From 27f7b1e44a54ad9cd9135d0b760f825288823eea Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Sat, 7 Sep 2024 20:47:50 +0900 Subject: [PATCH 01/11] metal containing monomers updated using acedrg + metalcoord --- 0/067.cif | 418 ++++++ 0/08T.cif | 378 +++++ 0/0H2.cif | 435 ++++++ 0/0OD.cif | 503 +++++++ 0/0TE.cif | 318 +++++ 0/0TN.cif | 769 +++++++++++ 1/118.cif | 691 ++++++---- 1/11R.cif | 1861 +++++++++++++------------ 1/188.cif | 585 ++++---- 1/1CL.cif | 505 ++++--- 1/1FH.cif | 1337 ++++++++++-------- 1/1PT.cif | 330 +++-- 2/2FH.cif | 1319 ++++++++++-------- 2/2GO.cif | 1950 +++++++++++++------------- 2/2I2.cif | 305 +++++ 2/2J0.cif | 753 ++++++++++ 2/2MO.cif | 225 ++- 3/31Q.cif | 300 ++-- 3/35N.cif | 346 +++++ 3/3CG.cif | 247 ++++ 3/3G0.cif | 99 ++ 3/3T3.cif | 529 +++++++ 3/3WB.cif | 769 +++++++++++ 3/3ZZ.cif | 1180 ++++++++-------- 4/498.cif | 452 ++++++ 4/4A6.cif | 267 ++++ 4/4HE.cif | 700 ++++++++++ 4/4IR.cif | 647 +++++++++ 4/4KV.cif | 330 +++++ 4/4SM.cif | 271 +++- 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CAC CAC C CR16 0 17.748 4.990 14.968 +067 CAD CAD C CR16 0 17.276 3.944 15.748 +067 OAE OAE O O 0 13.984 2.360 16.777 +067 CAF CAF C CR5 0 18.554 8.599 12.735 +067 NAG NAG N NR5 0 17.391 7.105 13.797 +067 CAH CAH C CR6 0 16.893 6.027 14.607 +067 CAI CAI C CR6 0 15.946 3.929 16.156 +067 SAJ SAJ S S3 0 15.339 2.598 17.153 +067 NAK NAK N N32 0 16.157 1.265 16.804 +067 CAL CAL C CR15 0 18.652 7.562 13.622 +067 CAM CAM C CR16 0 15.563 6.015 15.019 +067 CAN CAN C CR16 0 15.091 4.967 15.797 +067 OAO OAO O O 0 15.630 2.924 18.510 +067 CAP CAP C CR5 -1 19.603 9.451 12.183 +067 CAQ CAQ C CR15 0 21.009 9.308 12.399 +067 CAR CAR C CR15 0 21.668 10.321 11.677 +067 CAS CAS C CR15 0 20.691 11.097 11.006 +067 CAT CAT C CR15 0 19.422 10.567 11.310 +067 CAU CAU C CR15 -1 19.395 11.666 15.051 +067 CAV CAV C CR15 0 19.207 12.769 14.187 +067 CAW CAW C CR15 0 20.478 13.298 13.871 +067 CAX CAX C CR15 0 21.453 12.523 14.540 +067 CAY CAY C CR15 0 20.783 11.514 15.269 +067 HAC HAC H H 0 18.644 4.996 14.690 +067 HAD HAD H H 0 17.851 3.246 15.992 +067 HNAK HNAK H H 0 15.898 0.582 17.256 +067 HNAA HNAA H H 0 16.261 1.139 15.960 +067 HAL HAL H H 0 19.427 7.229 14.032 +067 HAM HAM H H 0 14.984 6.712 14.777 +067 HAN HAN H H 0 14.197 4.957 16.076 +067 HAQ HAQ H H 0 21.407 8.644 12.937 +067 HAR HAR H H 0 22.598 10.461 11.647 +067 HAS HAS H H 0 20.860 11.840 10.454 +067 HAT HAT H H 0 18.587 10.881 11.002 +067 HAU HAU H H 0 18.715 11.128 15.417 +067 HAV HAV H H 0 18.380 13.093 13.877 +067 HAW HAW H H 0 20.647 14.037 13.314 +067 HAX HAX H H 0 22.384 12.655 14.506 +067 HAY HAY H H 0 21.190 10.857 15.806 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +067 NAA N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,3|C<3>} +067 NAB N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +067 CAC C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +067 CAD C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +067 OAE O(SC[6a]NO) +067 CAF C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>} +067 NAG N[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>} +067 CAH C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>} +067 CAI C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +067 SAJ S(C[6a]C[6a]2)(NHH)(O)2 +067 NAK N(SC[6a]OO)(H)2 +067 CAL C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>} +067 CAM C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +067 CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +067 OAO O(SC[6a]NO) +067 CAP C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|N<2>,1|N<3>,3|H<1>} +067 CAQ C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>} +067 CAR C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +067 CAS C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +067 CAT C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>} +067 CAU C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 CAV C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 CAW C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 CAX C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 CAY C[5a](C[5a]C[5a]H)2(H){2|H<1>} +067 HAC H(C[6a]C[6a]2) +067 HAD H(C[6a]C[6a]2) +067 HNAK H(NHS) +067 HNAA H(NHS) +067 HAL H(C[5a]C[5a]N[5a]) +067 HAM H(C[6a]C[6a]2) +067 HAN H(C[6a]C[6a]2) +067 HAQ H(C[5a]C[5a]2) +067 HAR H(C[5a]C[5a]2) +067 HAS H(C[5a]C[5a]2) +067 HAT H(C[5a]C[5a]2) +067 HAU H(C[5a]C[5a]2) +067 HAV H(C[5a]C[5a]2) +067 HAW H(C[5a]C[5a]2) +067 HAX H(C[5a]C[5a]2) +067 HAY H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +067 RU CAP SING n 2.18 0.03 2.18 0.03 +067 RU CAQ SING n 2.18 0.03 2.18 0.03 +067 RU CAR SING n 2.18 0.03 2.18 0.03 +067 RU CAS SING n 2.18 0.03 2.18 0.03 +067 RU CAT SING n 2.18 0.03 2.18 0.03 +067 RU CAU SING n 2.18 0.03 2.18 0.03 +067 RU CAV SING n 2.18 0.03 2.18 0.03 +067 RU CAW SING n 2.18 0.03 2.18 0.03 +067 RU CAX SING n 2.18 0.03 2.18 0.03 +067 RU CAY SING n 2.18 0.03 2.18 0.03 +067 NAA NAB DOUBLE y 1.303 0.0100 1.303 0.0100 +067 NAA CAF SINGLE y 1.365 0.0100 1.365 0.0100 +067 NAB NAG SINGLE y 1.357 0.0100 1.357 0.0100 +067 CAC CAD DOUBLE y 1.383 0.0100 1.383 0.0100 +067 CAC CAH SINGLE y 1.383 0.0100 1.383 0.0100 +067 CAD CAI SINGLE y 1.387 0.0100 1.387 0.0100 +067 OAE SAJ DOUBLE n 1.426 0.0100 1.426 0.0100 +067 CAF CAL DOUBLE y 1.372 0.0169 1.372 0.0169 +067 CAF CAP SINGLE n 1.459 0.0100 1.459 0.0100 +067 NAG CAH SINGLE n 1.428 0.0100 1.428 0.0100 +067 NAG CAL SINGLE y 1.350 0.0100 1.350 0.0100 +067 CAH CAM DOUBLE y 1.383 0.0100 1.383 0.0100 +067 CAI SAJ SINGLE n 1.767 0.0100 1.767 0.0100 +067 CAI CAN DOUBLE y 1.387 0.0100 1.387 0.0100 +067 SAJ NAK SINGLE n 1.602 0.0108 1.602 0.0108 +067 SAJ OAO DOUBLE n 1.426 0.0100 1.426 0.0100 +067 CAM CAN SINGLE y 1.383 0.0100 1.383 0.0100 +067 CAP CAQ SINGLE y 1.429 0.0100 1.429 0.0100 +067 CAP CAT SINGLE y 1.429 0.0100 1.429 0.0100 +067 CAQ CAR DOUBLE y 1.404 0.0200 1.404 0.0200 +067 CAR CAS SINGLE y 1.411 0.0182 1.411 0.0182 +067 CAS CAT DOUBLE y 1.404 0.0200 1.404 0.0200 +067 CAU CAV SINGLE y 1.411 0.0182 1.411 0.0182 +067 CAU CAY SINGLE y 1.411 0.0182 1.411 0.0182 +067 CAV CAW DOUBLE y 1.411 0.0182 1.411 0.0182 +067 CAW CAX SINGLE y 1.411 0.0182 1.411 0.0182 +067 CAX CAY DOUBLE y 1.411 0.0182 1.411 0.0182 +067 CAC HAC SINGLE n 1.085 0.0150 0.938 0.0117 +067 CAD HAD SINGLE n 1.085 0.0150 0.937 0.0168 +067 NAK HNAK SINGLE n 1.018 0.0520 0.860 0.0200 +067 NAK HNAA SINGLE n 1.018 0.0520 0.860 0.0200 +067 CAL HAL SINGLE n 1.085 0.0150 0.937 0.0137 +067 CAM HAM SINGLE n 1.085 0.0150 0.938 0.0117 +067 CAN HAN SINGLE n 1.085 0.0150 0.937 0.0168 +067 CAQ HAQ SINGLE n 1.085 0.0150 0.943 0.0157 +067 CAR HAR SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAS HAS SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAT HAT SINGLE n 1.085 0.0150 0.943 0.0157 +067 CAU HAU SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAV HAV SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAW HAW SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAX HAX SINGLE n 1.085 0.0150 0.941 0.0156 +067 CAY HAY SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +067 NAB NAA CAF 108.688 1.50 +067 NAA NAB NAG 107.191 1.50 +067 CAD CAC CAH 119.448 1.50 +067 CAD CAC HAC 120.264 1.50 +067 CAH CAC HAC 120.288 1.50 +067 CAC CAD CAI 119.805 1.50 +067 CAC CAD HAD 120.083 1.50 +067 CAI CAD HAD 120.112 1.50 +067 NAA CAF CAL 108.069 1.50 +067 NAA CAF CAP 121.909 3.00 +067 CAL CAF CAP 130.022 3.00 +067 NAB NAG CAH 119.787 1.50 +067 NAB NAG CAL 110.305 1.50 +067 CAH NAG CAL 129.908 3.00 +067 CAC CAH NAG 119.542 1.50 +067 CAC CAH CAM 120.916 1.50 +067 NAG CAH CAM 119.542 1.50 +067 CAD CAI SAJ 119.711 1.50 +067 CAD CAI CAN 120.578 1.50 +067 SAJ CAI CAN 119.712 1.50 +067 OAE SAJ CAI 107.403 1.50 +067 OAE SAJ NAK 107.150 1.50 +067 OAE SAJ OAO 119.006 1.50 +067 CAI SAJ NAK 108.409 1.50 +067 CAI SAJ OAO 107.403 1.50 +067 NAK SAJ OAO 107.150 1.50 +067 SAJ NAK HNAK 113.417 3.00 +067 SAJ NAK HNAA 113.417 3.00 +067 HNAK NAK HNAA 116.246 3.00 +067 CAF CAL NAG 105.746 1.50 +067 CAF CAL HAL 128.244 3.00 +067 NAG CAL HAL 126.010 3.00 +067 CAH CAM CAN 119.448 1.50 +067 CAH CAM HAM 120.288 1.50 +067 CAN CAM HAM 120.264 1.50 +067 CAI CAN CAM 119.805 1.50 +067 CAI CAN HAN 120.112 1.50 +067 CAM CAN HAN 120.083 1.50 +067 CAF CAP CAQ 126.159 1.50 +067 CAF CAP CAT 126.159 1.50 +067 CAQ CAP CAT 107.682 2.33 +067 CAP CAQ CAR 108.153 1.50 +067 CAP CAQ HAQ 124.872 1.91 +067 CAR CAQ HAQ 126.976 2.30 +067 CAQ CAR CAS 108.006 1.50 +067 CAQ CAR HAR 125.997 2.30 +067 CAS CAR HAR 125.997 2.30 +067 CAR CAS CAT 108.006 1.50 +067 CAR CAS HAS 125.997 2.30 +067 CAT CAS HAS 125.997 2.30 +067 CAP CAT CAS 108.153 1.50 +067 CAP CAT HAT 124.872 1.91 +067 CAS CAT HAT 126.976 2.30 +067 CAV CAU CAY 108.000 1.50 +067 CAV CAU HAU 126.000 2.30 +067 CAY CAU HAU 126.000 2.30 +067 CAU CAV CAW 108.000 1.50 +067 CAU CAV HAV 126.000 2.30 +067 CAW CAV HAV 126.000 2.30 +067 CAV CAW CAX 108.000 1.50 +067 CAV CAW HAW 126.000 2.30 +067 CAX CAW HAW 126.000 2.30 +067 CAW CAX CAY 108.000 1.50 +067 CAW CAX HAX 126.000 2.30 +067 CAY CAX HAX 126.000 2.30 +067 CAU CAY CAX 108.000 1.50 +067 CAU CAY HAY 126.000 2.30 +067 CAX CAY HAY 126.000 2.30 +067 CAP RU CAQ 38.554 4.21 +067 CAP RU CAR 64.51 4.005 +067 CAP RU CAT 38.554 4.21 +067 CAP RU CAS 64.51 4.005 +067 CAP RU CAU 111.947 4.352 +067 CAP RU CAV 126.042 6.008 +067 CAP RU CAW 159.434 7.146 +067 CAP RU CAX 159.434 7.146 +067 CAP RU CAY 126.042 6.008 +067 CAQ RU CAR 38.554 4.21 +067 CAQ RU CAT 64.51 4.005 +067 CAQ RU CAS 64.51 4.005 +067 CAQ RU CAU 126.042 6.008 +067 CAQ RU CAV 159.434 7.146 +067 CAQ RU CAW 159.434 7.146 +067 CAQ RU CAX 126.042 6.008 +067 CAQ RU CAY 111.947 4.352 +067 CAR RU CAT 64.51 4.005 +067 CAR RU CAS 38.554 4.21 +067 CAR RU CAU 159.434 7.146 +067 CAR RU CAV 159.434 7.146 +067 CAR RU CAW 126.042 6.008 +067 CAR RU CAX 111.947 4.352 +067 CAR RU CAY 126.042 6.008 +067 CAT RU CAS 38.554 4.21 +067 CAT RU CAU 126.042 6.008 +067 CAT RU CAV 111.947 4.352 +067 CAT RU CAW 126.042 6.008 +067 CAT RU CAX 159.434 7.146 +067 CAT RU CAY 159.434 7.146 +067 CAS RU CAU 159.434 7.146 +067 CAS RU CAV 126.042 6.008 +067 CAS RU CAW 111.947 4.352 +067 CAS RU CAX 126.042 6.008 +067 CAS RU CAY 159.434 7.146 +067 CAU RU CAV 38.554 4.21 +067 CAU RU CAW 64.51 4.005 +067 CAU RU CAX 64.51 4.005 +067 CAU RU CAY 38.554 4.21 +067 CAV RU CAW 38.554 4.21 +067 CAV RU CAX 64.51 4.005 +067 CAV RU CAY 64.51 4.005 +067 CAW RU CAX 38.554 4.21 +067 CAW RU CAY 64.51 4.005 +067 CAX RU CAY 38.554 4.21 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +067 const_21 CAF NAA NAB NAG 0.000 0.0 1 +067 const_64 CAL CAF NAA NAB 0.000 0.0 1 +067 const_13 CAH CAM CAN CAI 0.000 0.0 1 +067 const_16 HAM CAM CAN HAN 0.000 0.0 1 +067 const_32 CAT CAP CAQ CAR 0.000 0.0 1 +067 const_35 CAF CAP CAQ HAQ 0.000 0.0 1 +067 const_78 CAQ CAP CAT CAS 0.000 0.0 1 +067 const_81 CAF CAP CAT HAT 0.000 0.0 1 +067 const_36 CAP CAQ CAR CAS 0.000 0.0 1 +067 const_39 HAQ CAQ CAR HAR 0.000 0.0 1 +067 const_40 CAQ CAR CAS CAT 0.000 0.0 1 +067 const_43 HAR CAR CAS HAS 0.000 0.0 1 +067 const_44 CAR CAS CAT CAP 0.000 0.0 1 +067 const_47 HAS CAS CAT HAT 0.000 0.0 1 +067 const_22 NAA NAB NAG CAL 0.000 0.0 1 +067 const_48 CAY CAU CAV CAW 0.000 0.0 1 +067 const_51 HAU CAU CAV HAV 0.000 0.0 1 +067 const_82 CAV CAU CAY CAX 0.000 0.0 1 +067 const_85 HAU CAU CAY HAY 0.000 0.0 1 +067 const_52 CAU CAV CAW CAX 0.000 0.0 1 +067 const_55 HAV CAV CAW HAW 0.000 0.0 1 +067 const_56 CAV CAW CAX CAY 0.000 0.0 1 +067 const_59 HAW CAW CAX HAX 0.000 0.0 1 +067 const_60 CAW CAX CAY CAU 0.000 0.0 1 +067 const_63 HAX CAX CAY HAY 0.000 0.0 1 +067 const_sp2_sp2_1 CAH CAC CAD CAI 0.000 0.0 1 +067 const_sp2_sp2_4 HAC CAC CAD HAD 0.000 0.0 1 +067 const_66 CAD CAC CAH CAM 0.000 0.0 1 +067 const_69 HAC CAC CAH NAG 0.000 0.0 1 +067 const_sp2_sp2_5 CAC CAD CAI CAN 0.000 0.0 1 +067 const_sp2_sp2_8 HAD CAD CAI SAJ 0.000 0.0 1 +067 const_28 NAA CAF CAL NAG 0.000 0.0 1 +067 const_31 CAP CAF CAL HAL 0.000 0.0 1 +067 sp2_sp2_70 CAL CAF CAP CAQ 180.000 20 2 +067 sp2_sp2_73 NAA CAF CAP CAT 180.000 20 2 +067 const_24 CAF CAL NAG NAB 0.000 0.0 1 +067 const_27 HAL CAL NAG CAH 0.000 0.0 1 +067 sp2_sp2_74 CAC CAH NAG CAL 180.000 20 2 +067 sp2_sp2_77 CAM CAH NAG NAB 180.000 20 2 +067 const_17 CAC CAH CAM CAN 0.000 0.0 1 +067 const_20 NAG CAH CAM HAM 0.000 0.0 1 +067 const_sp2_sp2_9 CAD CAI CAN CAM 0.000 0.0 1 +067 const_12 SAJ CAI CAN HAN 0.000 0.0 1 +067 sp2_sp3_1 CAD CAI SAJ OAE 150.000 10.0 6 +067 sp3_sp3_2 HNAK NAK SAJ OAE -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +067 chir_1 SAJ OAE OAO NAK both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +067 plan-1 CAF 0.020 +067 plan-1 CAH 0.020 +067 plan-1 CAL 0.020 +067 plan-1 CAP 0.020 +067 plan-1 HAL 0.020 +067 plan-1 NAA 0.020 +067 plan-1 NAB 0.020 +067 plan-1 NAG 0.020 +067 plan-2 CAC 0.020 +067 plan-2 CAD 0.020 +067 plan-2 CAH 0.020 +067 plan-2 CAI 0.020 +067 plan-2 CAM 0.020 +067 plan-2 CAN 0.020 +067 plan-2 HAC 0.020 +067 plan-2 HAD 0.020 +067 plan-2 HAM 0.020 +067 plan-2 HAN 0.020 +067 plan-2 NAG 0.020 +067 plan-2 SAJ 0.020 +067 plan-3 CAF 0.020 +067 plan-3 CAP 0.020 +067 plan-3 CAQ 0.020 +067 plan-3 CAR 0.020 +067 plan-3 CAS 0.020 +067 plan-3 CAT 0.020 +067 plan-3 HAQ 0.020 +067 plan-3 HAR 0.020 +067 plan-3 HAS 0.020 +067 plan-3 HAT 0.020 +067 plan-4 CAU 0.020 +067 plan-4 CAV 0.020 +067 plan-4 CAW 0.020 +067 plan-4 CAX 0.020 +067 plan-4 CAY 0.020 +067 plan-4 HAU 0.020 +067 plan-4 HAV 0.020 +067 plan-4 HAW 0.020 +067 plan-4 HAX 0.020 +067 plan-4 HAY 0.020 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +067 acedrg 283 "dictionary generator" +067 acedrg_database 12 "data source" +067 rdkit 2019.09.1 "Chemoinformatics tool" +067 servalcat 0.4.57 'optimization tool' diff --git a/0/08T.cif b/0/08T.cif new file mode 100644 index 0000000000..6bcac7b38e --- /dev/null +++ b/0/08T.cif @@ -0,0 +1,378 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +08T 08T . NON-POLYMER 42 30 . + +data_comp_08T + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +08T BE BE BE BE 4.00 16.404 -45.642 43.897 +08T PA PA P P 0 21.511 -46.298 41.942 +08T PB PB P P 0 19.070 -47.209 43.319 +08T "C5'" C5' C CH2 0 20.893 -44.786 39.887 +08T "O5'" O5' O O2 0 21.693 -44.951 41.095 +08T "C4'" C4' C CH1 0 21.438 -43.649 39.051 +08T "O4'" O4' O O2 0 21.559 -42.464 39.865 +08T "C3'" C3' C CH1 0 22.838 -43.851 38.456 +08T "O3'" O3' O OH1 0 22.731 -44.571 37.233 +08T "C2'" C2' C CH1 0 23.341 -42.410 38.279 +08T "O2'" O2' O OH1 0 22.963 -41.844 37.038 +08T "C1'" C1' C CH1 0 22.675 -41.678 39.452 +08T N1 N1 N NRD6 0 26.538 -38.845 41.309 +08T O1A O1A O OP -1 22.337 -46.195 43.172 +08T O1B O1B O O 0 18.840 -48.473 42.514 +08T F1 F1 F F -1 15.193 -46.568 43.614 +08T C2 C2 C CR16 0 25.871 -38.815 40.150 +08T O2A O2A O O 0 21.725 -47.490 41.082 +08T O2B O2B O OP -1 19.883 -47.456 44.575 +08T F2 F2 F F -1 16.324 -44.394 42.982 +08T N3 N3 N NRD6 0 24.873 -39.587 39.735 +08T O3A O3A O O2 0 19.973 -46.241 42.386 +08T O3B O3B O OP -1 17.787 -46.450 43.595 +08T F3 F3 F F -1 16.379 -45.198 45.382 +08T C4 C4 C CR56 0 24.546 -40.499 40.667 +08T C5 C5 C CR56 0 25.141 -40.652 41.905 +08T C6 C6 C CR6 0 26.191 -39.773 42.234 +08T N6 N6 N NH2 0 26.851 -39.809 43.392 +08T N7 N7 N NRD5 0 24.551 -41.693 42.606 +08T C8 C8 C CR15 0 23.629 -42.141 41.789 +08T N9 N9 N NR5 0 23.569 -41.464 40.595 +08T H1 H1 H H 0 20.905 -45.624 39.356 +08T H2 H2 H H 0 19.954 -44.590 40.135 +08T H3 H3 H H 0 20.793 -43.474 38.317 +08T H4 H4 H H 0 23.429 -44.342 39.086 +08T H5 H5 H H 0 23.493 -44.789 36.951 +08T H6 H6 H H 0 24.327 -42.382 38.384 +08T H7 H7 H H 0 23.370 -41.119 36.906 +08T H8 H8 H H 0 22.335 -40.778 39.127 +08T H10 H10 H H 0 26.151 -38.149 39.539 +08T H12 H12 H H 0 27.502 -39.237 43.550 +08T H13 H13 H H 0 26.636 -40.407 44.002 +08T H14 H14 H H 0 23.059 -42.858 42.001 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +08T PA P(OC)(OP)(O)2 +08T PB P(OP)(O)3 +08T "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +08T "O5'" O(CC[5]HH)(PO3) +08T "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +08T "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +08T "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +08T "O3'" O(C[5]C[5]2H)(H) +08T "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +08T "O2'" O(C[5]C[5]2H)(H) +08T "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +08T N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +08T O1A O(PO3) +08T O1B O(PO3) +08T F1 F +08T C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +08T O2A O(PO3) +08T O2B O(PO3) +08T F2 F +08T N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +08T O3A O(PO3)2 +08T O3B O(PO3) +08T F3 F +08T C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +08T C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +08T C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +08T N6 N(C[6a]C[5a,6a]N[6a])(H)2 +08T N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +08T C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +08T N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +08T H1 H(CC[5]HO) +08T H2 H(CC[5]HO) +08T H3 H(C[5]C[5]O[5]C) +08T H4 H(C[5]C[5]2O) +08T H5 H(OC[5]) +08T H6 H(C[5]C[5]2O) +08T H7 H(OC[5]) +08T H8 H(C[5]N[5a]C[5]O[5]) +08T H10 H(C[6a]N[6a]2) +08T H12 H(NC[6a]H) +08T H13 H(NC[6a]H) +08T H14 H(C[5a]N[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +08T F1 BE SING n 1.55 0.03 1.55 0.03 +08T BE F3 SING n 1.55 0.03 1.55 0.03 +08T O3B BE SING n 1.63 0.03 1.63 0.03 +08T BE F2 SING n 1.55 0.03 1.55 0.03 +08T "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +08T "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +08T "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +08T "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +08T "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +08T "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +08T "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +08T "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +08T "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +08T "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +08T C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +08T N3 C4 DOUBLE y 1.344 0.0100 1.344 0.0100 +08T PA O2A DOUBLE n 1.485 0.0100 1.485 0.0100 +08T N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +08T PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +08T C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +08T C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +08T C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +08T PA O1A SINGLE n 1.485 0.0100 1.485 0.0100 +08T PA O3A SINGLE n 1.601 0.0120 1.601 0.0120 +08T N1 C6 SINGLE y 1.355 0.0106 1.355 0.0106 +08T C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +08T C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +08T PB O3A SINGLE n 1.620 0.0143 1.620 0.0143 +08T N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +08T C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +08T PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 +08T PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 +08T PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 +08T "C5'" H1 SINGLE n 1.092 0.0100 0.991 0.0200 +08T "C5'" H2 SINGLE n 1.092 0.0100 0.991 0.0200 +08T "C4'" H3 SINGLE n 1.092 0.0100 0.990 0.0200 +08T "C3'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +08T "O3'" H5 SINGLE n 0.972 0.0180 0.839 0.0200 +08T "C2'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +08T "O2'" H7 SINGLE n 0.972 0.0180 0.839 0.0200 +08T "C1'" H8 SINGLE n 1.092 0.0100 1.016 0.0200 +08T C2 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +08T N6 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +08T N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 +08T C8 H14 SINGLE n 1.085 0.0150 0.942 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +08T BE O3B PB 180.00 5.0 +08T O2A PA "O5'" 109.340 2.31 +08T O2A PA O1A 118.805 3.00 +08T O2A PA O3A 109.053 3.00 +08T "O5'" PA O1A 109.340 2.31 +08T "O5'" PA O3A 100.137 3.00 +08T O1A PA O3A 109.053 3.00 +08T O3A PB O1B 106.004 3.00 +08T O3A PB O3B 106.004 3.00 +08T O3A PB O2B 106.004 3.00 +08T O1B PB O3B 112.609 3.00 +08T O1B PB O2B 112.609 3.00 +08T O3B PB O2B 112.609 3.00 +08T "C4'" "C5'" "O5'" 109.454 1.61 +08T "C4'" "C5'" H1 109.589 1.50 +08T "C4'" "C5'" H2 109.589 1.50 +08T "O5'" "C5'" H1 109.882 1.50 +08T "O5'" "C5'" H2 109.882 1.50 +08T H1 "C5'" H2 108.471 1.50 +08T "C5'" "O5'" PA 116.362 1.50 +08T "C3'" "C4'" "C5'" 115.288 1.50 +08T "C3'" "C4'" "O4'" 105.318 1.50 +08T "C3'" "C4'" H3 109.322 2.54 +08T "C5'" "C4'" "O4'" 109.154 1.50 +08T "C5'" "C4'" H3 108.351 1.59 +08T "O4'" "C4'" H3 109.120 1.50 +08T "C4'" "O4'" "C1'" 109.502 2.85 +08T "O3'" "C3'" "C4'" 110.713 3.00 +08T "O3'" "C3'" "C2'" 111.671 3.00 +08T "O3'" "C3'" H4 110.541 2.08 +08T "C4'" "C3'" "C2'" 102.593 1.50 +08T "C4'" "C3'" H4 110.577 3.00 +08T "C2'" "C3'" H4 110.454 1.85 +08T "C3'" "O3'" H5 109.389 3.00 +08T "O2'" "C2'" "C3'" 112.677 3.00 +08T "O2'" "C2'" "C1'" 110.814 3.00 +08T "O2'" "C2'" H6 110.904 1.50 +08T "C3'" "C2'" "C1'" 101.406 1.50 +08T "C3'" "C2'" H6 110.788 1.91 +08T "C1'" "C2'" H6 110.342 1.91 +08T "C2'" "O2'" H7 109.217 3.00 +08T "C2'" "C1'" "O4'" 106.114 1.65 +08T "C2'" "C1'" N9 113.380 2.77 +08T "C2'" "C1'" H8 109.222 1.50 +08T "O4'" "C1'" N9 108.577 1.50 +08T "O4'" "C1'" H8 109.833 2.53 +08T N9 "C1'" H8 109.411 1.50 +08T C2 N1 C6 118.603 1.50 +08T N3 C2 N1 129.210 1.50 +08T N3 C2 H10 115.427 1.50 +08T N1 C2 H10 115.363 1.50 +08T C2 N3 C4 111.101 1.50 +08T PA O3A PB 132.613 3.00 +08T N3 C4 N9 127.848 1.50 +08T N3 C4 C5 126.355 1.50 +08T N9 C4 C5 105.797 1.50 +08T C4 C5 C6 117.356 1.50 +08T C4 C5 N7 110.646 1.50 +08T C6 C5 N7 131.998 1.50 +08T N1 C6 C5 117.375 1.50 +08T N1 C6 N6 118.852 1.50 +08T C5 C6 N6 123.773 1.50 +08T C6 N6 H12 119.818 3.00 +08T C6 N6 H13 119.818 3.00 +08T H12 N6 H13 120.363 3.00 +08T C5 N7 C8 103.906 1.50 +08T N9 C8 N7 113.692 1.50 +08T N9 C8 H14 122.949 1.50 +08T N7 C8 H14 123.359 1.50 +08T "C1'" N9 C4 126.969 2.94 +08T "C1'" N9 C8 127.072 3.00 +08T C4 N9 C8 105.958 1.50 +08T F1 BE F2 109.471 5.0 +08T F1 BE O3B 109.471 5.0 +08T F1 BE F3 109.471 5.0 +08T F2 BE O3B 109.471 5.0 +08T F2 BE F3 109.471 5.0 +08T O3B BE F3 109.471 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +08T sp3_sp3_57 PB O3A PA O2A 60.000 10.0 3 +08T sp3_sp3_54 "C5'" "O5'" PA O2A 60.000 10.0 3 +08T sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +08T const_sp2_sp2_1 N3 C2 N1 C6 0.000 0.0 1 +08T const_27 C5 C6 N1 C2 0.000 0.0 1 +08T const_sp2_sp2_3 N1 C2 N3 C4 0.000 0.0 1 +08T const_sp2_sp2_5 C5 C4 N3 C2 0.000 0.0 1 +08T sp3_sp3_60 PA O3A PB O1B 60.000 10.0 3 +08T const_sp2_sp2_7 N3 C4 C5 C6 0.000 0.0 1 +08T const_10 N9 C4 C5 N7 0.000 0.0 1 +08T const_15 C5 C4 N9 C8 0.000 0.0 1 +08T const_18 N3 C4 N9 "C1'" 0.000 0.0 1 +08T const_11 C4 C5 C6 N1 0.000 0.0 1 +08T const_14 N7 C5 C6 N6 0.000 0.0 1 +08T const_25 C4 C5 N7 C8 0.000 0.0 1 +08T sp2_sp2_29 C5 C6 N6 H12 180.000 5.0 2 +08T sp2_sp2_32 N1 C6 N6 H13 180.000 5.0 2 +08T const_23 N9 C8 N7 C5 0.000 0.0 1 +08T const_19 N7 C8 N9 C4 0.000 0.0 1 +08T const_22 H14 C8 N9 "C1'" 0.000 0.0 1 +08T sp3_sp3_49 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +08T sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +08T sp3_sp3_47 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +08T sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +08T sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +08T sp3_sp3_31 "C4'" "C3'" "O3'" H5 180.000 10.0 3 +08T sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +08T sp3_sp3_20 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +08T sp3_sp3_34 "C3'" "C2'" "O2'" H7 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +08T chir_1 PA O3A "O5'" O1A both +08T chir_2 "C4'" "O4'" "C3'" "C5'" negative +08T chir_3 "C3'" "O3'" "C4'" "C2'" positive +08T chir_4 "C2'" "O2'" "C1'" "C3'" negative +08T chir_5 "C1'" "O4'" N9 "C2'" negative +08T chir_6 PB O3A O3B O2B both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +08T plan-1 C2 0.020 +08T plan-1 C4 0.020 +08T plan-1 C5 0.020 +08T plan-1 C6 0.020 +08T plan-1 H10 0.020 +08T plan-1 N1 0.020 +08T plan-1 N3 0.020 +08T plan-1 N6 0.020 +08T plan-1 N7 0.020 +08T plan-1 N9 0.020 +08T plan-2 "C1'" 0.020 +08T plan-2 C4 0.020 +08T plan-2 C5 0.020 +08T plan-2 C6 0.020 +08T plan-2 C8 0.020 +08T plan-2 H14 0.020 +08T plan-2 N3 0.020 +08T plan-2 N7 0.020 +08T plan-2 N9 0.020 +08T plan-3 C6 0.020 +08T plan-3 H12 0.020 +08T plan-3 H13 0.020 +08T plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +08T ring-1 C4' NO +08T ring-1 O4' NO +08T ring-1 C3' NO +08T ring-1 C2' NO +08T ring-1 C1' NO +08T ring-2 N1 YES +08T ring-2 C2 YES +08T ring-2 N3 YES +08T ring-2 C4 YES +08T ring-2 C5 YES +08T ring-2 C6 YES +08T ring-3 C4 YES +08T ring-3 C5 YES +08T ring-3 N7 YES +08T ring-3 C8 YES +08T ring-3 N9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +08T acedrg 287 "dictionary generator" +08T acedrg_database 12 "data source" +08T rdkit 2019.09.1 "Chemoinformatics tool" +08T servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +08T servalcat 0.4.62 'optimization tool' diff --git a/0/0H2.cif b/0/0H2.cif new file mode 100644 index 0000000000..0a6d03b427 --- /dev/null +++ b/0/0H2.cif @@ -0,0 +1,435 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0H2 0H2 . NON-POLYMER 48 29 . + +data_comp_0H2 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0H2 RU1 RU1 RU RU 2.00 11.732 33.831 -17.275 +0H2 O47 O47 O O 0 16.461 36.491 -12.684 +0H2 C45 C45 C CR5 0 15.471 35.783 -12.698 +0H2 C26 C26 C CR56 0 14.705 35.308 -13.888 +0H2 N46 N46 N NR15 0 14.841 35.253 -11.589 +0H2 C27 C27 C CR5 0 13.739 34.514 -11.985 +0H2 O28 O28 O O 0 12.987 33.934 -11.223 +0H2 C29 C29 C CR56 0 13.629 34.540 -13.394 +0H2 C30 C30 C CR16 0 12.712 33.971 -14.279 +0H2 C32 C32 C CSP -1 12.876 34.165 -15.649 +0H2 C34 C34 C CR6 0 14.011 34.824 -16.151 +0H2 C25 C25 C CR16 0 14.871 35.476 -15.257 +0H2 C35 C35 C CR6 0 14.228 34.812 -17.624 +0H2 N49 N49 N NRD6 0 13.133 35.037 -18.384 +0H2 C40 C40 C CR16 0 13.293 35.034 -19.716 +0H2 C39 C39 C CR16 0 14.495 34.798 -20.342 +0H2 C38 C38 C CR16 0 15.601 34.558 -19.567 +0H2 C37 C37 C CR16 0 15.475 34.557 -18.193 +0H2 N23 N23 N NSP -1 10.607 35.588 -16.941 +0H2 C24 C24 C CSP 0 9.981 36.550 -16.752 +0H2 S44 S44 S S1 0 9.045 37.860 -16.527 +0H2 S2 S2 S S2 0 10.484 33.266 -19.113 +0H2 C7 C7 C CH2 0 8.799 32.835 -18.571 +0H2 C8 C8 C CH2 0 8.619 32.721 -17.089 +0H2 S9 S9 S S2 0 10.161 32.624 -16.132 +0H2 C10 C10 C CH2 0 10.624 30.868 -16.216 +0H2 C6 C6 C CH2 0 12.068 30.627 -16.524 +0H2 S5 S5 S S2 0 12.837 31.864 -17.611 +0H2 C4 C4 C CH2 0 12.456 31.268 -19.284 +0H2 C3 C3 C CH2 0 11.159 31.746 -19.860 +0H2 H1 H1 H H 0 15.098 35.370 -10.757 +0H2 H2 H2 H H 0 12.023 33.479 -13.939 +0H2 H3 H3 H H 0 15.585 35.991 -15.592 +0H2 H4 H4 H H 0 12.533 35.199 -20.251 +0H2 H5 H5 H H 0 14.556 34.801 -21.283 +0H2 H6 H6 H H 0 16.438 34.393 -19.968 +0H2 H7 H7 H H 0 16.225 34.396 -17.645 +0H2 H12 H12 H H 0 8.540 31.988 -18.983 +0H2 H13 H13 H H 0 8.184 33.519 -18.902 +0H2 H14 H14 H H 0 8.086 31.923 -16.901 +0H2 H15 H15 H H 0 8.110 33.496 -16.778 +0H2 H16 H16 H H 0 10.083 30.430 -16.903 +0H2 H17 H17 H H 0 10.412 30.449 -15.358 +0H2 H18 H18 H H 0 12.565 30.603 -15.682 +0H2 H19 H19 H H 0 12.156 29.747 -16.943 +0H2 H20 H20 H H 0 13.178 31.545 -19.883 +0H2 H21 H21 H H 0 12.448 30.290 -19.272 +0H2 H22 H22 H H 0 11.285 31.901 -20.817 +0H2 H23 H23 H H 0 10.503 31.027 -19.765 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0H2 O47 O(C[5]C[5,6]N[5]) +0H2 C45 C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>} +0H2 C26 C[5,6](C[5,6]C[5]C[6])(C[5]N[5]O)(C[6]C[6]H){1|C<2>,1|C<3>,1|O<1>,2|H<1>} +0H2 N46 N[5](C[5]C[5,6]O)2(H){2|C<3>} +0H2 C27 C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(O){1|C<2>,1|C<3>,1|H<1>,1|O<1>} +0H2 O28 O(C[5]C[5,6]N[5]) +0H2 C29 C[5,6](C[5,6]C[5]C[6])(C[5]N[5]O)(C[6]C[6]H){1|C<3>,1|O<1>,2|H<1>} +0H2 C30 C[6](C[5,6]C[5,6]C[5])(C[6]C[6])(H){1|N<3>,1|O<1>,3|C<3>} +0H2 C32 C[6](C[6]C[6a]C[6])(C[6]C[5,6]H){1|H<1>,1|N<2>,3|C<3>} +0H2 C34 C[6](C[6a]C[6a]N[6a])(C[6]C[5,6]H)(C[6]C[6]){2|H<1>,4|C<3>} +0H2 C25 C[6](C[5,6]C[5,6]C[5])(C[6]C[6a]C[6])(H){1|N<2>,1|N<3>,1|O<1>,3|C<3>} +0H2 C35 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(C[6]C[6]2){3|C<3>,3|H<1>} +0H2 N49 N[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +0H2 C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +0H2 C39 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +0H2 C38 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +0H2 C37 C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +0H2 N23 N(CS) +0H2 C24 C(N)(S) +0H2 S44 S(CN) +0H2 S2 S(CCHH)2 +0H2 C7 C(CHHS)(SC)(H)2 +0H2 C8 C(CHHS)(SC)(H)2 +0H2 S9 S(CCHH)2 +0H2 C10 C(CHHS)(SC)(H)2 +0H2 C6 C(CHHS)(SC)(H)2 +0H2 S5 S(CCHH)2 +0H2 C4 C(CHHS)(SC)(H)2 +0H2 C3 C(CHHS)(SC)(H)2 +0H2 H1 H(N[5]C[5]2) +0H2 H2 H(C[6]C[5,6]C[6]) +0H2 H3 H(C[6]C[5,6]C[6]) +0H2 H4 H(C[6a]C[6a]N[6a]) +0H2 H5 H(C[6a]C[6a]2) +0H2 H6 H(C[6a]C[6a]2) +0H2 H7 H(C[6a]C[6a]2) +0H2 H12 H(CCHS) +0H2 H13 H(CCHS) +0H2 H14 H(CCHS) +0H2 H15 H(CCHS) +0H2 H16 H(CCHS) +0H2 H17 H(CCHS) +0H2 H18 H(CCHS) +0H2 H19 H(CCHS) +0H2 H20 H(CCHS) +0H2 H21 H(CCHS) +0H2 H22 H(CCHS) +0H2 H23 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0H2 S2 RU1 SING n 2.31 0.06 2.31 0.06 +0H2 N49 RU1 SING n 2.11 0.07 2.11 0.07 +0H2 N23 RU1 SING n 2.11 0.07 2.11 0.07 +0H2 RU1 S5 SING n 2.31 0.06 2.31 0.06 +0H2 RU1 S9 SING n 2.31 0.06 2.31 0.06 +0H2 RU1 C32 SING n 1.96 0.16 1.96 0.16 +0H2 C40 C39 SINGLE y 1.376 0.0147 1.376 0.0147 +0H2 C39 C38 DOUBLE y 1.373 0.0140 1.373 0.0140 +0H2 N49 C40 DOUBLE y 1.340 0.0150 1.340 0.0150 +0H2 S2 C3 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C4 C3 SINGLE n 1.494 0.0200 1.494 0.0200 +0H2 C38 C37 SINGLE y 1.381 0.0130 1.381 0.0130 +0H2 S2 C7 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 S5 C4 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C7 C8 SINGLE n 1.494 0.0200 1.494 0.0200 +0H2 C35 N49 SINGLE y 1.351 0.0100 1.351 0.0100 +0H2 C35 C37 DOUBLE y 1.390 0.0140 1.390 0.0140 +0H2 C24 S44 DOUBLE n 1.625 0.0200 1.625 0.0200 +0H2 N23 C24 DOUBLE n 1.163 0.0200 1.163 0.0200 +0H2 C34 C35 SINGLE n 1.485 0.0100 1.485 0.0100 +0H2 C6 S5 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C8 S9 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C32 C34 DOUBLE n 1.387 0.0175 1.387 0.0175 +0H2 C34 C25 SINGLE n 1.391 0.0123 1.391 0.0123 +0H2 S9 C10 SINGLE n 1.814 0.0200 1.814 0.0200 +0H2 C10 C6 SINGLE n 1.494 0.0200 1.494 0.0200 +0H2 C30 C32 SINGLE n 1.375 0.0200 1.375 0.0200 +0H2 C26 C25 DOUBLE n 1.381 0.0141 1.381 0.0141 +0H2 C29 C30 DOUBLE n 1.387 0.0167 1.387 0.0167 +0H2 C26 C29 SINGLE n 1.406 0.0200 1.406 0.0200 +0H2 C45 C26 SINGLE n 1.498 0.0150 1.498 0.0150 +0H2 C27 C29 SINGLE n 1.409 0.0200 1.409 0.0200 +0H2 O47 C45 DOUBLE n 1.217 0.0148 1.217 0.0148 +0H2 C45 N46 SINGLE n 1.380 0.0129 1.380 0.0129 +0H2 N46 C27 SINGLE n 1.380 0.0129 1.380 0.0129 +0H2 C27 O28 DOUBLE n 1.217 0.0148 1.217 0.0148 +0H2 N46 H1 SINGLE n 1.013 0.0120 0.879 0.0200 +0H2 C30 H2 SINGLE n 1.085 0.0150 0.913 0.0200 +0H2 C25 H3 SINGLE n 1.085 0.0150 0.942 0.0180 +0H2 C40 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +0H2 C39 H5 SINGLE n 1.085 0.0150 0.943 0.0187 +0H2 C38 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +0H2 C37 H7 SINGLE n 1.085 0.0150 0.943 0.0200 +0H2 C7 H12 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C7 H13 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C8 H14 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C8 H15 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C10 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C10 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C6 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C6 H19 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C4 H20 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C4 H21 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C3 H22 SINGLE n 1.092 0.0100 0.978 0.0200 +0H2 C3 H23 SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0H2 RU1 N23 C24 180.00 5.0 +0H2 C26 C45 O47 126.818 2.99 +0H2 C26 C45 N46 107.876 3.00 +0H2 O47 C45 N46 125.306 2.19 +0H2 C25 C26 C29 119.623 3.00 +0H2 C25 C26 C45 132.459 3.00 +0H2 C29 C26 C45 107.917 1.50 +0H2 C45 N46 C27 108.413 2.21 +0H2 C45 N46 H1 125.794 3.00 +0H2 C27 N46 H1 125.794 3.00 +0H2 C29 C27 N46 107.876 3.00 +0H2 C29 C27 O28 126.818 2.99 +0H2 N46 C27 O28 125.306 2.19 +0H2 C30 C29 C26 120.543 3.00 +0H2 C30 C29 C27 131.540 3.00 +0H2 C26 C29 C27 107.917 1.50 +0H2 C32 C30 C29 119.643 1.50 +0H2 C32 C30 H2 121.294 3.00 +0H2 C29 C30 H2 119.063 3.00 +0H2 C34 C32 C30 120.464 1.75 +0H2 C35 C34 C32 118.865 3.00 +0H2 C35 C34 C25 121.473 3.00 +0H2 C32 C34 C25 119.662 2.61 +0H2 C34 C25 C26 120.065 2.75 +0H2 C34 C25 H3 119.387 2.02 +0H2 C26 C25 H3 120.549 1.50 +0H2 N49 C35 C37 122.109 1.50 +0H2 N49 C35 C34 116.106 1.50 +0H2 C37 C35 C34 121.785 1.50 +0H2 C40 N49 C35 117.118 2.48 +0H2 C39 C40 N49 123.709 1.50 +0H2 C39 C40 H4 118.470 1.50 +0H2 N49 C40 H4 117.828 1.50 +0H2 C40 C39 C38 118.558 1.50 +0H2 C40 C39 H5 120.654 1.50 +0H2 C38 C39 H5 120.789 1.50 +0H2 C39 C38 C37 119.345 1.50 +0H2 C39 C38 H6 120.390 1.50 +0H2 C37 C38 H6 120.265 1.50 +0H2 C38 C37 C35 119.156 1.50 +0H2 C38 C37 H7 120.565 1.50 +0H2 C35 C37 H7 120.280 1.50 +0H2 S44 C24 N23 177.704 3.00 +0H2 C3 S2 C7 102.179 2.56 +0H2 S2 C7 C8 113.910 3.00 +0H2 S2 C7 H12 108.614 1.50 +0H2 S2 C7 H13 108.614 1.50 +0H2 C8 C7 H12 109.010 3.00 +0H2 C8 C7 H13 109.010 3.00 +0H2 H12 C7 H13 108.004 3.00 +0H2 C7 C8 S9 113.910 3.00 +0H2 C7 C8 H14 109.010 3.00 +0H2 C7 C8 H15 109.010 3.00 +0H2 S9 C8 H14 108.614 1.50 +0H2 S9 C8 H15 108.614 1.50 +0H2 H14 C8 H15 108.004 3.00 +0H2 C8 S9 C10 102.179 2.56 +0H2 S9 C10 C6 113.910 3.00 +0H2 S9 C10 H16 108.614 1.50 +0H2 S9 C10 H17 108.614 1.50 +0H2 C6 C10 H16 109.010 3.00 +0H2 C6 C10 H17 109.010 3.00 +0H2 H16 C10 H17 108.004 3.00 +0H2 S5 C6 C10 113.910 3.00 +0H2 S5 C6 H18 108.614 1.50 +0H2 S5 C6 H19 108.614 1.50 +0H2 C10 C6 H18 109.010 3.00 +0H2 C10 C6 H19 109.010 3.00 +0H2 H18 C6 H19 108.004 3.00 +0H2 C4 S5 C6 102.179 2.56 +0H2 C3 C4 S5 113.910 3.00 +0H2 C3 C4 H20 109.010 3.00 +0H2 C3 C4 H21 109.010 3.00 +0H2 S5 C4 H20 108.614 1.50 +0H2 S5 C4 H21 108.614 1.50 +0H2 H20 C4 H21 108.004 3.00 +0H2 S2 C3 C4 113.910 3.00 +0H2 S2 C3 H22 108.614 1.50 +0H2 S2 C3 H23 108.614 1.50 +0H2 C4 C3 H22 109.010 3.00 +0H2 C4 C3 H23 109.010 3.00 +0H2 H22 C3 H23 108.004 3.00 +0H2 S9 RU1 C32 90.0 5.0 +0H2 S9 RU1 N49 180.0 5.0 +0H2 S9 RU1 N23 90.0 5.0 +0H2 S9 RU1 S2 90.0 5.0 +0H2 S9 RU1 S5 90.0 5.0 +0H2 C32 RU1 N49 90.0 5.0 +0H2 C32 RU1 N23 90.0 5.0 +0H2 C32 RU1 S2 180.0 5.0 +0H2 C32 RU1 S5 90.0 5.0 +0H2 N49 RU1 N23 90.0 5.0 +0H2 N49 RU1 S2 90.0 5.0 +0H2 N49 RU1 S5 90.0 5.0 +0H2 N23 RU1 S2 90.0 5.0 +0H2 N23 RU1 S5 180.0 5.0 +0H2 S2 RU1 S5 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0H2 const_29 C37 C35 N49 C40 0.000 0.0 1 +0H2 const_45 N49 C35 C37 C38 0.000 0.0 1 +0H2 const_48 C34 C35 C37 H7 0.000 0.0 1 +0H2 const_31 C39 C40 N49 C35 0.000 0.0 1 +0H2 const_33 C38 C39 C40 N49 0.000 0.0 1 +0H2 const_36 H5 C39 C40 H4 0.000 0.0 1 +0H2 const_37 C37 C38 C39 C40 0.000 0.0 1 +0H2 const_40 H6 C38 C39 H5 0.000 0.0 1 +0H2 const_41 C35 C37 C38 C39 0.000 0.0 1 +0H2 const_44 H7 C37 C38 H6 0.000 0.0 1 +0H2 sp2_sp2_13 C29 C26 C45 N46 0.000 5.0 1 +0H2 sp2_sp2_16 C25 C26 C45 O47 0.000 5.0 1 +0H2 sp2_sp2_53 C26 C45 N46 C27 0.000 5.0 1 +0H2 sp2_sp2_56 O47 C45 N46 H1 0.000 5.0 1 +0H2 sp3_sp3_13 C8 C7 S2 C3 180.000 10.0 3 +0H2 sp3_sp3_1 C4 C3 S2 C7 180.000 10.0 3 +0H2 sp3_sp3_19 S2 C7 C8 S9 180.000 10.0 3 +0H2 sp3_sp3_31 C7 C8 S9 C10 180.000 10.0 3 +0H2 sp3_sp3_34 C6 C10 S9 C8 180.000 10.0 3 +0H2 sp3_sp3_37 S9 C10 C6 S5 180.000 10.0 3 +0H2 sp3_sp3_28 C10 C6 S5 C4 180.000 10.0 3 +0H2 sp3_sp3_16 C3 C4 S5 C6 180.000 10.0 3 +0H2 sp3_sp3_4 S2 C3 C4 S5 180.000 10.0 3 +0H2 sp2_sp2_1 C34 C25 C26 C29 0.000 5.0 1 +0H2 sp2_sp2_4 H3 C25 C26 C45 0.000 5.0 1 +0H2 sp2_sp2_17 C25 C26 C29 C30 0.000 5.0 1 +0H2 sp2_sp2_20 C45 C26 C29 C27 0.000 5.0 1 +0H2 sp2_sp2_25 C29 C27 N46 C45 0.000 5.0 1 +0H2 sp2_sp2_28 O28 C27 N46 H1 0.000 5.0 1 +0H2 sp2_sp2_21 N46 C27 C29 C26 0.000 5.0 1 +0H2 sp2_sp2_24 O28 C27 C29 C30 0.000 5.0 1 +0H2 sp2_sp2_9 C26 C29 C30 C32 0.000 5.0 1 +0H2 sp2_sp2_12 C27 C29 C30 H2 0.000 5.0 1 +0H2 other_tor_3 C34 C32 C30 C29 0.000 20.0 1 +0H2 other_tor_2 C30 C32 C34 C35 180.000 20.0 1 +0H2 sp2_sp2_5 C26 C25 C34 C32 0.000 5.0 1 +0H2 sp2_sp2_8 H3 C25 C34 C35 0.000 5.0 1 +0H2 sp2_sp2_49 C25 C34 C35 C37 180.000 5.0 2 +0H2 sp2_sp2_52 C32 C34 C35 N49 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0H2 plan-1 C34 0.020 +0H2 plan-1 C35 0.020 +0H2 plan-1 C37 0.020 +0H2 plan-1 C38 0.020 +0H2 plan-1 C39 0.020 +0H2 plan-1 C40 0.020 +0H2 plan-1 H4 0.020 +0H2 plan-1 H5 0.020 +0H2 plan-1 H6 0.020 +0H2 plan-1 H7 0.020 +0H2 plan-1 N49 0.020 +0H2 plan-2 C26 0.020 +0H2 plan-2 C45 0.020 +0H2 plan-2 N46 0.020 +0H2 plan-2 O47 0.020 +0H2 plan-3 C25 0.020 +0H2 plan-3 C26 0.020 +0H2 plan-3 C29 0.020 +0H2 plan-3 C45 0.020 +0H2 plan-4 C27 0.020 +0H2 plan-4 C45 0.020 +0H2 plan-4 H1 0.020 +0H2 plan-4 N46 0.020 +0H2 plan-5 C27 0.020 +0H2 plan-5 C29 0.020 +0H2 plan-5 N46 0.020 +0H2 plan-5 O28 0.020 +0H2 plan-6 C26 0.020 +0H2 plan-6 C27 0.020 +0H2 plan-6 C29 0.020 +0H2 plan-6 C30 0.020 +0H2 plan-7 C29 0.020 +0H2 plan-7 C30 0.020 +0H2 plan-7 C32 0.020 +0H2 plan-7 H2 0.020 +0H2 plan-8 C25 0.020 +0H2 plan-8 C32 0.020 +0H2 plan-8 C34 0.020 +0H2 plan-8 C35 0.020 +0H2 plan-9 C25 0.020 +0H2 plan-9 C26 0.020 +0H2 plan-9 C34 0.020 +0H2 plan-9 H3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0H2 ring-1 C26 NO +0H2 ring-1 C29 NO +0H2 ring-1 C30 NO +0H2 ring-1 C32 NO +0H2 ring-1 C34 NO +0H2 ring-1 C25 NO +0H2 ring-2 C35 YES +0H2 ring-2 N49 YES +0H2 ring-2 C40 YES +0H2 ring-2 C39 YES +0H2 ring-2 C38 YES +0H2 ring-2 C37 YES +0H2 ring-3 C45 NO +0H2 ring-3 C26 NO +0H2 ring-3 N46 NO +0H2 ring-3 C27 NO +0H2 ring-3 C29 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0H2 acedrg 289 "dictionary generator" +0H2 acedrg_database 12 "data source" +0H2 rdkit 2019.09.1 "Chemoinformatics tool" +0H2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +0H2 servalcat 0.4.62 'optimization tool' diff --git a/0/0OD.cif b/0/0OD.cif new file mode 100644 index 0000000000..05600b84cd --- /dev/null +++ b/0/0OD.cif @@ -0,0 +1,503 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0OD 0OD . NON-POLYMER 62 30 . + +data_comp_0OD + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0OD RH RH RH RH 4.00 8.980 -4.267 -6.324 +0OD CL1 CL1 CL CL -1 10.978 -2.968 -6.145 +0OD C1 C1 C CR5 0 15.097 -8.222 -14.007 +0OD N1 N1 N NH1 0 14.435 -7.134 -14.441 +0OD O1 O1 O O 0 15.982 -8.832 -14.625 +0OD S1 S1 S S2 0 11.467 -8.477 -13.560 +0OD C2 C2 C CH1 0 13.421 -6.674 -13.518 +0OD N2 N2 N NH1 0 14.635 -8.527 -12.781 +0OD O2 O2 O O 0 9.188 -10.617 -6.695 +0OD C3 C3 C CH2 0 12.000 -6.843 -14.055 +0OD N3 N3 N NH1 0 8.163 -9.535 -8.396 +0OD C4 C4 C CH1 0 13.624 -7.609 -12.296 +0OD C5 C5 C CH1 0 12.234 -8.236 -11.927 +0OD C6 C6 C CH2 0 12.213 -9.502 -11.063 +0OD C7 C7 C CH2 0 10.843 -9.948 -10.534 +0OD C8 C8 C CH2 0 10.887 -11.041 -9.454 +0OD C9 C9 C CH2 0 9.541 -11.496 -8.892 +0OD C10 C10 C C 0 8.943 -10.516 -7.906 +0OD C11 C11 C CH2 0 7.569 -8.432 -7.652 +0OD C12 C12 C CH2 0 8.536 -7.272 -7.471 +0OD C13 C13 C CR5 0 7.923 -6.084 -6.778 +0OD C14 C14 C CR5 0 7.273 -4.999 -7.413 +0OD C15 C15 C CR5 0 6.834 -4.097 -6.407 +0OD C16 C16 C CR5 0 7.210 -4.633 -5.147 +0OD C17 C17 C CR5 -1 7.886 -5.862 -5.381 +0OD C18 C18 C CH3 0 7.083 -4.809 -8.895 +0OD C19 C19 C CH3 0 6.110 -2.798 -6.643 +0OD C20 C20 C CH3 0 6.947 -4.000 -3.806 +0OD C21 C21 C CH3 0 8.451 -6.774 -4.324 +0OD CL2 CL2 CL CL -1 9.833 -2.524 -6.805 +0OD CL3 CL3 CL CL -1 10.846 -4.812 -5.853 +0OD H1 H1 H H 0 14.605 -6.766 -15.204 +0OD H2 H2 H H 0 13.589 -5.734 -13.270 +0OD H3 H3 H H 0 14.941 -9.201 -12.338 +0OD H4 H4 H H 0 11.990 -6.759 -15.041 +0OD H5 H5 H H 0 11.402 -6.152 -13.673 +0OD H6 H6 H H 0 7.991 -9.523 -9.255 +0OD H7 H7 H H 0 13.981 -7.098 -11.531 +0OD H8 H8 H H 0 11.707 -7.536 -11.444 +0OD H9 H9 H H 0 12.808 -9.358 -10.296 +0OD H10 H10 H H 0 12.591 -10.237 -11.589 +0OD H11 H11 H H 0 10.307 -10.278 -11.288 +0OD H12 H12 H H 0 10.373 -9.168 -10.164 +0OD H13 H13 H H 0 11.439 -10.714 -8.710 +0OD H14 H14 H H 0 11.346 -11.824 -9.830 +0OD H15 H15 H H 0 9.664 -12.359 -8.443 +0OD H16 H16 H H 0 8.911 -11.634 -9.632 +0OD H17 H17 H H 0 7.284 -8.756 -6.774 +0OD H18 H18 H H 0 6.781 -8.114 -8.135 +0OD H19 H19 H H 0 8.865 -7.000 -8.352 +0OD H20 H20 H H 0 9.310 -7.585 -6.961 +0OD H21 H21 H H 0 6.203 -4.442 -9.073 +0OD H22 H22 H H 0 7.162 -5.659 -9.356 +0OD H23 H23 H H 0 7.759 -4.199 -9.233 +0OD H24 H24 H H 0 5.544 -2.586 -5.885 +0OD H25 H25 H H 0 5.549 -2.865 -7.432 +0OD H26 H26 H H 0 6.756 -2.084 -6.770 +0OD H27 H27 H H 0 6.935 -4.677 -3.112 +0OD H28 H28 H H 0 6.086 -3.553 -3.812 +0OD H29 H29 H H 0 7.643 -3.353 -3.610 +0OD H30 H30 H H 0 8.685 -6.265 -3.532 +0OD H31 H31 H H 0 9.252 -7.212 -4.653 +0OD H32 H32 H H 0 7.792 -7.447 -4.089 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0OD CL1 Cl +0OD C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +0OD N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +0OD O1 O(C[5]N[5]2) +0OD S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +0OD C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +0OD N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +0OD O2 O(CCN) +0OD C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +0OD N3 N(CCHH)(CCO)(H) +0OD C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +0OD C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +0OD C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +0OD C7 C(CC[5]HH)(CCHH)(H)2 +0OD C8 C(CCHH)2(H)2 +0OD C9 C(CCHH)(CNO)(H)2 +0OD C10 C(CCHH)(NCH)(O) +0OD C11 C(CC[5a]HH)(NCH)(H)2 +0OD C12 C(C[5a]C[5a]2)(CHHN)(H)2 +0OD C13 C[5a](C[5a]C[5a]C)2(CCHH){2|C<4>} +0OD C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +0OD C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +0OD C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +0OD C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +0OD C18 C(C[5a]C[5a]2)(H)3 +0OD C19 C(C[5a]C[5a]2)(H)3 +0OD C20 C(C[5a]C[5a]2)(H)3 +0OD C21 C(C[5a]C[5a]2)(H)3 +0OD CL2 Cl +0OD CL3 Cl +0OD H1 H(N[5]C[5,5]C[5]) +0OD H2 H(C[5,5]C[5,5]C[5]N[5]) +0OD H3 H(N[5]C[5,5]C[5]) +0OD H4 H(C[5]C[5,5]S[5]H) +0OD H5 H(C[5]C[5,5]S[5]H) +0OD H6 H(NCC) +0OD H7 H(C[5,5]C[5,5]C[5]N[5]) +0OD H8 H(C[5]C[5,5]S[5]C) +0OD H9 H(CC[5]CH) +0OD H10 H(CC[5]CH) +0OD H11 H(CCCH) +0OD H12 H(CCCH) +0OD H13 H(CCCH) +0OD H14 H(CCCH) +0OD H15 H(CCCH) +0OD H16 H(CCCH) +0OD H17 H(CCHN) +0OD H18 H(CCHN) +0OD H19 H(CC[5a]CH) +0OD H20 H(CC[5a]CH) +0OD H21 H(CC[5a]HH) +0OD H22 H(CC[5a]HH) +0OD H23 H(CC[5a]HH) +0OD H24 H(CC[5a]HH) +0OD H25 H(CC[5a]HH) +0OD H26 H(CC[5a]HH) +0OD H27 H(CC[5a]HH) +0OD H28 H(CC[5a]HH) +0OD H29 H(CC[5a]HH) +0OD H30 H(CC[5a]HH) +0OD H31 H(CC[5a]HH) +0OD H32 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0OD RH C15 SING n 2.12 0.12 2.12 0.12 +0OD RH C17 SING n 2.12 0.12 2.12 0.12 +0OD RH C16 SING n 2.12 0.12 2.12 0.12 +0OD RH CL1 SING n 2.39 0.05 2.39 0.05 +0OD C13 RH SING n 2.12 0.12 2.12 0.12 +0OD C14 RH SING n 2.12 0.12 2.12 0.12 +0OD RH CL2 SING n 2.0 0.01 2.0 0.01 +0OD RH CL3 SING n 2.0 0.01 2.0 0.01 +0OD C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +0OD N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +0OD C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +0OD C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +0OD S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +0OD C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +0OD N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +0OD C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +0OD S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +0OD N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +0OD N3 C11 SINGLE n 1.454 0.0100 1.454 0.0100 +0OD C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +0OD C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +0OD C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +0OD C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +0OD C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +0OD C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +0OD O2 C10 DOUBLE n 1.234 0.0183 1.234 0.0183 +0OD C11 C12 SINGLE n 1.519 0.0160 1.519 0.0160 +0OD C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD C13 C17 SINGLE y 1.393 0.0200 1.393 0.0200 +0OD C13 C14 DOUBLE y 1.393 0.0200 1.393 0.0200 +0OD C14 C15 SINGLE y 1.404 0.0200 1.404 0.0200 +0OD C15 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD C15 C16 DOUBLE y 1.404 0.0200 1.404 0.0200 +0OD C16 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD C16 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +0OD C17 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD C14 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +0OD N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +0OD C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +0OD N2 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +0OD C3 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +0OD C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +0OD N3 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +0OD C4 H7 SINGLE n 1.092 0.0100 0.987 0.0184 +0OD C5 H8 SINGLE n 1.092 0.0100 1.000 0.0100 +0OD C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +0OD C6 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +0OD C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +0OD C7 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +0OD C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +0OD C8 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +0OD C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +0OD C9 H16 SINGLE n 1.092 0.0100 0.981 0.0172 +0OD C11 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +0OD C11 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +0OD C12 H19 SINGLE n 1.092 0.0100 0.980 0.0157 +0OD C12 H20 SINGLE n 1.092 0.0100 0.980 0.0157 +0OD C18 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C18 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C18 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C19 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C19 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C20 H27 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C20 H28 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C20 H29 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C21 H30 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C21 H31 SINGLE n 1.092 0.0100 0.971 0.0135 +0OD C21 H32 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0OD N2 C1 N1 108.208 1.50 +0OD N2 C1 O1 125.896 1.55 +0OD N1 C1 O1 125.896 1.55 +0OD C2 N1 C1 113.758 1.58 +0OD C2 N1 H1 124.258 3.00 +0OD C1 N1 H1 121.984 3.00 +0OD C5 S1 C3 89.912 3.00 +0OD N1 C2 C4 102.833 1.50 +0OD N1 C2 C3 114.000 3.00 +0OD N1 C2 H2 110.185 1.50 +0OD C4 C2 C3 108.476 3.00 +0OD C4 C2 H2 110.728 1.50 +0OD C3 C2 H2 110.608 1.50 +0OD C1 N2 C4 113.758 1.58 +0OD C1 N2 H3 121.984 3.00 +0OD C4 N2 H3 124.258 3.00 +0OD C2 C3 S1 106.405 3.00 +0OD C2 C3 H4 110.391 1.50 +0OD C2 C3 H5 110.391 1.50 +0OD S1 C3 H4 110.460 1.50 +0OD S1 C3 H5 110.460 1.50 +0OD H4 C3 H5 108.555 1.50 +0OD C10 N3 C11 123.417 3.00 +0OD C10 N3 H6 118.165 3.00 +0OD C11 N3 H6 118.418 3.00 +0OD C2 C4 N2 102.833 1.50 +0OD C2 C4 C5 108.461 1.50 +0OD C2 C4 H7 110.728 1.50 +0OD N2 C4 C5 114.000 3.00 +0OD N2 C4 H7 110.185 1.50 +0OD C5 C4 H7 110.742 1.50 +0OD S1 C5 C4 104.439 3.00 +0OD S1 C5 C6 112.468 3.00 +0OD S1 C5 H8 107.905 1.50 +0OD C4 C5 C6 115.638 3.00 +0OD C4 C5 H8 108.008 1.50 +0OD C6 C5 H8 107.958 1.50 +0OD C5 C6 C7 114.367 3.00 +0OD C5 C6 H9 108.636 1.50 +0OD C5 C6 H10 108.636 1.50 +0OD C7 C6 H9 108.645 1.50 +0OD C7 C6 H10 108.645 1.50 +0OD H9 C6 H10 107.591 1.50 +0OD C6 C7 C8 112.579 3.00 +0OD C6 C7 H11 109.093 1.50 +0OD C6 C7 H12 109.093 1.50 +0OD C8 C7 H11 108.661 1.50 +0OD C8 C7 H12 108.661 1.50 +0OD H11 C7 H12 107.572 1.94 +0OD C7 C8 C9 113.986 3.00 +0OD C7 C8 H13 108.606 1.80 +0OD C7 C8 H14 108.606 1.80 +0OD C9 C8 H13 108.843 1.50 +0OD C9 C8 H14 108.843 1.50 +0OD H13 C8 H14 107.566 1.82 +0OD C8 C9 C10 112.779 1.69 +0OD C8 C9 H15 108.951 1.50 +0OD C8 C9 H16 108.951 1.50 +0OD C10 C9 H15 108.933 1.50 +0OD C10 C9 H16 108.933 1.50 +0OD H15 C9 H16 107.827 1.56 +0OD N3 C10 C9 116.724 2.00 +0OD N3 C10 O2 121.672 1.50 +0OD C9 C10 O2 121.605 1.50 +0OD N3 C11 C12 112.282 3.00 +0OD N3 C11 H17 108.798 1.50 +0OD N3 C11 H18 108.798 1.50 +0OD C12 C11 H17 108.978 3.00 +0OD C12 C11 H18 108.978 3.00 +0OD H17 C11 H18 108.530 3.00 +0OD C11 C12 C13 113.122 3.00 +0OD C11 C12 H19 108.873 1.50 +0OD C11 C12 H20 108.873 1.50 +0OD C13 C12 H19 109.035 1.50 +0OD C13 C12 H20 109.035 1.50 +0OD H19 C12 H20 107.743 1.50 +0OD C12 C13 C17 126.000 3.00 +0OD C12 C13 C14 126.000 3.00 +0OD C17 C13 C14 108.000 1.50 +0OD C13 C14 C15 108.000 1.50 +0OD C13 C14 C18 126.000 3.00 +0OD C15 C14 C18 126.000 3.00 +0OD C14 C15 C19 126.000 3.00 +0OD C14 C15 C16 108.000 1.50 +0OD C19 C15 C16 126.000 3.00 +0OD C15 C16 C20 126.000 3.00 +0OD C15 C16 C17 108.000 1.50 +0OD C20 C16 C17 126.000 3.00 +0OD C13 C17 C16 108.000 1.50 +0OD C13 C17 C21 126.000 3.00 +0OD C16 C17 C21 126.000 3.00 +0OD C14 C18 H21 109.590 1.50 +0OD C14 C18 H22 109.590 1.50 +0OD C14 C18 H23 109.590 1.50 +0OD H21 C18 H22 109.322 1.87 +0OD H21 C18 H23 109.322 1.87 +0OD H22 C18 H23 109.322 1.87 +0OD C15 C19 H24 109.590 1.50 +0OD C15 C19 H25 109.590 1.50 +0OD C15 C19 H26 109.590 1.50 +0OD H24 C19 H25 109.322 1.87 +0OD H24 C19 H26 109.322 1.87 +0OD H25 C19 H26 109.322 1.87 +0OD C16 C20 H27 109.590 1.50 +0OD C16 C20 H28 109.590 1.50 +0OD C16 C20 H29 109.590 1.50 +0OD H27 C20 H28 109.322 1.87 +0OD H27 C20 H29 109.322 1.87 +0OD H28 C20 H29 109.322 1.87 +0OD C17 C21 H30 109.590 1.50 +0OD C17 C21 H31 109.590 1.50 +0OD C17 C21 H32 109.590 1.50 +0OD H30 C21 H31 109.322 1.87 +0OD H30 C21 H32 109.322 1.87 +0OD H31 C21 H32 109.322 1.87 +0OD C13 RH C17 38.084 5.0 +0OD C13 RH C14 38.15 5.0 +0OD C13 RH C15 63.399 5.0 +0OD C13 RH CL1 153.069 5.0 +0OD C13 RH C16 63.375 5.0 +0OD C17 RH C14 63.439 5.0 +0OD C17 RH C15 63.147 5.0 +0OD C17 RH CL1 143.143 5.0 +0OD C17 RH C16 37.617 5.0 +0OD C14 RH C15 37.608 5.0 +0OD C14 RH CL1 152.922 5.0 +0OD C14 RH C16 63.142 5.0 +0OD C15 RH CL1 142.912 5.0 +0OD C15 RH C16 37.777 5.0 +0OD CL1 RH C16 137.914 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0OD sp3_sp3_14 C2 C4 C5 C6 60.000 10.0 3 +0OD sp3_sp3_34 S1 C5 C6 C7 180.000 10.0 3 +0OD sp3_sp3_43 C5 C6 C7 C8 180.000 10.0 3 +0OD sp3_sp3_52 C6 C7 C8 C9 180.000 10.0 3 +0OD sp3_sp3_61 C7 C8 C9 C10 180.000 10.0 3 +0OD sp2_sp3_20 N3 C10 C9 C8 120.000 20.0 6 +0OD sp3_sp3_70 N3 C11 C12 C13 180.000 10.0 3 +0OD sp2_sp3_26 C17 C13 C12 C11 -90.000 20.0 6 +0OD const_29 C17 C13 C14 C15 0.000 0.0 1 +0OD const_32 C12 C13 C14 C18 0.000 0.0 1 +0OD const_sp2_sp2_1 C14 C13 C17 C16 0.000 0.0 1 +0OD const_sp2_sp2_4 C12 C13 C17 C21 0.000 0.0 1 +0OD sp2_sp2_21 N2 C1 N1 C2 0.000 5.0 1 +0OD sp2_sp2_24 O1 C1 N1 H1 0.000 5.0 1 +0OD sp2_sp2_17 N1 C1 N2 C4 0.000 5.0 1 +0OD sp2_sp2_20 O1 C1 N2 H3 0.000 5.0 1 +0OD const_13 C13 C14 C15 C16 0.000 0.0 1 +0OD const_16 C18 C14 C15 C19 0.000 0.0 1 +0OD sp2_sp3_49 C13 C14 C18 H21 150.000 20.0 6 +0OD const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 +0OD const_12 C19 C15 C16 C20 0.000 0.0 1 +0OD sp2_sp3_31 C14 C15 C19 H24 150.000 20.0 6 +0OD const_sp2_sp2_5 C15 C16 C17 C13 0.000 0.0 1 +0OD const_sp2_sp2_8 C20 C16 C17 C21 0.000 0.0 1 +0OD sp2_sp3_37 C15 C16 C20 H27 150.000 20.0 6 +0OD sp2_sp3_43 C13 C17 C21 H30 150.000 20.0 6 +0OD sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +0OD sp3_sp3_11 C6 C5 S1 C3 -60.000 10.0 3 +0OD sp3_sp3_31 C2 C3 S1 C5 180.000 10.0 3 +0OD sp3_sp3_1 N1 C2 C4 N2 60.000 10.0 3 +0OD sp3_sp3_25 N1 C2 C3 S1 180.000 10.0 3 +0OD sp2_sp3_1 C1 N2 C4 C2 0.000 20.0 6 +0OD sp2_sp2_25 C9 C10 N3 C11 180.000 5.0 2 +0OD sp2_sp2_28 O2 C10 N3 H6 180.000 5.0 2 +0OD sp2_sp3_14 C10 N3 C11 C12 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +0OD chir_1 C2 N1 C3 C4 negative +0OD chir_2 C4 N2 C5 C2 positive +0OD chir_3 C5 S1 C4 C6 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0OD plan-1 C12 0.020 +0OD plan-1 C13 0.020 +0OD plan-1 C14 0.020 +0OD plan-1 C15 0.020 +0OD plan-1 C16 0.020 +0OD plan-1 C17 0.020 +0OD plan-1 C18 0.020 +0OD plan-1 C19 0.020 +0OD plan-1 C20 0.020 +0OD plan-1 C21 0.020 +0OD plan-2 C1 0.020 +0OD plan-2 N1 0.020 +0OD plan-2 N2 0.020 +0OD plan-2 O1 0.020 +0OD plan-3 C1 0.020 +0OD plan-3 C2 0.020 +0OD plan-3 H1 0.020 +0OD plan-3 N1 0.020 +0OD plan-4 C1 0.020 +0OD plan-4 C4 0.020 +0OD plan-4 H3 0.020 +0OD plan-4 N2 0.020 +0OD plan-5 C10 0.020 +0OD plan-5 C11 0.020 +0OD plan-5 H6 0.020 +0OD plan-5 N3 0.020 +0OD plan-6 C10 0.020 +0OD plan-6 C9 0.020 +0OD plan-6 N3 0.020 +0OD plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0OD ring-1 S1 NO +0OD ring-1 C2 NO +0OD ring-1 C3 NO +0OD ring-1 C4 NO +0OD ring-1 C5 NO +0OD ring-2 C1 NO +0OD ring-2 N1 NO +0OD ring-2 C2 NO +0OD ring-2 N2 NO +0OD ring-2 C4 NO +0OD ring-3 C13 YES +0OD ring-3 C14 YES +0OD ring-3 C15 YES +0OD ring-3 C16 YES +0OD ring-3 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0OD acedrg 289 "dictionary generator" +0OD acedrg_database 12 "data source" +0OD rdkit 2019.09.1 "Chemoinformatics tool" +0OD servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +0OD servalcat 0.4.62 'optimization tool' diff --git a/0/0TE.cif b/0/0TE.cif new file mode 100644 index 0000000000..a024236fac --- /dev/null +++ b/0/0TE.cif @@ -0,0 +1,318 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0TE 0TE . NON-POLYMER 31 20 . + +data_comp_0TE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0TE CU1 CU1 CU CU 4.00 -50.965 45.000 25.891 +0TE CL1 CL1 CL CL -1 -53.019 46.328 26.044 +0TE C1 C1 C CR16 0 -53.233 42.969 25.532 +0TE N1 N1 N NRD6 -1 -51.964 43.257 25.873 +0TE S1 S1 S S1 -1 -49.683 46.896 26.001 +0TE C2 C2 C CR16 0 -53.565 41.823 24.825 +0TE N2 N2 N NRD6 0 -48.932 41.445 27.877 +0TE S2 S2 S S2 0 -46.900 46.875 27.094 +0TE C3 C3 C CR16 0 -52.557 40.940 24.464 +0TE N3 N3 N N -1 -49.195 44.014 25.694 +0TE C4 C4 C CR16 0 -51.243 41.229 24.817 +0TE N4 N4 N N 0 -48.408 44.667 26.637 +0TE C5 C5 C CR6 0 -50.975 42.418 25.540 +0TE C6 C6 C C 0 -49.588 42.781 25.954 +0TE C7 C7 C CR6 0 -48.661 41.822 26.604 +0TE C8 C8 C CR16 0 -47.565 41.341 25.918 +0TE C9 C9 C CR16 0 -46.719 40.449 26.547 +0TE C10 C10 C CR16 0 -46.986 40.061 27.838 +0TE C11 C11 C CR16 0 -48.096 40.580 28.461 +0TE C12 C12 C C 0 -48.359 46.048 26.569 +0TE C13 C13 C CH3 0 -47.101 47.395 28.810 +0TE H1 H1 H H 0 -53.930 43.555 25.773 +0TE H2 H2 H H 0 -54.454 41.627 24.586 +0TE H3 H3 H H 0 -52.759 40.154 23.985 +0TE H4 H4 H H 0 -50.554 40.651 24.584 +0TE H5 H5 H H 0 -47.401 41.617 25.042 +0TE H6 H6 H H 0 -45.965 40.109 26.095 +0TE H7 H7 H H 0 -46.422 39.454 28.286 +0TE H8 H8 H H 0 -48.281 40.315 29.348 +0TE H9 H9 H H 0 -46.297 47.854 29.099 +0TE H10 H10 H H 0 -47.249 46.612 29.363 +0TE H11 H11 H H 0 -47.862 47.992 28.874 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0TE CL1 Cl +0TE C1 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +0TE N1 N[6](C[6]C[6]C)(C[6]C[6]H){1|C<3>,2|H<1>} +0TE S1 S(CNS) +0TE C2 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +0TE N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +0TE S2 S(CH3)(CNS) +0TE C3 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +0TE N3 N(CC[6a]C[6])(NC) +0TE C4 C[6](C[6]C[6]H)(C[6]N[6]C)(H){1|C<3>,1|H<1>} +0TE N4 N(CSS)(NC) +0TE C5 C[6](C[6]C[6]H)(N[6]C[6])(CC[6a]N){1|C<3>,2|H<1>} +0TE C6 C(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(NN) +0TE C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6]N){1|C<3>,2|H<1>} +0TE C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +0TE C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +0TE C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +0TE C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +0TE C12 C(NN)(SC)(S) +0TE C13 C(SC)(H)3 +0TE H1 H(C[6]C[6]N[6]) +0TE H2 H(C[6]C[6]2) +0TE H3 H(C[6]C[6]2) +0TE H4 H(C[6]C[6]2) +0TE H5 H(C[6a]C[6a]2) +0TE H6 H(C[6a]C[6a]2) +0TE H7 H(C[6a]C[6a]2) +0TE H8 H(C[6a]C[6a]N[6a]) +0TE H9 H(CHHS) +0TE H10 H(CHHS) +0TE H11 H(CHHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0TE CL1 CU1 SING n 2.41 0.21 2.41 0.21 +0TE CU1 N1 SING n 2.03 0.06 2.03 0.06 +0TE CU1 S1 SING n 2.33 0.05 2.33 0.05 +0TE CU1 N3 SING n 2.03 0.06 2.03 0.06 +0TE C1 C2 DOUBLE n 1.369 0.0200 1.369 0.0200 +0TE C1 N1 SINGLE n 1.334 0.0140 1.334 0.0140 +0TE C2 C3 SINGLE n 1.376 0.0163 1.376 0.0163 +0TE N1 C5 SINGLE n 1.330 0.0120 1.330 0.0120 +0TE C3 C4 DOUBLE n 1.382 0.0134 1.382 0.0134 +0TE S1 C12 SINGLE n 1.674 0.0190 1.674 0.0190 +0TE C4 C5 SINGLE n 1.395 0.0200 1.395 0.0200 +0TE C5 C6 DOUBLE n 1.486 0.0200 1.486 0.0200 +0TE N3 C6 SINGLE n 1.308 0.0200 1.308 0.0200 +0TE N3 N4 SINGLE n 1.380 0.0200 1.380 0.0200 +0TE N4 C12 DOUBLE n 1.380 0.0200 1.380 0.0200 +0TE S2 C12 SINGLE n 1.758 0.0200 1.758 0.0200 +0TE C6 C7 SINGLE n 1.482 0.0100 1.482 0.0100 +0TE S2 C13 SINGLE n 1.804 0.0200 1.804 0.0200 +0TE C7 C8 SINGLE y 1.377 0.0173 1.377 0.0173 +0TE C8 C9 DOUBLE y 1.380 0.0102 1.380 0.0102 +0TE N2 C7 DOUBLE y 1.357 0.0200 1.357 0.0200 +0TE C9 C10 SINGLE y 1.373 0.0140 1.373 0.0140 +0TE N2 C11 SINGLE y 1.338 0.0108 1.338 0.0108 +0TE C10 C11 DOUBLE y 1.376 0.0147 1.376 0.0147 +0TE C1 H1 SINGLE n 1.085 0.0150 0.942 0.0195 +0TE C2 H2 SINGLE n 1.085 0.0150 0.942 0.0163 +0TE C3 H3 SINGLE n 1.085 0.0150 0.942 0.0165 +0TE C4 H4 SINGLE n 1.085 0.0150 0.929 0.0200 +0TE C8 H5 SINGLE n 1.085 0.0150 0.933 0.0200 +0TE C9 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +0TE C10 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +0TE C11 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +0TE C13 H9 SINGLE n 1.092 0.0100 0.970 0.0168 +0TE C13 H10 SINGLE n 1.092 0.0100 0.970 0.0168 +0TE C13 H11 SINGLE n 1.092 0.0100 0.970 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0TE CU1 S1 C12 109.47 5.0 +0TE C2 C1 N1 122.368 1.50 +0TE C2 C1 H1 117.903 3.00 +0TE N1 C1 H1 119.729 3.00 +0TE C1 N1 C5 118.269 3.00 +0TE C1 C2 C3 119.858 3.00 +0TE C1 C2 H2 121.122 3.00 +0TE C3 C2 H2 119.020 1.50 +0TE C7 N2 C11 118.175 1.50 +0TE C12 S2 C13 109.471 3.00 +0TE C2 C3 C4 119.298 1.50 +0TE C2 C3 H3 120.396 1.50 +0TE C4 C3 H3 120.306 1.50 +0TE C6 N3 N4 113.784 3.00 +0TE C3 C4 C5 119.142 1.50 +0TE C3 C4 H4 120.470 1.50 +0TE C5 C4 H4 120.385 3.00 +0TE N3 N4 C12 116.431 3.00 +0TE N1 C5 C4 121.069 1.50 +0TE N1 C5 C6 117.113 3.00 +0TE C4 C5 C6 121.818 3.00 +0TE C5 C6 N3 117.572 3.00 +0TE C5 C6 C7 124.290 3.00 +0TE N3 C6 C7 118.139 3.00 +0TE C6 C7 C8 120.099 3.00 +0TE C6 C7 N2 117.983 3.00 +0TE C8 C7 N2 121.918 1.50 +0TE C7 C8 C9 118.615 1.50 +0TE C7 C8 H5 120.543 2.88 +0TE C9 C8 H5 120.842 1.50 +0TE C8 C9 C10 119.110 1.50 +0TE C8 C9 H6 120.430 1.50 +0TE C10 C9 H6 120.461 1.50 +0TE C9 C10 C11 118.496 1.50 +0TE C9 C10 H7 120.818 1.50 +0TE C11 C10 H7 120.683 1.50 +0TE N2 C11 C10 123.690 1.50 +0TE N2 C11 H8 117.886 1.50 +0TE C10 C11 H8 118.424 1.50 +0TE S1 C12 N4 121.166 3.00 +0TE S1 C12 S2 120.650 3.00 +0TE N4 C12 S2 118.184 3.00 +0TE S2 C13 H9 108.757 3.00 +0TE S2 C13 H10 108.757 3.00 +0TE S2 C13 H11 108.757 3.00 +0TE H9 C13 H10 109.569 2.44 +0TE H9 C13 H11 109.569 2.44 +0TE H10 C13 H11 109.569 2.44 +0TE CL1 CU1 N1 90.0 5.0 +0TE CL1 CU1 S1 90.0 5.0 +0TE CL1 CU1 N3 180.0 5.0 +0TE N1 CU1 S1 180.0 5.0 +0TE N1 CU1 N3 90.0 5.0 +0TE S1 CU1 N3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0TE sp2_sp2_46 S1 C12 N4 N3 180.000 5.0 2 +0TE sp2_sp2_39 C4 C5 C6 C7 180.000 5.0 2 +0TE sp2_sp2_42 N1 C5 C6 N3 180.000 5.0 2 +0TE sp2_sp2_48 C5 C6 C7 C8 180.000 5.0 2 +0TE sp2_sp2_51 N3 C6 C7 N2 180.000 5.0 2 +0TE const_sp2_sp2_3 N2 C7 C8 C9 0.000 0.0 1 +0TE const_sp2_sp2_6 C6 C7 C8 H5 0.000 0.0 1 +0TE const_sp2_sp2_7 C7 C8 C9 C10 0.000 0.0 1 +0TE const_10 H5 C8 C9 H6 0.000 0.0 1 +0TE const_11 C11 C10 C9 C8 0.000 0.0 1 +0TE const_14 H7 C10 C9 H6 0.000 0.0 1 +0TE const_15 C9 C10 C11 N2 0.000 0.0 1 +0TE const_18 H7 C10 C11 H8 0.000 0.0 1 +0TE sp2_sp2_37 C2 C1 N1 C5 0.000 5.0 1 +0TE sp2_sp2_19 N1 C1 C2 C3 0.000 5.0 1 +0TE sp2_sp2_22 H1 C1 C2 H2 0.000 5.0 1 +0TE sp2_sp2_35 C4 C5 N1 C1 0.000 5.0 1 +0TE sp2_sp2_23 C1 C2 C3 C4 0.000 5.0 1 +0TE sp2_sp2_26 H2 C2 C3 H3 0.000 5.0 1 +0TE const_sp2_sp2_1 C8 C7 N2 C11 0.000 0.0 1 +0TE const_52 C10 C11 N2 C7 0.000 0.0 1 +0TE sp3_sp3_1 H9 C13 S2 C12 180.000 10.0 3 +0TE sp2_sp2_27 C2 C3 C4 C5 0.000 5.0 1 +0TE sp2_sp2_30 H3 C3 C4 H4 0.000 5.0 1 +0TE sp2_sp2_45 C6 N3 N4 C12 180.000 5.0 2 +0TE sp2_sp2_43 C5 C6 N3 N4 180.000 5.0 2 +0TE sp2_sp2_31 C3 C4 C5 N1 0.000 5.0 1 +0TE sp2_sp2_34 H4 C4 C5 C6 0.000 5.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0TE plan-1 C10 0.020 +0TE plan-1 C11 0.020 +0TE plan-1 C6 0.020 +0TE plan-1 C7 0.020 +0TE plan-1 C8 0.020 +0TE plan-1 C9 0.020 +0TE plan-1 H5 0.020 +0TE plan-1 H6 0.020 +0TE plan-1 H7 0.020 +0TE plan-1 H8 0.020 +0TE plan-1 N2 0.020 +0TE plan-2 C1 0.020 +0TE plan-2 C2 0.020 +0TE plan-2 H1 0.020 +0TE plan-2 N1 0.020 +0TE plan-3 C1 0.020 +0TE plan-3 C2 0.020 +0TE plan-3 C3 0.020 +0TE plan-3 H2 0.020 +0TE plan-4 C2 0.020 +0TE plan-4 C3 0.020 +0TE plan-4 C4 0.020 +0TE plan-4 H3 0.020 +0TE plan-5 C3 0.020 +0TE plan-5 C4 0.020 +0TE plan-5 C5 0.020 +0TE plan-5 H4 0.020 +0TE plan-6 C4 0.020 +0TE plan-6 C5 0.020 +0TE plan-6 C6 0.020 +0TE plan-6 N1 0.020 +0TE plan-7 C5 0.020 +0TE plan-7 C6 0.020 +0TE plan-7 C7 0.020 +0TE plan-7 N3 0.020 +0TE plan-8 C12 0.020 +0TE plan-8 N4 0.020 +0TE plan-8 S1 0.020 +0TE plan-8 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0TE ring-1 C1 NO +0TE ring-1 N1 NO +0TE ring-1 C2 NO +0TE ring-1 C3 NO +0TE ring-1 C4 NO +0TE ring-1 C5 NO +0TE ring-2 N2 YES +0TE ring-2 C7 YES +0TE ring-2 C8 YES +0TE ring-2 C9 YES +0TE ring-2 C10 YES +0TE ring-2 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0TE acedrg 289 "dictionary generator" +0TE acedrg_database 12 "data source" +0TE rdkit 2019.09.1 "Chemoinformatics tool" +0TE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +0TE servalcat 0.4.62 'optimization tool' diff --git a/0/0TN.cif b/0/0TN.cif new file mode 100644 index 0000000000..8e79f2d4ce --- /dev/null +++ b/0/0TN.cif @@ -0,0 +1,769 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0TN 0TN "Delta-Ru(phen)2(dppz) complex" NON-POLYMER 76 50 . + +data_comp_0TN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0TN RU RU RU RU 0.00 4.298 23.420 4.458 +0TN C1 C1 C CR66 0 2.624 21.312 3.088 +0TN N1 N1 N NRD6 0 4.730 21.279 4.317 +0TN C2 C2 C CR16 0 1.339 23.204 3.055 +0TN N2 N2 N NRD6 0 2.460 22.608 3.448 +0TN C3 C3 C CR16 0 0.336 22.602 2.286 +0TN N3 N3 N NRD6 0 0.946 18.668 1.125 +0TN C4 C4 C CR16 0 0.509 21.309 1.888 +0TN N4 N4 N NRD6 0 3.281 17.292 1.914 +0TN C5 C5 C CR66 0 1.663 20.625 2.284 +0TN N5 N5 N NRD6 0 3.018 23.595 6.312 +0TN C6 C6 C CR66 0 1.879 19.242 1.878 +0TN C7 C7 C CR66 0 3.065 18.558 2.275 +0TN C8 C8 C CR66 0 4.055 19.249 3.111 +0TN N8 N8 N NRD6 0 5.804 23.838 6.031 +0TN C9 C9 C CR16 0 5.227 18.613 3.539 +0TN N9 N9 N NRD6 0 5.946 23.771 2.889 +0TN C10 C10 C CR66 0 3.850 20.613 3.519 +0TN C11 C11 C CR16 0 6.114 19.300 4.323 +0TN C12 C12 C CR16 0 5.817 20.620 4.694 +0TN N12 N12 N NRD6 0 3.830 25.415 3.711 +0TN C13 C13 C CR66 0 2.337 16.695 1.144 +0TN C14 C14 C CR16 0 2.509 15.349 0.716 +0TN C15 C15 C CR66 0 1.155 17.390 0.749 +0TN C16 C16 C CR16 0 0.187 16.727 -0.055 +0TN C17 C17 C CR16 0 0.392 15.440 -0.442 +0TN C18 C18 C CR16 0 1.560 14.749 -0.055 +0TN C19 C19 C CR66 0 3.810 23.575 7.425 +0TN C20 C20 C CR16 0 1.706 23.513 6.504 +0TN C21 C21 C CR16 0 1.094 23.374 7.756 +0TN C22 C22 C CR66 0 3.266 23.435 8.727 +0TN C23 C23 C CR16 0 4.125 23.401 9.864 +0TN C24 C24 C CR16 0 5.446 23.499 9.733 +0TN C25 C25 C CR66 0 6.053 23.648 8.450 +0TN C26 C26 C CR66 0 5.255 23.686 7.279 +0TN C27 C27 C CR16 0 7.980 23.901 7.074 +0TN C28 C28 C CR16 0 7.126 23.936 5.964 +0TN C29 C29 C CR66 0 5.700 24.930 2.211 +0TN C30 C30 C CR16 0 6.992 23.053 2.494 +0TN C31 C31 C CR16 0 7.823 23.385 1.417 +0TN C32 C32 C CR66 0 6.484 25.328 1.100 +0TN C33 C33 C CR16 0 6.177 26.530 0.400 +0TN C34 C34 C CR16 0 5.148 27.294 0.763 +0TN C35 C35 C CR66 0 4.327 26.949 1.880 +0TN C36 C36 C CR66 0 4.582 25.767 2.618 +0TN C37 C37 C CR16 0 2.497 27.389 3.342 +0TN C38 C38 C CR16 0 2.828 26.219 4.038 +0TN C41 C41 C CR16 0 1.876 23.331 8.856 +0TN C42 C42 C CR16 0 7.440 23.758 8.305 +0TN C43 C43 C CR16 0 7.557 24.512 0.721 +0TN C44 C44 C CR16 0 3.252 27.751 2.279 +0TN H1 H1 H H 0 1.203 24.089 3.323 +0TN H2 H2 H H 0 -0.428 23.088 2.032 +0TN H3 H3 H H 0 -0.151 20.886 1.366 +0TN H4 H4 H H 0 5.409 17.722 3.293 +0TN H5 H5 H H 0 6.905 18.889 4.625 +0TN H6 H6 H H 0 6.444 21.080 5.225 +0TN H7 H7 H H 0 3.285 14.875 0.968 +0TN H8 H8 H H 0 -0.596 17.185 -0.319 +0TN H9 H9 H H 0 -0.254 15.006 -0.977 +0TN H10 H10 H H 0 1.685 13.855 -0.333 +0TN H11 H11 H H 0 1.153 23.537 5.754 +0TN H12 H12 H H 0 0.158 23.307 7.827 +0TN H13 H13 H H 0 3.747 23.305 10.722 +0TN H14 H14 H H 0 5.992 23.480 10.500 +0TN H15 H15 H H 0 8.912 23.976 6.963 +0TN H16 H16 H H 0 7.515 24.038 5.119 +0TN H17 H17 H H 0 7.185 22.269 2.962 +0TN H18 H18 H H 0 8.539 22.825 1.173 +0TN H19 H19 H H 0 6.703 26.778 -0.342 +0TN H20 H20 H H 0 4.969 28.089 0.290 +0TN H21 H21 H H 0 1.775 27.924 3.622 +0TN H22 H22 H H 0 2.293 25.974 4.773 +0TN H23 H23 H H 0 1.490 23.244 9.710 +0TN H24 H24 H H 0 7.994 23.732 9.065 +0TN H25 H25 H H 0 8.102 24.760 -0.006 +0TN H26 H26 H H 0 3.053 28.538 1.802 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0TN C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +0TN N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +0TN C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +0TN N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +0TN C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +0TN N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +0TN C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +0TN C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +0TN N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +0TN N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +0TN C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0TN C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +0TN C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +0TN C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +0TN C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +0TN C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +0TN C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +0TN C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0TN C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0TN C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0TN C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0TN C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0TN C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0TN C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C28 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0TN C30 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN C31 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0TN C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0TN C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0TN C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0TN C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0TN C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0TN C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0TN C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0TN C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0TN C43 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0TN C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0TN H1 H(C[6a]C[6a]N[6a]) +0TN H2 H(C[6a]C[6a]2) +0TN H3 H(C[6a]C[6a,6a]C[6a]) +0TN H4 H(C[6a]C[6a,6a]C[6a]) +0TN H5 H(C[6a]C[6a]2) +0TN H6 H(C[6a]C[6a]N[6a]) +0TN H7 H(C[6a]C[6a,6a]C[6a]) +0TN H8 H(C[6a]C[6a,6a]C[6a]) +0TN H9 H(C[6a]C[6a]2) +0TN H10 H(C[6a]C[6a]2) +0TN H11 H(C[6a]C[6a]N[6a]) +0TN H12 H(C[6a]C[6a]2) +0TN H13 H(C[6a]C[6a,6a]C[6a]) +0TN H14 H(C[6a]C[6a,6a]C[6a]) +0TN H15 H(C[6a]C[6a]2) +0TN H16 H(C[6a]C[6a]N[6a]) +0TN H17 H(C[6a]C[6a]N[6a]) +0TN H18 H(C[6a]C[6a]2) +0TN H19 H(C[6a]C[6a,6a]C[6a]) +0TN H20 H(C[6a]C[6a,6a]C[6a]) +0TN H21 H(C[6a]C[6a]2) +0TN H22 H(C[6a]C[6a]N[6a]) +0TN H23 H(C[6a]C[6a,6a]C[6a]) +0TN H24 H(C[6a]C[6a,6a]C[6a]) +0TN H25 H(C[6a]C[6a,6a]C[6a]) +0TN H26 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +0TN N12 RU SING n 2.07 0.06 2.07 0.06 +0TN N1 RU SING n 2.07 0.06 2.07 0.06 +0TN N9 RU SING n 2.07 0.06 2.07 0.06 +0TN RU N2 SING n 2.07 0.06 2.07 0.06 +0TN RU N5 SING n 2.07 0.06 2.07 0.06 +0TN RU N8 SING n 2.07 0.06 2.07 0.06 +0TN C14 C18 SINGLE y 1.361 0.0106 1.361 0.0106 +0TN C17 C18 DOUBLE y 1.410 0.0124 1.410 0.0124 +0TN C13 C14 DOUBLE y 1.422 0.0100 1.422 0.0100 +0TN C16 C17 SINGLE y 1.361 0.0106 1.361 0.0106 +0TN N4 C13 SINGLE y 1.353 0.0100 1.353 0.0100 +0TN C13 C15 SINGLE y 1.430 0.0100 1.430 0.0100 +0TN C37 C44 DOUBLE y 1.357 0.0130 1.357 0.0130 +0TN C35 C44 SINGLE y 1.402 0.0145 1.402 0.0145 +0TN C34 C35 SINGLE y 1.430 0.0157 1.430 0.0157 +0TN C33 C34 DOUBLE y 1.341 0.0158 1.341 0.0158 +0TN N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +0TN C15 C16 DOUBLE y 1.422 0.0100 1.422 0.0100 +0TN C37 C38 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN C9 C11 DOUBLE y 1.369 0.0100 1.369 0.0100 +0TN C8 C9 SINGLE y 1.398 0.0100 1.398 0.0100 +0TN C35 C36 DOUBLE y 1.411 0.0106 1.411 0.0106 +0TN C32 C33 SINGLE y 1.430 0.0157 1.430 0.0157 +0TN N3 C15 SINGLE y 1.353 0.0100 1.353 0.0100 +0TN C11 C12 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +0TN C6 C7 SINGLE y 1.425 0.0100 1.425 0.0100 +0TN C8 C10 DOUBLE y 1.416 0.0200 1.416 0.0200 +0TN N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +0TN N12 C38 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN N12 C36 SINGLE y 1.358 0.0123 1.358 0.0123 +0TN C29 C36 SINGLE y 1.445 0.0118 1.445 0.0118 +0TN C29 C32 SINGLE y 1.411 0.0106 1.411 0.0106 +0TN C32 C43 DOUBLE y 1.402 0.0145 1.402 0.0145 +0TN N1 C12 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +0TN N1 C10 SINGLE y 1.352 0.0100 1.352 0.0100 +0TN C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +0TN N9 C29 DOUBLE y 1.358 0.0123 1.358 0.0123 +0TN C31 C43 SINGLE y 1.357 0.0130 1.357 0.0130 +0TN C1 C5 DOUBLE y 1.416 0.0200 1.416 0.0200 +0TN C4 C5 SINGLE y 1.398 0.0100 1.398 0.0100 +0TN C1 N2 SINGLE y 1.352 0.0100 1.352 0.0100 +0TN N9 C30 SINGLE y 1.325 0.0104 1.325 0.0104 +0TN C3 C4 DOUBLE y 1.369 0.0100 1.369 0.0100 +0TN C30 C31 DOUBLE y 1.402 0.0103 1.402 0.0103 +0TN C2 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN C2 C3 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN N5 C20 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN C20 C21 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN N5 C19 SINGLE y 1.358 0.0123 1.358 0.0123 +0TN N8 C28 DOUBLE y 1.325 0.0104 1.325 0.0104 +0TN N8 C26 SINGLE y 1.358 0.0123 1.358 0.0123 +0TN C27 C28 SINGLE y 1.402 0.0103 1.402 0.0103 +0TN C21 C41 DOUBLE y 1.357 0.0130 1.357 0.0130 +0TN C19 C26 DOUBLE y 1.445 0.0118 1.445 0.0118 +0TN C19 C22 SINGLE y 1.411 0.0106 1.411 0.0106 +0TN C25 C26 SINGLE y 1.411 0.0106 1.411 0.0106 +0TN C27 C42 DOUBLE y 1.357 0.0130 1.357 0.0130 +0TN C22 C41 SINGLE y 1.402 0.0145 1.402 0.0145 +0TN C22 C23 DOUBLE y 1.430 0.0157 1.430 0.0157 +0TN C25 C42 SINGLE y 1.402 0.0145 1.402 0.0145 +0TN C24 C25 DOUBLE y 1.430 0.0157 1.430 0.0157 +0TN C23 C24 SINGLE y 1.341 0.0158 1.341 0.0158 +0TN C2 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C3 H2 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C4 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +0TN C9 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +0TN C11 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C12 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C14 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +0TN C16 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +0TN C17 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +0TN C18 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +0TN C20 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C21 H12 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C23 H13 SINGLE n 1.085 0.0150 0.942 0.0181 +0TN C24 H14 SINGLE n 1.085 0.0150 0.942 0.0181 +0TN C27 H15 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C28 H16 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C30 H17 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C31 H18 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C33 H19 SINGLE n 1.085 0.0150 0.942 0.0181 +0TN C34 H20 SINGLE n 1.085 0.0150 0.942 0.0181 +0TN C37 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +0TN C38 H22 SINGLE n 1.085 0.0150 0.942 0.0200 +0TN C41 H23 SINGLE n 1.085 0.0150 0.941 0.0175 +0TN C42 H24 SINGLE n 1.085 0.0150 0.941 0.0175 +0TN C43 H25 SINGLE n 1.085 0.0150 0.941 0.0175 +0TN C44 H26 SINGLE n 1.085 0.0150 0.941 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +0TN C10 C1 C5 119.954 1.50 +0TN C10 C1 N2 117.460 1.50 +0TN C5 C1 N2 122.586 1.50 +0TN C12 N1 C10 117.185 1.50 +0TN N2 C2 C3 124.071 1.50 +0TN N2 C2 H1 117.760 1.50 +0TN C3 C2 H1 118.169 1.50 +0TN C1 N2 C2 117.185 1.50 +0TN C4 C3 C2 118.678 1.50 +0TN C4 C3 H2 120.851 1.50 +0TN C2 C3 H2 120.472 1.50 +0TN C15 N3 C6 116.796 1.50 +0TN C5 C4 C3 119.240 1.50 +0TN C5 C4 H3 120.369 1.50 +0TN C3 C4 H3 120.391 1.50 +0TN C13 N4 C7 116.796 1.50 +0TN C6 C5 C1 120.424 1.50 +0TN C6 C5 C4 121.337 1.50 +0TN C1 C5 C4 118.239 1.50 +0TN C20 N5 C19 117.541 1.50 +0TN C7 C6 N3 121.811 1.50 +0TN C7 C6 C5 119.623 1.50 +0TN N3 C6 C5 118.567 1.50 +0TN N4 C7 C8 118.567 1.50 +0TN N4 C7 C6 121.811 1.50 +0TN C8 C7 C6 119.623 1.50 +0TN C9 C8 C7 121.337 1.50 +0TN C9 C8 C10 118.239 1.50 +0TN C7 C8 C10 120.424 1.50 +0TN C28 N8 C26 117.541 1.50 +0TN C11 C9 C8 119.240 1.50 +0TN C11 C9 H4 120.391 1.50 +0TN C8 C9 H4 120.369 1.50 +0TN C29 N9 C30 117.541 1.50 +0TN C8 C10 N1 122.586 1.50 +0TN C8 C10 C1 119.954 1.50 +0TN N1 C10 C1 117.460 1.50 +0TN C9 C11 C12 118.678 1.50 +0TN C9 C11 H5 120.850 1.50 +0TN C12 C11 H5 120.472 1.50 +0TN C11 C12 N1 124.071 1.50 +0TN C11 C12 H6 118.169 1.50 +0TN N1 C12 H6 117.760 1.50 +0TN C38 N12 C36 117.541 1.50 +0TN C14 C13 N4 119.544 1.50 +0TN C14 C13 C15 119.062 1.50 +0TN N4 C13 C15 121.394 1.50 +0TN C18 C14 C13 120.142 1.50 +0TN C18 C14 H7 120.207 1.50 +0TN C13 C14 H7 119.652 1.53 +0TN C13 C15 C16 119.062 1.50 +0TN C13 C15 N3 121.394 1.50 +0TN C16 C15 N3 119.544 1.50 +0TN C17 C16 C15 120.142 1.50 +0TN C17 C16 H8 120.207 1.50 +0TN C15 C16 H8 119.652 1.53 +0TN C18 C17 C16 120.796 1.50 +0TN C18 C17 H9 119.683 1.50 +0TN C16 C17 H9 119.521 1.50 +0TN C14 C18 C17 120.796 1.50 +0TN C14 C18 H10 119.521 1.50 +0TN C17 C18 H10 119.683 1.50 +0TN N5 C19 C26 118.538 1.50 +0TN N5 C19 C22 122.294 1.50 +0TN C26 C19 C22 119.168 1.50 +0TN N5 C20 C21 124.025 1.50 +0TN N5 C20 H11 117.783 1.50 +0TN C21 C20 H11 118.192 1.50 +0TN C20 C21 C41 118.847 1.50 +0TN C20 C21 H12 120.469 1.50 +0TN C41 C21 H12 120.684 1.50 +0TN C19 C22 C41 117.382 1.50 +0TN C19 C22 C23 119.665 1.50 +0TN C41 C22 C23 122.953 1.50 +0TN C22 C23 C24 121.167 1.50 +0TN C22 C23 H13 119.198 1.50 +0TN C24 C23 H13 119.635 1.50 +0TN C25 C24 C23 121.167 1.50 +0TN C25 C24 H14 119.198 1.50 +0TN C23 C24 H14 119.635 1.50 +0TN C26 C25 C42 117.382 1.50 +0TN C26 C25 C24 119.665 1.50 +0TN C42 C25 C24 122.953 1.50 +0TN N8 C26 C19 118.538 1.50 +0TN N8 C26 C25 122.294 1.50 +0TN C19 C26 C25 119.168 1.50 +0TN C28 C27 C42 118.847 1.50 +0TN C28 C27 H15 120.469 1.50 +0TN C42 C27 H15 120.684 1.50 +0TN N8 C28 C27 124.025 1.50 +0TN N8 C28 H16 117.783 1.50 +0TN C27 C28 H16 118.192 1.50 +0TN C36 C29 C32 119.168 1.50 +0TN C36 C29 N9 118.538 1.50 +0TN C32 C29 N9 122.294 1.50 +0TN N9 C30 C31 124.025 1.50 +0TN N9 C30 H17 117.783 1.50 +0TN C31 C30 H17 118.192 1.50 +0TN C43 C31 C30 118.847 1.50 +0TN C43 C31 H18 120.684 1.50 +0TN C30 C31 H18 120.469 1.50 +0TN C33 C32 C29 119.660 1.50 +0TN C33 C32 C43 122.953 1.50 +0TN C29 C32 C43 117.387 1.50 +0TN C34 C33 C32 121.167 1.50 +0TN C34 C33 H19 119.635 1.50 +0TN C32 C33 H19 119.198 1.50 +0TN C35 C34 C33 121.167 1.50 +0TN C35 C34 H20 119.198 1.50 +0TN C33 C34 H20 119.635 1.50 +0TN C44 C35 C34 122.948 1.50 +0TN C44 C35 C36 117.387 1.50 +0TN C34 C35 C36 119.665 1.50 +0TN C35 C36 N12 122.294 1.50 +0TN C35 C36 C29 119.168 1.50 +0TN N12 C36 C29 118.538 1.50 +0TN C44 C37 C38 118.847 1.50 +0TN C44 C37 H21 120.684 1.50 +0TN C38 C37 H21 120.469 1.50 +0TN C37 C38 N12 124.025 1.50 +0TN C37 C38 H22 118.192 1.50 +0TN N12 C38 H22 117.783 1.50 +0TN C21 C41 C22 119.906 1.50 +0TN C21 C41 H23 120.215 1.50 +0TN C22 C41 H23 119.879 1.50 +0TN C27 C42 C25 119.906 1.50 +0TN C27 C42 H24 120.215 1.50 +0TN C25 C42 H24 119.879 1.50 +0TN C32 C43 C31 119.906 1.50 +0TN C32 C43 H25 119.879 1.50 +0TN C31 C43 H25 120.215 1.50 +0TN C37 C44 C35 119.906 1.50 +0TN C37 C44 H26 120.215 1.50 +0TN C35 C44 H26 119.879 1.50 +0TN N2 RU N1 90.003 2.689 +0TN N2 RU N5 90.003 2.689 +0TN N2 RU N8 180.0 3.121 +0TN N2 RU N9 90.003 2.689 +0TN N2 RU N12 90.003 2.689 +0TN N1 RU N5 90.003 2.689 +0TN N1 RU N8 90.003 2.689 +0TN N1 RU N9 90.003 2.689 +0TN N1 RU N12 180.0 3.121 +0TN N5 RU N8 90.003 2.689 +0TN N5 RU N9 180.0 3.121 +0TN N5 RU N12 90.003 2.689 +0TN N8 RU N9 90.003 2.689 +0TN N8 RU N12 90.003 2.689 +0TN N9 RU N12 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0TN const_19 C5 C1 C10 C8 0.000 0.0 1 +0TN const_22 N2 C1 C10 N1 0.000 0.0 1 +0TN const_193 C5 C1 N2 C2 0.000 0.0 1 +0TN const_103 C10 C1 C5 C6 0.000 0.0 1 +0TN const_106 N2 C1 C5 C4 0.000 0.0 1 +0TN const_27 N3 C6 C7 N4 0.000 0.0 1 +0TN const_30 C5 C6 C7 C8 0.000 0.0 1 +0TN const_23 C6 C7 C8 C10 0.000 0.0 1 +0TN const_26 N4 C7 C8 C9 0.000 0.0 1 +0TN const_11 C10 C8 C9 C11 0.000 0.0 1 +0TN const_14 C7 C8 C9 H4 0.000 0.0 1 +0TN const_15 N1 C10 C8 C9 0.000 0.0 1 +0TN const_18 C1 C10 C8 C7 0.000 0.0 1 +0TN const_199 C25 C26 N8 C28 0.000 0.0 1 +0TN const_121 C27 C28 N8 C26 0.000 0.0 1 +0TN const_sp2_sp2_7 C12 C11 C9 C8 0.000 0.0 1 +0TN const_10 H5 C11 C9 H4 0.000 0.0 1 +0TN const_135 C32 C29 N9 C30 0.000 0.0 1 +0TN const_195 C31 C30 N9 C29 0.000 0.0 1 +0TN const_sp2_sp2_3 C9 C11 C12 N1 0.000 0.0 1 +0TN const_sp2_sp2_6 H5 C11 C12 H6 0.000 0.0 1 +0TN const_189 C35 C36 N12 C38 0.000 0.0 1 +0TN const_173 C37 C38 N12 C36 0.000 0.0 1 +0TN const_191 C8 C10 N1 C12 0.000 0.0 1 +0TN const_sp2_sp2_1 C11 C12 N1 C10 0.000 0.0 1 +0TN const_35 C15 C13 C14 C18 0.000 0.0 1 +0TN const_38 N4 C13 C14 H7 0.000 0.0 1 +0TN const_57 C14 C13 C15 C16 0.000 0.0 1 +0TN const_60 N4 C13 C15 N3 0.000 0.0 1 +0TN const_39 C13 C14 C18 C17 0.000 0.0 1 +0TN const_42 H7 C14 C18 H10 0.000 0.0 1 +0TN const_51 C13 C15 C16 C17 0.000 0.0 1 +0TN const_54 N3 C15 C16 H8 0.000 0.0 1 +0TN const_47 C15 C16 C17 C18 0.000 0.0 1 +0TN const_50 H8 C16 C17 H9 0.000 0.0 1 +0TN const_43 C16 C17 C18 C14 0.000 0.0 1 +0TN const_46 H9 C17 C18 H10 0.000 0.0 1 +0TN const_79 N5 C19 C22 C41 0.000 0.0 1 +0TN const_82 C26 C19 C22 C23 0.000 0.0 1 +0TN const_83 C22 C19 C26 C25 0.000 0.0 1 +0TN const_86 N5 C19 C26 N8 0.000 0.0 1 +0TN const_67 N5 C20 C21 C41 0.000 0.0 1 +0TN const_70 H11 C20 C21 H12 0.000 0.0 1 +0TN const_71 C20 C21 C41 C22 0.000 0.0 1 +0TN const_74 H12 C21 C41 H23 0.000 0.0 1 +0TN const_99 C19 C22 C23 C24 0.000 0.0 1 +0TN const_102 C41 C22 C23 H13 0.000 0.0 1 +0TN const_75 C19 C22 C41 C21 0.000 0.0 1 +0TN const_78 C23 C22 C41 H23 0.000 0.0 1 +0TN const_119 C3 C2 N2 C1 0.000 0.0 1 +0TN const_115 N2 C2 C3 C4 0.000 0.0 1 +0TN const_118 H1 C2 C3 H2 0.000 0.0 1 +0TN const_95 C22 C23 C24 C25 0.000 0.0 1 +0TN const_98 H13 C23 C24 H14 0.000 0.0 1 +0TN const_91 C23 C24 C25 C26 0.000 0.0 1 +0TN const_94 H14 C24 C25 C42 0.000 0.0 1 +0TN const_87 C42 C25 C26 N8 0.000 0.0 1 +0TN const_90 C24 C25 C26 C19 0.000 0.0 1 +0TN const_131 C26 C25 C42 C27 0.000 0.0 1 +0TN const_134 C24 C25 C42 H24 0.000 0.0 1 +0TN const_123 C42 C27 C28 N8 0.000 0.0 1 +0TN const_126 H15 C27 C28 H16 0.000 0.0 1 +0TN const_127 C28 C27 C42 C25 0.000 0.0 1 +0TN const_130 H15 C27 C42 H24 0.000 0.0 1 +0TN const_137 C36 C29 C32 C33 0.000 0.0 1 +0TN const_140 N9 C29 C32 C43 0.000 0.0 1 +0TN const_153 C32 C29 C36 C35 0.000 0.0 1 +0TN const_156 N9 C29 C36 N12 0.000 0.0 1 +0TN const_149 N9 C30 C31 C43 0.000 0.0 1 +0TN const_152 H17 C30 C31 H18 0.000 0.0 1 +0TN const_145 C30 C31 C43 C32 0.000 0.0 1 +0TN const_148 H18 C31 C43 H25 0.000 0.0 1 +0TN const_169 C29 C32 C33 C34 0.000 0.0 1 +0TN const_172 C43 C32 C33 H19 0.000 0.0 1 +0TN const_141 C29 C32 C43 C31 0.000 0.0 1 +0TN const_144 C33 C32 C43 H25 0.000 0.0 1 +0TN const_165 C32 C33 C34 C35 0.000 0.0 1 +0TN const_168 H19 C33 C34 H20 0.000 0.0 1 +0TN const_161 C33 C34 C35 C36 0.000 0.0 1 +0TN const_164 H20 C34 C35 C44 0.000 0.0 1 +0TN const_157 C44 C35 C36 N12 0.000 0.0 1 +0TN const_160 C34 C35 C36 C29 0.000 0.0 1 +0TN const_183 C36 C35 C44 C37 0.000 0.0 1 +0TN const_186 C34 C35 C44 H26 0.000 0.0 1 +0TN const_175 C44 C37 C38 N12 0.000 0.0 1 +0TN const_178 H21 C37 C38 H22 0.000 0.0 1 +0TN const_179 C38 C37 C44 C35 0.000 0.0 1 +0TN const_182 H21 C37 C44 H26 0.000 0.0 1 +0TN const_111 C2 C3 C4 C5 0.000 0.0 1 +0TN const_114 H2 C3 C4 H3 0.000 0.0 1 +0TN const_187 C7 C6 N3 C15 0.000 0.0 1 +0TN const_55 C13 C15 N3 C6 0.000 0.0 1 +0TN const_107 C3 C4 C5 C1 0.000 0.0 1 +0TN const_110 H3 C4 C5 C6 0.000 0.0 1 +0TN const_63 C6 C7 N4 C13 0.000 0.0 1 +0TN const_61 C15 C13 N4 C7 0.000 0.0 1 +0TN const_31 C1 C5 C6 C7 0.000 0.0 1 +0TN const_34 C4 C5 C6 N3 0.000 0.0 1 +0TN const_197 C22 C19 N5 C20 0.000 0.0 1 +0TN const_65 C21 C20 N5 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0TN plan-1 C1 0.020 +0TN plan-1 C10 0.020 +0TN plan-1 C4 0.020 +0TN plan-1 C5 0.020 +0TN plan-1 C6 0.020 +0TN plan-1 C7 0.020 +0TN plan-1 C8 0.020 +0TN plan-1 C9 0.020 +0TN plan-1 N1 0.020 +0TN plan-1 N2 0.020 +0TN plan-1 N3 0.020 +0TN plan-1 N4 0.020 +0TN plan-2 C1 0.020 +0TN plan-2 C10 0.020 +0TN plan-2 C2 0.020 +0TN plan-2 C3 0.020 +0TN plan-2 C4 0.020 +0TN plan-2 C5 0.020 +0TN plan-2 C6 0.020 +0TN plan-2 H1 0.020 +0TN plan-2 H2 0.020 +0TN plan-2 H3 0.020 +0TN plan-2 N2 0.020 +0TN plan-3 C13 0.020 +0TN plan-3 C14 0.020 +0TN plan-3 C15 0.020 +0TN plan-3 C16 0.020 +0TN plan-3 C5 0.020 +0TN plan-3 C6 0.020 +0TN plan-3 C7 0.020 +0TN plan-3 C8 0.020 +0TN plan-3 N3 0.020 +0TN plan-3 N4 0.020 +0TN plan-4 C1 0.020 +0TN plan-4 C10 0.020 +0TN plan-4 C11 0.020 +0TN plan-4 C12 0.020 +0TN plan-4 C7 0.020 +0TN plan-4 C8 0.020 +0TN plan-4 C9 0.020 +0TN plan-4 H4 0.020 +0TN plan-4 H5 0.020 +0TN plan-4 H6 0.020 +0TN plan-4 N1 0.020 +0TN plan-5 C19 0.020 +0TN plan-5 C24 0.020 +0TN plan-5 C25 0.020 +0TN plan-5 C26 0.020 +0TN plan-5 C27 0.020 +0TN plan-5 C28 0.020 +0TN plan-5 C42 0.020 +0TN plan-5 H15 0.020 +0TN plan-5 H16 0.020 +0TN plan-5 H24 0.020 +0TN plan-5 N8 0.020 +0TN plan-6 C29 0.020 +0TN plan-6 C30 0.020 +0TN plan-6 C31 0.020 +0TN plan-6 C32 0.020 +0TN plan-6 C33 0.020 +0TN plan-6 C36 0.020 +0TN plan-6 C43 0.020 +0TN plan-6 H17 0.020 +0TN plan-6 H18 0.020 +0TN plan-6 H25 0.020 +0TN plan-6 N9 0.020 +0TN plan-7 C29 0.020 +0TN plan-7 C34 0.020 +0TN plan-7 C35 0.020 +0TN plan-7 C36 0.020 +0TN plan-7 C37 0.020 +0TN plan-7 C38 0.020 +0TN plan-7 C44 0.020 +0TN plan-7 H21 0.020 +0TN plan-7 H22 0.020 +0TN plan-7 H26 0.020 +0TN plan-7 N12 0.020 +0TN plan-8 C13 0.020 +0TN plan-8 C14 0.020 +0TN plan-8 C15 0.020 +0TN plan-8 C16 0.020 +0TN plan-8 C17 0.020 +0TN plan-8 C18 0.020 +0TN plan-8 H10 0.020 +0TN plan-8 H7 0.020 +0TN plan-8 H8 0.020 +0TN plan-8 H9 0.020 +0TN plan-8 N3 0.020 +0TN plan-8 N4 0.020 +0TN plan-9 C19 0.020 +0TN plan-9 C20 0.020 +0TN plan-9 C21 0.020 +0TN plan-9 C22 0.020 +0TN plan-9 C23 0.020 +0TN plan-9 C26 0.020 +0TN plan-9 C41 0.020 +0TN plan-9 H11 0.020 +0TN plan-9 H12 0.020 +0TN plan-9 H23 0.020 +0TN plan-9 N5 0.020 +0TN plan-10 C19 0.020 +0TN plan-10 C22 0.020 +0TN plan-10 C23 0.020 +0TN plan-10 C24 0.020 +0TN plan-10 C25 0.020 +0TN plan-10 C26 0.020 +0TN plan-10 C41 0.020 +0TN plan-10 C42 0.020 +0TN plan-10 H13 0.020 +0TN plan-10 H14 0.020 +0TN plan-10 N5 0.020 +0TN plan-10 N8 0.020 +0TN plan-11 C29 0.020 +0TN plan-11 C32 0.020 +0TN plan-11 C33 0.020 +0TN plan-11 C34 0.020 +0TN plan-11 C35 0.020 +0TN plan-11 C36 0.020 +0TN plan-11 C43 0.020 +0TN plan-11 C44 0.020 +0TN plan-11 H19 0.020 +0TN plan-11 H20 0.020 +0TN plan-11 N12 0.020 +0TN plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0TN ring-1 C1 YES +0TN ring-1 C5 YES +0TN ring-1 C6 YES +0TN ring-1 C7 YES +0TN ring-1 C8 YES +0TN ring-1 C10 YES +0TN ring-2 C1 YES +0TN ring-2 C2 YES +0TN ring-2 N2 YES +0TN ring-2 C3 YES +0TN ring-2 C4 YES +0TN ring-2 C5 YES +0TN ring-3 N3 YES +0TN ring-3 N4 YES +0TN ring-3 C6 YES +0TN ring-3 C7 YES +0TN ring-3 C13 YES +0TN ring-3 C15 YES +0TN ring-4 N1 YES +0TN ring-4 C8 YES +0TN ring-4 C9 YES +0TN ring-4 C10 YES +0TN ring-4 C11 YES +0TN ring-4 C12 YES +0TN ring-5 N8 YES +0TN ring-5 C25 YES +0TN ring-5 C26 YES +0TN ring-5 C27 YES +0TN ring-5 C28 YES +0TN ring-5 C42 YES +0TN ring-6 N9 YES +0TN ring-6 C29 YES +0TN ring-6 C30 YES +0TN ring-6 C31 YES +0TN ring-6 C32 YES +0TN ring-6 C43 YES +0TN ring-7 N12 YES +0TN ring-7 C35 YES +0TN ring-7 C36 YES +0TN ring-7 C37 YES +0TN ring-7 C38 YES +0TN ring-7 C44 YES +0TN ring-8 C13 YES +0TN ring-8 C14 YES +0TN ring-8 C15 YES +0TN ring-8 C16 YES +0TN ring-8 C17 YES +0TN ring-8 C18 YES +0TN ring-9 N5 YES +0TN ring-9 C19 YES +0TN ring-9 C20 YES +0TN ring-9 C21 YES +0TN ring-9 C22 YES +0TN ring-9 C41 YES +0TN ring-10 C19 YES +0TN ring-10 C22 YES +0TN ring-10 C23 YES +0TN ring-10 C24 YES +0TN ring-10 C25 YES +0TN ring-10 C26 YES +0TN ring-11 C29 YES +0TN ring-11 C32 YES +0TN ring-11 C33 YES +0TN ring-11 C34 YES +0TN ring-11 C35 YES +0TN ring-11 C36 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0TN acedrg 289 "dictionary generator" +0TN acedrg_database 12 "data source" +0TN rdkit 2019.09.1 "Chemoinformatics tool" +0TN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +0TN servalcat 0.4.62 'optimization tool' diff --git a/1/118.cif b/1/118.cif index e948f763cf..d5c19c822b 100644 --- a/1/118.cif +++ b/1/118.cif @@ -7,63 +7,65 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -118 118 'TETRAPHENYLANTIMONIUM ION ' NON-POLYMER 45 25 . +118 118 "TETRAPHENYLANTIMONIUM ION" NON-POLYMER 44 24 . data_comp_118 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -118 H2B H H 0.000 71.086 135.894 82.481 -118 C2B C CR16 0.000 72.058 136.262 82.177 -118 C3B C CR16 0.000 72.852 135.483 81.420 -118 H3B H H 0.000 72.525 134.496 81.116 -118 C4B C CR16 0.000 74.100 135.965 81.034 -118 H4B H H 0.000 74.746 135.345 80.425 -118 C5B C CR16 0.000 74.541 137.265 81.430 -118 H5B H H 0.000 75.514 137.627 81.123 -118 C1B C CR6 0.000 72.473 137.561 82.585 -118 C6B C CR16 0.000 73.726 138.049 82.199 -118 H6B H H 0.000 74.047 139.037 82.506 -118 SB SB SB 1.000 71.372 138.628 83.619 -118 C1D C CR6 0.000 72.102 138.944 85.327 -118 C2D C CR16 0.000 71.313 138.995 86.498 -118 H2D H H 0.000 70.243 138.845 86.430 -118 C3D C CR16 0.000 71.883 139.230 87.705 -118 H3D H H 0.000 71.272 139.268 88.599 -118 C4D C CR16 0.000 73.264 139.423 87.788 -118 H4D H H 0.000 73.720 139.610 88.752 -118 C5D C CR16 0.000 74.069 139.378 86.640 -118 H5D H H 0.000 75.139 139.526 86.718 -118 C6D C CR16 0.000 73.491 139.145 85.419 -118 H6D H H 0.000 74.103 139.116 84.526 -118 C1C C CR6 0.000 69.727 137.523 83.752 -118 C2C C CR16 0.000 69.470 136.656 84.821 -118 H2C H H 0.000 70.186 136.572 85.629 -118 C3C C CR16 0.000 68.302 135.902 84.852 -118 H3C H H 0.000 68.107 135.241 85.687 -118 C4C C CR16 0.000 67.390 135.996 83.818 -118 H4C H H 0.000 66.480 135.409 83.844 -118 C5C C CR16 0.000 67.639 136.842 82.746 -118 H5C H H 0.000 66.925 136.910 81.935 -118 C6C C CR16 0.000 68.792 137.596 82.710 -118 H6C H H 0.000 68.978 138.252 81.868 -118 C1A C CR6 0.000 70.969 140.315 82.849 -118 C6A C CR16 0.000 69.641 140.546 82.409 -118 H6A H H 0.000 68.897 139.767 82.520 -118 C5A C CR16 0.000 69.284 141.762 81.837 -118 H5A H H 0.000 68.268 141.930 81.501 -118 C4A C CR16 0.000 70.249 142.768 81.699 -118 H4A H H 0.000 69.977 143.717 81.253 -118 C3A C CR16 0.000 71.577 142.554 82.138 -118 H3A H H 0.000 72.317 143.337 82.028 -118 C2A C CR16 0.000 71.929 141.339 82.710 -118 H2A H H 0.000 72.944 141.177 83.051 +118 SB SB SB SB 4.00 71.249 138.577 83.589 +118 C1A C1A C CSP -1 70.888 140.472 82.759 +118 C2A C2A C CR16 0 71.972 141.293 82.415 +118 C3A C3A C CR16 0 71.738 142.519 81.787 +118 C4A C4A C CR16 0 70.430 142.922 81.506 +118 C5A C5A C CR16 0 69.357 142.114 81.849 +118 C6A C6A C CR16 0 69.577 140.886 82.479 +118 C1C C1C C CSP -1 69.443 137.519 83.764 +118 C6C C6C C CR16 0 68.606 137.336 82.652 +118 C5C C5C C CR16 0 67.539 136.437 82.729 +118 C4C C4C C CR16 0 67.310 135.727 83.898 +118 C3C C3C C CR16 0 68.142 135.901 85.007 +118 C2C C2C C CR16 0 69.212 136.796 84.944 +118 C1D C1D C CSP -1 72.117 138.809 85.487 +118 C6D C6D C CR16 0 73.513 138.803 85.634 +118 C5D C5D C CR16 0 74.091 139.372 86.772 +118 C4D C4D C CR16 0 73.289 139.941 87.750 +118 C3D C3D C CR16 0 71.899 139.951 87.609 +118 C2D C2D C CR16 0 71.308 139.386 86.476 +118 C6B C6B C CR16 0 73.724 138.071 81.813 +118 C5B C5B C CR16 0 74.587 137.286 81.043 +118 C4B C4B C CR16 0 74.293 135.952 80.809 +118 C3B C3B C CR16 0 73.133 135.379 81.338 +118 C2B C2B C CR16 0 72.261 136.152 82.110 +118 C1B C1B C CSP -1 72.558 137.502 82.347 +118 H2A H2A H H 0 72.855 141.025 82.604 +118 H3A H3A H H 0 72.467 143.079 81.550 +118 H4A H4A H H 0 70.274 143.758 81.078 +118 H5A H5A H H 0 68.472 142.396 81.656 +118 H6A H6A H H 0 68.844 140.341 82.711 +118 H6C H6C H H 0 68.759 137.815 81.856 +118 H5C H5C H H 0 66.969 136.312 81.981 +118 H4C H4C H H 0 66.581 135.116 83.944 +118 H3C H3C H H 0 67.978 135.410 85.802 +118 H2C H2C H H 0 69.772 136.910 85.692 +118 H6D H6D H H 0 74.062 138.418 84.973 +118 H5D H5D H H 0 75.034 139.370 86.877 +118 H4D H4D H H 0 73.689 140.327 88.523 +118 H3D H3D H H 0 71.358 140.343 88.283 +118 H2D H2D H H 0 70.371 139.395 86.383 +118 H6B H6B H H 0 73.929 138.977 81.970 +118 H5B H5B H H 0 75.377 137.666 80.679 +118 H4B H4B H H 0 74.884 135.422 80.284 +118 H3B H3B H H 0 72.939 134.465 81.173 +118 H2B H2B H H 0 71.480 135.764 82.466 loop_ _chem_comp_tree.comp_id @@ -74,110 +76,160 @@ _chem_comp_tree.connect_type 118 H2B n/a C2B START 118 C2B H2B C1B . 118 C3B C2B C4B . -118 H3B C3B . . +118 H3B C3B . . 118 C4B C3B C5B . -118 H4B C4B . . +118 H4B C4B . . 118 C5B C4B H5B . -118 H5B C5B . . -118 C1B C2B SB . +118 H5B C5B . . +118 C1B C2B SB . 118 C6B C1B H6B . -118 H6B C6B . . -118 SB C1B C1A . -118 C1D SB C2D . +118 H6B C6B . . +118 SB C1B C1A . +118 C1D SB C2D . 118 C2D C1D C3D . -118 H2D C2D . . +118 H2D C2D . . 118 C3D C2D C4D . -118 H3D C3D . . +118 H3D C3D . . 118 C4D C3D C5D . -118 H4D C4D . . +118 H4D C4D . . 118 C5D C4D C6D . -118 H5D C5D . . +118 H5D C5D . . 118 C6D C5D H6D . -118 H6D C6D . . -118 C1C SB C2C . +118 H6D C6D . . +118 C1C SB C2C . 118 C2C C1C C3C . -118 H2C C2C . . +118 H2C C2C . . 118 C3C C2C C4C . -118 H3C C3C . . +118 H3C C3C . . 118 C4C C3C C5C . -118 H4C C4C . . +118 H4C C4C . . 118 C5C C4C C6C . -118 H5C C5C . . +118 H5C C5C . . 118 C6C C5C H6C . -118 H6C C6C . . -118 C1A SB C6A . +118 H6C C6C . . +118 C1A SB C6A . 118 C6A C1A C5A . -118 H6A C6A . . +118 H6A C6A . . 118 C5A C6A C4A . -118 H5A C5A . . +118 H5A C5A . . 118 C4A C5A C3A . -118 H4A C4A . . +118 H4A C4A . . 118 C3A C4A C2A . -118 H3A C3A . . +118 H3A C3A . . 118 C2A C3A H2A . -118 H2A C2A . END -118 C1A C2A . ADD -118 C1C C6C . ADD -118 C1D C6D . ADD -118 C6B C5B . ADD +118 H2A C2A . END +118 C1A C2A . ADD +118 C1C C6C . ADD +118 C1D C6D . ADD +118 C6B C5B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +118 C1A C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +118 C2A C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +118 C3A C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +118 C4A C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} +118 C5A C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +118 C6A C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +118 C1C C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +118 C6C C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +118 C5C C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +118 C4C C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} +118 C3C C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +118 C2C C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +118 C1D C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +118 C6D C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +118 C5D C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +118 C4D C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} +118 C3D C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +118 C2D C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +118 C6B C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +118 C5B C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +118 C4B C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} +118 C3B C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +118 C2B C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +118 C1B C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +118 H2A H(C[6]C[6]2) +118 H3A H(C[6]C[6]2) +118 H4A H(C[6]C[6]2) +118 H5A H(C[6]C[6]2) +118 H6A H(C[6]C[6]2) +118 H6C H(C[6]C[6]2) +118 H5C H(C[6]C[6]2) +118 H4C H(C[6]C[6]2) +118 H3C H(C[6]C[6]2) +118 H2C H(C[6]C[6]2) +118 H6D H(C[6]C[6]2) +118 H5D H(C[6]C[6]2) +118 H4D H(C[6]C[6]2) +118 H3D H(C[6]C[6]2) +118 H2D H(C[6]C[6]2) +118 H6B H(C[6]C[6]2) +118 H5B H(C[6]C[6]2) +118 H4B H(C[6]C[6]2) +118 H3B H(C[6]C[6]2) +118 H2B H(C[6]C[6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -118 C1A SB single 1.898 0.020 1.898 0.020 -118 C1C SB single 1.986 0.020 1.986 0.020 -118 C1D SB single 1.884 0.020 1.884 0.020 -118 SB C1B single 1.849 0.020 1.849 0.020 -118 C1A C2A single 1.390 0.020 1.390 0.020 -118 C6A C1A double 1.390 0.020 1.390 0.020 -118 C2A C3A double 1.390 0.020 1.390 0.020 -118 H2A C2A single 1.082 0.013 0.975 0.010 -118 C3A C4A single 1.390 0.020 1.390 0.020 -118 H3A C3A single 1.082 0.013 0.975 0.010 -118 C4A C5A double 1.390 0.020 1.390 0.020 -118 H4A C4A single 1.082 0.013 0.975 0.010 -118 C5A C6A single 1.390 0.020 1.390 0.020 -118 H5A C5A single 1.082 0.013 0.975 0.010 -118 H6A C6A single 1.082 0.013 0.975 0.010 -118 C1C C6C single 1.390 0.020 1.390 0.020 -118 C2C C1C double 1.390 0.020 1.390 0.020 -118 C6C C5C double 1.390 0.020 1.390 0.020 -118 H6C C6C single 1.082 0.013 0.975 0.010 -118 C5C C4C single 1.390 0.020 1.390 0.020 -118 H5C C5C single 1.082 0.013 0.975 0.010 -118 C4C C3C double 1.390 0.020 1.390 0.020 -118 H4C C4C single 1.082 0.013 0.975 0.010 -118 C3C C2C single 1.390 0.020 1.390 0.020 -118 H3C C3C single 1.082 0.013 0.975 0.010 -118 H2C C2C single 1.082 0.013 0.975 0.010 -118 C1D C6D single 1.390 0.020 1.390 0.020 -118 C2D C1D double 1.390 0.020 1.390 0.020 -118 C6D C5D double 1.390 0.020 1.390 0.020 -118 H6D C6D single 1.082 0.013 0.975 0.010 -118 C5D C4D single 1.390 0.020 1.390 0.020 -118 H5D C5D single 1.082 0.013 0.975 0.010 -118 C4D C3D double 1.390 0.020 1.390 0.020 -118 H4D C4D single 1.082 0.013 0.975 0.010 -118 C3D C2D single 1.390 0.020 1.390 0.020 -118 H3D C3D single 1.082 0.013 0.975 0.010 -118 H2D C2D single 1.082 0.013 0.975 0.010 -118 C6B C5B double 1.390 0.020 1.390 0.020 -118 C6B C1B single 1.390 0.020 1.390 0.020 -118 H6B C6B single 1.082 0.013 0.975 0.010 -118 C5B C4B single 1.390 0.020 1.390 0.020 -118 H5B C5B single 1.082 0.013 0.975 0.010 -118 C4B C3B double 1.390 0.020 1.390 0.020 -118 H4B C4B single 1.082 0.013 0.975 0.010 -118 C3B C2B single 1.390 0.020 1.390 0.020 -118 H3B C3B single 1.082 0.013 0.975 0.010 -118 C1B C2B double 1.390 0.020 1.390 0.020 -118 C2B H2B single 1.082 0.013 0.975 0.010 +118 SB C1A SING n 2.1 0.02 2.1 0.02 +118 SB C1C SING n 2.1 0.02 2.1 0.02 +118 SB C1D SING n 2.1 0.02 2.1 0.02 +118 SB C1B SING n 2.1 0.02 2.1 0.02 +118 C1A C2A DOUBLE n 1.383 0.0200 1.383 0.0200 +118 C1A C6A SINGLE n 1.383 0.0200 1.383 0.0200 +118 C2A C3A SINGLE n 1.378 0.0200 1.378 0.0200 +118 C3A C4A DOUBLE n 1.376 0.0200 1.376 0.0200 +118 C4A C5A SINGLE n 1.381 0.0100 1.381 0.0100 +118 C5A C6A DOUBLE n 1.378 0.0200 1.378 0.0200 +118 C1C C6C DOUBLE n 1.383 0.0200 1.383 0.0200 +118 C1C C2C SINGLE n 1.383 0.0200 1.383 0.0200 +118 C6C C5C SINGLE n 1.378 0.0200 1.378 0.0200 +118 C5C C4C DOUBLE n 1.381 0.0100 1.381 0.0100 +118 C4C C3C SINGLE n 1.376 0.0200 1.376 0.0200 +118 C3C C2C DOUBLE n 1.378 0.0200 1.378 0.0200 +118 C1D C6D DOUBLE n 1.383 0.0200 1.383 0.0200 +118 C1D C2D SINGLE n 1.383 0.0200 1.383 0.0200 +118 C6D C5D SINGLE n 1.378 0.0200 1.378 0.0200 +118 C5D C4D DOUBLE n 1.381 0.0100 1.381 0.0100 +118 C4D C3D SINGLE n 1.376 0.0200 1.376 0.0200 +118 C3D C2D DOUBLE n 1.378 0.0200 1.378 0.0200 +118 C6B C5B DOUBLE n 1.378 0.0200 1.378 0.0200 +118 C6B C1B SINGLE n 1.383 0.0200 1.383 0.0200 +118 C5B C4B SINGLE n 1.381 0.0100 1.381 0.0100 +118 C4B C3B DOUBLE n 1.376 0.0200 1.376 0.0200 +118 C3B C2B SINGLE n 1.378 0.0200 1.378 0.0200 +118 C2B C1B DOUBLE n 1.383 0.0200 1.383 0.0200 +118 C2A H2A SINGLE n 1.085 0.0150 0.942 0.0200 +118 C3A H3A SINGLE n 1.085 0.0150 0.949 0.0200 +118 C4A H4A SINGLE n 1.085 0.0150 0.952 0.0200 +118 C5A H5A SINGLE n 1.085 0.0150 0.949 0.0200 +118 C6A H6A SINGLE n 1.085 0.0150 0.942 0.0200 +118 C6C H6C SINGLE n 1.085 0.0150 0.942 0.0200 +118 C5C H5C SINGLE n 1.085 0.0150 0.949 0.0200 +118 C4C H4C SINGLE n 1.085 0.0150 0.952 0.0200 +118 C3C H3C SINGLE n 1.085 0.0150 0.949 0.0200 +118 C2C H2C SINGLE n 1.085 0.0150 0.942 0.0200 +118 C6D H6D SINGLE n 1.085 0.0150 0.942 0.0200 +118 C5D H5D SINGLE n 1.085 0.0150 0.949 0.0200 +118 C4D H4D SINGLE n 1.085 0.0150 0.952 0.0200 +118 C3D H3D SINGLE n 1.085 0.0150 0.949 0.0200 +118 C2D H2D SINGLE n 1.085 0.0150 0.942 0.0200 +118 C6B H6B SINGLE n 1.085 0.0150 0.942 0.0200 +118 C5B H5B SINGLE n 1.085 0.0150 0.949 0.0200 +118 C4B H4B SINGLE n 1.085 0.0150 0.952 0.0200 +118 C3B H3B SINGLE n 1.085 0.0150 0.949 0.0200 +118 C2B H2B SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -186,84 +238,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -118 H2B C2B C3B 120.000 3.000 -118 H2B C2B C1B 120.000 3.000 -118 C3B C2B C1B 120.000 3.000 -118 C2B C3B H3B 120.000 3.000 -118 C2B C3B C4B 120.000 3.000 -118 H3B C3B C4B 120.000 3.000 -118 C3B C4B H4B 120.000 3.000 -118 C3B C4B C5B 120.000 3.000 -118 H4B C4B C5B 120.000 3.000 -118 C4B C5B H5B 120.000 3.000 -118 C4B C5B C6B 120.000 3.000 -118 H5B C5B C6B 120.000 3.000 -118 C2B C1B C6B 120.000 3.000 -118 C2B C1B SB 120.000 3.000 -118 C6B C1B SB 120.000 3.000 -118 C1B C6B H6B 120.000 3.000 -118 C1B C6B C5B 120.000 3.000 -118 H6B C6B C5B 120.000 3.000 -118 C1B SB C1D 111.898 3.000 -118 C1B SB C1C 102.095 3.000 -118 C1B SB C1A 114.361 3.000 -118 C1D SB C1C 110.702 3.000 -118 C1D SB C1A 107.518 3.000 -118 C1C SB C1A 110.235 3.000 -118 SB C1D C2D 120.000 3.000 -118 SB C1D C6D 120.000 3.000 -118 C2D C1D C6D 120.000 3.000 -118 C1D C2D H2D 120.000 3.000 -118 C1D C2D C3D 120.000 3.000 -118 H2D C2D C3D 120.000 3.000 -118 C2D C3D H3D 120.000 3.000 -118 C2D C3D C4D 120.000 3.000 -118 H3D C3D C4D 120.000 3.000 -118 C3D C4D H4D 120.000 3.000 -118 C3D C4D C5D 120.000 3.000 -118 H4D C4D C5D 120.000 3.000 -118 C4D C5D H5D 120.000 3.000 -118 C4D C5D C6D 120.000 3.000 -118 H5D C5D C6D 120.000 3.000 -118 C5D C6D H6D 120.000 3.000 -118 C5D C6D C1D 120.000 3.000 -118 H6D C6D C1D 120.000 3.000 -118 SB C1C C2C 120.000 3.000 -118 SB C1C C6C 120.000 3.000 -118 C2C C1C C6C 120.000 3.000 -118 C1C C2C H2C 120.000 3.000 -118 C1C C2C C3C 120.000 3.000 -118 H2C C2C C3C 120.000 3.000 -118 C2C C3C H3C 120.000 3.000 -118 C2C C3C C4C 120.000 3.000 -118 H3C C3C C4C 120.000 3.000 -118 C3C C4C H4C 120.000 3.000 -118 C3C C4C C5C 120.000 3.000 -118 H4C C4C C5C 120.000 3.000 -118 C4C C5C H5C 120.000 3.000 -118 C4C C5C C6C 120.000 3.000 -118 H5C C5C C6C 120.000 3.000 -118 C5C C6C H6C 120.000 3.000 -118 C5C C6C C1C 120.000 3.000 -118 H6C C6C C1C 120.000 3.000 -118 SB C1A C6A 120.000 3.000 -118 SB C1A C2A 120.000 3.000 -118 C6A C1A C2A 120.000 3.000 -118 C1A C6A H6A 120.000 3.000 -118 C1A C6A C5A 120.000 3.000 -118 H6A C6A C5A 120.000 3.000 -118 C6A C5A H5A 120.000 3.000 -118 C6A C5A C4A 120.000 3.000 -118 H5A C5A C4A 120.000 3.000 -118 C5A C4A H4A 120.000 3.000 -118 C5A C4A C3A 120.000 3.000 -118 H4A C4A C3A 120.000 3.000 -118 C4A C3A H3A 120.000 3.000 -118 C4A C3A C2A 120.000 3.000 -118 H3A C3A C2A 120.000 3.000 -118 C3A C2A H2A 120.000 3.000 -118 C3A C2A C1A 120.000 3.000 -118 H2A C2A C1A 120.000 3.000 +118 C2A C1A C6A 119.818 3.00 +118 C1A C2A C3A 120.002 3.00 +118 C1A C2A H2A 120.334 3.00 +118 C3A C2A H2A 119.665 3.00 +118 C2A C3A C4A 120.179 3.00 +118 C2A C3A H3A 119.992 3.00 +118 C4A C3A H3A 119.828 3.00 +118 C3A C4A C5A 119.820 2.67 +118 C3A C4A H4A 120.090 3.00 +118 C5A C4A H4A 120.090 3.00 +118 C4A C5A C6A 120.179 3.00 +118 C4A C5A H5A 119.828 3.00 +118 C6A C5A H5A 119.992 3.00 +118 C1A C6A C5A 120.002 3.00 +118 C1A C6A H6A 120.334 3.00 +118 C5A C6A H6A 119.665 3.00 +118 C6C C1C C2C 119.818 3.00 +118 C1C C6C C5C 120.002 3.00 +118 C1C C6C H6C 120.334 3.00 +118 C5C C6C H6C 119.665 3.00 +118 C6C C5C C4C 120.179 3.00 +118 C6C C5C H5C 119.992 3.00 +118 C4C C5C H5C 119.828 3.00 +118 C5C C4C C3C 119.820 2.67 +118 C5C C4C H4C 120.090 3.00 +118 C3C C4C H4C 120.090 3.00 +118 C4C C3C C2C 120.179 3.00 +118 C4C C3C H3C 119.828 3.00 +118 C2C C3C H3C 119.992 3.00 +118 C1C C2C C3C 120.002 3.00 +118 C1C C2C H2C 120.334 3.00 +118 C3C C2C H2C 119.665 3.00 +118 C6D C1D C2D 119.818 3.00 +118 C1D C6D C5D 120.002 3.00 +118 C1D C6D H6D 120.334 3.00 +118 C5D C6D H6D 119.665 3.00 +118 C6D C5D C4D 120.179 3.00 +118 C6D C5D H5D 119.992 3.00 +118 C4D C5D H5D 119.828 3.00 +118 C5D C4D C3D 119.820 2.67 +118 C5D C4D H4D 120.090 3.00 +118 C3D C4D H4D 120.090 3.00 +118 C4D C3D C2D 120.179 3.00 +118 C4D C3D H3D 119.828 3.00 +118 C2D C3D H3D 119.992 3.00 +118 C1D C2D C3D 120.002 3.00 +118 C1D C2D H2D 120.334 3.00 +118 C3D C2D H2D 119.665 3.00 +118 C5B C6B C1B 120.002 3.00 +118 C5B C6B H6B 119.665 3.00 +118 C1B C6B H6B 120.334 3.00 +118 C6B C5B C4B 120.179 3.00 +118 C6B C5B H5B 119.992 3.00 +118 C4B C5B H5B 119.828 3.00 +118 C5B C4B C3B 119.820 2.67 +118 C5B C4B H4B 120.090 3.00 +118 C3B C4B H4B 120.090 3.00 +118 C4B C3B C2B 120.179 3.00 +118 C4B C3B H3B 119.828 3.00 +118 C2B C3B H3B 119.992 3.00 +118 C3B C2B C1B 120.002 3.00 +118 C3B C2B H2B 119.665 3.00 +118 C1B C2B H2B 120.334 3.00 +118 C6B C1B C2B 119.818 3.00 +118 C1B SB C1C 109.145 6.045 +118 C1B SB C1D 109.145 6.045 +118 C1B SB C1A 109.145 6.045 +118 C1C SB C1D 109.145 6.045 +118 C1C SB C1A 109.145 6.045 +118 C1D SB C1A 109.145 6.045 loop_ _chem_comp_tor.comp_id @@ -275,85 +319,176 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -118 CONST_1 H2B C2B C3B C4B 180.000 0.000 0 -118 CONST_2 C2B C3B C4B C5B 0.000 0.000 0 -118 CONST_3 C3B C4B C5B C6B 0.000 0.000 0 -118 CONST_4 H2B C2B C1B SB 0.000 0.000 0 -118 CONST_5 C2B C1B C6B C5B 0.000 0.000 0 -118 CONST_6 C1B C6B C5B C4B 0.000 0.000 0 -118 var_1 C2B C1B SB C1A -122.611 20.000 1 -118 var_2 C1B SB C1D C2D -141.999 20.000 1 -118 CONST_7 SB C1D C6D C5D 180.000 0.000 0 -118 CONST_8 SB C1D C2D C3D 180.000 0.000 0 -118 CONST_9 C1D C2D C3D C4D 0.000 0.000 0 -118 CONST_10 C2D C3D C4D C5D 0.000 0.000 0 -118 CONST_11 C3D C4D C5D C6D 0.000 0.000 0 -118 CONST_12 C4D C5D C6D C1D 0.000 0.000 0 -118 var_3 C1B SB C1C C2C 94.497 20.000 1 -118 CONST_13 SB C1C C6C C5C 180.000 0.000 0 -118 CONST_14 SB C1C C2C C3C 180.000 0.000 0 -118 CONST_15 C1C C2C C3C C4C 0.000 0.000 0 -118 CONST_16 C2C C3C C4C C5C 0.000 0.000 0 -118 CONST_17 C3C C4C C5C C6C 0.000 0.000 0 -118 CONST_18 C4C C5C C6C C1C 0.000 0.000 0 -118 var_4 C1B SB C1A C6A 110.707 20.000 1 -118 CONST_19 SB C1A C2A C3A 180.000 0.000 0 -118 CONST_20 SB C1A C6A C5A 180.000 0.000 0 -118 CONST_21 C1A C6A C5A C4A 0.000 0.000 0 -118 CONST_22 C6A C5A C4A C3A 0.000 0.000 0 -118 CONST_23 C5A C4A C3A C2A 0.000 0.000 0 -118 CONST_24 C4A C3A C2A C1A 0.000 0.000 0 +118 other_tor_1 C6A C1A C2A C3A 0.000 20.0 1 +118 other_tor_9 C2A C1A C6A C5A 0.000 20.0 1 +118 sp2_sp2_45 C1C C2C C3C C4C 0.000 5.0 1 +118 sp2_sp2_48 H2C C2C C3C H3C 0.000 5.0 1 +118 other_tor_7 C2D C1D C6D C5D 0.000 20.0 1 +118 other_tor_13 C6D C1D C2D C3D 0.000 20.0 1 +118 sp2_sp2_49 C4D C5D C6D C1D 0.000 5.0 1 +118 sp2_sp2_52 H5D C5D C6D H6D 0.000 5.0 1 +118 sp2_sp2_53 C3D C4D C5D C6D 0.000 5.0 1 +118 sp2_sp2_56 H4D C4D C5D H5D 0.000 5.0 1 +118 sp2_sp2_57 C2D C3D C4D C5D 0.000 5.0 1 +118 sp2_sp2_60 H3D C3D C4D H4D 0.000 5.0 1 +118 sp2_sp2_61 C1D C2D C3D C4D 0.000 5.0 1 +118 sp2_sp2_64 H2D C2D C3D H3D 0.000 5.0 1 +118 sp2_sp2_17 C4B C5B C6B C1B 0.000 5.0 1 +118 sp2_sp2_20 H5B C5B C6B H6B 0.000 5.0 1 +118 other_tor_15 C2B C1B C6B C5B 0.000 20.0 1 +118 sp2_sp2_21 C3B C4B C5B C6B 0.000 5.0 1 +118 sp2_sp2_24 H4B C4B C5B H5B 0.000 5.0 1 +118 sp2_sp2_1 C1A C2A C3A C4A 0.000 5.0 1 +118 sp2_sp2_4 H2A C2A C3A H3A 0.000 5.0 1 +118 sp2_sp2_25 C2B C3B C4B C5B 0.000 5.0 1 +118 sp2_sp2_28 H3B C3B C4B H4B 0.000 5.0 1 +118 sp2_sp2_29 C1B C2B C3B C4B 0.000 5.0 1 +118 sp2_sp2_32 H2B C2B C3B H3B 0.000 5.0 1 +118 other_tor_3 C6B C1B C2B C3B 0.000 20.0 1 +118 sp2_sp2_5 C2A C3A C4A C5A 0.000 5.0 1 +118 sp2_sp2_8 H3A C3A C4A H4A 0.000 5.0 1 +118 sp2_sp2_9 C3A C4A C5A C6A 0.000 5.0 1 +118 sp2_sp2_12 H4A C4A C5A H5A 0.000 5.0 1 +118 sp2_sp2_13 C4A C5A C6A C1A 0.000 5.0 1 +118 sp2_sp2_16 H5A C5A C6A H6A 0.000 5.0 1 +118 other_tor_11 C6C C1C C2C C3C 0.000 20.0 1 +118 other_tor_5 C2C C1C C6C C5C 0.000 20.0 1 +118 sp2_sp2_33 C4C C5C C6C C1C 0.000 5.0 1 +118 sp2_sp2_36 H5C C5C C6C H6C 0.000 5.0 1 +118 sp2_sp2_37 C3C C4C C5C C6C 0.000 5.0 1 +118 sp2_sp2_40 H4C C4C C5C H5C 0.000 5.0 1 +118 sp2_sp2_41 C2C C3C C4C C5C 0.000 5.0 1 +118 sp2_sp2_44 H3C C3C C4C H4C 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -118 plan-1 C1A 0.020 -118 plan-1 SB 0.020 -118 plan-1 C2A 0.020 -118 plan-1 C6A 0.020 -118 plan-1 C3A 0.020 -118 plan-1 C4A 0.020 -118 plan-1 C5A 0.020 -118 plan-1 H2A 0.020 -118 plan-1 H3A 0.020 -118 plan-1 H4A 0.020 -118 plan-1 H5A 0.020 -118 plan-1 H6A 0.020 -118 plan-2 C1C 0.020 -118 plan-2 SB 0.020 -118 plan-2 C6C 0.020 -118 plan-2 C2C 0.020 -118 plan-2 C5C 0.020 -118 plan-2 C4C 0.020 -118 plan-2 C3C 0.020 -118 plan-2 H6C 0.020 -118 plan-2 H5C 0.020 -118 plan-2 H4C 0.020 -118 plan-2 H3C 0.020 -118 plan-2 H2C 0.020 -118 plan-3 C1D 0.020 -118 plan-3 SB 0.020 -118 plan-3 C6D 0.020 -118 plan-3 C2D 0.020 -118 plan-3 C5D 0.020 -118 plan-3 C4D 0.020 -118 plan-3 C3D 0.020 -118 plan-3 H6D 0.020 -118 plan-3 H5D 0.020 -118 plan-3 H4D 0.020 -118 plan-3 H3D 0.020 -118 plan-3 H2D 0.020 -118 plan-4 C6B 0.020 -118 plan-4 C5B 0.020 -118 plan-4 C1B 0.020 -118 plan-4 H6B 0.020 -118 plan-4 C4B 0.020 -118 plan-4 C3B 0.020 -118 plan-4 C2B 0.020 -118 plan-4 H5B 0.020 -118 plan-4 H4B 0.020 -118 plan-4 H3B 0.020 -118 plan-4 H2B 0.020 -118 plan-4 SB 0.020 +118 plan-1 C1A 0.020 +118 plan-1 C2A 0.020 +118 plan-1 C3A 0.020 +118 plan-1 H2A 0.020 +118 plan-2 C2A 0.020 +118 plan-2 C3A 0.020 +118 plan-2 C4A 0.020 +118 plan-2 H3A 0.020 +118 plan-3 C3A 0.020 +118 plan-3 C4A 0.020 +118 plan-3 C5A 0.020 +118 plan-3 H4A 0.020 +118 plan-4 C4A 0.020 +118 plan-4 C5A 0.020 +118 plan-4 C6A 0.020 +118 plan-4 H5A 0.020 +118 plan-5 C1A 0.020 +118 plan-5 C5A 0.020 +118 plan-5 C6A 0.020 +118 plan-5 H6A 0.020 +118 plan-6 C1C 0.020 +118 plan-6 C5C 0.020 +118 plan-6 C6C 0.020 +118 plan-6 H6C 0.020 +118 plan-7 C4C 0.020 +118 plan-7 C5C 0.020 +118 plan-7 C6C 0.020 +118 plan-7 H5C 0.020 +118 plan-8 C3C 0.020 +118 plan-8 C4C 0.020 +118 plan-8 C5C 0.020 +118 plan-8 H4C 0.020 +118 plan-9 C2C 0.020 +118 plan-9 C3C 0.020 +118 plan-9 C4C 0.020 +118 plan-9 H3C 0.020 +118 plan-10 C1C 0.020 +118 plan-10 C2C 0.020 +118 plan-10 C3C 0.020 +118 plan-10 H2C 0.020 +118 plan-11 C1D 0.020 +118 plan-11 C5D 0.020 +118 plan-11 C6D 0.020 +118 plan-11 H6D 0.020 +118 plan-12 C4D 0.020 +118 plan-12 C5D 0.020 +118 plan-12 C6D 0.020 +118 plan-12 H5D 0.020 +118 plan-13 C3D 0.020 +118 plan-13 C4D 0.020 +118 plan-13 C5D 0.020 +118 plan-13 H4D 0.020 +118 plan-14 C2D 0.020 +118 plan-14 C3D 0.020 +118 plan-14 C4D 0.020 +118 plan-14 H3D 0.020 +118 plan-15 C1D 0.020 +118 plan-15 C2D 0.020 +118 plan-15 C3D 0.020 +118 plan-15 H2D 0.020 +118 plan-16 C1B 0.020 +118 plan-16 C5B 0.020 +118 plan-16 C6B 0.020 +118 plan-16 H6B 0.020 +118 plan-17 C4B 0.020 +118 plan-17 C5B 0.020 +118 plan-17 C6B 0.020 +118 plan-17 H5B 0.020 +118 plan-18 C3B 0.020 +118 plan-18 C4B 0.020 +118 plan-18 C5B 0.020 +118 plan-18 H4B 0.020 +118 plan-19 C2B 0.020 +118 plan-19 C3B 0.020 +118 plan-19 C4B 0.020 +118 plan-19 H3B 0.020 +118 plan-20 C1B 0.020 +118 plan-20 C2B 0.020 +118 plan-20 C3B 0.020 +118 plan-20 H2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +118 ring-1 C1A NO +118 ring-1 C2A NO +118 ring-1 C3A NO +118 ring-1 C4A NO +118 ring-1 C5A NO +118 ring-1 C6A NO +118 ring-2 C1C NO +118 ring-2 C6C NO +118 ring-2 C5C NO +118 ring-2 C4C NO +118 ring-2 C3C NO +118 ring-2 C2C NO +118 ring-3 C1D NO +118 ring-3 C6D NO +118 ring-3 C5D NO +118 ring-3 C4D NO +118 ring-3 C3D NO +118 ring-3 C2D NO +118 ring-4 C6B NO +118 ring-4 C5B NO +118 ring-4 C4B NO +118 ring-4 C3B NO +118 ring-4 C2B NO +118 ring-4 C1B NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +118 acedrg 289 "dictionary generator" +118 acedrg_database 12 "data source" +118 rdkit 2019.09.1 "Chemoinformatics tool" +118 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +118 servalcat 0.4.62 'optimization tool' diff --git a/1/11R.cif b/1/11R.cif index 55bb32e98c..3a073a778b 100644 --- a/1/11R.cif +++ b/1/11R.cif @@ -7,278 +7,450 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -11R 11R 'RUTHENIUM WIRE, 11 CARBON LINKER ' NON-POLYMER 120 60 . +11R 11R "RUTHENIUM WIRE, 11 CARBON LINKER" NON-POLYMER 134 59 . data_comp_11R + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -11R CM2 C CH3 0 16.739 3.138 1.408 -11R NNG N N 0.000 17.166 1.892 0.768 -11R CM1 C CH3 0.000 18.593 1.610 0.592 -11R CNE C CR6 0.000 16.213 0.972 0.325 -11R CNF C CR16 0.000 14.861 1.238 0.491 -11R CNA C CR6 0.000 13.917 0.323 0.051 -11R CNB C CR16 0.000 14.327 -0.857 -0.555 -11R CNC C CR16 0.000 15.673 -1.120 -0.720 -11R CND C CR16 0.000 16.616 -0.208 -0.287 -11R OL5 O O2 0.000 12.593 0.581 0.212 -11R CX6 C CH2 0.000 11.677 -0.407 -0.266 -11R CX5 C CH2 0.000 10.243 0.055 0.002 -11R CX4 C CH2 0.000 9.263 -1.002 -0.510 -11R CX3 C CH2 0.000 7.829 -0.540 -0.242 -11R CX2 C CH2 0.000 6.848 -1.597 -0.754 -11R CL6 C CH2 0.000 5.415 -1.135 -0.486 -11R CL5 C CH2 0.000 4.434 -2.192 -0.998 -11R CL4 C CH2 0.000 3.000 -1.730 -0.730 -11R CL3 C CH2 0.000 2.020 -2.787 -1.242 -11R CL2 C CH2 0.000 0.586 -2.325 -0.975 -11R CL1 C CH2 0.000 -0.394 -3.382 -1.486 -11R CAL C CR6 0.000 -1.806 -2.927 -1.223 -11R CAK C CH2 0.000 -2.460 -3.180 0.105 -11R CAJ C CR16 0.000 -1.520 -3.687 1.151 -11R CAB C CR56 0.000 -3.218 -1.878 0.387 -11R CAC C CR56 0.000 -3.131 -1.298 1.543 -11R CAH C CR66 0.000 -2.248 -1.853 2.595 -11R CAI C CR16 0.000 -1.437 -3.048 2.323 -11R CAG C CR16 0.000 -2.210 -1.220 3.803 -11R CAF C CR16 0.000 -2.993 -0.064 4.011 -11R CAE C CR16 0.000 -3.789 0.440 3.050 -11R NAD N N 0.000 -3.883 -0.158 1.811 -11R NAA N N 0.000 -3.975 -1.256 -0.637 -11R CAN C CH2 0.000 -3.895 -1.802 -1.991 -11R CAM C CR16 0.000 -2.470 -2.299 -2.176 -11R RU RU RU 0.000 -4.982 0.302 0.157 -11R NCL N N 0.000 -6.158 1.690 1.232 -11R CCK C CH2 0.000 -5.974 3.089 0.888 -11R CCJ C CH2 0.000 -6.939 3.946 1.716 -11R CCI C CR16 0.000 -7.964 3.154 2.471 -11R CCG C CH2 0.000 -7.586 1.368 0.930 -11R CCH C CR16 0.000 -8.308 1.924 2.131 -11R CCF C CH2 0.000 -7.810 -0.078 0.623 -11R CCE C CH2 0.000 -8.962 -0.749 1.367 -11R CCD C CH2 0.000 -9.169 -2.122 0.702 -11R CCC C CH2 0.000 -7.884 -2.946 0.820 -11R CCB C CH2 0.000 -6.700 -2.187 0.200 -11R NCA N N 0.000 -6.592 -0.889 0.846 -11R NBL N N 0.000 -5.912 0.885 -1.646 -11R CBK C CH2 0.000 -6.510 -0.168 -2.436 -11R CBJ C CH2 0.000 -7.259 0.484 -3.615 -11R CBI C CH2 0.000 -6.303 1.353 -4.435 -11R CBG C CH2 0.000 -4.923 1.663 -2.419 -11R CBH C CH2 0.000 -5.655 2.411 -3.525 -11R CBF C CH2 0.000 -4.128 2.549 -1.475 -11R CBE C CH2 0.000 -3.020 3.328 -2.185 -11R CBD C CH2 0.000 -2.262 4.132 -1.118 -11R CBC C CH2 0.000 -1.653 3.176 -0.090 -11R CBB C CH2 0.000 -2.754 2.311 0.544 -11R NBA N N 0.000 -3.488 1.639 -0.504 -11R HM23 H H 0.000 17.616 3.724 1.684 -11R HM22 H H 0.000 16.124 3.711 0.714 -11R HM21 H H 0.000 16.160 2.908 2.302 -11R HM13 H H 0.000 18.968 1.076 1.465 -11R HM12 H H 0.000 18.735 0.996 -0.297 -11R HM11 H H 0.000 19.137 2.547 0.477 -11R HNF H H 0.000 14.544 2.157 0.963 -11R HNB H H 0.000 13.592 -1.570 -0.898 -11R HNC H H 0.000 15.989 -2.039 -1.191 -11R HND H H 0.000 17.668 -0.415 -0.421 -11R HX61 H H 0.000 11.820 -0.547 -1.337 -11R HX62 H H 0.000 11.857 -1.350 0.251 -11R HX51 H H 0.000 10.101 0.195 1.073 -11R HX52 H H 0.000 10.063 0.998 -0.515 -11R HX41 H H 0.000 9.406 -1.142 -1.581 -11R HX42 H H 0.000 9.443 -1.945 0.007 -11R HX31 H H 0.000 7.686 -0.400 0.829 -11R HX32 H H 0.000 7.649 0.403 -0.759 -11R HX21 H H 0.000 6.991 -1.737 -1.826 -11R HX22 H H 0.000 7.029 -2.540 -0.237 -11R HL61 H H 0.000 5.272 -0.995 0.585 -11R HL62 H H 0.000 5.235 -0.192 -1.003 -11R HL51 H H 0.000 4.577 -2.332 -2.069 -11R HL52 H H 0.000 4.614 -3.135 -0.481 -11R HL41 H H 0.000 2.858 -1.590 0.341 -11R HL42 H H 0.000 2.820 -0.787 -1.247 -11R HL31 H H 0.000 2.163 -2.927 -2.313 -11R HL32 H H 0.000 2.200 -3.730 -0.725 -11R HL21 H H 0.000 0.443 -2.185 0.097 -11R HL22 H H 0.000 0.406 -1.382 -1.491 -11R HL11 H H 0.000 -0.252 -3.522 -2.558 -11R HL12 H H 0.000 -0.214 -4.325 -0.970 -11R HAK H H 0.000 -3.214 -3.956 -0.058 -11R HAJ H H 0.000 -0.918 -4.569 0.981 -11R HAI H H 0.000 -0.759 -3.418 3.083 -11R HAG H H 0.000 -1.584 -1.601 4.595 -11R HAF H H 0.000 -2.953 0.434 4.973 -11R HAE H H 0.000 -4.366 1.331 3.257 -11R HAN H H 0.000 -4.593 -2.622 -2.114 -11R HAM H H 0.000 -1.976 -2.133 -3.127 -11R HCK H H 0.000 -4.964 3.416 1.078 -11R HCJ H H 0.000 -6.354 4.536 2.426 -11R HCI H H 0.000 -8.441 3.611 3.333 -11R HCG H H 0.000 -7.892 1.951 0.049 -11R HCH H H 0.000 -9.039 1.361 2.667 -11R HCF H H 0.000 -8.064 -0.132 -0.453 -11R HCE H H 0.000 -8.691 -0.879 2.409 -11R HCD H H 0.000 -9.982 -2.648 1.199 -11R HCC H H 0.000 -7.677 -3.141 1.873 -11R HCB H H 0.000 -5.785 -2.760 0.371 -11R HBK H H 0.000 -5.763 -0.849 -2.829 -11R HBJ H H 0.000 -7.677 -0.296 -4.251 -11R HBI H H 0.000 -5.528 0.722 -4.870 -11R HBG H H 0.000 -4.220 0.962 -2.890 -11R HBH H H 0.000 -4.946 3.004 -4.096 -11R HBF H H 0.000 -4.792 3.255 -0.990 -11R HBE H H 0.000 -2.341 2.632 -2.670 -11R HBD H H 0.000 -1.467 4.705 -1.594 -11R HBC H H 0.000 -0.929 2.528 -0.583 -11R HBB H H 0.000 -2.273 1.566 1.192 +11R RU RU RU RU 6.00 7.730 18.523 19.920 +11R CM2 CM2 C CH3 0 6.437 -1.382 24.552 +11R NNG NNG N NH0 0 5.662 -0.616 23.578 +11R CM1 CM1 C CH3 0 4.404 -1.133 23.044 +11R CNE CNE C CR6 0 6.125 0.612 23.155 +11R CNF CNF C CR16 0 5.771 1.793 23.837 +11R CNA CNA C CR6 0 6.249 3.028 23.411 +11R CNB CNB C CR16 0 7.068 3.120 22.297 +11R CNC CNC C CR16 0 7.420 1.972 21.621 +11R CND CND C CR16 0 6.965 0.732 22.030 +11R OL5 OL5 O O 0 5.885 4.165 24.095 +11R CX6 CX6 C CH2 0 6.666 4.572 25.238 +11R CX5 CX5 C CH2 0 6.215 5.947 25.703 +11R CX4 CX4 C CH2 0 5.947 6.096 27.205 +11R CX3 CX3 C CH2 0 5.972 7.516 27.777 +11R CX2 CX2 C CH2 0 4.675 8.326 27.716 +11R CL6 CL6 C CH2 0 4.777 9.836 27.960 +11R CL5 CL5 C CH2 0 4.172 10.770 26.909 +11R CL4 CL4 C CH2 0 5.022 11.067 25.673 +11R CL3 CL3 C CH2 0 4.380 11.977 24.625 +11R CL2 CL2 C CH2 0 5.231 12.389 23.422 +11R CL1 CL1 C CH2 0 6.256 13.517 23.637 +11R CAL CAL C CR6 0 6.474 14.448 22.454 +11R CAK CAK C CH1 0 5.442 15.583 22.057 +11R CAJ CAJ C CR16 0 4.364 15.936 23.094 +11R CAB CAB C CR66 0 6.212 16.826 21.550 +11R CAC CAC C CR66 0 5.673 18.142 21.779 +11R CAH CAH C CR66 0 4.725 18.334 22.849 +11R CAI CAI C CR16 0 4.122 17.213 23.487 +11R CAG CAG C CR16 0 4.400 19.652 23.253 +11R CAF CAF C CR16 0 4.848 20.701 22.497 +11R CAE CAE C CR16 0 5.617 20.443 21.351 +11R NAD NAD N NRD6 -1 6.026 19.217 21.016 +11R NAA NAA N NRD6 -1 7.365 16.694 20.925 +11R CAN CAN C CH2 0 7.968 15.375 20.687 +11R CAM CAM C CR16 0 7.556 14.325 21.681 +11R NCL NCL N NRD6 -1 7.908 20.312 18.798 +11R CCK CCK C CH2 0 8.457 21.614 19.244 +11R CCJ CCJ C CH2 0 8.840 22.464 18.050 +11R CCI CCI C CR16 0 7.785 22.477 17.020 +11R CCG CCG C CH1 0 6.694 20.419 17.898 +11R CCH CCH C CR16 0 6.833 21.560 16.929 +11R CCF CCF C CH1 0 6.199 19.072 17.313 +11R CCE CCE C CH2 0 6.706 18.647 15.938 +11R CCD CCD C CH2 0 6.159 17.275 15.467 +11R CCC CCC C CH2 0 6.243 16.189 16.536 +11R CCB CCB C CH2 0 5.777 16.664 17.887 +11R NCA NCA N NRD6 -1 6.444 17.942 18.286 +11R NBL NBL N NRD6 -1 9.518 17.725 19.058 +11R CBK CBK C CH2 0 9.865 17.341 17.662 +11R CBJ CBJ C CH2 0 10.607 18.446 16.957 +11R CBI CBI C CH2 0 11.815 18.926 17.752 +11R CBG CBG C CH1 0 10.717 18.061 19.919 +11R CBH CBH C CH2 0 11.487 19.191 19.240 +11R CBF CBF C CH1 0 10.271 18.250 21.415 +11R CBE CBE C CH2 0 11.405 18.437 22.427 +11R CBD CBD C CH2 0 11.081 19.293 23.669 +11R CBC CBC C CH2 0 10.164 20.466 23.352 +11R CBB CBB C CH2 0 8.894 20.016 22.685 +11R NBA NBA N NRD6 -1 9.138 19.249 21.435 +11R HM23 HM23 H H 0 5.971 -2.200 24.802 +11R HM22 HM22 H H 0 6.576 -0.843 25.351 +11R HM21 HM21 H H 0 7.302 -1.612 24.171 +11R HM13 HM13 H H 0 4.249 -2.048 23.343 +11R HM12 HM12 H H 0 4.434 -1.120 22.072 +11R HM11 HM11 H H 0 3.668 -0.572 23.346 +11R HNF HNF H H 0 5.214 1.736 24.594 +11R HNB HNB H H 0 7.387 3.961 22.009 +11R HNC HNC H H 0 7.980 2.034 20.867 +11R HND HND H H 0 7.215 -0.042 21.554 +11R HX61 HX61 H H 0 7.618 4.602 24.993 +11R HX62 HX62 H H 0 6.559 3.911 25.960 +11R HX51 HX51 H H 0 5.393 6.186 25.220 +11R HX52 HX52 H H 0 6.904 6.596 25.441 +11R HX41 HX41 H H 0 6.613 5.566 27.696 +11R HX42 HX42 H H 0 5.071 5.697 27.402 +11R HX31 HX31 H H 0 6.676 8.024 27.314 +11R HX32 HX32 H H 0 6.244 7.456 28.718 +11R HX21 HX21 H H 0 4.057 7.954 28.383 +11R HX22 HX22 H H 0 4.261 8.177 26.836 +11R HL61 HL61 H H 0 5.725 10.075 28.073 +11R HL62 HL62 H H 0 4.340 10.030 28.818 +11R HL51 HL51 H H 0 3.962 11.623 27.348 +11R HL52 HL52 H H 0 3.316 10.387 26.610 +11R HL41 HL41 H H 0 5.253 10.215 25.242 +11R HL42 HL42 H H 0 5.863 11.480 25.969 +11R HL31 HL31 H H 0 4.070 12.795 25.075 +11R HL32 HL32 H H 0 3.578 11.525 24.282 +11R HL21 HL21 H H 0 4.620 12.659 22.702 +11R HL22 HL22 H H 0 5.713 11.595 23.101 +11R HL11 HL11 H H 0 7.116 13.094 23.871 +11R HL12 HL12 H H 0 5.971 14.056 24.413 +11R HAK HAK H H 0 4.961 15.223 21.269 +11R HAJ HAJ H H 0 3.854 15.241 23.482 +11R HAI HAI H H 0 3.504 17.355 24.182 +11R HAG HAG H H 0 3.847 19.799 24.008 +11R HAF HAF H H 0 4.622 21.587 22.726 +11R HAE HAE H H 0 5.867 21.166 20.804 +11R HAN HAN H H 0 8.937 15.468 20.707 +11R HAN1 HAN1 H H 0 7.725 15.078 19.792 +11R HAM HAM H H 0 8.115 13.572 21.805 +11R HCK HCK H H 0 9.240 21.459 19.802 +11R HCK1 HCK1 H H 0 7.791 22.084 19.785 +11R HCJ HCJ H H 0 9.665 22.123 17.654 +11R HCJ1 HCJ1 H H 0 9.008 23.382 18.341 +11R HCI HCI H H 0 7.782 23.176 16.381 +11R HCG HCG H H 0 5.967 20.741 18.480 +11R HCH HCH H H 0 6.198 21.646 16.229 +11R HCF HCF H H 0 5.214 19.139 17.242 +11R HCE HCE H H 0 7.688 18.616 15.956 +11R HCE1 HCE1 H H 0 6.442 19.328 15.279 +11R HCD HCD H H 0 6.667 16.987 14.677 +11R HCD1 HCD1 H H 0 5.223 17.384 15.193 +11R HCC HCC H H 0 7.145 15.887 16.614 +11R HCC1 HCC1 H H 0 5.705 15.444 16.275 +11R HCB HCB H H 0 5.969 15.997 18.543 +11R HCB1 HCB1 H H 0 4.828 16.793 17.872 +11R HBK HBK H H 0 9.057 17.148 17.192 +11R HBK1 HBK1 H H 0 10.398 16.546 17.668 +11R HBJ HBJ H H 0 10.006 19.175 16.816 +11R HBJ1 HBJ1 H H 0 10.892 18.125 16.103 +11R HBI HBI H H 0 12.158 19.754 17.350 +11R HBI1 HBI1 H H 0 12.527 18.252 17.698 +11R HBG HBG H H 0 11.296 17.259 19.892 +11R HBH HBH H H 0 10.963 20.018 19.310 +11R HBH1 HBH1 H H 0 12.332 19.334 19.723 +11R HBF HBF H H 0 9.828 17.419 21.684 +11R HBE HBE H H 0 12.183 18.836 21.979 +11R HBE1 HBE1 H H 0 11.679 17.543 22.735 +11R HBD HBD H H 0 11.922 19.634 24.045 +11R HBD1 HBD1 H H 0 10.660 18.724 24.350 +11R HBC HBC H H 0 10.614 21.080 22.774 +11R HBC1 HBC1 H H 0 9.940 20.926 24.159 +11R HBB HBB H H 0 8.364 20.781 22.463 +11R HBB1 HBB1 H H 0 8.387 19.470 23.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +11R CM2 C(NC[6a]C)(H)3 +11R NNG N(C[6a]C[6a]2)(CH3)2 +11R CM1 C(NC[6a]C)(H)3 +11R CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +11R CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +11R CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +11R CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +11R CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +11R CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +11R OL5 O(C[6a]C[6a]2)(CCHH) +11R CX6 C(OC[6a])(CCHH)(H)2 +11R CX5 C(CCHH)(CHHO)(H)2 +11R CX4 C(CCHH)2(H)2 +11R CX3 C(CCHH)2(H)2 +11R CX2 C(CCHH)2(H)2 +11R CL6 C(CCHH)2(H)2 +11R CL5 C(CCHH)2(H)2 +11R CL4 C(CCHH)2(H)2 +11R CL3 C(CCHH)2(H)2 +11R CL2 C(CC[6]HH)(CCHH)(H)2 +11R CL1 C(C[6]C[6,6]C[6])(CCHH)(H)2 +11R CAL C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,3|H<1>} +11R CAK C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +11R CAJ C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]H)(H){1|C<4>,1|N<2>,3|C<3>} +11R CAB C[6,6](C[6,6]C[6,6]N[6])(C[6,6]C[6]2H)(N[6]C[6]){1|C<4>,3|H<1>,4|C<3>} +11R CAC C[6,6](C[6,6]C[6,6]N[6])(C[6,6]C[6]2)(N[6]C[6]){1|C<4>,3|C<3>,4|H<1>} +11R CAH C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6]H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +11R CAI C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]H)(H){1|N<2>,2|H<1>,3|C<3>} +11R CAG C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +11R CAF C[6](C[6]C[6,6]H)(C[6]N[6]H)(H){2|C<3>} +11R CAE C[6](N[6]C[6,6])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +11R NAD N[6](C[6,6]C[6,6]2)(C[6]C[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +11R NAA N[6](C[6,6]C[6,6]2)(C[6]C[6]HH){1|N<2>,2|H<1>,3|C<3>} +11R CAN C[6](N[6]C[6,6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>} +11R CAM C[6](C[6]C[6,6]C)(C[6]N[6]HH)(H){1|H<1>,2|C<3>} +11R NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +11R CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +11R CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +11R CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +11R CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +11R CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +11R CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +11R CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +11R CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +11R CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +11R CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +11R NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +11R NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +11R CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +11R CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +11R CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +11R CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +11R CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +11R CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +11R CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +11R CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +11R CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +11R CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +11R NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +11R HM23 H(CHHN) +11R HM22 H(CHHN) +11R HM21 H(CHHN) +11R HM13 H(CHHN) +11R HM12 H(CHHN) +11R HM11 H(CHHN) +11R HNF H(C[6a]C[6a]2) +11R HNB H(C[6a]C[6a]2) +11R HNC H(C[6a]C[6a]2) +11R HND H(C[6a]C[6a]2) +11R HX61 H(CCHO) +11R HX62 H(CCHO) +11R HX51 H(CCCH) +11R HX52 H(CCCH) +11R HX41 H(CCCH) +11R HX42 H(CCCH) +11R HX31 H(CCCH) +11R HX32 H(CCCH) +11R HX21 H(CCCH) +11R HX22 H(CCCH) +11R HL61 H(CCCH) +11R HL62 H(CCCH) +11R HL51 H(CCCH) +11R HL52 H(CCCH) +11R HL41 H(CCCH) +11R HL42 H(CCCH) +11R HL31 H(CCCH) +11R HL32 H(CCCH) +11R HL21 H(CCCH) +11R HL22 H(CCCH) +11R HL11 H(CC[6]CH) +11R HL12 H(CC[6]CH) +11R HAK H(C[6,6]C[6,6]C[6]2) +11R HAJ H(C[6]C[6,6]C[6]) +11R HAI H(C[6]C[6,6]C[6]) +11R HAG H(C[6]C[6,6]C[6]) +11R HAF H(C[6]C[6]2) +11R HAE H(C[6]C[6]N[6]) +11R HAN H(C[6]C[6]N[6]H) +11R HAN1 H(C[6]C[6]N[6]H) +11R HAM H(C[6]C[6]2) +11R HCK H(C[6]C[6]N[6]H) +11R HCK1 H(C[6]C[6]N[6]H) +11R HCJ H(C[6]C[6]2H) +11R HCJ1 H(C[6]C[6]2H) +11R HCI H(C[6]C[6]2) +11R HCG H(C[6]C[6]2N[6]) +11R HCH H(C[6]C[6]2) +11R HCF H(C[6]C[6]2N[6]) +11R HCE H(C[6]C[6]2H) +11R HCE1 H(C[6]C[6]2H) +11R HCD H(C[6]C[6]2H) +11R HCD1 H(C[6]C[6]2H) +11R HCC H(C[6]C[6]2H) +11R HCC1 H(C[6]C[6]2H) +11R HCB H(C[6]C[6]N[6]H) +11R HCB1 H(C[6]C[6]N[6]H) +11R HBK H(C[6]C[6]N[6]H) +11R HBK1 H(C[6]C[6]N[6]H) +11R HBJ H(C[6]C[6]2H) +11R HBJ1 H(C[6]C[6]2H) +11R HBI H(C[6]C[6]2H) +11R HBI1 H(C[6]C[6]2H) +11R HBG H(C[6]C[6]2N[6]) +11R HBH H(C[6]C[6]2H) +11R HBH1 H(C[6]C[6]2H) +11R HBF H(C[6]C[6]2N[6]) +11R HBE H(C[6]C[6]2H) +11R HBE1 H(C[6]C[6]2H) +11R HBD H(C[6]C[6]2H) +11R HBD1 H(C[6]C[6]2H) +11R HBC H(C[6]C[6]2H) +11R HBC1 H(C[6]C[6]2H) +11R HBB H(C[6]C[6]N[6]H) +11R HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -11R CM2 NNG SING 1.453 0.018 1.453 0.018 -11R CM2 HM23 SING 1.089 0.010 0.971 0.020 -11R CM2 HM22 SING 1.089 0.010 0.971 0.020 -11R CM2 HM21 SING 1.089 0.010 0.971 0.020 -11R NNG CM1 SING 1.453 0.018 1.453 0.018 -11R NNG CNE SING 1.367 0.020 1.367 0.020 -11R CM1 HM13 SING 1.089 0.010 0.971 0.020 -11R CM1 HM12 SING 1.089 0.010 0.971 0.020 -11R CM1 HM11 SING 1.089 0.010 0.971 0.020 -11R CNE CNF DOUB 1.405 0.011 1.405 0.011 -11R CNE CND SING 1.395 0.017 1.395 0.017 -11R CNF CNA SING 1.388 0.014 1.388 0.014 -11R CNF HNF SING 1.082 0.013 0.941 0.018 -11R CNA CNB DOUB 1.384 0.015 1.384 0.015 -11R CNA OL5 SING 1.370 0.016 1.370 0.016 -11R CNB CNC SING 1.383 0.016 1.383 0.016 -11R CNB HNB SING 1.082 0.013 0.949 0.020 -11R CNC CND DOUB 1.383 0.016 1.383 0.016 -11R CNC HNC SING 1.082 0.013 0.958 0.020 -11R CND HND SING 1.082 0.013 0.951 0.020 -11R OL5 CX6 SING 1.436 0.020 1.436 0.020 -11R CX6 CX5 SING 1.502 0.020 1.502 0.020 -11R CX6 HX61 SING 1.089 0.010 0.981 0.020 -11R CX6 HX62 SING 1.089 0.010 0.981 0.020 -11R CX5 CX4 SING 1.515 0.020 1.515 0.020 -11R CX5 HX51 SING 1.089 0.010 0.980 0.020 -11R CX5 HX52 SING 1.089 0.010 0.980 0.020 -11R CX4 CX3 SING 1.512 0.020 1.512 0.020 -11R CX4 HX41 SING 1.089 0.010 0.982 0.020 -11R CX4 HX42 SING 1.089 0.010 0.982 0.020 -11R CX3 CX2 SING 1.512 0.020 1.512 0.020 -11R CX3 HX31 SING 1.089 0.010 0.982 0.020 -11R CX3 HX32 SING 1.089 0.010 0.982 0.020 -11R CX2 CL6 SING 1.512 0.020 1.512 0.020 -11R CX2 HX21 SING 1.089 0.010 0.982 0.020 -11R CX2 HX22 SING 1.089 0.010 0.982 0.020 -11R CL6 CL5 SING 1.512 0.020 1.512 0.020 -11R CL6 HL61 SING 1.089 0.010 0.982 0.020 -11R CL6 HL62 SING 1.089 0.010 0.982 0.020 -11R CL5 CL4 SING 1.512 0.020 1.512 0.020 -11R CL5 HL51 SING 1.089 0.010 0.982 0.020 -11R CL5 HL52 SING 1.089 0.010 0.982 0.020 -11R CL4 CL3 SING 1.512 0.020 1.512 0.020 -11R CL4 HL41 SING 1.089 0.010 0.982 0.020 -11R CL4 HL42 SING 1.089 0.010 0.982 0.020 -11R CL3 CL2 SING 1.512 0.020 1.512 0.020 -11R CL3 HL31 SING 1.089 0.010 0.982 0.020 -11R CL3 HL32 SING 1.089 0.010 0.982 0.020 -11R CL2 CL1 SING 1.518 0.020 1.518 0.020 -11R CL2 HL21 SING 1.089 0.010 0.982 0.020 -11R CL2 HL22 SING 1.089 0.010 0.982 0.020 -11R CL1 CAL SING 1.510 0.010 1.510 0.010 -11R CL1 HL11 SING 1.089 0.010 0.978 0.020 -11R CL1 HL12 SING 1.089 0.010 0.978 0.020 -11R CAL CAK SING 1.511 0.020 1.511 0.020 -11R CAL CAM SING 1.369 0.020 1.369 0.020 -11R CAK CAJ SING 1.390 0.020 1.390 0.020 -11R CAK CAB SING 1.505 0.013 1.505 0.013 -11R CAK HAK SING 1.089 0.010 0.986 0.020 -11R CAJ CAI DOUB 1.329 0.010 1.329 0.010 -11R CAJ HAJ SING 1.082 0.013 0.944 0.020 -11R CAB CAC SING 1.396 0.019 1.396 0.019 -11R CAB NAA DOUB 1.358 0.020 1.358 0.020 -11R CAC CAH SING 1.402 0.013 1.402 0.013 -11R CAC NAD DOUB 1.368 0.015 1.368 0.015 -11R CAH CAI SING 1.416 0.020 1.416 0.020 -11R CAH CAG DOUB 1.416 0.020 1.416 0.020 -11R CAI HAI SING 1.082 0.013 0.950 0.020 -11R CAG CAF SING 1.360 0.017 1.360 0.017 -11R CAG HAG SING 1.082 0.013 0.950 0.020 -11R CAF CAE DOUB 1.381 0.018 1.381 0.018 -11R CAF HAF SING 1.082 0.013 0.945 0.020 -11R CAE NAD SING 1.331 0.016 1.331 0.016 -11R CAE HAE SING 1.082 0.013 0.945 0.020 -11R NAD RU SING 2.075 0.020 2.075 0.020 -11R NAA CAN SING 1.331 0.016 1.331 0.016 -11R NAA RU SING 2.075 0.020 2.075 0.020 -11R CAN CAM DOUB 1.379 0.013 1.379 0.013 -11R CAN HAN SING 1.082 0.013 0.945 0.020 -11R CAM HAM SING 1.082 0.013 0.942 0.020 -11R RU NCL SING 2.075 0.020 2.075 0.020 -11R RU NCA SING 2.075 0.020 2.075 0.020 -11R RU NBL SING 2.075 0.020 2.075 0.020 -11R RU NBA SING 2.075 0.020 2.075 0.020 -11R NCL CCK SING 1.281 0.017 1.281 0.017 -11R NCL CCG DOUB 1.471 0.020 1.471 0.020 -11R CCK CCJ DOUB 1.381 0.018 1.381 0.018 -11R CCK HCK SING 1.082 0.013 0.945 0.020 -11R CCJ CCI SING 1.373 0.020 1.373 0.020 -11R CCJ HCJ SING 1.082 0.013 0.945 0.020 -11R CCI CCH DOUB 1.333 0.020 1.333 0.020 -11R CCI HCI SING 1.082 0.013 0.958 0.020 -11R CCG CCH SING 1.516 0.018 1.516 0.018 -11R CCG CCF SING 1.550 0.020 1.550 0.020 -11R CCG HCG SING 1.089 0.010 0.985 0.020 -11R CCH HCH SING 1.082 0.013 0.933 0.010 -11R CCF CCE SING 1.516 0.018 1.516 0.018 -11R CCF NCA DOUB 1.471 0.020 1.471 0.020 -11R CCF HCF SING 1.089 0.010 0.985 0.020 -11R CCE CCD DOUB 1.333 0.020 1.333 0.020 -11R CCE HCE SING 1.082 0.013 0.933 0.010 -11R CCD CCC SING 1.373 0.020 1.373 0.020 -11R CCD HCD SING 1.082 0.013 0.958 0.020 -11R CCC CCB DOUB 1.381 0.018 1.381 0.018 -11R CCC HCC SING 1.082 0.013 0.945 0.020 -11R CCB NCA SING 1.281 0.017 1.281 0.017 -11R CCB HCB SING 1.082 0.013 0.945 0.020 -11R NBL CBK SING 1.281 0.017 1.281 0.017 -11R NBL CBG DOUB 1.471 0.020 1.471 0.020 -11R CBK CBJ DOUB 1.381 0.018 1.381 0.018 -11R CBK HBK SING 1.082 0.013 0.945 0.020 -11R CBJ CBI SING 1.373 0.020 1.373 0.020 -11R CBJ HBJ SING 1.082 0.013 0.945 0.020 -11R CBI CBH DOUB 1.333 0.020 1.333 0.020 -11R CBI HBI SING 1.082 0.013 0.958 0.020 -11R CBG CBH SING 1.516 0.018 1.516 0.018 -11R CBG CBF SING 1.550 0.020 1.550 0.020 -11R CBG HBG SING 1.089 0.010 0.985 0.020 -11R CBH HBH SING 1.082 0.013 0.933 0.010 -11R CBF CBE SING 1.516 0.018 1.516 0.018 -11R CBF NBA DOUB 1.471 0.020 1.471 0.020 -11R CBF HBF SING 1.089 0.010 0.985 0.020 -11R CBE CBD DOUB 1.333 0.020 1.333 0.020 -11R CBE HBE SING 1.082 0.013 0.933 0.010 -11R CBD CBC SING 1.373 0.020 1.373 0.020 -11R CBD HBD SING 1.082 0.013 0.958 0.020 -11R CBC CBB DOUB 1.381 0.018 1.381 0.018 -11R CBC HBC SING 1.082 0.013 0.945 0.020 -11R CBB NBA SING 1.281 0.017 1.281 0.017 -11R CBB HBB SING 1.082 0.013 0.945 0.020 +11R NAD RU SING n 2.07 0.06 2.07 0.06 +11R NAA RU SING n 2.07 0.06 2.07 0.06 +11R RU NCL SING n 2.07 0.06 2.07 0.06 +11R RU NCA SING n 2.07 0.06 2.07 0.06 +11R RU NBL SING n 2.07 0.06 2.07 0.06 +11R RU NBA SING n 2.07 0.06 2.07 0.06 +11R CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +11R NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +11R NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +11R CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +11R CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +11R CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +11R CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +11R CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +11R CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +11R CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +11R OL5 CX6 SINGLE n 1.439 0.0123 1.439 0.0123 +11R CX6 CX5 SINGLE n 1.504 0.0190 1.504 0.0190 +11R CX5 CX4 SINGLE n 1.526 0.0107 1.526 0.0107 +11R CX4 CX3 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CX3 CX2 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CX2 CL6 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CL6 CL5 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CL5 CL4 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CL4 CL3 SINGLE n 1.523 0.0122 1.523 0.0122 +11R CL3 CL2 SINGLE n 1.525 0.0100 1.525 0.0100 +11R CL2 CL1 SINGLE n 1.517 0.0200 1.517 0.0200 +11R CL1 CAL SINGLE n 1.511 0.0100 1.511 0.0100 +11R CAL CAK SINGLE n 1.529 0.0200 1.529 0.0200 +11R CAL CAM DOUBLE n 1.327 0.0100 1.327 0.0100 +11R CAK CAJ SINGLE n 1.507 0.0200 1.507 0.0200 +11R CAK CAB SINGLE n 1.513 0.0172 1.513 0.0172 +11R CAJ CAI DOUBLE n 1.351 0.0200 1.351 0.0200 +11R CAB CAC DOUBLE n 1.401 0.0200 1.401 0.0200 +11R CAB NAA SINGLE n 1.290 0.0185 1.290 0.0185 +11R CAC CAH SINGLE n 1.402 0.0200 1.402 0.0200 +11R CAC NAD SINGLE n 1.323 0.0200 1.323 0.0200 +11R CAH CAI SINGLE n 1.415 0.0155 1.415 0.0155 +11R CAH CAG DOUBLE n 1.408 0.0148 1.408 0.0148 +11R CAG CAF SINGLE n 1.363 0.0200 1.363 0.0200 +11R CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +11R CAE NAD SINGLE n 1.323 0.0120 1.323 0.0120 +11R NAA CAN SINGLE n 1.460 0.0118 1.460 0.0118 +11R CAN CAM SINGLE n 1.500 0.0108 1.500 0.0108 +11R NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +11R NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +11R CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +11R CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +11R CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +11R CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +11R CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +11R CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +11R CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +11R CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +11R CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +11R CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +11R CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +11R NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +11R NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +11R CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +11R CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +11R CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +11R CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +11R CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +11R CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +11R CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +11R CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +11R CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +11R CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +11R CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +11R CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +11R CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +11R CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +11R CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +11R CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +11R CX6 HX61 SINGLE n 1.092 0.0100 0.983 0.0200 +11R CX6 HX62 SINGLE n 1.092 0.0100 0.983 0.0200 +11R CX5 HX51 SINGLE n 1.092 0.0100 0.982 0.0161 +11R CX5 HX52 SINGLE n 1.092 0.0100 0.982 0.0161 +11R CX4 HX41 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX4 HX42 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX3 HX31 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX3 HX32 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX2 HX21 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CX2 HX22 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL6 HL61 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL6 HL62 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL5 HL51 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL5 HL52 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL4 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL4 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL3 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL3 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +11R CL2 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +11R CL2 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +11R CL1 HL11 SINGLE n 1.092 0.0100 0.987 0.0100 +11R CL1 HL12 SINGLE n 1.092 0.0100 0.987 0.0100 +11R CAK HAK SINGLE n 1.092 0.0100 0.990 0.0143 +11R CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0191 +11R CAI HAI SINGLE n 1.085 0.0150 0.940 0.0200 +11R CAG HAG SINGLE n 1.085 0.0150 0.947 0.0145 +11R CAF HAF SINGLE n 1.085 0.0150 0.943 0.0176 +11R CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +11R CAN HAN SINGLE n 1.092 0.0100 0.975 0.0192 +11R CAN HAN1 SINGLE n 1.092 0.0100 0.975 0.0192 +11R CAM HAM SINGLE n 1.085 0.0150 0.944 0.0200 +11R CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 +11R CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +11R CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 +11R CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +11R CCI HCI SINGLE n 1.085 0.0150 0.947 0.0200 +11R CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +11R CCH HCH SINGLE n 1.085 0.0150 0.948 0.0129 +11R CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +11R CCE HCE SINGLE n 1.092 0.0100 0.984 0.0100 +11R CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +11R CCD HCD SINGLE n 1.092 0.0100 0.982 0.0118 +11R CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +11R CCC HCC SINGLE n 1.092 0.0100 0.955 0.0164 +11R CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +11R CCB HCB SINGLE n 1.092 0.0100 0.957 0.0111 +11R CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +11R CBK HBK SINGLE n 1.092 0.0100 0.957 0.0111 +11R CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +11R CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +11R CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +11R CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 +11R CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +11R CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +11R CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 +11R CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +11R CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +11R CBE HBE SINGLE n 1.092 0.0100 0.984 0.0100 +11R CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +11R CBD HBD SINGLE n 1.092 0.0100 0.982 0.0118 +11R CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +11R CBC HBC SINGLE n 1.092 0.0100 0.955 0.0164 +11R CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +11R CBB HBB SINGLE n 1.092 0.0100 0.957 0.0111 +11R CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -287,250 +459,283 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -11R NNG CM2 HM23 109.606 1.04 -11R NNG CM2 HM22 109.606 1.04 -11R NNG CM2 HM21 109.606 1.04 -11R HM23 CM2 HM22 109.374 1.60 -11R HM23 CM2 HM21 109.374 1.60 -11R HM22 CM2 HM21 109.374 1.60 -11R CM2 NNG CM1 116.659 3.00 -11R CM2 NNG CNE 121.670 1.57 -11R CM1 NNG CNE 121.670 1.57 -11R NNG CM1 HM13 109.606 1.04 -11R NNG CM1 HM12 109.606 1.04 -11R NNG CM1 HM11 109.606 1.04 -11R HM13 CM1 HM12 109.374 1.60 -11R HM13 CM1 HM11 109.374 1.60 -11R HM12 CM1 HM11 109.374 1.60 -11R NNG CNE CNF 120.681 0.77 -11R NNG CNE CND 121.390 1.10 -11R CNF CNE CND 117.928 0.46 -11R CNE CNF CNA 119.927 1.16 -11R CNE CNF HNF 119.529 0.38 -11R CNA CNF HNF 120.544 0.94 -11R CNF CNA CNB 120.832 0.81 -11R CNF CNA OL5 119.819 3.00 -11R CNB CNA OL5 119.348 3.00 -11R CNA CNB CNC 119.572 1.12 -11R CNA CNB HNB 120.143 0.74 -11R CNC CNB HNB 120.285 0.89 -11R CNB CNC CND 121.480 0.91 -11R CNB CNC HNC 119.148 0.88 -11R CND CNC HNC 119.372 0.93 -11R CNE CND CNC 120.260 0.95 -11R CNE CND HND 119.626 0.97 -11R CNC CND HND 120.114 0.91 -11R CNA OL5 CX6 118.092 1.83 -11R OL5 CX6 CX5 108.516 2.81 -11R OL5 CX6 HX61 109.886 1.84 -11R OL5 CX6 HX62 109.886 1.84 -11R CX5 CX6 HX61 109.926 1.90 -11R CX5 CX6 HX62 109.926 1.90 -11R HX61 CX6 HX62 108.408 1.41 -11R CX6 CX5 CX4 113.568 2.70 -11R CX6 CX5 HX51 108.827 1.28 -11R CX6 CX5 HX52 108.827 1.28 -11R CX4 CX5 HX51 108.820 1.54 -11R CX4 CX5 HX52 108.820 1.54 -11R HX51 CX5 HX52 107.726 1.22 -11R CX5 CX4 CX3 113.688 2.84 -11R CX5 CX4 HX41 108.837 1.25 -11R CX5 CX4 HX42 108.837 1.25 -11R CX3 CX4 HX41 108.628 1.22 -11R CX3 CX4 HX42 108.628 1.22 -11R HX41 CX4 HX42 107.745 1.36 -11R CX4 CX3 CX2 114.293 3.00 -11R CX4 CX3 HX31 108.628 1.22 -11R CX4 CX3 HX32 108.628 1.22 -11R CX2 CX3 HX31 108.628 1.22 -11R CX2 CX3 HX32 108.628 1.22 -11R HX31 CX3 HX32 107.745 1.36 -11R CX3 CX2 CL6 114.293 3.00 -11R CX3 CX2 HX21 108.628 1.22 -11R CX3 CX2 HX22 108.628 1.22 -11R CL6 CX2 HX21 108.628 1.22 -11R CL6 CX2 HX22 108.628 1.22 -11R HX21 CX2 HX22 107.745 1.36 -11R CX2 CL6 CL5 114.293 3.00 -11R CX2 CL6 HL61 108.628 1.22 -11R CX2 CL6 HL62 108.628 1.22 -11R CL5 CL6 HL61 108.628 1.22 -11R CL5 CL6 HL62 108.628 1.22 -11R HL61 CL6 HL62 107.745 1.36 -11R CL6 CL5 CL4 114.293 3.00 -11R CL6 CL5 HL51 108.628 1.22 -11R CL6 CL5 HL52 108.628 1.22 -11R CL4 CL5 HL51 108.628 1.22 -11R CL4 CL5 HL52 108.628 1.22 -11R HL51 CL5 HL52 107.745 1.36 -11R CL5 CL4 CL3 114.293 3.00 -11R CL5 CL4 HL41 108.628 1.22 -11R CL5 CL4 HL42 108.628 1.22 -11R CL3 CL4 HL41 108.628 1.22 -11R CL3 CL4 HL42 108.628 1.22 -11R HL41 CL4 HL42 107.745 1.36 -11R CL4 CL3 CL2 114.293 3.00 -11R CL4 CL3 HL31 108.628 1.22 -11R CL4 CL3 HL32 108.628 1.22 -11R CL2 CL3 HL31 108.628 1.22 -11R CL2 CL3 HL32 108.628 1.22 -11R HL31 CL3 HL32 107.745 1.36 -11R CL3 CL2 CL1 114.067 3.00 -11R CL3 CL2 HL21 108.628 1.22 -11R CL3 CL2 HL22 108.628 1.22 -11R CL1 CL2 HL21 108.756 1.44 -11R CL1 CL2 HL22 108.756 1.44 -11R HL21 CL2 HL22 107.745 1.36 -11R CL2 CL1 CAL 113.580 2.36 -11R CL2 CL1 HL11 108.651 1.12 -11R CL2 CL1 HL12 108.651 1.12 -11R CAL CL1 HL11 109.151 0.25 -11R CAL CL1 HL12 109.151 0.25 -11R HL11 CL1 HL12 107.746 2.02 -11R CL1 CAL CAK 117.579 2.73 -11R CL1 CAL CAM 123.196 1.03 -11R CAK CAL CAM 119.225 2.26 -11R CAL CAK CAJ 110.462 3.00 -11R CAL CAK CAB 110.233 3.00 -11R CAL CAK HAK 111.895 3.00 -11R CAJ CAK CAB 110.233 3.00 -11R CAJ CAK HAK 111.241 3.00 -11R CAB CAK HAK 109.390 2.56 -11R CAK CAJ CAI 121.075 3.00 -11R CAK CAJ HAJ 119.717 2.56 -11R CAI CAJ HAJ 119.208 0.33 -11R CAK CAB CAC 130.289 3.00 -11R CAK CAB NAA 121.867 3.00 -11R CAC CAB NAA 107.844 3.00 -11R CAB CAC CAH 128.511 3.00 -11R CAB CAC NAD 108.566 3.00 -11R CAH CAC NAD 122.923 0.84 -11R CAC CAH CAI 117.959 1.15 -11R CAC CAH CAG 117.676 1.15 -11R CAI CAH CAG 124.365 1.40 -11R CAJ CAI CAH 120.739 0.79 -11R CAJ CAI HAI 119.043 0.31 -11R CAH CAI HAI 120.218 1.04 -11R CAH CAG CAF 119.773 1.07 -11R CAH CAG HAG 119.855 1.04 -11R CAF CAG HAG 120.372 0.85 -11R CAG CAF CAE 119.634 1.04 -11R CAG CAF HAF 120.252 0.99 -11R CAE CAF HAF 120.114 1.14 -11R CAF CAE NAD 122.460 1.04 -11R CAF CAE HAE 118.874 1.21 -11R NAD CAE HAE 118.666 0.63 -11R CAC NAD CAE 117.534 0.91 -11R CAC NAD RU 107.863 3.00 -11R CAE NAD RU 134.602 3.00 -11R CAB NAA CAN 125.325 3.00 -11R CAB NAA RU 107.863 3.00 -11R CAN NAA RU 126.811 3.00 -11R NAA CAN CAM 122.607 1.03 -11R NAA CAN HAN 118.683 0.63 -11R CAM CAN HAN 118.710 0.84 -11R CAL CAM CAN 122.133 0.33 -11R CAL CAM HAM 118.391 0.39 -11R CAN CAM HAM 119.476 0.99 -11R NAD RU NAA 90.000 3.00 -11R NAD RU NCL 90.000 3.00 -11R NAD RU NCA 90.000 3.00 -11R NAD RU NBL 180.000 3.00 -11R NAD RU NBA 90.000 3.00 -11R NAA RU NCL 180.000 3.00 -11R NAA RU NCA 90.000 3.00 -11R NAA RU NBL 90.000 3.00 -11R NAA RU NBA 90.000 3.00 -11R NCL RU NCA 90.000 3.00 -11R NCL RU NBL 90.000 3.00 -11R NCL RU NBA 90.000 3.00 -11R NCA RU NBL 90.000 3.00 -11R NCA RU NBA 180.000 3.00 -11R NBL RU NBA 90.000 3.00 -11R RU NCL CCK 120.906 3.00 -11R RU NCL CCG 119.783 1.86 -11R CCK NCL CCG 119.311 3.00 -11R NCL CCK CCJ 122.217 2.40 -11R NCL CCK HCK 118.063 0.94 -11R CCJ CCK HCK 119.720 1.21 -11R CCK CCJ CCI 119.076 1.12 -11R CCK CCJ HCJ 120.281 1.14 -11R CCI CCJ HCJ 120.653 1.02 -11R CCJ CCI CCH 120.466 1.19 -11R CCJ CCI HCI 120.301 0.98 -11R CCH CCI HCI 119.233 0.27 -11R NCL CCG CCH 112.410 2.12 -11R NCL CCG CCF 104.683 3.00 -11R NCL CCG HCG 110.311 1.43 -11R CCH CCG CCF 113.829 3.00 -11R CCH CCG HCG 110.016 2.20 -11R CCF CCG HCG 111.455 1.74 -11R CCI CCH CCG 120.563 2.18 -11R CCI CCH HCH 120.361 1.04 -11R CCG CCH HCH 119.076 1.86 -11R CCG CCF CCE 113.829 3.00 -11R CCG CCF NCA 104.683 3.00 -11R CCG CCF HCF 111.455 1.74 -11R CCE CCF NCA 112.410 2.12 -11R CCE CCF HCF 110.016 2.20 -11R NCA CCF HCF 110.311 1.43 -11R CCF CCE CCD 120.563 2.18 -11R CCF CCE HCE 119.076 1.86 -11R CCD CCE HCE 120.361 1.04 -11R CCE CCD CCC 120.466 1.19 -11R CCE CCD HCD 119.233 0.27 -11R CCC CCD HCD 120.301 0.98 -11R CCD CCC CCB 119.076 1.12 -11R CCD CCC HCC 120.653 1.02 -11R CCB CCC HCC 120.281 1.14 -11R CCC CCB NCA 122.217 2.40 -11R CCC CCB HCB 119.720 1.21 -11R NCA CCB HCB 118.063 0.94 -11R RU NCA CCF 119.783 1.86 -11R RU NCA CCB 120.906 3.00 -11R CCF NCA CCB 119.311 3.00 -11R RU NBL CBK 120.906 3.00 -11R RU NBL CBG 119.783 1.86 -11R CBK NBL CBG 119.311 3.00 -11R NBL CBK CBJ 122.217 2.40 -11R NBL CBK HBK 118.063 0.94 -11R CBJ CBK HBK 119.720 1.21 -11R CBK CBJ CBI 119.076 1.12 -11R CBK CBJ HBJ 120.281 1.14 -11R CBI CBJ HBJ 120.653 1.02 -11R CBJ CBI CBH 120.466 1.19 -11R CBJ CBI HBI 120.301 0.98 -11R CBH CBI HBI 119.233 0.27 -11R NBL CBG CBH 112.410 2.12 -11R NBL CBG CBF 104.683 3.00 -11R NBL CBG HBG 110.311 1.43 -11R CBH CBG CBF 113.829 3.00 -11R CBH CBG HBG 110.016 2.20 -11R CBF CBG HBG 111.455 1.74 -11R CBI CBH CBG 120.563 2.18 -11R CBI CBH HBH 120.361 1.04 -11R CBG CBH HBH 119.076 1.86 -11R CBG CBF CBE 113.829 3.00 -11R CBG CBF NBA 104.683 3.00 -11R CBG CBF HBF 111.455 1.74 -11R CBE CBF NBA 112.410 2.12 -11R CBE CBF HBF 110.016 2.20 -11R NBA CBF HBF 110.311 1.43 -11R CBF CBE CBD 120.563 2.18 -11R CBF CBE HBE 119.076 1.86 -11R CBD CBE HBE 120.361 1.04 -11R CBE CBD CBC 120.466 1.19 -11R CBE CBD HBD 119.233 0.27 -11R CBC CBD HBD 120.301 0.98 -11R CBD CBC CBB 119.076 1.12 -11R CBD CBC HBC 120.653 1.02 -11R CBB CBC HBC 120.281 1.14 -11R CBC CBB NBA 122.217 2.40 -11R CBC CBB HBB 119.720 1.21 -11R NBA CBB HBB 118.063 0.94 -11R RU NBA CBF 119.783 1.86 -11R RU NBA CBB 120.906 3.00 -11R CBF NBA CBB 119.311 3.00 +11R NNG CM2 HM23 109.603 1.50 +11R NNG CM2 HM22 109.603 1.50 +11R NNG CM2 HM21 109.603 1.50 +11R HM23 CM2 HM22 109.349 2.63 +11R HM23 CM2 HM21 109.349 2.63 +11R HM22 CM2 HM21 109.349 2.63 +11R CM2 NNG CM1 117.772 3.00 +11R CM2 NNG CNE 121.114 1.50 +11R CM1 NNG CNE 121.114 1.50 +11R NNG CM1 HM13 109.603 1.50 +11R NNG CM1 HM12 109.603 1.50 +11R NNG CM1 HM11 109.603 1.50 +11R HM13 CM1 HM12 109.349 2.63 +11R HM13 CM1 HM11 109.349 2.63 +11R HM12 CM1 HM11 109.349 2.63 +11R NNG CNE CNF 120.863 1.50 +11R NNG CNE CND 121.345 1.50 +11R CNF CNE CND 117.792 1.50 +11R CNE CNF CNA 120.025 1.50 +11R CNE CNF HNF 119.499 1.50 +11R CNA CNF HNF 120.476 1.50 +11R CNF CNA CNB 120.701 1.50 +11R CNF CNA OL5 118.898 3.00 +11R CNB CNA OL5 120.402 3.00 +11R CNA CNB CNC 119.561 1.50 +11R CNA CNB HNB 120.159 1.50 +11R CNC CNB HNB 120.280 1.50 +11R CNB CNC CND 121.431 1.50 +11R CNB CNC HNC 119.241 1.50 +11R CND CNC HNC 119.328 1.50 +11R CNE CND CNC 120.490 1.50 +11R CNE CND HND 119.529 1.50 +11R CNC CND HND 119.981 1.50 +11R CNA OL5 CX6 118.039 1.50 +11R OL5 CX6 CX5 108.096 3.00 +11R OL5 CX6 HX61 109.949 1.50 +11R OL5 CX6 HX62 109.949 1.50 +11R CX5 CX6 HX61 110.112 1.50 +11R CX5 CX6 HX62 110.112 1.50 +11R HX61 CX6 HX62 108.429 1.50 +11R CX6 CX5 CX4 113.160 3.00 +11R CX6 CX5 HX51 108.920 1.50 +11R CX6 CX5 HX52 108.920 1.50 +11R CX4 CX5 HX51 108.918 1.50 +11R CX4 CX5 HX52 108.918 1.50 +11R HX51 CX5 HX52 107.780 1.50 +11R CX5 CX4 CX3 113.373 3.00 +11R CX5 CX4 HX41 108.850 1.50 +11R CX5 CX4 HX42 108.850 1.50 +11R CX3 CX4 HX41 108.648 1.50 +11R CX3 CX4 HX42 108.648 1.50 +11R HX41 CX4 HX42 107.566 1.82 +11R CX4 CX3 CX2 114.444 3.00 +11R CX4 CX3 HX31 108.648 1.50 +11R CX4 CX3 HX32 108.648 1.50 +11R CX2 CX3 HX31 108.648 1.50 +11R CX2 CX3 HX32 108.648 1.50 +11R HX31 CX3 HX32 107.566 1.82 +11R CX3 CX2 CL6 114.444 3.00 +11R CX3 CX2 HX21 108.648 1.50 +11R CX3 CX2 HX22 108.648 1.50 +11R CL6 CX2 HX21 108.648 1.50 +11R CL6 CX2 HX22 108.648 1.50 +11R HX21 CX2 HX22 107.566 1.82 +11R CX2 CL6 CL5 114.444 3.00 +11R CX2 CL6 HL61 108.648 1.50 +11R CX2 CL6 HL62 108.648 1.50 +11R CL5 CL6 HL61 108.648 1.50 +11R CL5 CL6 HL62 108.648 1.50 +11R HL61 CL6 HL62 107.566 1.82 +11R CL6 CL5 CL4 114.444 3.00 +11R CL6 CL5 HL51 108.648 1.50 +11R CL6 CL5 HL52 108.648 1.50 +11R CL4 CL5 HL51 108.648 1.50 +11R CL4 CL5 HL52 108.648 1.50 +11R HL51 CL5 HL52 107.566 1.82 +11R CL5 CL4 CL3 114.444 3.00 +11R CL5 CL4 HL41 108.648 1.50 +11R CL5 CL4 HL42 108.648 1.50 +11R CL3 CL4 HL41 108.648 1.50 +11R CL3 CL4 HL42 108.648 1.50 +11R HL41 CL4 HL42 107.566 1.82 +11R CL4 CL3 CL2 115.267 3.00 +11R CL4 CL3 HL31 108.648 1.50 +11R CL4 CL3 HL32 108.648 1.50 +11R CL2 CL3 HL31 108.457 1.50 +11R CL2 CL3 HL32 108.457 1.50 +11R HL31 CL3 HL32 107.566 1.82 +11R CL3 CL2 CL1 113.475 3.00 +11R CL3 CL2 HL21 108.552 1.50 +11R CL3 CL2 HL22 108.552 1.50 +11R CL1 CL2 HL21 108.784 1.50 +11R CL1 CL2 HL22 108.784 1.50 +11R HL21 CL2 HL22 107.600 1.65 +11R CL2 CL1 CAL 114.694 1.50 +11R CL2 CL1 HL11 108.003 1.50 +11R CL2 CL1 HL12 108.003 1.50 +11R CAL CL1 HL11 108.644 1.50 +11R CAL CL1 HL12 108.644 1.50 +11R HL11 CL1 HL12 108.061 1.50 +11R CL1 CAL CAK 117.022 2.95 +11R CL1 CAL CAM 121.854 1.50 +11R CAK CAL CAM 121.124 3.00 +11R CAL CAK CAJ 109.143 3.00 +11R CAL CAK CAB 111.218 3.00 +11R CAL CAK HAK 107.560 3.00 +11R CAJ CAK CAB 111.218 3.00 +11R CAJ CAK HAK 109.846 3.00 +11R CAB CAK HAK 108.125 2.86 +11R CAK CAJ CAI 121.406 1.50 +11R CAK CAJ HAJ 119.031 1.50 +11R CAI CAJ HAJ 119.563 2.54 +11R CAK CAB CAC 119.444 3.00 +11R CAK CAB NAA 123.177 3.00 +11R CAC CAB NAA 117.380 3.00 +11R CAB CAC CAH 120.401 3.00 +11R CAB CAC NAD 118.620 3.00 +11R CAH CAC NAD 120.979 2.97 +11R CAC CAH CAI 118.276 3.00 +11R CAC CAH CAG 119.643 3.00 +11R CAI CAH CAG 122.081 2.91 +11R CAJ CAI CAH 121.217 3.00 +11R CAJ CAI HAI 118.772 1.50 +11R CAH CAI HAI 120.011 2.06 +11R CAH CAG CAF 119.231 1.50 +11R CAH CAG HAG 119.816 3.00 +11R CAF CAG HAG 120.953 1.50 +11R CAG CAF CAE 119.904 3.00 +11R CAG CAF HAF 120.248 1.50 +11R CAE CAF HAF 119.848 1.50 +11R CAF CAE NAD 121.165 3.00 +11R CAF CAE HAE 119.334 1.50 +11R NAD CAE HAE 119.501 2.72 +11R CAC NAD CAE 119.078 3.00 +11R CAB NAA CAN 119.942 3.00 +11R NAA CAN CAM 113.561 3.00 +11R NAA CAN HAN 108.660 1.50 +11R NAA CAN HAN1 108.660 1.50 +11R CAM CAN HAN 109.080 1.50 +11R CAM CAN HAN1 109.080 1.50 +11R HAN CAN HAN1 107.808 3.00 +11R CAL CAM CAN 121.908 3.00 +11R CAL CAM HAM 118.234 1.50 +11R CAN CAM HAM 119.858 1.80 +11R CCK NCL CCG 111.133 2.52 +11R NCL CCK CCJ 109.396 1.50 +11R NCL CCK HCK 108.644 3.00 +11R NCL CCK HCK1 108.644 3.00 +11R CCJ CCK HCK 109.822 1.50 +11R CCJ CCK HCK1 109.822 1.50 +11R HCK CCK HCK1 108.110 1.50 +11R CCK CCJ CCI 110.905 3.00 +11R CCK CCJ HCJ 109.796 1.50 +11R CCK CCJ HCJ1 109.796 1.50 +11R CCI CCJ HCJ 109.138 2.11 +11R CCI CCJ HCJ1 109.138 2.11 +11R HCJ CCJ HCJ1 107.785 1.50 +11R CCJ CCI CCH 122.775 3.00 +11R CCJ CCI HCI 118.914 1.50 +11R CCH CCI HCI 118.311 3.00 +11R NCL CCG CCH 113.561 3.00 +11R NCL CCG CCF 109.378 3.00 +11R NCL CCG HCG 108.335 2.43 +11R CCH CCG CCF 111.831 3.00 +11R CCH CCG HCG 108.545 2.95 +11R CCF CCG HCG 108.654 1.87 +11R CCI CCH CCG 122.933 2.58 +11R CCI CCH HCH 118.761 3.00 +11R CCG CCH HCH 118.306 2.82 +11R CCG CCF CCE 112.583 3.00 +11R CCG CCF NCA 109.378 3.00 +11R CCG CCF HCF 109.196 1.50 +11R CCE CCF NCA 111.943 3.00 +11R CCE CCF HCF 108.939 1.69 +11R NCA CCF HCF 108.335 2.43 +11R CCF CCE CCD 111.291 3.00 +11R CCF CCE HCE 109.153 1.50 +11R CCF CCE HCE1 109.153 1.50 +11R CCD CCE HCE 109.626 1.50 +11R CCD CCE HCE1 109.626 1.50 +11R HCE CCE HCE1 108.240 1.50 +11R CCE CCD CCC 111.225 1.74 +11R CCE CCD HCD 109.323 1.50 +11R CCE CCD HCD1 109.323 1.50 +11R CCC CCD HCD 109.593 1.50 +11R CCC CCD HCD1 109.593 1.50 +11R HCD CCD HCD1 108.037 1.50 +11R CCD CCC CCB 110.773 2.04 +11R CCD CCC HCC 109.441 1.50 +11R CCD CCC HCC1 109.441 1.50 +11R CCB CCC HCC 108.527 1.50 +11R CCB CCC HCC1 108.527 1.50 +11R HCC CCC HCC1 107.996 1.76 +11R CCC CCB NCA 111.177 1.81 +11R CCC CCB HCB 109.642 1.50 +11R CCC CCB HCB1 109.642 1.50 +11R NCA CCB HCB 108.644 3.00 +11R NCA CCB HCB1 108.644 3.00 +11R HCB CCB HCB1 108.110 1.50 +11R CCF NCA CCB 111.133 2.52 +11R CBK NBL CBG 111.133 2.52 +11R NBL CBK CBJ 111.177 1.81 +11R NBL CBK HBK 108.644 3.00 +11R NBL CBK HBK1 108.644 3.00 +11R CBJ CBK HBK 109.642 1.50 +11R CBJ CBK HBK1 109.642 1.50 +11R HBK CBK HBK1 108.110 1.50 +11R CBK CBJ CBI 110.773 2.04 +11R CBK CBJ HBJ 108.527 1.50 +11R CBK CBJ HBJ1 108.527 1.50 +11R CBI CBJ HBJ 109.441 1.50 +11R CBI CBJ HBJ1 109.441 1.50 +11R HBJ CBJ HBJ1 107.996 1.76 +11R CBJ CBI CBH 111.225 1.74 +11R CBJ CBI HBI 109.593 1.50 +11R CBJ CBI HBI1 109.593 1.50 +11R CBH CBI HBI 109.323 1.50 +11R CBH CBI HBI1 109.323 1.50 +11R HBI CBI HBI1 108.037 1.50 +11R NBL CBG CBH 111.943 3.00 +11R NBL CBG CBF 109.378 3.00 +11R NBL CBG HBG 108.335 2.43 +11R CBH CBG CBF 112.583 3.00 +11R CBH CBG HBG 108.939 1.69 +11R CBF CBG HBG 109.106 1.60 +11R CBI CBH CBG 111.291 3.00 +11R CBI CBH HBH 109.626 1.50 +11R CBI CBH HBH1 109.626 1.50 +11R CBG CBH HBH 109.153 1.50 +11R CBG CBH HBH1 109.153 1.50 +11R HBH CBH HBH1 108.240 1.50 +11R CBG CBF CBE 112.583 3.00 +11R CBG CBF NBA 109.378 3.00 +11R CBG CBF HBF 109.106 1.60 +11R CBE CBF NBA 111.943 3.00 +11R CBE CBF HBF 108.939 1.69 +11R NBA CBF HBF 108.335 2.43 +11R CBF CBE CBD 111.291 3.00 +11R CBF CBE HBE 109.153 1.50 +11R CBF CBE HBE1 109.153 1.50 +11R CBD CBE HBE 109.626 1.50 +11R CBD CBE HBE1 109.626 1.50 +11R HBE CBE HBE1 108.240 1.50 +11R CBE CBD CBC 111.225 1.74 +11R CBE CBD HBD 109.323 1.50 +11R CBE CBD HBD1 109.323 1.50 +11R CBC CBD HBD 109.593 1.50 +11R CBC CBD HBD1 109.593 1.50 +11R HBD CBD HBD1 108.037 1.50 +11R CBD CBC CBB 110.773 2.04 +11R CBD CBC HBC 109.441 1.50 +11R CBD CBC HBC1 109.441 1.50 +11R CBB CBC HBC 108.527 1.50 +11R CBB CBC HBC1 108.527 1.50 +11R HBC CBC HBC1 107.996 1.76 +11R CBC CBB NBA 111.177 1.81 +11R CBC CBB HBB 109.642 1.50 +11R CBC CBB HBB1 109.642 1.50 +11R NBA CBB HBB 108.644 3.00 +11R NBA CBB HBB1 108.644 3.00 +11R HBB CBB HBB1 108.110 1.50 +11R CBF NBA CBB 111.133 2.52 +11R NCL RU NCA 90.003 2.689 +11R NCL RU NBL 90.003 2.689 +11R NCL RU NAD 90.003 2.689 +11R NCL RU NAA 180.0 3.121 +11R NCL RU NBA 90.003 2.689 +11R NCA RU NBL 90.003 2.689 +11R NCA RU NAD 90.003 2.689 +11R NCA RU NAA 90.003 2.689 +11R NCA RU NBA 180.0 3.121 +11R NBL RU NAD 180.0 3.121 +11R NBL RU NAA 90.003 2.689 +11R NBL RU NBA 90.003 2.689 +11R NAD RU NAA 90.003 2.689 +11R NAD RU NBA 90.003 2.689 +11R NAA RU NBA 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -542,367 +747,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -11R sp2_sp3_1 CAI CAJ CAK CAB 0.000 10.00 6 -11R sp2_sp3_2 CAI CAJ CAK HAK 120.000 10.00 6 -11R sp2_sp3_3 CAI CAJ CAK CAL -120.000 10.00 6 -11R sp2_sp3_4 HAJ CAJ CAK CAB 180.000 10.00 6 -11R sp2_sp3_5 HAJ CAJ CAK HAK -60.000 10.00 6 -11R sp2_sp3_6 HAJ CAJ CAK CAL 60.000 10.00 6 -11R sp2_sp2_1 CAH CAI CAJ CAK 0.000 5.00 2 -11R sp2_sp2_2 CAH CAI CAJ HAJ 180.000 5.00 2 -11R sp2_sp2_3 HAI CAI CAJ CAK 180.000 5.00 2 -11R sp2_sp2_4 HAI CAI CAJ HAJ 0.000 5.00 2 -11R sp2_sp2_5 CAC CAH CAI CAJ 0.000 5.00 2 -11R sp2_sp2_6 CAC CAH CAI HAI 180.000 5.00 2 -11R sp2_sp2_7 CAG CAH CAI CAJ 180.000 5.00 2 -11R sp2_sp2_8 CAG CAH CAI HAI 0.000 5.00 2 -11R P_sp2_sp2_1 CAB CAC CAH CAI 0.000 10.00 2 -11R P_sp2_sp2_2 CAB CAC CAH CAG 180.000 10.00 2 -11R P_sp2_sp2_3 NAD CAC CAH CAI 180.000 10.00 2 -11R P_sp2_sp2_4 NAD CAC CAH CAG 0.000 10.00 2 -11R sp2_sp2_9 CAK CAB CAC CAH 0.000 5.00 2 -11R sp2_sp2_10 CAK CAB CAC NAD 180.000 5.00 2 -11R sp2_sp2_11 NAA CAB CAC CAH 180.000 5.00 2 -11R sp2_sp2_12 NAA CAB CAC NAD 0.000 5.00 2 -11R sp2_sp2_13 CAK CAB CAC CAH 0.000 5.00 2 -11R sp2_sp2_14 CAK CAB CAC NAD 180.000 5.00 2 -11R sp2_sp2_15 NAA CAB CAC CAH 180.000 5.00 2 -11R sp2_sp2_16 NAA CAB CAC NAD 0.000 5.00 2 -11R sp2_sp2_17 CAB CAC NAD RU 0.000 5.00 2 -11R P_sp2_sp2_5 CAB CAC NAD CAE 180.000 10.00 2 -11R sp2_sp2_18 CAH CAC NAD RU 180.000 5.00 2 -11R P_sp2_sp2_6 CAH CAC NAD CAE 0.000 10.00 2 -11R other_tor_1 NAA RU NAD CAC 0.000 10.00 1 -11R other_tor_2 NAA RU NAD CAE 180.000 10.00 1 -11R other_tor_3 NAD RU NAA CAB 0.000 10.00 1 -11R other_tor_4 NAD RU NAA CAN 180.000 10.00 1 -11R sp2_sp3_7 CAM CAL CAK CAB 0.000 10.00 6 -11R sp2_sp3_8 CAM CAL CAK HAK 120.000 10.00 6 -11R sp2_sp3_9 CAM CAL CAK CAJ -120.000 10.00 6 -11R sp2_sp3_10 CL1 CAL CAK CAB 180.000 10.00 6 -11R sp2_sp3_11 CL1 CAL CAK HAK -60.000 10.00 6 -11R sp2_sp3_12 CL1 CAL CAK CAJ 60.000 10.00 6 -11R sp2_sp3_13 CAC CAB CAK CAJ 0.000 10.00 6 -11R sp2_sp3_14 CAC CAB CAK HAK 120.000 10.00 6 -11R sp2_sp3_15 CAC CAB CAK CAL -120.000 10.00 6 -11R sp2_sp3_16 NAA CAB CAK CAJ 180.000 10.00 6 -11R sp2_sp3_17 NAA CAB CAK HAK -60.000 10.00 6 -11R sp2_sp3_18 NAA CAB CAK CAL 60.000 10.00 6 -11R sp2_sp2_19 CAK CAB NAA CAN 0.000 5.00 2 -11R sp2_sp2_20 CAK CAB NAA RU 180.000 5.00 2 -11R sp2_sp2_21 CAC CAB NAA CAN 180.000 5.00 2 -11R sp2_sp2_22 CAC CAB NAA RU 0.000 5.00 2 -11R sp2_sp2_23 CAM CAN NAA CAB 0.000 5.00 2 -11R sp2_sp2_24 CAM CAN NAA RU 180.000 5.00 2 -11R sp2_sp2_25 HAN CAN NAA CAB 180.000 5.00 2 -11R sp2_sp2_26 HAN CAN NAA RU 0.000 5.00 2 -11R sp2_sp2_27 CAL CAM CAN NAA 0.000 5.00 2 -11R sp2_sp2_28 CAL CAM CAN HAN 180.000 5.00 2 -11R sp2_sp2_29 HAM CAM CAN NAA 180.000 5.00 2 -11R sp2_sp2_30 HAM CAM CAN HAN 0.000 5.00 2 -11R P_sp2_sp2_7 CAB CAC CAH CAI 0.000 10.00 2 -11R P_sp2_sp2_8 CAB CAC CAH CAG 180.000 10.00 2 -11R P_sp2_sp2_9 NAD CAC CAH CAI 180.000 10.00 2 -11R P_sp2_sp2_10 NAD CAC CAH CAG 0.000 10.00 2 -11R P_sp2_sp2_11 CAF CAG CAH CAC 0.000 10.00 2 -11R P_sp2_sp2_12 CAF CAG CAH CAI 180.000 10.00 2 -11R P_sp2_sp2_13 HAG CAG CAH CAC 180.000 10.00 2 -11R P_sp2_sp2_14 HAG CAG CAH CAI 0.000 10.00 2 -11R P_sp2_sp2_15 CAE CAF CAG CAH 0.000 10.00 2 -11R P_sp2_sp2_16 CAE CAF CAG HAG 180.000 10.00 2 -11R P_sp2_sp2_17 HAF CAF CAG CAH 180.000 10.00 2 -11R P_sp2_sp2_18 HAF CAF CAG HAG 0.000 10.00 2 -11R P_sp2_sp2_19 NAD CAE CAF CAG 0.000 10.00 2 -11R P_sp2_sp2_20 NAD CAE CAF HAF 180.000 10.00 2 -11R P_sp2_sp2_21 HAE CAE CAF CAG 180.000 10.00 2 -11R P_sp2_sp2_22 HAE CAE CAF HAF 0.000 10.00 2 -11R P_sp2_sp2_23 CAF CAE NAD CAC 0.000 10.00 2 -11R sp2_sp2_31 CAF CAE NAD RU 180.000 5.00 2 -11R P_sp2_sp2_24 HAE CAE NAD CAC 180.000 10.00 2 -11R sp2_sp2_32 HAE CAE NAD RU 0.000 5.00 2 -11R sp2_sp3_19 CBD CBE CBF NBA 0.000 10.00 6 -11R sp2_sp3_20 CBD CBE CBF HBF 120.000 10.00 6 -11R sp2_sp3_21 CBD CBE CBF CBG -120.000 10.00 6 -11R sp2_sp3_22 HBE CBE CBF NBA 180.000 10.00 6 -11R sp2_sp3_23 HBE CBE CBF HBF -60.000 10.00 6 -11R sp2_sp3_24 HBE CBE CBF CBG 60.000 10.00 6 -11R sp2_sp2_33 CBC CBD CBE CBF 0.000 5.00 2 -11R sp2_sp2_34 CBC CBD CBE HBE 180.000 5.00 2 -11R sp2_sp2_35 HBD CBD CBE CBF 180.000 5.00 2 -11R sp2_sp2_36 HBD CBD CBE HBE 0.000 5.00 2 -11R sp2_sp2_37 CBB CBC CBD CBE 0.000 5.00 2 -11R sp2_sp2_38 CBB CBC CBD HBD 180.000 5.00 2 -11R sp2_sp2_39 HBC CBC CBD CBE 180.000 5.00 2 -11R sp2_sp2_40 HBC CBC CBD HBD 0.000 5.00 2 -11R sp2_sp2_41 NBA CBB CBC CBD 0.000 5.00 2 -11R sp2_sp2_42 NBA CBB CBC HBC 180.000 5.00 2 -11R sp2_sp2_43 HBB CBB CBC CBD 180.000 5.00 2 -11R sp2_sp2_44 HBB CBB CBC HBC 0.000 5.00 2 -11R sp2_sp2_45 CBC CBB NBA CBF 0.000 5.00 2 -11R sp2_sp2_46 CBC CBB NBA RU 180.000 5.00 2 -11R sp2_sp2_47 HBB CBB NBA CBF 180.000 5.00 2 -11R sp2_sp2_48 HBB CBB NBA RU 0.000 5.00 2 -11R other_tor_5 NAD RU NBL CBK 90.000 10.00 1 -11R other_tor_6 NAD RU NBL CBG -90.000 10.00 1 -11R sp2_sp3_25 RU NBL CBG CBF 0.000 10.00 6 -11R sp2_sp3_26 RU NBL CBG HBG 120.000 10.00 6 -11R sp2_sp3_27 RU NBL CBG CBH -120.000 10.00 6 -11R sp2_sp3_28 CBK NBL CBG CBF 180.000 10.00 6 -11R sp2_sp3_29 CBK NBL CBG HBG -60.000 10.00 6 -11R sp2_sp3_30 CBK NBL CBG CBH 60.000 10.00 6 -11R sp3_sp3_1 NBA CBF CBG NBL 60.000 10.00 3 -11R sp3_sp3_2 NBA CBF CBG CBH 180.000 10.00 3 -11R sp3_sp3_3 NBA CBF CBG HBG -60.000 10.00 3 -11R sp3_sp3_4 CBE CBF CBG NBL -60.000 10.00 3 -11R sp3_sp3_5 CBE CBF CBG CBH 60.000 10.00 3 -11R sp3_sp3_6 CBE CBF CBG HBG 180.000 10.00 3 -11R sp3_sp3_7 HBF CBF CBG NBL 180.000 10.00 3 -11R sp3_sp3_8 HBF CBF CBG CBH -60.000 10.00 3 -11R sp3_sp3_9 HBF CBF CBG HBG 60.000 10.00 3 -11R sp2_sp3_31 RU NBA CBF CBG 0.000 10.00 6 -11R sp2_sp3_32 RU NBA CBF HBF 120.000 10.00 6 -11R sp2_sp3_33 RU NBA CBF CBE -120.000 10.00 6 -11R sp2_sp3_34 CBB NBA CBF CBG 180.000 10.00 6 -11R sp2_sp3_35 CBB NBA CBF HBF -60.000 10.00 6 -11R sp2_sp3_36 CBB NBA CBF CBE 60.000 10.00 6 -11R sp2_sp2_49 CBJ CBK NBL CBG 0.000 5.00 2 -11R sp2_sp2_50 CBJ CBK NBL RU 180.000 5.00 2 -11R sp2_sp2_51 HBK CBK NBL CBG 180.000 5.00 2 -11R sp2_sp2_52 HBK CBK NBL RU 0.000 5.00 2 -11R sp2_sp2_53 CBI CBJ CBK NBL 0.000 5.00 2 -11R sp2_sp2_54 CBI CBJ CBK HBK 180.000 5.00 2 -11R sp2_sp2_55 HBJ CBJ CBK NBL 180.000 5.00 2 -11R sp2_sp2_56 HBJ CBJ CBK HBK 0.000 5.00 2 -11R sp2_sp2_57 CBH CBI CBJ CBK 0.000 5.00 2 -11R sp2_sp2_58 CBH CBI CBJ HBJ 180.000 5.00 2 -11R sp2_sp2_59 HBI CBI CBJ CBK 180.000 5.00 2 -11R sp2_sp2_60 HBI CBI CBJ HBJ 0.000 5.00 2 -11R sp2_sp2_61 CBG CBH CBI CBJ 0.000 5.00 2 -11R sp2_sp2_62 CBG CBH CBI HBI 180.000 5.00 2 -11R sp2_sp2_63 HBH CBH CBI CBJ 180.000 5.00 2 -11R sp2_sp2_64 HBH CBH CBI HBI 0.000 5.00 2 -11R sp2_sp3_37 CBI CBH CBG NBL 0.000 10.00 6 -11R sp2_sp3_38 CBI CBH CBG HBG 120.000 10.00 6 -11R sp2_sp3_39 CBI CBH CBG CBF -120.000 10.00 6 -11R sp2_sp3_40 HBH CBH CBG NBL 180.000 10.00 6 -11R sp2_sp3_41 HBH CBH CBG HBG -60.000 10.00 6 -11R sp2_sp3_42 HBH CBH CBG CBF 60.000 10.00 6 -11R sp2_sp3_43 CCD CCE CCF NCA 0.000 10.00 6 -11R sp2_sp3_44 CCD CCE CCF HCF 120.000 10.00 6 -11R sp2_sp3_45 CCD CCE CCF CCG -120.000 10.00 6 -11R sp2_sp3_46 HCE CCE CCF NCA 180.000 10.00 6 -11R sp2_sp3_47 HCE CCE CCF HCF -60.000 10.00 6 -11R sp2_sp3_48 HCE CCE CCF CCG 60.000 10.00 6 -11R sp2_sp2_65 CCC CCD CCE CCF 0.000 5.00 2 -11R sp2_sp2_66 CCC CCD CCE HCE 180.000 5.00 2 -11R sp2_sp2_67 HCD CCD CCE CCF 180.000 5.00 2 -11R sp2_sp2_68 HCD CCD CCE HCE 0.000 5.00 2 -11R sp2_sp2_69 CCB CCC CCD CCE 0.000 5.00 2 -11R sp2_sp2_70 CCB CCC CCD HCD 180.000 5.00 2 -11R sp2_sp2_71 HCC CCC CCD CCE 180.000 5.00 2 -11R sp2_sp2_72 HCC CCC CCD HCD 0.000 5.00 2 -11R sp2_sp2_73 NCA CCB CCC CCD 0.000 5.00 2 -11R sp2_sp2_74 NCA CCB CCC HCC 180.000 5.00 2 -11R sp2_sp2_75 HCB CCB CCC CCD 180.000 5.00 2 -11R sp2_sp2_76 HCB CCB CCC HCC 0.000 5.00 2 -11R sp2_sp2_77 CCC CCB NCA CCF 0.000 5.00 2 -11R sp2_sp2_78 CCC CCB NCA RU 180.000 5.00 2 -11R sp2_sp2_79 HCB CCB NCA CCF 180.000 5.00 2 -11R sp2_sp2_80 HCB CCB NCA RU 0.000 5.00 2 -11R other_tor_7 NAD RU NCL CCK 90.000 10.00 1 -11R other_tor_8 NAD RU NCL CCG -90.000 10.00 1 -11R sp2_sp3_49 RU NCL CCG CCF 0.000 10.00 6 -11R sp2_sp3_50 RU NCL CCG HCG 120.000 10.00 6 -11R sp2_sp3_51 RU NCL CCG CCH -120.000 10.00 6 -11R sp2_sp3_52 CCK NCL CCG CCF 180.000 10.00 6 -11R sp2_sp3_53 CCK NCL CCG HCG -60.000 10.00 6 -11R sp2_sp3_54 CCK NCL CCG CCH 60.000 10.00 6 -11R sp3_sp3_10 NCA CCF CCG NCL 60.000 10.00 3 -11R sp3_sp3_11 NCA CCF CCG CCH 180.000 10.00 3 -11R sp3_sp3_12 NCA CCF CCG HCG -60.000 10.00 3 -11R sp3_sp3_13 CCE CCF CCG NCL -60.000 10.00 3 -11R sp3_sp3_14 CCE CCF CCG CCH 60.000 10.00 3 -11R sp3_sp3_15 CCE CCF CCG HCG 180.000 10.00 3 -11R sp3_sp3_16 HCF CCF CCG NCL 180.000 10.00 3 -11R sp3_sp3_17 HCF CCF CCG CCH -60.000 10.00 3 -11R sp3_sp3_18 HCF CCF CCG HCG 60.000 10.00 3 -11R sp2_sp3_55 RU NCA CCF CCG 0.000 10.00 6 -11R sp2_sp3_56 RU NCA CCF HCF 120.000 10.00 6 -11R sp2_sp3_57 RU NCA CCF CCE -120.000 10.00 6 -11R sp2_sp3_58 CCB NCA CCF CCG 180.000 10.00 6 -11R sp2_sp3_59 CCB NCA CCF HCF -60.000 10.00 6 -11R sp2_sp3_60 CCB NCA CCF CCE 60.000 10.00 6 -11R sp2_sp2_81 CCJ CCK NCL CCG 0.000 5.00 2 -11R sp2_sp2_82 CCJ CCK NCL RU 180.000 5.00 2 -11R sp2_sp2_83 HCK CCK NCL CCG 180.000 5.00 2 -11R sp2_sp2_84 HCK CCK NCL RU 0.000 5.00 2 -11R sp2_sp2_85 CCI CCJ CCK NCL 0.000 5.00 2 -11R sp2_sp2_86 CCI CCJ CCK HCK 180.000 5.00 2 -11R sp2_sp2_87 HCJ CCJ CCK NCL 180.000 5.00 2 -11R sp2_sp2_88 HCJ CCJ CCK HCK 0.000 5.00 2 -11R sp2_sp2_89 CCH CCI CCJ CCK 0.000 5.00 2 -11R sp2_sp2_90 CCH CCI CCJ HCJ 180.000 5.00 2 -11R sp2_sp2_91 HCI CCI CCJ CCK 180.000 5.00 2 -11R sp2_sp2_92 HCI CCI CCJ HCJ 0.000 5.00 2 -11R sp2_sp2_93 CCG CCH CCI CCJ 0.000 5.00 2 -11R sp2_sp2_94 CCG CCH CCI HCI 180.000 5.00 2 -11R sp2_sp2_95 HCH CCH CCI CCJ 180.000 5.00 2 -11R sp2_sp2_96 HCH CCH CCI HCI 0.000 5.00 2 -11R sp2_sp3_61 CCI CCH CCG NCL 0.000 10.00 6 -11R sp2_sp3_62 CCI CCH CCG HCG 120.000 10.00 6 -11R sp2_sp3_63 CCI CCH CCG CCF -120.000 10.00 6 -11R sp2_sp3_64 HCH CCH CCG NCL 180.000 10.00 6 -11R sp2_sp3_65 HCH CCH CCG HCG -60.000 10.00 6 -11R sp2_sp3_66 HCH CCH CCG CCF 60.000 10.00 6 -11R P_sp2_sp2_25 CND CNE CNF CNA 0.000 10.00 2 -11R P_sp2_sp2_26 CND CNE CNF HNF 180.000 10.00 2 -11R P_sp2_sp2_27 NNG CNE CNF CNA 180.000 10.00 2 -11R P_sp2_sp2_28 NNG CNE CNF HNF 0.000 10.00 2 -11R P_sp2_sp2_29 CNB CNA CNF CNE 0.000 10.00 2 -11R P_sp2_sp2_30 CNB CNA CNF HNF 180.000 10.00 2 -11R P_sp2_sp2_31 OL5 CNA CNF CNE 180.000 10.00 2 -11R P_sp2_sp2_32 OL5 CNA CNF HNF 0.000 10.00 2 -11R P_sp2_sp2_33 CNF CNA CNB CNC 0.000 10.00 2 -11R P_sp2_sp2_34 CNF CNA CNB HNB 180.000 10.00 2 -11R P_sp2_sp2_35 OL5 CNA CNB CNC 180.000 10.00 2 -11R P_sp2_sp2_36 OL5 CNA CNB HNB 0.000 10.00 2 -11R P_sp2_sp2_37 CNA CNB CNC CND 0.000 10.00 2 -11R P_sp2_sp2_38 CNA CNB CNC HNC 180.000 10.00 2 -11R P_sp2_sp2_39 HNB CNB CNC CND 180.000 10.00 2 -11R P_sp2_sp2_40 HNB CNB CNC HNC 0.000 10.00 2 -11R P_sp2_sp2_41 CNB CNC CND CNE 0.000 10.00 2 -11R P_sp2_sp2_42 CNB CNC CND HND 180.000 10.00 2 -11R P_sp2_sp2_43 HNC CNC CND CNE 180.000 10.00 2 -11R P_sp2_sp2_44 HNC CNC CND HND 0.000 10.00 2 -11R sp2_sp3_67 CM1 NNG CM2 HM23 0.000 10.00 6 -11R sp2_sp3_68 CM1 NNG CM2 HM22 120.000 10.00 6 -11R sp2_sp3_69 CM1 NNG CM2 HM21 -120.000 10.00 6 -11R sp2_sp3_70 CNE NNG CM2 HM23 180.000 10.00 6 -11R sp2_sp3_71 CNE NNG CM2 HM22 -60.000 10.00 6 -11R sp2_sp3_72 CNE NNG CM2 HM21 60.000 10.00 6 -11R sp2_sp3_73 CM2 NNG CM1 HM13 0.000 10.00 6 -11R sp2_sp3_74 CM2 NNG CM1 HM12 120.000 10.00 6 -11R sp2_sp3_75 CM2 NNG CM1 HM11 -120.000 10.00 6 -11R sp2_sp3_76 CNE NNG CM1 HM13 180.000 10.00 6 -11R sp2_sp3_77 CNE NNG CM1 HM12 -60.000 10.00 6 -11R sp2_sp3_78 CNE NNG CM1 HM11 60.000 10.00 6 -11R sp2_sp2_97 CNF CNE NNG CM2 180.000 5.00 2 -11R sp2_sp2_98 CNF CNE NNG CM1 0.000 5.00 2 -11R sp2_sp2_99 CND CNE NNG CM2 0.000 5.00 2 -11R sp2_sp2_100 CND CNE NNG CM1 180.000 5.00 2 -11R P_sp2_sp2_45 CNC CND CNE CNF 0.000 10.00 2 -11R P_sp2_sp2_46 CNC CND CNE NNG 180.000 10.00 2 -11R P_sp2_sp2_47 HND CND CNE CNF 180.000 10.00 2 -11R P_sp2_sp2_48 HND CND CNE NNG 0.000 10.00 2 -11R sp2_sp2_101 CNF CNA OL5 CX6 180.000 5.00 2 -11R sp2_sp2_102 CNB CNA OL5 CX6 0.000 5.00 2 -11R sp3_sp3_19 CX5 CX6 OL5 CNA 180.000 10.00 3 -11R sp3_sp3_20 HX61 CX6 OL5 CNA -60.000 10.00 3 -11R sp3_sp3_21 HX62 CX6 OL5 CNA 60.000 10.00 3 -11R sp3_sp3_22 CX4 CX5 CX6 OL5 180.000 10.00 3 -11R sp3_sp3_23 CX4 CX5 CX6 HX61 -60.000 10.00 3 -11R sp3_sp3_24 CX4 CX5 CX6 HX62 60.000 10.00 3 -11R sp3_sp3_25 HX51 CX5 CX6 OL5 60.000 10.00 3 -11R sp3_sp3_26 HX51 CX5 CX6 HX61 180.000 10.00 3 -11R sp3_sp3_27 HX51 CX5 CX6 HX62 -60.000 10.00 3 -11R sp3_sp3_28 HX52 CX5 CX6 OL5 -60.000 10.00 3 -11R sp3_sp3_29 HX52 CX5 CX6 HX61 60.000 10.00 3 -11R sp3_sp3_30 HX52 CX5 CX6 HX62 180.000 10.00 3 -11R sp3_sp3_31 CX3 CX4 CX5 CX6 180.000 10.00 3 -11R sp3_sp3_32 CX3 CX4 CX5 HX51 -60.000 10.00 3 -11R sp3_sp3_33 CX3 CX4 CX5 HX52 60.000 10.00 3 -11R sp3_sp3_34 HX41 CX4 CX5 CX6 60.000 10.00 3 -11R sp3_sp3_35 HX41 CX4 CX5 HX51 180.000 10.00 3 -11R sp3_sp3_36 HX41 CX4 CX5 HX52 -60.000 10.00 3 -11R sp3_sp3_37 HX42 CX4 CX5 CX6 -60.000 10.00 3 -11R sp3_sp3_38 HX42 CX4 CX5 HX51 60.000 10.00 3 -11R sp3_sp3_39 HX42 CX4 CX5 HX52 180.000 10.00 3 -11R sp3_sp3_40 CX2 CX3 CX4 CX5 180.000 10.00 3 -11R sp3_sp3_41 CX2 CX3 CX4 HX41 -60.000 10.00 3 -11R sp3_sp3_42 CX2 CX3 CX4 HX42 60.000 10.00 3 -11R sp3_sp3_43 HX31 CX3 CX4 CX5 60.000 10.00 3 -11R sp3_sp3_44 HX31 CX3 CX4 HX41 180.000 10.00 3 -11R sp3_sp3_45 HX31 CX3 CX4 HX42 -60.000 10.00 3 -11R sp3_sp3_46 HX32 CX3 CX4 CX5 -60.000 10.00 3 -11R sp3_sp3_47 HX32 CX3 CX4 HX41 60.000 10.00 3 -11R sp3_sp3_48 HX32 CX3 CX4 HX42 180.000 10.00 3 -11R sp3_sp3_49 CL6 CX2 CX3 CX4 180.000 10.00 3 -11R sp3_sp3_50 CL6 CX2 CX3 HX31 -60.000 10.00 3 -11R sp3_sp3_51 CL6 CX2 CX3 HX32 60.000 10.00 3 -11R sp3_sp3_52 HX21 CX2 CX3 CX4 60.000 10.00 3 -11R sp3_sp3_53 HX21 CX2 CX3 HX31 180.000 10.00 3 -11R sp3_sp3_54 HX21 CX2 CX3 HX32 -60.000 10.00 3 -11R sp3_sp3_55 HX22 CX2 CX3 CX4 -60.000 10.00 3 -11R sp3_sp3_56 HX22 CX2 CX3 HX31 60.000 10.00 3 -11R sp3_sp3_57 HX22 CX2 CX3 HX32 180.000 10.00 3 -11R sp3_sp3_58 CL5 CL6 CX2 CX3 180.000 10.00 3 -11R sp3_sp3_59 CL5 CL6 CX2 HX21 -60.000 10.00 3 -11R sp3_sp3_60 CL5 CL6 CX2 HX22 60.000 10.00 3 -11R sp3_sp3_61 HL61 CL6 CX2 CX3 60.000 10.00 3 -11R sp3_sp3_62 HL61 CL6 CX2 HX21 180.000 10.00 3 -11R sp3_sp3_63 HL61 CL6 CX2 HX22 -60.000 10.00 3 -11R sp3_sp3_64 HL62 CL6 CX2 CX3 -60.000 10.00 3 -11R sp3_sp3_65 HL62 CL6 CX2 HX21 60.000 10.00 3 -11R sp3_sp3_66 HL62 CL6 CX2 HX22 180.000 10.00 3 -11R sp3_sp3_67 CL4 CL5 CL6 CX2 180.000 10.00 3 -11R sp3_sp3_68 CL4 CL5 CL6 HL61 -60.000 10.00 3 -11R sp3_sp3_69 CL4 CL5 CL6 HL62 60.000 10.00 3 -11R sp3_sp3_70 HL51 CL5 CL6 CX2 60.000 10.00 3 -11R sp3_sp3_71 HL51 CL5 CL6 HL61 180.000 10.00 3 -11R sp3_sp3_72 HL51 CL5 CL6 HL62 -60.000 10.00 3 -11R sp3_sp3_73 HL52 CL5 CL6 CX2 -60.000 10.00 3 -11R sp3_sp3_74 HL52 CL5 CL6 HL61 60.000 10.00 3 -11R sp3_sp3_75 HL52 CL5 CL6 HL62 180.000 10.00 3 -11R sp3_sp3_76 CL3 CL4 CL5 CL6 180.000 10.00 3 -11R sp3_sp3_77 CL3 CL4 CL5 HL51 -60.000 10.00 3 -11R sp3_sp3_78 CL3 CL4 CL5 HL52 60.000 10.00 3 -11R sp3_sp3_79 HL41 CL4 CL5 CL6 60.000 10.00 3 -11R sp3_sp3_80 HL41 CL4 CL5 HL51 180.000 10.00 3 -11R sp3_sp3_81 HL41 CL4 CL5 HL52 -60.000 10.00 3 -11R sp3_sp3_82 HL42 CL4 CL5 CL6 -60.000 10.00 3 -11R sp3_sp3_83 HL42 CL4 CL5 HL51 60.000 10.00 3 -11R sp3_sp3_84 HL42 CL4 CL5 HL52 180.000 10.00 3 -11R sp3_sp3_85 CL2 CL3 CL4 CL5 180.000 10.00 3 -11R sp3_sp3_86 CL2 CL3 CL4 HL41 -60.000 10.00 3 -11R sp3_sp3_87 CL2 CL3 CL4 HL42 60.000 10.00 3 -11R sp3_sp3_88 HL31 CL3 CL4 CL5 60.000 10.00 3 -11R sp3_sp3_89 HL31 CL3 CL4 HL41 180.000 10.00 3 -11R sp3_sp3_90 HL31 CL3 CL4 HL42 -60.000 10.00 3 -11R sp3_sp3_91 HL32 CL3 CL4 CL5 -60.000 10.00 3 -11R sp3_sp3_92 HL32 CL3 CL4 HL41 60.000 10.00 3 -11R sp3_sp3_93 HL32 CL3 CL4 HL42 180.000 10.00 3 -11R sp3_sp3_94 CL1 CL2 CL3 CL4 180.000 10.00 3 -11R sp3_sp3_95 CL1 CL2 CL3 HL31 -60.000 10.00 3 -11R sp3_sp3_96 CL1 CL2 CL3 HL32 60.000 10.00 3 -11R sp3_sp3_97 HL21 CL2 CL3 CL4 60.000 10.00 3 -11R sp3_sp3_98 HL21 CL2 CL3 HL31 180.000 10.00 3 -11R sp3_sp3_99 HL21 CL2 CL3 HL32 -60.000 10.00 3 -11R sp3_sp3_100 HL22 CL2 CL3 CL4 -60.000 10.00 3 -11R sp3_sp3_101 HL22 CL2 CL3 HL31 60.000 10.00 3 -11R sp3_sp3_102 HL22 CL2 CL3 HL32 180.000 10.00 3 -11R sp3_sp3_103 CAL CL1 CL2 CL3 180.000 10.00 3 -11R sp3_sp3_104 CAL CL1 CL2 HL21 -60.000 10.00 3 -11R sp3_sp3_105 CAL CL1 CL2 HL22 60.000 10.00 3 -11R sp3_sp3_106 HL11 CL1 CL2 CL3 60.000 10.00 3 -11R sp3_sp3_107 HL11 CL1 CL2 HL21 180.000 10.00 3 -11R sp3_sp3_108 HL11 CL1 CL2 HL22 -60.000 10.00 3 -11R sp3_sp3_109 HL12 CL1 CL2 CL3 -60.000 10.00 3 -11R sp3_sp3_110 HL12 CL1 CL2 HL21 60.000 10.00 3 -11R sp3_sp3_111 HL12 CL1 CL2 HL22 180.000 10.00 3 -11R sp2_sp3_79 CAK CAL CL1 HL11 150.000 10.00 6 -11R sp2_sp3_80 CAK CAL CL1 CL2 -90.000 10.00 6 -11R sp2_sp3_81 CAK CAL CL1 HL12 30.000 10.00 6 -11R sp2_sp3_82 CAM CAL CL1 HL11 -30.000 10.00 6 -11R sp2_sp3_83 CAM CAL CL1 CL2 90.000 10.00 6 -11R sp2_sp3_84 CAM CAL CL1 HL12 -150.000 10.00 6 -11R sp2_sp2_103 CAK CAL CAM CAN 0.000 5.00 2 -11R sp2_sp2_104 CAK CAL CAM HAM 180.000 5.00 2 -11R sp2_sp2_105 CL1 CAL CAM CAN 180.000 5.00 2 -11R sp2_sp2_106 CL1 CAL CAM HAM 0.000 5.00 2 -11R other_tor_9 NAD RU NCA CCF 90.000 10.00 1 -11R other_tor_10 NAD RU NCA CCB -90.000 10.00 1 -11R other_tor_11 NAD RU NBA CBF 90.000 10.00 1 -11R other_tor_12 NAD RU NBA CBB -90.000 10.00 1 +11R sp2_sp3_52 CM1 NNG CM2 HM23 0.000 20.0 6 +11R sp3_sp3_121 CX4 CX5 CX6 OL5 180.000 10.0 3 +11R sp3_sp3_130 CX3 CX4 CX5 CX6 180.000 10.0 3 +11R sp3_sp3_139 CX2 CX3 CX4 CX5 180.000 10.0 3 +11R sp3_sp3_148 CL6 CX2 CX3 CX4 180.000 10.0 3 +11R sp3_sp3_157 CL5 CL6 CX2 CX3 180.000 10.0 3 +11R sp3_sp3_166 CL4 CL5 CL6 CX2 180.000 10.0 3 +11R sp3_sp3_175 CL3 CL4 CL5 CL6 180.000 10.0 3 +11R sp3_sp3_184 CL2 CL3 CL4 CL5 180.000 10.0 3 +11R sp3_sp3_193 CL1 CL2 CL3 CL4 180.000 10.0 3 +11R sp3_sp3_202 CAL CL1 CL2 CL3 180.000 10.0 3 +11R sp2_sp3_58 CM2 NNG CM1 HM13 0.000 20.0 6 +11R sp2_sp2_57 CNF CNE NNG CM2 180.000 5.0 2 +11R sp2_sp2_60 CND CNE NNG CM1 180.000 5.0 2 +11R sp2_sp3_65 CAK CAL CL1 CL2 -90.000 20.0 6 +11R sp2_sp3_11 CL1 CAL CAK CAJ -60.000 20.0 6 +11R sp2_sp2_67 CAK CAL CAM CAN 0.000 5.0 1 +11R sp2_sp2_70 CL1 CAL CAM HAM 0.000 5.0 1 +11R sp2_sp3_2 CAI CAJ CAK CAL 120.000 20.0 6 +11R sp2_sp3_14 CAC CAB CAK CAL 120.000 20.0 6 +11R sp2_sp2_1 CAH CAI CAJ CAK 0.000 5.0 1 +11R sp2_sp2_4 HAI CAI CAJ HAJ 0.000 5.0 1 +11R sp2_sp2_13 CAK CAB CAC CAH 0.000 5.0 1 +11R sp2_sp2_16 NAA CAB CAC NAD 0.000 5.0 1 +11R sp2_sp2_17 CAK CAB NAA CAN 0.000 5.0 1 +11R sp2_sp2_9 CAB CAC CAH CAI 0.000 5.0 1 +11R sp2_sp2_12 NAD CAC CAH CAG 0.000 5.0 1 +11R sp2_sp2_71 CAH CAC NAD CAE 0.000 5.0 1 +11R sp2_sp2_5 CAC CAH CAI CAJ 0.000 5.0 1 +11R sp2_sp2_8 CAG CAH CAI HAI 0.000 5.0 1 +11R sp2_sp2_19 CAF CAG CAH CAC 0.000 5.0 1 +11R sp2_sp2_22 HAG CAG CAH CAI 0.000 5.0 1 +11R sp2_sp2_23 CAE CAF CAG CAH 0.000 5.0 1 +11R sp2_sp2_26 HAF CAF CAG HAG 0.000 5.0 1 +11R sp2_sp2_27 NAD CAE CAF CAG 0.000 5.0 1 +11R sp2_sp2_30 HAE CAE CAF HAF 0.000 5.0 1 +11R sp2_sp2_31 CAF CAE NAD CAC 0.000 5.0 1 +11R sp2_sp3_19 CAB NAA CAN CAM 0.000 20.0 6 +11R sp2_sp3_22 CAL CAM CAN NAA 0.000 20.0 6 +11R sp2_sp3_37 CCG NCL CCK CCJ 0.000 20.0 6 +11R sp2_sp3_70 CCK NCL CCG CCH 0.000 20.0 6 +11R sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 +11R sp2_sp3_40 CCH CCI CCJ CCK 0.000 20.0 6 +11R sp2_sp2_33 CCG CCH CCI CCJ 0.000 5.0 1 +11R sp2_sp2_36 HCH CCH CCI HCI 0.000 5.0 1 +11R sp2_sp3_46 CCI CCH CCG NCL 0.000 20.0 6 +11R sp3_sp3_211 CCE CCF CCG NCL 180.000 10.0 3 +11R const_37 CND CNE CNF CNA 0.000 0.0 1 +11R const_40 NNG CNE CNF HNF 0.000 0.0 1 +11R const_61 CNC CND CNE CNF 0.000 0.0 1 +11R const_64 HND CND CNE NNG 0.000 0.0 1 +11R sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 +11R sp2_sp3_74 CCB NCA CCF CCG 120.000 20.0 6 +11R sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 +11R sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 +11R sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 +11R sp2_sp3_34 CCF NCA CCB CCC 0.000 20.0 6 +11R sp2_sp3_31 CBG NBL CBK CBJ 0.000 20.0 6 +11R sp2_sp3_76 CBK NBL CBG CBH 0.000 20.0 6 +11R sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 +11R sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 +11R const_41 CNB CNA CNF CNE 0.000 0.0 1 +11R const_44 OL5 CNA CNF HNF 0.000 0.0 1 +11R sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 +11R sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 +11R sp3_sp3_220 CBE CBF CBG NBL 180.000 10.0 3 +11R sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 +11R sp2_sp3_80 CBB NBA CBF CBG 120.000 20.0 6 +11R sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 +11R sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 +11R sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 +11R sp2_sp3_28 CBF NBA CBB CBC 0.000 20.0 6 +11R const_45 CNF CNA CNB CNC 0.000 0.0 1 +11R const_48 OL5 CNA CNB HNB 0.000 0.0 1 +11R sp2_sp2_65 CNF CNA OL5 CX6 180.000 5.0 2 +11R const_49 CNA CNB CNC CND 0.000 0.0 1 +11R const_52 HNB CNB CNC HNC 0.000 0.0 1 +11R const_53 CNB CNC CND CNE 0.000 0.0 1 +11R const_56 HNC CNC CND HND 0.000 0.0 1 +11R sp3_sp3_118 CX5 CX6 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -912,90 +836,149 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -11R chir_10 RU NAA NCL NBA cross4 +11R chir_1 CAK CAB CAL CAJ negative +11R chir_2 CCG NCL CCF CCH positive +11R chir_3 CCF NCA CCG CCE negative +11R chir_4 CBG NBL CBF CBH positive +11R chir_5 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -11R plan-1 CM1 0.020 -11R plan-1 CM2 0.020 -11R plan-1 CNE 0.020 -11R plan-1 NNG 0.020 -11R plan-2 CNA 0.020 -11R plan-2 CNB 0.020 -11R plan-2 CNC 0.020 -11R plan-2 CND 0.020 -11R plan-2 CNE 0.020 -11R plan-2 CNF 0.020 -11R plan-2 HNB 0.020 -11R plan-2 HNC 0.020 -11R plan-2 HND 0.020 -11R plan-2 HNF 0.020 -11R plan-2 NNG 0.020 -11R plan-2 OL5 0.020 -11R plan-3 CAK 0.020 -11R plan-3 CAL 0.020 -11R plan-3 CAM 0.020 -11R plan-3 CL1 0.020 -11R plan-3 CAI 0.020 -11R plan-3 CAJ 0.020 -11R plan-3 CAK 0.020 -11R plan-3 HAJ 0.020 -11R plan-3 CAB 0.020 -11R plan-3 CAC 0.020 -11R plan-3 CAK 0.020 -11R plan-3 NAA 0.020 -11R plan-3 CAH 0.020 -11R plan-3 CAI 0.020 -11R plan-3 HAI 0.020 -11R plan-3 CAE 0.020 -11R plan-3 CAF 0.020 -11R plan-3 CAG 0.020 -11R plan-3 HAE 0.020 -11R plan-3 HAF 0.020 -11R plan-3 HAG 0.020 -11R plan-3 NAD 0.020 -11R plan-3 CAN 0.020 -11R plan-3 HAN 0.020 -11R plan-4 NBA 0.020 -11R plan-4 CBB 0.020 -11R plan-4 HBB 0.020 -11R plan-4 CBC 0.020 -11R plan-4 HBC 0.020 -11R plan-4 CBD 0.020 -11R plan-4 HBD 0.020 -11R plan-4 CBE 0.020 -11R plan-4 HBE 0.020 -11R plan-4 CBF 0.020 -11R plan-4 CBG 0.020 -11R plan-4 CBH 0.020 -11R plan-4 HBH 0.020 -11R plan-4 CBI 0.020 -11R plan-4 HBI 0.020 -11R plan-4 CBJ 0.020 -11R plan-4 HBJ 0.020 -11R plan-4 CBK 0.020 -11R plan-4 HBK 0.020 -11R plan-4 NBL 0.020 -11R plan-5 NCA 0.020 -11R plan-5 CCB 0.020 -11R plan-5 HCB 0.020 -11R plan-5 CCC 0.020 -11R plan-5 HCC 0.020 -11R plan-5 CCD 0.020 -11R plan-5 HCD 0.020 -11R plan-5 CCE 0.020 -11R plan-5 HCE 0.020 -11R plan-5 CCF 0.020 -11R plan-5 CCG 0.020 -11R plan-5 CCH 0.020 -11R plan-5 HCH 0.020 -11R plan-5 CCI 0.020 -11R plan-5 HCI 0.020 -11R plan-5 CCJ 0.020 -11R plan-5 HCJ 0.020 -11R plan-5 CCK 0.020 -11R plan-5 HCK 0.020 -11R plan-5 NCL 0.020 +11R plan-1 CNA 0.020 +11R plan-1 CNB 0.020 +11R plan-1 CNC 0.020 +11R plan-1 CND 0.020 +11R plan-1 CNE 0.020 +11R plan-1 CNF 0.020 +11R plan-1 HNB 0.020 +11R plan-1 HNC 0.020 +11R plan-1 HND 0.020 +11R plan-1 HNF 0.020 +11R plan-1 NNG 0.020 +11R plan-1 OL5 0.020 +11R plan-2 CM1 0.020 +11R plan-2 CM2 0.020 +11R plan-2 CNE 0.020 +11R plan-2 NNG 0.020 +11R plan-3 CAK 0.020 +11R plan-3 CAL 0.020 +11R plan-3 CAM 0.020 +11R plan-3 CL1 0.020 +11R plan-4 CAI 0.020 +11R plan-4 CAJ 0.020 +11R plan-4 CAK 0.020 +11R plan-4 HAJ 0.020 +11R plan-5 CAB 0.020 +11R plan-5 CAC 0.020 +11R plan-5 CAK 0.020 +11R plan-5 NAA 0.020 +11R plan-6 CAB 0.020 +11R plan-6 CAC 0.020 +11R plan-6 CAH 0.020 +11R plan-6 NAD 0.020 +11R plan-7 CAC 0.020 +11R plan-7 CAG 0.020 +11R plan-7 CAH 0.020 +11R plan-7 CAI 0.020 +11R plan-8 CAH 0.020 +11R plan-8 CAI 0.020 +11R plan-8 CAJ 0.020 +11R plan-8 HAI 0.020 +11R plan-9 CAF 0.020 +11R plan-9 CAG 0.020 +11R plan-9 CAH 0.020 +11R plan-9 HAG 0.020 +11R plan-10 CAE 0.020 +11R plan-10 CAF 0.020 +11R plan-10 CAG 0.020 +11R plan-10 HAF 0.020 +11R plan-11 CAE 0.020 +11R plan-11 CAF 0.020 +11R plan-11 HAE 0.020 +11R plan-11 NAD 0.020 +11R plan-12 CAL 0.020 +11R plan-12 CAM 0.020 +11R plan-12 CAN 0.020 +11R plan-12 HAM 0.020 +11R plan-13 CCH 0.020 +11R plan-13 CCI 0.020 +11R plan-13 CCJ 0.020 +11R plan-13 HCI 0.020 +11R plan-14 CCG 0.020 +11R plan-14 CCH 0.020 +11R plan-14 CCI 0.020 +11R plan-14 HCH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +11R ring-1 CAL NO +11R ring-1 CAK NO +11R ring-1 CAB NO +11R ring-1 NAA NO +11R ring-1 CAN NO +11R ring-1 CAM NO +11R ring-2 CAK NO +11R ring-2 CAJ NO +11R ring-2 CAB NO +11R ring-2 CAC NO +11R ring-2 CAH NO +11R ring-2 CAI NO +11R ring-3 CAC NO +11R ring-3 CAH NO +11R ring-3 CAG NO +11R ring-3 CAF NO +11R ring-3 CAE NO +11R ring-3 NAD NO +11R ring-4 NCL NO +11R ring-4 CCK NO +11R ring-4 CCJ NO +11R ring-4 CCI NO +11R ring-4 CCG NO +11R ring-4 CCH NO +11R ring-5 CNE YES +11R ring-5 CNF YES +11R ring-5 CNA YES +11R ring-5 CNB YES +11R ring-5 CNC YES +11R ring-5 CND YES +11R ring-6 CCF NO +11R ring-6 CCE NO +11R ring-6 CCD NO +11R ring-6 CCC NO +11R ring-6 CCB NO +11R ring-6 NCA NO +11R ring-7 NBL NO +11R ring-7 CBK NO +11R ring-7 CBJ NO +11R ring-7 CBI NO +11R ring-7 CBG NO +11R ring-7 CBH NO +11R ring-8 CBF NO +11R ring-8 CBE NO +11R ring-8 CBD NO +11R ring-8 CBC NO +11R ring-8 CBB NO +11R ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +11R acedrg 289 "dictionary generator" +11R acedrg_database 12 "data source" +11R rdkit 2019.09.1 "Chemoinformatics tool" +11R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +11R servalcat 0.4.62 'optimization tool' diff --git a/1/188.cif b/1/188.cif index 8c005df9bb..54a45831f8 100644 --- a/1/188.cif +++ b/1/188.cif @@ -7,54 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -188 188 'PYOCHELIN FE(III) ' NON-POLYMER 36 22 . +188 188 "PYOCHELIN FE(III)" NON-POLYMER 35 21 . data_comp_188 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -188 O20 O O -0.500 0.000 0.000 0.000 -188 C19 C C 0.000 -0.814 0.642 0.700 -188 C17 C CH1 0.000 -1.029 0.492 2.187 -188 H17 H H 0.000 -0.848 1.460 2.676 -188 C16 C CH2 0.000 -0.083 -0.556 2.787 -188 H162 H H 0.000 0.269 -0.289 3.786 -188 H161 H H 0.000 0.775 -0.770 2.146 -188 S2 S S2 0.000 -1.160 -2.041 2.890 -188 O21 O O2 -0.500 -1.604 1.528 0.303 -188 FE3 FE FE 0.000 -3.269 0.983 0.821 -188 O1 O O2 0.000 -4.021 1.590 -0.683 -188 N2 N NT 0.000 -2.458 0.147 2.313 -188 C18 C CH3 0.000 -3.005 0.686 3.566 -188 H183 H H 0.000 -4.032 0.438 3.639 -188 H182 H H 0.000 -2.482 0.271 4.388 -188 H181 H H 0.000 -2.896 1.740 3.575 -188 C15 C CH1 0.000 -2.706 -1.315 2.222 -188 H15 H H 0.000 -3.587 -1.618 2.804 -188 C14 C CH1 0.000 -2.849 -1.674 0.747 -188 H14 H H 0.000 -1.888 -1.487 0.247 -188 C13 C CH2 0.000 -3.253 -3.134 0.500 -188 H132 H H 0.000 -3.509 -3.678 1.412 -188 H131 H H 0.000 -2.514 -3.704 -0.066 -188 S1 S S2 0.000 -4.764 -2.898 -0.522 -188 N1 N N 0.000 -3.825 -0.730 0.239 -188 C12 C C 0.000 -4.859 -1.148 -0.465 -188 C6 C CR6 0.000 -5.784 -0.134 -0.979 -188 C1 C CR6 0.000 -5.309 1.186 -1.043 -188 C5 C CR16 0.000 -7.065 -0.453 -1.405 -188 H5 H H 0.000 -7.403 -1.481 -1.378 -188 C4 C CR16 0.000 -7.909 0.538 -1.863 -188 H4 H H 0.000 -8.911 0.292 -2.193 -188 C3 C CR16 0.000 -7.465 1.847 -1.899 -188 H3 H H 0.000 -8.129 2.630 -2.245 -188 C2 C CR16 0.000 -6.185 2.166 -1.497 -188 H2 H H 0.000 -5.856 3.197 -1.537 +188 FE3 FE3 FE FE 2.00 -8.098 12.551 69.607 +188 S1 S1 S S2 0 -10.238 16.316 70.885 +188 S2 S2 S S2 0 -12.424 12.569 68.109 +188 O1 O1 O OC -1 -6.664 14.025 69.639 +188 N1 N1 N NRD5 0 -9.426 13.990 70.417 +188 N2 N2 N N30 0 -10.107 11.755 69.157 +188 C1 C1 C CR6 0 -6.523 14.690 70.701 +188 C2 C2 C CR16 0 -5.210 14.873 71.213 +188 C3 C3 C CR16 0 -5.009 15.600 72.371 +188 C4 C4 C CR16 0 -6.079 16.155 73.037 +188 C5 C5 C CR16 0 -7.367 15.990 72.552 +188 C6 C6 C CR6 0 -7.619 15.270 71.382 +188 C12 C12 C CR5 0 -9.000 15.098 70.886 +188 C13 C13 C CH2 0 -11.481 15.230 70.176 +188 C14 C14 C CH1 0 -10.621 14.135 69.553 +188 C15 C15 C CH1 0 -11.195 12.726 69.449 +188 C16 C16 C CH2 0 -11.200 12.012 66.914 +188 C17 C17 C CH1 0 -10.090 11.303 67.741 +188 C18 C18 C CH3 0 -9.875 10.681 70.134 +188 C19 C19 C C 0 -8.706 11.620 67.154 +188 O20 O20 O O 0 -8.241 10.830 66.301 +188 O21 O21 O OC -1 -8.141 12.656 67.576 +188 H2 H2 H H 0 -4.478 14.494 70.758 +188 H3 H3 H H 0 -4.134 15.714 72.705 +188 H4 H4 H H 0 -5.936 16.650 73.827 +188 H5 H5 H H 0 -8.089 16.375 73.017 +188 H131 H131 H H 0 -12.014 15.699 69.497 +188 H132 H132 H H 0 -12.076 14.876 70.874 +188 H14 H14 H H 0 -10.325 14.421 68.655 +188 H15 H15 H H 0 -11.660 12.503 70.306 +188 H161 H161 H H 0 -10.851 12.778 66.418 +188 H162 H162 H H 0 -11.610 11.386 66.286 +188 H17 H17 H H 0 -10.253 10.330 67.688 +188 H181 H181 H H 0 -9.719 11.065 71.010 +188 H182 H182 H H 0 -9.096 10.163 69.878 +188 H183 H183 H H 0 -10.649 10.098 70.173 loop_ _chem_comp_tree.comp_id @@ -62,99 +64,140 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -188 O20 n/a C19 START -188 C19 O20 O21 . -188 C17 C19 C16 . -188 H17 C17 . . -188 C16 C17 S2 . -188 H162 C16 . . -188 H161 C16 . . -188 S2 C16 . . -188 O21 C19 FE3 . -188 FE3 O21 N1 . -188 O1 FE3 . . -188 N2 FE3 C15 . -188 C18 N2 H181 . -188 H183 C18 . . -188 H182 C18 . . -188 H181 C18 . . -188 C15 N2 C14 . -188 H15 C15 . . -188 C14 C15 C13 . -188 H14 C14 . . -188 C13 C14 S1 . -188 H132 C13 . . -188 H131 C13 . . -188 S1 C13 . . -188 N1 FE3 C12 . -188 C12 N1 C6 . -188 C6 C12 C5 . -188 C1 C6 . . -188 C5 C6 C4 . -188 H5 C5 . . -188 C4 C5 C3 . -188 H4 C4 . . -188 C3 C4 C2 . -188 H3 C3 . . -188 C2 C3 H2 . -188 H2 C2 . END -188 S1 C12 . ADD -188 S2 C15 . ADD -188 O1 C1 . ADD -188 N1 C14 . ADD -188 N2 C17 . ADD -188 C1 C2 . ADD +188 O20 n/a C19 START +188 C19 O20 O21 . +188 C17 C19 C16 . +188 H17 C17 . . +188 C16 C17 S2 . +188 H162 C16 . . +188 H161 C16 . . +188 S2 C16 . . +188 O21 C19 FE3 . +188 FE3 O21 N1 . +188 O1 FE3 . . +188 N2 FE3 C15 . +188 C18 N2 H181 . +188 H183 C18 . . +188 H182 C18 . . +188 H181 C18 . . +188 C15 N2 C14 . +188 H15 C15 . . +188 C14 C15 C13 . +188 H14 C14 . . +188 C13 C14 S1 . +188 H132 C13 . . +188 H131 C13 . . +188 S1 C13 . . +188 N1 FE3 C12 . +188 C12 N1 C6 . +188 C6 C12 C5 . +188 C1 C6 . . +188 C5 C6 C4 . +188 H5 C5 . . +188 C4 C5 C3 . +188 H4 C4 . . +188 C3 C4 C2 . +188 H3 C3 . . +188 C2 C3 H2 . +188 H2 C2 . END +188 S1 C12 . ADD +188 S2 C15 . ADD +188 O1 C1 . ADD +188 N1 C14 . ADD +188 N2 C17 . ADD +188 C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +188 S1 S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<4>,1|H<1>,2|C<3>} +188 S2 S[5](C[5]C[5]N[5]H)(C[5]C[5]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +188 O1 O(C[6a]C[6a]2) +188 N1 N[5](C[5]C[6a]S[5])(C[5]C[5]2H){1|N<3>,1|S<2>,2|C<3>,3|H<1>} +188 N2 N[5](C[5]C[5]S[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|N<2>,3|H<1>} +188 C1 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +188 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +188 C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +188 C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +188 C5 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|S<2>} +188 C6 C[6a](C[5]N[5]S[5])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,2|H<1>} +188 C12 C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>} +188 C13 C[5](C[5]C[5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|N<3>,1|S<2>} +188 C14 C[5](C[5]N[5]S[5]H)(C[5]S[5]HH)(N[5]C[5])(H){1|C<3>,3|C<4>} +188 C15 C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(S[5]C[5])(H){1|S<2>,2|C<3>,5|H<1>} +188 C16 C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<4>} +188 C17 C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>} +188 C18 C(N[5]C[5]2)(H)3 +188 C19 C(C[5]C[5]N[5]H)(O)2 +188 O20 O(CC[5]O) +188 O21 O(CC[5]O) +188 H2 H(C[6a]C[6a]2) +188 H3 H(C[6a]C[6a]2) +188 H4 H(C[6a]C[6a]2) +188 H5 H(C[6a]C[6a]2) +188 H131 H(C[5]C[5]S[5]H) +188 H132 H(C[5]C[5]S[5]H) +188 H14 H(C[5]C[5]2N[5]) +188 H15 H(C[5]C[5]N[5]S[5]) +188 H161 H(C[5]C[5]S[5]H) +188 H162 H(C[5]C[5]S[5]H) +188 H17 H(C[5]C[5]N[5]C) +188 H181 H(CN[5]HH) +188 H182 H(CN[5]HH) +188 H183 H(CN[5]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -188 S1 C12 single 1.665 0.020 1.665 0.020 -188 S1 C13 single 1.762 0.020 1.762 0.020 -188 S2 C15 single 1.765 0.020 1.765 0.020 -188 S2 C16 single 1.762 0.020 1.762 0.020 -188 O1 C1 single 1.370 0.020 1.370 0.020 -188 O1 FE3 single 1.870 0.020 1.870 0.020 -188 C12 N1 double 1.260 0.020 1.260 0.020 -188 N1 C14 single 1.455 0.020 1.455 0.020 -188 N1 FE3 single 1.855 0.020 1.855 0.020 -188 C15 N2 single 1.469 0.020 1.469 0.020 -188 N2 C17 single 1.469 0.020 1.469 0.020 -188 C18 N2 single 1.469 0.020 1.469 0.020 -188 N2 FE3 single 1.945 0.020 1.945 0.020 -188 C1 C2 double 1.390 0.020 1.390 0.020 -188 C1 C6 single 1.487 0.020 1.487 0.020 -188 C2 C3 single 1.390 0.020 1.390 0.020 -188 H2 C2 single 1.082 0.013 0.975 0.010 -188 C3 C4 double 1.390 0.020 1.390 0.020 -188 H3 C3 single 1.082 0.013 0.975 0.010 -188 C4 C5 single 1.390 0.020 1.390 0.020 -188 H4 C4 single 1.082 0.013 0.975 0.010 -188 C5 C6 double 1.390 0.020 1.390 0.020 -188 H5 C5 single 1.082 0.013 0.975 0.010 -188 C6 C12 single 1.500 0.020 1.500 0.020 -188 C13 C14 single 1.524 0.020 1.524 0.020 -188 H131 C13 single 1.089 0.010 0.989 0.005 -188 H132 C13 single 1.089 0.010 0.989 0.005 -188 C14 C15 single 1.524 0.020 1.524 0.020 -188 H14 C14 single 1.089 0.010 0.989 0.005 -188 H15 C15 single 1.089 0.010 0.989 0.005 -188 C16 C17 single 1.524 0.020 1.524 0.020 -188 H161 C16 single 1.089 0.010 0.989 0.005 -188 H162 C16 single 1.089 0.010 0.989 0.005 -188 C17 C19 single 1.500 0.020 1.500 0.020 -188 H17 C17 single 1.089 0.010 0.989 0.005 -188 H181 C18 single 1.089 0.010 0.989 0.005 -188 H182 C18 single 1.089 0.010 0.989 0.005 -188 H183 C18 single 1.089 0.010 0.989 0.005 -188 C19 O20 deloc 1.220 0.020 1.220 0.020 -188 O21 C19 deloc 1.454 0.020 1.454 0.020 -188 FE3 O21 single 1.870 0.020 1.870 0.020 +188 O1 FE3 SING n 1.98 0.09 1.98 0.09 +188 N1 FE3 SING n 2.17 0.06 2.17 0.06 +188 N2 FE3 SING n 2.17 0.06 2.17 0.06 +188 O21 FE3 SING n 2.03 0.08 2.03 0.08 +188 S1 C12 SINGLE n 1.742 0.0152 1.742 0.0152 +188 S1 C13 SINGLE n 1.807 0.0186 1.807 0.0186 +188 S2 C15 SINGLE n 1.830 0.0192 1.830 0.0192 +188 S2 C16 SINGLE n 1.800 0.0100 1.800 0.0100 +188 O1 C1 SINGLE n 1.255 0.0200 1.255 0.0200 +188 N1 C12 DOUBLE n 1.276 0.0100 1.276 0.0100 +188 N1 C14 SINGLE n 1.479 0.0100 1.479 0.0100 +188 N2 C15 SINGLE n 1.454 0.0200 1.454 0.0200 +188 N2 C17 SINGLE n 1.470 0.0121 1.470 0.0121 +188 N2 C18 SINGLE n 1.460 0.0100 1.460 0.0100 +188 C1 C2 DOUBLE y 1.424 0.0147 1.424 0.0147 +188 C1 C6 SINGLE y 1.411 0.0200 1.411 0.0200 +188 C2 C3 SINGLE y 1.382 0.0125 1.382 0.0125 +188 C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +188 C4 C5 SINGLE y 1.385 0.0102 1.385 0.0102 +188 C5 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 +188 C6 C12 SINGLE n 1.475 0.0100 1.475 0.0100 +188 C13 C14 SINGLE n 1.520 0.0123 1.520 0.0123 +188 C14 C15 SINGLE n 1.518 0.0129 1.518 0.0129 +188 C16 C17 SINGLE n 1.546 0.0174 1.546 0.0174 +188 C17 C19 SINGLE n 1.536 0.0100 1.536 0.0100 +188 C19 O20 DOUBLE n 1.252 0.0117 1.252 0.0117 +188 C19 O21 SINGLE n 1.252 0.0117 1.252 0.0117 +188 C2 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +188 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +188 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +188 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0155 +188 C13 H131 SINGLE n 1.092 0.0100 0.982 0.0161 +188 C13 H132 SINGLE n 1.092 0.0100 0.982 0.0161 +188 C14 H14 SINGLE n 1.092 0.0100 0.988 0.0162 +188 C15 H15 SINGLE n 1.092 0.0100 0.997 0.0200 +188 C16 H161 SINGLE n 1.092 0.0100 0.977 0.0101 +188 C16 H162 SINGLE n 1.092 0.0100 0.977 0.0101 +188 C17 H17 SINGLE n 1.092 0.0100 0.986 0.0125 +188 C18 H181 SINGLE n 1.092 0.0100 0.968 0.0168 +188 C18 H182 SINGLE n 1.092 0.0100 0.968 0.0168 +188 C18 H183 SINGLE n 1.092 0.0100 0.968 0.0168 loop_ _chem_comp_angle.comp_id @@ -163,85 +206,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -188 O20 C19 C17 120.500 3.000 -188 O20 C19 O21 119.000 3.000 -188 C17 C19 O21 120.000 3.000 -188 C19 C17 H17 108.810 3.000 -188 C19 C17 C16 109.470 3.000 -188 C19 C17 N2 109.500 3.000 -188 H17 C17 C16 108.340 3.000 -188 H17 C17 N2 109.500 3.000 -188 C16 C17 N2 109.500 3.000 -188 C17 C16 H162 109.470 3.000 -188 C17 C16 H161 109.470 3.000 -188 C17 C16 S2 109.500 3.000 -188 H162 C16 H161 107.900 3.000 -188 H162 C16 S2 109.500 3.000 -188 H161 C16 S2 109.500 3.000 -188 C16 S2 C15 98.848 3.000 -188 C19 O21 FE3 120.000 3.000 -188 O21 FE3 O1 90.000 3.000 -188 O21 FE3 N2 90.000 3.000 -188 O21 FE3 N1 120.000 3.000 -188 O1 FE3 N2 180.000 3.000 -188 O1 FE3 N1 90.000 3.000 -188 N2 FE3 N1 90.000 3.000 -188 FE3 O1 C1 120.000 3.000 -188 FE3 N2 C18 109.500 3.000 -188 FE3 N2 C15 109.500 3.000 -188 FE3 N2 C17 109.500 3.000 -188 C18 N2 C15 109.470 3.000 -188 C18 N2 C17 109.470 3.000 -188 C15 N2 C17 109.500 3.000 -188 N2 C18 H183 109.470 3.000 -188 N2 C18 H182 109.470 3.000 -188 N2 C18 H181 109.470 3.000 -188 H183 C18 H182 109.470 3.000 -188 H183 C18 H181 109.470 3.000 -188 H182 C18 H181 109.470 3.000 -188 N2 C15 H15 109.500 3.000 -188 N2 C15 C14 109.500 3.000 -188 N2 C15 S2 109.500 3.000 -188 H15 C15 C14 108.340 3.000 -188 H15 C15 S2 109.500 3.000 -188 C14 C15 S2 109.500 3.000 -188 C15 C14 H14 108.340 3.000 -188 C15 C14 C13 111.000 3.000 -188 C15 C14 N1 105.000 3.000 -188 H14 C14 C13 108.340 3.000 -188 H14 C14 N1 109.470 3.000 -188 C13 C14 N1 105.000 3.000 -188 C14 C13 H132 109.470 3.000 -188 C14 C13 H131 109.470 3.000 -188 C14 C13 S1 109.500 3.000 -188 H132 C13 H131 107.900 3.000 -188 H132 C13 S1 109.500 3.000 -188 H131 C13 S1 109.500 3.000 -188 C13 S1 C12 98.897 3.000 -188 FE3 N1 C12 120.000 3.000 -188 FE3 N1 C14 120.000 3.000 -188 C12 N1 C14 121.000 3.000 -188 N1 C12 C6 120.000 3.000 -188 N1 C12 S1 120.000 3.000 -188 C6 C12 S1 120.000 3.000 -188 C12 C6 C1 120.000 3.000 -188 C12 C6 C5 120.000 3.000 -188 C1 C6 C5 120.000 3.000 -188 C6 C1 O1 120.000 3.000 -188 C6 C1 C2 120.000 3.000 -188 O1 C1 C2 120.000 3.000 -188 C6 C5 H5 120.000 3.000 -188 C6 C5 C4 120.000 3.000 -188 H5 C5 C4 120.000 3.000 -188 C5 C4 H4 120.000 3.000 -188 C5 C4 C3 120.000 3.000 -188 H4 C4 C3 120.000 3.000 -188 C4 C3 H3 120.000 3.000 -188 C4 C3 C2 120.000 3.000 -188 H3 C3 C2 120.000 3.000 -188 C3 C2 H2 120.000 3.000 -188 C3 C2 C1 120.000 3.000 -188 H2 C2 C1 120.000 3.000 +188 FE3 O1 C1 109.47 5.0 +188 FE3 O21 C19 109.47 5.0 +188 C12 S1 C13 109.471 3.00 +188 C15 S2 C16 93.435 2.35 +188 C12 N1 C14 108.995 3.00 +188 C15 N2 C17 108.354 3.00 +188 C15 N2 C18 114.914 3.00 +188 C17 N2 C18 112.627 1.50 +188 O1 C1 C2 119.378 2.94 +188 O1 C1 C6 120.799 3.00 +188 C2 C1 C6 119.823 1.50 +188 C1 C2 C3 120.377 1.50 +188 C1 C2 H2 119.396 1.50 +188 C3 C2 H2 120.226 1.50 +188 C2 C3 C4 120.124 1.50 +188 C2 C3 H3 119.743 1.50 +188 C4 C3 H3 120.133 1.50 +188 C3 C4 C5 119.736 1.50 +188 C3 C4 H4 120.218 1.50 +188 C5 C4 H4 120.046 1.50 +188 C4 C5 C6 121.002 1.50 +188 C4 C5 H5 119.757 1.50 +188 C6 C5 H5 119.241 1.50 +188 C1 C6 C5 118.937 2.74 +188 C1 C6 C12 120.575 2.10 +188 C5 C6 C12 120.488 2.73 +188 S1 C12 N1 116.781 3.00 +188 S1 C12 C6 121.058 3.00 +188 N1 C12 C6 122.161 1.50 +188 S1 C13 C14 106.697 3.00 +188 S1 C13 H131 109.952 1.60 +188 S1 C13 H132 109.952 1.60 +188 C14 C13 H131 110.505 1.50 +188 C14 C13 H132 110.505 1.50 +188 H131 C13 H132 108.541 1.50 +188 N1 C14 C13 105.179 3.00 +188 N1 C14 C15 108.813 3.00 +188 N1 C14 H14 108.892 1.50 +188 C13 C14 C15 114.334 3.00 +188 C13 C14 H14 110.448 1.99 +188 C15 C14 H14 110.510 3.00 +188 S2 C15 N2 106.148 2.71 +188 S2 C15 C14 110.693 3.00 +188 S2 C15 H15 108.102 1.85 +188 N2 C15 C14 110.595 3.00 +188 N2 C15 H15 110.724 1.73 +188 C14 C15 H15 110.010 2.80 +188 S2 C16 C17 104.868 1.50 +188 S2 C16 H161 110.191 2.28 +188 S2 C16 H162 110.191 2.28 +188 C17 C16 H161 110.968 3.00 +188 C17 C16 H162 110.968 3.00 +188 H161 C16 H162 109.235 2.19 +188 N2 C17 C16 103.019 3.00 +188 N2 C17 C19 111.233 3.00 +188 N2 C17 H17 109.516 1.50 +188 C16 C17 C19 112.316 3.00 +188 C16 C17 H17 109.842 3.00 +188 C19 C17 H17 109.588 1.50 +188 N2 C18 H181 109.529 1.50 +188 N2 C18 H182 109.529 1.50 +188 N2 C18 H183 109.529 1.50 +188 H181 C18 H182 109.447 1.93 +188 H181 C18 H183 109.447 1.93 +188 H182 C18 H183 109.447 1.93 +188 C17 C19 O20 117.202 3.00 +188 C17 C19 O21 117.202 3.00 +188 O20 C19 O21 125.597 1.52 +188 O1 FE3 N1 90.794 6.733 +188 O1 FE3 N2 165.556 7.794 +188 O1 FE3 O21 90.017 8.786 +188 N1 FE3 N2 84.802 9.087 +188 N1 FE3 O21 89.971 8.348 +188 N2 FE3 O21 89.971 8.348 loop_ _chem_comp_tor.comp_id @@ -253,32 +291,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -188 var_1 O20 C19 C17 C16 0.000 20.000 3 -188 var_2 C19 C17 C16 S2 -90.000 20.000 3 -188 var_3 C17 C16 S2 C15 0.000 20.000 1 -188 var_4 C16 S2 C15 N2 -30.000 20.000 1 -188 var_5 O20 C19 O21 FE3 120.000 20.000 1 -188 var_6 C19 O21 FE3 N2 0.000 20.000 1 -188 var_7 C1 O1 FE3 N1 0.000 20.000 1 -188 var_8 FE3 O1 C1 C6 -30.000 20.000 1 -188 var_9 C17 N2 FE3 O21 0.000 20.000 1 -188 var_10 FE3 N2 C17 C19 -30.000 20.000 1 -188 var_11 FE3 N2 C18 H181 -55.059 20.000 1 -188 var_12 FE3 N2 C15 C14 30.000 20.000 1 -188 var_13 N2 C15 C14 C13 180.000 20.000 3 -188 var_14 C15 C14 C13 S1 120.000 20.000 3 -188 var_15 C14 C13 S1 C12 0.000 20.000 1 -188 var_16 C13 S1 C12 N1 0.000 20.000 1 -188 var_17 C12 N1 FE3 O1 0.000 20.000 1 -188 var_18 FE3 N1 C14 C15 60.000 20.000 3 -188 CONST_1 FE3 N1 C12 C6 0.000 0.000 0 -188 var_19 N1 C12 C6 C5 -150.000 20.000 1 -188 CONST_2 C12 C6 C1 O1 0.000 0.000 0 -188 CONST_3 C6 C1 C2 C3 0.000 0.000 0 -188 CONST_4 C12 C6 C5 C4 180.000 0.000 0 -188 CONST_5 C6 C5 C4 C3 0.000 0.000 0 -188 CONST_6 C5 C4 C3 C2 0.000 0.000 0 -188 CONST_7 C4 C3 C2 C1 0.000 0.000 0 +188 sp3_sp3_34 C14 C13 S1 C12 180.000 10.0 3 +188 sp2_sp2_27 S1 C12 C6 C1 180.000 5.0 2 +188 sp2_sp2_30 N1 C12 C6 C5 180.000 5.0 2 +188 sp3_sp3_1 S1 C13 C14 N1 -60.000 10.0 3 +188 sp3_sp3_46 N1 C14 C15 S2 180.000 10.0 3 +188 sp3_sp3_26 S2 C16 C17 C19 60.000 10.0 3 +188 sp2_sp3_6 O20 C19 C17 N2 0.000 20.0 6 +188 sp3_sp3_10 N2 C15 S2 C16 60.000 10.0 3 +188 sp3_sp3_37 C17 C16 S2 C15 180.000 10.0 3 +188 sp2_sp2_1 S1 C12 N1 C14 0.000 5.0 1 +188 sp2_sp3_3 C12 N1 C14 C13 0.000 20.0 6 +188 sp3_sp3_14 S2 C15 N2 C18 60.000 10.0 3 +188 sp3_sp3_22 C19 C17 N2 C18 60.000 10.0 3 +188 sp3_sp3_41 H181 C18 N2 C15 -60.000 10.0 3 +188 const_23 C2 C1 C6 C5 0.000 0.0 1 +188 const_26 O1 C1 C6 C12 0.000 0.0 1 +188 const_sp2_sp2_3 C6 C1 C2 C3 0.000 0.0 1 +188 const_sp2_sp2_6 O1 C1 C2 H2 0.000 0.0 1 +188 const_sp2_sp2_7 C1 C2 C3 C4 0.000 0.0 1 +188 const_10 H2 C2 C3 H3 0.000 0.0 1 +188 const_11 C2 C3 C4 C5 0.000 0.0 1 +188 const_14 H3 C3 C4 H4 0.000 0.0 1 +188 const_15 C3 C4 C5 C6 0.000 0.0 1 +188 const_18 H4 C4 C5 H5 0.000 0.0 1 +188 const_19 C4 C5 C6 C1 0.000 0.0 1 +188 const_22 H5 C5 C6 C12 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -288,43 +326,72 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -188 chir_01 N2 C15 C17 C18 positiv . . . . . -188 chir_02 C14 N1 C13 C15 positiv . . . . . -188 chir_03 C15 S2 N2 C14 negativ . . . . . -188 chir_04 C17 N2 C16 C19 negativ . . . . . -188 chir_05 FE3 O1 N2 O21 cross3 N1 . . . . +188 chir_1 C14 N1 C15 C13 negative +188 chir_2 C15 S2 N2 C14 negative +188 chir_3 C17 N2 C16 C19 negative +188 chir_4 N2 C15 C17 C18 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -188 plan-1 N1 0.020 +188 plan-1 C1 0.020 188 plan-1 C12 0.020 -188 plan-1 C14 0.020 -188 plan-1 FE3 0.020 -188 plan-2 C1 0.020 -188 plan-2 O1 0.020 -188 plan-2 C2 0.020 -188 plan-2 C6 0.020 -188 plan-2 C3 0.020 -188 plan-2 C4 0.020 -188 plan-2 C5 0.020 -188 plan-2 H2 0.020 -188 plan-2 H3 0.020 -188 plan-2 H4 0.020 -188 plan-2 H5 0.020 +188 plan-1 C2 0.020 +188 plan-1 C3 0.020 +188 plan-1 C4 0.020 +188 plan-1 C5 0.020 +188 plan-1 C6 0.020 +188 plan-1 H2 0.020 +188 plan-1 H3 0.020 +188 plan-1 H4 0.020 +188 plan-1 H5 0.020 +188 plan-1 O1 0.020 188 plan-2 C12 0.020 -188 plan-3 C12 0.020 -188 plan-3 S1 0.020 -188 plan-3 N1 0.020 -188 plan-3 C6 0.020 -188 plan-4 C19 0.020 -188 plan-4 C17 0.020 -188 plan-4 O20 0.020 -188 plan-4 O21 0.020 +188 plan-2 C6 0.020 +188 plan-2 N1 0.020 +188 plan-2 S1 0.020 +188 plan-3 C17 0.020 +188 plan-3 C19 0.020 +188 plan-3 O20 0.020 +188 plan-3 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +188 ring-1 S1 NO +188 ring-1 N1 NO +188 ring-1 C12 NO +188 ring-1 C13 NO +188 ring-1 C14 NO +188 ring-2 C1 YES +188 ring-2 C2 YES +188 ring-2 C3 YES +188 ring-2 C4 YES +188 ring-2 C5 YES +188 ring-2 C6 YES +188 ring-3 S2 NO +188 ring-3 N2 NO +188 ring-3 C15 NO +188 ring-3 C16 NO +188 ring-3 C17 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +188 acedrg 289 "dictionary generator" +188 acedrg_database 12 "data source" +188 rdkit 2019.09.1 "Chemoinformatics tool" +188 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +188 servalcat 0.4.62 'optimization tool' diff --git a/1/1CL.cif b/1/1CL.cif index bf19670665..9e7fcad954 100644 --- a/1/1CL.cif +++ b/1/1CL.cif @@ -7,70 +7,291 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1CL 1CL 'FE(8)-S(7) CLUSTER, OXIDIZED ' NON-POLYMER 21 15 . +1CL 1CL 1cl NON-POLYMER 1 1 '.' data_comp_1CL +_chem_comp.id 1CL +_chem_comp.name "FE(8)-S(7) CLUSTER, OXIDIZED" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe8 S7" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2011-11-22 +_chem_comp.pdbx_modified_date 2011-12-02 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 671.215 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 1CL +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 3U7Q +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -1CL S4A S ST 0.000 -1CL FE2 FE FE 0.000 -1CL FE3 FE FE 0.000 -1CL S2A S ST 0.000 -1CL FE4 FE FE 0.000 -1CL S3A S ST 0.000 -1CL FE1 FE FE 0.000 -1CL S4B S ST 0.000 -1CL FE5 FE FE 0.000 -1CL FE7 FE FE 0.000 -1CL S2B S ST 0.000 -1CL FE8 FE FE 0.000 -1CL S1 S ST 0.000 -1CL S3B S ST 0.000 -1CL FE6 FE FE 0.000 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +1CL S1 S1 S S 0 1 N N N N N N 20.871 11.353 58.583 S1 1CL 1 +1CL FE1 FE1 FE FE 0 0 N N N N N N 19.528 10.070 60.086 FE1 1CL 2 +1CL FE2 FE2 FE FE 0 0 N N N N N N 21.329 8.918 58.755 FE2 1CL 3 +1CL FE3 FE3 FE FE 0 0 N N N N N N 18.904 7.635 58.862 FE3 1CL 4 +1CL FE4 FE4 FE FE 0 0 N N N N N N 19.348 9.925 57.470 FE4 1CL 5 +1CL FE5 FE5 FE FE 0 0 N N N N N N 21.149 11.743 54.811 FE5 1CL 6 +1CL FE6 FE6 FE FE 0 0 N N N N N N 22.903 14.344 57.246 FE6 1CL 7 +1CL FE7 FE7 FE FE 0 0 N N N N N N 23.823 12.463 55.395 FE7 1CL 8 +1CL FE8 FE8 FE FE 0 0 N N N N N N 22.991 11.070 57.619 FE8 1CL 9 +1CL S2A S2A S S 0 1 N N N N N N 20.349 7.977 60.606 S2A 1CL 10 +1CL S2B S2B S S 0 1 N N N N N N 21.975 13.830 55.172 S2B 1CL 11 +1CL S3A S3A S S 0 1 N N N N N N 17.605 9.548 58.916 S3A 1CL 12 +1CL S3B S3B S S 0 1 N N N N N N 24.554 12.734 57.580 S3B 1CL 13 +1CL S4A S4A S S 0 1 N N N N N N 20.246 7.864 57.052 S4A 1CL 14 +1CL S4B S4B S S 0 1 N N N N N N 22.906 10.366 55.406 S4B 1CL 15 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1CL S1 FE1 metal 2.389 0.020 2.389 0.020 -1CL S1 FE2 metal 2.480 0.020 2.480 0.020 -1CL S1 FE4 metal 2.366 0.020 2.366 0.020 -1CL S1 FE8 metal 2.346 0.020 2.346 0.020 -1CL FE1 FE2 metal 2.518 0.020 2.518 0.020 -1CL FE1 FE3 metal 2.800 0.020 2.800 0.020 -1CL FE1 FE4 metal 2.630 0.020 2.630 0.020 -1CL FE1 S2A metal 2.308 0.020 2.308 0.020 -1CL FE1 S3A metal 2.311 0.020 2.311 0.020 -1CL FE2 FE3 metal 2.750 0.020 2.750 0.020 -1CL FE2 FE4 metal 2.567 0.020 2.567 0.020 -1CL FE2 S2A metal 2.296 0.020 2.296 0.020 -1CL FE2 S4A metal 2.277 0.020 2.277 0.020 -1CL FE3 FE4 metal 2.710 0.020 2.710 0.020 -1CL FE3 S3A metal 2.313 0.020 2.313 0.020 -1CL FE3 S4A metal 2.265 0.020 2.265 0.020 -1CL S3A FE4 metal 2.296 0.020 2.296 0.020 -1CL FE4 S4A metal 2.287 0.020 2.287 0.020 -1CL FE5 FE7 metal 2.820 0.020 2.820 0.020 -1CL FE5 S2B metal 2.273 0.020 2.273 0.020 -1CL FE5 S4B metal 2.310 0.020 2.310 0.020 -1CL FE6 FE7 metal 2.800 0.020 2.800 0.020 -1CL FE6 S2B metal 2.330 0.020 2.330 0.020 -1CL FE6 S3B metal 2.330 0.020 2.330 0.020 -1CL FE7 FE8 metal 2.750 0.020 2.750 0.020 -1CL S2B FE7 metal 2.309 0.020 2.309 0.020 -1CL FE7 S3B metal 2.320 0.020 2.320 0.020 -1CL FE7 S4B metal 2.289 0.020 2.289 0.020 -1CL S3B FE8 metal 2.283 0.020 2.283 0.020 -1CL FE8 S4B metal 2.324 0.020 2.324 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +1CL S1 FE1 SING N N 1 2.27 0.04 2.27 0.04 +1CL S1 FE2 SING N N 2 2.28 0.04 2.28 0.04 +1CL S1 FE4 SING N N 3 2.28 0.04 2.28 0.04 +1CL S1 FE8 SING N N 4 2.27 0.04 2.27 0.04 +1CL FE1 S2A SING N N 5 2.28 0.04 2.28 0.04 +1CL FE1 S3A SING N N 6 2.27 0.04 2.27 0.04 +1CL FE2 S2A SING N N 7 2.27 0.04 2.27 0.04 +1CL FE2 S4A SING N N 8 2.27 0.04 2.27 0.04 +1CL FE3 S2A SING N N 9 2.27 0.04 2.27 0.04 +1CL FE3 S3A SING N N 10 2.27 0.04 2.27 0.04 +1CL FE3 S4A SING N N 11 2.28 0.04 2.28 0.04 +1CL FE4 S3A SING N N 12 2.28 0.04 2.28 0.04 +1CL FE4 S4A SING N N 13 2.27 0.04 2.27 0.04 +1CL FE5 S2B SING N N 14 2.33 0.05 2.33 0.05 +1CL FE5 S4B SING N N 15 2.33 0.05 2.33 0.05 +1CL FE6 S2B SING N N 16 2.33 0.04 2.33 0.04 +1CL FE6 S3B SING N N 17 2.33 0.04 2.33 0.04 +1CL FE7 S2B SING N N 18 2.28 0.04 2.28 0.04 +1CL FE7 S3B SING N N 19 2.28 0.04 2.28 0.04 +1CL FE7 S4B SING N N 20 2.27 0.04 2.27 0.04 +1CL FE8 S3B SING N N 21 2.27 0.04 2.27 0.04 +1CL FE8 S4B SING N N 22 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +1CL InChI InChI 1.03 InChI=1S/8Fe.7S +1CL InChIKey InChI 1.03 JKVMXLBGZBULKV-UHFFFAOYSA-N +1CL SMILES_CANONICAL CACTVS 3.370 "[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7" +1CL SMILES CACTVS 3.370 "[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7" +1CL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58" +1CL SMILES "OpenEye OEToolkits" 1.7.6 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +1CL 'Create component' 2011-11-22 RCSB +1CL 'Other modification' 2011-11-28 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +1CL S1 S 0.000 0.000 1 +1CL FE1 Fe 1.500 0.000 2 +1CL FE2 Fe 0.394 0.638 3 +1CL FE3 Fe 1.894 2.138 4 +1CL FE4 Fe 0.000 1.500 5 +1CL FE5 Fe 2.436 -3.783 6 +1CL FE6 Fe 4.012 -1.231 7 +1CL FE7 Fe 1.948 -1.719 8 +1CL FE8 Fe 0.638 -0.394 9 +1CL S2A S 1.894 0.638 10 +1CL S2B S 3.224 -2.507 11 +1CL S3A S 1.500 1.500 12 +1CL S3B S 2.736 -0.443 13 +1CL S4A S 0.394 2.138 14 +1CL S4B S 1.160 -2.995 15 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +1CL S1 FE1 SINGLE NONE 1 +1CL S1 FE2 SINGLE NONE 2 +1CL S1 FE4 SINGLE NONE 3 +1CL S1 FE8 SINGLE BEGINWEDGE 4 +1CL S2A FE1 SINGLE BEGINDASH 5 +1CL S3A FE1 SINGLE BEGINWEDGE 6 +1CL FE2 S2A SINGLE NONE 7 +1CL S4A FE2 SINGLE BEGINWEDGE 8 +1CL FE3 S2A SINGLE NONE 9 +1CL FE3 S3A SINGLE NONE 10 +1CL FE3 S4A SINGLE NONE 11 +1CL FE4 S3A SINGLE NONE 12 +1CL FE4 S4A SINGLE NONE 13 +1CL FE5 S2B SINGLE NONE 14 +1CL FE5 S4B SINGLE NONE 15 +1CL FE6 S2B SINGLE NONE 16 +1CL FE6 S3B SINGLE NONE 17 +1CL FE7 S2B SINGLE NONE 18 +1CL FE7 S3B SINGLE NONE 19 +1CL FE7 S4B SINGLE NONE 20 +1CL FE8 S3B SINGLE NONE 21 +1CL FE8 S4B SINGLE NONE 22 + +_pdbe_chem_comp_substructure.comp_id 1CL +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'[Fe]1[S]2[Fe][S]3[Fe]2[S]1[Fe]3[S@]12[Fe]3[S@]4[Fe]5[S@@]3[Fe]1[S@]5[Fe]42' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8Fe.7S +_pdbe_chem_comp_substructure.substructure_inchikeys JKVMXLBGZBULKV-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +1CL S1 S1 1 +1CL FE1 S1 1 +1CL FE2 S1 1 +1CL FE3 S1 1 +1CL FE4 S1 1 +1CL FE5 S1 1 +1CL FE6 S1 1 +1CL FE7 S1 1 +1CL FE8 S1 1 +1CL S2A S1 1 +1CL S2B S1 1 +1CL S3A S1 1 +1CL S3B S1 1 +1CL S4A S1 1 +1CL S4B S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id 1CL +_pdbe_chem_comp_rdkit_properties.exactmw 671.284 +_pdbe_chem_comp_rdkit_properties.amw 671.229 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 1 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 15 +_pdbe_chem_comp_rdkit_properties.NumAtoms 15 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 15 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 9 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 9 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 9 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 124.723 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.517 +_pdbe_chem_comp_rdkit_properties.CrippenMR 53.137 +_pdbe_chem_comp_rdkit_properties.chi0v 20.235 +_pdbe_chem_comp_rdkit_properties.chi1v 39.278 +_pdbe_chem_comp_rdkit_properties.chi2v 280.500 +_pdbe_chem_comp_rdkit_properties.chi3v 280.500 +_pdbe_chem_comp_rdkit_properties.chi4v 637.062 +_pdbe_chem_comp_rdkit_properties.chi0n 5.686 +_pdbe_chem_comp_rdkit_properties.chi1n 3.175 +_pdbe_chem_comp_rdkit_properties.chi2n 1.833 +_pdbe_chem_comp_rdkit_properties.chi3n 1.833 +_pdbe_chem_comp_rdkit_properties.chi4n 1.298 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.606 +_pdbe_chem_comp_rdkit_properties.kappa1 11.211 +_pdbe_chem_comp_rdkit_properties.kappa2 3.093 +_pdbe_chem_comp_rdkit_properties.kappa3 0.797 +_pdbe_chem_comp_rdkit_properties.Phi 2.312 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +1CL UniChem PDBe 1CL +1CL UniChem PDBe CLF + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +1CL S1 -0.719 0.337 0.795 ETKDGv3 1 +1CL FE1 -1.447 -1.015 -0.834 ETKDGv3 2 +1CL FE2 -1.899 1.539 0.119 ETKDGv3 3 +1CL FE3 -3.917 -0.238 0.043 ETKDGv3 4 +1CL FE4 -1.897 -0.555 1.809 ETKDGv3 5 +1CL FE5 1.975 -0.094 -2.163 ETKDGv3 6 +1CL FE6 3.986 0.833 0.112 ETKDGv3 7 +1CL FE7 2.785 -1.564 -0.004 ETKDGv3 8 +1CL FE8 0.946 0.338 0.784 ETKDGv3 9 +1CL S2A -1.984 -0.287 -0.112 ETKDGv3 10 +1CL S2B 2.005 0.238 -0.406 ETKDGv3 11 +1CL S3A -1.793 -1.021 0.110 ETKDGv3 12 +1CL S3B 1.981 0.404 0.167 ETKDGv3 13 +1CL S4A -2.027 0.236 -0.263 ETKDGv3 14 +1CL S4B 2.005 0.315 -0.155 ETKDGv3 15 loop_ _chem_comp_angle.comp_id @@ -79,164 +300,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1CL FE2 S4A FE3 74.390 3.000 -1CL FE2 S4A FE4 68.460 3.000 -1CL FE3 S4A FE4 73.280 3.000 -1CL S4A FE2 S1 108.320 3.000 -1CL S4A FE2 FE1 105.430 3.000 -1CL S4A FE2 FE3 52.610 3.000 -1CL S4A FE2 FE4 55.940 3.000 -1CL S4A FE2 S2A 102.140 3.000 -1CL S1 FE2 FE1 57.060 3.000 -1CL S1 FE2 FE3 106.890 3.000 -1CL FE1 FE2 FE3 63.990 3.000 -1CL S1 FE2 FE4 55.840 3.000 -1CL FE1 FE2 FE4 62.180 3.000 -1CL FE3 FE2 FE4 61.210 3.000 -1CL S1 FE2 S2A 112.270 3.000 -1CL FE1 FE2 S2A 56.950 3.000 -1CL FE3 FE2 S2A 52.140 3.000 -1CL FE4 FE2 S2A 103.590 3.000 -1CL S4A FE3 S2A 102.680 3.000 -1CL S4A FE3 FE1 97.440 3.000 -1CL S4A FE3 FE2 52.980 3.000 -1CL S4A FE3 FE4 53.730 3.000 -1CL S4A FE3 S3A 105.530 3.000 -1CL FE1 FE3 FE2 54.030 3.000 -1CL FE1 FE3 FE4 56.970 3.000 -1CL FE2 FE3 FE4 56.030 3.000 -1CL FE1 FE3 S3A 52.560 3.000 -1CL FE2 FE3 S3A 96.240 3.000 -1CL FE4 FE3 S3A 53.600 3.000 -1CL S2A FE3 FE1 52.830 3.000 -1CL S2A FE3 FE2 52.320 3.000 -1CL S2A FE3 FE4 99.370 3.000 -1CL S2A FE3 S3A 102.300 3.000 -1CL FE3 S2A FE1 74.890 3.000 -1CL FE3 S2A FE2 73.540 3.000 -1CL FE1 S2A FE2 66.330 3.000 -1CL S4A FE4 S3A 105.380 3.000 -1CL S4A FE4 S1 112.160 3.000 -1CL S4A FE4 FE1 101.830 3.000 -1CL S4A FE4 FE2 55.660 3.000 -1CL S4A FE4 FE3 53.020 3.000 -1CL S1 FE4 FE1 56.830 3.000 -1CL S1 FE4 FE2 60.390 3.000 -1CL FE1 FE4 FE2 58.000 3.000 -1CL S1 FE4 FE3 112.050 3.000 -1CL FE1 FE4 FE3 63.080 3.000 -1CL FE2 FE4 FE3 62.540 3.000 -1CL S3A FE4 S1 106.950 3.000 -1CL S3A FE4 FE1 55.510 3.000 -1CL S3A FE4 FE2 101.990 3.000 -1CL S3A FE4 FE3 54.180 3.000 -1CL FE4 S3A FE1 69.510 3.000 -1CL FE4 S3A FE3 72.230 3.000 -1CL FE1 S3A FE3 74.410 3.000 -1CL S3A FE1 S1 105.700 3.000 -1CL S3A FE1 FE2 102.960 3.000 -1CL S3A FE1 FE3 53.830 3.000 -1CL S3A FE1 FE4 54.980 3.000 -1CL S3A FE1 S2A 101.880 3.000 -1CL S1 FE1 FE2 60.738 3.000 -1CL S1 FE1 FE3 108.530 3.000 -1CL FE2 FE1 FE3 62.070 3.000 -1CL S1 FE1 FE4 56.050 3.000 -1CL FE2 FE1 FE4 59.820 3.000 -1CL FE3 FE1 FE4 60.030 3.000 -1CL S1 FE1 S2A 115.390 3.000 -1CL FE2 FE1 S2A 56.620 3.000 -1CL FE3 FE1 S2A 52.270 3.000 -1CL FE4 FE1 S2A 101.470 3.000 -1CL FE5 S4B FE7 75.960 3.000 -1CL FE5 S4B FE8 95.310 3.000 -1CL FE7 S4B FE8 73.280 3.000 -1CL S4B FE5 FE7 51.680 3.000 -1CL S4B FE5 S2B 103.290 3.000 -1CL FE7 FE5 S2B 52.440 3.000 -1CL S4B FE7 S2B 102.840 3.000 -1CL S4B FE7 FE5 52.360 3.000 -1CL S4B FE7 FE6 118.790 3.000 -1CL S4B FE7 FE8 53.940 3.000 -1CL S4B FE7 S3B 103.220 3.000 -1CL FE5 FE7 FE6 89.820 3.000 -1CL FE5 FE7 FE8 75.670 3.000 -1CL FE6 FE7 FE8 72.900 3.000 -1CL FE5 FE7 S3B 121.450 3.000 -1CL FE6 FE7 S3B 53.220 3.000 -1CL FE8 FE7 S3B 52.660 3.000 -1CL S2B FE7 FE5 51.290 3.000 -1CL S2B FE7 FE6 53.280 3.000 -1CL S2B FE7 FE8 97.800 3.000 -1CL S2B FE7 S3B 105.900 3.000 -1CL FE7 S2B FE5 76.270 3.000 -1CL FE7 S2B FE6 74.090 3.000 -1CL FE5 S2B FE6 119.250 3.000 -1CL S4B FE8 S1 113.250 3.000 -1CL S4B FE8 S3B 103.270 3.000 -1CL S4B FE8 FE7 52.770 3.000 -1CL S1 FE8 S3B 122.530 3.000 -1CL S1 FE8 FE7 122.960 3.000 -1CL S3B FE8 FE7 53.880 3.000 -1CL FE8 S1 FE1 134.560 3.000 -1CL FE8 S1 FE2 75.140 3.000 -1CL FE8 S1 FE4 108.400 3.000 -1CL FE1 S1 FE2 62.200 3.000 -1CL FE1 S1 FE4 67.040 3.000 -1CL FE2 S1 FE4 63.870 3.000 -1CL FE8 S3B FE6 91.200 3.000 -1CL FE8 S3B FE7 73.460 3.000 -1CL FE6 S3B FE7 73.900 3.000 -1CL S3B FE6 FE7 52.900 3.000 -1CL S3B FE6 S2B 104.920 3.000 -1CL FE7 FE6 S2B 52.600 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -1CL var_1 FE4 S4A FE2 S1 -20.331 20.000 3 -1CL var_2 S4A FE2 S2A FE3 -20.340 20.000 3 -1CL var_3 FE4 S4A FE3 S2A -92.279 20.000 3 -1CL var_4 S4A FE3 S3A FE4 -14.557 20.000 3 -1CL var_5 S4A FE3 S2A FE1 89.771 20.000 3 -1CL var_6 FE3 S4A FE4 S3A -14.631 20.000 3 -1CL var_7 S4A FE4 S3A FE1 93.948 20.000 3 -1CL var_8 FE4 S3A FE1 S1 25.138 20.000 3 -1CL var_9 S3A FE1 FE2 S4A -1.161 20.000 3 -1CL var_10 S3A FE1 FE3 S4A 103.883 20.000 3 -1CL var_11 S3A FE1 FE4 S4A -100.659 20.000 3 -1CL var_12 S3A FE1 S2A FE3 19.485 20.000 3 -1CL var_15 S4B FE5 S2B FE7 9.775 20.000 3 -1CL var_17 S4B FE7 S3B FE8 -19.997 20.000 3 -1CL var_18 S4B FE7 S2B FE5 -9.849 20.000 3 -1CL var_20 S4B FE8 S1 FE1 102.241 20.000 3 -1CL var_21 FE8 S1 FE1 S3A -118.460 20.000 3 -1CL var_22 FE8 S1 FE2 S4A -99.235 20.000 3 -1CL var_23 FE8 S1 FE4 S4A 41.541 20.000 3 -1CL var_24 S4B FE8 S3B FE6 92.479 20.000 3 -1CL var_25 FE8 S3B FE6 FE7 -72.392 20.000 3 -1CL var_26 S3B FE6 FE7 S4B 85.132 20.000 3 -1CL var_27 S3B FE6 S2B FE7 -8.433 20.000 3 +1CL S2A FE1 S1 109.495 7.609 +1CL S2A FE1 S3A 109.495 7.609 +1CL S1 FE1 S3A 109.495 7.609 +1CL S1 FE2 S4A 109.495 7.609 +1CL S1 FE2 S2A 109.495 7.609 +1CL S4A FE2 S2A 109.495 7.609 +1CL S3A FE3 S4A 109.495 7.609 +1CL S3A FE3 S2A 109.495 7.609 +1CL S4A FE3 S2A 109.495 7.609 +1CL S1 FE4 S3A 109.495 7.609 +1CL S1 FE4 S4A 109.495 7.609 +1CL S3A FE4 S4A 109.495 7.609 +1CL S2B FE5 S4B 100.221 4.154 +1CL S3B FE6 S2B 119.999 5.0 +1CL S3B FE7 S2B 109.495 7.609 +1CL S3B FE7 S4B 109.495 7.609 +1CL S2B FE7 S4B 109.495 7.609 +1CL S1 FE8 S3B 109.495 7.609 +1CL S1 FE8 S4B 109.495 7.609 +1CL S3B FE8 S4B 109.495 7.609 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -1CL chir_01 S1 FE1 FE2 FE4 negativ -1CL chir_02 S2A FE1 FE2 FE3 positiv -1CL chir_03 S2B FE5 FE6 FE7 negativ -1CL chir_04 S3A FE1 FE3 FE4 positiv -1CL chir_05 S3B FE6 FE7 FE8 positiv -1CL chir_06 S4A FE2 FE3 FE4 negativ -1CL chir_07 S4B FE5 FE7 FE8 negativ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +1CL servalcat 0.4.62 'optimization tool' diff --git a/1/1FH.cif b/1/1FH.cif index 5d6dc28720..74ae59617e 100644 --- a/1/1FH.cif +++ b/1/1FH.cif @@ -7,103 +7,105 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1FH 1FH '12-PHENYLHEME ' NON-POLYMER 85 49 . +1FH 1FH 12-PHENYLHEME NON-POLYMER 84 48 . data_comp_1FH + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1FH O2D O OC -0.500 0.000 0.000 0.000 -1FH CGD C C 0.000 0.005 0.540 -1.129 -1FH O1D O OC -0.500 1.056 0.753 -1.773 -1FH CBD C CH2 0.000 -1.342 0.956 -1.750 -1FH HBD1 H H 0.000 -1.173 1.229 -2.794 -1FH HBD2 H H 0.000 -1.722 1.823 -1.206 -1FH CAD C CH2 0.000 -2.362 -0.182 -1.678 -1FH HAD1 H H 0.000 -2.386 -0.396 -0.607 -1FH HAD2 H H 0.000 -1.839 -0.988 -2.197 -1FH C3D C CR5 0.000 -3.804 -0.075 -2.215 -1FH C4D C CR5 0.000 -4.969 0.415 -1.481 -1FH CHA C C1 0.000 -4.881 0.836 -0.188 -1FH HHA H H 0.000 -3.912 0.804 0.282 -1FH C2D C CR5 0.000 -4.270 -0.418 -3.450 -1FH CMD C CH3 0.000 -3.396 -0.991 -4.561 -1FH HMD3 H H 0.000 -2.380 -0.987 -4.255 -1FH HMD2 H H 0.000 -3.693 -1.986 -4.774 -1FH HMD1 H H 0.000 -3.499 -0.401 -5.437 -1FH C1D C CR5 0.000 -5.710 -0.133 -3.465 -1FH ND N NR5 0.000 -6.140 0.388 -2.243 -1FH CHD C C1 0.000 -6.555 -0.337 -4.510 -1FH HHD H H 0.000 -6.133 -0.743 -5.414 -1FH C4C C C 0.000 -7.936 -0.064 -4.510 -1FH NC N N 0.000 -8.696 0.468 -3.453 -1FH FE FE FE 2.000 -8.019 0.958 -1.700 -1FH C3C C CH1 0.000 -8.776 -0.311 -5.662 -1FH H3C H H 0.000 -8.569 0.703 -6.032 -1FH CAC C C1 0.000 -8.351 -0.848 -6.891 -1FH HAC H H 0.000 -8.058 -0.227 -7.721 -1FH CBC C C2 0.000 -8.335 -2.299 -6.963 -1FH HBC2 H H 0.000 -8.635 -2.938 -6.112 -1FH HBC1 H H 0.000 -8.021 -2.845 -7.871 -1FH C2C C CH1 0.000 -10.066 0.050 -5.391 -1FH H2C H H 0.000 -9.860 1.066 -5.756 -1FH CMC C CH3 0.000 -11.206 -0.104 -6.456 -1FH HMC3 H H 0.000 -10.796 -0.418 -7.384 -1FH HMC2 H H 0.000 -11.914 -0.826 -6.129 -1FH HMC1 H H 0.000 -11.701 0.826 -6.595 -1FH C1C C C 0.000 -10.049 0.557 -3.963 -1FH CHC C C 0.000 -11.209 1.063 -3.184 -1FH CG C CR6 0.000 -12.032 2.107 -3.942 -1FH CD2 C CR16 0.000 -13.303 1.688 -4.489 -1FH HD2 H H 0.000 -13.637 0.666 -4.356 -1FH CE2 C CR16 0.000 -14.102 2.596 -5.190 -1FH HE2 H H 0.000 -15.051 2.267 -5.596 -1FH CZ C CR16 0.000 -13.695 3.939 -5.378 -1FH HZ H H 0.000 -14.328 4.629 -5.922 -1FH CE1 C CR16 0.000 -12.457 4.375 -4.852 -1FH HE1 H H 0.000 -12.139 5.401 -4.993 -1FH CD1 C CR16 0.000 -11.625 3.459 -4.135 -1FH HD1 H H 0.000 -10.677 3.796 -3.734 -1FH C4B C CR5 0.000 -11.087 1.517 -1.792 -1FH NB N NR5 0.000 -9.860 1.528 -1.066 -1FH C3B C CR5 0.000 -12.188 2.048 -0.832 -1FH CAB C C1 0.000 -13.576 2.240 -1.015 -1FH HAB H H 0.000 -14.224 1.389 -0.898 -1FH CBB C C2 0.000 -14.180 3.515 -1.351 -1FH HBB2 H H 0.000 -13.583 4.434 -1.488 -1FH HBB1 H H 0.000 -15.269 3.635 -1.488 -1FH C2B C CR5 0.000 -11.575 2.341 0.369 -1FH CMB C CH3 0.000 -12.270 2.903 1.661 -1FH HMB3 H H 0.000 -13.290 3.131 1.460 -1FH HMB2 H H 0.000 -12.229 2.184 2.444 -1FH HMB1 H H 0.000 -11.781 3.790 1.986 -1FH C1B C CR5 0.000 -10.181 2.021 0.214 -1FH CHB C C1 0.000 -9.315 2.197 1.239 -1FH HHB H H 0.000 -9.709 2.588 2.161 -1FH C4A C CR5 0.000 -7.969 1.916 1.193 -1FH NA N NR5 0.000 -7.286 1.412 0.095 -1FH C3A C CR5 0.000 -7.079 2.133 2.379 -1FH CMA C CH3 0.000 -7.441 2.674 3.793 -1FH HMA3 H H 0.000 -6.593 2.620 4.432 -1FH HMA2 H H 0.000 -7.756 3.687 3.727 -1FH HMA1 H H 0.000 -8.227 2.097 4.215 -1FH C2A C CR5 0.000 -5.825 1.764 2.029 -1FH C1A C CR5 0.000 -5.964 1.309 0.582 -1FH CAA C CH2 0.000 -4.570 1.815 2.958 -1FH HAA1 H H 0.000 -4.175 0.797 2.978 -1FH HAA2 H H 0.000 -4.945 2.078 3.949 -1FH CBA C CH2 0.000 -3.448 2.795 2.553 -1FH HBA1 H H 0.000 -3.432 3.600 3.290 -1FH HBA2 H H 0.000 -3.705 3.205 1.574 -1FH CGA C C 0.000 -2.059 2.129 2.485 -1FH O1A O OC -0.500 -1.726 1.323 3.383 -1FH O2A O OC -0.500 -1.307 2.421 1.529 +1FH FE FE FE FE 2.00 8.478 8.229 4.765 +1FH NA NA N NRD5 0 7.997 9.172 6.379 +1FH NB NB N NRD5 -1 6.672 8.064 4.084 +1FH NC NC N NRD5 0 9.120 7.457 3.119 +1FH ND ND N NRD5 -1 10.300 8.206 5.412 +1FH C1A C1A C CR5 0 8.785 9.958 7.166 +1FH CHA CHA C C1 0 10.157 9.966 7.030 +1FH C4D C4D C CR5 0 10.838 8.917 6.442 +1FH C1B C1B C CR5 0 5.654 8.055 4.998 +1FH CHB CHB C C1 0 5.680 8.718 6.223 +1FH C4A C4A C CR5 0 6.736 9.361 6.831 +1FH C1C C1C C CR5 0 8.455 7.337 1.933 +1FH CHC CHC C C 0 7.074 7.151 1.847 +1FH C4B C4B C CR5 0 6.223 7.302 2.993 +1FH C1D C1D C CR5 0 11.212 7.217 5.153 +1FH CHD CHD C C1 0 11.022 6.345 4.043 +1FH C4C C4C C CR5 0 10.260 6.735 2.973 +1FH C2A C2A C CR5 0 8.021 10.610 8.107 +1FH CAA CAA C CH2 0 8.533 11.557 9.163 +1FH C3A C3A C CR5 0 6.728 10.247 7.883 +1FH CMA CMA C CH3 0 5.529 10.744 8.650 +1FH CBA CBA C CH2 0 8.741 12.995 8.697 +1FH CGA CGA C C 0 9.528 13.861 9.676 +1FH O1A O1A O O 0 8.896 14.437 10.587 +1FH O2A O2A O OC -1 10.764 13.950 9.518 +1FH C2B C2B C CR5 0 4.622 7.244 4.561 +1FH CMB CMB C CH3 0 3.327 6.967 5.280 +1FH C3B C3B C CR5 0 4.943 6.817 3.263 +1FH CAB CAB C C1 0 4.021 5.884 2.569 +1FH CBB CBB C C2 0 3.448 5.939 1.396 +1FH C2C C2C C CH1 0 9.500 7.394 0.818 +1FH CMC CMC C CH3 0 9.706 8.822 0.326 +1FH C3C C3C C CH1 0 10.639 6.583 1.504 +1FH CAC CAC C C1 0 12.042 7.051 1.205 +1FH CBC CBC C C2 0 12.823 6.640 0.247 +1FH C2D C2D C CR5 0 12.275 7.303 6.012 +1FH CMD CMD C CH3 0 13.478 6.397 6.050 +1FH C3D C3D C CR5 0 12.018 8.340 6.855 +1FH CAD CAD C CH2 0 12.876 8.811 8.002 +1FH CBD CBD C CH2 0 13.809 9.971 7.668 +1FH CGD CGD C C 0 14.543 10.555 8.871 +1FH O1D O1D O OC -1 15.727 10.204 9.063 +1FH O2D O2D O O 0 13.924 11.355 9.605 +1FH CG CG C CR6 0 6.511 6.798 0.505 +1FH CD1 CD1 C CR16 0 5.997 7.781 -0.335 +1FH CD2 CD2 C CR16 0 6.528 5.482 0.049 +1FH CE1 CE1 C CR16 0 5.483 7.449 -1.577 +1FH CE2 CE2 C CR16 0 6.012 5.158 -1.194 +1FH CZ CZ C CR16 0 5.494 6.141 -2.005 +1FH HHA HHA H H 0 10.657 10.609 7.514 +1FH HHB HHB H H 0 4.865 8.753 6.702 +1FH HHD HHD H H 0 11.590 5.602 3.921 +1FH HAA1 HAA1 H H 0 9.389 11.217 9.507 +1FH HAA2 HAA2 H H 0 7.920 11.563 9.930 +1FH HMA1 HMA1 H H 0 5.725 10.753 9.600 +1FH HMA2 HMA2 H H 0 4.768 10.164 8.496 +1FH HMA3 HMA3 H H 0 5.308 11.644 8.359 +1FH HBA1 HBA1 H H 0 7.862 13.411 8.545 +1FH HBA2 HBA2 H H 0 9.218 12.983 7.835 +1FH HMB1 HMB1 H H 0 2.629 6.742 4.647 +1FH HMB2 HMB2 H H 0 3.045 7.754 5.774 +1FH HMB3 HMB3 H H 0 3.450 6.228 5.898 +1FH HAB HAB H H 0 3.638 5.212 3.111 +1FH HBB1 HBB1 H H 0 2.849 5.259 1.134 +1FH HBB2 HBB2 H H 0 3.654 6.638 0.800 +1FH H2C H2C H H 0 9.178 6.867 0.038 +1FH HMC1 HMC1 H H 0 10.310 8.826 -0.439 +1FH HMC2 HMC2 H H 0 10.090 9.364 1.040 +1FH HMC3 HMC3 H H 0 8.850 9.206 0.059 +1FH H3C H3C H H 0 10.548 5.633 1.239 +1FH HAC HAC H H 0 12.396 7.723 1.773 +1FH HBC1 HBC1 H H 0 13.693 7.013 0.155 +1FH HBC2 HBC2 H H 0 12.530 5.968 -0.361 +1FH HMD1 HMD1 H H 0 14.280 6.920 6.207 +1FH HMD2 HMD2 H H 0 13.570 5.930 5.204 +1FH HMD3 HMD3 H H 0 13.372 5.747 6.764 +1FH HAD1 HAD1 H H 0 13.415 8.064 8.342 +1FH HAD2 HAD2 H H 0 12.294 9.086 8.745 +1FH HBD1 HBD1 H H 0 13.284 10.688 7.243 +1FH HBD2 HBD2 H H 0 14.476 9.664 7.011 +1FH HD1 HD1 H H 0 5.981 8.678 -0.047 +1FH HD2 HD2 H H 0 6.877 4.802 0.600 +1FH HE1 HE1 H H 0 5.128 8.123 -2.133 +1FH HE2 HE2 H H 0 6.021 4.262 -1.487 +1FH HZ HZ H H 0 5.146 5.919 -2.854 loop_ _chem_comp_tree.comp_id @@ -111,203 +113,293 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -1FH O2D n/a CGD START -1FH CGD O2D CBD . -1FH O1D CGD . . -1FH CBD CGD CAD . -1FH HBD1 CBD . . -1FH HBD2 CBD . . -1FH CAD CBD C3D . -1FH HAD1 CAD . . -1FH HAD2 CAD . . -1FH C3D CAD C2D . -1FH C4D C3D CHA . -1FH CHA C4D HHA . -1FH HHA CHA . . -1FH C2D C3D C1D . -1FH CMD C2D HMD1 . -1FH HMD3 CMD . . -1FH HMD2 CMD . . -1FH HMD1 CMD . . -1FH C1D C2D CHD . -1FH ND C1D . . -1FH CHD C1D C4C . -1FH HHD CHD . . -1FH C4C CHD C3C . -1FH NC C4C FE . -1FH FE NC . . -1FH C3C C4C C2C . -1FH H3C C3C . . -1FH CAC C3C CBC . -1FH HAC CAC . . -1FH CBC CAC HBC1 . -1FH HBC2 CBC . . -1FH HBC1 CBC . . -1FH C2C C3C C1C . -1FH H2C C2C . . -1FH CMC C2C HMC1 . -1FH HMC3 CMC . . -1FH HMC2 CMC . . -1FH HMC1 CMC . . -1FH C1C C2C CHC . -1FH CHC C1C C4B . -1FH CG CHC CD2 . -1FH CD2 CG CE2 . -1FH HD2 CD2 . . -1FH CE2 CD2 CZ . -1FH HE2 CE2 . . -1FH CZ CE2 CE1 . -1FH HZ CZ . . -1FH CE1 CZ CD1 . -1FH HE1 CE1 . . -1FH CD1 CE1 HD1 . -1FH HD1 CD1 . . -1FH C4B CHC C3B . -1FH NB C4B . . -1FH C3B C4B C2B . -1FH CAB C3B CBB . -1FH HAB CAB . . -1FH CBB CAB HBB1 . -1FH HBB2 CBB . . -1FH HBB1 CBB . . -1FH C2B C3B C1B . -1FH CMB C2B HMB1 . -1FH HMB3 CMB . . -1FH HMB2 CMB . . -1FH HMB1 CMB . . -1FH C1B C2B CHB . -1FH CHB C1B C4A . -1FH HHB CHB . . -1FH C4A CHB C3A . -1FH NA C4A . . -1FH C3A C4A C2A . -1FH CMA C3A HMA1 . -1FH HMA3 CMA . . -1FH HMA2 CMA . . -1FH HMA1 CMA . . -1FH C2A C3A CAA . -1FH C1A C2A . . -1FH CAA C2A CBA . -1FH HAA1 CAA . . -1FH HAA2 CAA . . -1FH CBA CAA CGA . -1FH HBA1 CBA . . -1FH HBA2 CBA . . -1FH CGA CBA O2A . -1FH O1A CGA . . -1FH O2A CGA . END -1FH FE NA . ADD -1FH FE NB . ADD -1FH FE ND . ADD -1FH NA C1A . ADD -1FH NB C1B . ADD -1FH NC C1C . ADD -1FH ND C4D . ADD -1FH C1A CHA . ADD -1FH CG CD1 . ADD +1FH O2D n/a CGD START +1FH CGD O2D CBD . +1FH O1D CGD . . +1FH CBD CGD CAD . +1FH HBD1 CBD . . +1FH HBD2 CBD . . +1FH CAD CBD C3D . +1FH HAD1 CAD . . +1FH HAD2 CAD . . +1FH C3D CAD C2D . +1FH C4D C3D CHA . +1FH CHA C4D HHA . +1FH HHA CHA . . +1FH C2D C3D C1D . +1FH CMD C2D HMD1 . +1FH HMD3 CMD . . +1FH HMD2 CMD . . +1FH HMD1 CMD . . +1FH C1D C2D CHD . +1FH ND C1D . . +1FH CHD C1D C4C . +1FH HHD CHD . . +1FH C4C CHD C3C . +1FH NC C4C FE . +1FH FE NC . . +1FH C3C C4C C2C . +1FH H3C C3C . . +1FH CAC C3C CBC . +1FH HAC CAC . . +1FH CBC CAC HBC1 . +1FH HBC2 CBC . . +1FH HBC1 CBC . . +1FH C2C C3C C1C . +1FH H2C C2C . . +1FH CMC C2C HMC1 . +1FH HMC3 CMC . . +1FH HMC2 CMC . . +1FH HMC1 CMC . . +1FH C1C C2C CHC . +1FH CHC C1C C4B . +1FH CG CHC CD2 . +1FH CD2 CG CE2 . +1FH HD2 CD2 . . +1FH CE2 CD2 CZ . +1FH HE2 CE2 . . +1FH CZ CE2 CE1 . +1FH HZ CZ . . +1FH CE1 CZ CD1 . +1FH HE1 CE1 . . +1FH CD1 CE1 HD1 . +1FH HD1 CD1 . . +1FH C4B CHC C3B . +1FH NB C4B . . +1FH C3B C4B C2B . +1FH CAB C3B CBB . +1FH HAB CAB . . +1FH CBB CAB HBB1 . +1FH HBB2 CBB . . +1FH HBB1 CBB . . +1FH C2B C3B C1B . +1FH CMB C2B HMB1 . +1FH HMB3 CMB . . +1FH HMB2 CMB . . +1FH HMB1 CMB . . +1FH C1B C2B CHB . +1FH CHB C1B C4A . +1FH HHB CHB . . +1FH C4A CHB C3A . +1FH NA C4A . . +1FH C3A C4A C2A . +1FH CMA C3A HMA1 . +1FH HMA3 CMA . . +1FH HMA2 CMA . . +1FH HMA1 CMA . . +1FH C2A C3A CAA . +1FH C1A C2A . . +1FH CAA C2A CBA . +1FH HAA1 CAA . . +1FH HAA2 CAA . . +1FH CBA CAA CGA . +1FH HBA1 CBA . . +1FH HBA2 CBA . . +1FH CGA CBA O2A . +1FH O1A CGA . . +1FH O2A CGA . END +1FH FE NA . ADD +1FH FE NB . ADD +1FH FE ND . ADD +1FH NA C1A . ADD +1FH NB C1B . ADD +1FH NC C1C . ADD +1FH ND C4D . ADD +1FH C1A CHA . ADD +1FH CG CD1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1FH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +1FH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +1FH NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>,2|H<1>} +1FH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +1FH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +1FH CHA C(C[5a]C[5a]N[5a])2(H) +1FH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +1FH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +1FH CHB C(C[5a]C[5a]N[5a])2(H) +1FH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +1FH C1C C[5](CC[5a]C[6a])(C[5]C[5]CH)(N[5]C[5]){1|H<1>,2|C<3>} +1FH CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2) +1FH C4B C[5a](C[5a]C[5a]C)(CC[6a]C[5])(N[5a]C[5a]){1|C<3>,1|C<4>} +1FH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +1FH CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +1FH C4C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +1FH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +1FH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +1FH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +1FH CMA C(C[5a]C[5a]2)(H)3 +1FH CBA C(CC[5a]HH)(COO)(H)2 +1FH CGA C(CCHH)(O)2 +1FH O1A O(CCO) +1FH O2A O(CCO) +1FH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +1FH CMB C(C[5a]C[5a]2)(H)3 +1FH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +1FH CAB C(C[5a]C[5a]2)(CHH)(H) +1FH CBB C(CC[5a]H)(H)2 +1FH C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +1FH CMC C(C[5]C[5]2H)(H)3 +1FH C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCH)(H){1|C<3>} +1FH CAC C(C[5]C[5]2H)(CHH)(H) +1FH CBC C(CC[5]H)(H)2 +1FH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +1FH CMD C(C[5a]C[5a]2)(H)3 +1FH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +1FH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +1FH CBD C(CC[5a]HH)(COO)(H)2 +1FH CGD C(CCHH)(O)2 +1FH O1D O(CCO) +1FH O2D O(CCO) +1FH CG C[6a](C[6a]C[6a]H)2(CC[5a]C[5]){1|C<3>,2|H<1>} +1FH CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1FH CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +1FH CE1 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +1FH CE2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +1FH CZ C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +1FH HHA H(CC[5a]2) +1FH HHB H(CC[5a]2) +1FH HHD H(CC[5a]C[5]) +1FH HAA1 H(CC[5a]CH) +1FH HAA2 H(CC[5a]CH) +1FH HMA1 H(CC[5a]HH) +1FH HMA2 H(CC[5a]HH) +1FH HMA3 H(CC[5a]HH) +1FH HBA1 H(CCCH) +1FH HBA2 H(CCCH) +1FH HMB1 H(CC[5a]HH) +1FH HMB2 H(CC[5a]HH) +1FH HMB3 H(CC[5a]HH) +1FH HAB H(CC[5a]C) +1FH HBB1 H(CCH) +1FH HBB2 H(CCH) +1FH H2C H(C[5]C[5]2C) +1FH HMC1 H(CC[5]HH) +1FH HMC2 H(CC[5]HH) +1FH HMC3 H(CC[5]HH) +1FH H3C H(C[5]C[5]2C) +1FH HAC H(CC[5]C) +1FH HBC1 H(CCH) +1FH HBC2 H(CCH) +1FH HMD1 H(CC[5a]HH) +1FH HMD2 H(CC[5a]HH) +1FH HMD3 H(CC[5a]HH) +1FH HAD1 H(CC[5a]CH) +1FH HAD2 H(CC[5a]CH) +1FH HBD1 H(CCCH) +1FH HBD2 H(CCCH) +1FH HD1 H(C[6a]C[6a]2) +1FH HD2 H(C[6a]C[6a]2) +1FH HE1 H(C[6a]C[6a]2) +1FH HE2 H(C[6a]C[6a]2) +1FH HZ H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1FH FE NA single 2.090 0.020 2.090 0.020 -1FH FE NB single 2.090 0.020 2.090 0.020 -1FH FE NC single 1.855 0.020 1.855 0.020 -1FH FE ND single 2.090 0.020 2.090 0.020 -1FH NA C1A single 1.337 0.020 1.337 0.020 -1FH NA C4A double 1.337 0.020 1.337 0.020 -1FH NB C1B single 1.337 0.020 1.337 0.020 -1FH NB C4B single 1.337 0.020 1.337 0.020 -1FH NC C1C double 1.260 0.020 1.260 0.020 -1FH NC C4C single 1.330 0.020 1.330 0.020 -1FH ND C4D single 1.337 0.020 1.337 0.020 -1FH ND C1D single 1.337 0.020 1.337 0.020 -1FH C1A CHA double 1.483 0.020 1.483 0.020 -1FH C1A C2A single 1.490 0.020 1.490 0.020 -1FH CHA C4D single 1.483 0.020 1.483 0.020 -1FH HHA CHA single 1.082 0.013 0.975 0.010 -1FH C4D C3D double 1.490 0.020 1.490 0.020 -1FH CHB C1B double 1.483 0.020 1.483 0.020 -1FH C1B C2B single 1.490 0.020 1.490 0.020 -1FH C4A CHB single 1.483 0.020 1.483 0.020 -1FH HHB CHB single 1.082 0.013 0.975 0.010 -1FH C3A C4A single 1.490 0.020 1.490 0.020 -1FH CHC C1C single 1.460 0.020 1.460 0.020 -1FH C1C C2C single 1.500 0.020 1.500 0.020 -1FH C4B CHC double 1.490 0.020 1.490 0.020 -1FH CG CHC single 1.500 0.020 1.500 0.020 -1FH C3B C4B single 1.490 0.020 1.490 0.020 -1FH CHD C1D single 1.483 0.020 1.483 0.020 -1FH C1D C2D double 1.490 0.020 1.490 0.020 -1FH C4C CHD double 1.340 0.020 1.340 0.020 -1FH HHD CHD single 1.082 0.013 0.975 0.010 -1FH C3C C4C single 1.500 0.020 1.500 0.020 -1FH CAA C2A single 1.510 0.020 1.510 0.020 -1FH C2A C3A double 1.490 0.020 1.490 0.020 -1FH CBA CAA single 1.524 0.020 1.524 0.020 -1FH HAA1 CAA single 1.089 0.010 0.989 0.005 -1FH HAA2 CAA single 1.089 0.010 0.989 0.005 -1FH CMA C3A single 1.506 0.020 1.506 0.020 -1FH HMA1 CMA single 1.089 0.010 0.989 0.005 -1FH HMA2 CMA single 1.089 0.010 0.989 0.005 -1FH HMA3 CMA single 1.089 0.010 0.989 0.005 -1FH CGA CBA single 1.510 0.020 1.510 0.020 -1FH HBA1 CBA single 1.089 0.010 0.989 0.005 -1FH HBA2 CBA single 1.089 0.010 0.989 0.005 -1FH O1A CGA deloc 1.250 0.020 1.250 0.020 -1FH O2A CGA deloc 1.250 0.020 1.250 0.020 -1FH CMB C2B single 1.506 0.020 1.506 0.020 -1FH C2B C3B double 1.490 0.020 1.490 0.020 -1FH HMB1 CMB single 1.089 0.010 0.989 0.005 -1FH HMB2 CMB single 1.089 0.010 0.989 0.005 -1FH HMB3 CMB single 1.089 0.010 0.989 0.005 -1FH CAB C3B single 1.483 0.020 1.483 0.020 -1FH CBB CAB double 1.320 0.020 1.320 0.020 -1FH HAB CAB single 1.082 0.013 0.975 0.010 -1FH HBB1 CBB single 1.082 0.013 0.975 0.010 -1FH HBB2 CBB single 1.082 0.013 0.975 0.010 -1FH CMC C2C single 1.524 0.020 1.524 0.020 -1FH C2C C3C single 1.524 0.020 1.524 0.020 -1FH H2C C2C single 1.089 0.010 0.989 0.005 -1FH HMC1 CMC single 1.089 0.010 0.989 0.005 -1FH HMC2 CMC single 1.089 0.010 0.989 0.005 -1FH HMC3 CMC single 1.089 0.010 0.989 0.005 -1FH CAC C3C single 1.510 0.020 1.510 0.020 -1FH H3C C3C single 1.089 0.010 0.989 0.005 -1FH CBC CAC double 1.320 0.020 1.320 0.020 -1FH HAC CAC single 1.082 0.013 0.975 0.010 -1FH HBC1 CBC single 1.082 0.013 0.975 0.010 -1FH HBC2 CBC single 1.082 0.013 0.975 0.010 -1FH CMD C2D single 1.506 0.020 1.506 0.020 -1FH C2D C3D single 1.490 0.020 1.490 0.020 -1FH HMD1 CMD single 1.089 0.010 0.989 0.005 -1FH HMD2 CMD single 1.089 0.010 0.989 0.005 -1FH HMD3 CMD single 1.089 0.010 0.989 0.005 -1FH C3D CAD single 1.510 0.020 1.510 0.020 -1FH CAD CBD single 1.524 0.020 1.524 0.020 -1FH HAD1 CAD single 1.089 0.010 0.989 0.005 -1FH HAD2 CAD single 1.089 0.010 0.989 0.005 -1FH CBD CGD single 1.510 0.020 1.510 0.020 -1FH HBD1 CBD single 1.089 0.010 0.989 0.005 -1FH HBD2 CBD single 1.089 0.010 0.989 0.005 -1FH O1D CGD deloc 1.250 0.020 1.250 0.020 -1FH CGD O2D deloc 1.250 0.020 1.250 0.020 -1FH CG CD1 double 1.390 0.020 1.390 0.020 -1FH CD2 CG single 1.390 0.020 1.390 0.020 -1FH CD1 CE1 single 1.390 0.020 1.390 0.020 -1FH HD1 CD1 single 1.082 0.013 0.975 0.010 -1FH CE2 CD2 double 1.390 0.020 1.390 0.020 -1FH HD2 CD2 single 1.082 0.013 0.975 0.010 -1FH CE1 CZ double 1.390 0.020 1.390 0.020 -1FH HE1 CE1 single 1.082 0.013 0.975 0.010 -1FH CZ CE2 single 1.390 0.020 1.390 0.020 -1FH HE2 CE2 single 1.082 0.013 0.975 0.010 -1FH HZ CZ single 1.082 0.013 0.975 0.010 +1FH FE NA SING n 1.92 0.01 1.92 0.01 +1FH FE NB SING n 1.92 0.01 1.92 0.01 +1FH FE NC SING n 1.92 0.01 1.92 0.01 +1FH FE ND SING n 1.92 0.01 1.92 0.01 +1FH NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +1FH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +1FH NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +1FH NB C4B SINGLE y 1.359 0.0200 1.359 0.0200 +1FH NC C1C SINGLE n 1.366 0.0100 1.366 0.0100 +1FH NC C4C DOUBLE n 1.357 0.0200 1.357 0.0200 +1FH ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +1FH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +1FH C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +1FH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +1FH CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +1FH C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +1FH C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +1FH C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +1FH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +1FH C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +1FH C1C CHC DOUBLE n 1.387 0.0165 1.387 0.0165 +1FH C1C C2C SINGLE n 1.522 0.0116 1.522 0.0116 +1FH CHC C4B SINGLE n 1.404 0.0200 1.404 0.0200 +1FH CHC CG SINGLE n 1.494 0.0100 1.494 0.0100 +1FH C4B C3B DOUBLE y 1.382 0.0111 1.382 0.0111 +1FH C1D CHD DOUBLE n 1.435 0.0190 1.435 0.0190 +1FH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +1FH CHD C4C SINGLE n 1.385 0.0200 1.385 0.0200 +1FH C4C C3C SINGLE n 1.519 0.0136 1.519 0.0136 +1FH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +1FH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +1FH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +1FH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +1FH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +1FH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +1FH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +1FH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +1FH C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +1FH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +1FH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +1FH C2C CMC SINGLE n 1.521 0.0100 1.521 0.0100 +1FH C2C C3C SINGLE n 1.542 0.0200 1.542 0.0200 +1FH C3C CAC SINGLE n 1.503 0.0100 1.503 0.0100 +1FH CAC CBC DOUBLE n 1.297 0.0200 1.297 0.0200 +1FH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +1FH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +1FH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +1FH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +1FH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +1FH CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +1FH CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +1FH CG CD1 DOUBLE y 1.391 0.0100 1.391 0.0100 +1FH CG CD2 SINGLE y 1.391 0.0100 1.391 0.0100 +1FH CD1 CE1 SINGLE y 1.385 0.0100 1.385 0.0100 +1FH CD2 CE2 DOUBLE y 1.385 0.0100 1.385 0.0100 +1FH CE1 CZ DOUBLE y 1.376 0.0130 1.376 0.0130 +1FH CE2 CZ SINGLE y 1.376 0.0130 1.376 0.0130 +1FH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +1FH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +1FH CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +1FH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +1FH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +1FH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +1FH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +1FH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +1FH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +1FH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +1FH C2C H2C SINGLE n 1.092 0.0100 0.995 0.0101 +1FH CMC HMC1 SINGLE n 1.092 0.0100 0.975 0.0200 +1FH CMC HMC2 SINGLE n 1.092 0.0100 0.975 0.0200 +1FH CMC HMC3 SINGLE n 1.092 0.0100 0.975 0.0200 +1FH C3C H3C SINGLE n 1.092 0.0100 0.990 0.0200 +1FH CAC HAC SINGLE n 1.085 0.0150 0.948 0.0200 +1FH CBC HBC1 SINGLE n 1.085 0.0150 0.951 0.0200 +1FH CBC HBC2 SINGLE n 1.085 0.0150 0.951 0.0200 +1FH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +1FH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +1FH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +1FH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +1FH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +1FH CD1 HD1 SINGLE n 1.085 0.0150 0.942 0.0169 +1FH CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0169 +1FH CE1 HE1 SINGLE n 1.085 0.0150 0.943 0.0175 +1FH CE2 HE2 SINGLE n 1.085 0.0150 0.943 0.0175 +1FH CZ HZ SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -316,174 +408,166 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1FH O2D CGD O1D 123.000 3.000 -1FH O2D CGD CBD 118.500 3.000 -1FH O1D CGD CBD 118.500 3.000 -1FH CGD CBD HBD1 109.470 3.000 -1FH CGD CBD HBD2 109.470 3.000 -1FH CGD CBD CAD 109.470 3.000 -1FH HBD1 CBD HBD2 107.900 3.000 -1FH HBD1 CBD CAD 109.470 3.000 -1FH HBD2 CBD CAD 109.470 3.000 -1FH CBD CAD HAD1 109.470 3.000 -1FH CBD CAD HAD2 109.470 3.000 -1FH CBD CAD C3D 109.470 3.000 -1FH HAD1 CAD HAD2 107.900 3.000 -1FH HAD1 CAD C3D 109.470 3.000 -1FH HAD2 CAD C3D 109.470 3.000 -1FH CAD C3D C4D 126.000 3.000 -1FH CAD C3D C2D 126.000 3.000 -1FH C4D C3D C2D 108.000 3.000 -1FH C3D C4D CHA 117.000 3.000 -1FH C3D C4D ND 108.000 3.000 -1FH CHA C4D ND 108.000 3.000 -1FH C4D CHA HHA 120.000 3.000 -1FH C4D CHA C1A 120.000 3.000 -1FH HHA CHA C1A 120.000 3.000 -1FH C3D C2D CMD 126.000 3.000 -1FH C3D C2D C1D 108.000 3.000 -1FH CMD C2D C1D 126.000 3.000 -1FH C2D CMD HMD3 109.470 3.000 -1FH C2D CMD HMD2 109.470 3.000 -1FH C2D CMD HMD1 109.470 3.000 -1FH HMD3 CMD HMD2 109.470 3.000 -1FH HMD3 CMD HMD1 109.470 3.000 -1FH HMD2 CMD HMD1 109.470 3.000 -1FH C2D C1D ND 108.000 3.000 -1FH C2D C1D CHD 117.000 3.000 -1FH ND C1D CHD 108.000 3.000 -1FH C1D ND FE 126.000 3.000 -1FH C1D ND C4D 108.000 3.000 -1FH FE ND C4D 126.000 3.000 -1FH C1D CHD HHD 120.000 3.000 -1FH C1D CHD C4C 120.000 3.000 -1FH HHD CHD C4C 120.000 3.000 -1FH CHD C4C NC 116.500 3.000 -1FH CHD C4C C3C 120.000 3.000 -1FH NC C4C C3C 116.500 3.000 -1FH C4C NC FE 120.000 3.000 -1FH C4C NC C1C 120.000 3.000 -1FH FE NC C1C 120.000 3.000 -1FH NC FE NA 180.000 3.000 -1FH NC FE NB 90.000 3.000 -1FH NC FE ND 90.000 3.000 -1FH NA FE NB 90.000 3.000 -1FH NA FE ND 90.000 3.000 -1FH NB FE ND 180.000 3.000 -1FH C4C C3C H3C 108.810 3.000 -1FH C4C C3C CAC 109.470 3.000 -1FH C4C C3C C2C 109.470 3.000 -1FH H3C C3C CAC 108.810 3.000 -1FH H3C C3C C2C 108.340 3.000 -1FH CAC C3C C2C 109.470 3.000 -1FH C3C CAC HAC 120.000 3.000 -1FH C3C CAC CBC 120.000 3.000 -1FH HAC CAC CBC 120.000 3.000 -1FH CAC CBC HBC2 120.000 3.000 -1FH CAC CBC HBC1 120.000 3.000 -1FH HBC2 CBC HBC1 120.000 3.000 -1FH C3C C2C H2C 108.340 3.000 -1FH C3C C2C CMC 111.000 3.000 -1FH C3C C2C C1C 109.470 3.000 -1FH H2C C2C CMC 108.340 3.000 -1FH H2C C2C C1C 108.810 3.000 -1FH CMC C2C C1C 109.470 3.000 -1FH C2C CMC HMC3 109.470 3.000 -1FH C2C CMC HMC2 109.470 3.000 -1FH C2C CMC HMC1 109.470 3.000 -1FH HMC3 CMC HMC2 109.470 3.000 -1FH HMC3 CMC HMC1 109.470 3.000 -1FH HMC2 CMC HMC1 109.470 3.000 -1FH C2C C1C CHC 120.000 3.000 -1FH C2C C1C NC 116.500 3.000 -1FH CHC C1C NC 116.500 3.000 -1FH C1C CHC CG 120.000 3.000 -1FH C1C CHC C4B 120.000 3.000 -1FH CG CHC C4B 120.000 3.000 -1FH CHC CG CD2 120.000 3.000 -1FH CHC CG CD1 120.000 3.000 -1FH CD2 CG CD1 120.000 3.000 -1FH CG CD2 HD2 120.000 3.000 -1FH CG CD2 CE2 120.000 3.000 -1FH HD2 CD2 CE2 120.000 3.000 -1FH CD2 CE2 HE2 120.000 3.000 -1FH CD2 CE2 CZ 120.000 3.000 -1FH HE2 CE2 CZ 120.000 3.000 -1FH CE2 CZ HZ 120.000 3.000 -1FH CE2 CZ CE1 120.000 3.000 -1FH HZ CZ CE1 120.000 3.000 -1FH CZ CE1 HE1 120.000 3.000 -1FH CZ CE1 CD1 120.000 3.000 -1FH HE1 CE1 CD1 120.000 3.000 -1FH CE1 CD1 HD1 120.000 3.000 -1FH CE1 CD1 CG 120.000 3.000 -1FH HD1 CD1 CG 120.000 3.000 -1FH CHC C4B NB 126.000 3.000 -1FH CHC C4B C3B 117.000 3.000 -1FH NB C4B C3B 108.000 3.000 -1FH C4B NB FE 126.000 3.000 -1FH C4B NB C1B 108.000 3.000 -1FH FE NB C1B 126.000 3.000 -1FH C4B C3B CAB 117.000 3.000 -1FH C4B C3B C2B 108.000 3.000 -1FH CAB C3B C2B 117.000 3.000 -1FH C3B CAB HAB 120.000 3.000 -1FH C3B CAB CBB 120.000 3.000 -1FH HAB CAB CBB 120.000 3.000 -1FH CAB CBB HBB2 120.000 3.000 -1FH CAB CBB HBB1 120.000 3.000 -1FH HBB2 CBB HBB1 120.000 3.000 -1FH C3B C2B CMB 126.000 3.000 -1FH C3B C2B C1B 108.000 3.000 -1FH CMB C2B C1B 126.000 3.000 -1FH C2B CMB HMB3 109.470 3.000 -1FH C2B CMB HMB2 109.470 3.000 -1FH C2B CMB HMB1 109.470 3.000 -1FH HMB3 CMB HMB2 109.470 3.000 -1FH HMB3 CMB HMB1 109.470 3.000 -1FH HMB2 CMB HMB1 109.470 3.000 -1FH C2B C1B CHB 117.000 3.000 -1FH C2B C1B NB 108.000 3.000 -1FH CHB C1B NB 108.000 3.000 -1FH C1B CHB HHB 120.000 3.000 -1FH C1B CHB C4A 120.000 3.000 -1FH HHB CHB C4A 120.000 3.000 -1FH CHB C4A NA 108.000 3.000 -1FH CHB C4A C3A 117.000 3.000 -1FH NA C4A C3A 108.000 3.000 -1FH C4A NA FE 126.000 3.000 -1FH C4A NA C1A 108.000 3.000 -1FH FE NA C1A 126.000 3.000 -1FH C4A C3A CMA 126.000 3.000 -1FH C4A C3A C2A 108.000 3.000 -1FH CMA C3A C2A 126.000 3.000 -1FH C3A CMA HMA3 109.470 3.000 -1FH C3A CMA HMA2 109.470 3.000 -1FH C3A CMA HMA1 109.470 3.000 -1FH HMA3 CMA HMA2 109.470 3.000 -1FH HMA3 CMA HMA1 109.470 3.000 -1FH HMA2 CMA HMA1 109.470 3.000 -1FH C3A C2A C1A 108.000 3.000 -1FH C3A C2A CAA 126.000 3.000 -1FH C1A C2A CAA 126.000 3.000 -1FH C2A C1A NA 108.000 3.000 -1FH C2A C1A CHA 117.000 3.000 -1FH NA C1A CHA 108.000 3.000 -1FH C2A CAA HAA1 109.470 3.000 -1FH C2A CAA HAA2 109.470 3.000 -1FH C2A CAA CBA 109.470 3.000 -1FH HAA1 CAA HAA2 107.900 3.000 -1FH HAA1 CAA CBA 109.470 3.000 -1FH HAA2 CAA CBA 109.470 3.000 -1FH CAA CBA HBA1 109.470 3.000 -1FH CAA CBA HBA2 109.470 3.000 -1FH CAA CBA CGA 109.470 3.000 -1FH HBA1 CBA HBA2 107.900 3.000 -1FH HBA1 CBA CGA 109.470 3.000 -1FH HBA2 CBA CGA 109.470 3.000 -1FH CBA CGA O1A 118.500 3.000 -1FH CBA CGA O2A 118.500 3.000 -1FH O1A CGA O2A 123.000 3.000 +1FH C1A NA C4A 105.249 3.00 +1FH C1B NB C4B 106.536 1.50 +1FH C1C NC C4C 108.295 1.50 +1FH C4D ND C1D 105.249 3.00 +1FH NA C1A CHA 122.751 3.00 +1FH NA C1A C2A 108.743 1.50 +1FH CHA C1A C2A 128.506 3.00 +1FH C1A CHA C4D 124.237 3.00 +1FH C1A CHA HHA 117.882 3.00 +1FH C4D CHA HHA 117.882 3.00 +1FH ND C4D CHA 122.751 3.00 +1FH ND C4D C3D 108.743 1.50 +1FH CHA C4D C3D 128.506 3.00 +1FH NB C1B CHB 122.475 3.00 +1FH NB C1B C2B 109.295 1.50 +1FH CHB C1B C2B 128.230 3.00 +1FH C1B CHB C4A 124.237 3.00 +1FH C1B CHB HHB 117.882 3.00 +1FH C4A CHB HHB 117.882 3.00 +1FH NA C4A CHB 122.751 3.00 +1FH NA C4A C3A 108.743 1.50 +1FH CHB C4A C3A 128.506 3.00 +1FH NC C1C CHC 123.906 1.50 +1FH NC C1C C2C 111.932 2.95 +1FH CHC C1C C2C 124.161 3.00 +1FH C1C CHC C4B 124.667 3.00 +1FH C1C CHC CG 118.678 3.00 +1FH C4B CHC CG 116.655 3.00 +1FH NB C4B CHC 123.105 3.00 +1FH NB C4B C3B 108.613 1.50 +1FH CHC C4B C3B 128.283 3.00 +1FH ND C1D CHD 122.751 3.00 +1FH ND C1D C2D 108.743 1.50 +1FH CHD C1D C2D 128.506 3.00 +1FH C1D CHD C4C 126.280 3.00 +1FH C1D CHD HHD 116.999 3.00 +1FH C4C CHD HHD 116.721 1.50 +1FH NC C4C CHD 123.989 3.00 +1FH NC C4C C3C 111.891 2.95 +1FH CHD C4C C3C 124.120 3.00 +1FH C1A C2A CAA 125.377 3.00 +1FH C1A C2A C3A 108.632 3.00 +1FH CAA C2A C3A 125.990 1.50 +1FH C2A CAA CBA 113.932 3.00 +1FH C2A CAA HAA1 109.001 1.50 +1FH C2A CAA HAA2 109.001 1.50 +1FH CBA CAA HAA1 108.631 1.50 +1FH CBA CAA HAA2 108.631 1.50 +1FH HAA1 CAA HAA2 107.419 2.31 +1FH C4A C3A C2A 108.632 3.00 +1FH C4A C3A CMA 126.624 1.50 +1FH C2A C3A CMA 124.744 3.00 +1FH C3A CMA HMA1 109.572 1.50 +1FH C3A CMA HMA2 109.572 1.50 +1FH C3A CMA HMA3 109.572 1.50 +1FH HMA1 CMA HMA2 109.322 1.87 +1FH HMA1 CMA HMA3 109.322 1.87 +1FH HMA2 CMA HMA3 109.322 1.87 +1FH CAA CBA CGA 114.716 3.00 +1FH CAA CBA HBA1 108.790 1.50 +1FH CAA CBA HBA2 108.790 1.50 +1FH CGA CBA HBA1 108.586 1.50 +1FH CGA CBA HBA2 108.586 1.50 +1FH HBA1 CBA HBA2 107.505 1.50 +1FH CBA CGA O1A 117.968 3.00 +1FH CBA CGA O2A 117.968 3.00 +1FH O1A CGA O2A 124.063 1.82 +1FH C1B C2B CMB 126.775 1.50 +1FH C1B C2B C3B 108.190 3.00 +1FH CMB C2B C3B 125.034 3.00 +1FH C2B CMB HMB1 109.572 1.50 +1FH C2B CMB HMB2 109.572 1.50 +1FH C2B CMB HMB3 109.572 1.50 +1FH HMB1 CMB HMB2 109.322 1.87 +1FH HMB1 CMB HMB3 109.322 1.87 +1FH HMB2 CMB HMB3 109.322 1.87 +1FH C4B C3B C2B 107.366 3.00 +1FH C4B C3B CAB 127.221 3.00 +1FH C2B C3B CAB 125.413 3.00 +1FH C3B CAB CBB 127.109 3.00 +1FH C3B CAB HAB 116.019 1.61 +1FH CBB CAB HAB 116.872 2.59 +1FH CAB CBB HBB1 119.970 1.50 +1FH CAB CBB HBB2 119.970 1.50 +1FH HBB1 CBB HBB2 120.061 1.50 +1FH C1C C2C CMC 111.549 3.00 +1FH C1C C2C C3C 103.889 3.00 +1FH C1C C2C H2C 108.563 1.50 +1FH CMC C2C C3C 113.530 3.00 +1FH CMC C2C H2C 106.927 3.00 +1FH C3C C2C H2C 108.266 1.50 +1FH C2C CMC HMC1 109.886 1.50 +1FH C2C CMC HMC2 109.886 1.50 +1FH C2C CMC HMC3 109.886 1.50 +1FH HMC1 CMC HMC2 109.374 2.18 +1FH HMC1 CMC HMC3 109.374 2.18 +1FH HMC2 CMC HMC3 109.374 2.18 +1FH C4C C3C C2C 103.889 3.00 +1FH C4C C3C CAC 110.222 2.67 +1FH C4C C3C H3C 109.201 1.50 +1FH C2C C3C CAC 112.109 2.35 +1FH C2C C3C H3C 108.093 2.02 +1FH CAC C3C H3C 109.134 1.50 +1FH C3C CAC CBC 125.641 2.71 +1FH C3C CAC HAC 117.486 3.00 +1FH CBC CAC HAC 116.873 2.52 +1FH CAC CBC HBC1 120.079 1.91 +1FH CAC CBC HBC2 120.089 1.91 +1FH HBC1 CBC HBC2 119.852 1.50 +1FH C1D C2D CMD 126.624 1.50 +1FH C1D C2D C3D 108.632 3.00 +1FH CMD C2D C3D 124.744 3.00 +1FH C2D CMD HMD1 109.572 1.50 +1FH C2D CMD HMD2 109.572 1.50 +1FH C2D CMD HMD3 109.572 1.50 +1FH HMD1 CMD HMD2 109.322 1.87 +1FH HMD1 CMD HMD3 109.322 1.87 +1FH HMD2 CMD HMD3 109.322 1.87 +1FH C4D C3D C2D 108.632 3.00 +1FH C4D C3D CAD 125.377 3.00 +1FH C2D C3D CAD 125.990 1.50 +1FH C3D CAD CBD 113.932 3.00 +1FH C3D CAD HAD1 109.001 1.50 +1FH C3D CAD HAD2 109.001 1.50 +1FH CBD CAD HAD1 108.631 1.50 +1FH CBD CAD HAD2 108.631 1.50 +1FH HAD1 CAD HAD2 107.419 2.31 +1FH CAD CBD CGD 114.716 3.00 +1FH CAD CBD HBD1 108.790 1.50 +1FH CAD CBD HBD2 108.790 1.50 +1FH CGD CBD HBD1 108.586 1.50 +1FH CGD CBD HBD2 108.586 1.50 +1FH HBD1 CBD HBD2 107.505 1.50 +1FH CBD CGD O1D 117.968 3.00 +1FH CBD CGD O2D 117.968 3.00 +1FH O1D CGD O2D 124.063 1.82 +1FH CHC CG CD1 120.789 1.50 +1FH CHC CG CD2 120.779 1.50 +1FH CD1 CG CD2 118.423 1.50 +1FH CG CD1 CE1 120.632 1.50 +1FH CG CD1 HD1 119.687 1.50 +1FH CE1 CD1 HD1 119.681 1.50 +1FH CG CD2 CE2 120.632 1.50 +1FH CG CD2 HD2 119.687 1.50 +1FH CE2 CD2 HD2 119.681 1.50 +1FH CD1 CE1 CZ 120.207 1.50 +1FH CD1 CE1 HE1 119.841 1.50 +1FH CZ CE1 HE1 119.952 1.50 +1FH CD2 CE2 CZ 120.207 1.50 +1FH CD2 CE2 HE2 119.841 1.50 +1FH CZ CE2 HE2 119.952 1.50 +1FH CE1 CZ CE2 119.899 1.50 +1FH CE1 CZ HZ 120.050 1.50 +1FH CE2 CZ HZ 120.050 1.50 +1FH NB FE NC 90.0 5.0 +1FH NB FE NA 90.0 5.0 +1FH NB FE ND 180.0 5.0 +1FH NC FE NA 180.0 5.0 +1FH NC FE ND 90.0 5.0 +1FH NA FE ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -495,59 +579,82 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1FH var_1 O2D CGD CBD CAD -48.827 20.000 3 -1FH var_2 CGD CBD CAD C3D 179.921 20.000 3 -1FH var_3 CBD CAD C3D C2D 92.611 20.000 2 -1FH CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -1FH var_4 C3D C4D CHA C1A 180.000 20.000 1 -1FH CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -1FH var_5 C3D C2D CMD HMD1 -125.406 20.000 1 -1FH CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -1FH CONST_4 C2D C1D ND FE 180.000 0.000 0 -1FH CONST_5 C1D ND C4D C3D 0.000 0.000 0 -1FH var_6 C2D C1D CHD C4C 180.000 20.000 1 -1FH var_7 C1D CHD C4C C3C 180.000 20.000 1 -1FH CONST_6 CHD C4C NC FE 0.000 0.000 0 -1FH CONST_7 C4C NC C1C C2C 0.000 0.000 0 -1FH var_8 C1C NC FE NB 0.000 20.000 1 -1FH var_9 C4A NA FE NB 0.000 20.000 1 -1FH var_10 C4B NB FE NC 0.000 20.000 1 -1FH var_11 C1D ND FE NC 0.000 20.000 1 -1FH var_12 CHD C4C C3C C2C 180.000 20.000 3 -1FH var_13 C4C C3C CAC CBC 86.332 20.000 1 -1FH CONST_8 C3C CAC CBC HBC1 -179.991 0.000 0 -1FH var_14 C4C C3C C2C C1C 0.000 20.000 3 -1FH var_15 C3C C2C CMC HMC1 -125.594 20.000 3 -1FH var_16 C3C C2C C1C CHC 180.000 20.000 3 -1FH var_17 C2C C1C CHC C4B 180.000 20.000 1 -1FH var_18 C1C CHC CG CD2 104.743 20.000 1 -1FH CONST_9 CHC CG CD1 CE1 180.000 0.000 0 -1FH CONST_10 CHC CG CD2 CE2 180.000 0.000 0 -1FH CONST_11 CG CD2 CE2 CZ 0.000 0.000 0 -1FH CONST_12 CD2 CE2 CZ CE1 0.000 0.000 0 -1FH CONST_13 CE2 CZ CE1 CD1 0.000 0.000 0 -1FH CONST_14 CZ CE1 CD1 CG 0.000 0.000 0 -1FH var_19 C1C CHC C4B C3B 180.000 20.000 1 -1FH CONST_15 CHC C4B NB FE 0.000 0.000 0 -1FH CONST_16 C4B NB C1B C2B 0.000 0.000 0 -1FH CONST_17 CHC C4B C3B C2B 180.000 0.000 0 -1FH var_20 C4B C3B CAB CBB -97.608 20.000 1 -1FH CONST_18 C3B CAB CBB HBB1 179.992 0.000 0 -1FH CONST_19 C4B C3B C2B C1B 0.000 0.000 0 -1FH var_21 C3B C2B CMB HMB1 -125.805 20.000 1 -1FH CONST_20 C3B C2B C1B CHB 180.000 0.000 0 -1FH var_22 C2B C1B CHB C4A 180.000 20.000 1 -1FH var_23 C1B CHB C4A C3A 180.000 20.000 1 -1FH CONST_21 CHB C4A NA FE 0.000 0.000 0 -1FH CONST_22 C4A NA C1A C2A 0.000 0.000 0 -1FH CONST_23 CHB C4A C3A C2A 180.000 0.000 0 -1FH var_24 C4A C3A CMA HMA1 54.722 20.000 1 -1FH CONST_24 C4A C3A C2A CAA 180.000 0.000 0 -1FH CONST_25 C3A C2A C1A NA 0.000 0.000 0 -1FH var_25 C2A C1A CHA C4D 180.000 20.000 1 -1FH var_26 C3A C2A CAA CBA -114.982 20.000 2 -1FH var_27 C2A CAA CBA CGA -128.143 20.000 3 -1FH var_28 CAA CBA CGA O2A 137.740 20.000 3 +1FH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +1FH const_65 C3A C4A NA C1A 0.000 0.0 1 +1FH sp2_sp2_89 C2C C1C CHC C4B 180.000 5.0 2 +1FH sp2_sp2_92 NC C1C CHC CG 180.000 5.0 2 +1FH sp2_sp3_5 CHC C1C C2C CMC -60.000 20.0 6 +1FH sp2_sp2_93 C3B C4B CHC C1C 180.000 5.0 2 +1FH sp2_sp2_96 NB C4B CHC CG 180.000 5.0 2 +1FH sp2_sp2_97 CD1 CG CHC C1C 180.000 5.0 2 +1FH sp2_sp2_100 CD2 CG CHC C4B 180.000 5.0 2 +1FH const_25 C2B C3B C4B NB 0.000 0.0 1 +1FH const_28 CAB C3B C4B CHC 0.000 0.0 1 +1FH sp2_sp2_101 C2D C1D CHD C4C 180.000 5.0 2 +1FH sp2_sp2_104 ND C1D CHD HHD 180.000 5.0 2 +1FH const_41 ND C1D C2D C3D 0.000 0.0 1 +1FH const_44 CHD C1D C2D CMD 0.000 0.0 1 +1FH sp2_sp2_105 C3C C4C CHD C1D 180.000 5.0 2 +1FH sp2_sp2_108 NC C4C CHD HHD 180.000 5.0 2 +1FH sp2_sp3_11 CHD C4C C3C CAC -60.000 20.0 6 +1FH sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 +1FH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +1FH const_10 CAA C2A C3A CMA 0.000 0.0 1 +1FH sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +1FH sp2_sp3_19 C4A C3A CMA HMA1 150.000 20.0 6 +1FH const_67 C3B C4B NB C1B 0.000 0.0 1 +1FH const_15 C2B C1B NB C4B 0.000 0.0 1 +1FH sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +1FH sp2_sp3_31 C1B C2B CMB HMB1 150.000 20.0 6 +1FH const_21 C1B C2B C3B C4B 0.000 0.0 1 +1FH const_24 CMB C2B C3B CAB 0.000 0.0 1 +1FH sp2_sp2_109 C4B C3B CAB CBB 180.000 5.0 2 +1FH sp2_sp2_112 C2B C3B CAB HAB 180.000 5.0 2 +1FH sp2_sp2_113 C3B CAB CBB HBB1 180.000 5.0 2 +1FH sp2_sp2_116 HAB CAB CBB HBB2 180.000 5.0 2 +1FH sp3_sp3_19 C1C C2C CMC HMC1 180.000 10.0 3 +1FH sp3_sp3_5 CMC C2C C3C CAC 60.000 10.0 3 +1FH sp2_sp2_29 C2C C1C NC C4C 0.000 5.0 1 +1FH sp2_sp2_69 C3C C4C NC C1C 0.000 5.0 1 +1FH sp2_sp3_37 CBC CAC C3C C4C 0.000 20.0 6 +1FH sp2_sp2_117 C3C CAC CBC HBC1 180.000 5.0 2 +1FH sp2_sp2_120 HAC CAC CBC HBC2 180.000 5.0 2 +1FH sp2_sp3_43 C1D C2D CMD HMD1 150.000 20.0 6 +1FH const_37 C1D C2D C3D C4D 0.000 0.0 1 +1FH const_40 CMD C2D C3D CAD 0.000 0.0 1 +1FH sp2_sp3_50 C4D C3D CAD CBD -90.000 20.0 6 +1FH sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 +1FH sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 +1FH const_71 C2D C1D ND C4D 0.000 0.0 1 +1FH const_31 C3D C4D ND C1D 0.000 0.0 1 +1FH const_45 CE1 CD1 CG CD2 0.000 0.0 1 +1FH const_48 HD1 CD1 CG CHC 0.000 0.0 1 +1FH const_121 CE2 CD2 CG CD1 0.000 0.0 1 +1FH const_124 HD2 CD2 CG CHC 0.000 0.0 1 +1FH const_49 CG CD1 CE1 CZ 0.000 0.0 1 +1FH const_52 HD1 CD1 CE1 HE1 0.000 0.0 1 +1FH const_61 CG CD2 CE2 CZ 0.000 0.0 1 +1FH const_64 HD2 CD2 CE2 HE2 0.000 0.0 1 +1FH const_53 CD1 CE1 CZ CE2 0.000 0.0 1 +1FH const_56 HE1 CE1 CZ HZ 0.000 0.0 1 +1FH const_57 CD2 CE2 CZ CE1 0.000 0.0 1 +1FH const_60 HE2 CE2 CZ HZ 0.000 0.0 1 +1FH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +1FH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +1FH sp2_sp2_73 C2A C1A CHA C4D 180.000 5.0 2 +1FH sp2_sp2_76 NA C1A CHA HHA 180.000 5.0 2 +1FH sp2_sp2_77 C3D C4D CHA C1A 180.000 5.0 2 +1FH sp2_sp2_80 ND C4D CHA HHA 180.000 5.0 2 +1FH const_33 C2D C3D C4D ND 0.000 0.0 1 +1FH const_36 CAD C3D C4D CHA 0.000 0.0 1 +1FH const_17 NB C1B C2B C3B 0.000 0.0 1 +1FH const_20 CHB C1B C2B CMB 0.000 0.0 1 +1FH sp2_sp2_81 C2B C1B CHB C4A 180.000 5.0 2 +1FH sp2_sp2_84 NB C1B CHB HHB 180.000 5.0 2 +1FH sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 +1FH sp2_sp2_88 NA C4A CHB HHB 180.000 5.0 2 +1FH const_11 C2A C3A C4A NA 0.000 0.0 1 +1FH const_14 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -557,109 +664,147 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1FH chir_01 C2C C1C CMC C3C positiv -1FH chir_02 C3C C4C C2C CAC positiv -1FH chir_03 FE NC NA NB cross2 +1FH chir_1 C2C C1C C3C CMC positive +1FH chir_2 C3C C4C C2C CAC negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1FH plan-1 NA 0.020 -1FH plan-1 FE 0.020 -1FH plan-1 C1A 0.020 -1FH plan-1 C4A 0.020 -1FH plan-1 C2A 0.020 -1FH plan-1 C3A 0.020 -1FH plan-1 CHA 0.020 -1FH plan-1 CHB 0.020 -1FH plan-1 CAA 0.020 -1FH plan-1 CMA 0.020 -1FH plan-1 HHA 0.020 -1FH plan-1 HHB 0.020 -1FH plan-2 NB 0.020 -1FH plan-2 FE 0.020 -1FH plan-2 C1B 0.020 -1FH plan-2 C4B 0.020 -1FH plan-2 C2B 0.020 -1FH plan-2 C3B 0.020 -1FH plan-2 CHB 0.020 -1FH plan-2 CHC 0.020 -1FH plan-2 CMB 0.020 -1FH plan-2 CAB 0.020 -1FH plan-2 HHB 0.020 -1FH plan-2 HAB 0.020 -1FH plan-3 NC 0.020 -1FH plan-3 FE 0.020 -1FH plan-3 C1C 0.020 -1FH plan-3 C4C 0.020 -1FH plan-4 ND 0.020 -1FH plan-4 FE 0.020 -1FH plan-4 C4D 0.020 -1FH plan-4 C1D 0.020 -1FH plan-4 C2D 0.020 -1FH plan-4 C3D 0.020 -1FH plan-4 CHA 0.020 -1FH plan-4 CHD 0.020 -1FH plan-4 CMD 0.020 -1FH plan-4 CAD 0.020 -1FH plan-4 HHA 0.020 -1FH plan-4 HHD 0.020 -1FH plan-5 CHA 0.020 -1FH plan-5 C1A 0.020 -1FH plan-5 C4D 0.020 -1FH plan-5 HHA 0.020 -1FH plan-6 CHB 0.020 -1FH plan-6 C1B 0.020 -1FH plan-6 C4A 0.020 -1FH plan-6 HHB 0.020 -1FH plan-7 C1C 0.020 -1FH plan-7 NC 0.020 -1FH plan-7 CHC 0.020 -1FH plan-7 C2C 0.020 -1FH plan-8 CHC 0.020 -1FH plan-8 C1C 0.020 -1FH plan-8 C4B 0.020 -1FH plan-8 CG 0.020 -1FH plan-9 CHD 0.020 -1FH plan-9 C1D 0.020 -1FH plan-9 C4C 0.020 -1FH plan-9 HHD 0.020 -1FH plan-10 C4C 0.020 -1FH plan-10 NC 0.020 -1FH plan-10 CHD 0.020 -1FH plan-10 C3C 0.020 -1FH plan-10 HHD 0.020 -1FH plan-11 CGA 0.020 -1FH plan-11 CBA 0.020 -1FH plan-11 O1A 0.020 -1FH plan-11 O2A 0.020 -1FH plan-12 CAB 0.020 -1FH plan-12 C3B 0.020 -1FH plan-12 CBB 0.020 -1FH plan-12 HAB 0.020 -1FH plan-12 HBB1 0.020 -1FH plan-12 HBB2 0.020 -1FH plan-13 CAC 0.020 -1FH plan-13 C3C 0.020 -1FH plan-13 CBC 0.020 -1FH plan-13 HAC 0.020 -1FH plan-13 HBC1 0.020 -1FH plan-13 HBC2 0.020 -1FH plan-14 CGD 0.020 -1FH plan-14 CBD 0.020 -1FH plan-14 O1D 0.020 -1FH plan-14 O2D 0.020 -1FH plan-15 CG 0.020 -1FH plan-15 CHC 0.020 -1FH plan-15 CD1 0.020 -1FH plan-15 CD2 0.020 -1FH plan-15 CE1 0.020 -1FH plan-15 CE2 0.020 -1FH plan-15 CZ 0.020 -1FH plan-15 HD1 0.020 -1FH plan-15 HD2 0.020 -1FH plan-15 HE1 0.020 -1FH plan-15 HE2 0.020 -1FH plan-15 HZ 0.020 +1FH plan-1 C1A 0.020 +1FH plan-1 C2A 0.020 +1FH plan-1 C3A 0.020 +1FH plan-1 C4A 0.020 +1FH plan-1 CAA 0.020 +1FH plan-1 CHA 0.020 +1FH plan-1 CHB 0.020 +1FH plan-1 CMA 0.020 +1FH plan-1 NA 0.020 +1FH plan-2 C1B 0.020 +1FH plan-2 C2B 0.020 +1FH plan-2 C3B 0.020 +1FH plan-2 C4B 0.020 +1FH plan-2 CAB 0.020 +1FH plan-2 CHB 0.020 +1FH plan-2 CHC 0.020 +1FH plan-2 CMB 0.020 +1FH plan-2 NB 0.020 +1FH plan-3 C1D 0.020 +1FH plan-3 C2D 0.020 +1FH plan-3 C3D 0.020 +1FH plan-3 C4D 0.020 +1FH plan-3 CAD 0.020 +1FH plan-3 CHA 0.020 +1FH plan-3 CHD 0.020 +1FH plan-3 CMD 0.020 +1FH plan-3 ND 0.020 +1FH plan-4 CD1 0.020 +1FH plan-4 CD2 0.020 +1FH plan-4 CE1 0.020 +1FH plan-4 CE2 0.020 +1FH plan-4 CG 0.020 +1FH plan-4 CHC 0.020 +1FH plan-4 CZ 0.020 +1FH plan-4 HD1 0.020 +1FH plan-4 HD2 0.020 +1FH plan-4 HE1 0.020 +1FH plan-4 HE2 0.020 +1FH plan-4 HZ 0.020 +1FH plan-5 C1A 0.020 +1FH plan-5 C4D 0.020 +1FH plan-5 CHA 0.020 +1FH plan-5 HHA 0.020 +1FH plan-6 C1B 0.020 +1FH plan-6 C4A 0.020 +1FH plan-6 CHB 0.020 +1FH plan-6 HHB 0.020 +1FH plan-7 C1C 0.020 +1FH plan-7 C2C 0.020 +1FH plan-7 CHC 0.020 +1FH plan-7 NC 0.020 +1FH plan-8 C1C 0.020 +1FH plan-8 C4B 0.020 +1FH plan-8 CG 0.020 +1FH plan-8 CHC 0.020 +1FH plan-9 C1D 0.020 +1FH plan-9 C4C 0.020 +1FH plan-9 CHD 0.020 +1FH plan-9 HHD 0.020 +1FH plan-10 C3C 0.020 +1FH plan-10 C4C 0.020 +1FH plan-10 CHD 0.020 +1FH plan-10 NC 0.020 +1FH plan-11 CBA 0.020 +1FH plan-11 CGA 0.020 +1FH plan-11 O1A 0.020 +1FH plan-11 O2A 0.020 +1FH plan-12 C3B 0.020 +1FH plan-12 CAB 0.020 +1FH plan-12 CBB 0.020 +1FH plan-12 HAB 0.020 +1FH plan-13 CAB 0.020 +1FH plan-13 CBB 0.020 +1FH plan-13 HBB1 0.020 +1FH plan-13 HBB2 0.020 +1FH plan-14 C3C 0.020 +1FH plan-14 CAC 0.020 +1FH plan-14 CBC 0.020 +1FH plan-14 HAC 0.020 +1FH plan-15 CAC 0.020 +1FH plan-15 CBC 0.020 +1FH plan-15 HBC1 0.020 +1FH plan-15 HBC2 0.020 +1FH plan-16 CBD 0.020 +1FH plan-16 CGD 0.020 +1FH plan-16 O1D 0.020 +1FH plan-16 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1FH ring-1 NA YES +1FH ring-1 C1A YES +1FH ring-1 C4A YES +1FH ring-1 C2A YES +1FH ring-1 C3A YES +1FH ring-2 NC NO +1FH ring-2 C1C NO +1FH ring-2 C4C NO +1FH ring-2 C2C NO +1FH ring-2 C3C NO +1FH ring-3 NB YES +1FH ring-3 C1B YES +1FH ring-3 C4B YES +1FH ring-3 C2B YES +1FH ring-3 C3B YES +1FH ring-4 ND YES +1FH ring-4 C4D YES +1FH ring-4 C1D YES +1FH ring-4 C2D YES +1FH ring-4 C3D YES +1FH ring-5 CG YES +1FH ring-5 CD1 YES +1FH ring-5 CD2 YES +1FH ring-5 CE1 YES +1FH ring-5 CE2 YES +1FH ring-5 CZ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1FH acedrg 290 "dictionary generator" +1FH acedrg_database 12 "data source" +1FH rdkit 2019.09.1 "Chemoinformatics tool" +1FH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +1FH servalcat 0.4.62 'optimization tool' diff --git a/1/1PT.cif b/1/1PT.cif index 9edc934d03..46e2023638 100644 --- a/1/1PT.cif +++ b/1/1PT.cif @@ -7,41 +7,43 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1PT 1PT 'CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATIN' NON-POLYMER 23 9 . +1PT 1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) NON-POLYMER 22 8 . data_comp_1PT + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1PT H62 H H 0.000 -0.003 -0.003 -0.008 -1PT C6 C CH2 0.000 -0.718 0.738 0.356 -1PT H61 H H 0.000 -1.464 0.244 0.983 -1PT C1 C CH1 0.000 -1.408 1.355 -0.814 -1PT H1 H H 0.000 -0.656 1.853 -1.443 -1PT N1 N NT2 0.000 -2.167 0.324 -1.676 -1PT H12 H H 0.000 -2.677 -0.337 -1.068 -1PT H11 H H 0.000 -1.501 -0.198 -2.269 -1PT C5 C CH2 0.000 0.038 1.829 1.200 -1PT H51 H H 0.000 0.823 2.301 0.606 -1PT H52 H H 0.000 0.478 1.387 2.097 -1PT C4 C CH2 0.000 -1.054 2.932 1.623 -1PT H41 H H 0.000 -0.543 3.741 2.149 -1PT H42 H H 0.000 -1.777 2.463 2.295 -1PT C3 C CH2 0.000 -1.773 3.489 0.417 -1PT H31 H H 0.000 -1.049 4.007 -0.217 -1PT H32 H H 0.000 -2.532 4.197 0.754 -1PT C2 C CH1 0.000 -2.427 2.387 -0.365 -1PT H2 H H 0.000 -3.166 1.892 0.279 -1PT N2 N NT2 0.000 -3.143 2.900 -1.630 -1PT H22 H H 0.000 -2.550 3.591 -2.118 -1PT H21 H H 0.000 -4.043 3.339 -1.374 -1PT PT PT PT 2.000 -3.484 1.320 -2.850 +1PT PT PT PT PT 0.00 0.042 2.035 2.394 +1PT N1 N1 N N32 0 -1.849 2.597 2.081 +1PT N2 N2 N N32 0 0.611 3.269 0.929 +1PT C1 C1 C CH1 0 -1.755 3.819 1.263 +1PT C2 C2 C CH1 0 -0.631 3.603 0.208 +1PT C3 C3 C CH2 0 -0.493 4.826 -0.708 +1PT C4 C4 C CH2 0 -1.815 5.233 -1.372 +1PT C5 C5 C CH2 0 -2.946 5.413 -0.349 +1PT C6 C6 C CH2 0 -3.077 4.204 0.586 +1PT H11 H11 H H 0 -2.289 2.749 2.836 +1PT H12 H12 H H 0 -2.259 1.926 1.662 +1PT H21 H21 H H 0 1.208 2.901 0.387 +1PT H22 H22 H H 0 0.993 3.975 1.312 +1PT H1 H1 H H 0 -1.485 4.565 1.857 +1PT H2 H2 H H 0 -0.877 2.824 -0.355 +1PT H31 H31 H H 0 0.168 4.624 -1.408 +1PT H32 H32 H H 0 -0.148 5.583 -0.182 +1PT H41 H41 H H 0 -2.075 4.547 -2.024 +1PT H42 H42 H H 0 -1.684 6.076 -1.859 +1PT H51 H51 H H 0 -3.794 5.543 -0.827 +1PT H52 H52 H H 0 -2.774 6.219 0.185 +1PT H61 H61 H H 0 -3.740 4.408 1.284 +1PT H62 H62 H H 0 -3.411 3.432 0.074 loop_ _chem_comp_tree.comp_id @@ -49,65 +51,93 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -1PT H62 n/a C6 START -1PT C6 H62 C5 . -1PT H61 C6 . . -1PT C1 C6 N1 . -1PT H1 C1 . . -1PT N1 C1 H11 . -1PT H12 N1 . . -1PT H11 N1 . . -1PT C5 C6 C4 . -1PT H51 C5 . . -1PT H52 C5 . . -1PT C4 C5 C3 . -1PT H41 C4 . . -1PT H42 C4 . . -1PT C3 C4 C2 . -1PT H31 C3 . . -1PT H32 C3 . . -1PT C2 C3 N2 . -1PT H2 C2 . . -1PT N2 C2 PT . -1PT H22 N2 . . -1PT H21 N2 . . -1PT PT N2 . END -1PT PT N1 . ADD -1PT C1 C2 . ADD +1PT H62 n/a C6 START +1PT C6 H62 C5 . +1PT H61 C6 . . +1PT C1 C6 N1 . +1PT H1 C1 . . +1PT N1 C1 H11 . +1PT H12 N1 . . +1PT H11 N1 . . +1PT C5 C6 C4 . +1PT H51 C5 . . +1PT H52 C5 . . +1PT C4 C5 C3 . +1PT H41 C4 . . +1PT H42 C4 . . +1PT C3 C4 C2 . +1PT H31 C3 . . +1PT H32 C3 . . +1PT C2 C3 N2 . +1PT H2 C2 . . +1PT N2 C2 PT . +1PT H22 N2 . . +1PT H21 N2 . . +1PT PT N2 . END +1PT PT N1 . ADD +1PT C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1PT N1 N(C[6]C[6]2H)(H)2 +1PT N2 N(C[6]C[6]2H)(H)2 +1PT C1 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHH)(H){1|C<4>,4|H<1>} +1PT C2 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NHH)(H){1|C<4>,4|H<1>} +1PT C3 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +1PT C4 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +1PT C5 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +1PT C6 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +1PT H11 H(NC[6]H) +1PT H12 H(NC[6]H) +1PT H21 H(NC[6]H) +1PT H22 H(NC[6]H) +1PT H1 H(C[6]C[6]2N) +1PT H2 H(C[6]C[6]2N) +1PT H31 H(C[6]C[6]2H) +1PT H32 H(C[6]C[6]2H) +1PT H41 H(C[6]C[6]2H) +1PT H42 H(C[6]C[6]2H) +1PT H51 H(C[6]C[6]2H) +1PT H52 H(C[6]C[6]2H) +1PT H61 H(C[6]C[6]2H) +1PT H62 H(C[6]C[6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1PT PT N1 single 2.035 0.020 2.035 0.020 -1PT PT N2 single 2.035 0.020 2.035 0.020 -1PT N1 C1 single 1.475 0.020 1.475 0.020 -1PT H11 N1 single 1.036 0.016 0.914 0.007 -1PT H12 N1 single 1.036 0.016 0.914 0.007 -1PT N2 C2 single 1.475 0.020 1.475 0.020 -1PT H21 N2 single 1.036 0.016 0.914 0.007 -1PT H22 N2 single 1.036 0.016 0.914 0.007 -1PT C1 C2 single 1.524 0.020 1.524 0.020 -1PT C1 C6 single 1.524 0.020 1.524 0.020 -1PT H1 C1 single 1.089 0.010 0.989 0.005 -1PT C2 C3 single 1.524 0.020 1.524 0.020 -1PT H2 C2 single 1.089 0.010 0.989 0.005 -1PT C3 C4 single 1.524 0.020 1.524 0.020 -1PT H31 C3 single 1.089 0.010 0.989 0.005 -1PT H32 C3 single 1.089 0.010 0.989 0.005 -1PT C4 C5 single 1.524 0.020 1.524 0.020 -1PT H41 C4 single 1.089 0.010 0.989 0.005 -1PT H42 C4 single 1.089 0.010 0.989 0.005 -1PT C5 C6 single 1.524 0.020 1.524 0.020 -1PT H51 C5 single 1.089 0.010 0.989 0.005 -1PT H52 C5 single 1.089 0.010 0.989 0.005 -1PT H61 C6 single 1.089 0.010 0.989 0.005 -1PT C6 H62 single 1.089 0.010 0.989 0.005 +1PT PT N1 SING n 1.99 0.03 1.99 0.03 +1PT PT N2 SING n 1.99 0.03 1.99 0.03 +1PT N1 C1 SINGLE n 1.471 0.0117 1.471 0.0117 +1PT N2 C2 SINGLE n 1.471 0.0117 1.471 0.0117 +1PT C1 C2 SINGLE n 1.525 0.0200 1.525 0.0200 +1PT C1 C6 SINGLE n 1.526 0.0100 1.526 0.0100 +1PT C2 C3 SINGLE n 1.526 0.0100 1.526 0.0100 +1PT C3 C4 SINGLE n 1.527 0.0109 1.527 0.0109 +1PT C4 C5 SINGLE n 1.513 0.0200 1.513 0.0200 +1PT C5 C6 SINGLE n 1.527 0.0109 1.527 0.0109 +1PT N1 H11 SINGLE n 1.018 0.0520 0.886 0.0200 +1PT N1 H12 SINGLE n 1.018 0.0520 0.886 0.0200 +1PT N2 H21 SINGLE n 1.018 0.0520 0.886 0.0200 +1PT N2 H22 SINGLE n 1.018 0.0520 0.886 0.0200 +1PT C1 H1 SINGLE n 1.092 0.0100 0.990 0.0198 +1PT C2 H2 SINGLE n 1.092 0.0100 0.990 0.0198 +1PT C3 H31 SINGLE n 1.092 0.0100 0.984 0.0109 +1PT C3 H32 SINGLE n 1.092 0.0100 0.984 0.0109 +1PT C4 H41 SINGLE n 1.092 0.0100 0.982 0.0133 +1PT C4 H42 SINGLE n 1.092 0.0100 0.982 0.0133 +1PT C5 H51 SINGLE n 1.092 0.0100 0.982 0.0133 +1PT C5 H52 SINGLE n 1.092 0.0100 0.982 0.0133 +1PT C6 H61 SINGLE n 1.092 0.0100 0.984 0.0109 +1PT C6 H62 SINGLE n 1.092 0.0100 0.984 0.0109 loop_ _chem_comp_angle.comp_id @@ -116,55 +146,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1PT H62 C6 H61 107.900 3.000 -1PT H62 C6 C1 109.470 3.000 -1PT H62 C6 C5 109.470 3.000 -1PT H61 C6 C1 109.470 3.000 -1PT H61 C6 C5 109.470 3.000 -1PT C1 C6 C5 111.000 3.000 -1PT C6 C1 H1 108.340 3.000 -1PT C6 C1 N1 109.500 3.000 -1PT C6 C1 C2 111.000 3.000 -1PT H1 C1 N1 109.500 3.000 -1PT H1 C1 C2 108.340 3.000 -1PT N1 C1 C2 109.500 3.000 -1PT C1 N1 H12 109.500 3.000 -1PT C1 N1 H11 109.500 3.000 -1PT C1 N1 PT 109.500 3.000 -1PT H12 N1 H11 109.500 3.000 -1PT H12 N1 PT 109.500 3.000 -1PT H11 N1 PT 109.500 3.000 -1PT C6 C5 H51 109.470 3.000 -1PT C6 C5 H52 109.470 3.000 -1PT C6 C5 C4 111.000 3.000 -1PT H51 C5 H52 107.900 3.000 -1PT H51 C5 C4 109.470 3.000 -1PT H52 C5 C4 109.470 3.000 -1PT C5 C4 H41 109.470 3.000 -1PT C5 C4 H42 109.470 3.000 -1PT C5 C4 C3 111.000 3.000 -1PT H41 C4 H42 107.900 3.000 -1PT H41 C4 C3 109.470 3.000 -1PT H42 C4 C3 109.470 3.000 -1PT C4 C3 H31 109.470 3.000 -1PT C4 C3 H32 109.470 3.000 -1PT C4 C3 C2 111.000 3.000 -1PT H31 C3 H32 107.900 3.000 -1PT H31 C3 C2 109.470 3.000 -1PT H32 C3 C2 109.470 3.000 -1PT C3 C2 H2 108.340 3.000 -1PT C3 C2 N2 109.500 3.000 -1PT C3 C2 C1 111.000 3.000 -1PT H2 C2 N2 109.500 3.000 -1PT H2 C2 C1 108.340 3.000 -1PT N2 C2 C1 109.500 3.000 -1PT C2 N2 H22 109.500 3.000 -1PT C2 N2 H21 109.500 3.000 -1PT C2 N2 PT 109.500 3.000 -1PT H22 N2 H21 109.500 3.000 -1PT H22 N2 PT 109.500 3.000 -1PT H21 N2 PT 109.500 3.000 -1PT N2 PT N1 90.000 3.000 +1PT PT N1 C1 109.47 5.0 +1PT PT N1 H11 109.47 5.0 +1PT PT N1 H12 109.47 5.0 +1PT PT N2 C2 109.47 5.0 +1PT PT N2 H21 109.47 5.0 +1PT PT N2 H22 109.47 5.0 +1PT C1 N1 H11 110.717 3.00 +1PT C1 N1 H12 110.717 3.00 +1PT H11 N1 H12 108.175 3.00 +1PT C2 N2 H21 110.717 3.00 +1PT C2 N2 H22 110.717 3.00 +1PT H21 N2 H22 108.175 3.00 +1PT N1 C1 C2 110.708 2.71 +1PT N1 C1 C6 110.576 3.00 +1PT N1 C1 H1 108.463 1.50 +1PT C2 C1 C6 109.253 1.50 +1PT C2 C1 H1 108.430 1.50 +1PT C6 C1 H1 108.227 1.50 +1PT N2 C2 C1 110.708 2.71 +1PT N2 C2 C3 110.576 3.00 +1PT N2 C2 H2 108.463 1.50 +1PT C1 C2 C3 109.253 1.50 +1PT C1 C2 H2 108.430 1.50 +1PT C3 C2 H2 108.227 1.50 +1PT C2 C3 C4 112.207 1.50 +1PT C2 C3 H31 109.126 1.50 +1PT C2 C3 H32 109.126 1.50 +1PT C4 C3 H31 109.465 1.50 +1PT C4 C3 H32 109.465 1.50 +1PT H31 C3 H32 108.064 1.50 +1PT C3 C4 C5 111.327 1.50 +1PT C3 C4 H41 109.346 1.50 +1PT C3 C4 H42 109.346 1.50 +1PT C5 C4 H41 109.360 1.50 +1PT C5 C4 H42 109.360 1.50 +1PT H41 C4 H42 108.037 1.50 +1PT C4 C5 C6 111.327 1.50 +1PT C4 C5 H51 109.360 1.50 +1PT C4 C5 H52 109.360 1.50 +1PT C6 C5 H51 109.346 1.50 +1PT C6 C5 H52 109.346 1.50 +1PT H51 C5 H52 108.037 1.50 +1PT C1 C6 C5 112.207 1.50 +1PT C1 C6 H61 109.126 1.50 +1PT C1 C6 H62 109.126 1.50 +1PT C5 C6 H61 109.465 1.50 +1PT C5 C6 H62 109.465 1.50 +1PT H61 C6 H62 108.064 1.50 +1PT N1 PT N2 87.217 6.535 loop_ _chem_comp_tor.comp_id @@ -176,16 +206,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1PT var_1 H62 C6 C1 N1 60.000 20.000 3 -1PT var_2 C6 C1 C2 C3 60.000 20.000 3 -1PT var_3 C6 C1 N1 PT 150.000 20.000 1 -1PT var_4 H62 C6 C5 C4 180.000 20.000 3 -1PT var_5 C6 C5 C4 C3 -60.000 20.000 3 -1PT var_6 C5 C4 C3 C2 60.000 20.000 3 -1PT var_7 C4 C3 C2 N2 180.000 20.000 3 -1PT var_8 C3 C2 N2 PT 150.000 20.000 1 -1PT var_9 C2 N2 PT N1 0.000 20.000 1 -1PT var_10 C1 N1 PT N2 0.000 20.000 1 +1PT sp3_sp3_46 C2 C1 N1 H11 180.000 10.0 3 +1PT sp3_sp3_52 C1 C2 N2 H21 180.000 10.0 3 +1PT sp3_sp3_5 N1 C1 C2 N2 60.000 10.0 3 +1PT sp3_sp3_61 N1 C1 C6 C5 60.000 10.0 3 +1PT sp3_sp3_13 N2 C2 C3 C4 180.000 10.0 3 +1PT sp3_sp3_19 C2 C3 C4 C5 60.000 10.0 3 +1PT sp3_sp3_28 C3 C4 C5 C6 -60.000 10.0 3 +1PT sp3_sp3_37 C4 C5 C6 C1 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -195,6 +223,34 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1PT chir_01 C1 N1 C2 C6 negativ -1PT chir_02 C2 N2 C1 C3 negativ -1PT chir_03 PT N2 . N1 cross1 +1PT chir_1 C1 N1 C2 C6 negative +1PT chir_2 C2 N2 C1 C3 negative + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1PT ring-1 C1 NO +1PT ring-1 C2 NO +1PT ring-1 C3 NO +1PT ring-1 C4 NO +1PT ring-1 C5 NO +1PT ring-1 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1PT acedrg 288 "dictionary generator" +1PT acedrg_database 12 "data source" +1PT rdkit 2019.09.1 "Chemoinformatics tool" +1PT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +1PT servalcat 0.4.62 'optimization tool' diff --git a/2/2FH.cif b/2/2FH.cif index 50b1b501d0..d19c957a03 100644 --- a/2/2FH.cif +++ b/2/2FH.cif @@ -7,101 +7,103 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2FH 2FH '2-PHENYLHEME ' NON-POLYMER 83 49 . +2FH 2FH 2-PHENYLHEME NON-POLYMER 82 48 . data_comp_2FH + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2FH O2D O OC -0.500 -4.885 -3.440 -2.795 -2FH CGD C C 0.000 -4.971 -3.342 -1.551 -2FH O1D O OC -0.500 -6.063 -3.556 -0.980 -2FH CBD C CH2 0.000 -3.757 -2.967 -0.740 -2FH HBD1 H H 0.000 -3.533 -3.766 -0.030 -2FH HBD2 H H 0.000 -3.956 -2.042 -0.194 -2FH CAD C CH2 0.000 -2.563 -2.763 -1.674 -2FH HAD1 H H 0.000 -2.789 -1.965 -2.384 -2FH HAD2 H H 0.000 -2.366 -3.688 -2.219 -2FH C3D C CR5 0.000 -1.349 -2.387 -0.863 -2FH C2D C CR5 0.000 -0.428 -3.272 -0.322 -2FH CMD C CH3 0.000 -0.466 -4.773 -0.444 -2FH HMD3 H H 0.000 -0.929 -5.041 -1.358 -2FH HMD2 H H 0.000 0.522 -5.154 -0.423 -2FH HMD1 H H 0.000 -1.018 -5.179 0.364 -2FH C1D C CR5 0.000 0.537 -2.532 0.352 -2FH CHD C C1 0.000 1.467 -2.733 1.374 -2FH HHD H H 0.000 1.468 -3.706 1.836 -2FH C4D C CR5 0.000 -0.962 -1.098 -0.528 -2FH ND N NT 0.000 0.373 -1.287 -0.229 -2FH FE FE FE 0.000 1.575 0.108 -0.008 -2FH NC N NT 1.000 2.673 -0.640 1.266 -2FH C4C C CR5 0.000 2.401 -1.808 1.867 -2FH C3C C CR5 0.000 3.395 -1.845 2.949 -2FH CAC C C1 0.000 3.321 -2.590 4.218 -2FH HAC H H 0.000 4.128 -2.526 4.928 -2FH CBC C C2 0.000 2.259 -3.341 4.486 -2FH HBC2 H H 0.000 1.450 -3.408 3.776 -2FH HBC1 H H 0.000 2.202 -3.887 5.415 -2FH C2C C CR5 0.000 4.424 -1.015 2.503 -2FH CMC C CH3 0.000 5.714 -0.708 3.219 -2FH HMC3 H H 0.000 5.991 -1.536 3.818 -2FH HMC2 H H 0.000 6.475 -0.516 2.508 -2FH HMC1 H H 0.000 5.582 0.144 3.834 -2FH C1C C CR5 0.000 4.015 -0.523 1.246 -2FH CHC C C1 0.000 4.730 -0.120 0.094 -2FH HHC H H 0.000 5.799 -0.250 0.124 -2FH NB N NT 0.000 2.867 0.738 -1.184 -2FH C4B C CR5 0.000 4.205 0.425 -1.072 -2FH C3B C CR5 0.000 4.717 0.905 -2.293 -2FH CAB C C1 0.000 5.974 0.487 -2.940 -2FH HAB H H 0.000 6.268 0.925 -3.879 -2FH CBB C C2 0.000 6.745 -0.430 -2.365 -2FH HBB2 H H 0.000 6.454 -0.871 -1.424 -2FH HBB1 H H 0.000 7.665 -0.737 -2.836 -2FH C2B C CR5 0.000 3.802 1.860 -2.779 -2FH CMB C CH3 0.000 3.962 2.680 -4.033 -2FH HMB3 H H 0.000 4.528 2.134 -4.742 -2FH HMB2 H H 0.000 3.007 2.899 -4.436 -2FH HMB1 H H 0.000 4.463 3.584 -3.802 -2FH C1B C CR5 0.000 2.726 1.915 -1.901 -2FH CHB C C1 0.000 1.708 2.829 -1.615 -2FH HHB H H 0.000 1.709 3.740 -2.189 -2FH CHA C C 0.000 -1.563 0.167 -0.398 -2FH CG C CR6 0.000 -3.017 0.231 -0.644 -2FH CD2 C CR16 0.000 -3.508 0.238 -1.953 -2FH HD2 H H 0.000 -2.822 0.197 -2.790 -2FH CE2 C CR16 0.000 -4.867 0.297 -2.175 -2FH HE2 H H 0.000 -5.249 0.302 -3.188 -2FH CZ C CR16 0.000 -5.745 0.350 -1.106 -2FH HZ H H 0.000 -6.812 0.392 -1.287 -2FH CE1 C CR16 0.000 -5.266 0.349 0.192 -2FH HE1 H H 0.000 -5.959 0.395 1.023 -2FH CD1 C CR16 0.000 -3.909 0.290 0.430 -2FH HD1 H H 0.000 -3.536 0.289 1.447 -2FH C1A C CR5 0.000 -0.927 1.391 -0.056 -2FH NA N NT 1.000 0.409 1.530 -0.043 -2FH C4A C CR5 0.000 0.683 2.694 -0.663 -2FH C3A C CR5 0.000 -0.389 3.555 -0.184 -2FH CMA C CH3 0.000 -0.394 5.061 -0.121 -2FH HMA3 H H 0.000 0.212 5.449 -0.898 -2FH HMA2 H H 0.000 -1.385 5.416 -0.236 -2FH HMA1 H H 0.000 -0.013 5.377 0.815 -2FH C2A C CR5 0.000 -1.399 2.697 0.200 -2FH CAA C CH2 0.000 -2.738 3.077 0.777 -2FH HAA1 H H 0.000 -3.500 2.386 0.411 -2FH HAA2 H H 0.000 -2.991 4.093 0.468 -2FH CBA C CH2 0.000 -2.674 3.007 2.304 -2FH HBA1 H H 0.000 -1.972 3.758 2.673 -2FH HBA2 H H 0.000 -2.337 2.014 2.609 -2FH CGA C C 0.000 -4.043 3.272 2.876 -2FH O1A O OC -0.500 -5.007 3.502 2.112 -2FH O2A O OC -0.500 -4.214 3.262 4.115 +2FH FE FE FE FE 2.00 20.363 20.720 12.027 +2FH CHA CHA C C 0 17.240 20.480 11.562 +2FH CHB CHB C C1 0 21.232 18.990 9.484 +2FH CHC CHC C C1 0 22.920 22.729 11.886 +2FH CHD CHD C C1 0 20.227 20.682 15.234 +2FH NA NA N NRD5 0 19.334 19.899 10.619 +2FH C1A C1A C CR5 0 18.021 19.581 10.794 +2FH C2A C2A C CR5 0 17.768 18.335 10.167 +2FH C3A C3A C CR5 0 18.948 17.953 9.589 +2FH C4A C4A C CR5 0 19.888 18.910 9.868 +2FH CAA CAA C CH2 0 16.456 17.597 10.146 +2FH CBA CBA C CH2 0 16.270 16.569 11.260 +2FH CGA CGA C C 0 15.406 15.367 10.890 +2FH O1A O1A O O 0 14.211 15.367 11.256 +2FH O2A O2A O OC -1 15.937 14.444 10.238 +2FH CMA CMA C CH3 0 19.161 16.688 8.798 +2FH NB NB N NRD5 -1 21.888 20.819 10.856 +2FH C1B C1B C CR5 0 22.054 20.084 9.735 +2FH C2B C2B C CR5 0 23.004 20.674 8.915 +2FH C3B C3B C CR5 0 23.541 21.780 9.610 +2FH C4B C4B C CR5 0 22.789 21.875 10.777 +2FH CMB CMB C CH3 0 23.445 20.190 7.561 +2FH CAB CAB C C1 0 24.571 22.696 9.081 +2FH CBB CBB C C2 0 24.704 23.990 9.236 +2FH NC NC N NRD5 0 21.408 21.627 13.367 +2FH C1C C1C C CR5 0 22.544 22.335 13.168 +2FH C2C C2C C CR5 0 23.271 22.410 14.348 +2FH C3C C3C C CR5 0 22.493 21.820 15.369 +2FH C4C C4C C CR5 0 21.375 21.304 14.718 +2FH CMC CMC C CH3 0 24.616 23.056 14.532 +2FH CAC CAC C C1 0 22.907 21.682 16.782 +2FH CBC CBC C C2 0 22.671 20.725 17.647 +2FH ND ND N NRD5 -1 18.889 20.558 13.257 +2FH C1D C1D C CR5 0 18.988 20.724 14.596 +2FH C2D C2D C CR5 0 17.778 21.103 15.109 +2FH C3D C3D C CR5 0 16.848 21.073 14.107 +2FH C4D C4D C CR5 0 17.566 20.709 12.930 +2FH CMD CMD C CH3 0 17.483 21.441 16.547 +2FH CAD CAD C CH2 0 15.378 21.379 14.229 +2FH CBD CBD C CH2 0 14.480 20.173 14.485 +2FH CGD CGD C C 0 13.030 20.526 14.805 +2FH O1D O1D O OC -1 12.190 20.448 13.884 +2FH O2D O2D O O 0 12.757 20.876 15.973 +2FH CG CG C CR6 0 16.170 21.236 10.825 +2FH CD1 CD1 C CR16 0 14.854 20.784 10.790 +2FH CD2 CD2 C CR16 0 16.478 22.405 10.142 +2FH CE1 CE1 C CR16 0 13.878 21.488 10.106 +2FH CE2 CE2 C CR16 0 15.497 23.104 9.456 +2FH CZ CZ C CR16 0 14.201 22.645 9.439 +2FH HHB HHB H H 0 21.573 18.319 8.910 +2FH HHC HHC H H 0 23.477 23.488 11.795 +2FH HHD HHD H H 0 20.246 20.420 16.142 +2FH HAA1 HAA1 H H 0 16.349 17.147 9.280 +2FH HAA2 HAA2 H H 0 15.726 18.244 10.202 +2FH HBA1 HBA1 H H 0 15.864 17.018 12.037 +2FH HBA2 HBA2 H H 0 17.156 16.240 11.540 +2FH HMA1 HMA1 H H 0 19.960 16.765 8.253 +2FH HMA2 HMA2 H H 0 18.402 16.531 8.214 +2FH HMA3 HMA3 H H 0 19.259 15.937 9.406 +2FH HMB1 HMB1 H H 0 23.644 20.948 6.989 +2FH HMB2 HMB2 H H 0 22.739 19.664 7.152 +2FH HMB3 HMB3 H H 0 24.240 19.641 7.656 +2FH HAB HAB H H 0 25.177 22.322 8.460 +2FH HBB1 HBB1 H H 0 25.411 24.444 8.807 +2FH HBB2 HBB2 H H 0 24.103 24.466 9.785 +2FH HMC1 HMC1 H H 0 24.649 23.515 15.386 +2FH HMC2 HMC2 H H 0 24.774 23.701 13.824 +2FH HMC3 HMC3 H H 0 25.309 22.376 14.506 +2FH HAC HAC H H 0 23.510 22.334 17.101 +2FH HBC1 HBC1 H H 0 23.030 20.779 18.517 +2FH HBC2 HBC2 H H 0 22.133 19.989 17.406 +2FH HMD1 HMD1 H H 0 16.969 22.264 16.593 +2FH HMD2 HMD2 H H 0 18.310 21.561 17.040 +2FH HMD3 HMD3 H H 0 16.973 20.721 16.951 +2FH HAD1 HAD1 H H 0 15.076 21.824 13.410 +2FH HAD2 HAD2 H H 0 15.236 22.031 14.949 +2FH HBD1 HBD1 H H 0 14.851 19.655 15.237 +2FH HBD2 HBD2 H H 0 14.494 19.592 13.689 +2FH HD1 HD1 H H 0 14.622 19.996 11.249 +2FH HD2 HD2 H H 0 17.363 22.728 10.147 +2FH HE1 HE1 H H 0 12.990 21.170 10.097 +2FH HE2 HE2 H H 0 15.721 23.898 8.999 +2FH HZ HZ H H 0 13.535 23.123 8.971 loop_ _chem_comp_tree.comp_id @@ -109,199 +111,287 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -2FH O2D n/a CGD START -2FH CGD O2D CBD . -2FH O1D CGD . . -2FH CBD CGD CAD . -2FH HBD1 CBD . . -2FH HBD2 CBD . . -2FH CAD CBD C3D . -2FH HAD1 CAD . . -2FH HAD2 CAD . . -2FH C3D CAD C4D . -2FH C2D C3D C1D . -2FH CMD C2D HMD1 . -2FH HMD3 CMD . . -2FH HMD2 CMD . . -2FH HMD1 CMD . . -2FH C1D C2D CHD . -2FH CHD C1D HHD . -2FH HHD CHD . . -2FH C4D C3D CHA . -2FH ND C4D FE . -2FH FE ND NB . -2FH NC FE C4C . -2FH C4C NC C3C . -2FH C3C C4C C2C . -2FH CAC C3C CBC . -2FH HAC CAC . . -2FH CBC CAC HBC1 . -2FH HBC2 CBC . . -2FH HBC1 CBC . . -2FH C2C C3C C1C . -2FH CMC C2C HMC1 . -2FH HMC3 CMC . . -2FH HMC2 CMC . . -2FH HMC1 CMC . . -2FH C1C C2C CHC . -2FH CHC C1C HHC . -2FH HHC CHC . . -2FH NB FE C4B . -2FH C4B NB C3B . -2FH C3B C4B C2B . -2FH CAB C3B CBB . -2FH HAB CAB . . -2FH CBB CAB HBB1 . -2FH HBB2 CBB . . -2FH HBB1 CBB . . -2FH C2B C3B C1B . -2FH CMB C2B HMB1 . -2FH HMB3 CMB . . -2FH HMB2 CMB . . -2FH HMB1 CMB . . -2FH C1B C2B CHB . -2FH CHB C1B HHB . -2FH HHB CHB . . -2FH CHA C4D C1A . -2FH CG CHA CD2 . -2FH CD2 CG CE2 . -2FH HD2 CD2 . . -2FH CE2 CD2 CZ . -2FH HE2 CE2 . . -2FH CZ CE2 CE1 . -2FH HZ CZ . . -2FH CE1 CZ CD1 . -2FH HE1 CE1 . . -2FH CD1 CE1 HD1 . -2FH HD1 CD1 . . -2FH C1A CHA NA . -2FH NA C1A C4A . -2FH C4A NA C3A . -2FH C3A C4A C2A . -2FH CMA C3A HMA1 . -2FH HMA3 CMA . . -2FH HMA2 CMA . . -2FH HMA1 CMA . . -2FH C2A C3A CAA . -2FH CAA C2A CBA . -2FH HAA1 CAA . . -2FH HAA2 CAA . . -2FH CBA CAA CGA . -2FH HBA1 CBA . . -2FH HBA2 CBA . . -2FH CGA CBA O2A . -2FH O1A CGA . . -2FH O2A CGA . END -2FH FE NA . ADD -2FH CHB C4A . ADD -2FH CHC C4B . ADD -2FH CHD C4C . ADD -2FH C1A C2A . ADD -2FH NB C1B . ADD -2FH NC C1C . ADD -2FH ND C1D . ADD -2FH CG CD1 . ADD +2FH O2D n/a CGD START +2FH CGD O2D CBD . +2FH O1D CGD . . +2FH CBD CGD CAD . +2FH HBD1 CBD . . +2FH HBD2 CBD . . +2FH CAD CBD C3D . +2FH HAD1 CAD . . +2FH HAD2 CAD . . +2FH C3D CAD C4D . +2FH C2D C3D C1D . +2FH CMD C2D HMD1 . +2FH HMD3 CMD . . +2FH HMD2 CMD . . +2FH HMD1 CMD . . +2FH C1D C2D CHD . +2FH CHD C1D HHD . +2FH HHD CHD . . +2FH C4D C3D CHA . +2FH ND C4D FE . +2FH FE ND NB . +2FH NC FE C4C . +2FH C4C NC C3C . +2FH C3C C4C C2C . +2FH CAC C3C CBC . +2FH HAC CAC . . +2FH CBC CAC HBC1 . +2FH HBC2 CBC . . +2FH HBC1 CBC . . +2FH C2C C3C C1C . +2FH CMC C2C HMC1 . +2FH HMC3 CMC . . +2FH HMC2 CMC . . +2FH HMC1 CMC . . +2FH C1C C2C CHC . +2FH CHC C1C HHC . +2FH HHC CHC . . +2FH NB FE C4B . +2FH C4B NB C3B . +2FH C3B C4B C2B . +2FH CAB C3B CBB . +2FH HAB CAB . . +2FH CBB CAB HBB1 . +2FH HBB2 CBB . . +2FH HBB1 CBB . . +2FH C2B C3B C1B . +2FH CMB C2B HMB1 . +2FH HMB3 CMB . . +2FH HMB2 CMB . . +2FH HMB1 CMB . . +2FH C1B C2B CHB . +2FH CHB C1B HHB . +2FH HHB CHB . . +2FH CHA C4D C1A . +2FH CG CHA CD2 . +2FH CD2 CG CE2 . +2FH HD2 CD2 . . +2FH CE2 CD2 CZ . +2FH HE2 CE2 . . +2FH CZ CE2 CE1 . +2FH HZ CZ . . +2FH CE1 CZ CD1 . +2FH HE1 CE1 . . +2FH CD1 CE1 HD1 . +2FH HD1 CD1 . . +2FH C1A CHA NA . +2FH NA C1A C4A . +2FH C4A NA C3A . +2FH C3A C4A C2A . +2FH CMA C3A HMA1 . +2FH HMA3 CMA . . +2FH HMA2 CMA . . +2FH HMA1 CMA . . +2FH C2A C3A CAA . +2FH CAA C2A CBA . +2FH HAA1 CAA . . +2FH HAA2 CAA . . +2FH CBA CAA CGA . +2FH HBA1 CBA . . +2FH HBA2 CBA . . +2FH CGA CBA O2A . +2FH O1A CGA . . +2FH O2A CGA . END +2FH FE NA . ADD +2FH CHB C4A . ADD +2FH CHC C4B . ADD +2FH CHD C4C . ADD +2FH C1A C2A . ADD +2FH NB C1B . ADD +2FH NC C1C . ADD +2FH ND C1D . ADD +2FH CG CD1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2FH CHA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +2FH CHB C(C[5a]C[5a]N[5a])2(H) +2FH CHC C(C[5a]C[5a]N[5a])2(H) +2FH CHD C(C[5a]C[5a]N[5a])2(H) +2FH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +2FH C1A C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>} +2FH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +2FH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2FH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2FH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +2FH CBA C(CC[5a]HH)(COO)(H)2 +2FH CGA C(CCHH)(O)2 +2FH O1A O(CCO) +2FH O2A O(CCO) +2FH CMA C(C[5a]C[5a]2)(H)3 +2FH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +2FH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +2FH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2FH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +2FH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2FH CMB C(C[5a]C[5a]2)(H)3 +2FH CAB C(C[5a]C[5a]2)(CHH)(H) +2FH CBB C(CC[5a]H)(H)2 +2FH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +2FH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +2FH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2FH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +2FH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2FH CMC C(C[5a]C[5a]2)(H)3 +2FH CAC C(C[5a]C[5a]2)(CHH)(H) +2FH CBC C(CC[5a]H)(H)2 +2FH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +2FH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2FH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2FH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +2FH C4D C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>} +2FH CMD C(C[5a]C[5a]2)(H)3 +2FH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +2FH CBD C(CC[5a]HH)(COO)(H)2 +2FH CGD C(CCHH)(O)2 +2FH O1D O(CCO) +2FH O2D O(CCO) +2FH CG C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +2FH CD1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2FH CD2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +2FH CE1 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +2FH CE2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +2FH CZ C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +2FH HHB H(CC[5a]2) +2FH HHC H(CC[5a]2) +2FH HHD H(CC[5a]2) +2FH HAA1 H(CC[5a]CH) +2FH HAA2 H(CC[5a]CH) +2FH HBA1 H(CCCH) +2FH HBA2 H(CCCH) +2FH HMA1 H(CC[5a]HH) +2FH HMA2 H(CC[5a]HH) +2FH HMA3 H(CC[5a]HH) +2FH HMB1 H(CC[5a]HH) +2FH HMB2 H(CC[5a]HH) +2FH HMB3 H(CC[5a]HH) +2FH HAB H(CC[5a]C) +2FH HBB1 H(CCH) +2FH HBB2 H(CCH) +2FH HMC1 H(CC[5a]HH) +2FH HMC2 H(CC[5a]HH) +2FH HMC3 H(CC[5a]HH) +2FH HAC H(CC[5a]C) +2FH HBC1 H(CCH) +2FH HBC2 H(CCH) +2FH HMD1 H(CC[5a]HH) +2FH HMD2 H(CC[5a]HH) +2FH HMD3 H(CC[5a]HH) +2FH HAD1 H(CC[5a]CH) +2FH HAD2 H(CC[5a]CH) +2FH HBD1 H(CCCH) +2FH HBD2 H(CCCH) +2FH HD1 H(C[6a]C[6a]2) +2FH HD2 H(C[6a]C[6a]2) +2FH HE1 H(C[6a]C[6a]2) +2FH HE2 H(C[6a]C[6a]2) +2FH HZ H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2FH FE NA single 1.945 0.020 1.945 0.020 -2FH NB FE single 1.945 0.020 1.945 0.020 -2FH NC FE single 1.945 0.020 1.945 0.020 -2FH FE ND single 1.945 0.020 1.945 0.020 -2FH C1A CHA double 1.490 0.020 1.490 0.020 -2FH CHA C4D single 1.490 0.020 1.490 0.020 -2FH CG CHA single 1.500 0.020 1.500 0.020 -2FH CHB C4A single 1.483 0.020 1.483 0.020 -2FH CHB C1B double 1.483 0.020 1.483 0.020 -2FH HHB CHB single 1.082 0.013 0.975 0.010 -2FH CHC C4B double 1.483 0.020 1.483 0.020 -2FH CHC C1C single 1.483 0.020 1.483 0.020 -2FH HHC CHC single 1.082 0.013 0.975 0.010 -2FH CHD C4C double 1.483 0.020 1.483 0.020 -2FH CHD C1D single 1.483 0.020 1.483 0.020 -2FH HHD CHD single 1.082 0.013 0.975 0.010 -2FH NA C1A single 1.455 0.020 1.455 0.020 -2FH C4A NA double 1.455 0.020 1.455 0.020 -2FH C1A C2A single 1.490 0.020 1.490 0.020 -2FH C2A C3A double 1.490 0.020 1.490 0.020 -2FH CAA C2A single 1.510 0.020 1.510 0.020 -2FH C3A C4A single 1.490 0.020 1.490 0.020 -2FH CMA C3A single 1.506 0.020 1.506 0.020 -2FH CBA CAA single 1.524 0.020 1.524 0.020 -2FH HAA1 CAA single 1.089 0.010 0.989 0.005 -2FH HAA2 CAA single 1.089 0.010 0.989 0.005 -2FH CGA CBA single 1.510 0.020 1.510 0.020 -2FH HBA1 CBA single 1.089 0.010 0.989 0.005 -2FH HBA2 CBA single 1.089 0.010 0.989 0.005 -2FH O1A CGA deloc 1.250 0.020 1.250 0.020 -2FH O2A CGA deloc 1.250 0.020 1.250 0.020 -2FH HMA1 CMA single 1.089 0.010 0.989 0.005 -2FH HMA2 CMA single 1.089 0.010 0.989 0.005 -2FH HMA3 CMA single 1.089 0.010 0.989 0.005 -2FH NB C1B single 1.455 0.020 1.455 0.020 -2FH C4B NB single 1.455 0.020 1.455 0.020 -2FH C1B C2B single 1.490 0.020 1.490 0.020 -2FH C2B C3B double 1.490 0.020 1.490 0.020 -2FH CMB C2B single 1.506 0.020 1.506 0.020 -2FH C3B C4B single 1.490 0.020 1.490 0.020 -2FH CAB C3B single 1.483 0.020 1.483 0.020 -2FH HMB1 CMB single 1.089 0.010 0.989 0.005 -2FH HMB2 CMB single 1.089 0.010 0.989 0.005 -2FH HMB3 CMB single 1.089 0.010 0.989 0.005 -2FH CBB CAB double 1.320 0.020 1.320 0.020 -2FH HAB CAB single 1.082 0.013 0.975 0.010 -2FH HBB1 CBB single 1.082 0.013 0.975 0.010 -2FH HBB2 CBB single 1.082 0.013 0.975 0.010 -2FH NC C1C double 1.455 0.020 1.455 0.020 -2FH C4C NC single 1.455 0.020 1.455 0.020 -2FH C1C C2C single 1.490 0.020 1.490 0.020 -2FH C2C C3C double 1.490 0.020 1.490 0.020 -2FH CMC C2C single 1.506 0.020 1.506 0.020 -2FH C3C C4C single 1.490 0.020 1.490 0.020 -2FH CAC C3C single 1.483 0.020 1.483 0.020 -2FH HMC1 CMC single 1.089 0.010 0.989 0.005 -2FH HMC2 CMC single 1.089 0.010 0.989 0.005 -2FH HMC3 CMC single 1.089 0.010 0.989 0.005 -2FH CBC CAC double 1.320 0.020 1.320 0.020 -2FH HAC CAC single 1.082 0.013 0.975 0.010 -2FH HBC1 CBC single 1.082 0.013 0.975 0.010 -2FH HBC2 CBC single 1.082 0.013 0.975 0.010 -2FH ND C1D single 1.455 0.020 1.455 0.020 -2FH ND C4D single 1.455 0.020 1.455 0.020 -2FH C1D C2D double 1.490 0.020 1.490 0.020 -2FH C2D C3D single 1.490 0.020 1.490 0.020 -2FH CMD C2D single 1.506 0.020 1.506 0.020 -2FH C4D C3D double 1.490 0.020 1.490 0.020 -2FH C3D CAD single 1.510 0.020 1.510 0.020 -2FH HMD1 CMD single 1.089 0.010 0.989 0.005 -2FH HMD2 CMD single 1.089 0.010 0.989 0.005 -2FH HMD3 CMD single 1.089 0.010 0.989 0.005 -2FH CAD CBD single 1.524 0.020 1.524 0.020 -2FH HAD1 CAD single 1.089 0.010 0.989 0.005 -2FH HAD2 CAD single 1.089 0.010 0.989 0.005 -2FH CBD CGD single 1.510 0.020 1.510 0.020 -2FH HBD1 CBD single 1.089 0.010 0.989 0.005 -2FH HBD2 CBD single 1.089 0.010 0.989 0.005 -2FH O1D CGD deloc 1.250 0.020 1.250 0.020 -2FH CGD O2D deloc 1.250 0.020 1.250 0.020 -2FH CG CD1 double 1.390 0.020 1.390 0.020 -2FH CD2 CG single 1.390 0.020 1.390 0.020 -2FH CD1 CE1 single 1.390 0.020 1.390 0.020 -2FH HD1 CD1 single 1.082 0.013 0.975 0.010 -2FH CE2 CD2 double 1.390 0.020 1.390 0.020 -2FH HD2 CD2 single 1.082 0.013 0.975 0.010 -2FH CE1 CZ double 1.390 0.020 1.390 0.020 -2FH HE1 CE1 single 1.082 0.013 0.975 0.010 -2FH CZ CE2 single 1.390 0.020 1.390 0.020 -2FH HE2 CE2 single 1.082 0.013 0.975 0.010 -2FH HZ CZ single 1.082 0.013 0.975 0.010 +2FH FE NA SING n 1.92 0.01 1.92 0.01 +2FH FE NB SING n 1.92 0.01 1.92 0.01 +2FH FE NC SING n 1.92 0.01 1.92 0.01 +2FH FE ND SING n 1.92 0.01 1.92 0.01 +2FH CHA C1A SINGLE n 1.402 0.0200 1.402 0.0200 +2FH CHA C4D DOUBLE n 1.402 0.0200 1.402 0.0200 +2FH CHA CG SINGLE n 1.497 0.0112 1.497 0.0112 +2FH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +2FH CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +2FH CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +2FH CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +2FH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +2FH CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +2FH NA C1A DOUBLE y 1.359 0.0200 1.359 0.0200 +2FH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +2FH C1A C2A SINGLE y 1.402 0.0200 1.402 0.0200 +2FH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +2FH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +2FH C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +2FH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +2FH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +2FH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +2FH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +2FH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +2FH NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +2FH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +2FH C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +2FH C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +2FH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +2FH C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +2FH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +2FH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +2FH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +2FH NC C4C DOUBLE y 1.388 0.0142 1.388 0.0142 +2FH C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +2FH C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +2FH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +2FH C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +2FH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +2FH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +2FH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +2FH ND C4D SINGLE y 1.359 0.0200 1.359 0.0200 +2FH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +2FH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +2FH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +2FH C3D C4D SINGLE y 1.402 0.0200 1.402 0.0200 +2FH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +2FH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +2FH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +2FH CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +2FH CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +2FH CG CD1 DOUBLE y 1.388 0.0127 1.388 0.0127 +2FH CG CD2 SINGLE y 1.388 0.0127 1.388 0.0127 +2FH CD1 CE1 SINGLE y 1.385 0.0100 1.385 0.0100 +2FH CD2 CE2 DOUBLE y 1.385 0.0100 1.385 0.0100 +2FH CE1 CZ DOUBLE y 1.376 0.0130 1.376 0.0130 +2FH CE2 CZ SINGLE y 1.376 0.0130 1.376 0.0130 +2FH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +2FH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +2FH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +2FH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +2FH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +2FH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +2FH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +2FH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +2FH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +2FH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +2FH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +2FH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +2FH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +2FH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +2FH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +2FH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +2FH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +2FH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +2FH CD1 HD1 SINGLE n 1.085 0.0150 0.942 0.0169 +2FH CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0169 +2FH CE1 HE1 SINGLE n 1.085 0.0150 0.943 0.0175 +2FH CE2 HE2 SINGLE n 1.085 0.0150 0.943 0.0175 +2FH CZ HZ SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -310,168 +400,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2FH O2D CGD O1D 123.000 3.000 -2FH O2D CGD CBD 118.500 3.000 -2FH O1D CGD CBD 118.500 3.000 -2FH CGD CBD HBD1 109.470 3.000 -2FH CGD CBD HBD2 109.470 3.000 -2FH CGD CBD CAD 109.470 3.000 -2FH HBD1 CBD HBD2 107.900 3.000 -2FH HBD1 CBD CAD 109.470 3.000 -2FH HBD2 CBD CAD 109.470 3.000 -2FH CBD CAD HAD1 109.470 3.000 -2FH CBD CAD HAD2 109.470 3.000 -2FH CBD CAD C3D 109.470 3.000 -2FH HAD1 CAD HAD2 107.900 3.000 -2FH HAD1 CAD C3D 109.470 3.000 -2FH HAD2 CAD C3D 109.470 3.000 -2FH CAD C3D C2D 126.000 3.000 -2FH CAD C3D C4D 126.000 3.000 -2FH C2D C3D C4D 108.000 3.000 -2FH C3D C2D CMD 126.000 3.000 -2FH C3D C2D C1D 108.000 3.000 -2FH CMD C2D C1D 126.000 3.000 -2FH C2D CMD HMD3 109.470 3.000 -2FH C2D CMD HMD2 109.470 3.000 -2FH C2D CMD HMD1 109.470 3.000 -2FH HMD3 CMD HMD2 109.470 3.000 -2FH HMD3 CMD HMD1 109.470 3.000 -2FH HMD2 CMD HMD1 109.470 3.000 -2FH C2D C1D CHD 117.000 3.000 -2FH C2D C1D ND 108.000 3.000 -2FH CHD C1D ND 108.000 3.000 -2FH C1D CHD HHD 120.000 3.000 -2FH C1D CHD C4C 120.000 3.000 -2FH HHD CHD C4C 120.000 3.000 -2FH C3D C4D ND 108.000 3.000 -2FH C3D C4D CHA 117.000 3.000 -2FH ND C4D CHA 108.000 3.000 -2FH C4D ND FE 109.500 3.000 -2FH C4D ND C1D 109.500 3.000 -2FH FE ND C1D 109.500 3.000 -2FH ND FE NC 90.000 3.000 -2FH ND FE NB 90.000 3.000 -2FH ND FE NA 90.000 3.000 -2FH NC FE NB 90.000 3.000 -2FH NC FE NA 90.000 3.000 -2FH NB FE NA 90.000 3.000 -2FH FE NC C4C 109.500 3.000 -2FH FE NC C1C 109.500 3.000 -2FH C4C NC C1C 109.500 3.000 -2FH NC C4C C3C 108.000 3.000 -2FH NC C4C CHD 108.000 3.000 -2FH C3C C4C CHD 117.000 3.000 -2FH C4C C3C CAC 117.000 3.000 -2FH C4C C3C C2C 108.000 3.000 -2FH CAC C3C C2C 117.000 3.000 -2FH C3C CAC HAC 120.000 3.000 -2FH C3C CAC CBC 120.000 3.000 -2FH HAC CAC CBC 120.000 3.000 -2FH CAC CBC HBC2 120.000 3.000 -2FH CAC CBC HBC1 120.000 3.000 -2FH HBC2 CBC HBC1 120.000 3.000 -2FH C3C C2C CMC 126.000 3.000 -2FH C3C C2C C1C 108.000 3.000 -2FH CMC C2C C1C 126.000 3.000 -2FH C2C CMC HMC3 109.470 3.000 -2FH C2C CMC HMC2 109.470 3.000 -2FH C2C CMC HMC1 109.470 3.000 -2FH HMC3 CMC HMC2 109.470 3.000 -2FH HMC3 CMC HMC1 109.470 3.000 -2FH HMC2 CMC HMC1 109.470 3.000 -2FH C2C C1C CHC 117.000 3.000 -2FH C2C C1C NC 108.000 3.000 -2FH CHC C1C NC 108.000 3.000 -2FH C1C CHC HHC 120.000 3.000 -2FH C1C CHC C4B 120.000 3.000 -2FH HHC CHC C4B 120.000 3.000 -2FH FE NB C4B 109.500 3.000 -2FH FE NB C1B 109.500 3.000 -2FH C4B NB C1B 109.500 3.000 -2FH NB C4B C3B 108.000 3.000 -2FH NB C4B CHC 108.000 3.000 -2FH C3B C4B CHC 117.000 3.000 -2FH C4B C3B CAB 117.000 3.000 -2FH C4B C3B C2B 108.000 3.000 -2FH CAB C3B C2B 117.000 3.000 -2FH C3B CAB HAB 120.000 3.000 -2FH C3B CAB CBB 120.000 3.000 -2FH HAB CAB CBB 120.000 3.000 -2FH CAB CBB HBB2 120.000 3.000 -2FH CAB CBB HBB1 120.000 3.000 -2FH HBB2 CBB HBB1 120.000 3.000 -2FH C3B C2B CMB 126.000 3.000 -2FH C3B C2B C1B 108.000 3.000 -2FH CMB C2B C1B 126.000 3.000 -2FH C2B CMB HMB3 109.470 3.000 -2FH C2B CMB HMB2 109.470 3.000 -2FH C2B CMB HMB1 109.470 3.000 -2FH HMB3 CMB HMB2 109.470 3.000 -2FH HMB3 CMB HMB1 109.470 3.000 -2FH HMB2 CMB HMB1 109.470 3.000 -2FH C2B C1B CHB 117.000 3.000 -2FH C2B C1B NB 108.000 3.000 -2FH CHB C1B NB 108.000 3.000 -2FH C1B CHB HHB 120.000 3.000 -2FH C1B CHB C4A 120.000 3.000 -2FH HHB CHB C4A 120.000 3.000 -2FH C4D CHA CG 120.000 3.000 -2FH C4D CHA C1A 120.000 3.000 -2FH CG CHA C1A 120.000 3.000 -2FH CHA CG CD2 120.000 3.000 -2FH CHA CG CD1 120.000 3.000 -2FH CD2 CG CD1 120.000 3.000 -2FH CG CD2 HD2 120.000 3.000 -2FH CG CD2 CE2 120.000 3.000 -2FH HD2 CD2 CE2 120.000 3.000 -2FH CD2 CE2 HE2 120.000 3.000 -2FH CD2 CE2 CZ 120.000 3.000 -2FH HE2 CE2 CZ 120.000 3.000 -2FH CE2 CZ HZ 120.000 3.000 -2FH CE2 CZ CE1 120.000 3.000 -2FH HZ CZ CE1 120.000 3.000 -2FH CZ CE1 HE1 120.000 3.000 -2FH CZ CE1 CD1 120.000 3.000 -2FH HE1 CE1 CD1 120.000 3.000 -2FH CE1 CD1 HD1 120.000 3.000 -2FH CE1 CD1 CG 120.000 3.000 -2FH HD1 CD1 CG 120.000 3.000 -2FH CHA C1A NA 108.000 3.000 -2FH CHA C1A C2A 117.000 3.000 -2FH NA C1A C2A 108.000 3.000 -2FH C1A NA C4A 109.500 3.000 -2FH C1A NA FE 109.500 3.000 -2FH C4A NA FE 109.500 3.000 -2FH NA C4A C3A 108.000 3.000 -2FH NA C4A CHB 108.000 3.000 -2FH C3A C4A CHB 117.000 3.000 -2FH C4A C3A CMA 126.000 3.000 -2FH C4A C3A C2A 108.000 3.000 -2FH CMA C3A C2A 126.000 3.000 -2FH C3A CMA HMA3 109.470 3.000 -2FH C3A CMA HMA2 109.470 3.000 -2FH C3A CMA HMA1 109.470 3.000 -2FH HMA3 CMA HMA2 109.470 3.000 -2FH HMA3 CMA HMA1 109.470 3.000 -2FH HMA2 CMA HMA1 109.470 3.000 -2FH C3A C2A CAA 126.000 3.000 -2FH C3A C2A C1A 108.000 3.000 -2FH CAA C2A C1A 126.000 3.000 -2FH C2A CAA HAA1 109.470 3.000 -2FH C2A CAA HAA2 109.470 3.000 -2FH C2A CAA CBA 109.470 3.000 -2FH HAA1 CAA HAA2 107.900 3.000 -2FH HAA1 CAA CBA 109.470 3.000 -2FH HAA2 CAA CBA 109.470 3.000 -2FH CAA CBA HBA1 109.470 3.000 -2FH CAA CBA HBA2 109.470 3.000 -2FH CAA CBA CGA 109.470 3.000 -2FH HBA1 CBA HBA2 107.900 3.000 -2FH HBA1 CBA CGA 109.470 3.000 -2FH HBA2 CBA CGA 109.470 3.000 -2FH CBA CGA O1A 118.500 3.000 -2FH CBA CGA O2A 118.500 3.000 -2FH O1A CGA O2A 123.000 3.000 +2FH C1A CHA C4D 126.493 3.00 +2FH C1A CHA CG 116.754 3.00 +2FH C4D CHA CG 116.754 3.00 +2FH C4A CHB C1B 124.237 3.00 +2FH C4A CHB HHB 117.882 3.00 +2FH C1B CHB HHB 117.882 3.00 +2FH C4B CHC C1C 124.237 3.00 +2FH C4B CHC HHC 117.882 3.00 +2FH C1C CHC HHC 117.882 3.00 +2FH C4C CHD C1D 124.237 3.00 +2FH C4C CHD HHD 117.882 3.00 +2FH C1D CHD HHD 117.882 3.00 +2FH C1A NA C4A 106.184 1.50 +2FH CHA C1A NA 123.167 3.00 +2FH CHA C1A C2A 128.345 3.00 +2FH NA C1A C2A 108.488 1.50 +2FH C1A C2A C3A 107.553 3.00 +2FH C1A C2A CAA 124.908 3.00 +2FH C3A C2A CAA 127.540 1.50 +2FH C2A C3A C4A 108.832 3.00 +2FH C2A C3A CMA 124.644 3.00 +2FH C4A C3A CMA 126.524 1.50 +2FH CHB C4A NA 122.651 3.00 +2FH CHB C4A C3A 128.406 3.00 +2FH NA C4A C3A 108.943 1.50 +2FH C2A CAA CBA 113.932 3.00 +2FH C2A CAA HAA1 109.001 1.50 +2FH C2A CAA HAA2 109.001 1.50 +2FH CBA CAA HAA1 108.631 1.50 +2FH CBA CAA HAA2 108.631 1.50 +2FH HAA1 CAA HAA2 107.419 2.31 +2FH CAA CBA CGA 114.716 3.00 +2FH CAA CBA HBA1 108.790 1.50 +2FH CAA CBA HBA2 108.790 1.50 +2FH CGA CBA HBA1 108.586 1.50 +2FH CGA CBA HBA2 108.586 1.50 +2FH HBA1 CBA HBA2 107.505 1.50 +2FH CBA CGA O1A 117.968 3.00 +2FH CBA CGA O2A 117.968 3.00 +2FH O1A CGA O2A 124.063 1.82 +2FH C3A CMA HMA1 109.572 1.50 +2FH C3A CMA HMA2 109.572 1.50 +2FH C3A CMA HMA3 109.572 1.50 +2FH HMA1 CMA HMA2 109.322 1.87 +2FH HMA1 CMA HMA3 109.322 1.87 +2FH HMA2 CMA HMA3 109.322 1.87 +2FH C1B NB C4B 105.796 3.00 +2FH CHB C1B NB 122.477 3.00 +2FH CHB C1B C2B 128.232 3.00 +2FH NB C1B C2B 109.291 1.50 +2FH C1B C2B C3B 108.186 3.00 +2FH C1B C2B CMB 126.778 1.50 +2FH C3B C2B CMB 125.036 3.00 +2FH C2B C3B C4B 107.432 3.00 +2FH C2B C3B CAB 125.770 3.00 +2FH C4B C3B CAB 126.798 3.00 +2FH CHC C4B NB 121.757 3.00 +2FH CHC C4B C3B 128.949 3.00 +2FH NB C4B C3B 109.294 2.29 +2FH C2B CMB HMB1 109.572 1.50 +2FH C2B CMB HMB2 109.572 1.50 +2FH C2B CMB HMB3 109.572 1.50 +2FH HMB1 CMB HMB2 109.322 1.87 +2FH HMB1 CMB HMB3 109.322 1.87 +2FH HMB2 CMB HMB3 109.322 1.87 +2FH C3B CAB CBB 127.109 3.00 +2FH C3B CAB HAB 116.019 1.61 +2FH CBB CAB HAB 116.872 2.59 +2FH CAB CBB HBB1 119.970 1.50 +2FH CAB CBB HBB2 119.970 1.50 +2FH HBB1 CBB HBB2 120.061 1.50 +2FH C1C NC C4C 105.796 3.00 +2FH CHC C1C NC 122.477 3.00 +2FH CHC C1C C2C 128.232 3.00 +2FH NC C1C C2C 109.291 1.50 +2FH C1C C2C C3C 108.186 3.00 +2FH C1C C2C CMC 126.778 1.50 +2FH C3C C2C CMC 125.036 3.00 +2FH C2C C3C C4C 107.432 3.00 +2FH C2C C3C CAC 125.770 3.00 +2FH C4C C3C CAC 126.798 3.00 +2FH CHD C4C NC 121.757 3.00 +2FH CHD C4C C3C 128.949 3.00 +2FH NC C4C C3C 109.294 2.29 +2FH C2C CMC HMC1 109.572 1.50 +2FH C2C CMC HMC2 109.572 1.50 +2FH C2C CMC HMC3 109.572 1.50 +2FH HMC1 CMC HMC2 109.322 1.87 +2FH HMC1 CMC HMC3 109.322 1.87 +2FH HMC2 CMC HMC3 109.322 1.87 +2FH C3C CAC CBC 127.109 3.00 +2FH C3C CAC HAC 116.019 1.61 +2FH CBC CAC HAC 116.872 2.59 +2FH CAC CBC HBC1 119.970 1.50 +2FH CAC CBC HBC2 119.970 1.50 +2FH HBC1 CBC HBC2 120.061 1.50 +2FH C1D ND C4D 106.184 1.50 +2FH CHD C1D ND 122.651 3.00 +2FH CHD C1D C2D 128.406 3.00 +2FH ND C1D C2D 108.943 1.50 +2FH C1D C2D C3D 108.832 3.00 +2FH C1D C2D CMD 126.524 1.50 +2FH C3D C2D CMD 124.644 3.00 +2FH C2D C3D C4D 107.553 3.00 +2FH C2D C3D CAD 127.540 1.50 +2FH C4D C3D CAD 124.908 3.00 +2FH CHA C4D ND 123.167 3.00 +2FH CHA C4D C3D 128.345 3.00 +2FH ND C4D C3D 108.488 1.50 +2FH C2D CMD HMD1 109.572 1.50 +2FH C2D CMD HMD2 109.572 1.50 +2FH C2D CMD HMD3 109.572 1.50 +2FH HMD1 CMD HMD2 109.322 1.87 +2FH HMD1 CMD HMD3 109.322 1.87 +2FH HMD2 CMD HMD3 109.322 1.87 +2FH C3D CAD CBD 113.932 3.00 +2FH C3D CAD HAD1 109.001 1.50 +2FH C3D CAD HAD2 109.001 1.50 +2FH CBD CAD HAD1 108.631 1.50 +2FH CBD CAD HAD2 108.631 1.50 +2FH HAD1 CAD HAD2 107.419 2.31 +2FH CAD CBD CGD 114.716 3.00 +2FH CAD CBD HBD1 108.790 1.50 +2FH CAD CBD HBD2 108.790 1.50 +2FH CGD CBD HBD1 108.586 1.50 +2FH CGD CBD HBD2 108.586 1.50 +2FH HBD1 CBD HBD2 107.505 1.50 +2FH CBD CGD O1D 117.968 3.00 +2FH CBD CGD O2D 117.968 3.00 +2FH O1D CGD O2D 124.063 1.82 +2FH CHA CG CD1 120.750 1.50 +2FH CHA CG CD2 120.750 1.50 +2FH CD1 CG CD2 118.500 1.50 +2FH CG CD1 CE1 120.559 1.50 +2FH CG CD1 HD1 119.717 1.50 +2FH CE1 CD1 HD1 119.724 1.50 +2FH CG CD2 CE2 120.559 1.50 +2FH CG CD2 HD2 119.717 1.50 +2FH CE2 CD2 HD2 119.724 1.50 +2FH CD1 CE1 CZ 120.230 1.50 +2FH CD1 CE1 HE1 119.830 1.50 +2FH CZ CE1 HE1 119.940 1.50 +2FH CD2 CE2 CZ 120.230 1.50 +2FH CD2 CE2 HE2 119.830 1.50 +2FH CZ CE2 HE2 119.940 1.50 +2FH CE1 CZ CE2 119.922 1.50 +2FH CE1 CZ HZ 120.039 1.50 +2FH CE2 CZ HZ 120.039 1.50 +2FH NA FE NB 90.0 5.0 +2FH NA FE NC 180.0 5.0 +2FH NA FE ND 90.0 5.0 +2FH NB FE NC 90.0 5.0 +2FH NB FE ND 180.0 5.0 +2FH NC FE ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -483,167 +565,226 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2FH var_1 O2D CGD CBD CAD 0.048 20.000 3 -2FH var_2 CGD CBD CAD C3D 179.961 20.000 3 -2FH var_3 CBD CAD C3D C4D -89.909 20.000 2 -2FH CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -2FH var_4 C3D C2D CMD HMD1 -90.009 20.000 1 -2FH CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -2FH var_5 C2D C1D CHD C4C 177.424 20.000 1 -2FH var_6 C1D CHD C4C NC -11.043 20.000 1 -2FH CONST_3 CAD C3D C4D CHA 0.000 0.000 0 -2FH CONST_4 C3D C4D ND FE 0.000 0.000 0 -2FH CONST_5 C4D ND C1D C2D 34.197 0.000 0 -2FH var_7 C4D ND FE NB -102.698 20.000 1 -2FH var_8 ND FE NA C1A 7.187 20.000 1 -2FH var_9 ND FE NC C4C -7.331 20.000 1 -2FH CONST_6 FE NC C1C C2C 0.000 0.000 0 -2FH CONST_7 FE NC C4C C3C 0.000 0.000 0 -2FH CONST_8 NC C4C C3C C2C 0.000 0.000 0 -2FH var_10 C4C C3C CAC CBC 0.059 20.000 1 -2FH CONST_9 C3C CAC CBC HBC1 -179.953 0.000 0 -2FH CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -2FH var_11 C3C C2C CMC HMC1 -90.073 20.000 1 -2FH CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -2FH var_12 C2C C1C CHC C4B -176.022 20.000 1 -2FH var_13 C1C CHC C4B NB 5.349 20.000 1 -2FH var_14 ND FE NB C4B -100.925 20.000 1 -2FH CONST_12 FE NB C1B C2B 0.000 0.000 0 -2FH CONST_13 FE NB C4B C3B 0.000 0.000 0 -2FH CONST_14 NB C4B C3B C2B 0.000 0.000 0 -2FH var_15 C4B C3B CAB CBB 0.021 20.000 1 -2FH CONST_15 C3B CAB CBB HBB1 -179.987 0.000 0 -2FH CONST_16 C4B C3B C2B C1B 0.000 0.000 0 -2FH var_16 C3B C2B CMB HMB1 -90.039 20.000 1 -2FH CONST_17 C3B C2B C1B CHB 180.000 0.000 0 -2FH var_17 C2B C1B CHB C4A 179.901 20.000 1 -2FH var_18 C1B CHB C4A NA -12.090 20.000 1 -2FH var_19 C3D C4D CHA C1A -178.512 20.000 1 -2FH var_20 C4D CHA CG CD2 -78.442 20.000 1 -2FH CONST_18 CHA CG CD1 CE1 180.000 0.000 0 -2FH CONST_19 CHA CG CD2 CE2 180.000 0.000 0 -2FH CONST_20 CG CD2 CE2 CZ 0.000 0.000 0 -2FH CONST_21 CD2 CE2 CZ CE1 0.000 0.000 0 -2FH CONST_22 CE2 CZ CE1 CD1 0.000 0.000 0 -2FH CONST_23 CZ CE1 CD1 CG 0.000 0.000 0 -2FH var_21 C4D CHA C1A NA 12.344 20.000 1 -2FH CONST_24 CHA C1A C2A C3A 180.000 0.000 0 -2FH CONST_25 CHA C1A NA C4A 134.885 0.000 0 -2FH CONST_26 C1A NA C4A C3A 38.965 0.000 0 -2FH CONST_27 NA C4A C3A C2A 0.000 0.000 0 -2FH var_22 C4A C3A CMA HMA1 -89.974 20.000 1 -2FH CONST_28 C4A C3A C2A CAA 180.000 0.000 0 -2FH var_23 C3A C2A CAA CBA -95.740 20.000 2 -2FH var_24 C2A CAA CBA CGA -175.202 20.000 3 -2FH var_25 CAA CBA CGA O2A 179.996 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -2FH chir_01 NA FE C1A C4A positiv -2FH chir_02 NB FE C1B C4B negativ -2FH chir_03 NC FE C1C C4C positiv -2FH chir_04 ND FE C1D C4D negativ +2FH sp2_sp2_81 C3D C4D CHA C1A 180.000 5.0 2 +2FH sp2_sp2_84 ND C4D CHA CG 180.000 5.0 2 +2FH sp2_sp2_85 CD1 CG CHA C1A 180.000 5.0 2 +2FH sp2_sp2_88 CD2 CG CHA C4D 180.000 5.0 2 +2FH sp2_sp2_77 C2A C1A CHA C4D 180.000 5.0 2 +2FH sp2_sp2_80 NA C1A CHA CG 180.000 5.0 2 +2FH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +2FH const_15 C2B C1B NB C4B 0.000 0.0 1 +2FH const_115 C3B C4B NB C1B 0.000 0.0 1 +2FH const_17 NB C1B C2B C3B 0.000 0.0 1 +2FH const_20 CHB C1B C2B CMB 0.000 0.0 1 +2FH const_21 C1B C2B C3B C4B 0.000 0.0 1 +2FH const_24 CMB C2B C3B CAB 0.000 0.0 1 +2FH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +2FH const_25 C2B C3B C4B NB 0.000 0.0 1 +2FH const_28 CAB C3B C4B CHC 0.000 0.0 1 +2FH sp2_sp2_117 C2B C3B CAB CBB 180.000 5.0 2 +2FH sp2_sp2_120 C4B C3B CAB HAB 180.000 5.0 2 +2FH sp2_sp2_93 C2B C1B CHB C4A 180.000 5.0 2 +2FH sp2_sp2_96 NB C1B CHB HHB 180.000 5.0 2 +2FH sp2_sp2_89 C3A C4A CHB C1B 180.000 5.0 2 +2FH sp2_sp2_92 NA C4A CHB HHB 180.000 5.0 2 +2FH sp2_sp2_121 C3B CAB CBB HBB1 180.000 5.0 2 +2FH sp2_sp2_124 HAB CAB CBB HBB2 180.000 5.0 2 +2FH const_29 C2C C1C NC C4C 0.000 0.0 1 +2FH const_125 C3C C4C NC C1C 0.000 0.0 1 +2FH const_31 NC C1C C2C C3C 0.000 0.0 1 +2FH const_34 CHC C1C C2C CMC 0.000 0.0 1 +2FH const_35 C1C C2C C3C C4C 0.000 0.0 1 +2FH const_38 CMC C2C C3C CAC 0.000 0.0 1 +2FH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +2FH const_39 C2C C3C C4C NC 0.000 0.0 1 +2FH const_42 CAC C3C C4C CHD 0.000 0.0 1 +2FH sp2_sp2_127 C2C C3C CAC CBC 180.000 5.0 2 +2FH sp2_sp2_130 C4C C3C CAC HAC 180.000 5.0 2 +2FH sp2_sp2_131 C3C CAC CBC HBC1 180.000 5.0 2 +2FH sp2_sp2_134 HAC CAC CBC HBC2 180.000 5.0 2 +2FH sp2_sp2_97 C3B C4B CHC C1C 180.000 5.0 2 +2FH sp2_sp2_100 NB C4B CHC HHC 180.000 5.0 2 +2FH sp2_sp2_101 C2C C1C CHC C4B 180.000 5.0 2 +2FH sp2_sp2_104 NC C1C CHC HHC 180.000 5.0 2 +2FH const_43 C2D C1D ND C4D 0.000 0.0 1 +2FH const_135 C3D C4D ND C1D 0.000 0.0 1 +2FH const_45 ND C1D C2D C3D 0.000 0.0 1 +2FH const_48 CHD C1D C2D CMD 0.000 0.0 1 +2FH const_49 C1D C2D C3D C4D 0.000 0.0 1 +2FH const_52 CMD C2D C3D CAD 0.000 0.0 1 +2FH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +2FH const_53 C2D C3D C4D ND 0.000 0.0 1 +2FH const_56 CAD C3D C4D CHA 0.000 0.0 1 +2FH sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +2FH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +2FH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +2FH sp2_sp2_105 C3C C4C CHD C1D 180.000 5.0 2 +2FH sp2_sp2_108 NC C4C CHD HHD 180.000 5.0 2 +2FH sp2_sp2_109 C2D C1D CHD C4C 180.000 5.0 2 +2FH sp2_sp2_112 ND C1D CHD HHD 180.000 5.0 2 +2FH const_57 CE1 CD1 CG CD2 0.000 0.0 1 +2FH const_60 HD1 CD1 CG CHA 0.000 0.0 1 +2FH const_137 CE2 CD2 CG CD1 0.000 0.0 1 +2FH const_140 HD2 CD2 CG CHA 0.000 0.0 1 +2FH const_61 CG CD1 CE1 CZ 0.000 0.0 1 +2FH const_64 HD1 CD1 CE1 HE1 0.000 0.0 1 +2FH const_73 CG CD2 CE2 CZ 0.000 0.0 1 +2FH const_76 HD2 CD2 CE2 HE2 0.000 0.0 1 +2FH const_65 CD1 CE1 CZ CE2 0.000 0.0 1 +2FH const_68 HE1 CE1 CZ HZ 0.000 0.0 1 +2FH const_69 CD2 CE2 CZ CE1 0.000 0.0 1 +2FH const_72 HE2 CE2 CZ HZ 0.000 0.0 1 +2FH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +2FH const_113 C3A C4A NA C1A 0.000 0.0 1 +2FH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +2FH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +2FH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +2FH const_10 CAA C2A C3A CMA 0.000 0.0 1 +2FH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +2FH sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +2FH const_11 C2A C3A C4A NA 0.000 0.0 1 +2FH const_14 CMA C3A C4A CHB 0.000 0.0 1 +2FH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2FH plan-1 CHA 0.020 -2FH plan-1 C1A 0.020 -2FH plan-1 C4D 0.020 -2FH plan-1 CG 0.020 -2FH plan-2 CHB 0.020 -2FH plan-2 C4A 0.020 -2FH plan-2 C1B 0.020 -2FH plan-2 HHB 0.020 -2FH plan-3 CHC 0.020 -2FH plan-3 C4B 0.020 -2FH plan-3 C1C 0.020 -2FH plan-3 HHC 0.020 -2FH plan-4 CHD 0.020 -2FH plan-4 C4C 0.020 -2FH plan-4 C1D 0.020 -2FH plan-4 HHD 0.020 -2FH plan-5 C1A 0.020 -2FH plan-5 CHA 0.020 -2FH plan-5 NA 0.020 -2FH plan-5 C2A 0.020 -2FH plan-5 C3A 0.020 -2FH plan-5 C4A 0.020 -2FH plan-5 CAA 0.020 -2FH plan-5 CMA 0.020 -2FH plan-5 CHB 0.020 -2FH plan-5 HHB 0.020 -2FH plan-6 CGA 0.020 -2FH plan-6 CBA 0.020 -2FH plan-6 O1A 0.020 -2FH plan-6 O2A 0.020 -2FH plan-7 C1B 0.020 -2FH plan-7 CHB 0.020 -2FH plan-7 NB 0.020 -2FH plan-7 C2B 0.020 -2FH plan-7 C3B 0.020 -2FH plan-7 C4B 0.020 -2FH plan-7 CMB 0.020 -2FH plan-7 CAB 0.020 -2FH plan-7 CHC 0.020 -2FH plan-7 HHB 0.020 -2FH plan-7 HAB 0.020 -2FH plan-7 HHC 0.020 -2FH plan-8 CAB 0.020 -2FH plan-8 C3B 0.020 -2FH plan-8 CBB 0.020 -2FH plan-8 HAB 0.020 -2FH plan-8 HBB1 0.020 -2FH plan-8 HBB2 0.020 -2FH plan-9 C1C 0.020 -2FH plan-9 CHC 0.020 -2FH plan-9 NC 0.020 -2FH plan-9 C2C 0.020 -2FH plan-9 C3C 0.020 -2FH plan-9 C4C 0.020 -2FH plan-9 CMC 0.020 -2FH plan-9 CAC 0.020 -2FH plan-9 CHD 0.020 -2FH plan-9 HHC 0.020 -2FH plan-9 HAC 0.020 -2FH plan-9 HHD 0.020 -2FH plan-10 CAC 0.020 -2FH plan-10 C3C 0.020 -2FH plan-10 CBC 0.020 -2FH plan-10 HAC 0.020 -2FH plan-10 HBC1 0.020 -2FH plan-10 HBC2 0.020 -2FH plan-11 C1D 0.020 -2FH plan-11 CHD 0.020 -2FH plan-11 ND 0.020 -2FH plan-11 C2D 0.020 -2FH plan-11 C3D 0.020 -2FH plan-11 C4D 0.020 -2FH plan-11 CMD 0.020 -2FH plan-11 CAD 0.020 -2FH plan-11 CHA 0.020 -2FH plan-11 HHD 0.020 -2FH plan-12 CGD 0.020 -2FH plan-12 CBD 0.020 -2FH plan-12 O1D 0.020 -2FH plan-12 O2D 0.020 -2FH plan-13 CG 0.020 -2FH plan-13 CHA 0.020 -2FH plan-13 CD1 0.020 -2FH plan-13 CD2 0.020 -2FH plan-13 CE1 0.020 -2FH plan-13 CE2 0.020 -2FH plan-13 CZ 0.020 -2FH plan-13 HD1 0.020 -2FH plan-13 HD2 0.020 -2FH plan-13 HE1 0.020 -2FH plan-13 HE2 0.020 -2FH plan-13 HZ 0.020 +2FH plan-1 C1B 0.020 +2FH plan-1 C2B 0.020 +2FH plan-1 C3B 0.020 +2FH plan-1 C4B 0.020 +2FH plan-1 CAB 0.020 +2FH plan-1 CHB 0.020 +2FH plan-1 CHC 0.020 +2FH plan-1 CMB 0.020 +2FH plan-1 NB 0.020 +2FH plan-2 C1C 0.020 +2FH plan-2 C2C 0.020 +2FH plan-2 C3C 0.020 +2FH plan-2 C4C 0.020 +2FH plan-2 CAC 0.020 +2FH plan-2 CHC 0.020 +2FH plan-2 CHD 0.020 +2FH plan-2 CMC 0.020 +2FH plan-2 NC 0.020 +2FH plan-3 C1D 0.020 +2FH plan-3 C2D 0.020 +2FH plan-3 C3D 0.020 +2FH plan-3 C4D 0.020 +2FH plan-3 CAD 0.020 +2FH plan-3 CHA 0.020 +2FH plan-3 CHD 0.020 +2FH plan-3 CMD 0.020 +2FH plan-3 ND 0.020 +2FH plan-4 CD1 0.020 +2FH plan-4 CD2 0.020 +2FH plan-4 CE1 0.020 +2FH plan-4 CE2 0.020 +2FH plan-4 CG 0.020 +2FH plan-4 CHA 0.020 +2FH plan-4 CZ 0.020 +2FH plan-4 HD1 0.020 +2FH plan-4 HD2 0.020 +2FH plan-4 HE1 0.020 +2FH plan-4 HE2 0.020 +2FH plan-4 HZ 0.020 +2FH plan-5 C1A 0.020 +2FH plan-5 C2A 0.020 +2FH plan-5 C3A 0.020 +2FH plan-5 C4A 0.020 +2FH plan-5 CAA 0.020 +2FH plan-5 CHA 0.020 +2FH plan-5 CHB 0.020 +2FH plan-5 CMA 0.020 +2FH plan-5 NA 0.020 +2FH plan-6 C1A 0.020 +2FH plan-6 C4D 0.020 +2FH plan-6 CG 0.020 +2FH plan-6 CHA 0.020 +2FH plan-7 C1B 0.020 +2FH plan-7 C4A 0.020 +2FH plan-7 CHB 0.020 +2FH plan-7 HHB 0.020 +2FH plan-8 C1C 0.020 +2FH plan-8 C4B 0.020 +2FH plan-8 CHC 0.020 +2FH plan-8 HHC 0.020 +2FH plan-9 C1D 0.020 +2FH plan-9 C4C 0.020 +2FH plan-9 CHD 0.020 +2FH plan-9 HHD 0.020 +2FH plan-10 CBA 0.020 +2FH plan-10 CGA 0.020 +2FH plan-10 O1A 0.020 +2FH plan-10 O2A 0.020 +2FH plan-11 C3B 0.020 +2FH plan-11 CAB 0.020 +2FH plan-11 CBB 0.020 +2FH plan-11 HAB 0.020 +2FH plan-12 CAB 0.020 +2FH plan-12 CBB 0.020 +2FH plan-12 HBB1 0.020 +2FH plan-12 HBB2 0.020 +2FH plan-13 C3C 0.020 +2FH plan-13 CAC 0.020 +2FH plan-13 CBC 0.020 +2FH plan-13 HAC 0.020 +2FH plan-14 CAC 0.020 +2FH plan-14 CBC 0.020 +2FH plan-14 HBC1 0.020 +2FH plan-14 HBC2 0.020 +2FH plan-15 CBD 0.020 +2FH plan-15 CGD 0.020 +2FH plan-15 O1D 0.020 +2FH plan-15 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2FH ring-1 NB YES +2FH ring-1 C1B YES +2FH ring-1 C2B YES +2FH ring-1 C3B YES +2FH ring-1 C4B YES +2FH ring-2 NC YES +2FH ring-2 C1C YES +2FH ring-2 C2C YES +2FH ring-2 C3C YES +2FH ring-2 C4C YES +2FH ring-3 ND YES +2FH ring-3 C1D YES +2FH ring-3 C2D YES +2FH ring-3 C3D YES +2FH ring-3 C4D YES +2FH ring-4 CG YES +2FH ring-4 CD1 YES +2FH ring-4 CD2 YES +2FH ring-4 CE1 YES +2FH ring-4 CE2 YES +2FH ring-4 CZ YES +2FH ring-5 NA YES +2FH ring-5 C1A YES +2FH ring-5 C2A YES +2FH ring-5 C3A YES +2FH ring-5 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2FH acedrg 290 "dictionary generator" +2FH acedrg_database 12 "data source" +2FH rdkit 2019.09.1 "Chemoinformatics tool" +2FH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +2FH servalcat 0.4.62 'optimization tool' diff --git a/2/2GO.cif b/2/2GO.cif index fc9d814fe3..4431c44497 100644 --- a/2/2GO.cif +++ b/2/2GO.cif @@ -7,308 +7,451 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2GO 2GO '[methyl 9-acetyl-14-ethyl-20-hydroxy' NON-POLYMER 136 66 . +2GO 2GO . NON-POLYMER 135 65 . data_comp_2GO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2GO O1D O O 0 18.112 98.482 26.984 -2GO CGD C C 0.000 17.239 97.974 27.690 -2GO O2D O O2 0.000 15.968 98.641 28.035 -2GO CED C CH3 0.000 15.349 99.630 27.230 -2GO CBD C CR5 0.000 17.499 96.643 28.292 -2GO CAD C CR5 0.000 18.075 96.907 29.643 -2GO OBD O O2 0.000 19.112 97.617 29.921 -2GO C3D C CR55 0.000 17.261 96.223 30.650 -2GO C2D C CR5 0.000 17.094 95.952 32.079 -2GO CMD C CH3 0.000 18.036 96.459 33.115 -2GO C1D C CR56 0.000 15.876 95.102 32.043 -2GO CHD C CR16 0.000 15.219 94.502 33.163 -2GO C4D C CR56 0.000 16.239 95.601 30.024 -2GO ND N N 0.000 15.408 94.888 30.824 -2GO ZN ZN ZN 0.000 13.783 94.031 29.991 -2GO NC N N 0.000 13.374 93.461 31.871 -2GO C4C C CR56 0.000 14.073 93.645 32.943 -2GO C3C C CR5 0.000 13.626 92.898 34.173 -2GO CAC C CH2 0.000 14.560 91.739 34.549 -2GO CBC C CH3 0.000 14.595 90.601 33.541 -2GO C2C C CR5 0.000 12.247 92.461 33.750 -2GO CMC C CH3 0.000 11.157 93.317 34.379 -2GO C1C C CR56 0.000 12.358 92.671 32.257 -2GO CHC C CR16 0.000 11.543 91.963 31.487 -2GO NB N N 0.000 12.272 92.815 29.343 -2GO C4B C CR56 0.000 11.443 92.045 30.055 -2GO C3B C CR5 0.000 10.451 91.287 29.275 -2GO CAB C C 0.000 9.396 90.296 29.719 -2GO CBB C CH3 0.000 9.448 89.647 31.072 -2GO OBB O O 0.000 8.509 89.962 28.936 -2GO C2B C CR5 0.000 10.745 91.687 27.886 -2GO CMB C CH3 0.000 10.056 91.247 26.630 -2GO C1B C CR56 0.000 11.879 92.638 28.064 -2GO CHB C CR16 0.000 12.534 93.331 26.940 -2GO CHA C CR56 0.000 16.282 95.831 28.619 -2GO C1A C CR56 0.000 15.285 95.200 27.739 -2GO NA N N 0.000 14.224 94.570 28.116 -2GO C4A C CR56 0.000 13.559 94.188 27.018 -2GO C3A C CR5 0.000 14.162 94.765 25.769 -2GO CMA C CH3 0.000 13.391 95.994 25.334 -2GO C2A C CR5 0.000 15.536 95.155 26.245 -2GO CAA C CH2 0.000 16.625 94.142 25.833 -2GO CBA C CH2 0.000 16.417 92.728 26.404 -2GO CGA C C 0.000 17.237 91.578 25.833 -2GO O1A O O 0.000 18.085 91.741 24.973 -2GO O2A O O2 0.000 17.014 90.217 26.361 -2GO C1 C CH2 0.000 17.615 89.026 25.864 -2GO C2 C C2 0.000 16.819 88.612 24.653 -2GO C3 C C 0.000 17.237 88.689 23.363 -2GO C4 C CH3 0.000 18.604 89.198 22.929 -2GO C5 C CH2 0.000 16.227 88.249 22.328 -2GO C6 C CH2 0.000 15.615 89.499 21.678 -2GO C7 C CH2 0.000 14.396 90.049 22.419 -2GO C8 C CH2 0.000 13.825 91.353 21.837 -2GO C9 C CH3 0.000 14.855 92.436 21.502 -2GO C10 C CH2 0.000 12.810 91.895 22.840 -2GO C11 C CH2 0.000 11.584 92.512 22.183 -2GO C12 C CH2 0.000 11.072 93.685 23.002 -2GO C13 C CH2 0.000 9.762 94.129 22.392 -2GO C14 C CH3 0.000 9.851 95.614 22.084 -2GO C15 C CH2 0.000 8.658 93.709 23.362 -2GO C16 C CH2 0.000 7.253 93.903 22.826 -2GO C17 C CH2 0.000 6.858 92.977 21.685 -2GO C18 C CH2 0.000 5.330 92.958 21.656 -2GO C20 C CH3 0.000 4.796 94.328 21.250 -2GO C19 C CH3 0.000 4.751 91.858 20.767 -2GO H1 H H 0.000 14.417 99.964 27.710 -2GO H2 H H 0.000 16.029 100.487 27.114 -2GO H3 H H 0.000 15.120 99.207 26.241 -2GO H6 H H 0.000 19.254 97.616 30.860 -2GO H7 H H 0.000 17.702 96.127 34.109 -2GO H8 H H 0.000 19.044 96.067 32.917 -2GO H9 H H 0.000 18.057 97.558 33.084 -2GO H10 H H 0.000 15.575 94.687 34.166 -2GO H11 H H 0.000 14.229 91.331 35.515 -2GO H12 H H 0.000 15.580 92.139 34.650 -2GO H13 H H 0.000 15.286 89.821 33.892 -2GO H14 H H 0.000 13.586 90.176 33.433 -2GO H15 H H 0.000 14.937 90.983 32.568 -2GO H16 H H 0.000 11.119 93.126 35.462 -2GO H17 H H 0.000 11.378 94.380 34.202 -2GO H18 H H 0.000 10.186 93.064 33.928 -2GO H19 H H 0.000 10.892 91.258 31.983 -2GO H20 H H 0.000 8.627 88.921 31.163 -2GO H21 H H 0.000 10.411 89.129 31.193 -2GO H22 H H 0.000 9.345 90.416 31.852 -2GO H23 H H 0.000 10.555 90.351 26.232 -2GO H24 H H 0.000 9.004 91.012 26.852 -2GO H25 H H 0.000 10.102 92.055 25.885 -2GO H26 H H 0.000 12.147 93.126 25.953 -2GO H27 H H 0.000 12.390 95.696 24.989 -2GO H28 H H 0.000 13.295 96.686 26.184 -2GO H29 H H 0.000 13.928 96.493 24.514 -2GO H30 H H 0.000 16.635 94.073 24.735 -2GO H31 H H 0.000 17.597 94.517 26.186 -2GO H32 H H 0.000 15.357 92.473 26.258 -2GO H33 H H 0.000 16.637 92.779 27.481 -2GO H34 H H 0.000 17.580 88.236 26.629 -2GO H35 H H 0.000 18.661 89.218 25.583 -2GO H36 H H 0.000 15.828 88.219 24.826 -2GO H37 H H 0.000 19.194 89.468 23.817 -2GO H38 H H 0.000 19.127 88.410 22.367 -2GO H39 H H 0.000 18.479 90.083 22.288 -2GO H40 H H 0.000 15.435 87.657 22.811 -2GO H41 H H 0.000 16.725 87.638 21.560 -2GO H42 H H 0.000 16.384 90.285 21.646 -2GO H43 H H 0.000 15.310 89.242 20.653 -2GO H44 H H 0.000 13.605 89.286 22.391 -2GO H45 H H 0.000 14.686 90.238 23.463 -2GO H46 H H 0.000 13.286 91.101 20.912 -2GO H47 H H 0.000 14.340 93.319 21.095 -2GO H48 H H 0.000 15.401 92.718 22.415 -2GO H49 H H 0.000 15.564 92.049 20.756 -2GO H50 H H 0.000 12.481 91.067 23.485 -2GO H51 H H 0.000 13.302 92.665 23.453 -2GO H52 H H 0.000 11.852 92.864 21.176 -2GO H53 H H 0.000 10.793 91.751 22.107 -2GO H54 H H 0.000 10.914 93.374 24.045 -2GO H55 H H 0.000 11.799 94.510 22.971 -2GO H56 H H 0.000 9.616 93.586 21.446 -2GO H57 H H 0.000 8.904 95.954 21.639 -2GO H58 H H 0.000 10.039 96.171 23.014 -2GO H59 H H 0.000 10.674 95.793 21.376 -2GO H60 H H 0.000 8.793 92.643 23.598 -2GO H61 H H 0.000 8.762 94.304 24.281 -2GO H62 H H 0.000 7.166 94.939 22.468 -2GO H63 H H 0.000 6.548 93.741 23.655 -2GO H64 H H 0.000 7.248 91.964 21.864 -2GO H65 H H 0.000 7.252 93.358 20.731 -2GO H66 H H 0.000 4.986 92.764 22.683 -2GO H67 H H 0.000 5.228 95.099 21.905 -2GO H68 H H 0.000 5.074 94.535 20.206 -2GO H69 H H 0.000 3.700 94.337 21.346 -2GO H70 H H 0.000 5.152 90.883 21.081 -2GO H71 H H 0.000 3.655 91.851 20.860 -2GO H72 H H 0.000 5.029 92.049 19.720 +2GO ZN ZN ZN ZN 2.00 13.496 94.103 30.557 +2GO O1D O1D O O 0 19.354 96.654 27.767 +2GO CGD CGD C C 0 18.331 96.668 28.411 +2GO O2D O2D O O 0 17.549 97.748 28.538 +2GO CED CED C CH3 0 16.714 98.093 27.401 +2GO CBD CBD C CR5 0 17.812 95.519 29.171 +2GO CAD CAD C CR5 0 18.565 94.838 30.168 +2GO OBD OBD O OH1 0 19.888 94.614 30.236 +2GO C3D C3D C CR55 0 17.564 94.413 31.154 +2GO C2D C2D C CR5 0 17.305 93.987 32.477 +2GO CMD CMD C CH3 0 18.326 93.792 33.549 +2GO C1D C1D C CR5 0 15.909 93.783 32.533 +2GO CHD CHD C C1 0 15.093 93.389 33.594 +2GO C4D C4D C CR55 0 16.330 94.455 30.512 +2GO ND ND N NRD5 -1 15.345 94.100 31.308 +2GO NC NC N NRD5 0 12.902 93.751 32.569 +2GO C4C C4C C CR5 0 13.689 93.531 33.664 +2GO C3C C3C C CR5 0 12.895 93.551 34.791 +2GO CAC CAC C CH2 0 13.375 93.361 36.208 +2GO CBC CBC C CH3 0 13.402 91.896 36.624 +2GO C2C C2C C CR5 0 11.602 93.738 34.380 +2GO CMC CMC C CH3 0 10.392 93.813 35.276 +2GO C1C C1C C CR5 0 11.621 93.872 33.012 +2GO CHC CHC C C1 0 10.534 94.062 32.140 +2GO NB NB N NRD5 -1 11.590 94.170 29.899 +2GO C4B C4B C CR5 0 10.500 93.960 30.734 +2GO C3B C3B C CR5 0 9.412 93.546 29.958 +2GO CAB CAB C C 0 8.091 93.192 30.487 +2GO CBB CBB C CH3 0 7.811 91.777 30.887 +2GO OBB OBB O O 0 7.214 94.043 30.607 +2GO C2B C2B C CR5 0 9.841 93.557 28.633 +2GO CMB CMB C CH3 0 9.000 93.199 27.441 +2GO C1B C1B C CR5 0 11.174 93.962 28.622 +2GO CHB CHB C C1 0 12.023 94.114 27.510 +2GO CHA CHA C CR5 0 16.535 94.893 29.145 +2GO C1A C1A C CR5 0 15.496 94.652 28.140 +2GO NA NA N NRD5 0 14.181 94.514 28.560 +2GO C4A C4A C CR5 0 13.421 94.302 27.453 +2GO C3A C3A C CR5 0 14.222 94.272 26.335 +2GO CMA CMA C CH3 0 13.797 94.063 24.906 +2GO C2A C2A C CR5 0 15.546 94.497 26.742 +2GO CAA CAA C CH2 0 16.784 94.551 25.887 +2GO CBA CBA C CH2 0 17.409 93.188 25.576 +2GO CGA CGA C C 0 17.746 92.860 24.145 +2GO O1A O1A O O 0 17.481 93.527 23.166 +2GO O2A O2A O O 0 18.370 91.661 24.098 +2GO C1 C1 C CH2 0 19.443 91.326 23.178 +2GO C2 C2 C C1 0 18.944 90.227 22.296 +2GO C3 C3 C C 0 18.751 90.224 20.970 +2GO C4 C4 C CH3 0 19.606 90.975 19.970 +2GO C5 C5 C CH2 0 17.547 89.492 20.400 +2GO C6 C6 C CH2 0 16.277 90.340 20.237 +2GO C7 C7 C CH2 0 15.556 90.753 21.536 +2GO C8 C8 C CH1 0 14.182 91.462 21.341 +2GO C9 C9 C CH3 0 14.340 92.990 21.132 +2GO C10 C10 C CH2 0 13.113 91.135 22.431 +2GO C11 C11 C CH2 0 11.695 90.864 21.894 +2GO C12 C12 C CH2 0 10.540 90.899 22.920 +2GO C13 C13 C CH1 0 9.591 92.141 22.847 +2GO C14 C14 C CH3 0 10.192 93.377 23.565 +2GO C15 C15 C CH2 0 8.123 91.867 23.306 +2GO C16 C16 C CH2 0 7.009 92.504 22.443 +2GO C17 C17 C CH2 0 6.230 91.573 21.489 +2GO C18 C18 C CH1 0 4.820 92.052 21.044 +2GO C20 C20 C CH3 0 4.731 92.358 19.536 +2GO C19 C19 C CH3 0 3.701 91.083 21.479 +2GO H1 H1 H H 0 17.273 98.242 26.621 +2GO H2 H2 H H 0 16.217 98.903 27.600 +2GO H3 H3 H H 0 16.093 97.368 27.224 +2GO H6 H6 H H 0 20.091 94.176 30.950 +2GO H7 H7 H H 0 17.919 93.946 34.418 +2GO H8 H8 H H 0 19.056 94.420 33.419 +2GO H9 H9 H H 0 18.670 92.884 33.509 +2GO H10 H10 H H 0 15.544 93.094 34.373 +2GO H11 H11 H H 0 14.282 93.733 36.296 +2GO H12 H12 H H 0 12.793 93.860 36.826 +2GO H13 H13 H H 0 13.731 91.823 37.539 +2GO H14 H14 H H 0 13.989 91.398 36.027 +2GO H15 H15 H H 0 12.501 91.527 36.575 +2GO H16 H16 H H 0 10.500 93.217 36.034 +2GO H17 H17 H H 0 9.597 93.549 34.786 +2GO H18 H18 H H 0 10.282 94.724 35.597 +2GO H19 H19 H H 0 9.682 94.159 32.541 +2GO H20 H20 H H 0 6.913 91.710 31.240 +2GO H21 H21 H H 0 8.443 91.502 31.565 +2GO H22 H22 H H 0 7.896 91.201 30.115 +2GO H23 H23 H H 0 8.283 92.604 27.711 +2GO H24 H24 H H 0 9.547 92.752 26.775 +2GO H25 H25 H H 0 8.621 94.006 27.056 +2GO H26 H26 H H 0 11.593 94.029 26.672 +2GO H27 H27 H H 0 13.011 93.496 24.875 +2GO H28 H28 H H 0 14.508 93.633 24.405 +2GO H29 H29 H H 0 13.591 94.921 24.500 +2GO H30 H30 H H 0 17.458 95.099 26.337 +2GO H31 H31 H H 0 16.577 95.011 25.045 +2GO H32 H32 H H 0 18.235 93.112 26.106 +2GO H33 H33 H H 0 16.798 92.490 25.909 +2GO H34 H34 H H 0 19.692 92.116 22.652 +2GO H35 H35 H H 0 20.228 91.023 23.684 +2GO H36 H36 H H 0 18.584 89.500 22.779 +2GO H37 H37 H H 0 19.282 90.833 19.067 +2GO H38 H38 H H 0 20.522 90.664 20.030 +2GO H39 H39 H H 0 19.580 91.923 20.167 +2GO H40 H40 H H 0 17.779 89.124 19.524 +2GO H41 H41 H H 0 17.332 88.733 20.978 +2GO H42 H42 H H 0 15.652 89.828 19.678 +2GO H43 H43 H H 0 16.513 91.154 19.740 +2GO H44 H44 H H 0 16.153 91.346 22.043 +2GO H45 H45 H H 0 15.425 89.944 22.077 +2GO H46 H46 H H 0 13.815 91.093 20.494 +2GO H47 H47 H H 0 13.471 93.391 20.959 +2GO H48 H48 H H 0 14.927 93.160 20.375 +2GO H49 H49 H H 0 14.723 93.391 21.931 +2GO H50 H50 H H 0 13.065 91.880 23.066 +2GO H51 H51 H H 0 13.397 90.343 22.937 +2GO H52 H52 H H 0 11.698 89.976 21.474 +2GO H53 H53 H H 0 11.507 91.510 21.177 +2GO H54 H54 H H 0 10.918 90.842 23.826 +2GO H55 H55 H H 0 10.005 90.086 22.783 +2GO H56 H56 H H 0 9.530 92.369 21.881 +2GO H57 H57 H H 0 9.601 94.142 23.454 +2GO H58 H58 H H 0 11.062 93.589 23.186 +2GO H59 H59 H H 0 10.293 93.186 24.513 +2GO H60 H60 H H 0 8.013 92.195 24.225 +2GO H61 H61 H H 0 7.974 90.896 23.334 +2GO H62 H62 H H 0 6.368 92.926 23.056 +2GO H63 H63 H H 0 7.396 93.232 21.907 +2GO H64 H64 H H 0 6.784 91.434 20.690 +2GO H65 H65 H H 0 6.138 90.698 21.925 +2GO H66 H66 H H 0 4.635 92.910 21.508 +2GO H67 H67 H H 0 5.419 93.002 19.293 +2GO H68 H68 H H 0 3.857 92.731 19.327 +2GO H69 H69 H H 0 4.863 91.540 19.027 +2GO H70 H70 H H 0 3.804 90.233 21.017 +2GO H71 H71 H H 0 2.833 91.464 21.262 +2GO H72 H72 H H 0 3.753 90.934 22.439 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2GO O1D O(CC[5]O) +2GO CGD C(C[5]C[5]2)(OC)(O) +2GO O2D O(CC[5]O)(CH3) +2GO CED C(OC)(H)3 +2GO CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO){2|C<3>,2|N<2>} +2GO CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]C)(OH){1|C<4>,1|N<2>,2|C<3>} +2GO OBD O(C[5]C[5,5a]C[5])(H) +2GO C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){3|C<3>} +2GO C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|O<2>,2|C<3>} +2GO CMD C(C[5a]C[5,5a]C[5a])(H)3 +2GO C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +2GO CHD C(C[5a]C[5a]N[5a])2(H) +2GO C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,3|C<3>} +2GO ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){1|C<4>,3|C<3>} +2GO NC N[5a](C[5a]C[5a]C)2{2|C<4>} +2GO C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2GO C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +2GO CAC C(C[5a]C[5a]2)(CH3)(H)2 +2GO CBC C(CC[5a]HH)(H)3 +2GO C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2GO CMC C(C[5a]C[5a]2)(H)3 +2GO C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2GO CHC C(C[5a]C[5a]N[5a])2(H) +2GO NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +2GO C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2GO C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +2GO CAB C(C[5a]C[5a]2)(CH3)(O) +2GO CBB C(CC[5a]O)(H)3 +2GO OBB O(CC[5a]C) +2GO C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2GO CMB C(C[5a]C[5a]2)(H)3 +2GO C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +2GO CHB C(C[5a]C[5a]N[5a])2(H) +2GO CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]C){1|C<4>,1|O<2>,4|C<3>} +2GO C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|N<2>,4|C<3>} +2GO NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +2GO C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +2GO C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +2GO CMA C(C[5a]C[5a]2)(H)3 +2GO C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){3|C<3>} +2GO CAA C(C[5a]C[5a]2)(CCHH)(H)2 +2GO CBA C(CC[5a]HH)(COO)(H)2 +2GO CGA C(CCHH)(OC)(O) +2GO O1A O(CCO) +2GO O2A O(CCHH)(CCO) +2GO C1 C(CCH)(OC)(H)2 +2GO C2 C(CHHO)(CCC)(H) +2GO C3 C(CCHH)(CH3)(CCH) +2GO C4 C(CCC)(H)3 +2GO C5 C(CCHH)(CCC)(H)2 +2GO C6 C(CCHH)2(H)2 +2GO C7 C(CCCH)(CCHH)(H)2 +2GO C8 C(CCHH)2(CH3)(H) +2GO C9 C(CCCH)(H)3 +2GO C10 C(CCCH)(CCHH)(H)2 +2GO C11 C(CCHH)2(H)2 +2GO C12 C(CCCH)(CCHH)(H)2 +2GO C13 C(CCHH)2(CH3)(H) +2GO C14 C(CCCH)(H)3 +2GO C15 C(CCCH)(CCHH)(H)2 +2GO C16 C(CCHH)2(H)2 +2GO C17 C(CCCH)(CCHH)(H)2 +2GO C18 C(CCHH)(CH3)2(H) +2GO C20 C(CCCH)(H)3 +2GO C19 C(CCCH)(H)3 +2GO H1 H(CHHO) +2GO H2 H(CHHO) +2GO H3 H(CHHO) +2GO H6 H(OC[5]) +2GO H7 H(CC[5a]HH) +2GO H8 H(CC[5a]HH) +2GO H9 H(CC[5a]HH) +2GO H10 H(CC[5a]2) +2GO H11 H(CC[5a]CH) +2GO H12 H(CC[5a]CH) +2GO H13 H(CCHH) +2GO H14 H(CCHH) +2GO H15 H(CCHH) +2GO H16 H(CC[5a]HH) +2GO H17 H(CC[5a]HH) +2GO H18 H(CC[5a]HH) +2GO H19 H(CC[5a]2) +2GO H20 H(CCHH) +2GO H21 H(CCHH) +2GO H22 H(CCHH) +2GO H23 H(CC[5a]HH) +2GO H24 H(CC[5a]HH) +2GO H25 H(CC[5a]HH) +2GO H26 H(CC[5a]2) +2GO H27 H(CC[5a]HH) +2GO H28 H(CC[5a]HH) +2GO H29 H(CC[5a]HH) +2GO H30 H(CC[5a]CH) +2GO H31 H(CC[5a]CH) +2GO H32 H(CCCH) +2GO H33 H(CCCH) +2GO H34 H(CCHO) +2GO H35 H(CCHO) +2GO H36 H(CCC) +2GO H37 H(CCHH) +2GO H38 H(CCHH) +2GO H39 H(CCHH) +2GO H40 H(CCCH) +2GO H41 H(CCCH) +2GO H42 H(CCCH) +2GO H43 H(CCCH) +2GO H44 H(CCCH) +2GO H45 H(CCCH) +2GO H46 H(CC3) +2GO H47 H(CCHH) +2GO H48 H(CCHH) +2GO H49 H(CCHH) +2GO H50 H(CCCH) +2GO H51 H(CCCH) +2GO H52 H(CCCH) +2GO H53 H(CCCH) +2GO H54 H(CCCH) +2GO H55 H(CCCH) +2GO H56 H(CC3) +2GO H57 H(CCHH) +2GO H58 H(CCHH) +2GO H59 H(CCHH) +2GO H60 H(CCCH) +2GO H61 H(CCCH) +2GO H62 H(CCCH) +2GO H63 H(CCCH) +2GO H64 H(CCCH) +2GO H65 H(CCCH) +2GO H66 H(CC3) +2GO H67 H(CCHH) +2GO H68 H(CCHH) +2GO H69 H(CCHH) +2GO H70 H(CCHH) +2GO H71 H(CCHH) +2GO H72 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2GO C19 C18 SING 1.516 0.020 1.516 0.020 -2GO C20 C18 SING 1.516 0.020 1.516 0.020 -2GO C9 C8 SING 1.523 0.020 1.523 0.020 -2GO C18 C17 SING 1.517 0.020 1.517 0.020 -2GO C6 C5 SING 1.532 0.018 1.532 0.018 -2GO C6 C7 SING 1.514 0.020 1.514 0.020 -2GO C17 C16 SING 1.514 0.020 1.514 0.020 -2GO C8 C7 SING 1.533 0.010 1.533 0.010 -2GO C8 C10 SING 1.533 0.010 1.533 0.010 -2GO C14 C13 SING 1.523 0.020 1.523 0.020 -2GO C11 C10 SING 1.514 0.020 1.514 0.020 -2GO C11 C12 SING 1.514 0.020 1.514 0.020 -2GO C5 C3 SING 1.506 0.010 1.506 0.010 -2GO C13 C12 SING 1.533 0.010 1.533 0.010 -2GO C13 C15 SING 1.533 0.010 1.533 0.010 -2GO C16 C15 SING 1.514 0.020 1.514 0.020 -2GO C4 C3 SING 1.504 0.010 1.504 0.010 -2GO C3 C2 DOUB 1.327 0.010 1.327 0.010 -2GO C2 C1 SING 1.490 0.010 1.490 0.010 -2GO O1A CGA DOUB 1.199 0.020 1.199 0.020 -2GO CMA C3A SING 1.501 0.014 1.501 0.014 -2GO C3A C2A DOUB 1.362 0.020 1.362 0.020 -2GO C3A C4A SING 1.440 0.020 1.440 0.020 -2GO CGA O2A SING 1.331 0.020 1.331 0.020 -2GO CGA CBA SING 1.498 0.020 1.498 0.020 -2GO CAA C2A SING 1.505 0.013 1.505 0.013 -2GO CAA CBA SING 1.523 0.011 1.523 0.011 -2GO C1 O2A SING 1.456 0.019 1.456 0.019 -2GO C2A C1A SING 1.446 0.018 1.446 0.018 -2GO CMB C2B SING 1.501 0.014 1.501 0.014 -2GO CHB C4A DOUB 1.395 0.020 1.395 0.020 -2GO CHB C1B SING 1.395 0.020 1.395 0.020 -2GO O1D CGD DOUB 1.205 0.012 1.205 0.012 -2GO C4A NA SING 1.371 0.010 1.371 0.010 -2GO CED O2D SING 1.448 0.014 1.448 0.014 -2GO CGD O2D SING 1.335 0.013 1.335 0.013 -2GO CGD CBD SING 1.478 0.020 1.478 0.020 -2GO C1A NA DOUB 1.369 0.020 1.369 0.020 -2GO C1A CHA SING 1.432 0.020 1.432 0.020 -2GO C2B C1B DOUB 1.440 0.020 1.440 0.020 -2GO C2B C3B SING 1.446 0.018 1.446 0.018 -2GO C1B NB SING 1.371 0.010 1.371 0.010 -2GO NA ZN SING 2.031 0.020 2.031 0.020 -2GO CBD CHA SING 1.452 0.016 1.452 0.016 -2GO CBD CAD DOUB 1.412 0.020 1.412 0.020 -2GO CHA C4D DOUB 1.432 0.020 1.432 0.020 -2GO OBB CAB DOUB 1.232 0.020 1.232 0.020 -2GO C3B CAB SING 1.450 0.020 1.450 0.020 -2GO C3B C4B DOUB 1.452 0.016 1.452 0.016 -2GO NB ZN SING 2.031 0.020 2.031 0.020 -2GO NB C4B SING 1.371 0.010 1.371 0.010 -2GO CAD OBD SING 1.338 0.020 1.338 0.020 -2GO CAD C3D SING 1.412 0.020 1.412 0.020 -2GO CAB CBB SING 1.496 0.020 1.496 0.020 -2GO ZN ND SING 2.031 0.020 2.031 0.020 -2GO ZN NC SING 2.031 0.020 2.031 0.020 -2GO C4D C3D SING 1.432 0.020 1.432 0.020 -2GO C4D ND SING 1.369 0.020 1.369 0.020 -2GO C4B CHC SING 1.395 0.020 1.395 0.020 -2GO C3D C2D DOUB 1.438 0.011 1.438 0.011 -2GO ND C1D SING 1.351 0.016 1.351 0.016 -2GO CHC C1C DOUB 1.395 0.020 1.395 0.020 -2GO NC C1C SING 1.371 0.010 1.371 0.010 -2GO NC C4C DOUB 1.371 0.010 1.371 0.010 -2GO C1D C2D SING 1.438 0.011 1.438 0.011 -2GO C1D CHD DOUB 1.395 0.020 1.395 0.020 -2GO C2D CMD SING 1.494 0.014 1.494 0.014 -2GO C1C C2C SING 1.440 0.020 1.440 0.020 -2GO C4C CHD SING 1.395 0.020 1.395 0.020 -2GO C4C C3C SING 1.443 0.019 1.443 0.019 -2GO CBC CAC SING 1.517 0.020 1.517 0.020 -2GO C2C C3C DOUB 1.362 0.020 1.362 0.020 -2GO C2C CMC SING 1.501 0.014 1.501 0.014 -2GO C3C CAC SING 1.503 0.013 1.503 0.013 -2GO CED H1 SING 1.089 0.010 0.973 0.020 -2GO CED H2 SING 1.089 0.010 0.973 0.020 -2GO CED H3 SING 1.089 0.010 0.973 0.020 -2GO OBD H6 SING 0.970 0.012 0.871 0.020 -2GO CMD H7 SING 1.089 0.010 0.969 0.019 -2GO CMD H8 SING 1.089 0.010 0.969 0.019 -2GO CMD H9 SING 1.089 0.010 0.969 0.019 -2GO CHD H10 SING 1.082 0.013 0.948 0.020 -2GO CAC H11 SING 1.089 0.010 0.984 0.018 -2GO CAC H12 SING 1.089 0.010 0.984 0.018 -2GO CBC H13 SING 1.089 0.010 0.972 0.020 -2GO CBC H14 SING 1.089 0.010 0.972 0.020 -2GO CBC H15 SING 1.089 0.010 0.972 0.020 -2GO CMC H16 SING 1.089 0.010 0.969 0.019 -2GO CMC H17 SING 1.089 0.010 0.969 0.019 -2GO CMC H18 SING 1.089 0.010 0.969 0.019 -2GO CHC H19 SING 1.082 0.013 0.948 0.020 -2GO CBB H20 SING 1.089 0.010 0.970 0.020 -2GO CBB H21 SING 1.089 0.010 0.970 0.020 -2GO CBB H22 SING 1.089 0.010 0.970 0.020 -2GO CMB H23 SING 1.089 0.010 0.969 0.019 -2GO CMB H24 SING 1.089 0.010 0.969 0.019 -2GO CMB H25 SING 1.089 0.010 0.969 0.019 -2GO CHB H26 SING 1.082 0.013 0.948 0.020 -2GO CMA H27 SING 1.089 0.010 0.969 0.019 -2GO CMA H28 SING 1.089 0.010 0.969 0.019 -2GO CMA H29 SING 1.089 0.010 0.969 0.019 -2GO CAA H30 SING 1.089 0.010 0.982 0.017 -2GO CAA H31 SING 1.089 0.010 0.982 0.017 -2GO CBA H32 SING 1.089 0.010 0.978 0.020 -2GO CBA H33 SING 1.089 0.010 0.978 0.020 -2GO C1 H34 SING 1.089 0.010 0.985 0.020 -2GO C1 H35 SING 1.089 0.010 0.985 0.020 -2GO C2 H36 SING 1.082 0.013 0.955 0.020 -2GO C4 H37 SING 1.089 0.010 0.970 0.020 -2GO C4 H38 SING 1.089 0.010 0.970 0.020 -2GO C4 H39 SING 1.089 0.010 0.970 0.020 -2GO C5 H40 SING 1.089 0.010 0.978 0.018 -2GO C5 H41 SING 1.089 0.010 0.978 0.018 -2GO C6 H42 SING 1.089 0.010 0.982 0.020 -2GO C6 H43 SING 1.089 0.010 0.982 0.020 -2GO C7 H44 SING 1.089 0.010 0.978 0.018 -2GO C7 H45 SING 1.089 0.010 0.978 0.018 -2GO C8 H46 SING 1.089 0.010 0.984 0.016 -2GO C9 H47 SING 1.089 0.010 0.974 0.020 -2GO C9 H48 SING 1.089 0.010 0.974 0.020 -2GO C9 H49 SING 1.089 0.010 0.974 0.020 -2GO C10 H50 SING 1.089 0.010 0.978 0.018 -2GO C10 H51 SING 1.089 0.010 0.978 0.018 -2GO C11 H52 SING 1.089 0.010 0.982 0.020 -2GO C11 H53 SING 1.089 0.010 0.982 0.020 -2GO C12 H54 SING 1.089 0.010 0.978 0.018 -2GO C12 H55 SING 1.089 0.010 0.978 0.018 -2GO C13 H56 SING 1.089 0.010 0.984 0.016 -2GO C14 H57 SING 1.089 0.010 0.974 0.020 -2GO C14 H58 SING 1.089 0.010 0.974 0.020 -2GO C14 H59 SING 1.089 0.010 0.974 0.020 -2GO C15 H60 SING 1.089 0.010 0.978 0.018 -2GO C15 H61 SING 1.089 0.010 0.978 0.018 -2GO C16 H62 SING 1.089 0.010 0.982 0.020 -2GO C16 H63 SING 1.089 0.010 0.982 0.020 -2GO C17 H64 SING 1.089 0.010 0.978 0.018 -2GO C17 H65 SING 1.089 0.010 0.978 0.018 -2GO C18 H66 SING 1.089 0.010 0.987 0.017 -2GO C20 H67 SING 1.089 0.010 0.974 0.020 -2GO C20 H68 SING 1.089 0.010 0.974 0.020 -2GO C20 H69 SING 1.089 0.010 0.974 0.020 -2GO C19 H70 SING 1.089 0.010 0.974 0.020 -2GO C19 H71 SING 1.089 0.010 0.974 0.020 -2GO C19 H72 SING 1.089 0.010 0.974 0.020 +2GO NA ZN SING n 2.04 0.05 2.04 0.05 +2GO NB ZN SING n 2.04 0.05 2.04 0.05 +2GO ZN ND SING n 2.04 0.05 2.04 0.05 +2GO ZN NC SING n 2.04 0.05 2.04 0.05 +2GO C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +2GO C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +2GO C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +2GO C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +2GO C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +2GO C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +2GO C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +2GO C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +2GO C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +2GO C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +2GO C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +2GO C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +2GO C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +2GO C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +2GO C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +2GO C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +2GO C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +2GO C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +2GO C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +2GO CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +2GO C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +2GO C3A C2A DOUBLE y 1.398 0.0134 1.398 0.0134 +2GO C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +2GO CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +2GO CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +2GO C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +2GO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +2GO O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +2GO C1A C2A SINGLE y 1.402 0.0200 1.402 0.0200 +2GO C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +2GO CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +2GO C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +2GO O1D CGD DOUBLE n 1.206 0.0123 1.206 0.0123 +2GO NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +2GO O2D CED SINGLE n 1.449 0.0103 1.449 0.0103 +2GO CGD O2D SINGLE n 1.336 0.0127 1.336 0.0127 +2GO CGD CBD SINGLE n 1.469 0.0151 1.469 0.0151 +2GO C1A NA SINGLE y 1.383 0.0100 1.383 0.0100 +2GO CHA C1A DOUBLE n 1.453 0.0200 1.453 0.0200 +2GO C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 +2GO C3B C2B DOUBLE y 1.399 0.0200 1.399 0.0200 +2GO NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +2GO CBD CHA SINGLE n 1.408 0.0200 1.408 0.0200 +2GO CBD CAD DOUBLE n 1.419 0.0152 1.419 0.0152 +2GO C4D CHA SINGLE n 1.465 0.0200 1.465 0.0200 +2GO CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +2GO C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +2GO C4B C3B SINGLE y 1.402 0.0197 1.402 0.0197 +2GO NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +2GO CAD OBD SINGLE n 1.341 0.0175 1.341 0.0175 +2GO CAD C3D SINGLE n 1.469 0.0200 1.469 0.0200 +2GO CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +2GO C3D C4D DOUBLE y 1.408 0.0200 1.408 0.0200 +2GO C4D ND SINGLE y 1.328 0.0200 1.328 0.0200 +2GO CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +2GO C3D C2D SINGLE y 1.421 0.0200 1.421 0.0200 +2GO C1D ND SINGLE y 1.388 0.0200 1.388 0.0200 +2GO C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +2GO NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +2GO NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +2GO C2D C1D DOUBLE y 1.403 0.0200 1.403 0.0200 +2GO C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +2GO C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +2GO C2C C1C SINGLE y 1.361 0.0165 1.361 0.0165 +2GO CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +2GO C4C C3C SINGLE y 1.374 0.0147 1.374 0.0147 +2GO CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +2GO C3C C2C DOUBLE y 1.361 0.0149 1.361 0.0149 +2GO C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +2GO C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +2GO CED H1 SINGLE n 1.092 0.0100 0.971 0.0163 +2GO CED H2 SINGLE n 1.092 0.0100 0.971 0.0163 +2GO CED H3 SINGLE n 1.092 0.0100 0.971 0.0163 +2GO OBD H6 SINGLE n 0.966 0.0059 0.861 0.0200 +2GO CMD H7 SINGLE n 1.092 0.0100 0.972 0.0113 +2GO CMD H8 SINGLE n 1.092 0.0100 0.972 0.0113 +2GO CMD H9 SINGLE n 1.092 0.0100 0.972 0.0113 +2GO CHD H10 SINGLE n 1.085 0.0150 0.948 0.0107 +2GO CAC H11 SINGLE n 1.092 0.0100 0.985 0.0107 +2GO CAC H12 SINGLE n 1.092 0.0100 0.985 0.0107 +2GO CBC H13 SINGLE n 1.092 0.0100 0.975 0.0134 +2GO CBC H14 SINGLE n 1.092 0.0100 0.975 0.0134 +2GO CBC H15 SINGLE n 1.092 0.0100 0.975 0.0134 +2GO CMC H16 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMC H17 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMC H18 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CHC H19 SINGLE n 1.085 0.0150 0.948 0.0107 +2GO CBB H20 SINGLE n 1.092 0.0100 0.967 0.0175 +2GO CBB H21 SINGLE n 1.092 0.0100 0.967 0.0175 +2GO CBB H22 SINGLE n 1.092 0.0100 0.967 0.0175 +2GO CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMB H24 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMB H25 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CHB H26 SINGLE n 1.085 0.0150 0.948 0.0107 +2GO CMA H27 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMA H28 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CMA H29 SINGLE n 1.092 0.0100 0.971 0.0135 +2GO CAA H30 SINGLE n 1.092 0.0100 0.983 0.0149 +2GO CAA H31 SINGLE n 1.092 0.0100 0.983 0.0149 +2GO CBA H32 SINGLE n 1.092 0.0100 0.985 0.0125 +2GO CBA H33 SINGLE n 1.092 0.0100 0.985 0.0125 +2GO C1 H34 SINGLE n 1.092 0.0100 0.982 0.0200 +2GO C1 H35 SINGLE n 1.092 0.0100 0.982 0.0200 +2GO C2 H36 SINGLE n 1.085 0.0150 0.943 0.0155 +2GO C4 H37 SINGLE n 1.092 0.0100 0.969 0.0191 +2GO C4 H38 SINGLE n 1.092 0.0100 0.969 0.0191 +2GO C4 H39 SINGLE n 1.092 0.0100 0.969 0.0191 +2GO C5 H40 SINGLE n 1.092 0.0100 0.977 0.0121 +2GO C5 H41 SINGLE n 1.092 0.0100 0.977 0.0121 +2GO C6 H42 SINGLE n 1.092 0.0100 0.982 0.0161 +2GO C6 H43 SINGLE n 1.092 0.0100 0.982 0.0161 +2GO C7 H44 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C7 H45 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C8 H46 SINGLE n 1.092 0.0100 0.994 0.0103 +2GO C9 H47 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C9 H48 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C9 H49 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C10 H50 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C10 H51 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C11 H52 SINGLE n 1.092 0.0100 0.982 0.0163 +2GO C11 H53 SINGLE n 1.092 0.0100 0.982 0.0163 +2GO C12 H54 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C12 H55 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C13 H56 SINGLE n 1.092 0.0100 0.994 0.0103 +2GO C14 H57 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C14 H58 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C14 H59 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C15 H60 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C15 H61 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C16 H62 SINGLE n 1.092 0.0100 0.982 0.0163 +2GO C16 H63 SINGLE n 1.092 0.0100 0.982 0.0163 +2GO C17 H64 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C17 H65 SINGLE n 1.092 0.0100 0.982 0.0111 +2GO C18 H66 SINGLE n 1.092 0.0100 0.992 0.0164 +2GO C20 H67 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C20 H68 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C20 H69 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C19 H70 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C19 H71 SINGLE n 1.092 0.0100 0.972 0.0156 +2GO C19 H72 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -317,276 +460,268 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2GO O1D CGD O2D 123.226 1.23 -2GO O1D CGD CBD 125.009 1.28 -2GO O2D CGD CBD 111.765 1.22 -2GO CED O2D CGD 115.740 1.46 -2GO O2D CED H1 109.358 1.24 -2GO O2D CED H2 109.358 1.24 -2GO O2D CED H3 109.358 1.24 -2GO H1 CED H2 109.540 2.23 -2GO H1 CED H3 109.540 2.23 -2GO H2 CED H3 109.540 2.23 -2GO CGD CBD CHA 126.081 1.97 -2GO CGD CBD CAD 126.768 3.00 -2GO CHA CBD CAD 107.152 3.00 -2GO CBD CAD OBD 126.563 3.00 -2GO CBD CAD C3D 106.873 3.00 -2GO OBD CAD C3D 126.563 3.00 -2GO CAD OBD H6 107.975 2.10 -2GO CAD C3D C4D 107.152 3.00 -2GO CAD C3D C2D 143.597 3.00 -2GO C4D C3D C2D 109.252 3.00 -2GO C3D C2D C1D 106.768 3.00 -2GO C3D C2D CMD 126.616 0.27 -2GO C1D C2D CMD 126.616 0.27 -2GO C2D CMD H7 109.471 3.00 -2GO C2D CMD H8 109.471 3.00 -2GO C2D CMD H9 109.471 3.00 -2GO H7 CMD H8 109.268 1.46 -2GO H7 CMD H9 109.268 1.46 -2GO H8 CMD H9 109.268 1.46 -2GO ND C1D C2D 106.847 2.18 -2GO ND C1D CHD 119.890 3.00 -2GO C2D C1D CHD 133.263 0.69 -2GO C1D CHD C4C 125.179 1.12 -2GO C1D CHD H10 117.411 0.58 -2GO C4C CHD H10 117.411 0.58 -2GO CHA C4D C3D 109.412 3.00 -2GO CHA C4D ND 119.056 3.00 -2GO C3D C4D ND 110.586 3.00 -2GO ZN ND C4D 121.225 3.00 -2GO ZN ND C1D 117.481 3.00 -2GO C4D ND C1D 106.548 3.00 -2GO NA ZN NB 109.471 3.00 -2GO NA ZN ND 109.471 3.00 -2GO NA ZN NC 109.471 3.00 -2GO NB ZN ND 109.471 3.00 -2GO NB ZN NC 109.471 3.00 -2GO ND ZN NC 109.471 3.00 -2GO ZN NC C1C 117.048 3.00 -2GO ZN NC C4C 117.481 3.00 -2GO C1C NC C4C 106.064 1.64 -2GO NC C4C CHD 122.488 1.90 -2GO NC C4C C3C 110.271 1.33 -2GO CHD C4C C3C 127.241 1.87 -2GO C4C C3C C2C 106.694 1.20 -2GO C4C C3C CAC 125.341 1.10 -2GO C2C C3C CAC 127.966 2.02 -2GO CBC CAC C3C 112.693 1.40 -2GO CBC CAC H11 108.933 1.31 -2GO CBC CAC H12 108.933 1.31 -2GO C3C CAC H11 109.320 1.72 -2GO C3C CAC H12 109.320 1.72 -2GO H11 CAC H12 107.576 1.91 -2GO CAC CBC H13 109.564 1.54 -2GO CAC CBC H14 109.564 1.54 -2GO CAC CBC H15 109.564 1.54 -2GO H13 CBC H14 109.338 1.56 -2GO H13 CBC H15 109.338 1.56 -2GO H14 CBC H15 109.338 1.56 -2GO C1C C2C C3C 106.908 1.63 -2GO C1C C2C CMC 126.300 2.60 -2GO C3C C2C CMC 126.792 2.46 -2GO C2C CMC H16 109.504 0.31 -2GO C2C CMC H17 109.504 0.31 -2GO C2C CMC H18 109.504 0.31 -2GO H16 CMC H17 109.268 1.46 -2GO H16 CMC H18 109.268 1.46 -2GO H17 CMC H18 109.268 1.46 -2GO CHC C1C NC 122.055 1.90 -2GO CHC C1C C2C 127.882 1.10 -2GO NC C1C C2C 110.063 2.94 -2GO C4B CHC C1C 124.746 1.12 -2GO C4B CHC H19 117.627 0.58 -2GO C1C CHC H19 117.627 0.58 -2GO C1B NB ZN 117.048 3.00 -2GO C1B NB C4B 105.631 1.64 -2GO ZN NB C4B 117.048 3.00 -2GO C3B C4B NB 110.888 3.00 -2GO C3B C4B CHC 127.057 3.00 -2GO NB C4B CHC 122.055 1.90 -2GO C2B C3B CAB 126.733 3.00 -2GO C2B C3B C4B 107.055 0.51 -2GO CAB C3B C4B 126.212 3.00 -2GO OBB CAB C3B 120.920 2.04 -2GO OBB CAB CBB 119.389 1.57 -2GO C3B CAB CBB 119.691 1.50 -2GO CAB CBB H20 109.499 0.24 -2GO CAB CBB H21 109.499 0.24 -2GO CAB CBB H22 109.499 0.24 -2GO H20 CBB H21 109.348 1.73 -2GO H20 CBB H22 109.348 1.73 -2GO H21 CBB H22 109.348 1.73 -2GO CMB C2B C1B 125.488 2.60 -2GO CMB C2B C3B 127.716 1.91 -2GO C1B C2B C3B 106.795 0.36 -2GO C2B CMB H23 109.504 0.31 -2GO C2B CMB H24 109.504 0.31 -2GO C2B CMB H25 109.504 0.31 -2GO H23 CMB H24 109.268 1.46 -2GO H23 CMB H25 109.268 1.46 -2GO H24 CMB H25 109.268 1.46 -2GO CHB C1B C2B 128.315 1.10 -2GO CHB C1B NB 122.055 1.90 -2GO C2B C1B NB 109.630 2.94 -2GO C4A CHB C1B 124.746 1.12 -2GO C4A CHB H26 117.627 0.58 -2GO C1B CHB H26 117.627 0.58 -2GO C1A CHA CBD 131.965 3.00 -2GO C1A CHA C4D 118.623 3.00 -2GO CBD CHA C4D 109.412 3.00 -2GO C2A C1A NA 109.083 2.41 -2GO C2A C1A CHA 132.272 3.00 -2GO NA C1A CHA 118.645 3.00 -2GO C4A NA C1A 107.088 0.31 -2GO C4A NA ZN 117.048 3.00 -2GO C1A NA ZN 121.225 3.00 -2GO C3A C4A CHB 128.028 1.10 -2GO C3A C4A NA 109.917 2.94 -2GO CHB C4A NA 122.055 1.90 -2GO CMA C3A C2A 126.865 2.46 -2GO CMA C3A C4A 126.373 2.60 -2GO C2A C3A C4A 106.762 1.63 -2GO C3A CMA H27 109.504 0.31 -2GO C3A CMA H28 109.504 0.31 -2GO C3A CMA H29 109.504 0.31 -2GO H27 CMA H28 109.268 1.46 -2GO H27 CMA H29 109.268 1.46 -2GO H28 CMA H29 109.268 1.46 -2GO C3A C2A CAA 127.765 0.89 -2GO C3A C2A C1A 107.150 0.44 -2GO CAA C2A C1A 125.084 1.44 -2GO C2A CAA CBA 113.577 0.19 -2GO C2A CAA H30 108.929 0.59 -2GO C2A CAA H31 108.929 0.59 -2GO CBA CAA H30 109.002 1.44 -2GO CBA CAA H31 109.002 1.44 -2GO H30 CAA H31 107.813 0.92 -2GO CGA CBA CAA 114.747 1.87 -2GO CGA CBA H32 108.922 1.10 -2GO CGA CBA H33 108.922 1.10 -2GO CAA CBA H32 108.801 1.64 -2GO CAA CBA H33 108.801 1.64 -2GO H32 CBA H33 107.724 1.61 -2GO O1A CGA O2A 123.290 1.65 -2GO O1A CGA CBA 124.915 2.08 -2GO O2A CGA CBA 111.796 2.22 -2GO CGA O2A C1 115.948 1.95 -2GO C2 C1 O2A 109.255 2.66 -2GO C2 C1 H34 110.139 0.75 -2GO C2 C1 H35 110.139 0.75 -2GO O2A C1 H34 109.840 0.55 -2GO O2A C1 H35 109.840 0.55 -2GO H34 C1 H35 108.437 1.83 -2GO C3 C2 C1 126.647 1.21 -2GO C3 C2 H36 116.554 0.82 -2GO C1 C2 H36 116.799 1.25 -2GO C5 C3 C4 115.259 0.97 -2GO C5 C3 C2 121.588 1.98 -2GO C4 C3 C2 123.153 1.79 -2GO C3 C4 H37 109.558 0.56 -2GO C3 C4 H38 109.558 0.56 -2GO C3 C4 H39 109.558 0.56 -2GO H37 C4 H38 109.299 1.45 -2GO H37 C4 H39 109.299 1.45 -2GO H38 C4 H39 109.299 1.45 -2GO C6 C5 C3 114.409 2.07 -2GO C6 C5 H40 108.793 0.68 -2GO C6 C5 H41 108.793 0.68 -2GO C3 C5 H40 108.746 0.68 -2GO C3 C5 H41 108.746 0.68 -2GO H40 C5 H41 107.763 1.37 -2GO C5 C6 C7 112.852 3.00 -2GO C5 C6 H42 108.748 0.82 -2GO C5 C6 H43 108.748 0.82 -2GO C7 C6 H42 108.542 1.41 -2GO C7 C6 H43 108.542 1.41 -2GO H42 C6 H43 107.745 1.36 -2GO C6 C7 C8 114.569 1.72 -2GO C6 C7 H44 108.395 1.00 -2GO C6 C7 H45 108.395 1.00 -2GO C8 C7 H44 108.532 0.55 -2GO C8 C7 H45 108.532 0.55 -2GO H44 C7 H45 107.701 0.89 -2GO C9 C8 C7 111.024 0.83 -2GO C9 C8 C10 111.024 0.83 -2GO C9 C8 H46 108.166 1.82 -2GO C7 C8 C10 112.276 2.44 -2GO C7 C8 H46 107.251 1.95 -2GO C10 C8 H46 107.251 1.95 -2GO C8 C9 H47 109.534 0.84 -2GO C8 C9 H48 109.534 0.84 -2GO C8 C9 H49 109.534 0.84 -2GO H47 C9 H48 109.300 1.49 -2GO H47 C9 H49 109.300 1.49 -2GO H48 C9 H49 109.300 1.49 -2GO C8 C10 C11 114.569 1.72 -2GO C8 C10 H50 108.532 0.55 -2GO C8 C10 H51 108.532 0.55 -2GO C11 C10 H50 108.395 1.00 -2GO C11 C10 H51 108.395 1.00 -2GO H50 C10 H51 107.701 0.89 -2GO C10 C11 C12 113.208 1.45 -2GO C10 C11 H52 108.542 1.41 -2GO C10 C11 H53 108.542 1.41 -2GO C12 C11 H52 108.542 1.41 -2GO C12 C11 H53 108.542 1.41 -2GO H52 C11 H53 107.745 1.36 -2GO C11 C12 C13 114.569 1.72 -2GO C11 C12 H54 108.395 1.00 -2GO C11 C12 H55 108.395 1.00 -2GO C13 C12 H54 108.532 0.55 -2GO C13 C12 H55 108.532 0.55 -2GO H54 C12 H55 107.701 0.89 -2GO C14 C13 C12 111.024 0.83 -2GO C14 C13 C15 111.024 0.83 -2GO C14 C13 H56 108.166 1.82 -2GO C12 C13 C15 112.276 2.44 -2GO C12 C13 H56 107.251 1.95 -2GO C15 C13 H56 107.251 1.95 -2GO C13 C14 H57 109.534 0.84 -2GO C13 C14 H58 109.534 0.84 -2GO C13 C14 H59 109.534 0.84 -2GO H57 C14 H58 109.300 1.49 -2GO H57 C14 H59 109.300 1.49 -2GO H58 C14 H59 109.300 1.49 -2GO C13 C15 C16 114.569 1.72 -2GO C13 C15 H60 108.532 0.55 -2GO C13 C15 H61 108.532 0.55 -2GO C16 C15 H60 108.395 1.00 -2GO C16 C15 H61 108.395 1.00 -2GO H60 C15 H61 107.701 0.89 -2GO C17 C16 C15 113.208 1.45 -2GO C17 C16 H62 108.542 1.41 -2GO C17 C16 H63 108.542 1.41 -2GO C15 C16 H62 108.542 1.41 -2GO C15 C16 H63 108.542 1.41 -2GO H62 C16 H63 107.745 1.36 -2GO C18 C17 C16 115.754 1.35 -2GO C18 C17 H64 108.369 0.75 -2GO C18 C17 H65 108.369 0.75 -2GO C16 C17 H64 108.395 1.00 -2GO C16 C17 H65 108.395 1.00 -2GO H64 C17 H65 107.701 0.89 -2GO C19 C18 C20 110.499 2.07 -2GO C19 C18 C17 111.491 2.05 -2GO C19 C18 H66 107.911 2.01 -2GO C20 C18 C17 111.491 2.05 -2GO C20 C18 H66 107.911 2.01 -2GO C17 C18 H66 107.857 1.78 -2GO C18 C20 H67 109.485 0.79 -2GO C18 C20 H68 109.485 0.79 -2GO C18 C20 H69 109.485 0.79 -2GO H67 C20 H68 109.300 1.49 -2GO H67 C20 H69 109.300 1.49 -2GO H68 C20 H69 109.300 1.49 -2GO C18 C19 H70 109.485 0.79 -2GO C18 C19 H71 109.485 0.79 -2GO C18 C19 H72 109.485 0.79 -2GO H70 C19 H71 109.300 1.49 -2GO H70 C19 H72 109.300 1.49 -2GO H71 C19 H72 109.300 1.49 +2GO O1D CGD O2D 123.308 1.91 +2GO O1D CGD CBD 124.962 1.94 +2GO O2D CGD CBD 111.731 1.50 +2GO CED O2D CGD 115.775 1.50 +2GO O2D CED H1 109.385 1.50 +2GO O2D CED H2 109.385 1.50 +2GO O2D CED H3 109.385 1.50 +2GO H1 CED H2 109.526 2.98 +2GO H1 CED H3 109.526 2.98 +2GO H2 CED H3 109.526 2.98 +2GO CGD CBD CHA 127.636 3.00 +2GO CGD CBD CAD 124.594 3.00 +2GO CHA CBD CAD 107.770 3.00 +2GO CBD CAD OBD 128.543 3.00 +2GO CBD CAD C3D 107.714 3.00 +2GO OBD CAD C3D 123.744 3.00 +2GO CAD OBD H6 109.794 3.00 +2GO CAD C3D C4D 107.818 1.50 +2GO CAD C3D C2D 143.829 3.00 +2GO C4D C3D C2D 108.353 3.00 +2GO C3D C2D C1D 107.874 3.00 +2GO C3D C2D CMD 125.941 2.54 +2GO C1D C2D CMD 126.185 3.00 +2GO C2D CMD H7 109.553 1.50 +2GO C2D CMD H8 109.553 1.50 +2GO C2D CMD H9 109.553 1.50 +2GO H7 CMD H8 109.464 1.50 +2GO H7 CMD H9 109.464 1.50 +2GO H8 CMD H9 109.464 1.50 +2GO ND C1D C2D 109.276 1.50 +2GO ND C1D CHD 122.485 3.00 +2GO C2D C1D CHD 128.239 3.00 +2GO C1D CHD C4C 124.237 3.00 +2GO C1D CHD H10 117.882 3.00 +2GO C4C CHD H10 117.882 3.00 +2GO CHA C4D C3D 108.984 1.50 +2GO CHA C4D ND 142.106 3.00 +2GO C3D C4D ND 108.910 3.00 +2GO C4D ND C1D 105.587 1.50 +2GO C1C NC C4C 105.249 3.00 +2GO NC C4C CHD 122.751 3.00 +2GO NC C4C C3C 108.743 1.50 +2GO CHD C4C C3C 128.506 3.00 +2GO C4C C3C C2C 108.632 3.00 +2GO C4C C3C CAC 125.476 3.00 +2GO C2C C3C CAC 125.891 1.50 +2GO CBC CAC C3C 112.705 1.50 +2GO CBC CAC H11 108.996 1.50 +2GO CBC CAC H12 108.996 1.50 +2GO C3C CAC H11 109.068 1.50 +2GO C3C CAC H12 109.068 1.50 +2GO H11 CAC H12 107.849 1.50 +2GO CAC CBC H13 109.532 1.50 +2GO CAC CBC H14 109.532 1.50 +2GO CAC CBC H15 109.532 1.50 +2GO H13 CBC H14 109.323 2.47 +2GO H13 CBC H15 109.323 2.47 +2GO H14 CBC H15 109.323 2.47 +2GO C1C C2C C3C 108.632 3.00 +2GO C1C C2C CMC 126.624 1.50 +2GO C3C C2C CMC 124.744 3.00 +2GO C2C CMC H16 109.572 1.50 +2GO C2C CMC H17 109.572 1.50 +2GO C2C CMC H18 109.572 1.50 +2GO H16 CMC H17 109.322 1.87 +2GO H16 CMC H18 109.322 1.87 +2GO H17 CMC H18 109.322 1.87 +2GO CHC C1C NC 122.751 3.00 +2GO CHC C1C C2C 128.506 3.00 +2GO NC C1C C2C 108.743 1.50 +2GO C4B CHC C1C 124.237 3.00 +2GO C4B CHC H19 117.882 3.00 +2GO C1C CHC H19 117.882 3.00 +2GO C1B NB C4B 105.796 3.00 +2GO C3B C4B NB 109.294 2.29 +2GO C3B C4B CHC 128.949 3.00 +2GO NB C4B CHC 121.757 3.00 +2GO C2B C3B CAB 128.774 3.00 +2GO C2B C3B C4B 107.432 3.00 +2GO CAB C3B C4B 123.794 3.00 +2GO OBB CAB C3B 120.779 1.85 +2GO OBB CAB CBB 119.517 1.72 +2GO C3B CAB CBB 119.704 1.52 +2GO CAB CBB H20 109.479 1.50 +2GO CAB CBB H21 109.479 1.50 +2GO CAB CBB H22 109.479 1.50 +2GO H20 CBB H21 109.388 2.41 +2GO H20 CBB H22 109.388 2.41 +2GO H21 CBB H22 109.388 2.41 +2GO CMB C2B C1B 125.622 1.50 +2GO CMB C2B C3B 126.192 1.55 +2GO C1B C2B C3B 108.186 3.00 +2GO C2B CMB H23 109.572 1.50 +2GO C2B CMB H24 109.572 1.50 +2GO C2B CMB H25 109.572 1.50 +2GO H23 CMB H24 109.322 1.87 +2GO H23 CMB H25 109.322 1.87 +2GO H24 CMB H25 109.322 1.87 +2GO CHB C1B C2B 128.232 3.00 +2GO CHB C1B NB 122.477 3.00 +2GO C2B C1B NB 109.291 1.50 +2GO C4A CHB C1B 124.237 3.00 +2GO C4A CHB H26 117.882 3.00 +2GO C1B CHB H26 117.882 3.00 +2GO C1A CHA CBD 127.784 3.00 +2GO C1A CHA C4D 124.502 3.00 +2GO CBD CHA C4D 107.714 3.00 +2GO C2A C1A NA 108.803 1.50 +2GO C2A C1A CHA 129.452 3.00 +2GO NA C1A CHA 121.745 2.86 +2GO C4A NA C1A 106.500 1.50 +2GO C3A C4A CHB 128.248 3.00 +2GO C3A C4A NA 109.259 1.50 +2GO CHB C4A NA 122.493 3.00 +2GO CMA C3A C2A 124.626 2.45 +2GO CMA C3A C4A 127.805 1.50 +2GO C2A C3A C4A 107.569 3.00 +2GO C3A CMA H27 109.572 1.50 +2GO C3A CMA H28 109.572 1.50 +2GO C3A CMA H29 109.572 1.50 +2GO H27 CMA H28 109.322 1.87 +2GO H27 CMA H29 109.322 1.87 +2GO H28 CMA H29 109.322 1.87 +2GO C3A C2A CAA 126.743 3.00 +2GO C3A C2A C1A 107.869 3.00 +2GO CAA C2A C1A 125.388 3.00 +2GO C2A CAA CBA 114.394 2.00 +2GO C2A CAA H30 109.035 1.50 +2GO C2A CAA H31 109.035 1.50 +2GO CBA CAA H30 108.631 1.50 +2GO CBA CAA H31 108.631 1.50 +2GO H30 CAA H31 107.419 2.31 +2GO CGA CBA CAA 113.785 2.65 +2GO CGA CBA H32 109.053 1.50 +2GO CGA CBA H33 109.053 1.50 +2GO CAA CBA H32 108.790 1.50 +2GO CAA CBA H33 108.790 1.50 +2GO H32 CBA H33 107.505 1.50 +2GO O1A CGA O2A 123.065 1.56 +2GO O1A CGA CBA 125.323 1.50 +2GO O2A CGA CBA 111.612 3.00 +2GO CGA O2A C1 116.186 3.00 +2GO C2 C1 O2A 109.743 3.00 +2GO C2 C1 H34 109.744 1.70 +2GO C2 C1 H35 109.744 1.70 +2GO O2A C1 H34 109.337 1.50 +2GO O2A C1 H35 109.337 1.50 +2GO H34 C1 H35 108.530 1.50 +2GO C3 C2 C1 126.687 1.50 +2GO C3 C2 H36 116.454 1.50 +2GO C1 C2 H36 116.859 3.00 +2GO C5 C3 C4 115.400 1.50 +2GO C5 C3 C2 121.464 3.00 +2GO C4 C3 C2 123.136 3.00 +2GO C3 C4 H37 109.593 1.50 +2GO C3 C4 H38 109.593 1.50 +2GO C3 C4 H39 109.593 1.50 +2GO H37 C4 H38 109.310 2.16 +2GO H37 C4 H39 109.310 2.16 +2GO H38 C4 H39 109.310 2.16 +2GO C6 C5 C3 113.665 2.18 +2GO C6 C5 H40 108.443 1.50 +2GO C6 C5 H41 108.443 1.50 +2GO C3 C5 H40 108.787 1.50 +2GO C3 C5 H41 108.787 1.50 +2GO H40 C5 H41 107.670 1.50 +2GO C5 C6 C7 113.945 2.56 +2GO C5 C6 H42 108.455 2.25 +2GO C5 C6 H43 108.455 2.25 +2GO C7 C6 H42 108.686 1.50 +2GO C7 C6 H43 108.686 1.50 +2GO H42 C6 H43 107.566 1.82 +2GO C6 C7 C8 113.555 1.50 +2GO C6 C7 H44 108.411 1.50 +2GO C6 C7 H45 108.411 1.50 +2GO C8 C7 H44 108.535 1.50 +2GO C8 C7 H45 108.535 1.50 +2GO H44 C7 H45 107.516 1.50 +2GO C9 C8 C7 111.582 1.50 +2GO C9 C8 C10 111.582 1.50 +2GO C9 C8 H46 108.047 1.59 +2GO C7 C8 C10 112.181 3.00 +2GO C7 C8 H46 106.964 2.50 +2GO C10 C8 H46 106.964 2.50 +2GO C8 C9 H47 109.709 1.50 +2GO C8 C9 H48 109.709 1.50 +2GO C8 C9 H49 109.709 1.50 +2GO H47 C9 H48 109.390 1.50 +2GO H47 C9 H49 109.390 1.50 +2GO H48 C9 H49 109.390 1.50 +2GO C8 C10 C11 113.555 1.50 +2GO C8 C10 H50 108.535 1.50 +2GO C8 C10 H51 108.535 1.50 +2GO C11 C10 H50 108.411 1.50 +2GO C11 C10 H51 108.411 1.50 +2GO H50 C10 H51 107.516 1.50 +2GO C10 C11 C12 114.412 3.00 +2GO C10 C11 H52 108.686 1.50 +2GO C10 C11 H53 108.686 1.50 +2GO C12 C11 H52 108.686 1.50 +2GO C12 C11 H53 108.686 1.50 +2GO H52 C11 H53 107.566 1.82 +2GO C11 C12 C13 113.555 1.50 +2GO C11 C12 H54 108.411 1.50 +2GO C11 C12 H55 108.411 1.50 +2GO C13 C12 H54 108.535 1.50 +2GO C13 C12 H55 108.535 1.50 +2GO H54 C12 H55 107.516 1.50 +2GO C14 C13 C12 111.582 1.50 +2GO C14 C13 C15 111.582 1.50 +2GO C14 C13 H56 108.047 1.59 +2GO C12 C13 C15 112.181 3.00 +2GO C12 C13 H56 106.964 2.50 +2GO C15 C13 H56 106.964 2.50 +2GO C13 C14 H57 109.709 1.50 +2GO C13 C14 H58 109.709 1.50 +2GO C13 C14 H59 109.709 1.50 +2GO H57 C14 H58 109.390 1.50 +2GO H57 C14 H59 109.390 1.50 +2GO H58 C14 H59 109.390 1.50 +2GO C13 C15 C16 113.555 1.50 +2GO C13 C15 H60 108.535 1.50 +2GO C13 C15 H61 108.535 1.50 +2GO C16 C15 H60 108.411 1.50 +2GO C16 C15 H61 108.411 1.50 +2GO H60 C15 H61 107.516 1.50 +2GO C17 C16 C15 114.412 3.00 +2GO C17 C16 H62 108.686 1.50 +2GO C17 C16 H63 108.686 1.50 +2GO C15 C16 H62 108.686 1.50 +2GO C15 C16 H63 108.686 1.50 +2GO H62 C16 H63 107.566 1.82 +2GO C18 C17 C16 115.401 1.50 +2GO C18 C17 H64 108.450 1.50 +2GO C18 C17 H65 108.450 1.50 +2GO C16 C17 H64 108.411 1.50 +2GO C16 C17 H65 108.411 1.50 +2GO H64 C17 H65 107.516 1.50 +2GO C19 C18 C20 110.647 1.82 +2GO C19 C18 C17 111.499 3.00 +2GO C19 C18 H66 107.962 1.81 +2GO C20 C18 C17 111.499 3.00 +2GO C20 C18 H66 107.962 1.81 +2GO C17 C18 H66 107.743 1.50 +2GO C18 C20 H67 109.527 1.50 +2GO C18 C20 H68 109.527 1.50 +2GO C18 C20 H69 109.527 1.50 +2GO H67 C20 H68 109.390 1.50 +2GO H67 C20 H69 109.390 1.50 +2GO H68 C20 H69 109.390 1.50 +2GO C18 C19 H70 109.527 1.50 +2GO C18 C19 H71 109.527 1.50 +2GO C18 C19 H72 109.527 1.50 +2GO H70 C19 H71 109.390 1.50 +2GO H70 C19 H72 109.390 1.50 +2GO H71 C19 H72 109.390 1.50 +2GO ND ZN NC 89.869 4.136 +2GO ND ZN NB 180.0 7.826 +2GO ND ZN NA 89.869 4.136 +2GO NC ZN NB 89.869 4.136 +2GO NC ZN NA 180.0 7.826 +2GO NB ZN NA 89.869 4.136 loop_ _chem_comp_tor.comp_id @@ -598,485 +733,242 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2GO P_sp2_sp2_1 NA C1A C2A C3A 0.000 10.00 2 -2GO P_sp2_sp2_2 NA C1A C2A CAA 180.000 10.00 2 -2GO P_sp2_sp2_3 CHA C1A C2A C3A 180.000 10.00 2 -2GO P_sp2_sp2_4 CHA C1A C2A CAA 0.000 10.00 2 -2GO P_sp2_sp2_5 C1A C2A C3A C4A 0.000 10.00 2 -2GO P_sp2_sp2_6 C1A C2A C3A CMA 180.000 10.00 2 -2GO P_sp2_sp2_7 CAA C2A C3A C4A 180.000 10.00 2 -2GO P_sp2_sp2_8 CAA C2A C3A CMA 0.000 10.00 2 -2GO P_sp2_sp2_9 C2A C3A C4A NA 0.000 10.00 2 -2GO P_sp2_sp2_10 C2A C3A C4A CHB 180.000 10.00 2 -2GO P_sp2_sp2_11 CMA C3A C4A NA 180.000 10.00 2 -2GO P_sp2_sp2_12 CMA C3A C4A CHB 0.000 10.00 2 -2GO P_sp2_sp2_13 C3A C4A NA C1A 0.000 10.00 2 -2GO sp2_sp2_1 C3A C4A NA ZN 180.000 5.00 2 -2GO P_sp2_sp2_14 CHB C4A NA C1A 180.000 10.00 2 -2GO sp2_sp2_2 CHB C4A NA ZN 0.000 5.00 2 -2GO P_sp2_sp2_15 C3D C4D CHA CBD 0.000 10.00 2 -2GO P_sp2_sp2_16 C3D C4D CHA C1A 180.000 10.00 2 -2GO P_sp2_sp2_17 ND C4D CHA CBD 180.000 10.00 2 -2GO P_sp2_sp2_18 ND C4D CHA C1A 0.000 10.00 2 -2GO sp2_sp2_3 NA C1A CHA C4D 0.000 5.00 2 -2GO sp2_sp2_4 NA C1A CHA CBD 180.000 5.00 2 -2GO sp2_sp2_5 C2A C1A CHA C4D 180.000 5.00 2 -2GO sp2_sp2_6 C2A C1A CHA CBD 0.000 5.00 2 -2GO P_sp2_sp2_19 C2A C1A NA C4A 0.000 10.00 2 -2GO sp2_sp2_7 C2A C1A NA ZN 180.000 5.00 2 -2GO P_sp2_sp2_20 CHA C1A NA C4A 180.000 10.00 2 -2GO sp2_sp2_8 CHA C1A NA ZN 0.000 5.00 2 -2GO other_tor_1 NB ZN NA C4A 0.000 10.00 1 -2GO other_tor_2 NB ZN NA C1A 180.000 10.00 1 -2GO other_tor_3 NA ZN ND C4D 0.000 10.00 1 -2GO other_tor_4 NA ZN ND C1D 180.000 10.00 1 -2GO sp2_sp2_9 CHB C1B NB ZN 0.000 5.00 2 -2GO P_sp2_sp2_21 CHB C1B NB C4B 180.000 10.00 2 -2GO sp2_sp2_10 C2B C1B NB ZN 180.000 5.00 2 -2GO P_sp2_sp2_22 C2B C1B NB C4B 0.000 10.00 2 -2GO P_sp2_sp2_23 NB C1B C2B C3B 0.000 10.00 2 -2GO P_sp2_sp2_24 NB C1B C2B CMB 180.000 10.00 2 -2GO P_sp2_sp2_25 CHB C1B C2B C3B 180.000 10.00 2 -2GO P_sp2_sp2_26 CHB C1B C2B CMB 0.000 10.00 2 -2GO P_sp2_sp2_27 C1B C2B C3B C4B 0.000 10.00 2 -2GO P_sp2_sp2_28 C1B C2B C3B CAB 180.000 10.00 2 -2GO P_sp2_sp2_29 CMB C2B C3B C4B 180.000 10.00 2 -2GO P_sp2_sp2_30 CMB C2B C3B CAB 0.000 10.00 2 -2GO P_sp2_sp2_31 C2B C3B C4B NB 0.000 10.00 2 -2GO P_sp2_sp2_32 C2B C3B C4B CHC 180.000 10.00 2 -2GO P_sp2_sp2_33 CAB C3B C4B NB 180.000 10.00 2 -2GO P_sp2_sp2_34 CAB C3B C4B CHC 0.000 10.00 2 -2GO other_tor_5 NB ZN NA C4A 0.000 10.00 1 -2GO other_tor_6 NB ZN NA C1A 180.000 10.00 1 -2GO P_sp2_sp2_35 C3A C4A NA C1A 0.000 10.00 2 -2GO sp2_sp2_11 C3A C4A NA ZN 180.000 5.00 2 -2GO P_sp2_sp2_36 CHB C4A NA C1A 180.000 10.00 2 -2GO sp2_sp2_12 CHB C4A NA ZN 0.000 5.00 2 -2GO sp2_sp2_13 NA C4A CHB C1B 0.000 5.00 2 -2GO sp2_sp2_14 NA C4A CHB H26 180.000 5.00 2 -2GO sp2_sp2_15 C3A C4A CHB C1B 180.000 5.00 2 -2GO sp2_sp2_16 C3A C4A CHB H26 0.000 5.00 2 -2GO sp2_sp2_17 NB C1B CHB C4A 0.000 5.00 2 -2GO sp2_sp2_18 NB C1B CHB H26 180.000 5.00 2 -2GO sp2_sp2_19 C2B C1B CHB C4A 180.000 5.00 2 -2GO sp2_sp2_20 C2B C1B CHB H26 0.000 5.00 2 -2GO sp2_sp2_21 CHB C1B NB ZN 0.000 5.00 2 -2GO P_sp2_sp2_37 CHB C1B NB C4B 180.000 10.00 2 -2GO sp2_sp2_22 C2B C1B NB ZN 180.000 5.00 2 -2GO P_sp2_sp2_38 C2B C1B NB C4B 0.000 10.00 2 -2GO sp2_sp2_23 CHC C1C NC ZN 0.000 5.00 2 -2GO P_sp2_sp2_39 CHC C1C NC C4C 180.000 10.00 2 -2GO sp2_sp2_24 C2C C1C NC ZN 180.000 5.00 2 -2GO P_sp2_sp2_40 C2C C1C NC C4C 0.000 10.00 2 -2GO P_sp2_sp2_41 NC C1C C2C C3C 0.000 10.00 2 -2GO P_sp2_sp2_42 NC C1C C2C CMC 180.000 10.00 2 -2GO P_sp2_sp2_43 CHC C1C C2C C3C 180.000 10.00 2 -2GO P_sp2_sp2_44 CHC C1C C2C CMC 0.000 10.00 2 -2GO P_sp2_sp2_45 C1C C2C C3C C4C 0.000 10.00 2 -2GO P_sp2_sp2_46 C1C C2C C3C CAC 180.000 10.00 2 -2GO P_sp2_sp2_47 CMC C2C C3C C4C 180.000 10.00 2 -2GO P_sp2_sp2_48 CMC C2C C3C CAC 0.000 10.00 2 -2GO P_sp2_sp2_49 C2C C3C C4C NC 0.000 10.00 2 -2GO P_sp2_sp2_50 C2C C3C C4C CHD 180.000 10.00 2 -2GO P_sp2_sp2_51 CAC C3C C4C NC 180.000 10.00 2 -2GO P_sp2_sp2_52 CAC C3C C4C CHD 0.000 10.00 2 -2GO other_tor_7 NA ZN NB C1B 0.000 10.00 1 -2GO other_tor_8 NA ZN NB C4B 180.000 10.00 1 -2GO P_sp2_sp2_53 C3B C4B NB C1B 0.000 10.00 2 -2GO sp2_sp2_25 C3B C4B NB ZN 180.000 5.00 2 -2GO P_sp2_sp2_54 CHC C4B NB C1B 180.000 10.00 2 -2GO sp2_sp2_26 CHC C4B NB ZN 0.000 5.00 2 -2GO sp2_sp2_27 NB C4B CHC C1C 0.000 5.00 2 -2GO sp2_sp2_28 NB C4B CHC H19 180.000 5.00 2 -2GO sp2_sp2_29 C3B C4B CHC C1C 180.000 5.00 2 -2GO sp2_sp2_30 C3B C4B CHC H19 0.000 5.00 2 -2GO sp2_sp2_31 NC C1C CHC C4B 0.000 5.00 2 -2GO sp2_sp2_32 NC C1C CHC H19 180.000 5.00 2 -2GO sp2_sp2_33 C2C C1C CHC C4B 180.000 5.00 2 -2GO sp2_sp2_34 C2C C1C CHC H19 0.000 5.00 2 -2GO sp2_sp2_35 CHC C1C NC ZN 0.000 5.00 2 -2GO P_sp2_sp2_55 CHC C1C NC C4C 180.000 10.00 2 -2GO sp2_sp2_36 C2C C1C NC ZN 180.000 5.00 2 -2GO P_sp2_sp2_56 C2C C1C NC C4C 0.000 10.00 2 -2GO P_sp2_sp2_57 CAD C3D C4D CHA 0.000 10.00 2 -2GO P_sp2_sp2_58 CAD C3D C4D ND 180.000 10.00 2 -2GO P_sp2_sp2_59 C2D C3D C4D CHA 180.000 10.00 2 -2GO P_sp2_sp2_60 C2D C3D C4D ND 0.000 10.00 2 -2GO sp2_sp2_37 CHA C4D ND ZN 0.000 5.00 2 -2GO P_sp2_sp2_61 CHA C4D ND C1D 180.000 10.00 2 -2GO sp2_sp2_38 C3D C4D ND ZN 180.000 5.00 2 -2GO P_sp2_sp2_62 C3D C4D ND C1D 0.000 10.00 2 -2GO P_sp2_sp2_63 C2D C1D ND C4D 0.000 10.00 2 -2GO sp2_sp2_39 C2D C1D ND ZN 180.000 5.00 2 -2GO P_sp2_sp2_64 CHD C1D ND C4D 180.000 10.00 2 -2GO sp2_sp2_40 CHD C1D ND ZN 0.000 5.00 2 -2GO P_sp2_sp2_65 ND C1D C2D C3D 0.000 10.00 2 -2GO P_sp2_sp2_66 ND C1D C2D CMD 180.000 10.00 2 -2GO P_sp2_sp2_67 CHD C1D C2D C3D 180.000 10.00 2 -2GO P_sp2_sp2_68 CHD C1D C2D CMD 0.000 10.00 2 -2GO P_sp2_sp2_69 C2D C1D ND C4D 0.000 10.00 2 -2GO sp2_sp2_41 C2D C1D ND ZN 180.000 5.00 2 -2GO P_sp2_sp2_70 CHD C1D ND C4D 180.000 10.00 2 -2GO sp2_sp2_42 CHD C1D ND ZN 0.000 5.00 2 -2GO other_tor_9 NA ZN ND C4D 0.000 10.00 1 -2GO other_tor_10 NA ZN ND C1D 180.000 10.00 1 -2GO other_tor_11 NA ZN NC C1C 90.000 10.00 1 -2GO other_tor_12 NA ZN NC C4C -90.000 10.00 1 -2GO sp2_sp2_43 CHD C4C NC ZN 0.000 5.00 2 -2GO P_sp2_sp2_71 CHD C4C NC C1C 180.000 10.00 2 -2GO sp2_sp2_44 C3C C4C NC ZN 180.000 5.00 2 -2GO P_sp2_sp2_72 C3C C4C NC C1C 0.000 10.00 2 -2GO sp2_sp2_45 NC C4C CHD C1D 0.000 5.00 2 -2GO sp2_sp2_46 NC C4C CHD H10 180.000 5.00 2 -2GO sp2_sp2_47 C3C C4C CHD C1D 180.000 5.00 2 -2GO sp2_sp2_48 C3C C4C CHD H10 0.000 5.00 2 -2GO P_sp2_sp2_73 CAD CBD CHA C4D 0.000 10.00 2 -2GO P_sp2_sp2_74 CAD CBD CHA C1A 180.000 10.00 2 -2GO P_sp2_sp2_75 CGD CBD CHA C4D 180.000 10.00 2 -2GO P_sp2_sp2_76 CGD CBD CHA C1A 0.000 10.00 2 -2GO P_sp2_sp2_77 C3D C4D CHA CBD 0.000 10.00 2 -2GO P_sp2_sp2_78 C3D C4D CHA C1A 180.000 10.00 2 -2GO P_sp2_sp2_79 ND C4D CHA CBD 180.000 10.00 2 -2GO P_sp2_sp2_80 ND C4D CHA C1A 0.000 10.00 2 -2GO P_sp2_sp2_81 CAD C3D C4D CHA 0.000 10.00 2 -2GO P_sp2_sp2_82 CAD C3D C4D ND 180.000 10.00 2 -2GO P_sp2_sp2_83 C2D C3D C4D CHA 180.000 10.00 2 -2GO P_sp2_sp2_84 C2D C3D C4D ND 0.000 10.00 2 -2GO P_sp2_sp2_85 C4D C3D CAD CBD 0.000 10.00 2 -2GO P_sp2_sp2_86 C4D C3D CAD OBD 180.000 10.00 2 -2GO P_sp2_sp2_87 C2D C3D CAD CBD 180.000 10.00 2 -2GO P_sp2_sp2_88 C2D C3D CAD OBD 0.000 10.00 2 -2GO sp3_sp3_1 C20 C18 C19 H70 180.000 10.00 3 -2GO sp3_sp3_2 C20 C18 C19 H71 -60.000 10.00 3 -2GO sp3_sp3_3 C20 C18 C19 H72 60.000 10.00 3 -2GO sp3_sp3_4 C17 C18 C19 H70 60.000 10.00 3 -2GO sp3_sp3_5 C17 C18 C19 H71 180.000 10.00 3 -2GO sp3_sp3_6 C17 C18 C19 H72 -60.000 10.00 3 -2GO sp3_sp3_7 H66 C18 C19 H70 -60.000 10.00 3 -2GO sp3_sp3_8 H66 C18 C19 H71 60.000 10.00 3 -2GO sp3_sp3_9 H66 C18 C19 H72 180.000 10.00 3 -2GO sp3_sp3_10 C19 C18 C20 H67 180.000 10.00 3 -2GO sp3_sp3_11 C19 C18 C20 H68 -60.000 10.00 3 -2GO sp3_sp3_12 C19 C18 C20 H69 60.000 10.00 3 -2GO sp3_sp3_13 C17 C18 C20 H67 60.000 10.00 3 -2GO sp3_sp3_14 C17 C18 C20 H68 180.000 10.00 3 -2GO sp3_sp3_15 C17 C18 C20 H69 -60.000 10.00 3 -2GO sp3_sp3_16 H66 C18 C20 H67 -60.000 10.00 3 -2GO sp3_sp3_17 H66 C18 C20 H68 60.000 10.00 3 -2GO sp3_sp3_18 H66 C18 C20 H69 180.000 10.00 3 -2GO sp3_sp3_19 C7 C8 C9 H47 180.000 10.00 3 -2GO sp3_sp3_20 C7 C8 C9 H48 -60.000 10.00 3 -2GO sp3_sp3_21 C7 C8 C9 H49 60.000 10.00 3 -2GO sp3_sp3_22 C10 C8 C9 H47 60.000 10.00 3 -2GO sp3_sp3_23 C10 C8 C9 H48 180.000 10.00 3 -2GO sp3_sp3_24 C10 C8 C9 H49 -60.000 10.00 3 -2GO sp3_sp3_25 H46 C8 C9 H47 -60.000 10.00 3 -2GO sp3_sp3_26 H46 C8 C9 H48 60.000 10.00 3 -2GO sp3_sp3_27 H46 C8 C9 H49 180.000 10.00 3 -2GO sp3_sp3_28 C16 C17 C18 C19 180.000 10.00 3 -2GO sp3_sp3_29 C16 C17 C18 C20 -60.000 10.00 3 -2GO sp3_sp3_30 C16 C17 C18 H66 60.000 10.00 3 -2GO sp3_sp3_31 H64 C17 C18 C19 60.000 10.00 3 -2GO sp3_sp3_32 H64 C17 C18 C20 180.000 10.00 3 -2GO sp3_sp3_33 H64 C17 C18 H66 -60.000 10.00 3 -2GO sp3_sp3_34 H65 C17 C18 C19 -60.000 10.00 3 -2GO sp3_sp3_35 H65 C17 C18 C20 60.000 10.00 3 -2GO sp3_sp3_36 H65 C17 C18 H66 180.000 10.00 3 -2GO sp3_sp3_37 C3 C5 C6 C7 180.000 10.00 3 -2GO sp3_sp3_38 C3 C5 C6 H42 -60.000 10.00 3 -2GO sp3_sp3_39 C3 C5 C6 H43 60.000 10.00 3 -2GO sp3_sp3_40 H40 C5 C6 C7 60.000 10.00 3 -2GO sp3_sp3_41 H40 C5 C6 H42 180.000 10.00 3 -2GO sp3_sp3_42 H40 C5 C6 H43 -60.000 10.00 3 -2GO sp3_sp3_43 H41 C5 C6 C7 -60.000 10.00 3 -2GO sp3_sp3_44 H41 C5 C6 H42 60.000 10.00 3 -2GO sp3_sp3_45 H41 C5 C6 H43 180.000 10.00 3 -2GO sp3_sp3_46 C5 C6 C7 C8 180.000 10.00 3 -2GO sp3_sp3_47 C5 C6 C7 H44 -60.000 10.00 3 -2GO sp3_sp3_48 C5 C6 C7 H45 60.000 10.00 3 -2GO sp3_sp3_49 H42 C6 C7 C8 60.000 10.00 3 -2GO sp3_sp3_50 H42 C6 C7 H44 180.000 10.00 3 -2GO sp3_sp3_51 H42 C6 C7 H45 -60.000 10.00 3 -2GO sp3_sp3_52 H43 C6 C7 C8 -60.000 10.00 3 -2GO sp3_sp3_53 H43 C6 C7 H44 60.000 10.00 3 -2GO sp3_sp3_54 H43 C6 C7 H45 180.000 10.00 3 -2GO sp3_sp3_55 C15 C16 C17 C18 180.000 10.00 3 -2GO sp3_sp3_56 C15 C16 C17 H64 -60.000 10.00 3 -2GO sp3_sp3_57 C15 C16 C17 H65 60.000 10.00 3 -2GO sp3_sp3_58 H62 C16 C17 C18 60.000 10.00 3 -2GO sp3_sp3_59 H62 C16 C17 H64 180.000 10.00 3 -2GO sp3_sp3_60 H62 C16 C17 H65 -60.000 10.00 3 -2GO sp3_sp3_61 H63 C16 C17 C18 -60.000 10.00 3 -2GO sp3_sp3_62 H63 C16 C17 H64 60.000 10.00 3 -2GO sp3_sp3_63 H63 C16 C17 H65 180.000 10.00 3 -2GO sp3_sp3_64 C6 C7 C8 C9 180.000 10.00 3 -2GO sp3_sp3_65 C6 C7 C8 C10 -60.000 10.00 3 -2GO sp3_sp3_66 C6 C7 C8 H46 60.000 10.00 3 -2GO sp3_sp3_67 H44 C7 C8 C9 60.000 10.00 3 -2GO sp3_sp3_68 H44 C7 C8 C10 180.000 10.00 3 -2GO sp3_sp3_69 H44 C7 C8 H46 -60.000 10.00 3 -2GO sp3_sp3_70 H45 C7 C8 C9 -60.000 10.00 3 -2GO sp3_sp3_71 H45 C7 C8 C10 60.000 10.00 3 -2GO sp3_sp3_72 H45 C7 C8 H46 180.000 10.00 3 -2GO sp3_sp3_73 C11 C10 C8 C9 180.000 10.00 3 -2GO sp3_sp3_74 C11 C10 C8 C7 -60.000 10.00 3 -2GO sp3_sp3_75 C11 C10 C8 H46 60.000 10.00 3 -2GO sp3_sp3_76 H50 C10 C8 C9 60.000 10.00 3 -2GO sp3_sp3_77 H50 C10 C8 C7 180.000 10.00 3 -2GO sp3_sp3_78 H50 C10 C8 H46 -60.000 10.00 3 -2GO sp3_sp3_79 H51 C10 C8 C9 -60.000 10.00 3 -2GO sp3_sp3_80 H51 C10 C8 C7 60.000 10.00 3 -2GO sp3_sp3_81 H51 C10 C8 H46 180.000 10.00 3 -2GO sp3_sp3_82 C12 C13 C14 H57 180.000 10.00 3 -2GO sp3_sp3_83 C12 C13 C14 H58 -60.000 10.00 3 -2GO sp3_sp3_84 C12 C13 C14 H59 60.000 10.00 3 -2GO sp3_sp3_85 C15 C13 C14 H57 60.000 10.00 3 -2GO sp3_sp3_86 C15 C13 C14 H58 180.000 10.00 3 -2GO sp3_sp3_87 C15 C13 C14 H59 -60.000 10.00 3 -2GO sp3_sp3_88 H56 C13 C14 H57 -60.000 10.00 3 -2GO sp3_sp3_89 H56 C13 C14 H58 60.000 10.00 3 -2GO sp3_sp3_90 H56 C13 C14 H59 180.000 10.00 3 -2GO sp3_sp3_91 C8 C10 C11 C12 180.000 10.00 3 -2GO sp3_sp3_92 C8 C10 C11 H52 -60.000 10.00 3 -2GO sp3_sp3_93 C8 C10 C11 H53 60.000 10.00 3 -2GO sp3_sp3_94 H50 C10 C11 C12 60.000 10.00 3 -2GO sp3_sp3_95 H50 C10 C11 H52 180.000 10.00 3 -2GO sp3_sp3_96 H50 C10 C11 H53 -60.000 10.00 3 -2GO sp3_sp3_97 H51 C10 C11 C12 -60.000 10.00 3 -2GO sp3_sp3_98 H51 C10 C11 H52 60.000 10.00 3 -2GO sp3_sp3_99 H51 C10 C11 H53 180.000 10.00 3 -2GO sp3_sp3_100 C10 C11 C12 C13 180.000 10.00 3 -2GO sp3_sp3_101 C10 C11 C12 H54 -60.000 10.00 3 -2GO sp3_sp3_102 C10 C11 C12 H55 60.000 10.00 3 -2GO sp3_sp3_103 H52 C11 C12 C13 60.000 10.00 3 -2GO sp3_sp3_104 H52 C11 C12 H54 180.000 10.00 3 -2GO sp3_sp3_105 H52 C11 C12 H55 -60.000 10.00 3 -2GO sp3_sp3_106 H53 C11 C12 C13 -60.000 10.00 3 -2GO sp3_sp3_107 H53 C11 C12 H54 60.000 10.00 3 -2GO sp3_sp3_108 H53 C11 C12 H55 180.000 10.00 3 -2GO sp2_sp3_1 C4 C3 C5 H40 0.000 10.00 6 -2GO sp2_sp3_2 C4 C3 C5 C6 120.000 10.00 6 -2GO sp2_sp3_3 C4 C3 C5 H41 -120.000 10.00 6 -2GO sp2_sp3_4 C2 C3 C5 H40 180.000 10.00 6 -2GO sp2_sp3_5 C2 C3 C5 C6 -60.000 10.00 6 -2GO sp2_sp3_6 C2 C3 C5 H41 60.000 10.00 6 -2GO sp3_sp3_109 C11 C12 C13 C14 180.000 10.00 3 -2GO sp3_sp3_110 C11 C12 C13 C15 -60.000 10.00 3 -2GO sp3_sp3_111 C11 C12 C13 H56 60.000 10.00 3 -2GO sp3_sp3_112 H54 C12 C13 C14 60.000 10.00 3 -2GO sp3_sp3_113 H54 C12 C13 C15 180.000 10.00 3 -2GO sp3_sp3_114 H54 C12 C13 H56 -60.000 10.00 3 -2GO sp3_sp3_115 H55 C12 C13 C14 -60.000 10.00 3 -2GO sp3_sp3_116 H55 C12 C13 C15 60.000 10.00 3 -2GO sp3_sp3_117 H55 C12 C13 H56 180.000 10.00 3 -2GO sp3_sp3_118 C14 C13 C15 C16 180.000 10.00 3 -2GO sp3_sp3_119 C14 C13 C15 H60 -60.000 10.00 3 -2GO sp3_sp3_120 C14 C13 C15 H61 60.000 10.00 3 -2GO sp3_sp3_121 C12 C13 C15 C16 60.000 10.00 3 -2GO sp3_sp3_122 C12 C13 C15 H60 180.000 10.00 3 -2GO sp3_sp3_123 C12 C13 C15 H61 -60.000 10.00 3 -2GO sp3_sp3_124 H56 C13 C15 C16 -60.000 10.00 3 -2GO sp3_sp3_125 H56 C13 C15 H60 60.000 10.00 3 -2GO sp3_sp3_126 H56 C13 C15 H61 180.000 10.00 3 -2GO sp3_sp3_127 C13 C15 C16 C17 180.000 10.00 3 -2GO sp3_sp3_128 C13 C15 C16 H62 -60.000 10.00 3 -2GO sp3_sp3_129 C13 C15 C16 H63 60.000 10.00 3 -2GO sp3_sp3_130 H60 C15 C16 C17 60.000 10.00 3 -2GO sp3_sp3_131 H60 C15 C16 H62 180.000 10.00 3 -2GO sp3_sp3_132 H60 C15 C16 H63 -60.000 10.00 3 -2GO sp3_sp3_133 H61 C15 C16 C17 -60.000 10.00 3 -2GO sp3_sp3_134 H61 C15 C16 H62 60.000 10.00 3 -2GO sp3_sp3_135 H61 C15 C16 H63 180.000 10.00 3 -2GO sp2_sp3_7 C5 C3 C4 H37 0.000 10.00 6 -2GO sp2_sp3_8 C5 C3 C4 H38 120.000 10.00 6 -2GO sp2_sp3_9 C5 C3 C4 H39 -120.000 10.00 6 -2GO sp2_sp3_10 C2 C3 C4 H37 180.000 10.00 6 -2GO sp2_sp3_11 C2 C3 C4 H38 -60.000 10.00 6 -2GO sp2_sp3_12 C2 C3 C4 H39 60.000 10.00 6 -2GO sp2_sp2_49 C1 C2 C3 C5 180.000 5.00 2 -2GO sp2_sp2_50 C1 C2 C3 C4 0.000 5.00 2 -2GO sp2_sp2_51 H36 C2 C3 C5 0.000 5.00 2 -2GO sp2_sp2_52 H36 C2 C3 C4 180.000 5.00 2 -2GO sp2_sp3_13 C3 C2 C1 H34 0.000 10.00 6 -2GO sp2_sp3_14 C3 C2 C1 O2A 120.000 10.00 6 -2GO sp2_sp3_15 C3 C2 C1 H35 -120.000 10.00 6 -2GO sp2_sp3_16 H36 C2 C1 H34 180.000 10.00 6 -2GO sp2_sp3_17 H36 C2 C1 O2A -60.000 10.00 6 -2GO sp2_sp3_18 H36 C2 C1 H35 60.000 10.00 6 -2GO sp2_sp3_19 C2A C3A CMA H27 150.000 10.00 6 -2GO sp2_sp3_20 C2A C3A CMA H28 -90.000 10.00 6 -2GO sp2_sp3_21 C2A C3A CMA H29 30.000 10.00 6 -2GO sp2_sp3_22 C4A C3A CMA H27 -30.000 10.00 6 -2GO sp2_sp3_23 C4A C3A CMA H28 90.000 10.00 6 -2GO sp2_sp3_24 C4A C3A CMA H29 -150.000 10.00 6 -2GO sp2_sp2_53 O1A CGA O2A C1 180.000 5.00 2 -2GO sp2_sp2_54 CBA CGA O2A C1 0.000 5.00 2 -2GO sp2_sp3_25 O1A CGA CBA H32 0.000 10.00 6 -2GO sp2_sp3_26 O1A CGA CBA CAA 120.000 10.00 6 -2GO sp2_sp3_27 O1A CGA CBA H33 -120.000 10.00 6 -2GO sp2_sp3_28 O2A CGA CBA H32 180.000 10.00 6 -2GO sp2_sp3_29 O2A CGA CBA CAA -60.000 10.00 6 -2GO sp2_sp3_30 O2A CGA CBA H33 60.000 10.00 6 -2GO sp2_sp3_31 C3A C2A CAA H30 150.000 10.00 6 -2GO sp2_sp3_32 C3A C2A CAA CBA -90.000 10.00 6 -2GO sp2_sp3_33 C3A C2A CAA H31 30.000 10.00 6 -2GO sp2_sp3_34 C1A C2A CAA H30 -30.000 10.00 6 -2GO sp2_sp3_35 C1A C2A CAA CBA 90.000 10.00 6 -2GO sp2_sp3_36 C1A C2A CAA H31 -150.000 10.00 6 -2GO sp3_sp3_136 C2A CAA CBA CGA 180.000 10.00 3 -2GO sp3_sp3_137 C2A CAA CBA H32 -60.000 10.00 3 -2GO sp3_sp3_138 C2A CAA CBA H33 60.000 10.00 3 -2GO sp3_sp3_139 H30 CAA CBA CGA 60.000 10.00 3 -2GO sp3_sp3_140 H30 CAA CBA H32 180.000 10.00 3 -2GO sp3_sp3_141 H30 CAA CBA H33 -60.000 10.00 3 -2GO sp3_sp3_142 H31 CAA CBA CGA -60.000 10.00 3 -2GO sp3_sp3_143 H31 CAA CBA H32 60.000 10.00 3 -2GO sp3_sp3_144 H31 CAA CBA H33 180.000 10.00 3 -2GO sp3_sp3_145 C2 C1 O2A CGA 180.000 10.00 3 -2GO sp3_sp3_146 H34 C1 O2A CGA -60.000 10.00 3 -2GO sp3_sp3_147 H35 C1 O2A CGA 60.000 10.00 3 -2GO sp2_sp3_37 C1B C2B CMB H23 150.000 10.00 6 -2GO sp2_sp3_38 C1B C2B CMB H24 -90.000 10.00 6 -2GO sp2_sp3_39 C1B C2B CMB H25 30.000 10.00 6 -2GO sp2_sp3_40 C3B C2B CMB H23 -30.000 10.00 6 -2GO sp2_sp3_41 C3B C2B CMB H24 90.000 10.00 6 -2GO sp2_sp3_42 C3B C2B CMB H25 -150.000 10.00 6 -2GO sp3_sp3_148 O2D CED O2D CGD 180.000 10.00 3 -2GO sp3_sp3_149 H1 CED O2D CGD -60.000 10.00 3 -2GO sp3_sp3_150 H2 CED O2D CGD 60.000 10.00 3 -2GO sp3_sp3_151 H3 CED O2D CGD 180.000 10.00 3 -2GO sp2_sp2_55 O1D CGD O2D CED 180.000 5.00 2 -2GO sp2_sp2_56 CBD CGD O2D CED 0.000 5.00 2 -2GO sp2_sp2_57 CHA CBD CGD O2D 180.000 5.00 2 -2GO sp2_sp2_58 CHA CBD CGD O1D 0.000 5.00 2 -2GO sp2_sp2_59 CAD CBD CGD O2D 0.000 5.00 2 -2GO sp2_sp2_60 CAD CBD CGD O1D 180.000 5.00 2 -2GO P_sp2_sp2_89 C3D CAD CBD CHA 0.000 10.00 2 -2GO P_sp2_sp2_90 C3D CAD CBD CGD 180.000 10.00 2 -2GO P_sp2_sp2_91 OBD CAD CBD CHA 180.000 10.00 2 -2GO P_sp2_sp2_92 OBD CAD CBD CGD 0.000 10.00 2 -2GO sp2_sp2_61 C2B C3B CAB CBB 180.000 5.00 2 -2GO sp2_sp2_62 C2B C3B CAB OBB 0.000 5.00 2 -2GO sp2_sp2_63 C4B C3B CAB CBB 0.000 5.00 2 -2GO sp2_sp2_64 C4B C3B CAB OBB 180.000 5.00 2 -2GO sp2_sp2_65 CBD CAD OBD H6 180.000 5.00 2 -2GO sp2_sp2_66 C3D CAD OBD H6 0.000 5.00 2 -2GO sp2_sp3_43 OBB CAB CBB H20 0.000 10.00 6 -2GO sp2_sp3_44 OBB CAB CBB H21 120.000 10.00 6 -2GO sp2_sp3_45 OBB CAB CBB H22 -120.000 10.00 6 -2GO sp2_sp3_46 C3B CAB CBB H20 180.000 10.00 6 -2GO sp2_sp3_47 C3B CAB CBB H21 -60.000 10.00 6 -2GO sp2_sp3_48 C3B CAB CBB H22 60.000 10.00 6 -2GO P_sp2_sp2_93 C1D C2D C3D C4D 0.000 10.00 2 -2GO P_sp2_sp2_94 C1D C2D C3D CAD 180.000 10.00 2 -2GO P_sp2_sp2_95 CMD C2D C3D C4D 180.000 10.00 2 -2GO P_sp2_sp2_96 CMD C2D C3D CAD 0.000 10.00 2 -2GO sp2_sp2_67 ND C1D CHD C4C 0.000 5.00 2 -2GO sp2_sp2_68 ND C1D CHD H10 180.000 5.00 2 -2GO sp2_sp2_69 C2D C1D CHD C4C 180.000 5.00 2 -2GO sp2_sp2_70 C2D C1D CHD H10 0.000 5.00 2 -2GO sp2_sp3_49 C3D C2D CMD H7 150.000 10.00 6 -2GO sp2_sp3_50 C3D C2D CMD H8 -90.000 10.00 6 -2GO sp2_sp3_51 C3D C2D CMD H9 30.000 10.00 6 -2GO sp2_sp3_52 C1D C2D CMD H7 -30.000 10.00 6 -2GO sp2_sp3_53 C1D C2D CMD H8 90.000 10.00 6 -2GO sp2_sp3_54 C1D C2D CMD H9 -150.000 10.00 6 -2GO sp3_sp3_152 C3C CAC CBC H13 180.000 10.00 3 -2GO sp3_sp3_153 C3C CAC CBC H14 -60.000 10.00 3 -2GO sp3_sp3_154 C3C CAC CBC H15 60.000 10.00 3 -2GO sp3_sp3_155 H11 CAC CBC H13 60.000 10.00 3 -2GO sp3_sp3_156 H11 CAC CBC H14 180.000 10.00 3 -2GO sp3_sp3_157 H11 CAC CBC H15 -60.000 10.00 3 -2GO sp3_sp3_158 H12 CAC CBC H13 -60.000 10.00 3 -2GO sp3_sp3_159 H12 CAC CBC H14 60.000 10.00 3 -2GO sp3_sp3_160 H12 CAC CBC H15 180.000 10.00 3 -2GO sp2_sp3_55 C1C C2C CMC H16 150.000 10.00 6 -2GO sp2_sp3_56 C1C C2C CMC H17 -90.000 10.00 6 -2GO sp2_sp3_57 C1C C2C CMC H18 30.000 10.00 6 -2GO sp2_sp3_58 C3C C2C CMC H16 -30.000 10.00 6 -2GO sp2_sp3_59 C3C C2C CMC H17 90.000 10.00 6 -2GO sp2_sp3_60 C3C C2C CMC H18 -150.000 10.00 6 -2GO sp2_sp3_61 C4C C3C CAC H11 150.000 10.00 6 -2GO sp2_sp3_62 C4C C3C CAC CBC -90.000 10.00 6 -2GO sp2_sp3_63 C4C C3C CAC H12 30.000 10.00 6 -2GO sp2_sp3_64 C2C C3C CAC H11 -30.000 10.00 6 -2GO sp2_sp3_65 C2C C3C CAC CBC 90.000 10.00 6 -2GO sp2_sp3_66 C2C C3C CAC H12 -150.000 10.00 6 +2GO sp2_sp2_119 C2D C1D CHD C4C 180.000 5.0 2 +2GO sp2_sp2_122 ND C1D CHD H10 180.000 5.0 2 +2GO const_49 C2D C1D ND C4D 0.000 0.0 1 +2GO sp2_sp2_123 C3C C4C CHD C1D 180.000 5.0 2 +2GO sp2_sp2_126 NC C4C CHD H10 180.000 5.0 2 +2GO const_47 C3D C4D ND C1D 0.000 0.0 1 +2GO sp2_sp2_59 C3D C4D CHA CBD 0.000 5.0 1 +2GO sp2_sp2_62 ND C4D CHA C1A 0.000 5.0 1 +2GO const_117 C3C C4C NC C1C 0.000 0.0 1 +2GO const_29 C2C C1C NC C4C 0.000 0.0 1 +2GO const_39 C2C C3C C4C NC 0.000 0.0 1 +2GO const_42 CAC C3C C4C CHD 0.000 0.0 1 +2GO sp2_sp3_62 C4C C3C CAC CBC -90.000 20.0 6 +2GO const_35 C1C C2C C3C C4C 0.000 0.0 1 +2GO const_38 CMC C2C C3C CAC 0.000 0.0 1 +2GO sp3_sp3_152 C3C CAC CBC H13 180.000 10.0 3 +2GO sp2_sp3_55 C1C C2C CMC H16 150.000 20.0 6 +2GO const_31 NC C1C C2C C3C 0.000 0.0 1 +2GO const_34 CHC C1C C2C CMC 0.000 0.0 1 +2GO sp2_sp2_81 O1D CGD O2D CED 180.000 5.0 2 +2GO sp2_sp2_83 CHA CBD CGD O2D 180.000 5.0 2 +2GO sp2_sp2_86 CAD CBD CGD O1D 180.000 5.0 2 +2GO sp2_sp2_113 C2C C1C CHC C4B 180.000 5.0 2 +2GO sp2_sp2_116 NC C1C CHC H19 180.000 5.0 2 +2GO sp2_sp2_105 C3B C4B CHC C1C 180.000 5.0 2 +2GO sp2_sp2_108 NB C4B CHC H19 180.000 5.0 2 +2GO const_101 C3B C4B NB C1B 0.000 0.0 1 +2GO const_15 C2B C1B NB C4B 0.000 0.0 1 +2GO const_25 C2B C3B C4B NB 0.000 0.0 1 +2GO const_28 CAB C3B C4B CHC 0.000 0.0 1 +2GO sp2_sp2_97 C2B C3B CAB CBB 180.000 5.0 2 +2GO sp2_sp2_100 C4B C3B CAB OBB 180.000 5.0 2 +2GO const_21 C1B C2B C3B C4B 0.000 0.0 1 +2GO const_24 CMB C2B C3B CAB 0.000 0.0 1 +2GO sp2_sp3_43 OBB CAB CBB H20 0.000 20.0 6 +2GO sp2_sp3_37 C1B C2B CMB H23 150.000 20.0 6 +2GO const_17 NB C1B C2B C3B 0.000 0.0 1 +2GO const_20 CHB C1B C2B CMB 0.000 0.0 1 +2GO sp3_sp3_149 H1 CED O2D CGD -60.000 20.0 3 +2GO sp2_sp2_77 C2B C1B CHB C4A 180.000 5.0 2 +2GO sp2_sp2_80 NB C1B CHB H26 180.000 5.0 2 +2GO sp2_sp2_73 C3A C4A CHB C1B 180.000 5.0 2 +2GO sp2_sp2_76 NA C4A CHB H26 180.000 5.0 2 +2GO sp2_sp2_89 C2A C1A CHA CBD 180.000 5.0 2 +2GO sp2_sp2_92 NA C1A CHA C4D 180.000 5.0 2 +2GO const_87 C2A C1A NA C4A 0.000 0.0 1 +2GO const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +2GO const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +2GO const_13 C3A C4A NA C1A 0.000 0.0 1 +2GO const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +2GO const_12 CMA C3A C4A CHB 0.000 0.0 1 +2GO sp2_sp3_19 C2A C3A CMA H27 150.000 20.0 6 +2GO const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +2GO const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +2GO sp2_sp3_32 C3A C2A CAA CBA -90.000 20.0 6 +2GO sp3_sp3_136 C2A CAA CBA CGA 180.000 10.0 3 +2GO sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +2GO sp2_sp2_71 O1A CGA O2A C1 180.000 5.0 2 +2GO sp3_sp3_145 C2 C1 O2A CGA 180.000 20.0 3 +2GO sp2_sp3_14 C3 C2 C1 O2A 120.000 20.0 6 +2GO sp2_sp2_67 C1 C2 C3 C5 180.000 5.0 2 +2GO sp2_sp2_70 H36 C2 C3 C4 180.000 5.0 2 +2GO sp2_sp3_7 C5 C3 C4 H37 0.000 20.0 6 +2GO sp2_sp3_2 C4 C3 C5 C6 120.000 20.0 6 +2GO sp3_sp3_37 C3 C5 C6 C7 180.000 10.0 3 +2GO sp2_sp2_55 CAD CBD CHA C4D 0.000 5.0 1 +2GO sp2_sp2_58 CGD CBD CHA C1A 0.000 5.0 1 +2GO sp2_sp2_93 C3D CAD CBD CHA 0.000 5.0 1 +2GO sp2_sp2_96 OBD CAD CBD CGD 0.000 5.0 1 +2GO sp3_sp3_46 C5 C6 C7 C8 180.000 10.0 3 +2GO sp3_sp3_64 C6 C7 C8 C9 180.000 10.0 3 +2GO sp3_sp3_19 C7 C8 C9 H47 180.000 10.0 3 +2GO sp3_sp3_73 C11 C10 C8 C9 180.000 10.0 3 +2GO sp3_sp3_91 C8 C10 C11 C12 180.000 10.0 3 +2GO sp3_sp3_100 C10 C11 C12 C13 180.000 10.0 3 +2GO sp3_sp3_109 C11 C12 C13 C14 180.000 10.0 3 +2GO sp3_sp3_82 C12 C13 C14 H57 180.000 10.0 3 +2GO sp3_sp3_118 C14 C13 C15 C16 180.000 10.0 3 +2GO sp3_sp3_127 C13 C15 C16 C17 180.000 10.0 3 +2GO sp2_sp2_103 CBD CAD OBD H6 180.000 5.0 2 +2GO sp2_sp2_63 C4D C3D CAD CBD 0.000 5.0 1 +2GO sp2_sp2_66 C2D C3D CAD OBD 0.000 5.0 1 +2GO sp3_sp3_55 C15 C16 C17 C18 180.000 10.0 3 +2GO sp3_sp3_29 C16 C17 C18 C19 -60.000 10.0 3 +2GO sp3_sp3_10 C19 C18 C20 H67 180.000 10.0 3 +2GO sp3_sp3_4 C20 C18 C19 H70 60.000 10.0 3 +2GO const_43 CAD C3D C4D CHA 0.000 0.0 1 +2GO const_46 C2D C3D C4D ND 0.000 0.0 1 +2GO const_109 C1D C2D C3D C4D 0.000 0.0 1 +2GO const_112 CMD C2D C3D CAD 0.000 0.0 1 +2GO const_51 ND C1D C2D C3D 0.000 0.0 1 +2GO const_54 CHD C1D C2D CMD 0.000 0.0 1 +2GO sp2_sp3_49 C3D C2D CMD H7 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +2GO chir_1 C8 C7 C10 C9 negative +2GO chir_2 C13 C12 C15 C14 negative +2GO chir_3 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2GO plan-1 CBD 0.020 -2GO plan-1 CGD 0.020 -2GO plan-1 O1D 0.020 -2GO plan-1 O2D 0.020 -2GO plan-2 C1D 0.020 -2GO plan-2 C4C 0.020 -2GO plan-2 CHD 0.020 -2GO plan-2 H10 0.020 -2GO plan-3 C1A 0.020 -2GO plan-3 C1D 0.020 -2GO plan-3 C2D 0.020 -2GO plan-3 C3D 0.020 -2GO plan-3 C4D 0.020 -2GO plan-3 CAD 0.020 -2GO plan-3 CBD 0.020 -2GO plan-3 CGD 0.020 -2GO plan-3 CHA 0.020 -2GO plan-3 CHD 0.020 -2GO plan-3 CMD 0.020 -2GO plan-3 ND 0.020 -2GO plan-3 OBD 0.020 -2GO plan-4 C1C 0.020 -2GO plan-4 C2C 0.020 -2GO plan-4 C3C 0.020 -2GO plan-4 C4C 0.020 -2GO plan-4 CAC 0.020 -2GO plan-4 CHC 0.020 -2GO plan-4 CHD 0.020 -2GO plan-4 CMC 0.020 -2GO plan-4 NC 0.020 -2GO plan-5 C1C 0.020 -2GO plan-5 C4B 0.020 -2GO plan-5 CHC 0.020 -2GO plan-5 H19 0.020 -2GO plan-6 C3B 0.020 -2GO plan-6 CAB 0.020 -2GO plan-6 CBB 0.020 -2GO plan-6 OBB 0.020 -2GO plan-7 C1B 0.020 -2GO plan-7 C2B 0.020 -2GO plan-7 C3B 0.020 -2GO plan-7 C4B 0.020 -2GO plan-7 CAB 0.020 -2GO plan-7 CHB 0.020 -2GO plan-7 CHC 0.020 -2GO plan-7 CMB 0.020 -2GO plan-7 NB 0.020 -2GO plan-8 C1B 0.020 -2GO plan-8 C4A 0.020 -2GO plan-8 CHB 0.020 -2GO plan-8 H26 0.020 -2GO plan-9 C1A 0.020 -2GO plan-9 C2A 0.020 -2GO plan-9 C3A 0.020 -2GO plan-9 C4A 0.020 -2GO plan-9 CAA 0.020 -2GO plan-9 CHA 0.020 -2GO plan-9 CHB 0.020 -2GO plan-9 CMA 0.020 -2GO plan-9 NA 0.020 -2GO plan-10 CBA 0.020 -2GO plan-10 CGA 0.020 -2GO plan-10 O1A 0.020 -2GO plan-10 O2A 0.020 -2GO plan-11 C1 0.020 -2GO plan-11 C2 0.020 -2GO plan-11 C3 0.020 -2GO plan-11 H36 0.020 -2GO plan-12 C2 0.020 -2GO plan-12 C3 0.020 -2GO plan-12 C4 0.020 -2GO plan-12 C5 0.020 +2GO plan-1 C1D 0.020 +2GO plan-1 C2D 0.020 +2GO plan-1 C3D 0.020 +2GO plan-1 C4D 0.020 +2GO plan-1 CAD 0.020 +2GO plan-1 CHA 0.020 +2GO plan-1 CHD 0.020 +2GO plan-1 CMD 0.020 +2GO plan-1 ND 0.020 +2GO plan-2 C1C 0.020 +2GO plan-2 C2C 0.020 +2GO plan-2 C3C 0.020 +2GO plan-2 C4C 0.020 +2GO plan-2 CAC 0.020 +2GO plan-2 CHC 0.020 +2GO plan-2 CHD 0.020 +2GO plan-2 CMC 0.020 +2GO plan-2 NC 0.020 +2GO plan-3 C1B 0.020 +2GO plan-3 C2B 0.020 +2GO plan-3 C3B 0.020 +2GO plan-3 C4B 0.020 +2GO plan-3 CAB 0.020 +2GO plan-3 CHB 0.020 +2GO plan-3 CHC 0.020 +2GO plan-3 CMB 0.020 +2GO plan-3 NB 0.020 +2GO plan-4 C1A 0.020 +2GO plan-4 C2A 0.020 +2GO plan-4 C3A 0.020 +2GO plan-4 C4A 0.020 +2GO plan-4 CAA 0.020 +2GO plan-4 CHA 0.020 +2GO plan-4 CHB 0.020 +2GO plan-4 CMA 0.020 +2GO plan-4 NA 0.020 +2GO plan-5 CBD 0.020 +2GO plan-5 CGD 0.020 +2GO plan-5 O1D 0.020 +2GO plan-5 O2D 0.020 +2GO plan-6 CAD 0.020 +2GO plan-6 CBD 0.020 +2GO plan-6 CGD 0.020 +2GO plan-6 CHA 0.020 +2GO plan-7 C3D 0.020 +2GO plan-7 CAD 0.020 +2GO plan-7 CBD 0.020 +2GO plan-7 OBD 0.020 +2GO plan-8 C1D 0.020 +2GO plan-8 C4C 0.020 +2GO plan-8 CHD 0.020 +2GO plan-8 H10 0.020 +2GO plan-9 C1C 0.020 +2GO plan-9 C4B 0.020 +2GO plan-9 CHC 0.020 +2GO plan-9 H19 0.020 +2GO plan-10 C3B 0.020 +2GO plan-10 CAB 0.020 +2GO plan-10 CBB 0.020 +2GO plan-10 OBB 0.020 +2GO plan-11 C1B 0.020 +2GO plan-11 C4A 0.020 +2GO plan-11 CHB 0.020 +2GO plan-11 H26 0.020 +2GO plan-12 C1A 0.020 +2GO plan-12 C4D 0.020 +2GO plan-12 CBD 0.020 +2GO plan-12 CHA 0.020 +2GO plan-13 CBA 0.020 +2GO plan-13 CGA 0.020 +2GO plan-13 O1A 0.020 +2GO plan-13 O2A 0.020 +2GO plan-14 C1 0.020 +2GO plan-14 C2 0.020 +2GO plan-14 C3 0.020 +2GO plan-14 H36 0.020 +2GO plan-15 C2 0.020 +2GO plan-15 C3 0.020 +2GO plan-15 C4 0.020 +2GO plan-15 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2GO ring-1 C3D YES +2GO ring-1 C2D YES +2GO ring-1 C1D YES +2GO ring-1 C4D YES +2GO ring-1 ND YES +2GO ring-2 CBD NO +2GO ring-2 CAD NO +2GO ring-2 C3D NO +2GO ring-2 C4D NO +2GO ring-2 CHA NO +2GO ring-3 NC YES +2GO ring-3 C4C YES +2GO ring-3 C3C YES +2GO ring-3 C2C YES +2GO ring-3 C1C YES +2GO ring-4 NB YES +2GO ring-4 C4B YES +2GO ring-4 C3B YES +2GO ring-4 C2B YES +2GO ring-4 C1B YES +2GO ring-5 C1A YES +2GO ring-5 NA YES +2GO ring-5 C4A YES +2GO ring-5 C3A YES +2GO ring-5 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2GO acedrg 289 "dictionary generator" +2GO acedrg_database 12 "data source" +2GO rdkit 2019.09.1 "Chemoinformatics tool" +2GO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +2GO servalcat 0.4.62 'optimization tool' diff --git a/2/2I2.cif b/2/2I2.cif new file mode 100644 index 0000000000..175944422a --- /dev/null +++ b/2/2I2.cif @@ -0,0 +1,305 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +2I2 2I2 pentadecaoxodiphosphopentatungstate NON-POLYMER 35 25 . + +data_comp_2I2 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +2I2 W1 W1 W W 8.00 -87.019 -13.813 4.499 +2I2 W2 W2 W W 8.00 -87.906 -13.982 2.067 +2I2 W3 W3 W W 8.00 -90.101 -15.196 2.009 +2I2 W4 W4 W W 8.00 -90.922 -15.848 4.301 +2I2 W5 W5 W W 8.00 -89.310 -14.911 6.128 +2I2 P1 P1 P P 0 -88.108 -16.241 3.805 +2I2 O1 O1 O O -1 -85.416 -14.016 5.159 +2I2 O2 O2 O O -1 -86.805 -12.106 4.766 +2I2 O3 O3 O O -1 -87.475 -12.420 1.419 +2I2 P2 P2 P P 0 -89.859 -13.200 4.050 +2I2 O4 O4 O O -1 -87.083 -14.725 0.721 +2I2 O5 O5 O O -1 -89.794 -16.113 0.556 +2I2 O6 O6 O O -1 -91.587 -14.616 1.298 +2I2 O10 O10 O O -1 -89.477 -14.161 7.694 +2I2 O11 O11 O O 0 -87.812 -17.737 3.608 +2I2 O12 O12 O O 0 -90.495 -11.853 3.667 +2I2 O13 O13 O O -2 -86.362 -13.867 2.883 +2I2 O14 O14 O OP -1 -88.394 -13.233 3.564 +2I2 O15 O15 O OP -1 -86.861 -15.544 4.362 +2I2 O16 O16 O O -2 -87.733 -14.171 6.050 +2I2 O17 O17 O O -2 -89.396 -13.842 1.166 +2I2 O18 O18 O OP -1 -88.455 -15.603 2.443 +2I2 O19 O19 O O -2 -90.855 -16.600 2.724 +2I2 O20 O20 O OP -1 -90.677 -14.349 3.424 +2I2 O21 O21 O O -2 -90.999 -15.331 5.972 +2I2 O22 O22 O OP -1 -89.271 -16.075 4.807 +2I2 O23 O23 O OP -1 -89.887 -13.361 5.575 +2I2 O7 O7 O O -1 -92.626 -15.546 4.085 +2I2 O8 O8 O O -1 -91.226 -17.446 4.936 +2I2 O9 O9 O O -1 -88.814 -16.302 7.049 +2I2 H1 H1 H H 0 -85.354 -13.671 5.951 +2I2 H2 H2 H H 0 -87.398 -11.826 5.333 +2I2 H3 H3 H H 0 -88.082 -11.828 1.596 +2I2 H4 H4 H H 0 -87.342 -14.385 -0.032 +2I2 H5 H5 H H 0 -90.487 -16.573 0.316 +2I2 H6 H6 H H 0 -92.202 -15.226 1.279 +2I2 H7 H7 H H 0 -90.309 -14.038 7.901 +2I2 H8 H8 H H 0 -93.077 -15.786 4.785 +2I2 H9 H9 H H 0 -91.891 -17.834 4.538 +2I2 H10 H10 H H 0 -89.508 -16.669 7.415 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2I2 P1 P(O)4 +2I2 O1 O(H) +2I2 O2 O(H) +2I2 O3 O(H) +2I2 P2 P(O)4 +2I2 O4 O(H) +2I2 O5 O(H) +2I2 O6 O(H) +2I2 O10 O(H) +2I2 O11 O(PO3) +2I2 O12 O(PO3) +2I2 O13 O +2I2 O14 O(PO3) +2I2 O15 O(PO3) +2I2 O16 O +2I2 O17 O +2I2 O18 O(PO3) +2I2 O19 O +2I2 O20 O(PO3) +2I2 O21 O +2I2 O22 O(PO3) +2I2 O23 O(PO3) +2I2 O7 O(H) +2I2 O8 O(H) +2I2 O9 O(H) +2I2 H1 H(O) +2I2 H2 H(O) +2I2 H3 H(O) +2I2 H4 H(O) +2I2 H5 H(O) +2I2 H6 H(O) +2I2 H7 H(O) +2I2 H8 H(O) +2I2 H9 H(O) +2I2 H10 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +2I2 O1 W1 SING n 1.74 0.03 1.74 0.03 +2I2 O2 W1 SING n 1.74 0.03 1.74 0.03 +2I2 O3 W2 SING n 1.74 0.03 1.74 0.03 +2I2 O4 W2 SING n 1.74 0.03 1.74 0.03 +2I2 O5 W3 SING n 1.74 0.03 1.74 0.03 +2I2 O6 W3 SING n 1.74 0.03 1.74 0.03 +2I2 O10 W5 SING n 1.74 0.03 1.74 0.03 +2I2 O13 W1 SING n 1.74 0.03 1.74 0.03 +2I2 O13 W2 SING n 1.74 0.03 1.74 0.03 +2I2 O14 W1 SING n 1.74 0.03 1.74 0.03 +2I2 O14 W2 SING n 1.74 0.03 1.74 0.03 +2I2 O15 W1 SING n 1.74 0.03 1.74 0.03 +2I2 O16 W1 SING n 1.74 0.03 1.74 0.03 +2I2 O16 W5 SING n 1.74 0.03 1.74 0.03 +2I2 O17 W2 SING n 1.74 0.03 1.74 0.03 +2I2 O17 W3 SING n 1.74 0.03 1.74 0.03 +2I2 O18 W2 SING n 1.74 0.03 1.74 0.03 +2I2 O18 W3 SING n 1.74 0.03 1.74 0.03 +2I2 O19 W3 SING n 1.74 0.03 1.74 0.03 +2I2 O19 W4 SING n 1.74 0.03 1.74 0.03 +2I2 O20 W3 SING n 1.74 0.03 1.74 0.03 +2I2 O20 W4 SING n 1.74 0.03 1.74 0.03 +2I2 O21 W4 SING n 1.74 0.03 1.74 0.03 +2I2 O21 W5 SING n 1.74 0.03 1.74 0.03 +2I2 O22 W4 SING n 1.74 0.03 1.74 0.03 +2I2 O22 W5 SING n 1.74 0.03 1.74 0.03 +2I2 O23 W5 SING n 1.74 0.03 1.74 0.03 +2I2 O7 W4 SING n 1.74 0.03 1.74 0.03 +2I2 O8 W4 SING n 1.74 0.03 1.74 0.03 +2I2 O9 W5 SING n 1.74 0.03 1.74 0.03 +2I2 P1 O11 DOUBLE n 1.538 0.0200 1.538 0.0200 +2I2 P1 O15 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P1 O18 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P1 O22 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P2 O12 DOUBLE n 1.538 0.0200 1.538 0.0200 +2I2 P2 O14 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P2 O20 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 P2 O23 SINGLE n 1.538 0.0200 1.538 0.0200 +2I2 O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O5 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O6 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O10 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O7 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O8 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +2I2 O9 H10 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +2I2 W1 O1 H1 109.47 5.0 +2I2 W1 O2 H2 109.47 5.0 +2I2 W1 O14 P2 109.47 5.0 +2I2 W1 O15 P1 109.47 5.0 +2I2 W2 O3 H3 109.47 5.0 +2I2 W2 O4 H4 109.47 5.0 +2I2 W2 O14 P2 109.47 5.0 +2I2 W2 O18 P1 109.47 5.0 +2I2 W3 O5 H5 109.47 5.0 +2I2 W3 O6 H6 109.47 5.0 +2I2 W3 O18 P1 109.47 5.0 +2I2 W3 O20 P2 109.47 5.0 +2I2 W5 O10 H7 109.47 5.0 +2I2 W5 O22 P1 109.47 5.0 +2I2 W5 O23 P2 109.47 5.0 +2I2 W5 O9 H10 109.47 5.0 +2I2 W4 O20 P2 109.47 5.0 +2I2 W4 O22 P1 109.47 5.0 +2I2 W4 O7 H8 109.47 5.0 +2I2 W4 O8 H9 109.47 5.0 +2I2 O11 P1 O15 109.433 3.00 +2I2 O11 P1 O18 109.433 3.00 +2I2 O11 P1 O22 109.433 3.00 +2I2 O15 P1 O18 109.433 3.00 +2I2 O15 P1 O22 109.433 3.00 +2I2 O18 P1 O22 109.433 3.00 +2I2 O12 P2 O14 109.433 3.00 +2I2 O12 P2 O20 109.433 3.00 +2I2 O12 P2 O23 109.433 3.00 +2I2 O14 P2 O20 109.433 3.00 +2I2 O14 P2 O23 109.433 3.00 +2I2 O20 P2 O23 109.433 3.00 +2I2 O15 W1 O13 89.679 6.998 +2I2 O15 W1 O14 89.679 6.998 +2I2 O15 W1 O16 89.679 6.998 +2I2 O15 W1 O1 89.679 6.998 +2I2 O15 W1 O2 168.941 8.321 +2I2 O13 W1 O14 89.679 6.998 +2I2 O13 W1 O16 168.941 8.321 +2I2 O13 W1 O1 89.679 6.998 +2I2 O13 W1 O2 89.679 6.998 +2I2 O14 W1 O16 89.679 6.998 +2I2 O14 W1 O1 168.317 7.426 +2I2 O14 W1 O2 89.679 6.998 +2I2 O16 W1 O1 89.679 6.998 +2I2 O16 W1 O2 89.679 6.998 +2I2 O1 W1 O2 89.679 6.998 +2I2 O18 W2 O3 168.941 8.321 +2I2 O18 W2 O4 89.679 6.998 +2I2 O18 W2 O13 89.679 6.998 +2I2 O18 W2 O14 89.679 6.998 +2I2 O18 W2 O17 89.679 6.998 +2I2 O3 W2 O4 89.679 6.998 +2I2 O3 W2 O13 89.679 6.998 +2I2 O3 W2 O14 89.679 6.998 +2I2 O3 W2 O17 89.679 6.998 +2I2 O4 W2 O13 89.679 6.998 +2I2 O4 W2 O14 168.941 8.321 +2I2 O4 W2 O17 89.679 6.998 +2I2 O13 W2 O14 89.679 6.998 +2I2 O13 W2 O17 168.317 7.426 +2I2 O14 W2 O17 89.679 6.998 +2I2 O19 W3 O5 89.679 6.998 +2I2 O19 W3 O18 89.679 6.998 +2I2 O19 W3 O6 89.679 6.998 +2I2 O19 W3 O17 168.941 8.321 +2I2 O19 W3 O20 89.679 6.998 +2I2 O5 W3 O18 89.679 6.998 +2I2 O5 W3 O6 89.679 6.998 +2I2 O5 W3 O17 89.679 6.998 +2I2 O5 W3 O20 168.941 8.321 +2I2 O18 W3 O6 168.317 7.426 +2I2 O18 W3 O17 89.679 6.998 +2I2 O18 W3 O20 89.679 6.998 +2I2 O6 W3 O17 89.679 6.998 +2I2 O6 W3 O20 89.679 6.998 +2I2 O17 W3 O20 89.679 6.998 +2I2 O19 W4 O7 89.679 6.998 +2I2 O19 W4 O22 89.679 6.998 +2I2 O19 W4 O20 89.679 6.998 +2I2 O19 W4 O21 168.941 8.321 +2I2 O19 W4 O8 89.679 6.998 +2I2 O7 W4 O22 168.941 8.321 +2I2 O7 W4 O20 89.679 6.998 +2I2 O7 W4 O21 89.679 6.998 +2I2 O7 W4 O8 89.679 6.998 +2I2 O22 W4 O20 89.679 6.998 +2I2 O22 W4 O21 89.679 6.998 +2I2 O22 W4 O8 89.679 6.998 +2I2 O20 W4 O21 89.679 6.998 +2I2 O20 W4 O8 168.317 7.426 +2I2 O21 W4 O8 89.679 6.998 +2I2 O22 W5 O21 89.679 6.998 +2I2 O22 W5 O9 89.679 6.998 +2I2 O22 W5 O10 168.941 8.321 +2I2 O22 W5 O16 89.679 6.998 +2I2 O22 W5 O23 89.679 6.998 +2I2 O21 W5 O9 89.679 6.998 +2I2 O21 W5 O10 89.679 6.998 +2I2 O21 W5 O16 168.941 8.321 +2I2 O21 W5 O23 89.679 6.998 +2I2 O9 W5 O10 89.679 6.998 +2I2 O9 W5 O16 89.679 6.998 +2I2 O9 W5 O23 168.317 7.426 +2I2 O10 W5 O16 89.679 6.998 +2I2 O10 W5 O23 89.679 6.998 +2I2 O16 W5 O23 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +2I2 chir_1 P1 O15 O18 O22 both +2I2 chir_2 P2 O14 O20 O23 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2I2 acedrg 289 "dictionary generator" +2I2 acedrg_database 12 "data source" +2I2 rdkit 2019.09.1 "Chemoinformatics tool" +2I2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +2I2 servalcat 0.4.62 'optimization tool' diff --git a/2/2J0.cif b/2/2J0.cif new file mode 100644 index 0000000000..39a5a779c3 --- /dev/null +++ b/2/2J0.cif @@ -0,0 +1,753 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +2J0 2J0 . NON-POLYMER 75 51 . + +data_comp_2J0 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +2J0 RU RU RU RU 0.00 0.472 15.001 17.744 +2J0 C14 C14 C CR6 0 -7.384 16.100 13.886 +2J0 C13 C13 C CR66 0 -6.026 16.356 14.257 +2J0 N4 N4 N NRD6 0 -5.395 15.503 15.091 +2J0 C7 C7 C CR66 0 -4.134 15.770 15.413 +2J0 C8 C8 C CR66 0 -3.431 14.859 16.315 +2J0 C9 C9 C CR16 0 -4.055 13.721 16.840 +2J0 C11 C11 C CR16 0 -3.354 12.899 17.680 +2J0 C12 C12 C CR16 0 -2.027 13.227 17.989 +2J0 C10 C10 C CR66 0 -2.081 15.110 16.685 +2J0 N1 N1 N NRD6 0 -1.395 14.291 17.518 +2J0 C18 C18 C CR16 0 -8.002 16.986 13.041 +2J0 C17 C17 C CR16 0 -7.344 18.124 12.527 +2J0 C16 C16 C CR16 0 -6.055 18.384 12.865 +2J0 C15 C15 C CR66 0 -5.352 17.512 13.740 +2J0 N3 N3 N NRD6 0 -4.066 17.773 14.076 +2J0 C6 C6 C CR66 0 -3.462 16.919 14.900 +2J0 C5 C5 C CR66 0 -2.074 17.178 15.280 +2J0 C1 C1 C CR66 0 -1.389 16.292 16.157 +2J0 C4 C4 C CR16 0 -1.379 18.294 14.798 +2J0 C3 C3 C CR16 0 -0.081 18.493 15.183 +2J0 C2 C2 C CR16 0 0.512 17.567 16.050 +2J0 N2 N2 N NRD6 0 -0.104 16.497 16.531 +2J0 N12 N12 N NRD6 0 2.361 15.743 17.897 +2J0 C36 C36 C CR66 0 3.072 15.099 16.936 +2J0 C38 C38 C CR16 0 3.015 16.587 18.683 +2J0 N5 N5 N NRD6 0 -0.108 16.072 19.370 +2J0 C20 C20 C CR16 0 -0.619 17.271 19.612 +2J0 C21 C21 C CR16 0 -0.883 17.717 20.909 +2J0 N6 N6 N NRD6 0 -0.642 16.978 21.967 +2J0 C19 C19 C CR66 0 0.157 15.274 20.436 +2J0 C22 C22 C CR66 0 -0.113 15.731 21.762 +2J0 C23 C23 C CR16 0 0.170 14.882 22.874 +2J0 C24 C24 C CR16 0 0.689 13.653 22.701 +2J0 C25 C25 C CR66 0 0.978 13.147 21.397 +2J0 N7 N7 N NRD6 0 1.507 11.891 21.248 +2J0 C27 C27 C CR16 0 1.753 11.476 20.028 +2J0 C28 C28 C CR16 0 1.495 12.267 18.905 +2J0 C26 C26 C CR66 0 0.714 13.956 20.250 +2J0 N8 N8 N NRD6 0 0.984 13.486 19.005 +2J0 N9 N9 N NRD6 0 1.097 13.914 16.145 +2J0 C29 C29 C CR66 0 2.427 14.167 16.043 +2J0 C30 C30 C CR16 0 0.569 13.046 15.293 +2J0 C31 C31 C CR16 0 1.336 12.403 14.318 +2J0 N10 N10 N NRD6 0 2.623 12.619 14.185 +2J0 C32 C32 C CR66 0 3.210 13.509 15.045 +2J0 C33 C33 C CR16 0 4.608 13.784 14.948 +2J0 C34 C34 C CR16 0 5.209 14.654 15.780 +2J0 C35 C35 C CR66 0 4.473 15.338 16.795 +2J0 N11 N11 N NRD6 0 5.109 16.219 17.630 +2J0 C37 C37 C CR16 0 4.386 16.820 18.544 +2J0 C39 C39 C CH3 0 -8.102 14.891 14.425 +2J0 H9 H9 H H 0 -4.948 13.516 16.622 +2J0 H11 H11 H H 0 -3.752 12.129 18.045 +2J0 H12 H12 H H 0 -1.555 12.655 18.568 +2J0 H18 H18 H H 0 -8.896 16.824 12.792 +2J0 H17 H17 H H 0 -7.798 18.705 11.951 +2J0 H16 H16 H H 0 -5.620 19.148 12.520 +2J0 H4 H4 H H 0 -1.794 18.907 14.215 +2J0 H3 H3 H H 0 0.406 19.235 14.872 +2J0 H2 H2 H H 0 1.405 17.714 16.308 +2J0 H38 H38 H H 0 2.535 17.048 19.362 +2J0 H20 H20 H H 0 -0.812 17.845 18.879 +2J0 H21 H21 H H 0 -1.250 18.586 21.032 +2J0 H23 H23 H H 0 -0.010 15.189 23.747 +2J0 H24 H24 H H 0 0.866 13.114 23.454 +2J0 H27 H27 H H 0 2.120 10.608 19.906 +2J0 H28 H28 H H 0 1.691 11.920 18.042 +2J0 H30 H30 H H 0 -0.361 12.856 15.349 +2J0 H31 H31 H H 0 0.911 11.789 13.729 +2J0 H33 H33 H H 0 5.120 13.347 14.287 +2J0 H34 H34 H H 0 6.134 14.815 15.692 +2J0 H37 H37 H H 0 4.810 17.435 19.133 +2J0 H392 H392 H H 0 -7.572 14.095 14.260 +2J0 H39 H39 H H 0 -8.965 14.793 13.990 +2J0 H391 H391 H H 0 -8.236 14.993 15.380 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2J0 C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<2>,2|C<3>} +2J0 C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>} +2J0 N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|C<4>,1|N<2>,5|C<3>} +2J0 C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2J0 C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2J0 C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2J0 C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2J0 C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2J0 C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2J0 N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2J0 C18 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +2J0 C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>} +2J0 C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2J0 C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +2J0 N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +2J0 C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2J0 C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2J0 C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2J0 C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2J0 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2J0 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2J0 N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2J0 N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +2J0 C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +2J0 C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +2J0 C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2J0 C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +2J0 C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +2J0 C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +2J0 C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +2J0 C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +2J0 N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2J0 C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +2J0 N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +2J0 N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +2J0 C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +2J0 C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2J0 C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +2J0 C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +2J0 C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +2J0 C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +2J0 N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2J0 C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +2J0 C39 C(C[6a]C[6a,6a]C[6a])(H)3 +2J0 H9 H(C[6a]C[6a,6a]C[6a]) +2J0 H11 H(C[6a]C[6a]2) +2J0 H12 H(C[6a]C[6a]N[6a]) +2J0 H18 H(C[6a]C[6a]2) +2J0 H17 H(C[6a]C[6a]2) +2J0 H16 H(C[6a]C[6a,6a]C[6a]) +2J0 H4 H(C[6a]C[6a,6a]C[6a]) +2J0 H3 H(C[6a]C[6a]2) +2J0 H2 H(C[6a]C[6a]N[6a]) +2J0 H38 H(C[6a]C[6a]N[6a]) +2J0 H20 H(C[6a]C[6a]N[6a]) +2J0 H21 H(C[6a]C[6a]N[6a]) +2J0 H23 H(C[6a]C[6a,6a]C[6a]) +2J0 H24 H(C[6a]C[6a,6a]C[6a]) +2J0 H27 H(C[6a]C[6a]N[6a]) +2J0 H28 H(C[6a]C[6a]N[6a]) +2J0 H30 H(C[6a]C[6a]N[6a]) +2J0 H31 H(C[6a]C[6a]N[6a]) +2J0 H33 H(C[6a]C[6a,6a]C[6a]) +2J0 H34 H(C[6a]C[6a,6a]C[6a]) +2J0 H37 H(C[6a]C[6a]N[6a]) +2J0 H392 H(CC[6a]HH) +2J0 H39 H(CC[6a]HH) +2J0 H391 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +2J0 N9 RU SING n 2.07 0.06 2.07 0.06 +2J0 N2 RU SING n 2.07 0.06 2.07 0.06 +2J0 N1 RU SING n 2.07 0.06 2.07 0.06 +2J0 RU N12 SING n 2.07 0.06 2.07 0.06 +2J0 RU N8 SING n 2.07 0.06 2.07 0.06 +2J0 RU N5 SING n 2.07 0.06 2.07 0.06 +2J0 C17 C16 DOUBLE y 1.355 0.0100 1.355 0.0100 +2J0 C18 C17 SINGLE y 1.410 0.0101 1.410 0.0101 +2J0 C16 C15 SINGLE y 1.422 0.0100 1.422 0.0100 +2J0 C14 C18 DOUBLE y 1.371 0.0100 1.371 0.0100 +2J0 C15 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +2J0 C13 C15 DOUBLE y 1.438 0.0100 1.438 0.0100 +2J0 C14 C13 SINGLE y 1.432 0.0117 1.432 0.0117 +2J0 C14 C39 SINGLE n 1.503 0.0100 1.503 0.0100 +2J0 N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +2J0 C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +2J0 N10 C32 SINGLE y 1.370 0.0100 1.370 0.0100 +2J0 C13 N4 SINGLE y 1.353 0.0153 1.353 0.0153 +2J0 C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +2J0 C32 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +2J0 C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +2J0 C5 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +2J0 C4 C3 SINGLE y 1.369 0.0100 1.369 0.0100 +2J0 C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +2J0 C7 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +2J0 N4 C7 DOUBLE y 1.328 0.0100 1.328 0.0100 +2J0 C29 C32 DOUBLE y 1.433 0.0200 1.433 0.0200 +2J0 C5 C1 SINGLE y 1.416 0.0200 1.416 0.0200 +2J0 C3 C2 DOUBLE y 1.402 0.0103 1.402 0.0103 +2J0 C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +2J0 N9 C30 DOUBLE y 1.326 0.0100 1.326 0.0100 +2J0 C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +2J0 N9 C29 SINGLE y 1.357 0.0106 1.357 0.0106 +2J0 C36 C29 SINGLE y 1.446 0.0200 1.446 0.0200 +2J0 C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +2J0 C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +2J0 C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +2J0 C8 C10 DOUBLE y 1.416 0.0200 1.416 0.0200 +2J0 C8 C9 SINGLE y 1.398 0.0100 1.398 0.0100 +2J0 C10 N1 SINGLE y 1.352 0.0100 1.352 0.0100 +2J0 C9 C11 DOUBLE y 1.369 0.0100 1.369 0.0100 +2J0 C36 C35 SINGLE y 1.433 0.0200 1.433 0.0200 +2J0 C35 N11 DOUBLE y 1.370 0.0100 1.370 0.0100 +2J0 N12 C36 DOUBLE y 1.357 0.0106 1.357 0.0106 +2J0 N11 C37 SINGLE y 1.312 0.0100 1.312 0.0100 +2J0 C11 C12 SINGLE y 1.402 0.0103 1.402 0.0103 +2J0 C12 N1 DOUBLE y 1.325 0.0104 1.325 0.0104 +2J0 N12 C38 SINGLE y 1.326 0.0100 1.326 0.0100 +2J0 C38 C37 DOUBLE y 1.397 0.0157 1.397 0.0157 +2J0 C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +2J0 C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +2J0 C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +2J0 N5 C20 DOUBLE y 1.326 0.0100 1.326 0.0100 +2J0 N5 C19 SINGLE y 1.357 0.0106 1.357 0.0106 +2J0 C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +2J0 N7 C27 DOUBLE y 1.312 0.0100 1.312 0.0100 +2J0 C19 C26 DOUBLE y 1.446 0.0200 1.446 0.0200 +2J0 C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +2J0 C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +2J0 C21 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +2J0 C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +2J0 C24 C25 DOUBLE y 1.427 0.0100 1.427 0.0100 +2J0 N6 C22 SINGLE y 1.370 0.0100 1.370 0.0100 +2J0 C22 C23 DOUBLE y 1.427 0.0100 1.427 0.0100 +2J0 C23 C24 SINGLE y 1.343 0.0100 1.343 0.0100 +2J0 C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +2J0 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +2J0 C18 H18 SINGLE n 1.085 0.0150 0.942 0.0100 +2J0 C17 H17 SINGLE n 1.085 0.0150 0.936 0.0106 +2J0 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +2J0 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +2J0 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +2J0 C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +2J0 C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +2J0 C39 H392 SINGLE n 1.092 0.0100 0.970 0.0185 +2J0 C39 H39 SINGLE n 1.092 0.0100 0.970 0.0185 +2J0 C39 H391 SINGLE n 1.092 0.0100 0.970 0.0185 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +2J0 C18 C14 C13 118.992 1.50 +2J0 C18 C14 C39 121.117 1.50 +2J0 C13 C14 C39 119.892 2.46 +2J0 C15 C13 C14 120.686 3.00 +2J0 C15 C13 N4 120.962 1.50 +2J0 C14 C13 N4 118.351 1.50 +2J0 C13 N4 C7 117.968 1.50 +2J0 C6 C7 N4 121.707 1.50 +2J0 C6 C7 C8 119.623 1.50 +2J0 N4 C7 C8 118.670 1.50 +2J0 C7 C8 C10 120.424 1.50 +2J0 C7 C8 C9 121.337 1.50 +2J0 C10 C8 C9 118.239 1.50 +2J0 C8 C9 C11 119.240 1.50 +2J0 C8 C9 H9 120.369 1.50 +2J0 C11 C9 H9 120.391 1.50 +2J0 C9 C11 C12 118.678 1.50 +2J0 C9 C11 H11 120.850 1.50 +2J0 C12 C11 H11 120.472 1.50 +2J0 C11 C12 N1 124.071 1.50 +2J0 C11 C12 H12 118.169 1.50 +2J0 N1 C12 H12 117.760 1.50 +2J0 C1 C10 C8 119.954 1.50 +2J0 C1 C10 N1 117.460 1.50 +2J0 C8 C10 N1 122.586 1.50 +2J0 C10 N1 C12 117.185 1.50 +2J0 C17 C18 C14 121.973 1.50 +2J0 C17 C18 H18 119.265 1.50 +2J0 C14 C18 H18 118.757 1.50 +2J0 C16 C17 C18 119.624 1.50 +2J0 C16 C17 H17 120.090 1.50 +2J0 C18 C17 H17 120.287 1.50 +2J0 C17 C16 C15 119.753 1.50 +2J0 C17 C16 H16 120.401 1.50 +2J0 C15 C16 H16 119.846 1.53 +2J0 C16 C15 N3 120.060 1.50 +2J0 C16 C15 C13 118.978 1.50 +2J0 N3 C15 C13 120.962 1.50 +2J0 C15 N3 C6 116.692 1.50 +2J0 N3 C6 C5 118.670 1.50 +2J0 N3 C6 C7 121.707 1.50 +2J0 C5 C6 C7 119.623 1.50 +2J0 C4 C5 C6 121.337 1.50 +2J0 C4 C5 C1 118.239 1.50 +2J0 C6 C5 C1 120.424 1.50 +2J0 C5 C1 N2 122.586 1.50 +2J0 C5 C1 C10 119.954 1.50 +2J0 N2 C1 C10 117.460 1.50 +2J0 C5 C4 C3 119.240 1.50 +2J0 C5 C4 H4 120.369 1.50 +2J0 C3 C4 H4 120.391 1.50 +2J0 C4 C3 C2 118.678 1.50 +2J0 C4 C3 H3 120.850 1.50 +2J0 C2 C3 H3 120.472 1.50 +2J0 C3 C2 N2 124.071 1.50 +2J0 C3 C2 H2 118.169 1.50 +2J0 N2 C2 H2 117.760 1.50 +2J0 C1 N2 C2 117.185 1.50 +2J0 C36 N12 C38 117.711 1.50 +2J0 C29 C36 C35 119.877 1.50 +2J0 C29 C36 N12 119.908 1.50 +2J0 C35 C36 N12 120.215 1.50 +2J0 N12 C38 C37 122.153 1.50 +2J0 N12 C38 H38 118.851 3.00 +2J0 C37 C38 H38 118.996 2.52 +2J0 C20 N5 C19 117.711 1.50 +2J0 N5 C20 C21 122.153 1.50 +2J0 N5 C20 H20 118.851 3.00 +2J0 C21 C20 H20 118.996 2.52 +2J0 C20 C21 N6 122.209 1.50 +2J0 C20 C21 H21 119.032 2.52 +2J0 N6 C21 H21 118.759 1.50 +2J0 C21 N6 C22 117.496 1.50 +2J0 N5 C19 C26 119.908 1.50 +2J0 N5 C19 C22 120.215 1.50 +2J0 C26 C19 C22 119.877 1.50 +2J0 C19 C22 N6 120.215 1.50 +2J0 C19 C22 C23 119.625 1.50 +2J0 N6 C22 C23 120.160 1.50 +2J0 C22 C23 C24 120.498 1.50 +2J0 C22 C23 H23 119.696 1.50 +2J0 C24 C23 H23 119.806 1.50 +2J0 C25 C24 C23 120.498 1.50 +2J0 C25 C24 H24 119.696 1.50 +2J0 C23 C24 H24 119.806 1.50 +2J0 C26 C25 N7 120.215 1.50 +2J0 C26 C25 C24 119.625 1.50 +2J0 N7 C25 C24 120.160 1.50 +2J0 C27 N7 C25 117.496 1.50 +2J0 C28 C27 N7 122.209 1.50 +2J0 C28 C27 H27 119.032 2.52 +2J0 N7 C27 H27 118.759 1.50 +2J0 N8 C28 C27 122.153 1.50 +2J0 N8 C28 H28 118.851 3.00 +2J0 C27 C28 H28 118.996 2.52 +2J0 N8 C26 C19 119.908 1.50 +2J0 N8 C26 C25 120.215 1.50 +2J0 C19 C26 C25 119.877 1.50 +2J0 C28 N8 C26 117.711 1.50 +2J0 C30 N9 C29 117.711 1.50 +2J0 C32 C29 N9 120.215 1.50 +2J0 C32 C29 C36 119.877 1.50 +2J0 N9 C29 C36 119.908 1.50 +2J0 C31 C30 N9 122.153 1.50 +2J0 C31 C30 H30 118.996 2.52 +2J0 N9 C30 H30 118.851 3.00 +2J0 N10 C31 C30 122.209 1.50 +2J0 N10 C31 H31 118.759 1.50 +2J0 C30 C31 H31 119.032 2.52 +2J0 C31 N10 C32 117.496 1.50 +2J0 N10 C32 C33 120.160 1.50 +2J0 N10 C32 C29 120.215 1.50 +2J0 C33 C32 C29 119.625 1.50 +2J0 C32 C33 C34 120.498 1.50 +2J0 C32 C33 H33 119.696 1.50 +2J0 C34 C33 H33 119.806 1.50 +2J0 C33 C34 C35 120.498 1.50 +2J0 C33 C34 H34 119.806 1.50 +2J0 C35 C34 H34 119.696 1.50 +2J0 C34 C35 C36 119.625 1.50 +2J0 C34 C35 N11 120.160 1.50 +2J0 C36 C35 N11 120.215 1.50 +2J0 C35 N11 C37 117.496 1.50 +2J0 N11 C37 C38 122.209 1.50 +2J0 N11 C37 H37 118.759 1.50 +2J0 C38 C37 H37 119.032 2.52 +2J0 C14 C39 H392 109.588 1.50 +2J0 C14 C39 H39 109.588 1.50 +2J0 C14 C39 H391 109.588 1.50 +2J0 H392 C39 H39 109.207 2.17 +2J0 H392 C39 H391 109.207 2.17 +2J0 H39 C39 H391 109.207 2.17 +2J0 N9 RU N2 90.003 2.689 +2J0 N9 RU N1 90.003 2.689 +2J0 N9 RU N12 90.003 2.689 +2J0 N9 RU N8 90.003 2.689 +2J0 N9 RU N5 180.0 3.121 +2J0 N2 RU N1 90.003 2.689 +2J0 N2 RU N12 90.003 2.689 +2J0 N2 RU N8 180.0 3.121 +2J0 N2 RU N5 90.003 2.689 +2J0 N1 RU N12 180.0 3.121 +2J0 N1 RU N8 90.003 2.689 +2J0 N1 RU N5 90.003 2.689 +2J0 N12 RU N8 90.003 2.689 +2J0 N12 RU N5 90.003 2.689 +2J0 N8 RU N5 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +2J0 const_163 C15 C13 C14 C18 0.000 0.0 1 +2J0 const_166 N4 C13 C14 C39 0.000 0.0 1 +2J0 const_33 C13 C14 C18 C17 0.000 0.0 1 +2J0 const_36 C39 C14 C18 H18 0.000 0.0 1 +2J0 sp2_sp3_1 C18 C14 C39 H392 150.000 20.0 6 +2J0 const_37 C16 C17 C18 C14 0.000 0.0 1 +2J0 const_40 H17 C17 C18 H18 0.000 0.0 1 +2J0 const_41 C15 C16 C17 C18 0.000 0.0 1 +2J0 const_44 H16 C16 C17 H17 0.000 0.0 1 +2J0 const_45 C13 C15 C16 C17 0.000 0.0 1 +2J0 const_48 N3 C15 C16 H16 0.000 0.0 1 +2J0 const_53 C13 C15 N3 C6 0.000 0.0 1 +2J0 const_55 C7 C6 N3 C15 0.000 0.0 1 +2J0 const_21 C1 C5 C6 C7 0.000 0.0 1 +2J0 const_24 C4 C5 C6 N3 0.000 0.0 1 +2J0 const_25 N2 C1 C5 C4 0.000 0.0 1 +2J0 const_28 C10 C1 C5 C6 0.000 0.0 1 +2J0 const_93 C3 C4 C5 C1 0.000 0.0 1 +2J0 const_96 H4 C4 C5 C6 0.000 0.0 1 +2J0 const_107 C5 C1 N2 C2 0.000 0.0 1 +2J0 const_97 C2 C3 C4 C5 0.000 0.0 1 +2J0 const_100 H3 C3 C4 H4 0.000 0.0 1 +2J0 const_101 N2 C2 C3 C4 0.000 0.0 1 +2J0 const_104 H2 C2 C3 H3 0.000 0.0 1 +2J0 const_49 C14 C13 C15 C16 0.000 0.0 1 +2J0 const_52 N4 C13 C15 N3 0.000 0.0 1 +2J0 const_167 C15 C13 N4 C7 0.000 0.0 1 +2J0 const_105 C3 C2 N2 C1 0.000 0.0 1 +2J0 const_149 C35 C36 N12 C38 0.000 0.0 1 +2J0 const_179 C37 C38 N12 C36 0.000 0.0 1 +2J0 const_133 C32 C29 C36 C35 0.000 0.0 1 +2J0 const_136 N9 C29 C36 N12 0.000 0.0 1 +2J0 const_151 C34 C35 C36 C29 0.000 0.0 1 +2J0 const_154 N11 C35 C36 N12 0.000 0.0 1 +2J0 const_159 N11 C37 C38 N12 0.000 0.0 1 +2J0 const_162 H37 C37 C38 H38 0.000 0.0 1 +2J0 const_59 C21 C20 N5 C19 0.000 0.0 1 +2J0 const_181 C22 C19 N5 C20 0.000 0.0 1 +2J0 const_61 N5 C20 C21 N6 0.000 0.0 1 +2J0 const_64 H20 C20 C21 H21 0.000 0.0 1 +2J0 const_65 C20 C21 N6 C22 0.000 0.0 1 +2J0 const_67 C19 C22 N6 C21 0.000 0.0 1 +2J0 const_69 N5 C19 C22 N6 0.000 0.0 1 +2J0 const_72 C26 C19 C22 C23 0.000 0.0 1 +2J0 const_73 C22 C19 C26 C25 0.000 0.0 1 +2J0 const_76 N5 C19 C26 N8 0.000 0.0 1 +2J0 const_57 C6 C7 N4 C13 0.000 0.0 1 +2J0 const_89 C19 C22 C23 C24 0.000 0.0 1 +2J0 const_92 N6 C22 C23 H23 0.000 0.0 1 +2J0 const_85 C22 C23 C24 C25 0.000 0.0 1 +2J0 const_88 H23 C23 C24 H24 0.000 0.0 1 +2J0 const_81 C23 C24 C25 C26 0.000 0.0 1 +2J0 const_84 H24 C24 C25 N7 0.000 0.0 1 +2J0 const_183 C26 C25 N7 C27 0.000 0.0 1 +2J0 const_77 N7 C25 C26 N8 0.000 0.0 1 +2J0 const_80 C24 C25 C26 C19 0.000 0.0 1 +2J0 const_117 C28 C27 N7 C25 0.000 0.0 1 +2J0 const_113 N7 C27 C28 N8 0.000 0.0 1 +2J0 const_116 H27 C27 C28 H28 0.000 0.0 1 +2J0 const_111 C27 C28 N8 C26 0.000 0.0 1 +2J0 const_109 C25 C26 N8 C28 0.000 0.0 1 +2J0 const_173 C32 C29 N9 C30 0.000 0.0 1 +2J0 const_119 C31 C30 N9 C29 0.000 0.0 1 +2J0 const_17 N3 C6 C7 N4 0.000 0.0 1 +2J0 const_20 C5 C6 C7 C8 0.000 0.0 1 +2J0 const_169 C6 C7 C8 C10 0.000 0.0 1 +2J0 const_172 N4 C7 C8 C9 0.000 0.0 1 +2J0 const_129 N9 C29 C32 N10 0.000 0.0 1 +2J0 const_132 C36 C29 C32 C33 0.000 0.0 1 +2J0 const_121 N9 C30 C31 N10 0.000 0.0 1 +2J0 const_124 H30 C30 C31 H31 0.000 0.0 1 +2J0 const_125 C30 C31 N10 C32 0.000 0.0 1 +2J0 const_127 C29 C32 N10 C31 0.000 0.0 1 +2J0 const_137 C29 C32 C33 C34 0.000 0.0 1 +2J0 const_140 N10 C32 C33 H33 0.000 0.0 1 +2J0 const_141 C32 C33 C34 C35 0.000 0.0 1 +2J0 const_144 H33 C33 C34 H34 0.000 0.0 1 +2J0 const_145 C33 C34 C35 C36 0.000 0.0 1 +2J0 const_148 H34 C34 C35 N11 0.000 0.0 1 +2J0 const_155 C36 C35 N11 C37 0.000 0.0 1 +2J0 const_157 C38 C37 N11 C35 0.000 0.0 1 +2J0 const_175 C10 C8 C9 C11 0.000 0.0 1 +2J0 const_178 C7 C8 C9 H9 0.000 0.0 1 +2J0 const_sp2_sp2_1 C1 C10 C8 C7 0.000 0.0 1 +2J0 const_sp2_sp2_4 N1 C10 C8 C9 0.000 0.0 1 +2J0 const_13 C12 C11 C9 C8 0.000 0.0 1 +2J0 const_16 H11 C11 C9 H9 0.000 0.0 1 +2J0 const_sp2_sp2_9 C9 C11 C12 N1 0.000 0.0 1 +2J0 const_12 H11 C11 C12 H12 0.000 0.0 1 +2J0 const_sp2_sp2_7 C11 C12 N1 C10 0.000 0.0 1 +2J0 const_29 C5 C1 C10 C8 0.000 0.0 1 +2J0 const_32 N2 C1 C10 N1 0.000 0.0 1 +2J0 const_sp2_sp2_5 C8 C10 N1 C12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +2J0 plan-1 C13 0.020 +2J0 plan-1 C14 0.020 +2J0 plan-1 C15 0.020 +2J0 plan-1 C16 0.020 +2J0 plan-1 C17 0.020 +2J0 plan-1 C18 0.020 +2J0 plan-1 C39 0.020 +2J0 plan-1 H16 0.020 +2J0 plan-1 H17 0.020 +2J0 plan-1 H18 0.020 +2J0 plan-1 N3 0.020 +2J0 plan-1 N4 0.020 +2J0 plan-2 C13 0.020 +2J0 plan-2 C14 0.020 +2J0 plan-2 C15 0.020 +2J0 plan-2 C16 0.020 +2J0 plan-2 C5 0.020 +2J0 plan-2 C6 0.020 +2J0 plan-2 C7 0.020 +2J0 plan-2 C8 0.020 +2J0 plan-2 N3 0.020 +2J0 plan-2 N4 0.020 +2J0 plan-3 C1 0.020 +2J0 plan-3 C10 0.020 +2J0 plan-3 C4 0.020 +2J0 plan-3 C5 0.020 +2J0 plan-3 C6 0.020 +2J0 plan-3 C7 0.020 +2J0 plan-3 C8 0.020 +2J0 plan-3 C9 0.020 +2J0 plan-3 N1 0.020 +2J0 plan-3 N2 0.020 +2J0 plan-3 N3 0.020 +2J0 plan-3 N4 0.020 +2J0 plan-4 C1 0.020 +2J0 plan-4 C10 0.020 +2J0 plan-4 C2 0.020 +2J0 plan-4 C3 0.020 +2J0 plan-4 C4 0.020 +2J0 plan-4 C5 0.020 +2J0 plan-4 C6 0.020 +2J0 plan-4 H2 0.020 +2J0 plan-4 H3 0.020 +2J0 plan-4 H4 0.020 +2J0 plan-4 N2 0.020 +2J0 plan-5 C29 0.020 +2J0 plan-5 C34 0.020 +2J0 plan-5 C35 0.020 +2J0 plan-5 C36 0.020 +2J0 plan-5 C37 0.020 +2J0 plan-5 C38 0.020 +2J0 plan-5 H37 0.020 +2J0 plan-5 H38 0.020 +2J0 plan-5 N11 0.020 +2J0 plan-5 N12 0.020 +2J0 plan-6 C29 0.020 +2J0 plan-6 C32 0.020 +2J0 plan-6 C33 0.020 +2J0 plan-6 C34 0.020 +2J0 plan-6 C35 0.020 +2J0 plan-6 C36 0.020 +2J0 plan-6 H33 0.020 +2J0 plan-6 H34 0.020 +2J0 plan-6 N10 0.020 +2J0 plan-6 N11 0.020 +2J0 plan-6 N12 0.020 +2J0 plan-6 N9 0.020 +2J0 plan-7 C19 0.020 +2J0 plan-7 C20 0.020 +2J0 plan-7 C21 0.020 +2J0 plan-7 C22 0.020 +2J0 plan-7 C23 0.020 +2J0 plan-7 C26 0.020 +2J0 plan-7 H20 0.020 +2J0 plan-7 H21 0.020 +2J0 plan-7 N5 0.020 +2J0 plan-7 N6 0.020 +2J0 plan-8 C19 0.020 +2J0 plan-8 C22 0.020 +2J0 plan-8 C23 0.020 +2J0 plan-8 C24 0.020 +2J0 plan-8 C25 0.020 +2J0 plan-8 C26 0.020 +2J0 plan-8 H23 0.020 +2J0 plan-8 H24 0.020 +2J0 plan-8 N5 0.020 +2J0 plan-8 N6 0.020 +2J0 plan-8 N7 0.020 +2J0 plan-8 N8 0.020 +2J0 plan-9 C19 0.020 +2J0 plan-9 C24 0.020 +2J0 plan-9 C25 0.020 +2J0 plan-9 C26 0.020 +2J0 plan-9 C27 0.020 +2J0 plan-9 C28 0.020 +2J0 plan-9 H27 0.020 +2J0 plan-9 H28 0.020 +2J0 plan-9 N7 0.020 +2J0 plan-9 N8 0.020 +2J0 plan-10 C29 0.020 +2J0 plan-10 C30 0.020 +2J0 plan-10 C31 0.020 +2J0 plan-10 C32 0.020 +2J0 plan-10 C33 0.020 +2J0 plan-10 C36 0.020 +2J0 plan-10 H30 0.020 +2J0 plan-10 H31 0.020 +2J0 plan-10 N10 0.020 +2J0 plan-10 N9 0.020 +2J0 plan-11 C1 0.020 +2J0 plan-11 C10 0.020 +2J0 plan-11 C11 0.020 +2J0 plan-11 C12 0.020 +2J0 plan-11 C7 0.020 +2J0 plan-11 C8 0.020 +2J0 plan-11 C9 0.020 +2J0 plan-11 H11 0.020 +2J0 plan-11 H12 0.020 +2J0 plan-11 H9 0.020 +2J0 plan-11 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2J0 ring-1 C14 YES +2J0 ring-1 C13 YES +2J0 ring-1 C18 YES +2J0 ring-1 C17 YES +2J0 ring-1 C16 YES +2J0 ring-1 C15 YES +2J0 ring-2 C13 YES +2J0 ring-2 N4 YES +2J0 ring-2 C7 YES +2J0 ring-2 C15 YES +2J0 ring-2 N3 YES +2J0 ring-2 C6 YES +2J0 ring-3 C7 YES +2J0 ring-3 C8 YES +2J0 ring-3 C10 YES +2J0 ring-3 C6 YES +2J0 ring-3 C5 YES +2J0 ring-3 C1 YES +2J0 ring-4 C5 YES +2J0 ring-4 C1 YES +2J0 ring-4 C4 YES +2J0 ring-4 C3 YES +2J0 ring-4 C2 YES +2J0 ring-4 N2 YES +2J0 ring-5 N12 YES +2J0 ring-5 C36 YES +2J0 ring-5 C38 YES +2J0 ring-5 C35 YES +2J0 ring-5 N11 YES +2J0 ring-5 C37 YES +2J0 ring-6 C36 YES +2J0 ring-6 C29 YES +2J0 ring-6 C32 YES +2J0 ring-6 C33 YES +2J0 ring-6 C34 YES +2J0 ring-6 C35 YES +2J0 ring-7 N5 YES +2J0 ring-7 C20 YES +2J0 ring-7 C21 YES +2J0 ring-7 N6 YES +2J0 ring-7 C19 YES +2J0 ring-7 C22 YES +2J0 ring-8 C19 YES +2J0 ring-8 C22 YES +2J0 ring-8 C23 YES +2J0 ring-8 C24 YES +2J0 ring-8 C25 YES +2J0 ring-8 C26 YES +2J0 ring-9 C25 YES +2J0 ring-9 N7 YES +2J0 ring-9 C27 YES +2J0 ring-9 C28 YES +2J0 ring-9 C26 YES +2J0 ring-9 N8 YES +2J0 ring-10 N9 YES +2J0 ring-10 C29 YES +2J0 ring-10 C30 YES +2J0 ring-10 C31 YES +2J0 ring-10 N10 YES +2J0 ring-10 C32 YES +2J0 ring-11 C8 YES +2J0 ring-11 C9 YES +2J0 ring-11 C11 YES +2J0 ring-11 C12 YES +2J0 ring-11 C10 YES +2J0 ring-11 N1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2J0 acedrg 289 "dictionary generator" +2J0 acedrg_database 12 "data source" +2J0 rdkit 2019.09.1 "Chemoinformatics tool" +2J0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +2J0 servalcat 0.4.62 'optimization tool' diff --git a/2/2MO.cif b/2/2MO.cif index 1d1ce7cab9..19c8d2a13a 100644 --- a/2/2MO.cif +++ b/2/2MO.cif @@ -7,43 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2MO 2MO 'MOLYBDENUM (IV)OXIDE ' NON-POLYMER 3 3 . +2MO 2MO 2mo NON-POLYMER 1 1 '.' data_comp_2MO +_chem_comp.id 2MO +_chem_comp.name "MOLYBDENUM (IV)OXIDE" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo O2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 127.939 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 2MO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1DGJ +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -2MO OT2 O O 0.000 0.000 0.000 0.000 -2MO MO MO MO 0.000 -1.681 -0.463 0.000 -2MO OT1 O O 0.000 -2.922 0.761 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -2MO OT2 n/a MO START -2MO MO OT2 OT1 . -2MO OT1 MO . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +2MO MO MO MO MO 0 0 N N N N N N -5.263 53.025 74.900 MO 2MO 1 +2MO OT1 OT1 O O 0 1 N N N N N N -5.388 54.432 73.991 OT1 2MO 2 +2MO OT2 OT2 O O 0 1 N N N N N N -6.366 53.250 76.182 OT2 2MO 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2MO OT1 MO double 1.865 0.020 1.865 0.020 -2MO MO OT2 double 1.865 0.020 1.865 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +2MO MO OT1 DOUB N N 1 1.66 0.02 1.66 0.02 +2MO MO OT2 DOUB N N 2 1.66 0.02 1.66 0.02 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +2MO SMILES ACDLabs 10.04 O=[Mo]=O +2MO InChI InChI 1.06 InChI=1S/Mo.2O +2MO InChIKey InChI 1.06 QXYJCZRRLLQGCR-UHFFFAOYSA-N +2MO SMILES_CANONICAL CACTVS 3.385 O=[Mo]=O +2MO SMILES CACTVS 3.385 O=[Mo]=O +2MO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O=[Mo]=O +2MO SMILES "OpenEye OEToolkits" 2.0.7 O=[Mo]=O + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +2MO "SYSTEMATIC NAME" ACDLabs 10.04 dioxomolybdenum +2MO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 bis(oxidanylidene)molybdenum + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +2MO 'Create component' 1999-07-08 EBI +2MO 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +2MO MO Mo 4.299 0.000 1 +2MO OT1 O 5.598 0.750 2 +2MO OT2 O 3.000 -0.750 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +2MO MO OT1 DOUBLE NONE 1 +2MO MO OT2 DOUBLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id 2MO +_pdbe_chem_comp_rdkit_properties.exactmw 129.895 +_pdbe_chem_comp_rdkit_properties.amw 127.938 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 25.985 +_pdbe_chem_comp_rdkit_properties.tpsa 34.140 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.240 +_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 +_pdbe_chem_comp_rdkit_properties.chi0v 3.232 +_pdbe_chem_comp_rdkit_properties.chi1v 1.972 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.225 +_pdbe_chem_comp_rdkit_properties.chi1n 0.333 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.288 +_pdbe_chem_comp_rdkit_properties.kappa1 3.288 +_pdbe_chem_comp_rdkit_properties.kappa2 2.288 +_pdbe_chem_comp_rdkit_properties.kappa3 2.288 +_pdbe_chem_comp_rdkit_properties.Phi 2.508 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +2MO UniChem PDBe 2MO +2MO UniChem eMolecules 490547 +2MO UniChem SureChEMBL SCHEMBL129727 +2MO UniChem PubChem 29320 +2MO UniChem ACTor 12058-08-1 +2MO UniChem ACTor 18868-43-4 +2MO UniChem Nikkaji J96.263E +2MO UniChem 'EPA CompTox Dashboard' DTXSID10879986 +2MO UniChem ChemicalBook CB3140754 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +2MO MO -0.370 1.164 -0.000 ETKDGv3 1 +2MO OT1 1.740 -0.374 0.000 ETKDGv3 2 +2MO OT2 -1.370 -0.790 -0.000 ETKDGv3 3 loop_ _chem_comp_angle.comp_id @@ -52,19 +211,11 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2MO OT2 MO OT1 120.000 3.000 +2MO OT2 MO OT1 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -2MO chir_01 MO . . OT2 cross3 OT1 . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +2MO servalcat 0.4.62 'optimization tool' diff --git a/3/31Q.cif b/3/31Q.cif index 0c919143f4..387fc76bc0 100644 --- a/3/31Q.cif +++ b/3/31Q.cif @@ -7,85 +7,116 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -31Q 31Q "(4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury" NON-POLYMER 28 17 . +31Q 31Q (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury NON-POLYMER 26 16 . data_comp_31Q + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -31Q O01 O O 0 -5.745 -1.739 1.599 -31Q C02 C C 0 -5.450 -0.841 0.820 -31Q O03 O OH1 0 -6.370 -0.063 0.296 -31Q C04 C CR6 0 -4.013 -0.624 0.459 -31Q C05 C CR16 0 -3.052 -1.472 1.003 -31Q C06 C CR16 0 -1.714 -1.316 0.703 -31Q C07 C CR6 0 -1.343 -0.293 -0.147 -31Q HG HG HG 0 0.688 -0.159 -0.526 -31Q SG S S2 0 2.921 -0.461 -0.600 -31Q CB C CH2 0 3.467 1.239 -0.889 -31Q CA C CH1 0 3.419 2.101 0.369 -31Q N N NT3 1 2.109 2.799 0.505 -31Q C C C 0 4.558 3.130 0.379 -31Q O O O 0 4.483 4.075 -0.438 -31Q C15 C CR16 0 -2.267 0.571 -0.709 -31Q C16 C CR16 0 -3.603 0.398 -0.397 -31Q OXT O OC -1 5.482 2.948 1.203 -31Q H1 H H 0 -6.053 0.543 -0.252 -31Q H4 H H 0 -3.314 -2.167 1.583 -31Q H3 H H 0 -1.071 -1.895 1.074 -31Q HB1 H H 0 2.898 1.647 -1.574 -31Q HB2 H H 0 4.385 1.227 -1.231 -31Q HA H H 0 3.528 1.511 1.154 -31Q H2 H H 0 2.130 3.350 1.219 -31Q H H H 0 1.447 2.197 0.620 -31Q H5 H H 0 1.941 3.288 -0.234 -31Q H11 H H 0 -1.997 1.262 -1.288 -31Q H12 H H 0 -4.239 0.981 -0.772 +31Q HG HG HG HG 2.00 7.981 58.804 30.200 +31Q O01 O01 O O 0 8.668 64.356 34.597 +31Q C02 C02 C C 0 7.845 64.164 33.664 +31Q O03 O03 O OC -1 6.965 65.017 33.375 +31Q C04 C04 C CR6 0 7.916 62.867 32.864 +31Q C05 C05 C CR16 0 8.877 61.903 33.161 +31Q C06 C06 C CR16 0 8.937 60.730 32.434 +31Q C07 C07 C CR6 -1 8.041 60.500 31.400 +31Q SG SG S S1 -1 7.675 57.090 28.621 +31Q CB CB C CH2 0 8.613 55.579 28.924 +31Q CA CA C CH1 0 8.301 54.522 27.862 +31Q N N N NT3 1 6.876 54.090 27.933 +31Q C C C C 0 9.228 53.298 27.986 +31Q O O O O 0 10.160 53.204 27.156 +31Q C15 C15 C CR16 0 7.086 61.456 31.101 +31Q C16 C16 C CR16 0 7.020 62.630 31.824 +31Q OXT OXT O OC -1 8.988 52.480 28.906 +31Q H4 H4 H H 0 9.487 62.052 33.862 +31Q H3 H3 H H 0 9.594 60.089 32.650 +31Q HB1 HB1 H H 0 8.383 55.234 29.804 +31Q HB2 HB2 H H 0 9.563 55.787 28.905 +31Q HA HA H H 0 8.449 54.940 26.975 +31Q H2 H2 H H 0 6.711 53.486 27.284 +31Q H H H H 0 6.325 54.795 27.812 +31Q H5 H5 H H 0 6.702 53.706 28.731 +31Q H11 H11 H H 0 6.471 61.314 30.401 +31Q H12 H12 H H 0 6.367 63.274 31.614 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +31Q O01 O(CC[6a]O) +31Q C02 C(C[6a]C[6a]2)(O)2 +31Q O03 O(CC[6a]O) +31Q C04 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|H<1>} +31Q C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +31Q C06 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +31Q C07 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +31Q SG S(CCHH) +31Q CB C(CCHN)(H)2(S) +31Q CA C(CHHS)(NH3)(COO)(H) +31Q N N(CCCH)(H)3 +31Q C C(CCHN)(O)2 +31Q O O(CCO) +31Q C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +31Q C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +31Q OXT O(CCO) +31Q H4 H(C[6a]C[6a]2) +31Q H3 H(C[6a]C[6a]2) +31Q HB1 H(CCHS) +31Q HB2 H(CCHS) +31Q HA H(CCCN) +31Q H2 H(NCHH) +31Q H H(NCHH) +31Q H5 H(NCHH) +31Q H11 H(C[6a]C[6a]2) +31Q H12 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -31Q O01 C02 DOUBLE n 1.223 0.0197 1.223 0.0197 -31Q C02 O03 SINGLE n 1.307 0.0187 1.307 0.0187 -31Q C02 C04 SINGLE n 1.485 0.0154 1.485 0.0154 -31Q C04 C05 DOUBLE y 1.390 0.0100 1.390 0.0100 -31Q C04 C16 SINGLE y 1.390 0.0100 1.390 0.0100 -31Q C05 C06 SINGLE y 1.381 0.0100 1.381 0.0100 -31Q C06 C07 DOUBLE y 1.383 0.0121 1.383 0.0121 -31Q C07 HG SINGLE n 2.074 0.0172 2.074 0.0172 -31Q C07 C15 SINGLE y 1.383 0.0121 1.383 0.0121 -31Q SG CB SINGLE n 1.810 0.0126 1.810 0.0126 -31Q CB CA SINGLE n 1.521 0.0152 1.521 0.0152 -31Q CA N SINGLE n 1.489 0.0100 1.489 0.0100 -31Q CA C SINGLE n 1.534 0.0100 1.534 0.0100 +31Q C07 HG SING n 2.08 0.03 2.08 0.03 +31Q HG SG SING n 2.35 0.01 2.35 0.01 +31Q O01 C02 DOUBLE n 1.255 0.0175 1.255 0.0175 +31Q C02 O03 SINGLE n 1.255 0.0175 1.255 0.0175 +31Q C02 C04 SINGLE n 1.508 0.0147 1.508 0.0147 +31Q C04 C05 DOUBLE y 1.388 0.0111 1.388 0.0111 +31Q C04 C16 SINGLE y 1.388 0.0111 1.388 0.0111 +31Q C05 C06 SINGLE y 1.381 0.0106 1.381 0.0106 +31Q C06 C07 DOUBLE y 1.391 0.0200 1.391 0.0200 +31Q C07 C15 SINGLE y 1.391 0.0200 1.391 0.0200 +31Q SG CB SINGLE n 1.804 0.0166 1.804 0.0166 +31Q CB CA SINGLE n 1.520 0.0170 1.520 0.0170 +31Q CA N SINGLE n 1.487 0.0100 1.487 0.0100 +31Q CA C SINGLE n 1.538 0.0113 1.538 0.0113 31Q C O DOUBLE n 1.251 0.0183 1.251 0.0183 -31Q C15 C16 DOUBLE y 1.381 0.0100 1.381 0.0100 -31Q HG SG SINGLE n 2.508 0.1490 2.508 0.1490 +31Q C15 C16 DOUBLE y 1.381 0.0106 1.381 0.0106 31Q C OXT SINGLE n 1.251 0.0183 1.251 0.0183 -31Q O03 H1 SINGLE n 0.966 0.0059 0.881 0.0200 -31Q C05 H4 SINGLE n 1.082 0.0130 0.942 0.0169 -31Q C06 H3 SINGLE n 1.082 0.0130 0.941 0.0175 -31Q CB HB1 SINGLE n 1.089 0.0100 0.980 0.0171 -31Q CB HB2 SINGLE n 1.089 0.0100 0.980 0.0171 -31Q CA HA SINGLE n 1.089 0.0100 0.988 0.0200 -31Q N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -31Q N H SINGLE n 1.036 0.0160 0.902 0.0102 -31Q N H5 SINGLE n 1.036 0.0160 0.902 0.0102 -31Q C15 H11 SINGLE n 1.082 0.0130 0.941 0.0175 -31Q C16 H12 SINGLE n 1.082 0.0130 0.942 0.0169 +31Q C05 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +31Q C06 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +31Q CB HB1 SINGLE n 1.092 0.0100 0.973 0.0153 +31Q CB HB2 SINGLE n 1.092 0.0100 0.973 0.0153 +31Q CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +31Q N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +31Q N H SINGLE n 1.018 0.0520 0.902 0.0102 +31Q N H5 SINGLE n 1.018 0.0520 0.902 0.0102 +31Q C15 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +31Q C16 H12 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -94,51 +125,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -31Q O01 C02 O03 123.318 1.92 -31Q O01 C02 C04 122.002 3.00 -31Q O03 C02 C04 114.680 2.98 -31Q C02 O03 H1 110.306 3.00 -31Q C02 C04 C05 120.389 2.32 -31Q C02 C04 C16 120.389 2.32 -31Q C05 C04 C16 119.223 1.50 -31Q C04 C05 C06 120.763 1.50 -31Q C04 C05 H4 119.848 1.50 -31Q C06 C05 H4 119.389 1.50 -31Q C05 C06 C07 118.519 1.50 -31Q C05 C06 H3 120.484 1.50 -31Q C07 C06 H3 120.998 1.50 -31Q C06 C07 HG 118.894 3.00 -31Q C06 C07 C15 122.213 1.50 -31Q HG C07 C15 118.894 3.00 -31Q C07 HG SG 180.000 5.00 -31Q CB SG HG 99.000 3.00 -31Q SG CB CA 111.263 3.00 -31Q SG CB HB1 109.266 1.50 -31Q SG CB HB2 109.266 1.50 -31Q CA CB HB1 108.858 1.50 -31Q CA CB HB2 108.858 1.50 -31Q HB1 CB HB2 107.951 2.75 -31Q CB CA N 110.808 1.50 -31Q CB CA C 111.336 3.00 -31Q CB CA HA 108.418 1.85 -31Q N CA C 109.504 1.50 -31Q N CA HA 107.886 1.50 -31Q C CA HA 108.362 1.50 -31Q CA N H2 109.684 2.12 -31Q CA N H 109.684 2.12 -31Q CA N H5 109.684 2.12 -31Q H2 N H 109.032 3.00 -31Q H2 N H5 109.032 3.00 -31Q H N H5 109.032 3.00 -31Q CA C O 117.126 1.50 -31Q CA C OXT 117.126 1.50 -31Q O C OXT 125.747 1.50 -31Q C07 C15 C16 118.519 1.50 -31Q C07 C15 H11 120.998 1.50 -31Q C16 C15 H11 120.484 1.50 -31Q C04 C16 C15 120.763 1.50 -31Q C04 C16 H12 119.848 1.50 -31Q C15 C16 H12 119.389 1.50 +31Q HG C07 C06 119.8730 5.0 +31Q HG C07 C15 119.8730 5.0 +31Q HG SG CB 109.47 5.0 +31Q O01 C02 O03 124.364 2.43 +31Q O01 C02 C04 117.818 1.93 +31Q O03 C02 C04 117.818 1.93 +31Q C02 C04 C05 120.239 1.50 +31Q C02 C04 C16 120.239 1.50 +31Q C05 C04 C16 119.522 1.50 +31Q C04 C05 C06 119.857 1.50 +31Q C04 C05 H4 119.694 1.50 +31Q C06 C05 H4 120.449 1.50 +31Q C05 C06 C07 120.254 1.50 +31Q C05 C06 H3 119.175 1.50 +31Q C07 C06 H3 120.571 1.50 +31Q C06 C07 C15 120.254 3.00 +31Q SG CB CA 111.526 2.43 +31Q SG CB HB1 109.084 1.50 +31Q SG CB HB2 109.084 1.50 +31Q CA CB HB1 109.578 1.50 +31Q CA CB HB2 109.578 1.50 +31Q HB1 CB HB2 109.163 3.00 +31Q CB CA N 109.967 1.50 +31Q CB CA C 111.071 3.00 +31Q CB CA HA 107.420 2.44 +31Q N CA C 109.504 1.50 +31Q N CA HA 107.886 1.50 +31Q C CA HA 108.362 1.50 +31Q CA N H2 109.684 2.12 +31Q CA N H 109.684 2.12 +31Q CA N H5 109.684 2.12 +31Q H2 N H 109.032 3.00 +31Q H2 N H5 109.032 3.00 +31Q H N H5 109.032 3.00 +31Q CA C O 117.126 1.50 +31Q CA C OXT 117.126 1.50 +31Q O C OXT 125.747 1.50 +31Q C07 C15 C16 120.254 1.50 +31Q C07 C15 H11 120.571 1.50 +31Q C16 C15 H11 119.175 1.50 +31Q C04 C16 C15 119.857 1.50 +31Q C04 C16 H12 119.694 1.50 +31Q C15 C16 H12 120.449 1.50 +31Q SG HG C07 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -150,20 +180,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -31Q chi1 N CA CB SG -60.000 10.0 3 -31Q sp2_sp2_3 O03 C02 C04 C05 180.000 5.0 2 -31Q sp2_sp2_1 O01 C02 O03 H1 180.000 5.0 2 -31Q const_sp2_sp2_1 C16 C04 C05 C06 0.000 0.0 2 -31Q const_21 C05 C04 C16 C15 0.000 0.0 2 -31Q const_sp2_sp2_5 C04 C05 C06 C07 0.000 0.0 2 -31Q const_sp2_sp2_9 C05 C06 C07 C15 0.000 0.0 2 -31Q const_13 C06 C07 C15 C16 0.000 0.0 2 -31Q sp2_sp2_7 C06 C07 HG SG 180.000 5.0 2 -31Q const_17 C07 C15 C16 C04 0.000 0.0 2 -31Q sp3_sp3_13 CB CA N H2 180.000 10.0 3 -31Q sp3_sp3_1 CA CB SG HG 180.000 10.0 3 -31Q sp2_sp3_1 O C CA CB 0.000 10.0 6 -31Q sp3_sp3_22 CB SG HG C07 90.000 5.0 3 +31Q chi1 N CA CB SG -60.000 10.0 3 +31Q sp2_sp2_1 O01 C02 C04 C05 180.000 5.0 2 +31Q const_0 C16 C04 C05 C06 0.000 0.0 1 +31Q const_1 C05 C04 C16 C15 0.000 0.0 1 +31Q const_2 C04 C05 C06 C07 0.000 0.0 1 +31Q const_3 C05 C06 C07 C15 0.000 0.0 1 +31Q const_4 C06 C07 C15 C16 0.000 0.0 1 +31Q const_5 C07 C15 C16 C04 0.000 0.0 1 +31Q sp3_sp3_1 CB CA N H2 180.000 10.0 3 +31Q sp2_sp3_1 O C CA CB 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -180,6 +206,7 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +31Q plan-1 HG 0.020 31Q plan-1 C02 0.020 31Q plan-1 C04 0.020 31Q plan-1 C05 0.020 @@ -191,7 +218,6 @@ _chem_comp_plane_atom.dist_esd 31Q plan-1 H12 0.020 31Q plan-1 H3 0.020 31Q plan-1 H4 0.020 -31Q plan-1 HG 0.020 31Q plan-2 C02 0.020 31Q plan-2 C04 0.020 31Q plan-2 O01 0.020 @@ -202,29 +228,27 @@ _chem_comp_plane_atom.dist_esd 31Q plan-3 OXT 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -31Q SMILES ACDLabs 12.01 "O=C(O)C(N)CS[Hg]c1ccc(C(=O)O)cc1" -31Q InChI InChI 1.03 "InChI=1S/C7H5O2.C3H7NO2S.Hg/c8-7(9)6-4-2-1-3-5-6;4-2(1-7)3(5)6;/h2-5H,(H,8,9);2,7H,1,4H2,(H,5,6);/q;;+1/p-1/t;2-;/m.0./s1" -31Q InChIKey InChI 1.03 YZXURPRJXJLGTJ-TYOUJGAFSA-M -31Q SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O" -31Q SMILES CACTVS 3.385 "N[CH](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O" -31Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)[Hg]SC[C@@H](C(=O)O)N" -31Q SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)[Hg]SCC(C(=O)O)N" +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +31Q ring-1 C04 YES +31Q ring-1 C05 YES +31Q ring-1 C06 YES +31Q ring-1 C07 YES +31Q ring-1 C15 YES +31Q ring-1 C16 YES loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -31Q acedrg 271 "dictionary generator" -31Q acedrg_database 12 "data source" -31Q rdkit 2019.09.1 "Chemoinformatics tool" -31Q refmac5 5.8.0405 "optimization tool" -31Q servalcat 0.3.9 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +31Q acedrg 292 'dictionary generator' +31Q 'acedrg_database' 12 'data source' +31Q rdkit 2019.09.1 'Chemoinformatics tool' +31Q servalcat 0.4.69 'optimization tool' +31Q metalCoord 0.1.19 'metal coordination analysis' loop_ _chem_comp_alias.comp_id diff --git a/3/35N.cif b/3/35N.cif new file mode 100644 index 0000000000..5e310c7c1c --- /dev/null +++ b/3/35N.cif @@ -0,0 +1,346 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +35N 35N "Copper(II) tetrapyrrole " NON-POLYMER 36 20 . + +data_comp_35N + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +35N CU CU CU CU 4.00 -2.703 87.030 -38.823 +35N NA NA N NRD5 -1 -3.182 85.396 -37.793 +35N C1A C1A C CR15 0 -3.583 85.365 -36.480 +35N C2A C2A C CR15 0 -3.777 84.080 -36.117 +35N C3A C3A C CR15 0 -3.488 83.277 -37.237 +35N C4A C4A C CR15 0 -3.129 84.100 -38.244 +35N NB NB N NRD5 -1 -3.820 86.399 -40.345 +35N C1B C1B C CR15 0 -5.157 86.097 -40.249 +35N C2B C2B C CR15 0 -5.591 85.672 -41.454 +35N C3B C3B C CR15 0 -4.494 85.708 -42.335 +35N C4B C4B C CR15 0 -3.428 86.153 -41.637 +35N NC NC N NRD5 -1 -2.253 88.681 -39.839 +35N C1C C1C C CR15 0 -3.070 89.559 -40.509 +35N C2C C2C C CR15 0 -2.301 90.475 -41.133 +35N C3C C3C C CR15 0 -0.957 90.164 -40.847 +35N C4C C4C C CR15 0 -0.955 89.069 -40.058 +35N ND ND N NRD5 -1 -1.557 87.644 -37.317 +35N C1D C1D C CR15 0 -1.721 88.812 -36.614 +35N C2D C2D C CR15 0 -0.793 88.861 -35.635 +35N C3D C3D C CR15 0 -0.021 87.687 -35.725 +35N C4D C4D C CR15 0 -0.504 86.963 -36.756 +35N HAN HAN H H 0 -3.701 86.121 -35.928 +35N H1 H1 H H 0 -4.054 83.766 -35.272 +35N H2 H2 H H 0 -3.541 82.336 -37.266 +35N HBN HBN H H 0 -2.882 83.835 -39.115 +35N H3 H3 H H 0 -5.679 86.176 -39.468 +35N H4 H4 H H 0 -6.466 85.399 -41.676 +35N H5 H5 H H 0 -4.513 85.462 -43.246 +35N H6 H6 H H 0 -2.557 86.277 -41.976 +35N HCN HCN H H 0 -4.012 89.522 -40.526 +35N H7 H7 H H 0 -2.596 91.195 -41.666 +35N H8 H8 H H 0 -0.205 90.642 -41.156 +35N HDN HDN H H 0 -0.191 88.638 -39.712 +35N H9 H9 H H 0 -2.375 89.467 -36.790 +35N H10 H10 H H 0 -0.674 89.549 -35.001 +35N H11 H11 H H 0 0.701 87.460 -35.162 +35N H12 H12 H H 0 -0.178 86.128 -37.048 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +35N NA N[5a](C[5a]C[5a]H)2{2|H<1>} +35N C1A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C4A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N NB N[5a](C[5a]C[5a]H)2{2|H<1>} +35N C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C4B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N NC N[5a](C[5a]C[5a]H)2{2|H<1>} +35N C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N ND N[5a](C[5a]C[5a]H)2{2|H<1>} +35N C1D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +35N C4D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +35N HAN H(C[5a]C[5a]N[5a]) +35N H1 H(C[5a]C[5a]2) +35N H2 H(C[5a]C[5a]2) +35N HBN H(C[5a]C[5a]N[5a]) +35N H3 H(C[5a]C[5a]N[5a]) +35N H4 H(C[5a]C[5a]2) +35N H5 H(C[5a]C[5a]2) +35N H6 H(C[5a]C[5a]N[5a]) +35N HCN H(C[5a]C[5a]N[5a]) +35N H7 H(C[5a]C[5a]2) +35N H8 H(C[5a]C[5a]2) +35N HDN H(C[5a]C[5a]N[5a]) +35N H9 H(C[5a]C[5a]N[5a]) +35N H10 H(C[5a]C[5a]2) +35N H11 H(C[5a]C[5a]2) +35N H12 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +35N CU NA SING n 1.99 0.05 1.99 0.05 +35N CU NB SING n 1.99 0.05 1.99 0.05 +35N CU NC SING n 1.99 0.05 1.99 0.05 +35N CU ND SING n 1.99 0.05 1.99 0.05 +35N NA C1A SINGLE y 1.369 0.0200 1.369 0.0200 +35N NA C4A SINGLE y 1.369 0.0200 1.369 0.0200 +35N C1A C2A DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C2A C3A SINGLE y 1.412 0.0169 1.412 0.0169 +35N C3A C4A DOUBLE y 1.351 0.0200 1.351 0.0200 +35N NB C1B SINGLE y 1.369 0.0200 1.369 0.0200 +35N NB C4B SINGLE y 1.369 0.0200 1.369 0.0200 +35N C1B C2B DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C2B C3B SINGLE y 1.412 0.0169 1.412 0.0169 +35N C3B C4B DOUBLE y 1.351 0.0200 1.351 0.0200 +35N NC C1C SINGLE y 1.369 0.0200 1.369 0.0200 +35N NC C4C SINGLE y 1.369 0.0200 1.369 0.0200 +35N C1C C2C DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C2C C3C SINGLE y 1.412 0.0169 1.412 0.0169 +35N C3C C4C DOUBLE y 1.351 0.0200 1.351 0.0200 +35N ND C1D SINGLE y 1.369 0.0200 1.369 0.0200 +35N ND C4D SINGLE y 1.369 0.0200 1.369 0.0200 +35N C1D C2D DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C2D C3D SINGLE y 1.412 0.0169 1.412 0.0169 +35N C3D C4D DOUBLE y 1.351 0.0200 1.351 0.0200 +35N C1A HAN SINGLE n 1.085 0.0150 0.943 0.0200 +35N C2A H1 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C3A H2 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C4A HBN SINGLE n 1.085 0.0150 0.943 0.0200 +35N C1B H3 SINGLE n 1.085 0.0150 0.943 0.0200 +35N C2B H4 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C3B H5 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C4B H6 SINGLE n 1.085 0.0150 0.943 0.0200 +35N C1C HCN SINGLE n 1.085 0.0150 0.943 0.0200 +35N C2C H7 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C3C H8 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C4C HDN SINGLE n 1.085 0.0150 0.943 0.0200 +35N C1D H9 SINGLE n 1.085 0.0150 0.943 0.0200 +35N C2D H10 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C3D H11 SINGLE n 1.085 0.0150 0.943 0.0142 +35N C4D H12 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +35N C1A NA C4A 106.019 3.00 +35N NA C1A C2A 108.683 3.00 +35N NA C1A HAN 125.344 3.00 +35N C2A C1A HAN 125.973 3.00 +35N C1A C2A C3A 108.308 3.00 +35N C1A C2A H1 126.514 1.50 +35N C3A C2A H1 125.178 1.50 +35N C2A C3A C4A 108.308 3.00 +35N C2A C3A H2 125.178 1.50 +35N C4A C3A H2 126.514 1.50 +35N NA C4A C3A 108.683 3.00 +35N NA C4A HBN 125.344 3.00 +35N C3A C4A HBN 125.973 3.00 +35N C1B NB C4B 106.019 3.00 +35N NB C1B C2B 108.683 3.00 +35N NB C1B H3 125.344 3.00 +35N C2B C1B H3 125.973 3.00 +35N C1B C2B C3B 108.308 3.00 +35N C1B C2B H4 126.514 1.50 +35N C3B C2B H4 125.178 1.50 +35N C2B C3B C4B 108.308 3.00 +35N C2B C3B H5 125.178 1.50 +35N C4B C3B H5 126.514 1.50 +35N NB C4B C3B 108.683 3.00 +35N NB C4B H6 125.344 3.00 +35N C3B C4B H6 125.973 3.00 +35N C1C NC C4C 106.019 3.00 +35N NC C1C C2C 108.683 3.00 +35N NC C1C HCN 125.344 3.00 +35N C2C C1C HCN 125.973 3.00 +35N C1C C2C C3C 108.308 3.00 +35N C1C C2C H7 126.514 1.50 +35N C3C C2C H7 125.178 1.50 +35N C2C C3C C4C 108.308 3.00 +35N C2C C3C H8 125.178 1.50 +35N C4C C3C H8 126.514 1.50 +35N NC C4C C3C 108.683 3.00 +35N NC C4C HDN 125.344 3.00 +35N C3C C4C HDN 125.973 3.00 +35N C1D ND C4D 106.019 3.00 +35N ND C1D C2D 108.683 3.00 +35N ND C1D H9 125.344 3.00 +35N C2D C1D H9 125.973 3.00 +35N C1D C2D C3D 108.308 3.00 +35N C1D C2D H10 126.514 1.50 +35N C3D C2D H10 125.178 1.50 +35N C2D C3D C4D 108.308 3.00 +35N C2D C3D H11 125.178 1.50 +35N C4D C3D H11 126.514 1.50 +35N ND C4D C3D 108.683 3.00 +35N ND C4D H12 125.344 3.00 +35N C3D C4D H12 125.973 3.00 +35N NA CU NB 90.099 5.842 +35N NA CU NC 180.0 9.611 +35N NA CU ND 90.099 5.842 +35N NB CU NC 90.099 5.842 +35N NB CU ND 180.0 9.611 +35N NC CU ND 90.099 5.842 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +35N const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +35N const_57 C3A C4A NA C1A 0.000 0.0 1 +35N const_29 C2C C1C NC C4C 0.000 0.0 1 +35N const_61 C3C C4C NC C1C 0.000 0.0 1 +35N const_31 NC C1C C2C C3C 0.000 0.0 1 +35N const_34 HCN C1C C2C H7 0.000 0.0 1 +35N const_35 C1C C2C C3C C4C 0.000 0.0 1 +35N const_38 H7 C2C C3C H8 0.000 0.0 1 +35N const_39 C2C C3C C4C NC 0.000 0.0 1 +35N const_42 H8 C3C C4C HDN 0.000 0.0 1 +35N const_43 C2D C1D ND C4D 0.000 0.0 1 +35N const_63 C3D C4D ND C1D 0.000 0.0 1 +35N const_45 ND C1D C2D C3D 0.000 0.0 1 +35N const_48 H9 C1D C2D H10 0.000 0.0 1 +35N const_49 C1D C2D C3D C4D 0.000 0.0 1 +35N const_52 H10 C2D C3D H11 0.000 0.0 1 +35N const_53 C2D C3D C4D ND 0.000 0.0 1 +35N const_56 H11 C3D C4D H12 0.000 0.0 1 +35N const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +35N const_sp2_sp2_6 HAN C1A C2A H1 0.000 0.0 1 +35N const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +35N const_10 H1 C2A C3A H2 0.000 0.0 1 +35N const_11 C2A C3A C4A NA 0.000 0.0 1 +35N const_14 H2 C3A C4A HBN 0.000 0.0 1 +35N const_15 C2B C1B NB C4B 0.000 0.0 1 +35N const_59 C3B C4B NB C1B 0.000 0.0 1 +35N const_17 NB C1B C2B C3B 0.000 0.0 1 +35N const_20 H3 C1B C2B H4 0.000 0.0 1 +35N const_21 C1B C2B C3B C4B 0.000 0.0 1 +35N const_24 H4 C2B C3B H5 0.000 0.0 1 +35N const_25 C2B C3B C4B NB 0.000 0.0 1 +35N const_28 H5 C3B C4B H6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +35N plan-1 C1A 0.020 +35N plan-1 C2A 0.020 +35N plan-1 C3A 0.020 +35N plan-1 C4A 0.020 +35N plan-1 H1 0.020 +35N plan-1 H2 0.020 +35N plan-1 HAN 0.020 +35N plan-1 HBN 0.020 +35N plan-1 NA 0.020 +35N plan-2 C1C 0.020 +35N plan-2 C2C 0.020 +35N plan-2 C3C 0.020 +35N plan-2 C4C 0.020 +35N plan-2 H7 0.020 +35N plan-2 H8 0.020 +35N plan-2 HCN 0.020 +35N plan-2 HDN 0.020 +35N plan-2 NC 0.020 +35N plan-3 C1D 0.020 +35N plan-3 C2D 0.020 +35N plan-3 C3D 0.020 +35N plan-3 C4D 0.020 +35N plan-3 H10 0.020 +35N plan-3 H11 0.020 +35N plan-3 H12 0.020 +35N plan-3 H9 0.020 +35N plan-3 ND 0.020 +35N plan-4 C1B 0.020 +35N plan-4 C2B 0.020 +35N plan-4 C3B 0.020 +35N plan-4 C4B 0.020 +35N plan-4 H3 0.020 +35N plan-4 H4 0.020 +35N plan-4 H5 0.020 +35N plan-4 H6 0.020 +35N plan-4 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +35N ring-1 NA YES +35N ring-1 C1A YES +35N ring-1 C2A YES +35N ring-1 C3A YES +35N ring-1 C4A YES +35N ring-2 NC YES +35N ring-2 C1C YES +35N ring-2 C2C YES +35N ring-2 C3C YES +35N ring-2 C4C YES +35N ring-3 ND YES +35N ring-3 C1D YES +35N ring-3 C2D YES +35N ring-3 C3D YES +35N ring-3 C4D YES +35N ring-4 NB YES +35N ring-4 C1B YES +35N ring-4 C2B YES +35N ring-4 C3B YES +35N ring-4 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +35N acedrg 289 "dictionary generator" +35N acedrg_database 12 "data source" +35N rdkit 2019.09.1 "Chemoinformatics tool" +35N servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +35N servalcat 0.4.62 'optimization tool' diff --git a/3/3CG.cif b/3/3CG.cif new file mode 100644 index 0000000000..5dcde70bee --- /dev/null +++ b/3/3CG.cif @@ -0,0 +1,247 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3CG 3CG "(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid" NON-POLYMER 23 14 . + +data_comp_3CG + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3CG SB SB SB SB 5.00 -23.777 37.166 4.297 +3CG C3 C3 C CR16 0 -24.030 34.684 3.601 +3CG C2 C2 C CR6 0 -24.764 34.374 2.432 +3CG C7 C7 C CR16 0 -24.232 34.836 1.200 +3CG C6 C6 C CR16 0 -23.015 35.546 1.155 +3CG C4 C4 C CSP -1 -22.849 35.441 3.536 +3CG C14 C14 C C1 0 -27.077 33.568 1.767 +3CG C1 C1 C C1 0 -26.042 33.629 2.598 +3CG C5 C5 C CR16 0 -22.338 35.842 2.321 +3CG O9 O9 O O -2 -25.296 37.616 3.196 +3CG O10 O10 O O -1 -24.383 36.833 6.100 +3CG O11 O11 O O -1 -22.533 38.643 4.298 +3CG C15 C15 C C 0 -27.617 34.711 0.986 +3CG O16 O16 O O 0 -28.540 34.518 0.205 +3CG O17 O17 O OH1 0 -27.158 35.916 1.233 +3CG H1 H1 H H 0 -24.355 34.387 4.438 +3CG H2 H2 H H 0 -24.706 34.657 0.380 +3CG H3 H3 H H 0 -22.666 35.824 0.329 +3CG H4 H4 H H 0 -27.583 32.771 1.752 +3CG H6 H6 H H 0 -26.112 33.099 3.372 +3CG H8 H8 H H 0 -21.527 36.321 2.281 +3CG H7 H7 H H 0 -25.249 36.849 6.121 +3CG H5 H5 H H 0 -22.969 39.391 4.298 +3CG H12 H12 H H 0 -27.532 36.535 0.725 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3CG C3 C[6](C[6]C[6]C)(C[6]C[6])(H){1|C<3>,2|H<1>} +3CG C2 C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>} +3CG C7 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<2>,2|H<1>} +3CG C6 C[6](C[6]C[6]H)2(H){2|C<3>} +3CG C4 C[6](C[6]C[6]H)2{1|H<1>,2|C<3>} +3CG C14 C(CC[6]H)(COO)(H) +3CG C1 C(C[6]C[6]2)(CCH)(H) +3CG C5 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +3CG O9 O +3CG O10 O(H) +3CG O11 O(H) +3CG C15 C(CCH)(OH)(O) +3CG O16 O(CCO) +3CG O17 O(CCO)(H) +3CG H1 H(C[6]C[6]2) +3CG H2 H(C[6]C[6]2) +3CG H3 H(C[6]C[6]2) +3CG H4 H(CCC) +3CG H6 H(CC[6]C) +3CG H8 H(C[6]C[6]2) +3CG H7 H(O) +3CG H5 H(O) +3CG H12 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3CG C4 SB SING n 2.1 0.02 2.1 0.02 +3CG SB O9 DOUB n 1.93 0.02 1.93 0.02 +3CG SB O10 SING n 1.93 0.02 1.93 0.02 +3CG SB O11 SING n 1.93 0.02 1.93 0.02 +3CG C3 C2 DOUBLE n 1.387 0.0200 1.387 0.0200 +3CG C3 C4 SINGLE n 1.391 0.0181 1.391 0.0181 +3CG C2 C7 SINGLE n 1.384 0.0200 1.384 0.0200 +3CG C2 C1 SINGLE n 1.459 0.0200 1.459 0.0200 +3CG C7 C6 DOUBLE n 1.391 0.0200 1.391 0.0200 +3CG C6 C5 SINGLE n 1.369 0.0174 1.369 0.0174 +3CG C4 C5 DOUBLE n 1.362 0.0200 1.362 0.0200 +3CG C14 C1 DOUBLE n 1.322 0.0100 1.322 0.0100 +3CG C14 C15 SINGLE n 1.481 0.0100 1.481 0.0100 +3CG C15 O16 DOUBLE n 1.222 0.0149 1.222 0.0149 +3CG C15 O17 SINGLE n 1.305 0.0165 1.305 0.0165 +3CG C3 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +3CG C7 H2 SINGLE n 1.085 0.0150 0.964 0.0200 +3CG C6 H3 SINGLE n 1.085 0.0150 0.939 0.0200 +3CG C14 H4 SINGLE n 1.085 0.0150 0.945 0.0200 +3CG C1 H6 SINGLE n 1.085 0.0150 0.940 0.0126 +3CG C5 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +3CG O10 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +3CG O11 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +3CG O17 H12 SINGLE n 0.966 0.0059 0.882 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3CG SB O10 H7 109.47 5.0 +3CG SB O11 H5 109.47 5.0 +3CG C2 C3 C4 120.636 2.79 +3CG C2 C3 H1 118.457 2.72 +3CG C4 C3 H1 120.908 3.00 +3CG C3 C2 C7 118.328 2.84 +3CG C3 C2 C1 120.453 3.00 +3CG C7 C2 C1 121.219 3.00 +3CG C2 C7 C6 120.251 1.50 +3CG C2 C7 H2 119.553 1.50 +3CG C6 C7 H2 120.196 3.00 +3CG C7 C6 C5 120.127 3.00 +3CG C7 C6 H3 119.975 3.00 +3CG C5 C6 H3 119.898 3.00 +3CG C3 C4 C5 120.543 3.00 +3CG C1 C14 C15 120.998 2.15 +3CG C1 C14 H4 119.597 1.50 +3CG C15 C14 H4 119.405 1.81 +3CG C2 C1 C14 125.784 1.50 +3CG C2 C1 H6 117.220 1.50 +3CG C14 C1 H6 116.996 1.50 +3CG C6 C5 C4 120.116 3.00 +3CG C6 C5 H8 119.608 3.00 +3CG C4 C5 H8 120.277 3.00 +3CG C14 C15 O16 123.498 3.00 +3CG C14 C15 O17 113.421 3.00 +3CG O16 C15 O17 123.082 2.18 +3CG C15 O17 H12 110.557 3.00 +3CG C4 SB O9 109.471 5.0 +3CG C4 SB O11 109.471 5.0 +3CG C4 SB O10 109.471 5.0 +3CG O9 SB O11 109.471 5.0 +3CG O9 SB O10 109.471 5.0 +3CG O11 SB O10 109.471 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +3CG sp2_sp2_1 C7 C2 C3 C4 0.000 5.0 1 +3CG sp2_sp2_4 C1 C2 C3 H1 0.000 5.0 1 +3CG other_tor_3 C5 C4 C3 C2 0.000 20.0 1 +3CG sp2_sp2_29 C14 C15 O17 H12 180.000 5.0 2 +3CG sp2_sp2_5 C3 C2 C7 C6 0.000 5.0 1 +3CG sp2_sp2_8 C1 C2 C7 H2 0.000 5.0 1 +3CG sp2_sp2_17 C14 C1 C2 C3 180.000 5.0 2 +3CG sp2_sp2_20 H6 C1 C2 C7 180.000 5.0 2 +3CG sp2_sp2_9 C5 C6 C7 C2 0.000 5.0 1 +3CG sp2_sp2_12 H3 C6 C7 H2 0.000 5.0 1 +3CG sp2_sp2_13 C4 C5 C6 C7 0.000 5.0 1 +3CG sp2_sp2_16 H8 C5 C6 H3 0.000 5.0 1 +3CG other_tor_1 C3 C4 C5 C6 0.000 20.0 1 +3CG sp2_sp2_25 C1 C14 C15 O17 180.000 5.0 2 +3CG sp2_sp2_28 H4 C14 C15 O16 180.000 5.0 2 +3CG sp2_sp2_21 C2 C1 C14 C15 180.000 5.0 2 +3CG sp2_sp2_24 H6 C1 C14 H4 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +3CG plan-1 C2 0.020 +3CG plan-1 C3 0.020 +3CG plan-1 C4 0.020 +3CG plan-1 H1 0.020 +3CG plan-2 C1 0.020 +3CG plan-2 C2 0.020 +3CG plan-2 C3 0.020 +3CG plan-2 C7 0.020 +3CG plan-3 C2 0.020 +3CG plan-3 C6 0.020 +3CG plan-3 C7 0.020 +3CG plan-3 H2 0.020 +3CG plan-4 C5 0.020 +3CG plan-4 C6 0.020 +3CG plan-4 C7 0.020 +3CG plan-4 H3 0.020 +3CG plan-5 C1 0.020 +3CG plan-5 C14 0.020 +3CG plan-5 C15 0.020 +3CG plan-5 H4 0.020 +3CG plan-6 C1 0.020 +3CG plan-6 C14 0.020 +3CG plan-6 C2 0.020 +3CG plan-6 H6 0.020 +3CG plan-7 C4 0.020 +3CG plan-7 C5 0.020 +3CG plan-7 C6 0.020 +3CG plan-7 H8 0.020 +3CG plan-8 C14 0.020 +3CG plan-8 C15 0.020 +3CG plan-8 O16 0.020 +3CG plan-8 O17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3CG ring-1 C3 NO +3CG ring-1 C2 NO +3CG ring-1 C7 NO +3CG ring-1 C6 NO +3CG ring-1 C4 NO +3CG ring-1 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3CG acedrg 289 "dictionary generator" +3CG acedrg_database 12 "data source" +3CG rdkit 2019.09.1 "Chemoinformatics tool" +3CG servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +3CG servalcat 0.4.62 'optimization tool' diff --git a/3/3G0.cif b/3/3G0.cif new file mode 100644 index 0000000000..c35bb7ac7f --- /dev/null +++ b/3/3G0.cif @@ -0,0 +1,99 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3G0 3G0 tetracyanoplatinate(II) NON-POLYMER 8 8 . + +data_comp_3G0 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3G0 PT PT PT PT 4.00 322.289 182.448 50.961 +3G0 C1 C1 C C -1 324.058 182.342 51.888 +3G0 N1 N1 N NSP 0 325.168 182.275 52.460 +3G0 C2 C2 C C -1 322.053 184.320 51.624 +3G0 N2 N2 N NSP 0 321.905 185.489 52.043 +3G0 C3 C3 C C -1 320.526 182.558 50.023 +3G0 N3 N3 N NSP 0 319.428 182.627 49.430 +3G0 C4 C4 C C -1 322.520 180.572 50.307 +3G0 N4 N4 N NSP 0 322.663 179.398 49.903 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3G0 C1 C(N) +3G0 N1 N(C) +3G0 C2 C(N) +3G0 N2 N(C) +3G0 C3 C(N) +3G0 N3 N(C) +3G0 C4 C(N) +3G0 N4 N(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3G0 C3 PT SING n 2.0 0.03 2.0 0.03 +3G0 PT C2 SING n 2.0 0.03 2.0 0.03 +3G0 PT C4 SING n 2.0 0.03 2.0 0.03 +3G0 PT C1 SING n 2.0 0.03 2.0 0.03 +3G0 C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 +3G0 C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +3G0 C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +3G0 C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3G0 PT C3 N3 180.00 5.0 +3G0 PT C2 N2 180.00 5.0 +3G0 PT C4 N4 180.00 5.0 +3G0 PT C1 N1 180.00 5.0 +3G0 C1 PT C2 89.996 3.171 +3G0 C1 PT C3 180.0 3.7 +3G0 C1 PT C4 89.996 3.171 +3G0 C2 PT C3 89.996 3.171 +3G0 C2 PT C4 180.0 3.7 +3G0 C3 PT C4 89.996 3.171 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3G0 acedrg 289 "dictionary generator" +3G0 acedrg_database 12 "data source" +3G0 rdkit 2019.09.1 "Chemoinformatics tool" +3G0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +3G0 servalcat 0.4.62 'optimization tool' diff --git a/3/3T3.cif b/3/3T3.cif new file mode 100644 index 0000000000..0d37089af0 --- /dev/null +++ b/3/3T3.cif @@ -0,0 +1,529 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3T3 3T3 . NON-POLYMER 58 36 . + +data_comp_3T3 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3T3 RU RU RU RU 3.00 81.917 1.400 6.679 +3T3 C6 C6 C CH2 0 82.284 4.008 8.504 +3T3 S8 S8 S SH1 0 85.679 3.503 5.189 +3T3 C21 C21 C CR56 0 81.019 0.373 4.245 +3T3 C22 C22 C CR56 0 79.347 1.834 4.440 +3T3 C23 C23 C CR16 0 78.454 2.806 4.868 +3T3 C25 C25 C CR6 0 77.253 2.533 2.788 +3T3 O1 O1 O O 0 79.195 -0.578 0.177 +3T3 O2 O2 O O 0 82.889 -3.136 0.876 +3T3 O3 O3 O OH1 0 76.226 2.852 1.936 +3T3 C5 C5 C CH2 0 81.702 -0.594 9.284 +3T3 C7 C7 C CH2 0 83.332 3.110 9.092 +3T3 C9 C9 C CH2 0 83.990 3.482 4.571 +3T3 S10 S10 S S2 0 80.605 0.028 7.975 +3T3 C11 C11 C CH2 0 79.863 2.537 9.021 +3T3 N12 N12 N NSP -2 83.124 2.652 5.415 +3T3 S13 S13 S S2 0 80.884 3.200 7.668 +3T3 S14 S14 S S2 0 83.448 1.431 8.393 +3T3 C15 C15 C CH2 0 79.439 1.108 8.860 +3T3 C16 C16 C CH2 0 82.822 0.315 9.692 +3T3 N18 N18 N NRD5 -1 80.477 1.311 5.087 +3T3 N19 N19 N NR15 0 80.997 -1.992 0.241 +3T3 N20 N20 N NRD6 0 82.851 -0.257 5.667 +3T3 C24 C24 C CR16 0 77.414 3.148 4.038 +3T3 C26 C26 C CR16 0 78.135 1.569 2.356 +3T3 C27 C27 C CR56 0 79.198 1.206 3.183 +3T3 C28 C28 C CR56 0 80.291 0.265 3.078 +3T3 C29 C29 C CR56 0 80.711 -0.653 2.103 +3T3 C30 C30 C CR5 0 80.170 -1.016 0.762 +3T3 C31 C31 C CR5 0 82.029 -2.305 1.110 +3T3 C32 C32 C CR56 0 81.853 -1.447 2.313 +3T3 C33 C33 C CR66 0 82.610 -1.338 3.521 +3T3 C34 C34 C CR16 0 83.762 -2.100 3.800 +3T3 C35 C35 C CR6 0 84.412 -1.925 4.975 +3T3 C36 C36 C CR16 0 83.929 -0.990 5.893 +3T3 C37 C37 C CR66 0 82.182 -0.417 4.491 +3T3 F4 F4 F F 0 85.517 -2.635 5.277 +3T3 H1 H1 H H 0 81.931 4.570 9.222 +3T3 H2 H2 H H 0 82.722 4.603 7.864 +3T3 H3 H3 H HSH1 0 86.182 4.225 4.355 +3T3 H4 H4 H H 0 78.557 3.221 5.706 +3T3 H5 H5 H H 0 75.725 3.459 2.282 +3T3 H6 H6 H H 0 82.089 -1.441 8.986 +3T3 H7 H7 H H 0 81.160 -0.785 10.076 +3T3 H8 H8 H H 0 84.198 3.549 8.980 +3T3 H9 H9 H H 0 83.171 3.041 10.054 +3T3 H10 H10 H H 0 83.644 4.389 4.562 +3T3 H11 H11 H H 0 83.987 3.123 3.669 +3T3 H12 H12 H H 0 79.061 3.089 9.104 +3T3 H13 H13 H H 0 80.361 2.616 9.860 +3T3 H15 H15 H H 0 79.282 0.731 9.749 +3T3 H16 H16 H H 0 78.585 1.095 8.384 +3T3 H17 H17 H H 0 82.515 0.851 10.449 +3T3 H18 H18 H H 0 83.564 -0.238 10.009 +3T3 H19 H19 H H 0 80.887 -2.373 -0.546 +3T3 H20 H20 H H 0 76.797 3.808 4.315 +3T3 H21 H21 H H 0 78.023 1.163 1.523 +3T3 H22 H22 H H 0 84.071 -2.718 3.179 +3T3 H23 H23 H H 0 84.387 -0.876 6.708 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3T3 C6 C(CHHS)(SC)(H)2 +3T3 S8 S(CHHN)(H) +3T3 C21 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +3T3 C22 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +3T3 C23 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +3T3 C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +3T3 O1 O(C[5]C[5,6a]N[5]) +3T3 O2 O(C[5]C[5,6a]N[5]) +3T3 O3 O(C[6a]C[6a]2)(H) +3T3 C5 C(CHHS)(SC)(H)2 +3T3 C7 C(CHHS)(SC)(H)2 +3T3 C9 C(SH)(H)2(N) +3T3 S10 S(CCHH)2 +3T3 C11 C(CHHS)(SC)(H)2 +3T3 N12 N(CHHS) +3T3 S13 S(CCHH)2 +3T3 S14 S(CCHH)2 +3T3 C15 C(CHHS)(SC)(H)2 +3T3 C16 C(CHHS)(SC)(H)2 +3T3 N18 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +3T3 N19 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +3T3 N20 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +3T3 C24 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +3T3 C26 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +3T3 C27 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +3T3 C28 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +3T3 C29 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +3T3 C30 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +3T3 C31 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +3T3 C32 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +3T3 C33 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +3T3 C34 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +3T3 C35 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +3T3 C36 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +3T3 C37 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +3T3 F4 F(C[6a]C[6a]2) +3T3 H1 H(CCHS) +3T3 H2 H(CCHS) +3T3 H3 H(SC) +3T3 H4 H(C[6a]C[5a,6a]C[6a]) +3T3 H5 H(OC[6a]) +3T3 H6 H(CCHS) +3T3 H7 H(CCHS) +3T3 H8 H(CCHS) +3T3 H9 H(CCHS) +3T3 H10 H(CHNS) +3T3 H11 H(CHNS) +3T3 H12 H(CCHS) +3T3 H13 H(CCHS) +3T3 H15 H(CCHS) +3T3 H16 H(CCHS) +3T3 H17 H(CCHS) +3T3 H18 H(CCHS) +3T3 H19 H(N[5]C[5]2) +3T3 H20 H(C[6a]C[6a]2) +3T3 H21 H(C[6a]C[5a,6a]C[6a]) +3T3 H22 H(C[6a]C[6a,6a]C[6a]) +3T3 H23 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3T3 N18 RU SING n 2.15 0.03 2.15 0.03 +3T3 N20 RU SING n 2.15 0.03 2.15 0.03 +3T3 N12 RU SING n 2.15 0.03 2.15 0.03 +3T3 RU S10 SING n 2.3 0.01 2.3 0.01 +3T3 RU S13 SING n 2.3 0.01 2.3 0.01 +3T3 RU S14 SING n 2.3 0.01 2.3 0.01 +3T3 O1 C30 DOUBLE n 1.220 0.0100 1.220 0.0100 +3T3 N19 C30 SINGLE n 1.382 0.0147 1.382 0.0147 +3T3 N19 C31 SINGLE n 1.386 0.0106 1.386 0.0106 +3T3 C29 C30 SINGLE n 1.483 0.0172 1.483 0.0172 +3T3 O2 C31 DOUBLE n 1.219 0.0100 1.219 0.0100 +3T3 C31 C32 SINGLE n 1.486 0.0129 1.486 0.0129 +3T3 C25 O3 SINGLE n 1.369 0.0100 1.369 0.0100 +3T3 C29 C32 SINGLE y 1.401 0.0200 1.401 0.0200 +3T3 C28 C29 DOUBLE y 1.398 0.0100 1.398 0.0100 +3T3 C25 C26 DOUBLE y 1.376 0.0157 1.376 0.0157 +3T3 C26 C27 SINGLE y 1.389 0.0200 1.389 0.0200 +3T3 C32 C33 DOUBLE y 1.426 0.0181 1.426 0.0181 +3T3 C25 C24 SINGLE y 1.401 0.0100 1.401 0.0100 +3T3 C27 C28 SINGLE y 1.443 0.0100 1.443 0.0100 +3T3 C21 C28 SINGLE y 1.376 0.0100 1.376 0.0100 +3T3 C22 C27 DOUBLE y 1.416 0.0120 1.416 0.0120 +3T3 C33 C34 SINGLE y 1.410 0.0100 1.410 0.0100 +3T3 C33 C37 SINGLE y 1.406 0.0111 1.406 0.0111 +3T3 C23 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 +3T3 C34 C35 DOUBLE y 1.357 0.0100 1.357 0.0100 +3T3 C21 C37 DOUBLE y 1.426 0.0134 1.426 0.0134 +3T3 C21 N18 SINGLE y 1.371 0.0100 1.371 0.0100 +3T3 C22 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +3T3 C22 N18 SINGLE y 1.409 0.0187 1.409 0.0187 +3T3 N20 C37 SINGLE y 1.360 0.0100 1.360 0.0100 +3T3 C35 F4 SINGLE n 1.347 0.0112 1.347 0.0112 +3T3 C35 C36 SINGLE y 1.397 0.0135 1.397 0.0135 +3T3 N20 C36 DOUBLE y 1.320 0.0108 1.320 0.0108 +3T3 C9 N12 SINGLE n 1.467 0.0200 1.467 0.0200 +3T3 S8 C9 SINGLE n 1.799 0.0200 1.799 0.0200 +3T3 C5 S10 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 S10 C15 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 C11 S13 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 C6 S13 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 C7 S14 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 S14 C16 SINGLE n 1.814 0.0200 1.814 0.0200 +3T3 C11 C15 SINGLE n 1.494 0.0200 1.494 0.0200 +3T3 C5 C16 SINGLE n 1.494 0.0200 1.494 0.0200 +3T3 C6 C7 SINGLE n 1.494 0.0200 1.494 0.0200 +3T3 C6 H1 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C6 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 S8 H3 SINGLE n 1.338 0.0100 1.212 0.0200 +3T3 C23 H4 SINGLE n 1.085 0.0150 0.941 0.0169 +3T3 O3 H5 SINGLE n 0.966 0.0059 0.858 0.0200 +3T3 C5 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C5 H7 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C7 H8 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C7 H9 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C9 H10 SINGLE n 1.092 0.0100 0.971 0.0165 +3T3 C9 H11 SINGLE n 1.092 0.0100 0.971 0.0165 +3T3 C11 H12 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C11 H13 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C15 H15 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C15 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C16 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 C16 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +3T3 N19 H19 SINGLE n 1.013 0.0120 0.881 0.0200 +3T3 C24 H20 SINGLE n 1.085 0.0150 0.945 0.0140 +3T3 C26 H21 SINGLE n 1.085 0.0150 0.939 0.0173 +3T3 C34 H22 SINGLE n 1.085 0.0150 0.930 0.0100 +3T3 C36 H23 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3T3 RU N12 C9 180.00 5.0 +3T3 S13 C6 C7 113.910 3.00 +3T3 S13 C6 H1 108.614 1.50 +3T3 S13 C6 H2 108.614 1.50 +3T3 C7 C6 H1 109.010 3.00 +3T3 C7 C6 H2 109.010 3.00 +3T3 H1 C6 H2 108.004 3.00 +3T3 C9 S8 H3 99.186 3.00 +3T3 C28 C21 C37 121.638 1.50 +3T3 C28 C21 N18 108.793 2.03 +3T3 C37 C21 N18 129.570 3.00 +3T3 C27 C22 C23 120.476 1.50 +3T3 C27 C22 N18 109.982 3.00 +3T3 C23 C22 N18 129.542 1.53 +3T3 C24 C23 C22 118.215 1.50 +3T3 C24 C23 H4 120.897 1.50 +3T3 C22 C23 H4 120.888 1.50 +3T3 O3 C25 C26 119.143 3.00 +3T3 O3 C25 C24 118.820 3.00 +3T3 C26 C25 C24 122.037 3.00 +3T3 C25 O3 H5 109.369 1.50 +3T3 S10 C5 C16 113.910 3.00 +3T3 S10 C5 H6 108.614 1.50 +3T3 S10 C5 H7 108.614 1.50 +3T3 C16 C5 H6 109.010 3.00 +3T3 C16 C5 H7 109.010 3.00 +3T3 H6 C5 H7 108.004 3.00 +3T3 S14 C7 C6 113.910 3.00 +3T3 S14 C7 H8 108.614 1.50 +3T3 S14 C7 H9 108.614 1.50 +3T3 C6 C7 H8 109.010 3.00 +3T3 C6 C7 H9 109.010 3.00 +3T3 H8 C7 H9 108.004 3.00 +3T3 N12 C9 S8 111.127 2.34 +3T3 N12 C9 H10 108.598 3.00 +3T3 N12 C9 H11 108.598 3.00 +3T3 S8 C9 H10 108.757 3.00 +3T3 S8 C9 H11 108.757 3.00 +3T3 H10 C9 H11 109.481 2.11 +3T3 C5 S10 C15 102.179 2.56 +3T3 S13 C11 C15 113.910 3.00 +3T3 S13 C11 H12 108.614 1.50 +3T3 S13 C11 H13 108.614 1.50 +3T3 C15 C11 H12 109.010 3.00 +3T3 C15 C11 H13 109.010 3.00 +3T3 H12 C11 H13 108.004 3.00 +3T3 C11 S13 C6 102.179 2.56 +3T3 C7 S14 C16 102.179 2.56 +3T3 S10 C15 C11 113.910 3.00 +3T3 S10 C15 H15 108.614 1.50 +3T3 S10 C15 H16 108.614 1.50 +3T3 C11 C15 H15 109.010 3.00 +3T3 C11 C15 H16 109.010 3.00 +3T3 H15 C15 H16 108.004 3.00 +3T3 S14 C16 C5 113.910 3.00 +3T3 S14 C16 H17 108.614 1.50 +3T3 S14 C16 H18 108.614 1.50 +3T3 C5 C16 H17 109.010 3.00 +3T3 C5 C16 H18 109.010 3.00 +3T3 H17 C16 H18 108.004 3.00 +3T3 C21 N18 C22 105.929 1.50 +3T3 C30 N19 C31 111.136 1.50 +3T3 C30 N19 H19 124.685 1.50 +3T3 C31 N19 H19 124.179 3.00 +3T3 C37 N20 C36 117.428 1.50 +3T3 C25 C24 C23 121.096 1.50 +3T3 C25 C24 H20 119.339 1.50 +3T3 C23 C24 H20 119.565 1.50 +3T3 C25 C26 C27 118.602 1.50 +3T3 C25 C26 H21 121.031 1.50 +3T3 C27 C26 H21 120.366 1.50 +3T3 C26 C27 C28 132.804 1.94 +3T3 C26 C27 C22 119.574 1.50 +3T3 C28 C27 C22 107.621 3.00 +3T3 C29 C28 C27 132.204 3.00 +3T3 C29 C28 C21 120.121 3.00 +3T3 C27 C28 C21 107.675 3.00 +3T3 C30 C29 C32 107.887 2.09 +3T3 C30 C29 C28 131.668 1.50 +3T3 C32 C29 C28 120.445 1.92 +3T3 O1 C30 N19 125.320 2.97 +3T3 O1 C30 C29 128.332 1.50 +3T3 N19 C30 C29 106.348 1.50 +3T3 N19 C31 O2 124.604 1.50 +3T3 N19 C31 C32 106.743 1.50 +3T3 O2 C31 C32 128.654 1.50 +3T3 C31 C32 C29 107.887 2.09 +3T3 C31 C32 C33 131.416 1.50 +3T3 C29 C32 C33 120.697 3.00 +3T3 C32 C33 C34 123.076 1.50 +3T3 C32 C33 C37 117.689 1.50 +3T3 C34 C33 C37 119.235 2.14 +3T3 C33 C34 C35 120.420 1.50 +3T3 C33 C34 H22 119.400 1.50 +3T3 C35 C34 H22 120.180 1.50 +3T3 C34 C35 F4 121.263 1.50 +3T3 C34 C35 C36 119.563 1.50 +3T3 F4 C35 C36 119.174 1.50 +3T3 C35 C36 N20 122.067 1.50 +3T3 C35 C36 H23 119.230 1.50 +3T3 N20 C36 H23 118.703 1.50 +3T3 C33 C37 C21 119.410 1.96 +3T3 C33 C37 N20 121.287 1.50 +3T3 C21 C37 N20 119.303 1.59 +3T3 N18 RU S10 92.28 2.778 +3T3 N18 RU N20 87.224 4.469 +3T3 N18 RU S13 92.28 2.778 +3T3 N18 RU N12 87.224 4.469 +3T3 N18 RU S14 176.53 1.74 +3T3 S10 RU N20 92.28 2.778 +3T3 S10 RU S13 88.253 0.52 +3T3 S10 RU N12 176.53 1.74 +3T3 S10 RU S14 88.253 0.52 +3T3 N20 RU S13 176.53 1.74 +3T3 N20 RU N12 87.224 4.469 +3T3 N20 RU S14 92.28 2.778 +3T3 S13 RU N12 92.28 2.778 +3T3 S13 RU S14 88.253 0.52 +3T3 N12 RU S14 92.28 2.778 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +3T3 sp3_sp3_40 S13 C6 C7 S14 180.000 10.0 3 +3T3 sp3_sp3_13 C7 C6 S13 C11 180.000 10.0 3 +3T3 sp3_sp3_16 C6 C7 S14 C16 180.000 10.0 3 +3T3 sp3_sp3_7 C11 C15 S10 C5 180.000 10.0 3 +3T3 sp3_sp3_10 C15 C11 S13 C6 180.000 10.0 3 +3T3 sp3_sp3_22 S13 C11 C15 S10 180.000 10.0 3 +3T3 sp3_sp3_19 C5 C16 S14 C7 180.000 10.0 3 +3T3 sp3_sp3_1 N12 C9 S8 H3 180.000 10.0 3 +3T3 sp2_sp2_47 C29 C30 N19 C31 0.000 5.0 1 +3T3 sp2_sp2_50 O1 C30 N19 H19 0.000 5.0 1 +3T3 sp2_sp2_73 C32 C31 N19 C30 0.000 5.0 1 +3T3 sp2_sp2_76 O2 C31 N19 H19 0.000 5.0 1 +3T3 const_89 C35 C36 N20 C37 0.000 0.0 1 +3T3 const_59 C33 C37 N20 C36 0.000 0.0 1 +3T3 const_31 C25 C26 C27 C22 0.000 0.0 1 +3T3 const_34 H21 C26 C27 C28 0.000 0.0 1 +3T3 const_sp2_sp2_5 C22 C27 C28 C21 0.000 0.0 1 +3T3 const_sp2_sp2_8 C26 C27 C28 C29 0.000 0.0 1 +3T3 const_15 C21 C28 C29 C32 0.000 0.0 1 +3T3 const_18 C27 C28 C29 C30 0.000 0.0 1 +3T3 sp2_sp2_51 C32 C29 C30 N19 0.000 5.0 1 +3T3 sp2_sp2_54 C28 C29 C30 O1 0.000 5.0 1 +3T3 const_19 C30 C29 C32 C31 0.000 0.0 1 +3T3 const_22 C28 C29 C32 C33 0.000 0.0 1 +3T3 sp2_sp2_55 N19 C31 C32 C29 0.000 5.0 1 +3T3 sp2_sp2_58 O2 C31 C32 C33 0.000 5.0 1 +3T3 const_23 C29 C32 C33 C37 0.000 0.0 1 +3T3 const_26 C31 C32 C33 C34 0.000 0.0 1 +3T3 const_83 C28 C21 N18 C22 0.000 0.0 1 +3T3 const_sp2_sp2_1 C37 C21 C28 C29 0.000 0.0 1 +3T3 const_sp2_sp2_4 N18 C21 C28 C27 0.000 0.0 1 +3T3 const_79 C28 C21 C37 C33 0.000 0.0 1 +3T3 const_82 N18 C21 C37 N20 0.000 0.0 1 +3T3 const_61 C37 C33 C34 C35 0.000 0.0 1 +3T3 const_64 C32 C33 C34 H22 0.000 0.0 1 +3T3 const_27 C32 C33 C37 C21 0.000 0.0 1 +3T3 const_30 C34 C33 C37 N20 0.000 0.0 1 +3T3 const_65 C33 C34 C35 C36 0.000 0.0 1 +3T3 const_68 H22 C34 C35 F4 0.000 0.0 1 +3T3 const_69 C34 C35 C36 N20 0.000 0.0 1 +3T3 const_72 F4 C35 C36 H23 0.000 0.0 1 +3T3 const_13 C27 C22 N18 C21 0.000 0.0 1 +3T3 const_sp2_sp2_9 C23 C22 C27 C26 0.000 0.0 1 +3T3 const_12 N18 C22 C27 C28 0.000 0.0 1 +3T3 const_85 C27 C22 C23 C24 0.000 0.0 1 +3T3 const_88 N18 C22 C23 H4 0.000 0.0 1 +3T3 const_43 C22 C23 C24 C25 0.000 0.0 1 +3T3 const_46 H4 C23 C24 H20 0.000 0.0 1 +3T3 const_39 C23 C24 C25 C26 0.000 0.0 1 +3T3 const_42 H20 C24 C25 O3 0.000 0.0 1 +3T3 const_35 C24 C25 C26 C27 0.000 0.0 1 +3T3 const_38 O3 C25 C26 H21 0.000 0.0 1 +3T3 sp2_sp2_77 C26 C25 O3 H5 180.000 5.0 2 +3T3 sp3_sp3_4 C16 C5 S10 C15 180.000 10.0 3 +3T3 sp3_sp3_31 S14 C16 C5 S10 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +3T3 plan-1 C21 0.020 +3T3 plan-1 C22 0.020 +3T3 plan-1 C23 0.020 +3T3 plan-1 C26 0.020 +3T3 plan-1 C27 0.020 +3T3 plan-1 C28 0.020 +3T3 plan-1 C29 0.020 +3T3 plan-1 C37 0.020 +3T3 plan-1 N18 0.020 +3T3 plan-2 C21 0.020 +3T3 plan-2 C32 0.020 +3T3 plan-2 C33 0.020 +3T3 plan-2 C34 0.020 +3T3 plan-2 C35 0.020 +3T3 plan-2 C36 0.020 +3T3 plan-2 C37 0.020 +3T3 plan-2 F4 0.020 +3T3 plan-2 H22 0.020 +3T3 plan-2 H23 0.020 +3T3 plan-2 N20 0.020 +3T3 plan-3 C22 0.020 +3T3 plan-3 C23 0.020 +3T3 plan-3 C24 0.020 +3T3 plan-3 C25 0.020 +3T3 plan-3 C26 0.020 +3T3 plan-3 C27 0.020 +3T3 plan-3 C28 0.020 +3T3 plan-3 H20 0.020 +3T3 plan-3 H21 0.020 +3T3 plan-3 H4 0.020 +3T3 plan-3 N18 0.020 +3T3 plan-3 O3 0.020 +3T3 plan-4 C21 0.020 +3T3 plan-4 C27 0.020 +3T3 plan-4 C28 0.020 +3T3 plan-4 C29 0.020 +3T3 plan-4 C30 0.020 +3T3 plan-4 C31 0.020 +3T3 plan-4 C32 0.020 +3T3 plan-4 C33 0.020 +3T3 plan-4 C34 0.020 +3T3 plan-4 C37 0.020 +3T3 plan-4 N18 0.020 +3T3 plan-4 N20 0.020 +3T3 plan-5 C30 0.020 +3T3 plan-5 C31 0.020 +3T3 plan-5 H19 0.020 +3T3 plan-5 N19 0.020 +3T3 plan-6 C29 0.020 +3T3 plan-6 C30 0.020 +3T3 plan-6 N19 0.020 +3T3 plan-6 O1 0.020 +3T3 plan-7 C31 0.020 +3T3 plan-7 C32 0.020 +3T3 plan-7 N19 0.020 +3T3 plan-7 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3T3 ring-1 C21 YES +3T3 ring-1 C22 YES +3T3 ring-1 N18 YES +3T3 ring-1 C27 YES +3T3 ring-1 C28 YES +3T3 ring-2 N19 NO +3T3 ring-2 C29 NO +3T3 ring-2 C30 NO +3T3 ring-2 C31 NO +3T3 ring-2 C32 NO +3T3 ring-3 N20 YES +3T3 ring-3 C33 YES +3T3 ring-3 C34 YES +3T3 ring-3 C35 YES +3T3 ring-3 C36 YES +3T3 ring-3 C37 YES +3T3 ring-4 C22 YES +3T3 ring-4 C23 YES +3T3 ring-4 C25 YES +3T3 ring-4 C24 YES +3T3 ring-4 C26 YES +3T3 ring-4 C27 YES +3T3 ring-5 C21 YES +3T3 ring-5 C28 YES +3T3 ring-5 C29 YES +3T3 ring-5 C32 YES +3T3 ring-5 C33 YES +3T3 ring-5 C37 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3T3 acedrg 289 "dictionary generator" +3T3 acedrg_database 12 "data source" +3T3 rdkit 2019.09.1 "Chemoinformatics tool" +3T3 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +3T3 servalcat 0.4.62 'optimization tool' diff --git a/3/3WB.cif b/3/3WB.cif new file mode 100644 index 0000000000..b33d4cfc05 --- /dev/null +++ b/3/3WB.cif @@ -0,0 +1,769 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3WB 3WB . NON-POLYMER 78 52 . + +data_comp_3WB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3WB RU RU RU RU 0.00 -6.181 21.597 2.023 +3WB C37 C37 C CR16 0 -9.688 22.838 -0.312 +3WB C38 C38 C CR16 0 -8.918 22.574 0.823 +3WB N11 N11 N NRD6 0 -9.248 22.609 -1.526 +3WB C35 C35 C CR66 0 -7.986 22.092 -1.656 +3WB C36 C36 C CR66 0 -7.197 21.821 -0.496 +3WB C29 C29 C CR66 0 -5.871 21.277 -0.664 +3WB N12 N12 N NRD6 0 -7.692 22.074 0.742 +3WB C34 C34 C CR16 0 -7.453 21.821 -2.953 +3WB C33 C33 C CR16 0 -6.217 21.314 -3.109 +3WB C32 C32 C CR66 0 -5.386 21.025 -1.984 +3WB N10 N10 N NRD6 0 -4.131 20.508 -2.170 +3WB C31 C31 C CR16 0 -3.411 20.261 -1.102 +3WB C30 C30 C CR16 0 -3.884 20.507 0.190 +3WB N9 N9 N NRD6 0 -5.091 21.006 0.414 +3WB N1 N1 N NRD6 0 -4.685 21.051 3.256 +3WB C12 C12 C CR16 0 -3.624 21.682 3.737 +3WB C11 C11 C CR16 0 -2.702 21.110 4.622 +3WB C9 C9 C CR16 0 -2.893 19.817 5.025 +3WB N8 N8 N NRD6 0 -5.465 23.497 1.849 +3WB C28 C28 C CR16 0 -4.620 24.151 1.064 +3WB C27 C27 C CR16 0 -4.255 25.477 1.308 +3WB N7 N7 N NRD6 0 -4.727 26.157 2.326 +3WB C26 C26 C CR66 0 -5.979 24.164 2.914 +3WB C25 C25 C CR66 0 -5.605 25.520 3.163 +3WB C24 C24 C CR16 0 -6.152 26.209 4.288 +3WB C23 C23 C CR16 0 -7.016 25.606 5.125 +3WB C22 C22 C CR66 0 -7.422 24.252 4.922 +3WB N6 N6 N NRD6 0 -8.303 23.661 5.789 +3WB C21 C21 C CR16 0 -8.642 22.415 5.557 +3WB C20 C20 C CR16 0 -8.137 21.696 4.471 +3WB C19 C19 C CR66 0 -6.905 23.517 3.812 +3WB N5 N5 N NRD6 0 -7.283 22.229 3.608 +3WB N2 N2 N NRD6 0 -6.871 19.725 2.268 +3WB C1 C1 C CR66 0 -6.053 19.059 3.119 +3WB C10 C10 C CR66 0 -4.882 19.769 3.648 +3WB C8 C8 C CR66 0 -3.999 19.105 4.543 +3WB C2 C2 C CR16 0 -7.925 19.075 1.797 +3WB C3 C3 C CR16 0 -8.244 17.751 2.123 +3WB C4 C4 C CR16 0 -7.424 17.070 2.981 +3WB C5 C5 C CR66 0 -6.297 17.712 3.507 +3WB C6 C6 C CR66 0 -5.387 17.032 4.427 +3WB C7 C7 C CR66 0 -4.249 17.721 4.941 +3WB N4 N4 N NRD6 0 -3.400 17.134 5.781 +3WB N3 N3 N NRD6 0 -5.644 15.774 4.768 +3WB C15 C15 C CR66 0 -4.791 15.164 5.619 +3WB C13 C13 C CR66 0 -3.655 15.851 6.132 +3WB C16 C16 C CR6 0 -5.040 13.809 6.006 +3WB C17 C17 C CR16 0 -4.157 13.204 6.876 +3WB C18 C18 C CR6 0 -3.026 13.863 7.394 +3WB C14 C14 C CR16 0 -2.791 15.173 7.020 +3WB C39 C39 C CH3 0 -2.099 13.148 8.344 +3WB C40 C40 C CH3 0 -6.238 13.077 5.466 +3WB H37 H37 H H 0 -10.562 23.197 -0.202 +3WB H38 H38 H H 0 -9.283 22.758 1.682 +3WB H34 H34 H H 0 -7.978 22.002 -3.715 +3WB H33 H33 H H 0 -5.891 21.145 -3.978 +3WB H31 H31 H H 0 -2.537 19.902 -1.212 +3WB H30 H30 H H 0 -3.322 20.311 0.931 +3WB H12 H12 H H 0 -3.483 22.572 3.467 +3WB H11 H11 H H 0 -1.966 21.608 4.932 +3WB H9 H9 H H 0 -2.283 19.415 5.620 +3WB H28 H28 H H 0 -4.250 23.702 0.312 +3WB H27 H27 H H 0 -3.645 25.904 0.717 +3WB H24 H24 H H 0 -5.902 27.104 4.447 +3WB H23 H23 H H 0 -7.361 26.086 5.860 +3WB H21 H21 H H 0 -9.253 21.989 6.148 +3WB H20 H20 H H 0 -8.414 20.795 4.345 +3WB H2 H2 H H 0 -8.496 19.533 1.206 +3WB H3 H3 H H 0 -9.007 17.340 1.757 +3WB H4 H4 H H 0 -7.622 16.178 3.211 +3WB H17 H17 H H 0 -4.313 12.315 7.134 +3WB H14 H14 H H 0 -2.033 15.629 7.363 +3WB H392 H392 H H 0 -1.195 13.494 8.247 +3WB H39 H39 H H 0 -2.097 12.195 8.149 +3WB H391 H391 H H 0 -2.399 13.287 9.258 +3WB H40 H40 H H 0 -6.205 12.143 5.728 +3WB H402 H402 H H 0 -6.245 13.130 4.498 +3WB H401 H401 H H 0 -7.049 13.479 5.815 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3WB C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +3WB C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +3WB C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +3WB C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +3WB N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +3WB C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +3WB C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +3WB C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +3WB N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +3WB C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +3WB N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +3WB C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3WB C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +3WB C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +3WB N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +3WB C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +3WB C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +3WB C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +3WB C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +3WB C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +3WB C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +3WB N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +3WB C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +3WB C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +3WB N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +3WB N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} 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C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|C<4>,3|C<3>} +3WB C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(CH3){1|C<4>,1|N<2>,2|C<3>} +3WB C17 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +3WB C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CH3){1|C<3>,1|C<4>,1|N<2>} +3WB C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +3WB C39 C(C[6a]C[6a]2)(H)3 +3WB C40 C(C[6a]C[6a,6a]C[6a])(H)3 +3WB H37 H(C[6a]C[6a]N[6a]) +3WB H38 H(C[6a]C[6a]N[6a]) +3WB H34 H(C[6a]C[6a,6a]C[6a]) +3WB H33 H(C[6a]C[6a,6a]C[6a]) +3WB H31 H(C[6a]C[6a]N[6a]) +3WB H30 H(C[6a]C[6a]N[6a]) +3WB H12 H(C[6a]C[6a]N[6a]) +3WB H11 H(C[6a]C[6a]2) +3WB H9 H(C[6a]C[6a,6a]C[6a]) +3WB H28 H(C[6a]C[6a]N[6a]) +3WB H27 H(C[6a]C[6a]N[6a]) +3WB H24 H(C[6a]C[6a,6a]C[6a]) +3WB H23 H(C[6a]C[6a,6a]C[6a]) +3WB H21 H(C[6a]C[6a]N[6a]) +3WB H20 H(C[6a]C[6a]N[6a]) +3WB H2 H(C[6a]C[6a]N[6a]) +3WB H3 H(C[6a]C[6a]2) +3WB H4 H(C[6a]C[6a,6a]C[6a]) +3WB H17 H(C[6a]C[6a]2) +3WB H14 H(C[6a]C[6a,6a]C[6a]) +3WB H392 H(CC[6a]HH) +3WB H39 H(CC[6a]HH) +3WB H391 H(CC[6a]HH) +3WB H40 H(CC[6a]HH) +3WB H402 H(CC[6a]HH) +3WB H401 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3WB N9 RU SING n 2.07 0.06 2.07 0.06 +3WB N12 RU SING n 2.07 0.06 2.07 0.06 +3WB N8 RU SING n 2.07 0.06 2.07 0.06 +3WB RU N2 SING n 2.07 0.06 2.07 0.06 +3WB RU N1 SING n 2.07 0.06 2.07 0.06 +3WB RU N5 SING n 2.07 0.06 2.07 0.06 +3WB C34 C33 SINGLE y 1.343 0.0100 1.343 0.0100 +3WB C33 C32 DOUBLE y 1.427 0.0100 1.427 0.0100 +3WB C35 C34 DOUBLE y 1.427 0.0100 1.427 0.0100 +3WB C32 N10 SINGLE y 1.370 0.0100 1.370 0.0100 +3WB N10 C31 DOUBLE y 1.312 0.0100 1.312 0.0100 +3WB C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +3WB N11 C35 SINGLE y 1.370 0.0100 1.370 0.0100 +3WB C35 C36 SINGLE y 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H12 117.760 1.50 +3WB C11 C12 H12 118.169 1.50 +3WB C12 C11 C9 118.678 1.50 +3WB C12 C11 H11 120.472 1.50 +3WB C9 C11 H11 120.851 1.50 +3WB C11 C9 C8 119.240 1.50 +3WB C11 C9 H9 120.391 1.50 +3WB C8 C9 H9 120.369 1.50 +3WB C28 N8 C26 117.711 1.50 +3WB C27 C28 N8 122.153 1.50 +3WB C27 C28 H28 118.996 2.52 +3WB N8 C28 H28 118.851 3.00 +3WB C28 C27 N7 122.209 1.50 +3WB C28 C27 H27 119.032 2.52 +3WB N7 C27 H27 118.759 1.50 +3WB C27 N7 C25 117.496 1.50 +3WB N8 C26 C25 120.215 1.50 +3WB N8 C26 C19 119.908 1.50 +3WB C25 C26 C19 119.877 1.50 +3WB N7 C25 C26 120.215 1.50 +3WB N7 C25 C24 120.160 1.50 +3WB C26 C25 C24 119.625 1.50 +3WB C25 C24 C23 120.498 1.50 +3WB C25 C24 H24 119.696 1.50 +3WB C23 C24 H24 119.806 1.50 +3WB C24 C23 C22 120.498 1.50 +3WB C24 C23 H23 119.806 1.50 +3WB C22 C23 H23 119.696 1.50 +3WB C19 C22 C23 119.625 1.50 +3WB C19 C22 N6 120.215 1.50 +3WB C23 C22 N6 120.160 1.50 +3WB C22 N6 C21 117.496 1.50 +3WB C20 C21 N6 122.209 1.50 +3WB C20 C21 H21 119.032 2.52 +3WB N6 C21 H21 118.759 1.50 +3WB N5 C20 C21 122.153 1.50 +3WB N5 C20 H20 118.851 3.00 +3WB C21 C20 H20 118.996 2.52 +3WB C26 C19 N5 119.908 1.50 +3WB C26 C19 C22 119.877 1.50 +3WB N5 C19 C22 120.215 1.50 +3WB C19 N5 C20 117.711 1.50 +3WB C2 N2 C1 117.185 1.50 +3WB N2 C1 C5 122.586 1.50 +3WB N2 C1 C10 117.460 1.50 +3WB C5 C1 C10 119.954 1.50 +3WB C1 C10 N1 117.460 1.50 +3WB C1 C10 C8 119.954 1.50 +3WB N1 C10 C8 122.586 1.50 +3WB C10 C8 C9 118.239 1.50 +3WB C10 C8 C7 120.424 1.50 +3WB C9 C8 C7 121.337 1.50 +3WB C3 C2 N2 124.071 1.50 +3WB C3 C2 H2 118.169 1.50 +3WB N2 C2 H2 117.760 1.50 +3WB C2 C3 C4 118.678 1.50 +3WB C2 C3 H3 120.472 1.50 +3WB C4 C3 H3 120.851 1.50 +3WB C3 C4 C5 119.240 1.50 +3WB C3 C4 H4 120.391 1.50 +3WB C5 C4 H4 120.369 1.50 +3WB C4 C5 C1 118.239 1.50 +3WB C4 C5 C6 121.337 1.50 +3WB C1 C5 C6 120.424 1.50 +3WB C5 C6 N3 118.670 1.50 +3WB C5 C6 C7 119.623 1.50 +3WB N3 C6 C7 121.707 1.50 +3WB C6 C7 C8 119.623 1.50 +3WB C6 C7 N4 121.707 1.50 +3WB C8 C7 N4 118.670 1.50 +3WB C7 N4 C13 116.692 1.50 +3WB C6 N3 C15 117.968 1.50 +3WB N3 C15 C16 118.353 1.50 +3WB N3 C15 C13 120.962 1.50 +3WB C16 C15 C13 120.685 3.00 +3WB C15 C13 N4 120.962 1.50 +3WB C15 C13 C14 118.977 1.50 +3WB N4 C13 C14 120.061 1.50 +3WB C40 C16 C15 119.930 2.46 +3WB C40 C16 C17 121.080 1.50 +3WB C15 C16 C17 118.990 1.50 +3WB C16 C17 C18 122.290 1.50 +3WB C16 C17 H17 119.014 1.50 +3WB C18 C17 H17 118.696 1.50 +3WB C17 C18 C14 118.233 1.50 +3WB C17 C18 C39 120.479 1.50 +3WB C14 C18 C39 121.289 1.50 +3WB C13 C14 C18 120.825 1.50 +3WB C13 C14 H14 119.335 1.63 +3WB C18 C14 H14 119.839 1.50 +3WB C18 C39 H392 109.599 1.50 +3WB C18 C39 H39 109.599 1.50 +3WB C18 C39 H391 109.599 1.50 +3WB H392 C39 H39 109.334 1.91 +3WB H392 C39 H391 109.334 1.91 +3WB H39 C39 H391 109.334 1.91 +3WB C16 C40 H40 109.588 1.50 +3WB C16 C40 H402 109.588 1.50 +3WB C16 C40 H401 109.588 1.50 +3WB H40 C40 H402 109.207 2.17 +3WB H40 C40 H401 109.207 2.17 +3WB H402 C40 H401 109.207 2.17 +3WB N2 RU N9 90.003 2.689 +3WB N2 RU N1 90.003 2.689 +3WB N2 RU N12 90.003 2.689 +3WB N2 RU N8 180.0 3.121 +3WB N2 RU N5 90.003 2.689 +3WB N9 RU N1 90.003 2.689 +3WB N9 RU N12 90.003 2.689 +3WB N9 RU N8 90.003 2.689 +3WB N9 RU N5 180.0 3.121 +3WB N1 RU N12 180.0 3.121 +3WB N1 RU N8 90.003 2.689 +3WB N1 RU N5 90.003 2.689 +3WB N12 RU N8 90.003 2.689 +3WB N12 RU N5 90.003 2.689 +3WB N8 RU N5 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +3WB const_165 N11 C37 C38 N12 0.000 0.0 1 +3WB const_168 H37 C37 C38 H38 0.000 0.0 1 +3WB const_151 C38 C37 N11 C35 0.000 0.0 1 +3WB const_127 C30 C31 N10 C32 0.000 0.0 1 +3WB const_129 N9 C30 C31 N10 0.000 0.0 1 +3WB const_132 H30 C30 C31 H31 0.000 0.0 1 +3WB const_133 C31 C30 N9 C29 0.000 0.0 1 +3WB const_181 C11 C12 N1 C10 0.000 0.0 1 +3WB const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 +3WB const_15 C9 C11 C12 N1 0.000 0.0 1 +3WB const_18 H11 C11 C12 H12 0.000 0.0 1 +3WB const_11 C12 C11 C9 C8 0.000 0.0 1 +3WB const_14 H11 C11 C9 H9 0.000 0.0 1 +3WB const_sp2_sp2_7 C10 C8 C9 C11 0.000 0.0 1 +3WB const_10 C7 C8 C9 H9 0.000 0.0 1 +3WB const_111 C27 C28 N8 C26 0.000 0.0 1 +3WB const_169 C25 C26 N8 C28 0.000 0.0 1 +3WB const_113 N7 C27 C28 N8 0.000 0.0 1 +3WB const_116 H27 C27 C28 H28 0.000 0.0 1 +3WB const_161 C37 C38 N12 C36 0.000 0.0 1 +3WB const_117 C28 C27 N7 C25 0.000 0.0 1 +3WB const_119 C26 C25 N7 C27 0.000 0.0 1 +3WB const_81 N7 C25 C26 N8 0.000 0.0 1 +3WB const_84 C24 C25 C26 C19 0.000 0.0 1 +3WB const_173 C22 C19 C26 C25 0.000 0.0 1 +3WB const_176 N5 C19 C26 N8 0.000 0.0 1 +3WB const_85 C23 C24 C25 C26 0.000 0.0 1 +3WB const_88 H24 C24 C25 N7 0.000 0.0 1 +3WB const_89 C22 C23 C24 C25 0.000 0.0 1 +3WB const_92 H23 C23 C24 H24 0.000 0.0 1 +3WB const_93 C19 C22 C23 C24 0.000 0.0 1 +3WB const_96 N6 C22 C23 H23 0.000 0.0 1 +3WB const_183 C19 C22 N6 C21 0.000 0.0 1 +3WB const_67 C26 C19 C22 C23 0.000 0.0 1 +3WB const_70 N5 C19 C22 N6 0.000 0.0 1 +3WB const_79 C20 C21 N6 C22 0.000 0.0 1 +3WB const_75 N5 C20 C21 N6 0.000 0.0 1 +3WB const_78 H20 C20 C21 H21 0.000 0.0 1 +3WB const_73 C21 C20 N5 C19 0.000 0.0 1 +3WB const_153 C36 C35 N11 C37 0.000 0.0 1 +3WB const_71 C22 C19 N5 C20 0.000 0.0 1 +3WB const_171 C5 C1 N2 C2 0.000 0.0 1 +3WB const_97 C3 C2 N2 C1 0.000 0.0 1 +3WB const_177 C5 C1 C10 C8 0.000 0.0 1 +3WB const_180 N2 C1 C10 N1 0.000 0.0 1 +3WB const_19 N2 C1 C5 C4 0.000 0.0 1 +3WB const_22 C10 C1 C5 C6 0.000 0.0 1 +3WB const_sp2_sp2_3 C1 C10 C8 C7 0.000 0.0 1 +3WB const_sp2_sp2_6 N1 C10 C8 C9 0.000 0.0 1 +3WB const_31 C6 C7 C8 C10 0.000 0.0 1 +3WB const_34 N4 C7 C8 C9 0.000 0.0 1 +3WB const_99 N2 C2 C3 C4 0.000 0.0 1 +3WB const_102 H2 C2 C3 H3 0.000 0.0 1 +3WB const_103 C2 C3 C4 C5 0.000 0.0 1 +3WB const_106 H3 C3 C4 H4 0.000 0.0 1 +3WB const_107 C3 C4 C5 C1 0.000 0.0 1 +3WB const_110 H4 C4 C5 C6 0.000 0.0 1 +3WB const_23 C1 C5 C6 C7 0.000 0.0 1 +3WB const_26 C4 C5 C6 N3 0.000 0.0 1 +3WB const_155 C34 C35 C36 C29 0.000 0.0 1 +3WB const_158 N11 C35 C36 N12 0.000 0.0 1 +3WB const_135 C33 C34 C35 C36 0.000 0.0 1 +3WB const_138 H34 C34 C35 N11 0.000 0.0 1 +3WB const_27 C5 C6 C7 C8 0.000 0.0 1 +3WB const_30 N3 C6 C7 N4 0.000 0.0 1 +3WB const_55 C7 C6 N3 C15 0.000 0.0 1 +3WB const_65 C6 C7 N4 C13 0.000 0.0 1 +3WB const_63 C15 C13 N4 C7 0.000 0.0 1 +3WB const_57 C13 C15 N3 C6 0.000 0.0 1 +3WB const_59 N4 C13 C15 N3 0.000 0.0 1 +3WB const_62 C14 C13 C15 C16 0.000 0.0 1 +3WB const_35 C13 C15 C16 C17 0.000 0.0 1 +3WB const_38 N3 C15 C16 C40 0.000 0.0 1 +3WB const_51 C15 C13 C14 C18 0.000 0.0 1 +3WB const_54 N4 C13 C14 H14 0.000 0.0 1 +3WB const_39 C15 C16 C17 C18 0.000 0.0 1 +3WB const_42 C40 C16 C17 H17 0.000 0.0 1 +3WB sp2_sp3_1 C15 C16 C40 H40 150.000 20.0 6 +3WB const_43 C16 C17 C18 C14 0.000 0.0 1 +3WB const_46 H17 C17 C18 C39 0.000 0.0 1 +3WB const_47 C13 C14 C18 C17 0.000 0.0 1 +3WB const_50 H14 C14 C18 C39 0.000 0.0 1 +3WB sp2_sp3_7 C17 C18 C39 H392 150.000 20.0 6 +3WB const_147 C32 C29 C36 C35 0.000 0.0 1 +3WB const_150 N9 C29 C36 N12 0.000 0.0 1 +3WB const_159 C35 C36 N12 C38 0.000 0.0 1 +3WB const_163 C32 C29 N9 C30 0.000 0.0 1 +3WB const_121 C36 C29 C32 C33 0.000 0.0 1 +3WB const_124 N9 C29 C32 N10 0.000 0.0 1 +3WB const_139 C32 C33 C34 C35 0.000 0.0 1 +3WB const_142 H33 C33 C34 H34 0.000 0.0 1 +3WB const_143 C29 C32 C33 C34 0.000 0.0 1 +3WB const_146 N10 C32 C33 H33 0.000 0.0 1 +3WB const_125 C29 C32 N10 C31 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +3WB plan-1 C29 0.020 +3WB plan-1 C34 0.020 +3WB plan-1 C35 0.020 +3WB plan-1 C36 0.020 +3WB plan-1 C37 0.020 +3WB plan-1 C38 0.020 +3WB plan-1 H37 0.020 +3WB plan-1 H38 0.020 +3WB plan-1 N11 0.020 +3WB plan-1 N12 0.020 +3WB plan-2 C29 0.020 +3WB plan-2 C30 0.020 +3WB plan-2 C31 0.020 +3WB plan-2 C32 0.020 +3WB plan-2 C33 0.020 +3WB plan-2 C36 0.020 +3WB plan-2 H30 0.020 +3WB plan-2 H31 0.020 +3WB plan-2 N10 0.020 +3WB plan-2 N9 0.020 +3WB plan-3 C1 0.020 +3WB plan-3 C10 0.020 +3WB plan-3 C11 0.020 +3WB plan-3 C12 0.020 +3WB plan-3 C7 0.020 +3WB plan-3 C8 0.020 +3WB plan-3 C9 0.020 +3WB plan-3 H11 0.020 +3WB plan-3 H12 0.020 +3WB plan-3 H9 0.020 +3WB plan-3 N1 0.020 +3WB plan-4 C19 0.020 +3WB plan-4 C24 0.020 +3WB plan-4 C25 0.020 +3WB plan-4 C26 0.020 +3WB plan-4 C27 0.020 +3WB plan-4 C28 0.020 +3WB plan-4 H27 0.020 +3WB plan-4 H28 0.020 +3WB plan-4 N7 0.020 +3WB plan-4 N8 0.020 +3WB plan-5 C19 0.020 +3WB plan-5 C22 0.020 +3WB plan-5 C23 0.020 +3WB plan-5 C24 0.020 +3WB plan-5 C25 0.020 +3WB plan-5 C26 0.020 +3WB plan-5 H23 0.020 +3WB plan-5 H24 0.020 +3WB plan-5 N5 0.020 +3WB plan-5 N6 0.020 +3WB plan-5 N7 0.020 +3WB plan-5 N8 0.020 +3WB plan-6 C19 0.020 +3WB plan-6 C20 0.020 +3WB plan-6 C21 0.020 +3WB plan-6 C22 0.020 +3WB plan-6 C23 0.020 +3WB plan-6 C26 0.020 +3WB plan-6 H20 0.020 +3WB plan-6 H21 0.020 +3WB plan-6 N5 0.020 +3WB plan-6 N6 0.020 +3WB plan-7 C1 0.020 +3WB plan-7 C10 0.020 +3WB plan-7 C2 0.020 +3WB plan-7 C3 0.020 +3WB plan-7 C4 0.020 +3WB plan-7 C5 0.020 +3WB plan-7 C6 0.020 +3WB plan-7 H2 0.020 +3WB plan-7 H3 0.020 +3WB plan-7 H4 0.020 +3WB plan-7 N2 0.020 +3WB plan-8 C1 0.020 +3WB plan-8 C10 0.020 +3WB plan-8 C4 0.020 +3WB plan-8 C5 0.020 +3WB plan-8 C6 0.020 +3WB plan-8 C7 0.020 +3WB plan-8 C8 0.020 +3WB plan-8 C9 0.020 +3WB plan-8 N1 0.020 +3WB plan-8 N2 0.020 +3WB plan-8 N3 0.020 +3WB plan-8 N4 0.020 +3WB plan-9 C29 0.020 +3WB plan-9 C32 0.020 +3WB plan-9 C33 0.020 +3WB plan-9 C34 0.020 +3WB plan-9 C35 0.020 +3WB plan-9 C36 0.020 +3WB plan-9 H33 0.020 +3WB plan-9 H34 0.020 +3WB plan-9 N10 0.020 +3WB plan-9 N11 0.020 +3WB plan-9 N12 0.020 +3WB plan-9 N9 0.020 +3WB plan-10 C13 0.020 +3WB plan-10 C14 0.020 +3WB plan-10 C15 0.020 +3WB plan-10 C16 0.020 +3WB plan-10 C5 0.020 +3WB plan-10 C6 0.020 +3WB plan-10 C7 0.020 +3WB plan-10 C8 0.020 +3WB plan-10 N3 0.020 +3WB plan-10 N4 0.020 +3WB plan-11 C13 0.020 +3WB plan-11 C14 0.020 +3WB plan-11 C15 0.020 +3WB plan-11 C16 0.020 +3WB plan-11 C17 0.020 +3WB plan-11 C18 0.020 +3WB plan-11 C39 0.020 +3WB plan-11 C40 0.020 +3WB plan-11 H14 0.020 +3WB plan-11 H17 0.020 +3WB plan-11 N3 0.020 +3WB plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3WB ring-1 C37 YES +3WB ring-1 C38 YES +3WB ring-1 N11 YES +3WB ring-1 C35 YES +3WB ring-1 C36 YES +3WB ring-1 N12 YES +3WB ring-2 C29 YES +3WB ring-2 C32 YES +3WB ring-2 N10 YES +3WB ring-2 C31 YES +3WB ring-2 C30 YES +3WB ring-2 N9 YES +3WB ring-3 N1 YES +3WB ring-3 C12 YES +3WB ring-3 C11 YES +3WB ring-3 C9 YES +3WB ring-3 C10 YES +3WB ring-3 C8 YES +3WB ring-4 N8 YES +3WB ring-4 C28 YES +3WB ring-4 C27 YES +3WB ring-4 N7 YES +3WB ring-4 C26 YES +3WB ring-4 C25 YES +3WB ring-5 C26 YES +3WB ring-5 C25 YES +3WB ring-5 C24 YES +3WB ring-5 C23 YES +3WB ring-5 C22 YES +3WB ring-5 C19 YES +3WB ring-6 C22 YES +3WB ring-6 N6 YES +3WB ring-6 C21 YES +3WB ring-6 C20 YES +3WB ring-6 C19 YES +3WB ring-6 N5 YES +3WB ring-7 N2 YES +3WB ring-7 C1 YES +3WB ring-7 C2 YES +3WB ring-7 C3 YES +3WB ring-7 C4 YES +3WB ring-7 C5 YES +3WB ring-8 C1 YES +3WB ring-8 C10 YES +3WB ring-8 C8 YES +3WB ring-8 C5 YES +3WB ring-8 C6 YES +3WB ring-8 C7 YES +3WB ring-9 C35 YES +3WB ring-9 C36 YES +3WB ring-9 C29 YES +3WB ring-9 C34 YES +3WB ring-9 C33 YES +3WB ring-9 C32 YES +3WB ring-10 C6 YES +3WB ring-10 C7 YES +3WB ring-10 N4 YES +3WB ring-10 N3 YES +3WB ring-10 C15 YES +3WB ring-10 C13 YES +3WB ring-11 C15 YES +3WB ring-11 C13 YES +3WB ring-11 C16 YES +3WB ring-11 C17 YES +3WB ring-11 C18 YES +3WB ring-11 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3WB acedrg 289 "dictionary generator" +3WB acedrg_database 12 "data source" +3WB rdkit 2019.09.1 "Chemoinformatics tool" +3WB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +3WB servalcat 0.4.62 'optimization tool' diff --git a/3/3ZZ.cif b/3/3ZZ.cif index b384c72d76..7341662303 100644 --- a/3/3ZZ.cif +++ b/3/3ZZ.cif @@ -7,185 +7,264 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3ZZ 3ZZ 'PROTOPORPHYRIN IX CONTAINING INDIUM ' NON-POLYMER 75 43 . +3ZZ 3ZZ "PROTOPORPHYRIN IX CONTAINING INDIUM" NON-POLYMER 73 42 . data_comp_3ZZ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3ZZ CHA C CR16 0 -8.815 22.787 -2.222 -3ZZ C1A C CR56 0.000 -9.463 22.280 -3.322 -3ZZ C2A C CR5 0.000 -10.139 23.052 -4.359 -3ZZ CAA C CH2 0.000 -10.298 24.630 -4.452 -3ZZ CBA C CH2 0.000 -9.133 25.553 -4.017 -3ZZ CGA C C 0.000 -8.195 25.918 -5.171 -3ZZ O1A O O 0.000 -8.701 26.144 -6.323 -3ZZ O2A O O2 0.000 -6.927 25.989 -4.966 -3ZZ C3A C CR5 0.000 -10.653 22.127 -5.239 -3ZZ CMA C CH3 0.000 -11.454 22.443 -6.532 -3ZZ C4A C CR56 0.000 -10.317 20.773 -4.794 -3ZZ NA N N 0.000 -9.564 20.923 -3.655 -3ZZ CHB C CR16 0.000 -10.600 19.580 -5.433 -3ZZ C1B C CR56 0.000 -10.366 18.303 -4.950 -3ZZ C2B C CR5 0.000 -10.892 17.028 -5.439 -3ZZ CMB C CH3 0.000 -11.827 16.894 -6.647 -3ZZ C3B C CR5 0.000 -10.391 16.048 -4.656 -3ZZ CAB C C2 0.000 -10.560 14.499 -4.611 -3ZZ CBB C C2 0.000 -10.779 13.683 -5.636 -3ZZ C4B C CR56 0.000 -9.554 16.689 -3.670 -3ZZ NB N N 0.000 -9.521 18.042 -3.901 -3ZZ CHC C CR16 0.000 -8.864 15.999 -2.721 -3ZZ C1C C CR56 0.000 -8.445 16.437 -1.526 -3ZZ C2C C CR5 0.000 -8.114 15.641 -0.365 -3ZZ CMC C CH3 0.000 -8.198 14.089 -0.289 -3ZZ C3C C CR5 0.000 -7.720 16.493 0.594 -3ZZ CAC C C2 0.000 -7.300 16.173 2.048 -3ZZ CBC C C2 0.000 -6.501 15.156 2.345 -3ZZ C4C C CR56 0.000 -7.812 17.835 0.050 -3ZZ NC N N 0.000 -8.215 17.739 -1.260 -3ZZ CHD C CR16 0.000 -7.530 19.023 0.698 -3ZZ C1D C CR56 0.000 -7.807 20.302 0.252 -3ZZ C2D C CR5 0.000 -7.598 21.498 1.037 -3ZZ CMD C CH3 0.000 -7.090 21.598 2.491 -3ZZ C3D C CR5 0.000 -8.000 22.673 0.144 -3ZZ CAD C CH2 0.000 -7.981 24.155 0.544 -3ZZ CBD C CH2 0.000 -9.436 24.559 0.691 -3ZZ CGD C C 0.000 -10.052 23.985 1.935 -3ZZ O1D O O2 0.000 -9.325 23.778 2.941 -3ZZ O2D O O 0.000 -11.293 23.766 1.929 -3ZZ C4D C CR56 0.000 -8.390 22.083 -1.115 -3ZZ ND N N 0.000 -8.241 20.689 -1.007 -3ZZ IN IN IN 0.000 -8.860 19.383 -2.533 -3ZZ H1 H H 0.000 -8.618 23.849 -2.224 -3ZZ H2 H H 0.000 -10.514 24.866 -5.505 -3ZZ H3 H H 0.000 -11.165 24.899 -3.831 -3ZZ H4 H H 0.000 -8.549 25.038 -3.240 -3ZZ H5 H H 0.000 -9.556 26.480 -3.603 -3ZZ H6 H H 0.000 -6.488 26.223 -5.775 -3ZZ H7 H H 0.000 -11.570 23.532 -6.635 -3ZZ H8 H H 0.000 -10.913 22.047 -7.404 -3ZZ H9 H H 0.000 -12.447 21.973 -6.472 -3ZZ H10 H H 0.000 -11.051 19.651 -6.412 -3ZZ H11 H H 0.000 -11.229 16.771 -7.562 -3ZZ H12 H H 0.000 -12.476 16.016 -6.513 -3ZZ H13 H H 0.000 -12.447 17.799 -6.733 -3ZZ H14 H H 0.000 -10.491 14.037 -3.637 -3ZZ H15 H H 0.000 -10.878 12.621 -5.469 -3ZZ H16 H H 0.000 -10.858 14.082 -6.637 -3ZZ H17 H H 0.000 -8.625 14.973 -2.960 -3ZZ H18 H H 0.000 -7.888 13.753 0.712 -3ZZ H19 H H 0.000 -9.233 13.768 -0.479 -3ZZ H20 H H 0.000 -7.533 13.648 -1.046 -3ZZ H21 H H 0.000 -7.669 16.798 2.848 -3ZZ H22 H H 0.000 -6.230 14.964 3.373 -3ZZ H23 H H 0.000 -6.122 14.520 1.559 -3ZZ H24 H H 0.000 -7.040 18.943 1.657 -3ZZ H25 H H 0.000 -6.880 20.590 2.877 -3ZZ H26 H H 0.000 -6.169 22.200 2.517 -3ZZ H27 H H 0.000 -7.859 22.077 3.116 -3ZZ H28 H H 0.000 -7.448 24.288 1.497 -3ZZ H29 H H 0.000 -7.493 24.757 -0.237 -3ZZ H30 H H 0.000 -9.498 25.656 0.737 -3ZZ H31 H H 0.000 -9.996 24.196 -0.183 -3ZZ H32 H H 0.000 -9.857 23.445 3.654 +3ZZ IN IN IN IN 3.00 -9.474 19.348 -2.098 +3ZZ CHA CHA C C1 0 -9.227 22.732 -1.901 +3ZZ C1A C1A C CR5 0 -9.902 22.244 -3.042 +3ZZ C2A C2A C CR5 0 -10.586 22.968 -4.000 +3ZZ CAA CAA C CH2 0 -10.739 24.468 -4.025 +3ZZ CBA CBA C CH2 0 -9.557 25.210 -4.643 +3ZZ CGA CGA C C 0 -9.476 25.153 -6.166 +3ZZ O1A O1A O O 0 -10.202 25.931 -6.820 +3ZZ O2A O2A O OC -1 -8.690 24.330 -6.681 +3ZZ C3A C3A C CR5 0 -11.082 22.077 -4.914 +3ZZ CMA CMA C CH3 0 -11.885 22.439 -6.137 +3ZZ C4A C4A C CR5 0 -10.706 20.816 -4.507 +3ZZ NA NA N NRD5 0 -9.989 20.927 -3.357 +3ZZ CHB CHB C C1 0 -10.960 19.572 -5.129 +3ZZ C1B C1B C CR5 0 -10.464 18.290 -4.819 +3ZZ C2B C2B C CR5 0 -10.226 17.223 -5.685 +3ZZ CMB CMB C CH3 0 -10.511 17.193 -7.162 +3ZZ C3B C3B C CR5 0 -9.669 16.162 -4.913 +3ZZ CAB CAB C C1 0 -9.284 14.783 -5.299 +3ZZ CBB CBB C C2 0 -8.830 14.260 -6.414 +3ZZ C4B C4B C CR5 0 -9.633 16.632 -3.604 +3ZZ NB NB N NRD5 -1 -10.058 17.956 -3.577 +3ZZ CHC CHC C C1 0 -9.146 16.000 -2.415 +3ZZ C1C C1C C CR5 0 -8.864 16.589 -1.173 +3ZZ C2C C2C C CR5 0 -8.208 15.935 -0.036 +3ZZ CMC CMC C CH3 0 -7.097 14.927 -0.160 +3ZZ C3C C3C C CR5 0 -8.777 16.515 1.030 +3ZZ CAC CAC C C1 0 -9.032 16.077 2.356 +3ZZ CBC CBC C C2 0 -8.805 14.909 2.908 +3ZZ C4C C4C C CH1 0 -9.191 17.906 0.576 +3ZZ NC NC N NRD5 -1 -9.130 17.827 -0.887 +3ZZ CHD CHD C C1 0 -8.231 18.989 1.058 +3ZZ C1D C1D C CR5 0 -8.169 20.365 0.515 +3ZZ C2D C2D C CR5 0 -7.469 21.449 0.965 +3ZZ CMD CMD C CH3 0 -6.545 21.488 2.154 +3ZZ C3D C3D C CR5 0 -7.755 22.495 0.127 +3ZZ CAD CAD C CH2 0 -7.215 23.899 0.214 +3ZZ CBD CBD C CH2 0 -8.154 24.894 0.892 +3ZZ CGD CGD C C 0 -8.369 24.667 2.386 +3ZZ O1D O1D O OC -1 -7.531 25.147 3.178 +3ZZ O2D O2D O O 0 -9.373 24.014 2.740 +3ZZ C4D C4D C CR5 0 -8.649 22.035 -0.821 +3ZZ ND ND N NRD5 -1 -8.886 20.729 -0.582 +3ZZ H1 H1 H H 0 -9.130 23.673 -1.864 +3ZZ H2 H2 H H 0 -10.862 24.792 -3.105 +3ZZ H3 H3 H H 0 -11.555 24.714 -4.512 +3ZZ H4 H4 H H 0 -9.602 26.156 -4.370 +3ZZ H5 H5 H H 0 -8.724 24.838 -4.273 +3ZZ H7 H7 H H 0 -12.574 23.080 -5.901 +3ZZ H8 H8 H H 0 -12.309 21.650 -6.508 +3ZZ H9 H9 H H 0 -11.300 22.831 -6.806 +3ZZ H10 H10 H H 0 -11.461 19.614 -5.930 +3ZZ H11 H11 H H 0 -9.781 16.757 -7.627 +3ZZ H12 H12 H H 0 -10.601 18.097 -7.504 +3ZZ H13 H13 H H 0 -11.334 16.705 -7.325 +3ZZ H14 H14 H H 0 -9.282 14.156 -4.593 +3ZZ H15 H15 H H 0 -8.626 13.340 -6.450 +3ZZ H16 H16 H H 0 -8.715 14.796 -7.180 +3ZZ H17 H17 H H 0 -8.949 15.073 -2.489 +3ZZ H18 H18 H H 0 -6.480 15.031 0.580 +3ZZ H19 H19 H H 0 -6.625 15.064 -0.995 +3ZZ H20 H20 H H 0 -7.468 14.032 -0.145 +3ZZ H21 H21 H H 0 -9.429 16.727 2.915 +3ZZ H22 H22 H H 0 -9.025 14.765 3.818 +3ZZ H23 H23 H H 0 -8.424 14.207 2.407 +3ZZ H H H H 0 -10.110 18.093 0.877 +3ZZ H24 H24 H H 0 -7.658 18.769 1.777 +3ZZ H25 H25 H H 0 -6.700 20.717 2.722 +3ZZ H26 H26 H H 0 -6.705 22.293 2.671 +3ZZ H27 H27 H H 0 -5.623 21.480 1.848 +3ZZ H28 H28 H H 0 -7.023 24.224 -0.693 +3ZZ H29 H29 H H 0 -6.358 23.898 0.694 +3ZZ H30 H30 H H 0 -9.029 24.857 0.442 +3ZZ H31 H31 H H 0 -7.795 25.802 0.764 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3ZZ CHA C(C[5a]C[5a]N[5a])2(H) +3ZZ C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +3ZZ CAA C(C[5a]C[5a]2)(CCHH)(H)2 +3ZZ CBA C(CC[5a]HH)(COO)(H)2 +3ZZ CGA C(CCHH)(O)2 +3ZZ O1A O(CCO) +3ZZ O2A O(CCO) +3ZZ C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +3ZZ CMA C(C[5a]C[5a]2)(H)3 +3ZZ C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ NA N[5a](C[5a]C[5a]C)2{2|C<4>} +3ZZ CHB C(C[5a]C[5a]N[5a])2(H) +3ZZ C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +3ZZ C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +3ZZ CMB C(C[5a]C[5a]2)(H)3 +3ZZ C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +3ZZ CAB C(C[5a]C[5a]2)(CHH)(H) +3ZZ CBB C(CC[5a]H)(H)2 +3ZZ C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +3ZZ NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +3ZZ CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +3ZZ C1C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|H<1>,2|C<3>} +3ZZ C2C C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){1|C<3>,1|H<1>} +3ZZ CMC C(C[5]C[5]2)(H)3 +3ZZ C3C C[5](C[5]N[5]CH)(C[5]C[5]C)(CCH){1|C<3>} +3ZZ CAC C(C[5]C[5]2)(CHH)(H) +3ZZ CBC C(CC[5]H)(H)2 +3ZZ C4C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H)(H){1|C<3>,1|C<4>} +3ZZ NC N[5](C[5]C[5]CH)(C[5]C[5]C){1|C<3>,1|C<4>} +3ZZ CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(H) +3ZZ C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +3ZZ C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +3ZZ CMD C(C[5a]C[5a]2)(H)3 +3ZZ C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +3ZZ CAD C(C[5a]C[5a]2)(CCHH)(H)2 +3ZZ CBD C(CC[5a]HH)(COO)(H)2 +3ZZ CGD C(CCHH)(O)2 +3ZZ O1D O(CCO) +3ZZ O2D O(CCO) +3ZZ C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ ND N[5a](C[5a]C[5a]C)2{2|C<4>} +3ZZ H1 H(CC[5a]2) +3ZZ H2 H(CC[5a]CH) +3ZZ H3 H(CC[5a]CH) +3ZZ H4 H(CCCH) +3ZZ H5 H(CCCH) +3ZZ H7 H(CC[5a]HH) +3ZZ H8 H(CC[5a]HH) +3ZZ H9 H(CC[5a]HH) +3ZZ H10 H(CC[5a]2) +3ZZ H11 H(CC[5a]HH) +3ZZ H12 H(CC[5a]HH) +3ZZ H13 H(CC[5a]HH) +3ZZ H14 H(CC[5a]C) +3ZZ H15 H(CCH) +3ZZ H16 H(CCH) +3ZZ H17 H(CC[5a]C[5]) +3ZZ H18 H(CC[5]HH) +3ZZ H19 H(CC[5]HH) +3ZZ H20 H(CC[5]HH) +3ZZ H21 H(CC[5]C) +3ZZ H22 H(CCH) +3ZZ H23 H(CCH) +3ZZ H H(C[5]C[5]N[5]C) +3ZZ H24 H(CC[5a]C[5]) +3ZZ H25 H(CC[5a]HH) +3ZZ H26 H(CC[5a]HH) +3ZZ H27 H(CC[5a]HH) +3ZZ H28 H(CC[5a]CH) +3ZZ H29 H(CC[5a]CH) +3ZZ H30 H(CCCH) +3ZZ H31 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3ZZ CMB C2B SING 1.501 0.014 1.501 0.014 -3ZZ CMA C3A SING 1.501 0.014 1.501 0.014 -3ZZ O1A CGA DOUB 1.211 0.019 1.211 0.019 -3ZZ CBB CAB DOUB 1.278 0.020 1.278 0.020 -3ZZ C2B C1B DOUB 1.448 0.017 1.448 0.017 -3ZZ C2B C3B SING 1.446 0.018 1.446 0.018 -3ZZ CHB C1B SING 1.409 0.014 1.409 0.014 -3ZZ CHB C4A DOUB 1.409 0.014 1.409 0.014 -3ZZ C3A C4A SING 1.448 0.017 1.448 0.017 -3ZZ C3A C2A DOUB 1.362 0.020 1.362 0.020 -3ZZ CGA O2A SING 1.311 0.019 1.311 0.019 -3ZZ CGA CBA SING 1.500 0.012 1.500 0.012 -3ZZ C1B NB SING 1.380 0.016 1.380 0.016 -3ZZ C4A NA SING 1.380 0.016 1.380 0.016 -3ZZ C3B CAB SING 1.427 0.020 1.427 0.020 -3ZZ C3B C4B DOUB 1.452 0.016 1.452 0.016 -3ZZ CAA C2A SING 1.505 0.013 1.505 0.013 -3ZZ CAA CBA SING 1.523 0.011 1.523 0.011 -3ZZ C2A C1A SING 1.447 0.012 1.447 0.012 -3ZZ NB C4B SING 1.380 0.016 1.380 0.016 -3ZZ NB IN SING 2.166 0.020 2.166 0.020 -3ZZ C4B CHC SING 1.409 0.014 1.409 0.014 -3ZZ NA C1A DOUB 1.380 0.016 1.380 0.016 -3ZZ NA IN SING 2.166 0.020 2.166 0.020 -3ZZ C1A CHA SING 1.409 0.014 1.409 0.014 -3ZZ CHC C1C DOUB 1.409 0.014 1.409 0.014 -3ZZ IN ND SING 2.166 0.020 2.166 0.020 -3ZZ CHA C4D DOUB 1.409 0.014 1.409 0.014 -3ZZ C1C NC SING 1.380 0.016 1.380 0.016 -3ZZ C1C C2C SING 1.448 0.017 1.448 0.017 -3ZZ NC C4C SING 1.380 0.016 1.380 0.016 -3ZZ C4D ND SING 1.380 0.016 1.380 0.016 -3ZZ C4D C3D SING 1.447 0.012 1.447 0.012 -3ZZ ND C1D SING 1.380 0.016 1.380 0.016 -3ZZ C2C CMC SING 1.501 0.014 1.501 0.014 -3ZZ C2C C3C DOUB 1.446 0.018 1.446 0.018 -3ZZ C4C C3C SING 1.452 0.016 1.452 0.016 -3ZZ C4C CHD SING 1.409 0.014 1.409 0.014 -3ZZ C3D CAD SING 1.505 0.013 1.505 0.013 -3ZZ C3D C2D DOUB 1.362 0.020 1.362 0.020 -3ZZ C1D CHD DOUB 1.409 0.014 1.409 0.014 -3ZZ C1D C2D SING 1.448 0.017 1.448 0.017 -3ZZ CAD CBD SING 1.523 0.011 1.523 0.011 -3ZZ C3C CAC SING 1.427 0.020 1.427 0.020 -3ZZ CBD CGD SING 1.500 0.012 1.500 0.012 -3ZZ C2D CMD SING 1.501 0.014 1.501 0.014 -3ZZ O2D CGD DOUB 1.211 0.019 1.211 0.019 -3ZZ CGD O1D SING 1.311 0.019 1.311 0.019 -3ZZ CAC CBC DOUB 1.278 0.020 1.278 0.020 -3ZZ CHA H1 SING 1.082 0.013 0.948 0.020 -3ZZ CAA H2 SING 1.089 0.010 0.982 0.017 -3ZZ CAA H3 SING 1.089 0.010 0.982 0.017 -3ZZ CBA H4 SING 1.089 0.010 0.978 0.020 -3ZZ CBA H5 SING 1.089 0.010 0.978 0.020 -3ZZ O2A H6 SING 0.970 0.012 0.888 0.020 -3ZZ CMA H7 SING 1.089 0.010 0.969 0.019 -3ZZ CMA H8 SING 1.089 0.010 0.969 0.019 -3ZZ CMA H9 SING 1.089 0.010 0.969 0.019 -3ZZ CHB H10 SING 1.082 0.013 0.948 0.020 -3ZZ CMB H11 SING 1.089 0.010 0.969 0.019 -3ZZ CMB H12 SING 1.089 0.010 0.969 0.019 -3ZZ CMB H13 SING 1.089 0.010 0.969 0.019 -3ZZ CAB H14 SING 1.082 0.013 0.943 0.020 -3ZZ CBB H15 SING 1.082 0.013 0.949 0.020 -3ZZ CBB H16 SING 1.082 0.013 0.949 0.020 -3ZZ CHC H17 SING 1.082 0.013 0.948 0.020 -3ZZ CMC H18 SING 1.089 0.010 0.969 0.019 -3ZZ CMC H19 SING 1.089 0.010 0.969 0.019 -3ZZ CMC H20 SING 1.089 0.010 0.969 0.019 -3ZZ CAC H21 SING 1.082 0.013 0.943 0.020 -3ZZ CBC H22 SING 1.082 0.013 0.949 0.020 -3ZZ CBC H23 SING 1.082 0.013 0.949 0.020 -3ZZ CHD H24 SING 1.082 0.013 0.948 0.020 -3ZZ CMD H25 SING 1.089 0.010 0.969 0.019 -3ZZ CMD H26 SING 1.089 0.010 0.969 0.019 -3ZZ CMD H27 SING 1.089 0.010 0.969 0.019 -3ZZ CAD H28 SING 1.089 0.010 0.982 0.017 -3ZZ CAD H29 SING 1.089 0.010 0.982 0.017 -3ZZ CBD H30 SING 1.089 0.010 0.978 0.020 -3ZZ CBD H31 SING 1.089 0.010 0.978 0.020 -3ZZ O1D H32 SING 0.970 0.012 0.888 0.020 -3ZZ IN NC SING 2.166 0.020 2.166 0.020 +3ZZ NB IN SING n 2.13 0.2 2.13 0.2 +3ZZ NA IN SING n 2.13 0.2 2.13 0.2 +3ZZ IN ND SING n 2.13 0.2 2.13 0.2 +3ZZ IN NC SING n 2.13 0.2 2.13 0.2 +3ZZ C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +3ZZ C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +3ZZ CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +3ZZ CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +3ZZ C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +3ZZ C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +3ZZ CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +3ZZ C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +3ZZ C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +3ZZ CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +3ZZ CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +3ZZ C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +3ZZ C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +3ZZ C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +3ZZ CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +3ZZ C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +3ZZ C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +3ZZ C4B CHC SINGLE n 1.414 0.0200 1.414 0.0200 +3ZZ C1A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +3ZZ CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ CHC C1C DOUBLE n 1.391 0.0200 1.391 0.0200 +3ZZ CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +3ZZ C1C NC SINGLE n 1.301 0.0200 1.301 0.0200 +3ZZ C1C C2C SINGLE n 1.445 0.0200 1.445 0.0200 +3ZZ C4C NC SINGLE n 1.471 0.0154 1.471 0.0154 +3ZZ C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +3ZZ C1D ND SINGLE y 1.349 0.0200 1.349 0.0200 +3ZZ C2C CMC SINGLE n 1.501 0.0100 1.501 0.0100 +3ZZ C2C C3C DOUBLE n 1.334 0.0100 1.334 0.0100 +3ZZ C3C C4C SINGLE n 1.517 0.0165 1.517 0.0165 +3ZZ C4C CHD SINGLE n 1.523 0.0152 1.523 0.0152 +3ZZ C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +3ZZ C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +3ZZ CHD C1D DOUBLE n 1.463 0.0200 1.463 0.0200 +3ZZ C1D C2D SINGLE y 1.358 0.0156 1.358 0.0156 +3ZZ CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +3ZZ C3C CAC SINGLE n 1.389 0.0200 1.389 0.0200 +3ZZ CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +3ZZ C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +3ZZ CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +3ZZ CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +3ZZ CAC CBC DOUBLE n 1.304 0.0200 1.304 0.0200 +3ZZ CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +3ZZ CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 +3ZZ CAA H3 SINGLE n 1.092 0.0100 0.983 0.0149 +3ZZ CBA H4 SINGLE n 1.092 0.0100 0.985 0.0125 +3ZZ CBA H5 SINGLE n 1.092 0.0100 0.985 0.0125 +3ZZ CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CHB H10 SINGLE n 1.085 0.0150 0.948 0.0107 +3ZZ CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CAB H14 SINGLE n 1.085 0.0150 0.945 0.0100 +3ZZ CBB H15 SINGLE n 1.085 0.0150 0.943 0.0100 +3ZZ CBB H16 SINGLE n 1.085 0.0150 0.943 0.0100 +3ZZ CHC H17 SINGLE n 1.085 0.0150 0.953 0.0193 +3ZZ CMC H18 SINGLE n 1.092 0.0100 0.969 0.0149 +3ZZ CMC H19 SINGLE n 1.092 0.0100 0.969 0.0149 +3ZZ CMC H20 SINGLE n 1.092 0.0100 0.969 0.0149 +3ZZ CAC H21 SINGLE n 1.085 0.0150 0.943 0.0200 +3ZZ CBC H22 SINGLE n 1.085 0.0150 0.947 0.0200 +3ZZ CBC H23 SINGLE n 1.085 0.0150 0.947 0.0200 +3ZZ C4C H SINGLE n 1.092 0.0100 0.985 0.0108 +3ZZ CHD H24 SINGLE n 1.085 0.0150 0.946 0.0200 +3ZZ CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 +3ZZ CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 +3ZZ CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 +3ZZ CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -194,152 +273,145 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3ZZ C1A CHA C4D 122.948 2.14 -3ZZ C1A CHA H1 118.526 0.34 -3ZZ C4D CHA H1 118.526 0.34 -3ZZ C2A C1A NA 108.858 0.74 -3ZZ C2A C1A CHA 130.403 0.35 -3ZZ NA C1A CHA 120.739 0.83 -3ZZ C3A C2A CAA 127.997 0.89 -3ZZ C3A C2A C1A 106.702 0.89 -3ZZ CAA C2A C1A 125.301 1.97 -3ZZ C2A CAA CBA 113.577 0.19 -3ZZ C2A CAA H2 108.929 0.59 -3ZZ C2A CAA H3 108.929 0.59 -3ZZ CBA CAA H2 109.002 1.44 -3ZZ CBA CAA H3 109.002 1.44 -3ZZ H2 CAA H3 107.813 0.92 -3ZZ CGA CBA CAA 113.874 1.88 -3ZZ CGA CBA H4 108.528 0.87 -3ZZ CGA CBA H5 108.528 0.87 -3ZZ CAA CBA H4 108.801 1.64 -3ZZ CAA CBA H5 108.801 1.64 -3ZZ H4 CBA H5 107.724 1.61 -3ZZ O1A CGA O2A 122.931 1.34 -3ZZ O1A CGA CBA 123.754 1.42 -3ZZ O2A CGA CBA 113.315 1.57 -3ZZ CGA O2A H6 110.447 3.00 -3ZZ CMA C3A C4A 127.472 2.54 -3ZZ CMA C3A C2A 125.825 2.46 -3ZZ C4A C3A C2A 106.702 0.89 -3ZZ C3A CMA H7 109.504 0.31 -3ZZ C3A CMA H8 109.504 0.31 -3ZZ C3A CMA H9 109.504 0.31 -3ZZ H7 CMA H8 109.268 1.46 -3ZZ H7 CMA H9 109.268 1.46 -3ZZ H8 CMA H9 109.268 1.46 -3ZZ CHB C4A C3A 130.403 1.44 -3ZZ CHB C4A NA 120.739 0.83 -3ZZ C3A C4A NA 108.858 0.74 -3ZZ C4A NA C1A 108.880 3.00 -3ZZ C4A NA IN 118.525 3.00 -3ZZ C1A NA IN 118.525 3.00 -3ZZ C1B CHB C4A 122.948 2.14 -3ZZ C1B CHB H10 118.526 0.34 -3ZZ C4A CHB H10 118.526 0.34 -3ZZ C2B C1B CHB 130.989 1.44 -3ZZ C2B C1B NB 108.272 0.74 -3ZZ CHB C1B NB 120.739 0.83 -3ZZ CMB C2B C1B 126.776 2.54 -3ZZ CMB C2B C3B 126.864 1.91 -3ZZ C1B C2B C3B 106.360 0.36 -3ZZ C2B CMB H11 109.504 0.31 -3ZZ C2B CMB H12 109.504 0.31 -3ZZ C2B CMB H13 109.504 0.31 -3ZZ H11 CMB H12 109.268 1.46 -3ZZ H11 CMB H13 109.268 1.46 -3ZZ H12 CMB H13 109.268 1.46 -3ZZ C2B C3B CAB 125.964 3.00 -3ZZ C2B C3B C4B 106.620 0.51 -3ZZ CAB C3B C4B 127.416 3.00 -3ZZ CBB CAB C3B 127.851 3.00 -3ZZ CBB CAB H14 115.901 1.67 -3ZZ C3B CAB H14 116.248 0.94 -3ZZ CAB CBB H15 120.057 3.00 -3ZZ CAB CBB H16 120.057 3.00 -3ZZ H15 CBB H16 119.886 2.37 -3ZZ C3B C4B NB 110.453 3.00 -3ZZ C3B C4B CHC 128.808 3.00 -3ZZ NB C4B CHC 120.739 0.83 -3ZZ C1B NB C4B 108.295 3.00 -3ZZ C1B NB IN 118.525 3.00 -3ZZ C4B NB IN 118.525 3.00 -3ZZ C4B CHC C1C 122.948 2.14 -3ZZ C4B CHC H17 118.526 0.34 -3ZZ C1C CHC H17 118.526 0.34 -3ZZ CHC C1C NC 120.739 0.83 -3ZZ CHC C1C C2C 130.989 1.44 -3ZZ NC C1C C2C 108.272 0.74 -3ZZ C1C C2C CMC 126.776 2.54 -3ZZ C1C C2C C3C 106.360 0.36 -3ZZ CMC C2C C3C 126.864 1.91 -3ZZ C2C CMC H18 109.504 0.31 -3ZZ C2C CMC H19 109.504 0.31 -3ZZ C2C CMC H20 109.504 0.31 -3ZZ H18 CMC H19 109.268 1.46 -3ZZ H18 CMC H20 109.268 1.46 -3ZZ H19 CMC H20 109.268 1.46 -3ZZ C2C C3C C4C 106.620 0.51 -3ZZ C2C C3C CAC 125.964 3.00 -3ZZ C4C C3C CAC 127.416 3.00 -3ZZ C3C CAC CBC 127.851 3.00 -3ZZ C3C CAC H21 116.248 0.94 -3ZZ CBC CAC H21 115.901 1.67 -3ZZ CAC CBC H22 120.057 3.00 -3ZZ CAC CBC H23 120.057 3.00 -3ZZ H22 CBC H23 119.886 2.37 -3ZZ NC C4C C3C 110.453 3.00 -3ZZ NC C4C CHD 120.739 0.83 -3ZZ C3C C4C CHD 128.808 3.00 -3ZZ C1C NC C4C 108.295 3.00 -3ZZ C1C NC IN 118.525 3.00 -3ZZ C4C NC IN 118.525 3.00 -3ZZ C4C CHD C1D 122.948 2.14 -3ZZ C4C CHD H24 118.526 0.34 -3ZZ C1D CHD H24 118.526 0.34 -3ZZ ND C1D CHD 120.739 0.83 -3ZZ ND C1D C2D 108.858 0.74 -3ZZ CHD C1D C2D 130.403 1.44 -3ZZ C3D C2D C1D 106.702 0.89 -3ZZ C3D C2D CMD 125.825 2.46 -3ZZ C1D C2D CMD 127.472 2.54 -3ZZ C2D CMD H25 109.504 0.31 -3ZZ C2D CMD H26 109.504 0.31 -3ZZ C2D CMD H27 109.504 0.31 -3ZZ H25 CMD H26 109.268 1.46 -3ZZ H25 CMD H27 109.268 1.46 -3ZZ H26 CMD H27 109.268 1.46 -3ZZ C4D C3D CAD 125.301 1.97 -3ZZ C4D C3D C2D 106.702 0.89 -3ZZ CAD C3D C2D 127.997 0.89 -3ZZ C3D CAD CBD 113.577 0.19 -3ZZ C3D CAD H28 108.929 0.59 -3ZZ C3D CAD H29 108.929 0.59 -3ZZ CBD CAD H28 109.002 1.44 -3ZZ CBD CAD H29 109.002 1.44 -3ZZ H28 CAD H29 107.813 0.92 -3ZZ CAD CBD CGD 113.874 1.88 -3ZZ CAD CBD H30 108.801 1.64 -3ZZ CAD CBD H31 108.801 1.64 -3ZZ CGD CBD H30 108.528 0.87 -3ZZ CGD CBD H31 108.528 0.87 -3ZZ H30 CBD H31 107.724 1.61 -3ZZ CBD CGD O2D 123.754 1.42 -3ZZ CBD CGD O1D 113.315 1.57 -3ZZ O2D CGD O1D 122.931 1.34 -3ZZ CGD O1D H32 110.447 3.00 -3ZZ CHA C4D ND 120.739 0.83 -3ZZ CHA C4D C3D 130.403 0.35 -3ZZ ND C4D C3D 108.858 0.74 -3ZZ IN ND C4D 118.525 3.00 -3ZZ IN ND C1D 118.525 3.00 -3ZZ C4D ND C1D 108.880 3.00 -3ZZ NB IN NA 109.471 3.00 -3ZZ NB IN ND 109.471 3.00 -3ZZ NB IN NC 109.471 3.00 -3ZZ NA IN ND 109.471 3.00 -3ZZ NA IN NC 109.471 3.00 -3ZZ ND IN NC 109.471 3.00 +3ZZ C1A CHA C4D 124.237 3.00 +3ZZ C1A CHA H1 117.882 3.00 +3ZZ C4D CHA H1 117.882 3.00 +3ZZ C2A C1A NA 108.743 1.50 +3ZZ C2A C1A CHA 128.506 3.00 +3ZZ NA C1A CHA 122.751 3.00 +3ZZ C3A C2A CAA 125.990 1.50 +3ZZ C3A C2A C1A 108.632 3.00 +3ZZ CAA C2A C1A 125.377 3.00 +3ZZ C2A CAA CBA 113.932 3.00 +3ZZ C2A CAA H2 109.001 1.50 +3ZZ C2A CAA H3 109.001 1.50 +3ZZ CBA CAA H2 108.631 1.50 +3ZZ CBA CAA H3 108.631 1.50 +3ZZ H2 CAA H3 107.419 2.31 +3ZZ CGA CBA CAA 114.716 3.00 +3ZZ CGA CBA H4 108.586 1.50 +3ZZ CGA CBA H5 108.586 1.50 +3ZZ CAA CBA H4 108.790 1.50 +3ZZ CAA CBA H5 108.790 1.50 +3ZZ H4 CBA H5 107.505 1.50 +3ZZ O1A CGA O2A 124.063 1.82 +3ZZ O1A CGA CBA 117.968 3.00 +3ZZ O2A CGA CBA 117.968 3.00 +3ZZ CMA C3A C4A 126.624 1.50 +3ZZ CMA C3A C2A 124.744 3.00 +3ZZ C4A C3A C2A 108.632 3.00 +3ZZ C3A CMA H7 109.572 1.50 +3ZZ C3A CMA H8 109.572 1.50 +3ZZ C3A CMA H9 109.572 1.50 +3ZZ H7 CMA H8 109.322 1.87 +3ZZ H7 CMA H9 109.322 1.87 +3ZZ H8 CMA H9 109.322 1.87 +3ZZ CHB C4A C3A 128.506 3.00 +3ZZ CHB C4A NA 122.751 3.00 +3ZZ C3A C4A NA 108.743 1.50 +3ZZ C4A NA C1A 105.249 3.00 +3ZZ C1B CHB C4A 124.237 3.00 +3ZZ C1B CHB H10 117.882 3.00 +3ZZ C4A CHB H10 117.882 3.00 +3ZZ C2B C1B CHB 128.232 3.00 +3ZZ C2B C1B NB 109.291 1.50 +3ZZ CHB C1B NB 122.477 3.00 +3ZZ CMB C2B C1B 126.778 1.50 +3ZZ CMB C2B C3B 125.036 3.00 +3ZZ C1B C2B C3B 108.186 3.00 +3ZZ C2B CMB H11 109.572 1.50 +3ZZ C2B CMB H12 109.572 1.50 +3ZZ C2B CMB H13 109.572 1.50 +3ZZ H11 CMB H12 109.322 1.87 +3ZZ H11 CMB H13 109.322 1.87 +3ZZ H12 CMB H13 109.322 1.87 +3ZZ C2B C3B CAB 125.770 3.00 +3ZZ C2B C3B C4B 107.432 3.00 +3ZZ CAB C3B C4B 126.798 3.00 +3ZZ CBB CAB C3B 127.109 3.00 +3ZZ CBB CAB H14 116.872 2.59 +3ZZ C3B CAB H14 116.019 1.61 +3ZZ CAB CBB H15 119.970 1.50 +3ZZ CAB CBB H16 119.970 1.50 +3ZZ H15 CBB H16 120.061 1.50 +3ZZ C3B C4B NB 109.294 2.29 +3ZZ C3B C4B CHC 128.949 3.00 +3ZZ NB C4B CHC 121.757 3.00 +3ZZ C1B NB C4B 105.796 3.00 +3ZZ C4B CHC C1C 127.798 1.50 +3ZZ C4B CHC H17 115.960 3.00 +3ZZ C1C CHC H17 116.242 1.50 +3ZZ CHC C1C NC 124.373 3.00 +3ZZ CHC C1C C2C 124.661 1.50 +3ZZ NC C1C C2C 110.965 3.00 +3ZZ C1C C2C CMC 124.397 1.50 +3ZZ C1C C2C C3C 106.603 3.00 +3ZZ CMC C2C C3C 129.000 3.00 +3ZZ C2C CMC H18 109.573 1.50 +3ZZ C2C CMC H19 109.573 1.50 +3ZZ C2C CMC H20 109.573 1.50 +3ZZ H18 CMC H19 109.306 2.10 +3ZZ H18 CMC H20 109.306 2.10 +3ZZ H19 CMC H20 109.306 2.10 +3ZZ C2C C3C C4C 107.966 1.50 +3ZZ C2C C3C CAC 126.638 3.00 +3ZZ C4C C3C CAC 125.397 3.00 +3ZZ C3C CAC CBC 125.531 3.00 +3ZZ C3C CAC H21 116.768 2.16 +3ZZ CBC CAC H21 117.701 1.50 +3ZZ CAC CBC H22 120.197 1.50 +3ZZ CAC CBC H23 120.197 1.50 +3ZZ H22 CBC H23 119.606 1.50 +3ZZ NC C4C C3C 104.553 3.00 +3ZZ NC C4C CHD 108.305 3.00 +3ZZ NC C4C H 109.905 2.11 +3ZZ C3C C4C CHD 110.868 3.00 +3ZZ C3C C4C H 109.196 1.50 +3ZZ CHD C4C H 108.978 3.00 +3ZZ C1C NC C4C 108.128 3.00 +3ZZ C4C CHD C1D 122.122 3.00 +3ZZ C4C CHD H24 119.949 3.00 +3ZZ C1D CHD H24 117.930 3.00 +3ZZ ND C1D CHD 121.925 3.00 +3ZZ ND C1D C2D 108.743 1.50 +3ZZ CHD C1D C2D 129.332 3.00 +3ZZ C3D C2D C1D 108.632 3.00 +3ZZ C3D C2D CMD 124.744 3.00 +3ZZ C1D C2D CMD 126.624 1.50 +3ZZ C2D CMD H25 109.572 1.50 +3ZZ C2D CMD H26 109.572 1.50 +3ZZ C2D CMD H27 109.572 1.50 +3ZZ H25 CMD H26 109.322 1.87 +3ZZ H25 CMD H27 109.322 1.87 +3ZZ H26 CMD H27 109.322 1.87 +3ZZ C4D C3D CAD 125.377 3.00 +3ZZ C4D C3D C2D 108.632 3.00 +3ZZ CAD C3D C2D 125.990 1.50 +3ZZ C3D CAD CBD 113.932 3.00 +3ZZ C3D CAD H28 109.001 1.50 +3ZZ C3D CAD H29 109.001 1.50 +3ZZ CBD CAD H28 108.631 1.50 +3ZZ CBD CAD H29 108.631 1.50 +3ZZ H28 CAD H29 107.419 2.31 +3ZZ CAD CBD CGD 114.716 3.00 +3ZZ CAD CBD H30 108.790 1.50 +3ZZ CAD CBD H31 108.790 1.50 +3ZZ CGD CBD H30 108.586 1.50 +3ZZ CGD CBD H31 108.586 1.50 +3ZZ H30 CBD H31 107.505 1.50 +3ZZ CBD CGD O2D 117.968 3.00 +3ZZ CBD CGD O1D 117.968 3.00 +3ZZ O2D CGD O1D 124.063 1.82 +3ZZ CHA C4D ND 122.751 3.00 +3ZZ CHA C4D C3D 128.506 3.00 +3ZZ ND C4D C3D 108.743 1.50 +3ZZ C4D ND C1D 105.249 3.00 +3ZZ NB IN NC 90.0 5.0 +3ZZ NB IN NA 90.0 5.0 +3ZZ NB IN ND 180.0 5.0 +3ZZ NC IN NA 180.0 5.0 +3ZZ NC IN ND 90.0 5.0 +3ZZ NA IN ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -351,319 +423,205 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3ZZ P_sp2_sp2_1 NA C1A C2A C3A 0.000 10.00 2 -3ZZ P_sp2_sp2_2 NA C1A C2A CAA 180.000 10.00 2 -3ZZ P_sp2_sp2_3 CHA C1A C2A C3A 180.000 10.00 2 -3ZZ P_sp2_sp2_4 CHA C1A C2A CAA 0.000 10.00 2 -3ZZ P_sp2_sp2_5 C1A C2A C3A C4A 0.000 10.00 2 -3ZZ P_sp2_sp2_6 C1A C2A C3A CMA 180.000 10.00 2 -3ZZ P_sp2_sp2_7 CAA C2A C3A C4A 180.000 10.00 2 -3ZZ P_sp2_sp2_8 CAA C2A C3A CMA 0.000 10.00 2 -3ZZ P_sp2_sp2_9 C2A C3A C4A NA 0.000 10.00 2 -3ZZ P_sp2_sp2_10 C2A C3A C4A CHB 180.000 10.00 2 -3ZZ P_sp2_sp2_11 CMA C3A C4A NA 180.000 10.00 2 -3ZZ P_sp2_sp2_12 CMA C3A C4A CHB 0.000 10.00 2 -3ZZ sp2_sp2_1 CHB C4A NA IN 0.000 5.00 2 -3ZZ P_sp2_sp2_13 CHB C4A NA C1A 180.000 10.00 2 -3ZZ sp2_sp2_2 C3A C4A NA IN 180.000 5.00 2 -3ZZ P_sp2_sp2_14 C3A C4A NA C1A 0.000 10.00 2 -3ZZ sp2_sp2_3 NA C1A CHA C4D 0.000 5.00 2 -3ZZ sp2_sp2_4 NA C1A CHA H1 180.000 5.00 2 -3ZZ sp2_sp2_5 C2A C1A CHA C4D 180.000 5.00 2 -3ZZ sp2_sp2_6 C2A C1A CHA H1 0.000 5.00 2 -3ZZ P_sp2_sp2_15 C2A C1A NA C4A 0.000 10.00 2 -3ZZ sp2_sp2_7 C2A C1A NA IN 180.000 5.00 2 -3ZZ P_sp2_sp2_16 CHA C1A NA C4A 180.000 10.00 2 -3ZZ sp2_sp2_8 CHA C1A NA IN 0.000 5.00 2 -3ZZ other_tor_1 NB IN NA C4A 0.000 10.00 1 -3ZZ other_tor_2 NB IN NA C1A 180.000 10.00 1 -3ZZ other_tor_3 NB IN ND C4D 90.000 10.00 1 -3ZZ other_tor_4 NB IN ND C1D -90.000 10.00 1 -3ZZ sp2_sp2_9 CHA C4D ND IN 0.000 5.00 2 -3ZZ P_sp2_sp2_17 CHA C4D ND C1D 180.000 10.00 2 -3ZZ sp2_sp2_10 C3D C4D ND IN 180.000 5.00 2 -3ZZ P_sp2_sp2_18 C3D C4D ND C1D 0.000 10.00 2 -3ZZ P_sp2_sp2_19 NB C1B C2B C3B 0.000 10.00 2 -3ZZ P_sp2_sp2_20 NB C1B C2B CMB 180.000 10.00 2 -3ZZ P_sp2_sp2_21 CHB C1B C2B C3B 180.000 10.00 2 -3ZZ P_sp2_sp2_22 CHB C1B C2B CMB 0.000 10.00 2 -3ZZ P_sp2_sp2_23 C1B C2B C3B C4B 0.000 10.00 2 -3ZZ P_sp2_sp2_24 C1B C2B C3B CAB 180.000 10.00 2 -3ZZ P_sp2_sp2_25 CMB C2B C3B C4B 180.000 10.00 2 -3ZZ P_sp2_sp2_26 CMB C2B C3B CAB 0.000 10.00 2 -3ZZ P_sp2_sp2_27 C2B C3B C4B NB 0.000 10.00 2 -3ZZ P_sp2_sp2_28 C2B C3B C4B CHC 180.000 10.00 2 -3ZZ P_sp2_sp2_29 CAB C3B C4B NB 180.000 10.00 2 -3ZZ P_sp2_sp2_30 CAB C3B C4B CHC 0.000 10.00 2 -3ZZ P_sp2_sp2_31 C3B C4B NB C1B 0.000 10.00 2 -3ZZ sp2_sp2_11 C3B C4B NB IN 180.000 5.00 2 -3ZZ P_sp2_sp2_32 CHC C4B NB C1B 180.000 10.00 2 -3ZZ sp2_sp2_12 CHC C4B NB IN 0.000 5.00 2 -3ZZ sp2_sp2_13 NA C4A CHB C1B 0.000 5.00 2 -3ZZ sp2_sp2_14 NA C4A CHB H10 180.000 5.00 2 -3ZZ sp2_sp2_15 C3A C4A CHB C1B 180.000 5.00 2 -3ZZ sp2_sp2_16 C3A C4A CHB H10 0.000 5.00 2 -3ZZ sp2_sp2_17 NB C1B CHB C4A 0.000 5.00 2 -3ZZ sp2_sp2_18 NB C1B CHB H10 180.000 5.00 2 -3ZZ sp2_sp2_19 C2B C1B CHB C4A 180.000 5.00 2 -3ZZ sp2_sp2_20 C2B C1B CHB H10 0.000 5.00 2 -3ZZ P_sp2_sp2_33 C2B C1B NB C4B 0.000 10.00 2 -3ZZ sp2_sp2_21 C2B C1B NB IN 180.000 5.00 2 -3ZZ P_sp2_sp2_34 CHB C1B NB C4B 180.000 10.00 2 -3ZZ sp2_sp2_22 CHB C1B NB IN 0.000 5.00 2 -3ZZ other_tor_5 NA IN NB C1B 0.000 10.00 1 -3ZZ other_tor_6 NA IN NB C4B 180.000 10.00 1 -3ZZ other_tor_7 NB IN NA C4A 0.000 10.00 1 -3ZZ other_tor_8 NB IN NA C1A 180.000 10.00 1 -3ZZ sp2_sp2_23 CHC C1C NC IN 0.000 5.00 2 -3ZZ P_sp2_sp2_35 CHC C1C NC C4C 180.000 10.00 2 -3ZZ sp2_sp2_24 C2C C1C NC IN 180.000 5.00 2 -3ZZ P_sp2_sp2_36 C2C C1C NC C4C 0.000 10.00 2 -3ZZ P_sp2_sp2_37 C3C C4C NC C1C 0.000 10.00 2 -3ZZ sp2_sp2_25 C3C C4C NC IN 180.000 5.00 2 -3ZZ P_sp2_sp2_38 CHD C4C NC C1C 180.000 10.00 2 -3ZZ sp2_sp2_26 CHD C4C NC IN 0.000 5.00 2 -3ZZ P_sp2_sp2_39 C2C C3C C4C NC 0.000 10.00 2 -3ZZ P_sp2_sp2_40 C2C C3C C4C CHD 180.000 10.00 2 -3ZZ P_sp2_sp2_41 CAC C3C C4C NC 180.000 10.00 2 -3ZZ P_sp2_sp2_42 CAC C3C C4C CHD 0.000 10.00 2 -3ZZ P_sp2_sp2_43 C1C C2C C3C C4C 0.000 10.00 2 -3ZZ P_sp2_sp2_44 C1C C2C C3C CAC 180.000 10.00 2 -3ZZ P_sp2_sp2_45 CMC C2C C3C C4C 180.000 10.00 2 -3ZZ P_sp2_sp2_46 CMC C2C C3C CAC 0.000 10.00 2 -3ZZ P_sp2_sp2_47 C3B C4B NB C1B 0.000 10.00 2 -3ZZ sp2_sp2_27 C3B C4B NB IN 180.000 5.00 2 -3ZZ P_sp2_sp2_48 CHC C4B NB C1B 180.000 10.00 2 -3ZZ sp2_sp2_28 CHC C4B NB IN 0.000 5.00 2 -3ZZ other_tor_9 NA IN NB C1B 0.000 10.00 1 -3ZZ other_tor_10 NA IN NB C4B 180.000 10.00 1 -3ZZ other_tor_11 NB IN NC C1C 0.000 10.00 1 -3ZZ other_tor_12 NB IN NC C4C 180.000 10.00 1 -3ZZ sp2_sp2_29 CHC C1C NC IN 0.000 5.00 2 -3ZZ P_sp2_sp2_49 CHC C1C NC C4C 180.000 10.00 2 -3ZZ sp2_sp2_30 C2C C1C NC IN 180.000 5.00 2 -3ZZ P_sp2_sp2_50 C2C C1C NC C4C 0.000 10.00 2 -3ZZ sp2_sp2_31 NC C1C CHC C4B 0.000 5.00 2 -3ZZ sp2_sp2_32 NC C1C CHC H17 180.000 5.00 2 -3ZZ sp2_sp2_33 C2C C1C CHC C4B 180.000 5.00 2 -3ZZ sp2_sp2_34 C2C C1C CHC H17 0.000 5.00 2 -3ZZ sp2_sp2_35 CHD C1D ND IN 0.000 5.00 2 -3ZZ P_sp2_sp2_51 CHD C1D ND C4D 180.000 10.00 2 -3ZZ sp2_sp2_36 C2D C1D ND IN 180.000 5.00 2 -3ZZ P_sp2_sp2_52 C2D C1D ND C4D 0.000 10.00 2 -3ZZ sp2_sp2_37 CHA C4D ND IN 0.000 5.00 2 -3ZZ P_sp2_sp2_53 CHA C4D ND C1D 180.000 10.00 2 -3ZZ sp2_sp2_38 C3D C4D ND IN 180.000 5.00 2 -3ZZ P_sp2_sp2_54 C3D C4D ND C1D 0.000 10.00 2 -3ZZ P_sp2_sp2_55 C2D C3D C4D ND 0.000 10.00 2 -3ZZ P_sp2_sp2_56 C2D C3D C4D CHA 180.000 10.00 2 -3ZZ P_sp2_sp2_57 CAD C3D C4D ND 180.000 10.00 2 -3ZZ P_sp2_sp2_58 CAD C3D C4D CHA 0.000 10.00 2 -3ZZ P_sp2_sp2_59 C1D C2D C3D C4D 0.000 10.00 2 -3ZZ P_sp2_sp2_60 C1D C2D C3D CAD 180.000 10.00 2 -3ZZ P_sp2_sp2_61 CMD C2D C3D C4D 180.000 10.00 2 -3ZZ P_sp2_sp2_62 CMD C2D C3D CAD 0.000 10.00 2 -3ZZ P_sp2_sp2_63 C3C C4C NC C1C 0.000 10.00 2 -3ZZ sp2_sp2_39 C3C C4C NC IN 180.000 5.00 2 -3ZZ P_sp2_sp2_64 CHD C4C NC C1C 180.000 10.00 2 -3ZZ sp2_sp2_40 CHD C4C NC IN 0.000 5.00 2 -3ZZ other_tor_13 NB IN NC C1C 0.000 10.00 1 -3ZZ other_tor_14 NB IN NC C4C 180.000 10.00 1 -3ZZ other_tor_15 NB IN ND C4D 90.000 10.00 1 -3ZZ other_tor_16 NB IN ND C1D -90.000 10.00 1 -3ZZ sp2_sp2_41 CHD C1D ND IN 0.000 5.00 2 -3ZZ P_sp2_sp2_65 CHD C1D ND C4D 180.000 10.00 2 -3ZZ sp2_sp2_42 C2D C1D ND IN 180.000 5.00 2 -3ZZ P_sp2_sp2_66 C2D C1D ND C4D 0.000 10.00 2 -3ZZ sp2_sp2_43 ND C1D CHD C4C 0.000 5.00 2 -3ZZ sp2_sp2_44 ND C1D CHD H24 180.000 5.00 2 -3ZZ sp2_sp2_45 C2D C1D CHD C4C 180.000 5.00 2 -3ZZ sp2_sp2_46 C2D C1D CHD H24 0.000 5.00 2 -3ZZ sp2_sp3_1 C1B C2B CMB H11 150.000 10.00 6 -3ZZ sp2_sp3_2 C1B C2B CMB H12 -90.000 10.00 6 -3ZZ sp2_sp3_3 C1B C2B CMB H13 30.000 10.00 6 -3ZZ sp2_sp3_4 C3B C2B CMB H11 -30.000 10.00 6 -3ZZ sp2_sp3_5 C3B C2B CMB H12 90.000 10.00 6 -3ZZ sp2_sp3_6 C3B C2B CMB H13 -150.000 10.00 6 -3ZZ sp2_sp3_7 C4A C3A CMA H7 150.000 10.00 6 -3ZZ sp2_sp3_8 C4A C3A CMA H8 -90.000 10.00 6 -3ZZ sp2_sp3_9 C4A C3A CMA H9 30.000 10.00 6 -3ZZ sp2_sp3_10 C2A C3A CMA H7 -30.000 10.00 6 -3ZZ sp2_sp3_11 C2A C3A CMA H8 90.000 10.00 6 -3ZZ sp2_sp3_12 C2A C3A CMA H9 -150.000 10.00 6 -3ZZ sp2_sp2_47 C3B CAB CBB H15 180.000 5.00 2 -3ZZ sp2_sp2_48 C3B CAB CBB H16 0.000 5.00 2 -3ZZ sp2_sp2_49 H14 CAB CBB H15 0.000 5.00 2 -3ZZ sp2_sp2_50 H14 CAB CBB H16 180.000 5.00 2 -3ZZ sp2_sp2_51 O1A CGA O2A H6 180.000 5.00 2 -3ZZ sp2_sp2_52 CBA CGA O2A H6 0.000 5.00 2 -3ZZ sp2_sp3_13 O1A CGA CBA H4 0.000 10.00 6 -3ZZ sp2_sp3_14 O1A CGA CBA CAA 120.000 10.00 6 -3ZZ sp2_sp3_15 O1A CGA CBA H5 -120.000 10.00 6 -3ZZ sp2_sp3_16 O2A CGA CBA H4 180.000 10.00 6 -3ZZ sp2_sp3_17 O2A CGA CBA CAA -60.000 10.00 6 -3ZZ sp2_sp3_18 O2A CGA CBA H5 60.000 10.00 6 -3ZZ sp2_sp2_53 C2B C3B CAB CBB 180.000 5.00 2 -3ZZ sp2_sp2_54 C2B C3B CAB H14 0.000 5.00 2 -3ZZ sp2_sp2_55 C4B C3B CAB CBB 0.000 5.00 2 -3ZZ sp2_sp2_56 C4B C3B CAB H14 180.000 5.00 2 -3ZZ sp2_sp3_19 C3A C2A CAA H2 150.000 10.00 6 -3ZZ sp2_sp3_20 C3A C2A CAA CBA -90.000 10.00 6 -3ZZ sp2_sp3_21 C3A C2A CAA H3 30.000 10.00 6 -3ZZ sp2_sp3_22 C1A C2A CAA H2 -30.000 10.00 6 -3ZZ sp2_sp3_23 C1A C2A CAA CBA 90.000 10.00 6 -3ZZ sp2_sp3_24 C1A C2A CAA H3 -150.000 10.00 6 -3ZZ sp3_sp3_1 C2A CAA CBA CGA 180.000 10.00 3 -3ZZ sp3_sp3_2 C2A CAA CBA H4 -60.000 10.00 3 -3ZZ sp3_sp3_3 C2A CAA CBA H5 60.000 10.00 3 -3ZZ sp3_sp3_4 H2 CAA CBA CGA 60.000 10.00 3 -3ZZ sp3_sp3_5 H2 CAA CBA H4 180.000 10.00 3 -3ZZ sp3_sp3_6 H2 CAA CBA H5 -60.000 10.00 3 -3ZZ sp3_sp3_7 H3 CAA CBA CGA -60.000 10.00 3 -3ZZ sp3_sp3_8 H3 CAA CBA H4 60.000 10.00 3 -3ZZ sp3_sp3_9 H3 CAA CBA H5 180.000 10.00 3 -3ZZ sp2_sp2_57 NB C4B CHC C1C 0.000 5.00 2 -3ZZ sp2_sp2_58 NB C4B CHC H17 180.000 5.00 2 -3ZZ sp2_sp2_59 C3B C4B CHC C1C 180.000 5.00 2 -3ZZ sp2_sp2_60 C3B C4B CHC H17 0.000 5.00 2 -3ZZ sp2_sp2_61 ND C4D CHA C1A 0.000 5.00 2 -3ZZ sp2_sp2_62 ND C4D CHA H1 180.000 5.00 2 -3ZZ sp2_sp2_63 C3D C4D CHA C1A 180.000 5.00 2 -3ZZ sp2_sp2_64 C3D C4D CHA H1 0.000 5.00 2 -3ZZ P_sp2_sp2_67 NC C1C C2C C3C 0.000 10.00 2 -3ZZ P_sp2_sp2_68 NC C1C C2C CMC 180.000 10.00 2 -3ZZ P_sp2_sp2_69 CHC C1C C2C C3C 180.000 10.00 2 -3ZZ P_sp2_sp2_70 CHC C1C C2C CMC 0.000 10.00 2 -3ZZ sp2_sp3_25 C1C C2C CMC H18 150.000 10.00 6 -3ZZ sp2_sp3_26 C1C C2C CMC H19 -90.000 10.00 6 -3ZZ sp2_sp3_27 C1C C2C CMC H20 30.000 10.00 6 -3ZZ sp2_sp3_28 C3C C2C CMC H18 -30.000 10.00 6 -3ZZ sp2_sp3_29 C3C C2C CMC H19 90.000 10.00 6 -3ZZ sp2_sp3_30 C3C C2C CMC H20 -150.000 10.00 6 -3ZZ sp2_sp2_65 NC C4C CHD C1D 0.000 5.00 2 -3ZZ sp2_sp2_66 NC C4C CHD H24 180.000 5.00 2 -3ZZ sp2_sp2_67 C3C C4C CHD C1D 180.000 5.00 2 -3ZZ sp2_sp2_68 C3C C4C CHD H24 0.000 5.00 2 -3ZZ sp2_sp3_31 C4D C3D CAD H28 150.000 10.00 6 -3ZZ sp2_sp3_32 C4D C3D CAD CBD -90.000 10.00 6 -3ZZ sp2_sp3_33 C4D C3D CAD H29 30.000 10.00 6 -3ZZ sp2_sp3_34 C2D C3D CAD H28 -30.000 10.00 6 -3ZZ sp2_sp3_35 C2D C3D CAD CBD 90.000 10.00 6 -3ZZ sp2_sp3_36 C2D C3D CAD H29 -150.000 10.00 6 -3ZZ P_sp2_sp2_71 ND C1D C2D C3D 0.000 10.00 2 -3ZZ P_sp2_sp2_72 ND C1D C2D CMD 180.000 10.00 2 -3ZZ P_sp2_sp2_73 CHD C1D C2D C3D 180.000 10.00 2 -3ZZ P_sp2_sp2_74 CHD C1D C2D CMD 0.000 10.00 2 -3ZZ sp3_sp3_10 C3D CAD CBD CGD 180.000 10.00 3 -3ZZ sp3_sp3_11 C3D CAD CBD H30 -60.000 10.00 3 -3ZZ sp3_sp3_12 C3D CAD CBD H31 60.000 10.00 3 -3ZZ sp3_sp3_13 H28 CAD CBD CGD 60.000 10.00 3 -3ZZ sp3_sp3_14 H28 CAD CBD H30 180.000 10.00 3 -3ZZ sp3_sp3_15 H28 CAD CBD H31 -60.000 10.00 3 -3ZZ sp3_sp3_16 H29 CAD CBD CGD -60.000 10.00 3 -3ZZ sp3_sp3_17 H29 CAD CBD H30 60.000 10.00 3 -3ZZ sp3_sp3_18 H29 CAD CBD H31 180.000 10.00 3 -3ZZ sp2_sp2_69 C2C C3C CAC CBC 180.000 5.00 2 -3ZZ sp2_sp2_70 C2C C3C CAC H21 0.000 5.00 2 -3ZZ sp2_sp2_71 C4C C3C CAC CBC 0.000 5.00 2 -3ZZ sp2_sp2_72 C4C C3C CAC H21 180.000 5.00 2 -3ZZ sp2_sp3_37 O2D CGD CBD H30 0.000 10.00 6 -3ZZ sp2_sp3_38 O2D CGD CBD CAD 120.000 10.00 6 -3ZZ sp2_sp3_39 O2D CGD CBD H31 -120.000 10.00 6 -3ZZ sp2_sp3_40 O1D CGD CBD H30 180.000 10.00 6 -3ZZ sp2_sp3_41 O1D CGD CBD CAD -60.000 10.00 6 -3ZZ sp2_sp3_42 O1D CGD CBD H31 60.000 10.00 6 -3ZZ sp2_sp3_43 C3D C2D CMD H25 150.000 10.00 6 -3ZZ sp2_sp3_44 C3D C2D CMD H26 -90.000 10.00 6 -3ZZ sp2_sp3_45 C3D C2D CMD H27 30.000 10.00 6 -3ZZ sp2_sp3_46 C1D C2D CMD H25 -30.000 10.00 6 -3ZZ sp2_sp3_47 C1D C2D CMD H26 90.000 10.00 6 -3ZZ sp2_sp3_48 C1D C2D CMD H27 -150.000 10.00 6 -3ZZ sp2_sp2_73 CBD CGD O1D H32 180.000 5.00 2 -3ZZ sp2_sp2_74 O2D CGD O1D H32 0.000 5.00 2 -3ZZ sp2_sp2_75 C3C CAC CBC H22 180.000 5.00 2 -3ZZ sp2_sp2_76 C3C CAC CBC H23 0.000 5.00 2 -3ZZ sp2_sp2_77 H21 CAC CBC H22 0.000 5.00 2 -3ZZ sp2_sp2_78 H21 CAC CBC H23 180.000 5.00 2 +3ZZ sp2_sp2_71 C2A C1A CHA C4D 180.000 5.0 2 +3ZZ sp2_sp2_74 NA C1A CHA H1 180.000 5.0 2 +3ZZ sp2_sp2_79 C3D C4D CHA C1A 180.000 5.0 2 +3ZZ sp2_sp2_82 ND C4D CHA H1 180.000 5.0 2 +3ZZ const_13 C3A C4A NA C1A 0.000 0.0 1 +3ZZ sp2_sp2_55 C3A C4A CHB C1B 180.000 5.0 2 +3ZZ sp2_sp2_58 NA C4A CHB H10 180.000 5.0 2 +3ZZ sp2_sp2_51 C2B C1B CHB C4A 180.000 5.0 2 +3ZZ sp2_sp2_54 NB C1B CHB H10 180.000 5.0 2 +3ZZ const_15 NB C1B C2B C3B 0.000 0.0 1 +3ZZ const_18 CHB C1B C2B CMB 0.000 0.0 1 +3ZZ const_59 C2B C1B NB C4B 0.000 0.0 1 +3ZZ sp2_sp3_10 C1B C2B CMB H11 150.000 20.0 6 +3ZZ const_19 C1B C2B C3B C4B 0.000 0.0 1 +3ZZ const_22 CMB C2B C3B CAB 0.000 0.0 1 +3ZZ sp2_sp2_61 C2B C3B CAB CBB 180.000 5.0 2 +3ZZ sp2_sp2_64 C4B C3B CAB H14 180.000 5.0 2 +3ZZ const_23 C2B C3B C4B NB 0.000 0.0 1 +3ZZ const_26 CAB C3B C4B CHC 0.000 0.0 1 +3ZZ sp2_sp2_47 C3B CAB CBB H15 180.000 5.0 2 +3ZZ sp2_sp2_50 H14 CAB CBB H16 180.000 5.0 2 +3ZZ const_27 C3B C4B NB C1B 0.000 0.0 1 +3ZZ sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 +3ZZ sp2_sp2_68 NB C4B CHC H17 180.000 5.0 2 +3ZZ const_69 C2A C1A NA C4A 0.000 0.0 1 +3ZZ const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +3ZZ const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +3ZZ sp2_sp2_75 C2C C1C CHC C4B 180.000 5.0 2 +3ZZ sp2_sp2_78 NC C1C CHC H17 180.000 5.0 2 +3ZZ sp2_sp2_83 NC C1C C2C C3C 0.000 5.0 1 +3ZZ sp2_sp2_86 CHC C1C C2C CMC 0.000 5.0 1 +3ZZ sp2_sp2_29 C2C C1C NC C4C 0.000 5.0 1 +3ZZ sp2_sp3_34 C1C C2C CMC H18 150.000 20.0 6 +3ZZ sp2_sp2_31 C1C C2C C3C C4C 0.000 5.0 1 +3ZZ sp2_sp2_34 CMC C2C C3C CAC 0.000 5.0 1 +3ZZ sp2_sp2_95 C4C C3C CAC CBC 180.000 5.0 2 +3ZZ sp2_sp2_98 C2C C3C CAC H21 180.000 5.0 2 +3ZZ sp2_sp3_8 CAC C3C C4C CHD -60.000 20.0 6 +3ZZ sp2_sp2_99 C3C CAC CBC H22 180.000 5.0 2 +3ZZ sp2_sp2_102 H21 CAC CBC H23 180.000 5.0 2 +3ZZ sp2_sp3_2 C1C NC C4C CHD 120.000 20.0 6 +3ZZ sp2_sp3_40 C1D CHD C4C NC 0.000 20.0 6 +3ZZ sp2_sp3_29 C3A C2A CAA CBA -90.000 20.0 6 +3ZZ const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +3ZZ const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +3ZZ sp2_sp2_87 C2D C1D CHD C4C 180.000 5.0 2 +3ZZ sp2_sp2_90 ND C1D CHD H24 180.000 5.0 2 +3ZZ const_91 ND C1D C2D C3D 0.000 0.0 1 +3ZZ const_94 CHD C1D C2D CMD 0.000 0.0 1 +3ZZ const_35 C2D C1D ND C4D 0.000 0.0 1 +3ZZ sp2_sp3_58 C3D C2D CMD H25 150.000 20.0 6 +3ZZ const_43 C1D C2D C3D C4D 0.000 0.0 1 +3ZZ const_46 CMD C2D C3D CAD 0.000 0.0 1 +3ZZ sp2_sp3_47 C4D C3D CAD CBD -90.000 20.0 6 +3ZZ const_39 C2D C3D C4D ND 0.000 0.0 1 +3ZZ const_42 CAD C3D C4D CHA 0.000 0.0 1 +3ZZ sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +3ZZ sp2_sp3_53 O2D CGD CBD CAD 120.000 20.0 6 +3ZZ sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +3ZZ const_37 C3D C4D ND C1D 0.000 0.0 1 +3ZZ sp2_sp3_23 O1A CGA CBA CAA 120.000 20.0 6 +3ZZ const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +3ZZ const_12 CMA C3A C4A CHB 0.000 0.0 1 +3ZZ sp2_sp3_16 C4A C3A CMA H7 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +3ZZ chir_1 C4C NC C3C CHD negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -3ZZ plan-1 C1A 0.020 -3ZZ plan-1 C4D 0.020 -3ZZ plan-1 CHA 0.020 -3ZZ plan-1 H1 0.020 -3ZZ plan-2 CBA 0.020 -3ZZ plan-2 CGA 0.020 -3ZZ plan-2 O1A 0.020 -3ZZ plan-2 O2A 0.020 -3ZZ plan-3 C1A 0.020 -3ZZ plan-3 C2A 0.020 -3ZZ plan-3 C3A 0.020 -3ZZ plan-3 C4A 0.020 -3ZZ plan-3 CAA 0.020 -3ZZ plan-3 CHA 0.020 -3ZZ plan-3 CHB 0.020 -3ZZ plan-3 CMA 0.020 -3ZZ plan-3 NA 0.020 -3ZZ plan-4 C1B 0.020 -3ZZ plan-4 C4A 0.020 -3ZZ plan-4 CHB 0.020 -3ZZ plan-4 H10 0.020 -3ZZ plan-5 C3B 0.020 -3ZZ plan-5 CAB 0.020 -3ZZ plan-5 CBB 0.020 -3ZZ plan-5 H14 0.020 -3ZZ plan-6 CAB 0.020 -3ZZ plan-6 CBB 0.020 -3ZZ plan-6 H15 0.020 -3ZZ plan-6 H16 0.020 -3ZZ plan-7 C1B 0.020 -3ZZ plan-7 C2B 0.020 -3ZZ plan-7 C3B 0.020 -3ZZ plan-7 C4B 0.020 -3ZZ plan-7 CAB 0.020 -3ZZ plan-7 CHB 0.020 -3ZZ plan-7 CHC 0.020 -3ZZ plan-7 CMB 0.020 -3ZZ plan-7 NB 0.020 -3ZZ plan-8 C1C 0.020 -3ZZ plan-8 C4B 0.020 -3ZZ plan-8 CHC 0.020 -3ZZ plan-8 H17 0.020 -3ZZ plan-9 C3C 0.020 -3ZZ plan-9 CAC 0.020 -3ZZ plan-9 CBC 0.020 -3ZZ plan-9 H21 0.020 -3ZZ plan-10 CAC 0.020 -3ZZ plan-10 CBC 0.020 -3ZZ plan-10 H22 0.020 -3ZZ plan-10 H23 0.020 +3ZZ plan-1 C1A 0.020 +3ZZ plan-1 C2A 0.020 +3ZZ plan-1 C3A 0.020 +3ZZ plan-1 C4A 0.020 +3ZZ plan-1 CAA 0.020 +3ZZ plan-1 CHA 0.020 +3ZZ plan-1 CHB 0.020 +3ZZ plan-1 CMA 0.020 +3ZZ plan-1 NA 0.020 +3ZZ plan-2 C1B 0.020 +3ZZ plan-2 C2B 0.020 +3ZZ plan-2 C3B 0.020 +3ZZ plan-2 C4B 0.020 +3ZZ plan-2 CAB 0.020 +3ZZ plan-2 CHB 0.020 +3ZZ plan-2 CHC 0.020 +3ZZ plan-2 CMB 0.020 +3ZZ plan-2 NB 0.020 +3ZZ plan-3 C1D 0.020 +3ZZ plan-3 C2D 0.020 +3ZZ plan-3 C3D 0.020 +3ZZ plan-3 C4D 0.020 +3ZZ plan-3 CAD 0.020 +3ZZ plan-3 CHA 0.020 +3ZZ plan-3 CHD 0.020 +3ZZ plan-3 CMD 0.020 +3ZZ plan-3 ND 0.020 +3ZZ plan-4 C1A 0.020 +3ZZ plan-4 C4D 0.020 +3ZZ plan-4 CHA 0.020 +3ZZ plan-4 H1 0.020 +3ZZ plan-5 CBA 0.020 +3ZZ plan-5 CGA 0.020 +3ZZ plan-5 O1A 0.020 +3ZZ plan-5 O2A 0.020 +3ZZ plan-6 C1B 0.020 +3ZZ plan-6 C4A 0.020 +3ZZ plan-6 CHB 0.020 +3ZZ plan-6 H10 0.020 +3ZZ plan-7 C3B 0.020 +3ZZ plan-7 CAB 0.020 +3ZZ plan-7 CBB 0.020 +3ZZ plan-7 H14 0.020 +3ZZ plan-8 CAB 0.020 +3ZZ plan-8 CBB 0.020 +3ZZ plan-8 H15 0.020 +3ZZ plan-8 H16 0.020 +3ZZ plan-9 C1C 0.020 +3ZZ plan-9 C4B 0.020 +3ZZ plan-9 CHC 0.020 +3ZZ plan-9 H17 0.020 +3ZZ plan-10 C1C 0.020 +3ZZ plan-10 C2C 0.020 +3ZZ plan-10 CHC 0.020 +3ZZ plan-10 NC 0.020 3ZZ plan-11 C1C 0.020 3ZZ plan-11 C2C 0.020 3ZZ plan-11 C3C 0.020 -3ZZ plan-11 C4C 0.020 -3ZZ plan-11 CAC 0.020 -3ZZ plan-11 CHC 0.020 -3ZZ plan-11 CHD 0.020 3ZZ plan-11 CMC 0.020 -3ZZ plan-11 NC 0.020 -3ZZ plan-12 C1D 0.020 +3ZZ plan-12 C2C 0.020 +3ZZ plan-12 C3C 0.020 3ZZ plan-12 C4C 0.020 -3ZZ plan-12 CHD 0.020 -3ZZ plan-12 H24 0.020 -3ZZ plan-13 CBD 0.020 -3ZZ plan-13 CGD 0.020 -3ZZ plan-13 O1D 0.020 -3ZZ plan-13 O2D 0.020 -3ZZ plan-14 C1D 0.020 -3ZZ plan-14 C2D 0.020 -3ZZ plan-14 C3D 0.020 -3ZZ plan-14 C4D 0.020 -3ZZ plan-14 CAD 0.020 -3ZZ plan-14 CHA 0.020 -3ZZ plan-14 CHD 0.020 -3ZZ plan-14 CMD 0.020 -3ZZ plan-14 ND 0.020 +3ZZ plan-12 CAC 0.020 +3ZZ plan-13 C3C 0.020 +3ZZ plan-13 CAC 0.020 +3ZZ plan-13 CBC 0.020 +3ZZ plan-13 H21 0.020 +3ZZ plan-14 CAC 0.020 +3ZZ plan-14 CBC 0.020 +3ZZ plan-14 H22 0.020 +3ZZ plan-14 H23 0.020 +3ZZ plan-15 C1D 0.020 +3ZZ plan-15 C4C 0.020 +3ZZ plan-15 CHD 0.020 +3ZZ plan-15 H24 0.020 +3ZZ plan-16 CBD 0.020 +3ZZ plan-16 CGD 0.020 +3ZZ plan-16 O1D 0.020 +3ZZ plan-16 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3ZZ ring-1 C1A YES +3ZZ ring-1 C2A YES +3ZZ ring-1 C3A YES +3ZZ ring-1 C4A YES +3ZZ ring-1 NA YES +3ZZ ring-2 C1B YES +3ZZ ring-2 C2B YES +3ZZ ring-2 C3B YES +3ZZ ring-2 C4B YES +3ZZ ring-2 NB YES +3ZZ ring-3 C1C NO +3ZZ ring-3 C2C NO +3ZZ ring-3 C3C NO +3ZZ ring-3 C4C NO +3ZZ ring-3 NC NO +3ZZ ring-4 C1D YES +3ZZ ring-4 C2D YES +3ZZ ring-4 C3D YES +3ZZ ring-4 C4D YES +3ZZ ring-4 ND YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3ZZ acedrg 289 "dictionary generator" +3ZZ acedrg_database 12 "data source" +3ZZ rdkit 2019.09.1 "Chemoinformatics tool" +3ZZ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +3ZZ servalcat 0.4.62 'optimization tool' diff --git a/4/498.cif b/4/498.cif new file mode 100644 index 0000000000..0175a9a907 --- /dev/null +++ b/4/498.cif @@ -0,0 +1,452 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +498 498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . + +data_comp_498 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +498 RU1 RU1 RU RU 2.00 19.910 9.062 13.519 +498 C1 C1 C CR16 0 15.184 6.301 15.290 +498 C2 C2 C CR16 0 15.043 5.268 16.197 +498 C3 C3 C CR6 0 15.503 3.998 15.877 +498 C4 C4 C CR16 0 16.115 3.765 14.653 +498 C5 C5 C CR16 0 16.254 4.798 13.745 +498 C6 C6 C CR6 0 15.788 6.059 14.068 +498 S7 S7 S S3 0 15.324 2.681 17.046 +498 O8 O8 O O 0 14.096 2.885 17.742 +498 O9 O9 O O 0 16.537 2.615 17.793 +498 N10 N10 N N32 0 15.183 1.293 16.256 +498 N11 N11 N NR5 0 15.937 7.132 13.127 +498 C12 C12 C CR5 0 17.057 7.783 12.691 +498 C13 C13 C CR15 0 16.599 8.716 11.794 +498 C14 C14 C CR15 -1 19.107 11.068 13.271 +498 N14 N14 N NRD5 0 15.254 8.615 11.712 +498 C15 C15 C CR15 0 19.573 10.921 14.597 +498 N15 N15 N NRD5 0 14.847 7.657 12.515 +498 C16 C16 C CR15 0 20.963 10.665 14.546 +498 C17 C17 C CR15 0 21.355 10.653 13.188 +498 C18 C18 C CR15 0 20.209 10.903 12.400 +498 C19 C19 C CR5 -1 18.437 7.509 13.109 +498 C20 C20 C CR15 0 18.919 7.364 14.446 +498 C21 C21 C CR15 0 20.302 7.108 14.389 +498 C22 C22 C CR15 0 20.695 7.093 13.029 +498 C23 C23 C CR15 0 19.557 7.339 12.237 +498 H1 H1 H H 0 14.871 7.160 15.500 +498 H2 H2 H H 0 14.633 5.424 17.025 +498 H4 H4 H H 0 16.428 2.908 14.439 +498 H5 H5 H H 0 16.664 4.645 12.915 +498 HN10 HN10 H H 0 15.082 0.617 16.777 +498 HN1A HN1A H H 0 14.645 1.335 15.586 +498 H13 H13 H H 0 17.132 9.328 11.315 +498 H14 H14 H H 0 18.220 11.245 13.012 +498 H15 H15 H H 0 19.050 10.983 15.377 +498 H16 H16 H H 0 21.527 10.526 15.286 +498 H17 H17 H H 0 22.227 10.506 12.866 +498 H18 H18 H H 0 20.183 10.950 11.460 +498 H20 H20 H H 0 18.386 7.429 15.221 +498 H21 H21 H H 0 20.869 6.972 15.128 +498 H22 H22 H H 0 21.567 6.945 12.709 +498 H23 H23 H H 0 19.520 7.385 11.296 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +498 C1 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +498 C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +498 C3 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +498 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +498 C5 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +498 C6 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>} +498 S7 S(C[6a]C[6a]2)(NHH)(O)2 +498 O8 O(SC[6a]NO) +498 O9 O(SC[6a]NO) +498 N10 N(SC[6a]OO)(H)2 +498 N11 N[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>} +498 C12 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]N[5a]H){2|H<1>,4|C<3>} +498 C13 C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){3|C<3>} +498 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 N14 N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>} +498 C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 N15 N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +498 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 C18 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +498 C19 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|C<3>,2|N<2>,3|H<1>} +498 C20 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>} +498 C21 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +498 C22 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +498 C23 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>} +498 H1 H(C[6a]C[6a]2) +498 H2 H(C[6a]C[6a]2) +498 H4 H(C[6a]C[6a]2) +498 H5 H(C[6a]C[6a]2) +498 HN10 H(NHS) +498 HN1A H(NHS) +498 H13 H(C[5a]C[5a]N[5a]) +498 H14 H(C[5a]C[5a]2) +498 H15 H(C[5a]C[5a]2) +498 H16 H(C[5a]C[5a]2) +498 H17 H(C[5a]C[5a]2) +498 H18 H(C[5a]C[5a]2) +498 H20 H(C[5a]C[5a]2) +498 H21 H(C[5a]C[5a]2) +498 H22 H(C[5a]C[5a]2) +498 H23 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +498 RU1 C14 SING n 2.18 0.03 2.18 0.03 +498 RU1 C15 SING n 2.18 0.03 2.18 0.03 +498 RU1 C16 SING n 2.18 0.03 2.18 0.03 +498 RU1 C17 SING n 2.18 0.03 2.18 0.03 +498 RU1 C18 SING n 2.18 0.03 2.18 0.03 +498 RU1 C19 SING n 2.18 0.03 2.18 0.03 +498 RU1 C20 SING n 2.18 0.03 2.18 0.03 +498 RU1 C21 SING n 2.18 0.03 2.18 0.03 +498 RU1 C22 SING n 2.18 0.03 2.18 0.03 +498 RU1 C23 SING n 2.18 0.03 2.18 0.03 +498 C1 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +498 C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +498 C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +498 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +498 C3 S7 SINGLE n 1.767 0.0100 1.767 0.0100 +498 C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +498 C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 +498 C6 N11 SINGLE n 1.434 0.0100 1.434 0.0100 +498 S7 O8 DOUBLE n 1.426 0.0100 1.426 0.0100 +498 S7 O9 DOUBLE n 1.426 0.0100 1.426 0.0100 +498 S7 N10 SINGLE n 1.602 0.0108 1.602 0.0108 +498 N11 C12 SINGLE y 1.368 0.0100 1.368 0.0100 +498 N11 N15 SINGLE y 1.355 0.0100 1.355 0.0100 +498 C12 C13 DOUBLE y 1.381 0.0200 1.381 0.0200 +498 C12 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +498 C13 N14 SINGLE y 1.350 0.0131 1.350 0.0131 +498 C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +498 C14 C18 SINGLE y 1.411 0.0182 1.411 0.0182 +498 N14 N15 DOUBLE y 1.312 0.0100 1.312 0.0100 +498 C15 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +498 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +498 C17 C18 DOUBLE y 1.411 0.0182 1.411 0.0182 +498 C19 C20 SINGLE y 1.429 0.0100 1.429 0.0100 +498 C19 C23 SINGLE y 1.429 0.0100 1.429 0.0100 +498 C20 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +498 C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +498 C22 C23 DOUBLE y 1.404 0.0200 1.404 0.0200 +498 C1 H1 SINGLE n 1.085 0.0150 0.938 0.0117 +498 C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +498 C4 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +498 C5 H5 SINGLE n 1.085 0.0150 0.938 0.0117 +498 N10 HN10 SINGLE n 1.018 0.0520 0.860 0.0200 +498 N10 HN1A SINGLE n 1.018 0.0520 0.860 0.0200 +498 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +498 C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C15 H15 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C18 H18 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +498 C21 H21 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C22 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +498 C23 H23 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +498 C2 C1 C6 119.448 1.50 +498 C2 C1 H1 120.264 1.50 +498 C6 C1 H1 120.288 1.50 +498 C1 C2 C3 119.805 1.50 +498 C1 C2 H2 120.083 1.50 +498 C3 C2 H2 120.112 1.50 +498 C2 C3 C4 120.577 1.50 +498 C2 C3 S7 119.712 1.50 +498 C4 C3 S7 119.712 1.50 +498 C3 C4 C5 119.805 1.50 +498 C3 C4 H4 120.112 1.50 +498 C5 C4 H4 120.083 1.50 +498 C4 C5 C6 119.448 1.50 +498 C4 C5 H5 120.264 1.50 +498 C6 C5 H5 120.288 1.50 +498 C1 C6 C5 120.916 1.50 +498 C1 C6 N11 119.542 1.50 +498 C5 C6 N11 119.542 1.50 +498 C3 S7 O8 107.403 1.50 +498 C3 S7 O9 107.403 1.50 +498 C3 S7 N10 108.409 1.50 +498 O8 S7 O9 119.006 1.50 +498 O8 S7 N10 107.150 1.50 +498 O9 S7 N10 107.150 1.50 +498 S7 N10 HN10 113.417 3.00 +498 S7 N10 HN1A 113.417 3.00 +498 HN10 N10 HN1A 116.246 3.00 +498 C6 N11 C12 130.178 2.08 +498 C6 N11 N15 119.994 1.50 +498 C12 N11 N15 109.828 3.00 +498 N11 C12 C13 106.056 1.50 +498 N11 C12 C19 124.823 2.92 +498 C13 C12 C19 129.121 3.00 +498 C12 C13 N14 109.311 3.00 +498 C12 C13 H13 125.287 3.00 +498 N14 C13 H13 125.402 1.50 +498 C15 C14 C18 108.000 1.50 +498 C15 C14 H14 126.000 2.30 +498 C18 C14 H14 126.000 2.30 +498 C13 N14 N15 108.015 1.50 +498 C14 C15 C16 108.000 1.50 +498 C14 C15 H15 126.000 2.30 +498 C16 C15 H15 126.000 2.30 +498 N11 N15 N14 106.790 1.50 +498 C15 C16 C17 108.000 1.50 +498 C15 C16 H16 126.000 2.30 +498 C17 C16 H16 126.000 2.30 +498 C16 C17 C18 108.000 1.50 +498 C16 C17 H17 126.000 2.30 +498 C18 C17 H17 126.000 2.30 +498 C14 C18 C17 108.000 1.50 +498 C14 C18 H18 126.000 2.30 +498 C17 C18 H18 126.000 2.30 +498 C12 C19 C20 126.159 3.00 +498 C12 C19 C23 126.159 3.00 +498 C20 C19 C23 107.682 2.33 +498 C19 C20 C21 108.153 1.50 +498 C19 C20 H20 124.872 1.91 +498 C21 C20 H20 126.976 2.30 +498 C20 C21 C22 108.006 1.50 +498 C20 C21 H21 125.997 2.30 +498 C22 C21 H21 125.997 2.30 +498 C21 C22 C23 108.006 1.50 +498 C21 C22 H22 125.997 2.30 +498 C23 C22 H22 125.997 2.30 +498 C19 C23 C22 108.153 1.50 +498 C19 C23 H23 124.872 1.91 +498 C22 C23 H23 126.976 2.30 +498 C19 RU1 C20 38.456 3.598 +498 C19 RU1 C21 64.366 3.069 +498 C19 RU1 C22 64.366 3.069 +498 C19 RU1 C23 38.456 3.598 +498 C19 RU1 C14 112.144 3.895 +498 C19 RU1 C15 126.204 5.731 +498 C19 RU1 C16 159.585 6.968 +498 C19 RU1 C17 159.585 6.968 +498 C19 RU1 C18 126.204 5.731 +498 C20 RU1 C21 38.456 3.598 +498 C20 RU1 C22 64.366 3.069 +498 C20 RU1 C23 64.366 3.069 +498 C20 RU1 C14 126.204 5.731 +498 C20 RU1 C15 112.144 3.895 +498 C20 RU1 C16 126.204 5.731 +498 C20 RU1 C17 159.585 6.968 +498 C20 RU1 C18 159.585 6.968 +498 C21 RU1 C22 38.456 3.598 +498 C21 RU1 C23 64.366 3.069 +498 C21 RU1 C14 159.585 6.968 +498 C21 RU1 C15 126.204 5.731 +498 C21 RU1 C16 112.144 3.895 +498 C21 RU1 C17 126.204 5.731 +498 C21 RU1 C18 159.585 6.968 +498 C22 RU1 C23 38.456 3.598 +498 C22 RU1 C14 159.585 6.968 +498 C22 RU1 C15 159.585 6.968 +498 C22 RU1 C16 126.204 5.731 +498 C22 RU1 C17 112.144 3.895 +498 C22 RU1 C18 126.204 5.731 +498 C23 RU1 C14 126.204 5.731 +498 C23 RU1 C15 159.585 6.968 +498 C23 RU1 C16 159.585 6.968 +498 C23 RU1 C17 126.204 5.731 +498 C23 RU1 C18 112.144 3.895 +498 C14 RU1 C15 38.456 3.598 +498 C14 RU1 C16 64.366 3.069 +498 C14 RU1 C17 64.366 3.069 +498 C14 RU1 C18 38.456 3.598 +498 C15 RU1 C16 38.456 3.598 +498 C15 RU1 C17 64.366 3.069 +498 C15 RU1 C18 64.366 3.069 +498 C16 RU1 C17 38.456 3.598 +498 C16 RU1 C18 64.366 3.069 +498 C17 RU1 C18 38.456 3.598 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +498 const_44 C6 C1 C2 C3 0.000 0.0 1 +498 const_47 H1 C1 C2 H2 0.000 0.0 1 +498 const_64 C2 C1 C6 C5 0.000 0.0 1 +498 const_67 H1 C1 C6 N11 0.000 0.0 1 +498 const_sp2_sp2_1 C13 C12 N11 N15 0.000 0.0 1 +498 const_sp2_sp2_4 C19 C12 N11 C6 0.000 0.0 1 +498 const_72 C12 N11 N15 N14 0.000 0.0 1 +498 const_sp2_sp2_5 N11 C12 C13 N14 0.000 0.0 1 +498 const_sp2_sp2_8 C19 C12 C13 H13 0.000 0.0 1 +498 sp2_sp2_74 N11 C12 C19 C20 180.000 5.0 2 +498 sp2_sp2_77 C13 C12 C19 C23 180.000 5.0 2 +498 const_sp2_sp2_9 C12 C13 N14 N15 0.000 0.0 1 +498 const_12 C18 C14 C15 C16 0.000 0.0 1 +498 const_15 H14 C14 C15 H15 0.000 0.0 1 +498 const_78 C15 C14 C18 C17 0.000 0.0 1 +498 const_81 H14 C14 C18 H18 0.000 0.0 1 +498 const_11 C13 N14 N15 N11 0.000 0.0 1 +498 const_16 C14 C15 C16 C17 0.000 0.0 1 +498 const_19 H15 C15 C16 H16 0.000 0.0 1 +498 const_20 C15 C16 C17 C18 0.000 0.0 1 +498 const_23 H16 C16 C17 H17 0.000 0.0 1 +498 const_24 C16 C17 C18 C14 0.000 0.0 1 +498 const_27 H17 C17 C18 H18 0.000 0.0 1 +498 const_48 C1 C2 C3 C4 0.000 0.0 1 +498 const_51 H2 C2 C3 S7 0.000 0.0 1 +498 const_28 C23 C19 C20 C21 0.000 0.0 1 +498 const_31 C12 C19 C20 H20 0.000 0.0 1 +498 const_82 C20 C19 C23 C22 0.000 0.0 1 +498 const_85 C12 C19 C23 H23 0.000 0.0 1 +498 const_32 C19 C20 C21 C22 0.000 0.0 1 +498 const_35 H20 C20 C21 H21 0.000 0.0 1 +498 const_36 C20 C21 C22 C23 0.000 0.0 1 +498 const_39 H21 C21 C22 H22 0.000 0.0 1 +498 const_40 C21 C22 C23 C19 0.000 0.0 1 +498 const_43 H22 C22 C23 H23 0.000 0.0 1 +498 const_52 C2 C3 C4 C5 0.000 0.0 1 +498 const_55 S7 C3 C4 H4 0.000 0.0 1 +498 sp2_sp3_1 C2 C3 S7 O8 150.000 20.0 6 +498 const_56 C3 C4 C5 C6 0.000 0.0 1 +498 const_59 H4 C4 C5 H5 0.000 0.0 1 +498 const_60 C4 C5 C6 C1 0.000 0.0 1 +498 const_63 H5 C5 C6 N11 0.000 0.0 1 +498 sp2_sp2_68 C1 C6 N11 C12 180.000 5.0 2 +498 sp2_sp2_71 C5 C6 N11 N15 180.000 5.0 2 +498 sp3_sp3_2 HN10 N10 S7 O8 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +498 chir_1 S7 O8 O9 N10 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +498 plan-1 C1 0.020 +498 plan-1 C2 0.020 +498 plan-1 C3 0.020 +498 plan-1 C4 0.020 +498 plan-1 C5 0.020 +498 plan-1 C6 0.020 +498 plan-1 H1 0.020 +498 plan-1 H2 0.020 +498 plan-1 H4 0.020 +498 plan-1 H5 0.020 +498 plan-1 N11 0.020 +498 plan-1 S7 0.020 +498 plan-2 C12 0.020 +498 plan-2 C13 0.020 +498 plan-2 C19 0.020 +498 plan-2 C6 0.020 +498 plan-2 H13 0.020 +498 plan-2 N11 0.020 +498 plan-2 N14 0.020 +498 plan-2 N15 0.020 +498 plan-3 C14 0.020 +498 plan-3 C15 0.020 +498 plan-3 C16 0.020 +498 plan-3 C17 0.020 +498 plan-3 C18 0.020 +498 plan-3 H14 0.020 +498 plan-3 H15 0.020 +498 plan-3 H16 0.020 +498 plan-3 H17 0.020 +498 plan-3 H18 0.020 +498 plan-4 C12 0.020 +498 plan-4 C19 0.020 +498 plan-4 C20 0.020 +498 plan-4 C21 0.020 +498 plan-4 C22 0.020 +498 plan-4 C23 0.020 +498 plan-4 H20 0.020 +498 plan-4 H21 0.020 +498 plan-4 H22 0.020 +498 plan-4 H23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +498 ring-1 C1 YES +498 ring-1 C2 YES +498 ring-1 C3 YES +498 ring-1 C4 YES +498 ring-1 C5 YES +498 ring-1 C6 YES +498 ring-2 N11 YES +498 ring-2 C12 YES +498 ring-2 C13 YES +498 ring-2 N14 YES +498 ring-2 N15 YES +498 ring-3 C14 YES +498 ring-3 C15 YES +498 ring-3 C16 YES +498 ring-3 C17 YES +498 ring-3 C18 YES +498 ring-4 C19 YES +498 ring-4 C20 YES +498 ring-4 C21 YES +498 ring-4 C22 YES +498 ring-4 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +498 acedrg 289 "dictionary generator" +498 acedrg_database 12 "data source" +498 rdkit 2019.09.1 "Chemoinformatics tool" +498 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +498 servalcat 0.4.62 'optimization tool' diff --git a/4/4A6.cif b/4/4A6.cif new file mode 100644 index 0000000000..8c13f42ea6 --- /dev/null +++ b/4/4A6.cif @@ -0,0 +1,267 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4A6 4A6 "[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium" NON-POLYMER 24 10 . + +data_comp_4A6 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4A6 RU RU RU RU 0.00 -29.057 -20.783 24.932 +4A6 C1 C1 C CH3 0 -31.850 -19.541 23.458 +4A6 C2 C2 C CR6 0 -31.147 -20.677 24.167 +4A6 C3 C3 C CR16 0 -30.453 -21.642 23.460 +4A6 C4 C4 C CR16 0 -29.807 -22.683 24.104 +4A6 C5 C5 C CR6 0 -29.829 -22.797 25.494 +4A6 C6 C6 C CH1 0 -29.121 -23.941 26.235 +4A6 C7 C7 C CH3 0 -27.595 -23.925 26.051 +4A6 C8 C8 C CH3 0 -29.713 -25.322 25.910 +4A6 C9 C9 C CR16 0 -30.528 -21.822 26.199 +4A6 C10 C10 C CR16 0 -31.171 -20.784 25.546 +4A6 H1 H1 H H 0 -32.625 -19.260 23.974 +4A6 H2 H2 H H 0 -32.142 -19.832 22.578 +4A6 H3 H3 H H 0 -31.239 -18.791 23.362 +4A6 H5 H5 H H 0 -30.422 -21.589 22.518 +4A6 H4 H4 H H 0 -29.343 -23.326 23.592 +4A6 H6 H6 H H 0 -29.288 -23.786 27.202 +4A6 H7 H7 H H 0 -27.372 -24.143 25.130 +4A6 H8 H8 H H 0 -27.185 -24.577 26.646 +4A6 H9 H9 H H 0 -27.254 -23.040 26.262 +4A6 H10 H10 H H 0 -30.676 -25.298 26.035 +4A6 H11 H11 H H 0 -29.330 -25.992 26.502 +4A6 H12 H12 H H 0 -29.516 -25.556 24.986 +4A6 H13 H13 H H 0 -30.565 -21.867 27.141 +4A6 H14 H14 H H 0 -31.638 -20.137 26.050 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4A6 C1 C(C[6a]C[6a]2)(H)3 +4A6 C2 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +4A6 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4A6 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4A6 C5 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +4A6 C6 C(C[6a]C[6a]2)(CH3)2(H) +4A6 C7 C(CC[6a]CH)(H)3 +4A6 C8 C(CC[6a]CH)(H)3 +4A6 C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4A6 C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +4A6 H1 H(CC[6a]HH) +4A6 H2 H(CC[6a]HH) +4A6 H3 H(CC[6a]HH) +4A6 H5 H(C[6a]C[6a]2) +4A6 H4 H(C[6a]C[6a]2) +4A6 H6 H(CC[6a]CC) +4A6 H7 H(CCHH) +4A6 H8 H(CCHH) +4A6 H9 H(CCHH) +4A6 H10 H(CCHH) +4A6 H11 H(CCHH) +4A6 H12 H(CCHH) +4A6 H13 H(C[6a]C[6a]2) +4A6 H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4A6 C2 RU SING n 2.23 0.08 2.23 0.08 +4A6 C3 RU SING n 2.23 0.08 2.23 0.08 +4A6 C4 RU SING n 2.23 0.08 2.23 0.08 +4A6 C5 RU SING n 2.23 0.08 2.23 0.08 +4A6 C9 RU SING n 2.23 0.08 2.23 0.08 +4A6 C10 RU SING n 2.23 0.08 2.23 0.08 +4A6 C1 C2 SINGLE n 1.505 0.0200 1.505 0.0200 +4A6 C2 C3 DOUBLE y 1.382 0.0140 1.382 0.0140 +4A6 C2 C10 SINGLE y 1.382 0.0140 1.382 0.0140 +4A6 C3 C4 SINGLE y 1.384 0.0132 1.384 0.0132 +4A6 C4 C5 DOUBLE y 1.387 0.0120 1.387 0.0120 +4A6 C5 C6 SINGLE n 1.523 0.0118 1.523 0.0118 +4A6 C5 C9 SINGLE y 1.387 0.0120 1.387 0.0120 +4A6 C6 C7 SINGLE n 1.526 0.0144 1.526 0.0144 +4A6 C6 C8 SINGLE n 1.526 0.0144 1.526 0.0144 +4A6 C9 C10 DOUBLE y 1.384 0.0132 1.384 0.0132 +4A6 C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +4A6 C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +4A6 C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +4A6 C3 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +4A6 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +4A6 C6 H6 SINGLE n 1.092 0.0100 0.993 0.0145 +4A6 C7 H7 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C7 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C7 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C8 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C8 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C8 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +4A6 C9 H13 SINGLE n 1.085 0.0150 0.944 0.0143 +4A6 C10 H14 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4A6 C2 C1 H1 109.565 1.50 +4A6 C2 C1 H2 109.565 1.50 +4A6 C2 C1 H3 109.565 1.50 +4A6 H1 C1 H2 109.334 1.91 +4A6 H1 C1 H3 109.334 1.91 +4A6 H2 C1 H3 109.334 1.91 +4A6 C1 C2 C3 121.074 1.75 +4A6 C1 C2 C10 121.074 1.75 +4A6 C3 C2 C10 117.851 1.50 +4A6 C2 C3 C4 121.194 1.50 +4A6 C2 C3 H5 119.278 1.50 +4A6 C4 C3 H5 119.528 1.50 +4A6 C3 C4 C5 120.951 1.50 +4A6 C3 C4 H4 119.591 1.50 +4A6 C5 C4 H4 119.452 1.50 +4A6 C4 C5 C6 121.065 1.83 +4A6 C4 C5 C9 117.870 1.50 +4A6 C6 C5 C9 121.065 1.83 +4A6 C5 C6 C7 111.981 3.00 +4A6 C5 C6 C8 111.981 3.00 +4A6 C5 C6 H6 106.823 3.00 +4A6 C7 C6 C8 110.205 1.68 +4A6 C7 C6 H6 107.636 1.50 +4A6 C8 C6 H6 107.636 1.50 +4A6 C6 C7 H7 109.530 1.50 +4A6 C6 C7 H8 109.530 1.50 +4A6 C6 C7 H9 109.530 1.50 +4A6 H7 C7 H8 109.394 1.50 +4A6 H7 C7 H9 109.394 1.50 +4A6 H8 C7 H9 109.394 1.50 +4A6 C6 C8 H10 109.530 1.50 +4A6 C6 C8 H11 109.530 1.50 +4A6 C6 C8 H12 109.530 1.50 +4A6 H10 C8 H11 109.394 1.50 +4A6 H10 C8 H12 109.394 1.50 +4A6 H11 C8 H12 109.394 1.50 +4A6 C5 C9 C10 120.951 1.50 +4A6 C5 C9 H13 119.452 1.50 +4A6 C10 C9 H13 119.591 1.50 +4A6 C2 C10 C9 121.194 1.50 +4A6 C2 C10 H14 119.278 1.50 +4A6 C9 C10 H14 119.528 1.50 +4A6 C2 RU C3 36.714 5.0 +4A6 C2 RU C9 66.696 5.0 +4A6 C2 RU C4 66.908 5.0 +4A6 C2 RU C5 79.03 5.0 +4A6 C2 RU C10 37.062 5.0 +4A6 C3 RU C9 78.435 5.0 +4A6 C3 RU C4 37.274 5.0 +4A6 C3 RU C5 66.781 5.0 +4A6 C3 RU C10 66.741 5.0 +4A6 C9 RU C4 66.591 5.0 +4A6 C9 RU C5 36.94 5.0 +4A6 C9 RU C10 37.585 5.0 +4A6 C4 RU C5 37.047 5.0 +4A6 C4 RU C10 79.63 5.0 +4A6 C5 RU C10 67.548 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4A6 sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +4A6 const_sp2_sp2_1 C10 C2 C3 C4 0.000 0.0 1 +4A6 const_sp2_sp2_4 C1 C2 C3 H5 0.000 0.0 1 +4A6 const_21 C9 C10 C2 C3 0.000 0.0 1 +4A6 const_24 H14 C10 C2 C1 0.000 0.0 1 +4A6 const_sp2_sp2_5 C2 C3 C4 C5 0.000 0.0 1 +4A6 const_sp2_sp2_8 H5 C3 C4 H4 0.000 0.0 1 +4A6 const_sp2_sp2_9 C3 C4 C5 C9 0.000 0.0 1 +4A6 const_12 H4 C4 C5 C6 0.000 0.0 1 +4A6 sp2_sp3_8 C4 C5 C6 C7 -90.000 20.0 6 +4A6 const_13 C4 C5 C9 C10 0.000 0.0 1 +4A6 const_16 C6 C5 C9 H13 0.000 0.0 1 +4A6 sp3_sp3_4 C8 C6 C7 H7 60.000 10.0 3 +4A6 sp3_sp3_10 C7 C6 C8 H10 180.000 10.0 3 +4A6 const_17 C2 C10 C9 C5 0.000 0.0 1 +4A6 const_20 H14 C10 C9 H13 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +4A6 chir_1 C6 C5 C7 C8 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +4A6 plan-1 C1 0.020 +4A6 plan-1 C10 0.020 +4A6 plan-1 C2 0.020 +4A6 plan-1 C3 0.020 +4A6 plan-1 C4 0.020 +4A6 plan-1 C5 0.020 +4A6 plan-1 C6 0.020 +4A6 plan-1 C9 0.020 +4A6 plan-1 H13 0.020 +4A6 plan-1 H14 0.020 +4A6 plan-1 H4 0.020 +4A6 plan-1 H5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4A6 ring-1 C2 YES +4A6 ring-1 C3 YES +4A6 ring-1 C4 YES +4A6 ring-1 C5 YES +4A6 ring-1 C9 YES +4A6 ring-1 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4A6 acedrg 289 "dictionary generator" +4A6 acedrg_database 12 "data source" +4A6 rdkit 2019.09.1 "Chemoinformatics tool" +4A6 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +4A6 servalcat 0.4.62 'optimization tool' diff --git a/4/4HE.cif b/4/4HE.cif new file mode 100644 index 0000000000..1aab01e64b --- /dev/null +++ b/4/4HE.cif @@ -0,0 +1,700 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4HE 4HE . NON-POLYMER 83 49 . + +data_comp_4HE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4HE FE FE FE FE 3.00 -0.978 -2.290 -15.719 +4HE O2D O2D O O 0 3.573 -8.581 -19.164 +4HE CGD CGD C C 0 2.366 -8.535 -18.846 +4HE O1D O1D O OC -1 1.605 -9.525 -18.841 +4HE CBD CBD C CH2 0 1.785 -7.185 -18.437 +4HE CAD CAD C CH2 0 2.027 -6.804 -16.979 +4HE C3D C3D C CR5 0 1.702 -5.366 -16.666 +4HE C2D C2D C CR5 0 2.570 -4.310 -16.671 +4HE CMD CMD C CH3 0 4.043 -4.382 -16.982 +4HE C4D C4D C CR5 0 0.462 -4.876 -16.311 +4HE CHA CHA C C1 0 -0.752 -5.571 -16.219 +4HE ND ND N NRD5 -1 0.555 -3.537 -16.125 +4HE C1D C1D C CR5 0 1.847 -3.186 -16.351 +4HE CHD CHD C C1 0 2.288 -1.864 -16.191 +4HE NB NB N NRD5 -1 -2.511 -1.168 -15.040 +4HE C4B C4B C CR5 0 -2.411 -0.051 -14.221 +4HE C3B C3B C CR5 0 -3.627 0.625 -14.178 +4HE CAB CAB C C1 0 -3.874 1.859 -13.391 +4HE CBB CBB C C2 0 -4.719 2.852 -13.554 +4HE C2B C2B C CR5 0 -4.528 -0.183 -14.918 +4HE CMB CMB C CH3 0 -5.994 0.082 -15.126 +4HE C1B C1B C CR5 0 -3.800 -1.245 -15.447 +4HE CHB CHB C C1 0 -4.258 -2.305 -16.242 +4HE NC NC N NRD5 0 0.369 -0.962 -14.999 +4HE C4C C4C C CR5 0 1.686 -0.836 -15.430 +4HE C3C C3C C CR5 0 2.221 0.369 -14.978 +4HE CAC CAC C C1 0 3.583 0.930 -15.144 +4HE CBC CBC C C2 0 4.446 0.823 -16.125 +4HE C2C C2C C CR5 0 1.198 0.969 -14.211 +4HE CMC CMC C CH3 0 1.296 2.305 -13.526 +4HE C1C C1C C CR5 0 0.093 0.127 -14.243 +4HE CHC CHC C C1 0 -1.170 0.358 -13.686 +4HE NA NA N NRD5 0 -2.325 -3.739 -16.128 +4HE C1A C1A C CR5 0 -2.036 -5.036 -16.389 +4HE C4A C4A C CR5 0 -3.630 -3.544 -16.451 +4HE C3A C3A C CR5 0 -4.157 -4.718 -16.930 +4HE CMA CMA C CH3 0 -5.568 -4.951 -17.405 +4HE C2A C2A C CR5 0 -3.154 -5.647 -16.920 +4HE CAA CAA C CH2 0 -3.251 -7.082 -17.375 +4HE CBA CBA C CH2 0 -3.716 -8.067 -16.305 +4HE CGA CGA C C 0 -2.607 -8.614 -15.410 +4HE O1A O1A O OC -1 -2.450 -8.094 -14.286 +4HE O2A O2A O O 0 -1.913 -9.555 -15.849 +4HE C1 C1 C CSP -1 -1.021 -1.589 -17.421 +4HE C2 C2 C CR16 0 -0.860 -2.418 -18.539 +4HE C3 C3 C CR16 0 -0.590 -1.883 -19.783 +4HE C4 C4 C CR6 0 -0.531 -0.493 -19.929 +4HE C5 C5 C CR16 0 -0.758 0.352 -18.836 +4HE C6 C6 C CR16 0 -1.025 -0.201 -17.599 +4HE CL1 CL1 CL CL 0 -0.185 0.189 -21.477 +4HE H2 H2 H H 0 0.815 -7.198 -18.604 +4HE H3 H3 H H 0 2.175 -6.488 -19.014 +4HE H4 H4 H H 0 2.964 -6.991 -16.755 +4HE H5 H5 H H 0 1.484 -7.391 -16.408 +4HE H6 H6 H H 0 4.377 -3.504 -17.225 +4HE H7 H7 H H 0 4.195 -4.988 -17.725 +4HE H8 H8 H H 0 4.525 -4.703 -16.202 +4HE H9 H9 H H 0 -0.698 -6.515 -16.199 +4HE H10 H10 H H 0 3.148 -1.668 -16.530 +4HE H11 H11 H H 0 -3.265 2.020 -12.688 +4HE H12 H12 H H 0 -4.716 3.574 -12.948 +4HE H13 H13 H H 0 -5.336 2.839 -14.267 +4HE H14 H14 H H 0 -6.358 0.539 -14.351 +4HE H15 H15 H H 0 -6.468 -0.756 -15.249 +4HE H16 H16 H H 0 -6.115 0.638 -15.913 +4HE H17 H17 H H 0 -5.130 -2.212 -16.598 +4HE H18 H18 H H 0 3.858 1.544 -14.481 +4HE H19 H19 H H 0 5.274 1.271 -16.073 +4HE H20 H20 H H 0 4.247 0.289 -16.876 +4HE H21 H21 H H 0 0.412 2.687 -13.413 +4HE H22 H22 H H 0 1.832 2.913 -14.062 +4HE H23 H23 H H 0 1.712 2.194 -12.655 +4HE H24 H24 H H 0 -1.208 0.992 -12.986 +4HE H25 H25 H H 0 -6.154 -4.257 -17.065 +4HE H26 H26 H H 0 -5.887 -5.810 -17.084 +4HE H27 H27 H H 0 -5.591 -4.942 -18.375 +4HE H28 H28 H H 0 -2.373 -7.375 -17.706 +4HE H29 H29 H H 0 -3.861 -7.143 -18.142 +4HE H30 H30 H H 0 -4.162 -8.825 -16.748 +4HE H31 H31 H H 0 -4.386 -7.623 -15.736 +4HE H33 H33 H H 0 -0.920 -3.355 -18.459 +4HE H34 H34 H H 0 -0.451 -2.452 -20.529 +4HE H35 H35 H H 0 -0.733 1.294 -18.943 +4HE H36 H36 H H 0 -1.198 0.376 -16.874 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4HE O2D O(CCO) +4HE CGD C(CCHH)(O)2 +4HE O1D O(CCO) +4HE CBD C(CC[5a]HH)(COO)(H)2 +4HE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +4HE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +4HE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +4HE CMD C(C[5a]C[5a]2)(H)3 +4HE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE CHA C(C[5a]C[5a]N[5a])2(H) +4HE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +4HE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE CHD C(C[5a]C[5a]N[5a])2(H) +4HE NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +4HE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +4HE CAB C(C[5a]C[5a]2)(CHH)(H) +4HE CBB C(CC[5a]H)(H)2 +4HE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +4HE CMB C(C[5a]C[5a]2)(H)3 +4HE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +4HE CHB C(C[5a]C[5a]N[5a])2(H) +4HE NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +4HE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +4HE CAC C(C[5a]C[5a]2)(CHH)(H) +4HE CBC C(CC[5a]H)(H)2 +4HE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +4HE CMC C(C[5a]C[5a]2)(H)3 +4HE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +4HE CHC C(C[5a]C[5a]N[5a])2(H) +4HE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +4HE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +4HE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +4HE CMA C(C[5a]C[5a]2)(H)3 +4HE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +4HE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +4HE CBA C(CC[5a]HH)(COO)(H)2 +4HE CGA C(CCHH)(O)2 +4HE O1A O(CCO) +4HE O2A O(CCO) +4HE C1 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +4HE C2 C[6](C[6]C[6]H)(C[6]C[6])(H){1|Cl<1>,1|C<3>,1|H<1>} +4HE C3 C[6](C[6]C[6]Cl)(C[6]C[6]H)(H){1|C<3>,1|H<1>} +4HE C4 C[6](C[6]C[6]H)2(Cl){1|C<2>,2|H<1>} +4HE C5 C[6](C[6]C[6]Cl)(C[6]C[6]H)(H){1|C<3>,1|H<1>} +4HE C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|Cl<1>,1|C<3>,1|H<1>} +4HE CL1 Cl(C[6]C[6]2) +4HE H2 H(CCCH) +4HE H3 H(CCCH) +4HE H4 H(CC[5a]CH) +4HE H5 H(CC[5a]CH) +4HE H6 H(CC[5a]HH) +4HE H7 H(CC[5a]HH) +4HE H8 H(CC[5a]HH) +4HE H9 H(CC[5a]2) +4HE H10 H(CC[5a]2) +4HE H11 H(CC[5a]C) +4HE H12 H(CCH) +4HE H13 H(CCH) +4HE H14 H(CC[5a]HH) +4HE H15 H(CC[5a]HH) +4HE H16 H(CC[5a]HH) +4HE H17 H(CC[5a]2) +4HE H18 H(CC[5a]C) +4HE H19 H(CCH) +4HE H20 H(CCH) +4HE H21 H(CC[5a]HH) +4HE H22 H(CC[5a]HH) +4HE H23 H(CC[5a]HH) +4HE H24 H(CC[5a]2) +4HE H25 H(CC[5a]HH) +4HE H26 H(CC[5a]HH) +4HE H27 H(CC[5a]HH) +4HE H28 H(CC[5a]CH) +4HE H29 H(CC[5a]CH) +4HE H30 H(CCCH) +4HE H31 H(CCCH) +4HE H33 H(C[6]C[6]2) +4HE H34 H(C[6]C[6]2) +4HE H35 H(C[6]C[6]2) +4HE H36 H(C[6]C[6]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4HE C1 FE SING n 1.76 0.04 1.76 0.04 +4HE NA FE SING n 1.99 0.03 1.99 0.03 +4HE ND FE SING n 1.99 0.03 1.99 0.03 +4HE FE NB SING n 1.99 0.03 1.99 0.03 +4HE FE NC SING n 1.99 0.03 1.99 0.03 +4HE C4 CL1 SINGLE n 1.726 0.0111 1.726 0.0111 +4HE O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +4HE C3 C4 DOUBLE n 1.384 0.0200 1.384 0.0200 +4HE C4 C5 SINGLE n 1.384 0.0200 1.384 0.0200 +4HE CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +4HE CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +4HE C2 C3 SINGLE n 1.376 0.0100 1.376 0.0100 +4HE CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +4HE C5 C6 DOUBLE n 1.376 0.0100 1.376 0.0100 +4HE C1 C2 DOUBLE n 1.371 0.0200 1.371 0.0200 +4HE C1 C6 SINGLE n 1.371 0.0200 1.371 0.0200 +4HE CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +4HE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +4HE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +4HE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +4HE C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +4HE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +4HE C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +4HE C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +4HE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +4HE C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +4HE C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +4HE CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +4HE C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +4HE C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +4HE NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +4HE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +4HE CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +4HE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +4HE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +4HE C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +4HE C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +4HE CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +4HE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +4HE C2B C1B DOUBLE y 1.379 0.0175 1.379 0.0175 +4HE NC C4C DOUBLE y 1.388 0.0142 1.388 0.0142 +4HE C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +4HE NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +4HE CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +4HE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +4HE CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +4HE C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +4HE CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +4HE C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +4HE C3B C2B SINGLE y 1.401 0.0200 1.401 0.0200 +4HE C3C C2C DOUBLE y 1.401 0.0200 1.401 0.0200 +4HE C2C C1C SINGLE y 1.379 0.0175 1.379 0.0175 +4HE C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +4HE C4B C3B DOUBLE y 1.388 0.0111 1.388 0.0111 +4HE C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +4HE C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +4HE C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +4HE CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +4HE CBD H2 SINGLE n 1.092 0.0100 0.985 0.0125 +4HE CBD H3 SINGLE n 1.092 0.0100 0.985 0.0125 +4HE CAD H4 SINGLE n 1.092 0.0100 0.983 0.0149 +4HE CAD H5 SINGLE n 1.092 0.0100 0.983 0.0149 +4HE CMD H6 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMD H7 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMD H8 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CHA H9 SINGLE n 1.085 0.0150 0.948 0.0107 +4HE CHD H10 SINGLE n 1.085 0.0150 0.948 0.0107 +4HE CAB H11 SINGLE n 1.085 0.0150 0.945 0.0100 +4HE CBB H12 SINGLE n 1.085 0.0150 0.943 0.0100 +4HE CBB H13 SINGLE n 1.085 0.0150 0.943 0.0100 +4HE CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMB H16 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CHB H17 SINGLE n 1.085 0.0150 0.948 0.0107 +4HE CAC H18 SINGLE n 1.085 0.0150 0.945 0.0100 +4HE CBC H19 SINGLE n 1.085 0.0150 0.943 0.0100 +4HE CBC H20 SINGLE n 1.085 0.0150 0.943 0.0100 +4HE CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMC H22 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMC H23 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CHC H24 SINGLE n 1.085 0.0150 0.948 0.0107 +4HE CMA H25 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMA H26 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CMA H27 SINGLE n 1.092 0.0100 0.971 0.0135 +4HE CAA H28 SINGLE n 1.092 0.0100 0.983 0.0149 +4HE CAA H29 SINGLE n 1.092 0.0100 0.983 0.0149 +4HE CBA H30 SINGLE n 1.092 0.0100 0.985 0.0125 +4HE CBA H31 SINGLE n 1.092 0.0100 0.985 0.0125 +4HE C2 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +4HE C3 H34 SINGLE n 1.085 0.0150 0.949 0.0200 +4HE C5 H35 SINGLE n 1.085 0.0150 0.949 0.0200 +4HE C6 H36 SINGLE n 1.085 0.0150 0.944 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4HE O2D CGD O1D 124.063 1.82 +4HE O2D CGD CBD 117.968 3.00 +4HE O1D CGD CBD 117.968 3.00 +4HE CGD CBD CAD 114.716 3.00 +4HE CGD CBD H2 108.586 1.50 +4HE CGD CBD H3 108.586 1.50 +4HE CAD CBD H2 108.790 1.50 +4HE CAD CBD H3 108.790 1.50 +4HE H2 CBD H3 107.505 1.50 +4HE CBD CAD C3D 113.932 3.00 +4HE CBD CAD H4 108.631 1.50 +4HE CBD CAD H5 108.631 1.50 +4HE C3D CAD H4 109.001 1.50 +4HE C3D CAD H5 109.001 1.50 +4HE H4 CAD H5 107.419 2.31 +4HE CAD C3D C2D 125.990 1.50 +4HE CAD C3D C4D 125.377 3.00 +4HE C2D C3D C4D 108.632 3.00 +4HE C3D C2D CMD 124.744 3.00 +4HE C3D C2D C1D 108.632 3.00 +4HE CMD C2D C1D 126.624 1.50 +4HE C2D CMD H6 109.572 1.50 +4HE C2D CMD H7 109.572 1.50 +4HE C2D CMD H8 109.572 1.50 +4HE H6 CMD H7 109.322 1.87 +4HE H6 CMD H8 109.322 1.87 +4HE H7 CMD H8 109.322 1.87 +4HE C3D C4D CHA 128.506 3.00 +4HE C3D C4D ND 108.743 1.50 +4HE CHA C4D ND 122.751 3.00 +4HE C4D CHA C1A 124.237 3.00 +4HE C4D CHA H9 117.882 3.00 +4HE C1A CHA H9 117.882 3.00 +4HE C4D ND C1D 105.249 3.00 +4HE C2D C1D ND 108.743 1.50 +4HE C2D C1D CHD 128.506 3.00 +4HE ND C1D CHD 122.751 3.00 +4HE C1D CHD C4C 124.237 3.00 +4HE C1D CHD H10 117.882 3.00 +4HE C4C CHD H10 117.882 3.00 +4HE C1B NB C4B 105.796 3.00 +4HE NB C4B C3B 109.294 2.29 +4HE NB C4B CHC 121.757 3.00 +4HE C3B C4B CHC 128.949 3.00 +4HE C2B C3B C4B 107.432 3.00 +4HE C2B C3B CAB 125.770 3.00 +4HE C4B C3B CAB 126.798 3.00 +4HE C3B CAB CBB 127.109 3.00 +4HE C3B CAB H11 116.019 1.61 +4HE CBB CAB H11 116.872 2.59 +4HE CAB CBB H12 119.970 1.50 +4HE CAB CBB H13 119.970 1.50 +4HE H12 CBB H13 120.061 1.50 +4HE C1B C2B CMB 126.778 1.50 +4HE C1B C2B C3B 108.186 3.00 +4HE CMB C2B C3B 125.036 3.00 +4HE C2B CMB H14 109.572 1.50 +4HE C2B CMB H15 109.572 1.50 +4HE C2B CMB H16 109.572 1.50 +4HE H14 CMB H15 109.322 1.87 +4HE H14 CMB H16 109.322 1.87 +4HE H15 CMB H16 109.322 1.87 +4HE CHB C1B NB 122.477 3.00 +4HE CHB C1B C2B 128.232 3.00 +4HE NB C1B C2B 109.291 1.50 +4HE C4A CHB C1B 124.237 3.00 +4HE C4A CHB H17 117.882 3.00 +4HE C1B CHB H17 117.882 3.00 +4HE C4C NC C1C 105.796 3.00 +4HE CHD C4C NC 121.757 3.00 +4HE CHD C4C C3C 128.949 3.00 +4HE NC C4C C3C 109.294 2.29 +4HE C4C C3C CAC 126.798 3.00 +4HE C4C C3C C2C 107.432 3.00 +4HE CAC C3C C2C 125.770 3.00 +4HE CBC CAC C3C 127.109 3.00 +4HE CBC CAC H18 116.872 2.59 +4HE C3C CAC H18 116.019 1.61 +4HE CAC CBC H19 119.970 1.50 +4HE CAC CBC H20 119.970 1.50 +4HE H19 CBC H20 120.061 1.50 +4HE C3C C2C C1C 108.186 3.00 +4HE C3C C2C CMC 125.036 3.00 +4HE C1C C2C CMC 126.778 1.50 +4HE C2C CMC H21 109.572 1.50 +4HE C2C CMC H22 109.572 1.50 +4HE C2C CMC H23 109.572 1.50 +4HE H21 CMC H22 109.322 1.87 +4HE H21 CMC H23 109.322 1.87 +4HE H22 CMC H23 109.322 1.87 +4HE NC C1C C2C 109.291 1.50 +4HE NC C1C CHC 122.477 3.00 +4HE C2C C1C CHC 128.232 3.00 +4HE C1C CHC C4B 124.237 3.00 +4HE C1C CHC H24 117.882 3.00 +4HE C4B CHC H24 117.882 3.00 +4HE C1A NA C4A 105.249 3.00 +4HE C2A C1A CHA 128.506 3.00 +4HE C2A C1A NA 108.743 1.50 +4HE CHA C1A NA 122.751 3.00 +4HE C3A C4A NA 108.743 1.50 +4HE C3A C4A CHB 128.506 3.00 +4HE NA C4A CHB 122.751 3.00 +4HE CMA C3A C2A 124.744 3.00 +4HE CMA C3A C4A 126.624 1.50 +4HE C2A C3A C4A 108.632 3.00 +4HE C3A CMA H25 109.572 1.50 +4HE C3A CMA H26 109.572 1.50 +4HE C3A CMA H27 109.572 1.50 +4HE H25 CMA H26 109.322 1.87 +4HE H25 CMA H27 109.322 1.87 +4HE H26 CMA H27 109.322 1.87 +4HE CAA C2A C3A 125.990 1.50 +4HE CAA C2A C1A 125.377 3.00 +4HE C3A C2A C1A 108.632 3.00 +4HE C2A CAA CBA 113.932 3.00 +4HE C2A CAA H28 109.001 1.50 +4HE C2A CAA H29 109.001 1.50 +4HE CBA CAA H28 108.631 1.50 +4HE CBA CAA H29 108.631 1.50 +4HE H28 CAA H29 107.419 2.31 +4HE CAA CBA CGA 114.716 3.00 +4HE CAA CBA H30 108.790 1.50 +4HE CAA CBA H31 108.790 1.50 +4HE CGA CBA H30 108.586 1.50 +4HE CGA CBA H31 108.586 1.50 +4HE H30 CBA H31 107.505 1.50 +4HE CBA CGA O2A 117.968 3.00 +4HE CBA CGA O1A 117.968 3.00 +4HE O2A CGA O1A 124.063 1.82 +4HE C2 C1 C6 119.653 3.00 +4HE C3 C2 C1 120.030 2.62 +4HE C3 C2 H33 119.511 3.00 +4HE C1 C2 H33 120.459 3.00 +4HE C4 C3 C2 119.756 3.00 +4HE C4 C3 H34 120.215 3.00 +4HE C2 C3 H34 120.028 3.00 +4HE CL1 C4 C3 119.613 1.50 +4HE CL1 C4 C5 119.613 1.50 +4HE C3 C4 C5 120.774 1.50 +4HE C4 C5 C6 119.756 3.00 +4HE C4 C5 H35 120.215 3.00 +4HE C6 C5 H35 120.028 3.00 +4HE C5 C6 C1 120.030 2.62 +4HE C5 C6 H36 119.511 3.00 +4HE C1 C6 H36 120.459 3.00 +4HE NA FE ND 89.928 5.674 +4HE NA FE C1 90.521 3.746 +4HE NA FE NB 89.928 5.674 +4HE NA FE NC 175.096 7.507 +4HE ND FE C1 90.521 3.746 +4HE ND FE NB 175.096 7.507 +4HE ND FE NC 89.928 5.674 +4HE C1 FE NB 90.521 3.746 +4HE C1 FE NC 90.521 3.746 +4HE NB FE NC 89.928 5.674 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4HE const_67 C2D C1D ND C4D 0.000 0.0 1 +4HE sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 +4HE sp2_sp2_92 ND C1D CHD H10 180.000 5.0 2 +4HE sp2_sp2_97 C3C C4C CHD C1D 180.000 5.0 2 +4HE sp2_sp2_100 NC C4C CHD H10 180.000 5.0 2 +4HE const_101 C3B C4B NB C1B 0.000 0.0 1 +4HE const_15 C2B C1B NB C4B 0.000 0.0 1 +4HE const_25 C2B C3B C4B NB 0.000 0.0 1 +4HE const_28 CAB C3B C4B CHC 0.000 0.0 1 +4HE sp2_sp2_117 C3B C4B CHC C1C 180.000 5.0 2 +4HE sp2_sp2_120 NB C4B CHC H24 180.000 5.0 2 +4HE sp2_sp2_121 C2B C3B CAB CBB 180.000 5.0 2 +4HE sp2_sp2_124 C4B C3B CAB H11 180.000 5.0 2 +4HE const_21 C1B C2B C3B C4B 0.000 0.0 1 +4HE const_24 CMB C2B C3B CAB 0.000 0.0 1 +4HE sp2_sp2_125 C3B CAB CBB H12 180.000 5.0 2 +4HE sp2_sp2_128 H11 CAB CBB H13 180.000 5.0 2 +4HE sp2_sp3_37 C1B C2B CMB H14 150.000 20.0 6 +4HE const_17 NB C1B C2B C3B 0.000 0.0 1 +4HE const_20 CHB C1B C2B CMB 0.000 0.0 1 +4HE sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 +4HE sp2_sp2_93 C2B C1B CHB C4A 180.000 5.0 2 +4HE sp2_sp2_96 NB C1B CHB H17 180.000 5.0 2 +4HE sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 +4HE sp2_sp2_88 NA C4A CHB H17 180.000 5.0 2 +4HE const_45 C3C C4C NC C1C 0.000 0.0 1 +4HE const_103 C2C C1C NC C4C 0.000 0.0 1 +4HE const_47 C2C C3C C4C NC 0.000 0.0 1 +4HE const_50 CAC C3C C4C CHD 0.000 0.0 1 +4HE sp2_sp2_109 C4C C3C CAC CBC 180.000 5.0 2 +4HE sp2_sp2_112 C2C C3C CAC H18 180.000 5.0 2 +4HE const_51 C1C C2C C3C C4C 0.000 0.0 1 +4HE const_54 CMC C2C C3C CAC 0.000 0.0 1 +4HE sp2_sp2_105 C3C CAC CBC H19 180.000 5.0 2 +4HE sp2_sp2_108 H18 CAC CBC H20 180.000 5.0 2 +4HE sp2_sp3_43 C3C C2C CMC H21 150.000 20.0 6 +4HE const_55 NC C1C C2C C3C 0.000 0.0 1 +4HE const_58 CHC C1C C2C CMC 0.000 0.0 1 +4HE sp2_sp2_113 C2C C1C CHC C4B 180.000 5.0 2 +4HE sp2_sp2_116 NC C1C CHC H24 180.000 5.0 2 +4HE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +4HE const_83 C3A C4A NA C1A 0.000 0.0 1 +4HE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +4HE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +4HE const_11 C2A C3A C4A NA 0.000 0.0 1 +4HE const_14 CMA C3A C4A CHB 0.000 0.0 1 +4HE sp2_sp3_19 C2A C3A CMA H25 150.000 20.0 6 +4HE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +4HE const_10 CAA C2A C3A CMA 0.000 0.0 1 +4HE sp2_sp3_14 C3A C2A CAA CBA -90.000 20.0 6 +4HE sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +4HE sp2_sp3_32 O2A CGA CBA CAA 120.000 20.0 6 +4HE sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +4HE other_tor_1 C6 C1 C2 C3 0.000 20.0 1 +4HE other_tor_3 C2 C1 C6 C5 0.000 20.0 1 +4HE sp2_sp2_29 C1 C2 C3 C4 0.000 5.0 1 +4HE sp2_sp2_32 H33 C2 C3 H34 0.000 5.0 1 +4HE sp2_sp2_33 C2 C3 C4 C5 0.000 5.0 1 +4HE sp2_sp2_36 H34 C3 C4 CL1 0.000 5.0 1 +4HE sp2_sp2_37 C3 C4 C5 C6 0.000 5.0 1 +4HE sp2_sp2_40 CL1 C4 C5 H35 0.000 5.0 1 +4HE sp2_sp2_41 C4 C5 C6 C1 0.000 5.0 1 +4HE sp2_sp2_44 H35 C5 C6 H36 0.000 5.0 1 +4HE sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 +4HE const_59 C1D C2D C3D C4D 0.000 0.0 1 +4HE const_62 CMD C2D C3D CAD 0.000 0.0 1 +4HE const_71 C2D C3D C4D ND 0.000 0.0 1 +4HE const_74 CAD C3D C4D CHA 0.000 0.0 1 +4HE const_63 ND C1D C2D C3D 0.000 0.0 1 +4HE const_66 CHD C1D C2D CMD 0.000 0.0 1 +4HE sp2_sp3_25 C3D C2D CMD H6 150.000 20.0 6 +4HE const_69 C3D C4D ND C1D 0.000 0.0 1 +4HE sp2_sp2_75 C3D C4D CHA C1A 180.000 5.0 2 +4HE sp2_sp2_78 ND C4D CHA H9 180.000 5.0 2 +4HE sp2_sp2_79 C2A C1A CHA C4D 180.000 5.0 2 +4HE sp2_sp2_82 NA C1A CHA H9 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +4HE plan-1 C1D 0.020 +4HE plan-1 C2D 0.020 +4HE plan-1 C3D 0.020 +4HE plan-1 C4D 0.020 +4HE plan-1 CAD 0.020 +4HE plan-1 CHA 0.020 +4HE plan-1 CHD 0.020 +4HE plan-1 CMD 0.020 +4HE plan-1 ND 0.020 +4HE plan-2 C1B 0.020 +4HE plan-2 C2B 0.020 +4HE plan-2 C3B 0.020 +4HE plan-2 C4B 0.020 +4HE plan-2 CAB 0.020 +4HE plan-2 CHB 0.020 +4HE plan-2 CHC 0.020 +4HE plan-2 CMB 0.020 +4HE plan-2 NB 0.020 +4HE plan-3 C1C 0.020 +4HE plan-3 C2C 0.020 +4HE plan-3 C3C 0.020 +4HE plan-3 C4C 0.020 +4HE plan-3 CAC 0.020 +4HE plan-3 CHC 0.020 +4HE plan-3 CHD 0.020 +4HE plan-3 CMC 0.020 +4HE plan-3 NC 0.020 +4HE plan-4 C1A 0.020 +4HE plan-4 C2A 0.020 +4HE plan-4 C3A 0.020 +4HE plan-4 C4A 0.020 +4HE plan-4 CAA 0.020 +4HE plan-4 CHA 0.020 +4HE plan-4 CHB 0.020 +4HE plan-4 CMA 0.020 +4HE plan-4 NA 0.020 +4HE plan-5 CBD 0.020 +4HE plan-5 CGD 0.020 +4HE plan-5 O1D 0.020 +4HE plan-5 O2D 0.020 +4HE plan-6 C1A 0.020 +4HE plan-6 C4D 0.020 +4HE plan-6 CHA 0.020 +4HE plan-6 H9 0.020 +4HE plan-7 C1D 0.020 +4HE plan-7 C4C 0.020 +4HE plan-7 CHD 0.020 +4HE plan-7 H10 0.020 +4HE plan-8 C3B 0.020 +4HE plan-8 CAB 0.020 +4HE plan-8 CBB 0.020 +4HE plan-8 H11 0.020 +4HE plan-9 CAB 0.020 +4HE plan-9 CBB 0.020 +4HE plan-9 H12 0.020 +4HE plan-9 H13 0.020 +4HE plan-10 C1B 0.020 +4HE plan-10 C4A 0.020 +4HE plan-10 CHB 0.020 +4HE plan-10 H17 0.020 +4HE plan-11 C3C 0.020 +4HE plan-11 CAC 0.020 +4HE plan-11 CBC 0.020 +4HE plan-11 H18 0.020 +4HE plan-12 CAC 0.020 +4HE plan-12 CBC 0.020 +4HE plan-12 H19 0.020 +4HE plan-12 H20 0.020 +4HE plan-13 C1C 0.020 +4HE plan-13 C4B 0.020 +4HE plan-13 CHC 0.020 +4HE plan-13 H24 0.020 +4HE plan-14 CBA 0.020 +4HE plan-14 CGA 0.020 +4HE plan-14 O1A 0.020 +4HE plan-14 O2A 0.020 +4HE plan-15 C1 0.020 +4HE plan-15 C2 0.020 +4HE plan-15 C3 0.020 +4HE plan-15 H33 0.020 +4HE plan-16 C2 0.020 +4HE plan-16 C3 0.020 +4HE plan-16 C4 0.020 +4HE plan-16 H34 0.020 +4HE plan-17 C3 0.020 +4HE plan-17 C4 0.020 +4HE plan-17 C5 0.020 +4HE plan-17 CL1 0.020 +4HE plan-18 C4 0.020 +4HE plan-18 C5 0.020 +4HE plan-18 C6 0.020 +4HE plan-18 H35 0.020 +4HE plan-19 C1 0.020 +4HE plan-19 C5 0.020 +4HE plan-19 C6 0.020 +4HE plan-19 H36 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4HE ring-1 C3D YES +4HE ring-1 C2D YES +4HE ring-1 C4D YES +4HE ring-1 ND YES +4HE ring-1 C1D YES +4HE ring-2 NB YES +4HE ring-2 C4B YES +4HE ring-2 C3B YES +4HE ring-2 C2B YES +4HE ring-2 C1B YES +4HE ring-3 NC YES +4HE ring-3 C4C YES +4HE ring-3 C3C YES +4HE ring-3 C2C YES +4HE ring-3 C1C YES +4HE ring-4 NA YES +4HE ring-4 C1A YES +4HE ring-4 C4A YES +4HE ring-4 C3A YES +4HE ring-4 C2A YES +4HE ring-5 C1 NO +4HE ring-5 C2 NO +4HE ring-5 C3 NO +4HE ring-5 C4 NO +4HE ring-5 C5 NO +4HE ring-5 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4HE acedrg 289 "dictionary generator" +4HE acedrg_database 12 "data source" +4HE rdkit 2019.09.1 "Chemoinformatics tool" +4HE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +4HE servalcat 0.4.62 'optimization tool' diff --git a/4/4IR.cif b/4/4IR.cif new file mode 100644 index 0000000000..82a2d2a68d --- /dev/null +++ b/4/4IR.cif @@ -0,0 +1,647 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4IR 4IR . NON-POLYMER 82 40 . + +data_comp_4IR + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4IR IR1 IR1 IR IR 2.00 28.886 26.387 -16.013 +4IR CL1 CL1 CL CL -1 28.169 28.255 -15.990 +4IR C1 C1 C CR5 0 16.557 29.877 -7.910 +4IR N1 N1 N NH1 0 17.705 29.801 -7.213 +4IR O1 O1 O O 0 15.466 30.277 -7.478 +4IR S1 S1 S S2 0 18.275 26.659 -8.354 +4IR C2 C2 C CH1 0 18.801 29.241 -7.973 +4IR N2 N2 N NH1 0 16.803 29.450 -9.162 +4IR O2 O2 O O 0 18.810 25.479 -15.550 +4IR S2 S2 S S3 0 25.601 26.044 -16.636 +4IR C3 C3 C CH2 0 19.246 27.869 -7.466 +4IR N3 N3 N NH1 0 20.358 24.336 -14.309 +4IR O3 O3 O O 0 25.954 24.999 -17.551 +4IR C4 C4 C CH1 0 18.188 29.093 -9.391 +4IR N4 N4 N N31 0 26.774 26.093 -15.521 +4IR O4 O4 O O 0 25.454 27.378 -17.142 +4IR C5 C5 C CH1 0 18.456 27.629 -9.882 +4IR N5 N5 N N32 0 28.903 26.846 -13.927 +4IR C6 C6 C CH2 0 17.609 27.061 -11.024 +4IR C7 C7 C CH2 0 18.136 25.773 -11.669 +4IR C8 C8 C CH2 0 17.316 25.258 -12.862 +4IR C9 C9 C CH2 0 17.982 24.178 -13.713 +4IR C10 C10 C C 0 19.079 24.715 -14.614 +4IR C11 C11 C CR6 0 21.583 24.765 -14.887 +4IR C12 C12 C CR16 0 21.802 26.088 -15.266 +4IR C13 C13 C CR16 0 23.010 26.476 -15.803 +4IR C14 C14 C CR16 0 22.638 23.860 -14.982 +4IR C15 C15 C CR16 0 23.843 24.241 -15.534 +4IR C16 C16 C CR6 0 24.045 25.559 -15.920 +4IR C17 C17 C CR5 0 31.020 26.315 -16.399 +4IR C18 C18 C CR5 0 30.533 25.003 -16.121 +4IR C19 C19 C CR5 0 29.583 24.656 -17.132 +4IR C20 C20 C CR5 -1 29.473 25.763 -18.029 +4IR C21 C21 C CR5 0 30.360 26.790 -17.575 +4IR C22 C22 C CH3 0 32.031 27.083 -15.589 +4IR C23 C23 C CH3 0 30.937 24.117 -14.973 +4IR C24 C24 C CH3 0 28.856 23.339 -17.199 +4IR C25 C25 C CH3 0 28.631 25.894 -19.270 +4IR C26 C26 C CH3 0 30.556 28.107 -18.280 +4IR C27 C27 C CH2 0 26.556 26.087 -14.062 +4IR C28 C28 C CH2 0 27.845 26.074 -13.273 +4IR HN1 HN1 H H 0 17.761 30.054 -6.390 +4IR H2 H2 H H 0 19.562 29.870 -7.986 +4IR HN2 HN2 H H 0 16.181 29.419 -9.760 +4IR H3 H3 H H 0 20.211 27.733 -7.641 +4IR H3A H3A H H 0 19.088 27.792 -6.492 +4IR HN3 HN3 H H 0 20.452 23.666 -13.742 +4IR H4 H4 H H 0 18.600 29.741 -10.011 +4IR HN4 HN4 H H 0 27.492 25.710 -15.795 +4IR H5 H5 H H 0 19.415 27.578 -10.163 +4IR HN5 HN5 H H 0 28.793 27.704 -13.761 +4IR HN5A HN5A H H 0 29.685 26.615 -13.595 +4IR H6 H6 H H 0 17.530 27.747 -11.722 +4IR H6A H6A H H 0 16.706 26.889 -10.682 +4IR H7 H7 H H 0 18.165 25.066 -10.988 +4IR H7A H7A H H 0 19.061 25.925 -11.967 +4IR H8 H8 H H 0 17.100 26.020 -13.445 +4IR H8A H8A H H 0 16.466 24.906 -12.519 +4IR H9 H9 H H 0 17.296 23.756 -14.274 +4IR H9A H9A H H 0 18.347 23.484 -13.123 +4IR H12 H12 H H 0 21.109 26.716 -15.184 +4IR H13 H13 H H 0 23.132 27.364 -16.074 +4IR H14 H14 H H 0 22.506 22.965 -14.724 +4IR H15 H15 H H 0 24.536 23.616 -15.617 +4IR H22 H22 H H 0 32.588 27.618 -16.176 +4IR H22A H22A H H 0 32.599 26.471 -15.095 +4IR H22B H22B H H 0 31.570 27.667 -14.965 +4IR H23 H23 H H 0 30.170 23.618 -14.651 +4IR H23A H23A H H 0 31.284 24.653 -14.243 +4IR H23B H23B H H 0 31.623 23.496 -15.268 +4IR H24 H24 H H 0 28.111 23.397 -17.816 +4IR H24A H24A H H 0 28.513 23.106 -16.321 +4IR H24B H24B H H 0 29.466 22.646 -17.500 +4IR H25 H25 H H 0 28.105 26.709 -19.228 +4IR H25A H25A H H 0 28.029 25.139 -19.351 +4IR H25B H25B H H 0 29.207 25.925 -20.052 +4IR H26 H26 H H 0 30.746 27.951 -19.220 +4IR H26A H26A H H 0 31.301 28.591 -17.892 +4IR H26B H26B H H 0 29.754 28.646 -18.207 +4IR H27 H27 H H 0 26.036 25.295 -13.818 +4IR H27A H27A H H 0 26.042 26.881 -13.811 +4IR H28 H28 H H 0 27.678 26.448 -12.379 +4IR H28A H28A H H 0 28.144 25.144 -13.161 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4IR CL1 Cl +4IR C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +4IR N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +4IR O1 O(C[5]N[5]2) +4IR S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +4IR C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +4IR N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +4IR O2 O(CCN) +4IR S2 S(C[6a]C[6a]2)(NCH)(O)2 +4IR C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +4IR N3 N(C[6a]C[6a]2)(CCO)(H) +4IR O3 O(SC[6a]NO) +4IR C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +4IR N4 N(SC[6a]OO)(CCHH)(H) +4IR O4 O(SC[6a]NO) +4IR C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +4IR N5 N(CCHH)(H)2 +4IR C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +4IR C7 C(CC[5]HH)(CCHH)(H)2 +4IR C8 C(CCHH)2(H)2 +4IR C9 C(CCHH)(CNO)(H)2 +4IR C10 C(NC[6a]H)(CCHH)(O) +4IR C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +4IR C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +4IR C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +4IR C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +4IR C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +4IR C16 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +4IR C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C19 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C20 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C21 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +4IR C22 C(C[5a]C[5a]2)(H)3 +4IR C23 C(C[5a]C[5a]2)(H)3 +4IR C24 C(C[5a]C[5a]2)(H)3 +4IR C25 C(C[5a]C[5a]2)(H)3 +4IR C26 C(C[5a]C[5a]2)(H)3 +4IR C27 C(CHHN)(NHS)(H)2 +4IR C28 C(CHHN)(NHH)(H)2 +4IR HN1 H(N[5]C[5,5]C[5]) +4IR H2 H(C[5,5]C[5,5]C[5]N[5]) +4IR HN2 H(N[5]C[5,5]C[5]) +4IR H3 H(C[5]C[5,5]S[5]H) +4IR H3A H(C[5]C[5,5]S[5]H) +4IR HN3 H(NC[6a]C) +4IR H4 H(C[5,5]C[5,5]C[5]N[5]) +4IR HN4 H(NCS) +4IR H5 H(C[5]C[5,5]S[5]C) +4IR HN5 H(NCH) +4IR HN5A H(NCH) +4IR H6 H(CC[5]CH) +4IR H6A H(CC[5]CH) +4IR H7 H(CCCH) +4IR H7A H(CCCH) +4IR H8 H(CCCH) +4IR H8A H(CCCH) +4IR H9 H(CCCH) +4IR H9A H(CCCH) +4IR H12 H(C[6a]C[6a]2) +4IR H13 H(C[6a]C[6a]2) +4IR H14 H(C[6a]C[6a]2) +4IR H15 H(C[6a]C[6a]2) +4IR H22 H(CC[5a]HH) +4IR H22A H(CC[5a]HH) +4IR H22B H(CC[5a]HH) +4IR H23 H(CC[5a]HH) +4IR H23A H(CC[5a]HH) +4IR H23B H(CC[5a]HH) +4IR H24 H(CC[5a]HH) +4IR H24A H(CC[5a]HH) +4IR H24B H(CC[5a]HH) +4IR H25 H(CC[5a]HH) +4IR H25A H(CC[5a]HH) +4IR H25B H(CC[5a]HH) +4IR H26 H(CC[5a]HH) +4IR H26A H(CC[5a]HH) +4IR H26B H(CC[5a]HH) +4IR H27 H(CCHN) +4IR H27A H(CCHN) +4IR H28 H(CCHN) +4IR H28A H(CCHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4IR IR1 CL1 SING n 2.0 0.01 2.0 0.01 +4IR IR1 N4 SING n 2.01 0.06 2.01 0.06 +4IR IR1 N5 SING n 2.02 0.06 2.02 0.06 +4IR IR1 C21 SING n 2.17 0.03 2.17 0.03 +4IR IR1 C17 SING n 2.18 0.03 2.18 0.03 +4IR IR1 C18 SING n 2.17 0.03 2.17 0.03 +4IR IR1 C19 SING n 2.18 0.03 2.18 0.03 +4IR IR1 C20 SING n 2.18 0.03 2.18 0.03 +4IR C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +4IR C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +4IR C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +4IR N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +4IR S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +4IR S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +4IR C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +4IR C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +4IR N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +4IR O2 C10 DOUBLE n 1.234 0.0150 1.234 0.0150 +4IR S2 O3 DOUBLE n 1.435 0.0100 1.435 0.0100 +4IR S2 N4 SINGLE n 1.613 0.0103 1.613 0.0103 +4IR S2 O4 DOUBLE n 1.435 0.0100 1.435 0.0100 +4IR S2 C16 SINGLE n 1.775 0.0100 1.775 0.0100 +4IR N3 C10 SINGLE n 1.352 0.0131 1.352 0.0131 +4IR N3 C11 SINGLE n 1.414 0.0100 1.414 0.0100 +4IR C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +4IR N4 C27 SINGLE n 1.470 0.0100 1.470 0.0100 +4IR C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +4IR N5 C28 SINGLE n 1.467 0.0200 1.467 0.0200 +4IR C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +4IR C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +4IR C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +4IR C9 C10 SINGLE n 1.513 0.0100 1.513 0.0100 +4IR C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +4IR C11 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +4IR C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 +4IR C13 C16 DOUBLE y 1.387 0.0100 1.387 0.0100 +4IR C14 C15 DOUBLE y 1.379 0.0100 1.379 0.0100 +4IR C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +4IR C17 C18 SINGLE y 1.404 0.0200 1.404 0.0200 +4IR C17 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +4IR C17 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C18 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +4IR C18 C23 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C19 C20 SINGLE y 1.404 0.0200 1.404 0.0200 +4IR C19 C24 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C20 C21 SINGLE y 1.404 0.0200 1.404 0.0200 +4IR C20 C25 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C21 C26 SINGLE n 1.500 0.0100 1.500 0.0100 +4IR C27 C28 SINGLE n 1.508 0.0200 1.508 0.0200 +4IR N1 HN1 SINGLE n 1.013 0.0120 0.863 0.0172 +4IR C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +4IR N2 HN2 SINGLE n 1.013 0.0120 0.863 0.0172 +4IR C3 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +4IR C3 H3A SINGLE n 1.092 0.0100 0.990 0.0100 +4IR N3 HN3 SINGLE n 1.013 0.0120 0.879 0.0200 +4IR C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +4IR N4 HN4 SINGLE n 1.018 0.0520 0.857 0.0200 +4IR C5 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +4IR N5 HN5 SINGLE n 1.018 0.0520 0.881 0.0200 +4IR N5 HN5A SINGLE n 1.018 0.0520 0.881 0.0200 +4IR C6 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +4IR C6 H6A SINGLE n 1.092 0.0100 0.980 0.0163 +4IR C7 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +4IR C7 H7A SINGLE n 1.092 0.0100 0.982 0.0163 +4IR C8 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +4IR C8 H8A SINGLE n 1.092 0.0100 0.982 0.0161 +4IR C9 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +4IR C9 H9A SINGLE n 1.092 0.0100 0.981 0.0172 +4IR C12 H12 SINGLE n 1.085 0.0150 0.940 0.0200 +4IR C13 H13 SINGLE n 1.085 0.0150 0.937 0.0168 +4IR C14 H14 SINGLE n 1.085 0.0150 0.940 0.0200 +4IR C15 H15 SINGLE n 1.085 0.0150 0.937 0.0168 +4IR C22 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C22 H22A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C22 H22B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C23 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C23 H23A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C23 H23B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C24 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C24 H24A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C24 H24B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C25 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C25 H25A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C25 H25B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C26 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C26 H26A SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C26 H26B SINGLE n 1.092 0.0100 0.971 0.0135 +4IR C27 H27 SINGLE n 1.092 0.0100 0.979 0.0178 +4IR C27 H27A SINGLE n 1.092 0.0100 0.979 0.0178 +4IR C28 H28 SINGLE n 1.092 0.0100 0.983 0.0200 +4IR C28 H28A SINGLE n 1.092 0.0100 0.983 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4IR IR1 N5 C28 109.47 5.0 +4IR IR1 N5 HN5 109.47 5.0 +4IR IR1 N5 HN5A 109.47 5.0 +4IR N1 C1 O1 125.896 1.55 +4IR N1 C1 N2 108.208 1.50 +4IR O1 C1 N2 125.896 1.55 +4IR C1 N1 C2 113.758 1.58 +4IR C1 N1 HN1 121.984 3.00 +4IR C2 N1 HN1 124.258 3.00 +4IR C3 S1 C5 89.912 3.00 +4IR N1 C2 C3 114.000 3.00 +4IR N1 C2 C4 102.833 1.50 +4IR N1 C2 H2 110.185 1.50 +4IR C3 C2 C4 108.476 3.00 +4IR C3 C2 H2 110.608 1.50 +4IR C4 C2 H2 110.728 1.50 +4IR C1 N2 C4 113.758 1.58 +4IR C1 N2 HN2 121.984 3.00 +4IR C4 N2 HN2 124.258 3.00 +4IR O3 S2 N4 107.029 1.74 +4IR O3 S2 O4 119.639 1.50 +4IR O3 S2 C16 107.904 1.50 +4IR N4 S2 O4 107.029 1.74 +4IR N4 S2 C16 107.483 1.65 +4IR O4 S2 C16 107.904 1.50 +4IR S1 C3 C2 106.405 3.00 +4IR S1 C3 H3 110.460 1.50 +4IR S1 C3 H3A 110.460 1.50 +4IR C2 C3 H3 110.391 1.50 +4IR C2 C3 H3A 110.391 1.50 +4IR H3 C3 H3A 108.555 1.50 +4IR C10 N3 C11 127.435 2.24 +4IR C10 N3 HN3 116.528 2.57 +4IR C11 N3 HN3 116.038 3.00 +4IR C2 C4 N2 102.833 1.50 +4IR C2 C4 C5 108.461 1.50 +4IR C2 C4 H4 110.728 1.50 +4IR N2 C4 C5 114.000 3.00 +4IR N2 C4 H4 110.185 1.50 +4IR C5 C4 H4 110.742 1.50 +4IR S2 N4 C27 120.169 3.00 +4IR S2 N4 HN4 114.009 3.00 +4IR C27 N4 HN4 115.468 3.00 +4IR S1 C5 C4 104.439 3.00 +4IR S1 C5 C6 112.468 3.00 +4IR S1 C5 H5 107.905 1.50 +4IR C4 C5 C6 115.638 3.00 +4IR C4 C5 H5 108.008 1.50 +4IR C6 C5 H5 107.958 1.50 +4IR C28 N5 HN5 110.354 3.00 +4IR C28 N5 HN5A 110.354 3.00 +4IR HN5 N5 HN5A 108.079 3.00 +4IR C5 C6 C7 114.367 3.00 +4IR C5 C6 H6 108.636 1.50 +4IR C5 C6 H6A 108.636 1.50 +4IR C7 C6 H6 108.645 1.50 +4IR C7 C6 H6A 108.645 1.50 +4IR H6 C6 H6A 107.591 1.50 +4IR C6 C7 C8 112.579 3.00 +4IR C6 C7 H7 109.093 1.50 +4IR C6 C7 H7A 109.093 1.50 +4IR C8 C7 H7 108.661 1.50 +4IR C8 C7 H7A 108.661 1.50 +4IR H7 C7 H7A 107.572 1.94 +4IR C7 C8 C9 113.986 3.00 +4IR C7 C8 H8 108.606 1.80 +4IR C7 C8 H8A 108.606 1.80 +4IR C9 C8 H8 108.843 1.50 +4IR C9 C8 H8A 108.843 1.50 +4IR H8 C8 H8A 107.566 1.82 +4IR C8 C9 C10 113.762 2.73 +4IR C8 C9 H9 108.951 1.50 +4IR C8 C9 H9A 108.951 1.50 +4IR C10 C9 H9 108.881 1.50 +4IR C10 C9 H9A 108.881 1.50 +4IR H9 C9 H9A 107.827 1.56 +4IR O2 C10 N3 123.016 1.50 +4IR O2 C10 C9 122.344 1.50 +4IR N3 C10 C9 114.640 1.50 +4IR N3 C11 C12 120.345 3.00 +4IR N3 C11 C14 120.345 3.00 +4IR C12 C11 C14 119.310 1.50 +4IR C11 C12 C13 120.222 1.50 +4IR C11 C12 H12 119.778 1.50 +4IR C13 C12 H12 120.000 1.50 +4IR C12 C13 C16 119.906 1.50 +4IR C12 C13 H13 119.946 1.50 +4IR C16 C13 H13 120.147 1.50 +4IR C11 C14 C15 120.222 1.50 +4IR C11 C14 H14 119.778 1.50 +4IR C15 C14 H14 120.000 1.50 +4IR C14 C15 C16 119.906 1.50 +4IR C14 C15 H15 119.946 1.50 +4IR C16 C15 H15 120.147 1.50 +4IR S2 C16 C13 119.783 1.50 +4IR S2 C16 C15 119.783 1.50 +4IR C13 C16 C15 120.434 1.50 +4IR C18 C17 C21 108.000 1.50 +4IR C18 C17 C22 126.000 3.00 +4IR C21 C17 C22 126.000 3.00 +4IR C17 C18 C19 108.000 1.50 +4IR C17 C18 C23 126.000 3.00 +4IR C19 C18 C23 126.000 3.00 +4IR C18 C19 C20 108.000 1.50 +4IR C18 C19 C24 126.000 3.00 +4IR C20 C19 C24 126.000 3.00 +4IR C19 C20 C21 108.000 1.50 +4IR C19 C20 C25 126.000 3.00 +4IR C21 C20 C25 126.000 3.00 +4IR C17 C21 C20 108.000 1.50 +4IR C17 C21 C26 126.000 3.00 +4IR C20 C21 C26 126.000 3.00 +4IR C17 C22 H22 109.590 1.50 +4IR C17 C22 H22A 109.590 1.50 +4IR C17 C22 H22B 109.590 1.50 +4IR H22 C22 H22A 109.322 1.87 +4IR H22 C22 H22B 109.322 1.87 +4IR H22A C22 H22B 109.322 1.87 +4IR C18 C23 H23 109.590 1.50 +4IR C18 C23 H23A 109.590 1.50 +4IR C18 C23 H23B 109.590 1.50 +4IR H23 C23 H23A 109.322 1.87 +4IR H23 C23 H23B 109.322 1.87 +4IR H23A C23 H23B 109.322 1.87 +4IR C19 C24 H24 109.590 1.50 +4IR C19 C24 H24A 109.590 1.50 +4IR C19 C24 H24B 109.590 1.50 +4IR H24 C24 H24A 109.322 1.87 +4IR H24 C24 H24B 109.322 1.87 +4IR H24A C24 H24B 109.322 1.87 +4IR C20 C25 H25 109.590 1.50 +4IR C20 C25 H25A 109.590 1.50 +4IR C20 C25 H25B 109.590 1.50 +4IR H25 C25 H25A 109.322 1.87 +4IR H25 C25 H25B 109.322 1.87 +4IR H25A C25 H25B 109.322 1.87 +4IR C21 C26 H26 109.590 1.50 +4IR C21 C26 H26A 109.590 1.50 +4IR C21 C26 H26B 109.590 1.50 +4IR H26 C26 H26A 109.322 1.87 +4IR H26 C26 H26B 109.322 1.87 +4IR H26A C26 H26B 109.322 1.87 +4IR N4 C27 C28 112.327 1.97 +4IR N4 C27 H27 109.432 1.50 +4IR N4 C27 H27A 109.432 1.50 +4IR C28 C27 H27 109.005 1.50 +4IR C28 C27 H27A 109.005 1.50 +4IR H27 C27 H27A 108.601 1.50 +4IR N5 C28 C27 112.347 3.00 +4IR N5 C28 H28 109.017 2.84 +4IR N5 C28 H28A 109.017 2.84 +4IR C27 C28 H28 109.031 1.50 +4IR C27 C28 H28A 109.031 1.50 +4IR H28 C28 H28A 107.773 2.83 +4IR N4 IR1 C17 168.614 9.438 +4IR N4 IR1 C18 140.25 9.573 +4IR N4 IR1 C19 111.327 5.985 +4IR N4 IR1 C20 109.28 6.143 +4IR N4 IR1 C21 135.746 10.573 +4IR N4 IR1 N5 78.894 2.363 +4IR C17 IR1 C18 38.385 0.584 +4IR C17 IR1 C19 64.516 0.791 +4IR C17 IR1 C20 64.52 0.77 +4IR C17 IR1 C21 38.435 0.583 +4IR C17 IR1 N5 106.054 4.476 +4IR C18 IR1 C19 38.739 0.93 +4IR C18 IR1 C20 64.445 0.77 +4IR C18 IR1 C21 64.38 0.623 +4IR C18 IR1 N5 120.136 9.6 +4IR C19 IR1 C20 38.209 0.578 +4IR C19 IR1 C21 64.411 0.726 +4IR C19 IR1 N5 153.942 10.974 +4IR C20 IR1 C21 38.684 0.878 +4IR C20 IR1 N5 157.271 12.609 +4IR C21 IR1 N5 122.28 10.635 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4IR sp2_sp2_45 C9 C10 N3 C11 180.000 5.0 2 +4IR sp2_sp2_48 O2 C10 N3 HN3 180.000 5.0 2 +4IR sp2_sp2_49 C12 C11 N3 C10 180.000 5.0 2 +4IR sp2_sp2_52 C14 C11 N3 HN3 180.000 5.0 2 +4IR sp3_sp3_23 C2 C4 C5 C6 60.000 10.0 3 +4IR sp3_sp3_40 C28 C27 N4 S2 180.000 10.0 3 +4IR sp3_sp3_46 S1 C5 C6 C7 180.000 10.0 3 +4IR sp3_sp3_55 C27 C28 N5 HN5 180.000 10.0 3 +4IR sp3_sp3_61 C5 C6 C7 C8 180.000 10.0 3 +4IR sp3_sp3_70 C6 C7 C8 C9 180.000 10.0 3 +4IR sp3_sp3_79 C7 C8 C9 C10 180.000 10.0 3 +4IR sp2_sp2_37 N2 C1 N1 C2 0.000 5.0 1 +4IR sp2_sp2_40 O1 C1 N1 HN1 0.000 5.0 1 +4IR sp2_sp2_41 N1 C1 N2 C4 0.000 5.0 1 +4IR sp2_sp2_44 O1 C1 N2 HN2 0.000 5.0 1 +4IR sp2_sp3_20 O2 C10 C9 C8 120.000 20.0 6 +4IR const_sp2_sp2_1 C14 C11 C12 C13 0.000 0.0 1 +4IR const_sp2_sp2_4 N3 C11 C12 H12 0.000 0.0 1 +4IR const_53 C12 C11 C14 C15 0.000 0.0 1 +4IR const_56 N3 C11 C14 H14 0.000 0.0 1 +4IR const_sp2_sp2_5 C11 C12 C13 C16 0.000 0.0 1 +4IR const_sp2_sp2_8 H12 C12 C13 H13 0.000 0.0 1 +4IR const_sp2_sp2_9 C12 C13 C16 C15 0.000 0.0 1 +4IR const_12 H13 C13 C16 S2 0.000 0.0 1 +4IR const_17 C11 C14 C15 C16 0.000 0.0 1 +4IR const_20 H14 C14 C15 H15 0.000 0.0 1 +4IR const_13 C14 C15 C16 C13 0.000 0.0 1 +4IR const_16 H15 C15 C16 S2 0.000 0.0 1 +4IR const_21 C21 C17 C18 C19 0.000 0.0 1 +4IR const_24 C22 C17 C18 C23 0.000 0.0 1 +4IR const_57 C18 C17 C21 C20 0.000 0.0 1 +4IR const_60 C22 C17 C21 C26 0.000 0.0 1 +4IR sp2_sp3_25 C18 C17 C22 H22 150.000 20.0 6 +4IR const_25 C17 C18 C19 C20 0.000 0.0 1 +4IR const_28 C23 C18 C19 C24 0.000 0.0 1 +4IR sp2_sp3_31 C17 C18 C23 H23 150.000 20.0 6 +4IR sp2_sp3_2 C1 N1 C2 C3 120.000 20.0 6 +4IR const_29 C18 C19 C20 C21 0.000 0.0 1 +4IR const_32 C24 C19 C20 C25 0.000 0.0 1 +4IR sp2_sp3_37 C18 C19 C24 H24 150.000 20.0 6 +4IR const_33 C19 C20 C21 C17 0.000 0.0 1 +4IR const_36 C25 C20 C21 C26 0.000 0.0 1 +4IR sp2_sp3_43 C19 C20 C25 H25 150.000 20.0 6 +4IR sp2_sp3_49 C17 C21 C26 H26 150.000 20.0 6 +4IR sp3_sp3_88 N4 C27 C28 N5 180.000 10.0 3 +4IR sp3_sp3_32 C6 C5 S1 C3 60.000 10.0 3 +4IR sp3_sp3_10 C2 C3 S1 C5 60.000 10.0 3 +4IR sp3_sp3_1 N1 C2 C4 N2 60.000 10.0 3 +4IR sp3_sp3_16 N1 C2 C3 S1 180.000 10.0 3 +4IR sp2_sp3_7 C1 N2 C4 C2 0.000 20.0 6 +4IR sp3_sp3_38 C27 N4 S2 O3 180.000 10.0 3 +4IR sp2_sp3_13 C13 C16 S2 O3 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +4IR chir_1 C2 N1 C3 C4 negative +4IR chir_2 C4 N2 C5 C2 positive +4IR chir_3 C5 S1 C4 C6 positive +4IR chir_4 S2 O3 O4 N4 both +4IR chir_5 N4 S2 C27 HN4 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +4IR plan-1 C11 0.020 +4IR plan-1 C12 0.020 +4IR plan-1 C13 0.020 +4IR plan-1 C14 0.020 +4IR plan-1 C15 0.020 +4IR plan-1 C16 0.020 +4IR plan-1 H12 0.020 +4IR plan-1 H13 0.020 +4IR plan-1 H14 0.020 +4IR plan-1 H15 0.020 +4IR plan-1 N3 0.020 +4IR plan-1 S2 0.020 +4IR plan-2 C17 0.020 +4IR plan-2 C18 0.020 +4IR plan-2 C19 0.020 +4IR plan-2 C20 0.020 +4IR plan-2 C21 0.020 +4IR plan-2 C22 0.020 +4IR plan-2 C23 0.020 +4IR plan-2 C24 0.020 +4IR plan-2 C25 0.020 +4IR plan-2 C26 0.020 +4IR plan-3 C1 0.020 +4IR plan-3 N1 0.020 +4IR plan-3 N2 0.020 +4IR plan-3 O1 0.020 +4IR plan-4 C1 0.020 +4IR plan-4 C2 0.020 +4IR plan-4 HN1 0.020 +4IR plan-4 N1 0.020 +4IR plan-5 C1 0.020 +4IR plan-5 C4 0.020 +4IR plan-5 HN2 0.020 +4IR plan-5 N2 0.020 +4IR plan-6 C10 0.020 +4IR plan-6 C11 0.020 +4IR plan-6 HN3 0.020 +4IR plan-6 N3 0.020 +4IR plan-7 C10 0.020 +4IR plan-7 C9 0.020 +4IR plan-7 N3 0.020 +4IR plan-7 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4IR ring-1 S1 NO +4IR ring-1 C2 NO +4IR ring-1 C3 NO +4IR ring-1 C4 NO +4IR ring-1 C5 NO +4IR ring-2 C1 NO +4IR ring-2 N1 NO +4IR ring-2 C2 NO +4IR ring-2 N2 NO +4IR ring-2 C4 NO +4IR ring-3 C11 YES +4IR ring-3 C12 YES +4IR ring-3 C13 YES +4IR ring-3 C14 YES +4IR ring-3 C15 YES +4IR ring-3 C16 YES +4IR ring-4 C17 YES +4IR ring-4 C18 YES +4IR ring-4 C19 YES +4IR ring-4 C20 YES +4IR ring-4 C21 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4IR acedrg 287 "dictionary generator" +4IR acedrg_database 12 "data source" +4IR rdkit 2019.09.1 "Chemoinformatics tool" +4IR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +4IR servalcat 0.4.62 'optimization tool' diff --git a/4/4KV.cif b/4/4KV.cif new file mode 100644 index 0000000000..95579dcd1c --- /dev/null +++ b/4/4KV.cif @@ -0,0 +1,330 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4KV 4KV . NON-POLYMER 38 20 . + +data_comp_4KV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4KV PT1 PT1 PT PT 1.00 10.852 -10.375 0.867 +4KV O2 O2 O OH1 0 9.012 -11.586 3.537 +4KV C3 C3 C C 0 13.377 -10.638 -0.473 +4KV C4 C4 C CR6 0 14.359 -10.152 -1.487 +4KV C5 C5 C CR16 0 15.210 -11.069 -2.103 +4KV C6 C6 C CR6 0 16.136 -10.654 -3.050 +4KV C7 C7 C CR16 0 16.211 -9.315 -3.401 +4KV C8 C8 C CR16 0 15.367 -8.401 -2.802 +4KV C10 C10 C CH2 0 15.275 -12.074 3.751 +4KV C12 C12 C CH3 0 8.148 -9.316 2.483 +4KV C13 C13 C CH3 0 10.604 -9.449 3.626 +4KV O1 O1 O OC -1 12.168 -10.501 -0.720 +4KV C1 C1 C C 0 13.232 -12.169 1.581 +4KV C2 C2 C C1 0 13.902 -11.320 0.705 +4KV C9 C9 C CR16 0 14.446 -8.807 -1.855 +4KV C11 C11 C CH3 0 16.492 -12.803 4.151 +4KV S1 S1 S S1 0 11.572 -12.360 1.526 +4KV S2 S2 S S2 0 14.160 -13.110 2.745 +4KV S3 S3 S S3 1 9.512 -10.445 2.636 +4KV O3 O3 O OH1 0 16.989 -11.529 -3.667 +4KV CL1 CL1 CL CL -1 10.586 -9.048 -0.606 +4KV H1 H1 H H 0 8.744 -11.272 4.312 +4KV H2 H2 H H 0 15.162 -11.982 -1.864 +4KV H3 H3 H H 0 16.839 -9.031 -4.048 +4KV H4 H4 H H 0 15.422 -7.494 -3.042 +4KV H5 H5 H H 0 14.791 -11.779 4.551 +4KV H6 H6 H H 0 15.524 -11.283 3.228 +4KV H7 H7 H H 0 8.426 -8.554 1.964 +4KV H8 H8 H H 0 7.863 -9.027 3.357 +4KV H9 H9 H H 0 7.421 -9.763 2.037 +4KV H10 H10 H H 0 11.410 -9.945 3.803 +4KV H11 H11 H H 0 10.169 -9.229 4.457 +4KV H12 H12 H H 0 10.818 -8.642 3.147 +4KV H13 H13 H H 0 14.831 -11.243 0.844 +4KV H14 H14 H H 0 13.876 -8.173 -1.454 +4KV H15 H15 H H 0 17.057 -12.220 4.693 +4KV H16 H16 H H 0 16.982 -13.081 3.354 +4KV H17 H17 H H 0 16.243 -13.590 4.671 +4KV H18 H18 H H 0 16.897 -12.344 -3.407 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4KV O2 O(SCC)(H) +4KV C3 C(C[6a]C[6a]2)(CCH)(O) +4KV C4 C[6a](C[6a]C[6a]H)2(CCO){1|C<3>,1|H<1>,1|O<2>} +4KV C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +4KV C6 C[6a](C[6a]C[6a]H)2(OH){1|H<1>,2|C<3>} +4KV C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +4KV C8 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +4KV C10 C(CH3)(SC)(H)2 +4KV C12 C(SCO)(H)3 +4KV C13 C(SCO)(H)3 +4KV O1 O(CC[6a]C) +4KV C1 C(CCH)(SC)(S) +4KV C2 C(CC[6a]O)(CSS)(H) +4KV C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +4KV C11 C(CHHS)(H)3 +4KV S1 S(CCS) +4KV S2 S(CCHH)(CCS) +4KV S3 S(CH3)2(OH) +4KV O3 O(C[6a]C[6a]2)(H) +4KV CL1 Cl +4KV H1 H(OS) +4KV H2 H(C[6a]C[6a]2) +4KV H3 H(C[6a]C[6a]2) +4KV H4 H(C[6a]C[6a]2) +4KV H5 H(CCHS) +4KV H6 H(CCHS) +4KV H7 H(CHHS) +4KV H8 H(CHHS) +4KV H9 H(CHHS) +4KV H10 H(CHHS) +4KV H11 H(CHHS) +4KV H12 H(CHHS) +4KV H13 H(CCC) +4KV H14 H(C[6a]C[6a]2) +4KV H15 H(CCHH) +4KV H16 H(CCHH) +4KV H17 H(CCHH) +4KV H18 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4KV O1 PT1 SING n 2.02 0.06 2.02 0.06 +4KV PT1 S3 SING n 2.22 0.02 2.22 0.02 +4KV PT1 S1 SING n 2.22 0.02 2.22 0.02 +4KV PT1 CL1 SING n 2.0 0.01 2.0 0.01 +4KV C7 C8 DOUBLE y 1.380 0.0103 1.380 0.0103 +4KV C6 C7 SINGLE y 1.386 0.0100 1.386 0.0100 +4KV C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 +4KV C6 O3 SINGLE n 1.366 0.0100 1.366 0.0100 +4KV C5 C6 DOUBLE y 1.387 0.0100 1.387 0.0100 +4KV C4 C9 DOUBLE y 1.397 0.0148 1.397 0.0148 +4KV C4 C5 SINGLE y 1.391 0.0115 1.391 0.0115 +4KV C3 C4 SINGLE n 1.489 0.0100 1.489 0.0100 +4KV C3 O1 SINGLE n 1.233 0.0200 1.233 0.0200 +4KV C3 C2 DOUBLE n 1.443 0.0200 1.443 0.0200 +4KV C1 C2 SINGLE n 1.382 0.0200 1.382 0.0200 +4KV C1 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 +4KV C1 S2 SINGLE n 1.758 0.0200 1.758 0.0200 +4KV C12 S3 SINGLE n 1.776 0.0107 1.776 0.0107 +4KV O2 S3 SINGLE n 1.524 0.0200 1.524 0.0200 +4KV C13 S3 SINGLE n 1.776 0.0107 1.776 0.0107 +4KV C10 S2 SINGLE n 1.824 0.0100 1.824 0.0100 +4KV C10 C11 SINGLE n 1.474 0.0200 1.474 0.0200 +4KV O2 H1 SINGLE n 0.972 0.0180 0.875 0.0200 +4KV C5 H2 SINGLE n 1.085 0.0150 0.945 0.0135 +4KV C7 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +4KV C8 H4 SINGLE n 1.085 0.0150 0.940 0.0147 +4KV C10 H5 SINGLE n 1.092 0.0100 0.981 0.0174 +4KV C10 H6 SINGLE n 1.092 0.0100 0.981 0.0174 +4KV C12 H7 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C12 H8 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C12 H9 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C13 H10 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C13 H11 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C13 H12 SINGLE n 1.092 0.0100 0.963 0.0200 +4KV C2 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +4KV C9 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +4KV C11 H15 SINGLE n 1.092 0.0100 0.976 0.0140 +4KV C11 H16 SINGLE n 1.092 0.0100 0.976 0.0140 +4KV C11 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +4KV O3 H18 SINGLE n 0.966 0.0059 0.858 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4KV PT1 O1 C3 109.47 5.0 +4KV PT1 S1 C1 109.47 5.0 +4KV S3 O2 H1 109.882 1.50 +4KV C4 C3 O1 118.730 1.90 +4KV C4 C3 C2 117.564 3.00 +4KV O1 C3 C2 123.705 2.41 +4KV C9 C4 C5 119.182 1.50 +4KV C9 C4 C3 121.551 3.00 +4KV C5 C4 C3 119.267 3.00 +4KV C6 C5 C4 120.480 1.50 +4KV C6 C5 H2 119.853 1.50 +4KV C4 C5 H2 119.666 1.50 +4KV C7 C6 O3 120.240 3.00 +4KV C7 C6 C5 119.892 1.50 +4KV O3 C6 C5 119.868 3.00 +4KV C8 C7 C6 119.471 1.50 +4KV C8 C7 H3 120.375 1.50 +4KV C6 C7 H3 120.154 1.50 +4KV C7 C8 C9 120.536 1.50 +4KV C7 C8 H4 119.592 1.50 +4KV C9 C8 H4 119.872 1.50 +4KV S2 C10 C11 112.610 3.00 +4KV S2 C10 H5 108.423 1.50 +4KV S2 C10 H6 108.423 1.50 +4KV C11 C10 H5 109.399 1.50 +4KV C11 C10 H6 109.399 1.50 +4KV H5 C10 H6 108.192 2.42 +4KV S3 C12 H7 108.783 3.00 +4KV S3 C12 H8 108.783 3.00 +4KV S3 C12 H9 108.783 3.00 +4KV H7 C12 H8 109.591 1.50 +4KV H7 C12 H9 109.591 1.50 +4KV H8 C12 H9 109.591 1.50 +4KV S3 C13 H10 108.783 3.00 +4KV S3 C13 H11 108.783 3.00 +4KV S3 C13 H12 108.783 3.00 +4KV H10 C13 H11 109.591 1.50 +4KV H10 C13 H12 109.591 1.50 +4KV H11 C13 H12 109.591 1.50 +4KV C2 C1 S1 119.991 3.00 +4KV C2 C1 S2 118.567 3.00 +4KV S1 C1 S2 121.442 3.00 +4KV C3 C2 C1 126.906 3.00 +4KV C3 C2 H13 116.767 1.50 +4KV C1 C2 H13 116.327 1.50 +4KV C8 C9 C4 120.439 1.50 +4KV C8 C9 H14 119.767 1.50 +4KV C4 C9 H14 119.794 1.50 +4KV C10 C11 H15 109.479 1.50 +4KV C10 C11 H16 109.479 1.50 +4KV C10 C11 H17 109.479 1.50 +4KV H15 C11 H16 109.433 2.27 +4KV H15 C11 H17 109.433 2.27 +4KV H16 C11 H17 109.433 2.27 +4KV C1 S2 C10 109.471 3.00 +4KV C12 S3 O2 104.503 3.00 +4KV C12 S3 C13 98.755 1.50 +4KV O2 S3 C13 104.503 3.00 +4KV C6 O3 H18 109.970 3.00 +4KV O1 PT1 S1 90.0 5.0 +4KV O1 PT1 S3 180.0 5.0 +4KV S1 PT1 S3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4KV sp3_sp3_8 H1 O2 S3 C12 -60.000 10.0 3 +4KV sp2_sp2_35 S2 C1 C2 C3 180.000 5.0 2 +4KV sp2_sp2_38 S1 C1 C2 H13 180.000 5.0 2 +4KV sp2_sp2_31 C1 C2 C3 C4 180.000 5.0 2 +4KV sp2_sp2_34 H13 C2 C3 O1 180.000 5.0 2 +4KV sp2_sp2_27 C2 C3 C4 C9 180.000 5.0 2 +4KV sp2_sp2_30 O1 C3 C4 C5 180.000 5.0 2 +4KV const_sp2_sp2_1 C5 C4 C9 C8 0.000 0.0 1 +4KV const_sp2_sp2_4 C3 C4 C9 H14 0.000 0.0 1 +4KV const_23 C9 C4 C5 C6 0.000 0.0 1 +4KV const_26 C3 C4 C5 H2 0.000 0.0 1 +4KV const_17 C4 C5 C6 C7 0.000 0.0 1 +4KV const_20 H2 C5 C6 O3 0.000 0.0 1 +4KV sp2_sp2_21 C7 C6 O3 H18 180.000 5.0 2 +4KV const_13 C5 C6 C7 C8 0.000 0.0 1 +4KV const_16 O3 C6 C7 H3 0.000 0.0 1 +4KV const_sp2_sp2_9 C6 C7 C8 C9 0.000 0.0 1 +4KV const_12 H3 C7 C8 H4 0.000 0.0 1 +4KV const_sp2_sp2_5 C7 C8 C9 C4 0.000 0.0 1 +4KV const_sp2_sp2_8 H4 C8 C9 H14 0.000 0.0 1 +4KV sp3_sp3_18 S2 C10 C11 H15 180.000 10.0 3 +4KV sp3_sp3_15 C11 C10 S2 C1 180.000 10.0 3 +4KV sp3_sp3_1 H7 C12 S3 O2 180.000 10.0 3 +4KV sp3_sp3_9 H10 C13 S3 C12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +4KV chir_1 S3 O2 C12 C13 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +4KV plan-1 C3 0.020 +4KV plan-1 C4 0.020 +4KV plan-1 C5 0.020 +4KV plan-1 C6 0.020 +4KV plan-1 C7 0.020 +4KV plan-1 C8 0.020 +4KV plan-1 C9 0.020 +4KV plan-1 H14 0.020 +4KV plan-1 H2 0.020 +4KV plan-1 H3 0.020 +4KV plan-1 H4 0.020 +4KV plan-1 O3 0.020 +4KV plan-2 C2 0.020 +4KV plan-2 C3 0.020 +4KV plan-2 C4 0.020 +4KV plan-2 O1 0.020 +4KV plan-3 C1 0.020 +4KV plan-3 C2 0.020 +4KV plan-3 S1 0.020 +4KV plan-3 S2 0.020 +4KV plan-4 C1 0.020 +4KV plan-4 C2 0.020 +4KV plan-4 C3 0.020 +4KV plan-4 H13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +4KV ring-1 C4 YES +4KV ring-1 C5 YES +4KV ring-1 C6 YES +4KV ring-1 C7 YES +4KV ring-1 C8 YES +4KV ring-1 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4KV acedrg 289 "dictionary generator" +4KV acedrg_database 12 "data source" +4KV rdkit 2019.09.1 "Chemoinformatics tool" +4KV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +4KV servalcat 0.4.62 'optimization tool' diff --git a/4/4SM.cif b/4/4SM.cif index c6ea9e19b3..07d949b2b7 100644 --- a/4/4SM.cif +++ b/4/4SM.cif @@ -7,49 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4SM 4SM 'TETRATHIOMOLYBDATE ' NON-POLYMER 5 5 . +4SM 4SM 4sm NON-POLYMER 1 1 '.' data_comp_4SM +_chem_comp.id 4SM +_chem_comp.name TETRATHIOMOLYBDATE +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -2 +_chem_comp.pdbx_initial_date 2009-10-20 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 224.200 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 4SM +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 3K7R +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -4SM S4 S S1 0.000 0.000 0.000 0.000 -4SM MO1 MO MO 0.000 -2.112 0.000 -0.838 -4SM S1 S S1 -1.000 -3.211 -1.855 -0.121 -4SM S2 S S1 -1.000 -2.026 0.000 -3.108 -4SM S3 S S1 0.000 -3.211 1.855 -0.121 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -4SM S4 n/a MO1 START -4SM MO1 S4 S3 . -4SM S1 MO1 . . -4SM S2 MO1 . . -4SM S3 MO1 . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +4SM S1 S1 S S -1 1 N N N N N N 81.199 13.030 41.318 S1 4SM 1 +4SM MO1 MO1 MO MO 0 0 N N N N N N 79.975 11.881 42.759 MO1 4SM 2 +4SM S2 S2 S S -1 1 N N N N N N 78.679 10.489 41.618 S2 4SM 3 +4SM S3 S3 S S 0 1 N N N N N N 78.652 13.337 43.778 S3 4SM 4 +4SM S4 S4 S S 0 1 N N N N N N 81.209 10.827 44.219 S4 4SM 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4SM S1 MO1 single 2.225 0.020 2.225 0.020 -4SM S3 MO1 double 2.225 0.020 2.225 0.020 -4SM MO1 S4 double 2.225 0.020 2.225 0.020 -4SM S2 MO1 single 2.225 0.020 2.225 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +4SM S1 MO1 SING N N 1 2.18 0.04 2.18 0.04 +4SM MO1 S3 DOUB N N 2 2.18 0.04 2.18 0.04 +4SM MO1 S4 DOUB N N 3 2.18 0.04 2.18 0.04 +4SM S2 MO1 SING N N 4 2.18 0.04 2.18 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +4SM SMILES ACDLabs 11.02 "[S-][Mo]([S-])(=S)=S" +4SM SMILES_CANONICAL CACTVS 3.352 "[S-][Mo]([S-])(=S)=S" +4SM SMILES CACTVS 3.352 "[S-][Mo]([S-])(=S)=S" +4SM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[S-][Mo](=S)(=S)[S-]" +4SM SMILES "OpenEye OEToolkits" 1.7.0 "[S-][Mo](=S)(=S)[S-]" +4SM InChI InChI 1.03 InChI=1S/Mo.4S/q;;;2*-1 +4SM InChIKey InChI 1.03 CXVCSRUYMINUSF-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +4SM "SYSTEMATIC NAME" ACDLabs 11.02 disulfido(dithioxo)molybdenum +4SM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 bis(sulfanidyl)-bis(sulfanylidene)molybdenum + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +4SM 'Create component' 2009-10-20 RCSB +4SM 'Modify descriptor' 2011-06-04 RCSB + +_pdbe_chem_comp_drugbank_details.comp_id 4SM +_pdbe_chem_comp_drugbank_details.drugbank_id DB05088 +_pdbe_chem_comp_drugbank_details.type 'small molecule' +_pdbe_chem_comp_drugbank_details.name Tetrathiomolybdate +_pdbe_chem_comp_drugbank_details.description +"Tetrathiomolybdate is an oral, small-molecule, anticopper agent that is highly specific for lowering the levels of free copper in serum. COPREXA has completed pivotal clinical trials for the treatment of neurologic Wilson's disease. It is also developed for fibrotic disorders based upon the rationale that the fibrotic disease process is dependent upon the availability of free copper in the body." +_pdbe_chem_comp_drugbank_details.cas_number 16330-92-0 +_pdbe_chem_comp_drugbank_details.mechanism_of_action +'Tetrathiomolybdate has demonstrated the ability to inhibit fibrosis in a number of well established animal models through the sequestration of available copper and inhibition of key fibrotric cytokines, including secreted protein acid rich in cysteine (SPARC), NFkappaB, TGF-beta, FGF-2, IL-1, IL-6, IL-8, and connective tissue growth factor (CTGF).' + +loop_ +_pdbe_chem_comp_synonyms.comp_id +_pdbe_chem_comp_synonyms.name +_pdbe_chem_comp_synonyms.provenance +_pdbe_chem_comp_synonyms.type +4SM Thiomolybdate DrugBank ? +4SM 'Tiomolibdate ion' DrugBank ? +4SM Copexa DrugBank 'International brand' +4SM Coprexa DrugBank 'International brand' + +_pdbe_chem_comp_drugbank_targets.comp_id 4SM +_pdbe_chem_comp_drugbank_targets.drugbank_id DB05088 +_pdbe_chem_comp_drugbank_targets.name 'Amyloid beta A4 protein' +_pdbe_chem_comp_drugbank_targets.organism Humans +_pdbe_chem_comp_drugbank_targets.uniprot_id P05067 +_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown +_pdbe_chem_comp_drugbank_targets.ordinal 1 + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +4SM S1 S -0.747 -1.081 1 +4SM MO1 Mo -0.001 0.220 2 +4SM S2 S 0.753 -1.077 3 +4SM S3 S -1.302 0.966 4 +4SM S4 S 1.296 0.973 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +4SM S1 MO1 SINGLE NONE 1 +4SM MO1 S3 DOUBLE NONE 2 +4SM MO1 S4 DOUBLE NONE 3 +4SM S2 MO1 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id 4SM +_pdbe_chem_comp_rdkit_properties.exactmw 225.795 +_pdbe_chem_comp_rdkit_properties.amw 224.208 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 49.655 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.289 +_pdbe_chem_comp_rdkit_properties.CrippenMR 29.912 +_pdbe_chem_comp_rdkit_properties.chi0v 7.314 +_pdbe_chem_comp_rdkit_properties.chi1v 11.832 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.041 +_pdbe_chem_comp_rdkit_properties.chi1n 0.667 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.828 +_pdbe_chem_comp_rdkit_properties.kappa1 6.828 +_pdbe_chem_comp_rdkit_properties.kappa2 2.217 +_pdbe_chem_comp_rdkit_properties.kappa3 25.554 +_pdbe_chem_comp_rdkit_properties.Phi 3.028 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +4SM UniChem DrugBank DB05088 +4SM UniChem PDBe 4SM +4SM UniChem ChEBI 30703 +4SM UniChem fdasrs 91U3TGV99T +4SM UniChem 'PubChem TPHARMA' 49663731 +4SM UniChem 'Probes And Drugs' PD098425 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +4SM S1 2.098 1.137 -0.063 ETKDGv3 1 +4SM MO1 -0.008 -0.088 0.007 ETKDGv3 2 +4SM S2 -1.866 1.482 -0.148 ETKDGv3 3 +4SM S3 -0.089 -1.402 -1.569 ETKDGv3 4 +4SM S4 -0.136 -1.128 1.773 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +246,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4SM S4 MO1 S1 90.000 3.000 -4SM S4 MO1 S2 90.000 3.000 -4SM S4 MO1 S3 90.000 3.000 -4SM S1 MO1 S2 90.000 3.000 -4SM S1 MO1 S3 90.000 3.000 -4SM S2 MO1 S3 90.000 3.000 +4SM S1 MO1 S2 109.455 2.079 +4SM S1 MO1 S3 109.455 2.079 +4SM S1 MO1 S4 109.455 2.079 +4SM S2 MO1 S3 109.455 2.079 +4SM S2 MO1 S4 109.455 2.079 +4SM S3 MO1 S4 109.455 2.079 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -4SM chir_01 MO1 S4 S1 S2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +4SM servalcat 0.4.62 'optimization tool' diff --git a/4/4WV.cif b/4/4WV.cif new file mode 100644 index 0000000000..d701f6b336 --- /dev/null +++ b/4/4WV.cif @@ -0,0 +1,183 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4WV 4WV bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+) NON-POLYMER 19 15 . + +data_comp_4WV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4WV FE2 FE2 FE FE 7.00 16.200 4.308 43.274 +4WV FE1 FE1 FE FE 7.00 16.747 6.155 42.377 +4WV O1 O1 O O2 0 16.977 3.603 40.188 +4WV C1 C1 C CH2 0 18.269 3.530 40.773 +4WV C2 C2 C CH2 0 15.605 3.924 40.019 +4WV C3 C3 C C -2 15.705 7.612 42.116 +4WV C4 C4 C C -1 18.133 7.183 42.925 +4WV C5 C5 C C -2 16.129 5.910 44.066 +4WV C6 C6 C C -1 14.638 4.116 44.080 +4WV C7 C7 C C -2 17.016 3.741 44.739 +4WV O7 O7 O O 0 17.695 3.292 45.896 +4WV O5 O5 O O 0 15.498 6.618 45.303 +4WV N6 N6 N NSP 0 13.546 3.999 44.679 +4WV S1 S1 S S1 -1 18.240 4.371 42.369 +4WV S2 S2 S S1 -1 15.044 4.872 41.447 +4WV O3 O3 O O 0 14.918 8.772 41.922 +4WV N4 N4 N NSP 0 19.106 7.877 43.292 +4WV H1 H1 H H 0 18.915 3.965 40.193 +4WV H2 H2 H H 0 18.516 2.601 40.904 +4WV H3 H3 H H 0 15.084 3.107 39.952 +4WV H4 H4 H H 0 15.489 4.456 39.215 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4WV O1 O(CHHS)2 +4WV C1 C(OC)(H)2(S) +4WV C2 C(OC)(H)2(S) +4WV C3 C(O) +4WV C4 C(N) +4WV C5 C(O) +4WV C6 C(N) +4WV C7 C(O) +4WV O7 O(C) +4WV O5 O(C) +4WV N6 N(C) +4WV S1 S(CHHO) +4WV S2 S(CHHO) +4WV O3 O(C) +4WV N4 N(C) +4WV H1 H(CHOS) +4WV H2 H(CHOS) +4WV H3 H(CHOS) +4WV H4 H(CHOS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4WV C3 FE1 SING n 1.81 0.02 1.81 0.02 +4WV C4 FE1 SING n 1.81 0.02 1.81 0.02 +4WV C5 FE2 SING n 1.77 0.03 1.77 0.03 +4WV C5 FE1 SING n 1.81 0.02 1.81 0.02 +4WV C6 FE2 SING n 1.77 0.03 1.77 0.03 +4WV C7 FE2 SING n 1.77 0.03 1.77 0.03 +4WV FE2 S1 SING n 2.23 0.02 2.23 0.02 +4WV FE2 S2 SING n 2.23 0.02 2.23 0.02 +4WV S1 FE1 SING n 2.33 0.02 2.33 0.02 +4WV S2 FE1 SING n 2.33 0.02 2.33 0.02 +4WV O1 C1 SINGLE n 1.425 0.0200 1.425 0.0200 +4WV O1 C2 SINGLE n 1.425 0.0200 1.425 0.0200 +4WV C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 +4WV C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 +4WV C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WV C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WV C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WV C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WV C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WV C1 H1 SINGLE n 1.092 0.0100 0.971 0.0165 +4WV C1 H2 SINGLE n 1.092 0.0100 0.971 0.0165 +4WV C2 H3 SINGLE n 1.092 0.0100 0.971 0.0165 +4WV C2 H4 SINGLE n 1.092 0.0100 0.971 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4WV FE1 C3 O3 180.00 5.0 +4WV FE1 C4 N4 180.00 5.0 +4WV FE1 C5 O5 180.00 5.0 +4WV FE1 S1 C1 109.47 5.0 +4WV FE1 S2 C2 109.47 5.0 +4WV FE2 C5 O5 180.00 5.0 +4WV FE2 C6 N6 180.00 5.0 +4WV FE2 C7 O7 180.00 5.0 +4WV FE2 S1 C1 109.47 5.0 +4WV FE2 S2 C2 109.47 5.0 +4WV C1 O1 C2 163.156 3.00 +4WV O1 C1 S1 109.521 1.65 +4WV O1 C1 H1 109.489 1.50 +4WV O1 C1 H2 109.489 1.50 +4WV S1 C1 H1 109.084 1.50 +4WV S1 C1 H2 109.084 1.50 +4WV H1 C1 H2 109.481 2.11 +4WV O1 C2 S2 109.521 1.65 +4WV O1 C2 H3 109.489 1.50 +4WV O1 C2 H4 109.489 1.50 +4WV S2 C2 H3 109.084 1.50 +4WV S2 C2 H4 109.084 1.50 +4WV H3 C2 H4 109.481 2.11 +4WV C3 FE1 C5 92.711 2.214 +4WV C3 FE1 S2 91.957 4.378 +4WV C3 FE1 C4 92.711 2.214 +4WV C3 FE1 S1 170.939 5.127 +4WV C5 FE1 S2 91.957 4.378 +4WV C5 FE1 C4 92.711 2.214 +4WV C5 FE1 S1 91.957 4.378 +4WV S2 FE1 C4 170.939 5.127 +4WV S2 FE1 S1 83.095 7.866 +4WV C4 FE1 S1 91.957 4.378 +4WV C5 FE2 C6 90.0 5.0 +4WV C5 FE2 S2 90.0 5.0 +4WV C5 FE2 C7 90.0 5.0 +4WV C5 FE2 S1 90.0 5.0 +4WV C6 FE2 S2 90.0 5.0 +4WV C6 FE2 C7 90.0 5.0 +4WV C6 FE2 S1 180.0 5.0 +4WV S2 FE2 C7 180.0 5.0 +4WV S2 FE2 S1 90.0 5.0 +4WV C7 FE2 S1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4WV sp3_sp3_1 S1 C1 O1 C2 180.000 10.0 3 +4WV sp3_sp3_4 S2 C2 O1 C1 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4WV acedrg 289 "dictionary generator" +4WV acedrg_database 12 "data source" +4WV rdkit 2019.09.1 "Chemoinformatics tool" +4WV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +4WV servalcat 0.4.62 'optimization tool' diff --git a/4/4WW.cif b/4/4WW.cif new file mode 100644 index 0000000000..373b1740d4 --- /dev/null +++ b/4/4WW.cif @@ -0,0 +1,194 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4WW 4WW "bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~]diiron(2+)" NON-POLYMER 21 15 . + +data_comp_4WW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4WW FE2 FE2 FE FE 7.00 12.045 5.027 41.256 +4WW FE1 FE1 FE FE 7.00 13.050 6.683 40.437 +4WW C2 C2 C CH2 0 12.350 4.398 38.012 +4WW C1 C1 C CH2 0 14.456 3.780 39.347 +4WW S1 S1 S S1 -1 14.221 4.722 40.869 +4WW C3 C3 C C -2 12.282 8.216 39.860 +4WW S2 S2 S S1 -1 11.506 5.519 39.148 +4WW O7 O7 O O 0 12.630 4.045 44.228 +4WW C7 C7 C C -2 12.368 4.486 42.910 +4WW C5 C5 C C -2 12.079 6.676 41.968 +4WW O5 O5 O O 0 11.629 7.471 43.047 +4WW C6 C6 C C -1 10.311 5.092 41.607 +4WW N6 N6 N NSP 0 9.087 5.152 41.855 +4WW O3 O3 O O 0 11.677 9.412 39.408 +4WW C4 C4 C C -1 14.412 7.592 41.209 +4WW N4 N4 N NSP 0 15.352 8.217 41.746 +4WW C10 C10 C CH2 0 13.133 3.334 38.756 +4WW H1 H1 H H 0 12.954 4.916 37.450 +4WW H2 H2 H H 0 11.684 3.968 37.449 +4WW H3 H3 H H 0 14.995 2.995 39.548 +4WW H4 H4 H H 0 14.932 4.335 38.704 +4WW H11 H11 H H 0 13.305 2.589 38.140 +4WW H12 H12 H H 0 12.570 2.987 39.483 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4WW C2 C(CCHH)(H)2(S) +4WW C1 C(CCHH)(H)2(S) +4WW S1 S(CCHH) +4WW C3 C(O) +4WW S2 S(CCHH) +4WW O7 O(C) +4WW C7 C(O) +4WW C5 C(O) +4WW O5 O(C) +4WW C6 C(N) +4WW N6 N(C) +4WW O3 O(C) +4WW C4 C(N) +4WW N4 N(C) +4WW C10 C(CHHS)2(H)2 +4WW H1 H(CCHS) +4WW H2 H(CCHS) +4WW H3 H(CCHS) +4WW H4 H(CCHS) +4WW H11 H(CCCH) +4WW H12 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4WW S1 FE2 SING n 2.23 0.02 2.23 0.02 +4WW S1 FE1 SING n 2.33 0.02 2.33 0.02 +4WW C3 FE1 SING n 1.81 0.02 1.81 0.02 +4WW S2 FE2 SING n 2.23 0.02 2.23 0.02 +4WW S2 FE1 SING n 2.33 0.02 2.33 0.02 +4WW C7 FE2 SING n 1.77 0.03 1.77 0.03 +4WW FE2 C5 SING n 1.77 0.03 1.77 0.03 +4WW FE2 C6 SING n 1.77 0.03 1.77 0.03 +4WW C5 FE1 SING n 1.81 0.02 1.81 0.02 +4WW FE1 C4 SING n 1.81 0.02 1.81 0.02 +4WW C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 +4WW C2 C10 SINGLE n 1.503 0.0200 1.503 0.0200 +4WW C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 +4WW C1 C10 SINGLE n 1.503 0.0200 1.503 0.0200 +4WW C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WW O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WW C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WW C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WW C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WW C2 H1 SINGLE n 1.092 0.0100 0.973 0.0153 +4WW C2 H2 SINGLE n 1.092 0.0100 0.973 0.0153 +4WW C1 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +4WW C1 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +4WW C10 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +4WW C10 H12 SINGLE n 1.092 0.0100 0.982 0.0163 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4WW FE2 S1 C1 109.47 5.0 +4WW FE2 S2 C2 109.47 5.0 +4WW FE2 C7 O7 180.00 5.0 +4WW FE2 C5 O5 180.00 5.0 +4WW FE2 C6 N6 180.00 5.0 +4WW FE1 S1 C1 109.47 5.0 +4WW FE1 C3 O3 180.00 5.0 +4WW FE1 S2 C2 109.47 5.0 +4WW FE1 C5 O5 180.00 5.0 +4WW FE1 C4 N4 180.00 5.0 +4WW S2 C2 C10 111.526 2.43 +4WW S2 C2 H1 109.084 1.50 +4WW S2 C2 H2 109.084 1.50 +4WW C10 C2 H1 109.541 1.50 +4WW C10 C2 H2 109.541 1.50 +4WW H1 C2 H2 110.842 3.00 +4WW S1 C1 C10 111.526 2.43 +4WW S1 C1 H3 109.084 1.50 +4WW S1 C1 H4 109.084 1.50 +4WW C10 C1 H3 109.541 1.50 +4WW C10 C1 H4 109.541 1.50 +4WW H3 C1 H4 110.842 3.00 +4WW C2 C10 C1 110.540 3.00 +4WW C2 C10 H11 108.779 1.50 +4WW C2 C10 H12 108.779 1.50 +4WW C1 C10 H11 108.779 1.50 +4WW C1 C10 H12 108.779 1.50 +4WW H11 C10 H12 107.650 1.50 +4WW C3 FE1 S2 91.957 4.378 +4WW C3 FE1 S1 170.939 5.127 +4WW C3 FE1 C5 92.711 2.214 +4WW C3 FE1 C4 92.711 2.214 +4WW S2 FE1 S1 83.095 7.866 +4WW S2 FE1 C5 91.957 4.378 +4WW S2 FE1 C4 170.939 5.127 +4WW S1 FE1 C5 91.957 4.378 +4WW S1 FE1 C4 91.957 4.378 +4WW C5 FE1 C4 92.711 2.214 +4WW S2 FE2 C6 90.0 5.0 +4WW S2 FE2 S1 90.0 5.0 +4WW S2 FE2 C7 180.0 5.0 +4WW S2 FE2 C5 90.0 5.0 +4WW C6 FE2 S1 180.0 5.0 +4WW C6 FE2 C7 90.0 5.0 +4WW C6 FE2 C5 90.0 5.0 +4WW S1 FE2 C7 90.0 5.0 +4WW S1 FE2 C5 90.0 5.0 +4WW C7 FE2 C5 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4WW sp3_sp3_1 C1 C10 C2 S2 180.000 10.0 3 +4WW sp3_sp3_10 S1 C1 C10 C2 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4WW acedrg 289 "dictionary generator" +4WW acedrg_database 12 "data source" +4WW rdkit 2019.09.1 "Chemoinformatics tool" +4WW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +4WW servalcat 0.4.62 'optimization tool' diff --git a/4/4WX.cif b/4/4WX.cif new file mode 100644 index 0000000000..84a9339b39 --- /dev/null +++ b/4/4WX.cif @@ -0,0 +1,183 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +4WX 4WX . NON-POLYMER 19 15 . + +data_comp_4WX + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4WX FE2 FE2 FE FE 7.00 16.267 4.569 43.476 +4WX FE1 FE1 FE FE 7.00 17.180 6.288 42.679 +4WX O7 O7 O O 0 17.153 3.382 46.294 +4WX C7 C7 C C -2 16.757 3.913 45.045 +4WX C5 C5 C C -2 16.359 6.168 44.292 +4WX O5 O5 O O 0 16.050 6.879 45.490 +4WX C6 C6 C C -1 14.577 4.581 44.000 +4WX N6 N6 N NSP 0 13.385 4.649 44.385 +4WX S1 S1 S S1 -1 18.405 4.324 42.884 +4WX S2 S2 S S1 -1 15.491 5.226 41.489 +4WX C3 C3 C C -2 16.361 7.853 42.286 +4WX O3 O3 O O 0 15.718 9.076 41.985 +4WX C4 C4 C C -1 18.609 7.154 43.374 +4WX N4 N4 N NSP 0 19.600 7.753 43.847 +4WX C2 C2 C CH2 0 16.146 4.224 40.140 +4WX S3 S3 S S2 0 16.996 2.790 40.802 +4WX C1 C1 C CH2 0 18.577 3.472 41.303 +4WX H7 H7 H H 0 16.766 4.759 39.618 +4WX H8 H8 H H 0 15.412 3.933 39.575 +4WX H9 H9 H H 0 19.225 2.755 41.398 +4WX H10 H10 H H 0 18.888 4.103 40.634 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +4WX O7 O(C) +4WX C7 C(O) +4WX C5 C(O) +4WX O5 O(C) +4WX C6 C(N) +4WX N6 N(C) +4WX S1 S(CHHS) +4WX S2 S(CHHS) +4WX C3 C(O) +4WX O3 O(C) +4WX C4 C(N) +4WX N4 N(C) +4WX C2 C(SC)(H)2(S) +4WX S3 S(CHHS)2 +4WX C1 C(SC)(H)2(S) +4WX H7 H(CHSS) +4WX H8 H(CHSS) +4WX H9 H(CHSS) +4WX H10 H(CHSS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4WX C7 FE2 SING n 1.77 0.03 1.77 0.03 +4WX FE2 C5 SING n 1.77 0.03 1.77 0.03 +4WX FE2 C6 SING n 1.77 0.03 1.77 0.03 +4WX FE2 S1 SING n 2.23 0.02 2.23 0.02 +4WX FE2 S2 SING n 2.23 0.02 2.23 0.02 +4WX C5 FE1 SING n 1.81 0.02 1.81 0.02 +4WX S1 FE1 SING n 2.33 0.02 2.33 0.02 +4WX S2 FE1 SING n 2.33 0.02 2.33 0.02 +4WX FE1 C3 SING n 1.81 0.02 1.81 0.02 +4WX FE1 C4 SING n 1.81 0.02 1.81 0.02 +4WX O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WX C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WX C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WX S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +4WX S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +4WX C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WX C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +4WX C2 S3 SINGLE n 1.793 0.0200 1.793 0.0200 +4WX S3 C1 SINGLE n 1.793 0.0200 1.793 0.0200 +4WX C2 H7 SINGLE n 1.092 0.0100 0.971 0.0165 +4WX C2 H8 SINGLE n 1.092 0.0100 0.971 0.0165 +4WX C1 H9 SINGLE n 1.092 0.0100 0.971 0.0165 +4WX C1 H10 SINGLE n 1.092 0.0100 0.971 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +4WX FE2 C7 O7 180.00 5.0 +4WX FE2 C5 O5 180.00 5.0 +4WX FE2 C6 N6 180.00 5.0 +4WX FE2 S1 C1 109.47 5.0 +4WX FE2 S2 C2 109.47 5.0 +4WX FE1 C5 O5 180.00 5.0 +4WX FE1 S1 C1 109.47 5.0 +4WX FE1 S2 C2 109.47 5.0 +4WX FE1 C3 O3 180.00 5.0 +4WX FE1 C4 N4 180.00 5.0 +4WX S2 C2 S3 109.471 3.00 +4WX S2 C2 H7 109.084 1.50 +4WX S2 C2 H8 109.084 1.50 +4WX S3 C2 H7 109.487 1.50 +4WX S3 C2 H8 109.487 1.50 +4WX H7 C2 H8 109.481 2.11 +4WX C2 S3 C1 101.799 3.00 +4WX S1 C1 S3 109.471 3.00 +4WX S1 C1 H9 109.084 1.50 +4WX S1 C1 H10 109.084 1.50 +4WX S3 C1 H9 109.487 1.50 +4WX S3 C1 H10 109.487 1.50 +4WX H9 C1 H10 109.481 2.11 +4WX S2 FE1 S1 83.095 7.866 +4WX S2 FE1 C3 91.957 4.378 +4WX S2 FE1 C5 91.957 4.378 +4WX S2 FE1 C4 170.939 5.127 +4WX S1 FE1 C3 170.939 5.127 +4WX S1 FE1 C5 91.957 4.378 +4WX S1 FE1 C4 91.957 4.378 +4WX C3 FE1 C5 92.711 2.214 +4WX C3 FE1 C4 92.711 2.214 +4WX C5 FE1 C4 92.711 2.214 +4WX C7 FE2 C5 90.0 5.0 +4WX C7 FE2 C6 90.0 5.0 +4WX C7 FE2 S2 180.0 5.0 +4WX C7 FE2 S1 90.0 5.0 +4WX C5 FE2 C6 90.0 5.0 +4WX C5 FE2 S2 90.0 5.0 +4WX C5 FE2 S1 90.0 5.0 +4WX C6 FE2 S2 90.0 5.0 +4WX C6 FE2 S1 180.0 5.0 +4WX S2 FE2 S1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +4WX sp3_sp3_1 S2 C2 S3 C1 180.000 10.0 3 +4WX sp3_sp3_4 S1 C1 S3 C2 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4WX acedrg 289 "dictionary generator" +4WX acedrg_database 12 "data source" +4WX rdkit 2019.09.1 "Chemoinformatics tool" +4WX servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +4WX servalcat 0.4.62 'optimization tool' diff --git a/5/50T.cif b/5/50T.cif new file mode 100644 index 0000000000..ddba6cae01 --- /dev/null +++ b/5/50T.cif @@ -0,0 +1,388 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +50T 50T "ADENOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 43 27 . + +data_comp_50T + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +50T VB VB V V 5.00 60.935 4.703 10.479 +50T C2 C2 C CR16 0 61.067 -7.736 10.345 +50T C4 C4 C CR56 0 61.360 -5.765 9.419 +50T C5 C5 C CR56 0 62.006 -6.307 8.325 +50T C6 C6 C CR6 0 62.165 -7.708 8.301 +50T C8 C8 C CR15 0 61.969 -4.181 7.989 +50T N1 N1 N NRD6 0 61.670 -8.405 9.355 +50T O3B O3B O O -1 61.138 5.052 12.068 +50T "O2'" O2' O OH1 0 61.513 -3.866 12.385 +50T O2B O2B O O -1 61.776 5.566 9.366 +50T "O3'" O3' O OH1 0 60.107 -1.521 12.523 +50T "C3'" C3' C CH1 0 61.175 -1.565 11.581 +50T "C4'" C4' C CH1 0 60.681 -1.040 10.221 +50T "C5'" C5' C CH2 0 61.607 -0.102 9.475 +50T "O5'" O5' O O2 0 61.680 1.167 10.164 +50T PA PA P P 0 62.642 2.367 9.651 +50T O1A O1A O O 0 64.057 1.808 9.596 +50T O2A O2A O OP -1 62.123 2.775 8.280 +50T O3A O3A O OP -1 62.508 3.467 10.696 +50T O1B O1B O O -1 59.818 3.567 10.078 +50T O4B O4B O O -1 59.564 6.160 10.471 +50T "C2'" C2' C CH1 0 61.660 -2.990 11.274 +50T "O4'" O4' O O2 0 60.449 -2.206 9.410 +50T N9 N9 N NR5 0 61.333 -4.404 9.206 +50T N7 N7 N NRD5 0 62.380 -5.317 7.442 +50T N6 N6 N NH2 0 62.767 -8.370 7.313 +50T N3 N3 N NRD6 0 60.861 -6.426 10.473 +50T "C1'" C1' C CH1 0 60.742 -3.403 10.115 +50T H2 H2 H H 0 60.740 -8.270 11.054 +50T H8 H8 H H 0 62.093 -3.333 7.596 +50T H3B H3B H H 0 60.473 4.732 12.522 +50T "H2'" H2' H H 0 61.908 -4.595 12.243 +50T H2B H2B H H 0 61.252 5.778 8.709 +50T "H3'" H3' H H 0 60.387 -1.690 13.298 +50T HB HB H H 0 61.933 -1.021 11.921 +50T "H4'" H4' H H 0 59.819 -0.570 10.355 +50T "H5'1" H5'1 H H 0 61.265 0.036 8.555 +50T "H5'2" H5'2 H H 0 62.513 -0.504 9.413 +50T H1B H1B H H 0 59.065 3.748 10.465 +50T H4B H4B H H 0 59.023 6.051 11.138 +50T HA HA H H 0 62.603 -2.974 10.967 +50T H61N H61N H H 0 62.841 -9.247 7.346 +50T H62N H62N H H 0 63.092 -7.929 6.623 +50T "H1'" H1' H H 0 59.897 -3.775 10.488 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +50T C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +50T C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +50T C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +50T C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +50T C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +50T N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +50T O3B O(H) +50T "O2'" O(C[5]C[5]2H)(H) +50T O2B O(H) +50T "O3'" O(C[5]C[5]2H)(H) +50T "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +50T "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +50T "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +50T "O5'" O(CC[5]HH)(PO3) +50T PA P(OC)(O)3 +50T O1A O(PO3) +50T O2A O(PO3) +50T O3A O(PO3) +50T O1B O(H) +50T O4B O(H) +50T "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +50T "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +50T N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +50T N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +50T N6 N(C[6a]C[5a,6a]N[6a])(H)2 +50T N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +50T "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +50T H2 H(C[6a]N[6a]2) +50T H8 H(C[5a]N[5a]2) +50T H3B H(O) +50T "H2'" H(OC[5]) +50T H2B H(O) +50T "H3'" H(OC[5]) +50T HB H(C[5]C[5]2O) +50T "H4'" H(C[5]C[5]O[5]C) +50T "H5'1" H(CC[5]HO) +50T "H5'2" H(CC[5]HO) +50T H1B H(O) +50T H4B H(O) +50T HA H(C[5]C[5]2O) +50T H61N H(NC[6a]H) +50T H62N H(NC[6a]H) +50T "H1'" H(C[5]N[5a]C[5]O[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +50T O3B VB SING n 1.64 0.03 1.64 0.03 +50T O2B VB SING n 1.64 0.03 1.64 0.03 +50T O3A VB SING n 2.0 0.04 2.0 0.04 +50T O1B VB SING n 1.64 0.03 1.64 0.03 +50T O4B VB SING n 2.0 0.04 2.0 0.04 +50T C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 +50T C2 N3 SINGLE y 1.332 0.0131 1.332 0.0131 +50T C4 C5 SINGLE y 1.387 0.0136 1.387 0.0136 +50T C4 N9 SINGLE y 1.392 0.0200 1.392 0.0200 +50T C4 N3 DOUBLE y 1.342 0.0140 1.342 0.0140 +50T C5 C6 DOUBLE y 1.410 0.0142 1.410 0.0142 +50T C5 N7 SINGLE y 1.369 0.0200 1.369 0.0200 +50T C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 +50T C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +50T C8 N9 SINGLE y 1.386 0.0200 1.386 0.0200 +50T N9 "C1'" SINGLE n 1.469 0.0200 1.469 0.0200 +50T C8 N7 DOUBLE y 1.317 0.0151 1.317 0.0151 +50T "O2'" "C2'" SINGLE n 1.421 0.0100 1.421 0.0100 +50T "O3'" "C3'" SINGLE n 1.422 0.0100 1.422 0.0100 +50T "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 +50T "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 +50T "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 +50T "C4'" "O4'" SINGLE n 1.438 0.0100 1.438 0.0100 +50T "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 +50T "O5'" PA SINGLE n 1.621 0.0100 1.621 0.0100 +50T PA O1A DOUBLE n 1.521 0.0200 1.521 0.0200 +50T PA O2A SINGLE n 1.521 0.0200 1.521 0.0200 +50T PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 +50T "C2'" "C1'" SINGLE n 1.532 0.0136 1.532 0.0136 +50T "O4'" "C1'" SINGLE n 1.420 0.0116 1.420 0.0116 +50T C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +50T C8 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +50T O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +50T "O2'" "H2'" SINGLE n 0.972 0.0180 0.839 0.0200 +50T O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +50T "O3'" "H3'" SINGLE n 0.972 0.0180 0.839 0.0200 +50T "C3'" HB SINGLE n 1.092 0.0100 0.991 0.0200 +50T "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +50T "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +50T "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +50T O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +50T O4B H4B SINGLE n 0.972 0.0180 0.866 0.0200 +50T "C2'" HA SINGLE n 1.092 0.0100 0.992 0.0200 +50T N6 H61N SINGLE n 1.013 0.0120 0.880 0.0200 +50T N6 H62N SINGLE n 1.013 0.0120 0.880 0.0200 +50T "C1'" "H1'" SINGLE n 1.092 0.0100 0.994 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +50T VB O3B H3B 109.47 5.0 +50T VB O2B H2B 109.47 5.0 +50T VB O3A PA 109.47 5.0 +50T VB O1B H1B 109.47 5.0 +50T VB O4B H4B 109.47 5.0 +50T N1 C2 N3 129.210 1.50 +50T N1 C2 H2 115.363 1.50 +50T N3 C2 H2 115.427 1.50 +50T C5 C4 N9 108.221 3.00 +50T C5 C4 N3 126.355 1.50 +50T N9 C4 N3 125.424 1.50 +50T C4 C5 C6 117.356 1.50 +50T C4 C5 N7 110.678 1.50 +50T C6 C5 N7 131.967 1.50 +50T C5 C6 N1 117.375 1.50 +50T C5 C6 N6 123.773 1.50 +50T N1 C6 N6 118.852 1.50 +50T N9 C8 N7 109.312 3.00 +50T N9 C8 H8 126.224 3.00 +50T N7 C8 H8 124.464 1.50 +50T C2 N1 C6 118.603 1.50 +50T "C2'" "O2'" "H2'" 109.217 3.00 +50T "C3'" "O3'" "H3'" 109.389 3.00 +50T "O3'" "C3'" "C4'" 110.713 3.00 +50T "O3'" "C3'" "C2'" 111.671 3.00 +50T "O3'" "C3'" HB 110.541 2.08 +50T "C4'" "C3'" "C2'" 102.593 1.50 +50T "C4'" "C3'" HB 110.577 3.00 +50T "C2'" "C3'" HB 110.454 1.85 +50T "C3'" "C4'" "C5'" 115.288 1.50 +50T "C3'" "C4'" "O4'" 105.318 1.50 +50T "C3'" "C4'" "H4'" 109.322 2.54 +50T "C5'" "C4'" "O4'" 109.154 1.50 +50T "C5'" "C4'" "H4'" 108.351 1.59 +50T "O4'" "C4'" "H4'" 109.120 1.50 +50T "C4'" "C5'" "O5'" 109.454 1.61 +50T "C4'" "C5'" "H5'1" 109.589 1.50 +50T "C4'" "C5'" "H5'2" 109.589 1.50 +50T "O5'" "C5'" "H5'1" 109.882 1.50 +50T "O5'" "C5'" "H5'2" 109.882 1.50 +50T "H5'1" "C5'" "H5'2" 108.471 1.50 +50T "C5'" "O5'" PA 120.200 3.00 +50T "O5'" PA O1A 105.989 3.00 +50T "O5'" PA O2A 105.989 3.00 +50T "O5'" PA O3A 105.989 3.00 +50T O1A PA O2A 112.951 3.00 +50T O1A PA O3A 112.951 3.00 +50T O2A PA O3A 112.951 3.00 +50T "O2'" "C2'" "C3'" 112.677 3.00 +50T "O2'" "C2'" "C1'" 110.814 3.00 +50T "O2'" "C2'" HA 110.904 1.50 +50T "C3'" "C2'" "C1'" 101.406 1.50 +50T "C3'" "C2'" HA 110.788 1.91 +50T "C1'" "C2'" HA 110.342 1.91 +50T "C4'" "O4'" "C1'" 109.502 2.85 +50T C4 N9 C8 107.851 1.50 +50T C4 N9 "C1'" 125.080 3.00 +50T C8 N9 "C1'" 125.080 3.00 +50T C5 N7 C8 103.938 1.50 +50T C6 N6 H61N 119.818 3.00 +50T C6 N6 H62N 119.818 3.00 +50T H61N N6 H62N 120.363 3.00 +50T C2 N3 C4 111.101 1.50 +50T N9 "C1'" "C2'" 115.551 3.00 +50T N9 "C1'" "O4'" 109.471 3.00 +50T N9 "C1'" "H1'" 110.596 3.00 +50T "C2'" "C1'" "O4'" 106.114 1.65 +50T "C2'" "C1'" "H1'" 109.222 1.50 +50T "O4'" "C1'" "H1'" 109.833 2.53 +50T O1B VB O3A 90.478 6.018 +50T O1B VB O2B 119.941 9.227 +50T O1B VB O4B 90.478 6.018 +50T O1B VB O3B 119.941 9.227 +50T O3A VB O2B 90.478 6.018 +50T O3A VB O4B 165.064 6.072 +50T O3A VB O3B 90.478 6.018 +50T O2B VB O4B 90.478 6.018 +50T O2B VB O3B 119.941 9.227 +50T O4B VB O3B 90.478 6.018 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +50T const_20 N1 C2 N3 C4 0.000 0.0 1 +50T const_sp2_sp2_1 N3 C2 N1 C6 0.000 0.0 1 +50T sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +50T sp3_sp3_35 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 +50T sp3_sp3_40 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +50T sp3_sp3_11 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +50T sp3_sp3_49 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +50T sp3_sp3_54 "C5'" "O5'" PA O1A 60.000 10.0 3 +50T const_sp2_sp2_9 N9 C4 C5 N7 0.000 0.0 1 +50T const_12 N3 C4 C5 C6 0.000 0.0 1 +50T sp2_sp2_22 C5 C4 N9 C8 0.000 20.0 2 +50T const_13 C5 C4 N3 C2 0.000 0.0 1 +50T sp3_sp3_20 N9 "C1'" "C2'" "O2'" -60.000 10.0 3 +50T sp3_sp3_14 N9 "C1'" "O4'" "C4'" -60.000 10.0 3 +50T sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 10.0 6 +50T const_15 C4 C5 N7 C8 0.000 0.0 1 +50T const_sp2_sp2_5 C4 C5 C6 N1 0.000 0.0 1 +50T const_sp2_sp2_8 N7 C5 C6 N6 0.000 0.0 1 +50T sp2_sp2_23 C5 C6 N6 H61N 180.000 5.0 2 +50T sp2_sp2_26 N1 C6 N6 H62N 180.000 5.0 2 +50T const_sp2_sp2_3 C5 C6 N1 C2 0.000 0.0 1 +50T sp2_sp2_19 N7 C8 N9 C4 0.000 20.0 2 +50T const_17 N9 C8 N7 C5 0.000 0.0 1 +50T sp3_sp3_25 "C3'" "C2'" "O2'" "H2'" 180.000 10.0 3 +50T sp3_sp3_28 "C4'" "C3'" "O3'" "H3'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +50T chir_1 "C3'" "O3'" "C4'" "C2'" positive +50T chir_2 "C4'" "O4'" "C3'" "C5'" negative +50T chir_3 "C2'" "O2'" "C1'" "C3'" negative +50T chir_4 "C1'" "O4'" N9 "C2'" negative +50T chir_5 PA "O5'" O2A O3A both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +50T plan-1 C2 0.020 +50T plan-1 C4 0.020 +50T plan-1 C5 0.020 +50T plan-1 C6 0.020 +50T plan-1 H2 0.020 +50T plan-1 N1 0.020 +50T plan-1 N3 0.020 +50T plan-1 N6 0.020 +50T plan-1 N7 0.020 +50T plan-1 N9 0.020 +50T plan-2 "C1'" 0.020 +50T plan-2 C4 0.020 +50T plan-2 C5 0.020 +50T plan-2 C6 0.020 +50T plan-2 C8 0.020 +50T plan-2 H8 0.020 +50T plan-2 N3 0.020 +50T plan-2 N7 0.020 +50T plan-2 N9 0.020 +50T plan-3 C6 0.020 +50T plan-3 H61N 0.020 +50T plan-3 H62N 0.020 +50T plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +50T ring-1 C2 YES +50T ring-1 C4 YES +50T ring-1 C5 YES +50T ring-1 C6 YES +50T ring-1 N1 YES +50T ring-1 N3 YES +50T ring-2 C3' NO +50T ring-2 C4' NO +50T ring-2 C2' NO +50T ring-2 O4' NO +50T ring-2 C1' NO +50T ring-3 C4 YES +50T ring-3 C5 YES +50T ring-3 C8 YES +50T ring-3 N9 YES +50T ring-3 N7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +50T acedrg 289 "dictionary generator" +50T acedrg_database 12 "data source" +50T rdkit 2019.09.1 "Chemoinformatics tool" +50T servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +50T servalcat 0.4.62 'optimization tool' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +50T DNA/RNA O2A OP3 +50T DNA/RNA PA P +50T DNA/RNA O1A OP1 +50T DNA/RNA O3A OP2 +50T DNA/RNA H3' HO3' diff --git a/5/51O.cif b/5/51O.cif new file mode 100644 index 0000000000..35590bc45b --- /dev/null +++ b/5/51O.cif @@ -0,0 +1,449 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +51O 51O Au(caffein-2-ylidene)2 NON-POLYMER 54 30 . + +data_comp_51O + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +51O AU AU AU AU 2.00 -3.541 0.294 -14.658 +51O O4 O4 O O 0 -5.303 0.314 -22.100 +51O C15 C15 C CR6 0 -4.674 0.285 -21.057 +51O N7 N7 N NR6 0 -3.292 0.498 -21.058 +51O C17 C17 C CH3 0 -2.695 0.755 -22.395 +51O C16 C16 C CR6 0 -2.431 0.497 -19.951 +51O O3 O3 O O 0 -1.210 0.699 -20.062 +51O C13 C13 C CR56 0 -3.119 0.239 -18.773 +51O N5 N5 N NH0 0 -2.628 0.167 -17.459 +51O C11 C11 C CH3 0 -1.687 -0.859 -17.020 +51O N8 N8 N NR6 0 -5.304 0.031 -19.846 +51O C18 C18 C CH3 0 -6.761 -0.183 -19.864 +51O C14 C14 C CR56 0 -4.518 0.017 -18.721 +51O N6 N6 N NH0 1 -4.780 -0.190 -17.355 +51O C12 C12 C CH3 0 -5.907 -0.873 -16.649 +51O C10 C10 C CSP -1 -3.709 0.307 -16.670 +51O C1 C1 C CSP -1 -3.292 0.292 -12.648 +51O N2 N2 N NH0 0 -2.276 0.851 -11.952 +51O C5 C5 C CR56 0 -2.499 0.401 -10.623 +51O C3 C3 C CH3 0 -1.007 0.710 -12.664 +51O N1 N1 N NH0 1 -4.368 0.382 -11.815 +51O C2 C2 C CH3 0 -5.711 0.887 -12.252 +51O C4 C4 C CR56 0 -3.876 0.076 -10.542 +51O N4 N4 N NR6 0 -4.456 -0.407 -9.397 +51O C8 C8 C CH3 0 -5.877 -0.763 -9.260 +51O C7 C7 C CR6 0 -3.637 -0.570 -8.290 +51O O2 O2 O O 0 -4.079 -0.993 -7.237 +51O N3 N3 N NR6 0 -2.284 -0.237 -8.410 +51O C9 C9 C CH3 0 -1.474 -0.446 -7.182 +51O C6 C6 C CR6 0 -1.625 0.256 -9.546 +51O O1 O1 O O 0 -0.409 0.517 -9.531 +51O H1 H1 H H 0 -1.754 0.983 -22.367 +51O H2 H2 H H 0 -3.151 1.498 -22.823 +51O H3 H3 H H 0 -2.797 -0.038 -22.948 +51O H4 H4 H H 0 -1.181 -0.527 -16.261 +51O H5 H5 H H 0 -1.078 -1.068 -17.748 +51O H6 H6 H H 0 -2.173 -1.660 -16.764 +51O H7 H7 H H 0 -7.002 -0.861 -19.217 +51O H8 H8 H H 0 -7.053 -0.478 -20.743 +51O H9 H9 H H 0 -7.211 0.650 -19.640 +51O H10 H10 H H 0 -5.617 -1.157 -15.767 +51O H11 H11 H H 0 -6.186 -1.650 -17.159 +51O H12 H12 H H 0 -6.654 -0.258 -16.561 +51O H13 H13 H H 0 -0.344 1.286 -12.250 +51O H14 H14 H H 0 -1.118 0.969 -13.593 +51O H15 H15 H H 0 -0.712 -0.214 -12.617 +51O H16 H16 H H 0 -6.391 0.226 -12.049 +51O H17 H17 H H 0 -5.704 1.055 -13.206 +51O H18 H18 H H 0 -5.913 1.712 -11.782 +51O H19 H19 H H 0 -5.993 -1.453 -8.584 +51O H20 H20 H H 0 -6.210 -1.101 -10.107 +51O H21 H21 H H 0 -6.385 0.027 -9.005 +51O H22 H22 H H 0 -1.871 0.037 -6.438 +51O H23 H23 H H 0 -0.555 -0.149 -7.258 +51O H24 H24 H H 0 -1.463 -1.393 -6.967 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +51O O4 O(C[6a]N[6a]2) +51O C15 C[6a](N[6a]C[5,6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|N<3>,1|O<1>} +51O N7 N[6a](C[6a]C[5,6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|N<3>} +51O C17 C(N[6a]C[6a]2)(H)3 +51O C16 C[6a](C[5,6a]C[5,6a]N[5])(N[6a]C[6a]C)(O){1|C<2>,1|C<4>,1|O<1>,2|N<3>} +51O O3 O(C[6a]C[5,6a]N[6a]) +51O C13 C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(N[5]C[5]C){1|C<3>,3|C<4>} +51O N5 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|O<1>,2|N<3>} +51O C11 C(N[5]C[5,6a]C[5])(H)3 +51O N8 N[6a](C[5,6a]C[5,6a]N[5])(C[6a]N[6a]O)(CH3){1|C<2>,1|C<3>,1|N<3>,2|C<4>} +51O C18 C(N[6a]C[5,6a]C[6a])(H)3 +51O C14 C[5,6a](C[5,6a]C[6a]N[5])(N[6a]C[6a]C)(N[5]C[5]C){1|C<4>,1|N<3>,2|O<1>} +51O N6 N[5](C[5,6a]C[5,6a]N[6a])(C[5]N[5])(CH3){2|C<3>,2|C<4>} +51O C12 C(N[5]C[5,6a]C[5])(H)3 +51O C10 C[5](N[5]C[5,6a]C)2{1|C<3>,1|N<3>} +51O C1 C[5](N[5]C[5,6a]C)2{1|C<3>,1|N<3>} +51O N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|O<1>,2|N<3>} +51O C5 C[5,6a](C[5,6a]N[6a]N[5])(C[6a]N[6a]O)(N[5]C[5]C){1|C<3>,3|C<4>} +51O C3 C(N[5]C[5,6a]C[5])(H)3 +51O N1 N[5](C[5,6a]C[5,6a]N[6a])(C[5]N[5])(CH3){2|C<3>,2|C<4>} +51O C2 C(N[5]C[5,6a]C[5])(H)3 +51O C4 C[5,6a](C[5,6a]C[6a]N[5])(N[6a]C[6a]C)(N[5]C[5]C){1|C<4>,1|N<3>,2|O<1>} +51O N4 N[6a](C[5,6a]C[5,6a]N[5])(C[6a]N[6a]O)(CH3){1|C<2>,1|C<3>,1|N<3>,2|C<4>} +51O C8 C(N[6a]C[5,6a]C[6a])(H)3 +51O C7 C[6a](N[6a]C[5,6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|N<3>,1|O<1>} +51O O2 O(C[6a]N[6a]2) +51O N3 N[6a](C[6a]C[5,6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|N<3>} +51O C9 C(N[6a]C[6a]2)(H)3 +51O C6 C[6a](C[5,6a]C[5,6a]N[5])(N[6a]C[6a]C)(O){1|C<2>,1|C<4>,1|O<1>,2|N<3>} +51O O1 O(C[6a]C[5,6a]N[6a]) +51O H1 H(CN[6a]HH) +51O H2 H(CN[6a]HH) +51O H3 H(CN[6a]HH) +51O H4 H(CN[5]HH) +51O H5 H(CN[5]HH) +51O H6 H(CN[5]HH) +51O H7 H(CN[6a]HH) +51O H8 H(CN[6a]HH) +51O H9 H(CN[6a]HH) +51O H10 H(CN[5]HH) +51O H11 H(CN[5]HH) +51O H12 H(CN[5]HH) +51O H13 H(CN[5]HH) +51O H14 H(CN[5]HH) +51O H15 H(CN[5]HH) +51O H16 H(CN[5]HH) +51O H17 H(CN[5]HH) +51O H18 H(CN[5]HH) +51O H19 H(CN[6a]HH) +51O H20 H(CN[6a]HH) +51O H21 H(CN[6a]HH) +51O H22 H(CN[6a]HH) +51O H23 H(CN[6a]HH) +51O H24 H(CN[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +51O C10 AU SING n 2.01 0.03 2.01 0.03 +51O AU C1 SING n 2.01 0.03 2.01 0.03 +51O N7 C17 SINGLE n 1.466 0.0200 1.466 0.0200 +51O O4 C15 DOUBLE n 1.217 0.0100 1.217 0.0100 +51O C15 N7 SINGLE y 1.395 0.0100 1.395 0.0100 +51O N7 C16 SINGLE y 1.396 0.0131 1.396 0.0131 +51O C15 N8 SINGLE y 1.378 0.0132 1.378 0.0132 +51O C16 O3 DOUBLE n 1.241 0.0191 1.241 0.0191 +51O C16 C13 SINGLE y 1.391 0.0123 1.391 0.0123 +51O N8 C18 SINGLE n 1.466 0.0100 1.466 0.0100 +51O N8 C14 SINGLE y 1.363 0.0104 1.363 0.0104 +51O C13 C14 DOUBLE y 1.423 0.0200 1.423 0.0200 +51O C13 N5 SINGLE n 1.410 0.0194 1.410 0.0194 +51O C14 N6 SINGLE n 1.365 0.0200 1.365 0.0200 +51O N5 C11 SINGLE n 1.457 0.0102 1.457 0.0102 +51O N5 C10 SINGLE n 1.343 0.0200 1.343 0.0200 +51O N6 C12 SINGLE n 1.483 0.0200 1.483 0.0200 +51O N6 C10 DOUBLE n 1.362 0.0113 1.362 0.0113 +51O C1 N2 SINGLE n 1.343 0.0200 1.343 0.0200 +51O C1 N1 DOUBLE n 1.362 0.0113 1.362 0.0113 +51O N2 C3 SINGLE n 1.457 0.0102 1.457 0.0102 +51O N2 C5 SINGLE n 1.410 0.0194 1.410 0.0194 +51O N1 C2 SINGLE n 1.483 0.0200 1.483 0.0200 +51O N1 C4 SINGLE n 1.365 0.0200 1.365 0.0200 +51O C5 C4 DOUBLE y 1.423 0.0200 1.423 0.0200 +51O C5 C6 SINGLE y 1.391 0.0123 1.391 0.0123 +51O C4 N4 SINGLE y 1.363 0.0104 1.363 0.0104 +51O C6 O1 DOUBLE n 1.241 0.0191 1.241 0.0191 +51O N3 C6 SINGLE y 1.396 0.0131 1.396 0.0131 +51O N4 C8 SINGLE n 1.466 0.0100 1.466 0.0100 +51O N4 C7 SINGLE y 1.378 0.0132 1.378 0.0132 +51O C7 N3 SINGLE y 1.395 0.0100 1.395 0.0100 +51O N3 C9 SINGLE n 1.466 0.0200 1.466 0.0200 +51O C7 O2 DOUBLE n 1.217 0.0100 1.217 0.0100 +51O C17 H1 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C17 H2 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C17 H3 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C11 H4 SINGLE n 1.092 0.0100 0.971 0.0162 +51O C11 H5 SINGLE n 1.092 0.0100 0.971 0.0162 +51O C11 H6 SINGLE n 1.092 0.0100 0.971 0.0162 +51O C18 H7 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C18 H8 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C18 H9 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C12 H10 SINGLE n 1.092 0.0100 0.971 0.0160 +51O C12 H11 SINGLE n 1.092 0.0100 0.971 0.0160 +51O C12 H12 SINGLE n 1.092 0.0100 0.971 0.0160 +51O C3 H13 SINGLE n 1.092 0.0100 0.971 0.0162 +51O C3 H14 SINGLE n 1.092 0.0100 0.971 0.0162 +51O C3 H15 SINGLE n 1.092 0.0100 0.971 0.0162 +51O C2 H16 SINGLE n 1.092 0.0100 0.971 0.0160 +51O C2 H17 SINGLE n 1.092 0.0100 0.971 0.0160 +51O C2 H18 SINGLE n 1.092 0.0100 0.971 0.0160 +51O C8 H19 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C8 H20 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C8 H21 SINGLE n 1.092 0.0100 0.973 0.0149 +51O C9 H22 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C9 H23 SINGLE n 1.092 0.0100 0.971 0.0200 +51O C9 H24 SINGLE n 1.092 0.0100 0.971 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +51O O4 C15 N7 121.347 1.50 +51O O4 C15 N8 121.360 1.50 +51O N7 C15 N8 117.293 1.50 +51O C17 N7 C15 115.950 1.50 +51O C17 N7 C16 117.011 1.50 +51O C15 N7 C16 127.039 1.50 +51O N7 C17 H1 109.777 3.00 +51O N7 C17 H2 109.777 3.00 +51O N7 C17 H3 109.777 3.00 +51O H1 C17 H2 109.413 3.00 +51O H1 C17 H3 109.413 3.00 +51O H2 C17 H3 109.413 3.00 +51O N7 C16 O3 121.440 1.73 +51O N7 C16 C13 111.237 1.50 +51O O3 C16 C13 127.323 1.50 +51O C16 C13 C14 122.786 1.50 +51O C16 C13 N5 128.829 2.02 +51O C14 C13 N5 108.385 2.27 +51O C13 N5 C11 120.286 3.00 +51O C13 N5 C10 107.713 3.00 +51O C11 N5 C10 109.471 3.00 +51O N5 C11 H4 109.181 1.50 +51O N5 C11 H5 109.181 1.50 +51O N5 C11 H6 109.181 1.50 +51O H4 C11 H5 109.440 1.50 +51O H4 C11 H6 109.440 1.50 +51O H5 C11 H6 109.440 1.50 +51O C15 N8 C18 118.423 1.50 +51O C15 N8 C14 118.417 1.50 +51O C18 N8 C14 123.160 1.50 +51O N8 C18 H7 109.527 1.50 +51O N8 C18 H8 109.527 1.50 +51O N8 C18 H9 109.527 1.50 +51O H7 C18 H8 109.459 1.50 +51O H7 C18 H9 109.459 1.50 +51O H8 C18 H9 109.459 1.50 +51O N8 C14 C13 123.227 1.50 +51O N8 C14 N6 128.858 1.50 +51O C13 C14 N6 107.915 3.00 +51O C14 N6 C12 124.806 2.32 +51O C14 N6 C10 108.275 3.00 +51O C12 N6 C10 126.919 3.00 +51O N6 C12 H10 109.437 1.50 +51O N6 C12 H11 109.437 1.50 +51O N6 C12 H12 109.437 1.50 +51O H10 C12 H11 109.440 1.50 +51O H10 C12 H12 109.440 1.50 +51O H11 C12 H12 109.440 1.50 +51O N5 C10 N6 107.713 3.00 +51O N2 C1 N1 107.713 3.00 +51O C1 N2 C3 109.471 3.00 +51O C1 N2 C5 107.713 3.00 +51O C3 N2 C5 120.286 3.00 +51O N2 C5 C4 108.385 2.27 +51O N2 C5 C6 128.829 2.02 +51O C4 C5 C6 122.786 1.50 +51O N2 C3 H13 109.181 1.50 +51O N2 C3 H14 109.181 1.50 +51O N2 C3 H15 109.181 1.50 +51O H13 C3 H14 109.440 1.50 +51O H13 C3 H15 109.440 1.50 +51O H14 C3 H15 109.440 1.50 +51O C1 N1 C2 126.919 3.00 +51O C1 N1 C4 108.275 3.00 +51O C2 N1 C4 124.806 2.32 +51O N1 C2 H16 109.437 1.50 +51O N1 C2 H17 109.437 1.50 +51O N1 C2 H18 109.437 1.50 +51O H16 C2 H17 109.440 1.50 +51O H16 C2 H18 109.440 1.50 +51O H17 C2 H18 109.440 1.50 +51O N1 C4 C5 107.915 3.00 +51O N1 C4 N4 128.858 1.50 +51O C5 C4 N4 123.227 1.50 +51O C4 N4 C8 123.160 1.50 +51O C4 N4 C7 118.417 1.50 +51O C8 N4 C7 118.423 1.50 +51O N4 C8 H19 109.527 1.50 +51O N4 C8 H20 109.527 1.50 +51O N4 C8 H21 109.527 1.50 +51O H19 C8 H20 109.459 1.50 +51O H19 C8 H21 109.459 1.50 +51O H20 C8 H21 109.459 1.50 +51O N4 C7 N3 117.293 1.50 +51O N4 C7 O2 121.360 1.50 +51O N3 C7 O2 121.347 1.50 +51O C6 N3 C7 127.039 1.50 +51O C6 N3 C9 117.011 1.50 +51O C7 N3 C9 115.950 1.50 +51O N3 C9 H22 109.777 3.00 +51O N3 C9 H23 109.777 3.00 +51O N3 C9 H24 109.777 3.00 +51O H22 C9 H23 109.413 3.00 +51O H22 C9 H24 109.413 3.00 +51O H23 C9 H24 109.413 3.00 +51O C5 C6 O1 127.323 1.50 +51O C5 C6 N3 111.237 1.50 +51O O1 C6 N3 121.440 1.73 +51O C10 AU C1 177.602 2.149 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +51O sp2_sp2_5 C13 C14 N6 C10 0.000 5.0 1 +51O sp2_sp2_8 N8 C14 N6 C12 0.000 5.0 1 +51O sp2_sp3_19 C14 N6 C12 H10 150.000 20.0 6 +51O other_tor_2 N5 C10 N6 C12 180.000 20.0 1 +51O other_tor_6 N1 C1 N2 C3 180.000 20.0 1 +51O other_tor_8 N2 C1 N1 C2 180.000 20.0 1 +51O sp2_sp2_2 C4 C5 N2 C3 180.000 20.0 2 +51O sp2_sp3_25 C1 N2 C3 H13 150.000 10.0 6 +51O const_25 N1 C4 C5 N2 0.000 0.0 1 +51O const_28 N4 C4 C5 C6 0.000 0.0 1 +51O const_53 C4 C5 C6 N3 0.000 0.0 1 +51O const_56 N2 C5 C6 O1 0.000 0.0 1 +51O sp2_sp3_31 C1 N1 C2 H16 150.000 20.0 6 +51O sp2_sp2_29 C5 C4 N1 C1 0.000 5.0 1 +51O sp2_sp2_32 N4 C4 N1 C2 0.000 5.0 1 +51O const_sp2_sp2_9 N8 C15 N7 C16 0.000 0.0 1 +51O const_12 O4 C15 N7 C17 0.000 0.0 1 +51O const_49 N7 C15 N8 C14 0.000 0.0 1 +51O const_52 O4 C15 N8 C18 0.000 0.0 1 +51O const_33 C5 C4 N4 C7 0.000 0.0 1 +51O const_36 N1 C4 N4 C8 0.000 0.0 1 +51O sp2_sp3_37 C4 N4 C8 H19 150.000 20.0 6 +51O const_37 N3 C7 N4 C4 0.000 0.0 1 +51O const_40 O2 C7 N4 C8 0.000 0.0 1 +51O const_41 N4 C7 N3 C6 0.000 0.0 1 +51O const_44 O2 C7 N3 C9 0.000 0.0 1 +51O sp2_sp3_43 C6 N3 C9 H22 150.000 20.0 6 +51O const_45 C5 C6 N3 C7 0.000 0.0 1 +51O const_48 O1 C6 N3 C9 0.000 0.0 1 +51O sp2_sp3_1 C15 N7 C17 H1 150.000 20.0 6 +51O const_13 C13 C16 N7 C15 0.000 0.0 1 +51O const_16 O3 C16 N7 C17 0.000 0.0 1 +51O const_17 C14 C13 C16 N7 0.000 0.0 1 +51O const_20 N5 C13 C16 O3 0.000 0.0 1 +51O const_sp2_sp2_1 C16 C13 C14 N8 0.000 0.0 1 +51O const_sp2_sp2_4 N5 C13 C14 N6 0.000 0.0 1 +51O sp2_sp2_8 C16 C13 N5 C11 0.000 20.0 2 +51O other_tor_4 N6 C10 N5 C11 180.000 20.0 1 +51O sp2_sp3_13 C13 N5 C11 H4 150.000 10.0 6 +51O sp2_sp3_7 C15 N8 C18 H7 150.000 20.0 6 +51O const_21 C13 C14 N8 C15 0.000 0.0 1 +51O const_24 N6 C14 N8 C18 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +51O plan-1 C13 0.020 +51O plan-1 C14 0.020 +51O plan-1 C15 0.020 +51O plan-1 C16 0.020 +51O plan-1 C17 0.020 +51O plan-1 C18 0.020 +51O plan-1 N5 0.020 +51O plan-1 N6 0.020 +51O plan-1 N7 0.020 +51O plan-1 N8 0.020 +51O plan-1 O3 0.020 +51O plan-1 O4 0.020 +51O plan-2 C4 0.020 +51O plan-2 C5 0.020 +51O plan-2 C6 0.020 +51O plan-2 C7 0.020 +51O plan-2 C8 0.020 +51O plan-2 C9 0.020 +51O plan-2 N1 0.020 +51O plan-2 N2 0.020 +51O plan-2 N3 0.020 +51O plan-2 N4 0.020 +51O plan-2 O1 0.020 +51O plan-2 O2 0.020 +51O plan-3 C10 0.020 +51O plan-3 C12 0.020 +51O plan-3 C14 0.020 +51O plan-3 N6 0.020 +51O plan-4 C1 0.020 +51O plan-4 C2 0.020 +51O plan-4 C4 0.020 +51O plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +51O ring-1 C13 NO +51O ring-1 N5 NO +51O ring-1 C14 NO +51O ring-1 N6 NO +51O ring-1 C10 NO +51O ring-2 C15 YES +51O ring-2 N7 YES +51O ring-2 C16 YES +51O ring-2 C13 YES +51O ring-2 N8 YES +51O ring-2 C14 YES +51O ring-3 C1 NO +51O ring-3 N2 NO +51O ring-3 C5 NO +51O ring-3 N1 NO +51O ring-3 C4 NO +51O ring-4 C5 YES +51O ring-4 C4 YES +51O ring-4 N4 YES +51O ring-4 C7 YES +51O ring-4 N3 YES +51O ring-4 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +51O acedrg 289 "dictionary generator" +51O acedrg_database 12 "data source" +51O rdkit 2019.09.1 "Chemoinformatics tool" +51O servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +51O servalcat 0.4.62 'optimization tool' diff --git a/5/522.cif b/5/522.cif new file mode 100644 index 0000000000..7d98191d9c --- /dev/null +++ b/5/522.cif @@ -0,0 +1,632 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +522 522 "Peroxidized Heme" NON-POLYMER 76 44 . + +data_comp_522 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +522 FE FE FE FE 2.00 42.031 24.736 -16.629 +522 O1A O1A O O 0 50.558 24.219 -17.741 +522 CGA CGA C C 0 49.727 24.768 -16.987 +522 O2A O2A O OC -1 50.012 25.671 -16.172 +522 CBA CBA C CH2 0 48.275 24.308 -17.066 +522 CAA CAA C CH2 0 47.434 25.034 -18.112 +522 C2A C2A C CR5 0 45.984 24.619 -18.123 +522 C1A C1A C CR5 0 44.975 25.174 -17.360 +522 CHA CHA C C1 0 45.071 26.201 -16.404 +522 C3A C3A C CR5 0 45.422 23.630 -18.884 +522 CMA CMA C CH3 0 46.154 22.759 -19.873 +522 C4A C4A C CR5 0 44.086 23.572 -18.559 +522 CHB CHB C C1 0 43.085 22.734 -19.088 +522 C1B C1B C CR5 0 41.683 22.855 -19.027 +522 C2B C2B C CR5 0 40.740 22.263 -19.837 +522 CMB CMB C CH3 0 41.016 21.297 -20.962 +522 C3B C3B C CR5 0 39.481 22.706 -19.407 +522 CAB CAB C CH1 0 38.112 22.344 -19.937 +522 O2 O2 O O2 0 38.023 22.392 -21.363 +522 O1 O1 O OH1 0 38.061 23.796 -21.795 +522 CBB CBB C CH3 0 37.665 20.970 -19.483 +522 NA NA N NRD5 -1 43.819 24.521 -17.627 +522 ND ND N NRD5 0 42.956 25.990 -15.242 +522 C4D C4D C CR5 0 44.208 26.496 -15.334 +522 NB NB N NRD5 0 41.062 23.662 -18.134 +522 C4B C4B C CR5 0 39.727 23.590 -18.345 +522 CHC CHC C C1 0 38.811 24.297 -17.539 +522 NC NC N NRD5 -1 40.213 25.149 -15.759 +522 C1C C1C C CR5 0 38.992 24.890 -16.278 +522 C2C C2C C CR5 0 38.008 25.256 -15.363 +522 CMC CMC C CH3 0 36.522 25.117 -15.551 +522 C3C C3C C CR5 0 38.661 25.817 -14.234 +522 CAC CAC C C1 0 38.092 26.337 -12.967 +522 CBC CBC C C2 0 36.975 26.974 -12.706 +522 C4C C4C C CR5 0 40.023 25.682 -14.491 +522 CHD CHD C C1 0 41.106 26.121 -13.690 +522 C1D C1D C CR5 0 42.419 26.432 -14.078 +522 C2D C2D C CR5 0 43.334 27.232 -13.436 +522 CMD CMD C CH3 0 43.146 27.945 -12.121 +522 C3D C3D C CR5 0 44.458 27.266 -14.215 +522 CAD CAD C CH2 0 45.739 28.002 -13.911 +522 CBD CBD C CH2 0 46.759 27.165 -13.145 +522 CGD CGD C C 0 48.079 27.877 -12.862 +522 O2D O2D O O 0 48.129 28.647 -11.880 +522 O1D O1D O OC -1 49.042 27.653 -13.625 +522 H2 H2 H H 0 48.262 23.343 -17.264 +522 H3 H3 H H 0 47.858 24.433 -16.183 +522 H4 H4 H H 0 47.495 26.000 -17.946 +522 H5 H5 H H 0 47.832 24.884 -18.997 +522 H6 H6 H H 0 45.877 26.696 -16.421 +522 H7 H7 H H 0 46.784 23.293 -20.383 +522 H8 H8 H H 0 45.526 22.351 -20.489 +522 H9 H9 H H 0 46.635 22.062 -19.398 +522 H10 H10 H H 0 43.403 22.034 -19.639 +522 H11 H11 H H 0 41.901 21.456 -21.328 +522 H12 H12 H H 0 40.366 21.414 -21.671 +522 H13 H13 H H 0 40.967 20.387 -20.628 +522 H14 H14 H H 0 37.475 22.971 -19.585 +522 H15 H15 H H 0 38.005 23.775 -22.647 +522 H16 H16 H H 0 37.725 20.915 -18.522 +522 H17 H17 H H 0 38.233 20.300 -19.879 +522 H18 H18 H H 0 36.753 20.822 -19.757 +522 H19 H19 H H 0 37.916 24.297 -17.844 +522 H20 H20 H H 0 36.088 25.023 -14.688 +522 H21 H21 H H 0 36.327 24.330 -16.085 +522 H22 H22 H H 0 36.175 25.905 -16.001 +522 H23 H23 H H 0 38.663 26.291 -12.216 +522 H24 H24 H H 0 36.788 27.250 -11.824 +522 H25 H25 H H 0 36.353 27.143 -13.393 +522 H26 H26 H H 0 40.881 26.336 -12.797 +522 H27 H27 H H 0 43.979 27.950 -11.623 +522 H28 H28 H H 0 42.471 27.494 -11.590 +522 H29 H29 H H 0 42.865 28.860 -12.286 +522 H30 H30 H H 0 45.542 28.813 -13.392 +522 H31 H31 H H 0 46.148 28.305 -14.751 +522 H32 H32 H H 0 46.949 26.348 -13.661 +522 H33 H33 H H 0 46.362 26.888 -12.288 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +522 O1A O(CCO) +522 CGA C(CCHH)(O)2 +522 O2A O(CCO) +522 CBA C(CC[5a]HH)(COO)(H)2 +522 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +522 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +522 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 CHA C(C[5a]C[5a]N[5a])2(H) +522 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +522 CMA C(C[5a]C[5a]2)(H)3 +522 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 CHB C(C[5a]C[5a]N[5a])2(H) +522 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +522 CMB C(C[5a]C[5a]2)(H)3 +522 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +522 CAB C(C[5a]C[5a]2)(CH3)(OO)(H) +522 O2 O(CC[5a]CH)(OH) +522 O1 O(OC)(H) +522 CBB C(CC[5a]HO)(H)3 +522 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +522 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +522 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +522 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 CHC C(C[5a]C[5a]N[5a])2(H) +522 NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +522 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +522 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +522 CMC C(C[5a]C[5a]2)(H)3 +522 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +522 CAC C(C[5a]C[5a]2)(CHH)(H) +522 CBC C(CC[5a]H)(H)2 +522 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 CHD C(C[5a]C[5a]N[5a])2(H) +522 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +522 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +522 CMD C(C[5a]C[5a]2)(H)3 +522 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +522 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +522 CBD C(CC[5a]HH)(COO)(H)2 +522 CGD C(CCHH)(O)2 +522 O2D O(CCO) +522 O1D O(CCO) +522 H2 H(CCCH) +522 H3 H(CCCH) +522 H4 H(CC[5a]CH) +522 H5 H(CC[5a]CH) +522 H6 H(CC[5a]2) +522 H7 H(CC[5a]HH) +522 H8 H(CC[5a]HH) +522 H9 H(CC[5a]HH) +522 H10 H(CC[5a]2) +522 H11 H(CC[5a]HH) +522 H12 H(CC[5a]HH) +522 H13 H(CC[5a]HH) +522 H14 H(CC[5a]CO) +522 H15 H(OO) +522 H16 H(CCHH) +522 H17 H(CCHH) +522 H18 H(CCHH) +522 H19 H(CC[5a]2) +522 H20 H(CC[5a]HH) +522 H21 H(CC[5a]HH) +522 H22 H(CC[5a]HH) +522 H23 H(CC[5a]C) +522 H24 H(CCH) +522 H25 H(CCH) +522 H26 H(CC[5a]2) +522 H27 H(CC[5a]HH) +522 H28 H(CC[5a]HH) +522 H29 H(CC[5a]HH) +522 H30 H(CC[5a]CH) +522 H31 H(CC[5a]CH) +522 H32 H(CCCH) +522 H33 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +522 NB FE SING n 2.04 0.09 2.04 0.09 +522 NA FE SING n 2.04 0.09 2.04 0.09 +522 FE NC SING n 2.04 0.09 2.04 0.09 +522 FE ND SING n 2.04 0.09 2.04 0.09 +522 O2 O1 SINGLE n 1.469 0.0100 1.469 0.0100 +522 CAB O2 SINGLE n 1.426 0.0184 1.426 0.0184 +522 CAB CBB SINGLE n 1.513 0.0100 1.513 0.0100 +522 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +522 C3B CAB SINGLE n 1.503 0.0100 1.503 0.0100 +522 C2B C3B DOUBLE y 1.375 0.0200 1.375 0.0200 +522 C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +522 C3B C4B SINGLE y 1.381 0.0200 1.381 0.0200 +522 CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +522 C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +522 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +522 NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +522 C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +522 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +522 CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +522 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +522 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +522 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +522 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +522 C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +522 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +522 C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +522 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +522 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +522 C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +522 NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +522 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +522 CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +522 C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +522 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +522 C4C CHD SINGLE n 1.407 0.0200 1.407 0.0200 +522 CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +522 O1A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +522 CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +522 ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +522 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +522 CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +522 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +522 C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +522 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +522 C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +522 C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +522 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +522 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +522 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +522 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +522 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +522 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +522 CBA H2 SINGLE n 1.092 0.0100 0.985 0.0125 +522 CBA H3 SINGLE n 1.092 0.0100 0.985 0.0125 +522 CAA H4 SINGLE n 1.092 0.0100 0.983 0.0149 +522 CAA H5 SINGLE n 1.092 0.0100 0.983 0.0149 +522 CHA H6 SINGLE n 1.085 0.0150 0.948 0.0107 +522 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CHB H10 SINGLE n 1.085 0.0150 0.948 0.0107 +522 CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CAB H14 SINGLE n 1.092 0.0100 0.964 0.0149 +522 O1 H15 SINGLE n 0.972 0.0180 0.854 0.0200 +522 CBB H16 SINGLE n 1.092 0.0100 0.964 0.0100 +522 CBB H17 SINGLE n 1.092 0.0100 0.964 0.0100 +522 CBB H18 SINGLE n 1.092 0.0100 0.964 0.0100 +522 CHC H19 SINGLE n 1.085 0.0150 0.948 0.0107 +522 CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMC H22 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CAC H23 SINGLE n 1.085 0.0150 0.945 0.0100 +522 CBC H24 SINGLE n 1.085 0.0150 0.943 0.0100 +522 CBC H25 SINGLE n 1.085 0.0150 0.943 0.0100 +522 CHD H26 SINGLE n 1.085 0.0150 0.948 0.0107 +522 CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMD H28 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CMD H29 SINGLE n 1.092 0.0100 0.971 0.0135 +522 CAD H30 SINGLE n 1.092 0.0100 0.983 0.0149 +522 CAD H31 SINGLE n 1.092 0.0100 0.983 0.0149 +522 CBD H32 SINGLE n 1.092 0.0100 0.985 0.0125 +522 CBD H33 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +522 CBA CGA O1A 117.968 3.00 +522 CBA CGA O2A 117.968 3.00 +522 O1A CGA O2A 124.063 1.82 +522 CAA CBA CGA 114.716 3.00 +522 CAA CBA H2 108.790 1.50 +522 CAA CBA H3 108.790 1.50 +522 CGA CBA H2 108.586 1.50 +522 CGA CBA H3 108.586 1.50 +522 H2 CBA H3 107.505 1.50 +522 C2A CAA CBA 113.932 3.00 +522 C2A CAA H4 109.001 1.50 +522 C2A CAA H5 109.001 1.50 +522 CBA CAA H4 108.631 1.50 +522 CBA CAA H5 108.631 1.50 +522 H4 CAA H5 107.419 2.31 +522 C3A C2A C1A 108.632 3.00 +522 C3A C2A CAA 125.990 1.50 +522 C1A C2A CAA 125.377 3.00 +522 NA C1A C2A 108.743 1.50 +522 NA C1A CHA 122.751 3.00 +522 C2A C1A CHA 128.506 3.00 +522 C1A CHA C4D 124.237 3.00 +522 C1A CHA H6 117.882 3.00 +522 C4D CHA H6 117.882 3.00 +522 CMA C3A C4A 126.624 1.50 +522 CMA C3A C2A 124.744 3.00 +522 C4A C3A C2A 108.632 3.00 +522 C3A CMA H7 109.572 1.50 +522 C3A CMA H8 109.572 1.50 +522 C3A CMA H9 109.572 1.50 +522 H7 CMA H8 109.322 1.87 +522 H7 CMA H9 109.322 1.87 +522 H8 CMA H9 109.322 1.87 +522 CHB C4A C3A 128.506 3.00 +522 CHB C4A NA 122.751 3.00 +522 C3A C4A NA 108.743 1.50 +522 C1B CHB C4A 124.237 3.00 +522 C1B CHB H10 117.882 3.00 +522 C4A CHB H10 117.882 3.00 +522 C2B C1B CHB 128.506 3.00 +522 C2B C1B NB 108.743 1.50 +522 CHB C1B NB 122.751 3.00 +522 CMB C2B C3B 124.624 3.00 +522 CMB C2B C1B 126.744 1.50 +522 C3B C2B C1B 108.632 3.00 +522 C2B CMB H11 109.572 1.50 +522 C2B CMB H12 109.572 1.50 +522 C2B CMB H13 109.572 1.50 +522 H11 CMB H12 109.322 1.87 +522 H11 CMB H13 109.322 1.87 +522 H12 CMB H13 109.322 1.87 +522 CAB C3B C2B 125.684 3.00 +522 CAB C3B C4B 125.684 3.00 +522 C2B C3B C4B 108.632 3.00 +522 O2 CAB CBB 109.581 3.00 +522 O2 CAB C3B 110.491 3.00 +522 O2 CAB H14 109.326 1.50 +522 CBB CAB C3B 112.400 1.50 +522 CBB CAB H14 108.106 1.50 +522 C3B CAB H14 108.777 1.50 +522 O1 O2 CAB 107.891 3.00 +522 O2 O1 H15 105.514 3.00 +522 CAB CBB H16 109.487 1.50 +522 CAB CBB H17 109.487 1.50 +522 CAB CBB H18 109.487 1.50 +522 H16 CBB H17 109.472 1.50 +522 H16 CBB H18 109.472 1.50 +522 H17 CBB H18 109.472 1.50 +522 C4A NA C1A 105.249 3.00 +522 C4D ND C1D 105.249 3.00 +522 CHA C4D ND 122.751 3.00 +522 CHA C4D C3D 128.506 3.00 +522 ND C4D C3D 108.743 1.50 +522 C1B NB C4B 105.249 3.00 +522 C3B C4B NB 108.743 1.50 +522 C3B C4B CHC 128.506 3.00 +522 NB C4B CHC 122.751 3.00 +522 C4B CHC C1C 124.237 3.00 +522 C4B CHC H19 117.882 3.00 +522 C1C CHC H19 117.882 3.00 +522 C1C NC C4C 105.796 3.00 +522 CHC C1C C2C 128.232 3.00 +522 CHC C1C NC 122.477 3.00 +522 C2C C1C NC 109.291 1.50 +522 CMC C2C C1C 126.778 1.50 +522 CMC C2C C3C 125.036 3.00 +522 C1C C2C C3C 108.186 3.00 +522 C2C CMC H20 109.572 1.50 +522 C2C CMC H21 109.572 1.50 +522 C2C CMC H22 109.572 1.50 +522 H20 CMC H21 109.322 1.87 +522 H20 CMC H22 109.322 1.87 +522 H21 CMC H22 109.322 1.87 +522 C2C C3C C4C 107.432 3.00 +522 C2C C3C CAC 125.770 3.00 +522 C4C C3C CAC 126.798 3.00 +522 C3C CAC CBC 127.109 3.00 +522 C3C CAC H23 116.019 1.61 +522 CBC CAC H23 116.872 2.59 +522 CAC CBC H24 119.970 1.50 +522 CAC CBC H25 119.970 1.50 +522 H24 CBC H25 120.061 1.50 +522 NC C4C C3C 109.294 2.29 +522 NC C4C CHD 121.757 3.00 +522 C3C C4C CHD 128.949 3.00 +522 C4C CHD C1D 124.237 3.00 +522 C4C CHD H26 117.882 3.00 +522 C1D CHD H26 117.882 3.00 +522 ND C1D CHD 122.751 3.00 +522 ND C1D C2D 108.743 1.50 +522 CHD C1D C2D 128.506 3.00 +522 C1D C2D C3D 108.632 3.00 +522 C1D C2D CMD 126.624 1.50 +522 C3D C2D CMD 124.744 3.00 +522 C2D CMD H27 109.572 1.50 +522 C2D CMD H28 109.572 1.50 +522 C2D CMD H29 109.572 1.50 +522 H27 CMD H28 109.322 1.87 +522 H27 CMD H29 109.322 1.87 +522 H28 CMD H29 109.322 1.87 +522 C4D C3D C2D 108.632 3.00 +522 C4D C3D CAD 125.377 3.00 +522 C2D C3D CAD 125.990 1.50 +522 C3D CAD CBD 113.932 3.00 +522 C3D CAD H30 109.001 1.50 +522 C3D CAD H31 109.001 1.50 +522 CBD CAD H30 108.631 1.50 +522 CBD CAD H31 108.631 1.50 +522 H30 CAD H31 107.419 2.31 +522 CAD CBD CGD 114.716 3.00 +522 CAD CBD H32 108.790 1.50 +522 CAD CBD H33 108.790 1.50 +522 CGD CBD H32 108.586 1.50 +522 CGD CBD H33 108.586 1.50 +522 H32 CBD H33 107.505 1.50 +522 CBD CGD O2D 117.968 3.00 +522 CBD CGD O1D 117.968 3.00 +522 O2D CGD O1D 124.063 1.82 +522 NC FE NA 180.000 6.000 +522 NC FE NB 90.000 6.00 +522 NC FE ND 90.000 6.00 +522 NA FE NB 90.000 6.00 +522 NA FE ND 90.000 6.00 +522 NB FE ND 180.000 6.000 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +522 sp2_sp2_61 C3A C4A CHB C1B 180.000 5.0 2 +522 sp2_sp2_64 NA C4A CHB H10 180.000 5.0 2 +522 const_sp2_sp2_9 C3A C4A NA C1A 0.000 0.0 1 +522 sp2_sp2_55 C2B C1B CHB C4A 180.000 5.0 2 +522 sp2_sp2_58 NB C1B CHB H10 180.000 5.0 2 +522 const_13 NB C1B C2B C3B 0.000 0.0 1 +522 const_16 CHB C1B C2B CMB 0.000 0.0 1 +522 const_59 C2B C1B NB C4B 0.000 0.0 1 +522 sp2_sp3_1 C3B C2B CMB H11 150.000 20.0 6 +522 const_17 C1B C2B C3B C4B 0.000 0.0 1 +522 const_20 CMB C2B C3B CAB 0.000 0.0 1 +522 sp2_sp3_7 C2B C3B CAB O2 150.000 20.0 6 +522 const_21 C2B C3B C4B NB 0.000 0.0 1 +522 const_24 CAB C3B C4B CHC 0.000 0.0 1 +522 sp3_sp3_2 CBB CAB O2 O1 180.000 10.0 3 +522 sp3_sp3_5 O2 CAB CBB H16 180.000 10.0 3 +522 sp3_sp3_1 H15 O1 O2 CAB 180.000 10.0 3 +522 sp2_sp3_32 O1A CGA CBA CAA 120.000 20.0 6 +522 const_41 C3D C4D ND C1D 0.000 0.0 1 +522 const_95 C2D C1D ND C4D 0.000 0.0 1 +522 const_43 C2D C3D C4D ND 0.000 0.0 1 +522 const_46 CAD C3D C4D CHA 0.000 0.0 1 +522 const_25 C3B C4B NB C1B 0.000 0.0 1 +522 sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 +522 sp2_sp2_68 NB C4B CHC H19 180.000 5.0 2 +522 sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 +522 sp2_sp2_72 NC C1C CHC H19 180.000 5.0 2 +522 const_27 C2C C1C NC C4C 0.000 0.0 1 +522 const_77 C3C C4C NC C1C 0.000 0.0 1 +522 const_29 NC C1C C2C C3C 0.000 0.0 1 +522 const_32 CHC C1C C2C CMC 0.000 0.0 1 +522 sp2_sp3_19 C1C C2C CMC H20 150.000 20.0 6 +522 const_33 C1C C2C C3C C4C 0.000 0.0 1 +522 const_36 CMC C2C C3C CAC 0.000 0.0 1 +522 sp2_sp2_83 C2C C3C CAC CBC 180.000 5.0 2 +522 sp2_sp2_86 C4C C3C CAC H23 180.000 5.0 2 +522 const_37 C2C C3C C4C NC 0.000 0.0 1 +522 const_40 CAC C3C C4C CHD 0.000 0.0 1 +522 sp2_sp2_97 C3C CAC CBC H24 180.000 5.0 2 +522 sp2_sp2_100 H23 CAC CBC H25 180.000 5.0 2 +522 sp2_sp2_87 C3C C4C CHD C1D 180.000 5.0 2 +522 sp2_sp2_90 NC C4C CHD H26 180.000 5.0 2 +522 sp2_sp2_101 C2D C1D CHD C4C 180.000 5.0 2 +522 sp2_sp2_104 ND C1D CHD H26 180.000 5.0 2 +522 const_51 ND C1D C2D C3D 0.000 0.0 1 +522 const_54 CHD C1D C2D CMD 0.000 0.0 1 +522 sp2_sp3_43 C1D C2D CMD H27 150.000 20.0 6 +522 const_47 C1D C2D C3D C4D 0.000 0.0 1 +522 const_50 CMD C2D C3D CAD 0.000 0.0 1 +522 sp2_sp3_38 C4D C3D CAD CBD -90.000 20.0 6 +522 sp3_sp3_23 C3D CAD CBD CGD 180.000 10.0 3 +522 sp3_sp3_14 C2A CAA CBA CGA 180.000 10.0 3 +522 sp2_sp3_50 O2D CGD CBD CAD 120.000 20.0 6 +522 sp2_sp3_26 C3A C2A CAA CBA -90.000 20.0 6 +522 const_73 NA C1A C2A C3A 0.000 0.0 1 +522 const_76 CHA C1A C2A CAA 0.000 0.0 1 +522 const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 +522 const_sp2_sp2_4 CAA C2A C3A CMA 0.000 0.0 1 +522 const_11 C2A C1A NA C4A 0.000 0.0 1 +522 sp2_sp2_79 C2A C1A CHA C4D 180.000 5.0 2 +522 sp2_sp2_82 NA C1A CHA H6 180.000 5.0 2 +522 sp2_sp2_91 C3D C4D CHA C1A 180.000 5.0 2 +522 sp2_sp2_94 ND C4D CHA H6 180.000 5.0 2 +522 const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 +522 const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 +522 sp2_sp3_13 C4A C3A CMA H7 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +522 chir_1 CAB O2 C3B CBB positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +522 plan-1 C1A 0.020 +522 plan-1 C2A 0.020 +522 plan-1 C3A 0.020 +522 plan-1 C4A 0.020 +522 plan-1 CAA 0.020 +522 plan-1 CHA 0.020 +522 plan-1 CHB 0.020 +522 plan-1 CMA 0.020 +522 plan-1 NA 0.020 +522 plan-2 C1B 0.020 +522 plan-2 C2B 0.020 +522 plan-2 C3B 0.020 +522 plan-2 C4B 0.020 +522 plan-2 CAB 0.020 +522 plan-2 CHB 0.020 +522 plan-2 CHC 0.020 +522 plan-2 CMB 0.020 +522 plan-2 NB 0.020 +522 plan-3 C1D 0.020 +522 plan-3 C2D 0.020 +522 plan-3 C3D 0.020 +522 plan-3 C4D 0.020 +522 plan-3 CAD 0.020 +522 plan-3 CHA 0.020 +522 plan-3 CHD 0.020 +522 plan-3 CMD 0.020 +522 plan-3 ND 0.020 +522 plan-4 C1C 0.020 +522 plan-4 C2C 0.020 +522 plan-4 C3C 0.020 +522 plan-4 C4C 0.020 +522 plan-4 CAC 0.020 +522 plan-4 CHC 0.020 +522 plan-4 CHD 0.020 +522 plan-4 CMC 0.020 +522 plan-4 NC 0.020 +522 plan-5 CBA 0.020 +522 plan-5 CGA 0.020 +522 plan-5 O1A 0.020 +522 plan-5 O2A 0.020 +522 plan-6 C1A 0.020 +522 plan-6 C4D 0.020 +522 plan-6 CHA 0.020 +522 plan-6 H6 0.020 +522 plan-7 C1B 0.020 +522 plan-7 C4A 0.020 +522 plan-7 CHB 0.020 +522 plan-7 H10 0.020 +522 plan-8 C1C 0.020 +522 plan-8 C4B 0.020 +522 plan-8 CHC 0.020 +522 plan-8 H19 0.020 +522 plan-9 C3C 0.020 +522 plan-9 CAC 0.020 +522 plan-9 CBC 0.020 +522 plan-9 H23 0.020 +522 plan-10 CAC 0.020 +522 plan-10 CBC 0.020 +522 plan-10 H24 0.020 +522 plan-10 H25 0.020 +522 plan-11 C1D 0.020 +522 plan-11 C4C 0.020 +522 plan-11 CHD 0.020 +522 plan-11 H26 0.020 +522 plan-12 CBD 0.020 +522 plan-12 CGD 0.020 +522 plan-12 O1D 0.020 +522 plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +522 ring-1 C2A YES +522 ring-1 C1A YES +522 ring-1 C3A YES +522 ring-1 C4A YES +522 ring-1 NA YES +522 ring-2 C1B YES +522 ring-2 C2B YES +522 ring-2 C3B YES +522 ring-2 NB YES +522 ring-2 C4B YES +522 ring-3 ND YES +522 ring-3 C4D YES +522 ring-3 C1D YES +522 ring-3 C2D YES +522 ring-3 C3D YES +522 ring-4 NC YES +522 ring-4 C1C YES +522 ring-4 C2C YES +522 ring-4 C3C YES +522 ring-4 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +522 acedrg 289 "dictionary generator" +522 acedrg_database 12 "data source" +522 rdkit 2019.09.1 "Chemoinformatics tool" +522 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +522 servalcat 0.4.62 'optimization tool' diff --git a/5/5IR.cif b/5/5IR.cif new file mode 100644 index 0000000000..0623474d86 --- /dev/null +++ b/5/5IR.cif @@ -0,0 +1,463 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +5IR 5IR . NON-POLYMER 55 29 . + +data_comp_5IR + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +5IR IR IR IR IR 1.00 -28.760 -26.996 -15.792 +5IR C1 C1 C CR5 0 -15.783 -29.590 -8.178 +5IR N1 N1 N NH1 0 -16.950 -29.856 -7.564 +5IR O1 O1 O O 0 -14.655 -29.681 -7.670 +5IR S1 S1 S S2 0 -18.303 -26.963 -8.750 +5IR C2 C2 C CH1 0 -18.105 -29.598 -8.396 +5IR N2 N2 N NH1 0 -16.054 -29.216 -9.441 +5IR O2 O2 O O 0 -18.800 -25.493 -15.880 +5IR S2 S2 S S3 0 -25.564 -27.223 -16.359 +5IR C3 C3 C CH2 0 -18.941 -28.411 -7.916 +5IR N3 N3 N NH1 0 -20.494 -24.551 -14.663 +5IR O3 O3 O O 0 -25.914 -26.702 -17.656 +5IR C4 C4 C CH1 0 -17.464 -29.258 -9.768 +5IR N4 N4 N N -1 -26.733 -26.766 -15.342 +5IR O4 O4 O O 0 -25.419 -28.652 -16.226 +5IR C5 C5 C CH1 0 -18.100 -27.920 -10.284 +5IR N5 N5 N N32 0 -29.213 -27.044 -13.797 +5IR C6 C6 C CH2 0 -17.364 -27.129 -11.371 +5IR C7 C7 C CH2 0 -18.156 -26.010 -12.060 +5IR C8 C8 C CH2 0 -17.389 -25.269 -13.167 +5IR C9 C9 C CH2 0 -18.175 -24.214 -13.946 +5IR C10 C10 C C 0 -19.175 -24.794 -14.931 +5IR C11 C11 C CR6 0 -21.671 -25.214 -15.108 +5IR C12 C12 C CR16 0 -21.681 -26.544 -15.530 +5IR C13 C13 C CR16 0 -22.855 -27.152 -15.921 +5IR C14 C14 C CR16 0 -22.885 -24.534 -15.020 +5IR C15 C15 C CR16 0 -24.060 -25.135 -15.420 +5IR C16 C16 C CR6 0 -24.052 -26.451 -15.860 +5IR C27 C27 C CH2 0 -26.747 -27.093 -13.905 +5IR C28 C28 C CH2 0 -27.975 -26.527 -13.219 +5IR HN1 HN1 H H 0 -16.988 -30.138 -6.749 +5IR H2 H2 H H 0 -18.663 -30.410 -8.464 +5IR HN2 HN2 H H 0 -15.427 -28.996 -9.991 +5IR H13 H13 H H 0 -19.895 -28.547 -8.142 +5IR H23 H23 H H 0 -18.861 -28.307 -6.935 +5IR HN3 HN3 H H 0 -20.663 -23.863 -14.136 +5IR H4 H4 H H 0 -17.633 -29.986 -10.413 +5IR H5 H5 H H 0 -19.014 -28.135 -10.633 +5IR HN5 HN5 H H 0 -29.369 -27.875 -13.547 +5IR H261 H261 H H 0 -29.904 -26.539 -13.589 +5IR H16 H16 H H 0 -17.064 -27.760 -12.060 +5IR H26 H26 H H 0 -16.561 -26.735 -10.970 +5IR H17 H17 H H 0 -18.434 -25.354 -11.384 +5IR H27 H27 H H 0 -18.974 -26.392 -12.450 +5IR H18 H18 H H 0 -17.051 -25.935 -13.806 +5IR H28 H28 H H 0 -16.607 -24.836 -12.760 +5IR H19 H19 H H 0 -17.539 -23.656 -14.442 +5IR H29 H29 H H 0 -18.641 -23.631 -13.308 +5IR H12 H12 H H 0 -20.877 -27.025 -15.573 +5IR H13A H13A H H 0 -22.842 -28.039 -16.222 +5IR H14 H14 H H 0 -22.897 -23.640 -14.729 +5IR H15 H15 H H 0 -24.866 -24.659 -15.377 +5IR H127 H127 H H 0 -25.943 -26.729 -13.483 +5IR H227 H227 H H 0 -26.732 -28.064 -13.794 +5IR H128 H128 H H 0 -27.943 -26.754 -12.266 +5IR H228 H228 H H 0 -27.965 -25.550 -13.298 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5IR C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +5IR N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +5IR O1 O(C[5]N[5]2) +5IR S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +5IR C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +5IR N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +5IR O2 O(CCN) +5IR S2 S(C[6a]C[6a]2)(NC)(O)2 +5IR C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +5IR N3 N(C[6a]C[6a]2)(CCO)(H) +5IR O3 O(SC[6a]NO) +5IR C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +5IR N4 N(SC[6a]OO)(CCHH) +5IR O4 O(SC[6a]NO) +5IR C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +5IR N5 N(CCHH)(H)2 +5IR C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +5IR C7 C(CC[5]HH)(CCHH)(H)2 +5IR C8 C(CCHH)2(H)2 +5IR C9 C(CCHH)(CNO)(H)2 +5IR C10 C(NC[6a]H)(CCHH)(O) +5IR C11 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +5IR C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +5IR C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +5IR C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +5IR C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +5IR C16 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +5IR C27 C(CHHN)(NS)(H)2 +5IR C28 C(CHHN)(NHH)(H)2 +5IR HN1 H(N[5]C[5,5]C[5]) +5IR H2 H(C[5,5]C[5,5]C[5]N[5]) +5IR HN2 H(N[5]C[5,5]C[5]) +5IR H13 H(C[5]C[5,5]S[5]H) +5IR H23 H(C[5]C[5,5]S[5]H) +5IR HN3 H(NC[6a]C) +5IR H4 H(C[5,5]C[5,5]C[5]N[5]) +5IR H5 H(C[5]C[5,5]S[5]C) +5IR HN5 H(NCH) +5IR H261 H(NCH) +5IR H16 H(CC[5]CH) +5IR H26 H(CC[5]CH) +5IR H17 H(CCCH) +5IR H27 H(CCCH) +5IR H18 H(CCCH) +5IR H28 H(CCCH) +5IR H19 H(CCCH) +5IR H29 H(CCCH) +5IR H12 H(C[6a]C[6a]2) +5IR H13A H(C[6a]C[6a]2) +5IR H14 H(C[6a]C[6a]2) +5IR H15 H(C[6a]C[6a]2) +5IR H127 H(CCHN) +5IR H227 H(CCHN) +5IR H128 H(CCHN) +5IR H228 H(CCHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +5IR IR N4 SING n 2.09 0.06 2.09 0.06 +5IR IR N5 SING n 2.09 0.06 2.09 0.06 +5IR C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +5IR C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +5IR S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +5IR C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +5IR N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +5IR N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +5IR C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +5IR O2 C10 DOUBLE n 1.234 0.0150 1.234 0.0150 +5IR S2 C16 SINGLE n 1.767 0.0100 1.767 0.0100 +5IR S2 N4 SINGLE n 1.610 0.0196 1.610 0.0196 +5IR S2 O3 DOUBLE n 1.441 0.0100 1.441 0.0100 +5IR C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +5IR N4 C27 SINGLE n 1.466 0.0200 1.466 0.0200 +5IR S2 O4 DOUBLE n 1.441 0.0100 1.441 0.0100 +5IR C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +5IR S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +5IR N5 C28 SINGLE n 1.460 0.0200 1.460 0.0200 +5IR C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +5IR C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +5IR C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +5IR C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +5IR N3 C10 SINGLE n 1.352 0.0131 1.352 0.0131 +5IR C9 C10 SINGLE n 1.513 0.0100 1.513 0.0100 +5IR C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +5IR N3 C11 SINGLE n 1.414 0.0100 1.414 0.0100 +5IR C12 C13 SINGLE y 1.379 0.0100 1.379 0.0100 +5IR C11 C14 SINGLE y 1.391 0.0100 1.391 0.0100 +5IR C15 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +5IR C14 C15 DOUBLE y 1.379 0.0100 1.379 0.0100 +5IR C13 C16 DOUBLE y 1.389 0.0100 1.389 0.0100 +5IR C27 C28 SINGLE n 1.514 0.0122 1.514 0.0122 +5IR N1 HN1 SINGLE n 1.013 0.0120 0.863 0.0172 +5IR C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +5IR N2 HN2 SINGLE n 1.013 0.0120 0.863 0.0172 +5IR C3 H13 SINGLE n 1.092 0.0100 0.990 0.0100 +5IR C3 H23 SINGLE n 1.092 0.0100 0.990 0.0100 +5IR N3 HN3 SINGLE n 1.013 0.0120 0.879 0.0200 +5IR C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +5IR C5 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +5IR N5 HN5 SINGLE n 1.018 0.0520 0.881 0.0200 +5IR N5 H261 SINGLE n 1.018 0.0520 0.881 0.0200 +5IR C6 H16 SINGLE n 1.092 0.0100 0.980 0.0163 +5IR C6 H26 SINGLE n 1.092 0.0100 0.980 0.0163 +5IR C7 H17 SINGLE n 1.092 0.0100 0.982 0.0163 +5IR C7 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +5IR C8 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +5IR C8 H28 SINGLE n 1.092 0.0100 0.982 0.0161 +5IR C9 H19 SINGLE n 1.092 0.0100 0.981 0.0172 +5IR C9 H29 SINGLE n 1.092 0.0100 0.981 0.0172 +5IR C12 H12 SINGLE n 1.085 0.0150 0.940 0.0200 +5IR C13 H13A SINGLE n 1.085 0.0150 0.937 0.0168 +5IR C14 H14 SINGLE n 1.085 0.0150 0.940 0.0200 +5IR C15 H15 SINGLE n 1.085 0.0150 0.937 0.0168 +5IR C27 H127 SINGLE n 1.092 0.0100 0.978 0.0136 +5IR C27 H227 SINGLE n 1.092 0.0100 0.978 0.0136 +5IR C28 H128 SINGLE n 1.092 0.0100 0.980 0.0200 +5IR C28 H228 SINGLE n 1.092 0.0100 0.980 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +5IR IR N5 C28 109.47 5.0 +5IR IR N5 HN5 109.47 5.0 +5IR IR N5 H261 109.47 5.0 +5IR O1 C1 N1 125.896 1.55 +5IR O1 C1 N2 125.896 1.55 +5IR N1 C1 N2 108.208 1.50 +5IR C1 N1 C2 113.758 1.58 +5IR C1 N1 HN1 121.984 3.00 +5IR C2 N1 HN1 124.258 3.00 +5IR C3 S1 C5 89.912 3.00 +5IR C3 C2 N1 114.000 3.00 +5IR C3 C2 C4 108.476 3.00 +5IR C3 C2 H2 110.608 1.50 +5IR N1 C2 C4 102.833 1.50 +5IR N1 C2 H2 110.185 1.50 +5IR C4 C2 H2 110.728 1.50 +5IR C4 N2 C1 113.758 1.58 +5IR C4 N2 HN2 124.258 3.00 +5IR C1 N2 HN2 121.984 3.00 +5IR C16 S2 N4 108.006 1.50 +5IR C16 S2 O3 107.730 1.50 +5IR C16 S2 O4 107.730 1.50 +5IR N4 S2 O3 106.793 1.83 +5IR N4 S2 O4 106.793 1.83 +5IR O3 S2 O4 117.836 2.55 +5IR S1 C3 C2 106.405 3.00 +5IR S1 C3 H13 110.460 1.50 +5IR S1 C3 H23 110.460 1.50 +5IR C2 C3 H13 110.391 1.50 +5IR C2 C3 H23 110.391 1.50 +5IR H13 C3 H23 108.555 1.50 +5IR C10 N3 C11 127.435 2.24 +5IR C10 N3 HN3 116.528 2.57 +5IR C11 N3 HN3 116.038 3.00 +5IR N2 C4 C2 102.833 1.50 +5IR N2 C4 C5 114.000 3.00 +5IR N2 C4 H4 110.185 1.50 +5IR C2 C4 C5 108.461 1.50 +5IR C2 C4 H4 110.728 1.50 +5IR C5 C4 H4 110.742 1.50 +5IR S2 N4 C27 121.712 3.00 +5IR C4 C5 S1 104.439 3.00 +5IR C4 C5 C6 115.638 3.00 +5IR C4 C5 H5 108.008 1.50 +5IR S1 C5 C6 112.468 3.00 +5IR S1 C5 H5 107.905 1.50 +5IR C6 C5 H5 107.958 1.50 +5IR C28 N5 HN5 110.354 3.00 +5IR C28 N5 H261 110.354 3.00 +5IR HN5 N5 H261 108.079 3.00 +5IR C5 C6 C7 114.367 3.00 +5IR C5 C6 H16 108.636 1.50 +5IR C5 C6 H26 108.636 1.50 +5IR C7 C6 H16 108.645 1.50 +5IR C7 C6 H26 108.645 1.50 +5IR H16 C6 H26 107.591 1.50 +5IR C6 C7 C8 112.579 3.00 +5IR C6 C7 H17 109.093 1.50 +5IR C6 C7 H27 109.093 1.50 +5IR C8 C7 H17 108.661 1.50 +5IR C8 C7 H27 108.661 1.50 +5IR H17 C7 H27 107.572 1.94 +5IR C7 C8 C9 113.986 3.00 +5IR C7 C8 H18 108.606 1.80 +5IR C7 C8 H28 108.606 1.80 +5IR C9 C8 H18 108.843 1.50 +5IR C9 C8 H28 108.843 1.50 +5IR H18 C8 H28 107.566 1.82 +5IR C8 C9 C10 113.762 2.73 +5IR C8 C9 H19 108.951 1.50 +5IR C8 C9 H29 108.951 1.50 +5IR C10 C9 H19 108.881 1.50 +5IR C10 C9 H29 108.881 1.50 +5IR H19 C9 H29 107.827 1.56 +5IR O2 C10 N3 123.016 1.50 +5IR O2 C10 C9 122.344 1.50 +5IR N3 C10 C9 114.640 1.50 +5IR C12 C11 N3 120.345 3.00 +5IR C12 C11 C14 119.310 1.50 +5IR N3 C11 C14 120.345 3.00 +5IR C11 C12 C13 120.222 1.50 +5IR C11 C12 H12 119.778 1.50 +5IR C13 C12 H12 120.000 1.50 +5IR C12 C13 C16 119.906 1.50 +5IR C12 C13 H13A 119.946 1.50 +5IR C16 C13 H13A 120.147 1.50 +5IR C11 C14 C15 120.222 1.50 +5IR C11 C14 H14 119.778 1.50 +5IR C15 C14 H14 120.000 1.50 +5IR C16 C15 C14 119.906 1.50 +5IR C16 C15 H15 120.147 1.50 +5IR C14 C15 H15 119.946 1.50 +5IR S2 C16 C15 119.783 1.50 +5IR S2 C16 C13 119.783 1.50 +5IR C15 C16 C13 120.434 1.50 +5IR N4 C27 C28 110.779 3.00 +5IR N4 C27 H127 109.345 1.50 +5IR N4 C27 H227 109.345 1.50 +5IR C28 C27 H127 109.400 1.51 +5IR C28 C27 H227 109.400 1.51 +5IR H127 C27 H227 108.058 2.73 +5IR N5 C28 C27 111.845 3.00 +5IR N5 C28 H128 109.017 2.84 +5IR N5 C28 H228 109.017 2.84 +5IR C27 C28 H128 109.049 1.50 +5IR C27 C28 H228 109.049 1.50 +5IR H128 C28 H228 107.773 2.83 +5IR N4 IR N5 101.535 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +5IR sp2_sp2_21 N2 C1 N1 C2 0.000 5.0 1 +5IR sp2_sp2_24 O1 C1 N1 HN1 0.000 5.0 1 +5IR sp2_sp2_25 N1 C1 N2 C4 0.000 5.0 1 +5IR sp2_sp2_28 O1 C1 N2 HN2 0.000 5.0 1 +5IR sp3_sp3_26 N2 C4 C5 C6 -60.000 10.0 3 +5IR sp2_sp3_23 S2 N4 C27 C28 120.000 20.0 6 +5IR sp3_sp3_40 C4 C5 C6 C7 180.000 10.0 3 +5IR sp3_sp3_34 C27 C28 N5 HN5 180.000 10.0 3 +5IR sp3_sp3_49 C5 C6 C7 C8 180.000 10.0 3 +5IR sp3_sp3_58 C6 C7 C8 C9 180.000 10.0 3 +5IR sp3_sp3_67 C7 C8 C9 C10 180.000 10.0 3 +5IR sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 +5IR sp2_sp3_2 C1 N1 C2 C3 120.000 20.0 6 +5IR const_sp2_sp2_1 C14 C11 C12 C13 0.000 0.0 1 +5IR const_sp2_sp2_4 N3 C11 C12 H12 0.000 0.0 1 +5IR const_37 C12 C11 C14 C15 0.000 0.0 1 +5IR const_40 N3 C11 C14 H14 0.000 0.0 1 +5IR const_sp2_sp2_5 C11 C12 C13 C16 0.000 0.0 1 +5IR const_sp2_sp2_8 H12 C12 C13 H13A 0.000 0.0 1 +5IR const_sp2_sp2_9 C12 C13 C16 C15 0.000 0.0 1 +5IR const_12 H13A C13 C16 S2 0.000 0.0 1 +5IR const_17 C11 C14 C15 C16 0.000 0.0 1 +5IR const_20 H14 C14 C15 H15 0.000 0.0 1 +5IR const_13 C14 C15 C16 C13 0.000 0.0 1 +5IR const_16 H15 C15 C16 S2 0.000 0.0 1 +5IR sp3_sp3_76 N4 C27 C28 N5 180.000 10.0 3 +5IR sp3_sp3_32 C6 C5 S1 C3 60.000 10.0 3 +5IR sp3_sp3_10 C2 C3 S1 C5 60.000 10.0 3 +5IR sp3_sp3_2 C3 C2 C4 N2 180.000 10.0 3 +5IR sp3_sp3_16 N1 C2 C3 S1 180.000 10.0 3 +5IR sp2_sp3_7 C1 N2 C4 C2 0.000 20.0 6 +5IR sp2_sp3_20 C27 N4 S2 O3 120.000 20.0 6 +5IR sp2_sp3_15 C15 C16 S2 N4 30.000 20.0 6 +5IR sp2_sp2_29 C9 C10 N3 C11 180.000 5.0 2 +5IR sp2_sp2_32 O2 C10 N3 HN3 180.000 5.0 2 +5IR sp2_sp2_33 C12 C11 N3 C10 180.000 5.0 2 +5IR sp2_sp2_36 C14 C11 N3 HN3 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +5IR chir_1 C2 N1 C3 C4 negative +5IR chir_2 C4 N2 C5 C2 positive +5IR chir_3 C5 S1 C4 C6 positive +5IR chir_4 S2 O3 O4 N4 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +5IR plan-1 C11 0.020 +5IR plan-1 C12 0.020 +5IR plan-1 C13 0.020 +5IR plan-1 C14 0.020 +5IR plan-1 C15 0.020 +5IR plan-1 C16 0.020 +5IR plan-1 H12 0.020 +5IR plan-1 H13A 0.020 +5IR plan-1 H14 0.020 +5IR plan-1 H15 0.020 +5IR plan-1 N3 0.020 +5IR plan-1 S2 0.020 +5IR plan-2 C1 0.020 +5IR plan-2 N1 0.020 +5IR plan-2 N2 0.020 +5IR plan-2 O1 0.020 +5IR plan-3 C1 0.020 +5IR plan-3 C2 0.020 +5IR plan-3 HN1 0.020 +5IR plan-3 N1 0.020 +5IR plan-4 C1 0.020 +5IR plan-4 C4 0.020 +5IR plan-4 HN2 0.020 +5IR plan-4 N2 0.020 +5IR plan-5 C10 0.020 +5IR plan-5 C11 0.020 +5IR plan-5 HN3 0.020 +5IR plan-5 N3 0.020 +5IR plan-6 C10 0.020 +5IR plan-6 C9 0.020 +5IR plan-6 N3 0.020 +5IR plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5IR ring-1 C1 NO +5IR ring-1 N1 NO +5IR ring-1 C2 NO +5IR ring-1 N2 NO +5IR ring-1 C4 NO +5IR ring-2 S1 NO +5IR ring-2 C2 NO +5IR ring-2 C3 NO +5IR ring-2 C4 NO +5IR ring-2 C5 NO +5IR ring-3 C11 YES +5IR ring-3 C12 YES +5IR ring-3 C13 YES +5IR ring-3 C14 YES +5IR ring-3 C15 YES +5IR ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5IR acedrg 289 "dictionary generator" +5IR acedrg_database 12 "data source" +5IR rdkit 2019.09.1 "Chemoinformatics tool" +5IR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +5IR servalcat 0.4.62 'optimization tool' diff --git a/5/5LN.cif b/5/5LN.cif new file mode 100644 index 0000000000..00591cd9dd --- /dev/null +++ b/5/5LN.cif @@ -0,0 +1,149 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +5LN 5LN chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium NON-POLYMER 15 7 . + +data_comp_5LN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +5LN RU1 RU1 RU RU 5.00 9.070 -9.972 -4.610 +5LN C2 C2 C CH2 -1 7.163 -10.079 -4.319 +5LN C1 C1 C CH2 -1 9.026 -8.342 -5.664 +5LN O1 O1 O O -1 8.948 -11.117 -6.358 +5LN O2 O2 O O -1 9.244 -8.880 -2.840 +5LN OC1 OC1 O OH1 0 9.884 -7.449 -5.176 +5LN OC2 OC2 O OH1 0 6.477 -10.190 -5.456 +5LN CL1 CL1 CL CL -1 11.399 -9.996 -4.834 +5LN H1 H1 H H 0 6.886 -9.297 -3.866 +5LN H2 H2 H H 0 6.985 -10.831 -3.776 +5LN H3 H3 H H 0 8.164 -7.956 -5.680 +5LN H4 H4 H H 0 9.280 -8.561 -6.547 +5LN H5 H5 H H 0 8.506 -11.844 -6.197 +5LN H6 H6 H H 0 8.849 -9.305 -2.197 +5LN H7 H7 H H 0 9.644 -7.225 -4.365 +5LN H8 H8 H H 0 5.622 -10.241 -5.276 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5LN C2 C(OH)(H)2 +5LN C1 C(OH)(H)2 +5LN O1 O(H) +5LN O2 O(H) +5LN OC1 O(CHH)(H) +5LN OC2 O(CHH)(H) +5LN CL1 Cl +5LN H1 H(CHO) +5LN H2 H(CHO) +5LN H3 H(CHO) +5LN H4 H(CHO) +5LN H5 H(O) +5LN H6 H(O) +5LN H7 H(OC) +5LN H8 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +5LN C2 RU1 SING n 1.9 0.05 1.9 0.05 +5LN C1 RU1 SING n 1.9 0.05 1.9 0.05 +5LN O1 RU1 SING n 2.08 0.08 2.08 0.08 +5LN O2 RU1 SING n 2.08 0.08 2.08 0.08 +5LN RU1 CL1 SING n 2.34 0.01 2.34 0.01 +5LN C2 OC2 SINGLE n 1.331 0.0195 1.331 0.0195 +5LN C1 OC1 SINGLE n 1.331 0.0195 1.331 0.0195 +5LN C2 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +5LN C2 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +5LN C1 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +5LN C1 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +5LN O1 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +5LN O2 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +5LN OC1 H7 SINGLE n 0.972 0.0180 0.875 0.0200 +5LN OC2 H8 SINGLE n 0.972 0.0180 0.875 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +5LN RU1 C2 OC2 109.47 5.0 +5LN RU1 C2 H1 109.47 5.0 +5LN RU1 C2 H2 109.47 5.0 +5LN RU1 C1 OC1 109.47 5.0 +5LN RU1 C1 H3 109.47 5.0 +5LN RU1 C1 H4 109.47 5.0 +5LN RU1 O1 H5 109.47 5.0 +5LN RU1 O2 H6 109.47 5.0 +5LN OC2 C2 H1 109.471 3.00 +5LN OC2 C2 H2 109.471 3.00 +5LN H1 C2 H2 109.471 3.00 +5LN OC1 C1 H3 109.471 3.00 +5LN OC1 C1 H4 109.471 3.00 +5LN H3 C1 H4 109.471 3.00 +5LN C1 OC1 H7 109.471 3.00 +5LN C2 OC2 H8 109.471 3.00 +5LN CL1 RU1 C2 180.0 5.0 +5LN CL1 RU1 C1 90.0 5.0 +5LN CL1 RU1 O1 90.0 5.0 +5LN CL1 RU1 O2 90.0 5.0 +5LN C2 RU1 C1 90.0 5.0 +5LN C2 RU1 O1 90.0 5.0 +5LN C2 RU1 O2 90.0 5.0 +5LN C1 RU1 O1 90.0 5.0 +5LN C1 RU1 O2 90.0 5.0 +5LN O1 RU1 O2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +5LN sp3_sp3_1 H1 C2 OC2 H8 180.000 10.0 3 +5LN sp3_sp3_3 H3 C1 OC1 H7 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5LN acedrg 289 "dictionary generator" +5LN acedrg_database 12 "data source" +5LN rdkit 2019.09.1 "Chemoinformatics tool" +5LN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +5LN servalcat 0.4.62 'optimization tool' diff --git a/6/670.cif b/6/670.cif new file mode 100644 index 0000000000..6a450e8ee1 --- /dev/null +++ b/6/670.cif @@ -0,0 +1,452 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +670 670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . + +data_comp_670 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +670 FE FE FE FE 2.00 20.371 11.185 13.217 +670 NAA NAA N NRD5 0 17.315 8.655 12.210 +670 NAB NAB N NRD5 0 16.606 7.740 12.811 +670 CAC CAC C CR16 0 17.633 4.892 14.646 +670 CAD CAD C CR16 0 17.154 3.860 15.432 +670 OAE OAE O O 0 13.925 2.554 16.811 +670 CAF CAF C CR5 0 18.583 8.644 12.717 +670 NAG NAG N NR5 0 17.409 7.127 13.719 +670 CAH CAH C CR6 0 16.903 6.063 14.532 +670 CAI CAI C CR6 0 15.941 3.998 16.093 +670 SAJ SAJ S S3 0 15.313 2.690 17.106 +670 NAK NAK N N32 0 16.011 1.306 16.698 +670 CAL CAL C CR15 0 18.645 7.668 13.674 +670 CAM CAM C CR16 0 15.697 6.210 15.195 +670 CAN CAN C CR16 0 15.216 5.175 15.977 +670 OAO OAO O O 0 15.706 2.974 18.446 +670 CAP CAP C CR5 -1 19.631 9.543 12.245 +670 CAQ CAQ C CR15 0 21.031 9.399 12.478 +670 CAR CAR C CR15 0 21.693 10.466 11.843 +670 CAS CAS C CR15 0 20.722 11.277 11.212 +670 CAT CAT C CR15 0 19.453 10.716 11.453 +670 CAU CAU C CR15 -1 19.365 11.371 14.981 +670 CAV CAV C CR15 0 19.192 12.531 14.194 +670 CAW CAW C CR15 0 20.467 13.086 13.948 +670 CAX CAX C CR15 0 21.428 12.268 14.583 +670 CAY CAY C CR15 0 20.747 11.208 15.221 +670 HAC HAC H H 0 18.450 4.800 14.196 +670 HAD HAD H H 0 17.647 3.067 15.511 +670 HNAK HNAK H H 0 15.760 0.647 17.190 +670 HNAA HNAA H H 0 16.006 1.158 15.851 +670 HAL HAL H H 0 19.379 7.413 14.199 +670 HAM HAM H H 0 15.206 7.005 15.111 +670 HAN HAN H H 0 14.400 5.269 16.427 +670 HAQ HAQ H H 0 21.426 8.701 12.975 +670 HAR HAR H H 0 22.622 10.616 11.842 +670 HAS HAS H H 0 20.894 12.060 10.718 +670 HAT HAT H H 0 18.621 11.043 11.152 +670 HAU HAU H H 0 18.679 10.805 15.290 +670 HAV HAV H H 0 18.371 12.874 13.888 +670 HAW HAW H H 0 20.645 13.863 13.449 +670 HAX HAX H H 0 22.359 12.405 14.581 +670 HAY HAY H H 0 21.144 10.515 15.719 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +670 NAA N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|H<1>,3|C<3>} +670 NAB N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +670 CAC C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +670 CAD C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +670 OAE O(SC[6a]NO) +670 CAF C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>} +670 NAG N[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>} +670 CAH C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,3|H<1>} +670 CAI C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +670 SAJ S(C[6a]C[6a]2)(NHH)(O)2 +670 NAK N(SC[6a]OO)(H)2 +670 CAL C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>} +670 CAM C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +670 CAN C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +670 OAO O(SC[6a]NO) +670 CAP C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|N<2>,1|N<3>,3|H<1>} +670 CAQ C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>} +670 CAR C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +670 CAS C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +670 CAT C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>} +670 CAU C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 CAV C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 CAW C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 CAX C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 CAY C[5a](C[5a]C[5a]H)2(H){2|H<1>} +670 HAC H(C[6a]C[6a]2) +670 HAD H(C[6a]C[6a]2) +670 HNAK H(NHS) +670 HNAA H(NHS) +670 HAL H(C[5a]C[5a]N[5a]) +670 HAM H(C[6a]C[6a]2) +670 HAN H(C[6a]C[6a]2) +670 HAQ H(C[5a]C[5a]2) +670 HAR H(C[5a]C[5a]2) +670 HAS H(C[5a]C[5a]2) +670 HAT H(C[5a]C[5a]2) +670 HAU H(C[5a]C[5a]2) +670 HAV H(C[5a]C[5a]2) +670 HAW H(C[5a]C[5a]2) +670 HAX H(C[5a]C[5a]2) +670 HAY H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +670 FE CAP SING n 2.04 0.02 2.04 0.02 +670 FE CAQ SING n 2.04 0.02 2.04 0.02 +670 FE CAR SING n 2.04 0.02 2.04 0.02 +670 FE CAS SING n 2.04 0.02 2.04 0.02 +670 FE CAT SING n 2.04 0.02 2.04 0.02 +670 FE CAU SING n 2.04 0.02 2.04 0.02 +670 FE CAV SING n 2.04 0.02 2.04 0.02 +670 FE CAW SING n 2.04 0.02 2.04 0.02 +670 FE CAX SING n 2.04 0.02 2.04 0.02 +670 FE CAY SING n 2.04 0.02 2.04 0.02 +670 NAA NAB DOUBLE y 1.303 0.0100 1.303 0.0100 +670 NAA CAF SINGLE y 1.365 0.0100 1.365 0.0100 +670 NAB NAG SINGLE y 1.357 0.0100 1.357 0.0100 +670 CAC CAD DOUBLE y 1.383 0.0100 1.383 0.0100 +670 CAC CAH SINGLE y 1.383 0.0100 1.383 0.0100 +670 CAD CAI SINGLE y 1.387 0.0100 1.387 0.0100 +670 OAE SAJ DOUBLE n 1.426 0.0100 1.426 0.0100 +670 CAF CAL DOUBLE y 1.372 0.0169 1.372 0.0169 +670 CAF CAP SINGLE n 1.459 0.0100 1.459 0.0100 +670 NAG CAH SINGLE n 1.428 0.0100 1.428 0.0100 +670 NAG CAL SINGLE y 1.350 0.0100 1.350 0.0100 +670 CAH CAM DOUBLE y 1.383 0.0100 1.383 0.0100 +670 CAI SAJ SINGLE n 1.767 0.0100 1.767 0.0100 +670 CAI CAN DOUBLE y 1.387 0.0100 1.387 0.0100 +670 SAJ NAK SINGLE n 1.602 0.0108 1.602 0.0108 +670 SAJ OAO DOUBLE n 1.426 0.0100 1.426 0.0100 +670 CAM CAN SINGLE y 1.383 0.0100 1.383 0.0100 +670 CAP CAQ SINGLE y 1.429 0.0100 1.429 0.0100 +670 CAP CAT SINGLE y 1.429 0.0100 1.429 0.0100 +670 CAQ CAR DOUBLE y 1.404 0.0200 1.404 0.0200 +670 CAR CAS SINGLE y 1.411 0.0182 1.411 0.0182 +670 CAS CAT DOUBLE y 1.404 0.0200 1.404 0.0200 +670 CAU CAV SINGLE y 1.411 0.0182 1.411 0.0182 +670 CAU CAY SINGLE y 1.411 0.0182 1.411 0.0182 +670 CAV CAW DOUBLE y 1.411 0.0182 1.411 0.0182 +670 CAW CAX SINGLE y 1.411 0.0182 1.411 0.0182 +670 CAX CAY DOUBLE y 1.411 0.0182 1.411 0.0182 +670 CAC HAC SINGLE n 1.085 0.0150 0.938 0.0117 +670 CAD HAD SINGLE n 1.085 0.0150 0.937 0.0168 +670 NAK HNAK SINGLE n 1.018 0.0520 0.860 0.0200 +670 NAK HNAA SINGLE n 1.018 0.0520 0.860 0.0200 +670 CAL HAL SINGLE n 1.085 0.0150 0.937 0.0137 +670 CAM HAM SINGLE n 1.085 0.0150 0.938 0.0117 +670 CAN HAN SINGLE n 1.085 0.0150 0.937 0.0168 +670 CAQ HAQ SINGLE n 1.085 0.0150 0.943 0.0157 +670 CAR HAR SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAS HAS SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAT HAT SINGLE n 1.085 0.0150 0.943 0.0157 +670 CAU HAU SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAV HAV SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAW HAW SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAX HAX SINGLE n 1.085 0.0150 0.941 0.0156 +670 CAY HAY SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +670 NAB NAA CAF 108.688 1.50 +670 NAA NAB NAG 107.191 1.50 +670 CAD CAC CAH 119.448 1.50 +670 CAD CAC HAC 120.264 1.50 +670 CAH CAC HAC 120.288 1.50 +670 CAC CAD CAI 119.805 1.50 +670 CAC CAD HAD 120.083 1.50 +670 CAI CAD HAD 120.112 1.50 +670 NAA CAF CAL 108.069 1.50 +670 NAA CAF CAP 121.909 3.00 +670 CAL CAF CAP 130.022 3.00 +670 NAB NAG CAH 119.787 1.50 +670 NAB NAG CAL 110.305 1.50 +670 CAH NAG CAL 129.908 3.00 +670 CAC CAH NAG 119.542 1.50 +670 CAC CAH CAM 120.916 1.50 +670 NAG CAH CAM 119.542 1.50 +670 CAD CAI SAJ 119.711 1.50 +670 CAD CAI CAN 120.578 1.50 +670 SAJ CAI CAN 119.712 1.50 +670 OAE SAJ CAI 107.403 1.50 +670 OAE SAJ NAK 107.150 1.50 +670 OAE SAJ OAO 119.006 1.50 +670 CAI SAJ NAK 108.409 1.50 +670 CAI SAJ OAO 107.403 1.50 +670 NAK SAJ OAO 107.150 1.50 +670 SAJ NAK HNAK 113.417 3.00 +670 SAJ NAK HNAA 113.417 3.00 +670 HNAK NAK HNAA 116.246 3.00 +670 CAF CAL NAG 105.746 1.50 +670 CAF CAL HAL 128.244 3.00 +670 NAG CAL HAL 126.010 3.00 +670 CAH CAM CAN 119.448 1.50 +670 CAH CAM HAM 120.288 1.50 +670 CAN CAM HAM 120.264 1.50 +670 CAI CAN CAM 119.805 1.50 +670 CAI CAN HAN 120.112 1.50 +670 CAM CAN HAN 120.083 1.50 +670 CAF CAP CAQ 126.159 1.50 +670 CAF CAP CAT 126.159 1.50 +670 CAQ CAP CAT 107.682 2.33 +670 CAP CAQ CAR 108.153 1.50 +670 CAP CAQ HAQ 124.872 1.91 +670 CAR CAQ HAQ 126.976 2.30 +670 CAQ CAR CAS 108.006 1.50 +670 CAQ CAR HAR 125.997 2.30 +670 CAS CAR HAR 125.997 2.30 +670 CAR CAS CAT 108.006 1.50 +670 CAR CAS HAS 125.997 2.30 +670 CAT CAS HAS 125.997 2.30 +670 CAP CAT CAS 108.153 1.50 +670 CAP CAT HAT 124.872 1.91 +670 CAS CAT HAT 126.976 2.30 +670 CAV CAU CAY 108.000 1.50 +670 CAV CAU HAU 126.000 2.30 +670 CAY CAU HAU 126.000 2.30 +670 CAU CAV CAW 108.000 1.50 +670 CAU CAV HAV 126.000 2.30 +670 CAW CAV HAV 126.000 2.30 +670 CAV CAW CAX 108.000 1.50 +670 CAV CAW HAW 126.000 2.30 +670 CAX CAW HAW 126.000 2.30 +670 CAW CAX CAY 108.000 1.50 +670 CAW CAX HAX 126.000 2.30 +670 CAY CAX HAX 126.000 2.30 +670 CAU CAY CAX 108.000 1.50 +670 CAU CAY HAY 126.000 2.30 +670 CAX CAY HAY 126.000 2.30 +670 CAP FE CAQ 40.577 0.831 +670 CAP FE CAR 68.252 0.9 +670 CAP FE CAS 68.252 0.9 +670 CAP FE CAT 40.577 0.831 +670 CAP FE CAU 108.247 2.624 +670 CAP FE CAV 123.312 5.668 +670 CAP FE CAW 158.843 7.456 +670 CAP FE CAX 158.843 7.456 +670 CAP FE CAY 123.312 5.668 +670 CAQ FE CAR 40.577 0.831 +670 CAQ FE CAS 68.252 0.9 +670 CAQ FE CAT 68.252 0.9 +670 CAQ FE CAU 123.312 5.668 +670 CAQ FE CAV 158.843 7.456 +670 CAQ FE CAW 158.843 7.456 +670 CAQ FE CAX 123.312 5.668 +670 CAQ FE CAY 108.247 2.624 +670 CAR FE CAS 40.577 0.831 +670 CAR FE CAT 68.252 0.9 +670 CAR FE CAU 158.843 7.456 +670 CAR FE CAV 158.843 7.456 +670 CAR FE CAW 123.312 5.668 +670 CAR FE CAX 108.247 2.624 +670 CAR FE CAY 123.312 5.668 +670 CAS FE CAT 40.577 0.831 +670 CAS FE CAU 158.843 7.456 +670 CAS FE CAV 123.312 5.668 +670 CAS FE CAW 108.247 2.624 +670 CAS FE CAX 123.312 5.668 +670 CAS FE CAY 158.843 7.456 +670 CAT FE CAU 123.312 5.668 +670 CAT FE CAV 108.247 2.624 +670 CAT FE CAW 123.312 5.668 +670 CAT FE CAX 158.843 7.456 +670 CAT FE CAY 158.843 7.456 +670 CAU FE CAV 40.577 0.831 +670 CAU FE CAW 68.252 0.9 +670 CAU FE CAX 68.252 0.9 +670 CAU FE CAY 40.577 0.831 +670 CAV FE CAW 40.577 0.831 +670 CAV FE CAX 68.252 0.9 +670 CAV FE CAY 68.252 0.9 +670 CAW FE CAX 40.577 0.831 +670 CAW FE CAY 68.252 0.9 +670 CAX FE CAY 40.577 0.831 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +670 const_21 CAF NAA NAB NAG 0.000 0.0 1 +670 const_64 CAL CAF NAA NAB 0.000 0.0 1 +670 const_13 CAH CAM CAN CAI 0.000 0.0 1 +670 const_16 HAM CAM CAN HAN 0.000 0.0 1 +670 const_32 CAT CAP CAQ CAR 0.000 0.0 1 +670 const_35 CAF CAP CAQ HAQ 0.000 0.0 1 +670 const_78 CAQ CAP CAT CAS 0.000 0.0 1 +670 const_81 CAF CAP CAT HAT 0.000 0.0 1 +670 const_36 CAP CAQ CAR CAS 0.000 0.0 1 +670 const_39 HAQ CAQ CAR HAR 0.000 0.0 1 +670 const_40 CAQ CAR CAS CAT 0.000 0.0 1 +670 const_43 HAR CAR CAS HAS 0.000 0.0 1 +670 const_44 CAR CAS CAT CAP 0.000 0.0 1 +670 const_47 HAS CAS CAT HAT 0.000 0.0 1 +670 const_22 NAA NAB NAG CAL 0.000 0.0 1 +670 const_48 CAY CAU CAV CAW 0.000 0.0 1 +670 const_51 HAU CAU CAV HAV 0.000 0.0 1 +670 const_82 CAV CAU CAY CAX 0.000 0.0 1 +670 const_85 HAU CAU CAY HAY 0.000 0.0 1 +670 const_52 CAU CAV CAW CAX 0.000 0.0 1 +670 const_55 HAV CAV CAW HAW 0.000 0.0 1 +670 const_56 CAV CAW CAX CAY 0.000 0.0 1 +670 const_59 HAW CAW CAX HAX 0.000 0.0 1 +670 const_60 CAW CAX CAY CAU 0.000 0.0 1 +670 const_63 HAX CAX CAY HAY 0.000 0.0 1 +670 const_sp2_sp2_1 CAH CAC CAD CAI 0.000 0.0 1 +670 const_sp2_sp2_4 HAC CAC CAD HAD 0.000 0.0 1 +670 const_66 CAD CAC CAH CAM 0.000 0.0 1 +670 const_69 HAC CAC CAH NAG 0.000 0.0 1 +670 const_sp2_sp2_5 CAC CAD CAI CAN 0.000 0.0 1 +670 const_sp2_sp2_8 HAD CAD CAI SAJ 0.000 0.0 1 +670 const_28 NAA CAF CAL NAG 0.000 0.0 1 +670 const_31 CAP CAF CAL HAL 0.000 0.0 1 +670 sp2_sp2_70 CAL CAF CAP CAQ 180.000 5.0 2 +670 sp2_sp2_73 NAA CAF CAP CAT 180.000 5.0 2 +670 const_24 CAF CAL NAG NAB 0.000 0.0 1 +670 const_27 HAL CAL NAG CAH 0.000 0.0 1 +670 sp2_sp2_74 CAC CAH NAG CAL 180.000 5.0 2 +670 sp2_sp2_77 CAM CAH NAG NAB 180.000 5.0 2 +670 const_17 CAC CAH CAM CAN 0.000 0.0 1 +670 const_20 NAG CAH CAM HAM 0.000 0.0 1 +670 const_sp2_sp2_9 CAD CAI CAN CAM 0.000 0.0 1 +670 const_12 SAJ CAI CAN HAN 0.000 0.0 1 +670 sp2_sp3_1 CAD CAI SAJ OAE 150.000 20.0 6 +670 sp3_sp3_2 HNAK NAK SAJ OAE -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +670 chir_1 SAJ OAE OAO NAK both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +670 plan-1 CAF 0.020 +670 plan-1 CAH 0.020 +670 plan-1 CAL 0.020 +670 plan-1 CAP 0.020 +670 plan-1 HAL 0.020 +670 plan-1 NAA 0.020 +670 plan-1 NAB 0.020 +670 plan-1 NAG 0.020 +670 plan-2 CAC 0.020 +670 plan-2 CAD 0.020 +670 plan-2 CAH 0.020 +670 plan-2 CAI 0.020 +670 plan-2 CAM 0.020 +670 plan-2 CAN 0.020 +670 plan-2 HAC 0.020 +670 plan-2 HAD 0.020 +670 plan-2 HAM 0.020 +670 plan-2 HAN 0.020 +670 plan-2 NAG 0.020 +670 plan-2 SAJ 0.020 +670 plan-3 CAF 0.020 +670 plan-3 CAP 0.020 +670 plan-3 CAQ 0.020 +670 plan-3 CAR 0.020 +670 plan-3 CAS 0.020 +670 plan-3 CAT 0.020 +670 plan-3 HAQ 0.020 +670 plan-3 HAR 0.020 +670 plan-3 HAS 0.020 +670 plan-3 HAT 0.020 +670 plan-4 CAU 0.020 +670 plan-4 CAV 0.020 +670 plan-4 CAW 0.020 +670 plan-4 CAX 0.020 +670 plan-4 CAY 0.020 +670 plan-4 HAU 0.020 +670 plan-4 HAV 0.020 +670 plan-4 HAW 0.020 +670 plan-4 HAX 0.020 +670 plan-4 HAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +670 ring-1 NAA YES +670 ring-1 NAB YES +670 ring-1 CAF YES +670 ring-1 NAG YES +670 ring-1 CAL YES +670 ring-2 CAC YES +670 ring-2 CAD YES +670 ring-2 CAH YES +670 ring-2 CAI YES +670 ring-2 CAM YES +670 ring-2 CAN YES +670 ring-3 CAP YES +670 ring-3 CAQ YES +670 ring-3 CAR YES +670 ring-3 CAS YES +670 ring-3 CAT YES +670 ring-4 CAU YES +670 ring-4 CAV YES +670 ring-4 CAW YES +670 ring-4 CAX YES +670 ring-4 CAY YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +670 acedrg 289 "dictionary generator" +670 acedrg_database 12 "data source" +670 rdkit 2019.09.1 "Chemoinformatics tool" +670 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +670 servalcat 0.4.62 'optimization tool' diff --git a/6/68G.cif b/6/68G.cif new file mode 100644 index 0000000000..a1a7cbb62c --- /dev/null +++ b/6/68G.cif @@ -0,0 +1,970 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +68G 68G "13'2-hydroxyl-Chlorophyll a" NON-POLYMER 136 65 . + +data_comp_68G + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +68G MG MG MG MG 2.00 -10.177 5.604 -40.861 +68G C1 C1 C CH2 0 -1.272 6.509 -38.758 +68G C2 C2 C C1 0 -1.409 7.354 -39.988 +68G C3 C3 C C 0 -1.667 6.987 -41.253 +68G C4 C4 C CH3 0 -1.517 5.601 -41.845 +68G C5 C5 C CH2 0 -2.218 8.026 -42.216 +68G C6 C6 C CH2 0 -3.635 8.561 -41.927 +68G C7 C7 C CH2 0 -4.787 7.551 -41.707 +68G C8 C8 C CH1 0 -5.401 6.924 -43.001 +68G C9 C9 C CH3 0 -6.591 7.761 -43.532 +68G C10 C10 C CH2 0 -5.761 5.408 -42.903 +68G C11 C11 C CH2 0 -5.465 4.578 -44.169 +68G C12 C12 C CH2 0 -6.175 3.209 -44.269 +68G C13 C13 C CH1 0 -5.382 2.075 -44.996 +68G C14 C14 C CH3 0 -5.488 2.182 -46.539 +68G C15 C15 C CH2 0 -5.694 0.631 -44.492 +68G C16 C16 C CH2 0 -4.459 -0.273 -44.322 +68G C17 C17 C CH2 0 -4.721 -1.732 -43.894 +68G C18 C18 C CH1 0 -3.749 -2.801 -44.452 +68G C19 C19 C CH3 0 -3.571 -3.999 -43.499 +68G C20 C20 C CH3 0 -4.128 -3.276 -45.872 +68G O2A O2A O O 0 -2.590 6.149 -38.260 +68G CGA CGA C C 0 -2.959 4.864 -38.056 +68G O1A O1A O O 0 -2.418 4.145 -37.245 +68G CBA CBA C CH2 0 -4.105 4.460 -38.943 +68G CAA CAA C CH2 0 -5.299 3.828 -38.228 +68G C2A C2A C CR5 0 -6.581 3.827 -39.021 +68G C3A C3A C CR5 0 -6.938 2.867 -39.985 +68G CMA CMA C CH3 0 -6.081 1.683 -40.356 +68G C4A C4A C CR5 0 -8.177 3.201 -40.484 +68G CHB CHB C C1 0 -8.907 2.541 -41.493 +68G NA NA N NRD5 -1 -8.603 4.355 -39.919 +68G C1A C1A C CR5 0 -7.654 4.757 -38.989 +68G CHA CHA C CR5 0 -7.931 5.977 -38.223 +68G CBD CBD C CT 0 -7.251 6.540 -36.996 +68G CGD CGD C C 0 -5.899 7.184 -37.281 +68G O1D O1D O O 0 -4.937 7.036 -36.581 +68G O2D O2D O O 0 -5.918 7.897 -38.409 +68G CED CED C CH3 0 -5.667 9.323 -38.309 +68G O O O OC -1 -7.190 5.542 -35.986 +68G CAD CAD C CR5 0 -8.209 7.617 -36.476 +68G OBD OBD O O 0 -8.105 8.146 -35.387 +68G C3D C3D C CR55 0 -9.201 7.837 -37.533 +68G C2D C2D C CR5 0 -10.276 8.657 -37.920 +68G CMD CMD C CH3 0 -10.801 9.813 -37.133 +68G C4D C4D C CR55 0 -9.029 6.883 -38.541 +68G ND ND N NRD5 0 -9.915 7.050 -39.510 +68G C1D C1D C CR5 0 -10.704 8.147 -39.162 +68G CHD CHD C C1 0 -11.750 8.596 -39.978 +68G C4C C4C C CR5 0 -12.210 8.029 -41.186 +68G NC NC N NRD5 -1 -11.663 6.911 -41.733 +68G C3C C3C C CR5 0 -13.238 8.459 -42.001 +68G CAC CAC C CH2 0 -14.113 9.665 -41.762 +68G CBC CBC C CH3 0 -13.528 10.942 -42.349 +68G C2C C2C C CR5 0 -13.306 7.594 -43.062 +68G CMC CMC C CH3 0 -14.289 7.680 -44.202 +68G C1C C1C C CR5 0 -12.322 6.646 -42.886 +68G CHC CHC C C1 0 -12.009 5.539 -43.703 +68G C4B C4B C CR5 0 -11.178 4.418 -43.481 +68G NB NB N NRD5 0 -10.438 4.235 -42.358 +68G C1B C1B C CR5 0 -9.794 3.044 -42.470 +68G C2B C2B C CR5 0 -10.106 2.487 -43.690 +68G CMB CMB C CH3 0 -9.596 1.182 -44.246 +68G C3B C3B C CR5 0 -10.974 3.339 -44.322 +68G CAB CAB C CH2 0 -11.598 3.137 -45.681 +68G CBB CBB C CH3 0 -12.958 2.457 -45.611 +68G H1 H1 H H 0 -0.795 7.015 -38.065 +68G H2 H2 H H 0 -0.756 5.697 -38.957 +68G H3 H3 H H 0 -1.383 8.282 -39.814 +68G H4 H4 H H 0 -1.043 5.021 -41.232 +68G H5 H5 H H 0 -1.017 5.650 -42.675 +68G H6 H6 H H 0 -2.393 5.228 -42.023 +68G H7 H7 H H 0 -2.219 7.658 -43.122 +68G H8 H8 H H 0 -1.609 8.790 -42.221 +68G H9 H9 H H 0 -3.879 9.156 -42.670 +68G H10 H10 H H 0 -3.569 9.124 -41.125 +68G H11 H11 H H 0 -5.499 8.009 -41.207 +68G H12 H12 H H 0 -4.455 6.831 -41.129 +68G H13 H13 H H 0 -4.684 6.977 -43.688 +68G H14 H14 H H 0 -6.919 7.377 -44.363 +68G H15 H15 H H 0 -6.303 8.675 -43.695 +68G H16 H16 H H 0 -7.308 7.763 -42.876 +68G H17 H17 H H 0 -6.716 5.320 -42.687 +68G H18 H18 H H 0 -5.260 5.005 -42.160 +68G H19 H19 H H 0 -4.493 4.441 -44.217 +68G H20 H20 H H 0 -5.718 5.108 -44.957 +68G H21 H21 H H 0 -7.030 3.342 -44.734 +68G H22 H22 H H 0 -6.387 2.909 -43.358 +68G H23 H23 H H 0 -4.427 2.229 -44.762 +68G H24 H24 H H 0 -4.950 1.487 -46.956 +68G H25 H25 H H 0 -5.166 3.051 -46.833 +68G H26 H26 H H 0 -6.415 2.074 -46.811 +68G H27 H27 H H 0 -6.311 0.196 -45.122 +68G H28 H28 H H 0 -6.153 0.680 -43.626 +68G H29 H29 H H 0 -3.871 0.138 -43.650 +68G H30 H30 H H 0 -3.962 -0.276 -45.170 +68G H31 H31 H H 0 -5.636 -1.976 -44.156 +68G H32 H32 H H 0 -4.687 -1.761 -42.913 +68G H33 H33 H H 0 -2.856 -2.374 -44.528 +68G H34 H34 H H 0 -2.923 -4.622 -43.871 +68G H35 H35 H H 0 -4.423 -4.453 -43.380 +68G H36 H36 H H 0 -3.252 -3.683 -42.636 +68G H37 H37 H H 0 -4.161 -2.512 -46.473 +68G H38 H38 H H 0 -5.001 -3.707 -45.853 +68G H39 H39 H H 0 -3.464 -3.909 -46.197 +68G H40 H40 H H 0 -3.772 3.821 -39.614 +68G H41 H41 H H 0 -4.424 5.252 -39.432 +68G H42 H42 H H 0 -5.441 4.304 -37.385 +68G H43 H43 H H 0 -5.065 2.907 -37.979 +68G H44 H44 H H 0 -6.586 1.055 -40.894 +68G H45 H45 H H 0 -5.781 1.230 -39.551 +68G H46 H46 H H 0 -5.308 1.987 -40.860 +68G H47 H47 H H 0 -8.657 1.638 -41.619 +68G H48 H48 H H 0 -6.341 9.732 -37.742 +68G H49 H49 H H 0 -5.706 9.720 -39.195 +68G H50 H50 H H 0 -4.786 9.471 -37.927 +68G H52 H52 H H 0 -11.117 10.503 -37.739 +68G H53 H53 H H 0 -10.091 10.173 -36.574 +68G H54 H54 H H 0 -11.535 9.516 -36.570 +68G H55 H55 H H 0 -12.201 9.369 -39.670 +68G H56 H56 H H 0 -14.236 9.789 -40.793 +68G H57 H57 H H 0 -15.004 9.512 -42.152 +68G H58 H58 H H 0 -14.129 11.689 -42.170 +68G H59 H59 H H 0 -13.418 10.838 -43.312 +68G H60 H60 H H 0 -12.660 11.120 -41.942 +68G H61 H61 H H 0 -13.942 7.217 -44.980 +68G H62 H62 H H 0 -14.442 8.609 -44.439 +68G H63 H63 H H 0 -15.131 7.274 -43.937 +68G H64 H64 H H 0 -12.466 5.525 -44.531 +68G H65 H65 H H 0 -10.286 0.754 -44.778 +68G H66 H66 H H 0 -9.350 0.584 -43.523 +68G H67 H67 H H 0 -8.818 1.348 -44.803 +68G H68 H68 H H 0 -10.999 2.596 -46.245 +68G H69 H69 H H 0 -11.702 4.010 -46.123 +68G H70 H70 H H 0 -13.314 2.346 -46.512 +68G H71 H71 H H 0 -13.570 3.004 -45.086 +68G H72 H72 H H 0 -12.864 1.582 -45.191 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +68G C1 C(CCH)(OC)(H)2 +68G C2 C(CHHO)(CCC)(H) +68G C3 C(CCHH)(CH3)(CCH) +68G C4 C(CCC)(H)3 +68G C5 C(CCHH)(CCC)(H)2 +68G C6 C(CCHH)2(H)2 +68G C7 C(CCCH)(CCHH)(H)2 +68G C8 C(CCHH)2(CH3)(H) +68G C9 C(CCCH)(H)3 +68G C10 C(CCCH)(CCHH)(H)2 +68G C11 C(CCHH)2(H)2 +68G C12 C(CCCH)(CCHH)(H)2 +68G C13 C(CCHH)2(CH3)(H) +68G C14 C(CCCH)(H)3 +68G C15 C(CCCH)(CCHH)(H)2 +68G C16 C(CCHH)2(H)2 +68G C17 C(CCCH)(CCHH)(H)2 +68G C18 C(CCHH)(CH3)2(H) +68G C19 C(CCCH)(H)3 +68G C20 C(CCCH)(H)3 +68G O2A O(CCHH)(CCO) +68G CGA C(CCHH)(OC)(O) +68G O1A O(CCO) +68G CBA C(CC[5a]HH)(COO)(H)2 +68G CAA C(C[5a]C[5a]2)(CCHH)(H)2 +68G C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +68G C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +68G CMA C(C[5a]C[5a]2)(H)3 +68G C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G CHB C(C[5a]C[5a]N[5a])2(H) +68G NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +68G C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|N<2>,1|O<1>,4|C<3>} +68G CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CO){1|C<4>,1|O<1>,4|C<3>} +68G CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(O){2|C<3>,2|N<2>} +68G CGD C(C[5]C[5]2O)(OC)(O) +68G O1D O(CC[5]O) +68G O2D O(CC[5]O)(CH3) +68G CED C(OC)(H)3 +68G O O(C[5]C[5]2C) +68G CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CO)(O){1|C<4>,1|N<2>,2|C<3>} +68G OBD O(C[5]C[5,5a]C[5]) +68G C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|O<1>,3|C<3>} +68G C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +68G CMD C(C[5a]C[5,5a]C[5a])(H)3 +68G C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|N<2>,2|O<1>,3|C<3>} +68G ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +68G C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +68G CHD C(C[5a]C[5a]N[5a])2(H) +68G C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G NC N[5a](C[5a]C[5a]C)2{2|C<4>} +68G C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +68G CAC C(C[5a]C[5a]2)(CH3)(H)2 +68G CBC C(CC[5a]HH)(H)3 +68G C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +68G CMC C(C[5a]C[5a]2)(H)3 +68G C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G CHC C(C[5a]C[5a]N[5a])2(H) +68G C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G NB N[5a](C[5a]C[5a]C)2{2|C<4>} +68G C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +68G C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +68G CMB C(C[5a]C[5a]2)(H)3 +68G C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +68G CAB C(C[5a]C[5a]2)(CH3)(H)2 +68G CBB C(CC[5a]HH)(H)3 +68G H1 H(CCHO) +68G H2 H(CCHO) +68G H3 H(CCC) +68G H4 H(CCHH) +68G H5 H(CCHH) +68G H6 H(CCHH) +68G H7 H(CCCH) +68G H8 H(CCCH) +68G H9 H(CCCH) +68G H10 H(CCCH) +68G H11 H(CCCH) +68G H12 H(CCCH) +68G H13 H(CC3) +68G H14 H(CCHH) +68G H15 H(CCHH) +68G H16 H(CCHH) +68G H17 H(CCCH) +68G H18 H(CCCH) +68G H19 H(CCCH) +68G H20 H(CCCH) +68G H21 H(CCCH) +68G H22 H(CCCH) +68G H23 H(CC3) +68G H24 H(CCHH) +68G H25 H(CCHH) +68G H26 H(CCHH) +68G H27 H(CCCH) +68G H28 H(CCCH) +68G H29 H(CCCH) +68G H30 H(CCCH) +68G H31 H(CCCH) +68G H32 H(CCCH) +68G H33 H(CC3) +68G H34 H(CCHH) +68G H35 H(CCHH) +68G H36 H(CCHH) +68G H37 H(CCHH) +68G H38 H(CCHH) +68G H39 H(CCHH) +68G H40 H(CCCH) +68G H41 H(CCCH) +68G H42 H(CC[5a]CH) +68G H43 H(CC[5a]CH) +68G H44 H(CC[5a]HH) +68G H45 H(CC[5a]HH) +68G H46 H(CC[5a]HH) +68G H47 H(CC[5a]2) +68G H48 H(CHHO) +68G H49 H(CHHO) +68G H50 H(CHHO) +68G H52 H(CC[5a]HH) +68G H53 H(CC[5a]HH) +68G H54 H(CC[5a]HH) +68G H55 H(CC[5a]2) +68G H56 H(CC[5a]CH) +68G H57 H(CC[5a]CH) +68G H58 H(CCHH) +68G H59 H(CCHH) +68G H60 H(CCHH) +68G H61 H(CC[5a]HH) +68G H62 H(CC[5a]HH) +68G H63 H(CC[5a]HH) +68G H64 H(CC[5a]2) +68G H65 H(CC[5a]HH) +68G H66 H(CC[5a]HH) +68G H67 H(CC[5a]HH) +68G H68 H(CC[5a]CH) +68G H69 H(CC[5a]CH) +68G H70 H(CCHH) +68G H71 H(CCHH) +68G H72 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +68G NA MG SING n 2.13 0.09 2.13 0.09 +68G ND MG SING n 2.13 0.09 2.13 0.09 +68G NC MG SING n 2.13 0.09 2.13 0.09 +68G MG NB SING n 2.13 0.09 2.13 0.09 +68G C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +68G C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +68G C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +68G C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +68G C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +68G C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +68G C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +68G C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +68G C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +68G C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +68G C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +68G C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +68G C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +68G C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +68G C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +68G C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +68G C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +68G C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +68G C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +68G C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +68G O2A CGA SINGLE n 1.343 0.0157 1.343 0.0157 +68G CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +68G CGA CBA SINGLE n 1.502 0.0100 1.502 0.0100 +68G CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +68G CAA C2A SINGLE n 1.501 0.0100 1.501 0.0100 +68G C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +68G C2A C1A SINGLE y 1.396 0.0200 1.396 0.0200 +68G C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +68G C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +68G C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +68G C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +68G CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +68G NA C1A SINGLE y 1.385 0.0100 1.385 0.0100 +68G C1A CHA DOUBLE n 1.456 0.0115 1.456 0.0115 +68G CHA CBD SINGLE n 1.493 0.0200 1.493 0.0200 +68G CHA C4D SINGLE n 1.462 0.0200 1.462 0.0200 +68G CBD CGD SINGLE n 1.510 0.0200 1.510 0.0200 +68G CBD O SINGLE n 1.421 0.0174 1.421 0.0174 +68G CBD CAD SINGLE n 1.530 0.0200 1.530 0.0200 +68G CGD O1D DOUBLE n 1.197 0.0100 1.197 0.0100 +68G CGD O2D SINGLE n 1.329 0.0105 1.329 0.0105 +68G O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +68G CAD OBD DOUBLE n 1.215 0.0114 1.215 0.0114 +68G CAD C3D SINGLE n 1.467 0.0164 1.467 0.0164 +68G C3D C2D DOUBLE y 1.421 0.0200 1.421 0.0200 +68G C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +68G C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +68G C2D C1D SINGLE y 1.403 0.0200 1.403 0.0200 +68G C4D ND DOUBLE y 1.322 0.0200 1.322 0.0200 +68G ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +68G C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +68G CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +68G C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +68G C4C C3C DOUBLE y 1.374 0.0147 1.374 0.0147 +68G NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +68G C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +68G C3C C2C SINGLE y 1.361 0.0149 1.361 0.0149 +68G CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +68G C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +68G C2C C1C DOUBLE y 1.361 0.0165 1.361 0.0165 +68G C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +68G CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +68G C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +68G C4B C3B SINGLE y 1.374 0.0147 1.374 0.0147 +68G NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +68G C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +68G C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +68G C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +68G C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +68G CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +68G C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +68G C1 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +68G C2 H3 SINGLE n 1.085 0.0150 0.943 0.0155 +68G C4 H4 SINGLE n 1.092 0.0100 0.969 0.0191 +68G C4 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +68G C4 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +68G C5 H7 SINGLE n 1.092 0.0100 0.977 0.0121 +68G C5 H8 SINGLE n 1.092 0.0100 0.977 0.0121 +68G C6 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +68G C6 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +68G C7 H11 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C7 H12 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C8 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +68G C9 H14 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C9 H15 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C9 H16 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C10 H17 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C10 H18 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C11 H19 SINGLE n 1.092 0.0100 0.982 0.0163 +68G C11 H20 SINGLE n 1.092 0.0100 0.982 0.0163 +68G C12 H21 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C12 H22 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C13 H23 SINGLE n 1.092 0.0100 0.994 0.0103 +68G C14 H24 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C14 H25 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C14 H26 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C15 H27 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C15 H28 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C16 H29 SINGLE n 1.092 0.0100 0.982 0.0163 +68G C16 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +68G C17 H31 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C17 H32 SINGLE n 1.092 0.0100 0.982 0.0111 +68G C18 H33 SINGLE n 1.092 0.0100 0.992 0.0164 +68G C19 H34 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C19 H35 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C19 H36 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C20 H37 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C20 H38 SINGLE n 1.092 0.0100 0.972 0.0156 +68G C20 H39 SINGLE n 1.092 0.0100 0.972 0.0156 +68G CBA H40 SINGLE n 1.092 0.0100 0.985 0.0125 +68G CBA H41 SINGLE n 1.092 0.0100 0.985 0.0125 +68G CAA H42 SINGLE n 1.092 0.0100 0.983 0.0149 +68G CAA H43 SINGLE n 1.092 0.0100 0.983 0.0149 +68G CMA H44 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMA H45 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMA H46 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CHB H47 SINGLE n 1.085 0.0150 0.948 0.0107 +68G CED H48 SINGLE n 1.092 0.0100 0.971 0.0163 +68G CED H49 SINGLE n 1.092 0.0100 0.971 0.0163 +68G CED H50 SINGLE n 1.092 0.0100 0.971 0.0163 +68G CMD H52 SINGLE n 1.092 0.0100 0.972 0.0113 +68G CMD H53 SINGLE n 1.092 0.0100 0.972 0.0113 +68G CMD H54 SINGLE n 1.092 0.0100 0.972 0.0113 +68G CHD H55 SINGLE n 1.085 0.0150 0.948 0.0107 +68G CAC H56 SINGLE n 1.092 0.0100 0.985 0.0107 +68G CAC H57 SINGLE n 1.092 0.0100 0.985 0.0107 +68G CBC H58 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CBC H59 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CBC H60 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CMC H61 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMC H62 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMC H63 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CHC H64 SINGLE n 1.085 0.0150 0.948 0.0107 +68G CMB H65 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMB H66 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CMB H67 SINGLE n 1.092 0.0100 0.971 0.0135 +68G CAB H68 SINGLE n 1.092 0.0100 0.985 0.0107 +68G CAB H69 SINGLE n 1.092 0.0100 0.985 0.0107 +68G CBB H70 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CBB H71 SINGLE n 1.092 0.0100 0.975 0.0134 +68G CBB H72 SINGLE n 1.092 0.0100 0.975 0.0134 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +68G C2 C1 O2A 109.743 3.00 +68G C2 C1 H1 109.744 1.70 +68G C2 C1 H2 109.744 1.70 +68G O2A C1 H1 109.337 1.50 +68G O2A C1 H2 109.337 1.50 +68G H1 C1 H2 108.530 1.50 +68G C1 C2 C3 126.687 1.50 +68G C1 C2 H3 116.859 3.00 +68G C3 C2 H3 116.454 1.50 +68G C2 C3 C4 123.136 3.00 +68G C2 C3 C5 121.464 3.00 +68G C4 C3 C5 115.400 1.50 +68G C3 C4 H4 109.593 1.50 +68G C3 C4 H5 109.593 1.50 +68G C3 C4 H6 109.593 1.50 +68G H4 C4 H5 109.310 2.16 +68G H4 C4 H6 109.310 2.16 +68G H5 C4 H6 109.310 2.16 +68G C3 C5 C6 113.665 2.18 +68G C3 C5 H7 108.787 1.50 +68G C3 C5 H8 108.787 1.50 +68G C6 C5 H7 108.443 1.50 +68G C6 C5 H8 108.443 1.50 +68G H7 C5 H8 107.670 1.50 +68G C5 C6 C7 113.945 2.56 +68G C5 C6 H9 108.455 2.25 +68G C5 C6 H10 108.455 2.25 +68G C7 C6 H9 108.686 1.50 +68G C7 C6 H10 108.686 1.50 +68G H9 C6 H10 107.566 1.82 +68G C6 C7 C8 113.555 1.50 +68G C6 C7 H11 108.411 1.50 +68G C6 C7 H12 108.411 1.50 +68G C8 C7 H11 108.535 1.50 +68G C8 C7 H12 108.535 1.50 +68G H11 C7 H12 107.516 1.50 +68G C7 C8 C9 111.582 1.50 +68G C7 C8 C10 112.181 3.00 +68G C7 C8 H13 106.964 2.50 +68G C9 C8 C10 111.582 1.50 +68G C9 C8 H13 108.047 1.59 +68G C10 C8 H13 106.964 2.50 +68G C8 C9 H14 109.709 1.50 +68G C8 C9 H15 109.709 1.50 +68G C8 C9 H16 109.709 1.50 +68G H14 C9 H15 109.390 1.50 +68G H14 C9 H16 109.390 1.50 +68G H15 C9 H16 109.390 1.50 +68G C8 C10 C11 113.555 1.50 +68G C8 C10 H17 108.535 1.50 +68G C8 C10 H18 108.535 1.50 +68G C11 C10 H17 108.411 1.50 +68G C11 C10 H18 108.411 1.50 +68G H17 C10 H18 107.516 1.50 +68G C10 C11 C12 114.412 3.00 +68G C10 C11 H19 108.686 1.50 +68G C10 C11 H20 108.686 1.50 +68G C12 C11 H19 108.686 1.50 +68G C12 C11 H20 108.686 1.50 +68G H19 C11 H20 107.566 1.82 +68G C11 C12 C13 113.555 1.50 +68G C11 C12 H21 108.411 1.50 +68G C11 C12 H22 108.411 1.50 +68G C13 C12 H21 108.535 1.50 +68G C13 C12 H22 108.535 1.50 +68G H21 C12 H22 107.516 1.50 +68G C12 C13 C14 111.582 1.50 +68G C12 C13 C15 112.181 3.00 +68G C12 C13 H23 106.964 2.50 +68G C14 C13 C15 111.582 1.50 +68G C14 C13 H23 108.047 1.59 +68G C15 C13 H23 106.964 2.50 +68G C13 C14 H24 109.709 1.50 +68G C13 C14 H25 109.709 1.50 +68G C13 C14 H26 109.709 1.50 +68G H24 C14 H25 109.390 1.50 +68G H24 C14 H26 109.390 1.50 +68G H25 C14 H26 109.390 1.50 +68G C13 C15 C16 113.555 1.50 +68G C13 C15 H27 108.535 1.50 +68G C13 C15 H28 108.535 1.50 +68G C16 C15 H27 108.411 1.50 +68G C16 C15 H28 108.411 1.50 +68G H27 C15 H28 107.516 1.50 +68G C15 C16 C17 114.412 3.00 +68G C15 C16 H29 108.686 1.50 +68G C15 C16 H30 108.686 1.50 +68G C17 C16 H29 108.686 1.50 +68G C17 C16 H30 108.686 1.50 +68G H29 C16 H30 107.566 1.82 +68G C16 C17 C18 115.401 1.50 +68G C16 C17 H31 108.411 1.50 +68G C16 C17 H32 108.411 1.50 +68G C18 C17 H31 108.450 1.50 +68G C18 C17 H32 108.450 1.50 +68G H31 C17 H32 107.516 1.50 +68G C17 C18 C19 111.499 3.00 +68G C17 C18 C20 111.499 3.00 +68G C17 C18 H33 107.743 1.50 +68G C19 C18 C20 110.647 1.82 +68G C19 C18 H33 107.962 1.81 +68G C20 C18 H33 107.962 1.81 +68G C18 C19 H34 109.527 1.50 +68G C18 C19 H35 109.527 1.50 +68G C18 C19 H36 109.527 1.50 +68G H34 C19 H35 109.390 1.50 +68G H34 C19 H36 109.390 1.50 +68G H35 C19 H36 109.390 1.50 +68G C18 C20 H37 109.527 1.50 +68G C18 C20 H38 109.527 1.50 +68G C18 C20 H39 109.527 1.50 +68G H37 C20 H38 109.390 1.50 +68G H37 C20 H39 109.390 1.50 +68G H38 C20 H39 109.390 1.50 +68G C1 O2A CGA 116.186 3.00 +68G O2A CGA O1A 123.065 1.56 +68G O2A CGA CBA 111.612 3.00 +68G O1A CGA CBA 125.323 1.50 +68G CGA CBA CAA 113.785 2.65 +68G CGA CBA H40 109.053 1.50 +68G CGA CBA H41 109.053 1.50 +68G CAA CBA H40 108.790 1.50 +68G CAA CBA H41 108.790 1.50 +68G H40 CBA H41 107.505 1.50 +68G CBA CAA C2A 114.394 2.00 +68G CBA CAA H42 108.631 1.50 +68G CBA CAA H43 108.631 1.50 +68G C2A CAA H42 109.035 1.50 +68G C2A CAA H43 109.035 1.50 +68G H42 CAA H43 107.419 2.31 +68G CAA C2A C3A 126.743 3.00 +68G CAA C2A C1A 125.388 3.00 +68G C3A C2A C1A 107.869 3.00 +68G C2A C3A CMA 124.626 2.45 +68G C2A C3A C4A 107.569 3.00 +68G CMA C3A C4A 127.805 1.50 +68G C3A CMA H44 109.572 1.50 +68G C3A CMA H45 109.572 1.50 +68G C3A CMA H46 109.572 1.50 +68G H44 CMA H45 109.322 1.87 +68G H44 CMA H46 109.322 1.87 +68G H45 CMA H46 109.322 1.87 +68G C3A C4A CHB 128.248 3.00 +68G C3A C4A NA 109.259 1.50 +68G CHB C4A NA 122.493 3.00 +68G C4A CHB C1B 124.237 3.00 +68G C4A CHB H47 117.882 3.00 +68G C1B CHB H47 117.882 3.00 +68G C4A NA C1A 106.500 1.50 +68G C2A C1A NA 108.803 1.50 +68G C2A C1A CHA 127.088 3.00 +68G NA C1A CHA 124.109 3.00 +68G C1A CHA CBD 123.255 3.00 +68G C1A CHA C4D 127.812 3.00 +68G CBD CHA C4D 108.933 1.50 +68G CHA CBD CGD 112.645 1.50 +68G CHA CBD O 109.471 3.00 +68G CHA CBD CAD 104.366 1.50 +68G CGD CBD O 110.525 3.00 +68G CGD CBD CAD 108.951 1.62 +68G O CBD CAD 109.471 3.00 +68G CBD CGD O1D 124.143 1.50 +68G CBD CGD O2D 110.752 2.20 +68G O1D CGD O2D 125.105 1.68 +68G CGD O2D CED 116.126 1.50 +68G O2D CED H48 109.385 1.50 +68G O2D CED H49 109.385 1.50 +68G O2D CED H50 109.385 1.50 +68G H48 CED H49 109.526 2.98 +68G H48 CED H50 109.526 2.98 +68G H49 CED H50 109.526 2.98 +68G CBD CAD OBD 123.985 1.50 +68G CBD CAD C3D 106.047 1.50 +68G OBD CAD C3D 129.968 1.50 +68G CAD C3D C2D 143.145 2.44 +68G CAD C3D C4D 108.502 3.00 +68G C2D C3D C4D 108.353 3.00 +68G C3D C2D CMD 125.941 2.54 +68G C3D C2D C1D 107.874 3.00 +68G CMD C2D C1D 126.185 3.00 +68G C2D CMD H52 109.553 1.50 +68G C2D CMD H53 109.553 1.50 +68G C2D CMD H54 109.553 1.50 +68G H52 CMD H53 109.464 1.50 +68G H52 CMD H54 109.464 1.50 +68G H53 CMD H54 109.464 1.50 +68G CHA C4D C3D 112.839 3.00 +68G CHA C4D ND 138.251 3.00 +68G C3D C4D ND 108.910 3.00 +68G C4D ND C1D 105.587 1.50 +68G C2D C1D ND 109.276 1.50 +68G C2D C1D CHD 128.239 3.00 +68G ND C1D CHD 122.485 3.00 +68G C1D CHD C4C 124.237 3.00 +68G C1D CHD H55 117.882 3.00 +68G C4C CHD H55 117.882 3.00 +68G CHD C4C NC 122.751 3.00 +68G CHD C4C C3C 128.506 3.00 +68G NC C4C C3C 108.743 1.50 +68G C4C NC C1C 105.249 3.00 +68G C4C C3C CAC 125.476 3.00 +68G C4C C3C C2C 108.632 3.00 +68G CAC C3C C2C 125.891 1.50 +68G C3C CAC CBC 112.705 1.50 +68G C3C CAC H56 109.068 1.50 +68G C3C CAC H57 109.068 1.50 +68G CBC CAC H56 108.996 1.50 +68G CBC CAC H57 108.996 1.50 +68G H56 CAC H57 107.849 1.50 +68G CAC CBC H58 109.532 1.50 +68G CAC CBC H59 109.532 1.50 +68G CAC CBC H60 109.532 1.50 +68G H58 CBC H59 109.323 2.47 +68G H58 CBC H60 109.323 2.47 +68G H59 CBC H60 109.323 2.47 +68G C3C C2C CMC 124.744 3.00 +68G C3C C2C C1C 108.632 3.00 +68G CMC C2C C1C 126.624 1.50 +68G C2C CMC H61 109.572 1.50 +68G C2C CMC H62 109.572 1.50 +68G C2C CMC H63 109.572 1.50 +68G H61 CMC H62 109.322 1.87 +68G H61 CMC H63 109.322 1.87 +68G H62 CMC H63 109.322 1.87 +68G NC C1C C2C 108.743 1.50 +68G NC C1C CHC 122.751 3.00 +68G C2C C1C CHC 128.506 3.00 +68G C1C CHC C4B 124.237 3.00 +68G C1C CHC H64 117.882 3.00 +68G C4B CHC H64 117.882 3.00 +68G CHC C4B NB 122.751 3.00 +68G CHC C4B C3B 128.506 3.00 +68G NB C4B C3B 108.743 1.50 +68G C4B NB C1B 105.249 3.00 +68G CHB C1B NB 122.751 3.00 +68G CHB C1B C2B 128.506 3.00 +68G NB C1B C2B 108.743 1.50 +68G C1B C2B CMB 126.624 1.50 +68G C1B C2B C3B 108.632 3.00 +68G CMB C2B C3B 124.744 3.00 +68G C2B CMB H65 109.572 1.50 +68G C2B CMB H66 109.572 1.50 +68G C2B CMB H67 109.572 1.50 +68G H65 CMB H66 109.322 1.87 +68G H65 CMB H67 109.322 1.87 +68G H66 CMB H67 109.322 1.87 +68G C4B C3B C2B 108.632 3.00 +68G C4B C3B CAB 125.476 3.00 +68G C2B C3B CAB 125.891 1.50 +68G C3B CAB CBB 112.705 1.50 +68G C3B CAB H68 109.068 1.50 +68G C3B CAB H69 109.068 1.50 +68G CBB CAB H68 108.996 1.50 +68G CBB CAB H69 108.996 1.50 +68G H68 CAB H69 107.849 1.50 +68G CAB CBB H70 109.532 1.50 +68G CAB CBB H71 109.532 1.50 +68G CAB CBB H72 109.532 1.50 +68G H70 CBB H71 109.323 2.47 +68G H70 CBB H72 109.323 2.47 +68G H71 CBB H72 109.323 2.47 +68G NB MG NA 90.0 5.0 +68G NB MG ND 180.0 5.0 +68G NB MG NC 90.0 5.0 +68G NA MG ND 90.0 5.0 +68G NA MG NC 180.0 5.0 +68G ND MG NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +68G sp2_sp3_14 C3 C2 C1 O2A 120.000 20.0 6 +68G sp3_sp3_1 C2 C1 O2A CGA 180.000 20.0 3 +68G sp3_sp3_58 C10 C11 C12 C13 180.000 10.0 3 +68G sp3_sp3_67 C11 C12 C13 C14 180.000 10.0 3 +68G sp3_sp3_76 C12 C13 C14 H24 180.000 10.0 3 +68G sp3_sp3_85 C12 C13 C15 C16 180.000 10.0 3 +68G sp3_sp3_94 C13 C15 C16 C17 180.000 10.0 3 +68G sp3_sp3_103 C15 C16 C17 C18 180.000 10.0 3 +68G sp3_sp3_113 C16 C17 C18 C19 -60.000 10.0 3 +68G sp3_sp3_121 C17 C18 C19 H34 180.000 10.0 3 +68G sp3_sp3_133 C17 C18 C20 H37 60.000 10.0 3 +68G sp2_sp2_57 C1 C2 C3 C5 180.000 5.0 2 +68G sp2_sp2_60 H3 C2 C3 C4 180.000 5.0 2 +68G sp2_sp2_61 O1A CGA O2A C1 180.000 5.0 2 +68G sp2_sp3_32 O2A CGA CBA CAA 120.000 20.0 6 +68G sp3_sp3_139 C2A CAA CBA CGA 180.000 10.0 3 +68G sp2_sp3_38 C3A C2A CAA CBA -90.000 20.0 6 +68G const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 +68G const_sp2_sp2_4 CAA C2A C3A CMA 0.000 0.0 1 +68G const_63 NA C1A C2A C3A 0.000 0.0 1 +68G const_66 CHA C1A C2A CAA 0.000 0.0 1 +68G sp2_sp3_43 C2A C3A CMA H44 150.000 20.0 6 +68G const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 +68G const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 +68G sp2_sp2_67 C3A C4A CHB C1B 180.000 5.0 2 +68G sp2_sp2_70 NA C4A CHB H47 180.000 5.0 2 +68G const_sp2_sp2_9 C3A C4A NA C1A 0.000 0.0 1 +68G sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 +68G sp2_sp2_74 NB C1B CHB H47 180.000 5.0 2 +68G sp2_sp3_19 C2 C3 C4 H4 0.000 20.0 6 +68G sp2_sp3_26 C2 C3 C5 C6 120.000 20.0 6 +68G const_11 C2A C1A NA C4A 0.000 0.0 1 +68G sp2_sp2_75 C2A C1A CHA CBD 180.000 5.0 2 +68G sp2_sp2_78 NA C1A CHA C4D 180.000 5.0 2 +68G sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 +68G sp2_sp2_79 C3D C4D CHA CBD 0.000 5.0 1 +68G sp2_sp2_82 ND C4D CHA C1A 0.000 5.0 1 +68G sp2_sp3_50 O1D CGD CBD O 120.000 20.0 6 +68G sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 +68G sp2_sp2_83 CBD CGD O2D CED 180.000 5.0 2 +68G sp3_sp3_149 H48 CED O2D CGD -60.000 20.0 3 +68G sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 +68G sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 +68G const_37 C1D C2D C3D C4D 0.000 0.0 1 +68G const_40 CMD C2D C3D CAD 0.000 0.0 1 +68G const_53 CAD C3D C4D CHA 0.000 0.0 1 +68G const_56 C2D C3D C4D ND 0.000 0.0 1 +68G sp2_sp3_55 C3D C2D CMD H52 150.000 20.0 6 +68G const_41 ND C1D C2D C3D 0.000 0.0 1 +68G const_44 CHD C1D C2D CMD 0.000 0.0 1 +68G const_47 C3D C4D ND C1D 0.000 0.0 1 +68G const_45 C2D C1D ND C4D 0.000 0.0 1 +68G sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +68G sp2_sp2_88 ND C1D CHD H55 180.000 5.0 2 +68G sp2_sp2_89 C3C C4C CHD C1D 180.000 5.0 2 +68G sp2_sp2_92 NC C4C CHD H55 180.000 5.0 2 +68G const_25 C3C C4C NC C1C 0.000 0.0 1 +68G const_93 C2C C3C C4C NC 0.000 0.0 1 +68G const_96 CAC C3C C4C CHD 0.000 0.0 1 +68G const_27 C2C C1C NC C4C 0.000 0.0 1 +68G sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 +68G sp2_sp3_62 C4C C3C CAC CBC -90.000 20.0 6 +68G const_33 C1C C2C C3C C4C 0.000 0.0 1 +68G const_36 CMC C2C C3C CAC 0.000 0.0 1 +68G sp3_sp3_152 C3C CAC CBC H58 180.000 10.0 3 +68G sp2_sp3_67 C3C C2C CMC H61 150.000 20.0 6 +68G const_29 NC C1C C2C C3C 0.000 0.0 1 +68G const_32 CHC C1C C2C CMC 0.000 0.0 1 +68G sp2_sp2_97 C2C C1C CHC C4B 180.000 5.0 2 +68G sp2_sp2_100 NC C1C CHC H64 180.000 5.0 2 +68G sp2_sp2_101 C3B C4B CHC C1C 180.000 5.0 2 +68G sp2_sp2_104 NB C4B CHC H64 180.000 5.0 2 +68G const_13 C3B C4B NB C1B 0.000 0.0 1 +68G const_105 C2B C3B C4B NB 0.000 0.0 1 +68G const_108 CAB C3B C4B CHC 0.000 0.0 1 +68G const_15 C2B C1B NB C4B 0.000 0.0 1 +68G const_17 NB C1B C2B C3B 0.000 0.0 1 +68G const_20 CHB C1B C2B CMB 0.000 0.0 1 +68G sp3_sp3_13 C5 C6 C7 C8 180.000 10.0 3 +68G sp2_sp3_73 C1B C2B CMB H65 150.000 20.0 6 +68G const_21 C1B C2B C3B C4B 0.000 0.0 1 +68G const_24 CMB C2B C3B CAB 0.000 0.0 1 +68G sp2_sp3_80 C4B C3B CAB CBB -90.000 20.0 6 +68G sp3_sp3_161 C3B CAB CBB H70 180.000 10.0 3 +68G sp3_sp3_22 C6 C7 C8 C9 180.000 10.0 3 +68G sp3_sp3_31 C7 C8 C9 H14 180.000 10.0 3 +68G sp3_sp3_40 C11 C10 C8 C7 180.000 10.0 3 +68G sp3_sp3_49 C8 C10 C11 C12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +68G chir_1 C8 C7 C10 C9 negative +68G chir_2 C13 C12 C15 C14 negative +68G chir_3 CBD O CGD CAD positive +68G chir_4 C18 C17 C19 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +68G plan-1 C1A 0.020 +68G plan-1 C2A 0.020 +68G plan-1 C3A 0.020 +68G plan-1 C4A 0.020 +68G plan-1 CAA 0.020 +68G plan-1 CHA 0.020 +68G plan-1 CHB 0.020 +68G plan-1 CMA 0.020 +68G plan-1 NA 0.020 +68G plan-2 C1D 0.020 +68G plan-2 C2D 0.020 +68G plan-2 C3D 0.020 +68G plan-2 C4D 0.020 +68G plan-2 CAD 0.020 +68G plan-2 CHA 0.020 +68G plan-2 CHD 0.020 +68G plan-2 CMD 0.020 +68G plan-2 ND 0.020 +68G plan-3 C1C 0.020 +68G plan-3 C2C 0.020 +68G plan-3 C3C 0.020 +68G plan-3 C4C 0.020 +68G plan-3 CAC 0.020 +68G plan-3 CHC 0.020 +68G plan-3 CHD 0.020 +68G plan-3 CMC 0.020 +68G plan-3 NC 0.020 +68G plan-4 C1B 0.020 +68G plan-4 C2B 0.020 +68G plan-4 C3B 0.020 +68G plan-4 C4B 0.020 +68G plan-4 CAB 0.020 +68G plan-4 CHB 0.020 +68G plan-4 CHC 0.020 +68G plan-4 CMB 0.020 +68G plan-4 NB 0.020 +68G plan-5 C1 0.020 +68G plan-5 C2 0.020 +68G plan-5 C3 0.020 +68G plan-5 H3 0.020 +68G plan-6 C2 0.020 +68G plan-6 C3 0.020 +68G plan-6 C4 0.020 +68G plan-6 C5 0.020 +68G plan-7 CBA 0.020 +68G plan-7 CGA 0.020 +68G plan-7 O1A 0.020 +68G plan-7 O2A 0.020 +68G plan-8 C1B 0.020 +68G plan-8 C4A 0.020 +68G plan-8 CHB 0.020 +68G plan-8 H47 0.020 +68G plan-9 C1A 0.020 +68G plan-9 C4D 0.020 +68G plan-9 CBD 0.020 +68G plan-9 CHA 0.020 +68G plan-10 CBD 0.020 +68G plan-10 CGD 0.020 +68G plan-10 O1D 0.020 +68G plan-10 O2D 0.020 +68G plan-11 C3D 0.020 +68G plan-11 CAD 0.020 +68G plan-11 CBD 0.020 +68G plan-11 OBD 0.020 +68G plan-12 C1D 0.020 +68G plan-12 C4C 0.020 +68G plan-12 CHD 0.020 +68G plan-12 H55 0.020 +68G plan-13 C1C 0.020 +68G plan-13 C4B 0.020 +68G plan-13 CHC 0.020 +68G plan-13 H64 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +68G ring-1 C2A YES +68G ring-1 C3A YES +68G ring-1 C4A YES +68G ring-1 NA YES +68G ring-1 C1A YES +68G ring-2 CHA NO +68G ring-2 CBD NO +68G ring-2 CAD NO +68G ring-2 C3D NO +68G ring-2 C4D NO +68G ring-3 C3D YES +68G ring-3 C2D YES +68G ring-3 C4D YES +68G ring-3 ND YES +68G ring-3 C1D YES +68G ring-4 C4C YES +68G ring-4 NC YES +68G ring-4 C3C YES +68G ring-4 C2C YES +68G ring-4 C1C YES +68G ring-5 C4B YES +68G ring-5 NB YES +68G ring-5 C1B YES +68G ring-5 C2B YES +68G ring-5 C3B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +68G acedrg 289 "dictionary generator" +68G acedrg_database 12 "data source" +68G rdkit 2019.09.1 "Chemoinformatics tool" +68G servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +68G servalcat 0.4.62 'optimization tool' diff --git a/6/6BP.cif b/6/6BP.cif index 90ba292183..079858be47 100644 --- a/6/6BP.cif +++ b/6/6BP.cif @@ -7,41 +7,155 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6BP 6BP 'HEXABROMOPLATINATE(IV) ' NON-POLYMER 7 7 . +6BP 6BP 6bp NON-POLYMER 1 1 '.' data_comp_6BP +_chem_comp.id 6BP +_chem_comp.name HEXABROMOPLATINATE(IV) +_chem_comp.type non-polymer +_chem_comp.formula "Br6 Pt" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -2 +_chem_comp.pdbx_initial_date 2010-10-07 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 674.502 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 6BP +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 2XTH +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -6BP PT PT PT 0 0.000 0.000 0.000 -6BP BR1 BR BR 0.000 -1.768 0.000 1.768 -6BP BR2 BR BR 0.000 1.768 -0.000 -1.768 -6BP BR3 BR BR 0.000 1.768 0.000 1.768 -6BP BR4 BR BR 0.000 -1.768 -0.000 -1.768 -6BP BR5 BR BR -1.000 -0.000 2.500 -0.000 -6BP BR6 BR BR -1.000 0.000 -2.500 0.000 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +6BP PT PT PT PT 0 0 N N N N N N 5.892 3.770 29.866 PT 6BP 1 +6BP BR1 BR1 BR BR 0 0 N N N N N N 6.992 1.572 29.719 BR1 6BP 2 +6BP BR2 BR2 BR BR 0 0 N N N N N N 4.652 5.798 29.728 BR2 6BP 3 +6BP BR3 BR3 BR BR 0 0 N N N N N N 4.033 2.670 30.992 BR3 6BP 4 +6BP BR4 BR4 BR BR 0 0 N N N N N N 7.371 4.665 28.399 BR4 6BP 5 +6BP BR5 BR5 BR BR -1 0 N N N N N N 4.435 3.087 27.737 BR5 6BP 6 +6BP BR6 BR6 BR BR -1 0 N N N N N N 7.082 4.165 31.716 BR6 6BP 7 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6BP PT BR1 SING 2.487 0.020 2.487 0.020 -6BP PT BR2 SING 2.487 0.020 2.487 0.020 -6BP PT BR3 SING 2.487 0.020 2.487 0.020 -6BP PT BR4 SING 2.487 0.020 2.487 0.020 -6BP PT BR5 SING 2.487 0.020 2.487 0.020 -6BP PT BR6 SING 2.487 0.020 2.487 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +6BP PT BR1 SING N N 1 2.47 0.05 2.47 0.05 +6BP PT BR2 SING N N 2 2.47 0.05 2.47 0.05 +6BP PT BR3 SING N N 3 2.47 0.05 2.47 0.05 +6BP PT BR4 SING N N 4 2.47 0.05 2.47 0.05 +6BP PT BR5 SING N N 5 2.47 0.05 2.47 0.05 +6BP PT BR6 SING N N 6 2.47 0.05 2.47 0.05 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +6BP SMILES_CANONICAL CACTVS 3.352 Br[Pt](Br)(Br)(Br)(Br)Br +6BP SMILES CACTVS 3.352 Br[Pt](Br)(Br)(Br)(Br)Br +6BP SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 Br[Pt](Br)(Br)(Br)(Br)Br +6BP SMILES "OpenEye OEToolkits" 1.6.1 Br[Pt](Br)(Br)(Br)(Br)Br +6BP InChI InChI 1.03 InChI=1S/6BrH.Pt/h6*1H;/q;;;;;;+4/p-6 +6BP InChIKey InChI 1.03 VOEHEFXBCNCSCK-UHFFFAOYSA-H + +_pdbx_chem_comp_identifier.comp_id 6BP +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.6.1 +_pdbx_chem_comp_identifier.identifier hexabromoplatinum + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +6BP 'Create component' 2010-10-07 EBI +6BP 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +6BP PT Pt 5.049 1.299 1 +6BP BR1 Br 6.348 2.049 2 +6BP BR2 Br 3.750 0.549 3 +6BP BR3 Br 4.299 2.598 4 +6BP BR4 Br 5.799 0.000 5 +6BP BR5 Br 0.000 2.799 6 +6BP BR6 Br 4.674 5.598 7 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +6BP PT BR1 SINGLE NONE 1 +6BP PT BR2 SINGLE NONE 2 +6BP PT BR3 SINGLE NONE 3 +6BP PT BR4 SINGLE NONE 4 +6BP PT BR5 SINGLE NONE 5 +6BP PT BR6 SINGLE NONE 6 + +_pdbe_chem_comp_rdkit_properties.comp_id 6BP + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +6BP UniChem PDBe 6BP +6BP UniChem eMolecules 504425 +6BP UniChem PubChem 101607970 +6BP UniChem PubChem 61855 +6BP UniChem Nikkaji J415.431B loop_ _chem_comp_angle.comp_id @@ -50,33 +164,25 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6BP BR1 PT BR2 90.000 3.00 -6BP BR1 PT BR2 180.000 3.00 -6BP BR1 PT BR3 90.000 3.00 -6BP BR1 PT BR3 180.000 3.00 -6BP BR1 PT BR4 90.000 3.00 -6BP BR1 PT BR4 180.000 3.00 -6BP BR1 PT BR5 90.000 3.00 -6BP BR1 PT BR5 180.000 3.00 -6BP BR1 PT BR6 90.000 3.00 -6BP BR1 PT BR6 180.000 3.00 -6BP BR2 PT BR3 90.000 3.00 -6BP BR2 PT BR3 180.000 3.00 -6BP BR2 PT BR4 90.000 3.00 -6BP BR2 PT BR4 180.000 3.00 -6BP BR2 PT BR5 90.000 3.00 -6BP BR2 PT BR5 180.000 3.00 -6BP BR2 PT BR6 90.000 3.00 -6BP BR2 PT BR6 180.000 3.00 -6BP BR3 PT BR4 90.000 3.00 -6BP BR3 PT BR4 180.000 3.00 -6BP BR3 PT BR5 90.000 3.00 -6BP BR3 PT BR5 180.000 3.00 -6BP BR3 PT BR6 90.000 3.00 -6BP BR3 PT BR6 180.000 3.00 -6BP BR4 PT BR5 90.000 3.00 -6BP BR4 PT BR5 180.000 3.00 -6BP BR4 PT BR6 90.000 3.00 -6BP BR4 PT BR6 180.000 3.00 -6BP BR5 PT BR6 90.000 3.00 -6BP BR5 PT BR6 180.000 3.00 +6BP BR2 PT BR3 179.98 0.01 +6BP BR2 PT BR5 90.0 0.713 +6BP BR2 PT BR6 90.0 0.713 +6BP BR2 PT BR1 90.0 0.713 +6BP BR2 PT BR4 90.0 0.713 +6BP BR3 PT BR5 90.0 0.713 +6BP BR3 PT BR6 90.0 0.713 +6BP BR3 PT BR1 90.0 0.713 +6BP BR3 PT BR4 90.0 0.713 +6BP BR5 PT BR6 90.0 0.713 +6BP BR5 PT BR1 90.0 0.713 +6BP BR5 PT BR4 179.98 0.01 +6BP BR6 PT BR1 179.98 0.01 +6BP BR6 PT BR4 90.0 0.713 +6BP BR1 PT BR4 90.0 0.713 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +6BP servalcat 0.4.62 'optimization tool' diff --git a/6/6BR.cif b/6/6BR.cif new file mode 100644 index 0000000000..ce4598ed12 --- /dev/null +++ b/6/6BR.cif @@ -0,0 +1,199 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6BR 6BR threoninevanadate peptide 20 12 . + +data_comp_6BR + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6BR V V V V 9.00 15.525 2.816 38.035 +6BR N N N NT3 1 14.445 -0.797 37.133 +6BR CA CA C CH1 0 15.186 -0.511 35.869 +6BR CB CB C CH1 0 15.790 0.924 35.845 +6BR OG1 OG1 O OC -1 14.876 1.849 36.388 +6BR O1 O1 O O -2 15.851 3.936 39.660 +6BR O2 O2 O O -2 15.670 1.464 38.955 +6BR O3 O3 O O -2 14.068 3.568 37.987 +6BR O4 O4 O O -2 16.797 3.543 37.294 +6BR CG2 CG2 C CH3 0 16.288 1.435 34.539 +6BR C C C C 0 16.272 -1.584 35.679 +6BR O O O O 0 16.346 -2.121 34.551 +6BR OXT OXT O OC -1 17.006 -1.846 36.661 +6BR H H H H 0 13.788 -0.189 37.251 +6BR H2 H2 H H 0 15.010 -0.774 37.835 +6BR H3 H3 H H 0 14.072 -1.617 37.086 +6BR HA HA H H 0 14.543 -0.575 35.117 +6BR H5 H5 H H 0 16.570 0.938 36.433 +6BR H10 H10 H H 0 16.632 2.336 34.655 +6BR H11 H11 H H 0 15.559 1.448 33.895 +6BR H12 H12 H H 0 16.999 0.858 34.212 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6BR N N(CCCH)(H)3 +6BR CA C(CCHO)(NH3)(COO)(H) +6BR CB C(CCHN)(CH3)(H)(O) +6BR OG1 O(CCCH) +6BR O1 O +6BR O2 O +6BR O3 O +6BR O4 O +6BR CG2 C(CCHO)(H)3 +6BR C C(CCHN)(O)2 +6BR O O(CCO) +6BR OXT O(CCO) +6BR H H(NCHH) +6BR H2 H(NCHH) +6BR H3 H(NCHH) +6BR HA H(CCCN) +6BR H5 H(CCCO) +6BR H10 H(CCHH) +6BR H11 H(CCHH) +6BR H12 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6BR OG1 V SING n 2.0 0.04 2.0 0.04 +6BR O4 V SING n 1.64 0.03 1.64 0.03 +6BR O3 V SING n 1.64 0.03 1.64 0.03 +6BR V O2 SING n 1.64 0.03 1.64 0.03 +6BR V O1 DOUB n 2.0 0.04 2.0 0.04 +6BR C O DOUBLE n 1.251 0.0183 1.251 0.0183 +6BR CB CG2 SINGLE n 1.478 0.0200 1.478 0.0200 +6BR CA C SINGLE n 1.533 0.0111 1.533 0.0111 +6BR CA CB SINGLE n 1.529 0.0196 1.529 0.0196 +6BR N CA SINGLE n 1.488 0.0100 1.488 0.0100 +6BR CB OG1 SINGLE n 1.404 0.0200 1.404 0.0200 +6BR C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +6BR N H SINGLE n 1.018 0.0520 0.902 0.0102 +6BR N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +6BR N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +6BR CA HA SINGLE n 1.092 0.0100 0.990 0.0200 +6BR CB H5 SINGLE n 1.092 0.0100 0.977 0.0200 +6BR CG2 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +6BR CG2 H11 SINGLE n 1.092 0.0100 0.972 0.0148 +6BR CG2 H12 SINGLE n 1.092 0.0100 0.972 0.0148 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6BR V OG1 CB 109.47 5.0 +6BR CA N H 109.577 1.50 +6BR CA N H2 109.577 1.50 +6BR CA N H3 109.577 1.50 +6BR H N H2 109.032 3.00 +6BR H N H3 109.032 3.00 +6BR H2 N H3 109.032 3.00 +6BR C CA CB 110.937 3.00 +6BR C CA N 109.121 1.50 +6BR C CA HA 109.055 1.50 +6BR CB CA N 110.363 2.25 +6BR CB CA HA 108.195 2.56 +6BR N CA HA 108.639 1.50 +6BR CG2 CB CA 113.678 3.00 +6BR CG2 CB OG1 111.939 3.00 +6BR CG2 CB H5 106.133 3.00 +6BR CA CB OG1 110.075 3.00 +6BR CA CB H5 108.613 1.50 +6BR OG1 CB H5 107.293 3.00 +6BR CB CG2 H10 109.475 1.50 +6BR CB CG2 H11 109.475 1.50 +6BR CB CG2 H12 109.475 1.50 +6BR H10 CG2 H11 109.425 1.50 +6BR H10 CG2 H12 109.425 1.50 +6BR H11 CG2 H12 109.425 1.50 +6BR O C CA 117.098 1.50 +6BR O C OXT 125.804 1.50 +6BR CA C OXT 117.098 1.50 +6BR OG1 V O2 90.478 6.018 +6BR OG1 V O1 165.064 6.072 +6BR OG1 V O3 90.478 6.018 +6BR OG1 V O4 90.478 6.018 +6BR O2 V O1 90.478 6.018 +6BR O2 V O3 119.941 9.227 +6BR O2 V O4 119.941 9.227 +6BR O1 V O3 90.478 6.018 +6BR O1 V O4 90.478 6.018 +6BR O3 V O4 119.941 9.227 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6BR chi1 N CA CB CG2 -60.000 10.0 3 +6BR sp3_sp3_19 C CA N H 180.000 10.0 3 +6BR sp3_sp3_1 CA CB CG2 H10 180.000 10.0 3 +6BR sp2_sp3_1 O C CA CB 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +6BR chir_1 CA N C CB positive +6BR chir_2 CB OG1 CA CG2 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6BR plan-1 C 0.020 +6BR plan-1 CA 0.020 +6BR plan-1 O 0.020 +6BR plan-1 OXT 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6BR acedrg 289 "dictionary generator" +6BR acedrg_database 12 "data source" +6BR rdkit 2019.09.1 "Chemoinformatics tool" +6BR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +6BR servalcat 0.4.62 'optimization tool' diff --git a/6/6CO.cif b/6/6CO.cif new file mode 100644 index 0000000000..936dc869e7 --- /dev/null +++ b/6/6CO.cif @@ -0,0 +1,700 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6CO 6CO . NON-POLYMER 83 48 . + +data_comp_6CO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6CO FE FE FE FE 3.00 -1.116 -2.835 -15.635 +6CO C4 C4 C CR16 0 -1.121 -0.826 -19.818 +6CO C5 C5 C CR16 0 -1.252 -0.053 -18.675 +6CO C6 C6 C CR16 0 -1.350 -0.660 -17.421 +6CO CAB CAB C C1 0 -3.939 1.181 -13.021 +6CO CAC CAC C C1 0 3.365 0.504 -15.260 +6CO C2 C2 C CR16 0 -1.196 -2.833 -18.474 +6CO CAA CAA C CH2 0 -3.355 -7.555 -17.487 +6CO O2D O2D O OC -1 3.402 -8.893 -19.522 +6CO CGD CGD C C 0 2.205 -8.882 -19.167 +6CO O1D O1D O O 0 1.462 -9.885 -19.180 +6CO CBD CBD C CH2 0 1.614 -7.560 -18.686 +6CO CAD CAD C CH2 0 1.916 -7.221 -17.228 +6CO C3D C3D C CR5 0 1.574 -5.802 -16.854 +6CO C2D C2D C CR5 0 2.418 -4.725 -16.864 +6CO CMD CMD C CH3 0 3.877 -4.749 -17.241 +6CO C4D C4D C CR5 0 0.341 -5.353 -16.429 +6CO CHA CHA C C1 0 -0.853 -6.077 -16.307 +6CO ND ND N NRD5 -1 0.413 -4.020 -16.202 +6CO C1D C1D C CR5 0 1.684 -3.631 -16.476 +6CO CHD CHD C C1 0 2.102 -2.304 -16.292 +6CO NB NB N NRD5 -1 -2.630 -1.781 -14.817 +6CO C4B C4B C CR5 0 -2.501 -0.691 -13.968 +6CO C3B C3B C CR5 0 -3.717 -0.025 -13.853 +6CO CBB CBB C C2 0 -4.768 2.190 -13.159 +6CO C2B C2B C CR5 0 -4.647 -0.820 -14.570 +6CO CMB CMB C CH3 0 -6.122 -0.559 -14.700 +6CO C1B C1B C CR5 0 -3.937 -1.860 -15.162 +6CO CHB CHB C C1 0 -4.423 -2.900 -15.969 +6CO NC NC N NRD5 0 0.242 -1.506 -14.940 +6CO C4C C4C C CR5 0 1.519 -1.320 -15.459 +6CO C3C C3C C CR5 0 2.040 -0.108 -15.011 +6CO CBC CBC C C2 0 4.129 0.478 -16.325 +6CO C2C C2C C CR5 0 1.057 0.432 -14.154 +6CO CMC CMC C CH3 0 1.156 1.752 -13.439 +6CO C1C C1C C CR5 0 -0.015 -0.450 -14.131 +6CO CHC CHC C C1 0 -1.241 -0.280 -13.482 +6CO NA NA N NRD5 0 -2.457 -4.293 -16.030 +6CO C1A C1A C CR5 0 -2.152 -5.561 -16.391 +6CO C4A C4A C CR5 0 -3.777 -4.106 -16.287 +6CO C3A C3A C CR5 0 -4.297 -5.252 -16.837 +6CO CMA CMA C CH3 0 -5.719 -5.480 -17.280 +6CO C2A C2A C CR5 0 -3.274 -6.156 -16.931 +6CO CBA CBA C CH2 0 -3.742 -8.632 -16.476 +6CO CGA CGA C C 0 -2.569 -9.289 -15.755 +6CO O1A O1A O OC -1 -2.290 -8.892 -14.604 +6CO O2A O2A O O 0 -1.947 -10.192 -16.353 +6CO C1 C1 C CSP -1 -1.279 -2.063 -17.294 +6CO C3 C3 C CR16 0 -1.100 -2.216 -19.723 +6CO H1 H1 H H 0 -1.052 -0.407 -20.670 +6CO H2 H2 H H 0 -1.280 0.893 -18.747 +6CO H3 H3 H H 0 -1.454 -0.117 -16.659 +6CO H4 H4 H H 0 -3.320 1.310 -12.320 +6CO H5 H5 H H 0 3.679 1.093 -14.592 +6CO H6 H6 H H 0 -1.196 -3.772 -18.436 +6CO H7 H7 H H 0 -2.487 -7.795 -17.881 +6CO H8 H8 H H 0 -4.000 -7.576 -18.228 +6CO H10 H10 H H 0 0.637 -7.591 -18.807 +6CO H11 H11 H H 0 1.960 -6.835 -19.257 +6CO H12 H12 H H 0 2.867 -7.394 -17.054 +6CO H13 H13 H H 0 1.412 -7.839 -16.653 +6CO H14 H14 H H 0 4.170 -3.860 -17.496 +6CO H15 H15 H H 0 4.015 -5.347 -17.992 +6CO H16 H16 H H 0 4.403 -5.056 -16.485 +6CO H17 H17 H H 0 -0.781 -7.021 -16.333 +6CO H18 H18 H H 0 2.935 -2.072 -16.673 +6CO H19 H19 H H 0 -4.757 2.895 -12.534 +6CO H20 H20 H H 0 -5.384 2.204 -13.873 +6CO H21 H21 H H 0 -6.450 -0.127 -13.895 +6CO H22 H22 H H 0 -6.597 -1.397 -14.822 +6CO H23 H23 H H 0 -6.285 0.018 -15.463 +6CO H24 H24 H H 0 -5.319 -2.813 -16.264 +6CO H25 H25 H H 0 4.945 0.950 -16.329 +6CO H26 H26 H H 0 3.871 -0.023 -17.081 +6CO H27 H27 H H 0 0.269 2.100 -13.259 +6CO H28 H28 H H 0 1.637 2.391 -13.989 +6CO H29 H29 H H 0 1.629 1.631 -12.599 +6CO H30 H30 H H 0 -1.252 0.323 -12.752 +6CO H31 H31 H H 0 -6.310 -4.848 -16.842 +6CO H32 H32 H H 0 -5.999 -6.380 -17.046 +6CO H33 H33 H H 0 -5.782 -5.365 -18.242 +6CO H34 H34 H H 0 -4.252 -9.333 -16.943 +6CO H35 H35 H H 0 -4.340 -8.234 -15.802 +6CO H37 H37 H H 0 -1.023 -2.743 -20.508 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6CO C4 C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} +6CO C5 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +6CO C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +6CO CAB C(C[5a]C[5a]2)(CHH)(H) +6CO CAC C(C[5a]C[5a]2)(CHH)(H) +6CO C2 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +6CO CAA C(C[5a]C[5a]2)(CCHH)(H)2 +6CO O2D O(CCO) +6CO CGD C(CCHH)(O)2 +6CO O1D O(CCO) +6CO CBD C(CC[5a]HH)(COO)(H)2 +6CO CAD C(C[5a]C[5a]2)(CCHH)(H)2 +6CO C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6CO C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CO CMD C(C[5a]C[5a]2)(H)3 +6CO C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO CHA C(C[5a]C[5a]N[5a])2(H) +6CO ND N[5a](C[5a]C[5a]C)2{2|C<4>} +6CO C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO CHD C(C[5a]C[5a]N[5a])2(H) +6CO NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6CO C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6CO CBB C(CC[5a]H)(H)2 +6CO C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CO CMB C(C[5a]C[5a]2)(H)3 +6CO C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6CO CHB C(C[5a]C[5a]N[5a])2(H) +6CO NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6CO C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6CO CBC C(CC[5a]H)(H)2 +6CO C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CO CMC C(C[5a]C[5a]2)(H)3 +6CO C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6CO CHC C(C[5a]C[5a]N[5a])2(H) +6CO NA N[5a](C[5a]C[5a]C)2{2|C<4>} +6CO C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CO C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CO CMA C(C[5a]C[5a]2)(H)3 +6CO C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6CO CBA C(CC[5a]HH)(COO)(H)2 +6CO CGA C(CCHH)(O)2 +6CO O1A O(CCO) +6CO O2A O(CCO) +6CO C1 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +6CO C3 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +6CO H1 H(C[6]C[6]2) +6CO H2 H(C[6]C[6]2) +6CO H3 H(C[6]C[6]2) +6CO H4 H(CC[5a]C) +6CO H5 H(CC[5a]C) +6CO H6 H(C[6]C[6]2) +6CO H7 H(CC[5a]CH) +6CO H8 H(CC[5a]CH) +6CO H10 H(CCCH) +6CO H11 H(CCCH) +6CO H12 H(CC[5a]CH) +6CO H13 H(CC[5a]CH) +6CO H14 H(CC[5a]HH) +6CO H15 H(CC[5a]HH) +6CO H16 H(CC[5a]HH) +6CO H17 H(CC[5a]2) +6CO H18 H(CC[5a]2) +6CO H19 H(CCH) +6CO H20 H(CCH) +6CO H21 H(CC[5a]HH) +6CO H22 H(CC[5a]HH) +6CO H23 H(CC[5a]HH) +6CO H24 H(CC[5a]2) +6CO H25 H(CCH) +6CO H26 H(CCH) +6CO H27 H(CC[5a]HH) +6CO H28 H(CC[5a]HH) +6CO H29 H(CC[5a]HH) +6CO H30 H(CC[5a]2) +6CO H31 H(CC[5a]HH) +6CO H32 H(CC[5a]HH) +6CO H33 H(CC[5a]HH) +6CO H34 H(CCCH) +6CO H35 H(CCCH) +6CO H37 H(C[6]C[6]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6CO C1 FE SING n 1.76 0.04 1.76 0.04 +6CO ND FE SING n 1.99 0.03 1.99 0.03 +6CO NA FE SING n 1.99 0.03 1.99 0.03 +6CO FE NC SING n 1.99 0.03 1.99 0.03 +6CO FE NB SING n 1.99 0.03 1.99 0.03 +6CO CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +6CO O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +6CO CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +6CO C4 C3 DOUBLE n 1.376 0.0200 1.376 0.0200 +6CO C4 C5 SINGLE n 1.381 0.0100 1.381 0.0100 +6CO C2 C3 SINGLE n 1.378 0.0200 1.378 0.0200 +6CO CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +6CO C5 C6 DOUBLE n 1.378 0.0200 1.378 0.0200 +6CO C2 C1 DOUBLE n 1.383 0.0200 1.383 0.0200 +6CO C6 C1 SINGLE n 1.383 0.0200 1.383 0.0200 +6CO CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +6CO CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +6CO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +6CO C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +6CO C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +6CO C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +6CO C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +6CO C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +6CO C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +6CO C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +6CO CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +6CO C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +6CO C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +6CO C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +6CO NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +6CO CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +6CO ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +6CO C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +6CO NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +6CO CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +6CO CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +6CO C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +6CO NC C4C DOUBLE y 1.388 0.0142 1.388 0.0142 +6CO C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +6CO CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +6CO NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +6CO C2B C1B DOUBLE y 1.379 0.0175 1.379 0.0175 +6CO CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +6CO NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +6CO NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +6CO CAC C3C SINGLE n 1.456 0.0200 1.456 0.0200 +6CO CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +6CO C3C C2C DOUBLE y 1.401 0.0200 1.401 0.0200 +6CO C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +6CO C3B C2B SINGLE y 1.401 0.0200 1.401 0.0200 +6CO C2C C1C SINGLE y 1.379 0.0175 1.379 0.0175 +6CO C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +6CO C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +6CO C4B C3B DOUBLE y 1.388 0.0111 1.388 0.0111 +6CO C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +6CO CAB C3B SINGLE n 1.456 0.0200 1.456 0.0200 +6CO CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +6CO C4 H1 SINGLE n 1.085 0.0150 0.952 0.0200 +6CO C5 H2 SINGLE n 1.085 0.0150 0.949 0.0200 +6CO C6 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +6CO CAB H4 SINGLE n 1.085 0.0150 0.945 0.0100 +6CO CAC H5 SINGLE n 1.085 0.0150 0.945 0.0100 +6CO C2 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +6CO CAA H7 SINGLE n 1.092 0.0100 0.983 0.0149 +6CO CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +6CO CBD H10 SINGLE n 1.092 0.0100 0.985 0.0125 +6CO CBD H11 SINGLE n 1.092 0.0100 0.985 0.0125 +6CO CAD H12 SINGLE n 1.092 0.0100 0.983 0.0149 +6CO CAD H13 SINGLE n 1.092 0.0100 0.983 0.0149 +6CO CMD H14 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMD H15 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMD H16 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CHA H17 SINGLE n 1.085 0.0150 0.948 0.0107 +6CO CHD H18 SINGLE n 1.085 0.0150 0.948 0.0107 +6CO CBB H19 SINGLE n 1.085 0.0150 0.943 0.0100 +6CO CBB H20 SINGLE n 1.085 0.0150 0.943 0.0100 +6CO CMB H21 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CHB H24 SINGLE n 1.085 0.0150 0.948 0.0107 +6CO CBC H25 SINGLE n 1.085 0.0150 0.943 0.0100 +6CO CBC H26 SINGLE n 1.085 0.0150 0.943 0.0100 +6CO CMC H27 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMC H28 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMC H29 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CHC H30 SINGLE n 1.085 0.0150 0.948 0.0107 +6CO CMA H31 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMA H32 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CMA H33 SINGLE n 1.092 0.0100 0.971 0.0135 +6CO CBA H34 SINGLE n 1.092 0.0100 0.985 0.0125 +6CO CBA H35 SINGLE n 1.092 0.0100 0.985 0.0125 +6CO C3 H37 SINGLE n 1.085 0.0150 0.949 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6CO C3 C4 C5 119.820 2.67 +6CO C3 C4 H1 120.090 3.00 +6CO C5 C4 H1 120.090 3.00 +6CO C4 C5 C6 120.179 3.00 +6CO C4 C5 H2 119.828 3.00 +6CO C6 C5 H2 119.992 3.00 +6CO C5 C6 C1 120.002 3.00 +6CO C5 C6 H3 119.665 3.00 +6CO C1 C6 H3 120.334 3.00 +6CO C3B CAB CBB 127.109 3.00 +6CO C3B CAB H4 116.019 1.61 +6CO CBB CAB H4 116.872 2.59 +6CO C3C CAC CBC 127.109 3.00 +6CO C3C CAC H5 116.019 1.61 +6CO CBC CAC H5 116.872 2.59 +6CO C3 C2 C1 120.002 3.00 +6CO C3 C2 H6 119.665 3.00 +6CO C1 C2 H6 120.334 3.00 +6CO C2A CAA CBA 113.932 3.00 +6CO C2A CAA H7 109.001 1.50 +6CO C2A CAA H8 109.001 1.50 +6CO CBA CAA H7 108.631 1.50 +6CO CBA CAA H8 108.631 1.50 +6CO H7 CAA H8 107.419 2.31 +6CO O1D CGD O2D 124.063 1.82 +6CO O1D CGD CBD 117.968 3.00 +6CO O2D CGD CBD 117.968 3.00 +6CO CGD CBD CAD 114.716 3.00 +6CO CGD CBD H10 108.586 1.50 +6CO CGD CBD H11 108.586 1.50 +6CO CAD CBD H10 108.790 1.50 +6CO CAD CBD H11 108.790 1.50 +6CO H10 CBD H11 107.505 1.50 +6CO CBD CAD C3D 113.932 3.00 +6CO CBD CAD H12 108.631 1.50 +6CO CBD CAD H13 108.631 1.50 +6CO C3D CAD H12 109.001 1.50 +6CO C3D CAD H13 109.001 1.50 +6CO H12 CAD H13 107.419 2.31 +6CO CAD C3D C2D 125.990 1.50 +6CO CAD C3D C4D 125.377 3.00 +6CO C2D C3D C4D 108.632 3.00 +6CO C3D C2D CMD 124.744 3.00 +6CO C3D C2D C1D 108.632 3.00 +6CO CMD C2D C1D 126.624 1.50 +6CO C2D CMD H14 109.572 1.50 +6CO C2D CMD H15 109.572 1.50 +6CO C2D CMD H16 109.572 1.50 +6CO H14 CMD H15 109.322 1.87 +6CO H14 CMD H16 109.322 1.87 +6CO H15 CMD H16 109.322 1.87 +6CO C3D C4D CHA 128.506 3.00 +6CO C3D C4D ND 108.743 1.50 +6CO CHA C4D ND 122.751 3.00 +6CO C4D CHA C1A 124.237 3.00 +6CO C4D CHA H17 117.882 3.00 +6CO C1A CHA H17 117.882 3.00 +6CO C4D ND C1D 105.249 3.00 +6CO C2D C1D ND 108.743 1.50 +6CO C2D C1D CHD 128.506 3.00 +6CO ND C1D CHD 122.751 3.00 +6CO C1D CHD C4C 124.237 3.00 +6CO C1D CHD H18 117.882 3.00 +6CO C4C CHD H18 117.882 3.00 +6CO C1B NB C4B 105.796 3.00 +6CO NB C4B CHC 121.757 3.00 +6CO NB C4B C3B 109.294 2.29 +6CO CHC C4B C3B 128.949 3.00 +6CO C2B C3B C4B 107.432 3.00 +6CO C2B C3B CAB 125.770 3.00 +6CO C4B C3B CAB 126.798 3.00 +6CO CAB CBB H19 119.970 1.50 +6CO CAB CBB H20 119.970 1.50 +6CO H19 CBB H20 120.061 1.50 +6CO C1B C2B CMB 126.778 1.50 +6CO C1B C2B C3B 108.186 3.00 +6CO CMB C2B C3B 125.036 3.00 +6CO C2B CMB H21 109.572 1.50 +6CO C2B CMB H22 109.572 1.50 +6CO C2B CMB H23 109.572 1.50 +6CO H21 CMB H22 109.322 1.87 +6CO H21 CMB H23 109.322 1.87 +6CO H22 CMB H23 109.322 1.87 +6CO CHB C1B NB 122.477 3.00 +6CO CHB C1B C2B 128.232 3.00 +6CO NB C1B C2B 109.291 1.50 +6CO C4A CHB C1B 124.237 3.00 +6CO C4A CHB H24 117.882 3.00 +6CO C1B CHB H24 117.882 3.00 +6CO C4C NC C1C 105.796 3.00 +6CO CHD C4C NC 121.757 3.00 +6CO CHD C4C C3C 128.949 3.00 +6CO NC C4C C3C 109.294 2.29 +6CO C4C C3C CAC 126.798 3.00 +6CO C4C C3C C2C 107.432 3.00 +6CO CAC C3C C2C 125.770 3.00 +6CO CAC CBC H25 119.970 1.50 +6CO CAC CBC H26 119.970 1.50 +6CO H25 CBC H26 120.061 1.50 +6CO C3C C2C C1C 108.186 3.00 +6CO C3C C2C CMC 125.036 3.00 +6CO C1C C2C CMC 126.778 1.50 +6CO C2C CMC H27 109.572 1.50 +6CO C2C CMC H28 109.572 1.50 +6CO C2C CMC H29 109.572 1.50 +6CO H27 CMC H28 109.322 1.87 +6CO H27 CMC H29 109.322 1.87 +6CO H28 CMC H29 109.322 1.87 +6CO NC C1C C2C 109.291 1.50 +6CO NC C1C CHC 122.477 3.00 +6CO C2C C1C CHC 128.232 3.00 +6CO C1C CHC C4B 124.237 3.00 +6CO C1C CHC H30 117.882 3.00 +6CO C4B CHC H30 117.882 3.00 +6CO C1A NA C4A 105.249 3.00 +6CO C2A C1A CHA 128.506 3.00 +6CO C2A C1A NA 108.743 1.50 +6CO CHA C1A NA 122.751 3.00 +6CO C3A C4A NA 108.743 1.50 +6CO C3A C4A CHB 128.506 3.00 +6CO NA C4A CHB 122.751 3.00 +6CO C2A C3A CMA 124.744 3.00 +6CO C2A C3A C4A 108.632 3.00 +6CO CMA C3A C4A 126.624 1.50 +6CO C3A CMA H31 109.572 1.50 +6CO C3A CMA H32 109.572 1.50 +6CO C3A CMA H33 109.572 1.50 +6CO H31 CMA H32 109.322 1.87 +6CO H31 CMA H33 109.322 1.87 +6CO H32 CMA H33 109.322 1.87 +6CO CAA C2A C3A 125.990 1.50 +6CO CAA C2A C1A 125.377 3.00 +6CO C3A C2A C1A 108.632 3.00 +6CO CAA CBA CGA 114.716 3.00 +6CO CAA CBA H34 108.790 1.50 +6CO CAA CBA H35 108.790 1.50 +6CO CGA CBA H34 108.586 1.50 +6CO CGA CBA H35 108.586 1.50 +6CO H34 CBA H35 107.505 1.50 +6CO CBA CGA O2A 117.968 3.00 +6CO CBA CGA O1A 117.968 3.00 +6CO O2A CGA O1A 124.063 1.82 +6CO C2 C1 C6 119.818 3.00 +6CO C4 C3 C2 120.179 3.00 +6CO C4 C3 H37 119.828 3.00 +6CO C2 C3 H37 119.992 3.00 +6CO NA FE ND 89.928 5.674 +6CO NA FE C1 90.521 3.746 +6CO NA FE NB 89.928 5.674 +6CO NA FE NC 180.000 6.000 +6CO ND FE C1 90.521 3.746 +6CO ND FE NB 180.000 6.000 +6CO ND FE NC 89.928 5.674 +6CO C1 FE NB 90.521 3.746 +6CO C1 FE NC 90.521 3.746 +6CO NB FE NC 89.928 5.674 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6CO sp2_sp2_67 C3 C4 C5 C6 0.000 5.0 1 +6CO sp2_sp2_70 H1 C4 C5 H2 0.000 5.0 1 +6CO sp2_sp2_29 C2 C3 C4 C5 0.000 5.0 1 +6CO sp2_sp2_32 H37 C3 C4 H1 0.000 5.0 1 +6CO sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +6CO sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 +6CO const_55 C1D C2D C3D C4D 0.000 0.0 1 +6CO const_58 CMD C2D C3D CAD 0.000 0.0 1 +6CO const_71 C2D C3D C4D ND 0.000 0.0 1 +6CO const_74 CAD C3D C4D CHA 0.000 0.0 1 +6CO sp2_sp3_19 C3D C2D CMD H14 150.000 20.0 6 +6CO const_59 ND C1D C2D C3D 0.000 0.0 1 +6CO const_62 CHD C1D C2D CMD 0.000 0.0 1 +6CO sp2_sp2_75 C3D C4D CHA C1A 180.000 5.0 2 +6CO sp2_sp2_78 ND C4D CHA H17 180.000 5.0 2 +6CO const_65 C3D C4D ND C1D 0.000 0.0 1 +6CO sp2_sp2_79 C2A C1A CHA C4D 180.000 5.0 2 +6CO sp2_sp2_82 NA C1A CHA H17 180.000 5.0 2 +6CO const_63 C2D C1D ND C4D 0.000 0.0 1 +6CO sp2_sp2_83 C2D C1D CHD C4C 180.000 5.0 2 +6CO sp2_sp2_86 ND C1D CHD H18 180.000 5.0 2 +6CO sp2_sp2_93 C3C C4C CHD C1D 180.000 5.0 2 +6CO sp2_sp2_96 NC C4C CHD H18 180.000 5.0 2 +6CO sp2_sp2_37 C4 C5 C6 C1 0.000 5.0 1 +6CO sp2_sp2_40 H2 C5 C6 H3 0.000 5.0 1 +6CO const_103 C3B C4B NB C1B 0.000 0.0 1 +6CO const_15 C2B C1B NB C4B 0.000 0.0 1 +6CO const_25 C2B C3B C4B NB 0.000 0.0 1 +6CO const_28 CAB C3B C4B CHC 0.000 0.0 1 +6CO sp2_sp2_117 C3B C4B CHC C1C 180.000 5.0 2 +6CO sp2_sp2_120 NB C4B CHC H30 180.000 5.0 2 +6CO const_21 C1B C2B C3B C4B 0.000 0.0 1 +6CO const_24 CMB C2B C3B CAB 0.000 0.0 1 +6CO sp2_sp3_37 C1B C2B CMB H21 150.000 20.0 6 +6CO const_17 NB C1B C2B C3B 0.000 0.0 1 +6CO const_20 CHB C1B C2B CMB 0.000 0.0 1 +6CO sp2_sp2_97 C2B C1B CHB C4A 180.000 5.0 2 +6CO sp2_sp2_100 NB C1B CHB H24 180.000 5.0 2 +6CO sp2_sp2_89 C3A C4A CHB C1B 180.000 5.0 2 +6CO sp2_sp2_92 NA C4A CHB H24 180.000 5.0 2 +6CO const_41 C3C C4C NC C1C 0.000 0.0 1 +6CO const_101 C2C C1C NC C4C 0.000 0.0 1 +6CO const_43 C2C C3C C4C NC 0.000 0.0 1 +6CO const_46 CAC C3C C4C CHD 0.000 0.0 1 +6CO other_tor_3 C2 C1 C6 C5 0.000 20.0 1 +6CO const_47 C1C C2C C3C C4C 0.000 0.0 1 +6CO const_50 CMC C2C C3C CAC 0.000 0.0 1 +6CO sp2_sp3_43 C3C C2C CMC H27 150.000 20.0 6 +6CO const_51 NC C1C C2C C3C 0.000 0.0 1 +6CO const_54 CHC C1C C2C CMC 0.000 0.0 1 +6CO sp2_sp2_113 C2C C1C CHC C4B 180.000 5.0 2 +6CO sp2_sp2_116 NC C1C CHC H30 180.000 5.0 2 +6CO const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +6CO const_87 C3A C4A NA C1A 0.000 0.0 1 +6CO const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +6CO const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +6CO const_11 C2A C3A C4A NA 0.000 0.0 1 +6CO const_14 CMA C3A C4A CHB 0.000 0.0 1 +6CO sp2_sp3_25 C2A C3A CMA H31 150.000 20.0 6 +6CO const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +6CO const_10 CAA C2A C3A CMA 0.000 0.0 1 +6CO sp2_sp2_121 C2B C3B CAB CBB 180.000 5.0 2 +6CO sp2_sp2_124 C4B C3B CAB H4 180.000 5.0 2 +6CO sp2_sp2_125 C3B CAB CBB H19 180.000 5.0 2 +6CO sp2_sp2_128 H4 CAB CBB H20 180.000 5.0 2 +6CO sp2_sp3_32 O2A CGA CBA CAA 120.000 20.0 6 +6CO sp2_sp2_105 C4C C3C CAC CBC 180.000 5.0 2 +6CO sp2_sp2_108 C2C C3C CAC H5 180.000 5.0 2 +6CO sp2_sp2_109 C3C CAC CBC H25 180.000 5.0 2 +6CO sp2_sp2_112 H5 CAC CBC H26 180.000 5.0 2 +6CO other_tor_1 C6 C1 C2 C3 0.000 20.0 1 +6CO sp2_sp2_33 C1 C2 C3 C4 0.000 5.0 1 +6CO sp2_sp2_36 H6 C2 C3 H37 0.000 5.0 1 +6CO sp2_sp3_14 C3A C2A CAA CBA -90.000 20.0 6 +6CO sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +6CO sp2_sp3_2 O1D CGD CBD CAD 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6CO plan-1 C1D 0.020 +6CO plan-1 C2D 0.020 +6CO plan-1 C3D 0.020 +6CO plan-1 C4D 0.020 +6CO plan-1 CAD 0.020 +6CO plan-1 CHA 0.020 +6CO plan-1 CHD 0.020 +6CO plan-1 CMD 0.020 +6CO plan-1 ND 0.020 +6CO plan-2 C1B 0.020 +6CO plan-2 C2B 0.020 +6CO plan-2 C3B 0.020 +6CO plan-2 C4B 0.020 +6CO plan-2 CAB 0.020 +6CO plan-2 CHB 0.020 +6CO plan-2 CHC 0.020 +6CO plan-2 CMB 0.020 +6CO plan-2 NB 0.020 +6CO plan-3 C1C 0.020 +6CO plan-3 C2C 0.020 +6CO plan-3 C3C 0.020 +6CO plan-3 C4C 0.020 +6CO plan-3 CAC 0.020 +6CO plan-3 CHC 0.020 +6CO plan-3 CHD 0.020 +6CO plan-3 CMC 0.020 +6CO plan-3 NC 0.020 +6CO plan-4 C1A 0.020 +6CO plan-4 C2A 0.020 +6CO plan-4 C3A 0.020 +6CO plan-4 C4A 0.020 +6CO plan-4 CAA 0.020 +6CO plan-4 CHA 0.020 +6CO plan-4 CHB 0.020 +6CO plan-4 CMA 0.020 +6CO plan-4 NA 0.020 +6CO plan-5 C3 0.020 +6CO plan-5 C4 0.020 +6CO plan-5 C5 0.020 +6CO plan-5 H1 0.020 +6CO plan-6 C4 0.020 +6CO plan-6 C5 0.020 +6CO plan-6 C6 0.020 +6CO plan-6 H2 0.020 +6CO plan-7 C1 0.020 +6CO plan-7 C5 0.020 +6CO plan-7 C6 0.020 +6CO plan-7 H3 0.020 +6CO plan-8 C3B 0.020 +6CO plan-8 CAB 0.020 +6CO plan-8 CBB 0.020 +6CO plan-8 H4 0.020 +6CO plan-9 C3C 0.020 +6CO plan-9 CAC 0.020 +6CO plan-9 CBC 0.020 +6CO plan-9 H5 0.020 +6CO plan-10 C1 0.020 +6CO plan-10 C2 0.020 +6CO plan-10 C3 0.020 +6CO plan-10 H6 0.020 +6CO plan-11 CBD 0.020 +6CO plan-11 CGD 0.020 +6CO plan-11 O1D 0.020 +6CO plan-11 O2D 0.020 +6CO plan-12 C1A 0.020 +6CO plan-12 C4D 0.020 +6CO plan-12 CHA 0.020 +6CO plan-12 H17 0.020 +6CO plan-13 C1D 0.020 +6CO plan-13 C4C 0.020 +6CO plan-13 CHD 0.020 +6CO plan-13 H18 0.020 +6CO plan-14 CAB 0.020 +6CO plan-14 CBB 0.020 +6CO plan-14 H19 0.020 +6CO plan-14 H20 0.020 +6CO plan-15 C1B 0.020 +6CO plan-15 C4A 0.020 +6CO plan-15 CHB 0.020 +6CO plan-15 H24 0.020 +6CO plan-16 CAC 0.020 +6CO plan-16 CBC 0.020 +6CO plan-16 H25 0.020 +6CO plan-16 H26 0.020 +6CO plan-17 C1C 0.020 +6CO plan-17 C4B 0.020 +6CO plan-17 CHC 0.020 +6CO plan-17 H30 0.020 +6CO plan-18 CBA 0.020 +6CO plan-18 CGA 0.020 +6CO plan-18 O1A 0.020 +6CO plan-18 O2A 0.020 +6CO plan-19 C2 0.020 +6CO plan-19 C3 0.020 +6CO plan-19 C4 0.020 +6CO plan-19 H37 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6CO ring-1 C4 NO +6CO ring-1 C5 NO +6CO ring-1 C6 NO +6CO ring-1 C2 NO +6CO ring-1 C1 NO +6CO ring-1 C3 NO +6CO ring-2 C3D YES +6CO ring-2 C2D YES +6CO ring-2 C4D YES +6CO ring-2 ND YES +6CO ring-2 C1D YES +6CO ring-3 NB YES +6CO ring-3 C4B YES +6CO ring-3 C3B YES +6CO ring-3 C2B YES +6CO ring-3 C1B YES +6CO ring-4 NC YES +6CO ring-4 C4C YES +6CO ring-4 C3C YES +6CO ring-4 C2C YES +6CO ring-4 C1C YES +6CO ring-5 NA YES +6CO ring-5 C1A YES +6CO ring-5 C4A YES +6CO ring-5 C3A YES +6CO ring-5 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6CO acedrg 289 "dictionary generator" +6CO acedrg_database 12 "data source" +6CO rdkit 2019.09.1 "Chemoinformatics tool" +6CO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +6CO servalcat 0.4.62 'optimization tool' diff --git a/6/6CQ.cif b/6/6CQ.cif new file mode 100644 index 0000000000..cae9a131a2 --- /dev/null +++ b/6/6CQ.cif @@ -0,0 +1,716 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6CQ 6CQ . NON-POLYMER 86 49 . + +data_comp_6CQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6CQ FE FE FE FE 3.00 -0.926 -1.935 -15.624 +6CQ C1 C1 C CSP -1 -1.020 -1.221 -17.326 +6CQ C2 C2 C CR16 0 -0.919 0.174 -17.492 +6CQ C3 C3 C CR6 0 -0.378 0.731 -18.653 +6CQ C4 C4 C CR16 0 -0.111 -0.120 -19.720 +6CQ C5 C5 C CR16 0 -0.370 -1.489 -19.630 +6CQ C6 C6 C CR16 0 -0.854 -2.022 -18.448 +6CQ C7 C7 C CH3 0 -0.106 2.216 -18.755 +6CQ O2D O2D O O 0 3.570 -8.089 -19.327 +6CQ CGD CGD C C 0 2.362 -8.083 -19.010 +6CQ O1D O1D O OC -1 1.620 -9.086 -19.063 +6CQ CBD CBD C CH2 0 1.756 -6.768 -18.528 +6CQ CAD CAD C CH2 0 2.006 -6.454 -17.056 +6CQ C3D C3D C CR5 0 1.707 -5.023 -16.688 +6CQ C2D C2D C CR5 0 2.590 -3.980 -16.677 +6CQ CMD CMD C CH3 0 4.057 -4.059 -17.014 +6CQ C4D C4D C CR5 0 0.480 -4.527 -16.297 +6CQ CHA CHA C C1 0 -0.740 -5.206 -16.209 +6CQ ND ND N NRD5 0 0.593 -3.195 -16.072 +6CQ C1D C1D C CR5 0 1.889 -2.860 -16.304 +6CQ CHD CHD C C1 0 2.356 -1.553 -16.117 +6CQ NB NB N NRD5 0 -2.432 -0.791 -14.908 +6CQ C4B C4B C CR5 0 -2.302 0.342 -14.114 +6CQ C3B C3B C CR5 0 -3.503 1.043 -14.072 +6CQ CAB CAB C C1 0 -3.720 2.300 -13.315 +6CQ CBB CBB C C2 0 -4.515 3.322 -13.538 +6CQ C2B C2B C CR5 0 -4.431 0.234 -14.774 +6CQ CMB CMB C CH3 0 -5.894 0.525 -14.962 +6CQ C1B C1B C CR5 0 -3.732 -0.857 -15.285 +6CQ CHB CHB C C1 0 -4.226 -1.922 -16.053 +6CQ NC NC N NRD5 -1 0.449 -0.630 -14.899 +6CQ C4C C4C C CR5 0 1.745 -0.508 -15.385 +6CQ C3C C3C C CR5 0 2.288 0.717 -15.010 +6CQ CAC CAC C C1 0 3.627 1.178 -15.433 +6CQ CBC CBC C C2 0 4.049 2.349 -15.843 +6CQ C2C C2C C CR5 0 1.252 1.394 -14.318 +6CQ CMC CMC C CH3 0 1.328 2.758 -13.687 +6CQ C1C C1C C CR5 0 0.189 0.504 -14.203 +6CQ CHC CHC C C1 0 -1.050 0.752 -13.610 +6CQ NA NA N NRD5 -1 -2.297 -3.371 -16.009 +6CQ C1A C1A C CR5 0 -2.012 -4.648 -16.361 +6CQ C4A C4A C CR5 0 -3.596 -3.145 -16.339 +6CQ C3A C3A C CR5 0 -4.113 -4.267 -16.940 +6CQ CMA CMA C CH3 0 -5.510 -4.445 -17.476 +6CQ C2A C2A C CR5 0 -3.114 -5.201 -16.981 +6CQ CAA CAA C CH2 0 -3.200 -6.590 -17.563 +6CQ CBA CBA C CH2 0 -3.737 -7.658 -16.615 +6CQ CGA CGA C C 0 -2.740 -8.143 -15.566 +6CQ O1A O1A O OC -1 -2.837 -7.683 -14.408 +6CQ O2A O2A O O 0 -1.878 -8.974 -15.917 +6CQ H1 H1 H H 0 -1.184 0.760 -16.786 +6CQ H2 H2 H H 0 0.240 0.221 -20.526 +6CQ H3 H3 H H 0 -0.208 -2.086 -20.420 +6CQ H4 H4 H H 0 -1.050 -2.939 -18.418 +6CQ H5 H5 H H 0 -0.696 2.702 -18.156 +6CQ H6 H6 H H 0 -0.262 2.517 -19.665 +6CQ H7 H7 H H 0 0.818 2.395 -18.512 +6CQ H9 H9 H H 0 0.784 -6.795 -18.685 +6CQ H10 H10 H H 0 2.123 -6.035 -19.075 +6CQ H11 H11 H H 0 2.940 -6.666 -16.841 +6CQ H12 H12 H H 0 1.453 -7.054 -16.509 +6CQ H13 H13 H H 0 4.383 -3.189 -17.292 +6CQ H14 H14 H H 0 4.198 -4.688 -17.739 +6CQ H15 H15 H H 0 4.555 -4.352 -16.233 +6CQ H16 H16 H H 0 -0.699 -6.151 -16.221 +6CQ H17 H17 H H 0 3.221 -1.366 -16.453 +6CQ H18 H18 H H 0 -3.122 2.452 -12.601 +6CQ H19 H19 H H 0 -4.504 4.061 -12.952 +6CQ H20 H20 H H 0 -5.106 3.313 -14.272 +6CQ H21 H21 H H 0 -6.232 1.014 -14.194 +6CQ H22 H22 H H 0 -6.389 -0.306 -15.048 +6CQ H23 H23 H H 0 -6.020 1.058 -15.763 +6CQ H24 H24 H H 0 -5.115 -1.828 -16.364 +6CQ H25 H25 H H 0 4.275 0.499 -15.538 +6CQ H26 H26 H H 0 4.948 2.459 -16.104 +6CQ H27 H27 H H 0 3.461 3.085 -15.864 +6CQ H28 H28 H H 0 0.462 3.194 -13.741 +6CQ H29 H29 H H 0 1.981 3.303 -14.147 +6CQ H30 H30 H H 0 1.584 2.670 -12.755 +6CQ H31 H31 H H 0 -1.069 1.404 -12.925 +6CQ H32 H32 H H 0 -6.114 -3.817 -17.048 +6CQ H33 H33 H H 0 -5.822 -5.346 -17.295 +6CQ H34 H34 H H 0 -5.513 -4.290 -18.434 +6CQ H35 H35 H H 0 -2.308 -6.867 -17.867 +6CQ H36 H36 H H 0 -3.765 -6.573 -18.367 +6CQ H37 H37 H H 0 -4.031 -8.433 -17.147 +6CQ H38 H38 H H 0 -4.530 -7.301 -16.152 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6CQ C1 C[6](C[6]C[6]H)2{1|C<3>,1|C<4>,1|H<1>} +6CQ C2 C[6](C[6]C[6]C)(C[6]C[6])(H){1|C<3>,2|H<1>} +6CQ C3 C[6](C[6]C[6]H)2(CH3){1|C<3>,1|H<1>} +6CQ C4 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<2>,2|H<1>} +6CQ C5 C[6](C[6]C[6]H)2(H){1|C<3>,1|C<4>} +6CQ C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +6CQ C7 C(C[6]C[6]2)(H)3 +6CQ O2D O(CCO) +6CQ CGD C(CCHH)(O)2 +6CQ O1D O(CCO) +6CQ CBD C(CC[5a]HH)(COO)(H)2 +6CQ CAD C(C[5a]C[5a]2)(CCHH)(H)2 +6CQ C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6CQ C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CQ CMD C(C[5a]C[5a]2)(H)3 +6CQ C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ CHA C(C[5a]C[5a]N[5a])2(H) +6CQ ND N[5a](C[5a]C[5a]C)2{2|C<4>} +6CQ C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ CHD C(C[5a]C[5a]N[5a])2(H) +6CQ NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6CQ C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6CQ CAB C(C[5a]C[5a]2)(CHH)(H) +6CQ CBB C(CC[5a]H)(H)2 +6CQ C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CQ CMB C(C[5a]C[5a]2)(H)3 +6CQ C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6CQ CHB C(C[5a]C[5a]N[5a])2(H) +6CQ NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6CQ C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6CQ CAC C(C[5a]C[5a]2)(CHH)(H) +6CQ CBC C(CC[5a]H)(H)2 +6CQ C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CQ CMC C(C[5a]C[5a]2)(H)3 +6CQ C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6CQ CHC C(C[5a]C[5a]N[5a])2(H) +6CQ NA N[5a](C[5a]C[5a]C)2{2|C<4>} +6CQ C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6CQ C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6CQ CMA C(C[5a]C[5a]2)(H)3 +6CQ C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6CQ CAA C(C[5a]C[5a]2)(CCHH)(H)2 +6CQ CBA C(CC[5a]HH)(COO)(H)2 +6CQ CGA C(CCHH)(O)2 +6CQ O1A O(CCO) +6CQ O2A O(CCO) +6CQ H1 H(C[6]C[6]2) +6CQ H2 H(C[6]C[6]2) +6CQ H3 H(C[6]C[6]2) +6CQ H4 H(C[6]C[6]2) +6CQ H5 H(CC[6]HH) +6CQ H6 H(CC[6]HH) +6CQ H7 H(CC[6]HH) +6CQ H9 H(CCCH) +6CQ H10 H(CCCH) +6CQ H11 H(CC[5a]CH) +6CQ H12 H(CC[5a]CH) +6CQ H13 H(CC[5a]HH) +6CQ H14 H(CC[5a]HH) +6CQ H15 H(CC[5a]HH) +6CQ H16 H(CC[5a]2) +6CQ H17 H(CC[5a]2) +6CQ H18 H(CC[5a]C) +6CQ H19 H(CCH) +6CQ H20 H(CCH) +6CQ H21 H(CC[5a]HH) +6CQ H22 H(CC[5a]HH) +6CQ H23 H(CC[5a]HH) +6CQ H24 H(CC[5a]2) +6CQ H25 H(CC[5a]C) +6CQ H26 H(CCH) +6CQ H27 H(CCH) +6CQ H28 H(CC[5a]HH) +6CQ H29 H(CC[5a]HH) +6CQ H30 H(CC[5a]HH) +6CQ H31 H(CC[5a]2) +6CQ H32 H(CC[5a]HH) +6CQ H33 H(CC[5a]HH) +6CQ H34 H(CC[5a]HH) +6CQ H35 H(CC[5a]CH) +6CQ H36 H(CC[5a]CH) +6CQ H37 H(CCCH) +6CQ H38 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6CQ C1 FE SING n 1.76 0.04 1.76 0.04 +6CQ NA FE SING n 1.99 0.03 1.99 0.03 +6CQ ND FE SING n 1.99 0.03 1.99 0.03 +6CQ FE NB SING n 1.99 0.03 1.99 0.03 +6CQ FE NC SING n 1.99 0.03 1.99 0.03 +6CQ O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +6CQ C4 C5 DOUBLE n 1.381 0.0200 1.381 0.0200 +6CQ C3 C4 SINGLE n 1.384 0.0100 1.384 0.0100 +6CQ CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +6CQ CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +6CQ C5 C6 SINGLE n 1.369 0.0200 1.369 0.0200 +6CQ CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +6CQ C3 C7 SINGLE n 1.510 0.0100 1.510 0.0100 +6CQ C2 C3 DOUBLE n 1.389 0.0100 1.389 0.0100 +6CQ C1 C6 DOUBLE n 1.363 0.0200 1.363 0.0200 +6CQ CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +6CQ C1 C2 SINGLE n 1.384 0.0200 1.384 0.0200 +6CQ C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +6CQ CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +6CQ C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +6CQ C3A C2A SINGLE y 1.361 0.0149 1.361 0.0149 +6CQ C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +6CQ C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +6CQ CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +6CQ C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +6CQ C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +6CQ C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +6CQ NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ C4A C3A DOUBLE y 1.361 0.0165 1.361 0.0165 +6CQ C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +6CQ CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +6CQ NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +6CQ ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +6CQ C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +6CQ C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +6CQ CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +6CQ CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +6CQ NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 +6CQ NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +6CQ C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +6CQ CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +6CQ NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +6CQ NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +6CQ CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +6CQ C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +6CQ C3C C2C DOUBLE y 1.401 0.0200 1.401 0.0200 +6CQ C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +6CQ C3B C2B DOUBLE y 1.401 0.0200 1.401 0.0200 +6CQ C2C C1C SINGLE y 1.379 0.0175 1.379 0.0175 +6CQ C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +6CQ C4B C3B SINGLE y 1.388 0.0111 1.388 0.0111 +6CQ C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +6CQ C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +6CQ C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +6CQ CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +6CQ C2 H1 SINGLE n 1.085 0.0150 0.954 0.0200 +6CQ C4 H2 SINGLE n 1.085 0.0150 0.941 0.0200 +6CQ C5 H3 SINGLE n 1.085 0.0150 1.003 0.0200 +6CQ C6 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +6CQ C7 H5 SINGLE n 1.092 0.0100 0.971 0.0157 +6CQ C7 H6 SINGLE n 1.092 0.0100 0.971 0.0157 +6CQ C7 H7 SINGLE n 1.092 0.0100 0.971 0.0157 +6CQ CBD H9 SINGLE n 1.092 0.0100 0.985 0.0125 +6CQ CBD H10 SINGLE n 1.092 0.0100 0.985 0.0125 +6CQ CAD H11 SINGLE n 1.092 0.0100 0.983 0.0149 +6CQ CAD H12 SINGLE n 1.092 0.0100 0.983 0.0149 +6CQ CMD H13 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMD H14 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMD H15 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CHA H16 SINGLE n 1.085 0.0150 0.948 0.0107 +6CQ CHD H17 SINGLE n 1.085 0.0150 0.948 0.0107 +6CQ CAB H18 SINGLE n 1.085 0.0150 0.945 0.0100 +6CQ CBB H19 SINGLE n 1.085 0.0150 0.943 0.0100 +6CQ CBB H20 SINGLE n 1.085 0.0150 0.943 0.0100 +6CQ CMB H21 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CHB H24 SINGLE n 1.085 0.0150 0.948 0.0107 +6CQ CAC H25 SINGLE n 1.085 0.0150 0.945 0.0100 +6CQ CBC H26 SINGLE n 1.085 0.0150 0.943 0.0100 +6CQ CBC H27 SINGLE n 1.085 0.0150 0.943 0.0100 +6CQ CMC H28 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMC H29 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMC H30 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CHC H31 SINGLE n 1.085 0.0150 0.948 0.0107 +6CQ CMA H32 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMA H33 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CMA H34 SINGLE n 1.092 0.0100 0.971 0.0135 +6CQ CAA H35 SINGLE n 1.092 0.0100 0.983 0.0149 +6CQ CAA H36 SINGLE n 1.092 0.0100 0.983 0.0149 +6CQ CBA H37 SINGLE n 1.092 0.0100 0.985 0.0125 +6CQ CBA H38 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6CQ C6 C1 C2 120.436 3.00 +6CQ C3 C2 C1 120.945 2.04 +6CQ C3 C2 H1 118.116 3.00 +6CQ C1 C2 H1 120.939 3.00 +6CQ C4 C3 C7 121.024 3.00 +6CQ C4 C3 C2 118.003 1.50 +6CQ C7 C3 C2 120.972 1.65 +6CQ C5 C4 C3 120.586 2.05 +6CQ C5 C4 H2 119.830 3.00 +6CQ C3 C4 H2 119.585 3.00 +6CQ C4 C5 C6 120.020 3.00 +6CQ C4 C5 H3 120.028 3.00 +6CQ C6 C5 H3 119.951 3.00 +6CQ C5 C6 C1 120.009 3.00 +6CQ C5 C6 H4 119.661 3.00 +6CQ C1 C6 H4 120.330 3.00 +6CQ C3 C7 H5 109.544 1.50 +6CQ C3 C7 H6 109.544 1.50 +6CQ C3 C7 H7 109.544 1.50 +6CQ H5 C7 H6 109.274 3.00 +6CQ H5 C7 H7 109.274 3.00 +6CQ H6 C7 H7 109.274 3.00 +6CQ O2D CGD O1D 124.063 1.82 +6CQ O2D CGD CBD 117.968 3.00 +6CQ O1D CGD CBD 117.968 3.00 +6CQ CGD CBD CAD 114.716 3.00 +6CQ CGD CBD H9 108.586 1.50 +6CQ CGD CBD H10 108.586 1.50 +6CQ CAD CBD H9 108.790 1.50 +6CQ CAD CBD H10 108.790 1.50 +6CQ H9 CBD H10 107.505 1.50 +6CQ CBD CAD C3D 113.932 3.00 +6CQ CBD CAD H11 108.631 1.50 +6CQ CBD CAD H12 108.631 1.50 +6CQ C3D CAD H11 109.001 1.50 +6CQ C3D CAD H12 109.001 1.50 +6CQ H11 CAD H12 107.419 2.31 +6CQ CAD C3D C4D 125.377 3.00 +6CQ CAD C3D C2D 125.990 1.50 +6CQ C4D C3D C2D 108.632 3.00 +6CQ C3D C2D CMD 124.744 3.00 +6CQ C3D C2D C1D 108.632 3.00 +6CQ CMD C2D C1D 126.624 1.50 +6CQ C2D CMD H13 109.572 1.50 +6CQ C2D CMD H14 109.572 1.50 +6CQ C2D CMD H15 109.572 1.50 +6CQ H13 CMD H14 109.322 1.87 +6CQ H13 CMD H15 109.322 1.87 +6CQ H14 CMD H15 109.322 1.87 +6CQ C3D C4D CHA 128.506 3.00 +6CQ C3D C4D ND 108.743 1.50 +6CQ CHA C4D ND 122.751 3.00 +6CQ C1A CHA C4D 124.237 3.00 +6CQ C1A CHA H16 117.882 3.00 +6CQ C4D CHA H16 117.882 3.00 +6CQ C4D ND C1D 105.249 3.00 +6CQ C2D C1D ND 108.743 1.50 +6CQ C2D C1D CHD 128.506 3.00 +6CQ ND C1D CHD 122.751 3.00 +6CQ C1D CHD C4C 124.237 3.00 +6CQ C1D CHD H17 117.882 3.00 +6CQ C4C CHD H17 117.882 3.00 +6CQ C1B NB C4B 105.796 3.00 +6CQ NB C4B C3B 109.294 2.29 +6CQ NB C4B CHC 121.757 3.00 +6CQ C3B C4B CHC 128.949 3.00 +6CQ C2B C3B C4B 107.432 3.00 +6CQ C2B C3B CAB 125.770 3.00 +6CQ C4B C3B CAB 126.798 3.00 +6CQ C3B CAB CBB 127.109 3.00 +6CQ C3B CAB H18 116.019 1.61 +6CQ CBB CAB H18 116.872 2.59 +6CQ CAB CBB H19 119.970 1.50 +6CQ CAB CBB H20 119.970 1.50 +6CQ H19 CBB H20 120.061 1.50 +6CQ C1B C2B CMB 126.778 1.50 +6CQ C1B C2B C3B 108.186 3.00 +6CQ CMB C2B C3B 125.036 3.00 +6CQ C2B CMB H21 109.572 1.50 +6CQ C2B CMB H22 109.572 1.50 +6CQ C2B CMB H23 109.572 1.50 +6CQ H21 CMB H22 109.322 1.87 +6CQ H21 CMB H23 109.322 1.87 +6CQ H22 CMB H23 109.322 1.87 +6CQ CHB C1B NB 122.477 3.00 +6CQ CHB C1B C2B 128.232 3.00 +6CQ NB C1B C2B 109.291 1.50 +6CQ C4A CHB C1B 124.237 3.00 +6CQ C4A CHB H24 117.882 3.00 +6CQ C1B CHB H24 117.882 3.00 +6CQ C4C NC C1C 105.796 3.00 +6CQ CHD C4C NC 121.757 3.00 +6CQ CHD C4C C3C 128.949 3.00 +6CQ NC C4C C3C 109.294 2.29 +6CQ C4C C3C CAC 126.798 3.00 +6CQ C4C C3C C2C 107.432 3.00 +6CQ CAC C3C C2C 125.770 3.00 +6CQ CBC CAC C3C 127.109 3.00 +6CQ CBC CAC H25 116.872 2.59 +6CQ C3C CAC H25 116.019 1.61 +6CQ CAC CBC H26 119.970 1.50 +6CQ CAC CBC H27 119.970 1.50 +6CQ H26 CBC H27 120.061 1.50 +6CQ C3C C2C C1C 108.186 3.00 +6CQ C3C C2C CMC 125.036 3.00 +6CQ C1C C2C CMC 126.778 1.50 +6CQ C2C CMC H28 109.572 1.50 +6CQ C2C CMC H29 109.572 1.50 +6CQ C2C CMC H30 109.572 1.50 +6CQ H28 CMC H29 109.322 1.87 +6CQ H28 CMC H30 109.322 1.87 +6CQ H29 CMC H30 109.322 1.87 +6CQ NC C1C C2C 109.291 1.50 +6CQ NC C1C CHC 122.477 3.00 +6CQ C2C C1C CHC 128.232 3.00 +6CQ C1C CHC C4B 124.237 3.00 +6CQ C1C CHC H31 117.882 3.00 +6CQ C4B CHC H31 117.882 3.00 +6CQ C1A NA C4A 105.249 3.00 +6CQ C2A C1A CHA 128.506 3.00 +6CQ C2A C1A NA 108.743 1.50 +6CQ CHA C1A NA 122.751 3.00 +6CQ C3A C4A NA 108.743 1.50 +6CQ C3A C4A CHB 128.506 3.00 +6CQ NA C4A CHB 122.751 3.00 +6CQ C2A C3A CMA 124.744 3.00 +6CQ C2A C3A C4A 108.632 3.00 +6CQ CMA C3A C4A 126.624 1.50 +6CQ C3A CMA H32 109.572 1.50 +6CQ C3A CMA H33 109.572 1.50 +6CQ C3A CMA H34 109.572 1.50 +6CQ H32 CMA H33 109.322 1.87 +6CQ H32 CMA H34 109.322 1.87 +6CQ H33 CMA H34 109.322 1.87 +6CQ CAA C2A C1A 125.377 3.00 +6CQ CAA C2A C3A 125.990 1.50 +6CQ C1A C2A C3A 108.632 3.00 +6CQ C2A CAA CBA 113.932 3.00 +6CQ C2A CAA H35 109.001 1.50 +6CQ C2A CAA H36 109.001 1.50 +6CQ CBA CAA H35 108.631 1.50 +6CQ CBA CAA H36 108.631 1.50 +6CQ H35 CAA H36 107.419 2.31 +6CQ CAA CBA CGA 114.716 3.00 +6CQ CAA CBA H37 108.790 1.50 +6CQ CAA CBA H38 108.790 1.50 +6CQ CGA CBA H37 108.586 1.50 +6CQ CGA CBA H38 108.586 1.50 +6CQ H37 CBA H38 107.505 1.50 +6CQ CBA CGA O2A 117.968 3.00 +6CQ CBA CGA O1A 117.968 3.00 +6CQ O2A CGA O1A 124.063 1.82 +6CQ ND FE NC 89.928 5.674 +6CQ ND FE NA 89.928 5.674 +6CQ ND FE C1 90.521 3.746 +6CQ ND FE NB 175.096 7.507 +6CQ NC FE NA 175.096 7.507 +6CQ NC FE C1 90.521 3.746 +6CQ NC FE NB 89.928 5.674 +6CQ NA FE C1 90.521 3.746 +6CQ NA FE NB 89.928 5.674 +6CQ C1 FE NB 90.521 3.746 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6CQ other_tor_3 C6 C1 C2 C3 0.000 20.0 1 +6CQ other_tor_1 C2 C1 C6 C5 0.000 20.0 1 +6CQ sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +6CQ sp2_sp3_14 C4D C3D CAD CBD -90.000 20.0 6 +6CQ const_71 C1D C2D C3D C4D 0.000 0.0 1 +6CQ const_74 CMD C2D C3D CAD 0.000 0.0 1 +6CQ const_59 C2D C3D C4D ND 0.000 0.0 1 +6CQ const_62 CAD C3D C4D CHA 0.000 0.0 1 +6CQ sp2_sp3_31 C3D C2D CMD H13 150.000 20.0 6 +6CQ const_67 ND C1D C2D C3D 0.000 0.0 1 +6CQ const_70 CHD C1D C2D CMD 0.000 0.0 1 +6CQ sp2_sp2_79 C3D C4D CHA C1A 180.000 5.0 2 +6CQ sp2_sp2_82 ND C4D CHA H16 180.000 5.0 2 +6CQ const_63 C3D C4D ND C1D 0.000 0.0 1 +6CQ sp2_sp2_75 C2A C1A CHA C4D 180.000 5.0 2 +6CQ sp2_sp2_78 NA C1A CHA H16 180.000 5.0 2 +6CQ const_65 C2D C1D ND C4D 0.000 0.0 1 +6CQ sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 +6CQ sp2_sp2_92 ND C1D CHD H17 180.000 5.0 2 +6CQ sp2_sp2_97 C3C C4C CHD C1D 180.000 5.0 2 +6CQ sp2_sp2_100 NC C4C CHD H17 180.000 5.0 2 +6CQ sp2_sp2_41 C1 C2 C3 C4 0.000 5.0 1 +6CQ sp2_sp2_44 H1 C2 C3 C7 0.000 5.0 1 +6CQ const_101 C3B C4B NB C1B 0.000 0.0 1 +6CQ const_15 C2B C1B NB C4B 0.000 0.0 1 +6CQ const_25 C2B C3B C4B NB 0.000 0.0 1 +6CQ const_28 CAB C3B C4B CHC 0.000 0.0 1 +6CQ sp2_sp2_117 C3B C4B CHC C1C 180.000 5.0 2 +6CQ sp2_sp2_120 NB C4B CHC H31 180.000 5.0 2 +6CQ sp2_sp2_121 C2B C3B CAB CBB 180.000 5.0 2 +6CQ sp2_sp2_124 C4B C3B CAB H18 180.000 5.0 2 +6CQ const_21 C1B C2B C3B C4B 0.000 0.0 1 +6CQ const_24 CMB C2B C3B CAB 0.000 0.0 1 +6CQ sp2_sp2_125 C3B CAB CBB H19 180.000 5.0 2 +6CQ sp2_sp2_128 H18 CAB CBB H20 180.000 5.0 2 +6CQ sp2_sp3_43 C1B C2B CMB H21 150.000 20.0 6 +6CQ const_17 NB C1B C2B C3B 0.000 0.0 1 +6CQ const_20 CHB C1B C2B CMB 0.000 0.0 1 +6CQ sp2_sp2_93 C2B C1B CHB C4A 180.000 5.0 2 +6CQ sp2_sp2_96 NB C1B CHB H24 180.000 5.0 2 +6CQ sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 +6CQ sp2_sp2_88 NA C4A CHB H24 180.000 5.0 2 +6CQ const_45 C3C C4C NC C1C 0.000 0.0 1 +6CQ const_103 C2C C1C NC C4C 0.000 0.0 1 +6CQ sp2_sp2_37 C2 C3 C4 C5 0.000 5.0 1 +6CQ sp2_sp2_40 C7 C3 C4 H2 0.000 5.0 1 +6CQ sp2_sp3_7 C4 C3 C7 H5 150.000 20.0 6 +6CQ const_47 C2C C3C C4C NC 0.000 0.0 1 +6CQ const_50 CAC C3C C4C CHD 0.000 0.0 1 +6CQ sp2_sp2_109 C4C C3C CAC CBC 180.000 5.0 2 +6CQ sp2_sp2_112 C2C C3C CAC H25 180.000 5.0 2 +6CQ const_51 C1C C2C C3C C4C 0.000 0.0 1 +6CQ const_54 CMC C2C C3C CAC 0.000 0.0 1 +6CQ sp2_sp2_105 C3C CAC CBC H26 180.000 5.0 2 +6CQ sp2_sp2_108 H25 CAC CBC H27 180.000 5.0 2 +6CQ sp2_sp3_49 C3C C2C CMC H28 150.000 20.0 6 +6CQ const_55 NC C1C C2C C3C 0.000 0.0 1 +6CQ const_58 CHC C1C C2C CMC 0.000 0.0 1 +6CQ sp2_sp2_113 C2C C1C CHC C4B 180.000 5.0 2 +6CQ sp2_sp2_116 NC C1C CHC H31 180.000 5.0 2 +6CQ const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +6CQ const_83 C3A C4A NA C1A 0.000 0.0 1 +6CQ const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +6CQ const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +6CQ sp2_sp2_33 C3 C4 C5 C6 0.000 5.0 1 +6CQ sp2_sp2_36 H2 C4 C5 H3 0.000 5.0 1 +6CQ const_11 C2A C3A C4A NA 0.000 0.0 1 +6CQ const_14 CMA C3A C4A CHB 0.000 0.0 1 +6CQ sp2_sp3_25 C2A C3A CMA H32 150.000 20.0 6 +6CQ const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +6CQ const_10 CAA C2A C3A CMA 0.000 0.0 1 +6CQ sp2_sp3_20 C1A C2A CAA CBA -90.000 20.0 6 +6CQ sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +6CQ sp2_sp3_38 O2A CGA CBA CAA 120.000 20.0 6 +6CQ sp2_sp2_29 C4 C5 C6 C1 0.000 5.0 1 +6CQ sp2_sp2_32 H3 C5 C6 H4 0.000 5.0 1 +6CQ sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6CQ plan-1 C1D 0.020 +6CQ plan-1 C2D 0.020 +6CQ plan-1 C3D 0.020 +6CQ plan-1 C4D 0.020 +6CQ plan-1 CAD 0.020 +6CQ plan-1 CHA 0.020 +6CQ plan-1 CHD 0.020 +6CQ plan-1 CMD 0.020 +6CQ plan-1 ND 0.020 +6CQ plan-2 C1B 0.020 +6CQ plan-2 C2B 0.020 +6CQ plan-2 C3B 0.020 +6CQ plan-2 C4B 0.020 +6CQ plan-2 CAB 0.020 +6CQ plan-2 CHB 0.020 +6CQ plan-2 CHC 0.020 +6CQ plan-2 CMB 0.020 +6CQ plan-2 NB 0.020 +6CQ plan-3 C1C 0.020 +6CQ plan-3 C2C 0.020 +6CQ plan-3 C3C 0.020 +6CQ plan-3 C4C 0.020 +6CQ plan-3 CAC 0.020 +6CQ plan-3 CHC 0.020 +6CQ plan-3 CHD 0.020 +6CQ plan-3 CMC 0.020 +6CQ plan-3 NC 0.020 +6CQ plan-4 C1A 0.020 +6CQ plan-4 C2A 0.020 +6CQ plan-4 C3A 0.020 +6CQ plan-4 C4A 0.020 +6CQ plan-4 CAA 0.020 +6CQ plan-4 CHA 0.020 +6CQ plan-4 CHB 0.020 +6CQ plan-4 CMA 0.020 +6CQ plan-4 NA 0.020 +6CQ plan-5 C1 0.020 +6CQ plan-5 C2 0.020 +6CQ plan-5 C3 0.020 +6CQ plan-5 H1 0.020 +6CQ plan-6 C2 0.020 +6CQ plan-6 C3 0.020 +6CQ plan-6 C4 0.020 +6CQ plan-6 C7 0.020 +6CQ plan-7 C3 0.020 +6CQ plan-7 C4 0.020 +6CQ plan-7 C5 0.020 +6CQ plan-7 H2 0.020 +6CQ plan-8 C4 0.020 +6CQ plan-8 C5 0.020 +6CQ plan-8 C6 0.020 +6CQ plan-8 H3 0.020 +6CQ plan-9 C1 0.020 +6CQ plan-9 C5 0.020 +6CQ plan-9 C6 0.020 +6CQ plan-9 H4 0.020 +6CQ plan-10 CBD 0.020 +6CQ plan-10 CGD 0.020 +6CQ plan-10 O1D 0.020 +6CQ plan-10 O2D 0.020 +6CQ plan-11 C1A 0.020 +6CQ plan-11 C4D 0.020 +6CQ plan-11 CHA 0.020 +6CQ plan-11 H16 0.020 +6CQ plan-12 C1D 0.020 +6CQ plan-12 C4C 0.020 +6CQ plan-12 CHD 0.020 +6CQ plan-12 H17 0.020 +6CQ plan-13 C3B 0.020 +6CQ plan-13 CAB 0.020 +6CQ plan-13 CBB 0.020 +6CQ plan-13 H18 0.020 +6CQ plan-14 CAB 0.020 +6CQ plan-14 CBB 0.020 +6CQ plan-14 H19 0.020 +6CQ plan-14 H20 0.020 +6CQ plan-15 C1B 0.020 +6CQ plan-15 C4A 0.020 +6CQ plan-15 CHB 0.020 +6CQ plan-15 H24 0.020 +6CQ plan-16 C3C 0.020 +6CQ plan-16 CAC 0.020 +6CQ plan-16 CBC 0.020 +6CQ plan-16 H25 0.020 +6CQ plan-17 CAC 0.020 +6CQ plan-17 CBC 0.020 +6CQ plan-17 H26 0.020 +6CQ plan-17 H27 0.020 +6CQ plan-18 C1C 0.020 +6CQ plan-18 C4B 0.020 +6CQ plan-18 CHC 0.020 +6CQ plan-18 H31 0.020 +6CQ plan-19 CBA 0.020 +6CQ plan-19 CGA 0.020 +6CQ plan-19 O1A 0.020 +6CQ plan-19 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6CQ ring-1 C1 NO +6CQ ring-1 C2 NO +6CQ ring-1 C3 NO +6CQ ring-1 C4 NO +6CQ ring-1 C5 NO +6CQ ring-1 C6 NO +6CQ ring-2 C3D YES +6CQ ring-2 C2D YES +6CQ ring-2 C4D YES +6CQ ring-2 ND YES +6CQ ring-2 C1D YES +6CQ ring-3 NB YES +6CQ ring-3 C4B YES +6CQ ring-3 C3B YES +6CQ ring-3 C2B YES +6CQ ring-3 C1B YES +6CQ ring-4 NC YES +6CQ ring-4 C4C YES +6CQ ring-4 C3C YES +6CQ ring-4 C2C YES +6CQ ring-4 C1C YES +6CQ ring-5 NA YES +6CQ ring-5 C1A YES +6CQ ring-5 C4A YES +6CQ ring-5 C3A YES +6CQ ring-5 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6CQ acedrg 289 "dictionary generator" +6CQ acedrg_database 12 "data source" +6CQ rdkit 2019.09.1 "Chemoinformatics tool" +6CQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +6CQ servalcat 0.4.62 'optimization tool' diff --git a/6/6HE.cif b/6/6HE.cif index e62e28abba..8a466c2957 100644 --- a/6/6HE.cif +++ b/6/6HE.cif @@ -7,86 +7,88 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6HE 6HE '6-METHY-6-DEPROPIONATEHEMIN ' NON-POLYMER 68 39 . +6HE 6HE 6-METHY-6-DEPROPIONATEHEMIN NON-POLYMER 67 38 . data_comp_6HE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6HE O2A O OC -0.500 -6.844 -0.308 -2.003 -6HE CGA C C 0.000 -6.782 0.342 -0.936 -6HE O1A O OC -0.500 -7.829 0.612 -0.307 -6HE CBA C CH2 0.000 -5.446 0.800 -0.409 -6HE HBA1 H H 0.000 -5.279 0.370 0.581 -6HE HBA2 H H 0.000 -5.438 1.890 -0.337 -6HE CAA C CH2 0.000 -4.339 0.342 -1.360 -6HE HAA1 H H 0.000 -4.508 0.773 -2.349 -6HE HAA2 H H 0.000 -4.350 -0.748 -1.432 -6HE C2A C CR5 0.000 -3.003 0.799 -0.833 -6HE C1A C CR5 0.000 -2.187 0.099 0.020 -6HE C3A C CR5 0.000 -2.366 2.029 -1.129 -6HE CMA C CH3 0.000 -2.901 3.113 -2.028 -6HE HMA3 H H 0.000 -2.093 3.630 -2.477 -6HE HMA2 H H 0.000 -3.506 2.680 -2.782 -6HE HMA1 H H 0.000 -3.480 3.791 -1.457 -6HE C4A C CR5 0.000 -1.172 2.055 -0.450 -6HE NA N NT 0.000 -0.969 0.706 -0.222 -6HE FE FE FE 0.000 0.659 -0.006 0.328 -6HE ND N NT 0.000 0.029 -1.409 1.325 -6HE C4D C CR5 0.000 -1.315 -1.604 1.644 -6HE C3D C CR5 0.000 -1.263 -2.646 2.587 -6HE CAD C CH3 0.000 -2.315 -2.972 3.616 -6HE HAD3 H H 0.000 -2.453 -2.140 4.256 -6HE HAD2 H H 0.000 -3.228 -3.197 3.129 -6HE HAD1 H H 0.000 -2.004 -3.808 4.187 -6HE C2D C CR5 0.000 -0.072 -3.316 2.396 -6HE CMD C CH3 0.000 0.416 -4.508 3.178 -6HE HMD3 H H 0.000 -0.414 -5.074 3.514 -6HE HMD2 H H 0.000 1.026 -5.112 2.558 -6HE HMD1 H H 0.000 0.979 -4.177 4.012 -6HE C1D C CR5 0.000 0.601 -2.681 1.337 -6HE CHD C C1 0.000 1.503 -3.083 0.369 -6HE HHD H H 0.000 1.807 -4.116 0.400 -6HE CHA C C1 0.000 -2.327 -0.933 0.983 -6HE HHA H H 0.000 -3.334 -1.227 1.226 -6HE NC N NT 0.000 1.927 -0.920 -0.681 -6HE C4C C CR5 0.000 2.072 -2.294 -0.656 -6HE C3C C CR5 0.000 2.865 -2.488 -1.775 -6HE CAC C C1 0.000 3.016 -3.740 -2.533 -6HE HAC H H 0.000 3.237 -4.659 -2.016 -6HE CBC C C2 0.000 2.880 -3.738 -3.857 -6HE HBC2 H H 0.000 2.990 -4.655 -4.416 -6HE HBC1 H H 0.000 2.659 -2.819 -4.379 -6HE C2C C CR5 0.000 3.511 -1.237 -2.057 -6HE CMC C CH3 0.000 4.473 -0.970 -3.186 -6HE HMC3 H H 0.000 4.238 -1.597 -4.006 -6HE HMC2 H H 0.000 4.396 0.044 -3.483 -6HE HMC1 H H 0.000 5.462 -1.169 -2.862 -6HE C1C C CR5 0.000 3.102 -0.342 -1.128 -6HE CHC C C1 0.000 3.595 0.919 -0.559 -6HE HHC H H 0.000 4.594 1.215 -0.831 -6HE NB N NT 0.000 1.574 1.556 0.610 -6HE C4B C CR5 0.000 2.916 1.753 0.278 -6HE C3B C CR5 0.000 3.209 3.034 0.923 -6HE CAB C C1 0.000 4.535 3.549 1.303 -6HE HAB H H 0.000 4.623 4.514 1.774 -6HE CBB C C2 0.000 5.625 2.823 1.065 -6HE HBB2 H H 0.000 5.541 1.856 0.593 -6HE HBB1 H H 0.000 6.598 3.198 1.343 -6HE C2B C CR5 0.000 1.974 3.671 1.104 -6HE CMB C CH3 0.000 1.752 5.021 1.737 -6HE HMB3 H H 0.000 2.598 5.635 1.567 -6HE HMB2 H H 0.000 0.895 5.475 1.310 -6HE HMB1 H H 0.000 1.606 4.903 2.779 -6HE C1B C CR5 0.000 0.983 2.825 0.587 -6HE CHB C C1 0.000 -0.268 3.034 0.031 -6HE HHB H H 0.000 -0.591 4.059 -0.044 +6HE FE FE FE FE 4.00 20.283 53.436 -2.818 +6HE CHA CHA C C1 0 20.085 50.217 -3.898 +6HE CHB CHB C C1 0 18.104 52.728 -0.292 +6HE CHC CHC C C1 0 20.534 56.667 -1.715 +6HE CHD CHD C C1 0 22.074 54.254 -5.631 +6HE NA NA N NRD5 -1 19.211 51.732 -2.210 +6HE C1A C1A C CR5 0 19.377 50.484 -2.714 +6HE C2A C2A C CR5 0 18.751 49.576 -1.877 +6HE C3A C3A C CR5 0 18.194 50.292 -0.852 +6HE C4A C4A C CR5 0 18.472 51.620 -1.076 +6HE CMA CMA C CH3 0 17.410 49.713 0.298 +6HE CAA CAA C CH2 0 18.698 48.079 -2.055 +6HE CBA CBA C CH2 0 19.838 47.317 -1.384 +6HE CGA CGA C C 0 21.181 47.398 -2.104 +6HE O1A O1A O OC -1 22.036 48.194 -1.662 +6HE O2A O2A O O 0 21.357 46.664 -3.099 +6HE NB NB N NRD5 -1 19.470 54.515 -1.198 +6HE C1B C1B C CR5 0 18.492 54.078 -0.371 +6HE C2B C2B C CR5 0 17.950 55.157 0.327 +6HE C3B C3B C CR5 0 18.633 56.328 -0.096 +6HE C4B C4B C CR5 0 19.607 55.881 -0.987 +6HE CMB CMB C CH3 0 16.828 55.097 1.328 +6HE CAB CAB C C1 0 18.483 57.738 0.357 +6HE CBB CBB C C2 0 17.450 58.428 0.788 +6HE NC NC N NRD5 -1 21.175 55.198 -3.538 +6HE C1C C1C C CR5 0 21.155 56.419 -2.949 +6HE C2C C2C C CR5 0 21.782 57.350 -3.776 +6HE C3C C3C C CR5 0 22.208 56.666 -4.942 +6HE C4C C4C C CR5 0 21.865 55.332 -4.737 +6HE CMC CMC C CH3 0 21.962 58.818 -3.498 +6HE CAC CAC C C1 0 22.974 57.178 -6.105 +6HE CBC CBC C C2 0 22.902 58.316 -6.755 +6HE ND ND N NRD5 -1 20.993 52.384 -4.518 +6HE C1D C1D C CR5 0 21.668 52.912 -5.574 +6HE C2D C2D C CR5 0 21.853 51.931 -6.517 +6HE C3D C3D C CR5 0 21.280 50.772 -6.021 +6HE C4D C4D C CR5 0 20.765 51.070 -4.783 +6HE CMD CMD C CH3 0 22.531 52.052 -7.859 +6HE CAD CAD C CH3 0 21.248 49.449 -6.743 +6HE HHA HHA H H 0 20.088 49.306 -4.152 +6HE HHB HHB H H 0 17.492 52.533 0.401 +6HE HHC HHC H H 0 20.675 57.531 -1.360 +6HE HHD HHD H H 0 22.562 54.487 -6.406 +6HE HMA1 HMA1 H H 0 17.440 50.313 1.059 +6HE HMA2 HMA2 H H 0 17.790 48.860 0.565 +6HE HMA3 HMA3 H H 0 16.486 49.582 0.029 +6HE HAA1 HAA1 H H 0 18.702 47.865 -3.013 +6HE HAA2 HAA2 H H 0 17.845 47.736 -1.708 +6HE HBA1 HBA1 H H 0 19.581 46.369 -1.309 +6HE HBA2 HBA2 H H 0 19.952 47.664 -0.469 +6HE HMB1 HMB1 H H 0 16.904 55.835 1.953 +6HE HMB2 HMB2 H H 0 16.870 54.264 1.824 +6HE HMB3 HMB3 H H 0 15.976 55.154 0.865 +6HE HAB HAB H H 0 19.246 58.282 0.243 +6HE HBB1 HBB1 H H 0 17.555 59.338 1.013 +6HE HBB2 HBB2 H H 0 16.608 58.015 0.887 +6HE HMC1 HMC1 H H 0 22.752 59.146 -3.956 +6HE HMC2 HMC2 H H 0 22.073 58.964 -2.545 +6HE HMC3 HMC3 H H 0 21.183 59.306 -3.811 +6HE HAC HAC H H 0 23.537 56.551 -6.530 +6HE HBC1 HBC1 H H 0 23.456 58.464 -7.504 +6HE HBC2 HBC2 H H 0 22.312 58.991 -6.466 +6HE HMD1 HMD1 H H 0 23.106 51.285 -8.011 +6HE HMD2 HMD2 H H 0 23.074 52.854 -7.890 +6HE HMD3 HMD3 H H 0 21.860 52.093 -8.559 +6HE HAD1 HAD1 H H 0 21.045 48.732 -6.123 +6HE HAD2 HAD2 H H 0 22.111 49.270 -7.148 +6HE HAD3 HAD3 H H 0 20.567 49.474 -7.436 loop_ _chem_comp_tree.comp_id @@ -94,167 +96,240 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -6HE O2A n/a CGA START -6HE CGA O2A CBA . -6HE O1A CGA . . -6HE CBA CGA CAA . -6HE HBA1 CBA . . -6HE HBA2 CBA . . -6HE CAA CBA C2A . -6HE HAA1 CAA . . -6HE HAA2 CAA . . -6HE C2A CAA C3A . -6HE C1A C2A . . -6HE C3A C2A C4A . -6HE CMA C3A HMA1 . -6HE HMA3 CMA . . -6HE HMA2 CMA . . -6HE HMA1 CMA . . -6HE C4A C3A NA . -6HE NA C4A FE . -6HE FE NA NB . -6HE ND FE C4D . -6HE C4D ND CHA . -6HE C3D C4D C2D . -6HE CAD C3D HAD1 . -6HE HAD3 CAD . . -6HE HAD2 CAD . . -6HE HAD1 CAD . . -6HE C2D C3D C1D . -6HE CMD C2D HMD1 . -6HE HMD3 CMD . . -6HE HMD2 CMD . . -6HE HMD1 CMD . . -6HE C1D C2D CHD . -6HE CHD C1D HHD . -6HE HHD CHD . . -6HE CHA C4D HHA . -6HE HHA CHA . . -6HE NC FE C4C . -6HE C4C NC C3C . -6HE C3C C4C C2C . -6HE CAC C3C CBC . -6HE HAC CAC . . -6HE CBC CAC HBC1 . -6HE HBC2 CBC . . -6HE HBC1 CBC . . -6HE C2C C3C C1C . -6HE CMC C2C HMC1 . -6HE HMC3 CMC . . -6HE HMC2 CMC . . -6HE HMC1 CMC . . -6HE C1C C2C CHC . -6HE CHC C1C HHC . -6HE HHC CHC . . -6HE NB FE C4B . -6HE C4B NB C3B . -6HE C3B C4B C2B . -6HE CAB C3B CBB . -6HE HAB CAB . . -6HE CBB CAB HBB1 . -6HE HBB2 CBB . . -6HE HBB1 CBB . . -6HE C2B C3B C1B . -6HE CMB C2B HMB1 . -6HE HMB3 CMB . . -6HE HMB2 CMB . . -6HE HMB1 CMB . . -6HE C1B C2B CHB . -6HE CHB C1B HHB . -6HE HHB CHB . END -6HE CHA C1A . ADD -6HE CHB C4A . ADD -6HE CHC C4B . ADD -6HE CHD C4C . ADD -6HE NA C1A . ADD -6HE NB C1B . ADD -6HE NC C1C . ADD -6HE ND C1D . ADD +6HE O2A n/a CGA START +6HE CGA O2A CBA . +6HE O1A CGA . . +6HE CBA CGA CAA . +6HE HBA1 CBA . . +6HE HBA2 CBA . . +6HE CAA CBA C2A . +6HE HAA1 CAA . . +6HE HAA2 CAA . . +6HE C2A CAA C3A . +6HE C1A C2A . . +6HE C3A C2A C4A . +6HE CMA C3A HMA1 . +6HE HMA3 CMA . . +6HE HMA2 CMA . . +6HE HMA1 CMA . . +6HE C4A C3A NA . +6HE NA C4A FE . +6HE FE NA NB . +6HE ND FE C4D . +6HE C4D ND CHA . +6HE C3D C4D C2D . +6HE CAD C3D HAD1 . +6HE HAD3 CAD . . +6HE HAD2 CAD . . +6HE HAD1 CAD . . +6HE C2D C3D C1D . +6HE CMD C2D HMD1 . +6HE HMD3 CMD . . +6HE HMD2 CMD . . +6HE HMD1 CMD . . +6HE C1D C2D CHD . +6HE CHD C1D HHD . +6HE HHD CHD . . +6HE CHA C4D HHA . +6HE HHA CHA . . +6HE NC FE C4C . +6HE C4C NC C3C . +6HE C3C C4C C2C . +6HE CAC C3C CBC . +6HE HAC CAC . . +6HE CBC CAC HBC1 . +6HE HBC2 CBC . . +6HE HBC1 CBC . . +6HE C2C C3C C1C . +6HE CMC C2C HMC1 . +6HE HMC3 CMC . . +6HE HMC2 CMC . . +6HE HMC1 CMC . . +6HE C1C C2C CHC . +6HE CHC C1C HHC . +6HE HHC CHC . . +6HE NB FE C4B . +6HE C4B NB C3B . +6HE C3B C4B C2B . +6HE CAB C3B CBB . +6HE HAB CAB . . +6HE CBB CAB HBB1 . +6HE HBB2 CBB . . +6HE HBB1 CBB . . +6HE C2B C3B C1B . +6HE CMB C2B HMB1 . +6HE HMB3 CMB . . +6HE HMB2 CMB . . +6HE HMB1 CMB . . +6HE C1B C2B CHB . +6HE CHB C1B HHB . +6HE HHB CHB . END +6HE CHA C1A . ADD +6HE CHB C4A . ADD +6HE CHC C4B . ADD +6HE CHD C4C . ADD +6HE NA C1A . ADD +6HE NB C1B . ADD +6HE NC C1C . ADD +6HE ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6HE CHA C(C[5a]C[5a]N[5a])2(H) +6HE CHB C(C[5a]C[5a]N[5a])2(H) +6HE CHC C(C[5a]C[5a]N[5a])2(H) +6HE CHD C(C[5a]C[5a]N[5a])2(H) +6HE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +6HE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6HE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE CMA C(C[5a]C[5a]2)(H)3 +6HE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +6HE CBA C(CC[5a]HH)(COO)(H)2 +6HE CGA C(CCHH)(O)2 +6HE O1A O(CCO) +6HE O2A O(CCO) +6HE NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6HE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6HE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6HE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE CMB C(C[5a]C[5a]2)(H)3 +6HE CAB C(C[5a]C[5a]2)(CHH)(H) +6HE CBB C(CC[5a]H)(H)2 +6HE NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +6HE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +6HE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +6HE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE CMC C(C[5a]C[5a]2)(H)3 +6HE CAC C(C[5a]C[5a]2)(CHH)(H) +6HE CBC C(CC[5a]H)(H)2 +6HE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +6HE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +6HE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6HE CMD C(C[5a]C[5a]2)(H)3 +6HE CAD C(C[5a]C[5a]2)(H)3 +6HE HHA H(CC[5a]2) +6HE HHB H(CC[5a]2) +6HE HHC H(CC[5a]2) +6HE HHD H(CC[5a]2) +6HE HMA1 H(CC[5a]HH) +6HE HMA2 H(CC[5a]HH) +6HE HMA3 H(CC[5a]HH) +6HE HAA1 H(CC[5a]CH) +6HE HAA2 H(CC[5a]CH) +6HE HBA1 H(CCCH) +6HE HBA2 H(CCCH) +6HE HMB1 H(CC[5a]HH) +6HE HMB2 H(CC[5a]HH) +6HE HMB3 H(CC[5a]HH) +6HE HAB H(CC[5a]C) +6HE HBB1 H(CCH) +6HE HBB2 H(CCH) +6HE HMC1 H(CC[5a]HH) +6HE HMC2 H(CC[5a]HH) +6HE HMC3 H(CC[5a]HH) +6HE HAC H(CC[5a]C) +6HE HBC1 H(CCH) +6HE HBC2 H(CCH) +6HE HMD1 H(CC[5a]HH) +6HE HMD2 H(CC[5a]HH) +6HE HMD3 H(CC[5a]HH) +6HE HAD1 H(CC[5a]HH) +6HE HAD2 H(CC[5a]HH) +6HE HAD3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6HE ND FE single 1.945 0.020 1.945 0.020 -6HE NC FE single 1.945 0.020 1.945 0.020 -6HE FE NA single 1.945 0.020 1.945 0.020 -6HE NB FE single 1.945 0.020 1.945 0.020 -6HE CHA C4D double 1.483 0.020 1.483 0.020 -6HE CHA C1A single 1.483 0.020 1.483 0.020 -6HE HHA CHA single 1.082 0.013 0.975 0.010 -6HE CHB C4A single 1.483 0.020 1.483 0.020 -6HE CHB C1B double 1.483 0.020 1.483 0.020 -6HE HHB CHB single 1.082 0.013 0.975 0.010 -6HE CHC C1C single 1.483 0.020 1.483 0.020 -6HE CHC C4B double 1.483 0.020 1.483 0.020 -6HE HHC CHC single 1.082 0.013 0.975 0.010 -6HE CHD C1D double 1.483 0.020 1.483 0.020 -6HE CHD C4C single 1.483 0.020 1.483 0.020 -6HE HHD CHD single 1.082 0.013 0.975 0.010 -6HE NA C1A single 1.455 0.020 1.455 0.020 -6HE NA C4A single 1.455 0.020 1.455 0.020 -6HE C1A C2A double 1.490 0.020 1.490 0.020 -6HE C2A CAA single 1.510 0.020 1.510 0.020 -6HE C3A C2A single 1.490 0.020 1.490 0.020 -6HE C4A C3A double 1.490 0.020 1.490 0.020 -6HE CMA C3A single 1.506 0.020 1.506 0.020 -6HE HMA1 CMA single 1.089 0.010 0.989 0.005 -6HE HMA2 CMA single 1.089 0.010 0.989 0.005 -6HE HMA3 CMA single 1.089 0.010 0.989 0.005 -6HE CAA CBA single 1.524 0.020 1.524 0.020 -6HE HAA1 CAA single 1.089 0.010 0.989 0.005 -6HE HAA2 CAA single 1.089 0.010 0.989 0.005 -6HE CBA CGA single 1.510 0.020 1.510 0.020 -6HE HBA1 CBA single 1.089 0.010 0.989 0.005 -6HE HBA2 CBA single 1.089 0.010 0.989 0.005 -6HE CGA O2A deloc 1.250 0.020 1.250 0.020 -6HE O1A CGA deloc 1.250 0.020 1.250 0.020 -6HE C4B NB single 1.455 0.020 1.455 0.020 -6HE NB C1B single 1.455 0.020 1.455 0.020 -6HE C1B C2B single 1.490 0.020 1.490 0.020 -6HE C2B C3B double 1.490 0.020 1.490 0.020 -6HE CMB C2B single 1.506 0.020 1.506 0.020 -6HE C3B C4B single 1.490 0.020 1.490 0.020 -6HE CAB C3B single 1.483 0.020 1.483 0.020 -6HE HMB1 CMB single 1.089 0.010 0.989 0.005 -6HE HMB2 CMB single 1.089 0.010 0.989 0.005 -6HE HMB3 CMB single 1.089 0.010 0.989 0.005 -6HE CBB CAB double 1.320 0.020 1.320 0.020 -6HE HAB CAB single 1.082 0.013 0.975 0.010 -6HE HBB1 CBB single 1.082 0.013 0.975 0.010 -6HE HBB2 CBB single 1.082 0.013 0.975 0.010 -6HE C4C NC single 1.455 0.020 1.455 0.020 -6HE NC C1C single 1.455 0.020 1.455 0.020 -6HE C1C C2C double 1.490 0.020 1.490 0.020 -6HE C2C C3C single 1.490 0.020 1.490 0.020 -6HE CMC C2C single 1.506 0.020 1.506 0.020 -6HE CAC C3C single 1.483 0.020 1.483 0.020 -6HE C3C C4C double 1.490 0.020 1.490 0.020 -6HE HMC1 CMC single 1.089 0.010 0.989 0.005 -6HE HMC2 CMC single 1.089 0.010 0.989 0.005 -6HE HMC3 CMC single 1.089 0.010 0.989 0.005 -6HE CBC CAC double 1.320 0.020 1.320 0.020 -6HE HAC CAC single 1.082 0.013 0.975 0.010 -6HE HBC1 CBC single 1.082 0.013 0.975 0.010 -6HE HBC2 CBC single 1.082 0.013 0.975 0.010 -6HE ND C1D single 1.455 0.020 1.455 0.020 -6HE C4D ND single 1.455 0.020 1.455 0.020 -6HE C1D C2D single 1.490 0.020 1.490 0.020 -6HE CMD C2D single 1.506 0.020 1.506 0.020 -6HE C2D C3D double 1.490 0.020 1.490 0.020 -6HE CAD C3D single 1.506 0.020 1.506 0.020 -6HE C3D C4D single 1.490 0.020 1.490 0.020 -6HE HMD1 CMD single 1.089 0.010 0.989 0.005 -6HE HMD2 CMD single 1.089 0.010 0.989 0.005 -6HE HMD3 CMD single 1.089 0.010 0.989 0.005 -6HE HAD1 CAD single 1.089 0.010 0.989 0.005 -6HE HAD2 CAD single 1.089 0.010 0.989 0.005 -6HE HAD3 CAD single 1.089 0.010 0.989 0.005 +6HE FE ND SING n 2.04 0.09 2.04 0.09 +6HE FE NC SING n 2.04 0.09 2.04 0.09 +6HE FE NA SING n 2.04 0.09 2.04 0.09 +6HE FE NB SING n 2.03 0.09 2.03 0.09 +6HE CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +6HE CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +6HE CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +6HE CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +6HE CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +6HE CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +6HE CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +6HE CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +6HE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +6HE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +6HE C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +6HE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +6HE C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +6HE C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +6HE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +6HE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +6HE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +6HE CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +6HE CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +6HE NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +6HE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +6HE C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +6HE C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +6HE C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +6HE C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +6HE C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +6HE CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +6HE NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +6HE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +6HE C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +6HE C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +6HE C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +6HE C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +6HE C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +6HE CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +6HE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +6HE ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +6HE C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +6HE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +6HE C2D C3D DOUBLE y 1.380 0.0200 1.380 0.0200 +6HE C3D CAD SINGLE n 1.501 0.0106 1.501 0.0106 +6HE C3D C4D SINGLE y 1.361 0.0165 1.361 0.0165 +6HE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +6HE CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +6HE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +6HE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +6HE CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +6HE CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +6HE CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +6HE CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +6HE CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +6HE CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +6HE CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +6HE CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +6HE CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +6HE CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +6HE CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAD HAD1 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAD HAD2 SINGLE n 1.092 0.0100 0.971 0.0135 +6HE CAD HAD3 SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -263,141 +338,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6HE O2A CGA O1A 123.000 3.000 -6HE O2A CGA CBA 118.500 3.000 -6HE O1A CGA CBA 118.500 3.000 -6HE CGA CBA HBA1 109.470 3.000 -6HE CGA CBA HBA2 109.470 3.000 -6HE CGA CBA CAA 109.470 3.000 -6HE HBA1 CBA HBA2 107.900 3.000 -6HE HBA1 CBA CAA 109.470 3.000 -6HE HBA2 CBA CAA 109.470 3.000 -6HE CBA CAA HAA1 109.470 3.000 -6HE CBA CAA HAA2 109.470 3.000 -6HE CBA CAA C2A 109.470 3.000 -6HE HAA1 CAA HAA2 107.900 3.000 -6HE HAA1 CAA C2A 109.470 3.000 -6HE HAA2 CAA C2A 109.470 3.000 -6HE CAA C2A C1A 126.000 3.000 -6HE CAA C2A C3A 126.000 3.000 -6HE C1A C2A C3A 108.000 3.000 -6HE C2A C1A CHA 117.000 3.000 -6HE C2A C1A NA 108.000 3.000 -6HE CHA C1A NA 108.000 3.000 -6HE C2A C3A CMA 126.000 3.000 -6HE C2A C3A C4A 108.000 3.000 -6HE CMA C3A C4A 126.000 3.000 -6HE C3A CMA HMA3 109.470 3.000 -6HE C3A CMA HMA2 109.470 3.000 -6HE C3A CMA HMA1 109.470 3.000 -6HE HMA3 CMA HMA2 109.470 3.000 -6HE HMA3 CMA HMA1 109.470 3.000 -6HE HMA2 CMA HMA1 109.470 3.000 -6HE C3A C4A NA 108.000 3.000 -6HE C3A C4A CHB 117.000 3.000 -6HE NA C4A CHB 108.000 3.000 -6HE C4A NA FE 109.500 3.000 -6HE C4A NA C1A 109.500 3.000 -6HE FE NA C1A 109.500 3.000 -6HE NA FE ND 90.000 3.000 -6HE NA FE NC 90.000 3.000 -6HE NA FE NB 90.000 3.000 -6HE ND FE NC 90.000 3.000 -6HE ND FE NB 90.000 3.000 -6HE NC FE NB 90.000 3.000 -6HE FE ND C4D 109.500 3.000 -6HE FE ND C1D 109.500 3.000 -6HE C4D ND C1D 109.500 3.000 -6HE ND C4D C3D 108.000 3.000 -6HE ND C4D CHA 108.000 3.000 -6HE C3D C4D CHA 117.000 3.000 -6HE C4D C3D CAD 126.000 3.000 -6HE C4D C3D C2D 108.000 3.000 -6HE CAD C3D C2D 126.000 3.000 -6HE C3D CAD HAD3 109.470 3.000 -6HE C3D CAD HAD2 109.470 3.000 -6HE C3D CAD HAD1 109.470 3.000 -6HE HAD3 CAD HAD2 109.470 3.000 -6HE HAD3 CAD HAD1 109.470 3.000 -6HE HAD2 CAD HAD1 109.470 3.000 -6HE C3D C2D CMD 126.000 3.000 -6HE C3D C2D C1D 108.000 3.000 -6HE CMD C2D C1D 126.000 3.000 -6HE C2D CMD HMD3 109.470 3.000 -6HE C2D CMD HMD2 109.470 3.000 -6HE C2D CMD HMD1 109.470 3.000 -6HE HMD3 CMD HMD2 109.470 3.000 -6HE HMD3 CMD HMD1 109.470 3.000 -6HE HMD2 CMD HMD1 109.470 3.000 -6HE C2D C1D CHD 117.000 3.000 -6HE C2D C1D ND 108.000 3.000 -6HE CHD C1D ND 108.000 3.000 -6HE C1D CHD HHD 120.000 3.000 -6HE C1D CHD C4C 120.000 3.000 -6HE HHD CHD C4C 120.000 3.000 -6HE C4D CHA HHA 120.000 3.000 -6HE C4D CHA C1A 120.000 3.000 -6HE HHA CHA C1A 120.000 3.000 -6HE FE NC C4C 109.500 3.000 -6HE FE NC C1C 109.500 3.000 -6HE C4C NC C1C 109.500 3.000 -6HE NC C4C C3C 108.000 3.000 -6HE NC C4C CHD 108.000 3.000 -6HE C3C C4C CHD 117.000 3.000 -6HE C4C C3C CAC 117.000 3.000 -6HE C4C C3C C2C 108.000 3.000 -6HE CAC C3C C2C 117.000 3.000 -6HE C3C CAC HAC 120.000 3.000 -6HE C3C CAC CBC 120.000 3.000 -6HE HAC CAC CBC 120.000 3.000 -6HE CAC CBC HBC2 120.000 3.000 -6HE CAC CBC HBC1 120.000 3.000 -6HE HBC2 CBC HBC1 120.000 3.000 -6HE C3C C2C CMC 126.000 3.000 -6HE C3C C2C C1C 108.000 3.000 -6HE CMC C2C C1C 126.000 3.000 -6HE C2C CMC HMC3 109.470 3.000 -6HE C2C CMC HMC2 109.470 3.000 -6HE C2C CMC HMC1 109.470 3.000 -6HE HMC3 CMC HMC2 109.470 3.000 -6HE HMC3 CMC HMC1 109.470 3.000 -6HE HMC2 CMC HMC1 109.470 3.000 -6HE C2C C1C CHC 117.000 3.000 -6HE C2C C1C NC 108.000 3.000 -6HE CHC C1C NC 108.000 3.000 -6HE C1C CHC HHC 120.000 3.000 -6HE C1C CHC C4B 120.000 3.000 -6HE HHC CHC C4B 120.000 3.000 -6HE FE NB C4B 109.500 3.000 -6HE FE NB C1B 109.500 3.000 -6HE C4B NB C1B 109.500 3.000 -6HE NB C4B C3B 108.000 3.000 -6HE NB C4B CHC 108.000 3.000 -6HE C3B C4B CHC 117.000 3.000 -6HE C4B C3B CAB 117.000 3.000 -6HE C4B C3B C2B 108.000 3.000 -6HE CAB C3B C2B 117.000 3.000 -6HE C3B CAB HAB 120.000 3.000 -6HE C3B CAB CBB 120.000 3.000 -6HE HAB CAB CBB 120.000 3.000 -6HE CAB CBB HBB2 120.000 3.000 -6HE CAB CBB HBB1 120.000 3.000 -6HE HBB2 CBB HBB1 120.000 3.000 -6HE C3B C2B CMB 126.000 3.000 -6HE C3B C2B C1B 108.000 3.000 -6HE CMB C2B C1B 126.000 3.000 -6HE C2B CMB HMB3 109.470 3.000 -6HE C2B CMB HMB2 109.470 3.000 -6HE C2B CMB HMB1 109.470 3.000 -6HE HMB3 CMB HMB2 109.470 3.000 -6HE HMB3 CMB HMB1 109.470 3.000 -6HE HMB2 CMB HMB1 109.470 3.000 -6HE C2B C1B CHB 117.000 3.000 -6HE C2B C1B NB 108.000 3.000 -6HE CHB C1B NB 108.000 3.000 -6HE C1B CHB HHB 120.000 3.000 -6HE C1B CHB C4A 120.000 3.000 -6HE HHB CHB C4A 120.000 3.000 +6HE C4D CHA C1A 124.237 3.00 +6HE C4D CHA HHA 117.882 3.00 +6HE C1A CHA HHA 117.882 3.00 +6HE C4A CHB C1B 124.237 3.00 +6HE C4A CHB HHB 117.882 3.00 +6HE C1B CHB HHB 117.882 3.00 +6HE C1C CHC C4B 124.237 3.00 +6HE C1C CHC HHC 117.882 3.00 +6HE C4B CHC HHC 117.882 3.00 +6HE C1D CHD C4C 124.237 3.00 +6HE C1D CHD HHD 117.882 3.00 +6HE C4C CHD HHD 117.882 3.00 +6HE C1A NA C4A 105.249 3.00 +6HE CHA C1A NA 122.751 3.00 +6HE CHA C1A C2A 128.506 3.00 +6HE NA C1A C2A 108.743 1.50 +6HE C1A C2A CAA 125.377 3.00 +6HE C1A C2A C3A 108.632 3.00 +6HE CAA C2A C3A 125.990 1.50 +6HE C2A C3A C4A 108.632 3.00 +6HE C2A C3A CMA 124.744 3.00 +6HE C4A C3A CMA 126.624 1.50 +6HE CHB C4A NA 122.751 3.00 +6HE CHB C4A C3A 128.506 3.00 +6HE NA C4A C3A 108.743 1.50 +6HE C3A CMA HMA1 109.572 1.50 +6HE C3A CMA HMA2 109.572 1.50 +6HE C3A CMA HMA3 109.572 1.50 +6HE HMA1 CMA HMA2 109.322 1.87 +6HE HMA1 CMA HMA3 109.322 1.87 +6HE HMA2 CMA HMA3 109.322 1.87 +6HE C2A CAA CBA 113.932 3.00 +6HE C2A CAA HAA1 109.001 1.50 +6HE C2A CAA HAA2 109.001 1.50 +6HE CBA CAA HAA1 108.631 1.50 +6HE CBA CAA HAA2 108.631 1.50 +6HE HAA1 CAA HAA2 107.419 2.31 +6HE CAA CBA CGA 114.716 3.00 +6HE CAA CBA HBA1 108.790 1.50 +6HE CAA CBA HBA2 108.790 1.50 +6HE CGA CBA HBA1 108.586 1.50 +6HE CGA CBA HBA2 108.586 1.50 +6HE HBA1 CBA HBA2 107.505 1.50 +6HE CBA CGA O2A 117.968 3.00 +6HE CBA CGA O1A 117.968 3.00 +6HE O2A CGA O1A 124.063 1.82 +6HE C4B NB C1B 105.796 3.00 +6HE CHB C1B NB 122.477 3.00 +6HE CHB C1B C2B 128.232 3.00 +6HE NB C1B C2B 109.291 1.50 +6HE C1B C2B C3B 108.186 3.00 +6HE C1B C2B CMB 126.778 1.50 +6HE C3B C2B CMB 125.036 3.00 +6HE C2B C3B C4B 107.432 3.00 +6HE C2B C3B CAB 125.770 3.00 +6HE C4B C3B CAB 126.798 3.00 +6HE CHC C4B NB 121.757 3.00 +6HE CHC C4B C3B 128.949 3.00 +6HE NB C4B C3B 109.294 2.29 +6HE C2B CMB HMB1 109.572 1.50 +6HE C2B CMB HMB2 109.572 1.50 +6HE C2B CMB HMB3 109.572 1.50 +6HE HMB1 CMB HMB2 109.322 1.87 +6HE HMB1 CMB HMB3 109.322 1.87 +6HE HMB2 CMB HMB3 109.322 1.87 +6HE C3B CAB CBB 127.109 3.00 +6HE C3B CAB HAB 116.019 1.61 +6HE CBB CAB HAB 116.872 2.59 +6HE CAB CBB HBB1 119.970 1.50 +6HE CAB CBB HBB2 119.970 1.50 +6HE HBB1 CBB HBB2 120.061 1.50 +6HE C4C NC C1C 105.796 3.00 +6HE CHC C1C NC 122.477 3.00 +6HE CHC C1C C2C 128.232 3.00 +6HE NC C1C C2C 109.291 1.50 +6HE C1C C2C C3C 108.186 3.00 +6HE C1C C2C CMC 126.778 1.50 +6HE C3C C2C CMC 125.036 3.00 +6HE C2C C3C CAC 125.770 3.00 +6HE C2C C3C C4C 107.432 3.00 +6HE CAC C3C C4C 126.798 3.00 +6HE CHD C4C NC 121.757 3.00 +6HE CHD C4C C3C 128.949 3.00 +6HE NC C4C C3C 109.294 2.29 +6HE C2C CMC HMC1 109.572 1.50 +6HE C2C CMC HMC2 109.572 1.50 +6HE C2C CMC HMC3 109.572 1.50 +6HE HMC1 CMC HMC2 109.322 1.87 +6HE HMC1 CMC HMC3 109.322 1.87 +6HE HMC2 CMC HMC3 109.322 1.87 +6HE C3C CAC CBC 127.109 3.00 +6HE C3C CAC HAC 116.019 1.61 +6HE CBC CAC HAC 116.872 2.59 +6HE CAC CBC HBC1 119.970 1.50 +6HE CAC CBC HBC2 119.970 1.50 +6HE HBC1 CBC HBC2 120.061 1.50 +6HE C1D ND C4D 105.249 3.00 +6HE CHD C1D ND 122.751 3.00 +6HE CHD C1D C2D 128.506 3.00 +6HE ND C1D C2D 108.743 1.50 +6HE C1D C2D CMD 126.795 1.50 +6HE C1D C2D C3D 108.632 3.00 +6HE CMD C2D C3D 124.573 2.35 +6HE C2D C3D CAD 124.573 2.35 +6HE C2D C3D C4D 108.632 3.00 +6HE CAD C3D C4D 126.795 1.50 +6HE CHA C4D ND 122.751 3.00 +6HE CHA C4D C3D 128.506 3.00 +6HE ND C4D C3D 108.743 1.50 +6HE C2D CMD HMD1 109.572 1.50 +6HE C2D CMD HMD2 109.572 1.50 +6HE C2D CMD HMD3 109.572 1.50 +6HE HMD1 CMD HMD2 109.322 1.87 +6HE HMD1 CMD HMD3 109.322 1.87 +6HE HMD2 CMD HMD3 109.322 1.87 +6HE C3D CAD HAD1 109.572 1.50 +6HE C3D CAD HAD2 109.572 1.50 +6HE C3D CAD HAD3 109.572 1.50 +6HE HAD1 CAD HAD2 109.322 1.87 +6HE HAD1 CAD HAD3 109.322 1.87 +6HE HAD2 CAD HAD3 109.322 1.87 +6HE NA FE NB 89.772 6.92 +6HE NA FE NC 172.479 12.514 +6HE NA FE ND 89.772 6.92 +6HE NB FE NC 89.772 6.92 +6HE NB FE ND 172.479 12.514 +6HE NC FE ND 89.772 6.92 loop_ _chem_comp_tor.comp_id @@ -409,144 +476,188 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6HE var_1 O2A CGA CBA CAA -0.024 20.000 3 -6HE var_2 CGA CBA CAA C2A -179.966 20.000 3 -6HE var_3 CBA CAA C2A C3A -89.931 20.000 2 -6HE CONST_1 CAA C2A C1A CHA 0.000 0.000 0 -6HE CONST_2 CAA C2A C3A C4A 180.000 0.000 0 -6HE var_4 C2A C3A CMA HMA1 90.075 20.000 1 -6HE CONST_3 C2A C3A C4A NA 0.000 0.000 0 -6HE CONST_4 C3A C4A NA FE 0.000 0.000 0 -6HE CONST_5 C4A NA C1A C2A 36.037 0.000 0 -6HE var_5 C4A NA FE NB 6.703 20.000 1 -6HE var_6 NA FE ND C4D -8.445 20.000 1 -6HE CONST_6 FE ND C1D C2D 0.000 0.000 0 -6HE var_7 FE ND C4D CHA 15.353 20.000 1 -6HE CONST_7 ND C4D C3D C2D 0.000 0.000 0 -6HE var_8 C4D C3D CAD HAD1 179.958 20.000 1 -6HE CONST_8 C4D C3D C2D C1D 0.000 0.000 0 -6HE var_9 C3D C2D CMD HMD1 -90.039 20.000 1 -6HE CONST_9 C3D C2D C1D CHD 180.000 0.000 0 -6HE var_10 C2D C1D CHD C4C 178.782 20.000 1 -6HE var_11 C1D CHD C4C NC 10.094 20.000 1 -6HE var_12 ND C4D CHA C1A -6.316 20.000 1 -6HE var_13 C4D CHA C1A C2A 172.305 20.000 1 -6HE var_14 NA FE NC C4C -101.886 20.000 1 -6HE CONST_10 FE NC C1C C2C 0.000 0.000 0 -6HE CONST_11 FE NC C4C C3C 0.000 0.000 0 -6HE CONST_12 NC C4C C3C C2C 0.000 0.000 0 -6HE var_15 C4C C3C CAC CBC 129.986 20.000 1 -6HE CONST_13 C3C CAC CBC HBC1 0.022 0.000 0 -6HE CONST_14 C4C C3C C2C C1C 0.000 0.000 0 -6HE var_16 C3C C2C CMC HMC1 -89.992 20.000 1 -6HE CONST_15 C3C C2C C1C CHC 180.000 0.000 0 -6HE var_17 C2C C1C CHC C4B 171.271 20.000 1 -6HE var_18 C1C CHC C4B NB -6.115 20.000 1 -6HE var_19 NA FE NB C4B -140.411 20.000 1 -6HE CONST_16 FE NB C1B C2B 0.000 0.000 0 -6HE CONST_17 FE NB C4B C3B 0.000 0.000 0 -6HE CONST_18 NB C4B C3B C2B 0.000 0.000 0 -6HE var_20 C4B C3B CAB CBB -0.093 20.000 1 -6HE CONST_19 C3B CAB CBB HBB1 -179.988 0.000 0 -6HE CONST_20 C4B C3B C2B C1B 0.000 0.000 0 -6HE var_21 C3B C2B CMB HMB1 -90.041 20.000 1 -6HE CONST_21 C3B C2B C1B CHB 180.000 0.000 0 -6HE var_22 C2B C1B CHB C4A -179.709 20.000 1 -6HE var_23 C1B CHB C4A C3A -172.573 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -6HE chir_01 NA FE C1A C4A negativ -6HE chir_02 NB FE C1B C4B positiv -6HE chir_03 NC FE C1C C4C negativ -6HE chir_04 ND FE C1D C4D positiv +6HE sp2_sp2_57 C3D C4D CHA C1A 180.000 5.0 2 +6HE sp2_sp2_60 ND C4D CHA HHA 180.000 5.0 2 +6HE sp2_sp2_61 C2A C1A CHA C4D 180.000 5.0 2 +6HE sp2_sp2_64 NA C1A CHA HHA 180.000 5.0 2 +6HE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +6HE sp2_sp3_14 O2A CGA CBA CAA 120.000 20.0 6 +6HE const_91 C2B C1B NB C4B 0.000 0.0 1 +6HE const_15 C3B C4B NB C1B 0.000 0.0 1 +6HE const_25 NB C1B C2B C3B 0.000 0.0 1 +6HE const_28 CHB C1B C2B CMB 0.000 0.0 1 +6HE const_21 C1B C2B C3B C4B 0.000 0.0 1 +6HE const_24 CMB C2B C3B CAB 0.000 0.0 1 +6HE sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +6HE const_17 C2B C3B C4B NB 0.000 0.0 1 +6HE const_20 CAB C3B C4B CHC 0.000 0.0 1 +6HE sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +6HE sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +6HE sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +6HE sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +6HE sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +6HE sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +6HE sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +6HE sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +6HE const_101 C2C C1C NC C4C 0.000 0.0 1 +6HE const_29 C3C C4C NC C1C 0.000 0.0 1 +6HE const_39 NC C1C C2C C3C 0.000 0.0 1 +6HE const_42 CHC C1C C2C CMC 0.000 0.0 1 +6HE const_35 C1C C2C C3C C4C 0.000 0.0 1 +6HE const_38 CMC C2C C3C CAC 0.000 0.0 1 +6HE sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +6HE const_31 C2C C3C C4C NC 0.000 0.0 1 +6HE const_34 CAC C3C C4C CHD 0.000 0.0 1 +6HE sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +6HE sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +6HE sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +6HE sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +6HE sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 +6HE sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 +6HE sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 +6HE sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 +6HE const_43 C2D C1D ND C4D 0.000 0.0 1 +6HE const_111 C3D C4D ND C1D 0.000 0.0 1 +6HE const_45 ND C1D C2D C3D 0.000 0.0 1 +6HE const_48 CHD C1D C2D CMD 0.000 0.0 1 +6HE const_49 C1D C2D C3D C4D 0.000 0.0 1 +6HE const_52 CMD C2D C3D CAD 0.000 0.0 1 +6HE sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +6HE const_53 C2D C3D C4D ND 0.000 0.0 1 +6HE const_56 CAD C3D C4D CHA 0.000 0.0 1 +6HE sp2_sp3_37 C2D C3D CAD HAD1 150.000 20.0 6 +6HE sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 +6HE sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 +6HE sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +6HE sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 +6HE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +6HE const_89 C3A C4A NA C1A 0.000 0.0 1 +6HE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +6HE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +6HE sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +6HE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +6HE const_10 CAA C2A C3A CMA 0.000 0.0 1 +6HE const_11 C2A C3A C4A NA 0.000 0.0 1 +6HE const_14 CMA C3A C4A CHB 0.000 0.0 1 +6HE sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6HE plan-1 CHA 0.020 -6HE plan-1 C1A 0.020 -6HE plan-1 C4D 0.020 -6HE plan-1 HHA 0.020 -6HE plan-2 CHB 0.020 -6HE plan-2 C4A 0.020 -6HE plan-2 C1B 0.020 -6HE plan-2 HHB 0.020 -6HE plan-3 CHC 0.020 -6HE plan-3 C4B 0.020 -6HE plan-3 C1C 0.020 -6HE plan-3 HHC 0.020 -6HE plan-4 CHD 0.020 -6HE plan-4 C4C 0.020 -6HE plan-4 C1D 0.020 -6HE plan-4 HHD 0.020 -6HE plan-5 C1A 0.020 -6HE plan-5 CHA 0.020 -6HE plan-5 NA 0.020 -6HE plan-5 C2A 0.020 -6HE plan-5 C3A 0.020 -6HE plan-5 C4A 0.020 -6HE plan-5 CAA 0.020 -6HE plan-5 CMA 0.020 -6HE plan-5 CHB 0.020 -6HE plan-5 HHA 0.020 -6HE plan-5 HHB 0.020 -6HE plan-6 CGA 0.020 -6HE plan-6 CBA 0.020 -6HE plan-6 O1A 0.020 -6HE plan-6 O2A 0.020 -6HE plan-7 C1B 0.020 -6HE plan-7 CHB 0.020 -6HE plan-7 NB 0.020 -6HE plan-7 C2B 0.020 -6HE plan-7 C3B 0.020 -6HE plan-7 C4B 0.020 -6HE plan-7 CMB 0.020 -6HE plan-7 CAB 0.020 -6HE plan-7 CHC 0.020 -6HE plan-7 HHB 0.020 -6HE plan-7 HAB 0.020 -6HE plan-7 HHC 0.020 -6HE plan-8 CAB 0.020 -6HE plan-8 C3B 0.020 -6HE plan-8 CBB 0.020 -6HE plan-8 HAB 0.020 -6HE plan-8 HBB1 0.020 -6HE plan-8 HBB2 0.020 -6HE plan-9 C1C 0.020 -6HE plan-9 CHC 0.020 -6HE plan-9 NC 0.020 -6HE plan-9 C2C 0.020 -6HE plan-9 C3C 0.020 -6HE plan-9 C4C 0.020 -6HE plan-9 CMC 0.020 -6HE plan-9 CAC 0.020 -6HE plan-9 CHD 0.020 -6HE plan-9 HHC 0.020 -6HE plan-9 HAC 0.020 -6HE plan-9 HHD 0.020 -6HE plan-10 CAC 0.020 -6HE plan-10 C3C 0.020 -6HE plan-10 CBC 0.020 -6HE plan-10 HAC 0.020 -6HE plan-10 HBC1 0.020 -6HE plan-10 HBC2 0.020 -6HE plan-11 C1D 0.020 -6HE plan-11 CHD 0.020 -6HE plan-11 ND 0.020 -6HE plan-11 C2D 0.020 -6HE plan-11 C3D 0.020 -6HE plan-11 C4D 0.020 -6HE plan-11 CMD 0.020 -6HE plan-11 CAD 0.020 -6HE plan-11 CHA 0.020 -6HE plan-11 HHD 0.020 -6HE plan-11 HHA 0.020 +6HE plan-1 C1B 0.020 +6HE plan-1 C2B 0.020 +6HE plan-1 C3B 0.020 +6HE plan-1 C4B 0.020 +6HE plan-1 CAB 0.020 +6HE plan-1 CHB 0.020 +6HE plan-1 CHC 0.020 +6HE plan-1 CMB 0.020 +6HE plan-1 NB 0.020 +6HE plan-2 C1C 0.020 +6HE plan-2 C2C 0.020 +6HE plan-2 C3C 0.020 +6HE plan-2 C4C 0.020 +6HE plan-2 CAC 0.020 +6HE plan-2 CHC 0.020 +6HE plan-2 CHD 0.020 +6HE plan-2 CMC 0.020 +6HE plan-2 NC 0.020 +6HE plan-3 C1D 0.020 +6HE plan-3 C2D 0.020 +6HE plan-3 C3D 0.020 +6HE plan-3 C4D 0.020 +6HE plan-3 CAD 0.020 +6HE plan-3 CHA 0.020 +6HE plan-3 CHD 0.020 +6HE plan-3 CMD 0.020 +6HE plan-3 ND 0.020 +6HE plan-4 C1A 0.020 +6HE plan-4 C2A 0.020 +6HE plan-4 C3A 0.020 +6HE plan-4 C4A 0.020 +6HE plan-4 CAA 0.020 +6HE plan-4 CHA 0.020 +6HE plan-4 CHB 0.020 +6HE plan-4 CMA 0.020 +6HE plan-4 NA 0.020 +6HE plan-5 C1A 0.020 +6HE plan-5 C4D 0.020 +6HE plan-5 CHA 0.020 +6HE plan-5 HHA 0.020 +6HE plan-6 C1B 0.020 +6HE plan-6 C4A 0.020 +6HE plan-6 CHB 0.020 +6HE plan-6 HHB 0.020 +6HE plan-7 C1C 0.020 +6HE plan-7 C4B 0.020 +6HE plan-7 CHC 0.020 +6HE plan-7 HHC 0.020 +6HE plan-8 C1D 0.020 +6HE plan-8 C4C 0.020 +6HE plan-8 CHD 0.020 +6HE plan-8 HHD 0.020 +6HE plan-9 CBA 0.020 +6HE plan-9 CGA 0.020 +6HE plan-9 O1A 0.020 +6HE plan-9 O2A 0.020 +6HE plan-10 C3B 0.020 +6HE plan-10 CAB 0.020 +6HE plan-10 CBB 0.020 +6HE plan-10 HAB 0.020 +6HE plan-11 CAB 0.020 +6HE plan-11 CBB 0.020 +6HE plan-11 HBB1 0.020 +6HE plan-11 HBB2 0.020 +6HE plan-12 C3C 0.020 +6HE plan-12 CAC 0.020 +6HE plan-12 CBC 0.020 +6HE plan-12 HAC 0.020 +6HE plan-13 CAC 0.020 +6HE plan-13 CBC 0.020 +6HE plan-13 HBC1 0.020 +6HE plan-13 HBC2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6HE ring-1 NB YES +6HE ring-1 C1B YES +6HE ring-1 C2B YES +6HE ring-1 C3B YES +6HE ring-1 C4B YES +6HE ring-2 NC YES +6HE ring-2 C1C YES +6HE ring-2 C2C YES +6HE ring-2 C3C YES +6HE ring-2 C4C YES +6HE ring-3 ND YES +6HE ring-3 C1D YES +6HE ring-3 C2D YES +6HE ring-3 C3D YES +6HE ring-3 C4D YES +6HE ring-4 NA YES +6HE ring-4 C1A YES +6HE ring-4 C2A YES +6HE ring-4 C3A YES +6HE ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6HE acedrg 289 "dictionary generator" +6HE acedrg_database 12 "data source" +6HE rdkit 2019.09.1 "Chemoinformatics tool" +6HE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +6HE servalcat 0.4.62 'optimization tool' diff --git a/6/6KI.cif b/6/6KI.cif new file mode 100644 index 0000000000..97ff847661 --- /dev/null +++ b/6/6KI.cif @@ -0,0 +1,650 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6KI 6KI Co-octaethylporphyrin NON-POLYMER 84 40 . + +data_comp_6KI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6KI CO CO CO CO 2.00 26.497 -11.115 10.970 +6KI C10 C10 C CR5 0 28.333 -13.145 14.130 +6KI C11 C11 C CR5 0 27.086 -13.699 14.203 +6KI C13 C13 C CR5 0 28.314 -12.236 13.089 +6KI C14 C14 C C1 0 24.985 -13.362 12.884 +6KI C15 C15 C CR5 0 30.248 -10.185 9.372 +6KI C18 C18 C CR5 0 28.872 -10.299 9.311 +6KI C19 C19 C C1 0 28.017 -9.952 8.260 +6KI C1 C1 C CR5 0 24.663 -8.717 8.077 +6KI C2 C2 C CR5 0 25.915 -8.804 7.534 +6KI C3 C3 C CR5 0 26.667 -9.607 8.370 +6KI N1 N1 N NRD5 0 25.908 -9.993 9.429 +6KI C4 C4 C CR5 0 24.679 -9.444 9.252 +6KI C5 C5 C CR5 0 22.747 -12.387 12.318 +6KI C6 C6 C CR5 0 22.361 -11.333 11.537 +6KI C7 C7 C CR5 0 23.511 -10.766 11.021 +6KI N2 N2 N NRD5 -1 24.592 -11.472 11.440 +6KI C8 C8 C CR5 0 24.125 -12.471 12.233 +6KI C9 C9 C C1 0 23.624 -9.688 10.138 +6KI C12 C12 C CR5 0 26.333 -13.143 13.186 +6KI N3 N3 N NRD5 0 27.087 -12.239 12.507 +6KI C16 C16 C CR5 0 30.632 -10.601 10.616 +6KI C17 C17 C CR5 0 29.482 -10.934 11.307 +6KI N4 N4 N NRD5 -1 28.403 -10.755 10.502 +6KI C20 C20 C C1 0 29.366 -11.454 12.600 +6KI C21 C21 C CH2 0 21.858 -13.303 13.120 +6KI C22 C22 C CH3 0 21.670 -12.830 14.555 +6KI C23 C23 C CH2 0 26.610 -14.729 15.196 +6KI C24 C24 C CH3 0 25.987 -14.102 16.435 +6KI C25 C25 C CH2 0 29.513 -13.453 15.017 +6KI C26 C26 C CH3 0 30.389 -14.566 14.460 +6KI C27 C27 C CH2 0 32.040 -10.680 11.149 +6KI C28 C28 C CH3 0 32.681 -12.040 10.911 +6KI C29 C29 C CH2 0 31.146 -9.696 8.264 +6KI C30 C30 C CH3 0 31.343 -8.187 8.292 +6KI C31 C31 C CH2 0 26.396 -8.155 6.261 +6KI C32 C32 C CH3 0 27.007 -6.781 6.499 +6KI C33 C33 C CH2 0 23.483 -7.968 7.514 +6KI C34 C34 C CH3 0 22.619 -8.833 6.607 +6KI C35 C35 C CH2 0 20.957 -10.840 11.291 +6KI C36 C36 C CH3 0 20.529 -9.768 12.284 +6KI H1 H1 H H 0 24.584 -14.124 13.276 +6KI H2 H2 H H 0 28.423 -9.804 7.418 +6KI H3 H3 H H 0 22.854 -9.146 10.037 +6KI H4 H4 H H 0 30.130 -11.383 13.153 +6KI H5 H5 H H 0 22.249 -14.207 13.133 +6KI H6 H6 H H 0 20.977 -13.373 12.689 +6KI H7 H7 H H 0 21.092 -13.455 15.031 +6KI H8 H8 H H 0 21.260 -11.946 14.557 +6KI H9 H9 H H 0 22.536 -12.786 15.001 +6KI H10 H10 H H 0 27.365 -15.297 15.471 +6KI H11 H11 H H 0 25.944 -15.314 14.766 +6KI H12 H12 H H 0 25.698 -14.805 17.046 +6KI H13 H13 H H 0 25.218 -13.562 16.176 +6KI H14 H14 H H 0 26.644 -13.537 16.881 +6KI H15 H15 H H 0 29.195 -13.714 15.911 +6KI H16 H16 H H 0 30.060 -12.642 15.126 +6KI H17 H17 H H 0 31.135 -14.729 15.066 +6KI H18 H18 H H 0 30.732 -14.305 13.586 +6KI H19 H19 H H 0 29.862 -15.382 14.370 +6KI H20 H20 H H 0 32.034 -10.496 12.116 +6KI H21 H21 H H 0 32.594 -9.987 10.722 +6KI H22 H22 H H 0 33.587 -12.042 11.271 +6KI H23 H23 H H 0 32.712 -12.223 9.954 +6KI H24 H24 H H 0 32.155 -12.731 11.355 +6KI H25 H25 H H 0 32.025 -10.134 8.334 +6KI H26 H26 H H 0 30.761 -9.951 7.395 +6KI H27 H27 H H 0 31.929 -7.921 7.560 +6KI H28 H28 H H 0 31.747 -7.927 9.141 +6KI H29 H29 H H 0 30.481 -7.744 8.195 +6KI H30 H30 H H 0 27.069 -8.733 5.834 +6KI H31 H31 H H 0 25.644 -8.066 5.631 +6KI H32 H32 H H 0 27.300 -6.403 5.649 +6KI H33 H33 H H 0 27.772 -6.864 7.098 +6KI H34 H34 H H 0 26.341 -6.194 6.902 +6KI H35 H35 H H 0 22.928 -7.629 8.253 +6KI H36 H36 H H 0 23.799 -7.187 7.004 +6KI H37 H37 H H 0 21.872 -8.306 6.268 +6KI H38 H38 H H 0 22.277 -9.594 7.111 +6KI H39 H39 H H 0 23.154 -9.155 5.858 +6KI H40 H40 H H 0 20.327 -11.594 11.342 +6KI H41 H41 H H 0 20.897 -10.470 10.380 +6KI H42 H42 H H 0 19.620 -9.480 12.080 +6KI H43 H43 H H 0 21.133 -9.005 12.221 +6KI H44 H44 H H 0 20.558 -10.130 13.188 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6KI C10 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C11 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI C14 C(C[5a]C[5a]N[5a])2(H) +6KI C15 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C18 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI C19 C(C[5a]C[5a]N[5a])2(H) +6KI C1 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C3 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +6KI C4 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI C5 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C6 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +6KI C8 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI C9 C(C[5a]C[5a]N[5a])2(H) +6KI C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +6KI C16 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +6KI C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +6KI N4 N[5a](C[5a]C[5a]C)2{2|C<4>} +6KI C20 C(C[5a]C[5a]N[5a])2(H) +6KI C21 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C22 C(CC[5a]HH)(H)3 +6KI C23 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C24 C(CC[5a]HH)(H)3 +6KI C25 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C26 C(CC[5a]HH)(H)3 +6KI C27 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C28 C(CC[5a]HH)(H)3 +6KI C29 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C30 C(CC[5a]HH)(H)3 +6KI C31 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C32 C(CC[5a]HH)(H)3 +6KI C33 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C34 C(CC[5a]HH)(H)3 +6KI C35 C(C[5a]C[5a]2)(CH3)(H)2 +6KI C36 C(CC[5a]HH)(H)3 +6KI H1 H(CC[5a]2) +6KI H2 H(CC[5a]2) +6KI H3 H(CC[5a]2) +6KI H4 H(CC[5a]2) +6KI H5 H(CC[5a]CH) +6KI H6 H(CC[5a]CH) +6KI H7 H(CCHH) +6KI H8 H(CCHH) +6KI H9 H(CCHH) +6KI H10 H(CC[5a]CH) +6KI H11 H(CC[5a]CH) +6KI H12 H(CCHH) +6KI H13 H(CCHH) +6KI H14 H(CCHH) +6KI H15 H(CC[5a]CH) +6KI H16 H(CC[5a]CH) +6KI H17 H(CCHH) +6KI H18 H(CCHH) +6KI H19 H(CCHH) +6KI H20 H(CC[5a]CH) +6KI H21 H(CC[5a]CH) +6KI H22 H(CCHH) +6KI H23 H(CCHH) +6KI H24 H(CCHH) +6KI H25 H(CC[5a]CH) +6KI H26 H(CC[5a]CH) +6KI H27 H(CCHH) +6KI H28 H(CCHH) +6KI H29 H(CCHH) +6KI H30 H(CC[5a]CH) +6KI H31 H(CC[5a]CH) +6KI H32 H(CCHH) +6KI H33 H(CCHH) +6KI H34 H(CCHH) +6KI H35 H(CC[5a]CH) +6KI H36 H(CC[5a]CH) +6KI H37 H(CCHH) +6KI H38 H(CCHH) +6KI H39 H(CCHH) +6KI H40 H(CC[5a]CH) +6KI H41 H(CC[5a]CH) +6KI H42 H(CCHH) +6KI H43 H(CCHH) +6KI H44 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6KI N1 CO SING n 1.95 0.03 1.95 0.03 +6KI N4 CO SING n 1.95 0.03 1.95 0.03 +6KI CO N2 SING n 1.95 0.03 1.95 0.03 +6KI CO N3 SING n 1.95 0.03 1.95 0.03 +6KI C33 C34 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C31 C32 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C2 C31 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C1 C2 DOUBLE y 1.364 0.0112 1.364 0.0112 +6KI C2 C3 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C1 C33 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C1 C4 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C29 C30 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C15 C29 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C19 C3 DOUBLE n 1.393 0.0200 1.393 0.0200 +6KI C18 C19 SINGLE n 1.393 0.0200 1.393 0.0200 +6KI C3 N1 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI N1 C4 DOUBLE y 1.350 0.0200 1.350 0.0200 +6KI C4 C9 SINGLE n 1.393 0.0200 1.393 0.0200 +6KI C15 C18 DOUBLE y 1.374 0.0147 1.374 0.0147 +6KI C18 N4 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C15 C16 SINGLE y 1.364 0.0112 1.364 0.0112 +6KI C7 C9 DOUBLE n 1.393 0.0200 1.393 0.0200 +6KI C17 N4 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C16 C27 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C16 C17 DOUBLE y 1.374 0.0147 1.374 0.0147 +6KI C7 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C6 C7 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C27 C28 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C6 C35 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C35 C36 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C17 C20 SINGLE n 1.393 0.0200 1.393 0.0200 +6KI N2 C8 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C5 C6 DOUBLE y 1.364 0.0112 1.364 0.0112 +6KI C5 C8 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C14 C8 DOUBLE n 1.393 0.0200 1.393 0.0200 +6KI C5 C21 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C13 C20 DOUBLE n 1.393 0.0200 1.393 0.0200 +6KI C13 N3 SINGLE y 1.350 0.0200 1.350 0.0200 +6KI C12 N3 DOUBLE y 1.350 0.0200 1.350 0.0200 +6KI C10 C13 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C14 C12 SINGLE n 1.393 0.0200 1.393 0.0200 +6KI C21 C22 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C11 C12 SINGLE y 1.374 0.0147 1.374 0.0147 +6KI C10 C11 DOUBLE y 1.364 0.0112 1.364 0.0112 +6KI C10 C25 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C25 C26 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C11 C23 SINGLE n 1.502 0.0103 1.502 0.0103 +6KI C23 C24 SINGLE n 1.522 0.0170 1.522 0.0170 +6KI C14 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +6KI C19 H2 SINGLE n 1.085 0.0150 0.948 0.0107 +6KI C9 H3 SINGLE n 1.085 0.0150 0.948 0.0107 +6KI C20 H4 SINGLE n 1.085 0.0150 0.948 0.0107 +6KI C21 H5 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C21 H6 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C22 H7 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C22 H8 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C22 H9 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C23 H10 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C23 H11 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C24 H12 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C24 H13 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C24 H14 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C25 H15 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C25 H16 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C26 H17 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C26 H18 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C26 H19 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C27 H20 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C27 H21 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C28 H22 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C28 H23 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C28 H24 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C29 H25 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C29 H26 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C30 H27 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C30 H28 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C30 H29 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C31 H30 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C31 H31 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C32 H32 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C32 H33 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C32 H34 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C33 H35 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C33 H36 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C34 H37 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C34 H38 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C34 H39 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C35 H40 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C35 H41 SINGLE n 1.092 0.0100 0.985 0.0107 +6KI C36 H42 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C36 H43 SINGLE n 1.092 0.0100 0.975 0.0134 +6KI C36 H44 SINGLE n 1.092 0.0100 0.975 0.0134 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6KI C13 C10 C11 108.632 3.00 +6KI C13 C10 C25 125.898 3.00 +6KI C11 C10 C25 125.469 3.00 +6KI C12 C11 C10 108.632 3.00 +6KI C12 C11 C23 125.898 3.00 +6KI C10 C11 C23 125.469 3.00 +6KI C20 C13 N3 122.751 3.00 +6KI C20 C13 C10 128.506 3.00 +6KI N3 C13 C10 108.743 1.50 +6KI C8 C14 C12 124.237 3.00 +6KI C8 C14 H1 117.882 3.00 +6KI C12 C14 H1 117.882 3.00 +6KI C29 C15 C18 125.898 3.00 +6KI C29 C15 C16 125.469 3.00 +6KI C18 C15 C16 108.632 3.00 +6KI C19 C18 C15 128.506 3.00 +6KI C19 C18 N4 122.751 3.00 +6KI C15 C18 N4 108.743 1.50 +6KI C3 C19 C18 124.237 3.00 +6KI C3 C19 H2 117.882 3.00 +6KI C18 C19 H2 117.882 3.00 +6KI C2 C1 C33 125.469 3.00 +6KI C2 C1 C4 108.632 3.00 +6KI C33 C1 C4 125.898 3.00 +6KI C31 C2 C1 125.469 3.00 +6KI C31 C2 C3 125.898 3.00 +6KI C1 C2 C3 108.632 3.00 +6KI C2 C3 C19 128.506 3.00 +6KI C2 C3 N1 108.743 1.50 +6KI C19 C3 N1 122.751 3.00 +6KI C3 N1 C4 105.249 3.00 +6KI C1 C4 N1 108.743 1.50 +6KI C1 C4 C9 128.506 3.00 +6KI N1 C4 C9 122.751 3.00 +6KI C6 C5 C8 108.632 3.00 +6KI C6 C5 C21 125.469 3.00 +6KI C8 C5 C21 125.898 3.00 +6KI C7 C6 C35 125.898 3.00 +6KI C7 C6 C5 108.632 3.00 +6KI C35 C6 C5 125.469 3.00 +6KI C9 C7 N2 122.751 3.00 +6KI C9 C7 C6 128.506 3.00 +6KI N2 C7 C6 108.743 1.50 +6KI C7 N2 C8 105.249 3.00 +6KI N2 C8 C5 108.743 1.50 +6KI N2 C8 C14 122.751 3.00 +6KI C5 C8 C14 128.506 3.00 +6KI C4 C9 C7 124.237 3.00 +6KI C4 C9 H3 117.882 3.00 +6KI C7 C9 H3 117.882 3.00 +6KI N3 C12 C14 122.751 3.00 +6KI N3 C12 C11 108.743 1.50 +6KI C14 C12 C11 128.506 3.00 +6KI C13 N3 C12 105.249 3.00 +6KI C15 C16 C27 125.469 3.00 +6KI C15 C16 C17 108.632 3.00 +6KI C27 C16 C17 125.898 3.00 +6KI N4 C17 C16 108.743 1.50 +6KI N4 C17 C20 122.751 3.00 +6KI C16 C17 C20 128.506 3.00 +6KI C18 N4 C17 105.249 3.00 +6KI C17 C20 C13 124.237 3.00 +6KI C17 C20 H4 117.882 3.00 +6KI C13 C20 H4 117.882 3.00 +6KI C5 C21 C22 112.705 1.50 +6KI C5 C21 H5 109.068 1.50 +6KI C5 C21 H6 109.068 1.50 +6KI C22 C21 H5 108.996 1.50 +6KI C22 C21 H6 108.996 1.50 +6KI H5 C21 H6 107.849 1.50 +6KI C21 C22 H7 109.532 1.50 +6KI C21 C22 H8 109.532 1.50 +6KI C21 C22 H9 109.532 1.50 +6KI H7 C22 H8 109.323 2.47 +6KI H7 C22 H9 109.323 2.47 +6KI H8 C22 H9 109.323 2.47 +6KI C11 C23 C24 112.705 1.50 +6KI C11 C23 H10 109.068 1.50 +6KI C11 C23 H11 109.068 1.50 +6KI C24 C23 H10 108.996 1.50 +6KI C24 C23 H11 108.996 1.50 +6KI H10 C23 H11 107.849 1.50 +6KI C23 C24 H12 109.532 1.50 +6KI C23 C24 H13 109.532 1.50 +6KI C23 C24 H14 109.532 1.50 +6KI H12 C24 H13 109.323 2.47 +6KI H12 C24 H14 109.323 2.47 +6KI H13 C24 H14 109.323 2.47 +6KI C10 C25 C26 112.705 1.50 +6KI C10 C25 H15 109.068 1.50 +6KI C10 C25 H16 109.068 1.50 +6KI C26 C25 H15 108.996 1.50 +6KI C26 C25 H16 108.996 1.50 +6KI H15 C25 H16 107.849 1.50 +6KI C25 C26 H17 109.532 1.50 +6KI C25 C26 H18 109.532 1.50 +6KI C25 C26 H19 109.532 1.50 +6KI H17 C26 H18 109.323 2.47 +6KI H17 C26 H19 109.323 2.47 +6KI H18 C26 H19 109.323 2.47 +6KI C16 C27 C28 112.705 1.50 +6KI C16 C27 H20 109.068 1.50 +6KI C16 C27 H21 109.068 1.50 +6KI C28 C27 H20 108.996 1.50 +6KI C28 C27 H21 108.996 1.50 +6KI H20 C27 H21 107.849 1.50 +6KI C27 C28 H22 109.532 1.50 +6KI C27 C28 H23 109.532 1.50 +6KI C27 C28 H24 109.532 1.50 +6KI H22 C28 H23 109.323 2.47 +6KI H22 C28 H24 109.323 2.47 +6KI H23 C28 H24 109.323 2.47 +6KI C30 C29 C15 112.705 1.50 +6KI C30 C29 H25 108.996 1.50 +6KI C30 C29 H26 108.996 1.50 +6KI C15 C29 H25 109.068 1.50 +6KI C15 C29 H26 109.068 1.50 +6KI H25 C29 H26 107.849 1.50 +6KI C29 C30 H27 109.532 1.50 +6KI C29 C30 H28 109.532 1.50 +6KI C29 C30 H29 109.532 1.50 +6KI H27 C30 H28 109.323 2.47 +6KI H27 C30 H29 109.323 2.47 +6KI H28 C30 H29 109.323 2.47 +6KI C32 C31 C2 112.705 1.50 +6KI C32 C31 H30 108.996 1.50 +6KI C32 C31 H31 108.996 1.50 +6KI C2 C31 H30 109.068 1.50 +6KI C2 C31 H31 109.068 1.50 +6KI H30 C31 H31 107.849 1.50 +6KI C31 C32 H32 109.532 1.50 +6KI C31 C32 H33 109.532 1.50 +6KI C31 C32 H34 109.532 1.50 +6KI H32 C32 H33 109.323 2.47 +6KI H32 C32 H34 109.323 2.47 +6KI H33 C32 H34 109.323 2.47 +6KI C34 C33 C1 112.705 1.50 +6KI C34 C33 H35 108.996 1.50 +6KI C34 C33 H36 108.996 1.50 +6KI C1 C33 H35 109.068 1.50 +6KI C1 C33 H36 109.068 1.50 +6KI H35 C33 H36 107.849 1.50 +6KI C33 C34 H37 109.532 1.50 +6KI C33 C34 H38 109.532 1.50 +6KI C33 C34 H39 109.532 1.50 +6KI H37 C34 H38 109.323 2.47 +6KI H37 C34 H39 109.323 2.47 +6KI H38 C34 H39 109.323 2.47 +6KI C6 C35 C36 112.705 1.50 +6KI C6 C35 H40 109.068 1.50 +6KI C6 C35 H41 109.068 1.50 +6KI C36 C35 H40 108.996 1.50 +6KI C36 C35 H41 108.996 1.50 +6KI H40 C35 H41 107.849 1.50 +6KI C35 C36 H42 109.532 1.50 +6KI C35 C36 H43 109.532 1.50 +6KI C35 C36 H44 109.532 1.50 +6KI H42 C36 H43 109.323 2.47 +6KI H42 C36 H44 109.323 2.47 +6KI H43 C36 H44 109.323 2.47 +6KI N1 CO N4 90.035 6.162 +6KI N1 CO N2 90.035 6.162 +6KI N1 CO N3 180.0 9.667 +6KI N4 CO N2 180.0 9.667 +6KI N4 CO N3 90.035 6.162 +6KI N2 CO N3 90.035 6.162 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6KI const_93 C13 C10 C11 C12 0.000 0.0 1 +6KI const_96 C25 C10 C11 C23 0.000 0.0 1 +6KI const_sp2_sp2_1 C11 C10 C13 N3 0.000 0.0 1 +6KI const_sp2_sp2_4 C25 C10 C13 C20 0.000 0.0 1 +6KI sp2_sp3_38 C13 C10 C25 C26 -90.000 20.0 6 +6KI const_35 C1 C4 N1 C3 0.000 0.0 1 +6KI sp2_sp2_61 C1 C4 C9 C7 180.000 5.0 2 +6KI sp2_sp2_64 N1 C4 C9 H3 180.000 5.0 2 +6KI const_37 C8 C5 C6 C7 0.000 0.0 1 +6KI const_40 C21 C5 C6 C35 0.000 0.0 1 +6KI const_77 C6 C5 C8 N2 0.000 0.0 1 +6KI const_80 C21 C5 C8 C14 0.000 0.0 1 +6KI sp2_sp3_32 C6 C5 C21 C22 -90.000 20.0 6 +6KI const_41 C5 C6 C7 N2 0.000 0.0 1 +6KI const_44 C35 C6 C7 C9 0.000 0.0 1 +6KI sp2_sp3_26 C7 C6 C35 C36 -90.000 20.0 6 +6KI const_45 C6 C7 N2 C8 0.000 0.0 1 +6KI sp2_sp2_69 C6 C7 C9 C4 180.000 5.0 2 +6KI sp2_sp2_72 N2 C7 C9 H3 180.000 5.0 2 +6KI const_47 C5 C8 N2 C7 0.000 0.0 1 +6KI const_sp2_sp2_7 C11 C12 N3 C13 0.000 0.0 1 +6KI const_sp2_sp2_9 C10 C11 C12 N3 0.000 0.0 1 +6KI const_12 C23 C11 C12 C14 0.000 0.0 1 +6KI sp2_sp3_44 C12 C11 C23 C24 -90.000 20.0 6 +6KI const_21 C15 C16 C17 N4 0.000 0.0 1 +6KI const_24 C27 C16 C17 C20 0.000 0.0 1 +6KI sp2_sp3_20 C15 C16 C27 C28 -90.000 20.0 6 +6KI const_19 C16 C17 N4 C18 0.000 0.0 1 +6KI sp2_sp2_73 C16 C17 C20 C13 180.000 5.0 2 +6KI sp2_sp2_76 N4 C17 C20 H4 180.000 5.0 2 +6KI sp3_sp3_46 C5 C21 C22 H7 180.000 10.0 3 +6KI sp3_sp3_64 C11 C23 C24 H12 180.000 10.0 3 +6KI sp3_sp3_55 C10 C25 C26 H17 180.000 10.0 3 +6KI const_sp2_sp2_5 C10 C13 N3 C12 0.000 0.0 1 +6KI sp2_sp2_85 C10 C13 C20 C17 180.000 5.0 2 +6KI sp2_sp2_88 N3 C13 C20 H4 180.000 5.0 2 +6KI sp3_sp3_28 C16 C27 C28 H22 180.000 10.0 3 +6KI sp3_sp3_19 C15 C29 C30 H27 180.000 10.0 3 +6KI sp3_sp3_10 C2 C31 C32 H32 180.000 10.0 3 +6KI sp3_sp3_1 C1 C33 C34 H37 180.000 10.0 3 +6KI sp3_sp3_37 C6 C35 C36 H42 180.000 10.0 3 +6KI sp2_sp2_81 C12 C14 C8 C5 180.000 5.0 2 +6KI sp2_sp2_84 H1 C14 C8 N2 180.000 5.0 2 +6KI sp2_sp2_89 C11 C12 C14 C8 180.000 5.0 2 +6KI sp2_sp2_92 N3 C12 C14 H1 180.000 5.0 2 +6KI const_65 C18 C15 C16 C17 0.000 0.0 1 +6KI const_68 C29 C15 C16 C27 0.000 0.0 1 +6KI sp2_sp3_14 C18 C15 C29 C30 -90.000 20.0 6 +6KI const_13 C16 C15 C18 N4 0.000 0.0 1 +6KI const_16 C29 C15 C18 C19 0.000 0.0 1 +6KI const_17 C15 C18 N4 C17 0.000 0.0 1 +6KI sp2_sp2_57 C15 C18 C19 C3 180.000 5.0 2 +6KI sp2_sp2_60 N4 C18 C19 H2 180.000 5.0 2 +6KI sp2_sp2_53 C18 C19 C3 C2 180.000 5.0 2 +6KI sp2_sp2_56 H2 C19 C3 N1 180.000 5.0 2 +6KI const_49 C2 C1 C4 N1 0.000 0.0 1 +6KI const_52 C33 C1 C4 C9 0.000 0.0 1 +6KI sp2_sp3_8 C2 C1 C33 C34 -90.000 20.0 6 +6KI const_25 C4 C1 C2 C3 0.000 0.0 1 +6KI const_28 C33 C1 C2 C31 0.000 0.0 1 +6KI sp2_sp3_2 C1 C2 C31 C32 -90.000 20.0 6 +6KI const_29 C1 C2 C3 N1 0.000 0.0 1 +6KI const_32 C31 C2 C3 C19 0.000 0.0 1 +6KI const_33 C2 C3 N1 C4 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6KI plan-1 C10 0.020 +6KI plan-1 C11 0.020 +6KI plan-1 C12 0.020 +6KI plan-1 C13 0.020 +6KI plan-1 C14 0.020 +6KI plan-1 C20 0.020 +6KI plan-1 C23 0.020 +6KI plan-1 C25 0.020 +6KI plan-1 N3 0.020 +6KI plan-2 C1 0.020 +6KI plan-2 C19 0.020 +6KI plan-2 C2 0.020 +6KI plan-2 C3 0.020 +6KI plan-2 C31 0.020 +6KI plan-2 C33 0.020 +6KI plan-2 C4 0.020 +6KI plan-2 C9 0.020 +6KI plan-2 N1 0.020 +6KI plan-3 C14 0.020 +6KI plan-3 C21 0.020 +6KI plan-3 C35 0.020 +6KI plan-3 C5 0.020 +6KI plan-3 C6 0.020 +6KI plan-3 C7 0.020 +6KI plan-3 C8 0.020 +6KI plan-3 C9 0.020 +6KI plan-3 N2 0.020 +6KI plan-4 C15 0.020 +6KI plan-4 C16 0.020 +6KI plan-4 C17 0.020 +6KI plan-4 C18 0.020 +6KI plan-4 C19 0.020 +6KI plan-4 C20 0.020 +6KI plan-4 C27 0.020 +6KI plan-4 C29 0.020 +6KI plan-4 N4 0.020 +6KI plan-5 C12 0.020 +6KI plan-5 C14 0.020 +6KI plan-5 C8 0.020 +6KI plan-5 H1 0.020 +6KI plan-6 C18 0.020 +6KI plan-6 C19 0.020 +6KI plan-6 C3 0.020 +6KI plan-6 H2 0.020 +6KI plan-7 C4 0.020 +6KI plan-7 C7 0.020 +6KI plan-7 C9 0.020 +6KI plan-7 H3 0.020 +6KI plan-8 C13 0.020 +6KI plan-8 C17 0.020 +6KI plan-8 C20 0.020 +6KI plan-8 H4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6KI ring-1 C10 YES +6KI ring-1 C11 YES +6KI ring-1 C13 YES +6KI ring-1 C12 YES +6KI ring-1 N3 YES +6KI ring-2 C1 YES +6KI ring-2 C2 YES +6KI ring-2 C3 YES +6KI ring-2 N1 YES +6KI ring-2 C4 YES +6KI ring-3 C5 YES +6KI ring-3 C6 YES +6KI ring-3 C7 YES +6KI ring-3 N2 YES +6KI ring-3 C8 YES +6KI ring-4 C15 YES +6KI ring-4 C18 YES +6KI ring-4 C16 YES +6KI ring-4 C17 YES +6KI ring-4 N4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6KI acedrg 289 "dictionary generator" +6KI acedrg_database 12 "data source" +6KI rdkit 2019.09.1 "Chemoinformatics tool" +6KI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +6KI servalcat 0.4.62 'optimization tool' diff --git a/6/6ML.cif b/6/6ML.cif new file mode 100644 index 0000000000..98a8cea66e --- /dev/null +++ b/6/6ML.cif @@ -0,0 +1,278 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6ML 6ML 6ml NON-POLYMER 1 1 '.' + +data_comp_6ML +_chem_comp.id 6ML +_chem_comp.name "oxygen-damaged SF4" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 O2 S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2016-05-09 +_chem_comp.pdbx_modified_date 2017-03-17 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 383.639 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 6ML +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 5JSH +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +6ML FE1 FE1 FE FE 0 0 N N N N N N 133.328 -24.710 32.967 FE1 6ML 1 +6ML FE2 FE2 FE FE 0 0 N N N N N N 135.782 -26.661 32.682 FE2 6ML 2 +6ML FE3 FE3 FE FE 0 0 N N N N N N 132.360 -25.799 35.214 FE3 6ML 3 +6ML FE4 FE4 FE FE 0 0 N N N N N N 132.938 -27.920 33.775 FE4 6ML 4 +6ML S1 S1 S S 0 1 N N N N N N 136.666 -26.359 34.728 S1 6ML 5 +6ML S2 S2 S S 0 1 N N N N N N 133.739 -24.056 35.067 S2 6ML 6 +6ML S3 S3 S S 0 1 N N N N N N 131.670 -26.205 33.107 S3 6ML 7 +6ML S4 S4 S S 0 1 N N N N N N 133.582 -27.531 35.871 S4 6ML 8 +6ML O24 O1 O O 0 1 N N N N N N 134.434 -27.942 32.641 O24 6ML 9 +6ML O12 O2 O O 0 1 N N N N N N 134.953 -25.091 32.125 O12 6ML 10 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +6ML O12 FE2 SING N N 1 2.02 0.1 2.02 0.1 +6ML O12 FE1 SING N N 2 1.9 0.1 1.9 0.1 +6ML O24 FE2 SING N N 3 2.02 0.1 2.02 0.1 +6ML O24 FE4 SING N N 4 1.9 0.1 1.9 0.1 +6ML FE2 S1 SING N N 5 2.33 0.1 2.33 0.1 +6ML FE1 S3 SING N N 6 2.33 0.06 2.33 0.06 +6ML FE1 S2 SING N N 7 2.33 0.06 2.33 0.06 +6ML S3 FE4 SING N N 8 2.33 0.06 2.33 0.06 +6ML S3 FE3 SING N N 9 2.27 0.04 2.27 0.04 +6ML FE4 S4 SING N N 10 2.33 0.06 2.33 0.06 +6ML S2 FE3 SING N N 11 2.27 0.04 2.27 0.04 +6ML FE3 S4 SING N N 12 2.28 0.04 2.28 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +6ML InChI InChI 1.03 InChI=1S/4Fe.2O.H2S.3S/h;;;;;;1H2;;;/q;;;+1;;;;;;/p-1 +6ML InChIKey InChI 1.03 DCVJTSMMUVGUAG-UHFFFAOYSA-M +6ML SMILES_CANONICAL CACTVS 3.385 S.O1[Fe]O[Fe]2S[Fe](S[Fe]1)S2 +6ML SMILES CACTVS 3.385 S.O1[Fe]O[Fe]2S[Fe](S[Fe]1)S2 +6ML SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 O1[Fe](O[Fe]2S[Fe]3[S]2[Fe]1S3)[S] +6ML SMILES "OpenEye OEToolkits" 2.0.5 O1[Fe](O[Fe]2S[Fe]3[S]2[Fe]1S3)[S] + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +6ML 'Create component' 2016-05-09 EBI +6ML 'Other modification' 2016-05-25 RCSB +6ML 'Other modification' 2016-06-02 RCSB +6ML 'Initial release' 2017-03-22 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +6ML FE1 Fe 0.719 1.225 1 +6ML FE2 Fe 1.387 -1.286 2 +6ML FE3 Fe -2.179 1.230 3 +6ML FE4 Fe -1.121 -0.609 4 +6ML S1 S 2.446 -2.348 5 +6ML S2 S 0.333 2.674 6 +6ML S3 S -0.731 0.839 7 +6ML S4 S -2.569 -0.218 8 +6ML O24 O -0.063 -1.671 9 +6ML O12 O 1.778 0.163 10 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +6ML O12 FE2 SINGLE NONE 1 +6ML O12 FE1 SINGLE NONE 2 +6ML O24 FE2 SINGLE NONE 3 +6ML O24 FE4 SINGLE NONE 4 +6ML FE2 S1 SINGLE NONE 5 +6ML FE1 S3 SINGLE NONE 6 +6ML FE1 S2 SINGLE NONE 7 +6ML S3 FE4 SINGLE NONE 8 +6ML S3 FE3 SINGLE NONE 9 +6ML FE4 S4 SINGLE NONE 10 +6ML S2 FE3 SINGLE NONE 11 +6ML FE3 S4 SINGLE NONE 12 + +_pdbe_chem_comp_substructure.comp_id 6ML +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe]2S[Fe]3S[Fe]1[S]23' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.2O.3S +_pdbe_chem_comp_substructure.substructure_inchikeys GWWDPZXMCMEZQG-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +6ML FE1 S1 1 +6ML FE2 S1 1 +6ML FE3 S1 1 +6ML FE4 S1 1 +6ML S2 S1 1 +6ML S3 S1 1 +6ML S4 S1 1 +6ML O24 S1 1 +6ML O12 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id 6ML +_pdbe_chem_comp_rdkit_properties.exactmw 383.618 +_pdbe_chem_comp_rdkit_properties.amw 383.646 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 86.426 +_pdbe_chem_comp_rdkit_properties.tpsa 18.460 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.446 +_pdbe_chem_comp_rdkit_properties.CrippenMR 32.534 +_pdbe_chem_comp_rdkit_properties.chi0v 11.546 +_pdbe_chem_comp_rdkit_properties.chi1v 16.663 +_pdbe_chem_comp_rdkit_properties.chi2v 58.083 +_pdbe_chem_comp_rdkit_properties.chi3v 58.083 +_pdbe_chem_comp_rdkit_properties.chi4v 79.323 +_pdbe_chem_comp_rdkit_properties.chi0n 3.864 +_pdbe_chem_comp_rdkit_properties.chi1n 1.732 +_pdbe_chem_comp_rdkit_properties.chi2n 0.583 +_pdbe_chem_comp_rdkit_properties.chi3n 0.583 +_pdbe_chem_comp_rdkit_properties.chi4n 0.334 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.398 +_pdbe_chem_comp_rdkit_properties.kappa1 8.686 +_pdbe_chem_comp_rdkit_properties.kappa2 3.211 +_pdbe_chem_comp_rdkit_properties.kappa3 1.250 +_pdbe_chem_comp_rdkit_properties.Phi 2.789 + +_pdbe_chem_comp_external_mappings.comp_id 6ML +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id 6ML + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +6ML FE1 -0.562 -0.739 1.662 ETKDGv3 1 +6ML FE2 1.443 -1.274 -0.477 ETKDGv3 2 +6ML FE3 -2.222 -0.306 -0.388 ETKDGv3 3 +6ML FE4 -0.071 1.258 -0.739 ETKDGv3 4 +6ML S1 2.666 0.088 0.606 ETKDGv3 5 +6ML S2 -1.315 -0.564 0.649 ETKDGv3 6 +6ML S3 -1.275 0.652 1.259 ETKDGv3 7 +6ML S4 -0.600 2.064 -0.700 ETKDGv3 8 +6ML O24 1.232 0.178 -2.012 ETKDGv3 9 +6ML O12 0.705 -1.359 0.140 ETKDGv3 10 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6ML S3 FE1 O12 109.471 5.0 +6ML S3 FE1 S2 109.471 5.0 +6ML O12 FE1 S2 109.471 5.0 +6ML S1 FE2 O24 101.532 5.0 +6ML S1 FE2 O12 101.535 5.0 +6ML O24 FE2 O12 101.535 5.0 +6ML S3 FE3 S2 109.495 7.609 +6ML S3 FE3 S4 109.495 7.609 +6ML S2 FE3 S4 109.495 7.609 +6ML S3 FE4 O24 109.471 5.0 +6ML S3 FE4 S4 109.471 5.0 +6ML O24 FE4 S4 109.471 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +6ML servalcat 0.4.62 'optimization tool' diff --git a/6/6ZJ.cif b/6/6ZJ.cif new file mode 100644 index 0000000000..d0611f3621 --- /dev/null +++ b/6/6ZJ.cif @@ -0,0 +1,308 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6ZJ 6ZJ "Iron(III) dicitrate" NON-POLYMER 34 26 . + +data_comp_6ZJ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6ZJ FE FE FE FE 6.00 14.332 14.475 23.439 +6ZJ O11 O11 O OC -1 15.525 15.245 25.066 +6ZJ O12 O12 O O 0 17.529 14.435 25.471 +6ZJ C10 C10 C C 0 16.767 15.266 24.933 +6ZJ O13 O13 O O 0 15.092 18.094 23.099 +6ZJ O14 O14 O OC -1 12.761 15.475 24.376 +6ZJ C01 C01 C CH2 0 17.219 15.406 21.653 +6ZJ C02 C02 C C 0 16.849 13.979 22.031 +6ZJ O03 O03 O OC -1 15.648 13.637 22.016 +6ZJ O05 O05 O OC -1 14.495 16.117 22.277 +6ZJ C06 C06 C C 0 15.358 16.940 22.673 +6ZJ O08 O08 O OC -1 17.571 17.686 22.145 +6ZJ C09 C09 C CH2 0 17.399 16.355 24.075 +6ZJ C15 C15 C C 0 12.135 14.903 25.305 +6ZJ O17 O17 O OC -1 10.242 13.492 25.760 +6ZJ C18 C18 C CH2 0 12.356 12.379 25.647 +6ZJ C19 C19 C C 0 13.864 12.554 25.539 +6ZJ O20 O20 O OC -1 14.375 12.579 24.400 +6ZJ O21 O21 O O 0 14.524 12.665 26.594 +6ZJ C22 C22 C CH2 0 11.066 13.307 23.577 +6ZJ C23 C23 C C 0 12.156 12.991 22.564 +6ZJ O24 O24 O OC -1 12.853 13.927 22.120 +6ZJ O25 O25 O O 0 12.306 11.799 22.222 +6ZJ O26 O26 O O 0 11.992 15.379 26.460 +6ZJ O27 O27 O O 0 17.778 13.204 22.344 +6ZJ C1 C1 C CT 0 11.499 13.517 25.051 +6ZJ C2 C2 C CT 0 16.851 16.537 22.642 +6ZJ H4 H4 H H 0 16.800 15.604 20.789 +6ZJ H5 H5 H H 0 18.187 15.434 21.498 +6ZJ H10 H10 H H 0 18.363 16.180 24.023 +6ZJ H11 H11 H H 0 17.302 17.205 24.553 +6ZJ H15 H15 H H 0 12.131 12.279 26.596 +6ZJ H16 H16 H H 0 12.116 11.532 25.215 +6ZJ H19 H19 H H 0 10.408 12.581 23.545 +6ZJ H20 H20 H H 0 10.600 14.114 23.273 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6ZJ O11 O(CCO) +6ZJ O12 O(CCO) +6ZJ C10 C(CCHH)(O)2 +6ZJ O13 O(CCO) +6ZJ O14 O(CCO) +6ZJ C01 C(CCCO)(COO)(H)2 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2.04 0.08 +6ZJ FE O24 SING n 2.04 0.08 2.04 0.08 +6ZJ O11 C10 SINGLE n 1.249 0.0161 1.249 0.0161 +6ZJ O12 C10 DOUBLE n 1.249 0.0161 1.249 0.0161 +6ZJ C10 C09 SINGLE n 1.518 0.0135 1.518 0.0135 +6ZJ O13 C06 DOUBLE n 1.253 0.0200 1.253 0.0200 +6ZJ O14 C15 SINGLE n 1.253 0.0200 1.253 0.0200 +6ZJ C01 C02 SINGLE n 1.518 0.0135 1.518 0.0135 +6ZJ C01 C2 SINGLE n 1.524 0.0200 1.524 0.0200 +6ZJ C02 O03 SINGLE n 1.249 0.0161 1.249 0.0161 +6ZJ C02 O27 DOUBLE n 1.249 0.0161 1.249 0.0161 +6ZJ O05 C06 SINGLE n 1.253 0.0200 1.253 0.0200 +6ZJ O08 C2 SINGLE n 1.444 0.0100 1.444 0.0100 +6ZJ C09 C2 SINGLE n 1.524 0.0200 1.524 0.0200 +6ZJ C15 O26 DOUBLE n 1.253 0.0200 1.253 0.0200 +6ZJ O17 C1 SINGLE n 1.444 0.0100 1.444 0.0100 +6ZJ C18 C19 SINGLE n 1.518 0.0135 1.518 0.0135 +6ZJ C18 C1 SINGLE n 1.524 0.0200 1.524 0.0200 +6ZJ C19 O20 SINGLE n 1.249 0.0161 1.249 0.0161 +6ZJ C19 O21 DOUBLE n 1.249 0.0161 1.249 0.0161 +6ZJ C22 C23 SINGLE n 1.518 0.0135 1.518 0.0135 +6ZJ C22 C1 SINGLE n 1.524 0.0200 1.524 0.0200 +6ZJ C23 O24 SINGLE n 1.249 0.0161 1.249 0.0161 +6ZJ C23 O25 DOUBLE n 1.249 0.0161 1.249 0.0161 +6ZJ C15 C1 SINGLE n 1.532 0.0163 1.532 0.0163 +6ZJ C06 C2 SINGLE n 1.532 0.0163 1.532 0.0163 +6ZJ C01 H4 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C01 H5 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C09 H10 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C09 H11 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C18 H15 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C18 H16 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C22 H19 SINGLE n 1.092 0.0100 0.980 0.0132 +6ZJ C22 H20 SINGLE n 1.092 0.0100 0.980 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6ZJ FE O11 C10 109.47 5.0 +6ZJ FE O14 C15 109.47 5.0 +6ZJ FE O03 C02 109.47 5.0 +6ZJ FE O05 C06 109.47 5.0 +6ZJ FE O20 C19 109.47 5.0 +6ZJ FE O24 C23 109.47 5.0 +6ZJ O11 C10 O12 123.732 1.82 +6ZJ O11 C10 C09 118.134 3.00 +6ZJ O12 C10 C09 118.134 3.00 +6ZJ C02 C01 C2 113.903 3.00 +6ZJ C02 C01 H4 108.575 1.59 +6ZJ C02 C01 H5 108.575 1.59 +6ZJ C2 C01 H4 109.127 1.50 +6ZJ C2 C01 H5 109.127 1.50 +6ZJ H4 C01 H5 107.500 2.13 +6ZJ C01 C02 O03 118.134 3.00 +6ZJ C01 C02 O27 118.134 3.00 +6ZJ O03 C02 O27 123.732 1.82 +6ZJ O13 C06 O05 125.438 1.50 +6ZJ O13 C06 C2 117.281 2.77 +6ZJ O05 C06 C2 117.281 2.77 +6ZJ C10 C09 C2 113.903 3.00 +6ZJ C10 C09 H10 108.575 1.59 +6ZJ C10 C09 H11 108.575 1.59 +6ZJ C2 C09 H10 109.127 1.50 +6ZJ C2 C09 H11 109.127 1.50 +6ZJ H10 C09 H11 107.500 2.13 +6ZJ O14 C15 O26 125.438 1.50 +6ZJ O14 C15 C1 117.281 2.77 +6ZJ O26 C15 C1 117.281 2.77 +6ZJ C19 C18 C1 113.903 3.00 +6ZJ C19 C18 H15 108.575 1.59 +6ZJ C19 C18 H16 108.575 1.59 +6ZJ C1 C18 H15 109.127 1.50 +6ZJ C1 C18 H16 109.127 1.50 +6ZJ H15 C18 H16 107.500 2.13 +6ZJ C18 C19 O20 118.134 3.00 +6ZJ C18 C19 O21 118.134 3.00 +6ZJ O20 C19 O21 123.732 1.82 +6ZJ C23 C22 C1 113.903 3.00 +6ZJ C23 C22 H19 108.575 1.59 +6ZJ C23 C22 H20 108.575 1.59 +6ZJ C1 C22 H19 109.127 1.50 +6ZJ C1 C22 H20 109.127 1.50 +6ZJ H19 C22 H20 107.500 2.13 +6ZJ C22 C23 O24 118.134 3.00 +6ZJ C22 C23 O25 118.134 3.00 +6ZJ O24 C23 O25 123.732 1.82 +6ZJ O17 C1 C18 110.075 3.00 +6ZJ O17 C1 C22 110.075 3.00 +6ZJ O17 C1 C15 109.609 3.00 +6ZJ C18 C1 C22 111.740 3.00 +6ZJ C18 C1 C15 111.176 3.00 +6ZJ C22 C1 C15 111.176 3.00 +6ZJ C01 C2 O08 110.075 3.00 +6ZJ C01 C2 C09 111.740 3.00 +6ZJ C01 C2 C06 111.176 3.00 +6ZJ O08 C2 C09 110.075 3.00 +6ZJ O08 C2 C06 109.609 3.00 +6ZJ C09 C2 C06 111.176 3.00 +6ZJ O11 FE O03 90.016 6.122 +6ZJ O11 FE O20 90.016 6.122 +6ZJ O11 FE O24 180.0 10.177 +6ZJ O11 FE O14 90.016 6.122 +6ZJ O11 FE O05 90.016 6.122 +6ZJ O03 FE O20 90.016 6.122 +6ZJ O03 FE O24 90.016 6.122 +6ZJ O03 FE O14 180.0 10.177 +6ZJ O03 FE O05 90.016 6.122 +6ZJ O20 FE O24 90.016 6.122 +6ZJ O20 FE O14 90.016 6.122 +6ZJ O20 FE O05 180.0 10.177 +6ZJ O24 FE O14 90.016 6.122 +6ZJ O24 FE O05 90.016 6.122 +6ZJ O14 FE O05 90.016 6.122 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6ZJ sp3_sp3_12 C10 C09 C2 C01 60.000 10.0 3 +6ZJ sp2_sp3_25 O14 C15 C1 O17 0.000 20.0 6 +6ZJ sp2_sp3_14 O20 C19 C18 C1 120.000 20.0 6 +6ZJ sp3_sp3_22 O17 C1 C18 C19 60.000 10.0 3 +6ZJ sp2_sp3_20 O24 C23 C22 C1 120.000 20.0 6 +6ZJ sp3_sp3_28 O17 C1 C22 C23 180.000 10.0 3 +6ZJ sp2_sp3_2 O11 C10 C09 C2 120.000 20.0 6 +6ZJ sp3_sp3_2 C02 C01 C2 O08 -60.000 10.0 3 +6ZJ sp2_sp3_8 O03 C02 C01 C2 120.000 20.0 6 +6ZJ sp2_sp3_32 O13 C06 C2 C01 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +6ZJ chir_1 C1 O17 C15 C18 both +6ZJ chir_2 C2 O08 C06 C01 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6ZJ plan-1 C09 0.020 +6ZJ plan-1 C10 0.020 +6ZJ plan-1 O11 0.020 +6ZJ plan-1 O12 0.020 +6ZJ plan-2 C01 0.020 +6ZJ plan-2 C02 0.020 +6ZJ plan-2 O03 0.020 +6ZJ plan-2 O27 0.020 +6ZJ plan-3 C06 0.020 +6ZJ plan-3 C2 0.020 +6ZJ plan-3 O05 0.020 +6ZJ plan-3 O13 0.020 +6ZJ plan-4 C1 0.020 +6ZJ plan-4 C15 0.020 +6ZJ plan-4 O14 0.020 +6ZJ plan-4 O26 0.020 +6ZJ plan-5 C18 0.020 +6ZJ plan-5 C19 0.020 +6ZJ plan-5 O20 0.020 +6ZJ plan-5 O21 0.020 +6ZJ plan-6 C22 0.020 +6ZJ plan-6 C23 0.020 +6ZJ plan-6 O24 0.020 +6ZJ plan-6 O25 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6ZJ acedrg 289 "dictionary generator" +6ZJ acedrg_database 12 "data source" +6ZJ rdkit 2019.09.1 "Chemoinformatics tool" +6ZJ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +6ZJ servalcat 0.4.62 'optimization tool' diff --git a/7/72B.cif b/7/72B.cif new file mode 100644 index 0000000000..e273c25d4e --- /dev/null +++ b/7/72B.cif @@ -0,0 +1,598 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +72B 72B . NON-POLYMER 69 40 . + +data_comp_72B + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +72B RU RU RU RU 3.00 76.134 30.596 7.604 +72B N1 N1 N NRD5 -1 75.784 31.021 5.530 +72B N2 N2 N NRD6 0 77.975 31.673 7.321 +72B C1 C1 C CH2 0 74.663 33.805 8.386 +72B C2 C2 C CH2 0 75.804 27.379 6.904 +72B C3 C3 C CH2 0 74.487 27.700 7.545 +72B C4 C4 C CH2 0 73.186 29.579 9.348 +72B C5 C5 C CH3 0 72.742 28.002 12.477 +72B S1 S1 S S2 0 74.141 29.468 7.808 +72B S2 S2 S S2 0 76.498 30.211 9.840 +72B S3 S3 S S2 0 77.146 28.579 7.168 +72B F1 F1 F F 0 81.219 32.713 8.465 +72B S4 S4 S SH1 0 75.384 34.456 9.901 +72B O1 O1 O O 0 81.635 33.101 3.345 +72B O2 O2 O O 0 78.075 32.027 0.728 +72B O3 O3 O O 0 73.324 30.429 0.617 +72B N3 N3 N NSP -2 75.243 32.504 8.038 +72B N4 N4 N N31 0 73.022 29.298 11.828 +72B N5 N5 N NR15 0 80.019 32.639 1.773 +72B C6 C6 C CR16 0 80.392 32.541 6.266 +72B C7 C7 C CR66 0 79.329 32.224 5.398 +72B C8 C8 C CR56 0 79.403 32.319 3.974 +72B C9 C9 C CR5 0 80.506 32.736 3.066 +72B C10 C10 C CR5 0 78.712 32.194 1.753 +72B C11 C11 C CR56 0 78.297 31.985 3.170 +72B C12 C12 C CR56 0 77.097 31.551 3.752 +72B C13 C13 C CR56 0 75.809 31.141 3.238 +72B C14 C14 C CR16 0 75.258 31.018 1.963 +72B C15 C15 C CR6 0 73.956 30.572 1.836 +72B C16 C16 C CR16 0 73.188 30.271 2.970 +72B C17 C17 C CR16 0 73.714 30.385 4.235 +72B C18 C18 C CR56 0 75.025 30.821 4.369 +72B C19 C19 C CR56 0 77.021 31.458 5.126 +72B C20 C20 C CR66 0 78.122 31.789 5.971 +72B C21 C21 C CH1 0 73.928 29.257 10.652 +72B C22 C22 C CH2 0 75.093 30.189 10.992 +72B C23 C23 C CH2 0 77.315 28.590 9.989 +72B C24 C24 C CH2 0 77.913 28.042 8.727 +72B C25 C25 C CH3 0 73.521 29.217 -0.116 +72B C26 C26 C CR16 0 78.996 31.980 8.104 +72B C27 C27 C CR6 0 80.225 32.420 7.605 +72B H1 H1 H H 0 73.706 33.700 8.510 +72B H2 H2 H H 0 74.832 34.429 7.662 +72B H3 H3 H H 0 76.100 26.508 7.236 +72B H4 H4 H H 0 75.658 27.287 5.942 +72B H5 H5 H H 0 74.446 27.241 8.406 +72B H6 H6 H H 0 73.777 27.327 6.985 +72B H7 H7 H H 0 72.421 28.970 9.265 +72B H8 H8 H H 0 72.825 30.490 9.407 +72B H9 H9 H H 0 72.132 28.130 13.217 +72B H10 H10 H H 0 73.561 27.614 12.818 +72B H11 H11 H H 0 72.336 27.389 11.845 +72B H12 H12 H HSH1 0 74.767 35.496 9.977 +72B H14 H14 H H 0 72.247 29.676 11.646 +72B H16 H16 H H 0 80.492 32.837 1.056 +72B H17 H17 H H 0 81.203 32.832 5.918 +72B H18 H18 H H 0 75.762 31.222 1.204 +72B H19 H19 H H 0 72.298 29.972 2.862 +72B H20 H20 H H 0 73.197 30.175 4.991 +72B H21 H21 H H 0 74.299 28.346 10.561 +72B H22 H22 H H 0 74.753 31.108 11.060 +72B H23 H23 H H 0 75.443 29.945 11.876 +72B H24 H24 H H 0 78.026 28.663 10.657 +72B H25 H25 H H 0 76.667 27.942 10.327 +72B H26 H26 H H 0 78.858 28.290 8.708 +72B H27 H27 H H 0 77.873 27.065 8.771 +72B H28 H28 H H 0 74.467 29.102 -0.302 +72B H29 H29 H H 0 73.030 29.261 -0.952 +72B H30 H30 H H 0 73.201 28.466 0.410 +72B H31 H31 H H 0 78.888 31.899 9.036 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +72B N1 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +72B N2 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +72B C1 C(SH)(H)2(N) +72B C2 C(CHHS)(SC)(H)2 +72B C3 C(CHHS)(SC)(H)2 +72B C4 C(CCHN)(SC)(H)2 +72B C5 C(NCH)(H)3 +72B S1 S(CCHH)2 +72B S2 S(CCHH)2 +72B S3 S(CCHH)2 +72B F1 F(C[6a]C[6a]2) +72B S4 S(CHHN)(H) +72B O1 O(C[5]C[5,6a]N[5]) +72B O2 O(C[5]C[5,6a]N[5]) +72B O3 O(C[6a]C[6a]2)(CH3) +72B N3 N(CHHS) +72B N4 N(CCCH)(CH3)(H) +72B N5 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +72B C6 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +72B C7 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +72B C8 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +72B C9 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +72B C10 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +72B C11 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +72B C12 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +72B C13 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +72B C14 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +72B C15 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +72B C16 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +72B C17 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +72B C18 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +72B C19 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +72B C20 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +72B C21 C(CHHS)2(NCH)(H) +72B C22 C(CCHN)(SC)(H)2 +72B C23 C(CHHS)(SC)(H)2 +72B C24 C(CHHS)(SC)(H)2 +72B C25 C(OC[6a])(H)3 +72B C26 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +72B C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +72B H1 H(CHNS) +72B H2 H(CHNS) +72B H3 H(CCHS) +72B H4 H(CCHS) +72B H5 H(CCHS) +72B H6 H(CCHS) +72B H7 H(CCHS) +72B H8 H(CCHS) +72B H9 H(CHHN) +72B H10 H(CHHN) +72B H11 H(CHHN) +72B H12 H(SC) +72B H14 H(NCC) +72B H16 H(N[5]C[5]2) +72B H17 H(C[6a]C[6a,6a]C[6a]) +72B H18 H(C[6a]C[5a,6a]C[6a]) +72B H19 H(C[6a]C[6a]2) +72B H20 H(C[6a]C[5a,6a]C[6a]) +72B H21 H(CCCN) +72B H22 H(CCHS) +72B H23 H(CCHS) +72B H24 H(CCHS) +72B H25 H(CCHS) +72B H26 H(CCHS) +72B H27 H(CCHS) +72B H28 H(CHHO) +72B H29 H(CHHO) +72B H30 H(CHHO) +72B H31 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +72B N1 RU SING n 2.15 0.03 2.15 0.03 +72B N2 RU SING n 2.15 0.03 2.15 0.03 +72B S3 RU SING n 2.3 0.01 2.3 0.01 +72B RU S1 SING n 2.3 0.01 2.3 0.01 +72B RU N3 SING n 2.15 0.03 2.15 0.03 +72B RU S2 SING n 2.3 0.01 2.3 0.01 +72B O3 C25 SINGLE n 1.424 0.0142 1.424 0.0142 +72B O2 C10 DOUBLE n 1.220 0.0100 1.220 0.0100 +72B O3 C15 SINGLE n 1.377 0.0100 1.377 0.0100 +72B N5 C10 SINGLE n 1.382 0.0147 1.382 0.0147 +72B N5 C9 SINGLE n 1.386 0.0106 1.386 0.0106 +72B C10 C11 SINGLE n 1.483 0.0172 1.483 0.0172 +72B C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +72B C15 C16 SINGLE y 1.402 0.0105 1.402 0.0105 +72B C13 C14 SINGLE y 1.389 0.0200 1.389 0.0200 +72B O1 C9 DOUBLE n 1.219 0.0100 1.219 0.0100 +72B C8 C9 SINGLE n 1.486 0.0129 1.486 0.0129 +72B C16 C17 DOUBLE y 1.375 0.0100 1.375 0.0100 +72B C11 C12 SINGLE y 1.398 0.0100 1.398 0.0100 +72B C8 C11 DOUBLE y 1.401 0.0200 1.401 0.0200 +72B C12 C13 SINGLE y 1.443 0.0100 1.443 0.0100 +72B C13 C18 DOUBLE y 1.416 0.0120 1.416 0.0120 +72B C12 C19 DOUBLE y 1.376 0.0100 1.376 0.0100 +72B C7 C8 SINGLE y 1.426 0.0181 1.426 0.0181 +72B C17 C18 SINGLE y 1.388 0.0100 1.388 0.0100 +72B N1 C18 SINGLE y 1.409 0.0187 1.409 0.0187 +72B N1 C19 SINGLE y 1.371 0.0100 1.371 0.0100 +72B C19 C20 SINGLE y 1.426 0.0134 1.426 0.0134 +72B C7 C20 DOUBLE y 1.406 0.0111 1.406 0.0111 +72B C6 C7 SINGLE y 1.410 0.0100 1.410 0.0100 +72B N2 C20 SINGLE y 1.360 0.0100 1.360 0.0100 +72B C6 C27 DOUBLE y 1.357 0.0100 1.357 0.0100 +72B N2 C26 DOUBLE y 1.320 0.0108 1.320 0.0108 +72B C26 C27 SINGLE y 1.397 0.0135 1.397 0.0135 +72B F1 C27 SINGLE n 1.347 0.0112 1.347 0.0112 +72B C2 S3 SINGLE n 1.814 0.0200 1.814 0.0200 +72B C2 C3 SINGLE n 1.494 0.0200 1.494 0.0200 +72B S3 C24 SINGLE n 1.814 0.0200 1.814 0.0200 +72B C3 S1 SINGLE n 1.814 0.0200 1.814 0.0200 +72B C4 S1 SINGLE n 1.812 0.0138 1.812 0.0138 +72B C1 N3 SINGLE n 1.467 0.0200 1.467 0.0200 +72B C1 S4 SINGLE n 1.799 0.0200 1.799 0.0200 +72B C23 C24 SINGLE n 1.494 0.0200 1.494 0.0200 +72B C4 C21 SINGLE n 1.521 0.0152 1.521 0.0152 +72B S2 C23 SINGLE n 1.814 0.0200 1.814 0.0200 +72B S2 C22 SINGLE n 1.812 0.0138 1.812 0.0138 +72B C21 C22 SINGLE n 1.521 0.0152 1.521 0.0152 +72B N4 C21 SINGLE n 1.473 0.0113 1.473 0.0113 +72B C5 N4 SINGLE n 1.464 0.0154 1.464 0.0154 +72B C1 H1 SINGLE n 1.092 0.0100 0.971 0.0165 +72B C1 H2 SINGLE n 1.092 0.0100 0.971 0.0165 +72B C2 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C2 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C3 H5 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C3 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C4 H7 SINGLE n 1.092 0.0100 0.981 0.0174 +72B C4 H8 SINGLE n 1.092 0.0100 0.981 0.0174 +72B C5 H9 SINGLE n 1.092 0.0100 0.968 0.0100 +72B C5 H10 SINGLE n 1.092 0.0100 0.968 0.0100 +72B C5 H11 SINGLE n 1.092 0.0100 0.968 0.0100 +72B S4 H12 SINGLE n 1.338 0.0100 1.212 0.0200 +72B N4 H14 SINGLE n 1.018 0.0520 0.874 0.0200 +72B N5 H16 SINGLE n 1.013 0.0120 0.881 0.0200 +72B C6 H17 SINGLE n 1.085 0.0150 0.930 0.0100 +72B C14 H18 SINGLE n 1.085 0.0150 0.939 0.0173 +72B C16 H19 SINGLE n 1.085 0.0150 0.945 0.0140 +72B C17 H20 SINGLE n 1.085 0.0150 0.941 0.0169 +72B C21 H21 SINGLE n 1.092 0.0100 0.986 0.0200 +72B C22 H22 SINGLE n 1.092 0.0100 0.981 0.0174 +72B C22 H23 SINGLE n 1.092 0.0100 0.981 0.0174 +72B C23 H24 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C23 H25 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C24 H26 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C24 H27 SINGLE n 1.092 0.0100 0.978 0.0200 +72B C25 H28 SINGLE n 1.092 0.0100 0.971 0.0159 +72B C25 H29 SINGLE n 1.092 0.0100 0.971 0.0159 +72B C25 H30 SINGLE n 1.092 0.0100 0.971 0.0159 +72B C26 H31 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +72B RU N3 C1 180.00 5.0 +72B C18 N1 C19 105.929 1.50 +72B C20 N2 C26 117.428 1.50 +72B N3 C1 S4 111.127 2.34 +72B N3 C1 H1 108.598 3.00 +72B N3 C1 H2 108.598 3.00 +72B S4 C1 H1 108.757 3.00 +72B S4 C1 H2 108.757 3.00 +72B H1 C1 H2 109.481 2.11 +72B S3 C2 C3 113.910 3.00 +72B S3 C2 H3 108.614 1.50 +72B S3 C2 H4 108.614 1.50 +72B C3 C2 H3 109.010 3.00 +72B C3 C2 H4 109.010 3.00 +72B H3 C2 H4 108.004 3.00 +72B C2 C3 S1 113.910 3.00 +72B C2 C3 H5 109.010 3.00 +72B C2 C3 H6 109.010 3.00 +72B S1 C3 H5 108.614 1.50 +72B S1 C3 H6 108.614 1.50 +72B H5 C3 H6 108.004 3.00 +72B S1 C4 C21 114.696 3.00 +72B S1 C4 H7 108.158 1.50 +72B S1 C4 H8 108.158 1.50 +72B C21 C4 H7 109.317 1.50 +72B C21 C4 H8 109.317 1.50 +72B H7 C4 H8 107.737 1.50 +72B N4 C5 H9 110.041 1.50 +72B N4 C5 H10 110.041 1.50 +72B N4 C5 H11 110.041 1.50 +72B H9 C5 H10 109.325 3.00 +72B H9 C5 H11 109.325 3.00 +72B H10 C5 H11 109.325 3.00 +72B C3 S1 C4 102.047 3.00 +72B C23 S2 C22 102.047 3.00 +72B C2 S3 C24 102.179 2.56 +72B C1 S4 H12 99.186 3.00 +72B C25 O3 C15 117.328 1.50 +72B C21 N4 C5 113.792 1.50 +72B C21 N4 H14 109.362 3.00 +72B C5 N4 H14 108.386 3.00 +72B C10 N5 C9 111.136 1.50 +72B C10 N5 H16 124.685 1.50 +72B C9 N5 H16 124.179 3.00 +72B C7 C6 C27 120.420 1.50 +72B C7 C6 H17 119.400 1.50 +72B C27 C6 H17 120.180 1.50 +72B C8 C7 C20 117.689 1.50 +72B C8 C7 C6 123.076 1.50 +72B C20 C7 C6 119.235 2.14 +72B C9 C8 C11 107.887 2.09 +72B C9 C8 C7 131.416 1.50 +72B C11 C8 C7 120.697 3.00 +72B N5 C9 O1 124.604 1.50 +72B N5 C9 C8 106.743 1.50 +72B O1 C9 C8 128.654 1.50 +72B O2 C10 N5 125.320 2.97 +72B O2 C10 C11 128.332 1.50 +72B N5 C10 C11 106.348 1.50 +72B C10 C11 C12 131.668 1.50 +72B C10 C11 C8 107.887 2.09 +72B C12 C11 C8 120.445 1.92 +72B C11 C12 C13 132.204 3.00 +72B C11 C12 C19 120.121 3.00 +72B C13 C12 C19 107.675 3.00 +72B C14 C13 C12 132.585 1.94 +72B C14 C13 C18 119.794 1.50 +72B C12 C13 C18 107.621 3.00 +72B C15 C14 C13 118.822 1.50 +72B C15 C14 H18 120.650 1.50 +72B C13 C14 H18 120.528 1.50 +72B O3 C15 C14 122.854 3.00 +72B O3 C15 C16 116.073 3.00 +72B C14 C15 C16 121.074 1.50 +72B C15 C16 C17 121.180 1.50 +72B C15 C16 H19 119.342 1.50 +72B C17 C16 H19 119.477 1.50 +72B C16 C17 C18 118.435 1.50 +72B C16 C17 H20 120.787 1.50 +72B C18 C17 H20 120.778 1.50 +72B C13 C18 C17 120.695 1.50 +72B C13 C18 N1 109.982 3.00 +72B C17 C18 N1 129.322 1.53 +72B C12 C19 N1 108.793 2.03 +72B C12 C19 C20 121.638 1.50 +72B N1 C19 C20 129.570 3.00 +72B C19 C20 C7 119.410 1.96 +72B C19 C20 N2 119.303 1.59 +72B C7 C20 N2 121.287 1.50 +72B C4 C21 C22 111.929 3.00 +72B C4 C21 N4 109.110 3.00 +72B C4 C21 H21 107.978 1.53 +72B C22 C21 N4 109.110 3.00 +72B C22 C21 H21 107.978 1.53 +72B N4 C21 H21 108.404 1.71 +72B S2 C22 C21 114.696 3.00 +72B S2 C22 H22 108.158 1.50 +72B S2 C22 H23 108.158 1.50 +72B C21 C22 H22 109.317 1.50 +72B C21 C22 H23 109.317 1.50 +72B H22 C22 H23 107.737 1.50 +72B C24 C23 S2 113.910 3.00 +72B C24 C23 H24 109.010 3.00 +72B C24 C23 H25 109.010 3.00 +72B S2 C23 H24 108.614 1.50 +72B S2 C23 H25 108.614 1.50 +72B H24 C23 H25 108.004 3.00 +72B S3 C24 C23 113.910 3.00 +72B S3 C24 H26 108.614 1.50 +72B S3 C24 H27 108.614 1.50 +72B C23 C24 H26 109.010 3.00 +72B C23 C24 H27 109.010 3.00 +72B H26 C24 H27 108.004 3.00 +72B O3 C25 H28 109.437 1.50 +72B O3 C25 H29 109.437 1.50 +72B O3 C25 H30 109.437 1.50 +72B H28 C25 H29 109.501 1.55 +72B H28 C25 H30 109.501 1.55 +72B H29 C25 H30 109.501 1.55 +72B N2 C26 C27 122.067 1.50 +72B N2 C26 H31 118.703 1.50 +72B C27 C26 H31 119.230 1.50 +72B C6 C27 C26 119.563 1.50 +72B C6 C27 F1 121.263 1.50 +72B C26 C27 F1 119.174 1.50 +72B S1 RU S3 88.253 0.52 +72B S1 RU N1 92.28 2.778 +72B S1 RU S2 88.253 0.52 +72B S1 RU N3 92.28 2.778 +72B S1 RU N2 176.53 1.74 +72B S3 RU N1 92.28 2.778 +72B S3 RU S2 88.253 0.52 +72B S3 RU N3 176.53 1.74 +72B S3 RU N2 92.28 2.778 +72B N1 RU S2 176.53 1.74 +72B N1 RU N3 87.224 4.469 +72B N1 RU N2 87.224 4.469 +72B S2 RU N3 92.28 2.778 +72B S2 RU N2 92.28 2.778 +72B N3 RU N2 87.224 4.469 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +72B const_33 C13 C18 N1 C19 0.000 0.0 1 +72B const_87 C12 C19 N1 C18 0.000 0.0 1 +72B sp2_sp2_81 C14 C15 O3 C25 180.000 5.0 2 +72B sp3_sp3_2 H28 C25 O3 C15 -60.000 20.0 3 +72B sp3_sp3_65 C4 C21 N4 C5 180.000 10.0 3 +72B sp2_sp2_83 C8 C9 N5 C10 0.000 5.0 1 +72B sp2_sp2_86 O1 C9 N5 H16 0.000 5.0 1 +72B sp2_sp2_1 C11 C10 N5 C9 0.000 5.0 1 +72B sp2_sp2_4 O2 C10 N5 H16 0.000 5.0 1 +72B const_69 C27 C6 C7 C20 0.000 0.0 1 +72B const_72 H17 C6 C7 C8 0.000 0.0 1 +72B const_73 C26 C27 C6 C7 0.000 0.0 1 +72B const_76 F1 C27 C6 H17 0.000 0.0 1 +72B const_17 C20 C7 C8 C11 0.000 0.0 1 +72B const_20 C6 C7 C8 C9 0.000 0.0 1 +72B const_65 C19 C20 C7 C8 0.000 0.0 1 +72B const_68 N2 C20 C7 C6 0.000 0.0 1 +72B const_63 C7 C20 N2 C26 0.000 0.0 1 +72B const_89 C27 C26 N2 C20 0.000 0.0 1 +72B sp2_sp2_13 C11 C8 C9 N5 0.000 5.0 1 +72B sp2_sp2_16 C7 C8 C9 O1 0.000 5.0 1 +72B const_sp2_sp2_9 C10 C11 C8 C9 0.000 0.0 1 +72B const_12 C12 C11 C8 C7 0.000 0.0 1 +72B sp2_sp2_5 N5 C10 C11 C8 0.000 5.0 1 +72B sp2_sp2_8 O2 C10 C11 C12 0.000 5.0 1 +72B const_21 C8 C11 C12 C19 0.000 0.0 1 +72B const_24 C10 C11 C12 C13 0.000 0.0 1 +72B const_39 C19 C12 C13 C18 0.000 0.0 1 +72B const_42 C11 C12 C13 C14 0.000 0.0 1 +72B const_25 C11 C12 C19 C20 0.000 0.0 1 +72B const_28 C13 C12 C19 N1 0.000 0.0 1 +72B const_43 C18 C13 C14 C15 0.000 0.0 1 +72B const_46 C12 C13 C14 H18 0.000 0.0 1 +72B const_35 C14 C13 C18 C17 0.000 0.0 1 +72B const_38 C12 C13 C18 N1 0.000 0.0 1 +72B const_47 C13 C14 C15 C16 0.000 0.0 1 +72B const_50 H18 C14 C15 O3 0.000 0.0 1 +72B const_51 C14 C15 C16 C17 0.000 0.0 1 +72B const_54 O3 C15 C16 H19 0.000 0.0 1 +72B const_55 C15 C16 C17 C18 0.000 0.0 1 +72B const_58 H19 C16 C17 H20 0.000 0.0 1 +72B const_59 C16 C17 C18 C13 0.000 0.0 1 +72B const_62 H20 C17 C18 N1 0.000 0.0 1 +72B sp3_sp3_26 N3 C1 S4 H12 180.000 10.0 3 +72B const_29 C12 C19 C20 C7 0.000 0.0 1 +72B const_32 N1 C19 C20 N2 0.000 0.0 1 +72B sp3_sp3_53 C4 C21 C22 S2 180.000 10.0 3 +72B sp3_sp3_29 S2 C23 C24 S3 180.000 10.0 3 +72B const_77 N2 C26 C27 C6 0.000 0.0 1 +72B const_80 H31 C26 C27 F1 0.000 0.0 1 +72B sp3_sp3_8 S3 C2 C3 S1 180.000 10.0 3 +72B sp3_sp3_5 C3 C2 S3 C24 180.000 10.0 3 +72B sp3_sp3_20 C2 C3 S1 C4 180.000 10.0 3 +72B sp3_sp3_41 C22 C21 C4 S1 60.000 10.0 3 +72B sp3_sp3_23 C21 C4 S1 C3 180.000 10.0 3 +72B sp3_sp3_68 H9 C5 N4 C21 180.000 10.0 3 +72B sp3_sp3_50 C21 C22 S2 C23 180.000 10.0 3 +72B sp3_sp3_47 C24 C23 S2 C22 180.000 10.0 3 +72B sp3_sp3_17 C23 C24 S3 C2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +72B chir_1 C21 N4 C4 C22 both +72B chir_2 N4 C21 C5 H14 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +72B plan-1 C11 0.020 +72B plan-1 C12 0.020 +72B plan-1 C13 0.020 +72B plan-1 C14 0.020 +72B plan-1 C17 0.020 +72B plan-1 C18 0.020 +72B plan-1 C19 0.020 +72B plan-1 C20 0.020 +72B plan-1 N1 0.020 +72B plan-2 C19 0.020 +72B plan-2 C20 0.020 +72B plan-2 C26 0.020 +72B plan-2 C27 0.020 +72B plan-2 C6 0.020 +72B plan-2 C7 0.020 +72B plan-2 C8 0.020 +72B plan-2 F1 0.020 +72B plan-2 H17 0.020 +72B plan-2 H31 0.020 +72B plan-2 N2 0.020 +72B plan-3 C10 0.020 +72B plan-3 C11 0.020 +72B plan-3 C12 0.020 +72B plan-3 C13 0.020 +72B plan-3 C19 0.020 +72B plan-3 C20 0.020 +72B plan-3 C6 0.020 +72B plan-3 C7 0.020 +72B plan-3 C8 0.020 +72B plan-3 C9 0.020 +72B plan-3 N1 0.020 +72B plan-3 N2 0.020 +72B plan-4 C12 0.020 +72B plan-4 C13 0.020 +72B plan-4 C14 0.020 +72B plan-4 C15 0.020 +72B plan-4 C16 0.020 +72B plan-4 C17 0.020 +72B plan-4 C18 0.020 +72B plan-4 H18 0.020 +72B plan-4 H19 0.020 +72B plan-4 H20 0.020 +72B plan-4 N1 0.020 +72B plan-4 O3 0.020 +72B plan-5 C10 0.020 +72B plan-5 C9 0.020 +72B plan-5 H16 0.020 +72B plan-5 N5 0.020 +72B plan-6 C8 0.020 +72B plan-6 C9 0.020 +72B plan-6 N5 0.020 +72B plan-6 O1 0.020 +72B plan-7 C10 0.020 +72B plan-7 C11 0.020 +72B plan-7 N5 0.020 +72B plan-7 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +72B ring-1 N1 YES +72B ring-1 C12 YES +72B ring-1 C13 YES +72B ring-1 C18 YES +72B ring-1 C19 YES +72B ring-2 N5 NO +72B ring-2 C8 NO +72B ring-2 C9 NO +72B ring-2 C10 NO +72B ring-2 C11 NO +72B ring-3 N2 YES +72B ring-3 C6 YES +72B ring-3 C7 YES +72B ring-3 C20 YES +72B ring-3 C26 YES +72B ring-3 C27 YES +72B ring-4 C7 YES +72B ring-4 C8 YES +72B ring-4 C11 YES +72B ring-4 C12 YES +72B ring-4 C19 YES +72B ring-4 C20 YES +72B ring-5 C13 YES +72B ring-5 C14 YES +72B ring-5 C15 YES +72B ring-5 C16 YES +72B ring-5 C17 YES +72B ring-5 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +72B acedrg 289 "dictionary generator" +72B acedrg_database 12 "data source" +72B rdkit 2019.09.1 "Chemoinformatics tool" +72B servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +72B servalcat 0.4.62 'optimization tool' diff --git a/7/73M.cif b/7/73M.cif index 58324a32d0..50754ccc1a 100644 --- a/7/73M.cif +++ b/7/73M.cif @@ -7,28 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -73M 73M 'bis(azanyl)-chloranyl-oxidanyl-plati' NON-POLYMER 10 5 . +73M 73M bis(azanyl)-chloranyl-oxidanyl-platinum NON-POLYMER 9 4 . data_comp_73M + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -73M CL1 CL CL 0.000 0.009 0.010 -0.001 -73M PT1 PT PT 0.000 -2.351 -0.005 -0.011 -73M O2 O OH1 0.000 -3.020 0.755 -1.735 -73M H5 H H 0.000 -2.743 1.667 -1.897 -73M N2 N NT2 0.000 -3.037 -1.970 0.190 -73M H4 H H 0.000 -3.550 -2.088 1.050 -73M H3 H H 0.000 -2.761 -2.532 -0.602 -73M N1 N NT2 0.000 -3.068 1.140 1.583 -73M H2 H H 0.000 -3.684 0.598 2.170 -73M H1 H H 0.000 -2.701 2.079 1.549 +73M PT1 PT1 PT PT 4.00 38.184 -17.994 -0.861 +73M N1 N1 N N -1 38.390 -17.628 -2.806 +73M N2 N2 N N -1 36.784 -19.318 -1.357 +73M O2 O2 O O -1 37.901 -18.272 1.109 +73M CL1 CL1 CL CL -1 39.969 -17.205 -0.422 +73M H1 H1 H H 0 37.769 -17.043 -3.066 +73M H2 H2 H H 0 39.193 -17.270 -2.958 +73M H3 H3 H H 0 36.082 -18.892 -1.705 +73M H4 H4 H H 0 37.108 -19.877 -1.972 +73M H5 H5 H H 0 37.059 -18.405 1.264 loop_ _chem_comp_tree.comp_id @@ -37,34 +39,49 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 73M CL1 n/a PT1 START -73M PT1 CL1 N1 . -73M O2 PT1 H5 . -73M H5 O2 . . -73M N2 PT1 H3 . -73M H4 N2 . . -73M H3 N2 . . -73M N1 PT1 H1 . -73M H2 N1 . . -73M H1 N1 . END +73M PT1 CL1 N1 . +73M O2 PT1 H5 . +73M H5 O2 . . +73M N2 PT1 H3 . +73M H4 N2 . . +73M H3 N2 . . +73M N1 PT1 H1 . +73M H2 N1 . . +73M H1 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +73M N1 N(H)2 +73M N2 N(H)2 +73M O2 O(H) +73M CL1 Cl +73M H1 H(NH) +73M H2 H(NH) +73M H3 H(NH) +73M H4 H(NH) +73M H5 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -73M N1 PT1 single 2.090 0.020 2.090 0.020 -73M N2 PT1 single 2.090 0.020 2.090 0.020 -73M PT1 CL1 single 2.361 0.020 2.361 0.020 -73M O2 PT1 single 1.999 0.020 1.999 0.020 -73M H1 N1 single 1.036 0.016 0.914 0.007 -73M H2 N1 single 1.036 0.016 0.914 0.007 -73M H3 N2 single 1.036 0.016 0.914 0.007 -73M H4 N2 single 1.036 0.016 0.914 0.007 -73M H5 O2 single 0.970 0.012 0.839 0.014 +73M N1 PT1 SING n 1.99 0.03 1.99 0.03 +73M PT1 N2 SING n 1.99 0.03 1.99 0.03 +73M PT1 CL1 SING n 2.0 0.01 2.0 0.01 +73M PT1 O2 SING n 2.01 0.02 2.01 0.02 +73M N1 H1 SINGLE n 1.013 0.0120 0.892 0.0200 +73M N1 H2 SINGLE n 1.013 0.0120 0.892 0.0200 +73M N2 H3 SINGLE n 1.013 0.0120 0.892 0.0200 +73M N2 H4 SINGLE n 1.013 0.0120 0.892 0.0200 +73M O2 H5 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,40 +90,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -73M CL1 PT1 O2 109.459 3.000 -73M CL1 PT1 N2 109.455 3.000 -73M CL1 PT1 N1 109.450 3.000 -73M O2 PT1 N2 109.496 3.000 -73M O2 PT1 N1 109.492 3.000 -73M N2 PT1 N1 109.475 3.000 -73M PT1 O2 H5 114.062 3.000 -73M PT1 N2 H4 111.026 3.000 -73M PT1 N2 H3 110.984 3.000 -73M H4 N2 H3 110.972 3.000 -73M PT1 N1 H2 110.996 3.000 -73M PT1 N1 H1 111.053 3.000 -73M H2 N1 H1 110.977 3.000 +73M PT1 N1 H1 109.47 5.0 +73M PT1 N1 H2 109.47 5.0 +73M PT1 N2 H3 109.47 5.0 +73M PT1 N2 H4 109.47 5.0 +73M PT1 O2 H5 109.47 5.0 +73M H1 N1 H2 108.363 3.00 +73M H3 N2 H4 108.363 3.00 +73M O2 PT1 N2 93.03 5.096 +73M O2 PT1 N1 176.626 2.508 +73M N2 PT1 N1 87.217 6.535 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -73M var_1 CL1 PT1 O2 H5 -60.042 20.000 3 -73M var_2 CL1 PT1 N2 H3 -63.978 20.000 3 -73M var_3 CL1 PT1 N1 H1 56.074 20.000 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +73M acedrg 289 "dictionary generator" +73M acedrg_database 12 "data source" +73M rdkit 2019.09.1 "Chemoinformatics tool" +73M servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -73M chir_01 PT1 CL1 O2 N2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +73M servalcat 0.4.62 'optimization tool' diff --git a/7/76R.cif b/7/76R.cif new file mode 100644 index 0000000000..5572205918 --- /dev/null +++ b/7/76R.cif @@ -0,0 +1,642 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +76R 76R . NON-POLYMER 80 48 . + +data_comp_76R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +76R MN MN MN MN 2.00 -3.200 -24.168 49.727 +76R O2D O2D O OC -1 2.543 -29.642 50.445 +76R CGD CGD C C 0 1.527 -29.105 49.957 +76R O1D O1D O O 0 1.528 -28.432 48.905 +76R CBD CBD C CH2 0 0.201 -29.282 50.692 +76R CAD CAD C CH2 0 -0.054 -28.282 51.817 +76R C3D C3D C CR5 0 -0.440 -26.902 51.347 +76R C2D C2D C CR5 0 0.388 -25.825 51.196 +76R CMD CMD C CH3 0 1.870 -25.803 51.470 +76R C4D C4D C CR5 0 -1.713 -26.492 51.000 +76R CHA CHA C C1 0 -2.883 -27.257 50.968 +76R ND ND N NRD5 0 -1.672 -25.198 50.599 +76R C1D C1D C CR5 0 -0.381 -24.787 50.726 +76R CHD CHD C C1 0 0.006 -23.472 50.442 +76R NB NB N NRD5 0 -4.732 -23.145 48.856 +76R C4B C4B C CR5 0 -4.802 -21.795 48.726 +76R C3B C3B C CR5 0 -5.835 -21.473 47.869 +76R O2B O2B O O 0 -6.780 -17.040 48.297 +76R CGB CGB C C 0 -7.566 -17.958 47.979 +76R O1B O1B O OC -1 -8.628 -17.781 47.347 +76R CBB CBB C CH2 0 -7.204 -19.383 48.388 +76R CAB CAB C CH2 0 -6.229 -20.081 47.445 +76R C2B C2B C CR5 0 -6.437 -22.642 47.502 +76R CMB CMB C CH3 0 -7.632 -22.762 46.592 +76R C1B C1B C CR5 0 -5.750 -23.665 48.116 +76R CHB CHB C C1 0 -5.999 -25.045 48.062 +76R NC NC N NRD5 -1 -2.097 -22.456 49.818 +76R C4C C4C C CR5 0 -0.818 -22.359 50.255 +76R C3C C3C C CR5 0 -0.536 -21.040 50.549 +76R CAC CAC C CH2 0 0.762 -20.512 51.104 +76R CBC CBC C CH2 0 0.829 -20.546 52.628 +76R CGC CGC C C 0 1.936 -19.691 53.237 +76R O2C O2C O O 0 2.994 -20.259 53.583 +76R O1C O1C O OC -1 1.728 -18.465 53.360 +76R C2C C2C C CR5 0 -1.651 -20.311 50.247 +76R CMC CMC C CH3 0 -1.792 -18.817 50.387 +76R C1C C1C C CR5 0 -2.600 -21.193 49.788 +76R CHC CHC C C1 0 -3.894 -20.921 49.331 +76R NA NA N NRD5 -1 -4.273 -25.889 49.531 +76R C1A C1A C CR5 0 -4.017 -27.058 50.174 +76R C4A C4A C CR5 0 -5.420 -26.071 48.823 +76R C3A C3A C CR5 0 -5.885 -27.348 49.026 +76R CMA CMA C CH3 0 -7.133 -27.964 48.446 +76R C2A C2A C CR5 0 -5.005 -27.973 49.864 +76R CAA CAA C CH2 0 -5.086 -29.395 50.358 +76R CBA CBA C CH2 0 -4.330 -30.390 49.483 +76R CGA CGA C C 0 -4.589 -31.857 49.816 +76R O1A O1A O OC -1 -3.910 -32.380 50.724 +76R O2A O2A O O 0 -5.467 -32.459 49.163 +76R HBD1 HBD1 H H 0 0.172 -30.192 51.068 +76R HBD2 HBD2 H H 0 -0.531 -29.212 50.036 +76R HAD1 HAD1 H H 0 0.748 -28.233 52.380 +76R HAD2 HAD2 H H 0 -0.767 -28.637 52.392 +76R HMD3 HMD3 H H 0 2.064 -26.292 52.286 +76R HMD1 HMD1 H H 0 2.179 -24.890 51.577 +76R HMD2 HMD2 H H 0 2.343 -26.216 50.729 +76R HHA HHA H H 0 -2.854 -28.068 51.455 +76R HHD HHD H H 0 0.932 -23.290 50.495 +76R HBB2 HBB2 H H 0 -6.811 -19.360 49.291 +76R HBB1 HBB1 H H 0 -8.032 -19.914 48.439 +76R HAB2 HAB2 H H 0 -6.624 -20.105 46.547 +76R HAB1 HAB1 H H 0 -5.421 -19.526 47.370 +76R HMB1 HMB1 H H 0 -7.714 -23.671 46.262 +76R HMB2 HMB2 H H 0 -7.531 -22.167 45.832 +76R HMB3 HMB3 H H 0 -8.438 -22.525 47.080 +76R HHB HHB H H 0 -6.702 -25.311 47.489 +76R HAC1 HAC1 H H 0 0.904 -19.588 50.802 +76R HAC2 HAC2 H H 0 1.510 -21.038 50.745 +76R HBC1 HBC1 H H 0 0.959 -21.479 52.918 +76R HBC2 HBC2 H H 0 -0.035 -20.242 52.991 +76R HMC3 HMC3 H H 0 -1.328 -18.512 51.183 +76R HMC1 HMC1 H H 0 -2.729 -18.576 50.465 +76R HMC2 HMC2 H H 0 -1.413 -18.380 49.608 +76R HHC HHC H H 0 -4.161 -20.013 49.353 +76R HMA1 HMA1 H H 0 -6.976 -28.898 48.235 +76R HMA2 HMA2 H H 0 -7.386 -27.502 47.631 +76R HMA3 HMA3 H H 0 -7.857 -27.898 49.089 +76R HAA2 HAA2 H H 0 -4.729 -29.445 51.271 +76R HAA1 HAA1 H H 0 -6.026 -29.675 50.414 +76R HBA2 HBA2 H H 0 -4.575 -30.235 48.542 +76R HBA1 HBA1 H H 0 -3.364 -30.216 49.569 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +76R O2D O(CCO) +76R CGD C(CCHH)(O)2 +76R O1D O(CCO) +76R CBD C(CC[5a]HH)(COO)(H)2 +76R CAD C(C[5a]C[5a]2)(CCHH)(H)2 +76R C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +76R C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +76R CMD C(C[5a]C[5a]2)(H)3 +76R C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R CHA C(C[5a]C[5a]N[5a])2(H) +76R ND N[5a](C[5a]C[5a]C)2{2|C<4>} +76R C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R CHD C(C[5a]C[5a]N[5a])2(H) +76R NB N[5a](C[5a]C[5a]C)2{2|C<4>} +76R C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +76R O2B O(CCO) +76R CGB C(CCHH)(O)2 +76R O1B O(CCO) +76R CBB C(CC[5a]HH)(COO)(H)2 +76R CAB C(C[5a]C[5a]2)(CCHH)(H)2 +76R C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +76R CMB C(C[5a]C[5a]2)(H)3 +76R C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R CHB C(C[5a]C[5a]N[5a])2(H) +76R NC N[5a](C[5a]C[5a]C)2{2|C<4>} +76R C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +76R CAC C(C[5a]C[5a]2)(CCHH)(H)2 +76R CBC C(CC[5a]HH)(COO)(H)2 +76R CGC C(CCHH)(O)2 +76R O2C O(CCO) +76R O1C O(CCO) +76R C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +76R CMC C(C[5a]C[5a]2)(H)3 +76R C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R CHC C(C[5a]C[5a]N[5a])2(H) +76R NA N[5a](C[5a]C[5a]C)2{2|C<4>} +76R C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +76R C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +76R CMA C(C[5a]C[5a]2)(H)3 +76R C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +76R CAA C(C[5a]C[5a]2)(CCHH)(H)2 +76R CBA C(CC[5a]HH)(COO)(H)2 +76R CGA C(CCHH)(O)2 +76R O1A O(CCO) +76R O2A O(CCO) +76R HBD1 H(CCCH) +76R HBD2 H(CCCH) +76R HAD1 H(CC[5a]CH) +76R HAD2 H(CC[5a]CH) +76R HMD3 H(CC[5a]HH) +76R HMD1 H(CC[5a]HH) +76R HMD2 H(CC[5a]HH) +76R HHA H(CC[5a]2) +76R HHD H(CC[5a]2) +76R HBB2 H(CCCH) +76R HBB1 H(CCCH) +76R HAB2 H(CC[5a]CH) +76R HAB1 H(CC[5a]CH) +76R HMB1 H(CC[5a]HH) +76R HMB2 H(CC[5a]HH) +76R HMB3 H(CC[5a]HH) +76R HHB H(CC[5a]2) +76R HAC1 H(CC[5a]CH) +76R HAC2 H(CC[5a]CH) +76R HBC1 H(CCCH) +76R HBC2 H(CCCH) +76R HMC3 H(CC[5a]HH) +76R HMC1 H(CC[5a]HH) +76R HMC2 H(CC[5a]HH) +76R HHC H(CC[5a]2) +76R HMA1 H(CC[5a]HH) +76R HMA2 H(CC[5a]HH) +76R HMA3 H(CC[5a]HH) +76R HAA2 H(CC[5a]CH) +76R HAA1 H(CC[5a]CH) +76R HBA2 H(CCCH) +76R HBA1 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +76R NB MN SING n 1.97 0.04 1.97 0.04 +76R NA MN SING n 1.97 0.04 1.97 0.04 +76R MN NC SING n 1.97 0.04 1.97 0.04 +76R MN ND SING n 1.97 0.04 1.97 0.04 +76R C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +76R C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 +76R C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +76R C3B CAB SINGLE n 1.502 0.0100 1.502 0.0100 +76R CBB CAB SINGLE n 1.526 0.0100 1.526 0.0100 +76R O2B CGB DOUBLE n 1.249 0.0161 1.249 0.0161 +76R C4B C3B SINGLE y 1.374 0.0147 1.374 0.0147 +76R C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +76R CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +76R NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +76R C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +76R NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +76R C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +76R C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +76R NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +76R C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +76R CGB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +76R CGB O1B SINGLE n 1.249 0.0161 1.249 0.0161 +76R C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +76R CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +76R C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +76R CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +76R CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +76R C2C C1C DOUBLE y 1.361 0.0165 1.361 0.0165 +76R NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +76R NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +76R C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +76R C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +76R CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +76R C3C C2C SINGLE y 1.361 0.0149 1.361 0.0149 +76R NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +76R CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +76R C4C C3C DOUBLE y 1.374 0.0147 1.374 0.0147 +76R C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +76R CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +76R CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +76R C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +76R ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +76R C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +76R C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +76R CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +76R C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +76R C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +76R CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +76R CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +76R O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +76R CBC CGC SINGLE n 1.526 0.0100 1.526 0.0100 +76R C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +76R CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +76R C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +76R CGC O2C DOUBLE n 1.249 0.0161 1.249 0.0161 +76R CGC O1C SINGLE n 1.249 0.0161 1.249 0.0161 +76R CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +76R CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +76R CBB HBB2 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CBB HBB1 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CAB HAB2 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CAB HAB1 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +76R CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +76R CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +76R CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +76R CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +76R CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +76R O1D CGD CBD 117.968 3.00 +76R O1D CGD O2D 124.063 1.82 +76R CBD CGD O2D 117.968 3.00 +76R CGD CBD CAD 114.716 3.00 +76R CGD CBD HBD1 108.586 1.50 +76R CGD CBD HBD2 108.586 1.50 +76R CAD CBD HBD1 108.790 1.50 +76R CAD CBD HBD2 108.790 1.50 +76R HBD1 CBD HBD2 107.505 1.50 +76R CBD CAD C3D 113.932 3.00 +76R CBD CAD HAD1 108.631 1.50 +76R CBD CAD HAD2 108.631 1.50 +76R C3D CAD HAD1 109.001 1.50 +76R C3D CAD HAD2 109.001 1.50 +76R HAD1 CAD HAD2 107.419 2.31 +76R C4D C3D C2D 108.632 3.00 +76R C4D C3D CAD 125.377 3.00 +76R C2D C3D CAD 125.990 1.50 +76R C1D C2D C3D 108.632 3.00 +76R C1D C2D CMD 126.624 1.50 +76R C3D C2D CMD 124.744 3.00 +76R C2D CMD HMD3 109.572 1.50 +76R C2D CMD HMD1 109.572 1.50 +76R C2D CMD HMD2 109.572 1.50 +76R HMD3 CMD HMD1 109.322 1.87 +76R HMD3 CMD HMD2 109.322 1.87 +76R HMD1 CMD HMD2 109.322 1.87 +76R ND C4D CHA 122.751 3.00 +76R ND C4D C3D 108.743 1.50 +76R CHA C4D C3D 128.506 3.00 +76R C1A CHA C4D 124.237 3.00 +76R C1A CHA HHA 117.882 3.00 +76R C4D CHA HHA 117.882 3.00 +76R C4D ND C1D 105.249 3.00 +76R ND C1D CHD 122.751 3.00 +76R ND C1D C2D 108.743 1.50 +76R CHD C1D C2D 128.506 3.00 +76R C4C CHD C1D 124.237 3.00 +76R C4C CHD HHD 117.882 3.00 +76R C1D CHD HHD 117.882 3.00 +76R C1B NB C4B 105.249 3.00 +76R C3B C4B NB 108.743 1.50 +76R C3B C4B CHC 128.506 3.00 +76R NB C4B CHC 122.751 3.00 +76R C2B C3B CAB 125.990 1.50 +76R C2B C3B C4B 108.632 3.00 +76R CAB C3B C4B 125.377 3.00 +76R O2B CGB CBB 117.968 3.00 +76R O2B CGB O1B 124.063 1.82 +76R CBB CGB O1B 117.968 3.00 +76R CAB CBB CGB 114.716 3.00 +76R CAB CBB HBB2 108.790 1.50 +76R CAB CBB HBB1 108.790 1.50 +76R CGB CBB HBB2 108.586 1.50 +76R CGB CBB HBB1 108.586 1.50 +76R HBB2 CBB HBB1 107.505 1.50 +76R C3B CAB CBB 113.932 3.00 +76R C3B CAB HAB2 109.001 1.50 +76R C3B CAB HAB1 109.001 1.50 +76R CBB CAB HAB2 108.631 1.50 +76R CBB CAB HAB1 108.631 1.50 +76R HAB2 CAB HAB1 107.419 2.31 +76R CMB C2B C3B 124.744 3.00 +76R CMB C2B C1B 126.624 1.50 +76R C3B C2B C1B 108.632 3.00 +76R C2B CMB HMB1 109.572 1.50 +76R C2B CMB HMB2 109.572 1.50 +76R C2B CMB HMB3 109.572 1.50 +76R HMB1 CMB HMB2 109.322 1.87 +76R HMB1 CMB HMB3 109.322 1.87 +76R HMB2 CMB HMB3 109.322 1.87 +76R C2B C1B CHB 128.506 3.00 +76R C2B C1B NB 108.743 1.50 +76R CHB C1B NB 122.751 3.00 +76R C1B CHB C4A 124.237 3.00 +76R C1B CHB HHB 117.882 3.00 +76R C4A CHB HHB 117.882 3.00 +76R C1C NC C4C 105.249 3.00 +76R NC C4C C3C 108.743 1.50 +76R NC C4C CHD 122.751 3.00 +76R C3C C4C CHD 128.506 3.00 +76R C2C C3C C4C 108.632 3.00 +76R C2C C3C CAC 125.990 1.50 +76R C4C C3C CAC 125.377 3.00 +76R C3C CAC CBC 113.932 3.00 +76R C3C CAC HAC1 109.001 1.50 +76R C3C CAC HAC2 109.001 1.50 +76R CBC CAC HAC1 108.631 1.50 +76R CBC CAC HAC2 108.631 1.50 +76R HAC1 CAC HAC2 107.419 2.31 +76R CAC CBC CGC 114.716 3.00 +76R CAC CBC HBC1 108.790 1.50 +76R CAC CBC HBC2 108.790 1.50 +76R CGC CBC HBC1 108.586 1.50 +76R CGC CBC HBC2 108.586 1.50 +76R HBC1 CBC HBC2 107.505 1.50 +76R CBC CGC O2C 117.968 3.00 +76R CBC CGC O1C 117.968 3.00 +76R O2C CGC O1C 124.063 1.82 +76R CMC C2C C1C 126.624 1.50 +76R CMC C2C C3C 124.744 3.00 +76R C1C C2C C3C 108.632 3.00 +76R C2C CMC HMC3 109.572 1.50 +76R C2C CMC HMC1 109.572 1.50 +76R C2C CMC HMC2 109.572 1.50 +76R HMC3 CMC HMC1 109.322 1.87 +76R HMC3 CMC HMC2 109.322 1.87 +76R HMC1 CMC HMC2 109.322 1.87 +76R CHC C1C C2C 128.506 3.00 +76R CHC C1C NC 122.751 3.00 +76R C2C C1C NC 108.743 1.50 +76R C4B CHC C1C 124.237 3.00 +76R C4B CHC HHC 117.882 3.00 +76R C1C CHC HHC 117.882 3.00 +76R C4A NA C1A 105.249 3.00 +76R NA C1A C2A 108.743 1.50 +76R NA C1A CHA 122.751 3.00 +76R C2A C1A CHA 128.506 3.00 +76R CHB C4A C3A 128.506 3.00 +76R CHB C4A NA 122.751 3.00 +76R C3A C4A NA 108.743 1.50 +76R CMA C3A C4A 126.624 1.50 +76R CMA C3A C2A 124.744 3.00 +76R C4A C3A C2A 108.632 3.00 +76R C3A CMA HMA1 109.572 1.50 +76R C3A CMA HMA2 109.572 1.50 +76R C3A CMA HMA3 109.572 1.50 +76R HMA1 CMA HMA2 109.322 1.87 +76R HMA1 CMA HMA3 109.322 1.87 +76R HMA2 CMA HMA3 109.322 1.87 +76R C3A C2A CAA 125.990 1.50 +76R C3A C2A C1A 108.632 3.00 +76R CAA C2A C1A 125.377 3.00 +76R CBA CAA C2A 113.932 3.00 +76R CBA CAA HAA2 108.631 1.50 +76R CBA CAA HAA1 108.631 1.50 +76R C2A CAA HAA2 109.001 1.50 +76R C2A CAA HAA1 109.001 1.50 +76R HAA2 CAA HAA1 107.419 2.31 +76R CGA CBA CAA 114.716 3.00 +76R CGA CBA HBA2 108.586 1.50 +76R CGA CBA HBA1 108.586 1.50 +76R CAA CBA HBA2 108.790 1.50 +76R CAA CBA HBA1 108.790 1.50 +76R HBA2 CBA HBA1 107.505 1.50 +76R O2A CGA CBA 117.968 3.00 +76R O2A CGA O1A 124.063 1.82 +76R CBA CGA O1A 117.968 3.00 +76R NB MN NA 90.0 5.0 +76R NB MN ND 180.0 5.0 +76R NB MN NC 90.0 5.0 +76R NA MN ND 90.0 5.0 +76R NA MN NC 180.0 5.0 +76R ND MN NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +76R const_49 C2D C1D ND C4D 0.000 0.0 1 +76R sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 +76R sp2_sp2_92 ND C1D CHD HHD 180.000 5.0 2 +76R sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +76R sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +76R const_63 C3B C4B NB C1B 0.000 0.0 1 +76R const_15 C2B C1B NB C4B 0.000 0.0 1 +76R const_25 C2B C3B C4B NB 0.000 0.0 1 +76R const_28 CAB C3B C4B CHC 0.000 0.0 1 +76R sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 +76R sp2_sp2_68 NB C4B CHC HHC 180.000 5.0 2 +76R sp2_sp3_8 C2B C3B CAB CBB -90.000 20.0 6 +76R const_21 C1B C2B C3B C4B 0.000 0.0 1 +76R const_24 CMB C2B C3B CAB 0.000 0.0 1 +76R sp2_sp3_20 O2B CGB CBB CAB 120.000 20.0 6 +76R sp3_sp3_1 C3B CAB CBB CGB 180.000 10.0 3 +76R sp2_sp3_50 O1D CGD CBD CAD 120.000 20.0 6 +76R sp2_sp3_1 C3B C2B CMB HMB1 150.000 20.0 6 +76R const_17 NB C1B C2B C3B 0.000 0.0 1 +76R const_20 CHB C1B C2B CMB 0.000 0.0 1 +76R sp2_sp2_55 C2B C1B CHB C4A 180.000 5.0 2 +76R sp2_sp2_58 NB C1B CHB HHB 180.000 5.0 2 +76R sp2_sp2_59 C3A C4A CHB C1B 180.000 5.0 2 +76R sp2_sp2_62 NA C4A CHB HHB 180.000 5.0 2 +76R const_75 C3C C4C NC C1C 0.000 0.0 1 +76R const_29 C2C C1C NC C4C 0.000 0.0 1 +76R const_39 C2C C3C C4C NC 0.000 0.0 1 +76R const_42 CAC C3C C4C CHD 0.000 0.0 1 +76R sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 +76R const_35 C1C C2C C3C C4C 0.000 0.0 1 +76R const_38 CMC C2C C3C CAC 0.000 0.0 1 +76R sp3_sp3_19 C3C CAC CBC CGC 180.000 10.0 3 +76R sp2_sp3_56 O2C CGC CBC CAC 120.000 20.0 6 +76R sp2_sp3_25 C1C C2C CMC HMC3 150.000 20.0 6 +76R const_31 NC C1C C2C C3C 0.000 0.0 1 +76R const_34 CHC C1C C2C CMC 0.000 0.0 1 +76R sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 +76R sp2_sp2_72 NC C1C CHC HHC 180.000 5.0 2 +76R const_73 C2A C1A NA C4A 0.000 0.0 1 +76R const_sp2_sp2_1 C3A C4A NA C1A 0.000 0.0 1 +76R const_11 NA C1A C2A C3A 0.000 0.0 1 +76R const_14 CHA C1A C2A CAA 0.000 0.0 1 +76R const_sp2_sp2_3 C2A C3A C4A NA 0.000 0.0 1 +76R const_sp2_sp2_6 CMA C3A C4A CHB 0.000 0.0 1 +76R sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 +76R sp2_sp3_13 C4A C3A CMA HMA1 150.000 20.0 6 +76R const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +76R const_10 CAA C2A C3A CMA 0.000 0.0 1 +76R sp2_sp3_38 C3A C2A CAA CBA -90.000 20.0 6 +76R sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +76R sp2_sp3_32 O2A CGA CBA CAA 120.000 20.0 6 +76R sp2_sp3_62 C4D C3D CAD CBD -90.000 20.0 6 +76R const_93 C1D C2D C3D C4D 0.000 0.0 1 +76R const_96 CMD C2D C3D CAD 0.000 0.0 1 +76R const_43 C2D C3D C4D ND 0.000 0.0 1 +76R const_46 CAD C3D C4D CHA 0.000 0.0 1 +76R const_51 ND C1D C2D C3D 0.000 0.0 1 +76R const_54 CHD C1D C2D CMD 0.000 0.0 1 +76R sp2_sp3_67 C1D C2D CMD HMD3 150.000 20.0 6 +76R const_47 C3D C4D ND C1D 0.000 0.0 1 +76R sp2_sp2_85 C3D C4D CHA C1A 180.000 5.0 2 +76R sp2_sp2_88 ND C4D CHA HHA 180.000 5.0 2 +76R sp2_sp2_77 C2A C1A CHA C4D 180.000 5.0 2 +76R sp2_sp2_80 NA C1A CHA HHA 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +76R plan-1 C1D 0.020 +76R plan-1 C2D 0.020 +76R plan-1 C3D 0.020 +76R plan-1 C4D 0.020 +76R plan-1 CAD 0.020 +76R plan-1 CHA 0.020 +76R plan-1 CHD 0.020 +76R plan-1 CMD 0.020 +76R plan-1 ND 0.020 +76R plan-2 C1B 0.020 +76R plan-2 C2B 0.020 +76R plan-2 C3B 0.020 +76R plan-2 C4B 0.020 +76R plan-2 CAB 0.020 +76R plan-2 CHB 0.020 +76R plan-2 CHC 0.020 +76R plan-2 CMB 0.020 +76R plan-2 NB 0.020 +76R plan-3 C1C 0.020 +76R plan-3 C2C 0.020 +76R plan-3 C3C 0.020 +76R plan-3 C4C 0.020 +76R plan-3 CAC 0.020 +76R plan-3 CHC 0.020 +76R plan-3 CHD 0.020 +76R plan-3 CMC 0.020 +76R plan-3 NC 0.020 +76R plan-4 C1A 0.020 +76R plan-4 C2A 0.020 +76R plan-4 C3A 0.020 +76R plan-4 C4A 0.020 +76R plan-4 CAA 0.020 +76R plan-4 CHA 0.020 +76R plan-4 CHB 0.020 +76R plan-4 CMA 0.020 +76R plan-4 NA 0.020 +76R plan-5 CBD 0.020 +76R plan-5 CGD 0.020 +76R plan-5 O1D 0.020 +76R plan-5 O2D 0.020 +76R plan-6 C1A 0.020 +76R plan-6 C4D 0.020 +76R plan-6 CHA 0.020 +76R plan-6 HHA 0.020 +76R plan-7 C1D 0.020 +76R plan-7 C4C 0.020 +76R plan-7 CHD 0.020 +76R plan-7 HHD 0.020 +76R plan-8 CBB 0.020 +76R plan-8 CGB 0.020 +76R plan-8 O1B 0.020 +76R plan-8 O2B 0.020 +76R plan-9 C1B 0.020 +76R plan-9 C4A 0.020 +76R plan-9 CHB 0.020 +76R plan-9 HHB 0.020 +76R plan-10 CBC 0.020 +76R plan-10 CGC 0.020 +76R plan-10 O1C 0.020 +76R plan-10 O2C 0.020 +76R plan-11 C1C 0.020 +76R plan-11 C4B 0.020 +76R plan-11 CHC 0.020 +76R plan-11 HHC 0.020 +76R plan-12 CBA 0.020 +76R plan-12 CGA 0.020 +76R plan-12 O1A 0.020 +76R plan-12 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +76R ring-1 C3D YES +76R ring-1 C2D YES +76R ring-1 C4D YES +76R ring-1 ND YES +76R ring-1 C1D YES +76R ring-2 NB YES +76R ring-2 C4B YES +76R ring-2 C3B YES +76R ring-2 C2B YES +76R ring-2 C1B YES +76R ring-3 NC YES +76R ring-3 C4C YES +76R ring-3 C3C YES +76R ring-3 C2C YES +76R ring-3 C1C YES +76R ring-4 NA YES +76R ring-4 C1A YES +76R ring-4 C4A YES +76R ring-4 C3A YES +76R ring-4 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +76R acedrg 290 "dictionary generator" +76R acedrg_database 12 "data source" +76R rdkit 2019.09.1 "Chemoinformatics tool" +76R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +76R servalcat 0.4.62 'optimization tool' diff --git a/7/7BU.cif b/7/7BU.cif new file mode 100644 index 0000000000..2b0c93cc6c --- /dev/null +++ b/7/7BU.cif @@ -0,0 +1,471 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7BU 7BU "[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc" NON-POLYMER 48 40 . + +data_comp_7BU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7BU ZN ZN ZN ZN 2.00 -3.021 -9.242 -19.121 +7BU NA1 NA1 N NRD5 -1 -1.031 -8.933 -18.822 +7BU NB2 NB2 N NRD5 0 -2.903 -8.268 -20.905 +7BU ND4 ND4 N NRD5 0 -3.133 -10.239 -17.350 +7BU CHA CHA C C 0 -0.702 -10.785 -17.178 +7BU CHB CHB C C 0 -0.827 -6.986 -20.373 +7BU CHC CHC C C 0 -4.942 -9.292 -21.922 +7BU CHD CHD C C 0 -5.597 -9.969 -17.047 +7BU C1A C1A C CR5 0 -0.245 -9.642 -17.986 +7BU C1B C1B C CR5 0 -1.940 -7.389 -21.248 +7BU C1C C1C C CR5 0 -5.618 -9.555 -20.641 +7BU C1D C1D C CR5 0 -4.264 -10.446 -16.646 +7BU C1FA C1FA C CT 0 0.237 -11.939 -16.876 +7BU C1FB C1FB C CT 0 -0.259 -5.580 -20.444 +7BU C1FC C1FC C CT 0 -5.427 -9.950 -23.201 +7BU C1FD C1FD C CT 0 -6.618 -9.561 -16.000 +7BU C2A C2A C CR15 0 1.014 -9.089 -18.035 +7BU C2B C2B C CR15 0 -2.199 -6.973 -22.534 +7BU C2C C2C C CR15 0 -6.956 -9.795 -20.423 +7BU C2D C2D C CR15 0 -3.927 -11.174 -15.528 +7BU C3A C3A C CR15 0 0.982 -8.059 -18.912 +7BU C3B C3B C CR15 0 -3.326 -7.595 -22.953 +7BU C3C C3C C CR15 0 -7.133 -9.988 -19.096 +7BU C3D C3D C CR15 0 -2.591 -11.390 -15.560 +7BU C4A C4A C CR5 0 -0.302 -7.957 -19.398 +7BU C4B C4B C CR5 0 -3.761 -8.413 -21.935 +7BU C4C C4C C CR5 0 -5.909 -9.851 -18.481 +7BU C4D C4D C CR5 0 -2.096 -10.811 -16.706 +7BU NC3 NC3 N NRD5 -1 -5.001 -9.591 -19.443 +7BU F21A F21A F F 0 0.893 -11.782 -15.740 +7BU F21B F21B F F 0 -1.125 -4.658 -20.828 +7BU F21C F21C F F 0 -4.470 -10.217 -24.073 +7BU F21D F21D F F 0 -7.427 -8.586 -16.378 +7BU F22A F22A F F 0 1.166 -12.146 -17.794 +7BU F22B F22B F F 0 0.758 -5.480 -21.282 +7BU F22C F22C F F 0 -6.014 -11.123 -23.026 +7BU F22D F22D F F 0 -6.097 -9.104 -14.874 +7BU F23A F23A F F 0 -0.360 -13.115 -16.778 +7BU F23B F23B F F 0 0.189 -5.115 -19.290 +7BU F23C F23C F F 0 -6.305 -9.212 -23.856 +7BU F23D F23D F F 0 -7.410 -10.557 -15.643 +7BU H2A1 H2A1 H H 0 1.774 -9.378 -17.559 +7BU H2B1 H2B1 H H 0 -1.697 -6.354 -23.037 +7BU H2C1 H2C1 H H 0 -7.634 -9.836 -21.077 +7BU H2D1 H2D1 H H 0 -4.511 -11.464 -14.848 +7BU H3A1 H3A1 H H 0 1.713 -7.506 -19.133 +7BU H3B1 H3B1 H H 0 -3.725 -7.490 -23.801 +7BU H3C1 H3C1 H H 0 -7.957 -10.169 -18.675 +7BU H3D1 H3D1 H H 0 -2.098 -11.866 -14.912 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7BU NA1 N[5a](C[5a]C[5a]C)2{2|H<1>} +7BU NB2 N[5a](C[5a]C[5a]C)2{2|H<1>} +7BU ND4 N[5a](C[5a]C[5a]C)2{2|H<1>} +7BU CHA C(C[5a]C[5a]N[5a])2(CF3) +7BU CHB C(C[5a]C[5a]N[5a])2(CF3) +7BU CHC C(C[5a]C[5a]N[5a])2(CF3) +7BU CHD C(C[5a]C[5a]N[5a])2(CF3) +7BU C1A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C1D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C1FA C(CC[5a]2)(F)3 +7BU C1FB C(CC[5a]2)(F)3 +7BU C1FC C(CC[5a]2)(F)3 +7BU C1FD C(CC[5a]2)(F)3 +7BU C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7BU C4A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C4B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU C4D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +7BU NC3 N[5a](C[5a]C[5a]C)2{2|H<1>} +7BU F21A F(CCFF) +7BU F21B F(CCFF) +7BU F21C F(CCFF) +7BU F21D F(CCFF) +7BU F22A F(CCFF) +7BU F22B F(CCFF) +7BU F22C F(CCFF) +7BU F22D F(CCFF) +7BU F23A F(CCFF) +7BU F23B F(CCFF) +7BU F23C F(CCFF) +7BU F23D F(CCFF) +7BU H2A1 H(C[5a]C[5a]2) +7BU H2B1 H(C[5a]C[5a]2) +7BU H2C1 H(C[5a]C[5a]2) +7BU H2D1 H(C[5a]C[5a]2) +7BU H3A1 H(C[5a]C[5a]2) +7BU H3B1 H(C[5a]C[5a]2) +7BU H3C1 H(C[5a]C[5a]2) +7BU H3D1 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7BU NB2 ZN SING n 2.08 0.05 2.08 0.05 +7BU NC3 ZN SING n 2.08 0.05 2.08 0.05 +7BU ZN NA1 SING n 2.08 0.05 2.08 0.05 +7BU ZN ND4 SING n 2.08 0.05 2.08 0.05 +7BU C1FC F21C SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FC F23C SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FC F22C SINGLE n 1.323 0.0200 1.323 0.0200 +7BU CHC C1FC SINGLE n 1.509 0.0147 1.509 0.0147 +7BU C2B C3B DOUBLE y 1.351 0.0167 1.351 0.0167 +7BU C3B C4B SINGLE y 1.370 0.0200 1.370 0.0200 +7BU C1B C2B SINGLE y 1.370 0.0200 1.370 0.0200 +7BU C1FB F22B SINGLE n 1.323 0.0200 1.323 0.0200 +7BU CHC C4B DOUBLE n 1.454 0.0200 1.454 0.0200 +7BU NB2 C4B SINGLE y 1.349 0.0200 1.349 0.0200 +7BU CHC C1C SINGLE n 1.454 0.0200 1.454 0.0200 +7BU C1FB F21B SINGLE n 1.323 0.0200 1.323 0.0200 +7BU NB2 C1B DOUBLE y 1.349 0.0200 1.349 0.0200 +7BU CHB C1B SINGLE n 1.454 0.0200 1.454 0.0200 +7BU CHB C1FB SINGLE n 1.509 0.0147 1.509 0.0147 +7BU C1FB F23B SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1C C2C DOUBLE y 1.370 0.0200 1.370 0.0200 +7BU C1C NC3 SINGLE y 1.349 0.0200 1.349 0.0200 +7BU CHB C4A DOUBLE n 1.454 0.0200 1.454 0.0200 +7BU C2C C3C SINGLE y 1.351 0.0167 1.351 0.0167 +7BU C3A C4A SINGLE y 1.370 0.0200 1.370 0.0200 +7BU NA1 C4A SINGLE y 1.349 0.0200 1.349 0.0200 +7BU C4C NC3 SINGLE y 1.349 0.0200 1.349 0.0200 +7BU C3C C4C DOUBLE y 1.370 0.0200 1.370 0.0200 +7BU C2A C3A DOUBLE y 1.351 0.0167 1.351 0.0167 +7BU NA1 C1A SINGLE y 1.349 0.0200 1.349 0.0200 +7BU CHD C4C SINGLE n 1.454 0.0200 1.454 0.0200 +7BU C1A C2A SINGLE y 1.370 0.0200 1.370 0.0200 +7BU CHA C1A DOUBLE n 1.454 0.0200 1.454 0.0200 +7BU ND4 C1D SINGLE y 1.349 0.0200 1.349 0.0200 +7BU ND4 C4D DOUBLE y 1.349 0.0200 1.349 0.0200 +7BU CHD C1D DOUBLE n 1.454 0.0200 1.454 0.0200 +7BU CHD C1FD SINGLE n 1.509 0.0147 1.509 0.0147 +7BU C1FA F22A SINGLE n 1.323 0.0200 1.323 0.0200 +7BU CHA C4D SINGLE n 1.454 0.0200 1.454 0.0200 +7BU CHA C1FA SINGLE n 1.509 0.0147 1.509 0.0147 +7BU C1D C2D SINGLE y 1.370 0.0200 1.370 0.0200 +7BU C3D C4D SINGLE y 1.370 0.0200 1.370 0.0200 +7BU C1FD F21D SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FD F23D SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FD F22D SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FA F23A SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C1FA F21A SINGLE n 1.323 0.0200 1.323 0.0200 +7BU C2D C3D DOUBLE y 1.351 0.0167 1.351 0.0167 +7BU C2A H2A1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C2B H2B1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C2C H2C1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C2D H2D1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C3A H3A1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C3B H3B1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C3C H3C1 SINGLE n 1.085 0.0150 0.943 0.0139 +7BU C3D H3D1 SINGLE n 1.085 0.0150 0.943 0.0139 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7BU C4A NA1 C1A 105.501 3.00 +7BU C4B NB2 C1B 105.501 3.00 +7BU C1D ND4 C4D 105.501 3.00 +7BU C1A CHA C4D 122.808 3.00 +7BU C1A CHA C1FA 118.596 3.00 +7BU C4D CHA C1FA 118.596 3.00 +7BU C1B CHB C1FB 118.596 3.00 +7BU C1B CHB C4A 122.808 3.00 +7BU C1FB CHB C4A 118.596 3.00 +7BU C1FC CHC C4B 118.596 3.00 +7BU C1FC CHC C1C 118.596 3.00 +7BU C4B CHC C1C 122.808 3.00 +7BU C4C CHD C1D 122.808 3.00 +7BU C4C CHD C1FD 118.596 3.00 +7BU C1D CHD C1FD 118.596 3.00 +7BU NA1 C1A C2A 109.152 2.03 +7BU NA1 C1A CHA 125.787 1.50 +7BU C2A C1A CHA 125.061 3.00 +7BU C2B C1B NB2 109.152 2.03 +7BU C2B C1B CHB 125.061 3.00 +7BU NB2 C1B CHB 125.787 1.50 +7BU CHC C1C C2C 125.061 3.00 +7BU CHC C1C NC3 125.787 1.50 +7BU C2C C1C NC3 109.152 2.03 +7BU ND4 C1D CHD 125.787 1.50 +7BU ND4 C1D C2D 109.152 2.03 +7BU CHD C1D C2D 125.061 3.00 +7BU F22A C1FA CHA 113.198 3.00 +7BU F22A C1FA F23A 105.426 3.00 +7BU F22A C1FA F21A 105.426 3.00 +7BU CHA C1FA F23A 113.198 3.00 +7BU CHA C1FA F21A 113.198 3.00 +7BU F23A C1FA F21A 105.426 3.00 +7BU F22B C1FB F21B 105.426 3.00 +7BU F22B C1FB CHB 113.198 3.00 +7BU F22B C1FB F23B 105.426 3.00 +7BU F21B C1FB CHB 113.198 3.00 +7BU F21B C1FB F23B 105.426 3.00 +7BU CHB C1FB F23B 113.198 3.00 +7BU F21C C1FC F23C 105.426 3.00 +7BU F21C C1FC F22C 105.426 3.00 +7BU F21C C1FC CHC 113.198 3.00 +7BU F23C C1FC F22C 105.426 3.00 +7BU F23C C1FC CHC 113.198 3.00 +7BU F22C C1FC CHC 113.198 3.00 +7BU CHD C1FD F21D 113.198 3.00 +7BU CHD C1FD F23D 113.198 3.00 +7BU CHD C1FD F22D 113.198 3.00 +7BU F21D C1FD F23D 105.426 3.00 +7BU F21D C1FD F22D 105.426 3.00 +7BU F23D C1FD F22D 105.426 3.00 +7BU C3A C2A C1A 108.097 3.00 +7BU C3A C2A H2A1 125.355 1.50 +7BU C1A C2A H2A1 126.548 1.50 +7BU C3B C2B C1B 108.097 3.00 +7BU C3B C2B H2B1 125.355 1.50 +7BU C1B C2B H2B1 126.548 1.50 +7BU C1C C2C C3C 108.097 3.00 +7BU C1C C2C H2C1 126.548 1.50 +7BU C3C C2C H2C1 125.355 1.50 +7BU C1D C2D C3D 108.097 3.00 +7BU C1D C2D H2D1 126.548 1.50 +7BU C3D C2D H2D1 125.355 1.50 +7BU C4A C3A C2A 108.097 3.00 +7BU C4A C3A H3A1 126.548 1.50 +7BU C2A C3A H3A1 125.355 1.50 +7BU C2B C3B C4B 108.097 3.00 +7BU C2B C3B H3B1 125.355 1.50 +7BU C4B C3B H3B1 126.548 1.50 +7BU C2C C3C C4C 108.097 3.00 +7BU C2C C3C H3C1 125.355 1.50 +7BU C4C C3C H3C1 126.548 1.50 +7BU C4D C3D C2D 108.097 3.00 +7BU C4D C3D H3D1 126.548 1.50 +7BU C2D C3D H3D1 125.355 1.50 +7BU CHB C4A C3A 125.061 3.00 +7BU CHB C4A NA1 125.787 1.50 +7BU C3A C4A NA1 109.152 2.03 +7BU C3B C4B CHC 125.061 3.00 +7BU C3B C4B NB2 109.152 2.03 +7BU CHC C4B NB2 125.787 1.50 +7BU NC3 C4C C3C 109.152 2.03 +7BU NC3 C4C CHD 125.787 1.50 +7BU C3C C4C CHD 125.061 3.00 +7BU ND4 C4D CHA 125.787 1.50 +7BU ND4 C4D C3D 109.152 2.03 +7BU CHA C4D C3D 125.061 3.00 +7BU C1C NC3 C4C 105.501 3.00 +7BU NA1 ZN NB2 90.000 6.000 +7BU NA1 ZN NC3 180.000 6.000 +7BU NA1 ZN ND4 90.000 6.000 +7BU NB2 ZN NC3 90.000 6.000 +7BU NB2 ZN ND4 180.000 6.000 +7BU NC3 ZN ND4 90.000 6.000 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7BU const_sp2_sp2_1 C3A C4A NA1 C1A 0.000 0.0 1 +7BU const_77 C2A C1A NA1 C4A 0.000 0.0 1 +7BU const_45 ND4 C1D C2D C3D 0.000 0.0 1 +7BU const_48 CHD C1D C2D H2D1 0.000 0.0 1 +7BU const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +7BU const_10 H2A1 C2A C3A H3A1 0.000 0.0 1 +7BU const_21 C1B C2B C3B C4B 0.000 0.0 1 +7BU const_24 H2B1 C2B C3B H3B1 0.000 0.0 1 +7BU const_33 C1C C2C C3C C4C 0.000 0.0 1 +7BU const_36 H2C1 C2C C3C H3C1 0.000 0.0 1 +7BU const_49 C1D C2D C3D C4D 0.000 0.0 1 +7BU const_52 H2D1 C2D C3D H3D1 0.000 0.0 1 +7BU const_sp2_sp2_3 C2A C3A C4A NA1 0.000 0.0 1 +7BU const_sp2_sp2_6 H3A1 C3A C4A CHB 0.000 0.0 1 +7BU const_15 C3B C4B NB2 C1B 0.000 0.0 1 +7BU const_65 C2B C1B NB2 C4B 0.000 0.0 1 +7BU const_17 C2B C3B C4B NB2 0.000 0.0 1 +7BU const_20 H3B1 C3B C4B CHC 0.000 0.0 1 +7BU const_37 C2C C3C C4C NC3 0.000 0.0 1 +7BU const_40 H3C1 C3C C4C CHD 0.000 0.0 1 +7BU const_53 C2D C3D C4D ND4 0.000 0.0 1 +7BU const_56 H3D1 C3D C4D CHA 0.000 0.0 1 +7BU const_41 C3C C4C NC3 C1C 0.000 0.0 1 +7BU const_43 C2D C1D ND4 C4D 0.000 0.0 1 +7BU const_87 C3D C4D ND4 C1D 0.000 0.0 1 +7BU sp2_sp3_19 C1A CHA C1FA F22A 0.000 20.0 6 +7BU sp2_sp2_93 C3D C4D CHA C1FA 180.000 5.0 2 +7BU sp2_sp2_96 ND4 C4D CHA C1A 180.000 5.0 2 +7BU sp2_sp2_83 C2A C1A CHA C1FA 180.000 5.0 2 +7BU sp2_sp2_86 NA1 C1A CHA C4D 180.000 5.0 2 +7BU sp2_sp3_7 C1B CHB C1FB F22B 0.000 20.0 6 +7BU sp2_sp2_73 C3A C4A CHB C1FB 180.000 5.0 2 +7BU sp2_sp2_76 NA1 C4A CHB C1B 180.000 5.0 2 +7BU sp2_sp2_67 C2B C1B CHB C1FB 180.000 5.0 2 +7BU sp2_sp2_70 NB2 C1B CHB C4A 180.000 5.0 2 +7BU sp2_sp3_1 C4B CHC C1FC F21C 0.000 20.0 6 +7BU sp2_sp2_57 C3B C4B CHC C1FC 180.000 5.0 2 +7BU sp2_sp2_60 NB2 C4B CHC C1C 180.000 5.0 2 +7BU sp2_sp2_61 C2C C1C CHC C1FC 180.000 5.0 2 +7BU sp2_sp2_64 NC3 C1C CHC C4B 180.000 5.0 2 +7BU sp2_sp2_89 C2D C1D CHD C1FD 180.000 5.0 2 +7BU sp2_sp2_92 ND4 C1D CHD C4C 180.000 5.0 2 +7BU sp2_sp3_13 C4C CHD C1FD F21D 0.000 20.0 6 +7BU sp2_sp2_79 C3C C4C CHD C1FD 180.000 5.0 2 +7BU sp2_sp2_82 NC3 C4C CHD C1D 180.000 5.0 2 +7BU const_11 NA1 C1A C2A C3A 0.000 0.0 1 +7BU const_14 CHA C1A C2A H2A1 0.000 0.0 1 +7BU const_25 NB2 C1B C2B C3B 0.000 0.0 1 +7BU const_28 CHB C1B C2B H2B1 0.000 0.0 1 +7BU const_29 NC3 C1C C2C C3C 0.000 0.0 1 +7BU const_32 CHC C1C C2C H2C1 0.000 0.0 1 +7BU const_71 C2C C1C NC3 C4C 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +7BU chir_1 C1FA F22A F23A F21A both +7BU chir_2 C1FB F22B F21B F23B both +7BU chir_3 C1FC F21C F23C F22C both +7BU chir_4 C1FD F21D F23D F22D both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7BU plan-1 C1A 0.020 +7BU plan-1 C2A 0.020 +7BU plan-1 C3A 0.020 +7BU plan-1 C4A 0.020 +7BU plan-1 CHA 0.020 +7BU plan-1 CHB 0.020 +7BU plan-1 H2A1 0.020 +7BU plan-1 H3A1 0.020 +7BU plan-1 NA1 0.020 +7BU plan-2 C1D 0.020 +7BU plan-2 C2D 0.020 +7BU plan-2 C3D 0.020 +7BU plan-2 C4D 0.020 +7BU plan-2 CHA 0.020 +7BU plan-2 CHD 0.020 +7BU plan-2 H2D1 0.020 +7BU plan-2 H3D1 0.020 +7BU plan-2 ND4 0.020 +7BU plan-3 C1B 0.020 +7BU plan-3 C2B 0.020 +7BU plan-3 C3B 0.020 +7BU plan-3 C4B 0.020 +7BU plan-3 CHB 0.020 +7BU plan-3 CHC 0.020 +7BU plan-3 H2B1 0.020 +7BU plan-3 H3B1 0.020 +7BU plan-3 NB2 0.020 +7BU plan-4 C1C 0.020 +7BU plan-4 C2C 0.020 +7BU plan-4 C3C 0.020 +7BU plan-4 C4C 0.020 +7BU plan-4 CHC 0.020 +7BU plan-4 CHD 0.020 +7BU plan-4 H2C1 0.020 +7BU plan-4 H3C1 0.020 +7BU plan-4 NC3 0.020 +7BU plan-5 C1A 0.020 +7BU plan-5 C1FA 0.020 +7BU plan-5 C4D 0.020 +7BU plan-5 CHA 0.020 +7BU plan-6 C1B 0.020 +7BU plan-6 C1FB 0.020 +7BU plan-6 C4A 0.020 +7BU plan-6 CHB 0.020 +7BU plan-7 C1C 0.020 +7BU plan-7 C1FC 0.020 +7BU plan-7 C4B 0.020 +7BU plan-7 CHC 0.020 +7BU plan-8 C1D 0.020 +7BU plan-8 C1FD 0.020 +7BU plan-8 C4C 0.020 +7BU plan-8 CHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7BU ring-1 NA1 YES +7BU ring-1 C1A YES +7BU ring-1 C2A YES +7BU ring-1 C3A YES +7BU ring-1 C4A YES +7BU ring-2 ND4 YES +7BU ring-2 C1D YES +7BU ring-2 C2D YES +7BU ring-2 C3D YES +7BU ring-2 C4D YES +7BU ring-3 NB2 YES +7BU ring-3 C1B YES +7BU ring-3 C2B YES +7BU ring-3 C3B YES +7BU ring-3 C4B YES +7BU ring-4 C1C YES +7BU ring-4 C2C YES +7BU ring-4 C3C YES +7BU ring-4 C4C YES +7BU ring-4 NC3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7BU acedrg 289 "dictionary generator" +7BU acedrg_database 12 "data source" +7BU rdkit 2019.09.1 "Chemoinformatics tool" +7BU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +7BU servalcat 0.4.62 'optimization tool' diff --git a/7/7G4.cif b/7/7G4.cif new file mode 100644 index 0000000000..5475eae32c --- /dev/null +++ b/7/7G4.cif @@ -0,0 +1,283 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7G4 7G4 ruthenocene NON-POLYMER 20 10 . + +data_comp_7G4 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7G4 RU RU RU RU 2.00 -33.668 40.792 24.859 +7G4 C11 C11 C CR15 0 -32.168 41.574 23.493 +7G4 C12 C12 C CR15 -1 -31.623 41.528 24.796 +7G4 C13 C13 C CR15 0 -31.613 40.179 25.218 +7G4 C14 C14 C CR15 0 -32.151 39.391 24.176 +7G4 C15 C15 C CR15 0 -32.495 40.253 23.109 +7G4 C16 C16 C CR15 0 -35.485 41.988 24.894 +7G4 C17 C17 C CR15 -1 -35.812 40.667 24.511 +7G4 C18 C18 C CR15 0 -35.469 39.805 25.577 +7G4 C19 C19 C CR15 0 -34.930 40.593 26.620 +7G4 C20 C20 C CR15 0 -34.940 41.942 26.198 +7G4 H1 H1 H H 0 -32.291 42.348 22.972 +7G4 H2 H2 H H 0 -31.320 42.266 25.296 +7G4 H3 H3 H H 0 -31.302 39.861 26.048 +7G4 H4 H4 H H 0 -32.262 38.457 24.189 +7G4 H5 H5 H H 0 -32.874 39.994 22.288 +7G4 H6 H6 H H 0 -35.609 42.762 24.373 +7G4 H7 H7 H H 0 -36.191 40.407 23.690 +7G4 H8 H8 H H 0 -35.580 38.870 25.591 +7G4 H9 H9 H H 0 -34.619 40.275 27.449 +7G4 H10 H10 H H 0 -34.637 42.680 26.697 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7G4 C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C18 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C19 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 C20 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +7G4 H1 H(C[5a]C[5a]2) +7G4 H2 H(C[5a]C[5a]2) +7G4 H3 H(C[5a]C[5a]2) +7G4 H4 H(C[5a]C[5a]2) +7G4 H5 H(C[5a]C[5a]2) +7G4 H6 H(C[5a]C[5a]2) +7G4 H7 H(C[5a]C[5a]2) +7G4 H8 H(C[5a]C[5a]2) +7G4 H9 H(C[5a]C[5a]2) +7G4 H10 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7G4 C11 RU SING n 2.18 0.03 2.18 0.03 +7G4 C12 RU SING n 2.18 0.03 2.18 0.03 +7G4 C13 RU SING n 2.18 0.03 2.18 0.03 +7G4 C14 RU SING n 2.18 0.03 2.18 0.03 +7G4 C15 RU SING n 2.18 0.03 2.18 0.03 +7G4 C16 RU SING n 2.18 0.03 2.18 0.03 +7G4 RU C17 SING n 2.18 0.03 2.18 0.03 +7G4 RU C18 SING n 2.18 0.03 2.18 0.03 +7G4 RU C19 SING n 2.18 0.03 2.18 0.03 +7G4 RU C20 SING n 2.18 0.03 2.18 0.03 +7G4 C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +7G4 C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C13 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +7G4 C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C16 C20 DOUBLE y 1.411 0.0182 1.411 0.0182 +7G4 C17 C18 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C18 C19 DOUBLE y 1.411 0.0182 1.411 0.0182 +7G4 C19 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +7G4 C11 H1 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C12 H2 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C13 H3 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C14 H4 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C15 H5 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C16 H6 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C17 H7 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C18 H8 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C19 H9 SINGLE n 1.085 0.0150 0.941 0.0156 +7G4 C20 H10 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7G4 C12 C11 C15 108.000 1.50 +7G4 C12 C11 H1 126.000 2.30 +7G4 C15 C11 H1 126.000 2.30 +7G4 C11 C12 C13 108.000 1.50 +7G4 C11 C12 H2 126.000 2.30 +7G4 C13 C12 H2 126.000 2.30 +7G4 C12 C13 C14 108.000 1.50 +7G4 C12 C13 H3 126.000 2.30 +7G4 C14 C13 H3 126.000 2.30 +7G4 C13 C14 C15 108.000 1.50 +7G4 C13 C14 H4 126.000 2.30 +7G4 C15 C14 H4 126.000 2.30 +7G4 C11 C15 C14 108.000 1.50 +7G4 C11 C15 H5 126.000 2.30 +7G4 C14 C15 H5 126.000 2.30 +7G4 C17 C16 C20 108.000 1.50 +7G4 C17 C16 H6 126.000 2.30 +7G4 C20 C16 H6 126.000 2.30 +7G4 C16 C17 C18 108.000 1.50 +7G4 C16 C17 H7 126.000 2.30 +7G4 C18 C17 H7 126.000 2.30 +7G4 C17 C18 C19 108.000 1.50 +7G4 C17 C18 H8 126.000 2.30 +7G4 C19 C18 H8 126.000 2.30 +7G4 C18 C19 C20 108.000 1.50 +7G4 C18 C19 H9 126.000 2.30 +7G4 C20 C19 H9 126.000 2.30 +7G4 C16 C20 C19 108.000 1.50 +7G4 C16 C20 H10 126.000 2.30 +7G4 C19 C20 H10 126.000 2.30 +7G4 C18 RU C13 126.204 5.731 +7G4 C18 RU C14 112.144 3.895 +7G4 C18 RU C15 126.204 5.731 +7G4 C18 RU C16 64.366 3.069 +7G4 C18 RU C17 38.456 3.598 +7G4 C18 RU C11 159.585 6.968 +7G4 C18 RU C12 159.585 6.968 +7G4 C18 RU C19 38.456 3.598 +7G4 C18 RU C20 64.366 3.069 +7G4 C13 RU C14 38.456 3.598 +7G4 C13 RU C15 64.366 3.069 +7G4 C13 RU C16 159.585 6.968 +7G4 C13 RU C17 159.585 6.968 +7G4 C13 RU C11 64.366 3.069 +7G4 C13 RU C12 38.456 3.598 +7G4 C13 RU C19 112.144 3.895 +7G4 C13 RU C20 126.204 5.731 +7G4 C14 RU C15 38.456 3.598 +7G4 C14 RU C16 159.585 6.968 +7G4 C14 RU C17 126.204 5.731 +7G4 C14 RU C11 64.366 3.069 +7G4 C14 RU C12 64.366 3.069 +7G4 C14 RU C19 126.204 5.731 +7G4 C14 RU C20 159.585 6.968 +7G4 C15 RU C16 126.204 5.731 +7G4 C15 RU C17 112.144 3.895 +7G4 C15 RU C11 38.456 3.598 +7G4 C15 RU C12 64.366 3.069 +7G4 C15 RU C19 159.585 6.968 +7G4 C15 RU C20 159.585 6.968 +7G4 C16 RU C17 38.456 3.598 +7G4 C16 RU C11 112.144 3.895 +7G4 C16 RU C12 126.204 5.731 +7G4 C16 RU C19 64.366 3.069 +7G4 C16 RU C20 38.456 3.598 +7G4 C17 RU C11 126.204 5.731 +7G4 C17 RU C12 159.585 6.968 +7G4 C17 RU C19 64.366 3.069 +7G4 C17 RU C20 64.366 3.069 +7G4 C11 RU C12 38.456 3.598 +7G4 C11 RU C19 159.585 6.968 +7G4 C11 RU C20 126.204 5.731 +7G4 C12 RU C19 126.204 5.731 +7G4 C12 RU C20 112.144 3.895 +7G4 C19 RU C20 38.456 3.598 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7G4 const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 +7G4 const_sp2_sp2_4 H1 C11 C12 H2 0.000 0.0 1 +7G4 const_33 C12 C11 C15 C14 0.000 0.0 1 +7G4 const_36 H1 C11 C15 H5 0.000 0.0 1 +7G4 const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +7G4 const_sp2_sp2_8 H2 C12 C13 H3 0.000 0.0 1 +7G4 const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +7G4 const_12 H3 C13 C14 H4 0.000 0.0 1 +7G4 const_13 C13 C14 C15 C11 0.000 0.0 1 +7G4 const_16 H4 C14 C15 H5 0.000 0.0 1 +7G4 const_17 C20 C16 C17 C18 0.000 0.0 1 +7G4 const_20 H6 C16 C17 H7 0.000 0.0 1 +7G4 const_37 C17 C16 C20 C19 0.000 0.0 1 +7G4 const_40 H6 C16 C20 H10 0.000 0.0 1 +7G4 const_21 C16 C17 C18 C19 0.000 0.0 1 +7G4 const_24 H7 C17 C18 H8 0.000 0.0 1 +7G4 const_25 C17 C18 C19 C20 0.000 0.0 1 +7G4 const_28 H8 C18 C19 H9 0.000 0.0 1 +7G4 const_29 C18 C19 C20 C16 0.000 0.0 1 +7G4 const_32 H9 C19 C20 H10 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7G4 plan-1 C11 0.020 +7G4 plan-1 C12 0.020 +7G4 plan-1 C13 0.020 +7G4 plan-1 C14 0.020 +7G4 plan-1 C15 0.020 +7G4 plan-1 H1 0.020 +7G4 plan-1 H2 0.020 +7G4 plan-1 H3 0.020 +7G4 plan-1 H4 0.020 +7G4 plan-1 H5 0.020 +7G4 plan-2 C16 0.020 +7G4 plan-2 C17 0.020 +7G4 plan-2 C18 0.020 +7G4 plan-2 C19 0.020 +7G4 plan-2 C20 0.020 +7G4 plan-2 H10 0.020 +7G4 plan-2 H6 0.020 +7G4 plan-2 H7 0.020 +7G4 plan-2 H8 0.020 +7G4 plan-2 H9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7G4 ring-1 C11 YES +7G4 ring-1 C12 YES +7G4 ring-1 C13 YES +7G4 ring-1 C14 YES +7G4 ring-1 C15 YES +7G4 ring-2 C16 YES +7G4 ring-2 C17 YES +7G4 ring-2 C18 YES +7G4 ring-2 C19 YES +7G4 ring-2 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7G4 acedrg 289 "dictionary generator" +7G4 acedrg_database 12 "data source" +7G4 rdkit 2019.09.1 "Chemoinformatics tool" +7G4 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +7G4 servalcat 0.4.62 'optimization tool' diff --git a/7/7HE.cif b/7/7HE.cif index ab606b2636..c8fff11f5c 100644 --- a/7/7HE.cif +++ b/7/7HE.cif @@ -7,86 +7,88 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -7HE 7HE '7-METHYL-7-DEPROPIONATEHEMIN ' NON-POLYMER 68 39 . +7HE 7HE 7-METHYL-7-DEPROPIONATEHEMIN NON-POLYMER 67 38 . data_comp_7HE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7HE O2D O OC -0.500 -7.873 0.066 0.180 -7HE CGD C C 0.000 -6.871 -0.030 0.923 -7HE O1D O OC -0.500 -6.990 -0.500 2.076 -7HE CBD C CH2 0.000 -5.521 0.421 0.428 -7HE HBD1 H H 0.000 -5.562 1.483 0.175 -7HE HBD2 H H 0.000 -5.249 -0.153 -0.460 -7HE CAD C CH2 0.000 -4.476 0.196 1.523 -7HE HAD1 H H 0.000 -4.437 -0.866 1.775 -7HE HAD2 H H 0.000 -4.750 0.770 2.411 -7HE C3D C CR5 0.000 -3.125 0.647 1.028 -7HE C2D C CR5 0.000 -2.549 1.882 1.240 -7HE CMD C CH3 0.000 -3.153 3.029 2.007 -7HE HMD3 H H 0.000 -3.787 2.651 2.766 -7HE HMD2 H H 0.000 -2.381 3.605 2.447 -7HE HMD1 H H 0.000 -3.716 3.637 1.348 -7HE C1D C CR5 0.000 -1.293 1.873 0.607 -7HE CHD C C1 0.000 -0.482 2.832 0.027 -7HE HHD H H 0.000 -0.847 3.845 0.053 -7HE C4D C CR5 0.000 -2.221 -0.115 0.266 -7HE CHA C C1 0.000 -2.337 -1.138 -0.655 -7HE HHA H H 0.000 -3.335 -1.487 -0.859 -7HE ND N NT 0.000 -1.000 0.512 0.520 -7HE FE FE FE 0.000 0.629 -0.159 0.016 -7HE NA N NT 0.000 0.039 -1.574 -1.038 -7HE C4A C CR5 0.000 0.729 -2.765 -1.171 -7HE C3A C CR5 0.000 0.097 -3.314 -2.260 -7HE CMA C CH3 0.000 0.654 -4.383 -3.164 -7HE HMA3 H H 0.000 1.311 -5.004 -2.613 -7HE HMA2 H H 0.000 -0.140 -4.966 -3.552 -7HE HMA1 H H 0.000 1.182 -3.930 -3.962 -7HE C2A C CR5 0.000 -1.171 -2.697 -2.379 -7HE CAA C CH3 0.000 -2.207 -2.991 -3.433 -7HE HAA3 H H 0.000 -2.123 -4.002 -3.738 -7HE HAA2 H H 0.000 -3.174 -2.822 -3.035 -7HE HAA1 H H 0.000 -2.053 -2.356 -4.267 -7HE C1A C CR5 0.000 -1.288 -1.781 -1.362 -7HE NC N NT 0.000 1.440 1.427 -0.517 -7HE C4C C CR5 0.000 0.771 2.633 -0.596 -7HE C3C C CR5 0.000 1.677 3.381 -1.331 -7HE CAC C C1 0.000 1.381 4.596 -2.106 -7HE HAC H H 0.000 0.560 4.603 -2.803 -7HE CBC C C2 0.000 2.128 5.686 -1.946 -7HE HBC2 H H 0.000 1.915 6.579 -2.514 -7HE HBC1 H H 0.000 2.951 5.683 -1.248 -7HE C2C C CR5 0.000 2.958 2.748 -1.193 -7HE CMC C CH3 0.000 4.249 3.210 -1.818 -7HE HMC3 H H 0.000 4.232 4.263 -1.926 -7HE HMC2 H H 0.000 5.061 2.932 -1.197 -7HE HMC1 H H 0.000 4.362 2.759 -2.770 -7HE C1C C CR5 0.000 2.799 1.662 -0.401 -7HE CHC C C1 0.000 3.645 0.823 0.457 -7HE HHC H H 0.000 4.650 1.169 0.632 -7HE NB N NT 0.000 2.066 -0.975 0.811 -7HE C4B C CR5 0.000 3.289 -0.349 1.054 -7HE C3B C CR5 0.000 3.972 -1.325 1.905 -7HE CAB C C1 0.000 5.088 -1.066 2.830 -7HE HAB H H 0.000 5.509 -1.873 3.405 -7HE CBB C C2 0.000 5.576 0.165 2.955 -7HE HBB2 H H 0.000 5.157 0.976 2.380 -7HE HBB1 H H 0.000 6.394 0.358 3.632 -7HE C2B C CR5 0.000 3.349 -2.557 1.661 -7HE CMB C CH3 0.000 3.693 -3.874 2.309 -7HE HMB3 H H 0.000 4.067 -3.701 3.285 -7HE HMB2 H H 0.000 2.824 -4.477 2.366 -7HE HMB1 H H 0.000 4.430 -4.370 1.732 -7HE C1B C CR5 0.000 2.346 -2.342 0.705 -7HE CHB C C1 0.000 1.757 -3.133 -0.267 -7HE HHB H H 0.000 2.122 -4.143 -0.345 +7HE FE FE FE FE 4.00 12.245 -6.734 12.945 +7HE CHA CHA C C1 0 10.985 -9.847 12.407 +7HE CHB CHB C C1 0 11.216 -6.882 16.212 +7HE CHC CHC C C1 0 13.255 -3.499 13.408 +7HE CHD CHD C C1 0 13.158 -6.540 9.635 +7HE NA NA N NRD5 -1 11.262 -8.170 14.148 +7HE C1A C1A C CR5 0 10.769 -9.359 13.709 +7HE C2A C2A C CR5 0 10.048 -9.941 14.725 +7HE C3A C3A C CR5 0 10.112 -9.090 15.814 +7HE C4A C4A C CR5 0 10.877 -8.010 15.444 +7HE CMA CMA C CH3 0 9.449 -9.344 17.144 +7HE CAA CAA C CH3 0 9.299 -11.249 14.700 +7HE NB NB N NRD5 -1 12.218 -5.400 14.574 +7HE C1B C1B C CR5 0 11.803 -5.661 15.837 +7HE C2B C2B C CR5 0 12.041 -4.553 16.649 +7HE C3B C3B C CR5 0 12.610 -3.541 15.836 +7HE C4B C4B C CR5 0 12.744 -4.115 14.575 +7HE CMB CMB C CH3 0 11.730 -4.434 18.117 +7HE CAB CAB C C1 0 13.096 -2.188 16.212 +7HE CBB CBB C C2 0 12.650 -1.303 17.074 +7HE NC NC N NRD5 -1 13.099 -5.239 11.715 +7HE C1C C1C C CR5 0 13.396 -3.972 12.094 +7HE C2C C2C C CR5 0 13.837 -3.246 10.992 +7HE C3C C3C C CR5 0 13.793 -4.100 9.868 +7HE C4C C4C C CR5 0 13.383 -5.341 10.357 +7HE CMC CMC C CH3 0 14.257 -1.800 10.972 +7HE CAC CAC C C1 0 14.236 -3.694 8.512 +7HE CBC CBC C C2 0 14.840 -4.360 7.561 +7HE ND ND N NRD5 -1 12.080 -7.991 11.262 +7HE C1D C1D C CR5 0 12.569 -7.763 10.014 +7HE C2D C2D C CR5 0 12.387 -8.894 9.249 +7HE C3D C3D C CR5 0 11.771 -9.828 10.036 +7HE C4D C4D C CR5 0 11.584 -9.255 11.281 +7HE CMD CMD C CH3 0 12.770 -9.095 7.805 +7HE CAD CAD C CH2 0 11.363 -11.220 9.625 +7HE CBD CBD C CH2 0 9.920 -11.333 9.142 +7HE CGD CGD C C 0 9.486 -12.748 8.771 +7HE O1D O1D O O 0 9.783 -13.173 7.635 +7HE O2D O2D O OC -1 8.856 -13.410 9.623 +7HE HHA HHA H H 0 10.654 -10.720 12.257 +7HE HHB HHB H H 0 10.974 -6.937 17.124 +7HE HHC HHC H H 0 13.546 -2.610 13.541 +7HE HHD HHD H H 0 13.431 -6.495 8.733 +7HE HMA1 HMA1 H H 0 9.807 -8.748 17.819 +7HE HMA2 HMA2 H H 0 9.611 -10.259 17.425 +7HE HMA3 HMA3 H H 0 8.492 -9.198 17.063 +7HE HAA1 HAA1 H H 0 9.483 -11.752 15.510 +7HE HAA2 HAA2 H H 0 9.574 -11.781 13.938 +7HE HAA3 HAA3 H H 0 8.346 -11.075 14.641 +7HE HMB1 HMB1 H H 0 12.344 -3.810 18.534 +7HE HMB2 HMB2 H H 0 11.824 -5.298 18.547 +7HE HMB3 HMB3 H H 0 10.820 -4.115 18.231 +7HE HAB HAB H H 0 13.796 -1.846 15.679 +7HE HBB1 HBB1 H H 0 13.088 -0.472 17.161 +7HE HBB2 HBB2 H H 0 11.904 -1.501 17.615 +7HE HMC1 HMC1 H H 0 14.902 -1.648 10.264 +7HE HMC2 HMC2 H H 0 14.666 -1.561 11.818 +7HE HMC3 HMC3 H H 0 13.478 -1.238 10.822 +7HE HAC HAC H H 0 14.156 -2.774 8.313 +7HE HBC1 HBC1 H H 0 15.067 -3.925 6.755 +7HE HBC2 HBC2 H H 0 15.036 -5.274 7.673 +7HE HMD1 HMD1 H H 0 13.191 -9.962 7.692 +7HE HMD2 HMD2 H H 0 13.395 -8.410 7.523 +7HE HMD3 HMD3 H H 0 11.975 -9.050 7.249 +7HE HAD1 HAD1 H H 0 11.486 -11.832 10.384 +7HE HAD2 HAD2 H H 0 11.958 -11.549 8.917 +7HE HBD1 HBD1 H H 0 9.803 -10.753 8.355 +7HE HBD2 HBD2 H H 0 9.322 -10.997 9.849 loop_ _chem_comp_tree.comp_id @@ -94,167 +96,240 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -7HE O2D n/a CGD START -7HE CGD O2D CBD . -7HE O1D CGD . . -7HE CBD CGD CAD . -7HE HBD1 CBD . . -7HE HBD2 CBD . . -7HE CAD CBD C3D . -7HE HAD1 CAD . . -7HE HAD2 CAD . . -7HE C3D CAD C4D . -7HE C2D C3D C1D . -7HE CMD C2D HMD1 . -7HE HMD3 CMD . . -7HE HMD2 CMD . . -7HE HMD1 CMD . . -7HE C1D C2D CHD . -7HE CHD C1D HHD . -7HE HHD CHD . . -7HE C4D C3D ND . -7HE CHA C4D HHA . -7HE HHA CHA . . -7HE ND C4D FE . -7HE FE ND NB . -7HE NA FE C4A . -7HE C4A NA C3A . -7HE C3A C4A C2A . -7HE CMA C3A HMA1 . -7HE HMA3 CMA . . -7HE HMA2 CMA . . -7HE HMA1 CMA . . -7HE C2A C3A C1A . -7HE CAA C2A HAA1 . -7HE HAA3 CAA . . -7HE HAA2 CAA . . -7HE HAA1 CAA . . -7HE C1A C2A . . -7HE NC FE C4C . -7HE C4C NC C3C . -7HE C3C C4C C2C . -7HE CAC C3C CBC . -7HE HAC CAC . . -7HE CBC CAC HBC1 . -7HE HBC2 CBC . . -7HE HBC1 CBC . . -7HE C2C C3C C1C . -7HE CMC C2C HMC1 . -7HE HMC3 CMC . . -7HE HMC2 CMC . . -7HE HMC1 CMC . . -7HE C1C C2C CHC . -7HE CHC C1C HHC . -7HE HHC CHC . . -7HE NB FE C4B . -7HE C4B NB C3B . -7HE C3B C4B C2B . -7HE CAB C3B CBB . -7HE HAB CAB . . -7HE CBB CAB HBB1 . -7HE HBB2 CBB . . -7HE HBB1 CBB . . -7HE C2B C3B C1B . -7HE CMB C2B HMB1 . -7HE HMB3 CMB . . -7HE HMB2 CMB . . -7HE HMB1 CMB . . -7HE C1B C2B CHB . -7HE CHB C1B HHB . -7HE HHB CHB . END -7HE CHA C1A . ADD -7HE CHB C4A . ADD -7HE CHC C4B . ADD -7HE CHD C4C . ADD -7HE NA C1A . ADD -7HE NB C1B . ADD -7HE NC C1C . ADD -7HE ND C1D . ADD +7HE O2D n/a CGD START +7HE CGD O2D CBD . +7HE O1D CGD . . +7HE CBD CGD CAD . +7HE HBD1 CBD . . +7HE HBD2 CBD . . +7HE CAD CBD C3D . +7HE HAD1 CAD . . +7HE HAD2 CAD . . +7HE C3D CAD C4D . +7HE C2D C3D C1D . +7HE CMD C2D HMD1 . +7HE HMD3 CMD . . +7HE HMD2 CMD . . +7HE HMD1 CMD . . +7HE C1D C2D CHD . +7HE CHD C1D HHD . +7HE HHD CHD . . +7HE C4D C3D ND . +7HE CHA C4D HHA . +7HE HHA CHA . . +7HE ND C4D FE . +7HE FE ND NB . +7HE NA FE C4A . +7HE C4A NA C3A . +7HE C3A C4A C2A . +7HE CMA C3A HMA1 . +7HE HMA3 CMA . . +7HE HMA2 CMA . . +7HE HMA1 CMA . . +7HE C2A C3A C1A . +7HE CAA C2A HAA1 . +7HE HAA3 CAA . . +7HE HAA2 CAA . . +7HE HAA1 CAA . . +7HE C1A C2A . . +7HE NC FE C4C . +7HE C4C NC C3C . +7HE C3C C4C C2C . +7HE CAC C3C CBC . +7HE HAC CAC . . +7HE CBC CAC HBC1 . +7HE HBC2 CBC . . +7HE HBC1 CBC . . +7HE C2C C3C C1C . +7HE CMC C2C HMC1 . +7HE HMC3 CMC . . +7HE HMC2 CMC . . +7HE HMC1 CMC . . +7HE C1C C2C CHC . +7HE CHC C1C HHC . +7HE HHC CHC . . +7HE NB FE C4B . +7HE C4B NB C3B . +7HE C3B C4B C2B . +7HE CAB C3B CBB . +7HE HAB CAB . . +7HE CBB CAB HBB1 . +7HE HBB2 CBB . . +7HE HBB1 CBB . . +7HE C2B C3B C1B . +7HE CMB C2B HMB1 . +7HE HMB3 CMB . . +7HE HMB2 CMB . . +7HE HMB1 CMB . . +7HE C1B C2B CHB . +7HE CHB C1B HHB . +7HE HHB CHB . END +7HE CHA C1A . ADD +7HE CHB C4A . ADD +7HE CHC C4B . ADD +7HE CHD C4C . ADD +7HE NA C1A . ADD +7HE NB C1B . ADD +7HE NC C1C . ADD +7HE ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7HE CHA C(C[5a]C[5a]N[5a])2(H) +7HE CHB C(C[5a]C[5a]N[5a])2(H) +7HE CHC C(C[5a]C[5a]N[5a])2(H) +7HE CHD C(C[5a]C[5a]N[5a])2(H) +7HE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +7HE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE CMA C(C[5a]C[5a]2)(H)3 +7HE CAA C(C[5a]C[5a]2)(H)3 +7HE NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +7HE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +7HE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +7HE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE CMB C(C[5a]C[5a]2)(H)3 +7HE CAB C(C[5a]C[5a]2)(CHH)(H) +7HE CBB C(CC[5a]H)(H)2 +7HE NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +7HE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +7HE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +7HE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE CMC C(C[5a]C[5a]2)(H)3 +7HE CAC C(C[5a]C[5a]2)(CHH)(H) +7HE CBC C(CC[5a]H)(H)2 +7HE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +7HE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +7HE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7HE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7HE CMD C(C[5a]C[5a]2)(H)3 +7HE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +7HE CBD C(CC[5a]HH)(COO)(H)2 +7HE CGD C(CCHH)(O)2 +7HE O1D O(CCO) +7HE O2D O(CCO) +7HE HHA H(CC[5a]2) +7HE HHB H(CC[5a]2) +7HE HHC H(CC[5a]2) +7HE HHD H(CC[5a]2) +7HE HMA1 H(CC[5a]HH) +7HE HMA2 H(CC[5a]HH) +7HE HMA3 H(CC[5a]HH) +7HE HAA1 H(CC[5a]HH) +7HE HAA2 H(CC[5a]HH) +7HE HAA3 H(CC[5a]HH) +7HE HMB1 H(CC[5a]HH) +7HE HMB2 H(CC[5a]HH) +7HE HMB3 H(CC[5a]HH) +7HE HAB H(CC[5a]C) +7HE HBB1 H(CCH) +7HE HBB2 H(CCH) +7HE HMC1 H(CC[5a]HH) +7HE HMC2 H(CC[5a]HH) +7HE HMC3 H(CC[5a]HH) +7HE HAC H(CC[5a]C) +7HE HBC1 H(CCH) +7HE HBC2 H(CCH) +7HE HMD1 H(CC[5a]HH) +7HE HMD2 H(CC[5a]HH) +7HE HMD3 H(CC[5a]HH) +7HE HAD1 H(CC[5a]CH) +7HE HAD2 H(CC[5a]CH) +7HE HBD1 H(CCCH) +7HE HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7HE FE ND single 1.945 0.020 1.945 0.020 -7HE NC FE single 1.945 0.020 1.945 0.020 -7HE NA FE single 1.945 0.020 1.945 0.020 -7HE NB FE single 1.945 0.020 1.945 0.020 -7HE CHA C4D double 1.483 0.020 1.483 0.020 -7HE CHA C1A single 1.483 0.020 1.483 0.020 -7HE HHA CHA single 1.082 0.013 0.975 0.010 -7HE CHB C4A single 1.483 0.020 1.483 0.020 -7HE CHB C1B double 1.483 0.020 1.483 0.020 -7HE HHB CHB single 1.082 0.013 0.975 0.010 -7HE CHC C1C single 1.483 0.020 1.483 0.020 -7HE CHC C4B double 1.483 0.020 1.483 0.020 -7HE HHC CHC single 1.082 0.013 0.975 0.010 -7HE CHD C1D double 1.483 0.020 1.483 0.020 -7HE CHD C4C single 1.483 0.020 1.483 0.020 -7HE HHD CHD single 1.082 0.013 0.975 0.010 -7HE NA C1A single 1.455 0.020 1.455 0.020 -7HE C4A NA single 1.455 0.020 1.455 0.020 -7HE C1A C2A double 1.490 0.020 1.490 0.020 -7HE CAA C2A single 1.506 0.020 1.506 0.020 -7HE C2A C3A single 1.490 0.020 1.490 0.020 -7HE C3A C4A double 1.490 0.020 1.490 0.020 -7HE CMA C3A single 1.506 0.020 1.506 0.020 -7HE HMA1 CMA single 1.089 0.010 0.989 0.005 -7HE HMA2 CMA single 1.089 0.010 0.989 0.005 -7HE HMA3 CMA single 1.089 0.010 0.989 0.005 -7HE HAA1 CAA single 1.089 0.010 0.989 0.005 -7HE HAA2 CAA single 1.089 0.010 0.989 0.005 -7HE HAA3 CAA single 1.089 0.010 0.989 0.005 -7HE C4B NB single 1.455 0.020 1.455 0.020 -7HE NB C1B single 1.455 0.020 1.455 0.020 -7HE C1B C2B single 1.490 0.020 1.490 0.020 -7HE C2B C3B double 1.490 0.020 1.490 0.020 -7HE CMB C2B single 1.506 0.020 1.506 0.020 -7HE C3B C4B single 1.490 0.020 1.490 0.020 -7HE CAB C3B single 1.483 0.020 1.483 0.020 -7HE HMB1 CMB single 1.089 0.010 0.989 0.005 -7HE HMB2 CMB single 1.089 0.010 0.989 0.005 -7HE HMB3 CMB single 1.089 0.010 0.989 0.005 -7HE CBB CAB double 1.320 0.020 1.320 0.020 -7HE HAB CAB single 1.082 0.013 0.975 0.010 -7HE HBB1 CBB single 1.082 0.013 0.975 0.010 -7HE HBB2 CBB single 1.082 0.013 0.975 0.010 -7HE C4C NC single 1.455 0.020 1.455 0.020 -7HE NC C1C single 1.455 0.020 1.455 0.020 -7HE C1C C2C double 1.490 0.020 1.490 0.020 -7HE C2C C3C single 1.490 0.020 1.490 0.020 -7HE CMC C2C single 1.506 0.020 1.506 0.020 -7HE CAC C3C single 1.483 0.020 1.483 0.020 -7HE C3C C4C double 1.490 0.020 1.490 0.020 -7HE HMC1 CMC single 1.089 0.010 0.989 0.005 -7HE HMC2 CMC single 1.089 0.010 0.989 0.005 -7HE HMC3 CMC single 1.089 0.010 0.989 0.005 -7HE CBC CAC double 1.320 0.020 1.320 0.020 -7HE HAC CAC single 1.082 0.013 0.975 0.010 -7HE HBC1 CBC single 1.082 0.013 0.975 0.010 -7HE HBC2 CBC single 1.082 0.013 0.975 0.010 -7HE ND C1D single 1.455 0.020 1.455 0.020 -7HE ND C4D single 1.455 0.020 1.455 0.020 -7HE C1D C2D single 1.490 0.020 1.490 0.020 -7HE CMD C2D single 1.506 0.020 1.506 0.020 -7HE C2D C3D double 1.490 0.020 1.490 0.020 -7HE C3D CAD single 1.510 0.020 1.510 0.020 -7HE C4D C3D single 1.490 0.020 1.490 0.020 -7HE HMD1 CMD single 1.089 0.010 0.989 0.005 -7HE HMD2 CMD single 1.089 0.010 0.989 0.005 -7HE HMD3 CMD single 1.089 0.010 0.989 0.005 -7HE CAD CBD single 1.524 0.020 1.524 0.020 -7HE HAD1 CAD single 1.089 0.010 0.989 0.005 -7HE HAD2 CAD single 1.089 0.010 0.989 0.005 -7HE CBD CGD single 1.510 0.020 1.510 0.020 -7HE HBD1 CBD single 1.089 0.010 0.989 0.005 -7HE HBD2 CBD single 1.089 0.010 0.989 0.005 -7HE O1D CGD deloc 1.250 0.020 1.250 0.020 -7HE CGD O2D deloc 1.250 0.020 1.250 0.020 +7HE FE ND SING n 2.04 0.09 2.04 0.09 +7HE FE NC SING n 2.04 0.09 2.04 0.09 +7HE FE NA SING n 2.04 0.09 2.04 0.09 +7HE FE NB SING n 2.04 0.09 2.04 0.09 +7HE CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +7HE CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +7HE CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +7HE CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +7HE CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +7HE CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +7HE CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +7HE CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +7HE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +7HE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +7HE C1A C2A DOUBLE y 1.361 0.0165 1.361 0.0165 +7HE C2A CAA SINGLE n 1.501 0.0106 1.501 0.0106 +7HE C2A C3A SINGLE y 1.380 0.0200 1.380 0.0200 +7HE C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +7HE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +7HE NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +7HE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +7HE C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +7HE C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +7HE C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +7HE C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +7HE C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +7HE CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +7HE NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +7HE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +7HE C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +7HE C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +7HE C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +7HE C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +7HE C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +7HE CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +7HE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +7HE ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +7HE C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +7HE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +7HE C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +7HE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +7HE C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +7HE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +7HE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +7HE CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +7HE CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +7HE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +7HE CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +7HE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +7HE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +7HE CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAA HAA1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAA HAA2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAA HAA3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +7HE CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +7HE CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +7HE CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +7HE CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +7HE CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +7HE CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +7HE CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +7HE CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +7HE CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +7HE CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -263,141 +338,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7HE O2D CGD O1D 123.000 3.000 -7HE O2D CGD CBD 118.500 3.000 -7HE O1D CGD CBD 118.500 3.000 -7HE CGD CBD HBD1 109.470 3.000 -7HE CGD CBD HBD2 109.470 3.000 -7HE CGD CBD CAD 109.470 3.000 -7HE HBD1 CBD HBD2 107.900 3.000 -7HE HBD1 CBD CAD 109.470 3.000 -7HE HBD2 CBD CAD 109.470 3.000 -7HE CBD CAD HAD1 109.470 3.000 -7HE CBD CAD HAD2 109.470 3.000 -7HE CBD CAD C3D 109.470 3.000 -7HE HAD1 CAD HAD2 107.900 3.000 -7HE HAD1 CAD C3D 109.470 3.000 -7HE HAD2 CAD C3D 109.470 3.000 -7HE CAD C3D C2D 126.000 3.000 -7HE CAD C3D C4D 126.000 3.000 -7HE C2D C3D C4D 108.000 3.000 -7HE C3D C2D CMD 126.000 3.000 -7HE C3D C2D C1D 108.000 3.000 -7HE CMD C2D C1D 126.000 3.000 -7HE C2D CMD HMD3 109.470 3.000 -7HE C2D CMD HMD2 109.470 3.000 -7HE C2D CMD HMD1 109.470 3.000 -7HE HMD3 CMD HMD2 109.470 3.000 -7HE HMD3 CMD HMD1 109.470 3.000 -7HE HMD2 CMD HMD1 109.470 3.000 -7HE C2D C1D CHD 117.000 3.000 -7HE C2D C1D ND 108.000 3.000 -7HE CHD C1D ND 108.000 3.000 -7HE C1D CHD HHD 120.000 3.000 -7HE C1D CHD C4C 120.000 3.000 -7HE HHD CHD C4C 120.000 3.000 -7HE C3D C4D CHA 117.000 3.000 -7HE C3D C4D ND 108.000 3.000 -7HE CHA C4D ND 108.000 3.000 -7HE C4D CHA HHA 120.000 3.000 -7HE C4D CHA C1A 120.000 3.000 -7HE HHA CHA C1A 120.000 3.000 -7HE C4D ND FE 109.500 3.000 -7HE C4D ND C1D 109.500 3.000 -7HE FE ND C1D 109.500 3.000 -7HE ND FE NA 90.000 3.000 -7HE ND FE NC 90.000 3.000 -7HE ND FE NB 90.000 3.000 -7HE NA FE NC 90.000 3.000 -7HE NA FE NB 90.000 3.000 -7HE NC FE NB 90.000 3.000 -7HE FE NA C4A 109.500 3.000 -7HE FE NA C1A 109.500 3.000 -7HE C4A NA C1A 109.500 3.000 -7HE NA C4A C3A 108.000 3.000 -7HE NA C4A CHB 108.000 3.000 -7HE C3A C4A CHB 117.000 3.000 -7HE C4A C3A CMA 126.000 3.000 -7HE C4A C3A C2A 108.000 3.000 -7HE CMA C3A C2A 126.000 3.000 -7HE C3A CMA HMA3 109.470 3.000 -7HE C3A CMA HMA2 109.470 3.000 -7HE C3A CMA HMA1 109.470 3.000 -7HE HMA3 CMA HMA2 109.470 3.000 -7HE HMA3 CMA HMA1 109.470 3.000 -7HE HMA2 CMA HMA1 109.470 3.000 -7HE C3A C2A CAA 126.000 3.000 -7HE C3A C2A C1A 108.000 3.000 -7HE CAA C2A C1A 126.000 3.000 -7HE C2A CAA HAA3 109.470 3.000 -7HE C2A CAA HAA2 109.470 3.000 -7HE C2A CAA HAA1 109.470 3.000 -7HE HAA3 CAA HAA2 109.470 3.000 -7HE HAA3 CAA HAA1 109.470 3.000 -7HE HAA2 CAA HAA1 109.470 3.000 -7HE C2A C1A CHA 117.000 3.000 -7HE C2A C1A NA 108.000 3.000 -7HE CHA C1A NA 108.000 3.000 -7HE FE NC C4C 109.500 3.000 -7HE FE NC C1C 109.500 3.000 -7HE C4C NC C1C 109.500 3.000 -7HE NC C4C C3C 108.000 3.000 -7HE NC C4C CHD 108.000 3.000 -7HE C3C C4C CHD 117.000 3.000 -7HE C4C C3C CAC 117.000 3.000 -7HE C4C C3C C2C 108.000 3.000 -7HE CAC C3C C2C 117.000 3.000 -7HE C3C CAC HAC 120.000 3.000 -7HE C3C CAC CBC 120.000 3.000 -7HE HAC CAC CBC 120.000 3.000 -7HE CAC CBC HBC2 120.000 3.000 -7HE CAC CBC HBC1 120.000 3.000 -7HE HBC2 CBC HBC1 120.000 3.000 -7HE C3C C2C CMC 126.000 3.000 -7HE C3C C2C C1C 108.000 3.000 -7HE CMC C2C C1C 126.000 3.000 -7HE C2C CMC HMC3 109.470 3.000 -7HE C2C CMC HMC2 109.470 3.000 -7HE C2C CMC HMC1 109.470 3.000 -7HE HMC3 CMC HMC2 109.470 3.000 -7HE HMC3 CMC HMC1 109.470 3.000 -7HE HMC2 CMC HMC1 109.470 3.000 -7HE C2C C1C CHC 117.000 3.000 -7HE C2C C1C NC 108.000 3.000 -7HE CHC C1C NC 108.000 3.000 -7HE C1C CHC HHC 120.000 3.000 -7HE C1C CHC C4B 120.000 3.000 -7HE HHC CHC C4B 120.000 3.000 -7HE FE NB C4B 109.500 3.000 -7HE FE NB C1B 109.500 3.000 -7HE C4B NB C1B 109.500 3.000 -7HE NB C4B C3B 108.000 3.000 -7HE NB C4B CHC 108.000 3.000 -7HE C3B C4B CHC 117.000 3.000 -7HE C4B C3B CAB 117.000 3.000 -7HE C4B C3B C2B 108.000 3.000 -7HE CAB C3B C2B 117.000 3.000 -7HE C3B CAB HAB 120.000 3.000 -7HE C3B CAB CBB 120.000 3.000 -7HE HAB CAB CBB 120.000 3.000 -7HE CAB CBB HBB2 120.000 3.000 -7HE CAB CBB HBB1 120.000 3.000 -7HE HBB2 CBB HBB1 120.000 3.000 -7HE C3B C2B CMB 126.000 3.000 -7HE C3B C2B C1B 108.000 3.000 -7HE CMB C2B C1B 126.000 3.000 -7HE C2B CMB HMB3 109.470 3.000 -7HE C2B CMB HMB2 109.470 3.000 -7HE C2B CMB HMB1 109.470 3.000 -7HE HMB3 CMB HMB2 109.470 3.000 -7HE HMB3 CMB HMB1 109.470 3.000 -7HE HMB2 CMB HMB1 109.470 3.000 -7HE C2B C1B CHB 117.000 3.000 -7HE C2B C1B NB 108.000 3.000 -7HE CHB C1B NB 108.000 3.000 -7HE C1B CHB HHB 120.000 3.000 -7HE C1B CHB C4A 120.000 3.000 -7HE HHB CHB C4A 120.000 3.000 +7HE C4D CHA C1A 124.237 3.00 +7HE C4D CHA HHA 117.882 3.00 +7HE C1A CHA HHA 117.882 3.00 +7HE C4A CHB C1B 124.237 3.00 +7HE C4A CHB HHB 117.882 3.00 +7HE C1B CHB HHB 117.882 3.00 +7HE C1C CHC C4B 124.237 3.00 +7HE C1C CHC HHC 117.882 3.00 +7HE C4B CHC HHC 117.882 3.00 +7HE C1D CHD C4C 124.237 3.00 +7HE C1D CHD HHD 117.882 3.00 +7HE C4C CHD HHD 117.882 3.00 +7HE C1A NA C4A 105.249 3.00 +7HE CHA C1A NA 122.751 3.00 +7HE CHA C1A C2A 128.506 3.00 +7HE NA C1A C2A 108.743 1.50 +7HE C1A C2A CAA 126.795 1.50 +7HE C1A C2A C3A 108.632 3.00 +7HE CAA C2A C3A 124.573 2.35 +7HE C2A C3A C4A 108.632 3.00 +7HE C2A C3A CMA 124.573 2.35 +7HE C4A C3A CMA 126.795 1.50 +7HE CHB C4A NA 122.751 3.00 +7HE CHB C4A C3A 128.506 3.00 +7HE NA C4A C3A 108.743 1.50 +7HE C3A CMA HMA1 109.572 1.50 +7HE C3A CMA HMA2 109.572 1.50 +7HE C3A CMA HMA3 109.572 1.50 +7HE HMA1 CMA HMA2 109.322 1.87 +7HE HMA1 CMA HMA3 109.322 1.87 +7HE HMA2 CMA HMA3 109.322 1.87 +7HE C2A CAA HAA1 109.572 1.50 +7HE C2A CAA HAA2 109.572 1.50 +7HE C2A CAA HAA3 109.572 1.50 +7HE HAA1 CAA HAA2 109.322 1.87 +7HE HAA1 CAA HAA3 109.322 1.87 +7HE HAA2 CAA HAA3 109.322 1.87 +7HE C4B NB C1B 105.796 3.00 +7HE CHB C1B NB 122.477 3.00 +7HE CHB C1B C2B 128.232 3.00 +7HE NB C1B C2B 109.291 1.50 +7HE C1B C2B C3B 108.186 3.00 +7HE C1B C2B CMB 126.778 1.50 +7HE C3B C2B CMB 125.036 3.00 +7HE C2B C3B C4B 107.432 3.00 +7HE C2B C3B CAB 125.770 3.00 +7HE C4B C3B CAB 126.798 3.00 +7HE CHC C4B NB 121.757 3.00 +7HE CHC C4B C3B 128.949 3.00 +7HE NB C4B C3B 109.294 2.29 +7HE C2B CMB HMB1 109.572 1.50 +7HE C2B CMB HMB2 109.572 1.50 +7HE C2B CMB HMB3 109.572 1.50 +7HE HMB1 CMB HMB2 109.322 1.87 +7HE HMB1 CMB HMB3 109.322 1.87 +7HE HMB2 CMB HMB3 109.322 1.87 +7HE C3B CAB CBB 127.109 3.00 +7HE C3B CAB HAB 116.019 1.61 +7HE CBB CAB HAB 116.872 2.59 +7HE CAB CBB HBB1 119.970 1.50 +7HE CAB CBB HBB2 119.970 1.50 +7HE HBB1 CBB HBB2 120.061 1.50 +7HE C4C NC C1C 105.796 3.00 +7HE CHC C1C NC 122.477 3.00 +7HE CHC C1C C2C 128.232 3.00 +7HE NC C1C C2C 109.291 1.50 +7HE C1C C2C C3C 108.186 3.00 +7HE C1C C2C CMC 126.778 1.50 +7HE C3C C2C CMC 125.036 3.00 +7HE C2C C3C CAC 125.770 3.00 +7HE C2C C3C C4C 107.432 3.00 +7HE CAC C3C C4C 126.798 3.00 +7HE CHD C4C NC 121.757 3.00 +7HE CHD C4C C3C 128.949 3.00 +7HE NC C4C C3C 109.294 2.29 +7HE C2C CMC HMC1 109.572 1.50 +7HE C2C CMC HMC2 109.572 1.50 +7HE C2C CMC HMC3 109.572 1.50 +7HE HMC1 CMC HMC2 109.322 1.87 +7HE HMC1 CMC HMC3 109.322 1.87 +7HE HMC2 CMC HMC3 109.322 1.87 +7HE C3C CAC CBC 127.109 3.00 +7HE C3C CAC HAC 116.019 1.61 +7HE CBC CAC HAC 116.872 2.59 +7HE CAC CBC HBC1 119.970 1.50 +7HE CAC CBC HBC2 119.970 1.50 +7HE HBC1 CBC HBC2 120.061 1.50 +7HE C1D ND C4D 105.249 3.00 +7HE CHD C1D ND 122.751 3.00 +7HE CHD C1D C2D 128.506 3.00 +7HE ND C1D C2D 108.743 1.50 +7HE C1D C2D CMD 126.624 1.50 +7HE C1D C2D C3D 108.632 3.00 +7HE CMD C2D C3D 124.744 3.00 +7HE C2D C3D CAD 125.990 1.50 +7HE C2D C3D C4D 108.632 3.00 +7HE CAD C3D C4D 125.377 3.00 +7HE CHA C4D ND 122.751 3.00 +7HE CHA C4D C3D 128.506 3.00 +7HE ND C4D C3D 108.743 1.50 +7HE C2D CMD HMD1 109.572 1.50 +7HE C2D CMD HMD2 109.572 1.50 +7HE C2D CMD HMD3 109.572 1.50 +7HE HMD1 CMD HMD2 109.322 1.87 +7HE HMD1 CMD HMD3 109.322 1.87 +7HE HMD2 CMD HMD3 109.322 1.87 +7HE C3D CAD CBD 113.932 3.00 +7HE C3D CAD HAD1 109.001 1.50 +7HE C3D CAD HAD2 109.001 1.50 +7HE CBD CAD HAD1 108.631 1.50 +7HE CBD CAD HAD2 108.631 1.50 +7HE HAD1 CAD HAD2 107.419 2.31 +7HE CAD CBD CGD 114.716 3.00 +7HE CAD CBD HBD1 108.790 1.50 +7HE CAD CBD HBD2 108.790 1.50 +7HE CGD CBD HBD1 108.586 1.50 +7HE CGD CBD HBD2 108.586 1.50 +7HE HBD1 CBD HBD2 107.505 1.50 +7HE CBD CGD O1D 117.968 3.00 +7HE CBD CGD O2D 117.968 3.00 +7HE O1D CGD O2D 124.063 1.82 +7HE NA FE ND 89.772 6.92 +7HE NA FE NB 89.772 6.92 +7HE NA FE NC 172.479 12.514 +7HE ND FE NB 172.479 12.514 +7HE ND FE NC 89.772 6.92 +7HE NB FE NC 89.772 6.92 loop_ _chem_comp_tor.comp_id @@ -409,144 +476,188 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7HE var_1 O2D CGD CBD CAD -179.976 20.000 3 -7HE var_2 CGD CBD CAD C3D 179.993 20.000 3 -7HE var_3 CBD CAD C3D C4D -85.011 20.000 2 -7HE CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -7HE var_4 C3D C2D CMD HMD1 -89.931 20.000 1 -7HE CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -7HE var_5 C2D C1D CHD C4C -178.865 20.000 1 -7HE var_6 C1D CHD C4C NC -10.022 20.000 1 -7HE CONST_3 CAD C3D C4D ND 180.000 0.000 0 -7HE var_7 C3D C4D CHA C1A 178.424 20.000 1 -7HE var_8 C4D CHA C1A C2A -172.427 20.000 1 -7HE CONST_4 C3D C4D ND FE 0.000 0.000 0 -7HE CONST_5 C4D ND C1D C2D 36.528 0.000 0 -7HE var_9 C4D ND FE NB -105.408 20.000 1 -7HE var_10 ND FE NA C4A -148.278 20.000 1 -7HE CONST_6 FE NA C1A C2A 0.000 0.000 0 -7HE CONST_7 FE NA C4A C3A 0.000 0.000 0 -7HE CONST_8 NA C4A C3A C2A 0.000 0.000 0 -7HE var_11 C4A C3A CMA HMA1 -90.061 20.000 1 -7HE CONST_9 C4A C3A C2A C1A 0.000 0.000 0 -7HE var_12 C3A C2A CAA HAA1 -90.003 20.000 1 -7HE CONST_10 C3A C2A C1A CHA 180.000 0.000 0 -7HE var_13 ND FE NC C4C -6.904 20.000 1 -7HE CONST_11 FE NC C1C C2C 0.000 0.000 0 -7HE CONST_12 FE NC C4C C3C 0.000 0.000 0 -7HE CONST_13 NC C4C C3C C2C 0.000 0.000 0 -7HE var_14 C4C C3C CAC CBC 130.036 20.000 1 -7HE CONST_14 C3C CAC CBC HBC1 -0.081 0.000 0 -7HE CONST_15 C4C C3C C2C C1C 0.000 0.000 0 -7HE var_15 C3C C2C CMC HMC1 -89.995 20.000 1 -7HE CONST_16 C3C C2C C1C CHC 180.000 0.000 0 -7HE var_16 C2C C1C CHC C4B -171.369 20.000 1 -7HE var_17 C1C CHC C4B NB 6.196 20.000 1 -7HE var_18 ND FE NB C4B -105.706 20.000 1 -7HE CONST_17 FE NB C1B C2B 0.000 0.000 0 -7HE CONST_18 FE NB C4B C3B 0.000 0.000 0 -7HE CONST_19 NB C4B C3B C2B 0.000 0.000 0 -7HE var_19 C4B C3B CAB CBB 0.044 20.000 1 -7HE CONST_20 C3B CAB CBB HBB1 179.987 0.000 0 -7HE CONST_21 C4B C3B C2B C1B 0.000 0.000 0 -7HE var_20 C3B C2B CMB HMB1 -89.993 20.000 1 -7HE CONST_22 C3B C2B C1B CHB 180.000 0.000 0 -7HE var_21 C2B C1B CHB C4A 179.673 20.000 1 -7HE var_22 C1B CHB C4A NA -10.080 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -7HE chir_01 NA FE C1A C4A positiv -7HE chir_02 NB FE C1B C4B negativ -7HE chir_03 NC FE C1C C4C positiv -7HE chir_04 ND FE C1D C4D negativ +7HE sp2_sp2_57 C3D C4D CHA C1A 180.000 5.0 2 +7HE sp2_sp2_60 ND C4D CHA HHA 180.000 5.0 2 +7HE sp2_sp2_61 C2A C1A CHA C4D 180.000 5.0 2 +7HE sp2_sp2_64 NA C1A CHA HHA 180.000 5.0 2 +7HE const_91 C2B C1B NB C4B 0.000 0.0 1 +7HE const_15 C3B C4B NB C1B 0.000 0.0 1 +7HE const_25 NB C1B C2B C3B 0.000 0.0 1 +7HE const_28 CHB C1B C2B CMB 0.000 0.0 1 +7HE const_21 C1B C2B C3B C4B 0.000 0.0 1 +7HE const_24 CMB C2B C3B CAB 0.000 0.0 1 +7HE sp2_sp3_13 C1B C2B CMB HMB1 150.000 20.0 6 +7HE const_17 C2B C3B C4B NB 0.000 0.0 1 +7HE const_20 CAB C3B C4B CHC 0.000 0.0 1 +7HE sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +7HE sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +7HE sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +7HE sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +7HE const_101 C2C C1C NC C4C 0.000 0.0 1 +7HE const_29 C3C C4C NC C1C 0.000 0.0 1 +7HE sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +7HE sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +7HE sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +7HE sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +7HE const_39 NC C1C C2C C3C 0.000 0.0 1 +7HE const_42 CHC C1C C2C CMC 0.000 0.0 1 +7HE const_35 C1C C2C C3C C4C 0.000 0.0 1 +7HE const_38 CMC C2C C3C CAC 0.000 0.0 1 +7HE sp2_sp3_19 C1C C2C CMC HMC1 150.000 20.0 6 +7HE const_31 C2C C3C C4C NC 0.000 0.0 1 +7HE const_34 CAC C3C C4C CHD 0.000 0.0 1 +7HE sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +7HE sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +7HE sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +7HE sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +7HE const_43 C2D C1D ND C4D 0.000 0.0 1 +7HE const_111 C3D C4D ND C1D 0.000 0.0 1 +7HE const_45 ND C1D C2D C3D 0.000 0.0 1 +7HE const_48 CHD C1D C2D CMD 0.000 0.0 1 +7HE const_49 C1D C2D C3D C4D 0.000 0.0 1 +7HE const_52 CMD C2D C3D CAD 0.000 0.0 1 +7HE sp2_sp3_25 C1D C2D CMD HMD1 150.000 20.0 6 +7HE sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 +7HE sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 +7HE sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 +7HE sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 +7HE const_53 C2D C3D C4D ND 0.000 0.0 1 +7HE const_56 CAD C3D C4D CHA 0.000 0.0 1 +7HE sp2_sp3_32 C2D C3D CAD CBD -90.000 20.0 6 +7HE sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +7HE sp2_sp3_38 O1D CGD CBD CAD 120.000 20.0 6 +7HE sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 +7HE sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 +7HE sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +7HE sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 +7HE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +7HE const_89 C3A C4A NA C1A 0.000 0.0 1 +7HE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +7HE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +7HE sp2_sp3_1 C1A C2A CAA HAA1 150.000 20.0 6 +7HE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +7HE const_10 CAA C2A C3A CMA 0.000 0.0 1 +7HE const_11 C2A C3A C4A NA 0.000 0.0 1 +7HE const_14 CMA C3A C4A CHB 0.000 0.0 1 +7HE sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7HE plan-1 CHA 0.020 -7HE plan-1 C1A 0.020 -7HE plan-1 C4D 0.020 -7HE plan-1 HHA 0.020 -7HE plan-2 CHB 0.020 -7HE plan-2 C4A 0.020 -7HE plan-2 C1B 0.020 -7HE plan-2 HHB 0.020 -7HE plan-3 CHC 0.020 -7HE plan-3 C4B 0.020 -7HE plan-3 C1C 0.020 -7HE plan-3 HHC 0.020 -7HE plan-4 CHD 0.020 -7HE plan-4 C4C 0.020 -7HE plan-4 C1D 0.020 -7HE plan-4 HHD 0.020 -7HE plan-5 C1A 0.020 -7HE plan-5 CHA 0.020 -7HE plan-5 NA 0.020 -7HE plan-5 C2A 0.020 -7HE plan-5 C3A 0.020 -7HE plan-5 C4A 0.020 -7HE plan-5 CAA 0.020 -7HE plan-5 CMA 0.020 -7HE plan-5 CHB 0.020 -7HE plan-5 HHA 0.020 -7HE plan-5 HHB 0.020 -7HE plan-6 C1B 0.020 -7HE plan-6 CHB 0.020 -7HE plan-6 NB 0.020 -7HE plan-6 C2B 0.020 -7HE plan-6 C3B 0.020 -7HE plan-6 C4B 0.020 -7HE plan-6 CMB 0.020 -7HE plan-6 CAB 0.020 -7HE plan-6 CHC 0.020 -7HE plan-6 HHB 0.020 -7HE plan-6 HAB 0.020 -7HE plan-6 HHC 0.020 -7HE plan-7 CAB 0.020 -7HE plan-7 C3B 0.020 -7HE plan-7 CBB 0.020 -7HE plan-7 HAB 0.020 -7HE plan-7 HBB1 0.020 -7HE plan-7 HBB2 0.020 -7HE plan-8 C1C 0.020 -7HE plan-8 CHC 0.020 -7HE plan-8 NC 0.020 -7HE plan-8 C2C 0.020 -7HE plan-8 C3C 0.020 -7HE plan-8 C4C 0.020 -7HE plan-8 CMC 0.020 -7HE plan-8 CAC 0.020 -7HE plan-8 CHD 0.020 -7HE plan-8 HHC 0.020 -7HE plan-8 HAC 0.020 -7HE plan-8 HHD 0.020 -7HE plan-9 CAC 0.020 -7HE plan-9 C3C 0.020 -7HE plan-9 CBC 0.020 -7HE plan-9 HAC 0.020 -7HE plan-9 HBC1 0.020 -7HE plan-9 HBC2 0.020 -7HE plan-10 C1D 0.020 -7HE plan-10 CHD 0.020 -7HE plan-10 ND 0.020 -7HE plan-10 C2D 0.020 -7HE plan-10 C3D 0.020 -7HE plan-10 C4D 0.020 -7HE plan-10 CMD 0.020 -7HE plan-10 CAD 0.020 -7HE plan-10 CHA 0.020 -7HE plan-10 HHD 0.020 -7HE plan-10 HHA 0.020 -7HE plan-11 CGD 0.020 -7HE plan-11 CBD 0.020 -7HE plan-11 O1D 0.020 -7HE plan-11 O2D 0.020 +7HE plan-1 C1B 0.020 +7HE plan-1 C2B 0.020 +7HE plan-1 C3B 0.020 +7HE plan-1 C4B 0.020 +7HE plan-1 CAB 0.020 +7HE plan-1 CHB 0.020 +7HE plan-1 CHC 0.020 +7HE plan-1 CMB 0.020 +7HE plan-1 NB 0.020 +7HE plan-2 C1C 0.020 +7HE plan-2 C2C 0.020 +7HE plan-2 C3C 0.020 +7HE plan-2 C4C 0.020 +7HE plan-2 CAC 0.020 +7HE plan-2 CHC 0.020 +7HE plan-2 CHD 0.020 +7HE plan-2 CMC 0.020 +7HE plan-2 NC 0.020 +7HE plan-3 C1D 0.020 +7HE plan-3 C2D 0.020 +7HE plan-3 C3D 0.020 +7HE plan-3 C4D 0.020 +7HE plan-3 CAD 0.020 +7HE plan-3 CHA 0.020 +7HE plan-3 CHD 0.020 +7HE plan-3 CMD 0.020 +7HE plan-3 ND 0.020 +7HE plan-4 C1A 0.020 +7HE plan-4 C2A 0.020 +7HE plan-4 C3A 0.020 +7HE plan-4 C4A 0.020 +7HE plan-4 CAA 0.020 +7HE plan-4 CHA 0.020 +7HE plan-4 CHB 0.020 +7HE plan-4 CMA 0.020 +7HE plan-4 NA 0.020 +7HE plan-5 C1A 0.020 +7HE plan-5 C4D 0.020 +7HE plan-5 CHA 0.020 +7HE plan-5 HHA 0.020 +7HE plan-6 C1B 0.020 +7HE plan-6 C4A 0.020 +7HE plan-6 CHB 0.020 +7HE plan-6 HHB 0.020 +7HE plan-7 C1C 0.020 +7HE plan-7 C4B 0.020 +7HE plan-7 CHC 0.020 +7HE plan-7 HHC 0.020 +7HE plan-8 C1D 0.020 +7HE plan-8 C4C 0.020 +7HE plan-8 CHD 0.020 +7HE plan-8 HHD 0.020 +7HE plan-9 C3B 0.020 +7HE plan-9 CAB 0.020 +7HE plan-9 CBB 0.020 +7HE plan-9 HAB 0.020 +7HE plan-10 CAB 0.020 +7HE plan-10 CBB 0.020 +7HE plan-10 HBB1 0.020 +7HE plan-10 HBB2 0.020 +7HE plan-11 C3C 0.020 +7HE plan-11 CAC 0.020 +7HE plan-11 CBC 0.020 +7HE plan-11 HAC 0.020 +7HE plan-12 CAC 0.020 +7HE plan-12 CBC 0.020 +7HE plan-12 HBC1 0.020 +7HE plan-12 HBC2 0.020 +7HE plan-13 CBD 0.020 +7HE plan-13 CGD 0.020 +7HE plan-13 O1D 0.020 +7HE plan-13 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7HE ring-1 NB YES +7HE ring-1 C1B YES +7HE ring-1 C2B YES +7HE ring-1 C3B YES +7HE ring-1 C4B YES +7HE ring-2 NC YES +7HE ring-2 C1C YES +7HE ring-2 C2C YES +7HE ring-2 C3C YES +7HE ring-2 C4C YES +7HE ring-3 ND YES +7HE ring-3 C1D YES +7HE ring-3 C2D YES +7HE ring-3 C3D YES +7HE ring-3 C4D YES +7HE ring-4 NA YES +7HE ring-4 C1A YES +7HE ring-4 C2A YES +7HE ring-4 C3A YES +7HE ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7HE acedrg 289 "dictionary generator" +7HE acedrg_database 12 "data source" +7HE rdkit 2019.09.1 "Chemoinformatics tool" +7HE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +7HE servalcat 0.4.62 'optimization tool' diff --git a/7/7KI.cif b/7/7KI.cif new file mode 100644 index 0000000000..1ad5ac8b90 --- /dev/null +++ b/7/7KI.cif @@ -0,0 +1,639 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7KI 7KI "Co-5-octaethyloxaporphyrinium cation" NON-POLYMER 83 40 . + +data_comp_7KI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7KI CO1 CO1 CO CO 2.00 -65.476 55.648 -14.623 +7KI C10 C10 C CR5 0 -62.117 58.121 -14.260 +7KI C11 C11 C CR5 0 -61.637 56.959 -13.710 +7KI C12 C12 C CR5 0 -62.675 56.054 -13.720 +7KI C14 C14 C CR5 0 -67.929 58.954 -15.303 +7KI C16 C16 C CR5 0 -65.749 58.602 -15.199 +7KI C19 C19 C C1 0 -64.357 58.758 -15.174 +7KI C21 C21 C CH3 0 -60.563 51.896 -14.490 +7KI C24 C24 C CH2 0 -69.226 51.688 -15.720 +7KI C2 C2 C CR5 0 -69.345 54.232 -15.306 +7KI C3 C3 C CR5 0 -68.413 55.220 -15.040 +7KI N4 N4 N NRD5 -1 -66.352 57.405 -14.965 +7KI C5 C5 C CR5 0 -62.950 52.436 -13.876 +7KI C7 C7 C CR5 0 -64.973 52.674 -14.732 +7KI C8 C8 C CR5 0 -63.350 53.751 -13.788 +7KI C9 C9 C C1 0 -66.230 52.464 -15.304 +7KI C18 C18 C C1 0 -68.626 56.593 -14.862 +7KI C20 C20 C CH2 0 -61.611 51.955 -13.386 +7KI C23 C23 C CH3 0 -64.644 49.462 -13.658 +7KI C26 C26 C CH2 0 -70.835 54.435 -15.417 +7KI C27 C27 C CH3 0 -71.274 54.795 -16.830 +7KI C28 C28 C CH2 0 -69.284 59.596 -15.457 +7KI C29 C29 C CH3 0 -69.856 60.080 -14.131 +7KI C1 C1 C CR5 0 -68.659 53.056 -15.436 +7KI N1 N1 N NRD5 0 -67.169 54.675 -15.030 +7KI C4 C4 C CR5 0 -67.317 53.348 -15.285 +7KI C6 C6 C CR5 0 -63.979 51.751 -14.473 +7KI N2 N2 N NRD5 -1 -64.582 53.899 -14.294 +7KI N3 N3 N NRD5 0 -63.773 56.613 -14.248 +7KI C13 C13 C CR5 0 -63.432 57.880 -14.603 +7KI O1 O1 O O 1 -62.656 54.784 -13.265 +7KI C15 C15 C CR5 0 -66.713 59.573 -15.389 +7KI C17 C17 C CR5 0 -67.691 57.623 -15.015 +7KI C22 C22 C CH2 0 -64.011 50.276 -14.779 +7KI C25 C25 C CH3 0 -69.278 51.371 -17.208 +7KI C30 C30 C CH2 0 -66.451 61.031 -15.669 +7KI C31 C31 C CH3 0 -66.272 61.318 -17.154 +7KI C32 C32 C CH2 0 -61.348 59.400 -14.461 +7KI C33 C33 C CH3 0 -60.706 59.494 -15.837 +7KI C34 C34 C CH2 0 -60.273 56.622 -13.168 +7KI C35 C35 C CH3 0 -60.110 57.010 -11.705 +7KI H1 H1 H H 0 -64.015 59.583 -15.487 +7KI H2 H2 H H 0 -59.722 51.564 -14.124 +7KI H3 H3 H H 0 -60.426 52.788 -14.858 +7KI H4 H4 H H 0 -60.868 51.297 -15.197 +7KI H5 H5 H H 0 -68.675 51.008 -15.270 +7KI H6 H6 H H 0 -70.135 51.621 -15.347 +7KI H7 H7 H H 0 -66.392 51.600 -15.654 +7KI H8 H8 H H 0 -69.524 56.866 -14.742 +7KI H9 H9 H H 0 -61.292 52.559 -12.676 +7KI H10 H10 H H 0 -61.712 51.058 -12.991 +7KI H11 H11 H H 0 -64.640 48.518 -13.898 +7KI H12 H12 H H 0 -65.563 49.757 -13.520 +7KI H13 H13 H H 0 -64.136 49.590 -12.835 +7KI H14 H14 H H 0 -71.304 53.616 -15.137 +7KI H15 H15 H H 0 -71.113 55.154 -14.805 +7KI H16 H16 H H 0 -72.241 54.919 -16.849 +7KI H17 H17 H H 0 -71.028 54.078 -17.442 +7KI H18 H18 H H 0 -70.836 55.621 -17.107 +7KI H19 H19 H H 0 -69.909 58.948 -15.855 +7KI H20 H20 H H 0 -69.220 60.360 -16.075 +7KI H21 H21 H H 0 -70.726 60.492 -14.283 +7KI H22 H22 H H 0 -69.252 60.735 -13.735 +7KI H23 H23 H H 0 -69.956 59.324 -13.524 +7KI H24 H24 H H 0 -63.095 49.951 -14.932 +7KI H25 H25 H H 0 -64.521 50.127 -15.608 +7KI H26 H26 H H 0 -69.650 50.480 -17.340 +7KI H27 H27 H H 0 -68.377 51.404 -17.580 +7KI H28 H28 H H 0 -69.838 52.026 -17.663 +7KI H29 H29 H H 0 -67.198 61.573 -15.327 +7KI H30 H30 H H 0 -65.639 61.313 -15.190 +7KI H31 H31 H H 0 -66.112 62.270 -17.285 +7KI H32 H32 H H 0 -67.078 61.055 -17.636 +7KI H33 H33 H H 0 -65.512 60.812 -17.494 +7KI H34 H34 H H 0 -61.956 60.165 -14.341 +7KI H35 H35 H H 0 -60.645 59.472 -13.775 +7KI H36 H36 H H 0 -60.238 60.346 -15.922 +7KI H37 H37 H H 0 -61.396 59.434 -16.524 +7KI H38 H38 H H 0 -60.070 58.764 -15.952 +7KI H39 H39 H H 0 -59.587 57.085 -13.701 +7KI H40 H40 H H 0 -60.120 55.654 -13.260 +7KI H41 H41 H H 0 -59.208 56.787 -11.407 +7KI H42 H42 H H 0 -60.758 56.522 -11.164 +7KI H43 H43 H H 0 -60.258 57.968 -11.602 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7KI C10 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|O<2>} +7KI C11 C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>} +7KI C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){1|C<3>,1|C<4>} +7KI C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7KI C16 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7KI C19 C(C[5a]C[5a]N[5a])2(H) +7KI C21 C(CC[5a]HH)(H)3 +7KI C24 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7KI C3 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7KI N4 N[5a](C[5a]C[5a]C)2{2|C<4>} +7KI C5 C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>} +7KI C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<4>,1|O<2>} +7KI C8 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){1|C<3>,1|C<4>} +7KI C9 C(C[5a]C[5a]N[5a])2(H) +7KI C18 C(C[5a]C[5a]N[5a])2(H) +7KI C20 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C23 C(CC[5a]HH)(H)3 +7KI C26 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C27 C(CC[5a]HH)(H)3 +7KI C28 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C29 C(CC[5a]HH)(H)3 +7KI C1 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7KI N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +7KI C4 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7KI C6 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|O<2>} +7KI N2 N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){2|C<4>} +7KI N3 N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){2|C<4>} +7KI C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<4>,1|O<2>} +7KI O1 O(C[5a]C[5a]N[5a])2 +7KI C15 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +7KI C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +7KI C22 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C25 C(CC[5a]HH)(H)3 +7KI C30 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C31 C(CC[5a]HH)(H)3 +7KI C32 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C33 C(CC[5a]HH)(H)3 +7KI C34 C(C[5a]C[5a]2)(CH3)(H)2 +7KI C35 C(CC[5a]HH)(H)3 +7KI H1 H(CC[5a]2) +7KI H2 H(CCHH) +7KI H3 H(CCHH) +7KI H4 H(CCHH) +7KI H5 H(CC[5a]CH) +7KI H6 H(CC[5a]CH) +7KI H7 H(CC[5a]2) +7KI H8 H(CC[5a]2) +7KI H9 H(CC[5a]CH) +7KI H10 H(CC[5a]CH) +7KI H11 H(CCHH) +7KI H12 H(CCHH) +7KI H13 H(CCHH) +7KI H14 H(CC[5a]CH) +7KI H15 H(CC[5a]CH) +7KI H16 H(CCHH) +7KI H17 H(CCHH) +7KI H18 H(CCHH) +7KI H19 H(CC[5a]CH) +7KI H20 H(CC[5a]CH) +7KI H21 H(CCHH) +7KI H22 H(CCHH) +7KI H23 H(CCHH) +7KI H24 H(CC[5a]CH) +7KI H25 H(CC[5a]CH) +7KI H26 H(CCHH) +7KI H27 H(CCHH) +7KI H28 H(CCHH) +7KI H29 H(CC[5a]CH) +7KI H30 H(CC[5a]CH) +7KI H31 H(CCHH) +7KI H32 H(CCHH) +7KI H33 H(CCHH) +7KI H34 H(CC[5a]CH) +7KI H35 H(CC[5a]CH) +7KI H36 H(CCHH) +7KI H37 H(CCHH) +7KI H38 H(CCHH) +7KI H39 H(CC[5a]CH) +7KI H40 H(CC[5a]CH) +7KI H41 H(CCHH) +7KI H42 H(CCHH) +7KI H43 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7KI N1 CO1 SING n 1.95 0.03 1.95 0.03 +7KI N4 CO1 SING n 1.95 0.03 1.95 0.03 +7KI CO1 N2 SING n 1.95 0.03 1.95 0.03 +7KI CO1 N3 SING n 1.95 0.03 1.95 0.03 +7KI C26 C27 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C24 C25 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C30 C31 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C14 C28 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C28 C29 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C2 C26 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C14 C17 DOUBLE y 1.374 0.0147 1.374 0.0147 +7KI C14 C15 SINGLE y 1.364 0.0112 1.364 0.0112 +7KI C18 C17 SINGLE n 1.393 0.0200 1.393 0.0200 +7KI C3 C18 DOUBLE n 1.393 0.0200 1.393 0.0200 +7KI C2 C3 SINGLE y 1.374 0.0147 1.374 0.0147 +7KI C2 C1 DOUBLE y 1.364 0.0112 1.364 0.0112 +7KI N4 C17 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C24 C1 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C15 C30 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C3 N1 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C1 C4 SINGLE y 1.374 0.0147 1.374 0.0147 +7KI C32 C33 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C16 C15 DOUBLE y 1.374 0.0147 1.374 0.0147 +7KI N1 C4 DOUBLE y 1.350 0.0200 1.350 0.0200 +7KI C9 C4 SINGLE n 1.393 0.0200 1.393 0.0200 +7KI C7 C9 DOUBLE n 1.393 0.0200 1.393 0.0200 +7KI C16 N4 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C16 C19 SINGLE n 1.393 0.0200 1.393 0.0200 +7KI C7 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C7 C6 SINGLE y 1.374 0.0147 1.374 0.0147 +7KI C6 C22 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C23 C22 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C19 C13 DOUBLE n 1.393 0.0200 1.393 0.0200 +7KI C8 N2 SINGLE y 1.331 0.0200 1.331 0.0200 +7KI C5 C6 DOUBLE y 1.371 0.0199 1.371 0.0199 +7KI N3 C13 SINGLE y 1.350 0.0200 1.350 0.0200 +7KI C10 C13 SINGLE y 1.374 0.0147 1.374 0.0147 +7KI C21 C20 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C10 C32 SINGLE n 1.502 0.0103 1.502 0.0103 +7KI C12 N3 DOUBLE y 1.331 0.0200 1.331 0.0200 +7KI C10 C11 DOUBLE y 1.371 0.0199 1.371 0.0199 +7KI C5 C8 SINGLE y 1.378 0.0200 1.378 0.0200 +7KI C8 O1 DOUBLE n 1.350 0.0103 1.350 0.0103 +7KI C5 C20 SINGLE n 1.503 0.0101 1.503 0.0101 +7KI C11 C12 SINGLE y 1.378 0.0200 1.378 0.0200 +7KI C12 O1 SINGLE n 1.350 0.0103 1.350 0.0103 +7KI C11 C34 SINGLE n 1.503 0.0101 1.503 0.0101 +7KI C34 C35 SINGLE n 1.522 0.0170 1.522 0.0170 +7KI C19 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +7KI C21 H2 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C21 H3 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C21 H4 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C24 H5 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C24 H6 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C9 H7 SINGLE n 1.085 0.0150 0.948 0.0107 +7KI C18 H8 SINGLE n 1.085 0.0150 0.948 0.0107 +7KI C20 H9 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C20 H10 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C23 H11 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C23 H12 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C23 H13 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C26 H14 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C26 H15 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C27 H16 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C27 H17 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C27 H18 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C28 H19 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C28 H20 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C29 H21 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C29 H22 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C29 H23 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C22 H24 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C22 H25 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C25 H26 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C25 H27 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C25 H28 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C30 H29 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C30 H30 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C31 H31 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C31 H32 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C31 H33 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C32 H34 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C32 H35 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C33 H36 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C33 H37 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C33 H38 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C34 H39 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C34 H40 SINGLE n 1.092 0.0100 0.985 0.0107 +7KI C35 H41 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C35 H42 SINGLE n 1.092 0.0100 0.975 0.0134 +7KI C35 H43 SINGLE n 1.092 0.0100 0.975 0.0134 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7KI C13 C10 C32 125.877 3.00 +7KI C13 C10 C11 108.909 3.00 +7KI C32 C10 C11 125.214 3.00 +7KI C10 C11 C12 107.614 3.00 +7KI C10 C11 C34 127.742 3.00 +7KI C12 C11 C34 124.644 3.00 +7KI N3 C12 C11 109.223 1.50 +7KI N3 C12 O1 121.559 3.00 +7KI C11 C12 O1 129.217 3.00 +7KI C28 C14 C17 125.898 3.00 +7KI C28 C14 C15 125.469 3.00 +7KI C17 C14 C15 108.632 3.00 +7KI C15 C16 N4 108.743 1.50 +7KI C15 C16 C19 128.506 3.00 +7KI N4 C16 C19 122.751 3.00 +7KI C16 C19 C13 124.237 3.00 +7KI C16 C19 H1 117.882 3.00 +7KI C13 C19 H1 117.882 3.00 +7KI C20 C21 H2 109.532 1.50 +7KI C20 C21 H3 109.532 1.50 +7KI C20 C21 H4 109.532 1.50 +7KI H2 C21 H3 109.323 2.47 +7KI H2 C21 H4 109.323 2.47 +7KI H3 C21 H4 109.323 2.47 +7KI C25 C24 C1 112.705 1.50 +7KI C25 C24 H5 108.996 1.50 +7KI C25 C24 H6 108.996 1.50 +7KI C1 C24 H5 109.068 1.50 +7KI C1 C24 H6 109.068 1.50 +7KI H5 C24 H6 107.849 1.50 +7KI C26 C2 C3 125.898 3.00 +7KI C26 C2 C1 125.469 3.00 +7KI C3 C2 C1 108.632 3.00 +7KI C18 C3 C2 128.506 3.00 +7KI C18 C3 N1 122.751 3.00 +7KI C2 C3 N1 108.743 1.50 +7KI C17 N4 C16 105.249 3.00 +7KI C6 C5 C8 107.614 3.00 +7KI C6 C5 C20 127.742 3.00 +7KI C8 C5 C20 124.644 3.00 +7KI C9 C7 N2 122.613 3.00 +7KI C9 C7 C6 128.361 3.00 +7KI N2 C7 C6 109.020 1.50 +7KI N2 C8 C5 109.223 1.50 +7KI N2 C8 O1 121.559 3.00 +7KI C5 C8 O1 129.217 3.00 +7KI C4 C9 C7 124.237 3.00 +7KI C4 C9 H7 117.882 3.00 +7KI C7 C9 H7 117.882 3.00 +7KI C17 C18 C3 124.237 3.00 +7KI C17 C18 H8 117.882 3.00 +7KI C3 C18 H8 117.882 3.00 +7KI C21 C20 C5 112.766 1.50 +7KI C21 C20 H9 108.996 1.50 +7KI C21 C20 H10 108.996 1.50 +7KI C5 C20 H9 109.035 1.50 +7KI C5 C20 H10 109.035 1.50 +7KI H9 C20 H10 107.849 1.50 +7KI C22 C23 H11 109.532 1.50 +7KI C22 C23 H12 109.532 1.50 +7KI C22 C23 H13 109.532 1.50 +7KI H11 C23 H12 109.323 2.47 +7KI H11 C23 H13 109.323 2.47 +7KI H12 C23 H13 109.323 2.47 +7KI C27 C26 C2 112.705 1.50 +7KI C27 C26 H14 108.996 1.50 +7KI C27 C26 H15 108.996 1.50 +7KI C2 C26 H14 109.068 1.50 +7KI C2 C26 H15 109.068 1.50 +7KI H14 C26 H15 107.849 1.50 +7KI C26 C27 H16 109.532 1.50 +7KI C26 C27 H17 109.532 1.50 +7KI C26 C27 H18 109.532 1.50 +7KI H16 C27 H17 109.323 2.47 +7KI H16 C27 H18 109.323 2.47 +7KI H17 C27 H18 109.323 2.47 +7KI C14 C28 C29 112.705 1.50 +7KI C14 C28 H19 109.068 1.50 +7KI C14 C28 H20 109.068 1.50 +7KI C29 C28 H19 108.996 1.50 +7KI C29 C28 H20 108.996 1.50 +7KI H19 C28 H20 107.849 1.50 +7KI C28 C29 H21 109.532 1.50 +7KI C28 C29 H22 109.532 1.50 +7KI C28 C29 H23 109.532 1.50 +7KI H21 C29 H22 109.323 2.47 +7KI H21 C29 H23 109.323 2.47 +7KI H22 C29 H23 109.323 2.47 +7KI C2 C1 C24 125.469 3.00 +7KI C2 C1 C4 108.632 3.00 +7KI C24 C1 C4 125.898 3.00 +7KI C3 N1 C4 105.249 3.00 +7KI C1 C4 N1 108.743 1.50 +7KI C1 C4 C9 128.506 3.00 +7KI N1 C4 C9 122.751 3.00 +7KI C7 C6 C22 125.877 3.00 +7KI C7 C6 C5 108.909 3.00 +7KI C22 C6 C5 125.214 3.00 +7KI C7 N2 C8 105.234 2.48 +7KI C13 N3 C12 105.234 2.48 +7KI C19 C13 N3 122.613 3.00 +7KI C19 C13 C10 128.361 3.00 +7KI N3 C13 C10 109.020 1.50 +7KI C8 O1 C12 121.813 3.00 +7KI C14 C15 C30 125.469 3.00 +7KI C14 C15 C16 108.632 3.00 +7KI C30 C15 C16 125.898 3.00 +7KI C14 C17 C18 128.506 3.00 +7KI C14 C17 N4 108.743 1.50 +7KI C18 C17 N4 122.751 3.00 +7KI C6 C22 C23 112.705 1.50 +7KI C6 C22 H24 109.068 1.50 +7KI C6 C22 H25 109.068 1.50 +7KI C23 C22 H24 108.996 1.50 +7KI C23 C22 H25 108.996 1.50 +7KI H24 C22 H25 107.849 1.50 +7KI C24 C25 H26 109.532 1.50 +7KI C24 C25 H27 109.532 1.50 +7KI C24 C25 H28 109.532 1.50 +7KI H26 C25 H27 109.323 2.47 +7KI H26 C25 H28 109.323 2.47 +7KI H27 C25 H28 109.323 2.47 +7KI C31 C30 C15 112.705 1.50 +7KI C31 C30 H29 108.996 1.50 +7KI C31 C30 H30 108.996 1.50 +7KI C15 C30 H29 109.068 1.50 +7KI C15 C30 H30 109.068 1.50 +7KI H29 C30 H30 107.849 1.50 +7KI C30 C31 H31 109.532 1.50 +7KI C30 C31 H32 109.532 1.50 +7KI C30 C31 H33 109.532 1.50 +7KI H31 C31 H32 109.323 2.47 +7KI H31 C31 H33 109.323 2.47 +7KI H32 C31 H33 109.323 2.47 +7KI C33 C32 C10 112.705 1.50 +7KI C33 C32 H34 108.996 1.50 +7KI C33 C32 H35 108.996 1.50 +7KI C10 C32 H34 109.068 1.50 +7KI C10 C32 H35 109.068 1.50 +7KI H34 C32 H35 107.849 1.50 +7KI C32 C33 H36 109.532 1.50 +7KI C32 C33 H37 109.532 1.50 +7KI C32 C33 H38 109.532 1.50 +7KI H36 C33 H37 109.323 2.47 +7KI H36 C33 H38 109.323 2.47 +7KI H37 C33 H38 109.323 2.47 +7KI C11 C34 C35 112.766 1.50 +7KI C11 C34 H39 109.035 1.50 +7KI C11 C34 H40 109.035 1.50 +7KI C35 C34 H39 108.996 1.50 +7KI C35 C34 H40 108.996 1.50 +7KI H39 C34 H40 107.849 1.50 +7KI C34 C35 H41 109.532 1.50 +7KI C34 C35 H42 109.532 1.50 +7KI C34 C35 H43 109.532 1.50 +7KI H41 C35 H42 109.323 2.47 +7KI H41 C35 H43 109.323 2.47 +7KI H42 C35 H43 109.323 2.47 +7KI N1 CO1 N4 90.035 6.162 +7KI N1 CO1 N3 180.0 9.667 +7KI N1 CO1 N2 90.035 6.162 +7KI N4 CO1 N3 90.035 6.162 +7KI N4 CO1 N2 180.0 9.667 +7KI N3 CO1 N2 90.035 6.162 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7KI const_81 C13 C10 C11 C12 0.000 0.0 1 +7KI const_84 C32 C10 C11 C34 0.000 0.0 1 +7KI const_sp2_sp2_1 C11 C10 C13 N3 0.000 0.0 1 +7KI const_sp2_sp2_4 C32 C10 C13 C19 0.000 0.0 1 +7KI sp2_sp3_32 C13 C10 C32 C33 -90.000 20.0 6 +7KI const_17 C14 C17 N4 C16 0.000 0.0 1 +7KI const_85 C6 C5 C8 N2 0.000 0.0 1 +7KI const_88 C20 C5 C8 O1 0.000 0.0 1 +7KI sp2_sp3_38 C6 C5 C20 C21 -90.000 20.0 6 +7KI const_37 C8 C5 C6 C7 0.000 0.0 1 +7KI const_40 C20 C5 C6 C22 0.000 0.0 1 +7KI sp2_sp2_69 C6 C7 C9 C4 180.000 5.0 2 +7KI sp2_sp2_72 N2 C7 C9 H7 180.000 5.0 2 +7KI const_41 C5 C6 C7 N2 0.000 0.0 1 +7KI const_44 C22 C6 C7 C9 0.000 0.0 1 +7KI const_45 C6 C7 N2 C8 0.000 0.0 1 +7KI const_47 C5 C8 N2 C7 0.000 0.0 1 +7KI sp2_sp2_89 N2 C8 O1 C12 180.000 5.0 2 +7KI sp2_sp2_65 C1 C4 C9 C7 180.000 5.0 2 +7KI sp2_sp2_68 N1 C4 C9 H7 180.000 5.0 2 +7KI sp2_sp2_53 C14 C17 C18 C3 180.000 5.0 2 +7KI sp2_sp2_56 N4 C17 C18 H8 180.000 5.0 2 +7KI sp3_sp3_46 C6 C22 C23 H11 180.000 10.0 3 +7KI sp3_sp3_1 C2 C26 C27 H16 180.000 10.0 3 +7KI const_sp2_sp2_9 C10 C11 C12 N3 0.000 0.0 1 +7KI const_12 C34 C11 C12 O1 0.000 0.0 1 +7KI sp2_sp3_44 C10 C11 C34 C35 -90.000 20.0 6 +7KI sp3_sp3_28 C14 C28 C29 H21 180.000 10.0 3 +7KI const_33 C2 C1 C4 N1 0.000 0.0 1 +7KI const_36 C24 C1 C4 C9 0.000 0.0 1 +7KI const_31 C1 C4 N1 C3 0.000 0.0 1 +7KI sp2_sp3_26 C7 C6 C22 C23 -90.000 20.0 6 +7KI const_sp2_sp2_5 C10 C13 N3 C12 0.000 0.0 1 +7KI const_sp2_sp2_7 C11 C12 N3 C13 0.000 0.0 1 +7KI sp2_sp2_91 N3 C12 O1 C8 180.000 5.0 2 +7KI sp2_sp3_20 C14 C15 C30 C31 -90.000 20.0 6 +7KI sp3_sp3_19 C15 C30 C31 H31 180.000 10.0 3 +7KI sp3_sp3_37 C10 C32 C33 H36 180.000 10.0 3 +7KI sp3_sp3_64 C11 C34 C35 H41 180.000 10.0 3 +7KI sp2_sp3_2 C17 C14 C28 C29 -90.000 20.0 6 +7KI const_49 C17 C14 C15 C16 0.000 0.0 1 +7KI const_52 C28 C14 C15 C30 0.000 0.0 1 +7KI const_13 C15 C14 C17 N4 0.000 0.0 1 +7KI const_16 C28 C14 C17 C18 0.000 0.0 1 +7KI const_19 C15 C16 N4 C17 0.000 0.0 1 +7KI const_21 C14 C15 C16 N4 0.000 0.0 1 +7KI const_24 C30 C15 C16 C19 0.000 0.0 1 +7KI sp2_sp2_73 C15 C16 C19 C13 180.000 5.0 2 +7KI sp2_sp2_76 N4 C16 C19 H1 180.000 5.0 2 +7KI sp2_sp2_77 C10 C13 C19 C16 180.000 5.0 2 +7KI sp2_sp2_80 N3 C13 C19 H1 180.000 5.0 2 +7KI sp3_sp3_55 C5 C20 C21 H2 180.000 10.0 3 +7KI sp2_sp3_14 C2 C1 C24 C25 -90.000 20.0 6 +7KI sp3_sp3_10 C1 C24 C25 H26 180.000 10.0 3 +7KI sp2_sp3_8 C3 C2 C26 C27 -90.000 20.0 6 +7KI const_61 C4 C1 C2 C3 0.000 0.0 1 +7KI const_64 C24 C1 C2 C26 0.000 0.0 1 +7KI const_25 C1 C2 C3 N1 0.000 0.0 1 +7KI const_28 C26 C2 C3 C18 0.000 0.0 1 +7KI sp2_sp2_57 C17 C18 C3 C2 180.000 5.0 2 +7KI sp2_sp2_60 H8 C18 C3 N1 180.000 5.0 2 +7KI const_29 C2 C3 N1 C4 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7KI plan-1 C10 0.020 +7KI plan-1 C11 0.020 +7KI plan-1 C12 0.020 +7KI plan-1 C13 0.020 +7KI plan-1 C19 0.020 +7KI plan-1 C32 0.020 +7KI plan-1 C34 0.020 +7KI plan-1 N3 0.020 +7KI plan-1 O1 0.020 +7KI plan-2 C14 0.020 +7KI plan-2 C15 0.020 +7KI plan-2 C16 0.020 +7KI plan-2 C17 0.020 +7KI plan-2 C18 0.020 +7KI plan-2 C19 0.020 +7KI plan-2 C28 0.020 +7KI plan-2 C30 0.020 +7KI plan-2 N4 0.020 +7KI plan-3 C20 0.020 +7KI plan-3 C22 0.020 +7KI plan-3 C5 0.020 +7KI plan-3 C6 0.020 +7KI plan-3 C7 0.020 +7KI plan-3 C8 0.020 +7KI plan-3 C9 0.020 +7KI plan-3 N2 0.020 +7KI plan-3 O1 0.020 +7KI plan-4 C1 0.020 +7KI plan-4 C18 0.020 +7KI plan-4 C2 0.020 +7KI plan-4 C24 0.020 +7KI plan-4 C26 0.020 +7KI plan-4 C3 0.020 +7KI plan-4 C4 0.020 +7KI plan-4 C9 0.020 +7KI plan-4 N1 0.020 +7KI plan-5 C13 0.020 +7KI plan-5 C16 0.020 +7KI plan-5 C19 0.020 +7KI plan-5 H1 0.020 +7KI plan-6 C4 0.020 +7KI plan-6 C7 0.020 +7KI plan-6 C9 0.020 +7KI plan-6 H7 0.020 +7KI plan-7 C17 0.020 +7KI plan-7 C18 0.020 +7KI plan-7 C3 0.020 +7KI plan-7 H8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7KI ring-1 C10 YES +7KI ring-1 C11 YES +7KI ring-1 C12 YES +7KI ring-1 N3 YES +7KI ring-1 C13 YES +7KI ring-2 C14 YES +7KI ring-2 C16 YES +7KI ring-2 N4 YES +7KI ring-2 C15 YES +7KI ring-2 C17 YES +7KI ring-3 C5 YES +7KI ring-3 C7 YES +7KI ring-3 C8 YES +7KI ring-3 C6 YES +7KI ring-3 N2 YES +7KI ring-4 C2 YES +7KI ring-4 C3 YES +7KI ring-4 C1 YES +7KI ring-4 N1 YES +7KI ring-4 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7KI acedrg 289 "dictionary generator" +7KI acedrg_database 12 "data source" +7KI rdkit 2019.09.1 "Chemoinformatics tool" +7KI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +7KI servalcat 0.4.62 'optimization tool' diff --git a/7/7MT.cif b/7/7MT.cif new file mode 100644 index 0000000000..ff96377d32 --- /dev/null +++ b/7/7MT.cif @@ -0,0 +1,441 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7MT 7MT Tb-Xo4 NON-POLYMER 52 29 . + +data_comp_7MT + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7MT TB TB TB TB 2.00 43.828 28.264 2.904 +7MT C21 C21 C CR16 0 39.906 30.019 2.321 +7MT C10 C10 C CR6 0 45.404 27.070 4.953 +7MT C11 C11 C CR6 0 42.468 30.780 1.759 +7MT C01 C01 C CH2 0 46.740 28.594 2.360 +7MT C03 C03 C CH2 0 46.004 29.921 2.090 +7MT C04 C04 C CH2 0 45.847 26.492 1.254 +7MT C05 C05 C CH2 0 44.429 26.354 0.714 +7MT C07 C07 C CH2 0 44.091 28.478 -0.650 +7MT C08 C08 C CH2 0 44.950 29.655 -0.224 +7MT C13 C13 C CR16 0 45.449 26.365 6.146 +7MT C14 C14 C CR16 0 44.758 26.847 7.241 +7MT C15 C15 C CR16 0 44.037 28.018 7.122 +7MT C16 C16 C CR6 0 44.033 28.670 5.896 +7MT C18 C18 C C 0 43.266 29.959 5.683 +7MT C19 C19 C CR16 0 41.433 31.676 1.544 +7MT C20 C20 C CR16 0 40.137 31.285 1.824 +7MT C22 C22 C CR6 0 40.991 29.177 2.517 +7MT C24 C24 C C 0 40.804 27.777 3.063 +7MT C29 C29 C CH2 0 43.905 31.148 1.490 +7MT C30 C30 C CH2 0 46.139 26.569 3.735 +7MT N02 N02 N N30 0 45.926 27.343 2.483 +7MT N06 N06 N N31 0 43.736 27.644 0.517 +7MT N09 N09 N N30 0 44.782 29.976 1.228 +7MT N17 N17 N NRD6 0 44.704 28.207 4.828 +7MT N23 N23 N NRD6 0 42.252 29.551 2.249 +7MT O25 O25 O O 0 39.794 27.124 2.705 +7MT O26 O26 O OC -1 41.699 27.367 3.833 +7MT O27 O27 O OC -1 43.336 30.420 4.527 +7MT O28 O28 O O 0 42.625 30.475 6.631 +7MT H211 H211 H H 0 39.039 29.732 2.516 +7MT H012 H012 H H 0 47.247 28.717 3.191 +7MT H011 H011 H H 0 47.405 28.475 1.650 +7MT H031 H031 H H 0 46.661 30.540 1.705 +7MT H032 H032 H H 0 45.771 30.284 2.972 +7MT H042 H042 H H 0 46.406 26.875 0.546 +7MT H041 H041 H H 0 46.198 25.595 1.439 +7MT H051 H051 H H 0 43.906 25.812 1.339 +7MT H052 H052 H H 0 44.458 25.869 -0.138 +7MT H072 H072 H H 0 44.575 27.945 -1.315 +7MT H071 H071 H H 0 43.272 28.810 -1.070 +7MT H081 H081 H H 0 44.715 30.430 -0.776 +7MT H082 H082 H H 0 45.889 29.439 -0.410 +7MT H131 H131 H H 0 45.941 25.577 6.206 +7MT H141 H141 H H 0 44.780 26.381 8.064 +7MT H151 H151 H H 0 43.564 28.361 7.849 +7MT H191 H191 H H 0 41.609 32.526 1.208 +7MT H201 H201 H H 0 39.416 31.880 1.677 +7MT H292 H292 H H 0 44.236 31.676 2.263 +7MT H291 H291 H H 0 43.935 31.792 0.734 +7MT H302 H302 H H 0 45.876 25.621 3.599 +7MT H301 H301 H H 0 47.109 26.529 3.943 +7MT H061 H061 H H 0 42.822 27.472 0.478 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7MT C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +7MT C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +7MT C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +7MT C01 C(CHHN)(NCC)(H)2 +7MT C03 C(CHHN)(NCC)(H)2 +7MT C04 C(CHHN)(NCC)(H)2 +7MT C05 C(CHHN)(NCH)(H)2 +7MT C07 C(CHHN)(NCH)(H)2 +7MT C08 C(CHHN)(NCC)(H)2 +7MT C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +7MT C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +7MT C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +7MT C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +7MT C18 C(C[6a]C[6a]N[6a])(O)2 +7MT C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +7MT C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +7MT C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +7MT C24 C(C[6a]C[6a]N[6a])(O)2 +7MT C29 C(C[6a]C[6a]N[6a])(NCC)(H)2 +7MT C30 C(C[6a]C[6a]N[6a])(NCC)(H)2 +7MT N02 N(CC[6a]HH)(CCHH)2 +7MT N06 N(CCHH)2(H) +7MT N09 N(CC[6a]HH)(CCHH)2 +7MT N17 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +7MT N23 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +7MT O25 O(CC[6a]O) +7MT O26 O(CC[6a]O) +7MT O27 O(CC[6a]O) +7MT O28 O(CC[6a]O) +7MT H211 H(C[6a]C[6a]2) +7MT H012 H(CCHN) +7MT H011 H(CCHN) +7MT H031 H(CCHN) +7MT H032 H(CCHN) +7MT H042 H(CCHN) +7MT H041 H(CCHN) +7MT H051 H(CCHN) +7MT H052 H(CCHN) +7MT H072 H(CCHN) +7MT H071 H(CCHN) +7MT H081 H(CCHN) +7MT H082 H(CCHN) +7MT H131 H(C[6a]C[6a]2) +7MT H141 H(C[6a]C[6a]2) +7MT H151 H(C[6a]C[6a]2) +7MT H191 H(C[6a]C[6a]2) +7MT H201 H(C[6a]C[6a]2) +7MT H292 H(CC[6a]HN) +7MT H291 H(CC[6a]HN) +7MT H302 H(CC[6a]HN) +7MT H301 H(CC[6a]HN) +7MT H061 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7MT N23 TB SING n 2.65 0.2 2.65 0.2 +7MT N02 TB SING n 2.65 0.2 2.65 0.2 +7MT N06 TB SING n 2.65 0.2 2.65 0.2 +7MT N09 TB SING n 2.65 0.2 2.65 0.2 +7MT O26 TB SING n 2.6 0.2 2.6 0.2 +7MT N17 TB SING n 2.65 0.2 2.65 0.2 +7MT O27 TB SING n 2.6 0.2 2.6 0.2 +7MT C21 C20 DOUBLE y 1.380 0.0100 1.380 0.0100 +7MT C21 C22 SINGLE y 1.387 0.0100 1.387 0.0100 +7MT C10 C13 DOUBLE y 1.385 0.0104 1.385 0.0104 +7MT C10 C30 SINGLE n 1.506 0.0100 1.506 0.0100 +7MT C10 N17 SINGLE y 1.342 0.0100 1.342 0.0100 +7MT C11 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +7MT C11 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +7MT C11 N23 SINGLE y 1.342 0.0100 1.342 0.0100 +7MT C01 C03 SINGLE n 1.515 0.0200 1.515 0.0200 +7MT C01 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +7MT C03 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +7MT C04 C05 SINGLE n 1.513 0.0200 1.513 0.0200 +7MT C04 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +7MT C05 N06 SINGLE n 1.470 0.0113 1.470 0.0113 +7MT C07 C08 SINGLE n 1.513 0.0200 1.513 0.0200 +7MT C07 N06 SINGLE n 1.470 0.0113 1.470 0.0113 +7MT C08 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +7MT C13 C14 SINGLE y 1.381 0.0125 1.381 0.0125 +7MT C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +7MT C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +7MT C16 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +7MT C16 N17 DOUBLE y 1.343 0.0100 1.343 0.0100 +7MT C18 O27 SINGLE n 1.251 0.0186 1.251 0.0186 +7MT C18 O28 DOUBLE n 1.251 0.0186 1.251 0.0186 +7MT C19 C20 SINGLE y 1.381 0.0125 1.381 0.0125 +7MT C22 C24 SINGLE n 1.513 0.0100 1.513 0.0100 +7MT C22 N23 DOUBLE y 1.343 0.0100 1.343 0.0100 +7MT C24 O25 DOUBLE n 1.251 0.0186 1.251 0.0186 +7MT C24 O26 SINGLE n 1.251 0.0186 1.251 0.0186 +7MT C29 N09 SINGLE n 1.471 0.0100 1.471 0.0100 +7MT C30 N02 SINGLE n 1.471 0.0100 1.471 0.0100 +7MT C21 H211 SINGLE n 1.085 0.0150 0.933 0.0200 +7MT C01 H012 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C01 H011 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C03 H031 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C03 H032 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C04 H042 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C04 H041 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C05 H051 SINGLE n 1.092 0.0100 0.979 0.0178 +7MT C05 H052 SINGLE n 1.092 0.0100 0.979 0.0178 +7MT C07 H072 SINGLE n 1.092 0.0100 0.979 0.0178 +7MT C07 H071 SINGLE n 1.092 0.0100 0.979 0.0178 +7MT C08 H081 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C08 H082 SINGLE n 1.092 0.0100 0.980 0.0176 +7MT C13 H131 SINGLE n 1.085 0.0150 0.931 0.0200 +7MT C14 H141 SINGLE n 1.085 0.0150 0.946 0.0200 +7MT C15 H151 SINGLE n 1.085 0.0150 0.933 0.0200 +7MT C19 H191 SINGLE n 1.085 0.0150 0.931 0.0200 +7MT C20 H201 SINGLE n 1.085 0.0150 0.946 0.0200 +7MT C29 H292 SINGLE n 1.092 0.0100 0.991 0.0200 +7MT C29 H291 SINGLE n 1.092 0.0100 0.991 0.0200 +7MT C30 H302 SINGLE n 1.092 0.0100 0.991 0.0200 +7MT C30 H301 SINGLE n 1.092 0.0100 0.991 0.0200 +7MT N06 H061 SINGLE n 1.018 0.0520 0.927 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7MT TB O26 C24 109.47 5.0 +7MT TB O27 C18 109.47 5.0 +7MT C20 C21 C22 118.310 1.50 +7MT C20 C21 H211 120.858 1.50 +7MT C22 C21 H211 120.832 1.50 +7MT C13 C10 C30 121.536 1.76 +7MT C13 C10 N17 122.245 1.50 +7MT C30 C10 N17 116.219 1.63 +7MT C19 C11 C29 121.536 1.76 +7MT C19 C11 N23 122.245 1.50 +7MT C29 C11 N23 116.219 1.63 +7MT C03 C01 N02 113.357 3.00 +7MT C03 C01 H012 108.959 1.50 +7MT C03 C01 H011 108.959 1.50 +7MT N02 C01 H012 109.020 1.50 +7MT N02 C01 H011 109.020 1.50 +7MT H012 C01 H011 107.919 1.50 +7MT C01 C03 N09 113.357 3.00 +7MT C01 C03 H031 108.959 1.50 +7MT C01 C03 H032 108.959 1.50 +7MT N09 C03 H031 109.020 1.50 +7MT N09 C03 H032 109.020 1.50 +7MT H031 C03 H032 107.919 1.50 +7MT C05 C04 N02 112.815 2.45 +7MT C05 C04 H042 108.988 1.50 +7MT C05 C04 H041 108.988 1.50 +7MT N02 C04 H042 109.020 1.50 +7MT N02 C04 H041 109.020 1.50 +7MT H042 C04 H041 107.919 1.50 +7MT C04 C05 N06 112.179 3.00 +7MT C04 C05 H051 109.465 1.50 +7MT C04 C05 H052 109.465 1.50 +7MT N06 C05 H051 109.389 1.62 +7MT N06 C05 H052 109.389 1.62 +7MT H051 C05 H052 107.969 1.50 +7MT C08 C07 N06 112.179 3.00 +7MT C08 C07 H072 109.465 1.50 +7MT C08 C07 H071 109.465 1.50 +7MT N06 C07 H072 109.389 1.62 +7MT N06 C07 H071 109.389 1.62 +7MT H072 C07 H071 107.969 1.50 +7MT C07 C08 N09 112.815 2.45 +7MT C07 C08 H081 108.988 1.50 +7MT C07 C08 H082 108.988 1.50 +7MT N09 C08 H081 109.020 1.50 +7MT N09 C08 H082 109.020 1.50 +7MT H081 C08 H082 107.919 1.50 +7MT C10 C13 C14 118.790 1.50 +7MT C10 C13 H131 120.473 1.50 +7MT C14 C13 H131 120.736 1.50 +7MT C13 C14 C15 118.870 1.50 +7MT C13 C14 H141 120.565 1.50 +7MT C15 C14 H141 120.565 1.50 +7MT C14 C15 C16 118.310 1.50 +7MT C14 C15 H151 120.858 1.50 +7MT C16 C15 H151 120.832 1.50 +7MT C15 C16 C18 120.283 1.50 +7MT C15 C16 N17 122.827 1.50 +7MT C18 C16 N17 116.890 3.00 +7MT C16 C18 O27 117.039 2.54 +7MT C16 C18 O28 117.039 2.54 +7MT O27 C18 O28 125.921 2.17 +7MT C11 C19 C20 118.790 1.50 +7MT C11 C19 H191 120.473 1.50 +7MT C20 C19 H191 120.736 1.50 +7MT C21 C20 C19 118.870 1.50 +7MT C21 C20 H201 120.565 1.50 +7MT C19 C20 H201 120.565 1.50 +7MT C21 C22 C24 120.283 1.50 +7MT C21 C22 N23 122.827 1.50 +7MT C24 C22 N23 116.890 3.00 +7MT C22 C24 O25 117.039 2.54 +7MT C22 C24 O26 117.039 2.54 +7MT O25 C24 O26 125.921 2.17 +7MT C11 C29 N09 113.087 1.88 +7MT C11 C29 H292 108.979 1.50 +7MT C11 C29 H291 108.979 1.50 +7MT N09 C29 H292 109.100 2.14 +7MT N09 C29 H291 109.100 2.14 +7MT H292 C29 H291 107.825 3.00 +7MT C10 C30 N02 113.087 1.88 +7MT C10 C30 H302 108.979 1.50 +7MT C10 C30 H301 108.979 1.50 +7MT N02 C30 H302 109.100 2.14 +7MT N02 C30 H301 109.100 2.14 +7MT H302 C30 H301 107.825 3.00 +7MT C01 N02 C04 111.685 3.00 +7MT C01 N02 C30 111.304 2.99 +7MT C04 N02 C30 111.304 2.99 +7MT C05 N06 C07 113.957 2.11 +7MT C05 N06 H061 108.825 3.00 +7MT C07 N06 H061 108.825 3.00 +7MT C03 N09 C08 111.685 3.00 +7MT C03 N09 C29 111.304 2.99 +7MT C08 N09 C29 111.304 2.99 +7MT C10 N17 C16 118.958 1.50 +7MT C11 N23 C22 118.958 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7MT const_19 C19 C20 C21 C22 0.000 0.0 1 +7MT const_22 H201 C20 C21 H211 0.000 0.0 1 +7MT const_35 C20 C21 C22 N23 0.000 0.0 1 +7MT const_38 H211 C21 C22 C24 0.000 0.0 1 +7MT const_sp2_sp2_9 C13 C14 C15 C16 0.000 0.0 1 +7MT const_12 H141 C14 C15 H151 0.000 0.0 1 +7MT const_13 C14 C15 C16 N17 0.000 0.0 1 +7MT const_16 H151 C15 C16 C18 0.000 0.0 1 +7MT sp2_sp2_41 C15 C16 C18 O27 180.000 5.0 2 +7MT sp2_sp2_44 N17 C16 C18 O28 180.000 5.0 2 +7MT const_17 C15 C16 N17 C10 0.000 0.0 1 +7MT const_23 C11 C19 C20 C21 0.000 0.0 1 +7MT const_26 H191 C19 C20 H201 0.000 0.0 1 +7MT sp2_sp2_45 C21 C22 C24 O25 180.000 5.0 2 +7MT sp2_sp2_48 N23 C22 C24 O26 180.000 5.0 2 +7MT const_33 C21 C22 N23 C11 0.000 0.0 1 +7MT sp3_sp3_65 C11 C29 N09 C03 -60.000 10.0 3 +7MT sp3_sp3_71 C10 C30 N02 C01 -60.000 10.0 3 +7MT sp2_sp3_2 C13 C10 C30 N02 -90.000 20.0 6 +7MT const_39 C13 C10 N17 C16 0.000 0.0 1 +7MT const_sp2_sp2_1 N17 C10 C13 C14 0.000 0.0 1 +7MT const_sp2_sp2_4 C30 C10 C13 H131 0.000 0.0 1 +7MT const_27 N23 C11 C19 C20 0.000 0.0 1 +7MT const_30 C29 C11 C19 H191 0.000 0.0 1 +7MT sp2_sp3_8 C19 C11 C29 N09 -90.000 20.0 6 +7MT const_31 C19 C11 N23 C22 0.000 0.0 1 +7MT sp3_sp3_11 C03 C01 N02 C04 -60.000 10.0 3 +7MT sp3_sp3_1 N02 C01 C03 N09 180.000 10.0 3 +7MT sp3_sp3_17 C01 C03 N09 C08 -60.000 10.0 3 +7MT sp3_sp3_31 C05 C04 N02 C01 180.000 10.0 3 +7MT sp3_sp3_22 N02 C04 C05 N06 180.000 10.0 3 +7MT sp3_sp3_38 C04 C05 N06 C07 -60.000 10.0 3 +7MT sp3_sp3_52 C08 C07 N06 C05 180.000 10.0 3 +7MT sp3_sp3_43 N06 C07 C08 N09 180.000 10.0 3 +7MT sp3_sp3_58 C07 C08 N09 C03 180.000 10.0 3 +7MT const_sp2_sp2_5 C10 C13 C14 C15 0.000 0.0 1 +7MT const_sp2_sp2_8 H131 C13 C14 H141 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +7MT chir_1 N02 C30 C01 C04 both +7MT chir_2 N09 C29 C03 C08 both +7MT chir_3 N06 C05 C07 H061 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7MT plan-1 C11 0.020 +7MT plan-1 C19 0.020 +7MT plan-1 C20 0.020 +7MT plan-1 C21 0.020 +7MT plan-1 C22 0.020 +7MT plan-1 C24 0.020 +7MT plan-1 C29 0.020 +7MT plan-1 H191 0.020 +7MT plan-1 H201 0.020 +7MT plan-1 H211 0.020 +7MT plan-1 N23 0.020 +7MT plan-2 C10 0.020 +7MT plan-2 C13 0.020 +7MT plan-2 C14 0.020 +7MT plan-2 C15 0.020 +7MT plan-2 C16 0.020 +7MT plan-2 C18 0.020 +7MT plan-2 C30 0.020 +7MT plan-2 H131 0.020 +7MT plan-2 H141 0.020 +7MT plan-2 H151 0.020 +7MT plan-2 N17 0.020 +7MT plan-3 C16 0.020 +7MT plan-3 C18 0.020 +7MT plan-3 O27 0.020 +7MT plan-3 O28 0.020 +7MT plan-4 C22 0.020 +7MT plan-4 C24 0.020 +7MT plan-4 O25 0.020 +7MT plan-4 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7MT ring-1 C21 YES +7MT ring-1 C11 YES +7MT ring-1 C19 YES +7MT ring-1 C20 YES +7MT ring-1 C22 YES +7MT ring-1 N23 YES +7MT ring-2 C10 YES +7MT ring-2 C13 YES +7MT ring-2 C14 YES +7MT ring-2 C15 YES +7MT ring-2 C16 YES +7MT ring-2 N17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7MT acedrg 290 "dictionary generator" +7MT acedrg_database 12 "data source" +7MT rdkit 2019.09.1 "Chemoinformatics tool" +7MT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +7MT servalcat 0.4.62 'optimization tool' diff --git a/7/7OH.cif b/7/7OH.cif new file mode 100644 index 0000000000..e661ffd58e --- /dev/null +++ b/7/7OH.cif @@ -0,0 +1,686 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7OH 7OH Fe-Tetra(4-pyridyl)porphyrin NON-POLYMER 72 48 . + +data_comp_7OH + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7OH FE FE FE FE 2.00 11.633 7.965 9.936 +7OH CAZ CAZ C CR16 0 14.318 12.878 11.143 +7OH CBA CBA C CR16 0 14.988 13.937 11.721 +7OH NBB NBB N NRD6 0 15.345 13.974 13.004 +7OH CBC CBC C CR16 0 15.023 12.913 13.742 +7OH CBD CBD C CR16 0 14.355 11.811 13.249 +7OH CAY CAY C CR6 0 13.988 11.781 11.916 +7OH CAA CAA C C 0 13.262 10.610 11.335 +7OH CAJ CAJ C CR5 0 14.051 9.607 10.738 +7OH CAK CAK C CR15 0 15.322 9.172 11.072 +7OH CAL CAL C CR15 0 15.661 8.191 10.214 +7OH CAM CAM C CR5 0 14.604 8.009 9.339 +7OH NAN NAN N NRD5 -1 13.607 8.878 9.673 +7OH CAH CAH C CR5 0 11.856 10.609 11.431 +7OH NAI NAI N NRD5 0 11.138 9.449 11.454 +7OH CAG CAG C CR15 0 10.975 11.675 11.505 +7OH CAF CAF C CR15 0 9.727 11.175 11.581 +7OH CAE CAE C CR5 0 9.822 9.793 11.557 +7OH CAD CAD C C 0 8.804 8.820 11.608 +7OH CBQ CBQ C CR6 0 7.515 9.196 12.267 +7OH CBR CBR C CR16 0 7.331 9.043 13.628 +7OH CBS CBS C CR16 0 6.123 9.404 14.192 +7OH NBT NBT N NRD6 0 5.102 9.901 13.496 +7OH CBU CBU C CR16 0 5.287 10.045 12.186 +7OH CBV CBV C CR16 0 6.460 9.711 11.537 +7OH CAW CAW C CR5 0 8.886 7.517 11.085 +7OH NAX NAX N NRD5 -1 9.553 7.254 9.926 +7OH CAV CAV C CR15 0 8.375 6.330 11.581 +7OH CAU CAU C CR15 0 8.716 5.346 10.727 +7OH CAT CAT C CR5 0 9.441 5.915 9.695 +7OH CAC CAC C C 0 10.020 5.312 8.563 +7OH CBK CBK C CR6 0 9.257 4.189 7.936 +7OH CBL CBL C CR16 0 9.494 2.874 8.289 +7OH CBM CBM C CR16 0 8.764 1.870 7.683 +7OH NBN NBN N NRD6 0 7.828 2.089 6.763 +7OH CBO CBO C CR16 0 7.606 3.359 6.429 +7OH CBP CBP C CR16 0 8.286 4.426 6.982 +7OH CAR CAR C CR5 0 11.246 5.678 7.972 +7OH NAS NAS N NRD5 0 12.237 6.278 8.692 +7OH CAQ CAQ C CR15 0 11.672 5.543 6.662 +7OH CAP CAP C CR15 0 12.918 6.044 6.579 +7OH CAO CAO C CR5 0 13.278 6.497 7.838 +7OH CAB CAB C C 0 14.475 7.103 8.268 +7OH CBE CBE C CR6 0 15.723 6.758 7.521 +7OH CBF CBF C CR16 0 16.162 7.528 6.460 +7OH CBG CBG C CR16 0 17.320 7.171 5.798 +7OH NBH NBH N NRD6 0 18.059 6.111 6.121 +7OH CBI CBI C CR16 0 17.630 5.375 7.144 +7OH CBJ CBJ C CR16 0 16.484 5.656 7.862 +7OH H1 H1 H H 0 14.087 12.903 10.226 +7OH H2 H2 H H 0 15.206 14.679 11.179 +7OH H3 H3 H H 0 15.267 12.918 14.654 +7OH H4 H4 H H 0 14.150 11.083 13.818 +7OH H5 H5 H H 0 15.853 9.508 11.775 +7OH H6 H6 H H 0 16.474 7.713 10.205 +7OH H7 H7 H H 0 11.211 12.588 11.504 +7OH H8 H8 H H 0 8.929 11.673 11.644 +7OH H9 H9 H H 0 8.024 8.695 14.168 +7OH H10 H10 H H 0 6.013 9.294 15.123 +7OH H11 H11 H H 0 4.576 10.395 11.673 +7OH H12 H12 H H 0 6.539 9.834 10.603 +7OH H13 H13 H H 0 7.874 6.233 12.374 +7OH H14 H14 H H 0 8.499 4.433 10.811 +7OH H15 H15 H H 0 10.149 2.663 8.938 +7OH H16 H16 H H 0 8.938 0.976 7.935 +7OH H17 H17 H H 0 6.946 3.538 5.778 +7OH H18 H18 H H 0 8.090 5.310 6.709 +7OH H19 H19 H H 0 11.175 5.162 5.956 +7OH H20 H20 H H 0 13.456 6.080 5.805 +7OH H21 H21 H H 0 15.674 8.292 6.189 +7OH H22 H22 H H 0 17.607 7.707 5.076 +7OH H23 H23 H H 0 18.138 4.619 7.390 +7OH H24 H24 H H 0 16.224 5.099 8.582 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7OH CAZ C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CBA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH NBB N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +7OH CBC C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH CBD C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|N<2>,2|H<1>} +7OH CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +7OH CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +7OH CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +7OH CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +7OH CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|N<2>,2|H<1>} +7OH CBR C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CBS C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH NBT N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +7OH CBU C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH CBV C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +7OH CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +7OH CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|N<2>,2|H<1>} +7OH CBL C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CBM C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH NBN N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +7OH CBO C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH CBP C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +7OH CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +7OH CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +7OH CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +7OH CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|N<2>,2|H<1>} +7OH CBF C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH CBG C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH NBH N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +7OH CBI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +7OH CBJ C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +7OH H1 H(C[6a]C[6a]2) +7OH H2 H(C[6a]C[6a]N[6a]) +7OH H3 H(C[6a]C[6a]N[6a]) +7OH H4 H(C[6a]C[6a]2) +7OH H5 H(C[5a]C[5a]2) +7OH H6 H(C[5a]C[5a]2) +7OH H7 H(C[5a]C[5a]2) +7OH H8 H(C[5a]C[5a]2) +7OH H9 H(C[6a]C[6a]2) +7OH H10 H(C[6a]C[6a]N[6a]) +7OH H11 H(C[6a]C[6a]N[6a]) +7OH H12 H(C[6a]C[6a]2) +7OH H13 H(C[5a]C[5a]2) +7OH H14 H(C[5a]C[5a]2) +7OH H15 H(C[6a]C[6a]2) +7OH H16 H(C[6a]C[6a]N[6a]) +7OH H17 H(C[6a]C[6a]N[6a]) +7OH H18 H(C[6a]C[6a]2) +7OH H19 H(C[5a]C[5a]2) +7OH H20 H(C[5a]C[5a]2) +7OH H21 H(C[6a]C[6a]2) +7OH H22 H(C[6a]C[6a]N[6a]) +7OH H23 H(C[6a]C[6a]N[6a]) +7OH H24 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7OH NAS FE SING n 2.04 0.09 2.04 0.09 +7OH NAX FE SING n 2.04 0.09 2.04 0.09 +7OH FE NAN SING n 2.04 0.09 2.04 0.09 +7OH FE NAI SING n 2.04 0.09 2.04 0.09 +7OH CBF CBG DOUBLE y 1.381 0.0100 1.381 0.0100 +7OH CBG NBH SINGLE y 1.332 0.0124 1.332 0.0124 +7OH NBN CBO DOUBLE y 1.332 0.0124 1.332 0.0124 +7OH CBM NBN SINGLE y 1.332 0.0124 1.332 0.0124 +7OH CBO CBP SINGLE y 1.381 0.0100 1.381 0.0100 +7OH CBE CBF SINGLE y 1.381 0.0200 1.381 0.0200 +7OH NBH CBI DOUBLE y 1.332 0.0124 1.332 0.0124 +7OH CBL CBM DOUBLE y 1.381 0.0100 1.381 0.0100 +7OH CBK CBP DOUBLE y 1.381 0.0200 1.381 0.0200 +7OH CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +7OH CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CBK CBL SINGLE y 1.381 0.0200 1.381 0.0200 +7OH CAC CBK SINGLE n 1.493 0.0127 1.493 0.0127 +7OH CBI CBJ SINGLE y 1.381 0.0100 1.381 0.0100 +7OH CAB CBE SINGLE n 1.493 0.0127 1.493 0.0127 +7OH CBE CBJ DOUBLE y 1.381 0.0200 1.381 0.0200 +7OH CAC CAR DOUBLE n 1.402 0.0200 1.402 0.0200 +7OH CAR NAS SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAO CAB SINGLE n 1.402 0.0200 1.402 0.0200 +7OH NAS CAO DOUBLE y 1.359 0.0200 1.359 0.0200 +7OH CAT CAC SINGLE n 1.402 0.0200 1.402 0.0200 +7OH CAM CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +7OH CAU CAT DOUBLE y 1.383 0.0200 1.383 0.0200 +7OH NAX CAT SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAL CAM SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAM NAN SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAV CAU SINGLE y 1.351 0.0167 1.351 0.0167 +7OH CAK CAL DOUBLE y 1.351 0.0167 1.351 0.0167 +7OH CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAJ NAN SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAW CAV DOUBLE y 1.383 0.0200 1.383 0.0200 +7OH CAJ CAK SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAD CAW SINGLE n 1.402 0.0200 1.402 0.0200 +7OH CAA CAJ DOUBLE n 1.402 0.0200 1.402 0.0200 +7OH NAI CAE SINGLE y 1.359 0.0200 1.359 0.0200 +7OH CAH NAI DOUBLE y 1.359 0.0200 1.359 0.0200 +7OH CBU CBV DOUBLE y 1.381 0.0100 1.381 0.0100 +7OH CBQ CBV SINGLE y 1.381 0.0200 1.381 0.0200 +7OH CAE CAD DOUBLE n 1.402 0.0200 1.402 0.0200 +7OH CAD CBQ SINGLE n 1.493 0.0127 1.493 0.0127 +7OH CAA CAH SINGLE n 1.402 0.0200 1.402 0.0200 +7OH CAY CAA SINGLE n 1.493 0.0127 1.493 0.0127 +7OH CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAH CAG SINGLE y 1.383 0.0200 1.383 0.0200 +7OH CAZ CAY DOUBLE y 1.381 0.0200 1.381 0.0200 +7OH CAZ CBA SINGLE y 1.381 0.0100 1.381 0.0100 +7OH NBT CBU SINGLE y 1.332 0.0124 1.332 0.0124 +7OH CBQ CBR DOUBLE y 1.381 0.0200 1.381 0.0200 +7OH CBD CAY SINGLE y 1.381 0.0200 1.381 0.0200 +7OH CBA NBB DOUBLE y 1.332 0.0124 1.332 0.0124 +7OH CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +7OH CBC CBD DOUBLE y 1.381 0.0100 1.381 0.0100 +7OH NBB CBC SINGLE y 1.332 0.0124 1.332 0.0124 +7OH CBS NBT DOUBLE y 1.332 0.0124 1.332 0.0124 +7OH CBR CBS SINGLE y 1.381 0.0100 1.381 0.0100 +7OH CAZ H1 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CBA H2 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBC H3 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBD H4 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CAK H5 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAL H6 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAG H7 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAF H8 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CBR H9 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CBS H10 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBU H11 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBV H12 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CAV H13 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAU H14 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CBL H15 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CBM H16 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBO H17 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBP H18 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CAQ H19 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CAP H20 SINGLE n 1.085 0.0150 0.943 0.0139 +7OH CBF H21 SINGLE n 1.085 0.0150 0.946 0.0126 +7OH CBG H22 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBI H23 SINGLE n 1.085 0.0150 0.944 0.0200 +7OH CBJ H24 SINGLE n 1.085 0.0150 0.946 0.0126 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7OH CAY CAZ CBA 119.279 1.50 +7OH CAY CAZ H1 120.428 1.50 +7OH CBA CAZ H1 120.293 1.50 +7OH CAZ CBA NBB 123.687 1.50 +7OH CAZ CBA H2 118.325 1.50 +7OH NBB CBA H2 117.987 1.50 +7OH CBA NBB CBC 116.830 2.24 +7OH CBD CBC NBB 123.687 1.50 +7OH CBD CBC H3 118.325 1.50 +7OH NBB CBC H3 117.987 1.50 +7OH CAY CBD CBC 119.279 1.50 +7OH CAY CBD H4 120.428 1.50 +7OH CBC CBD H4 120.293 1.50 +7OH CAA CAY CAZ 121.382 1.50 +7OH CAA CAY CBD 121.382 1.50 +7OH CAZ CAY CBD 117.235 1.50 +7OH CAJ CAA CAH 126.493 3.00 +7OH CAJ CAA CAY 116.754 3.00 +7OH CAH CAA CAY 116.754 3.00 +7OH NAN CAJ CAK 108.433 1.50 +7OH NAN CAJ CAA 122.598 3.00 +7OH CAK CAJ CAA 128.970 3.00 +7OH CAL CAK CAJ 108.440 3.00 +7OH CAL CAK H5 126.244 1.50 +7OH CAJ CAK H5 125.316 3.00 +7OH CAM CAL CAK 108.440 3.00 +7OH CAM CAL H6 125.316 3.00 +7OH CAK CAL H6 126.244 1.50 +7OH CAB CAM CAL 128.970 3.00 +7OH CAB CAM NAN 122.598 3.00 +7OH CAL CAM NAN 108.433 1.50 +7OH CAM NAN CAJ 106.256 1.50 +7OH NAI CAH CAA 122.598 3.00 +7OH NAI CAH CAG 108.433 1.50 +7OH CAA CAH CAG 128.970 3.00 +7OH CAE NAI CAH 106.256 1.50 +7OH CAH CAG CAF 108.440 3.00 +7OH CAH CAG H7 125.316 3.00 +7OH CAF CAG H7 126.244 1.50 +7OH CAE CAF CAG 108.440 3.00 +7OH CAE CAF H8 125.316 3.00 +7OH CAG CAF H8 126.244 1.50 +7OH NAI CAE CAD 122.598 3.00 +7OH NAI CAE CAF 108.433 1.50 +7OH CAD CAE CAF 128.970 3.00 +7OH CAW CAD CAE 126.493 3.00 +7OH CAW CAD CBQ 116.754 3.00 +7OH CAE CAD CBQ 116.754 3.00 +7OH CBV CBQ CAD 121.382 1.50 +7OH CBV CBQ CBR 117.235 1.50 +7OH CAD CBQ CBR 121.382 1.50 +7OH CBQ CBR CBS 119.279 1.50 +7OH CBQ CBR H9 120.428 1.50 +7OH CBS CBR H9 120.293 1.50 +7OH NBT CBS CBR 123.687 1.50 +7OH NBT CBS H10 117.987 1.50 +7OH CBR CBS H10 118.325 1.50 +7OH CBU NBT CBS 116.830 2.24 +7OH CBV CBU NBT 123.687 1.50 +7OH CBV CBU H11 118.325 1.50 +7OH NBT CBU H11 117.987 1.50 +7OH CBU CBV CBQ 119.279 1.50 +7OH CBU CBV H12 120.293 1.50 +7OH CBQ CBV H12 120.428 1.50 +7OH NAX CAW CAV 108.433 1.50 +7OH NAX CAW CAD 122.598 3.00 +7OH CAV CAW CAD 128.970 3.00 +7OH CAT NAX CAW 106.256 1.50 +7OH CAU CAV CAW 108.440 3.00 +7OH CAU CAV H13 126.244 1.50 +7OH CAW CAV H13 125.316 3.00 +7OH CAT CAU CAV 108.440 3.00 +7OH CAT CAU H14 125.316 3.00 +7OH CAV CAU H14 126.244 1.50 +7OH CAC CAT CAU 128.970 3.00 +7OH CAC CAT NAX 122.598 3.00 +7OH CAU CAT NAX 108.433 1.50 +7OH CBK CAC CAR 116.754 3.00 +7OH CBK CAC CAT 116.754 3.00 +7OH CAR CAC CAT 126.493 3.00 +7OH CBP CBK CBL 117.235 1.50 +7OH CBP CBK CAC 121.382 1.50 +7OH CBL CBK CAC 121.382 1.50 +7OH CBM CBL CBK 119.279 1.50 +7OH CBM CBL H15 120.293 1.50 +7OH CBK CBL H15 120.428 1.50 +7OH NBN CBM CBL 123.687 1.50 +7OH NBN CBM H16 117.987 1.50 +7OH CBL CBM H16 118.325 1.50 +7OH CBO NBN CBM 116.830 2.24 +7OH NBN CBO CBP 123.687 1.50 +7OH NBN CBO H17 117.987 1.50 +7OH CBP CBO H17 118.325 1.50 +7OH CBO CBP CBK 119.279 1.50 +7OH CBO CBP H18 120.293 1.50 +7OH CBK CBP H18 120.428 1.50 +7OH CAQ CAR CAC 128.970 3.00 +7OH CAQ CAR NAS 108.433 1.50 +7OH CAC CAR NAS 122.598 3.00 +7OH CAR NAS CAO 106.256 1.50 +7OH CAP CAQ CAR 108.440 3.00 +7OH CAP CAQ H19 126.244 1.50 +7OH CAR CAQ H19 125.316 3.00 +7OH CAQ CAP CAO 108.440 3.00 +7OH CAQ CAP H20 126.244 1.50 +7OH CAO CAP H20 125.316 3.00 +7OH CAP CAO CAB 128.970 3.00 +7OH CAP CAO NAS 108.433 1.50 +7OH CAB CAO NAS 122.598 3.00 +7OH CBE CAB CAO 116.754 3.00 +7OH CBE CAB CAM 116.754 3.00 +7OH CAO CAB CAM 126.493 3.00 +7OH CBF CBE CAB 121.382 1.50 +7OH CBF CBE CBJ 117.235 1.50 +7OH CAB CBE CBJ 121.382 1.50 +7OH CBG CBF CBE 119.279 1.50 +7OH CBG CBF H21 120.293 1.50 +7OH CBE CBF H21 120.428 1.50 +7OH CBF CBG NBH 123.687 1.50 +7OH CBF CBG H22 118.325 1.50 +7OH NBH CBG H22 117.987 1.50 +7OH CBG NBH CBI 116.830 2.24 +7OH NBH CBI CBJ 123.687 1.50 +7OH NBH CBI H23 117.987 1.50 +7OH CBJ CBI H23 118.325 1.50 +7OH CBI CBJ CBE 119.279 1.50 +7OH CBI CBJ H24 120.293 1.50 +7OH CBE CBJ H24 120.428 1.50 +7OH NAX FE NAN 180.000 6.000 +7OH NAX FE NAI 90.000 6.00 +7OH NAX FE NAS 90.000 6.00 +7OH NAN FE NAI 90.000 6.00 +7OH NAN FE NAS 90.000 6.00 +7OH NAI FE NAS 180.000 6.000 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7OH const_185 CAY CAZ CBA NBB 0.000 0.0 1 +7OH const_188 H1 CAZ CBA H2 0.000 0.0 1 +7OH const_51 CBD CAY CAZ CBA 0.000 0.0 1 +7OH const_54 CAA CAY CAZ H1 0.000 0.0 1 +7OH const_15 CAL CAM NAN CAJ 0.000 0.0 1 +7OH sp2_sp2_145 CBE CAB CAM CAL 180.000 5.0 2 +7OH sp2_sp2_148 CAO CAB CAM NAN 180.000 5.0 2 +7OH const_sp2_sp2_1 CAG CAH NAI CAE 0.000 0.0 1 +7OH const_181 CAF CAG CAH NAI 0.000 0.0 1 +7OH const_184 H7 CAG CAH CAA 0.000 0.0 1 +7OH const_sp2_sp2_3 CAF CAE NAI CAH 0.000 0.0 1 +7OH const_sp2_sp2_9 CAE CAF CAG CAH 0.000 0.0 1 +7OH const_12 H8 CAF CAG H7 0.000 0.0 1 +7OH const_sp2_sp2_5 NAI CAE CAF CAG 0.000 0.0 1 +7OH const_sp2_sp2_8 CAD CAE CAF H8 0.000 0.0 1 +7OH sp2_sp2_165 CAW CAD CAE CAF 180.000 5.0 2 +7OH sp2_sp2_168 CBQ CAD CAE NAI 180.000 5.0 2 +7OH sp2_sp2_169 CAW CAD CBQ CBV 180.000 5.0 2 +7OH sp2_sp2_172 CAE CAD CBQ CBR 180.000 5.0 2 +7OH sp2_sp2_157 CAE CAD CAW CAV 180.000 5.0 2 +7OH sp2_sp2_160 CBQ CAD CAW NAX 180.000 5.0 2 +7OH const_189 CBV CBQ CBR CBS 0.000 0.0 1 +7OH const_192 CAD CBQ CBR H9 0.000 0.0 1 +7OH const_99 CBR CBQ CBV CBU 0.000 0.0 1 +7OH const_102 CAD CBQ CBV H12 0.000 0.0 1 +7OH const_111 CBQ CBR CBS NBT 0.000 0.0 1 +7OH const_114 H9 CBR CBS H10 0.000 0.0 1 +7OH const_65 CAZ CBA NBB CBC 0.000 0.0 1 +7OH const_109 CBR CBS NBT CBU 0.000 0.0 1 +7OH const_107 CBV CBU NBT CBS 0.000 0.0 1 +7OH const_103 NBT CBU CBV CBQ 0.000 0.0 1 +7OH const_106 H11 CBU CBV H12 0.000 0.0 1 +7OH const_39 CAV CAW NAX CAT 0.000 0.0 1 +7OH const_149 CAU CAV CAW NAX 0.000 0.0 1 +7OH const_152 H13 CAV CAW CAD 0.000 0.0 1 +7OH const_41 CAU CAT NAX CAW 0.000 0.0 1 +7OH const_47 CAT CAU CAV CAW 0.000 0.0 1 +7OH const_50 H14 CAU CAV H13 0.000 0.0 1 +7OH const_43 NAX CAT CAU CAV 0.000 0.0 1 +7OH const_46 CAC CAT CAU H14 0.000 0.0 1 +7OH sp2_sp2_141 CBK CAC CAT CAU 180.000 5.0 2 +7OH sp2_sp2_144 CAR CAC CAT NAX 180.000 5.0 2 +7OH sp2_sp2_119 CAR CAC CBK CBP 180.000 5.0 2 +7OH sp2_sp2_122 CAT CAC CBK CBL 180.000 5.0 2 +7OH sp2_sp2_131 CBK CAC CAR CAQ 180.000 5.0 2 +7OH sp2_sp2_134 CAT CAC CAR NAS 180.000 5.0 2 +7OH const_63 CBD CBC NBB CBA 0.000 0.0 1 +7OH const_115 CBP CBK CBL CBM 0.000 0.0 1 +7OH const_118 CAC CBK CBL H15 0.000 0.0 1 +7OH const_83 CBL CBK CBP CBO 0.000 0.0 1 +7OH const_86 CAC CBK CBP H18 0.000 0.0 1 +7OH const_95 CBK CBL CBM NBN 0.000 0.0 1 +7OH const_98 H15 CBL CBM H16 0.000 0.0 1 +7OH const_93 CBL CBM NBN CBO 0.000 0.0 1 +7OH const_91 CBP CBO NBN CBM 0.000 0.0 1 +7OH const_87 NBN CBO CBP CBK 0.000 0.0 1 +7OH const_90 H17 CBO CBP H18 0.000 0.0 1 +7OH const_135 CAQ CAR NAS CAO 0.000 0.0 1 +7OH const_25 CAP CAQ CAR NAS 0.000 0.0 1 +7OH const_28 H19 CAQ CAR CAC 0.000 0.0 1 +7OH const_37 CAP CAO NAS CAR 0.000 0.0 1 +7OH const_29 CAO CAP CAQ CAR 0.000 0.0 1 +7OH const_32 H20 CAP CAQ H19 0.000 0.0 1 +7OH const_33 NAS CAO CAP CAQ 0.000 0.0 1 +7OH const_36 CAB CAO CAP H20 0.000 0.0 1 +7OH const_59 NBB CBC CBD CAY 0.000 0.0 1 +7OH const_62 H3 CBC CBD H4 0.000 0.0 1 +7OH sp2_sp2_137 CBE CAB CAO CAP 180.000 5.0 2 +7OH sp2_sp2_140 CAM CAB CAO NAS 180.000 5.0 2 +7OH sp2_sp2_123 CAO CAB CBE CBF 180.000 5.0 2 +7OH sp2_sp2_126 CAM CAB CBE CBJ 180.000 5.0 2 +7OH const_67 CBJ CBE CBF CBG 0.000 0.0 1 +7OH const_70 CAB CBE CBF H21 0.000 0.0 1 +7OH const_127 CBF CBE CBJ CBI 0.000 0.0 1 +7OH const_130 CAB CBE CBJ H24 0.000 0.0 1 +7OH const_71 CBE CBF CBG NBH 0.000 0.0 1 +7OH const_74 H21 CBF CBG H22 0.000 0.0 1 +7OH const_75 CBF CBG NBH CBI 0.000 0.0 1 +7OH const_77 CBJ CBI NBH CBG 0.000 0.0 1 +7OH const_79 NBH CBI CBJ CBE 0.000 0.0 1 +7OH const_82 H23 CBI CBJ H24 0.000 0.0 1 +7OH const_55 CAZ CAY CBD CBC 0.000 0.0 1 +7OH const_58 CAA CAY CBD H4 0.000 0.0 1 +7OH sp2_sp2_177 CAJ CAA CAY CAZ 180.000 5.0 2 +7OH sp2_sp2_180 CAH CAA CAY CBD 180.000 5.0 2 +7OH sp2_sp2_173 CAJ CAA CAH CAG 180.000 5.0 2 +7OH sp2_sp2_176 CAY CAA CAH NAI 180.000 5.0 2 +7OH sp2_sp2_161 CAH CAA CAJ CAK 180.000 5.0 2 +7OH sp2_sp2_164 CAY CAA CAJ NAN 180.000 5.0 2 +7OH const_13 CAK CAJ NAN CAM 0.000 0.0 1 +7OH const_153 NAN CAJ CAK CAL 0.000 0.0 1 +7OH const_156 CAA CAJ CAK H5 0.000 0.0 1 +7OH const_21 CAJ CAK CAL CAM 0.000 0.0 1 +7OH const_24 H5 CAK CAL H6 0.000 0.0 1 +7OH const_17 CAK CAL CAM NAN 0.000 0.0 1 +7OH const_20 H6 CAL CAM CAB 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7OH plan-1 CAA 0.020 +7OH plan-1 CAY 0.020 +7OH plan-1 CAZ 0.020 +7OH plan-1 CBA 0.020 +7OH plan-1 CBC 0.020 +7OH plan-1 CBD 0.020 +7OH plan-1 H1 0.020 +7OH plan-1 H2 0.020 +7OH plan-1 H3 0.020 +7OH plan-1 H4 0.020 +7OH plan-1 NBB 0.020 +7OH plan-2 CAA 0.020 +7OH plan-2 CAB 0.020 +7OH plan-2 CAJ 0.020 +7OH plan-2 CAK 0.020 +7OH plan-2 CAL 0.020 +7OH plan-2 CAM 0.020 +7OH plan-2 H5 0.020 +7OH plan-2 H6 0.020 +7OH plan-2 NAN 0.020 +7OH plan-3 CAA 0.020 +7OH plan-3 CAD 0.020 +7OH plan-3 CAE 0.020 +7OH plan-3 CAF 0.020 +7OH plan-3 CAG 0.020 +7OH plan-3 CAH 0.020 +7OH plan-3 H7 0.020 +7OH plan-3 H8 0.020 +7OH plan-3 NAI 0.020 +7OH plan-4 CAD 0.020 +7OH plan-4 CBQ 0.020 +7OH plan-4 CBR 0.020 +7OH plan-4 CBS 0.020 +7OH plan-4 CBU 0.020 +7OH plan-4 CBV 0.020 +7OH plan-4 H10 0.020 +7OH plan-4 H11 0.020 +7OH plan-4 H12 0.020 +7OH plan-4 H9 0.020 +7OH plan-4 NBT 0.020 +7OH plan-5 CAC 0.020 +7OH plan-5 CAD 0.020 +7OH plan-5 CAT 0.020 +7OH plan-5 CAU 0.020 +7OH plan-5 CAV 0.020 +7OH plan-5 CAW 0.020 +7OH plan-5 H13 0.020 +7OH plan-5 H14 0.020 +7OH plan-5 NAX 0.020 +7OH plan-6 CAC 0.020 +7OH plan-6 CBK 0.020 +7OH plan-6 CBL 0.020 +7OH plan-6 CBM 0.020 +7OH plan-6 CBO 0.020 +7OH plan-6 CBP 0.020 +7OH plan-6 H15 0.020 +7OH plan-6 H16 0.020 +7OH plan-6 H17 0.020 +7OH plan-6 H18 0.020 +7OH plan-6 NBN 0.020 +7OH plan-7 CAB 0.020 +7OH plan-7 CAC 0.020 +7OH plan-7 CAO 0.020 +7OH plan-7 CAP 0.020 +7OH plan-7 CAQ 0.020 +7OH plan-7 CAR 0.020 +7OH plan-7 H19 0.020 +7OH plan-7 H20 0.020 +7OH plan-7 NAS 0.020 +7OH plan-8 CAB 0.020 +7OH plan-8 CBE 0.020 +7OH plan-8 CBF 0.020 +7OH plan-8 CBG 0.020 +7OH plan-8 CBI 0.020 +7OH plan-8 CBJ 0.020 +7OH plan-8 H21 0.020 +7OH plan-8 H22 0.020 +7OH plan-8 H23 0.020 +7OH plan-8 H24 0.020 +7OH plan-8 NBH 0.020 +7OH plan-9 CAA 0.020 +7OH plan-9 CAH 0.020 +7OH plan-9 CAJ 0.020 +7OH plan-9 CAY 0.020 +7OH plan-10 CAD 0.020 +7OH plan-10 CAE 0.020 +7OH plan-10 CAW 0.020 +7OH plan-10 CBQ 0.020 +7OH plan-11 CAC 0.020 +7OH plan-11 CAR 0.020 +7OH plan-11 CAT 0.020 +7OH plan-11 CBK 0.020 +7OH plan-12 CAB 0.020 +7OH plan-12 CAM 0.020 +7OH plan-12 CAO 0.020 +7OH plan-12 CBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7OH ring-1 CAZ YES +7OH ring-1 CBA YES +7OH ring-1 NBB YES +7OH ring-1 CBC YES +7OH ring-1 CBD YES +7OH ring-1 CAY YES +7OH ring-2 CAJ YES +7OH ring-2 CAK YES +7OH ring-2 CAL YES +7OH ring-2 CAM YES +7OH ring-2 NAN YES +7OH ring-3 CAH YES +7OH ring-3 NAI YES +7OH ring-3 CAG YES +7OH ring-3 CAF YES +7OH ring-3 CAE YES +7OH ring-4 CBQ YES +7OH ring-4 CBR YES +7OH ring-4 CBS YES +7OH ring-4 NBT YES +7OH ring-4 CBU YES +7OH ring-4 CBV YES +7OH ring-5 CAW YES +7OH ring-5 NAX YES +7OH ring-5 CAV YES +7OH ring-5 CAU YES +7OH ring-5 CAT YES +7OH ring-6 CBK YES +7OH ring-6 CBL YES +7OH ring-6 CBM YES +7OH ring-6 NBN YES +7OH ring-6 CBO YES +7OH ring-6 CBP YES +7OH ring-7 CAR YES +7OH ring-7 NAS YES +7OH ring-7 CAQ YES +7OH ring-7 CAP YES +7OH ring-7 CAO YES +7OH ring-8 CBE YES +7OH ring-8 CBF YES +7OH ring-8 CBG YES +7OH ring-8 NBH YES +7OH ring-8 CBI YES +7OH ring-8 CBJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7OH acedrg 289 "dictionary generator" +7OH acedrg_database 12 "data source" +7OH rdkit 2019.09.1 "Chemoinformatics tool" +7OH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +7OH servalcat 0.4.62 'optimization tool' diff --git a/7/7PR.cif b/7/7PR.cif new file mode 100644 index 0000000000..2750baa50a --- /dev/null +++ b/7/7PR.cif @@ -0,0 +1,193 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7PR 7PR "praseodymium triacetate" NON-POLYMER 21 12 . + +data_comp_7PR + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7PR PR PR PR PR 3.00 0.638 0.261 27.996 +7PR C1 C1 C C 0 3.345 1.118 26.287 +7PR C2 C2 C C 0 -1.276 -2.382 28.044 +7PR C3 C3 C CH3 0 -0.632 -3.222 26.975 +7PR O5 O5 O O 0 3.371 1.445 25.079 +7PR C C C CH3 0 3.788 2.126 27.310 +7PR O O O OC -1 2.969 -0.002 26.698 +7PR O3 O3 O OC -1 -0.824 2.477 27.638 +7PR C4 C4 C C 0 -0.064 3.450 27.428 +7PR O4 O4 O O 0 0.590 4.029 28.322 +7PR C5 C5 C CH3 0 0.073 3.957 26.019 +7PR O1 O1 O OC -1 -0.547 -1.901 28.940 +7PR O2 O2 O O 0 -2.513 -2.207 27.981 +7PR H1 H1 H H 0 0.314 -3.320 27.161 +7PR H2 H2 H H 0 -0.746 -2.795 26.113 +7PR H3 H3 H H 0 -1.047 -4.097 26.956 +7PR H4 H4 H H 0 4.049 2.948 26.868 +7PR H5 H5 H H 0 4.544 1.776 27.805 +7PR H6 H6 H H 0 3.061 2.309 27.924 +7PR H7 H7 H H 0 -0.469 3.418 25.423 +7PR H8 H8 H H 0 1.000 3.904 25.743 +7PR H9 H9 H H 0 -0.222 4.879 25.975 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7PR C1 C(CH3)(O)2 +7PR C2 C(CH3)(O)2 +7PR C3 C(COO)(H)3 +7PR O5 O(CCO) +7PR C C(COO)(H)3 +7PR O O(CCO) +7PR O3 O(CCO) +7PR C4 C(CH3)(O)2 +7PR O4 O(CCO) +7PR C5 C(COO)(H)3 +7PR O1 O(CCO) +7PR O2 O(CCO) +7PR H1 H(CCHH) +7PR H2 H(CCHH) +7PR H3 H(CCHH) +7PR H4 H(CCHH) +7PR H5 H(CCHH) +7PR H6 H(CCHH) +7PR H7 H(CCHH) +7PR H8 H(CCHH) +7PR H9 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7PR O3 PR SING n 2.69 0.2 2.69 0.2 +7PR PR O1 SING n 2.69 0.2 2.69 0.2 +7PR PR O SING n 2.69 0.2 2.69 0.2 +7PR C1 O5 DOUBLE n 1.251 0.0200 1.251 0.0200 +7PR C1 C SINGLE n 1.502 0.0200 1.502 0.0200 +7PR C1 O SINGLE n 1.251 0.0200 1.251 0.0200 +7PR C2 C3 SINGLE n 1.502 0.0200 1.502 0.0200 +7PR C2 O1 SINGLE n 1.251 0.0200 1.251 0.0200 +7PR C2 O2 DOUBLE n 1.251 0.0200 1.251 0.0200 +7PR O3 C4 SINGLE n 1.251 0.0200 1.251 0.0200 +7PR C4 O4 DOUBLE n 1.251 0.0200 1.251 0.0200 +7PR C4 C5 SINGLE n 1.502 0.0200 1.502 0.0200 +7PR C3 H1 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C3 H2 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C3 H3 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C H4 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C H5 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C H6 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C5 H7 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C5 H8 SINGLE n 1.092 0.0100 0.969 0.0158 +7PR C5 H9 SINGLE n 1.092 0.0100 0.969 0.0158 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7PR PR O3 C4 109.47 5.0 +7PR PR O1 C2 109.47 5.0 +7PR PR O C1 109.47 5.0 +7PR O5 C1 C 117.966 3.00 +7PR O5 C1 O 124.069 3.00 +7PR C C1 O 117.966 3.00 +7PR C3 C2 O1 117.966 3.00 +7PR C3 C2 O2 117.966 3.00 +7PR O1 C2 O2 124.069 3.00 +7PR C2 C3 H1 109.683 1.50 +7PR C2 C3 H2 109.683 1.50 +7PR C2 C3 H3 109.683 1.50 +7PR H1 C3 H2 109.386 2.29 +7PR H1 C3 H3 109.386 2.29 +7PR H2 C3 H3 109.386 2.29 +7PR C1 C H4 109.683 1.50 +7PR C1 C H5 109.683 1.50 +7PR C1 C H6 109.683 1.50 +7PR H4 C H5 109.386 2.29 +7PR H4 C H6 109.386 2.29 +7PR H5 C H6 109.386 2.29 +7PR O3 C4 O4 124.069 3.00 +7PR O3 C4 C5 117.966 3.00 +7PR O4 C4 C5 117.966 3.00 +7PR C4 C5 H7 109.683 1.50 +7PR C4 C5 H8 109.683 1.50 +7PR C4 C5 H9 109.683 1.50 +7PR H7 C5 H8 109.386 2.29 +7PR H7 C5 H9 109.386 2.29 +7PR H8 C5 H9 109.386 2.29 +7PR O1 PR O3 120.001 5.0 +7PR O1 PR O 120.001 5.0 +7PR O3 PR O 119.999 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7PR sp2_sp3_1 O5 C1 C H4 0.000 20.0 6 +7PR sp2_sp3_7 O1 C2 C3 H1 0.000 20.0 6 +7PR sp2_sp3_13 O3 C4 C5 H7 0.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7PR plan-1 C 0.020 +7PR plan-1 C1 0.020 +7PR plan-1 O 0.020 +7PR plan-1 O5 0.020 +7PR plan-2 C2 0.020 +7PR plan-2 C3 0.020 +7PR plan-2 O1 0.020 +7PR plan-2 O2 0.020 +7PR plan-3 C4 0.020 +7PR plan-3 C5 0.020 +7PR plan-3 O3 0.020 +7PR plan-3 O4 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7PR acedrg 290 "dictionary generator" +7PR acedrg_database 12 "data source" +7PR rdkit 2019.09.1 "Chemoinformatics tool" +7PR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +7PR servalcat 0.4.62 'optimization tool' diff --git a/7/7Q8.cif b/7/7Q8.cif new file mode 100644 index 0000000000..2c895be3c0 --- /dev/null +++ b/7/7Q8.cif @@ -0,0 +1,322 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7Q8 7Q8 . NON-POLYMER 32 19 . + +data_comp_7Q8 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7Q8 IN1 IN1 IN IN 2.00 33.301 -1.347 30.967 +7Q8 C1 C1 C CR66 0 32.108 1.999 28.535 +7Q8 C6 C6 C CR66 0 32.340 0.612 28.706 +7Q8 C7 C7 C CR16 0 31.624 2.737 29.631 +7Q8 C8 C8 C CR16 0 31.395 2.102 30.811 +7Q8 C9 C9 C CR6 0 31.638 0.712 30.900 +7Q8 N1 N1 N NRD6 0 32.110 -0.018 29.899 +7Q8 C10 C10 C C1 0 31.421 0.006 32.170 +7Q8 N2 N2 N N 0 31.946 -1.125 32.401 +7Q8 N3 N3 N N 0 31.043 -2.135 32.703 +7Q8 C13 C13 C C 0 31.196 -3.271 32.120 +7Q8 S1 S1 S S1 -1 31.934 -3.301 30.618 +7Q8 N4 N4 N NH0 0 30.783 -4.389 32.729 +7Q8 C16 C16 C CH3 0 29.409 -4.891 32.570 +7Q8 C17 C17 C CH3 0 31.684 -5.179 33.587 +7Q8 C2 C2 C CR16 0 32.825 -0.141 27.618 +7Q8 C3 C3 C CR16 0 33.065 0.464 26.418 +7Q8 C4 C4 C CR16 0 32.836 1.837 26.247 +7Q8 C5 C5 C CR16 0 32.368 2.591 27.278 +7Q8 CL1 CL1 CL CL -1 34.716 -2.763 32.363 +7Q8 H1 H1 H H 0 31.459 3.661 29.544 +7Q8 H2 H2 H H 0 31.071 2.578 31.556 +7Q8 H3 H3 H H 0 30.946 0.442 32.866 +7Q8 H6 H6 H H 0 28.902 -4.285 31.999 +7Q8 H7 H7 H H 0 28.976 -4.946 33.442 +7Q8 H8 H8 H H 0 29.428 -5.775 32.162 +7Q8 H9 H9 H H 0 32.561 -4.756 33.623 +7Q8 H10 H10 H H 0 31.778 -6.079 33.223 +7Q8 H11 H11 H H 0 31.317 -5.232 34.488 +7Q8 H12 H12 H H 0 32.983 -1.066 27.723 +7Q8 H13 H13 H H 0 33.389 -0.049 25.696 +7Q8 H14 H14 H H 0 33.007 2.239 25.411 +7Q8 H15 H15 H H 0 32.218 3.512 27.152 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7Q8 C1 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +7Q8 C6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +7Q8 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +7Q8 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +7Q8 C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CHN){1|H<1>,2|C<3>} +7Q8 N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){2|H<1>,3|C<3>} +7Q8 C10 C(C[6a]C[6a]N[6a])(NN)(H) +7Q8 N2 N(CC[6a]H)(NC) +7Q8 N3 N(CNS)(NC) +7Q8 C13 C(NCC)(NN)(S) +7Q8 S1 S(CNN) +7Q8 N4 N(CH3)2(CNS) +7Q8 C16 C(NCC)(H)3 +7Q8 C17 C(NCC)(H)3 +7Q8 C2 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +7Q8 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +7Q8 C4 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7Q8 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +7Q8 CL1 Cl +7Q8 H1 H(C[6a]C[6a,6a]C[6a]) +7Q8 H2 H(C[6a]C[6a]2) +7Q8 H3 H(CC[6a]N) +7Q8 H6 H(CHHN) +7Q8 H7 H(CHHN) +7Q8 H8 H(CHHN) +7Q8 H9 H(CHHN) +7Q8 H10 H(CHHN) +7Q8 H11 H(CHHN) +7Q8 H12 H(C[6a]C[6a,6a]C[6a]) +7Q8 H13 H(C[6a]C[6a]2) +7Q8 H14 H(C[6a]C[6a]2) +7Q8 H15 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7Q8 N2 IN1 SING n 2.13 0.2 2.13 0.2 +7Q8 IN1 CL1 SING n 2.44 0.2 2.44 0.2 +7Q8 S1 IN1 SING n 2.47 0.2 2.47 0.2 +7Q8 N1 IN1 SING n 2.13 0.2 2.13 0.2 +7Q8 C1 C6 SINGLE y 1.418 0.0100 1.418 0.0100 +7Q8 C1 C7 DOUBLE y 1.409 0.0100 1.409 0.0100 +7Q8 C1 C5 SINGLE y 1.414 0.0112 1.414 0.0112 +7Q8 C6 N1 DOUBLE y 1.368 0.0100 1.368 0.0100 +7Q8 C6 C2 SINGLE y 1.410 0.0138 1.410 0.0138 +7Q8 C7 C8 SINGLE y 1.360 0.0100 1.360 0.0100 +7Q8 C8 C9 DOUBLE y 1.412 0.0100 1.412 0.0100 +7Q8 C9 N1 SINGLE y 1.323 0.0100 1.323 0.0100 +7Q8 C9 C10 SINGLE n 1.467 0.0100 1.467 0.0100 +7Q8 C10 N2 DOUBLE n 1.268 0.0105 1.268 0.0105 +7Q8 N2 N3 SINGLE n 1.387 0.0143 1.387 0.0143 +7Q8 N3 C13 DOUBLE n 1.284 0.0200 1.284 0.0200 +7Q8 C13 S1 SINGLE n 1.674 0.0190 1.674 0.0190 +7Q8 C13 N4 SINGLE n 1.325 0.0200 1.325 0.0200 +7Q8 N4 C16 SINGLE n 1.450 0.0200 1.450 0.0200 +7Q8 N4 C17 SINGLE n 1.450 0.0200 1.450 0.0200 +7Q8 C2 C3 DOUBLE y 1.364 0.0110 1.364 0.0110 +7Q8 C3 C4 SINGLE y 1.401 0.0145 1.401 0.0145 +7Q8 C4 C5 DOUBLE y 1.360 0.0112 1.360 0.0112 +7Q8 C7 H1 SINGLE n 1.085 0.0150 0.943 0.0174 +7Q8 C8 H2 SINGLE n 1.085 0.0150 0.942 0.0173 +7Q8 C10 H3 SINGLE n 1.085 0.0150 0.949 0.0200 +7Q8 C16 H6 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C16 H7 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C16 H8 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C17 H9 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C17 H10 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C17 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +7Q8 C2 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +7Q8 C3 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +7Q8 C4 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +7Q8 C5 H15 SINGLE n 1.085 0.0150 0.941 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7Q8 IN1 S1 C13 109.47 5.0 +7Q8 C6 C1 C7 118.821 1.50 +7Q8 C6 C1 C5 119.051 1.50 +7Q8 C7 C1 C5 122.128 1.50 +7Q8 C1 C6 N1 122.136 1.50 +7Q8 C1 C6 C2 119.291 1.50 +7Q8 N1 C6 C2 118.573 1.50 +7Q8 C1 C7 C8 119.587 1.50 +7Q8 C1 C7 H1 120.022 1.50 +7Q8 C8 C7 H1 120.390 1.50 +7Q8 C7 C8 C9 118.659 1.50 +7Q8 C7 C8 H2 120.764 1.50 +7Q8 C9 C8 H2 120.577 1.50 +7Q8 C8 C9 N1 123.356 1.50 +7Q8 C8 C9 C10 120.828 1.50 +7Q8 N1 C9 C10 115.816 1.50 +7Q8 C6 N1 C9 117.441 1.50 +7Q8 C9 C10 N2 120.983 2.86 +7Q8 C9 C10 H3 119.740 2.34 +7Q8 N2 C10 H3 119.277 1.50 +7Q8 C10 N2 N3 112.971 3.00 +7Q8 N2 N3 C13 119.278 2.42 +7Q8 N3 C13 S1 121.746 3.00 +7Q8 N3 C13 N4 117.631 3.00 +7Q8 S1 C13 N4 120.623 3.00 +7Q8 C13 N4 C16 122.001 3.00 +7Q8 C13 N4 C17 122.001 3.00 +7Q8 C16 N4 C17 115.999 1.63 +7Q8 N4 C16 H6 109.472 1.50 +7Q8 N4 C16 H7 109.472 1.50 +7Q8 N4 C16 H8 109.472 1.50 +7Q8 H6 C16 H7 109.430 1.62 +7Q8 H6 C16 H8 109.430 1.62 +7Q8 H7 C16 H8 109.430 1.62 +7Q8 N4 C17 H9 109.472 1.50 +7Q8 N4 C17 H10 109.472 1.50 +7Q8 N4 C17 H11 109.472 1.50 +7Q8 H9 C17 H10 109.430 1.62 +7Q8 H9 C17 H11 109.430 1.62 +7Q8 H10 C17 H11 109.430 1.62 +7Q8 C6 C2 C3 120.245 1.50 +7Q8 C6 C2 H12 119.624 1.50 +7Q8 C3 C2 H12 120.128 1.50 +7Q8 C2 C3 C4 120.745 1.50 +7Q8 C2 C3 H13 119.546 1.50 +7Q8 C4 C3 H13 119.708 1.50 +7Q8 C3 C4 C5 120.348 1.50 +7Q8 C3 C4 H14 119.812 1.50 +7Q8 C5 C4 H14 119.842 1.50 +7Q8 C1 C5 C4 120.320 1.50 +7Q8 C1 C5 H15 119.930 1.50 +7Q8 C4 C5 H15 119.750 1.50 +7Q8 CL1 IN1 N1 180.0 5.0 +7Q8 CL1 IN1 N2 90.0 5.0 +7Q8 CL1 IN1 S1 90.0 5.0 +7Q8 N1 IN1 N2 90.0 5.0 +7Q8 N1 IN1 S1 90.0 5.0 +7Q8 N2 IN1 S1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7Q8 const_sp2_sp2_1 C7 C1 C6 N1 0.000 0.0 1 +7Q8 const_sp2_sp2_4 C5 C1 C6 C2 0.000 0.0 1 +7Q8 const_37 C6 C1 C5 C4 0.000 0.0 1 +7Q8 const_40 C7 C1 C5 H15 0.000 0.0 1 +7Q8 const_33 C6 C1 C7 C8 0.000 0.0 1 +7Q8 const_36 C5 C1 C7 H1 0.000 0.0 1 +7Q8 sp2_sp3_1 C13 N4 C16 H6 0.000 20.0 6 +7Q8 sp2_sp3_7 C13 N4 C17 H9 0.000 20.0 6 +7Q8 const_sp2_sp2_9 C6 C2 C3 C4 0.000 0.0 1 +7Q8 const_12 H12 C2 C3 H13 0.000 0.0 1 +7Q8 const_13 C2 C3 C4 C5 0.000 0.0 1 +7Q8 const_16 H13 C3 C4 H14 0.000 0.0 1 +7Q8 const_17 C3 C4 C5 C1 0.000 0.0 1 +7Q8 const_20 H14 C4 C5 H15 0.000 0.0 1 +7Q8 const_sp2_sp2_5 C3 C2 C6 C1 0.000 0.0 1 +7Q8 const_sp2_sp2_8 H12 C2 C6 N1 0.000 0.0 1 +7Q8 const_21 C1 C6 N1 C9 0.000 0.0 1 +7Q8 const_29 C1 C7 C8 C9 0.000 0.0 1 +7Q8 const_32 H1 C7 C8 H2 0.000 0.0 1 +7Q8 const_25 C7 C8 C9 N1 0.000 0.0 1 +7Q8 const_28 H2 C8 C9 C10 0.000 0.0 1 +7Q8 const_23 C8 C9 N1 C6 0.000 0.0 1 +7Q8 sp2_sp2_41 N2 C10 C9 C8 180.000 5.0 2 +7Q8 sp2_sp2_44 H3 C10 C9 N1 180.000 5.0 2 +7Q8 sp2_sp2_45 C9 C10 N2 N3 180.000 5.0 2 +7Q8 sp2_sp2_47 C10 N2 N3 C13 180.000 5.0 2 +7Q8 sp2_sp2_48 S1 C13 N3 N2 180.000 5.0 2 +7Q8 sp2_sp2_50 N3 C13 N4 C16 180.000 5.0 2 +7Q8 sp2_sp2_53 S1 C13 N4 C17 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7Q8 plan-1 C1 0.020 +7Q8 plan-1 C2 0.020 +7Q8 plan-1 C3 0.020 +7Q8 plan-1 C4 0.020 +7Q8 plan-1 C5 0.020 +7Q8 plan-1 C6 0.020 +7Q8 plan-1 C7 0.020 +7Q8 plan-1 H12 0.020 +7Q8 plan-1 H13 0.020 +7Q8 plan-1 H14 0.020 +7Q8 plan-1 H15 0.020 +7Q8 plan-1 N1 0.020 +7Q8 plan-2 C1 0.020 +7Q8 plan-2 C10 0.020 +7Q8 plan-2 C2 0.020 +7Q8 plan-2 C5 0.020 +7Q8 plan-2 C6 0.020 +7Q8 plan-2 C7 0.020 +7Q8 plan-2 C8 0.020 +7Q8 plan-2 C9 0.020 +7Q8 plan-2 H1 0.020 +7Q8 plan-2 H2 0.020 +7Q8 plan-2 N1 0.020 +7Q8 plan-3 C10 0.020 +7Q8 plan-3 C9 0.020 +7Q8 plan-3 H3 0.020 +7Q8 plan-3 N2 0.020 +7Q8 plan-4 C13 0.020 +7Q8 plan-4 N3 0.020 +7Q8 plan-4 N4 0.020 +7Q8 plan-4 S1 0.020 +7Q8 plan-5 C13 0.020 +7Q8 plan-5 C16 0.020 +7Q8 plan-5 C17 0.020 +7Q8 plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7Q8 ring-1 C1 YES +7Q8 ring-1 C6 YES +7Q8 ring-1 C2 YES +7Q8 ring-1 C3 YES +7Q8 ring-1 C4 YES +7Q8 ring-1 C5 YES +7Q8 ring-2 C1 YES +7Q8 ring-2 C6 YES +7Q8 ring-2 C7 YES +7Q8 ring-2 C8 YES +7Q8 ring-2 C9 YES +7Q8 ring-2 N1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7Q8 acedrg 289 "dictionary generator" +7Q8 acedrg_database 12 "data source" +7Q8 rdkit 2019.09.1 "Chemoinformatics tool" +7Q8 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +7Q8 servalcat 0.4.62 'optimization tool' diff --git a/8/82N.cif b/8/82N.cif new file mode 100644 index 0000000000..d3cd1d16e6 --- /dev/null +++ b/8/82N.cif @@ -0,0 +1,103 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +82N 82N "NICKEL IRON CLSUTER WITH CYANIDE BOUND" NON-POLYMER 6 6 . + +data_comp_82N + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +82N NI NI NI NI 5.00 54.190 12.188 46.801 +82N FE1 FE1 FE FE 6.00 52.820 9.853 49.021 +82N FE3 FE3 FE FE 6.00 55.058 9.090 47.599 +82N FE4 FE4 FE FE 6.00 54.876 10.650 49.869 +82N C C C C -1 55.096 13.881 46.802 +82N N N N NSP 0 55.686 14.985 46.789 +82N S1 S1 S S -2 55.848 11.301 47.924 +82N S2 S2 S S -2 54.410 8.420 49.779 +82N S3 S3 S S -2 52.940 11.814 50.179 +82N S4 S4 S S -2 53.156 10.258 46.802 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +82N C C(N) +82N N N(C) +82N S1 S +82N S2 S +82N S3 S +82N S4 S + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +82N C NI SING n 1.92 0.05 1.92 0.05 +82N NI S1 SING n 2.19 0.03 2.19 0.03 +82N NI S4 SING n 2.19 0.03 2.19 0.03 +82N S1 FE3 SING n 2.37 0.2 2.37 0.2 +82N S1 FE4 SING n 2.27 0.04 2.27 0.04 +82N FE1 S2 SING n 2.27 0.04 2.27 0.04 +82N FE1 S3 SING n 2.28 0.04 2.28 0.04 +82N FE1 S4 SING n 2.28 0.04 2.28 0.04 +82N S2 FE3 SING n 2.37 0.2 2.37 0.2 +82N S2 FE4 SING n 2.28 0.04 2.28 0.04 +82N S3 FE4 SING n 2.28 0.04 2.28 0.04 +82N FE3 S4 SING n 2.37 0.2 2.37 0.2 +82N C N TRIPLE n 1.250 0.0200 1.250 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +82N NI C N 180.00 5.0 +82N S3 FE1 S2 109.495 7.609 +82N S3 FE1 S4 109.495 7.609 +82N S2 FE1 S4 109.495 7.609 +82N S3 FE4 S1 109.495 7.609 +82N S3 FE4 S2 109.495 7.609 +82N S1 FE4 S2 109.495 7.609 +82N C NI S1 90.0 5.0 +82N C NI S4 180.0 5.0 +82N S1 NI S4 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +82N acedrg 289 "dictionary generator" +82N acedrg_database 12 "data source" +82N rdkit 2019.09.1 "Chemoinformatics tool" +82N servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +82N servalcat 0.4.62 'optimization tool' diff --git a/8/83L.cif b/8/83L.cif new file mode 100644 index 0000000000..28f25581b1 --- /dev/null +++ b/8/83L.cif @@ -0,0 +1,534 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +83L 83L "10,20-Diphenyl-5,15-diaza-porphyrin containing FE" NON-POLYMER 54 36 . + +data_comp_83L + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +83L FE FE FE FE 2.00 -80.786 29.247 14.288 +83L C8 C8 C CR5 0 -79.419 26.473 14.332 +83L C7 C7 C CR15 0 -78.127 26.035 14.574 +83L C5 C5 C CR5 0 -78.062 28.112 13.867 +83L C4 C4 C CR5 0 -78.101 30.530 14.046 +83L C3 C3 C CR15 0 -77.366 31.549 14.585 +83L C6 C6 C CR15 0 -77.299 27.057 14.282 +83L C2 C2 C CR15 0 -78.223 32.487 15.035 +83L C1 C1 C CR5 0 -79.506 32.034 14.766 +83L C32 C32 C CR16 0 -80.833 23.729 13.064 +83L C31 C31 C CR16 0 -80.817 22.352 12.914 +83L C30 C30 C CR16 0 -80.604 21.540 14.004 +83L C29 C29 C CR16 0 -80.406 22.097 15.246 +83L C28 C28 C CR16 0 -80.420 23.474 15.401 +83L C21 C21 C CR6 0 -80.634 24.307 14.311 +83L C18 C18 C C 0 -80.650 25.796 14.477 +83L N2 N2 N NRD5 -1 -79.349 27.765 13.898 +83L N6 N6 N N 0 -77.620 29.364 13.476 +83L N1 N1 N NRD5 0 -79.400 30.818 14.155 +83L C12 C12 C CR5 0 -81.896 26.398 14.760 +83L C11 C11 C CR15 0 -83.006 25.885 15.412 +83L C10 C10 C CR15 0 -83.942 26.855 15.428 +83L N3 N3 N NRD5 0 -82.181 27.681 14.393 +83L C9 C9 C CR5 0 -83.423 27.952 14.798 +83L N5 N5 N N 0 -84.042 29.173 14.594 +83L C16 C16 C CR5 0 -83.464 30.370 14.982 +83L C15 C15 C CR15 0 -84.029 31.347 15.752 +83L C14 C14 C CR15 0 -83.126 32.338 15.895 +83L N4 N4 N NRD5 -1 -82.224 30.734 14.646 +83L C13 C13 C CR5 0 -81.988 31.959 15.199 +83L C20 C20 C C 0 -80.757 32.635 15.033 +83L C22 C22 C CR6 0 -80.783 34.130 15.149 +83L C27 C27 C CR16 0 -81.003 34.925 14.032 +83L C26 C26 C CR16 0 -81.026 36.306 14.144 +83L C25 C25 C CR16 0 -80.830 36.905 15.367 +83L C24 C24 C CR16 0 -80.610 36.130 16.482 +83L C23 C23 C CR16 0 -80.586 34.749 16.376 +83L H1 H1 H H 0 -77.876 25.179 14.881 +83L H2 H2 H H 0 -76.428 31.597 14.638 +83L H3 H3 H H 0 -76.361 27.037 14.355 +83L H4 H4 H H 0 -77.995 33.301 15.452 +83L H5 H5 H H 0 -80.979 24.279 12.313 +83L H6 H6 H H 0 -80.953 21.972 12.062 +83L H7 H7 H H 0 -80.594 20.602 13.899 +83L H8 H8 H H 0 -80.260 21.542 15.993 +83L H9 H9 H H 0 -80.284 23.848 16.255 +83L H10 H10 H H 0 -83.090 25.018 15.773 +83L H11 H11 H H 0 -84.800 26.780 15.808 +83L H12 H12 H H 0 -84.895 31.340 16.121 +83L H13 H13 H H 0 -83.246 33.140 16.375 +83L H14 H14 H H 0 -81.138 34.523 13.192 +83L H15 H15 H H 0 -81.177 36.836 13.379 +83L H16 H16 H H 0 -80.846 37.846 15.440 +83L H17 H17 H H 0 -80.475 36.539 17.321 +83L H18 H18 H H 0 -80.435 34.225 17.144 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +83L C8 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>} +83L C7 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<2>} +83L C5 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(NC[5a]){1|C<3>,1|H<1>} +83L C4 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(NC[5a]){1|C<3>,1|H<1>} +83L C3 C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>} +83L C6 C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>} +83L C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<2>} +83L C1 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>} +83L C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +83L C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +83L C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +83L C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +83L C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +83L C21 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +83L C18 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +83L N2 N[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>} +83L N6 N(C[5a]C[5a]N[5a])2 +83L N1 N[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>} +83L C12 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>} +83L C11 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<2>} +83L C10 C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>} +83L N3 N[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>} +83L C9 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(NC[5a]){1|C<3>,1|H<1>} +83L N5 N(C[5a]C[5a]N[5a])2 +83L C16 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(NC[5a]){1|C<3>,1|H<1>} +83L C15 C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>} +83L C14 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<2>} +83L N4 N[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>} +83L C13 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>} +83L C20 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +83L C22 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +83L C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +83L C26 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +83L C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +83L C24 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +83L C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +83L H1 H(C[5a]C[5a]2) +83L H2 H(C[5a]C[5a]2) +83L H3 H(C[5a]C[5a]2) +83L H4 H(C[5a]C[5a]2) +83L H5 H(C[6a]C[6a]2) +83L H6 H(C[6a]C[6a]2) +83L H7 H(C[6a]C[6a]2) +83L H8 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105.952 3.00 +83L C5 N6 C4 123.123 3.00 +83L C4 N1 C1 105.952 3.00 +83L C18 C12 N3 122.760 3.00 +83L C18 C12 C11 129.132 3.00 +83L N3 C12 C11 108.107 1.50 +83L C12 C11 C10 108.114 3.00 +83L C12 C11 H10 125.540 3.00 +83L C10 C11 H10 126.346 1.50 +83L C11 C10 C9 108.631 3.00 +83L C11 C10 H11 125.119 1.50 +83L C9 C10 H11 126.250 1.50 +83L C12 N3 C9 105.952 3.00 +83L N3 C9 C10 109.195 1.50 +83L N3 C9 N5 123.836 3.00 +83L C10 C9 N5 126.970 3.00 +83L C9 N5 C16 123.123 3.00 +83L N4 C16 N5 123.836 3.00 +83L N4 C16 C15 109.195 1.50 +83L N5 C16 C15 126.970 3.00 +83L C16 C15 C14 108.631 3.00 +83L C16 C15 H12 126.250 1.50 +83L C14 C15 H12 125.119 1.50 +83L C13 C14 C15 108.114 3.00 +83L C13 C14 H13 125.540 3.00 +83L C15 C14 H13 126.346 1.50 +83L C13 N4 C16 105.952 3.00 +83L C20 C13 N4 122.760 3.00 +83L C20 C13 C14 129.132 3.00 +83L N4 C13 C14 108.107 1.50 +83L C1 C20 C22 116.754 3.00 +83L C1 C20 C13 126.493 3.00 +83L C22 C20 C13 116.754 3.00 +83L C27 C22 C20 120.750 1.50 +83L C27 C22 C23 118.500 1.50 +83L C20 C22 C23 120.750 1.50 +83L C26 C27 C22 120.559 1.50 +83L C26 C27 H14 119.724 1.50 +83L C22 C27 H14 119.717 1.50 +83L C27 C26 C25 120.230 1.50 +83L C27 C26 H15 119.830 1.50 +83L C25 C26 H15 119.940 1.50 +83L C26 C25 C24 119.922 1.50 +83L C26 C25 H16 120.039 1.50 +83L C24 C25 H16 120.039 1.50 +83L C25 C24 C23 120.230 1.50 +83L C25 C24 H17 119.940 1.50 +83L C23 C24 H17 119.830 1.50 +83L C22 C23 C24 120.559 1.50 +83L C22 C23 H18 119.717 1.50 +83L C24 C23 H18 119.724 1.50 +83L N3 FE N2 90.000 6.00 +83L N3 FE N1 180.000 6.000 +83L N3 FE N4 90.000 6.00 +83L N2 FE N1 90.000 6.00 +83L N2 FE N4 180.000 6.000 +83L N1 FE N4 90.000 6.00 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +83L const_79 C6 C7 C8 N2 0.000 0.0 1 +83L const_82 H1 C7 C8 C18 0.000 0.0 1 +83L sp2_sp2_103 C21 C18 C8 C7 180.000 5.0 2 +83L sp2_sp2_106 C12 C18 C8 N2 180.000 5.0 2 +83L const_101 C7 C8 N2 C5 0.000 0.0 1 +83L const_47 C28 C29 C30 C31 0.000 0.0 1 +83L const_50 H8 C29 C30 H7 0.000 0.0 1 +83L const_51 C21 C28 C29 C30 0.000 0.0 1 +83L const_54 H9 C28 C29 H8 0.000 0.0 1 +83L const_55 C32 C21 C28 C29 0.000 0.0 1 +83L const_58 C18 C21 C28 H9 0.000 0.0 1 +83L sp2_sp2_109 C8 C18 C21 C32 180.000 5.0 2 +83L sp2_sp2_112 C12 C18 C21 C28 180.000 5.0 2 +83L sp2_sp2_113 C11 C12 C18 C8 180.000 5.0 2 +83L sp2_sp2_116 N3 C12 C18 C21 180.000 5.0 2 +83L const_121 C10 C11 C12 N3 0.000 0.0 1 +83L const_124 H10 C11 C12 C18 0.000 0.0 1 +83L const_sp2_sp2_1 C11 C12 N3 C9 0.000 0.0 1 +83L const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 +83L const_12 H11 C10 C11 H10 0.000 0.0 1 +83L const_83 C5 C6 C7 C8 0.000 0.0 1 +83L const_86 H3 C6 C7 H1 0.000 0.0 1 +83L const_sp2_sp2_5 C11 C10 C9 N3 0.000 0.0 1 +83L const_sp2_sp2_8 H11 C10 C9 N5 0.000 0.0 1 +83L const_sp2_sp2_3 C10 C9 N3 C12 0.000 0.0 1 +83L sp2_sp2_133 N3 C9 N5 C16 180.000 5.0 2 +83L sp2_sp2_139 N4 C16 N5 C9 180.000 5.0 2 +83L const_141 C14 C15 C16 N4 0.000 0.0 1 +83L const_144 H12 C15 C16 N5 0.000 0.0 1 +83L const_13 C15 C16 N4 C13 0.000 0.0 1 +83L const_21 C13 C14 C15 C16 0.000 0.0 1 +83L const_24 H13 C14 C15 H12 0.000 0.0 1 +83L const_17 N4 C13 C14 C15 0.000 0.0 1 +83L const_20 C20 C13 C14 H13 0.000 0.0 1 +83L const_15 C14 C13 N4 C16 0.000 0.0 1 +83L sp2_sp2_129 C14 C13 C20 C1 180.000 5.0 2 +83L sp2_sp2_132 N4 C13 C20 C22 180.000 5.0 2 +83L sp2_sp2_125 C1 C20 C22 C27 180.000 5.0 2 +83L sp2_sp2_128 C13 C20 C22 C23 180.000 5.0 2 +83L const_91 C6 C5 N2 C8 0.000 0.0 1 +83L sp2_sp2_97 C6 C5 N6 C4 180.000 5.0 2 +83L const_87 N2 C5 C6 C7 0.000 0.0 1 +83L const_90 N6 C5 C6 H3 0.000 0.0 1 +83L const_59 C23 C22 C27 C26 0.000 0.0 1 +83L const_62 C20 C22 C27 H14 0.000 0.0 1 +83L const_135 C27 C22 C23 C24 0.000 0.0 1 +83L const_138 C20 C22 C23 H18 0.000 0.0 1 +83L const_63 C25 C26 C27 C22 0.000 0.0 1 +83L const_66 H15 C26 C27 H14 0.000 0.0 1 +83L const_67 C24 C25 C26 C27 0.000 0.0 1 +83L const_70 H16 C25 C26 H15 0.000 0.0 1 +83L const_71 C23 C24 C25 C26 0.000 0.0 1 +83L const_74 H17 C24 C25 H16 0.000 0.0 1 +83L const_75 C22 C23 C24 C25 0.000 0.0 1 +83L const_78 H18 C23 C24 H17 0.000 0.0 1 +83L sp2_sp2_99 C3 C4 N6 C5 180.000 5.0 2 +83L const_107 C3 C4 N1 C1 0.000 0.0 1 +83L const_25 C2 C3 C4 N1 0.000 0.0 1 +83L const_28 H2 C3 C4 N6 0.000 0.0 1 +83L const_29 C1 C2 C3 C4 0.000 0.0 1 +83L const_32 H4 C2 C3 H2 0.000 0.0 1 +83L const_33 N1 C1 C2 C3 0.000 0.0 1 +83L const_36 C20 C1 C2 H4 0.000 0.0 1 +83L const_37 C2 C1 N1 C4 0.000 0.0 1 +83L sp2_sp2_117 C2 C1 C20 C22 180.000 5.0 2 +83L sp2_sp2_120 N1 C1 C20 C13 180.000 5.0 2 +83L const_93 C28 C21 C32 C31 0.000 0.0 1 +83L const_96 C18 C21 C32 H5 0.000 0.0 1 +83L const_39 C30 C31 C32 C21 0.000 0.0 1 +83L const_42 H6 C31 C32 H5 0.000 0.0 1 +83L const_43 C29 C30 C31 C32 0.000 0.0 1 +83L const_46 H7 C30 C31 H6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +83L plan-1 C18 0.020 +83L plan-1 C5 0.020 +83L plan-1 C6 0.020 +83L plan-1 C7 0.020 +83L plan-1 C8 0.020 +83L plan-1 H1 0.020 +83L plan-1 H3 0.020 +83L plan-1 N2 0.020 +83L plan-1 N6 0.020 +83L plan-2 C18 0.020 +83L plan-2 C21 0.020 +83L plan-2 C28 0.020 +83L plan-2 C29 0.020 +83L plan-2 C30 0.020 +83L plan-2 C31 0.020 +83L plan-2 C32 0.020 +83L plan-2 H5 0.020 +83L plan-2 H6 0.020 +83L plan-2 H7 0.020 +83L plan-2 H8 0.020 +83L plan-2 H9 0.020 +83L plan-3 C1 0.020 +83L plan-3 C2 0.020 +83L plan-3 C20 0.020 +83L plan-3 C3 0.020 +83L plan-3 C4 0.020 +83L plan-3 H2 0.020 +83L plan-3 H4 0.020 +83L plan-3 N1 0.020 +83L plan-3 N6 0.020 +83L plan-4 C10 0.020 +83L plan-4 C11 0.020 +83L plan-4 C12 0.020 +83L plan-4 C18 0.020 +83L plan-4 C9 0.020 +83L plan-4 H10 0.020 +83L plan-4 H11 0.020 +83L plan-4 N3 0.020 +83L plan-4 N5 0.020 +83L plan-5 C13 0.020 +83L plan-5 C14 0.020 +83L plan-5 C15 0.020 +83L plan-5 C16 0.020 +83L plan-5 C20 0.020 +83L plan-5 H12 0.020 +83L plan-5 H13 0.020 +83L plan-5 N4 0.020 +83L plan-5 N5 0.020 +83L plan-6 C20 0.020 +83L plan-6 C22 0.020 +83L plan-6 C23 0.020 +83L plan-6 C24 0.020 +83L plan-6 C25 0.020 +83L plan-6 C26 0.020 +83L plan-6 C27 0.020 +83L plan-6 H14 0.020 +83L plan-6 H15 0.020 +83L plan-6 H16 0.020 +83L plan-6 H17 0.020 +83L plan-6 H18 0.020 +83L plan-7 C12 0.020 +83L plan-7 C18 0.020 +83L plan-7 C21 0.020 +83L plan-7 C8 0.020 +83L plan-8 C1 0.020 +83L plan-8 C13 0.020 +83L plan-8 C20 0.020 +83L plan-8 C22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +83L ring-1 C8 YES +83L ring-1 C7 YES +83L ring-1 C5 YES +83L ring-1 C6 YES +83L ring-1 N2 YES +83L ring-2 C32 YES +83L ring-2 C31 YES +83L ring-2 C30 YES +83L ring-2 C29 YES +83L ring-2 C28 YES +83L ring-2 C21 YES +83L ring-3 C4 YES +83L ring-3 C3 YES +83L ring-3 C2 YES +83L ring-3 C1 YES +83L ring-3 N1 YES +83L ring-4 C12 YES +83L ring-4 C11 YES +83L ring-4 C10 YES +83L ring-4 N3 YES +83L ring-4 C9 YES +83L ring-5 C16 YES +83L ring-5 C15 YES +83L ring-5 C14 YES +83L ring-5 N4 YES +83L ring-5 C13 YES +83L ring-6 C22 YES +83L ring-6 C27 YES +83L ring-6 C26 YES +83L ring-6 C25 YES +83L ring-6 C24 YES +83L ring-6 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +83L acedrg 289 "dictionary generator" +83L acedrg_database 12 "data source" +83L rdkit 2019.09.1 "Chemoinformatics tool" +83L servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +83L servalcat 0.4.62 'optimization tool' diff --git a/8/84A.cif b/8/84A.cif new file mode 100644 index 0000000000..0bef2a9e17 --- /dev/null +++ b/8/84A.cif @@ -0,0 +1,452 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +84A 84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . + +data_comp_84A + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +84A FE1 FE1 FE FE 2.00 19.756 8.268 12.996 +84A C1 C1 C CR16 0 15.479 7.178 14.628 +84A C2 C2 C CR16 0 15.179 6.954 15.959 +84A C3 C3 C CR6 0 15.266 5.671 16.481 +84A C4 C4 C CR16 0 15.664 4.614 15.674 +84A C5 C5 C CR16 0 15.964 4.838 14.343 +84A C6 C6 C CR6 0 15.867 6.118 13.829 +84A S7 S7 S S3 0 14.887 5.378 18.184 +84A O8 O8 O O 0 13.940 6.361 18.600 +84A O9 O9 O O 0 16.128 5.280 18.879 +84A N10 N10 N N32 0 14.164 3.955 18.311 +84A N11 N11 N NR5 0 16.186 6.352 12.450 +84A C12 C12 C CR5 0 17.385 6.557 11.821 +84A C13 C13 C CR15 0 17.055 6.724 10.495 +84A C14 C14 C CR15 -1 18.518 9.867 12.735 +84A N14 N14 N NRD5 0 15.716 6.621 10.357 +84A C15 C15 C CR15 0 18.886 9.750 14.093 +84A N15 N15 N NRD5 0 15.184 6.396 11.537 +84A C16 C16 C CR15 0 20.293 9.843 14.174 +84A C17 C17 C CR15 0 20.795 10.018 12.865 +84A C18 C18 C CR15 0 19.697 10.032 11.975 +84A C19 C19 C CR5 -1 18.738 6.595 12.398 +84A C20 C20 C CR15 0 19.141 6.482 13.764 +84A C21 C21 C CR15 0 20.542 6.578 13.822 +84A C22 C22 C CR15 0 21.029 6.751 12.508 +84A C23 C23 C CR15 0 19.931 6.762 11.631 +84A H1 H1 H H 0 15.419 8.043 14.269 +84A H2 H2 H H 0 14.913 7.668 16.504 +84A H4 H4 H H 0 15.724 3.749 16.029 +84A H5 H5 H H 0 16.230 4.126 13.793 +84A HN10 HN10 H H 0 13.918 3.768 19.114 +84A HN1A HN1A H H 0 13.581 3.811 17.694 +84A H13 H13 H H 0 17.665 6.884 9.794 +84A H14 H14 H H 0 17.641 9.839 12.395 +84A H15 H15 H H 0 18.298 9.631 14.818 +84A H16 H16 H H 0 20.807 9.797 14.961 +84A H17 H17 H H 0 21.701 10.108 12.627 +84A H18 H18 H H 0 19.744 10.134 11.041 +84A H20 H20 H H 0 18.560 6.364 14.495 +84A H21 H21 H H 0 21.066 6.535 14.603 +84A H22 H22 H H 0 21.932 6.842 12.262 +84A H23 H23 H H 0 19.959 6.862 10.693 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +84A C1 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +84A C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +84A C3 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +84A C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +84A C5 C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|S<4>,2|C<3>} +84A C6 C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)2{1|N<2>,2|H<1>,3|C<3>} +84A S7 S(C[6a]C[6a]2)(NHH)(O)2 +84A O8 O(SC[6a]NO) +84A O9 O(SC[6a]NO) +84A N10 N(SC[6a]OO)(H)2 +84A N11 N[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]N[5a]){3|H<1>,4|C<3>} +84A C12 C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]N[5a]H){2|H<1>,4|C<3>} +84A C13 C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){3|C<3>} +84A C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A N14 N[5a](C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>} +84A C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A N15 N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +84A C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A C18 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +84A C19 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|C<3>,2|N<2>,3|H<1>} +84A C20 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>} +84A C21 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +84A C22 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +84A C23 C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>} +84A H1 H(C[6a]C[6a]2) +84A H2 H(C[6a]C[6a]2) +84A H4 H(C[6a]C[6a]2) +84A H5 H(C[6a]C[6a]2) +84A HN10 H(NHS) +84A HN1A H(NHS) +84A H13 H(C[5a]C[5a]N[5a]) +84A H14 H(C[5a]C[5a]2) +84A H15 H(C[5a]C[5a]2) +84A H16 H(C[5a]C[5a]2) +84A H17 H(C[5a]C[5a]2) +84A H18 H(C[5a]C[5a]2) +84A H20 H(C[5a]C[5a]2) +84A H21 H(C[5a]C[5a]2) +84A H22 H(C[5a]C[5a]2) +84A H23 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +84A FE1 C14 SING n 2.04 0.02 2.04 0.02 +84A FE1 C15 SING n 2.04 0.02 2.04 0.02 +84A FE1 C16 SING n 2.04 0.02 2.04 0.02 +84A FE1 C17 SING n 2.04 0.02 2.04 0.02 +84A FE1 C18 SING n 2.04 0.02 2.04 0.02 +84A FE1 C19 SING n 2.04 0.02 2.04 0.02 +84A FE1 C20 SING n 2.04 0.02 2.04 0.02 +84A FE1 C21 SING n 2.04 0.02 2.04 0.02 +84A FE1 C22 SING n 2.04 0.02 2.04 0.02 +84A FE1 C23 SING n 2.04 0.02 2.04 0.02 +84A C1 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +84A C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 +84A C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +84A C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +84A C3 S7 SINGLE n 1.767 0.0100 1.767 0.0100 +84A C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +84A C5 C6 DOUBLE y 1.383 0.0100 1.383 0.0100 +84A C6 N11 SINGLE n 1.434 0.0100 1.434 0.0100 +84A S7 O8 DOUBLE n 1.426 0.0100 1.426 0.0100 +84A S7 O9 DOUBLE n 1.426 0.0100 1.426 0.0100 +84A S7 N10 SINGLE n 1.602 0.0108 1.602 0.0108 +84A N11 C12 SINGLE y 1.368 0.0100 1.368 0.0100 +84A N11 N15 SINGLE y 1.355 0.0100 1.355 0.0100 +84A C12 C13 DOUBLE y 1.381 0.0200 1.381 0.0200 +84A C12 C19 SINGLE n 1.467 0.0100 1.467 0.0100 +84A C13 N14 SINGLE y 1.350 0.0131 1.350 0.0131 +84A C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +84A C14 C18 SINGLE y 1.411 0.0182 1.411 0.0182 +84A N14 N15 DOUBLE y 1.312 0.0100 1.312 0.0100 +84A C15 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +84A C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +84A C17 C18 DOUBLE y 1.411 0.0182 1.411 0.0182 +84A C19 C20 SINGLE y 1.429 0.0100 1.429 0.0100 +84A C19 C23 SINGLE y 1.429 0.0100 1.429 0.0100 +84A C20 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +84A C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +84A C22 C23 DOUBLE y 1.404 0.0200 1.404 0.0200 +84A C1 H1 SINGLE n 1.085 0.0150 0.938 0.0117 +84A C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +84A C4 H4 SINGLE n 1.085 0.0150 0.937 0.0168 +84A C5 H5 SINGLE n 1.085 0.0150 0.938 0.0117 +84A N10 HN10 SINGLE n 1.018 0.0520 0.860 0.0200 +84A N10 HN1A SINGLE n 1.018 0.0520 0.860 0.0200 +84A C13 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +84A C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C15 H15 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C18 H18 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C20 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +84A C21 H21 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C22 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +84A C23 H23 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +84A C2 C1 C6 119.448 1.50 +84A C2 C1 H1 120.264 1.50 +84A C6 C1 H1 120.288 1.50 +84A C1 C2 C3 119.805 1.50 +84A C1 C2 H2 120.083 1.50 +84A C3 C2 H2 120.112 1.50 +84A C2 C3 C4 120.577 1.50 +84A C2 C3 S7 119.712 1.50 +84A C4 C3 S7 119.712 1.50 +84A C3 C4 C5 119.805 1.50 +84A C3 C4 H4 120.112 1.50 +84A C5 C4 H4 120.083 1.50 +84A C4 C5 C6 119.448 1.50 +84A C4 C5 H5 120.264 1.50 +84A C6 C5 H5 120.288 1.50 +84A C1 C6 C5 120.916 1.50 +84A C1 C6 N11 119.542 1.50 +84A C5 C6 N11 119.542 1.50 +84A C3 S7 O8 107.403 1.50 +84A C3 S7 O9 107.403 1.50 +84A C3 S7 N10 108.409 1.50 +84A O8 S7 O9 119.006 1.50 +84A O8 S7 N10 107.150 1.50 +84A O9 S7 N10 107.150 1.50 +84A S7 N10 HN10 113.417 3.00 +84A S7 N10 HN1A 113.417 3.00 +84A HN10 N10 HN1A 116.246 3.00 +84A C6 N11 C12 130.178 2.08 +84A C6 N11 N15 119.994 1.50 +84A C12 N11 N15 109.828 3.00 +84A N11 C12 C13 106.056 1.50 +84A N11 C12 C19 124.823 2.92 +84A C13 C12 C19 129.121 3.00 +84A C12 C13 N14 109.311 3.00 +84A C12 C13 H13 125.287 3.00 +84A N14 C13 H13 125.402 1.50 +84A C15 C14 C18 108.000 1.50 +84A C15 C14 H14 126.000 2.30 +84A C18 C14 H14 126.000 2.30 +84A C13 N14 N15 108.015 1.50 +84A C14 C15 C16 108.000 1.50 +84A C14 C15 H15 126.000 2.30 +84A C16 C15 H15 126.000 2.30 +84A N11 N15 N14 106.790 1.50 +84A C15 C16 C17 108.000 1.50 +84A C15 C16 H16 126.000 2.30 +84A C17 C16 H16 126.000 2.30 +84A C16 C17 C18 108.000 1.50 +84A C16 C17 H17 126.000 2.30 +84A C18 C17 H17 126.000 2.30 +84A C14 C18 C17 108.000 1.50 +84A C14 C18 H18 126.000 2.30 +84A C17 C18 H18 126.000 2.30 +84A C12 C19 C20 126.159 3.00 +84A C12 C19 C23 126.159 3.00 +84A C20 C19 C23 107.682 2.33 +84A C19 C20 C21 108.153 1.50 +84A C19 C20 H20 124.872 1.91 +84A C21 C20 H20 126.976 2.30 +84A C20 C21 C22 108.006 1.50 +84A C20 C21 H21 125.997 2.30 +84A C22 C21 H21 125.997 2.30 +84A C21 C22 C23 108.006 1.50 +84A C21 C22 H22 125.997 2.30 +84A C23 C22 H22 125.997 2.30 +84A C19 C23 C22 108.153 1.50 +84A C19 C23 H23 124.872 1.91 +84A C22 C23 H23 126.976 2.30 +84A C16 FE1 C17 40.587 0.935 +84A C16 FE1 C19 158.838 7.491 +84A C16 FE1 C20 123.303 5.688 +84A C16 FE1 C21 108.235 2.588 +84A C16 FE1 C22 123.303 5.688 +84A C16 FE1 C23 158.838 7.491 +84A C16 FE1 C14 68.269 0.969 +84A C16 FE1 C15 40.587 0.935 +84A C16 FE1 C18 68.269 0.969 +84A C17 FE1 C19 158.838 7.491 +84A C17 FE1 C20 158.838 7.491 +84A C17 FE1 C21 123.303 5.688 +84A C17 FE1 C22 108.235 2.588 +84A C17 FE1 C23 123.303 5.688 +84A C17 FE1 C14 68.269 0.969 +84A C17 FE1 C15 68.269 0.969 +84A C17 FE1 C18 40.587 0.935 +84A C19 FE1 C20 40.587 0.935 +84A C19 FE1 C21 68.269 0.969 +84A C19 FE1 C22 68.269 0.969 +84A C19 FE1 C23 40.587 0.935 +84A C19 FE1 C14 108.235 2.588 +84A C19 FE1 C15 123.303 5.688 +84A C19 FE1 C18 123.303 5.688 +84A C20 FE1 C21 40.587 0.935 +84A C20 FE1 C22 68.269 0.969 +84A C20 FE1 C23 68.269 0.969 +84A C20 FE1 C14 123.303 5.688 +84A C20 FE1 C15 108.235 2.588 +84A C20 FE1 C18 158.838 7.491 +84A C21 FE1 C22 40.587 0.935 +84A C21 FE1 C23 68.269 0.969 +84A C21 FE1 C14 158.838 7.491 +84A C21 FE1 C15 123.303 5.688 +84A C21 FE1 C18 158.838 7.491 +84A C22 FE1 C23 40.587 0.935 +84A C22 FE1 C14 158.838 7.491 +84A C22 FE1 C15 158.838 7.491 +84A C22 FE1 C18 123.303 5.688 +84A C23 FE1 C14 123.303 5.688 +84A C23 FE1 C15 158.838 7.491 +84A C23 FE1 C18 108.235 2.588 +84A C14 FE1 C15 40.587 0.935 +84A C14 FE1 C18 40.587 0.935 +84A C15 FE1 C18 68.269 0.969 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +84A const_44 C6 C1 C2 C3 0.000 0.0 1 +84A const_47 H1 C1 C2 H2 0.000 0.0 1 +84A const_64 C2 C1 C6 C5 0.000 0.0 1 +84A const_67 H1 C1 C6 N11 0.000 0.0 1 +84A const_sp2_sp2_1 C13 C12 N11 N15 0.000 0.0 1 +84A const_sp2_sp2_4 C19 C12 N11 C6 0.000 0.0 1 +84A const_72 C12 N11 N15 N14 0.000 0.0 1 +84A const_sp2_sp2_5 N11 C12 C13 N14 0.000 0.0 1 +84A const_sp2_sp2_8 C19 C12 C13 H13 0.000 0.0 1 +84A sp2_sp2_74 N11 C12 C19 C20 180.000 5.0 2 +84A sp2_sp2_77 C13 C12 C19 C23 180.000 5.0 2 +84A const_sp2_sp2_9 C12 C13 N14 N15 0.000 0.0 1 +84A const_12 C18 C14 C15 C16 0.000 0.0 1 +84A const_15 H14 C14 C15 H15 0.000 0.0 1 +84A const_78 C15 C14 C18 C17 0.000 0.0 1 +84A const_81 H14 C14 C18 H18 0.000 0.0 1 +84A const_11 C13 N14 N15 N11 0.000 0.0 1 +84A const_16 C14 C15 C16 C17 0.000 0.0 1 +84A const_19 H15 C15 C16 H16 0.000 0.0 1 +84A const_20 C15 C16 C17 C18 0.000 0.0 1 +84A const_23 H16 C16 C17 H17 0.000 0.0 1 +84A const_24 C16 C17 C18 C14 0.000 0.0 1 +84A const_27 H17 C17 C18 H18 0.000 0.0 1 +84A const_48 C1 C2 C3 C4 0.000 0.0 1 +84A const_51 H2 C2 C3 S7 0.000 0.0 1 +84A const_28 C23 C19 C20 C21 0.000 0.0 1 +84A const_31 C12 C19 C20 H20 0.000 0.0 1 +84A const_82 C20 C19 C23 C22 0.000 0.0 1 +84A const_85 C12 C19 C23 H23 0.000 0.0 1 +84A const_32 C19 C20 C21 C22 0.000 0.0 1 +84A const_35 H20 C20 C21 H21 0.000 0.0 1 +84A const_36 C20 C21 C22 C23 0.000 0.0 1 +84A const_39 H21 C21 C22 H22 0.000 0.0 1 +84A const_40 C21 C22 C23 C19 0.000 0.0 1 +84A const_43 H22 C22 C23 H23 0.000 0.0 1 +84A const_52 C2 C3 C4 C5 0.000 0.0 1 +84A const_55 S7 C3 C4 H4 0.000 0.0 1 +84A sp2_sp3_1 C2 C3 S7 O8 150.000 20.0 6 +84A const_56 C3 C4 C5 C6 0.000 0.0 1 +84A const_59 H4 C4 C5 H5 0.000 0.0 1 +84A const_60 C4 C5 C6 C1 0.000 0.0 1 +84A const_63 H5 C5 C6 N11 0.000 0.0 1 +84A sp2_sp2_68 C1 C6 N11 C12 180.000 5.0 2 +84A sp2_sp2_71 C5 C6 N11 N15 180.000 5.0 2 +84A sp3_sp3_2 HN10 N10 S7 O8 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +84A chir_1 S7 O8 O9 N10 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +84A plan-1 C1 0.020 +84A plan-1 C2 0.020 +84A plan-1 C3 0.020 +84A plan-1 C4 0.020 +84A plan-1 C5 0.020 +84A plan-1 C6 0.020 +84A plan-1 H1 0.020 +84A plan-1 H2 0.020 +84A plan-1 H4 0.020 +84A plan-1 H5 0.020 +84A plan-1 N11 0.020 +84A plan-1 S7 0.020 +84A plan-2 C12 0.020 +84A plan-2 C13 0.020 +84A plan-2 C19 0.020 +84A plan-2 C6 0.020 +84A plan-2 H13 0.020 +84A plan-2 N11 0.020 +84A plan-2 N14 0.020 +84A plan-2 N15 0.020 +84A plan-3 C14 0.020 +84A plan-3 C15 0.020 +84A plan-3 C16 0.020 +84A plan-3 C17 0.020 +84A plan-3 C18 0.020 +84A plan-3 H14 0.020 +84A plan-3 H15 0.020 +84A plan-3 H16 0.020 +84A plan-3 H17 0.020 +84A plan-3 H18 0.020 +84A plan-4 C12 0.020 +84A plan-4 C19 0.020 +84A plan-4 C20 0.020 +84A plan-4 C21 0.020 +84A plan-4 C22 0.020 +84A plan-4 C23 0.020 +84A plan-4 H20 0.020 +84A plan-4 H21 0.020 +84A plan-4 H22 0.020 +84A plan-4 H23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +84A ring-1 C1 YES +84A ring-1 C2 YES +84A ring-1 C3 YES +84A ring-1 C4 YES +84A ring-1 C5 YES +84A ring-1 C6 YES +84A ring-2 N11 YES +84A ring-2 C12 YES +84A ring-2 C13 YES +84A ring-2 N14 YES +84A ring-2 N15 YES +84A ring-3 C14 YES +84A ring-3 C15 YES +84A ring-3 C16 YES +84A ring-3 C17 YES +84A ring-3 C18 YES +84A ring-4 C19 YES +84A ring-4 C20 YES +84A ring-4 C21 YES +84A ring-4 C22 YES +84A ring-4 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +84A acedrg 290 "dictionary generator" +84A acedrg_database 12 "data source" +84A rdkit 2019.09.1 "Chemoinformatics tool" +84A servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +84A servalcat 0.4.62 'optimization tool' diff --git a/8/85L.cif b/8/85L.cif new file mode 100644 index 0000000000..eda85c9630 --- /dev/null +++ b/8/85L.cif @@ -0,0 +1,165 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +85L 85L "[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold" NON-POLYMER 14 8 . + +data_comp_85L + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +85L AU1 AU1 AU AU 2.00 25.102 4.551 34.095 +85L AU2 AU2 AU AU 2.00 27.813 6.820 35.203 +85L N N N N32 0 26.234 4.149 30.737 +85L CA CA C CH1 0 27.233 5.225 30.797 +85L CB CB C CH2 0 27.822 5.308 32.206 +85L SG SG S S1 -1 26.661 6.072 33.357 +85L CL1 CL1 CL CL -1 23.521 3.086 34.839 +85L CL2 CL2 CL CL -1 28.981 7.547 37.021 +85L C C C C1 0 28.360 5.031 29.765 +85L O O O O 0 28.856 3.974 29.524 +85L H H H H 0 25.528 4.325 31.284 +85L H2 H2 H H 0 25.911 4.064 29.892 +85L HA HA H H 0 26.784 6.079 30.595 +85L H5 H5 H H 0 28.640 5.837 32.191 +85L H6 H6 H H 0 28.036 4.413 32.521 +85L H7 H7 H H 0 28.626 5.839 29.335 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +85L N N(CCCH)(H)2 +85L CA C(CHHS)(CHO)(NHH)(H) +85L CB C(CCHN)(H)2(S) +85L SG S(CCHH) +85L CL1 Cl +85L CL2 Cl +85L C C(CCHN)(H)(O) +85L O O(CCH) +85L H H(NCH) +85L H2 H(NCH) +85L HA H(CCCN) +85L H5 H(CCHS) +85L H6 H(CCHS) +85L H7 H(CCO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +85L SG AU1 SING n 2.3 0.02 2.3 0.02 +85L SG AU2 SING n 2.3 0.02 2.3 0.02 +85L AU1 CL1 SING n 2.28 0.02 2.28 0.02 +85L AU2 CL2 SING n 2.28 0.02 2.28 0.02 +85L C O DOUBLE n 1.191 0.0200 1.191 0.0200 +85L CA C SINGLE n 1.537 0.0128 1.537 0.0128 +85L N CA SINGLE n 1.463 0.0162 1.463 0.0162 +85L CA CB SINGLE n 1.523 0.0147 1.523 0.0147 +85L CB SG SINGLE n 1.804 0.0166 1.804 0.0166 +85L N H SINGLE n 1.018 0.0520 0.908 0.0200 +85L N H2 SINGLE n 1.018 0.0520 0.908 0.0200 +85L CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +85L CB H5 SINGLE n 1.092 0.0100 0.973 0.0153 +85L CB H6 SINGLE n 1.092 0.0100 0.973 0.0153 +85L C H7 SINGLE n 1.085 0.0150 0.954 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +85L AU1 SG CB 109.47 5.0 +85L AU2 SG CB 109.47 5.0 +85L CA N H 109.631 3.00 +85L CA N H2 109.631 3.00 +85L H N H2 108.140 3.00 +85L C CA N 112.086 3.00 +85L C CA CB 109.088 3.00 +85L C CA HA 107.983 3.00 +85L N CA CB 108.582 3.00 +85L N CA HA 108.674 3.00 +85L CB CA HA 108.511 2.79 +85L CA CB SG 111.526 2.43 +85L CA CB H5 109.519 1.50 +85L CA CB H6 109.519 1.50 +85L SG CB H5 109.084 1.50 +85L SG CB H6 109.084 1.50 +85L H5 CB H6 109.163 3.00 +85L O C CA 123.127 3.00 +85L O C H7 123.039 1.92 +85L CA C H7 113.834 3.00 +85L CL1 AU1 SG 180.0 5.0 +85L SG AU2 CL2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +85L sp3_sp3_1 C CA N H 180.000 10.0 3 +85L sp3_sp3_7 C CA CB SG 180.000 10.0 3 +85L sp2_sp3_1 O C CA N 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +85L chir_1 CA N CB C negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +85L plan-1 C 0.020 +85L plan-1 CA 0.020 +85L plan-1 H7 0.020 +85L plan-1 O 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +85L acedrg 290 "dictionary generator" +85L acedrg_database 12 "data source" +85L rdkit 2019.09.1 "Chemoinformatics tool" +85L servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +85L servalcat 0.4.62 'optimization tool' diff --git a/8/89R.cif b/8/89R.cif new file mode 100644 index 0000000000..3ef7144f09 --- /dev/null +++ b/8/89R.cif @@ -0,0 +1,624 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +89R 89R "fluorinated heme" NON-POLYMER 76 45 . + +data_comp_89R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +89R FE FE FE FE 2.00 26.245 13.091 15.524 +89R C1 C1 C C1 0 29.620 12.997 15.080 +89R C2 C2 C C1 0 26.339 10.016 16.956 +89R C15 C15 C CR5 0 27.603 10.534 16.621 +89R C14 C14 C CR5 0 28.839 9.997 16.904 +89R C7 C7 C CR5 0 29.005 14.181 14.634 +89R C12 C12 C CR5 0 29.091 11.881 15.755 +89R C10 C10 C CH2 0 29.167 18.654 14.018 +89R C3 C3 C C1 0 22.832 12.975 15.478 +89R C13 C13 C CR5 0 29.777 10.844 16.363 +89R C11 C11 C C 0 28.019 19.198 14.864 +89R C6 C6 C CR5 0 29.597 15.251 14.007 +89R C8 C8 C CH3 0 31.054 15.388 13.641 +89R C5 C5 C CR5 0 28.615 16.173 13.759 +89R C9 C9 C CH2 0 28.789 17.509 13.082 +89R C4 C4 C CR5 0 27.434 15.655 14.259 +89R O2 O2 O OC -1 21.939 19.832 12.108 +89R O3 O3 O O 0 24.087 19.973 11.625 +89R O1 O1 O OC -1 27.945 18.835 16.057 +89R N N N NRD5 -1 27.680 14.428 14.780 +89R C C C C1 0 26.155 16.236 14.233 +89R O O O O 0 27.210 19.980 14.319 +89R C16 C16 C CR5 0 25.048 10.473 16.638 +89R C17 C17 C CR5 0 23.858 9.771 16.708 +89R C18 C18 C CR5 0 22.865 10.610 16.279 +89R C19 C19 C CR5 0 23.455 11.809 15.956 +89R C20 C20 C CR5 0 23.380 14.201 15.060 +89R C21 C21 C CR5 0 22.717 15.368 14.762 +89R C22 C22 C CR5 0 23.661 16.296 14.419 +89R C23 C23 C CR5 0 24.895 15.679 14.507 +89R C24 C24 C CH3 0 21.228 15.599 14.811 +89R C25 C25 C CH2 0 23.410 17.723 14.004 +89R C26 C26 C CH2 0 23.284 17.904 12.494 +89R C27 C27 C C 0 23.089 19.348 12.040 +89R C28 C28 C CH2 0 23.691 8.343 17.166 +89R C29 C29 C CH3 0 23.889 7.340 16.038 +89R C30 C30 C CH2 0 31.278 10.696 16.412 +89R C31 C31 C CH3 0 31.886 11.310 17.664 +89R C32 C32 C CH3 0 21.398 10.275 16.194 +89R C33 C33 C CT 0 29.058 8.713 17.672 +89R F F F F 0 30.290 8.300 17.948 +89R F1 F1 F F 0 28.494 8.752 18.877 +89R F2 F2 F F 0 28.506 7.670 17.057 +89R N1 N1 N NRD5 0 27.763 11.688 15.927 +89R N2 N2 N NRD5 -1 24.795 11.713 16.156 +89R N3 N3 N NRD5 0 24.715 14.398 14.910 +89R H1 H1 H H 0 30.552 12.961 14.928 +89R H2 H2 H H 0 26.364 9.197 17.427 +89R H3 H3 H H 0 29.536 19.392 13.481 +89R H4 H4 H H 0 29.881 18.344 14.623 +89R H5 H5 H H 0 21.888 12.934 15.449 +89R H6 H6 H H 0 31.604 14.922 14.290 +89R H7 H7 H H 0 31.312 16.323 13.635 +89R H8 H8 H H 0 31.204 15.008 12.761 +89R H9 H9 H H 0 27.958 17.749 12.617 +89R H10 H10 H H 0 29.476 17.436 12.384 +89R H13 H13 H H 0 26.138 17.138 13.949 +89R H14 H14 H H 0 20.756 14.770 14.635 +89R H15 H15 H H 0 20.968 16.250 14.140 +89R H16 H16 H H 0 20.979 15.928 15.690 +89R H17 H17 H H 0 22.591 18.056 14.431 +89R H18 H18 H H 0 24.141 18.292 14.329 +89R H19 H19 H H 0 24.096 17.548 12.064 +89R H20 H20 H H 0 22.521 17.369 12.173 +89R H21 H21 H H 0 24.341 8.151 17.880 +89R H22 H22 H H 0 22.793 8.219 17.549 +89R H23 H23 H H 0 23.761 6.435 16.379 +89R H24 H24 H H 0 24.792 7.425 15.680 +89R H25 H25 H H 0 23.242 7.513 15.329 +89R H26 H26 H H 0 31.678 11.124 15.621 +89R H27 H27 H H 0 31.515 9.742 16.374 +89R H28 H28 H H 0 32.855 11.201 17.643 +89R H29 H29 H H 0 31.528 10.864 18.454 +89R H30 H30 H H 0 31.668 12.259 17.702 +89R H31 H31 H H 0 21.280 9.334 15.992 +89R H32 H32 H H 0 20.979 10.795 15.490 +89R H33 H33 H H 0 20.969 10.478 17.041 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +89R C1 C(C[5a]C[5a]N[5a])2(H) +89R C2 C(C[5a]C[5a]N[5a])2(H) +89R C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CF3){1|C<3>} +89R C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C10 C(CC[5a]HH)(COO)(H)2 +89R C3 C(C[5a]C[5a]N[5a])2(H) +89R C13 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +89R C11 C(CCHH)(O)2 +89R C6 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +89R C8 C(C[5a]C[5a]2)(H)3 +89R C5 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +89R C9 C(C[5a]C[5a]2)(CCHH)(H)2 +89R C4 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R O2 O(CCO) +89R O3 O(CCO) +89R O1 O(CCO) +89R N N[5a](C[5a]C[5a]C)2{2|C<4>} +89R C C(C[5a]C[5a]N[5a])2(H) +89R O O(CCO) +89R C16 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C17 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +89R C18 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +89R C19 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C20 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C21 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +89R C22 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +89R C23 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +89R C24 C(C[5a]C[5a]2)(H)3 +89R C25 C(C[5a]C[5a]2)(CCHH)(H)2 +89R C26 C(CC[5a]HH)(COO)(H)2 +89R C27 C(CCHH)(O)2 +89R C28 C(C[5a]C[5a]2)(CH3)(H)2 +89R C29 C(CC[5a]HH)(H)3 +89R C30 C(C[5a]C[5a]2)(CH3)(H)2 +89R C31 C(CC[5a]HH)(H)3 +89R C32 C(C[5a]C[5a]2)(H)3 +89R C33 C(C[5a]C[5a]2)(F)3 +89R F F(CC[5a]FF) +89R F1 F(CC[5a]FF) +89R F2 F(CC[5a]FF) +89R N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +89R N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +89R N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +89R H1 H(CC[5a]2) +89R H2 H(CC[5a]2) +89R H3 H(CCCH) +89R H4 H(CCCH) +89R H5 H(CC[5a]2) +89R H6 H(CC[5a]HH) +89R H7 H(CC[5a]HH) +89R H8 H(CC[5a]HH) +89R H9 H(CC[5a]CH) +89R H10 H(CC[5a]CH) +89R H13 H(CC[5a]2) +89R H14 H(CC[5a]HH) +89R H15 H(CC[5a]HH) +89R H16 H(CC[5a]HH) +89R H17 H(CC[5a]CH) +89R H18 H(CC[5a]CH) +89R H19 H(CCCH) +89R H20 H(CCCH) +89R H21 H(CC[5a]CH) +89R H22 H(CC[5a]CH) +89R H23 H(CCHH) +89R H24 H(CCHH) +89R H25 H(CCHH) +89R H26 H(CC[5a]CH) +89R H27 H(CC[5a]CH) +89R H28 H(CCHH) +89R H29 H(CCHH) +89R H30 H(CCHH) +89R H31 H(CC[5a]HH) +89R H32 H(CC[5a]HH) +89R H33 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +89R N FE SING n 2.04 0.09 2.04 0.09 +89R N3 FE SING n 2.04 0.09 2.04 0.09 +89R FE N1 SING n 2.04 0.09 2.04 0.09 +89R FE N2 SING n 2.04 0.09 2.04 0.09 +89R O3 C27 DOUBLE n 1.249 0.0161 1.249 0.0161 +89R O2 C27 SINGLE n 1.249 0.0161 1.249 0.0161 +89R C26 C27 SINGLE n 1.526 0.0100 1.526 0.0100 +89R C25 C26 SINGLE n 1.526 0.0100 1.526 0.0100 +89R C5 C9 SINGLE n 1.502 0.0100 1.502 0.0100 +89R C10 C9 SINGLE n 1.526 0.0100 1.526 0.0100 +89R C22 C25 SINGLE n 1.502 0.0100 1.502 0.0100 +89R C6 C5 DOUBLE y 1.361 0.0149 1.361 0.0149 +89R C5 C4 SINGLE y 1.374 0.0147 1.374 0.0147 +89R C6 C8 SINGLE n 1.501 0.0106 1.501 0.0106 +89R C22 C23 SINGLE y 1.374 0.0147 1.374 0.0147 +89R C21 C22 DOUBLE y 1.361 0.0149 1.361 0.0149 +89R C4 C DOUBLE n 1.393 0.0200 1.393 0.0200 +89R C C23 SINGLE n 1.393 0.0200 1.393 0.0200 +89R C7 C6 SINGLE y 1.361 0.0165 1.361 0.0165 +89R C4 N SINGLE y 1.350 0.0200 1.350 0.0200 +89R C21 C24 SINGLE n 1.501 0.0106 1.501 0.0106 +89R C23 N3 DOUBLE y 1.350 0.0200 1.350 0.0200 +89R C20 C21 SINGLE y 1.361 0.0165 1.361 0.0165 +89R C10 C11 SINGLE n 1.526 0.0100 1.526 0.0100 +89R C7 N SINGLE y 1.350 0.0200 1.350 0.0200 +89R C1 C7 DOUBLE n 1.393 0.0200 1.393 0.0200 +89R C20 N3 SINGLE y 1.350 0.0200 1.350 0.0200 +89R C3 C20 DOUBLE n 1.393 0.0200 1.393 0.0200 +89R C1 C12 SINGLE n 1.393 0.0200 1.393 0.0200 +89R C3 C19 SINGLE n 1.393 0.0200 1.393 0.0200 +89R C12 N1 DOUBLE y 1.350 0.0200 1.350 0.0200 +89R C12 C13 SINGLE y 1.374 0.0147 1.374 0.0147 +89R C11 O DOUBLE n 1.249 0.0161 1.249 0.0161 +89R C11 O1 SINGLE n 1.249 0.0161 1.249 0.0161 +89R C13 C30 SINGLE n 1.502 0.0103 1.502 0.0103 +89R C30 C31 SINGLE n 1.522 0.0170 1.522 0.0170 +89R C15 N1 SINGLE y 1.350 0.0200 1.350 0.0200 +89R C19 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +89R C18 C19 DOUBLE y 1.361 0.0165 1.361 0.0165 +89R C16 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +89R C14 C13 DOUBLE y 1.362 0.0161 1.362 0.0161 +89R C33 F2 SINGLE n 1.334 0.0197 1.334 0.0197 +89R C28 C29 SINGLE n 1.522 0.0170 1.522 0.0170 +89R C18 C32 SINGLE n 1.501 0.0106 1.501 0.0106 +89R C17 C18 SINGLE y 1.361 0.0149 1.361 0.0149 +89R C15 C14 SINGLE y 1.361 0.0165 1.361 0.0165 +89R C2 C15 DOUBLE n 1.393 0.0200 1.393 0.0200 +89R C14 C33 SINGLE n 1.495 0.0139 1.495 0.0139 +89R C16 C17 DOUBLE y 1.374 0.0147 1.374 0.0147 +89R C2 C16 SINGLE n 1.393 0.0200 1.393 0.0200 +89R C17 C28 SINGLE n 1.502 0.0103 1.502 0.0103 +89R C33 F SINGLE n 1.334 0.0197 1.334 0.0197 +89R C33 F1 SINGLE n 1.334 0.0197 1.334 0.0197 +89R C1 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +89R C2 H2 SINGLE n 1.085 0.0150 0.948 0.0107 +89R C10 H3 SINGLE n 1.092 0.0100 0.985 0.0125 +89R C10 H4 SINGLE n 1.092 0.0100 0.985 0.0125 +89R C3 H5 SINGLE n 1.085 0.0150 0.948 0.0107 +89R C8 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C8 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C8 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C9 H9 SINGLE n 1.092 0.0100 0.983 0.0149 +89R C9 H10 SINGLE n 1.092 0.0100 0.983 0.0149 +89R C H13 SINGLE n 1.085 0.0150 0.948 0.0107 +89R C24 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C24 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C24 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C25 H17 SINGLE n 1.092 0.0100 0.983 0.0149 +89R C25 H18 SINGLE n 1.092 0.0100 0.983 0.0149 +89R C26 H19 SINGLE n 1.092 0.0100 0.985 0.0125 +89R C26 H20 SINGLE n 1.092 0.0100 0.985 0.0125 +89R C28 H21 SINGLE n 1.092 0.0100 0.985 0.0107 +89R C28 H22 SINGLE n 1.092 0.0100 0.985 0.0107 +89R C29 H23 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C29 H24 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C29 H25 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C30 H26 SINGLE n 1.092 0.0100 0.985 0.0107 +89R C30 H27 SINGLE n 1.092 0.0100 0.985 0.0107 +89R C31 H28 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C31 H29 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C31 H30 SINGLE n 1.092 0.0100 0.975 0.0134 +89R C32 H31 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C32 H32 SINGLE n 1.092 0.0100 0.971 0.0135 +89R C32 H33 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +89R C7 C1 C12 124.237 3.00 +89R C7 C1 H1 117.882 3.00 +89R C12 C1 H1 117.882 3.00 +89R C15 C2 C16 124.237 3.00 +89R C15 C2 H2 117.882 3.00 +89R C16 C2 H2 117.882 3.00 +89R N1 C15 C14 108.743 1.50 +89R N1 C15 C2 122.751 3.00 +89R C14 C15 C2 128.506 3.00 +89R C13 C14 C15 108.632 3.00 +89R C13 C14 C33 124.636 3.00 +89R C15 C14 C33 126.731 3.00 +89R C6 C7 N 108.743 1.50 +89R C6 C7 C1 128.506 3.00 +89R N C7 C1 122.751 3.00 +89R C1 C12 N1 122.751 3.00 +89R C1 C12 C13 128.506 3.00 +89R N1 C12 C13 108.743 1.50 +89R C9 C10 C11 114.716 3.00 +89R C9 C10 H3 108.790 1.50 +89R C9 C10 H4 108.790 1.50 +89R C11 C10 H3 108.586 1.50 +89R C11 C10 H4 108.586 1.50 +89R H3 C10 H4 107.505 1.50 +89R C20 C3 C19 124.237 3.00 +89R C20 C3 H5 117.882 3.00 +89R C19 C3 H5 117.882 3.00 +89R C12 C13 C30 126.016 3.00 +89R C12 C13 C14 108.632 3.00 +89R C30 C13 C14 125.352 3.00 +89R C10 C11 O 117.968 3.00 +89R C10 C11 O1 117.968 3.00 +89R O C11 O1 124.063 1.82 +89R C5 C6 C8 124.744 3.00 +89R C5 C6 C7 108.632 3.00 +89R C8 C6 C7 126.624 1.50 +89R C6 C8 H6 109.572 1.50 +89R C6 C8 H7 109.572 1.50 +89R C6 C8 H8 109.572 1.50 +89R H6 C8 H7 109.322 1.87 +89R H6 C8 H8 109.322 1.87 +89R H7 C8 H8 109.322 1.87 +89R C9 C5 C6 125.990 1.50 +89R C9 C5 C4 125.377 3.00 +89R C6 C5 C4 108.632 3.00 +89R C5 C9 C10 113.932 3.00 +89R C5 C9 H9 109.001 1.50 +89R C5 C9 H10 109.001 1.50 +89R C10 C9 H9 108.631 1.50 +89R C10 C9 H10 108.631 1.50 +89R H9 C9 H10 107.419 2.31 +89R C5 C4 C 128.506 3.00 +89R C5 C4 N 108.743 1.50 +89R C C4 N 122.751 3.00 +89R C4 N C7 105.249 3.00 +89R C4 C C23 124.237 3.00 +89R C4 C H13 117.882 3.00 +89R C23 C H13 117.882 3.00 +89R N2 C16 C17 108.743 1.50 +89R N2 C16 C2 122.751 3.00 +89R C17 C16 C2 128.506 3.00 +89R C18 C17 C16 108.632 3.00 +89R C18 C17 C28 125.891 1.50 +89R C16 C17 C28 125.476 3.00 +89R C19 C18 C32 126.624 1.50 +89R C19 C18 C17 108.632 3.00 +89R C32 C18 C17 124.744 3.00 +89R C3 C19 N2 122.751 3.00 +89R C3 C19 C18 128.506 3.00 +89R N2 C19 C18 108.743 1.50 +89R C21 C20 N3 108.743 1.50 +89R C21 C20 C3 128.506 3.00 +89R N3 C20 C3 122.751 3.00 +89R C22 C21 C24 124.744 3.00 +89R C22 C21 C20 108.632 3.00 +89R C24 C21 C20 126.624 1.50 +89R C25 C22 C23 125.377 3.00 +89R C25 C22 C21 125.990 1.50 +89R C23 C22 C21 108.632 3.00 +89R C22 C23 C 128.506 3.00 +89R C22 C23 N3 108.743 1.50 +89R C C23 N3 122.751 3.00 +89R C21 C24 H14 109.572 1.50 +89R C21 C24 H15 109.572 1.50 +89R C21 C24 H16 109.572 1.50 +89R H14 C24 H15 109.322 1.87 +89R H14 C24 H16 109.322 1.87 +89R H15 C24 H16 109.322 1.87 +89R C26 C25 C22 113.932 3.00 +89R C26 C25 H17 108.631 1.50 +89R C26 C25 H18 108.631 1.50 +89R C22 C25 H17 109.001 1.50 +89R C22 C25 H18 109.001 1.50 +89R H17 C25 H18 107.419 2.31 +89R C27 C26 C25 114.716 3.00 +89R C27 C26 H19 108.586 1.50 +89R C27 C26 H20 108.586 1.50 +89R C25 C26 H19 108.790 1.50 +89R C25 C26 H20 108.790 1.50 +89R H19 C26 H20 107.505 1.50 +89R O3 C27 O2 124.063 1.82 +89R O3 C27 C26 117.968 3.00 +89R O2 C27 C26 117.968 3.00 +89R C29 C28 C17 112.705 1.50 +89R C29 C28 H21 108.996 1.50 +89R C29 C28 H22 108.996 1.50 +89R C17 C28 H21 109.068 1.50 +89R C17 C28 H22 109.068 1.50 +89R H21 C28 H22 107.849 1.50 +89R C28 C29 H23 109.532 1.50 +89R C28 C29 H24 109.532 1.50 +89R C28 C29 H25 109.532 1.50 +89R H23 C29 H24 109.323 2.47 +89R H23 C29 H25 109.323 2.47 +89R H24 C29 H25 109.323 2.47 +89R C13 C30 C31 112.705 1.50 +89R C13 C30 H26 109.068 1.50 +89R C13 C30 H27 109.068 1.50 +89R C31 C30 H26 108.996 1.50 +89R C31 C30 H27 108.996 1.50 +89R H26 C30 H27 107.849 1.50 +89R C30 C31 H28 109.532 1.50 +89R C30 C31 H29 109.532 1.50 +89R C30 C31 H30 109.532 1.50 +89R H28 C31 H29 109.323 2.47 +89R H28 C31 H30 109.323 2.47 +89R H29 C31 H30 109.323 2.47 +89R C18 C32 H31 109.572 1.50 +89R C18 C32 H32 109.572 1.50 +89R C18 C32 H33 109.572 1.50 +89R H31 C32 H32 109.322 1.87 +89R H31 C32 H33 109.322 1.87 +89R H32 C32 H33 109.322 1.87 +89R F2 C33 C14 113.405 3.00 +89R F2 C33 F 105.687 2.61 +89R F2 C33 F1 105.687 2.61 +89R C14 C33 F 113.405 3.00 +89R C14 C33 F1 113.405 3.00 +89R F C33 F1 105.687 2.61 +89R C12 N1 C15 105.249 3.00 +89R C19 N2 C16 105.249 3.00 +89R C23 N3 C20 105.249 3.00 +89R N FE N3 90.000 6.00 +89R N FE N1 90.000 6.00 +89R N FE N2 180.000 6.000 +89R N3 FE N1 180.000 6.000 +89R N3 FE N2 90.000 6.00 +89R N1 FE N2 90.000 6.00 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +89R sp2_sp2_63 C12 C1 C7 C6 180.000 5.0 2 +89R sp2_sp2_66 H1 C1 C7 N 180.000 5.0 2 +89R sp2_sp2_73 C7 C1 C12 C13 180.000 5.0 2 +89R sp2_sp2_76 H1 C1 C12 N1 180.000 5.0 2 +89R sp2_sp3_19 C5 C6 C8 H6 150.000 20.0 6 +89R const_43 C4 C5 C6 C7 0.000 0.0 1 +89R const_46 C9 C5 C6 C8 0.000 0.0 1 +89R sp2_sp3_8 C6 C5 C9 C10 -90.000 20.0 6 +89R const_47 N C4 C5 C6 0.000 0.0 1 +89R const_50 C C4 C5 C9 0.000 0.0 1 +89R const_51 C5 C4 N C7 0.000 0.0 1 +89R sp2_sp2_53 C23 C C4 C5 180.000 5.0 2 +89R sp2_sp2_56 H13 C C4 N 180.000 5.0 2 +89R sp2_sp2_57 C4 C C23 C22 180.000 5.0 2 +89R sp2_sp2_60 H13 C C23 N3 180.000 5.0 2 +89R sp2_sp2_85 C14 C15 C2 C16 180.000 5.0 2 +89R sp2_sp2_88 N1 C15 C2 H2 180.000 5.0 2 +89R sp2_sp2_93 C17 C16 C2 C15 180.000 5.0 2 +89R sp2_sp2_96 N2 C16 C2 H2 180.000 5.0 2 +89R const_89 N2 C16 C17 C18 0.000 0.0 1 +89R const_92 C2 C16 C17 C28 0.000 0.0 1 +89R const_13 C17 C16 N2 C19 0.000 0.0 1 +89R const_21 C16 C17 C18 C19 0.000 0.0 1 +89R const_24 C28 C17 C18 C32 0.000 0.0 1 +89R sp2_sp3_56 C18 C17 C28 C29 -90.000 20.0 6 +89R const_17 C17 C18 C19 N2 0.000 0.0 1 +89R const_20 C32 C18 C19 C3 0.000 0.0 1 +89R sp2_sp3_43 C19 C18 C32 H31 150.000 20.0 6 +89R const_15 C18 C19 N2 C16 0.000 0.0 1 +89R const_25 N3 C20 C21 C22 0.000 0.0 1 +89R const_28 C3 C20 C21 C24 0.000 0.0 1 +89R const_67 C21 C20 N3 C23 0.000 0.0 1 +89R const_29 C20 C21 C22 C23 0.000 0.0 1 +89R const_32 C24 C21 C22 C25 0.000 0.0 1 +89R sp2_sp3_25 C22 C21 C24 H14 150.000 20.0 6 +89R const_33 C21 C22 C23 N3 0.000 0.0 1 +89R const_36 C25 C22 C23 C 0.000 0.0 1 +89R sp2_sp3_14 C23 C22 C25 C26 -90.000 20.0 6 +89R const_37 C22 C23 N3 C20 0.000 0.0 1 +89R const_81 C13 C14 C15 N1 0.000 0.0 1 +89R const_84 C33 C14 C15 C2 0.000 0.0 1 +89R const_sp2_sp2_1 C14 C15 N1 C12 0.000 0.0 1 +89R sp3_sp3_1 C22 C25 C26 C27 180.000 10.0 3 +89R sp2_sp3_2 O3 C27 C26 C25 120.000 20.0 6 +89R sp3_sp3_28 C17 C28 C29 H23 180.000 10.0 3 +89R sp3_sp3_19 C13 C30 C31 H28 180.000 10.0 3 +89R sp2_sp3_49 C13 C14 C33 F2 150.000 20.0 6 +89R const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +89R const_12 C30 C13 C14 C33 0.000 0.0 1 +89R const_39 C5 C6 C7 N 0.000 0.0 1 +89R const_42 C8 C6 C7 C1 0.000 0.0 1 +89R const_61 C6 C7 N C4 0.000 0.0 1 +89R const_sp2_sp2_3 C13 C12 N1 C15 0.000 0.0 1 +89R const_sp2_sp2_5 N1 C12 C13 C14 0.000 0.0 1 +89R const_sp2_sp2_8 C1 C12 C13 C30 0.000 0.0 1 +89R sp3_sp3_10 C11 C10 C9 C5 180.000 10.0 3 +89R sp2_sp3_32 O C11 C10 C9 120.000 20.0 6 +89R sp2_sp2_77 C18 C19 C3 C20 180.000 5.0 2 +89R sp2_sp2_80 N2 C19 C3 H5 180.000 5.0 2 +89R sp2_sp2_69 C21 C20 C3 C19 180.000 5.0 2 +89R sp2_sp2_72 N3 C20 C3 H5 180.000 5.0 2 +89R sp2_sp3_38 C12 C13 C30 C31 -90.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +89R chir_1 C33 F2 F F1 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +89R plan-1 C 0.020 +89R plan-1 C1 0.020 +89R plan-1 C4 0.020 +89R plan-1 C5 0.020 +89R plan-1 C6 0.020 +89R plan-1 C7 0.020 +89R plan-1 C8 0.020 +89R plan-1 C9 0.020 +89R plan-1 N 0.020 +89R plan-2 C16 0.020 +89R plan-2 C17 0.020 +89R plan-2 C18 0.020 +89R plan-2 C19 0.020 +89R plan-2 C2 0.020 +89R plan-2 C28 0.020 +89R plan-2 C3 0.020 +89R plan-2 C32 0.020 +89R plan-2 N2 0.020 +89R plan-3 C 0.020 +89R plan-3 C20 0.020 +89R plan-3 C21 0.020 +89R plan-3 C22 0.020 +89R plan-3 C23 0.020 +89R plan-3 C24 0.020 +89R plan-3 C25 0.020 +89R plan-3 C3 0.020 +89R plan-3 N3 0.020 +89R plan-4 C1 0.020 +89R plan-4 C12 0.020 +89R plan-4 C13 0.020 +89R plan-4 C14 0.020 +89R plan-4 C15 0.020 +89R plan-4 C2 0.020 +89R plan-4 C30 0.020 +89R plan-4 C33 0.020 +89R plan-4 N1 0.020 +89R plan-5 C1 0.020 +89R plan-5 C12 0.020 +89R plan-5 C7 0.020 +89R plan-5 H1 0.020 +89R plan-6 C15 0.020 +89R plan-6 C16 0.020 +89R plan-6 C2 0.020 +89R plan-6 H2 0.020 +89R plan-7 C19 0.020 +89R plan-7 C20 0.020 +89R plan-7 C3 0.020 +89R plan-7 H5 0.020 +89R plan-8 C10 0.020 +89R plan-8 C11 0.020 +89R plan-8 O 0.020 +89R plan-8 O1 0.020 +89R plan-9 C 0.020 +89R plan-9 C23 0.020 +89R plan-9 C4 0.020 +89R plan-9 H13 0.020 +89R plan-10 C26 0.020 +89R plan-10 C27 0.020 +89R plan-10 O2 0.020 +89R plan-10 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +89R ring-1 C7 YES +89R ring-1 C6 YES +89R ring-1 C5 YES +89R ring-1 C4 YES +89R ring-1 N YES +89R ring-2 C16 YES +89R ring-2 C17 YES +89R ring-2 C18 YES +89R ring-2 C19 YES +89R ring-2 N2 YES +89R ring-3 C20 YES +89R ring-3 C21 YES +89R ring-3 C22 YES +89R ring-3 C23 YES +89R ring-3 N3 YES +89R ring-4 C15 YES +89R ring-4 C14 YES +89R ring-4 C12 YES +89R ring-4 C13 YES +89R ring-4 N1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +89R acedrg 290 "dictionary generator" +89R acedrg_database 12 "data source" +89R rdkit 2019.09.1 "Chemoinformatics tool" +89R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +89R servalcat 0.4.62 'optimization tool' diff --git a/8/8CY.cif b/8/8CY.cif index ab11e6c3c0..0b4bdf4594 100644 --- a/8/8CY.cif +++ b/8/8CY.cif @@ -7,72 +7,74 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8CY 8CY 'ruthenocenyl-7-aminodesacetoxycephal' NON-POLYMER 54 32 . +8CY 8CY "ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form" NON-POLYMER 53 31 . data_comp_8CY + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8CY O1 O OC -0.500 3.642 3.088 -15.631 -8CY C32 C C 0.000 4.097 3.138 -14.467 -8CY O67 O OC -0.500 3.505 3.661 -13.497 -8CY C31 C CH1 0.000 5.104 2.234 -13.923 -8CY H11 H H 0.000 5.767 2.238 -14.801 -8CY C34 C CH1 0.000 4.704 0.820 -14.018 -8CY H12 H H 0.000 4.330 0.595 -15.028 -8CY S49 S S2 0.000 5.933 -0.405 -13.516 -8CY N33 N NH1 0.000 3.637 0.776 -13.072 -8CY H20 H H 0.000 3.366 1.634 -12.637 -8CY C51 C C 0.000 2.997 -0.295 -12.739 -8CY C63 C C 0.000 1.636 -0.076 -12.268 -8CY O64 O OC -0.500 0.824 0.372 -13.107 -8CY O65 O OC -0.500 1.306 -0.372 -11.098 -8CY C50 C C 0.000 3.506 -1.528 -12.925 -8CY C52 C CH3 0.000 2.679 -2.774 -12.703 -8CY H18 H H 0.000 2.563 -3.312 -13.655 -8CY H17 H H 0.000 3.184 -3.425 -11.974 -8CY H16 H H 0.000 1.688 -2.493 -12.318 -8CY C1 C CH2 0.000 4.906 -1.828 -13.462 -8CY H2 H H 0.000 4.795 -2.241 -14.476 -8CY H1 H H 0.000 5.361 -2.586 -12.807 -8CY N30 N NH1 0.000 6.088 2.677 -12.969 -8CY H21 H H 0.000 5.672 3.157 -12.197 -8CY C27 C C 0.000 7.388 2.609 -12.859 -8CY O29 O O 0.000 8.088 2.170 -13.635 -8CY C26 C CH2 0.000 7.835 3.191 -11.538 -8CY H22 H H 0.000 7.509 2.519 -10.730 -8CY H23 H H 0.000 7.360 4.175 -11.409 -8CY C25 C CH2 0.000 9.364 3.348 -11.491 -8CY H24 H H 0.000 9.650 4.186 -12.145 -8CY H25 H H 0.000 9.823 2.420 -11.864 -8CY C24 C C 0.000 9.837 3.615 -10.103 -8CY O28 O O 0.000 9.159 3.923 -9.244 -8CY C18 C CT 0.000 11.346 3.521 -9.932 -8CY C19 C CH1 0.000 12.154 3.922 -8.842 -8CY H19 H H 0.000 11.788 4.256 -7.861 -8CY C20 C CH1 0.000 13.504 3.742 -9.196 -8CY H200 H H 0.000 14.373 3.929 -8.549 -8CY RU RU RU 0.000 12.558 5.192 -10.530 -8CY C17 C CH1 0.000 12.245 3.094 -10.917 -8CY H170 H H 0.000 11.962 2.665 -11.889 -8CY C12 C CH1 0.000 11.499 6.720 -11.646 -8CY H120 H H 0.000 10.615 6.567 -12.281 -8CY C13 C CH1 0.000 12.812 6.731 -12.065 -8CY H13 H H 0.000 13.159 6.560 -13.094 -8CY C14 C CH1 0.000 13.622 7.058 -10.974 -8CY H14 H H 0.000 14.711 7.206 -10.986 -8CY C15 C CH1 0.000 12.774 7.265 -9.908 -8CY H15 H H 0.000 13.080 7.601 -8.907 -8CY C16 C CH1 0.000 13.538 3.217 -10.448 -8CY H160 H H 0.000 14.446 2.931 -10.997 -8CY C11 C CH1 0.000 11.495 7.078 -10.317 -8CY H110 H H 0.000 10.598 7.239 -9.702 +8CY RU RU RU RU 2.00 11.797 4.288 -10.248 +8CY C1 C1 C CH2 0 6.350 -0.750 -13.842 +8CY C11 C11 C CR15 -1 11.669 6.308 -9.454 +8CY C12 C12 C CR15 0 11.079 6.281 -10.739 +8CY C13 C13 C CR15 0 12.076 5.910 -11.670 +8CY C14 C14 C CR15 0 13.283 5.707 -10.960 +8CY C15 C15 C CR15 0 13.031 5.953 -9.591 +8CY C16 C16 C CR15 0 12.412 2.218 -10.498 +8CY C17 C17 C CR15 0 11.206 2.426 -11.191 +8CY C18 C18 C CR5 -1 10.219 2.793 -10.265 +8CY C20 C20 C CR15 0 12.167 2.457 -9.133 +8CY C31 C31 C CH1 0 4.953 3.020 -14.798 +8CY C34 C34 C CH1 0 4.817 1.493 -14.540 +8CY O67 O67 O O 0 2.887 3.957 -14.010 +8CY C32 C32 C C 0 3.592 3.705 -15.016 +8CY S49 S49 S S2 0 6.424 0.720 -14.907 +8CY C50 C50 C CR6 0 5.853 -0.471 -12.444 +8CY C52 C52 C CH3 0 6.688 -1.033 -11.328 +8CY C51 C51 C CR6 0 4.717 0.249 -12.300 +8CY C63 C63 C C 0 3.796 0.062 -11.106 +8CY O65 O65 O O 0 3.075 -0.954 -11.119 +8CY O64 O64 O OC -1 3.849 0.944 -10.227 +8CY N33 N33 N NR16 0 4.288 1.193 -13.196 +8CY N30 N30 N NH1 0 5.701 3.685 -13.734 +8CY C27 C27 C C 0 6.990 4.074 -13.803 +8CY O29 O29 O O 0 7.609 4.201 -14.871 +8CY C26 C26 C CH2 0 7.706 4.275 -12.485 +8CY C25 C25 C CH2 0 8.121 2.956 -11.840 +8CY C24 C24 C C 0 8.799 3.115 -10.498 +8CY O28 O28 O O 0 8.106 3.512 -9.574 +8CY C19 C19 C CR15 0 10.813 2.810 -8.999 +8CY O1 O1 O OC -1 3.261 3.972 -16.195 +8CY H1 H1 H H 0 7.245 -1.149 -13.799 +8CY H2 H2 H H 0 5.753 -1.408 -14.256 +8CY H111 H111 H H 0 11.232 6.524 -8.649 +8CY H112 H112 H H 0 10.181 6.476 -10.939 +8CY H113 H113 H H 0 11.958 5.815 -12.598 +8CY H114 H114 H H 0 14.108 5.453 -11.334 +8CY H115 H115 H H 0 13.659 5.891 -8.893 +8CY H116 H116 H H 0 13.234 1.964 -10.879 +8CY H117 H117 H H 0 11.084 2.336 -12.122 +8CY H120 H120 H H 0 12.795 2.391 -8.436 +8CY H11 H11 H H 0 5.447 3.155 -15.647 +8CY H12 H12 H H 0 4.179 1.159 -15.210 +8CY H16 H16 H H 0 6.458 -0.601 -10.494 +8CY H17 H17 H H 0 7.626 -0.873 -11.500 +8CY H18 H18 H H 0 6.531 -1.984 -11.251 +8CY H20 H20 H H 0 3.582 1.639 -12.969 +8CY H21 H21 H H 0 5.292 3.776 -12.965 +8CY H22 H22 H H 0 7.122 4.757 -11.866 +8CY H23 H23 H H 0 8.507 4.817 -12.632 +8CY H24 H24 H H 0 8.723 2.481 -12.452 +8CY H25 H25 H H 0 7.323 2.398 -11.724 +8CY H119 H119 H H 0 10.372 3.024 -8.193 loop_ _chem_comp_tree.comp_id @@ -80,145 +82,204 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -8CY O1 n/a C32 START -8CY C32 O1 C31 . -8CY O67 C32 . . -8CY C31 C32 N30 . -8CY H11 C31 . . -8CY C34 C31 N33 . -8CY H12 C34 . . -8CY S49 C34 . . -8CY N33 C34 C51 . -8CY H20 N33 . . -8CY C51 N33 C50 . -8CY C63 C51 O65 . -8CY O64 C63 . . -8CY O65 C63 . . -8CY C50 C51 C1 . -8CY C52 C50 H16 . -8CY H18 C52 . . -8CY H17 C52 . . -8CY H16 C52 . . -8CY C1 C50 H1 . -8CY H2 C1 . . -8CY H1 C1 . . -8CY N30 C31 C27 . -8CY H21 N30 . . -8CY C27 N30 C26 . -8CY O29 C27 . . -8CY C26 C27 C25 . -8CY H22 C26 . . -8CY H23 C26 . . -8CY C25 C26 C24 . -8CY H24 C25 . . -8CY H25 C25 . . -8CY C24 C25 C18 . -8CY O28 C24 . . -8CY C18 C24 C19 . -8CY C19 C18 RU . -8CY H19 C19 . . -8CY C20 C19 H200 . -8CY H200 C20 . . -8CY RU C19 C11 . -8CY C17 RU H170 . -8CY H170 C17 . . -8CY C12 RU H120 . -8CY H120 C12 . . -8CY C13 RU H13 . -8CY H13 C13 . . -8CY C14 RU H14 . -8CY H14 C14 . . -8CY C15 RU H15 . -8CY H15 C15 . . -8CY C16 RU H160 . -8CY H160 C16 . . -8CY C11 RU H110 . -8CY H110 C11 . END -8CY C1 S49 . ADD -8CY C11 C12 . ADD -8CY C11 C15 . ADD -8CY C12 C13 . ADD -8CY C13 C14 . ADD -8CY C14 C15 . ADD -8CY C16 C17 . ADD -8CY C16 C20 . ADD -8CY C17 C18 . ADD -8CY C18 RU . ADD -8CY C20 RU . ADD +8CY O1 n/a C32 START +8CY C32 O1 C31 . +8CY O67 C32 . . +8CY C31 C32 N30 . +8CY H11 C31 . . +8CY C34 C31 N33 . +8CY H12 C34 . . +8CY S49 C34 . . +8CY N33 C34 C51 . +8CY H20 N33 . . +8CY C51 N33 C50 . +8CY C63 C51 O65 . +8CY O64 C63 . . +8CY O65 C63 . . +8CY C50 C51 C1 . +8CY C52 C50 H16 . +8CY H18 C52 . . +8CY H17 C52 . . +8CY H16 C52 . . +8CY C1 C50 H1 . +8CY H2 C1 . . +8CY H1 C1 . . +8CY N30 C31 C27 . +8CY H21 N30 . . +8CY C27 N30 C26 . +8CY O29 C27 . . +8CY C26 C27 C25 . +8CY H22 C26 . . +8CY H23 C26 . . +8CY C25 C26 C24 . +8CY H24 C25 . . +8CY H25 C25 . . +8CY C24 C25 C18 . +8CY O28 C24 . . +8CY C18 C24 C19 . +8CY C19 C18 RU . +8CY H19 C19 . . +8CY C20 C19 H200 . +8CY H200 C20 . . +8CY RU C19 C11 . +8CY C17 RU H170 . +8CY H170 C17 . . +8CY C12 RU H120 . +8CY H120 C12 . . +8CY C13 RU H13 . +8CY H13 C13 . . +8CY C14 RU H14 . +8CY H14 C14 . . +8CY C15 RU H15 . +8CY H15 C15 . . +8CY C16 RU H160 . +8CY H160 C16 . . +8CY C11 RU H110 . +8CY H110 C11 . END +8CY C1 S49 . ADD +8CY C11 C12 . ADD +8CY C11 C15 . ADD +8CY C12 C13 . ADD +8CY C13 C14 . ADD +8CY C14 C15 . ADD +8CY C16 C17 . ADD +8CY C16 C20 . ADD +8CY C17 C18 . ADD +8CY C18 RU . ADD +8CY C20 RU . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8CY C1 C[6](C[6]C[6]C)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +8CY C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +8CY C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +8CY C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +8CY C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +8CY C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +8CY C31 C(C[6]N[6]S[6]H)(COO)(NCH)(H) +8CY C34 C[6](N[6]C[6]H)(S[6]C[6])(CCHN)(H){2|C<3>,2|H<1>} +8CY O67 O(CCO) +8CY C32 C(CC[6]HN)(O)2 +8CY S49 S[6](C[6]C[6]HH)(C[6]N[6]CH){1|C<3>,1|C<4>,1|H<1>} +8CY C50 C[6](C[6]S[6]HH)(C[6]N[6]C)(CH3){1|C<4>,1|H<1>} +8CY C52 C(C[6]C[6]2)(H)3 +8CY C51 C[6](C[6]C[6]C)(N[6]C[6]H)(COO){1|C<4>,1|S<2>,3|H<1>} +8CY C63 C(C[6]C[6]N[6])(O)2 +8CY O65 O(CC[6]O) +8CY O64 O(CC[6]O) +8CY N33 N[6](C[6]S[6]CH)(C[6]C[6]C)(H){2|C<4>} +8CY N30 N(CC[6]CH)(CCO)(H) +8CY C27 C(CCHH)(NCH)(O) +8CY O29 O(CCN) +8CY C26 C(CCHH)(CNO)(H)2 +8CY C25 C(CC[5a]O)(CCHH)(H)2 +8CY C24 C(C[5a]C[5a]2)(CCHH)(O) +8CY O28 O(CC[5a]C) +8CY C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +8CY O1 O(CCO) +8CY H1 H(C[6]C[6]S[6]H) +8CY H2 H(C[6]C[6]S[6]H) +8CY H111 H(C[5a]C[5a]2) +8CY H112 H(C[5a]C[5a]2) +8CY H113 H(C[5a]C[5a]2) +8CY H114 H(C[5a]C[5a]2) +8CY H115 H(C[5a]C[5a]2) +8CY H116 H(C[5a]C[5a]2) +8CY H117 H(C[5a]C[5a]2) +8CY H120 H(C[5a]C[5a]2) +8CY H11 H(CC[6]CN) +8CY H12 H(C[6]N[6]S[6]C) +8CY H16 H(CC[6]HH) +8CY H17 H(CC[6]HH) +8CY H18 H(CC[6]HH) +8CY H20 H(N[6]C[6]2) +8CY H21 H(NCC) +8CY H22 H(CCCH) +8CY H23 H(CCCH) +8CY H24 H(CCCH) +8CY H25 H(CCCH) +8CY H119 H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8CY C1 S49 single 1.756 0.020 1.756 0.020 -8CY C1 C50 single 1.529 0.020 1.529 0.020 -8CY C11 C12 single 1.376 0.020 1.376 0.020 -8CY C11 C15 single 1.356 0.020 1.356 0.020 -8CY C11 RU single 2.175 0.020 2.175 0.020 -8CY C12 C13 single 1.378 0.020 1.378 0.020 -8CY C12 RU single 2.168 0.020 2.168 0.020 -8CY C13 C14 single 1.398 0.020 1.398 0.020 -8CY C13 RU single 2.188 0.020 2.188 0.020 -8CY C14 C15 single 1.378 0.020 1.378 0.020 -8CY C14 RU single 2.193 0.020 2.193 0.020 -8CY C15 RU single 2.175 0.020 2.175 0.020 -8CY C16 C17 single 1.381 0.020 1.381 0.020 -8CY C16 C20 single 1.358 0.020 1.358 0.020 -8CY C16 RU single 2.206 0.020 2.206 0.020 -8CY C17 C18 single 1.400 0.020 1.400 0.020 -8CY C17 RU single 2.156 0.020 2.156 0.020 -8CY C18 C24 single 1.522 0.020 1.522 0.020 -8CY C18 RU single 2.149 0.020 2.149 0.020 -8CY C19 C18 single 1.415 0.020 1.415 0.020 -8CY C20 RU single 2.186 0.020 2.186 0.020 -8CY C20 C19 single 1.407 0.020 1.407 0.020 -8CY C34 C31 single 1.473 0.020 1.473 0.020 -8CY C31 C32 single 1.458 0.020 1.458 0.020 -8CY N30 C31 single 1.440 0.020 1.440 0.020 -8CY S49 C34 single 1.806 0.020 1.806 0.020 -8CY N33 C34 single 1.427 0.020 1.427 0.020 -8CY O67 C32 deloc 1.251 0.020 1.251 0.020 -8CY C52 C50 single 1.512 0.020 1.512 0.020 -8CY C50 C51 double 1.347 0.020 1.347 0.020 -8CY C63 C51 single 1.457 0.020 1.457 0.020 -8CY C51 N33 single 1.291 0.020 1.291 0.020 -8CY O65 C63 deloc 1.251 0.020 1.251 0.020 -8CY O64 C63 deloc 1.251 0.020 1.251 0.020 -8CY C27 N30 single 1.306 0.020 1.306 0.020 -8CY O29 C27 double 1.134 0.020 1.134 0.020 -8CY C26 C27 single 1.511 0.020 1.511 0.020 -8CY C25 C26 single 1.538 0.020 1.538 0.020 -8CY C24 C25 single 1.490 0.020 1.490 0.020 -8CY O28 C24 double 1.137 0.020 1.137 0.020 -8CY RU C19 single 2.151 0.020 2.151 0.020 -8CY H1 C1 single 1.089 0.010 0.989 0.005 -8CY H2 C1 single 1.089 0.010 0.989 0.005 -8CY H11 C31 single 1.089 0.010 0.989 0.005 -8CY H12 C34 single 1.089 0.010 0.989 0.005 -8CY H16 C52 single 1.089 0.010 0.989 0.005 -8CY H17 C52 single 1.089 0.010 0.989 0.005 -8CY H18 C52 single 1.089 0.010 0.989 0.005 -8CY H20 N33 single 1.016 0.010 0.899 0.007 -8CY H21 N30 single 1.016 0.010 0.899 0.007 -8CY H22 C26 single 1.089 0.010 0.989 0.005 -8CY H23 C26 single 1.089 0.010 0.989 0.005 -8CY H24 C25 single 1.089 0.010 0.989 0.005 -8CY H25 C25 single 1.089 0.010 0.989 0.005 -8CY C32 O1 deloc 1.251 0.020 1.251 0.020 -8CY H110 C11 single 1.089 0.010 0.989 0.005 -8CY H120 C12 single 1.089 0.010 0.989 0.005 -8CY H13 C13 single 1.089 0.010 0.989 0.005 -8CY H14 C14 single 1.089 0.010 0.989 0.005 -8CY H15 C15 single 1.089 0.010 0.989 0.005 -8CY H160 C16 single 1.089 0.010 0.989 0.005 -8CY H170 C17 single 1.089 0.010 0.989 0.005 -8CY H200 C20 single 1.089 0.010 0.989 0.005 -8CY H19 C19 single 1.089 0.010 0.989 0.005 +8CY C11 RU SING n 2.18 0.03 2.18 0.03 +8CY C12 RU SING n 2.18 0.03 2.18 0.03 +8CY C13 RU SING n 2.18 0.03 2.18 0.03 +8CY C14 RU SING n 2.18 0.03 2.18 0.03 +8CY C15 RU SING n 2.18 0.03 2.18 0.03 +8CY C16 RU SING n 2.18 0.03 2.18 0.03 +8CY C17 RU SING n 2.18 0.03 2.18 0.03 +8CY C18 RU SING n 2.18 0.03 2.18 0.03 +8CY C20 RU SING n 2.18 0.03 2.18 0.03 +8CY RU C19 SING n 2.18 0.03 2.18 0.03 +8CY C1 S49 SINGLE n 1.816 0.0189 1.816 0.0189 +8CY C1 C50 SINGLE n 1.505 0.0100 1.505 0.0100 +8CY C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +8CY C11 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +8CY C12 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 +8CY C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +8CY C14 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +8CY C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +8CY C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +8CY C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +8CY C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +8CY C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +8CY C20 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +8CY C31 C34 SINGLE n 1.536 0.0200 1.536 0.0200 +8CY C31 C32 SINGLE n 1.538 0.0100 1.538 0.0100 +8CY C31 N30 SINGLE n 1.456 0.0100 1.456 0.0100 +8CY C34 S49 SINGLE n 1.814 0.0148 1.814 0.0148 +8CY C34 N33 SINGLE n 1.463 0.0126 1.463 0.0126 +8CY O67 C32 DOUBLE n 1.252 0.0173 1.252 0.0173 +8CY C50 C52 SINGLE n 1.496 0.0100 1.496 0.0100 +8CY C50 C51 DOUBLE n 1.344 0.0100 1.344 0.0100 +8CY C51 C63 SINGLE n 1.514 0.0127 1.514 0.0127 +8CY C51 N33 SINGLE n 1.336 0.0200 1.336 0.0200 +8CY C63 O65 DOUBLE n 1.246 0.0157 1.246 0.0157 +8CY C63 O64 SINGLE n 1.246 0.0157 1.246 0.0157 +8CY N30 C27 SINGLE n 1.337 0.0112 1.337 0.0112 +8CY C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +8CY C27 C26 SINGLE n 1.511 0.0100 1.511 0.0100 +8CY C26 C25 SINGLE n 1.525 0.0100 1.525 0.0100 +8CY C25 C24 SINGLE n 1.508 0.0100 1.508 0.0100 +8CY C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +8CY C32 O1 SINGLE n 1.252 0.0173 1.252 0.0173 +8CY C1 H1 SINGLE n 1.092 0.0100 0.980 0.0111 +8CY C1 H2 SINGLE n 1.092 0.0100 0.980 0.0111 +8CY C11 H111 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C12 H112 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C13 H113 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C14 H114 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C15 H115 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C16 H116 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C17 H117 SINGLE n 1.085 0.0150 0.943 0.0157 +8CY C20 H120 SINGLE n 1.085 0.0150 0.941 0.0156 +8CY C31 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +8CY C34 H12 SINGLE n 1.092 0.0100 0.983 0.0200 +8CY C52 H16 SINGLE n 1.092 0.0100 0.967 0.0130 +8CY C52 H17 SINGLE n 1.092 0.0100 0.967 0.0130 +8CY C52 H18 SINGLE n 1.092 0.0100 0.967 0.0130 +8CY N33 H20 SINGLE n 1.013 0.0120 0.862 0.0200 +8CY N30 H21 SINGLE n 1.013 0.0120 0.872 0.0200 +8CY C26 H22 SINGLE n 1.092 0.0100 0.978 0.0151 +8CY C26 H23 SINGLE n 1.092 0.0100 0.978 0.0151 +8CY C25 H24 SINGLE n 1.092 0.0100 0.981 0.0125 +8CY C25 H25 SINGLE n 1.092 0.0100 0.981 0.0125 +8CY C19 H119 SINGLE n 1.085 0.0150 0.943 0.0157 loop_ _chem_comp_angle.comp_id @@ -227,172 +288,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8CY O1 C32 O67 124.500 3.000 -8CY O1 C32 C31 124.985 3.000 -8CY O67 C32 C31 107.239 3.000 -8CY C32 C31 H11 96.646 3.000 -8CY C32 C31 C34 112.554 3.000 -8CY C32 C31 N30 121.877 3.000 -8CY H11 C31 C34 96.575 3.000 -8CY H11 C31 N30 96.733 3.000 -8CY C34 C31 N30 121.576 3.000 -8CY C31 C34 H12 111.665 3.000 -8CY C31 C34 S49 116.644 3.000 -8CY C31 C34 N33 100.952 3.000 -8CY H12 C34 S49 107.488 3.000 -8CY H12 C34 N33 112.340 3.000 -8CY S49 C34 N33 107.677 3.000 -8CY C34 S49 C1 99.219 3.000 -8CY C34 N33 H20 105.560 3.000 -8CY C34 N33 C51 124.558 3.000 -8CY H20 N33 C51 105.594 3.000 -8CY N33 C51 C63 114.944 3.000 -8CY N33 C51 C50 122.436 3.000 -8CY C63 C51 C50 122.368 3.000 -8CY C51 C63 O64 116.332 3.000 -8CY C51 C63 O65 120.880 3.000 -8CY O64 C63 O65 122.738 3.000 -8CY C51 C50 C52 121.836 3.000 -8CY C51 C50 C1 125.037 3.000 -8CY C52 C50 C1 112.997 3.000 -8CY C50 C52 H18 109.471 3.000 -8CY C50 C52 H17 109.475 3.000 -8CY C50 C52 H16 109.498 3.000 -8CY H18 C52 H17 109.485 3.000 -8CY H18 C52 H16 109.441 3.000 -8CY H17 C52 H16 109.458 3.000 -8CY C50 C1 H2 108.639 3.000 -8CY C50 C1 H1 108.611 3.000 -8CY C50 C1 S49 112.788 3.000 -8CY H2 C1 H1 109.498 3.000 -8CY H2 C1 S49 108.619 3.000 -8CY H1 C1 S49 108.647 3.000 -8CY C31 N30 H21 112.016 3.000 -8CY C31 N30 C27 136.019 3.000 -8CY H21 N30 C27 111.965 3.000 -8CY N30 C27 O29 125.241 3.000 -8CY N30 C27 C26 110.359 3.000 -8CY O29 C27 C26 124.398 3.000 -8CY C27 C26 H22 109.054 3.000 -8CY C27 C26 H23 109.050 3.000 -8CY C27 C26 C25 111.110 3.000 -8CY H22 C26 H23 109.448 3.000 -8CY H22 C26 C25 109.073 3.000 -8CY H23 C26 C25 109.086 3.000 -8CY C26 C25 H24 109.031 3.000 -8CY C26 C25 H25 109.005 3.000 -8CY C26 C25 C24 111.241 3.000 -8CY H24 C25 H25 109.490 3.000 -8CY H24 C25 C24 109.025 3.000 -8CY H25 C25 C24 109.028 3.000 -8CY C25 C24 O28 124.257 3.000 -8CY C25 C24 C18 114.099 3.000 -8CY O28 C24 C18 121.553 3.000 -8CY C24 C18 C19 129.453 3.000 -8CY C24 C18 C17 125.205 3.000 -8CY C24 C18 RU 118.684 3.000 -8CY C17 C18 RU 71.295 3.000 -8CY C19 C18 C17 105.171 3.000 -8CY C19 C18 RU 70.848 3.000 -8CY C18 C19 H19 108.340 3.000 -8CY C18 C19 C20 108.531 3.000 -8CY C18 C19 RU 70.730 3.000 -8CY H19 C19 C20 108.340 3.000 -8CY H19 C19 RU 109.500 3.000 -8CY C20 C19 RU 72.415 3.000 -8CY C19 C20 H200 108.340 3.000 -8CY C19 C20 C16 107.781 3.000 -8CY C19 C20 RU 69.723 3.000 -8CY C16 C20 RU 72.819 3.000 -8CY H200 C20 C16 108.340 3.000 -8CY H200 C20 RU 109.500 3.000 -8CY C19 RU C17 62.551 3.000 -8CY C19 RU C12 136.747 3.000 -8CY C19 RU C13 170.963 3.000 -8CY C19 RU C14 138.794 3.000 -8CY C19 RU C15 110.917 3.000 -8CY C19 RU C16 61.684 3.000 -8CY C19 RU C11 110.079 3.000 -8CY C19 RU C18 38.422 3.000 -8CY C19 RU C20 37.862 3.000 -8CY C17 RU C12 121.492 3.000 -8CY C17 RU C13 125.114 3.000 -8CY C12 RU C13 36.881 3.000 -8CY C17 RU C14 149.522 3.000 -8CY C12 RU C14 62.176 3.000 -8CY C13 RU C14 37.199 3.000 -8CY C17 RU C15 173.256 3.000 -8CY C12 RU C15 61.580 3.000 -8CY C13 RU C15 61.237 3.000 -8CY C14 RU C15 36.766 3.000 -8CY C17 RU C16 36.885 3.000 -8CY C12 RU C16 150.097 3.000 -8CY C13 RU C16 127.159 3.000 -8CY C14 RU C16 123.614 3.000 -8CY C15 RU C16 142.980 3.000 -8CY C17 RU C11 142.204 3.000 -8CY C12 RU C11 36.946 3.000 -8CY C13 RU C11 61.034 3.000 -8CY C14 RU C11 61.269 3.000 -8CY C15 RU C11 36.316 3.000 -8CY C16 RU C11 171.686 3.000 -8CY C18 RU C20 63.796 3.000 -8CY C17 RU C18 37.960 3.000 -8CY C12 RU C18 114.563 3.000 -8CY C13 RU C18 143.844 3.000 -8CY C14 RU C18 172.453 3.000 -8CY C15 RU C18 135.846 3.000 -8CY C16 RU C18 62.880 3.000 -8CY C11 RU C18 111.794 3.000 -8CY C17 RU C20 61.762 3.000 -8CY C12 RU C20 173.231 3.000 -8CY C13 RU C20 147.610 3.000 -8CY C14 RU C20 118.553 3.000 -8CY C15 RU C20 114.505 3.000 -8CY C16 RU C20 36.020 3.000 -8CY C11 RU C20 136.628 3.000 -8CY RU C17 H170 109.500 3.000 -8CY RU C17 C16 73.528 3.000 -8CY RU C17 C18 70.746 3.000 -8CY C16 C17 C18 109.577 3.000 -8CY H170 C17 C16 108.340 3.000 -8CY H170 C17 C18 108.340 3.000 -8CY RU C12 H120 109.500 3.000 -8CY RU C12 C11 71.805 3.000 -8CY RU C12 C13 72.352 3.000 -8CY C11 C12 C13 107.111 3.000 -8CY H120 C12 C11 108.340 3.000 -8CY H120 C12 C13 108.340 3.000 -8CY RU C13 H13 109.500 3.000 -8CY RU C13 C12 70.767 3.000 -8CY RU C13 C14 71.595 3.000 -8CY C12 C13 C14 108.462 3.000 -8CY H13 C13 C12 108.340 3.000 -8CY H13 C13 C14 108.340 3.000 -8CY RU C14 H14 109.500 3.000 -8CY RU C14 C13 71.206 3.000 -8CY RU C14 C15 70.891 3.000 -8CY C13 C14 C15 106.404 3.000 -8CY H14 C14 C13 108.340 3.000 -8CY H14 C14 C15 108.340 3.000 -8CY RU C15 H15 109.500 3.000 -8CY RU C15 C11 71.856 3.000 -8CY RU C15 C14 72.343 3.000 -8CY C11 C15 C14 109.056 3.000 -8CY H15 C15 C11 108.340 3.000 -8CY H15 C15 C14 108.340 3.000 -8CY RU C16 H160 109.500 3.000 -8CY RU C16 C17 69.587 3.000 -8CY RU C16 C20 71.161 3.000 -8CY C17 C16 C20 108.911 3.000 -8CY H160 C16 C17 108.340 3.000 -8CY H160 C16 C20 108.340 3.000 -8CY RU C11 H110 109.500 3.000 -8CY RU C11 C12 71.249 3.000 -8CY RU C11 C15 71.829 3.000 -8CY C12 C11 C15 108.931 3.000 -8CY H110 C11 C12 108.340 3.000 -8CY H110 C11 C15 108.340 3.000 +8CY S49 C1 C50 114.797 1.50 +8CY S49 C1 H1 108.909 1.50 +8CY S49 C1 H2 108.909 1.50 +8CY C50 C1 H1 108.519 1.50 +8CY C50 C1 H2 108.519 1.50 +8CY H1 C1 H2 108.281 2.84 +8CY C12 C11 C15 108.000 1.50 +8CY C12 C11 H111 126.000 2.30 +8CY C15 C11 H111 126.000 2.30 +8CY C11 C12 C13 108.000 1.50 +8CY C11 C12 H112 126.000 2.30 +8CY C13 C12 H112 126.000 2.30 +8CY C12 C13 C14 108.000 1.50 +8CY C12 C13 H113 126.000 2.30 +8CY C14 C13 H113 126.000 2.30 +8CY C13 C14 C15 108.000 1.50 +8CY C13 C14 H114 126.000 2.30 +8CY C15 C14 H114 126.000 2.30 +8CY C11 C15 C14 108.000 1.50 +8CY C11 C15 H115 126.000 2.30 +8CY C14 C15 H115 126.000 2.30 +8CY C17 C16 C20 108.006 1.50 +8CY C17 C16 H116 125.997 2.30 +8CY C20 C16 H116 125.997 2.30 +8CY C16 C17 C18 108.153 1.50 +8CY C16 C17 H117 126.343 2.30 +8CY C18 C17 H117 125.505 3.00 +8CY C17 C18 C24 126.159 3.00 +8CY C17 C18 C19 107.682 2.33 +8CY C24 C18 C19 126.159 3.00 +8CY C16 C20 C19 108.006 1.50 +8CY C16 C20 H120 125.997 2.30 +8CY C19 C20 H120 125.997 2.30 +8CY C34 C31 C32 113.324 3.00 +8CY C34 C31 N30 112.240 3.00 +8CY C34 C31 H11 109.325 1.50 +8CY C32 C31 N30 111.403 3.00 +8CY C32 C31 H11 107.983 3.00 +8CY N30 C31 H11 107.725 1.50 +8CY C31 C34 S49 108.652 3.00 +8CY C31 C34 N33 109.840 3.00 +8CY C31 C34 H12 107.605 3.00 +8CY S49 C34 N33 112.238 2.41 +8CY S49 C34 H12 108.432 2.55 +8CY N33 C34 H12 109.119 1.50 +8CY C31 C32 O67 117.328 3.00 +8CY C31 C32 O1 117.328 3.00 +8CY O67 C32 O1 125.345 3.00 +8CY C1 S49 C34 99.251 3.00 +8CY C1 C50 C52 114.188 2.71 +8CY C1 C50 C51 121.234 3.00 +8CY C52 C50 C51 124.596 3.00 +8CY C50 C52 H16 109.650 1.50 +8CY C50 C52 H17 109.650 1.50 +8CY C50 C52 H18 109.650 1.50 +8CY H16 C52 H17 109.274 3.00 +8CY H16 C52 H18 109.274 3.00 +8CY H17 C52 H18 109.274 3.00 +8CY C50 C51 C63 121.622 3.00 +8CY C50 C51 N33 119.878 3.00 +8CY C63 C51 N33 118.501 3.00 +8CY C51 C63 O65 116.242 2.62 +8CY C51 C63 O64 116.242 2.62 +8CY O65 C63 O64 127.515 2.24 +8CY C34 N33 C51 122.873 3.00 +8CY C34 N33 H20 118.205 3.00 +8CY C51 N33 H20 118.922 3.00 +8CY C31 N30 C27 123.608 1.69 +8CY C31 N30 H21 117.935 1.50 +8CY C27 N30 H21 118.457 3.00 +8CY N30 C27 O29 122.549 1.64 +8CY N30 C27 C26 115.965 2.17 +8CY O29 C27 C26 121.487 1.50 +8CY C27 C26 C25 112.594 3.00 +8CY C27 C26 H22 108.933 1.50 +8CY C27 C26 H23 108.933 1.50 +8CY C25 C26 H22 108.258 1.50 +8CY C25 C26 H23 108.258 1.50 +8CY H22 C26 H23 107.827 1.56 +8CY C26 C25 C24 113.239 1.50 +8CY C26 C25 H24 108.912 1.50 +8CY C26 C25 H25 108.912 1.50 +8CY C24 C25 H24 108.902 1.50 +8CY C24 C25 H25 108.902 1.50 +8CY H24 C25 H25 107.610 1.50 +8CY C18 C24 C25 119.198 3.00 +8CY C18 C24 O28 120.486 1.50 +8CY C25 C24 O28 120.316 3.00 +8CY C18 C19 C20 108.153 1.50 +8CY C18 C19 H119 125.505 3.00 +8CY C20 C19 H119 126.343 2.30 +8CY C17 RU C12 126.204 5.731 +8CY C17 RU C13 112.144 3.895 +8CY C17 RU C14 126.204 5.731 +8CY C17 RU C18 38.456 3.598 +8CY C17 RU C19 64.366 3.069 +8CY C17 RU C16 38.456 3.598 +8CY C17 RU C20 64.366 3.069 +8CY C17 RU C11 159.585 6.968 +8CY C17 RU C15 159.585 6.968 +8CY C12 RU C13 38.456 3.598 +8CY C12 RU C14 64.366 3.069 +8CY C12 RU C18 112.144 3.895 +8CY C12 RU C19 126.204 5.731 +8CY C12 RU C16 159.585 6.968 +8CY C12 RU C20 159.585 6.968 +8CY C12 RU C11 38.456 3.598 +8CY C12 RU C15 64.366 3.069 +8CY C13 RU C14 38.456 3.598 +8CY C13 RU C18 126.204 5.731 +8CY C13 RU C19 159.585 6.968 +8CY C13 RU C16 126.204 5.731 +8CY C13 RU C20 159.585 6.968 +8CY C13 RU C11 64.366 3.069 +8CY C13 RU C15 64.366 3.069 +8CY C14 RU C18 159.585 6.968 +8CY C14 RU C19 159.585 6.968 +8CY C14 RU C16 112.144 3.895 +8CY C14 RU C20 126.204 5.731 +8CY C14 RU C11 64.366 3.069 +8CY C14 RU C15 38.456 3.598 +8CY C18 RU C19 38.456 3.598 +8CY C18 RU C16 64.366 3.069 +8CY C18 RU C20 64.366 3.069 +8CY C18 RU C11 126.204 5.731 +8CY C18 RU C15 159.585 6.968 +8CY C19 RU C16 64.366 3.069 +8CY C19 RU C20 38.456 3.598 +8CY C19 RU C11 112.144 3.895 +8CY C19 RU C15 126.204 5.731 +8CY C16 RU C20 38.456 3.598 +8CY C16 RU C11 159.585 6.968 +8CY C16 RU C15 126.204 5.731 +8CY C20 RU C11 126.204 5.731 +8CY C20 RU C15 112.144 3.895 +8CY C11 RU C15 38.456 3.598 loop_ _chem_comp_tor.comp_id @@ -404,35 +435,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8CY var_1 O1 C32 C31 N30 145.661 20.000 3 -8CY var_2 C32 C31 C34 N33 -69.143 20.000 3 -8CY var_3 C31 C34 S49 C1 168.106 20.000 3 -8CY var_4 C31 C34 N33 C51 -176.037 20.000 3 -8CY var_5 C34 N33 C51 C50 20.690 20.000 2 -8CY var_6 N33 C51 C63 O65 -116.878 20.000 3 -8CY var_7 N33 C51 C50 C1 3.809 20.000 3 -8CY var_8 C51 C50 C52 H16 -3.976 20.000 3 -8CY var_9 C51 C50 C1 S49 11.756 20.000 3 -8CY var_10 C50 C1 S49 C34 -37.664 20.000 3 -8CY var_11 C32 C31 N30 C27 -128.951 20.000 3 -8CY var_12 C31 N30 C27 C26 -175.676 20.000 2 -8CY var_13 N30 C27 C26 C25 -170.020 20.000 3 -8CY var_14 C27 C26 C25 C24 -166.770 20.000 3 -8CY var_15 C26 C25 C24 C18 169.035 20.000 3 -8CY var_16 C25 C24 C18 C19 168.209 20.000 3 -8CY var_17 C24 C18 RU C19 125.223 20.000 3 -8CY var_18 C24 C18 C19 RU -111.854 20.000 3 -8CY var_19 C18 C19 C20 C16 -1.432 20.000 3 -8CY var_20 C18 C19 RU C11 100.094 20.000 3 -8CY var_21 C19 RU C17 C16 -78.561 20.000 3 -8CY var_22 RU C17 C18 C24 112.414 20.000 3 -8CY var_23 C19 RU C12 C11 54.569 20.000 3 -8CY var_24 C19 RU C13 C12 -49.182 20.000 3 -8CY var_25 C19 RU C14 C13 -167.154 20.000 3 -8CY var_26 C19 RU C15 C11 -95.773 20.000 3 -8CY var_27 C19 RU C16 C17 81.120 20.000 3 -8CY var_28 RU C16 C20 C19 61.309 20.000 3 -8CY var_29 C19 RU C11 C12 -143.526 20.000 3 +8CY sp3_sp3_1 C50 C1 S49 C34 60.000 10.0 3 +8CY sp2_sp3_10 C52 C50 C1 S49 180.000 20.0 6 +8CY sp3_sp3_7 C32 C31 C34 S49 180.000 10.0 3 +8CY sp2_sp3_14 O67 C32 C31 N30 120.000 20.0 6 +8CY sp2_sp3_20 C27 N30 C31 C32 120.000 20.0 6 +8CY sp3_sp3_5 C31 C34 S49 C1 180.000 10.0 3 +8CY sp2_sp3_2 C51 N33 C34 C31 120.000 20.0 6 +8CY sp2_sp3_25 C1 C50 C52 H16 150.000 20.0 6 +8CY sp2_sp2_37 C1 C50 C51 N33 0.000 5.0 1 +8CY sp2_sp2_40 C52 C50 C51 C63 0.000 5.0 1 +8CY sp2_sp2_53 C50 C51 C63 O65 180.000 5.0 2 +8CY sp2_sp2_56 N33 C51 C63 O64 180.000 5.0 2 +8CY sp2_sp2_33 C50 C51 N33 C34 0.000 5.0 1 +8CY sp2_sp2_36 C63 C51 N33 H20 0.000 5.0 1 +8CY const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 +8CY const_sp2_sp2_4 H111 C11 C12 H112 0.000 0.0 1 +8CY const_41 C12 C11 C15 C14 0.000 0.0 1 +8CY const_44 H111 C11 C15 H115 0.000 0.0 1 +8CY sp2_sp2_57 C26 C27 N30 C31 180.000 5.0 2 +8CY sp2_sp2_60 O29 C27 N30 H21 180.000 5.0 2 +8CY sp2_sp3_32 N30 C27 C26 C25 120.000 20.0 6 +8CY sp3_sp3_16 C24 C25 C26 C27 180.000 10.0 3 +8CY sp2_sp3_41 O28 C24 C25 C26 -60.000 20.0 6 +8CY const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +8CY const_sp2_sp2_8 H112 C12 C13 H113 0.000 0.0 1 +8CY const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +8CY const_12 H113 C13 C14 H114 0.000 0.0 1 +8CY const_13 C13 C14 C15 C11 0.000 0.0 1 +8CY const_16 H114 C14 C15 H115 0.000 0.0 1 +8CY const_17 C20 C16 C17 C18 0.000 0.0 1 +8CY const_20 H116 C16 C17 H117 0.000 0.0 1 +8CY const_45 C17 C16 C20 C19 0.000 0.0 1 +8CY const_48 H116 C16 C20 H120 0.000 0.0 1 +8CY const_21 C16 C17 C18 C19 0.000 0.0 1 +8CY const_24 H117 C17 C18 C24 0.000 0.0 1 +8CY sp2_sp2_49 C17 C18 C24 C25 180.000 5.0 2 +8CY sp2_sp2_52 C19 C18 C24 O28 180.000 5.0 2 +8CY const_25 C17 C18 C19 C20 0.000 0.0 1 +8CY const_28 C24 C18 C19 H119 0.000 0.0 1 +8CY const_29 C18 C19 C20 C16 0.000 0.0 1 +8CY const_32 H119 C19 C20 H120 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -442,45 +485,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -8CY chir_10 C31 C34 C32 N30 negativ -8CY chir_11 C34 C31 S49 N33 negativ +8CY chir_1 C31 N30 C34 C32 negative +8CY chir_2 C34 S49 N33 C31 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -8CY plan-1 C32 0.020 -8CY plan-1 C31 0.020 -8CY plan-1 O67 0.020 -8CY plan-1 O1 0.020 -8CY plan-2 C50 0.020 -8CY plan-2 C1 0.020 -8CY plan-2 C52 0.020 -8CY plan-2 C51 0.020 -8CY plan-3 C51 0.020 -8CY plan-3 C50 0.020 -8CY plan-3 C63 0.020 -8CY plan-3 N33 0.020 -8CY plan-3 H20 0.020 -8CY plan-4 C63 0.020 -8CY plan-4 C51 0.020 -8CY plan-4 O65 0.020 -8CY plan-4 O64 0.020 -8CY plan-5 N33 0.020 -8CY plan-5 C34 0.020 -8CY plan-5 C51 0.020 -8CY plan-5 H20 0.020 -8CY plan-6 N30 0.020 -8CY plan-6 C31 0.020 -8CY plan-6 C27 0.020 -8CY plan-6 H21 0.020 -8CY plan-7 C27 0.020 -8CY plan-7 N30 0.020 -8CY plan-7 O29 0.020 -8CY plan-7 C26 0.020 -8CY plan-7 H21 0.020 -8CY plan-8 C24 0.020 -8CY plan-8 C18 0.020 -8CY plan-8 C25 0.020 -8CY plan-8 O28 0.020 +8CY plan-1 C11 0.020 +8CY plan-1 C12 0.020 +8CY plan-1 C13 0.020 +8CY plan-1 C14 0.020 +8CY plan-1 C15 0.020 +8CY plan-1 H111 0.020 +8CY plan-1 H112 0.020 +8CY plan-1 H113 0.020 +8CY plan-1 H114 0.020 +8CY plan-1 H115 0.020 +8CY plan-2 C16 0.020 +8CY plan-2 C17 0.020 +8CY plan-2 C18 0.020 +8CY plan-2 C19 0.020 +8CY plan-2 C20 0.020 +8CY plan-2 C24 0.020 +8CY plan-2 H116 0.020 +8CY plan-2 H117 0.020 +8CY plan-2 H119 0.020 +8CY plan-2 H120 0.020 +8CY plan-3 C31 0.020 +8CY plan-3 C32 0.020 +8CY plan-3 O1 0.020 +8CY plan-3 O67 0.020 +8CY plan-4 C1 0.020 +8CY plan-4 C50 0.020 +8CY plan-4 C51 0.020 +8CY plan-4 C52 0.020 +8CY plan-5 C50 0.020 +8CY plan-5 C51 0.020 +8CY plan-5 C63 0.020 +8CY plan-5 N33 0.020 +8CY plan-6 C51 0.020 +8CY plan-6 C63 0.020 +8CY plan-6 O64 0.020 +8CY plan-6 O65 0.020 +8CY plan-7 C34 0.020 +8CY plan-7 C51 0.020 +8CY plan-7 H20 0.020 +8CY plan-7 N33 0.020 +8CY plan-8 C27 0.020 +8CY plan-8 C31 0.020 +8CY plan-8 H21 0.020 +8CY plan-8 N30 0.020 +8CY plan-9 C26 0.020 +8CY plan-9 C27 0.020 +8CY plan-9 N30 0.020 +8CY plan-9 O29 0.020 +8CY plan-10 C18 0.020 +8CY plan-10 C24 0.020 +8CY plan-10 C25 0.020 +8CY plan-10 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8CY ring-1 C1 NO +8CY ring-1 C34 NO +8CY ring-1 S49 NO +8CY ring-1 C50 NO +8CY ring-1 C51 NO +8CY ring-1 N33 NO +8CY ring-2 C11 YES +8CY ring-2 C12 YES +8CY ring-2 C13 YES +8CY ring-2 C14 YES +8CY ring-2 C15 YES +8CY ring-3 C16 YES +8CY ring-3 C17 YES +8CY ring-3 C18 YES +8CY ring-3 C20 YES +8CY ring-3 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8CY acedrg 290 "dictionary generator" +8CY acedrg_database 12 "data source" +8CY rdkit 2019.09.1 "Chemoinformatics tool" +8CY servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +8CY servalcat 0.4.62 'optimization tool' diff --git a/8/8JU.cif b/8/8JU.cif new file mode 100644 index 0000000000..2a33d57df1 --- /dev/null +++ b/8/8JU.cif @@ -0,0 +1,269 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8JU 8JU 8ju NON-POLYMER 1 1 '.' + +data_comp_8JU +_chem_comp.id 8JU +_chem_comp.name "FE4-S4-O CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 O S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2017-07-20 +_chem_comp.pdbx_modified_date 2018-06-22 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 367.639 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 8JU +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 5XVD +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +8JU S2 S1 S S 0 1 N N N N N N 87.413 -7.244 -9.027 S2 8JU 1 +8JU FE2 FE1 FE FE 0 0 N N N N N N 89.765 -7.254 -8.924 FE2 8JU 2 +8JU FE3 FE2 FE FE 0 0 N N N N N N 88.173 -7.636 -6.938 FE3 8JU 3 +8JU S3 S2 S S 0 1 N N N N N N 90.414 -7.949 -6.975 S3 8JU 4 +8JU FE1 FE3 FE FE 0 0 N N N N N N 87.495 -5.362 -7.727 FE1 8JU 5 +8JU S4 S3 S S 0 1 N N N N N N 87.618 -5.951 -5.599 S4 8JU 6 +8JU S1 S4 S S 0 1 N N N N N N 88.853 -3.628 -8.056 S1 8JU 7 +8JU FE4 FE4 FE FE 0 0 N N N N N N 90.662 -4.317 -7.872 FE4 8JU 8 +8JU O O1 O O 0 1 N N N N N N 90.831 -5.690 -8.990 O 8JU 9 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +8JU S2 FE2 SING N N 1 2.33 0.06 2.33 0.06 +8JU S2 FE3 SING N N 2 2.28 0.04 2.28 0.04 +8JU S2 FE1 SING N N 3 2.28 0.04 2.28 0.04 +8JU FE2 S3 SING N N 4 2.33 0.06 2.33 0.06 +8JU FE2 O SING N N 5 1.9 0.1 1.9 0.1 +8JU FE3 S3 SING N N 6 2.28 0.04 2.28 0.04 +8JU FE3 S4 SING N N 7 2.28 0.04 2.28 0.04 +8JU FE1 S4 SING N N 8 2.28 0.04 2.28 0.04 +8JU FE1 S1 SING N N 9 2.27 0.04 2.27 0.04 +8JU S1 FE4 SING N N 10 2.33 0.06 2.33 0.06 +8JU FE4 O SING N N 11 1.9 0.1 1.9 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +8JU InChI InChI 1.03 InChI=1S/4Fe.O.4S +8JU InChIKey InChI 1.03 RAQKYMZLKKCSFU-UHFFFAOYSA-N +8JU SMILES_CANONICAL CACTVS 3.385 O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2 +8JU SMILES CACTVS 3.385 O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2 +8JU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3 +8JU SMILES "OpenEye OEToolkits" 2.0.6 O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +8JU 'Create component' 2017-07-20 RCSB +8JU 'Initial release' 2018-06-27 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +8JU S2 S -0.459 0.579 1 +8JU FE2 Fe 0.991 0.964 2 +8JU FE3 Fe -1.907 0.969 3 +8JU S3 S 0.605 2.414 4 +8JU FE1 Fe -0.850 -0.870 5 +8JU S4 S -2.298 -0.479 6 +8JU S1 S 0.209 -1.932 7 +8JU FE4 Fe 1.659 -1.547 8 +8JU O O 2.050 -0.098 9 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +8JU S2 FE2 SINGLE NONE 1 +8JU S2 FE3 SINGLE NONE 2 +8JU S2 FE1 SINGLE NONE 3 +8JU FE2 S3 SINGLE NONE 4 +8JU FE2 O SINGLE NONE 5 +8JU FE3 S3 SINGLE NONE 6 +8JU FE3 S4 SINGLE NONE 7 +8JU FE1 S4 SINGLE NONE 8 +8JU FE1 S1 SINGLE NONE 9 +8JU S1 FE4 SINGLE NONE 10 +8JU FE4 O SINGLE NONE 11 + +_pdbe_chem_comp_substructure.comp_id 8JU +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]S[Fe]2S[Fe]3S[Fe]1[S]23' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.O.4S +_pdbe_chem_comp_substructure.substructure_inchikeys RAQKYMZLKKCSFU-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +8JU S2 S1 1 +8JU FE2 S1 1 +8JU FE3 S1 1 +8JU S3 S1 1 +8JU FE1 S1 1 +8JU S4 S1 1 +8JU S1 S1 1 +8JU FE4 S1 1 +8JU O S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id 8JU +_pdbe_chem_comp_rdkit_properties.exactmw 367.623 +_pdbe_chem_comp_rdkit_properties.amw 367.647 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 80.347 +_pdbe_chem_comp_rdkit_properties.tpsa 9.230 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.514 +_pdbe_chem_comp_rdkit_properties.CrippenMR 31.449 +_pdbe_chem_comp_rdkit_properties.chi0v 11.138 +_pdbe_chem_comp_rdkit_properties.chi1v 17.258 +_pdbe_chem_comp_rdkit_properties.chi2v 68 +_pdbe_chem_comp_rdkit_properties.chi3v 68 +_pdbe_chem_comp_rdkit_properties.chi4v 101.794 +_pdbe_chem_comp_rdkit_properties.chi0n 3.455 +_pdbe_chem_comp_rdkit_properties.chi1n 1.588 +_pdbe_chem_comp_rdkit_properties.chi2n 0.542 +_pdbe_chem_comp_rdkit_properties.chi3n 0.542 +_pdbe_chem_comp_rdkit_properties.chi4n 0.300 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.438 +_pdbe_chem_comp_rdkit_properties.kappa1 7.806 +_pdbe_chem_comp_rdkit_properties.kappa2 2.983 +_pdbe_chem_comp_rdkit_properties.kappa3 1.176 +_pdbe_chem_comp_rdkit_properties.Phi 2.588 + +_pdbe_chem_comp_external_mappings.comp_id 8JU +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id 8JU + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +8JU S2 -1.117 -0.003 1.452 ETKDGv3 1 +8JU FE2 0.010 -1.245 -0.752 ETKDGv3 2 +8JU FE3 -2.177 0.196 -0.166 ETKDGv3 3 +8JU S3 -1.084 -1.942 0.348 ETKDGv3 4 +8JU FE1 0.044 1.826 -0.344 ETKDGv3 5 +8JU S4 -1.098 0.788 -1.340 ETKDGv3 6 +8JU S1 1.022 1.429 1.043 ETKDGv3 7 +8JU FE4 2.660 0.021 -0.521 ETKDGv3 8 +8JU O 1.739 -1.068 0.280 ETKDGv3 9 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8JU S4 FE1 S2 109.495 7.609 +8JU S4 FE1 S1 109.495 7.609 +8JU S2 FE1 S1 109.495 7.609 +8JU S3 FE2 S2 109.471 5.0 +8JU S3 FE2 O 109.471 5.0 +8JU S2 FE2 O 109.471 5.0 +8JU S2 FE3 S3 109.495 7.609 +8JU S2 FE3 S4 109.495 7.609 +8JU S3 FE3 S4 109.495 7.609 +8JU O FE4 S1 109.471 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +8JU servalcat 0.4.62 'optimization tool' diff --git a/8/8M0.cif b/8/8M0.cif index 90f36c9fb8..02e4943627 100644 --- a/8/8M0.cif +++ b/8/8M0.cif @@ -7,112 +7,375 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8M0 8M0 'Octamolybdate [Mo(VI)8O28]8- ' NON-POLYMER 36 36 . +8M0 8M0 8m0 NON-POLYMER 1 1 '.' data_comp_8M0 +_chem_comp.id 8M0 +_chem_comp.name "bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI)" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo8 O28" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "Octamolybdate [Mo(VI)8O28]8-" +_chem_comp.pdbx_formal_charge -8 +_chem_comp.pdbx_initial_date 2012-06-28 +_chem_comp.pdbx_modified_date 2020-06-17 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 1215.503 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 8M0 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 4F6T +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -8M0 O1 O O 0.5 48.772 25.440 26.890 -8M0 MO1 MO MO 0.000 49.079 25.505 25.057 -8M0 O2 O O 0.500 48.683 27.229 24.582 -8M0 MO2 MO MO 0.000 47.042 24.400 22.703 -8M0 O3 O O2 0.000 51.007 25.565 24.907 -8M0 MO3 MO MO 0.000 51.868 23.868 25.582 -8M0 O4 O O 0.000 49.931 23.368 24.998 -8M0 MO4 MO MO 0.000 49.958 22.598 23.277 -8M0 O5 O O 0.000 49.232 24.814 23.091 -8M0 MO5 MO MO 0.000 47.736 23.810 18.817 -8M0 O6 O O 0.500 46.379 25.974 22.415 -8M0 MO6 MO MO 0.000 52.641 23.540 21.705 -8M0 O7 O O2 0.000 48.067 22.513 23.005 -8M0 MO7 MO MO 0.000 50.688 22.460 19.268 -8M0 O8 O O 0.500 45.653 23.367 22.541 -8M0 MO8 MO MO 0.000 49.740 25.235 21.109 -8M0 O9 O O 0.000 53.533 24.776 25.415 -8M0 O10 O O 0.000 51.756 24.273 27.401 -8M0 O11 O O 0.000 50.483 22.972 21.358 -8M0 O12 O O -1.000 50.621 20.930 23.548 -8M0 O13 O O 0.000 46.137 23.079 19.007 -8M0 O14 O O2 0.000 48.724 22.297 19.450 -8M0 O15 O O -1.000 47.242 25.709 18.841 -8M0 O16 O O 0.000 49.780 24.459 19.357 -8M0 O17 O O2 0.000 52.421 23.350 19.724 -8M0 O18 O O 0.500 54.096 24.580 21.918 -8M0 O19 O O 0.500 53.256 21.800 21.939 -8M0 O20 O O2 0.000 51.575 25.467 21.510 -8M0 O21 O O 0.500 50.934 20.800 19.908 -8M0 O22 O O -1.000 49.051 26.818 20.800 -8M0 O23 O O 0.500 51.037 22.567 17.427 -8M0 O24 O O2 0.000 47.422 24.604 24.595 -8M0 O25 O O 0.000 48.006 23.991 20.969 -8M0 O26 O O 0.000 51.716 23.883 23.429 -8M0 O27 O O -1.000 52.495 22.237 25.822 -8M0 O28 O O 0.000 48.095 23.848 17.041 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +8M0 O1 O1 O O 0 1 N N N N N N 48.772 25.440 26.890 O1 8M0 1 +8M0 MO1 MO1 MO MO 0 0 N N N N N N 49.079 25.505 25.057 MO1 8M0 2 +8M0 O2 O2 O O -1 1 N N N N N N 48.683 27.229 24.582 O2 8M0 3 +8M0 MO2 MO2 MO MO 0 0 N N N N N N 47.042 24.400 22.703 MO2 8M0 4 +8M0 O3 O3 O O 0 1 N N N N N N 51.007 25.565 24.907 O3 8M0 5 +8M0 MO3 MO3 MO MO 0 0 N N N N N N 51.868 23.868 25.582 MO3 8M0 6 +8M0 O4 O4 O O 0 1 N N N N N N 49.931 23.368 24.998 O4 8M0 7 +8M0 MO4 MO4 MO MO 0 0 N N N N N N 49.958 22.598 23.277 MO4 8M0 8 +8M0 O5 O5 O O 0 1 N N N N N N 49.232 24.814 23.091 O5 8M0 9 +8M0 MO5 MO5 MO MO 0 0 N N N N N N 47.736 23.810 18.817 MO5 8M0 10 +8M0 O6 O6 O O -1 1 N N N N N N 46.379 25.974 22.415 O6 8M0 11 +8M0 MO6 MO6 MO MO 0 0 N N N N N N 52.641 23.540 21.705 MO6 8M0 12 +8M0 O7 O7 O O 0 1 N N N N N N 48.067 22.513 23.005 O7 8M0 13 +8M0 MO7 MO7 MO MO 0 0 N N N N N N 50.688 22.460 19.268 MO7 8M0 14 +8M0 O8 O8 O O 0 1 N N N N N N 45.653 23.367 22.541 O8 8M0 15 +8M0 MO8 MO8 MO MO 0 0 N N N N N N 49.740 25.235 21.109 MO8 8M0 16 +8M0 O9 O9 O O 0 1 N N N N N N 53.533 24.776 25.415 O9 8M0 17 +8M0 O10 O10 O O 0 1 N N N N N N 51.756 24.273 27.401 O10 8M0 18 +8M0 O11 O11 O O 0 1 N N N N N N 50.483 22.972 21.358 O11 8M0 19 +8M0 O12 O12 O O -1 1 N N N N N N 50.621 20.930 23.548 O12 8M0 20 +8M0 O13 O13 O O 0 1 N N N N N N 46.137 23.079 19.007 O13 8M0 21 +8M0 O14 O14 O O 0 1 N N N N N N 48.724 22.297 19.450 O14 8M0 22 +8M0 O15 O15 O O -1 1 N N N N N N 47.242 25.709 18.841 O15 8M0 23 +8M0 O16 O16 O O 0 1 N N N N N N 49.780 24.459 19.357 O16 8M0 24 +8M0 O17 O17 O O 0 1 N N N N N N 52.421 23.350 19.724 O17 8M0 25 +8M0 O18 O18 O O 0 1 N N N N N N 54.096 24.580 21.918 O18 8M0 26 +8M0 O19 O19 O O -1 1 N N N N N N 53.256 21.800 21.939 O19 8M0 27 +8M0 O20 O20 O O 0 1 N N N N N N 51.575 25.467 21.510 O20 8M0 28 +8M0 O21 O21 O O -1 1 N N N N N N 50.934 20.800 19.908 O21 8M0 29 +8M0 O22 O22 O O -1 1 N N N N N N 49.051 26.818 20.800 O22 8M0 30 +8M0 O23 O23 O O 0 1 N N N N N N 51.037 22.567 17.427 O23 8M0 31 +8M0 O24 O24 O O 0 1 N N N N N N 47.422 24.604 24.595 O24 8M0 32 +8M0 O25 O25 O O 0 1 N N N N N N 48.006 23.991 20.969 O25 8M0 33 +8M0 O26 O26 O O 0 1 N N N N N N 51.716 23.883 23.429 O26 8M0 34 +8M0 O27 O27 O O -1 1 N N N N N N 52.495 22.237 25.822 O27 8M0 35 +8M0 O28 O28 O O 0 1 N N N N N N 48.095 23.848 17.041 O28 8M0 36 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8M0 MO1 O1 DOUB 1.857 0.020 1.857 0.020 -8M0 O2 MO1 SING 1.857 0.020 1.857 0.020 -8M0 MO2 O7 SING 1.857 0.020 1.857 0.020 -8M0 MO2 O24 SING 1.857 0.020 1.857 0.020 -8M0 O3 MO1 SING 1.857 0.020 1.857 0.020 -8M0 O3 MO3 SING 1.857 0.020 1.857 0.020 -8M0 MO3 O27 SING 1.857 0.020 1.857 0.020 -8M0 MO3 O10 DOUB 1.857 0.020 1.857 0.020 -8M0 O4 MO3 SING 1.857 0.020 1.857 0.020 -8M0 MO4 O4 SING 1.857 0.020 1.857 0.020 -8M0 MO4 O12 SING 1.857 0.020 1.857 0.020 -8M0 O5 MO1 SING 1.857 0.020 1.857 0.020 -8M0 MO5 O15 SING 1.857 0.020 1.857 0.020 -8M0 MO5 O13 DOUB 1.857 0.020 1.857 0.020 -8M0 MO5 O14 SING 1.857 0.020 1.857 0.020 -8M0 O6 MO2 SING 1.857 0.020 1.857 0.020 -8M0 MO6 O18 DOUB 1.857 0.020 1.857 0.020 -8M0 MO6 O19 SING 1.857 0.020 1.857 0.020 -8M0 MO6 O26 SING 1.857 0.020 1.857 0.020 -8M0 O7 MO4 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O16 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O14 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O17 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O21 SING 1.857 0.020 1.857 0.020 -8M0 MO7 O11 SING 1.857 0.020 1.857 0.020 -8M0 O8 MO2 DOUB 1.857 0.020 1.857 0.020 -8M0 MO8 O5 SING 1.857 0.020 1.857 0.020 -8M0 MO8 O20 SING 1.857 0.020 1.857 0.020 -8M0 O9 MO3 DOUB 1.857 0.020 1.857 0.020 -8M0 O11 MO4 SING 1.857 0.020 1.857 0.020 -8M0 O16 MO8 SING 1.857 0.020 1.857 0.020 -8M0 O17 MO6 SING 1.857 0.020 1.857 0.020 -8M0 O20 MO6 SING 1.857 0.020 1.857 0.020 -8M0 O22 MO8 SING 1.857 0.020 1.857 0.020 -8M0 O23 MO7 DOUB 1.857 0.020 1.857 0.020 -8M0 O24 MO1 SING 1.857 0.020 1.857 0.020 -8M0 O25 MO2 SING 1.857 0.020 1.857 0.020 -8M0 O25 MO8 SING 1.857 0.020 1.857 0.020 -8M0 O26 MO3 SING 1.857 0.020 1.857 0.020 -8M0 O28 MO5 DOUB 1.857 0.020 1.857 0.020 -8M0 MO5 O25 SING 1.857 0.020 1.857 0.020 -8M0 MO4 O26 SING 1.857 0.020 1.857 0.020 -8M0 MO1 O4 SING 1.857 0.020 1.857 0.020 -8M0 MO8 O11 SING 1.857 0.020 1.857 0.020 -8M0 MO6 O11 SING 1.857 0.020 1.857 0.020 -8M0 O5 MO2 SING 1.857 0.020 1.857 0.020 -8M0 O5 MO4 SING 1.857 0.020 1.857 0.020 -8M0 MO5 O16 SING 1.857 0.020 1.857 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +8M0 MO1 O1 DOUB N N 1 1.7 0.02 1.7 0.02 +8M0 O2 MO1 SING N N 2 1.7 0.02 1.7 0.02 +8M0 MO2 O7 SING N N 3 1.7 0.02 1.7 0.02 +8M0 MO2 O24 SING N N 4 1.7 0.02 1.7 0.02 +8M0 O3 MO1 SING N N 5 1.7 0.02 1.7 0.02 +8M0 O3 MO3 SING N N 6 1.7 0.02 1.7 0.02 +8M0 MO3 O27 SING N N 7 1.7 0.02 1.7 0.02 +8M0 MO3 O10 DOUB N N 8 1.7 0.02 1.7 0.02 +8M0 O4 MO3 SING N N 9 1.7 0.02 1.7 0.02 +8M0 MO4 O4 SING N N 10 1.7 0.02 1.7 0.02 +8M0 MO4 O12 SING N N 11 1.7 0.02 1.7 0.02 +8M0 O5 MO1 SING N N 12 1.7 0.02 1.7 0.02 +8M0 MO5 O15 SING N N 13 1.7 0.02 1.7 0.02 +8M0 MO5 O13 DOUB N N 14 1.7 0.02 1.7 0.02 +8M0 MO5 O14 SING N N 15 1.7 0.02 1.7 0.02 +8M0 O6 MO2 SING N N 16 1.7 0.02 1.7 0.02 +8M0 MO6 O18 DOUB N N 17 1.7 0.02 1.7 0.02 +8M0 MO6 O19 SING N N 18 1.7 0.02 1.7 0.02 +8M0 MO6 O26 SING N N 19 1.7 0.02 1.7 0.02 +8M0 O7 MO4 SING N N 20 1.7 0.02 1.7 0.02 +8M0 MO7 O16 SING N N 21 1.7 0.02 1.7 0.02 +8M0 MO7 O14 SING N N 22 1.7 0.02 1.7 0.02 +8M0 MO7 O17 SING N N 23 1.7 0.02 1.7 0.02 +8M0 MO7 O21 SING N N 24 1.7 0.02 1.7 0.02 +8M0 MO7 O11 SING N N 25 1.7 0.02 1.7 0.02 +8M0 O8 MO2 DOUB N N 26 1.7 0.02 1.7 0.02 +8M0 MO8 O5 SING N N 27 1.7 0.02 1.7 0.02 +8M0 MO8 O20 SING N N 28 1.7 0.02 1.7 0.02 +8M0 O9 MO3 DOUB N N 29 1.7 0.02 1.7 0.02 +8M0 O11 MO4 SING N N 30 1.7 0.02 1.7 0.02 +8M0 O16 MO8 SING N N 31 1.7 0.02 1.7 0.02 +8M0 O17 MO6 SING N N 32 1.7 0.02 1.7 0.02 +8M0 O20 MO6 SING N N 33 1.7 0.02 1.7 0.02 +8M0 O22 MO8 SING N N 34 1.7 0.02 1.7 0.02 +8M0 O23 MO7 DOUB N N 35 1.7 0.02 1.7 0.02 +8M0 O24 MO1 SING N N 36 1.7 0.02 1.7 0.02 +8M0 O25 MO2 SING N N 37 1.7 0.02 1.7 0.02 +8M0 O25 MO8 SING N N 38 1.7 0.02 1.7 0.02 +8M0 O26 MO3 SING N N 39 1.7 0.02 1.7 0.02 +8M0 O28 MO5 DOUB N N 40 1.7 0.02 1.7 0.02 +8M0 MO5 O25 SING N N 41 1.7 0.02 1.7 0.02 +8M0 MO4 O26 SING N N 42 1.7 0.02 1.7 0.02 +8M0 MO1 O4 SING N N 43 1.7 0.02 1.7 0.02 +8M0 MO8 O11 SING N N 44 1.7 0.02 1.7 0.02 +8M0 MO6 O11 SING N N 45 1.7 0.02 1.7 0.02 +8M0 O5 MO2 SING N N 46 1.7 0.02 1.7 0.02 +8M0 O5 MO4 SING N N 47 1.7 0.02 1.7 0.02 +8M0 MO5 O16 SING N N 48 1.7 0.02 1.7 0.02 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +8M0 InChI InChI 1.03 InChI=1S/8Mo.28O/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;8*-1 +8M0 InChIKey InChI 1.03 GSOSAILZTJNYOK-UHFFFAOYSA-N +8M0 SMILES_CANONICAL CACTVS 3.385 "[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358" +8M0 SMILES CACTVS 3.385 "[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358" +8M0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O-][Mo]12(=O)(=O)O[Mo]34(=O)([O@@]1[Mo]567([O@]2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)([O@@]2[Mo]11(O36[Mo](=O)([O@]51)(O4)(O7)[O-])(O9)[O-])[O-])[O-])[O-])[O-])[O-]" +8M0 SMILES "OpenEye OEToolkits" 1.7.6 "[O-][Mo]12(=O)(=O)O[Mo]34(=O)(O1[Mo]567(O2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)(O2[Mo]11(O36[Mo](=O)(O51)(O4)(O7)[O-])(O9)[O-])[O-])[O-])[O-])[O-])[O-]" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +8M0 'Create component' 2012-06-28 RCSB +8M0 'Other modification' 2014-03-27 RCSB +8M0 'Modify synonyms' 2020-06-05 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id 8M0 +_pdbx_chem_comp_synonyms.name "Octamolybdate [Mo(VI)8O28]8-" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id 8M0 +_pdbe_chem_comp_synonyms.name 'Octamolybdate [Mo(VI)8O28]8-' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +8M0 O1 O 6.138 2.261 1 +8M0 MO1 Mo 5.510 1.770 2 +8M0 O2 O 5.353 3.262 3 +8M0 MO2 Mo 4.255 -0.402 4 +8M0 O3 O 6.958 2.158 5 +8M0 MO3 Mo 6.570 3.607 6 +8M0 O4 O 4.473 0.513 7 +8M0 MO4 Mo 4.473 -1.055 8 +8M0 O5 O 6.764 1.046 9 +8M0 MO5 Mo 1.551 -0.843 10 +8M0 O6 O 5.509 0.322 11 +8M0 MO6 Mo 2.063 3.043 12 +8M0 O7 O 3.000 -1.127 13 +8M0 MO7 Mo -0.286 0.217 14 +8M0 O8 O 5.509 -1.126 15 +8M0 MO8 Mo 6.764 -0.402 16 +8M0 O9 O 8.019 3.219 17 +8M0 O10 O 7.631 4.668 18 +8M0 O11 O 5.831 -1.770 19 +8M0 O12 O 4.338 -4.160 20 +8M0 O13 O 0.109 -0.430 21 +8M0 O14 O 0.102 -1.232 22 +8M0 O15 O 2.301 0.456 23 +8M0 O16 O 1.163 0.606 24 +8M0 O17 O 0.569 2.905 25 +8M0 O18 O -2.750 -0.726 26 +8M0 O19 O -1.706 7.856 27 +8M0 O20 O 3.362 2.293 28 +8M0 O21 O -0.674 1.666 29 +8M0 O22 O 2.091 -3.650 30 +8M0 O23 O -1.735 -0.171 31 +8M0 O24 O 4.255 1.046 32 +8M0 O25 O 5.510 -0.857 33 +8M0 O26 O 3.253 3.956 34 +8M0 O27 O 6.182 5.056 35 +8M0 O28 O 0.824 0.469 36 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +8M0 MO1 O1 SINGLE NONE 1 +8M0 O2 MO1 SINGLE NONE 2 +8M0 MO2 O7 SINGLE NONE 3 +8M0 MO2 O24 SINGLE NONE 4 +8M0 O3 MO1 SINGLE NONE 5 +8M0 O3 MO3 SINGLE NONE 6 +8M0 MO3 O27 SINGLE NONE 7 +8M0 MO3 O10 SINGLE NONE 8 +8M0 O4 MO3 SINGLE NONE 9 +8M0 MO4 O4 SINGLE NONE 10 +8M0 MO4 O12 SINGLE NONE 11 +8M0 O5 MO1 SINGLE BEGINWEDGE 12 +8M0 MO5 O15 SINGLE NONE 13 +8M0 MO5 O13 SINGLE NONE 14 +8M0 MO5 O14 SINGLE NONE 15 +8M0 O6 MO2 SINGLE NONE 16 +8M0 MO6 O18 SINGLE NONE 17 +8M0 MO6 O19 SINGLE NONE 18 +8M0 MO6 O26 SINGLE NONE 19 +8M0 O7 MO4 SINGLE NONE 20 +8M0 MO7 O16 SINGLE NONE 21 +8M0 MO7 O14 SINGLE NONE 22 +8M0 MO7 O17 SINGLE NONE 23 +8M0 MO7 O21 SINGLE NONE 24 +8M0 O11 MO7 SINGLE BEGINWEDGE 25 +8M0 O8 MO2 SINGLE NONE 26 +8M0 MO8 O5 SINGLE NONE 27 +8M0 MO8 O20 SINGLE NONE 28 +8M0 O9 MO3 SINGLE NONE 29 +8M0 O11 MO4 SINGLE NONE 30 +8M0 O16 MO8 SINGLE NONE 31 +8M0 O17 MO6 SINGLE NONE 32 +8M0 O20 MO6 SINGLE NONE 33 +8M0 O22 MO8 SINGLE NONE 34 +8M0 O23 MO7 SINGLE NONE 35 +8M0 O24 MO1 SINGLE NONE 36 +8M0 O25 MO2 SINGLE NONE 37 +8M0 O25 MO8 SINGLE NONE 38 +8M0 O26 MO3 SINGLE NONE 39 +8M0 O28 MO5 SINGLE NONE 40 +8M0 MO5 O25 SINGLE NONE 41 +8M0 MO4 O26 SINGLE NONE 42 +8M0 MO1 O4 SINGLE NONE 43 +8M0 MO8 O11 SINGLE NONE 44 +8M0 MO6 O11 SINGLE NONE 45 +8M0 O5 MO2 SINGLE NONE 46 +8M0 O5 MO4 SINGLE NONE 47 +8M0 MO5 O16 SINGLE NONE 48 + +_pdbe_chem_comp_substructure.comp_id 8M0 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'O1[Mo-4]2[O+6]3[Mo-3]14O[Mo-3]15O[Mo-6]367[O+6]2[Mo-3]23O[Mo-3]89O[Mo-4]%10[O+6]8[Mo-6](O2)([O+6]%101)([O@+4]936)[O@+4]457' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/8Mo.12O/q2*-6;2*-4;4*-3;;;;;;;2*+4;4*+6' +_pdbe_chem_comp_substructure.substructure_inchikeys FBBLCNVLZXCBOC-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +8M0 MO1 S1 1 +8M0 MO2 S1 1 +8M0 O3 S1 1 +8M0 MO3 S1 1 +8M0 O4 S1 1 +8M0 MO4 S1 1 +8M0 O5 S1 1 +8M0 MO5 S1 1 +8M0 MO6 S1 1 +8M0 O7 S1 1 +8M0 MO7 S1 1 +8M0 MO8 S1 1 +8M0 O11 S1 1 +8M0 O14 S1 1 +8M0 O16 S1 1 +8M0 O17 S1 1 +8M0 O20 S1 1 +8M0 O24 S1 1 +8M0 O25 S1 1 +8M0 O26 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id 8M0 +_pdbe_chem_comp_rdkit_properties.exactmw 1231.105 +_pdbe_chem_comp_rdkit_properties.amw 1215.492 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 28 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 14 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 36 +_pdbe_chem_comp_rdkit_properties.NumAtoms 36 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 36 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 13 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 13 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 13 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 13 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 13 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 13 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 6 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 193.726 +_pdbe_chem_comp_rdkit_properties.tpsa 409.860 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -11.303 +_pdbe_chem_comp_rdkit_properties.CrippenMR 18.512 +_pdbe_chem_comp_rdkit_properties.chi0v 30.753 +_pdbe_chem_comp_rdkit_properties.chi1v 47.329 +_pdbe_chem_comp_rdkit_properties.chi2v 291.667 +_pdbe_chem_comp_rdkit_properties.chi3v 291.667 +_pdbe_chem_comp_rdkit_properties.chi4v 656.918 +_pdbe_chem_comp_rdkit_properties.chi0n 14.697 +_pdbe_chem_comp_rdkit_properties.chi1n 8.000 +_pdbe_chem_comp_rdkit_properties.chi2n 8.333 +_pdbe_chem_comp_rdkit_properties.chi3n 8.333 +_pdbe_chem_comp_rdkit_properties.chi4n 10.295 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.386 +_pdbe_chem_comp_rdkit_properties.kappa1 22.829 +_pdbe_chem_comp_rdkit_properties.kappa2 2.435 +_pdbe_chem_comp_rdkit_properties.kappa3 0.579 +_pdbe_chem_comp_rdkit_properties.Phi 1.544 + +_pdbe_chem_comp_external_mappings.comp_id 8M0 +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id 8M0 loop_ _chem_comp_angle.comp_id @@ -121,355 +384,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8M0 O1 MO1 O2 90.000 3.00 -8M0 O1 MO1 O2 180.000 3.00 -8M0 O1 MO1 O3 90.000 3.00 -8M0 O1 MO1 O3 180.000 3.00 -8M0 O1 MO1 O5 90.000 3.00 -8M0 O1 MO1 O5 180.000 3.00 -8M0 O1 MO1 O24 90.000 3.00 -8M0 O1 MO1 O24 180.000 3.00 -8M0 O1 MO1 O4 90.000 3.00 -8M0 O1 MO1 O4 180.000 3.00 -8M0 O2 MO1 O3 90.000 3.00 -8M0 O2 MO1 O3 180.000 3.00 -8M0 O2 MO1 O5 90.000 3.00 -8M0 O2 MO1 O5 180.000 3.00 -8M0 O2 MO1 O24 90.000 3.00 -8M0 O2 MO1 O24 180.000 3.00 -8M0 O2 MO1 O4 90.000 3.00 -8M0 O2 MO1 O4 180.000 3.00 -8M0 O3 MO1 O5 90.000 3.00 -8M0 O3 MO1 O5 180.000 3.00 -8M0 O3 MO1 O24 90.000 3.00 -8M0 O3 MO1 O24 180.000 3.00 -8M0 O3 MO1 O4 90.000 3.00 -8M0 O3 MO1 O4 180.000 3.00 -8M0 O5 MO1 O24 90.000 3.00 -8M0 O5 MO1 O24 180.000 3.00 -8M0 O5 MO1 O4 90.000 3.00 -8M0 O5 MO1 O4 180.000 3.00 -8M0 O24 MO1 O4 90.000 3.00 -8M0 O24 MO1 O4 180.000 3.00 -8M0 O7 MO2 O24 90.000 3.00 -8M0 O7 MO2 O24 180.000 3.00 -8M0 O7 MO2 O6 90.000 3.00 -8M0 O7 MO2 O6 180.000 3.00 -8M0 O7 MO2 O8 90.000 3.00 -8M0 O7 MO2 O8 180.000 3.00 -8M0 O7 MO2 O25 90.000 3.00 -8M0 O7 MO2 O25 180.000 3.00 -8M0 O7 MO2 O5 90.000 3.00 -8M0 O7 MO2 O5 180.000 3.00 -8M0 O24 MO2 O6 90.000 3.00 -8M0 O24 MO2 O6 180.000 3.00 -8M0 O24 MO2 O8 90.000 3.00 -8M0 O24 MO2 O8 180.000 3.00 -8M0 O24 MO2 O25 90.000 3.00 -8M0 O24 MO2 O25 180.000 3.00 -8M0 O24 MO2 O5 90.000 3.00 -8M0 O24 MO2 O5 180.000 3.00 -8M0 O6 MO2 O8 90.000 3.00 -8M0 O6 MO2 O8 180.000 3.00 -8M0 O6 MO2 O25 90.000 3.00 -8M0 O6 MO2 O25 180.000 3.00 -8M0 O6 MO2 O5 90.000 3.00 -8M0 O6 MO2 O5 180.000 3.00 -8M0 O8 MO2 O25 90.000 3.00 -8M0 O8 MO2 O25 180.000 3.00 -8M0 O8 MO2 O5 90.000 3.00 -8M0 O8 MO2 O5 180.000 3.00 -8M0 O25 MO2 O5 90.000 3.00 -8M0 O25 MO2 O5 180.000 3.00 -8M0 MO1 O3 MO3 112.500 3.00 -8M0 O3 MO3 O27 90.000 3.00 -8M0 O3 MO3 O27 180.000 3.00 -8M0 O3 MO3 O10 90.000 3.00 -8M0 O3 MO3 O10 180.000 3.00 -8M0 O3 MO3 O4 90.000 3.00 -8M0 O3 MO3 O4 180.000 3.00 -8M0 O3 MO3 O9 90.000 3.00 -8M0 O3 MO3 O9 180.000 3.00 -8M0 O3 MO3 O26 90.000 3.00 -8M0 O3 MO3 O26 180.000 3.00 -8M0 O27 MO3 O10 90.000 3.00 -8M0 O27 MO3 O10 180.000 3.00 -8M0 O27 MO3 O4 90.000 3.00 -8M0 O27 MO3 O4 180.000 3.00 -8M0 O27 MO3 O9 90.000 3.00 -8M0 O27 MO3 O9 180.000 3.00 -8M0 O27 MO3 O26 90.000 3.00 -8M0 O27 MO3 O26 180.000 3.00 -8M0 O10 MO3 O4 90.000 3.00 -8M0 O10 MO3 O4 180.000 3.00 -8M0 O10 MO3 O9 90.000 3.00 -8M0 O10 MO3 O9 180.000 3.00 -8M0 O10 MO3 O26 90.000 3.00 -8M0 O10 MO3 O26 180.000 3.00 -8M0 O4 MO3 O9 90.000 3.00 -8M0 O4 MO3 O9 180.000 3.00 -8M0 O4 MO3 O26 90.000 3.00 -8M0 O4 MO3 O26 180.000 3.00 -8M0 O9 MO3 O26 90.000 3.00 -8M0 O9 MO3 O26 180.000 3.00 -8M0 MO3 O4 MO4 82.500 2.55 -8M0 MO3 O4 MO1 82.500 2.55 -8M0 MO4 O MO1 105.000 2.55 -8M0 O4 MO4 O12 90.000 3.00 -8M0 O4 MO4 O12 180.000 3.00 -8M0 O4 MO4 O7 90.000 3.00 -8M0 O4 MO4 O7 180.000 3.00 -8M0 O4 MO4 O11 90.000 3.00 -8M0 O4 MO4 O11 180.000 3.00 -8M0 O4 MO4 O26 90.000 3.00 -8M0 O4 MO4 O26 180.000 3.00 -8M0 O4 MO4 O5 90.000 3.00 -8M0 O4 MO4 O5 180.000 3.00 -8M0 O12 MO4 O7 90.000 3.00 -8M0 O12 MO4 O7 180.000 3.00 -8M0 O12 MO4 O11 90.000 3.00 -8M0 O12 MO4 O11 180.000 3.00 -8M0 O12 MO4 O26 90.000 3.00 -8M0 O12 MO4 O26 180.000 3.00 -8M0 O12 MO4 O5 90.000 3.00 -8M0 O12 MO4 O5 180.000 3.00 -8M0 O7 MO4 O11 90.000 3.00 -8M0 O7 MO4 O11 180.000 3.00 -8M0 O7 MO4 O26 90.000 3.00 -8M0 O7 MO4 O26 180.000 3.00 -8M0 O7 MO4 O5 90.000 3.00 -8M0 O7 MO4 O5 180.000 3.00 -8M0 O11 MO4 O26 90.000 3.00 -8M0 O11 MO4 O26 180.000 3.00 -8M0 O11 MO4 O5 90.000 3.00 -8M0 O11 MO4 O5 180.000 3.00 -8M0 O26 MO4 O5 90.000 3.00 -8M0 O26 MO4 O5 180.000 3.00 -8M0 MO1 O5 MO8 94.902 3.00 -8M0 MO1 O5 MO2 82.500 3.00 -8M0 MO1 O5 MO4 105.000 3.00 -8M0 MO8 O5 MO2 82.500 3.00 -8M0 MO8 O5 MO4 105.000 3.00 -8M0 MO2 O5 MO4 82.500 3.00 -8M0 O15 MO5 O13 90.000 3.00 -8M0 O15 MO5 O13 180.000 3.00 -8M0 O15 MO5 O14 90.000 3.00 -8M0 O15 MO5 O14 180.000 3.00 -8M0 O15 MO5 O28 90.000 3.00 -8M0 O15 MO5 O28 180.000 3.00 -8M0 O15 MO5 O25 90.000 3.00 -8M0 O15 MO5 O25 180.000 3.00 -8M0 O15 MO5 O16 90.000 3.00 -8M0 O15 MO5 O16 180.000 3.00 -8M0 O13 MO5 O14 90.000 3.00 -8M0 O13 MO5 O14 180.000 3.00 -8M0 O13 MO5 O28 90.000 3.00 -8M0 O13 MO5 O28 180.000 3.00 -8M0 O13 MO5 O25 90.000 3.00 -8M0 O13 MO5 O25 180.000 3.00 -8M0 O13 MO5 O16 90.000 3.00 -8M0 O13 MO5 O16 180.000 3.00 -8M0 O14 MO5 O28 90.000 3.00 -8M0 O14 MO5 O28 180.000 3.00 -8M0 O14 MO5 O25 90.000 3.00 -8M0 O14 MO5 O25 180.000 3.00 -8M0 O14 MO5 O16 90.000 3.00 -8M0 O14 MO5 O16 180.000 3.00 -8M0 O28 MO5 O25 90.000 3.00 -8M0 O28 MO5 O25 180.000 3.00 -8M0 O28 MO5 O16 90.000 3.00 -8M0 O28 MO5 O16 180.000 3.00 -8M0 O25 MO5 O16 90.000 3.00 -8M0 O25 MO5 O16 180.000 3.00 -8M0 O18 MO6 O19 90.000 3.00 -8M0 O18 MO6 O19 180.000 3.00 -8M0 O18 MO6 O26 90.000 3.00 -8M0 O18 MO6 O26 180.000 3.00 -8M0 O18 MO6 O17 90.000 3.00 -8M0 O18 MO6 O17 180.000 3.00 -8M0 O18 MO6 O20 90.000 3.00 -8M0 O18 MO6 O20 180.000 3.00 -8M0 O18 MO6 O11 90.000 3.00 -8M0 O18 MO6 O11 180.000 3.00 -8M0 O19 MO6 O26 90.000 3.00 -8M0 O19 MO6 O26 180.000 3.00 -8M0 O19 MO6 O17 90.000 3.00 -8M0 O19 MO6 O17 180.000 3.00 -8M0 O19 MO6 O20 90.000 3.00 -8M0 O19 MO6 O20 180.000 3.00 -8M0 O19 MO6 O11 90.000 3.00 -8M0 O19 MO6 O11 180.000 3.00 -8M0 O26 MO6 O17 90.000 3.00 -8M0 O26 MO6 O17 180.000 3.00 -8M0 O26 MO6 O20 90.000 3.00 -8M0 O26 MO6 O20 180.000 3.00 -8M0 O26 MO6 O11 90.000 3.00 -8M0 O26 MO6 O11 180.000 3.00 -8M0 O17 MO6 O20 90.000 3.00 -8M0 O17 MO6 O20 180.000 3.00 -8M0 O17 MO6 O11 90.000 3.00 -8M0 O17 MO6 O11 180.000 3.00 -8M0 O20 MO6 O11 90.000 3.00 -8M0 O20 MO6 O11 180.000 3.00 -8M0 MO2 O7 MO4 112.500 3.00 -8M0 O16 MO7 O14 90.000 3.00 -8M0 O16 MO7 O14 180.000 3.00 -8M0 O16 MO7 O17 90.000 3.00 -8M0 O16 MO7 O17 180.000 3.00 -8M0 O16 MO7 O21 90.000 3.00 -8M0 O16 MO7 O21 180.000 3.00 -8M0 O16 MO7 O11 90.000 3.00 -8M0 O16 MO7 O11 180.000 3.00 -8M0 O16 MO7 O23 90.000 3.00 -8M0 O16 MO7 O23 180.000 3.00 -8M0 O14 MO7 O17 90.000 3.00 -8M0 O14 MO7 O17 180.000 3.00 -8M0 O14 MO7 O21 90.000 3.00 -8M0 O14 MO7 O21 180.000 3.00 -8M0 O14 MO7 O11 90.000 3.00 -8M0 O14 MO7 O11 180.000 3.00 -8M0 O14 MO7 O23 90.000 3.00 -8M0 O14 MO7 O23 180.000 3.00 -8M0 O17 MO7 O21 90.000 3.00 -8M0 O17 MO7 O21 180.000 3.00 -8M0 O17 MO7 O11 90.000 3.00 -8M0 O17 MO7 O11 180.000 3.00 -8M0 O17 MO7 O23 90.000 3.00 -8M0 O17 MO7 O23 180.000 3.00 -8M0 O21 MO7 O11 90.000 3.00 -8M0 O21 MO7 O11 180.000 3.00 -8M0 O21 MO7 O23 90.000 3.00 -8M0 O21 MO7 O23 180.000 3.00 -8M0 O11 MO7 O23 90.000 3.00 -8M0 O11 MO7 O23 180.000 3.00 -8M0 O5 MO8 O20 90.000 3.00 -8M0 O5 MO8 O20 180.000 3.00 -8M0 O5 MO8 O16 90.000 3.00 -8M0 O5 MO8 O16 180.000 3.00 -8M0 O5 MO8 O22 90.000 3.00 -8M0 O5 MO8 O22 180.000 3.00 -8M0 O5 MO8 O25 90.000 3.00 -8M0 O5 MO8 O25 180.000 3.00 -8M0 O5 MO8 O11 90.000 3.00 -8M0 O5 MO8 O11 180.000 3.00 -8M0 O20 MO8 O16 90.000 3.00 -8M0 O20 MO8 O16 180.000 3.00 -8M0 O20 MO8 O22 90.000 3.00 -8M0 O20 MO8 O22 180.000 3.00 -8M0 O20 MO8 O25 90.000 3.00 -8M0 O20 MO8 O25 180.000 3.00 -8M0 O20 MO8 O11 90.000 3.00 -8M0 O20 MO8 O11 180.000 3.00 -8M0 O16 MO8 O22 90.000 3.00 -8M0 O16 MO8 O22 180.000 3.00 -8M0 O16 MO8 O25 90.000 3.00 -8M0 O16 MO8 O25 180.000 3.00 -8M0 O16 MO8 O11 90.000 3.00 -8M0 O16 MO8 O11 180.000 3.00 -8M0 O22 MO8 O25 90.000 3.00 -8M0 O22 MO8 O25 180.000 3.00 -8M0 O22 MO8 O11 90.000 3.00 -8M0 O22 MO8 O11 180.000 3.00 -8M0 O25 MO8 O11 90.000 3.00 -8M0 O25 MO8 O11 180.000 3.00 -8M0 MO7 O11 MO4 94.902 3.00 -8M0 MO7 O11 MO8 105.000 3.00 -8M0 MO7 O11 MO6 82.500 3.00 -8M0 MO4 O11 MO8 105.000 3.00 -8M0 MO4 O11 MO6 82.500 3.00 -8M0 MO8 O11 MO6 82.500 3.00 -8M0 MO5 O14 MO7 112.500 3.00 -8M0 MO7 O16 MO8 105.000 2.55 -8M0 MO7 O16 MO5 82.500 2.55 -8M0 MO8 O16 MO5 82.500 2.55 -8M0 MO7 O17 MO6 112.500 3.00 -8M0 MO8 O20 MO6 112.500 3.00 -8M0 MO2 O24 MO1 112.500 3.00 -8M0 MO2 O25 MO8 112.500 2.55 -8M0 MO2 O25 MO5 111.207 2.55 -8M0 MO8 O25 MO5 112.500 2.55 -8M0 MO6 O26 MO3 111.207 2.55 -8M0 MO6 O26 MO4 112.500 2.55 -8M0 MO3 O26 MO4 112.500 2.55 +8M0 O2 MO1 O24 89.158 10.982 +8M0 O2 MO1 O4 159.844 8.647 +8M0 O2 MO1 O5 89.158 10.982 +8M0 O2 MO1 O1 89.158 10.982 +8M0 O2 MO1 O3 89.158 10.982 +8M0 O24 MO1 O4 89.158 10.982 +8M0 O24 MO1 O5 89.158 10.982 +8M0 O24 MO1 O1 89.158 10.982 +8M0 O24 MO1 O3 159.844 8.647 +8M0 O4 MO1 O5 89.158 10.982 +8M0 O4 MO1 O1 89.158 10.982 +8M0 O4 MO1 O3 89.158 10.982 +8M0 O5 MO1 O1 159.844 8.647 +8M0 O5 MO1 O3 89.158 10.982 +8M0 O1 MO1 O3 89.158 10.982 +8M0 O6 MO2 O25 89.15 11.013 +8M0 O6 MO2 O7 159.744 8.558 +8M0 O6 MO2 O8 89.15 11.013 +8M0 O6 MO2 O24 89.15 11.013 +8M0 O6 MO2 O5 89.15 11.013 +8M0 O25 MO2 O7 89.15 11.013 +8M0 O25 MO2 O8 89.15 11.013 +8M0 O25 MO2 O24 159.744 8.558 +8M0 O25 MO2 O5 89.15 11.013 +8M0 O7 MO2 O8 89.15 11.013 +8M0 O7 MO2 O24 89.15 11.013 +8M0 O7 MO2 O5 89.15 11.013 +8M0 O8 MO2 O24 89.15 11.013 +8M0 O8 MO2 O5 159.744 8.558 +8M0 O24 MO2 O5 89.15 11.013 +8M0 O4 MO3 O9 159.787 8.584 +8M0 O4 MO3 O26 89.159 10.997 +8M0 O4 MO3 O3 89.159 10.997 +8M0 O4 MO3 O10 89.159 10.997 +8M0 O4 MO3 O27 89.159 10.997 +8M0 O9 MO3 O26 89.159 10.997 +8M0 O9 MO3 O3 89.159 10.997 +8M0 O9 MO3 O10 89.159 10.997 +8M0 O9 MO3 O27 89.159 10.997 +8M0 O26 MO3 O3 89.159 10.997 +8M0 O26 MO3 O10 159.729 8.443 +8M0 O26 MO3 O27 89.159 10.997 +8M0 O3 MO3 O10 89.159 10.997 +8M0 O3 MO3 O27 159.729 8.443 +8M0 O10 MO3 O27 89.159 10.997 +8M0 O4 MO4 O5 89.149 11.036 +8M0 O4 MO4 O7 89.149 11.036 +8M0 O4 MO4 O12 89.149 11.036 +8M0 O4 MO4 O11 159.687 8.549 +8M0 O4 MO4 O26 89.149 11.036 +8M0 O5 MO4 O7 89.149 11.036 +8M0 O5 MO4 O12 159.632 8.412 +8M0 O5 MO4 O11 89.149 11.036 +8M0 O5 MO4 O26 89.149 11.036 +8M0 O7 MO4 O12 89.149 11.036 +8M0 O7 MO4 O11 89.149 11.036 +8M0 O7 MO4 O26 159.632 8.412 +8M0 O12 MO4 O11 89.149 11.036 +8M0 O12 MO4 O26 89.149 11.036 +8M0 O11 MO4 O26 89.149 11.036 +8M0 O13 MO5 O14 89.162 11.006 +8M0 O13 MO5 O28 89.162 11.006 +8M0 O13 MO5 O16 159.838 8.753 +8M0 O13 MO5 O15 89.162 11.006 +8M0 O13 MO5 O25 89.162 11.006 +8M0 O14 MO5 O28 89.162 11.006 +8M0 O14 MO5 O16 89.162 11.006 +8M0 O14 MO5 O15 159.838 8.753 +8M0 O14 MO5 O25 89.162 11.006 +8M0 O28 MO5 O16 89.162 11.006 +8M0 O28 MO5 O15 89.162 11.006 +8M0 O28 MO5 O25 159.838 8.753 +8M0 O16 MO5 O15 89.162 11.006 +8M0 O16 MO5 O25 89.162 11.006 +8M0 O15 MO5 O25 89.162 11.006 +8M0 O17 MO6 O18 89.161 10.975 +8M0 O17 MO6 O20 89.161 10.975 +8M0 O17 MO6 O11 89.161 10.975 +8M0 O17 MO6 O19 89.161 10.975 +8M0 O17 MO6 O26 159.795 8.488 +8M0 O18 MO6 O20 89.161 10.975 +8M0 O18 MO6 O11 159.795 8.488 +8M0 O18 MO6 O19 89.161 10.975 +8M0 O18 MO6 O26 89.161 10.975 +8M0 O20 MO6 O11 89.161 10.975 +8M0 O20 MO6 O19 159.795 8.488 +8M0 O20 MO6 O26 89.161 10.975 +8M0 O11 MO6 O19 89.161 10.975 +8M0 O11 MO6 O26 89.161 10.975 +8M0 O19 MO6 O26 89.161 10.975 +8M0 O14 MO7 O21 89.157 10.997 +8M0 O14 MO7 O16 89.157 10.997 +8M0 O14 MO7 O17 159.815 8.649 +8M0 O14 MO7 O23 89.157 10.997 +8M0 O14 MO7 O11 89.157 10.997 +8M0 O21 MO7 O16 159.752 8.497 +8M0 O21 MO7 O17 89.157 10.997 +8M0 O21 MO7 O23 89.157 10.997 +8M0 O21 MO7 O11 89.157 10.997 +8M0 O16 MO7 O17 89.157 10.997 +8M0 O16 MO7 O23 89.157 10.997 +8M0 O16 MO7 O11 89.157 10.997 +8M0 O17 MO7 O23 89.157 10.997 +8M0 O17 MO7 O11 89.157 10.997 +8M0 O23 MO7 O11 159.752 8.497 +8M0 O16 MO8 O5 159.831 8.588 +8M0 O16 MO8 O25 89.156 10.979 +8M0 O16 MO8 O11 89.156 10.979 +8M0 O16 MO8 O20 89.156 10.979 +8M0 O16 MO8 O22 89.156 10.979 +8M0 O5 MO8 O25 89.156 10.979 +8M0 O5 MO8 O11 89.156 10.979 +8M0 O5 MO8 O20 89.156 10.979 +8M0 O5 MO8 O22 89.156 10.979 +8M0 O25 MO8 O11 89.156 10.979 +8M0 O25 MO8 O20 159.771 8.444 +8M0 O25 MO8 O22 89.156 10.979 +8M0 O11 MO8 O20 89.156 10.979 +8M0 O11 MO8 O22 159.771 8.444 +8M0 O20 MO8 O22 89.156 10.979 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -8M0 other_tor_1 O1 MO1 O24 MO2 90.000 10.00 1 -8M0 other_tor_2 O7 MO2 O24 MO1 0.000 10.00 1 -8M0 other_tor_3 O24 MO2 O7 MO4 0.000 10.00 1 -8M0 other_tor_4 O4 MO4 O7 MO2 0.000 10.00 1 -8M0 other_tor_5 O12 MO4 O4 MO3 180.000 10.00 1 -8M0 other_tor_6 O1 MO1 O5 MO8 180.000 10.00 1 -8M0 other_tor_7 O7 MO2 O5 MO1 180.000 10.00 1 -8M0 other_tor_8 O7 MO2 O24 MO1 0.000 10.00 1 -8M0 other_tor_9 O1 MO1 O3 MO3 90.000 10.00 1 -8M0 other_tor_10 O27 MO3 O3 MO1 90.000 10.00 1 -8M0 other_tor_11 O3 MO3 O26 MO6 180.000 10.00 1 -8M0 other_tor_12 O4 MO4 O26 MO6 180.000 10.00 1 -8M0 other_tor_13 O4 MO4 O5 MO1 180.000 10.00 1 -8M0 other_tor_14 O1 MO1 O3 MO3 90.000 10.00 1 -8M0 other_tor_15 O27 MO3 O3 MO1 90.000 10.00 1 -8M0 other_tor_16 O3 MO3 O4 MO4 180.000 10.00 1 -8M0 other_tor_17 O1 MO1 O5 MO8 180.000 10.00 1 -8M0 other_tor_18 O4 MO4 O5 MO1 180.000 10.00 1 -8M0 other_tor_19 O12 MO4 O4 MO3 180.000 10.00 1 -8M0 other_tor_20 O24 MO2 O7 MO4 0.000 10.00 1 -8M0 other_tor_21 O4 MO4 O7 MO2 0.000 10.00 1 -8M0 other_tor_22 O4 MO4 O11 MO7 180.000 10.00 1 -8M0 other_tor_23 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_24 O5 MO8 O25 MO2 180.000 10.00 1 -8M0 other_tor_25 O24 MO2 O7 MO4 0.000 10.00 1 -8M0 other_tor_26 O4 MO4 O7 MO2 0.000 10.00 1 -8M0 other_tor_27 O4 MO4 O5 MO1 180.000 10.00 1 -8M0 other_tor_28 O7 MO2 O25 MO8 180.000 10.00 1 -8M0 other_tor_29 O5 MO8 O25 MO2 180.000 10.00 1 -8M0 other_tor_30 O20 MO8 O5 MO1 180.000 10.00 1 -8M0 other_tor_31 O3 MO3 O4 MO4 180.000 10.00 1 -8M0 other_tor_32 O12 MO4 O4 MO3 180.000 10.00 1 -8M0 other_tor_33 O4 MO4 O26 MO6 180.000 10.00 1 -8M0 other_tor_34 O4 MO4 O26 MO6 180.000 10.00 1 -8M0 other_tor_35 O18 MO6 O26 MO3 180.000 10.00 1 -8M0 other_tor_36 O18 MO6 O20 MO8 90.000 10.00 1 -8M0 other_tor_37 O5 MO8 O20 MO6 0.000 10.00 1 -8M0 other_tor_38 O20 MO8 O5 MO1 180.000 10.00 1 -8M0 other_tor_39 O4 MO4 O11 MO7 180.000 10.00 1 -8M0 other_tor_40 O18 MO6 O11 MO7 180.000 10.00 1 -8M0 other_tor_41 O18 MO6 O26 MO3 180.000 10.00 1 -8M0 other_tor_42 O4 MO4 O11 MO7 180.000 10.00 1 -8M0 other_tor_43 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_44 O20 MO8 O5 MO1 180.000 10.00 1 -8M0 other_tor_45 O15 MO5 O14 MO7 90.000 10.00 1 -8M0 other_tor_46 O16 MO7 O14 MO5 0.000 10.00 1 -8M0 other_tor_47 O16 MO7 O11 MO4 180.000 10.00 1 -8M0 other_tor_48 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_49 O5 MO8 O25 MO2 180.000 10.00 1 -8M0 other_tor_50 O15 MO5 O14 MO7 90.000 10.00 1 -8M0 other_tor_51 O16 MO7 O14 MO5 0.000 10.00 1 -8M0 other_tor_52 O14 MO7 O16 MO8 180.000 10.00 1 -8M0 other_tor_53 O15 MO5 O25 MO2 180.000 10.00 1 -8M0 other_tor_54 O5 MO8 O25 MO2 180.000 10.00 1 -8M0 other_tor_55 O5 MO8 O16 MO7 180.000 10.00 1 -8M0 other_tor_56 O18 MO6 O17 MO7 90.000 10.00 1 -8M0 other_tor_57 O16 MO7 O17 MO6 0.000 10.00 1 -8M0 other_tor_58 O14 MO7 O16 MO8 180.000 10.00 1 -8M0 other_tor_59 O5 MO8 O16 MO7 180.000 10.00 1 -8M0 other_tor_60 O5 MO8 O20 MO6 0.000 10.00 1 -8M0 other_tor_61 O18 MO6 O17 MO7 90.000 10.00 1 -8M0 other_tor_62 O16 MO7 O17 MO6 0.000 10.00 1 -8M0 other_tor_63 O16 MO7 O11 MO4 180.000 10.00 1 -8M0 other_tor_64 O18 MO6 O20 MO8 90.000 10.00 1 -8M0 other_tor_65 O5 MO8 O20 MO6 0.000 10.00 1 -8M0 other_tor_66 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_67 O14 MO7 O16 MO8 180.000 10.00 1 -8M0 other_tor_68 O5 MO8 O16 MO7 180.000 10.00 1 -8M0 other_tor_69 O5 MO8 O11 MO7 180.000 10.00 1 -8M0 other_tor_70 O1 MO1 O4 MO3 180.000 10.00 1 -8M0 other_tor_71 O15 MO5 O16 MO7 180.000 10.00 1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +8M0 servalcat 0.4.62 'optimization tool' diff --git a/8/8P8.cif b/8/8P8.cif new file mode 100644 index 0000000000..a048fc62c8 --- /dev/null +++ b/8/8P8.cif @@ -0,0 +1,362 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8P8 8P8 8p8 NON-POLYMER 1 1 '.' + +data_comp_8P8 +_chem_comp.id 8P8 +_chem_comp.name "C Fe7 S8 V" +_chem_comp.type NON-POLYMER +_chem_comp.formula "C Fe7 S8 V" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -4 +_chem_comp.pdbx_initial_date 2017-02-17 +_chem_comp.pdbx_modified_date 2017-07-21 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 710.387 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 8P8 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 5N6Y +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +8P8 S4A S1 S S -1 1 N N N N N N 104.575 58.252 4.559 S4A 8P8 1 +8P8 FE1 FE1 FE FE 0 0 N N N N N N 104.490 59.158 2.421 FE1 8P8 2 +8P8 FE3 FE2 FE FE 0 0 N N N N N N 104.266 60.500 4.710 FE3 8P8 3 +8P8 S5A S2 S S 0 1 N N N N N N 104.841 61.581 6.579 S5A 8P8 4 +8P8 S2A S3 S S -1 1 N N N N N N 104.954 61.339 2.725 S2A 8P8 5 +8P8 FE4 FE3 FE FE 0 0 N N N N N N 102.407 58.825 3.900 FE4 8P8 6 +8P8 C1 C1 C C 2 1 N N N N N N 102.241 60.719 4.568 C1 8P8 7 +8P8 FE5 FE4 FE FE 0 0 N N N N N N 100.632 60.026 5.636 FE5 8P8 8 +8P8 S4B S4 S S -1 1 N N N N N N 101.305 60.520 7.745 S4B 8P8 9 +8P8 S1A S5 S S -1 1 N N N N N N 102.319 59.213 1.646 S1A 8P8 10 +8P8 FE2 FE5 FE FE 0 0 N N N N N N 102.682 61.149 2.713 FE2 8P8 11 +8P8 FE6 FE6 FE FE 0 0 N N N N N N 101.021 62.270 4.379 FE6 8P8 12 +8P8 FE7 FE7 FE FE 0 0 N N N N N N 102.587 61.651 6.320 FE7 8P8 13 +8P8 S2B S6 S S 0 1 N N N N N N 101.417 62.917 2.342 S2B 8P8 14 +8P8 S3B S7 S S -1 1 N N N N N N 101.652 63.659 5.984 S3B 8P8 15 +8P8 S1B S8 S S -1 1 N N N N N N 99.015 61.488 5.002 S1B 8P8 16 +8P8 V1 V1 V V 0 1 N N N N N N 100.018 62.299 6.965 V1 8P8 17 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +8P8 S4A FE1 SING N N 1 2.28 0.04 2.28 0.04 +8P8 S4A FE3 SING N N 2 2.25 0.01 2.25 0.01 +8P8 S4A FE4 SING N N 3 2.33 0.06 2.33 0.06 +8P8 FE1 S2A SING N N 4 2.27 0.04 2.27 0.04 +8P8 FE1 S1A SING N N 5 2.28 0.04 2.28 0.04 +8P8 FE3 S5A SING N N 6 2.25 0.01 2.25 0.01 +8P8 FE3 S2A SING N N 7 2.25 0.01 2.25 0.01 +8P8 FE3 C1 SING N N 8 2.04 0.06 2.04 0.06 +8P8 S5A FE7 SING N N 9 2.25 0.01 2.25 0.01 +8P8 S2A FE2 SING N N 10 2.25 0.01 2.25 0.01 +8P8 FE4 C1 SING N N 11 1.88 0.08 1.88 0.08 +8P8 FE4 S1A SING N N 12 2.33 0.06 2.33 0.06 +8P8 C1 FE5 SING N N 13 1.88 0.08 1.88 0.08 +8P8 C1 FE2 SING N N 14 2.04 0.06 2.04 0.06 +8P8 C1 FE6 SING N N 15 2.04 0.06 2.04 0.06 +8P8 C1 FE7 SING N N 16 2.04 0.06 2.04 0.06 +8P8 FE5 S4B SING N N 17 2.33 0.06 2.33 0.06 +8P8 FE5 S1B SING N N 18 2.33 0.06 2.33 0.06 +8P8 S4B FE7 SING N N 19 2.25 0.01 2.25 0.01 +8P8 S4B V1 SING N N 20 2.43 0.09 2.43 0.09 +8P8 S1A FE2 SING N N 21 2.25 0.01 2.25 0.01 +8P8 FE2 S2B SING N N 22 2.25 0.01 2.25 0.01 +8P8 FE6 S2B SING N N 23 2.25 0.01 2.25 0.01 +8P8 FE6 S3B SING N N 24 2.25 0.01 2.25 0.01 +8P8 FE6 S1B SING N N 25 2.25 0.01 2.25 0.01 +8P8 FE7 S3B SING N N 26 2.25 0.01 2.25 0.01 +8P8 S3B V1 SING N N 27 2.43 0.09 2.43 0.09 +8P8 S1B V1 SING N N 28 2.43 0.09 2.43 0.09 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +8P8 InChI InChI 1.03 InChI=1S/C.7Fe.8S.V/q+2;;;;;;;;;;6*-1; +8P8 InChIKey InChI 1.03 DYVZWQKCGNUCRR-UHFFFAOYSA-N +8P8 SMILES_CANONICAL CACTVS 3.385 S1[Fe@]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe@]7(S[Fe@@]68[S-]35)[S-]%12[Fe@@]19%11 +8P8 SMILES CACTVS 3.385 S1[Fe]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe]7(S[Fe]68[S-]35)[S-]%12[Fe]19%11 +8P8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[Fe]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7[S-]81" +8P8 SMILES "OpenEye OEToolkits" 2.0.6 "[C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[Fe]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7[S-]81" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +8P8 'Create component' 2017-02-17 RCSB +8P8 'Initial release' 2017-07-26 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +8P8 S4A S 0.000 0.000 1 +8P8 FE1 Fe 1.500 0.000 2 +8P8 FE3 Fe 0.394 0.638 3 +8P8 S5A S -0.000 3.000 4 +8P8 S2A S 1.894 0.638 5 +8P8 FE4 Fe 0.000 1.500 6 +8P8 C1 C 0.394 2.138 7 +8P8 FE5 Fe -3.000 1.500 8 +8P8 S4B S -3.000 3.000 9 +8P8 S1A S 1.500 1.500 10 +8P8 FE2 Fe 1.894 2.138 11 +8P8 FE6 Fe -1.500 3.000 12 +8P8 FE7 Fe -1.500 3.000 13 +8P8 S2B S -0.000 3.000 14 +8P8 S3B S -1.500 4.500 15 +8P8 S1B S -3.000 3.000 16 +8P8 V1 V -3.000 4.500 17 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +8P8 S4A FE1 SINGLE NONE 1 +8P8 S4A FE3 SINGLE NONE 2 +8P8 S4A FE4 SINGLE NONE 3 +8P8 FE1 S2A SINGLE NONE 4 +8P8 FE1 S1A SINGLE NONE 5 +8P8 FE3 S5A SINGLE BEGINWEDGE 6 +8P8 FE3 S2A SINGLE NONE 7 +8P8 FE3 C1 SINGLE NONE 8 +8P8 FE7 S5A SINGLE BEGINWEDGE 9 +8P8 S2A FE2 SINGLE NONE 10 +8P8 FE4 C1 SINGLE NONE 11 +8P8 FE4 S1A SINGLE NONE 12 +8P8 C1 FE5 SINGLE NONE 13 +8P8 C1 FE2 SINGLE NONE 14 +8P8 C1 FE6 SINGLE NONE 15 +8P8 C1 FE7 SINGLE NONE 16 +8P8 FE5 S4B SINGLE NONE 17 +8P8 FE5 S1B SINGLE NONE 18 +8P8 S4B FE7 SINGLE NONE 19 +8P8 S4B V1 SINGLE NONE 20 +8P8 S1A FE2 SINGLE NONE 21 +8P8 FE2 S2B SINGLE BEGINDASH 22 +8P8 FE6 S2B SINGLE BEGINDASH 23 +8P8 FE6 S3B SINGLE NONE 24 +8P8 FE6 S1B SINGLE NONE 25 +8P8 FE7 S3B SINGLE NONE 26 +8P8 S3B V1 SINGLE NONE 27 +8P8 S1B V1 SINGLE NONE 28 + +_pdbe_chem_comp_substructure.comp_id 8P8 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S1[Fe@@]23[S-]4[Fe]5[S-]6[Fe]4[C+2]2478[Fe]2[S-]9[V]%10[S-]2[Fe@@]14[S-]%10[Fe@]97S[Fe@]68[S-]53' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.8S.V/q+2;;;;;;;;;;6*-1;' +_pdbe_chem_comp_substructure.substructure_inchikeys DYVZWQKCGNUCRR-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +8P8 S4A S1 1 +8P8 FE1 S1 1 +8P8 FE3 S1 1 +8P8 S5A S1 1 +8P8 S2A S1 1 +8P8 FE4 S1 1 +8P8 C1 S1 1 +8P8 FE5 S1 1 +8P8 S4B S1 1 +8P8 S1A S1 1 +8P8 FE2 S1 1 +8P8 FE6 S1 1 +8P8 FE7 S1 1 +8P8 S2B S1 1 +8P8 S3B S1 1 +8P8 S1B S1 1 +8P8 V1 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id 8P8 +_pdbe_chem_comp_rdkit_properties.exactmw 709.270 +_pdbe_chem_comp_rdkit_properties.amw 710.404 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 8 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 14 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 14 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 14 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 4 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 129.546 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.343 +_pdbe_chem_comp_rdkit_properties.CrippenMR 62.615 +_pdbe_chem_comp_rdkit_properties.chi0v 22.346 +_pdbe_chem_comp_rdkit_properties.chi1v 45.070 +_pdbe_chem_comp_rdkit_properties.chi2v 390.685 +_pdbe_chem_comp_rdkit_properties.chi3v 390.685 +_pdbe_chem_comp_rdkit_properties.chi4v 1008.981 +_pdbe_chem_comp_rdkit_properties.chi0n 6.688 +_pdbe_chem_comp_rdkit_properties.chi1n 4.351 +_pdbe_chem_comp_rdkit_properties.chi2n 4.418 +_pdbe_chem_comp_rdkit_properties.chi3n 4.418 +_pdbe_chem_comp_rdkit_properties.chi4n 4.026 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.021 +_pdbe_chem_comp_rdkit_properties.kappa1 10.379 +_pdbe_chem_comp_rdkit_properties.kappa2 1.834 +_pdbe_chem_comp_rdkit_properties.kappa3 0.291 +_pdbe_chem_comp_rdkit_properties.Phi 1.120 + +_pdbe_chem_comp_external_mappings.comp_id 8P8 +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id 8P8 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +8P8 S4A -1.805 -1.564 -1.145 ETKDGv3 1 +8P8 FE1 -3.456 -0.949 -0.094 ETKDGv3 2 +8P8 FE3 -0.924 0.834 -1.851 ETKDGv3 3 +8P8 S5A 1.041 -0.226 -2.584 ETKDGv3 4 +8P8 S2A -2.418 0.937 -0.414 ETKDGv3 5 +8P8 FE4 -0.964 -1.733 0.491 ETKDGv3 6 +8P8 C1 -0.062 0.668 0.023 ETKDGv3 7 +8P8 FE5 1.409 -1.313 0.726 ETKDGv3 8 +8P8 S4B 2.393 -0.901 -0.722 ETKDGv3 9 +8P8 S1A -2.179 -0.898 1.515 ETKDGv3 10 +8P8 FE2 -1.246 -0.401 1.341 ETKDGv3 11 +8P8 FE6 0.176 2.505 0.945 ETKDGv3 12 +8P8 FE7 1.748 -0.267 -0.343 ETKDGv3 13 +8P8 S2B -1.162 1.562 2.631 ETKDGv3 14 +8P8 S3B 2.096 1.642 0.036 ETKDGv3 15 +8P8 S1B 2.019 -0.241 1.936 ETKDGv3 16 +8P8 V1 3.335 0.347 0.109 ETKDGv3 17 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8P8 S4A FE1 S2A 109.495 7.609 +8P8 S4A FE1 S1A 109.495 7.609 +8P8 S2A FE1 S1A 109.495 7.609 +8P8 C1 FE2 S2B 109.471 5.0 +8P8 C1 FE2 S2A 109.471 5.0 +8P8 C1 FE2 S1A 109.471 5.0 +8P8 S2B FE2 S2A 109.471 5.0 +8P8 S2B FE2 S1A 109.471 5.0 +8P8 S2A FE2 S1A 109.471 5.0 +8P8 C1 FE3 S5A 109.471 5.0 +8P8 C1 FE3 S4A 109.471 5.0 +8P8 C1 FE3 S2A 109.471 5.0 +8P8 S5A FE3 S4A 109.471 5.0 +8P8 S5A FE3 S2A 109.471 5.0 +8P8 S4A FE3 S2A 109.471 5.0 +8P8 C1 FE4 S4A 109.471 5.0 +8P8 C1 FE4 S1A 109.471 5.0 +8P8 S4A FE4 S1A 109.471 5.0 +8P8 C1 FE5 S4B 109.471 5.0 +8P8 C1 FE5 S1B 109.471 5.0 +8P8 S4B FE5 S1B 109.471 5.0 +8P8 C1 FE6 S3B 109.471 5.0 +8P8 C1 FE6 S1B 109.471 5.0 +8P8 C1 FE6 S2B 109.471 5.0 +8P8 S3B FE6 S1B 109.471 5.0 +8P8 S3B FE6 S2B 109.471 5.0 +8P8 S1B FE6 S2B 109.471 5.0 +8P8 C1 FE7 S4B 109.471 5.0 +8P8 C1 FE7 S3B 109.471 5.0 +8P8 C1 FE7 S5A 109.471 5.0 +8P8 S4B FE7 S3B 109.471 5.0 +8P8 S4B FE7 S5A 109.471 5.0 +8P8 S3B FE7 S5A 109.471 5.0 +8P8 S4B V1 S3B 90.0 5.0 +8P8 S4B V1 S1B 90.0 5.0 +8P8 S3B V1 S1B 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +8P8 servalcat 0.4.62 'optimization tool' diff --git a/8/8TH.cif b/8/8TH.cif new file mode 100644 index 0000000000..bbcb61643d --- /dev/null +++ b/8/8TH.cif @@ -0,0 +1,619 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8TH 8TH . NON-POLYMER 75 40 . + +data_comp_8TH + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8TH IR IR IR IR 3.00 1.879 -39.215 81.810 +8TH O4 O4 O O 0 -0.751 -40.760 78.838 +8TH S2 S2 S S3 0 -0.541 -39.406 79.289 +8TH O3 O3 O O 0 0.395 -38.629 78.518 +8TH C21 C21 C CH2 0 -0.870 -40.135 81.821 +8TH C13 C13 C CR6 0 -2.091 -38.547 79.266 +8TH C18 C18 C CR16 0 -3.247 -39.189 78.856 +8TH C17 C17 C CR16 0 -4.443 -38.492 78.849 +8TH C16 C16 C CR16 0 -4.488 -37.178 79.242 +8TH C15 C15 C CR16 0 -3.338 -36.544 79.647 +8TH C14 C14 C CR16 0 -2.132 -37.223 79.662 +8TH N3 N3 N N -1 -0.022 -39.466 80.835 +8TH CL CL CL CL -1 2.615 -40.495 79.913 +8TH C1 C1 C CR5 -1 1.576 -37.448 83.010 +8TH C11 C11 C CH3 0 0.243 -37.031 83.573 +8TH C3 C3 C CR5 0 2.121 -37.064 81.741 +8TH C4 C4 C CH3 0 1.485 -36.179 80.703 +8TH C5 C5 C CR5 0 3.402 -37.678 81.605 +8TH C6 C6 C CH3 0 4.296 -37.497 80.407 +8TH C7 C7 C CR5 0 3.660 -38.444 82.787 +8TH C8 C8 C CH2 0 4.938 -39.195 83.083 +8TH C9 C9 C CR5 0 2.537 -38.293 83.660 +8TH C10 C10 C CH3 0 2.361 -38.895 85.029 +8TH N21 N21 N NRD6 0 1.206 -41.092 82.607 +8TH C22 C22 C CR6 0 -0.132 -41.181 82.609 +8TH C24 C24 C CR16 0 1.878 -42.023 83.301 +8TH C25 C25 C CR16 0 1.279 -43.035 84.022 +8TH C26 C26 C CR6 0 -0.096 -43.143 84.033 +8TH C23 C23 C CR16 0 -0.802 -42.180 83.305 +8TH C27 C27 C CR6 0 -0.792 -44.223 84.798 +8TH C30 C30 C CR16 0 -1.754 -43.919 85.764 +8TH C31 C31 C CR16 0 -2.399 -44.912 86.481 +8TH C32 C32 C CR6 0 -2.087 -46.243 86.250 +8TH S1 S1 S S3 0 -2.918 -47.495 87.186 +8TH N2 N2 N N32 0 -2.630 -48.939 86.552 +8TH O2 O2 O O 0 -4.318 -47.257 87.055 +8TH O1 O1 O O 0 -2.342 -47.492 88.490 +8TH C29 C29 C CR16 0 -1.126 -46.574 85.305 +8TH C28 C28 C CR16 0 -0.493 -45.572 84.589 +8TH C40 C40 C CH2 0 5.245 -40.481 82.273 +8TH C41 C41 C CH3 0 6.226 -41.411 82.968 +8TH H1 H1 H H 0 -1.632 -40.561 81.364 +8TH H2 H2 H H 0 -1.232 -39.464 82.444 +8TH H3 H3 H H 0 -3.224 -40.085 78.587 +8TH H4 H4 H H 0 -5.231 -38.924 78.572 +8TH H5 H5 H H 0 -5.308 -36.709 79.233 +8TH H6 H6 H H 0 -3.369 -35.644 79.916 +8TH H7 H7 H H 0 -1.353 -36.789 79.938 +8TH H8 H8 H H 0 -0.157 -37.767 84.064 +8TH H9 H9 H H 0 -0.359 -36.777 82.855 +8TH H10 H10 H H 0 0.365 -36.275 84.170 +8TH H11 H11 H H 0 2.149 -35.583 80.321 +8TH H12 H12 H H 0 0.786 -35.641 81.105 +8TH H13 H13 H H 0 1.103 -36.724 80.001 +8TH H14 H14 H H 0 5.164 -37.898 80.569 +8TH H15 H15 H H 0 4.421 -36.550 80.232 +8TH H16 H16 H H 0 3.890 -37.914 79.631 +8TH H17 H17 H H 0 4.961 -39.414 84.030 +8TH H18 H18 H H 0 5.684 -38.580 82.954 +8TH H19 H19 H H 0 2.902 -39.696 85.113 +8TH H20 H20 H H 0 1.433 -39.136 85.172 +8TH H21 H21 H H 0 2.634 -38.253 85.704 +8TH H22 H22 H H 0 2.818 -41.972 83.313 +8TH H23 H23 H H 0 1.812 -43.658 84.495 +8TH H24 H24 H H 0 -1.736 -42.209 83.289 +8TH H25 H25 H H 0 -1.976 -43.020 85.927 +8TH H26 H26 H H 0 -3.044 -44.683 87.121 +8TH H27 H27 H H 0 -2.968 -49.579 87.016 +8TH H28 H28 H H 0 -2.785 -48.978 85.707 +8TH H29 H29 H H 0 -0.909 -47.470 85.142 +8TH H30 H30 H H 0 0.155 -45.806 83.950 +8TH H31 H31 H H 0 5.614 -40.227 81.405 +8TH H32 H32 H H 0 4.414 -40.963 82.107 +8TH H33 H33 H H 0 6.363 -42.207 82.419 +8TH H34 H34 H H 0 5.868 -41.676 83.837 +8TH H35 H35 H H 0 7.079 -40.954 83.093 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8TH O4 O(SC[6a]NO) +8TH S2 S(C[6a]C[6a]2)(NC)(O)2 +8TH O3 O(SC[6a]NO) +8TH C21 C(C[6a]C[6a]N[6a])(NS)(H)2 +8TH C13 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8TH C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +8TH C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +8TH C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +8TH C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +8TH C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +8TH N3 N(CC[6a]HH)(SC[6a]OO) +8TH CL Cl +8TH C1 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +8TH C11 C(C[5a]C[5a]2)(H)3 +8TH C3 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +8TH C4 C(C[5a]C[5a]2)(H)3 +8TH C5 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +8TH C6 C(C[5a]C[5a]2)(H)3 +8TH C7 C[5a](C[5a]C[5a]C)2(CCHH){2|C<4>} +8TH C8 C(C[5a]C[5a]2)(CCHH)(H)2 +8TH C9 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +8TH C10 C(C[5a]C[5a]2)(H)3 +8TH N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +8TH C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +8TH C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +8TH C25 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +8TH C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +8TH C23 C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(H){1|H<1>,3|C<3>} +8TH C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +8TH C30 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8TH C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8TH C32 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +8TH S1 S(C[6a]C[6a]2)(NHH)(O)2 +8TH N2 N(SC[6a]OO)(H)2 +8TH O2 O(SC[6a]NO) +8TH O1 O(SC[6a]NO) +8TH C29 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +8TH C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +8TH C40 C(CC[5a]HH)(CH3)(H)2 +8TH C41 C(CCHH)(H)3 +8TH H1 H(CC[6a]HN) +8TH H2 H(CC[6a]HN) +8TH H3 H(C[6a]C[6a]2) +8TH H4 H(C[6a]C[6a]2) +8TH H5 H(C[6a]C[6a]2) +8TH H6 H(C[6a]C[6a]2) +8TH H7 H(C[6a]C[6a]2) +8TH H8 H(CC[5a]HH) +8TH H9 H(CC[5a]HH) +8TH H10 H(CC[5a]HH) +8TH H11 H(CC[5a]HH) +8TH H12 H(CC[5a]HH) +8TH H13 H(CC[5a]HH) +8TH H14 H(CC[5a]HH) +8TH H15 H(CC[5a]HH) +8TH H16 H(CC[5a]HH) +8TH H17 H(CC[5a]CH) +8TH H18 H(CC[5a]CH) +8TH H19 H(CC[5a]HH) +8TH H20 H(CC[5a]HH) +8TH H21 H(CC[5a]HH) +8TH H22 H(C[6a]C[6a]N[6a]) +8TH H23 H(C[6a]C[6a]2) +8TH H24 H(C[6a]C[6a]2) +8TH H25 H(C[6a]C[6a]2) +8TH H26 H(C[6a]C[6a]2) +8TH H27 H(NHS) +8TH H28 H(NHS) +8TH H29 H(C[6a]C[6a]2) +8TH H30 H(C[6a]C[6a]2) +8TH H31 H(CCCH) +8TH H32 H(CCCH) +8TH H33 H(CCHH) +8TH H34 H(CCHH) +8TH H35 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8TH N3 IR SING n 2.1 0.03 2.1 0.03 +8TH IR CL SING n 2.4 0.02 2.4 0.02 +8TH IR C1 SING n 2.16 0.01 2.16 0.01 +8TH IR C3 SING n 2.17 0.02 2.17 0.02 +8TH IR C5 SING n 2.17 0.02 2.17 0.02 +8TH IR C7 SING n 2.17 0.02 2.17 0.02 +8TH IR C9 SING n 2.17 0.02 2.17 0.02 +8TH IR N21 SING n 2.11 0.03 2.11 0.03 +8TH O4 S2 DOUBLE n 1.441 0.0100 1.441 0.0100 +8TH S2 O3 DOUBLE n 1.441 0.0100 1.441 0.0100 +8TH S2 C13 SINGLE n 1.767 0.0100 1.767 0.0100 +8TH S2 N3 SINGLE n 1.610 0.0196 1.610 0.0196 +8TH C21 N3 SINGLE n 1.457 0.0118 1.457 0.0118 +8TH C21 C22 SINGLE n 1.504 0.0100 1.504 0.0100 +8TH C13 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 +8TH C13 C14 SINGLE y 1.382 0.0100 1.382 0.0100 +8TH C18 C17 SINGLE y 1.384 0.0100 1.384 0.0100 +8TH C17 C16 DOUBLE y 1.374 0.0137 1.374 0.0137 +8TH C16 C15 SINGLE y 1.376 0.0151 1.376 0.0151 +8TH C15 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +8TH C1 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +8TH C1 C3 SINGLE y 1.404 0.0200 1.404 0.0200 +8TH C1 C9 SINGLE y 1.404 0.0200 1.404 0.0200 +8TH C3 C4 SINGLE n 1.500 0.0100 1.500 0.0100 +8TH C3 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +8TH C5 C6 SINGLE n 1.500 0.0100 1.500 0.0100 +8TH C5 C7 SINGLE y 1.393 0.0200 1.393 0.0200 +8TH C7 C8 SINGLE n 1.503 0.0100 1.503 0.0100 +8TH C7 C9 DOUBLE y 1.393 0.0200 1.393 0.0200 +8TH C8 C40 SINGLE n 1.536 0.0200 1.536 0.0200 +8TH C9 C10 SINGLE n 1.500 0.0100 1.500 0.0100 +8TH N21 C22 DOUBLE y 1.341 0.0149 1.341 0.0149 +8TH N21 C24 SINGLE y 1.342 0.0109 1.342 0.0109 +8TH C22 C23 SINGLE y 1.387 0.0100 1.387 0.0100 +8TH C24 C25 DOUBLE y 1.382 0.0100 1.382 0.0100 +8TH C25 C26 SINGLE y 1.379 0.0100 1.379 0.0100 +8TH C26 C23 DOUBLE y 1.396 0.0100 1.396 0.0100 +8TH C26 C27 SINGLE n 1.486 0.0138 1.486 0.0138 +8TH C27 C30 DOUBLE y 1.394 0.0132 1.394 0.0132 +8TH C27 C28 SINGLE y 1.394 0.0132 1.394 0.0132 +8TH C30 C31 SINGLE y 1.384 0.0100 1.384 0.0100 +8TH C31 C32 DOUBLE y 1.387 0.0100 1.387 0.0100 +8TH C32 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +8TH C32 C29 SINGLE y 1.387 0.0100 1.387 0.0100 +8TH S1 N2 SINGLE n 1.602 0.0108 1.602 0.0108 +8TH S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +8TH S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +8TH C29 C28 DOUBLE y 1.384 0.0100 1.384 0.0100 +8TH C40 C41 SINGLE n 1.509 0.0200 1.509 0.0200 +8TH C21 H1 SINGLE n 1.092 0.0100 0.985 0.0100 +8TH C21 H2 SINGLE n 1.092 0.0100 0.985 0.0100 +8TH C18 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +8TH C17 H4 SINGLE n 1.085 0.0150 0.940 0.0185 +8TH C16 H5 SINGLE n 1.085 0.0150 0.944 0.0170 +8TH C15 H6 SINGLE n 1.085 0.0150 0.940 0.0185 +8TH C14 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +8TH C11 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C11 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C11 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C4 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C4 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C4 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C6 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C6 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C6 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C8 H17 SINGLE n 1.092 0.0100 0.975 0.0200 +8TH C8 H18 SINGLE n 1.092 0.0100 0.975 0.0200 +8TH C10 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C10 H20 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C10 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +8TH C24 H22 SINGLE n 1.085 0.0150 0.949 0.0200 +8TH C25 H23 SINGLE n 1.085 0.0150 0.946 0.0200 +8TH C23 H24 SINGLE n 1.085 0.0150 0.935 0.0100 +8TH C30 H25 SINGLE n 1.085 0.0150 0.940 0.0130 +8TH C31 H26 SINGLE n 1.085 0.0150 0.937 0.0168 +8TH N2 H27 SINGLE n 1.018 0.0520 0.860 0.0200 +8TH N2 H28 SINGLE n 1.018 0.0520 0.860 0.0200 +8TH C29 H29 SINGLE n 1.085 0.0150 0.937 0.0168 +8TH C28 H30 SINGLE n 1.085 0.0150 0.940 0.0130 +8TH C40 H31 SINGLE n 1.092 0.0100 0.977 0.0112 +8TH C40 H32 SINGLE n 1.092 0.0100 0.977 0.0112 +8TH C41 H33 SINGLE n 1.092 0.0100 0.976 0.0140 +8TH C41 H34 SINGLE n 1.092 0.0100 0.976 0.0140 +8TH C41 H35 SINGLE n 1.092 0.0100 0.976 0.0140 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8TH O4 S2 O3 117.836 2.55 +8TH O4 S2 C13 107.730 1.50 +8TH O4 S2 N3 107.188 2.41 +8TH O3 S2 C13 107.730 1.50 +8TH O3 S2 N3 107.188 2.41 +8TH C13 S2 N3 107.522 1.50 +8TH N3 C21 C22 110.987 3.00 +8TH N3 C21 H1 109.058 1.50 +8TH N3 C21 H2 109.058 1.50 +8TH C22 C21 H1 108.881 2.00 +8TH C22 C21 H2 108.881 2.00 +8TH H1 C21 H2 107.909 1.50 +8TH S2 C13 C18 119.678 1.50 +8TH S2 C13 C14 119.678 1.50 +8TH C18 C13 C14 120.644 1.50 +8TH C13 C18 C17 119.143 1.50 +8TH C13 C18 H3 120.428 1.50 +8TH C17 C18 H3 120.428 1.50 +8TH C18 C17 C16 120.495 1.50 +8TH C18 C17 H4 119.651 1.50 +8TH C16 C17 H4 119.854 1.50 +8TH C17 C16 C15 120.080 1.50 +8TH C17 C16 H5 119.960 1.50 +8TH C15 C16 H5 119.960 1.50 +8TH C16 C15 C14 120.495 1.50 +8TH C16 C15 H6 119.854 1.50 +8TH C14 C15 H6 119.651 1.50 +8TH C13 C14 C15 119.143 1.50 +8TH C13 C14 H7 120.428 1.50 +8TH C15 C14 H7 120.428 1.50 +8TH S2 N3 C21 118.697 2.86 +8TH C11 C1 C3 126.000 3.00 +8TH C11 C1 C9 126.000 3.00 +8TH C3 C1 C9 108.000 1.50 +8TH C1 C11 H8 109.590 1.50 +8TH C1 C11 H9 109.590 1.50 +8TH C1 C11 H10 109.590 1.50 +8TH H8 C11 H9 109.322 1.87 +8TH H8 C11 H10 109.322 1.87 +8TH H9 C11 H10 109.322 1.87 +8TH C1 C3 C4 126.000 3.00 +8TH C1 C3 C5 108.000 1.50 +8TH C4 C3 C5 126.000 3.00 +8TH C3 C4 H11 109.590 1.50 +8TH C3 C4 H12 109.590 1.50 +8TH C3 C4 H13 109.590 1.50 +8TH H11 C4 H12 109.322 1.87 +8TH H11 C4 H13 109.322 1.87 +8TH H12 C4 H13 109.322 1.87 +8TH C3 C5 C6 126.000 3.00 +8TH C3 C5 C7 108.000 1.50 +8TH C6 C5 C7 126.000 3.00 +8TH C5 C6 H14 109.590 1.50 +8TH C5 C6 H15 109.590 1.50 +8TH C5 C6 H16 109.590 1.50 +8TH H14 C6 H15 109.322 1.87 +8TH H14 C6 H16 109.322 1.87 +8TH H15 C6 H16 109.322 1.87 +8TH C5 C7 C8 126.000 3.00 +8TH C5 C7 C9 108.000 1.50 +8TH C8 C7 C9 126.000 3.00 +8TH C7 C8 C40 113.729 2.50 +8TH C7 C8 H17 109.035 1.50 +8TH C7 C8 H18 109.035 1.50 +8TH C40 C8 H17 108.868 1.50 +8TH C40 C8 H18 108.868 1.50 +8TH H17 C8 H18 107.419 2.31 +8TH C1 C9 C7 108.000 1.50 +8TH C1 C9 C10 126.000 3.00 +8TH C7 C9 C10 126.000 3.00 +8TH C9 C10 H19 109.590 1.50 +8TH C9 C10 H20 109.590 1.50 +8TH C9 C10 H21 109.590 1.50 +8TH H19 C10 H20 109.322 1.87 +8TH H19 C10 H21 109.322 1.87 +8TH H20 C10 H21 109.322 1.87 +8TH C22 N21 C24 118.158 1.50 +8TH C21 C22 N21 116.446 1.56 +8TH C21 C22 C23 122.019 1.50 +8TH N21 C22 C23 121.535 1.50 +8TH N21 C24 C25 124.538 1.50 +8TH N21 C24 H22 117.512 1.50 +8TH C25 C24 H22 117.950 1.65 +8TH C24 C25 C26 119.748 1.50 +8TH C24 C25 H23 119.992 1.50 +8TH C26 C25 H23 120.261 1.50 +8TH C25 C26 C23 116.697 1.50 +8TH C25 C26 C27 121.912 1.50 +8TH C23 C26 C27 121.391 1.50 +8TH C22 C23 C26 119.324 2.52 +8TH C22 C23 H24 120.459 1.50 +8TH C26 C23 H24 120.217 1.50 +8TH C26 C27 C30 121.130 1.50 +8TH C26 C27 C28 121.130 1.50 +8TH C30 C27 C28 117.739 1.50 +8TH C27 C30 C31 121.293 1.50 +8TH C27 C30 H25 119.431 1.50 +8TH C31 C30 H25 119.276 1.50 +8TH C30 C31 C32 119.659 1.50 +8TH C30 C31 H26 120.092 1.50 +8TH C32 C31 H26 120.242 1.50 +8TH C31 C32 S1 119.814 1.50 +8TH C31 C32 C29 120.373 1.50 +8TH S1 C32 C29 119.814 1.50 +8TH C32 S1 N2 108.409 1.50 +8TH C32 S1 O2 107.403 1.50 +8TH C32 S1 O1 107.403 1.50 +8TH N2 S1 O2 107.150 1.50 +8TH N2 S1 O1 107.150 1.50 +8TH O2 S1 O1 119.006 1.50 +8TH S1 N2 H27 113.417 3.00 +8TH S1 N2 H28 113.417 3.00 +8TH H27 N2 H28 116.246 3.00 +8TH C32 C29 C28 119.659 1.50 +8TH C32 C29 H29 120.242 1.50 +8TH C28 C29 H29 120.092 1.50 +8TH C27 C28 C29 121.293 1.50 +8TH C27 C28 H30 119.431 1.50 +8TH C29 C28 H30 119.276 1.50 +8TH C8 C40 C41 112.178 1.50 +8TH C8 C40 H31 109.181 1.50 +8TH C8 C40 H32 109.181 1.50 +8TH C41 C40 H31 109.057 1.50 +8TH C41 C40 H32 109.057 1.50 +8TH H31 C40 H32 107.696 1.50 +8TH C40 C41 H33 109.477 1.50 +8TH C40 C41 H34 109.477 1.50 +8TH C40 C41 H35 109.477 1.50 +8TH H33 C41 H34 109.381 1.50 +8TH H33 C41 H35 109.381 1.50 +8TH H34 C41 H35 109.381 1.50 +8TH CL IR N3 86.018 2.718 +8TH CL IR C1 153.813 6.486 +8TH CL IR C3 123.15 12.943 +8TH CL IR C5 96.452 4.925 +8TH CL IR C7 101.704 8.771 +8TH CL IR C9 134.664 13.73 +8TH CL IR N21 86.177 2.568 +8TH N3 IR C1 106.862 8.015 +8TH N3 IR C3 102.089 5.659 +8TH N3 IR C5 127.739 13.357 +8TH N3 IR C7 158.591 7.2 +8TH N3 IR C9 138.989 13.725 +8TH N3 IR N21 77.797 4.415 +8TH C1 IR C3 38.933 0.577 +8TH C1 IR C5 64.944 0.785 +8TH C1 IR C7 65.061 0.699 +8TH C1 IR C9 38.876 0.552 +8TH C1 IR N21 114.476 10.7 +8TH C3 IR C5 38.453 0.635 +8TH C3 IR C7 64.782 0.682 +8TH C3 IR C9 64.845 0.758 +8TH C3 IR N21 150.001 12.725 +8TH C5 IR C7 38.756 0.597 +8TH C5 IR C9 64.697 0.654 +8TH C5 IR N21 153.031 11.542 +8TH C7 IR C9 38.578 0.723 +8TH C7 IR N21 117.646 11.258 +8TH C9 IR N21 99.957 3.748 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +8TH sp2_sp3_19 C3 C1 C11 H8 150.000 20.0 6 +8TH const_21 C9 C1 C3 C5 0.000 0.0 1 +8TH const_24 C11 C1 C3 C4 0.000 0.0 1 +8TH const_79 C3 C1 C9 C7 0.000 0.0 1 +8TH const_82 C11 C1 C9 C10 0.000 0.0 1 +8TH sp2_sp3_25 C1 C3 C4 H11 150.000 20.0 6 +8TH const_25 C1 C3 C5 C7 0.000 0.0 1 +8TH const_28 C4 C3 C5 C6 0.000 0.0 1 +8TH sp2_sp3_31 C3 C5 C6 H14 150.000 20.0 6 +8TH const_29 C3 C5 C7 C9 0.000 0.0 1 +8TH const_32 C6 C5 C7 C8 0.000 0.0 1 +8TH sp2_sp3_38 C5 C7 C8 C40 -90.000 20.0 6 +8TH const_33 C5 C7 C9 C1 0.000 0.0 1 +8TH const_36 C8 C7 C9 C10 0.000 0.0 1 +8TH sp3_sp3_1 C41 C40 C8 C7 180.000 10.0 3 +8TH sp2_sp3_8 C21 N3 S2 O4 120.000 20.0 6 +8TH sp2_sp3_1 C18 C13 S2 O4 150.000 20.0 6 +8TH sp2_sp3_43 C1 C9 C10 H19 150.000 20.0 6 +8TH const_37 C23 C22 N21 C24 0.000 0.0 1 +8TH const_83 C25 C24 N21 C22 0.000 0.0 1 +8TH const_39 N21 C22 C23 C26 0.000 0.0 1 +8TH const_42 C21 C22 C23 H24 0.000 0.0 1 +8TH const_51 N21 C24 C25 C26 0.000 0.0 1 +8TH const_54 H22 C24 C25 H23 0.000 0.0 1 +8TH const_47 C24 C25 C26 C23 0.000 0.0 1 +8TH const_50 H23 C25 C26 C27 0.000 0.0 1 +8TH const_43 C22 C23 C26 C25 0.000 0.0 1 +8TH const_46 H24 C23 C26 C27 0.000 0.0 1 +8TH sp2_sp2_85 C25 C26 C27 C30 180.000 5.0 2 +8TH sp2_sp2_88 C23 C26 C27 C28 180.000 5.0 2 +8TH const_55 C28 C27 C30 C31 0.000 0.0 1 +8TH const_58 C26 C27 C30 H25 0.000 0.0 1 +8TH const_89 C30 C27 C28 C29 0.000 0.0 1 +8TH const_92 C26 C27 C28 H30 0.000 0.0 1 +8TH const_59 C27 C30 C31 C32 0.000 0.0 1 +8TH const_62 H25 C30 C31 H26 0.000 0.0 1 +8TH const_63 C30 C31 C32 C29 0.000 0.0 1 +8TH const_66 H26 C31 C32 S1 0.000 0.0 1 +8TH sp2_sp3_51 C31 C32 S1 N2 30.000 20.0 6 +8TH const_67 C28 C29 C32 C31 0.000 0.0 1 +8TH const_70 H29 C29 C32 S1 0.000 0.0 1 +8TH sp3_sp3_11 H27 N2 S1 O2 -60.000 10.0 3 +8TH const_71 C27 C28 C29 C32 0.000 0.0 1 +8TH const_74 H30 C28 C29 H29 0.000 0.0 1 +8TH sp3_sp3_16 C8 C40 C41 H33 180.000 10.0 3 +8TH sp2_sp3_11 S2 N3 C21 C22 120.000 20.0 6 +8TH sp2_sp3_14 N21 C22 C21 N3 -90.000 20.0 6 +8TH const_sp2_sp2_1 C14 C13 C18 C17 0.000 0.0 1 +8TH const_sp2_sp2_4 S2 C13 C18 H3 0.000 0.0 1 +8TH const_75 C18 C13 C14 C15 0.000 0.0 1 +8TH const_78 S2 C13 C14 H7 0.000 0.0 1 +8TH const_sp2_sp2_5 C16 C17 C18 C13 0.000 0.0 1 +8TH const_sp2_sp2_8 H4 C17 C18 H3 0.000 0.0 1 +8TH const_sp2_sp2_9 C15 C16 C17 C18 0.000 0.0 1 +8TH const_12 H5 C16 C17 H4 0.000 0.0 1 +8TH const_13 C14 C15 C16 C17 0.000 0.0 1 +8TH const_16 H6 C15 C16 H5 0.000 0.0 1 +8TH const_17 C13 C14 C15 C16 0.000 0.0 1 +8TH const_20 H7 C14 C15 H6 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +8TH chir_1 S2 O4 O3 N3 both +8TH chir_2 S1 O2 O1 N2 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +8TH plan-1 C1 0.020 +8TH plan-1 C10 0.020 +8TH plan-1 C11 0.020 +8TH plan-1 C3 0.020 +8TH plan-1 C4 0.020 +8TH plan-1 C5 0.020 +8TH plan-1 C6 0.020 +8TH plan-1 C7 0.020 +8TH plan-1 C8 0.020 +8TH plan-1 C9 0.020 +8TH plan-2 C21 0.020 +8TH plan-2 C22 0.020 +8TH plan-2 C23 0.020 +8TH plan-2 C24 0.020 +8TH plan-2 C25 0.020 +8TH plan-2 C26 0.020 +8TH plan-2 C27 0.020 +8TH plan-2 H22 0.020 +8TH plan-2 H23 0.020 +8TH plan-2 H24 0.020 +8TH plan-2 N21 0.020 +8TH plan-3 C26 0.020 +8TH plan-3 C27 0.020 +8TH plan-3 C28 0.020 +8TH plan-3 C29 0.020 +8TH plan-3 C30 0.020 +8TH plan-3 C31 0.020 +8TH plan-3 C32 0.020 +8TH plan-3 H25 0.020 +8TH plan-3 H26 0.020 +8TH plan-3 H29 0.020 +8TH plan-3 H30 0.020 +8TH plan-3 S1 0.020 +8TH plan-4 C13 0.020 +8TH plan-4 C14 0.020 +8TH plan-4 C15 0.020 +8TH plan-4 C16 0.020 +8TH plan-4 C17 0.020 +8TH plan-4 C18 0.020 +8TH plan-4 H3 0.020 +8TH plan-4 H4 0.020 +8TH plan-4 H5 0.020 +8TH plan-4 H6 0.020 +8TH plan-4 H7 0.020 +8TH plan-4 S2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8TH ring-1 C1 YES +8TH ring-1 C3 YES +8TH ring-1 C5 YES +8TH ring-1 C7 YES +8TH ring-1 C9 YES +8TH ring-2 N21 YES +8TH ring-2 C22 YES +8TH ring-2 C24 YES +8TH ring-2 C25 YES +8TH ring-2 C26 YES +8TH ring-2 C23 YES +8TH ring-3 C27 YES +8TH ring-3 C30 YES +8TH ring-3 C31 YES +8TH ring-3 C32 YES +8TH ring-3 C29 YES +8TH ring-3 C28 YES +8TH ring-4 C13 YES +8TH ring-4 C18 YES +8TH ring-4 C17 YES +8TH ring-4 C16 YES +8TH ring-4 C15 YES +8TH ring-4 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8TH acedrg 290 "dictionary generator" +8TH acedrg_database 12 "data source" +8TH rdkit 2019.09.1 "Chemoinformatics tool" +8TH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +8TH servalcat 0.4.62 'optimization tool' diff --git a/8/8WV.cif b/8/8WV.cif new file mode 100644 index 0000000000..f17bb8d757 --- /dev/null +++ b/8/8WV.cif @@ -0,0 +1,256 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8WV 8WV dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium NON-POLYMER 22 12 . + +data_comp_8WV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8WV OS02 OS02 OS OS 6.00 8.182 -10.298 -4.774 +8WV C10 C10 C CH3 0 11.728 -8.849 -2.158 +8WV C11 C11 C CR6 -1 9.974 -9.032 -4.789 +8WV C01 C01 C CH3 0 6.816 -7.654 -6.346 +8WV CL03 CL03 CL CL -1 9.414 -11.876 -6.115 +8WV C04 C04 C CR6 -1 9.077 -8.525 -5.723 +8WV C05 C05 C CR6 -1 8.282 -8.896 -3.088 +8WV C06 C06 C CR6 -1 7.385 -8.389 -4.021 +8WV C07 C07 C CR6 0 7.779 -8.204 -5.343 +8WV C08 C08 C CR6 0 9.587 -9.227 -3.455 +8WV C09 C09 C CH1 0 10.529 -9.780 -2.391 +8WV C12 C12 C CH3 0 10.981 -11.210 -2.722 +8WV CL13 CL13 CL CL -1 6.161 -10.922 -5.930 +8WV H1 H1 H H 0 12.281 -8.816 -2.958 +8WV H2 H2 H H 0 12.258 -9.176 -1.411 +8WV H3 H3 H H 0 11.406 -7.954 -1.954 +8WV H5 H5 H H 0 5.910 -7.915 -6.106 +8WV H6 H6 H H 0 7.028 -8.003 -7.228 +8WV H7 H7 H H 0 6.879 -6.684 -6.359 +8WV H11 H11 H H 0 10.037 -9.830 -1.530 +8WV H12 H12 H H 0 10.199 -11.769 -2.865 +8WV H13 H13 H H 0 11.502 -11.569 -1.984 +8WV H14 H14 H H 0 11.524 -11.205 -3.529 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8WV C10 C(CC[6a]CH)(H)3 +8WV C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +8WV C01 C(C[6a]C[6a]2)(H)3 +8WV CL03 Cl +8WV C04 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +8WV C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +8WV C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +8WV C07 C[6a](C[6a]C[6a])2(CH3){1|C<3>} +8WV C08 C[6a](C[6a]C[6a])2(CCCH){1|C<3>} +8WV C09 C(C[6a]C[6a]2)(CH3)2(H) +8WV C12 C(CC[6a]CH)(H)3 +8WV CL13 Cl +8WV H1 H(CCHH) +8WV H2 H(CCHH) +8WV H3 H(CCHH) +8WV H5 H(CC[6a]HH) +8WV H6 H(CC[6a]HH) +8WV H7 H(CC[6a]HH) +8WV H11 H(CC[6a]CC) +8WV H12 H(CCHH) +8WV H13 H(CCHH) +8WV H14 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8WV C11 OS02 SING n 2.2 0.04 2.2 0.04 +8WV OS02 CL03 SING n 2.41 0.02 2.41 0.02 +8WV OS02 C04 SING n 2.2 0.04 2.2 0.04 +8WV OS02 C05 SING n 2.2 0.04 2.2 0.04 +8WV OS02 C06 SING n 2.2 0.04 2.2 0.04 +8WV OS02 C07 SING n 2.2 0.04 2.2 0.04 +8WV OS02 C08 SING n 2.2 0.04 2.2 0.04 +8WV OS02 CL13 SING n 2.41 0.02 2.41 0.02 +8WV C10 C09 SINGLE n 1.526 0.0144 1.526 0.0144 +8WV C11 C04 DOUBLE y 1.391 0.0200 1.391 0.0200 +8WV C11 C08 SINGLE y 1.391 0.0200 1.391 0.0200 +8WV C01 C07 SINGLE n 1.494 0.0100 1.494 0.0100 +8WV C04 C07 SINGLE y 1.391 0.0200 1.391 0.0200 +8WV C05 C06 SINGLE y 1.391 0.0200 1.391 0.0200 +8WV C05 C08 DOUBLE y 1.391 0.0200 1.391 0.0200 +8WV C06 C07 DOUBLE y 1.391 0.0200 1.391 0.0200 +8WV C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +8WV C09 C12 SINGLE n 1.526 0.0144 1.526 0.0144 +8WV C10 H1 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C10 H2 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C10 H3 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C01 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +8WV C01 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +8WV C01 H7 SINGLE n 1.092 0.0100 0.972 0.0144 +8WV C09 H11 SINGLE n 1.092 0.0100 0.993 0.0145 +8WV C12 H12 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C12 H13 SINGLE n 1.092 0.0100 0.972 0.0148 +8WV C12 H14 SINGLE n 1.092 0.0100 0.972 0.0148 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8WV C09 C10 H1 109.530 1.50 +8WV C09 C10 H2 109.530 1.50 +8WV C09 C10 H3 109.530 1.50 +8WV H1 C10 H2 109.394 1.50 +8WV H1 C10 H3 109.394 1.50 +8WV H2 C10 H3 109.394 1.50 +8WV C04 C11 C08 120.000 3.00 +8WV C07 C01 H5 109.492 1.50 +8WV C07 C01 H6 109.492 1.50 +8WV C07 C01 H7 109.492 1.50 +8WV H5 C01 H6 109.334 1.91 +8WV H5 C01 H7 109.334 1.91 +8WV H6 C01 H7 109.334 1.91 +8WV C11 C04 C07 120.000 3.00 +8WV C06 C05 C08 120.000 3.00 +8WV C05 C06 C07 120.000 3.00 +8WV C01 C07 C04 120.000 3.00 +8WV C01 C07 C06 120.000 3.00 +8WV C04 C07 C06 120.000 3.00 +8WV C11 C08 C05 120.000 3.00 +8WV C11 C08 C09 120.000 3.00 +8WV C05 C08 C09 120.000 3.00 +8WV C10 C09 C08 111.565 3.00 +8WV C10 C09 C12 110.205 1.68 +8WV C10 C09 H11 107.636 1.50 +8WV C08 C09 C12 111.565 3.00 +8WV C08 C09 H11 109.144 1.50 +8WV C12 C09 H11 107.636 1.50 +8WV C09 C12 H12 109.530 1.50 +8WV C09 C12 H13 109.530 1.50 +8WV C09 C12 H14 109.530 1.50 +8WV H12 C12 H13 109.394 1.50 +8WV H12 C12 H14 109.394 1.50 +8WV H13 C12 H14 109.394 1.50 +8WV C11 OS02 C04 37.238 5.0 +8WV C11 OS02 C07 66.66 5.0 +8WV C11 OS02 CL03 87.377 5.0 +8WV C11 OS02 CL13 145.457 5.0 +8WV C11 OS02 C05 66.617 5.0 +8WV C11 OS02 C06 78.609 5.0 +8WV C11 OS02 C08 36.665 5.0 +8WV C04 OS02 C07 36.682 5.0 +8WV C04 OS02 CL03 94.511 5.0 +8WV C04 OS02 CL13 108.969 5.0 +8WV C04 OS02 C05 78.663 5.0 +8WV C04 OS02 C06 66.46 5.0 +8WV C04 OS02 C08 66.504 5.0 +8WV C07 OS02 CL03 124.721 5.0 +8WV C07 OS02 CL13 87.358 5.0 +8WV C07 OS02 C05 66.668 5.0 +8WV C07 OS02 C06 37.178 5.0 +8WV C07 OS02 C08 78.64 5.0 +8WV CL03 OS02 CL13 89.626 5.0 +8WV CL03 OS02 C05 145.428 5.0 +8WV CL03 OS02 C06 160.854 5.0 +8WV CL03 OS02 C08 109.011 5.0 +8WV CL13 OS02 C05 124.762 5.0 +8WV CL13 OS02 C06 94.542 5.0 +8WV CL13 OS02 C08 160.888 5.0 +8WV C05 OS02 C06 36.712 5.0 +8WV C05 OS02 C08 37.172 5.0 +8WV C06 OS02 C08 66.463 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +8WV sp3_sp3_4 C12 C09 C10 H1 60.000 10.0 3 +8WV const_sp2_sp2_1 C07 C04 C11 C08 0.000 0.0 1 +8WV const_sp2_sp2_9 C05 C08 C11 C04 0.000 0.0 1 +8WV sp2_sp3_1 C04 C07 C01 H5 150.000 20.0 6 +8WV const_sp2_sp2_2 C11 C04 C07 C06 0.000 0.0 1 +8WV const_sp2_sp2_6 C08 C05 C06 C07 0.000 0.0 1 +8WV const_sp2_sp2_7 C06 C05 C08 C11 0.000 0.0 1 +8WV const_sp2_sp2_4 C05 C06 C07 C04 0.000 0.0 1 +8WV sp2_sp3_8 C11 C08 C09 C10 -90.000 20.0 6 +8WV sp3_sp3_10 C10 C09 C12 H12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +8WV chir_1 C09 C08 C10 C12 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +8WV plan-1 C01 0.020 +8WV plan-1 C04 0.020 +8WV plan-1 C05 0.020 +8WV plan-1 C06 0.020 +8WV plan-1 C07 0.020 +8WV plan-1 C08 0.020 +8WV plan-1 C09 0.020 +8WV plan-1 C11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8WV ring-1 C11 YES +8WV ring-1 C04 YES +8WV ring-1 C05 YES +8WV ring-1 C06 YES +8WV ring-1 C07 YES +8WV ring-1 C08 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8WV acedrg 290 "dictionary generator" +8WV acedrg_database 12 "data source" +8WV rdkit 2019.09.1 "Chemoinformatics tool" +8WV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +8WV servalcat 0.4.62 'optimization tool' diff --git a/8/8ZR.cif b/8/8ZR.cif new file mode 100644 index 0000000000..8e4168fb5d --- /dev/null +++ b/8/8ZR.cif @@ -0,0 +1,283 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +8ZR 8ZR . NON-POLYMER 29 15 . + +data_comp_8ZR + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8ZR CU1 CU1 CU CU 0.00 -20.778 -56.451 22.295 +8ZR C10 C10 C CR16 0 -17.096 -55.957 22.123 +8ZR C11 C11 C CR16 0 -16.744 -54.700 22.570 +8ZR C12 C12 C CR16 0 -17.715 -53.719 22.655 +8ZR C13 C13 C CR6 0 -19.023 -54.015 22.287 +8ZR C14 C14 C CH3 0 -20.114 -52.986 22.362 +8ZR C2 C2 C CH3 0 -21.680 -61.482 22.682 +8ZR C3 C3 C CH3 0 -23.196 -60.786 20.769 +8ZR C4 C4 C C 0 -21.643 -59.200 21.801 +8ZR C8 C8 C C1 0 -18.878 -57.496 21.286 +8ZR C9 C9 C CR6 0 -18.422 -56.194 21.774 +8ZR N1 N1 N NH0 0 -22.147 -60.437 21.750 +8ZR N15 N15 N NRD6 0 -19.369 -55.237 21.852 +8ZR N6 N6 N NH1 0 -20.584 -58.967 20.988 +8ZR N7 N7 N N 0 -20.080 -57.684 20.892 +8ZR S5 S5 S S1 0 -22.258 -57.985 22.770 +8ZR H10 H10 H H 0 -16.459 -56.636 22.057 +8ZR H11 H11 H H 0 -15.850 -54.512 22.817 +8ZR H12 H12 H H 0 -17.497 -52.865 22.954 +8ZR H13 H13 H H 0 -20.815 -53.206 21.730 +8ZR H14 H14 H H 0 -19.755 -52.111 22.145 +8ZR H15 H15 H H 0 -20.483 -52.969 23.258 +8ZR H22 H22 H H 0 -22.153 -62.320 22.532 +8ZR H23 H23 H H 0 -21.835 -61.189 23.597 +8ZR H21 H21 H H 0 -20.727 -61.626 22.550 +8ZR H32 H32 H H 0 -23.469 -61.715 20.867 +8ZR H31 H31 H H 0 -22.852 -60.647 19.870 +8ZR H30 H30 H H 0 -23.968 -60.210 20.908 +8ZR H2 H2 H H 0 -18.249 -58.208 21.244 +8ZR H3 H3 H H 0 -20.227 -59.624 20.493 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +8ZR C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +8ZR C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +8ZR C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +8ZR C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +8ZR C14 C(C[6a]C[6a]N[6a])(H)3 +8ZR C2 C(NCC)(H)3 +8ZR C3 C(NCC)(H)3 +8ZR C4 C(NCC)(NHN)(S) +8ZR C8 C(C[6a]C[6a]N[6a])(NN)(H) +8ZR C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHN){1|C<3>,1|C<4>,1|H<1>} +8ZR N1 N(CH3)2(CNS) +8ZR N15 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +8ZR N6 N(CNS)(NC)(H) +8ZR N7 N(CC[6a]H)(NCH) +8ZR S5 S(CNN) +8ZR H10 H(C[6a]C[6a]2) +8ZR H11 H(C[6a]C[6a]2) +8ZR H12 H(C[6a]C[6a]2) +8ZR H13 H(CC[6a]HH) +8ZR H14 H(CC[6a]HH) +8ZR H15 H(CC[6a]HH) +8ZR H22 H(CHHN) +8ZR H23 H(CHHN) +8ZR H21 H(CHHN) +8ZR H32 H(CHHN) +8ZR H31 H(CHHN) +8ZR H30 H(CHHN) +8ZR H2 H(CC[6a]N) +8ZR H3 H(NCN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8ZR N15 CU1 SING n 1.95 0.11 1.95 0.11 +8ZR N7 CU1 SING n 1.95 0.11 1.95 0.11 +8ZR S5 CU1 SING n 2.2 0.06 2.2 0.06 +8ZR C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 +8ZR C10 C9 SINGLE y 1.392 0.0100 1.392 0.0100 +8ZR C11 C12 SINGLE y 1.381 0.0125 1.381 0.0125 +8ZR C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +8ZR C13 C14 SINGLE n 1.500 0.0100 1.500 0.0100 +8ZR C13 N15 SINGLE y 1.342 0.0100 1.342 0.0100 +8ZR C2 N1 SINGLE n 1.450 0.0200 1.450 0.0200 +8ZR C3 N1 SINGLE n 1.450 0.0200 1.450 0.0200 +8ZR C4 N1 SINGLE n 1.334 0.0104 1.334 0.0104 +8ZR C4 N6 SINGLE n 1.352 0.0128 1.352 0.0128 +8ZR C4 S5 DOUBLE n 1.674 0.0190 1.674 0.0190 +8ZR C8 C9 SINGLE n 1.462 0.0100 1.462 0.0100 +8ZR C8 N7 DOUBLE n 1.278 0.0100 1.278 0.0100 +8ZR C9 N15 DOUBLE y 1.349 0.0100 1.349 0.0100 +8ZR N6 N7 SINGLE n 1.379 0.0100 1.379 0.0100 +8ZR C10 H10 SINGLE n 1.085 0.0150 0.933 0.0200 +8ZR C11 H11 SINGLE n 1.085 0.0150 0.946 0.0200 +8ZR C12 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +8ZR C14 H13 SINGLE n 1.092 0.0100 0.969 0.0191 +8ZR C14 H14 SINGLE n 1.092 0.0100 0.969 0.0191 +8ZR C14 H15 SINGLE n 1.092 0.0100 0.969 0.0191 +8ZR C2 H22 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C2 H23 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C2 H21 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C3 H32 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C3 H31 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C3 H30 SINGLE n 1.092 0.0100 0.973 0.0189 +8ZR C8 H2 SINGLE n 1.085 0.0150 0.949 0.0200 +8ZR N6 H3 SINGLE n 1.013 0.0120 0.894 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8ZR CU1 S5 C4 109.47 5.0 +8ZR C11 C10 C9 118.723 1.50 +8ZR C11 C10 H10 120.763 1.50 +8ZR C9 C10 H10 120.514 1.50 +8ZR C10 C11 C12 118.948 1.50 +8ZR C10 C11 H11 120.526 1.50 +8ZR C12 C11 H11 120.526 1.50 +8ZR C11 C12 C13 119.192 1.50 +8ZR C11 C12 H12 120.667 1.50 +8ZR C13 C12 H12 120.144 1.50 +8ZR C12 C13 C14 121.636 1.50 +8ZR C12 C13 N15 121.344 1.50 +8ZR C14 C13 N15 117.020 1.50 +8ZR C13 C14 H13 109.559 1.50 +8ZR C13 C14 H14 109.559 1.50 +8ZR C13 C14 H15 109.559 1.50 +8ZR H13 C14 H14 109.327 3.00 +8ZR H13 C14 H15 109.327 3.00 +8ZR H14 C14 H15 109.327 3.00 +8ZR N1 C2 H22 109.472 1.50 +8ZR N1 C2 H23 109.472 1.50 +8ZR N1 C2 H21 109.472 1.50 +8ZR H22 C2 H23 109.430 1.62 +8ZR H22 C2 H21 109.430 1.62 +8ZR H23 C2 H21 109.430 1.62 +8ZR N1 C3 H32 109.472 1.50 +8ZR N1 C3 H31 109.472 1.50 +8ZR N1 C3 H30 109.472 1.50 +8ZR H32 C3 H31 109.430 1.62 +8ZR H32 C3 H30 109.430 1.62 +8ZR H31 C3 H30 109.430 1.62 +8ZR N1 C4 N6 114.267 1.50 +8ZR N1 C4 S5 122.866 3.00 +8ZR N6 C4 S5 122.866 3.00 +8ZR C9 C8 N7 122.256 3.00 +8ZR C9 C8 H2 118.415 3.00 +8ZR N7 C8 H2 119.329 3.00 +8ZR C10 C9 C8 121.797 2.32 +8ZR C10 C9 N15 122.754 1.50 +8ZR C8 C9 N15 115.449 2.96 +8ZR C2 N1 C3 115.792 1.63 +8ZR C2 N1 C4 122.104 1.50 +8ZR C3 N1 C4 122.104 1.50 +8ZR C13 N15 C9 119.036 1.50 +8ZR C4 N6 N7 119.598 1.50 +8ZR C4 N6 H3 120.817 1.50 +8ZR N7 N6 H3 119.585 2.58 +8ZR C8 N7 N6 115.850 1.74 +8ZR S5 CU1 N15 180.0 5.0 +8ZR S5 CU1 N7 90.0 5.0 +8ZR N15 CU1 N7 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +8ZR const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +8ZR const_sp2_sp2_4 H10 C10 C11 H11 0.000 0.0 1 +8ZR const_17 C11 C10 C9 N15 0.000 0.0 1 +8ZR const_20 H10 C10 C9 C8 0.000 0.0 1 +8ZR sp2_sp2_35 C4 N6 N7 C8 180.000 5.0 2 +8ZR const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 +8ZR const_sp2_sp2_8 H11 C11 C12 H12 0.000 0.0 1 +8ZR const_sp2_sp2_9 C11 C12 C13 N15 0.000 0.0 1 +8ZR const_12 H12 C12 C13 C14 0.000 0.0 1 +8ZR const_13 C12 C13 N15 C9 0.000 0.0 1 +8ZR sp2_sp3_1 C12 C13 C14 H13 150.000 20.0 6 +8ZR sp2_sp3_7 C3 N1 C2 H22 0.000 20.0 6 +8ZR sp2_sp3_13 C2 N1 C3 H32 0.000 20.0 6 +8ZR sp2_sp2_21 N6 C4 N1 C2 180.000 5.0 2 +8ZR sp2_sp2_24 S5 C4 N1 C3 180.000 5.0 2 +8ZR sp2_sp2_25 N1 C4 N6 N7 180.000 5.0 2 +8ZR sp2_sp2_28 S5 C4 N6 H3 180.000 5.0 2 +8ZR sp2_sp2_33 C9 C8 N7 N6 180.000 5.0 2 +8ZR sp2_sp2_29 N7 C8 C9 C10 180.000 5.0 2 +8ZR sp2_sp2_32 H2 C8 C9 N15 180.000 5.0 2 +8ZR const_15 C10 C9 N15 C13 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +8ZR plan-1 C10 0.020 +8ZR plan-1 C11 0.020 +8ZR plan-1 C12 0.020 +8ZR plan-1 C13 0.020 +8ZR plan-1 C14 0.020 +8ZR plan-1 C8 0.020 +8ZR plan-1 C9 0.020 +8ZR plan-1 H10 0.020 +8ZR plan-1 H11 0.020 +8ZR plan-1 H12 0.020 +8ZR plan-1 N15 0.020 +8ZR plan-2 C4 0.020 +8ZR plan-2 N1 0.020 +8ZR plan-2 N6 0.020 +8ZR plan-2 S5 0.020 +8ZR plan-3 C8 0.020 +8ZR plan-3 C9 0.020 +8ZR plan-3 H2 0.020 +8ZR plan-3 N7 0.020 +8ZR plan-4 C2 0.020 +8ZR plan-4 C3 0.020 +8ZR plan-4 C4 0.020 +8ZR plan-4 N1 0.020 +8ZR plan-5 C4 0.020 +8ZR plan-5 H3 0.020 +8ZR plan-5 N6 0.020 +8ZR plan-5 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +8ZR ring-1 C10 YES +8ZR ring-1 C11 YES +8ZR ring-1 C12 YES +8ZR ring-1 C13 YES +8ZR ring-1 C9 YES +8ZR ring-1 N15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8ZR acedrg 290 "dictionary generator" +8ZR acedrg_database 12 "data source" +8ZR rdkit 2019.09.1 "Chemoinformatics tool" +8ZR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +8ZR servalcat 0.4.62 'optimization tool' diff --git a/9/9CO.cif b/9/9CO.cif index 346860526c..98ccd76a57 100644 --- a/9/9CO.cif +++ b/9/9CO.cif @@ -7,112 +7,113 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9CO 9CO '[CoBr(appy)-Biot]Br ' NON-POLYMER 94 53 . +9CO 9CO "[CoBr(appy)-Biot]Br" NON-POLYMER 92 52 . data_comp_9CO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9CO O1 O O 0.000 14.158 29.431 -8.138 -9CO C1 C C 0.000 15.441 29.422 -8.389 -9CO N1 N NH1 0.000 16.348 29.608 -7.427 -9CO H13 H H 0.000 16.168 29.837 -6.460 -9CO N2 N NH1 0.000 15.915 29.219 -9.676 -9CO H14 H H 0.000 15.356 29.070 -10.504 -9CO C3 C CH1 0.000 17.370 29.261 -9.613 -9CO H15 H H 0.000 17.783 30.092 -10.202 -9CO C2 C CH1 0.000 17.697 29.408 -8.074 -9CO H12 H H 0.000 18.300 30.315 -7.925 -9CO C5 C CH2 0.000 18.476 28.200 -7.529 -9CO H11 H H 0.000 18.245 27.984 -6.484 -9CO H10 H H 0.000 19.556 28.304 -7.648 -9CO S1 S S2 0.000 17.873 26.832 -8.584 -9CO C4 C CH1 0.000 17.969 27.896 -10.040 -9CO H9 H H 0.000 19.039 28.076 -10.215 -9CO C6 C CH2 0.000 17.424 27.245 -11.345 -9CO H7 H H 0.000 17.352 28.048 -12.081 -9CO H8 H H 0.000 16.423 26.879 -11.109 -9CO C7 C CH2 0.000 18.258 26.113 -11.910 -9CO H5 H H 0.000 18.413 25.339 -11.155 -9CO H6 H H 0.000 19.226 26.486 -12.251 -9CO C8 C CH2 0.000 17.481 25.519 -13.108 -9CO H3 H H 0.000 17.297 26.315 -13.833 -9CO H4 H H 0.000 16.527 25.130 -12.746 -9CO C9 C CH2 0.000 18.294 24.362 -13.793 -9CO H1 H H 0.000 17.701 23.931 -14.602 -9CO H2 H H 0.000 18.517 23.588 -13.055 -9CO C10 C C 0.000 19.554 24.902 -14.338 -9CO O2 O O 0.000 19.601 26.018 -15.001 -9CO N3 N NH1 0.000 20.649 24.104 -14.098 -9CO H16 H H 0.000 20.552 23.177 -13.709 -9CO C11 C CH2 0.000 22.002 24.679 -14.443 -9CO H17 H H 0.000 22.774 24.413 -13.718 -9CO H18 H H 0.000 21.983 25.763 -14.571 -9CO C12 C CH2 0.000 22.299 24.031 -15.745 -9CO H19 H H 0.000 21.408 23.983 -16.374 -9CO H20 H H 0.000 22.698 23.024 -15.603 -9CO C13 C CH2 0.000 23.363 24.916 -16.425 -9CO H21 H H 0.000 22.965 25.925 -16.552 -9CO H22 H H 0.000 23.608 24.497 -17.403 -9CO O3 O O2 0.000 24.557 24.966 -15.606 -9CO C19 C CT 0.000 25.701 24.742 -16.510 -9CO C30 C CR6 0.000 26.742 25.130 -15.516 -9CO N5 N NR6 0.000 28.018 25.015 -15.958 -9CO C34 C CR6 0.000 29.126 25.212 -15.283 -9CO C33 C CR16 0.000 28.937 25.562 -13.975 -9CO H36 H H 0.000 29.803 25.705 -13.340 -9CO C32 C CR16 0.000 27.716 25.733 -13.454 -9CO H35 H H 0.000 27.613 26.072 -12.431 -9CO C31 C CR16 0.000 26.594 25.484 -14.201 -9CO H34 H H 0.000 25.608 25.566 -13.760 -9CO C35 C CR6 0.000 30.351 24.859 -16.055 -9CO N6 N NR6 0.000 30.308 24.370 -17.295 -9CO C39 C CR16 0.000 31.329 23.944 -18.038 -9CO H40 H H 0.000 31.165 23.660 -19.070 -9CO C38 C CR16 0.000 32.524 23.868 -17.525 -9CO H39 H H 0.000 33.380 23.525 -18.093 -9CO C37 C CR16 0.000 32.613 24.238 -16.267 -9CO H38 H H 0.000 33.581 24.208 -15.782 -9CO C36 C CR16 0.000 31.544 24.654 -15.557 -9CO H37 H H 0.000 31.683 24.831 -14.498 -9CO CO1 CO CO 0.000 28.321 24.432 -18.257 -9CO O4 O OH1 0.000 28.422 23.124 -20.392 -9CO HO4 H H 0.000 27.641 22.968 -21.072 -9CO N7 N NR6 0.000 28.933 25.893 -19.952 -9CO C29 C CR16 0.000 30.072 25.989 -20.655 -9CO H33 H H 0.000 30.869 25.286 -20.445 -9CO C28 C CR16 0.000 30.268 26.908 -21.598 -9CO H32 H H 0.000 31.197 26.965 -22.151 -9CO C27 C CR16 0.000 29.277 27.745 -21.826 -9CO H31 H H 0.000 29.376 28.508 -22.588 -9CO C26 C CR16 0.000 28.154 27.652 -21.119 -9CO H30 H H 0.000 27.360 28.356 -21.336 -9CO C25 C CR6 0.000 27.940 26.740 -20.151 -9CO N8 N NR6 0.000 26.708 25.808 -18.492 -9CO C24 C CR6 0.000 26.828 26.710 -19.429 -9CO C23 C CR16 0.000 25.840 27.554 -19.589 -9CO H29 H H 0.000 25.863 28.286 -20.387 -9CO C22 C CR16 0.000 24.814 27.495 -18.758 -9CO H28 H H 0.000 24.005 28.207 -18.869 -9CO C21 C CR16 0.000 24.747 26.584 -17.788 -9CO H27 H H 0.000 23.912 26.597 -17.098 -9CO C20 C CR6 0.000 25.695 25.657 -17.657 -9CO N4 N NR6 0.000 26.979 22.799 -17.466 -9CO C14 C CR16 0.000 27.158 21.452 -17.661 -9CO H23 H H 0.000 28.012 21.113 -18.234 -9CO C18 C CR6 0.000 25.930 23.318 -16.773 -9CO C17 C CR16 0.000 25.104 22.301 -16.305 -9CO H26 H H 0.000 24.242 22.622 -15.733 -9CO C16 C CR16 0.000 25.235 20.965 -16.470 -9CO H25 H H 0.000 24.509 20.273 -16.061 -9CO C15 C CR16 0.000 26.297 20.532 -17.158 -9CO H24 H H 0.000 26.466 19.473 -17.310 +9CO CO1 CO1 CO CO 2.00 28.039 25.675 -18.374 +9CO C10 C10 C C 0 19.427 23.580 -14.172 +9CO O2 O2 O O 0 18.702 23.673 -15.172 +9CO C9 C9 C CH2 0 19.098 22.590 -13.076 +9CO C8 C8 C CH2 0 18.202 23.172 -11.985 +9CO C7 C7 C CH2 0 18.891 24.076 -10.952 +9CO C6 C6 C CH2 0 17.945 24.727 -9.935 +9CO C4 C4 C CH1 0 18.577 25.729 -8.963 +9CO S1 S1 S S2 0 19.541 24.905 -7.658 +9CO C5 C5 C CH2 0 19.767 26.472 -6.828 +9CO C2 C2 C CH1 0 18.431 27.210 -6.922 +9CO N1 N1 N NH1 0 17.542 26.919 -5.819 +9CO C1 C1 C CR5 0 16.443 26.236 -6.186 +9CO O1 O1 O O 0 15.546 25.835 -5.429 +9CO N2 N2 N NH1 0 16.484 26.070 -7.521 +9CO C3 C3 C CH1 0 17.637 26.684 -8.147 +9CO N3 N3 N NH1 0 20.533 24.334 -14.026 +9CO C11 C11 C CH2 0 21.092 25.283 -14.984 +9CO C12 C12 C CH2 0 21.862 24.610 -16.121 +9CO C13 C13 C CH2 0 22.639 25.541 -17.033 +9CO C14 C14 C CR16 0 27.235 23.036 -17.976 +9CO C15 C15 C CR16 0 26.912 22.031 -17.102 +9CO C16 C16 C CR16 0 25.972 22.283 -16.138 +9CO C17 C17 C CR16 0 25.404 23.538 -16.070 +9CO C18 C18 C CR6 0 25.768 24.498 -16.999 +9CO C19 C19 C CT 0 25.201 25.935 -17.015 +9CO C20 C20 C CR6 0 25.301 26.685 -18.358 +9CO C21 C21 C CR16 0 24.564 27.792 -18.747 +9CO C22 C22 C CR16 0 24.821 28.372 -19.973 +9CO C23 C23 C CR16 0 25.838 27.872 -20.756 +9CO C24 C24 C CR6 0 26.579 26.795 -20.282 +9CO C25 C25 C CR6 0 27.682 26.129 -21.021 +9CO C26 C26 C CR16 0 27.888 26.271 -22.394 +9CO C27 C27 C CR16 0 28.910 25.576 -22.997 +9CO C28 C28 C CR16 0 29.683 24.739 -22.240 +9CO C29 C29 C CR16 0 29.391 24.604 -20.903 +9CO C30 C30 C CR6 0 26.233 26.757 -16.233 +9CO C31 C31 C CR16 0 25.978 27.579 -15.148 +9CO C32 C32 C CR16 0 27.025 28.265 -14.575 +9CO C33 C33 C CR16 0 28.287 28.134 -15.109 +9CO C34 C34 C CR6 0 28.478 27.287 -16.197 +9CO C35 C35 C CR6 0 29.792 27.086 -16.860 +9CO C36 C36 C CR16 0 31.005 27.255 -16.185 +9CO C37 C37 C CR16 0 32.187 27.063 -16.856 +9CO C38 C38 C CR16 0 32.149 26.693 -18.170 +9CO C39 C39 C CR16 0 30.924 26.548 -18.776 +9CO N4 N4 N NRD6 0 26.742 24.286 -17.901 +9CO N5 N5 N NRD6 0 27.458 26.645 -16.785 +9CO N6 N6 N NRD6 0 29.727 26.679 -18.145 +9CO N7 N7 N NRD6 0 28.436 25.315 -20.258 +9CO N8 N8 N NRD6 0 26.327 26.224 -19.095 +9CO O3 O3 O O2 0 23.877 26.005 -16.418 +9CO O4 O4 O O -2 29.612 24.271 -17.886 +9CO H1 H1 H H 0 19.932 22.266 -12.672 +9CO H2 H2 H H 0 18.644 21.818 -13.476 +9CO H3 H3 H H 0 17.775 22.429 -11.505 +9CO H4 H4 H H 0 17.484 23.687 -12.416 +9CO H5 H5 H H 0 19.378 24.782 -11.432 +9CO H6 H6 H H 0 19.557 23.540 -10.468 +9CO H7 H7 H H 0 17.523 24.016 -9.409 +9CO H8 H8 H H 0 17.231 25.186 -10.428 +9CO H9 H9 H H 0 19.206 26.304 -9.488 +9CO H10 H10 H H 0 20.483 26.997 -7.267 +9CO H11 H11 H H 0 20.017 26.330 -5.880 +9CO H12 H12 H H 0 18.577 28.184 -6.993 +9CO H13 H13 H H 0 17.690 27.145 -4.999 +9CO H14 H14 H H 0 15.860 25.648 -7.943 +9CO H15 H15 H H 0 17.344 27.438 -8.713 +9CO H16 H16 H H 0 20.995 24.255 -13.285 +9CO H17 H17 H H 0 20.363 25.814 -15.365 +9CO H18 H18 H H 0 21.690 25.895 -14.507 +9CO H19 H19 H H 0 22.483 23.962 -15.728 +9CO H20 H20 H H 0 21.222 24.104 -16.666 +9CO H21 H21 H H 0 22.083 26.318 -17.264 +9CO H22 H22 H H 0 22.848 25.071 -17.871 +9CO H23 H23 H H 0 27.881 22.856 -18.636 +9CO H24 H24 H H 0 27.321 21.184 -17.169 +9CO H25 H25 H H 0 25.721 21.610 -15.526 +9CO H26 H26 H H 0 24.763 23.726 -15.426 +9CO H27 H27 H H 0 23.879 28.115 -18.207 +9CO H28 H28 H H 0 24.309 29.110 -20.270 +9CO H29 H29 H H 0 26.028 28.261 -21.594 +9CO H30 H30 H H 0 27.349 26.852 -22.904 +9CO H31 H31 H H 0 29.073 25.675 -23.921 +9CO H32 H32 H H 0 30.389 24.249 -22.630 +9CO H33 H33 H H 0 29.945 24.046 -20.387 +9CO H34 H34 H H 0 25.118 27.656 -14.803 +9CO H35 H35 H H 0 26.880 28.823 -13.824 +9CO H36 H36 H H 0 29.013 28.596 -14.724 +9CO H37 H37 H H 0 31.017 27.511 -15.279 +9CO H38 H38 H H 0 33.012 27.182 -16.414 +9CO H39 H39 H H 0 32.946 26.553 -18.654 +9CO H40 H40 H H 0 30.919 26.290 -19.672 loop_ _chem_comp_tree.comp_id @@ -120,225 +121,322 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -9CO O1 n/a C1 START -9CO C1 O1 N2 . -9CO N1 C1 H13 . -9CO H13 N1 . . -9CO N2 C1 C3 . -9CO H14 N2 . . -9CO C3 N2 C4 . -9CO H15 C3 . . -9CO C2 C3 C5 . -9CO H12 C2 . . -9CO C5 C2 S1 . -9CO H11 C5 . . -9CO H10 C5 . . -9CO S1 C5 . . -9CO C4 C3 C6 . -9CO H9 C4 . . -9CO C6 C4 C7 . -9CO H7 C6 . . -9CO H8 C6 . . -9CO C7 C6 C8 . -9CO H5 C7 . . -9CO H6 C7 . . -9CO C8 C7 C9 . -9CO H3 C8 . . -9CO H4 C8 . . -9CO C9 C8 C10 . -9CO H1 C9 . . -9CO H2 C9 . . -9CO C10 C9 N3 . -9CO O2 C10 . . -9CO N3 C10 C11 . -9CO H16 N3 . . -9CO C11 N3 C12 . -9CO H17 C11 . . -9CO H18 C11 . . +9CO O1 n/a C1 START +9CO C1 O1 N2 . +9CO N1 C1 H13 . +9CO H13 N1 . . +9CO N2 C1 C3 . +9CO H14 N2 . . +9CO C3 N2 C4 . +9CO H15 C3 . . +9CO C2 C3 C5 . +9CO H12 C2 . . +9CO C5 C2 S1 . +9CO H11 C5 . . +9CO H10 C5 . . +9CO S1 C5 . . +9CO C4 C3 C6 . +9CO H9 C4 . . +9CO C6 C4 C7 . +9CO H7 C6 . . +9CO H8 C6 . . +9CO C7 C6 C8 . +9CO H5 C7 . . +9CO H6 C7 . . +9CO C8 C7 C9 . +9CO H3 C8 . . +9CO H4 C8 . . +9CO C9 C8 C10 . +9CO H1 C9 . . +9CO H2 C9 . . +9CO C10 C9 N3 . +9CO O2 C10 . . +9CO N3 C10 C11 . +9CO H16 N3 . . +9CO C11 N3 C12 . +9CO H17 C11 . . +9CO H18 C11 . . 9CO C12 C11 C13 . -9CO H19 C12 . . -9CO H20 C12 . . -9CO C13 C12 O3 . -9CO H21 C13 . . -9CO H22 C13 . . -9CO O3 C13 C19 . -9CO C19 O3 C30 . -9CO C30 C19 N5 . -9CO N5 C30 C34 . -9CO C34 N5 C35 . +9CO H19 C12 . . +9CO H20 C12 . . +9CO C13 C12 O3 . +9CO H21 C13 . . +9CO H22 C13 . . +9CO O3 C13 C19 . +9CO C19 O3 C30 . +9CO C30 C19 N5 . +9CO N5 C30 C34 . +9CO C34 N5 C35 . 9CO C33 C34 C32 . -9CO H36 C33 . . +9CO H36 C33 . . 9CO C32 C33 C31 . -9CO H35 C32 . . +9CO H35 C32 . . 9CO C31 C32 H34 . -9CO H34 C31 . . -9CO C35 C34 N6 . -9CO N6 C35 CO1 . -9CO C39 N6 C38 . -9CO H40 C39 . . +9CO H34 C31 . . +9CO C35 C34 N6 . +9CO N6 C35 CO1 . +9CO C39 N6 C38 . +9CO H40 C39 . . 9CO C38 C39 C37 . -9CO H39 C38 . . +9CO H39 C38 . . 9CO C37 C38 C36 . -9CO H38 C37 . . +9CO H38 C37 . . 9CO C36 C37 H37 . -9CO H37 C36 . . -9CO CO1 N6 N4 . -9CO O4 CO1 HO4 . -9CO HO4 O4 . . -9CO N7 CO1 C25 . -9CO C29 N7 C28 . -9CO H33 C29 . . +9CO H37 C36 . . +9CO CO1 N6 N4 . +9CO O4 CO1 HO4 . +9CO HO4 O4 . . +9CO N7 CO1 C25 . +9CO C29 N7 C28 . +9CO H33 C29 . . 9CO C28 C29 C27 . -9CO H32 C28 . . +9CO H32 C28 . . 9CO C27 C28 C26 . -9CO H31 C27 . . +9CO H31 C27 . . 9CO C26 C27 H30 . -9CO H30 C26 . . -9CO C25 N7 . . -9CO N8 CO1 C20 . -9CO C24 N8 C23 . +9CO H30 C26 . . +9CO C25 N7 . . +9CO N8 CO1 C20 . +9CO C24 N8 C23 . 9CO C23 C24 C22 . -9CO H29 C23 . . +9CO H29 C23 . . 9CO C22 C23 C21 . -9CO H28 C22 . . +9CO H28 C22 . . 9CO C21 C22 H27 . -9CO H27 C21 . . -9CO C20 N8 . . -9CO N4 CO1 C18 . -9CO C14 N4 H23 . -9CO H23 C14 . . -9CO C18 N4 C17 . +9CO H27 C21 . . +9CO C20 N8 . . +9CO N4 CO1 C18 . +9CO C14 N4 H23 . +9CO H23 C14 . . +9CO C18 N4 C17 . 9CO C17 C18 C16 . -9CO H26 C17 . . +9CO H26 C17 . . 9CO C16 C17 C15 . -9CO H25 C16 . . +9CO H25 C16 . . 9CO C15 C16 H24 . -9CO H24 C15 . END -9CO C4 S1 . ADD -9CO C2 N1 . ADD -9CO CO1 N5 . ADD -9CO C14 C15 . ADD -9CO C18 C19 . ADD -9CO C19 C20 . ADD -9CO C20 C21 . ADD -9CO C24 C25 . ADD -9CO C25 C26 . ADD -9CO C30 C31 . ADD -9CO C35 C36 . ADD +9CO H24 C15 . END +9CO C4 S1 . ADD +9CO C2 N1 . ADD +9CO CO1 N5 . ADD +9CO C14 C15 . ADD +9CO C18 C19 . ADD +9CO C19 C20 . ADD +9CO C20 C21 . ADD +9CO C24 C25 . ADD +9CO C25 C26 . ADD +9CO C30 C31 . ADD +9CO C35 C36 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9CO C10 C(CCHH)(NCH)(O) +9CO O2 O(CCN) +9CO C9 C(CCHH)(CNO)(H)2 +9CO C8 C(CCHH)2(H)2 +9CO C7 C(CC[5]HH)(CCHH)(H)2 +9CO C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +9CO C4 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +9CO S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +9CO C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +9CO C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +9CO N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +9CO C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +9CO O1 O(C[5]N[5]2) +9CO N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +9CO C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +9CO N3 N(CCHH)(CCO)(H) +9CO C11 C(CCHH)(NCH)(H)2 +9CO C12 C(CHHN)(CHHO)(H)2 +9CO C13 C(CCHH)(OC)(H)2 +9CO C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +9CO C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +9CO C16 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +9CO C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +9CO C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2O){1|C<3>,2|H<1>} +9CO C19 C(C[6a]C[6a]N[6a])3(OC) +9CO C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2O){1|H<1>,2|C<3>} +9CO C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +9CO C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +9CO C23 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +9CO C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +9CO C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +9CO C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +9CO C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +9CO C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +9CO C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9CO C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]2O){1|H<1>,2|C<3>} +9CO C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +9CO C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +9CO C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +9CO C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +9CO C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +9CO C36 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +9CO C37 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +9CO C38 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +9CO C39 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9CO N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +9CO N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +9CO N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +9CO N7 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +9CO N8 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +9CO O3 O(CC[6a]3)(CCHH) +9CO O4 O +9CO H1 H(CCCH) +9CO H2 H(CCCH) +9CO H3 H(CCCH) +9CO H4 H(CCCH) +9CO H5 H(CCCH) +9CO H6 H(CCCH) +9CO H7 H(CC[5]CH) +9CO H8 H(CC[5]CH) +9CO H9 H(C[5]C[5,5]S[5]C) +9CO H10 H(C[5]C[5,5]S[5]H) +9CO H11 H(C[5]C[5,5]S[5]H) +9CO H12 H(C[5,5]C[5,5]C[5]N[5]) +9CO H13 H(N[5]C[5,5]C[5]) +9CO H14 H(N[5]C[5,5]C[5]) +9CO H15 H(C[5,5]C[5,5]C[5]N[5]) +9CO H16 H(NCC) +9CO H17 H(CCHN) +9CO H18 H(CCHN) +9CO H19 H(CCCH) +9CO H20 H(CCCH) +9CO H21 H(CCHO) +9CO H22 H(CCHO) +9CO H23 H(C[6a]C[6a]N[6a]) +9CO H24 H(C[6a]C[6a]2) +9CO H25 H(C[6a]C[6a]2) +9CO H26 H(C[6a]C[6a]2) +9CO H27 H(C[6a]C[6a]2) +9CO H28 H(C[6a]C[6a]2) +9CO H29 H(C[6a]C[6a]2) +9CO H30 H(C[6a]C[6a]2) +9CO H31 H(C[6a]C[6a]2) +9CO H32 H(C[6a]C[6a]2) +9CO H33 H(C[6a]C[6a]N[6a]) +9CO H34 H(C[6a]C[6a]2) +9CO H35 H(C[6a]C[6a]2) +9CO H36 H(C[6a]C[6a]2) +9CO H37 H(C[6a]C[6a]2) +9CO H38 H(C[6a]C[6a]2) +9CO H39 H(C[6a]C[6a]2) +9CO H40 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9CO C27 C28 double 1.390 0.020 1.390 0.020 -9CO C26 C27 single 1.390 0.020 1.390 0.020 -9CO C28 C29 single 1.390 0.020 1.390 0.020 -9CO C25 C26 double 1.390 0.020 1.390 0.020 -9CO C29 N7 double 1.337 0.020 1.337 0.020 -9CO C25 N7 single 1.410 0.020 1.410 0.020 -9CO C24 C25 single 1.487 0.020 1.487 0.020 -9CO N7 CO1 single 1.890 0.020 1.890 0.020 -9CO C23 C24 double 1.390 0.020 1.390 0.020 -9CO C22 C23 single 1.390 0.020 1.390 0.020 -9CO C24 N8 single 1.410 0.020 1.410 0.020 -9CO C21 C22 double 1.390 0.020 1.390 0.020 -9CO N8 CO1 single 1.890 0.020 1.890 0.020 -9CO C20 N8 double 1.337 0.020 1.337 0.020 -9CO N4 CO1 single 1.890 0.020 1.890 0.020 -9CO CO1 N6 single 1.890 0.020 1.890 0.020 -9CO CO1 N5 single 1.890 0.020 1.890 0.020 -9CO C38 C39 double 1.390 0.020 1.390 0.020 -9CO C39 N6 single 1.337 0.020 1.337 0.020 -9CO C20 C21 single 1.390 0.020 1.390 0.020 -9CO C14 N4 double 1.337 0.020 1.337 0.020 -9CO C14 C15 single 1.390 0.020 1.390 0.020 -9CO C19 C20 single 1.500 0.020 1.500 0.020 -9CO C37 C38 single 1.390 0.020 1.390 0.020 -9CO C18 N4 single 1.410 0.020 1.410 0.020 -9CO N6 C35 double 1.337 0.020 1.337 0.020 -9CO C15 C16 double 1.390 0.020 1.390 0.020 -9CO C18 C19 single 1.500 0.020 1.500 0.020 -9CO C17 C18 double 1.390 0.020 1.390 0.020 -9CO C19 O3 single 1.426 0.020 1.426 0.020 -9CO C30 C19 single 1.500 0.020 1.500 0.020 -9CO C16 C17 single 1.390 0.020 1.390 0.020 -9CO C13 C12 single 1.524 0.020 1.524 0.020 -9CO O3 C13 single 1.426 0.020 1.426 0.020 -9CO C36 C37 double 1.390 0.020 1.390 0.020 -9CO C35 C36 single 1.390 0.020 1.390 0.020 -9CO C35 C34 single 1.487 0.020 1.487 0.020 -9CO N5 C30 double 1.337 0.020 1.337 0.020 -9CO C34 N5 single 1.410 0.020 1.410 0.020 -9CO C12 C11 single 1.524 0.020 1.524 0.020 -9CO C30 C31 single 1.390 0.020 1.390 0.020 -9CO C33 C34 double 1.390 0.020 1.390 0.020 -9CO O2 C10 double 1.220 0.020 1.220 0.020 -9CO C11 N3 single 1.450 0.020 1.450 0.020 -9CO N3 C10 single 1.330 0.020 1.330 0.020 -9CO C10 C9 single 1.510 0.020 1.510 0.020 -9CO C31 C32 double 1.390 0.020 1.390 0.020 -9CO C32 C33 single 1.390 0.020 1.390 0.020 -9CO C9 C8 single 1.524 0.020 1.524 0.020 -9CO C8 C7 single 1.524 0.020 1.524 0.020 -9CO C7 C6 single 1.524 0.020 1.524 0.020 -9CO C6 C4 single 1.524 0.020 1.524 0.020 -9CO C4 C3 single 1.524 0.020 1.524 0.020 -9CO C4 S1 single 1.765 0.020 1.765 0.020 -9CO C3 N2 single 1.450 0.020 1.450 0.020 -9CO N2 C1 single 1.330 0.020 1.330 0.020 -9CO C2 C3 single 1.524 0.020 1.524 0.020 -9CO S1 C5 single 1.762 0.020 1.762 0.020 -9CO C1 O1 double 1.220 0.020 1.220 0.020 -9CO N1 C1 single 1.330 0.020 1.330 0.020 -9CO C5 C2 single 1.524 0.020 1.524 0.020 -9CO C2 N1 single 1.450 0.020 1.450 0.020 -9CO O4 CO1 single 1.924 0.020 1.924 0.020 -9CO H1 C9 single 1.089 0.010 0.989 0.005 -9CO H2 C9 single 1.089 0.010 0.989 0.005 -9CO H3 C8 single 1.089 0.010 0.989 0.005 -9CO H4 C8 single 1.089 0.010 0.989 0.005 -9CO H5 C7 single 1.089 0.010 0.989 0.005 -9CO H6 C7 single 1.089 0.010 0.989 0.005 -9CO H7 C6 single 1.089 0.010 0.989 0.005 -9CO H8 C6 single 1.089 0.010 0.989 0.005 -9CO H9 C4 single 1.089 0.010 0.989 0.005 -9CO H10 C5 single 1.089 0.010 0.989 0.005 -9CO H11 C5 single 1.089 0.010 0.989 0.005 -9CO H12 C2 single 1.089 0.010 0.989 0.005 -9CO H13 N1 single 1.016 0.010 0.899 0.007 -9CO H14 N2 single 1.016 0.010 0.899 0.007 -9CO H15 C3 single 1.089 0.010 0.989 0.005 -9CO H16 N3 single 1.016 0.010 0.899 0.007 -9CO H17 C11 single 1.089 0.010 0.989 0.005 -9CO H18 C11 single 1.089 0.010 0.989 0.005 -9CO H19 C12 single 1.089 0.010 0.989 0.005 -9CO H20 C12 single 1.089 0.010 0.989 0.005 -9CO H21 C13 single 1.089 0.010 0.989 0.005 -9CO H22 C13 single 1.089 0.010 0.989 0.005 -9CO H23 C14 single 1.082 0.013 0.975 0.010 -9CO H24 C15 single 1.082 0.013 0.975 0.010 -9CO H25 C16 single 1.082 0.013 0.975 0.010 -9CO H26 C17 single 1.082 0.013 0.975 0.010 -9CO H27 C21 single 1.082 0.013 0.975 0.010 -9CO H28 C22 single 1.082 0.013 0.975 0.010 -9CO H29 C23 single 1.082 0.013 0.975 0.010 -9CO H30 C26 single 1.082 0.013 0.975 0.010 -9CO H31 C27 single 1.082 0.013 0.975 0.010 -9CO H32 C28 single 1.082 0.013 0.975 0.010 -9CO H33 C29 single 1.082 0.013 0.975 0.010 -9CO H34 C31 single 1.082 0.013 0.975 0.010 -9CO H35 C32 single 1.082 0.013 0.975 0.010 -9CO H36 C33 single 1.082 0.013 0.975 0.010 -9CO H37 C36 single 1.082 0.013 0.975 0.010 -9CO H38 C37 single 1.082 0.013 0.975 0.010 -9CO H39 C38 single 1.082 0.013 0.975 0.010 -9CO H40 C39 single 1.082 0.013 0.975 0.010 -9CO HO4 O4 single 0.970 0.012 0.839 0.014 +9CO N7 CO1 SING n 1.9 0.02 1.9 0.02 +9CO N8 CO1 SING n 1.9 0.02 1.9 0.02 +9CO CO1 N4 SING n 1.9 0.02 1.9 0.02 +9CO CO1 N6 SING n 1.9 0.02 1.9 0.02 +9CO CO1 N5 SING n 1.9 0.02 1.9 0.02 +9CO CO1 O4 SING n 2.11 0.04 2.11 0.04 +9CO C27 C28 SINGLE y 1.373 0.0140 1.373 0.0140 +9CO C26 C27 DOUBLE y 1.379 0.0146 1.379 0.0146 +9CO C28 C29 DOUBLE y 1.376 0.0147 1.376 0.0147 +9CO C25 C26 SINGLE y 1.384 0.0155 1.384 0.0155 +9CO C29 N7 SINGLE y 1.341 0.0174 1.341 0.0174 +9CO C25 N7 DOUBLE y 1.344 0.0153 1.344 0.0153 +9CO C24 C25 SINGLE n 1.487 0.0100 1.487 0.0100 +9CO C23 C24 DOUBLE y 1.387 0.0108 1.387 0.0108 +9CO C22 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +9CO C24 N8 SINGLE y 1.345 0.0100 1.345 0.0100 +9CO C21 C22 DOUBLE y 1.381 0.0125 1.381 0.0125 +9CO C20 N8 DOUBLE y 1.343 0.0122 1.343 0.0122 +9CO C38 C39 DOUBLE y 1.376 0.0147 1.376 0.0147 +9CO C39 N6 SINGLE y 1.341 0.0174 1.341 0.0174 +9CO C20 C21 SINGLE y 1.383 0.0100 1.383 0.0100 +9CO C14 N4 DOUBLE y 1.342 0.0111 1.342 0.0111 +9CO C14 C15 SINGLE y 1.373 0.0197 1.373 0.0197 +9CO C19 C20 SINGLE n 1.537 0.0100 1.537 0.0100 +9CO C37 C38 SINGLE y 1.373 0.0140 1.373 0.0140 +9CO C18 N4 SINGLE y 1.339 0.0100 1.339 0.0100 +9CO C35 N6 DOUBLE y 1.344 0.0153 1.344 0.0153 +9CO C15 C16 DOUBLE y 1.373 0.0137 1.373 0.0137 +9CO C18 C19 SINGLE n 1.537 0.0100 1.537 0.0100 +9CO C17 C18 DOUBLE y 1.382 0.0100 1.382 0.0100 +9CO C19 O3 SINGLE n 1.445 0.0100 1.445 0.0100 +9CO C19 C30 SINGLE n 1.537 0.0100 1.537 0.0100 +9CO C16 C17 SINGLE y 1.381 0.0133 1.381 0.0133 +9CO C12 C13 SINGLE n 1.511 0.0142 1.511 0.0142 +9CO C13 O3 SINGLE n 1.430 0.0200 1.430 0.0200 +9CO C36 C37 DOUBLE y 1.379 0.0146 1.379 0.0146 +9CO C35 C36 SINGLE y 1.384 0.0155 1.384 0.0155 +9CO C34 C35 SINGLE n 1.487 0.0100 1.487 0.0100 +9CO C30 N5 SINGLE y 1.343 0.0122 1.343 0.0122 +9CO C34 N5 DOUBLE y 1.345 0.0100 1.345 0.0100 +9CO C11 C12 SINGLE n 1.519 0.0200 1.519 0.0200 +9CO C30 C31 DOUBLE y 1.383 0.0100 1.383 0.0100 +9CO C33 C34 SINGLE y 1.387 0.0108 1.387 0.0108 +9CO C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +9CO N3 C11 SINGLE n 1.456 0.0106 1.456 0.0106 +9CO C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +9CO C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +9CO C31 C32 SINGLE y 1.381 0.0125 1.381 0.0125 +9CO C32 C33 DOUBLE y 1.379 0.0100 1.379 0.0100 +9CO C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +9CO C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +9CO C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +9CO C6 C4 SINGLE n 1.519 0.0178 1.519 0.0178 +9CO C4 C3 SINGLE n 1.556 0.0200 1.556 0.0200 +9CO C4 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +9CO N2 C3 SINGLE n 1.446 0.0100 1.446 0.0100 +9CO C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +9CO C2 C3 SINGLE n 1.547 0.0194 1.547 0.0194 +9CO S1 C5 SINGLE n 1.787 0.0200 1.787 0.0200 +9CO C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +9CO N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +9CO C5 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +9CO C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +9CO C9 H1 SINGLE n 1.092 0.0100 0.981 0.0172 +9CO C9 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +9CO C8 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +9CO C8 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +9CO C7 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +9CO C7 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +9CO C6 H7 SINGLE n 1.092 0.0100 0.980 0.0163 +9CO C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +9CO C4 H9 SINGLE n 1.092 0.0100 1.000 0.0100 +9CO C5 H10 SINGLE n 1.092 0.0100 0.990 0.0100 +9CO C5 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +9CO C2 H12 SINGLE n 1.092 0.0100 0.987 0.0184 +9CO N1 H13 SINGLE n 1.013 0.0120 0.863 0.0172 +9CO N2 H14 SINGLE n 1.013 0.0120 0.863 0.0172 +9CO C3 H15 SINGLE n 1.092 0.0100 0.987 0.0184 +9CO N3 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +9CO C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +9CO C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +9CO C12 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +9CO C12 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +9CO C13 H21 SINGLE n 1.092 0.0100 0.983 0.0114 +9CO C13 H22 SINGLE n 1.092 0.0100 0.983 0.0114 +9CO C14 H23 SINGLE n 1.085 0.0150 0.943 0.0157 +9CO C15 H24 SINGLE n 1.085 0.0150 0.943 0.0187 +9CO C16 H25 SINGLE n 1.085 0.0150 0.944 0.0160 +9CO C17 H26 SINGLE n 1.085 0.0150 0.931 0.0200 +9CO C21 H27 SINGLE n 1.085 0.0150 0.931 0.0200 +9CO C22 H28 SINGLE n 1.085 0.0150 0.946 0.0200 +9CO C23 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C26 H30 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C27 H31 SINGLE n 1.085 0.0150 0.943 0.0195 +9CO C28 H32 SINGLE n 1.085 0.0150 0.943 0.0187 +9CO C29 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C31 H34 SINGLE n 1.085 0.0150 0.931 0.0200 +9CO C32 H35 SINGLE n 1.085 0.0150 0.946 0.0200 +9CO C33 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C36 H37 SINGLE n 1.085 0.0150 0.944 0.0200 +9CO C37 H38 SINGLE n 1.085 0.0150 0.943 0.0195 +9CO C38 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +9CO C39 H40 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -347,201 +445,190 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9CO O1 C1 N1 123.000 3.000 -9CO O1 C1 N2 123.000 3.000 -9CO N1 C1 N2 120.000 3.000 -9CO C1 N1 H13 120.000 3.000 -9CO C1 N1 C2 121.500 3.000 -9CO H13 N1 C2 118.500 3.000 -9CO C1 N2 H14 120.000 3.000 -9CO C1 N2 C3 121.500 3.000 -9CO H14 N2 C3 118.500 3.000 -9CO N2 C3 H15 108.550 3.000 -9CO N2 C3 C2 110.000 3.000 -9CO N2 C3 C4 110.000 3.000 -9CO H15 C3 C2 108.340 3.000 -9CO H15 C3 C4 108.340 3.000 -9CO C2 C3 C4 111.000 3.000 -9CO C3 C2 H12 108.340 3.000 -9CO C3 C2 C5 111.000 3.000 -9CO C3 C2 N1 110.000 3.000 -9CO H12 C2 C5 108.340 3.000 -9CO H12 C2 N1 108.550 3.000 -9CO C5 C2 N1 110.000 3.000 -9CO C2 C5 H11 109.470 3.000 -9CO C2 C5 H10 109.470 3.000 -9CO C2 C5 S1 109.500 3.000 -9CO H11 C5 H10 107.900 3.000 -9CO H11 C5 S1 109.500 3.000 -9CO H10 C5 S1 109.500 3.000 -9CO C5 S1 C4 90.393 3.000 -9CO C3 C4 H9 108.340 3.000 -9CO C3 C4 C6 111.000 3.000 -9CO C3 C4 S1 109.500 3.000 -9CO H9 C4 C6 108.340 3.000 -9CO H9 C4 S1 109.500 3.000 -9CO C6 C4 S1 109.500 3.000 -9CO C4 C6 H7 109.470 3.000 -9CO C4 C6 H8 109.470 3.000 -9CO C4 C6 C7 111.000 3.000 -9CO H7 C6 H8 107.900 3.000 -9CO H7 C6 C7 109.470 3.000 -9CO H8 C6 C7 109.470 3.000 -9CO C6 C7 H5 109.470 3.000 -9CO C6 C7 H6 109.470 3.000 -9CO C6 C7 C8 111.000 3.000 -9CO H5 C7 H6 107.900 3.000 -9CO H5 C7 C8 109.470 3.000 -9CO H6 C7 C8 109.470 3.000 -9CO C7 C8 H3 109.470 3.000 -9CO C7 C8 H4 109.470 3.000 -9CO C7 C8 C9 111.000 3.000 -9CO H3 C8 H4 107.900 3.000 -9CO H3 C8 C9 109.470 3.000 -9CO H4 C8 C9 109.470 3.000 -9CO C8 C9 H1 109.470 3.000 -9CO C8 C9 H2 109.470 3.000 -9CO C8 C9 C10 109.470 3.000 -9CO H1 C9 H2 107.900 3.000 -9CO H1 C9 C10 109.470 3.000 -9CO H2 C9 C10 109.470 3.000 -9CO C9 C10 O2 120.500 3.000 -9CO C9 C10 N3 116.500 3.000 -9CO O2 C10 N3 123.000 3.000 -9CO C10 N3 H16 120.000 3.000 -9CO C10 N3 C11 121.500 3.000 -9CO H16 N3 C11 118.500 3.000 -9CO N3 C11 H17 109.470 3.000 -9CO N3 C11 H18 109.470 3.000 -9CO N3 C11 C12 112.000 3.000 -9CO H17 C11 H18 107.900 3.000 -9CO H17 C11 C12 109.470 3.000 -9CO H18 C11 C12 109.470 3.000 -9CO C11 C12 H19 109.470 3.000 -9CO C11 C12 H20 109.470 3.000 -9CO C11 C12 C13 111.000 3.000 -9CO H19 C12 H20 107.900 3.000 -9CO H19 C12 C13 109.470 3.000 -9CO H20 C12 C13 109.470 3.000 -9CO C12 C13 H21 109.470 3.000 -9CO C12 C13 H22 109.470 3.000 -9CO C12 C13 O3 109.470 3.000 -9CO H21 C13 H22 107.900 3.000 -9CO H21 C13 O3 109.470 3.000 -9CO H22 C13 O3 109.470 3.000 -9CO C13 O3 C19 111.800 3.000 -9CO O3 C19 C30 109.500 3.000 -9CO O3 C19 C18 109.500 3.000 -9CO O3 C19 C20 109.500 3.000 -9CO C18 C19 C20 109.500 3.000 -9CO C30 C19 C18 109.500 3.000 -9CO C30 C19 C20 109.500 3.000 -9CO C19 C30 N5 120.000 3.000 -9CO C19 C30 C31 120.000 3.000 -9CO N5 C30 C31 120.000 3.000 -9CO C30 N5 C34 120.000 3.000 -9CO C30 N5 CO1 120.000 3.000 -9CO C34 N5 CO1 120.000 3.000 -9CO N5 C34 C33 120.000 3.000 -9CO N5 C34 C35 120.000 3.000 -9CO C33 C34 C35 120.000 3.000 -9CO C34 C33 H36 120.000 3.000 -9CO C34 C33 C32 120.000 3.000 -9CO H36 C33 C32 120.000 3.000 -9CO C33 C32 H35 120.000 3.000 -9CO C33 C32 C31 120.000 3.000 -9CO H35 C32 C31 120.000 3.000 -9CO C32 C31 H34 120.000 3.000 -9CO C32 C31 C30 120.000 3.000 -9CO H34 C31 C30 120.000 3.000 -9CO C34 C35 N6 120.000 3.000 -9CO C34 C35 C36 120.000 3.000 -9CO N6 C35 C36 120.000 3.000 -9CO C35 N6 C39 120.000 3.000 -9CO C35 N6 CO1 120.000 3.000 -9CO C39 N6 CO1 120.000 3.000 -9CO N6 C39 H40 120.000 3.000 -9CO N6 C39 C38 120.000 3.000 -9CO H40 C39 C38 120.000 3.000 -9CO C39 C38 H39 120.000 3.000 -9CO C39 C38 C37 120.000 3.000 -9CO H39 C38 C37 120.000 3.000 -9CO C38 C37 H38 120.000 3.000 -9CO C38 C37 C36 120.000 3.000 -9CO H38 C37 C36 120.000 3.000 -9CO C37 C36 H37 120.000 3.000 -9CO C37 C36 C35 120.000 3.000 -9CO H37 C36 C35 120.000 3.000 -9CO N6 CO1 O4 90.000 3.000 -9CO N6 CO1 N7 90.000 3.000 -9CO N6 CO1 N8 90.000 3.000 -9CO N6 CO1 N4 90.000 3.000 -9CO N6 CO1 N5 90.000 3.000 -9CO O4 CO1 N7 90.000 3.000 -9CO O4 CO1 N8 90.000 3.000 -9CO N7 CO1 N8 90.000 3.000 -9CO O4 CO1 N4 90.000 3.000 -9CO N7 CO1 N4 90.000 3.000 -9CO N8 CO1 N4 90.000 3.000 -9CO O4 CO1 N5 90.000 3.000 -9CO N7 CO1 N5 90.000 3.000 -9CO N8 CO1 N5 90.000 3.000 -9CO N4 CO1 N5 90.000 3.000 -9CO CO1 O4 HO4 120.000 3.000 -9CO CO1 N7 C29 120.000 3.000 -9CO CO1 N7 C25 120.000 3.000 -9CO C29 N7 C25 120.000 3.000 -9CO N7 C29 H33 120.000 3.000 -9CO N7 C29 C28 120.000 3.000 -9CO H33 C29 C28 120.000 3.000 -9CO C29 C28 H32 120.000 3.000 -9CO C29 C28 C27 120.000 3.000 -9CO H32 C28 C27 120.000 3.000 -9CO C28 C27 H31 120.000 3.000 -9CO C28 C27 C26 120.000 3.000 -9CO H31 C27 C26 120.000 3.000 -9CO C27 C26 H30 120.000 3.000 -9CO C27 C26 C25 120.000 3.000 -9CO H30 C26 C25 120.000 3.000 -9CO N7 C25 C24 120.000 3.000 -9CO N7 C25 C26 120.000 3.000 -9CO C24 C25 C26 120.000 3.000 -9CO CO1 N8 C24 120.000 3.000 -9CO CO1 N8 C20 120.000 3.000 -9CO C24 N8 C20 120.000 3.000 -9CO N8 C24 C23 120.000 3.000 -9CO N8 C24 C25 120.000 3.000 -9CO C23 C24 C25 120.000 3.000 -9CO C24 C23 H29 120.000 3.000 -9CO C24 C23 C22 120.000 3.000 -9CO H29 C23 C22 120.000 3.000 -9CO C23 C22 H28 120.000 3.000 -9CO C23 C22 C21 120.000 3.000 -9CO H28 C22 C21 120.000 3.000 -9CO C22 C21 H27 120.000 3.000 -9CO C22 C21 C20 120.000 3.000 -9CO H27 C21 C20 120.000 3.000 -9CO N8 C20 C19 120.000 3.000 -9CO N8 C20 C21 120.000 3.000 -9CO C19 C20 C21 120.000 3.000 -9CO CO1 N4 C14 120.000 3.000 -9CO CO1 N4 C18 120.000 3.000 -9CO C14 N4 C18 120.000 3.000 -9CO N4 C14 H23 120.000 3.000 -9CO N4 C14 C15 120.000 3.000 -9CO H23 C14 C15 120.000 3.000 -9CO N4 C18 C17 120.000 3.000 -9CO N4 C18 C19 120.000 3.000 -9CO C17 C18 C19 120.000 3.000 -9CO C18 C17 H26 120.000 3.000 -9CO C18 C17 C16 120.000 3.000 -9CO H26 C17 C16 120.000 3.000 -9CO C17 C16 H25 120.000 3.000 -9CO C17 C16 C15 120.000 3.000 -9CO H25 C16 C15 120.000 3.000 -9CO C16 C15 H24 120.000 3.000 -9CO C16 C15 C14 120.000 3.000 -9CO H24 C15 C14 120.000 3.000 +9CO O2 C10 N3 121.672 1.50 +9CO O2 C10 C9 121.605 1.50 +9CO N3 C10 C9 116.724 2.00 +9CO C10 C9 C8 112.779 1.69 +9CO C10 C9 H1 108.933 1.50 +9CO C10 C9 H2 108.933 1.50 +9CO C8 C9 H1 108.951 1.50 +9CO C8 C9 H2 108.951 1.50 +9CO H1 C9 H2 107.827 1.56 +9CO C9 C8 C7 113.986 3.00 +9CO C9 C8 H3 108.843 1.50 +9CO C9 C8 H4 108.843 1.50 +9CO C7 C8 H3 108.606 1.80 +9CO C7 C8 H4 108.606 1.80 +9CO H3 C8 H4 107.566 1.82 +9CO C8 C7 C6 112.579 3.00 +9CO C8 C7 H5 108.661 1.50 +9CO C8 C7 H6 108.661 1.50 +9CO C6 C7 H5 109.093 1.50 +9CO C6 C7 H6 109.093 1.50 +9CO H5 C7 H6 107.572 1.94 +9CO C7 C6 C4 114.367 3.00 +9CO C7 C6 H7 108.645 1.50 +9CO C7 C6 H8 108.645 1.50 +9CO C4 C6 H7 108.636 1.50 +9CO C4 C6 H8 108.636 1.50 +9CO H7 C6 H8 107.591 1.50 +9CO C6 C4 C3 115.638 3.00 +9CO C6 C4 S1 112.468 3.00 +9CO C6 C4 H9 107.958 1.50 +9CO C3 C4 S1 104.439 3.00 +9CO C3 C4 H9 108.008 1.50 +9CO S1 C4 H9 107.905 1.50 +9CO C4 S1 C5 89.912 3.00 +9CO S1 C5 C2 106.405 3.00 +9CO S1 C5 H10 110.460 1.50 +9CO S1 C5 H11 110.460 1.50 +9CO C2 C5 H10 110.391 1.50 +9CO C2 C5 H11 110.391 1.50 +9CO H10 C5 H11 108.555 1.50 +9CO C3 C2 C5 108.476 3.00 +9CO C3 C2 N1 102.833 1.50 +9CO C3 C2 H12 110.728 1.50 +9CO C5 C2 N1 114.000 3.00 +9CO C5 C2 H12 110.608 1.50 +9CO N1 C2 H12 110.185 1.50 +9CO C1 N1 C2 113.758 1.58 +9CO C1 N1 H13 121.984 3.00 +9CO C2 N1 H13 124.258 3.00 +9CO N2 C1 O1 125.896 1.55 +9CO N2 C1 N1 108.208 1.50 +9CO O1 C1 N1 125.896 1.55 +9CO C3 N2 C1 113.758 1.58 +9CO C3 N2 H14 124.258 3.00 +9CO C1 N2 H14 121.984 3.00 +9CO C4 C3 N2 114.000 3.00 +9CO C4 C3 C2 108.461 1.50 +9CO C4 C3 H15 110.742 1.50 +9CO N2 C3 C2 102.833 1.50 +9CO N2 C3 H15 110.185 1.50 +9CO C2 C3 H15 110.728 1.50 +9CO C11 N3 C10 124.354 3.00 +9CO C11 N3 H16 118.140 3.00 +9CO C10 N3 H16 117.506 3.00 +9CO C12 C11 N3 113.584 1.76 +9CO C12 C11 H17 109.054 1.50 +9CO C12 C11 H18 109.054 1.50 +9CO N3 C11 H17 108.989 1.50 +9CO N3 C11 H18 108.989 1.50 +9CO H17 C11 H18 107.932 1.94 +9CO C13 C12 C11 113.436 2.02 +9CO C13 C12 H19 109.008 1.50 +9CO C13 C12 H20 109.008 1.50 +9CO C11 C12 H19 108.742 1.50 +9CO C11 C12 H20 108.742 1.50 +9CO H19 C12 H20 107.742 1.50 +9CO C12 C13 O3 109.992 3.00 +9CO C12 C13 H21 109.843 1.50 +9CO C12 C13 H22 109.843 1.50 +9CO O3 C13 H21 109.631 1.50 +9CO O3 C13 H22 109.631 1.50 +9CO H21 C13 H22 108.496 1.95 +9CO N4 C14 C15 123.640 1.50 +9CO N4 C14 H23 117.911 1.50 +9CO C15 C14 H23 118.449 1.50 +9CO C14 C15 C16 118.441 1.50 +9CO C14 C15 H24 120.712 1.50 +9CO C16 C15 H24 120.847 1.50 +9CO C15 C16 C17 119.059 1.50 +9CO C15 C16 H25 120.486 1.50 +9CO C17 C16 H25 120.455 1.50 +9CO C18 C17 C16 118.804 1.50 +9CO C18 C17 H26 120.556 1.50 +9CO C16 C17 H26 120.639 1.50 +9CO N4 C18 C19 115.416 3.00 +9CO N4 C18 C17 122.381 1.50 +9CO C19 C18 C17 122.203 3.00 +9CO C20 C19 C18 110.902 3.00 +9CO C20 C19 O3 108.747 1.99 +9CO C20 C19 C30 110.902 3.00 +9CO C18 C19 O3 108.747 1.99 +9CO C18 C19 C30 110.902 3.00 +9CO O3 C19 C30 108.747 1.99 +9CO N8 C20 C21 121.490 1.50 +9CO N8 C20 C19 115.862 3.00 +9CO C21 C20 C19 122.648 3.00 +9CO C22 C21 C20 118.832 1.50 +9CO C22 C21 H27 120.625 1.50 +9CO C20 C21 H27 120.543 1.50 +9CO C23 C22 C21 119.403 1.50 +9CO C23 C22 H28 120.223 1.50 +9CO C21 C22 H28 120.379 1.50 +9CO C24 C23 C22 119.040 1.50 +9CO C24 C23 H29 120.377 1.50 +9CO C22 C23 H29 120.583 1.50 +9CO C25 C24 C23 121.622 1.50 +9CO C25 C24 N8 116.183 1.50 +9CO C23 C24 N8 122.196 1.50 +9CO C26 C25 N7 122.085 1.50 +9CO C26 C25 C24 121.334 1.50 +9CO N7 C25 C24 116.581 1.50 +9CO C27 C26 C25 119.060 1.50 +9CO C27 C26 H30 120.573 1.50 +9CO C25 C26 H30 120.367 1.50 +9CO C28 C27 C26 119.277 1.50 +9CO C28 C27 H31 120.455 1.50 +9CO C26 C27 H31 120.268 1.50 +9CO C27 C28 C29 118.494 1.50 +9CO C27 C28 H32 120.818 1.50 +9CO C29 C28 H32 120.683 1.50 +9CO C28 C29 N7 123.665 1.50 +9CO C28 C29 H33 118.470 1.50 +9CO N7 C29 H33 117.868 1.86 +9CO C19 C30 N5 115.862 3.00 +9CO C19 C30 C31 122.648 3.00 +9CO N5 C30 C31 121.490 1.50 +9CO C30 C31 C32 118.832 1.50 +9CO C30 C31 H34 120.543 1.50 +9CO C32 C31 H34 120.625 1.50 +9CO C31 C32 C33 119.403 1.50 +9CO C31 C32 H35 120.379 1.50 +9CO C33 C32 H35 120.223 1.50 +9CO C34 C33 C32 119.040 1.50 +9CO C34 C33 H36 120.377 1.50 +9CO C32 C33 H36 120.583 1.50 +9CO C35 C34 N5 116.183 1.50 +9CO C35 C34 C33 121.622 1.50 +9CO N5 C34 C33 122.196 1.50 +9CO N6 C35 C36 122.085 1.50 +9CO N6 C35 C34 116.581 1.50 +9CO C36 C35 C34 121.334 1.50 +9CO C37 C36 C35 119.060 1.50 +9CO C37 C36 H37 120.573 1.50 +9CO C35 C36 H37 120.367 1.50 +9CO C38 C37 C36 119.277 1.50 +9CO C38 C37 H38 120.455 1.50 +9CO C36 C37 H38 120.268 1.50 +9CO C39 C38 C37 118.494 1.50 +9CO C39 C38 H39 120.683 1.50 +9CO C37 C38 H39 120.818 1.50 +9CO C38 C39 N6 123.665 1.50 +9CO C38 C39 H40 118.470 1.50 +9CO N6 C39 H40 117.868 1.86 +9CO C14 N4 C18 117.675 1.50 +9CO C30 N5 C34 119.035 1.50 +9CO C39 N6 C35 117.421 1.50 +9CO C29 N7 C25 117.421 1.50 +9CO C24 N8 C20 119.035 1.50 +9CO C19 O3 C13 116.683 2.75 +9CO O4 CO1 N4 81.786 5.0 +9CO O4 CO1 N5 135.584 5.0 +9CO O4 CO1 N6 81.786 5.0 +9CO O4 CO1 N7 81.785 5.0 +9CO O4 CO1 N8 135.586 5.0 +9CO N4 CO1 N5 81.786 5.0 +9CO N4 CO1 N6 135.584 5.0 +9CO N4 CO1 N7 135.586 5.0 +9CO N4 CO1 N8 81.785 5.0 +9CO N5 CO1 N6 81.786 5.0 +9CO N5 CO1 N7 135.586 5.0 +9CO N5 CO1 N8 81.785 5.0 +9CO N6 CO1 N7 81.785 5.0 +9CO N6 CO1 N8 135.586 5.0 +9CO N7 CO1 N8 81.793 5.0 loop_ _chem_comp_tor.comp_id @@ -553,67 +640,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9CO var_1 O1 C1 N1 C2 180.000 20.000 2 -9CO var_2 O1 C1 N2 C3 180.000 20.000 2 -9CO var_3 C1 N2 C3 C4 0.000 20.000 3 -9CO var_4 N2 C3 C2 C5 180.000 20.000 3 -9CO var_5 C3 C2 N1 C1 0.000 20.000 3 -9CO var_6 C3 C2 C5 S1 180.000 20.000 3 -9CO var_7 C2 C5 S1 C4 42.192 20.000 3 -9CO var_8 N2 C3 C4 C6 180.000 20.000 3 -9CO var_9 C3 C4 S1 C5 -43.987 20.000 3 -9CO var_10 C3 C4 C6 C7 180.000 20.000 3 -9CO var_11 C4 C6 C7 C8 180.000 20.000 3 -9CO var_12 C6 C7 C8 C9 180.000 20.000 3 -9CO var_13 C7 C8 C9 C10 180.000 20.000 3 -9CO var_14 C8 C9 C10 N3 180.000 20.000 3 -9CO var_15 C9 C10 N3 C11 180.000 20.000 2 -9CO var_16 C10 N3 C11 C12 0.000 20.000 3 -9CO var_17 N3 C11 C12 C13 180.000 20.000 3 -9CO var_18 C11 C12 C13 O3 180.000 20.000 3 -9CO var_19 C12 C13 O3 C19 133.543 20.000 3 -9CO var_20 C13 O3 C19 C30 168.542 20.000 3 -9CO var_21 O3 C19 C20 N8 168.815 20.000 3 -9CO var_22 O3 C19 C30 N5 177.807 20.000 3 -9CO CONST_1 C19 C30 C31 C32 0.000 0.000 0 -9CO CONST_2 C19 C30 N5 C34 0.000 0.000 0 -9CO CONST_3 C30 N5 C34 C35 0.000 0.000 0 -9CO CONST_4 N5 C34 C33 C32 0.000 0.000 0 -9CO CONST_5 C34 C33 C32 C31 0.000 0.000 0 -9CO CONST_6 C33 C32 C31 C30 0.000 0.000 0 -9CO CONST_7 N5 C34 C35 N6 0.000 0.000 0 -9CO CONST_8 C34 C35 C36 C37 0.000 0.000 0 -9CO CONST_9 C34 C35 N6 CO1 0.000 0.000 0 -9CO CONST_10 C35 N6 C39 C38 0.000 0.000 0 -9CO CONST_11 N6 C39 C38 C37 0.000 0.000 0 -9CO CONST_12 C39 C38 C37 C36 0.000 0.000 0 -9CO CONST_13 C38 C37 C36 C35 0.000 0.000 0 -9CO var_23 C35 N6 CO1 N4 -76.662 20.000 3 -9CO CONST_14 N6 CO1 N5 C30 -172.047 0.000 0 -9CO var_24 N6 CO1 O4 HO4 180.000 20.000 3 -9CO var_25 N6 CO1 N7 C25 -140.562 20.000 3 -9CO CONST_15 CO1 N7 C29 C28 0.000 0.000 0 -9CO CONST_16 N7 C29 C28 C27 0.000 0.000 0 -9CO CONST_17 C29 C28 C27 C26 0.000 0.000 0 -9CO CONST_18 C28 C27 C26 C25 0.000 0.000 0 -9CO CONST_19 CO1 N7 C25 C24 0.000 0.000 0 -9CO CONST_20 N7 C25 C26 C27 0.000 0.000 0 -9CO var_26 N6 CO1 N8 C20 -98.216 20.000 3 -9CO CONST_21 CO1 N8 C24 C23 0.000 0.000 0 -9CO CONST_22 N8 C24 C25 N7 0.000 0.000 0 -9CO CONST_23 N8 C24 C23 C22 0.000 0.000 0 -9CO CONST_24 C24 C23 C22 C21 0.000 0.000 0 -9CO CONST_25 C23 C22 C21 C20 0.000 0.000 0 -9CO CONST_26 CO1 N8 C20 C19 0.000 0.000 0 -9CO CONST_27 N8 C20 C21 C22 0.000 0.000 0 -9CO var_27 N6 CO1 N4 C18 113.883 20.000 3 -9CO CONST_28 CO1 N4 C14 C15 0.000 0.000 0 -9CO CONST_29 N4 C14 C15 C16 0.000 0.000 0 -9CO CONST_30 CO1 N4 C18 C17 0.000 0.000 0 -9CO var_28 N4 C18 C19 O3 -173.673 20.000 3 -9CO CONST_31 N4 C18 C17 C16 0.000 0.000 0 -9CO CONST_32 C18 C17 C16 C15 0.000 0.000 0 -9CO CONST_33 C17 C16 C15 C14 0.000 0.000 0 +9CO sp2_sp2_117 C9 C10 N3 C11 180.000 5.0 2 +9CO sp2_sp2_120 O2 C10 N3 H16 180.000 5.0 2 +9CO sp2_sp3_32 O2 C10 C9 C8 120.000 20.0 6 +9CO sp2_sp2_21 N2 C1 N1 C2 0.000 5.0 1 +9CO sp2_sp2_24 O1 C1 N1 H13 0.000 5.0 1 +9CO sp2_sp2_17 N1 C1 N2 C3 0.000 5.0 1 +9CO sp2_sp2_20 O1 C1 N2 H14 0.000 5.0 1 +9CO sp2_sp3_2 C1 N2 C3 C4 120.000 20.0 6 +9CO sp2_sp3_26 C10 N3 C11 C12 120.000 20.0 6 +9CO sp3_sp3_46 N3 C11 C12 C13 180.000 10.0 3 +9CO sp3_sp3_34 C11 C12 C13 O3 180.000 10.0 3 +9CO sp3_sp3_43 C12 C13 O3 C19 180.000 10.0 3 +9CO const_101 N4 C14 C15 C16 0.000 0.0 1 +9CO const_104 H23 C14 C15 H24 0.000 0.0 1 +9CO const_sp2_sp2_1 C15 C14 N4 C18 0.000 0.0 1 +9CO const_13 C14 C15 C16 C17 0.000 0.0 1 +9CO const_16 H24 C15 C16 H25 0.000 0.0 1 +9CO const_sp2_sp2_9 C15 C16 C17 C18 0.000 0.0 1 +9CO const_12 H25 C16 C17 H26 0.000 0.0 1 +9CO const_sp2_sp2_5 C16 C17 C18 N4 0.000 0.0 1 +9CO const_sp2_sp2_8 H26 C17 C18 C19 0.000 0.0 1 +9CO sp2_sp3_14 N4 C18 C19 O3 -90.000 20.0 6 +9CO const_sp2_sp2_3 C17 C18 N4 C14 0.000 0.0 1 +9CO sp2_sp3_8 N8 C20 C19 O3 -90.000 20.0 6 +9CO sp2_sp3_21 N5 C30 C19 O3 30.000 20.0 6 +9CO sp3_sp3_31 C20 C19 O3 C13 180.000 10.0 3 +9CO const_97 N8 C20 C21 C22 0.000 0.0 1 +9CO const_100 C19 C20 C21 H27 0.000 0.0 1 +9CO const_25 C21 C20 N8 C24 0.000 0.0 1 +9CO const_37 C20 C21 C22 C23 0.000 0.0 1 +9CO const_40 H27 C21 C22 H28 0.000 0.0 1 +9CO const_33 C21 C22 C23 C24 0.000 0.0 1 +9CO const_36 H28 C22 C23 H29 0.000 0.0 1 +9CO const_29 C22 C23 C24 N8 0.000 0.0 1 +9CO const_32 H29 C23 C24 C25 0.000 0.0 1 +9CO sp2_sp2_93 C23 C24 C25 C26 180.000 5.0 2 +9CO sp2_sp2_96 N8 C24 C25 N7 180.000 5.0 2 +9CO const_27 C23 C24 N8 C20 0.000 0.0 1 +9CO sp3_sp3_55 C7 C8 C9 C10 180.000 10.0 3 +9CO const_41 N7 C25 C26 C27 0.000 0.0 1 +9CO const_44 C24 C25 C26 H30 0.000 0.0 1 +9CO const_91 C26 C25 N7 C29 0.000 0.0 1 +9CO const_45 C25 C26 C27 C28 0.000 0.0 1 +9CO const_48 H30 C26 C27 H31 0.000 0.0 1 +9CO const_49 C26 C27 C28 C29 0.000 0.0 1 +9CO const_52 H31 C27 C28 H32 0.000 0.0 1 +9CO const_53 C27 C28 C29 N7 0.000 0.0 1 +9CO const_56 H32 C28 C29 H33 0.000 0.0 1 +9CO const_57 C28 C29 N7 C25 0.000 0.0 1 +9CO const_113 N5 C30 C31 C32 0.000 0.0 1 +9CO const_116 C19 C30 C31 H34 0.000 0.0 1 +9CO const_59 C31 C30 N5 C34 0.000 0.0 1 +9CO const_71 C30 C31 C32 C33 0.000 0.0 1 +9CO const_74 H34 C31 C32 H35 0.000 0.0 1 +9CO const_67 C31 C32 C33 C34 0.000 0.0 1 +9CO const_70 H35 C32 C33 H36 0.000 0.0 1 +9CO const_63 C32 C33 C34 N5 0.000 0.0 1 +9CO const_66 H36 C33 C34 C35 0.000 0.0 1 +9CO sp2_sp2_109 C33 C34 C35 C36 180.000 5.0 2 +9CO sp2_sp2_112 N5 C34 C35 N6 180.000 5.0 2 +9CO const_61 C33 C34 N5 C30 0.000 0.0 1 +9CO sp3_sp3_64 C6 C7 C8 C9 180.000 10.0 3 +9CO const_105 N6 C35 C36 C37 0.000 0.0 1 +9CO const_108 C34 C35 C36 H37 0.000 0.0 1 +9CO const_75 C36 C35 N6 C39 0.000 0.0 1 +9CO const_87 C35 C36 C37 C38 0.000 0.0 1 +9CO const_90 H37 C36 C37 H38 0.000 0.0 1 +9CO const_83 C36 C37 C38 C39 0.000 0.0 1 +9CO const_86 H38 C37 C38 H39 0.000 0.0 1 +9CO const_79 C37 C38 C39 N6 0.000 0.0 1 +9CO const_82 H39 C38 C39 H40 0.000 0.0 1 +9CO const_77 C38 C39 N6 C35 0.000 0.0 1 +9CO sp3_sp3_73 C4 C6 C7 C8 180.000 10.0 3 +9CO sp3_sp3_82 C3 C4 C6 C7 180.000 10.0 3 +9CO sp3_sp3_14 N2 C3 C4 C6 60.000 10.0 3 +9CO sp3_sp3_92 C6 C4 S1 C5 60.000 10.0 3 +9CO sp3_sp3_28 C2 C5 S1 C4 -60.000 10.0 3 +9CO sp3_sp3_19 C3 C2 C5 S1 60.000 10.0 3 +9CO sp2_sp3_37 C1 N1 C2 C3 0.000 20.0 6 +9CO sp3_sp3_1 C5 C2 C3 C4 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -623,90 +729,151 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -9CO chir_01 C4 C6 S1 C3 positiv -9CO chir_02 C2 C5 N1 C3 positiv -9CO chir_03 C3 C4 C2 N2 positiv -9CO chir_04 C19 C18 C20 C30 positiv +9CO chir_1 C4 S1 C3 C6 positive +9CO chir_2 C2 N1 C5 C3 negative +9CO chir_3 C3 N2 C4 C2 positive +9CO chir_4 C19 O3 C20 C30 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -9CO plan-1 C10 0.020 -9CO plan-1 O2 0.020 -9CO plan-1 C9 0.020 -9CO plan-1 N3 0.020 -9CO plan-1 H16 0.020 -9CO plan-2 N1 0.020 -9CO plan-2 C2 0.020 -9CO plan-2 C1 0.020 -9CO plan-2 H13 0.020 -9CO plan-3 C1 0.020 -9CO plan-3 N1 0.020 -9CO plan-3 O1 0.020 -9CO plan-3 N2 0.020 -9CO plan-3 H13 0.020 -9CO plan-3 H14 0.020 -9CO plan-4 N2 0.020 -9CO plan-4 C1 0.020 -9CO plan-4 C3 0.020 -9CO plan-4 H14 0.020 -9CO plan-5 N3 0.020 -9CO plan-5 C10 0.020 -9CO plan-5 C11 0.020 -9CO plan-5 H16 0.020 -9CO plan-6 C14 0.020 -9CO plan-6 C15 0.020 -9CO plan-6 N4 0.020 -9CO plan-6 H23 0.020 -9CO plan-6 C16 0.020 -9CO plan-6 C17 0.020 -9CO plan-6 C18 0.020 -9CO plan-6 H24 0.020 -9CO plan-6 H25 0.020 -9CO plan-6 H26 0.020 -9CO plan-6 C19 0.020 -9CO plan-6 CO1 0.020 -9CO plan-7 C20 0.020 -9CO plan-7 C19 0.020 -9CO plan-7 C21 0.020 -9CO plan-7 N8 0.020 -9CO plan-7 C22 0.020 -9CO plan-7 C23 0.020 -9CO plan-7 C24 0.020 -9CO plan-7 H27 0.020 -9CO plan-7 H28 0.020 -9CO plan-7 H29 0.020 -9CO plan-7 C25 0.020 -9CO plan-7 CO1 0.020 -9CO plan-7 C26 0.020 -9CO plan-7 N7 0.020 -9CO plan-7 C27 0.020 -9CO plan-7 C28 0.020 -9CO plan-7 C29 0.020 -9CO plan-7 H30 0.020 -9CO plan-7 H31 0.020 -9CO plan-7 H32 0.020 -9CO plan-7 H33 0.020 -9CO plan-8 C30 0.020 -9CO plan-8 C19 0.020 -9CO plan-8 C31 0.020 -9CO plan-8 N5 0.020 -9CO plan-8 C32 0.020 -9CO plan-8 C33 0.020 -9CO plan-8 C34 0.020 -9CO plan-8 H34 0.020 -9CO plan-8 H35 0.020 -9CO plan-8 H36 0.020 -9CO plan-8 C35 0.020 -9CO plan-8 CO1 0.020 -9CO plan-8 C36 0.020 -9CO plan-8 N6 0.020 -9CO plan-8 C37 0.020 -9CO plan-8 C38 0.020 -9CO plan-8 C39 0.020 -9CO plan-8 H37 0.020 -9CO plan-8 H38 0.020 -9CO plan-8 H39 0.020 -9CO plan-8 H40 0.020 +9CO plan-1 C14 0.020 +9CO plan-1 C15 0.020 +9CO plan-1 C16 0.020 +9CO plan-1 C17 0.020 +9CO plan-1 C18 0.020 +9CO plan-1 C19 0.020 +9CO plan-1 H23 0.020 +9CO plan-1 H24 0.020 +9CO plan-1 H25 0.020 +9CO plan-1 H26 0.020 +9CO plan-1 N4 0.020 +9CO plan-2 C19 0.020 +9CO plan-2 C20 0.020 +9CO plan-2 C21 0.020 +9CO plan-2 C22 0.020 +9CO plan-2 C23 0.020 +9CO plan-2 C24 0.020 +9CO plan-2 C25 0.020 +9CO plan-2 H27 0.020 +9CO plan-2 H28 0.020 +9CO plan-2 H29 0.020 +9CO plan-2 N8 0.020 +9CO plan-3 C24 0.020 +9CO plan-3 C25 0.020 +9CO plan-3 C26 0.020 +9CO plan-3 C27 0.020 +9CO plan-3 C28 0.020 +9CO plan-3 C29 0.020 +9CO plan-3 H30 0.020 +9CO plan-3 H31 0.020 +9CO plan-3 H32 0.020 +9CO plan-3 H33 0.020 +9CO plan-3 N7 0.020 +9CO plan-4 C19 0.020 +9CO plan-4 C30 0.020 +9CO plan-4 C31 0.020 +9CO plan-4 C32 0.020 +9CO plan-4 C33 0.020 +9CO plan-4 C34 0.020 +9CO plan-4 C35 0.020 +9CO plan-4 H34 0.020 +9CO plan-4 H35 0.020 +9CO plan-4 H36 0.020 +9CO plan-4 N5 0.020 +9CO plan-5 C34 0.020 +9CO plan-5 C35 0.020 +9CO plan-5 C36 0.020 +9CO plan-5 C37 0.020 +9CO plan-5 C38 0.020 +9CO plan-5 C39 0.020 +9CO plan-5 H37 0.020 +9CO plan-5 H38 0.020 +9CO plan-5 H39 0.020 +9CO plan-5 H40 0.020 +9CO plan-5 N6 0.020 +9CO plan-6 C10 0.020 +9CO plan-6 C9 0.020 +9CO plan-6 N3 0.020 +9CO plan-6 O2 0.020 +9CO plan-7 C1 0.020 +9CO plan-7 C2 0.020 +9CO plan-7 H13 0.020 +9CO plan-7 N1 0.020 +9CO plan-8 C1 0.020 +9CO plan-8 N1 0.020 +9CO plan-8 N2 0.020 +9CO plan-8 O1 0.020 +9CO plan-9 C1 0.020 +9CO plan-9 C3 0.020 +9CO plan-9 H14 0.020 +9CO plan-9 N2 0.020 +9CO plan-10 C10 0.020 +9CO plan-10 C11 0.020 +9CO plan-10 H16 0.020 +9CO plan-10 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9CO ring-1 C2 NO +9CO ring-1 N1 NO +9CO ring-1 C1 NO +9CO ring-1 N2 NO +9CO ring-1 C3 NO +9CO ring-2 C4 NO +9CO ring-2 S1 NO +9CO ring-2 C5 NO +9CO ring-2 C2 NO +9CO ring-2 C3 NO +9CO ring-3 C14 YES +9CO ring-3 C15 YES +9CO ring-3 C16 YES +9CO ring-3 C17 YES +9CO ring-3 C18 YES +9CO ring-3 N4 YES +9CO ring-4 C20 YES +9CO ring-4 C21 YES +9CO ring-4 C22 YES +9CO ring-4 C23 YES +9CO ring-4 C24 YES +9CO ring-4 N8 YES +9CO ring-5 C25 YES +9CO ring-5 C26 YES +9CO ring-5 C27 YES +9CO ring-5 C28 YES +9CO ring-5 C29 YES +9CO ring-5 N7 YES +9CO ring-6 C30 YES +9CO ring-6 C31 YES +9CO ring-6 C32 YES +9CO ring-6 C33 YES +9CO ring-6 C34 YES +9CO ring-6 N5 YES +9CO ring-7 C35 YES +9CO ring-7 C36 YES +9CO ring-7 C37 YES +9CO ring-7 C38 YES +9CO ring-7 C39 YES +9CO ring-7 N6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9CO acedrg 290 "dictionary generator" +9CO acedrg_database 12 "data source" +9CO rdkit 2019.09.1 "Chemoinformatics tool" +9CO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +9CO servalcat 0.4.62 'optimization tool' diff --git a/9/9D7.cif b/9/9D7.cif new file mode 100644 index 0000000000..fdf3bc6455 --- /dev/null +++ b/9/9D7.cif @@ -0,0 +1,571 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9D7 9D7 "[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc" NON-POLYMER 58 39 . + +data_comp_9D7 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9D7 ZN ZN ZN ZN 2.00 21.686 9.441 111.510 +9D7 C2A C2A C CR15 0 18.322 11.535 113.151 +9D7 C3A C3A C CR15 0 18.857 11.013 114.267 +9D7 C1A C1A C CR5 0 19.069 11.083 112.069 +9D7 NA NA N NRD5 0 20.065 10.275 112.549 +9D7 C4A C4A C CR5 0 19.921 10.240 113.900 +9D7 CHA CHA C C 0 18.892 11.353 110.687 +9D7 CHB CHB C C1 0 20.762 9.510 114.802 +9D7 C4D C4D C CR5 0 19.793 11.073 109.628 +9D7 CAI CAI C CR6 0 17.591 11.987 110.291 +9D7 C3D C3D C CR15 0 19.820 11.599 108.342 +9D7 NB NB N NRD5 -1 22.478 8.596 113.260 +9D7 C1B C1B C CR5 0 21.931 8.739 114.497 +9D7 ND ND N NRD5 -1 20.824 10.179 109.743 +9D7 NC NC N NRD5 0 23.285 8.562 110.472 +9D7 CAO CAO C CR16 0 17.452 13.368 110.269 +9D7 CAP CAP C CR16 0 16.500 11.205 109.936 +9D7 C4B C4B C CR5 0 23.572 7.785 113.406 +9D7 C2B C2B C CR15 0 22.663 8.030 115.406 +9D7 C1C C1C C CR5 0 24.216 7.673 110.941 +9D7 C1D C1D C CR5 0 21.455 10.156 108.539 +9D7 C2D C2D C CR15 0 20.846 11.032 107.686 +9D7 C4C C4C C CR5 0 23.397 8.564 109.117 +9D7 CAW CAW C CR16 0 16.250 13.951 109.903 +9D7 CAX CAX C CR16 0 15.300 11.793 109.570 +9D7 C2C C2C C CR15 0 24.882 7.130 109.847 +9D7 C3B C3B C CR15 0 23.676 7.440 114.750 +9D7 CHC CHC C C 0 24.411 7.413 112.322 +9D7 CHD CHD C C1 0 22.600 9.354 108.226 +9D7 C3C C3C C CR15 0 24.366 7.682 108.736 +9D7 CBD CBD C CR16 0 15.177 13.163 109.554 +9D7 CBE CBE C CR6 0 25.671 6.678 112.678 +9D7 CBF CBF C CR16 0 25.681 5.292 112.778 +9D7 CBG CBG C CR16 0 26.855 7.369 112.912 +9D7 CBH CBH C CR16 0 26.835 4.616 113.103 +9D7 CBI CBI C CR16 0 28.011 6.697 113.237 +9D7 CBJ CBJ C CR6 0 28.012 5.313 113.336 +9D7 CBK CBK C C 0 29.277 4.575 113.692 +9D7 OBL OBL O O 0 30.166 4.477 112.811 +9D7 OBM OBM O OC -1 29.372 4.100 114.850 +9D7 H1 H1 H H 0 17.574 12.108 113.109 +9D7 H2 H2 H H 0 18.544 11.160 115.145 +9D7 H3 H3 H H 0 20.517 9.545 115.717 +9D7 H4 H4 H H 0 19.224 12.240 107.992 +9D7 H5 H5 H H 0 18.182 13.914 110.507 +9D7 H6 H6 H H 0 16.576 10.266 109.944 +9D7 H7 H7 H H 0 22.496 7.961 116.332 +9D7 H8 H8 H H 0 21.092 11.211 106.793 +9D7 H9 H9 H H 0 16.167 14.890 109.893 +9D7 H10 H10 H H 0 14.566 11.251 109.331 +9D7 H11 H11 H H 0 25.572 6.488 109.878 +9D7 H12 H12 H H 0 24.338 6.889 115.134 +9D7 H13 H13 H H 0 22.864 9.345 107.315 +9D7 H14 H14 H H 0 24.636 7.489 107.853 +9D7 H15 H15 H H 0 14.359 13.562 109.305 +9D7 H16 H16 H H 0 24.888 4.808 112.622 +9D7 H17 H17 H H 0 26.865 8.309 112.848 +9D7 H18 H18 H H 0 26.824 3.676 113.167 +9D7 H19 H19 H H 0 28.804 7.181 113.394 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9D7 C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C1A C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +9D7 NA N[5a](C[5a]C[5a]C)2{2|H<1>} +9D7 C4A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +9D7 CHA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +9D7 CHB C(C[5a]C[5a]N[5a])2(H) +9D7 C4D C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +9D7 CAI C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +9D7 C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 NB N[5a](C[5a]C[5a]C)2{2|H<1>} +9D7 C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +9D7 ND N[5a](C[5a]C[5a]C)2{2|H<1>} +9D7 NC N[5a](C[5a]C[5a]C)2{2|H<1>} +9D7 CAO C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +9D7 CAP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +9D7 C4B C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +9D7 C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C1C C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +9D7 C1D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +9D7 C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +9D7 CAW C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +9D7 CAX C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +9D7 C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 CHC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +9D7 CHD C(C[5a]C[5a]N[5a])2(H) +9D7 C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +9D7 CBD C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +9D7 CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +9D7 CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9D7 CBG C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9D7 CBH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9D7 CBI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9D7 CBJ C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +9D7 CBK C(C[6a]C[6a]2)(O)2 +9D7 OBL O(CC[6a]O) +9D7 OBM O(CC[6a]O) +9D7 H1 H(C[5a]C[5a]2) +9D7 H2 H(C[5a]C[5a]2) +9D7 H3 H(CC[5a]2) +9D7 H4 H(C[5a]C[5a]2) +9D7 H5 H(C[6a]C[6a]2) +9D7 H6 H(C[6a]C[6a]2) +9D7 H7 H(C[5a]C[5a]2) +9D7 H8 H(C[5a]C[5a]2) +9D7 H9 H(C[6a]C[6a]2) +9D7 H10 H(C[6a]C[6a]2) +9D7 H11 H(C[5a]C[5a]2) +9D7 H12 H(C[5a]C[5a]2) +9D7 H13 H(CC[5a]2) +9D7 H14 H(C[5a]C[5a]2) +9D7 H15 H(C[6a]C[6a]2) +9D7 H16 H(C[6a]C[6a]2) +9D7 H17 H(C[6a]C[6a]2) +9D7 H18 H(C[6a]C[6a]2) +9D7 H19 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9D7 ND ZN SING n 2.09 0.09 2.09 0.09 +9D7 NC ZN SING n 2.09 0.09 2.09 0.09 +9D7 ZN NA SING n 2.09 0.09 2.09 0.09 +9D7 ZN NB SING n 2.09 0.09 2.09 0.09 +9D7 C3D C2D SINGLE y 1.351 0.0167 1.351 0.0167 +9D7 C1D C2D DOUBLE y 1.370 0.0200 1.370 0.0200 +9D7 C4D C3D DOUBLE y 1.383 0.0200 1.383 0.0200 +9D7 C1D CHD SINGLE n 1.434 0.0200 1.434 0.0200 +9D7 C4C CHD DOUBLE n 1.434 0.0200 1.434 0.0200 +9D7 ND C1D SINGLE y 1.353 0.0200 1.353 0.0200 +9D7 C4C C3C SINGLE y 1.370 0.0200 1.370 0.0200 +9D7 C2C C3C DOUBLE y 1.351 0.0167 1.351 0.0167 +9D7 CAP CAX DOUBLE y 1.385 0.0100 1.385 0.0100 +9D7 CAX CBD SINGLE y 1.376 0.0130 1.376 0.0130 +9D7 NC C4C SINGLE y 1.353 0.0200 1.353 0.0200 +9D7 CAI CAP SINGLE y 1.388 0.0127 1.388 0.0127 +9D7 C4D ND SINGLE y 1.359 0.0200 1.359 0.0200 +9D7 CHA C4D SINGLE n 1.402 0.0200 1.402 0.0200 +9D7 CAW CBD DOUBLE y 1.376 0.0130 1.376 0.0130 +9D7 C1C C2C SINGLE y 1.383 0.0200 1.383 0.0200 +9D7 CHA CAI SINGLE n 1.497 0.0112 1.497 0.0112 +9D7 CAI CAO DOUBLE y 1.388 0.0127 1.388 0.0127 +9D7 NC C1C DOUBLE y 1.359 0.0200 1.359 0.0200 +9D7 C1A CHA DOUBLE n 1.402 0.0200 1.402 0.0200 +9D7 CAO CAW SINGLE y 1.385 0.0100 1.385 0.0100 +9D7 C1C CHC SINGLE n 1.402 0.0200 1.402 0.0200 +9D7 C1A NA SINGLE y 1.359 0.0200 1.359 0.0200 +9D7 C2A C1A SINGLE y 1.383 0.0200 1.383 0.0200 +9D7 CHC CBE SINGLE n 1.497 0.0112 1.497 0.0112 +9D7 C4B CHC DOUBLE n 1.402 0.0200 1.402 0.0200 +9D7 CBE CBG SINGLE y 1.390 0.0127 1.390 0.0127 +9D7 CBG CBI DOUBLE y 1.376 0.0160 1.376 0.0160 +9D7 NA C4A DOUBLE y 1.353 0.0200 1.353 0.0200 +9D7 CBE CBF DOUBLE y 1.390 0.0127 1.390 0.0127 +9D7 CBI CBJ SINGLE y 1.388 0.0140 1.388 0.0140 +9D7 C2A C3A DOUBLE y 1.351 0.0167 1.351 0.0167 +9D7 NB C4B SINGLE y 1.359 0.0200 1.359 0.0200 +9D7 NB C1B SINGLE y 1.353 0.0200 1.353 0.0200 +9D7 C4B C3B SINGLE y 1.383 0.0200 1.383 0.0200 +9D7 CBF CBH SINGLE y 1.376 0.0160 1.376 0.0160 +9D7 CBH CBJ DOUBLE y 1.388 0.0140 1.388 0.0140 +9D7 CBJ CBK SINGLE n 1.507 0.0165 1.507 0.0165 +9D7 CBK OBL DOUBLE n 1.255 0.0175 1.255 0.0175 +9D7 C3A C4A SINGLE y 1.370 0.0200 1.370 0.0200 +9D7 C4A CHB SINGLE n 1.434 0.0200 1.434 0.0200 +9D7 CBK OBM SINGLE n 1.255 0.0175 1.255 0.0175 +9D7 CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +9D7 C1B C2B SINGLE y 1.370 0.0200 1.370 0.0200 +9D7 C2B C3B DOUBLE y 1.351 0.0167 1.351 0.0167 +9D7 C2A H1 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 C3A H2 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CHB H3 SINGLE n 1.085 0.0150 0.948 0.0107 +9D7 C3D H4 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CAO H5 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 CAP H6 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 C2B H7 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 C2D H8 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CAW H9 SINGLE n 1.085 0.0150 0.943 0.0175 +9D7 CAX H10 SINGLE n 1.085 0.0150 0.943 0.0175 +9D7 C2C H11 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 C3B H12 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CHD H13 SINGLE n 1.085 0.0150 0.948 0.0107 +9D7 C3C H14 SINGLE n 1.085 0.0150 0.943 0.0139 +9D7 CBD H15 SINGLE n 1.085 0.0150 0.944 0.0170 +9D7 CBF H16 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 CBG H17 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 CBH H18 SINGLE n 1.085 0.0150 0.942 0.0169 +9D7 CBI H19 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9D7 C1A C2A C3A 108.413 3.00 +9D7 C1A C2A H1 125.330 3.00 +9D7 C3A C2A H1 126.258 1.50 +9D7 C2A C3A C4A 107.995 3.00 +9D7 C2A C3A H2 125.406 1.50 +9D7 C4A C3A H2 126.598 1.50 +9D7 CHA C1A NA 122.611 3.00 +9D7 CHA C1A C2A 128.983 3.00 +9D7 NA C1A C2A 108.406 1.50 +9D7 C1A NA C4A 106.135 1.50 +9D7 NA C4A C3A 109.051 2.03 +9D7 NA C4A CHB 122.380 3.00 +9D7 C3A C4A CHB 128.569 3.00 +9D7 C4D CHA CAI 116.754 3.00 +9D7 C4D CHA C1A 126.493 3.00 +9D7 CAI CHA C1A 116.754 3.00 +9D7 C4A CHB C1B 124.237 3.00 +9D7 C4A CHB H3 117.882 3.00 +9D7 C1B CHB H3 117.882 3.00 +9D7 C3D C4D ND 108.406 1.50 +9D7 C3D C4D CHA 128.983 3.00 +9D7 ND C4D CHA 122.611 3.00 +9D7 CAP CAI CHA 120.750 1.50 +9D7 CAP CAI CAO 118.500 1.50 +9D7 CHA CAI CAO 120.750 1.50 +9D7 C2D C3D C4D 108.413 3.00 +9D7 C2D C3D H4 126.258 1.50 +9D7 C4D C3D H4 125.330 3.00 +9D7 C4B NB C1B 106.135 1.50 +9D7 NB C1B CHB 122.380 3.00 +9D7 NB C1B C2B 109.051 2.03 +9D7 CHB C1B C2B 128.569 3.00 +9D7 C1D ND C4D 106.135 1.50 +9D7 C4C NC C1C 106.135 1.50 +9D7 CAI CAO CAW 120.559 1.50 +9D7 CAI CAO H5 119.717 1.50 +9D7 CAW CAO H5 119.724 1.50 +9D7 CAX CAP CAI 120.559 1.50 +9D7 CAX CAP H6 119.724 1.50 +9D7 CAI CAP H6 119.717 1.50 +9D7 CHC C4B NB 122.611 3.00 +9D7 CHC C4B C3B 128.983 3.00 +9D7 NB C4B C3B 108.406 1.50 +9D7 C1B C2B C3B 107.995 3.00 +9D7 C1B C2B H7 126.598 1.50 +9D7 C3B C2B H7 125.406 1.50 +9D7 C2C C1C NC 108.406 1.50 +9D7 C2C C1C CHC 128.983 3.00 +9D7 NC C1C CHC 122.611 3.00 +9D7 C2D C1D CHD 128.569 3.00 +9D7 C2D C1D ND 109.051 2.03 +9D7 CHD C1D ND 122.380 3.00 +9D7 C3D C2D C1D 107.995 3.00 +9D7 C3D C2D H8 125.406 1.50 +9D7 C1D C2D H8 126.598 1.50 +9D7 CHD C4C C3C 128.569 3.00 +9D7 CHD C4C NC 122.380 3.00 +9D7 C3C C4C NC 109.051 2.03 +9D7 CBD CAW CAO 120.230 1.50 +9D7 CBD CAW H9 119.940 1.50 +9D7 CAO CAW H9 119.830 1.50 +9D7 CAP CAX CBD 120.230 1.50 +9D7 CAP CAX H10 119.830 1.50 +9D7 CBD CAX H10 119.940 1.50 +9D7 C3C C2C C1C 108.413 3.00 +9D7 C3C C2C H11 126.258 1.50 +9D7 C1C C2C H11 125.330 3.00 +9D7 C4B C3B C2B 108.413 3.00 +9D7 C4B C3B H12 125.330 3.00 +9D7 C2B C3B H12 126.258 1.50 +9D7 C1C CHC CBE 116.754 3.00 +9D7 C1C CHC C4B 126.493 3.00 +9D7 CBE CHC C4B 116.754 3.00 +9D7 C1D CHD C4C 124.237 3.00 +9D7 C1D CHD H13 117.882 3.00 +9D7 C4C CHD H13 117.882 3.00 +9D7 C4C C3C C2C 107.995 3.00 +9D7 C4C C3C H14 126.598 1.50 +9D7 C2C C3C H14 125.406 1.50 +9D7 CAX CBD CAW 119.922 1.50 +9D7 CAX CBD H15 120.039 1.50 +9D7 CAW CBD H15 120.039 1.50 +9D7 CHC CBE CBG 120.784 1.50 +9D7 CHC CBE CBF 120.784 1.50 +9D7 CBG CBE CBF 118.431 1.50 +9D7 CBE CBF CBH 120.812 1.50 +9D7 CBE CBF H16 119.614 1.50 +9D7 CBH CBF H16 119.574 1.50 +9D7 CBE CBG CBI 120.812 1.50 +9D7 CBE CBG H17 119.614 1.50 +9D7 CBI CBG H17 119.574 1.50 +9D7 CBF CBH CBJ 120.333 1.50 +9D7 CBF CBH H18 119.740 1.50 +9D7 CBJ CBH H18 119.927 1.50 +9D7 CBG CBI CBJ 120.333 1.50 +9D7 CBG CBI H19 119.740 1.50 +9D7 CBJ CBI H19 119.927 1.50 +9D7 CBI CBJ CBH 119.278 1.50 +9D7 CBI CBJ CBK 120.361 1.50 +9D7 CBH CBJ CBK 120.361 1.50 +9D7 CBJ CBK OBL 117.818 1.93 +9D7 CBJ CBK OBM 117.818 1.93 +9D7 OBL CBK OBM 124.364 2.43 +9D7 ND ZN NA 90.000 6.00 +9D7 ND ZN NB 180.000 6.00 +9D7 ND ZN NC 90.000 6.00 +9D7 NA ZN NB 90.000 6.00 +9D7 NA ZN NC 180.00 6.00 +9D7 NB ZN NC 90.000 6.00 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9D7 const_139 C1A C2A C3A C4A 0.000 0.0 1 +9D7 const_142 H1 C2A C3A H2 0.000 0.0 1 +9D7 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +9D7 const_sp2_sp2_4 CHA C1A C2A H1 0.000 0.0 1 +9D7 const_143 C2B C1B NB C4B 0.000 0.0 1 +9D7 const_13 C3B C4B NB C1B 0.000 0.0 1 +9D7 const_23 NB C1B C2B C3B 0.000 0.0 1 +9D7 const_26 CHB C1B C2B H7 0.000 0.0 1 +9D7 const_53 C2D C1D ND C4D 0.000 0.0 1 +9D7 const_117 C2C C1C NC C4C 0.000 0.0 1 +9D7 const_27 C3C C4C NC C1C 0.000 0.0 1 +9D7 const_71 CAI CAO CAW CBD 0.000 0.0 1 +9D7 const_74 H5 CAO CAW H9 0.000 0.0 1 +9D7 const_59 CAI CAP CAX CBD 0.000 0.0 1 +9D7 const_62 H6 CAP CAX H10 0.000 0.0 1 +9D7 const_15 C2B C3B C4B NB 0.000 0.0 1 +9D7 const_18 H12 C3B C4B CHC 0.000 0.0 1 +9D7 sp2_sp2_131 C3B C4B CHC C1C 180.000 5.0 2 +9D7 sp2_sp2_134 NB C4B CHC CBE 180.000 5.0 2 +9D7 const_19 C1B C2B C3B C4B 0.000 0.0 1 +9D7 const_22 H7 C2B C3B H12 0.000 0.0 1 +9D7 const_37 NC C1C C2C C3C 0.000 0.0 1 +9D7 const_40 CHC C1C C2C H11 0.000 0.0 1 +9D7 sp2_sp2_123 C2C C1C CHC CBE 180.000 5.0 2 +9D7 sp2_sp2_126 NC C1C CHC C4B 180.000 5.0 2 +9D7 const_49 ND C1D C2D C3D 0.000 0.0 1 +9D7 const_52 CHD C1D C2D H8 0.000 0.0 1 +9D7 sp2_sp2_95 C2D C1D CHD C4C 180.000 5.0 2 +9D7 sp2_sp2_98 ND C1D CHD H13 180.000 5.0 2 +9D7 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +9D7 const_12 H2 C3A C4A CHB 0.000 0.0 1 +9D7 sp2_sp2_99 C3C C4C CHD C1D 180.000 5.0 2 +9D7 sp2_sp2_102 NC C4C CHD H13 180.000 5.0 2 +9D7 const_29 C2C C3C C4C NC 0.000 0.0 1 +9D7 const_32 H14 C3C C4C CHD 0.000 0.0 1 +9D7 const_67 CAO CAW CBD CAX 0.000 0.0 1 +9D7 const_70 H9 CAW CBD H15 0.000 0.0 1 +9D7 const_63 CAP CAX CBD CAW 0.000 0.0 1 +9D7 const_66 H10 CAX CBD H15 0.000 0.0 1 +9D7 const_33 C1C C2C C3C C4C 0.000 0.0 1 +9D7 const_36 H11 C2C C3C H14 0.000 0.0 1 +9D7 sp2_sp2_127 CBG CBE CHC C1C 180.000 5.0 2 +9D7 sp2_sp2_130 CBF CBE CHC C4B 180.000 5.0 2 +9D7 const_sp2_sp2_5 C2A C1A NA C4A 0.000 0.0 1 +9D7 sp2_sp2_119 C2A C1A CHA C4D 180.000 5.0 2 +9D7 sp2_sp2_122 NA C1A CHA CAI 180.000 5.0 2 +9D7 const_135 CBG CBE CBF CBH 0.000 0.0 1 +9D7 const_138 CHC CBE CBF H16 0.000 0.0 1 +9D7 const_75 CBF CBE CBG CBI 0.000 0.0 1 +9D7 const_78 CHC CBE CBG H17 0.000 0.0 1 +9D7 const_91 CBE CBF CBH CBJ 0.000 0.0 1 +9D7 const_94 H16 CBF CBH H18 0.000 0.0 1 +9D7 const_79 CBE CBG CBI CBJ 0.000 0.0 1 +9D7 const_82 H17 CBG CBI H19 0.000 0.0 1 +9D7 const_87 CBF CBH CBJ CBI 0.000 0.0 1 +9D7 const_90 H18 CBH CBJ CBK 0.000 0.0 1 +9D7 const_83 CBG CBI CBJ CBH 0.000 0.0 1 +9D7 const_86 H19 CBI CBJ CBK 0.000 0.0 1 +9D7 sp2_sp2_145 CBI CBJ CBK OBL 180.000 5.0 2 +9D7 sp2_sp2_148 CBH CBJ CBK OBM 180.000 5.0 2 +9D7 const_sp2_sp2_7 C3A C4A NA C1A 0.000 0.0 1 +9D7 sp2_sp2_149 C3A C4A CHB C1B 180.000 5.0 2 +9D7 sp2_sp2_152 NA C4A CHB H3 180.000 5.0 2 +9D7 sp2_sp2_105 C3D C4D CHA CAI 180.000 5.0 2 +9D7 sp2_sp2_108 ND C4D CHA C1A 180.000 5.0 2 +9D7 sp2_sp2_109 CAP CAI CHA C4D 180.000 5.0 2 +9D7 sp2_sp2_112 CAO CAI CHA C1A 180.000 5.0 2 +9D7 sp2_sp2_153 C2B C1B CHB C4A 180.000 5.0 2 +9D7 sp2_sp2_156 NB C1B CHB H3 180.000 5.0 2 +9D7 const_103 C3D C4D ND C1D 0.000 0.0 1 +9D7 const_41 C2D C3D C4D ND 0.000 0.0 1 +9D7 const_44 H4 C3D C4D CHA 0.000 0.0 1 +9D7 const_113 CAP CAI CAO CAW 0.000 0.0 1 +9D7 const_116 CHA CAI CAO H5 0.000 0.0 1 +9D7 const_55 CAO CAI CAP CAX 0.000 0.0 1 +9D7 const_58 CHA CAI CAP H6 0.000 0.0 1 +9D7 const_45 C1D C2D C3D C4D 0.000 0.0 1 +9D7 const_48 H8 C2D C3D H4 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9D7 plan-1 C1A 0.020 +9D7 plan-1 C2A 0.020 +9D7 plan-1 C3A 0.020 +9D7 plan-1 C4A 0.020 +9D7 plan-1 CHA 0.020 +9D7 plan-1 CHB 0.020 +9D7 plan-1 H1 0.020 +9D7 plan-1 H2 0.020 +9D7 plan-1 NA 0.020 +9D7 plan-2 C1B 0.020 +9D7 plan-2 C2B 0.020 +9D7 plan-2 C3B 0.020 +9D7 plan-2 C4B 0.020 +9D7 plan-2 CHB 0.020 +9D7 plan-2 CHC 0.020 +9D7 plan-2 H12 0.020 +9D7 plan-2 H7 0.020 +9D7 plan-2 NB 0.020 +9D7 plan-3 C1D 0.020 +9D7 plan-3 C2D 0.020 +9D7 plan-3 C3D 0.020 +9D7 plan-3 C4D 0.020 +9D7 plan-3 CHA 0.020 +9D7 plan-3 CHD 0.020 +9D7 plan-3 H4 0.020 +9D7 plan-3 H8 0.020 +9D7 plan-3 ND 0.020 +9D7 plan-4 C1C 0.020 +9D7 plan-4 C2C 0.020 +9D7 plan-4 C3C 0.020 +9D7 plan-4 C4C 0.020 +9D7 plan-4 CHC 0.020 +9D7 plan-4 CHD 0.020 +9D7 plan-4 H11 0.020 +9D7 plan-4 H14 0.020 +9D7 plan-4 NC 0.020 +9D7 plan-5 CAI 0.020 +9D7 plan-5 CAO 0.020 +9D7 plan-5 CAP 0.020 +9D7 plan-5 CAW 0.020 +9D7 plan-5 CAX 0.020 +9D7 plan-5 CBD 0.020 +9D7 plan-5 CHA 0.020 +9D7 plan-5 H10 0.020 +9D7 plan-5 H15 0.020 +9D7 plan-5 H5 0.020 +9D7 plan-5 H6 0.020 +9D7 plan-5 H9 0.020 +9D7 plan-6 CBE 0.020 +9D7 plan-6 CBF 0.020 +9D7 plan-6 CBG 0.020 +9D7 plan-6 CBH 0.020 +9D7 plan-6 CBI 0.020 +9D7 plan-6 CBJ 0.020 +9D7 plan-6 CBK 0.020 +9D7 plan-6 CHC 0.020 +9D7 plan-6 H16 0.020 +9D7 plan-6 H17 0.020 +9D7 plan-6 H18 0.020 +9D7 plan-6 H19 0.020 +9D7 plan-7 C1A 0.020 +9D7 plan-7 C4D 0.020 +9D7 plan-7 CAI 0.020 +9D7 plan-7 CHA 0.020 +9D7 plan-8 C1B 0.020 +9D7 plan-8 C4A 0.020 +9D7 plan-8 CHB 0.020 +9D7 plan-8 H3 0.020 +9D7 plan-9 C1C 0.020 +9D7 plan-9 C4B 0.020 +9D7 plan-9 CBE 0.020 +9D7 plan-9 CHC 0.020 +9D7 plan-10 C1D 0.020 +9D7 plan-10 C4C 0.020 +9D7 plan-10 CHD 0.020 +9D7 plan-10 H13 0.020 +9D7 plan-11 CBJ 0.020 +9D7 plan-11 CBK 0.020 +9D7 plan-11 OBL 0.020 +9D7 plan-11 OBM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9D7 ring-1 C2A YES +9D7 ring-1 C3A YES +9D7 ring-1 C1A YES +9D7 ring-1 NA YES +9D7 ring-1 C4A YES +9D7 ring-2 NB YES +9D7 ring-2 C1B YES +9D7 ring-2 C4B YES +9D7 ring-2 C2B YES +9D7 ring-2 C3B YES +9D7 ring-3 C4D YES +9D7 ring-3 C3D YES +9D7 ring-3 ND YES +9D7 ring-3 C1D YES +9D7 ring-3 C2D YES +9D7 ring-4 NC YES +9D7 ring-4 C1C YES +9D7 ring-4 C4C YES +9D7 ring-4 C2C YES +9D7 ring-4 C3C YES +9D7 ring-5 CAI YES +9D7 ring-5 CAO YES +9D7 ring-5 CAP YES +9D7 ring-5 CAW YES +9D7 ring-5 CAX YES +9D7 ring-5 CBD YES +9D7 ring-6 CBE YES +9D7 ring-6 CBF YES +9D7 ring-6 CBG YES +9D7 ring-6 CBH YES +9D7 ring-6 CBI YES +9D7 ring-6 CBJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9D7 acedrg 290 "dictionary generator" +9D7 acedrg_database 12 "data source" +9D7 rdkit 2019.09.1 "Chemoinformatics tool" +9D7 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +9D7 servalcat 0.4.62 'optimization tool' diff --git a/9/9QQ.cif b/9/9QQ.cif new file mode 100644 index 0000000000..91e4889108 --- /dev/null +++ b/9/9QQ.cif @@ -0,0 +1,1221 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9QQ 9QQ " 6-hydroxybenzimidazolyl-norcobamide" NON-POLYMER 170 88 . + +data_comp_9QQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9QQ CO CO CO CO 1.00 -7.265 -13.911 -10.845 +9QQ N21 N21 N NRD5 -1 -7.117 -15.184 -9.463 +9QQ N22 N22 N NRD5 0 -5.577 -13.164 -10.276 +9QQ N23 N23 N NRD5 0 -7.816 -12.362 -11.794 +9QQ N24 N24 N NRD5 0 -8.764 -14.865 -11.587 +9QQ C1 C1 C CT 0 -8.476 -15.757 -9.284 +9QQ C20 C20 C CH3 0 -9.224 -14.547 -8.691 +9QQ C2 C2 C CT 0 -8.034 -17.018 -8.336 +9QQ C25 C25 C CH3 0 -9.238 -17.545 -7.521 +9QQ C26 C26 C CH2 0 -7.419 -18.261 -9.097 +9QQ C27 C27 C C 0 -6.798 -19.402 -8.296 +9QQ O28 O28 O O 0 -7.527 -20.258 -7.781 +9QQ N29 N29 N NH2 0 -5.471 -19.488 -8.202 +9QQ C3 C3 C CH1 0 -6.867 -16.367 -7.482 +9QQ C30 C30 C CH2 0 -7.151 -15.787 -6.056 +9QQ C31 C31 C CH2 0 -6.662 -16.633 -4.872 +9QQ C32 C32 C C 0 -7.160 -16.137 -3.528 +9QQ O34 O34 O O 0 -8.253 -16.527 -3.101 +9QQ N33 N33 N NH2 0 -6.400 -15.292 -2.841 +9QQ C4 C4 C CR5 0 -6.256 -15.369 -8.479 +9QQ C5 C5 C C 0 -5.002 -14.698 -8.524 +9QQ C35 C35 C CH3 0 -4.100 -14.674 -7.292 +9QQ C6 C6 C CR5 0 -4.632 -13.976 -9.678 +9QQ C7 C7 C CT 0 -3.344 -13.957 -10.538 +9QQ C36 C36 C CH3 0 -2.003 -14.189 -9.799 +9QQ C37 C37 C CH2 0 -3.494 -15.041 -11.670 +9QQ C38 C38 C C 0 -3.475 -16.508 -11.271 +9QQ O39 O39 O O 0 -4.506 -17.012 -10.813 +9QQ N40 N40 N NH2 0 -2.360 -17.222 -11.422 +9QQ C8 C8 C CH1 0 -3.459 -12.524 -11.178 +9QQ C41 C41 C CH2 0 -2.760 -11.285 -10.540 +9QQ C42 C42 C CH2 0 -3.212 -10.749 -9.172 +9QQ C43 C43 C C 0 -2.395 -9.561 -8.699 +9QQ O44 O44 O O 0 -2.692 -8.425 -9.084 +9QQ N45 N45 N NH2 0 -1.374 -9.777 -7.877 +9QQ C9 C9 C CR5 0 -4.967 -12.323 -11.152 +9QQ C10 C10 C C1 0 -5.641 -11.415 -11.953 +9QQ C11 C11 C CR5 0 -7.013 -11.346 -12.156 +9QQ C12 C12 C CT 0 -7.797 -10.186 -12.781 +9QQ C46 C46 C CH3 0 -7.409 -10.019 -14.267 +9QQ C47 C47 C CH3 0 -7.482 -8.861 -12.046 +9QQ C13 C13 C CH1 0 -9.255 -10.732 -12.644 +9QQ C48 C48 C CH2 0 -10.278 -10.289 -11.562 +9QQ C49 C49 C CH2 0 -10.007 -10.546 -10.070 +9QQ C50 C50 C C 0 -10.484 -9.437 -9.150 +9QQ O51 O51 O O 0 -11.681 -9.371 -8.846 +9QQ N52 N52 N NH2 0 -9.597 -8.560 -8.693 +9QQ C14 C14 C CR5 0 -8.948 -12.228 -12.520 +9QQ C15 C15 C C 0 -9.584 -13.326 -13.079 +9QQ C53 C53 C CH3 0 -9.954 -13.285 -14.559 +9QQ C16 C16 C CR5 0 -9.771 -14.508 -12.337 +9QQ C17 C17 C CT 0 -10.951 -15.496 -12.201 +9QQ C54 C54 C CH3 0 -11.094 -16.295 -13.529 +9QQ C55 C55 C CH2 0 -12.309 -14.780 -11.920 +9QQ C56 C56 C CH2 0 -12.372 -13.668 -10.853 +9QQ C57 C57 C C 0 -13.737 -13.032 -10.675 +9QQ O58 O58 O O 0 -14.766 -13.732 -10.690 +9QQ N59 N59 N NH1 0 -13.779 -11.701 -10.476 +9QQ C18 C18 C CH1 0 -10.497 -16.401 -10.980 +9QQ C60 C60 C CH2 0 -10.811 -17.922 -10.998 +9QQ C61 C61 C C 0 -12.284 -18.259 -10.782 +9QQ O63 O63 O O 0 -12.828 -18.003 -9.701 +9QQ N62 N62 N NH2 0 -12.951 -18.843 -11.777 +9QQ C19 C19 C CH1 0 -8.999 -16.042 -10.716 +9QQ C1P C1P C CH2 0 -15.004 -10.915 -10.304 +9QQ C2P C2P C CH2 0 -15.496 -10.889 -8.878 +9QQ O3 O3 O O2 0 -14.723 -9.963 -8.114 +9QQ O4 O4 O OP -1 -16.638 -9.111 -6.689 +9QQ O5 O5 O O 0 -14.232 -8.386 -6.252 +9QQ P P P P 0 -15.187 -9.456 -6.662 +9QQ O2 O2 O O2 0 -15.011 -10.782 -5.765 +9QQ C3R C3R C CH1 0 -13.734 -11.282 -5.369 +9QQ C2R C2R C CH1 0 -13.643 -11.555 -3.856 +9QQ O7R O7R O OH1 0 -14.426 -10.640 -3.113 +9QQ C1R C1R C CH1 0 -14.128 -12.997 -3.738 +9QQ O6R O6R O O2 0 -13.876 -13.618 -5.001 +9QQ C4R C4R C CH1 0 -13.504 -12.656 -6.012 +9QQ C5R C5R C CH2 0 -12.099 -12.968 -6.490 +9QQ O8R O8R O OH1 0 -11.671 -12.074 -7.503 +9QQ N1B N1B N NR5 0 -15.538 -13.152 -3.395 +9QQ C8B C8B C CR56 0 -16.056 -13.277 -2.118 +9QQ C2B C2B C CR15 0 -16.597 -13.199 -4.241 +9QQ N3B N3B N NRD5 0 -17.748 -13.346 -3.628 +9QQ C9B C9B C CR56 0 -17.443 -13.399 -2.273 +9QQ C4B C4B C CR16 0 -18.270 -13.543 -1.162 +9QQ C5B C5B C CR16 0 -17.691 -13.563 0.078 +9QQ C6B C6B C CR6 0 -16.302 -13.442 0.236 +9QQ C7B C7B C CR16 0 -15.471 -13.298 -0.854 +9QQ O6M O6M O OH1 0 -15.708 -13.461 1.473 +9QQ H1 H1 H H 0 -8.803 -14.253 -7.870 +9QQ H2 H2 H H 0 -10.145 -14.789 -8.485 +9QQ H3 H3 H H 0 -9.222 -13.798 -9.316 +9QQ H4 H4 H H 0 -9.720 -16.810 -7.105 +9QQ H5 H5 H H 0 -8.926 -18.149 -6.822 +9QQ H6 H6 H H 0 -9.849 -18.027 -8.103 +9QQ H7 H7 H H 0 -8.131 -18.664 -9.654 +9QQ H8 H8 H H 0 -6.733 -17.926 -9.727 +9QQ H9 H9 H H 0 -5.101 -20.157 -7.750 +9QQ H10 H10 H H 0 -4.947 -18.876 -8.579 +9QQ H11 H11 H H 0 -6.145 -17.027 -7.390 +9QQ H12 H12 H H 0 -8.114 -15.644 -5.950 +9QQ H13 H13 H H 0 -6.736 -14.903 -5.988 +9QQ H14 H14 H H 0 -5.694 -16.634 -4.868 +9QQ H15 H15 H H 0 -6.959 -17.547 -4.994 +9QQ H16 H16 H H 0 -6.683 -14.998 -2.052 +9QQ H17 H17 H H 0 -5.614 -15.010 -3.147 +9QQ H18 H18 H H 0 -3.418 -13.995 -7.393 +9QQ H19 H19 H H 0 -3.681 -15.542 -7.182 +9QQ H20 H20 H H 0 -4.622 -14.467 -6.503 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C8B 106.414 1.50 +9QQ N1B C8B C9B 106.420 1.50 +9QQ N1B C8B C7B 132.279 1.74 +9QQ C9B C8B C7B 121.301 1.50 +9QQ N1B C2B N3B 112.636 1.50 +9QQ N1B C2B H79 122.941 3.00 +9QQ N3B C2B H79 124.423 1.50 +9QQ C2B N3B C9B 105.259 1.50 +9QQ N3B C9B C8B 109.271 3.00 +9QQ N3B C9B C4B 130.564 1.50 +9QQ C8B C9B C4B 120.165 1.50 +9QQ C9B C4B C5B 118.113 1.50 +9QQ C9B C4B H80 120.943 1.50 +9QQ C5B C4B H80 120.943 1.50 +9QQ C4B C5B C6B 121.205 1.50 +9QQ C4B C5B H81 119.510 1.50 +9QQ C6B C5B H81 119.285 1.50 +9QQ C7B C6B C5B 121.528 1.50 +9QQ C7B C6B O6M 120.198 3.00 +9QQ C5B C6B O6M 118.274 3.00 +9QQ C8B C7B C6B 117.688 1.50 +9QQ C8B C7B H82 120.834 1.50 +9QQ C6B C7B H82 121.478 1.50 +9QQ C6B O6M H83 109.369 1.50 +9QQ N23 CO N24 90.065 6.121 +9QQ N23 CO N21 180.0 9.02 +9QQ N23 CO N22 90.065 6.121 +9QQ N24 CO N21 90.065 6.121 +9QQ N24 CO N22 180.0 9.02 +9QQ N21 CO N22 90.065 6.121 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9QQ sp2_sp2_79 C3 C4 N21 C1 0.000 5.0 1 +9QQ sp2_sp3_21 C4 N21 C1 C20 -120.000 20.0 6 +9QQ sp3_sp3_241 C4 C3 C30 C31 180.000 10.0 3 +9QQ sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 +9QQ sp3_sp3_262 C3 C30 C31 C32 180.000 10.0 3 +9QQ sp2_sp3_98 O34 C32 C31 C30 120.000 20.0 6 +9QQ sp2_sp2_89 C31 C32 N33 H16 180.000 5.0 2 +9QQ sp2_sp2_92 O34 C32 N33 H17 180.000 5.0 2 +9QQ sp2_sp2_81 C3 C4 C5 C6 180.000 5.0 2 +9QQ sp2_sp2_84 N21 C4 C5 C35 180.000 5.0 2 +9QQ sp2_sp3_85 C6 C5 C35 H18 0.000 20.0 6 +9QQ sp2_sp2_75 C35 C5 C6 C7 180.000 5.0 2 +9QQ sp2_sp2_78 C4 C5 C6 N22 180.000 5.0 2 +9QQ sp2_sp2_73 C7 C6 N22 C9 0.000 5.0 1 +9QQ sp2_sp2_33 C8 C9 N22 C6 0.000 5.0 1 +9QQ sp2_sp3_38 C5 C6 C7 C37 -60.000 20.0 6 +9QQ sp3_sp3_196 H21 C36 C7 C37 180.000 10.0 3 +9QQ sp3_sp3_144 C38 C37 C7 C36 60.000 10.0 3 +9QQ sp3_sp3_74 C37 C7 C8 C41 60.000 10.0 3 +9QQ sp2_sp3_56 N40 C38 C37 C7 120.000 20.0 6 +9QQ sp2_sp2_57 C37 C38 N40 H26 180.000 5.0 2 +9QQ sp2_sp2_60 O39 C38 N40 H27 180.000 5.0 2 +9QQ sp3_sp3_178 C42 C41 C8 C9 180.000 10.0 3 +9QQ sp2_sp3_32 C10 C9 C8 C41 -60.000 20.0 6 +9QQ sp3_sp3_232 C8 C41 C42 C43 180.000 10.0 3 +9QQ sp2_sp2_43 C12 C11 N23 C14 0.000 5.0 1 +9QQ sp2_sp2_1 C13 C14 N23 C11 0.000 5.0 1 +9QQ sp2_sp3_92 O44 C43 C42 C41 120.000 20.0 6 +9QQ sp2_sp2_85 C42 C43 N45 H33 180.000 5.0 2 +9QQ sp2_sp2_88 O44 C43 N45 H34 180.000 5.0 2 +9QQ sp2_sp2_53 C11 C10 C9 C8 180.000 5.0 2 +9QQ sp2_sp2_56 H35 C10 C9 N22 180.000 5.0 2 +9QQ sp2_sp2_45 C9 C10 C11 C12 180.000 5.0 2 +9QQ sp2_sp2_48 H35 C10 C11 N23 180.000 5.0 2 +9QQ sp2_sp3_12 C10 C11 C12 C46 60.000 20.0 6 +9QQ sp3_sp3_85 C47 C12 C46 H36 -60.000 10.0 3 +9QQ sp3_sp3_121 C46 C12 C47 H39 -60.000 10.0 3 +9QQ sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 +9QQ sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +9QQ sp2_sp3_52 C16 N24 C19 C18 0.000 20.0 6 +9QQ sp3_sp3_88 C12 C13 C48 C49 180.000 10.0 3 +9QQ sp2_sp3_5 C15 C14 C13 C48 -60.000 20.0 6 +9QQ sp3_sp3_106 C13 C48 C49 C50 180.000 10.0 3 +9QQ sp2_sp3_47 O51 C50 C49 C48 120.000 20.0 6 +9QQ sp2_sp2_49 C49 C50 N52 H47 180.000 5.0 2 +9QQ sp2_sp2_52 O51 C50 N52 H48 180.000 5.0 2 +9QQ sp2_sp2_35 C13 C14 C15 C16 180.000 5.0 2 +9QQ sp2_sp2_38 N23 C14 C15 C53 180.000 5.0 2 +9QQ sp2_sp3_40 C14 C15 C53 H49 0.000 20.0 6 +9QQ sp2_sp2_39 C14 C15 C16 C17 180.000 5.0 2 +9QQ sp2_sp2_42 C53 C15 C16 N24 180.000 5.0 2 +9QQ sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +9QQ sp3_sp3_205 C19 C1 C20 H1 180.000 10.0 3 +9QQ sp3_sp3_35 C20 C1 C2 C26 180.000 10.0 3 +9QQ sp3_sp3_166 C20 C1 C19 N24 -60.000 10.0 3 +9QQ sp3_sp3_100 C55 C17 C54 H52 60.000 10.0 3 +9QQ sp3_sp3_124 C54 C17 C55 C56 180.000 10.0 3 +9QQ sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 +9QQ sp3_sp3_133 C17 C55 C56 C57 180.000 10.0 3 +9QQ sp2_sp3_68 O58 C57 C56 C55 120.000 20.0 6 +9QQ sp2_sp2_65 C56 C57 N59 C1P 180.000 5.0 2 +9QQ sp2_sp2_68 O58 C57 N59 H59 180.000 5.0 2 +9QQ sp2_sp3_74 C57 N59 C1P C2P 120.000 20.0 6 +9QQ sp3_sp3_151 C17 C18 C60 C61 180.000 10.0 3 +9QQ sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 +9QQ sp2_sp3_62 N62 C61 C60 C18 120.000 20.0 6 +9QQ sp2_sp2_61 C60 C61 N62 H63 180.000 5.0 2 +9QQ sp2_sp2_64 O63 C61 N62 H64 180.000 5.0 2 +9QQ sp3_sp3_169 N59 C1P C2P O3 180.000 10.0 3 +9QQ sp3_sp3_214 C1P C2P O3 P 180.000 10.0 3 +9QQ sp3_sp3_231 C2P O3 P O5 60.000 10.0 3 +9QQ sp3_sp3_260 C3R O2 P O3 -60.000 10.0 3 +9QQ sp3_sp3_271 C4R C3R O2 P 180.000 10.0 3 +9QQ sp3_sp3_41 C26 C2 C3 C30 60.000 10.0 3 +9QQ sp3_sp3_220 C26 C2 C25 H4 180.000 10.0 3 +9QQ sp3_sp3_193 C25 C2 C26 C27 -60.000 10.0 3 +9QQ sp3_sp3_278 O7R C2R C3R O2 180.000 10.0 3 +9QQ sp3_sp3_50 O2 C3R C4R C5R 60.000 10.0 3 +9QQ sp3_sp3_283 C3R C2R O7R H73 180.000 10.0 3 +9QQ sp3_sp3_62 O6R C1R C2R O7R 60.000 10.0 3 +9QQ sp3_sp3_58 C2R C1R O6R C4R 60.000 10.0 3 +9QQ sp2_sp3_103 C2B N1B C1R O6R 150.000 20.0 6 +9QQ sp3_sp3_56 C5R C4R O6R C1R 180.000 10.0 3 +9QQ sp3_sp3_250 C3R C4R C5R O8R 180.000 10.0 3 +9QQ sp3_sp3_217 C4R C5R O8R H78 180.000 10.0 3 +9QQ const_93 C9B C8B N1B C2B 0.000 0.0 1 +9QQ const_96 C7B C8B N1B C1R 0.000 0.0 1 +9QQ const_sp2_sp2_5 N3B C2B N1B C8B 0.000 0.0 1 +9QQ const_sp2_sp2_8 H79 C2B N1B C1R 0.000 0.0 1 +9QQ const_13 N1B C8B C9B N3B 0.000 0.0 1 +9QQ const_16 C7B C8B C9B C4B 0.000 0.0 1 +9QQ const_97 C6B C7B C8B C9B 0.000 0.0 1 +9QQ const_100 H82 C7B C8B N1B 0.000 0.0 1 +9QQ const_sp2_sp2_9 N1B C2B N3B C9B 0.000 0.0 1 +9QQ const_11 C8B C9B N3B C2B 0.000 0.0 1 +9QQ const_17 C5B C4B C9B C8B 0.000 0.0 1 +9QQ const_20 H80 C4B C9B N3B 0.000 0.0 1 +9QQ const_21 C9B C4B C5B C6B 0.000 0.0 1 +9QQ const_24 H80 C4B C5B H81 0.000 0.0 1 +9QQ const_25 C4B C5B C6B C7B 0.000 0.0 1 +9QQ const_28 H81 C5B C6B O6M 0.000 0.0 1 +9QQ const_29 C5B C6B C7B C8B 0.000 0.0 1 +9QQ const_32 O6M C6B C7B H82 0.000 0.0 1 +9QQ sp2_sp2_101 C7B C6B O6M H83 180.000 5.0 2 +9QQ sp2_sp3_80 N29 C27 C26 C2 120.000 20.0 6 +9QQ sp2_sp2_69 C26 C27 N29 H9 180.000 5.0 2 +9QQ sp2_sp2_72 O28 C27 N29 H10 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9QQ chir_1 C1 N21 C19 C2 negative +9QQ chir_2 C2 C1 C3 C26 positive +9QQ chir_3 C3 C4 C2 C30 positive +9QQ chir_4 C7 C6 C8 C37 positive +9QQ chir_5 C8 C9 C7 C41 positive +9QQ chir_6 C13 C14 C12 C48 positive +9QQ chir_7 C17 C16 C18 C55 negative +9QQ chir_8 C18 C19 C17 C60 negative +9QQ chir_9 C19 N24 C1 C18 negative +9QQ chir_10 P O2 O3 O4 both +9QQ chir_11 C3R O2 C4R C2R positive +9QQ chir_12 C2R O7R C1R C3R negative +9QQ chir_13 C1R O6R N1B C2R positive +9QQ chir_14 C4R O6R C3R C5R negative +9QQ chir_15 C12 C11 C13 C46 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9QQ plan-1 C1R 0.020 +9QQ plan-1 C2B 0.020 +9QQ plan-1 C4B 0.020 +9QQ plan-1 C7B 0.020 +9QQ plan-1 C8B 0.020 +9QQ plan-1 C9B 0.020 +9QQ plan-1 H79 0.020 +9QQ plan-1 N1B 0.020 +9QQ plan-1 N3B 0.020 +9QQ plan-2 C4B 0.020 +9QQ plan-2 C5B 0.020 +9QQ plan-2 C6B 0.020 +9QQ plan-2 C7B 0.020 +9QQ plan-2 C8B 0.020 +9QQ plan-2 C9B 0.020 +9QQ plan-2 H80 0.020 +9QQ plan-2 H81 0.020 +9QQ plan-2 H82 0.020 +9QQ plan-2 N1B 0.020 +9QQ plan-2 N3B 0.020 +9QQ plan-2 O6M 0.020 +9QQ plan-3 C26 0.020 +9QQ plan-3 C27 0.020 +9QQ plan-3 N29 0.020 +9QQ plan-3 O28 0.020 +9QQ plan-4 C27 0.020 +9QQ plan-4 H10 0.020 +9QQ plan-4 H9 0.020 +9QQ plan-4 N29 0.020 +9QQ plan-5 C31 0.020 +9QQ plan-5 C32 0.020 +9QQ plan-5 N33 0.020 +9QQ plan-5 O34 0.020 +9QQ plan-6 C32 0.020 +9QQ plan-6 H16 0.020 +9QQ plan-6 H17 0.020 +9QQ plan-6 N33 0.020 +9QQ plan-7 C3 0.020 +9QQ plan-7 C4 0.020 +9QQ plan-7 C5 0.020 +9QQ plan-7 N21 0.020 +9QQ plan-8 C35 0.020 +9QQ plan-8 C4 0.020 +9QQ plan-8 C5 0.020 +9QQ plan-8 C6 0.020 +9QQ plan-9 C5 0.020 +9QQ plan-9 C6 0.020 +9QQ plan-9 C7 0.020 +9QQ plan-9 N22 0.020 +9QQ plan-10 C37 0.020 +9QQ plan-10 C38 0.020 +9QQ plan-10 N40 0.020 +9QQ plan-10 O39 0.020 +9QQ plan-11 C38 0.020 +9QQ plan-11 H26 0.020 +9QQ plan-11 H27 0.020 +9QQ plan-11 N40 0.020 +9QQ plan-12 C42 0.020 +9QQ plan-12 C43 0.020 +9QQ plan-12 N45 0.020 +9QQ plan-12 O44 0.020 +9QQ plan-13 C43 0.020 +9QQ plan-13 H33 0.020 +9QQ plan-13 H34 0.020 +9QQ plan-13 N45 0.020 +9QQ plan-14 C10 0.020 +9QQ plan-14 C8 0.020 +9QQ plan-14 C9 0.020 +9QQ plan-14 N22 0.020 +9QQ plan-15 C10 0.020 +9QQ plan-15 C11 0.020 +9QQ plan-15 C9 0.020 +9QQ plan-15 H35 0.020 +9QQ plan-16 C10 0.020 +9QQ plan-16 C11 0.020 +9QQ plan-16 C12 0.020 +9QQ plan-16 N23 0.020 +9QQ plan-17 C49 0.020 +9QQ plan-17 C50 0.020 +9QQ plan-17 N52 0.020 +9QQ plan-17 O51 0.020 +9QQ plan-18 C50 0.020 +9QQ plan-18 H47 0.020 +9QQ plan-18 H48 0.020 +9QQ plan-18 N52 0.020 +9QQ plan-19 C13 0.020 +9QQ plan-19 C14 0.020 +9QQ plan-19 C15 0.020 +9QQ plan-19 N23 0.020 +9QQ plan-20 C14 0.020 +9QQ plan-20 C15 0.020 +9QQ plan-20 C16 0.020 +9QQ plan-20 C53 0.020 +9QQ plan-21 C15 0.020 +9QQ plan-21 C16 0.020 +9QQ plan-21 C17 0.020 +9QQ plan-21 N24 0.020 +9QQ plan-22 C56 0.020 +9QQ plan-22 C57 0.020 +9QQ plan-22 N59 0.020 +9QQ plan-22 O58 0.020 +9QQ plan-23 C1P 0.020 +9QQ plan-23 C57 0.020 +9QQ plan-23 H59 0.020 +9QQ plan-23 N59 0.020 +9QQ plan-24 C60 0.020 +9QQ plan-24 C61 0.020 +9QQ plan-24 N62 0.020 +9QQ plan-24 O63 0.020 +9QQ plan-25 C61 0.020 +9QQ plan-25 H63 0.020 +9QQ plan-25 H64 0.020 +9QQ plan-25 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9QQ ring-1 N21 NO +9QQ ring-1 C1 NO +9QQ ring-1 C2 NO +9QQ ring-1 C3 NO +9QQ ring-1 C4 NO +9QQ ring-2 N22 NO +9QQ ring-2 C6 NO +9QQ ring-2 C7 NO +9QQ ring-2 C8 NO +9QQ ring-2 C9 NO +9QQ ring-3 N23 NO +9QQ ring-3 C11 NO +9QQ ring-3 C12 NO +9QQ ring-3 C13 NO +9QQ ring-3 C14 NO +9QQ ring-4 N24 NO +9QQ ring-4 C16 NO +9QQ ring-4 C17 NO +9QQ ring-4 C18 NO +9QQ ring-4 C19 NO +9QQ ring-5 C3R NO +9QQ ring-5 C2R NO +9QQ ring-5 C1R NO +9QQ ring-5 O6R NO +9QQ ring-5 C4R NO +9QQ ring-6 N1B YES +9QQ ring-6 C8B YES +9QQ ring-6 C2B YES +9QQ ring-6 N3B YES +9QQ ring-6 C9B YES +9QQ ring-7 C8B YES +9QQ ring-7 C9B YES +9QQ ring-7 C4B YES +9QQ ring-7 C5B YES +9QQ ring-7 C6B YES +9QQ ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9QQ acedrg 290 "dictionary generator" +9QQ acedrg_database 12 "data source" +9QQ rdkit 2019.09.1 "Chemoinformatics tool" +9QQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +9QQ servalcat 0.4.62 'optimization tool' diff --git a/9/9S8.cif b/9/9S8.cif new file mode 100644 index 0000000000..403a8cb414 --- /dev/null +++ b/9/9S8.cif @@ -0,0 +1,274 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9S8 9S8 9s8 NON-POLYMER 1 1 '.' + +data_comp_9S8 +_chem_comp.id 9S8 +_chem_comp.name "Non-cubane [4Fe-4S]-cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2017-07-06 +_chem_comp.pdbx_modified_date 2017-08-25 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 351.640 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code 9S8 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 5ODC +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +9S8 S1 S1 S S 0 1 N N N N N N 152.511 117.796 0.638 S1 9S8 1 +9S8 FE2 FE1 FE FE 0 0 N N N N N N 150.706 116.644 0.522 FE2 9S8 2 +9S8 S3 S2 S S 0 1 N N N N N N 152.431 115.513 -0.365 S3 9S8 3 +9S8 FE4 FE2 FE FE 0 0 N N N N N N 153.690 117.204 -1.033 FE4 9S8 4 +9S8 S5 S3 S S 0 1 N N N N N N 155.083 117.908 0.583 S5 9S8 5 +9S8 FE6 FE3 FE FE 0 0 N N N N N N 155.999 119.630 -0.488 FE6 9S8 6 +9S8 S7 S4 S S 0 1 N N N N N N 154.267 119.176 -1.631 S7 9S8 7 +9S8 FE9 FE4 FE FE 0 0 N N N N N N 152.613 119.709 -0.349 FE9 9S8 8 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +9S8 S1 FE2 SING N N 1 2.33 0.1 2.33 0.1 +9S8 S1 FE4 SING N N 2 2.33 0.1 2.33 0.1 +9S8 S1 FE9 SING N N 3 2.33 0.1 2.33 0.1 +9S8 FE2 S3 SING N N 4 2.33 0.1 2.33 0.1 +9S8 S3 FE4 SING N N 5 2.33 0.1 2.33 0.1 +9S8 FE4 S5 SING N N 6 2.33 0.1 2.33 0.1 +9S8 FE4 S7 SING N N 7 2.33 0.1 2.33 0.1 +9S8 S5 FE6 SING N N 8 2.27 0.04 2.27 0.04 +9S8 FE6 S7 SING N N 9 2.27 0.04 2.27 0.04 +9S8 S7 FE9 SING N N 10 2.33 0.1 2.33 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +9S8 InChI InChI 1.03 InChI=1S/4Fe.4S +9S8 InChIKey InChI 1.03 LJBDFODJNLIPKO-UHFFFAOYSA-N +9S8 SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]S[Fe]S[Fe]1 +9S8 SMILES CACTVS 3.385 S1[Fe]S[Fe]S[Fe]S[Fe]1 +9S8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 S1[Fe][S]2[Fe]13S[Fe][S]3[Fe]2 +9S8 SMILES "OpenEye OEToolkits" 2.0.6 S1[Fe][S]2[Fe]13S[Fe][S]3[Fe]2 + +_pdbx_chem_comp_identifier.comp_id 9S8 +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 2.0.6 +_pdbx_chem_comp_identifier.identifier +2,4$l^{3},6$l^{3},8-tetrathia-1$l^{4},3$l^{2},5$l^{2},7$l^{2}-tetraferratricyclo[4.2.0.0^{1,4}]octane + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +9S8 'Create component' 2017-07-06 EBI +9S8 'Initial release' 2017-08-30 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +9S8 S1 S 1.064 0.791 1 +9S8 FE2 Fe 2.120 -0.273 2 +9S8 S3 S 1.056 -1.330 3 +9S8 FE4 Fe -0.001 -0.265 4 +9S8 S5 S -1.066 -1.322 5 +9S8 FE6 Fe -2.122 -0.257 6 +9S8 S7 S -1.058 0.800 7 +9S8 FE9 Fe 0.007 1.856 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +9S8 S1 FE2 SINGLE NONE 1 +9S8 S1 FE4 SINGLE NONE 2 +9S8 S1 FE9 SINGLE NONE 3 +9S8 FE2 S3 SINGLE NONE 4 +9S8 S3 FE4 SINGLE NONE 5 +9S8 FE4 S5 SINGLE NONE 6 +9S8 FE4 S7 SINGLE NONE 7 +9S8 S5 FE6 SINGLE NONE 8 +9S8 FE6 S7 SINGLE NONE 9 +9S8 S7 FE9 SINGLE NONE 10 + +_pdbe_chem_comp_substructure.comp_id 9S8 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe][S]3[Fe]S[Fe@OH3]123' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.4S +_pdbe_chem_comp_substructure.substructure_inchikeys LJBDFODJNLIPKO-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +9S8 S1 S1 1 +9S8 FE2 S1 1 +9S8 S3 S1 1 +9S8 FE4 S1 1 +9S8 S5 S1 1 +9S8 FE6 S1 1 +9S8 S7 S1 1 +9S8 FE9 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id 9S8 +_pdbe_chem_comp_rdkit_properties.exactmw 351.628 +_pdbe_chem_comp_rdkit_properties.amw 351.648 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 74.268 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.583 +_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 +_pdbe_chem_comp_rdkit_properties.chi0v 10.730 +_pdbe_chem_comp_rdkit_properties.chi1v 17.854 +_pdbe_chem_comp_rdkit_properties.chi2v 89.250 +_pdbe_chem_comp_rdkit_properties.chi3v 89.250 +_pdbe_chem_comp_rdkit_properties.chi4v 133.915 +_pdbe_chem_comp_rdkit_properties.chi0n 3.047 +_pdbe_chem_comp_rdkit_properties.chi1n 1.443 +_pdbe_chem_comp_rdkit_properties.chi2n 0.583 +_pdbe_chem_comp_rdkit_properties.chi3n 0.583 +_pdbe_chem_comp_rdkit_properties.chi4n 0.292 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.478 +_pdbe_chem_comp_rdkit_properties.kappa1 6.937 +_pdbe_chem_comp_rdkit_properties.kappa2 2.245 +_pdbe_chem_comp_rdkit_properties.kappa3 0.688 +_pdbe_chem_comp_rdkit_properties.Phi 1.946 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +9S8 UniChem PDBe 9S8 +9S8 UniChem PDBe ER2 +9S8 UniChem PDBe SF4 +9S8 UniChem ChEBI 33725 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +9S8 S1 1.097 1.023 -0.791 ETKDGv3 1 +9S8 FE2 2.368 0.301 -0.763 ETKDGv3 2 +9S8 S3 1.824 -2.024 0.212 ETKDGv3 3 +9S8 FE4 0.153 -0.456 0.707 ETKDGv3 4 +9S8 S5 -1.182 -1.339 -1.005 ETKDGv3 5 +9S8 FE6 -2.367 -0.553 -0.671 ETKDGv3 6 +9S8 S7 -1.492 1.087 1.195 ETKDGv3 7 +9S8 FE9 -0.399 1.961 -0.619 ETKDGv3 8 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9S8 S1 FE2 S3 90.0 5.0 +9S8 S7 FE4 S1 90.0 5.0 +9S8 S7 FE4 S3 120.001 5.0 +9S8 S7 FE4 S5 119.999 5.0 +9S8 S1 FE4 S3 90.0 5.0 +9S8 S1 FE4 S5 90.0 5.0 +9S8 S3 FE4 S5 120.001 5.0 +9S8 S5 FE6 S7 109.495 7.609 +9S8 S1 FE9 S7 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +9S8 servalcat 0.4.62 'optimization tool' diff --git a/9/9SQ.cif b/9/9SQ.cif new file mode 100644 index 0000000000..944fa9e497 --- /dev/null +++ b/9/9SQ.cif @@ -0,0 +1,198 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9SQ 9SQ . NON-POLYMER 20 15 . + +data_comp_9SQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9SQ FE2 FE2 FE FE 7.00 -30.135 4.478 41.309 +9SQ FE1 FE1 FE FE 7.00 -28.779 5.955 40.714 +9SQ C1 C1 C CH2 0 -27.913 2.732 39.687 +9SQ C2 C2 C CH2 0 -29.690 3.752 38.164 +9SQ C3 C3 C C -2 -29.232 7.624 40.214 +9SQ C4 C4 C C -1 -27.451 6.602 41.743 +9SQ C5 C5 C C -2 -29.909 6.077 42.114 +9SQ C6 C6 C C -1 -31.857 4.855 41.467 +9SQ C7 C7 C C -2 -30.108 3.852 42.964 +9SQ O7 O7 O O 0 -30.062 3.331 44.282 +9SQ O5 O5 O O 0 -30.343 6.904 43.176 +9SQ N6 N6 N NSP 0 -33.073 5.121 41.580 +9SQ SE1 SE1 SE SE -1 -28.249 3.804 41.277 +9SQ SE2 SE2 SE SE -1 -30.426 5.051 39.412 +9SQ O3 O3 O O 0 -29.586 8.937 39.827 +9SQ N4 N4 N NSP 0 -26.534 7.052 42.463 +9SQ N1 N1 N N31 0 -29.141 2.598 38.890 +9SQ H1 H1 H H 0 -27.610 1.851 39.961 +9SQ H2 H2 H H 0 -27.220 3.154 39.153 +9SQ H3 H3 H H 0 -28.990 4.171 37.636 +9SQ H4 H4 H H 0 -30.398 3.452 37.570 +9SQ H11 H11 H H 0 -29.807 2.194 39.396 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9SQ C1 C(NCH)(Se)(H)2 +9SQ C2 C(NCH)(Se)(H)2 +9SQ C3 C(O) +9SQ C4 C(N) +9SQ C5 C(O) +9SQ C6 C(N) +9SQ C7 C(O) +9SQ O7 O(C) +9SQ O5 O(C) +9SQ N6 N(C) +9SQ SE1 Se(CHHN) +9SQ SE2 Se(CHHN) +9SQ O3 O(C) +9SQ N4 N(C) +9SQ N1 N(CSeHH)2(H) +9SQ H1 H(CSeHN) +9SQ H2 H(CSeHN) +9SQ H3 H(CSeHN) +9SQ H4 H(CSeHN) +9SQ H11 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9SQ C3 FE1 SING n 1.8 0.03 1.8 0.03 +9SQ C4 FE1 SING n 1.8 0.03 1.8 0.03 +9SQ C5 FE2 SING n 1.77 0.03 1.77 0.03 +9SQ C5 FE1 SING n 1.8 0.03 1.8 0.03 +9SQ C6 FE2 SING n 1.77 0.03 1.77 0.03 +9SQ C7 FE2 SING n 1.77 0.03 1.77 0.03 +9SQ FE2 SE1 SING n 2.0 0.01 2.0 0.01 +9SQ FE2 SE2 SING n 2.0 0.01 2.0 0.01 +9SQ SE1 FE1 SING n 2.46 0.07 2.46 0.07 +9SQ SE2 FE1 SING n 2.46 0.07 2.46 0.07 +9SQ C1 SE1 SINGLE n 1.945 0.0200 1.945 0.0200 +9SQ C1 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +9SQ C2 SE2 SINGLE n 1.945 0.0200 1.945 0.0200 +9SQ C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +9SQ C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +9SQ C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +9SQ C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +9SQ C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +9SQ C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +9SQ C1 H1 SINGLE n 1.092 0.0100 0.971 0.0160 +9SQ C1 H2 SINGLE n 1.092 0.0100 0.971 0.0160 +9SQ C2 H3 SINGLE n 1.092 0.0100 0.971 0.0160 +9SQ C2 H4 SINGLE n 1.092 0.0100 0.971 0.0160 +9SQ N1 H11 SINGLE n 1.018 0.0520 0.927 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9SQ FE1 C3 O3 180.00 5.0 +9SQ FE1 C4 N4 180.00 5.0 +9SQ FE1 C5 O5 180.00 5.0 +9SQ FE1 SE1 C1 109.47 5.0 +9SQ FE1 SE2 C2 109.47 5.0 +9SQ FE2 C5 O5 180.00 5.0 +9SQ FE2 C6 N6 180.00 5.0 +9SQ FE2 C7 O7 180.00 5.0 +9SQ FE2 SE1 C1 109.47 5.0 +9SQ FE2 SE2 C2 109.47 5.0 +9SQ SE1 C1 N1 109.816 3.00 +9SQ SE1 C1 H1 109.471 3.00 +9SQ SE1 C1 H2 109.471 3.00 +9SQ N1 C1 H1 109.540 1.50 +9SQ N1 C1 H2 109.540 1.50 +9SQ H1 C1 H2 109.363 2.15 +9SQ SE2 C2 N1 109.816 3.00 +9SQ SE2 C2 H3 109.471 3.00 +9SQ SE2 C2 H4 109.471 3.00 +9SQ N1 C2 H3 109.540 1.50 +9SQ N1 C2 H4 109.540 1.50 +9SQ H3 C2 H4 109.363 2.15 +9SQ C1 N1 C2 116.965 3.00 +9SQ C1 N1 H11 110.745 3.00 +9SQ C2 N1 H11 110.745 3.00 +9SQ SE2 FE1 C3 90.0 5.0 +9SQ SE2 FE1 C4 180.0 5.0 +9SQ SE2 FE1 C5 90.0 5.0 +9SQ SE2 FE1 SE1 90.0 5.0 +9SQ C3 FE1 C4 90.0 5.0 +9SQ C3 FE1 C5 90.0 5.0 +9SQ C3 FE1 SE1 180.0 5.0 +9SQ C4 FE1 C5 90.0 5.0 +9SQ C4 FE1 SE1 90.0 5.0 +9SQ C5 FE1 SE1 90.0 5.0 +9SQ C6 FE2 C7 90.0 5.0 +9SQ C6 FE2 SE2 90.0 5.0 +9SQ C6 FE2 C5 90.0 5.0 +9SQ C6 FE2 SE1 180.0 5.0 +9SQ C7 FE2 SE2 180.0 5.0 +9SQ C7 FE2 C5 90.0 5.0 +9SQ C7 FE2 SE1 90.0 5.0 +9SQ SE2 FE2 C5 90.0 5.0 +9SQ SE2 FE2 SE1 90.0 5.0 +9SQ C5 FE2 SE1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9SQ sp3_sp3_2 SE1 C1 N1 C2 -60.000 10.0 3 +9SQ sp3_sp3_7 SE2 C2 N1 C1 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9SQ chir_1 N1 C1 C2 H11 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9SQ acedrg 290 "dictionary generator" +9SQ acedrg_database 12 "data source" +9SQ rdkit 2019.09.1 "Chemoinformatics tool" +9SQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +9SQ servalcat 0.4.62 'optimization tool' diff --git a/9/9TH.cif b/9/9TH.cif new file mode 100644 index 0000000000..db9f358b1e --- /dev/null +++ b/9/9TH.cif @@ -0,0 +1,587 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9TH 9TH . NON-POLYMER 69 38 . + +data_comp_9TH + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9TH IR IR IR IR 3.00 19.760 8.719 12.140 +9TH CL CL CL CL -1 21.028 7.466 10.532 +9TH C21 C21 C CH2 0 17.190 7.543 11.915 +9TH C22 C22 C CR6 0 17.955 6.574 12.773 +9TH C23 C23 C CR16 0 17.331 5.505 13.404 +9TH N21 N21 N NRD6 0 19.270 6.800 12.901 +9TH C24 C24 C CR16 0 19.973 5.941 13.652 +9TH C25 C25 C CR16 0 19.419 4.863 14.312 +9TH C26 C26 C CR6 0 18.067 4.618 14.195 +9TH C27 C27 C CR6 0 17.413 3.470 14.879 +9TH C28 C28 C CR16 0 17.570 2.165 14.411 +9TH C29 C29 C CR16 0 16.964 1.093 15.044 +9TH C30 C30 C CR16 0 16.619 3.663 16.010 +9TH C31 C31 C CR16 0 16.007 2.601 16.651 +9TH C32 C32 C CR6 0 16.176 1.312 16.165 +9TH S1 S1 S S3 0 15.391 -0.040 16.996 +9TH O1 O1 O O 0 16.277 -0.474 18.025 +9TH O2 O2 O O 0 14.080 0.389 17.355 +9TH N2 N2 N N32 0 15.214 -1.267 15.981 +9TH N3 N3 N N -1 18.053 8.238 10.964 +9TH S2 S2 S S3 0 17.925 8.008 9.363 +9TH O3 O3 O O 0 18.715 9.028 8.720 +9TH O4 O4 O O 0 18.278 6.637 9.093 +9TH C13 C13 C CR6 0 16.236 8.265 8.896 +9TH C14 C14 C CR16 0 15.705 9.541 8.955 +9TH C15 C15 C CR16 0 14.384 9.743 8.594 +9TH C16 C16 C CR16 0 13.604 8.688 8.184 +9TH C17 C17 C CR16 0 14.134 7.423 8.130 +9TH C18 C18 C CR16 0 15.453 7.199 8.487 +9TH C1 C1 C CR5 -1 19.247 10.419 13.369 +9TH C11 C11 C CH3 0 17.913 10.638 14.032 +9TH C3 C3 C CR5 0 19.655 10.882 12.076 +9TH C4 C4 C CH3 0 18.817 11.652 11.090 +9TH C5 C5 C CR5 0 21.001 10.469 11.863 +9TH C6 C6 C CH3 0 21.777 10.750 10.604 +9TH C7 C7 C CR5 0 21.441 9.757 13.028 +9TH C8 C8 C CH3 0 22.805 9.150 13.225 +9TH C9 C9 C CR5 0 20.357 9.732 13.960 +9TH C10 C10 C CH3 0 20.347 9.114 15.333 +9TH H211 H211 H H 0 16.749 8.206 12.494 +9TH H212 H212 H H 0 16.489 7.053 11.427 +9TH H23 H23 H H 0 16.411 5.376 13.300 +9TH H24 H24 H H 0 20.905 6.096 13.747 +9TH H25 H25 H H 0 19.965 4.294 14.835 +9TH H28 H28 H H 0 18.101 2.009 13.651 +9TH H29 H29 H H 0 17.086 0.227 14.712 +9TH H30 H30 H H 0 16.497 4.533 16.344 +9TH H31 H31 H H 0 15.477 2.753 17.409 +9TH H21N H21N H H 0 15.956 -1.608 15.710 +9TH H22N H22N H H 0 14.606 -1.825 16.222 +9TH H14 H14 H H 0 16.235 10.261 9.234 +9TH H15 H15 H H 0 14.019 10.608 8.630 +9TH H16 H16 H H 0 12.703 8.833 7.939 +9TH H17 H17 H H 0 13.600 6.703 7.850 +9TH H18 H18 H H 0 15.808 6.334 8.448 +9TH H11C H11C H H 0 17.637 9.832 14.497 +9TH H12C H12C H H 0 17.241 10.857 13.368 +9TH H13C H13C H H 0 17.983 11.368 14.668 +9TH H41C H41C H H 0 19.369 12.285 10.604 +9TH H42C H42C H H 0 18.123 12.145 11.556 +9TH H43C H43C H H 0 18.404 11.037 10.463 +9TH H61C H61C H H 0 22.691 10.439 10.692 +9TH H62C H62C H H 0 21.788 11.707 10.435 +9TH H63C H63C H H 0 21.356 10.299 9.855 +9TH H81C H81C H H 0 23.005 9.077 14.171 +9TH H82C H82C H H 0 23.480 9.709 12.808 +9TH H83C H83C H H 0 22.828 8.266 12.823 +9TH H101 H101 H H 0 21.062 8.464 15.414 +9TH H102 H102 H H 0 19.501 8.663 15.487 +9TH H103 H103 H H 0 20.467 9.807 16.003 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9TH CL Cl +9TH C21 C(C[6a]C[6a]N[6a])(NS)(H)2 +9TH C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +9TH C23 C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(H){1|H<1>,3|C<3>} +9TH N21 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +9TH C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +9TH C25 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9TH C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>} +9TH C27 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +9TH C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +9TH C29 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +9TH C30 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +9TH C31 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +9TH C32 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +9TH S1 S(C[6a]C[6a]2)(NHH)(O)2 +9TH O1 O(SC[6a]NO) +9TH O2 O(SC[6a]NO) +9TH N2 N(SC[6a]OO)(H)2 +9TH N3 N(CC[6a]HH)(SC[6a]OO) +9TH S2 S(C[6a]C[6a]2)(NC)(O)2 +9TH O3 O(SC[6a]NO) +9TH O4 O(SC[6a]NO) +9TH C13 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +9TH C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +9TH C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +9TH C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +9TH C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<4>} +9TH C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>} +9TH C1 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C11 C(C[5a]C[5a]2)(H)3 +9TH C3 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C4 C(C[5a]C[5a]2)(H)3 +9TH C5 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C6 C(C[5a]C[5a]2)(H)3 +9TH C7 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C8 C(C[5a]C[5a]2)(H)3 +9TH C9 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +9TH C10 C(C[5a]C[5a]2)(H)3 +9TH H211 H(CC[6a]HN) +9TH H212 H(CC[6a]HN) +9TH H23 H(C[6a]C[6a]2) +9TH H24 H(C[6a]C[6a]N[6a]) +9TH H25 H(C[6a]C[6a]2) +9TH H28 H(C[6a]C[6a]2) +9TH H29 H(C[6a]C[6a]2) +9TH H30 H(C[6a]C[6a]2) +9TH H31 H(C[6a]C[6a]2) +9TH H21N H(NHS) +9TH H22N H(NHS) +9TH H14 H(C[6a]C[6a]2) +9TH H15 H(C[6a]C[6a]2) +9TH H16 H(C[6a]C[6a]2) +9TH H17 H(C[6a]C[6a]2) +9TH H18 H(C[6a]C[6a]2) +9TH H11C H(CC[5a]HH) +9TH H12C H(CC[5a]HH) +9TH H13C H(CC[5a]HH) +9TH H41C H(CC[5a]HH) +9TH H42C H(CC[5a]HH) +9TH H43C H(CC[5a]HH) +9TH H61C H(CC[5a]HH) +9TH H62C H(CC[5a]HH) +9TH H63C H(CC[5a]HH) +9TH H81C H(CC[5a]HH) +9TH H82C H(CC[5a]HH) +9TH H83C H(CC[5a]HH) +9TH H101 H(CC[5a]HH) +9TH H102 H(CC[5a]HH) +9TH H103 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9TH CL IR SING n 2.4 0.02 2.4 0.02 +9TH N21 IR SING n 2.11 0.03 2.11 0.03 +9TH N3 IR SING n 2.11 0.03 2.11 0.03 +9TH C1 IR SING n 2.16 0.01 2.16 0.01 +9TH C3 IR SING n 2.17 0.02 2.17 0.02 +9TH C5 IR SING n 2.17 0.02 2.17 0.02 +9TH C7 IR SING n 2.17 0.02 2.17 0.02 +9TH C9 IR SING n 2.17 0.02 2.17 0.02 +9TH C21 C22 SINGLE n 1.504 0.0100 1.504 0.0100 +9TH C21 N3 SINGLE n 1.457 0.0118 1.457 0.0118 +9TH C22 C23 DOUBLE y 1.387 0.0100 1.387 0.0100 +9TH C22 N21 SINGLE y 1.341 0.0149 1.341 0.0149 +9TH C23 C26 SINGLE y 1.396 0.0100 1.396 0.0100 +9TH N21 C24 DOUBLE y 1.342 0.0109 1.342 0.0109 +9TH C24 C25 SINGLE y 1.382 0.0100 1.382 0.0100 +9TH C25 C26 DOUBLE y 1.379 0.0100 1.379 0.0100 +9TH C26 C27 SINGLE n 1.486 0.0138 1.486 0.0138 +9TH C27 C28 DOUBLE y 1.394 0.0132 1.394 0.0132 +9TH C27 C30 SINGLE y 1.394 0.0132 1.394 0.0132 +9TH C28 C29 SINGLE y 1.384 0.0100 1.384 0.0100 +9TH C29 C32 DOUBLE y 1.387 0.0100 1.387 0.0100 +9TH C30 C31 DOUBLE y 1.384 0.0100 1.384 0.0100 +9TH C31 C32 SINGLE y 1.387 0.0100 1.387 0.0100 +9TH C32 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +9TH S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +9TH S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +9TH S1 N2 SINGLE n 1.602 0.0108 1.602 0.0108 +9TH N3 S2 SINGLE n 1.610 0.0196 1.610 0.0196 +9TH S2 O3 DOUBLE n 1.441 0.0100 1.441 0.0100 +9TH S2 O4 DOUBLE n 1.441 0.0100 1.441 0.0100 +9TH S2 C13 SINGLE n 1.767 0.0100 1.767 0.0100 +9TH C13 C14 DOUBLE y 1.382 0.0100 1.382 0.0100 +9TH C13 C18 SINGLE y 1.382 0.0100 1.382 0.0100 +9TH C14 C15 SINGLE y 1.384 0.0100 1.384 0.0100 +9TH C15 C16 DOUBLE y 1.376 0.0151 1.376 0.0151 +9TH C16 C17 SINGLE y 1.374 0.0137 1.374 0.0137 +9TH C17 C18 DOUBLE y 1.384 0.0100 1.384 0.0100 +9TH C1 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C1 C3 SINGLE y 1.404 0.0200 1.404 0.0200 +9TH C1 C9 SINGLE y 1.404 0.0200 1.404 0.0200 +9TH C3 C4 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C3 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +9TH C5 C6 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C5 C7 SINGLE y 1.404 0.0200 1.404 0.0200 +9TH C7 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C7 C9 DOUBLE y 1.404 0.0200 1.404 0.0200 +9TH C9 C10 SINGLE n 1.500 0.0100 1.500 0.0100 +9TH C21 H211 SINGLE n 1.092 0.0100 0.985 0.0100 +9TH C21 H212 SINGLE n 1.092 0.0100 0.985 0.0100 +9TH C23 H23 SINGLE n 1.085 0.0150 0.935 0.0100 +9TH C24 H24 SINGLE n 1.085 0.0150 0.949 0.0200 +9TH C25 H25 SINGLE n 1.085 0.0150 0.946 0.0200 +9TH C28 H28 SINGLE n 1.085 0.0150 0.940 0.0130 +9TH C29 H29 SINGLE n 1.085 0.0150 0.937 0.0168 +9TH C30 H30 SINGLE n 1.085 0.0150 0.940 0.0130 +9TH C31 H31 SINGLE n 1.085 0.0150 0.937 0.0168 +9TH N2 H21N SINGLE n 1.018 0.0520 0.860 0.0200 +9TH N2 H22N SINGLE n 1.018 0.0520 0.860 0.0200 +9TH C14 H14 SINGLE n 1.085 0.0150 0.937 0.0168 +9TH C15 H15 SINGLE n 1.085 0.0150 0.940 0.0185 +9TH C16 H16 SINGLE n 1.085 0.0150 0.944 0.0170 +9TH C17 H17 SINGLE n 1.085 0.0150 0.940 0.0185 +9TH C18 H18 SINGLE n 1.085 0.0150 0.937 0.0168 +9TH C11 H11C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C11 H12C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C11 H13C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C4 H41C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C4 H42C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C4 H43C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C6 H61C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C6 H62C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C6 H63C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C8 H81C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C8 H82C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C8 H83C SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C10 H101 SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C10 H102 SINGLE n 1.092 0.0100 0.971 0.0135 +9TH C10 H103 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9TH C22 C21 N3 110.987 3.00 +9TH C22 C21 H211 108.881 2.00 +9TH C22 C21 H212 108.881 2.00 +9TH N3 C21 H211 109.058 1.50 +9TH N3 C21 H212 109.058 1.50 +9TH H211 C21 H212 107.909 1.50 +9TH C21 C22 C23 122.019 1.50 +9TH C21 C22 N21 116.446 1.56 +9TH C23 C22 N21 121.535 1.50 +9TH C22 C23 C26 119.324 2.52 +9TH C22 C23 H23 120.459 1.50 +9TH C26 C23 H23 120.217 1.50 +9TH C22 N21 C24 118.158 1.50 +9TH N21 C24 C25 124.538 1.50 +9TH N21 C24 H24 117.512 1.50 +9TH C25 C24 H24 117.950 1.65 +9TH C24 C25 C26 119.748 1.50 +9TH C24 C25 H25 119.992 1.50 +9TH C26 C25 H25 120.261 1.50 +9TH C23 C26 C25 116.697 1.50 +9TH C23 C26 C27 121.391 1.50 +9TH C25 C26 C27 121.912 1.50 +9TH C26 C27 C28 121.130 1.50 +9TH C26 C27 C30 121.130 1.50 +9TH C28 C27 C30 117.739 1.50 +9TH C27 C28 C29 121.293 1.50 +9TH C27 C28 H28 119.431 1.50 +9TH C29 C28 H28 119.276 1.50 +9TH C28 C29 C32 119.659 1.50 +9TH C28 C29 H29 120.092 1.50 +9TH C32 C29 H29 120.242 1.50 +9TH C27 C30 C31 121.293 1.50 +9TH C27 C30 H30 119.431 1.50 +9TH C31 C30 H30 119.276 1.50 +9TH C30 C31 C32 119.659 1.50 +9TH C30 C31 H31 120.092 1.50 +9TH C32 C31 H31 120.242 1.50 +9TH C29 C32 C31 120.373 1.50 +9TH C29 C32 S1 119.814 1.50 +9TH C31 C32 S1 119.814 1.50 +9TH C32 S1 O1 107.403 1.50 +9TH C32 S1 O2 107.403 1.50 +9TH C32 S1 N2 108.409 1.50 +9TH O1 S1 O2 119.006 1.50 +9TH O1 S1 N2 107.150 1.50 +9TH O2 S1 N2 107.150 1.50 +9TH S1 N2 H21N 113.417 3.00 +9TH S1 N2 H22N 113.417 3.00 +9TH H21N N2 H22N 116.246 3.00 +9TH C21 N3 S2 118.697 2.86 +9TH N3 S2 O3 107.188 2.41 +9TH N3 S2 O4 107.188 2.41 +9TH N3 S2 C13 107.522 1.50 +9TH O3 S2 O4 117.836 2.55 +9TH O3 S2 C13 107.730 1.50 +9TH O4 S2 C13 107.730 1.50 +9TH S2 C13 C14 119.678 1.50 +9TH S2 C13 C18 119.678 1.50 +9TH C14 C13 C18 120.644 1.50 +9TH C13 C14 C15 119.143 1.50 +9TH C13 C14 H14 120.428 1.50 +9TH C15 C14 H14 120.428 1.50 +9TH C14 C15 C16 120.495 1.50 +9TH C14 C15 H15 119.651 1.50 +9TH C16 C15 H15 119.854 1.50 +9TH C15 C16 C17 120.080 1.50 +9TH C15 C16 H16 119.960 1.50 +9TH C17 C16 H16 119.960 1.50 +9TH C16 C17 C18 120.495 1.50 +9TH C16 C17 H17 119.854 1.50 +9TH C18 C17 H17 119.651 1.50 +9TH C13 C18 C17 119.143 1.50 +9TH C13 C18 H18 120.428 1.50 +9TH C17 C18 H18 120.428 1.50 +9TH C11 C1 C3 126.000 3.00 +9TH C11 C1 C9 126.000 3.00 +9TH C3 C1 C9 108.000 1.50 +9TH C1 C11 H11C 109.590 1.50 +9TH C1 C11 H12C 109.590 1.50 +9TH C1 C11 H13C 109.590 1.50 +9TH H11C C11 H12C 109.322 1.87 +9TH H11C C11 H13C 109.322 1.87 +9TH H12C C11 H13C 109.322 1.87 +9TH C1 C3 C4 126.000 3.00 +9TH C1 C3 C5 108.000 1.50 +9TH C4 C3 C5 126.000 3.00 +9TH C3 C4 H41C 109.590 1.50 +9TH C3 C4 H42C 109.590 1.50 +9TH C3 C4 H43C 109.590 1.50 +9TH H41C C4 H42C 109.322 1.87 +9TH H41C C4 H43C 109.322 1.87 +9TH H42C C4 H43C 109.322 1.87 +9TH C3 C5 C6 126.000 3.00 +9TH C3 C5 C7 108.000 1.50 +9TH C6 C5 C7 126.000 3.00 +9TH C5 C6 H61C 109.590 1.50 +9TH C5 C6 H62C 109.590 1.50 +9TH C5 C6 H63C 109.590 1.50 +9TH H61C C6 H62C 109.322 1.87 +9TH H61C C6 H63C 109.322 1.87 +9TH H62C C6 H63C 109.322 1.87 +9TH C5 C7 C8 126.000 3.00 +9TH C5 C7 C9 108.000 1.50 +9TH C8 C7 C9 126.000 3.00 +9TH C7 C8 H81C 109.590 1.50 +9TH C7 C8 H82C 109.590 1.50 +9TH C7 C8 H83C 109.590 1.50 +9TH H81C C8 H82C 109.322 1.87 +9TH H81C C8 H83C 109.322 1.87 +9TH H82C C8 H83C 109.322 1.87 +9TH C1 C9 C7 108.000 1.50 +9TH C1 C9 C10 126.000 3.00 +9TH C7 C9 C10 126.000 3.00 +9TH C9 C10 H101 109.590 1.50 +9TH C9 C10 H102 109.590 1.50 +9TH C9 C10 H103 109.590 1.50 +9TH H101 C10 H102 109.322 1.87 +9TH H101 C10 H103 109.322 1.87 +9TH H102 C10 H103 109.322 1.87 +9TH CL IR N3 86.179 2.633 +9TH CL IR N21 86.188 2.637 +9TH CL IR C1 155.223 5.253 +9TH CL IR C5 95.392 3.512 +9TH CL IR C7 101.243 7.581 +9TH CL IR C9 135.217 11.586 +9TH CL IR C3 122.282 10.258 +9TH N3 IR N21 77.931 4.686 +9TH N3 IR C1 105.942 6.504 +9TH N3 IR C5 128.085 11.537 +9TH N3 IR C7 160.407 5.982 +9TH N3 IR C9 138.342 11.508 +9TH N3 IR C3 101.675 5.231 +9TH N21 IR C1 114.507 9.112 +9TH N21 IR C5 153.207 10.103 +9TH N21 IR C7 116.566 9.17 +9TH N21 IR C9 99.139 3.278 +9TH N21 IR C3 151.103 10.894 +9TH C1 IR C5 64.914 0.749 +9TH C1 IR C7 65.134 0.711 +9TH C1 IR C9 38.867 0.546 +9TH C1 IR C3 38.949 0.587 +9TH C5 IR C7 38.85 0.566 +9TH C5 IR C9 64.646 0.628 +9TH C5 IR C3 38.348 0.607 +9TH C7 IR C9 38.562 0.705 +9TH C7 IR C3 64.817 0.677 +9TH C9 IR C3 64.783 0.776 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9TH const_63 C28 C29 C32 C31 0.000 0.0 1 +9TH const_66 H29 C29 C32 S1 0.000 0.0 1 +9TH const_71 C27 C30 C31 C32 0.000 0.0 1 +9TH const_74 H30 C30 C31 H31 0.000 0.0 1 +9TH const_67 C30 C31 C32 C29 0.000 0.0 1 +9TH const_70 H31 C31 C32 S1 0.000 0.0 1 +9TH sp2_sp3_10 C29 C32 S1 O1 150.000 20.0 6 +9TH sp3_sp3_2 H21N N2 S1 O1 -60.000 10.0 3 +9TH sp2_sp3_17 C21 N3 S2 O3 120.000 20.0 6 +9TH sp2_sp3_21 C14 C13 S2 N3 30.000 20.0 6 +9TH sp2_sp3_8 S2 N3 C21 C22 120.000 20.0 6 +9TH sp2_sp3_2 C23 C22 C21 N3 -90.000 20.0 6 +9TH const_sp2_sp2_1 C18 C13 C14 C15 0.000 0.0 1 +9TH const_sp2_sp2_4 S2 C13 C14 H14 0.000 0.0 1 +9TH const_85 C14 C13 C18 C17 0.000 0.0 1 +9TH const_88 S2 C13 C18 H18 0.000 0.0 1 +9TH const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 +9TH const_sp2_sp2_8 H14 C14 C15 H15 0.000 0.0 1 +9TH const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 +9TH const_12 H15 C15 C16 H16 0.000 0.0 1 +9TH const_13 C15 C16 C17 C18 0.000 0.0 1 +9TH const_16 H16 C16 C17 H17 0.000 0.0 1 +9TH const_17 C16 C17 C18 C13 0.000 0.0 1 +9TH const_20 H17 C17 C18 H18 0.000 0.0 1 +9TH sp2_sp3_25 C3 C1 C11 H11C 150.000 20.0 6 +9TH const_21 C9 C1 C3 C5 0.000 0.0 1 +9TH const_24 C11 C1 C3 C4 0.000 0.0 1 +9TH const_89 C3 C1 C9 C7 0.000 0.0 1 +9TH const_92 C11 C1 C9 C10 0.000 0.0 1 +9TH const_37 N21 C22 C23 C26 0.000 0.0 1 +9TH const_40 C21 C22 C23 H23 0.000 0.0 1 +9TH const_75 C23 C22 N21 C24 0.000 0.0 1 +9TH sp2_sp3_31 C1 C3 C4 H41C 150.000 20.0 6 +9TH const_25 C1 C3 C5 C7 0.000 0.0 1 +9TH const_28 C4 C3 C5 C6 0.000 0.0 1 +9TH sp2_sp3_37 C3 C5 C6 H61C 150.000 20.0 6 +9TH const_29 C3 C5 C7 C9 0.000 0.0 1 +9TH const_32 C6 C5 C7 C8 0.000 0.0 1 +9TH sp2_sp3_43 C5 C7 C8 H81C 150.000 20.0 6 +9TH const_33 C5 C7 C9 C1 0.000 0.0 1 +9TH const_36 C8 C7 C9 C10 0.000 0.0 1 +9TH sp2_sp3_49 C1 C9 C10 H101 150.000 20.0 6 +9TH const_41 C22 C23 C26 C25 0.000 0.0 1 +9TH const_44 H23 C23 C26 C27 0.000 0.0 1 +9TH const_53 C25 C24 N21 C22 0.000 0.0 1 +9TH const_49 N21 C24 C25 C26 0.000 0.0 1 +9TH const_52 H24 C24 C25 H25 0.000 0.0 1 +9TH const_45 C24 C25 C26 C23 0.000 0.0 1 +9TH const_48 H25 C25 C26 C27 0.000 0.0 1 +9TH sp2_sp2_77 C23 C26 C27 C28 180.000 5.0 2 +9TH sp2_sp2_80 C25 C26 C27 C30 180.000 5.0 2 +9TH const_81 C28 C27 C30 C31 0.000 0.0 1 +9TH const_84 C26 C27 C30 H30 0.000 0.0 1 +9TH const_55 C30 C27 C28 C29 0.000 0.0 1 +9TH const_58 C26 C27 C28 H28 0.000 0.0 1 +9TH const_59 C27 C28 C29 C32 0.000 0.0 1 +9TH const_62 H28 C28 C29 H29 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9TH chir_1 S1 O1 O2 N2 both +9TH chir_2 S2 O3 O4 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9TH plan-1 C26 0.020 +9TH plan-1 C27 0.020 +9TH plan-1 C28 0.020 +9TH plan-1 C29 0.020 +9TH plan-1 C30 0.020 +9TH plan-1 C31 0.020 +9TH plan-1 C32 0.020 +9TH plan-1 H28 0.020 +9TH plan-1 H29 0.020 +9TH plan-1 H30 0.020 +9TH plan-1 H31 0.020 +9TH plan-1 S1 0.020 +9TH plan-2 C13 0.020 +9TH plan-2 C14 0.020 +9TH plan-2 C15 0.020 +9TH plan-2 C16 0.020 +9TH plan-2 C17 0.020 +9TH plan-2 C18 0.020 +9TH plan-2 H14 0.020 +9TH plan-2 H15 0.020 +9TH plan-2 H16 0.020 +9TH plan-2 H17 0.020 +9TH plan-2 H18 0.020 +9TH plan-2 S2 0.020 +9TH plan-3 C1 0.020 +9TH plan-3 C10 0.020 +9TH plan-3 C11 0.020 +9TH plan-3 C3 0.020 +9TH plan-3 C4 0.020 +9TH plan-3 C5 0.020 +9TH plan-3 C6 0.020 +9TH plan-3 C7 0.020 +9TH plan-3 C8 0.020 +9TH plan-3 C9 0.020 +9TH plan-4 C21 0.020 +9TH plan-4 C22 0.020 +9TH plan-4 C23 0.020 +9TH plan-4 C24 0.020 +9TH plan-4 C25 0.020 +9TH plan-4 C26 0.020 +9TH plan-4 C27 0.020 +9TH plan-4 H23 0.020 +9TH plan-4 H24 0.020 +9TH plan-4 H25 0.020 +9TH plan-4 N21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9TH ring-1 C27 YES +9TH ring-1 C28 YES +9TH ring-1 C29 YES +9TH ring-1 C30 YES +9TH ring-1 C31 YES +9TH ring-1 C32 YES +9TH ring-2 C13 YES +9TH ring-2 C14 YES +9TH ring-2 C15 YES +9TH ring-2 C16 YES +9TH ring-2 C17 YES +9TH ring-2 C18 YES +9TH ring-3 C1 YES +9TH ring-3 C3 YES +9TH ring-3 C5 YES +9TH ring-3 C7 YES +9TH ring-3 C9 YES +9TH ring-4 C22 YES +9TH ring-4 C23 YES +9TH ring-4 N21 YES +9TH ring-4 C24 YES +9TH ring-4 C25 YES +9TH ring-4 C26 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9TH acedrg 289 "dictionary generator" +9TH acedrg_database 12 "data source" +9TH rdkit 2019.09.1 "Chemoinformatics tool" +9TH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +9TH servalcat 0.4.62 'optimization tool' diff --git a/9/9ZQ.cif b/9/9ZQ.cif new file mode 100644 index 0000000000..5b84753ab2 --- /dev/null +++ b/9/9ZQ.cif @@ -0,0 +1,801 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9ZQ 9ZQ Ru(phen)2(dppz-11,12-Me2) NON-POLYMER 82 52 . + +data_comp_9ZQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9ZQ RU RU RU RU 0.00 32.288 -6.333 -5.011 +9ZQ C37 C37 C CR16 0 28.333 -8.193 -5.291 +9ZQ C38 C38 C CR16 0 29.726 -8.060 -5.223 +9ZQ C41 C41 C CR16 0 27.570 -7.076 -5.216 +9ZQ C35 C35 C CR66 0 28.178 -5.820 -5.074 +9ZQ C36 C36 C CR66 0 29.589 -5.774 -5.013 +9ZQ C29 C29 C CR66 0 30.245 -4.489 -4.866 +9ZQ N12 N12 N NRD6 0 30.352 -6.900 -5.089 +9ZQ C34 C34 C CR16 0 27.425 -4.609 -4.990 +9ZQ C33 C33 C CR16 0 28.030 -3.423 -4.854 +9ZQ C32 C32 C CR66 0 29.453 -3.321 -4.787 +9ZQ C40 C40 C CR16 0 30.114 -2.092 -4.645 +9ZQ C31 C31 C CR16 0 31.467 -2.053 -4.587 +9ZQ C30 C30 C CR16 0 32.177 -3.257 -4.672 +9ZQ N9 N9 N NRD6 0 31.605 -4.444 -4.807 +9ZQ N1 N1 N NRD6 0 34.196 -5.707 -4.988 +9ZQ C12 C12 C CR16 0 35.082 -5.522 -4.019 +9ZQ C11 C11 C CR16 0 36.398 -5.091 -4.229 +9ZQ C9 C9 C CR16 0 36.811 -4.841 -5.509 +9ZQ N8 N8 N NRD6 0 32.273 -6.621 -3.014 +9ZQ C28 C28 C CR16 0 31.971 -5.867 -1.967 +9ZQ C27 C27 C CR16 0 32.039 -6.309 -0.640 +9ZQ C42 C42 C CR16 0 32.435 -7.583 -0.400 +9ZQ C26 C26 C CR66 0 32.672 -7.901 -2.778 +9ZQ C25 C25 C CR66 0 32.767 -8.427 -1.470 +9ZQ C24 C24 C CR16 0 33.191 -9.778 -1.277 +9ZQ C23 C23 C CR16 0 33.503 -10.562 -2.315 +9ZQ C22 C22 C CR66 0 33.424 -10.081 -3.657 +9ZQ C43 C43 C CR16 0 33.744 -10.881 -4.764 +9ZQ C21 C21 C CR16 0 33.652 -10.373 -6.017 +9ZQ C20 C20 C CR16 0 33.233 -9.045 -6.173 +9ZQ C19 C19 C CR66 0 33.010 -8.752 -3.903 +9ZQ N5 N5 N NRD6 0 32.919 -8.246 -5.164 +9ZQ N2 N2 N NRD6 0 32.379 -6.081 -7.003 +9ZQ C1 C1 C CR66 0 33.623 -5.662 -7.338 +9ZQ C10 C10 C CR66 0 34.596 -5.461 -6.258 +9ZQ C8 C8 C CR66 0 35.913 -5.021 -6.567 +9ZQ C2 C2 C CR16 0 31.507 -6.260 -7.984 +9ZQ C3 C3 C CR16 0 31.791 -6.043 -9.338 +9ZQ C4 C4 C CR16 0 33.044 -5.619 -9.687 +9ZQ C5 C5 C CR66 0 34.002 -5.416 -8.686 +9ZQ C6 C6 C CR66 0 35.356 -4.964 -9.004 +9ZQ C7 C7 C CR66 0 36.303 -4.768 -7.954 +9ZQ N4 N4 N NRD6 0 37.544 -4.358 -8.199 +9ZQ N3 N3 N NRD6 0 35.669 -4.745 -10.278 +9ZQ C15 C15 C CR66 0 36.930 -4.327 -10.540 +9ZQ C13 C13 C CR66 0 37.875 -4.132 -9.492 +9ZQ C16 C16 C CR16 0 37.331 -4.076 -11.872 +9ZQ C17 C17 C CR6 0 38.600 -3.646 -12.185 +9ZQ C18 C18 C CR6 0 39.558 -3.452 -11.125 +9ZQ C14 C14 C CR16 0 39.177 -3.694 -9.825 +9ZQ C39 C39 C CH3 0 40.970 -2.985 -11.401 +9ZQ C44 C44 C CH3 0 38.955 -3.403 -13.636 +9ZQ H1 H1 H H 0 27.938 -9.042 -5.387 +9ZQ H2 H2 H H 0 30.250 -8.841 -5.275 +9ZQ H3 H3 H H 0 26.633 -7.140 -5.260 +9ZQ H4 H4 H H 0 26.485 -4.649 -5.031 +9ZQ H5 H5 H H 0 27.511 -2.639 -4.801 +9ZQ H6 H6 H H 0 29.615 -1.296 -4.590 +9ZQ H7 H7 H H 0 31.922 -1.234 -4.492 +9ZQ H8 H8 H H 0 33.117 -3.222 -4.631 +9ZQ H9 H9 H H 0 34.809 -5.691 -3.135 +9ZQ H10 H10 H H 0 36.984 -4.978 -3.502 +9ZQ H11 H11 H H 0 37.693 -4.551 -5.669 +9ZQ H12 H12 H H 0 31.696 -4.981 -2.127 +9ZQ H13 H13 H H 0 31.813 -5.733 0.069 +9ZQ H14 H14 H H 0 32.488 -7.903 0.483 +9ZQ H15 H15 H H 0 33.251 -10.119 -0.401 +9ZQ H16 H16 H H 0 33.780 -11.450 -2.161 +9ZQ H17 H17 H H 0 34.023 -11.770 -4.634 +9ZQ H18 H18 H H 0 33.864 -10.899 -6.767 +9ZQ H19 H19 H H 0 33.172 -8.699 -7.046 +9ZQ H20 H20 H H 0 30.642 -6.551 -7.757 +9ZQ H21 H21 H H 0 31.131 -6.187 -9.993 +9ZQ H22 H22 H H 0 33.253 -5.468 -10.593 +9ZQ H23 H23 H H 0 36.701 -4.206 -12.566 +9ZQ H24 H24 H H 0 39.803 -3.565 -9.127 +9ZQ H25 H25 H H 0 41.451 -2.856 -10.566 +9ZQ H26 H26 H H 0 40.951 -2.139 -11.880 +9ZQ H27 H27 H H 0 41.439 -3.650 -11.934 +9ZQ H28 H28 H H 0 39.271 -2.491 -13.751 +9ZQ H29 H29 H H 0 38.175 -3.536 -14.201 +9ZQ H30 H30 H H 0 39.651 -4.024 -13.912 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9ZQ C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +9ZQ C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +9ZQ C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +9ZQ C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +9ZQ N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +9ZQ C40 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +9ZQ C31 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C30 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +9ZQ N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C28 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +9ZQ C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +9ZQ C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +9ZQ C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +9ZQ C43 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +9ZQ C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +9ZQ N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +9ZQ C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +9ZQ C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +9ZQ C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +9ZQ C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +9ZQ C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +9ZQ C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +9ZQ C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +9ZQ C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +9ZQ C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +9ZQ N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +9ZQ N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +9ZQ C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +9ZQ C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +9ZQ C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|C<3>} +9ZQ C17 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118.847 1.50 +9ZQ C30 C31 H7 120.469 1.50 +9ZQ C40 C31 H7 120.684 1.50 +9ZQ N9 C30 C31 124.025 1.50 +9ZQ N9 C30 H8 117.783 1.50 +9ZQ C31 C30 H8 118.192 1.50 +9ZQ C29 N9 C30 117.541 1.50 +9ZQ C10 N1 C12 117.185 1.50 +9ZQ N1 C12 C11 124.071 1.50 +9ZQ N1 C12 H9 117.760 1.50 +9ZQ C11 C12 H9 118.169 1.50 +9ZQ C9 C11 C12 118.678 1.50 +9ZQ C9 C11 H10 120.851 1.50 +9ZQ C12 C11 H10 120.472 1.50 +9ZQ C8 C9 C11 119.240 1.50 +9ZQ C8 C9 H11 120.369 1.50 +9ZQ C11 C9 H11 120.391 1.50 +9ZQ C26 N8 C28 117.541 1.50 +9ZQ N8 C28 C27 124.025 1.50 +9ZQ N8 C28 H12 117.783 1.50 +9ZQ C27 C28 H12 118.192 1.50 +9ZQ C28 C27 C42 118.847 1.50 +9ZQ C28 C27 H13 120.469 1.50 +9ZQ C42 C27 H13 120.684 1.50 +9ZQ C25 C42 C27 119.906 1.50 +9ZQ C25 C42 H14 119.879 1.50 +9ZQ C27 C42 H14 120.215 1.50 +9ZQ C19 C26 N8 118.538 1.50 +9ZQ C19 C26 C25 119.168 1.50 +9ZQ N8 C26 C25 122.294 1.50 +9ZQ C26 C25 C24 119.660 1.50 +9ZQ C26 C25 C42 117.387 1.50 +9ZQ C24 C25 C42 122.953 1.50 +9ZQ C23 C24 C25 121.167 1.50 +9ZQ C23 C24 H15 119.635 1.50 +9ZQ C25 C24 H15 119.198 1.50 +9ZQ C22 C23 C24 121.167 1.50 +9ZQ C22 C23 H16 119.198 1.50 +9ZQ C24 C23 H16 119.635 1.50 +9ZQ C43 C22 C19 117.382 1.50 +9ZQ C43 C22 C23 122.953 1.50 +9ZQ C19 C22 C23 119.665 1.50 +9ZQ C21 C43 C22 119.906 1.50 +9ZQ C21 C43 H17 120.215 1.50 +9ZQ C22 C43 H17 119.879 1.50 +9ZQ C20 C21 C43 118.847 1.50 +9ZQ C20 C21 H18 120.469 1.50 +9ZQ C43 C21 H18 120.684 1.50 +9ZQ C21 C20 N5 124.025 1.50 +9ZQ C21 C20 H19 118.192 1.50 +9ZQ N5 C20 H19 117.783 1.50 +9ZQ N5 C19 C22 122.294 1.50 +9ZQ N5 C19 C26 118.538 1.50 +9ZQ C22 C19 C26 119.168 1.50 +9ZQ C20 N5 C19 117.541 1.50 +9ZQ C2 N2 C1 117.185 1.50 +9ZQ C5 C1 N2 122.586 1.50 +9ZQ C5 C1 C10 119.954 1.50 +9ZQ N2 C1 C10 117.460 1.50 +9ZQ C1 C10 C8 119.954 1.50 +9ZQ C1 C10 N1 117.460 1.50 +9ZQ C8 C10 N1 122.586 1.50 +9ZQ C7 C8 C10 120.424 1.50 +9ZQ C7 C8 C9 121.337 1.50 +9ZQ C10 C8 C9 118.239 1.50 +9ZQ C3 C2 N2 124.071 1.50 +9ZQ C3 C2 H20 118.169 1.50 +9ZQ N2 C2 H20 117.760 1.50 +9ZQ C4 C3 C2 118.678 1.50 +9ZQ C4 C3 H21 120.851 1.50 +9ZQ C2 C3 H21 120.472 1.50 +9ZQ C3 C4 C5 119.240 1.50 +9ZQ C3 C4 H22 120.391 1.50 +9ZQ C5 C4 H22 120.369 1.50 +9ZQ C4 C5 C6 121.337 1.50 +9ZQ C4 C5 C1 118.239 1.50 +9ZQ C6 C5 C1 120.424 1.50 +9ZQ N3 C6 C5 118.567 1.50 +9ZQ N3 C6 C7 121.811 1.50 +9ZQ C5 C6 C7 119.623 1.50 +9ZQ C6 C7 N4 121.811 1.50 +9ZQ C6 C7 C8 119.623 1.50 +9ZQ N4 C7 C8 118.567 1.50 +9ZQ C13 N4 C7 116.796 1.50 +9ZQ C15 N3 C6 116.796 1.50 +9ZQ C16 C15 N3 119.645 1.50 +9ZQ C16 C15 C13 118.961 1.50 +9ZQ N3 C15 C13 121.394 1.50 +9ZQ C15 C13 C14 118.952 1.50 +9ZQ C15 C13 N4 121.394 1.50 +9ZQ C14 C13 N4 119.654 1.50 +9ZQ C17 C16 C15 121.666 1.50 +9ZQ C17 C16 H23 119.374 1.50 +9ZQ C15 C16 H23 118.960 1.63 +9ZQ C44 C17 C16 120.023 1.50 +9ZQ C44 C17 C18 120.604 1.50 +9ZQ C16 C17 C18 119.373 1.50 +9ZQ C17 C18 C39 120.604 1.50 +9ZQ C17 C18 C14 119.373 1.50 +9ZQ C39 C18 C14 120.023 1.50 +9ZQ C18 C14 C13 121.666 1.50 +9ZQ C18 C14 H24 119.374 1.50 +9ZQ C13 C14 H24 118.960 1.63 +9ZQ C18 C39 H25 109.566 1.50 +9ZQ C18 C39 H26 109.566 1.50 +9ZQ C18 C39 H27 109.566 1.50 +9ZQ H25 C39 H26 109.334 1.91 +9ZQ H25 C39 H27 109.334 1.91 +9ZQ H26 C39 H27 109.334 1.91 +9ZQ C17 C44 H28 109.566 1.50 +9ZQ C17 C44 H29 109.566 1.50 +9ZQ C17 C44 H30 109.566 1.50 +9ZQ H28 C44 H29 109.334 1.91 +9ZQ H28 C44 H30 109.334 1.91 +9ZQ H29 C44 H30 109.334 1.91 +9ZQ N2 RU N12 90.003 2.689 +9ZQ N2 RU N8 180.0 3.121 +9ZQ N2 RU N5 90.003 2.689 +9ZQ N2 RU N1 90.003 2.689 +9ZQ N2 RU N9 90.003 2.689 +9ZQ N12 RU N8 90.003 2.689 +9ZQ N12 RU N5 90.003 2.689 +9ZQ N12 RU N1 180.0 3.121 +9ZQ N12 RU N9 90.003 2.689 +9ZQ N8 RU N5 90.003 2.689 +9ZQ N8 RU N1 90.003 2.689 +9ZQ N8 RU N9 90.003 2.689 +9ZQ N5 RU N1 90.003 2.689 +9ZQ N5 RU N9 180.0 3.121 +9ZQ N1 RU N9 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9ZQ const_171 C41 C37 C38 N12 0.000 0.0 1 +9ZQ const_174 H1 C37 C38 H2 0.000 0.0 1 +9ZQ const_189 C38 C37 C41 C35 0.000 0.0 1 +9ZQ const_192 H1 C37 C41 H3 0.000 0.0 1 +9ZQ const_143 C30 C31 C40 C32 0.000 0.0 1 +9ZQ const_146 H7 C31 C40 H6 0.000 0.0 1 +9ZQ const_139 N9 C30 C31 C40 0.000 0.0 1 +9ZQ const_142 H8 C30 C31 H7 0.000 0.0 1 +9ZQ const_137 C31 C30 N9 C29 0.000 0.0 1 +9ZQ const_197 C11 C12 N1 C10 0.000 0.0 1 +9ZQ const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 +9ZQ const_15 C9 C11 C12 N1 0.000 0.0 1 +9ZQ const_18 H10 C11 C12 H9 0.000 0.0 1 +9ZQ const_11 C12 C11 C9 C8 0.000 0.0 1 +9ZQ const_14 H10 C11 C9 H11 0.000 0.0 1 +9ZQ const_sp2_sp2_7 C10 C8 C9 C11 0.000 0.0 1 +9ZQ const_10 C7 C8 C9 H11 0.000 0.0 1 +9ZQ const_199 C27 C28 N8 C26 0.000 0.0 1 +9ZQ const_117 C25 C26 N8 C28 0.000 0.0 1 +9ZQ const_131 C42 C27 C28 N8 0.000 0.0 1 +9ZQ const_134 H13 C27 C28 H12 0.000 0.0 1 +9ZQ const_175 C37 C38 N12 C36 0.000 0.0 1 +9ZQ const_127 C28 C27 C42 C25 0.000 0.0 1 +9ZQ const_130 H13 C27 C42 H14 0.000 0.0 1 +9ZQ const_123 C26 C25 C42 C27 0.000 0.0 1 +9ZQ const_126 C24 C25 C42 H14 0.000 0.0 1 +9ZQ const_119 C24 C25 C26 C19 0.000 0.0 1 +9ZQ const_122 C42 C25 C26 N8 0.000 0.0 1 +9ZQ const_83 C22 C19 C26 C25 0.000 0.0 1 +9ZQ const_86 N5 C19 C26 N8 0.000 0.0 1 +9ZQ const_99 C23 C24 C25 C26 0.000 0.0 1 +9ZQ const_102 H15 C24 C25 C42 0.000 0.0 1 +9ZQ const_95 C22 C23 C24 C25 0.000 0.0 1 +9ZQ const_98 H16 C23 C24 H15 0.000 0.0 1 +9ZQ const_91 C19 C22 C23 C24 0.000 0.0 1 +9ZQ const_94 C43 C22 C23 H16 0.000 0.0 1 +9ZQ const_67 C19 C22 C43 C21 0.000 0.0 1 +9ZQ const_70 C23 C22 C43 H17 0.000 0.0 1 +9ZQ const_87 N5 C19 C22 C43 0.000 0.0 1 +9ZQ const_90 C26 C19 C22 C23 0.000 0.0 1 +9ZQ const_71 C20 C21 C43 C22 0.000 0.0 1 +9ZQ const_74 H18 C21 C43 H17 0.000 0.0 1 +9ZQ const_75 N5 C20 C21 C43 0.000 0.0 1 +9ZQ const_78 H19 C20 C21 H18 0.000 0.0 1 +9ZQ const_79 C21 C20 N5 C19 0.000 0.0 1 +9ZQ const_179 C36 C35 C41 C37 0.000 0.0 1 +9ZQ const_182 C34 C35 C41 H3 0.000 0.0 1 +9ZQ const_81 C22 C19 N5 C20 0.000 0.0 1 +9ZQ const_183 C5 C1 N2 C2 0.000 0.0 1 +9ZQ const_103 C3 C2 N2 C1 0.000 0.0 1 +9ZQ const_185 C5 C1 C10 C8 0.000 0.0 1 +9ZQ const_188 N2 C1 C10 N1 0.000 0.0 1 +9ZQ const_19 N2 C1 C5 C4 0.000 0.0 1 +9ZQ const_22 C10 C1 C5 C6 0.000 0.0 1 +9ZQ const_sp2_sp2_3 C1 C10 C8 C7 0.000 0.0 1 +9ZQ const_sp2_sp2_6 N1 C10 C8 C9 0.000 0.0 1 +9ZQ const_31 C6 C7 C8 C10 0.000 0.0 1 +9ZQ const_34 N4 C7 C8 C9 0.000 0.0 1 +9ZQ const_105 N2 C2 C3 C4 0.000 0.0 1 +9ZQ const_108 H20 C2 C3 H21 0.000 0.0 1 +9ZQ const_109 C2 C3 C4 C5 0.000 0.0 1 +9ZQ const_112 H21 C3 C4 H22 0.000 0.0 1 +9ZQ const_113 C3 C4 C5 C1 0.000 0.0 1 +9ZQ const_116 H22 C4 C5 C6 0.000 0.0 1 +9ZQ const_23 C1 C5 C6 C7 0.000 0.0 1 +9ZQ const_26 C4 C5 C6 N3 0.000 0.0 1 +9ZQ const_151 C41 C35 C36 N12 0.000 0.0 1 +9ZQ const_154 C34 C35 C36 C29 0.000 0.0 1 +9ZQ const_193 C33 C34 C35 C36 0.000 0.0 1 +9ZQ const_196 H4 C34 C35 C41 0.000 0.0 1 +9ZQ const_27 N3 C6 C7 N4 0.000 0.0 1 +9ZQ const_30 C5 C6 C7 C8 0.000 0.0 1 +9ZQ const_55 C7 C6 N3 C15 0.000 0.0 1 +9ZQ const_65 C6 C7 N4 C13 0.000 0.0 1 +9ZQ const_63 C15 C13 N4 C7 0.000 0.0 1 +9ZQ const_57 C13 C15 N3 C6 0.000 0.0 1 +9ZQ const_59 C14 C13 C15 C16 0.000 0.0 1 +9ZQ const_62 N4 C13 C15 N3 0.000 0.0 1 +9ZQ const_35 C13 C15 C16 C17 0.000 0.0 1 +9ZQ const_38 N3 C15 C16 H23 0.000 0.0 1 +9ZQ const_51 C15 C13 C14 C18 0.000 0.0 1 +9ZQ const_54 N4 C13 C14 H24 0.000 0.0 1 +9ZQ const_39 C15 C16 C17 C18 0.000 0.0 1 +9ZQ const_42 H23 C16 C17 C44 0.000 0.0 1 +9ZQ const_43 C16 C17 C18 C14 0.000 0.0 1 +9ZQ const_46 C44 C17 C18 C39 0.000 0.0 1 +9ZQ sp2_sp3_1 C16 C17 C44 H28 150.000 20.0 6 +9ZQ const_47 C13 C14 C18 C17 0.000 0.0 1 +9ZQ const_50 H24 C14 C18 C39 0.000 0.0 1 +9ZQ sp2_sp3_7 C17 C18 C39 H25 150.000 20.0 6 +9ZQ const_155 C32 C29 C36 C35 0.000 0.0 1 +9ZQ const_158 N9 C29 C36 N12 0.000 0.0 1 +9ZQ const_177 C35 C36 N12 C38 0.000 0.0 1 +9ZQ const_135 C32 C29 N9 C30 0.000 0.0 1 +9ZQ const_159 C36 C29 C32 C33 0.000 0.0 1 +9ZQ const_162 N9 C29 C32 C40 0.000 0.0 1 +9ZQ const_167 C32 C33 C34 C35 0.000 0.0 1 +9ZQ const_170 H5 C33 C34 H4 0.000 0.0 1 +9ZQ const_163 C29 C32 C33 C34 0.000 0.0 1 +9ZQ const_166 C40 C32 C33 H5 0.000 0.0 1 +9ZQ const_147 C29 C32 C40 C31 0.000 0.0 1 +9ZQ const_150 C33 C32 C40 H6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9ZQ plan-1 C29 0.020 +9ZQ plan-1 C34 0.020 +9ZQ plan-1 C35 0.020 +9ZQ plan-1 C36 0.020 +9ZQ plan-1 C37 0.020 +9ZQ plan-1 C38 0.020 +9ZQ plan-1 C41 0.020 +9ZQ plan-1 H1 0.020 +9ZQ plan-1 H2 0.020 +9ZQ plan-1 H3 0.020 +9ZQ plan-1 N12 0.020 +9ZQ plan-2 C29 0.020 +9ZQ plan-2 C30 0.020 +9ZQ plan-2 C31 0.020 +9ZQ plan-2 C32 0.020 +9ZQ plan-2 C33 0.020 +9ZQ plan-2 C36 0.020 +9ZQ plan-2 C40 0.020 +9ZQ plan-2 H6 0.020 +9ZQ plan-2 H7 0.020 +9ZQ plan-2 H8 0.020 +9ZQ plan-2 N9 0.020 +9ZQ plan-3 C1 0.020 +9ZQ plan-3 C10 0.020 +9ZQ plan-3 C11 0.020 +9ZQ plan-3 C12 0.020 +9ZQ plan-3 C7 0.020 +9ZQ plan-3 C8 0.020 +9ZQ plan-3 C9 0.020 +9ZQ plan-3 H10 0.020 +9ZQ plan-3 H11 0.020 +9ZQ plan-3 H9 0.020 +9ZQ plan-3 N1 0.020 +9ZQ plan-4 C19 0.020 +9ZQ plan-4 C24 0.020 +9ZQ plan-4 C25 0.020 +9ZQ plan-4 C26 0.020 +9ZQ plan-4 C27 0.020 +9ZQ plan-4 C28 0.020 +9ZQ plan-4 C42 0.020 +9ZQ plan-4 H12 0.020 +9ZQ plan-4 H13 0.020 +9ZQ plan-4 H14 0.020 +9ZQ plan-4 N8 0.020 +9ZQ plan-5 C19 0.020 +9ZQ plan-5 C22 0.020 +9ZQ plan-5 C23 0.020 +9ZQ plan-5 C24 0.020 +9ZQ plan-5 C25 0.020 +9ZQ plan-5 C26 0.020 +9ZQ plan-5 C42 0.020 +9ZQ plan-5 C43 0.020 +9ZQ plan-5 H15 0.020 +9ZQ plan-5 H16 0.020 +9ZQ plan-5 N5 0.020 +9ZQ plan-5 N8 0.020 +9ZQ plan-6 C19 0.020 +9ZQ plan-6 C20 0.020 +9ZQ plan-6 C21 0.020 +9ZQ plan-6 C22 0.020 +9ZQ plan-6 C23 0.020 +9ZQ plan-6 C26 0.020 +9ZQ plan-6 C43 0.020 +9ZQ plan-6 H17 0.020 +9ZQ plan-6 H18 0.020 +9ZQ plan-6 H19 0.020 +9ZQ plan-6 N5 0.020 +9ZQ plan-7 C1 0.020 +9ZQ plan-7 C10 0.020 +9ZQ plan-7 C2 0.020 +9ZQ plan-7 C3 0.020 +9ZQ plan-7 C4 0.020 +9ZQ plan-7 C5 0.020 +9ZQ plan-7 C6 0.020 +9ZQ plan-7 H20 0.020 +9ZQ plan-7 H21 0.020 +9ZQ plan-7 H22 0.020 +9ZQ plan-7 N2 0.020 +9ZQ plan-8 C1 0.020 +9ZQ plan-8 C10 0.020 +9ZQ plan-8 C4 0.020 +9ZQ plan-8 C5 0.020 +9ZQ plan-8 C6 0.020 +9ZQ plan-8 C7 0.020 +9ZQ plan-8 C8 0.020 +9ZQ plan-8 C9 0.020 +9ZQ plan-8 N1 0.020 +9ZQ plan-8 N2 0.020 +9ZQ plan-8 N3 0.020 +9ZQ plan-8 N4 0.020 +9ZQ plan-9 C29 0.020 +9ZQ plan-9 C32 0.020 +9ZQ plan-9 C33 0.020 +9ZQ plan-9 C34 0.020 +9ZQ plan-9 C35 0.020 +9ZQ plan-9 C36 0.020 +9ZQ plan-9 C40 0.020 +9ZQ plan-9 C41 0.020 +9ZQ plan-9 H4 0.020 +9ZQ plan-9 H5 0.020 +9ZQ plan-9 N12 0.020 +9ZQ plan-9 N9 0.020 +9ZQ plan-10 C13 0.020 +9ZQ plan-10 C14 0.020 +9ZQ plan-10 C15 0.020 +9ZQ plan-10 C16 0.020 +9ZQ plan-10 C5 0.020 +9ZQ plan-10 C6 0.020 +9ZQ plan-10 C7 0.020 +9ZQ plan-10 C8 0.020 +9ZQ plan-10 N3 0.020 +9ZQ plan-10 N4 0.020 +9ZQ plan-11 C13 0.020 +9ZQ plan-11 C14 0.020 +9ZQ plan-11 C15 0.020 +9ZQ plan-11 C16 0.020 +9ZQ plan-11 C17 0.020 +9ZQ plan-11 C18 0.020 +9ZQ plan-11 C39 0.020 +9ZQ plan-11 C44 0.020 +9ZQ plan-11 H23 0.020 +9ZQ plan-11 H24 0.020 +9ZQ plan-11 N3 0.020 +9ZQ plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9ZQ ring-1 C37 YES +9ZQ ring-1 C38 YES +9ZQ ring-1 C41 YES +9ZQ ring-1 C35 YES +9ZQ ring-1 C36 YES +9ZQ ring-1 N12 YES +9ZQ ring-2 C29 YES +9ZQ ring-2 C32 YES +9ZQ ring-2 C40 YES +9ZQ ring-2 C31 YES +9ZQ ring-2 C30 YES +9ZQ ring-2 N9 YES +9ZQ ring-3 N1 YES +9ZQ ring-3 C12 YES +9ZQ ring-3 C11 YES +9ZQ ring-3 C9 YES +9ZQ ring-3 C10 YES +9ZQ ring-3 C8 YES +9ZQ ring-4 N8 YES +9ZQ ring-4 C28 YES +9ZQ ring-4 C27 YES +9ZQ ring-4 C42 YES +9ZQ ring-4 C26 YES +9ZQ ring-4 C25 YES +9ZQ ring-5 C26 YES +9ZQ ring-5 C25 YES +9ZQ ring-5 C24 YES +9ZQ ring-5 C23 YES +9ZQ ring-5 C22 YES +9ZQ ring-5 C19 YES +9ZQ ring-6 C22 YES +9ZQ ring-6 C43 YES +9ZQ ring-6 C21 YES +9ZQ ring-6 C20 YES +9ZQ ring-6 C19 YES +9ZQ ring-6 N5 YES +9ZQ ring-7 N2 YES +9ZQ ring-7 C1 YES +9ZQ ring-7 C2 YES +9ZQ ring-7 C3 YES +9ZQ ring-7 C4 YES +9ZQ ring-7 C5 YES +9ZQ ring-8 C1 YES +9ZQ ring-8 C10 YES +9ZQ ring-8 C8 YES +9ZQ ring-8 C5 YES +9ZQ ring-8 C6 YES +9ZQ ring-8 C7 YES +9ZQ ring-9 C35 YES +9ZQ ring-9 C36 YES +9ZQ ring-9 C29 YES +9ZQ ring-9 C34 YES +9ZQ ring-9 C33 YES +9ZQ ring-9 C32 YES +9ZQ ring-10 C6 YES +9ZQ ring-10 C7 YES +9ZQ ring-10 N4 YES +9ZQ ring-10 N3 YES +9ZQ ring-10 C15 YES +9ZQ ring-10 C13 YES +9ZQ ring-11 C15 YES +9ZQ ring-11 C13 YES +9ZQ ring-11 C16 YES +9ZQ ring-11 C17 YES +9ZQ ring-11 C18 YES +9ZQ ring-11 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9ZQ acedrg 290 "dictionary generator" +9ZQ acedrg_database 12 "data source" +9ZQ rdkit 2019.09.1 "Chemoinformatics tool" +9ZQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +9ZQ servalcat 0.4.62 'optimization tool' diff --git a/a/A6R.cif b/a/A6R.cif new file mode 100644 index 0000000000..195f9340d9 --- /dev/null +++ b/a/A6R.cif @@ -0,0 +1,200 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A6R A6R arsenoplatin-1 NON-POLYMER 19 11 . + +data_comp_A6R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A6R PT1 PT1 PT PT 1.00 29.095 -26.565 90.413 +A6R C2 C2 C CH3 0 26.246 -28.774 88.133 +A6R C3 C3 C C 0 31.301 -27.783 91.598 +A6R C4 C4 C CH3 0 32.427 -28.249 92.475 +A6R AS1 AS1 AS AS 1 29.114 -28.928 90.671 +A6R O1 O1 O O 0 28.417 -28.938 89.096 +A6R O2 O2 O O 0 30.823 -28.731 90.784 +A6R O3 O3 O OH1 0 28.436 -30.112 91.751 +A6R O4 O4 O OH1 0 29.741 -30.305 89.850 +A6R N1 N1 N NSP -1 27.487 -26.853 89.244 +A6R N2 N2 N NSP -1 30.755 -26.574 91.544 +A6R C1 C1 C C 0 27.390 -28.116 88.849 +A6R H1 H1 H H 0 26.449 -29.709 87.980 +A6R H2 H2 H H 0 26.101 -28.334 87.282 +A6R H3 H3 H H 0 25.444 -28.704 88.672 +A6R H4 H4 H H 0 32.610 -29.186 92.306 +A6R H5 H5 H H 0 32.182 -28.132 93.405 +A6R H6 H6 H H 0 33.222 -27.728 92.286 +A6R H7 H7 H H 0 28.220 -30.847 91.391 +A6R H8 H8 H H 0 30.238 -30.810 90.322 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A6R C2 C(CNO)(H)3 +A6R C3 C(CH3)(OAs)(N) +A6R C4 C(CNO)(H)3 +A6R AS1 As(OC)2(OH)2 +A6R O1 O(AsO3)(CCN) +A6R O2 O(AsO3)(CCN) +A6R O3 O(AsO3)(H) +A6R O4 O(AsO3)(H) +A6R N1 N(CCO) +A6R N2 N(CCO) +A6R C1 C(CH3)(OAs)(N) +A6R H1 H(CCHH) +A6R H2 H(CCHH) +A6R H3 H(CCHH) +A6R H4 H(CCHH) +A6R H5 H(CCHH) +A6R H6 H(CCHH) +A6R H7 H(OAs) +A6R H8 H(OAs) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A6R PT1 AS1 SING n 2.39 0.04 2.39 0.04 +A6R PT1 N1 SING n 2.04 0.05 2.04 0.05 +A6R PT1 N2 SING n 2.04 0.05 2.04 0.05 +A6R C2 C1 SINGLE n 1.498 0.0200 1.498 0.0200 +A6R C3 C4 SINGLE n 1.498 0.0200 1.498 0.0200 +A6R C3 O2 SINGLE n 1.333 0.0179 1.333 0.0179 +A6R C3 N2 DOUBLE n 1.327 0.0200 1.327 0.0200 +A6R AS1 O1 SINGLE n 1.706 0.0136 1.706 0.0136 +A6R AS1 O2 SINGLE n 1.706 0.0136 1.706 0.0136 +A6R AS1 O3 SINGLE n 1.710 0.0171 1.710 0.0171 +A6R AS1 O4 SINGLE n 1.710 0.0171 1.710 0.0171 +A6R O1 C1 SINGLE n 1.333 0.0179 1.333 0.0179 +A6R N1 C1 DOUBLE n 1.327 0.0200 1.327 0.0200 +A6R C2 H1 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C2 H2 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C2 H3 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C4 H4 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C4 H5 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R C4 H6 SINGLE n 1.092 0.0100 0.969 0.0199 +A6R O3 H7 SINGLE n 0.972 0.0180 0.846 0.0200 +A6R O4 H8 SINGLE n 0.972 0.0180 0.846 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A6R PT1 N1 C1 120.00 5.0 +A6R PT1 N2 C3 120.00 5.0 +A6R C1 C2 H1 109.542 1.50 +A6R C1 C2 H2 109.542 1.50 +A6R C1 C2 H3 109.542 1.50 +A6R H1 C2 H2 109.363 2.66 +A6R H1 C2 H3 109.363 2.66 +A6R H2 C2 H3 109.363 2.66 +A6R C4 C3 O2 112.720 3.00 +A6R C4 C3 N2 128.289 3.00 +A6R O2 C3 N2 118.991 3.00 +A6R C3 C4 H4 109.542 1.50 +A6R C3 C4 H5 109.542 1.50 +A6R C3 C4 H6 109.542 1.50 +A6R H4 C4 H5 109.363 2.66 +A6R H4 C4 H6 109.363 2.66 +A6R H5 C4 H6 109.363 2.66 +A6R O1 AS1 O2 105.503 3.00 +A6R O1 AS1 O3 105.503 3.00 +A6R O1 AS1 O4 105.503 3.00 +A6R O2 AS1 O3 105.503 3.00 +A6R O2 AS1 O4 105.503 3.00 +A6R O3 AS1 O4 105.503 3.00 +A6R AS1 O1 C1 117.018 3.00 +A6R C3 O2 AS1 117.018 3.00 +A6R AS1 O3 H7 111.237 3.00 +A6R AS1 O4 H8 111.237 3.00 +A6R C2 C1 O1 112.720 3.00 +A6R C2 C1 N1 128.289 3.00 +A6R O1 C1 N1 118.991 3.00 +A6R N2 PT1 AS1 90.0 5.0 +A6R N2 PT1 N1 180.0 5.0 +A6R AS1 PT1 N1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A6R sp2_sp3_1 O1 C1 C2 H1 0.000 20.0 6 +A6R sp2_sp3_7 O2 C3 C4 H4 0.000 20.0 6 +A6R sp2_sp2_1 C4 C3 O2 AS1 180.000 5.0 2 +A6R sp3_sp3_1 O2 AS1 O1 C1 180.000 20.0 3 +A6R sp3_sp3_4 O1 AS1 O2 C3 180.000 20.0 3 +A6R sp3_sp3_8 O1 AS1 O3 H7 60.000 10.0 3 +A6R sp3_sp3_10 O1 AS1 O4 H8 180.000 10.0 3 +A6R sp2_sp2_3 C2 C1 O1 AS1 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +A6R chir_1 AS1 O1 O2 O3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A6R plan-1 C3 0.020 +A6R plan-1 C4 0.020 +A6R plan-1 N2 0.020 +A6R plan-1 O2 0.020 +A6R plan-2 C1 0.020 +A6R plan-2 C2 0.020 +A6R plan-2 N1 0.020 +A6R plan-2 O1 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A6R acedrg 288 "dictionary generator" +A6R acedrg_database 12 "data source" +A6R rdkit 2019.09.1 "Chemoinformatics tool" +A6R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +A6R servalcat 0.4.62 'optimization tool' diff --git a/a/A71.cif b/a/A71.cif index 3204e6eea2..ee2c92b029 100644 --- a/a/A71.cif +++ b/a/A71.cif @@ -7,55 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A71 A71 '(6-AMINOHEXYLAMINE)(TRIAMMINE) PLATI' NON-POLYMER 37 12 . +A71 A71 "(6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX" NON-POLYMER 36 11 . data_comp_A71 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A71 N1 N NH2 0.000 0.000 0.000 0.000 -A71 HN11 H H 0.000 -0.325 0.218 0.942 -A71 HN12 H H 0.000 -0.558 0.327 -0.788 -A71 C2 C CH2 0.000 1.267 -0.782 -0.221 -A71 H21 H H 0.000 1.429 -0.942 -1.289 -A71 H22 H H 0.000 1.206 -1.748 0.286 -A71 C3 C CH2 0.000 2.443 0.036 0.364 -A71 H31 H H 0.000 2.397 -0.011 1.454 -A71 H32 H H 0.000 2.345 1.074 0.041 -A71 C4 C CH2 0.000 3.795 -0.530 -0.119 -A71 H41 H H 0.000 3.623 -1.541 -0.494 -A71 H42 H H 0.000 4.469 -0.570 0.739 -A71 C5 C CH2 0.000 4.424 0.331 -1.229 -A71 H51 H H 0.000 4.590 1.326 -0.811 -A71 H52 H H 0.000 3.696 0.395 -2.040 -A71 C6 C CH2 0.000 5.758 -0.229 -1.776 -A71 H61 H H 0.000 5.678 -1.315 -1.861 -A71 H62 H H 0.000 6.560 0.022 -1.078 -A71 C7 C CH2 0.000 6.072 0.375 -3.159 -A71 H71 H H 0.000 5.152 0.545 -3.721 -A71 H72 H H 0.000 6.728 -0.287 -3.728 -A71 N8 N NT2 0.000 6.759 1.674 -2.924 -A71 HN81 H H 0.000 6.120 2.283 -2.387 -A71 HN82 H H 0.000 6.954 2.106 -3.842 -A71 PT PT PT 0.000 8.460 1.449 -1.921 -A71 N11 N NT3 0.000 10.214 1.307 -1.002 -A71 H113 H H 0.000 10.887 0.845 -1.578 -A71 H112 H H 0.000 10.080 0.784 -0.160 -A71 H111 H H 0.000 10.543 2.223 -0.775 -A71 N10 N NT3 0.000 9.308 0.830 -3.599 -A71 H103 H H 0.000 8.859 -0.007 -3.910 -A71 H102 H H 0.000 10.277 0.647 -3.434 -A71 H101 H H 0.000 9.216 1.538 -4.300 -A71 N9 N NT3 0.000 7.611 2.055 -0.268 -A71 HN93 H H 0.000 6.641 2.235 -0.438 -A71 HN92 H H 0.000 8.055 2.894 0.047 -A71 HN91 H H 0.000 7.701 1.347 0.432 +A71 PT PT PT PT 0.00 -3.319 24.915 5.775 +A71 N1 N1 N N32 0 -4.634 16.212 3.271 +A71 C2 C2 C CH2 0 -4.945 17.325 4.179 +A71 C3 C3 C CH2 0 -4.849 18.703 3.544 +A71 C4 C4 C CH2 0 -5.095 19.871 4.505 +A71 C5 C5 C CH2 0 -3.861 20.466 5.184 +A71 C6 C6 C CH2 0 -4.137 21.613 6.159 +A71 C7 C7 C CH2 0 -2.892 22.222 6.783 +A71 N8 N8 N N32 0 -2.192 23.242 5.983 +A71 N9 N9 N N33 0 -3.865 24.393 3.899 +A71 N10 N10 N N33 0 -2.835 25.539 7.638 +A71 N11 N11 N N33 0 -4.467 26.566 5.590 +A71 HN11 HN11 H H 0 -4.790 15.451 3.685 +A71 HN12 HN12 H H 0 -3.777 16.227 3.059 +A71 H21 H21 H H 0 -4.330 17.269 4.945 +A71 H22 H22 H H 0 -5.857 17.189 4.521 +A71 H31 H31 H H 0 -5.509 18.757 2.819 +A71 H32 H32 H H 0 -3.961 18.798 3.134 +A71 H41 H41 H H 0 -5.724 19.582 5.204 +A71 H42 H42 H H 0 -5.542 20.588 4.004 +A71 H51 H51 H H 0 -3.250 20.788 4.484 +A71 H52 H52 H H 0 -3.397 19.748 5.668 +A71 H61 H61 H H 0 -4.717 21.281 6.879 +A71 H62 H62 H H 0 -4.629 22.320 5.686 +A71 H71 H71 H H 0 -2.243 21.520 7.018 +A71 H72 H72 H H 0 -3.157 22.650 7.628 +A71 HN81 HN81 H H 0 -1.453 23.472 6.403 +A71 HN82 HN82 H H 0 -1.958 22.917 5.197 +A71 HN91 HN91 H H 0 -4.738 24.559 3.769 +A71 HN92 HN92 H H 0 -3.725 23.521 3.739 +A71 HN93 HN93 H H 0 -3.401 24.864 3.291 +A71 H101 H101 H H 0 -3.567 25.580 8.155 +A71 H102 H102 H H 0 -2.471 26.359 7.609 +A71 H103 H103 H H 0 -2.246 24.991 8.036 +A71 H111 H111 H H 0 -5.339 26.352 5.593 +A71 H112 H112 H H 0 -4.289 26.996 4.822 +A71 H113 H113 H H 0 -4.319 27.137 6.268 loop_ _chem_comp_tree.comp_id @@ -63,89 +65,131 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -A71 N1 n/a C2 START -A71 HN11 N1 . . -A71 HN12 N1 . . -A71 C2 N1 C3 . -A71 H21 C2 . . -A71 H22 C2 . . -A71 C3 C2 C4 . -A71 H31 C3 . . -A71 H32 C3 . . -A71 C4 C3 C5 . -A71 H41 C4 . . -A71 H42 C4 . . -A71 C5 C4 C6 . -A71 H51 C5 . . -A71 H52 C5 . . -A71 C6 C5 C7 . -A71 H61 C6 . . -A71 H62 C6 . . -A71 C7 C6 N8 . -A71 H71 C7 . . -A71 H72 C7 . . -A71 N8 C7 PT . -A71 HN81 N8 . . -A71 HN82 N8 . . -A71 PT N8 N9 . -A71 N11 PT H111 . -A71 H113 N11 . . -A71 H112 N11 . . -A71 H111 N11 . . -A71 N10 PT H101 . -A71 H103 N10 . . -A71 H102 N10 . . -A71 H101 N10 . . -A71 N9 PT HN91 . -A71 HN93 N9 . . -A71 HN92 N9 . . -A71 HN91 N9 . END +A71 N1 n/a C2 START +A71 HN11 N1 . . +A71 HN12 N1 . . +A71 C2 N1 C3 . +A71 H21 C2 . . +A71 H22 C2 . . +A71 C3 C2 C4 . +A71 H31 C3 . . +A71 H32 C3 . . +A71 C4 C3 C5 . +A71 H41 C4 . . +A71 H42 C4 . . +A71 C5 C4 C6 . +A71 H51 C5 . . +A71 H52 C5 . . +A71 C6 C5 C7 . +A71 H61 C6 . . +A71 H62 C6 . . +A71 C7 C6 N8 . +A71 H71 C7 . . +A71 H72 C7 . . +A71 N8 C7 PT . +A71 HN81 N8 . . +A71 HN82 N8 . . +A71 PT N8 N9 . +A71 N11 PT H111 . +A71 H113 N11 . . +A71 H112 N11 . . +A71 H111 N11 . . +A71 N10 PT H101 . +A71 H103 N10 . . +A71 H102 N10 . . +A71 H101 N10 . . +A71 N9 PT HN91 . +A71 HN93 N9 . . +A71 HN92 N9 . . +A71 HN91 N9 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A71 N1 N(CCHH)(H)2 +A71 C2 C(CCHH)(NHH)(H)2 +A71 C3 C(CCHH)(CHHN)(H)2 +A71 C4 C(CCHH)2(H)2 +A71 C5 C(CCHH)2(H)2 +A71 C6 C(CCHH)(CHHN)(H)2 +A71 C7 C(CCHH)(NHH)(H)2 +A71 N8 N(CCHH)(H)2 +A71 N9 N(H)3 +A71 N10 N(H)3 +A71 N11 N(H)3 +A71 HN11 H(NCH) +A71 HN12 H(NCH) +A71 H21 H(CCHN) +A71 H22 H(CCHN) +A71 H31 H(CCCH) +A71 H32 H(CCCH) +A71 H41 H(CCCH) +A71 H42 H(CCCH) +A71 H51 H(CCCH) +A71 H52 H(CCCH) +A71 H61 H(CCCH) +A71 H62 H(CCCH) +A71 H71 H(CCHN) +A71 H72 H(CCHN) +A71 HN81 H(NCH) +A71 HN82 H(NCH) +A71 HN91 H(NHH) +A71 HN92 H(NHH) +A71 HN93 H(NHH) +A71 H101 H(NHH) +A71 H102 H(NHH) +A71 H103 H(NHH) +A71 H111 H(NHH) +A71 H112 H(NHH) +A71 H113 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A71 HN11 N1 single 1.036 0.016 0.914 0.007 -A71 HN12 N1 single 1.036 0.016 0.914 0.007 -A71 C2 N1 single 1.450 0.020 1.450 0.020 -A71 H21 C2 single 1.089 0.010 0.989 0.005 -A71 H22 C2 single 1.089 0.010 0.989 0.005 -A71 C3 C2 single 1.524 0.020 1.524 0.020 -A71 H31 C3 single 1.089 0.010 0.989 0.005 -A71 H32 C3 single 1.089 0.010 0.989 0.005 -A71 C4 C3 single 1.524 0.020 1.524 0.020 -A71 H41 C4 single 1.089 0.010 0.989 0.005 -A71 H42 C4 single 1.089 0.010 0.989 0.005 -A71 C5 C4 single 1.524 0.020 1.524 0.020 -A71 H51 C5 single 1.089 0.010 0.989 0.005 -A71 H52 C5 single 1.089 0.010 0.989 0.005 -A71 C6 C5 single 1.524 0.020 1.524 0.020 -A71 H61 C6 single 1.089 0.010 0.989 0.005 -A71 H62 C6 single 1.089 0.010 0.989 0.005 -A71 C7 C6 single 1.524 0.020 1.524 0.020 -A71 H71 C7 single 1.089 0.010 0.989 0.005 -A71 H72 C7 single 1.089 0.010 0.989 0.005 -A71 N8 C7 single 1.472 0.020 1.472 0.020 -A71 HN81 N8 single 1.036 0.016 0.914 0.007 -A71 HN82 N8 single 1.036 0.016 0.914 0.007 -A71 PT N8 single 2.035 0.020 2.035 0.020 -A71 N9 PT single 2.035 0.020 2.035 0.020 -A71 HN91 N9 single 1.036 0.016 0.914 0.007 -A71 HN92 N9 single 1.036 0.016 0.914 0.007 -A71 HN93 N9 single 1.036 0.016 0.914 0.007 -A71 N10 PT single 2.035 0.020 2.035 0.020 -A71 H101 N10 single 1.036 0.016 0.914 0.007 -A71 H102 N10 single 1.036 0.016 0.914 0.007 -A71 H103 N10 single 1.036 0.016 0.914 0.007 -A71 N11 PT single 2.035 0.020 2.035 0.020 -A71 H111 N11 single 1.036 0.016 0.914 0.007 -A71 H112 N11 single 1.036 0.016 0.914 0.007 -A71 H113 N11 single 1.036 0.016 0.914 0.007 +A71 N8 PT SING n 2.02 0.03 2.02 0.03 +A71 N9 PT SING n 2.02 0.03 2.02 0.03 +A71 N10 PT SING n 2.02 0.03 2.02 0.03 +A71 PT N11 SING n 2.02 0.03 2.02 0.03 +A71 N1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +A71 C2 C3 SINGLE n 1.513 0.0142 1.513 0.0142 +A71 C3 C4 SINGLE n 1.524 0.0122 1.524 0.0122 +A71 C4 C5 SINGLE n 1.523 0.0122 1.523 0.0122 +A71 C5 C6 SINGLE n 1.524 0.0122 1.524 0.0122 +A71 C6 C7 SINGLE n 1.513 0.0142 1.513 0.0142 +A71 C7 N8 SINGLE n 1.467 0.0200 1.467 0.0200 +A71 N1 HN11 SINGLE n 1.018 0.0520 0.881 0.0200 +A71 N1 HN12 SINGLE n 1.018 0.0520 0.881 0.0200 +A71 C2 H21 SINGLE n 1.092 0.0100 0.983 0.0200 +A71 C2 H22 SINGLE n 1.092 0.0100 0.983 0.0200 +A71 C3 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C3 H32 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C4 H41 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C4 H42 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C5 H51 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C5 H52 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C6 H61 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C6 H62 SINGLE n 1.092 0.0100 0.982 0.0163 +A71 C7 H71 SINGLE n 1.092 0.0100 0.983 0.0200 +A71 C7 H72 SINGLE n 1.092 0.0100 0.983 0.0200 +A71 N8 HN81 SINGLE n 1.018 0.0520 0.881 0.0200 +A71 N8 HN82 SINGLE n 1.018 0.0520 0.881 0.0200 +A71 N9 HN91 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N9 HN92 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N9 HN93 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N10 H101 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N10 H102 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N10 H103 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N11 H111 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N11 H112 SINGLE n 1.018 0.0520 0.898 0.0200 +A71 N11 H113 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -154,75 +198,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A71 HN11 N1 HN12 120.000 3.000 -A71 HN11 N1 C2 120.000 3.000 -A71 HN12 N1 C2 120.000 3.000 -A71 N1 C2 H21 109.470 3.000 -A71 N1 C2 H22 109.470 3.000 -A71 N1 C2 C3 109.470 3.000 -A71 H21 C2 H22 107.900 3.000 -A71 H21 C2 C3 109.470 3.000 -A71 H22 C2 C3 109.470 3.000 -A71 C2 C3 H31 109.470 3.000 -A71 C2 C3 H32 109.470 3.000 -A71 C2 C3 C4 111.000 3.000 -A71 H31 C3 H32 107.900 3.000 -A71 H31 C3 C4 109.470 3.000 -A71 H32 C3 C4 109.470 3.000 -A71 C3 C4 H41 109.470 3.000 -A71 C3 C4 H42 109.470 3.000 -A71 C3 C4 C5 111.000 3.000 -A71 H41 C4 H42 107.900 3.000 -A71 H41 C4 C5 109.470 3.000 -A71 H42 C4 C5 109.470 3.000 -A71 C4 C5 H51 109.470 3.000 -A71 C4 C5 H52 109.470 3.000 -A71 C4 C5 C6 111.000 3.000 -A71 H51 C5 H52 107.900 3.000 -A71 H51 C5 C6 109.470 3.000 -A71 H52 C5 C6 109.470 3.000 -A71 C5 C6 H61 109.470 3.000 -A71 C5 C6 H62 109.470 3.000 -A71 C5 C6 C7 111.000 3.000 -A71 H61 C6 H62 107.900 3.000 -A71 H61 C6 C7 109.470 3.000 -A71 H62 C6 C7 109.470 3.000 -A71 C6 C7 H71 109.470 3.000 -A71 C6 C7 H72 109.470 3.000 -A71 C6 C7 N8 109.500 3.000 -A71 H71 C7 H72 107.900 3.000 -A71 H71 C7 N8 109.500 3.000 -A71 H72 C7 N8 109.500 3.000 -A71 C7 N8 HN81 109.500 3.000 -A71 C7 N8 HN82 109.500 3.000 -A71 C7 N8 PT 109.500 3.000 -A71 HN81 N8 HN82 109.500 3.000 -A71 HN81 N8 PT 109.500 3.000 -A71 HN82 N8 PT 109.500 3.000 -A71 N8 PT N11 180.000 3.000 -A71 N8 PT N10 90.000 3.000 -A71 N8 PT N9 90.000 3.000 -A71 N11 PT N10 90.000 3.000 -A71 N11 PT N9 90.000 3.000 -A71 N10 PT N9 180.000 3.000 -A71 PT N11 H113 109.500 3.000 -A71 PT N11 H112 109.500 3.000 -A71 PT N11 H111 109.500 3.000 -A71 H113 N11 H112 109.470 3.000 -A71 H113 N11 H111 109.470 3.000 -A71 H112 N11 H111 109.470 3.000 -A71 PT N10 H103 109.500 3.000 -A71 PT N10 H102 109.500 3.000 -A71 PT N10 H101 109.500 3.000 -A71 H103 N10 H102 109.470 3.000 -A71 H103 N10 H101 109.470 3.000 -A71 H102 N10 H101 109.470 3.000 -A71 PT N9 HN93 109.500 3.000 -A71 PT N9 HN92 109.500 3.000 -A71 PT N9 HN91 109.500 3.000 -A71 HN93 N9 HN92 109.470 3.000 -A71 HN93 N9 HN91 109.470 3.000 -A71 HN92 N9 HN91 109.470 3.000 +A71 PT N8 C7 109.47 5.0 +A71 PT N8 HN81 109.47 5.0 +A71 PT N8 HN82 109.47 5.0 +A71 PT N9 HN91 109.47 5.0 +A71 PT N9 HN92 109.47 5.0 +A71 PT N9 HN93 109.47 5.0 +A71 PT N10 H101 109.47 5.0 +A71 PT N10 H102 109.47 5.0 +A71 PT N10 H103 109.47 5.0 +A71 PT N11 H111 109.47 5.0 +A71 PT N11 H112 109.47 5.0 +A71 PT N11 H113 109.47 5.0 +A71 C2 N1 HN11 109.340 3.00 +A71 C2 N1 HN12 109.340 3.00 +A71 HN11 N1 HN12 108.079 3.00 +A71 N1 C2 C3 114.066 3.00 +A71 N1 C2 H21 108.448 3.00 +A71 N1 C2 H22 108.448 3.00 +A71 C3 C2 H21 109.277 3.00 +A71 C3 C2 H22 109.277 3.00 +A71 H21 C2 H22 107.705 3.00 +A71 C2 C3 C4 113.406 1.50 +A71 C2 C3 H31 108.846 1.54 +A71 C2 C3 H32 108.846 1.54 +A71 C4 C3 H31 108.993 1.92 +A71 C4 C3 H32 108.993 1.92 +A71 H31 C3 H32 107.958 2.23 +A71 C3 C4 C5 113.864 3.00 +A71 C3 C4 H41 108.819 1.50 +A71 C3 C4 H42 108.819 1.50 +A71 C5 C4 H41 108.648 1.50 +A71 C5 C4 H42 108.648 1.50 +A71 H41 C4 H42 107.566 1.82 +A71 C4 C5 C6 113.864 3.00 +A71 C4 C5 H51 108.648 1.50 +A71 C4 C5 H52 108.648 1.50 +A71 C6 C5 H51 108.819 1.50 +A71 C6 C5 H52 108.819 1.50 +A71 H51 C5 H52 107.566 1.82 +A71 C5 C6 C7 113.406 1.50 +A71 C5 C6 H61 108.993 1.92 +A71 C5 C6 H62 108.993 1.92 +A71 C7 C6 H61 108.846 1.54 +A71 C7 C6 H62 108.846 1.54 +A71 H61 C6 H62 107.958 2.23 +A71 C6 C7 N8 114.066 3.00 +A71 C6 C7 H71 109.277 3.00 +A71 C6 C7 H72 109.277 3.00 +A71 N8 C7 H71 108.448 3.00 +A71 N8 C7 H72 108.448 3.00 +A71 H71 C7 H72 107.705 3.00 +A71 C7 N8 HN81 109.340 3.00 +A71 C7 N8 HN82 109.340 3.00 +A71 HN81 N8 HN82 108.079 3.00 +A71 HN91 N9 HN92 107.512 3.00 +A71 HN91 N9 HN93 107.512 3.00 +A71 HN92 N9 HN93 107.512 3.00 +A71 H101 N10 H102 107.512 3.00 +A71 H101 N10 H103 107.512 3.00 +A71 H102 N10 H103 107.512 3.00 +A71 H111 N11 H112 107.512 3.00 +A71 H111 N11 H113 107.512 3.00 +A71 H112 N11 H113 107.512 3.00 +A71 N9 PT N8 90.006 6.276 +A71 N9 PT N10 180.0 5.025 +A71 N9 PT N11 90.006 6.276 +A71 N8 PT N10 90.006 6.276 +A71 N8 PT N11 180.0 5.025 +A71 N10 PT N11 90.006 6.276 loop_ _chem_comp_tor.comp_id @@ -234,34 +278,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A71 var_1 HN12 N1 C2 C3 117.708 20.000 1 -A71 var_2 N1 C2 C3 C4 -166.348 20.000 3 -A71 var_3 C2 C3 C4 C5 103.333 20.000 3 -A71 var_4 C3 C4 C5 C6 -178.009 20.000 3 -A71 var_5 C4 C5 C6 C7 160.553 20.000 3 -A71 var_6 C5 C6 C7 N8 85.084 20.000 3 -A71 var_7 C6 C7 N8 PT 60.683 20.000 1 -A71 var_8 C7 N8 PT N10 0.000 20.000 1 -A71 var_9 H113 N11 PT N10 0.000 20.000 1 -A71 var_10 H103 N10 PT N8 0.000 20.000 1 -A71 var_11 HN93 N9 PT N8 0.000 20.000 1 +A71 sp3_sp3_1 C3 C2 N1 HN11 180.000 10.0 3 +A71 sp3_sp3_7 N1 C2 C3 C4 180.000 10.0 3 +A71 sp3_sp3_16 C2 C3 C4 C5 180.000 10.0 3 +A71 sp3_sp3_25 C3 C4 C5 C6 180.000 10.0 3 +A71 sp3_sp3_34 C4 C5 C6 C7 180.000 10.0 3 +A71 sp3_sp3_43 C5 C6 C7 N8 180.000 10.0 3 +A71 sp3_sp3_52 C6 C7 N8 HN81 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -A71 chir_01 PT N8 N11 N10 cross2 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A71 acedrg 290 "dictionary generator" +A71 acedrg_database 12 "data source" +A71 rdkit 2019.09.1 "Chemoinformatics tool" +A71 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -A71 plan-1 N1 0.020 -A71 plan-1 C2 0.020 -A71 plan-1 HN11 0.020 -A71 plan-1 HN12 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +A71 servalcat 0.4.62 'optimization tool' diff --git a/a/A72.cif b/a/A72.cif index 823a911bfc..dc14a241f4 100644 --- a/a/A72.cif +++ b/a/A72.cif @@ -7,71 +7,73 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -A72 A72 'TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLA' NON-POLYMER 53 17 . +A72 A72 "TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX" NON-POLYMER 52 16 . data_comp_A72 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A72 C27 C CH3 0.000 0.000 0.000 0.000 -A72 H271 H H 0.000 -0.798 -0.138 0.688 -A72 H272 H H 0.000 -0.402 0.270 -0.945 -A72 H273 H H 0.000 0.532 -0.914 -0.100 -A72 C26 C CH2 0.000 0.954 1.117 0.510 -A72 H261 H H 0.000 1.458 1.548 -0.357 -A72 H262 H H 0.000 1.693 0.652 1.166 -A72 C25 C CH2 0.000 0.203 2.235 1.283 -A72 H251 H H 0.000 0.941 2.711 1.932 -A72 H252 H H 0.000 -0.549 1.735 1.896 -A72 C24 C CH2 0.000 -0.479 3.309 0.401 -A72 H241 H H 0.000 -0.867 2.797 -0.482 -A72 H242 H H 0.000 0.297 4.015 0.100 -A72 C23 C CH2 0.000 -1.628 4.071 1.103 -A72 H231 H H 0.000 -1.193 5.015 1.438 -A72 H232 H H 0.000 -1.894 3.466 1.972 -A72 C22 C CH2 0.000 -2.900 4.357 0.261 -A72 H221 H H 0.000 -2.619 4.877 -0.657 -A72 H222 H H 0.000 -3.585 4.982 0.837 -A72 N21 N NT2 0.000 -3.569 3.068 -0.080 -A72 H211 H H 0.000 -3.424 2.405 0.699 -A72 H212 H H 0.000 -3.136 2.689 -0.938 -A72 PT PT PT 0.000 -5.494 3.327 -0.374 -A72 N20 N NT3 0.000 -5.843 2.761 1.494 -A72 H203 H H 0.000 -6.828 2.661 1.633 -A72 H202 H H 0.000 -5.486 3.452 2.123 -A72 H201 H H 0.000 -5.390 1.887 1.668 -A72 N19 N NT3 0.000 -5.104 3.510 -2.296 -A72 H193 H H 0.000 -5.444 2.706 -2.783 -A72 H192 H H 0.000 -4.117 3.589 -2.431 -A72 H191 H H 0.000 -5.555 4.330 -2.651 -A72 N18 N NT2 0.000 -7.417 3.522 -0.697 -A72 H181 H H 0.000 -7.481 4.162 -1.505 -A72 H182 H H 0.000 -7.776 3.996 0.147 -A72 C17 C CH2 0.000 -8.224 2.304 -0.963 -A72 H171 H H 0.000 -8.009 1.596 -0.160 -A72 H172 H H 0.000 -7.877 1.891 -1.913 -A72 C16 C CH2 0.000 -9.742 2.556 -1.035 -A72 H161 H H 0.000 -9.918 3.093 -1.969 -A72 H162 H H 0.000 -9.984 3.205 -0.192 -A72 C15 C CH2 0.000 -10.636 1.288 -0.989 -A72 H151 H H 0.000 -10.393 0.755 -0.067 -A72 H152 H H 0.000 -10.365 0.670 -1.847 -A72 C14 C CH2 0.000 -12.153 1.592 -1.027 -A72 H141 H H 0.000 -12.329 2.130 -1.960 -A72 H142 H H 0.000 -12.348 2.257 -0.183 -A72 C13 C CH2 0.000 -13.092 0.372 -0.950 -A72 H131 H H 0.000 -14.088 0.795 -0.805 -A72 H132 H H 0.000 -12.788 -0.158 -0.044 -A72 C12 C CH3 0.000 -13.116 -0.604 -2.130 -A72 H123 H H 0.000 -12.811 -1.566 -1.805 -A72 H122 H H 0.000 -14.099 -0.663 -2.524 -A72 H121 H H 0.000 -12.456 -0.265 -2.887 +A72 PT PT PT PT 0.00 -13.897 28.608 7.417 +A72 C12 C12 C CH3 0 -5.764 25.737 5.066 +A72 C13 C13 C CH2 0 -6.495 25.734 6.398 +A72 C14 C14 C CH2 0 -7.994 25.423 6.357 +A72 C15 C15 C CH2 0 -8.957 26.609 6.407 +A72 C16 C16 C CH2 0 -10.439 26.242 6.301 +A72 C17 C17 C CH2 0 -11.399 27.396 6.546 +A72 N18 N18 N N32 0 -12.732 26.995 7.036 +A72 N19 N19 N N33 0 -12.842 28.989 9.106 +A72 N20 N20 N N33 0 -14.999 28.239 5.749 +A72 N21 N21 N N32 0 -15.133 30.149 7.857 +A72 C22 C22 C CH2 0 -14.929 31.289 6.936 +A72 C23 C23 C CH2 0 -16.152 32.091 6.514 +A72 C24 C24 C CH2 0 -16.927 32.749 7.663 +A72 C25 C25 C CH2 0 -18.451 32.703 7.553 +A72 C26 C26 C CH2 0 -19.262 33.203 8.756 +A72 C27 C27 C CH3 0 -20.021 32.154 9.553 +A72 H121 H121 H H 0 -4.824 25.957 5.210 +A72 H122 H122 H H 0 -6.165 26.400 4.473 +A72 H123 H123 H H 0 -5.829 24.853 4.656 +A72 H131 H131 H H 0 -6.353 26.606 6.828 +A72 H132 H132 H H 0 -6.074 25.061 6.974 +A72 H141 H141 H H 0 -8.180 24.845 7.129 +A72 H142 H142 H H 0 -8.192 24.894 5.551 +A72 H151 H151 H H 0 -8.733 27.224 5.675 +A72 H152 H152 H H 0 -8.808 27.091 7.251 +A72 H161 H161 H H 0 -10.639 25.530 6.948 +A72 H162 H162 H H 0 -10.607 25.880 5.404 +A72 H171 H171 H H 0 -11.521 27.890 5.705 +A72 H172 H172 H H 0 -11.028 28.028 7.204 +A72 H181 H181 H H 0 -13.127 26.475 6.444 +A72 H182 H182 H H 0 -12.659 26.540 7.788 +A72 H191 H191 H H 0 -13.388 29.190 9.789 +A72 H192 H192 H H 0 -12.289 29.685 8.981 +A72 H193 H193 H H 0 -12.345 28.285 9.356 +A72 H201 H201 H H 0 -15.834 28.559 5.814 +A72 H202 H202 H H 0 -15.067 27.362 5.576 +A72 H203 H203 H H 0 -14.613 28.629 5.038 +A72 H211 H211 H H 0 -15.077 30.435 8.688 +A72 H212 H212 H H 0 -15.943 29.814 7.766 +A72 H221 H221 H H 0 -14.493 30.943 6.126 +A72 H222 H222 H H 0 -14.286 31.901 7.361 +A72 H231 H231 H H 0 -16.751 31.494 6.013 +A72 H232 H232 H H 0 -15.862 32.795 5.894 +A72 H241 H241 H H 0 -16.653 33.690 7.718 +A72 H242 H242 H H 0 -16.668 32.326 8.512 +A72 H251 H251 H H 0 -18.720 31.780 7.345 +A72 H252 H252 H H 0 -18.718 33.255 6.786 +A72 H261 H261 H H 0 -19.911 33.855 8.417 +A72 H262 H262 H H 0 -18.670 33.686 9.373 +A72 H271 H271 H H 0 -20.483 32.581 10.299 +A72 H272 H272 H H 0 -19.395 31.489 9.899 +A72 H273 H273 H H 0 -20.674 31.715 8.976 loop_ _chem_comp_tree.comp_id @@ -79,121 +81,179 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -A72 C27 n/a C26 START -A72 H271 C27 . . -A72 H272 C27 . . -A72 H273 C27 . . -A72 C26 C27 C25 . -A72 H261 C26 . . -A72 H262 C26 . . -A72 C25 C26 C24 . -A72 H251 C25 . . -A72 H252 C25 . . -A72 C24 C25 C23 . -A72 H241 C24 . . -A72 H242 C24 . . -A72 C23 C24 C22 . -A72 H231 C23 . . -A72 H232 C23 . . -A72 C22 C23 N21 . -A72 H221 C22 . . -A72 H222 C22 . . -A72 N21 C22 PT . -A72 H211 N21 . . -A72 H212 N21 . . -A72 PT N21 N18 . -A72 N20 PT H201 . -A72 H203 N20 . . -A72 H202 N20 . . -A72 H201 N20 . . -A72 N19 PT H191 . -A72 H193 N19 . . -A72 H192 N19 . . -A72 H191 N19 . . -A72 N18 PT C17 . -A72 H181 N18 . . -A72 H182 N18 . . -A72 C17 N18 C16 . -A72 H171 C17 . . -A72 H172 C17 . . -A72 C16 C17 C15 . -A72 H161 C16 . . -A72 H162 C16 . . -A72 C15 C16 C14 . -A72 H151 C15 . . -A72 H152 C15 . . -A72 C14 C15 C13 . -A72 H141 C14 . . -A72 H142 C14 . . -A72 C13 C14 C12 . -A72 H131 C13 . . -A72 H132 C13 . . -A72 C12 C13 H121 . -A72 H123 C12 . . -A72 H122 C12 . . -A72 H121 C12 . END +A72 C27 n/a C26 START +A72 H271 C27 . . +A72 H272 C27 . . +A72 H273 C27 . . +A72 C26 C27 C25 . +A72 H261 C26 . . +A72 H262 C26 . . +A72 C25 C26 C24 . +A72 H251 C25 . . +A72 H252 C25 . . +A72 C24 C25 C23 . +A72 H241 C24 . . +A72 H242 C24 . . +A72 C23 C24 C22 . +A72 H231 C23 . . +A72 H232 C23 . . +A72 C22 C23 N21 . +A72 H221 C22 . . +A72 H222 C22 . . +A72 N21 C22 PT . +A72 H211 N21 . . +A72 H212 N21 . . +A72 PT N21 N18 . +A72 N20 PT H201 . +A72 H203 N20 . . +A72 H202 N20 . . +A72 H201 N20 . . +A72 N19 PT H191 . +A72 H193 N19 . . +A72 H192 N19 . . +A72 H191 N19 . . +A72 N18 PT C17 . +A72 H181 N18 . . +A72 H182 N18 . . +A72 C17 N18 C16 . +A72 H171 C17 . . +A72 H172 C17 . . +A72 C16 C17 C15 . +A72 H161 C16 . . +A72 H162 C16 . . +A72 C15 C16 C14 . +A72 H151 C15 . . +A72 H152 C15 . . +A72 C14 C15 C13 . +A72 H141 C14 . . +A72 H142 C14 . . +A72 C13 C14 C12 . +A72 H131 C13 . . +A72 H132 C13 . . +A72 C12 C13 H121 . +A72 H123 C12 . . +A72 H122 C12 . . +A72 H121 C12 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A72 C12 C(CCHH)(H)3 +A72 C13 C(CCHH)(CH3)(H)2 +A72 C14 C(CCHH)2(H)2 +A72 C15 C(CCHH)2(H)2 +A72 C16 C(CCHH)(CHHN)(H)2 +A72 C17 C(CCHH)(NHH)(H)2 +A72 N18 N(CCHH)(H)2 +A72 N19 N(H)3 +A72 N20 N(H)3 +A72 N21 N(CCHH)(H)2 +A72 C22 C(CCHH)(NHH)(H)2 +A72 C23 C(CCHH)(CHHN)(H)2 +A72 C24 C(CCHH)2(H)2 +A72 C25 C(CCHH)2(H)2 +A72 C26 C(CCHH)(CH3)(H)2 +A72 C27 C(CCHH)(H)3 +A72 H121 H(CCHH) +A72 H122 H(CCHH) +A72 H123 H(CCHH) +A72 H131 H(CCCH) +A72 H132 H(CCCH) +A72 H141 H(CCCH) +A72 H142 H(CCCH) +A72 H151 H(CCCH) +A72 H152 H(CCCH) +A72 H161 H(CCCH) +A72 H162 H(CCCH) +A72 H171 H(CCHN) +A72 H172 H(CCHN) +A72 H181 H(NCH) +A72 H182 H(NCH) +A72 H191 H(NHH) +A72 H192 H(NHH) +A72 H193 H(NHH) +A72 H201 H(NHH) +A72 H202 H(NHH) +A72 H203 H(NHH) +A72 H211 H(NCH) +A72 H212 H(NCH) +A72 H221 H(CCHN) +A72 H222 H(CCHN) +A72 H231 H(CCCH) +A72 H232 H(CCCH) +A72 H241 H(CCCH) +A72 H242 H(CCCH) +A72 H251 H(CCCH) +A72 H252 H(CCCH) +A72 H261 H(CCCH) +A72 H262 H(CCCH) +A72 H271 H(CCHH) +A72 H272 H(CCHH) +A72 H273 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A72 H121 C12 single 1.089 0.010 0.989 0.005 -A72 H122 C12 single 1.089 0.010 0.989 0.005 -A72 H123 C12 single 1.089 0.010 0.989 0.005 -A72 C12 C13 single 1.513 0.020 1.513 0.020 -A72 H131 C13 single 1.089 0.010 0.989 0.005 -A72 H132 C13 single 1.089 0.010 0.989 0.005 -A72 C13 C14 single 1.524 0.020 1.524 0.020 -A72 H141 C14 single 1.089 0.010 0.989 0.005 -A72 H142 C14 single 1.089 0.010 0.989 0.005 -A72 C14 C15 single 1.524 0.020 1.524 0.020 -A72 H151 C15 single 1.089 0.010 0.989 0.005 -A72 H152 C15 single 1.089 0.010 0.989 0.005 -A72 C15 C16 single 1.524 0.020 1.524 0.020 -A72 H161 C16 single 1.089 0.010 0.989 0.005 -A72 H162 C16 single 1.089 0.010 0.989 0.005 -A72 C16 C17 single 1.524 0.020 1.524 0.020 -A72 H171 C17 single 1.089 0.010 0.989 0.005 -A72 H172 C17 single 1.089 0.010 0.989 0.005 -A72 C17 N18 single 1.472 0.020 1.472 0.020 -A72 H181 N18 single 1.036 0.016 0.914 0.007 -A72 H182 N18 single 1.036 0.016 0.914 0.007 -A72 N18 PT single 2.035 0.020 2.035 0.020 -A72 N19 PT single 2.035 0.020 2.035 0.020 -A72 H191 N19 single 1.036 0.016 0.914 0.007 -A72 H192 N19 single 1.036 0.016 0.914 0.007 -A72 H193 N19 single 1.036 0.016 0.914 0.007 -A72 N20 PT single 2.035 0.020 2.035 0.020 -A72 H201 N20 single 1.036 0.016 0.914 0.007 -A72 H202 N20 single 1.036 0.016 0.914 0.007 -A72 H203 N20 single 1.036 0.016 0.914 0.007 -A72 PT N21 single 2.035 0.020 2.035 0.020 -A72 H211 N21 single 1.036 0.016 0.914 0.007 -A72 H212 N21 single 1.036 0.016 0.914 0.007 -A72 N21 C22 single 1.472 0.020 1.472 0.020 -A72 H221 C22 single 1.089 0.010 0.989 0.005 -A72 H222 C22 single 1.089 0.010 0.989 0.005 -A72 C22 C23 single 1.524 0.020 1.524 0.020 -A72 H231 C23 single 1.089 0.010 0.989 0.005 -A72 H232 C23 single 1.089 0.010 0.989 0.005 -A72 C23 C24 single 1.524 0.020 1.524 0.020 -A72 H241 C24 single 1.089 0.010 0.989 0.005 -A72 H242 C24 single 1.089 0.010 0.989 0.005 -A72 C24 C25 single 1.524 0.020 1.524 0.020 -A72 H251 C25 single 1.089 0.010 0.989 0.005 -A72 H252 C25 single 1.089 0.010 0.989 0.005 -A72 C25 C26 single 1.524 0.020 1.524 0.020 -A72 H261 C26 single 1.089 0.010 0.989 0.005 -A72 H262 C26 single 1.089 0.010 0.989 0.005 -A72 C26 C27 single 1.513 0.020 1.513 0.020 -A72 H271 C27 single 1.089 0.010 0.989 0.005 -A72 H272 C27 single 1.089 0.010 0.989 0.005 -A72 H273 C27 single 1.089 0.010 0.989 0.005 +A72 N18 PT SING n 2.02 0.03 2.02 0.03 +A72 N19 PT SING n 2.02 0.03 2.02 0.03 +A72 N20 PT SING n 2.02 0.03 2.02 0.03 +A72 PT N21 SING n 2.02 0.03 2.02 0.03 +A72 C12 C13 SINGLE n 1.513 0.0200 1.513 0.0200 +A72 C13 C14 SINGLE n 1.520 0.0170 1.520 0.0170 +A72 C14 C15 SINGLE n 1.523 0.0122 1.523 0.0122 +A72 C15 C16 SINGLE n 1.524 0.0122 1.524 0.0122 +A72 C16 C17 SINGLE n 1.513 0.0142 1.513 0.0142 +A72 C17 N18 SINGLE n 1.467 0.0200 1.467 0.0200 +A72 N21 C22 SINGLE n 1.467 0.0200 1.467 0.0200 +A72 C22 C23 SINGLE n 1.513 0.0142 1.513 0.0142 +A72 C23 C24 SINGLE n 1.524 0.0122 1.524 0.0122 +A72 C24 C25 SINGLE n 1.523 0.0122 1.523 0.0122 +A72 C25 C26 SINGLE n 1.520 0.0170 1.520 0.0170 +A72 C26 C27 SINGLE n 1.513 0.0200 1.513 0.0200 +A72 C12 H121 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C12 H122 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C12 H123 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C13 H131 SINGLE n 1.092 0.0100 0.981 0.0155 +A72 C13 H132 SINGLE n 1.092 0.0100 0.981 0.0155 +A72 C14 H141 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C14 H142 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C15 H151 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C15 H152 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C17 H171 SINGLE n 1.092 0.0100 0.983 0.0200 +A72 C17 H172 SINGLE n 1.092 0.0100 0.983 0.0200 +A72 N18 H181 SINGLE n 1.018 0.0520 0.881 0.0200 +A72 N18 H182 SINGLE n 1.018 0.0520 0.881 0.0200 +A72 N19 H191 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N19 H192 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N19 H193 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N20 H201 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N20 H202 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N20 H203 SINGLE n 1.018 0.0520 0.898 0.0200 +A72 N21 H211 SINGLE n 1.018 0.0520 0.881 0.0200 +A72 N21 H212 SINGLE n 1.018 0.0520 0.881 0.0200 +A72 C22 H221 SINGLE n 1.092 0.0100 0.983 0.0200 +A72 C22 H222 SINGLE n 1.092 0.0100 0.983 0.0200 +A72 C23 H231 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C23 H232 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C24 H241 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C24 H242 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C25 H251 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C25 H252 SINGLE n 1.092 0.0100 0.982 0.0163 +A72 C26 H261 SINGLE n 1.092 0.0100 0.981 0.0155 +A72 C26 H262 SINGLE n 1.092 0.0100 0.981 0.0155 +A72 C27 H271 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C27 H272 SINGLE n 1.092 0.0100 0.976 0.0140 +A72 C27 H273 SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -202,108 +262,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -A72 H271 C27 H272 109.470 3.000 -A72 H271 C27 H273 109.470 3.000 -A72 H272 C27 H273 109.470 3.000 -A72 H271 C27 C26 109.470 3.000 -A72 H272 C27 C26 109.470 3.000 -A72 H273 C27 C26 109.470 3.000 -A72 C27 C26 H261 109.470 3.000 -A72 C27 C26 H262 109.470 3.000 -A72 C27 C26 C25 111.000 3.000 -A72 H261 C26 H262 107.900 3.000 -A72 H261 C26 C25 109.470 3.000 -A72 H262 C26 C25 109.470 3.000 -A72 C26 C25 H251 109.470 3.000 -A72 C26 C25 H252 109.470 3.000 -A72 C26 C25 C24 111.000 3.000 -A72 H251 C25 H252 107.900 3.000 -A72 H251 C25 C24 109.470 3.000 -A72 H252 C25 C24 109.470 3.000 -A72 C25 C24 H241 109.470 3.000 -A72 C25 C24 H242 109.470 3.000 -A72 C25 C24 C23 111.000 3.000 -A72 H241 C24 H242 107.900 3.000 -A72 H241 C24 C23 109.470 3.000 -A72 H242 C24 C23 109.470 3.000 -A72 C24 C23 H231 109.470 3.000 -A72 C24 C23 H232 109.470 3.000 -A72 C24 C23 C22 111.000 3.000 -A72 H231 C23 H232 107.900 3.000 -A72 H231 C23 C22 109.470 3.000 -A72 H232 C23 C22 109.470 3.000 -A72 C23 C22 H221 109.470 3.000 -A72 C23 C22 H222 109.470 3.000 -A72 C23 C22 N21 109.500 3.000 -A72 H221 C22 H222 107.900 3.000 -A72 H221 C22 N21 109.500 3.000 -A72 H222 C22 N21 109.500 3.000 -A72 C22 N21 H211 109.500 3.000 -A72 C22 N21 H212 109.500 3.000 -A72 C22 N21 PT 109.500 3.000 -A72 H211 N21 H212 109.500 3.000 -A72 H211 N21 PT 109.500 3.000 -A72 H212 N21 PT 109.500 3.000 -A72 N21 PT N20 90.000 3.000 -A72 N21 PT N19 90.000 3.000 -A72 N21 PT N18 180.000 3.000 -A72 N20 PT N19 180.000 3.000 -A72 N20 PT N18 90.000 3.000 -A72 N19 PT N18 90.000 3.000 -A72 PT N20 H203 109.500 3.000 -A72 PT N20 H202 109.500 3.000 -A72 PT N20 H201 109.500 3.000 -A72 H203 N20 H202 109.470 3.000 -A72 H203 N20 H201 109.470 3.000 -A72 H202 N20 H201 109.470 3.000 -A72 PT N19 H193 109.500 3.000 -A72 PT N19 H192 109.500 3.000 -A72 PT N19 H191 109.500 3.000 -A72 H193 N19 H192 109.470 3.000 -A72 H193 N19 H191 109.470 3.000 -A72 H192 N19 H191 109.470 3.000 -A72 PT N18 H181 109.500 3.000 -A72 PT N18 H182 109.500 3.000 -A72 PT N18 C17 109.500 3.000 -A72 H181 N18 H182 109.500 3.000 -A72 H181 N18 C17 109.500 3.000 -A72 H182 N18 C17 109.500 3.000 -A72 N18 C17 H171 109.500 3.000 -A72 N18 C17 H172 109.500 3.000 -A72 N18 C17 C16 109.500 3.000 -A72 H171 C17 H172 107.900 3.000 -A72 H171 C17 C16 109.470 3.000 -A72 H172 C17 C16 109.470 3.000 -A72 C17 C16 H161 109.470 3.000 -A72 C17 C16 H162 109.470 3.000 -A72 C17 C16 C15 111.000 3.000 -A72 H161 C16 H162 107.900 3.000 -A72 H161 C16 C15 109.470 3.000 -A72 H162 C16 C15 109.470 3.000 -A72 C16 C15 H151 109.470 3.000 -A72 C16 C15 H152 109.470 3.000 -A72 C16 C15 C14 111.000 3.000 -A72 H151 C15 H152 107.900 3.000 -A72 H151 C15 C14 109.470 3.000 -A72 H152 C15 C14 109.470 3.000 -A72 C15 C14 H141 109.470 3.000 -A72 C15 C14 H142 109.470 3.000 -A72 C15 C14 C13 111.000 3.000 -A72 H141 C14 H142 107.900 3.000 -A72 H141 C14 C13 109.470 3.000 -A72 H142 C14 C13 109.470 3.000 -A72 C14 C13 H131 109.470 3.000 -A72 C14 C13 H132 109.470 3.000 -A72 C14 C13 C12 111.000 3.000 -A72 H131 C13 H132 107.900 3.000 -A72 H131 C13 C12 109.470 3.000 -A72 H132 C13 C12 109.470 3.000 -A72 C13 C12 H123 109.470 3.000 -A72 C13 C12 H122 109.470 3.000 -A72 C13 C12 H121 109.470 3.000 -A72 H123 C12 H122 109.470 3.000 -A72 H123 C12 H121 109.470 3.000 -A72 H122 C12 H121 109.470 3.000 +A72 PT N18 C17 109.47 5.0 +A72 PT N18 H181 109.47 5.0 +A72 PT N18 H182 109.47 5.0 +A72 PT N19 H191 109.47 5.0 +A72 PT N19 H192 109.47 5.0 +A72 PT N19 H193 109.47 5.0 +A72 PT N20 H201 109.47 5.0 +A72 PT N20 H202 109.47 5.0 +A72 PT N20 H203 109.47 5.0 +A72 PT N21 H211 109.47 5.0 +A72 PT N21 H212 109.47 5.0 +A72 PT N21 C22 109.47 5.0 +A72 C13 C12 H121 109.544 1.50 +A72 C13 C12 H122 109.544 1.50 +A72 C13 C12 H123 109.544 1.50 +A72 H121 C12 H122 109.381 1.50 +A72 H121 C12 H123 109.381 1.50 +A72 H122 C12 H123 109.381 1.50 +A72 C12 C13 C14 114.014 3.00 +A72 C12 C13 H131 108.861 1.94 +A72 C12 C13 H132 108.861 1.94 +A72 C14 C13 H131 108.682 2.59 +A72 C14 C13 H132 108.682 2.59 +A72 H131 C13 H132 107.740 2.11 +A72 C13 C14 C15 114.717 3.00 +A72 C13 C14 H141 108.530 2.67 +A72 C13 C14 H142 108.530 2.67 +A72 C15 C14 H141 108.648 1.50 +A72 C15 C14 H142 108.648 1.50 +A72 H141 C14 H142 107.566 1.82 +A72 C14 C15 C16 113.864 3.00 +A72 C14 C15 H151 108.648 1.50 +A72 C14 C15 H152 108.648 1.50 +A72 C16 C15 H151 108.819 1.50 +A72 C16 C15 H152 108.819 1.50 +A72 H151 C15 H152 107.566 1.82 +A72 C15 C16 C17 113.406 1.50 +A72 C15 C16 H161 108.993 1.92 +A72 C15 C16 H162 108.993 1.92 +A72 C17 C16 H161 108.846 1.54 +A72 C17 C16 H162 108.846 1.54 +A72 H161 C16 H162 107.958 2.23 +A72 C16 C17 N18 114.066 3.00 +A72 C16 C17 H171 109.277 3.00 +A72 C16 C17 H172 109.277 3.00 +A72 N18 C17 H171 108.448 3.00 +A72 N18 C17 H172 108.448 3.00 +A72 H171 C17 H172 107.705 3.00 +A72 C17 N18 H181 109.340 3.00 +A72 C17 N18 H182 109.340 3.00 +A72 H181 N18 H182 108.079 3.00 +A72 H191 N19 H192 107.512 3.00 +A72 H191 N19 H193 107.512 3.00 +A72 H192 N19 H193 107.512 3.00 +A72 H201 N20 H202 107.512 3.00 +A72 H201 N20 H203 107.512 3.00 +A72 H202 N20 H203 107.512 3.00 +A72 C22 N21 H211 109.340 3.00 +A72 C22 N21 H212 109.340 3.00 +A72 H211 N21 H212 108.079 3.00 +A72 N21 C22 C23 114.066 3.00 +A72 N21 C22 H221 108.448 3.00 +A72 N21 C22 H222 108.448 3.00 +A72 C23 C22 H221 109.277 3.00 +A72 C23 C22 H222 109.277 3.00 +A72 H221 C22 H222 107.705 3.00 +A72 C22 C23 C24 113.406 1.50 +A72 C22 C23 H231 108.846 1.54 +A72 C22 C23 H232 108.846 1.54 +A72 C24 C23 H231 108.993 1.92 +A72 C24 C23 H232 108.993 1.92 +A72 H231 C23 H232 107.958 2.23 +A72 C23 C24 C25 113.864 3.00 +A72 C23 C24 H241 108.819 1.50 +A72 C23 C24 H242 108.819 1.50 +A72 C25 C24 H241 108.648 1.50 +A72 C25 C24 H242 108.648 1.50 +A72 H241 C24 H242 107.566 1.82 +A72 C24 C25 C26 114.717 3.00 +A72 C24 C25 H251 108.648 1.50 +A72 C24 C25 H252 108.648 1.50 +A72 C26 C25 H251 108.530 2.67 +A72 C26 C25 H252 108.530 2.67 +A72 H251 C25 H252 107.566 1.82 +A72 C25 C26 C27 114.014 3.00 +A72 C25 C26 H261 108.682 2.59 +A72 C25 C26 H262 108.682 2.59 +A72 C27 C26 H261 108.861 1.94 +A72 C27 C26 H262 108.861 1.94 +A72 H261 C26 H262 107.740 2.11 +A72 C26 C27 H271 109.544 1.50 +A72 C26 C27 H272 109.544 1.50 +A72 C26 C27 H273 109.544 1.50 +A72 H271 C27 H272 109.381 1.50 +A72 H271 C27 H273 109.381 1.50 +A72 H272 C27 H273 109.381 1.50 +A72 N18 PT N19 90.006 6.276 +A72 N18 PT N20 90.006 6.276 +A72 N18 PT N21 180.0 5.025 +A72 N19 PT N20 180.0 5.025 +A72 N19 PT N21 90.006 6.276 +A72 N20 PT N21 90.006 6.276 loop_ _chem_comp_tor.comp_id @@ -315,29 +375,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A72 var_1 H273 C27 C26 C25 -153.584 20.000 3 -A72 var_2 C27 C26 C25 C24 -81.480 20.000 3 -A72 var_3 C26 C25 C24 C23 157.969 20.000 3 -A72 var_4 C25 C24 C23 C22 -138.845 20.000 3 -A72 var_5 C24 C23 C22 N21 65.607 20.000 3 -A72 var_6 C23 C22 N21 PT 153.688 20.000 1 -A72 var_7 C22 N21 PT N20 0.000 20.000 1 -A72 var_8 H203 N20 PT N21 0.000 20.000 1 -A72 var_9 H193 N19 PT N21 0.000 20.000 1 -A72 var_10 H181 N18 PT N20 0.000 20.000 1 -A72 var_11 PT N18 C17 C16 173.068 20.000 1 -A72 var_12 N18 C17 C16 C15 -166.679 20.000 3 -A72 var_13 C17 C16 C15 C14 178.483 20.000 3 -A72 var_14 C16 C15 C14 C13 -178.623 20.000 3 -A72 var_15 C15 C14 C13 C12 -67.680 20.000 3 -A72 var_16 C14 C13 C12 H121 -1.295 20.000 3 +A72 sp3_sp3_1 H121 C12 C13 C14 180.000 10.0 3 +A72 sp3_sp3_58 N21 C22 C23 C24 180.000 10.0 3 +A72 sp3_sp3_67 C22 C23 C24 C25 180.000 10.0 3 +A72 sp3_sp3_76 C23 C24 C25 C26 180.000 10.0 3 +A72 sp3_sp3_85 C24 C25 C26 C27 180.000 10.0 3 +A72 sp3_sp3_94 C25 C26 C27 H271 180.000 10.0 3 +A72 sp3_sp3_10 C12 C13 C14 C15 180.000 10.0 3 +A72 sp3_sp3_19 C13 C14 C15 C16 180.000 10.0 3 +A72 sp3_sp3_28 C14 C15 C16 C17 180.000 10.0 3 +A72 sp3_sp3_37 C15 C16 C17 N18 180.000 10.0 3 +A72 sp3_sp3_46 C16 C17 N18 H181 180.000 10.0 3 +A72 sp3_sp3_52 C23 C22 N21 H211 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A72 acedrg 290 "dictionary generator" +A72 acedrg_database 12 "data source" +A72 rdkit 2019.09.1 "Chemoinformatics tool" +A72 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -A72 chir_01 PT N21 N18 N20 cross2 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +A72 servalcat 0.4.62 'optimization tool' diff --git a/a/AD9.cif b/a/AD9.cif index a910b206ba..6a83acd3a1 100644 --- a/a/AD9.cif +++ b/a/AD9.cif @@ -7,63 +7,65 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AD9 AD9 'ADP METAVANADATE ' NON-POLYMER 45 31 . +AD9 AD9 "ADP METAVANADATE" NON-POLYMER 44 30 . data_comp_AD9 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AD9 O2A O OP -0.500 65.048 42.747 -23.972 -AD9 PA P P 0.000 65.172 41.519 -23.150 -AD9 O1A O OP -0.500 66.543 41.173 -22.704 -AD9 O3A O O2 0.000 64.413 40.400 -24.074 -AD9 PB P P 0.000 64.930 39.588 -25.394 -AD9 O1B O OP -0.500 66.278 40.175 -25.590 -AD9 O2B O OP -0.500 64.952 38.129 -25.130 -AD9 O3B O O2 0.000 64.287 40.076 -26.683 -AD9 VG V V 0.000 63.474 40.173 -28.255 -AD9 O2G O OH1 0.000 64.541 41.182 -29.056 -AD9 H2G1 H H 0.000 64.284 41.414 -29.910 -AD9 O3G O OH1 0.000 61.810 40.809 -28.151 -AD9 H3G1 H H 0.000 61.480 40.955 -27.291 -AD9 O1G O O 0.000 63.583 38.692 -28.857 -AD9 "O5'" O O2 0.000 64.037 41.736 -22.026 -AD9 "C5'" C CH2 0.000 62.828 42.559 -22.116 -AD9 "H5'1" H H 0.000 61.964 41.920 -22.311 -AD9 "H5'2" H H 0.000 62.936 43.281 -22.928 -AD9 "C4'" C CH1 0.000 62.631 43.289 -20.818 -AD9 "H4'" H H 0.000 61.686 43.850 -20.825 -AD9 "C3'" C CH1 0.000 63.802 44.197 -20.405 -AD9 "H3'" H H 0.000 64.759 43.688 -20.587 -AD9 "O3'" O OH1 0.000 63.765 45.465 -21.120 -AD9 HA H H 0.000 63.757 46.198 -20.487 -AD9 "C2'" C CH1 0.000 63.556 44.342 -18.886 -AD9 "H2'" H H 0.000 64.442 44.714 -18.352 -AD9 "O2'" O OH1 0.000 62.364 45.129 -18.599 -AD9 HB H H 0.000 62.309 45.306 -17.648 -AD9 "C1'" C CH1 0.000 63.218 42.862 -18.519 -AD9 "H1'" H H 0.000 62.460 42.853 -17.724 -AD9 "O4'" O O2 0.000 62.638 42.293 -19.742 -AD9 N9 N NR5 0.000 64.369 42.056 -18.094 -AD9 C4 C CR56 0.000 65.129 42.278 -16.954 -AD9 C5 C CR56 0.000 66.105 41.252 -16.946 -AD9 N7 N NRD5 0.000 65.959 40.422 -18.058 -AD9 C8 C CR15 0.000 64.930 40.916 -18.715 -AD9 H8 H H 0.000 64.552 40.492 -19.637 -AD9 N3 N NRD6 0.000 64.987 43.264 -16.010 -AD9 C2 C CR16 0.000 65.903 43.184 -15.009 -AD9 H2 H H 0.000 65.847 43.938 -14.233 -AD9 N1 N NRD6 0.000 66.889 42.243 -14.887 -AD9 C6 C CR6 0.000 67.016 41.259 -15.845 -AD9 N6 N NH2 0.000 68.002 40.334 -15.695 -AD9 H6N2 H H 0.000 68.238 39.989 -14.774 -AD9 H6N1 H H 0.000 68.501 39.989 -16.504 +AD9 VG VG V V 5.00 63.370 40.395 -28.248 +AD9 O1G O1G O O -2 63.041 38.853 -28.699 +AD9 O2G O2G O OC -1 64.810 41.078 -28.633 +AD9 O3G O3G O OC -1 62.243 41.282 -27.453 +AD9 PB PB P P 0 64.682 39.190 -25.217 +AD9 O1B O1B O O 0 66.184 38.998 -25.293 +AD9 O2B O2B O OP -1 63.964 37.937 -24.757 +AD9 O3B O3B O OP -1 64.108 39.742 -26.507 +AD9 PA PA P P 0 65.280 41.479 -23.427 +AD9 O1A O1A O O 0 66.610 40.929 -23.061 +AD9 O2A O2A O OP -1 65.254 42.653 -24.338 +AD9 O3A O3A O O2 0 64.400 40.305 -24.074 +AD9 "O5'" O5' O O2 0 64.483 41.797 -22.074 +AD9 "C5'" C5' C CH2 0 63.121 42.311 -22.170 +AD9 "C4'" C4' C CH1 0 62.719 42.963 -20.865 +AD9 "O4'" O4' O O2 0 62.919 42.034 -19.779 +AD9 "C3'" C3' C CH1 0 63.511 44.212 -20.455 +AD9 "O3'" O3' O OH1 0 62.940 45.357 -21.079 +AD9 "C2'" C2' C CH1 0 63.375 44.214 -18.924 +AD9 "O2'" O2' O OH1 0 62.212 44.884 -18.477 +AD9 "C1'" C1' C CH1 0 63.319 42.717 -18.593 +AD9 N9 N9 N NR5 0 64.596 42.168 -18.123 +AD9 C8 C8 C CR15 0 65.507 41.394 -18.799 +AD9 N7 N7 N NRD5 0 66.556 41.065 -18.085 +AD9 C5 C5 C CR56 0 66.323 41.660 -16.854 +AD9 C6 C6 C CR6 0 67.074 41.681 -15.664 +AD9 N6 N6 N NH2 0 68.248 41.067 -15.518 +AD9 N1 N1 N NRD6 0 66.558 42.369 -14.616 +AD9 C2 C2 C CR16 0 65.379 42.983 -14.770 +AD9 C4 C4 C CR56 0 65.120 42.341 -16.863 +AD9 N3 N3 N NRD6 0 64.590 43.030 -15.838 +AD9 H2G1 H2G1 H H 0 65.693 41.512 -28.877 +AD9 H3G1 H3G1 H H 0 61.553 41.839 -26.961 +AD9 "H5'1" H5'1 H H 0 62.498 41.568 -22.371 +AD9 "H5'2" H5'2 H H 0 63.058 42.975 -22.904 +AD9 "H4'" H4' H H 0 61.755 43.192 -20.921 +AD9 "H3'" H3' H H 0 64.468 44.133 -20.710 +AD9 HA HA H H 0 63.426 46.033 -20.958 +AD9 "H2'" H2' H H 0 64.183 44.617 -18.514 +AD9 HB HB H H 0 62.237 44.998 -17.643 +AD9 "H1'" H1' H H 0 62.613 42.565 -17.878 +AD9 H8 H8 H H 0 65.389 41.124 -19.691 +AD9 H6N1 H6N1 H H 0 68.680 41.110 -14.751 +AD9 H6N2 H6N2 H H 0 68.595 40.616 -16.191 +AD9 H2 H2 H H 0 65.063 43.448 -14.010 loop_ _chem_comp_tree.comp_id @@ -71,111 +73,161 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AD9 O2A n/a PA START -AD9 PA O2A "O5'" . -AD9 O1A PA . . -AD9 O3A PA PB . -AD9 PB O3A O3B . -AD9 O1B PB . . -AD9 O2B PB . . -AD9 O3B PB VG . -AD9 VG O3B O1G . -AD9 O2G VG H2G1 . -AD9 H2G1 O2G . . -AD9 O3G VG H3G1 . -AD9 H3G1 O3G . . -AD9 O1G VG . . -AD9 "O5'" PA "C5'" . -AD9 "C5'" "O5'" "C4'" . -AD9 "H5'1" "C5'" . . -AD9 "H5'2" "C5'" . . -AD9 "C4'" "C5'" "C3'" . -AD9 "H4'" "C4'" . . -AD9 "C3'" "C4'" "C2'" . -AD9 "H3'" "C3'" . . -AD9 "O3'" "C3'" HA . -AD9 HA "O3'" . . -AD9 "C2'" "C3'" "C1'" . -AD9 "H2'" "C2'" . . -AD9 "O2'" "C2'" HB . -AD9 HB "O2'" . . -AD9 "C1'" "C2'" N9 . -AD9 "H1'" "C1'" . . -AD9 "O4'" "C1'" . . -AD9 N9 "C1'" C4 . -AD9 C4 N9 N3 . -AD9 C5 C4 N7 . -AD9 N7 C5 C8 . -AD9 C8 N7 H8 . -AD9 H8 C8 . . -AD9 N3 C4 C2 . -AD9 C2 N3 N1 . -AD9 H2 C2 . . -AD9 N1 C2 C6 . -AD9 C6 N1 N6 . -AD9 N6 C6 H6N1 . -AD9 H6N2 N6 . . -AD9 H6N1 N6 . END -AD9 "C4'" "O4'" . ADD -AD9 N9 C8 . ADD -AD9 C5 C6 . ADD +AD9 O2A n/a PA START +AD9 PA O2A "O5'" . +AD9 O1A PA . . +AD9 O3A PA PB . +AD9 PB O3A O3B . +AD9 O1B PB . . +AD9 O2B PB . . +AD9 O3B PB VG . +AD9 VG O3B O1G . +AD9 O2G VG H2G1 . +AD9 H2G1 O2G . . +AD9 O3G VG H3G1 . +AD9 H3G1 O3G . . +AD9 O1G VG . . +AD9 "O5'" PA "C5'" . +AD9 "C5'" "O5'" "C4'" . +AD9 "H5'1" "C5'" . . +AD9 "H5'2" "C5'" . . +AD9 "C4'" "C5'" "C3'" . +AD9 "H4'" "C4'" . . +AD9 "C3'" "C4'" "C2'" . +AD9 "H3'" "C3'" . . +AD9 "O3'" "C3'" HA . +AD9 HA "O3'" . . +AD9 "C2'" "C3'" "C1'" . +AD9 "H2'" "C2'" . . +AD9 "O2'" "C2'" HB . +AD9 HB "O2'" . . +AD9 "C1'" "C2'" N9 . +AD9 "H1'" "C1'" . . +AD9 "O4'" "C1'" . . +AD9 N9 "C1'" C4 . +AD9 C4 N9 N3 . +AD9 C5 C4 N7 . +AD9 N7 C5 C8 . +AD9 C8 N7 H8 . +AD9 H8 C8 . . +AD9 N3 C4 C2 . +AD9 C2 N3 N1 . +AD9 H2 C2 . . +AD9 N1 C2 C6 . +AD9 C6 N1 N6 . +AD9 N6 C6 H6N1 . +AD9 H6N2 N6 . . +AD9 H6N1 N6 . END +AD9 "C4'" "O4'" . ADD +AD9 N9 C8 . ADD +AD9 C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AD9 O1G O +AD9 O2G O(H) +AD9 O3G O(H) +AD9 PB P(OP)(O)3 +AD9 O1B O(PO3) +AD9 O2B O(PO3) +AD9 O3B O(PO3) +AD9 PA P(OC)(OP)(O)2 +AD9 O1A O(PO3) +AD9 O2A O(PO3) +AD9 O3A O(PO3)2 +AD9 "O5'" O(CC[5]HH)(PO3) +AD9 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +AD9 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +AD9 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +AD9 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +AD9 "O3'" O(C[5]C[5]2H)(H) +AD9 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +AD9 "O2'" O(C[5]C[5]2H)(H) +AD9 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +AD9 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +AD9 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AD9 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AD9 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AD9 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AD9 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AD9 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AD9 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AD9 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AD9 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AD9 H2G1 H(O) +AD9 H3G1 H(O) +AD9 "H5'1" H(CC[5]HO) +AD9 "H5'2" H(CC[5]HO) +AD9 "H4'" H(C[5]C[5]O[5]C) +AD9 "H3'" H(C[5]C[5]2O) +AD9 HA H(OC[5]) +AD9 "H2'" H(C[5]C[5]2O) +AD9 HB H(OC[5]) +AD9 "H1'" H(C[5]N[5a]C[5]O[5]) +AD9 H8 H(C[5a]N[5a]2) +AD9 H6N1 H(NC[6a]H) +AD9 H6N2 H(NC[6a]H) +AD9 H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AD9 O1G VG double 1.910 0.020 1.910 0.020 -AD9 O2G VG single 2.105 0.020 2.105 0.020 -AD9 O3G VG single 2.105 0.020 2.105 0.020 -AD9 VG O3B single 2.004 0.020 2.004 0.020 -AD9 O1B PB deloc 1.510 0.020 1.510 0.020 -AD9 O2B PB deloc 1.510 0.020 1.510 0.020 -AD9 O3B PB single 1.610 0.020 1.610 0.020 -AD9 PB O3A single 1.610 0.020 1.610 0.020 -AD9 O1A PA deloc 1.510 0.020 1.510 0.020 -AD9 PA O2A deloc 1.510 0.020 1.510 0.020 -AD9 O3A PA single 1.610 0.020 1.610 0.020 -AD9 "O5'" PA single 1.610 0.020 1.610 0.020 -AD9 "C5'" "O5'" single 1.426 0.020 1.426 0.020 -AD9 "C4'" "C5'" single 1.524 0.020 1.524 0.020 -AD9 "C4'" "O4'" single 1.426 0.020 1.426 0.020 -AD9 "C3'" "C4'" single 1.524 0.020 1.524 0.020 -AD9 "O4'" "C1'" single 1.426 0.020 1.426 0.020 -AD9 "O3'" "C3'" single 1.432 0.020 1.432 0.020 -AD9 "C2'" "C3'" single 1.524 0.020 1.524 0.020 -AD9 "O2'" "C2'" single 1.432 0.020 1.432 0.020 -AD9 "C1'" "C2'" single 1.524 0.020 1.524 0.020 -AD9 N9 "C1'" single 1.485 0.020 1.485 0.020 -AD9 N9 C8 single 1.337 0.020 1.337 0.020 -AD9 C4 N9 single 1.337 0.020 1.337 0.020 -AD9 C8 N7 double 1.350 0.020 1.350 0.020 -AD9 N7 C5 single 1.350 0.020 1.350 0.020 -AD9 C5 C6 single 1.490 0.020 1.490 0.020 -AD9 C5 C4 double 1.490 0.020 1.490 0.020 -AD9 N6 C6 single 1.355 0.020 1.355 0.020 -AD9 C6 N1 double 1.350 0.020 1.350 0.020 -AD9 N1 C2 single 1.337 0.020 1.337 0.020 -AD9 C2 N3 double 1.337 0.020 1.337 0.020 -AD9 N3 C4 single 1.355 0.020 1.355 0.020 -AD9 H2G1 O2G single 0.970 0.012 0.839 0.014 -AD9 H3G1 O3G single 0.970 0.012 0.839 0.014 -AD9 "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -AD9 "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -AD9 "H4'" "C4'" single 1.089 0.010 0.989 0.005 -AD9 "H3'" "C3'" single 1.089 0.010 0.989 0.005 -AD9 "H1'" "C1'" single 1.089 0.010 0.989 0.005 -AD9 HA "O3'" single 0.970 0.012 0.839 0.014 -AD9 "H2'" "C2'" single 1.089 0.010 0.989 0.005 -AD9 HB "O2'" single 0.970 0.012 0.839 0.014 -AD9 H8 C8 single 1.082 0.013 0.975 0.010 -AD9 H6N1 N6 single 1.016 0.010 0.899 0.007 -AD9 H6N2 N6 single 1.016 0.010 0.899 0.007 -AD9 H2 C2 single 1.082 0.013 0.975 0.010 +AD9 VG O1G DOUB n 1.64 0.03 1.64 0.03 +AD9 VG O2G SING n 1.64 0.03 1.64 0.03 +AD9 VG O3G SING n 1.64 0.03 1.64 0.03 +AD9 VG O3B SING n 2.0 0.04 2.0 0.04 +AD9 PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 +AD9 PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 +AD9 PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 +AD9 PB O3A SINGLE n 1.620 0.0143 1.620 0.0143 +AD9 PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +AD9 PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +AD9 PA O3A SINGLE n 1.601 0.0120 1.601 0.0120 +AD9 PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +AD9 "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +AD9 "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +AD9 "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +AD9 "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +AD9 "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +AD9 "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +AD9 "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +AD9 "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +AD9 "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +AD9 "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +AD9 N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +AD9 N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +AD9 C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AD9 N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AD9 C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AD9 C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AD9 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AD9 C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AD9 N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AD9 C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AD9 C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +AD9 O2G H2G1 SINGLE n 0.966 0.0059 1.014 0.0200 +AD9 O3G H3G1 SINGLE n 0.966 0.0059 1.014 0.0200 +AD9 "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +AD9 "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +AD9 "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +AD9 "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +AD9 "O3'" HA SINGLE n 0.972 0.0180 0.839 0.0200 +AD9 "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +AD9 "O2'" HB SINGLE n 0.972 0.0180 0.839 0.0200 +AD9 "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +AD9 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AD9 N6 H6N1 SINGLE n 1.013 0.0120 0.880 0.0200 +AD9 N6 H6N2 SINGLE n 1.013 0.0120 0.880 0.0200 +AD9 C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -184,86 +236,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AD9 O2A PA O1A 119.900 3.000 -AD9 O2A PA O3A 108.200 3.000 -AD9 O2A PA "O5'" 108.200 3.000 -AD9 O1A PA O3A 108.200 3.000 -AD9 O1A PA "O5'" 108.200 3.000 -AD9 O3A PA "O5'" 102.600 3.000 -AD9 PA O3A PB 120.500 3.000 -AD9 O3A PB O1B 108.200 3.000 -AD9 O3A PB O2B 108.200 3.000 -AD9 O3A PB O3B 102.600 3.000 -AD9 O1B PB O2B 119.900 3.000 -AD9 O1B PB O3B 108.200 3.000 -AD9 O2B PB O3B 108.200 3.000 -AD9 PB O3B VG 120.000 3.000 -AD9 O3B VG O3G 113.300 3.000 -AD9 O3B VG O2G 99.504 3.000 -AD9 O3B VG O1G 104.562 3.000 -AD9 O3G VG O2G 114.063 3.000 -AD9 O3G VG O1G 114.503 3.000 -AD9 O2G VG O1G 109.524 3.000 -AD9 VG O3G H3G1 120.000 3.000 -AD9 VG O2G H2G1 120.000 3.000 -AD9 PA "O5'" "C5'" 120.500 3.000 -AD9 "O5'" "C5'" "H5'1" 109.470 3.000 -AD9 "O5'" "C5'" "H5'2" 109.470 3.000 -AD9 "O5'" "C5'" "C4'" 109.470 3.000 -AD9 "H5'1" "C5'" "H5'2" 107.900 3.000 -AD9 "H5'1" "C5'" "C4'" 109.470 3.000 -AD9 "H5'2" "C5'" "C4'" 109.470 3.000 -AD9 "C5'" "C4'" "H4'" 108.340 3.000 -AD9 "C5'" "C4'" "C3'" 111.000 3.000 -AD9 "C5'" "C4'" "O4'" 109.470 3.000 -AD9 "H4'" "C4'" "C3'" 108.340 3.000 -AD9 "H4'" "C4'" "O4'" 109.470 3.000 -AD9 "C3'" "C4'" "O4'" 109.470 3.000 -AD9 "C4'" "C3'" "H3'" 108.340 3.000 -AD9 "C4'" "C3'" "O3'" 109.470 3.000 -AD9 "C4'" "C3'" "C2'" 111.000 3.000 -AD9 "H3'" "C3'" "O3'" 109.470 3.000 -AD9 "H3'" "C3'" "C2'" 108.340 3.000 -AD9 "O3'" "C3'" "C2'" 109.470 3.000 -AD9 "C3'" "O3'" HA 109.470 3.000 -AD9 "C3'" "C2'" "H2'" 108.340 3.000 -AD9 "C3'" "C2'" "O2'" 109.470 3.000 -AD9 "C3'" "C2'" "C1'" 111.000 3.000 -AD9 "H2'" "C2'" "O2'" 109.470 3.000 -AD9 "H2'" "C2'" "C1'" 108.340 3.000 -AD9 "O2'" "C2'" "C1'" 109.470 3.000 -AD9 "C2'" "O2'" HB 109.470 3.000 -AD9 "C2'" "C1'" "H1'" 108.340 3.000 -AD9 "C2'" "C1'" "O4'" 109.470 3.000 -AD9 "C2'" "C1'" N9 109.470 3.000 -AD9 "H1'" "C1'" "O4'" 109.470 3.000 -AD9 "H1'" "C1'" N9 109.470 3.000 -AD9 "O4'" "C1'" N9 109.470 3.000 -AD9 "C1'" "O4'" "C4'" 111.800 3.000 -AD9 "C1'" N9 C4 126.000 3.000 -AD9 "C1'" N9 C8 126.000 3.000 -AD9 C4 N9 C8 108.000 3.000 -AD9 N9 C4 C5 108.000 3.000 -AD9 N9 C4 N3 132.000 3.000 -AD9 C5 C4 N3 120.000 3.000 -AD9 C4 C5 N7 108.000 3.000 -AD9 C4 C5 C6 120.000 3.000 -AD9 N7 C5 C6 132.000 3.000 -AD9 C5 N7 C8 108.000 3.000 -AD9 N7 C8 H8 126.000 3.000 -AD9 N7 C8 N9 108.000 3.000 -AD9 H8 C8 N9 126.000 3.000 -AD9 C4 N3 C2 120.000 3.000 -AD9 N3 C2 H2 120.000 3.000 -AD9 N3 C2 N1 120.000 3.000 -AD9 H2 C2 N1 120.000 3.000 -AD9 C2 N1 C6 120.000 3.000 -AD9 N1 C6 N6 120.000 3.000 -AD9 N1 C6 C5 120.000 3.000 -AD9 N6 C6 C5 120.000 3.000 -AD9 C6 N6 H6N2 120.000 3.000 -AD9 C6 N6 H6N1 120.000 3.000 -AD9 H6N2 N6 H6N1 120.000 3.000 +AD9 VG O2G H2G1 180.00 5.0 +AD9 VG O3G H3G1 180.00 5.0 +AD9 VG O3B PB 180.00 5.0 +AD9 O1B PB O2B 112.609 3.00 +AD9 O1B PB O3B 112.609 3.00 +AD9 O1B PB O3A 106.004 3.00 +AD9 O2B PB O3B 112.609 3.00 +AD9 O2B PB O3A 106.004 3.00 +AD9 O3B PB O3A 106.004 3.00 +AD9 O1A PA O2A 118.805 3.00 +AD9 O1A PA O3A 109.053 3.00 +AD9 O1A PA "O5'" 109.340 2.31 +AD9 O2A PA O3A 109.053 3.00 +AD9 O2A PA "O5'" 109.340 2.31 +AD9 O3A PA "O5'" 100.137 3.00 +AD9 PB O3A PA 132.613 3.00 +AD9 PA "O5'" "C5'" 116.362 1.50 +AD9 "O5'" "C5'" "C4'" 109.454 1.61 +AD9 "O5'" "C5'" "H5'1" 109.882 1.50 +AD9 "O5'" "C5'" "H5'2" 109.882 1.50 +AD9 "C4'" "C5'" "H5'1" 109.589 1.50 +AD9 "C4'" "C5'" "H5'2" 109.589 1.50 +AD9 "H5'1" "C5'" "H5'2" 108.471 1.50 +AD9 "C5'" "C4'" "O4'" 109.154 1.50 +AD9 "C5'" "C4'" "C3'" 115.288 1.50 +AD9 "C5'" "C4'" "H4'" 108.351 1.59 +AD9 "O4'" "C4'" "C3'" 105.318 1.50 +AD9 "O4'" "C4'" "H4'" 109.120 1.50 +AD9 "C3'" "C4'" "H4'" 109.322 2.54 +AD9 "C4'" "O4'" "C1'" 109.502 2.85 +AD9 "C4'" "C3'" "O3'" 110.713 3.00 +AD9 "C4'" "C3'" "C2'" 102.593 1.50 +AD9 "C4'" "C3'" "H3'" 110.577 3.00 +AD9 "O3'" "C3'" "C2'" 111.671 3.00 +AD9 "O3'" "C3'" "H3'" 110.541 2.08 +AD9 "C2'" "C3'" "H3'" 110.454 1.85 +AD9 "C3'" "O3'" HA 109.389 3.00 +AD9 "C3'" "C2'" "O2'" 112.677 3.00 +AD9 "C3'" "C2'" "C1'" 101.406 1.50 +AD9 "C3'" "C2'" "H2'" 110.788 1.91 +AD9 "O2'" "C2'" "C1'" 110.814 3.00 +AD9 "O2'" "C2'" "H2'" 110.904 1.50 +AD9 "C1'" "C2'" "H2'" 110.342 1.91 +AD9 "C2'" "O2'" HB 109.217 3.00 +AD9 "O4'" "C1'" "C2'" 106.114 1.65 +AD9 "O4'" "C1'" N9 108.577 1.50 +AD9 "O4'" "C1'" "H1'" 109.833 2.53 +AD9 "C2'" "C1'" N9 113.380 2.77 +AD9 "C2'" "C1'" "H1'" 109.222 1.50 +AD9 N9 "C1'" "H1'" 109.411 1.50 +AD9 "C1'" N9 C8 127.072 3.00 +AD9 "C1'" N9 C4 126.969 2.94 +AD9 C8 N9 C4 105.958 1.50 +AD9 N9 C8 N7 113.692 1.50 +AD9 N9 C8 H8 122.949 1.50 +AD9 N7 C8 H8 123.359 1.50 +AD9 C8 N7 C5 103.906 1.50 +AD9 N7 C5 C6 131.998 1.50 +AD9 N7 C5 C4 110.646 1.50 +AD9 C6 C5 C4 117.356 1.50 +AD9 C5 C6 N6 123.773 1.50 +AD9 C5 C6 N1 117.375 1.50 +AD9 N6 C6 N1 118.852 1.50 +AD9 C6 N6 H6N1 119.818 3.00 +AD9 C6 N6 H6N2 119.818 3.00 +AD9 H6N1 N6 H6N2 120.363 3.00 +AD9 C6 N1 C2 118.603 1.50 +AD9 N1 C2 N3 129.210 1.50 +AD9 N1 C2 H2 115.363 1.50 +AD9 N3 C2 H2 115.427 1.50 +AD9 N9 C4 C5 105.797 1.50 +AD9 N9 C4 N3 127.848 1.50 +AD9 C5 C4 N3 126.355 1.50 +AD9 C2 N3 C4 111.101 1.50 +AD9 O1G VG O3G 119.941 9.227 +AD9 O1G VG O3B 90.478 6.018 +AD9 O1G VG O2G 119.941 9.227 +AD9 O3G VG O3B 90.478 6.018 +AD9 O3G VG O2G 119.941 9.227 +AD9 O3B VG O2G 90.478 6.018 loop_ _chem_comp_tor.comp_id @@ -275,34 +327,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AD9 var_1 O2A PA O3A PB 78.460 20.000 1 -AD9 var_2 PA O3A PB O3B -106.670 20.000 1 -AD9 var_3 O3A PB O3B VG -132.494 20.000 1 -AD9 var_4 PB O3B VG O1G -16.874 20.000 1 -AD9 var_5 O3B VG O3G H3G1 -5.773 20.000 1 -AD9 var_6 O3B VG O2G H2G1 -176.755 20.000 1 -AD9 var_7 O2A PA "O5'" "C5'" 24.626 20.000 1 -AD9 var_8 PA "O5'" "C5'" "C4'" -138.534 20.000 1 -AD9 var_9 "O5'" "C5'" "C4'" "C3'" 58.315 20.000 3 -AD9 var_10 "C5'" "C4'" "O4'" "C1'" 147.174 20.000 1 -AD9 var_11 "C5'" "C4'" "C3'" "C2'" -159.325 20.000 3 -AD9 var_12 "C4'" "C3'" "O3'" HA 124.205 20.000 1 -AD9 var_13 "C4'" "C3'" "C2'" "C1'" 43.834 20.000 3 -AD9 var_14 "C3'" "C2'" "O2'" HB -172.030 20.000 1 -AD9 var_15 "C3'" "C2'" "C1'" N9 92.202 20.000 3 -AD9 var_16 "C2'" "C1'" "O4'" "C4'" 1.484 20.000 1 -AD9 var_17 "C2'" "C1'" N9 C4 64.425 20.000 1 -AD9 CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -AD9 CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -AD9 CONST_3 N9 C4 C5 N7 0.000 0.000 0 -AD9 CONST_4 C4 C5 C6 N1 0.000 0.000 0 -AD9 CONST_5 C4 C5 N7 C8 0.000 0.000 0 -AD9 CONST_6 C5 N7 C8 N9 0.000 0.000 0 -AD9 CONST_7 N9 C4 N3 C2 180.000 0.000 0 -AD9 CONST_8 C4 N3 C2 N1 0.000 0.000 0 -AD9 CONST_9 N3 C2 N1 C6 0.000 0.000 0 -AD9 CONST_10 C2 N1 C6 N6 180.000 0.000 0 -AD9 CONST_11 N1 C6 N6 H6N1 -142.763 0.000 0 +AD9 sp3_sp3_34 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AD9 sp3_sp3_37 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AD9 sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AD9 sp3_sp3_50 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AD9 sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AD9 sp3_sp3_55 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +AD9 sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AD9 sp3_sp3_58 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +AD9 sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AD9 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AD9 const_13 N7 C8 N9 C4 0.000 0.0 1 +AD9 const_16 H8 C8 N9 "C1'" 0.000 0.0 1 +AD9 const_25 C5 C4 N9 C8 0.000 0.0 1 +AD9 const_28 N3 C4 N9 "C1'" 0.000 0.0 1 +AD9 const_17 N9 C8 N7 C5 0.000 0.0 1 +AD9 const_19 C4 C5 N7 C8 0.000 0.0 1 +AD9 const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 +AD9 const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 +AD9 const_21 N9 C4 C5 N7 0.000 0.0 1 +AD9 const_24 N3 C4 C5 C6 0.000 0.0 1 +AD9 sp2_sp2_29 C5 C6 N6 H6N1 180.000 5.0 2 +AD9 sp2_sp2_32 N1 C6 N6 H6N2 180.000 5.0 2 +AD9 const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 +AD9 const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 +AD9 const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 +AD9 const_11 C5 C4 N3 C2 0.000 0.0 1 +AD9 sp3_sp3_27 PA O3A PB O1B 60.000 10.0 3 +AD9 sp3_sp3_30 PB O3A PA O1A 60.000 10.0 3 +AD9 sp3_sp3_33 "C5'" "O5'" PA O1A 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -312,32 +365,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AD9 chir_01 "C4'" "C5'" "O4'" "C3'" negativ -AD9 chir_02 "C3'" "C4'" "O3'" "C2'" negativ -AD9 chir_03 "C2'" "C3'" "O2'" "C1'" negativ -AD9 chir_04 "C1'" "O4'" "C2'" N9 positiv +AD9 chir_1 PA O3A "O5'" O2A both +AD9 chir_2 "C4'" "O4'" "C3'" "C5'" negative +AD9 chir_3 "C3'" "O3'" "C4'" "C2'" positive +AD9 chir_4 "C2'" "O2'" "C1'" "C3'" negative +AD9 chir_5 "C1'" "O4'" N9 "C2'" negative +AD9 chir_6 PB O3A O2B O3B both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AD9 plan-1 N9 0.020 AD9 plan-1 "C1'" 0.020 -AD9 plan-1 C8 0.020 -AD9 plan-1 C4 0.020 -AD9 plan-1 N7 0.020 -AD9 plan-1 H8 0.020 -AD9 plan-1 C5 0.020 -AD9 plan-1 C6 0.020 -AD9 plan-1 N1 0.020 -AD9 plan-1 C2 0.020 -AD9 plan-1 N3 0.020 -AD9 plan-1 N6 0.020 -AD9 plan-1 H2 0.020 -AD9 plan-1 H6N2 0.020 -AD9 plan-1 H6N1 0.020 -AD9 plan-2 N6 0.020 -AD9 plan-2 C6 0.020 -AD9 plan-2 H6N1 0.020 -AD9 plan-2 H6N2 0.020 +AD9 plan-1 C4 0.020 +AD9 plan-1 C5 0.020 +AD9 plan-1 C6 0.020 +AD9 plan-1 C8 0.020 +AD9 plan-1 H8 0.020 +AD9 plan-1 N3 0.020 +AD9 plan-1 N7 0.020 +AD9 plan-1 N9 0.020 +AD9 plan-2 C2 0.020 +AD9 plan-2 C4 0.020 +AD9 plan-2 C5 0.020 +AD9 plan-2 C6 0.020 +AD9 plan-2 H2 0.020 +AD9 plan-2 N1 0.020 +AD9 plan-2 N3 0.020 +AD9 plan-2 N6 0.020 +AD9 plan-2 N7 0.020 +AD9 plan-2 N9 0.020 +AD9 plan-3 C6 0.020 +AD9 plan-3 H6N1 0.020 +AD9 plan-3 H6N2 0.020 +AD9 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AD9 ring-1 C4' NO +AD9 ring-1 O4' NO +AD9 ring-1 C3' NO +AD9 ring-1 C2' NO +AD9 ring-1 C1' NO +AD9 ring-2 N9 YES +AD9 ring-2 C8 YES +AD9 ring-2 N7 YES +AD9 ring-2 C5 YES +AD9 ring-2 C4 YES +AD9 ring-3 C5 YES +AD9 ring-3 C6 YES +AD9 ring-3 N1 YES +AD9 ring-3 C2 YES +AD9 ring-3 C4 YES +AD9 ring-3 N3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AD9 acedrg 287 "dictionary generator" +AD9 acedrg_database 12 "data source" +AD9 rdkit 2019.09.1 "Chemoinformatics tool" +AD9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AD9 servalcat 0.4.62 'optimization tool' diff --git a/a/ADW.cif b/a/ADW.cif index 7f9f8f9502..b33200ab09 100644 --- a/a/ADW.cif +++ b/a/ADW.cif @@ -7,60 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ADW ADW 'ADENOSINE-5'-DITUNGSTATE ' NON-POLYMER 42 27 . +ADW ADW "ADENOSINE-5'-DITUNGSTATE" NON-POLYMER 40 25 . data_comp_ADW + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ADW O1A O O 0.000 0.000 0.000 0.000 -ADW WA W W 0.000 -1.100 -0.642 1.206 -ADW O2A O OH1 0.000 0.332 -0.471 2.605 -ADW HOA2 H H 0.000 1.168 -0.127 2.332 -ADW O3A O O2 0.000 -2.276 0.602 2.257 -ADW WB W W 0.000 -3.265 -0.525 3.596 -ADW O2B O OH1 0.000 -4.253 -1.653 4.934 -ADW HOB2 H H 0.000 -4.222 -1.384 5.837 -ADW O3B O OH1 0.000 -2.674 0.707 5.070 -ADW HOB3 H H 0.000 -2.135 1.443 4.832 -ADW O1B O O 0.000 -4.766 -0.217 2.744 -ADW "O5'" O O2 0.000 -2.533 -0.813 -0.194 -ADW "C5'" C CH2 0.000 -2.026 -1.695 -1.197 -ADW "H5'1" H H 0.000 -1.802 -2.665 -0.749 -ADW "H5'2" H H 0.000 -1.114 -1.273 -1.625 -ADW "C4'" C CH1 0.000 -3.074 -1.869 -2.298 -ADW "H4'" H H 0.000 -3.994 -2.306 -1.885 -ADW "C3'" C CH1 0.000 -2.521 -2.758 -3.434 -ADW "H3'" H H 0.000 -1.422 -2.723 -3.451 -ADW "O3'" O OH1 0.000 -2.976 -4.104 -3.284 -ADW "HO3'" H H 0.000 -2.621 -4.645 -4.002 -ADW "C2'" C CH1 0.000 -3.103 -2.128 -4.721 -ADW "H2'" H H 0.000 -2.294 -1.779 -5.378 -ADW "O2'" O OH1 0.000 -3.933 -3.067 -5.407 -ADW "HO2'" H H 0.000 -3.405 -3.834 -5.666 -ADW "C1'" C CH1 0.000 -3.935 -0.933 -4.209 -ADW "H1'" H H 0.000 -4.988 -1.223 -4.090 -ADW "O4'" O O2 0.000 -3.358 -0.601 -2.927 -ADW N9 N NR5 0.000 -3.819 0.200 -5.129 -ADW C4 C CR56 0.000 -4.648 0.478 -6.186 -ADW C5 C CR56 0.000 -4.147 1.649 -6.776 -ADW N7 N NRD5 0.000 -3.063 2.026 -6.057 -ADW C8 C CR15 0.000 -2.867 1.175 -5.092 -ADW H8 H H 0.000 -2.066 1.234 -4.366 -ADW N3 N NRD6 0.000 -5.727 -0.097 -6.708 -ADW C2 C CR16 0.000 -6.323 0.424 -7.759 -ADW H2 H H 0.000 -7.200 -0.070 -8.159 -ADW N1 N NRD6 0.000 -5.892 1.525 -8.344 -ADW C6 C CR6 0.000 -4.822 2.170 -7.894 -ADW N6 N NH2 0.000 -4.377 3.325 -8.514 -ADW HN62 H H 0.000 -3.558 3.815 -8.166 -ADW HN61 H H 0.000 -4.865 3.697 -9.324 +ADW WB WB W W 6.00 43.315 32.044 48.709 +ADW WA WA W W 6.00 40.225 32.264 49.678 +ADW O1B O1B O O -2 44.068 33.212 49.806 +ADW O2B O2B O O -1 44.191 32.039 47.171 +ADW O3B O3B O O -1 43.381 30.428 49.428 +ADW O1A O1A O O -2 39.689 30.695 48.792 +ADW O2A O2A O O -1 39.517 33.926 49.162 +ADW O3A O3A O O -2 41.625 32.490 48.429 +ADW "O5'" O5' O OC -1 41.497 32.183 51.039 +ADW "C5'" C5' C CH2 0 41.003 31.491 52.195 +ADW "C4'" C4' C CH1 0 41.498 32.159 53.426 +ADW "O4'" O4' O O2 0 40.831 31.536 54.560 +ADW "C3'" C3' C CH1 0 43.007 32.129 53.745 +ADW "O3'" O3' O OH1 0 43.463 33.452 54.012 +ADW "C2'" C2' C CH1 0 43.116 31.188 54.957 +ADW "O2'" O2' O OH1 0 44.174 31.539 55.827 +ADW "C1'" C1' C CH1 0 41.755 31.377 55.629 +ADW N9 N9 N NR5 0 41.345 30.239 56.455 +ADW C8 C8 C CR15 0 40.809 29.046 56.040 +ADW N7 N7 N NRD5 0 40.543 28.217 57.020 +ADW C5 C5 C CR56 0 40.932 28.909 58.158 +ADW C6 C6 C CR6 0 40.905 28.565 59.522 +ADW N6 N6 N NH2 0 40.453 27.398 59.983 +ADW N1 N1 N NRD6 0 41.368 29.483 60.405 +ADW C2 C2 C CR16 0 41.819 30.652 59.937 +ADW N3 N3 N NRD6 0 41.892 31.082 58.681 +ADW C4 C4 C CR56 0 41.428 30.155 57.824 +ADW HOB2 HOB2 H H 0 43.655 32.271 46.533 +ADW HOB3 HOB3 H H 0 42.576 30.128 49.535 +ADW HOA2 HOA2 H H 0 38.682 33.968 49.390 +ADW "H5'1" H5'1 H H 0 41.309 30.549 52.179 +ADW "H5'2" H5'2 H H 0 40.013 31.504 52.189 +ADW "H4'" H4' H H 0 41.200 33.098 53.359 +ADW "H3'" H3' H H 0 43.521 31.752 52.984 +ADW "HO3'" HO3' H H 0 44.302 33.471 54.070 +ADW "H2'" H2' H H 0 43.212 30.249 54.654 +ADW "HO2'" HO2' H H 0 44.304 30.932 56.395 +ADW "H1'" H1' H H 0 41.775 32.219 56.202 +ADW H8 H8 H H 0 40.646 28.845 55.134 +ADW HN61 HN61 H H 0 40.457 27.230 60.848 +ADW HN62 HN62 H H 0 40.150 26.791 59.421 +ADW H2 H2 H H 0 42.131 31.259 60.592 loop_ _chem_comp_tree.comp_id @@ -68,105 +70,151 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ADW O1A n/a WA START -ADW WA O1A "O5'" . -ADW O2A WA HOA2 . -ADW HOA2 O2A . . -ADW O3A WA WB . -ADW WB O3A O1B . -ADW O2B WB HOB2 . -ADW HOB2 O2B . . -ADW O3B WB HOB3 . -ADW HOB3 O3B . . -ADW O1B WB . . -ADW "O5'" WA "C5'" . -ADW "C5'" "O5'" "C4'" . -ADW "H5'1" "C5'" . . -ADW "H5'2" "C5'" . . -ADW "C4'" "C5'" "C3'" . -ADW "H4'" "C4'" . . -ADW "C3'" "C4'" "C2'" . -ADW "H3'" "C3'" . . -ADW "O3'" "C3'" "HO3'" . -ADW "HO3'" "O3'" . . -ADW "C2'" "C3'" "C1'" . -ADW "H2'" "C2'" . . -ADW "O2'" "C2'" "HO2'" . -ADW "HO2'" "O2'" . . -ADW "C1'" "C2'" N9 . -ADW "H1'" "C1'" . . -ADW "O4'" "C1'" . . -ADW N9 "C1'" C4 . -ADW C4 N9 N3 . -ADW C5 C4 N7 . -ADW N7 C5 C8 . -ADW C8 N7 H8 . -ADW H8 C8 . . -ADW N3 C4 C2 . -ADW C2 N3 N1 . -ADW H2 C2 . . -ADW N1 C2 C6 . -ADW C6 N1 N6 . -ADW N6 C6 HN61 . -ADW HN62 N6 . . -ADW HN61 N6 . END -ADW "C4'" "O4'" . ADD -ADW N9 C8 . ADD -ADW C5 C6 . ADD +ADW O1A n/a WA START +ADW WA O1A "O5'" . +ADW O2A WA HOA2 . +ADW HOA2 O2A . . +ADW O3A WA WB . +ADW WB O3A O1B . +ADW O2B WB HOB2 . +ADW HOB2 O2B . . +ADW O3B WB HOB3 . +ADW HOB3 O3B . . +ADW O1B WB . . +ADW "O5'" WA "C5'" . +ADW "C5'" "O5'" "C4'" . +ADW "H5'1" "C5'" . . +ADW "H5'2" "C5'" . . +ADW "C4'" "C5'" "C3'" . +ADW "H4'" "C4'" . . +ADW "C3'" "C4'" "C2'" . +ADW "H3'" "C3'" . . +ADW "O3'" "C3'" "HO3'" . +ADW "HO3'" "O3'" . . +ADW "C2'" "C3'" "C1'" . +ADW "H2'" "C2'" . . +ADW "O2'" "C2'" "HO2'" . +ADW "HO2'" "O2'" . . +ADW "C1'" "C2'" N9 . +ADW "H1'" "C1'" . . +ADW "O4'" "C1'" . . +ADW N9 "C1'" C4 . +ADW C4 N9 N3 . +ADW C5 C4 N7 . +ADW N7 C5 C8 . +ADW C8 N7 H8 . +ADW H8 C8 . . +ADW N3 C4 C2 . +ADW C2 N3 N1 . +ADW H2 C2 . . +ADW N1 C2 C6 . +ADW C6 N1 N6 . +ADW N6 C6 HN61 . +ADW HN62 N6 . . +ADW HN61 N6 . END +ADW "C4'" "O4'" . ADD +ADW N9 C8 . ADD +ADW C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ADW O1B O +ADW O2B O(H) +ADW O3B O(H) +ADW O1A O +ADW O2A O(H) +ADW O3A O +ADW "O5'" O(CC[5]HH) +ADW "C5'" C(C[5]C[5]O[5]H)(H)2(O) +ADW "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +ADW "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ADW "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +ADW "O3'" O(C[5]C[5]2H)(H) +ADW "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +ADW "O2'" O(C[5]C[5]2H)(H) +ADW "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +ADW N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +ADW C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +ADW N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +ADW C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +ADW C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +ADW N6 N(C[6a]C[5a,6a]N[6a])(H)2 +ADW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +ADW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +ADW N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +ADW C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +ADW HOB2 H(O) +ADW HOB3 H(O) +ADW HOA2 H(O) +ADW "H5'1" H(CC[5]HO) +ADW "H5'2" H(CC[5]HO) +ADW "H4'" H(C[5]C[5]O[5]C) +ADW "H3'" H(C[5]C[5]2O) +ADW "HO3'" H(OC[5]) +ADW "H2'" H(C[5]C[5]2O) +ADW "HO2'" H(OC[5]) +ADW "H1'" H(C[5]N[5a]C[5]O[5]) +ADW H8 H(C[5a]N[5a]2) +ADW HN61 H(NC[6a]H) +ADW HN62 H(NC[6a]H) +ADW H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ADW O1B WB double 2.040 0.020 2.040 0.020 -ADW O2B WB single 2.234 0.020 2.234 0.020 -ADW O3B WB single 2.234 0.020 2.234 0.020 -ADW WB O3A single 2.135 0.020 2.135 0.020 -ADW HOB2 O2B single 0.970 0.012 0.839 0.014 -ADW HOB3 O3B single 0.970 0.012 0.839 0.014 -ADW WA O1A double 2.040 0.020 2.040 0.020 -ADW O2A WA single 2.234 0.020 2.234 0.020 -ADW O3A WA single 2.135 0.020 2.135 0.020 -ADW "O5'" WA single 2.135 0.020 2.135 0.020 -ADW HOA2 O2A single 0.970 0.012 0.839 0.014 -ADW "C5'" "O5'" single 1.426 0.020 1.426 0.020 -ADW "C4'" "C5'" single 1.524 0.020 1.524 0.020 -ADW "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -ADW "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -ADW "C4'" "O4'" single 1.426 0.020 1.426 0.020 -ADW "C3'" "C4'" single 1.524 0.020 1.524 0.020 -ADW "H4'" "C4'" single 1.089 0.010 0.989 0.005 -ADW "O4'" "C1'" single 1.426 0.020 1.426 0.020 -ADW "O3'" "C3'" single 1.432 0.020 1.432 0.020 -ADW "C2'" "C3'" single 1.524 0.020 1.524 0.020 -ADW "H3'" "C3'" single 1.089 0.010 0.989 0.005 -ADW "HO3'" "O3'" single 0.970 0.012 0.839 0.014 -ADW "O2'" "C2'" single 1.432 0.020 1.432 0.020 -ADW "C1'" "C2'" single 1.524 0.020 1.524 0.020 -ADW "H2'" "C2'" single 1.089 0.010 0.989 0.005 -ADW "HO2'" "O2'" single 0.970 0.012 0.839 0.014 -ADW N9 "C1'" single 1.485 0.020 1.485 0.020 -ADW "H1'" "C1'" single 1.089 0.010 0.989 0.005 -ADW N9 C8 single 1.337 0.020 1.337 0.020 -ADW C4 N9 single 1.337 0.020 1.337 0.020 -ADW C8 N7 double 1.350 0.020 1.350 0.020 -ADW H8 C8 single 1.082 0.013 0.975 0.010 -ADW N7 C5 single 1.350 0.020 1.350 0.020 -ADW C5 C6 single 1.490 0.020 1.490 0.020 -ADW C5 C4 double 1.490 0.020 1.490 0.020 -ADW N6 C6 single 1.355 0.020 1.355 0.020 -ADW C6 N1 double 1.350 0.020 1.350 0.020 -ADW HN61 N6 single 1.016 0.010 0.899 0.007 -ADW HN62 N6 single 1.016 0.010 0.899 0.007 -ADW N1 C2 single 1.337 0.020 1.337 0.020 -ADW C2 N3 double 1.337 0.020 1.337 0.020 -ADW H2 C2 single 1.082 0.013 0.975 0.010 -ADW N3 C4 single 1.355 0.020 1.355 0.020 +ADW WB O1B DOUB n 1.77 0.03 1.77 0.03 +ADW WB O2B SING n 1.77 0.03 1.77 0.03 +ADW WB O3B SING n 1.77 0.03 1.77 0.03 +ADW WB O3A SING n 1.77 0.03 1.77 0.03 +ADW WA O1A DOUB n 1.88 0.1 1.88 0.1 +ADW WA O2A SING n 1.88 0.1 1.88 0.1 +ADW WA O3A SING n 1.88 0.1 1.88 0.1 +ADW WA "O5'" SING n 1.88 0.1 1.88 0.1 +ADW "O5'" "C5'" SINGLE n 1.432 0.0200 1.432 0.0200 +ADW "C5'" "C4'" SINGLE n 1.469 0.0200 1.469 0.0200 +ADW "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 +ADW "C4'" "C3'" SINGLE n 1.527 0.0143 1.527 0.0143 +ADW "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +ADW "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +ADW "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +ADW "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +ADW "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +ADW "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +ADW N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +ADW N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +ADW C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +ADW N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +ADW C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +ADW C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +ADW C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +ADW C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +ADW N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +ADW C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +ADW N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +ADW O2B HOB2 SINGLE n 0.972 0.0180 0.866 0.0200 +ADW O3B HOB3 SINGLE n 0.972 0.0180 0.866 0.0200 +ADW O2A HOA2 SINGLE n 0.972 0.0180 0.866 0.0200 +ADW "C5'" "H5'1" SINGLE n 1.092 0.0100 0.990 0.0173 +ADW "C5'" "H5'2" SINGLE n 1.092 0.0100 0.990 0.0173 +ADW "C4'" "H4'" SINGLE n 1.092 0.0100 0.987 0.0149 +ADW "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +ADW "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +ADW "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +ADW "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +ADW "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +ADW C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +ADW N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +ADW N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 +ADW C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -175,80 +223,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ADW O1A WA O2A 90.000 3.000 -ADW O1A WA O3A 120.000 3.000 -ADW O1A WA "O5'" 90.000 3.000 -ADW O2A WA O3A 90.000 3.000 -ADW O2A WA "O5'" 180.000 3.000 -ADW O3A WA "O5'" 90.000 3.000 -ADW WA O2A HOA2 120.000 3.000 -ADW WA O3A WB 120.000 3.000 -ADW O3A WB O3B 90.000 3.000 -ADW O3A WB O2B 180.000 3.000 -ADW O3A WB O1B 90.000 3.000 -ADW O3B WB O2B 90.000 3.000 -ADW O3B WB O1B 120.000 3.000 -ADW O2B WB O1B 90.000 3.000 -ADW WB O3B HOB3 120.000 3.000 -ADW WB O2B HOB2 120.000 3.000 -ADW WA "O5'" "C5'" 120.000 3.000 -ADW "O5'" "C5'" "H5'1" 109.470 3.000 -ADW "O5'" "C5'" "H5'2" 109.470 3.000 -ADW "O5'" "C5'" "C4'" 109.470 3.000 -ADW "H5'1" "C5'" "H5'2" 107.900 3.000 -ADW "H5'1" "C5'" "C4'" 109.470 3.000 -ADW "H5'2" "C5'" "C4'" 109.470 3.000 -ADW "C5'" "C4'" "H4'" 108.340 3.000 -ADW "C5'" "C4'" "C3'" 111.000 3.000 -ADW "C5'" "C4'" "O4'" 109.470 3.000 -ADW "H4'" "C4'" "C3'" 108.340 3.000 -ADW "H4'" "C4'" "O4'" 109.470 3.000 -ADW "C3'" "C4'" "O4'" 109.470 3.000 -ADW "C4'" "C3'" "H3'" 108.340 3.000 -ADW "C4'" "C3'" "O3'" 109.470 3.000 -ADW "C4'" "C3'" "C2'" 111.000 3.000 -ADW "H3'" "C3'" "O3'" 109.470 3.000 -ADW "H3'" "C3'" "C2'" 108.340 3.000 -ADW "O3'" "C3'" "C2'" 109.470 3.000 -ADW "C3'" "O3'" "HO3'" 109.470 3.000 -ADW "C3'" "C2'" "H2'" 108.340 3.000 -ADW "C3'" "C2'" "O2'" 109.470 3.000 -ADW "C3'" "C2'" "C1'" 111.000 3.000 -ADW "H2'" "C2'" "O2'" 109.470 3.000 -ADW "H2'" "C2'" "C1'" 108.340 3.000 -ADW "O2'" "C2'" "C1'" 109.470 3.000 -ADW "C2'" "O2'" "HO2'" 109.470 3.000 -ADW "C2'" "C1'" "H1'" 108.340 3.000 -ADW "C2'" "C1'" "O4'" 109.470 3.000 -ADW "C2'" "C1'" N9 109.470 3.000 -ADW "H1'" "C1'" "O4'" 109.470 3.000 -ADW "H1'" "C1'" N9 109.470 3.000 -ADW "O4'" "C1'" N9 109.470 3.000 -ADW "C1'" "O4'" "C4'" 111.800 3.000 -ADW "C1'" N9 C4 126.000 3.000 -ADW "C1'" N9 C8 126.000 3.000 -ADW C4 N9 C8 108.000 3.000 -ADW N9 C4 C5 108.000 3.000 -ADW N9 C4 N3 132.000 3.000 -ADW C5 C4 N3 120.000 3.000 -ADW C4 C5 N7 108.000 3.000 -ADW C4 C5 C6 120.000 3.000 -ADW N7 C5 C6 132.000 3.000 -ADW C5 N7 C8 108.000 3.000 -ADW N7 C8 H8 126.000 3.000 -ADW N7 C8 N9 108.000 3.000 -ADW H8 C8 N9 126.000 3.000 -ADW C4 N3 C2 120.000 3.000 -ADW N3 C2 H2 120.000 3.000 -ADW N3 C2 N1 120.000 3.000 -ADW H2 C2 N1 120.000 3.000 -ADW C2 N1 C6 120.000 3.000 -ADW N1 C6 N6 120.000 3.000 -ADW N1 C6 C5 120.000 3.000 -ADW N6 C6 C5 120.000 3.000 -ADW C6 N6 HN62 120.000 3.000 -ADW C6 N6 HN61 120.000 3.000 -ADW HN62 N6 HN61 120.000 3.000 +ADW WB O2B HOB2 109.47 5.0 +ADW WB O3B HOB3 109.47 5.0 +ADW WA O2A HOA2 109.47 5.0 +ADW WA "O5'" "C5'" 109.47 5.0 +ADW "O5'" "C5'" "C4'" 108.867 3.00 +ADW "O5'" "C5'" "H5'1" 109.869 2.54 +ADW "O5'" "C5'" "H5'2" 109.869 2.54 +ADW "C4'" "C5'" "H5'1" 109.558 1.87 +ADW "C4'" "C5'" "H5'2" 109.558 1.87 +ADW "H5'1" "C5'" "H5'2" 108.900 1.50 +ADW "C5'" "C4'" "O4'" 108.082 2.25 +ADW "C5'" "C4'" "C3'" 115.656 3.00 +ADW "C5'" "C4'" "H4'" 107.403 3.00 +ADW "O4'" "C4'" "C3'" 105.318 1.50 +ADW "O4'" "C4'" "H4'" 109.120 1.50 +ADW "C3'" "C4'" "H4'" 109.322 2.54 +ADW "C4'" "O4'" "C1'" 109.502 2.85 +ADW "C4'" "C3'" "O3'" 110.713 3.00 +ADW "C4'" "C3'" "C2'" 102.593 1.50 +ADW "C4'" "C3'" "H3'" 110.577 3.00 +ADW "O3'" "C3'" "C2'" 111.671 3.00 +ADW "O3'" "C3'" "H3'" 110.541 2.08 +ADW "C2'" "C3'" "H3'" 110.454 1.85 +ADW "C3'" "O3'" "HO3'" 109.389 3.00 +ADW "C3'" "C2'" "O2'" 112.677 3.00 +ADW "C3'" "C2'" "C1'" 101.406 1.50 +ADW "C3'" "C2'" "H2'" 110.788 1.91 +ADW "O2'" "C2'" "C1'" 110.814 3.00 +ADW "O2'" "C2'" "H2'" 110.904 1.50 +ADW "C1'" "C2'" "H2'" 110.342 1.91 +ADW "C2'" "O2'" "HO2'" 109.217 3.00 +ADW "O4'" "C1'" "C2'" 106.114 1.65 +ADW "O4'" "C1'" N9 108.577 1.50 +ADW "O4'" "C1'" "H1'" 109.833 2.53 +ADW "C2'" "C1'" N9 113.380 2.77 +ADW "C2'" "C1'" "H1'" 109.222 1.50 +ADW N9 "C1'" "H1'" 109.411 1.50 +ADW "C1'" N9 C8 127.072 3.00 +ADW "C1'" N9 C4 126.969 2.94 +ADW C8 N9 C4 105.958 1.50 +ADW N9 C8 N7 113.692 1.50 +ADW N9 C8 H8 122.949 1.50 +ADW N7 C8 H8 123.359 1.50 +ADW C8 N7 C5 103.906 1.50 +ADW N7 C5 C6 131.998 1.50 +ADW N7 C5 C4 110.646 1.50 +ADW C6 C5 C4 117.356 1.50 +ADW C5 C6 N6 123.773 1.50 +ADW C5 C6 N1 117.375 1.50 +ADW N6 C6 N1 118.852 1.50 +ADW C6 N6 HN61 119.818 3.00 +ADW C6 N6 HN62 119.818 3.00 +ADW HN61 N6 HN62 120.363 3.00 +ADW C6 N1 C2 118.603 1.50 +ADW N1 C2 N3 129.210 1.50 +ADW N1 C2 H2 115.363 1.50 +ADW N3 C2 H2 115.427 1.50 +ADW C2 N3 C4 111.101 1.50 +ADW N9 C4 C5 105.797 1.50 +ADW N9 C4 N3 127.848 1.50 +ADW C5 C4 N3 126.355 1.50 +ADW O1A WA O2A 120.001 5.0 +ADW O1A WA O3A 90.0 5.0 +ADW O1A WA "O5'" 119.999 5.0 +ADW O2A WA O3A 90.0 5.0 +ADW O2A WA "O5'" 120.001 5.0 +ADW O3A WA "O5'" 90.0 5.0 +ADW O3B WB O1B 109.418 4.542 +ADW O3B WB O2B 109.418 4.542 +ADW O3B WB O3A 109.418 4.542 +ADW O1B WB O2B 109.418 4.542 +ADW O1B WB O3A 109.418 4.542 +ADW O2B WB O3A 109.418 4.542 loop_ _chem_comp_tor.comp_id @@ -260,33 +307,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ADW var_1 HOA2 O2A WA O1A 0.000 20.000 1 -ADW var_2 WB O3A WA O2A 0.000 20.000 1 -ADW var_3 WA O3A WB O3B 0.000 20.000 1 -ADW var_4 HOB3 O3B WB O3A 0.000 20.000 1 -ADW var_5 HOB2 O2B WB O3B 0.000 20.000 1 -ADW var_6 "C5'" "O5'" WA O1A 0.000 20.000 1 -ADW var_7 WA "O5'" "C5'" "C4'" 179.957 20.000 1 -ADW var_8 "O5'" "C5'" "C4'" "C3'" 176.919 20.000 3 -ADW var_9 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 -ADW var_10 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 -ADW var_11 "C4'" "C3'" "O3'" "HO3'" -179.994 20.000 1 -ADW var_12 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3 -ADW var_13 "C3'" "C2'" "O2'" "HO2'" -61.423 20.000 1 -ADW var_14 "C3'" "C2'" "C1'" N9 150.000 20.000 3 -ADW var_15 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1 -ADW var_16 "C2'" "C1'" N9 C4 91.588 20.000 1 -ADW CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -ADW CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -ADW CONST_3 N9 C4 C5 N7 0.000 0.000 0 -ADW CONST_4 C4 C5 C6 N1 0.000 0.000 0 -ADW CONST_5 C4 C5 N7 C8 0.000 0.000 0 -ADW CONST_6 C5 N7 C8 N9 0.000 0.000 0 -ADW CONST_7 N9 C4 N3 C2 180.000 0.000 0 -ADW CONST_8 C4 N3 C2 N1 0.000 0.000 0 -ADW CONST_9 N3 C2 N1 C6 0.000 0.000 0 -ADW CONST_10 C2 N1 C6 N6 180.000 0.000 0 -ADW CONST_11 N1 C6 N6 HN61 -0.004 0.000 0 +ADW sp3_sp3_43 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +ADW sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +ADW sp3_sp3_46 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +ADW sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +ADW sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +ADW const_13 N7 C8 N9 C4 0.000 0.0 1 +ADW const_16 H8 C8 N9 "C1'" 0.000 0.0 1 +ADW const_25 C5 C4 N9 C8 0.000 0.0 1 +ADW const_28 N3 C4 N9 "C1'" 0.000 0.0 1 +ADW const_17 N9 C8 N7 C5 0.000 0.0 1 +ADW const_19 C4 C5 N7 C8 0.000 0.0 1 +ADW const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 +ADW const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 +ADW const_21 N9 C4 C5 N7 0.000 0.0 1 +ADW const_24 N3 C4 C5 C6 0.000 0.0 1 +ADW sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 +ADW sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 +ADW const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 +ADW const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 +ADW const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 +ADW const_11 C5 C4 N3 C2 0.000 0.0 1 +ADW sp3_sp3_25 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +ADW sp3_sp3_38 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +ADW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +ADW sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -296,39 +341,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -ADW chir_01 "C4'" "C5'" "O4'" "C3'" negativ . . . . . -ADW chir_02 "C3'" "C4'" "O3'" "C2'" negativ . . . . . -ADW chir_03 "C2'" "C3'" "O2'" "C1'" negativ . . . . . -ADW chir_04 "C1'" "O4'" "C2'" N9 positiv . . . . . -ADW chir_05 WB O3A O2B O3B cross3 O1B . . . . -ADW chir_06 WA O2A "O5'" O1A cross3 O3A . . . . +ADW chir_1 "C4'" "O4'" "C3'" "C5'" negative +ADW chir_2 "C3'" "O3'" "C4'" "C2'" positive +ADW chir_3 "C2'" "O2'" "C1'" "C3'" negative +ADW chir_4 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ADW plan-1 N9 0.020 ADW plan-1 "C1'" 0.020 -ADW plan-1 C8 0.020 -ADW plan-1 C4 0.020 -ADW plan-1 N7 0.020 -ADW plan-1 H8 0.020 -ADW plan-1 C5 0.020 -ADW plan-1 C6 0.020 -ADW plan-1 N1 0.020 -ADW plan-1 C2 0.020 -ADW plan-1 N3 0.020 -ADW plan-1 N6 0.020 -ADW plan-1 H2 0.020 -ADW plan-1 HN62 0.020 -ADW plan-1 HN61 0.020 -ADW plan-2 N6 0.020 -ADW plan-2 C6 0.020 -ADW plan-2 HN61 0.020 -ADW plan-2 HN62 0.020 +ADW plan-1 C4 0.020 +ADW plan-1 C5 0.020 +ADW plan-1 C6 0.020 +ADW plan-1 C8 0.020 +ADW plan-1 H8 0.020 +ADW plan-1 N3 0.020 +ADW plan-1 N7 0.020 +ADW plan-1 N9 0.020 +ADW plan-2 C2 0.020 +ADW plan-2 C4 0.020 +ADW plan-2 C5 0.020 +ADW plan-2 C6 0.020 +ADW plan-2 H2 0.020 +ADW plan-2 N1 0.020 +ADW plan-2 N3 0.020 +ADW plan-2 N6 0.020 +ADW plan-2 N7 0.020 +ADW plan-2 N9 0.020 +ADW plan-3 C6 0.020 +ADW plan-3 HN61 0.020 +ADW plan-3 HN62 0.020 +ADW plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ADW ring-1 C4' NO +ADW ring-1 O4' NO +ADW ring-1 C3' NO +ADW ring-1 C2' NO +ADW ring-1 C1' NO +ADW ring-2 N9 YES +ADW ring-2 C8 YES +ADW ring-2 N7 YES +ADW ring-2 C5 YES +ADW ring-2 C4 YES +ADW ring-3 C5 YES +ADW ring-3 C6 YES +ADW ring-3 N1 YES +ADW ring-3 C2 YES +ADW ring-3 N3 YES +ADW ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ADW acedrg 290 "dictionary generator" +ADW acedrg_database 12 "data source" +ADW rdkit 2019.09.1 "Chemoinformatics tool" +ADW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ADW servalcat 0.4.62 'optimization tool' diff --git a/a/AF3.cif b/a/AF3.cif index b772c1df96..5d23a46c4d 100644 --- a/a/AF3.cif +++ b/a/AF3.cif @@ -7,46 +7,218 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AF3 AF3 'ALUMINUM FLUORIDE ' NON-POLYMER 4 4 . +AF3 AF3 af3 NON-POLYMER 1 1 '.' data_comp_AF3 +_chem_comp.id AF3 +_chem_comp.name "ALUMINUM FLUORIDE" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Al F3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 83.977 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code AF3 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 5UKD +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -AF3 F3 F F 0.000 0.000 0.000 0.000 -AF3 AL AL AL 0.000 -1.476 -0.001 -0.861 -AF3 F1 F F 0.000 -2.960 0.000 -0.013 -AF3 F2 F F 0.000 -1.469 0.000 -2.571 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -AF3 F3 n/a AL START -AF3 AL F3 F2 . -AF3 F1 AL . . -AF3 F2 AL . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +AF3 AL AL AL AL 0 0 N N N N N N 36.776 67.463 -13.515 AL AF3 1 +AF3 F1 F1 F F 0 1 N N N N N N 35.047 67.448 -13.645 F1 AF3 2 +AF3 F2 F2 F F 0 1 N N N N N N 37.765 66.871 -14.893 F2 AF3 3 +AF3 F3 F3 F F 0 1 N N N N N N 37.378 68.077 -12.032 F3 AF3 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AF3 F1 AL single 1.800 0.020 1.800 0.020 -AF3 F2 AL single 1.800 0.020 1.800 0.020 -AF3 AL F3 single 1.800 0.020 1.800 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +AF3 AL F1 SING N N 1 1.84 0.05 1.84 0.05 +AF3 AL F2 SING N N 2 1.84 0.05 1.84 0.05 +AF3 AL F3 SING N N 3 1.84 0.05 1.84 0.05 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +AF3 SMILES ACDLabs 10.04 F[Al](F)F +AF3 SMILES_CANONICAL CACTVS 3.341 F[Al](F)F +AF3 SMILES CACTVS 3.341 F[Al](F)F +AF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 F[Al](F)F +AF3 SMILES "OpenEye OEToolkits" 1.5.0 F[Al](F)F +AF3 InChI InChI 1.03 InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3 +AF3 InChIKey InChI 1.03 KLZUFWVZNOTSEM-UHFFFAOYSA-K + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +AF3 "SYSTEMATIC NAME" ACDLabs 10.04 "aluminum trifluoride" +AF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoroalumane + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +AF3 'Create component' 1999-07-08 RCSB +AF3 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +AF3 AL Al 4.299 0.375 1 +AF3 F1 F 5.598 1.125 2 +AF3 F2 F 3.000 1.125 3 +AF3 F3 F 4.299 -1.125 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +AF3 AL F1 SINGLE NONE 1 +AF3 AL F2 SINGLE NONE 2 +AF3 AL F3 SINGLE NONE 3 + +_pdbe_chem_comp_rdkit_properties.comp_id AF3 +_pdbe_chem_comp_rdkit_properties.exactmw 83.977 +_pdbe_chem_comp_rdkit_properties.amw 83.976 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 27.053 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.880 +_pdbe_chem_comp_rdkit_properties.CrippenMR 9.078 +_pdbe_chem_comp_rdkit_properties.chi0v 2.866 +_pdbe_chem_comp_rdkit_properties.chi1v 1.964 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.711 +_pdbe_chem_comp_rdkit_properties.chi1n 0.655 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.322 +_pdbe_chem_comp_rdkit_properties.kappa1 4.322 +_pdbe_chem_comp_rdkit_properties.kappa2 1.623 +_pdbe_chem_comp_rdkit_properties.kappa3 39.061 +_pdbe_chem_comp_rdkit_properties.Phi 1.754 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +AF3 UniChem PDBe AF3 +AF3 UniChem ChEBI 49464 +AF3 UniChem eMolecules 474702 +AF3 UniChem eMolecules 880890 +AF3 UniChem fdasrs Z77H3IKW94 +AF3 UniChem SureChEMBL SCHEMBL79382 +AF3 UniChem 'PubChem TPHARMA' 15119635 +AF3 UniChem 'PubChem TPHARMA' 15898044 +AF3 UniChem ACTor 7784-18-1 +AF3 UniChem 'EPA CompTox Dashboard' DTXSID8030712 +AF3 UniChem BRENDA 163516 +AF3 UniChem BRENDA 169879 +AF3 UniChem BRENDA 169884 +AF3 UniChem BRENDA 232926 +AF3 UniChem ChemicalBook CB21016509 +AF3 UniChem ChemicalBook CB7107294 +AF3 UniChem rxnorm 'ALUMINUM FLUORIDE' +AF3 UniChem Nikkaji J43.601A +AF3 UniChem PubChem 10129892 +AF3 UniChem PubChem 2124 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +AF3 AL -0.001 -0.001 0.089 ETKDGv3 1 +AF3 F1 -1.394 -0.892 -0.626 ETKDGv3 2 +AF3 F2 -0.206 1.703 0.634 ETKDGv3 3 +AF3 F3 1.601 -0.810 0.243 ETKDGv3 4 loop_ _chem_comp_angle.comp_id @@ -55,21 +227,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AF3 F3 AL F1 120.000 3.000 -AF3 F3 AL F2 120.000 3.000 -AF3 F1 AL F2 120.000 3.000 +AF3 F2 AL F1 120.001 5.0 +AF3 F2 AL F3 120.001 5.0 +AF3 F1 AL F3 119.999 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -AF3 chir_01 AL . . F3 cross3 F1 F2 . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AF3 servalcat 0.4.62 'optimization tool' diff --git a/a/AG1.cif b/a/AG1.cif index 455cfceb22..7258dfa501 100644 --- a/a/AG1.cif +++ b/a/AG1.cif @@ -7,74 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AG1 AG1 'RUTHENIUM PYRIDOCARBAZOLE ' NON-POLYMER 56 40 . +AG1 AG1 "RUTHENIUM PYRIDOCARBAZOLE" NON-POLYMER 55 39 . data_comp_AG1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AG1 O11 O OC -0.500 -5.560 0.372 1.841 -AG1 C7 C C 0.000 -5.995 -0.119 0.776 -AG1 O8 O OC -0.500 -7.221 -0.328 0.638 -AG1 C6 C CH1 0.000 -5.043 -0.459 -0.342 -AG1 H6 H H 0.000 -5.510 -0.218 -1.307 -AG1 C10 C CH3 0.000 -4.712 -1.952 -0.294 -AG1 H103 H H 0.000 -4.042 -2.192 -1.079 -AG1 H102 H H 0.000 -4.263 -2.186 0.637 -AG1 H101 H H 0.000 -5.602 -2.516 -0.407 -AG1 N4 N NH1 0.000 -3.811 0.319 -0.187 -AG1 H4 H H 0.000 -3.534 0.651 0.726 -AG1 C3 C C 0.000 -3.047 0.592 -1.263 -AG1 O9 O O 0.000 -3.421 0.268 -2.371 -AG1 C14 C CT 0.000 -1.727 1.299 -1.090 -AG1 C15 C CR15 0.000 -0.885 1.156 -2.338 -AG1 H151 H H 0.000 -0.526 0.231 -2.772 -AG1 C16 C CR15 0.000 -0.670 2.382 -2.800 -AG1 H16 H H 0.000 -0.093 2.614 -3.686 -AG1 C17 C CR15 0.000 -1.322 3.377 -1.945 -AG1 H171 H H 0.000 -1.298 4.446 -2.116 -AG1 C18 C CR15 0.000 -1.946 2.787 -0.932 -AG1 H18 H H 0.000 -2.504 3.277 -0.144 -AG1 RU RU RU 0.000 -0.882 0.666 0.284 -AG1 C12 C CSP 0.000 -1.781 1.149 1.992 -AG1 O13 O O 1.000 -2.234 1.393 2.854 -AG1 N19 N NR5 0.000 1.008 1.168 0.280 -AG1 C22 C CR56 0.000 1.523 -0.108 0.175 -AG1 C23 C CR56 0.000 2.025 2.068 0.323 -AG1 C24 C CR16 0.000 2.061 3.458 0.422 -AG1 H24 H H 0.000 1.134 4.015 0.481 -AG1 C25 C CR16 0.000 3.262 4.130 0.445 -AG1 H25 H H 0.000 3.271 5.210 0.521 -AG1 N21 N NR6 1.000 -0.573 -1.262 0.134 -AG1 C40 C CR66 0.000 0.779 -1.266 0.104 -AG1 C38 C CR16 0.000 -1.279 -2.331 0.069 -AG1 H38 H H 0.000 -2.360 -2.263 0.097 -AG1 C37 C CR6 0.000 -0.663 -3.588 -0.038 -AG1 F5 F F 0.000 -1.417 -4.707 -0.105 -AG1 C36 C CR16 0.000 0.704 -3.680 -0.073 -AG1 H36 H H 0.000 1.188 -4.645 -0.154 -AG1 C34 C CR66 0.000 1.466 -2.506 -0.003 -AG1 C33 C CR56 0.000 2.879 -2.494 -0.034 -AG1 C32 C CR5 0.000 3.894 -3.559 -0.138 -AG1 O1 O O 0.000 3.664 -4.749 -0.222 -AG1 N20 N NR15 0.000 5.115 -2.998 -0.124 -AG1 H20 H H 0.000 6.008 -3.527 -0.185 -AG1 C31 C CR5 0.000 5.025 -1.660 -0.021 -AG1 O41 O O 0.000 5.960 -0.887 0.016 -AG1 C30 C CR56 0.000 3.596 -1.289 0.040 -AG1 C29 C CR56 0.000 2.911 -0.067 0.148 -AG1 C28 C CR56 0.000 3.250 1.362 0.247 -AG1 C27 C CR16 0.000 4.457 2.056 0.267 -AG1 H27 H H 0.000 5.393 1.515 0.200 -AG1 C26 C CR6 0.000 4.464 3.434 0.372 -AG1 O2 O OH1 0.000 5.644 4.108 0.398 -AG1 H2 H H 0.000 5.940 4.202 1.313 +AG1 RU RU RU RU 4.00 45.383 80.352 31.476 +AG1 C26 C26 C CR6 0 42.124 82.534 36.211 +AG1 C25 C25 C CR16 0 42.353 83.246 35.023 +AG1 C24 C24 C CR16 0 43.046 82.680 33.981 +AG1 C23 C23 C CR56 0 43.519 81.384 34.129 +AG1 C28 C28 C CR56 0 43.296 80.655 35.320 +AG1 C27 C27 C CR16 0 42.589 81.248 36.365 +AG1 C22 C22 C CR56 0 44.469 79.389 33.854 +AG1 C29 C29 C CR56 0 43.920 79.366 35.119 +AG1 C40 C40 C CR66 0 45.171 78.277 33.310 +AG1 C34 C34 C CR66 0 45.321 77.108 34.073 +AG1 C33 C33 C CR56 0 44.751 77.085 35.384 +AG1 C30 C30 C CR56 0 44.062 78.204 35.891 +AG1 C31 C31 C CR5 0 43.605 77.845 37.264 +AG1 C38 C38 C CR16 0 46.338 77.348 31.544 +AG1 C37 C37 C CR6 0 46.526 76.154 32.243 +AG1 C36 C36 C CR16 0 46.023 76.032 33.496 +AG1 C32 C32 C CR5 0 44.726 76.030 36.433 +AG1 F5 F5 F F 0 47.203 75.147 31.658 +AG1 N21 N21 N NRD6 0 45.684 78.379 32.053 +AG1 N19 N19 N NRD5 -1 44.244 80.590 33.230 +AG1 N20 N20 N NR15 0 44.028 76.553 37.509 +AG1 O2 O2 O OH1 0 41.436 83.069 37.270 +AG1 O1 O1 O O 0 45.207 74.910 36.409 +AG1 O41 O41 O O 0 42.977 78.512 38.067 +AG1 C12 C12 C C -2 43.956 79.642 30.535 +AG1 O13 O13 O O 0 42.848 79.109 29.836 +AG1 C18 C18 C CR15 0 46.737 81.987 31.945 +AG1 C14 C14 C CR5 -1 45.995 82.330 30.814 +AG1 C15 C15 C CR15 0 46.296 81.405 29.804 +AG1 C16 C16 C CR15 0 47.221 80.480 30.318 +AG1 C17 C17 C CR15 0 47.495 80.846 31.648 +AG1 C3 C3 C C 0 45.080 83.479 30.659 +AG1 C10 C10 C CH3 0 42.324 83.413 28.230 +AG1 C6 C6 C CH1 0 43.126 84.150 29.303 +AG1 C7 C7 C C 0 42.171 85.058 30.103 +AG1 N4 N4 N NH1 0 43.855 83.216 30.158 +AG1 O9 O9 O O 0 45.511 84.615 30.873 +AG1 O8 O8 O OC -1 41.528 84.556 31.055 +AG1 O11 O11 O O 0 42.101 86.255 29.741 +AG1 H25 H25 H H 0 42.024 84.128 34.939 +AG1 H24 H24 H H 0 43.198 83.160 33.186 +AG1 H27 H27 H H 0 42.435 80.779 37.158 +AG1 H38 H38 H H 0 46.690 77.427 30.672 +AG1 H36 H36 H H 0 46.139 75.244 33.975 +AG1 H20 H20 H H 0 43.878 76.110 38.256 +AG1 H2 H2 H H 0 41.183 83.871 37.091 +AG1 H18 H18 H H 0 46.726 82.451 32.766 +AG1 H151 H151 H H 0 45.934 81.409 28.934 +AG1 H16 H16 H H 0 47.586 79.746 29.857 +AG1 H171 H171 H H 0 48.075 80.397 32.237 +AG1 H101 H101 H H 0 41.895 84.058 27.643 +AG1 H102 H102 H H 0 41.645 82.861 28.653 +AG1 H103 H103 H H 0 42.920 82.849 27.709 +AG1 H6 H6 H H 0 43.790 84.748 28.837 +AG1 H4 H4 H H 0 43.533 82.413 30.270 loop_ _chem_comp_tree.comp_id @@ -82,141 +84,206 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AG1 O11 n/a C7 START -AG1 C7 O11 C6 . -AG1 O8 C7 . . -AG1 C6 C7 N4 . -AG1 H6 C6 . . -AG1 C10 C6 H101 . -AG1 H103 C10 . . -AG1 H102 C10 . . -AG1 H101 C10 . . -AG1 N4 C6 C3 . -AG1 H4 N4 . . -AG1 C3 N4 C14 . -AG1 O9 C3 . . -AG1 C14 C3 RU . -AG1 C15 C14 C16 . -AG1 H151 C15 . . -AG1 C16 C15 C17 . -AG1 H16 C16 . . -AG1 C17 C16 C18 . -AG1 H171 C17 . . -AG1 C18 C17 H18 . -AG1 H18 C18 . . -AG1 RU C14 N21 . -AG1 C12 RU O13 . -AG1 O13 C12 . . -AG1 N19 RU C23 . -AG1 C22 N19 . . -AG1 C23 N19 C24 . -AG1 C24 C23 C25 . -AG1 H24 C24 . . -AG1 C25 C24 H25 . -AG1 H25 C25 . . -AG1 N21 RU C38 . -AG1 C40 N21 . . -AG1 C38 N21 C37 . -AG1 H38 C38 . . -AG1 C37 C38 C36 . -AG1 F5 C37 . . -AG1 C36 C37 C34 . -AG1 H36 C36 . . -AG1 C34 C36 C33 . -AG1 C33 C34 C32 . -AG1 C32 C33 N20 . -AG1 O1 C32 . . -AG1 N20 C32 C31 . -AG1 H20 N20 . . -AG1 C31 N20 C30 . -AG1 O41 C31 . . -AG1 C30 C31 C29 . -AG1 C29 C30 C28 . -AG1 C28 C29 C27 . -AG1 C27 C28 C26 . -AG1 H27 C27 . . -AG1 C26 C27 O2 . -AG1 O2 C26 H2 . -AG1 H2 O2 . END -AG1 C26 C25 . ADD -AG1 C23 C28 . ADD -AG1 C22 C29 . ADD -AG1 C22 C40 . ADD -AG1 C40 C34 . ADD -AG1 C33 C30 . ADD -AG1 C18 C14 . ADD +AG1 O11 n/a C7 START +AG1 C7 O11 C6 . +AG1 O8 C7 . . +AG1 C6 C7 N4 . +AG1 H6 C6 . . +AG1 C10 C6 H101 . +AG1 H103 C10 . . +AG1 H102 C10 . . +AG1 H101 C10 . . +AG1 N4 C6 C3 . +AG1 H4 N4 . . +AG1 C3 N4 C14 . +AG1 O9 C3 . . +AG1 C14 C3 RU . +AG1 C15 C14 C16 . +AG1 H151 C15 . . +AG1 C16 C15 C17 . +AG1 H16 C16 . . +AG1 C17 C16 C18 . +AG1 H171 C17 . . +AG1 C18 C17 H18 . +AG1 H18 C18 . . +AG1 RU C14 N21 . +AG1 C12 RU O13 . +AG1 O13 C12 . . +AG1 N19 RU C23 . +AG1 C22 N19 . . +AG1 C23 N19 C24 . +AG1 C24 C23 C25 . +AG1 H24 C24 . . +AG1 C25 C24 H25 . +AG1 H25 C25 . . +AG1 N21 RU C38 . +AG1 C40 N21 . . +AG1 C38 N21 C37 . +AG1 H38 C38 . . +AG1 C37 C38 C36 . +AG1 F5 C37 . . +AG1 C36 C37 C34 . +AG1 H36 C36 . . +AG1 C34 C36 C33 . +AG1 C33 C34 C32 . +AG1 C32 C33 N20 . +AG1 O1 C32 . . +AG1 N20 C32 C31 . +AG1 H20 N20 . . +AG1 C31 N20 C30 . +AG1 O41 C31 . . +AG1 C30 C31 C29 . +AG1 C29 C30 C28 . +AG1 C28 C29 C27 . +AG1 C27 C28 C26 . +AG1 H27 C27 . . +AG1 C26 C27 O2 . +AG1 O2 C26 H2 . +AG1 H2 O2 . END +AG1 C26 C25 . ADD +AG1 C23 C28 . ADD +AG1 C22 C29 . ADD +AG1 C22 C40 . ADD +AG1 C40 C34 . ADD +AG1 C33 C30 . ADD +AG1 C18 C14 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AG1 C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +AG1 C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +AG1 C24 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +AG1 C23 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +AG1 C28 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +AG1 C27 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +AG1 C22 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +AG1 C29 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +AG1 C40 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +AG1 C34 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +AG1 C33 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +AG1 C30 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +AG1 C31 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +AG1 C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +AG1 C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +AG1 C36 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +AG1 C32 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +AG1 F5 F(C[6a]C[6a]2) +AG1 N21 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +AG1 N19 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +AG1 N20 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +AG1 O2 O(C[6a]C[6a]2)(H) +AG1 O1 O(C[5]C[5,6a]N[5]) +AG1 O41 O(C[5]C[5,6a]N[5]) +AG1 C12 C(O) +AG1 O13 O(C) +AG1 C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +AG1 C14 C[5a](C[5a]C[5a]H)2(CNO){2|H<1>} +AG1 C15 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +AG1 C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +AG1 C17 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +AG1 C3 C(C[5a]C[5a]2)(NCH)(O) +AG1 C10 C(CCHN)(H)3 +AG1 C6 C(CH3)(COO)(NCH)(H) +AG1 C7 C(CCHN)(O)2 +AG1 N4 N(CC[5a]O)(CCCH)(H) +AG1 O9 O(CC[5a]N) +AG1 O8 O(CCO) +AG1 O11 O(CCO) +AG1 H25 H(C[6a]C[6a]2) +AG1 H24 H(C[6a]C[5a,6a]C[6a]) +AG1 H27 H(C[6a]C[5a,6a]C[6a]) +AG1 H38 H(C[6a]C[6a]N[6a]) +AG1 H36 H(C[6a]C[6a,6a]C[6a]) +AG1 H20 H(N[5]C[5]2) +AG1 H2 H(OC[6a]) +AG1 H18 H(C[5a]C[5a]2) +AG1 H151 H(C[5a]C[5a]2) +AG1 H16 H(C[5a]C[5a]2) +AG1 H171 H(C[5a]C[5a]2) +AG1 H101 H(CCHH) +AG1 H102 H(CCHH) +AG1 H103 H(CCHH) +AG1 H6 H(CCCN) +AG1 H4 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AG1 O41 C31 double 1.285 0.020 1.285 0.020 -AG1 C30 C31 single 1.490 0.020 1.490 0.020 -AG1 C31 N20 single 1.340 0.020 1.340 0.020 -AG1 C29 C30 single 1.490 0.020 1.490 0.020 -AG1 C33 C30 double 1.490 0.020 1.490 0.020 -AG1 C28 C29 single 1.490 0.020 1.490 0.020 -AG1 C22 C29 double 1.490 0.020 1.490 0.020 -AG1 C23 C28 single 1.490 0.020 1.490 0.020 -AG1 C27 C28 double 1.390 0.020 1.390 0.020 -AG1 C24 C23 double 1.390 0.020 1.390 0.020 -AG1 C23 N19 single 1.337 0.020 1.337 0.020 -AG1 C26 C27 single 1.390 0.020 1.390 0.020 -AG1 C26 C25 double 1.390 0.020 1.390 0.020 -AG1 O2 C26 single 1.362 0.020 1.362 0.020 -AG1 C25 C24 single 1.390 0.020 1.390 0.020 -AG1 C32 C33 single 1.490 0.020 1.490 0.020 -AG1 C33 C34 single 1.390 0.020 1.390 0.020 -AG1 N20 C32 single 1.340 0.020 1.340 0.020 -AG1 O1 C32 double 1.285 0.020 1.285 0.020 -AG1 C40 C34 double 1.490 0.020 1.490 0.020 -AG1 C34 C36 single 1.390 0.020 1.390 0.020 -AG1 C22 C40 single 1.390 0.020 1.390 0.020 -AG1 C40 N21 single 1.410 0.020 1.410 0.020 -AG1 C22 N19 single 1.337 0.020 1.337 0.020 -AG1 N19 RU single 1.956 0.020 1.956 0.020 -AG1 C38 N21 double 1.337 0.020 1.337 0.020 -AG1 N21 RU single 1.958 0.020 1.958 0.020 -AG1 C37 C38 single 1.390 0.020 1.390 0.020 -AG1 C36 C37 double 1.390 0.020 1.390 0.020 -AG1 F5 C37 single 1.345 0.020 1.345 0.020 -AG1 C12 RU single 1.990 0.020 1.990 0.020 -AG1 RU C14 single 1.733 0.020 1.733 0.020 -AG1 C16 C15 double 1.380 0.020 1.380 0.020 -AG1 C15 C14 single 1.507 0.020 1.507 0.020 -AG1 C17 C16 single 1.380 0.020 1.380 0.020 -AG1 C18 C17 double 1.380 0.020 1.380 0.020 -AG1 C18 C14 single 1.507 0.020 1.507 0.020 -AG1 O13 C12 triple 1.130 0.020 1.130 0.020 -AG1 C14 C3 single 1.507 0.020 1.507 0.020 -AG1 O9 C3 double 1.220 0.020 1.220 0.020 -AG1 C3 N4 single 1.330 0.020 1.330 0.020 -AG1 N4 C6 single 1.450 0.020 1.450 0.020 -AG1 C10 C6 single 1.524 0.020 1.524 0.020 -AG1 C6 C7 single 1.500 0.020 1.500 0.020 -AG1 O8 C7 deloc 1.250 0.020 1.250 0.020 -AG1 C7 O11 deloc 1.250 0.020 1.250 0.020 -AG1 H20 N20 single 1.016 0.010 0.899 0.007 -AG1 H27 C27 single 1.082 0.013 0.975 0.010 -AG1 H24 C24 single 1.082 0.013 0.975 0.010 -AG1 H25 C25 single 1.082 0.013 0.975 0.010 -AG1 H2 O2 single 0.970 0.012 0.839 0.014 -AG1 H36 C36 single 1.082 0.013 0.975 0.010 -AG1 H38 C38 single 1.082 0.013 0.975 0.010 -AG1 H151 C15 single 1.082 0.013 0.975 0.010 -AG1 H16 C16 single 1.082 0.013 0.975 0.010 -AG1 H171 C17 single 1.082 0.013 0.975 0.010 -AG1 H18 C18 single 1.082 0.013 0.975 0.010 -AG1 H4 N4 single 1.016 0.010 0.899 0.007 -AG1 H6 C6 single 1.089 0.010 0.989 0.005 -AG1 H101 C10 single 1.089 0.010 0.989 0.005 -AG1 H102 C10 single 1.089 0.010 0.989 0.005 -AG1 H103 C10 single 1.089 0.010 0.989 0.005 +AG1 N19 RU SING n 2.1 0.08 2.1 0.08 +AG1 N21 RU SING n 2.09 0.09 2.09 0.09 +AG1 RU C12 SING n 1.85 0.02 1.85 0.02 +AG1 RU C14 SING n 2.18 0.03 2.18 0.03 +AG1 RU C15 SING n 2.18 0.02 2.18 0.02 +AG1 RU C16 SING n 2.19 0.04 2.19 0.04 +AG1 RU C17 SING n 2.18 0.03 2.18 0.03 +AG1 RU C18 SING n 2.17 0.02 2.17 0.02 +AG1 C31 O41 DOUBLE n 1.220 0.0100 1.220 0.0100 +AG1 C30 C31 SINGLE n 1.483 0.0172 1.483 0.0172 +AG1 C31 N20 SINGLE n 1.382 0.0147 1.382 0.0147 +AG1 C29 C30 DOUBLE y 1.398 0.0100 1.398 0.0100 +AG1 C33 C30 SINGLE y 1.401 0.0200 1.401 0.0200 +AG1 C28 C29 SINGLE y 1.443 0.0100 1.443 0.0100 +AG1 C22 C29 SINGLE y 1.376 0.0100 1.376 0.0100 +AG1 C23 C28 DOUBLE y 1.416 0.0120 1.416 0.0120 +AG1 C28 C27 SINGLE y 1.389 0.0200 1.389 0.0200 +AG1 C24 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +AG1 C23 N19 SINGLE y 1.409 0.0187 1.409 0.0187 +AG1 C26 C27 DOUBLE y 1.376 0.0157 1.376 0.0157 +AG1 C26 C25 SINGLE y 1.401 0.0100 1.401 0.0100 +AG1 C26 O2 SINGLE n 1.369 0.0100 1.369 0.0100 +AG1 C25 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 +AG1 C33 C32 SINGLE n 1.486 0.0129 1.486 0.0129 +AG1 C34 C33 DOUBLE y 1.426 0.0181 1.426 0.0181 +AG1 C32 N20 SINGLE n 1.386 0.0106 1.386 0.0106 +AG1 C32 O1 DOUBLE n 1.219 0.0100 1.219 0.0100 +AG1 C40 C34 SINGLE y 1.406 0.0111 1.406 0.0111 +AG1 C34 C36 SINGLE y 1.410 0.0100 1.410 0.0100 +AG1 C22 C40 DOUBLE y 1.426 0.0134 1.426 0.0134 +AG1 C40 N21 SINGLE y 1.360 0.0100 1.360 0.0100 +AG1 C22 N19 SINGLE y 1.371 0.0100 1.371 0.0100 +AG1 C38 N21 DOUBLE y 1.320 0.0108 1.320 0.0108 +AG1 C38 C37 SINGLE y 1.397 0.0135 1.397 0.0135 +AG1 C37 C36 DOUBLE y 1.357 0.0100 1.357 0.0100 +AG1 C37 F5 SINGLE n 1.347 0.0112 1.347 0.0112 +AG1 C15 C16 DOUBLE y 1.404 0.0200 1.404 0.0200 +AG1 C14 C15 SINGLE y 1.391 0.0160 1.391 0.0160 +AG1 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +AG1 C18 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +AG1 C18 C14 SINGLE y 1.391 0.0160 1.391 0.0160 +AG1 C12 O13 DOUBLE n 1.414 0.0200 1.414 0.0200 +AG1 C14 C3 SINGLE n 1.474 0.0126 1.474 0.0126 +AG1 C3 O9 DOUBLE n 1.232 0.0107 1.232 0.0107 +AG1 C3 N4 SINGLE n 1.344 0.0109 1.344 0.0109 +AG1 C6 N4 SINGLE n 1.452 0.0126 1.452 0.0126 +AG1 C10 C6 SINGLE n 1.523 0.0142 1.523 0.0142 +AG1 C6 C7 SINGLE n 1.539 0.0100 1.539 0.0100 +AG1 C7 O8 SINGLE n 1.252 0.0173 1.252 0.0173 +AG1 C7 O11 DOUBLE n 1.252 0.0173 1.252 0.0173 +AG1 C25 H25 SINGLE n 1.085 0.0150 0.945 0.0140 +AG1 C24 H24 SINGLE n 1.085 0.0150 0.941 0.0169 +AG1 C27 H27 SINGLE n 1.085 0.0150 0.939 0.0173 +AG1 C38 H38 SINGLE n 1.085 0.0150 0.943 0.0200 +AG1 C36 H36 SINGLE n 1.085 0.0150 0.930 0.0100 +AG1 N20 H20 SINGLE n 1.013 0.0120 0.881 0.0200 +AG1 O2 H2 SINGLE n 0.966 0.0059 0.858 0.0200 +AG1 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0157 +AG1 C15 H151 SINGLE n 1.085 0.0150 0.943 0.0157 +AG1 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +AG1 C17 H171 SINGLE n 1.085 0.0150 0.941 0.0156 +AG1 C10 H101 SINGLE n 1.092 0.0100 0.972 0.0164 +AG1 C10 H102 SINGLE n 1.092 0.0100 0.972 0.0164 +AG1 C10 H103 SINGLE n 1.092 0.0100 0.972 0.0164 +AG1 C6 H6 SINGLE n 1.092 0.0100 1.007 0.0200 +AG1 N4 H4 SINGLE n 1.013 0.0120 0.872 0.0100 loop_ _chem_comp_angle.comp_id @@ -225,113 +292,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AG1 O11 C7 O8 123.000 3.000 -AG1 O11 C7 C6 118.500 3.000 -AG1 O8 C7 C6 118.500 3.000 -AG1 C7 C6 H6 108.810 3.000 -AG1 C7 C6 C10 109.470 3.000 -AG1 C7 C6 N4 111.600 3.000 -AG1 H6 C6 C10 108.340 3.000 -AG1 H6 C6 N4 108.550 3.000 -AG1 C10 C6 N4 110.000 3.000 -AG1 C6 C10 H103 109.470 3.000 -AG1 C6 C10 H102 109.470 3.000 -AG1 C6 C10 H101 109.470 3.000 -AG1 H103 C10 H102 109.470 3.000 -AG1 H103 C10 H101 109.470 3.000 -AG1 H102 C10 H101 109.470 3.000 -AG1 C6 N4 H4 118.500 3.000 -AG1 C6 N4 C3 121.500 3.000 -AG1 H4 N4 C3 120.000 3.000 -AG1 N4 C3 O9 123.000 3.000 -AG1 N4 C3 C14 116.500 3.000 -AG1 O9 C3 C14 120.500 3.000 -AG1 C3 C14 C15 109.500 3.000 -AG1 C3 C14 RU 109.500 3.000 -AG1 C3 C14 C18 109.500 3.000 -AG1 C15 C14 RU 109.500 3.000 -AG1 C15 C14 C18 109.500 3.000 -AG1 RU C14 C18 109.500 3.000 -AG1 C14 C15 H151 108.000 3.000 -AG1 C14 C15 C16 108.000 3.000 -AG1 H151 C15 C16 126.000 3.000 -AG1 C15 C16 H16 126.000 3.000 -AG1 C15 C16 C17 108.000 3.000 -AG1 H16 C16 C17 126.000 3.000 -AG1 C16 C17 H171 126.000 3.000 -AG1 C16 C17 C18 108.000 3.000 -AG1 H171 C17 C18 126.000 3.000 -AG1 C17 C18 H18 126.000 3.000 -AG1 C17 C18 C14 108.000 3.000 -AG1 H18 C18 C14 108.000 3.000 -AG1 C14 RU N19 112.081 3.000 -AG1 C14 RU C12 111.819 3.000 -AG1 C14 RU N21 112.077 3.000 -AG1 N19 RU C12 112.094 3.000 -AG1 N19 RU N21 95.743 3.000 -AG1 C12 RU N21 112.088 3.000 -AG1 RU N19 C22 108.000 3.000 -AG1 RU N19 C23 108.000 3.000 -AG1 C22 N19 C23 108.000 3.000 -AG1 N19 C22 C29 108.000 3.000 -AG1 N19 C22 C40 120.000 3.000 -AG1 C29 C22 C40 120.000 3.000 -AG1 N19 C23 C24 132.000 3.000 -AG1 N19 C23 C28 108.000 3.000 -AG1 C24 C23 C28 120.000 3.000 -AG1 C23 C24 H24 120.000 3.000 -AG1 C23 C24 C25 120.000 3.000 -AG1 H24 C24 C25 120.000 3.000 -AG1 C24 C25 H25 120.000 3.000 -AG1 C24 C25 C26 120.000 3.000 -AG1 H25 C25 C26 120.000 3.000 -AG1 RU C12 O13 180.000 3.000 -AG1 RU N21 C40 120.000 3.000 -AG1 RU N21 C38 120.000 3.000 -AG1 C40 N21 C38 120.000 3.000 -AG1 N21 C40 C22 120.000 3.000 -AG1 N21 C40 C34 120.000 3.000 -AG1 C22 C40 C34 120.000 3.000 -AG1 N21 C38 H38 120.000 3.000 -AG1 N21 C38 C37 120.000 3.000 -AG1 H38 C38 C37 120.000 3.000 -AG1 C38 C37 F5 120.000 3.000 -AG1 C38 C37 C36 120.000 3.000 -AG1 F5 C37 C36 120.000 3.000 -AG1 C37 C36 H36 120.000 3.000 -AG1 C37 C36 C34 120.000 3.000 -AG1 H36 C36 C34 120.000 3.000 -AG1 C36 C34 C33 120.000 3.000 -AG1 C36 C34 C40 120.000 3.000 -AG1 C33 C34 C40 120.000 3.000 -AG1 C34 C33 C32 120.000 3.000 -AG1 C34 C33 C30 120.000 3.000 -AG1 C32 C33 C30 108.000 3.000 -AG1 C33 C32 O1 108.000 3.000 -AG1 C33 C32 N20 108.000 3.000 -AG1 O1 C32 N20 108.000 3.000 -AG1 C32 N20 H20 126.000 3.000 -AG1 C32 N20 C31 108.000 3.000 -AG1 H20 N20 C31 126.000 3.000 -AG1 N20 C31 O41 108.000 3.000 -AG1 N20 C31 C30 108.000 3.000 -AG1 O41 C31 C30 108.000 3.000 -AG1 C31 C30 C29 108.000 3.000 -AG1 C31 C30 C33 108.000 3.000 -AG1 C29 C30 C33 120.000 3.000 -AG1 C30 C29 C28 120.000 3.000 -AG1 C30 C29 C22 120.000 3.000 -AG1 C28 C29 C22 120.000 3.000 -AG1 C29 C28 C27 120.000 3.000 -AG1 C29 C28 C23 120.000 3.000 -AG1 C27 C28 C23 120.000 3.000 -AG1 C28 C27 H27 120.000 3.000 -AG1 C28 C27 C26 120.000 3.000 -AG1 H27 C27 C26 120.000 3.000 -AG1 C27 C26 O2 120.000 3.000 -AG1 C27 C26 C25 120.000 3.000 -AG1 O2 C26 C25 120.000 3.000 -AG1 C26 O2 H2 109.470 3.000 +AG1 RU C12 O13 180.00 5.0 +AG1 C27 C26 C25 122.037 3.00 +AG1 C27 C26 O2 119.143 3.00 +AG1 C25 C26 O2 118.820 3.00 +AG1 C26 C25 C24 121.096 1.50 +AG1 C26 C25 H25 119.339 1.50 +AG1 C24 C25 H25 119.565 1.50 +AG1 C23 C24 C25 118.215 1.50 +AG1 C23 C24 H24 120.888 1.50 +AG1 C25 C24 H24 120.897 1.50 +AG1 C28 C23 C24 120.476 1.50 +AG1 C28 C23 N19 109.982 3.00 +AG1 C24 C23 N19 129.542 1.53 +AG1 C29 C28 C23 107.621 3.00 +AG1 C29 C28 C27 132.804 1.94 +AG1 C23 C28 C27 119.574 1.50 +AG1 C28 C27 C26 118.602 1.50 +AG1 C28 C27 H27 120.366 1.50 +AG1 C26 C27 H27 121.031 1.50 +AG1 C29 C22 C40 121.638 1.50 +AG1 C29 C22 N19 108.793 2.03 +AG1 C40 C22 N19 129.570 3.00 +AG1 C30 C29 C28 132.204 3.00 +AG1 C30 C29 C22 120.121 3.00 +AG1 C28 C29 C22 107.675 3.00 +AG1 C34 C40 C22 119.410 1.96 +AG1 C34 C40 N21 121.287 1.50 +AG1 C22 C40 N21 119.303 1.59 +AG1 C33 C34 C40 117.689 1.50 +AG1 C33 C34 C36 123.076 1.50 +AG1 C40 C34 C36 119.235 2.14 +AG1 C30 C33 C32 107.887 2.09 +AG1 C30 C33 C34 120.697 3.00 +AG1 C32 C33 C34 131.416 1.50 +AG1 C31 C30 C29 131.668 1.50 +AG1 C31 C30 C33 107.887 2.09 +AG1 C29 C30 C33 120.445 1.92 +AG1 O41 C31 C30 128.332 1.50 +AG1 O41 C31 N20 125.320 2.97 +AG1 C30 C31 N20 106.348 1.50 +AG1 N21 C38 C37 122.067 1.50 +AG1 N21 C38 H38 118.703 1.50 +AG1 C37 C38 H38 119.230 1.50 +AG1 C38 C37 C36 119.563 1.50 +AG1 C38 C37 F5 119.174 1.50 +AG1 C36 C37 F5 121.263 1.50 +AG1 C34 C36 C37 120.420 1.50 +AG1 C34 C36 H36 119.400 1.50 +AG1 C37 C36 H36 120.180 1.50 +AG1 C33 C32 N20 106.743 1.50 +AG1 C33 C32 O1 128.654 1.50 +AG1 N20 C32 O1 124.604 1.50 +AG1 C40 N21 C38 117.428 1.50 +AG1 C23 N19 C22 105.929 1.50 +AG1 C31 N20 C32 111.136 1.50 +AG1 C31 N20 H20 124.685 1.50 +AG1 C32 N20 H20 124.179 3.00 +AG1 C26 O2 H2 109.369 1.50 +AG1 C17 C18 C14 108.153 1.50 +AG1 C17 C18 H18 126.343 2.30 +AG1 C14 C18 H18 125.505 3.00 +AG1 C15 C14 C18 107.682 2.33 +AG1 C15 C14 C3 126.159 3.00 +AG1 C18 C14 C3 126.159 3.00 +AG1 C16 C15 C14 108.153 1.50 +AG1 C16 C15 H151 126.343 2.30 +AG1 C14 C15 H151 125.505 3.00 +AG1 C15 C16 C17 108.006 1.50 +AG1 C15 C16 H16 125.997 2.30 +AG1 C17 C16 H16 125.997 2.30 +AG1 C16 C17 C18 108.006 1.50 +AG1 C16 C17 H171 125.997 2.30 +AG1 C18 C17 H171 125.997 2.30 +AG1 C14 C3 O9 121.129 3.00 +AG1 C14 C3 N4 116.429 1.53 +AG1 O9 C3 N4 122.442 1.90 +AG1 C6 C10 H101 109.599 1.50 +AG1 C6 C10 H102 109.599 1.50 +AG1 C6 C10 H103 109.599 1.50 +AG1 H101 C10 H102 109.365 1.60 +AG1 H101 C10 H103 109.365 1.60 +AG1 H102 C10 H103 109.365 1.60 +AG1 N4 C6 C10 110.699 1.97 +AG1 N4 C6 C7 110.189 3.00 +AG1 N4 C6 H6 107.868 3.00 +AG1 C10 C6 C7 108.743 1.73 +AG1 C10 C6 H6 108.672 2.36 +AG1 C7 C6 H6 107.353 1.50 +AG1 C6 C7 O8 117.360 3.00 +AG1 C6 C7 O11 117.360 3.00 +AG1 O8 C7 O11 125.281 1.50 +AG1 C3 N4 C6 120.884 2.17 +AG1 C3 N4 H4 118.765 1.96 +AG1 C6 N4 H4 120.351 3.00 +AG1 C16 RU C15 37.882 0.781 +AG1 C16 RU N21 100.353 6.194 +AG1 C16 RU N19 148.86 12.252 +AG1 C16 RU C12 119.188 13.509 +AG1 C16 RU C17 37.472 1.157 +AG1 C16 RU C18 62.688 1.614 +AG1 C16 RU C14 63.488 1.224 +AG1 C15 RU N21 130.239 13.931 +AG1 C15 RU N19 143.951 9.529 +AG1 C15 RU C12 96.346 6.594 +AG1 C15 RU C17 62.736 1.353 +AG1 C15 RU C18 62.932 1.22 +AG1 C15 RU C14 38.085 0.631 +AG1 N21 RU N19 83.056 7.417 +AG1 N21 RU C12 91.078 5.399 +AG1 N21 RU C17 100.063 8.087 +AG1 N21 RU C18 128.546 13.692 +AG1 N21 RU C14 153.708 5.593 +AG1 N19 RU C12 90.457 5.702 +AG1 N19 RU C17 113.96 10.48 +AG1 N19 RU C18 95.413 3.182 +AG1 N19 RU C14 109.654 11.279 +AG1 C12 RU C17 150.372 6.253 +AG1 C12 RU C18 139.927 14.016 +AG1 C12 RU C14 106.125 8.753 +AG1 C17 RU C18 37.052 1.257 +AG1 C17 RU C14 62.801 1.595 +AG1 C18 RU C14 37.735 0.942 loop_ _chem_comp_tor.comp_id @@ -343,45 +425,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AG1 var_1 O11 C7 C6 N4 -21.909 20.000 3 -AG1 var_2 C7 C6 C10 H101 60.084 20.000 3 -AG1 var_3 C7 C6 N4 C3 -154.679 20.000 3 -AG1 CONST_1 C6 N4 C3 C14 180.000 0.000 0 -AG1 var_4 N4 C3 C14 RU 41.975 20.000 1 -AG1 CONST_2 C3 C14 C15 C16 0.000 0.000 0 -AG1 CONST_3 C14 C15 C16 C17 -0.254 0.000 0 -AG1 CONST_4 C15 C16 C17 C18 0.411 0.000 0 -AG1 CONST_5 C16 C17 C18 C14 -0.360 0.000 0 -AG1 CONST_6 C17 C18 C14 C3 0.000 0.000 0 -AG1 var_5 C3 C14 RU N21 57.839 20.000 1 -AG1 var_6 C14 RU N19 C23 63.202 20.000 1 -AG1 CONST_7 RU N19 C22 C29 180.000 0.000 0 -AG1 CONST_8 N19 C22 C29 C30 180.000 0.000 0 -AG1 CONST_9 N19 C22 C40 N21 -0.130 0.000 0 -AG1 CONST_10 RU N19 C23 C24 0.000 0.000 0 -AG1 CONST_11 N19 C23 C28 C29 0.000 0.000 0 -AG1 CONST_12 N19 C23 C24 C25 180.000 0.000 0 -AG1 CONST_13 C23 C24 C25 C26 0.000 0.000 0 -AG1 var_7 C14 RU C12 O13 -123.317 20.000 1 -AG1 var_8 C14 RU N21 C38 -63.287 20.000 1 -AG1 CONST_14 RU N21 C40 C22 0.000 0.000 0 -AG1 CONST_15 N21 C40 C34 C36 -0.013 0.000 0 -AG1 CONST_16 RU N21 C38 C37 180.000 0.000 0 -AG1 CONST_17 N21 C38 C37 C36 0.000 0.000 0 -AG1 CONST_18 C38 C37 C36 C34 0.000 0.000 0 -AG1 CONST_19 C37 C36 C34 C33 180.000 0.000 0 -AG1 CONST_20 C36 C34 C33 C32 0.106 0.000 0 -AG1 CONST_21 C34 C33 C30 C31 180.000 0.000 0 -AG1 CONST_22 C34 C33 C32 N20 180.000 0.000 0 -AG1 CONST_23 C33 C32 N20 C31 0.000 0.000 0 -AG1 CONST_24 C32 N20 C31 C30 0.000 0.000 0 -AG1 CONST_25 N20 C31 C30 C29 180.000 0.000 0 -AG1 CONST_26 C31 C30 C29 C28 0.000 0.000 0 -AG1 CONST_27 C30 C29 C28 C27 0.000 0.000 0 -AG1 CONST_28 C29 C28 C27 C26 180.000 0.000 0 -AG1 CONST_29 C28 C27 C26 O2 180.000 0.000 0 -AG1 CONST_30 C27 C26 C25 C24 0.000 0.000 0 -AG1 var_9 C27 C26 O2 H2 -90.316 20.000 1 +AG1 const_91 C24 C25 C26 C27 0.000 0.0 1 +AG1 const_94 H25 C25 C26 O2 0.000 0.0 1 +AG1 sp2_sp2_95 C27 C26 O2 H2 180.000 5.0 2 +AG1 const_47 C25 C26 C27 C28 0.000 0.0 1 +AG1 const_50 O2 C26 C27 H27 0.000 0.0 1 +AG1 const_35 C31 C30 C33 C32 0.000 0.0 1 +AG1 const_38 C29 C30 C33 C34 0.000 0.0 1 +AG1 sp2_sp2_97 N20 C32 C33 C30 0.000 5.0 1 +AG1 sp2_sp2_100 O1 C32 C33 C34 0.000 5.0 1 +AG1 sp2_sp2_63 C33 C30 C31 N20 0.000 5.0 1 +AG1 sp2_sp2_66 C29 C30 C31 O41 0.000 5.0 1 +AG1 sp2_sp2_67 C30 C31 N20 C32 0.000 5.0 1 +AG1 sp2_sp2_70 O41 C31 N20 H20 0.000 5.0 1 +AG1 const_83 C36 C37 C38 N21 0.000 0.0 1 +AG1 const_86 F5 C37 C38 H38 0.000 0.0 1 +AG1 const_87 C37 C38 N21 C40 0.000 0.0 1 +AG1 const_79 C34 C36 C37 C38 0.000 0.0 1 +AG1 const_82 H36 C36 C37 F5 0.000 0.0 1 +AG1 sp2_sp2_71 C33 C32 N20 C31 0.000 5.0 1 +AG1 sp2_sp2_74 O1 C32 N20 H20 0.000 5.0 1 +AG1 const_59 C23 C24 C25 C26 0.000 0.0 1 +AG1 const_62 H24 C24 C25 H25 0.000 0.0 1 +AG1 const_107 C15 C14 C18 C17 0.000 0.0 1 +AG1 const_110 C3 C14 C18 H18 0.000 0.0 1 +AG1 const_sp2_sp2_1 C16 C17 C18 C14 0.000 0.0 1 +AG1 const_sp2_sp2_4 H171 C17 C18 H18 0.000 0.0 1 +AG1 const_13 C18 C14 C15 C16 0.000 0.0 1 +AG1 const_16 C3 C14 C15 H151 0.000 0.0 1 +AG1 sp2_sp2_111 C15 C14 C3 N4 180.000 5.0 2 +AG1 sp2_sp2_114 C18 C14 C3 O9 180.000 5.0 2 +AG1 const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 +AG1 const_12 H151 C15 C16 H16 0.000 0.0 1 +AG1 const_sp2_sp2_5 C15 C16 C17 C18 0.000 0.0 1 +AG1 const_sp2_sp2_8 H16 C16 C17 H171 0.000 0.0 1 +AG1 const_55 C28 C23 C24 C25 0.000 0.0 1 +AG1 const_58 N19 C23 C24 H24 0.000 0.0 1 +AG1 sp2_sp2_115 C14 C3 N4 C6 180.000 5.0 2 +AG1 sp2_sp2_118 O9 C3 N4 H4 180.000 5.0 2 +AG1 sp3_sp3_1 H101 C10 C6 N4 180.000 10.0 3 +AG1 sp2_sp3_7 O8 C7 C6 N4 0.000 20.0 6 +AG1 sp2_sp3_1 C3 N4 C6 C10 0.000 20.0 6 +AG1 const_89 C28 C23 N19 C22 0.000 0.0 1 +AG1 const_17 C24 C23 C28 C27 0.000 0.0 1 +AG1 const_20 N19 C23 C28 C29 0.000 0.0 1 +AG1 const_51 C26 C27 C28 C23 0.000 0.0 1 +AG1 const_54 H27 C27 C28 C29 0.000 0.0 1 +AG1 const_21 C23 C28 C29 C22 0.000 0.0 1 +AG1 const_24 C27 C28 C29 C30 0.000 0.0 1 +AG1 const_29 C29 C22 N19 C23 0.000 0.0 1 +AG1 const_25 C40 C22 C29 C30 0.000 0.0 1 +AG1 const_28 N19 C22 C29 C28 0.000 0.0 1 +AG1 const_101 C29 C22 C40 C34 0.000 0.0 1 +AG1 const_104 N19 C22 C40 N21 0.000 0.0 1 +AG1 const_31 C22 C29 C30 C33 0.000 0.0 1 +AG1 const_34 C28 C29 C30 C31 0.000 0.0 1 +AG1 const_105 C34 C40 N21 C38 0.000 0.0 1 +AG1 const_43 C33 C34 C40 C22 0.000 0.0 1 +AG1 const_46 C36 C34 C40 N21 0.000 0.0 1 +AG1 const_39 C30 C33 C34 C40 0.000 0.0 1 +AG1 const_42 C32 C33 C34 C36 0.000 0.0 1 +AG1 const_75 C40 C34 C36 C37 0.000 0.0 1 +AG1 const_78 C33 C34 C36 H36 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -391,64 +496,144 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AG1 chir_01 C14 RU C18 C15 negativ -AG1 chir_02 C6 C10 C7 N4 negativ +AG1 chir_1 C6 N4 C7 C10 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AG1 plan-1 C26 0.020 -AG1 plan-1 C25 0.020 -AG1 plan-1 C27 0.020 -AG1 plan-1 O2 0.020 -AG1 plan-1 C24 0.020 -AG1 plan-1 H25 0.020 -AG1 plan-1 C23 0.020 -AG1 plan-1 H24 0.020 -AG1 plan-1 C28 0.020 -AG1 plan-1 N19 0.020 -AG1 plan-1 C29 0.020 -AG1 plan-1 H27 0.020 -AG1 plan-1 C22 0.020 -AG1 plan-1 C30 0.020 -AG1 plan-1 C33 0.020 -AG1 plan-1 C31 0.020 -AG1 plan-1 N20 0.020 -AG1 plan-1 O41 0.020 -AG1 plan-1 RU 0.020 -AG1 plan-1 C32 0.020 -AG1 plan-1 H20 0.020 -AG1 plan-1 C40 0.020 -AG1 plan-1 C34 0.020 -AG1 plan-1 C38 0.020 -AG1 plan-1 C37 0.020 -AG1 plan-1 C36 0.020 -AG1 plan-1 N21 0.020 -AG1 plan-1 H38 0.020 -AG1 plan-1 F5 0.020 -AG1 plan-1 H36 0.020 -AG1 plan-1 O1 0.020 -AG1 plan-2 C18 0.020 -AG1 plan-2 C14 0.020 -AG1 plan-2 C17 0.020 -AG1 plan-2 H18 0.020 -AG1 plan-2 C15 0.020 -AG1 plan-2 C16 0.020 -AG1 plan-2 H151 0.020 -AG1 plan-2 H16 0.020 -AG1 plan-2 H171 0.020 -AG1 plan-3 C3 0.020 -AG1 plan-3 C14 0.020 -AG1 plan-3 N4 0.020 -AG1 plan-3 O9 0.020 -AG1 plan-3 H4 0.020 -AG1 plan-4 C7 0.020 -AG1 plan-4 C6 0.020 -AG1 plan-4 O8 0.020 -AG1 plan-4 O11 0.020 -AG1 plan-5 N4 0.020 -AG1 plan-5 C3 0.020 -AG1 plan-5 C6 0.020 -AG1 plan-5 H4 0.020 +AG1 plan-1 C23 0.020 +AG1 plan-1 C24 0.020 +AG1 plan-1 C25 0.020 +AG1 plan-1 C26 0.020 +AG1 plan-1 C27 0.020 +AG1 plan-1 C28 0.020 +AG1 plan-1 C29 0.020 +AG1 plan-1 H24 0.020 +AG1 plan-1 H25 0.020 +AG1 plan-1 H27 0.020 +AG1 plan-1 N19 0.020 +AG1 plan-1 O2 0.020 +AG1 plan-2 C22 0.020 +AG1 plan-2 C28 0.020 +AG1 plan-2 C29 0.020 +AG1 plan-2 C30 0.020 +AG1 plan-2 C31 0.020 +AG1 plan-2 C32 0.020 +AG1 plan-2 C33 0.020 +AG1 plan-2 C34 0.020 +AG1 plan-2 C36 0.020 +AG1 plan-2 C40 0.020 +AG1 plan-2 N19 0.020 +AG1 plan-2 N21 0.020 +AG1 plan-3 C22 0.020 +AG1 plan-3 C33 0.020 +AG1 plan-3 C34 0.020 +AG1 plan-3 C36 0.020 +AG1 plan-3 C37 0.020 +AG1 plan-3 C38 0.020 +AG1 plan-3 C40 0.020 +AG1 plan-3 F5 0.020 +AG1 plan-3 H36 0.020 +AG1 plan-3 H38 0.020 +AG1 plan-3 N21 0.020 +AG1 plan-4 C22 0.020 +AG1 plan-4 C23 0.020 +AG1 plan-4 C24 0.020 +AG1 plan-4 C27 0.020 +AG1 plan-4 C28 0.020 +AG1 plan-4 C29 0.020 +AG1 plan-4 C30 0.020 +AG1 plan-4 C40 0.020 +AG1 plan-4 N19 0.020 +AG1 plan-5 C14 0.020 +AG1 plan-5 C15 0.020 +AG1 plan-5 C16 0.020 +AG1 plan-5 C17 0.020 +AG1 plan-5 C18 0.020 +AG1 plan-5 C3 0.020 +AG1 plan-5 H151 0.020 +AG1 plan-5 H16 0.020 +AG1 plan-5 H171 0.020 +AG1 plan-5 H18 0.020 +AG1 plan-6 C30 0.020 +AG1 plan-6 C31 0.020 +AG1 plan-6 N20 0.020 +AG1 plan-6 O41 0.020 +AG1 plan-7 C32 0.020 +AG1 plan-7 C33 0.020 +AG1 plan-7 N20 0.020 +AG1 plan-7 O1 0.020 +AG1 plan-8 C31 0.020 +AG1 plan-8 C32 0.020 +AG1 plan-8 H20 0.020 +AG1 plan-8 N20 0.020 +AG1 plan-9 C14 0.020 +AG1 plan-9 C3 0.020 +AG1 plan-9 N4 0.020 +AG1 plan-9 O9 0.020 +AG1 plan-10 C6 0.020 +AG1 plan-10 C7 0.020 +AG1 plan-10 O11 0.020 +AG1 plan-10 O8 0.020 +AG1 plan-11 C3 0.020 +AG1 plan-11 C6 0.020 +AG1 plan-11 H4 0.020 +AG1 plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AG1 ring-1 C26 YES +AG1 ring-1 C25 YES +AG1 ring-1 C24 YES +AG1 ring-1 C23 YES +AG1 ring-1 C28 YES +AG1 ring-1 C27 YES +AG1 ring-2 C33 NO +AG1 ring-2 C30 NO +AG1 ring-2 C31 NO +AG1 ring-2 C32 NO +AG1 ring-2 N20 NO +AG1 ring-3 C22 YES +AG1 ring-3 C29 YES +AG1 ring-3 C40 YES +AG1 ring-3 C34 YES +AG1 ring-3 C33 YES +AG1 ring-3 C30 YES +AG1 ring-4 C40 YES +AG1 ring-4 C34 YES +AG1 ring-4 C38 YES +AG1 ring-4 C37 YES +AG1 ring-4 C36 YES +AG1 ring-4 N21 YES +AG1 ring-5 C23 YES +AG1 ring-5 C28 YES +AG1 ring-5 C22 YES +AG1 ring-5 C29 YES +AG1 ring-5 N19 YES +AG1 ring-6 C18 YES +AG1 ring-6 C14 YES +AG1 ring-6 C15 YES +AG1 ring-6 C16 YES +AG1 ring-6 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AG1 acedrg 290 "dictionary generator" +AG1 acedrg_database 12 "data source" +AG1 rdkit 2019.09.1 "Chemoinformatics tool" +AG1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AG1 servalcat 0.4.62 'optimization tool' diff --git a/a/ALB.cif b/a/ALB.cif index 13101f9544..41f57d820e 100644 --- a/a/ALB.cif +++ b/a/ALB.cif @@ -7,143 +7,146 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ALB ALB 'DELTA-2-ALBOMYCIN A1 ' NON-POLYMER 125 69 . +ALB ALB "DELTA-2-ALBOMYCIN A1" NON-POLYMER 125 68 . data_comp_ALB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ALB O16 O O 0.000 0.000 0.000 0.000 -ALB C37 C C 0.000 -0.278 0.257 -1.158 -ALB N10 N NH2 0.000 0.270 -0.461 -2.157 -ALB H1N2 H H 0.000 0.043 -0.252 -3.122 -ALB H1N3 H H 0.000 0.914 -1.216 -1.951 -ALB N11 N N 0.000 -1.128 1.252 -1.437 -ALB C34 C CR6 0.000 -2.373 0.976 -1.815 -ALB N8 N NR6 0.000 -3.223 1.985 -2.202 -ALB C36 C CH3 0.000 -2.760 3.375 -2.205 -ALB H361 H H 0.000 -2.958 3.815 -1.262 -ALB H362 H H 0.000 -1.718 3.399 -2.394 -ALB H363 H H 0.000 -3.269 3.914 -2.961 -ALB C35 C CR16 0.000 -2.843 -0.357 -1.816 -ALB H35 H H 0.000 -2.194 -1.168 -1.507 -ALB C33 C CR16 0.000 -4.113 -0.607 -2.206 -ALB H33 H H 0.000 -4.486 -1.623 -2.216 -ALB N9 N NR6 0.000 -4.925 0.423 -2.589 -ALB C32 C CR6 0.000 -4.482 1.694 -2.584 -ALB O15 O O 0.000 -5.226 2.590 -2.929 -ALB C30 C CH1 0.000 -6.300 0.141 -3.009 -ALB H30 H H 0.000 -6.801 1.055 -3.357 -ALB C29 C CH1 0.000 -6.334 -0.958 -4.095 -ALB H29 H H 0.000 -6.422 -0.476 -5.079 -ALB O17 O OH1 0.000 -5.100 -1.677 -4.048 -ALB H17 H H 0.000 -5.069 -2.309 -4.778 -ALB S S S2 0.000 -7.257 -0.663 -1.651 -ALB C31 C CH1 0.000 -8.388 -1.661 -2.717 -ALB H31 H H 0.000 -9.269 -1.075 -3.013 -ALB C28 C CH1 0.000 -7.479 -1.947 -3.934 -ALB H28 H H 0.000 -7.058 -2.957 -3.827 -ALB O18 O OH1 0.000 -8.278 -1.910 -5.118 -ALB H18 H H 0.000 -7.721 -2.088 -5.888 -ALB C27 C CH1 0.000 -8.800 -2.958 -2.020 -ALB H27 H H 0.000 -7.900 -3.502 -1.697 -ALB O14 O OH1 0.000 -9.547 -3.770 -2.927 -ALB H14 H H 0.000 -10.338 -3.291 -3.210 -ALB C25 C CH1 0.000 -9.661 -2.629 -0.799 -ALB H25 H H 0.000 -9.085 -2.005 -0.102 -ALB C26 C C 0.000 -10.067 -3.908 -0.111 -ALB O13 O OC -0.500 -11.279 -4.194 0.011 -ALB O12 O OC -0.500 -9.192 -4.682 0.336 -ALB N7 N NH1 0.000 -10.860 -1.904 -1.229 -ALB H7N1 H H 0.000 -11.209 -2.017 -2.170 -ALB C24 C C 0.000 -11.498 -1.087 -0.367 -ALB O11 O O 0.000 -11.080 -0.952 0.764 -ALB C22 C CH1 0.000 -12.730 -0.342 -0.809 -ALB H22 H H 0.000 -13.503 -1.061 -1.114 -ALB C23 C CH2 0.000 -12.381 0.566 -1.990 -ALB H232 H H 0.000 -13.252 1.170 -2.254 -ALB H231 H H 0.000 -12.093 -0.047 -2.847 -ALB O10 O OH1 0.000 -11.296 1.422 -1.628 -ALB H10 H H 0.000 -11.076 1.995 -2.375 -ALB N6 N NH1 0.000 -13.233 0.472 0.301 -ALB H6N H H 0.000 -12.603 0.774 1.031 -ALB C21 C C 0.000 -14.535 0.818 0.348 -ALB O9 O O 0.000 -15.291 0.454 -0.529 -ALB C6 C CH1 0.000 -15.049 1.652 1.486 -ALB H6 H H 0.000 -14.281 2.411 1.691 -ALB N1 N NH1 0.000 -16.265 2.379 1.128 -ALB H1 H H 0.000 -16.347 3.347 1.404 -ALB C2 C C 0.000 -17.277 1.822 0.452 -ALB O2 O O 0.000 -17.380 0.613 0.437 -ALB C9 C CH2 0.000 -15.193 0.826 2.755 -ALB H92 H H 0.000 -15.827 1.386 3.445 -ALB H91 H H 0.000 -14.198 0.709 3.189 -ALB C12 C CH2 0.000 -15.803 -0.548 2.503 -ALB H122 H H 0.000 -15.027 -1.215 2.123 -ALB H121 H H 0.000 -16.595 -0.451 1.757 -ALB C15 C CH2 0.000 -16.388 -1.127 3.801 -ALB H152 H H 0.000 -15.859 -0.703 4.658 -ALB H151 H H 0.000 -16.268 -2.212 3.801 -ALB N3 N N 0.000 -17.803 -0.792 3.888 -ALB O6 O O2 0.000 -18.821 -1.700 3.512 -ALB FE FE FE 0.000 -20.185 -0.740 2.885 -ALB O1 O O2 0.000 -19.324 0.730 3.918 -ALB C1 C C 0.000 -18.259 0.369 4.300 -ALB C19 C CH3 0.000 -17.528 1.193 5.328 -ALB H191 H H 0.000 -17.795 0.865 6.300 -ALB H192 H H 0.000 -16.483 1.082 5.194 -ALB H193 H H 0.000 -17.791 2.213 5.216 -ALB O3 O O2 0.000 -21.013 -2.244 1.904 -ALB C3 C C 0.000 -20.786 -2.131 0.742 -ALB C18 C CH3 0.000 -21.261 -3.186 -0.226 -ALB H181 H H 0.000 -20.964 -2.925 -1.210 -ALB H182 H H 0.000 -20.836 -4.122 0.032 -ALB H183 H H 0.000 -22.317 -3.256 -0.185 -ALB O5 O O2 0.000 -21.418 -0.973 4.420 -ALB C5 C C 0.000 -22.302 -0.162 4.342 -ALB C20 C CH3 0.000 -23.391 -0.177 5.378 -ALB H201 H H 0.000 -24.094 0.585 5.163 -ALB H202 H H 0.000 -23.877 -1.118 5.367 -ALB H203 H H 0.000 -22.971 -0.009 6.335 -ALB O8 O O2 0.000 -21.434 0.391 2.286 -ALB N5 N N 0.000 -22.297 0.699 3.352 -ALB C17 C CH2 0.000 -23.083 1.931 3.286 -ALB H172 H H 0.000 -23.753 1.979 4.146 -ALB H171 H H 0.000 -23.672 1.935 2.366 -ALB C14 C CH2 0.000 -22.144 3.144 3.298 -ALB H142 H H 0.000 -21.367 2.985 4.049 -ALB H141 H H 0.000 -22.719 4.036 3.555 -ALB C11 C CH2 0.000 -21.498 3.330 1.925 -ALB H112 H H 0.000 -22.219 3.800 1.253 -ALB H111 H H 0.000 -21.215 2.353 1.529 -ALB C8 C CH1 0.000 -20.257 4.212 2.040 -ALB H8 H H 0.000 -20.547 5.175 2.483 -ALB N12 N NH2 0.000 -19.247 3.579 2.901 -ALB H1N5 H H 0.000 -19.427 2.676 3.324 -ALB H1N4 H H 0.000 -18.362 4.042 3.078 -ALB O7 O O2 0.000 -19.368 -0.423 1.324 -ALB N4 N N 0.000 -20.107 -1.076 0.323 -ALB C16 C CH2 0.000 -20.137 -0.655 -1.066 -ALB H162 H H 0.000 -21.185 -0.483 -1.318 -ALB H161 H H 0.000 -19.756 -1.494 -1.654 -ALB C13 C CH2 0.000 -19.331 0.587 -1.377 -ALB H132 H H 0.000 -19.573 0.879 -2.401 -ALB H131 H H 0.000 -18.277 0.310 -1.318 -ALB C10 C CH2 0.000 -19.605 1.756 -0.434 -ALB H102 H H 0.000 -19.900 1.379 0.547 -ALB H101 H H 0.000 -20.405 2.378 -0.839 -ALB C7 C CH1 0.000 -18.328 2.588 -0.300 -ALB H7 H H 0.000 -17.939 2.710 -1.321 -ALB N2 N NH1 0.000 -18.552 3.919 0.199 -ALB H2 H H 0.000 -17.749 4.532 0.164 -ALB C4 C C 0.000 -19.655 4.462 0.699 -ALB O4 O O 0.000 -20.243 5.257 -0.021 +ALB FE FE FE FE 3.00 81.634 74.030 52.738 +ALB C1 C1 C C 0 81.632 72.509 50.531 +ALB C2 C2 C C 0 80.921 71.041 56.576 +ALB C3 C3 C C 0 79.555 75.720 53.123 +ALB C4 C4 C C 0 82.145 73.955 58.421 +ALB C5 C5 C C 0 84.133 74.623 53.125 +ALB C6 C6 C CH1 0 81.883 69.538 54.841 +ALB C7 C7 C CH1 0 80.765 72.499 57.033 +ALB C8 C8 C CH1 0 83.661 74.053 58.236 +ALB C9 C9 C CH2 0 81.838 69.510 53.303 +ALB C10 C10 C CH2 0 79.289 72.915 57.199 +ALB C11 C11 C CH2 0 84.018 74.699 56.883 +ALB C12 C12 C CH2 0 80.455 69.677 52.642 +ALB C13 C13 C CH2 0 78.844 74.207 56.462 +ALB C14 C14 C CH2 0 85.168 74.105 56.074 +ALB C15 C15 C CH2 0 80.410 70.451 51.311 +ALB C16 C16 C CH2 0 78.724 74.173 54.913 +ALB C17 C17 C CH2 0 84.823 73.058 54.999 +ALB C18 C18 C CH3 0 78.844 77.043 53.326 +ALB C19 C19 C CH3 0 81.483 72.365 49.027 +ALB C20 C20 C CH3 0 85.430 74.822 52.366 +ALB C21 C21 C C 0 83.262 69.198 55.425 +ALB C22 C22 C CH1 0 84.452 68.283 57.444 +ALB C23 C23 C CH2 0 84.814 69.296 58.529 +ALB C24 C24 C C 0 84.264 66.872 58.020 +ALB C25 C25 C CH1 0 82.625 65.274 59.009 +ALB C26 C26 C C 0 83.341 64.715 60.254 +ALB C27 C27 C CH1 0 81.084 65.206 59.198 +ALB C28 C28 C CH1 0 80.182 66.262 56.936 +ALB C29 C29 C CH1 0 78.854 66.126 56.171 +ALB C30 C30 C CH1 0 77.771 65.976 57.257 +ALB C31 C31 C CH1 0 80.198 65.099 57.948 +ALB C32 C32 C CR6 0 76.060 67.827 57.119 +ALB C33 C33 C CR16 0 77.703 67.968 58.844 +ALB C34 C34 C CR6 0 76.237 69.802 58.407 +ALB C35 C35 C CR16 0 77.216 69.171 59.207 +ALB C36 C36 C CH3 0 75.721 69.980 55.936 +ALB C37 C37 C C 0 74.419 70.826 59.379 +ALB S S S S2 0 78.479 64.862 58.533 +ALB N1 N1 N NH1 0 81.477 70.835 55.365 +ALB N2 N2 N NH1 0 81.611 72.736 58.194 +ALB N3 N3 N NH0 0 80.785 71.870 51.362 +ALB N4 N4 N NH0 0 79.753 74.915 54.176 +ALB N5 N5 N NH0 0 83.976 73.531 53.899 +ALB N6 N6 N NH1 0 83.285 68.731 56.688 +ALB N7 N7 N NH1 0 83.138 66.610 58.711 +ALB N8 N8 N NR6 0 75.962 69.207 57.169 +ALB N9 N9 N NR6 0 77.182 67.281 57.767 +ALB N10 N10 N NH2 0 73.289 70.744 58.669 +ALB N11 N11 N N 0 75.526 70.939 58.698 +ALB N12 N12 N NT3 1 84.208 74.829 59.385 +ALB O1 O1 O O 0 82.479 73.268 50.998 +ALB O2 O2 O O 0 80.583 70.123 57.341 +ALB O3 O3 O O 0 80.039 75.409 52.034 +ALB O4 O4 O O 0 81.473 74.983 58.535 +ALB O5 O5 O O 0 83.194 75.404 52.983 +ALB O6 O6 O OC -1 80.221 72.524 52.340 +ALB O7 O7 O OC -1 80.964 74.641 54.528 +ALB O8 O8 O OC -1 82.946 72.756 53.726 +ALB O9 O9 O O 0 84.288 69.368 54.743 +ALB O10 O10 O OH1 0 85.306 70.499 57.959 +ALB O11 O11 O O 0 85.124 66.013 57.779 +ALB O12 O12 O OC -1 83.768 63.540 60.175 +ALB O13 O13 O O 0 83.452 65.456 61.261 +ALB O14 O14 O OH1 0 80.716 66.338 60.006 +ALB O15 O15 O O 0 75.170 67.148 56.633 +ALB O16 O16 O O 0 74.419 70.798 60.585 +ALB O17 O17 O OH1 0 78.664 67.264 55.349 +ALB O18 O18 O OH1 0 81.212 66.144 55.962 +ALB H6 H6 H H 0 81.238 68.857 55.174 +ALB H7 H7 H H 0 81.147 73.058 56.313 +ALB H8 H8 H H 0 84.043 73.137 58.268 +ALB H92 H92 H H 0 82.215 68.656 53.004 +ALB H91 H91 H H 0 82.431 70.217 52.970 +ALB H102 H102 H H 0 79.112 73.035 58.156 +ALB H101 H101 H H 0 78.720 72.178 56.891 +ALB H112 H112 H H 0 84.231 75.642 57.050 +ALB H111 H111 H H 0 83.213 74.691 56.320 +ALB H122 H122 H H 0 79.843 70.118 53.271 +ALB H121 H121 H H 0 80.084 68.783 52.478 +ALB H132 H132 H H 0 79.463 74.931 56.701 +ALB H131 H131 H H 0 77.969 74.472 56.819 +ALB H142 H142 H H 0 85.815 73.697 56.691 +ALB H141 H141 H H 0 85.642 74.841 55.630 +ALB H152 H152 H H 0 79.512 70.387 50.963 +ALB H151 H151 H H 0 80.991 69.995 50.690 +ALB H162 H162 H H 0 77.856 74.523 54.677 +ALB H161 H161 H H 0 78.748 73.252 54.625 +ALB H172 H172 H H 0 84.385 72.316 55.437 +ALB H171 H171 H H 0 85.650 72.725 54.630 +ALB H183 H183 H H 0 78.703 77.196 54.273 +ALB H182 H182 H H 0 77.989 77.023 52.872 +ALB H181 H181 H H 0 79.386 77.759 52.962 +ALB H193 H193 H H 0 80.562 72.162 48.807 +ALB H192 H192 H H 0 82.054 71.648 48.714 +ALB H191 H191 H H 0 81.742 73.193 48.596 +ALB H203 H203 H H 0 85.900 73.978 52.295 +ALB H202 H202 H H 0 85.985 75.462 52.837 +ALB H201 H201 H H 0 85.236 75.157 51.478 +ALB H22 H22 H H 0 85.216 68.239 56.803 +ALB H232 H232 H H 0 85.499 68.913 59.121 +ALB H231 H231 H H 0 84.018 69.494 59.071 +ALB H25 H25 H H 0 82.859 64.685 58.244 +ALB H27 H27 H H 0 80.925 64.389 59.740 +ALB H28 H28 H H 0 80.248 67.145 57.390 +ALB H29 H29 H H 0 78.865 65.322 55.593 +ALB H30 H30 H H 0 77.036 65.467 56.833 +ALB H31 H31 H H 0 80.435 64.267 57.468 +ALB H33 H33 H H 0 78.408 67.600 59.336 +ALB H35 H35 H H 0 77.514 69.591 59.992 +ALB H363 H363 H H 0 75.033 70.645 56.095 +ALB H362 H362 H H 0 75.433 69.386 55.223 +ALB H361 H361 H H 0 76.543 70.424 55.669 +ALB H1 H1 H H 0 81.633 71.540 54.869 +ALB H2 H2 H H 0 81.967 72.048 58.595 +ALB H6N H6N H H 0 82.528 68.672 57.121 +ALB H7N1 H7N1 H H 0 82.634 67.278 58.972 +ALB H1N3 H1N3 H H 0 72.513 70.666 59.091 +ALB H1N2 H1N2 H H 0 73.309 70.767 57.782 +ALB H1N4 H1N4 H H 0 85.105 74.901 59.324 +ALB H1N5 H1N5 H H 0 84.015 74.403 60.157 +ALB H H H H 0 83.849 75.656 59.419 +ALB H10 H10 H H 0 85.495 71.036 58.584 +ALB H14 H14 H H 0 79.949 66.201 60.382 +ALB H17 H17 H H 0 78.015 67.146 54.827 +ALB H18 H18 H H 0 81.951 66.385 56.265 loop_ _chem_comp_tree.comp_id @@ -151,279 +154,411 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ALB O16 n/a C37 START -ALB C37 O16 N11 . -ALB N10 C37 H1N3 . -ALB H1N2 N10 . . -ALB H1N3 N10 . . -ALB N11 C37 C34 . -ALB C34 N11 C35 . -ALB N8 C34 C36 . -ALB C36 N8 H363 . -ALB H361 C36 . . -ALB H362 C36 . . -ALB H363 C36 . . -ALB C35 C34 C33 . -ALB H35 C35 . . -ALB C33 C35 N9 . -ALB H33 C33 . . -ALB N9 C33 C30 . -ALB C32 N9 O15 . -ALB O15 C32 . . -ALB C30 N9 S . -ALB H30 C30 . . -ALB C29 C30 O17 . -ALB H29 C29 . . -ALB O17 C29 H17 . -ALB H17 O17 . . -ALB S C30 C31 . -ALB C31 S C27 . -ALB H31 C31 . . -ALB C28 C31 O18 . -ALB H28 C28 . . -ALB O18 C28 H18 . -ALB H18 O18 . . -ALB C27 C31 C25 . -ALB H27 C27 . . -ALB O14 C27 H14 . -ALB H14 O14 . . -ALB C25 C27 N7 . -ALB H25 C25 . . -ALB C26 C25 O12 . -ALB O13 C26 . . -ALB O12 C26 . . -ALB N7 C25 C24 . -ALB H7N1 N7 . . -ALB C24 N7 C22 . -ALB O11 C24 . . -ALB C22 C24 N6 . -ALB H22 C22 . . -ALB C23 C22 O10 . -ALB H232 C23 . . -ALB H231 C23 . . -ALB O10 C23 H10 . -ALB H10 O10 . . -ALB N6 C22 C21 . -ALB H6N N6 . . -ALB C21 N6 C6 . -ALB O9 C21 . . -ALB C6 C21 C9 . -ALB H6 C6 . . -ALB N1 C6 C2 . -ALB H1 N1 . . -ALB C2 N1 O2 . -ALB O2 C2 . . -ALB C9 C6 C12 . -ALB H92 C9 . . -ALB H91 C9 . . -ALB C12 C9 C15 . -ALB H122 C12 . . -ALB H121 C12 . . -ALB C15 C12 N3 . -ALB H152 C15 . . -ALB H151 C15 . . -ALB N3 C15 O6 . -ALB O6 N3 FE . -ALB FE O6 O7 . -ALB O1 FE C1 . -ALB C1 O1 C19 . -ALB C19 C1 H193 . -ALB H191 C19 . . -ALB H192 C19 . . -ALB H193 C19 . . -ALB O3 FE C3 . -ALB C3 O3 C18 . -ALB C18 C3 H183 . -ALB H181 C18 . . -ALB H182 C18 . . -ALB H183 C18 . . -ALB O5 FE C5 . -ALB C5 O5 C20 . -ALB C20 C5 H203 . -ALB H201 C20 . . -ALB H202 C20 . . -ALB H203 C20 . . -ALB O8 FE N5 . -ALB N5 O8 C17 . -ALB C17 N5 C14 . -ALB H172 C17 . . -ALB H171 C17 . . -ALB C14 C17 C11 . -ALB H142 C14 . . -ALB H141 C14 . . -ALB C11 C14 C8 . -ALB H112 C11 . . -ALB H111 C11 . . -ALB C8 C11 N12 . -ALB H8 C8 . . -ALB N12 C8 H1N4 . -ALB H1N5 N12 . . -ALB H1N4 N12 . . -ALB O7 FE N4 . -ALB N4 O7 C16 . -ALB C16 N4 C13 . -ALB H162 C16 . . -ALB H161 C16 . . -ALB C13 C16 C10 . -ALB H132 C13 . . -ALB H131 C13 . . -ALB C10 C13 C7 . -ALB H102 C10 . . -ALB H101 C10 . . -ALB C7 C10 N2 . -ALB H7 C7 . . -ALB N2 C7 C4 . -ALB H2 N2 . . -ALB C4 N2 O4 . -ALB O4 C4 . END -ALB C1 N3 . ADD -ALB C2 C7 . ADD -ALB C3 N4 . ADD -ALB C4 C8 . ADD -ALB C5 N5 . ADD -ALB C28 C29 . ADD -ALB C32 N8 . ADD +ALB O16 n/a C37 START +ALB C37 O16 N11 . +ALB N10 C37 H1N3 . +ALB H1N2 N10 . . +ALB H1N3 N10 . . +ALB N11 C37 C34 . +ALB C34 N11 C35 . +ALB N8 C34 C36 . +ALB C36 N8 H363 . +ALB H361 C36 . . +ALB H362 C36 . . +ALB H363 C36 . . +ALB C35 C34 C33 . +ALB H35 C35 . . +ALB C33 C35 N9 . +ALB H33 C33 . . +ALB N9 C33 C30 . +ALB C32 N9 O15 . +ALB O15 C32 . . +ALB C30 N9 S . +ALB H30 C30 . . +ALB C29 C30 O17 . +ALB H29 C29 . . +ALB O17 C29 H17 . +ALB H17 O17 . . +ALB S C30 C31 . +ALB C31 S C27 . +ALB H31 C31 . . +ALB C28 C31 O18 . +ALB H28 C28 . . +ALB O18 C28 H18 . +ALB H18 O18 . . +ALB C27 C31 C25 . +ALB H27 C27 . . +ALB O14 C27 H14 . +ALB H14 O14 . . +ALB C25 C27 N7 . +ALB H25 C25 . . +ALB C26 C25 O12 . +ALB O13 C26 . . +ALB O12 C26 . . +ALB N7 C25 C24 . +ALB H7N1 N7 . . +ALB C24 N7 C22 . +ALB O11 C24 . . +ALB C22 C24 N6 . +ALB H22 C22 . . +ALB C23 C22 O10 . +ALB H232 C23 . . +ALB H231 C23 . . +ALB O10 C23 H10 . +ALB H10 O10 . . +ALB N6 C22 C21 . +ALB H6N N6 . . +ALB C21 N6 C6 . +ALB O9 C21 . . +ALB C6 C21 C9 . +ALB H6 C6 . . +ALB N1 C6 C2 . +ALB H1 N1 . . +ALB C2 N1 O2 . +ALB O2 C2 . . +ALB C9 C6 C12 . +ALB H92 C9 . . +ALB H91 C9 . . +ALB C12 C9 C15 . +ALB H122 C12 . . +ALB H121 C12 . . +ALB C15 C12 N3 . +ALB H152 C15 . . +ALB H151 C15 . . +ALB N3 C15 O6 . +ALB O6 N3 FE . +ALB FE O6 O7 . +ALB O1 FE C1 . +ALB C1 O1 C19 . +ALB C19 C1 H193 . +ALB H191 C19 . . +ALB H192 C19 . . +ALB H193 C19 . . +ALB O3 FE C3 . +ALB C3 O3 C18 . +ALB C18 C3 H183 . +ALB H181 C18 . . +ALB H182 C18 . . +ALB H183 C18 . . +ALB O5 FE C5 . +ALB C5 O5 C20 . +ALB C20 C5 H203 . +ALB H201 C20 . . +ALB H202 C20 . . +ALB H203 C20 . . +ALB O8 FE N5 . +ALB N5 O8 C17 . +ALB C17 N5 C14 . +ALB H172 C17 . . +ALB H171 C17 . . +ALB C14 C17 C11 . +ALB H142 C14 . . +ALB H141 C14 . . +ALB C11 C14 C8 . +ALB H112 C11 . . +ALB H111 C11 . . +ALB C8 C11 N12 . +ALB H8 C8 . . +ALB N12 C8 H1N4 . +ALB H1N5 N12 . . +ALB H1N4 N12 . . +ALB O7 FE N4 . +ALB N4 O7 C16 . +ALB C16 N4 C13 . +ALB H162 C16 . . +ALB H161 C16 . . +ALB C13 C16 C10 . +ALB H132 C13 . . +ALB H131 C13 . . +ALB C10 C13 C7 . +ALB H102 C10 . . +ALB H101 C10 . . +ALB C7 C10 N2 . +ALB H7 C7 . . +ALB N2 C7 C4 . +ALB H2 N2 . . +ALB C4 N2 O4 . +ALB O4 C4 . END +ALB C1 N3 . ADD +ALB C2 C7 . ADD +ALB C3 N4 . ADD +ALB C4 C8 . ADD +ALB C5 N5 . ADD +ALB C28 C29 . ADD +ALB C32 N8 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ALB C1 C(CH3)(NCO)(O) +ALB C2 C(CCHN)(NCH)(O) +ALB C3 C(CH3)(NCO)(O) +ALB C4 C(CCHN)(NCH)(O) +ALB C5 C(CH3)(NCO)(O) +ALB C6 C(CCHH)(CNO)(NCH)(H) +ALB C7 C(CCHH)(CNO)(NCH)(H) +ALB C8 C(CCHH)(NH3)(CNO)(H) +ALB C9 C(CCHH)(CCHN)(H)2 +ALB C10 C(CCHH)(CCHN)(H)2 +ALB C11 C(CCHH)(CCHN)(H)2 +ALB C12 C(CCHH)(CHHN)(H)2 +ALB C13 C(CCHH)(CHHN)(H)2 +ALB C14 C(CCHH)(CHHN)(H)2 +ALB C15 C(CCHH)(NCO)(H)2 +ALB C16 C(CCHH)(NCO)(H)2 +ALB C17 C(CCHH)(NCO)(H)2 +ALB C18 C(CNO)(H)3 +ALB C19 C(CNO)(H)3 +ALB C20 C(CNO)(H)3 +ALB C21 C(CCHN)(NCH)(O) +ALB C22 C(CHHO)(CNO)(NCH)(H) +ALB C23 C(CCHN)(OH)(H)2 +ALB C24 C(CCHN)(NCH)(O) +ALB C25 C(CC[5]HO)(COO)(NCH)(H) +ALB C26 C(CCHN)(O)2 +ALB C27 C(C[5]C[5]S[5]H)(CCHN)(OH)(H) +ALB C28 C[5](C[5]C[5]HO)(C[5]S[5]CH)(OH)(H){1|H<1>,1|N<3>} +ALB C29 C[5](C[5]N[6]S[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +ALB C30 C[5](C[5]C[5]HO)(N[6]C[6]2)(S[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>} +ALB C31 C[5](C[5]C[5]HO)(S[5]C[5])(CCHO)(H){1|N<3>,1|O<2>,2|H<1>} +ALB C32 C[6](N[6]C[5]C[6])(N[6]C[6]C)(O){1|C<3>,1|C<4>,1|N<2>,1|S<2>,2|H<1>} +ALB C33 C[6](N[6]C[5]C[6])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>} +ALB C34 C[6](C[6]C[6]H)(N[6]C[6]C)(NC){1|H<1>,1|N<3>,1|O<1>} +ALB C35 C[6](C[6]N[6]H)(C[6]N[6]N)(H){1|C<3>,2|C<4>} +ALB C36 C(N[6]C[6]2)(H)3 +ALB C37 C(NC[6])(NHH)(O) +ALB S S[5](C[5]C[5]N[6]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +ALB N1 N(CCCH)(CCO)(H) +ALB N2 N(CCCH)(CCO)(H) +ALB N3 N(CCHH)(CCO)(O) +ALB N4 N(CCHH)(CCO)(O) +ALB N5 N(CCHH)(CCO)(O) +ALB N6 N(CCCH)(CCO)(H) +ALB N7 N(CCCH)(CCO)(H) +ALB N8 N[6](C[6]C[6]N)(C[6]N[6]O)(CH3){1|C<3>,1|C<4>,1|H<1>} +ALB N9 N[6](C[5]C[5]S[5]H)(C[6]C[6]H)(C[6]N[6]O){1|C<3>,1|O<2>,2|H<1>,3|C<4>} +ALB N10 N(CNO)(H)2 +ALB N11 N(C[6]C[6]N[6])(CNO) +ALB N12 N(CCCH)(H)3 +ALB O1 O(CCN) +ALB O2 O(CCN) +ALB O3 O(CCN) +ALB O4 O(CCN) +ALB O5 O(CCN) +ALB O6 O(NCC) +ALB O7 O(NCC) +ALB O8 O(NCC) +ALB O9 O(CCN) +ALB O10 O(CCHH)(H) +ALB O11 O(CCN) +ALB O12 O(CCO) +ALB O13 O(CCO) +ALB O14 O(CC[5]CH)(H) +ALB O15 O(C[6]N[6]2) +ALB O16 O(CNN) +ALB O17 O(C[5]C[5]2H)(H) +ALB O18 O(C[5]C[5]2H)(H) +ALB H6 H(CCCN) +ALB H7 H(CCCN) +ALB H8 H(CCCN) +ALB H92 H(CCCH) +ALB H91 H(CCCH) +ALB H102 H(CCCH) +ALB H101 H(CCCH) +ALB H112 H(CCCH) +ALB H111 H(CCCH) +ALB H122 H(CCCH) +ALB H121 H(CCCH) +ALB H132 H(CCCH) +ALB H131 H(CCCH) +ALB H142 H(CCCH) +ALB H141 H(CCCH) +ALB H152 H(CCHN) +ALB H151 H(CCHN) +ALB H162 H(CCHN) +ALB H161 H(CCHN) +ALB H172 H(CCHN) +ALB H171 H(CCHN) +ALB H183 H(CCHH) +ALB H182 H(CCHH) +ALB H181 H(CCHH) +ALB H193 H(CCHH) +ALB H192 H(CCHH) +ALB H191 H(CCHH) +ALB H203 H(CCHH) +ALB H202 H(CCHH) +ALB H201 H(CCHH) +ALB H22 H(CCCN) +ALB H232 H(CCHO) +ALB H231 H(CCHO) +ALB H25 H(CCCN) +ALB H27 H(CC[5]CO) +ALB H28 H(C[5]C[5]2O) +ALB H29 H(C[5]C[5]2O) +ALB H30 H(C[5]C[5]N[6]S[5]) +ALB H31 H(C[5]C[5]S[5]C) +ALB H33 H(C[6]C[6]N[6]) +ALB H35 H(C[6]C[6]2) +ALB H363 H(CN[6]HH) +ALB H362 H(CN[6]HH) +ALB H361 H(CN[6]HH) +ALB H1 H(NCC) +ALB H2 H(NCC) +ALB H6N H(NCC) +ALB H7N1 H(NCC) +ALB H1N3 H(NCH) +ALB H1N2 H(NCH) +ALB H1N4 H(NCHH) +ALB H1N5 H(NCHH) +ALB H H(NCHH) +ALB H10 H(OC) +ALB H14 H(OC) +ALB H17 H(OC[5]) +ALB H18 H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ALB C19 C1 single 1.500 0.020 1.500 0.020 -ALB C1 N3 single 1.330 0.020 1.330 0.020 -ALB C1 O1 double 1.454 0.020 1.454 0.020 -ALB C2 C7 single 1.500 0.020 1.500 0.020 -ALB C2 N1 single 1.330 0.020 1.330 0.020 -ALB O2 C2 double 1.220 0.020 1.220 0.020 -ALB C18 C3 single 1.500 0.020 1.500 0.020 -ALB C3 N4 single 1.330 0.020 1.330 0.020 -ALB C3 O3 double 1.454 0.020 1.454 0.020 -ALB C4 C8 single 1.500 0.020 1.500 0.020 -ALB C4 N2 single 1.330 0.020 1.330 0.020 -ALB O4 C4 double 1.220 0.020 1.220 0.020 -ALB C20 C5 single 1.500 0.020 1.500 0.020 -ALB C5 N5 single 1.330 0.020 1.330 0.020 -ALB C5 O5 double 1.454 0.020 1.454 0.020 -ALB C9 C6 single 1.524 0.020 1.524 0.020 -ALB C6 C21 single 1.500 0.020 1.500 0.020 -ALB N1 C6 single 1.450 0.020 1.450 0.020 -ALB H6 C6 single 1.089 0.010 0.989 0.005 -ALB C7 C10 single 1.524 0.020 1.524 0.020 -ALB N2 C7 single 1.450 0.020 1.450 0.020 -ALB H7 C7 single 1.089 0.010 0.989 0.005 -ALB C8 C11 single 1.524 0.020 1.524 0.020 -ALB N12 C8 single 1.450 0.020 1.450 0.020 -ALB H8 C8 single 1.089 0.010 0.989 0.005 -ALB C12 C9 single 1.524 0.020 1.524 0.020 -ALB H92 C9 single 1.089 0.010 0.989 0.005 -ALB H91 C9 single 1.089 0.010 0.989 0.005 -ALB C10 C13 single 1.524 0.020 1.524 0.020 -ALB H102 C10 single 1.089 0.010 0.989 0.005 -ALB H101 C10 single 1.089 0.010 0.989 0.005 -ALB C11 C14 single 1.524 0.020 1.524 0.020 -ALB H112 C11 single 1.089 0.010 0.989 0.005 -ALB H111 C11 single 1.089 0.010 0.989 0.005 -ALB C15 C12 single 1.524 0.020 1.524 0.020 -ALB H122 C12 single 1.089 0.010 0.989 0.005 -ALB H121 C12 single 1.089 0.010 0.989 0.005 -ALB C13 C16 single 1.524 0.020 1.524 0.020 -ALB H132 C13 single 1.089 0.010 0.989 0.005 -ALB H131 C13 single 1.089 0.010 0.989 0.005 -ALB C14 C17 single 1.524 0.020 1.524 0.020 -ALB H142 C14 single 1.089 0.010 0.989 0.005 -ALB H141 C14 single 1.089 0.010 0.989 0.005 -ALB N3 C15 single 1.455 0.020 1.455 0.020 -ALB H152 C15 single 1.089 0.010 0.989 0.005 -ALB H151 C15 single 1.089 0.010 0.989 0.005 -ALB C16 N4 single 1.455 0.020 1.455 0.020 -ALB H162 C16 single 1.089 0.010 0.989 0.005 -ALB H161 C16 single 1.089 0.010 0.989 0.005 -ALB C17 N5 single 1.455 0.020 1.455 0.020 -ALB H172 C17 single 1.089 0.010 0.989 0.005 -ALB H171 C17 single 1.089 0.010 0.989 0.005 -ALB H183 C18 single 1.089 0.010 0.989 0.005 -ALB H182 C18 single 1.089 0.010 0.989 0.005 -ALB H181 C18 single 1.089 0.010 0.989 0.005 -ALB H193 C19 single 1.089 0.010 0.989 0.005 -ALB H192 C19 single 1.089 0.010 0.989 0.005 -ALB H191 C19 single 1.089 0.010 0.989 0.005 -ALB H203 C20 single 1.089 0.010 0.989 0.005 -ALB H202 C20 single 1.089 0.010 0.989 0.005 -ALB H201 C20 single 1.089 0.010 0.989 0.005 -ALB C21 N6 single 1.330 0.020 1.330 0.020 -ALB O9 C21 double 1.220 0.020 1.220 0.020 -ALB C23 C22 single 1.524 0.020 1.524 0.020 -ALB C22 C24 single 1.500 0.020 1.500 0.020 -ALB N6 C22 single 1.450 0.020 1.450 0.020 -ALB H22 C22 single 1.089 0.010 0.989 0.005 -ALB O10 C23 single 1.432 0.020 1.432 0.020 -ALB H232 C23 single 1.089 0.010 0.989 0.005 -ALB H231 C23 single 1.089 0.010 0.989 0.005 -ALB C24 N7 single 1.330 0.020 1.330 0.020 -ALB O11 C24 double 1.220 0.020 1.220 0.020 -ALB C26 C25 single 1.500 0.020 1.500 0.020 -ALB C25 C27 single 1.524 0.020 1.524 0.020 -ALB N7 C25 single 1.450 0.020 1.450 0.020 -ALB H25 C25 single 1.089 0.010 0.989 0.005 -ALB O12 C26 deloc 1.250 0.020 1.250 0.020 -ALB O13 C26 deloc 1.250 0.020 1.250 0.020 -ALB C27 C31 single 1.524 0.020 1.524 0.020 -ALB O14 C27 single 1.432 0.020 1.432 0.020 -ALB H27 C27 single 1.089 0.010 0.989 0.005 -ALB C28 C29 single 1.524 0.020 1.524 0.020 -ALB C28 C31 single 1.524 0.020 1.524 0.020 -ALB O18 C28 single 1.432 0.020 1.432 0.020 -ALB H28 C28 single 1.089 0.010 0.989 0.005 -ALB C29 C30 single 1.524 0.020 1.524 0.020 -ALB O17 C29 single 1.432 0.020 1.432 0.020 -ALB H29 C29 single 1.089 0.010 0.989 0.005 -ALB S C30 single 1.765 0.020 1.765 0.020 -ALB C30 N9 single 1.465 0.020 1.465 0.020 -ALB H30 C30 single 1.089 0.010 0.989 0.005 -ALB C31 S single 1.765 0.020 1.765 0.020 -ALB H31 C31 single 1.089 0.010 0.989 0.005 -ALB C32 N8 single 1.410 0.020 1.410 0.020 -ALB C32 N9 single 1.410 0.020 1.410 0.020 -ALB O15 C32 double 1.250 0.020 1.250 0.020 -ALB C33 C35 double 1.390 0.020 1.390 0.020 -ALB N9 C33 single 1.337 0.020 1.337 0.020 -ALB H33 C33 single 1.082 0.013 0.975 0.010 -ALB C35 C34 single 1.390 0.020 1.390 0.020 -ALB N8 C34 single 1.410 0.020 1.410 0.020 -ALB C34 N11 double 1.355 0.020 1.355 0.020 -ALB H35 C35 single 1.082 0.013 0.975 0.010 -ALB C36 N8 single 1.465 0.020 1.465 0.020 -ALB H363 C36 single 1.089 0.010 0.989 0.005 -ALB H362 C36 single 1.089 0.010 0.989 0.005 -ALB H361 C36 single 1.089 0.010 0.989 0.005 -ALB N10 C37 single 1.332 0.020 1.332 0.020 -ALB N11 C37 single 1.330 0.020 1.330 0.020 -ALB C37 O16 double 1.220 0.020 1.220 0.020 -ALB O1 FE single 1.870 0.020 1.870 0.020 -ALB O3 FE single 1.870 0.020 1.870 0.020 -ALB O5 FE single 1.870 0.020 1.870 0.020 -ALB FE O6 single 1.870 0.020 1.870 0.020 -ALB O7 FE single 1.870 0.020 1.870 0.020 -ALB O8 FE single 1.870 0.020 1.870 0.020 -ALB H1 N1 single 1.016 0.010 0.899 0.007 -ALB H2 N2 single 1.016 0.010 0.899 0.007 -ALB O6 N3 single 1.255 0.020 1.255 0.020 -ALB N4 O7 single 1.255 0.020 1.255 0.020 -ALB N5 O8 single 1.255 0.020 1.255 0.020 -ALB H6N N6 single 1.016 0.010 0.899 0.007 -ALB H7N1 N7 single 1.016 0.010 0.899 0.007 -ALB H1N3 N10 single 1.016 0.010 0.899 0.007 -ALB H1N2 N10 single 1.016 0.010 0.899 0.007 -ALB H1N4 N12 single 1.036 0.016 0.914 0.007 -ALB H1N5 N12 single 1.036 0.016 0.914 0.007 -ALB H10 O10 single 0.970 0.012 0.839 0.014 -ALB H14 O14 single 0.970 0.012 0.839 0.014 -ALB H17 O17 single 0.970 0.012 0.839 0.014 -ALB H18 O18 single 0.970 0.012 0.839 0.014 +ALB FE O1 SING n 2.04 0.08 2.04 0.08 +ALB FE O3 SING n 2.04 0.08 2.04 0.08 +ALB FE O5 SING n 2.04 0.08 2.04 0.08 +ALB FE O6 SING n 2.04 0.08 2.04 0.08 +ALB FE O7 SING n 2.04 0.08 2.04 0.08 +ALB FE O8 SING n 2.04 0.08 2.04 0.08 +ALB C1 C19 SINGLE n 1.503 0.0198 1.503 0.0198 +ALB C1 N3 SINGLE n 1.336 0.0134 1.336 0.0134 +ALB C1 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 +ALB C2 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +ALB C2 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +ALB C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +ALB C3 C18 SINGLE n 1.503 0.0198 1.503 0.0198 +ALB C3 N4 SINGLE n 1.336 0.0134 1.336 0.0134 +ALB C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +ALB C4 C8 SINGLE n 1.525 0.0100 1.525 0.0100 +ALB C4 N2 SINGLE n 1.343 0.0102 1.343 0.0102 +ALB C4 O4 DOUBLE n 1.227 0.0169 1.227 0.0169 +ALB C5 C20 SINGLE n 1.503 0.0198 1.503 0.0198 +ALB C5 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +ALB C5 O5 DOUBLE n 1.229 0.0152 1.229 0.0152 +ALB C6 C9 SINGLE n 1.532 0.0105 1.532 0.0105 +ALB C6 C21 SINGLE n 1.529 0.0100 1.529 0.0100 +ALB C6 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +ALB C7 C10 SINGLE n 1.532 0.0105 1.532 0.0105 +ALB C7 N2 SINGLE n 1.451 0.0100 1.451 0.0100 +ALB C8 C11 SINGLE n 1.533 0.0100 1.533 0.0100 +ALB C8 N12 SINGLE n 1.487 0.0100 1.487 0.0100 +ALB C9 C12 SINGLE n 1.520 0.0200 1.520 0.0200 +ALB C10 C13 SINGLE n 1.520 0.0200 1.520 0.0200 +ALB C11 C14 SINGLE n 1.522 0.0100 1.522 0.0100 +ALB C12 C15 SINGLE n 1.521 0.0200 1.521 0.0200 +ALB C13 C16 SINGLE n 1.521 0.0200 1.521 0.0200 +ALB C14 C17 SINGLE n 1.521 0.0200 1.521 0.0200 +ALB C15 N3 SINGLE n 1.455 0.0111 1.455 0.0111 +ALB C16 N4 SINGLE n 1.455 0.0111 1.455 0.0111 +ALB C17 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +ALB C21 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +ALB C21 O9 DOUBLE n 1.235 0.0159 1.235 0.0159 +ALB C22 C23 SINGLE n 1.525 0.0114 1.525 0.0114 +ALB C22 C24 SINGLE n 1.529 0.0100 1.529 0.0100 +ALB C22 N6 SINGLE n 1.455 0.0100 1.455 0.0100 +ALB C23 O10 SINGLE n 1.419 0.0157 1.419 0.0157 +ALB C24 N7 SINGLE n 1.338 0.0100 1.338 0.0100 +ALB C24 O11 DOUBLE n 1.235 0.0159 1.235 0.0159 +ALB C25 C26 SINGLE n 1.538 0.0100 1.538 0.0100 +ALB C25 C27 SINGLE n 1.516 0.0200 1.516 0.0200 +ALB C25 N7 SINGLE n 1.455 0.0100 1.455 0.0100 +ALB C26 O12 SINGLE n 1.252 0.0173 1.252 0.0173 +ALB C26 O13 DOUBLE n 1.252 0.0173 1.252 0.0173 +ALB C27 C31 SINGLE n 1.522 0.0114 1.522 0.0114 +ALB C27 O14 SINGLE n 1.427 0.0184 1.427 0.0184 +ALB C28 C29 SINGLE n 1.531 0.0119 1.531 0.0119 +ALB C28 C31 SINGLE n 1.534 0.0100 1.534 0.0100 +ALB C28 O18 SINGLE n 1.421 0.0100 1.421 0.0100 +ALB C29 C30 SINGLE n 1.530 0.0130 1.530 0.0130 +ALB C29 O17 SINGLE n 1.415 0.0100 1.415 0.0100 +ALB C30 S SINGLE n 1.830 0.0192 1.830 0.0192 +ALB C30 N9 SINGLE n 1.488 0.0151 1.488 0.0151 +ALB C31 S SINGLE n 1.832 0.0100 1.832 0.0100 +ALB C32 N8 SINGLE n 1.379 0.0100 1.379 0.0100 +ALB C32 N9 SINGLE n 1.373 0.0185 1.373 0.0185 +ALB C32 O15 DOUBLE n 1.216 0.0113 1.216 0.0113 +ALB C33 C35 DOUBLE n 1.342 0.0100 1.342 0.0100 +ALB C33 N9 SINGLE n 1.369 0.0100 1.369 0.0100 +ALB C34 C35 SINGLE n 1.395 0.0200 1.395 0.0200 +ALB C34 N8 SINGLE n 1.384 0.0151 1.384 0.0151 +ALB C34 N11 DOUBLE n 1.363 0.0200 1.363 0.0200 +ALB C36 N8 SINGLE n 1.468 0.0107 1.468 0.0107 +ALB C37 N10 SINGLE n 1.329 0.0200 1.329 0.0200 +ALB C37 N11 SINGLE n 1.301 0.0200 1.301 0.0200 +ALB C37 O16 DOUBLE n 1.206 0.0148 1.206 0.0148 +ALB N3 O6 SINGLE n 1.298 0.0200 1.298 0.0200 +ALB N4 O7 SINGLE n 1.298 0.0200 1.298 0.0200 +ALB N5 O8 SINGLE n 1.298 0.0200 1.298 0.0200 +ALB C6 H6 SINGLE n 1.092 0.0100 0.995 0.0153 +ALB C7 H7 SINGLE n 1.092 0.0100 0.995 0.0153 +ALB C8 H8 SINGLE n 1.092 0.0100 0.991 0.0200 +ALB C9 H92 SINGLE n 1.092 0.0100 0.980 0.0200 +ALB C9 H91 SINGLE n 1.092 0.0100 0.980 0.0200 +ALB C10 H102 SINGLE n 1.092 0.0100 0.980 0.0200 +ALB C10 H101 SINGLE n 1.092 0.0100 0.980 0.0200 +ALB C11 H112 SINGLE n 1.092 0.0100 0.981 0.0141 +ALB C11 H111 SINGLE n 1.092 0.0100 0.981 0.0141 +ALB C12 H122 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C12 H121 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C13 H132 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C13 H131 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C14 H142 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C14 H141 SINGLE n 1.092 0.0100 0.982 0.0161 +ALB C15 H152 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C15 H151 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C16 H162 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C16 H161 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C17 H172 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C17 H171 SINGLE n 1.092 0.0100 0.965 0.0200 +ALB C18 H183 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C18 H182 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C18 H181 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C19 H193 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C19 H192 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C19 H191 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C20 H203 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C20 H202 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C20 H201 SINGLE n 1.092 0.0100 0.969 0.0173 +ALB C22 H22 SINGLE n 1.092 0.0100 0.999 0.0200 +ALB C23 H232 SINGLE n 1.092 0.0100 0.983 0.0200 +ALB C23 H231 SINGLE n 1.092 0.0100 0.983 0.0200 +ALB C25 H25 SINGLE n 1.092 0.0100 0.991 0.0200 +ALB C27 H27 SINGLE n 1.092 0.0100 0.992 0.0200 +ALB C28 H28 SINGLE n 1.092 0.0100 0.992 0.0200 +ALB C29 H29 SINGLE n 1.092 0.0100 0.988 0.0200 +ALB C30 H30 SINGLE n 1.092 0.0100 0.990 0.0156 +ALB C31 H31 SINGLE n 1.092 0.0100 0.988 0.0184 +ALB C33 H33 SINGLE n 1.085 0.0150 0.938 0.0200 +ALB C35 H35 SINGLE n 1.085 0.0150 0.939 0.0200 +ALB C36 H363 SINGLE n 1.092 0.0100 0.971 0.0200 +ALB C36 H362 SINGLE n 1.092 0.0100 0.971 0.0200 +ALB C36 H361 SINGLE n 1.092 0.0100 0.971 0.0200 +ALB N1 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +ALB N2 H2 SINGLE n 1.013 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C25 H25 107.986 1.50 +ALB N7 C25 H25 108.138 1.50 +ALB C25 C26 O12 117.277 3.00 +ALB C25 C26 O13 117.277 3.00 +ALB O12 C26 O13 125.447 1.50 +ALB C25 C27 C31 112.811 3.00 +ALB C25 C27 O14 109.260 3.00 +ALB C25 C27 H27 108.118 3.00 +ALB C31 C27 O14 109.381 3.00 +ALB C31 C27 H27 108.572 1.50 +ALB O14 C27 H27 108.513 1.50 +ALB C29 C28 C31 102.570 1.50 +ALB C29 C28 O18 112.059 3.00 +ALB C29 C28 H28 110.368 2.92 +ALB C31 C28 O18 110.822 3.00 +ALB C31 C28 H28 110.702 2.57 +ALB O18 C28 H28 110.239 3.00 +ALB C28 C29 C30 102.087 1.50 +ALB C28 C29 O17 112.059 3.00 +ALB C28 C29 H29 110.368 2.92 +ALB C30 C29 O17 110.776 3.00 +ALB C30 C29 H29 110.510 3.00 +ALB O17 C29 H29 110.239 3.00 +ALB C29 C30 S 106.697 3.00 +ALB C29 C30 N9 112.387 3.00 +ALB C29 C30 H30 110.010 2.80 +ALB S C30 N9 109.471 3.00 +ALB S C30 H30 108.102 1.85 +ALB N9 C30 H30 108.766 2.45 +ALB C27 C31 C28 115.746 1.88 +ALB C27 C31 S 111.664 3.00 +ALB C27 C31 H31 109.375 1.50 +ALB C28 C31 S 106.697 3.00 +ALB C28 C31 H31 109.169 1.50 +ALB S C31 H31 108.083 3.00 +ALB N8 C32 N9 119.328 3.00 +ALB N8 C32 O15 119.807 1.50 +ALB N9 C32 O15 120.865 1.50 +ALB C35 C33 N9 121.413 1.50 +ALB C35 C33 H33 119.727 1.50 +ALB N9 C33 H33 118.859 2.60 +ALB C35 C34 N8 117.774 1.50 +ALB C35 C34 N11 127.987 1.50 +ALB N8 C34 N11 114.239 1.50 +ALB C33 C35 C34 119.746 1.90 +ALB C33 C35 H35 120.655 1.50 +ALB C34 C35 H35 119.598 2.01 +ALB N8 C36 H363 109.444 1.50 +ALB N8 C36 H362 109.444 1.50 +ALB N8 C36 H361 109.444 1.50 +ALB H363 C36 H362 109.444 1.72 +ALB H363 C36 H361 109.444 1.72 +ALB H362 C36 H361 109.444 1.72 +ALB N10 C37 N11 115.358 3.00 +ALB N10 C37 O16 122.736 3.00 +ALB N11 C37 O16 121.906 1.50 +ALB C30 S C31 92.263 3.00 +ALB C2 N1 C6 121.281 2.58 +ALB C2 N1 H1 119.282 3.00 +ALB C6 N1 H1 119.437 1.59 +ALB C4 N2 C7 121.281 2.58 +ALB C4 N2 H2 119.282 3.00 +ALB C7 N2 H2 119.437 1.59 +ALB C1 N3 C15 122.479 3.00 +ALB C1 N3 O6 122.663 1.50 +ALB C15 N3 O6 114.858 2.93 +ALB C3 N4 C16 122.479 3.00 +ALB C3 N4 O7 122.663 1.50 +ALB C16 N4 O7 114.858 2.93 +ALB C5 N5 C17 122.479 3.00 +ALB C5 N5 O8 122.663 1.50 +ALB C17 N5 O8 114.858 2.93 +ALB C21 N6 C22 122.253 2.64 +ALB C21 N6 H6N 119.563 3.00 +ALB C22 N6 H6N 118.184 3.00 +ALB C24 N7 C25 121.846 2.97 +ALB C24 N7 H7N1 119.241 3.00 +ALB C25 N7 H7N1 118.913 3.00 +ALB C32 N8 C34 120.749 2.56 +ALB C32 N8 C36 118.396 1.50 +ALB C34 N8 C36 120.855 1.50 +ALB C30 N9 C32 119.505 3.00 +ALB C30 N9 C33 119.505 3.00 +ALB C32 N9 C33 120.989 1.50 +ALB C37 N10 H1N3 119.704 2.75 +ALB C37 N10 H1N2 119.704 2.75 +ALB H1N3 N10 H1N2 120.591 3.00 +ALB C34 N11 C37 118.521 1.50 +ALB C8 N12 H1N4 109.819 3.00 +ALB C8 N12 H1N5 109.819 3.00 +ALB C8 N12 H 109.819 3.00 +ALB H1N4 N12 H1N5 109.032 3.00 +ALB H1N4 N12 H 109.032 3.00 +ALB H1N5 N12 H 109.032 3.00 +ALB C23 O10 H10 108.539 3.00 +ALB C27 O14 H14 108.851 3.00 +ALB C29 O17 H17 109.120 3.00 +ALB C28 O18 H18 109.120 3.00 +ALB O8 FE O1 90.016 6.122 +ALB O8 FE O3 180.0 10.177 +ALB O8 FE O5 90.016 6.122 +ALB O8 FE O7 90.016 6.122 +ALB O8 FE O6 90.016 6.122 +ALB O1 FE O3 90.016 6.122 +ALB O1 FE O5 90.016 6.122 +ALB O1 FE O7 180.0 10.177 +ALB O1 FE O6 90.016 6.122 +ALB O3 FE O5 90.016 6.122 +ALB O3 FE O7 90.016 6.122 +ALB O3 FE O6 90.016 6.122 +ALB O5 FE O7 90.016 6.122 +ALB O5 FE O6 180.0 10.177 +ALB O7 FE O6 90.016 6.122 loop_ _chem_comp_tor.comp_id @@ -686,73 +824,75 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ALB CONST_1 O16 C37 N10 H1N3 0.000 0.000 0 -ALB CONST_2 O16 C37 N11 C34 180.000 0.000 0 -ALB CONST_3 C37 N11 C34 C35 5.505 0.000 0 -ALB CONST_4 N11 C34 N8 C36 0.000 0.000 0 -ALB var_1 C34 N8 C36 H363 149.755 20.000 1 -ALB CONST_5 N11 C34 C35 C33 180.000 0.000 0 -ALB CONST_6 C34 C35 C33 N9 0.000 0.000 0 -ALB CONST_7 C35 C33 N9 C30 180.000 0.000 0 -ALB CONST_8 C33 N9 C32 O15 180.000 0.000 0 -ALB CONST_9 N9 C32 N8 C34 0.000 0.000 0 -ALB var_2 C33 N9 C30 S 60.215 20.000 1 -ALB var_3 N9 C30 C29 O17 30.000 20.000 3 -ALB var_4 C30 C29 O17 H17 -174.353 20.000 1 -ALB var_5 N9 C30 S C31 -150.000 20.000 1 -ALB var_6 C30 S C31 C27 150.000 20.000 1 -ALB var_7 S C31 C28 O18 -150.000 20.000 3 -ALB var_8 C31 C28 C29 C30 0.000 20.000 3 -ALB var_9 C31 C28 O18 H18 -179.988 20.000 1 -ALB var_10 S C31 C27 C25 66.433 20.000 3 -ALB var_11 C31 C27 O14 H14 -60.018 20.000 1 -ALB var_12 C31 C27 C25 N7 60.028 20.000 3 -ALB var_13 C27 C25 C26 O12 60.004 20.000 3 -ALB var_14 C27 C25 N7 C24 -155.003 20.000 3 -ALB CONST_10 C25 N7 C24 C22 180.000 0.000 0 -ALB var_15 N7 C24 C22 N6 179.980 20.000 3 -ALB var_16 C24 C22 C23 O10 -55.021 20.000 3 -ALB var_17 C22 C23 O10 H10 179.987 20.000 1 -ALB var_18 C24 C22 N6 C21 -155.059 20.000 3 -ALB CONST_11 C22 N6 C21 C6 180.000 0.000 0 -ALB var_19 N6 C21 C6 C9 -75.651 20.000 3 -ALB var_20 C21 C6 N1 C2 43.780 20.000 3 -ALB CONST_12 C6 N1 C2 O2 0.000 0.000 0 -ALB var_21 N1 C2 C7 C10 -155.759 20.000 3 -ALB var_22 C21 C6 C9 C12 -42.754 20.000 3 -ALB var_23 C6 C9 C12 C15 -159.618 20.000 3 -ALB var_24 C9 C12 C15 N3 93.554 20.000 3 -ALB var_25 C12 C15 N3 O6 98.090 20.000 1 -ALB var_26 C15 N3 O6 FE -150.000 20.000 1 -ALB var_27 N3 O6 FE O1 0.000 20.000 1 -ALB var_28 C1 O1 FE O6 0.000 20.000 1 -ALB var_29 FE O1 C1 C19 180.000 20.000 1 -ALB CONST_13 O1 C1 N3 C15 150.000 0.000 0 -ALB var_30 O1 C1 C19 H193 -29.949 20.000 1 -ALB var_31 C3 O3 FE O7 0.000 20.000 1 -ALB var_32 FE O3 C3 C18 180.000 20.000 1 -ALB CONST_14 O3 C3 N4 O7 30.000 0.000 0 -ALB var_33 O3 C3 C18 H183 60.457 20.000 1 -ALB var_34 C5 O5 FE O8 0.000 20.000 1 -ALB var_35 FE O5 C5 C20 180.000 20.000 1 -ALB CONST_15 O5 C5 N5 O8 0.000 0.000 0 -ALB var_36 O5 C5 C20 H203 60.698 20.000 1 -ALB var_37 N5 O8 FE O5 0.000 20.000 1 -ALB var_38 FE O8 N5 C17 150.000 20.000 1 -ALB var_39 O8 N5 C17 C14 -64.340 20.000 1 -ALB var_40 N5 C17 C14 C11 76.836 20.000 3 -ALB var_41 C17 C14 C11 C8 -161.568 20.000 3 -ALB var_42 C14 C11 C8 N12 62.112 20.000 3 -ALB var_43 C11 C8 N12 H1N4 -179.973 20.000 1 -ALB var_44 N4 O7 FE O3 0.000 20.000 1 -ALB var_45 FE O7 N4 C16 150.000 20.000 1 -ALB var_46 O7 N4 C16 C13 -1.658 20.000 1 -ALB var_47 N4 C16 C13 C10 -49.467 20.000 3 -ALB var_48 C16 C13 C10 C7 149.086 20.000 3 -ALB var_49 C13 C10 C7 N2 161.313 20.000 3 -ALB var_50 C10 C7 N2 C4 8.913 20.000 3 -ALB CONST_16 C7 N2 C4 O4 180.000 0.000 0 -ALB var_51 N2 C4 C8 C11 -105.163 20.000 3 +ALB sp2_sp3_1 N3 C1 C19 H193 0.000 20.0 6 +ALB sp2_sp2_21 C19 C1 N3 C15 180.000 5.0 2 +ALB sp2_sp2_24 O1 C1 N3 O6 180.000 5.0 2 +ALB sp3_sp3_79 C8 C11 C14 C17 180.000 10.0 3 +ALB sp3_sp3_88 C9 C12 C15 N3 180.000 10.0 3 +ALB sp3_sp3_97 C10 C13 C16 N4 180.000 10.0 3 +ALB sp3_sp3_106 C11 C14 C17 N5 180.000 10.0 3 +ALB sp2_sp3_50 C1 N3 C15 C12 120.000 20.0 6 +ALB sp2_sp3_56 C3 N4 C16 C13 120.000 20.0 6 +ALB sp2_sp3_62 C5 N5 C17 C14 120.000 20.0 6 +ALB sp2_sp2_25 C7 C2 N1 C6 180.000 5.0 2 +ALB sp2_sp2_28 O2 C2 N1 H1 180.000 5.0 2 +ALB sp2_sp3_7 N1 C2 C7 C10 0.000 20.0 6 +ALB sp2_sp2_41 C6 C21 N6 C22 180.000 5.0 2 +ALB sp2_sp2_44 O9 C21 N6 H6N 180.000 5.0 2 +ALB sp3_sp3_115 C24 C22 C23 O10 180.000 10.0 3 +ALB sp2_sp3_67 N7 C24 C22 C23 0.000 20.0 6 +ALB sp2_sp3_73 C21 N6 C22 C23 0.000 20.0 6 +ALB sp3_sp3_124 C22 C23 O10 H10 180.000 10.0 3 +ALB sp2_sp2_45 C22 C24 N7 C25 180.000 5.0 2 +ALB sp2_sp2_48 O11 C24 N7 H7N1 180.000 5.0 2 +ALB sp2_sp3_79 O12 C26 C25 C27 0.000 20.0 6 +ALB sp3_sp3_128 C26 C25 C27 O14 -60.000 10.0 3 +ALB sp2_sp3_85 C24 N7 C25 C26 0.000 20.0 6 +ALB sp3_sp3_136 C25 C27 C31 C28 180.000 10.0 3 +ALB sp3_sp3_145 C25 C27 O14 H14 180.000 10.0 3 +ALB sp3_sp3_5 O18 C28 C29 O17 60.000 10.0 3 +ALB sp3_sp3_152 O18 C28 C31 C27 180.000 10.0 3 +ALB sp3_sp3_157 C29 C28 O18 H18 180.000 10.0 3 +ALB sp3_sp3_13 O17 C29 C30 S 180.000 10.0 3 +ALB sp3_sp3_160 C28 C29 O17 H17 180.000 10.0 3 +ALB sp3_sp3_19 C29 C30 S C31 60.000 10.0 3 +ALB sp2_sp3_91 C32 N9 C30 C29 150.000 20.0 6 +ALB sp2_sp3_13 N4 C3 C18 H183 0.000 20.0 6 +ALB sp2_sp2_29 C18 C3 N4 C16 180.000 5.0 2 +ALB sp2_sp2_32 O3 C3 N4 O7 180.000 5.0 2 +ALB sp3_sp3_23 C27 C31 S C30 180.000 10.0 3 +ALB sp2_sp2_1 N9 C32 N8 C34 0.000 5.0 1 +ALB sp2_sp2_4 O15 C32 N8 C36 0.000 5.0 1 +ALB sp2_sp2_49 N8 C32 N9 C33 0.000 5.0 1 +ALB sp2_sp2_52 O15 C32 N9 C30 0.000 5.0 1 +ALB sp2_sp2_13 N9 C33 C35 C34 0.000 5.0 1 +ALB sp2_sp2_16 H33 C33 C35 H35 0.000 5.0 1 +ALB sp2_sp2_17 C35 C33 N9 C32 0.000 5.0 1 +ALB sp2_sp2_20 H33 C33 N9 C30 0.000 5.0 1 +ALB sp2_sp2_9 N8 C34 C35 C33 0.000 5.0 1 +ALB sp2_sp2_12 N11 C34 C35 H35 0.000 5.0 1 +ALB sp2_sp2_5 C35 C34 N8 C32 0.000 5.0 1 +ALB sp2_sp2_8 N11 C34 N8 C36 0.000 5.0 1 +ALB sp2_sp2_53 C35 C34 N11 C37 180.000 5.0 2 +ALB sp2_sp3_97 C32 N8 C36 H363 150.000 20.0 6 +ALB sp2_sp2_55 N11 C37 N10 H1N3 180.000 5.0 2 +ALB sp2_sp2_58 O16 C37 N10 H1N2 180.000 5.0 2 +ALB sp2_sp2_59 N10 C37 N11 C34 180.000 5.0 2 +ALB sp2_sp2_33 C8 C4 N2 C7 180.000 5.0 2 +ALB sp2_sp2_36 O4 C4 N2 H2 180.000 5.0 2 +ALB sp2_sp3_19 N2 C4 C8 C11 0.000 20.0 6 +ALB sp2_sp3_25 N5 C5 C20 H203 0.000 20.0 6 +ALB sp2_sp2_37 C20 C5 N5 C17 180.000 5.0 2 +ALB sp2_sp2_40 O5 C5 N5 O8 180.000 5.0 2 +ALB sp2_sp3_31 N6 C21 C6 C9 0.000 20.0 6 +ALB sp2_sp3_37 C2 N1 C6 C9 0.000 20.0 6 +ALB sp3_sp3_25 C21 C6 C9 C12 180.000 10.0 3 +ALB sp2_sp3_43 C4 N2 C7 C2 0.000 20.0 6 +ALB sp3_sp3_34 C13 C10 C7 C2 180.000 10.0 3 +ALB sp3_sp3_43 C14 C11 C8 C4 180.000 10.0 3 +ALB sp3_sp3_52 C4 C8 N12 H1N4 180.000 10.0 3 +ALB sp3_sp3_61 C15 C12 C9 C6 180.000 10.0 3 +ALB sp3_sp3_70 C7 C10 C13 C16 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -762,116 +902,145 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -ALB chir_01 C6 C9 C21 N1 negativ . . . . . -ALB chir_02 C7 C2 C10 N2 negativ . . . . . -ALB chir_03 C8 C4 C11 N12 negativ . . . . . -ALB chir_04 C22 C23 C24 N6 negativ . . . . . -ALB chir_05 C25 C26 C27 N7 negativ . . . . . -ALB chir_06 C27 C25 C31 O14 positiv . . . . . -ALB chir_07 C28 C29 C31 O18 negativ . . . . . -ALB chir_08 C29 C28 C30 O17 negativ . . . . . -ALB chir_09 C30 C29 S N9 negativ . . . . . -ALB chir_10 C31 C27 C28 S positiv . . . . . -ALB chir_11 FE O6 O8 O3 cross4 O7 O1 O5 . . +ALB chir_1 C6 N1 C21 C9 positive +ALB chir_2 C7 N2 C2 C10 negative +ALB chir_3 C8 N12 C4 C11 negative +ALB chir_4 C22 N6 C24 C23 positive +ALB chir_5 C25 N7 C26 C27 negative +ALB chir_6 C27 O14 C31 C25 negative +ALB chir_7 C28 O18 C31 C29 positive +ALB chir_8 C29 O17 C30 C28 positive +ALB chir_9 C30 S N9 C29 negative +ALB chir_10 C31 S C28 C27 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ALB plan-1 C1 0.020 -ALB plan-1 C19 0.020 -ALB plan-1 N3 0.020 -ALB plan-1 O1 0.020 -ALB plan-2 C2 0.020 -ALB plan-2 C7 0.020 -ALB plan-2 N1 0.020 -ALB plan-2 O2 0.020 -ALB plan-2 H1 0.020 -ALB plan-3 C3 0.020 -ALB plan-3 C18 0.020 -ALB plan-3 N4 0.020 -ALB plan-3 O3 0.020 -ALB plan-4 C4 0.020 -ALB plan-4 C8 0.020 -ALB plan-4 N2 0.020 -ALB plan-4 O4 0.020 -ALB plan-4 H2 0.020 -ALB plan-5 C5 0.020 -ALB plan-5 C20 0.020 -ALB plan-5 N5 0.020 -ALB plan-5 O5 0.020 -ALB plan-6 C21 0.020 -ALB plan-6 C6 0.020 -ALB plan-6 N6 0.020 -ALB plan-6 O9 0.020 -ALB plan-6 H6N 0.020 -ALB plan-7 C24 0.020 -ALB plan-7 C22 0.020 -ALB plan-7 N7 0.020 -ALB plan-7 O11 0.020 -ALB plan-7 H7N1 0.020 -ALB plan-8 C26 0.020 -ALB plan-8 C25 0.020 -ALB plan-8 O12 0.020 -ALB plan-8 O13 0.020 -ALB plan-9 C32 0.020 -ALB plan-9 N8 0.020 -ALB plan-9 N9 0.020 -ALB plan-9 O15 0.020 -ALB plan-9 C33 0.020 -ALB plan-9 C34 0.020 -ALB plan-9 C35 0.020 -ALB plan-9 H33 0.020 -ALB plan-9 N11 0.020 -ALB plan-9 H35 0.020 -ALB plan-9 C36 0.020 -ALB plan-9 C30 0.020 -ALB plan-9 C37 0.020 -ALB plan-10 C37 0.020 -ALB plan-10 N10 0.020 -ALB plan-10 N11 0.020 -ALB plan-10 O16 0.020 -ALB plan-10 H1N2 0.020 -ALB plan-10 H1N3 0.020 -ALB plan-11 N1 0.020 -ALB plan-11 C2 0.020 -ALB plan-11 C6 0.020 -ALB plan-11 H1 0.020 -ALB plan-12 N2 0.020 -ALB plan-12 C4 0.020 -ALB plan-12 C7 0.020 -ALB plan-12 H2 0.020 -ALB plan-13 N3 0.020 -ALB plan-13 C1 0.020 -ALB plan-13 C15 0.020 -ALB plan-13 O6 0.020 -ALB plan-14 N4 0.020 -ALB plan-14 C3 0.020 -ALB plan-14 C16 0.020 -ALB plan-14 O7 0.020 -ALB plan-15 N5 0.020 -ALB plan-15 C5 0.020 -ALB plan-15 C17 0.020 -ALB plan-15 O8 0.020 -ALB plan-16 N6 0.020 -ALB plan-16 C21 0.020 -ALB plan-16 C22 0.020 -ALB plan-16 H6N 0.020 -ALB plan-17 N7 0.020 -ALB plan-17 C24 0.020 -ALB plan-17 C25 0.020 -ALB plan-17 H7N1 0.020 -ALB plan-18 N10 0.020 -ALB plan-18 C37 0.020 -ALB plan-18 H1N3 0.020 -ALB plan-18 H1N2 0.020 -ALB plan-19 N12 0.020 -ALB plan-19 C8 0.020 -ALB plan-19 H1N4 0.020 -ALB plan-19 H1N5 0.020 +ALB plan-1 C1 0.020 +ALB plan-1 C19 0.020 +ALB plan-1 N3 0.020 +ALB plan-1 O1 0.020 +ALB plan-2 C2 0.020 +ALB plan-2 C7 0.020 +ALB plan-2 N1 0.020 +ALB plan-2 O2 0.020 +ALB plan-3 C18 0.020 +ALB plan-3 C3 0.020 +ALB plan-3 N4 0.020 +ALB plan-3 O3 0.020 +ALB plan-4 C4 0.020 +ALB plan-4 C8 0.020 +ALB plan-4 N2 0.020 +ALB plan-4 O4 0.020 +ALB plan-5 C20 0.020 +ALB plan-5 C5 0.020 +ALB plan-5 N5 0.020 +ALB plan-5 O5 0.020 +ALB plan-6 C21 0.020 +ALB plan-6 C6 0.020 +ALB plan-6 N6 0.020 +ALB plan-6 O9 0.020 +ALB plan-7 C22 0.020 +ALB plan-7 C24 0.020 +ALB plan-7 N7 0.020 +ALB plan-7 O11 0.020 +ALB plan-8 C25 0.020 +ALB plan-8 C26 0.020 +ALB plan-8 O12 0.020 +ALB plan-8 O13 0.020 +ALB plan-9 C32 0.020 +ALB plan-9 N8 0.020 +ALB plan-9 N9 0.020 +ALB plan-9 O15 0.020 +ALB plan-10 C33 0.020 +ALB plan-10 C35 0.020 +ALB plan-10 H33 0.020 +ALB plan-10 N9 0.020 +ALB plan-11 C34 0.020 +ALB plan-11 C35 0.020 +ALB plan-11 N11 0.020 +ALB plan-11 N8 0.020 +ALB plan-12 C33 0.020 +ALB plan-12 C34 0.020 +ALB plan-12 C35 0.020 +ALB plan-12 H35 0.020 +ALB plan-13 C37 0.020 +ALB plan-13 N10 0.020 +ALB plan-13 N11 0.020 +ALB plan-13 O16 0.020 +ALB plan-14 C2 0.020 +ALB plan-14 C6 0.020 +ALB plan-14 H1 0.020 +ALB plan-14 N1 0.020 +ALB plan-15 C4 0.020 +ALB plan-15 C7 0.020 +ALB plan-15 H2 0.020 +ALB plan-15 N2 0.020 +ALB plan-16 C1 0.020 +ALB plan-16 C15 0.020 +ALB plan-16 N3 0.020 +ALB plan-16 O6 0.020 +ALB plan-17 C16 0.020 +ALB plan-17 C3 0.020 +ALB plan-17 N4 0.020 +ALB plan-17 O7 0.020 +ALB plan-18 C17 0.020 +ALB plan-18 C5 0.020 +ALB plan-18 N5 0.020 +ALB plan-18 O8 0.020 +ALB plan-19 C21 0.020 +ALB plan-19 C22 0.020 +ALB plan-19 H6N 0.020 +ALB plan-19 N6 0.020 +ALB plan-20 C24 0.020 +ALB plan-20 C25 0.020 +ALB plan-20 H7N1 0.020 +ALB plan-20 N7 0.020 +ALB plan-21 C32 0.020 +ALB plan-21 C34 0.020 +ALB plan-21 C36 0.020 +ALB plan-21 N8 0.020 +ALB plan-22 C30 0.020 +ALB plan-22 C32 0.020 +ALB plan-22 C33 0.020 +ALB plan-22 N9 0.020 +ALB plan-23 C37 0.020 +ALB plan-23 H1N2 0.020 +ALB plan-23 H1N3 0.020 +ALB plan-23 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ALB ring-1 C28 NO +ALB ring-1 C29 NO +ALB ring-1 C30 NO +ALB ring-1 C31 NO +ALB ring-1 S NO +ALB ring-2 C32 NO +ALB ring-2 C33 NO +ALB ring-2 C34 NO +ALB ring-2 C35 NO +ALB ring-2 N8 NO +ALB ring-2 N9 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ALB acedrg 289 "dictionary generator" +ALB acedrg_database 12 "data source" +ALB rdkit 2019.09.1 "Chemoinformatics tool" +ALB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ALB servalcat 0.4.62 'optimization tool' diff --git a/a/ALF.cif b/a/ALF.cif index 18591f6915..821e47c991 100644 --- a/a/ALF.cif +++ b/a/ALF.cif @@ -7,49 +7,260 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ALF ALF 'TETRAFLUOROALUMINATE ION ' NON-POLYMER 5 5 . +ALF ALF alf NON-POLYMER 1 1 '.' data_comp_ALF +_chem_comp.id ALF +_chem_comp.name "TETRAFLUOROALUMINATE ION" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAI +_chem_comp.formula "Al F4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -1 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 102.975 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code ALF +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 1TAD +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -ALF F4 F F 0.000 0.000 0.000 0.000 -ALF AL AL AL -1.000 -1.200 0.787 -1.068 -ALF F1 F F 0.000 0.113 1.216 -2.188 -ALF F2 F F 0.000 -2.512 0.364 0.102 -ALF F3 F F 0.000 -2.393 1.581 -2.144 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -ALF F4 n/a AL START -ALF AL F4 F3 . -ALF F1 AL . . -ALF F2 AL . . -ALF F3 AL . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +ALF AL AL AL AL -1 0 N N N N N N 7.392 68.829 74.609 AL ALF 1 +ALF F1 F1 F F 0 1 N N N N N N 8.574 70.028 75.184 F1 ALF 2 +ALF F2 F2 F F 0 1 N N N N N N 6.161 67.636 74.036 F2 ALF 3 +ALF F3 F3 F F 0 1 N N N N N N 8.325 68.619 73.094 F3 ALF 4 +ALF F4 F4 F F 0 1 N N N N N N 6.468 69.049 76.125 F4 ALF 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ALF F1 AL single 1.800 0.020 1.800 0.020 -ALF F2 AL single 1.800 0.020 1.800 0.020 -ALF F3 AL single 1.800 0.020 1.800 0.020 -ALF AL F4 single 1.800 0.020 1.800 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +ALF AL F1 SING N N 1 1.82 0.05 1.82 0.05 +ALF AL F2 SING N N 2 1.82 0.05 1.82 0.05 +ALF AL F3 SING N N 3 1.82 0.05 1.82 0.05 +ALF AL F4 SING N N 4 1.82 0.05 1.82 0.05 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +ALF SMILES ACDLabs 10.04 F[Al-](F)(F)F +ALF SMILES_CANONICAL CACTVS 3.341 F[Al-](F)(F)F +ALF SMILES CACTVS 3.341 F[Al-](F)(F)F +ALF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 F[Al-](F)(F)F +ALF SMILES "OpenEye OEToolkits" 1.5.0 F[Al-](F)(F)F +ALF InChI InChI 1.03 InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4 +ALF InChIKey InChI 1.03 UYOMQIYKOOHAMK-UHFFFAOYSA-J + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +ALF "SYSTEMATIC NAME" ACDLabs 10.04 tetrafluoroaluminate(1-) +ALF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrafluoroaluminum + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +ALF 'Create component' 1999-07-08 EBI +ALF 'Modify descriptor' 2011-06-04 RCSB + +_pdbe_chem_comp_drugbank_details.comp_id ALF +_pdbe_chem_comp_drugbank_details.drugbank_id DB04444 +_pdbe_chem_comp_drugbank_details.type 'small molecule' +_pdbe_chem_comp_drugbank_details.name 'Tetrafluoroaluminate Ion' +_pdbe_chem_comp_drugbank_details.description ? +_pdbe_chem_comp_drugbank_details.cas_number 21340-02-3 +_pdbe_chem_comp_drugbank_details.mechanism_of_action ? + +loop_ +_pdbe_chem_comp_synonyms.comp_id +_pdbe_chem_comp_synonyms.name +_pdbe_chem_comp_synonyms.provenance +_pdbe_chem_comp_synonyms.type +ALF 'Tetrafluoroaluminate anion' DrugBank ? +ALF 'tetrafluoroaluminate(1−)' DrugBank ? + +_pdbe_chem_comp_drugbank_classification.comp_id ALF +_pdbe_chem_comp_drugbank_classification.drugbank_id DB04444 +_pdbe_chem_comp_drugbank_classification.parent 'Post-transition metal fluorides' +_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds' +_pdbe_chem_comp_drugbank_classification.class 'Post-transition metal salts' +_pdbe_chem_comp_drugbank_classification.superclass 'Mixed metal/non-metal compounds' +_pdbe_chem_comp_drugbank_classification.description +'This compound belongs to the class of inorganic compounds known as post-transition metal fluorides. These are inorganic compounds in which the largest halogen atom is fluorine, and the heaviest metal atom is a post-transition metal.' + +loop_ +_pdbe_chem_comp_drugbank_targets.comp_id +_pdbe_chem_comp_drugbank_targets.drugbank_id +_pdbe_chem_comp_drugbank_targets.name +_pdbe_chem_comp_drugbank_targets.organism +_pdbe_chem_comp_drugbank_targets.uniprot_id +_pdbe_chem_comp_drugbank_targets.pharmacologically_active +_pdbe_chem_comp_drugbank_targets.ordinal +ALF DB04444 Myosin-14 Humans Q7Z406 unknown 1 +ALF DB04444 'Protein RecA' 'Mycobacterium paratuberculosis (strain ATCC BAA-968 / K-10)' P62219 unknown 2 +ALF DB04444 'Acetylglutamate kinase' 'Escherichia coli (strain K12)' P0A6C8 unknown 3 +ALF DB04444 'Guanine nucleotide-binding protein G(i) subunit alpha-1' Humans P63096 unknown 4 +ALF DB04444 'Sarcoplasmic/endoplasmic reticulum calcium ATPase 1' Humans O14983 unknown 5 +ALF DB04444 'Guanine nucleotide-binding protein G(t) subunit alpha-1' Humans P11488 unknown 6 +ALF DB04444 'UMP-CMP kinase' Humans P30085 unknown 7 +ALF DB04444 Myosin-11 Humans P35749 unknown 8 +ALF DB04444 Ribokinase 'Escherichia coli (strain K12)' P0A9J6 unknown 9 + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +ALF AL Al 1.299 1.500 1 +ALF F1 F 2.598 2.250 2 +ALF F2 F 0.000 2.250 3 +ALF F3 F 1.299 0.000 4 +ALF F4 F 0.924 5.250 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +ALF AL F1 SINGLE NONE 1 +ALF AL F2 SINGLE NONE 2 +ALF AL F3 SINGLE NONE 3 +ALF AL F4 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id ALF +_pdbe_chem_comp_rdkit_properties.exactmw 102.976 +_pdbe_chem_comp_rdkit_properties.amw 102.974 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 29.990 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.300 +_pdbe_chem_comp_rdkit_properties.CrippenMR 10.186 +_pdbe_chem_comp_rdkit_properties.chi0v 3.244 +_pdbe_chem_comp_rdkit_properties.chi1v 2.619 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.089 +_pdbe_chem_comp_rdkit_properties.chi1n 0.873 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.252 +_pdbe_chem_comp_rdkit_properties.kappa1 5.252 +_pdbe_chem_comp_rdkit_properties.kappa2 1.151 +_pdbe_chem_comp_rdkit_properties.kappa3 338.491 +_pdbe_chem_comp_rdkit_properties.Phi 1.209 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +ALF UniChem DrugBank DB04444 +ALF UniChem PDBe ALF +ALF UniChem ChEBI 30111 +ALF UniChem SureChEMBL SCHEMBL907555 +ALF UniChem PubChem 118797887 +ALF UniChem Nikkaji J1.932.105C +ALF UniChem 'EPA CompTox Dashboard' DTXSID80175609 +ALF UniChem BRENDA 125023 +ALF UniChem BRENDA 16638 +ALF UniChem 'Probes And Drugs' PD039125 +ALF UniChem ACTor 21340-02-3 +ALF UniChem PubChem 5311325 +ALF UniChem PubChem 91866986 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +ALF AL -0.000 -0.000 0.000 ETKDGv3 1 +ALF F1 1.576 -0.097 -0.865 ETKDGv3 2 +ALF F2 -0.374 1.721 0.375 ETKDGv3 3 +ALF F3 -1.300 -0.684 -1.042 ETKDGv3 4 +ALF F4 0.098 -0.941 1.533 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +269,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ALF F4 AL F1 90.000 3.000 -ALF F4 AL F2 90.000 3.000 -ALF F4 AL F3 180.000 3.000 -ALF F1 AL F2 180.000 3.000 -ALF F1 AL F3 90.000 3.000 -ALF F2 AL F3 90.000 3.000 +ALF F1 AL F2 180.0 5.0 +ALF F1 AL F3 90.0 5.0 +ALF F1 AL F4 90.0 5.0 +ALF F2 AL F3 90.0 5.0 +ALF F2 AL F4 90.0 5.0 +ALF F3 AL F4 180.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ALF chir_01 AL F4 F3 F1 cross2 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ALF servalcat 0.4.62 'optimization tool' diff --git a/a/AMS.cif b/a/AMS.cif index 114c9cf16f..053025b8a1 100644 --- a/a/AMS.cif +++ b/a/AMS.cif @@ -7,37 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AMS AMS '3-MERCURI-4-AMINOBENZENESULFONAMIDE ' NON-POLYMER 19 12 . +AMS AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE NON-POLYMER 18 11 . data_comp_AMS + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AMS O2 O OS 0.000 0.000 0.000 0.000 -AMS S1 S ST 0.000 -0.934 0.404 0.990 -AMS O1 O OS 0.000 -1.061 -0.168 2.285 -AMS N1 N NH2 0.000 -0.658 2.017 1.237 -AMS HN12 H H 0.000 -1.351 2.713 0.965 -AMS HN11 H H 0.000 0.209 2.339 1.663 -AMS C1 C CR6 0.000 -2.523 0.250 0.242 -AMS C6 C CR16 0.000 -2.641 0.269 -1.136 -AMS H6 H H 0.000 -1.758 0.382 -1.753 -AMS C5 C CR16 0.000 -3.883 0.146 -1.725 -AMS H5 H H 0.000 -3.975 0.160 -2.804 -AMS C4 C CR6 0.000 -5.015 0.005 -0.933 -AMS N2 N NH2 0.000 -6.273 -0.118 -1.526 -AMS HN22 H H 0.000 -6.374 -0.106 -2.539 -AMS HN21 H H 0.000 -7.109 -0.223 -0.955 -AMS C3 C CR6 0.000 -4.893 -0.007 0.450 -AMS HG HG HG 0.000 -6.601 -0.222 1.653 -AMS C2 C CR16 0.000 -3.648 0.109 1.033 -AMS H2 H H 0.000 -3.551 0.091 2.112 +AMS HG HG HG HG 1.00 -3.024 1.892 11.919 +AMS C1 C1 C CR6 0 -5.367 2.314 15.413 +AMS C2 C2 C CR16 0 -4.541 1.898 14.381 +AMS C3 C3 C CR6 -1 -4.265 2.742 13.313 +AMS C4 C4 C CR6 0 -4.817 4.016 13.280 +AMS C5 C5 C CR16 0 -5.644 4.440 14.315 +AMS C6 C6 C CR16 0 -5.911 3.592 15.371 +AMS S1 S1 S S3 0 -5.709 1.231 16.770 +AMS O1 O1 O O 0 -6.995 1.568 17.286 +AMS O2 O2 O O 0 -4.582 1.281 17.642 +AMS N1 N1 N N32 0 -5.809 -0.269 16.217 +AMS N2 N2 N NH2 0 -4.543 4.822 12.244 +AMS H2 H2 H H 0 -4.172 1.031 14.415 +AMS H5 H5 H H 0 -6.023 5.302 14.300 +AMS H6 H6 H H 0 -6.469 3.883 16.065 +AMS HN11 HN11 H H 0 -6.014 -0.843 16.824 +AMS HN12 HN12 H H 0 -6.241 -0.332 15.476 +AMS HN21 HN21 H H 0 -4.019 4.551 11.589 +AMS HN22 HN22 H H 0 -4.880 5.636 12.197 loop_ _chem_comp_tree.comp_id @@ -45,55 +47,79 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AMS O2 n/a S1 START -AMS S1 O2 C1 . -AMS O1 S1 . . -AMS N1 S1 HN11 . -AMS HN12 N1 . . -AMS HN11 N1 . . -AMS C1 S1 C6 . -AMS C6 C1 C5 . -AMS H6 C6 . . -AMS C5 C6 C4 . -AMS H5 C5 . . -AMS C4 C5 C3 . -AMS N2 C4 HN21 . -AMS HN22 N2 . . -AMS HN21 N2 . . -AMS C3 C4 C2 . -AMS HG C3 . . -AMS C2 C3 H2 . -AMS H2 C2 . END -AMS C1 C2 . ADD +AMS O2 n/a S1 START +AMS S1 O2 C1 . +AMS O1 S1 . . +AMS N1 S1 HN11 . +AMS HN12 N1 . . +AMS HN11 N1 . . +AMS C1 S1 C6 . +AMS C6 C1 C5 . +AMS H6 C6 . . +AMS C5 C6 C4 . +AMS H5 C5 . . +AMS C4 C5 C3 . +AMS N2 C4 HN21 . +AMS HN22 N2 . . +AMS HN21 N2 . . +AMS C3 C4 C2 . +AMS HG C3 . . +AMS C2 C3 H2 . +AMS H2 C2 . END +AMS C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AMS C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>} +AMS C2 C[6a](C[6a]C[6a]S)(C[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +AMS C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +AMS C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(NHH){1|C<3>,2|H<1>} +AMS C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|S<4>} +AMS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|H<1>,1|N<3>} +AMS S1 S(C[6a]C[6a]2)(NHH)(O)2 +AMS O1 O(SC[6a]NO) +AMS O2 O(SC[6a]NO) +AMS N1 N(SC[6a]OO)(H)2 +AMS N2 N(C[6a]C[6a]2)(H)2 +AMS H2 H(C[6a]C[6a]2) +AMS H5 H(C[6a]C[6a]2) +AMS H6 H(C[6a]C[6a]2) +AMS HN11 H(NHS) +AMS HN12 H(NHS) +AMS HN21 H(NC[6a]H) +AMS HN22 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AMS C1 C2 double 1.390 0.020 1.390 0.020 -AMS C6 C1 single 1.390 0.020 1.390 0.020 -AMS C1 S1 single 1.595 0.020 1.595 0.020 -AMS C2 C3 single 1.390 0.020 1.390 0.020 -AMS H2 C2 single 1.082 0.013 0.975 0.010 -AMS C3 C4 double 1.487 0.020 1.487 0.020 -AMS HG C3 single 2.295 0.020 2.295 0.020 -AMS C4 C5 single 1.390 0.020 1.390 0.020 -AMS N2 C4 single 1.355 0.020 1.355 0.020 -AMS C5 C6 double 1.390 0.020 1.390 0.020 -AMS H5 C5 single 1.082 0.013 0.975 0.010 -AMS H6 C6 single 1.082 0.013 0.975 0.010 -AMS O1 S1 double 1.436 0.020 1.436 0.020 -AMS S1 O2 double 1.436 0.020 1.436 0.020 -AMS N1 S1 single 1.600 0.020 1.600 0.020 -AMS HN11 N1 single 1.036 0.016 0.914 0.007 -AMS HN12 N1 single 1.036 0.016 0.914 0.007 -AMS HN21 N2 single 1.016 0.010 0.899 0.007 -AMS HN22 N2 single 1.016 0.010 0.899 0.007 +AMS C3 HG SING n 2.05 0.2 2.05 0.2 +AMS C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +AMS C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +AMS C1 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +AMS C2 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +AMS C3 C4 DOUBLE y 1.391 0.0200 1.391 0.0200 +AMS C4 C5 SINGLE y 1.390 0.0140 1.390 0.0140 +AMS C4 N2 SINGLE n 1.335 0.0136 1.335 0.0136 +AMS C5 C6 DOUBLE y 1.380 0.0100 1.380 0.0100 +AMS S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +AMS S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +AMS S1 N1 SINGLE n 1.602 0.0108 1.602 0.0108 +AMS C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +AMS C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +AMS C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +AMS N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +AMS N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +AMS N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 +AMS N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -102,36 +128,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AMS O2 S1 O1 109.500 3.000 -AMS O2 S1 N1 109.500 3.000 -AMS O2 S1 C1 109.500 3.000 -AMS O1 S1 N1 109.500 3.000 -AMS O1 S1 C1 109.500 3.000 -AMS N1 S1 C1 109.500 3.000 -AMS S1 N1 HN12 120.000 3.000 -AMS S1 N1 HN11 120.000 3.000 -AMS HN12 N1 HN11 120.000 3.000 -AMS S1 C1 C6 120.000 3.000 -AMS S1 C1 C2 120.000 3.000 -AMS C6 C1 C2 120.000 3.000 -AMS C1 C6 H6 120.000 3.000 -AMS C1 C6 C5 120.000 3.000 -AMS H6 C6 C5 120.000 3.000 -AMS C6 C5 H5 120.000 3.000 -AMS C6 C5 C4 120.000 3.000 -AMS H5 C5 C4 120.000 3.000 -AMS C5 C4 N2 120.000 3.000 -AMS C5 C4 C3 120.000 3.000 -AMS N2 C4 C3 120.000 3.000 -AMS C4 N2 HN22 120.000 3.000 -AMS C4 N2 HN21 120.000 3.000 -AMS HN22 N2 HN21 120.000 3.000 -AMS C4 C3 HG 120.000 3.000 -AMS C4 C3 C2 120.000 3.000 -AMS HG C3 C2 120.000 3.000 -AMS C3 C2 H2 120.000 3.000 -AMS C3 C2 C1 120.000 3.000 -AMS H2 C2 C1 120.000 3.000 +AMS C2 C1 C6 118.955 1.50 +AMS C2 C1 S1 120.371 1.50 +AMS C6 C1 S1 120.674 1.50 +AMS C1 C2 C3 120.397 1.50 +AMS C1 C2 H2 118.905 1.50 +AMS C3 C2 H2 120.698 1.50 +AMS C2 C3 C4 120.397 3.00 +AMS C3 C4 C5 120.397 1.50 +AMS C3 C4 N2 119.067 1.50 +AMS C5 C4 N2 120.536 1.50 +AMS C4 C5 C6 119.577 1.50 +AMS C4 C5 H5 120.527 1.50 +AMS C6 C5 H5 119.896 1.50 +AMS C1 C6 C5 120.276 1.50 +AMS C1 C6 H6 119.962 1.50 +AMS C5 C6 H6 119.761 1.50 +AMS C1 S1 O1 107.403 1.50 +AMS C1 S1 O2 107.403 1.50 +AMS C1 S1 N1 108.409 1.50 +AMS O1 S1 O2 119.006 1.50 +AMS O1 S1 N1 107.150 1.50 +AMS O2 S1 N1 107.150 1.50 +AMS S1 N1 HN11 113.417 3.00 +AMS S1 N1 HN12 113.417 3.00 +AMS HN11 N1 HN12 116.246 3.00 +AMS C4 N2 HN21 120.331 3.00 +AMS C4 N2 HN22 120.331 3.00 +AMS HN21 N2 HN22 119.338 3.00 loop_ _chem_comp_tor.comp_id @@ -143,15 +167,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AMS var_1 O2 S1 N1 HN11 -67.440 20.000 1 -AMS var_2 O2 S1 C1 C6 -22.611 20.000 1 -AMS CONST_1 S1 C1 C2 C3 180.000 0.000 0 -AMS CONST_2 S1 C1 C6 C5 180.000 0.000 0 -AMS CONST_3 C1 C6 C5 C4 0.000 0.000 0 -AMS CONST_4 C6 C5 C4 C3 0.000 0.000 0 -AMS CONST_5 C5 C4 N2 HN21 179.988 0.000 0 -AMS CONST_6 C5 C4 C3 C2 0.000 0.000 0 -AMS CONST_7 C4 C3 C2 C1 0.000 0.000 0 +AMS const_sp2_sp2_1 C6 C1 C2 C3 0.000 0.0 1 +AMS const_sp2_sp2_4 S1 C1 C2 H2 0.000 0.0 1 +AMS const_17 C2 C1 C6 C5 0.000 0.0 1 +AMS const_20 S1 C1 C6 H6 0.000 0.0 1 +AMS sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 +AMS const_sp2_sp2_5 C1 C2 C3 C4 0.000 0.0 1 +AMS const_sp2_sp2_7 C2 C3 C4 C5 0.000 0.0 1 +AMS sp2_sp2_21 C5 C4 N2 HN21 180.000 5.0 2 +AMS sp2_sp2_24 C3 C4 N2 HN22 180.000 5.0 2 +AMS const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +AMS const_12 N2 C4 C5 H5 0.000 0.0 1 +AMS const_13 C4 C5 C6 C1 0.000 0.0 1 +AMS const_16 H5 C5 C6 H6 0.000 0.0 1 +AMS sp3_sp3_2 HN11 N1 S1 O1 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -161,32 +190,54 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AMS chir_01 S1 C1 O1 O2 negativ +AMS chir_1 S1 O1 O2 N1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AMS plan-1 C1 0.020 -AMS plan-1 C2 0.020 -AMS plan-1 C6 0.020 -AMS plan-1 S1 0.020 -AMS plan-1 C3 0.020 -AMS plan-1 C4 0.020 -AMS plan-1 C5 0.020 -AMS plan-1 H2 0.020 -AMS plan-1 HG 0.020 -AMS plan-1 N2 0.020 -AMS plan-1 H5 0.020 -AMS plan-1 H6 0.020 -AMS plan-1 HN22 0.020 -AMS plan-1 HN21 0.020 -AMS plan-2 N1 0.020 -AMS plan-2 S1 0.020 -AMS plan-2 HN11 0.020 -AMS plan-2 HN12 0.020 -AMS plan-3 N2 0.020 -AMS plan-3 C4 0.020 -AMS plan-3 HN21 0.020 -AMS plan-3 HN22 0.020 +AMS plan-1 C1 0.020 +AMS plan-1 C2 0.020 +AMS plan-1 C3 0.020 +AMS plan-1 C4 0.020 +AMS plan-1 C5 0.020 +AMS plan-1 C6 0.020 +AMS plan-1 H2 0.020 +AMS plan-1 H5 0.020 +AMS plan-1 H6 0.020 +AMS plan-1 N2 0.020 +AMS plan-1 S1 0.020 +AMS plan-2 C4 0.020 +AMS plan-2 HN21 0.020 +AMS plan-2 HN22 0.020 +AMS plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AMS ring-1 C1 YES +AMS ring-1 C2 YES +AMS ring-1 C3 YES +AMS ring-1 C4 YES +AMS ring-1 C5 YES +AMS ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AMS acedrg 290 "dictionary generator" +AMS acedrg_database 12 "data source" +AMS rdkit 2019.09.1 "Chemoinformatics tool" +AMS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AMS servalcat 0.4.62 'optimization tool' diff --git a/a/AMW.cif b/a/AMW.cif index af84561266..9fbcc222f6 100644 --- a/a/AMW.cif +++ b/a/AMW.cif @@ -7,55 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AMW AMW 'ADENOSINE MONOTUNGSTATE ' NON-POLYMER 37 23 . +AMW AMW "ADENOSINE MONOTUNGSTATE" NON-POLYMER 36 22 . data_comp_AMW + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AMW O1W O O 0.000 0.000 0.000 0.000 -AMW W W W 0.000 -0.616 0.095 1.638 -AMW O2W O OH1 0.000 1.135 0.868 2.252 -AMW HOW2 H H 0.000 1.808 0.990 1.602 -AMW O3W O OH1 0.000 -0.372 -1.454 2.895 -AMW HOW3 H H 0.000 0.410 -1.467 3.423 -AMW "O5'" O O2 0.000 -2.367 -0.679 1.026 -AMW "C5'" C CH2 0.000 -2.893 0.217 0.044 -AMW "H5'1" H H 0.000 -2.191 0.297 -0.788 -AMW "H5'2" H H 0.000 -3.040 1.202 0.492 -AMW "C4'" C CH1 0.000 -4.232 -0.316 -0.468 -AMW "H4'" H H 0.000 -4.098 -1.302 -0.934 -AMW "C3'" C CH1 0.000 -4.859 0.673 -1.473 -AMW "H3'" H H 0.000 -4.480 1.690 -1.300 -AMW "O3'" O OH1 0.000 -4.591 0.261 -2.815 -AMW "HO3'" H H 0.000 -4.991 0.891 -3.430 -AMW "C2'" C CH1 0.000 -6.376 0.603 -1.176 -AMW "H2'" H H 0.000 -6.751 1.584 -0.855 -AMW "O2'" O OH1 0.000 -7.090 0.146 -2.327 -AMW "HO2'" H H 0.000 -6.961 0.770 -3.054 -AMW "C1'" C CH1 0.000 -6.482 -0.420 -0.023 -AMW "H1'" H H 0.000 -6.696 -1.422 -0.420 -AMW "O4'" O O2 0.000 -5.186 -0.398 0.614 -AMW N9 N NR5 0.000 -7.523 -0.014 0.923 -AMW C4 C CR56 0.000 -8.843 -0.385 0.888 -AMW C5 C CR56 0.000 -9.454 0.247 1.983 -AMW N7 N NRD5 0.000 -8.491 0.952 2.625 -AMW C8 C CR15 0.000 -7.358 0.802 2.002 -AMW H8 H H 0.000 -6.422 1.260 2.298 -AMW N3 N NRD6 0.000 -9.582 -1.151 0.092 -AMW C2 C CR16 0.000 -10.866 -1.320 0.325 -AMW H2 H H 0.000 -11.439 -1.949 -0.345 -AMW N1 N NRD6 0.000 -11.482 -0.751 1.344 -AMW C6 C CR6 0.000 -10.826 0.030 2.194 -AMW N6 N NH2 0.000 -11.480 0.622 3.260 -AMW HN62 H H 0.000 -10.975 1.219 3.908 -AMW HN61 H H 0.000 -12.473 0.467 3.407 +AMW W W W W 5.00 10.152 18.551 20.759 +AMW O1W O1W O O -2 9.815 19.793 19.389 +AMW O2W O2W O O -1 11.584 17.332 20.593 +AMW O3W O3W O O -1 8.976 17.331 19.945 +AMW "O5'" O5' O OC -1 9.084 18.555 22.312 +AMW "C5'" C5' C CH2 0 8.941 19.912 22.751 +AMW "C4'" C4' C CH1 0 9.083 19.978 24.229 +AMW "O4'" O4' O O2 0 9.343 21.365 24.581 +AMW "C3'" C3' C CH1 0 7.911 19.521 25.122 +AMW "O3'" O3' O OH1 0 8.387 18.607 26.105 +AMW "C2'" C2' C CH1 0 7.361 20.829 25.716 +AMW "O2'" O2' O OH1 0 6.824 20.655 27.013 +AMW "C1'" C1' C CH1 0 8.607 21.716 25.746 +AMW N9 N9 N NR5 0 8.317 23.151 25.710 +AMW C8 C8 C CR15 0 7.944 23.906 24.626 +AMW N7 N7 N NRD5 0 7.752 25.172 24.904 +AMW C5 C5 C CR56 0 8.018 25.260 26.263 +AMW C6 C6 C CR6 0 7.990 26.346 27.158 +AMW N6 N6 N NH2 0 7.672 27.591 26.803 +AMW N1 N1 N NRD6 0 8.309 26.094 28.452 +AMW C2 C2 C CR16 0 8.627 24.843 28.802 +AMW N3 N3 N NRD6 0 8.686 23.750 28.049 +AMW C4 C4 C CR56 0 8.367 24.023 26.772 +AMW HOW2 HOW2 H H 0 11.322 16.627 20.164 +AMW HOW3 HOW3 H H 0 8.172 17.654 19.956 +AMW "H5'1" H5'1 H H 0 8.054 20.260 22.480 +AMW "H5'2" H5'2 H H 0 9.643 20.468 22.328 +AMW "H4'" H4' H H 0 9.882 19.440 24.448 +AMW "H3'" H3' H H 0 7.206 19.081 24.579 +AMW "HO3'" HO3' H H 0 7.745 18.259 26.522 +AMW "H2'" H2' H H 0 6.684 21.223 25.110 +AMW "HO2'" HO2' H H 0 6.403 21.343 27.255 +AMW "H1'" H1' H H 0 9.154 21.504 26.578 +AMW H8 H8 H H 0 7.836 23.544 23.763 +AMW HN61 HN61 H H 0 7.669 28.237 27.402 +AMW HN62 HN62 H H 0 7.463 27.769 25.966 +AMW H2 H2 H H 0 8.841 24.720 29.715 loop_ _chem_comp_tree.comp_id @@ -63,95 +65,137 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AMW O1W n/a W START -AMW W O1W "O5'" . -AMW O2W W HOW2 . -AMW HOW2 O2W . . -AMW O3W W HOW3 . -AMW HOW3 O3W . . -AMW "O5'" W "C5'" . -AMW "C5'" "O5'" "C4'" . -AMW "H5'1" "C5'" . . -AMW "H5'2" "C5'" . . -AMW "C4'" "C5'" "C3'" . -AMW "H4'" "C4'" . . -AMW "C3'" "C4'" "C2'" . -AMW "H3'" "C3'" . . -AMW "O3'" "C3'" "HO3'" . -AMW "HO3'" "O3'" . . -AMW "C2'" "C3'" "C1'" . -AMW "H2'" "C2'" . . -AMW "O2'" "C2'" "HO2'" . -AMW "HO2'" "O2'" . . -AMW "C1'" "C2'" N9 . -AMW "H1'" "C1'" . . -AMW "O4'" "C1'" . . -AMW N9 "C1'" C4 . -AMW C4 N9 N3 . -AMW C5 C4 N7 . -AMW N7 C5 C8 . -AMW C8 N7 H8 . -AMW H8 C8 . . -AMW N3 C4 C2 . -AMW C2 N3 N1 . -AMW H2 C2 . . -AMW N1 C2 C6 . -AMW C6 N1 N6 . -AMW N6 C6 HN61 . -AMW HN62 N6 . . -AMW HN61 N6 . END -AMW "C4'" "O4'" . ADD -AMW N9 C8 . ADD -AMW C5 C6 . ADD +AMW O1W n/a W START +AMW W O1W "O5'" . +AMW O2W W HOW2 . +AMW HOW2 O2W . . +AMW O3W W HOW3 . +AMW HOW3 O3W . . +AMW "O5'" W "C5'" . +AMW "C5'" "O5'" "C4'" . +AMW "H5'1" "C5'" . . +AMW "H5'2" "C5'" . . +AMW "C4'" "C5'" "C3'" . +AMW "H4'" "C4'" . . +AMW "C3'" "C4'" "C2'" . +AMW "H3'" "C3'" . . +AMW "O3'" "C3'" "HO3'" . +AMW "HO3'" "O3'" . . +AMW "C2'" "C3'" "C1'" . +AMW "H2'" "C2'" . . +AMW "O2'" "C2'" "HO2'" . +AMW "HO2'" "O2'" . . +AMW "C1'" "C2'" N9 . +AMW "H1'" "C1'" . . +AMW "O4'" "C1'" . . +AMW N9 "C1'" C4 . +AMW C4 N9 N3 . +AMW C5 C4 N7 . +AMW N7 C5 C8 . +AMW C8 N7 H8 . +AMW H8 C8 . . +AMW N3 C4 C2 . +AMW C2 N3 N1 . +AMW H2 C2 . . +AMW N1 C2 C6 . +AMW C6 N1 N6 . +AMW N6 C6 HN61 . +AMW HN62 N6 . . +AMW HN61 N6 . END +AMW "C4'" "O4'" . ADD +AMW N9 C8 . ADD +AMW C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AMW O1W O +AMW O2W O(H) +AMW O3W O(H) +AMW "O5'" O(CC[5]HH) +AMW "C5'" C(C[5]C[5]O[5]H)(H)2(O) +AMW "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +AMW "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +AMW "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +AMW "O3'" O(C[5]C[5]2H)(H) +AMW "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +AMW "O2'" O(C[5]C[5]2H)(H) +AMW "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +AMW N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +AMW C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AMW N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AMW C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AMW C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AMW N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AMW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AMW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AMW N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AMW C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AMW HOW2 H(O) +AMW HOW3 H(O) +AMW "H5'1" H(CC[5]HO) +AMW "H5'2" H(CC[5]HO) +AMW "H4'" H(C[5]C[5]O[5]C) +AMW "H3'" H(C[5]C[5]2O) +AMW "HO3'" H(OC[5]) +AMW "H2'" H(C[5]C[5]2O) +AMW "HO2'" H(OC[5]) +AMW "H1'" H(C[5]N[5a]C[5]O[5]) +AMW H8 H(C[5a]N[5a]2) +AMW HN61 H(NC[6a]H) +AMW HN62 H(NC[6a]H) +AMW H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AMW W O1W double 2.040 0.020 2.040 0.020 -AMW O2W W single 2.234 0.020 2.234 0.020 -AMW O3W W single 2.234 0.020 2.234 0.020 -AMW "O5'" W single 2.135 0.020 2.135 0.020 -AMW HOW2 O2W single 0.970 0.012 0.839 0.014 -AMW HOW3 O3W single 0.970 0.012 0.839 0.014 -AMW "C5'" "O5'" single 1.426 0.020 1.426 0.020 -AMW "C4'" "C5'" single 1.524 0.020 1.524 0.020 -AMW "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -AMW "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -AMW "C4'" "O4'" single 1.426 0.020 1.426 0.020 -AMW "C3'" "C4'" single 1.524 0.020 1.524 0.020 -AMW "H4'" "C4'" single 1.089 0.010 0.989 0.005 -AMW "O4'" "C1'" single 1.426 0.020 1.426 0.020 -AMW "O3'" "C3'" single 1.432 0.020 1.432 0.020 -AMW "C2'" "C3'" single 1.524 0.020 1.524 0.020 -AMW "H3'" "C3'" single 1.089 0.010 0.989 0.005 -AMW "HO3'" "O3'" single 0.970 0.012 0.839 0.014 -AMW "O2'" "C2'" single 1.432 0.020 1.432 0.020 -AMW "C1'" "C2'" single 1.524 0.020 1.524 0.020 -AMW "H2'" "C2'" single 1.089 0.010 0.989 0.005 -AMW "HO2'" "O2'" single 0.970 0.012 0.839 0.014 -AMW N9 "C1'" single 1.485 0.020 1.485 0.020 -AMW "H1'" "C1'" single 1.089 0.010 0.989 0.005 -AMW N9 C8 single 1.337 0.020 1.337 0.020 -AMW C4 N9 single 1.337 0.020 1.337 0.020 -AMW C8 N7 double 1.350 0.020 1.350 0.020 -AMW H8 C8 single 1.082 0.013 0.975 0.010 -AMW N7 C5 single 1.350 0.020 1.350 0.020 -AMW C5 C6 single 1.490 0.020 1.490 0.020 -AMW C5 C4 double 1.490 0.020 1.490 0.020 -AMW N6 C6 single 1.355 0.020 1.355 0.020 -AMW C6 N1 double 1.350 0.020 1.350 0.020 -AMW HN61 N6 single 1.016 0.010 0.899 0.007 -AMW HN62 N6 single 1.016 0.010 0.899 0.007 -AMW N1 C2 single 1.337 0.020 1.337 0.020 -AMW C2 N3 double 1.337 0.020 1.337 0.020 -AMW H2 C2 single 1.082 0.013 0.975 0.010 -AMW N3 C4 single 1.355 0.020 1.355 0.020 +AMW W O1W DOUB n 1.88 0.1 1.88 0.1 +AMW W O2W SING n 1.88 0.1 1.88 0.1 +AMW W O3W SING n 1.88 0.1 1.88 0.1 +AMW W "O5'" SING n 1.88 0.1 1.88 0.1 +AMW "O5'" "C5'" SINGLE n 1.432 0.0200 1.432 0.0200 +AMW "C5'" "C4'" SINGLE n 1.469 0.0200 1.469 0.0200 +AMW "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 +AMW "C4'" "C3'" SINGLE n 1.527 0.0143 1.527 0.0143 +AMW "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +AMW "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +AMW "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +AMW "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +AMW "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +AMW "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +AMW N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +AMW N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +AMW C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AMW N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AMW C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AMW C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AMW C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AMW C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AMW N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AMW C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AMW N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +AMW O2W HOW2 SINGLE n 0.972 0.0180 0.866 0.0200 +AMW O3W HOW3 SINGLE n 0.972 0.0180 0.866 0.0200 +AMW "C5'" "H5'1" SINGLE n 1.092 0.0100 0.990 0.0173 +AMW "C5'" "H5'2" SINGLE n 1.092 0.0100 0.990 0.0173 +AMW "C4'" "H4'" SINGLE n 1.092 0.0100 0.987 0.0149 +AMW "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +AMW "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +AMW "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +AMW "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +AMW "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +AMW C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AMW N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +AMW N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 +AMW C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -160,72 +204,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AMW O1W W O2W 90.000 3.000 -AMW O1W W O3W 120.000 3.000 -AMW O1W W "O5'" 90.000 3.000 -AMW O2W W O3W 90.000 3.000 -AMW O2W W "O5'" 180.000 3.000 -AMW O3W W "O5'" 90.000 3.000 -AMW W O2W HOW2 120.000 3.000 -AMW W O3W HOW3 120.000 3.000 -AMW W "O5'" "C5'" 120.000 3.000 -AMW "O5'" "C5'" "H5'1" 109.470 3.000 -AMW "O5'" "C5'" "H5'2" 109.470 3.000 -AMW "O5'" "C5'" "C4'" 109.470 3.000 -AMW "H5'1" "C5'" "H5'2" 107.900 3.000 -AMW "H5'1" "C5'" "C4'" 109.470 3.000 -AMW "H5'2" "C5'" "C4'" 109.470 3.000 -AMW "C5'" "C4'" "H4'" 108.340 3.000 -AMW "C5'" "C4'" "C3'" 111.000 3.000 -AMW "C5'" "C4'" "O4'" 109.470 3.000 -AMW "H4'" "C4'" "C3'" 108.340 3.000 -AMW "H4'" "C4'" "O4'" 109.470 3.000 -AMW "C3'" "C4'" "O4'" 109.470 3.000 -AMW "C4'" "C3'" "H3'" 108.340 3.000 -AMW "C4'" "C3'" "O3'" 109.470 3.000 -AMW "C4'" "C3'" "C2'" 111.000 3.000 -AMW "H3'" "C3'" "O3'" 109.470 3.000 -AMW "H3'" "C3'" "C2'" 108.340 3.000 -AMW "O3'" "C3'" "C2'" 109.470 3.000 -AMW "C3'" "O3'" "HO3'" 109.470 3.000 -AMW "C3'" "C2'" "H2'" 108.340 3.000 -AMW "C3'" "C2'" "O2'" 109.470 3.000 -AMW "C3'" "C2'" "C1'" 111.000 3.000 -AMW "H2'" "C2'" "O2'" 109.470 3.000 -AMW "H2'" "C2'" "C1'" 108.340 3.000 -AMW "O2'" "C2'" "C1'" 109.470 3.000 -AMW "C2'" "O2'" "HO2'" 109.470 3.000 -AMW "C2'" "C1'" "H1'" 108.340 3.000 -AMW "C2'" "C1'" "O4'" 109.470 3.000 -AMW "C2'" "C1'" N9 109.470 3.000 -AMW "H1'" "C1'" "O4'" 109.470 3.000 -AMW "H1'" "C1'" N9 109.470 3.000 -AMW "O4'" "C1'" N9 109.470 3.000 -AMW "C1'" "O4'" "C4'" 111.800 3.000 -AMW "C1'" N9 C4 126.000 3.000 -AMW "C1'" N9 C8 126.000 3.000 -AMW C4 N9 C8 108.000 3.000 -AMW N9 C4 C5 108.000 3.000 -AMW N9 C4 N3 132.000 3.000 -AMW C5 C4 N3 120.000 3.000 -AMW C4 C5 N7 108.000 3.000 -AMW C4 C5 C6 120.000 3.000 -AMW N7 C5 C6 132.000 3.000 -AMW C5 N7 C8 108.000 3.000 -AMW N7 C8 H8 126.000 3.000 -AMW N7 C8 N9 108.000 3.000 -AMW H8 C8 N9 126.000 3.000 -AMW C4 N3 C2 120.000 3.000 -AMW N3 C2 H2 120.000 3.000 -AMW N3 C2 N1 120.000 3.000 -AMW H2 C2 N1 120.000 3.000 -AMW C2 N1 C6 120.000 3.000 -AMW N1 C6 N6 120.000 3.000 -AMW N1 C6 C5 120.000 3.000 -AMW N6 C6 C5 120.000 3.000 -AMW C6 N6 HN62 120.000 3.000 -AMW C6 N6 HN61 120.000 3.000 -AMW HN62 N6 HN61 120.000 3.000 +AMW W O2W HOW2 109.47 5.0 +AMW W O3W HOW3 109.47 5.0 +AMW W "O5'" "C5'" 109.47 5.0 +AMW "O5'" "C5'" "C4'" 108.867 3.00 +AMW "O5'" "C5'" "H5'1" 109.869 2.54 +AMW "O5'" "C5'" "H5'2" 109.869 2.54 +AMW "C4'" "C5'" "H5'1" 109.558 1.87 +AMW "C4'" "C5'" "H5'2" 109.558 1.87 +AMW "H5'1" "C5'" "H5'2" 108.900 1.50 +AMW "C5'" "C4'" "O4'" 108.082 2.25 +AMW "C5'" "C4'" "C3'" 115.656 3.00 +AMW "C5'" "C4'" "H4'" 107.403 3.00 +AMW "O4'" "C4'" "C3'" 105.318 1.50 +AMW "O4'" "C4'" "H4'" 109.120 1.50 +AMW "C3'" "C4'" "H4'" 109.322 2.54 +AMW "C4'" "O4'" "C1'" 109.502 2.85 +AMW "C4'" "C3'" "O3'" 110.713 3.00 +AMW "C4'" "C3'" "C2'" 102.593 1.50 +AMW "C4'" "C3'" "H3'" 110.577 3.00 +AMW "O3'" "C3'" "C2'" 111.671 3.00 +AMW "O3'" "C3'" "H3'" 110.541 2.08 +AMW "C2'" "C3'" "H3'" 110.454 1.85 +AMW "C3'" "O3'" "HO3'" 109.389 3.00 +AMW "C3'" "C2'" "O2'" 112.677 3.00 +AMW "C3'" "C2'" "C1'" 101.406 1.50 +AMW "C3'" "C2'" "H2'" 110.788 1.91 +AMW "O2'" "C2'" "C1'" 110.814 3.00 +AMW "O2'" "C2'" "H2'" 110.904 1.50 +AMW "C1'" "C2'" "H2'" 110.342 1.91 +AMW "C2'" "O2'" "HO2'" 109.217 3.00 +AMW "O4'" "C1'" "C2'" 106.114 1.65 +AMW "O4'" "C1'" N9 108.577 1.50 +AMW "O4'" "C1'" "H1'" 109.833 2.53 +AMW "C2'" "C1'" N9 113.380 2.77 +AMW "C2'" "C1'" "H1'" 109.222 1.50 +AMW N9 "C1'" "H1'" 109.411 1.50 +AMW "C1'" N9 C8 127.072 3.00 +AMW "C1'" N9 C4 126.969 2.94 +AMW C8 N9 C4 105.958 1.50 +AMW N9 C8 N7 113.692 1.50 +AMW N9 C8 H8 122.949 1.50 +AMW N7 C8 H8 123.359 1.50 +AMW C8 N7 C5 103.906 1.50 +AMW N7 C5 C6 131.998 1.50 +AMW N7 C5 C4 110.646 1.50 +AMW C6 C5 C4 117.356 1.50 +AMW C5 C6 N6 123.773 1.50 +AMW C5 C6 N1 117.375 1.50 +AMW N6 C6 N1 118.852 1.50 +AMW C6 N6 HN61 119.818 3.00 +AMW C6 N6 HN62 119.818 3.00 +AMW HN61 N6 HN62 120.363 3.00 +AMW C6 N1 C2 118.603 1.50 +AMW N1 C2 N3 129.210 1.50 +AMW N1 C2 H2 115.363 1.50 +AMW N3 C2 H2 115.427 1.50 +AMW C2 N3 C4 111.101 1.50 +AMW N9 C4 C5 105.797 1.50 +AMW N9 C4 N3 127.848 1.50 +AMW C5 C4 N3 126.355 1.50 +AMW O1W W O3W 90.0 5.0 +AMW O1W W O2W 120.001 5.0 +AMW O1W W "O5'" 119.999 5.0 +AMW O3W W O2W 90.0 5.0 +AMW O3W W "O5'" 90.0 5.0 +AMW O2W W "O5'" 120.001 5.0 loop_ _chem_comp_tor.comp_id @@ -237,30 +281,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AMW var_1 HOW2 O2W W O1W 0.000 20.000 1 -AMW var_2 HOW3 O3W W O2W 0.000 20.000 1 -AMW var_3 "C5'" "O5'" W O1W 0.000 20.000 1 -AMW var_4 W "O5'" "C5'" "C4'" 179.935 20.000 1 -AMW var_5 "O5'" "C5'" "C4'" "C3'" 176.893 20.000 3 -AMW var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 -AMW var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 -AMW var_8 "C4'" "C3'" "O3'" "HO3'" 179.989 20.000 1 -AMW var_9 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3 -AMW var_10 "C3'" "C2'" "O2'" "HO2'" -61.476 20.000 1 -AMW var_11 "C3'" "C2'" "C1'" N9 150.000 20.000 3 -AMW var_12 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1 -AMW var_13 "C2'" "C1'" N9 C4 91.519 20.000 1 -AMW CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -AMW CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -AMW CONST_3 N9 C4 C5 N7 0.000 0.000 0 -AMW CONST_4 C4 C5 C6 N1 0.000 0.000 0 -AMW CONST_5 C4 C5 N7 C8 0.000 0.000 0 -AMW CONST_6 C5 N7 C8 N9 0.000 0.000 0 -AMW CONST_7 N9 C4 N3 C2 180.000 0.000 0 -AMW CONST_8 C4 N3 C2 N1 0.000 0.000 0 -AMW CONST_9 N3 C2 N1 C6 0.000 0.000 0 -AMW CONST_10 C2 N1 C6 N6 180.000 0.000 0 -AMW CONST_11 N1 C6 N6 HN61 -0.003 0.000 0 +AMW sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AMW const_13 N7 C8 N9 C4 0.000 0.0 1 +AMW const_16 H8 C8 N9 "C1'" 0.000 0.0 1 +AMW const_25 C5 C4 N9 C8 0.000 0.0 1 +AMW const_28 N3 C4 N9 "C1'" 0.000 0.0 1 +AMW const_17 N9 C8 N7 C5 0.000 0.0 1 +AMW const_19 C4 C5 N7 C8 0.000 0.0 1 +AMW const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 +AMW const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 +AMW const_21 N9 C4 C5 N7 0.000 0.0 1 +AMW const_24 N3 C4 C5 C6 0.000 0.0 1 +AMW sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 +AMW sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 +AMW const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 +AMW const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 +AMW const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 +AMW const_11 C5 C4 N3 C2 0.000 0.0 1 +AMW sp3_sp3_25 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AMW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AMW sp3_sp3_38 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AMW sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AMW sp3_sp3_43 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +AMW sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AMW sp3_sp3_46 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +AMW sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -270,38 +315,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -AMW chir_01 "C4'" "C5'" "O4'" "C3'" negativ . . . . . -AMW chir_02 "C3'" "C4'" "O3'" "C2'" negativ . . . . . -AMW chir_03 "C2'" "C3'" "O2'" "C1'" negativ . . . . . -AMW chir_04 "C1'" "O4'" "C2'" N9 positiv . . . . . -AMW chir_05 W O2W "O5'" O1W cross3 O3W . . . . +AMW chir_1 "C4'" "O4'" "C3'" "C5'" negative +AMW chir_2 "C3'" "O3'" "C4'" "C2'" positive +AMW chir_3 "C2'" "O2'" "C1'" "C3'" negative +AMW chir_4 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AMW plan-1 N9 0.020 AMW plan-1 "C1'" 0.020 -AMW plan-1 C8 0.020 -AMW plan-1 C4 0.020 -AMW plan-1 N7 0.020 -AMW plan-1 H8 0.020 -AMW plan-1 C5 0.020 -AMW plan-1 C6 0.020 -AMW plan-1 N1 0.020 -AMW plan-1 C2 0.020 -AMW plan-1 N3 0.020 -AMW plan-1 N6 0.020 -AMW plan-1 H2 0.020 -AMW plan-1 HN62 0.020 -AMW plan-1 HN61 0.020 -AMW plan-2 N6 0.020 -AMW plan-2 C6 0.020 -AMW plan-2 HN61 0.020 -AMW plan-2 HN62 0.020 +AMW plan-1 C4 0.020 +AMW plan-1 C5 0.020 +AMW plan-1 C6 0.020 +AMW plan-1 C8 0.020 +AMW plan-1 H8 0.020 +AMW plan-1 N3 0.020 +AMW plan-1 N7 0.020 +AMW plan-1 N9 0.020 +AMW plan-2 C2 0.020 +AMW plan-2 C4 0.020 +AMW plan-2 C5 0.020 +AMW plan-2 C6 0.020 +AMW plan-2 H2 0.020 +AMW plan-2 N1 0.020 +AMW plan-2 N3 0.020 +AMW plan-2 N6 0.020 +AMW plan-2 N7 0.020 +AMW plan-2 N9 0.020 +AMW plan-3 C6 0.020 +AMW plan-3 HN61 0.020 +AMW plan-3 HN62 0.020 +AMW plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AMW ring-1 C4' NO +AMW ring-1 O4' NO +AMW ring-1 C3' NO +AMW ring-1 C2' NO +AMW ring-1 C1' NO +AMW ring-2 N9 YES +AMW ring-2 C8 YES +AMW ring-2 N7 YES +AMW ring-2 C5 YES +AMW ring-2 C4 YES +AMW ring-3 C5 YES +AMW ring-3 C6 YES +AMW ring-3 N1 YES +AMW ring-3 C2 YES +AMW ring-3 N3 YES +AMW ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AMW acedrg 290 "dictionary generator" +AMW acedrg_database 12 "data source" +AMW rdkit 2019.09.1 "Chemoinformatics tool" +AMW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AMW servalcat 0.4.62 'optimization tool' diff --git a/a/AOH.cif b/a/AOH.cif new file mode 100644 index 0000000000..29a3e94fdc --- /dev/null +++ b/a/AOH.cif @@ -0,0 +1,897 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +AOH AOH "8(1)-OH-Chlorophyll aF" NON-POLYMER 120 60 . + +data_comp_AOH + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AOH MG MG MG MG 2.00 138.918 74.525 -9.141 +AOH C1 C1 C CH2 0 144.752 74.377 -15.863 +AOH C2 C2 C C1 0 144.998 75.388 -14.782 +AOH C3 C3 C C 0 144.755 76.707 -14.770 +AOH C4 C4 C CH3 0 144.594 77.623 -15.965 +AOH C5 C5 C CH2 0 144.552 77.385 -13.426 +AOH C6 C6 C CH2 0 145.837 77.950 -12.787 +AOH C7 C7 C C1 0 145.589 79.008 -11.733 +AOH C8 C8 C C 0 146.291 80.107 -11.401 +AOH C9 C9 C CH3 0 147.464 80.669 -12.178 +AOH C10 C10 C CH2 0 145.946 80.875 -10.137 +AOH C11 C11 C CH2 0 144.840 81.935 -10.313 +AOH C15 C15 C CH3 0 142.405 82.906 -8.325 +AOH C14 C14 C CH3 0 144.142 84.573 -7.479 +AOH C13 C13 C C 0 143.835 83.425 -8.427 +AOH C12 C12 C C1 0 144.814 82.983 -9.224 +AOH NB NB N NRD5 0 139.728 76.426 -9.083 +AOH ND ND N NRD5 0 138.110 72.641 -9.090 +AOH C1A C1A C CR5 0 140.571 72.748 -11.169 +AOH C1B C1B C CR5 0 140.984 76.799 -9.438 +AOH C1C C1C C CR5 0 137.029 76.304 -7.503 +AOH C1D C1D C CR5 0 137.086 72.049 -8.386 +AOH C2A C2A C CH1 0 141.534 72.859 -12.334 +AOH C2B C2B C CR5 0 141.224 78.053 -8.933 +AOH C2C C2C C CR5 0 135.844 76.329 -6.800 +AOH C2D C2D C CR5 0 137.025 70.679 -8.738 +AOH C3A C3A C CH1 0 142.465 74.002 -11.814 +AOH C3B C3B C CR5 0 140.100 78.455 -8.265 +AOH C3C C3C C CR5 0 135.373 75.026 -6.691 +AOH C3D C3D C CR55 0 138.068 70.462 -9.680 +AOH C4A C4A C CR5 0 141.572 74.663 -10.763 +AOH C4B C4B C CR5 0 139.168 77.439 -8.384 +AOH C4C C4C C CR5 0 136.318 74.216 -7.333 +AOH C4D C4D C CR55 0 138.704 71.678 -9.866 +AOH CAA CAA C CH2 0 140.764 73.124 -13.645 +AOH CAB CAB C CH2 0 139.914 79.764 -7.539 +AOH CAC CAC C CH1 0 134.104 74.591 -5.995 +AOH CAD CAD C CR5 0 138.727 69.462 -10.527 +AOH CBA CBA C CH2 0 141.484 72.749 -14.945 +AOH CBB CBB C CH3 0 140.232 79.663 -6.053 +AOH CBC CBC C CH3 0 134.378 73.993 -4.635 +AOH CBD CBD C CH1 0 139.918 70.201 -11.260 +AOH CED CED C CH3 0 142.621 70.202 -9.033 +AOH CGA CGA C C 0 142.354 73.836 -15.511 +AOH CGD CGD C C 0 141.237 69.550 -10.873 +AOH CHA CHA C CR5 0 139.805 71.649 -10.802 +AOH CHB CHB C C1 0 141.843 75.937 -10.231 +AOH CHC CHC C C1 0 137.869 77.391 -7.840 +AOH CHD CHD C C1 0 136.298 72.809 -7.516 +AOH CMA CMA C CH3 0 143.801 73.499 -11.251 +AOH CMB CMB C CH3 0 142.488 78.862 -9.058 +AOH CMC CMC C CH3 0 135.139 77.532 -6.226 +AOH CMD CMD C CH3 0 136.081 69.632 -8.244 +AOH NA NA N NRD5 -1 140.489 73.920 -10.451 +AOH NC NC N NRD5 -1 137.313 75.015 -7.833 +AOH O1 O1 O OH1 0 133.390 73.699 -6.841 +AOH O1A O1A O O 0 141.943 74.882 -15.965 +AOH O1D O1D O O 0 141.998 69.069 -11.669 +AOH O2A O2A O O 0 143.666 73.497 -15.464 +AOH O2D O2D O O 0 141.436 69.535 -9.544 +AOH OBD OBD O O 0 138.478 68.276 -10.696 +AOH H12 H12 H H 0 145.564 73.843 -16.006 +AOH H11 H11 H H 0 144.520 74.817 -16.707 +AOH H2 H2 H H 0 145.278 75.001 -13.967 +AOH H43 H43 H H 0 144.882 77.174 -16.773 +AOH H41 H41 H H 0 145.134 78.421 -15.844 +AOH H42 H42 H H 0 143.664 77.878 -16.056 +AOH H52 H52 H H 0 144.154 76.741 -12.803 +AOH H51 H51 H H 0 143.906 78.116 -13.532 +AOH H61 H61 H H 0 146.401 78.315 -13.494 +AOH H62 H62 H H 0 146.338 77.213 -12.383 +AOH H71 H71 H H 0 144.826 78.827 -11.194 +AOH H92 H92 H H 0 147.410 80.403 -13.107 +AOH H91 H91 H H 0 148.292 80.335 -11.800 +AOH H93 H93 H H 0 147.461 81.638 -12.133 +AOH H101 H101 H H 0 146.754 81.315 -9.798 +AOH H102 H102 H H 0 145.657 80.237 -9.451 +AOH H112 H112 H H 0 143.977 81.483 -10.356 +AOH H111 H111 H H 0 144.962 82.379 -11.176 +AOH H151 H151 H H 0 141.779 83.639 -8.435 +AOH H1 H1 H H 0 142.268 82.496 -7.457 +AOH H5 H5 H H 0 142.234 82.248 -9.013 +AOH H141 H141 H H 0 143.356 84.807 -6.960 +AOH H142 H142 H H 0 144.425 85.347 -7.989 +AOH H143 H143 H H 0 144.853 84.313 -6.875 +AOH H121 H121 H H 0 145.660 83.410 -9.115 +AOH H2A H2A H H 0 142.035 72.007 -12.436 +AOH H3A H3A H H 0 142.695 74.652 -12.530 +AOH HAA2 HAA2 H H 0 140.527 74.081 -13.682 +AOH HAA1 HAA1 H H 0 139.918 72.619 -13.611 +AOH H6 H6 H H 0 138.981 80.062 -7.643 +AOH H3 H3 H H 0 140.486 80.455 -7.943 +AOH HAC HAC H H 0 133.523 75.378 -5.857 +AOH HBA2 HBA2 H H 0 140.808 72.515 -15.616 +AOH HBA1 HBA1 H H 0 142.030 71.946 -14.794 +AOH H4 H4 H H 0 140.099 80.532 -5.631 +AOH HBB1 HBB1 H H 0 141.160 79.385 -5.936 +AOH H7 H7 H H 0 139.643 79.007 -5.637 +AOH HBC1 HBC1 H H 0 134.911 73.196 -4.735 +AOH HBC3 HBC3 H H 0 133.543 73.769 -4.208 +AOH HBC2 HBC2 H H 0 134.854 74.633 -4.093 +AOH HBD HBD H H 0 139.826 70.159 -12.250 +AOH HED3 HED3 H H 0 143.413 69.798 -9.424 +AOH HED1 HED1 H H 0 142.653 70.108 -8.067 +AOH HED2 HED2 H H 0 142.587 71.144 -9.266 +AOH HHB HHB H H 0 142.686 76.302 -10.447 +AOH HHC2 HHC2 H H 0 137.540 78.238 -7.578 +AOH HHD1 HHD1 H H 0 135.640 72.323 -7.039 +AOH HMA3 HMA3 H H 0 144.335 74.256 -10.948 +AOH HMA2 HMA2 H H 0 144.294 73.019 -11.942 +AOH HMA1 HMA1 H H 0 143.640 72.902 -10.496 +AOH HMB3 HMB3 H H 0 142.285 79.727 -9.451 +AOH HMB2 HMB2 H H 0 143.129 78.401 -9.619 +AOH HMB1 HMB1 H H 0 142.875 78.996 -8.177 +AOH HMC3 HMC3 H H 0 134.225 77.563 -6.554 +AOH HMC1 HMC1 H H 0 135.591 78.348 -6.484 +AOH HMC2 HMC2 H H 0 135.127 77.468 -5.257 +AOH HMD1 HMD1 H H 0 135.948 68.962 -8.936 +AOH HMD3 HMD3 H H 0 135.228 70.042 -8.023 +AOH HMD2 HMD2 H H 0 136.451 69.209 -7.451 +AOH H8 H8 H H 0 132.580 73.619 -6.578 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AOH C1 C(CCH)(OC)(H)2 +AOH C2 C(CHHO)(CCC)(H) +AOH C3 C(CCHH)(CH3)(CCH) +AOH C4 C(CCC)(H)3 +AOH C5 C(CCHH)(CCC)(H)2 +AOH C6 C(CCHH)(CCH)(H)2 +AOH C7 C(CCHH)(CCC)(H) +AOH C8 C(CCHH)(CH3)(CCH) +AOH C9 C(CCC)(H)3 +AOH C10 C(CCHH)(CCC)(H)2 +AOH C11 C(CCHH)(CCH)(H)2 +AOH C15 C(CCC)(H)3 +AOH C14 C(CCC)(H)3 +AOH C13 C(CH3)2(CCH) +AOH C12 C(CCHH)(CCC)(H) +AOH NB N[5a](C[5a]C[5a]C)2{2|C<4>} +AOH ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +AOH C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +AOH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +AOH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +AOH C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +AOH C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +AOH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +AOH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +AOH C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +AOH C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +AOH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +AOH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +AOH C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +AOH C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +AOH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +AOH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +AOH C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +AOH CAA C(C[5]C[5]2H)(CCHH)(H)2 +AOH CAB C(C[5a]C[5a]2)(CH3)(H)2 +AOH CAC C(C[5a]C[5a]2)(CH3)(OH)(H) +AOH CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +AOH CBA C(CC[5]HH)(COO)(H)2 +AOH CBB C(CC[5a]HH)(H)3 +AOH CBC C(CC[5a]HO)(H)3 +AOH CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +AOH CED C(OC)(H)3 +AOH CGA C(CCHH)(OC)(O) +AOH CGD C(C[5]C[5]2H)(OC)(O) +AOH CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +AOH CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +AOH CHC C(C[5a]C[5a]N[5a])2(H) +AOH CHD C(C[5a]C[5a]N[5a])2(H) +AOH CMA C(C[5]C[5]2H)(H)3 +AOH CMB C(C[5a]C[5a]2)(H)3 +AOH CMC C(C[5a]C[5a]2)(H)3 +AOH CMD C(C[5a]C[5,5a]C[5a])(H)3 +AOH NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +AOH NC N[5a](C[5a]C[5a]C)2{2|C<4>} +AOH O1 O(CC[5a]CH)(H) +AOH O1A O(CCO) +AOH O1D O(CC[5]O) +AOH O2A O(CCHH)(CCO) +AOH O2D O(CC[5]O)(CH3) +AOH OBD O(C[5]C[5,5a]C[5]) +AOH H12 H(CCHO) +AOH H11 H(CCHO) +AOH H2 H(CCC) +AOH H43 H(CCHH) +AOH H41 H(CCHH) +AOH H42 H(CCHH) +AOH H52 H(CCCH) +AOH H51 H(CCCH) +AOH H61 H(CCCH) +AOH H62 H(CCCH) +AOH H71 H(CCC) +AOH H92 H(CCHH) +AOH H91 H(CCHH) +AOH H93 H(CCHH) +AOH H101 H(CCCH) +AOH H102 H(CCCH) +AOH H112 H(CCCH) +AOH H111 H(CCCH) +AOH H151 H(CCHH) +AOH H1 H(CCHH) +AOH H5 H(CCHH) +AOH H141 H(CCHH) +AOH H142 H(CCHH) +AOH H143 H(CCHH) +AOH H121 H(CCC) +AOH H2A H(C[5]C[5]2C) +AOH H3A H(C[5]C[5]2C) +AOH HAA2 H(CC[5]CH) +AOH HAA1 H(CC[5]CH) +AOH H6 H(CC[5a]CH) +AOH H3 H(CC[5a]CH) +AOH HAC H(CC[5a]CO) +AOH HBA2 H(CCCH) +AOH HBA1 H(CCCH) +AOH H4 H(CCHH) +AOH HBB1 H(CCHH) +AOH H7 H(CCHH) +AOH HBC1 H(CCHH) +AOH HBC3 H(CCHH) +AOH HBC2 H(CCHH) +AOH HBD H(C[5]C[5]2C) +AOH HED3 H(CHHO) +AOH HED1 H(CHHO) +AOH HED2 H(CHHO) +AOH HHB H(CC[5a]C[5]) +AOH HHC2 H(CC[5a]2) +AOH HHD1 H(CC[5a]2) +AOH HMA3 H(CC[5]HH) +AOH HMA2 H(CC[5]HH) +AOH HMA1 H(CC[5]HH) +AOH HMB3 H(CC[5a]HH) +AOH HMB2 H(CC[5a]HH) +AOH HMB1 H(CC[5a]HH) +AOH HMC3 H(CC[5a]HH) +AOH HMC1 H(CC[5a]HH) +AOH HMC2 H(CC[5a]HH) +AOH HMD1 H(CC[5a]HH) +AOH HMD3 H(CC[5a]HH) +AOH HMD2 H(CC[5a]HH) +AOH H8 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AOH NB MG SING n 2.09 0.04 2.09 0.04 +AOH ND MG SING n 2.09 0.04 2.09 0.04 +AOH NA MG SING n 2.09 0.04 2.09 0.04 +AOH NC MG SING n 2.09 0.04 2.09 0.04 +AOH C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +AOH C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +AOH C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +AOH C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +AOH C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +AOH C5 C6 SINGLE n 1.530 0.0200 1.530 0.0200 +AOH C6 C7 SINGLE n 1.499 0.0144 1.499 0.0144 +AOH C7 C8 DOUBLE n 1.334 0.0100 1.334 0.0100 +AOH C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +AOH C8 C10 SINGLE n 1.510 0.0101 1.510 0.0101 +AOH C10 C11 SINGLE n 1.530 0.0200 1.530 0.0200 +AOH C11 C12 SINGLE n 1.499 0.0144 1.499 0.0144 +AOH C15 C13 SINGLE n 1.497 0.0185 1.497 0.0185 +AOH C14 C13 SINGLE n 1.497 0.0185 1.497 0.0185 +AOH C13 C12 DOUBLE n 1.327 0.0100 1.327 0.0100 +AOH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +AOH NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +AOH ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +AOH ND C4D DOUBLE y 1.388 0.0200 1.388 0.0200 +AOH C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +AOH C1A CHA DOUBLE n 1.381 0.0127 1.381 0.0127 +AOH C1A NA SINGLE n 1.369 0.0152 1.369 0.0152 +AOH C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +AOH C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +AOH C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +AOH C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +AOH C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +AOH C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +AOH C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +AOH C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +AOH C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +AOH C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +AOH C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +AOH C2C C3C SINGLE y 1.375 0.0200 1.375 0.0200 +AOH C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +AOH C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +AOH C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +AOH C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +AOH C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +AOH C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +AOH C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +AOH C3C C4C DOUBLE y 1.381 0.0200 1.381 0.0200 +AOH C3C CAC SINGLE n 1.503 0.0100 1.503 0.0100 +AOH C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +AOH C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +AOH C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +AOH C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +AOH C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +AOH C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +AOH C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +AOH C4D CHA SINGLE n 1.461 0.0200 1.461 0.0200 +AOH CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +AOH CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +AOH CAC CBC SINGLE n 1.506 0.0151 1.506 0.0151 +AOH CAC O1 SINGLE n 1.413 0.0200 1.413 0.0200 +AOH CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +AOH CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +AOH CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +AOH CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +AOH CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +AOH CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +AOH CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +AOH CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +AOH CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +AOH CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +AOH C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +AOH C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +AOH C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +AOH C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C5 H52 SINGLE n 1.092 0.0100 0.979 0.0156 +AOH C5 H51 SINGLE n 1.092 0.0100 0.979 0.0156 +AOH C6 H61 SINGLE n 1.092 0.0100 0.978 0.0196 +AOH C6 H62 SINGLE n 1.092 0.0100 0.978 0.0196 +AOH C7 H71 SINGLE n 1.085 0.0150 0.949 0.0200 +AOH C9 H92 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C9 H91 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C9 H93 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C10 H101 SINGLE n 1.092 0.0100 0.979 0.0156 +AOH C10 H102 SINGLE n 1.092 0.0100 0.979 0.0156 +AOH C11 H112 SINGLE n 1.092 0.0100 0.978 0.0196 +AOH C11 H111 SINGLE n 1.092 0.0100 0.978 0.0196 +AOH C15 H151 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C15 H1 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C15 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C14 H141 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C14 H142 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C14 H143 SINGLE n 1.092 0.0100 0.969 0.0191 +AOH C12 H121 SINGLE n 1.085 0.0150 0.949 0.0200 +AOH C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +AOH C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +AOH CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +AOH CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +AOH CAB H6 SINGLE n 1.092 0.0100 0.985 0.0107 +AOH CAB H3 SINGLE n 1.092 0.0100 0.985 0.0107 +AOH CAC HAC SINGLE n 1.092 0.0100 0.991 0.0162 +AOH CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +AOH CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +AOH CBB H4 SINGLE n 1.092 0.0100 0.975 0.0134 +AOH CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +AOH CBB H7 SINGLE n 1.092 0.0100 0.975 0.0134 +AOH CBC HBC1 SINGLE n 1.092 0.0100 0.964 0.0100 +AOH CBC HBC3 SINGLE n 1.092 0.0100 0.964 0.0100 +AOH CBC HBC2 SINGLE n 1.092 0.0100 0.964 0.0100 +AOH CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +AOH CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +AOH CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +AOH CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +AOH CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +AOH CHC HHC2 SINGLE n 1.085 0.0150 0.948 0.0107 +AOH CHD HHD1 SINGLE n 1.085 0.0150 0.948 0.0107 +AOH CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +AOH CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +AOH CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +AOH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +AOH CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +AOH CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +AOH CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +AOH O1 H8 SINGLE n 0.972 0.0180 0.853 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +AOH C2 C1 O2A 109.743 3.00 +AOH C2 C1 H12 109.744 1.70 +AOH C2 C1 H11 109.744 1.70 +AOH O2A C1 H12 109.337 1.50 +AOH O2A C1 H11 109.337 1.50 +AOH H12 C1 H11 108.530 1.50 +AOH C1 C2 C3 126.687 1.50 +AOH C1 C2 H2 116.859 3.00 +AOH C3 C2 H2 116.454 1.50 +AOH C2 C3 C4 123.136 3.00 +AOH C2 C3 C5 121.464 3.00 +AOH C4 C3 C5 115.400 1.50 +AOH C3 C4 H43 109.593 1.50 +AOH C3 C4 H41 109.593 1.50 +AOH C3 C4 H42 109.593 1.50 +AOH H43 C4 H41 109.310 2.16 +AOH H43 C4 H42 109.310 2.16 +AOH H41 C4 H42 109.310 2.16 +AOH C3 C5 C6 113.569 3.00 +AOH C3 C5 H52 108.787 1.50 +AOH C3 C5 H51 108.787 1.50 +AOH C6 C5 H52 108.900 1.50 +AOH C6 C5 H51 108.900 1.50 +AOH H52 C5 H51 107.670 1.50 +AOH C5 C6 C7 112.257 3.00 +AOH C5 C6 H61 109.163 1.50 +AOH C5 C6 H62 109.163 1.50 +AOH C7 C6 H61 109.189 1.50 +AOH C7 C6 H62 109.189 1.50 +AOH H61 C6 H62 107.682 2.95 +AOH C6 C7 C8 128.138 1.50 +AOH C6 C7 H71 115.645 2.32 +AOH C8 C7 H71 116.218 1.50 +AOH C7 C8 C9 123.875 1.50 +AOH C7 C8 C10 121.019 1.50 +AOH C9 C8 C10 115.106 1.50 +AOH C8 C9 H92 109.593 1.50 +AOH C8 C9 H91 109.593 1.50 +AOH C8 C9 H93 109.593 1.50 +AOH H92 C9 H91 109.310 2.16 +AOH H92 C9 H93 109.310 2.16 +AOH H91 C9 H93 109.310 2.16 +AOH C8 C10 C11 113.569 3.00 +AOH C8 C10 H101 108.787 1.50 +AOH C8 C10 H102 108.787 1.50 +AOH C11 C10 H101 108.900 1.50 +AOH C11 C10 H102 108.900 1.50 +AOH H101 C10 H102 107.670 1.50 +AOH C10 C11 C12 112.257 3.00 +AOH C10 C11 H112 109.163 1.50 +AOH C10 C11 H111 109.163 1.50 +AOH C12 C11 H112 109.189 1.50 +AOH C12 C11 H111 109.189 1.50 +AOH H112 C11 H111 107.682 2.95 +AOH C13 C15 H151 109.631 1.50 +AOH C13 C15 H1 109.631 1.50 +AOH C13 C15 H5 109.631 1.50 +AOH H151 C15 H1 109.310 2.16 +AOH H151 C15 H5 109.310 2.16 +AOH H1 C15 H5 109.310 2.16 +AOH C13 C14 H141 109.631 1.50 +AOH C13 C14 H142 109.631 1.50 +AOH C13 C14 H143 109.631 1.50 +AOH H141 C14 H142 109.310 2.16 +AOH H141 C14 H143 109.310 2.16 +AOH H142 C14 H143 109.310 2.16 +AOH C15 C13 C14 114.609 1.50 +AOH C15 C13 C12 122.691 2.79 +AOH C14 C13 C12 122.691 2.79 +AOH C11 C12 C13 128.168 1.83 +AOH C11 C12 H121 115.670 2.32 +AOH C13 C12 H121 116.162 1.50 +AOH C1B NB C4B 105.249 3.00 +AOH C1D ND C4D 106.332 3.00 +AOH C2A C1A CHA 125.976 1.50 +AOH C2A C1A NA 113.172 1.50 +AOH CHA C1A NA 120.852 1.50 +AOH NB C1B C2B 108.743 1.50 +AOH NB C1B CHB 122.751 3.00 +AOH C2B C1B CHB 128.506 3.00 +AOH C2C C1C CHC 128.506 3.00 +AOH C2C C1C NC 108.743 1.50 +AOH CHC C1C NC 122.751 3.00 +AOH ND C1D C2D 109.090 1.50 +AOH ND C1D CHD 122.578 3.00 +AOH C2D C1D CHD 128.332 3.00 +AOH C1A C2A C3A 101.706 1.50 +AOH C1A C2A CAA 112.476 3.00 +AOH C1A C2A H2A 110.823 3.00 +AOH C3A C2A CAA 112.326 3.00 +AOH C3A C2A H2A 110.493 3.00 +AOH CAA C2A H2A 108.352 2.14 +AOH C1B C2B C3B 108.632 3.00 +AOH C1B C2B CMB 126.624 1.50 +AOH C3B C2B CMB 124.744 3.00 +AOH C1C C2C C3C 108.632 3.00 +AOH C1C C2C CMC 126.744 1.50 +AOH C3C C2C CMC 124.624 3.00 +AOH C1D C2D C3D 107.688 3.00 +AOH C1D C2D CMD 126.278 3.00 +AOH C3D C2D CMD 126.034 2.54 +AOH C2A C3A C4A 101.953 1.50 +AOH C2A C3A CMA 112.414 1.50 +AOH C2A C3A H3A 110.907 3.00 +AOH C4A C3A CMA 112.951 1.50 +AOH C4A C3A H3A 110.632 3.00 +AOH CMA C3A H3A 106.927 3.00 +AOH C2B C3B C4B 108.632 3.00 +AOH C2B C3B CAB 125.891 1.50 +AOH C4B C3B CAB 125.476 3.00 +AOH C2C C3C C4C 108.632 3.00 +AOH C2C C3C CAC 125.684 3.00 +AOH C4C C3C CAC 125.684 3.00 +AOH C2D C3D C4D 108.166 3.00 +AOH C2D C3D CAD 143.238 2.44 +AOH C4D C3D CAD 108.596 3.00 +AOH C3A C4A CHB 122.183 2.05 +AOH C3A C4A NA 113.574 1.50 +AOH CHB C4A NA 124.242 1.50 +AOH NB C4B C3B 108.743 1.50 +AOH NB C4B CHC 122.751 3.00 +AOH C3B C4B CHC 128.506 3.00 +AOH C3C C4C CHD 128.506 3.00 +AOH C3C C4C NC 108.743 1.50 +AOH CHD C4C NC 122.751 3.00 +AOH ND C4D C3D 108.723 3.00 +AOH ND C4D CHA 138.344 3.00 +AOH C3D C4D CHA 112.932 3.00 +AOH C2A CAA CBA 114.776 1.50 +AOH C2A CAA HAA2 108.647 1.50 +AOH C2A CAA HAA1 108.647 1.50 +AOH CBA CAA HAA2 108.901 1.50 +AOH CBA CAA HAA1 108.901 1.50 +AOH HAA2 CAA HAA1 107.711 1.50 +AOH C3B CAB CBB 112.705 1.50 +AOH C3B CAB H6 109.068 1.50 +AOH C3B CAB H3 109.068 1.50 +AOH CBB CAB H6 108.996 1.50 +AOH CBB CAB H3 108.996 1.50 +AOH H6 CAB H3 107.849 1.50 +AOH C3C CAC CBC 112.400 1.50 +AOH C3C CAC O1 108.273 2.37 +AOH C3C CAC HAC 108.777 1.50 +AOH CBC CAC O1 111.046 2.97 +AOH CBC CAC HAC 108.106 1.50 +AOH O1 CAC HAC 108.156 1.50 +AOH C3D CAD CBD 106.575 1.50 +AOH C3D CAD OBD 130.496 1.50 +AOH CBD CAD OBD 122.928 1.50 +AOH CAA CBA CGA 112.753 3.00 +AOH CAA CBA HBA2 108.907 1.50 +AOH CAA CBA HBA1 108.907 1.50 +AOH CGA CBA HBA2 108.908 1.50 +AOH CGA CBA HBA1 108.908 1.50 +AOH HBA2 CBA HBA1 107.539 1.50 +AOH CAB CBB H4 109.532 1.50 +AOH CAB CBB HBB1 109.532 1.50 +AOH CAB CBB H7 109.532 1.50 +AOH H4 CBB HBB1 109.323 2.47 +AOH H4 CBB H7 109.323 2.47 +AOH HBB1 CBB H7 109.323 2.47 +AOH CAC CBC HBC1 109.487 1.50 +AOH CAC CBC HBC3 109.487 1.50 +AOH CAC CBC HBC2 109.487 1.50 +AOH HBC1 CBC HBC3 109.472 1.50 +AOH HBC1 CBC HBC2 109.472 1.50 +AOH HBC3 CBC HBC2 109.472 1.50 +AOH CAD CBD CGD 108.936 3.00 +AOH CAD CBD CHA 104.366 1.50 +AOH CAD CBD HBD 112.478 3.00 +AOH CGD CBD CHA 112.379 1.50 +AOH CGD CBD HBD 108.997 2.84 +AOH CHA CBD HBD 109.659 1.50 +AOH O2D CED HED3 109.385 1.50 +AOH O2D CED HED1 109.385 1.50 +AOH O2D CED HED2 109.385 1.50 +AOH HED3 CED HED1 109.526 2.98 +AOH HED3 CED HED2 109.526 2.98 +AOH HED1 CED HED2 109.526 2.98 +AOH CBA CGA O1A 125.336 1.50 +AOH CBA CGA O2A 111.652 1.50 +AOH O1A CGA O2A 123.012 1.56 +AOH CBD CGD O1D 124.250 1.50 +AOH CBD CGD O2D 112.094 1.50 +AOH O1D CGD O2D 123.655 1.75 +AOH C1A CHA C4D 128.223 3.00 +AOH C1A CHA CBD 126.054 1.50 +AOH C4D CHA CBD 105.724 1.50 +AOH C1B CHB C4A 126.280 3.00 +AOH C1B CHB HHB 116.999 3.00 +AOH C4A CHB HHB 116.721 1.50 +AOH C1C CHC C4B 124.237 3.00 +AOH C1C CHC HHC2 117.882 3.00 +AOH C4B CHC HHC2 117.882 3.00 +AOH C1D CHD C4C 124.237 3.00 +AOH C1D CHD HHD1 117.882 3.00 +AOH C4C CHD HHD1 117.882 3.00 +AOH C3A CMA HMA3 109.886 1.50 +AOH C3A CMA HMA2 109.886 1.50 +AOH C3A CMA HMA1 109.886 1.50 +AOH HMA3 CMA HMA2 109.374 2.18 +AOH HMA3 CMA HMA1 109.374 2.18 +AOH HMA2 CMA HMA1 109.374 2.18 +AOH C2B CMB HMB3 109.572 1.50 +AOH C2B CMB HMB2 109.572 1.50 +AOH C2B CMB HMB1 109.572 1.50 +AOH HMB3 CMB HMB2 109.322 1.87 +AOH HMB3 CMB HMB1 109.322 1.87 +AOH HMB2 CMB HMB1 109.322 1.87 +AOH C2C CMC HMC3 109.572 1.50 +AOH C2C CMC HMC1 109.572 1.50 +AOH C2C CMC HMC2 109.572 1.50 +AOH HMC3 CMC HMC1 109.322 1.87 +AOH HMC3 CMC HMC2 109.322 1.87 +AOH HMC1 CMC HMC2 109.322 1.87 +AOH C2D CMD HMD1 109.553 1.50 +AOH C2D CMD HMD3 109.553 1.50 +AOH C2D CMD HMD2 109.553 1.50 +AOH HMD1 CMD HMD3 109.464 1.50 +AOH HMD1 CMD HMD2 109.464 1.50 +AOH HMD3 CMD HMD2 109.464 1.50 +AOH C1A NA C4A 108.091 1.50 +AOH C1C NC C4C 105.249 3.00 +AOH CAC O1 H8 108.896 3.00 +AOH C1 O2A CGA 116.186 3.00 +AOH CED O2D CGD 116.110 1.50 +AOH NA MG ND 90.0 5.0 +AOH NA MG NB 90.0 5.0 +AOH NA MG NC 180.0 5.0 +AOH ND MG NB 180.0 5.0 +AOH ND MG NC 90.0 5.0 +AOH NB MG NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +AOH sp2_sp3_26 C3 C2 C1 O2A 120.000 20.0 6 +AOH sp3_sp3_10 C2 C1 O2A CGA 180.000 20.0 3 +AOH sp2_sp3_62 C13 C12 C11 C10 120.000 20.0 6 +AOH sp2_sp3_67 C14 C13 C15 H151 0.000 20.0 6 +AOH sp2_sp3_73 C15 C13 C14 H141 0.000 20.0 6 +AOH sp2_sp2_57 C11 C12 C13 C15 180.000 5.0 2 +AOH sp2_sp2_60 H121 C12 C13 C14 180.000 5.0 2 +AOH const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 +AOH const_61 C3B C4B NB C1B 0.000 0.0 1 +AOH const_31 C2D C1D ND C4D 0.000 0.0 1 +AOH const_63 C3D C4D ND C1D 0.000 0.0 1 +AOH sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 +AOH sp2_sp2_65 C2A C1A CHA CBD 180.000 5.0 2 +AOH sp2_sp2_68 NA C1A CHA C4D 180.000 5.0 2 +AOH sp2_sp2_69 C2A C1A NA C4A 0.000 5.0 1 +AOH const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 +AOH const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 +AOH sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 +AOH sp2_sp2_74 NB C1B CHB HHB 180.000 5.0 2 +AOH const_17 NC C1C C2C C3C 0.000 0.0 1 +AOH const_20 CHC C1C C2C CMC 0.000 0.0 1 +AOH sp2_sp2_75 C2C C1C CHC C4B 180.000 5.0 2 +AOH sp2_sp2_78 NC C1C CHC HHC2 180.000 5.0 2 +AOH const_79 C2C C1C NC C4C 0.000 0.0 1 +AOH sp2_sp2_49 C1 C2 C3 C5 180.000 5.0 2 +AOH sp2_sp2_52 H2 C2 C3 C4 180.000 5.0 2 +AOH const_33 ND C1D C2D C3D 0.000 0.0 1 +AOH const_36 CHD C1D C2D CMD 0.000 0.0 1 +AOH sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +AOH sp2_sp2_84 ND C1D CHD HHD1 180.000 5.0 2 +AOH sp3_sp3_5 CAA C2A C3A CMA -60.000 10.0 3 +AOH sp3_sp3_31 C1A C2A CAA CBA 180.000 10.0 3 +AOH const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 +AOH const_12 CMB C2B C3B CAB 0.000 0.0 1 +AOH sp2_sp3_79 C1B C2B CMB HMB3 150.000 20.0 6 +AOH const_21 C1C C2C C3C C4C 0.000 0.0 1 +AOH const_24 CMC C2C C3C CAC 0.000 0.0 1 +AOH sp2_sp3_85 C1C C2C CMC HMC3 150.000 20.0 6 +AOH const_37 C1D C2D C3D C4D 0.000 0.0 1 +AOH const_40 CMD C2D C3D CAD 0.000 0.0 1 +AOH sp2_sp3_91 C1D C2D CMD HMD1 150.000 20.0 6 +AOH sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +AOH sp3_sp3_40 C2A C3A CMA HMA3 180.000 10.0 3 +AOH const_13 C2B C3B C4B NB 0.000 0.0 1 +AOH const_16 CAB C3B C4B CHC 0.000 0.0 1 +AOH sp2_sp3_98 C2B C3B CAB CBB -90.000 20.0 6 +AOH const_25 C2C C3C C4C NC 0.000 0.0 1 +AOH const_28 CAC C3C C4C CHD 0.000 0.0 1 +AOH sp2_sp3_103 C2C C3C CAC CBC 150.000 20.0 6 +AOH const_41 C2D C3D C4D ND 0.000 0.0 1 +AOH const_44 CAD C3D C4D CHA 0.000 0.0 1 +AOH sp2_sp2_85 C4D C3D CAD CBD 0.000 5.0 1 +AOH sp2_sp2_88 C2D C3D CAD OBD 0.000 5.0 1 +AOH sp2_sp2_89 C3A C4A CHB C1B 180.000 5.0 2 +AOH sp2_sp2_92 NA C4A CHB HHB 180.000 5.0 2 +AOH sp2_sp2_1 C3A C4A NA C1A 0.000 5.0 1 +AOH sp2_sp3_31 C2 C3 C4 H43 0.000 20.0 6 +AOH sp2_sp3_38 C2 C3 C5 C6 120.000 20.0 6 +AOH sp2_sp2_93 C3B C4B CHC C1C 180.000 5.0 2 +AOH sp2_sp2_96 NB C4B CHC HHC2 180.000 5.0 2 +AOH sp2_sp2_97 C3C C4C CHD C1D 180.000 5.0 2 +AOH sp2_sp2_100 NC C4C CHD HHD1 180.000 5.0 2 +AOH const_29 C3C C4C NC C1C 0.000 0.0 1 +AOH sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 +AOH sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 +AOH sp3_sp3_49 C2A CAA CBA CGA 180.000 10.0 3 +AOH sp3_sp3_58 C3B CAB CBB H4 180.000 10.0 3 +AOH sp3_sp3_70 O1 CAC CBC HBC1 60.000 10.0 3 +AOH sp3_sp3_77 CBC CAC O1 H8 60.000 10.0 3 +AOH sp2_sp3_23 OBD CAD CBD CGD -60.000 20.0 6 +AOH sp2_sp3_110 O1A CGA CBA CAA 120.000 20.0 6 +AOH sp2_sp3_115 O1D CGD CBD CAD 0.000 20.0 6 +AOH sp2_sp3_17 C1A CHA CBD CGD -60.000 20.0 6 +AOH sp3_sp3_80 HED3 CED O2D CGD -60.000 20.0 3 +AOH sp2_sp2_101 CBA CGA O2A C1 180.000 5.0 2 +AOH sp2_sp2_103 CBD CGD O2D CED 180.000 5.0 2 +AOH sp3_sp3_13 C3 C5 C6 C7 180.000 10.0 3 +AOH sp2_sp3_44 C8 C7 C6 C5 120.000 20.0 6 +AOH sp2_sp2_53 C6 C7 C8 C10 180.000 5.0 2 +AOH sp2_sp2_56 H71 C7 C8 C9 180.000 5.0 2 +AOH sp2_sp3_49 C7 C8 C9 H92 0.000 20.0 6 +AOH sp2_sp3_56 C7 C8 C10 C11 120.000 20.0 6 +AOH sp3_sp3_22 C8 C10 C11 C12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +AOH chir_1 C2A C1A C3A CAA positive +AOH chir_2 C3A C4A C2A CMA positive +AOH chir_3 CAC O1 C3C CBC positive +AOH chir_4 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +AOH plan-1 C1B 0.020 +AOH plan-1 C2B 0.020 +AOH plan-1 C3B 0.020 +AOH plan-1 C4B 0.020 +AOH plan-1 CAB 0.020 +AOH plan-1 CHB 0.020 +AOH plan-1 CHC 0.020 +AOH plan-1 CMB 0.020 +AOH plan-1 NB 0.020 +AOH plan-2 C1D 0.020 +AOH plan-2 C2D 0.020 +AOH plan-2 C3D 0.020 +AOH plan-2 C4D 0.020 +AOH plan-2 CAD 0.020 +AOH plan-2 CHA 0.020 +AOH plan-2 CHD 0.020 +AOH plan-2 CMD 0.020 +AOH plan-2 ND 0.020 +AOH plan-3 C1C 0.020 +AOH plan-3 C2C 0.020 +AOH plan-3 C3C 0.020 +AOH plan-3 C4C 0.020 +AOH plan-3 CAC 0.020 +AOH plan-3 CHC 0.020 +AOH plan-3 CHD 0.020 +AOH plan-3 CMC 0.020 +AOH plan-3 NC 0.020 +AOH plan-4 C1 0.020 +AOH plan-4 C2 0.020 +AOH plan-4 C3 0.020 +AOH plan-4 H2 0.020 +AOH plan-5 C2 0.020 +AOH plan-5 C3 0.020 +AOH plan-5 C4 0.020 +AOH plan-5 C5 0.020 +AOH plan-6 C6 0.020 +AOH plan-6 C7 0.020 +AOH plan-6 C8 0.020 +AOH plan-6 H71 0.020 +AOH plan-7 C10 0.020 +AOH plan-7 C7 0.020 +AOH plan-7 C8 0.020 +AOH plan-7 C9 0.020 +AOH plan-8 C12 0.020 +AOH plan-8 C13 0.020 +AOH plan-8 C14 0.020 +AOH plan-8 C15 0.020 +AOH plan-9 C11 0.020 +AOH plan-9 C12 0.020 +AOH plan-9 C13 0.020 +AOH plan-9 H121 0.020 +AOH plan-10 C1A 0.020 +AOH plan-10 C2A 0.020 +AOH plan-10 CHA 0.020 +AOH plan-10 NA 0.020 +AOH plan-11 C3A 0.020 +AOH plan-11 C4A 0.020 +AOH plan-11 CHB 0.020 +AOH plan-11 NA 0.020 +AOH plan-12 C3D 0.020 +AOH plan-12 CAD 0.020 +AOH plan-12 CBD 0.020 +AOH plan-12 OBD 0.020 +AOH plan-13 CBA 0.020 +AOH plan-13 CGA 0.020 +AOH plan-13 O1A 0.020 +AOH plan-13 O2A 0.020 +AOH plan-14 CBD 0.020 +AOH plan-14 CGD 0.020 +AOH plan-14 O1D 0.020 +AOH plan-14 O2D 0.020 +AOH plan-15 C1A 0.020 +AOH plan-15 C4D 0.020 +AOH plan-15 CBD 0.020 +AOH plan-15 CHA 0.020 +AOH plan-16 C1B 0.020 +AOH plan-16 C4A 0.020 +AOH plan-16 CHB 0.020 +AOH plan-16 HHB 0.020 +AOH plan-17 C1C 0.020 +AOH plan-17 C4B 0.020 +AOH plan-17 CHC 0.020 +AOH plan-17 HHC2 0.020 +AOH plan-18 C1D 0.020 +AOH plan-18 C4C 0.020 +AOH plan-18 CHD 0.020 +AOH plan-18 HHD1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AOH ring-1 NB YES +AOH ring-1 C1B YES +AOH ring-1 C2B YES +AOH ring-1 C3B YES +AOH ring-1 C4B YES +AOH ring-2 ND YES +AOH ring-2 C1D YES +AOH ring-2 C2D YES +AOH ring-2 C3D YES +AOH ring-2 C4D YES +AOH ring-3 C1A NO +AOH ring-3 C2A NO +AOH ring-3 C3A NO +AOH ring-3 C4A NO +AOH ring-3 NA NO +AOH ring-4 C1C YES +AOH ring-4 C2C YES +AOH ring-4 C3C YES +AOH ring-4 C4C YES +AOH ring-4 NC YES +AOH ring-5 C3D NO +AOH ring-5 C4D NO +AOH ring-5 CAD NO +AOH ring-5 CBD NO +AOH ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AOH acedrg 290 "dictionary generator" +AOH acedrg_database 12 "data source" +AOH rdkit 2019.09.1 "Chemoinformatics tool" +AOH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AOH servalcat 0.4.62 'optimization tool' diff --git a/a/AOV.cif b/a/AOV.cif new file mode 100644 index 0000000000..7dc32e7e87 --- /dev/null +++ b/a/AOV.cif @@ -0,0 +1,397 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +AOV AOV "ADP ORTHOVANADATE" NON-POLYMER 46 31 . + +data_comp_AOV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AOV VG VG V V 6.00 18.401 -5.110 -30.713 +AOV PB PB P P 0 18.159 -8.068 -28.830 +AOV O1B O1B O O 0 19.032 -9.154 -29.428 +AOV O2B O2B O OP -1 16.723 -8.515 -28.638 +AOV O3B O3B O OP -1 18.263 -6.764 -29.597 +AOV PA PA P P 0 19.177 -8.770 -26.157 +AOV O1A O1A O O 0 18.922 -10.166 -26.594 +AOV O2A O2A O OP -1 20.562 -8.433 -25.733 +AOV O3A O3A O O2 0 18.739 -7.785 -27.343 +AOV "O5'" O5' O O2 0 18.112 -8.394 -25.020 +AOV "C5'" C5' C CH2 0 18.231 -7.110 -24.331 +AOV "C4'" C4' C CH1 0 18.362 -7.330 -22.839 +AOV "O4'" O4' O O2 0 17.299 -8.195 -22.385 +AOV "C3'" C3' C CH1 0 19.645 -8.020 -22.358 +AOV "O3'" O3' O OH1 0 20.679 -7.052 -22.222 +AOV "C2'" C2' C CH1 0 19.212 -8.650 -21.025 +AOV "O2'" O2' O OH1 0 19.360 -7.770 -19.927 +AOV "C1'" C1' C CH1 0 17.736 -8.981 -21.278 +AOV N9 N9 N NR5 0 17.507 -10.398 -21.574 +AOV C8 C8 C CR15 0 17.535 -11.030 -22.792 +AOV N7 N7 N NRD5 0 17.291 -12.316 -22.726 +AOV C5 C5 C CR56 0 17.095 -12.550 -21.373 +AOV C6 C6 C CR6 0 16.800 -13.724 -20.655 +AOV N6 N6 N NH2 0 16.648 -14.921 -21.224 +AOV N1 N1 N NRD6 0 16.668 -13.615 -19.311 +AOV C2 C2 C CR16 0 16.823 -12.411 -18.747 +AOV N3 N3 N NRD6 0 17.099 -11.245 -19.320 +AOV C4 C4 C CR56 0 17.226 -11.378 -20.652 +AOV O1G O1G O O -2 20.029 -5.141 -30.519 +AOV O2G O2G O OC -1 17.472 -4.203 -29.712 +AOV O3G O3G O OC -1 17.688 -5.978 -31.909 +AOV O4G O4G O OC -1 18.615 -3.654 -32.067 +AOV "H5'1" H5'1 H H 0 17.424 -6.563 -24.509 +AOV "H5'2" H5'2 H H 0 19.020 -6.608 -24.663 +AOV "H4'" H4' H H 0 18.276 -6.448 -22.392 +AOV "H3'" H3' H H 0 19.929 -8.730 -22.992 +AOV HA HA H H 0 21.416 -7.426 -22.068 +AOV "H2'" H2' H H 0 19.721 -9.486 -20.866 +AOV HB HB H H 0 19.258 -8.181 -19.200 +AOV "H1'" H1' H H 0 17.193 -8.721 -20.459 +AOV H8 H8 H H 0 17.707 -10.579 -23.598 +AOV H61N H61N H H 0 16.464 -15.627 -20.730 +AOV H62N H62N H H 0 16.731 -15.006 -22.096 +AOV H2 H2 H H 0 16.721 -12.388 -17.807 +AOV H2G1 H2G1 H H 0 16.899 -3.633 -29.099 +AOV H3G1 H3G1 H H 0 17.245 -6.510 -32.650 +AOV H4G1 H4G1 H H 0 18.743 -2.930 -32.768 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AOV PB P(OP)(O)3 +AOV O1B O(PO3) +AOV O2B O(PO3) +AOV O3B O(PO3) +AOV PA P(OC)(OP)(O)2 +AOV O1A O(PO3) +AOV O2A O(PO3) +AOV O3A O(PO3)2 +AOV "O5'" O(CC[5]HH)(PO3) +AOV "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +AOV "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +AOV "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +AOV "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +AOV "O3'" O(C[5]C[5]2H)(H) +AOV "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +AOV "O2'" O(C[5]C[5]2H)(H) +AOV "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +AOV N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +AOV C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AOV N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AOV C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AOV C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AOV N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AOV N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AOV C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AOV N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AOV C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AOV O1G O +AOV O2G O(H) +AOV O3G O(H) +AOV O4G O(H) +AOV "H5'1" H(CC[5]HO) +AOV "H5'2" H(CC[5]HO) +AOV "H4'" H(C[5]C[5]O[5]C) +AOV "H3'" H(C[5]C[5]2O) +AOV HA H(OC[5]) +AOV "H2'" H(C[5]C[5]2O) +AOV HB H(OC[5]) +AOV "H1'" H(C[5]N[5a]C[5]O[5]) +AOV H8 H(C[5a]N[5a]2) +AOV H61N H(NC[6a]H) +AOV H62N H(NC[6a]H) +AOV H2 H(C[6a]N[6a]2) +AOV H2G1 H(O) +AOV H3G1 H(O) +AOV H4G1 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AOV O3B VG SING n 2.0 0.04 2.0 0.04 +AOV VG O1G DOUB n 1.64 0.03 1.64 0.03 +AOV VG O2G SING n 1.64 0.03 1.64 0.03 +AOV VG O3G SING n 1.64 0.03 1.64 0.03 +AOV VG O4G SING n 2.0 0.04 2.0 0.04 +AOV PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 +AOV PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 +AOV PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 +AOV PB O3A SINGLE n 1.620 0.0143 1.620 0.0143 +AOV PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +AOV PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +AOV PA O3A SINGLE n 1.601 0.0120 1.601 0.0120 +AOV PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +AOV "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +AOV "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +AOV "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +AOV "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +AOV "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +AOV "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +AOV "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +AOV "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +AOV "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +AOV "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +AOV N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +AOV N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +AOV C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AOV N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AOV C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AOV C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AOV C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AOV C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AOV N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AOV C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AOV N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +AOV "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +AOV "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +AOV "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +AOV "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +AOV "O3'" HA SINGLE n 0.972 0.0180 0.839 0.0200 +AOV "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +AOV "O2'" HB SINGLE n 0.972 0.0180 0.839 0.0200 +AOV "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +AOV C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AOV N6 H61N SINGLE n 1.013 0.0120 0.880 0.0200 +AOV N6 H62N SINGLE n 1.013 0.0120 0.880 0.0200 +AOV C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +AOV O2G H2G1 SINGLE n 0.966 0.0059 1.014 0.0200 +AOV O3G H3G1 SINGLE n 0.966 0.0059 1.014 0.0200 +AOV O4G H4G1 SINGLE n 0.966 0.0059 1.014 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +AOV VG O3B PB 180.00 5.0 +AOV VG O2G H2G1 180.00 5.0 +AOV VG O3G H3G1 180.00 5.0 +AOV VG O4G H4G1 180.00 5.0 +AOV O1B PB O2B 112.609 3.00 +AOV O1B PB O3B 112.609 3.00 +AOV O1B PB O3A 106.004 3.00 +AOV O2B PB O3B 112.609 3.00 +AOV O2B PB O3A 106.004 3.00 +AOV O3B PB O3A 106.004 3.00 +AOV O1A PA O2A 118.805 3.00 +AOV O1A PA O3A 109.053 3.00 +AOV O1A PA "O5'" 109.340 2.31 +AOV O2A PA O3A 109.053 3.00 +AOV O2A PA "O5'" 109.340 2.31 +AOV O3A PA "O5'" 100.137 3.00 +AOV PB O3A PA 132.613 3.00 +AOV PA "O5'" "C5'" 116.362 1.50 +AOV "O5'" "C5'" "C4'" 109.454 1.61 +AOV "O5'" "C5'" "H5'1" 109.882 1.50 +AOV "O5'" "C5'" "H5'2" 109.882 1.50 +AOV "C4'" "C5'" "H5'1" 109.589 1.50 +AOV "C4'" "C5'" "H5'2" 109.589 1.50 +AOV "H5'1" "C5'" "H5'2" 108.471 1.50 +AOV "C5'" "C4'" "O4'" 109.154 1.50 +AOV "C5'" "C4'" "C3'" 115.288 1.50 +AOV "C5'" "C4'" "H4'" 108.351 1.59 +AOV "O4'" "C4'" "C3'" 105.318 1.50 +AOV "O4'" "C4'" "H4'" 109.120 1.50 +AOV "C3'" "C4'" "H4'" 109.322 2.54 +AOV "C4'" "O4'" "C1'" 109.502 2.85 +AOV "C4'" "C3'" "O3'" 110.713 3.00 +AOV "C4'" "C3'" "C2'" 102.593 1.50 +AOV "C4'" "C3'" "H3'" 110.577 3.00 +AOV "O3'" "C3'" "C2'" 111.671 3.00 +AOV "O3'" "C3'" "H3'" 110.541 2.08 +AOV "C2'" "C3'" "H3'" 110.454 1.85 +AOV "C3'" "O3'" HA 109.389 3.00 +AOV "C3'" "C2'" "O2'" 112.677 3.00 +AOV "C3'" "C2'" "C1'" 101.406 1.50 +AOV "C3'" "C2'" "H2'" 110.788 1.91 +AOV "O2'" "C2'" "C1'" 110.814 3.00 +AOV "O2'" "C2'" "H2'" 110.904 1.50 +AOV "C1'" "C2'" "H2'" 110.342 1.91 +AOV "C2'" "O2'" HB 109.217 3.00 +AOV "O4'" "C1'" "C2'" 106.114 1.65 +AOV "O4'" "C1'" N9 108.577 1.50 +AOV "O4'" "C1'" "H1'" 109.833 2.53 +AOV "C2'" "C1'" N9 113.380 2.77 +AOV "C2'" "C1'" "H1'" 109.222 1.50 +AOV N9 "C1'" "H1'" 109.411 1.50 +AOV "C1'" N9 C8 127.072 3.00 +AOV "C1'" N9 C4 126.969 2.94 +AOV C8 N9 C4 105.958 1.50 +AOV N9 C8 N7 113.692 1.50 +AOV N9 C8 H8 122.949 1.50 +AOV N7 C8 H8 123.359 1.50 +AOV C8 N7 C5 103.906 1.50 +AOV N7 C5 C6 131.998 1.50 +AOV N7 C5 C4 110.646 1.50 +AOV C6 C5 C4 117.356 1.50 +AOV C5 C6 N6 123.773 1.50 +AOV C5 C6 N1 117.375 1.50 +AOV N6 C6 N1 118.852 1.50 +AOV C6 N6 H61N 119.818 3.00 +AOV C6 N6 H62N 119.818 3.00 +AOV H61N N6 H62N 120.363 3.00 +AOV C6 N1 C2 118.603 1.50 +AOV N1 C2 N3 129.210 1.50 +AOV N1 C2 H2 115.363 1.50 +AOV N3 C2 H2 115.427 1.50 +AOV C2 N3 C4 111.101 1.50 +AOV N9 C4 C5 105.797 1.50 +AOV N9 C4 N3 127.848 1.50 +AOV C5 C4 N3 126.355 1.50 +AOV O3G VG O4G 90.478 6.018 +AOV O3G VG O3B 90.478 6.018 +AOV O3G VG O1G 119.941 9.227 +AOV O3G VG O2G 119.941 9.227 +AOV O4G VG O3B 165.064 6.072 +AOV O4G VG O1G 90.478 6.018 +AOV O4G VG O2G 90.478 6.018 +AOV O3B VG O1G 90.478 6.018 +AOV O3B VG O2G 90.478 6.018 +AOV O1G VG O2G 119.941 9.227 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +AOV sp3_sp3_27 PA O3A PB O1B 60.000 10.0 3 +AOV sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AOV sp3_sp3_50 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AOV sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AOV sp3_sp3_55 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +AOV sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AOV sp3_sp3_58 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +AOV sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AOV sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AOV const_13 N7 C8 N9 C4 0.000 0.0 1 +AOV const_16 H8 C8 N9 "C1'" 0.000 0.0 1 +AOV const_25 C5 C4 N9 C8 0.000 0.0 1 +AOV const_28 N3 C4 N9 "C1'" 0.000 0.0 1 +AOV const_17 N9 C8 N7 C5 0.000 0.0 1 +AOV const_19 C4 C5 N7 C8 0.000 0.0 1 +AOV const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 +AOV const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 +AOV const_21 N9 C4 C5 N7 0.000 0.0 1 +AOV const_24 N3 C4 C5 C6 0.000 0.0 1 +AOV sp2_sp2_29 C5 C6 N6 H61N 180.000 5.0 2 +AOV sp2_sp2_32 N1 C6 N6 H62N 180.000 5.0 2 +AOV const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 +AOV const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 +AOV const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 +AOV const_11 C5 C4 N3 C2 0.000 0.0 1 +AOV sp3_sp3_30 PB O3A PA O1A 60.000 10.0 3 +AOV sp3_sp3_33 "C5'" "O5'" PA O1A 60.000 10.0 3 +AOV sp3_sp3_34 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AOV sp3_sp3_37 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +AOV chir_1 PA O3A "O5'" O2A both +AOV chir_2 "C4'" "O4'" "C3'" "C5'" negative +AOV chir_3 "C3'" "O3'" "C4'" "C2'" positive +AOV chir_4 "C2'" "O2'" "C1'" "C3'" negative +AOV chir_5 "C1'" "O4'" N9 "C2'" negative +AOV chir_6 PB O3A O2B O3B both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +AOV plan-1 "C1'" 0.020 +AOV plan-1 C4 0.020 +AOV plan-1 C5 0.020 +AOV plan-1 C6 0.020 +AOV plan-1 C8 0.020 +AOV plan-1 H8 0.020 +AOV plan-1 N3 0.020 +AOV plan-1 N7 0.020 +AOV plan-1 N9 0.020 +AOV plan-2 C2 0.020 +AOV plan-2 C4 0.020 +AOV plan-2 C5 0.020 +AOV plan-2 C6 0.020 +AOV plan-2 H2 0.020 +AOV plan-2 N1 0.020 +AOV plan-2 N3 0.020 +AOV plan-2 N6 0.020 +AOV plan-2 N7 0.020 +AOV plan-2 N9 0.020 +AOV plan-3 C6 0.020 +AOV plan-3 H61N 0.020 +AOV plan-3 H62N 0.020 +AOV plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AOV ring-1 C4' NO +AOV ring-1 O4' NO +AOV ring-1 C3' NO +AOV ring-1 C2' NO +AOV ring-1 C1' NO +AOV ring-2 N9 YES +AOV ring-2 C8 YES +AOV ring-2 N7 YES +AOV ring-2 C5 YES +AOV ring-2 C4 YES +AOV ring-3 C5 YES +AOV ring-3 C6 YES +AOV ring-3 N1 YES +AOV ring-3 C2 YES +AOV ring-3 N3 YES +AOV ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AOV acedrg 288 "dictionary generator" +AOV acedrg_database 12 "data source" +AOV rdkit 2019.09.1 "Chemoinformatics tool" +AOV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AOV servalcat 0.4.62 'optimization tool' diff --git a/a/APW.cif b/a/APW.cif index 13e62b4650..71dc1218c9 100644 --- a/a/APW.cif +++ b/a/APW.cif @@ -7,60 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -APW APW '"{5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPP' NON-POLYMER 42 28 . +APW APW . NON-POLYMER 41 27 . data_comp_APW + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -APW O1B O O 0.000 0.000 0.000 0.000 -APW PB P P 0.000 -0.981 -0.909 -0.634 -APW O2B O O2 0.000 -0.257 -2.334 -1.009 -APW MG MG MG 0.000 -1.839 -3.390 -1.035 -APW N3B N NH2 0.000 -1.598 -0.198 -2.028 -APW H3B2 H H 0.000 -1.574 -0.711 -2.887 -APW H3B1 H H 0.000 -1.979 0.726 -1.975 -APW O3A O O2 0.000 -2.180 -1.220 0.395 -APW PA P P 0.000 -3.567 -1.482 -0.383 -APW O2A O O2 0.000 -3.683 -3.093 -0.677 -APW O1A O O 0.000 -3.572 -0.737 -1.663 -APW "O5'" O O2 0.000 -4.804 -1.003 0.531 -APW "C5'" C CH2 0.000 -5.986 -1.171 -0.254 -APW "H5'1" H H 0.000 -6.092 -2.221 -0.533 -APW "H5'2" H H 0.000 -5.911 -0.562 -1.158 -APW "C4'" C CH1 0.000 -7.205 -0.731 0.560 -APW "H4'" H H 0.000 -7.251 -1.285 1.508 -APW "O4'" O O2 0.000 -7.157 0.690 0.810 -APW "C1'" C CH1 0.000 -8.517 1.067 1.119 -APW "H1'" H H 0.000 -8.764 0.793 2.154 -APW "C2'" C CH1 0.000 -9.387 0.264 0.127 -APW H1 H H 0.000 -9.613 0.868 -0.763 -APW "O2'" O OH1 0.000 -10.595 -0.174 0.753 -APW "H2'" H H 0.000 -11.096 -0.725 0.136 -APW "C3'" C CH1 0.000 -8.502 -0.947 -0.251 -APW "H3'" H H 0.000 -8.287 -0.945 -1.328 -APW "O3'" O OH1 0.000 -9.134 -2.170 0.132 -APW H2 H H 0.000 -9.943 -2.289 -0.383 -APW N9 N NR5 0.000 -8.706 2.506 0.913 -APW C8 C CR15 0.000 -7.944 3.314 0.124 -APW H8 H H 0.000 -7.092 2.989 -0.460 -APW N7 N NRD5 0.000 -8.393 4.535 0.174 -APW C5 C CR56 0.000 -9.472 4.586 0.992 -APW C6 C CR6 0.000 -10.337 5.604 1.424 -APW N6 N NH2 0.000 -10.176 6.906 0.981 -APW HN62 H H 0.000 -9.426 7.143 0.339 -APW HN61 H H 0.000 -10.806 7.639 1.292 -APW N1 N NRD6 0.000 -11.318 5.289 2.264 -APW C2 C CR16 0.000 -11.480 4.050 2.692 -APW H3 H H 0.000 -12.292 3.836 3.375 -APW N3 N NRD6 0.000 -10.689 3.066 2.318 -APW C4 C CR56 0.000 -9.682 3.285 1.482 +APW MG MG MG MG 2.00 28.118 29.591 19.767 +APW O2A O2A O OP -1 29.114 31.403 19.440 +APW PA PA P P 0 29.198 32.239 20.664 +APW O1A O1A O O 0 29.820 33.583 20.542 +APW O3A O3A O O2 0 30.016 31.386 21.745 +APW PB PB P P 0 30.015 29.820 22.072 +APW O1B O1B O O 0 30.532 29.713 23.478 +APW O2B O2B O OP -1 28.607 29.384 21.789 +APW N3B N3B N N32 0 31.061 29.199 21.002 +APW "O5'" O5' O O2 0 27.744 32.335 21.326 +APW "C5'" C5' C CH2 0 27.612 33.112 22.546 +APW "C4'" C4' C CH1 0 26.176 33.070 23.016 +APW "C3'" C3' C CH1 0 25.849 33.918 24.253 +APW "O3'" O3' O OH1 0 25.458 35.223 23.840 +APW "C2'" C2' C CH1 0 24.714 33.128 24.924 +APW "O2'" O2' O OH1 0 23.435 33.452 24.415 +APW "C1'" C1' C CH1 0 25.092 31.679 24.598 +APW "O4'" O4' O O2 0 25.840 31.715 23.384 +APW N9 N9 N NR5 0 25.888 31.022 25.640 +APW C4 C4 C CR56 0 25.388 30.499 26.810 +APW C5 C5 C CR56 0 26.475 29.984 27.491 +APW N7 N7 N NRD5 0 27.642 30.176 26.765 +APW C8 C8 C CR15 0 27.242 30.794 25.681 +APW N3 N3 N NRD6 0 24.110 30.485 27.224 +APW C2 C2 C CR16 0 23.998 29.896 28.410 +APW N1 N1 N NRD6 0 24.951 29.356 29.179 +APW C6 C6 C CR6 0 26.233 29.382 28.740 +APW N6 N6 N NH2 0 27.187 28.846 29.501 +APW H3B1 H3B1 H H 0 31.169 28.360 21.050 +APW H3B2 H3B2 H H 0 31.771 29.647 20.891 +APW "H5'1" H5'1 H H 0 27.881 34.051 22.375 +APW "H5'2" H5'2 H H 0 28.203 32.738 23.248 +APW "H4'" H4' H H 0 25.597 33.353 22.263 +APW "H3'" H3' H H 0 26.627 33.980 24.868 +APW H2 H2 H H 0 25.388 35.735 24.504 +APW H1 H1 H H 0 24.740 33.266 25.905 +APW "H2'" H2' H H 0 22.830 33.118 24.895 +APW "H1'" H1' H H 0 24.243 31.143 24.443 +APW H8 H8 H H 0 27.827 31.057 24.992 +APW H3 H3 H H 0 23.121 29.852 28.761 +APW HN61 HN61 H H 0 26.984 28.481 30.277 +APW HN62 HN62 H H 0 28.025 28.857 29.229 loop_ _chem_comp_tree.comp_id @@ -68,107 +70,154 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -APW O1B n/a PB START -APW PB O1B O3A . -APW O2B PB MG . -APW MG O2B . . -APW N3B PB H3B1 . -APW H3B2 N3B . . -APW H3B1 N3B . . -APW O3A PB PA . -APW PA O3A "O5'" . -APW O2A PA . . -APW O1A PA . . -APW "O5'" PA "C5'" . -APW "C5'" "O5'" "C4'" . -APW "H5'1" "C5'" . . -APW "H5'2" "C5'" . . -APW "C4'" "C5'" "O4'" . -APW "H4'" "C4'" . . -APW "O4'" "C4'" "C1'" . -APW "C1'" "O4'" N9 . -APW "H1'" "C1'" . . -APW "C2'" "C1'" "C3'" . -APW H1 "C2'" . . -APW "O2'" "C2'" "H2'" . -APW "H2'" "O2'" . . -APW "C3'" "C2'" "O3'" . -APW "H3'" "C3'" . . -APW "O3'" "C3'" H2 . -APW H2 "O3'" . . -APW N9 "C1'" C8 . -APW C8 N9 N7 . -APW H8 C8 . . -APW N7 C8 C5 . -APW C5 N7 C6 . -APW C6 C5 N1 . -APW N6 C6 HN61 . -APW HN62 N6 . . -APW HN61 N6 . . -APW N1 C6 C2 . -APW C2 N1 N3 . -APW H3 C2 . . -APW N3 C2 C4 . -APW C4 N3 . END -APW MG O2A . ADD -APW "C4'" "C3'" . ADD -APW N9 C4 . ADD -APW C4 C5 . ADD +APW O1B n/a PB START +APW PB O1B O3A . +APW O2B PB MG . +APW MG O2B . . +APW N3B PB H3B1 . +APW H3B2 N3B . . +APW H3B1 N3B . . +APW O3A PB PA . +APW PA O3A "O5'" . +APW O2A PA . . +APW O1A PA . . +APW "O5'" PA "C5'" . +APW "C5'" "O5'" "C4'" . +APW "H5'1" "C5'" . . +APW "H5'2" "C5'" . . +APW "C4'" "C5'" "O4'" . +APW "H4'" "C4'" . . +APW "O4'" "C4'" "C1'" . +APW "C1'" "O4'" N9 . +APW "H1'" "C1'" . . +APW "C2'" "C1'" "C3'" . +APW H1 "C2'" . . +APW "O2'" "C2'" "H2'" . +APW "H2'" "O2'" . . +APW "C3'" "C2'" "O3'" . +APW "H3'" "C3'" . . +APW "O3'" "C3'" H2 . +APW H2 "O3'" . . +APW N9 "C1'" C8 . +APW C8 N9 N7 . +APW H8 C8 . . +APW N7 C8 C5 . +APW C5 N7 C6 . +APW C6 C5 N1 . +APW N6 C6 HN61 . +APW HN62 N6 . . +APW HN61 N6 . . +APW N1 C6 C2 . +APW C2 N1 N3 . +APW H3 C2 . . +APW N3 C2 C4 . +APW C4 N3 . END +APW MG O2A . ADD +APW "C4'" "C3'" . ADD +APW N9 C4 . ADD +APW C4 C5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +APW O2A O(PO3) +APW PA P(OC)(OP)(O)2 +APW O1A O(PO3) +APW O3A O(PNOO)(PO3) +APW PB P(NHH)(OP)(O)2 +APW O1B O(PNOO) +APW O2B O(PNOO) +APW N3B N(PO3)(H)2 +APW "O5'" O(CC[5]HH)(PO3) +APW "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +APW "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +APW "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +APW "O3'" O(C[5]C[5]2H)(H) +APW "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +APW "O2'" O(C[5]C[5]2H)(H) +APW "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +APW "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +APW N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +APW C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +APW C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +APW N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +APW C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +APW N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +APW C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +APW N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +APW C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +APW N6 N(C[6a]C[5a,6a]N[6a])(H)2 +APW H3B1 H(NHP) +APW H3B2 H(NHP) +APW "H5'1" H(CC[5]HO) +APW "H5'2" H(CC[5]HO) +APW "H4'" H(C[5]C[5]O[5]C) +APW "H3'" H(C[5]C[5]2O) +APW H2 H(OC[5]) +APW H1 H(C[5]C[5]2O) +APW "H2'" H(OC[5]) +APW "H1'" H(C[5]N[5a]C[5]O[5]) +APW H8 H(C[5a]N[5a]2) +APW H3 H(C[6a]N[6a]2) +APW HN61 H(NC[6a]H) +APW HN62 H(NC[6a]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -APW MG O2A single 1.970 0.020 1.970 0.020 -APW MG O2B single 1.970 0.020 1.970 0.020 -APW O2A PA single 1.610 0.020 1.610 0.020 -APW O1A PA double 1.480 0.020 1.480 0.020 -APW PA O3A single 1.610 0.020 1.610 0.020 -APW "O5'" PA single 1.610 0.020 1.610 0.020 -APW O3A PB single 1.610 0.020 1.610 0.020 -APW PB O1B double 1.480 0.020 1.480 0.020 -APW O2B PB single 1.610 0.020 1.610 0.020 -APW N3B PB single 1.750 0.020 1.750 0.020 -APW H3B1 N3B single 1.036 0.016 0.914 0.007 -APW H3B2 N3B single 1.036 0.016 0.914 0.007 -APW "C5'" "O5'" single 1.426 0.020 1.426 0.020 -APW "C4'" "C5'" single 1.524 0.020 1.524 0.020 -APW "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -APW "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -APW "C4'" "C3'" single 1.524 0.020 1.524 0.020 -APW "O4'" "C4'" single 1.426 0.020 1.426 0.020 -APW "H4'" "C4'" single 1.089 0.010 0.989 0.005 -APW "O3'" "C3'" single 1.432 0.020 1.432 0.020 -APW "C3'" "C2'" single 1.524 0.020 1.524 0.020 -APW "H3'" "C3'" single 1.089 0.010 0.989 0.005 -APW H2 "O3'" single 0.970 0.012 0.839 0.014 -APW "O2'" "C2'" single 1.432 0.020 1.432 0.020 -APW "C2'" "C1'" single 1.524 0.020 1.524 0.020 -APW H1 "C2'" single 1.089 0.010 0.989 0.005 -APW "H2'" "O2'" single 0.970 0.012 0.839 0.014 -APW "C1'" "O4'" single 1.426 0.020 1.426 0.020 -APW N9 "C1'" single 1.485 0.020 1.485 0.020 -APW "H1'" "C1'" single 1.089 0.010 0.989 0.005 -APW N9 C4 single 1.337 0.020 1.337 0.020 -APW C8 N9 single 1.337 0.020 1.337 0.020 -APW C4 C5 single 1.490 0.020 1.490 0.020 -APW C4 N3 double 1.355 0.020 1.355 0.020 -APW C5 N7 single 1.350 0.020 1.350 0.020 -APW C6 C5 double 1.490 0.020 1.490 0.020 -APW N7 C8 double 1.350 0.020 1.350 0.020 -APW H8 C8 single 1.082 0.013 0.975 0.010 -APW N3 C2 single 1.337 0.020 1.337 0.020 -APW C2 N1 double 1.337 0.020 1.337 0.020 -APW H3 C2 single 1.082 0.013 0.975 0.010 -APW N1 C6 single 1.350 0.020 1.350 0.020 -APW N6 C6 single 1.355 0.020 1.355 0.020 -APW HN61 N6 single 1.016 0.010 0.899 0.007 -APW HN62 N6 single 1.016 0.010 0.899 0.007 +APW MG O2A SING n 2.07 0.06 2.07 0.06 +APW MG O2B SING n 2.07 0.06 2.07 0.06 +APW O2A PA SINGLE n 1.485 0.0100 1.485 0.0100 +APW PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +APW PA O3A SINGLE n 1.602 0.0126 1.602 0.0126 +APW PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +APW O3A PB SINGLE n 1.604 0.0199 1.604 0.0199 +APW PB O1B DOUBLE n 1.503 0.0168 1.503 0.0168 +APW PB O2B SINGLE n 1.503 0.0168 1.503 0.0168 +APW PB N3B SINGLE n 1.620 0.0185 1.620 0.0185 +APW "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +APW "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +APW "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +APW "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +APW "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +APW "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +APW "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +APW "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +APW "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +APW "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +APW N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +APW N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +APW C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +APW C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +APW C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +APW C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +APW N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +APW N3 C2 DOUBLE y 1.329 0.0100 1.329 0.0100 +APW C2 N1 SINGLE y 1.338 0.0100 1.338 0.0100 +APW N1 C6 DOUBLE y 1.355 0.0106 1.355 0.0106 +APW C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +APW N3B H3B1 SINGLE n 1.018 0.0520 0.847 0.0200 +APW N3B H3B2 SINGLE n 1.018 0.0520 0.847 0.0200 +APW "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +APW "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +APW "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +APW "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +APW "O3'" H2 SINGLE n 0.972 0.0180 0.839 0.0200 +APW "C2'" H1 SINGLE n 1.092 0.0100 0.991 0.0200 +APW "O2'" "H2'" SINGLE n 0.972 0.0180 0.839 0.0200 +APW "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +APW C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +APW C2 H3 SINGLE n 1.085 0.0150 0.946 0.0200 +APW N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +APW N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -177,83 +226,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -APW O1B PB O2B 109.500 3.000 -APW O1B PB N3B 109.500 3.000 -APW O1B PB O3A 109.500 3.000 -APW O2B PB N3B 109.500 3.000 -APW O2B PB O3A 102.600 3.000 -APW N3B PB O3A 109.500 3.000 -APW PB O2B MG 120.000 3.000 -APW O2B MG O2A 144.000 3.000 -APW PB N3B H3B2 120.000 3.000 -APW PB N3B H3B1 120.000 3.000 -APW H3B2 N3B H3B1 120.000 3.000 -APW PB O3A PA 120.500 3.000 -APW O3A PA O2A 102.600 3.000 -APW O3A PA O1A 109.500 3.000 -APW O3A PA "O5'" 102.600 3.000 -APW O2A PA O1A 109.500 3.000 -APW O2A PA "O5'" 102.600 3.000 -APW O1A PA "O5'" 109.500 3.000 -APW PA O2A MG 120.000 3.000 -APW PA "O5'" "C5'" 120.500 3.000 -APW "O5'" "C5'" "H5'1" 109.470 3.000 -APW "O5'" "C5'" "H5'2" 109.470 3.000 -APW "O5'" "C5'" "C4'" 109.470 3.000 -APW "H5'1" "C5'" "H5'2" 107.900 3.000 -APW "H5'1" "C5'" "C4'" 109.470 3.000 -APW "H5'2" "C5'" "C4'" 109.470 3.000 -APW "C5'" "C4'" "H4'" 108.340 3.000 -APW "C5'" "C4'" "O4'" 109.470 3.000 -APW "C5'" "C4'" "C3'" 111.000 3.000 -APW "H4'" "C4'" "O4'" 109.470 3.000 -APW "H4'" "C4'" "C3'" 108.340 3.000 -APW "O4'" "C4'" "C3'" 109.470 3.000 -APW "C4'" "O4'" "C1'" 111.800 3.000 -APW "O4'" "C1'" "H1'" 109.470 3.000 -APW "O4'" "C1'" "C2'" 109.470 3.000 -APW "O4'" "C1'" N9 109.470 3.000 -APW "H1'" "C1'" "C2'" 108.340 3.000 -APW "H1'" "C1'" N9 109.470 3.000 -APW "C2'" "C1'" N9 109.470 3.000 -APW "C1'" "C2'" H1 108.340 3.000 -APW "C1'" "C2'" "O2'" 109.470 3.000 -APW "C1'" "C2'" "C3'" 111.000 3.000 -APW H1 "C2'" "O2'" 109.470 3.000 -APW H1 "C2'" "C3'" 108.340 3.000 -APW "O2'" "C2'" "C3'" 109.470 3.000 -APW "C2'" "O2'" "H2'" 109.470 3.000 -APW "C2'" "C3'" "H3'" 108.340 3.000 -APW "C2'" "C3'" "O3'" 109.470 3.000 -APW "C2'" "C3'" "C4'" 111.000 3.000 -APW "H3'" "C3'" "O3'" 109.470 3.000 -APW "H3'" "C3'" "C4'" 108.340 3.000 -APW "O3'" "C3'" "C4'" 109.470 3.000 -APW "C3'" "O3'" H2 109.470 3.000 -APW "C1'" N9 C8 126.000 3.000 -APW "C1'" N9 C4 126.000 3.000 -APW C8 N9 C4 108.000 3.000 -APW N9 C8 H8 126.000 3.000 -APW N9 C8 N7 108.000 3.000 -APW H8 C8 N7 126.000 3.000 -APW C8 N7 C5 108.000 3.000 -APW N7 C5 C6 132.000 3.000 -APW N7 C5 C4 108.000 3.000 -APW C6 C5 C4 120.000 3.000 -APW C5 C6 N6 120.000 3.000 -APW C5 C6 N1 120.000 3.000 -APW N6 C6 N1 120.000 3.000 -APW C6 N6 HN62 120.000 3.000 -APW C6 N6 HN61 120.000 3.000 -APW HN62 N6 HN61 120.000 3.000 -APW C6 N1 C2 120.000 3.000 -APW N1 C2 H3 120.000 3.000 -APW N1 C2 N3 120.000 3.000 -APW H3 C2 N3 120.000 3.000 -APW C2 N3 C4 120.000 3.000 -APW N3 C4 N9 132.000 3.000 -APW N3 C4 C5 120.000 3.000 -APW N9 C4 C5 108.000 3.000 +APW MG O2A PA 109.47 5.0 +APW MG O2B PB 109.47 5.0 +APW O2A PA O1A 118.805 3.00 +APW O2A PA O3A 108.347 3.00 +APW O2A PA "O5'" 109.340 2.31 +APW O1A PA O3A 108.347 3.00 +APW O1A PA "O5'" 109.340 2.31 +APW O3A PA "O5'" 100.192 3.00 +APW PA O3A PB 132.613 3.00 +APW O3A PB O1B 106.110 3.00 +APW O3A PB O2B 106.110 3.00 +APW O3A PB N3B 105.553 3.00 +APW O1B PB O2B 118.893 1.50 +APW O1B PB N3B 113.940 3.00 +APW O2B PB N3B 113.940 3.00 +APW PB N3B H3B1 115.104 3.00 +APW PB N3B H3B2 115.104 3.00 +APW H3B1 N3B H3B2 115.094 3.00 +APW PA "O5'" "C5'" 116.362 1.50 +APW "O5'" "C5'" "C4'" 109.454 1.61 +APW "O5'" "C5'" "H5'1" 109.882 1.50 +APW "O5'" "C5'" "H5'2" 109.882 1.50 +APW "C4'" "C5'" "H5'1" 109.589 1.50 +APW "C4'" "C5'" "H5'2" 109.589 1.50 +APW "H5'1" "C5'" "H5'2" 108.471 1.50 +APW "C5'" "C4'" "C3'" 115.288 1.50 +APW "C5'" "C4'" "O4'" 109.154 1.50 +APW "C5'" "C4'" "H4'" 108.351 1.59 +APW "C3'" "C4'" "O4'" 105.318 1.50 +APW "C3'" "C4'" "H4'" 109.322 2.54 +APW "O4'" "C4'" "H4'" 109.120 1.50 +APW "C4'" "C3'" "O3'" 110.713 3.00 +APW "C4'" "C3'" "C2'" 102.593 1.50 +APW "C4'" "C3'" "H3'" 110.577 3.00 +APW "O3'" "C3'" "C2'" 111.671 3.00 +APW "O3'" "C3'" "H3'" 110.541 2.08 +APW "C2'" "C3'" "H3'" 110.454 1.85 +APW "C3'" "O3'" H2 109.389 3.00 +APW "C3'" "C2'" "O2'" 112.677 3.00 +APW "C3'" "C2'" "C1'" 101.406 1.50 +APW "C3'" "C2'" H1 110.788 1.91 +APW "O2'" "C2'" "C1'" 110.814 3.00 +APW "O2'" "C2'" H1 110.904 1.50 +APW "C1'" "C2'" H1 110.342 1.91 +APW "C2'" "O2'" "H2'" 109.217 3.00 +APW "C2'" "C1'" "O4'" 106.114 1.65 +APW "C2'" "C1'" N9 113.380 2.77 +APW "C2'" "C1'" "H1'" 109.222 1.50 +APW "O4'" "C1'" N9 108.577 1.50 +APW "O4'" "C1'" "H1'" 109.833 2.53 +APW N9 "C1'" "H1'" 109.411 1.50 +APW "C4'" "O4'" "C1'" 109.502 2.85 +APW "C1'" N9 C4 126.969 2.94 +APW "C1'" N9 C8 127.072 3.00 +APW C4 N9 C8 105.958 1.50 +APW N9 C4 C5 105.797 1.50 +APW N9 C4 N3 127.848 1.50 +APW C5 C4 N3 126.355 1.50 +APW C4 C5 N7 110.646 1.50 +APW C4 C5 C6 117.356 1.50 +APW N7 C5 C6 131.998 1.50 +APW C5 N7 C8 103.906 1.50 +APW N9 C8 N7 113.692 1.50 +APW N9 C8 H8 122.949 1.50 +APW N7 C8 H8 123.359 1.50 +APW C4 N3 C2 111.101 1.50 +APW N3 C2 N1 129.210 1.50 +APW N3 C2 H3 115.427 1.50 +APW N1 C2 H3 115.363 1.50 +APW C2 N1 C6 118.603 1.50 +APW C5 C6 N1 117.375 1.50 +APW C5 C6 N6 123.773 1.50 +APW N1 C6 N6 118.852 1.50 +APW C6 N6 HN61 119.818 3.00 +APW C6 N6 HN62 119.818 3.00 +APW HN61 N6 HN62 120.363 3.00 +APW O2A MG O2B 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -265,35 +314,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -APW var_1 O1B PB O2B MG 150.000 20.000 1 -APW var_2 PB O2B MG O2A 0.000 20.000 1 -APW var_3 PA O2A MG O2B 0.000 20.000 1 -APW var_4 O1B PB N3B H3B1 -52.414 20.000 1 -APW var_5 O1B PB O3A PA 150.000 20.000 1 -APW var_6 PB O3A PA "O5'" -150.000 20.000 1 -APW var_7 O3A PA O2A MG -30.000 20.000 1 -APW var_8 O3A PA "O5'" "C5'" 175.806 20.000 1 -APW var_9 PA "O5'" "C5'" "C4'" -179.988 20.000 1 -APW var_10 "O5'" "C5'" "C4'" "O4'" 66.380 20.000 3 -APW var_11 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 -APW var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 -APW var_13 "C4'" "O4'" "C1'" N9 -150.000 20.000 1 -APW var_14 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3 -APW var_15 "C1'" "C2'" "O2'" "H2'" -176.111 20.000 1 -APW var_16 "C1'" "C2'" "C3'" "O3'" 120.000 20.000 3 -APW var_17 "C2'" "C3'" "O3'" H2 65.251 20.000 1 -APW var_18 "O4'" "C1'" N9 C8 22.039 20.000 1 -APW CONST_1 "C1'" N9 C4 N3 0.000 0.000 0 -APW CONST_2 "C1'" N9 C8 N7 180.000 0.000 0 -APW CONST_3 N9 C8 N7 C5 0.000 0.000 0 -APW CONST_4 C8 N7 C5 C6 180.000 0.000 0 -APW CONST_5 N7 C5 C6 N1 180.000 0.000 0 -APW CONST_6 C5 C6 N6 HN61 179.724 0.000 0 -APW CONST_7 C5 C6 N1 C2 0.000 0.000 0 -APW CONST_8 C6 N1 C2 N3 0.000 0.000 0 -APW CONST_9 N1 C2 N3 C4 0.000 0.000 0 -APW CONST_10 C2 N3 C4 N9 180.000 0.000 0 -APW CONST_11 N3 C4 C5 N7 180.000 0.000 0 +APW sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +APW sp3_sp3_59 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +APW sp3_sp3_61 "C4'" "C3'" "O3'" H2 180.000 10.0 3 +APW sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +APW sp3_sp3_64 "C3'" "C2'" "O2'" "H2'" 180.000 10.0 3 +APW sp3_sp3_20 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +APW sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +APW sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +APW const_15 C5 C4 N9 C8 0.000 0.0 1 +APW const_18 N3 C4 N9 "C1'" 0.000 0.0 1 +APW const_23 N7 C8 N9 C4 0.000 0.0 1 +APW const_26 H8 C8 N9 "C1'" 0.000 0.0 1 +APW const_sp2_sp2_1 N9 C4 C5 N7 0.000 0.0 1 +APW const_sp2_sp2_4 N3 C4 C5 C6 0.000 0.0 1 +APW const_27 C5 C4 N3 C2 0.000 0.0 1 +APW const_19 C4 C5 N7 C8 0.000 0.0 1 +APW const_sp2_sp2_5 C4 C5 C6 N1 0.000 0.0 1 +APW const_sp2_sp2_8 N7 C5 C6 N6 0.000 0.0 1 +APW sp3_sp3_31 PB O3A PA O2A 180.000 10.0 3 +APW sp3_sp3_35 "C5'" "O5'" PA O2A -60.000 10.0 3 +APW const_21 N9 C8 N7 C5 0.000 0.0 1 +APW const_13 N1 C2 N3 C4 0.000 0.0 1 +APW const_11 N3 C2 N1 C6 0.000 0.0 1 +APW const_sp2_sp2_9 C5 C6 N1 C2 0.000 0.0 1 +APW sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 +APW sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 +APW sp3_sp3_37 PA O3A PB O1B 180.000 10.0 3 +APW sp3_sp3_40 H3B1 N3B PB O3A 180.000 10.0 3 +APW sp3_sp3_46 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +APW sp3_sp3_49 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -303,42 +353,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -APW chir_01 "C4'" "C5'" "C3'" "O4'" positiv . . . . . -APW chir_02 "C3'" "C4'" "O3'" "C2'" negativ . . . . . -APW chir_03 "C2'" "C3'" "O2'" "C1'" negativ . . . . . -APW chir_04 "C1'" "C2'" "O4'" N9 negativ . . . . . -APW chir_05 MG . . O2B cross5 . O2A . . . +APW chir_1 PA O3A "O5'" O2A both +APW chir_2 PB O3A O2B O1B both +APW chir_3 "C4'" "O4'" "C3'" "C5'" negative +APW chir_4 "C3'" "O3'" "C4'" "C2'" positive +APW chir_5 "C2'" "O2'" "C1'" "C3'" negative +APW chir_6 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -APW plan-1 N3B 0.020 -APW plan-1 PB 0.020 -APW plan-1 H3B1 0.020 -APW plan-1 H3B2 0.020 -APW plan-2 N9 0.020 -APW plan-2 "C1'" 0.020 -APW plan-2 C4 0.020 -APW plan-2 C8 0.020 -APW plan-2 N7 0.020 -APW plan-2 C5 0.020 -APW plan-2 N3 0.020 -APW plan-2 C2 0.020 -APW plan-2 N1 0.020 -APW plan-2 C6 0.020 -APW plan-2 H8 0.020 -APW plan-2 H3 0.020 -APW plan-2 N6 0.020 -APW plan-2 HN62 0.020 -APW plan-2 HN61 0.020 -APW plan-3 N6 0.020 -APW plan-3 C6 0.020 -APW plan-3 HN61 0.020 -APW plan-3 HN62 0.020 +APW plan-1 "C1'" 0.020 +APW plan-1 C4 0.020 +APW plan-1 C5 0.020 +APW plan-1 C6 0.020 +APW plan-1 C8 0.020 +APW plan-1 H8 0.020 +APW plan-1 N3 0.020 +APW plan-1 N7 0.020 +APW plan-1 N9 0.020 +APW plan-2 C2 0.020 +APW plan-2 C4 0.020 +APW plan-2 C5 0.020 +APW plan-2 C6 0.020 +APW plan-2 H3 0.020 +APW plan-2 N1 0.020 +APW plan-2 N3 0.020 +APW plan-2 N6 0.020 +APW plan-2 N7 0.020 +APW plan-2 N9 0.020 +APW plan-3 C6 0.020 +APW plan-3 HN61 0.020 +APW plan-3 HN62 0.020 +APW plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +APW ring-1 C4' NO +APW ring-1 C3' NO +APW ring-1 C2' NO +APW ring-1 C1' NO +APW ring-1 O4' NO +APW ring-2 N9 YES +APW ring-2 C4 YES +APW ring-2 C5 YES +APW ring-2 N7 YES +APW ring-2 C8 YES +APW ring-3 C4 YES +APW ring-3 C5 YES +APW ring-3 N3 YES +APW ring-3 C2 YES +APW ring-3 N1 YES +APW ring-3 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +APW acedrg 290 "dictionary generator" +APW acedrg_database 12 "data source" +APW rdkit 2019.09.1 "Chemoinformatics tool" +APW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +APW servalcat 0.4.62 'optimization tool' diff --git a/a/AUC.cif b/a/AUC.cif index a2bcf8e39b..0b4d0c3fdb 100644 --- a/a/AUC.cif +++ b/a/AUC.cif @@ -7,23 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AUC AUC 'GOLD (I) CYANIDE ION ' NON-POLYMER 5 5 . +AUC AUC "GOLD (I) CYANIDE ION" NON-POLYMER 4 4 . data_comp_AUC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AUC N2 N NS 0.000 0.000 0.000 0.000 -AUC C2 C CSP 0.000 -1.087 0.000 -0.331 -AUC AU AU AU 0.000 -3.144 0.000 -0.957 -AUC C1 C CSP 0.000 -5.201 0.000 -1.583 -AUC N1 N NS 0.000 -6.287 0.000 -1.913 +AUC AU AU AU AU 2.00 33.248 14.635 -18.470 +AUC C1 C1 C C -1 33.823 15.036 -16.586 +AUC N1 N1 N NSP 0 34.181 15.286 -15.415 +AUC C2 C2 C C -1 32.675 14.317 -20.370 +AUC N2 N2 N NSP 0 32.318 14.119 -21.551 loop_ _chem_comp_tree.comp_id @@ -32,24 +34,34 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type AUC N2 n/a C2 START -AUC C2 N2 AU . -AUC AU C2 C1 . -AUC C1 AU N1 . -AUC N1 C1 . END +AUC C2 N2 AU . +AUC AU C2 C1 . +AUC C1 AU N1 . +AUC N1 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AUC C1 C(N) +AUC N1 N(C) +AUC C2 C(N) +AUC N2 N(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AUC C1 AU single 2.150 0.020 2.150 0.020 -AUC AU C2 single 2.150 0.020 2.150 0.020 -AUC N1 C1 triple 1.158 0.020 1.158 0.020 -AUC C2 N2 triple 1.158 0.020 1.158 0.020 +AUC AU C1 SING n 2.01 0.03 2.01 0.03 +AUC AU C2 SING n 2.01 0.03 2.01 0.03 +AUC C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +AUC C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,29 +70,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AUC N2 C2 AU 180.000 3.000 -AUC C2 AU C1 180.000 3.000 -AUC AU C1 N1 180.000 3.000 +AUC AU C1 N1 180.00 5.0 +AUC AU C2 N2 180.00 5.0 +AUC C1 AU C2 177.602 2.149 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -AUC var_1 N2 C2 AU C1 180.000 20.000 1 -AUC var_2 N1 C1 AU C2 180.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AUC acedrg 290 "dictionary generator" +AUC acedrg_database 12 "data source" +AUC rdkit 2019.09.1 "Chemoinformatics tool" +AUC servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -AUC chir_01 AU C2 C1 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AUC servalcat 0.4.62 'optimization tool' diff --git a/a/AUF.cif b/a/AUF.cif index 8fadfbcb55..c096aee6d7 100644 --- a/a/AUF.cif +++ b/a/AUF.cif @@ -7,41 +7,43 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AUF AUF 'triethylphosphanuidylgold(1+) ' NON-POLYMER 23 8 . +AUF AUF triethylphosphanuidylgold(1+) NON-POLYMER 22 7 . data_comp_AUF + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AUF C2 C CH3 0.000 -0.050 0.025 0.150 -AUF H13 H H 0.000 -0.165 -0.871 0.701 -AUF H14 H H 0.000 0.072 -0.204 -0.876 -AUF H15 H H 0.000 0.799 0.551 0.500 -AUF C1 C CH2 0.000 -1.272 0.879 0.327 -AUF H11 H H 0.000 -1.154 1.804 -0.241 -AUF H12 H H 0.000 -1.398 1.116 1.385 -AUF P1 P P -1.000 -2.718 -0.012 -0.267 -AUF AU1 AU AU 1.000 -2.675 -2.442 0.086 -AUF C3 C CH2 0.000 -2.709 0.423 -1.990 -AUF H6 H H 0.000 -2.629 1.512 -1.946 -AUF H7 H H 0.000 -3.719 0.146 -2.297 -AUF C4 C CH3 0.000 -1.713 -0.115 -2.985 -AUF H10 H H 0.000 -0.735 0.155 -2.685 -AUF H9 H H 0.000 -1.792 -1.170 -3.026 -AUF H8 H H 0.000 -1.916 0.292 -3.941 -AUF C5 C CH2 0.000 -4.203 0.820 0.366 -AUF H1 H H 0.000 -4.215 1.849 0.001 -AUF H2 H H 0.000 -4.168 0.824 1.458 -AUF C6 C CH3 0.000 -5.451 0.104 -0.097 -AUF H5 H H 0.000 -5.484 0.101 -1.156 -AUF H4 H H 0.000 -5.438 -0.894 0.258 -AUF H3 H H 0.000 -6.305 0.602 0.281 +AUF AU1 AU1 AU AU 2.00 -21.123 -29.819 67.495 +AUF P1 P1 P P1 -2 -22.238 -31.559 66.579 +AUF C5 C5 C CH2 0 -21.355 -31.426 64.991 +AUF C6 C6 C CH3 0 -21.384 -32.663 64.124 +AUF C3 C3 C CH2 0 -23.994 -31.909 66.295 +AUF C4 C4 C CH3 0 -24.762 -30.751 65.721 +AUF C1 C1 C CH2 0 -21.570 -32.935 67.551 +AUF C2 C2 C CH3 0 -21.912 -32.870 69.013 +AUF H1 H1 H H 0 -21.755 -30.698 64.501 +AUF H2 H2 H H 0 -20.437 -31.212 65.191 +AUF H3 H3 H H 0 -20.906 -32.486 63.292 +AUF H4 H4 H H 0 -22.308 -32.902 63.921 +AUF H5 H5 H H 0 -20.953 -33.404 64.590 +AUF H6 H6 H H 0 -24.057 -32.657 65.691 +AUF H7 H7 H H 0 -24.383 -32.147 67.144 +AUF H8 H8 H H 0 -25.694 -31.009 65.587 +AUF H9 H9 H H 0 -24.373 -30.492 64.864 +AUF H10 H10 H H 0 -24.721 -29.994 66.336 +AUF H11 H11 H H 0 -20.611 -32.922 67.454 +AUF H12 H12 H H 0 -21.924 -33.752 67.182 +AUF H13 H13 H H 0 -21.521 -33.636 69.476 +AUF H14 H14 H H 0 -22.882 -32.887 69.124 +AUF H15 H15 H H 0 -21.558 -32.046 69.397 loop_ _chem_comp_tree.comp_id @@ -49,61 +51,89 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AUF C2 n/a C1 START -AUF H13 C2 . . -AUF H14 C2 . . -AUF H15 C2 . . -AUF C1 C2 P1 . -AUF H11 C1 . . -AUF H12 C1 . . -AUF P1 C1 C5 . -AUF AU1 P1 . . -AUF C3 P1 C4 . -AUF H6 C3 . . -AUF H7 C3 . . -AUF C4 C3 H8 . -AUF H10 C4 . . -AUF H9 C4 . . -AUF H8 C4 . . -AUF C5 P1 C6 . -AUF H1 C5 . . -AUF H2 C5 . . -AUF C6 C5 H3 . -AUF H5 C6 . . -AUF H4 C6 . . -AUF H3 C6 . END +AUF C2 n/a C1 START +AUF H13 C2 . . +AUF H14 C2 . . +AUF H15 C2 . . +AUF C1 C2 P1 . +AUF H11 C1 . . +AUF H12 C1 . . +AUF P1 C1 C5 . +AUF AU1 P1 . . +AUF C3 P1 C4 . +AUF H6 C3 . . +AUF H7 C3 . . +AUF C4 C3 H8 . +AUF H10 C4 . . +AUF H9 C4 . . +AUF H8 C4 . . +AUF C5 P1 C6 . +AUF H1 C5 . . +AUF H2 C5 . . +AUF C6 C5 H3 . +AUF H5 C6 . . +AUF H4 C6 . . +AUF H3 C6 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AUF P1 P(CCHH)3 +AUF C5 C(CH3)(PCC)(H)2 +AUF C6 C(CHHP)(H)3 +AUF C3 C(CH3)(PCC)(H)2 +AUF C4 C(CHHP)(H)3 +AUF C1 C(CH3)(PCC)(H)2 +AUF C2 C(CHHP)(H)3 +AUF H1 H(CCHP) +AUF H2 H(CCHP) +AUF H3 H(CCHH) +AUF H4 H(CCHH) +AUF H5 H(CCHH) +AUF H6 H(CCHP) +AUF H7 H(CCHP) +AUF H8 H(CCHH) +AUF H9 H(CCHH) +AUF H10 H(CCHH) +AUF H11 H(CCHP) +AUF H12 H(CCHP) +AUF H13 H(CCHH) +AUF H14 H(CCHH) +AUF H15 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AUF C6 C5 single 1.513 0.020 1.513 0.020 -AUF C5 P1 single 1.812 0.020 1.812 0.020 -AUF C4 C3 single 1.513 0.020 1.513 0.020 -AUF C3 P1 single 1.812 0.020 1.812 0.020 -AUF AU1 P1 single 2.231 0.020 2.231 0.020 -AUF P1 C1 single 1.812 0.020 1.812 0.020 -AUF C1 C2 single 1.513 0.020 1.513 0.020 -AUF H1 C5 single 1.089 0.010 0.989 0.005 -AUF H2 C5 single 1.089 0.010 0.989 0.005 -AUF H3 C6 single 1.089 0.010 0.989 0.005 -AUF H4 C6 single 1.089 0.010 0.989 0.005 -AUF H5 C6 single 1.089 0.010 0.989 0.005 -AUF H6 C3 single 1.089 0.010 0.989 0.005 -AUF H7 C3 single 1.089 0.010 0.989 0.005 -AUF H8 C4 single 1.089 0.010 0.989 0.005 -AUF H9 C4 single 1.089 0.010 0.989 0.005 -AUF H10 C4 single 1.089 0.010 0.989 0.005 -AUF H11 C1 single 1.089 0.010 0.989 0.005 -AUF H12 C1 single 1.089 0.010 0.989 0.005 -AUF H13 C2 single 1.089 0.010 0.989 0.005 -AUF H14 C2 single 1.089 0.010 0.989 0.005 -AUF H15 C2 single 1.089 0.010 0.989 0.005 +AUF P1 AU1 SING n 2.26 0.05 2.26 0.05 +AUF C5 C6 SINGLE n 1.503 0.0200 1.503 0.0200 +AUF P1 C5 SINGLE n 1.809 0.0200 1.809 0.0200 +AUF C3 C4 SINGLE n 1.503 0.0200 1.503 0.0200 +AUF P1 C3 SINGLE n 1.809 0.0200 1.809 0.0200 +AUF P1 C1 SINGLE n 1.809 0.0200 1.809 0.0200 +AUF C1 C2 SINGLE n 1.503 0.0200 1.503 0.0200 +AUF C5 H1 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C5 H2 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C6 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C6 H4 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C6 H5 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C3 H6 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C3 H7 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C4 H8 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C4 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C4 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C1 H11 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C1 H12 SINGLE n 1.092 0.0100 0.964 0.0200 +AUF C2 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C2 H14 SINGLE n 1.092 0.0100 0.976 0.0140 +AUF C2 H15 SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -112,48 +142,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AUF H13 C2 H14 109.470 3.000 -AUF H13 C2 H15 109.470 3.000 -AUF H14 C2 H15 109.470 3.000 -AUF H13 C2 C1 109.470 3.000 -AUF H14 C2 C1 109.470 3.000 -AUF H15 C2 C1 109.470 3.000 -AUF C2 C1 H11 109.470 3.000 -AUF C2 C1 H12 109.470 3.000 -AUF C2 C1 P1 109.500 3.000 -AUF H11 C1 H12 107.900 3.000 -AUF H11 C1 P1 109.500 3.000 -AUF H12 C1 P1 109.500 3.000 -AUF C1 P1 AU1 109.500 3.000 -AUF C1 P1 C3 109.500 3.000 -AUF C1 P1 C5 109.500 3.000 -AUF AU1 P1 C3 109.500 3.000 -AUF AU1 P1 C5 109.500 3.000 -AUF C3 P1 C5 109.500 3.000 -AUF P1 C3 H6 109.500 3.000 -AUF P1 C3 H7 109.500 3.000 -AUF P1 C3 C4 109.500 3.000 -AUF H6 C3 H7 107.900 3.000 -AUF H6 C3 C4 109.470 3.000 -AUF H7 C3 C4 109.470 3.000 -AUF C3 C4 H10 109.470 3.000 -AUF C3 C4 H9 109.470 3.000 -AUF C3 C4 H8 109.470 3.000 -AUF H10 C4 H9 109.470 3.000 -AUF H10 C4 H8 109.470 3.000 -AUF H9 C4 H8 109.470 3.000 -AUF P1 C5 H1 109.500 3.000 -AUF P1 C5 H2 109.500 3.000 -AUF P1 C5 C6 109.500 3.000 -AUF H1 C5 H2 107.900 3.000 -AUF H1 C5 C6 109.470 3.000 -AUF H2 C5 C6 109.470 3.000 -AUF C5 C6 H5 109.470 3.000 -AUF C5 C6 H4 109.470 3.000 -AUF C5 C6 H3 109.470 3.000 -AUF H5 C6 H4 109.470 3.000 -AUF H5 C6 H3 109.470 3.000 -AUF H4 C6 H3 109.470 3.000 +AUF C5 P1 C3 105.050 3.00 +AUF C5 P1 C1 105.050 3.00 +AUF C3 P1 C1 105.050 3.00 +AUF C6 C5 P1 113.902 1.50 +AUF C6 C5 H1 108.937 3.00 +AUF C6 C5 H2 108.937 3.00 +AUF P1 C5 H1 107.604 3.00 +AUF P1 C5 H2 107.604 3.00 +AUF H1 C5 H2 109.680 3.00 +AUF C5 C6 H3 109.701 2.03 +AUF C5 C6 H4 109.701 2.03 +AUF C5 C6 H5 109.701 2.03 +AUF H3 C6 H4 109.374 1.50 +AUF H3 C6 H5 109.374 1.50 +AUF H4 C6 H5 109.374 1.50 +AUF C4 C3 P1 113.902 1.50 +AUF C4 C3 H6 108.937 3.00 +AUF C4 C3 H7 108.937 3.00 +AUF P1 C3 H6 107.604 3.00 +AUF P1 C3 H7 107.604 3.00 +AUF H6 C3 H7 109.680 3.00 +AUF C3 C4 H8 109.701 2.03 +AUF C3 C4 H9 109.701 2.03 +AUF C3 C4 H10 109.701 2.03 +AUF H8 C4 H9 109.374 1.50 +AUF H8 C4 H10 109.374 1.50 +AUF H9 C4 H10 109.374 1.50 +AUF P1 C1 C2 113.902 1.50 +AUF P1 C1 H11 107.604 3.00 +AUF P1 C1 H12 107.604 3.00 +AUF C2 C1 H11 108.937 3.00 +AUF C2 C1 H12 108.937 3.00 +AUF H11 C1 H12 109.680 3.00 +AUF C1 C2 H13 109.701 2.03 +AUF C1 C2 H14 109.701 2.03 +AUF C1 C2 H15 109.701 2.03 +AUF H13 C2 H14 109.374 1.50 +AUF H13 C2 H15 109.374 1.50 +AUF H14 C2 H15 109.374 1.50 loop_ _chem_comp_tor.comp_id @@ -165,9 +192,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AUF var_1 H15 C2 C1 P1 180.000 20.000 3 -AUF var_2 C2 C1 P1 C5 160.132 20.000 3 -AUF var_3 C1 P1 C3 C4 79.492 20.000 3 -AUF var_4 P1 C3 C4 H8 180.000 20.000 3 -AUF var_5 C1 P1 C5 C6 -179.972 20.000 3 -AUF var_6 P1 C5 C6 H3 180.000 20.000 3 +AUF sp3_sp3_10 C6 C5 P1 C3 180.000 10.0 3 +AUF sp3_sp3_25 C4 C3 P1 C5 180.000 10.0 3 +AUF sp3_sp3_31 C2 C1 P1 C5 180.000 10.0 3 +AUF sp3_sp3_1 P1 C5 C6 H3 180.000 10.0 3 +AUF sp3_sp3_16 P1 C3 C4 H8 180.000 10.0 3 +AUF sp3_sp3_37 P1 C1 C2 H13 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AUF acedrg 289 "dictionary generator" +AUF acedrg_database 12 "data source" +AUF rdkit 2019.09.1 "Chemoinformatics tool" +AUF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AUF servalcat 0.4.62 'optimization tool' diff --git a/a/AV2.cif b/a/AV2.cif index 78f9daf32a..278817343e 100644 --- a/a/AV2.cif +++ b/a/AV2.cif @@ -7,60 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AV2 AV2 '. ' NON-POLYMER 42 30 . +AV2 AV2 "ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE" NON-POLYMER 40 29 . data_comp_AV2 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AV2 O1B O OP -0.660 -10.871 -1.313 2.242 -AV2 PB P P 0.000 -10.557 -2.561 1.453 -AV2 O3B O OP -0.660 -10.097 -3.730 2.292 -AV2 O2B O OP -0.660 -11.596 -2.915 0.417 -AV2 O3A O O2 0.000 -9.264 -2.157 0.579 -AV2 PA P P 0.000 -7.798 -2.087 1.245 -AV2 O1A O OP -0.500 -7.241 -3.489 1.298 -AV2 O2A O OP -0.500 -7.889 -1.268 2.510 -AV2 "O5'" O O2 0.000 -6.941 -1.250 0.168 -AV2 "C5'" C CH2 0.000 -5.629 -0.803 0.505 -AV2 "H5'1" H H 0.000 -5.084 -1.630 0.966 -AV2 "H5'2" H H 0.000 -5.711 0.020 1.218 -AV2 "C4'" C CH1 0.000 -4.882 -0.329 -0.737 -AV2 "H4'" H H 0.000 -4.988 -1.087 -1.526 -AV2 "C3'" C CH1 0.000 -3.400 -0.120 -0.451 -AV2 "H3'" H H 0.000 -3.238 -0.099 0.636 -AV2 "O3'" O O2 0.000 -2.619 -1.171 -1.027 -AV2 "O4'" O O2 0.000 -5.391 0.918 -1.222 -AV2 "C1'" C CH1 0.000 -4.325 1.708 -1.761 -AV2 "H1'" H H 0.000 -4.227 1.509 -2.837 -AV2 "C2'" C CH1 0.000 -3.064 1.253 -1.041 -AV2 "H2'" H H 0.000 -2.862 1.949 -0.215 -AV2 "O2'" O O2 0.000 -1.928 1.237 -1.913 -AV2 V V V 0.000 -1.043 -0.544 -2.076 -AV2 O2V O OH1 0.000 -0.979 -1.296 -4.041 -AV2 HO2V H H 0.000 -1.775 -1.279 -4.590 -AV2 O1V O OH1 0.000 0.604 -0.668 -1.117 -AV2 HO1V H H 0.000 1.111 -1.491 -1.132 -AV2 N9 N NR5 0.000 -4.577 3.157 -1.542 -AV2 C8 C CR15 0.000 -5.367 3.661 -0.572 -AV2 H8 H H 0.000 -5.906 3.064 0.152 -AV2 N7 N NRD5 0.000 -5.396 5.015 -0.624 -AV2 C5 C CR56 0.000 -4.607 5.401 -1.639 -AV2 C6 C CR6 0.000 -4.205 6.697 -2.235 -AV2 N6 N NH2 0.000 -4.667 7.864 -1.721 -AV2 HN61 H H 0.000 -4.382 8.743 -2.131 -AV2 HN62 H H 0.000 -5.295 7.852 -0.929 -AV2 N1 N NRD6 0.000 -3.360 6.667 -3.294 -AV2 C2 C CR16 0.000 -2.893 5.507 -3.806 -AV2 H2 H H 0.000 -2.218 5.550 -4.653 -AV2 N3 N NRD6 0.000 -3.228 4.296 -3.311 -AV2 C4 C CR56 0.000 -4.063 4.174 -2.245 +AV2 V V V V 5.00 71.516 40.823 2.819 +AV2 PB PB P P 0 69.842 41.118 12.451 +AV2 O1B O1B O O 0 71.051 40.578 13.190 +AV2 O2B O2B O OP -1 68.577 40.338 12.752 +AV2 O3B O3B O OP -1 69.664 42.612 12.635 +AV2 PA PA P P 0 69.210 40.441 9.651 +AV2 O1A O1A O O 0 68.659 39.099 9.967 +AV2 O2A O2A O OP -1 68.242 41.532 9.365 +AV2 O3A O3A O O2 0 70.142 40.893 10.875 +AV2 "O5'" O5' O O2 0 70.260 40.294 8.450 +AV2 "C5'" C5' C CH2 0 70.978 41.487 8.021 +AV2 "C4'" C4' C CH1 0 71.752 41.198 6.758 +AV2 "O4'" O4' O O2 0 72.567 40.019 6.967 +AV2 "C3'" C3' C CH1 0 70.932 40.924 5.467 +AV2 "O3'" O3' O OC -1 71.290 41.805 4.429 +AV2 "C2'" C2' C CH1 0 71.210 39.467 5.150 +AV2 "O2'" O2' O OC -1 71.312 39.195 3.759 +AV2 "C1'" C1' C CH1 0 72.540 39.182 5.836 +AV2 N9 N9 N NR5 0 72.720 37.797 6.273 +AV2 C8 C8 C CR15 0 72.077 37.155 7.303 +AV2 N7 N7 N NRD5 0 72.447 35.907 7.462 +AV2 C5 C5 C CR56 0 73.399 35.712 6.471 +AV2 C6 C6 C CR6 0 74.170 34.589 6.118 +AV2 N6 N6 N NH2 0 74.099 33.415 6.745 +AV2 N1 N1 N NRD6 0 75.030 34.726 5.079 +AV2 C2 C2 C CR16 0 75.097 35.907 4.454 +AV2 N3 N3 N NRD6 0 74.423 37.026 4.699 +AV2 C4 C4 C CR56 0 73.578 36.867 5.732 +AV2 O1V O1V O O -2 73.217 40.299 2.280 +AV2 O2V O2V O O -1 70.036 40.402 1.770 +AV2 "H5'1" H5'1 H H 0 71.606 41.773 8.733 +AV2 "H5'2" H5'2 H H 0 70.338 42.226 7.856 +AV2 "H4'" H4' H H 0 72.349 41.968 6.590 +AV2 "H3'" H3' H H 0 69.971 41.080 5.574 +AV2 "H2'" H2' H H 0 70.505 38.887 5.505 +AV2 "H1'" H1' H H 0 73.278 39.430 5.231 +AV2 H8 H8 H H 0 71.429 37.575 7.843 +AV2 HN61 HN61 H H 0 74.604 32.741 6.486 +AV2 HN62 HN62 H H 0 73.545 33.311 7.422 +AV2 H2 H2 H H 0 75.712 35.952 3.736 +AV2 HV HV H H 0 69.312 40.601 2.200 loop_ _chem_comp_tree.comp_id @@ -68,107 +69,152 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AV2 O1B n/a PB START -AV2 PB O1B O3A . -AV2 O3B PB . . -AV2 O2B PB . . -AV2 O3A PB PA . -AV2 PA O3A "O5'" . -AV2 O1A PA . . -AV2 O2A PA . . -AV2 "O5'" PA "C5'" . -AV2 "C5'" "O5'" "C4'" . -AV2 "H5'1" "C5'" . . -AV2 "H5'2" "C5'" . . -AV2 "C4'" "C5'" "O4'" . -AV2 "H4'" "C4'" . . -AV2 "C3'" "C4'" "O3'" . -AV2 "H3'" "C3'" . . -AV2 "O3'" "C3'" . . -AV2 "O4'" "C4'" "C1'" . -AV2 "C1'" "O4'" N9 . -AV2 "H1'" "C1'" . . -AV2 "C2'" "C1'" "O2'" . -AV2 "H2'" "C2'" . . -AV2 "O2'" "C2'" V . -AV2 V "O2'" O1V . -AV2 O2V V HO2V . -AV2 HO2V O2V . . -AV2 O1V V HO1V . -AV2 HO1V O1V . . -AV2 N9 "C1'" C8 . -AV2 C8 N9 N7 . -AV2 H8 C8 . . -AV2 N7 C8 C5 . -AV2 C5 N7 C6 . -AV2 C6 C5 N1 . -AV2 N6 C6 HN62 . -AV2 HN61 N6 . . -AV2 HN62 N6 . . -AV2 N1 C6 C2 . -AV2 C2 N1 N3 . -AV2 H2 C2 . . -AV2 N3 C2 C4 . -AV2 C4 N3 . END -AV2 V "O3'" . ADD -AV2 "C2'" "C3'" . ADD -AV2 N9 C4 . ADD -AV2 C4 C5 . ADD +AV2 O1B n/a PB START +AV2 PB O1B O3A . +AV2 O3B PB . . +AV2 O2B PB . . +AV2 O3A PB PA . +AV2 PA O3A "O5'" . +AV2 O1A PA . . +AV2 O2A PA . . +AV2 "O5'" PA "C5'" . +AV2 "C5'" "O5'" "C4'" . +AV2 "H5'1" "C5'" . . +AV2 "H5'2" "C5'" . . +AV2 "C4'" "C5'" "O4'" . +AV2 "H4'" "C4'" . . +AV2 "C3'" "C4'" "O3'" . +AV2 "H3'" "C3'" . . +AV2 "O3'" "C3'" . . +AV2 "O4'" "C4'" "C1'" . +AV2 "C1'" "O4'" N9 . +AV2 "H1'" "C1'" . . +AV2 "C2'" "C1'" "O2'" . +AV2 "H2'" "C2'" . . +AV2 "O2'" "C2'" V . +AV2 V "O2'" O1V . +AV2 O2V V HO2V . +AV2 HO2V O2V . . +AV2 O1V V HO1V . +AV2 HO1V O1V . . +AV2 N9 "C1'" C8 . +AV2 C8 N9 N7 . +AV2 H8 C8 . . +AV2 N7 C8 C5 . +AV2 C5 N7 C6 . +AV2 C6 C5 N1 . +AV2 N6 C6 HN62 . +AV2 HN61 N6 . . +AV2 HN62 N6 . . +AV2 N1 C6 C2 . +AV2 C2 N1 N3 . +AV2 H2 C2 . . +AV2 N3 C2 C4 . +AV2 C4 N3 . END +AV2 V "O3'" . ADD +AV2 "C2'" "C3'" . ADD +AV2 N9 C4 . ADD +AV2 C4 C5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AV2 PB P(OP)(O)3 +AV2 O1B O(PO3) +AV2 O2B O(PO3) +AV2 O3B O(PO3) +AV2 PA P(OC)(OP)(O)2 +AV2 O1A O(PO3) +AV2 O2A O(PO3) +AV2 O3A O(PO3)2 +AV2 "O5'" O(CC[5]HH)(PO3) +AV2 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +AV2 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +AV2 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +AV2 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +AV2 "O3'" O(C[5]C[5]2H) +AV2 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +AV2 "O2'" O(C[5]C[5]2H) +AV2 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|N<2>,3|H<1>} +AV2 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +AV2 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AV2 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AV2 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AV2 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AV2 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AV2 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AV2 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AV2 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AV2 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AV2 O1V O +AV2 O2V O(H) +AV2 "H5'1" H(CC[5]HO) +AV2 "H5'2" H(CC[5]HO) +AV2 "H4'" H(C[5]C[5]O[5]C) +AV2 "H3'" H(C[5]C[5]2O) +AV2 "H2'" H(C[5]C[5]2O) +AV2 "H1'" H(C[5]N[5a]C[5]O[5]) +AV2 H8 H(C[5a]N[5a]2) +AV2 HN61 H(NC[6a]H) +AV2 HN62 H(NC[6a]H) +AV2 H2 H(C[6a]N[6a]2) +AV2 HV H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AV2 O1V V metal 1.910 0.020 1.910 0.020 -AV2 V "O3'" single 1.994 0.020 1.994 0.020 -AV2 O2V V single 2.105 0.020 2.105 0.020 -AV2 V "O2'" single 1.995 0.020 1.995 0.020 -AV2 "O3'" "C3'" single 1.431 0.020 1.431 0.020 -AV2 HO2V O2V single 0.970 0.012 0.839 0.014 -AV2 "O2'" "C2'" single 1.432 0.020 1.432 0.020 -AV2 "H2'" "C2'" single 1.089 0.010 0.989 0.005 -AV2 "C2'" "C3'" single 1.532 0.020 1.532 0.020 -AV2 "C2'" "C1'" single 1.522 0.020 1.522 0.020 -AV2 "H3'" "C3'" single 1.089 0.010 0.989 0.005 -AV2 "C3'" "C4'" single 1.524 0.020 1.524 0.020 -AV2 "H4'" "C4'" single 1.089 0.010 0.989 0.005 -AV2 "C4'" "C5'" single 1.525 0.020 1.525 0.020 -AV2 "O4'" "C4'" single 1.432 0.020 1.432 0.020 -AV2 "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -AV2 "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -AV2 "C5'" "O5'" single 1.426 0.020 1.426 0.020 -AV2 "O5'" PA single 1.611 0.020 1.611 0.020 -AV2 O1A PA deloc 1.510 0.020 1.510 0.020 -AV2 O2A PA deloc 1.510 0.020 1.510 0.020 -AV2 PA O3A single 1.612 0.020 1.612 0.020 -AV2 O3A PB single 1.612 0.020 1.612 0.020 -AV2 O3B PB deloc 1.511 0.020 1.511 0.020 -AV2 O2B PB deloc 1.509 0.020 1.509 0.020 -AV2 PB O1B deloc 1.510 0.020 1.510 0.020 -AV2 "H1'" "C1'" single 1.089 0.010 0.989 0.005 -AV2 "C1'" "O4'" single 1.432 0.020 1.432 0.020 -AV2 N9 "C1'" single 1.487 0.020 1.487 0.020 -AV2 N9 C4 deloc 1.339 0.020 1.339 0.020 -AV2 C8 N9 deloc 1.349 0.020 1.349 0.020 -AV2 C4 C5 single 1.473 0.020 1.473 0.020 -AV2 C4 N3 aromatic 1.360 0.020 1.360 0.020 -AV2 C5 N7 double 1.342 0.020 1.342 0.020 -AV2 C6 C5 single 1.482 0.020 1.482 0.020 -AV2 N7 C8 aromatic 1.355 0.020 1.355 0.020 -AV2 H8 C8 single 1.082 0.013 0.975 0.010 -AV2 N3 C2 deloc 1.350 0.020 1.350 0.020 -AV2 H2 C2 single 1.082 0.013 0.975 0.010 -AV2 C2 N1 deloc 1.351 0.020 1.351 0.020 -AV2 N1 C6 double 1.355 0.020 1.355 0.020 -AV2 N6 C6 single 1.356 0.020 1.356 0.020 -AV2 HN62 N6 single 1.016 0.010 0.899 0.007 -AV2 HN61 N6 single 1.016 0.010 0.899 0.007 -AV2 HO1V O1V single 0.970 0.012 0.839 0.014 +AV2 "O3'" V SING n 1.86 0.19 1.86 0.19 +AV2 "O2'" V SING n 1.86 0.19 1.86 0.19 +AV2 V O1V DOUB n 1.86 0.19 1.86 0.19 +AV2 V O2V SING n 1.86 0.19 1.86 0.19 +AV2 PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 +AV2 PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 +AV2 PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 +AV2 PB O3A SINGLE n 1.620 0.0143 1.620 0.0143 +AV2 PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +AV2 PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +AV2 PA O3A SINGLE n 1.601 0.0120 1.601 0.0120 +AV2 PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +AV2 "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +AV2 "C5'" "C4'" SINGLE n 1.504 0.0100 1.504 0.0100 +AV2 "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 +AV2 "C4'" "C3'" SINGLE n 1.532 0.0200 1.532 0.0200 +AV2 "O4'" "C1'" SINGLE n 1.408 0.0100 1.408 0.0100 +AV2 "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +AV2 "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 +AV2 "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +AV2 "C2'" "C1'" SINGLE n 1.524 0.0134 1.524 0.0134 +AV2 "C1'" N9 SINGLE n 1.461 0.0109 1.461 0.0109 +AV2 N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +AV2 N9 C4 SINGLE y 1.375 0.0100 1.375 0.0100 +AV2 C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AV2 N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AV2 C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AV2 C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AV2 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AV2 C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AV2 N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AV2 C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AV2 N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +AV2 "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +AV2 "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +AV2 "C4'" "H4'" SINGLE n 1.092 0.0100 0.988 0.0185 +AV2 "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +AV2 "C2'" "H2'" SINGLE n 1.092 0.0100 0.980 0.0173 +AV2 "C1'" "H1'" SINGLE n 1.092 0.0100 0.985 0.0107 +AV2 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AV2 N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +AV2 N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 +AV2 C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +AV2 O2V HV SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -177,85 +223,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AV2 O1B PB O3B 114.382 3.000 -AV2 O1B PB O2B 114.172 3.000 -AV2 O1B PB O3A 104.065 3.000 -AV2 O3B PB O2B 114.163 3.000 -AV2 O3B PB O3A 104.525 3.000 -AV2 O2B PB O3A 103.814 3.000 -AV2 PB O3A PA 121.091 3.000 -AV2 O3A PA O1A 108.047 3.000 -AV2 O3A PA O2A 108.359 3.000 -AV2 O3A PA "O5'" 103.309 3.000 -AV2 O1A PA O2A 119.780 3.000 -AV2 O1A PA "O5'" 108.044 3.000 -AV2 O2A PA "O5'" 108.083 3.000 -AV2 PA "O5'" "C5'" 119.617 3.000 -AV2 "O5'" "C5'" "H5'1" 109.421 3.000 -AV2 "O5'" "C5'" "H5'2" 109.583 3.000 -AV2 "O5'" "C5'" "C4'" 110.828 3.000 -AV2 "H5'1" "C5'" "H5'2" 107.915 3.000 -AV2 "H5'1" "C5'" "C4'" 109.453 3.000 -AV2 "H5'2" "C5'" "C4'" 109.588 3.000 -AV2 "C5'" "C4'" "H4'" 108.407 3.000 -AV2 "C5'" "C4'" "C3'" 111.482 3.000 -AV2 "C5'" "C4'" "O4'" 111.872 3.000 -AV2 "H4'" "C4'" "C3'" 108.621 3.000 -AV2 "H4'" "C4'" "O4'" 109.547 3.000 -AV2 "C3'" "C4'" "O4'" 106.854 3.000 -AV2 "C4'" "C3'" "H3'" 109.253 3.000 -AV2 "C4'" "C3'" "O3'" 110.772 3.000 -AV2 "C4'" "C3'" "C2'" 105.308 3.000 -AV2 "H3'" "C3'" "O3'" 110.030 3.000 -AV2 "H3'" "C3'" "C2'" 108.768 3.000 -AV2 "O3'" "C3'" "C2'" 112.564 3.000 -AV2 "C3'" "O3'" V 114.346 3.000 -AV2 "C4'" "O4'" "C1'" 110.082 3.000 -AV2 "O4'" "C1'" "H1'" 109.955 3.000 -AV2 "O4'" "C1'" "C2'" 105.891 3.000 -AV2 "O4'" "C1'" N9 110.853 3.000 -AV2 "H1'" "C1'" "C2'" 108.812 3.000 -AV2 "H1'" "C1'" N9 110.005 3.000 -AV2 "C2'" "C1'" N9 111.231 3.000 -AV2 "C1'" "C2'" "H2'" 108.412 3.000 -AV2 "C1'" "C2'" "O2'" 111.874 3.000 -AV2 "C1'" "C2'" "C3'" 105.575 3.000 -AV2 "H2'" "C2'" "O2'" 109.195 3.000 -AV2 "H2'" "C2'" "C3'" 108.097 3.000 -AV2 "O2'" "C2'" "C3'" 113.485 3.000 -AV2 "C2'" "O2'" V 114.299 3.000 -AV2 "O2'" V O2V 114.117 3.000 -AV2 "O2'" V O1V 113.540 3.000 -AV2 "O2'" V "O3'" 83.521 3.000 -AV2 O2V V O1V 114.792 3.000 -AV2 O2V V "O3'" 113.749 3.000 -AV2 O1V V "O3'" 113.387 3.000 -AV2 V O2V HO2V 119.909 3.000 -AV2 V O1V HO1V 120.000 3.000 -AV2 "C1'" N9 C8 124.704 3.000 -AV2 "C1'" N9 C4 126.712 3.000 -AV2 C8 N9 C4 108.581 3.000 -AV2 N9 C8 H8 124.666 3.000 -AV2 N9 C8 N7 110.994 3.000 -AV2 H8 C8 N7 124.340 3.000 -AV2 C8 N7 C5 107.682 3.000 -AV2 N7 C5 C6 135.644 3.000 -AV2 N7 C5 C4 106.780 3.000 -AV2 C6 C5 C4 117.576 3.000 -AV2 C5 C6 N6 120.506 3.000 -AV2 C5 C6 N1 117.648 3.000 -AV2 N6 C6 N1 121.844 3.000 -AV2 C6 N6 HN61 120.216 3.000 -AV2 C6 N6 HN62 119.890 3.000 -AV2 HN61 N6 HN62 119.893 3.000 -AV2 C6 N1 C2 122.047 3.000 -AV2 N1 C2 H2 118.496 3.000 -AV2 N1 C2 N3 123.038 3.000 -AV2 H2 C2 N3 118.466 3.000 -AV2 C2 N3 C4 121.346 3.000 -AV2 N3 C4 N9 135.693 3.000 -AV2 N3 C4 C5 118.343 3.000 -AV2 N9 C4 C5 105.962 3.000 +AV2 V "O3'" "C3'" 109.47 5.0 +AV2 V "O2'" "C2'" 109.47 5.0 +AV2 V O2V HV 109.47 5.0 +AV2 O1B PB O2B 112.609 3.00 +AV2 O1B PB O3B 112.609 3.00 +AV2 O1B PB O3A 106.004 3.00 +AV2 O2B PB O3B 112.609 3.00 +AV2 O2B PB O3A 106.004 3.00 +AV2 O3B PB O3A 106.004 3.00 +AV2 O1A PA O2A 118.805 3.00 +AV2 O1A PA O3A 109.053 3.00 +AV2 O1A PA "O5'" 109.340 2.31 +AV2 O2A PA O3A 109.053 3.00 +AV2 O2A PA "O5'" 109.340 2.31 +AV2 O3A PA "O5'" 100.137 3.00 +AV2 PB O3A PA 132.613 3.00 +AV2 PA "O5'" "C5'" 116.362 1.50 +AV2 "O5'" "C5'" "C4'" 109.454 1.61 +AV2 "O5'" "C5'" "H5'1" 109.882 1.50 +AV2 "O5'" "C5'" "H5'2" 109.882 1.50 +AV2 "C4'" "C5'" "H5'1" 109.589 1.50 +AV2 "C4'" "C5'" "H5'2" 109.589 1.50 +AV2 "H5'1" "C5'" "H5'2" 108.471 1.50 +AV2 "C5'" "C4'" "O4'" 109.154 1.50 +AV2 "C5'" "C4'" "C3'" 114.720 3.00 +AV2 "C5'" "C4'" "H4'" 108.351 1.59 +AV2 "O4'" "C4'" "C3'" 103.894 3.00 +AV2 "O4'" "C4'" "H4'" 109.120 1.50 +AV2 "C3'" "C4'" "H4'" 108.724 1.50 +AV2 "C4'" "O4'" "C1'" 109.502 2.85 +AV2 "C4'" "C3'" "O3'" 111.404 2.24 +AV2 "C4'" "C3'" "C2'" 103.037 1.50 +AV2 "C4'" "C3'" "H3'" 112.803 3.00 +AV2 "O3'" "C3'" "C2'" 114.793 3.00 +AV2 "O3'" "C3'" "H3'" 104.869 3.00 +AV2 "C2'" "C3'" "H3'" 112.221 3.00 +AV2 "C3'" "C2'" "O2'" 114.793 3.00 +AV2 "C3'" "C2'" "C1'" 103.028 3.00 +AV2 "C3'" "C2'" "H2'" 112.221 3.00 +AV2 "O2'" "C2'" "C1'" 110.739 3.00 +AV2 "O2'" "C2'" "H2'" 108.146 3.00 +AV2 "C1'" "C2'" "H2'" 111.026 1.50 +AV2 "O4'" "C1'" "C2'" 106.024 1.54 +AV2 "O4'" "C1'" N9 108.577 1.50 +AV2 "O4'" "C1'" "H1'" 109.833 2.53 +AV2 "C2'" "C1'" N9 114.528 1.84 +AV2 "C2'" "C1'" "H1'" 109.650 2.07 +AV2 N9 "C1'" "H1'" 109.411 1.50 +AV2 "C1'" N9 C8 127.072 3.00 +AV2 "C1'" N9 C4 126.969 2.94 +AV2 C8 N9 C4 105.958 1.50 +AV2 N9 C8 N7 113.692 1.50 +AV2 N9 C8 H8 122.949 1.50 +AV2 N7 C8 H8 123.359 1.50 +AV2 C8 N7 C5 103.906 1.50 +AV2 N7 C5 C6 131.998 1.50 +AV2 N7 C5 C4 110.646 1.50 +AV2 C6 C5 C4 117.356 1.50 +AV2 C5 C6 N6 123.773 1.50 +AV2 C5 C6 N1 117.375 1.50 +AV2 N6 C6 N1 118.852 1.50 +AV2 C6 N6 HN61 119.818 3.00 +AV2 C6 N6 HN62 119.818 3.00 +AV2 HN61 N6 HN62 120.363 3.00 +AV2 C6 N1 C2 118.603 1.50 +AV2 N1 C2 N3 129.210 1.50 +AV2 N1 C2 H2 115.363 1.50 +AV2 N3 C2 H2 115.427 1.50 +AV2 C2 N3 C4 111.101 1.50 +AV2 N9 C4 C5 105.797 1.50 +AV2 N9 C4 N3 127.848 1.50 +AV2 C5 C4 N3 126.355 1.50 +AV2 O2V V "O3'" 120.001 5.0 +AV2 O2V V "O2'" 90.0 5.0 +AV2 O2V V O1V 119.999 5.0 +AV2 "O3'" V "O2'" 90.0 5.0 +AV2 "O3'" V O1V 120.001 5.0 +AV2 "O2'" V O1V 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -267,34 +312,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AV2 var_1 O1B PB O3A PA 76.907 20.000 3 -AV2 var_2 PB O3A PA "O5'" -163.857 20.000 3 -AV2 var_3 O3A PA "O5'" "C5'" 170.374 20.000 3 -AV2 var_4 PA "O5'" "C5'" "C4'" 166.766 20.000 3 -AV2 var_5 "O5'" "C5'" "C4'" "O4'" 72.102 20.000 3 -AV2 var_6 "C5'" "C4'" "C3'" "O3'" 105.818 20.000 3 -AV2 var_7 "C4'" "C3'" "O3'" V 131.710 20.000 3 -AV2 var_8 "C5'" "C4'" "O4'" "C1'" 145.088 20.000 3 -AV2 var_9 "C4'" "O4'" "C1'" N9 -147.107 20.000 3 -AV2 var_10 "O4'" "C1'" "C2'" "O2'" 142.849 20.000 3 -AV2 var_11 "C1'" "C2'" "C3'" "C4'" -5.605 20.000 3 -AV2 var_12 "C1'" "C2'" "O2'" V -121.541 20.000 3 -AV2 var_13 "C2'" "O2'" V O1V -104.887 20.000 3 -AV2 var_14 "O2'" V "O3'" "C3'" -12.361 20.000 3 -AV2 var_15 "O2'" V O2V HO2V -47.145 20.000 3 -AV2 var_16 "O2'" V O1V HO1V 180.000 20.000 3 -AV2 var_17 "O4'" "C1'" N9 C8 23.746 20.000 3 -AV2 CONST_1 "C1'" N9 C4 N3 0.859 0.000 0 -AV2 CONST_2 "C1'" N9 C8 N7 179.826 0.000 0 -AV2 CONST_3 N9 C8 N7 C5 -0.336 0.000 0 -AV2 CONST_4 C8 N7 C5 C6 179.755 0.000 0 -AV2 CONST_5 N7 C5 C6 N1 -179.888 0.000 0 -AV2 CONST_6 C5 C6 N6 HN62 -0.385 0.000 0 -AV2 CONST_7 C5 C6 N1 C2 0.225 0.000 0 -AV2 CONST_8 C6 N1 C2 N3 0.099 0.000 0 -AV2 CONST_9 N1 C2 N3 C4 -0.408 0.000 0 -AV2 CONST_10 C2 N3 C4 N9 179.704 0.000 0 -AV2 CONST_11 N3 C4 C5 N7 179.708 0.000 0 +AV2 sp3_sp3_27 PA O3A PB O1B 60.000 10.0 3 +AV2 sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AV2 sp3_sp3_50 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AV2 sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AV2 sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AV2 sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AV2 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AV2 const_13 N7 C8 N9 C4 0.000 0.0 1 +AV2 const_16 H8 C8 N9 "C1'" 0.000 0.0 1 +AV2 const_25 C5 C4 N9 C8 0.000 0.0 1 +AV2 const_28 N3 C4 N9 "C1'" 0.000 0.0 1 +AV2 const_17 N9 C8 N7 C5 0.000 0.0 1 +AV2 const_19 C4 C5 N7 C8 0.000 0.0 1 +AV2 const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 +AV2 const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 +AV2 const_21 N9 C4 C5 N7 0.000 0.0 1 +AV2 const_24 N3 C4 C5 C6 0.000 0.0 1 +AV2 sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 +AV2 sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 +AV2 const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 +AV2 const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 +AV2 const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 +AV2 const_11 C5 C4 N3 C2 0.000 0.0 1 +AV2 sp3_sp3_30 PB O3A PA O1A 60.000 10.0 3 +AV2 sp3_sp3_33 "C5'" "O5'" PA O1A 60.000 10.0 3 +AV2 sp3_sp3_34 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AV2 sp3_sp3_37 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -304,32 +348,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AV2 chir_01 "C2'" "O2'" "C3'" "C1'" positiv -AV2 chir_02 "C3'" "O3'" "C2'" "C4'" negativ -AV2 chir_03 "C4'" "C3'" "C5'" "O4'" negativ -AV2 chir_04 "C1'" "C2'" "O4'" N9 negativ +AV2 chir_1 PA O3A "O5'" O2A both +AV2 chir_2 "C4'" "O4'" "C3'" "C5'" negative +AV2 chir_3 "C3'" "O3'" "C4'" "C2'" positive +AV2 chir_4 "C2'" "O2'" "C1'" "C3'" negative +AV2 chir_5 "C1'" "O4'" N9 "C2'" negative +AV2 chir_6 PB O3A O2B O3B both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AV2 plan-1 N9 0.020 AV2 plan-1 "C1'" 0.020 -AV2 plan-1 C4 0.020 -AV2 plan-1 C8 0.020 -AV2 plan-1 N7 0.020 -AV2 plan-1 C5 0.020 -AV2 plan-1 N3 0.020 -AV2 plan-1 C2 0.020 -AV2 plan-1 N1 0.020 -AV2 plan-1 C6 0.020 -AV2 plan-1 H8 0.020 -AV2 plan-1 H2 0.020 -AV2 plan-1 N6 0.020 -AV2 plan-1 HN61 0.020 -AV2 plan-1 HN62 0.020 -AV2 plan-2 N6 0.020 -AV2 plan-2 C6 0.020 -AV2 plan-2 HN62 0.020 -AV2 plan-2 HN61 0.020 +AV2 plan-1 C4 0.020 +AV2 plan-1 C5 0.020 +AV2 plan-1 C6 0.020 +AV2 plan-1 C8 0.020 +AV2 plan-1 H8 0.020 +AV2 plan-1 N3 0.020 +AV2 plan-1 N7 0.020 +AV2 plan-1 N9 0.020 +AV2 plan-2 C2 0.020 +AV2 plan-2 C4 0.020 +AV2 plan-2 C5 0.020 +AV2 plan-2 C6 0.020 +AV2 plan-2 H2 0.020 +AV2 plan-2 N1 0.020 +AV2 plan-2 N3 0.020 +AV2 plan-2 N6 0.020 +AV2 plan-2 N7 0.020 +AV2 plan-2 N9 0.020 +AV2 plan-3 C6 0.020 +AV2 plan-3 HN61 0.020 +AV2 plan-3 HN62 0.020 +AV2 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AV2 ring-1 C4' NO +AV2 ring-1 O4' NO +AV2 ring-1 C3' NO +AV2 ring-1 C2' NO +AV2 ring-1 C1' NO +AV2 ring-2 N9 YES +AV2 ring-2 C8 YES +AV2 ring-2 N7 YES +AV2 ring-2 C5 YES +AV2 ring-2 C4 YES +AV2 ring-3 C5 YES +AV2 ring-3 C6 YES +AV2 ring-3 N1 YES +AV2 ring-3 C2 YES +AV2 ring-3 N3 YES +AV2 ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AV2 acedrg 290 "dictionary generator" +AV2 acedrg_database 12 "data source" +AV2 rdkit 2019.09.1 "Chemoinformatics tool" +AV2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +AV2 servalcat 0.4.62 'optimization tool' diff --git a/b/B12.cif b/b/B12.cif index 475aa1a666..29b36ca46b 100644 --- a/b/B12.cif +++ b/b/B12.cif @@ -7,197 +7,199 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B12 B12 COBALAMIN NON-POLYMER 179 90 . +B12 B12 COBALAMIN NON-POLYMER 178 90 . data_comp_B12 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B12 CO CO CO 1.00 -14.275 85.107 50.608 -B12 N21 N NRD5 0 -13.349 86.261 51.773 -B12 N22 N NRD5 0 -14.810 84.044 52.167 -B12 N23 N NR15 -1 -14.773 83.718 49.237 -B12 N24 N NRD5 0 -13.793 86.350 49.240 -B12 C1 C CT 0 -12.145 86.723 51.037 -B12 C20 C CH3 0 -11.416 85.402 50.720 -B12 C2 C CT 0 -11.545 87.719 52.193 -B12 C25 C CH3 0 -10.024 87.917 52.004 -B12 C26 C CH2 0 -12.198 89.159 52.254 -B12 C27 C C 0 -11.726 90.159 53.307 -B12 O28 O O 0 -12.278 90.193 54.413 -B12 N29 N NH2 0 -10.756 91.021 53.001 -B12 C3 C CH1 0 -11.972 86.967 53.521 -B12 C30 C CH2 0 -11.026 85.983 54.280 -B12 C31 C CH2 0 -10.209 86.554 55.450 -B12 C32 C C 0 -8.964 85.752 55.782 -B12 O34 O O 0 -7.854 86.182 55.450 -B12 N33 N NH2 0 -9.105 84.600 56.428 -B12 C4 C CR5 0 -13.252 86.258 53.076 -B12 C5 C C 0 -14.256 85.684 53.843 -B12 C35 C CH3 0 -14.807 86.488 55.015 -B12 C6 C CR5 0 -14.801 84.427 53.496 -B12 C7 C CT 0 -15.443 83.314 54.359 -B12 C36 C CH3 0 -14.729 83.118 55.719 -B12 C37 C CH2 0 -16.966 83.646 54.596 -B12 C38 C C 0 -17.819 82.724 55.457 -B12 O39 O O 0 -18.337 81.725 54.946 -B12 N40 N NH2 0 -18.015 83.023 56.741 -B12 C8 C CH1 0 -15.334 82.081 53.387 -B12 C41 C CH2 0 -14.139 81.085 53.460 -B12 C42 C CH2 0 -12.688 81.543 53.231 -B12 C43 C C 0 -11.659 80.785 54.051 -B12 O44 O O 0 -11.131 81.332 55.025 -B12 N45 N NH2 0 -11.352 79.542 53.695 -B12 C9 C CR5 0 -15.349 82.812 52.054 -B12 C10 C C1 0 -15.894 82.300 50.889 -B12 C11 C CR5 0 -15.539 82.627 49.587 -B12 C12 C CT 0 -15.843 81.840 48.312 -B12 C46 C CH3 0 -17.284 81.275 48.271 -B12 C47 C CH3 0 -14.851 80.652 48.334 -B12 C13 C CH1 0 -15.695 82.931 47.196 -B12 C48 C CH2 0 -14.868 82.639 45.910 -B12 C49 C CH2 0 -15.565 81.751 44.866 -B12 C50 C C 0 -14.639 81.157 43.820 -B12 O51 O O 0 -14.159 81.889 42.946 -B12 N52 N NH2 0 -14.372 79.856 43.861 -B12 C14 C CR5 0 -15.094 84.112 47.957 -B12 C15 C C 0 -14.940 85.481 47.490 -B12 C53 C CH3 0 -16.006 86.066 46.573 -B12 C16 C CR5 0 -13.900 86.290 47.951 -B12 C17 C CT 0 -12.780 87.097 47.260 -B12 C54 C CH3 0 -13.416 88.226 46.398 -B12 C55 C CH2 0 -11.937 86.184 46.317 -B12 C56 C CH2 0 -11.329 84.884 46.885 -B12 C57 C C 0 -10.976 83.796 45.890 -B12 O58 O O 0 -11.713 83.560 44.916 -B12 N59 N NH1 0 -9.868 83.070 46.140 -B12 C18 C CH1 0 -11.932 87.633 48.488 -B12 C60 C CH2 0 -11.351 89.072 48.471 -B12 C61 C C 0 -10.222 89.290 47.468 -B12 O63 O O 0 -9.160 88.666 47.580 -B12 N62 N NH2 0 -10.409 90.178 46.491 -B12 C19 C CH1 0 -12.783 87.302 49.751 -B12 C1P C CH2 0 -9.407 81.920 45.373 -B12 C2P C CH1 0 -10.010 80.613 45.873 -B12 C3P C CH3 0 -9.655 79.388 45.059 -B12 O3 O O2 0 -9.538 80.415 47.235 -B12 O4 O O 0 -11.383 81.738 48.348 -B12 O5 O OP -1 -9.631 80.483 49.708 -B12 P P P 0 -10.497 80.547 48.494 -B12 O2 O O2 0 -11.391 79.220 48.298 -B12 C3R C CH1 0 -11.088 77.982 48.941 -B12 C2R C CH1 0 -11.935 77.757 50.211 -B12 O7R O OH1 0 -12.605 78.939 50.604 -B12 C1R C CH1 0 -12.888 76.617 49.858 -B12 O6R O O2 0 -12.307 75.947 48.737 -B12 C4R C CH1 0 -11.434 76.825 47.995 -B12 C5R C CH2 0 -10.273 76.011 47.462 -B12 O8R O OH1 0 -9.595 75.283 48.474 -B12 N1B N NR5 0 -14.279 76.979 49.559 -B12 C8B C CR56 0 -15.255 77.328 50.487 -B12 C2B C CR15 0 -14.891 77.015 48.344 -B12 N3B N NRD5 0 -16.152 77.368 48.399 -B12 C9B C CR56 0 -16.424 77.576 49.748 -B12 C4B C CR16 0 -17.605 77.961 50.389 -B12 C5B C CR6 0 -17.618 78.100 51.768 -B12 C5M C CH3 0 -18.908 78.518 52.444 -B12 C6B C CR6 0 -16.426 77.851 52.525 -B12 C6M C CH3 0 -16.410 77.997 54.028 -B12 C7B C CR16 0 -15.253 77.467 51.878 -B12 H201 H H 0 -10.566 85.586 50.279 -B12 H202 H H 0 -11.953 84.839 50.134 -B12 H203 H H 0 -11.241 84.906 51.535 -B12 H251 H H 0 -9.653 88.397 52.766 -B12 H252 H H 0 -9.856 88.427 51.191 -B12 H253 H H 0 -9.575 87.057 51.933 -B12 H261 H H 0 -13.176 89.050 52.365 -B12 H262 H H 0 -12.067 89.595 51.376 -B12 H291 H H 0 -10.483 91.613 53.604 -B12 H292 H H 0 -10.369 91.005 52.200 -B12 H3 H H 0 -12.270 87.642 54.169 -B12 H301 H H 0 -10.400 85.584 53.636 -B12 H302 H H 0 -11.570 85.244 54.637 -B12 H311 H H 0 -10.774 86.589 56.235 -B12 H312 H H 0 -9.943 87.461 55.237 -B12 H331 H H 0 -8.383 84.123 56.627 -B12 H332 H H 0 -9.905 84.292 56.666 -B12 H351 H H 0 -14.326 87.328 55.085 -B12 H352 H H 0 -14.695 85.982 55.835 -B12 H353 H H 0 -15.749 86.666 54.872 -B12 H361 H H 0 -14.980 83.832 56.334 -B12 H362 H H 0 -13.763 83.140 55.590 -B12 H363 H H 0 -14.986 82.259 56.109 -B12 H371 H H 0 -17.399 83.714 53.730 -B12 H372 H H 0 -17.015 84.530 54.989 -B12 H401 H H 0 -18.518 82.494 57.246 -B12 H402 H H 0 -17.642 83.745 57.102 -B12 H8 H H 0 -16.169 81.544 53.423 -B12 H411 H H 0 -14.318 80.383 52.792 -B12 H412 H H 0 -14.176 80.638 54.337 -B12 H421 H H 0 -12.618 82.485 53.444 -B12 H422 H H 0 -12.474 81.437 52.293 -B12 H451 H H 0 -10.751 79.091 54.166 -B12 H452 H H 0 -11.736 79.150 52.996 -B12 H10 H H 0 -16.562 81.647 51.021 -B12 H461 H H 0 -17.447 80.840 47.409 -B12 H462 H H 0 -17.929 82.000 48.397 -B12 H463 H H 0 -17.405 80.619 48.987 -B12 H471 H H 0 -14.999 80.108 49.133 -B12 H472 H H 0 -13.938 80.992 48.344 -B12 H473 H H 0 -14.978 80.096 47.540 -B12 H13 H H 0 -16.603 83.202 46.897 -B12 H481 H H 0 -14.013 82.223 46.158 -B12 H482 H H 0 -14.654 83.496 45.476 -B12 H491 H H 0 -16.237 82.281 44.414 -B12 H492 H H 0 -16.022 81.029 45.323 -B12 H521 H H 0 -13.835 79.506 43.247 -B12 H522 H H 0 -14.712 79.321 44.485 -B12 H531 H H 0 -16.686 85.396 46.400 -B12 H532 H H 0 -15.599 86.336 45.735 -B12 H533 H H 0 -16.412 86.837 46.998 -B12 H541 H H 0 -13.946 87.837 45.680 -B12 H542 H H 0 -12.718 88.780 46.001 -B12 H543 H H 0 -13.993 88.781 46.958 -B12 H551 H H 0 -11.199 86.717 45.959 -B12 H552 H H 0 -12.500 85.934 45.558 -B12 H561 H H 0 -11.943 84.507 47.529 -B12 H562 H H 0 -10.528 85.121 47.373 -B12 H59 H H 0 -9.384 83.303 46.832 -B12 H18 H H 0 -11.133 87.050 48.566 -B12 H601 H H 0 -10.998 89.272 49.355 -B12 H602 H H 0 -12.065 89.712 48.304 -B12 H621 H H 0 -9.764 90.326 45.899 -B12 H622 H H 0 -11.174 90.625 46.418 -B12 H91 H H 0 -13.259 88.125 50.007 -B12 H1P1 H H 0 -8.425 81.867 45.439 -B12 H1P2 H H 0 -9.643 82.048 44.423 -B12 H2P H H 0 -10.997 80.732 45.869 -B12 H3P1 H H 0 -10.084 78.607 45.447 -B12 H3P2 H H 0 -8.691 79.261 45.063 -B12 H3P3 H H 0 -9.963 79.504 44.144 -B12 H3R H H 0 -10.135 77.951 49.198 -B12 H2R H H 0 -11.323 77.458 50.930 -B12 HOR7 H H 0 -13.053 78.785 51.296 -B12 H1R H H 0 -12.893 75.972 50.614 -B12 H4R H H 0 -11.938 77.186 47.222 -B12 H5R1 H H 0 -9.637 76.607 47.014 -B12 H5R2 H H 0 -10.609 75.385 46.789 -B12 HOR8 H H 0 -8.958 74.852 48.122 -B12 H2B H H 0 -14.444 76.816 47.543 -B12 H4B H H 0 -18.387 78.123 49.883 -B12 HM51 H H 0 -18.945 78.139 53.338 -B12 HM52 H H 0 -19.666 78.197 51.927 -B12 HM53 H H 0 -18.946 79.488 52.504 -B12 HM61 H H 0 -15.760 77.381 54.408 -B12 HM62 H H 0 -17.291 77.795 54.385 -B12 HM63 H H 0 -16.167 78.908 54.265 -B12 H7B H H 0 -14.458 77.303 52.382 +B12 CO CO CO CO 1.00 -14.621 85.343 50.515 +B12 N21 N21 N NRD5 0 -13.591 86.455 51.574 +B12 N22 N22 N NRD5 0 -15.462 84.507 52.035 +B12 N23 N23 N NRD5 -1 -15.274 83.998 49.342 +B12 N24 N24 N NRD5 0 -13.886 86.406 49.123 +B12 C1 C1 C CT 0 -12.277 86.737 50.950 +B12 C20 C20 C CH3 0 -11.696 85.320 50.786 +B12 C2 C2 C CT 0 -11.661 87.728 52.101 +B12 C25 C25 C CH3 0 -10.116 87.680 52.073 +B12 C26 C26 C CH2 0 -12.082 89.247 51.977 +B12 C27 C27 C C 0 -11.562 90.258 52.996 +B12 O28 O28 O O 0 -12.200 90.467 54.035 +B12 N29 N29 N NH2 0 -10.448 90.940 52.729 +B12 C3 C3 C CH1 0 -12.342 87.167 53.419 +B12 C30 C30 C CH2 0 -11.653 86.128 54.359 +B12 C31 C31 C CH2 0 -10.856 86.686 55.550 +B12 C32 C32 C C 0 -9.755 85.763 56.039 +B12 O34 O34 O O 0 -8.610 85.886 55.590 +B12 N33 N33 N NH2 0 -10.058 84.842 56.946 +B12 C4 C4 C CR5 0 -13.649 86.614 52.859 +B12 C5 C5 C C 0 -14.838 86.307 53.471 +B12 C35 C35 C CH3 0 -15.600 87.411 54.197 +B12 C6 C6 C CR5 0 -15.403 85.043 53.297 +B12 C7 C7 C CT 0 -16.007 84.065 54.325 +B12 C36 C36 C CH3 0 -15.242 84.122 55.668 +B12 C37 C37 C CH2 0 -17.529 84.403 54.552 +B12 C38 C38 C C 0 -18.359 83.565 55.515 +B12 O39 O39 O O 0 -18.940 82.558 55.093 +B12 N40 N40 N NH2 0 -18.467 83.943 56.788 +B12 C8 C8 C CH1 0 -15.907 82.701 53.543 +B12 C41 C41 C CH2 0 -14.789 81.665 53.859 +B12 C42 C42 C CH2 0 -13.328 81.962 53.483 +B12 C43 C43 C C 0 -12.314 81.159 54.277 +B12 O44 O44 O O 0 -11.661 81.713 55.169 +B12 N45 N45 N NH2 0 -12.154 79.873 53.989 +B12 C9 C9 C CR5 0 -15.809 83.202 52.107 +B12 C10 C10 C C1 0 -16.013 82.420 50.979 +B12 C11 C11 C CR5 0 -15.669 82.740 49.659 +B12 C12 C12 C CT 0 -15.590 81.770 48.477 +B12 C46 C46 C CH3 0 -16.913 80.992 48.290 +B12 C47 C47 C CH3 0 -14.457 80.757 48.767 +B12 C13 C13 C CH1 0 -15.386 82.773 47.298 +B12 C48 C48 C CH2 0 -14.366 82.492 46.157 +B12 C49 C49 C CH2 0 -14.785 81.452 45.105 +B12 C50 C50 C C 0 -13.639 80.638 44.534 +B12 O51 O51 O O 0 -12.921 81.129 43.656 +B12 N52 N52 N NH2 0 -13.438 79.407 44.994 +B12 C14 C14 C CR5 0 -15.155 84.120 47.992 +B12 C15 C15 C C 0 -14.944 85.366 47.419 +B12 C53 C53 C CH3 0 -15.972 85.896 46.426 +B12 C16 C16 C CR5 0 -13.904 86.192 47.845 +B12 C17 C17 C CT 0 -12.741 86.913 47.130 +B12 C54 C54 C CH3 0 -13.328 88.077 46.279 +B12 C55 C55 C CH2 0 -11.953 85.961 46.177 +B12 C56 C56 C CH2 0 -11.379 84.642 46.735 +B12 C57 C57 C C 0 -10.813 83.669 45.719 +B12 O58 O58 O O 0 -11.349 83.529 44.606 +B12 N59 N59 N NH1 0 -9.745 82.938 46.099 +B12 C18 C18 C CH1 0 -11.864 87.408 48.354 +B12 C60 C60 C CH2 0 -11.085 88.747 48.266 +B12 C61 C61 C C 0 -9.958 88.766 47.239 +B12 O63 O63 O O 0 -8.960 88.053 47.398 +B12 N62 N62 N NH2 0 -10.075 89.575 46.186 +B12 C19 C19 C CH1 0 -12.791 87.283 49.598 +B12 C1P C1P C CH2 0 -9.125 81.858 45.340 +B12 C2P C2P C CH1 0 -9.709 80.490 45.668 +B12 C3P C3P C CH3 0 -9.260 79.372 44.752 +B12 O3 O3 O O2 0 -9.311 80.156 47.027 +B12 O4 O4 O O 0 -11.099 81.549 48.146 +B12 O5 O5 O OP -1 -9.487 80.110 49.500 +B12 P P P P 0 -10.299 80.296 48.262 +B12 O2 O2 O O2 0 -11.272 79.041 47.989 +B12 C3R C3R C CH1 0 -10.984 77.729 48.475 +B12 C2R C2R C CH1 0 -11.687 77.415 49.814 +B12 O7R O7R O OH1 0 -12.205 78.590 50.408 +B12 C1R C1R C CH1 0 -12.760 76.385 49.468 +B12 O6R O6R O O2 0 -12.405 75.832 48.200 +B12 C4R C4R C CH1 0 -11.507 76.693 47.469 +B12 C5R C5R C CH2 0 -10.468 75.830 46.785 +B12 O8R O8R O OH1 0 -9.808 74.945 47.677 +B12 N1B N1B N NR5 0 -14.141 76.869 49.421 +B12 C8B C8B C CR56 0 -14.963 77.061 50.522 +B12 C2B C2B C CR15 0 -14.887 77.195 48.334 +B12 N3B N3B N NRD5 0 -16.102 77.590 48.631 +B12 C9B C9B C CR56 0 -16.187 77.517 50.019 +B12 C4B C4B C CR16 0 -17.238 77.813 50.885 +B12 C5B C5B C CR6 0 -17.072 77.650 52.248 +B12 C5M C5M C CH3 0 -18.237 77.985 53.163 +B12 C6B C6B C CR6 0 -15.821 77.191 52.762 +B12 C6M C6M C CH3 0 -15.594 77.004 54.246 +B12 C7B C7B C CR16 0 -14.777 76.898 51.891 +B12 H201 H201 H H 0 -10.817 85.366 50.365 +B12 H202 H202 H H 0 -12.278 84.767 50.233 +B12 H203 H203 H H 0 -11.605 84.892 51.651 +B12 H251 H251 H H 0 -9.753 88.188 52.821 +B12 H252 H252 H H 0 -9.792 88.062 51.237 +B12 H253 H253 H H 0 -9.803 86.762 52.143 +B12 H261 H261 H H 0 -13.071 89.295 51.988 +B12 H262 H262 H H 0 -11.799 89.573 51.087 +B12 H291 H291 H H 0 -10.145 91.538 53.310 +B12 H292 H292 H H 0 -9.997 90.797 51.975 +B12 H3 H3 H H 0 -12.617 87.929 53.973 +B12 H301 H301 H H 0 -11.051 85.565 53.823 +B12 H302 H302 H H 0 -12.348 85.533 54.723 +B12 H311 H311 H H 0 -11.468 86.854 56.281 +B12 H312 H312 H H 0 -10.457 87.532 55.297 +B12 H331 H331 H H 0 -9.422 84.297 57.240 +B12 H332 H332 H H 0 -10.883 84.755 57.268 +B12 H351 H351 H H 0 -15.185 88.270 54.019 +B12 H352 H352 H H 0 -15.585 87.238 55.151 +B12 H353 H353 H H 0 -16.518 87.426 53.886 +B12 H361 H361 H H 0 -15.427 84.970 56.116 +B12 H362 H362 H H 0 -14.283 84.056 55.505 +B12 H363 H363 H H 0 -15.526 83.385 56.243 +B12 H371 H371 H H 0 -17.971 84.377 53.688 +B12 H372 H372 H H 0 -17.583 85.322 54.856 +B12 H401 H401 H H 0 -18.956 83.463 57.352 +B12 H402 H402 H H 0 -18.049 84.671 57.082 +B12 H8 H8 H H 0 -16.775 82.220 53.582 +B12 H411 H411 H H 0 -15.036 80.830 53.398 +B12 H412 H412 H H 0 -14.819 81.463 54.822 +B12 H421 H421 H H 0 -13.153 82.904 53.620 +B12 H422 H422 H H 0 -13.205 81.772 52.542 +B12 H451 H451 H H 0 -11.561 79.395 54.446 +B12 H452 H452 H H 0 -12.627 79.475 53.350 +B12 H10 H10 H H 0 -16.339 81.548 51.133 +B12 H461 H461 H H 0 -16.868 80.448 47.478 +B12 H462 H462 H H 0 -17.659 81.620 48.218 +B12 H463 H463 H H 0 -17.066 80.407 49.059 +B12 H471 H471 H H 0 -14.665 80.245 49.574 +B12 H472 H472 H H 0 -13.621 81.238 48.903 +B12 H473 H473 H H 0 -14.356 80.141 48.014 +B12 H13 H13 H H 0 -16.264 82.931 46.861 +B12 H481 H481 H H 0 -13.510 82.212 46.553 +B12 H482 H482 H H 0 -14.195 83.336 45.683 +B12 H491 H491 H H 0 -15.223 81.916 44.376 +B12 H492 H492 H H 0 -15.432 80.847 45.495 +B12 H521 H521 H H 0 -12.771 78.925 44.661 +B12 H522 H522 H H 0 -13.951 79.049 45.626 +B12 H531 H531 H H 0 -16.783 85.367 46.475 +B12 H532 H532 H H 0 -15.608 85.844 45.528 +B12 H533 H533 H H 0 -16.177 86.820 46.637 +B12 H541 H541 H H 0 -13.914 87.721 45.589 +B12 H542 H542 H H 0 -12.609 88.574 45.848 +B12 H543 H543 H H 0 -13.839 88.679 46.854 +B12 H551 H551 H H 0 -11.205 86.465 45.797 +B12 H552 H552 H H 0 -12.543 85.727 45.433 +B12 H561 H561 H H 0 -12.072 84.188 47.233 +B12 H562 H562 H H 0 -10.679 84.858 47.365 +B12 H59 H59 H H 0 -9.401 83.117 46.884 +B12 H18 H18 H H 0 -11.161 86.725 48.507 +B12 H601 H601 H H 0 -10.689 88.928 49.139 +B12 H602 H602 H H 0 -11.705 89.475 48.083 +B12 H621 H621 H H 0 -9.431 89.603 45.576 +B12 H622 H622 H H 0 -10.794 90.089 46.081 +B12 H91 H91 H H 0 -13.176 88.174 49.767 +B12 H1P1 H1P1 H H 0 -8.159 81.848 45.540 +B12 H1P2 H1P2 H H 0 -9.234 82.038 44.377 +B12 H2P H2P H H 0 -10.699 80.576 45.616 +B12 H3P1 H3P1 H H 0 -9.680 78.540 45.028 +B12 H3P2 H3P2 H H 0 -8.293 79.278 44.803 +B12 H3P3 H3P3 H H 0 -9.518 79.576 43.837 +B12 H3R H3R H H 0 -10.013 77.623 48.614 +B12 H2R H2R H H 0 -11.017 76.998 50.413 +B12 HOR7 HOR7 H H 0 -12.379 78.456 51.217 +B12 H1R H1R H H 0 -12.711 75.648 50.133 +B12 H4R H4R H H 0 -12.027 77.164 46.769 +B12 H5R1 H5R1 H H 0 -9.802 76.403 46.349 +B12 H5R2 H5R2 H H 0 -10.905 75.307 46.082 +B12 HOR8 HOR8 H H 0 -9.242 74.489 47.244 +B12 H2B H2B H H 0 -14.554 77.148 47.458 +B12 H4B H4B H H 0 -18.063 78.118 50.541 +B12 HM51 HM51 H H 0 -18.461 77.214 53.711 +B12 HM52 HM52 H H 0 -19.018 78.231 52.637 +B12 HM53 HM53 H H 0 -17.999 78.733 53.737 +B12 HM61 HM61 H H 0 -14.710 76.631 54.407 +B12 HM62 HM62 H H 0 -16.257 76.392 54.609 +B12 HM63 HM63 H H 0 -15.659 77.862 54.700 +B12 H7B H7B H H 0 -13.943 76.590 52.236 loop_ _chem_comp_acedrg.comp_id @@ -205,7 +207,7 @@ _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type B12 N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} B12 N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} -B12 N23 N[5](C[5]C[5]C)2(H){1|H<1>,3|C<4>} +B12 N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} B12 N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} B12 C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} B12 C20 C(C[5]C[5]2N[5])(H)3 @@ -239,17 +241,17 @@ B12 O44 O(CCN) B12 N45 N(CCO)(H)2 B12 C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} B12 C10 C(C[5]C[5]N[5])2(H) -B12 C11 C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[5]H){1|C<3>,1|C<4>,1|H<1>} -B12 C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>,1|H<1>} +B12 C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +B12 C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} B12 C46 C(C[5]C[5]2C)(H)3 B12 C47 C(C[5]C[5]2C)(H)3 -B12 C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|H<1>} +B12 C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} B12 C48 C(C[5]C[5]2H)(CCHH)(H)2 B12 C49 C(CC[5]HH)(CNO)(H)2 B12 C50 C(CCHH)(NHH)(O) B12 O51 O(CCN) B12 N52 N(CCO)(H)2 -B12 C14 C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[5]C){1|C<3>,2|C<4>} +B12 C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} B12 C15 C(C[5]C[5]N[5])2(CH3) B12 C53 C(CC[5]2)(H)3 B12 C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} @@ -386,22 +388,22 @@ loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B12 N21 CO SING n 1.946 0.075 1.946 0.075 -B12 N22 CO SING n 1.946 0.075 1.946 0.075 -B12 N23 CO SING n 1.946 0.075 1.946 0.075 -B12 N24 CO SING n 1.946 0.075 1.946 0.075 +B12 N21 CO SING n 1.87 0.05 1.87 0.05 +B12 N22 CO SING n 1.87 0.05 1.87 0.05 +B12 N23 CO SING n 1.87 0.05 1.87 0.05 +B12 N24 CO SING n 1.87 0.05 1.87 0.05 B12 N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 B12 N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 B12 N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 B12 N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 -B12 N23 C11 SINGLE n 1.381 0.0132 1.381 0.0132 -B12 N23 C14 SINGLE n 1.381 0.0132 1.381 0.0132 +B12 N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +B12 N23 C14 SINGLE n 1.357 0.0200 1.357 0.0200 B12 N24 C16 DOUBLE n 1.294 0.0168 1.294 0.0168 B12 N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 B12 C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 @@ -436,18 +438,18 @@ B12 C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 B12 C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 B12 C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 B12 C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 -B12 C10 C11 DOUBLE n 1.379 0.0110 1.379 0.0110 -B12 C11 C12 SINGLE n 1.518 0.0100 1.518 0.0100 +B12 C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +B12 C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 B12 C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 B12 C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 B12 C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 B12 C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 -B12 C13 C14 SINGLE n 1.516 0.0100 1.516 0.0100 +B12 C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 B12 C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 B12 C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 B12 C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 B12 C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 -B12 C14 C15 DOUBLE n 1.407 0.0200 1.407 0.0200 +B12 C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 B12 C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 B12 C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 B12 C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 @@ -591,7 +593,7 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd B12 C1 N21 C4 108.128 3.00 B12 C6 N22 C9 108.742 1.50 -B12 C11 N23 C14 110.343 3.00 +B12 C11 N23 C14 108.742 1.50 B12 C16 N24 C19 108.128 3.00 B12 N21 C1 C20 110.055 3.00 B12 N21 C1 C2 104.755 3.00 @@ -719,15 +721,15 @@ B12 H451 N45 H452 120.165 3.00 B12 N22 C9 C8 113.183 1.78 B12 N22 C9 C10 123.425 3.00 B12 C8 C9 C10 123.392 3.00 -B12 C9 C10 C11 123.676 3.00 -B12 C9 C10 H10 117.252 2.75 -B12 C11 C10 H10 119.073 2.23 -B12 N23 C11 C10 126.230 1.83 -B12 N23 C11 C12 108.738 2.80 -B12 C10 C11 C12 125.032 2.21 -B12 C11 C12 C46 111.077 3.00 -B12 C11 C12 C47 111.077 3.00 -B12 C11 C12 C13 100.690 1.50 +B12 C9 C10 C11 124.283 3.00 +B12 C9 C10 H10 117.859 2.75 +B12 C11 C10 H10 117.859 2.75 +B12 N23 C11 C10 123.534 3.00 +B12 N23 C11 C12 113.814 1.50 +B12 C10 C11 C12 122.652 2.57 +B12 C11 C12 C46 110.864 1.70 +B12 C11 C12 C47 110.864 1.70 +B12 C11 C12 C13 103.889 3.00 B12 C46 C12 C47 109.315 1.50 B12 C46 C12 C13 112.404 3.00 B12 C47 C12 C13 112.404 3.00 @@ -744,11 +746,11 @@ B12 H471 C47 H472 109.332 1.58 B12 H471 C47 H473 109.332 1.58 B12 H472 C47 H473 109.332 1.58 B12 C12 C13 C48 115.886 3.00 -B12 C12 C13 C14 101.012 1.50 +B12 C12 C13 C14 103.889 3.00 B12 C12 C13 H13 110.273 1.50 -B12 C48 C13 C14 109.393 2.72 +B12 C48 C13 C14 111.549 3.00 B12 C48 C13 H13 109.515 1.50 -B12 C14 C13 H13 109.787 1.50 +B12 C14 C13 H13 111.033 3.00 B12 C13 C48 C49 114.209 3.00 B12 C13 C48 H481 108.813 1.50 B12 C13 C48 H482 108.813 1.50 @@ -767,12 +769,12 @@ B12 O51 C50 N52 122.527 1.50 B12 C50 N52 H521 119.917 2.87 B12 C50 N52 H522 119.917 2.87 B12 H521 N52 H522 120.165 3.00 -B12 N23 C14 C13 109.208 2.80 -B12 N23 C14 C15 125.894 3.00 -B12 C13 C14 C15 124.898 1.50 -B12 C14 C15 C53 118.596 3.00 -B12 C14 C15 C16 122.314 3.00 -B12 C53 C15 C16 119.089 1.50 +B12 N23 C14 C13 111.833 1.78 +B12 N23 C14 C15 123.272 1.50 +B12 C13 C14 C15 124.895 3.00 +B12 C14 C15 C53 118.925 1.50 +B12 C14 C15 C16 122.150 3.00 +B12 C53 C15 C16 118.925 1.50 B12 C15 C53 H531 109.470 1.50 B12 C15 C53 H532 109.470 1.50 B12 C15 C53 H533 109.470 1.50 @@ -949,58 +951,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B12 const_37 C3 C4 N21 C1 0.000 0.0 1 -B12 sp2_sp3_20 C4 N21 C1 C20 120.000 10.0 6 +B12 sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 +B12 sp2_sp3_20 C4 N21 C1 C20 120.000 20.0 6 B12 sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 -B12 sp2_sp3_26 C5 C4 C3 C30 -60.000 10.0 6 +B12 sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 B12 sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 -B12 sp2_sp3_50 O34 C32 C31 C30 120.000 10.0 6 -B12 sp2_sp2_49 C31 C32 N33 H331 180.000 5 2 -B12 sp2_sp2_52 O34 C32 N33 H332 180.000 5 2 -B12 sp2_sp2_53 C3 C4 C5 C6 180.000 20 2 -B12 sp2_sp2_56 N21 C4 C5 C35 180.000 20 2 -B12 sp2_sp3_55 C4 C5 C35 H351 0.000 10.0 6 -B12 sp2_sp2_57 C35 C5 C6 C7 180.000 20 2 -B12 sp2_sp2_60 C4 C5 C6 N22 180.000 20 2 -B12 const_35 C7 C6 N22 C9 0.000 0.0 1 -B12 const_39 C8 C9 N22 C6 0.000 0.0 1 -B12 sp2_sp3_32 C5 C6 C7 C36 -60.000 10.0 6 +B12 sp2_sp3_50 O34 C32 C31 C30 120.000 20.0 6 +B12 sp2_sp2_45 C31 C32 N33 H331 180.000 5.0 2 +B12 sp2_sp2_48 O34 C32 N33 H332 180.000 5.0 2 +B12 sp2_sp2_49 C3 C4 C5 C6 180.000 5.0 2 +B12 sp2_sp2_52 N21 C4 C5 C35 180.000 5.0 2 +B12 sp2_sp3_55 C4 C5 C35 H351 0.000 20.0 6 +B12 sp2_sp2_53 C35 C5 C6 C7 180.000 5.0 2 +B12 sp2_sp2_56 C4 C5 C6 N22 180.000 5.0 2 +B12 sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 +B12 sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 +B12 sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 B12 sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 B12 sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 B12 sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 -B12 sp2_sp3_62 O39 C38 C37 C7 120.000 10.0 6 -B12 sp2_sp2_61 C37 C38 N40 H401 180.000 5 2 -B12 sp2_sp2_64 O39 C38 N40 H402 180.000 5 2 +B12 sp2_sp3_62 O39 C38 C37 C7 120.000 20.0 6 +B12 sp2_sp2_57 C37 C38 N40 H401 180.000 5.0 2 +B12 sp2_sp2_60 O39 C38 N40 H402 180.000 5.0 2 B12 sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 -B12 sp2_sp3_38 C10 C9 C8 C41 -60.000 10.0 6 +B12 sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 B12 sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 -B12 const_sp2_sp2_1 C12 C11 N23 C14 0.000 0.0 1 -B12 const_41 C13 C14 N23 C11 0.000 0.0 1 -B12 sp2_sp3_68 O44 C43 C42 C41 120.000 10.0 6 -B12 sp2_sp2_65 C42 C43 N45 H451 180.000 5 2 -B12 sp2_sp2_68 O44 C43 N45 H452 180.000 5 2 -B12 sp2_sp2_69 C11 C10 C9 C8 180.000 20 2 -B12 sp2_sp2_72 H10 C10 C9 N22 180.000 20 2 -B12 sp2_sp2_73 C9 C10 C11 C12 180.000 20 2 -B12 sp2_sp2_76 H10 C10 C11 N23 180.000 20 2 -B12 sp2_sp3_6 C10 C11 C12 C46 60.000 10.0 6 +B12 sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 +B12 sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 +B12 sp2_sp3_68 O44 C43 C42 C41 120.000 20.0 6 +B12 sp2_sp2_61 C42 C43 N45 H451 180.000 5.0 2 +B12 sp2_sp2_64 O44 C43 N45 H452 180.000 5.0 2 +B12 sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 +B12 sp2_sp2_68 H10 C10 C9 N22 180.000 5.0 2 +B12 sp2_sp2_69 C9 C10 C11 C12 180.000 5.0 2 +B12 sp2_sp2_72 H10 C10 C11 N23 180.000 5.0 2 +B12 sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 B12 sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 B12 sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 B12 sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -B12 const_sp2_sp2_5 C17 C16 N24 C19 0.000 0.0 1 -B12 sp2_sp3_41 C16 N24 C19 C1 120.000 10.0 6 +B12 sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +B12 sp2_sp3_41 C16 N24 C19 C1 120.000 20.0 6 B12 sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 -B12 sp2_sp3_11 C15 C14 C13 C48 -60.000 10.0 6 +B12 sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 B12 sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 -B12 sp2_sp3_74 O51 C50 C49 C48 120.000 10.0 6 -B12 sp2_sp2_77 C49 C50 N52 H521 180.000 5 2 -B12 sp2_sp2_80 O51 C50 N52 H522 180.000 5 2 -B12 sp2_sp2_81 C13 C14 C15 C16 180.000 20 2 -B12 sp2_sp2_84 N23 C14 C15 C53 180.000 20 2 -B12 sp2_sp3_79 C14 C15 C53 H531 0.000 10.0 6 -B12 sp2_sp2_85 C53 C15 C16 C17 180.000 20 2 -B12 sp2_sp2_88 C14 C15 C16 N24 180.000 20 2 -B12 sp2_sp3_17 C15 C16 C17 C54 -60.000 10.0 6 +B12 sp2_sp3_74 O51 C50 C49 C48 120.000 20.0 6 +B12 sp2_sp2_73 C49 C50 N52 H521 180.000 5.0 2 +B12 sp2_sp2_76 O51 C50 N52 H522 180.000 5.0 2 +B12 sp2_sp2_77 C13 C14 C15 C16 180.000 5.0 2 +B12 sp2_sp2_80 N23 C14 C15 C53 180.000 5.0 2 +B12 sp2_sp3_79 C14 C15 C53 H531 0.000 20.0 6 +B12 sp2_sp2_81 C53 C15 C16 C17 180.000 5.0 2 +B12 sp2_sp2_84 C14 C15 C16 N24 180.000 5.0 2 +B12 sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 B12 sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 B12 sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 B12 sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 @@ -1008,15 +1010,15 @@ B12 sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 B12 sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 B12 sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 B12 sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 -B12 sp2_sp3_86 O58 C57 C56 C55 120.000 10.0 6 -B12 sp2_sp2_89 C56 C57 N59 C1P 180.000 5 2 -B12 sp2_sp2_92 O58 C57 N59 H59 180.000 5 2 -B12 sp2_sp3_92 C57 N59 C1P C2P 120.000 10.0 6 +B12 sp2_sp3_86 O58 C57 C56 C55 120.000 20.0 6 +B12 sp2_sp2_85 C56 C57 N59 C1P 180.000 5.0 2 +B12 sp2_sp2_88 O58 C57 N59 H59 180.000 5.0 2 +B12 sp2_sp3_92 C57 N59 C1P C2P 120.000 20.0 6 B12 sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 B12 sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -B12 sp2_sp3_98 O63 C61 C60 C18 120.000 10.0 6 -B12 sp2_sp2_93 C60 C61 N62 H621 180.000 5 2 -B12 sp2_sp2_96 O63 C61 N62 H622 180.000 5 2 +B12 sp2_sp3_98 O63 C61 C60 C18 120.000 20.0 6 +B12 sp2_sp2_89 C60 C61 N62 H621 180.000 5.0 2 +B12 sp2_sp2_92 O63 C61 N62 H622 180.000 5.0 2 B12 sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 B12 sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 B12 sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 @@ -1031,33 +1033,33 @@ B12 sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 B12 sp3_sp3_280 C3R C2R O7R HOR7 180.000 10.0 3 B12 sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 B12 sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 -B12 sp2_sp3_103 C8B N1B C1R C2R 150.000 10.0 6 +B12 sp2_sp3_103 C8B N1B C1R C2R 150.000 20.0 6 B12 sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 B12 sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 B12 sp3_sp3_292 C4R C5R O8R HOR8 180.000 10.0 3 -B12 const_sp2_sp2_7 C9B C8B N1B C2B 0.000 0.0 1 -B12 const_10 C7B C8B N1B C1R 0.000 0.0 1 -B12 const_97 N3B C2B N1B C8B 0.000 0.0 1 -B12 const_100 H2B C2B N1B C1R 0.000 0.0 1 -B12 const_11 N1B C8B C9B N3B 0.000 0.0 1 -B12 const_14 C7B C8B C9B C4B 0.000 0.0 1 -B12 const_101 C6B C7B C8B C9B 0.000 0.0 1 -B12 const_104 H7B C7B C8B N1B 0.000 0.0 1 -B12 const_17 N1B C2B N3B C9B 0.000 0.0 1 -B12 const_15 C8B C9B N3B C2B 0.000 0.0 1 -B12 const_19 C5B C4B C9B C8B 0.000 0.0 1 -B12 const_22 H4B C4B C9B N3B 0.000 0.0 1 -B12 const_23 C9B C4B C5B C6B 0.000 0.0 1 -B12 const_26 H4B C4B C5B C5M 0.000 0.0 1 -B12 sp2_sp3_109 C4B C5B C5M HM51 150.000 10.0 6 -B12 const_27 C4B C5B C6B C7B 0.000 0.0 1 -B12 const_30 C5M C5B C6B C6M 0.000 0.0 1 -B12 sp2_sp3_115 C5B C6B C6M HM61 150.000 10.0 6 -B12 const_31 C5B C6B C7B C8B 0.000 0.0 1 -B12 const_34 C6M C6B C7B H7B 0.000 0.0 1 -B12 sp2_sp3_44 O28 C27 C26 C2 120.000 10.0 6 -B12 sp2_sp2_45 C26 C27 N29 H291 180.000 5 2 -B12 sp2_sp2_48 O28 C27 N29 H292 180.000 5 2 +B12 const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 +B12 const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 +B12 const_93 N3B C2B N1B C8B 0.000 0.0 1 +B12 const_96 H2B C2B N1B C1R 0.000 0.0 1 +B12 const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 +B12 const_12 C7B C8B C9B C4B 0.000 0.0 1 +B12 const_97 C6B C7B C8B C9B 0.000 0.0 1 +B12 const_100 H7B C7B C8B N1B 0.000 0.0 1 +B12 const_15 N1B C2B N3B C9B 0.000 0.0 1 +B12 const_13 C8B C9B N3B C2B 0.000 0.0 1 +B12 const_17 C5B C4B C9B C8B 0.000 0.0 1 +B12 const_20 H4B C4B C9B N3B 0.000 0.0 1 +B12 const_21 C9B C4B C5B C6B 0.000 0.0 1 +B12 const_24 H4B C4B C5B C5M 0.000 0.0 1 +B12 sp2_sp3_109 C4B C5B C5M HM51 150.000 20.0 6 +B12 const_25 C4B C5B C6B C7B 0.000 0.0 1 +B12 const_28 C5M C5B C6B C6M 0.000 0.0 1 +B12 sp2_sp3_115 C5B C6B C6M HM61 150.000 20.0 6 +B12 const_29 C5B C6B C7B C8B 0.000 0.0 1 +B12 const_32 C6M C6B C7B H7B 0.000 0.0 1 +B12 sp2_sp3_44 O28 C27 C26 C2 120.000 20.0 6 +B12 sp2_sp2_41 C26 C27 N29 H291 180.000 5.0 2 +B12 sp2_sp2_44 O28 C27 N29 H292 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1110,109 +1112,154 @@ B12 plan-2 H4B 0.020 B12 plan-2 H7B 0.020 B12 plan-2 N1B 0.020 B12 plan-2 N3B 0.020 -B12 plan-3 C11 0.020 -B12 plan-3 C14 0.020 -B12 plan-3 N23 0.020 -B12 plan-4 C26 0.020 +B12 plan-3 C26 0.020 +B12 plan-3 C27 0.020 +B12 plan-3 N29 0.020 +B12 plan-3 O28 0.020 B12 plan-4 C27 0.020 +B12 plan-4 H291 0.020 +B12 plan-4 H292 0.020 B12 plan-4 N29 0.020 -B12 plan-4 O28 0.020 -B12 plan-5 C27 0.020 -B12 plan-5 H291 0.020 -B12 plan-5 H292 0.020 -B12 plan-5 N29 0.020 -B12 plan-6 C31 0.020 +B12 plan-5 C31 0.020 +B12 plan-5 C32 0.020 +B12 plan-5 N33 0.020 +B12 plan-5 O34 0.020 B12 plan-6 C32 0.020 +B12 plan-6 H331 0.020 +B12 plan-6 H332 0.020 B12 plan-6 N33 0.020 -B12 plan-6 O34 0.020 -B12 plan-7 C32 0.020 -B12 plan-7 H331 0.020 -B12 plan-7 H332 0.020 -B12 plan-7 N33 0.020 -B12 plan-8 C3 0.020 +B12 plan-7 C3 0.020 +B12 plan-7 C4 0.020 +B12 plan-7 C5 0.020 +B12 plan-7 N21 0.020 +B12 plan-8 C35 0.020 B12 plan-8 C4 0.020 B12 plan-8 C5 0.020 -B12 plan-8 N21 0.020 -B12 plan-9 C35 0.020 -B12 plan-9 C4 0.020 +B12 plan-8 C6 0.020 B12 plan-9 C5 0.020 B12 plan-9 C6 0.020 -B12 plan-10 C5 0.020 -B12 plan-10 C6 0.020 -B12 plan-10 C7 0.020 -B12 plan-10 N22 0.020 -B12 plan-11 C37 0.020 +B12 plan-9 C7 0.020 +B12 plan-9 N22 0.020 +B12 plan-10 C37 0.020 +B12 plan-10 C38 0.020 +B12 plan-10 N40 0.020 +B12 plan-10 O39 0.020 B12 plan-11 C38 0.020 +B12 plan-11 H401 0.020 +B12 plan-11 H402 0.020 B12 plan-11 N40 0.020 -B12 plan-11 O39 0.020 -B12 plan-12 C38 0.020 -B12 plan-12 H401 0.020 -B12 plan-12 H402 0.020 -B12 plan-12 N40 0.020 -B12 plan-13 C42 0.020 +B12 plan-12 C42 0.020 +B12 plan-12 C43 0.020 +B12 plan-12 N45 0.020 +B12 plan-12 O44 0.020 B12 plan-13 C43 0.020 +B12 plan-13 H451 0.020 +B12 plan-13 H452 0.020 B12 plan-13 N45 0.020 -B12 plan-13 O44 0.020 -B12 plan-14 C43 0.020 -B12 plan-14 H451 0.020 -B12 plan-14 H452 0.020 -B12 plan-14 N45 0.020 +B12 plan-14 C10 0.020 +B12 plan-14 C8 0.020 +B12 plan-14 C9 0.020 +B12 plan-14 N22 0.020 B12 plan-15 C10 0.020 -B12 plan-15 C8 0.020 +B12 plan-15 C11 0.020 B12 plan-15 C9 0.020 -B12 plan-15 N22 0.020 +B12 plan-15 H10 0.020 B12 plan-16 C10 0.020 B12 plan-16 C11 0.020 -B12 plan-16 C9 0.020 -B12 plan-16 H10 0.020 -B12 plan-17 C10 0.020 -B12 plan-17 C11 0.020 -B12 plan-17 C12 0.020 -B12 plan-17 N23 0.020 -B12 plan-18 C49 0.020 +B12 plan-16 C12 0.020 +B12 plan-16 N23 0.020 +B12 plan-17 C49 0.020 +B12 plan-17 C50 0.020 +B12 plan-17 N52 0.020 +B12 plan-17 O51 0.020 B12 plan-18 C50 0.020 +B12 plan-18 H521 0.020 +B12 plan-18 H522 0.020 B12 plan-18 N52 0.020 -B12 plan-18 O51 0.020 -B12 plan-19 C50 0.020 -B12 plan-19 H521 0.020 -B12 plan-19 H522 0.020 -B12 plan-19 N52 0.020 -B12 plan-20 C13 0.020 +B12 plan-19 C13 0.020 +B12 plan-19 C14 0.020 +B12 plan-19 C15 0.020 +B12 plan-19 N23 0.020 B12 plan-20 C14 0.020 B12 plan-20 C15 0.020 -B12 plan-20 N23 0.020 -B12 plan-21 C14 0.020 +B12 plan-20 C16 0.020 +B12 plan-20 C53 0.020 B12 plan-21 C15 0.020 B12 plan-21 C16 0.020 -B12 plan-21 C53 0.020 -B12 plan-22 C15 0.020 -B12 plan-22 C16 0.020 -B12 plan-22 C17 0.020 -B12 plan-22 N24 0.020 -B12 plan-23 C56 0.020 +B12 plan-21 C17 0.020 +B12 plan-21 N24 0.020 +B12 plan-22 C56 0.020 +B12 plan-22 C57 0.020 +B12 plan-22 N59 0.020 +B12 plan-22 O58 0.020 +B12 plan-23 C1P 0.020 B12 plan-23 C57 0.020 +B12 plan-23 H59 0.020 B12 plan-23 N59 0.020 -B12 plan-23 O58 0.020 -B12 plan-24 C1P 0.020 -B12 plan-24 C57 0.020 -B12 plan-24 H59 0.020 -B12 plan-24 N59 0.020 -B12 plan-25 C60 0.020 +B12 plan-24 C60 0.020 +B12 plan-24 C61 0.020 +B12 plan-24 N62 0.020 +B12 plan-24 O63 0.020 B12 plan-25 C61 0.020 +B12 plan-25 H621 0.020 +B12 plan-25 H622 0.020 B12 plan-25 N62 0.020 -B12 plan-25 O63 0.020 -B12 plan-26 C61 0.020 -B12 plan-26 H621 0.020 -B12 plan-26 H622 0.020 -B12 plan-26 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B12 ring-1 N21 NO +B12 ring-1 C1 NO +B12 ring-1 C2 NO +B12 ring-1 C3 NO +B12 ring-1 C4 NO +B12 ring-2 N22 NO +B12 ring-2 C6 NO +B12 ring-2 C7 NO +B12 ring-2 C8 NO +B12 ring-2 C9 NO +B12 ring-3 N23 NO +B12 ring-3 C11 NO +B12 ring-3 C12 NO +B12 ring-3 C13 NO +B12 ring-3 C14 NO +B12 ring-4 N24 NO +B12 ring-4 C16 NO +B12 ring-4 C17 NO +B12 ring-4 C18 NO +B12 ring-4 C19 NO +B12 ring-5 C3R NO +B12 ring-5 C2R NO +B12 ring-5 C1R NO +B12 ring-5 O6R NO +B12 ring-5 C4R NO +B12 ring-6 N1B YES +B12 ring-6 C8B YES +B12 ring-6 C2B YES +B12 ring-6 N3B YES +B12 ring-6 C9B YES +B12 ring-7 C8B YES +B12 ring-7 C9B YES +B12 ring-7 C4B YES +B12 ring-7 C5B YES +B12 ring-7 C6B YES +B12 ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B12 acedrg 290 "dictionary generator" +B12 acedrg_database 12 "data source" +B12 rdkit 2019.09.1 "Chemoinformatics tool" +B12 servalcat 0.4.62 'optimization tool' loop_ _pdbx_chem_comp_description_generator.comp_id _pdbx_chem_comp_description_generator.program_name _pdbx_chem_comp_description_generator.program_version _pdbx_chem_comp_description_generator.descriptor -B12 acedrg 277 "dictionary generator" -B12 acedrg_database 12 "data source" -B12 rdkit 2019.09.1 "Chemoinformatics tool" -B12 refmac5 5.8.0425 "optimization tool" -B12 servalcat 0.4.50 'optimization tool' +B12 servalcat 0.4.62 'optimization tool' diff --git a/b/B13.cif b/b/B13.cif index 38a7baf261..4205a09d7d 100644 --- a/b/B13.cif +++ b/b/B13.cif @@ -7,195 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B13 B13 '5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE' NON-POLYMER 177 90 . +B13 B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE NON-POLYMER 173 89 . data_comp_B13 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B13 O39 O O 0.000 0.000 0.000 0.000 -B13 C38 C C 0.000 0.530 0.460 -1.032 -B13 N40 N NH2 0.000 1.446 -0.222 -1.669 -B13 H402 H H 0.000 1.863 0.162 -2.499 -B13 H401 H H 0.000 1.724 -1.124 -1.321 -B13 C37 C CH2 0.000 0.083 1.812 -1.492 -B13 H371 H H 0.000 -0.680 2.087 -0.761 -B13 H372 H H 0.000 -0.392 1.608 -2.453 -B13 C7 C CT 0.000 1.116 3.002 -1.653 -B13 C36 C CH3 0.000 2.241 2.779 -0.561 -B13 H363 H H 0.000 3.187 2.646 -1.029 -B13 H362 H H 0.000 2.296 3.622 0.086 -B13 H361 H H 0.000 2.022 1.915 0.020 -B13 C6 C C 0.000 0.175 4.262 -1.800 -B13 C5 C C 0.000 -0.269 5.051 -0.796 -B13 C35 C CH3 0.000 -0.014 4.750 0.711 -B13 H353 H H 0.000 0.570 5.526 1.146 -B13 H352 H H 0.000 -0.938 4.684 1.233 -B13 H351 H H 0.000 0.507 3.829 0.818 -B13 N22 N N 0.000 -0.172 4.426 -3.162 -B13 CO CO CO 0.000 -1.390 5.621 -3.933 -B13 N21 N N 0.000 -1.539 6.473 -2.309 -B13 C4 C CH1 0.000 -1.063 6.216 -1.105 -B13 H4 H H 0.000 -0.153 6.789 -1.333 -B13 C3 C CH1 0.000 -1.481 7.262 -0.082 -B13 H3 H H 0.000 -1.864 6.720 0.795 -B13 C30 C CH2 0.000 -0.329 8.206 0.425 -B13 H301 H H 0.000 -0.457 9.190 -0.032 -B13 H302 H H 0.000 0.630 7.784 0.116 -B13 C31 C CH2 0.000 -0.361 8.341 1.932 -B13 H311 H H 0.000 -0.029 7.389 2.352 -B13 H312 H H 0.000 -1.398 8.522 2.221 -B13 C32 C C 0.000 0.491 9.429 2.444 -B13 O34 O O 0.000 1.268 8.967 3.296 -B13 N33 N NH2 0.000 0.398 10.686 2.036 -B13 H332 H H 0.000 1.010 11.387 2.425 -B13 H331 H H 0.000 -0.285 10.937 1.338 -B13 C2 C CT 0.000 -2.715 7.936 -0.782 -B13 C25 C CH3 0.000 -2.987 9.457 -0.397 -B13 H253 H H 0.000 -2.265 10.089 -0.857 -B13 H252 H H 0.000 -3.956 9.753 -0.724 -B13 H251 H H 0.000 -2.929 9.586 0.658 -B13 C26 C CH2 0.000 -3.981 7.058 -0.426 -B13 H261 H H 0.000 -3.677 6.026 -0.612 -B13 H262 H H 0.000 -4.745 7.347 -1.150 -B13 C27 C C 0.000 -4.542 7.175 0.979 -B13 O28 O O 0.000 -3.819 6.926 1.971 -B13 N29 N NH2 0.000 -5.805 7.533 1.116 -B13 H292 H H 0.000 -6.204 7.619 2.038 -B13 H291 H H 0.000 -6.364 7.719 0.299 -B13 C1 C CT 0.000 -2.368 7.717 -2.326 -B13 C20 C CH3 0.000 -1.420 8.838 -2.998 -B13 H203 H H 0.000 -1.445 8.760 -4.061 -B13 H202 H H 0.000 -1.746 9.815 -2.724 -B13 H201 H H 0.000 -0.412 8.716 -2.674 -B13 C8 C CH1 0.000 1.631 2.853 -3.115 -B13 H8 H H 0.000 1.766 1.803 -3.409 -B13 C41 C CH2 0.000 2.944 3.694 -3.272 -B13 H411 H H 0.000 3.407 3.621 -2.285 -B13 H412 H H 0.000 2.575 4.710 -3.425 -B13 C42 C CH2 0.000 3.971 3.360 -4.341 -B13 H421 H H 0.000 3.477 3.189 -5.299 -B13 H422 H H 0.000 4.534 2.468 -4.059 -B13 C43 C C 0.000 4.928 4.553 -4.462 -B13 O44 O O 0.000 4.532 5.698 -4.767 -B13 N45 N NH2 0.000 6.178 4.266 -4.243 -B13 H452 H H 0.000 6.435 3.322 -4.016 -B13 H451 H H 0.000 6.869 4.992 -4.303 -B13 C9 C C 0.000 0.512 3.529 -3.878 -B13 C10 C C1 0.000 0.292 3.186 -5.177 -B13 H10 H H 0.000 0.882 2.377 -5.572 -B13 C11 C CH1 0.000 -0.603 3.769 -6.026 -B13 H11 H H 0.000 0.178 4.438 -6.413 -B13 N23 N N 0.000 -1.377 4.842 -5.685 -B13 C12 C CT 0.000 -0.870 3.230 -7.441 -B13 C46 C CH3 0.000 -1.854 1.993 -7.370 -B13 H463 H H 0.000 -1.408 1.144 -7.829 -B13 H462 H H 0.000 -2.075 1.758 -6.357 -B13 H461 H H 0.000 -2.762 2.218 -7.876 -B13 C47 C CH3 0.000 0.379 2.673 -8.231 -B13 H473 H H 0.000 1.279 2.959 -7.742 -B13 H472 H H 0.000 0.338 1.611 -8.279 -B13 H471 H H 0.000 0.389 3.060 -9.221 -B13 C13 C CH1 0.000 -1.661 4.414 -8.009 -B13 H13 H H 0.000 -2.528 4.044 -8.575 -B13 C48 C CH2 0.000 -0.792 5.341 -8.920 -B13 H481 H H 0.000 0.203 4.891 -8.942 -B13 H482 H H 0.000 -0.742 6.304 -8.406 -B13 C49 C CH2 0.000 -1.294 5.551 -10.359 -B13 H491 H H 0.000 -2.222 6.127 -10.337 -B13 H492 H H 0.000 -1.481 4.580 -10.821 -B13 C50 C C 0.000 -0.247 6.305 -11.163 -B13 O51 O O 0.000 -0.052 7.519 -11.004 -B13 N52 N NH2 0.000 0.416 5.618 -12.050 -B13 H522 H H 0.000 1.118 6.074 -12.605 -B13 H521 H H 0.000 0.217 4.640 -12.168 -B13 C14 C C 0.000 -2.147 5.221 -6.777 -B13 C15 C C 0.000 -3.187 6.154 -6.768 -B13 C53 C CH3 0.000 -4.002 6.425 -8.014 -B13 H533 H H 0.000 -3.353 6.609 -8.832 -B13 H532 H H 0.000 -4.610 5.584 -8.232 -B13 H531 H H 0.000 -4.619 7.273 -7.859 -B13 C16 C CH1 0.000 -3.495 6.838 -5.555 -B13 H16 H H 0.000 -2.859 7.682 -5.855 -B13 N24 N NT 0.000 -2.786 6.677 -4.452 -B13 C19 C CH1 0.000 -3.468 7.327 -3.306 -B13 H19 H H 0.000 -4.113 6.581 -2.820 -B13 C18 C CH1 0.000 -4.372 8.412 -3.942 -B13 H18 H H 0.000 -3.710 9.267 -4.141 -B13 C60 C CH2 0.000 -5.513 8.969 -3.054 -B13 H601 H H 0.000 -5.566 8.240 -2.243 -B13 H602 H H 0.000 -6.391 8.864 -3.695 -B13 C61 C C 0.000 -5.475 10.324 -2.493 -B13 O63 O O 0.000 -6.073 10.603 -1.419 -B13 N62 N NH2 0.000 -4.774 11.202 -3.168 -B13 H622 H H 0.000 -4.307 10.921 -4.014 -B13 H621 H H 0.000 -4.709 12.149 -2.835 -B13 C17 C CT 0.000 -4.733 7.823 -5.350 -B13 C54 C CH3 0.000 -6.000 6.926 -5.310 -B13 H543 H H 0.000 -5.785 5.981 -5.742 -B13 H542 H H 0.000 -6.310 6.786 -4.305 -B13 H541 H H 0.000 -6.784 7.387 -5.856 -B13 C55 C CH2 0.000 -5.046 8.985 -6.399 -B13 H551 H H 0.000 -5.806 9.603 -5.917 -B13 H552 H H 0.000 -5.485 8.477 -7.260 -B13 C56 C CH2 0.000 -3.888 9.869 -6.862 -B13 H561 H H 0.000 -2.971 9.278 -6.913 -B13 H562 H H 0.000 -3.750 10.693 -6.160 -B13 C57 C C 0.000 -4.208 10.417 -8.222 -B13 O58 O O 0.000 -3.892 9.825 -9.263 -B13 N59 N NH1 0.000 -4.855 11.557 -8.233 -B13 HN59 H H 0.000 -5.089 12.022 -7.368 -B13 C1P C CH2 0.000 -5.233 12.148 -9.523 -B13 H1P1 H H 0.000 -6.180 12.672 -9.383 -B13 H1P2 H H 0.000 -5.372 11.332 -10.234 -B13 C2P C CH1 0.000 -4.198 13.109 -10.054 -B13 H2P H H 0.000 -3.352 12.568 -10.498 -B13 C3P C CH3 0.000 -4.861 14.000 -11.071 -B13 H3P3 H H 0.000 -4.128 14.377 -11.734 -B13 H3P2 H H 0.000 -5.577 13.440 -11.612 -B13 H3P1 H H 0.000 -5.337 14.803 -10.574 -B13 O3 O O2 0.000 -3.779 13.890 -8.970 -B13 P P P 0.000 -2.360 14.614 -8.828 -B13 O5 O OP -0.500 -2.325 15.367 -7.550 -B13 O4 O OP -0.500 -1.409 13.496 -9.038 -B13 O2 O O2 0.000 -2.398 15.654 -10.073 -B13 C3R C CH1 0.000 -3.111 16.902 -10.049 -B13 H3R H H 0.000 -4.120 16.789 -9.628 -B13 C2R C CH1 0.000 -2.405 18.071 -9.481 -B13 H2R H H 0.000 -3.191 18.836 -9.414 -B13 O7R O OH1 0.000 -1.819 18.108 -8.233 -B13 HO7R H H 0.000 -1.260 17.330 -8.128 -B13 C1R C CH1 0.000 -1.540 18.549 -10.681 -B13 H1R H H 0.000 -1.916 19.549 -10.936 -B13 O6R O O2 0.000 -1.838 17.720 -11.820 -B13 C4R C CH1 0.000 -3.154 17.294 -11.564 -B13 H4R H H 0.000 -2.939 16.266 -11.889 -B13 C5R C CH2 0.000 -4.102 17.393 -12.317 -B13 H5R H H 0.000 -4.752 16.545 -12.096 -B13 H1 H H 0.000 -3.697 17.288 -13.326 -B13 O8R O OH1 0.000 -4.923 18.720 -12.220 -B13 HO8R H H 0.000 -5.080 18.969 -11.288 -B13 N1B N NT 0.000 -0.056 18.733 -10.381 -B13 C8B C CR56 0.000 0.864 19.662 -10.745 -B13 C9B C CR56 0.000 2.125 19.014 -10.744 -B13 N3B N NRD5 0.000 1.936 17.681 -10.422 -B13 C2B C CR15 0.000 0.635 17.505 -10.233 -B13 H2B H H 0.000 0.167 16.557 -9.998 -B13 C7B C CR16 0.000 0.674 21.039 -11.016 -B13 H7B H H 0.000 -0.305 21.502 -10.986 -B13 C6B C CR16 0.000 1.815 21.754 -11.321 -B13 H6B H H 0.000 1.729 22.810 -11.544 -B13 C5B C CR6 0.000 3.130 21.131 -11.351 -B13 O5B O OH1 0.000 4.336 21.975 -11.692 -B13 HO5B H H 0.000 5.149 21.622 -11.276 -B13 C4B C CR16 0.000 3.292 19.762 -11.059 -B13 H4B H H 0.000 4.270 19.297 -11.075 +B13 CO CO CO CO 1.00 34.921 122.804 45.676 +B13 O5 O5 O O 0 36.105 128.539 41.349 +B13 P P P P 0 37.537 128.581 41.766 +B13 O4 O4 O OP -1 37.945 127.725 42.918 +B13 O2 O2 O O2 0 37.992 130.094 42.079 +B13 C3R C3R C CH1 0 37.580 131.197 41.272 +B13 C4R C4R C CH1 0 38.723 132.221 41.207 +B13 C5R C5R C CH2 0 39.011 132.860 39.862 +B13 O8R O8R O OH1 0 37.983 133.735 39.424 +B13 O6R O6R O O2 0 38.370 133.253 42.153 +B13 C1R C1R C CH1 0 37.064 133.063 42.702 +B13 N1B N1B N NR5 0 37.176 132.786 44.131 +B13 C2B C2B C CR15 0 38.138 132.062 44.755 +B13 N3B N3B N NRD5 0 37.974 131.986 46.054 +B13 C9B C9B C CR56 0 36.820 132.711 46.327 +B13 C4B C4B C CR16 0 36.169 132.969 47.536 +B13 C5B C5B C CR6 0 35.022 133.732 47.506 +B13 O5B O5B O OH1 0 34.402 133.972 48.705 +B13 C6B C6B C CR16 0 34.518 134.236 46.297 +B13 C7B C7B C CR16 0 35.151 133.987 45.101 +B13 C8B C8B C CR56 0 36.312 133.217 45.123 +B13 C2R C2R C CH1 0 36.392 131.974 41.872 +B13 O7R O7R O OH1 0 35.545 131.140 42.640 +B13 O3 O3 O O2 0 38.412 128.290 40.472 +B13 C2P C2P C CH1 0 39.819 127.926 40.538 +B13 C3P C3P C CH3 0 40.622 128.960 39.779 +B13 C1P C1P C CH2 0 39.938 126.498 40.009 +B13 N59 N59 N NH1 0 39.095 125.525 40.701 +B13 C57 C57 C C 0 39.454 124.291 41.103 +B13 O58 O58 O O 0 40.565 123.801 40.854 +B13 C56 C56 C CH2 0 38.460 123.489 41.916 +B13 C55 C55 C CH2 0 37.454 122.687 41.068 +B13 C17 C17 C CT 0 36.037 122.392 41.650 +B13 C54 C54 C CH3 0 35.399 121.245 40.810 +B13 C18 C18 C CH1 0 35.144 123.704 41.671 +B13 C60 C60 C CH2 0 34.269 124.020 40.423 +B13 C61 C61 C C 0 34.125 125.472 39.981 +B13 N62 N62 N NH2 0 35.222 126.119 39.589 +B13 O63 O63 O O 0 33.010 126.002 39.932 +B13 C19 C19 C CH1 0 34.423 123.669 43.056 +B13 C1 C1 C CT 0 34.243 124.925 43.947 +B13 C2 C2 C CT 0 32.955 125.940 43.819 +B13 C3 C3 C CH1 0 32.473 126.084 45.321 +B13 C4 C4 C CR5 0 32.858 124.712 45.858 +B13 C5 C5 C C 0 32.281 123.935 46.834 +B13 C35 C35 C CH3 0 30.805 123.568 46.723 +B13 C30 C30 C CH2 0 32.965 127.214 46.280 +B13 C31 C31 C CH2 0 32.043 128.433 46.453 +B13 C32 C32 C C 0 32.761 129.768 46.532 +B13 N33 N33 N NH2 0 32.934 130.462 45.413 +B13 O34 O34 O O 0 33.163 130.181 47.625 +B13 C26 C26 C CH2 0 31.736 125.340 43.010 +B13 C27 C27 C C 0 30.531 126.222 42.697 +B13 N29 N29 N NH2 0 30.417 126.756 41.480 +B13 O28 O28 O O 0 29.655 126.400 43.551 +B13 C25 C25 C CH3 0 33.347 127.274 43.142 +B13 C20 C20 C CH3 0 35.608 125.513 44.345 +B13 N21 N21 N NRD5 0 33.886 124.249 45.218 +B13 N24 N24 N NRD5 -1 35.207 122.655 43.811 +B13 C16 C16 C CR5 0 36.070 121.951 43.135 +B13 C15 C15 C C 0 36.799 120.983 43.883 +B13 C53 C53 C CH3 0 37.052 119.591 43.311 +B13 C14 C14 C CR5 0 37.223 121.228 45.189 +B13 N23 N23 N NRD5 0 36.401 121.759 46.124 +B13 C13 C13 C CH1 0 38.579 120.927 45.833 +B13 C48 C48 C CH2 0 39.569 122.061 45.448 +B13 C49 C49 C CH2 0 40.984 121.615 45.043 +B13 C50 C50 C C 0 42.090 122.564 45.466 +B13 N52 N52 N NH2 0 42.648 122.389 46.659 +B13 O51 O51 O O 0 42.448 123.467 44.702 +B13 C12 C12 C CT 0 38.158 120.601 47.302 +B13 C46 C46 C CH3 0 37.943 119.081 47.491 +B13 C47 C47 C CH3 0 39.107 121.104 48.417 +B13 C11 C11 C CR5 0 36.801 121.316 47.347 +B13 C10 C10 C C1 0 36.015 121.531 48.483 +B13 C9 C9 C CR5 0 34.916 122.370 48.566 +B13 N22 N22 N NRD5 0 34.259 122.783 47.466 +B13 C8 C8 C CH1 0 34.351 122.986 49.838 +B13 C41 C41 C CH2 0 35.298 124.116 50.338 +B13 C42 C42 C CH2 0 36.412 123.681 51.301 +B13 C43 C43 C C 0 37.163 124.844 51.921 +B13 N45 N45 N NH2 0 36.789 125.277 53.119 +B13 O44 O44 O O 0 38.100 125.362 51.303 +B13 C7 C7 C CT 0 32.888 123.313 49.355 +B13 C6 C6 C CR5 0 33.081 123.375 47.826 +B13 C36 C36 C CH3 0 32.303 124.645 49.879 +B13 C37 C37 C CH2 0 31.941 122.115 49.743 +B13 C38 C38 C C 0 31.733 121.744 51.205 +B13 O39 O39 O O 0 30.919 122.381 51.884 +B13 N40 N40 N NH2 0 32.415 120.723 51.724 +B13 H3R H3R H H 0 37.331 130.885 40.369 +B13 H4R H4R H H 0 39.555 131.783 41.521 +B13 H1 H1 H H 0 39.143 132.159 39.190 +B13 H5R H5R H H 0 39.850 133.361 39.925 +B13 HO8R HO8R H H 0 38.199 134.059 38.673 +B13 H1R H1R H H 0 36.560 133.911 42.578 +B13 H2B H2B H H 0 38.846 131.660 44.289 +B13 H4B H4B H H 0 36.510 132.628 48.353 +B13 HO5B HO5B H H 0 33.699 134.453 48.591 +B13 H6B H6B H H 0 33.733 134.754 46.303 +B13 H7B H7B H H 0 34.804 134.330 44.297 +B13 H2R H2R H H 0 35.884 132.390 41.129 +B13 HO7R HO7R H H 0 34.835 131.543 42.842 +B13 H2P H2P H H 0 40.125 127.908 41.484 +B13 H3P1 H3P1 H H 0 41.566 128.729 39.812 +B13 H3P2 H3P2 H H 0 40.489 129.833 40.184 +B13 H3P3 H3P3 H H 0 40.327 128.986 38.852 +B13 H1P1 H1P1 H H 0 40.880 126.216 40.082 +B13 H1P2 H1P2 H H 0 39.696 126.493 39.052 +B13 HN59 HN59 H H 0 38.268 125.760 40.879 +B13 H561 H561 H H 0 37.983 124.088 42.507 +B13 H562 H562 H H 0 38.951 122.870 42.471 +B13 H551 H551 H H 0 37.882 121.832 40.859 +B13 H552 H552 H H 0 37.341 123.159 40.217 +B13 H541 H541 H H 0 34.498 121.056 41.139 +B13 H542 H542 H H 0 35.936 120.443 40.884 +B13 H543 H543 H H 0 35.356 121.491 39.869 +B13 H18 H18 H H 0 35.766 124.475 41.748 +B13 H601 H601 H H 0 33.374 123.661 40.574 +B13 H602 H602 H H 0 34.633 123.545 39.660 +B13 H621 H621 H H 0 35.164 126.962 39.318 +B13 H622 H622 H H 0 36.017 125.721 39.598 +B13 H19 H19 H H 0 33.525 123.293 42.903 +B13 H3 H3 H H 0 31.490 126.102 45.326 +B13 H351 H351 H H 0 30.458 123.848 45.862 +B13 H352 H352 H H 0 30.310 124.011 47.430 +B13 H353 H353 H H 0 30.705 122.608 46.813 +B13 H301 H301 H H 0 33.843 127.531 45.974 +B13 H302 H302 H H 0 33.103 126.819 47.173 +B13 H311 H311 H H 0 31.530 128.314 47.266 +B13 H312 H312 H H 0 31.416 128.465 45.715 +B13 H331 H331 H H 0 33.350 131.246 45.449 +B13 H332 H332 H H 0 32.646 130.165 44.625 +B13 H261 H261 H H 0 31.401 124.543 43.494 +B13 H262 H262 H H 0 32.079 125.010 42.145 +B13 H291 H291 H H 0 29.713 127.260 41.282 +B13 H292 H292 H H 0 31.044 126.623 40.863 +B13 H251 H251 H H 0 32.599 127.897 43.171 +B13 H252 H252 H H 0 33.596 127.114 42.217 +B13 H253 H253 H H 0 34.100 127.680 43.604 +B13 H201 H201 H H 0 35.490 126.210 45.009 +B13 H202 H202 H H 0 36.044 125.901 43.563 +B13 H203 H203 H H 0 36.187 124.823 44.725 +B13 H531 H531 H H 0 36.264 119.282 42.839 +B13 H532 H532 H H 0 37.250 118.969 44.028 +B13 H533 H533 H H 0 37.805 119.625 42.700 +B13 H13 H13 H H 0 38.906 120.092 45.406 +B13 H481 H481 H H 0 39.644 122.692 46.197 +B13 H482 H482 H H 0 39.190 122.562 44.699 +B13 H491 H491 H H 0 41.012 121.522 44.080 +B13 H492 H492 H H 0 41.168 120.744 45.426 +B13 H521 H521 H H 0 43.297 122.935 46.918 +B13 H522 H522 H H 0 42.389 121.738 47.208 +B13 H461 H461 H H 0 38.794 118.609 47.386 +B13 H462 H462 H H 0 37.308 118.752 46.824 +B13 H463 H463 H H 0 37.584 118.906 48.384 +B13 H471 H471 H H 0 38.794 120.791 49.290 +B13 H472 H472 H H 0 39.118 122.080 48.420 +B13 H473 H473 H H 0 40.012 120.770 48.257 +B13 H10 H10 H H 0 36.311 121.147 49.292 +B13 H8 H8 H H 0 34.342 122.263 50.517 +B13 H411 H411 H H 0 34.770 124.802 50.796 +B13 H412 H412 H H 0 35.717 124.545 49.556 +B13 H421 H421 H H 0 37.041 123.125 50.819 +B13 H422 H422 H H 0 36.026 123.144 52.010 +B13 H451 H451 H H 0 37.225 125.957 53.489 +B13 H452 H452 H H 0 36.114 124.908 53.565 +B13 H361 H361 H H 0 32.333 124.658 50.856 +B13 H362 H362 H H 0 31.375 124.733 49.586 +B13 H363 H363 H H 0 32.818 125.395 49.526 +B13 H371 H371 H H 0 32.264 121.324 49.281 +B13 H372 H372 H H 0 31.064 122.303 49.375 +B13 H401 H401 H H 0 32.294 120.496 52.573 +B13 H402 H402 H H 0 32.997 120.267 51.229 loop_ _chem_comp_tree.comp_id @@ -203,391 +202,567 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B13 O39 n/a C38 START -B13 C38 O39 C37 . -B13 N40 C38 H401 . -B13 H402 N40 . . -B13 H401 N40 . . -B13 C37 C38 C7 . -B13 H371 C37 . . -B13 H372 C37 . . -B13 C7 C37 C8 . -B13 C36 C7 H361 . -B13 H363 C36 . . -B13 H362 C36 . . -B13 H361 C36 . . -B13 C6 C7 N22 . -B13 C5 C6 C35 . -B13 C35 C5 H351 . -B13 H353 C35 . . -B13 H352 C35 . . -B13 H351 C35 . . -B13 N22 C6 CO . -B13 CO N22 N21 . -B13 N21 CO C1 . -B13 C4 N21 C3 . -B13 H4 C4 . . -B13 C3 C4 C2 . -B13 H3 C3 . . -B13 C30 C3 C31 . -B13 H301 C30 . . -B13 H302 C30 . . -B13 C31 C30 C32 . -B13 H311 C31 . . -B13 H312 C31 . . -B13 C32 C31 N33 . -B13 O34 C32 . . -B13 N33 C32 H331 . -B13 H332 N33 . . -B13 H331 N33 . . -B13 C2 C3 C26 . -B13 C25 C2 H251 . -B13 H253 C25 . . -B13 H252 C25 . . -B13 H251 C25 . . -B13 C26 C2 C27 . -B13 H261 C26 . . -B13 H262 C26 . . -B13 C27 C26 N29 . -B13 O28 C27 . . -B13 N29 C27 H291 . -B13 H292 N29 . . -B13 H291 N29 . . -B13 C1 N21 C20 . -B13 C20 C1 H201 . -B13 H203 C20 . . -B13 H202 C20 . . -B13 H201 C20 . . -B13 C8 C7 C9 . -B13 H8 C8 . . -B13 C41 C8 C42 . -B13 H411 C41 . . -B13 H412 C41 . . -B13 C42 C41 C43 . -B13 H421 C42 . . -B13 H422 C42 . . -B13 C43 C42 N45 . -B13 O44 C43 . . -B13 N45 C43 H451 . -B13 H452 N45 . . -B13 H451 N45 . . -B13 C9 C8 C10 . -B13 C10 C9 C11 . -B13 H10 C10 . . -B13 C11 C10 C12 . -B13 H11 C11 . . -B13 N23 C11 . . -B13 C12 C11 C13 . -B13 C46 C12 H461 . -B13 H463 C46 . . -B13 H462 C46 . . -B13 H461 C46 . . -B13 C47 C12 H471 . -B13 H473 C47 . . -B13 H472 C47 . . -B13 H471 C47 . . -B13 C13 C12 C14 . -B13 H13 C13 . . -B13 C48 C13 C49 . -B13 H481 C48 . . -B13 H482 C48 . . -B13 C49 C48 C50 . -B13 H491 C49 . . -B13 H492 C49 . . -B13 C50 C49 N52 . -B13 O51 C50 . . -B13 N52 C50 H521 . -B13 H522 N52 . . -B13 H521 N52 . . -B13 C14 C13 C15 . -B13 C15 C14 C16 . -B13 C53 C15 H531 . -B13 H533 C53 . . -B13 H532 C53 . . -B13 H531 C53 . . -B13 C16 C15 C17 . -B13 H16 C16 . . -B13 N24 C16 C19 . -B13 C19 N24 C18 . -B13 H19 C19 . . -B13 C18 C19 C60 . -B13 H18 C18 . . -B13 C60 C18 C61 . -B13 H601 C60 . . -B13 H602 C60 . . -B13 C61 C60 N62 . -B13 O63 C61 . . -B13 N62 C61 H621 . -B13 H622 N62 . . -B13 H621 N62 . . -B13 C17 C16 C55 . -B13 C54 C17 H541 . -B13 H543 C54 . . -B13 H542 C54 . . -B13 H541 C54 . . -B13 C55 C17 C56 . -B13 H551 C55 . . -B13 H552 C55 . . -B13 C56 C55 C57 . -B13 H561 C56 . . -B13 H562 C56 . . -B13 C57 C56 N59 . -B13 O58 C57 . . -B13 N59 C57 C1P . -B13 HN59 N59 . . -B13 C1P N59 C2P . -B13 H1P1 C1P . . -B13 H1P2 C1P . . -B13 C2P C1P O3 . -B13 H2P C2P . . -B13 C3P C2P H3P1 . -B13 H3P3 C3P . . -B13 H3P2 C3P . . -B13 H3P1 C3P . . -B13 O3 C2P P . -B13 P O3 O2 . -B13 O5 P . . -B13 O4 P . . -B13 O2 P C3R . -B13 C3R O2 C2R . -B13 H3R C3R . . -B13 C2R C3R C1R . -B13 H2R C2R . . -B13 O7R C2R HO7R . -B13 HO7R O7R . . -B13 C1R C2R N1B . -B13 H1R C1R . . -B13 O6R C1R C4R . -B13 C4R O6R C5R . -B13 H4R C4R . . -B13 C5R C4R O8R . -B13 H5R C5R . . -B13 H1 C5R . . -B13 O8R C5R HO8R . -B13 HO8R O8R . . -B13 N1B C1R C8B . -B13 C8B N1B C7B . -B13 C9B C8B N3B . -B13 N3B C9B C2B . -B13 C2B N3B H2B . -B13 H2B C2B . . -B13 C7B C8B C6B . -B13 H7B C7B . . -B13 C6B C7B C5B . -B13 H6B C6B . . -B13 C5B C6B C4B . -B13 O5B C5B HO5B . -B13 HO5B O5B . . -B13 C4B C5B H4B . -B13 H4B C4B . END -B13 C3R C4R . ADD -B13 N1B C2B . ADD -B13 C9B C4B . ADD -B13 C17 C18 . ADD -B13 C19 C1 . ADD -B13 C1 C2 . ADD -B13 C4 C5 . ADD -B13 N24 CO . ADD -B13 CO N23 . ADD -B13 C14 N23 . ADD -B13 C9 N22 . ADD +B13 O39 n/a C38 START +B13 C38 O39 C37 . +B13 N40 C38 H401 . +B13 H402 N40 . . +B13 H401 N40 . . +B13 C37 C38 C7 . +B13 H371 C37 . . +B13 H372 C37 . . +B13 C7 C37 C8 . +B13 C36 C7 H361 . +B13 H363 C36 . . +B13 H362 C36 . . +B13 H361 C36 . . +B13 C6 C7 N22 . +B13 C5 C6 C35 . +B13 C35 C5 H351 . +B13 H353 C35 . . +B13 H352 C35 . . +B13 H351 C35 . . +B13 N22 C6 CO . +B13 CO N22 N21 . +B13 N21 CO C1 . +B13 C4 N21 C3 . +B13 H4 C4 . . +B13 C3 C4 C2 . +B13 H3 C3 . . +B13 C30 C3 C31 . +B13 H301 C30 . . +B13 H302 C30 . . +B13 C31 C30 C32 . +B13 H311 C31 . . +B13 H312 C31 . . +B13 C32 C31 N33 . +B13 O34 C32 . . +B13 N33 C32 H331 . +B13 H332 N33 . . +B13 H331 N33 . . +B13 C2 C3 C26 . +B13 C25 C2 H251 . +B13 H253 C25 . . +B13 H252 C25 . . +B13 H251 C25 . . +B13 C26 C2 C27 . +B13 H261 C26 . . +B13 H262 C26 . . +B13 C27 C26 N29 . +B13 O28 C27 . . +B13 N29 C27 H291 . +B13 H292 N29 . . +B13 H291 N29 . . +B13 C1 N21 C20 . +B13 C20 C1 H201 . +B13 H203 C20 . . +B13 H202 C20 . . +B13 H201 C20 . . +B13 C8 C7 C9 . +B13 H8 C8 . . +B13 C41 C8 C42 . +B13 H411 C41 . . +B13 H412 C41 . . +B13 C42 C41 C43 . +B13 H421 C42 . . +B13 H422 C42 . . +B13 C43 C42 N45 . +B13 O44 C43 . . +B13 N45 C43 H451 . +B13 H452 N45 . . +B13 H451 N45 . . +B13 C9 C8 C10 . +B13 C10 C9 C11 . +B13 H10 C10 . . +B13 C11 C10 C12 . +B13 H11 C11 . . +B13 N23 C11 . . +B13 C12 C11 C13 . +B13 C46 C12 H461 . +B13 H463 C46 . . +B13 H462 C46 . . +B13 H461 C46 . . +B13 C47 C12 H471 . +B13 H473 C47 . . +B13 H472 C47 . . +B13 H471 C47 . . +B13 C13 C12 C14 . +B13 H13 C13 . . +B13 C48 C13 C49 . +B13 H481 C48 . . +B13 H482 C48 . . +B13 C49 C48 C50 . +B13 H491 C49 . . +B13 H492 C49 . . +B13 C50 C49 N52 . +B13 O51 C50 . . +B13 N52 C50 H521 . +B13 H522 N52 . . +B13 H521 N52 . . +B13 C14 C13 C15 . +B13 C15 C14 C16 . +B13 C53 C15 H531 . +B13 H533 C53 . . +B13 H532 C53 . . +B13 H531 C53 . . +B13 C16 C15 C17 . +B13 H16 C16 . . +B13 N24 C16 C19 . +B13 C19 N24 C18 . +B13 H19 C19 . . +B13 C18 C19 C60 . +B13 H18 C18 . . +B13 C60 C18 C61 . +B13 H601 C60 . . +B13 H602 C60 . . +B13 C61 C60 N62 . +B13 O63 C61 . . +B13 N62 C61 H621 . +B13 H622 N62 . . +B13 H621 N62 . . +B13 C17 C16 C55 . +B13 C54 C17 H541 . +B13 H543 C54 . . +B13 H542 C54 . . +B13 H541 C54 . . +B13 C55 C17 C56 . +B13 H551 C55 . . +B13 H552 C55 . . +B13 C56 C55 C57 . +B13 H561 C56 . . +B13 H562 C56 . . +B13 C57 C56 N59 . +B13 O58 C57 . . +B13 N59 C57 C1P . +B13 HN59 N59 . . +B13 C1P N59 C2P . +B13 H1P1 C1P . . +B13 H1P2 C1P . . +B13 C2P C1P O3 . +B13 H2P C2P . . +B13 C3P C2P H3P1 . +B13 H3P3 C3P . . +B13 H3P2 C3P . . +B13 H3P1 C3P . . +B13 O3 C2P P . +B13 P O3 O2 . +B13 O5 P . . +B13 O4 P . . +B13 O2 P C3R . +B13 C3R O2 C2R . +B13 H3R C3R . . +B13 C2R C3R C1R . +B13 H2R C2R . . +B13 O7R C2R HO7R . +B13 HO7R O7R . . +B13 C1R C2R N1B . +B13 H1R C1R . . +B13 O6R C1R C4R . +B13 C4R O6R C5R . +B13 H4R C4R . . +B13 C5R C4R O8R . +B13 H5R C5R . . +B13 H1 C5R . . +B13 O8R C5R HO8R . +B13 HO8R O8R . . +B13 N1B C1R C8B . +B13 C8B N1B C7B . +B13 C9B C8B N3B . +B13 N3B C9B C2B . +B13 C2B N3B H2B . +B13 H2B C2B . . +B13 C7B C8B C6B . +B13 H7B C7B . . +B13 C6B C7B C5B . +B13 H6B C6B . . +B13 C5B C6B C4B . +B13 O5B C5B HO5B . +B13 HO5B O5B . . +B13 C4B C5B H4B . +B13 H4B C4B . END +B13 C3R C4R . ADD +B13 N1B C2B . ADD +B13 C9B C4B . ADD +B13 C17 C18 . ADD +B13 C19 C1 . ADD +B13 C1 C2 . ADD +B13 C4 C5 . ADD +B13 N24 CO . ADD +B13 CO N23 . ADD +B13 C14 N23 . ADD +B13 C9 N22 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B13 O5 O(PO3) +B13 P P(OC[5])(OC)(O)2 +B13 O4 O(PO3) +B13 O2 O(C[5]C[5]2H)(PO3) +B13 C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +B13 C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +B13 C5R C(C[5]C[5]O[5]H)(OH)(H)2 +B13 O8R O(CC[5]HH)(H) +B13 O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B13 C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +B13 N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +B13 C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +B13 N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +B13 C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +B13 C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>} +B13 C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|N<2>} +B13 O5B O(C[6a]C[6a]2)(H) +B13 C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +B13 C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +B13 C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>} +B13 C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +B13 O7R O(C[5]C[5]2H)(H) +B13 O3 O(CCCH)(PO3) +B13 C2P C(CHHN)(CH3)(OP)(H) +B13 C3P C(CCHO)(H)3 +B13 C1P C(CCHO)(NCH)(H)2 +B13 N59 N(CCHH)(CCO)(H) +B13 C57 C(CCHH)(NCH)(O) +B13 O58 O(CCN) +B13 C56 C(CC[5]HH)(CNO)(H)2 +B13 C55 C(C[5]C[5]2C)(CCHH)(H)2 +B13 C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +B13 C54 C(C[5]C[5]2C)(H)3 +B13 C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +B13 C60 C(C[5]C[5]2H)(CNO)(H)2 +B13 C61 C(CC[5]HH)(NHH)(O) +B13 N62 N(CCO)(H)2 +B13 O63 O(CCN) +B13 C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +B13 C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +B13 C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +B13 C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +B13 C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +B13 C5 C(C[5]C[5]N[5])2(CH3) +B13 C35 C(CC[5]2)(H)3 +B13 C30 C(C[5]C[5]2H)(CCHH)(H)2 +B13 C31 C(CC[5]HH)(CNO)(H)2 +B13 C32 C(CCHH)(NHH)(O) +B13 N33 N(CCO)(H)2 +B13 O34 O(CCN) +B13 C26 C(C[5]C[5]2C)(CNO)(H)2 +B13 C27 C(CC[5]HH)(NHH)(O) +B13 N29 N(CCO)(H)2 +B13 O28 O(CCN) +B13 C25 C(C[5]C[5]2C)(H)3 +B13 C20 C(C[5]C[5]2N[5])(H)3 +B13 N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +B13 N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +B13 C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +B13 C15 C(C[5]C[5]N[5])2(CH3) +B13 C53 C(CC[5]2)(H)3 +B13 C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +B13 N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B13 C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B13 C48 C(C[5]C[5]2H)(CCHH)(H)2 +B13 C49 C(CC[5]HH)(CNO)(H)2 +B13 C50 C(CCHH)(NHH)(O) +B13 N52 N(CCO)(H)2 +B13 O51 O(CCN) +B13 C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +B13 C46 C(C[5]C[5]2C)(H)3 +B13 C47 C(C[5]C[5]2C)(H)3 +B13 C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +B13 C10 C(C[5]C[5]N[5])2(H) +B13 C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +B13 N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B13 C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B13 C41 C(C[5]C[5]2H)(CCHH)(H)2 +B13 C42 C(CC[5]HH)(CNO)(H)2 +B13 C43 C(CCHH)(NHH)(O) +B13 N45 N(CCO)(H)2 +B13 O44 O(CCN) +B13 C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +B13 C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +B13 C36 C(C[5]C[5]2C)(H)3 +B13 C37 C(C[5]C[5]2C)(CNO)(H)2 +B13 C38 C(CC[5]HH)(NHH)(O) +B13 O39 O(CCN) +B13 N40 N(CCO)(H)2 +B13 H3R H(C[5]C[5]2O) +B13 H4R H(C[5]C[5]O[5]C) +B13 H1 H(CC[5]HO) +B13 H5R H(CC[5]HO) +B13 HO8R H(OC) +B13 H1R H(C[5]N[5a]C[5]O[5]) +B13 H2B H(C[5a]N[5a]2) +B13 H4B H(C[6a]C[5a,6a]C[6a]) +B13 HO5B H(OC[6a]) +B13 H6B H(C[6a]C[6a]2) +B13 H7B H(C[6a]C[5a,6a]C[6a]) +B13 H2R H(C[5]C[5]2O) +B13 HO7R H(OC[5]) +B13 H2P H(CCCO) +B13 H3P1 H(CCHH) +B13 H3P2 H(CCHH) +B13 H3P3 H(CCHH) +B13 H1P1 H(CCHN) +B13 H1P2 H(CCHN) +B13 HN59 H(NCC) +B13 H561 H(CCCH) +B13 H562 H(CCCH) +B13 H551 H(CC[5]CH) +B13 H552 H(CC[5]CH) +B13 H541 H(CC[5]HH) +B13 H542 H(CC[5]HH) +B13 H543 H(CC[5]HH) +B13 H18 H(C[5]C[5]2C) +B13 H601 H(CC[5]CH) +B13 H602 H(CC[5]CH) +B13 H621 H(NCH) +B13 H622 H(NCH) +B13 H19 H(C[5]C[5]2N[5]) +B13 H3 H(C[5]C[5]2C) +B13 H351 H(CCHH) +B13 H352 H(CCHH) +B13 H353 H(CCHH) +B13 H301 H(CC[5]CH) +B13 H302 H(CC[5]CH) +B13 H311 H(CCCH) +B13 H312 H(CCCH) +B13 H331 H(NCH) +B13 H332 H(NCH) +B13 H261 H(CC[5]CH) +B13 H262 H(CC[5]CH) +B13 H291 H(NCH) +B13 H292 H(NCH) +B13 H251 H(CC[5]HH) +B13 H252 H(CC[5]HH) +B13 H253 H(CC[5]HH) +B13 H201 H(CC[5]HH) +B13 H202 H(CC[5]HH) +B13 H203 H(CC[5]HH) +B13 H531 H(CCHH) +B13 H532 H(CCHH) +B13 H533 H(CCHH) +B13 H13 H(C[5]C[5]2C) +B13 H481 H(CC[5]CH) +B13 H482 H(CC[5]CH) +B13 H491 H(CCCH) +B13 H492 H(CCCH) +B13 H521 H(NCH) +B13 H522 H(NCH) +B13 H461 H(CC[5]HH) +B13 H462 H(CC[5]HH) +B13 H463 H(CC[5]HH) +B13 H471 H(CC[5]HH) +B13 H472 H(CC[5]HH) +B13 H473 H(CC[5]HH) +B13 H10 H(CC[5]2) +B13 H8 H(C[5]C[5]2C) +B13 H411 H(CC[5]CH) +B13 H412 H(CC[5]CH) +B13 H421 H(CCCH) +B13 H422 H(CCCH) +B13 H451 H(NCH) +B13 H452 H(NCH) +B13 H361 H(CC[5]HH) +B13 H362 H(CC[5]HH) +B13 H363 H(CC[5]HH) +B13 H371 H(CC[5]CH) +B13 H372 H(CC[5]CH) +B13 H401 H(NCH) +B13 H402 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B13 O5 P deloc 1.510 0.020 1.510 0.020 -B13 O2 P single 1.610 0.020 1.610 0.020 -B13 P O3 single 1.610 0.020 1.610 0.020 -B13 O4 P deloc 1.510 0.020 1.510 0.020 -B13 C3R O2 single 1.426 0.020 1.426 0.020 -B13 C3R C4R single 1.524 0.020 1.524 0.020 -B13 C2R C3R single 1.524 0.020 1.524 0.020 -B13 H3R C3R single 1.089 0.010 0.989 0.005 -B13 H4R C4R single 1.089 0.010 0.989 0.005 -B13 C5R C4R single 1.524 0.020 1.524 0.020 -B13 C4R O6R single 1.426 0.020 1.426 0.020 -B13 H1 C5R single 1.089 0.010 0.989 0.005 -B13 O8R C5R single 1.432 0.020 1.432 0.020 -B13 H5R C5R single 1.089 0.010 0.989 0.005 -B13 HO8R O8R single 0.970 0.012 0.839 0.014 -B13 O6R C1R single 1.426 0.020 1.426 0.020 -B13 N1B C1R single 1.469 0.020 1.469 0.020 -B13 C1R C2R single 1.524 0.020 1.524 0.020 -B13 H1R C1R single 1.089 0.010 0.989 0.005 -B13 C8B N1B single 1.405 0.020 1.405 0.020 -B13 N1B C2B single 1.455 0.020 1.455 0.020 -B13 C2B N3B double 1.350 0.020 1.350 0.020 -B13 H2B C2B single 1.082 0.013 0.975 0.010 -B13 N3B C9B single 1.350 0.020 1.350 0.020 -B13 C9B C8B double 1.490 0.020 1.490 0.020 -B13 C9B C4B single 1.390 0.020 1.390 0.020 -B13 C4B C5B double 1.390 0.020 1.390 0.020 -B13 H4B C4B single 1.082 0.013 0.975 0.010 -B13 C5B C6B single 1.390 0.020 1.390 0.020 -B13 O5B C5B single 1.362 0.020 1.362 0.020 -B13 HO5B O5B single 0.970 0.012 0.839 0.014 -B13 C6B C7B double 1.390 0.020 1.390 0.020 -B13 H6B C6B single 1.082 0.013 0.975 0.010 -B13 C7B C8B single 1.390 0.020 1.390 0.020 -B13 H7B C7B single 1.082 0.013 0.975 0.010 -B13 O7R C2R single 1.432 0.020 1.432 0.020 -B13 H2R C2R single 1.089 0.010 0.989 0.005 -B13 HO7R O7R single 0.970 0.012 0.839 0.014 -B13 O3 C2P single 1.426 0.020 1.426 0.020 -B13 C3P C2P single 1.524 0.020 1.524 0.020 -B13 C2P C1P single 1.524 0.020 1.524 0.020 -B13 H2P C2P single 1.089 0.010 0.989 0.005 -B13 H3P1 C3P single 1.089 0.010 0.989 0.005 -B13 H3P2 C3P single 1.089 0.010 0.989 0.005 -B13 H3P3 C3P single 1.089 0.010 0.989 0.005 -B13 C1P N59 single 1.450 0.020 1.450 0.020 -B13 H1P1 C1P single 1.089 0.010 0.989 0.005 -B13 H1P2 C1P single 1.089 0.010 0.989 0.005 -B13 N59 C57 single 1.330 0.020 1.330 0.020 -B13 HN59 N59 single 1.016 0.010 0.899 0.007 -B13 O58 C57 double 1.220 0.020 1.220 0.020 -B13 C57 C56 single 1.510 0.020 1.510 0.020 -B13 C56 C55 single 1.524 0.020 1.524 0.020 -B13 H561 C56 single 1.089 0.010 0.989 0.005 -B13 H562 C56 single 1.089 0.010 0.989 0.005 -B13 C55 C17 single 1.524 0.020 1.524 0.020 -B13 H551 C55 single 1.089 0.010 0.989 0.005 -B13 H552 C55 single 1.089 0.010 0.989 0.005 -B13 C54 C17 single 1.524 0.020 1.524 0.020 -B13 C17 C18 single 1.524 0.020 1.524 0.020 -B13 C17 C16 single 1.524 0.020 1.524 0.020 -B13 H541 C54 single 1.089 0.010 0.989 0.005 -B13 H542 C54 single 1.089 0.010 0.989 0.005 -B13 H543 C54 single 1.089 0.010 0.989 0.005 -B13 C60 C18 single 1.524 0.020 1.524 0.020 -B13 C18 C19 single 1.524 0.020 1.524 0.020 -B13 H18 C18 single 1.089 0.010 0.989 0.005 -B13 C61 C60 single 1.510 0.020 1.510 0.020 -B13 H601 C60 single 1.089 0.010 0.989 0.005 -B13 H602 C60 single 1.089 0.010 0.989 0.005 -B13 N62 C61 single 1.332 0.020 1.332 0.020 -B13 O63 C61 double 1.220 0.020 1.220 0.020 -B13 H621 N62 single 1.016 0.010 0.899 0.007 -B13 H622 N62 single 1.016 0.010 0.899 0.007 -B13 C19 N24 single 1.469 0.020 1.469 0.020 -B13 C19 C1 single 1.524 0.020 1.524 0.020 -B13 H19 C19 single 1.089 0.010 0.989 0.005 -B13 C20 C1 single 1.524 0.020 1.524 0.020 -B13 C1 C2 single 1.524 0.020 1.524 0.020 -B13 C1 N21 single 1.455 0.020 1.455 0.020 -B13 C25 C2 single 1.524 0.020 1.524 0.020 -B13 C26 C2 single 1.524 0.020 1.524 0.020 -B13 C2 C3 single 1.524 0.020 1.524 0.020 -B13 C30 C3 single 1.524 0.020 1.524 0.020 -B13 C3 C4 single 1.524 0.020 1.524 0.020 -B13 H3 C3 single 1.089 0.010 0.989 0.005 -B13 C4 N21 single 1.455 0.020 1.455 0.020 -B13 C4 C5 single 1.500 0.020 1.500 0.020 -B13 H4 C4 single 1.089 0.010 0.989 0.005 -B13 C5 C6 double 1.330 0.020 1.330 0.020 -B13 C35 C5 single 1.500 0.020 1.500 0.020 -B13 H351 C35 single 1.089 0.010 0.989 0.005 -B13 H352 C35 single 1.089 0.010 0.989 0.005 -B13 H353 C35 single 1.089 0.010 0.989 0.005 -B13 C31 C30 single 1.524 0.020 1.524 0.020 -B13 H301 C30 single 1.089 0.010 0.989 0.005 -B13 H302 C30 single 1.089 0.010 0.989 0.005 -B13 C32 C31 single 1.510 0.020 1.510 0.020 -B13 H311 C31 single 1.089 0.010 0.989 0.005 -B13 H312 C31 single 1.089 0.010 0.989 0.005 -B13 N33 C32 single 1.332 0.020 1.332 0.020 -B13 O34 C32 double 1.220 0.020 1.220 0.020 -B13 H331 N33 single 1.016 0.010 0.899 0.007 -B13 H332 N33 single 1.016 0.010 0.899 0.007 -B13 C27 C26 single 1.510 0.020 1.510 0.020 -B13 H261 C26 single 1.089 0.010 0.989 0.005 -B13 H262 C26 single 1.089 0.010 0.989 0.005 -B13 N29 C27 single 1.332 0.020 1.332 0.020 -B13 O28 C27 double 1.220 0.020 1.220 0.020 -B13 H291 N29 single 1.016 0.010 0.899 0.007 -B13 H292 N29 single 1.016 0.010 0.899 0.007 -B13 H251 C25 single 1.089 0.010 0.989 0.005 -B13 H252 C25 single 1.089 0.010 0.989 0.005 -B13 H253 C25 single 1.089 0.010 0.989 0.005 -B13 H201 C20 single 1.089 0.010 0.989 0.005 -B13 H202 C20 single 1.089 0.010 0.989 0.005 -B13 H203 C20 single 1.089 0.010 0.989 0.005 -B13 N21 CO single 1.810 0.020 1.810 0.020 -B13 N24 C16 single 1.469 0.020 1.469 0.020 -B13 N24 CO single 1.900 0.020 1.900 0.020 -B13 CO N23 single 1.810 0.020 1.810 0.020 -B13 CO N22 single 1.810 0.020 1.810 0.020 -B13 C16 C15 single 1.500 0.020 1.500 0.020 -B13 H16 C16 single 1.089 0.010 0.989 0.005 -B13 C53 C15 single 1.500 0.020 1.500 0.020 -B13 C15 C14 double 1.330 0.020 1.330 0.020 -B13 H531 C53 single 1.089 0.010 0.989 0.005 -B13 H532 C53 single 1.089 0.010 0.989 0.005 -B13 H533 C53 single 1.089 0.010 0.989 0.005 -B13 C14 C13 single 1.500 0.020 1.500 0.020 -B13 C14 N23 single 1.330 0.020 1.330 0.020 -B13 N23 C11 single 1.455 0.020 1.455 0.020 -B13 C48 C13 single 1.524 0.020 1.524 0.020 -B13 C13 C12 single 1.524 0.020 1.524 0.020 -B13 H13 C13 single 1.089 0.010 0.989 0.005 -B13 C49 C48 single 1.524 0.020 1.524 0.020 -B13 H481 C48 single 1.089 0.010 0.989 0.005 -B13 H482 C48 single 1.089 0.010 0.989 0.005 -B13 C50 C49 single 1.510 0.020 1.510 0.020 -B13 H491 C49 single 1.089 0.010 0.989 0.005 -B13 H492 C49 single 1.089 0.010 0.989 0.005 -B13 O51 C50 double 1.220 0.020 1.220 0.020 -B13 N52 C50 single 1.332 0.020 1.332 0.020 -B13 H521 N52 single 1.016 0.010 0.899 0.007 -B13 H522 N52 single 1.016 0.010 0.899 0.007 -B13 C47 C12 single 1.524 0.020 1.524 0.020 -B13 C12 C11 single 1.524 0.020 1.524 0.020 -B13 C46 C12 single 1.524 0.020 1.524 0.020 -B13 H461 C46 single 1.089 0.010 0.989 0.005 -B13 H462 C46 single 1.089 0.010 0.989 0.005 -B13 H463 C46 single 1.089 0.010 0.989 0.005 -B13 H471 C47 single 1.089 0.010 0.989 0.005 -B13 H472 C47 single 1.089 0.010 0.989 0.005 -B13 H473 C47 single 1.089 0.010 0.989 0.005 -B13 C11 C10 single 1.510 0.020 1.510 0.020 -B13 H11 C11 single 1.089 0.010 0.989 0.005 -B13 C10 C9 double 1.340 0.020 1.340 0.020 -B13 H10 C10 single 1.082 0.013 0.975 0.010 -B13 C9 N22 single 1.330 0.020 1.330 0.020 -B13 C9 C8 single 1.500 0.020 1.500 0.020 -B13 N22 C6 single 1.330 0.020 1.330 0.020 -B13 C41 C8 single 1.524 0.020 1.524 0.020 -B13 C8 C7 single 1.524 0.020 1.524 0.020 -B13 H8 C8 single 1.089 0.010 0.989 0.005 -B13 C42 C41 single 1.524 0.020 1.524 0.020 -B13 H411 C41 single 1.089 0.010 0.989 0.005 -B13 H412 C41 single 1.089 0.010 0.989 0.005 -B13 C43 C42 single 1.510 0.020 1.510 0.020 -B13 H421 C42 single 1.089 0.010 0.989 0.005 -B13 H422 C42 single 1.089 0.010 0.989 0.005 -B13 O44 C43 double 1.220 0.020 1.220 0.020 -B13 N45 C43 single 1.332 0.020 1.332 0.020 -B13 H451 N45 single 1.016 0.010 0.899 0.007 -B13 H452 N45 single 1.016 0.010 0.899 0.007 -B13 C6 C7 single 1.507 0.020 1.507 0.020 -B13 C7 C37 single 1.524 0.020 1.524 0.020 -B13 C36 C7 single 1.524 0.020 1.524 0.020 -B13 H361 C36 single 1.089 0.010 0.989 0.005 -B13 H362 C36 single 1.089 0.010 0.989 0.005 -B13 H363 C36 single 1.089 0.010 0.989 0.005 -B13 C37 C38 single 1.510 0.020 1.510 0.020 -B13 H371 C37 single 1.089 0.010 0.989 0.005 -B13 H372 C37 single 1.089 0.010 0.989 0.005 -B13 N40 C38 single 1.332 0.020 1.332 0.020 -B13 C38 O39 double 1.220 0.020 1.220 0.020 -B13 H401 N40 single 1.016 0.010 0.899 0.007 -B13 H402 N40 single 1.016 0.010 0.899 0.007 +B13 N21 CO SING n 1.87 0.05 1.87 0.05 +B13 N24 CO SING n 1.87 0.05 1.87 0.05 +B13 CO N23 SING n 1.87 0.05 1.87 0.05 +B13 CO N22 SING n 1.87 0.05 1.87 0.05 +B13 O5 P DOUBLE n 1.491 0.0100 1.491 0.0100 +B13 P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +B13 P O3 SINGLE n 1.584 0.0100 1.584 0.0100 +B13 P O4 SINGLE n 1.491 0.0100 1.491 0.0100 +B13 O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +B13 C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +B13 C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +B13 C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +B13 C4R O6R SINGLE n 1.444 0.0100 1.444 0.0100 +B13 C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +B13 O6R C1R SINGLE n 1.428 0.0100 1.428 0.0100 +B13 C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +B13 C1R C2R SINGLE n 1.519 0.0100 1.519 0.0100 +B13 N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +B13 N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +B13 C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +B13 N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +B13 C9B C8B DOUBLE y 1.403 0.0100 1.403 0.0100 +B13 C9B C4B SINGLE y 1.397 0.0100 1.397 0.0100 +B13 C4B C5B DOUBLE y 1.378 0.0106 1.378 0.0106 +B13 C5B C6B SINGLE y 1.401 0.0100 1.401 0.0100 +B13 C5B O5B SINGLE n 1.368 0.0100 1.368 0.0100 +B13 C6B C7B DOUBLE y 1.375 0.0100 1.375 0.0100 +B13 C7B C8B SINGLE y 1.392 0.0100 1.392 0.0100 +B13 C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +B13 O3 C2P SINGLE n 1.452 0.0100 1.452 0.0100 +B13 C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +B13 C2P C1P SINGLE n 1.514 0.0173 1.514 0.0173 +B13 C1P N59 SINGLE n 1.455 0.0100 1.455 0.0100 +B13 N59 C57 SINGLE n 1.338 0.0100 1.338 0.0100 +B13 C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +B13 C57 C56 SINGLE n 1.510 0.0100 1.510 0.0100 +B13 C56 C55 SINGLE n 1.533 0.0100 1.533 0.0100 +B13 C55 C17 SINGLE n 1.543 0.0100 1.543 0.0100 +B13 C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +B13 C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +B13 C17 C16 SINGLE n 1.524 0.0126 1.524 0.0126 +B13 C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +B13 C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +B13 C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +B13 C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +B13 C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +B13 C19 C1 SINGLE n 1.525 0.0100 1.525 0.0100 +B13 C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +B13 C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +B13 C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +B13 C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +B13 C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +B13 C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +B13 C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +B13 C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +B13 C4 N21 DOUBLE n 1.294 0.0168 1.294 0.0168 +B13 C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +B13 C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +B13 C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +B13 C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +B13 C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +B13 C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +B13 C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +B13 C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +B13 C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 N24 C16 SINGLE n 1.294 0.0168 1.294 0.0168 +B13 C16 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +B13 C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +B13 C15 C14 SINGLE n 1.347 0.0200 1.347 0.0200 +B13 C14 C13 SINGLE n 1.518 0.0114 1.518 0.0114 +B13 C14 N23 DOUBLE n 1.357 0.0200 1.357 0.0200 +B13 N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +B13 C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +B13 C13 C12 SINGLE n 1.546 0.0100 1.546 0.0100 +B13 C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +B13 C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +B13 C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +B13 C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +B13 C12 C11 SINGLE n 1.524 0.0126 1.524 0.0126 +B13 C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +B13 C11 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +B13 C10 C9 SINGLE n 1.369 0.0200 1.369 0.0200 +B13 C9 N22 DOUBLE n 1.355 0.0191 1.355 0.0191 +B13 C9 C8 SINGLE n 1.518 0.0114 1.518 0.0114 +B13 N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +B13 C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +B13 C8 C7 SINGLE n 1.555 0.0100 1.555 0.0100 +B13 C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +B13 C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +B13 C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +B13 C7 C6 SINGLE n 1.524 0.0126 1.524 0.0126 +B13 C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +B13 C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +B13 C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +B13 C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +B13 C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +B13 C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +B13 C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +B13 C5R H1 SINGLE n 1.092 0.0100 0.979 0.0200 +B13 C5R H5R SINGLE n 1.092 0.0100 0.979 0.0200 +B13 O8R HO8R SINGLE n 0.972 0.0180 0.846 0.0200 +B13 C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +B13 C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +B13 C4B H4B SINGLE n 1.085 0.0150 0.948 0.0200 +B13 O5B HO5B SINGLE n 0.966 0.0059 0.858 0.0200 +B13 C6B H6B SINGLE n 1.085 0.0150 0.941 0.0192 +B13 C7B H7B SINGLE n 1.085 0.0150 0.941 0.0169 +B13 C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +B13 O7R HO7R SINGLE n 0.972 0.0180 0.839 0.0200 +B13 C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +B13 C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +B13 C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +B13 C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +B13 C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +B13 C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +B13 N59 HN59 SINGLE n 1.013 0.0120 0.874 0.0200 +B13 C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +B13 C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +B13 C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +B13 C60 H601 SINGLE n 1.092 0.0100 0.975 0.0153 +B13 C60 H602 SINGLE n 1.092 0.0100 0.975 0.0153 +B13 N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C19 H19 SINGLE n 1.092 0.0100 0.988 0.0162 +B13 C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +B13 C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +B13 C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +B13 N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +B13 C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +B13 C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +B13 C20 H201 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C20 H202 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C20 H203 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +B13 C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +B13 C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +B13 C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +B13 C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +B13 C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +B13 N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +B13 C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +B13 C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +B13 N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +B13 N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -596,361 +771,344 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B13 O39 C38 N40 123.000 3.000 -B13 O39 C38 C37 120.500 3.000 -B13 N40 C38 C37 116.500 3.000 -B13 C38 N40 H402 120.000 3.000 -B13 C38 N40 H401 120.000 3.000 -B13 H402 N40 H401 120.000 3.000 -B13 C38 C37 H371 109.470 3.000 -B13 C38 C37 H372 109.470 3.000 -B13 C38 C37 C7 109.470 3.000 -B13 H371 C37 H372 107.900 3.000 -B13 H371 C37 C7 109.470 3.000 -B13 H372 C37 C7 109.470 3.000 -B13 C37 C7 C36 111.000 3.000 -B13 C37 C7 C6 109.470 3.000 -B13 C37 C7 C8 111.000 3.000 -B13 C36 C7 C6 109.470 3.000 -B13 C36 C7 C8 111.000 3.000 -B13 C6 C7 C8 109.470 3.000 -B13 C7 C36 H363 109.470 3.000 -B13 C7 C36 H362 109.470 3.000 -B13 C7 C36 H361 109.470 3.000 -B13 H363 C36 H362 109.470 3.000 -B13 H363 C36 H361 109.470 3.000 -B13 H362 C36 H361 109.470 3.000 -B13 C7 C6 C5 120.000 3.000 -B13 C7 C6 N22 116.500 3.000 -B13 C5 C6 N22 116.500 3.000 -B13 C6 C5 C35 120.000 3.000 -B13 C6 C5 C4 120.000 3.000 -B13 C35 C5 C4 120.000 3.000 -B13 C5 C35 H353 109.470 3.000 -B13 C5 C35 H352 109.470 3.000 -B13 C5 C35 H351 109.470 3.000 -B13 H353 C35 H352 109.470 3.000 -B13 H353 C35 H351 109.470 3.000 -B13 H352 C35 H351 109.470 3.000 -B13 C6 N22 CO 120.000 3.000 -B13 C6 N22 C9 120.000 3.000 -B13 CO N22 C9 120.000 3.000 -B13 N22 CO N21 90.000 3.000 -B13 N22 CO N24 180.000 3.000 -B13 N22 CO N23 90.000 3.000 -B13 N24 CO N23 90.000 3.000 -B13 N21 CO N24 90.000 3.000 -B13 N21 CO N23 180.000 3.000 -B13 CO N21 C4 120.000 3.000 -B13 CO N21 C1 120.000 3.000 -B13 C4 N21 C1 120.000 3.000 -B13 N21 C4 H4 109.470 3.000 -B13 N21 C4 C3 105.000 3.000 -B13 N21 C4 C5 111.600 3.000 -B13 H4 C4 C3 108.340 3.000 -B13 H4 C4 C5 108.810 3.000 -B13 C3 C4 C5 109.470 3.000 -B13 C4 C3 H3 108.340 3.000 -B13 C4 C3 C30 111.000 3.000 -B13 C4 C3 C2 111.000 3.000 -B13 H3 C3 C30 108.340 3.000 -B13 H3 C3 C2 108.340 3.000 -B13 C30 C3 C2 111.000 3.000 -B13 C3 C30 H301 109.470 3.000 -B13 C3 C30 H302 109.470 3.000 -B13 C3 C30 C31 111.000 3.000 -B13 H301 C30 H302 107.900 3.000 -B13 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C26 C27 O28 120.500 3.000 -B13 C26 C27 N29 116.500 3.000 -B13 O28 C27 N29 123.000 3.000 -B13 C27 N29 H292 120.000 3.000 -B13 C27 N29 H291 120.000 3.000 -B13 H292 N29 H291 120.000 3.000 -B13 N21 C1 C20 111.600 3.000 -B13 N21 C1 C19 111.600 3.000 -B13 N21 C1 C2 111.600 3.000 -B13 C19 C1 C2 111.000 3.000 -B13 C20 C1 C19 111.000 3.000 -B13 C20 C1 C2 111.000 3.000 -B13 C1 C20 H203 109.470 3.000 -B13 C1 C20 H202 109.470 3.000 -B13 C1 C20 H201 109.470 3.000 -B13 H203 C20 H202 109.470 3.000 -B13 H203 C20 H201 109.470 3.000 -B13 H202 C20 H201 109.470 3.000 -B13 C7 C8 H8 108.340 3.000 -B13 C7 C8 C41 111.000 3.000 -B13 C7 C8 C9 109.470 3.000 -B13 H8 C8 C41 108.340 3.000 -B13 H8 C8 C9 108.810 3.000 -B13 C41 C8 C9 109.470 3.000 -B13 C8 C41 H411 109.470 3.000 -B13 C8 C41 H412 109.470 3.000 -B13 C8 C41 C42 111.000 3.000 -B13 H411 C41 H412 107.900 3.000 -B13 H411 C41 C42 109.470 3.000 -B13 H412 C41 C42 109.470 3.000 -B13 C41 C42 H421 109.470 3.000 -B13 C41 C42 H422 109.470 3.000 -B13 C41 C42 C43 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C3R 108.340 3.000 -B13 C5R C4R C3R 111.000 3.000 -B13 C4R C5R H5R 109.470 3.000 -B13 C4R C5R H1 109.470 3.000 -B13 C4R C5R O8R 109.470 3.000 -B13 H5R C5R H1 107.900 3.000 -B13 H5R C5R O8R 109.470 3.000 -B13 H1 C5R O8R 109.470 3.000 -B13 C5R O8R HO8R 109.470 3.000 -B13 C1R N1B C8B 109.500 3.000 -B13 C1R N1B C2B 109.500 3.000 -B13 C8B N1B C2B 109.500 3.000 -B13 N1B C8B C9B 120.000 3.000 -B13 N1B C8B C7B 120.000 3.000 -B13 C9B C8B C7B 120.000 3.000 -B13 C8B C9B N3B 108.000 3.000 -B13 C8B C9B C4B 120.000 3.000 -B13 N3B C9B C4B 132.000 3.000 -B13 C9B N3B C2B 108.000 3.000 -B13 N3B C2B H2B 126.000 3.000 -B13 N3B C2B N1B 108.000 3.000 -B13 H2B C2B N1B 108.000 3.000 -B13 C8B C7B H7B 120.000 3.000 -B13 C8B C7B C6B 120.000 3.000 -B13 H7B C7B C6B 120.000 3.000 -B13 C7B C6B H6B 120.000 3.000 -B13 C7B C6B C5B 120.000 3.000 -B13 H6B C6B C5B 120.000 3.000 -B13 C6B C5B O5B 120.000 3.000 -B13 C6B C5B C4B 120.000 3.000 -B13 O5B C5B C4B 120.000 3.000 -B13 C5B O5B HO5B 109.470 3.000 -B13 C5B C4B H4B 120.000 3.000 -B13 C5B C4B C9B 120.000 3.000 -B13 H4B C4B C9B 120.000 3.000 +B13 O5 P O2 109.493 3.00 +B13 O5 P O3 108.942 3.00 +B13 O5 P O4 118.304 1.50 +B13 O2 P O3 99.698 1.50 +B13 O2 P O4 109.493 3.00 +B13 O3 P O4 108.942 3.00 +B13 P O2 C3R 121.082 1.50 +B13 O2 C3R C4R 109.279 2.42 +B13 O2 C3R C2R 111.755 2.80 +B13 O2 C3R H3R 110.576 1.50 +B13 C4R C3R C2R 102.511 1.50 +B13 C4R C3R H3R 110.726 2.46 +B13 C2R C3R H3R 110.368 2.92 +B13 C3R C4R C5R 114.817 2.32 +B13 C3R C4R O6R 105.543 1.50 +B13 C3R C4R H4R 109.150 1.50 +B13 C5R C4R O6R 109.116 1.52 +B13 C5R C4R H4R 108.980 1.50 +B13 O6R C4R H4R 109.120 1.50 +B13 C4R C5R O8R 111.425 3.00 +B13 C4R C5R H1 109.295 2.17 +B13 C4R C5R H5R 109.295 2.17 +B13 O8R C5R H1 109.289 1.50 +B13 O8R C5R H5R 109.289 1.50 +B13 H1 C5R H5R 108.243 3.00 +B13 C5R O8R HO8R 109.004 3.00 +B13 C4R O6R C1R 109.502 2.85 +B13 O6R C1R N1B 108.593 1.50 +B13 O6R C1R C2R 106.114 1.65 +B13 O6R C1R H1R 109.833 2.53 +B13 N1B C1R C2R 113.836 2.21 +B13 N1B C1R H1R 109.130 1.50 +B13 C2R C1R H1R 109.222 1.50 +B13 C1R N1B C8B 126.742 3.00 +B13 C1R N1B C2B 126.845 3.00 +B13 C8B N1B C2B 106.414 1.50 +B13 N1B C2B N3B 112.636 1.50 +B13 N1B C2B H2B 122.941 3.00 +B13 N3B C2B H2B 124.423 1.50 +B13 C2B N3B C9B 105.259 1.50 +B13 N3B C9B C8B 109.271 3.00 +B13 N3B C9B C4B 130.580 3.00 +B13 C8B C9B C4B 120.149 1.50 +B13 C9B C4B C5B 117.822 1.50 +B13 C9B C4B H4B 120.886 1.50 +B13 C5B C4B H4B 121.293 1.50 +B13 C4B C5B C6B 121.476 1.50 +B13 C4B C5B O5B 120.224 3.00 +B13 C6B C5B O5B 118.300 3.00 +B13 C5B O5B HO5B 109.369 1.50 +B13 C5B C6B C7B 121.153 1.50 +B13 C5B C6B H6B 119.311 1.50 +B13 C7B C6B H6B 119.536 1.50 +B13 C6B C7B C8B 117.941 1.50 +B13 C6B C7B H7B 120.729 1.50 +B13 C8B C7B H7B 121.330 1.50 +B13 N1B C8B C9B 106.420 1.50 +B13 N1B C8B C7B 132.120 1.74 +B13 C9B C8B C7B 121.460 1.50 +B13 C3R C2R C1R 101.348 1.50 +B13 C3R C2R O7R 112.059 3.00 +B13 C3R C2R H2R 110.368 2.92 +B13 C1R C2R O7R 110.814 3.00 +B13 C1R C2R H2R 110.342 1.91 +B13 O7R C2R H2R 110.904 1.50 +B13 C2R O7R HO7R 109.217 3.00 +B13 P O3 C2P 120.743 1.50 +B13 O3 C2P C3P 109.010 1.50 +B13 O3 C2P C1P 108.543 3.00 +B13 O3 C2P H2P 109.940 1.50 +B13 C3P C2P C1P 112.612 3.00 +B13 C3P C2P H2P 109.577 1.50 +B13 C1P C2P H2P 108.403 3.00 +B13 C2P C3P H3P1 109.477 1.50 +B13 C2P C3P H3P2 109.477 1.50 +B13 C2P C3P H3P3 109.477 1.50 +B13 H3P1 C3P H3P2 109.425 1.50 +B13 H3P1 C3P H3P3 109.425 1.50 +B13 H3P2 C3P H3P3 109.425 1.50 +B13 C2P C1P N59 112.555 3.00 +B13 C2P C1P H1P1 108.903 1.50 +B13 C2P C1P H1P2 108.903 1.50 +B13 N59 C1P H1P1 108.796 1.50 +B13 N59 C1P H1P2 108.796 1.50 +B13 H1P1 C1P H1P2 108.043 1.50 +B13 C1P N59 C57 123.276 3.00 +B13 C1P N59 HN59 118.699 1.50 +B13 C57 N59 HN59 118.025 3.00 +B13 N59 C57 O58 122.032 1.50 +B13 N59 C57 C56 116.443 2.17 +B13 O58 C57 C56 121.526 2.07 +B13 C57 C56 C55 113.194 3.00 +B13 C57 C56 H561 109.407 1.50 +B13 C57 C56 H562 109.407 1.50 +B13 C55 C56 H561 109.494 1.50 +B13 C55 C56 H562 109.494 1.50 +B13 H561 C56 H562 107.930 1.50 +B13 C56 C55 C17 115.629 1.50 +B13 C56 C55 H551 108.376 1.50 +B13 C56 C55 H552 108.376 1.50 +B13 C17 C55 H551 108.531 1.50 +B13 C17 C55 H552 108.531 1.50 +B13 H551 C55 H552 107.571 1.50 +B13 C55 C17 C54 109.774 1.50 +B13 C55 C17 C18 110.822 1.50 +B13 C55 C17 C16 111.549 3.00 +B13 C54 C17 C18 111.996 1.50 +B13 C54 C17 C16 110.864 1.70 +B13 C18 C17 C16 103.889 3.00 +B13 C17 C54 H541 109.463 1.50 +B13 C17 C54 H542 109.463 1.50 +B13 C17 C54 H543 109.463 1.50 +B13 H541 C54 H542 109.332 1.58 +B13 H541 C54 H543 109.332 1.58 +B13 H542 C54 H543 109.332 1.58 +B13 C17 C18 C60 115.816 1.50 +B13 C17 C18 C19 104.595 3.00 +B13 C17 C18 H18 107.985 1.50 +B13 C60 C18 C19 114.226 3.00 +B13 C60 C18 H18 108.011 1.50 +B13 C19 C18 H18 107.700 2.40 +B13 C18 C60 C61 112.782 3.00 +B13 C18 C60 H601 108.983 1.50 +B13 C18 C60 H602 108.983 1.50 +B13 C61 C60 H601 108.950 1.50 +B13 C61 C60 H602 108.950 1.50 +B13 H601 C60 H602 107.658 1.50 +B13 C60 C61 N62 116.858 1.50 +B13 C60 C61 O63 120.779 1.50 +B13 N62 C61 O63 122.364 1.50 +B13 C61 N62 H621 119.975 1.50 +B13 C61 N62 H622 119.975 1.50 +B13 H621 N62 H622 120.050 3.00 +B13 C18 C19 N24 104.755 3.00 +B13 C18 C19 C1 114.334 3.00 +B13 C18 C19 H19 110.152 2.22 +B13 N24 C19 C1 108.813 3.00 +B13 N24 C19 H19 110.121 1.50 +B13 C1 C19 H19 108.123 1.50 +B13 C19 C1 C20 111.229 3.00 +B13 C19 C1 C2 114.334 3.00 +B13 C19 C1 N21 108.813 3.00 +B13 C20 C1 C2 113.530 3.00 +B13 C20 C1 N21 110.055 3.00 +B13 C2 C1 N21 104.755 3.00 +B13 C1 C2 C25 113.530 3.00 +B13 C1 C2 C26 113.530 3.00 +B13 C1 C2 C3 104.595 3.00 +B13 C25 C2 C26 110.191 1.50 +B13 C25 C2 C3 114.132 1.50 +B13 C26 C2 C3 107.144 1.50 +B13 C2 C3 C30 118.950 1.50 +B13 C2 C3 C4 103.889 3.00 +B13 C2 C3 H3 108.277 1.50 +B13 C30 C3 C4 111.549 3.00 +B13 C30 C3 H3 109.515 1.50 +B13 C4 C3 H3 111.033 3.00 +B13 C3 C4 N21 112.289 2.95 +B13 C3 C4 C5 124.518 3.00 +B13 N21 C4 C5 123.194 3.00 +B13 C4 C5 C6 122.150 3.00 +B13 C4 C5 C35 118.925 1.50 +B13 C6 C5 C35 118.925 1.50 +B13 C5 C35 H351 109.470 1.50 +B13 C5 C35 H352 109.470 1.50 +B13 C5 C35 H353 109.470 1.50 +B13 H351 C35 H352 109.470 1.50 +B13 H351 C35 H353 109.470 1.50 +B13 H352 C35 H353 109.470 1.50 +B13 C3 C30 C31 114.209 3.00 +B13 C3 C30 H301 108.813 1.50 +B13 C3 C30 H302 108.813 1.50 +B13 C31 C30 H301 108.703 1.50 +B13 C31 C30 H302 108.703 1.50 +B13 H301 C30 H302 107.711 1.50 +B13 C30 C31 C32 113.468 3.00 +B13 C30 C31 H311 108.869 1.50 +B13 C30 C31 H312 108.869 1.50 +B13 C32 C31 H311 108.867 1.50 +B13 C32 C31 H312 108.867 1.50 +B13 H311 C31 H312 107.930 1.50 +B13 C31 C32 N33 117.063 2.62 +B13 C31 C32 O34 120.408 1.50 +B13 N33 C32 O34 122.527 1.50 +B13 C32 N33 H331 119.917 2.87 +B13 C32 N33 H332 119.917 2.87 +B13 H331 N33 H332 120.165 3.00 +B13 C2 C26 C27 115.051 1.50 +B13 C2 C26 H261 108.507 1.50 +B13 C2 C26 H262 108.507 1.50 +B13 C27 C26 H261 108.462 1.50 +B13 C27 C26 H262 108.462 1.50 +B13 H261 C26 H262 107.490 1.50 +B13 C26 C27 N29 116.762 3.00 +B13 C26 C27 O28 121.175 2.80 +B13 N29 C27 O28 122.063 1.50 +B13 C27 N29 H291 119.975 1.50 +B13 C27 N29 H292 119.975 1.50 +B13 H291 N29 H292 120.050 3.00 +B13 C2 C25 H251 109.469 1.50 +B13 C2 C25 H252 109.469 1.50 +B13 C2 C25 H253 109.469 1.50 +B13 H251 C25 H252 109.332 1.58 +B13 H251 C25 H253 109.332 1.58 +B13 H252 C25 H253 109.332 1.58 +B13 C1 C20 H201 109.484 1.50 +B13 C1 C20 H202 109.484 1.50 +B13 C1 C20 H203 109.484 1.50 +B13 H201 C20 H202 109.496 2.13 +B13 H201 C20 H203 109.496 2.13 +B13 H202 C20 H203 109.496 2.13 +B13 C1 N21 C4 108.128 3.00 +B13 C19 N24 C16 108.128 3.00 +B13 C17 C16 N24 112.289 2.95 +B13 C17 C16 C15 124.518 3.00 +B13 N24 C16 C15 123.194 3.00 +B13 C16 C15 C53 118.925 1.50 +B13 C16 C15 C14 122.150 3.00 +B13 C53 C15 C14 118.925 1.50 +B13 C15 C53 H531 109.470 1.50 +B13 C15 C53 H532 109.470 1.50 +B13 C15 C53 H533 109.470 1.50 +B13 H531 C53 H532 109.470 1.50 +B13 H531 C53 H533 109.470 1.50 +B13 H532 C53 H533 109.470 1.50 +B13 C15 C14 C13 124.895 3.00 +B13 C15 C14 N23 123.272 1.50 +B13 C13 C14 N23 111.833 1.78 +B13 C14 N23 C11 108.742 1.50 +B13 C14 C13 C48 111.549 3.00 +B13 C14 C13 C12 103.889 3.00 +B13 C14 C13 H13 111.033 3.00 +B13 C48 C13 C12 115.886 3.00 +B13 C48 C13 H13 109.515 1.50 +B13 C12 C13 H13 110.273 1.50 +B13 C13 C48 C49 114.209 3.00 +B13 C13 C48 H481 108.813 1.50 +B13 C13 C48 H482 108.813 1.50 +B13 C49 C48 H481 108.703 1.50 +B13 C49 C48 H482 108.703 1.50 +B13 H481 C48 H482 107.711 1.50 +B13 C48 C49 C50 113.468 3.00 +B13 C48 C49 H491 108.869 1.50 +B13 C48 C49 H492 108.869 1.50 +B13 C50 C49 H491 108.867 1.50 +B13 C50 C49 H492 108.867 1.50 +B13 H491 C49 H492 107.930 1.50 +B13 C49 C50 O51 120.409 1.50 +B13 C49 C50 N52 117.063 2.62 +B13 O51 C50 N52 122.527 1.50 +B13 C50 N52 H521 119.917 2.87 +B13 C50 N52 H522 119.917 2.87 +B13 H521 N52 H522 120.165 3.00 +B13 C13 C12 C47 112.404 3.00 +B13 C13 C12 C11 103.889 3.00 +B13 C13 C12 C46 112.404 3.00 +B13 C47 C12 C11 110.864 1.70 +B13 C47 C12 C46 109.315 1.50 +B13 C11 C12 C46 110.864 1.70 +B13 C12 C46 H461 109.464 1.50 +B13 C12 C46 H462 109.464 1.50 +B13 C12 C46 H463 109.464 1.50 +B13 H461 C46 H462 109.332 1.58 +B13 H461 C46 H463 109.332 1.58 +B13 H462 C46 H463 109.332 1.58 +B13 C12 C47 H471 109.464 1.50 +B13 C12 C47 H472 109.464 1.50 +B13 C12 C47 H473 109.464 1.50 +B13 H471 C47 H472 109.332 1.58 +B13 H471 C47 H473 109.332 1.58 +B13 H472 C47 H473 109.332 1.58 +B13 N23 C11 C12 113.814 1.50 +B13 N23 C11 C10 123.534 3.00 +B13 C12 C11 C10 122.652 2.57 +B13 C11 C10 C9 124.283 3.00 +B13 C11 C10 H10 117.859 2.75 +B13 C9 C10 H10 117.859 2.75 +B13 C10 C9 N22 123.425 3.00 +B13 C10 C9 C8 123.392 3.00 +B13 N22 C9 C8 113.183 1.78 +B13 C9 N22 C6 108.742 1.50 +B13 C9 C8 C41 111.549 3.00 +B13 C9 C8 C7 103.889 3.00 +B13 C9 C8 H8 111.033 3.00 +B13 C41 C8 C7 114.479 1.67 +B13 C41 C8 H8 109.515 1.50 +B13 C7 C8 H8 110.439 1.50 +B13 C8 C41 C42 114.209 3.00 +B13 C8 C41 H411 108.813 1.50 +B13 C8 C41 H412 108.813 1.50 +B13 C42 C41 H411 108.703 1.50 +B13 C42 C41 H412 108.703 1.50 +B13 H411 C41 H412 107.711 1.50 +B13 C41 C42 C43 113.468 3.00 +B13 C41 C42 H421 108.869 1.50 +B13 C41 C42 H422 108.869 1.50 +B13 C43 C42 H421 108.867 1.50 +B13 C43 C42 H422 108.867 1.50 +B13 H421 C42 H422 107.930 1.50 +B13 C42 C43 O44 120.409 1.50 +B13 C42 C43 N45 117.063 2.62 +B13 O44 C43 N45 122.527 1.50 +B13 C43 N45 H451 119.917 2.87 +B13 C43 N45 H452 119.917 2.87 +B13 H451 N45 H452 120.165 3.00 +B13 C8 C7 C6 103.889 3.00 +B13 C8 C7 C37 106.147 3.00 +B13 C8 C7 C36 111.605 1.50 +B13 C6 C7 C37 111.549 3.00 +B13 C6 C7 C36 110.864 1.70 +B13 C37 C7 C36 110.778 1.50 +B13 C5 C6 N22 123.098 1.50 +B13 C5 C6 C7 124.721 3.00 +B13 N22 C6 C7 112.181 1.50 +B13 C7 C36 H361 109.463 1.50 +B13 C7 C36 H362 109.463 1.50 +B13 C7 C36 H363 109.463 1.50 +B13 H361 C36 H362 109.332 1.58 +B13 H361 C36 H363 109.332 1.58 +B13 H362 C36 H363 109.332 1.58 +B13 C7 C37 C38 115.438 2.39 +B13 C7 C37 H371 108.418 1.50 +B13 C7 C37 H372 108.418 1.50 +B13 C38 C37 H371 108.462 1.50 +B13 C38 C37 H372 108.462 1.50 +B13 H371 C37 H372 107.490 1.50 +B13 C37 C38 N40 116.762 3.00 +B13 C37 C38 O39 121.175 2.80 +B13 N40 C38 O39 122.063 1.50 +B13 C38 N40 H401 119.975 1.50 +B13 C38 N40 H402 119.975 1.50 +B13 H401 N40 H402 120.050 3.00 +B13 N21 CO N24 90.065 6.121 +B13 N21 CO N23 180.0 9.02 +B13 N21 CO N22 90.065 6.121 +B13 N24 CO N23 90.065 6.121 +B13 N24 CO N22 180.0 9.02 +B13 N23 CO N22 90.065 6.121 loop_ _chem_comp_tor.comp_id @@ -962,97 +1120,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B13 CONST_1 O39 C38 N40 H401 0.000 0.000 0 -B13 var_1 O39 C38 C37 C7 121.798 20.000 3 -B13 var_2 C38 C37 C7 C8 88.606 20.000 1 -B13 var_3 C37 C7 C36 H361 -1.314 20.000 1 -B13 var_4 C37 C7 C6 N22 -90.000 20.000 1 -B13 var_5 C7 C6 C5 C35 0.000 20.000 1 -B13 var_6 C6 C5 C35 H351 -2.693 20.000 1 -B13 CONST_2 C7 C6 N22 CO 180.000 0.000 0 -B13 var_7 C6 N22 CO N21 0.000 20.000 1 -B13 var_8 C11 N23 CO N22 0.000 20.000 1 -B13 var_9 C4 N21 CO N22 0.000 20.000 1 -B13 var_10 CO N21 C4 C3 180.000 20.000 3 -B13 var_11 N21 C4 C5 C6 0.000 20.000 3 -B13 var_12 N21 C4 C3 C2 30.000 20.000 3 -B13 var_13 C4 C3 C30 C31 -133.727 20.000 3 -B13 var_14 C3 C30 C31 C32 -167.338 20.000 3 -B13 var_15 C30 C31 C32 N33 54.665 20.000 3 -B13 CONST_3 C31 C32 N33 H331 0.000 0.000 0 -B13 var_16 C4 C3 C2 C26 90.000 20.000 1 -B13 var_17 C3 C2 C25 H251 -46.248 20.000 1 -B13 var_18 C3 C2 C26 C27 74.778 20.000 1 -B13 var_19 C2 C26 C27 N29 122.550 20.000 3 -B13 CONST_4 C26 C27 N29 H291 0.000 0.000 0 -B13 var_20 CO N21 C1 C20 -90.000 20.000 1 -B13 var_21 N21 C1 C2 C3 30.000 20.000 1 -B13 var_22 N21 C1 C20 H201 -38.036 20.000 1 -B13 var_23 C37 C7 C8 C9 90.000 20.000 1 -B13 var_24 C7 C8 C41 C42 155.847 20.000 3 -B13 var_25 C8 C41 C42 C43 165.752 20.000 3 -B13 var_26 C41 C42 C43 N45 121.446 20.000 3 -B13 CONST_5 C42 C43 N45 H451 180.000 0.000 0 -B13 var_27 C7 C8 C9 C10 -150.000 20.000 3 -B13 CONST_6 C8 C9 N22 C6 0.000 0.000 0 -B13 var_28 C8 C9 C10 C11 180.000 20.000 1 -B13 var_29 C9 C10 C11 C12 180.000 20.000 1 -B13 var_30 C10 C11 N23 CO 0.000 20.000 3 -B13 var_31 C10 C11 C12 C13 180.000 20.000 1 -B13 var_32 C11 C12 C46 H461 116.540 20.000 1 -B13 var_33 C11 C12 C47 H471 -133.099 20.000 1 -B13 var_34 C11 C12 C13 C14 -30.000 20.000 1 -B13 var_35 C12 C13 C48 C49 122.885 20.000 3 -B13 var_36 C13 C48 C49 C50 -171.994 20.000 3 -B13 var_37 C48 C49 C50 N52 107.062 20.000 3 -B13 CONST_7 C49 C50 N52 H521 0.000 0.000 0 -B13 var_38 C12 C13 C14 C15 -150.000 20.000 3 -B13 CONST_8 C13 C14 N23 C11 0.000 0.000 0 -B13 var_39 C13 C14 C15 C16 180.000 20.000 1 -B13 var_40 C14 C15 C53 H531 -170.076 20.000 1 -B13 var_41 C14 C15 C16 C17 180.000 20.000 3 -B13 var_42 C15 C16 N24 C19 180.000 20.000 1 -B13 var_43 C19 N24 CO N21 0.000 20.000 1 -B13 var_44 C16 N24 C19 C18 -30.000 20.000 1 -B13 var_45 N24 C19 C1 N21 -60.000 20.000 1 -B13 var_46 N24 C19 C18 C60 150.000 20.000 3 -B13 var_47 C19 C18 C60 C61 108.276 20.000 3 -B13 var_48 C18 C60 C61 N62 26.825 20.000 3 -B13 CONST_9 C60 C61 N62 H621 180.000 0.000 0 -B13 var_49 C15 C16 C17 C55 -60.000 20.000 1 -B13 var_50 C16 C17 C18 C19 -30.000 20.000 1 -B13 var_51 C16 C17 C54 H541 -138.953 20.000 1 -B13 var_52 C16 C17 C55 C56 -47.135 20.000 1 -B13 var_53 C17 C55 C56 C57 154.042 20.000 3 -B13 var_54 C55 C56 C57 N59 89.448 20.000 3 -B13 CONST_10 C56 C57 N59 C1P 180.000 0.000 0 -B13 var_55 C57 N59 C1P C2P -92.143 20.000 3 -B13 var_56 N59 C1P C2P O3 -43.038 20.000 3 -B13 var_57 C1P C2P C3P H3P1 83.957 20.000 3 -B13 var_58 C1P C2P O3 P 153.911 20.000 1 -B13 var_59 C2P O3 P O2 62.894 20.000 1 -B13 var_60 O3 P O2 C3R 78.850 20.000 1 -B13 var_61 P O2 C3R C2R 85.929 20.000 1 -B13 var_62 O2 C3R C4R O6R -60.000 20.000 3 -B13 var_63 O2 C3R C2R C1R 90.000 20.000 3 -B13 var_64 C3R C2R O7R HO7R 49.520 20.000 1 -B13 var_65 C3R C2R C1R N1B -120.000 20.000 3 -B13 var_66 C2R C1R O6R C4R 30.000 20.000 1 -B13 var_67 C1R O6R C4R C5R 120.000 20.000 1 -B13 var_68 O6R C4R C5R O8R -88.747 20.000 3 -B13 var_69 C4R C5R O8R HO8R -43.907 20.000 1 -B13 var_70 C2R C1R N1B C8B -139.821 20.000 1 -B13 CONST_11 C1R N1B C2B N3B 150.000 0.000 0 -B13 var_71 C1R N1B C8B C7B 30.000 20.000 1 -B13 CONST_12 N1B C8B C9B N3B 0.000 0.000 0 -B13 CONST_13 C8B C9B C4B C5B 0.000 0.000 0 -B13 CONST_14 C8B C9B N3B C2B 0.000 0.000 0 -B13 CONST_15 C9B N3B C2B N1B 0.000 0.000 0 -B13 CONST_16 N1B C8B C7B C6B 180.000 0.000 0 -B13 CONST_17 C8B C7B C6B C5B 0.000 0.000 0 -B13 CONST_18 C7B C6B C5B C4B 0.000 0.000 0 -B13 var_72 C6B C5B O5B HO5B 152.001 20.000 1 -B13 CONST_19 C6B C5B C4B C9B 0.000 0.000 0 +B13 const_39 N3B C2B N1B C8B 0.000 0.0 1 +B13 const_42 H2B C2B N1B C1R 0.000 0.0 1 +B13 const_sp2_sp2_7 C9B C8B N1B C2B 0.000 0.0 1 +B13 const_10 C7B C8B N1B C1R 0.000 0.0 1 +B13 const_17 N1B C2B N3B C9B 0.000 0.0 1 +B13 const_15 C8B C9B N3B C2B 0.000 0.0 1 +B13 const_43 C5B C4B C9B C8B 0.000 0.0 1 +B13 const_46 H4B C4B C9B N3B 0.000 0.0 1 +B13 const_11 N1B C8B C9B N3B 0.000 0.0 1 +B13 const_14 C7B C8B C9B C4B 0.000 0.0 1 +B13 const_31 C9B C4B C5B C6B 0.000 0.0 1 +B13 const_34 H4B C4B C5B O5B 0.000 0.0 1 +B13 sp2_sp2_47 C4B C5B O5B HO5B 180.000 5.0 2 +B13 const_27 C4B C5B C6B C7B 0.000 0.0 1 +B13 const_30 O5B C5B C6B H6B 0.000 0.0 1 +B13 const_23 C5B C6B C7B C8B 0.000 0.0 1 +B13 const_26 H6B C6B C7B H7B 0.000 0.0 1 +B13 const_19 C6B C7B C8B C9B 0.000 0.0 1 +B13 const_22 H7B C7B C8B N1B 0.000 0.0 1 +B13 sp3_sp3_84 C2P O3 P O5 60.000 10.0 3 +B13 sp3_sp3_81 C3R O2 P O5 60.000 10.0 3 +B13 sp3_sp3_109 C3R C2R O7R HO7R 180.000 10.0 3 +B13 sp3_sp3_112 C3P C2P O3 P 180.000 10.0 3 +B13 sp3_sp3_115 O3 C2P C3P H3P1 180.000 10.0 3 +B13 sp3_sp3_124 N59 C1P C2P O3 180.000 10.0 3 +B13 sp2_sp3_35 C57 N59 C1P C2P 120.000 20.0 6 +B13 sp2_sp2_49 C56 C57 N59 C1P 180.000 5.0 2 +B13 sp2_sp2_52 O58 C57 N59 HN59 180.000 5.0 2 +B13 sp2_sp3_41 N59 C57 C56 C55 120.000 20.0 6 +B13 sp3_sp3_133 C17 C55 C56 C57 180.000 10.0 3 +B13 sp3_sp3_142 C54 C17 C55 C56 180.000 10.0 3 +B13 sp3_sp3_151 C55 C17 C54 H541 180.000 10.0 3 +B13 sp3_sp3_14 C55 C17 C18 C60 60.000 10.0 3 +B13 sp2_sp3_50 C15 C16 C17 C55 -60.000 20.0 6 +B13 sp3_sp3_160 C17 C18 C60 C61 180.000 10.0 3 +B13 sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 +B13 sp2_sp3_53 N62 C61 C60 C18 120.000 20.0 6 +B13 sp2_sp2_53 C60 C61 N62 H621 180.000 5.0 2 +B13 sp2_sp2_56 O63 C61 N62 H622 180.000 5.0 2 +B13 sp3_sp3_169 C20 C1 C19 C18 180.000 10.0 3 +B13 sp2_sp3_13 C16 N24 C19 C18 0.000 20.0 6 +B13 sp3_sp3_35 C20 C1 C2 C25 -60.000 10.0 3 +B13 sp3_sp3_178 C19 C1 C20 H201 180.000 10.0 3 +B13 sp2_sp3_60 C4 N21 C1 C20 -120.000 20.0 6 +B13 sp3_sp3_85 C4R C3R O2 P 180.000 10.0 3 +B13 sp3_sp3_41 C25 C2 C3 C30 -60.000 10.0 3 +B13 sp3_sp3_199 C25 C2 C26 C27 60.000 10.0 3 +B13 sp3_sp3_190 C26 C2 C25 H251 60.000 10.0 3 +B13 sp2_sp3_20 C5 C4 C3 C30 -60.000 20.0 6 +B13 sp3_sp3_205 C2 C3 C30 C31 180.000 10.0 3 +B13 sp2_sp2_57 C3 C4 C5 C6 180.000 5.0 2 +B13 sp2_sp2_60 N21 C4 C5 C35 180.000 5.0 2 +B13 sp2_sp2_5 C3 C4 N21 C1 0.000 5.0 1 +B13 sp2_sp3_61 C4 C5 C35 H351 0.000 20.0 6 +B13 sp2_sp2_61 C35 C5 C6 C7 180.000 5.0 2 +B13 sp2_sp2_64 C4 C5 C6 N22 180.000 5.0 2 +B13 sp3_sp3_214 C3 C30 C31 C32 180.000 10.0 3 +B13 sp2_sp3_68 N33 C32 C31 C30 120.000 20.0 6 +B13 sp2_sp2_65 C31 C32 N33 H331 180.000 5.0 2 +B13 sp2_sp2_68 O34 C32 N33 H332 180.000 5.0 2 +B13 sp3_sp3_92 O7R C2R C3R O2 180.000 10.0 3 +B13 sp3_sp3_50 O2 C3R C4R C5R 60.000 10.0 3 +B13 sp2_sp3_74 N29 C27 C26 C2 120.000 20.0 6 +B13 sp2_sp2_69 C26 C27 N29 H291 180.000 5.0 2 +B13 sp2_sp2_72 O28 C27 N29 H292 180.000 5.0 2 +B13 sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +B13 sp2_sp2_73 C14 C15 C16 C17 180.000 5.0 2 +B13 sp2_sp2_76 C53 C15 C16 N24 180.000 5.0 2 +B13 sp2_sp3_79 C16 C15 C53 H531 0.000 20.0 6 +B13 sp2_sp2_77 C13 C14 C15 C16 180.000 5.0 2 +B13 sp2_sp2_80 N23 C14 C15 C53 180.000 5.0 2 +B13 sp3_sp3_97 C3R C4R C5R O8R 180.000 10.0 3 +B13 sp3_sp3_56 C5R C4R O6R C1R 180.000 10.0 3 +B13 sp2_sp2_81 C13 C14 N23 C11 0.000 5.0 1 +B13 sp2_sp3_5 C15 C14 C13 C48 -60.000 20.0 6 +B13 sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 +B13 sp3_sp3_223 C14 C13 C48 C49 180.000 10.0 3 +B13 sp3_sp3_5 C47 C12 C13 C48 -60.000 10.0 3 +B13 sp3_sp3_232 C13 C48 C49 C50 180.000 10.0 3 +B13 sp2_sp3_86 O51 C50 C49 C48 120.000 20.0 6 +B13 sp2_sp2_83 C49 C50 N52 H521 180.000 5.0 2 +B13 sp2_sp2_86 O51 C50 N52 H522 180.000 5.0 2 +B13 sp3_sp3_256 C47 C12 C46 H461 -60.000 10.0 3 +B13 sp3_sp3_247 C46 C12 C47 H471 -60.000 10.0 3 +B13 sp2_sp3_12 C10 C11 C12 C47 60.000 20.0 6 +B13 sp3_sp3_106 C4R C5R O8R HO8R 180.000 10.0 3 +B13 sp2_sp2_87 C9 C10 C11 C12 180.000 5.0 2 +B13 sp2_sp2_90 H10 C10 C11 N23 180.000 5.0 2 +B13 sp2_sp2_91 C11 C10 C9 C8 180.000 5.0 2 +B13 sp2_sp2_94 H10 C10 C9 N22 180.000 5.0 2 +B13 sp2_sp2_35 C8 C9 N22 C6 0.000 5.0 1 +B13 sp2_sp3_95 C10 C9 C8 C41 -60.000 20.0 6 +B13 sp2_sp2_37 C7 C6 N22 C9 0.000 5.0 1 +B13 sp3_sp3_259 C42 C41 C8 C9 180.000 10.0 3 +B13 sp3_sp3_74 C37 C7 C8 C41 -60.000 10.0 3 +B13 sp3_sp3_268 C8 C41 C42 C43 180.000 10.0 3 +B13 sp2_sp3_98 O44 C43 C42 C41 120.000 20.0 6 +B13 sp2_sp2_95 C42 C43 N45 H451 180.000 5.0 2 +B13 sp2_sp2_98 O44 C43 N45 H452 180.000 5.0 2 +B13 sp2_sp3_26 C5 C6 C7 C37 -60.000 20.0 6 +B13 sp3_sp3_288 H361 C36 C7 C37 60.000 10.0 3 +B13 sp3_sp3_279 C38 C37 C7 C36 60.000 10.0 3 +B13 sp2_sp3_104 N40 C38 C37 C7 120.000 20.0 6 +B13 sp2_sp2_99 C37 C38 N40 H401 180.000 5.0 2 +B13 sp2_sp2_102 O39 C38 N40 H402 180.000 5.0 2 +B13 sp3_sp3_59 N1B C1R O6R C4R -60.000 10.0 3 +B13 sp2_sp3_28 C8B N1B C1R O6R 150.000 20.0 6 +B13 sp3_sp3_62 O6R C1R C2R O7R 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1062,150 +1237,197 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B13 chir_01 C3R O2 C4R C2R positiv -B13 chir_02 C4R C3R C5R O6R negativ -B13 chir_03 C1R O6R N1B C2R positiv -B13 chir_04 N1B C1R C2B C8B negativ -B13 chir_05 C2R C3R C1R O7R positiv -B13 chir_06 C2P O3 C3P C1P positiv -B13 chir_07 C17 C55 C54 C18 positiv -B13 chir_08 C18 C17 C60 C19 negativ -B13 chir_09 C19 C18 C1 N24 positiv -B13 chir_10 C1 C19 C2 C20 positiv -B13 chir_11 C2 C1 C3 C26 positiv -B13 chir_12 C3 C2 C4 C30 negativ -B13 chir_13 C4 C3 C5 N21 negativ -B13 chir_14 N24 C19 CO C16 negativ -B13 chir_15 C16 C17 N24 C15 negativ -B13 chir_16 C13 C14 C48 C12 negativ -B13 chir_17 C12 C13 C46 C47 negativ -B13 chir_18 C11 N23 C12 C10 positiv -B13 chir_19 C8 C9 C41 C7 negativ -B13 chir_20 C7 C8 C6 C36 positiv -B13 chir_21 CO N22 N24 N21 cross2 +B13 chir_1 P O2 O3 O4 both +B13 chir_2 C3R O2 C4R C2R positive +B13 chir_3 C4R O6R C3R C5R negative +B13 chir_4 C1R O6R N1B C2R positive +B13 chir_5 C2R O7R C1R C3R negative +B13 chir_6 C2P O3 C1P C3P negative +B13 chir_7 C17 C16 C18 C55 negative +B13 chir_8 C18 C19 C17 C60 negative +B13 chir_9 C19 N24 C1 C18 negative +B13 chir_10 C1 N21 C19 C2 negative +B13 chir_11 C2 C1 C3 C26 positive +B13 chir_12 C3 C4 C2 C30 positive +B13 chir_13 C13 C14 C12 C48 positive +B13 chir_14 C8 C9 C7 C41 positive +B13 chir_15 C7 C6 C8 C37 positive +B13 chir_16 C12 C11 C13 C47 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B13 plan-1 C2B 0.020 -B13 plan-1 N1B 0.020 -B13 plan-1 N3B 0.020 -B13 plan-1 H2B 0.020 -B13 plan-1 C9B 0.020 -B13 plan-1 C4B 0.020 -B13 plan-1 C8B 0.020 -B13 plan-1 C5B 0.020 -B13 plan-1 C6B 0.020 -B13 plan-1 C7B 0.020 -B13 plan-1 H4B 0.020 -B13 plan-1 O5B 0.020 -B13 plan-1 H6B 0.020 -B13 plan-1 H7B 0.020 -B13 plan-2 N59 0.020 -B13 plan-2 C1P 0.020 -B13 plan-2 C57 0.020 -B13 plan-2 HN59 0.020 -B13 plan-3 C57 0.020 -B13 plan-3 N59 0.020 -B13 plan-3 O58 0.020 -B13 plan-3 C56 0.020 -B13 plan-3 HN59 0.020 -B13 plan-4 C61 0.020 -B13 plan-4 C60 0.020 -B13 plan-4 N62 0.020 -B13 plan-4 O63 0.020 -B13 plan-4 H622 0.020 -B13 plan-4 H621 0.020 -B13 plan-5 N62 0.020 -B13 plan-5 C61 0.020 -B13 plan-5 H621 0.020 -B13 plan-5 H622 0.020 -B13 plan-6 C5 0.020 -B13 plan-6 C4 0.020 -B13 plan-6 C35 0.020 -B13 plan-6 C6 0.020 -B13 plan-7 C32 0.020 -B13 plan-7 C31 0.020 -B13 plan-7 N33 0.020 -B13 plan-7 O34 0.020 -B13 plan-7 H332 0.020 -B13 plan-7 H331 0.020 -B13 plan-8 N33 0.020 -B13 plan-8 C32 0.020 -B13 plan-8 H331 0.020 -B13 plan-8 H332 0.020 -B13 plan-9 C27 0.020 -B13 plan-9 C26 0.020 -B13 plan-9 N29 0.020 -B13 plan-9 O28 0.020 -B13 plan-9 H292 0.020 -B13 plan-9 H291 0.020 -B13 plan-10 N29 0.020 -B13 plan-10 C27 0.020 -B13 plan-10 H291 0.020 -B13 plan-10 H292 0.020 -B13 plan-11 N21 0.020 -B13 plan-11 C1 0.020 -B13 plan-11 C4 0.020 -B13 plan-11 CO 0.020 -B13 plan-12 C15 0.020 -B13 plan-12 C16 0.020 -B13 plan-12 C53 0.020 -B13 plan-12 C14 0.020 -B13 plan-13 C14 0.020 -B13 plan-13 C15 0.020 -B13 plan-13 N23 0.020 -B13 plan-13 C13 0.020 -B13 plan-14 N23 0.020 -B13 plan-14 CO 0.020 -B13 plan-14 C14 0.020 -B13 plan-14 C11 0.020 -B13 plan-15 C50 0.020 -B13 plan-15 C49 0.020 -B13 plan-15 N52 0.020 -B13 plan-15 O51 0.020 -B13 plan-15 H522 0.020 -B13 plan-15 H521 0.020 -B13 plan-16 N52 0.020 -B13 plan-16 C50 0.020 -B13 plan-16 H521 0.020 -B13 plan-16 H522 0.020 -B13 plan-17 C10 0.020 -B13 plan-17 C11 0.020 -B13 plan-17 C9 0.020 -B13 plan-17 H10 0.020 -B13 plan-18 C9 0.020 -B13 plan-18 C10 0.020 -B13 plan-18 N22 0.020 -B13 plan-18 C8 0.020 -B13 plan-18 H10 0.020 -B13 plan-19 N22 0.020 -B13 plan-19 CO 0.020 -B13 plan-19 C9 0.020 -B13 plan-19 C6 0.020 -B13 plan-20 C43 0.020 -B13 plan-20 C42 0.020 -B13 plan-20 N45 0.020 -B13 plan-20 O44 0.020 -B13 plan-20 H452 0.020 -B13 plan-20 H451 0.020 -B13 plan-21 N45 0.020 -B13 plan-21 C43 0.020 -B13 plan-21 H451 0.020 -B13 plan-21 H452 0.020 -B13 plan-22 C6 0.020 -B13 plan-22 C5 0.020 -B13 plan-22 N22 0.020 -B13 plan-22 C7 0.020 -B13 plan-23 C38 0.020 -B13 plan-23 C37 0.020 -B13 plan-23 O39 0.020 -B13 plan-23 N40 0.020 -B13 plan-23 H402 0.020 -B13 plan-23 H401 0.020 -B13 plan-24 N40 0.020 -B13 plan-24 C38 0.020 -B13 plan-24 H401 0.020 -B13 plan-24 H402 0.020 +B13 plan-1 C1R 0.020 +B13 plan-1 C2B 0.020 +B13 plan-1 C4B 0.020 +B13 plan-1 C7B 0.020 +B13 plan-1 C8B 0.020 +B13 plan-1 C9B 0.020 +B13 plan-1 H2B 0.020 +B13 plan-1 N1B 0.020 +B13 plan-1 N3B 0.020 +B13 plan-2 C4B 0.020 +B13 plan-2 C5B 0.020 +B13 plan-2 C6B 0.020 +B13 plan-2 C7B 0.020 +B13 plan-2 C8B 0.020 +B13 plan-2 C9B 0.020 +B13 plan-2 H4B 0.020 +B13 plan-2 H6B 0.020 +B13 plan-2 H7B 0.020 +B13 plan-2 N1B 0.020 +B13 plan-2 N3B 0.020 +B13 plan-2 O5B 0.020 +B13 plan-3 C1P 0.020 +B13 plan-3 C57 0.020 +B13 plan-3 HN59 0.020 +B13 plan-3 N59 0.020 +B13 plan-4 C56 0.020 +B13 plan-4 C57 0.020 +B13 plan-4 N59 0.020 +B13 plan-4 O58 0.020 +B13 plan-5 C60 0.020 +B13 plan-5 C61 0.020 +B13 plan-5 N62 0.020 +B13 plan-5 O63 0.020 +B13 plan-6 C61 0.020 +B13 plan-6 H621 0.020 +B13 plan-6 H622 0.020 +B13 plan-6 N62 0.020 +B13 plan-7 C3 0.020 +B13 plan-7 C4 0.020 +B13 plan-7 C5 0.020 +B13 plan-7 N21 0.020 +B13 plan-8 C35 0.020 +B13 plan-8 C4 0.020 +B13 plan-8 C5 0.020 +B13 plan-8 C6 0.020 +B13 plan-9 C31 0.020 +B13 plan-9 C32 0.020 +B13 plan-9 N33 0.020 +B13 plan-9 O34 0.020 +B13 plan-10 C32 0.020 +B13 plan-10 H331 0.020 +B13 plan-10 H332 0.020 +B13 plan-10 N33 0.020 +B13 plan-11 C26 0.020 +B13 plan-11 C27 0.020 +B13 plan-11 N29 0.020 +B13 plan-11 O28 0.020 +B13 plan-12 C27 0.020 +B13 plan-12 H291 0.020 +B13 plan-12 H292 0.020 +B13 plan-12 N29 0.020 +B13 plan-13 C15 0.020 +B13 plan-13 C16 0.020 +B13 plan-13 C17 0.020 +B13 plan-13 N24 0.020 +B13 plan-14 C14 0.020 +B13 plan-14 C15 0.020 +B13 plan-14 C16 0.020 +B13 plan-14 C53 0.020 +B13 plan-15 C13 0.020 +B13 plan-15 C14 0.020 +B13 plan-15 C15 0.020 +B13 plan-15 N23 0.020 +B13 plan-16 C49 0.020 +B13 plan-16 C50 0.020 +B13 plan-16 N52 0.020 +B13 plan-16 O51 0.020 +B13 plan-17 C50 0.020 +B13 plan-17 H521 0.020 +B13 plan-17 H522 0.020 +B13 plan-17 N52 0.020 +B13 plan-18 C10 0.020 +B13 plan-18 C11 0.020 +B13 plan-18 C12 0.020 +B13 plan-18 N23 0.020 +B13 plan-19 C10 0.020 +B13 plan-19 C11 0.020 +B13 plan-19 C9 0.020 +B13 plan-19 H10 0.020 +B13 plan-20 C10 0.020 +B13 plan-20 C8 0.020 +B13 plan-20 C9 0.020 +B13 plan-20 N22 0.020 +B13 plan-21 C42 0.020 +B13 plan-21 C43 0.020 +B13 plan-21 N45 0.020 +B13 plan-21 O44 0.020 +B13 plan-22 C43 0.020 +B13 plan-22 H451 0.020 +B13 plan-22 H452 0.020 +B13 plan-22 N45 0.020 +B13 plan-23 C5 0.020 +B13 plan-23 C6 0.020 +B13 plan-23 C7 0.020 +B13 plan-23 N22 0.020 +B13 plan-24 C37 0.020 +B13 plan-24 C38 0.020 +B13 plan-24 N40 0.020 +B13 plan-24 O39 0.020 +B13 plan-25 C38 0.020 +B13 plan-25 H401 0.020 +B13 plan-25 H402 0.020 +B13 plan-25 N40 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B13 ring-1 N1B YES +B13 ring-1 C2B YES +B13 ring-1 N3B YES +B13 ring-1 C9B YES +B13 ring-1 C8B YES +B13 ring-2 C9B YES +B13 ring-2 C4B YES +B13 ring-2 C5B YES +B13 ring-2 C6B YES +B13 ring-2 C7B YES +B13 ring-2 C8B YES +B13 ring-3 C3R NO +B13 ring-3 C4R NO +B13 ring-3 O6R NO +B13 ring-3 C1R NO +B13 ring-3 C2R NO +B13 ring-4 C17 NO +B13 ring-4 C18 NO +B13 ring-4 C19 NO +B13 ring-4 N24 NO +B13 ring-4 C16 NO +B13 ring-5 C1 NO +B13 ring-5 C2 NO +B13 ring-5 C3 NO +B13 ring-5 C4 NO +B13 ring-5 N21 NO +B13 ring-6 C14 NO +B13 ring-6 N23 NO +B13 ring-6 C13 NO +B13 ring-6 C12 NO +B13 ring-6 C11 NO +B13 ring-7 C9 NO +B13 ring-7 N22 NO +B13 ring-7 C8 NO +B13 ring-7 C7 NO +B13 ring-7 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B13 acedrg 290 "dictionary generator" +B13 acedrg_database 12 "data source" +B13 rdkit 2019.09.1 "Chemoinformatics tool" +B13 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +B13 servalcat 0.4.62 'optimization tool' diff --git a/b/B1M.cif b/b/B1M.cif index 98cf093302..b11ee11fca 100644 --- a/b/B1M.cif +++ b/b/B1M.cif @@ -7,194 +7,196 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B1M B1M 'CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE ' NON-POLYMER 176 91 . +B1M B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE NON-POLYMER 175 90 . data_comp_B1M + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B1M O5 O OP -0.500 0.429 -0.386 -1.135 -B1M P P P 0.000 -1.008 -0.398 -1.643 -B1M O4 O OP -0.500 -2.020 -0.032 -0.565 -B1M O2 O O2 0.000 -1.166 0.786 -2.688 -B1M C3R C CH1 0.000 -0.998 1.916 -1.773 -B1M H3R H H 0.000 -0.827 1.532 -0.757 -B1M C4R C CH1 0.000 -2.214 2.829 -1.759 -B1M H4R H H 0.000 -2.689 2.646 -2.733 -B1M C5R C CH2 0.000 -3.391 2.809 -0.770 -B1M H5R1 H H 0.000 -3.117 3.154 0.230 -B1M H5R2 H H 0.000 -3.874 1.832 -0.697 -B1M O8R O OH1 0.000 -4.309 3.761 -1.378 -B1M HOR8 H H 0.000 -5.108 3.838 -0.836 -B1M O6R O O2 0.000 -1.679 4.154 -1.885 -B1M C1R C CH1 0.000 -0.248 4.212 -2.060 -B1M H1R H H 0.000 0.164 4.580 -1.110 -B1M N1B N NR5 0.000 0.106 5.222 -3.086 -B1M C2B C CR15 0.000 -0.708 5.620 -4.068 -B1M H2B H H 0.000 -1.770 5.417 -4.117 -B1M N3B N NRD5 0.000 -0.002 6.319 -4.995 -B1M C9B C CR56 0.000 1.176 6.677 -4.487 -B1M C4B C CR16 0.000 2.199 7.512 -4.944 -B1M H4B H H 0.000 2.149 8.072 -5.869 -B1M C5B C CR6 0.000 3.280 7.545 -4.088 -B1M O5M O O2 0.000 4.421 8.256 -4.328 -B1M C5O C CH3 0.000 5.542 8.378 -3.446 -B1M HO53 H H 0.000 6.281 8.991 -3.894 -B1M HO52 H H 0.000 5.230 8.815 -2.533 -B1M HO51 H H 0.000 5.949 7.418 -3.255 -B1M C6B C CR16 0.000 3.023 7.178 -2.773 -B1M H6B H H 0.000 3.894 7.113 -2.132 -B1M C7B C CR16 0.000 1.802 6.879 -2.156 -B1M H7B H H 0.000 1.515 7.142 -1.145 -B1M C8B C CR56 0.000 1.038 6.193 -3.062 -B1M C2R C CH1 0.000 0.216 2.780 -2.197 -B1M H2R H H 0.000 1.019 2.615 -1.465 -B1M O7R O OH1 0.000 0.745 2.514 -3.491 -B1M HOR7 H H 0.000 1.565 3.011 -3.610 -B1M O3 O O2 0.000 -1.412 -1.888 -2.016 -B1M C2P C CH1 0.000 -1.574 -2.588 -0.742 -B1M H2P H H 0.000 -1.467 -1.849 0.064 -B1M C3P C CH3 0.000 -0.492 -3.652 -0.551 -B1M H3P3 H H 0.000 -0.551 -4.363 -1.335 -B1M H3P2 H H 0.000 0.463 -3.193 -0.564 -B1M H3P1 H H 0.000 -0.636 -4.141 0.378 -B1M C1P C CH2 0.000 -2.926 -3.247 -0.590 -B1M H1P1 H H 0.000 -2.912 -3.829 0.334 -B1M H1P2 H H 0.000 -3.068 -3.918 -1.440 -B1M N59 N NH1 0.000 -4.004 -2.295 -0.543 -B1M H59 H H 0.000 -3.819 -1.305 -0.472 -B1M C57 C C 0.000 -5.251 -2.757 -0.597 -B1M O58 O O 0.000 -5.548 -3.947 -0.627 -B1M C56 C CH2 0.000 -6.268 -1.653 -0.462 -B1M H561 H H 0.000 -6.205 -0.936 -1.284 -B1M H562 H H 0.000 -6.174 -1.124 0.489 -B1M C55 C CH2 0.000 -7.599 -2.365 -0.514 -B1M H551 H H 0.000 -7.662 -3.016 0.360 -B1M H552 H H 0.000 -7.616 -2.972 -1.421 -B1M C17 C CT 0.000 -8.758 -1.424 -0.521 -B1M C54 C CH3 0.000 -8.777 -0.587 -1.807 -B1M H543 H H 0.000 -9.694 -0.060 -1.875 -B1M H542 H H 0.000 -7.975 0.106 -1.792 -B1M H541 H H 0.000 -8.675 -1.224 -2.648 -B1M C18 C CH1 0.000 -8.752 -0.494 0.741 -B1M H18 H H 0.000 -8.163 -0.988 1.527 -B1M C60 C CH2 0.000 -8.255 0.948 0.611 -B1M H601 H H 0.000 -7.353 0.916 -0.004 -B1M H602 H H 0.000 -7.996 1.286 1.616 -B1M C61 C C 0.000 -9.250 1.903 -0.002 -B1M N62 N NH2 0.000 -8.761 3.050 -0.505 -B1M H622 H H 0.000 -7.767 3.242 -0.464 -B1M H621 H H 0.000 -9.383 3.728 -0.928 -B1M O63 O O 0.000 -10.332 1.533 -0.460 -B1M C19 C C 0.000 -10.209 -0.417 1.217 -B1M C1 C CT 0.000 -10.807 -0.180 2.639 -B1M C20 C CH3 0.000 -10.396 -1.373 3.496 -B1M H203 H H 0.000 -9.340 -1.412 3.565 -B1M H202 H H 0.000 -10.809 -1.270 4.466 -B1M H201 H H 0.000 -10.754 -2.266 3.053 -B1M N24 N NT 1.000 -10.974 -1.114 0.179 -B1M CO CO CO 0.000 -12.693 -1.342 0.887 -B1M C16 C C 0.000 -10.128 -2.136 -0.401 -B1M C15 C C 0.000 -10.596 -3.277 -0.857 -B1M C53 C CH3 0.000 -9.901 -4.004 -1.980 -B1M H533 H H 0.000 -10.474 -4.849 -2.265 -B1M H532 H H 0.000 -9.796 -3.355 -2.811 -B1M H531 H H 0.000 -8.943 -4.322 -1.658 -B1M C14 C C 0.000 -12.004 -3.588 -0.628 -B1M N23 N NT 1.000 -12.924 -3.027 0.305 -B1M C13 C CH1 0.000 -12.714 -4.940 -0.865 -B1M H13 H H 0.000 -12.473 -5.360 -1.852 -B1M C48 C CH2 0.000 -12.218 -5.845 0.280 -B1M H481 H H 0.000 -12.747 -6.798 0.202 -B1M H482 H H 0.000 -12.481 -5.361 1.223 -B1M C49 C CH2 0.000 -10.727 -6.090 0.235 -B1M H491 H H 0.000 -10.205 -5.273 0.739 -B1M H492 H H 0.000 -10.394 -6.147 -0.803 -B1M C50 C C 0.000 -10.421 -7.396 0.939 -B1M N52 N NH2 0.000 -9.170 -7.840 0.683 -B1M H522 H H 0.000 -8.553 -7.311 0.078 -B1M H521 H H 0.000 -8.839 -8.706 1.094 -B1M O51 O O 0.000 -10.983 -7.778 1.960 -B1M C12 C CT 0.000 -14.265 -4.644 -0.714 -B1M C46 C CH3 0.000 -14.805 -5.208 0.624 -B1M H463 H H 0.000 -14.771 -6.269 0.607 -B1M H462 H H 0.000 -14.211 -4.854 1.429 -B1M H461 H H 0.000 -15.808 -4.894 0.768 -B1M C47 C CH3 0.000 -15.141 -5.199 -1.834 -B1M H473 H H 0.000 -15.135 -6.257 -1.797 -B1M H472 H H 0.000 -16.133 -4.847 -1.714 -B1M H471 H H 0.000 -14.764 -4.877 -2.770 -B1M C11 C C 0.000 -14.144 -3.125 -0.475 -B1M C10 C C1 0.000 -14.802 -2.176 -1.120 -B1M H10 H H 0.000 -15.417 -2.474 -1.953 -B1M C9 C C 0.000 -14.756 -0.749 -0.787 -B1M N22 N NT 1.000 -13.756 -0.124 -0.040 -B1M C8 C CH1 0.000 -15.740 0.342 -1.210 -B1M H8 H H 0.000 -15.419 0.675 -2.207 -B1M C41 C CH2 0.000 -17.147 -0.223 -1.380 -B1M H411 H H 0.000 -17.846 0.597 -1.562 -B1M H412 H H 0.000 -17.437 -0.751 -0.469 -B1M C42 C CH2 0.000 -17.175 -1.189 -2.560 -B1M H421 H H 0.000 -16.905 -2.196 -2.234 -B1M H422 H H 0.000 -16.482 -0.861 -3.337 -B1M C43 C C 0.000 -18.584 -1.196 -3.109 -B1M N45 N NH2 0.000 -18.833 -1.967 -4.189 -B1M H452 H H 0.000 -18.091 -2.516 -4.607 -B1M H451 H H 0.000 -19.763 -2.002 -4.590 -B1M O44 O O 0.000 -19.548 -0.732 -2.506 -B1M C7 C CT 0.000 -15.497 1.565 -0.237 -B1M C36 C CH3 0.000 -16.850 1.932 0.382 -B1M H363 H H 0.000 -17.536 2.180 -0.387 -B1M H362 H H 0.000 -17.223 1.108 0.934 -B1M H361 H H 0.000 -16.731 2.763 1.028 -B1M C37 C CH2 0.000 -14.840 2.808 -0.883 -B1M H371 H H 0.000 -14.494 3.444 -0.066 -B1M H372 H H 0.000 -15.622 3.327 -1.441 -B1M C38 C C 0.000 -13.683 2.494 -1.805 -B1M N40 N NH2 0.000 -13.307 3.512 -2.611 -B1M H402 H H 0.000 -13.790 4.402 -2.570 -B1M H401 H H 0.000 -12.540 3.393 -3.263 -B1M O39 O O 0.000 -12.796 1.712 -1.478 -B1M C6 C C 0.000 -14.492 0.871 0.682 -B1M C5 C C 0.000 -13.972 1.403 1.718 -B1M C35 C CH3 0.000 -14.811 2.481 2.373 -B1M H353 H H 0.000 -14.184 3.140 2.917 -B1M H352 H H 0.000 -15.333 3.028 1.629 -B1M H351 H H 0.000 -15.510 2.037 3.035 -B1M C4 C C 0.000 -13.060 0.688 2.624 -B1M N21 N NT 1.000 -12.299 -0.545 2.522 -B1M C3 C CH1 0.000 -12.297 1.528 3.664 -B1M H3 H H 0.000 -12.477 2.599 3.496 -B1M C30 C CH2 0.000 -12.611 1.167 5.076 -B1M H301 H H 0.000 -11.698 1.304 5.659 -B1M H302 H H 0.000 -12.894 0.112 5.088 -B1M C31 C CH2 0.000 -13.718 1.992 5.673 -B1M H311 H H 0.000 -14.581 2.106 5.013 -B1M H312 H H 0.000 -13.392 2.975 6.018 -B1M C32 C C 0.000 -14.102 1.140 6.863 -B1M N33 N NH2 0.000 -15.416 1.174 7.167 -B1M H332 H H 0.000 -16.054 1.737 6.616 -B1M H331 H H 0.000 -15.775 0.638 7.948 -B1M O34 O O 0.000 -13.450 0.178 7.275 -B1M C2 C CT 0.000 -10.831 1.193 3.410 -B1M C25 C CH3 0.000 -9.811 1.181 4.540 -B1M H253 H H 0.000 -9.747 2.148 4.968 -B1M H252 H H 0.000 -10.112 0.487 5.281 -B1M H251 H H 0.000 -8.864 0.901 4.158 -B1M C26 C CH2 0.000 -10.641 2.313 2.444 -B1M H261 H H 0.000 -11.630 2.497 2.018 -B1M H262 H H 0.000 -9.980 1.918 1.670 -B1M C27 C C 0.000 -10.079 3.594 2.976 -B1M O28 O O 0.000 -10.416 4.126 4.029 -B1M N29 N NH2 0.000 -9.177 4.231 2.193 -B1M H292 H H 0.000 -8.909 3.841 1.296 -B1M H291 H H 0.000 -8.759 5.104 2.498 +B1M CO CO CO CO 0.00 22.797 2.696 45.212 +B1M N21 N21 N NRD5 0 21.263 2.131 46.077 +B1M N22 N22 N NRD5 0 22.290 4.482 45.491 +B1M N23 N23 N NRD5 0 24.184 3.194 43.985 +B1M N24 N24 N NRD5 0 23.227 0.885 45.474 +B1M C1 C1 C CT 0 20.852 0.731 45.838 +B1M C20 C20 C CH3 0 19.981 0.903 44.585 +B1M C2 C2 C CT 0 20.248 0.338 47.233 +B1M C25 C25 C CH3 0 19.087 -0.690 47.145 +B1M C26 C26 C CH2 0 21.357 -0.274 48.175 +B1M C27 C27 C C 0 21.003 -0.616 49.619 +B1M O28 O28 O O 0 20.471 -1.703 49.874 +B1M N29 N29 N NH2 0 21.313 0.239 50.593 +B1M C3 C3 C CH1 0 19.823 1.747 47.820 +B1M C30 C30 C CH2 0 18.411 2.373 47.591 +B1M C31 C31 C CH2 0 17.392 2.202 48.728 +B1M C32 C32 C C 0 15.961 2.489 48.314 +B1M O34 O34 O O 0 15.264 1.576 47.857 +B1M N33 N33 N NH2 0 15.493 3.723 48.460 +B1M C4 C4 C CR5 0 20.868 2.660 47.193 +B1M C5 C5 C C 0 21.412 3.862 47.610 +B1M C35 C35 C CH3 0 21.807 4.044 49.071 +B1M C6 C6 C CR5 0 21.702 4.849 46.665 +B1M C7 C7 C CT 0 21.415 6.369 46.666 +B1M C36 C36 C CH3 0 19.934 6.606 47.039 +B1M C37 C37 C CH2 0 22.356 7.162 47.651 +B1M C38 C38 C C 0 22.328 8.684 47.691 +B1M O39 O39 O O 0 21.453 9.256 48.352 +B1M N40 N40 N NH2 0 23.261 9.376 47.038 +B1M C8 C8 C CH1 0 21.813 6.766 45.193 +B1M C41 C41 C CH2 0 20.728 6.952 44.095 +B1M C42 C42 C CH2 0 21.161 7.710 42.830 +B1M C43 C43 C C 0 19.998 8.167 41.970 +B1M O44 O44 O O 0 19.507 9.287 42.150 +B1M N45 N45 N NH2 0 19.537 7.339 41.040 +B1M C9 C9 C CR5 0 22.709 5.583 44.862 +B1M C10 C10 C C1 0 23.823 5.578 44.043 +B1M C11 C11 C CR5 0 24.570 4.456 43.650 +B1M C12 C12 C CT 0 25.889 4.481 42.864 +B1M C46 C46 C CH3 0 25.722 5.262 41.538 +B1M C47 C47 C CH3 0 26.982 5.175 43.711 +B1M C13 C13 C CH1 0 26.188 2.950 42.763 +B1M C48 C48 C CH2 0 26.051 2.134 41.448 +B1M C49 C49 C CH2 0 27.284 2.105 40.530 +B1M C50 C50 C C 0 26.972 1.904 39.059 +B1M O51 O51 O O 0 27.074 0.777 38.561 +B1M N52 N52 N NH2 0 26.606 2.960 38.343 +B1M C14 C14 C CR5 0 25.247 2.364 43.821 +B1M C15 C15 C C 0 25.389 1.203 44.581 +B1M C53 C53 C CH3 0 26.727 0.922 45.257 +B1M C16 C16 C CR5 0 24.298 0.373 44.866 +B1M C17 C17 C CT 0 24.102 -1.143 44.651 +B1M C54 C54 C CH3 0 24.669 -1.881 45.893 +B1M C55 C55 C CH2 0 24.821 -1.715 43.389 +B1M C56 C56 C CH2 0 24.306 -1.309 41.997 +B1M C57 C57 C C 0 25.194 -1.704 40.835 +B1M O58 O58 O O 0 26.345 -1.248 40.752 +B1M N59 N59 N NH1 0 24.648 -2.465 39.866 +B1M C18 C18 C CH1 0 22.528 -1.119 44.601 +B1M C60 C60 C CH2 0 21.706 -2.358 45.001 +B1M C61 C61 C C 0 21.921 -3.565 44.108 +B1M O63 O63 O O 0 22.812 -4.381 44.366 +B1M N62 N62 N NH2 0 21.121 -3.706 43.052 +B1M C19 C19 C CR5 0 22.181 0.147 45.340 +B1M C1P C1P C CH2 0 25.092 -2.528 38.478 +B1M C2P C2P C CH1 0 24.548 -1.376 37.631 +B1M C3P C3P C CH3 0 25.304 -1.149 36.340 +B1M O3 O3 O O2 0 23.152 -1.619 37.291 +B1M O4 O4 O O 0 22.012 -1.718 39.550 +B1M O5 O5 O OP -1 20.687 -1.402 37.396 +B1M P P P P 0 21.928 -1.135 38.181 +B1M O2 O2 O O2 0 22.201 0.450 38.286 +B1M C3R C3R C CH1 0 21.921 1.353 37.217 +B1M C2R C2R C CH1 0 20.576 2.087 37.380 +B1M O7R O7R O OH1 0 19.623 1.301 38.071 +B1M C1R C1R C CH1 0 20.956 3.360 38.129 +B1M O6R O6R O O2 0 22.337 3.603 37.849 +B1M C4R C4R C CH1 0 22.977 2.468 37.226 +B1M C5R C5R C CH2 0 23.548 2.899 35.888 +B1M O8R O8R O OH1 0 22.607 3.574 35.068 +B1M N1B N1B N NR5 0 20.751 3.325 39.575 +B1M C8B C8B C CR56 0 19.599 3.706 40.243 +B1M C2B C2B C CR15 0 21.627 2.924 40.530 +B1M N3B N3B N NRD5 0 21.148 3.013 41.748 +B1M C9B C9B C CR56 0 19.857 3.507 41.606 +B1M C4B C4B C CR16 0 18.882 3.801 42.563 +B1M C5B C5B C CR6 0 17.660 4.280 42.121 +B1M C6B C6B C CR16 0 17.415 4.487 40.751 +B1M C7B C7B C CR16 0 18.371 4.198 39.806 +B1M O5M O5M O O 0 16.637 4.609 42.983 +B1M C5O C5O C CH3 0 15.752 3.575 43.421 +B1M H201 H201 H H 0 19.697 0.049 44.270 +B1M H202 H202 H H 0 20.482 1.340 43.897 +B1M H203 H203 H H 0 19.215 1.429 44.794 +B1M H251 H251 H H 0 18.681 -0.806 48.023 +B1M H252 H252 H H 0 19.427 -1.548 46.837 +B1M H253 H253 H H 0 18.405 -0.379 46.525 +B1M H261 H261 H H 0 22.128 0.347 48.196 +B1M H262 H262 H H 0 21.685 -1.110 47.757 +B1M H291 H291 H H 0 21.117 0.041 51.435 +B1M H292 H292 H H 0 21.706 1.013 50.408 +B1M H3 H3 H H 0 19.991 1.739 48.787 +B1M H301 H301 H H 0 18.024 1.994 46.770 +B1M H302 H302 H H 0 18.521 3.340 47.434 +B1M H311 H311 H H 0 17.633 2.796 49.453 +B1M H312 H312 H H 0 17.440 1.294 49.061 +B1M H331 H331 H H 0 14.656 3.900 48.222 +B1M H332 H332 H H 0 15.995 4.380 48.788 +B1M H351 H351 H H 0 21.866 3.181 49.509 +B1M H352 H352 H H 0 21.141 4.588 49.519 +B1M H353 H353 H H 0 22.669 4.486 49.120 +B1M H361 H361 H H 0 19.795 6.385 47.981 +B1M H362 H362 H H 0 19.360 6.035 46.495 +B1M H363 H363 H H 0 19.700 7.543 46.891 +B1M H371 H371 H H 0 23.270 6.889 47.469 +B1M H372 H372 H H 0 22.159 6.860 48.551 +B1M H401 H401 H H 0 23.254 10.263 47.065 +B1M H402 H402 H H 0 23.890 8.958 46.567 +B1M H8 H8 H H 0 22.399 7.568 45.189 +B1M H411 H411 H H 0 19.966 7.439 44.478 +B1M H412 H412 H H 0 20.400 6.063 43.825 +B1M H421 H421 H H 0 21.735 7.136 42.303 +B1M H422 H422 H H 0 21.677 8.488 43.089 +B1M H451 H451 H H 0 18.856 7.593 40.531 +B1M H452 H452 H H 0 19.895 6.535 40.912 +B1M H10 H10 H H 0 24.106 6.419 43.721 +B1M H461 H461 H H 0 25.575 6.212 41.725 +B1M H462 H462 H H 0 24.953 4.914 41.049 +B1M H463 H463 H H 0 26.526 5.160 40.991 +B1M H471 H471 H H 0 27.845 5.119 43.252 +B1M H472 H472 H H 0 27.052 4.737 44.582 +B1M H473 H473 H H 0 26.751 6.116 43.846 +B1M H13 H13 H H 0 27.105 2.784 43.109 +B1M H481 H481 H H 0 25.282 2.476 40.936 +B1M H482 H482 H H 0 25.845 1.210 41.686 +B1M H491 H491 H H 0 27.866 1.389 40.821 +B1M H492 H492 H H 0 27.771 2.937 40.627 +B1M H521 H521 H H 0 26.424 2.858 37.480 +B1M H522 H522 H H 0 26.537 3.770 38.705 +B1M H531 H531 H H 0 27.244 1.741 45.322 +B1M H532 H532 H H 0 27.220 0.270 44.736 +B1M H533 H533 H H 0 26.571 0.572 46.148 +B1M H541 H541 H H 0 25.632 -1.745 45.950 +B1M H542 H542 H H 0 24.489 -2.839 45.825 +B1M H543 H543 H H 0 24.249 -1.531 46.703 +B1M H551 H551 H H 0 24.786 -2.692 43.433 +B1M H552 H552 H H 0 25.764 -1.461 43.436 +B1M H561 H561 H H 0 24.184 -0.350 41.981 +B1M H562 H562 H H 0 23.434 -1.705 41.863 +B1M H59 H59 H H 0 23.920 -2.907 40.069 +B1M H18 H18 H H 0 22.229 -0.913 43.686 +B1M H601 H601 H H 0 20.756 -2.126 44.975 +B1M H602 H602 H H 0 21.911 -2.610 45.924 +B1M H621 H621 H H 0 21.220 -4.403 42.512 +B1M H622 H622 H H 0 20.485 -3.108 42.877 +B1M H1P1 H1P1 H H 0 24.789 -3.381 38.087 +B1M H1P2 H1P2 H H 0 26.078 -2.516 38.458 +B1M H2P H2P H H 0 24.620 -0.560 38.194 +B1M H3P1 H3P1 H H 0 24.904 -0.405 35.858 +B1M H3P2 H3P2 H H 0 25.259 -1.950 35.790 +B1M H3P3 H3P3 H H 0 26.233 -0.943 36.537 +B1M H3R H3R H H 0 21.918 0.872 36.355 +B1M H2R H2R H H 0 20.237 2.323 36.478 +B1M HOR7 HOR7 H H 0 18.861 1.655 38.031 +B1M H1R H1R H H 0 20.435 4.118 37.752 +B1M H4R H4R H H 0 23.731 2.183 37.801 +B1M H5R1 H5R1 H H 0 23.885 2.112 35.410 +B1M H5R2 H5R2 H H 0 24.313 3.489 36.048 +B1M HOR8 HOR8 H H 0 22.980 3.789 34.340 +B1M H2B H2B H H 0 22.490 2.616 40.325 +B1M H4B H4B H H 0 19.051 3.667 43.486 +B1M H6B H6B H H 0 16.578 4.818 40.478 +B1M H7B H7B H H 0 18.193 4.334 38.892 +B1M HO51 HO51 H H 0 15.311 3.180 42.651 +B1M HO52 HO52 H H 0 15.085 3.951 44.018 +B1M HO53 HO53 H H 0 16.259 2.892 43.889 loop_ _chem_comp_tree.comp_id @@ -202,389 +204,570 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B1M O5 n/a P START -B1M P O5 O3 . -B1M O4 P . . -B1M O2 P C3R . -B1M C3R O2 C4R . -B1M H3R C3R . . -B1M C4R C3R O6R . -B1M H4R C4R . . -B1M C5R C4R O8R . -B1M H5R1 C5R . . -B1M H5R2 C5R . . -B1M O8R C5R HOR8 . -B1M HOR8 O8R . . -B1M O6R C4R C1R . -B1M C1R O6R C2R . -B1M H1R C1R . . -B1M N1B C1R C2B . -B1M C2B N1B N3B . -B1M H2B C2B . . -B1M N3B C2B C9B . -B1M C9B N3B C4B . -B1M C4B C9B C5B . -B1M H4B C4B . . -B1M C5B C4B C6B . -B1M O5M C5B C5O . -B1M C5O O5M HO51 . -B1M HO53 C5O . . -B1M HO52 C5O . . -B1M HO51 C5O . . -B1M C6B C5B C7B . -B1M H6B C6B . . -B1M C7B C6B C8B . -B1M H7B C7B . . -B1M C8B C7B . . -B1M C2R C1R O7R . -B1M H2R C2R . . -B1M O7R C2R HOR7 . -B1M HOR7 O7R . . -B1M O3 P C2P . -B1M C2P O3 C1P . -B1M H2P C2P . . -B1M C3P C2P H3P1 . -B1M H3P3 C3P . . -B1M H3P2 C3P . . -B1M H3P1 C3P . . -B1M C1P C2P N59 . -B1M H1P1 C1P . . -B1M H1P2 C1P . . -B1M N59 C1P C57 . -B1M H59 N59 . . -B1M C57 N59 C56 . -B1M O58 C57 . . -B1M C56 C57 C55 . -B1M H561 C56 . . -B1M H562 C56 . . -B1M C55 C56 C17 . -B1M H551 C55 . . -B1M H552 C55 . . -B1M C17 C55 C16 . -B1M C54 C17 H541 . -B1M H543 C54 . . -B1M H542 C54 . . -B1M H541 C54 . . -B1M C18 C17 C19 . -B1M H18 C18 . . -B1M C60 C18 C61 . -B1M H601 C60 . . -B1M H602 C60 . . -B1M C61 C60 O63 . -B1M N62 C61 H621 . -B1M H622 N62 . . -B1M H621 N62 . . -B1M O63 C61 . . -B1M C19 C18 N24 . -B1M C1 C19 C20 . -B1M C20 C1 H201 . -B1M H203 C20 . . -B1M H202 C20 . . -B1M H201 C20 . . -B1M N24 C19 CO . -B1M CO N24 . . -B1M C16 C17 C15 . -B1M C15 C16 C14 . -B1M C53 C15 H531 . -B1M H533 C53 . . -B1M H532 C53 . . -B1M H531 C53 . . -B1M C14 C15 C13 . -B1M N23 C14 . . -B1M C13 C14 C12 . -B1M H13 C13 . . -B1M C48 C13 C49 . -B1M H481 C48 . . -B1M H482 C48 . . -B1M C49 C48 C50 . -B1M H491 C49 . . -B1M H492 C49 . . -B1M C50 C49 O51 . -B1M N52 C50 H521 . -B1M H522 N52 . . -B1M H521 N52 . . -B1M O51 C50 . . -B1M C12 C13 C11 . -B1M C46 C12 H461 . -B1M H463 C46 . . -B1M H462 C46 . . -B1M H461 C46 . . -B1M C47 C12 H471 . -B1M H473 C47 . . -B1M H472 C47 . . -B1M H471 C47 . . -B1M C11 C12 C10 . -B1M C10 C11 C9 . -B1M H10 C10 . . -B1M C9 C10 C8 . -B1M N22 C9 . . -B1M C8 C9 C7 . -B1M H8 C8 . . -B1M C41 C8 C42 . -B1M H411 C41 . . -B1M H412 C41 . . -B1M C42 C41 C43 . -B1M H421 C42 . . -B1M H422 C42 . . -B1M C43 C42 O44 . -B1M N45 C43 H451 . -B1M H452 N45 . . -B1M H451 N45 . . -B1M O44 C43 . . -B1M C7 C8 C6 . -B1M C36 C7 H361 . -B1M H363 C36 . . -B1M H362 C36 . . -B1M H361 C36 . . -B1M C37 C7 C38 . -B1M H371 C37 . . -B1M H372 C37 . . -B1M C38 C37 O39 . -B1M N40 C38 H401 . -B1M H402 N40 . . -B1M H401 N40 . . -B1M O39 C38 . . -B1M C6 C7 C5 . -B1M C5 C6 C4 . -B1M C35 C5 H351 . -B1M H353 C35 . . -B1M H352 C35 . . -B1M H351 C35 . . -B1M C4 C5 C3 . -B1M N21 C4 . . -B1M C3 C4 C2 . -B1M H3 C3 . . -B1M C30 C3 C31 . -B1M H301 C30 . . -B1M H302 C30 . . -B1M C31 C30 C32 . -B1M H311 C31 . . -B1M H312 C31 . . -B1M C32 C31 O34 . -B1M N33 C32 H331 . -B1M H332 N33 . . -B1M H331 N33 . . -B1M O34 C32 . . -B1M C2 C3 C26 . -B1M C25 C2 H251 . -B1M H253 C25 . . -B1M H252 C25 . . -B1M H251 C25 . . -B1M C26 C2 C27 . -B1M H261 C26 . . -B1M H262 C26 . . -B1M C27 C26 N29 . -B1M O28 C27 . . -B1M N29 C27 H291 . -B1M H292 N29 . . -B1M H291 N29 . END -B1M CO N21 . ADD -B1M CO N22 . ADD -B1M CO N23 . ADD -B1M N21 C1 . ADD -B1M N22 C6 . ADD -B1M N23 C11 . ADD -B1M N24 C16 . ADD -B1M C1 C2 . ADD -B1M C3R C2R . ADD -B1M N1B C8B . ADD -B1M C8B C9B . ADD +B1M O5 n/a P START +B1M P O5 O3 . +B1M O4 P . . +B1M O2 P C3R . +B1M C3R O2 C4R . +B1M H3R C3R . . +B1M C4R C3R O6R . +B1M H4R C4R . . +B1M C5R C4R O8R . +B1M H5R1 C5R . . +B1M H5R2 C5R . . +B1M O8R C5R HOR8 . +B1M HOR8 O8R . . +B1M O6R C4R C1R . +B1M C1R O6R C2R . +B1M H1R C1R . . +B1M N1B C1R C2B . +B1M C2B N1B N3B . +B1M H2B C2B . . +B1M N3B C2B C9B . +B1M C9B N3B C4B . +B1M C4B C9B C5B . +B1M H4B C4B . . +B1M C5B C4B C6B . +B1M O5M C5B C5O . +B1M C5O O5M HO51 . +B1M HO53 C5O . . +B1M HO52 C5O . . +B1M HO51 C5O . . +B1M C6B C5B C7B . +B1M H6B C6B . . +B1M C7B C6B C8B . +B1M H7B C7B . . +B1M C8B C7B . . +B1M C2R C1R O7R . +B1M H2R C2R . . +B1M O7R C2R HOR7 . +B1M HOR7 O7R . . +B1M O3 P C2P . +B1M C2P O3 C1P . +B1M H2P C2P . . +B1M C3P C2P H3P1 . +B1M H3P3 C3P . . +B1M H3P2 C3P . . +B1M H3P1 C3P . . +B1M C1P C2P N59 . +B1M H1P1 C1P . . +B1M H1P2 C1P . . +B1M N59 C1P C57 . +B1M H59 N59 . . +B1M C57 N59 C56 . +B1M O58 C57 . . +B1M C56 C57 C55 . +B1M H561 C56 . . +B1M H562 C56 . . +B1M C55 C56 C17 . +B1M H551 C55 . . +B1M H552 C55 . . +B1M C17 C55 C16 . +B1M C54 C17 H541 . +B1M H543 C54 . . +B1M H542 C54 . . +B1M H541 C54 . . +B1M C18 C17 C19 . +B1M H18 C18 . . +B1M C60 C18 C61 . +B1M H601 C60 . . +B1M H602 C60 . . +B1M C61 C60 O63 . +B1M N62 C61 H621 . +B1M H622 N62 . . +B1M H621 N62 . . +B1M O63 C61 . . +B1M C19 C18 N24 . +B1M C1 C19 C20 . +B1M C20 C1 H201 . +B1M H203 C20 . . +B1M H202 C20 . . +B1M H201 C20 . . +B1M N24 C19 CO . +B1M CO N24 . . +B1M C16 C17 C15 . +B1M C15 C16 C14 . +B1M C53 C15 H531 . +B1M H533 C53 . . +B1M H532 C53 . . +B1M H531 C53 . . +B1M C14 C15 C13 . +B1M N23 C14 . . +B1M C13 C14 C12 . +B1M H13 C13 . . +B1M C48 C13 C49 . +B1M H481 C48 . . +B1M H482 C48 . . +B1M C49 C48 C50 . +B1M H491 C49 . . +B1M H492 C49 . . +B1M C50 C49 O51 . +B1M N52 C50 H521 . +B1M H522 N52 . . +B1M H521 N52 . . +B1M O51 C50 . . +B1M C12 C13 C11 . +B1M C46 C12 H461 . +B1M H463 C46 . . +B1M H462 C46 . . +B1M H461 C46 . . +B1M C47 C12 H471 . +B1M H473 C47 . . +B1M H472 C47 . . +B1M H471 C47 . . +B1M C11 C12 C10 . +B1M C10 C11 C9 . +B1M H10 C10 . . +B1M C9 C10 C8 . +B1M N22 C9 . . +B1M C8 C9 C7 . +B1M H8 C8 . . +B1M C41 C8 C42 . +B1M H411 C41 . . +B1M H412 C41 . . +B1M C42 C41 C43 . +B1M H421 C42 . . +B1M H422 C42 . . +B1M C43 C42 O44 . +B1M N45 C43 H451 . +B1M H452 N45 . . +B1M H451 N45 . . +B1M O44 C43 . . +B1M C7 C8 C6 . +B1M C36 C7 H361 . +B1M H363 C36 . . +B1M H362 C36 . . +B1M H361 C36 . . +B1M C37 C7 C38 . +B1M H371 C37 . . +B1M H372 C37 . . +B1M C38 C37 O39 . +B1M N40 C38 H401 . +B1M H402 N40 . . +B1M H401 N40 . . +B1M O39 C38 . . +B1M C6 C7 C5 . +B1M C5 C6 C4 . +B1M C35 C5 H351 . +B1M H353 C35 . . +B1M H352 C35 . . +B1M H351 C35 . . +B1M C4 C5 C3 . +B1M N21 C4 . . +B1M C3 C4 C2 . +B1M H3 C3 . . +B1M C30 C3 C31 . +B1M H301 C30 . . +B1M H302 C30 . . +B1M C31 C30 C32 . +B1M H311 C31 . . +B1M H312 C31 . . +B1M C32 C31 O34 . +B1M N33 C32 H331 . +B1M H332 N33 . . +B1M H331 N33 . . +B1M O34 C32 . . +B1M C2 C3 C26 . +B1M C25 C2 H251 . +B1M H253 C25 . . +B1M H252 C25 . . +B1M H251 C25 . . +B1M C26 C2 C27 . +B1M H261 C26 . . +B1M H262 C26 . . +B1M C27 C26 N29 . +B1M O28 C27 . . +B1M N29 C27 H291 . +B1M H292 N29 . . +B1M H291 N29 . END +B1M CO N21 . ADD +B1M CO N22 . ADD +B1M CO N23 . ADD +B1M N21 C1 . ADD +B1M N22 C6 . ADD +B1M N23 C11 . ADD +B1M N24 C16 . ADD +B1M C1 C2 . ADD +B1M C3R C2R . ADD +B1M N1B C8B . ADD +B1M C8B C9B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B1M N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|H<1>,1|N<2>,4|C<4>} +B1M N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B1M N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B1M N24 N[5](C[5]C[5]2)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +B1M C1 C[5](C[5]C[5]N[5])(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +B1M C20 C(C[5]C[5]2N[5])(H)3 +B1M C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|N<2>} +B1M C25 C(C[5]C[5]2C)(H)3 +B1M C26 C(C[5]C[5]2C)(CNO)(H)2 +B1M C27 C(CC[5]HH)(NHH)(O) +B1M O28 O(CCN) +B1M N29 N(CCO)(H)2 +B1M C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>} +B1M C30 C(C[5]C[5]2H)(CCHH)(H)2 +B1M C31 C(CC[5]HH)(CNO)(H)2 +B1M C32 C(CCHH)(NHH)(O) +B1M O34 O(CCN) +B1M N33 N(CCO)(H)2 +B1M C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,3|C<4>} +B1M C5 C(C[5]C[5]N[5])2(CH3) +B1M C35 C(CC[5]2)(H)3 +B1M C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +B1M C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +B1M C36 C(C[5]C[5]2C)(H)3 +B1M C37 C(C[5]C[5]2C)(CNO)(H)2 +B1M C38 C(CC[5]HH)(NHH)(O) +B1M O39 O(CCN) +B1M N40 N(CCO)(H)2 +B1M C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B1M C41 C(C[5]C[5]2H)(CCHH)(H)2 +B1M C42 C(CC[5]HH)(CNO)(H)2 +B1M C43 C(CCHH)(NHH)(O) +B1M O44 O(CCN) +B1M N45 N(CCO)(H)2 +B1M C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +B1M C10 C(C[5]C[5]N[5])2(H) +B1M C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +B1M C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +B1M C46 C(C[5]C[5]2C)(H)3 +B1M C47 C(C[5]C[5]2C)(H)3 +B1M C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B1M C48 C(C[5]C[5]2H)(CCHH)(H)2 +B1M C49 C(CC[5]HH)(CNO)(H)2 +B1M C50 C(CCHH)(NHH)(O) +B1M O51 O(CCN) +B1M N52 N(CCO)(H)2 +B1M C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +B1M C15 C(C[5]C[5]N[5])2(CH3) +B1M C53 C(CC[5]2)(H)3 +B1M C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|H<1>,2|C<4>} +B1M C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>} +B1M C54 C(C[5]C[5]2C)(H)3 +B1M C55 C(C[5]C[5]2C)(CCHH)(H)2 +B1M C56 C(CC[5]HH)(CNO)(H)2 +B1M C57 C(CCHH)(NCH)(O) +B1M O58 O(CCN) +B1M N59 N(CCHH)(CCO)(H) +B1M C18 C[5](C[5]C[5]N[5])(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +B1M C60 C(C[5]C[5]2H)(CNO)(H)2 +B1M C61 C(CC[5]HH)(NHH)(O) +B1M O63 O(CCN) +B1M N62 N(CCO)(H)2 +B1M C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]){2|C<3>,5|C<4>} +B1M C1P C(CCHO)(NCH)(H)2 +B1M C2P C(CHHN)(CH3)(OP)(H) +B1M C3P C(CCHO)(H)3 +B1M O3 O(CCCH)(PO3) +B1M O4 O(PO3) +B1M O5 O(PO3) +B1M P P(OC[5])(OC)(O)2 +B1M O2 O(C[5]C[5]2H)(PO3) +B1M C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +B1M C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +B1M O7R O(C[5]C[5]2H)(H) +B1M C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +B1M O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B1M C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +B1M C5R C(C[5]C[5]O[5]H)(OH)(H)2 +B1M O8R O(CC[5]HH)(H) +B1M N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +B1M C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>} +B1M C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +B1M N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +B1M C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +B1M C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>} +B1M C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<2>} +B1M C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +B1M C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +B1M O5M O(C[6a]C[6a]2)(CH3) +B1M C5O C(OC[6a])(H)3 +B1M H201 H(CC[5]HH) +B1M H202 H(CC[5]HH) +B1M H203 H(CC[5]HH) +B1M H251 H(CC[5]HH) +B1M H252 H(CC[5]HH) +B1M H253 H(CC[5]HH) +B1M H261 H(CC[5]CH) +B1M H262 H(CC[5]CH) +B1M H291 H(NCH) +B1M H292 H(NCH) +B1M H3 H(C[5]C[5]2C) +B1M H301 H(CC[5]CH) +B1M H302 H(CC[5]CH) +B1M H311 H(CCCH) +B1M H312 H(CCCH) +B1M H331 H(NCH) +B1M H332 H(NCH) +B1M H351 H(CCHH) +B1M H352 H(CCHH) +B1M H353 H(CCHH) +B1M H361 H(CC[5]HH) +B1M H362 H(CC[5]HH) +B1M H363 H(CC[5]HH) +B1M H371 H(CC[5]CH) +B1M H372 H(CC[5]CH) +B1M H401 H(NCH) +B1M H402 H(NCH) +B1M H8 H(C[5]C[5]2C) +B1M H411 H(CC[5]CH) +B1M H412 H(CC[5]CH) +B1M H421 H(CCCH) +B1M H422 H(CCCH) +B1M H451 H(NCH) +B1M H452 H(NCH) +B1M H10 H(CC[5]2) +B1M H461 H(CC[5]HH) +B1M H462 H(CC[5]HH) +B1M H463 H(CC[5]HH) +B1M H471 H(CC[5]HH) +B1M H472 H(CC[5]HH) +B1M H473 H(CC[5]HH) +B1M H13 H(C[5]C[5]2C) +B1M H481 H(CC[5]CH) +B1M H482 H(CC[5]CH) +B1M H491 H(CCCH) +B1M H492 H(CCCH) +B1M H521 H(NCH) +B1M H522 H(NCH) +B1M H531 H(CCHH) +B1M H532 H(CCHH) +B1M H533 H(CCHH) +B1M H541 H(CC[5]HH) +B1M H542 H(CC[5]HH) +B1M H543 H(CC[5]HH) +B1M H551 H(CC[5]CH) +B1M H552 H(CC[5]CH) +B1M H561 H(CCCH) +B1M H562 H(CCCH) +B1M H59 H(NCC) +B1M H18 H(C[5]C[5]2C) +B1M H601 H(CC[5]CH) +B1M H602 H(CC[5]CH) +B1M H621 H(NCH) +B1M H622 H(NCH) +B1M H1P1 H(CCHN) +B1M H1P2 H(CCHN) +B1M H2P H(CCCO) +B1M H3P1 H(CCHH) +B1M H3P2 H(CCHH) +B1M H3P3 H(CCHH) +B1M H3R H(C[5]C[5]2O) +B1M H2R H(C[5]C[5]2O) +B1M HOR7 H(OC[5]) +B1M H1R H(C[5]N[5a]C[5]O[5]) +B1M H4R H(C[5]C[5]O[5]C) +B1M H5R1 H(CC[5]HO) +B1M H5R2 H(CC[5]HO) +B1M HOR8 H(OC) +B1M H2B H(C[5a]N[5a]2) +B1M H4B H(C[6a]C[5a,6a]C[6a]) +B1M H6B H(C[6a]C[6a]2) +B1M H7B H(C[6a]C[5a,6a]C[6a]) +B1M HO51 H(CHHO) +B1M HO52 H(CHHO) +B1M HO53 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B1M CO N21 single 1.900 0.020 1.900 0.020 -B1M CO N22 single 1.900 0.020 1.900 0.020 -B1M CO N23 single 1.900 0.020 1.900 0.020 -B1M CO N24 single 1.900 0.020 1.900 0.020 -B1M N21 C1 single 1.472 0.020 1.472 0.020 -B1M N21 C4 double 1.416 0.020 1.416 0.020 -B1M N22 C6 single 1.416 0.020 1.416 0.020 -B1M N22 C9 double 1.416 0.020 1.416 0.020 -B1M N23 C11 single 1.416 0.020 1.416 0.020 -B1M N23 C14 double 1.416 0.020 1.416 0.020 -B1M N24 C16 single 1.416 0.020 1.416 0.020 -B1M N24 C19 double 1.416 0.020 1.416 0.020 -B1M C20 C1 single 1.524 0.020 1.524 0.020 -B1M C1 C2 single 1.524 0.020 1.524 0.020 -B1M C1 C19 single 1.507 0.020 1.507 0.020 -B1M H201 C20 single 1.089 0.010 0.989 0.005 -B1M H202 C20 single 1.089 0.010 0.989 0.005 -B1M H203 C20 single 1.089 0.010 0.989 0.005 -B1M C25 C2 single 1.524 0.020 1.524 0.020 -B1M C26 C2 single 1.524 0.020 1.524 0.020 -B1M C2 C3 single 1.524 0.020 1.524 0.020 -B1M H251 C25 single 1.089 0.010 0.989 0.005 -B1M H252 C25 single 1.089 0.010 0.989 0.005 -B1M H253 C25 single 1.089 0.010 0.989 0.005 -B1M C27 C26 single 1.510 0.020 1.510 0.020 -B1M H261 C26 single 1.089 0.010 0.989 0.005 -B1M H262 C26 single 1.089 0.010 0.989 0.005 -B1M O28 C27 double 1.220 0.020 1.220 0.020 -B1M N29 C27 single 1.332 0.020 1.332 0.020 -B1M H291 N29 single 1.016 0.010 0.899 0.007 -B1M H292 N29 single 1.016 0.010 0.899 0.007 -B1M C30 C3 single 1.524 0.020 1.524 0.020 -B1M C3 C4 single 1.500 0.020 1.500 0.020 -B1M H3 C3 single 1.089 0.010 0.989 0.005 -B1M C31 C30 single 1.524 0.020 1.524 0.020 -B1M H301 C30 single 1.089 0.010 0.989 0.005 -B1M H302 C30 single 1.089 0.010 0.989 0.005 -B1M C32 C31 single 1.510 0.020 1.510 0.020 -B1M H311 C31 single 1.089 0.010 0.989 0.005 -B1M H312 C31 single 1.089 0.010 0.989 0.005 -B1M O34 C32 double 1.220 0.020 1.220 0.020 -B1M N33 C32 single 1.332 0.020 1.332 0.020 -B1M H331 N33 single 1.016 0.010 0.899 0.007 -B1M H332 N33 single 1.016 0.010 0.899 0.007 -B1M C4 C5 single 1.460 0.020 1.460 0.020 -B1M C35 C5 single 1.500 0.020 1.500 0.020 -B1M C5 C6 double 1.330 0.020 1.330 0.020 -B1M H351 C35 single 1.089 0.010 0.989 0.005 -B1M H352 C35 single 1.089 0.010 0.989 0.005 -B1M H353 C35 single 1.089 0.010 0.989 0.005 -B1M C6 C7 single 1.507 0.020 1.507 0.020 -B1M C36 C7 single 1.524 0.020 1.524 0.020 -B1M C37 C7 single 1.524 0.020 1.524 0.020 -B1M C7 C8 single 1.524 0.020 1.524 0.020 -B1M H361 C36 single 1.089 0.010 0.989 0.005 -B1M H362 C36 single 1.089 0.010 0.989 0.005 -B1M H363 C36 single 1.089 0.010 0.989 0.005 -B1M C38 C37 single 1.510 0.020 1.510 0.020 -B1M H371 C37 single 1.089 0.010 0.989 0.005 -B1M H372 C37 single 1.089 0.010 0.989 0.005 -B1M O39 C38 double 1.220 0.020 1.220 0.020 -B1M N40 C38 single 1.332 0.020 1.332 0.020 -B1M H401 N40 single 1.016 0.010 0.899 0.007 -B1M H402 N40 single 1.016 0.010 0.899 0.007 -B1M C41 C8 single 1.524 0.020 1.524 0.020 -B1M C8 C9 single 1.500 0.020 1.500 0.020 -B1M H8 C8 single 1.089 0.010 0.989 0.005 -B1M C42 C41 single 1.524 0.020 1.524 0.020 -B1M H411 C41 single 1.089 0.010 0.989 0.005 -B1M H412 C41 single 1.089 0.010 0.989 0.005 -B1M C43 C42 single 1.510 0.020 1.510 0.020 -B1M H421 C42 single 1.089 0.010 0.989 0.005 -B1M H422 C42 single 1.089 0.010 0.989 0.005 -B1M O44 C43 double 1.220 0.020 1.220 0.020 -B1M N45 C43 single 1.332 0.020 1.332 0.020 -B1M H451 N45 single 1.016 0.010 0.899 0.007 -B1M H452 N45 single 1.016 0.010 0.899 0.007 -B1M C9 C10 single 1.475 0.020 1.475 0.020 -B1M C10 C11 double 1.340 0.020 1.340 0.020 -B1M H10 C10 single 1.082 0.013 0.975 0.010 -B1M C11 C12 single 1.507 0.020 1.507 0.020 -B1M C46 C12 single 1.524 0.020 1.524 0.020 -B1M C47 C12 single 1.524 0.020 1.524 0.020 -B1M C12 C13 single 1.524 0.020 1.524 0.020 -B1M H461 C46 single 1.089 0.010 0.989 0.005 -B1M H462 C46 single 1.089 0.010 0.989 0.005 -B1M H463 C46 single 1.089 0.010 0.989 0.005 -B1M H471 C47 single 1.089 0.010 0.989 0.005 -B1M H472 C47 single 1.089 0.010 0.989 0.005 -B1M H473 C47 single 1.089 0.010 0.989 0.005 -B1M C48 C13 single 1.524 0.020 1.524 0.020 -B1M C13 C14 single 1.500 0.020 1.500 0.020 -B1M H13 C13 single 1.089 0.010 0.989 0.005 -B1M C49 C48 single 1.524 0.020 1.524 0.020 -B1M H481 C48 single 1.089 0.010 0.989 0.005 -B1M H482 C48 single 1.089 0.010 0.989 0.005 -B1M C50 C49 single 1.510 0.020 1.510 0.020 -B1M H491 C49 single 1.089 0.010 0.989 0.005 -B1M H492 C49 single 1.089 0.010 0.989 0.005 -B1M O51 C50 double 1.220 0.020 1.220 0.020 -B1M N52 C50 single 1.332 0.020 1.332 0.020 -B1M H521 N52 single 1.016 0.010 0.899 0.007 -B1M H522 N52 single 1.016 0.010 0.899 0.007 -B1M C14 C15 single 1.460 0.020 1.460 0.020 -B1M C53 C15 single 1.500 0.020 1.500 0.020 -B1M C15 C16 double 1.330 0.020 1.330 0.020 -B1M H531 C53 single 1.089 0.010 0.989 0.005 -B1M H532 C53 single 1.089 0.010 0.989 0.005 -B1M H533 C53 single 1.089 0.010 0.989 0.005 -B1M C16 C17 single 1.507 0.020 1.507 0.020 -B1M C54 C17 single 1.524 0.020 1.524 0.020 -B1M C17 C55 single 1.524 0.020 1.524 0.020 -B1M C18 C17 single 1.524 0.020 1.524 0.020 -B1M H541 C54 single 1.089 0.010 0.989 0.005 -B1M H542 C54 single 1.089 0.010 0.989 0.005 -B1M H543 C54 single 1.089 0.010 0.989 0.005 -B1M C55 C56 single 1.524 0.020 1.524 0.020 -B1M H551 C55 single 1.089 0.010 0.989 0.005 -B1M H552 C55 single 1.089 0.010 0.989 0.005 -B1M C56 C57 single 1.510 0.020 1.510 0.020 -B1M H561 C56 single 1.089 0.010 0.989 0.005 -B1M H562 C56 single 1.089 0.010 0.989 0.005 -B1M O58 C57 double 1.220 0.020 1.220 0.020 -B1M C57 N59 single 1.330 0.020 1.330 0.020 -B1M N59 C1P single 1.450 0.020 1.450 0.020 -B1M H59 N59 single 1.016 0.010 0.899 0.007 -B1M C60 C18 single 1.524 0.020 1.524 0.020 -B1M C19 C18 single 1.500 0.020 1.500 0.020 -B1M H18 C18 single 1.089 0.010 0.989 0.005 -B1M C61 C60 single 1.510 0.020 1.510 0.020 -B1M H601 C60 single 1.089 0.010 0.989 0.005 -B1M H602 C60 single 1.089 0.010 0.989 0.005 -B1M O63 C61 double 1.220 0.020 1.220 0.020 -B1M N62 C61 single 1.332 0.020 1.332 0.020 -B1M H621 N62 single 1.016 0.010 0.899 0.007 -B1M H622 N62 single 1.016 0.010 0.899 0.007 -B1M C1P C2P single 1.524 0.020 1.524 0.020 -B1M H1P1 C1P single 1.089 0.010 0.989 0.005 -B1M H1P2 C1P single 1.089 0.010 0.989 0.005 -B1M C3P C2P single 1.524 0.020 1.524 0.020 -B1M C2P O3 single 1.426 0.020 1.426 0.020 -B1M H2P C2P single 1.089 0.010 0.989 0.005 -B1M H3P1 C3P single 1.089 0.010 0.989 0.005 -B1M H3P2 C3P single 1.089 0.010 0.989 0.005 -B1M H3P3 C3P single 1.089 0.010 0.989 0.005 -B1M O3 P single 1.610 0.020 1.610 0.020 -B1M O4 P deloc 1.510 0.020 1.510 0.020 -B1M P O5 deloc 1.510 0.020 1.510 0.020 -B1M O2 P single 1.610 0.020 1.610 0.020 -B1M C3R O2 single 1.426 0.020 1.426 0.020 -B1M C3R C2R single 1.524 0.020 1.524 0.020 -B1M C4R C3R single 1.524 0.020 1.524 0.020 -B1M H3R C3R single 1.089 0.010 0.989 0.005 -B1M O7R C2R single 1.432 0.020 1.432 0.020 -B1M C2R C1R single 1.524 0.020 1.524 0.020 -B1M H2R C2R single 1.089 0.010 0.989 0.005 -B1M HOR7 O7R single 0.970 0.012 0.839 0.014 -B1M C1R O6R single 1.426 0.020 1.426 0.020 -B1M N1B C1R single 1.485 0.020 1.485 0.020 -B1M H1R C1R single 1.089 0.010 0.989 0.005 -B1M O6R C4R single 1.426 0.020 1.426 0.020 -B1M C5R C4R single 1.524 0.020 1.524 0.020 -B1M H4R C4R single 1.089 0.010 0.989 0.005 -B1M O8R C5R single 1.432 0.020 1.432 0.020 -B1M H5R1 C5R single 1.089 0.010 0.989 0.005 -B1M H5R2 C5R single 1.089 0.010 0.989 0.005 -B1M HOR8 O8R single 0.970 0.012 0.839 0.014 -B1M N1B C8B single 1.337 0.020 1.337 0.020 -B1M C2B N1B single 1.337 0.020 1.337 0.020 -B1M C8B C9B double 1.490 0.020 1.490 0.020 -B1M C8B C7B single 1.390 0.020 1.390 0.020 -B1M N3B C2B double 1.350 0.020 1.350 0.020 -B1M H2B C2B single 1.082 0.013 0.975 0.010 -B1M C9B N3B single 1.350 0.020 1.350 0.020 -B1M C4B C9B single 1.390 0.020 1.390 0.020 -B1M C5B C4B double 1.390 0.020 1.390 0.020 -B1M H4B C4B single 1.082 0.013 0.975 0.010 -B1M C6B C5B single 1.390 0.020 1.390 0.020 -B1M O5M C5B single 1.370 0.020 1.370 0.020 -B1M C7B C6B double 1.390 0.020 1.390 0.020 -B1M H6B C6B single 1.082 0.013 0.975 0.010 -B1M H7B C7B single 1.082 0.013 0.975 0.010 -B1M C5O O5M single 1.426 0.020 1.426 0.020 -B1M HO51 C5O single 1.089 0.010 0.989 0.005 -B1M HO52 C5O single 1.089 0.010 0.989 0.005 -B1M HO53 C5O single 1.089 0.010 0.989 0.005 +B1M CO N21 SING n 1.87 0.05 1.87 0.05 +B1M CO N22 SING n 1.87 0.05 1.87 0.05 +B1M CO N23 SING n 1.87 0.05 1.87 0.05 +B1M CO N24 SING n 1.87 0.05 1.87 0.05 +B1M N21 C1 SINGLE n 1.476 0.0100 1.476 0.0100 +B1M N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 +B1M N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +B1M N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 +B1M N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +B1M N23 C14 DOUBLE n 1.357 0.0200 1.357 0.0200 +B1M N24 C16 SINGLE n 1.321 0.0200 1.321 0.0200 +B1M N24 C19 DOUBLE n 1.285 0.0100 1.285 0.0100 +B1M C1 C20 SINGLE n 1.522 0.0100 1.522 0.0100 +B1M C1 C2 SINGLE n 1.548 0.0100 1.548 0.0100 +B1M C1 C19 SINGLE n 1.502 0.0151 1.502 0.0151 +B1M C2 C25 SINGLE n 1.531 0.0119 1.531 0.0119 +B1M C2 C26 SINGLE n 1.549 0.0118 1.549 0.0118 +B1M C2 C3 SINGLE n 1.562 0.0104 1.562 0.0104 +B1M C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +B1M C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +B1M C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +B1M C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +B1M C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +B1M C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +B1M C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +B1M C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +B1M C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +B1M C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +B1M C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +B1M C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +B1M C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +B1M C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +B1M C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +B1M C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +B1M C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +B1M C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +B1M C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +B1M C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +B1M C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +B1M C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +B1M C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +B1M C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +B1M C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +B1M C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +B1M C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +B1M C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +B1M C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +B1M C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +B1M C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +B1M C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +B1M C14 C15 SINGLE n 1.347 0.0200 1.347 0.0200 +B1M C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +B1M C15 C16 DOUBLE n 1.347 0.0200 1.347 0.0200 +B1M C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +B1M C17 C54 SINGLE n 1.524 0.0145 1.524 0.0145 +B1M C17 C55 SINGLE n 1.544 0.0100 1.544 0.0100 +B1M C17 C18 SINGLE n 1.553 0.0106 1.553 0.0106 +B1M C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +B1M C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +B1M C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +B1M C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +B1M N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +B1M C18 C60 SINGLE n 1.530 0.0100 1.530 0.0100 +B1M C18 C19 SINGLE n 1.495 0.0100 1.495 0.0100 +B1M C60 C61 SINGLE n 1.513 0.0115 1.513 0.0115 +B1M C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1M C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +B1M C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +B1M C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +B1M C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +B1M O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +B1M O4 P DOUBLE n 1.491 0.0100 1.491 0.0100 +B1M O5 P SINGLE n 1.491 0.0100 1.491 0.0100 +B1M P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +B1M O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +B1M C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +B1M C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +B1M C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +B1M C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +B1M C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +B1M C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +B1M O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +B1M C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +B1M C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +B1M N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +B1M N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +B1M C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +B1M C8B C7B SINGLE y 1.392 0.0100 1.392 0.0100 +B1M C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +B1M N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +B1M C9B C4B SINGLE y 1.397 0.0100 1.397 0.0100 +B1M C4B C5B DOUBLE y 1.384 0.0115 1.384 0.0115 +B1M C5B C6B SINGLE y 1.405 0.0144 1.405 0.0144 +B1M C5B O5M SINGLE n 1.375 0.0100 1.375 0.0100 +B1M C6B C7B DOUBLE y 1.375 0.0100 1.375 0.0100 +B1M O5M C5O SINGLE n 1.424 0.0142 1.424 0.0142 +B1M C20 H201 SINGLE n 1.092 0.0100 0.954 0.0200 +B1M C20 H202 SINGLE n 1.092 0.0100 0.954 0.0200 +B1M C20 H203 SINGLE n 1.092 0.0100 0.954 0.0200 +B1M C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +B1M C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +B1M C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +B1M C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +B1M C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +B1M N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +B1M C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +B1M C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +B1M N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +B1M C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +B1M C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +B1M C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +B1M C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +B1M C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +B1M C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +B1M C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +B1M C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +B1M N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +B1M C18 H18 SINGLE n 1.092 0.0100 0.989 0.0162 +B1M C60 H601 SINGLE n 1.092 0.0100 0.979 0.0125 +B1M C60 H602 SINGLE n 1.092 0.0100 0.979 0.0125 +B1M N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +B1M C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +B1M C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +B1M C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +B1M C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +B1M C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +B1M C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +B1M C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +B1M C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +B1M O7R HOR7 SINGLE n 0.972 0.0180 0.839 0.0200 +B1M C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +B1M C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +B1M C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +B1M C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +B1M O8R HOR8 SINGLE n 0.972 0.0180 0.846 0.0200 +B1M C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +B1M C4B H4B SINGLE n 1.085 0.0150 0.948 0.0200 +B1M C6B H6B SINGLE n 1.085 0.0150 0.941 0.0192 +B1M C7B H7B SINGLE n 1.085 0.0150 0.941 0.0169 +B1M C5O HO51 SINGLE n 1.092 0.0100 0.971 0.0159 +B1M C5O HO52 SINGLE n 1.092 0.0100 0.971 0.0159 +B1M C5O HO53 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -593,355 +776,347 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B1M O5 P O4 119.900 3.000 -B1M O5 P O2 108.200 3.000 -B1M O5 P O3 108.200 3.000 -B1M O4 P O2 108.200 3.000 -B1M O4 P O3 108.200 3.000 -B1M O2 P O3 102.600 3.000 -B1M P O2 C3R 120.500 3.000 -B1M O2 C3R H3R 109.470 3.000 -B1M O2 C3R C4R 109.470 3.000 -B1M O2 C3R C2R 109.470 3.000 -B1M H3R C3R C4R 108.340 3.000 -B1M H3R C3R C2R 108.340 3.000 -B1M C4R C3R C2R 111.000 3.000 -B1M C3R C4R H4R 108.340 3.000 -B1M C3R C4R C5R 111.000 3.000 -B1M C3R C4R O6R 109.470 3.000 -B1M H4R C4R C5R 108.340 3.000 -B1M H4R C4R O6R 109.470 3.000 -B1M C5R C4R O6R 109.470 3.000 -B1M C4R C5R H5R1 109.470 3.000 -B1M C4R C5R H5R2 109.470 3.000 -B1M C4R C5R O8R 109.470 3.000 -B1M H5R1 C5R H5R2 107.900 3.000 -B1M H5R1 C5R O8R 109.470 3.000 -B1M H5R2 C5R O8R 109.470 3.000 -B1M C5R O8R HOR8 109.470 3.000 -B1M C4R O6R C1R 111.800 3.000 -B1M O6R C1R H1R 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C49 C50 113.468 3.00 +B1M C48 C49 H491 108.869 1.50 +B1M C48 C49 H492 108.869 1.50 +B1M C50 C49 H491 108.867 1.50 +B1M C50 C49 H492 108.867 1.50 +B1M H491 C49 H492 107.930 1.50 +B1M C49 C50 O51 120.409 1.50 +B1M C49 C50 N52 117.063 2.62 +B1M O51 C50 N52 122.527 1.50 +B1M C50 N52 H521 119.917 2.87 +B1M C50 N52 H522 119.917 2.87 +B1M H521 N52 H522 120.165 3.00 +B1M N23 C14 C13 111.833 1.78 +B1M N23 C14 C15 123.272 1.50 +B1M C13 C14 C15 124.895 3.00 +B1M C14 C15 C53 118.925 1.50 +B1M C14 C15 C16 122.150 3.00 +B1M C53 C15 C16 118.925 1.50 +B1M C15 C53 H531 109.470 1.50 +B1M C15 C53 H532 109.470 1.50 +B1M C15 C53 H533 109.470 1.50 +B1M H531 C53 H532 109.470 1.50 +B1M H531 C53 H533 109.470 1.50 +B1M H532 C53 H533 109.470 1.50 +B1M N24 C16 C15 123.098 1.50 +B1M N24 C16 C17 112.181 1.50 +B1M C15 C16 C17 124.721 3.00 +B1M C16 C17 C54 110.864 1.70 +B1M C16 C17 C55 111.549 3.00 +B1M C16 C17 C18 103.889 3.00 +B1M C54 C17 C55 109.774 1.50 +B1M C54 C17 C18 113.530 3.00 +B1M C55 C17 C18 113.530 3.00 +B1M C17 C54 H541 109.463 1.50 +B1M C17 C54 H542 109.463 1.50 +B1M C17 C54 H543 109.463 1.50 +B1M H541 C54 H542 109.332 1.58 +B1M H541 C54 H543 109.332 1.58 +B1M H542 C54 H543 109.332 1.58 +B1M C17 C55 C56 115.629 1.50 +B1M C17 C55 H551 108.531 1.50 +B1M C17 C55 H552 108.531 1.50 +B1M C56 C55 H551 108.376 1.50 +B1M C56 C55 H552 108.376 1.50 +B1M H551 C55 H552 107.571 1.50 +B1M C55 C56 C57 113.194 3.00 +B1M C55 C56 H561 109.494 1.50 +B1M C55 C56 H562 109.494 1.50 +B1M C57 C56 H561 109.407 1.50 +B1M C57 C56 H562 109.407 1.50 +B1M H561 C56 H562 107.930 1.50 +B1M C56 C57 O58 121.526 2.07 +B1M C56 C57 N59 116.443 2.17 +B1M O58 C57 N59 122.032 1.50 +B1M C57 N59 C1P 123.276 3.00 +B1M C57 N59 H59 118.025 3.00 +B1M C1P N59 H59 118.699 1.50 +B1M C17 C18 C60 113.530 3.00 +B1M C17 C18 C19 103.889 3.00 +B1M C17 C18 H18 110.537 1.75 +B1M C60 C18 C19 111.549 3.00 +B1M C60 C18 H18 108.546 2.00 +B1M C19 C18 H18 110.329 2.81 +B1M C18 C60 C61 113.870 1.50 +B1M C18 C60 H601 109.421 1.50 +B1M C18 C60 H602 109.421 1.50 +B1M C61 C60 H601 108.950 1.50 +B1M C61 C60 H602 108.950 1.50 +B1M H601 C60 H602 107.658 1.50 +B1M C60 C61 O63 120.779 1.50 +B1M C60 C61 N62 116.858 1.50 +B1M O63 C61 N62 122.364 1.50 +B1M C61 N62 H621 119.975 1.50 +B1M C61 N62 H622 119.975 1.50 +B1M H621 N62 H622 120.050 3.00 +B1M N24 C19 C1 122.484 3.00 +B1M N24 C19 C18 114.215 2.95 +B1M C1 C19 C18 123.300 3.00 +B1M N59 C1P C2P 112.555 3.00 +B1M N59 C1P H1P1 108.796 1.50 +B1M N59 C1P H1P2 108.796 1.50 +B1M C2P C1P H1P1 108.903 1.50 +B1M C2P C1P H1P2 108.903 1.50 +B1M H1P1 C1P H1P2 108.043 1.50 +B1M C1P C2P C3P 112.612 3.00 +B1M C1P C2P O3 108.543 3.00 +B1M C1P C2P H2P 108.403 3.00 +B1M C3P C2P O3 109.010 1.50 +B1M C3P C2P H2P 109.577 1.50 +B1M O3 C2P H2P 109.940 1.50 +B1M C2P C3P H3P1 109.477 1.50 +B1M C2P C3P H3P2 109.477 1.50 +B1M C2P C3P H3P3 109.477 1.50 +B1M H3P1 C3P H3P2 109.425 1.50 +B1M H3P1 C3P H3P3 109.425 1.50 +B1M H3P2 C3P H3P3 109.425 1.50 +B1M C2P O3 P 120.743 1.50 +B1M O3 P O4 108.942 3.00 +B1M O3 P O5 108.942 3.00 +B1M O3 P O2 99.698 1.50 +B1M O4 P O5 118.304 1.50 +B1M O4 P O2 109.493 3.00 +B1M O5 P O2 109.493 3.00 +B1M P O2 C3R 121.082 1.50 +B1M O2 C3R C2R 111.755 2.80 +B1M O2 C3R C4R 109.279 2.42 +B1M O2 C3R H3R 110.576 1.50 +B1M C2R C3R C4R 102.511 1.50 +B1M C2R C3R H3R 110.368 2.92 +B1M C4R C3R H3R 110.726 2.46 +B1M C3R C2R O7R 112.059 3.00 +B1M C3R C2R C1R 101.348 1.50 +B1M C3R C2R H2R 110.368 2.92 +B1M O7R C2R C1R 110.814 3.00 +B1M O7R C2R H2R 110.904 1.50 +B1M C1R C2R H2R 110.342 1.91 +B1M C2R O7R HOR7 109.217 3.00 +B1M C2R C1R O6R 106.114 1.65 +B1M C2R C1R N1B 113.836 2.21 +B1M C2R C1R H1R 109.222 1.50 +B1M O6R C1R N1B 108.593 1.50 +B1M O6R C1R H1R 109.833 2.53 +B1M N1B C1R H1R 109.130 1.50 +B1M C1R O6R C4R 109.502 2.85 +B1M C3R C4R O6R 105.543 1.50 +B1M C3R C4R C5R 114.817 2.32 +B1M C3R C4R H4R 109.150 1.50 +B1M O6R C4R C5R 109.116 1.52 +B1M O6R C4R H4R 109.120 1.50 +B1M C5R C4R H4R 108.980 1.50 +B1M C4R C5R O8R 111.425 3.00 +B1M C4R C5R H5R1 109.295 2.17 +B1M C4R C5R H5R2 109.295 2.17 +B1M O8R C5R H5R1 109.289 1.50 +B1M O8R C5R H5R2 109.289 1.50 +B1M H5R1 C5R H5R2 108.243 3.00 +B1M C5R O8R HOR8 109.004 3.00 +B1M C1R N1B C8B 126.742 3.00 +B1M C1R N1B C2B 126.845 3.00 +B1M C8B N1B C2B 106.414 1.50 +B1M N1B C8B C9B 106.420 1.50 +B1M N1B C8B C7B 132.098 1.74 +B1M C9B C8B C7B 121.482 1.50 +B1M N1B C2B N3B 112.636 1.50 +B1M N1B C2B H2B 122.941 3.00 +B1M N3B C2B H2B 124.423 1.50 +B1M C2B N3B C9B 105.259 1.50 +B1M C8B C9B N3B 109.271 3.00 +B1M C8B C9B C4B 120.171 1.50 +B1M N3B C9B C4B 130.558 3.00 +B1M C9B C4B C5B 117.844 1.50 +B1M C9B C4B H4B 120.934 1.50 +B1M C5B C4B H4B 121.222 1.50 +B1M C4B C5B C6B 121.494 1.50 +B1M C4B C5B O5M 122.328 3.00 +B1M C6B C5B O5M 116.184 3.00 +B1M C5B C6B C7B 121.040 1.50 +B1M C5B C6B H6B 119.413 1.50 +B1M C7B C6B H6B 119.548 1.50 +B1M C8B C7B C6B 117.963 1.50 +B1M C8B C7B H7B 121.319 1.50 +B1M C6B C7B H7B 120.718 1.50 +B1M C5B O5M C5O 117.328 1.50 +B1M O5M C5O HO51 109.437 1.50 +B1M O5M C5O HO52 109.437 1.50 +B1M O5M C5O HO53 109.437 1.50 +B1M HO51 C5O HO52 109.501 1.55 +B1M HO51 C5O HO53 109.501 1.55 +B1M HO52 C5O HO53 109.501 1.55 +B1M N24 CO N23 90.065 6.121 +B1M N24 CO N21 90.065 6.121 +B1M N24 CO N22 180.0 9.02 +B1M N23 CO N21 180.0 9.02 +B1M N23 CO N22 90.065 6.121 +B1M N21 CO N22 90.065 6.121 loop_ _chem_comp_tor.comp_id @@ -953,98 +1128,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B1M var_1 O5 P O2 C3R -65.018 20.000 3 -B1M var_2 P O2 C3R C4R -121.482 20.000 3 -B1M var_3 O2 C3R C2R C1R 180.000 20.000 3 -B1M var_4 O2 C3R C4R O6R 180.000 20.000 3 -B1M var_5 C3R C4R C5R O8R 180.000 20.000 3 -B1M var_6 C4R C5R O8R HOR8 180.000 20.000 3 -B1M var_7 C3R C4R O6R C1R 24.500 20.000 3 -B1M var_8 C4R O6R C1R C2R -1.826 20.000 3 -B1M var_9 O6R C1R N1B C2B -23.371 20.000 3 -B1M CONST_1 C1R N1B C8B C7B 180.000 0.000 0 -B1M CONST_2 C1R N1B C2B N3B 180.000 0.000 0 -B1M CONST_3 N1B C2B N3B C9B 0.000 0.000 0 -B1M CONST_4 C2B N3B C9B C4B 180.000 0.000 0 -B1M CONST_5 N3B C9B C4B C5B 180.000 0.000 0 -B1M CONST_6 C9B C4B C5B C6B 0.000 0.000 0 -B1M var_10 C4B C5B O5M C5O 179.748 20.000 3 -B1M var_11 C5B O5M C5O HO51 60.035 20.000 3 -B1M CONST_7 C4B C5B C6B C7B 0.000 0.000 0 -B1M CONST_8 C5B C6B C7B C8B 0.000 0.000 0 -B1M CONST_9 C6B C7B C8B N1B 180.000 0.000 0 -B1M CONST_10 C7B C8B C9B N3B 180.000 0.000 0 -B1M var_12 O6R C1R C2R O7R 180.000 20.000 3 -B1M var_13 C1R C2R O7R HOR7 67.182 20.000 3 -B1M var_14 O5 P O3 C2P 65.031 20.000 3 -B1M var_15 P O3 C2P C1P 119.986 20.000 3 -B1M var_16 O3 C2P C3P H3P1 180.000 20.000 3 -B1M var_17 O3 C2P C1P N59 180.000 20.000 3 -B1M var_18 C2P C1P N59 C57 0.000 20.000 3 -B1M var_19 C1P N59 C57 C56 180.000 20.000 2 -B1M var_20 N59 C57 C56 C55 180.000 20.000 3 -B1M var_21 C57 C56 C55 C17 180.000 20.000 3 -B1M var_22 C56 C55 C17 C16 -171.144 20.000 3 -B1M var_23 C55 C17 C54 H541 49.629 20.000 3 -B1M var_24 C55 C17 C18 C19 -133.098 20.000 3 -B1M var_25 C17 C18 C60 C61 180.000 20.000 3 -B1M var_26 C18 C60 C61 O63 180.000 20.000 3 -B1M CONST_11 C60 C61 N62 H621 180.000 0.000 0 -B1M var_27 C17 C18 C19 N24 180.000 20.000 3 -B1M var_28 C18 C19 C1 C20 -73.542 20.000 3 -B1M var_29 C19 C1 C2 C3 137.969 20.000 3 -B1M var_30 C19 C1 C20 H201 -58.112 20.000 3 -B1M var_31 C18 C19 N24 CO -175.859 20.000 3 -B1M var_32 C19 N24 C16 C17 -30.265 20.000 3 -B1M var_33 C19 N24 CO N21 3.224 20.000 3 -B1M var_34 N24 CO N21 C4 128.276 20.000 3 -B1M var_35 N24 CO N22 C9 107.536 20.000 3 -B1M var_36 N24 CO N23 C14 3.691 20.000 3 -B1M var_37 C55 C17 C16 C15 -22.914 20.000 3 -B1M var_38 C17 C16 C15 C14 172.313 20.000 3 -B1M var_39 C16 C15 C53 H531 65.204 20.000 3 -B1M var_40 C16 C15 C14 C13 -172.776 20.000 3 -B1M var_41 C15 C14 N23 CO -16.443 20.000 3 -B1M var_42 C14 N23 C11 C12 42.851 20.000 3 -B1M var_43 C15 C14 C13 C12 180.000 20.000 3 -B1M var_44 C14 C13 C48 C49 180.000 20.000 3 -B1M var_45 C13 C48 C49 C50 180.000 20.000 3 -B1M var_46 C48 C49 C50 O51 180.000 20.000 3 -B1M CONST_12 C49 C50 N52 H521 180.000 0.000 0 -B1M var_47 C14 C13 C12 C11 12.256 20.000 3 -B1M var_48 C13 C12 C46 H461 172.722 20.000 3 -B1M var_49 C13 C12 C47 H471 -52.765 20.000 3 -B1M var_50 C13 C12 C11 C10 141.379 20.000 3 -B1M var_51 C12 C11 C10 C9 177.098 20.000 3 -B1M var_52 C11 C10 C9 C8 168.566 20.000 3 -B1M var_53 C10 C9 N22 CO 14.971 20.000 3 -B1M var_54 C9 N22 C6 C7 -25.632 20.000 3 -B1M var_55 C10 C9 C8 C7 180.000 20.000 3 -B1M var_56 C9 C8 C41 C42 180.000 20.000 3 -B1M var_57 C8 C41 C42 C43 180.000 20.000 3 -B1M var_58 C41 C42 C43 O44 180.000 20.000 3 -B1M CONST_13 C42 C43 N45 H451 180.000 0.000 0 -B1M var_59 C9 C8 C7 C6 10.666 20.000 3 -B1M var_60 C8 C7 C36 H361 -178.889 20.000 3 -B1M var_61 C8 C7 C37 C38 -54.682 20.000 3 -B1M var_62 C7 C37 C38 O39 180.000 20.000 3 -B1M CONST_14 C37 C38 N40 H401 180.000 0.000 0 -B1M var_63 C8 C7 C6 C5 -167.393 20.000 3 -B1M var_64 C7 C6 C5 C4 -174.336 20.000 3 -B1M var_65 C6 C5 C35 H351 84.739 20.000 3 -B1M var_66 C6 C5 C4 C3 158.147 20.000 3 -B1M var_67 C5 C4 N21 CO 2.075 20.000 3 -B1M var_68 C4 N21 C1 C19 -122.588 20.000 3 -B1M var_69 C5 C4 C3 C2 180.000 20.000 3 -B1M var_70 C4 C3 C30 C31 180.000 20.000 3 -B1M var_71 C3 C30 C31 C32 180.000 20.000 3 -B1M var_72 C30 C31 C32 O34 180.000 20.000 3 -B1M CONST_15 C31 C32 N33 H331 180.000 0.000 0 -B1M var_73 C4 C3 C2 C26 84.476 20.000 3 -B1M var_74 C3 C2 C25 H251 178.513 20.000 3 -B1M var_75 C3 C2 C26 C27 64.515 20.000 3 -B1M var_76 C2 C26 C27 N29 180.000 20.000 3 -B1M CONST_16 C26 C27 N29 H291 180.000 0.000 0 +B1M sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 +B1M sp2_sp3_26 C4 N21 C1 C20 120.000 20.0 6 +B1M sp3_sp3_97 C2 C3 C30 C31 180.000 10.0 3 +B1M sp2_sp3_32 C5 C4 C3 C30 -60.000 20.0 6 +B1M sp3_sp3_106 C3 C30 C31 C32 180.000 10.0 3 +B1M sp2_sp3_59 O34 C32 C31 C30 120.000 20.0 6 +B1M sp2_sp2_47 C31 C32 N33 H331 180.000 5.0 2 +B1M sp2_sp2_50 O34 C32 N33 H332 180.000 5.0 2 +B1M sp2_sp2_51 C3 C4 C5 C6 180.000 5.0 2 +B1M sp2_sp2_54 N21 C4 C5 C35 180.000 5.0 2 +B1M sp2_sp3_64 C4 C5 C35 H351 0.000 20.0 6 +B1M sp2_sp2_55 C35 C5 C6 C7 180.000 5.0 2 +B1M sp2_sp2_58 C4 C5 C6 N22 180.000 5.0 2 +B1M sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 +B1M sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 +B1M sp2_sp3_38 C5 C6 C7 C36 -60.000 20.0 6 +B1M sp3_sp3_116 H361 C36 C7 C37 -60.000 10.0 3 +B1M sp3_sp3_125 C38 C37 C7 C36 -60.000 10.0 3 +B1M sp3_sp3_65 C36 C7 C8 C41 60.000 10.0 3 +B1M sp2_sp3_71 O39 C38 C37 C7 120.000 20.0 6 +B1M sp2_sp2_59 C37 C38 N40 H401 180.000 5.0 2 +B1M sp2_sp2_62 O39 C38 N40 H402 180.000 5.0 2 +B1M sp3_sp3_133 C42 C41 C8 C7 180.000 10.0 3 +B1M sp2_sp3_44 C10 C9 C8 C41 -60.000 20.0 6 +B1M sp3_sp3_142 C8 C41 C42 C43 180.000 10.0 3 +B1M sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 +B1M sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 +B1M sp2_sp3_77 O44 C43 C42 C41 120.000 20.0 6 +B1M sp2_sp2_63 C42 C43 N45 H451 180.000 5.0 2 +B1M sp2_sp2_66 O44 C43 N45 H452 180.000 5.0 2 +B1M sp2_sp2_67 C11 C10 C9 C8 180.000 5.0 2 +B1M sp2_sp2_70 H10 C10 C9 N22 180.000 5.0 2 +B1M sp2_sp2_71 C9 C10 C11 C12 180.000 5.0 2 +B1M sp2_sp2_74 H10 C10 C11 N23 180.000 5.0 2 +B1M sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +B1M sp3_sp3_157 C47 C12 C46 H461 -60.000 10.0 3 +B1M sp3_sp3_166 C46 C12 C47 H471 -60.000 10.0 3 +B1M sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 +B1M sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +B1M sp2_sp2_41 C18 C19 N24 C16 0.000 5.0 1 +B1M sp3_sp3_169 C12 C13 C48 C49 180.000 10.0 3 +B1M sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +B1M sp3_sp3_178 C13 C48 C49 C50 180.000 10.0 3 +B1M sp2_sp3_83 O51 C50 C49 C48 120.000 20.0 6 +B1M sp2_sp2_75 C49 C50 N52 H521 180.000 5.0 2 +B1M sp2_sp2_78 O51 C50 N52 H522 180.000 5.0 2 +B1M sp2_sp2_79 C13 C14 C15 C16 180.000 5.0 2 +B1M sp2_sp2_82 N23 C14 C15 C53 180.000 5.0 2 +B1M sp2_sp3_88 C14 C15 C53 H531 0.000 20.0 6 +B1M sp2_sp2_83 C53 C15 C16 C17 180.000 5.0 2 +B1M sp2_sp2_86 C14 C15 C16 N24 180.000 5.0 2 +B1M sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +B1M sp3_sp3_70 N21 C1 C20 H201 180.000 10.0 3 +B1M sp3_sp3_23 C20 C1 C2 C25 -60.000 10.0 3 +B1M sp2_sp3_47 N24 C19 C1 C20 -90.000 20.0 6 +B1M sp3_sp3_190 C55 C17 C54 H541 60.000 10.0 3 +B1M sp3_sp3_199 C54 C17 C55 C56 60.000 10.0 3 +B1M sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 +B1M sp3_sp3_205 C17 C55 C56 C57 180.000 10.0 3 +B1M sp2_sp3_95 O58 C57 C56 C55 120.000 20.0 6 +B1M sp2_sp2_87 C56 C57 N59 C1P 180.000 5.0 2 +B1M sp2_sp2_90 O58 C57 N59 H59 180.000 5.0 2 +B1M sp2_sp3_101 C57 N59 C1P C2P 120.000 20.0 6 +B1M sp3_sp3_214 C17 C18 C60 C61 180.000 10.0 3 +B1M sp2_sp3_20 N24 C19 C18 C60 120.000 20.0 6 +B1M sp2_sp3_107 O63 C61 C60 C18 120.000 20.0 6 +B1M sp2_sp2_91 C60 C61 N62 H621 180.000 5.0 2 +B1M sp2_sp2_94 O63 C61 N62 H622 180.000 5.0 2 +B1M sp3_sp3_223 N59 C1P C2P C3P 180.000 10.0 3 +B1M sp3_sp3_232 C1P C2P C3P H3P1 180.000 10.0 3 +B1M sp3_sp3_241 C1P C2P O3 P 180.000 10.0 3 +B1M sp3_sp3_246 C2P O3 P O4 60.000 10.0 3 +B1M sp3_sp3_248 C3R O2 P O3 -60.000 10.0 3 +B1M sp3_sp3_32 C25 C2 C3 C30 60.000 10.0 3 +B1M sp3_sp3_82 C26 C2 C25 H251 60.000 10.0 3 +B1M sp3_sp3_91 C25 C2 C26 C27 60.000 10.0 3 +B1M sp3_sp3_250 C2R C3R O2 P 180.000 10.0 3 +B1M sp3_sp3_41 O7R C2R C3R O2 60.000 10.0 3 +B1M sp3_sp3_257 O2 C3R C4R C5R 180.000 10.0 3 +B1M sp3_sp3_262 C3R C2R O7R HOR7 180.000 10.0 3 +B1M sp3_sp3_47 O6R C1R C2R O7R 60.000 10.0 3 +B1M sp3_sp3_55 C2R C1R O6R C4R 60.000 10.0 3 +B1M sp2_sp3_112 C8B N1B C1R C2R 150.000 20.0 6 +B1M sp3_sp3_59 C5R C4R O6R C1R 180.000 10.0 3 +B1M sp3_sp3_265 C3R C4R C5R O8R 180.000 10.0 3 +B1M sp3_sp3_274 C4R C5R O8R HOR8 180.000 10.0 3 +B1M const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 +B1M const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 +B1M const_95 N3B C2B N1B C8B 0.000 0.0 1 +B1M const_98 H2B C2B N1B C1R 0.000 0.0 1 +B1M const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 +B1M const_12 C7B C8B C9B C4B 0.000 0.0 1 +B1M const_99 C6B C7B C8B C9B 0.000 0.0 1 +B1M const_102 H7B C7B C8B N1B 0.000 0.0 1 +B1M const_15 N1B C2B N3B C9B 0.000 0.0 1 +B1M const_13 C8B C9B N3B C2B 0.000 0.0 1 +B1M const_17 C5B C4B C9B C8B 0.000 0.0 1 +B1M const_20 H4B C4B C9B N3B 0.000 0.0 1 +B1M const_21 C9B C4B C5B C6B 0.000 0.0 1 +B1M const_24 H4B C4B C5B O5M 0.000 0.0 1 +B1M const_25 C4B C5B C6B C7B 0.000 0.0 1 +B1M const_28 O5M C5B C6B H6B 0.000 0.0 1 +B1M sp2_sp2_103 C4B C5B O5M C5O 180.000 5.0 2 +B1M const_29 C5B C6B C7B C8B 0.000 0.0 1 +B1M const_32 H6B C6B C7B H7B 0.000 0.0 1 +B1M sp3_sp3_278 HO51 C5O O5M C5B -60.000 20.0 3 +B1M sp2_sp3_53 O28 C27 C26 C2 120.000 20.0 6 +B1M sp2_sp2_43 C26 C27 N29 H291 180.000 5.0 2 +B1M sp2_sp2_46 O28 C27 N29 H292 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1054,153 +1246,200 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B1M chir_01 N21 CO C1 C4 negativ -B1M chir_02 N22 CO C6 C9 positiv -B1M chir_03 N23 CO C11 C14 negativ -B1M chir_04 N24 CO C16 C19 positiv -B1M chir_05 C1 N21 C20 C2 positiv -B1M chir_06 C2 C1 C25 C26 negativ -B1M chir_07 C3 C2 C30 C4 positiv -B1M chir_08 C7 C6 C36 C37 negativ -B1M chir_09 C8 C7 C41 C9 positiv -B1M chir_10 C12 C11 C46 C47 negativ -B1M chir_11 C13 C12 C48 C14 positiv -B1M chir_12 C17 C16 C54 C55 positiv -B1M chir_13 C18 C17 C60 C19 negativ -B1M chir_14 C2P C1P C3P O3 negativ -B1M chir_15 C3R O2 C2R C4R negativ -B1M chir_16 C2R C3R O7R C1R negativ -B1M chir_17 C1R C2R O6R N1B positiv -B1M chir_18 C4R C3R O6R C5R positiv +B1M chir_1 C1 N21 C19 C2 negative +B1M chir_2 C2 C1 C3 C26 positive +B1M chir_3 C3 C4 C2 C30 positive +B1M chir_4 C7 C6 C8 C37 positive +B1M chir_5 C8 C9 C7 C41 positive +B1M chir_6 C13 C14 C12 C48 positive +B1M chir_7 C17 C16 C18 C55 negative +B1M chir_8 C18 C19 C17 C60 negative +B1M chir_9 C2P O3 C1P C3P negative +B1M chir_10 P O2 O3 O5 both +B1M chir_11 C3R O2 C4R C2R positive +B1M chir_12 C2R O7R C1R C3R negative +B1M chir_13 C1R O6R N1B C2R positive +B1M chir_14 C4R O6R C3R C5R negative +B1M chir_15 C12 C11 C13 C46 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B1M plan-1 C27 0.020 -B1M plan-1 C26 0.020 -B1M plan-1 O28 0.020 -B1M plan-1 N29 0.020 -B1M plan-1 H292 0.020 -B1M plan-1 H291 0.020 -B1M plan-2 N29 0.020 -B1M plan-2 C27 0.020 -B1M plan-2 H291 0.020 -B1M plan-2 H292 0.020 -B1M plan-3 C32 0.020 -B1M plan-3 C31 0.020 -B1M plan-3 O34 0.020 -B1M plan-3 N33 0.020 -B1M plan-3 H332 0.020 -B1M plan-3 H331 0.020 -B1M plan-4 N33 0.020 -B1M plan-4 C32 0.020 -B1M plan-4 H331 0.020 -B1M plan-4 H332 0.020 -B1M plan-5 C4 0.020 -B1M plan-5 N21 0.020 -B1M plan-5 C3 0.020 -B1M plan-5 C5 0.020 -B1M plan-6 C5 0.020 -B1M plan-6 C4 0.020 -B1M plan-6 C35 0.020 -B1M plan-6 C6 0.020 -B1M plan-7 C6 0.020 -B1M plan-7 N22 0.020 -B1M plan-7 C5 0.020 -B1M plan-7 C7 0.020 -B1M plan-8 C38 0.020 -B1M plan-8 C37 0.020 -B1M plan-8 O39 0.020 -B1M plan-8 N40 0.020 -B1M plan-8 H402 0.020 -B1M plan-8 H401 0.020 -B1M plan-9 N40 0.020 -B1M plan-9 C38 0.020 -B1M plan-9 H401 0.020 -B1M plan-9 H402 0.020 -B1M plan-10 C43 0.020 -B1M plan-10 C42 0.020 -B1M plan-10 O44 0.020 -B1M plan-10 N45 0.020 -B1M plan-10 H452 0.020 -B1M plan-10 H451 0.020 -B1M plan-11 N45 0.020 -B1M plan-11 C43 0.020 -B1M plan-11 H451 0.020 -B1M plan-11 H452 0.020 -B1M plan-12 C9 0.020 -B1M plan-12 N22 0.020 -B1M plan-12 C8 0.020 -B1M plan-12 C10 0.020 -B1M plan-12 H10 0.020 -B1M plan-13 C10 0.020 -B1M plan-13 C9 0.020 -B1M plan-13 C11 0.020 -B1M plan-13 H10 0.020 -B1M plan-14 C11 0.020 -B1M plan-14 N23 0.020 -B1M plan-14 C10 0.020 -B1M plan-14 C12 0.020 -B1M plan-14 H10 0.020 -B1M plan-15 C50 0.020 -B1M plan-15 C49 0.020 -B1M plan-15 O51 0.020 -B1M plan-15 N52 0.020 -B1M plan-15 H522 0.020 -B1M plan-15 H521 0.020 -B1M plan-16 N52 0.020 -B1M plan-16 C50 0.020 -B1M plan-16 H521 0.020 -B1M plan-16 H522 0.020 -B1M plan-17 C14 0.020 -B1M plan-17 N23 0.020 -B1M plan-17 C13 0.020 -B1M plan-17 C15 0.020 -B1M plan-18 C15 0.020 -B1M plan-18 C14 0.020 -B1M plan-18 C53 0.020 -B1M plan-18 C16 0.020 -B1M plan-19 C16 0.020 -B1M plan-19 N24 0.020 -B1M plan-19 C15 0.020 -B1M plan-19 C17 0.020 -B1M plan-20 C57 0.020 -B1M plan-20 C56 0.020 -B1M plan-20 O58 0.020 -B1M plan-20 N59 0.020 -B1M plan-20 H59 0.020 -B1M plan-21 N59 0.020 -B1M plan-21 C57 0.020 -B1M plan-21 C1P 0.020 -B1M plan-21 H59 0.020 -B1M plan-22 C61 0.020 -B1M plan-22 C60 0.020 -B1M plan-22 O63 0.020 -B1M plan-22 N62 0.020 -B1M plan-22 H622 0.020 -B1M plan-22 H621 0.020 -B1M plan-23 N62 0.020 -B1M plan-23 C61 0.020 -B1M plan-23 H621 0.020 -B1M plan-23 H622 0.020 -B1M plan-24 C19 0.020 -B1M plan-24 N24 0.020 -B1M plan-24 C1 0.020 -B1M plan-24 C18 0.020 -B1M plan-25 N1B 0.020 -B1M plan-25 C1R 0.020 -B1M plan-25 C8B 0.020 -B1M plan-25 C2B 0.020 -B1M plan-25 N3B 0.020 -B1M plan-25 C9B 0.020 -B1M plan-25 C7B 0.020 -B1M plan-25 C4B 0.020 -B1M plan-25 C5B 0.020 -B1M plan-25 C6B 0.020 -B1M plan-25 H2B 0.020 -B1M plan-25 H4B 0.020 -B1M plan-25 O5M 0.020 -B1M plan-25 H6B 0.020 -B1M plan-25 H7B 0.020 +B1M plan-1 C1R 0.020 +B1M plan-1 C2B 0.020 +B1M plan-1 C4B 0.020 +B1M plan-1 C7B 0.020 +B1M plan-1 C8B 0.020 +B1M plan-1 C9B 0.020 +B1M plan-1 H2B 0.020 +B1M plan-1 N1B 0.020 +B1M plan-1 N3B 0.020 +B1M plan-2 C4B 0.020 +B1M plan-2 C5B 0.020 +B1M plan-2 C6B 0.020 +B1M plan-2 C7B 0.020 +B1M plan-2 C8B 0.020 +B1M plan-2 C9B 0.020 +B1M plan-2 H4B 0.020 +B1M plan-2 H6B 0.020 +B1M plan-2 H7B 0.020 +B1M plan-2 N1B 0.020 +B1M plan-2 N3B 0.020 +B1M plan-2 O5M 0.020 +B1M plan-3 C26 0.020 +B1M plan-3 C27 0.020 +B1M plan-3 N29 0.020 +B1M plan-3 O28 0.020 +B1M plan-4 C27 0.020 +B1M plan-4 H291 0.020 +B1M plan-4 H292 0.020 +B1M plan-4 N29 0.020 +B1M plan-5 C31 0.020 +B1M plan-5 C32 0.020 +B1M plan-5 N33 0.020 +B1M plan-5 O34 0.020 +B1M plan-6 C32 0.020 +B1M plan-6 H331 0.020 +B1M plan-6 H332 0.020 +B1M plan-6 N33 0.020 +B1M plan-7 C3 0.020 +B1M plan-7 C4 0.020 +B1M plan-7 C5 0.020 +B1M plan-7 N21 0.020 +B1M plan-8 C35 0.020 +B1M plan-8 C4 0.020 +B1M plan-8 C5 0.020 +B1M plan-8 C6 0.020 +B1M plan-9 C5 0.020 +B1M plan-9 C6 0.020 +B1M plan-9 C7 0.020 +B1M plan-9 N22 0.020 +B1M plan-10 C37 0.020 +B1M plan-10 C38 0.020 +B1M plan-10 N40 0.020 +B1M plan-10 O39 0.020 +B1M plan-11 C38 0.020 +B1M plan-11 H401 0.020 +B1M plan-11 H402 0.020 +B1M plan-11 N40 0.020 +B1M plan-12 C42 0.020 +B1M plan-12 C43 0.020 +B1M plan-12 N45 0.020 +B1M plan-12 O44 0.020 +B1M plan-13 C43 0.020 +B1M plan-13 H451 0.020 +B1M plan-13 H452 0.020 +B1M plan-13 N45 0.020 +B1M plan-14 C10 0.020 +B1M plan-14 C8 0.020 +B1M plan-14 C9 0.020 +B1M plan-14 N22 0.020 +B1M plan-15 C10 0.020 +B1M plan-15 C11 0.020 +B1M plan-15 C9 0.020 +B1M plan-15 H10 0.020 +B1M plan-16 C10 0.020 +B1M plan-16 C11 0.020 +B1M plan-16 C12 0.020 +B1M plan-16 N23 0.020 +B1M plan-17 C49 0.020 +B1M plan-17 C50 0.020 +B1M plan-17 N52 0.020 +B1M plan-17 O51 0.020 +B1M plan-18 C50 0.020 +B1M plan-18 H521 0.020 +B1M plan-18 H522 0.020 +B1M plan-18 N52 0.020 +B1M plan-19 C13 0.020 +B1M plan-19 C14 0.020 +B1M plan-19 C15 0.020 +B1M plan-19 N23 0.020 +B1M plan-20 C14 0.020 +B1M plan-20 C15 0.020 +B1M plan-20 C16 0.020 +B1M plan-20 C53 0.020 +B1M plan-21 C15 0.020 +B1M plan-21 C16 0.020 +B1M plan-21 C17 0.020 +B1M plan-21 N24 0.020 +B1M plan-22 C56 0.020 +B1M plan-22 C57 0.020 +B1M plan-22 N59 0.020 +B1M plan-22 O58 0.020 +B1M plan-23 C1P 0.020 +B1M plan-23 C57 0.020 +B1M plan-23 H59 0.020 +B1M plan-23 N59 0.020 +B1M plan-24 C60 0.020 +B1M plan-24 C61 0.020 +B1M plan-24 N62 0.020 +B1M plan-24 O63 0.020 +B1M plan-25 C61 0.020 +B1M plan-25 H621 0.020 +B1M plan-25 H622 0.020 +B1M plan-25 N62 0.020 +B1M plan-26 C1 0.020 +B1M plan-26 C18 0.020 +B1M plan-26 C19 0.020 +B1M plan-26 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B1M ring-1 N21 NO +B1M ring-1 C1 NO +B1M ring-1 C2 NO +B1M ring-1 C3 NO +B1M ring-1 C4 NO +B1M ring-2 N22 NO +B1M ring-2 C6 NO +B1M ring-2 C7 NO +B1M ring-2 C8 NO +B1M ring-2 C9 NO +B1M ring-3 N23 NO +B1M ring-3 C11 NO +B1M ring-3 C12 NO +B1M ring-3 C13 NO +B1M ring-3 C14 NO +B1M ring-4 N24 NO +B1M ring-4 C16 NO +B1M ring-4 C17 NO +B1M ring-4 C18 NO +B1M ring-4 C19 NO +B1M ring-5 C3R NO +B1M ring-5 C2R NO +B1M ring-5 C1R NO +B1M ring-5 O6R NO +B1M ring-5 C4R NO +B1M ring-6 N1B YES +B1M ring-6 C8B YES +B1M ring-6 C2B YES +B1M ring-6 N3B YES +B1M ring-6 C9B YES +B1M ring-7 C8B YES +B1M ring-7 C9B YES +B1M ring-7 C4B YES +B1M ring-7 C5B YES +B1M ring-7 C6B YES +B1M ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B1M acedrg 290 "dictionary generator" +B1M acedrg_database 12 "data source" +B1M rdkit 2019.09.1 "Chemoinformatics tool" +B1M servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +B1M servalcat 0.4.62 'optimization tool' diff --git a/b/B1R.cif b/b/B1R.cif new file mode 100644 index 0000000000..6408a69e72 --- /dev/null +++ b/b/B1R.cif @@ -0,0 +1,489 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +B1R B1R . NON-POLYMER 49 25 . + +data_comp_B1R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +B1R RU1 RU1 RU RU 2.00 44.490 24.300 2.843 +B1R N1 N1 N NH1 0 40.574 28.924 7.899 +B1R S1 S1 S S2 0 42.521 30.782 5.745 +B1R C2 C2 C CH1 0 43.559 29.315 6.023 +B1R N2 N2 N NH1 0 42.691 28.895 8.399 +B1R C3 C3 C CR5 0 41.459 29.110 8.895 +B1R O3 O3 O O 0 41.187 29.421 10.064 +B1R C4 C4 C CH1 0 42.689 28.463 7.016 +B1R C5 C5 C CH1 0 41.198 28.632 6.626 +B1R C6 C6 C CH2 0 41.056 29.765 5.609 +B1R C7 C7 C CH2 0 44.984 29.734 6.407 +B1R C8 C8 C CH2 0 46.069 28.650 6.508 +B1R C9 C9 C CH2 0 47.113 28.571 5.377 +B1R C10 C10 C CH2 0 46.718 27.851 4.080 +B1R C11 C11 C C 0 46.559 26.354 4.223 +B1R O12 O12 O O 0 47.578 25.682 4.214 +B1R C14 C14 C CR15 0 43.708 24.139 4.875 +B1R C15 C15 C CR15 0 43.054 25.206 4.213 +B1R C16 C16 C CR15 0 44.019 26.157 3.882 +B1R C17 C17 C CR5 -1 45.246 25.699 4.355 +B1R C18 C18 C CR15 0 45.063 24.452 4.945 +B1R C19 C19 C CR15 0 42.851 23.090 2.074 +B1R C20 C20 C CR15 0 43.987 22.264 2.242 +B1R C21 C21 C CR15 0 44.990 22.741 1.392 +B1R C22 C22 C CR15 -1 44.480 23.865 0.697 +B1R C23 C23 C CR15 0 43.166 24.083 1.119 +B1R H1 H1 H H 0 39.722 28.990 8.021 +B1R H2 H2 H H 0 43.615 28.814 5.159 +B1R H3 H3 H H 0 43.398 28.987 8.885 +B1R H4 H4 H H 0 42.950 27.513 6.966 +B1R H5 H5 H H 0 40.838 27.790 6.258 +B1R H6 H6 H H 0 40.977 29.397 4.694 +B1R H7 H7 H H 0 40.246 30.301 5.802 +B1R H8 H8 H H 0 44.935 30.184 7.277 +B1R H9 H9 H H 0 45.280 30.409 5.759 +B1R H10 H10 H H 0 45.639 27.770 6.589 +B1R H11 H11 H H 0 46.556 28.788 7.349 +B1R H12 H12 H H 0 47.909 28.123 5.738 +B1R H13 H13 H H 0 47.386 29.486 5.144 +B1R H14 H14 H H 0 47.405 28.029 3.405 +B1R H15 H15 H H 0 45.880 28.235 3.751 +B1R H114 H114 H H 0 43.299 23.359 5.208 +B1R H115 H115 H H 0 42.134 25.261 4.023 +B1R H16 H16 H H 0 43.864 26.974 3.439 +B1R H18 H18 H H 0 45.739 23.926 5.340 +B1R H19 H19 H H 0 42.030 22.999 2.524 +B1R H20 H20 H H 0 44.055 21.523 2.819 +B1R H21 H21 H H 0 45.854 22.378 1.299 +B1R H22 H22 H H 0 44.948 24.380 0.063 +B1R H23 H23 H H 0 42.592 24.764 0.816 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B1R N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +B1R S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +B1R C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +B1R N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +B1R C3 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +B1R O3 O(C[5]N[5]2) +B1R C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +B1R C5 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +B1R C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B1R C7 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +B1R C8 C(CC[5]HH)(CCHH)(H)2 +B1R C9 C(CCHH)2(H)2 +B1R C10 C(CC[5a]O)(CCHH)(H)2 +B1R C11 C(C[5a]C[5a]2)(CCHH)(O) +B1R O12 O(CC[5a]C) +B1R C14 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +B1R C15 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +B1R C16 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +B1R C17 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +B1R C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +B1R C19 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R C20 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R C21 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R C22 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R C23 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B1R H1 H(N[5]C[5,5]C[5]) +B1R H2 H(C[5]C[5,5]S[5]C) +B1R H3 H(N[5]C[5,5]C[5]) +B1R H4 H(C[5,5]C[5,5]C[5]N[5]) +B1R H5 H(C[5,5]C[5,5]C[5]N[5]) +B1R H6 H(C[5]C[5,5]S[5]H) +B1R H7 H(C[5]C[5,5]S[5]H) +B1R H8 H(CC[5]CH) +B1R H9 H(CC[5]CH) +B1R H10 H(CCCH) +B1R H11 H(CCCH) +B1R H12 H(CCCH) +B1R H13 H(CCCH) +B1R H14 H(CCCH) +B1R H15 H(CCCH) +B1R H114 H(C[5a]C[5a]2) +B1R H115 H(C[5a]C[5a]2) +B1R H16 H(C[5a]C[5a]2) +B1R H18 H(C[5a]C[5a]2) +B1R H19 H(C[5a]C[5a]2) +B1R H20 H(C[5a]C[5a]2) +B1R H21 H(C[5a]C[5a]2) +B1R H22 H(C[5a]C[5a]2) +B1R H23 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +B1R RU1 C14 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C15 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C16 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C17 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C18 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C19 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C20 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C21 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C22 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C23 SING n 2.18 0.03 2.18 0.03 +B1R N1 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +B1R N1 C5 SINGLE n 1.447 0.0100 1.447 0.0100 +B1R S1 C2 SINGLE n 1.818 0.0148 1.818 0.0148 +B1R S1 C6 SINGLE n 1.787 0.0200 1.787 0.0200 +B1R C2 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +B1R C2 C7 SINGLE n 1.519 0.0178 1.519 0.0178 +B1R N2 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +B1R N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +B1R C3 O3 DOUBLE n 1.240 0.0100 1.240 0.0100 +B1R C4 C5 SINGLE n 1.547 0.0194 1.547 0.0194 +B1R C5 C6 SINGLE n 1.529 0.0100 1.529 0.0100 +B1R C7 C8 SINGLE n 1.530 0.0100 1.530 0.0100 +B1R C8 C9 SINGLE n 1.521 0.0200 1.521 0.0200 +B1R C9 C10 SINGLE n 1.529 0.0148 1.529 0.0148 +B1R C10 C11 SINGLE n 1.509 0.0100 1.509 0.0100 +B1R C11 O12 DOUBLE n 1.220 0.0100 1.220 0.0100 +B1R C11 C17 SINGLE n 1.469 0.0100 1.469 0.0100 +B1R C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +B1R C14 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +B1R C15 C16 DOUBLE y 1.404 0.0200 1.404 0.0200 +B1R C16 C17 SINGLE y 1.390 0.0153 1.390 0.0153 +B1R C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +B1R C19 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +B1R C19 C23 DOUBLE y 1.411 0.0182 1.411 0.0182 +B1R C20 C21 DOUBLE y 1.411 0.0182 1.411 0.0182 +B1R C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +B1R C22 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +B1R N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +B1R C2 H2 SINGLE n 1.092 0.0100 1.000 0.0100 +B1R N2 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +B1R C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +B1R C5 H5 SINGLE n 1.092 0.0100 0.987 0.0184 +B1R C6 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +B1R C6 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +B1R C7 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +B1R C7 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +B1R C8 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +B1R C8 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +B1R C9 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +B1R C9 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +B1R C10 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +B1R C10 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +B1R C14 H114 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C15 H115 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C16 H16 SINGLE n 1.085 0.0150 0.943 0.0157 +B1R C18 H18 SINGLE n 1.085 0.0150 0.943 0.0157 +B1R C19 H19 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C20 H20 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C21 H21 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C22 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +B1R C23 H23 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +B1R C3 N1 C5 113.758 1.58 +B1R C3 N1 H1 121.984 3.00 +B1R C5 N1 H1 124.258 3.00 +B1R C2 S1 C6 89.912 3.00 +B1R S1 C2 C4 104.439 3.00 +B1R S1 C2 C7 112.468 3.00 +B1R S1 C2 H2 107.905 1.50 +B1R C4 C2 C7 115.638 3.00 +B1R C4 C2 H2 108.008 1.50 +B1R C7 C2 H2 107.958 1.50 +B1R C3 N2 C4 113.758 1.58 +B1R C3 N2 H3 121.984 3.00 +B1R C4 N2 H3 124.258 3.00 +B1R N1 C3 N2 108.208 1.50 +B1R N1 C3 O3 125.896 1.55 +B1R N2 C3 O3 125.896 1.55 +B1R C2 C4 N2 114.000 3.00 +B1R C2 C4 C5 108.461 1.50 +B1R C2 C4 H4 110.742 1.50 +B1R N2 C4 C5 102.833 1.50 +B1R N2 C4 H4 110.185 1.50 +B1R C5 C4 H4 110.728 1.50 +B1R N1 C5 C4 102.833 1.50 +B1R N1 C5 C6 114.000 3.00 +B1R N1 C5 H5 110.185 1.50 +B1R C4 C5 C6 108.476 3.00 +B1R C4 C5 H5 110.728 1.50 +B1R C6 C5 H5 110.608 1.50 +B1R S1 C6 C5 106.405 3.00 +B1R S1 C6 H6 110.460 1.50 +B1R S1 C6 H7 110.460 1.50 +B1R C5 C6 H6 110.391 1.50 +B1R C5 C6 H7 110.391 1.50 +B1R H6 C6 H7 108.555 1.50 +B1R C2 C7 C8 114.367 3.00 +B1R C2 C7 H8 108.636 1.50 +B1R C2 C7 H9 108.636 1.50 +B1R C8 C7 H8 108.645 1.50 +B1R C8 C7 H9 108.645 1.50 +B1R H8 C7 H9 107.591 1.50 +B1R C7 C8 C9 112.579 3.00 +B1R C7 C8 H10 109.093 1.50 +B1R C7 C8 H11 109.093 1.50 +B1R C9 C8 H10 108.661 1.50 +B1R C9 C8 H11 108.661 1.50 +B1R H10 C8 H11 107.572 1.94 +B1R C8 C9 C10 113.872 3.00 +B1R C8 C9 H12 108.606 1.80 +B1R C8 C9 H13 108.606 1.80 +B1R C10 C9 H12 108.490 1.50 +B1R C10 C9 H13 108.490 1.50 +B1R H12 C9 H13 107.566 1.82 +B1R C9 C10 C11 113.411 1.50 +B1R C9 C10 H14 108.724 1.50 +B1R C9 C10 H15 108.724 1.50 +B1R C11 C10 H14 108.902 1.50 +B1R C11 C10 H15 108.902 1.50 +B1R H14 C10 H15 107.610 1.50 +B1R C10 C11 O12 120.316 3.00 +B1R C10 C11 C17 119.198 3.00 +B1R O12 C11 C17 120.486 1.50 +B1R C15 C14 C18 108.006 1.50 +B1R C15 C14 H114 125.997 2.30 +B1R C18 C14 H114 125.997 2.30 +B1R C14 C15 C16 108.006 1.50 +B1R C14 C15 H115 125.997 2.30 +B1R C16 C15 H115 125.997 2.30 +B1R C15 C16 C17 108.153 1.50 +B1R C15 C16 H16 126.343 2.30 +B1R C17 C16 H16 125.505 3.00 +B1R C11 C17 C16 126.159 3.00 +B1R C11 C17 C18 126.159 3.00 +B1R C16 C17 C18 107.682 2.33 +B1R C14 C18 C17 108.153 1.50 +B1R C14 C18 H18 126.343 2.30 +B1R C17 C18 H18 125.505 3.00 +B1R C20 C19 C23 108.000 1.50 +B1R C20 C19 H19 126.000 2.30 +B1R C23 C19 H19 126.000 2.30 +B1R C19 C20 C21 108.000 1.50 +B1R C19 C20 H20 126.000 2.30 +B1R C21 C20 H20 126.000 2.30 +B1R C20 C21 C22 108.000 1.50 +B1R C20 C21 H21 126.000 2.30 +B1R C22 C21 H21 126.000 2.30 +B1R C21 C22 C23 108.000 1.50 +B1R C21 C22 H22 126.000 2.30 +B1R C23 C22 H22 126.000 2.30 +B1R C19 C23 C22 108.000 1.50 +B1R C19 C23 H23 126.000 2.30 +B1R C22 C23 H23 126.000 2.30 +B1R C19 RU1 C20 38.456 3.598 +B1R C19 RU1 C21 64.366 3.069 +B1R C19 RU1 C22 64.366 3.069 +B1R C19 RU1 C23 38.456 3.598 +B1R C19 RU1 C14 159.585 6.968 +B1R C19 RU1 C15 159.585 6.968 +B1R C19 RU1 C18 126.204 5.731 +B1R C19 RU1 C16 126.204 5.731 +B1R C19 RU1 C17 112.144 3.895 +B1R C20 RU1 C21 38.456 3.598 +B1R C20 RU1 C22 64.366 3.069 +B1R C20 RU1 C23 64.366 3.069 +B1R C20 RU1 C14 126.204 5.731 +B1R C20 RU1 C15 159.585 6.968 +B1R C20 RU1 C18 112.144 3.895 +B1R C20 RU1 C16 159.585 6.968 +B1R C20 RU1 C17 126.204 5.731 +B1R C21 RU1 C22 38.456 3.598 +B1R C21 RU1 C23 64.366 3.069 +B1R C21 RU1 C14 112.144 3.895 +B1R C21 RU1 C15 126.204 5.731 +B1R C21 RU1 C18 126.204 5.731 +B1R C21 RU1 C16 159.585 6.968 +B1R C21 RU1 C17 159.585 6.968 +B1R C22 RU1 C23 38.456 3.598 +B1R C22 RU1 C14 126.204 5.731 +B1R C22 RU1 C15 112.144 3.895 +B1R C22 RU1 C18 159.585 6.968 +B1R C22 RU1 C16 126.204 5.731 +B1R C22 RU1 C17 159.585 6.968 +B1R C23 RU1 C14 159.585 6.968 +B1R C23 RU1 C15 126.204 5.731 +B1R C23 RU1 C18 159.585 6.968 +B1R C23 RU1 C16 112.144 3.895 +B1R C23 RU1 C17 126.204 5.731 +B1R C14 RU1 C15 38.456 3.598 +B1R C14 RU1 C18 38.456 3.598 +B1R C14 RU1 C16 64.366 3.069 +B1R C14 RU1 C17 64.366 3.069 +B1R C15 RU1 C18 64.366 3.069 +B1R C15 RU1 C16 38.456 3.598 +B1R C15 RU1 C17 64.366 3.069 +B1R C18 RU1 C16 64.366 3.069 +B1R C18 RU1 C17 38.456 3.598 +B1R C16 RU1 C17 38.456 3.598 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +B1R sp2_sp2_33 N2 C3 N1 C5 0.000 5.0 1 +B1R sp2_sp2_36 O3 C3 N1 H1 0.000 5.0 1 +B1R sp2_sp3_7 C3 N1 C5 C4 0.000 20.0 6 +B1R sp3_sp3_52 C7 C8 C9 C10 180.000 10.0 3 +B1R sp3_sp3_61 C11 C10 C9 C8 180.000 10.0 3 +B1R sp2_sp3_14 O12 C11 C10 C9 120.000 20.0 6 +B1R sp2_sp2_41 C10 C11 C17 C16 180.000 5.0 2 +B1R sp2_sp2_44 O12 C11 C17 C18 180.000 5.0 2 +B1R const_sp2_sp2_1 C18 C14 C15 C16 0.000 0.0 1 +B1R const_sp2_sp2_4 H114 C14 C15 H115 0.000 0.0 1 +B1R const_45 C15 C14 C18 C17 0.000 0.0 1 +B1R const_48 H114 C14 C18 H18 0.000 0.0 1 +B1R const_sp2_sp2_5 C14 C15 C16 C17 0.000 0.0 1 +B1R const_sp2_sp2_8 H115 C15 C16 H16 0.000 0.0 1 +B1R const_sp2_sp2_9 C15 C16 C17 C18 0.000 0.0 1 +B1R const_12 H16 C16 C17 C11 0.000 0.0 1 +B1R const_13 C16 C17 C18 C14 0.000 0.0 1 +B1R const_16 C11 C17 C18 H18 0.000 0.0 1 +B1R sp3_sp3_2 C7 C2 S1 C6 -60.000 10.0 3 +B1R sp3_sp3_31 C5 C6 S1 C2 180.000 10.0 3 +B1R const_17 C23 C19 C20 C21 0.000 0.0 1 +B1R const_20 H19 C19 C20 H20 0.000 0.0 1 +B1R const_49 C20 C19 C23 C22 0.000 0.0 1 +B1R const_52 H19 C19 C23 H23 0.000 0.0 1 +B1R const_21 C19 C20 C21 C22 0.000 0.0 1 +B1R const_24 H20 C20 C21 H21 0.000 0.0 1 +B1R const_25 C20 C21 C22 C23 0.000 0.0 1 +B1R const_28 H21 C21 C22 H22 0.000 0.0 1 +B1R const_29 C21 C22 C23 C19 0.000 0.0 1 +B1R const_32 H22 C22 C23 H23 0.000 0.0 1 +B1R sp3_sp3_8 C7 C2 C4 N2 -60.000 10.0 3 +B1R sp3_sp3_34 S1 C2 C7 C8 180.000 10.0 3 +B1R sp2_sp2_37 N1 C3 N2 C4 0.000 5.0 1 +B1R sp2_sp2_40 O3 C3 N2 H3 0.000 5.0 1 +B1R sp2_sp3_2 C3 N2 C4 C2 120.000 20.0 6 +B1R sp3_sp3_14 C2 C4 C5 N1 180.000 10.0 3 +B1R sp3_sp3_25 N1 C5 C6 S1 180.000 10.0 3 +B1R sp3_sp3_43 C2 C7 C8 C9 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +B1R chir_1 C2 S1 C4 C7 positive +B1R chir_2 C4 N2 C2 C5 positive +B1R chir_3 C5 N1 C6 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +B1R plan-1 C11 0.020 +B1R plan-1 C14 0.020 +B1R plan-1 C15 0.020 +B1R plan-1 C16 0.020 +B1R plan-1 C17 0.020 +B1R plan-1 C18 0.020 +B1R plan-1 H114 0.020 +B1R plan-1 H115 0.020 +B1R plan-1 H16 0.020 +B1R plan-1 H18 0.020 +B1R plan-2 C19 0.020 +B1R plan-2 C20 0.020 +B1R plan-2 C21 0.020 +B1R plan-2 C22 0.020 +B1R plan-2 C23 0.020 +B1R plan-2 H19 0.020 +B1R plan-2 H20 0.020 +B1R plan-2 H21 0.020 +B1R plan-2 H22 0.020 +B1R plan-2 H23 0.020 +B1R plan-3 C3 0.020 +B1R plan-3 C5 0.020 +B1R plan-3 H1 0.020 +B1R plan-3 N1 0.020 +B1R plan-4 C3 0.020 +B1R plan-4 C4 0.020 +B1R plan-4 H3 0.020 +B1R plan-4 N2 0.020 +B1R plan-5 C3 0.020 +B1R plan-5 N1 0.020 +B1R plan-5 N2 0.020 +B1R plan-5 O3 0.020 +B1R plan-6 C10 0.020 +B1R plan-6 C11 0.020 +B1R plan-6 C17 0.020 +B1R plan-6 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B1R ring-1 N1 NO +B1R ring-1 N2 NO +B1R ring-1 C3 NO +B1R ring-1 C4 NO +B1R ring-1 C5 NO +B1R ring-2 C14 YES +B1R ring-2 C15 YES +B1R ring-2 C16 YES +B1R ring-2 C17 YES +B1R ring-2 C18 YES +B1R ring-3 S1 NO +B1R ring-3 C2 NO +B1R ring-3 C4 NO +B1R ring-3 C5 NO +B1R ring-3 C6 NO +B1R ring-4 C19 YES +B1R ring-4 C20 YES +B1R ring-4 C21 YES +B1R ring-4 C22 YES +B1R ring-4 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B1R acedrg 290 "dictionary generator" +B1R acedrg_database 12 "data source" +B1R rdkit 2019.09.1 "Chemoinformatics tool" +B1R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +B1R servalcat 0.4.62 'optimization tool' diff --git a/b/B1Z.cif b/b/B1Z.cif index ca864eae91..4752c54111 100644 --- a/b/B1Z.cif +++ b/b/B1Z.cif @@ -7,462 +7,676 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B1Z B1Z 'Adenosylcobalamin ' NON-POLYMER 210 109 . +B1Z B1Z Adenosylcobalamin NON-POLYMER 208 108 . data_comp_B1Z + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B1Z P P P 0 39.886 42.342 52.165 -B1Z CO CO CO 0.000 43.491 45.186 44.257 -B1Z C1 C CT 0.000 45.369 43.427 45.362 -B1Z C2 C CT 0.000 46.759 42.909 44.925 -B1Z C3 C CH2 0.000 47.465 44.232 44.590 -B1Z C4 C CR56 0.000 46.299 45.109 44.215 -B1Z C5 C CR6 0.000 46.381 46.319 43.433 -B1Z C6 C CR56 0.000 45.342 47.190 43.404 -B1Z C7 C CT 0.000 45.347 48.606 42.812 -B1Z C8 C CH2 0.000 44.121 49.177 43.474 -B1Z C9 C CR56 0.000 43.381 47.910 43.749 -B1Z N0A N NH2 0.000 36.386 46.396 37.589 -B1Z C0B C CH3 0.000 47.090 48.856 47.500 -B1Z C10 C CR16 0.000 41.929 47.895 43.763 -B1Z C11 C CR56 0.000 41.208 46.801 43.872 -B1Z C12 C CT 0.000 39.710 46.887 43.799 -B1Z C13 C CH2 0.000 39.339 45.482 44.169 -B1Z C14 C CR56 0.000 40.706 44.798 44.242 -B1Z C15 C CR6 0.000 40.814 43.359 44.352 -B1Z C16 C CR56 0.000 41.973 42.783 44.706 -B1Z C17 C CT 0.000 42.199 41.355 45.185 -B1Z C18 C CH2 0.000 43.574 41.478 45.799 -B1Z C19 C CH2 0.000 44.047 42.764 45.215 -B1Z C1A C CH2 0.000 40.777 43.199 40.612 -B1Z N1A N N 0.000 36.181 45.596 39.776 -B1Z C1B C CH3 0.000 45.715 49.293 50.051 -B1Z N1B N N 0.000 42.224 46.152 48.318 -B1Z C1P C CH2 0.000 38.997 39.175 50.187 -B1Z C1R C CH2 0.000 41.191 46.033 49.364 -B1Z C20 C CH3 0.000 45.316 43.645 46.870 -B1Z N21 N N 0.000 45.196 44.626 44.572 -B1Z N22 N N 0.000 44.089 46.874 43.823 -B1Z N23 N N 0.000 41.703 45.585 44.089 -B1Z N24 N N 0.000 43.122 43.459 44.730 -B1Z C25 C CH3 0.000 47.418 42.148 46.061 -B1Z C26 C CH2 0.000 46.791 42.017 43.691 -B1Z C27 C C 0.000 48.105 42.182 42.954 -B1Z O28 O O 0.000 48.087 42.722 41.866 -B1Z N29 N NH2 0.000 49.240 41.752 43.512 -B1Z C2A C CH2 0.000 41.713 42.256 39.872 -B1Z C2B C CR15 0.000 42.185 45.536 47.136 -B1Z C2C C CR16 0.000 36.645 44.953 40.861 -B1Z C2P C CH2 0.000 38.618 40.163 51.299 -B1Z O2P O O2 0.000 39.821 42.944 50.663 -B1Z C2R C CH2 0.000 41.358 44.739 50.133 -B1Z C30 C CH2 0.000 48.211 44.819 45.773 -B1Z C31 C CH2 0.000 49.726 44.657 45.756 -B1Z C32 C C 0.000 50.312 45.371 46.953 -B1Z O33 O O 0.000 50.498 46.570 46.891 -B1Z N34 N NH2 0.000 50.575 44.655 48.050 -B1Z C35 C CH3 0.000 47.657 46.434 42.645 -B1Z C36 C CH3 0.000 46.534 49.511 43.117 -B1Z C37 C CH2 0.000 45.160 48.365 41.311 -B1Z C38 C C 0.000 45.203 49.607 40.464 -B1Z O39 O O 0.000 44.332 50.466 40.536 -B1Z C3A C CH2 0.000 43.106 42.792 40.100 -B1Z N3A N N 0.000 37.857 44.386 40.922 -B1Z N3B N N 0.000 43.271 45.844 46.407 -B1Z C3P C CH3 0.000 37.822 39.416 52.368 -B1Z O3P O O2 0.000 39.776 40.758 51.888 -B1Z C3R C CH2 0.000 39.951 44.347 50.497 -B1Z N40 N NH2 0.000 46.242 49.654 39.634 -B1Z C41 C CH2 0.000 44.475 49.910 44.763 -B1Z C42 C CH2 0.000 43.228 50.092 45.623 -B1Z C43 C C 0.000 43.354 51.009 46.808 -B1Z O44 O O 0.000 44.421 51.453 47.166 -B1Z N45 N NH2 0.000 42.209 51.301 47.410 -B1Z C46 C CH3 0.000 39.256 47.204 42.395 -B1Z C47 C CH3 0.000 39.263 47.938 44.790 -B1Z C48 C CH2 0.000 38.491 45.504 45.432 -B1Z C49 C CH2 0.000 37.085 45.022 45.115 -B1Z C4A C CH2 0.000 42.959 43.554 41.406 -B1Z C4B C CR16 0.000 45.249 47.315 46.800 -B1Z C4D C CR56 0.000 38.701 44.426 39.870 -B1Z O4P O O2 0.000 41.281 42.683 52.665 -B1Z C4R C CH2 0.000 39.123 44.880 49.361 -B1Z C50 C C 0.000 36.078 45.699 46.019 -B1Z O51 O O 0.000 36.236 46.872 46.312 -B1Z N52 N NH2 0.000 35.044 44.962 46.450 -B1Z C53 C CH3 0.000 39.547 42.629 43.985 -B1Z C54 C CH3 0.000 42.262 40.438 43.977 -B1Z C55 C CH2 0.000 41.129 41.002 46.227 -B1Z C56 C CH2 0.000 41.492 40.229 47.493 -B1Z C57 C C 0.000 40.236 40.244 48.349 -B1Z O58 O O 0.000 39.270 40.882 47.960 -B1Z N59 N NH2 0.000 40.231 39.545 49.491 -B1Z C5A C CH2 0.000 43.868 44.763 41.485 -B1Z C5B C CR6 0.000 45.798 48.158 47.759 -B1Z C5E C CR56 0.000 38.260 45.115 38.652 -B1Z O5P O O 0.000 38.669 42.818 52.939 -B1Z C5R C CH2 0.000 37.783 45.349 49.897 -B1Z C60 C CH2 0.000 44.492 40.294 45.597 -B1Z C61 C C 0.000 44.697 39.654 46.952 -B1Z O62 O O 0.000 44.444 38.473 47.082 -B1Z N63 N NH2 0.000 45.134 40.418 47.950 -B1Z C6A C CR6 0.000 36.904 45.726 38.654 -B1Z O6A O O2 0.000 41.613 44.036 41.418 -B1Z C6B C CR6 0.000 45.100 48.382 49.042 -B1Z O6R O O2 0.000 39.899 45.935 48.783 -B1Z N7A N N 0.000 39.285 45.009 37.784 -B1Z O7A O O2 0.000 41.611 40.955 40.445 -B1Z C7B C CR16 0.000 43.888 47.756 49.308 -B1Z O7R O O2 0.000 41.974 43.712 49.354 -B1Z C8A C CR15 0.000 40.285 44.327 38.404 -B1Z O8A O O2 0.000 44.051 41.717 40.141 -B1Z C8B C CR56 0.000 43.331 46.905 48.363 -B1Z O8R O O2 0.000 37.666 44.818 51.232 -B1Z N9A N N 0.000 39.936 43.969 39.646 -B1Z C9B C CR56 0.000 44.041 46.691 47.081 -B1Z H3 H H 0.000 48.142 44.097 43.734 -B1Z H8 H H 0.000 43.562 49.831 42.788 -B1Z HN0A H H 0.000 35.467 46.721 37.814 -B1Z HN0B H H 0.000 36.971 47.176 37.370 -B1Z H0B H H 0.000 46.893 49.827 47.022 -B1Z H0BA H H 0.000 47.617 49.016 48.452 -B1Z H0BB H H 0.000 47.713 48.239 46.835 -B1Z H10 H H 0.000 41.410 48.839 43.679 -B1Z H13 H H 0.000 38.756 45.031 43.352 -B1Z H18 H H 0.000 43.446 41.623 46.882 -B1Z H1A H H 0.000 40.118 42.601 41.258 -B1Z H1B H H 0.000 45.360 50.320 49.883 -B1Z H1BA H H 0.000 45.429 48.967 51.062 -B1Z H1BB H H 0.000 46.810 49.263 49.952 -B1Z H1P H H 0.000 39.131 38.179 50.634 -B1Z H1PA H H 0.000 38.178 39.141 49.454 -B1Z H1R H H 0.000 41.250 46.886 50.056 -B1Z H20 H H 0.000 44.319 44.013 47.153 -B1Z H20A H H 0.000 45.516 42.694 47.385 -B1Z H20B H H 0.000 46.076 44.386 47.160 -B1Z H25 H H 0.000 48.405 41.786 45.737 -B1Z H25A H H 0.000 47.539 42.815 46.927 -B1Z H25B H H 0.000 46.788 41.292 46.343 -B1Z H26 H H 0.000 46.678 40.967 44.000 -B1Z H26A H H 0.000 45.963 42.294 43.022 -B1Z HN29 H H 0.000 50.109 41.871 43.032 -B1Z HN2A H H 0.000 49.220 41.311 44.409 -B1Z H2A H H 0.000 41.475 42.248 38.798 -B1Z H2B H H 0.000 41.391 44.881 46.810 -B1Z H2C H H 0.000 36.007 44.890 41.730 -B1Z H2P H H 0.000 37.975 40.944 50.867 -B1Z H2R H H 0.000 41.936 44.930 51.049 -B1Z H30 H H 0.000 47.988 45.896 45.810 -B1Z H30A H H 0.000 47.831 44.334 46.684 -B1Z H31 H H 0.000 49.983 43.588 45.802 -B1Z H31A H H 0.000 50.133 45.092 44.832 -B1Z HN34 H H 0.000 50.941 45.105 48.865 -B1Z HN3A H H 0.000 50.406 43.669 48.056 -B1Z H35 H H 0.000 47.653 47.375 42.075 -B1Z H35A H H 0.000 48.515 46.426 43.333 -B1Z H35B H H 0.000 47.736 45.585 41.950 -B1Z H36 H H 0.000 46.390 50.484 42.625 -B1Z H36A H H 0.000 46.613 49.658 44.204 -B1Z H36B H H 0.000 47.457 49.044 42.742 -B1Z H37 H H 0.000 45.959 47.690 40.970 -B1Z H37A H H 0.000 44.183 47.882 41.161 -B1Z H3A H H 0.000 43.361 43.498 39.296 -B1Z H3P H H 0.000 37.543 40.113 53.172 -B1Z H3PA H H 0.000 36.912 38.993 51.918 -B1Z H3PB H H 0.000 38.438 38.604 52.783 -B1Z H3R H H 0.000 39.664 44.866 51.423 -B1Z HN40 H H 0.000 46.350 50.430 39.012 -B1Z HN4A H H 0.000 46.914 48.914 39.632 -B1Z H41 H H 0.000 45.220 49.324 45.322 -B1Z H41A H H 0.000 44.894 50.897 44.517 -B1Z H42 H H 0.000 42.432 50.490 44.976 -B1Z H42A H H 0.000 42.934 49.101 45.998 -B1Z HN45 H H 0.000 42.201 51.915 48.199 -B1Z HN4B H H 0.000 41.353 50.907 47.075 -B1Z H46 H H 0.000 38.158 47.261 42.368 -B1Z H46A H H 0.000 39.681 48.169 42.081 -B1Z H46B H H 0.000 39.598 46.413 41.712 -B1Z H47 H H 0.000 38.167 48.027 44.762 -B1Z H47A H H 0.000 39.581 47.647 45.802 -B1Z H47B H H 0.000 39.716 48.905 44.527 -B1Z H48 H H 0.000 38.942 44.843 46.187 -B1Z H48A H H 0.000 38.446 46.531 45.824 -B1Z H49 H H 0.000 36.848 45.259 44.067 -B1Z H49A H H 0.000 37.033 43.934 45.265 -B1Z H4A H H 0.000 43.150 42.883 42.256 -B1Z H4B H H 0.000 45.750 47.149 45.858 -B1Z H4R H H 0.000 38.957 44.080 48.625 -B1Z HN52 H H 0.000 34.352 45.371 47.044 -B1Z HN5A H H 0.000 34.965 44.003 46.177 -B1Z H53 H H 0.000 39.703 41.545 44.092 -B1Z H53A H H 0.000 38.733 42.949 44.652 -B1Z H53B H H 0.000 39.280 42.860 42.943 -B1Z H54 H H 0.000 42.425 39.403 44.310 -B1Z H54A H H 0.000 41.315 40.499 43.421 -B1Z H54B H H 0.000 43.091 40.748 43.324 -B1Z H55 H H 0.000 40.687 41.954 46.557 -B1Z H55A H H 0.000 40.367 40.406 45.704 -B1Z H56 H H 0.000 41.776 39.196 47.245 -B1Z H56A H H 0.000 42.323 40.721 48.020 -B1Z HN59 H H 0.000 41.106 39.264 49.885 -B1Z H5AA H H 0.000 44.912 44.532 41.225 -B1Z H5AB H H 0.000 43.515 45.605 40.871 -B1Z H5R H H 0.000 37.747 46.448 49.921 -B1Z H5RA H H 0.000 36.967 44.969 49.264 -B1Z H60 H H 0.000 44.032 39.573 44.905 -B1Z H60A H H 0.000 45.457 40.630 45.188 -B1Z HN63 H H 0.000 45.268 40.024 48.859 -B1Z HN6A H H 0.000 45.328 41.386 47.791 -B1Z HO7A H H 0.000 42.194 40.360 39.987 -B1Z H7B H H 0.000 43.382 47.931 50.246 -B1Z HO7R H H 0.000 42.057 42.924 49.877 -B1Z H8A H H 0.000 41.240 44.103 37.952 -B1Z HO8A H H 0.000 44.923 42.066 40.285 -B1Z HO8R H H 0.000 38.261 44.085 51.335 -B1Z H102 H H 0.000 41.216 43.193 53.464 -B1Z H101 H H 0.000 44.312 42.304 44.251 +B1Z CO CO CO CO 2.00 43.296 44.899 44.182 +B1Z P P P P 0 39.879 42.953 52.871 +B1Z C1 C1 C CT 0 45.443 43.199 45.292 +B1Z C2 C2 C CT 0 46.946 42.849 44.714 +B1Z C3 C3 C CH1 0 47.454 44.287 44.291 +B1Z C4 C4 C CR5 0 46.158 44.969 43.859 +B1Z C5 C5 C C 0 46.006 45.974 42.880 +B1Z C6 C6 C CR5 0 45.018 46.970 43.013 +B1Z C7 C7 C CT 0 45.047 48.484 42.680 +B1Z C8 C8 C CH1 0 43.688 48.991 43.299 +B1Z C9 C9 C CR5 0 42.954 47.665 43.442 +B1Z N0A N0A N NH2 0 38.300 47.836 36.345 +B1Z C0B C0B C CH3 0 47.507 48.543 47.091 +B1Z C10 C10 C C1 0 41.580 47.539 43.515 +B1Z C11 C11 C CR5 0 40.846 46.445 43.978 +B1Z C12 C12 C CT 0 39.397 46.498 44.479 +B1Z C13 C13 C CH1 0 39.138 44.994 44.811 +B1Z C14 C14 C CR5 0 40.450 44.301 44.420 +B1Z C15 C15 C C 0 40.697 42.931 44.346 +B1Z C16 C16 C CR5 0 41.880 42.379 44.908 +B1Z C17 C17 C CT 0 42.169 41.044 45.638 +B1Z C18 C18 C CH1 0 43.717 41.170 45.923 +B1Z C19 C19 C CH1 0 44.197 42.324 44.989 +B1Z C1A C1A C CH1 0 40.667 43.638 39.981 +B1Z N1A N1A N NRD6 0 37.471 45.679 36.506 +B1Z C1B C1B C CH3 0 46.467 48.887 49.902 +B1Z N1B N1B N NR5 0 42.493 46.242 48.310 +B1Z C1P C1P C CH2 0 39.070 39.752 51.011 +B1Z C1R C1R C CH1 0 41.633 46.142 49.483 +B1Z C20 C20 C CH3 0 45.399 43.605 46.773 +B1Z N21 N21 N NRD5 -1 45.133 44.431 44.505 +B1Z N22 N22 N NRD5 0 43.795 46.616 43.524 +B1Z N23 N23 N NRD5 0 41.415 45.214 44.083 +B1Z N24 N24 N NRD5 0 42.959 43.149 44.905 +B1Z C25 C25 C CH3 0 47.888 42.135 45.713 +B1Z C26 C26 C CH2 0 46.902 41.950 43.415 +B1Z C27 C27 C C 0 48.195 41.616 42.675 +B1Z O28 O28 O O 0 48.594 42.364 41.774 +B1Z N29 N29 N NH2 0 48.848 40.492 42.969 +B1Z C2A C2A C CH1 0 41.705 42.756 39.273 +B1Z C2B C2B C CR15 0 42.282 45.730 47.072 +B1Z C2C C2C C CR16 0 37.548 44.461 37.053 +B1Z C2P C2P C CH1 0 38.530 40.873 51.892 +B1Z O2P O2P O O2 0 40.188 43.412 51.361 +B1Z C2R C2R C CH1 0 41.854 44.899 50.334 +B1Z C30 C30 C CH2 0 48.248 45.239 45.240 +B1Z C31 C31 C CH2 0 49.772 45.271 45.048 +B1Z C32 C32 C C 0 50.485 46.191 46.020 +B1Z O33 O33 O O 0 50.668 47.376 45.718 +B1Z N34 N34 N NH2 0 50.896 45.691 47.179 +B1Z C35 C35 C CH3 0 46.799 45.869 41.579 +B1Z C36 C36 C CH3 0 46.326 49.111 43.278 +B1Z C37 C37 C CH2 0 44.969 48.785 41.133 +B1Z C38 C38 C C 0 44.923 50.217 40.615 +B1Z O39 O39 O O 0 43.829 50.753 40.405 +B1Z C3A C3A C CH1 0 42.994 43.079 40.044 +B1Z N3A N3A N NRD6 0 38.407 43.997 37.954 +B1Z N3B N3B N NRD5 0 43.253 45.981 46.224 +B1Z C3P C3P C CH3 0 37.443 40.453 52.859 +B1Z O3P O3P O O2 0 39.654 41.397 52.652 +B1Z C3R C3R C CH1 0 40.491 44.764 51.034 +B1Z N40 N40 N NH2 0 46.064 50.859 40.365 +B1Z C41 C41 C CH2 0 43.653 49.797 44.631 +B1Z C42 C42 C CH2 0 42.456 50.739 44.828 +B1Z C43 C43 C C 0 42.558 51.584 46.083 +B1Z O44 O44 O O 0 43.039 52.721 46.018 +B1Z N45 N45 N NH2 0 42.122 51.069 47.226 +B1Z C46 C46 C CH3 0 38.446 46.959 43.350 +B1Z C47 C47 C CH3 0 39.290 47.509 45.647 +B1Z C48 C48 C CH2 0 38.629 44.498 46.196 +B1Z C49 C49 C CH2 0 37.113 44.598 46.434 +B1Z C4A C4A C CH1 0 42.461 43.348 41.467 +B1Z C4B C4B C CR16 0 45.421 47.266 46.594 +B1Z C4D C4D C CR56 0 39.288 44.946 38.315 +B1Z O4P O4P O OP -1 41.110 43.123 53.695 +B1Z C4R C4R C CH1 0 39.496 45.267 49.980 +B1Z C50 C50 C C 0 36.588 43.694 47.535 +B1Z O51 O51 O O 0 36.230 44.186 48.611 +B1Z N52 N52 N NH2 0 36.515 42.388 47.305 +B1Z C53 C53 C CH3 0 39.720 42.059 43.559 +B1Z C54 C54 C CH3 0 41.789 39.808 44.768 +B1Z C55 C55 C CH2 0 41.296 41.098 46.927 +B1Z C56 C56 C CH2 0 41.438 39.994 47.993 +B1Z C57 C57 C C 0 40.164 39.711 48.761 +B1Z O58 O58 O O 0 39.287 39.014 48.227 +B1Z N59 N59 N NH1 0 40.055 40.179 50.020 +B1Z C5A C5A C CH2 -1 43.337 44.231 42.362 +B1Z C5B C5B C CR6 0 46.169 47.969 47.521 +B1Z C5E C5E C CR56 0 39.335 46.243 37.840 +B1Z O5P O5P O O 0 38.627 43.611 53.345 +B1Z C5R C5R C CH2 0 38.321 46.075 50.492 +B1Z C60 C60 C CH2 0 44.642 39.926 45.835 +B1Z C61 C61 C C 0 44.562 38.943 46.994 +B1Z O62 O62 O O 0 43.962 37.870 46.862 +B1Z N63 N63 N NH2 0 45.167 39.279 48.132 +B1Z C6A C6A C CR6 0 38.371 46.620 36.886 +B1Z O6A O6A O O2 0 41.225 44.026 41.233 +B1Z C6B C6B C CR6 0 45.682 48.129 48.854 +B1Z O6R O6R O O2 0 40.265 46.090 49.073 +B1Z N7A N7A N NRD5 0 40.376 46.944 38.433 +B1Z O7A O7A O OH1 0 41.309 41.400 39.341 +B1Z C7B C7B C CR16 0 44.455 47.585 49.211 +B1Z O7R O7R O OH1 0 42.199 43.768 49.555 +B1Z C8A C8A C CR15 0 40.928 46.069 39.237 +B1Z O8A O8A O OH1 0 43.920 42.000 39.983 +B1Z C8B C8B C CR56 0 43.715 46.884 48.263 +B1Z O8R O8R O OH1 0 37.375 45.264 51.169 +B1Z N9A N9A N NR5 0 40.318 44.840 39.219 +B1Z C9B C9B C CR56 0 44.185 46.727 46.955 +B1Z H3 H3 H H 0 47.997 44.177 43.483 +B1Z H8 H8 H H 0 43.166 49.495 42.623 +B1Z HN0A HN0A H H 0 37.676 48.022 35.751 +B1Z HN0B HN0B H H 0 38.877 48.457 36.582 +B1Z H0B H0B H H 0 47.515 49.505 47.227 +B1Z H0BA H0BA H H 0 47.665 48.359 46.150 +B1Z H0BB H0BB H H 0 48.222 48.136 47.611 +B1Z H10 H10 H H 0 41.092 48.327 43.337 +B1Z H13 H13 H H 0 38.504 44.635 44.136 +B1Z H18 H18 H H 0 43.806 41.509 46.853 +B1Z H101 H101 H H 0 44.338 41.917 44.105 +B1Z H1A H1A H H 0 39.825 43.094 40.150 +B1Z H1B H1B H H 0 45.957 48.944 50.728 +B1Z H1BA H1BA H H 0 46.650 49.790 49.590 +B1Z H1BB H1BB H H 0 47.305 48.429 50.082 +B1Z H1P H1P H H 0 38.312 39.326 50.546 +B1Z H1PA H1PA H H 0 39.488 39.071 51.589 +B1Z H1R H1R H H 0 41.764 46.951 50.047 +B1Z H20 H20 H H 0 44.493 43.843 47.036 +B1Z H20A H20A H H 0 45.970 44.371 46.925 +B1Z H20B H20B H H 0 45.699 42.869 47.337 +B1Z H25 H25 H H 0 47.558 41.239 45.899 +B1Z H25A H25A H H 0 47.940 42.630 46.549 +B1Z H25B H25B H H 0 48.785 42.072 45.338 +B1Z H26 H26 H H 0 46.293 42.377 42.762 +B1Z H26A H26A H H 0 46.486 41.085 43.658 +B1Z HN29 HN29 H H 0 49.594 40.286 42.534 +B1Z HN2A HN2A H H 0 48.551 39.947 43.606 +B1Z H2A H2A H H 0 41.797 43.038 38.331 +B1Z H2B H2B H H 0 41.512 45.243 46.862 +B1Z H2C H2C H H 0 36.898 43.841 36.755 +B1Z H2P H2P H H 0 38.175 41.575 51.284 +B1Z H2R H2R H H 0 42.551 45.078 51.015 +B1Z H30 H30 H H 0 48.064 44.995 46.172 +B1Z H30A H30A H H 0 47.913 46.157 45.113 +B1Z H31 H31 H H 0 49.967 45.560 44.145 +B1Z H31A H31A H H 0 50.121 44.373 45.154 +B1Z HN34 HN34 H H 0 51.315 46.220 47.755 +B1Z HN3A HN3A H H 0 50.763 44.838 47.397 +B1Z H35 H35 H H 0 47.158 44.975 41.474 +B1Z H35A H35A H H 0 47.528 46.510 41.594 +B1Z H35B H35B H H 0 46.216 46.063 40.830 +B1Z H36 H36 H H 0 46.293 50.084 43.191 +B1Z H36A H36A H H 0 47.109 48.773 42.801 +B1Z H36B H36B H H 0 46.402 48.871 44.217 +B1Z H37 H37 H H 0 44.189 48.326 40.782 +B1Z H37A H37A H H 0 45.736 48.368 40.715 +B1Z H3A H3A H H 0 43.414 43.900 39.674 +B1Z H3P H3P H H 0 37.155 41.224 53.376 +B1Z H3PA H3PA H H 0 37.788 39.771 53.461 +B1Z H3PB H3PB H H 0 36.686 40.095 52.364 +B1Z H3R H3R H H 0 40.480 45.329 51.845 +B1Z HN40 HN40 H H 0 46.045 51.691 40.056 +B1Z HN4A HN4A H H 0 46.848 50.464 40.510 +B1Z H41 H41 H H 0 44.464 50.341 44.703 +B1Z H41A H41A H H 0 43.662 49.163 45.380 +B1Z H42 H42 H H 0 41.646 50.211 44.872 +B1Z H42A H42A H H 0 42.388 51.326 44.061 +B1Z HN45 HN45 H H 0 42.175 51.553 47.968 +B1Z HN4B HN4B H H 0 41.776 50.250 47.269 +B1Z H46 H46 H H 0 37.517 46.901 43.652 +B1Z H46A H46A H H 0 38.567 46.391 42.563 +B1Z H46B H46B H H 0 38.646 47.885 43.104 +B1Z H47 H47 H H 0 39.498 48.411 45.331 +B1Z H47A H47A H H 0 39.922 47.264 46.348 +B1Z H47B H47B H H 0 38.383 47.500 46.014 +B1Z H48 H48 H H 0 39.088 44.997 46.906 +B1Z H48A H48A H H 0 38.883 43.554 46.303 +B1Z H49 H49 H H 0 36.649 44.376 45.612 +B1Z H49A H49A H H 0 36.894 45.514 46.656 +B1Z H4A H4A H H 0 42.308 42.493 41.946 +B1Z H4B H4B H H 0 45.744 47.157 45.718 +B1Z H4R H4R H H 0 39.144 44.489 49.477 +B1Z HN52 HN52 H H 0 36.207 41.852 47.942 +B1Z HN5A HN5A H H 0 36.768 42.034 46.529 +B1Z H53 H53 H H 0 39.087 42.615 43.078 +B1Z H53A H53A H H 0 39.239 41.480 44.171 +B1Z H53B H53B H H 0 40.211 41.519 42.920 +B1Z H54 H54 H H 0 42.079 38.987 45.206 +B1Z H54A H54A H H 0 42.218 39.879 43.894 +B1Z H54B H54B H H 0 40.826 39.766 44.650 +B1Z H55 H55 H H 0 40.357 41.124 46.650 +B1Z H55A H55A H H 0 41.477 41.950 47.373 +B1Z H56 H56 H H 0 42.134 40.250 48.615 +B1Z H56A H56A H H 0 41.723 39.174 47.571 +B1Z HN59 HN59 H H 0 40.667 40.753 50.279 +B1Z H5AA H5AA H H 0 44.180 43.808 42.337 +B1Z H5AB H5AB H H 0 43.408 45.032 41.867 +B1Z H5R H5R H H 0 37.883 46.513 49.734 +B1Z H5RA H5RA H H 0 38.638 46.778 51.097 +B1Z H60 H60 H H 0 45.561 40.230 45.781 +B1Z H60A H60A H H 0 44.463 39.447 45.008 +B1Z HN63 HN63 H H 0 45.141 38.727 48.826 +B1Z HN6A HN6A H H 0 45.596 40.056 48.206 +B1Z HO7A HO7A H H 0 41.810 40.923 38.863 +B1Z H7B H7B H H 0 44.128 47.695 50.100 +B1Z HO7R HO7R H H 0 42.432 43.129 50.051 +B1Z H8A H8A H H 0 41.671 46.264 39.782 +B1Z HO8A HO8A H H 0 44.661 42.227 40.308 +B1Z HO8R HO8R H H 0 36.737 45.751 51.438 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B1Z P P(OC[5])(OC)(O)2 +B1Z C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +B1Z C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +B1Z C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +B1Z C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +B1Z C5 C(C[5]C[5]N[5])2(CH3) +B1Z C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +B1Z C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +B1Z C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B1Z C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +B1Z N0A N(C[6a]C[5a,6a]N[6a])(H)2 +B1Z C0B C(C[6a]C[6a]2)(H)3 +B1Z C10 C(C[5]C[5]N[5])2(H) +B1Z C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +B1Z C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +B1Z C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +B1Z C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +B1Z C15 C(C[5]C[5]N[5])2(CH3) +B1Z C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +B1Z C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +B1Z C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +B1Z C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +B1Z C1A C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|O<2>,2|C<3>,2|N<2>,3|H<1>} +B1Z N1A N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +B1Z C1B C(C[6a]C[6a]2)(H)3 +B1Z N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +B1Z C1P C(CCHO)(NCH)(H)2 +B1Z C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +B1Z C20 C(C[5]C[5]2N[5])(H)3 +B1Z N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +B1Z N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B1Z N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +B1Z N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +B1Z C25 C(C[5]C[5]2C)(H)3 +B1Z C26 C(C[5]C[5]2C)(CNO)(H)2 +B1Z C27 C(CC[5]HH)(NHH)(O) +B1Z O28 O(CCN) +B1Z N29 N(CCO)(H)2 +B1Z C2A C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|H<1>,3|C<3>} +B1Z C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +B1Z C2C C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +B1Z C2P C(CHHN)(CH3)(OP)(H) +B1Z O2P O(C[5]C[5]2H)(PO3) +B1Z C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +B1Z C30 C(C[5]C[5]2H)(CCHH)(H)2 +B1Z C31 C(CC[5]HH)(CNO)(H)2 +B1Z C32 C(CCHH)(NHH)(O) +B1Z O33 O(CCN) +B1Z N34 N(CCO)(H)2 +B1Z C35 C(CC[5]2)(H)3 +B1Z C36 C(C[5]C[5]2C)(H)3 +B1Z C37 C(C[5]C[5]2C)(CNO)(H)2 +B1Z C38 C(CC[5]HH)(NHH)(O) +B1Z O39 O(CCN) +B1Z C3A C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +B1Z N3A N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +B1Z N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +B1Z C3P C(CCHO)(H)3 +B1Z O3P O(CCCH)(PO3) +B1Z C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +B1Z N40 N(CCO)(H)2 +B1Z C41 C(C[5]C[5]2H)(CCHH)(H)2 +B1Z C42 C(CC[5]HH)(CNO)(H)2 +B1Z C43 C(CCHH)(NHH)(O) +B1Z O44 O(CCN) +B1Z N45 N(CCO)(H)2 +B1Z C46 C(C[5]C[5]2C)(H)3 +B1Z C47 C(C[5]C[5]2C)(H)3 +B1Z C48 C(C[5]C[5]2H)(CCHH)(H)2 +B1Z C49 C(CC[5]HH)(CNO)(H)2 +B1Z C4A C[5](C[5]C[5]HO)(O[5]C[5])(CHH)(H){1|N<3>,1|O<2>,2|H<1>} +B1Z C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +B1Z C4D C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +B1Z O4P O(PO3) +B1Z C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +B1Z C50 C(CCHH)(NHH)(O) +B1Z O51 O(CCN) +B1Z N52 N(CCO)(H)2 +B1Z C53 C(CC[5]2)(H)3 +B1Z C54 C(C[5]C[5]2C)(H)3 +B1Z C55 C(C[5]C[5]2C)(CCHH)(H)2 +B1Z C56 C(CC[5]HH)(CNO)(H)2 +B1Z C57 C(CCHH)(NCH)(O) +B1Z O58 O(CCN) +B1Z N59 N(CCHH)(CCO)(H) +B1Z C5A C(C[5]C[5]O[5]H)(H)2 +B1Z C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +B1Z C5E C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +B1Z O5P O(PO3) +B1Z C5R C(C[5]C[5]O[5]H)(OH)(H)2 +B1Z C60 C(C[5]C[5]2H)(CNO)(H)2 +B1Z C61 C(CC[5]HH)(NHH)(O) +B1Z O62 O(CCN) +B1Z N63 N(CCO)(H)2 +B1Z C6A C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +B1Z O6A O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B1Z C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +B1Z O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +B1Z N7A N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +B1Z O7A O(C[5]C[5]2H)(H) +B1Z C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +B1Z O7R O(C[5]C[5]2H)(H) +B1Z C8A C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +B1Z O8A O(C[5]C[5]2H)(H) +B1Z C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +B1Z O8R O(CC[5]HH)(H) +B1Z N9A N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +B1Z C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +B1Z H3 H(C[5]C[5]2C) +B1Z H8 H(C[5]C[5]2C) +B1Z HN0A H(NC[6a]H) +B1Z HN0B H(NC[6a]H) +B1Z H0B H(CC[6a]HH) +B1Z H0BA H(CC[6a]HH) +B1Z H0BB H(CC[6a]HH) +B1Z H10 H(CC[5]2) +B1Z H13 H(C[5]C[5]2C) +B1Z H18 H(C[5]C[5]2C) +B1Z H101 H(C[5]C[5]2N[5]) +B1Z H1A H(C[5]N[5a]C[5]O[5]) +B1Z H1B H(CC[6a]HH) +B1Z H1BA H(CC[6a]HH) +B1Z H1BB H(CC[6a]HH) +B1Z H1P H(CCHN) +B1Z H1PA H(CCHN) +B1Z H1R H(C[5]N[5a]C[5]O[5]) +B1Z H20 H(CC[5]HH) +B1Z H20A H(CC[5]HH) +B1Z H20B H(CC[5]HH) +B1Z H25 H(CC[5]HH) +B1Z H25A H(CC[5]HH) +B1Z H25B H(CC[5]HH) +B1Z H26 H(CC[5]CH) +B1Z H26A H(CC[5]CH) +B1Z HN29 H(NCH) +B1Z HN2A H(NCH) +B1Z H2A H(C[5]C[5]2O) +B1Z H2B H(C[5a]N[5a]2) +B1Z H2C H(C[6a]N[6a]2) +B1Z H2P H(CCCO) +B1Z H2R H(C[5]C[5]2O) +B1Z H30 H(CC[5]CH) +B1Z H30A H(CC[5]CH) +B1Z H31 H(CCCH) +B1Z H31A H(CCCH) +B1Z HN34 H(NCH) +B1Z HN3A H(NCH) +B1Z H35 H(CCHH) +B1Z H35A H(CCHH) +B1Z H35B H(CCHH) +B1Z H36 H(CC[5]HH) +B1Z H36A H(CC[5]HH) +B1Z H36B H(CC[5]HH) +B1Z H37 H(CC[5]CH) +B1Z H37A H(CC[5]CH) +B1Z H3A H(C[5]C[5]2O) +B1Z H3P H(CCHH) +B1Z H3PA H(CCHH) +B1Z H3PB H(CCHH) +B1Z H3R H(C[5]C[5]2O) +B1Z HN40 H(NCH) +B1Z HN4A H(NCH) +B1Z H41 H(CC[5]CH) +B1Z H41A H(CC[5]CH) +B1Z H42 H(CCCH) +B1Z H42A H(CCCH) +B1Z HN45 H(NCH) +B1Z HN4B H(NCH) +B1Z H46 H(CC[5]HH) +B1Z H46A H(CC[5]HH) +B1Z H46B H(CC[5]HH) +B1Z H47 H(CC[5]HH) +B1Z H47A H(CC[5]HH) +B1Z H47B H(CC[5]HH) +B1Z H48 H(CC[5]CH) +B1Z H48A H(CC[5]CH) +B1Z H49 H(CCCH) +B1Z H49A H(CCCH) +B1Z H4A H(C[5]C[5]O[5]C) +B1Z H4B H(C[6a]C[5a,6a]C[6a]) +B1Z H4R H(C[5]C[5]O[5]C) +B1Z HN52 H(NCH) +B1Z HN5A H(NCH) +B1Z H53 H(CCHH) +B1Z H53A H(CCHH) +B1Z H53B H(CCHH) +B1Z H54 H(CC[5]HH) +B1Z H54A H(CC[5]HH) +B1Z H54B H(CC[5]HH) +B1Z H55 H(CC[5]CH) +B1Z H55A H(CC[5]CH) +B1Z H56 H(CCCH) +B1Z H56A H(CCCH) +B1Z HN59 H(NCC) +B1Z H5AA H(CC[5]H) +B1Z H5AB H(CC[5]H) +B1Z H5R H(CC[5]HO) +B1Z H5RA H(CC[5]HO) +B1Z H60 H(CC[5]CH) +B1Z H60A H(CC[5]CH) +B1Z HN63 H(NCH) +B1Z HN6A H(NCH) +B1Z HO7A H(OC[5]) +B1Z H7B H(C[6a]C[5a,6a]C[6a]) +B1Z HO7R H(OC[5]) +B1Z H8A H(C[5a]N[5a]2) +B1Z HO8A H(OC[5]) +B1Z HO8R H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B1Z P O2P SING 1.548 0.020 1.548 0.020 -B1Z P O3P SING 1.570 0.017 1.570 0.017 -B1Z P O4P SING 1.519 0.020 1.519 0.020 -B1Z P O5P DOUB 1.483 0.010 1.483 0.010 -B1Z CO N21 SING 2.087 0.020 2.087 0.020 -B1Z CO N22 SING 2.087 0.020 2.087 0.020 -B1Z CO N24 SING 2.087 0.020 2.087 0.020 -B1Z CO N3B SING 2.087 0.020 2.087 0.020 -B1Z C1 C2 SING 1.562 0.020 1.562 0.020 -B1Z C1 C19 SINGLE 1.524 0.020 1.524 0.020 -B1Z C1 C20 SING 1.523 0.019 1.523 0.019 -B1Z C1 N21 SING 1.499 0.020 1.499 0.020 -B1Z C2 C3 SINGLE 1.524 0.020 1.524 0.020 -B1Z C2 C25 SING 1.530 0.016 1.530 0.016 -B1Z C2 C26 SING 1.525 0.020 1.525 0.020 -B1Z C3 C4 SING 1.514 0.011 1.514 0.011 -B1Z C3 C30 SING 1.547 0.010 1.547 0.010 -B1Z C3 H3 SING 1.089 0.010 0.987 0.010 -B1Z C4 C5 DOUB 1.396 0.020 1.396 0.020 -B1Z C4 N21 SING 1.358 0.020 1.358 0.020 -B1Z C5 C6 SING 1.396 0.020 1.396 0.020 -B1Z C5 C35 SING 1.506 0.011 1.506 0.011 -B1Z C6 C7 SING 1.520 0.011 1.520 0.011 -B1Z C6 N22 DOUB 1.369 0.020 1.369 0.020 -B1Z C7 C8 SINGLE 1.524 0.020 1.524 0.020 -B1Z C7 C36 SING 1.539 0.010 1.539 0.010 -B1Z C7 C37 SING 1.525 0.020 1.525 0.020 -B1Z C8 C9 SING 1.514 0.011 1.514 0.011 -B1Z C8 C41 SING 1.547 0.010 1.547 0.010 -B1Z C8 H8 SING 1.089 0.010 0.987 0.010 -B1Z C9 C10 DOUB 1.377 0.016 1.377 0.016 -B1Z C9 N22 SING 1.369 0.020 1.369 0.020 -B1Z N0A C6A SING 1.331 0.020 1.331 0.020 -B1Z N0A HN0A SING 1.016 0.010 0.875 0.020 -B1Z N0A HN0B SING 1.016 0.010 0.875 0.020 -B1Z C0B C5B SING 1.507 0.016 1.507 0.016 -B1Z C0B H0B SING 1.089 0.010 0.966 0.020 -B1Z C0B H0BA SING 1.089 0.010 0.966 0.020 -B1Z C0B H0BB SING 1.089 0.010 0.966 0.020 -B1Z C10 C11 SING 1.377 0.016 1.377 0.016 -B1Z C10 H10 SING 1.082 0.013 0.948 0.020 -B1Z C11 C12 SING 1.520 0.011 1.520 0.011 -B1Z C11 N23 DOUB 1.369 0.020 1.369 0.020 -B1Z C12 C13 SINGLE 1.524 0.020 1.524 0.020 -B1Z C12 C46 SING 1.535 0.011 1.535 0.011 -B1Z C12 C47 SING 1.535 0.011 1.535 0.011 -B1Z C13 C14 SING 1.514 0.011 1.514 0.011 -B1Z C13 C48 SING 1.547 0.010 1.547 0.010 -B1Z C13 H13 SING 1.089 0.010 0.987 0.010 -B1Z C14 C15 DOUB 1.396 0.020 1.396 0.020 -B1Z C14 N23 SING 1.369 0.020 1.369 0.020 -B1Z C15 C16 SING 1.396 0.020 1.396 0.020 -B1Z C15 C53 SING 1.506 0.011 1.506 0.011 -B1Z C16 C17 SING 1.520 0.011 1.520 0.011 -B1Z C16 N24 DOUB 1.358 0.020 1.358 0.020 -B1Z C17 C18 SINGLE 1.524 0.020 1.524 0.020 -B1Z C17 C54 SING 1.539 0.010 1.539 0.010 -B1Z C17 C55 SING 1.546 0.010 1.546 0.010 -B1Z C18 C19 SINGLE 1.524 0.020 1.524 0.020 -B1Z C18 C60 SING 1.519 0.017 1.519 0.017 -B1Z C18 H18 SING 1.089 0.010 0.986 0.020 -B1Z C19 N24 SING 1.471 0.020 1.471 0.020 -B1Z C1A C2A SING 1.531 0.010 1.531 0.010 -B1Z C1A O6A SING 1.413 0.010 1.413 0.010 -B1Z C1A N9A SING 1.460 0.011 1.460 0.011 -B1Z C1A H1A SING 1.089 0.010 0.986 0.020 -B1Z N1A C2C DOUB 1.337 0.010 1.337 0.010 -B1Z N1A C6A SING 1.357 0.020 1.357 0.020 -B1Z C1B C6B SING 1.507 0.016 1.507 0.016 -B1Z C1B H1B SING 1.089 0.010 0.966 0.020 -B1Z C1B H1BA SING 1.089 0.010 0.966 0.020 -B1Z C1B H1BB SING 1.089 0.010 0.966 0.020 -B1Z N1B C1R SING 1.458 0.014 1.458 0.014 -B1Z N1B C2B SING 1.320 0.010 1.320 0.010 -B1Z N1B C8B SING 1.369 0.020 1.369 0.020 -B1Z C1P C2P SING 1.510 0.020 1.510 0.020 -B1Z C1P N59 SING 1.453 0.010 1.453 0.010 -B1Z C1P H1P SING 1.089 0.010 0.976 0.014 -B1Z C1P H1PA SING 1.089 0.010 0.976 0.014 -B1Z C1R C2R SING 1.531 0.010 1.531 0.010 -B1Z C1R O6R SING 1.413 0.010 1.413 0.010 -B1Z C1R H1R SING 1.089 0.010 0.986 0.020 -B1Z C20 H20 SING 1.089 0.010 0.962 0.019 -B1Z C20 H20A SING 1.089 0.010 0.962 0.019 -B1Z C20 H20B SING 1.089 0.010 0.962 0.019 -B1Z N23 CO SING 2.087 0.020 2.087 0.020 -B1Z C25 H25 SING 1.089 0.010 0.974 0.020 -B1Z C25 H25A SING 1.089 0.010 0.974 0.020 -B1Z C25 H25B SING 1.089 0.010 0.974 0.020 -B1Z C26 C27 SING 1.518 0.010 1.518 0.010 -B1Z C26 H26 SING 1.089 0.010 0.964 0.010 -B1Z C26 H26A SING 1.089 0.010 0.964 0.010 -B1Z C27 O28 DOUB 1.237 0.015 1.237 0.015 -B1Z C27 N29 SING 1.324 0.014 1.324 0.014 -B1Z N29 HN29 SING 1.016 0.010 0.881 0.020 -B1Z N29 HN2A SING 1.016 0.010 0.881 0.020 -B1Z C2A C3A SING 1.530 0.010 1.530 0.010 -B1Z C2A O7A SING 1.409 0.010 1.409 0.010 -B1Z C2A H2A SING 1.089 0.010 0.981 0.020 -B1Z C2B N3B DOUB 1.318 0.010 1.318 0.010 -B1Z C2B H2B SING 1.082 0.013 0.935 0.010 -B1Z C2C N3A SING 1.330 0.010 1.330 0.010 -B1Z C2C H2C SING 1.082 0.013 0.946 0.020 -B1Z C2P C3P SING 1.512 0.010 1.512 0.010 -B1Z C2P O3P SING 1.465 0.020 1.465 0.020 -B1Z C2P H2P SING 1.089 0.010 0.991 0.015 -B1Z O2P C3R SING 1.475 0.020 1.475 0.020 -B1Z C2R C3R SING 1.528 0.010 1.528 0.010 -B1Z C2R O7R SING 1.409 0.010 1.409 0.010 -B1Z C2R H2R SING 1.089 0.010 0.981 0.020 -B1Z C30 C31 SING 1.535 0.010 1.535 0.010 -B1Z C30 H30 SING 1.089 0.010 0.980 0.014 -B1Z C30 H30A SING 1.089 0.010 0.980 0.014 -B1Z C31 C32 SING 1.512 0.018 1.512 0.018 -B1Z C31 H31 SING 1.089 0.010 0.974 0.018 -B1Z C31 H31A SING 1.089 0.010 0.974 0.018 -B1Z C32 O33 DOUB 1.237 0.015 1.237 0.015 -B1Z C32 N34 SING 1.324 0.014 1.324 0.014 -B1Z N34 HN34 SING 1.016 0.010 0.881 0.020 -B1Z N34 HN3A SING 1.016 0.010 0.881 0.020 -B1Z C35 H35 SING 1.089 0.010 0.966 0.020 -B1Z C35 H35A SING 1.089 0.010 0.966 0.020 -B1Z C35 H35B SING 1.089 0.010 0.966 0.020 -B1Z C36 H36 SING 1.089 0.010 0.974 0.020 -B1Z C36 H36A SING 1.089 0.010 0.974 0.020 -B1Z C36 H36B SING 1.089 0.010 0.974 0.020 -B1Z C37 C38 SING 1.518 0.010 1.518 0.010 -B1Z C37 H37 SING 1.089 0.010 0.964 0.010 -B1Z C37 H37A SING 1.089 0.010 0.964 0.010 -B1Z C38 O39 DOUB 1.237 0.015 1.237 0.015 -B1Z C38 N40 SING 1.324 0.014 1.324 0.014 -B1Z C3A C4A SING 1.527 0.010 1.527 0.010 -B1Z C3A O8A SING 1.418 0.010 1.418 0.010 -B1Z C3A H3A SING 1.089 0.010 0.986 0.020 -B1Z N3A C4D DOUB 1.347 0.013 1.347 0.013 -B1Z N3B C9B SING 1.377 0.020 1.377 0.020 -B1Z C3P H3P SING 1.089 0.010 0.972 0.020 -B1Z C3P H3PA SING 1.089 0.010 0.972 0.020 -B1Z C3P H3PB SING 1.089 0.010 0.972 0.020 -B1Z C3R C4R SING 1.526 0.012 1.526 0.012 -B1Z C3R H3R SING 1.089 0.010 0.986 0.020 -B1Z N40 HN40 SING 1.016 0.010 0.881 0.020 -B1Z N40 HN4A SING 1.016 0.010 0.881 0.020 -B1Z C41 C42 SING 1.535 0.010 1.535 0.010 -B1Z C41 H41 SING 1.089 0.010 0.980 0.014 -B1Z C41 H41A SING 1.089 0.010 0.980 0.014 -B1Z C42 C43 SING 1.512 0.018 1.512 0.018 -B1Z C42 H42 SING 1.089 0.010 0.974 0.018 -B1Z C42 H42A SING 1.089 0.010 0.974 0.018 -B1Z C43 O44 DOUB 1.237 0.015 1.237 0.015 -B1Z C43 N45 SING 1.324 0.014 1.324 0.014 -B1Z N45 HN45 SING 1.016 0.010 0.881 0.020 -B1Z N45 HN4B SING 1.016 0.010 0.881 0.020 -B1Z C46 H46 SING 1.089 0.010 0.974 0.020 -B1Z C46 H46A SING 1.089 0.010 0.974 0.020 -B1Z C46 H46B SING 1.089 0.010 0.974 0.020 -B1Z C47 H47 SING 1.089 0.010 0.974 0.020 -B1Z C47 H47A SING 1.089 0.010 0.974 0.020 -B1Z C47 H47B SING 1.089 0.010 0.974 0.020 -B1Z C48 C49 SING 1.535 0.010 1.535 0.010 -B1Z C48 H48 SING 1.089 0.010 0.980 0.014 -B1Z C48 H48A SING 1.089 0.010 0.980 0.014 -B1Z C49 C50 SING 1.512 0.018 1.512 0.018 -B1Z C49 H49 SING 1.089 0.010 0.974 0.018 -B1Z C49 H49A SING 1.089 0.010 0.974 0.018 -B1Z C4A C5A SING 1.525 0.020 1.525 0.020 -B1Z C4A O6A SING 1.431 0.011 1.431 0.011 -B1Z C4A H4A SING 1.089 0.010 0.990 0.010 -B1Z C4B C5B DOUB 1.385 0.010 1.385 0.010 -B1Z C4B C9B SING 1.395 0.010 1.395 0.010 -B1Z C4B H4B SING 1.082 0.013 0.941 0.017 -B1Z C4D C5E SING 1.383 0.011 1.383 0.011 -B1Z C4D N9A SING 1.372 0.010 1.372 0.010 -B1Z O4P H102 SING 0.970 0.012 0.854 0.020 -B1Z C4R C5R SING 1.511 0.011 1.511 0.011 -B1Z C4R O6R SING 1.445 0.012 1.445 0.012 -B1Z C4R H4R SING 1.089 0.010 0.985 0.020 -B1Z C50 O51 DOUB 1.237 0.015 1.237 0.015 -B1Z C50 N52 SING 1.324 0.014 1.324 0.014 -B1Z N52 HN52 SING 1.016 0.010 0.881 0.020 -B1Z N52 HN5A SING 1.016 0.010 0.881 0.020 -B1Z C53 H53 SING 1.089 0.010 0.966 0.020 -B1Z C53 H53A SING 1.089 0.010 0.966 0.020 -B1Z C53 H53B SING 1.089 0.010 0.966 0.020 -B1Z C54 H54 SING 1.089 0.010 0.974 0.020 -B1Z C54 H54A SING 1.089 0.010 0.974 0.020 -B1Z C54 H54B SING 1.089 0.010 0.974 0.020 -B1Z C55 C56 SING 1.526 0.016 1.526 0.016 -B1Z C55 H55 SING 1.089 0.010 0.978 0.017 -B1Z C55 H55A SING 1.089 0.010 0.978 0.017 -B1Z C56 C57 SING 1.508 0.012 1.508 0.012 -B1Z C56 H56 SING 1.089 0.010 0.974 0.018 -B1Z C56 H56A SING 1.089 0.010 0.974 0.018 -B1Z C57 O58 DOUB 1.227 0.017 1.227 0.017 -B1Z C57 N59 SING 1.331 0.010 1.331 0.010 -B1Z N59 HN59 SING 1.016 0.010 0.870 0.020 -B1Z C5A CO SING 2.052 0.020 2.052 0.020 -B1Z C5A H5AA SING 1.089 0.010 0.978 0.019 -B1Z C5A H5AB SING 1.089 0.010 0.978 0.019 -B1Z C5B C6B SING 1.402 0.018 1.402 0.018 -B1Z C5E C6A DOUB 1.408 0.010 1.408 0.010 -B1Z C5E N7A SING 1.387 0.010 1.387 0.010 -B1Z C5R O8R SING 1.421 0.012 1.421 0.012 -B1Z C5R H5R SING 1.089 0.010 0.979 0.020 -B1Z C5R H5RA SING 1.089 0.010 0.979 0.020 -B1Z C60 C61 SING 1.519 0.010 1.519 0.010 -B1Z C60 H60 SING 1.089 0.010 0.970 0.010 -B1Z C60 H60A SING 1.089 0.010 0.970 0.010 -B1Z C61 O62 DOUB 1.237 0.015 1.237 0.015 -B1Z C61 N63 SING 1.324 0.014 1.324 0.014 -B1Z N63 HN63 SING 1.016 0.010 0.881 0.020 -B1Z N63 HN6A SING 1.016 0.010 0.881 0.020 -B1Z C6B C7B DOUB 1.389 0.018 1.389 0.018 -B1Z N7A C8A DOUB 1.311 0.010 1.311 0.010 -B1Z O7A HO7A SING 0.970 0.012 0.847 0.020 -B1Z C7B C8B SING 1.387 0.010 1.387 0.010 -B1Z C7B H7B SING 1.082 0.013 0.941 0.017 -B1Z O7R HO7R SING 0.970 0.012 0.847 0.020 -B1Z C8A N9A SING 1.373 0.010 1.373 0.010 -B1Z C8A H8A SING 1.082 0.013 0.943 0.020 -B1Z O8A HO8A SING 0.970 0.012 0.847 0.020 -B1Z C8B C9B DOUB 1.396 0.010 1.396 0.010 -B1Z O8R HO8R SING 0.970 0.012 0.850 0.020 -B1Z C19 H101 SING 1.089 0.010 0.985 0.017 +B1Z CO N21 SING n 1.89 0.02 1.89 0.02 +B1Z CO N22 SING n 1.89 0.02 1.89 0.02 +B1Z CO N24 SING n 1.89 0.02 1.89 0.02 +B1Z CO N3B SING n 2.07 0.06 2.07 0.06 +B1Z N23 CO SING n 1.89 0.02 1.89 0.02 +B1Z C5A CO SING n 1.88 0.02 1.88 0.02 +B1Z P O2P SINGLE n 1.607 0.0100 1.607 0.0100 +B1Z P O3P SINGLE n 1.584 0.0100 1.584 0.0100 +B1Z P O4P SINGLE n 1.491 0.0100 1.491 0.0100 +B1Z P O5P DOUBLE n 1.491 0.0100 1.491 0.0100 +B1Z C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +B1Z C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +B1Z C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +B1Z C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +B1Z C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +B1Z C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +B1Z C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +B1Z C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +B1Z C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +B1Z C4 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +B1Z C4 N21 SINGLE n 1.294 0.0168 1.294 0.0168 +B1Z C5 C6 SINGLE n 1.347 0.0200 1.347 0.0200 +B1Z C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +B1Z C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +B1Z C6 N22 DOUBLE n 1.357 0.0200 1.357 0.0200 +B1Z C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +B1Z C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +B1Z C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +B1Z C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +B1Z C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +B1Z C9 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +B1Z C9 N22 SINGLE n 1.355 0.0191 1.355 0.0191 +B1Z N0A C6A SINGLE n 1.332 0.0107 1.332 0.0107 +B1Z C0B C5B SINGLE n 1.510 0.0115 1.510 0.0115 +B1Z C10 C11 SINGLE n 1.369 0.0200 1.369 0.0200 +B1Z C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +B1Z C11 N23 DOUBLE n 1.357 0.0200 1.357 0.0200 +B1Z C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +B1Z C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +B1Z C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +B1Z C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +B1Z C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +B1Z C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +B1Z C14 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +B1Z C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +B1Z C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +B1Z C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +B1Z C16 N24 DOUBLE n 1.294 0.0168 1.294 0.0168 +B1Z C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +B1Z C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +B1Z C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +B1Z C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +B1Z C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +B1Z C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +B1Z C1A C2A SINGLE n 1.530 0.0107 1.530 0.0107 +B1Z C1A O6A SINGLE n 1.423 0.0100 1.423 0.0100 +B1Z C1A N9A SINGLE n 1.462 0.0102 1.462 0.0102 +B1Z N1A C2C DOUBLE y 1.338 0.0100 1.338 0.0100 +B1Z N1A C6A SINGLE y 1.355 0.0106 1.355 0.0106 +B1Z C1B C6B SINGLE n 1.505 0.0114 1.505 0.0114 +B1Z N1B C1R SINGLE n 1.452 0.0111 1.452 0.0111 +B1Z N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +B1Z N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +B1Z C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +B1Z C1P N59 SINGLE n 1.455 0.0100 1.455 0.0100 +B1Z C1R C2R SINGLE n 1.519 0.0100 1.519 0.0100 +B1Z C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +B1Z C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +B1Z C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +B1Z C2A C3A SINGLE n 1.532 0.0100 1.532 0.0100 +B1Z C2A O7A SINGLE n 1.412 0.0100 1.412 0.0100 +B1Z C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +B1Z C2C N3A SINGLE y 1.329 0.0100 1.329 0.0100 +B1Z C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +B1Z C2P O3P SINGLE n 1.452 0.0100 1.452 0.0100 +B1Z O2P C3R SINGLE n 1.421 0.0119 1.421 0.0119 +B1Z C2R C3R SINGLE n 1.531 0.0118 1.531 0.0118 +B1Z C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +B1Z C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +B1Z C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +B1Z C32 O33 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C32 N34 SINGLE n 1.325 0.0100 1.325 0.0100 +B1Z C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +B1Z C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +B1Z C3A C4A SINGLE n 1.528 0.0176 1.528 0.0176 +B1Z C3A O8A SINGLE n 1.422 0.0100 1.422 0.0100 +B1Z N3A C4D DOUBLE y 1.344 0.0100 1.344 0.0100 +B1Z N3B C9B SINGLE y 1.395 0.0100 1.395 0.0100 +B1Z C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +B1Z C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +B1Z C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +B1Z C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +B1Z C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +B1Z C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +B1Z C4A C5A SINGLE n 1.522 0.0168 1.522 0.0168 +B1Z C4A O6A SINGLE n 1.432 0.0160 1.432 0.0160 +B1Z C4B C5B SINGLE y 1.380 0.0100 1.380 0.0100 +B1Z C4B C9B DOUBLE y 1.395 0.0100 1.395 0.0100 +B1Z C4D C5E SINGLE y 1.382 0.0100 1.382 0.0100 +B1Z C4D N9A SINGLE y 1.374 0.0101 1.374 0.0101 +B1Z C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +B1Z C4R O6R SINGLE n 1.444 0.0100 1.444 0.0100 +B1Z C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +B1Z C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +B1Z C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +B1Z C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +B1Z C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +B1Z C5B C6B DOUBLE y 1.415 0.0124 1.415 0.0124 +B1Z C5E C6A DOUBLE y 1.407 0.0100 1.407 0.0100 +B1Z C5E N7A SINGLE y 1.388 0.0100 1.388 0.0100 +B1Z C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +B1Z C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +B1Z C61 O62 DOUBLE n 1.236 0.0100 1.236 0.0100 +B1Z C61 N63 SINGLE n 1.329 0.0100 1.329 0.0100 +B1Z C6B C7B SINGLE y 1.387 0.0100 1.387 0.0100 +B1Z N7A C8A DOUBLE y 1.311 0.0100 1.311 0.0100 +B1Z C7B C8B DOUBLE y 1.391 0.0100 1.391 0.0100 +B1Z C8A N9A SINGLE y 1.371 0.0100 1.371 0.0100 +B1Z C8B C9B SINGLE y 1.403 0.0100 1.403 0.0100 +B1Z C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +B1Z C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +B1Z N0A HN0A SINGLE n 1.013 0.0120 0.880 0.0200 +B1Z N0A HN0B SINGLE n 1.013 0.0120 0.880 0.0200 +B1Z C0B H0B SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C0B H0BA SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C0B H0BB SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +B1Z C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +B1Z C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +B1Z C19 H101 SINGLE n 1.092 0.0100 0.988 0.0162 +B1Z C1A H1A SINGLE n 1.092 0.0100 1.016 0.0200 +B1Z C1B H1B SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C1B H1BA SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C1B H1BB SINGLE n 1.092 0.0100 0.972 0.0144 +B1Z C1P H1P SINGLE n 1.092 0.0100 0.986 0.0113 +B1Z C1P H1PA SINGLE n 1.092 0.0100 0.986 0.0113 +B1Z C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +B1Z C20 H20 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C20 H20A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C20 H20B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C25 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +B1Z C25 H25A SINGLE n 1.092 0.0100 0.974 0.0132 +B1Z C25 H25B SINGLE n 1.092 0.0100 0.974 0.0132 +B1Z C26 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +B1Z C26 H26A SINGLE n 1.092 0.0100 0.990 0.0100 +B1Z N29 HN29 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N29 HN2A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C2A H2A SINGLE n 1.092 0.0100 0.987 0.0200 +B1Z C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +B1Z C2C H2C SINGLE n 1.085 0.0150 0.946 0.0200 +B1Z C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +B1Z C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +B1Z C30 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C30 H30A SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C31 H31 SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C31 H31A SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z N34 HN34 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N34 HN3A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C35 H35 SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C35 H35A SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C35 H35B SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C36 H36 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C36 H36A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C36 H36B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C37 H37 SINGLE n 1.092 0.0100 0.970 0.0132 +B1Z C37 H37A SINGLE n 1.092 0.0100 0.970 0.0132 +B1Z C3A H3A SINGLE n 1.092 0.0100 0.991 0.0200 +B1Z C3P H3P SINGLE n 1.092 0.0100 0.972 0.0156 +B1Z C3P H3PA SINGLE n 1.092 0.0100 0.972 0.0156 +B1Z C3P H3PB SINGLE n 1.092 0.0100 0.972 0.0156 +B1Z C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +B1Z N40 HN40 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N40 HN4A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C41 H41 SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C41 H41A SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C42 H42 SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C42 H42A SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z N45 HN45 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N45 HN4B SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C46 H46 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C46 H46A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C46 H46B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C47 H47 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C47 H47A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C47 H47B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C48 H48 SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C48 H48A SINGLE n 1.092 0.0100 0.985 0.0191 +B1Z C49 H49 SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C49 H49A SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C4A H4A SINGLE n 1.092 0.0100 0.991 0.0200 +B1Z C4B H4B SINGLE n 1.085 0.0150 0.944 0.0158 +B1Z C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +B1Z N52 HN52 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N52 HN5A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z C53 H53 SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C53 H53A SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C53 H53B SINGLE n 1.092 0.0100 0.970 0.0100 +B1Z C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C54 H54A SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C54 H54B SINGLE n 1.092 0.0100 0.976 0.0200 +B1Z C55 H55 SINGLE n 1.092 0.0100 0.978 0.0105 +B1Z C55 H55A SINGLE n 1.092 0.0100 0.978 0.0105 +B1Z C56 H56 SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z C56 H56A SINGLE n 1.092 0.0100 0.968 0.0146 +B1Z N59 HN59 SINGLE n 1.013 0.0120 0.874 0.0200 +B1Z C5A H5AA SINGLE n 1.092 0.0100 0.945 0.0129 +B1Z C5A H5AB SINGLE n 1.092 0.0100 0.945 0.0129 +B1Z C5R H5R SINGLE n 1.092 0.0100 0.979 0.0200 +B1Z C5R H5RA SINGLE n 1.092 0.0100 0.979 0.0200 +B1Z C60 H60 SINGLE n 1.092 0.0100 0.975 0.0153 +B1Z C60 H60A SINGLE n 1.092 0.0100 0.975 0.0153 +B1Z N63 HN63 SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z N63 HN6A SINGLE n 1.013 0.0120 0.887 0.0200 +B1Z O7A HO7A SINGLE n 0.972 0.0180 0.839 0.0200 +B1Z C7B H7B SINGLE n 1.085 0.0150 0.954 0.0153 +B1Z O7R HO7R SINGLE n 0.972 0.0180 0.839 0.0200 +B1Z C8A H8A SINGLE n 1.085 0.0150 0.942 0.0168 +B1Z O8A HO8A SINGLE n 0.972 0.0180 0.839 0.0200 +B1Z O8R HO8R SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -471,447 +685,421 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B1Z O2P P O3P 104.691 1.92 -B1Z O2P P O4P 107.644 0.59 -B1Z O2P P O5P 110.780 1.70 -B1Z O3P P O4P 107.849 3.00 -B1Z O3P P O5P 111.691 3.00 -B1Z O4P P O5P 113.349 1.39 -B1Z N21 CO N22 90.000 3.00 -B1Z N21 CO N22 180.000 3.00 -B1Z N21 CO N24 90.000 3.00 -B1Z N21 CO N24 180.000 3.00 -B1Z N21 CO N3B 90.000 3.00 -B1Z N21 CO N3B 180.000 3.00 -B1Z N21 CO N23 90.000 3.00 -B1Z N21 CO N23 180.000 3.00 -B1Z N21 CO C5A 90.000 3.00 -B1Z N21 CO C5A 180.000 3.00 -B1Z N22 CO N24 90.000 3.00 -B1Z N22 CO N24 180.000 3.00 -B1Z N22 CO N3B 90.000 3.00 -B1Z N22 CO N3B 180.000 3.00 -B1Z N22 CO N23 90.000 3.00 -B1Z N22 CO N23 180.000 3.00 -B1Z N22 CO C5A 90.000 3.00 -B1Z N22 CO C5A 180.000 3.00 -B1Z N24 CO N3B 90.000 3.00 -B1Z N24 CO N3B 180.000 3.00 -B1Z N24 CO N23 90.000 3.00 -B1Z N24 CO N23 180.000 3.00 -B1Z N24 CO C5A 90.000 3.00 -B1Z N24 CO C5A 180.000 3.00 -B1Z N3B CO N23 90.000 3.00 -B1Z N3B CO N23 180.000 3.00 -B1Z N3B CO C5A 90.000 3.00 -B1Z N3B CO C5A 180.000 3.00 -B1Z N23 CO C5A 90.000 3.00 -B1Z N23 CO C5A 180.000 3.00 -B1Z C2 C1 C19 119.114 0.59 -B1Z C2 C1 C20 113.419 0.14 -B1Z C2 C1 N21 104.683 3.00 -B1Z C19 C1 C20 109.432 0.47 -B1Z C19 C1 N21 104.683 3.00 -B1Z C20 C1 N21 110.725 2.74 -B1Z C1 C2 C3 101.480 0.49 -B1Z C1 C2 C25 113.427 3.00 -B1Z C1 C2 C26 113.588 2.91 -B1Z C3 C2 C25 114.171 0.94 -B1Z C3 C2 C26 113.588 2.91 -B1Z C25 C2 C26 110.548 2.31 -B1Z C2 C3 C4 106.245 3.00 -B1Z C2 C3 C30 118.724 0.17 -B1Z C2 C3 H3 108.352 1.09 -B1Z C4 C3 C30 109.959 2.22 -B1Z C4 C3 H3 109.471 0.72 -B1Z C30 C3 H3 109.664 1.26 -B1Z C3 C4 C5 124.299 2.41 -B1Z C3 C4 N21 115.185 0.72 -B1Z C5 C4 N21 120.516 3.00 -B1Z C4 C5 C6 119.502 2.47 -B1Z C4 C5 C35 119.032 2.43 -B1Z C6 C5 C35 121.466 2.38 -B1Z C5 C6 C7 124.831 1.50 -B1Z C5 C6 N22 121.453 1.72 -B1Z C7 C6 N22 113.715 1.77 -B1Z C6 C7 C8 100.574 0.32 -B1Z C6 C7 C36 111.591 3.00 -B1Z C6 C7 C37 111.867 3.00 -B1Z C8 C7 C36 112.095 3.00 -B1Z C8 C7 C37 113.588 2.91 -B1Z C36 C7 C37 110.548 2.31 -B1Z C7 C8 C9 100.895 0.72 -B1Z C7 C8 C41 114.775 2.21 -B1Z C7 C8 H8 110.386 0.51 -B1Z C9 C8 C41 109.527 1.88 -B1Z C9 C8 H8 110.427 0.54 -B1Z C41 C8 H8 109.664 1.26 -B1Z C8 C9 C10 126.858 3.00 -B1Z C8 C9 N22 113.430 1.77 -B1Z C10 C9 N22 119.712 1.23 -B1Z C6A N0A HN0A 119.946 2.53 -B1Z C6A N0A HN0B 119.946 2.53 -B1Z HN0A N0A HN0B 120.108 3.00 -B1Z C5B C0B H0B 109.537 0.56 -B1Z C5B C0B H0BA 109.537 0.56 -B1Z C5B C0B H0BB 109.537 0.56 -B1Z H0B C0B H0BA 109.112 2.51 -B1Z H0B C0B H0BB 109.112 2.51 -B1Z H0BA C0B H0BB 109.112 2.51 -B1Z C9 C10 C11 124.051 0.40 -B1Z C9 C10 H10 117.953 0.19 -B1Z C11 C10 H10 117.996 0.21 -B1Z C10 C11 C12 124.038 1.14 -B1Z C10 C11 N23 119.712 1.23 -B1Z C12 C11 N23 116.250 1.77 -B1Z C11 C12 C13 100.726 0.36 -B1Z C11 C12 C46 110.820 3.00 -B1Z C11 C12 C47 110.820 3.00 -B1Z C13 C12 C46 112.358 3.00 -B1Z C13 C12 C47 112.358 3.00 -B1Z C46 C12 C47 109.178 0.88 -B1Z C12 C13 C14 101.300 0.72 -B1Z C12 C13 C48 115.408 2.91 -B1Z C12 C13 H13 110.437 0.71 -B1Z C14 C13 C48 108.260 1.43 -B1Z C14 C13 H13 110.494 0.76 -B1Z C48 C13 H13 109.664 1.26 -B1Z C13 C14 C15 123.519 1.28 -B1Z C13 C14 N23 115.212 1.77 -B1Z C15 C14 N23 121.269 1.72 -B1Z C14 C15 C16 120.426 0.62 -B1Z C14 C15 C53 119.115 0.85 -B1Z C16 C15 C53 120.459 0.30 -B1Z C15 C16 C17 124.289 0.11 -B1Z C15 C16 N24 120.331 3.00 -B1Z C17 C16 N24 115.380 0.72 -B1Z C16 C17 C18 100.810 0.31 -B1Z C16 C17 C54 107.577 0.56 -B1Z C16 C17 C55 115.576 0.99 -B1Z C18 C17 C54 112.043 0.56 -B1Z C18 C17 C55 110.837 0.89 -B1Z C54 C17 C55 109.746 1.09 -B1Z C17 C18 C19 102.764 0.45 -B1Z C17 C18 C60 113.588 2.91 -B1Z C17 C18 H18 107.877 0.36 -B1Z C19 C18 C60 113.588 2.91 -B1Z C19 C18 H18 107.860 0.40 -B1Z C60 C18 H18 108.594 1.70 -B1Z C1 C19 C18 121.273 0.70 -B1Z C1 C19 N24 104.683 3.00 -B1Z C1 C19 H101 108.656 0.35 -B1Z C18 C19 N24 104.683 3.00 -B1Z C18 C19 H101 108.662 0.36 -B1Z N24 C19 H101 110.311 1.43 -B1Z C2A C1A O6A 106.156 1.03 -B1Z C2A C1A N9A 114.024 1.31 -B1Z C2A C1A H1A 109.401 1.44 -B1Z O6A C1A N9A 108.338 1.12 -B1Z O6A C1A H1A 109.745 1.03 -B1Z N9A C1A H1A 109.197 1.34 -B1Z C2C N1A C6A 118.571 0.72 -B1Z C6B C1B H1B 109.537 0.56 -B1Z C6B C1B H1BA 109.537 0.56 -B1Z C6B C1B H1BB 109.537 0.56 -B1Z H1B C1B H1BA 109.112 2.51 -B1Z H1B C1B H1BB 109.112 2.51 -B1Z H1BA C1B H1BB 109.112 2.51 -B1Z C1R N1B C2B 134.584 1.68 -B1Z C1R N1B C8B 118.758 2.63 -B1Z C2B N1B C8B 106.659 1.93 -B1Z C2P C1P N59 111.811 2.92 -B1Z C2P C1P H1P 109.036 0.14 -B1Z C2P C1P H1PA 109.036 0.14 -B1Z N59 C1P H1P 109.193 0.34 -B1Z N59 C1P H1PA 109.193 0.34 -B1Z H1P C1P H1PA 108.043 0.74 -B1Z N1B C1R C2R 113.849 1.39 -B1Z N1B C1R O6R 108.408 1.03 -B1Z N1B C1R H1R 109.076 0.99 -B1Z C2R C1R O6R 106.156 1.03 -B1Z C2R C1R H1R 109.401 1.44 -B1Z O6R C1R H1R 109.745 1.03 -B1Z C1 C20 H20 109.460 3.00 -B1Z C1 C20 H20A 109.460 3.00 -B1Z C1 C20 H20B 109.460 3.00 -B1Z H20 C20 H20A 109.430 1.08 -B1Z H20 C20 H20B 109.430 1.08 -B1Z H20A C20 H20B 109.430 1.08 -B1Z CO N21 C1 119.286 3.00 -B1Z CO N21 C4 119.510 3.00 -B1Z C1 N21 C4 121.204 3.00 -B1Z CO N22 C6 119.510 3.00 -B1Z CO N22 C9 118.842 3.00 -B1Z C6 N22 C9 121.649 3.00 -B1Z C11 N23 C14 121.833 3.00 -B1Z C11 N23 CO 118.842 3.00 -B1Z C14 N23 CO 119.325 3.00 -B1Z CO N24 C16 119.325 3.00 -B1Z CO N24 C19 119.378 3.00 -B1Z C16 N24 C19 121.297 3.00 -B1Z C2 C25 H25 109.472 3.00 -B1Z C2 C25 H25A 109.472 3.00 -B1Z C2 C25 H25B 109.472 3.00 -B1Z H25 C25 H25A 109.335 1.49 -B1Z H25 C25 H25B 109.335 1.49 -B1Z H25A C25 H25B 109.335 1.49 -B1Z C2 C26 C27 112.870 2.69 -B1Z C2 C26 H26 108.431 3.00 -B1Z C2 C26 H26A 108.431 3.00 -B1Z C27 C26 H26 108.365 0.13 -B1Z C27 C26 H26A 108.365 0.13 -B1Z H26 C26 H26A 107.442 3.00 -B1Z C26 C27 O28 121.003 1.83 -B1Z C26 C27 N29 116.694 1.89 -B1Z O28 C27 N29 122.303 1.02 -B1Z C27 N29 HN29 119.962 2.39 -B1Z C27 N29 HN2A 119.962 2.39 -B1Z HN29 N29 HN2A 120.075 3.00 -B1Z C1A C2A C3A 101.441 0.80 -B1Z C1A C2A O7A 111.210 2.70 -B1Z C1A C2A H2A 110.694 1.69 -B1Z C3A C2A O7A 113.332 2.48 -B1Z C3A C2A H2A 110.226 1.38 -B1Z O7A C2A H2A 110.132 1.80 -B1Z N1B C2B N3B 107.438 3.00 -B1Z N1B C2B H2B 126.423 0.50 -B1Z N3B C2B H2B 126.138 2.26 -B1Z N1A C2C N3A 129.291 0.82 -B1Z N1A C2C H2C 115.425 1.14 -B1Z N3A C2C H2C 115.284 0.77 -B1Z C1P C2P C3P 112.355 1.98 -B1Z C1P C2P O3P 109.228 3.00 -B1Z C1P C2P H2P 108.670 1.72 -B1Z C3P C2P O3P 107.774 2.22 -B1Z C3P C2P H2P 109.382 1.06 -B1Z O3P C2P H2P 109.226 1.67 -B1Z P O2P C3R 121.545 1.87 -B1Z C1R C2R C3R 101.217 1.06 -B1Z C1R C2R O7R 111.210 2.70 -B1Z C1R C2R H2R 110.694 1.69 -B1Z C3R C2R O7R 112.075 2.88 -B1Z C3R C2R H2R 110.446 1.69 -B1Z O7R C2R H2R 110.132 1.80 -B1Z C3 C30 C31 114.118 1.67 -B1Z C3 C30 H30 108.777 0.45 -B1Z C3 C30 H30A 108.777 0.45 -B1Z C31 C30 H30 108.726 0.38 -B1Z C31 C30 H30A 108.726 0.38 -B1Z H30 C30 H30A 107.566 0.73 -B1Z C30 C31 C32 113.694 3.00 -B1Z C30 C31 H31 108.808 0.70 -B1Z C30 C31 H31A 108.808 0.70 -B1Z C32 C31 H31 109.055 0.74 -B1Z C32 C31 H31A 109.055 0.74 -B1Z H31 C31 H31A 107.799 1.12 -B1Z C31 C32 O33 121.134 1.16 -B1Z C31 C32 N34 116.370 1.80 -B1Z O33 C32 N34 122.496 1.02 -B1Z C32 N34 HN34 119.962 2.39 -B1Z C32 N34 HN3A 119.962 2.39 -B1Z HN34 N34 HN3A 120.075 3.00 -B1Z C5 C35 H35 109.470 3.00 -B1Z C5 C35 H35A 109.470 3.00 -B1Z C5 C35 H35B 109.470 3.00 -B1Z H35 C35 H35A 109.112 2.51 -B1Z H35 C35 H35B 109.112 2.51 -B1Z H35A C35 H35B 109.112 2.51 -B1Z C7 C36 H36 109.458 3.00 -B1Z C7 C36 H36A 109.458 3.00 -B1Z C7 C36 H36B 109.458 3.00 -B1Z H36 C36 H36A 109.335 1.49 -B1Z H36 C36 H36B 109.335 1.49 -B1Z H36A C36 H36B 109.335 1.49 -B1Z C7 C37 C38 112.870 2.69 -B1Z C7 C37 H37 108.281 0.16 -B1Z C7 C37 H37A 108.281 0.16 -B1Z C38 C37 H37 108.365 0.13 -B1Z C38 C37 H37A 108.365 0.13 -B1Z H37 C37 H37A 107.442 3.00 -B1Z C37 C38 O39 121.003 1.83 -B1Z C37 C38 N40 116.694 1.89 -B1Z O39 C38 N40 122.303 1.02 -B1Z C2A C3A C4A 107.156 3.00 -B1Z C2A C3A O8A 110.101 2.91 -B1Z C2A C3A H3A 110.997 1.56 -B1Z C4A C3A O8A 112.249 1.52 -B1Z C4A C3A H3A 110.303 0.84 -B1Z O8A C3A H3A 110.556 1.72 -B1Z C2C N3A C4D 110.712 0.76 -B1Z CO N3B C2B 126.218 3.00 -B1Z CO N3B C9B 126.218 3.00 -B1Z C2B N3B C9B 107.564 3.00 -B1Z C2P C3P H3P 109.475 3.00 -B1Z C2P C3P H3PA 109.475 3.00 -B1Z C2P C3P H3PB 109.475 3.00 -B1Z H3P C3P H3PA 109.443 0.90 -B1Z H3P C3P H3PB 109.443 0.90 -B1Z H3PA C3P H3PB 109.443 0.90 -B1Z P O3P C2P 121.443 1.22 -B1Z O2P C3R C2R 112.040 1.52 -B1Z O2P C3R C4R 110.659 0.57 -B1Z O2P C3R H3R 111.562 1.62 -B1Z C2R C3R C4R 101.843 1.14 -B1Z C2R C3R H3R 110.446 1.69 -B1Z C4R C3R H3R 110.927 1.43 -B1Z C38 N40 HN40 119.962 2.39 -B1Z C38 N40 HN4A 119.962 2.39 -B1Z HN40 N40 HN4A 120.075 3.00 -B1Z C8 C41 C42 114.118 1.67 -B1Z C8 C41 H41 108.777 0.45 -B1Z C8 C41 H41A 108.777 0.45 -B1Z C42 C41 H41 108.726 0.38 -B1Z C42 C41 H41A 108.726 0.38 -B1Z H41 C41 H41A 107.566 0.73 -B1Z C41 C42 C43 113.694 3.00 -B1Z C41 C42 H42 108.808 0.70 -B1Z C41 C42 H42A 108.808 0.70 -B1Z C43 C42 H42 109.055 0.74 -B1Z C43 C42 H42A 109.055 0.74 -B1Z H42 C42 H42A 107.799 1.12 -B1Z C42 C43 O44 121.134 1.16 -B1Z C42 C43 N45 116.370 1.80 -B1Z O44 C43 N45 122.496 1.02 -B1Z C43 N45 HN45 119.962 2.39 -B1Z C43 N45 HN4B 119.962 2.39 -B1Z HN45 N45 HN4B 120.075 3.00 -B1Z C12 C46 H46 109.465 3.00 -B1Z C12 C46 H46A 109.465 3.00 -B1Z C12 C46 H46B 109.465 3.00 -B1Z H46 C46 H46A 109.335 1.49 -B1Z H46 C46 H46B 109.335 1.49 -B1Z H46A C46 H46B 109.335 1.49 -B1Z C12 C47 H47 109.465 3.00 -B1Z C12 C47 H47A 109.465 3.00 -B1Z C12 C47 H47B 109.465 3.00 -B1Z H47 C47 H47A 109.335 1.49 -B1Z H47 C47 H47B 109.335 1.49 -B1Z H47A C47 H47B 109.335 1.49 -B1Z C13 C48 C49 114.118 1.67 -B1Z C13 C48 H48 108.777 0.45 -B1Z C13 C48 H48A 108.777 0.45 -B1Z C49 C48 H48 108.726 0.38 -B1Z C49 C48 H48A 108.726 0.38 -B1Z H48 C48 H48A 107.566 0.73 -B1Z C48 C49 C50 113.694 3.00 -B1Z C48 C49 H49 108.808 0.70 -B1Z C48 C49 H49A 108.808 0.70 -B1Z C50 C49 H49 109.055 0.74 -B1Z C50 C49 H49A 109.055 0.74 -B1Z H49 C49 H49A 107.799 1.12 -B1Z C3A C4A C5A 113.588 2.91 -B1Z C3A C4A O6A 105.508 3.00 -B1Z C3A C4A H4A 110.612 2.16 -B1Z C5A C4A O6A 108.949 1.94 -B1Z C5A C4A H4A 108.336 2.00 -B1Z O6A C4A H4A 109.364 0.77 -B1Z C5B C4B C9B 119.827 1.12 -B1Z C5B C4B H4B 119.846 0.78 -B1Z C9B C4B H4B 120.327 0.36 -B1Z N3A C4D C5E 126.900 0.74 -B1Z N3A C4D N9A 127.251 0.87 -B1Z C5E C4D N9A 105.849 0.44 -B1Z P O4P H102 111.482 3.00 -B1Z C3R C4R C5R 114.932 1.46 -B1Z C3R C4R O6R 105.616 1.12 -B1Z C3R C4R H4R 109.073 0.91 -B1Z C5R C4R O6R 109.403 1.12 -B1Z C5R C4R H4R 108.898 1.24 -B1Z O6R C4R H4R 108.897 0.73 -B1Z C49 C50 O51 121.134 1.16 -B1Z C49 C50 N52 116.370 1.80 -B1Z O51 C50 N52 122.496 1.02 -B1Z C50 N52 HN52 119.962 2.39 -B1Z C50 N52 HN5A 119.962 2.39 -B1Z HN52 N52 HN5A 120.075 3.00 -B1Z C15 C53 H53 109.470 3.00 -B1Z C15 C53 H53A 109.470 3.00 -B1Z C15 C53 H53B 109.470 3.00 -B1Z H53 C53 H53A 109.112 2.51 -B1Z H53 C53 H53B 109.112 2.51 -B1Z H53A C53 H53B 109.112 2.51 -B1Z C17 C54 H54 109.458 3.00 -B1Z C17 C54 H54A 109.458 3.00 -B1Z C17 C54 H54B 109.458 3.00 -B1Z H54 C54 H54A 109.335 1.49 -B1Z H54 C54 H54B 109.335 1.49 -B1Z H54A C54 H54B 109.335 1.49 -B1Z C17 C55 C56 112.520 2.94 -B1Z C17 C55 H55 108.541 0.39 -B1Z C17 C55 H55A 108.541 0.39 -B1Z C56 C55 H55 108.384 0.14 -B1Z C56 C55 H55A 108.384 0.14 -B1Z H55 C55 H55A 107.484 0.64 -B1Z C55 C56 C57 112.940 3.00 -B1Z C55 C56 H56 109.514 3.00 -B1Z C55 C56 H56A 109.514 3.00 -B1Z C57 C56 H56 108.816 1.12 -B1Z C57 C56 H56A 108.816 1.12 -B1Z H56 C56 H56A 107.799 1.12 -B1Z C56 C57 O58 121.928 1.13 -B1Z C56 C57 N59 116.395 0.88 -B1Z O58 C57 N59 121.677 0.98 -B1Z C1P N59 C57 122.189 0.38 -B1Z C1P N59 HN59 118.890 0.77 -B1Z C57 N59 HN59 118.921 2.69 -B1Z C4A C5A CO 116.281 3.00 -B1Z C4A C5A H5AA 109.372 1.14 -B1Z C4A C5A H5AB 109.372 1.14 -B1Z CO C5A H5AA 110.566 3.00 -B1Z CO C5A H5AB 110.566 3.00 -B1Z H5AA C5A H5AB 106.644 1.91 -B1Z C0B C5B C4B 119.606 2.66 -B1Z C0B C5B C6B 120.841 1.64 -B1Z C4B C5B C6B 119.553 0.50 -B1Z C4D C5E C6A 117.112 0.71 -B1Z C4D C5E N7A 110.769 0.49 -B1Z C6A C5E N7A 132.120 0.78 -B1Z C4R C5R O8R 111.386 2.14 -B1Z C4R C5R H5R 109.309 1.09 -B1Z C4R C5R H5RA 109.309 1.09 -B1Z O8R C5R H5R 109.300 1.07 -B1Z O8R C5R H5RA 109.300 1.07 -B1Z H5R C5R H5RA 108.237 1.64 -B1Z C18 C60 C61 112.870 2.69 -B1Z C18 C60 H60 109.252 0.21 -B1Z C18 C60 H60A 109.252 0.21 -B1Z C61 C60 H60 109.204 0.22 -B1Z C61 C60 H60A 109.204 0.22 -B1Z H60 C60 H60A 107.728 1.29 -B1Z C60 C61 O62 120.633 1.54 -B1Z C60 C61 N63 116.898 1.36 -B1Z O62 C61 N63 122.469 1.02 -B1Z C61 N63 HN63 119.962 2.39 -B1Z C61 N63 HN6A 119.962 2.39 -B1Z HN63 N63 HN6A 120.075 3.00 -B1Z N0A C6A N1A 118.917 2.17 -B1Z N0A C6A C5E 123.670 0.99 -B1Z N1A C6A C5E 117.413 0.75 -B1Z C1A O6A C4A 107.296 3.00 -B1Z C1B C6B C5B 120.509 1.64 -B1Z C1B C6B C7B 119.274 2.66 -B1Z C5B C6B C7B 120.217 0.89 -B1Z C1R O6R C4R 109.854 0.92 -B1Z C5E N7A C8A 103.652 0.57 -B1Z C2A O7A HO7A 109.481 3.00 -B1Z C6B C7B C8B 118.115 1.24 -B1Z C6B C7B H7B 120.503 0.78 -B1Z C8B C7B H7B 121.382 0.57 -B1Z C2R O7R HO7R 109.481 3.00 -B1Z N7A C8A N9A 113.652 0.90 -B1Z N7A C8A H8A 123.307 1.03 -B1Z N9A C8A H8A 123.041 0.93 -B1Z C3A O8A HO8A 108.965 3.00 -B1Z N1B C8B C7B 127.471 3.00 -B1Z N1B C8B C9B 110.819 3.00 -B1Z C7B C8B C9B 121.710 1.01 -B1Z C5R O8R HO8R 109.099 2.67 -B1Z C1A N9A C4D 127.080 1.87 -B1Z C1A N9A C8A 126.842 1.81 -B1Z C4D N9A C8A 106.078 0.56 -B1Z N3B C9B C4B 131.902 2.02 -B1Z N3B C9B C8B 107.520 0.14 -B1Z C4B C9B C8B 120.578 1.02 +B1Z CO C5A C4A 109.47 5.0 +B1Z CO C5A H5AA 109.47 5.0 +B1Z CO C5A H5AB 109.47 5.0 +B1Z O2P P O3P 99.698 1.50 +B1Z O2P P O4P 109.493 3.00 +B1Z O2P P O5P 109.493 3.00 +B1Z O3P P O4P 108.942 3.00 +B1Z O3P P O5P 108.942 3.00 +B1Z O4P P O5P 118.304 1.50 +B1Z C2 C1 C19 114.334 3.00 +B1Z C2 C1 C20 113.530 3.00 +B1Z C2 C1 N21 104.755 3.00 +B1Z C19 C1 C20 111.229 3.00 +B1Z C19 C1 N21 108.813 3.00 +B1Z C20 C1 N21 110.055 3.00 +B1Z C1 C2 C3 104.595 3.00 +B1Z C1 C2 C25 113.530 3.00 +B1Z C1 C2 C26 113.530 3.00 +B1Z C3 C2 C25 114.132 1.50 +B1Z C3 C2 C26 107.144 1.50 +B1Z C25 C2 C26 110.191 1.50 +B1Z C2 C3 C4 103.889 3.00 +B1Z C2 C3 C30 118.950 1.50 +B1Z C2 C3 H3 108.277 1.50 +B1Z C4 C3 C30 111.549 3.00 +B1Z C4 C3 H3 111.033 3.00 +B1Z C30 C3 H3 109.515 1.50 +B1Z C3 C4 C5 124.518 3.00 +B1Z C3 C4 N21 112.289 2.95 +B1Z C5 C4 N21 123.194 3.00 +B1Z C4 C5 C6 122.150 3.00 +B1Z C4 C5 C35 118.925 1.50 +B1Z C6 C5 C35 118.925 1.50 +B1Z C5 C6 C7 124.721 3.00 +B1Z C5 C6 N22 123.098 1.50 +B1Z C7 C6 N22 112.181 1.50 +B1Z C6 C7 C8 103.889 3.00 +B1Z C6 C7 C36 110.864 1.70 +B1Z C6 C7 C37 111.549 3.00 +B1Z C8 C7 C36 111.605 1.50 +B1Z C8 C7 C37 106.147 3.00 +B1Z C36 C7 C37 110.778 1.50 +B1Z C7 C8 C9 103.889 3.00 +B1Z C7 C8 C41 114.479 1.67 +B1Z C7 C8 H8 110.439 1.50 +B1Z C9 C8 C41 111.549 3.00 +B1Z C9 C8 H8 111.033 3.00 +B1Z C41 C8 H8 109.515 1.50 +B1Z C8 C9 C10 123.392 3.00 +B1Z C8 C9 N22 113.183 1.78 +B1Z C10 C9 N22 123.425 3.00 +B1Z C6A N0A HN0A 119.818 3.00 +B1Z C6A N0A HN0B 119.818 3.00 +B1Z HN0A N0A HN0B 120.363 3.00 +B1Z C5B C0B H0B 109.570 1.50 +B1Z C5B C0B H0BA 109.570 1.50 +B1Z C5B C0B H0BB 109.570 1.50 +B1Z H0B C0B H0BA 109.334 1.91 +B1Z H0B C0B H0BB 109.334 1.91 +B1Z H0BA C0B H0BB 109.334 1.91 +B1Z C9 C10 C11 124.283 3.00 +B1Z C9 C10 H10 117.859 2.75 +B1Z C11 C10 H10 117.859 2.75 +B1Z C10 C11 C12 122.652 2.57 +B1Z C10 C11 N23 123.534 3.00 +B1Z C12 C11 N23 113.814 1.50 +B1Z C11 C12 C13 103.889 3.00 +B1Z C11 C12 C46 110.864 1.70 +B1Z C11 C12 C47 110.864 1.70 +B1Z C13 C12 C46 112.404 3.00 +B1Z C13 C12 C47 112.404 3.00 +B1Z C46 C12 C47 109.315 1.50 +B1Z C12 C13 C14 103.889 3.00 +B1Z C12 C13 C48 115.886 3.00 +B1Z C12 C13 H13 110.273 1.50 +B1Z C14 C13 C48 111.549 3.00 +B1Z C14 C13 H13 111.033 3.00 +B1Z C48 C13 H13 109.515 1.50 +B1Z C13 C14 C15 124.895 3.00 +B1Z C13 C14 N23 111.833 1.78 +B1Z C15 C14 N23 123.272 1.50 +B1Z C14 C15 C16 122.150 3.00 +B1Z C14 C15 C53 118.925 1.50 +B1Z C16 C15 C53 118.925 1.50 +B1Z C15 C16 C17 124.518 3.00 +B1Z C15 C16 N24 123.194 3.00 +B1Z C17 C16 N24 112.289 2.95 +B1Z C16 C17 C18 103.889 3.00 +B1Z C16 C17 C54 110.864 1.70 +B1Z C16 C17 C55 111.549 3.00 +B1Z C18 C17 C54 111.996 1.50 +B1Z C18 C17 C55 110.822 1.50 +B1Z C54 C17 C55 109.774 1.50 +B1Z C17 C18 C19 104.595 3.00 +B1Z C17 C18 C60 115.816 1.50 +B1Z C17 C18 H18 107.985 1.50 +B1Z C19 C18 C60 114.226 3.00 +B1Z C19 C18 H18 107.700 2.40 +B1Z C60 C18 H18 108.011 1.50 +B1Z C1 C19 C18 114.334 3.00 +B1Z C1 C19 N24 108.813 3.00 +B1Z C1 C19 H101 108.123 1.50 +B1Z C18 C19 N24 104.755 3.00 +B1Z C18 C19 H101 110.152 2.22 +B1Z N24 C19 H101 110.121 1.50 +B1Z C2A C1A O6A 106.114 1.65 +B1Z C2A C1A N9A 113.380 2.77 +B1Z C2A C1A H1A 109.222 1.50 +B1Z O6A C1A N9A 108.577 1.50 +B1Z O6A C1A H1A 109.833 2.53 +B1Z N9A C1A H1A 109.411 1.50 +B1Z C2C N1A C6A 118.603 1.50 +B1Z C6B C1B H1B 109.570 1.50 +B1Z C6B C1B H1BA 109.570 1.50 +B1Z C6B C1B H1BB 109.570 1.50 +B1Z H1B C1B H1BA 109.334 1.91 +B1Z H1B C1B H1BB 109.334 1.91 +B1Z H1BA C1B H1BB 109.334 1.91 +B1Z C1R N1B C2B 126.845 3.00 +B1Z C1R N1B C8B 126.742 3.00 +B1Z C2B N1B C8B 106.414 1.50 +B1Z C2P C1P N59 112.555 3.00 +B1Z C2P C1P H1P 108.903 1.50 +B1Z C2P C1P H1PA 108.903 1.50 +B1Z N59 C1P H1P 108.796 1.50 +B1Z N59 C1P H1PA 108.796 1.50 +B1Z H1P C1P H1PA 108.043 1.50 +B1Z N1B C1R C2R 113.836 2.21 +B1Z N1B C1R O6R 108.593 1.50 +B1Z N1B C1R H1R 109.130 1.50 +B1Z C2R C1R O6R 106.114 1.65 +B1Z C2R C1R H1R 109.222 1.50 +B1Z O6R C1R H1R 109.833 2.53 +B1Z C1 C20 H20 109.484 1.50 +B1Z C1 C20 H20A 109.484 1.50 +B1Z C1 C20 H20B 109.484 1.50 +B1Z H20 C20 H20A 109.496 2.13 +B1Z H20 C20 H20B 109.496 2.13 +B1Z H20A C20 H20B 109.496 2.13 +B1Z C1 N21 C4 108.128 3.00 +B1Z C6 N22 C9 108.742 1.50 +B1Z C11 N23 C14 108.742 1.50 +B1Z C16 N24 C19 108.128 3.00 +B1Z C2 C25 H25 109.469 1.50 +B1Z C2 C25 H25A 109.469 1.50 +B1Z C2 C25 H25B 109.469 1.50 +B1Z H25 C25 H25A 109.332 1.58 +B1Z H25 C25 H25B 109.332 1.58 +B1Z H25A C25 H25B 109.332 1.58 +B1Z C2 C26 C27 115.051 1.50 +B1Z C2 C26 H26 108.507 1.50 +B1Z C2 C26 H26A 108.507 1.50 +B1Z C27 C26 H26 108.462 1.50 +B1Z C27 C26 H26A 108.462 1.50 +B1Z H26 C26 H26A 107.490 1.50 +B1Z C26 C27 O28 121.175 2.80 +B1Z C26 C27 N29 116.762 3.00 +B1Z O28 C27 N29 122.063 1.50 +B1Z C27 N29 HN29 119.975 1.50 +B1Z C27 N29 HN2A 119.975 1.50 +B1Z HN29 N29 HN2A 120.050 3.00 +B1Z C1A C2A C3A 101.406 1.50 +B1Z C1A C2A O7A 110.814 3.00 +B1Z C1A C2A H2A 110.342 1.91 +B1Z C3A C2A O7A 112.677 3.00 +B1Z C3A C2A H2A 110.788 1.91 +B1Z O7A C2A H2A 110.904 1.50 +B1Z N1B C2B N3B 112.636 1.50 +B1Z N1B C2B H2B 122.941 3.00 +B1Z N3B C2B H2B 124.423 1.50 +B1Z N1A C2C N3A 129.210 1.50 +B1Z N1A C2C H2C 115.363 1.50 +B1Z N3A C2C H2C 115.427 1.50 +B1Z C1P C2P C3P 112.612 3.00 +B1Z C1P C2P O3P 108.543 3.00 +B1Z C1P C2P H2P 108.403 3.00 +B1Z C3P C2P O3P 109.010 1.50 +B1Z C3P C2P H2P 109.577 1.50 +B1Z O3P C2P H2P 109.940 1.50 +B1Z P O2P C3R 121.082 1.50 +B1Z C1R C2R C3R 101.348 1.50 +B1Z C1R C2R O7R 110.814 3.00 +B1Z C1R C2R H2R 110.342 1.91 +B1Z C3R C2R O7R 112.059 3.00 +B1Z C3R C2R H2R 110.368 2.92 +B1Z O7R C2R H2R 110.904 1.50 +B1Z C3 C30 C31 114.209 3.00 +B1Z C3 C30 H30 108.813 1.50 +B1Z C3 C30 H30A 108.813 1.50 +B1Z C31 C30 H30 108.703 1.50 +B1Z C31 C30 H30A 108.703 1.50 +B1Z H30 C30 H30A 107.711 1.50 +B1Z C30 C31 C32 113.468 3.00 +B1Z C30 C31 H31 108.869 1.50 +B1Z C30 C31 H31A 108.869 1.50 +B1Z C32 C31 H31 108.867 1.50 +B1Z C32 C31 H31A 108.867 1.50 +B1Z H31 C31 H31A 107.930 1.50 +B1Z C31 C32 O33 120.409 1.50 +B1Z C31 C32 N34 117.063 2.62 +B1Z O33 C32 N34 122.527 1.50 +B1Z C32 N34 HN34 119.917 2.87 +B1Z C32 N34 HN3A 119.917 2.87 +B1Z HN34 N34 HN3A 120.165 3.00 +B1Z C5 C35 H35 109.470 1.50 +B1Z C5 C35 H35A 109.470 1.50 +B1Z C5 C35 H35B 109.470 1.50 +B1Z H35 C35 H35A 109.470 1.50 +B1Z H35 C35 H35B 109.470 1.50 +B1Z H35A C35 H35B 109.470 1.50 +B1Z C7 C36 H36 109.463 1.50 +B1Z C7 C36 H36A 109.463 1.50 +B1Z C7 C36 H36B 109.463 1.50 +B1Z H36 C36 H36A 109.332 1.58 +B1Z H36 C36 H36B 109.332 1.58 +B1Z H36A C36 H36B 109.332 1.58 +B1Z C7 C37 C38 115.438 2.39 +B1Z C7 C37 H37 108.418 1.50 +B1Z C7 C37 H37A 108.418 1.50 +B1Z C38 C37 H37 108.462 1.50 +B1Z C38 C37 H37A 108.462 1.50 +B1Z H37 C37 H37A 107.490 1.50 +B1Z C37 C38 O39 121.175 2.80 +B1Z C37 C38 N40 116.762 3.00 +B1Z O39 C38 N40 122.063 1.50 +B1Z C2A C3A C4A 100.690 2.14 +B1Z C2A C3A O8A 111.671 3.00 +B1Z C2A C3A H3A 110.454 1.85 +B1Z C4A C3A O8A 113.309 2.24 +B1Z C4A C3A H3A 110.043 3.00 +B1Z O8A C3A H3A 110.541 2.08 +B1Z C2C N3A C4D 111.101 1.50 +B1Z C2B N3B C9B 105.259 1.50 +B1Z C2P C3P H3P 109.477 1.50 +B1Z C2P C3P H3PA 109.477 1.50 +B1Z C2P C3P H3PB 109.477 1.50 +B1Z H3P C3P H3PA 109.425 1.50 +B1Z H3P C3P H3PB 109.425 1.50 +B1Z H3PA C3P H3PB 109.425 1.50 +B1Z P O3P C2P 120.743 1.50 +B1Z O2P C3R C2R 111.755 2.80 +B1Z O2P C3R C4R 109.279 2.42 +B1Z O2P C3R H3R 110.576 1.50 +B1Z C2R C3R C4R 102.511 1.50 +B1Z C2R C3R H3R 110.368 2.92 +B1Z C4R C3R H3R 110.726 2.46 +B1Z C38 N40 HN40 119.975 1.50 +B1Z C38 N40 HN4A 119.975 1.50 +B1Z HN40 N40 HN4A 120.050 3.00 +B1Z C8 C41 C42 114.209 3.00 +B1Z C8 C41 H41 108.813 1.50 +B1Z C8 C41 H41A 108.813 1.50 +B1Z C42 C41 H41 108.703 1.50 +B1Z C42 C41 H41A 108.703 1.50 +B1Z H41 C41 H41A 107.711 1.50 +B1Z C41 C42 C43 113.468 3.00 +B1Z C41 C42 H42 108.869 1.50 +B1Z C41 C42 H42A 108.869 1.50 +B1Z C43 C42 H42 108.867 1.50 +B1Z C43 C42 H42A 108.867 1.50 +B1Z H42 C42 H42A 107.930 1.50 +B1Z C42 C43 O44 120.409 1.50 +B1Z C42 C43 N45 117.063 2.62 +B1Z O44 C43 N45 122.527 1.50 +B1Z C43 N45 HN45 119.917 2.87 +B1Z C43 N45 HN4B 119.917 2.87 +B1Z HN45 N45 HN4B 120.165 3.00 +B1Z C12 C46 H46 109.464 1.50 +B1Z C12 C46 H46A 109.464 1.50 +B1Z C12 C46 H46B 109.464 1.50 +B1Z H46 C46 H46A 109.332 1.58 +B1Z H46 C46 H46B 109.332 1.58 +B1Z H46A C46 H46B 109.332 1.58 +B1Z C12 C47 H47 109.464 1.50 +B1Z C12 C47 H47A 109.464 1.50 +B1Z C12 C47 H47B 109.464 1.50 +B1Z H47 C47 H47A 109.332 1.58 +B1Z H47 C47 H47B 109.332 1.58 +B1Z H47A C47 H47B 109.332 1.58 +B1Z C13 C48 C49 114.209 3.00 +B1Z C13 C48 H48 108.813 1.50 +B1Z C13 C48 H48A 108.813 1.50 +B1Z C49 C48 H48 108.703 1.50 +B1Z C49 C48 H48A 108.703 1.50 +B1Z H48 C48 H48A 107.711 1.50 +B1Z C48 C49 C50 113.468 3.00 +B1Z C48 C49 H49 108.869 1.50 +B1Z C48 C49 H49A 108.869 1.50 +B1Z C50 C49 H49 108.867 1.50 +B1Z C50 C49 H49A 108.867 1.50 +B1Z H49 C49 H49A 107.930 1.50 +B1Z C3A C4A C5A 112.655 3.00 +B1Z C3A C4A O6A 104.823 1.87 +B1Z C3A C4A H4A 110.469 1.82 +B1Z C5A C4A O6A 108.453 3.00 +B1Z C5A C4A H4A 108.936 3.00 +B1Z O6A C4A H4A 109.683 3.00 +B1Z C5B C4B C9B 119.252 1.50 +B1Z C5B C4B H4B 120.235 1.50 +B1Z C9B C4B H4B 120.513 1.50 +B1Z N3A C4D C5E 126.355 1.50 +B1Z N3A C4D N9A 127.848 1.50 +B1Z C5E C4D N9A 105.797 1.50 +B1Z C3R C4R C5R 114.817 2.32 +B1Z C3R C4R O6R 105.543 1.50 +B1Z C3R C4R H4R 109.150 1.50 +B1Z C5R C4R O6R 109.116 1.52 +B1Z C5R C4R H4R 108.980 1.50 +B1Z O6R C4R H4R 109.120 1.50 +B1Z C49 C50 O51 120.409 1.50 +B1Z C49 C50 N52 117.063 2.62 +B1Z O51 C50 N52 122.527 1.50 +B1Z C50 N52 HN52 119.917 2.87 +B1Z C50 N52 HN5A 119.917 2.87 +B1Z HN52 N52 HN5A 120.165 3.00 +B1Z C15 C53 H53 109.470 1.50 +B1Z C15 C53 H53A 109.470 1.50 +B1Z C15 C53 H53B 109.470 1.50 +B1Z H53 C53 H53A 109.470 1.50 +B1Z H53 C53 H53B 109.470 1.50 +B1Z H53A C53 H53B 109.470 1.50 +B1Z C17 C54 H54 109.463 1.50 +B1Z C17 C54 H54A 109.463 1.50 +B1Z C17 C54 H54B 109.463 1.50 +B1Z H54 C54 H54A 109.332 1.58 +B1Z H54 C54 H54B 109.332 1.58 +B1Z H54A C54 H54B 109.332 1.58 +B1Z C17 C55 C56 115.629 1.50 +B1Z C17 C55 H55 108.531 1.50 +B1Z C17 C55 H55A 108.531 1.50 +B1Z C56 C55 H55 108.376 1.50 +B1Z C56 C55 H55A 108.376 1.50 +B1Z H55 C55 H55A 107.571 1.50 +B1Z C55 C56 C57 113.194 3.00 +B1Z C55 C56 H56 109.494 1.50 +B1Z C55 C56 H56A 109.494 1.50 +B1Z C57 C56 H56 109.407 1.50 +B1Z C57 C56 H56A 109.407 1.50 +B1Z H56 C56 H56A 107.930 1.50 +B1Z C56 C57 O58 121.526 2.07 +B1Z C56 C57 N59 116.443 2.17 +B1Z O58 C57 N59 122.032 1.50 +B1Z C1P N59 C57 123.276 3.00 +B1Z C1P N59 HN59 118.699 1.50 +B1Z C57 N59 HN59 118.025 3.00 +B1Z C4A C5A H5AA 109.471 3.00 +B1Z C4A C5A H5AB 109.471 3.00 +B1Z H5AA C5A H5AB 109.471 3.00 +B1Z C0B C5B C4B 119.582 1.50 +B1Z C0B C5B C6B 120.196 1.50 +B1Z C4B C5B C6B 120.222 1.50 +B1Z C4D C5E C6A 117.356 1.50 +B1Z C4D C5E N7A 110.646 1.50 +B1Z C6A C5E N7A 131.998 1.50 +B1Z C4R C5R O8R 111.425 3.00 +B1Z C4R C5R H5R 109.295 2.17 +B1Z C4R C5R H5RA 109.295 2.17 +B1Z O8R C5R H5R 109.289 1.50 +B1Z O8R C5R H5RA 109.289 1.50 +B1Z H5R C5R H5RA 108.243 3.00 +B1Z C18 C60 C61 112.782 3.00 +B1Z C18 C60 H60 108.983 1.50 +B1Z C18 C60 H60A 108.983 1.50 +B1Z C61 C60 H60 108.950 1.50 +B1Z C61 C60 H60A 108.950 1.50 +B1Z H60 C60 H60A 107.658 1.50 +B1Z C60 C61 O62 120.779 1.50 +B1Z C60 C61 N63 116.858 1.50 +B1Z O62 C61 N63 122.364 1.50 +B1Z C61 N63 HN63 119.975 1.50 +B1Z C61 N63 HN6A 119.975 1.50 +B1Z HN63 N63 HN6A 120.050 3.00 +B1Z N0A C6A N1A 118.852 1.50 +B1Z N0A C6A C5E 123.773 1.50 +B1Z N1A C6A C5E 117.375 1.50 +B1Z C1A O6A C4A 110.739 1.50 +B1Z C1B C6B C5B 120.196 1.50 +B1Z C1B C6B C7B 119.582 1.50 +B1Z C5B C6B C7B 120.222 1.50 +B1Z C1R O6R C4R 109.502 2.85 +B1Z C5E N7A C8A 103.906 1.50 +B1Z C2A O7A HO7A 109.217 3.00 +B1Z C6B C7B C8B 118.842 1.50 +B1Z C6B C7B H7B 120.220 1.50 +B1Z C8B C7B H7B 120.939 1.50 +B1Z C2R O7R HO7R 109.217 3.00 +B1Z N7A C8A N9A 113.692 1.50 +B1Z N7A C8A H8A 123.359 1.50 +B1Z N9A C8A H8A 122.949 1.50 +B1Z C3A O8A HO8A 109.389 3.00 +B1Z N1B C8B C7B 132.299 1.74 +B1Z N1B C8B C9B 106.420 1.50 +B1Z C7B C8B C9B 121.281 1.50 +B1Z C5R O8R HO8R 109.004 3.00 +B1Z C1A N9A C4D 126.969 2.94 +B1Z C1A N9A C8A 127.072 3.00 +B1Z C4D N9A C8A 105.958 1.50 +B1Z N3B C9B C4B 130.548 1.50 +B1Z N3B C9B C8B 109.271 3.00 +B1Z C4B C9B C8B 120.181 1.50 +B1Z N3B CO N21 90.445 2.725 +B1Z N3B CO N22 90.445 2.725 +B1Z N3B CO N24 90.445 2.725 +B1Z N3B CO C5A 176.46 2.399 +B1Z N3B CO N23 90.445 2.725 +B1Z N21 CO N22 90.006 6.949 +B1Z N21 CO N24 90.006 6.949 +B1Z N21 CO C5A 89.601 2.484 +B1Z N21 CO N23 178.036 4.073 +B1Z N22 CO N24 178.036 4.073 +B1Z N22 CO C5A 89.601 2.484 +B1Z N22 CO N23 90.006 6.949 +B1Z N24 CO C5A 89.601 2.484 +B1Z N24 CO N23 90.006 6.949 +B1Z C5A CO N23 89.601 2.484 loop_ _chem_comp_tor.comp_id @@ -923,734 +1111,383 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B1Z sp2_sp2_1 C8 C9 N22 C6 0.000 5.00 2 -B1Z sp2_sp2_2 C8 C9 N22 CO 180.000 5.00 2 -B1Z sp2_sp2_3 C10 C9 N22 C6 180.000 5.00 2 -B1Z sp2_sp2_4 C10 C9 N22 CO 0.000 5.00 2 -B1Z sp2_sp2_5 C11 C10 C9 N22 0.000 5.00 2 -B1Z sp2_sp2_6 C11 C10 C9 C8 180.000 5.00 2 -B1Z sp2_sp2_7 H10 C10 C9 N22 180.000 5.00 2 -B1Z sp2_sp2_8 H10 C10 C9 C8 0.000 5.00 2 -B1Z sp2_sp2_9 C9 C10 C11 N23 0.000 5.00 2 -B1Z sp2_sp2_10 C9 C10 C11 C12 180.000 5.00 2 -B1Z sp2_sp2_11 H10 C10 C11 N23 180.000 5.00 2 -B1Z sp2_sp2_12 H10 C10 C11 C12 0.000 5.00 2 -B1Z sp2_sp2_13 C10 C11 N23 CO 0.000 5.00 2 -B1Z sp2_sp2_14 C10 C11 N23 C14 180.000 5.00 2 -B1Z sp2_sp2_15 C12 C11 N23 CO 180.000 5.00 2 -B1Z sp2_sp2_16 C12 C11 N23 C14 0.000 5.00 2 -B1Z sp2_sp3_1 N23 C11 C12 C13 0.000 10.00 6 -B1Z sp2_sp3_2 N23 C11 C12 C46 120.000 10.00 6 -B1Z sp2_sp3_3 N23 C11 C12 C47 -120.000 10.00 6 -B1Z sp2_sp3_4 C10 C11 C12 C13 180.000 10.00 6 -B1Z sp2_sp3_5 C10 C11 C12 C46 -60.000 10.00 6 -B1Z sp2_sp3_6 C10 C11 C12 C47 60.000 10.00 6 -B1Z sp3_sp3_1 C11 C12 C13 C14 -60.000 10.00 3 -B1Z sp3_sp3_2 C11 C12 C13 C48 60.000 10.00 3 -B1Z sp3_sp3_3 C11 C12 C13 H13 180.000 10.00 3 -B1Z sp3_sp3_4 C46 C12 C13 C14 180.000 10.00 3 -B1Z sp3_sp3_5 C46 C12 C13 C48 -60.000 10.00 3 -B1Z sp3_sp3_6 C46 C12 C13 H13 60.000 10.00 3 -B1Z sp3_sp3_7 C47 C12 C13 C14 60.000 10.00 3 -B1Z sp3_sp3_8 C47 C12 C13 C48 180.000 10.00 3 -B1Z sp3_sp3_9 C47 C12 C13 H13 -60.000 10.00 3 -B1Z sp2_sp3_7 N23 C14 C13 C12 0.000 10.00 6 -B1Z sp2_sp3_8 N23 C14 C13 H13 120.000 10.00 6 -B1Z sp2_sp3_9 N23 C14 C13 C48 -120.000 10.00 6 -B1Z sp2_sp3_10 C15 C14 C13 C12 180.000 10.00 6 -B1Z sp2_sp3_11 C15 C14 C13 H13 -60.000 10.00 6 -B1Z sp2_sp3_12 C15 C14 C13 C48 60.000 10.00 6 -B1Z sp2_sp2_17 C13 C14 N23 C11 0.000 5.00 2 -B1Z sp2_sp2_18 C13 C14 N23 CO 180.000 5.00 2 -B1Z sp2_sp2_19 C15 C14 N23 C11 180.000 5.00 2 -B1Z sp2_sp2_20 C15 C14 N23 CO 0.000 5.00 2 -B1Z sp2_sp2_21 C15 C16 N24 CO 0.000 5.00 2 -B1Z sp2_sp2_22 C15 C16 N24 C19 180.000 5.00 2 -B1Z sp2_sp2_23 C17 C16 N24 CO 180.000 5.00 2 -B1Z sp2_sp2_24 C17 C16 N24 C19 0.000 5.00 2 -B1Z sp2_sp2_25 C14 C15 C16 N24 0.000 5.00 2 -B1Z sp2_sp2_26 C14 C15 C16 C17 180.000 5.00 2 -B1Z sp2_sp2_27 C53 C15 C16 N24 180.000 5.00 2 -B1Z sp2_sp2_28 C53 C15 C16 C17 0.000 5.00 2 -B1Z sp2_sp2_29 N23 C14 C15 C16 0.000 5.00 2 -B1Z sp2_sp2_30 N23 C14 C15 C53 180.000 5.00 2 -B1Z sp2_sp2_31 C13 C14 C15 C16 180.000 5.00 2 -B1Z sp2_sp2_32 C13 C14 C15 C53 0.000 5.00 2 -B1Z sp2_sp2_33 C13 C14 N23 C11 0.000 5.00 2 -B1Z sp2_sp2_34 C13 C14 N23 CO 180.000 5.00 2 -B1Z sp2_sp2_35 C15 C14 N23 C11 180.000 5.00 2 -B1Z sp2_sp2_36 C15 C14 N23 CO 0.000 5.00 2 -B1Z sp2_sp3_13 N24 C16 C17 C18 0.000 10.00 6 -B1Z sp2_sp3_14 N24 C16 C17 C54 120.000 10.00 6 -B1Z sp2_sp3_15 N24 C16 C17 C55 -120.000 10.00 6 -B1Z sp2_sp3_16 C15 C16 C17 C18 180.000 10.00 6 -B1Z sp2_sp3_17 C15 C16 C17 C54 -60.000 10.00 6 -B1Z sp2_sp3_18 C15 C16 C17 C55 60.000 10.00 6 -B1Z sp3_sp3_10 C16 C17 C18 C19 -60.000 10.00 3 -B1Z sp3_sp3_11 C16 C17 C18 C60 60.000 10.00 3 -B1Z sp3_sp3_12 C16 C17 C18 H18 180.000 10.00 3 -B1Z sp3_sp3_13 C54 C17 C18 C19 180.000 10.00 3 -B1Z sp3_sp3_14 C54 C17 C18 C60 -60.000 10.00 3 -B1Z sp3_sp3_15 C54 C17 C18 H18 60.000 10.00 3 -B1Z sp3_sp3_16 C55 C17 C18 C19 60.000 10.00 3 -B1Z sp3_sp3_17 C55 C17 C18 C60 180.000 10.00 3 -B1Z sp3_sp3_18 C55 C17 C18 H18 -60.000 10.00 3 -B1Z sp3_sp3_19 C17 C18 C19 N24 60.000 10.00 3 -B1Z sp3_sp3_20 C17 C18 C19 C1 180.000 10.00 3 -B1Z sp3_sp3_21 C17 C18 C19 H101 -60.000 10.00 3 -B1Z sp3_sp3_22 C60 C18 C19 N24 -60.000 10.00 3 -B1Z sp3_sp3_23 C60 C18 C19 C1 60.000 10.00 3 -B1Z sp3_sp3_24 C60 C18 C19 H101 180.000 10.00 3 -B1Z sp3_sp3_25 H18 C18 C19 N24 180.000 10.00 3 -B1Z sp3_sp3_26 H18 C18 C19 C1 -60.000 10.00 3 -B1Z sp3_sp3_27 H18 C18 C19 H101 60.000 10.00 3 -B1Z sp2_sp3_19 CO N24 C19 C1 0.000 10.00 6 -B1Z sp2_sp3_20 CO N24 C19 H101 120.000 10.00 6 -B1Z sp2_sp3_21 CO N24 C19 C18 -120.000 10.00 6 -B1Z sp2_sp3_22 C16 N24 C19 C1 180.000 10.00 6 -B1Z sp2_sp3_23 C16 N24 C19 H101 -60.000 10.00 6 -B1Z sp2_sp3_24 C16 N24 C19 C18 60.000 10.00 6 -B1Z sp2_sp3_25 CO N21 C1 C19 0.000 10.00 6 -B1Z sp2_sp3_26 CO N21 C1 C2 120.000 10.00 6 -B1Z sp2_sp3_27 CO N21 C1 C20 -120.000 10.00 6 -B1Z sp2_sp3_28 C4 N21 C1 C19 180.000 10.00 6 -B1Z sp2_sp3_29 C4 N21 C1 C2 -60.000 10.00 6 -B1Z sp2_sp3_30 C4 N21 C1 C20 60.000 10.00 6 -B1Z sp3_sp3_28 N21 C1 C19 N24 60.000 10.00 3 -B1Z sp3_sp3_29 N21 C1 C19 C18 180.000 10.00 3 -B1Z sp3_sp3_30 N21 C1 C19 H101 -60.000 10.00 3 -B1Z sp3_sp3_31 C2 C1 C19 N24 -60.000 10.00 3 -B1Z sp3_sp3_32 C2 C1 C19 C18 60.000 10.00 3 -B1Z sp3_sp3_33 C2 C1 C19 H101 180.000 10.00 3 -B1Z sp3_sp3_34 C20 C1 C19 N24 180.000 10.00 3 -B1Z sp3_sp3_35 C20 C1 C19 C18 -60.000 10.00 3 -B1Z sp3_sp3_36 C20 C1 C19 H101 60.000 10.00 3 -B1Z sp2_sp3_31 CO N24 C19 C1 0.000 10.00 6 -B1Z sp2_sp3_32 CO N24 C19 H101 120.000 10.00 6 -B1Z sp2_sp3_33 CO N24 C19 C18 -120.000 10.00 6 -B1Z sp2_sp3_34 C16 N24 C19 C1 180.000 10.00 6 -B1Z sp2_sp3_35 C16 N24 C19 H101 -60.000 10.00 6 -B1Z sp2_sp3_36 C16 N24 C19 C18 60.000 10.00 6 -B1Z sp3_sp3_37 O6A C1A C2A C3A 60.000 10.00 3 -B1Z sp3_sp3_38 O6A C1A C2A O7A 180.000 10.00 3 -B1Z sp3_sp3_39 O6A C1A C2A H2A -60.000 10.00 3 -B1Z sp3_sp3_40 N9A C1A C2A C3A -60.000 10.00 3 -B1Z sp3_sp3_41 N9A C1A C2A O7A 60.000 10.00 3 -B1Z sp3_sp3_42 N9A C1A C2A H2A 180.000 10.00 3 -B1Z sp3_sp3_43 H1A C1A C2A C3A 180.000 10.00 3 -B1Z sp3_sp3_44 H1A C1A C2A O7A -60.000 10.00 3 -B1Z sp3_sp3_45 H1A C1A C2A H2A 60.000 10.00 3 -B1Z sp3_sp3_46 C1A C2A C3A C4A -60.000 10.00 3 -B1Z sp3_sp3_47 C1A C2A C3A O8A 60.000 10.00 3 -B1Z sp3_sp3_48 C1A C2A C3A H3A 180.000 10.00 3 -B1Z sp3_sp3_49 O7A C2A C3A C4A 180.000 10.00 3 -B1Z sp3_sp3_50 O7A C2A C3A O8A -60.000 10.00 3 -B1Z sp3_sp3_51 O7A C2A C3A H3A 60.000 10.00 3 -B1Z sp3_sp3_52 H2A C2A C3A C4A 60.000 10.00 3 -B1Z sp3_sp3_53 H2A C2A C3A O8A 180.000 10.00 3 -B1Z sp3_sp3_54 H2A C2A C3A H3A -60.000 10.00 3 -B1Z sp3_sp3_55 C2A C3A C4A O6A 60.000 10.00 3 -B1Z sp3_sp3_56 C2A C3A C4A C5A 180.000 10.00 3 -B1Z sp3_sp3_57 C2A C3A C4A H4A -60.000 10.00 3 -B1Z sp3_sp3_58 O8A C3A C4A O6A -60.000 10.00 3 -B1Z sp3_sp3_59 O8A C3A C4A C5A 60.000 10.00 3 -B1Z sp3_sp3_60 O8A C3A C4A H4A 180.000 10.00 3 -B1Z sp3_sp3_61 H3A C3A C4A O6A 180.000 10.00 3 -B1Z sp3_sp3_62 H3A C3A C4A C5A -60.000 10.00 3 -B1Z sp3_sp3_63 H3A C3A C4A H4A 60.000 10.00 3 -B1Z sp3_sp3_64 C3A C4A O6A C1A -60.000 10.00 3 -B1Z sp3_sp3_65 C5A C4A O6A C1A 60.000 10.00 3 -B1Z sp3_sp3_66 H4A C4A O6A C1A 180.000 10.00 3 -B1Z sp3_sp3_67 N21 C1 C2 C3 60.000 10.00 3 -B1Z sp3_sp3_68 N21 C1 C2 C25 180.000 10.00 3 -B1Z sp3_sp3_69 N21 C1 C2 C26 -60.000 10.00 3 -B1Z sp3_sp3_70 C19 C1 C2 C3 -60.000 10.00 3 -B1Z sp3_sp3_71 C19 C1 C2 C25 60.000 10.00 3 -B1Z sp3_sp3_72 C19 C1 C2 C26 180.000 10.00 3 -B1Z sp3_sp3_73 C20 C1 C2 C3 180.000 10.00 3 -B1Z sp3_sp3_74 C20 C1 C2 C25 -60.000 10.00 3 -B1Z sp3_sp3_75 C20 C1 C2 C26 60.000 10.00 3 -B1Z sp3_sp3_76 C1 C2 C3 C4 -60.000 10.00 3 -B1Z sp3_sp3_77 C1 C2 C3 C30 60.000 10.00 3 -B1Z sp3_sp3_78 C1 C2 C3 H3 180.000 10.00 3 -B1Z sp3_sp3_79 C25 C2 C3 C4 180.000 10.00 3 -B1Z sp3_sp3_80 C25 C2 C3 C30 -60.000 10.00 3 -B1Z sp3_sp3_81 C25 C2 C3 H3 60.000 10.00 3 -B1Z sp3_sp3_82 C26 C2 C3 C4 60.000 10.00 3 -B1Z sp3_sp3_83 C26 C2 C3 C30 180.000 10.00 3 -B1Z sp3_sp3_84 C26 C2 C3 H3 -60.000 10.00 3 -B1Z sp2_sp3_37 N21 C4 C3 C2 0.000 10.00 6 -B1Z sp2_sp3_38 N21 C4 C3 H3 120.000 10.00 6 -B1Z sp2_sp3_39 N21 C4 C3 C30 -120.000 10.00 6 -B1Z sp2_sp3_40 C5 C4 C3 C2 180.000 10.00 6 -B1Z sp2_sp3_41 C5 C4 C3 H3 -60.000 10.00 6 -B1Z sp2_sp3_42 C5 C4 C3 C30 60.000 10.00 6 -B1Z sp2_sp2_37 C3 C4 N21 C1 0.000 5.00 2 -B1Z sp2_sp2_38 C3 C4 N21 CO 180.000 5.00 2 -B1Z sp2_sp2_39 C5 C4 N21 C1 180.000 5.00 2 -B1Z sp2_sp2_40 C5 C4 N21 CO 0.000 5.00 2 -B1Z sp3_sp3_85 O6R C1R C2R C3R 60.000 10.00 3 -B1Z sp3_sp3_86 O6R C1R C2R O7R 180.000 10.00 3 -B1Z sp3_sp3_87 O6R C1R C2R H2R -60.000 10.00 3 -B1Z sp3_sp3_88 N1B C1R C2R C3R -60.000 10.00 3 -B1Z sp3_sp3_89 N1B C1R C2R O7R 60.000 10.00 3 -B1Z sp3_sp3_90 N1B C1R C2R H2R 180.000 10.00 3 -B1Z sp3_sp3_91 H1R C1R C2R C3R 180.000 10.00 3 -B1Z sp3_sp3_92 H1R C1R C2R O7R -60.000 10.00 3 -B1Z sp3_sp3_93 H1R C1R C2R H2R 60.000 10.00 3 -B1Z sp3_sp3_94 C1R C2R C3R C4R -60.000 10.00 3 -B1Z sp3_sp3_95 C1R C2R C3R O2P 60.000 10.00 3 -B1Z sp3_sp3_96 C1R C2R C3R H3R 180.000 10.00 3 -B1Z sp3_sp3_97 O7R C2R C3R C4R 180.000 10.00 3 -B1Z sp3_sp3_98 O7R C2R C3R O2P -60.000 10.00 3 -B1Z sp3_sp3_99 O7R C2R C3R H3R 60.000 10.00 3 -B1Z sp3_sp3_100 H2R C2R C3R C4R 60.000 10.00 3 -B1Z sp3_sp3_101 H2R C2R C3R O2P 180.000 10.00 3 -B1Z sp3_sp3_102 H2R C2R C3R H3R -60.000 10.00 3 -B1Z sp3_sp3_103 C2R C3R C4R O6R 60.000 10.00 3 -B1Z sp3_sp3_104 C2R C3R C4R C5R 180.000 10.00 3 -B1Z sp3_sp3_105 C2R C3R C4R H4R -60.000 10.00 3 -B1Z sp3_sp3_106 O2P C3R C4R O6R -60.000 10.00 3 -B1Z sp3_sp3_107 O2P C3R C4R C5R 60.000 10.00 3 -B1Z sp3_sp3_108 O2P C3R C4R H4R 180.000 10.00 3 -B1Z sp3_sp3_109 H3R C3R C4R O6R 180.000 10.00 3 -B1Z sp3_sp3_110 H3R C3R C4R C5R -60.000 10.00 3 -B1Z sp3_sp3_111 H3R C3R C4R H4R 60.000 10.00 3 -B1Z sp3_sp3_112 C3R C4R O6R C1R -60.000 10.00 3 -B1Z sp3_sp3_113 C5R C4R O6R C1R 60.000 10.00 3 -B1Z sp3_sp3_114 H4R C4R O6R C1R 180.000 10.00 3 -B1Z P_sp2_sp2_1 N3B C2B N1B C8B 0.000 10.00 2 -B1Z P_sp2_sp2_2 N3B C2B N1B C1R 180.000 10.00 2 -B1Z P_sp2_sp2_3 H2B C2B N1B C8B 180.000 10.00 2 -B1Z P_sp2_sp2_4 H2B C2B N1B C1R 0.000 10.00 2 -B1Z P_sp2_sp2_5 N1B C2B N3B C9B 0.000 10.00 2 -B1Z sp2_sp2_41 N1B C2B N3B CO 180.000 5.00 2 -B1Z P_sp2_sp2_6 H2B C2B N3B C9B 180.000 10.00 2 -B1Z sp2_sp2_42 H2B C2B N3B CO 0.000 5.00 2 -B1Z P_sp2_sp2_7 C8B C9B N3B C2B 0.000 10.00 2 -B1Z sp2_sp2_43 C8B C9B N3B CO 180.000 5.00 2 -B1Z P_sp2_sp2_8 C4B C9B N3B C2B 180.000 10.00 2 -B1Z sp2_sp2_44 C4B C9B N3B CO 0.000 5.00 2 -B1Z P_sp2_sp2_31 C4B C5B C6B C7B 0.000 10.00 2 -B1Z P_sp2_sp2_32 C4B C5B C6B C1B 180.000 10.00 2 -B1Z P_sp2_sp2_33 C0B C5B C6B C7B 180.000 10.00 2 -B1Z P_sp2_sp2_34 C0B C5B C6B C1B 0.000 10.00 2 -B1Z P_sp2_sp2_35 C5B C6B C7B C8B 0.000 10.00 2 -B1Z P_sp2_sp2_36 C5B C6B C7B H7B 180.000 10.00 2 -B1Z P_sp2_sp2_37 C1B C6B C7B C8B 180.000 10.00 2 -B1Z P_sp2_sp2_38 C1B C6B C7B H7B 0.000 10.00 2 -B1Z sp2_sp2_45 C3 C4 N21 C1 0.000 5.00 2 -B1Z sp2_sp2_46 C3 C4 N21 CO 180.000 5.00 2 -B1Z sp2_sp2_47 C5 C4 N21 C1 180.000 5.00 2 -B1Z sp2_sp2_48 C5 C4 N21 CO 0.000 5.00 2 -B1Z sp2_sp2_49 N21 C4 C5 C6 0.000 5.00 2 -B1Z sp2_sp2_50 N21 C4 C5 C35 180.000 5.00 2 -B1Z sp2_sp2_51 C3 C4 C5 C6 180.000 5.00 2 -B1Z sp2_sp2_52 C3 C4 C5 C35 0.000 5.00 2 -B1Z sp2_sp2_53 C4 C5 C6 N22 0.000 5.00 2 -B1Z sp2_sp2_54 C4 C5 C6 C7 180.000 5.00 2 -B1Z sp2_sp2_55 C35 C5 C6 N22 180.000 5.00 2 -B1Z sp2_sp2_56 C35 C5 C6 C7 0.000 5.00 2 -B1Z sp2_sp2_57 C5 C6 N22 CO 0.000 5.00 2 -B1Z sp2_sp2_58 C5 C6 N22 C9 180.000 5.00 2 -B1Z sp2_sp2_59 C7 C6 N22 CO 180.000 5.00 2 -B1Z sp2_sp2_60 C7 C6 N22 C9 0.000 5.00 2 -B1Z P_sp2_sp2_55 N7A C8A N9A C4D 0.000 10.00 2 -B1Z P_sp2_sp2_56 N7A C8A N9A C1A 180.000 10.00 2 -B1Z P_sp2_sp2_57 H8A C8A N9A C4D 180.000 10.00 2 -B1Z P_sp2_sp2_58 H8A C8A N9A C1A 0.000 10.00 2 -B1Z sp2_sp3_43 N22 C6 C7 C8 0.000 10.00 6 -B1Z sp2_sp3_44 N22 C6 C7 C36 120.000 10.00 6 -B1Z sp2_sp3_45 N22 C6 C7 C37 -120.000 10.00 6 -B1Z sp2_sp3_46 C5 C6 C7 C8 180.000 10.00 6 -B1Z sp2_sp3_47 C5 C6 C7 C36 -60.000 10.00 6 -B1Z sp2_sp3_48 C5 C6 C7 C37 60.000 10.00 6 -B1Z sp3_sp3_115 C6 C7 C8 C9 -60.000 10.00 3 -B1Z sp3_sp3_116 C6 C7 C8 C41 60.000 10.00 3 -B1Z sp3_sp3_117 C6 C7 C8 H8 180.000 10.00 3 -B1Z sp3_sp3_118 C36 C7 C8 C9 180.000 10.00 3 -B1Z sp3_sp3_119 C36 C7 C8 C41 -60.000 10.00 3 -B1Z sp3_sp3_120 C36 C7 C8 H8 60.000 10.00 3 -B1Z sp3_sp3_121 C37 C7 C8 C9 60.000 10.00 3 -B1Z sp3_sp3_122 C37 C7 C8 C41 180.000 10.00 3 -B1Z sp3_sp3_123 C37 C7 C8 H8 -60.000 10.00 3 -B1Z sp2_sp3_49 N22 C9 C8 C7 0.000 10.00 6 -B1Z sp2_sp3_50 N22 C9 C8 H8 120.000 10.00 6 -B1Z sp2_sp3_51 N22 C9 C8 C41 -120.000 10.00 6 -B1Z sp2_sp3_52 C10 C9 C8 C7 180.000 10.00 6 -B1Z sp2_sp3_53 C10 C9 C8 H8 -60.000 10.00 6 -B1Z sp2_sp3_54 C10 C9 C8 C41 60.000 10.00 6 -B1Z sp2_sp2_61 C8 C9 N22 C6 0.000 5.00 2 -B1Z sp2_sp2_62 C8 C9 N22 CO 180.000 5.00 2 -B1Z sp2_sp2_63 C10 C9 N22 C6 180.000 5.00 2 -B1Z sp2_sp2_64 C10 C9 N22 CO 0.000 5.00 2 -B1Z sp3_sp3_124 O3P P O2P C3R 180.000 10.00 3 -B1Z sp3_sp3_125 O4P P O2P C3R -60.000 10.00 3 -B1Z sp3_sp3_126 O5P P O2P C3R 60.000 10.00 3 -B1Z sp3_sp3_127 O2P P O3P C2P 180.000 10.00 3 -B1Z sp3_sp3_128 O4P P O3P C2P -60.000 10.00 3 -B1Z sp3_sp3_129 O5P P O3P C2P 60.000 10.00 3 -B1Z sp3_sp3_130 O2P P O4P H102 180.000 10.00 3 -B1Z sp3_sp3_131 O3P P O4P H102 -60.000 10.00 3 -B1Z sp3_sp3_132 O5P P O4P H102 60.000 10.00 3 -B1Z other_tor_9 N21 CO N3B C2B 90.000 10.00 1 -B1Z other_tor_10 N21 CO N3B C9B -90.000 10.00 1 -B1Z sp3_sp3_133 C2 C1 C20 H20 180.000 10.00 3 -B1Z sp3_sp3_134 C2 C1 C20 H20A -60.000 10.00 3 -B1Z sp3_sp3_135 C2 C1 C20 H20B 60.000 10.00 3 -B1Z sp3_sp3_136 C19 C1 C20 H20 60.000 10.00 3 -B1Z sp3_sp3_137 C19 C1 C20 H20A 180.000 10.00 3 -B1Z sp3_sp3_138 C19 C1 C20 H20B -60.000 10.00 3 -B1Z sp3_sp3_139 N21 C1 C20 H20 -60.000 10.00 3 -B1Z sp3_sp3_140 N21 C1 C20 H20A 60.000 10.00 3 -B1Z sp3_sp3_141 N21 C1 C20 H20B 180.000 10.00 3 -B1Z sp3_sp3_142 C1 C2 C25 H25 180.000 10.00 3 -B1Z sp3_sp3_143 C1 C2 C25 H25A -60.000 10.00 3 -B1Z sp3_sp3_144 C1 C2 C25 H25B 60.000 10.00 3 -B1Z sp3_sp3_145 C3 C2 C25 H25 60.000 10.00 3 -B1Z sp3_sp3_146 C3 C2 C25 H25A 180.000 10.00 3 -B1Z sp3_sp3_147 C3 C2 C25 H25B -60.000 10.00 3 -B1Z sp3_sp3_148 C26 C2 C25 H25 -60.000 10.00 3 -B1Z sp3_sp3_149 C26 C2 C25 H25A 60.000 10.00 3 -B1Z sp3_sp3_150 C26 C2 C25 H25B 180.000 10.00 3 -B1Z sp3_sp3_151 C1 C2 C26 C27 180.000 10.00 3 -B1Z sp3_sp3_152 C1 C2 C26 H26 -60.000 10.00 3 -B1Z sp3_sp3_153 C1 C2 C26 H26A 60.000 10.00 3 -B1Z sp3_sp3_154 C3 C2 C26 C27 60.000 10.00 3 -B1Z sp3_sp3_155 C3 C2 C26 H26 180.000 10.00 3 -B1Z sp3_sp3_156 C3 C2 C26 H26A -60.000 10.00 3 -B1Z sp3_sp3_157 C25 C2 C26 C27 -60.000 10.00 3 -B1Z sp3_sp3_158 C25 C2 C26 H26 60.000 10.00 3 -B1Z sp3_sp3_159 C25 C2 C26 H26A 180.000 10.00 3 -B1Z sp3_sp3_160 C2 C3 C30 C31 180.000 10.00 3 -B1Z sp3_sp3_161 C2 C3 C30 H30 -60.000 10.00 3 -B1Z sp3_sp3_162 C2 C3 C30 H30A 60.000 10.00 3 -B1Z sp3_sp3_163 C4 C3 C30 C31 60.000 10.00 3 -B1Z sp3_sp3_164 C4 C3 C30 H30 180.000 10.00 3 -B1Z sp3_sp3_165 C4 C3 C30 H30A -60.000 10.00 3 -B1Z sp3_sp3_166 H3 C3 C30 C31 -60.000 10.00 3 -B1Z sp3_sp3_167 H3 C3 C30 H30 60.000 10.00 3 -B1Z sp3_sp3_168 H3 C3 C30 H30A 180.000 10.00 3 -B1Z sp2_sp3_55 C4 C5 C35 H35 150.000 10.00 6 -B1Z sp2_sp3_56 C4 C5 C35 H35A -90.000 10.00 6 -B1Z sp2_sp3_57 C4 C5 C35 H35B 30.000 10.00 6 -B1Z sp2_sp3_58 C6 C5 C35 H35 -30.000 10.00 6 -B1Z sp2_sp3_59 C6 C5 C35 H35A 90.000 10.00 6 -B1Z sp2_sp3_60 C6 C5 C35 H35B -150.000 10.00 6 -B1Z sp3_sp3_169 H36 C36 C7 C6 180.000 10.00 3 -B1Z sp3_sp3_170 H36 C36 C7 C8 -60.000 10.00 3 -B1Z sp3_sp3_171 H36 C36 C7 C37 60.000 10.00 3 -B1Z sp3_sp3_172 H36A C36 C7 C6 60.000 10.00 3 -B1Z sp3_sp3_173 H36A C36 C7 C8 180.000 10.00 3 -B1Z sp3_sp3_174 H36A C36 C7 C37 -60.000 10.00 3 -B1Z sp3_sp3_175 H36B C36 C7 C6 -60.000 10.00 3 -B1Z sp3_sp3_176 H36B C36 C7 C8 60.000 10.00 3 -B1Z sp3_sp3_177 H36B C36 C7 C37 180.000 10.00 3 -B1Z sp3_sp3_178 C38 C37 C7 C6 180.000 10.00 3 -B1Z sp3_sp3_179 C38 C37 C7 C8 -60.000 10.00 3 -B1Z sp3_sp3_180 C38 C37 C7 C36 60.000 10.00 3 -B1Z sp3_sp3_181 H37 C37 C7 C6 60.000 10.00 3 -B1Z sp3_sp3_182 H37 C37 C7 C8 180.000 10.00 3 -B1Z sp3_sp3_183 H37 C37 C7 C36 -60.000 10.00 3 -B1Z sp3_sp3_184 H37A C37 C7 C6 -60.000 10.00 3 -B1Z sp3_sp3_185 H37A C37 C7 C8 60.000 10.00 3 -B1Z sp3_sp3_186 H37A C37 C7 C36 180.000 10.00 3 -B1Z sp3_sp3_187 C42 C41 C8 C7 180.000 10.00 3 -B1Z sp3_sp3_188 C42 C41 C8 C9 -60.000 10.00 3 -B1Z sp3_sp3_189 C42 C41 C8 H8 60.000 10.00 3 -B1Z sp3_sp3_190 H41 C41 C8 C7 60.000 10.00 3 -B1Z sp3_sp3_191 H41 C41 C8 C9 180.000 10.00 3 -B1Z sp3_sp3_192 H41 C41 C8 H8 -60.000 10.00 3 -B1Z sp3_sp3_193 H41A C41 C8 C7 -60.000 10.00 3 -B1Z sp3_sp3_194 H41A C41 C8 C9 60.000 10.00 3 -B1Z sp3_sp3_195 H41A C41 C8 H8 180.000 10.00 3 -B1Z sp2_sp3_61 C4B C5B C0B H0B 150.000 10.00 6 -B1Z sp2_sp3_62 C4B C5B C0B H0BA -90.000 10.00 6 -B1Z sp2_sp3_63 C4B C5B C0B H0BB 30.000 10.00 6 -B1Z sp2_sp3_64 C6B C5B C0B H0B -30.000 10.00 6 -B1Z sp2_sp3_65 C6B C5B C0B H0BA 90.000 10.00 6 -B1Z sp2_sp3_66 C6B C5B C0B H0BB -150.000 10.00 6 -B1Z sp3_sp3_196 C11 C12 C46 H46 180.000 10.00 3 -B1Z sp3_sp3_197 C11 C12 C46 H46A -60.000 10.00 3 -B1Z sp3_sp3_198 C11 C12 C46 H46B 60.000 10.00 3 -B1Z sp3_sp3_199 C13 C12 C46 H46 60.000 10.00 3 -B1Z sp3_sp3_200 C13 C12 C46 H46A 180.000 10.00 3 -B1Z sp3_sp3_201 C13 C12 C46 H46B -60.000 10.00 3 -B1Z sp3_sp3_202 C47 C12 C46 H46 -60.000 10.00 3 -B1Z sp3_sp3_203 C47 C12 C46 H46A 60.000 10.00 3 -B1Z sp3_sp3_204 C47 C12 C46 H46B 180.000 10.00 3 -B1Z sp3_sp3_205 C11 C12 C47 H47 180.000 10.00 3 -B1Z sp3_sp3_206 C11 C12 C47 H47A -60.000 10.00 3 -B1Z sp3_sp3_207 C11 C12 C47 H47B 60.000 10.00 3 -B1Z sp3_sp3_208 C13 C12 C47 H47 60.000 10.00 3 -B1Z sp3_sp3_209 C13 C12 C47 H47A 180.000 10.00 3 -B1Z sp3_sp3_210 C13 C12 C47 H47B -60.000 10.00 3 -B1Z sp3_sp3_211 C46 C12 C47 H47 -60.000 10.00 3 -B1Z sp3_sp3_212 C46 C12 C47 H47A 60.000 10.00 3 -B1Z sp3_sp3_213 C46 C12 C47 H47B 180.000 10.00 3 -B1Z sp3_sp3_214 C12 C13 C48 C49 180.000 10.00 3 -B1Z sp3_sp3_215 C12 C13 C48 H48 -60.000 10.00 3 -B1Z sp3_sp3_216 C12 C13 C48 H48A 60.000 10.00 3 -B1Z sp3_sp3_217 C14 C13 C48 C49 60.000 10.00 3 -B1Z sp3_sp3_218 C14 C13 C48 H48 180.000 10.00 3 -B1Z sp3_sp3_219 C14 C13 C48 H48A -60.000 10.00 3 -B1Z sp3_sp3_220 H13 C13 C48 C49 -60.000 10.00 3 -B1Z sp3_sp3_221 H13 C13 C48 H48 60.000 10.00 3 -B1Z sp3_sp3_222 H13 C13 C48 H48A 180.000 10.00 3 -B1Z sp2_sp3_67 C14 C15 C53 H53 150.000 10.00 6 -B1Z sp2_sp3_68 C14 C15 C53 H53A -90.000 10.00 6 -B1Z sp2_sp3_69 C14 C15 C53 H53B 30.000 10.00 6 -B1Z sp2_sp3_70 C16 C15 C53 H53 -30.000 10.00 6 -B1Z sp2_sp3_71 C16 C15 C53 H53A 90.000 10.00 6 -B1Z sp2_sp3_72 C16 C15 C53 H53B -150.000 10.00 6 -B1Z sp3_sp3_223 C16 C17 C54 H54 180.000 10.00 3 -B1Z sp3_sp3_224 C16 C17 C54 H54A -60.000 10.00 3 -B1Z sp3_sp3_225 C16 C17 C54 H54B 60.000 10.00 3 -B1Z sp3_sp3_226 C18 C17 C54 H54 60.000 10.00 3 -B1Z sp3_sp3_227 C18 C17 C54 H54A 180.000 10.00 3 -B1Z sp3_sp3_228 C18 C17 C54 H54B -60.000 10.00 3 -B1Z sp3_sp3_229 C55 C17 C54 H54 -60.000 10.00 3 -B1Z sp3_sp3_230 C55 C17 C54 H54A 60.000 10.00 3 -B1Z sp3_sp3_231 C55 C17 C54 H54B 180.000 10.00 3 -B1Z sp3_sp3_232 C16 C17 C55 C56 180.000 10.00 3 -B1Z sp3_sp3_233 C16 C17 C55 H55 -60.000 10.00 3 -B1Z sp3_sp3_234 C16 C17 C55 H55A 60.000 10.00 3 -B1Z sp3_sp3_235 C18 C17 C55 C56 60.000 10.00 3 -B1Z sp3_sp3_236 C18 C17 C55 H55 180.000 10.00 3 -B1Z sp3_sp3_237 C18 C17 C55 H55A -60.000 10.00 3 -B1Z sp3_sp3_238 C54 C17 C55 C56 -60.000 10.00 3 -B1Z sp3_sp3_239 C54 C17 C55 H55 60.000 10.00 3 -B1Z sp3_sp3_240 C54 C17 C55 H55A 180.000 10.00 3 -B1Z sp3_sp3_241 C17 C18 C60 C61 180.000 10.00 3 -B1Z sp3_sp3_242 C17 C18 C60 H60 -60.000 10.00 3 -B1Z sp3_sp3_243 C17 C18 C60 H60A 60.000 10.00 3 -B1Z sp3_sp3_244 C19 C18 C60 C61 60.000 10.00 3 -B1Z sp3_sp3_245 C19 C18 C60 H60 180.000 10.00 3 -B1Z sp3_sp3_246 C19 C18 C60 H60A -60.000 10.00 3 -B1Z sp3_sp3_247 H18 C18 C60 C61 -60.000 10.00 3 -B1Z sp3_sp3_248 H18 C18 C60 H60 60.000 10.00 3 -B1Z sp3_sp3_249 H18 C18 C60 H60A 180.000 10.00 3 -B1Z sp3_sp3_250 C2A C1A O6A C4A 60.000 10.00 3 -B1Z sp3_sp3_251 N9A C1A O6A C4A 180.000 10.00 3 -B1Z sp3_sp3_252 H1A C1A O6A C4A -60.000 10.00 3 -B1Z sp2_sp3_73 C4D N9A C1A H1A 150.000 10.00 6 -B1Z sp2_sp3_74 C4D N9A C1A C2A -90.000 10.00 6 -B1Z sp2_sp3_75 C4D N9A C1A O6A 30.000 10.00 6 -B1Z sp2_sp3_76 C8A N9A C1A H1A -30.000 10.00 6 -B1Z sp2_sp3_77 C8A N9A C1A C2A 90.000 10.00 6 -B1Z sp2_sp3_78 C8A N9A C1A O6A -150.000 10.00 6 -B1Z sp2_sp3_79 C5B C6B C1B H1B 150.000 10.00 6 -B1Z sp2_sp3_80 C5B C6B C1B H1BA -90.000 10.00 6 -B1Z sp2_sp3_81 C5B C6B C1B H1BB 30.000 10.00 6 -B1Z sp2_sp3_82 C7B C6B C1B H1B -30.000 10.00 6 -B1Z sp2_sp3_83 C7B C6B C1B H1BA 90.000 10.00 6 -B1Z sp2_sp3_84 C7B C6B C1B H1BB -150.000 10.00 6 -B1Z sp2_sp3_85 C2B N1B C1R H1R 150.000 10.00 6 -B1Z sp2_sp3_86 C2B N1B C1R C2R -90.000 10.00 6 -B1Z sp2_sp3_87 C2B N1B C1R O6R 30.000 10.00 6 -B1Z sp2_sp3_88 C8B N1B C1R H1R -30.000 10.00 6 -B1Z sp2_sp3_89 C8B N1B C1R C2R 90.000 10.00 6 -B1Z sp2_sp3_90 C8B N1B C1R O6R -150.000 10.00 6 -B1Z sp3_sp3_253 N59 C1P C2P C3P 180.000 10.00 3 -B1Z sp3_sp3_254 N59 C1P C2P O3P -60.000 10.00 3 -B1Z sp3_sp3_255 N59 C1P C2P H2P 60.000 10.00 3 -B1Z sp3_sp3_256 H1P C1P C2P C3P 60.000 10.00 3 -B1Z sp3_sp3_257 H1P C1P C2P O3P 180.000 10.00 3 -B1Z sp3_sp3_258 H1P C1P C2P H2P -60.000 10.00 3 -B1Z sp3_sp3_259 H1PA C1P C2P C3P -60.000 10.00 3 -B1Z sp3_sp3_260 H1PA C1P C2P O3P 60.000 10.00 3 -B1Z sp3_sp3_261 H1PA C1P C2P H2P 180.000 10.00 3 -B1Z sp2_sp3_91 C57 N59 C1P H1P 0.000 10.00 6 -B1Z sp2_sp3_92 C57 N59 C1P C2P 120.000 10.00 6 -B1Z sp2_sp3_93 C57 N59 C1P H1PA -120.000 10.00 6 -B1Z sp2_sp3_94 HN59 N59 C1P H1P 180.000 10.00 6 -B1Z sp2_sp3_95 HN59 N59 C1P C2P -60.000 10.00 6 -B1Z sp2_sp3_96 HN59 N59 C1P H1PA 60.000 10.00 6 -B1Z sp3_sp3_262 C2R C1R O6R C4R 60.000 10.00 3 -B1Z sp3_sp3_263 N1B C1R O6R C4R 180.000 10.00 3 -B1Z sp3_sp3_264 H1R C1R O6R C4R -60.000 10.00 3 -B1Z sp2_sp3_97 O28 C27 C26 H26 0.000 10.00 6 -B1Z sp2_sp3_98 O28 C27 C26 C2 120.000 10.00 6 -B1Z sp2_sp3_99 O28 C27 C26 H26A -120.000 10.00 6 -B1Z sp2_sp3_100 N29 C27 C26 H26 180.000 10.00 6 -B1Z sp2_sp3_101 N29 C27 C26 C2 -60.000 10.00 6 -B1Z sp2_sp3_102 N29 C27 C26 H26A 60.000 10.00 6 -B1Z sp2_sp2_69 C26 C27 N29 HN29 180.000 5.00 2 -B1Z sp2_sp2_70 C26 C27 N29 HN2A 0.000 5.00 2 -B1Z sp2_sp2_71 O28 C27 N29 HN29 0.000 5.00 2 -B1Z sp2_sp2_72 O28 C27 N29 HN2A 180.000 5.00 2 -B1Z sp3_sp3_265 C1A C2A O7A HO7A 180.000 10.00 3 -B1Z sp3_sp3_266 C3A C2A O7A HO7A -60.000 10.00 3 -B1Z sp3_sp3_267 H2A C2A O7A HO7A 60.000 10.00 3 -B1Z sp3_sp3_268 C1P C2P C3P H3P 180.000 10.00 3 -B1Z sp3_sp3_269 C1P C2P C3P H3PA -60.000 10.00 3 -B1Z sp3_sp3_270 C1P C2P C3P H3PB 60.000 10.00 3 -B1Z sp3_sp3_271 O3P C2P C3P H3P 60.000 10.00 3 -B1Z sp3_sp3_272 O3P C2P C3P H3PA 180.000 10.00 3 -B1Z sp3_sp3_273 O3P C2P C3P H3PB -60.000 10.00 3 -B1Z sp3_sp3_274 H2P C2P C3P H3P -60.000 10.00 3 -B1Z sp3_sp3_275 H2P C2P C3P H3PA 60.000 10.00 3 -B1Z sp3_sp3_276 H2P C2P C3P H3PB 180.000 10.00 3 -B1Z sp3_sp3_277 C1P C2P O3P P 180.000 10.00 3 -B1Z sp3_sp3_278 C3P C2P O3P P -60.000 10.00 3 -B1Z sp3_sp3_279 H2P C2P O3P P 60.000 10.00 3 -B1Z sp3_sp3_280 C2R C3R O2P P 180.000 10.00 3 -B1Z sp3_sp3_281 C4R C3R O2P P -60.000 10.00 3 -B1Z sp3_sp3_282 H3R C3R O2P P 60.000 10.00 3 -B1Z sp3_sp3_283 C1R C2R O7R HO7R 180.000 10.00 3 -B1Z sp3_sp3_284 C3R C2R O7R HO7R -60.000 10.00 3 -B1Z sp3_sp3_285 H2R C2R O7R HO7R 60.000 10.00 3 -B1Z sp3_sp3_286 C3 C30 C31 C32 180.000 10.00 3 -B1Z sp3_sp3_287 C3 C30 C31 H31 -60.000 10.00 3 -B1Z sp3_sp3_288 C3 C30 C31 H31A 60.000 10.00 3 -B1Z sp3_sp3_289 H30 C30 C31 C32 60.000 10.00 3 -B1Z sp3_sp3_290 H30 C30 C31 H31 180.000 10.00 3 -B1Z sp3_sp3_291 H30 C30 C31 H31A -60.000 10.00 3 -B1Z sp3_sp3_292 H30A C30 C31 C32 -60.000 10.00 3 -B1Z sp3_sp3_293 H30A C30 C31 H31 60.000 10.00 3 -B1Z sp3_sp3_294 H30A C30 C31 H31A 180.000 10.00 3 -B1Z sp2_sp3_103 O33 C32 C31 H31 0.000 10.00 6 -B1Z sp2_sp3_104 O33 C32 C31 C30 120.000 10.00 6 -B1Z sp2_sp3_105 O33 C32 C31 H31A -120.000 10.00 6 -B1Z sp2_sp3_106 N34 C32 C31 H31 180.000 10.00 6 -B1Z sp2_sp3_107 N34 C32 C31 C30 -60.000 10.00 6 -B1Z sp2_sp3_108 N34 C32 C31 H31A 60.000 10.00 6 -B1Z sp2_sp2_73 C31 C32 N34 HN34 180.000 5.00 2 -B1Z sp2_sp2_74 C31 C32 N34 HN3A 0.000 5.00 2 -B1Z sp2_sp2_75 O33 C32 N34 HN34 0.000 5.00 2 -B1Z sp2_sp2_76 O33 C32 N34 HN3A 180.000 5.00 2 -B1Z sp2_sp3_109 O39 C38 C37 H37 0.000 10.00 6 -B1Z sp2_sp3_110 O39 C38 C37 C7 120.000 10.00 6 -B1Z sp2_sp3_111 O39 C38 C37 H37A -120.000 10.00 6 -B1Z sp2_sp3_112 N40 C38 C37 H37 180.000 10.00 6 -B1Z sp2_sp3_113 N40 C38 C37 C7 -60.000 10.00 6 -B1Z sp2_sp3_114 N40 C38 C37 H37A 60.000 10.00 6 -B1Z sp2_sp2_77 C37 C38 N40 HN40 180.000 5.00 2 -B1Z sp2_sp2_78 C37 C38 N40 HN4A 0.000 5.00 2 -B1Z sp2_sp2_79 O39 C38 N40 HN40 0.000 5.00 2 -B1Z sp2_sp2_80 O39 C38 N40 HN4A 180.000 5.00 2 -B1Z sp3_sp3_295 C2A C3A O8A HO8A 180.000 10.00 3 -B1Z sp3_sp3_296 C4A C3A O8A HO8A -60.000 10.00 3 -B1Z sp3_sp3_297 H3A C3A O8A HO8A 60.000 10.00 3 -B1Z sp3_sp3_298 C8 C41 C42 C43 180.000 10.00 3 -B1Z sp3_sp3_299 C8 C41 C42 H42 -60.000 10.00 3 -B1Z sp3_sp3_300 C8 C41 C42 H42A 60.000 10.00 3 -B1Z sp3_sp3_301 H41 C41 C42 C43 60.000 10.00 3 -B1Z sp3_sp3_302 H41 C41 C42 H42 180.000 10.00 3 -B1Z sp3_sp3_303 H41 C41 C42 H42A -60.000 10.00 3 -B1Z sp3_sp3_304 H41A C41 C42 C43 -60.000 10.00 3 -B1Z sp3_sp3_305 H41A C41 C42 H42 60.000 10.00 3 -B1Z sp3_sp3_306 H41A C41 C42 H42A 180.000 10.00 3 -B1Z sp2_sp3_115 O44 C43 C42 H42 0.000 10.00 6 -B1Z sp2_sp3_116 O44 C43 C42 C41 120.000 10.00 6 -B1Z sp2_sp3_117 O44 C43 C42 H42A -120.000 10.00 6 -B1Z sp2_sp3_118 N45 C43 C42 H42 180.000 10.00 6 -B1Z sp2_sp3_119 N45 C43 C42 C41 -60.000 10.00 6 -B1Z sp2_sp3_120 N45 C43 C42 H42A 60.000 10.00 6 -B1Z sp2_sp2_81 C42 C43 N45 HN45 180.000 5.00 2 -B1Z sp2_sp2_82 C42 C43 N45 HN4B 0.000 5.00 2 -B1Z sp2_sp2_83 O44 C43 N45 HN45 0.000 5.00 2 -B1Z sp2_sp2_84 O44 C43 N45 HN4B 180.000 5.00 2 -B1Z sp3_sp3_307 C13 C48 C49 C50 180.000 10.00 3 -B1Z sp3_sp3_308 C13 C48 C49 H49 -60.000 10.00 3 -B1Z sp3_sp3_309 C13 C48 C49 H49A 60.000 10.00 3 -B1Z sp3_sp3_310 H48 C48 C49 C50 60.000 10.00 3 -B1Z sp3_sp3_311 H48 C48 C49 H49 180.000 10.00 3 -B1Z sp3_sp3_312 H48 C48 C49 H49A -60.000 10.00 3 -B1Z sp3_sp3_313 H48A C48 C49 C50 -60.000 10.00 3 -B1Z sp3_sp3_314 H48A C48 C49 H49 60.000 10.00 3 -B1Z sp3_sp3_315 H48A C48 C49 H49A 180.000 10.00 3 -B1Z sp2_sp3_121 O51 C50 C49 H49 0.000 10.00 6 -B1Z sp2_sp3_122 O51 C50 C49 C48 120.000 10.00 6 -B1Z sp2_sp3_123 O51 C50 C49 H49A -120.000 10.00 6 -B1Z sp2_sp3_124 N52 C50 C49 H49 180.000 10.00 6 -B1Z sp2_sp3_125 N52 C50 C49 C48 -60.000 10.00 6 -B1Z sp2_sp3_126 N52 C50 C49 H49A 60.000 10.00 6 -B1Z sp2_sp3_127 CO C5A C4A H4A 0.000 10.00 6 -B1Z sp2_sp3_128 CO C5A C4A C3A 120.000 10.00 6 -B1Z sp2_sp3_129 CO C5A C4A O6A -120.000 10.00 6 -B1Z sp2_sp3_130 H5AA C5A C4A H4A 180.000 10.00 6 -B1Z sp2_sp3_131 H5AA C5A C4A C3A -60.000 10.00 6 -B1Z sp2_sp3_132 H5AA C5A C4A O6A 60.000 10.00 6 -B1Z sp2_sp3_133 H5AB C5A C4A H4A 0.000 10.00 6 -B1Z sp2_sp3_134 H5AB C5A C4A C3A 0.000 10.00 6 -B1Z sp2_sp3_135 H5AB C5A C4A O6A 0.000 10.00 6 -B1Z sp3_sp3_316 C3R C4R C5R O8R 180.000 10.00 3 -B1Z sp3_sp3_317 C3R C4R C5R H5R -60.000 10.00 3 -B1Z sp3_sp3_318 C3R C4R C5R H5RA 60.000 10.00 3 -B1Z sp3_sp3_319 O6R C4R C5R O8R 60.000 10.00 3 -B1Z sp3_sp3_320 O6R C4R C5R H5R 180.000 10.00 3 -B1Z sp3_sp3_321 O6R C4R C5R H5RA -60.000 10.00 3 -B1Z sp3_sp3_322 H4R C4R C5R O8R -60.000 10.00 3 -B1Z sp3_sp3_323 H4R C4R C5R H5R 60.000 10.00 3 -B1Z sp3_sp3_324 H4R C4R C5R H5RA 180.000 10.00 3 -B1Z sp2_sp2_85 C49 C50 N52 HN52 180.000 5.00 2 -B1Z sp2_sp2_86 C49 C50 N52 HN5A 0.000 5.00 2 -B1Z sp2_sp2_87 O51 C50 N52 HN52 0.000 5.00 2 -B1Z sp2_sp2_88 O51 C50 N52 HN5A 180.000 5.00 2 -B1Z sp3_sp3_325 C17 C55 C56 C57 180.000 10.00 3 -B1Z sp3_sp3_326 C17 C55 C56 H56 -60.000 10.00 3 -B1Z sp3_sp3_327 C17 C55 C56 H56A 60.000 10.00 3 -B1Z sp3_sp3_328 H55 C55 C56 C57 60.000 10.00 3 -B1Z sp3_sp3_329 H55 C55 C56 H56 180.000 10.00 3 -B1Z sp3_sp3_330 H55 C55 C56 H56A -60.000 10.00 3 -B1Z sp3_sp3_331 H55A C55 C56 C57 -60.000 10.00 3 -B1Z sp3_sp3_332 H55A C55 C56 H56 60.000 10.00 3 -B1Z sp3_sp3_333 H55A C55 C56 H56A 180.000 10.00 3 -B1Z sp2_sp3_136 O58 C57 C56 H56 0.000 10.00 6 -B1Z sp2_sp3_137 O58 C57 C56 C55 120.000 10.00 6 -B1Z sp2_sp3_138 O58 C57 C56 H56A -120.000 10.00 6 -B1Z sp2_sp3_139 N59 C57 C56 H56 180.000 10.00 6 -B1Z sp2_sp3_140 N59 C57 C56 C55 -60.000 10.00 6 -B1Z sp2_sp3_141 N59 C57 C56 H56A 60.000 10.00 6 -B1Z sp2_sp2_89 C56 C57 N59 C1P 180.000 5.00 2 -B1Z sp2_sp2_90 C56 C57 N59 HN59 0.000 5.00 2 -B1Z sp2_sp2_91 O58 C57 N59 C1P 0.000 5.00 2 -B1Z sp2_sp2_92 O58 C57 N59 HN59 180.000 5.00 2 -B1Z sp3_sp3_334 C4R C5R O8R HO8R 180.000 10.00 3 -B1Z sp3_sp3_335 H5R C5R O8R HO8R -60.000 10.00 3 -B1Z sp3_sp3_336 H5RA C5R O8R HO8R 60.000 10.00 3 -B1Z sp2_sp3_142 O62 C61 C60 H60 0.000 10.00 6 -B1Z sp2_sp3_143 O62 C61 C60 C18 120.000 10.00 6 -B1Z sp2_sp3_144 O62 C61 C60 H60A -120.000 10.00 6 -B1Z sp2_sp3_145 N63 C61 C60 H60 180.000 10.00 6 -B1Z sp2_sp3_146 N63 C61 C60 C18 -60.000 10.00 6 -B1Z sp2_sp3_147 N63 C61 C60 H60A 60.000 10.00 6 -B1Z sp2_sp2_93 C60 C61 N63 HN63 180.000 5.00 2 -B1Z sp2_sp2_94 C60 C61 N63 HN6A 0.000 5.00 2 -B1Z sp2_sp2_95 O62 C61 N63 HN63 0.000 5.00 2 -B1Z sp2_sp2_96 O62 C61 N63 HN6A 180.000 5.00 2 +B1Z sp3_sp3_116 C3R O2P P O3P -60.000 10.0 3 +B1Z sp3_sp3_118 C2P O3P P O2P 180.000 10.0 3 +B1Z const_43 C6B C7B C8B C9B 0.000 0.0 1 +B1Z const_46 H7B C7B C8B N1B 0.000 0.0 1 +B1Z const_51 N7A C8A N9A C4D 0.000 0.0 1 +B1Z const_54 H8A C8A N9A C1A 0.000 0.0 1 +B1Z const_13 N1B C8B C9B N3B 0.000 0.0 1 +B1Z const_16 C7B C8B C9B C4B 0.000 0.0 1 +B1Z sp2_sp2_71 C5E C6A N0A HN0A 180.000 5.0 2 +B1Z sp2_sp2_74 N1A C6A N0A HN0B 180.000 5.0 2 +B1Z sp2_sp3_49 C4B C5B C0B H0B 150.000 20.0 6 +B1Z sp2_sp2_75 C9 C10 C11 C12 180.000 5.0 2 +B1Z sp2_sp2_78 H10 C10 C11 N23 180.000 5.0 2 +B1Z sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +B1Z sp2_sp2_79 C12 C11 N23 C14 0.000 5.0 1 +B1Z sp3_sp3_5 C46 C12 C13 C48 -60.000 10.0 3 +B1Z sp3_sp3_199 C47 C12 C46 H46 -60.000 10.0 3 +B1Z sp3_sp3_208 C46 C12 C47 H47 -60.000 10.0 3 +B1Z sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +B1Z sp3_sp3_211 C12 C13 C48 C49 180.000 10.0 3 +B1Z sp2_sp2_81 C13 C14 C15 C16 180.000 5.0 2 +B1Z sp2_sp2_84 N23 C14 C15 C53 180.000 5.0 2 +B1Z sp2_sp2_1 C13 C14 N23 C11 0.000 5.0 1 +B1Z sp2_sp2_85 C53 C15 C16 C17 180.000 5.0 2 +B1Z sp2_sp2_88 C14 C15 C16 N24 180.000 5.0 2 +B1Z sp2_sp3_55 C14 C15 C53 H53 0.000 20.0 6 +B1Z sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +B1Z sp2_sp2_89 C17 C16 N24 C19 0.000 5.0 1 +B1Z sp3_sp3_14 C54 C17 C18 C60 -60.000 10.0 3 +B1Z sp3_sp3_226 C55 C17 C54 H54 -60.000 10.0 3 +B1Z sp3_sp3_235 C54 C17 C55 C56 -60.000 10.0 3 +B1Z sp3_sp3_65 C20 C1 C2 C25 -60.000 10.0 3 +B1Z sp3_sp3_124 C20 C1 C19 C18 60.000 10.0 3 +B1Z sp3_sp3_130 C2 C1 C20 H20 180.000 10.0 3 +B1Z sp2_sp3_42 C4 N21 C1 C20 -120.000 20.0 6 +B1Z sp3_sp3_23 C60 C18 C19 C1 60.000 10.0 3 +B1Z sp3_sp3_238 C17 C18 C60 C61 180.000 10.0 3 +B1Z sp2_sp3_20 C16 N24 C19 C1 120.000 20.0 6 +B1Z sp2_sp3_61 C4D N9A C1A C2A 150.000 20.0 6 +B1Z sp3_sp3_29 O6A C1A C2A O7A 180.000 10.0 3 +B1Z sp3_sp3_247 C2A C1A O6A C4A 180.000 10.0 3 +B1Z const_17 N3A C2C N1A C6A 0.000 0.0 1 +B1Z const_91 C5E C6A N1A C2C 0.000 0.0 1 +B1Z sp2_sp3_67 C5B C6B C1B H1B 150.000 20.0 6 +B1Z const_93 C9B C8B N1B C2B 0.000 0.0 1 +B1Z const_96 C7B C8B N1B C1R 0.000 0.0 1 +B1Z sp2_sp3_73 C2B N1B C1R C2R 150.000 20.0 6 +B1Z const_sp2_sp2_5 N3B C2B N1B C8B 0.000 0.0 1 +B1Z const_sp2_sp2_8 H2B C2B N1B C1R 0.000 0.0 1 +B1Z sp3_sp3_250 N59 C1P C2P C3P 180.000 10.0 3 +B1Z sp2_sp3_80 C57 N59 C1P C2P 120.000 20.0 6 +B1Z sp3_sp3_80 N1B C1R C2R O7R 60.000 10.0 3 +B1Z sp3_sp3_260 N1B C1R O6R C4R 60.000 10.0 3 +B1Z sp3_sp3_71 C25 C2 C3 C30 -60.000 10.0 3 +B1Z sp3_sp3_145 C26 C2 C25 H25 -60.000 10.0 3 +B1Z sp3_sp3_154 C25 C2 C26 C27 -60.000 10.0 3 +B1Z sp2_sp3_86 O28 C27 C26 C2 120.000 20.0 6 +B1Z sp2_sp2_97 C26 C27 N29 HN29 180.000 5.0 2 +B1Z sp2_sp2_100 O28 C27 N29 HN2A 180.000 5.0 2 +B1Z sp3_sp3_41 O7A C2A C3A O8A -60.000 10.0 3 +B1Z sp3_sp3_262 C1A C2A O7A HO7A 180.000 10.0 3 +B1Z const_sp2_sp2_9 N1B C2B N3B C9B 0.000 0.0 1 +B1Z sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 +B1Z sp3_sp3_157 C2 C3 C30 C31 180.000 10.0 3 +B1Z const_19 N1A C2C N3A C4D 0.000 0.0 1 +B1Z sp3_sp3_265 C1P C2P C3P H3P 180.000 10.0 3 +B1Z sp3_sp3_274 C1P C2P O3P P 180.000 10.0 3 +B1Z sp3_sp3_277 C2R C3R O2P P 180.000 10.0 3 +B1Z sp3_sp3_280 C1R C2R O7R HO7R 180.000 10.0 3 +B1Z sp3_sp3_89 O7R C2R C3R O2P -60.000 10.0 3 +B1Z sp3_sp3_283 C3 C30 C31 C32 180.000 10.0 3 +B1Z sp2_sp3_92 O33 C32 C31 C30 120.000 20.0 6 +B1Z sp2_sp2_101 C31 C32 N34 HN34 180.000 5.0 2 +B1Z sp2_sp2_104 O33 C32 N34 HN3A 180.000 5.0 2 +B1Z sp2_sp2_3 C3 C4 N21 C1 0.000 5.0 1 +B1Z sp2_sp2_57 C3 C4 C5 C6 180.000 5.0 2 +B1Z sp2_sp2_60 N21 C4 C5 C35 180.000 5.0 2 +B1Z sp2_sp3_98 O39 C38 C37 C7 120.000 20.0 6 +B1Z sp2_sp2_105 C37 C38 N40 HN40 180.000 5.0 2 +B1Z sp2_sp2_108 O39 C38 N40 HN4A 180.000 5.0 2 +B1Z sp3_sp3_292 C2A C3A O8A HO8A 180.000 10.0 3 +B1Z sp3_sp3_50 O8A C3A C4A C5A 60.000 10.0 3 +B1Z const_21 C5E C4D N3A C2C 0.000 0.0 1 +B1Z const_11 C8B C9B N3B C2B 0.000 0.0 1 +B1Z sp3_sp3_98 O2P C3R C4R C5R 60.000 10.0 3 +B1Z sp2_sp3_43 C4 C5 C35 H35 0.000 20.0 6 +B1Z sp2_sp2_61 C35 C5 C6 C7 180.000 5.0 2 +B1Z sp2_sp2_64 C4 C5 C6 N22 180.000 5.0 2 +B1Z sp3_sp3_295 C8 C41 C42 C43 180.000 10.0 3 +B1Z sp2_sp3_104 O44 C43 C42 C41 120.000 20.0 6 +B1Z sp2_sp2_109 C42 C43 N45 HN45 180.000 5.0 2 +B1Z sp2_sp2_112 O44 C43 N45 HN4B 180.000 5.0 2 +B1Z sp3_sp3_304 C13 C48 C49 C50 180.000 10.0 3 +B1Z sp2_sp3_110 O51 C50 C49 C48 120.000 20.0 6 +B1Z sp2_sp2_65 C7 C6 N22 C9 0.000 5.0 1 +B1Z sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 +B1Z sp3_sp3_313 C3A C4A C5A H5AA 180.000 10.0 3 +B1Z sp3_sp3_56 C5A C4A O6A C1A 180.000 10.0 3 +B1Z const_113 C5B C4B C9B C8B 0.000 0.0 1 +B1Z const_116 H4B C4B C9B N3B 0.000 0.0 1 +B1Z const_31 C9B C4B C5B C6B 0.000 0.0 1 +B1Z const_34 H4B C4B C5B C0B 0.000 0.0 1 +B1Z const_117 C5E C4D N9A C8A 0.000 0.0 1 +B1Z const_120 N3A C4D N9A C1A 0.000 0.0 1 +B1Z const_23 N3A C4D C5E C6A 0.000 0.0 1 +B1Z const_26 N9A C4D C5E N7A 0.000 0.0 1 +B1Z sp3_sp3_319 C3R C4R C5R O8R 180.000 10.0 3 +B1Z sp3_sp3_104 C5R C4R O6R C1R 180.000 10.0 3 +B1Z sp2_sp2_121 C49 C50 N52 HN52 180.000 5.0 2 +B1Z sp2_sp2_124 O51 C50 N52 HN5A 180.000 5.0 2 +B1Z sp3_sp3_168 H36 C36 C7 C37 60.000 10.0 3 +B1Z sp3_sp3_177 C38 C37 C7 C36 60.000 10.0 3 +B1Z sp3_sp3_110 C36 C7 C8 C41 -60.000 10.0 3 +B1Z sp3_sp3_328 C17 C55 C56 C57 180.000 10.0 3 +B1Z sp2_sp3_116 O58 C57 C56 C55 120.000 20.0 6 +B1Z sp2_sp2_125 C56 C57 N59 C1P 180.000 5.0 2 +B1Z sp2_sp2_128 O58 C57 N59 HN59 180.000 5.0 2 +B1Z const_35 C4B C5B C6B C7B 0.000 0.0 1 +B1Z const_38 C0B C5B C6B C1B 0.000 0.0 1 +B1Z const_27 C4D C5E C6A N1A 0.000 0.0 1 +B1Z const_30 N7A C5E C6A N0A 0.000 0.0 1 +B1Z const_47 C4D C5E N7A C8A 0.000 0.0 1 +B1Z sp3_sp3_337 C4R C5R O8R HO8R 180.000 10.0 3 +B1Z sp3_sp3_184 C42 C41 C8 C7 180.000 10.0 3 +B1Z sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 +B1Z sp2_sp3_122 O62 C61 C60 C18 120.000 20.0 6 +B1Z sp2_sp2_129 C60 C61 N63 HN63 180.000 5.0 2 +B1Z sp2_sp2_132 O62 C61 N63 HN6A 180.000 5.0 2 +B1Z const_39 C5B C6B C7B C8B 0.000 0.0 1 +B1Z const_42 C1B C6B C7B H7B 0.000 0.0 1 +B1Z const_49 N9A C8A N7A C5E 0.000 0.0 1 +B1Z sp2_sp2_67 C11 C10 C9 C8 180.000 5.0 2 +B1Z sp2_sp2_70 H10 C10 C9 N22 180.000 5.0 2 +B1Z sp2_sp2_55 C8 C9 N22 C6 0.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +B1Z chir_1 P O2P O3P O4P both +B1Z chir_2 C1 N21 C19 C2 negative +B1Z chir_3 C2 C1 C3 C26 positive +B1Z chir_4 C3 C4 C2 C30 positive +B1Z chir_5 C7 C6 C8 C37 positive +B1Z chir_6 C8 C9 C7 C41 positive +B1Z chir_7 C13 C14 C12 C48 positive +B1Z chir_8 C17 C16 C18 C55 negative +B1Z chir_9 C18 C19 C17 C60 negative +B1Z chir_10 C19 N24 C1 C18 negative +B1Z chir_11 C1A O6A N9A C2A negative +B1Z chir_12 C1R O6R N1B C2R positive +B1Z chir_13 C2A O7A C1A C3A negative +B1Z chir_14 C2P O3P C1P C3P negative +B1Z chir_15 C2R O7R C1R C3R negative +B1Z chir_16 C3A O8A C4A C2A positive +B1Z chir_17 C3R O2P C4R C2R positive +B1Z chir_18 C4A O6A C3A C5A negative +B1Z chir_19 C4R O6R C3R C5R negative +B1Z chir_20 C12 C11 C13 C46 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B1Z plan-1 C3 0.020 -B1Z plan-1 C4 0.020 -B1Z plan-1 C5 0.020 -B1Z plan-1 N21 0.020 -B1Z plan-2 C35 0.020 -B1Z plan-2 C4 0.020 -B1Z plan-2 C5 0.020 -B1Z plan-2 C6 0.020 -B1Z plan-3 C5 0.020 -B1Z plan-3 C6 0.020 -B1Z plan-3 C7 0.020 -B1Z plan-3 N22 0.020 -B1Z plan-4 C10 0.020 -B1Z plan-4 C8 0.020 -B1Z plan-4 C9 0.020 -B1Z plan-4 N22 0.020 -B1Z plan-5 C6A 0.020 -B1Z plan-5 HN0A 0.020 -B1Z plan-5 HN0B 0.020 -B1Z plan-5 N0A 0.020 -B1Z plan-6 C10 0.020 -B1Z plan-6 C11 0.020 -B1Z plan-6 C9 0.020 -B1Z plan-6 H10 0.020 -B1Z plan-7 C10 0.020 -B1Z plan-7 C11 0.020 -B1Z plan-7 C12 0.020 -B1Z plan-7 N23 0.020 -B1Z plan-8 C13 0.020 -B1Z plan-8 C14 0.020 -B1Z plan-8 C15 0.020 -B1Z plan-8 N23 0.020 -B1Z plan-9 C14 0.020 -B1Z plan-9 C15 0.020 -B1Z plan-9 C16 0.020 -B1Z plan-9 C53 0.020 -B1Z plan-10 C15 0.020 -B1Z plan-10 C16 0.020 -B1Z plan-10 C17 0.020 -B1Z plan-10 N24 0.020 -B1Z plan-11 C26 0.020 -B1Z plan-11 C27 0.020 -B1Z plan-11 N29 0.020 -B1Z plan-11 O28 0.020 -B1Z plan-12 C27 0.020 -B1Z plan-12 HN29 0.020 -B1Z plan-12 HN2A 0.020 -B1Z plan-12 N29 0.020 -B1Z plan-13 C31 0.020 -B1Z plan-13 C32 0.020 -B1Z plan-13 N34 0.020 -B1Z plan-13 O33 0.020 -B1Z plan-14 C32 0.020 -B1Z plan-14 HN34 0.020 -B1Z plan-14 HN3A 0.020 -B1Z plan-14 N34 0.020 -B1Z plan-15 C37 0.020 -B1Z plan-15 C38 0.020 -B1Z plan-15 N40 0.020 -B1Z plan-15 O39 0.020 -B1Z plan-16 C38 0.020 -B1Z plan-16 HN40 0.020 -B1Z plan-16 HN4A 0.020 -B1Z plan-16 N40 0.020 -B1Z plan-17 C42 0.020 -B1Z plan-17 C43 0.020 -B1Z plan-17 N45 0.020 -B1Z plan-17 O44 0.020 -B1Z plan-18 C43 0.020 -B1Z plan-18 HN45 0.020 -B1Z plan-18 HN4B 0.020 -B1Z plan-18 N45 0.020 -B1Z plan-19 C49 0.020 -B1Z plan-19 C50 0.020 -B1Z plan-19 N52 0.020 -B1Z plan-19 O51 0.020 -B1Z plan-20 C50 0.020 -B1Z plan-20 HN52 0.020 -B1Z plan-20 HN5A 0.020 -B1Z plan-20 N52 0.020 -B1Z plan-21 C56 0.020 -B1Z plan-21 C57 0.020 -B1Z plan-21 N59 0.020 -B1Z plan-21 O58 0.020 -B1Z plan-22 C1P 0.020 -B1Z plan-22 C57 0.020 -B1Z plan-22 HN59 0.020 -B1Z plan-22 N59 0.020 -B1Z plan-23 C4A 0.020 -B1Z plan-23 C5A 0.020 -B1Z plan-23 H5AA 0.020 -B1Z plan-23 H5AB 0.020 -B1Z plan-24 C60 0.020 -B1Z plan-24 C61 0.020 -B1Z plan-24 N63 0.020 -B1Z plan-24 O62 0.020 -B1Z plan-25 C61 0.020 -B1Z plan-25 HN63 0.020 -B1Z plan-25 HN6A 0.020 -B1Z plan-25 N63 0.020 -B1Z plan-26 C1A 0.020 -B1Z plan-26 C2C 0.020 -B1Z plan-26 C4D 0.020 -B1Z plan-26 C5E 0.020 -B1Z plan-26 C6A 0.020 -B1Z plan-26 C8A 0.020 -B1Z plan-26 H2C 0.020 -B1Z plan-26 H8A 0.020 -B1Z plan-26 N0A 0.020 -B1Z plan-26 N1A 0.020 -B1Z plan-26 N3A 0.020 -B1Z plan-26 N7A 0.020 -B1Z plan-26 N9A 0.020 -B1Z plan-27 C0B 0.020 -B1Z plan-27 C1B 0.020 -B1Z plan-27 C1R 0.020 -B1Z plan-27 C2B 0.020 -B1Z plan-27 C4B 0.020 -B1Z plan-27 C5B 0.020 -B1Z plan-27 C6B 0.020 -B1Z plan-27 C7B 0.020 -B1Z plan-27 C8B 0.020 -B1Z plan-27 C9B 0.020 -B1Z plan-27 H2B 0.020 -B1Z plan-27 H4B 0.020 -B1Z plan-27 H7B 0.020 -B1Z plan-27 N1B 0.020 -B1Z plan-27 N3B 0.020 +B1Z plan-1 C0B 0.020 +B1Z plan-1 C1B 0.020 +B1Z plan-1 C4B 0.020 +B1Z plan-1 C5B 0.020 +B1Z plan-1 C6B 0.020 +B1Z plan-1 C7B 0.020 +B1Z plan-1 C8B 0.020 +B1Z plan-1 C9B 0.020 +B1Z plan-1 H4B 0.020 +B1Z plan-1 H7B 0.020 +B1Z plan-1 N1B 0.020 +B1Z plan-1 N3B 0.020 +B1Z plan-2 C1A 0.020 +B1Z plan-2 C4D 0.020 +B1Z plan-2 C5E 0.020 +B1Z plan-2 C6A 0.020 +B1Z plan-2 C8A 0.020 +B1Z plan-2 H8A 0.020 +B1Z plan-2 N3A 0.020 +B1Z plan-2 N7A 0.020 +B1Z plan-2 N9A 0.020 +B1Z plan-3 C1R 0.020 +B1Z plan-3 C2B 0.020 +B1Z plan-3 C4B 0.020 +B1Z plan-3 C7B 0.020 +B1Z plan-3 C8B 0.020 +B1Z plan-3 C9B 0.020 +B1Z plan-3 H2B 0.020 +B1Z plan-3 N1B 0.020 +B1Z plan-3 N3B 0.020 +B1Z plan-4 C2C 0.020 +B1Z plan-4 C4D 0.020 +B1Z plan-4 C5E 0.020 +B1Z plan-4 C6A 0.020 +B1Z plan-4 H2C 0.020 +B1Z plan-4 N0A 0.020 +B1Z plan-4 N1A 0.020 +B1Z plan-4 N3A 0.020 +B1Z plan-4 N7A 0.020 +B1Z plan-4 N9A 0.020 +B1Z plan-5 C3 0.020 +B1Z plan-5 C4 0.020 +B1Z plan-5 C5 0.020 +B1Z plan-5 N21 0.020 +B1Z plan-6 C35 0.020 +B1Z plan-6 C4 0.020 +B1Z plan-6 C5 0.020 +B1Z plan-6 C6 0.020 +B1Z plan-7 C5 0.020 +B1Z plan-7 C6 0.020 +B1Z plan-7 C7 0.020 +B1Z plan-7 N22 0.020 +B1Z plan-8 C10 0.020 +B1Z plan-8 C8 0.020 +B1Z plan-8 C9 0.020 +B1Z plan-8 N22 0.020 +B1Z plan-9 C6A 0.020 +B1Z plan-9 HN0A 0.020 +B1Z plan-9 HN0B 0.020 +B1Z plan-9 N0A 0.020 +B1Z plan-10 C10 0.020 +B1Z plan-10 C11 0.020 +B1Z plan-10 C9 0.020 +B1Z plan-10 H10 0.020 +B1Z plan-11 C10 0.020 +B1Z plan-11 C11 0.020 +B1Z plan-11 C12 0.020 +B1Z plan-11 N23 0.020 +B1Z plan-12 C13 0.020 +B1Z plan-12 C14 0.020 +B1Z plan-12 C15 0.020 +B1Z plan-12 N23 0.020 +B1Z plan-13 C14 0.020 +B1Z plan-13 C15 0.020 +B1Z plan-13 C16 0.020 +B1Z plan-13 C53 0.020 +B1Z plan-14 C15 0.020 +B1Z plan-14 C16 0.020 +B1Z plan-14 C17 0.020 +B1Z plan-14 N24 0.020 +B1Z plan-15 C26 0.020 +B1Z plan-15 C27 0.020 +B1Z plan-15 N29 0.020 +B1Z plan-15 O28 0.020 +B1Z plan-16 C27 0.020 +B1Z plan-16 HN29 0.020 +B1Z plan-16 HN2A 0.020 +B1Z plan-16 N29 0.020 +B1Z plan-17 C31 0.020 +B1Z plan-17 C32 0.020 +B1Z plan-17 N34 0.020 +B1Z plan-17 O33 0.020 +B1Z plan-18 C32 0.020 +B1Z plan-18 HN34 0.020 +B1Z plan-18 HN3A 0.020 +B1Z plan-18 N34 0.020 +B1Z plan-19 C37 0.020 +B1Z plan-19 C38 0.020 +B1Z plan-19 N40 0.020 +B1Z plan-19 O39 0.020 +B1Z plan-20 C38 0.020 +B1Z plan-20 HN40 0.020 +B1Z plan-20 HN4A 0.020 +B1Z plan-20 N40 0.020 +B1Z plan-21 C42 0.020 +B1Z plan-21 C43 0.020 +B1Z plan-21 N45 0.020 +B1Z plan-21 O44 0.020 +B1Z plan-22 C43 0.020 +B1Z plan-22 HN45 0.020 +B1Z plan-22 HN4B 0.020 +B1Z plan-22 N45 0.020 +B1Z plan-23 C49 0.020 +B1Z plan-23 C50 0.020 +B1Z plan-23 N52 0.020 +B1Z plan-23 O51 0.020 +B1Z plan-24 C50 0.020 +B1Z plan-24 HN52 0.020 +B1Z plan-24 HN5A 0.020 +B1Z plan-24 N52 0.020 +B1Z plan-25 C56 0.020 +B1Z plan-25 C57 0.020 +B1Z plan-25 N59 0.020 +B1Z plan-25 O58 0.020 +B1Z plan-26 C1P 0.020 +B1Z plan-26 C57 0.020 +B1Z plan-26 HN59 0.020 +B1Z plan-26 N59 0.020 +B1Z plan-27 C60 0.020 +B1Z plan-27 C61 0.020 +B1Z plan-27 N63 0.020 +B1Z plan-27 O62 0.020 +B1Z plan-28 C61 0.020 +B1Z plan-28 HN63 0.020 +B1Z plan-28 HN6A 0.020 +B1Z plan-28 N63 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B1Z ring-1 C4B YES +B1Z ring-1 C5B YES +B1Z ring-1 C6B YES +B1Z ring-1 C7B YES +B1Z ring-1 C8B YES +B1Z ring-1 C9B YES +B1Z ring-2 C4D YES +B1Z ring-2 C5E YES +B1Z ring-2 N7A YES +B1Z ring-2 C8A YES +B1Z ring-2 N9A YES +B1Z ring-3 N1B YES +B1Z ring-3 C2B YES +B1Z ring-3 N3B YES +B1Z ring-3 C8B YES +B1Z ring-3 C9B YES +B1Z ring-4 C11 NO +B1Z ring-4 C12 NO +B1Z ring-4 C13 NO +B1Z ring-4 C14 NO +B1Z ring-4 N23 NO +B1Z ring-5 C16 NO +B1Z ring-5 C17 NO +B1Z ring-5 C18 NO +B1Z ring-5 C19 NO +B1Z ring-5 N24 NO +B1Z ring-6 C1 NO +B1Z ring-6 C2 NO +B1Z ring-6 C3 NO +B1Z ring-6 C4 NO +B1Z ring-6 N21 NO +B1Z ring-7 C1A NO +B1Z ring-7 C2A NO +B1Z ring-7 C3A NO +B1Z ring-7 C4A NO +B1Z ring-7 O6A NO +B1Z ring-8 N1A YES +B1Z ring-8 C2C YES +B1Z ring-8 N3A YES +B1Z ring-8 C4D YES +B1Z ring-8 C5E YES +B1Z ring-8 C6A YES +B1Z ring-9 C1R NO +B1Z ring-9 C2R NO +B1Z ring-9 C3R NO +B1Z ring-9 C4R NO +B1Z ring-9 O6R NO +B1Z ring-10 C6 NO +B1Z ring-10 C7 NO +B1Z ring-10 C8 NO +B1Z ring-10 C9 NO +B1Z ring-10 N22 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B1Z acedrg 289 "dictionary generator" +B1Z acedrg_database 12 "data source" +B1Z rdkit 2019.09.1 "Chemoinformatics tool" +B1Z servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +B1Z servalcat 0.4.62 'optimization tool' diff --git a/b/B22.cif b/b/B22.cif index 86793905bc..9e6d16d5fb 100644 --- a/b/B22.cif +++ b/b/B22.cif @@ -7,75 +7,77 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B22 B22 '"[2,2'-{[2-({3-[({2-[4-(AMINOSULFONY' NON-POLYMER 57 35 . +B22 B22 . NON-POLYMER 56 34 . data_comp_B22 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B22 OXC O O -0.500 0.000 0.000 0.000 -B22 C24 C C 0.000 0.633 -0.766 -0.760 -B22 OXD O O2 -0.500 1.314 -0.369 -1.732 -B22 CU CU CU 0.000 2.524 -1.334 -1.732 -B22 OXB O O2 -0.500 3.202 -2.655 -2.223 -B22 C22 C C 0.000 2.405 -3.540 -1.838 -B22 OXA O O -0.500 2.636 -4.403 -0.963 -B22 C21 C CH2 0.000 1.069 -3.375 -2.663 -B22 H211 H H 0.000 0.790 -4.283 -3.203 -B22 H212 H H 0.000 1.102 -2.535 -3.360 -B22 C23 C CH2 0.000 0.650 -2.262 -0.583 -B22 H231 H H 0.000 0.134 -2.427 0.365 -B22 H232 H H 0.000 1.708 -2.507 -0.467 -B22 N20 N NT 0.000 0.069 -3.102 -1.603 -B22 C19 C CH2 0.000 -1.052 -2.391 -2.223 -B22 H191 H H 0.000 -1.373 -2.928 -3.118 -B22 H192 H H 0.000 -0.734 -1.383 -2.500 -B22 C18 C C 0.000 -2.197 -2.308 -1.246 -B22 O18 O O 0.000 -2.087 -2.795 -0.141 -B22 N17 N NH1 0.000 -3.343 -1.692 -1.600 -B22 HN17 H H 0.000 -3.405 -1.214 -2.488 -B22 C15 C CR6 0.000 -4.444 -1.716 -0.739 -B22 C14 C CR16 0.000 -4.726 -2.860 -0.002 -B22 H14 H H 0.000 -4.091 -3.732 -0.097 -B22 C13 C CR16 0.000 -5.814 -2.889 0.851 -B22 H13 H H 0.000 -6.028 -3.783 1.423 -B22 C12 C CR16 0.000 -6.628 -1.781 0.975 -B22 H12 H H 0.000 -7.480 -1.808 1.644 -B22 C16 C CR16 0.000 -5.259 -0.600 -0.625 -B22 H16 H H 0.000 -5.047 0.290 -1.204 -B22 C11 C CR6 0.000 -6.354 -0.627 0.240 -B22 C10 C C 0.000 -7.224 0.561 0.372 -B22 O10 O O 0.000 -6.983 1.565 -0.270 -B22 N9 N NH1 0.000 -8.284 0.531 1.203 -B22 HN9 H H 0.000 -8.484 -0.303 1.737 -B22 C8 C CH2 0.000 -9.146 1.708 1.334 -B22 H81 H H 0.000 -9.578 1.951 0.362 -B22 H82 H H 0.000 -8.554 2.554 1.690 -B22 C7 C CH2 0.000 -10.267 1.412 2.333 -B22 H71 H H 0.000 -9.832 1.167 3.305 -B22 H72 H H 0.000 -10.857 0.565 1.976 -B22 C1 C CR6 0.000 -11.153 2.623 2.468 -B22 C6 C CR16 0.000 -10.871 3.584 3.420 -B22 H6 H H 0.000 -10.013 3.465 4.072 -B22 C5 C CR16 0.000 -11.683 4.696 3.542 -B22 H5 H H 0.000 -11.459 5.451 4.285 -B22 C4 C CR6 0.000 -12.781 4.843 2.715 -B22 C3 C CR16 0.000 -13.062 3.883 1.762 -B22 H3 H H 0.000 -13.920 4.001 1.111 -B22 C2 C CR16 0.000 -12.248 2.773 1.638 -B22 H2 H H 0.000 -12.469 2.020 0.891 -B22 S S ST 0.000 -13.818 6.258 2.873 -B22 O1 O OS 0.000 -14.472 6.400 1.620 -B22 O2 O OS 0.000 -13.021 7.254 3.502 -B22 N1 N NH2 0.000 -15.008 5.882 3.962 -B22 HN11 H H 0.000 -15.991 5.911 3.693 -B22 HN12 H H 0.000 -14.777 5.616 4.918 +B22 CU CU CU CU 2.00 12.409 2.974 3.623 +B22 S S S S3 0 9.720 0.207 9.871 +B22 O1 O1 O O 0 9.187 0.082 8.554 +B22 O2 O2 O O 0 8.939 -0.259 10.970 +B22 N1 N1 N N32 0 9.994 1.766 10.118 +B22 C1 C1 C CR6 0 13.742 -1.957 9.953 +B22 C2 C2 C CR16 0 12.957 -1.858 11.098 +B22 C3 C3 C CR16 0 11.738 -1.206 11.086 +B22 C4 C4 C CR6 0 11.277 -0.637 9.906 +B22 C5 C5 C CR16 0 12.045 -0.717 8.753 +B22 C6 C6 C CR16 0 13.260 -1.373 8.786 +B22 C7 C7 C CH2 0 15.076 -2.675 9.974 +B22 C8 C8 C CH2 0 14.994 -4.194 9.886 +B22 N9 N9 N NH1 0 14.021 -4.655 8.895 +B22 C10 C10 C C 0 14.298 -4.891 7.602 +B22 O10 O10 O O 0 15.445 -5.045 7.171 +B22 C11 C11 C CR6 0 13.130 -4.876 6.657 +B22 C12 C12 C CR16 0 12.168 -5.880 6.654 +B22 C13 C13 C CR16 0 11.104 -5.815 5.773 +B22 C14 C14 C CR16 0 10.985 -4.759 4.892 +B22 C15 C15 C CR6 0 11.929 -3.732 4.898 +B22 C16 C16 C CR16 0 13.017 -3.817 5.768 +B22 N17 N17 N NH1 0 11.794 -2.670 3.962 +B22 C18 C18 C C 0 12.765 -1.909 3.380 +B22 O18 O18 O O 0 13.944 -2.260 3.261 +B22 C19 C19 C CH2 0 12.353 -0.497 2.971 +B22 N20 N20 N N30 0 12.505 0.554 3.993 +B22 C21 C21 C CH2 0 11.422 0.625 4.989 +B22 C22 C22 C C 0 10.355 1.651 4.618 +B22 OXA OXA O O 0 9.183 1.233 4.499 +B22 OXB OXB O OC -1 10.719 2.840 4.458 +B22 C23 C23 C CH2 0 13.867 0.833 4.483 +B22 C24 C24 C C 0 14.700 1.650 3.496 +B22 OXC OXC O O 0 15.817 1.190 3.176 +B22 OXD OXD O OC -1 14.209 2.725 3.076 +B22 HN12 HN12 H H 0 10.550 2.108 9.559 +B22 HN11 HN11 H H 0 10.116 1.964 10.946 +B22 H2 H2 H H 0 13.262 -2.247 11.903 +B22 H3 H3 H H 0 11.226 -1.152 11.869 +B22 H5 H5 H H 0 11.739 -0.332 7.955 +B22 H6 H6 H H 0 13.775 -1.428 7.996 +B22 H71 H71 H H 0 15.547 -2.440 10.800 +B22 H72 H72 H H 0 15.625 -2.352 9.229 +B22 H81 H81 H H 0 14.742 -4.547 10.760 +B22 H82 H82 H H 0 15.877 -4.548 9.665 +B22 HN9 HN9 H H 0 13.199 -4.698 9.171 +B22 H12 H12 H H 0 12.240 -6.604 7.252 +B22 H13 H13 H H 0 10.454 -6.498 5.772 +B22 H14 H14 H H 0 10.257 -4.723 4.295 +B22 H16 H16 H H 0 13.657 -3.130 5.779 +B22 HN17 HN17 H H 0 10.960 -2.504 3.722 +B22 H191 H191 H H 0 11.420 -0.518 2.677 +B22 H192 H192 H H 0 12.888 -0.242 2.192 +B22 H212 H212 H H 0 11.781 0.857 5.868 +B22 H211 H211 H H 0 10.996 -0.253 5.075 +B22 H231 H231 H H 0 14.331 -0.008 4.671 +B22 H232 H232 H H 0 13.825 1.332 5.323 loop_ _chem_comp_tree.comp_id @@ -83,135 +85,197 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B22 OXC n/a C24 START -B22 C24 OXC C23 . -B22 OXD C24 CU . -B22 CU OXD OXB . -B22 OXB CU C22 . -B22 C22 OXB C21 . -B22 OXA C22 . . -B22 C21 C22 H212 . -B22 H211 C21 . . -B22 H212 C21 . . -B22 C23 C24 N20 . -B22 H231 C23 . . -B22 H232 C23 . . -B22 N20 C23 C19 . -B22 C19 N20 C18 . -B22 H191 C19 . . -B22 H192 C19 . . -B22 C18 C19 N17 . -B22 O18 C18 . . -B22 N17 C18 C15 . -B22 HN17 N17 . . -B22 C15 N17 C16 . -B22 C14 C15 C13 . -B22 H14 C14 . . -B22 C13 C14 C12 . -B22 H13 C13 . . -B22 C12 C13 H12 . -B22 H12 C12 . . -B22 C16 C15 C11 . -B22 H16 C16 . . -B22 C11 C16 C10 . -B22 C10 C11 N9 . -B22 O10 C10 . . -B22 N9 C10 C8 . -B22 HN9 N9 . . -B22 C8 N9 C7 . -B22 H81 C8 . . -B22 H82 C8 . . -B22 C7 C8 C1 . -B22 H71 C7 . . -B22 H72 C7 . . -B22 C1 C7 C6 . -B22 C6 C1 C5 . -B22 H6 C6 . . -B22 C5 C6 C4 . -B22 H5 C5 . . -B22 C4 C5 S . -B22 C3 C4 C2 . -B22 H3 C3 . . -B22 C2 C3 H2 . -B22 H2 C2 . . -B22 S C4 N1 . -B22 O1 S . . -B22 O2 S . . -B22 N1 S HN12 . -B22 HN11 N1 . . -B22 HN12 N1 . END -B22 C1 C2 . ADD -B22 C11 C12 . ADD -B22 N20 C21 . ADD +B22 OXC n/a C24 START +B22 C24 OXC C23 . +B22 OXD C24 CU . +B22 CU OXD OXB . +B22 OXB CU C22 . +B22 C22 OXB C21 . +B22 OXA C22 . . +B22 C21 C22 H212 . +B22 H211 C21 . . +B22 H212 C21 . . +B22 C23 C24 N20 . +B22 H231 C23 . . +B22 H232 C23 . . +B22 N20 C23 C19 . +B22 C19 N20 C18 . +B22 H191 C19 . . +B22 H192 C19 . . +B22 C18 C19 N17 . +B22 O18 C18 . . +B22 N17 C18 C15 . +B22 HN17 N17 . . +B22 C15 N17 C16 . +B22 C14 C15 C13 . +B22 H14 C14 . . +B22 C13 C14 C12 . +B22 H13 C13 . . +B22 C12 C13 H12 . +B22 H12 C12 . . +B22 C16 C15 C11 . +B22 H16 C16 . . +B22 C11 C16 C10 . +B22 C10 C11 N9 . +B22 O10 C10 . . +B22 N9 C10 C8 . +B22 HN9 N9 . . +B22 C8 N9 C7 . +B22 H81 C8 . . +B22 H82 C8 . . +B22 C7 C8 C1 . +B22 H71 C7 . . +B22 H72 C7 . . +B22 C1 C7 C6 . +B22 C6 C1 C5 . +B22 H6 C6 . . +B22 C5 C6 C4 . +B22 H5 C5 . . +B22 C4 C5 S . +B22 C3 C4 C2 . +B22 H3 C3 . . +B22 C2 C3 H2 . +B22 H2 C2 . . +B22 S C4 N1 . +B22 O1 S . . +B22 O2 S . . +B22 N1 S HN12 . +B22 HN11 N1 . . +B22 HN12 N1 . END +B22 C1 C2 . ADD +B22 C11 C12 . ADD +B22 N20 C21 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B22 S S(C[6a]C[6a]2)(NHH)(O)2 +B22 O1 O(SC[6a]NO) +B22 O2 O(SC[6a]NO) +B22 N1 N(SC[6a]OO)(H)2 +B22 C1 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B22 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B22 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +B22 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +B22 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +B22 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B22 C7 C(C[6a]C[6a]2)(CHHN)(H)2 +B22 C8 C(CC[6a]HH)(NCH)(H)2 +B22 N9 N(CC[6a]O)(CCHH)(H) +B22 C10 C(C[6a]C[6a]2)(NCH)(O) +B22 O10 O(CC[6a]N) +B22 C11 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<3>} +B22 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +B22 C13 C[6a](C[6a]C[6a]H)2(H){1|N<3>,2|C<3>} +B22 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +B22 C15 C[6a](C[6a]C[6a]H)2(NCH){1|H<1>,2|C<3>} +B22 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +B22 N17 N(C[6a]C[6a]2)(CCO)(H) +B22 C18 C(NC[6a]H)(CHHN)(O) +B22 O18 O(CCN) +B22 C19 C(CNO)(NCC)(H)2 +B22 N20 N(CCHH)3 +B22 C21 C(COO)(NCC)(H)2 +B22 C22 C(CHHN)(O)2 +B22 OXA O(CCO) +B22 OXB O(CCO) +B22 C23 C(COO)(NCC)(H)2 +B22 C24 C(CHHN)(O)2 +B22 OXC O(CCO) +B22 OXD O(CCO) +B22 HN12 H(NHS) +B22 HN11 H(NHS) +B22 H2 H(C[6a]C[6a]2) +B22 H3 H(C[6a]C[6a]2) +B22 H5 H(C[6a]C[6a]2) +B22 H6 H(C[6a]C[6a]2) +B22 H71 H(CC[6a]CH) +B22 H72 H(CC[6a]CH) +B22 H81 H(CCHN) +B22 H82 H(CCHN) +B22 HN9 H(NCC) +B22 H12 H(C[6a]C[6a]2) +B22 H13 H(C[6a]C[6a]2) +B22 H14 H(C[6a]C[6a]2) +B22 H16 H(C[6a]C[6a]2) +B22 HN17 H(NC[6a]C) +B22 H191 H(CCHN) +B22 H192 H(CCHN) +B22 H212 H(CCHN) +B22 H211 H(CCHN) +B22 H231 H(CCHN) +B22 H232 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B22 O1 S double 1.436 0.020 1.436 0.020 -B22 O2 S double 1.436 0.020 1.436 0.020 -B22 N1 S single 1.600 0.020 1.600 0.020 -B22 S C4 single 1.595 0.020 1.595 0.020 -B22 HN12 N1 single 1.036 0.016 0.914 0.007 -B22 HN11 N1 single 1.036 0.016 0.914 0.007 -B22 C1 C2 double 1.390 0.020 1.390 0.020 -B22 C6 C1 single 1.390 0.020 1.390 0.020 -B22 C1 C7 single 1.511 0.020 1.511 0.020 -B22 C2 C3 single 1.390 0.020 1.390 0.020 -B22 H2 C2 single 1.082 0.013 0.975 0.010 -B22 C3 C4 double 1.390 0.020 1.390 0.020 -B22 H3 C3 single 1.082 0.013 0.975 0.010 -B22 C4 C5 single 1.390 0.020 1.390 0.020 -B22 C5 C6 double 1.390 0.020 1.390 0.020 -B22 H5 C5 single 1.082 0.013 0.975 0.010 -B22 H6 C6 single 1.082 0.013 0.975 0.010 -B22 C7 C8 single 1.524 0.020 1.524 0.020 -B22 H71 C7 single 1.089 0.010 0.989 0.005 -B22 H72 C7 single 1.089 0.010 0.989 0.005 -B22 C8 N9 single 1.450 0.020 1.450 0.020 -B22 H81 C8 single 1.089 0.010 0.989 0.005 -B22 H82 C8 single 1.089 0.010 0.989 0.005 -B22 N9 C10 single 1.330 0.020 1.330 0.020 -B22 HN9 N9 single 1.016 0.010 0.899 0.007 -B22 O10 C10 double 1.220 0.020 1.220 0.020 -B22 C10 C11 single 1.500 0.020 1.500 0.020 -B22 C11 C12 single 1.390 0.020 1.390 0.020 -B22 C11 C16 double 1.390 0.020 1.390 0.020 -B22 C12 C13 double 1.390 0.020 1.390 0.020 -B22 H12 C12 single 1.082 0.013 0.975 0.010 -B22 C13 C14 single 1.390 0.020 1.390 0.020 -B22 H13 C13 single 1.082 0.013 0.975 0.010 -B22 C14 C15 double 1.390 0.020 1.390 0.020 -B22 H14 C14 single 1.082 0.013 0.975 0.010 -B22 C16 C15 single 1.390 0.020 1.390 0.020 -B22 C15 N17 single 1.350 0.020 1.350 0.020 -B22 H16 C16 single 1.082 0.013 0.975 0.010 -B22 N17 C18 single 1.330 0.020 1.330 0.020 -B22 HN17 N17 single 1.016 0.010 0.899 0.007 -B22 O18 C18 double 1.220 0.020 1.220 0.020 -B22 C18 C19 single 1.510 0.020 1.510 0.020 -B22 C19 N20 single 1.469 0.020 1.469 0.020 -B22 H191 C19 single 1.089 0.010 0.989 0.005 -B22 H192 C19 single 1.089 0.010 0.989 0.005 -B22 N20 C21 single 1.469 0.020 1.469 0.020 -B22 N20 C23 single 1.469 0.020 1.469 0.020 -B22 C21 C22 single 1.510 0.020 1.510 0.020 -B22 H212 C21 single 1.089 0.010 0.989 0.005 -B22 H211 C21 single 1.089 0.010 0.989 0.005 -B22 OXA C22 deloc 1.220 0.020 1.220 0.020 -B22 C22 OXB deloc 1.454 0.020 1.454 0.020 -B22 OXB CU single 2.010 0.020 2.010 0.020 -B22 C23 C24 single 1.510 0.020 1.510 0.020 -B22 H231 C23 single 1.089 0.010 0.989 0.005 -B22 H232 C23 single 1.089 0.010 0.989 0.005 -B22 C24 OXC deloc 1.220 0.020 1.220 0.020 -B22 OXD C24 deloc 1.454 0.020 1.454 0.020 -B22 CU OXD single 2.010 0.020 2.010 0.020 +B22 OXB CU SING n 1.88 0.04 1.88 0.04 +B22 OXD CU SING n 1.88 0.04 1.88 0.04 +B22 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +B22 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +B22 S N1 SINGLE n 1.602 0.0108 1.602 0.0108 +B22 S C4 SINGLE n 1.767 0.0100 1.767 0.0100 +B22 C1 C2 DOUBLE y 1.390 0.0116 1.390 0.0116 +B22 C1 C6 SINGLE y 1.390 0.0116 1.390 0.0116 +B22 C1 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +B22 C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +B22 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +B22 C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +B22 C5 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 +B22 C7 C8 SINGLE n 1.509 0.0200 1.509 0.0200 +B22 C8 N9 SINGLE n 1.459 0.0100 1.459 0.0100 +B22 N9 C10 SINGLE n 1.337 0.0100 1.337 0.0100 +B22 C10 O10 DOUBLE n 1.230 0.0143 1.230 0.0143 +B22 C10 C11 SINGLE n 1.501 0.0108 1.501 0.0108 +B22 C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +B22 C11 C16 SINGLE y 1.388 0.0100 1.388 0.0100 +B22 C12 C13 SINGLE y 1.384 0.0100 1.384 0.0100 +B22 C13 C14 DOUBLE y 1.380 0.0100 1.380 0.0100 +B22 C14 C15 SINGLE y 1.393 0.0100 1.393 0.0100 +B22 C15 C16 DOUBLE y 1.392 0.0100 1.392 0.0100 +B22 C15 N17 SINGLE n 1.415 0.0100 1.415 0.0100 +B22 N17 C18 SINGLE n 1.352 0.0131 1.352 0.0131 +B22 C18 O18 DOUBLE n 1.234 0.0150 1.234 0.0150 +B22 C18 C19 SINGLE n 1.519 0.0108 1.519 0.0108 +B22 C19 N20 SINGLE n 1.458 0.0100 1.458 0.0100 +B22 N20 C21 SINGLE n 1.458 0.0101 1.458 0.0101 +B22 N20 C23 SINGLE n 1.458 0.0101 1.458 0.0101 +B22 C21 C22 SINGLE n 1.518 0.0200 1.518 0.0200 +B22 C22 OXA DOUBLE n 1.249 0.0161 1.249 0.0161 +B22 C22 OXB SINGLE n 1.249 0.0161 1.249 0.0161 +B22 C23 C24 SINGLE n 1.518 0.0200 1.518 0.0200 +B22 C24 OXC DOUBLE n 1.249 0.0161 1.249 0.0161 +B22 C24 OXD SINGLE n 1.249 0.0161 1.249 0.0161 +B22 N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +B22 N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +B22 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +B22 C3 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +B22 C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +B22 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +B22 C7 H71 SINGLE n 1.092 0.0100 0.979 0.0168 +B22 C7 H72 SINGLE n 1.092 0.0100 0.979 0.0168 +B22 C8 H81 SINGLE n 1.092 0.0100 0.976 0.0137 +B22 C8 H82 SINGLE n 1.092 0.0100 0.976 0.0137 +B22 N9 HN9 SINGLE n 1.013 0.0120 0.868 0.0200 +B22 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +B22 C13 H13 SINGLE n 1.085 0.0150 0.942 0.0193 +B22 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0189 +B22 C16 H16 SINGLE n 1.085 0.0150 0.940 0.0194 +B22 N17 HN17 SINGLE n 1.013 0.0120 0.879 0.0200 +B22 C19 H191 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C19 H192 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C21 H212 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C21 H211 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C23 H231 SINGLE n 1.092 0.0100 0.978 0.0115 +B22 C23 H232 SINGLE n 1.092 0.0100 0.978 0.0115 loop_ _chem_comp_angle.comp_id @@ -220,105 +284,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B22 OXC C24 OXD 119.000 3.000 -B22 OXC C24 C23 120.500 3.000 -B22 OXD C24 C23 120.000 3.000 -B22 C24 OXD CU 120.000 3.000 -B22 OXD CU OXB 144.000 3.000 -B22 CU OXB C22 120.000 3.000 -B22 OXB C22 OXA 119.000 3.000 -B22 OXB C22 C21 120.000 3.000 -B22 OXA C22 C21 120.500 3.000 -B22 C22 C21 H211 109.470 3.000 -B22 C22 C21 H212 109.470 3.000 -B22 C22 C21 N20 109.500 3.000 -B22 H211 C21 H212 107.900 3.000 -B22 H211 C21 N20 109.470 3.000 -B22 H212 C21 N20 109.470 3.000 -B22 C24 C23 H231 109.470 3.000 -B22 C24 C23 H232 109.470 3.000 -B22 C24 C23 N20 109.500 3.000 -B22 H231 C23 H232 107.900 3.000 -B22 H231 C23 N20 109.470 3.000 -B22 H232 C23 N20 109.470 3.000 -B22 C23 N20 C19 109.470 3.000 -B22 C23 N20 C21 109.470 3.000 -B22 C19 N20 C21 109.470 3.000 -B22 N20 C19 H191 109.470 3.000 -B22 N20 C19 H192 109.470 3.000 -B22 N20 C19 C18 109.500 3.000 -B22 H191 C19 H192 107.900 3.000 -B22 H191 C19 C18 109.470 3.000 -B22 H192 C19 C18 109.470 3.000 -B22 C19 C18 O18 120.500 3.000 -B22 C19 C18 N17 116.500 3.000 -B22 O18 C18 N17 123.000 3.000 -B22 C18 N17 HN17 120.000 3.000 -B22 C18 N17 C15 120.000 3.000 -B22 HN17 N17 C15 120.000 3.000 -B22 N17 C15 C14 120.000 3.000 -B22 N17 C15 C16 120.000 3.000 -B22 C14 C15 C16 120.000 3.000 -B22 C15 C14 H14 120.000 3.000 -B22 C15 C14 C13 120.000 3.000 -B22 H14 C14 C13 120.000 3.000 -B22 C14 C13 H13 120.000 3.000 -B22 C14 C13 C12 120.000 3.000 -B22 H13 C13 C12 120.000 3.000 -B22 C13 C12 H12 120.000 3.000 -B22 C13 C12 C11 120.000 3.000 -B22 H12 C12 C11 120.000 3.000 -B22 C15 C16 H16 120.000 3.000 -B22 C15 C16 C11 120.000 3.000 -B22 H16 C16 C11 120.000 3.000 -B22 C16 C11 C10 120.000 3.000 -B22 C16 C11 C12 120.000 3.000 -B22 C10 C11 C12 120.000 3.000 -B22 C11 C10 O10 120.500 3.000 -B22 C11 C10 N9 120.000 3.000 -B22 O10 C10 N9 123.000 3.000 -B22 C10 N9 HN9 120.000 3.000 -B22 C10 N9 C8 121.500 3.000 -B22 HN9 N9 C8 118.500 3.000 -B22 N9 C8 H81 109.470 3.000 -B22 N9 C8 H82 109.470 3.000 -B22 N9 C8 C7 112.000 3.000 -B22 H81 C8 H82 107.900 3.000 -B22 H81 C8 C7 109.470 3.000 -B22 H82 C8 C7 109.470 3.000 -B22 C8 C7 H71 109.470 3.000 -B22 C8 C7 H72 109.470 3.000 -B22 C8 C7 C1 109.470 3.000 -B22 H71 C7 H72 107.900 3.000 -B22 H71 C7 C1 109.470 3.000 -B22 H72 C7 C1 109.470 3.000 -B22 C7 C1 C6 120.000 3.000 -B22 C7 C1 C2 120.000 3.000 -B22 C6 C1 C2 120.000 3.000 -B22 C1 C6 H6 120.000 3.000 -B22 C1 C6 C5 120.000 3.000 -B22 H6 C6 C5 120.000 3.000 -B22 C6 C5 H5 120.000 3.000 -B22 C6 C5 C4 120.000 3.000 -B22 H5 C5 C4 120.000 3.000 -B22 C5 C4 C3 120.000 3.000 -B22 C5 C4 S 120.000 3.000 -B22 C3 C4 S 120.000 3.000 -B22 C4 C3 H3 120.000 3.000 -B22 C4 C3 C2 120.000 3.000 -B22 H3 C3 C2 120.000 3.000 -B22 C3 C2 H2 120.000 3.000 -B22 C3 C2 C1 120.000 3.000 -B22 H2 C2 C1 120.000 3.000 -B22 C4 S O1 109.500 3.000 -B22 C4 S O2 109.500 3.000 -B22 C4 S N1 109.500 3.000 -B22 O1 S O2 109.500 3.000 -B22 O1 S N1 109.500 3.000 -B22 O2 S N1 109.500 3.000 -B22 S N1 HN11 120.000 3.000 -B22 S N1 HN12 120.000 3.000 -B22 HN11 N1 HN12 120.000 3.000 +B22 CU OXB C22 109.47 5.0 +B22 CU OXD C24 109.47 5.0 +B22 O1 S O2 119.006 1.50 +B22 O1 S N1 107.150 1.50 +B22 O1 S C4 107.403 1.50 +B22 O2 S N1 107.150 1.50 +B22 O2 S C4 107.403 1.50 +B22 N1 S C4 108.409 1.50 +B22 S N1 HN12 113.417 3.00 +B22 S N1 HN11 113.417 3.00 +B22 HN12 N1 HN11 116.246 3.00 +B22 C2 C1 C6 118.016 1.50 +B22 C2 C1 C7 120.992 1.98 +B22 C6 C1 C7 120.992 1.98 +B22 C1 C2 C3 121.323 1.50 +B22 C1 C2 H2 119.412 1.50 +B22 C3 C2 H2 119.265 1.50 +B22 C2 C3 C4 119.420 1.50 +B22 C2 C3 H3 120.348 1.50 +B22 C4 C3 H3 120.231 1.50 +B22 S C4 C3 119.751 1.50 +B22 S C4 C5 119.751 1.50 +B22 C3 C4 C5 120.498 1.50 +B22 C4 C5 C6 119.420 1.50 +B22 C4 C5 H5 120.231 1.50 +B22 C6 C5 H5 120.348 1.50 +B22 C1 C6 C5 121.323 1.50 +B22 C1 C6 H6 119.412 1.50 +B22 C5 C6 H6 119.265 1.50 +B22 C1 C7 C8 112.595 3.00 +B22 C1 C7 H71 109.203 1.50 +B22 C1 C7 H72 109.203 1.50 +B22 C8 C7 H71 108.963 1.50 +B22 C8 C7 H72 108.963 1.50 +B22 H71 C7 H72 107.848 1.76 +B22 C7 C8 N9 112.312 1.50 +B22 C7 C8 H81 109.173 1.50 +B22 C7 C8 H82 109.173 1.50 +B22 N9 C8 H81 109.119 1.50 +B22 N9 C8 H82 109.119 1.50 +B22 H81 C8 H82 108.141 1.50 +B22 C8 N9 C10 122.339 1.50 +B22 C8 N9 HN9 117.929 3.00 +B22 C10 N9 HN9 119.733 3.00 +B22 N9 C10 O10 122.121 1.50 +B22 N9 C10 C11 116.944 1.50 +B22 O10 C10 C11 120.935 1.50 +B22 C10 C11 C12 120.502 3.00 +B22 C10 C11 C16 119.946 3.00 +B22 C12 C11 C16 119.552 1.50 +B22 C11 C12 C13 120.298 1.50 +B22 C11 C12 H12 119.920 1.50 +B22 C13 C12 H12 119.782 1.50 +B22 C12 C13 C14 120.577 1.50 +B22 C12 C13 H13 119.808 1.50 +B22 C14 C13 H13 119.615 1.50 +B22 C13 C14 C15 119.866 1.50 +B22 C13 C14 H14 120.159 1.50 +B22 C15 C14 H14 119.975 1.50 +B22 C14 C15 C16 119.674 1.50 +B22 C14 C15 N17 120.381 3.00 +B22 C16 C15 N17 119.945 3.00 +B22 C11 C16 C15 120.033 1.50 +B22 C11 C16 H16 120.308 1.50 +B22 C15 C16 H16 119.659 1.50 +B22 C15 N17 C18 128.034 1.50 +B22 C15 N17 HN17 115.851 3.00 +B22 C18 N17 HN17 116.115 3.00 +B22 N17 C18 O18 124.635 1.50 +B22 N17 C18 C19 114.427 1.50 +B22 O18 C18 C19 120.938 1.50 +B22 C18 C19 N20 113.547 2.25 +B22 C18 C19 H191 108.852 1.50 +B22 C18 C19 H192 108.852 1.50 +B22 N20 C19 H191 108.751 1.50 +B22 N20 C19 H192 108.751 1.50 +B22 H191 C19 H192 107.952 1.59 +B22 C19 N20 C21 110.962 3.00 +B22 C19 N20 C23 110.962 3.00 +B22 C21 N20 C23 114.067 1.50 +B22 N20 C21 C22 113.086 1.50 +B22 N20 C21 H212 108.858 1.50 +B22 N20 C21 H211 108.858 1.50 +B22 C22 C21 H212 108.753 1.50 +B22 C22 C21 H211 108.753 1.50 +B22 H212 C21 H211 107.736 1.69 +B22 C21 C22 OXA 117.195 2.24 +B22 C21 C22 OXB 117.195 2.24 +B22 OXA C22 OXB 125.611 1.50 +B22 N20 C23 C24 113.086 1.50 +B22 N20 C23 H231 108.858 1.50 +B22 N20 C23 H232 108.858 1.50 +B22 C24 C23 H231 108.753 1.50 +B22 C24 C23 H232 108.753 1.50 +B22 H231 C23 H232 107.736 1.69 +B22 C23 C24 OXC 117.195 2.24 +B22 C23 C24 OXD 117.195 2.24 +B22 OXC C24 OXD 125.611 1.50 +B22 OXB CU OXD 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -330,37 +394,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B22 var_1 OXC C24 OXD CU 143.384 20.000 1 -B22 var_2 C24 OXD CU OXB 0.000 20.000 1 -B22 var_3 C22 OXB CU OXD 0.000 20.000 1 -B22 var_4 CU OXB C22 C21 67.241 20.000 1 -B22 var_5 OXB C22 C21 N20 -119.144 20.000 3 -B22 var_6 OXC C24 C23 N20 115.552 20.000 3 -B22 var_7 C24 C23 N20 C19 -31.900 20.000 1 -B22 var_8 C23 N20 C21 C22 38.033 20.000 1 -B22 var_9 C23 N20 C19 C18 -70.879 20.000 1 -B22 var_10 N20 C19 C18 N17 179.999 20.000 3 -B22 CONST_1 C19 C18 N17 C15 180.000 0.000 0 -B22 var_11 C18 N17 C15 C16 142.550 20.000 1 -B22 CONST_2 N17 C15 C14 C13 180.000 0.000 0 -B22 CONST_3 C15 C14 C13 C12 0.000 0.000 0 -B22 CONST_4 C14 C13 C12 C11 0.000 0.000 0 -B22 CONST_5 N17 C15 C16 C11 180.000 0.000 0 -B22 CONST_6 C15 C16 C11 C10 180.000 0.000 0 -B22 CONST_7 C16 C11 C12 C13 0.000 0.000 0 -B22 var_12 C16 C11 C10 N9 179.751 20.000 1 -B22 CONST_8 C11 C10 N9 C8 180.000 0.000 0 -B22 var_13 C10 N9 C8 C7 179.973 20.000 3 -B22 var_14 N9 C8 C7 C1 179.984 20.000 3 -B22 var_15 C8 C7 C1 C6 -89.922 20.000 2 -B22 CONST_9 C7 C1 C2 C3 180.000 0.000 0 -B22 CONST_10 C7 C1 C6 C5 180.000 0.000 0 -B22 CONST_11 C1 C6 C5 C4 0.000 0.000 0 -B22 CONST_12 C6 C5 C4 S 180.000 0.000 0 -B22 CONST_13 C5 C4 C3 C2 0.000 0.000 0 -B22 CONST_14 C4 C3 C2 C1 0.000 0.000 0 -B22 var_16 C5 C4 S N1 -90.239 20.000 1 -B22 var_17 C4 S N1 HN12 59.717 20.000 1 +B22 sp3_sp3_2 HN12 N1 S O1 -60.000 10.0 3 +B22 sp2_sp3_1 C3 C4 S O1 150.000 20.0 6 +B22 sp3_sp3_7 C1 C7 C8 N9 180.000 10.0 3 +B22 sp2_sp3_14 C10 N9 C8 C7 120.000 20.0 6 +B22 sp2_sp2_45 C11 C10 N9 C8 180.000 5.0 2 +B22 sp2_sp2_48 O10 C10 N9 HN9 180.000 5.0 2 +B22 sp2_sp2_49 N9 C10 C11 C12 180.000 5.0 2 +B22 sp2_sp2_52 O10 C10 C11 C16 180.000 5.0 2 +B22 const_sp2_sp2_1 C16 C11 C12 C13 0.000 0.0 1 +B22 const_sp2_sp2_4 C10 C11 C12 H12 0.000 0.0 1 +B22 const_53 C12 C11 C16 C15 0.000 0.0 1 +B22 const_56 C10 C11 C16 H16 0.000 0.0 1 +B22 const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +B22 const_sp2_sp2_8 H12 C12 C13 H13 0.000 0.0 1 +B22 const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +B22 const_12 H13 C13 C14 H14 0.000 0.0 1 +B22 const_13 C13 C14 C15 C16 0.000 0.0 1 +B22 const_16 H14 C14 C15 N17 0.000 0.0 1 +B22 const_17 C14 C15 C16 C11 0.000 0.0 1 +B22 const_20 N17 C15 C16 H16 0.000 0.0 1 +B22 sp2_sp2_57 C14 C15 N17 C18 180.000 5.0 2 +B22 sp2_sp2_60 C16 C15 N17 HN17 180.000 5.0 2 +B22 sp2_sp2_61 C19 C18 N17 C15 180.000 5.0 2 +B22 sp2_sp2_64 O18 C18 N17 HN17 180.000 5.0 2 +B22 sp2_sp3_20 N17 C18 C19 N20 120.000 20.0 6 +B22 sp3_sp3_17 C18 C19 N20 C21 -60.000 10.0 3 +B22 sp3_sp3_22 C22 C21 N20 C19 180.000 10.0 3 +B22 sp3_sp3_29 C24 C23 N20 C19 -60.000 10.0 3 +B22 sp2_sp3_26 OXA C22 C21 N20 120.000 20.0 6 +B22 sp2_sp3_32 OXC C24 C23 N20 120.000 20.0 6 +B22 sp2_sp3_8 C2 C1 C7 C8 -90.000 20.0 6 +B22 const_21 C6 C1 C2 C3 0.000 0.0 1 +B22 const_24 C7 C1 C2 H2 0.000 0.0 1 +B22 const_41 C2 C1 C6 C5 0.000 0.0 1 +B22 const_44 C7 C1 C6 H6 0.000 0.0 1 +B22 const_25 C1 C2 C3 C4 0.000 0.0 1 +B22 const_28 H2 C2 C3 H3 0.000 0.0 1 +B22 const_29 C2 C3 C4 C5 0.000 0.0 1 +B22 const_32 H3 C3 C4 S 0.000 0.0 1 +B22 const_33 C3 C4 C5 C6 0.000 0.0 1 +B22 const_36 S C4 C5 H5 0.000 0.0 1 +B22 const_37 C4 C5 C6 C1 0.000 0.0 1 +B22 const_40 H5 C5 C6 H6 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -370,72 +446,94 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -B22 chir_01 S O1 O2 N1 negativ . . . . . -B22 chir_02 N20 C19 C21 C23 negativ . . . . . -B22 chir_03 CU . . OXD cross5 . OXB . . . +B22 chir_1 S O1 O2 N1 both +B22 chir_2 N20 C21 C23 C19 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B22 plan-1 N1 0.020 -B22 plan-1 S 0.020 -B22 plan-1 HN12 0.020 -B22 plan-1 HN11 0.020 -B22 plan-2 C1 0.020 -B22 plan-2 C2 0.020 -B22 plan-2 C6 0.020 -B22 plan-2 C7 0.020 -B22 plan-2 C3 0.020 -B22 plan-2 C4 0.020 -B22 plan-2 C5 0.020 -B22 plan-2 H2 0.020 -B22 plan-2 H3 0.020 -B22 plan-2 S 0.020 -B22 plan-2 H5 0.020 -B22 plan-2 H6 0.020 -B22 plan-3 N9 0.020 -B22 plan-3 C8 0.020 -B22 plan-3 C10 0.020 -B22 plan-3 HN9 0.020 -B22 plan-4 C10 0.020 -B22 plan-4 N9 0.020 -B22 plan-4 O10 0.020 -B22 plan-4 C11 0.020 -B22 plan-4 HN9 0.020 -B22 plan-5 C11 0.020 -B22 plan-5 C10 0.020 -B22 plan-5 C12 0.020 -B22 plan-5 C16 0.020 -B22 plan-5 C13 0.020 -B22 plan-5 C14 0.020 -B22 plan-5 C15 0.020 -B22 plan-5 H12 0.020 -B22 plan-5 H13 0.020 -B22 plan-5 H14 0.020 -B22 plan-5 N17 0.020 -B22 plan-5 H16 0.020 +B22 plan-1 C10 0.020 +B22 plan-1 C11 0.020 +B22 plan-1 C12 0.020 +B22 plan-1 C13 0.020 +B22 plan-1 C14 0.020 +B22 plan-1 C15 0.020 +B22 plan-1 C16 0.020 +B22 plan-1 H12 0.020 +B22 plan-1 H13 0.020 +B22 plan-1 H14 0.020 +B22 plan-1 H16 0.020 +B22 plan-1 N17 0.020 +B22 plan-2 C1 0.020 +B22 plan-2 C2 0.020 +B22 plan-2 C3 0.020 +B22 plan-2 C4 0.020 +B22 plan-2 C5 0.020 +B22 plan-2 C6 0.020 +B22 plan-2 C7 0.020 +B22 plan-2 H2 0.020 +B22 plan-2 H3 0.020 +B22 plan-2 H5 0.020 +B22 plan-2 H6 0.020 +B22 plan-2 S 0.020 +B22 plan-3 C10 0.020 +B22 plan-3 C8 0.020 +B22 plan-3 HN9 0.020 +B22 plan-3 N9 0.020 +B22 plan-4 C10 0.020 +B22 plan-4 C11 0.020 +B22 plan-4 N9 0.020 +B22 plan-4 O10 0.020 +B22 plan-5 C15 0.020 +B22 plan-5 C18 0.020 B22 plan-5 HN17 0.020 -B22 plan-6 N17 0.020 -B22 plan-6 C15 0.020 -B22 plan-6 C18 0.020 -B22 plan-6 HN17 0.020 -B22 plan-7 C18 0.020 -B22 plan-7 N17 0.020 -B22 plan-7 O18 0.020 -B22 plan-7 C19 0.020 -B22 plan-7 HN17 0.020 -B22 plan-8 C22 0.020 -B22 plan-8 C21 0.020 -B22 plan-8 OXA 0.020 -B22 plan-8 OXB 0.020 -B22 plan-9 C24 0.020 -B22 plan-9 C23 0.020 -B22 plan-9 OXC 0.020 -B22 plan-9 OXD 0.020 +B22 plan-5 N17 0.020 +B22 plan-6 C18 0.020 +B22 plan-6 C19 0.020 +B22 plan-6 N17 0.020 +B22 plan-6 O18 0.020 +B22 plan-7 C21 0.020 +B22 plan-7 C22 0.020 +B22 plan-7 OXA 0.020 +B22 plan-7 OXB 0.020 +B22 plan-8 C23 0.020 +B22 plan-8 C24 0.020 +B22 plan-8 OXC 0.020 +B22 plan-8 OXD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B22 ring-1 C11 YES +B22 ring-1 C12 YES +B22 ring-1 C13 YES +B22 ring-1 C14 YES +B22 ring-1 C15 YES +B22 ring-1 C16 YES +B22 ring-2 C1 YES +B22 ring-2 C2 YES +B22 ring-2 C3 YES +B22 ring-2 C4 YES +B22 ring-2 C5 YES +B22 ring-2 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B22 acedrg 290 "dictionary generator" +B22 acedrg_database 12 "data source" +B22 rdkit 2019.09.1 "Chemoinformatics tool" +B22 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +B22 servalcat 0.4.62 'optimization tool' diff --git a/b/B30.cif b/b/B30.cif index 18f096f896..fbd57b6daf 100644 --- a/b/B30.cif +++ b/b/B30.cif @@ -7,58 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B30 B30 '"{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOY' NON-POLYMER 40 25 . +B30 B30 "{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER" NON-POLYMER 39 24 . data_comp_B30 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B30 OXD O O -0.500 0.000 0.000 0.000 -B30 C15 C C 0.000 0.037 -0.037 1.250 -B30 OXC O O2 -0.500 0.165 -1.093 1.907 -B30 CU CU CU 0.000 1.056 -0.664 3.098 -B30 OXB O O2 -0.500 1.191 -0.128 4.560 -B30 C13 C C 0.000 0.596 0.972 4.516 -B30 OXA O O -0.500 1.124 2.098 4.648 -B30 C12 C CH2 0.000 -0.937 0.677 4.277 -B30 H122 H H 0.000 -1.577 1.105 5.051 -B30 H121 H H 0.000 -1.154 -0.389 4.176 -B30 C14 C CH2 0.000 -0.062 1.198 2.107 -B30 H141 H H 0.000 -0.031 2.024 1.394 -B30 H142 H H 0.000 0.858 1.191 2.695 -B30 N11 N NT 0.000 -1.196 1.360 2.985 -B30 C10 C CH2 0.000 -2.366 0.723 2.374 -B30 H101 H H 0.000 -3.174 0.668 3.107 -B30 H102 H H 0.000 -2.102 -0.285 2.049 -B30 C9 C CH2 0.000 -2.824 1.547 1.168 -B30 H91 H H 0.000 -2.014 1.602 0.437 -B30 H92 H H 0.000 -3.086 2.556 1.495 -B30 N8 N NH1 0.000 -3.994 0.911 0.557 -B30 HN8 H H 0.000 -4.367 0.058 0.949 -B30 C7 C C 0.000 -4.572 1.464 -0.527 -B30 O7 O O 0.000 -4.124 2.491 -0.998 -B30 C1 C CR6 0.000 -5.752 0.822 -1.144 -B30 C6 C CR16 0.000 -6.269 -0.359 -0.606 -B30 H6 H H 0.000 -5.804 -0.809 0.262 -B30 C5 C CR16 0.000 -7.373 -0.950 -1.183 -B30 H5 H H 0.000 -7.781 -1.861 -0.762 -B30 C4 C CR6 0.000 -7.962 -0.383 -2.300 -B30 C3 C CR16 0.000 -7.455 0.787 -2.838 -B30 H3 H H 0.000 -7.923 1.228 -3.709 -B30 C2 C CR16 0.000 -6.353 1.392 -2.266 -B30 H2 H H 0.000 -5.957 2.307 -2.688 -B30 S S ST 0.000 -9.368 -1.148 -3.035 -B30 O1 O OS 0.000 -10.037 -0.120 -3.752 -B30 O2 O OS 0.000 -9.947 -1.950 -2.016 -B30 N1 N NH2 0.000 -8.813 -2.207 -4.180 -B30 HN12 H H 0.000 -9.461 -2.765 -4.734 -B30 HN11 H H 0.000 -7.814 -2.318 -4.349 +B30 CU CU CU CU 2.00 13.942 -3.194 3.950 +B30 S S S S3 0 10.436 -0.759 14.024 +B30 O1 O1 O O 0 9.675 0.308 13.460 +B30 O2 O2 O O 0 9.757 -1.932 14.464 +B30 N1 N1 N N32 0 11.206 -0.158 15.294 +B30 C1 C1 C CR6 0 13.510 -2.077 10.944 +B30 C2 C2 C CR16 0 13.772 -2.203 12.301 +B30 C3 C3 C CR16 0 12.842 -1.804 13.241 +B30 C4 C4 C CR6 0 11.632 -1.268 12.823 +B30 C5 C5 C CR16 0 11.353 -1.143 11.469 +B30 C6 C6 C CR16 0 12.291 -1.546 10.540 +B30 C7 C7 C C 0 14.525 -2.520 9.928 +B30 O7 O7 O O 0 14.757 -3.722 9.774 +B30 N8 N8 N NH1 0 15.126 -1.559 9.208 +B30 C9 C9 C CH2 0 16.066 -1.816 8.123 +B30 C10 C10 C CH2 0 15.356 -2.092 6.805 +B30 N11 N11 N N30 0 16.210 -2.816 5.831 +B30 C12 C12 C CH2 0 16.631 -2.141 4.565 +B30 C13 C13 C C 0 15.509 -1.447 3.779 +B30 OXA OXA O O 0 15.390 -0.214 3.941 +B30 OXB OXB O OC -1 14.797 -2.147 3.028 +B30 C14 C14 C CH2 0 16.046 -4.298 5.753 +B30 C15 C15 C C 0 14.950 -4.787 4.800 +B30 OXC OXC O OC -1 13.814 -4.277 4.894 +B30 OXD OXD O O 0 15.273 -5.676 3.983 +B30 HN11 HN11 H H 0 11.736 0.490 15.097 +B30 HN12 HN12 H H 0 11.522 -0.761 15.819 +B30 H2 H2 H H 0 14.593 -2.564 12.589 +B30 H3 H3 H H 0 13.029 -1.891 14.155 +B30 H5 H5 H H 0 10.535 -0.783 11.187 +B30 H6 H6 H H 0 12.100 -1.457 9.621 +B30 HN8 HN8 H H 0 14.946 -0.725 9.375 +B30 H91 H91 H H 0 16.631 -2.581 8.358 +B30 H92 H92 H H 0 16.649 -1.036 8.020 +B30 H101 H101 H H 0 15.068 -1.233 6.429 +B30 H102 H102 H H 0 14.547 -2.618 6.988 +B30 H121 H121 H H 0 17.057 -2.796 3.976 +B30 H122 H122 H H 0 17.309 -1.473 4.786 +B30 H141 H141 H H 0 15.854 -4.646 6.647 +B30 H142 H142 H H 0 16.897 -4.691 5.472 loop_ _chem_comp_tree.comp_id @@ -66,99 +68,144 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B30 OXD n/a C15 START -B30 C15 OXD C14 . -B30 OXC C15 CU . -B30 CU OXC OXB . -B30 OXB CU C13 . -B30 C13 OXB C12 . -B30 OXA C13 . . -B30 C12 C13 H121 . -B30 H122 C12 . . -B30 H121 C12 . . -B30 C14 C15 N11 . -B30 H141 C14 . . -B30 H142 C14 . . -B30 N11 C14 C10 . -B30 C10 N11 C9 . -B30 H101 C10 . . -B30 H102 C10 . . -B30 C9 C10 N8 . -B30 H91 C9 . . -B30 H92 C9 . . -B30 N8 C9 C7 . -B30 HN8 N8 . . -B30 C7 N8 C1 . -B30 O7 C7 . . -B30 C1 C7 C6 . -B30 C6 C1 C5 . -B30 H6 C6 . . -B30 C5 C6 C4 . -B30 H5 C5 . . -B30 C4 C5 S . -B30 C3 C4 C2 . -B30 H3 C3 . . -B30 C2 C3 H2 . -B30 H2 C2 . . -B30 S C4 N1 . -B30 O1 S . . -B30 O2 S . . -B30 N1 S HN11 . -B30 HN12 N1 . . -B30 HN11 N1 . END -B30 C1 C2 . ADD -B30 N11 C12 . ADD +B30 OXD n/a C15 START +B30 C15 OXD C14 . +B30 OXC C15 CU . +B30 CU OXC OXB . +B30 OXB CU C13 . +B30 C13 OXB C12 . +B30 OXA C13 . . +B30 C12 C13 H121 . +B30 H122 C12 . . +B30 H121 C12 . . +B30 C14 C15 N11 . +B30 H141 C14 . . +B30 H142 C14 . . +B30 N11 C14 C10 . +B30 C10 N11 C9 . +B30 H101 C10 . . +B30 H102 C10 . . +B30 C9 C10 N8 . +B30 H91 C9 . . +B30 H92 C9 . . +B30 N8 C9 C7 . +B30 HN8 N8 . . +B30 C7 N8 C1 . +B30 O7 C7 . . +B30 C1 C7 C6 . +B30 C6 C1 C5 . +B30 H6 C6 . . +B30 C5 C6 C4 . +B30 H5 C5 . . +B30 C4 C5 S . +B30 C3 C4 C2 . +B30 H3 C3 . . +B30 C2 C3 H2 . +B30 H2 C2 . . +B30 S C4 N1 . +B30 O1 S . . +B30 O2 S . . +B30 N1 S HN11 . +B30 HN12 N1 . . +B30 HN11 N1 . END +B30 C1 C2 . ADD +B30 N11 C12 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B30 S S(C[6a]C[6a]2)(NHH)(O)2 +B30 O1 O(SC[6a]NO) +B30 O2 O(SC[6a]NO) +B30 N1 N(SC[6a]OO)(H)2 +B30 C1 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +B30 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B30 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +B30 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +B30 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +B30 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B30 C7 C(C[6a]C[6a]2)(NCH)(O) +B30 O7 O(CC[6a]N) +B30 N8 N(CC[6a]O)(CCHH)(H) +B30 C9 C(CHHN)(NCH)(H)2 +B30 C10 C(CHHN)(NCC)(H)2 +B30 N11 N(CCHH)3 +B30 C12 C(COO)(NCC)(H)2 +B30 C13 C(CHHN)(O)2 +B30 OXA O(CCO) +B30 OXB O(CCO) +B30 C14 C(COO)(NCC)(H)2 +B30 C15 C(CHHN)(O)2 +B30 OXC O(CCO) +B30 OXD O(CCO) +B30 HN11 H(NHS) +B30 HN12 H(NHS) +B30 H2 H(C[6a]C[6a]2) +B30 H3 H(C[6a]C[6a]2) +B30 H5 H(C[6a]C[6a]2) +B30 H6 H(C[6a]C[6a]2) +B30 HN8 H(NCC) +B30 H91 H(CCHN) +B30 H92 H(CCHN) +B30 H101 H(CCHN) +B30 H102 H(CCHN) +B30 H121 H(CCHN) +B30 H122 H(CCHN) +B30 H141 H(CCHN) +B30 H142 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B30 O1 S double 1.436 0.020 1.436 0.020 -B30 O2 S double 1.436 0.020 1.436 0.020 -B30 N1 S single 1.600 0.020 1.600 0.020 -B30 S C4 single 1.595 0.020 1.595 0.020 -B30 HN11 N1 single 1.036 0.016 0.914 0.007 -B30 HN12 N1 single 1.036 0.016 0.914 0.007 -B30 C1 C2 single 1.390 0.020 1.390 0.020 -B30 C6 C1 double 1.390 0.020 1.390 0.020 -B30 C1 C7 single 1.500 0.020 1.500 0.020 -B30 C2 C3 double 1.390 0.020 1.390 0.020 -B30 H2 C2 single 1.082 0.013 0.975 0.010 -B30 C3 C4 single 1.390 0.020 1.390 0.020 -B30 H3 C3 single 1.082 0.013 0.975 0.010 -B30 C4 C5 double 1.390 0.020 1.390 0.020 -B30 C5 C6 single 1.390 0.020 1.390 0.020 -B30 H5 C5 single 1.082 0.013 0.975 0.010 -B30 H6 C6 single 1.082 0.013 0.975 0.010 -B30 O7 C7 double 1.220 0.020 1.220 0.020 -B30 C7 N8 single 1.330 0.020 1.330 0.020 -B30 N8 C9 single 1.450 0.020 1.450 0.020 -B30 HN8 N8 single 1.016 0.010 0.899 0.007 -B30 C9 C10 single 1.524 0.020 1.524 0.020 -B30 H91 C9 single 1.089 0.010 0.989 0.005 -B30 H92 C9 single 1.089 0.010 0.989 0.005 -B30 C10 N11 single 1.469 0.020 1.469 0.020 -B30 H101 C10 single 1.089 0.010 0.989 0.005 -B30 H102 C10 single 1.089 0.010 0.989 0.005 -B30 N11 C12 single 1.469 0.020 1.469 0.020 -B30 N11 C14 single 1.469 0.020 1.469 0.020 -B30 C12 C13 single 1.510 0.020 1.510 0.020 -B30 H121 C12 single 1.089 0.010 0.989 0.005 -B30 H122 C12 single 1.089 0.010 0.989 0.005 -B30 OXA C13 deloc 1.220 0.020 1.220 0.020 -B30 C13 OXB deloc 1.454 0.020 1.454 0.020 -B30 OXB CU single 2.010 0.020 2.010 0.020 -B30 C14 C15 single 1.510 0.020 1.510 0.020 -B30 H141 C14 single 1.089 0.010 0.989 0.005 -B30 H142 C14 single 1.089 0.010 0.989 0.005 -B30 OXC C15 deloc 1.454 0.020 1.454 0.020 -B30 C15 OXD deloc 1.220 0.020 1.220 0.020 -B30 CU OXC single 2.010 0.020 2.010 0.020 +B30 OXB CU SING n 2.08 0.22 2.08 0.22 +B30 OXC CU SING n 2.08 0.22 2.08 0.22 +B30 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +B30 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +B30 S N1 SINGLE n 1.602 0.0108 1.602 0.0108 +B30 S C4 SINGLE n 1.767 0.0100 1.767 0.0100 +B30 C1 C2 DOUBLE y 1.389 0.0100 1.389 0.0100 +B30 C1 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +B30 C1 C7 SINGLE n 1.501 0.0108 1.501 0.0108 +B30 C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +B30 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +B30 C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +B30 C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +B30 C7 O7 DOUBLE n 1.230 0.0143 1.230 0.0143 +B30 C7 N8 SINGLE n 1.337 0.0100 1.337 0.0100 +B30 N8 C9 SINGLE n 1.454 0.0100 1.454 0.0100 +B30 C9 C10 SINGLE n 1.519 0.0138 1.519 0.0138 +B30 C10 N11 SINGLE n 1.470 0.0104 1.470 0.0104 +B30 N11 C12 SINGLE n 1.462 0.0151 1.462 0.0151 +B30 N11 C14 SINGLE n 1.462 0.0151 1.462 0.0151 +B30 C12 C13 SINGLE n 1.518 0.0200 1.518 0.0200 +B30 C13 OXA DOUBLE n 1.249 0.0161 1.249 0.0161 +B30 C13 OXB SINGLE n 1.249 0.0161 1.249 0.0161 +B30 C14 C15 SINGLE n 1.518 0.0200 1.518 0.0200 +B30 C15 OXC SINGLE n 1.249 0.0161 1.249 0.0161 +B30 C15 OXD DOUBLE n 1.249 0.0161 1.249 0.0161 +B30 N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +B30 N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +B30 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +B30 C3 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +B30 C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +B30 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +B30 N8 HN8 SINGLE n 1.013 0.0120 0.868 0.0200 +B30 C9 H91 SINGLE n 1.092 0.0100 0.979 0.0175 +B30 C9 H92 SINGLE n 1.092 0.0100 0.979 0.0175 +B30 C10 H101 SINGLE n 1.092 0.0100 0.981 0.0155 +B30 C10 H102 SINGLE n 1.092 0.0100 0.981 0.0155 +B30 C12 H121 SINGLE n 1.092 0.0100 0.978 0.0115 +B30 C12 H122 SINGLE n 1.092 0.0100 0.978 0.0115 +B30 C14 H141 SINGLE n 1.092 0.0100 0.978 0.0115 +B30 C14 H142 SINGLE n 1.092 0.0100 0.978 0.0115 loop_ _chem_comp_angle.comp_id @@ -167,75 +214,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B30 OXD C15 OXC 119.000 3.000 -B30 OXD C15 C14 120.500 3.000 -B30 OXC C15 C14 120.000 3.000 -B30 C15 OXC CU 120.000 3.000 -B30 OXC CU OXB 144.000 3.000 -B30 CU OXB C13 120.000 3.000 -B30 OXB C13 OXA 119.000 3.000 -B30 OXB C13 C12 120.000 3.000 -B30 OXA C13 C12 120.500 3.000 -B30 C13 C12 H122 109.470 3.000 -B30 C13 C12 H121 109.470 3.000 -B30 C13 C12 N11 109.500 3.000 -B30 H122 C12 H121 107.900 3.000 -B30 H122 C12 N11 109.470 3.000 -B30 H121 C12 N11 109.470 3.000 -B30 C15 C14 H141 109.470 3.000 -B30 C15 C14 H142 109.470 3.000 -B30 C15 C14 N11 109.500 3.000 -B30 H141 C14 H142 107.900 3.000 -B30 H141 C14 N11 109.470 3.000 -B30 H142 C14 N11 109.470 3.000 -B30 C14 N11 C10 109.470 3.000 -B30 C14 N11 C12 109.470 3.000 -B30 C10 N11 C12 109.470 3.000 -B30 N11 C10 H101 109.470 3.000 -B30 N11 C10 H102 109.470 3.000 -B30 N11 C10 C9 109.470 3.000 -B30 H101 C10 H102 107.900 3.000 -B30 H101 C10 C9 109.470 3.000 -B30 H102 C10 C9 109.470 3.000 -B30 C10 C9 H91 109.470 3.000 -B30 C10 C9 H92 109.470 3.000 -B30 C10 C9 N8 112.000 3.000 -B30 H91 C9 H92 107.900 3.000 -B30 H91 C9 N8 109.470 3.000 -B30 H92 C9 N8 109.470 3.000 -B30 C9 N8 HN8 118.500 3.000 -B30 C9 N8 C7 121.500 3.000 -B30 HN8 N8 C7 120.000 3.000 -B30 N8 C7 O7 123.000 3.000 -B30 N8 C7 C1 120.000 3.000 -B30 O7 C7 C1 120.500 3.000 -B30 C7 C1 C6 120.000 3.000 -B30 C7 C1 C2 120.000 3.000 -B30 C6 C1 C2 120.000 3.000 -B30 C1 C6 H6 120.000 3.000 -B30 C1 C6 C5 120.000 3.000 -B30 H6 C6 C5 120.000 3.000 -B30 C6 C5 H5 120.000 3.000 -B30 C6 C5 C4 120.000 3.000 -B30 H5 C5 C4 120.000 3.000 -B30 C5 C4 C3 120.000 3.000 -B30 C5 C4 S 120.000 3.000 -B30 C3 C4 S 120.000 3.000 -B30 C4 C3 H3 120.000 3.000 -B30 C4 C3 C2 120.000 3.000 -B30 H3 C3 C2 120.000 3.000 -B30 C3 C2 H2 120.000 3.000 -B30 C3 C2 C1 120.000 3.000 -B30 H2 C2 C1 120.000 3.000 -B30 C4 S O1 109.500 3.000 -B30 C4 S O2 109.500 3.000 -B30 C4 S N1 109.500 3.000 -B30 O1 S O2 109.500 3.000 -B30 O1 S N1 109.500 3.000 -B30 O2 S N1 109.500 3.000 -B30 S N1 HN12 120.000 3.000 -B30 S N1 HN11 120.000 3.000 -B30 HN12 N1 HN11 120.000 3.000 +B30 CU OXB C13 109.47 5.0 +B30 CU OXC C15 109.47 5.0 +B30 O1 S O2 119.006 1.50 +B30 O1 S N1 107.150 1.50 +B30 O1 S C4 107.403 1.50 +B30 O2 S N1 107.150 1.50 +B30 O2 S C4 107.403 1.50 +B30 N1 S C4 108.409 1.50 +B30 S N1 HN11 113.417 3.00 +B30 S N1 HN12 113.417 3.00 +B30 HN11 N1 HN12 116.246 3.00 +B30 C2 C1 C6 119.086 1.50 +B30 C2 C1 C7 120.457 3.00 +B30 C6 C1 C7 120.457 3.00 +B30 C1 C2 C3 120.731 1.50 +B30 C1 C2 H2 119.876 1.50 +B30 C3 C2 H2 119.392 1.50 +B30 C2 C3 C4 119.458 1.50 +B30 C2 C3 H3 120.330 1.50 +B30 C4 C3 H3 120.213 1.50 +B30 S C4 C3 119.732 1.50 +B30 S C4 C5 119.732 1.50 +B30 C3 C4 C5 120.535 1.50 +B30 C4 C5 C6 119.458 1.50 +B30 C4 C5 H5 120.213 1.50 +B30 C6 C5 H5 120.330 1.50 +B30 C1 C6 C5 120.731 1.50 +B30 C1 C6 H6 119.876 1.50 +B30 C5 C6 H6 119.392 1.50 +B30 C1 C7 O7 120.935 1.50 +B30 C1 C7 N8 116.944 1.50 +B30 O7 C7 N8 122.121 1.50 +B30 C7 N8 C9 122.092 1.50 +B30 C7 N8 HN8 119.596 3.00 +B30 C9 N8 HN8 118.321 3.00 +B30 N8 C9 C10 111.230 2.73 +B30 N8 C9 H91 108.948 1.50 +B30 N8 C9 H92 108.948 1.50 +B30 C10 C9 H91 109.465 1.50 +B30 C10 C9 H92 109.465 1.50 +B30 H91 C9 H92 107.969 1.50 +B30 C9 C10 N11 112.766 3.00 +B30 C9 C10 H101 108.988 1.50 +B30 C9 C10 H102 108.988 1.50 +B30 N11 C10 H101 109.141 1.50 +B30 N11 C10 H102 109.141 1.50 +B30 H101 C10 H102 107.919 1.50 +B30 C10 N11 C12 112.224 3.00 +B30 C10 N11 C14 112.224 3.00 +B30 C12 N11 C14 114.067 1.50 +B30 N11 C12 C13 113.086 1.50 +B30 N11 C12 H121 108.858 1.50 +B30 N11 C12 H122 108.858 1.50 +B30 C13 C12 H121 108.753 1.50 +B30 C13 C12 H122 108.753 1.50 +B30 H121 C12 H122 107.736 1.69 +B30 C12 C13 OXA 117.195 2.24 +B30 C12 C13 OXB 117.195 2.24 +B30 OXA C13 OXB 125.611 1.50 +B30 N11 C14 C15 113.086 1.50 +B30 N11 C14 H141 108.858 1.50 +B30 N11 C14 H142 108.858 1.50 +B30 C15 C14 H141 108.753 1.50 +B30 C15 C14 H142 108.753 1.50 +B30 H141 C14 H142 107.736 1.69 +B30 C14 C15 OXC 117.195 2.24 +B30 C14 C15 OXD 117.195 2.24 +B30 OXC C15 OXD 125.611 1.50 +B30 OXC CU OXB 163.346 5.0 loop_ _chem_comp_tor.comp_id @@ -247,27 +294,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B30 var_1 OXD C15 OXC CU 143.386 20.000 1 -B30 var_2 C15 OXC CU OXB 0.000 20.000 1 -B30 var_3 C13 OXB CU OXC 0.000 20.000 1 -B30 var_4 CU OXB C13 C12 67.308 20.000 1 -B30 var_5 OXB C13 C12 N11 -119.183 20.000 3 -B30 var_6 OXD C15 C14 N11 115.502 20.000 3 -B30 var_7 C15 C14 N11 C10 -31.852 20.000 1 -B30 var_8 C14 N11 C12 C13 38.089 20.000 1 -B30 var_9 C14 N11 C10 C9 -70.907 20.000 1 -B30 var_10 N11 C10 C9 N8 -179.976 20.000 3 -B30 var_11 C10 C9 N8 C7 -179.990 20.000 3 -B30 CONST_1 C9 N8 C7 C1 180.000 0.000 0 -B30 var_12 N8 C7 C1 C6 -0.065 20.000 1 -B30 CONST_2 C7 C1 C2 C3 180.000 0.000 0 -B30 CONST_3 C7 C1 C6 C5 180.000 0.000 0 -B30 CONST_4 C1 C6 C5 C4 0.000 0.000 0 -B30 CONST_5 C6 C5 C4 S 180.000 0.000 0 -B30 CONST_6 C5 C4 C3 C2 0.000 0.000 0 -B30 CONST_7 C4 C3 C2 C1 0.000 0.000 0 -B30 var_13 C5 C4 S N1 -90.308 20.000 1 -B30 var_14 C4 S N1 HN11 -0.034 20.000 1 +B30 sp3_sp3_2 HN11 N1 S O1 -60.000 10.0 3 +B30 sp2_sp3_1 C3 C4 S O1 150.000 20.0 6 +B30 sp2_sp2_29 C1 C7 N8 C9 180.000 5.0 2 +B30 sp2_sp2_32 O7 C7 N8 HN8 180.000 5.0 2 +B30 sp2_sp3_8 C7 N8 C9 C10 120.000 20.0 6 +B30 sp3_sp3_7 N11 C10 C9 N8 180.000 10.0 3 +B30 sp3_sp3_17 C9 C10 N11 C12 -60.000 10.0 3 +B30 sp3_sp3_22 C13 C12 N11 C10 180.000 10.0 3 +B30 sp3_sp3_29 C15 C14 N11 C10 -60.000 10.0 3 +B30 sp2_sp3_14 OXA C13 C12 N11 120.000 20.0 6 +B30 sp2_sp3_20 OXC C15 C14 N11 120.000 20.0 6 +B30 sp2_sp2_25 C2 C1 C7 N8 180.000 5.0 2 +B30 sp2_sp2_28 C6 C1 C7 O7 180.000 5.0 2 +B30 const_sp2_sp2_1 C6 C1 C2 C3 0.000 0.0 1 +B30 const_sp2_sp2_4 C7 C1 C2 H2 0.000 0.0 1 +B30 const_21 C2 C1 C6 C5 0.000 0.0 1 +B30 const_24 C7 C1 C6 H6 0.000 0.0 1 +B30 const_sp2_sp2_5 C1 C2 C3 C4 0.000 0.0 1 +B30 const_sp2_sp2_8 H2 C2 C3 H3 0.000 0.0 1 +B30 const_sp2_sp2_9 C2 C3 C4 C5 0.000 0.0 1 +B30 const_12 H3 C3 C4 S 0.000 0.0 1 +B30 const_13 C3 C4 C5 C6 0.000 0.0 1 +B30 const_16 S C4 C5 H5 0.000 0.0 1 +B30 const_17 C4 C5 C6 C1 0.000 0.0 1 +B30 const_20 H5 C5 C6 H6 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -277,50 +328,68 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -B30 chir_01 S O1 O2 N1 negativ . . . . . -B30 chir_02 N11 C10 C12 C14 negativ . . . . . -B30 chir_03 CU . . OXC cross5 . OXB . . . +B30 chir_1 S O1 O2 N1 both +B30 chir_2 N11 C12 C14 C10 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B30 plan-1 N1 0.020 -B30 plan-1 S 0.020 -B30 plan-1 HN11 0.020 -B30 plan-1 HN12 0.020 -B30 plan-2 C1 0.020 -B30 plan-2 C2 0.020 -B30 plan-2 C6 0.020 -B30 plan-2 C7 0.020 -B30 plan-2 C3 0.020 -B30 plan-2 C4 0.020 -B30 plan-2 C5 0.020 -B30 plan-2 H2 0.020 -B30 plan-2 H3 0.020 -B30 plan-2 S 0.020 -B30 plan-2 H5 0.020 -B30 plan-2 H6 0.020 -B30 plan-3 C7 0.020 -B30 plan-3 C1 0.020 -B30 plan-3 O7 0.020 -B30 plan-3 N8 0.020 +B30 plan-1 C1 0.020 +B30 plan-1 C2 0.020 +B30 plan-1 C3 0.020 +B30 plan-1 C4 0.020 +B30 plan-1 C5 0.020 +B30 plan-1 C6 0.020 +B30 plan-1 C7 0.020 +B30 plan-1 H2 0.020 +B30 plan-1 H3 0.020 +B30 plan-1 H5 0.020 +B30 plan-1 H6 0.020 +B30 plan-1 S 0.020 +B30 plan-2 C1 0.020 +B30 plan-2 C7 0.020 +B30 plan-2 N8 0.020 +B30 plan-2 O7 0.020 +B30 plan-3 C7 0.020 +B30 plan-3 C9 0.020 B30 plan-3 HN8 0.020 -B30 plan-4 N8 0.020 -B30 plan-4 C7 0.020 -B30 plan-4 C9 0.020 -B30 plan-4 HN8 0.020 -B30 plan-5 C13 0.020 -B30 plan-5 C12 0.020 -B30 plan-5 OXA 0.020 -B30 plan-5 OXB 0.020 -B30 plan-6 C15 0.020 -B30 plan-6 C14 0.020 -B30 plan-6 OXC 0.020 -B30 plan-6 OXD 0.020 +B30 plan-3 N8 0.020 +B30 plan-4 C12 0.020 +B30 plan-4 C13 0.020 +B30 plan-4 OXA 0.020 +B30 plan-4 OXB 0.020 +B30 plan-5 C14 0.020 +B30 plan-5 C15 0.020 +B30 plan-5 OXC 0.020 +B30 plan-5 OXD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B30 ring-1 C1 YES +B30 ring-1 C2 YES +B30 ring-1 C3 YES +B30 ring-1 C4 YES +B30 ring-1 C5 YES +B30 ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B30 acedrg 289 "dictionary generator" +B30 acedrg_database 12 "data source" +B30 rdkit 2019.09.1 "Chemoinformatics tool" +B30 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +B30 servalcat 0.4.62 'optimization tool' diff --git a/b/B9F.cif b/b/B9F.cif new file mode 100644 index 0000000000..30def0590f --- /dev/null +++ b/b/B9F.cif @@ -0,0 +1,496 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +B9F B9F . NON-POLYMER 51 25 . + +data_comp_B9F + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +B9F FE1 FE1 FE FE 2.00 -16.218 43.081 15.530 +B9F O12 O12 O OH1 0 -13.410 44.789 16.621 +B9F C11 C11 C CH1 0 -14.647 45.260 17.191 +B9F C17 C17 C CR5 -1 -15.761 44.930 16.232 +B9F C16 C16 C CR15 0 -17.046 44.574 16.629 +B9F C15 C15 C CR15 0 -17.823 44.336 15.467 +B9F C14 C14 C CR15 0 -16.990 44.554 14.350 +B9F C18 C18 C CR15 0 -15.710 44.923 14.840 +B9F C10 C10 C CH2 0 -14.657 46.746 17.570 +B9F C9 C9 C CH2 0 -13.838 47.745 16.720 +B9F C8 C8 C CH2 0 -12.599 48.366 17.373 +B9F C7 C7 C CH2 0 -11.504 48.878 16.425 +B9F C2 C2 C CH1 0 -10.218 48.045 16.328 +B9F C4 C4 C CH1 0 -9.285 48.212 15.078 +B9F N2 N2 N NH1 0 -9.033 49.570 14.642 +B9F C3 C3 C CR5 0 -7.729 49.904 14.643 +B9F O3 O3 O O 0 -7.255 50.993 14.286 +B9F S1 S1 S S2 0 -9.107 48.394 17.725 +B9F C6 C6 C CH2 0 -7.817 47.419 16.965 +B9F C5 C5 C CH1 0 -7.863 47.725 15.467 +B9F N1 N1 N NH1 0 -7.030 48.846 15.091 +B9F C19 C19 C CR15 0 -16.138 41.413 16.700 +B9F C20 C20 C CR15 0 -14.841 41.774 16.272 +B9F C21 C21 C CR15 -1 -14.825 41.753 14.859 +B9F C22 C22 C CR15 0 -16.113 41.379 14.414 +B9F C23 C23 C CR15 0 -16.924 41.169 15.551 +B9F H1 H1 H H 0 -12.790 44.811 17.208 +B9F H2 H2 H H 0 -14.801 44.752 18.032 +B9F H3 H3 H H 0 -17.339 44.505 17.522 +B9F H4 H4 H H 0 -18.728 44.080 15.445 +B9F H5 H5 H H 0 -17.237 44.470 13.446 +B9F H6 H6 H H 0 -14.950 45.130 14.321 +B9F H7 H7 H H 0 -14.359 46.817 18.503 +B9F H8 H8 H H 0 -15.590 47.053 17.571 +B9F H9 H9 H H 0 -14.434 48.482 16.462 +B9F H10 H10 H H 0 -13.563 47.304 15.885 +B9F H11 H11 H H 0 -12.207 47.705 17.987 +B9F H12 H12 H H 0 -12.898 49.117 17.931 +B9F H13 H13 H H 0 -11.256 49.782 16.713 +B9F H14 H14 H H 0 -11.884 48.962 15.524 +B9F H15 H15 H H 0 -10.477 47.080 16.380 +B9F H16 H16 H H 0 -9.632 47.681 14.322 +B9F H17 H17 H H 0 -9.641 50.126 14.386 +B9F H18 H18 H H 0 -7.973 46.454 17.125 +B9F H19 H19 H H 0 -6.934 47.661 17.340 +B9F H20 H20 H H 0 -7.614 46.926 14.944 +B9F H21 H21 H H 0 -6.169 48.855 15.150 +B9F H22 H22 H H 0 -16.427 41.347 17.593 +B9F H23 H23 H H 0 -14.114 41.990 16.830 +B9F H24 H24 H H 0 -14.087 41.952 14.311 +B9F H25 H25 H H 0 -16.383 41.286 13.518 +B9F H26 H26 H H 0 -17.829 40.912 15.545 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B9F O12 O(CC[5a]CH)(H) +B9F C11 C(C[5a]C[5a]2)(CCHH)(OH)(H) +B9F C17 C[5a](C[5a]C[5a]H)2(CCHO){2|H<1>} +B9F C16 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +B9F C15 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +B9F C14 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +B9F C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +B9F C10 C(CC[5a]HO)(CCHH)(H)2 +B9F C9 C(CCHH)2(H)2 +B9F C8 C(CC[5]HH)(CCHH)(H)2 +B9F C7 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +B9F C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +B9F C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +B9F N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +B9F C3 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +B9F O3 O(C[5]N[5]2) +B9F S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +B9F C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +B9F C5 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +B9F N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +B9F C19 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F C20 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F C21 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F C22 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F C23 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +B9F H1 H(OC) +B9F H2 H(CC[5a]CO) +B9F H3 H(C[5a]C[5a]2) +B9F H4 H(C[5a]C[5a]2) +B9F H5 H(C[5a]C[5a]2) +B9F H6 H(C[5a]C[5a]2) +B9F H7 H(CCCH) +B9F H8 H(CCCH) +B9F H9 H(CCCH) +B9F H10 H(CCCH) +B9F H11 H(CCCH) +B9F H12 H(CCCH) +B9F H13 H(CC[5]CH) +B9F H14 H(CC[5]CH) +B9F H15 H(C[5]C[5,5]S[5]C) +B9F H16 H(C[5,5]C[5,5]C[5]N[5]) +B9F H17 H(N[5]C[5,5]C[5]) +B9F H18 H(C[5]C[5,5]S[5]H) +B9F H19 H(C[5]C[5,5]S[5]H) +B9F H20 H(C[5,5]C[5,5]C[5]N[5]) +B9F H21 H(N[5]C[5,5]C[5]) +B9F H22 H(C[5a]C[5a]2) +B9F H23 H(C[5a]C[5a]2) +B9F H24 H(C[5a]C[5a]2) +B9F H25 H(C[5a]C[5a]2) +B9F H26 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +B9F C17 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C16 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C15 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C14 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C18 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C19 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C20 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C21 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C22 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C23 FE1 SING n 2.04 0.02 2.04 0.02 +B9F O12 C11 SINGLE n 1.435 0.0123 1.435 0.0123 +B9F C11 C17 SINGLE n 1.504 0.0100 1.504 0.0100 +B9F C11 C10 SINGLE n 1.526 0.0100 1.526 0.0100 +B9F C17 C16 SINGLE y 1.372 0.0165 1.372 0.0165 +B9F C17 C18 SINGLE y 1.372 0.0165 1.372 0.0165 +B9F C16 C15 DOUBLE y 1.423 0.0200 1.423 0.0200 +B9F C15 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +B9F C14 C18 DOUBLE y 1.423 0.0200 1.423 0.0200 +B9F C10 C9 SINGLE n 1.523 0.0189 1.523 0.0189 +B9F C9 C8 SINGLE n 1.523 0.0122 1.523 0.0122 +B9F C8 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +B9F C7 C2 SINGLE n 1.519 0.0178 1.519 0.0178 +B9F C2 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +B9F C2 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +B9F C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +B9F C4 C5 SINGLE n 1.547 0.0194 1.547 0.0194 +B9F N2 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +B9F C3 O3 DOUBLE n 1.240 0.0100 1.240 0.0100 +B9F C3 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +B9F S1 C6 SINGLE n 1.787 0.0200 1.787 0.0200 +B9F C6 C5 SINGLE n 1.529 0.0100 1.529 0.0100 +B9F C5 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +B9F C19 C20 DOUBLE y 1.411 0.0182 1.411 0.0182 +B9F C19 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +B9F C20 C21 SINGLE y 1.411 0.0182 1.411 0.0182 +B9F C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +B9F C22 C23 DOUBLE y 1.411 0.0182 1.411 0.0182 +B9F O12 H1 SINGLE n 0.972 0.0180 0.853 0.0200 +B9F C11 H2 SINGLE n 1.092 0.0100 0.995 0.0100 +B9F C16 H3 SINGLE n 1.085 0.0150 0.943 0.0157 +B9F C15 H4 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C14 H5 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C18 H6 SINGLE n 1.085 0.0150 0.943 0.0157 +B9F C10 H7 SINGLE n 1.092 0.0100 0.981 0.0141 +B9F C10 H8 SINGLE n 1.092 0.0100 0.981 0.0141 +B9F C9 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +B9F C9 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +B9F C8 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +B9F C8 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +B9F C7 H13 SINGLE n 1.092 0.0100 0.980 0.0163 +B9F C7 H14 SINGLE n 1.092 0.0100 0.980 0.0163 +B9F C2 H15 SINGLE n 1.092 0.0100 1.000 0.0100 +B9F C4 H16 SINGLE n 1.092 0.0100 0.987 0.0184 +B9F N2 H17 SINGLE n 1.013 0.0120 0.863 0.0172 +B9F C6 H18 SINGLE n 1.092 0.0100 0.990 0.0100 +B9F C6 H19 SINGLE n 1.092 0.0100 0.990 0.0100 +B9F C5 H20 SINGLE n 1.092 0.0100 0.987 0.0184 +B9F N1 H21 SINGLE n 1.013 0.0120 0.863 0.0172 +B9F C19 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C20 H23 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C21 H24 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C22 H25 SINGLE n 1.085 0.0150 0.941 0.0156 +B9F C23 H26 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +B9F C11 O12 H1 108.896 3.00 +B9F O12 C11 C17 108.273 2.37 +B9F O12 C11 C10 110.778 3.00 +B9F O12 C11 H2 108.156 1.50 +B9F C17 C11 C10 111.578 1.85 +B9F C17 C11 H2 108.777 1.50 +B9F C10 C11 H2 107.263 1.50 +B9F C11 C17 C16 126.210 2.91 +B9F C11 C17 C18 126.210 2.91 +B9F C16 C17 C18 107.579 1.50 +B9F C17 C16 C15 108.227 1.50 +B9F C17 C16 H3 125.345 2.86 +B9F C15 C16 H3 126.428 2.30 +B9F C16 C15 C14 107.983 1.50 +B9F C16 C15 H4 126.008 2.30 +B9F C14 C15 H4 126.008 2.30 +B9F C15 C14 C18 107.983 1.50 +B9F C15 C14 H5 126.008 2.30 +B9F C18 C14 H5 126.008 2.30 +B9F C17 C18 C14 108.227 1.50 +B9F C17 C18 H6 125.345 2.86 +B9F C14 C18 H6 126.428 2.30 +B9F C11 C10 C9 114.320 2.94 +B9F C11 C10 H7 108.970 1.50 +B9F C11 C10 H8 108.970 1.50 +B9F C9 C10 H7 108.791 1.50 +B9F C9 C10 H8 108.791 1.50 +B9F H7 C10 H8 107.693 2.03 +B9F C10 C9 C8 114.412 3.00 +B9F C10 C9 H9 108.791 1.50 +B9F C10 C9 H10 108.791 1.50 +B9F C8 C9 H9 108.606 1.80 +B9F C8 C9 H10 108.606 1.80 +B9F H9 C9 H10 107.566 1.82 +B9F C9 C8 C7 112.579 3.00 +B9F C9 C8 H11 108.661 1.50 +B9F C9 C8 H12 108.661 1.50 +B9F C7 C8 H11 109.093 1.50 +B9F C7 C8 H12 109.093 1.50 +B9F H11 C8 H12 107.572 1.94 +B9F C8 C7 C2 114.367 3.00 +B9F C8 C7 H13 108.645 1.50 +B9F C8 C7 H14 108.645 1.50 +B9F C2 C7 H13 108.636 1.50 +B9F C2 C7 H14 108.636 1.50 +B9F H13 C7 H14 107.591 1.50 +B9F C7 C2 C4 115.638 3.00 +B9F C7 C2 S1 112.468 3.00 +B9F C7 C2 H15 107.958 1.50 +B9F C4 C2 S1 104.439 3.00 +B9F C4 C2 H15 108.008 1.50 +B9F S1 C2 H15 107.905 1.50 +B9F C2 C4 N2 114.000 3.00 +B9F C2 C4 C5 108.461 1.50 +B9F C2 C4 H16 110.742 1.50 +B9F N2 C4 C5 102.833 1.50 +B9F N2 C4 H16 110.185 1.50 +B9F C5 C4 H16 110.728 1.50 +B9F C4 N2 C3 113.758 1.58 +B9F C4 N2 H17 124.258 3.00 +B9F C3 N2 H17 121.984 3.00 +B9F N2 C3 O3 125.896 1.55 +B9F N2 C3 N1 108.208 1.50 +B9F O3 C3 N1 125.896 1.55 +B9F C2 S1 C6 89.912 3.00 +B9F S1 C6 C5 106.405 3.00 +B9F S1 C6 H18 110.460 1.50 +B9F S1 C6 H19 110.460 1.50 +B9F C5 C6 H18 110.391 1.50 +B9F C5 C6 H19 110.391 1.50 +B9F H18 C6 H19 108.555 1.50 +B9F C4 C5 C6 108.476 3.00 +B9F C4 C5 N1 102.833 1.50 +B9F C4 C5 H20 110.728 1.50 +B9F C6 C5 N1 114.000 3.00 +B9F C6 C5 H20 110.608 1.50 +B9F N1 C5 H20 110.185 1.50 +B9F C3 N1 C5 113.758 1.58 +B9F C3 N1 H21 121.984 3.00 +B9F C5 N1 H21 124.258 3.00 +B9F C20 C19 C23 108.000 1.50 +B9F C20 C19 H22 126.000 2.30 +B9F C23 C19 H22 126.000 2.30 +B9F C19 C20 C21 108.000 1.50 +B9F C19 C20 H23 126.000 2.30 +B9F C21 C20 H23 126.000 2.30 +B9F C20 C21 C22 108.000 1.50 +B9F C20 C21 H24 126.000 2.30 +B9F C22 C21 H24 126.000 2.30 +B9F C21 C22 C23 108.000 1.50 +B9F C21 C22 H25 126.000 2.30 +B9F C23 C22 H25 126.000 2.30 +B9F C19 C23 C22 108.000 1.50 +B9F C19 C23 H26 126.000 2.30 +B9F C22 C23 H26 126.000 2.30 +B9F C16 FE1 C15 40.584 0.719 +B9F C16 FE1 C19 108.278 2.55 +B9F C16 FE1 C20 123.332 5.818 +B9F C16 FE1 C22 158.836 7.67 +B9F C16 FE1 C23 123.332 5.818 +B9F C16 FE1 C14 68.265 0.828 +B9F C16 FE1 C21 158.836 7.67 +B9F C16 FE1 C17 40.584 0.719 +B9F C16 FE1 C18 68.265 0.828 +B9F C15 FE1 C19 123.332 5.818 +B9F C15 FE1 C20 158.836 7.67 +B9F C15 FE1 C22 123.332 5.818 +B9F C15 FE1 C23 108.278 2.55 +B9F C15 FE1 C14 40.584 0.719 +B9F C15 FE1 C21 158.836 7.67 +B9F C15 FE1 C17 68.265 0.828 +B9F C15 FE1 C18 68.265 0.828 +B9F C19 FE1 C20 40.584 0.719 +B9F C19 FE1 C22 68.265 0.828 +B9F C19 FE1 C23 40.584 0.719 +B9F C19 FE1 C14 158.836 7.67 +B9F C19 FE1 C21 68.265 0.828 +B9F C19 FE1 C17 123.332 5.818 +B9F C19 FE1 C18 158.836 7.67 +B9F C20 FE1 C22 68.265 0.828 +B9F C20 FE1 C23 68.265 0.828 +B9F C20 FE1 C14 158.836 7.67 +B9F C20 FE1 C21 40.584 0.719 +B9F C20 FE1 C17 108.278 2.55 +B9F C20 FE1 C18 123.332 5.818 +B9F C22 FE1 C23 40.584 0.719 +B9F C22 FE1 C14 108.278 2.55 +B9F C22 FE1 C21 40.584 0.719 +B9F C22 FE1 C17 158.836 7.67 +B9F C22 FE1 C18 123.332 5.818 +B9F C23 FE1 C14 123.332 5.818 +B9F C23 FE1 C21 68.265 0.828 +B9F C23 FE1 C17 158.836 7.67 +B9F C23 FE1 C18 158.836 7.67 +B9F C14 FE1 C21 123.332 5.818 +B9F C14 FE1 C17 68.265 0.828 +B9F C14 FE1 C18 40.584 0.719 +B9F C21 FE1 C17 123.332 5.818 +B9F C21 FE1 C18 108.278 2.55 +B9F C17 FE1 C18 40.584 0.719 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +B9F sp3_sp3_32 C10 C11 O12 H1 60.000 10.0 3 +B9F sp3_sp3_70 C4 C2 C7 C8 180.000 10.0 3 +B9F sp3_sp3_5 C7 C2 C4 N2 60.000 10.0 3 +B9F sp3_sp3_80 C7 C2 S1 C6 60.000 10.0 3 +B9F sp2_sp3_2 C3 N2 C4 C2 120.000 20.0 6 +B9F sp3_sp3_10 C2 C4 C5 C6 -60.000 10.0 3 +B9F sp2_sp2_33 N1 C3 N2 C4 0.000 5.0 1 +B9F sp2_sp2_36 O3 C3 N2 H17 0.000 5.0 1 +B9F sp2_sp2_37 N2 C3 N1 C5 0.000 5.0 1 +B9F sp2_sp2_40 O3 C3 N1 H21 0.000 5.0 1 +B9F sp3_sp3_28 C5 C6 S1 C2 -60.000 10.0 3 +B9F sp3_sp3_19 C4 C5 C6 S1 60.000 10.0 3 +B9F sp2_sp3_7 C3 N1 C5 C4 0.000 20.0 6 +B9F sp2_sp3_13 C16 C17 C11 O12 150.000 20.0 6 +B9F sp3_sp3_34 C9 C10 C11 O12 180.000 10.0 3 +B9F const_17 C23 C19 C20 C21 0.000 0.0 1 +B9F const_20 H22 C19 C20 H23 0.000 0.0 1 +B9F const_45 C20 C19 C23 C22 0.000 0.0 1 +B9F const_48 H22 C19 C23 H26 0.000 0.0 1 +B9F const_21 C19 C20 C21 C22 0.000 0.0 1 +B9F const_24 H23 C20 C21 H24 0.000 0.0 1 +B9F const_25 C20 C21 C22 C23 0.000 0.0 1 +B9F const_28 H24 C21 C22 H25 0.000 0.0 1 +B9F const_29 C21 C22 C23 C19 0.000 0.0 1 +B9F const_32 H25 C22 C23 H26 0.000 0.0 1 +B9F const_sp2_sp2_1 C15 C16 C17 C18 0.000 0.0 1 +B9F const_sp2_sp2_4 H3 C16 C17 C11 0.000 0.0 1 +B9F const_41 C16 C17 C18 C14 0.000 0.0 1 +B9F const_44 C11 C17 C18 H6 0.000 0.0 1 +B9F const_sp2_sp2_5 C14 C15 C16 C17 0.000 0.0 1 +B9F const_sp2_sp2_8 H4 C15 C16 H3 0.000 0.0 1 +B9F const_sp2_sp2_9 C18 C14 C15 C16 0.000 0.0 1 +B9F const_12 H5 C14 C15 H4 0.000 0.0 1 +B9F const_13 C15 C14 C18 C17 0.000 0.0 1 +B9F const_16 H5 C14 C18 H6 0.000 0.0 1 +B9F sp3_sp3_43 C11 C10 C9 C8 180.000 10.0 3 +B9F sp3_sp3_52 C7 C8 C9 C10 180.000 10.0 3 +B9F sp3_sp3_61 C2 C7 C8 C9 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +B9F chir_1 C11 O12 C17 C10 positive +B9F chir_2 C2 S1 C4 C7 positive +B9F chir_3 C4 N2 C2 C5 positive +B9F chir_4 C5 N1 C6 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +B9F plan-1 C19 0.020 +B9F plan-1 C20 0.020 +B9F plan-1 C21 0.020 +B9F plan-1 C22 0.020 +B9F plan-1 C23 0.020 +B9F plan-1 H22 0.020 +B9F plan-1 H23 0.020 +B9F plan-1 H24 0.020 +B9F plan-1 H25 0.020 +B9F plan-1 H26 0.020 +B9F plan-2 C11 0.020 +B9F plan-2 C14 0.020 +B9F plan-2 C15 0.020 +B9F plan-2 C16 0.020 +B9F plan-2 C17 0.020 +B9F plan-2 C18 0.020 +B9F plan-2 H3 0.020 +B9F plan-2 H4 0.020 +B9F plan-2 H5 0.020 +B9F plan-2 H6 0.020 +B9F plan-3 C3 0.020 +B9F plan-3 C4 0.020 +B9F plan-3 H17 0.020 +B9F plan-3 N2 0.020 +B9F plan-4 C3 0.020 +B9F plan-4 N1 0.020 +B9F plan-4 N2 0.020 +B9F plan-4 O3 0.020 +B9F plan-5 C3 0.020 +B9F plan-5 C5 0.020 +B9F plan-5 H21 0.020 +B9F plan-5 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B9F ring-1 C2 NO +B9F ring-1 C4 NO +B9F ring-1 S1 NO +B9F ring-1 C6 NO +B9F ring-1 C5 NO +B9F ring-2 C4 NO +B9F ring-2 N2 NO +B9F ring-2 C3 NO +B9F ring-2 C5 NO +B9F ring-2 N1 NO +B9F ring-3 C19 YES +B9F ring-3 C20 YES +B9F ring-3 C21 YES +B9F ring-3 C22 YES +B9F ring-3 C23 YES +B9F ring-4 C17 YES +B9F ring-4 C16 YES +B9F ring-4 C15 YES +B9F ring-4 C14 YES +B9F ring-4 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B9F acedrg 290 "dictionary generator" +B9F acedrg_database 12 "data source" +B9F rdkit 2019.09.1 "Chemoinformatics tool" +B9F servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +B9F servalcat 0.4.62 'optimization tool' diff --git a/b/BAZ.cif b/b/BAZ.cif index c7f08e2c1d..79bd236116 100644 --- a/b/BAZ.cif +++ b/b/BAZ.cif @@ -7,60 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BAZ BAZ 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE' NON-POLYMER 42 26 . +BAZ BAZ "BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC" NON-POLYMER 41 25 . data_comp_BAZ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BAZ "N1'" N N 0.000 0.000 0.000 0.000 -BAZ "H1'" H H 0.000 -0.741 -0.563 -0.269 -BAZ "C7'" C C 0.000 -0.108 1.335 0.028 -BAZ "N2'" N NH2 0.000 0.967 2.033 0.383 -BAZ "H2'2" H H 0.000 0.925 3.041 0.416 -BAZ "H2'1" H H 0.000 1.824 1.554 0.619 -BAZ "C1'" C CR6 0.000 -1.293 2.012 -0.326 -BAZ "C6'" C CR16 0.000 -2.284 1.447 -1.179 -BAZ "H6'" H H 0.000 -2.198 0.417 -1.502 -BAZ "C5'" C CR56 0.000 -3.366 2.223 -1.597 -BAZ "N4'" N NR15 0.000 -4.400 1.912 -2.371 -BAZ "HN4'" H H 0.000 -4.596 0.991 -2.814 -BAZ "C8'" C CR5 0.000 -5.131 3.014 -2.463 -BAZ "N3'" N NR5 0.000 -4.602 4.017 -1.748 -BAZ "C4'" C CR56 0.000 -3.497 3.510 -1.217 -BAZ "C3'" C CR16 0.000 -2.578 4.149 -0.389 -BAZ "H3'" H H 0.000 -2.701 5.185 -0.096 -BAZ "C2'" C CR16 0.000 -1.474 3.377 0.052 -BAZ "H2'" H H 0.000 -0.741 3.840 0.701 -BAZ ZN ZN ZN 2.000 -5.380 5.762 -1.393 -BAZ N3 N NR5 0.000 -6.091 5.513 -3.557 -BAZ C4 C CR56 0.000 -6.256 6.442 -4.471 -BAZ C3 C CR16 0.000 -6.053 7.812 -4.348 -BAZ H3 H H 0.000 -5.709 8.266 -3.426 -BAZ C2 C CR16 0.000 -6.328 8.572 -5.511 -BAZ H2 H H 0.000 -6.190 9.646 -5.475 -BAZ C9 C CH2 0.000 -6.330 3.115 -3.341 -BAZ H91 H H 0.000 -7.206 3.047 -2.692 -BAZ H92 H H 0.000 -6.308 2.254 -4.011 -BAZ C8 C CR5 0.000 -6.399 4.353 -4.132 -BAZ N4 N NR15 0.000 -6.755 4.532 -5.395 -BAZ HN4 H H 0.000 -7.036 3.802 -6.081 -BAZ C5 C CR56 0.000 -6.677 5.839 -5.598 -BAZ C6 C CR16 0.000 -6.943 6.571 -6.741 -BAZ H6 H H 0.000 -7.274 6.068 -7.641 -BAZ C1 C CR6 0.000 -6.783 7.977 -6.734 -BAZ C7 C C 0.000 -7.170 8.758 -7.835 -BAZ N2 N NH2 0.000 -7.321 10.078 -7.712 -BAZ HN22 H H 0.000 -7.157 10.525 -6.821 -BAZ HN21 H H 0.000 -7.600 10.632 -8.510 -BAZ N1 N N 0.000 -7.402 8.162 -9.008 -BAZ HN1 H H 0.000 -7.309 7.204 -9.116 +BAZ ZN ZN ZN ZN 0.00 27.571 13.340 22.230 +BAZ C1 C1 C CR6 0 29.121 14.820 16.985 +BAZ C2 C2 C CR16 0 28.471 15.690 17.880 +BAZ C3 C3 C CR16 0 27.817 15.222 18.999 +BAZ C4 C4 C CR56 0 27.813 13.848 19.229 +BAZ C5 C5 C CR56 0 28.457 12.980 18.343 +BAZ C6 C6 C CR16 0 29.115 13.452 17.217 +BAZ C7 C7 C C 0 29.815 15.370 15.789 +BAZ N1 N1 N NH1 0 31.111 15.473 15.807 +BAZ N2 N2 N NH2 0 29.066 15.738 14.739 +BAZ N3 N3 N NRD5 0 27.242 13.108 20.261 +BAZ N4 N4 N NR15 0 28.261 11.717 18.862 +BAZ C8 C8 C CR5 0 27.539 11.854 19.991 +BAZ "C1'" C1' C CR6 0 30.006 10.005 26.040 +BAZ "C2'" C2' C CR16 0 29.253 11.142 26.386 +BAZ "C3'" C3' C CR16 0 28.383 11.733 25.495 +BAZ "C4'" C4' C CR56 0 28.263 11.171 24.226 +BAZ "C5'" C5' C CR56 0 29.008 10.042 23.878 +BAZ "C6'" C6' C CR16 0 29.884 9.448 24.775 +BAZ "C7'" C7' C C 0 30.933 9.402 27.035 +BAZ "N1'" N1' N NH1 0 30.580 8.306 27.641 +BAZ "N2'" N2' N NH2 0 32.101 10.019 27.265 +BAZ "N3'" N3' N NRD5 0 27.474 11.551 23.142 +BAZ "N4'" N4' N NR15 0 28.653 9.757 22.577 +BAZ "C8'" C8' C CR5 0 27.747 10.679 22.195 +BAZ C9 C9 C CH2 0 27.128 10.691 20.835 +BAZ H2 H2 H H 0 28.480 16.617 17.715 +BAZ H3 H3 H H 0 27.382 15.818 19.597 +BAZ H6 H6 H H 0 29.543 12.865 16.630 +BAZ HN1 HN1 H H 0 31.497 15.807 15.073 +BAZ HN21 HN21 H H 0 29.445 16.070 14.008 +BAZ HN22 HN22 H H 0 28.183 15.652 14.764 +BAZ HN4 HN4 H H 0 28.548 10.960 18.527 +BAZ "H2'" H2' H H 0 29.342 11.514 27.247 +BAZ "H3'" H3' H H 0 27.879 12.501 25.738 +BAZ "H6'" H6' H H 0 30.379 8.693 24.535 +BAZ "H1'" H1' H H 0 31.159 7.970 28.232 +BAZ "H2'1" H2'1 H H 0 32.680 9.689 27.851 +BAZ "H2'2" H2'2 H H 0 32.308 10.766 26.832 +BAZ "HN4'" HN4' H H 0 28.955 9.101 22.080 +BAZ H91 H91 H H 0 27.372 9.867 20.373 +BAZ H92 H92 H H 0 26.157 10.703 20.934 loop_ _chem_comp_tree.comp_id @@ -68,109 +70,156 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BAZ "N1'" n/a "C7'" START -BAZ "H1'" "N1'" . . -BAZ "C7'" "N1'" "C1'" . -BAZ "N2'" "C7'" "H2'1" . -BAZ "H2'2" "N2'" . . -BAZ "H2'1" "N2'" . . -BAZ "C1'" "C7'" "C6'" . -BAZ "C6'" "C1'" "C5'" . -BAZ "H6'" "C6'" . . -BAZ "C5'" "C6'" "N4'" . -BAZ "N4'" "C5'" "C8'" . -BAZ "HN4'" "N4'" . . -BAZ "C8'" "N4'" C9 . -BAZ "N3'" "C8'" ZN . -BAZ "C4'" "N3'" "C3'" . -BAZ "C3'" "C4'" "C2'" . -BAZ "H3'" "C3'" . . -BAZ "C2'" "C3'" "H2'" . -BAZ "H2'" "C2'" . . -BAZ ZN "N3'" N3 . -BAZ N3 ZN C4 . -BAZ C4 N3 C3 . -BAZ C3 C4 C2 . -BAZ H3 C3 . . -BAZ C2 C3 H2 . -BAZ H2 C2 . . -BAZ C9 "C8'" C8 . -BAZ H91 C9 . . -BAZ H92 C9 . . -BAZ C8 C9 N4 . -BAZ N4 C8 C5 . -BAZ HN4 N4 . . -BAZ C5 N4 C6 . -BAZ C6 C5 C1 . -BAZ H6 C6 . . -BAZ C1 C6 C7 . -BAZ C7 C1 N1 . -BAZ N2 C7 HN21 . -BAZ HN22 N2 . . -BAZ HN21 N2 . . -BAZ N1 C7 HN1 . -BAZ HN1 N1 . END -BAZ C1 C2 . ADD -BAZ C4 C5 . ADD -BAZ N3 C8 . ADD -BAZ "C1'" "C2'" . ADD -BAZ "C4'" "C5'" . ADD +BAZ "N1'" n/a "C7'" START +BAZ "H1'" "N1'" . . +BAZ "C7'" "N1'" "C1'" . +BAZ "N2'" "C7'" "H2'1" . +BAZ "H2'2" "N2'" . . +BAZ "H2'1" "N2'" . . +BAZ "C1'" "C7'" "C6'" . +BAZ "C6'" "C1'" "C5'" . +BAZ "H6'" "C6'" . . +BAZ "C5'" "C6'" "N4'" . +BAZ "N4'" "C5'" "C8'" . +BAZ "HN4'" "N4'" . . +BAZ "C8'" "N4'" C9 . +BAZ "N3'" "C8'" ZN . +BAZ "C4'" "N3'" "C3'" . +BAZ "C3'" "C4'" "C2'" . +BAZ "H3'" "C3'" . . +BAZ "C2'" "C3'" "H2'" . +BAZ "H2'" "C2'" . . +BAZ ZN "N3'" N3 . +BAZ N3 ZN C4 . +BAZ C4 N3 C3 . +BAZ C3 C4 C2 . +BAZ H3 C3 . . +BAZ C2 C3 H2 . +BAZ H2 C2 . . +BAZ C9 "C8'" C8 . +BAZ H91 C9 . . +BAZ H92 C9 . . +BAZ C8 C9 N4 . +BAZ N4 C8 C5 . +BAZ HN4 N4 . . +BAZ C5 N4 C6 . +BAZ C6 C5 C1 . +BAZ H6 C6 . . +BAZ C1 C6 C7 . +BAZ C7 C1 N1 . +BAZ N2 C7 HN21 . +BAZ HN22 N2 . . +BAZ HN21 N2 . . +BAZ N1 C7 HN1 . +BAZ HN1 N1 . END +BAZ C1 C2 . ADD +BAZ C4 C5 . ADD +BAZ N3 C8 . ADD +BAZ "C1'" "C2'" . ADD +BAZ "C4'" "C5'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BAZ C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CNN){1|C<3>,1|H<1>,1|N<3>} +BAZ C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +BAZ C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>} +BAZ C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>} +BAZ C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +BAZ C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +BAZ C7 C(C[6a]C[6a]2)(NHH)(NH) +BAZ N1 N(CC[6a]N)(H) +BAZ N2 N(CC[6a]N)(H)2 +BAZ N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +BAZ N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +BAZ C8 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>} +BAZ "C1'" C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CNN){1|C<3>,1|H<1>,1|N<3>} +BAZ "C2'" C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +BAZ "C3'" C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<3>,3|C<3>} +BAZ "C4'" C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>} +BAZ "C5'" C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +BAZ "C6'" C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +BAZ "C7'" C(C[6a]C[6a]2)(NHH)(NH) +BAZ "N1'" N(CC[6a]N)(H) +BAZ "N2'" N(CC[6a]N)(H)2 +BAZ "N3'" N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +BAZ "N4'" N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +BAZ "C8'" C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>} +BAZ C9 C(C[5a]N[5a]2)2(H)2 +BAZ H2 H(C[6a]C[6a]2) +BAZ H3 H(C[6a]C[5a,6a]C[6a]) +BAZ H6 H(C[6a]C[5a,6a]C[6a]) +BAZ HN1 H(NC) +BAZ HN21 H(NCH) +BAZ HN22 H(NCH) +BAZ HN4 H(N[5a]C[5a,6a]C[5a]) +BAZ "H2'" H(C[6a]C[6a]2) +BAZ "H3'" H(C[6a]C[5a,6a]C[6a]) +BAZ "H6'" H(C[6a]C[5a,6a]C[6a]) +BAZ "H1'" H(NC) +BAZ "H2'1" H(NCH) +BAZ "H2'2" H(NCH) +BAZ "HN4'" H(N[5a]C[5a,6a]C[5a]) +BAZ H91 H(CC[5a]2H) +BAZ H92 H(CC[5a]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BAZ C1 C2 single 1.390 0.020 1.390 0.020 -BAZ C1 C6 double 1.390 0.020 1.390 0.020 -BAZ C7 C1 single 1.500 0.020 1.500 0.020 -BAZ C2 C3 double 1.390 0.020 1.390 0.020 -BAZ H2 C2 single 1.082 0.013 0.975 0.010 -BAZ C3 C4 single 1.390 0.020 1.390 0.020 -BAZ H3 C3 single 1.082 0.013 0.975 0.010 -BAZ C4 C5 double 1.490 0.020 1.490 0.020 -BAZ C4 N3 single 1.337 0.020 1.337 0.020 -BAZ C6 C5 single 1.390 0.020 1.390 0.020 -BAZ C5 N4 single 1.340 0.020 1.340 0.020 -BAZ H6 C6 single 1.082 0.013 0.975 0.010 -BAZ N1 C7 double 1.260 0.020 1.260 0.020 -BAZ N2 C7 single 1.332 0.020 1.332 0.020 -BAZ HN1 N1 single 1.016 0.010 0.899 0.007 -BAZ HN21 N2 single 1.016 0.010 0.899 0.007 -BAZ HN22 N2 single 1.016 0.010 0.899 0.007 -BAZ N3 C8 double 1.337 0.020 1.337 0.020 -BAZ N4 C8 single 1.340 0.020 1.340 0.020 -BAZ HN4 N4 single 1.016 0.010 0.899 0.007 -BAZ C8 C9 single 1.510 0.020 1.510 0.020 -BAZ "C1'" "C2'" single 1.390 0.020 1.390 0.020 -BAZ "C6'" "C1'" double 1.390 0.020 1.390 0.020 -BAZ "C1'" "C7'" single 1.500 0.020 1.500 0.020 -BAZ "C2'" "C3'" double 1.390 0.020 1.390 0.020 -BAZ "H2'" "C2'" single 1.082 0.013 0.975 0.010 -BAZ "C3'" "C4'" single 1.390 0.020 1.390 0.020 -BAZ "H3'" "C3'" single 1.082 0.013 0.975 0.010 -BAZ "C4'" "C5'" double 1.490 0.020 1.490 0.020 -BAZ "C4'" "N3'" single 1.337 0.020 1.337 0.020 -BAZ "C5'" "C6'" single 1.390 0.020 1.390 0.020 -BAZ "N4'" "C5'" single 1.340 0.020 1.340 0.020 -BAZ "H6'" "C6'" single 1.082 0.013 0.975 0.010 -BAZ "C7'" "N1'" double 1.260 0.020 1.260 0.020 -BAZ "N2'" "C7'" single 1.332 0.020 1.332 0.020 -BAZ "H1'" "N1'" single 1.016 0.010 0.899 0.007 -BAZ "H2'1" "N2'" single 1.016 0.010 0.899 0.007 -BAZ "H2'2" "N2'" single 1.016 0.010 0.899 0.007 -BAZ "N3'" "C8'" double 1.337 0.020 1.337 0.020 -BAZ ZN "N3'" single 2.150 0.020 2.150 0.020 -BAZ "C8'" "N4'" single 1.340 0.020 1.340 0.020 -BAZ "HN4'" "N4'" single 1.016 0.010 0.899 0.007 -BAZ C9 "C8'" single 1.510 0.020 1.510 0.020 -BAZ N3 ZN single 2.150 0.020 2.150 0.020 -BAZ H91 C9 single 1.089 0.010 0.989 0.005 -BAZ H92 C9 single 1.089 0.010 0.989 0.005 +BAZ "N3'" ZN SING n 2.01 0.02 2.01 0.02 +BAZ ZN N3 SING n 2.01 0.02 2.01 0.02 +BAZ C1 C2 DOUBLE y 1.407 0.0100 1.407 0.0100 +BAZ C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 +BAZ C1 C7 SINGLE n 1.487 0.0115 1.487 0.0115 +BAZ C2 C3 SINGLE y 1.378 0.0122 1.378 0.0122 +BAZ C3 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 +BAZ C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 +BAZ C4 N3 SINGLE y 1.393 0.0100 1.393 0.0100 +BAZ C5 C6 DOUBLE y 1.388 0.0177 1.388 0.0177 +BAZ C5 N4 SINGLE y 1.379 0.0100 1.379 0.0100 +BAZ C7 N1 DOUBLE n 1.298 0.0115 1.298 0.0115 +BAZ C7 N2 SINGLE n 1.331 0.0200 1.331 0.0200 +BAZ N3 C8 DOUBLE y 1.316 0.0138 1.316 0.0138 +BAZ N4 C8 SINGLE y 1.347 0.0136 1.347 0.0136 +BAZ C8 C9 SINGLE n 1.494 0.0100 1.494 0.0100 +BAZ "C1'" "C2'" DOUBLE y 1.407 0.0100 1.407 0.0100 +BAZ "C1'" "C6'" SINGLE y 1.388 0.0100 1.388 0.0100 +BAZ "C1'" "C7'" SINGLE n 1.487 0.0115 1.487 0.0115 +BAZ "C2'" "C3'" SINGLE y 1.378 0.0122 1.378 0.0122 +BAZ "C3'" "C4'" DOUBLE y 1.393 0.0100 1.393 0.0100 +BAZ "C4'" "C5'" SINGLE y 1.397 0.0100 1.397 0.0100 +BAZ "C4'" "N3'" SINGLE y 1.393 0.0100 1.393 0.0100 +BAZ "C5'" "C6'" DOUBLE y 1.388 0.0177 1.388 0.0177 +BAZ "C5'" "N4'" SINGLE y 1.379 0.0100 1.379 0.0100 +BAZ "C7'" "N1'" DOUBLE n 1.298 0.0115 1.298 0.0115 +BAZ "C7'" "N2'" SINGLE n 1.331 0.0200 1.331 0.0200 +BAZ "N3'" "C8'" DOUBLE y 1.316 0.0138 1.316 0.0138 +BAZ "N4'" "C8'" SINGLE y 1.347 0.0136 1.347 0.0136 +BAZ "C8'" C9 SINGLE n 1.494 0.0100 1.494 0.0100 +BAZ C2 H2 SINGLE n 1.085 0.0150 0.942 0.0137 +BAZ C3 H3 SINGLE n 1.085 0.0150 0.950 0.0100 +BAZ C6 H6 SINGLE n 1.085 0.0150 0.934 0.0100 +BAZ N1 HN1 SINGLE n 1.013 0.0120 0.892 0.0200 +BAZ N2 HN21 SINGLE n 1.013 0.0120 0.887 0.0200 +BAZ N2 HN22 SINGLE n 1.013 0.0120 0.887 0.0200 +BAZ N4 HN4 SINGLE n 1.013 0.0120 0.876 0.0200 +BAZ "C2'" "H2'" SINGLE n 1.085 0.0150 0.942 0.0137 +BAZ "C3'" "H3'" SINGLE n 1.085 0.0150 0.950 0.0100 +BAZ "C6'" "H6'" SINGLE n 1.085 0.0150 0.934 0.0100 +BAZ "N1'" "H1'" SINGLE n 1.013 0.0120 0.892 0.0200 +BAZ "N2'" "H2'1" SINGLE n 1.013 0.0120 0.887 0.0200 +BAZ "N2'" "H2'2" SINGLE n 1.013 0.0120 0.887 0.0200 +BAZ "N4'" "HN4'" SINGLE n 1.013 0.0120 0.876 0.0200 +BAZ C9 H91 SINGLE n 1.092 0.0100 0.976 0.0100 +BAZ C9 H92 SINGLE n 1.092 0.0100 0.976 0.0100 loop_ _chem_comp_angle.comp_id @@ -179,81 +228,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BAZ "H1'" "N1'" "C7'" 120.000 3.000 -BAZ "N1'" "C7'" "N2'" 120.000 3.000 -BAZ "N1'" "C7'" "C1'" 120.000 3.000 -BAZ "N2'" "C7'" "C1'" 120.000 3.000 -BAZ "C7'" "N2'" "H2'2" 120.000 3.000 -BAZ "C7'" "N2'" "H2'1" 120.000 3.000 -BAZ "H2'2" "N2'" "H2'1" 120.000 3.000 -BAZ "C7'" "C1'" "C6'" 120.000 3.000 -BAZ "C7'" "C1'" "C2'" 120.000 3.000 -BAZ "C6'" "C1'" "C2'" 120.000 3.000 -BAZ "C1'" "C6'" "H6'" 120.000 3.000 -BAZ "C1'" "C6'" "C5'" 120.000 3.000 -BAZ "H6'" "C6'" "C5'" 120.000 3.000 -BAZ "C6'" "C5'" "N4'" 132.000 3.000 -BAZ "C6'" "C5'" "C4'" 120.000 3.000 -BAZ "N4'" "C5'" "C4'" 108.000 3.000 -BAZ "C5'" "N4'" "HN4'" 126.000 3.000 -BAZ "C5'" "N4'" "C8'" 108.000 3.000 -BAZ "HN4'" "N4'" "C8'" 126.000 3.000 -BAZ "N4'" "C8'" "N3'" 108.000 3.000 -BAZ "N4'" "C8'" C9 126.000 3.000 -BAZ "N3'" "C8'" C9 126.000 3.000 -BAZ "C8'" "N3'" "C4'" 108.000 3.000 -BAZ "C8'" "N3'" ZN 108.000 3.000 -BAZ "C4'" "N3'" ZN 108.000 3.000 -BAZ "N3'" "C4'" "C3'" 132.000 3.000 -BAZ "N3'" "C4'" "C5'" 108.000 3.000 -BAZ "C3'" "C4'" "C5'" 120.000 3.000 -BAZ "C4'" "C3'" "H3'" 120.000 3.000 -BAZ "C4'" "C3'" "C2'" 120.000 3.000 -BAZ "H3'" "C3'" "C2'" 120.000 3.000 -BAZ "C3'" "C2'" "H2'" 120.000 3.000 -BAZ "C3'" "C2'" "C1'" 120.000 3.000 -BAZ "H2'" "C2'" "C1'" 120.000 3.000 -BAZ "N3'" ZN N3 90.000 3.000 -BAZ ZN N3 C4 108.000 3.000 -BAZ ZN N3 C8 108.000 3.000 -BAZ C4 N3 C8 108.000 3.000 -BAZ N3 C4 C3 132.000 3.000 -BAZ N3 C4 C5 108.000 3.000 -BAZ C3 C4 C5 120.000 3.000 -BAZ C4 C3 H3 120.000 3.000 -BAZ C4 C3 C2 120.000 3.000 -BAZ H3 C3 C2 120.000 3.000 -BAZ C3 C2 H2 120.000 3.000 -BAZ C3 C2 C1 120.000 3.000 -BAZ H2 C2 C1 120.000 3.000 -BAZ "C8'" C9 H91 109.470 3.000 -BAZ "C8'" C9 H92 109.470 3.000 -BAZ "C8'" C9 C8 109.500 3.000 -BAZ H91 C9 H92 107.900 3.000 -BAZ H91 C9 C8 109.470 3.000 -BAZ H92 C9 C8 109.470 3.000 -BAZ C9 C8 N4 126.000 3.000 -BAZ C9 C8 N3 126.000 3.000 -BAZ N4 C8 N3 108.000 3.000 -BAZ C8 N4 HN4 126.000 3.000 -BAZ C8 N4 C5 108.000 3.000 -BAZ HN4 N4 C5 126.000 3.000 -BAZ N4 C5 C6 132.000 3.000 -BAZ N4 C5 C4 108.000 3.000 -BAZ C6 C5 C4 120.000 3.000 -BAZ C5 C6 H6 120.000 3.000 -BAZ C5 C6 C1 120.000 3.000 -BAZ H6 C6 C1 120.000 3.000 -BAZ C6 C1 C7 120.000 3.000 -BAZ C6 C1 C2 120.000 3.000 -BAZ C7 C1 C2 120.000 3.000 -BAZ C1 C7 N2 120.000 3.000 -BAZ C1 C7 N1 120.000 3.000 -BAZ N2 C7 N1 120.000 3.000 -BAZ C7 N2 HN22 120.000 3.000 -BAZ C7 N2 HN21 120.000 3.000 -BAZ HN22 N2 HN21 120.000 3.000 -BAZ C7 N1 HN1 120.000 3.000 +BAZ C2 C1 C6 120.208 1.50 +BAZ C2 C1 C7 119.785 2.99 +BAZ C6 C1 C7 120.007 2.39 +BAZ C1 C2 C3 121.725 1.50 +BAZ C1 C2 H2 119.519 1.50 +BAZ C3 C2 H2 118.756 1.50 +BAZ C2 C3 C4 117.928 1.50 +BAZ C2 C3 H3 121.134 1.50 +BAZ C4 C3 H3 120.938 1.50 +BAZ C3 C4 C5 120.344 1.50 +BAZ C3 C4 N3 130.326 1.50 +BAZ C5 C4 N3 109.330 1.50 +BAZ C4 C5 C6 121.440 1.50 +BAZ C4 C5 N4 105.452 1.50 +BAZ C6 C5 N4 133.108 1.50 +BAZ C1 C6 C5 118.356 1.50 +BAZ C1 C6 H6 120.749 1.50 +BAZ C5 C6 H6 120.895 1.50 +BAZ C1 C7 N1 120.713 3.00 +BAZ C1 C7 N2 118.135 1.50 +BAZ N1 C7 N2 121.152 3.00 +BAZ C7 N1 HN1 114.408 3.00 +BAZ C7 N2 HN21 120.133 3.00 +BAZ C7 N2 HN22 120.133 3.00 +BAZ HN21 N2 HN22 119.734 3.00 +BAZ C4 N3 C8 105.091 1.50 +BAZ C5 N4 C8 107.356 1.50 +BAZ C5 N4 HN4 126.950 3.00 +BAZ C8 N4 HN4 125.693 3.00 +BAZ N3 C8 N4 112.771 1.50 +BAZ N3 C8 C9 124.349 1.50 +BAZ N4 C8 C9 122.880 1.50 +BAZ "C2'" "C1'" "C6'" 120.208 1.50 +BAZ "C2'" "C1'" "C7'" 119.785 2.99 +BAZ "C6'" "C1'" "C7'" 120.007 2.39 +BAZ "C1'" "C2'" "C3'" 121.725 1.50 +BAZ "C1'" "C2'" "H2'" 119.519 1.50 +BAZ "C3'" "C2'" "H2'" 118.756 1.50 +BAZ "C2'" "C3'" "C4'" 117.928 1.50 +BAZ "C2'" "C3'" "H3'" 121.134 1.50 +BAZ "C4'" "C3'" "H3'" 120.938 1.50 +BAZ "C3'" "C4'" "C5'" 120.344 1.50 +BAZ "C3'" "C4'" "N3'" 130.326 1.50 +BAZ "C5'" "C4'" "N3'" 109.330 1.50 +BAZ "C4'" "C5'" "C6'" 121.440 1.50 +BAZ "C4'" "C5'" "N4'" 105.452 1.50 +BAZ "C6'" "C5'" "N4'" 133.108 1.50 +BAZ "C1'" "C6'" "C5'" 118.356 1.50 +BAZ "C1'" "C6'" "H6'" 120.749 1.50 +BAZ "C5'" "C6'" "H6'" 120.895 1.50 +BAZ "C1'" "C7'" "N1'" 120.713 3.00 +BAZ "C1'" "C7'" "N2'" 118.135 1.50 +BAZ "N1'" "C7'" "N2'" 121.152 3.00 +BAZ "C7'" "N1'" "H1'" 114.408 3.00 +BAZ "C7'" "N2'" "H2'1" 120.133 3.00 +BAZ "C7'" "N2'" "H2'2" 120.133 3.00 +BAZ "H2'1" "N2'" "H2'2" 119.734 3.00 +BAZ "C4'" "N3'" "C8'" 105.091 1.50 +BAZ "C5'" "N4'" "C8'" 107.356 1.50 +BAZ "C5'" "N4'" "HN4'" 126.950 3.00 +BAZ "C8'" "N4'" "HN4'" 125.693 3.00 +BAZ "N3'" "C8'" "N4'" 112.771 1.50 +BAZ "N3'" "C8'" C9 124.349 1.50 +BAZ "N4'" "C8'" C9 122.880 1.50 +BAZ C8 C9 "C8'" 114.051 1.50 +BAZ C8 C9 H91 108.742 1.50 +BAZ C8 C9 H92 108.742 1.50 +BAZ "C8'" C9 H91 108.742 1.50 +BAZ "C8'" C9 H92 108.742 1.50 +BAZ H91 C9 H92 107.912 1.50 +BAZ N3 ZN "N3'" 109.482 9.389 loop_ _chem_comp_tor.comp_id @@ -265,103 +310,160 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BAZ CONST_1 "H1'" "N1'" "C7'" "C1'" 0.000 0.000 0 -BAZ CONST_2 "N1'" "C7'" "N2'" "H2'1" 0.000 0.000 0 -BAZ var_1 "N1'" "C7'" "C1'" "C6'" -23.564 20.000 1 -BAZ CONST_3 "C7'" "C1'" "C2'" "C3'" 180.000 0.000 0 -BAZ CONST_4 "C7'" "C1'" "C6'" "C5'" 180.000 0.000 0 -BAZ CONST_5 "C1'" "C6'" "C5'" "N4'" 180.000 0.000 0 -BAZ CONST_6 "C6'" "C5'" "N4'" "C8'" 180.000 0.000 0 -BAZ CONST_7 "C5'" "N4'" "C8'" C9 180.000 0.000 0 -BAZ CONST_8 "N4'" "C8'" "N3'" ZN 180.000 0.000 0 -BAZ CONST_9 "C8'" "N3'" "C4'" "C3'" 180.000 0.000 0 -BAZ CONST_10 "N3'" "C4'" "C5'" "C6'" 180.000 0.000 0 -BAZ CONST_11 "N3'" "C4'" "C3'" "C2'" 180.000 0.000 0 -BAZ CONST_12 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0 -BAZ var_2 "C8'" "N3'" ZN N3 0.000 20.000 1 -BAZ var_3 C8 N3 ZN "N3'" 0.000 20.000 1 -BAZ CONST_13 ZN N3 C8 C9 0.000 0.000 0 -BAZ CONST_14 ZN N3 C4 C3 0.000 0.000 0 -BAZ CONST_15 N3 C4 C5 N4 0.000 0.000 0 -BAZ CONST_16 N3 C4 C3 C2 180.000 0.000 0 -BAZ CONST_17 C4 C3 C2 C1 0.000 0.000 0 -BAZ var_4 "N4'" "C8'" C9 C8 -120.000 20.000 2 -BAZ var_5 "C8'" C9 C8 N4 150.000 20.000 2 -BAZ CONST_18 C9 C8 N4 C5 180.000 0.000 0 -BAZ CONST_19 C8 N4 C5 C6 180.000 0.000 0 -BAZ CONST_20 N4 C5 C6 C1 180.000 0.000 0 -BAZ CONST_21 C5 C6 C1 C7 180.000 0.000 0 -BAZ CONST_22 C6 C1 C2 C3 0.000 0.000 0 -BAZ var_6 C6 C1 C7 N1 -15.461 20.000 1 -BAZ CONST_23 C1 C7 N2 HN21 180.000 0.000 0 -BAZ CONST_24 C1 C7 N1 HN1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BAZ chir_01 ZN "N3'" . N3 cross1 +BAZ const_21 C6 C1 C2 C3 0.000 0.0 1 +BAZ const_24 C7 C1 C2 H2 0.000 0.0 1 +BAZ const_61 C2 C1 C6 C5 0.000 0.0 1 +BAZ const_64 C7 C1 C6 H6 0.000 0.0 1 +BAZ sp2_sp2_65 C2 C1 C7 N2 180.000 5.0 2 +BAZ sp2_sp2_68 C6 C1 C7 N1 180.000 5.0 2 +BAZ const_55 N3 C8 N4 C5 0.000 0.0 1 +BAZ const_58 C9 C8 N4 HN4 0.000 0.0 1 +BAZ sp2_sp3_2 N3 C8 C9 "C8'" -90.000 20.0 6 +BAZ const_sp2_sp2_1 "C6'" "C1'" "C2'" "C3'" 0.000 0.0 1 +BAZ const_sp2_sp2_4 "C7'" "C1'" "C2'" "H2'" 0.000 0.0 1 +BAZ const_77 "C2'" "C1'" "C6'" "C5'" 0.000 0.0 1 +BAZ const_80 "C7'" "C1'" "C6'" "H6'" 0.000 0.0 1 +BAZ sp2_sp2_81 "C2'" "C1'" "C7'" "N2'" 180.000 5.0 2 +BAZ sp2_sp2_84 "C6'" "C1'" "C7'" "N1'" 180.000 5.0 2 +BAZ const_sp2_sp2_5 "C1'" "C2'" "C3'" "C4'" 0.000 0.0 1 +BAZ const_sp2_sp2_8 "H2'" "C2'" "C3'" "H3'" 0.000 0.0 1 +BAZ const_sp2_sp2_9 "C2'" "C3'" "C4'" "C5'" 0.000 0.0 1 +BAZ const_12 "H3'" "C3'" "C4'" "N3'" 0.000 0.0 1 +BAZ const_13 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 +BAZ const_16 "N3'" "C4'" "C5'" "N4'" 0.000 0.0 1 +BAZ const_85 "C5'" "C4'" "N3'" "C8'" 0.000 0.0 1 +BAZ const_17 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 +BAZ const_20 "N4'" "C5'" "C6'" "H6'" 0.000 0.0 1 +BAZ const_41 "C4'" "C5'" "N4'" "C8'" 0.000 0.0 1 +BAZ const_44 "C6'" "C5'" "N4'" "HN4'" 0.000 0.0 1 +BAZ sp2_sp2_87 "C1'" "C7'" "N1'" "H1'" 180.000 5.0 2 +BAZ sp2_sp2_89 "C1'" "C7'" "N2'" "H2'1" 180.000 5.0 2 +BAZ sp2_sp2_92 "N1'" "C7'" "N2'" "H2'2" 180.000 5.0 2 +BAZ const_25 C1 C2 C3 C4 0.000 0.0 1 +BAZ const_28 H2 C2 C3 H3 0.000 0.0 1 +BAZ const_49 "N4'" "C8'" "N3'" "C4'" 0.000 0.0 1 +BAZ const_45 "N3'" "C8'" "N4'" "C5'" 0.000 0.0 1 +BAZ const_48 C9 "C8'" "N4'" "HN4'" 0.000 0.0 1 +BAZ sp2_sp3_8 "N3'" "C8'" C9 C8 -90.000 20.0 6 +BAZ const_29 C2 C3 C4 C5 0.000 0.0 1 +BAZ const_32 H3 C3 C4 N3 0.000 0.0 1 +BAZ const_33 C3 C4 C5 C6 0.000 0.0 1 +BAZ const_36 N3 C4 C5 N4 0.000 0.0 1 +BAZ const_69 C5 C4 N3 C8 0.000 0.0 1 +BAZ const_51 C4 C5 N4 C8 0.000 0.0 1 +BAZ const_54 C6 C5 N4 HN4 0.000 0.0 1 +BAZ const_37 C4 C5 C6 C1 0.000 0.0 1 +BAZ const_40 N4 C5 C6 H6 0.000 0.0 1 +BAZ sp2_sp2_71 C1 C7 N1 HN1 180.000 5.0 2 +BAZ sp2_sp2_73 C1 C7 N2 HN21 180.000 5.0 2 +BAZ sp2_sp2_76 N1 C7 N2 HN22 180.000 5.0 2 +BAZ const_59 N4 C8 N3 C4 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BAZ plan-1 C1 0.020 -BAZ plan-1 C2 0.020 -BAZ plan-1 C6 0.020 -BAZ plan-1 C7 0.020 -BAZ plan-1 C3 0.020 -BAZ plan-1 H2 0.020 -BAZ plan-1 C4 0.020 -BAZ plan-1 H3 0.020 -BAZ plan-1 C5 0.020 -BAZ plan-1 N3 0.020 -BAZ plan-1 N4 0.020 -BAZ plan-1 C8 0.020 -BAZ plan-1 H6 0.020 -BAZ plan-1 ZN 0.020 -BAZ plan-1 HN4 0.020 -BAZ plan-1 C9 0.020 -BAZ plan-2 C7 0.020 -BAZ plan-2 C1 0.020 -BAZ plan-2 N1 0.020 -BAZ plan-2 N2 0.020 -BAZ plan-2 HN1 0.020 -BAZ plan-2 HN22 0.020 -BAZ plan-2 HN21 0.020 -BAZ plan-3 N2 0.020 -BAZ plan-3 C7 0.020 -BAZ plan-3 HN21 0.020 -BAZ plan-3 HN22 0.020 -BAZ plan-4 "C1'" 0.020 -BAZ plan-4 "C2'" 0.020 -BAZ plan-4 "C6'" 0.020 -BAZ plan-4 "C7'" 0.020 -BAZ plan-4 "C3'" 0.020 -BAZ plan-4 "H2'" 0.020 -BAZ plan-4 "C4'" 0.020 -BAZ plan-4 "H3'" 0.020 -BAZ plan-4 "C5'" 0.020 -BAZ plan-4 "N3'" 0.020 -BAZ plan-4 "N4'" 0.020 -BAZ plan-4 "C8'" 0.020 -BAZ plan-4 "H6'" 0.020 -BAZ plan-4 ZN 0.020 +BAZ plan-1 C1 0.020 +BAZ plan-1 C2 0.020 +BAZ plan-1 C3 0.020 +BAZ plan-1 C4 0.020 +BAZ plan-1 C5 0.020 +BAZ plan-1 C6 0.020 +BAZ plan-1 C7 0.020 +BAZ plan-1 H2 0.020 +BAZ plan-1 H3 0.020 +BAZ plan-1 H6 0.020 +BAZ plan-1 N3 0.020 +BAZ plan-1 N4 0.020 +BAZ plan-2 C3 0.020 +BAZ plan-2 C4 0.020 +BAZ plan-2 C5 0.020 +BAZ plan-2 C6 0.020 +BAZ plan-2 C8 0.020 +BAZ plan-2 C9 0.020 +BAZ plan-2 HN4 0.020 +BAZ plan-2 N3 0.020 +BAZ plan-2 N4 0.020 +BAZ plan-3 "C1'" 0.020 +BAZ plan-3 "C2'" 0.020 +BAZ plan-3 "C3'" 0.020 +BAZ plan-3 "C4'" 0.020 +BAZ plan-3 "C5'" 0.020 +BAZ plan-3 "C6'" 0.020 +BAZ plan-3 "C7'" 0.020 +BAZ plan-3 "H2'" 0.020 +BAZ plan-3 "H3'" 0.020 +BAZ plan-3 "H6'" 0.020 +BAZ plan-3 "N3'" 0.020 +BAZ plan-3 "N4'" 0.020 +BAZ plan-4 "C3'" 0.020 +BAZ plan-4 "C4'" 0.020 +BAZ plan-4 "C5'" 0.020 +BAZ plan-4 "C6'" 0.020 +BAZ plan-4 "C8'" 0.020 +BAZ plan-4 C9 0.020 BAZ plan-4 "HN4'" 0.020 -BAZ plan-4 C9 0.020 -BAZ plan-5 "C7'" 0.020 -BAZ plan-5 "C1'" 0.020 -BAZ plan-5 "N1'" 0.020 -BAZ plan-5 "N2'" 0.020 -BAZ plan-5 "H1'" 0.020 -BAZ plan-5 "H2'2" 0.020 -BAZ plan-5 "H2'1" 0.020 -BAZ plan-6 "N2'" 0.020 -BAZ plan-6 "C7'" 0.020 -BAZ plan-6 "H2'1" 0.020 -BAZ plan-6 "H2'2" 0.020 +BAZ plan-4 "N3'" 0.020 +BAZ plan-4 "N4'" 0.020 +BAZ plan-5 C1 0.020 +BAZ plan-5 C7 0.020 +BAZ plan-5 N1 0.020 +BAZ plan-5 N2 0.020 +BAZ plan-6 C7 0.020 +BAZ plan-6 HN21 0.020 +BAZ plan-6 HN22 0.020 +BAZ plan-6 N2 0.020 +BAZ plan-7 "C1'" 0.020 +BAZ plan-7 "C7'" 0.020 +BAZ plan-7 "N1'" 0.020 +BAZ plan-7 "N2'" 0.020 +BAZ plan-8 "C7'" 0.020 +BAZ plan-8 "H2'1" 0.020 +BAZ plan-8 "H2'2" 0.020 +BAZ plan-8 "N2'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BAZ ring-1 C1 YES +BAZ ring-1 C2 YES +BAZ ring-1 C3 YES +BAZ ring-1 C4 YES +BAZ ring-1 C5 YES +BAZ ring-1 C6 YES +BAZ ring-2 C4 YES +BAZ ring-2 C5 YES +BAZ ring-2 N3 YES +BAZ ring-2 N4 YES +BAZ ring-2 C8 YES +BAZ ring-3 C1' YES +BAZ ring-3 C2' YES +BAZ ring-3 C3' YES +BAZ ring-3 C4' YES +BAZ ring-3 C5' YES +BAZ ring-3 C6' YES +BAZ ring-4 C4' YES +BAZ ring-4 C5' YES +BAZ ring-4 N3' YES +BAZ ring-4 N4' YES +BAZ ring-4 C8' YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BAZ acedrg 290 "dictionary generator" +BAZ acedrg_database 12 "data source" +BAZ rdkit 2019.09.1 "Chemoinformatics tool" +BAZ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BAZ servalcat 0.4.62 'optimization tool' diff --git a/b/BCB.cif b/b/BCB.cif index ab9424e561..8400917a6f 100644 --- a/b/BCB.cif +++ b/b/BCB.cif @@ -7,156 +7,158 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BCB BCB 'BACTERIOCHLOROPHYLL B ' NON-POLYMER 138 66 . +BCB BCB "BACTERIOCHLOROPHYLL B" NON-POLYMER 137 65 . data_comp_BCB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BCB O1D O O -0.500 117.148 65.308 22.799 -BCB CGD C C 0.000 116.056 65.280 22.190 -BCB O2D O O2 -0.500 114.973 65.176 22.807 -BCB CED C CH3 0.000 114.806 65.546 24.177 -BCB HED3 H H 0.000 115.461 64.972 24.781 -BCB HED2 H H 0.000 115.029 66.575 24.295 -BCB HED1 H H 0.000 113.805 65.366 24.473 -BCB CBD C CH1 0.000 116.163 65.323 20.654 -BCB HBD H H 0.000 117.151 65.644 20.297 -BCB CAD C CR5 0.000 115.766 63.930 20.162 -BCB OBD O O 0.000 116.274 62.920 20.650 -BCB C3D C CR55 0.000 114.618 64.080 19.308 -BCB C2D C CR5 0.000 113.727 63.438 18.511 -BCB CMD C CH3 0.000 113.605 61.967 18.246 -BCB HMD3 H H 0.000 112.663 61.625 18.588 -BCB HMD2 H H 0.000 113.690 61.789 17.206 -BCB HMD1 H H 0.000 114.376 61.453 18.757 -BCB C1D C CR5 0.000 112.863 64.484 17.994 -BCB CHD C C1 0.000 111.783 64.311 17.128 -BCB HHD H H 0.000 111.720 63.353 16.639 -BCB C4D C CR55 0.000 114.232 65.447 19.372 -BCB ND N NT 0.000 113.116 65.675 18.630 -BCB MG MG MG 0.000 111.923 67.271 18.899 -BCB NC N NR5 1.000 110.712 66.496 17.393 -BCB C4C C CR5 0.000 110.774 65.224 16.816 -BCB C3C C CR5 0.000 109.666 64.952 15.986 -BCB CAC C C1 0.000 109.522 63.891 15.095 -BCB HAC1 H H 0.000 110.269 63.115 15.094 -BCB CBC C CH3 0.000 108.361 63.778 14.126 -BCB HBC3 H H 0.000 107.450 63.744 14.666 -BCB HBC2 H H 0.000 108.356 64.618 13.480 -BCB HBC1 H H 0.000 108.463 62.893 13.552 -BCB C2C C CH1 0.000 108.794 66.156 16.114 -BCB H2C H H 0.000 108.531 66.549 15.122 -BCB CMC C CH3 0.000 107.539 65.777 16.888 -BCB HMC3 H H 0.000 107.813 65.353 17.819 -BCB HMC2 H H 0.000 106.952 66.643 17.054 -BCB HMC1 H H 0.000 106.980 65.072 16.330 -BCB C1C C CR5 0.000 109.619 67.159 16.877 -BCB CHC C C1 0.000 109.325 68.508 17.061 -BCB HHC H H 0.000 108.455 68.887 16.552 -BCB NB N NT 0.000 111.165 69.137 18.596 -BCB C4B C CR5 0.000 110.047 69.425 17.842 -BCB C3B C CR5 0.000 109.710 70.836 18.036 -BCB CAB C C 0.000 108.556 71.384 17.342 -BCB CBB C CH3 0.000 108.171 72.790 17.741 -BCB HBB3 H H 0.000 107.938 72.815 18.775 -BCB HBB2 H H 0.000 108.978 73.449 17.547 -BCB HBB1 H H 0.000 107.324 73.099 17.183 -BCB OBB O O 0.000 108.144 70.949 16.263 -BCB C2B C CR5 0.000 110.656 71.367 18.859 -BCB CMB C CH3 0.000 110.880 72.819 19.303 -BCB HMB3 H H 0.000 110.833 72.883 20.361 -BCB HMB2 H H 0.000 111.833 73.152 18.976 -BCB HMB1 H H 0.000 110.131 73.443 18.884 -BCB C1B C CR5 0.000 111.522 70.287 19.274 -BCB CHB C C1 0.000 112.554 70.422 20.190 -BCB HHB H H 0.000 112.670 71.394 20.638 -BCB CHA C CR5 0.000 115.019 66.229 20.171 -BCB C1A C C 0.000 114.679 67.536 20.521 -BCB NA N N 1.000 113.486 68.146 20.136 -BCB C4A C C 0.000 113.451 69.449 20.593 -BCB C3A C CH1 0.000 114.572 69.645 21.592 -BCB H3A H H 0.000 115.056 70.624 21.471 -BCB CMA C CH3 0.000 113.970 69.482 22.992 -BCB HMA3 H H 0.000 113.446 68.563 23.048 -BCB HMA2 H H 0.000 114.745 69.489 23.715 -BCB HMA1 H H 0.000 113.301 70.281 23.186 -BCB C2A C CH1 0.000 115.517 68.524 21.304 -BCB H2A H H 0.000 115.873 68.070 22.240 -BCB CAA C CH2 0.000 116.700 69.030 20.468 -BCB HAA1 H H 0.000 117.414 68.210 20.362 -BCB HAA2 H H 0.000 117.170 69.852 21.011 -BCB CBA C CH2 0.000 116.273 69.506 19.104 -BCB HBA1 H H 0.000 115.460 70.220 19.251 -BCB HBA2 H H 0.000 115.898 68.636 18.561 -BCB CGA C C 0.000 117.364 70.149 18.321 -BCB O1A O O -0.500 118.475 70.383 18.847 -BCB O2A O O2 -0.500 117.144 70.480 17.135 -BCB C1 C CH2 0.000 118.160 71.280 16.358 -BCB H11 H H 0.000 117.997 71.151 15.286 -BCB H12 H H 0.000 119.169 70.951 16.613 -BCB C2 C C1 0.000 118.006 72.652 16.701 -BCB H2 H H 0.000 117.044 73.112 16.551 -BCB C3 C C 0.000 119.038 73.432 17.222 -BCB C4 C CH3 0.000 120.475 72.975 17.510 -BCB H43 H H 0.000 120.467 72.182 18.216 -BCB H42 H H 0.000 120.933 72.636 16.614 -BCB H41 H H 0.000 121.039 73.784 17.903 -BCB C5 C CH2 0.000 118.861 74.876 17.615 -BCB H51 H H 0.000 118.020 75.306 17.066 -BCB H52 H H 0.000 119.770 75.434 17.381 -BCB C6 C CH2 0.000 118.592 74.952 19.079 -BCB H61 H H 0.000 118.792 75.968 19.426 -BCB H62 H H 0.000 119.251 74.254 19.600 -BCB C7 C CH2 0.000 117.157 74.596 19.363 -BCB H71 H H 0.000 116.942 73.650 18.861 -BCB H72 H H 0.000 116.528 75.382 18.941 -BCB C8 C CH1 0.000 116.870 74.459 20.851 -BCB H8 H H 0.000 117.117 75.399 21.365 -BCB C9 C CH3 0.000 117.683 73.328 21.436 -BCB H93 H H 0.000 117.429 72.425 20.947 -BCB H92 H H 0.000 118.712 73.529 21.298 -BCB H91 H H 0.000 117.473 73.244 22.469 -BCB C10 C CH2 0.000 115.399 74.154 21.021 -BCB H101 H H 0.000 115.189 73.215 20.505 -BCB H102 H H 0.000 114.833 74.961 20.551 -BCB C11 C CH2 0.000 115.003 74.035 22.451 -BCB H111 H H 0.000 115.451 74.843 23.032 -BCB H112 H H 0.000 115.332 73.074 22.852 -BCB C12 C CH2 0.000 113.519 74.127 22.532 -BCB H121 H H 0.000 113.117 73.215 22.086 -BCB H122 H H 0.000 113.218 74.988 21.931 -BCB C13 C CH1 0.000 112.983 74.281 23.945 -BCB H13 H H 0.000 113.257 75.238 24.412 -BCB C14 C CH3 0.000 113.393 73.090 24.753 -BCB H143 H H 0.000 112.995 72.217 24.310 -BCB H142 H H 0.000 114.448 73.032 24.774 -BCB H141 H H 0.000 113.021 73.194 25.737 -BCB C15 C CH2 0.000 111.489 74.145 23.685 -BCB H151 H H 0.000 111.235 73.090 23.803 -BCB H152 H H 0.000 111.312 74.447 22.651 -BCB C16 C CH2 0.000 110.643 74.966 24.595 -BCB H161 H H 0.000 111.045 74.915 25.609 -BCB H162 H H 0.000 109.622 74.578 24.590 -BCB C17 C CH2 0.000 110.641 76.381 24.130 -BCB H171 H H 0.000 109.958 76.452 23.281 -BCB H172 H H 0.000 111.654 76.625 23.802 -BCB C18 C CH1 0.000 110.209 77.354 25.212 -BCB H18 H H 0.000 110.833 77.188 26.101 -BCB C20 C CH3 0.000 110.422 78.782 24.731 -BCB H203 H H 0.000 111.447 78.931 24.514 -BCB H202 H H 0.000 109.848 78.949 23.857 -BCB H201 H H 0.000 110.119 79.458 25.488 -BCB C19 C CH3 0.000 108.759 77.104 25.587 -BCB H193 H H 0.000 108.147 77.237 24.734 -BCB H192 H H 0.000 108.654 76.114 25.947 -BCB H191 H H 0.000 108.468 77.787 26.341 +BCB MG MG MG MG 2.00 111.995 67.254 18.712 +BCB CHA CHA C CR5 0 115.212 66.330 19.476 +BCB CHB CHB C C1 0 112.775 70.449 19.708 +BCB CHC CHC C C1 0 108.940 68.175 17.662 +BCB CHD CHD C C1 0 111.379 64.033 17.294 +BCB NA NA N NRD5 0 113.693 68.185 19.599 +BCB C1A C1A C CR5 0 114.933 67.636 19.864 +BCB C2A C2A C CH1 0 115.855 68.598 20.608 +BCB C3A C3A C CH1 0 114.832 69.697 21.051 +BCB C4A C4A C CR5 0 113.703 69.453 20.060 +BCB CMA CMA C CH3 0 114.385 69.573 22.512 +BCB CAA CAA C CH2 0 117.106 69.119 19.855 +BCB CBA CBA C CH2 0 116.920 69.636 18.422 +BCB CGA CGA C C 0 118.193 69.604 17.619 +BCB O1A O1A O O 0 118.617 68.635 17.035 +BCB O2A O2A O O 0 118.836 70.790 17.641 +BCB NB NB N NRD5 -1 111.003 69.078 18.722 +BCB C1B C1B C CR5 0 111.489 70.300 19.062 +BCB C2B C2B C CR5 0 110.571 71.278 18.689 +BCB C3B C3B C CR5 0 109.476 70.637 18.107 +BCB C4B C4B C CR5 0 109.758 69.265 18.137 +BCB CMB CMB C CH3 0 110.719 72.761 18.878 +BCB CAB CAB C C 0 108.253 71.230 17.555 +BCB OBB OBB O O 0 108.217 71.620 16.392 +BCB CBB CBB C CH3 0 107.033 71.362 18.413 +BCB NC NC N NRD5 0 110.410 66.236 17.743 +BCB C1C C1C C CR5 0 109.220 66.811 17.666 +BCB C2C C2C C CH1 0 108.160 65.738 17.639 +BCB C3C C3C C CR5 0 108.963 64.664 16.930 +BCB C4C C4C C CR5 0 110.290 64.900 17.287 +BCB CMC CMC C CH3 0 107.620 65.333 19.014 +BCB CAC CAC C C1 0 108.373 63.787 16.100 +BCB CBC CBC C CH3 0 108.967 62.921 15.035 +BCB ND ND N NRD5 -1 112.974 65.458 18.434 +BCB C1D C1D C CR5 0 112.690 64.276 17.773 +BCB C2D C2D C CR5 0 113.869 63.502 17.693 +BCB C3D C3D C CR55 0 114.884 64.255 18.343 +BCB C4D C4D C CR55 0 114.303 65.438 18.783 +BCB CMD CMD C CH3 0 114.059 62.160 17.066 +BCB CAD CAD C CR5 0 116.298 64.270 18.731 +BCB OBD OBD O O 0 117.214 63.516 18.433 +BCB CBD CBD C CH1 0 116.486 65.521 19.679 +BCB CGD CGD C C 0 116.678 65.058 21.115 +BCB O1D O1D O O 0 117.680 65.261 21.748 +BCB O2D O2D O O 0 115.626 64.364 21.582 +BCB CED CED C CH3 0 114.951 64.878 22.760 +BCB C1 C1 C CH2 0 118.984 71.589 16.436 +BCB C2 C2 C C1 0 119.057 73.026 16.828 +BCB C3 C3 C C 0 119.945 73.629 17.631 +BCB C4 C4 C CH3 0 121.393 73.218 17.805 +BCB C5 C5 C CH2 0 119.490 74.770 18.526 +BCB C6 C6 C CH2 0 118.976 74.359 19.915 +BCB C7 C7 C CH2 0 117.610 73.628 19.963 +BCB C8 C8 C CH1 0 116.813 73.747 21.298 +BCB C9 C9 C CH3 0 117.310 72.750 22.372 +BCB C10 C10 C CH2 0 115.261 73.687 21.127 +BCB C11 C11 C CH2 0 114.513 74.963 21.552 +BCB C12 C12 C CH2 0 112.973 74.947 21.442 +BCB C13 C13 C CH1 0 112.191 74.449 22.705 +BCB C14 C14 C CH3 0 111.950 72.922 22.682 +BCB C15 C15 C CH2 0 110.875 75.236 22.992 +BCB C16 C16 C CH2 0 110.977 76.298 24.102 +BCB C17 C17 C CH2 0 109.773 77.257 24.218 +BCB C18 C18 C CH1 0 109.526 77.914 25.597 +BCB C19 C19 C CH3 0 108.041 78.285 25.796 +BCB C20 C20 C CH3 0 110.439 79.127 25.878 +BCB HHB HHB H H 0 112.993 71.330 19.969 +BCB HHC HHC H H 0 108.077 68.424 17.372 +BCB HHD HHD H H 0 111.229 63.169 16.931 +BCB H2A H2A H H 0 116.201 68.115 21.404 +BCB H3A H3A H H 0 115.192 70.617 20.946 +BCB HMA1 HMA1 H H 0 113.745 70.277 22.720 +BCB HMA2 HMA2 H H 0 115.156 69.658 23.104 +BCB HMA3 HMA3 H H 0 113.962 68.706 22.658 +BCB HAA1 HAA1 H H 0 117.765 68.386 19.834 +BCB HAA2 HAA2 H H 0 117.504 69.844 20.392 +BCB HBA1 HBA1 H H 0 116.585 70.557 18.457 +BCB HBA2 HBA2 H H 0 116.247 69.094 17.959 +BCB HMB1 HMB1 H H 0 110.200 73.231 18.206 +BCB HMB2 HMB2 H H 0 111.653 73.011 18.790 +BCB HMB3 HMB3 H H 0 110.402 73.010 19.761 +BCB HBB1 HBB1 H H 0 107.216 71.012 19.296 +BCB HBB2 HBB2 H H 0 106.304 70.866 18.016 +BCB HBB3 HBB3 H H 0 106.786 72.295 18.481 +BCB H2C H2C H H 0 107.392 66.015 17.082 +BCB HMC1 HMC1 H H 0 106.941 64.644 18.905 +BCB HMC2 HMC2 H H 0 107.228 66.111 19.447 +BCB HMC3 HMC3 H H 0 108.349 64.990 19.559 +BCB HAC1 HAC1 H H 0 107.419 63.751 16.158 +BCB HBC1 HBC1 H H 0 109.870 63.206 14.839 +BCB HBC2 HBC2 H H 0 108.435 62.981 14.228 +BCB HBC3 HBC3 H H 0 108.985 62.000 15.332 +BCB HMD1 HMD1 H H 0 114.984 62.062 16.783 +BCB HMD2 HMD2 H H 0 113.475 62.077 16.294 +BCB HMD3 HMD3 H H 0 113.843 61.466 17.711 +BCB HBD HBD H H 0 117.274 66.067 19.414 +BCB HED1 HED1 H H 0 115.577 64.915 23.502 +BCB HED2 HED2 H H 0 114.211 64.292 22.990 +BCB HED3 HED3 H H 0 114.611 65.770 22.576 +BCB H11 H11 H H 0 118.213 71.443 15.843 +BCB H12 H12 H H 0 119.801 71.323 15.961 +BCB H2 H2 H H 0 118.296 73.527 16.582 +BCB H41 H41 H H 0 121.662 72.625 17.088 +BCB H42 H42 H H 0 121.501 72.763 18.653 +BCB H43 H43 H H 0 121.963 74.004 17.789 +BCB H51 H51 H H 0 118.779 75.264 18.072 +BCB H52 H52 H H 0 120.233 75.393 18.652 +BCB H61 H61 H H 0 118.922 75.177 20.456 +BCB H62 H62 H H 0 119.652 73.780 20.330 +BCB H71 H71 H H 0 117.766 72.677 19.771 +BCB H72 H72 H H 0 117.055 73.981 19.233 +BCB H8 H8 H H 0 117.008 74.659 21.644 +BCB H91 H91 H H 0 116.819 72.886 23.200 +BCB H92 H92 H H 0 118.258 72.889 22.537 +BCB H93 H93 H H 0 117.170 71.839 22.062 +BCB H101 H101 H H 0 114.908 72.936 21.652 +BCB H102 H102 H H 0 115.044 73.506 20.186 +BCB H111 H111 H H 0 114.843 75.705 20.999 +BCB H112 H112 H H 0 114.763 75.175 22.479 +BCB H121 H121 H H 0 112.720 74.393 20.671 +BCB H122 H122 H H 0 112.687 75.865 21.237 +BCB H13 H13 H H 0 112.781 74.629 23.485 +BCB H141 H141 H H 0 111.513 72.644 23.506 +BCB H142 H142 H H 0 112.799 72.457 22.601 +BCB H143 H143 H H 0 111.385 72.691 21.926 +BCB H151 H151 H H 0 110.170 74.602 23.248 +BCB H152 H152 H H 0 110.579 75.677 22.165 +BCB H161 H161 H H 0 111.785 76.837 23.950 +BCB H162 H162 H H 0 111.096 75.832 24.959 +BCB H171 H171 H H 0 108.965 76.757 23.965 +BCB H172 H172 H H 0 109.888 77.968 23.550 +BCB H18 H18 H H 0 109.737 77.235 26.289 +BCB H191 H191 H H 0 107.912 78.661 26.684 +BCB H192 H192 H H 0 107.491 77.488 25.704 +BCB H193 H193 H H 0 107.773 78.940 25.127 +BCB H201 H201 H H 0 110.270 79.824 25.221 +BCB H202 H202 H H 0 111.370 78.852 25.822 +BCB H203 H203 H H 0 110.261 79.474 26.770 loop_ _chem_comp_tree.comp_id @@ -164,309 +166,452 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BCB O1D n/a CGD START -BCB CGD O1D CBD . -BCB O2D CGD CED . -BCB CED O2D HED1 . -BCB HED3 CED . . -BCB HED2 CED . . -BCB HED1 CED . . -BCB CBD CGD CHA . -BCB HBD CBD . . -BCB CAD CBD C3D . -BCB OBD CAD . . -BCB C3D CAD C4D . -BCB C2D C3D C1D . -BCB CMD C2D HMD1 . -BCB HMD3 CMD . . -BCB HMD2 CMD . . -BCB HMD1 CMD . . -BCB C1D C2D CHD . -BCB CHD C1D HHD . -BCB HHD CHD . . -BCB C4D C3D ND . -BCB ND C4D MG . -BCB MG ND NB . -BCB NC MG C4C . -BCB C4C NC C3C . -BCB C3C C4C C2C . -BCB CAC C3C CBC . -BCB HAC1 CAC . . -BCB CBC CAC HBC1 . -BCB HBC3 CBC . . -BCB HBC2 CBC . . -BCB HBC1 CBC . . -BCB C2C C3C C1C . -BCB H2C C2C . . -BCB CMC C2C HMC1 . -BCB HMC3 CMC . . -BCB HMC2 CMC . . -BCB HMC1 CMC . . -BCB C1C C2C CHC . -BCB CHC C1C HHC . -BCB HHC CHC . . -BCB NB MG C4B . -BCB C4B NB C3B . -BCB C3B C4B C2B . -BCB CAB C3B OBB . -BCB CBB CAB HBB1 . -BCB HBB3 CBB . . -BCB HBB2 CBB . . -BCB HBB1 CBB . . -BCB OBB CAB . . -BCB C2B C3B C1B . -BCB CMB C2B HMB1 . -BCB HMB3 CMB . . -BCB HMB2 CMB . . -BCB HMB1 CMB . . -BCB C1B C2B CHB . -BCB CHB C1B HHB . -BCB HHB CHB . . -BCB CHA CBD C1A . -BCB C1A CHA NA . -BCB NA C1A C4A . -BCB C4A NA C3A . -BCB C3A C4A C2A . -BCB H3A C3A . . -BCB CMA C3A HMA1 . -BCB HMA3 CMA . . -BCB HMA2 CMA . . -BCB HMA1 CMA . . -BCB C2A C3A CAA . -BCB H2A C2A . . -BCB CAA C2A CBA . -BCB HAA1 CAA . . -BCB HAA2 CAA . . -BCB CBA CAA CGA . -BCB HBA1 CBA . . -BCB HBA2 CBA . . -BCB CGA CBA O2A . -BCB O1A CGA . . -BCB O2A CGA C1 . -BCB C1 O2A C2 . -BCB H11 C1 . . -BCB H12 C1 . . -BCB C2 C1 C3 . -BCB H2 C2 . . -BCB C3 C2 C5 . -BCB C4 C3 H41 . -BCB H43 C4 . . -BCB H42 C4 . . -BCB H41 C4 . . -BCB C5 C3 C6 . -BCB H51 C5 . . -BCB H52 C5 . . -BCB C6 C5 C7 . -BCB H61 C6 . . -BCB H62 C6 . . -BCB C7 C6 C8 . -BCB H71 C7 . . -BCB H72 C7 . . -BCB C8 C7 C10 . -BCB H8 C8 . . -BCB C9 C8 H91 . -BCB H93 C9 . . -BCB H92 C9 . . -BCB H91 C9 . . -BCB C10 C8 C11 . -BCB H101 C10 . . -BCB H102 C10 . . -BCB C11 C10 C12 . -BCB H111 C11 . . -BCB H112 C11 . . -BCB C12 C11 C13 . -BCB H121 C12 . . -BCB H122 C12 . . -BCB C13 C12 C15 . -BCB H13 C13 . . -BCB C14 C13 H141 . -BCB H143 C14 . . -BCB H142 C14 . . -BCB H141 C14 . . -BCB C15 C13 C16 . -BCB H151 C15 . . -BCB H152 C15 . . -BCB C16 C15 C17 . -BCB H161 C16 . . -BCB H162 C16 . . -BCB C17 C16 C18 . -BCB H171 C17 . . -BCB H172 C17 . . -BCB C18 C17 C19 . -BCB H18 C18 . . -BCB C20 C18 H201 . -BCB H203 C20 . . -BCB H202 C20 . . -BCB H201 C20 . . -BCB C19 C18 H191 . -BCB H193 C19 . . -BCB H192 C19 . . -BCB H191 C19 . END -BCB MG NA . ADD -BCB CHA C4D . ADD -BCB CHB C4A . ADD -BCB CHC C4B . ADD -BCB CHD C4C . ADD -BCB C1A C2A . ADD -BCB NB C1B . ADD -BCB NC C1C . ADD -BCB ND C1D . ADD +BCB O1D n/a CGD START +BCB CGD O1D CBD . +BCB O2D CGD CED . +BCB CED O2D HED1 . +BCB HED3 CED . . +BCB HED2 CED . . +BCB HED1 CED . . +BCB CBD CGD CHA . +BCB HBD CBD . . +BCB CAD CBD C3D . +BCB OBD CAD . . +BCB C3D CAD C4D . +BCB C2D C3D C1D . +BCB CMD C2D HMD1 . +BCB HMD3 CMD . . +BCB HMD2 CMD . . +BCB HMD1 CMD . . +BCB C1D C2D CHD . +BCB CHD C1D HHD . +BCB HHD CHD . . +BCB C4D C3D ND . +BCB ND C4D MG . +BCB MG ND NB . +BCB NC MG C4C . +BCB C4C NC C3C . +BCB C3C C4C C2C . +BCB CAC C3C CBC . +BCB HAC1 CAC . . +BCB CBC CAC HBC1 . +BCB HBC3 CBC . . +BCB HBC2 CBC . . +BCB HBC1 CBC . . +BCB C2C C3C C1C . +BCB H2C C2C . . +BCB CMC C2C HMC1 . +BCB HMC3 CMC . . +BCB HMC2 CMC . . +BCB HMC1 CMC . . +BCB C1C C2C CHC . +BCB CHC C1C HHC . +BCB HHC CHC . . +BCB NB MG C4B . +BCB C4B NB C3B . +BCB C3B C4B C2B . +BCB CAB C3B OBB . +BCB CBB CAB HBB1 . +BCB HBB3 CBB . . +BCB HBB2 CBB . . +BCB HBB1 CBB . . +BCB OBB CAB . . +BCB C2B C3B C1B . +BCB CMB C2B HMB1 . +BCB HMB3 CMB . . +BCB HMB2 CMB . . +BCB HMB1 CMB . . +BCB C1B C2B CHB . +BCB CHB C1B HHB . +BCB HHB CHB . . +BCB CHA CBD C1A . +BCB C1A CHA NA . +BCB NA C1A C4A . +BCB C4A NA C3A . +BCB C3A C4A C2A . +BCB H3A C3A . . +BCB CMA C3A HMA1 . +BCB HMA3 CMA . . +BCB HMA2 CMA . . +BCB HMA1 CMA . . +BCB C2A C3A CAA . +BCB H2A C2A . . +BCB CAA C2A CBA . +BCB HAA1 CAA . . +BCB HAA2 CAA . . +BCB CBA CAA CGA . +BCB HBA1 CBA . . +BCB HBA2 CBA . . +BCB CGA CBA O2A . +BCB O1A CGA . . +BCB O2A CGA C1 . +BCB C1 O2A C2 . +BCB H11 C1 . . +BCB H12 C1 . . +BCB C2 C1 C3 . +BCB H2 C2 . . +BCB C3 C2 C5 . +BCB C4 C3 H41 . +BCB H43 C4 . . +BCB H42 C4 . . +BCB H41 C4 . . +BCB C5 C3 C6 . +BCB H51 C5 . . +BCB H52 C5 . . +BCB C6 C5 C7 . +BCB H61 C6 . . +BCB H62 C6 . . +BCB C7 C6 C8 . +BCB H71 C7 . . +BCB H72 C7 . . +BCB C8 C7 C10 . +BCB H8 C8 . . +BCB C9 C8 H91 . +BCB H93 C9 . . +BCB H92 C9 . . +BCB H91 C9 . . +BCB C10 C8 C11 . +BCB H101 C10 . . +BCB H102 C10 . . +BCB C11 C10 C12 . +BCB H111 C11 . . +BCB H112 C11 . . +BCB C12 C11 C13 . +BCB H121 C12 . . +BCB H122 C12 . . +BCB C13 C12 C15 . +BCB H13 C13 . . +BCB C14 C13 H141 . +BCB H143 C14 . . +BCB H142 C14 . . +BCB H141 C14 . . +BCB C15 C13 C16 . +BCB H151 C15 . . +BCB H152 C15 . . +BCB C16 C15 C17 . +BCB H161 C16 . . +BCB H162 C16 . . +BCB C17 C16 C18 . +BCB H171 C17 . . +BCB H172 C17 . . +BCB C18 C17 C19 . +BCB H18 C18 . . +BCB C20 C18 H201 . +BCB H203 C20 . . +BCB H202 C20 . . +BCB H201 C20 . . +BCB C19 C18 H191 . +BCB H193 C19 . . +BCB H192 C19 . . +BCB H191 C19 . END +BCB MG NA . ADD +BCB CHA C4D . ADD +BCB CHB C4A . ADD +BCB CHC C4B . ADD +BCB CHD C4C . ADD +BCB C1A C2A . ADD +BCB NB C1B . ADD +BCB NC C1C . ADD +BCB ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BCB CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +BCB CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCB CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCB CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCB NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +BCB C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +BCB C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +BCB C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +BCB C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCB CMA C(C[5]C[5]2H)(H)3 +BCB CAA C(C[5]C[5]2H)(CCHH)(H)2 +BCB CBA C(CC[5]HH)(COO)(H)2 +BCB CGA C(CCHH)(OC)(O) +BCB O1A O(CCO) +BCB O2A O(CCHH)(CCO) +BCB NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +BCB C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +BCB C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BCB C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +BCB C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +BCB CMB C(C[5a]C[5a]2)(H)3 +BCB CAB C(C[5a]C[5a]2)(CH3)(O) +BCB OBB O(CC[5a]C) +BCB CBB C(CC[5a]O)(H)3 +BCB NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>,1|H<1>} +BCB C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){2|C<3>} +BCB C2C C[5](C[5]C[5]C)(C[5]N[5]C)(CH3)(H){1|C<3>} +BCB C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCH){1|C<3>} +BCB C4C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCB CMC C(C[5]C[5]2H)(H)3 +BCB CAC C(C[5]C[5]2)(CH3)(H) +BCB CBC C(CC[5]H)(H)3 +BCB ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +BCB C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +BCB C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +BCB C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +BCB C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +BCB CMD C(C[5a]C[5,5a]C[5a])(H)3 +BCB CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +BCB OBD O(C[5]C[5,5a]C[5]) +BCB CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +BCB CGD C(C[5]C[5]2H)(OC)(O) +BCB O1D O(CC[5]O) +BCB O2D O(CC[5]O)(CH3) +BCB CED C(OC)(H)3 +BCB C1 C(CCH)(OC)(H)2 +BCB C2 C(CHHO)(CCC)(H) +BCB C3 C(CCHH)(CH3)(CCH) +BCB C4 C(CCC)(H)3 +BCB C5 C(CCHH)(CCC)(H)2 +BCB C6 C(CCHH)2(H)2 +BCB C7 C(CCCH)(CCHH)(H)2 +BCB C8 C(CCHH)2(CH3)(H) +BCB C9 C(CCCH)(H)3 +BCB C10 C(CCCH)(CCHH)(H)2 +BCB C11 C(CCHH)2(H)2 +BCB C12 C(CCCH)(CCHH)(H)2 +BCB C13 C(CCHH)2(CH3)(H) +BCB C14 C(CCCH)(H)3 +BCB C15 C(CCCH)(CCHH)(H)2 +BCB C16 C(CCHH)2(H)2 +BCB C17 C(CCCH)(CCHH)(H)2 +BCB C18 C(CCHH)(CH3)2(H) +BCB C19 C(CCCH)(H)3 +BCB C20 C(CCCH)(H)3 +BCB HHB H(CC[5a]C[5]) +BCB HHC H(CC[5a]C[5]) +BCB HHD H(CC[5a]C[5]) +BCB H2A H(C[5]C[5]2C) +BCB H3A H(C[5]C[5]2C) +BCB HMA1 H(CC[5]HH) +BCB HMA2 H(CC[5]HH) +BCB HMA3 H(CC[5]HH) +BCB HAA1 H(CC[5]CH) +BCB HAA2 H(CC[5]CH) +BCB HBA1 H(CCCH) +BCB HBA2 H(CCCH) +BCB HMB1 H(CC[5a]HH) +BCB HMB2 H(CC[5a]HH) +BCB HMB3 H(CC[5a]HH) +BCB HBB1 H(CCHH) +BCB HBB2 H(CCHH) +BCB HBB3 H(CCHH) +BCB H2C H(C[5]C[5]2C) +BCB HMC1 H(CC[5]HH) +BCB HMC2 H(CC[5]HH) +BCB HMC3 H(CC[5]HH) +BCB HAC1 H(CC[5]C) +BCB HBC1 H(CCHH) +BCB HBC2 H(CCHH) +BCB HBC3 H(CCHH) +BCB HMD1 H(CC[5a]HH) +BCB HMD2 H(CC[5a]HH) +BCB HMD3 H(CC[5a]HH) +BCB HBD H(C[5]C[5]2C) +BCB HED1 H(CHHO) +BCB HED2 H(CHHO) +BCB HED3 H(CHHO) +BCB H11 H(CCHO) +BCB H12 H(CCHO) +BCB H2 H(CCC) +BCB H41 H(CCHH) +BCB H42 H(CCHH) +BCB H43 H(CCHH) +BCB H51 H(CCCH) +BCB H52 H(CCCH) +BCB H61 H(CCCH) +BCB H62 H(CCCH) +BCB H71 H(CCCH) +BCB H72 H(CCCH) +BCB H8 H(CC3) +BCB H91 H(CCHH) +BCB H92 H(CCHH) +BCB H93 H(CCHH) +BCB H101 H(CCCH) +BCB H102 H(CCCH) +BCB H111 H(CCCH) +BCB H112 H(CCCH) +BCB H121 H(CCCH) +BCB H122 H(CCCH) +BCB H13 H(CC3) +BCB H141 H(CCHH) +BCB H142 H(CCHH) +BCB H143 H(CCHH) +BCB H151 H(CCCH) +BCB H152 H(CCCH) +BCB H161 H(CCCH) +BCB H162 H(CCCH) +BCB H171 H(CCCH) +BCB H172 H(CCCH) +BCB H18 H(CC3) +BCB H191 H(CCHH) +BCB H192 H(CCHH) +BCB H193 H(CCHH) +BCB H201 H(CCHH) +BCB H202 H(CCHH) +BCB H203 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BCB MG NA single 1.955 0.020 1.955 0.020 -BCB NB MG single 2.045 0.020 2.045 0.020 -BCB NC MG single 2.035 0.020 2.035 0.020 -BCB MG ND single 2.045 0.020 2.045 0.020 -BCB C1A CHA single 1.490 0.020 1.490 0.020 -BCB CHA C4D double 1.490 0.020 1.490 0.020 -BCB CHA CBD single 1.480 0.020 1.480 0.020 -BCB CHB C4A double 1.340 0.020 1.340 0.020 -BCB CHB C1B single 1.483 0.020 1.483 0.020 -BCB HHB CHB single 1.082 0.013 0.975 0.010 -BCB CHC C4B single 1.483 0.020 1.483 0.020 -BCB CHC C1C double 1.483 0.020 1.483 0.020 -BCB HHC CHC single 1.082 0.013 0.975 0.010 -BCB CHD C4C single 1.483 0.020 1.483 0.020 -BCB CHD C1D double 1.483 0.020 1.483 0.020 -BCB HHD CHD single 1.082 0.013 0.975 0.010 -BCB NA C1A double 1.260 0.020 1.260 0.020 -BCB C4A NA single 1.330 0.020 1.330 0.020 -BCB C1A C2A single 1.500 0.020 1.500 0.020 -BCB C2A C3A single 1.524 0.020 1.524 0.020 -BCB CAA C2A single 1.524 0.020 1.524 0.020 -BCB H2A C2A single 1.089 0.010 0.989 0.005 -BCB C3A C4A single 1.500 0.020 1.500 0.020 -BCB CMA C3A single 1.524 0.020 1.524 0.020 -BCB H3A C3A single 1.089 0.010 0.989 0.005 -BCB HMA1 CMA single 1.089 0.010 0.989 0.005 -BCB HMA2 CMA single 1.089 0.010 0.989 0.005 -BCB HMA3 CMA single 1.089 0.010 0.989 0.005 -BCB CBA CAA single 1.524 0.020 1.524 0.020 -BCB HAA1 CAA single 1.089 0.010 0.989 0.005 -BCB HAA2 CAA single 1.089 0.010 0.989 0.005 -BCB CGA CBA single 1.510 0.020 1.510 0.020 -BCB HBA1 CBA single 1.089 0.010 0.989 0.005 -BCB HBA2 CBA single 1.089 0.010 0.989 0.005 -BCB O1A CGA deloc 1.220 0.020 1.220 0.020 -BCB O2A CGA deloc 1.454 0.020 1.454 0.020 -BCB C1 O2A single 1.426 0.020 1.426 0.020 -BCB NB C1B single 1.455 0.020 1.455 0.020 -BCB C4B NB single 1.455 0.020 1.455 0.020 -BCB C1B C2B double 1.490 0.020 1.490 0.020 -BCB C2B C3B single 1.490 0.020 1.490 0.020 -BCB CMB C2B single 1.506 0.020 1.506 0.020 -BCB C3B C4B double 1.490 0.020 1.490 0.020 -BCB CAB C3B single 1.490 0.020 1.490 0.020 -BCB HMB1 CMB single 1.089 0.010 0.989 0.005 -BCB HMB2 CMB single 1.089 0.010 0.989 0.005 -BCB HMB3 CMB single 1.089 0.010 0.989 0.005 -BCB OBB CAB double 1.220 0.020 1.220 0.020 -BCB CBB CAB single 1.500 0.020 1.500 0.020 -BCB HBB1 CBB single 1.089 0.010 0.989 0.005 -BCB HBB2 CBB single 1.089 0.010 0.989 0.005 -BCB HBB3 CBB single 1.089 0.010 0.989 0.005 -BCB NC C1C single 1.337 0.020 1.337 0.020 -BCB C4C NC double 1.337 0.020 1.337 0.020 -BCB C1C C2C single 1.480 0.020 1.480 0.020 -BCB C2C C3C single 1.480 0.020 1.480 0.020 -BCB CMC C2C single 1.524 0.020 1.524 0.020 -BCB C3C C4C single 1.490 0.020 1.490 0.020 -BCB CAC C3C double 1.483 0.020 1.483 0.020 -BCB HMC1 CMC single 1.089 0.010 0.989 0.005 -BCB HMC2 CMC single 1.089 0.010 0.989 0.005 -BCB HMC3 CMC single 1.089 0.010 0.989 0.005 -BCB CBC CAC single 1.510 0.020 1.510 0.020 -BCB HAC1 CAC single 1.082 0.013 0.975 0.010 -BCB HBC1 CBC single 1.089 0.010 0.989 0.005 -BCB HBC2 CBC single 1.089 0.010 0.989 0.005 -BCB HBC3 CBC single 1.089 0.010 0.989 0.005 -BCB ND C1D single 1.455 0.020 1.455 0.020 -BCB ND C4D single 1.405 0.020 1.405 0.020 -BCB C1D C2D single 1.490 0.020 1.490 0.020 -BCB C2D C3D double 1.490 0.020 1.490 0.020 -BCB CMD C2D single 1.506 0.020 1.506 0.020 -BCB C4D C3D single 1.390 0.020 1.390 0.020 -BCB C3D CAD single 1.490 0.020 1.490 0.020 -BCB HMD1 CMD single 1.089 0.010 0.989 0.005 -BCB HMD2 CMD single 1.089 0.010 0.989 0.005 -BCB HMD3 CMD single 1.089 0.010 0.989 0.005 -BCB OBD CAD double 1.285 0.020 1.285 0.020 -BCB CAD CBD single 1.480 0.020 1.480 0.020 -BCB CBD CGD single 1.500 0.020 1.500 0.020 -BCB HBD CBD single 1.089 0.010 0.989 0.005 -BCB CGD O1D deloc 1.220 0.020 1.220 0.020 -BCB O2D CGD deloc 1.454 0.020 1.454 0.020 -BCB CED O2D single 1.426 0.020 1.426 0.020 -BCB HED1 CED single 1.089 0.010 0.989 0.005 -BCB HED2 CED single 1.089 0.010 0.989 0.005 -BCB HED3 CED single 1.089 0.010 0.989 0.005 -BCB C2 C1 single 1.510 0.020 1.510 0.020 -BCB H11 C1 single 1.089 0.010 0.989 0.005 -BCB H12 C1 single 1.089 0.010 0.989 0.005 -BCB C3 C2 double 1.340 0.020 1.340 0.020 -BCB H2 C2 single 1.082 0.013 0.975 0.010 -BCB C4 C3 single 1.500 0.020 1.500 0.020 -BCB C5 C3 single 1.510 0.020 1.510 0.020 -BCB H41 C4 single 1.089 0.010 0.989 0.005 -BCB H42 C4 single 1.089 0.010 0.989 0.005 -BCB H43 C4 single 1.089 0.010 0.989 0.005 -BCB C6 C5 single 1.524 0.020 1.524 0.020 -BCB H51 C5 single 1.089 0.010 0.989 0.005 -BCB H52 C5 single 1.089 0.010 0.989 0.005 -BCB C7 C6 single 1.524 0.020 1.524 0.020 -BCB H61 C6 single 1.089 0.010 0.989 0.005 -BCB H62 C6 single 1.089 0.010 0.989 0.005 -BCB C8 C7 single 1.524 0.020 1.524 0.020 -BCB H71 C7 single 1.089 0.010 0.989 0.005 -BCB H72 C7 single 1.089 0.010 0.989 0.005 -BCB C9 C8 single 1.524 0.020 1.524 0.020 -BCB C10 C8 single 1.524 0.020 1.524 0.020 -BCB H8 C8 single 1.089 0.010 0.989 0.005 -BCB H91 C9 single 1.089 0.010 0.989 0.005 -BCB H92 C9 single 1.089 0.010 0.989 0.005 -BCB H93 C9 single 1.089 0.010 0.989 0.005 -BCB C11 C10 single 1.524 0.020 1.524 0.020 -BCB H101 C10 single 1.089 0.010 0.989 0.005 -BCB H102 C10 single 1.089 0.010 0.989 0.005 -BCB C12 C11 single 1.524 0.020 1.524 0.020 -BCB H111 C11 single 1.089 0.010 0.989 0.005 -BCB H112 C11 single 1.089 0.010 0.989 0.005 -BCB C13 C12 single 1.524 0.020 1.524 0.020 -BCB H121 C12 single 1.089 0.010 0.989 0.005 -BCB H122 C12 single 1.089 0.010 0.989 0.005 -BCB C14 C13 single 1.524 0.020 1.524 0.020 -BCB C15 C13 single 1.524 0.020 1.524 0.020 -BCB H13 C13 single 1.089 0.010 0.989 0.005 -BCB H141 C14 single 1.089 0.010 0.989 0.005 -BCB H142 C14 single 1.089 0.010 0.989 0.005 -BCB H143 C14 single 1.089 0.010 0.989 0.005 -BCB C16 C15 single 1.524 0.020 1.524 0.020 -BCB H151 C15 single 1.089 0.010 0.989 0.005 -BCB H152 C15 single 1.089 0.010 0.989 0.005 -BCB C17 C16 single 1.524 0.020 1.524 0.020 -BCB H161 C16 single 1.089 0.010 0.989 0.005 -BCB H162 C16 single 1.089 0.010 0.989 0.005 -BCB C18 C17 single 1.524 0.020 1.524 0.020 -BCB H171 C17 single 1.089 0.010 0.989 0.005 -BCB H172 C17 single 1.089 0.010 0.989 0.005 -BCB C19 C18 single 1.524 0.020 1.524 0.020 -BCB C20 C18 single 1.524 0.020 1.524 0.020 -BCB H18 C18 single 1.089 0.010 0.989 0.005 -BCB H191 C19 single 1.089 0.010 0.989 0.005 -BCB H192 C19 single 1.089 0.010 0.989 0.005 -BCB H193 C19 single 1.089 0.010 0.989 0.005 -BCB H201 C20 single 1.089 0.010 0.989 0.005 -BCB H202 C20 single 1.089 0.010 0.989 0.005 -BCB H203 C20 single 1.089 0.010 0.989 0.005 -BCB H2C C2C single 1.089 0.010 0.989 0.005 +BCB MG NA SING n 2.08 0.04 2.08 0.04 +BCB MG NB SING n 2.08 0.04 2.08 0.04 +BCB MG NC SING n 2.08 0.04 2.08 0.04 +BCB MG ND SING n 2.08 0.04 2.08 0.04 +BCB CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +BCB CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +BCB CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +BCB CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +BCB CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +BCB CHC C4B SINGLE n 1.440 0.0200 1.440 0.0200 +BCB CHC C1C DOUBLE n 1.385 0.0200 1.385 0.0200 +BCB CHD C4C SINGLE n 1.372 0.0200 1.372 0.0200 +BCB CHD C1D DOUBLE n 1.411 0.0200 1.411 0.0200 +BCB NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +BCB NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +BCB C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +BCB C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +BCB C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +BCB C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +BCB C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +BCB CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +BCB CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +BCB CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +BCB CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +BCB O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +BCB NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +BCB NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +BCB C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +BCB C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +BCB C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +BCB C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +BCB C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +BCB CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +BCB CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +BCB NC C1C SINGLE n 1.321 0.0200 1.321 0.0200 +BCB NC C4C DOUBLE n 1.386 0.0200 1.386 0.0200 +BCB C1C C2C SINGLE n 1.515 0.0175 1.515 0.0175 +BCB C2C C3C SINGLE n 1.514 0.0115 1.514 0.0115 +BCB C2C CMC SINGLE n 1.524 0.0161 1.524 0.0161 +BCB C3C C4C SINGLE n 1.354 0.0200 1.354 0.0200 +BCB C3C CAC DOUBLE n 1.326 0.0139 1.326 0.0139 +BCB CAC CBC SINGLE n 1.494 0.0100 1.494 0.0100 +BCB ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +BCB ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +BCB C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +BCB C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +BCB C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +BCB C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +BCB C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +BCB CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +BCB CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +BCB CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +BCB CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +BCB CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +BCB O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +BCB C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +BCB C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +BCB C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +BCB C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +BCB C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +BCB C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +BCB C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +BCB C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +BCB C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +BCB C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +BCB C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +BCB C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +BCB C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +BCB C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +BCB C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +BCB C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +BCB C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +BCB C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +BCB C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +BCB CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +BCB CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +BCB CHD HHD SINGLE n 1.085 0.0150 0.953 0.0193 +BCB C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +BCB C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +BCB CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +BCB CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +BCB CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +BCB CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +BCB CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +BCB CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +BCB CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +BCB CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +BCB CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +BCB CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +BCB CBB HBB1 SINGLE n 1.092 0.0100 0.967 0.0175 +BCB CBB HBB2 SINGLE n 1.092 0.0100 0.967 0.0175 +BCB CBB HBB3 SINGLE n 1.092 0.0100 0.967 0.0175 +BCB C2C H2C SINGLE n 1.092 0.0100 0.988 0.0150 +BCB CMC HMC1 SINGLE n 1.092 0.0100 0.973 0.0142 +BCB CMC HMC2 SINGLE n 1.092 0.0100 0.973 0.0142 +BCB CMC HMC3 SINGLE n 1.092 0.0100 0.973 0.0142 +BCB CAC HAC1 SINGLE n 1.085 0.0150 0.953 0.0200 +BCB CBC HBC1 SINGLE n 1.092 0.0100 0.968 0.0168 +BCB CBC HBC2 SINGLE n 1.092 0.0100 0.968 0.0168 +BCB CBC HBC3 SINGLE n 1.092 0.0100 0.968 0.0168 +BCB CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +BCB CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +BCB CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +BCB CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +BCB CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +BCB CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +BCB CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +BCB C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +BCB C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +BCB C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +BCB C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +BCB C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +BCB C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +BCB C5 H51 SINGLE n 1.092 0.0100 0.977 0.0121 +BCB C5 H52 SINGLE n 1.092 0.0100 0.977 0.0121 +BCB C6 H61 SINGLE n 1.092 0.0100 0.982 0.0161 +BCB C6 H62 SINGLE n 1.092 0.0100 0.982 0.0161 +BCB C7 H71 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C7 H72 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C8 H8 SINGLE n 1.092 0.0100 0.994 0.0103 +BCB C9 H91 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C9 H92 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C9 H93 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C11 H111 SINGLE n 1.092 0.0100 0.982 0.0163 +BCB C11 H112 SINGLE n 1.092 0.0100 0.982 0.0163 +BCB C12 H121 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C12 H122 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C13 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +BCB C14 H141 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C14 H142 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C14 H143 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C15 H151 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C15 H152 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +BCB C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +BCB C17 H171 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C17 H172 SINGLE n 1.092 0.0100 0.982 0.0111 +BCB C18 H18 SINGLE n 1.092 0.0100 0.992 0.0164 +BCB C19 H191 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C19 H192 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C19 H193 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C20 H201 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C20 H202 SINGLE n 1.092 0.0100 0.972 0.0156 +BCB C20 H203 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -475,284 +620,276 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BCB O1D CGD O2D 119.000 3.000 -BCB O1D CGD CBD 120.500 3.000 -BCB O2D CGD CBD 120.000 3.000 -BCB CGD O2D CED 120.000 3.000 -BCB O2D CED HED3 109.470 3.000 -BCB O2D CED HED2 109.470 3.000 -BCB O2D CED HED1 109.470 3.000 -BCB HED3 CED HED2 109.470 3.000 -BCB HED3 CED HED1 109.470 3.000 -BCB HED2 CED HED1 109.470 3.000 -BCB CGD CBD HBD 108.810 3.000 -BCB CGD CBD CAD 109.500 3.000 -BCB CGD CBD CHA 109.500 3.000 -BCB HBD CBD CAD 109.470 3.000 -BCB HBD CBD CHA 109.470 3.000 -BCB CAD CBD CHA 109.500 3.000 -BCB CBD CAD OBD 108.000 3.000 -BCB CBD CAD C3D 108.000 3.000 -BCB OBD CAD C3D 108.000 3.000 -BCB CAD C3D C2D 108.000 3.000 -BCB CAD C3D C4D 108.000 3.000 -BCB C2D C3D C4D 108.000 3.000 -BCB C3D C2D CMD 108.000 3.000 -BCB C3D C2D C1D 108.000 3.000 -BCB CMD C2D C1D 126.000 3.000 -BCB C2D CMD HMD3 109.470 3.000 -BCB C2D CMD HMD2 109.470 3.000 -BCB C2D CMD HMD1 109.470 3.000 -BCB HMD3 CMD HMD2 109.470 3.000 -BCB HMD3 CMD HMD1 109.470 3.000 -BCB HMD2 CMD HMD1 109.470 3.000 -BCB C2D C1D CHD 117.000 3.000 -BCB C2D C1D ND 108.000 3.000 -BCB CHD C1D ND 108.000 3.000 -BCB C1D CHD HHD 120.000 3.000 -BCB C1D CHD C4C 120.000 3.000 -BCB HHD CHD C4C 120.000 3.000 -BCB C3D C4D ND 108.000 3.000 -BCB C3D C4D CHA 108.000 3.000 -BCB ND C4D CHA 108.000 3.000 -BCB C4D ND MG 109.500 3.000 -BCB C4D ND C1D 109.500 3.000 -BCB MG ND C1D 109.500 3.000 -BCB ND MG NC 90.000 3.000 -BCB ND MG NB 180.000 3.000 -BCB ND MG NA 90.000 3.000 -BCB NC MG NB 90.000 3.000 -BCB NC MG NA 180.000 3.000 -BCB NB MG NA 90.000 3.000 -BCB MG NC C4C 126.000 3.000 -BCB MG NC C1C 126.000 3.000 -BCB C4C NC C1C 108.000 3.000 -BCB NC C4C C3C 108.000 3.000 -BCB NC C4C CHD 108.000 3.000 -BCB C3C C4C CHD 117.000 3.000 -BCB C4C C3C CAC 117.000 3.000 -BCB C4C C3C C2C 126.000 3.000 -BCB CAC C3C C2C 108.000 3.000 -BCB C3C CAC HAC1 120.000 3.000 -BCB C3C CAC CBC 120.000 3.000 -BCB HAC1 CAC CBC 120.000 3.000 -BCB CAC CBC HBC3 109.470 3.000 -BCB CAC CBC HBC2 109.470 3.000 -BCB CAC CBC HBC1 109.470 3.000 -BCB HBC3 CBC HBC2 109.470 3.000 -BCB HBC3 CBC HBC1 109.470 3.000 -BCB HBC2 CBC HBC1 109.470 3.000 -BCB C3C C2C H2C 109.470 3.000 -BCB C3C C2C CMC 109.470 3.000 -BCB C3C C2C C1C 109.500 3.000 -BCB H2C C2C CMC 108.340 3.000 -BCB H2C C2C C1C 109.470 3.000 -BCB CMC C2C C1C 109.470 3.000 -BCB C2C CMC HMC3 109.470 3.000 -BCB C2C CMC HMC2 109.470 3.000 -BCB C2C CMC HMC1 109.470 3.000 -BCB HMC3 CMC HMC2 109.470 3.000 -BCB HMC3 CMC HMC1 109.470 3.000 -BCB HMC2 CMC HMC1 109.470 3.000 -BCB C2C C1C CHC 108.000 3.000 -BCB C2C C1C NC 126.000 3.000 -BCB CHC C1C NC 108.000 3.000 -BCB C1C CHC HHC 120.000 3.000 -BCB C1C CHC C4B 120.000 3.000 -BCB HHC CHC C4B 120.000 3.000 -BCB MG NB C4B 109.500 3.000 -BCB MG NB C1B 109.500 3.000 -BCB C4B NB C1B 109.500 3.000 -BCB NB C4B C3B 108.000 3.000 -BCB NB C4B CHC 108.000 3.000 -BCB C3B C4B CHC 117.000 3.000 -BCB C4B C3B CAB 117.000 3.000 -BCB C4B C3B C2B 108.000 3.000 -BCB CAB C3B C2B 117.000 3.000 -BCB C3B CAB CBB 116.500 3.000 -BCB C3B CAB OBB 120.500 3.000 -BCB CBB CAB OBB 123.000 3.000 -BCB CAB CBB HBB3 109.470 3.000 -BCB CAB CBB HBB2 109.470 3.000 -BCB CAB CBB HBB1 109.470 3.000 -BCB HBB3 CBB HBB2 109.470 3.000 -BCB HBB3 CBB HBB1 109.470 3.000 -BCB HBB2 CBB HBB1 109.470 3.000 -BCB C3B C2B CMB 126.000 3.000 -BCB C3B C2B C1B 108.000 3.000 -BCB CMB C2B C1B 126.000 3.000 -BCB C2B CMB HMB3 109.470 3.000 -BCB C2B CMB HMB2 109.470 3.000 -BCB C2B CMB HMB1 109.470 3.000 -BCB HMB3 CMB HMB2 109.470 3.000 -BCB HMB3 CMB HMB1 109.470 3.000 -BCB HMB2 CMB HMB1 109.470 3.000 -BCB C2B C1B CHB 117.000 3.000 -BCB C2B C1B NB 108.000 3.000 -BCB CHB C1B NB 108.000 3.000 -BCB C1B CHB HHB 120.000 3.000 -BCB C1B CHB C4A 120.000 3.000 -BCB HHB CHB C4A 120.000 3.000 -BCB CBD CHA C1A 108.000 3.000 -BCB CBD CHA C4D 108.000 3.000 -BCB C1A CHA C4D 108.000 3.000 -BCB CHA C1A NA 120.000 3.000 -BCB CHA C1A C2A 120.000 3.000 -BCB NA C1A C2A 116.500 3.000 -BCB C1A NA C4A 120.000 3.000 -BCB C1A NA MG 120.000 3.000 -BCB C4A NA MG 120.000 3.000 -BCB NA C4A C3A 116.500 3.000 -BCB NA C4A CHB 116.500 3.000 -BCB C3A C4A CHB 120.000 3.000 -BCB C4A C3A H3A 108.810 3.000 -BCB C4A C3A CMA 109.470 3.000 -BCB C4A C3A C2A 109.470 3.000 -BCB H3A C3A CMA 108.340 3.000 -BCB H3A C3A C2A 108.340 3.000 -BCB CMA C3A C2A 111.000 3.000 -BCB C3A CMA HMA3 109.470 3.000 -BCB C3A CMA HMA2 109.470 3.000 -BCB C3A CMA HMA1 109.470 3.000 -BCB HMA3 CMA HMA2 109.470 3.000 -BCB HMA3 CMA HMA1 109.470 3.000 -BCB HMA2 CMA HMA1 109.470 3.000 -BCB C3A C2A H2A 108.340 3.000 -BCB C3A C2A CAA 111.000 3.000 -BCB C3A C2A C1A 109.470 3.000 -BCB H2A C2A CAA 108.340 3.000 -BCB H2A C2A C1A 108.810 3.000 -BCB CAA C2A C1A 109.470 3.000 -BCB C2A CAA HAA1 109.470 3.000 -BCB C2A CAA HAA2 109.470 3.000 -BCB C2A CAA CBA 111.000 3.000 -BCB HAA1 CAA HAA2 107.900 3.000 -BCB HAA1 CAA CBA 109.470 3.000 -BCB HAA2 CAA CBA 109.470 3.000 -BCB CAA CBA HBA1 109.470 3.000 -BCB CAA CBA HBA2 109.470 3.000 -BCB CAA CBA CGA 109.470 3.000 -BCB HBA1 CBA HBA2 107.900 3.000 -BCB HBA1 CBA CGA 109.470 3.000 -BCB HBA2 CBA CGA 109.470 3.000 -BCB CBA CGA O1A 120.500 3.000 -BCB CBA CGA O2A 120.000 3.000 -BCB O1A CGA O2A 119.000 3.000 -BCB CGA O2A C1 120.000 3.000 -BCB O2A C1 H11 109.470 3.000 -BCB O2A C1 H12 109.470 3.000 -BCB O2A C1 C2 109.500 3.000 -BCB H11 C1 H12 107.900 3.000 -BCB H11 C1 C2 109.470 3.000 -BCB H12 C1 C2 109.470 3.000 -BCB C1 C2 H2 120.000 3.000 -BCB C1 C2 C3 120.500 3.000 -BCB H2 C2 C3 120.000 3.000 -BCB C2 C3 C4 120.000 3.000 -BCB C2 C3 C5 120.000 3.000 -BCB C4 C3 C5 120.000 3.000 -BCB C3 C4 H43 109.470 3.000 -BCB C3 C4 H42 109.470 3.000 -BCB C3 C4 H41 109.470 3.000 -BCB H43 C4 H42 109.470 3.000 -BCB H43 C4 H41 109.470 3.000 -BCB H42 C4 H41 109.470 3.000 -BCB C3 C5 H51 109.470 3.000 -BCB C3 C5 H52 109.470 3.000 -BCB C3 C5 C6 109.470 3.000 -BCB H51 C5 H52 107.900 3.000 -BCB H51 C5 C6 109.470 3.000 -BCB H52 C5 C6 109.470 3.000 -BCB C5 C6 H61 109.470 3.000 -BCB C5 C6 H62 109.470 3.000 -BCB C5 C6 C7 111.000 3.000 -BCB H61 C6 H62 107.900 3.000 -BCB H61 C6 C7 109.470 3.000 -BCB H62 C6 C7 109.470 3.000 -BCB C6 C7 H71 109.470 3.000 -BCB C6 C7 H72 109.470 3.000 -BCB C6 C7 C8 111.000 3.000 -BCB H71 C7 H72 107.900 3.000 -BCB H71 C7 C8 109.470 3.000 -BCB H72 C7 C8 109.470 3.000 -BCB C7 C8 H8 108.340 3.000 -BCB C7 C8 C9 111.000 3.000 -BCB C7 C8 C10 109.470 3.000 -BCB H8 C8 C9 108.340 3.000 -BCB H8 C8 C10 108.340 3.000 -BCB C9 C8 C10 111.000 3.000 -BCB C8 C9 H93 109.470 3.000 -BCB C8 C9 H92 109.470 3.000 -BCB C8 C9 H91 109.470 3.000 -BCB H93 C9 H92 109.470 3.000 -BCB H93 C9 H91 109.470 3.000 -BCB H92 C9 H91 109.470 3.000 -BCB C8 C10 H101 109.470 3.000 -BCB C8 C10 H102 109.470 3.000 -BCB C8 C10 C11 111.000 3.000 -BCB H101 C10 H102 107.900 3.000 -BCB H101 C10 C11 109.470 3.000 -BCB H102 C10 C11 109.470 3.000 -BCB C10 C11 H111 109.470 3.000 -BCB C10 C11 H112 109.470 3.000 -BCB C10 C11 C12 111.000 3.000 -BCB H111 C11 H112 107.900 3.000 -BCB H111 C11 C12 109.470 3.000 -BCB H112 C11 C12 109.470 3.000 -BCB C11 C12 H121 109.470 3.000 -BCB C11 C12 H122 109.470 3.000 -BCB C11 C12 C13 111.000 3.000 -BCB H121 C12 H122 107.900 3.000 -BCB H121 C12 C13 109.470 3.000 -BCB H122 C12 C13 109.470 3.000 -BCB C12 C13 H13 108.340 3.000 -BCB C12 C13 C14 111.000 3.000 -BCB C12 C13 C15 109.470 3.000 -BCB H13 C13 C14 108.340 3.000 -BCB H13 C13 C15 108.340 3.000 -BCB C14 C13 C15 111.000 3.000 -BCB C13 C14 H143 109.470 3.000 -BCB C13 C14 H142 109.470 3.000 -BCB C13 C14 H141 109.470 3.000 -BCB H143 C14 H142 109.470 3.000 -BCB H143 C14 H141 109.470 3.000 -BCB H142 C14 H141 109.470 3.000 -BCB C13 C15 H151 109.470 3.000 -BCB C13 C15 H152 109.470 3.000 -BCB C13 C15 C16 111.000 3.000 -BCB H151 C15 H152 107.900 3.000 -BCB H151 C15 C16 109.470 3.000 -BCB H152 C15 C16 109.470 3.000 -BCB C15 C16 H161 109.470 3.000 -BCB C15 C16 H162 109.470 3.000 -BCB C15 C16 C17 111.000 3.000 -BCB H161 C16 H162 107.900 3.000 -BCB H161 C16 C17 109.470 3.000 -BCB H162 C16 C17 109.470 3.000 -BCB C16 C17 H171 109.470 3.000 -BCB C16 C17 H172 109.470 3.000 -BCB C16 C17 C18 111.000 3.000 -BCB H171 C17 H172 107.900 3.000 -BCB H171 C17 C18 109.470 3.000 -BCB H172 C17 C18 109.470 3.000 -BCB C17 C18 H18 108.340 3.000 -BCB C17 C18 C20 111.000 3.000 -BCB C17 C18 C19 111.000 3.000 -BCB H18 C18 C20 108.340 3.000 -BCB H18 C18 C19 108.340 3.000 -BCB C20 C18 C19 111.000 3.000 -BCB C18 C20 H203 109.470 3.000 -BCB C18 C20 H202 109.470 3.000 -BCB C18 C20 H201 109.470 3.000 -BCB H203 C20 H202 109.470 3.000 -BCB H203 C20 H201 109.470 3.000 -BCB H202 C20 H201 109.470 3.000 -BCB C18 C19 H193 109.470 3.000 -BCB C18 C19 H192 109.470 3.000 -BCB C18 C19 H191 109.470 3.000 -BCB H193 C19 H192 109.470 3.000 -BCB H193 C19 H191 109.470 3.000 -BCB H192 C19 H191 109.470 3.000 +BCB C1A CHA C4D 128.223 3.00 +BCB C1A CHA CBD 126.054 1.50 +BCB C4D CHA CBD 105.724 1.50 +BCB C4A CHB C1B 126.280 3.00 +BCB C4A CHB HHB 116.721 1.50 +BCB C1B CHB HHB 116.999 3.00 +BCB C4B CHC C1C 126.280 3.00 +BCB C4B CHC HHC 116.999 3.00 +BCB C1C CHC HHC 116.721 1.50 +BCB C4C CHD C1D 127.798 1.50 +BCB C4C CHD HHD 116.242 1.50 +BCB C1D CHD HHD 115.960 3.00 +BCB C1A NA C4A 108.091 1.50 +BCB CHA C1A NA 120.852 1.50 +BCB CHA C1A C2A 125.976 1.50 +BCB NA C1A C2A 113.172 1.50 +BCB C1A C2A C3A 101.706 1.50 +BCB C1A C2A CAA 112.476 3.00 +BCB C1A C2A H2A 110.823 3.00 +BCB C3A C2A CAA 112.326 3.00 +BCB C3A C2A H2A 110.493 3.00 +BCB CAA C2A H2A 108.352 2.14 +BCB C2A C3A C4A 101.953 1.50 +BCB C2A C3A CMA 112.414 1.50 +BCB C2A C3A H3A 110.907 3.00 +BCB C4A C3A CMA 112.951 1.50 +BCB C4A C3A H3A 110.632 3.00 +BCB CMA C3A H3A 106.927 3.00 +BCB CHB C4A NA 124.242 1.50 +BCB CHB C4A C3A 122.183 2.05 +BCB NA C4A C3A 113.574 1.50 +BCB C3A CMA HMA1 109.886 1.50 +BCB C3A CMA HMA2 109.886 1.50 +BCB C3A CMA HMA3 109.886 1.50 +BCB HMA1 CMA HMA2 109.374 2.18 +BCB HMA1 CMA HMA3 109.374 2.18 +BCB HMA2 CMA HMA3 109.374 2.18 +BCB C2A CAA CBA 114.776 1.50 +BCB C2A CAA HAA1 108.647 1.50 +BCB C2A CAA HAA2 108.647 1.50 +BCB CBA CAA HAA1 108.901 1.50 +BCB CBA CAA HAA2 108.901 1.50 +BCB HAA1 CAA HAA2 107.711 1.50 +BCB CAA CBA CGA 112.753 3.00 +BCB CAA CBA HBA1 108.907 1.50 +BCB CAA CBA HBA2 108.907 1.50 +BCB CGA CBA HBA1 108.908 1.50 +BCB CGA CBA HBA2 108.908 1.50 +BCB HBA1 CBA HBA2 107.539 1.50 +BCB CBA CGA O1A 125.336 1.50 +BCB CBA CGA O2A 111.652 1.50 +BCB O1A CGA O2A 123.012 1.56 +BCB CGA O2A C1 116.186 3.00 +BCB C1B NB C4B 105.796 3.00 +BCB CHB C1B NB 122.477 3.00 +BCB CHB C1B C2B 128.232 3.00 +BCB NB C1B C2B 109.291 1.50 +BCB C1B C2B C3B 108.186 3.00 +BCB C1B C2B CMB 125.622 1.50 +BCB C3B C2B CMB 126.192 1.55 +BCB C2B C3B C4B 107.432 3.00 +BCB C2B C3B CAB 128.774 3.00 +BCB C4B C3B CAB 123.794 3.00 +BCB CHC C4B NB 121.757 3.00 +BCB CHC C4B C3B 128.949 3.00 +BCB NB C4B C3B 109.294 2.29 +BCB C2B CMB HMB1 109.572 1.50 +BCB C2B CMB HMB2 109.572 1.50 +BCB C2B CMB HMB3 109.572 1.50 +BCB HMB1 CMB HMB2 109.322 1.87 +BCB HMB1 CMB HMB3 109.322 1.87 +BCB HMB2 CMB HMB3 109.322 1.87 +BCB C3B CAB OBB 120.779 1.85 +BCB C3B CAB CBB 119.704 1.52 +BCB OBB CAB CBB 119.517 1.72 +BCB CAB CBB HBB1 109.479 1.50 +BCB CAB CBB HBB2 109.479 1.50 +BCB CAB CBB HBB3 109.479 1.50 +BCB HBB1 CBB HBB2 109.388 2.41 +BCB HBB1 CBB HBB3 109.388 2.41 +BCB HBB2 CBB HBB3 109.388 2.41 +BCB C1C NC C4C 106.295 3.00 +BCB CHC C1C NC 123.989 3.00 +BCB CHC C1C C2C 124.120 3.00 +BCB NC C1C C2C 111.891 2.95 +BCB C1C C2C C3C 102.847 3.00 +BCB C1C C2C CMC 111.549 3.00 +BCB C1C C2C H2C 110.329 2.81 +BCB C3C C2C CMC 113.457 1.50 +BCB C3C C2C H2C 109.724 1.50 +BCB CMC C2C H2C 106.679 3.00 +BCB C2C C3C C4C 109.445 3.00 +BCB C2C C3C CAC 124.884 3.00 +BCB C4C C3C CAC 125.671 3.00 +BCB CHD C4C NC 122.430 1.50 +BCB CHD C4C C3C 129.498 3.00 +BCB NC C4C C3C 108.072 3.00 +BCB C2C CMC HMC1 109.000 3.00 +BCB C2C CMC HMC2 109.000 3.00 +BCB C2C CMC HMC3 109.000 3.00 +BCB HMC1 CMC HMC2 109.374 2.18 +BCB HMC1 CMC HMC3 109.374 2.18 +BCB HMC2 CMC HMC3 109.374 2.18 +BCB C3C CAC CBC 126.382 3.00 +BCB C3C CAC HAC1 116.791 1.75 +BCB CBC CAC HAC1 116.828 1.50 +BCB CAC CBC HBC1 109.956 3.00 +BCB CAC CBC HBC2 109.956 3.00 +BCB CAC CBC HBC3 109.956 3.00 +BCB HBC1 CBC HBC2 109.050 3.00 +BCB HBC1 CBC HBC3 109.050 3.00 +BCB HBC2 CBC HBC3 109.050 3.00 +BCB C1D ND C4D 106.332 3.00 +BCB CHD C1D ND 122.578 3.00 +BCB CHD C1D C2D 128.332 3.00 +BCB ND C1D C2D 109.090 1.50 +BCB C1D C2D C3D 107.688 3.00 +BCB C1D C2D CMD 126.278 3.00 +BCB C3D C2D CMD 126.034 2.54 +BCB C2D C3D C4D 108.166 3.00 +BCB C2D C3D CAD 143.238 2.44 +BCB C4D C3D CAD 108.596 3.00 +BCB CHA C4D ND 138.344 3.00 +BCB CHA C4D C3D 112.932 3.00 +BCB ND C4D C3D 108.723 3.00 +BCB C2D CMD HMD1 109.553 1.50 +BCB C2D CMD HMD2 109.553 1.50 +BCB C2D CMD HMD3 109.553 1.50 +BCB HMD1 CMD HMD2 109.464 1.50 +BCB HMD1 CMD HMD3 109.464 1.50 +BCB HMD2 CMD HMD3 109.464 1.50 +BCB C3D CAD OBD 130.496 1.50 +BCB C3D CAD CBD 106.575 1.50 +BCB OBD CAD CBD 122.928 1.50 +BCB CHA CBD CAD 104.366 1.50 +BCB CHA CBD CGD 112.379 1.50 +BCB CHA CBD HBD 109.659 1.50 +BCB CAD CBD CGD 108.936 3.00 +BCB CAD CBD HBD 112.478 3.00 +BCB CGD CBD HBD 108.997 2.84 +BCB CBD CGD O1D 124.250 1.50 +BCB CBD CGD O2D 112.094 1.50 +BCB O1D CGD O2D 123.655 1.75 +BCB CGD O2D CED 116.110 1.50 +BCB O2D CED HED1 109.385 1.50 +BCB O2D CED HED2 109.385 1.50 +BCB O2D CED HED3 109.385 1.50 +BCB HED1 CED HED2 109.526 2.98 +BCB HED1 CED HED3 109.526 2.98 +BCB HED2 CED HED3 109.526 2.98 +BCB O2A C1 C2 109.743 3.00 +BCB O2A C1 H11 109.337 1.50 +BCB O2A C1 H12 109.337 1.50 +BCB C2 C1 H11 109.744 1.70 +BCB C2 C1 H12 109.744 1.70 +BCB H11 C1 H12 108.530 1.50 +BCB C1 C2 C3 126.687 1.50 +BCB C1 C2 H2 116.859 3.00 +BCB C3 C2 H2 116.454 1.50 +BCB C2 C3 C4 123.136 3.00 +BCB C2 C3 C5 121.464 3.00 +BCB C4 C3 C5 115.400 1.50 +BCB C3 C4 H41 109.593 1.50 +BCB C3 C4 H42 109.593 1.50 +BCB C3 C4 H43 109.593 1.50 +BCB H41 C4 H42 109.310 2.16 +BCB H41 C4 H43 109.310 2.16 +BCB H42 C4 H43 109.310 2.16 +BCB C3 C5 C6 113.665 2.18 +BCB C3 C5 H51 108.787 1.50 +BCB C3 C5 H52 108.787 1.50 +BCB C6 C5 H51 108.443 1.50 +BCB C6 C5 H52 108.443 1.50 +BCB H51 C5 H52 107.670 1.50 +BCB C5 C6 C7 113.945 2.56 +BCB C5 C6 H61 108.455 2.25 +BCB C5 C6 H62 108.455 2.25 +BCB C7 C6 H61 108.686 1.50 +BCB C7 C6 H62 108.686 1.50 +BCB H61 C6 H62 107.566 1.82 +BCB C6 C7 C8 113.555 1.50 +BCB C6 C7 H71 108.411 1.50 +BCB C6 C7 H72 108.411 1.50 +BCB C8 C7 H71 108.535 1.50 +BCB C8 C7 H72 108.535 1.50 +BCB H71 C7 H72 107.516 1.50 +BCB C7 C8 C9 111.582 1.50 +BCB C7 C8 C10 112.181 3.00 +BCB C7 C8 H8 106.964 2.50 +BCB C9 C8 C10 111.582 1.50 +BCB C9 C8 H8 108.047 1.59 +BCB C10 C8 H8 106.964 2.50 +BCB C8 C9 H91 109.709 1.50 +BCB C8 C9 H92 109.709 1.50 +BCB C8 C9 H93 109.709 1.50 +BCB H91 C9 H92 109.390 1.50 +BCB H91 C9 H93 109.390 1.50 +BCB H92 C9 H93 109.390 1.50 +BCB C8 C10 C11 113.555 1.50 +BCB C8 C10 H101 108.535 1.50 +BCB C8 C10 H102 108.535 1.50 +BCB C11 C10 H101 108.411 1.50 +BCB C11 C10 H102 108.411 1.50 +BCB H101 C10 H102 107.516 1.50 +BCB C10 C11 C12 114.412 3.00 +BCB C10 C11 H111 108.686 1.50 +BCB C10 C11 H112 108.686 1.50 +BCB C12 C11 H111 108.686 1.50 +BCB C12 C11 H112 108.686 1.50 +BCB H111 C11 H112 107.566 1.82 +BCB C11 C12 C13 113.555 1.50 +BCB C11 C12 H121 108.411 1.50 +BCB C11 C12 H122 108.411 1.50 +BCB C13 C12 H121 108.535 1.50 +BCB C13 C12 H122 108.535 1.50 +BCB H121 C12 H122 107.516 1.50 +BCB C12 C13 C14 111.582 1.50 +BCB C12 C13 C15 112.181 3.00 +BCB C12 C13 H13 106.964 2.50 +BCB C14 C13 C15 111.582 1.50 +BCB C14 C13 H13 108.047 1.59 +BCB C15 C13 H13 106.964 2.50 +BCB C13 C14 H141 109.709 1.50 +BCB C13 C14 H142 109.709 1.50 +BCB C13 C14 H143 109.709 1.50 +BCB H141 C14 H142 109.390 1.50 +BCB H141 C14 H143 109.390 1.50 +BCB H142 C14 H143 109.390 1.50 +BCB C13 C15 C16 113.555 1.50 +BCB C13 C15 H151 108.535 1.50 +BCB C13 C15 H152 108.535 1.50 +BCB C16 C15 H151 108.411 1.50 +BCB C16 C15 H152 108.411 1.50 +BCB H151 C15 H152 107.516 1.50 +BCB C15 C16 C17 114.412 3.00 +BCB C15 C16 H161 108.686 1.50 +BCB C15 C16 H162 108.686 1.50 +BCB C17 C16 H161 108.686 1.50 +BCB C17 C16 H162 108.686 1.50 +BCB H161 C16 H162 107.566 1.82 +BCB C16 C17 C18 115.401 1.50 +BCB C16 C17 H171 108.411 1.50 +BCB C16 C17 H172 108.411 1.50 +BCB C18 C17 H171 108.450 1.50 +BCB C18 C17 H172 108.450 1.50 +BCB H171 C17 H172 107.516 1.50 +BCB C17 C18 C19 111.499 3.00 +BCB C17 C18 C20 111.499 3.00 +BCB C17 C18 H18 107.743 1.50 +BCB C19 C18 C20 110.647 1.82 +BCB C19 C18 H18 107.962 1.81 +BCB C20 C18 H18 107.962 1.81 +BCB C18 C19 H191 109.527 1.50 +BCB C18 C19 H192 109.527 1.50 +BCB C18 C19 H193 109.527 1.50 +BCB H191 C19 H192 109.390 1.50 +BCB H191 C19 H193 109.390 1.50 +BCB H192 C19 H193 109.390 1.50 +BCB C18 C20 H201 109.527 1.50 +BCB C18 C20 H202 109.527 1.50 +BCB C18 C20 H203 109.527 1.50 +BCB H201 C20 H202 109.390 1.50 +BCB H201 C20 H203 109.390 1.50 +BCB H202 C20 H203 109.390 1.50 +BCB NA MG NB 90.0 5.0 +BCB NA MG NC 180.0 5.0 +BCB NA MG ND 90.0 5.0 +BCB NB MG NC 90.0 5.0 +BCB NB MG ND 180.0 5.0 +BCB NC MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -764,76 +901,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BCB var_1 O1D CGD O2D CED 22.952 20.000 1 -BCB var_2 CGD O2D CED HED1 -179.962 20.000 1 -BCB var_3 O1D CGD CBD CHA -140.551 20.000 3 -BCB CONST_1 CGD CBD CAD C3D 0.000 0.000 0 -BCB CONST_2 CBD CAD C3D C4D -5.735 0.000 0 -BCB CONST_3 CAD C3D C2D C1D -178.736 0.000 0 -BCB var_4 C3D C2D CMD HMD1 -2.552 20.000 1 -BCB CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -BCB var_5 C2D C1D CHD C4C 166.062 20.000 1 -BCB var_6 C1D CHD C4C NC -1.240 20.000 1 -BCB CONST_5 CAD C3D C4D ND -177.688 0.000 0 -BCB CONST_6 C3D C4D ND MG 0.000 0.000 0 -BCB CONST_7 C4D ND C1D C2D 8.775 0.000 0 -BCB var_7 C4D ND MG NB 95.989 20.000 1 -BCB var_8 ND MG NA C1A -5.205 20.000 1 -BCB var_9 ND MG NC C4C 11.405 20.000 1 -BCB CONST_8 MG NC C1C C2C -164.471 0.000 0 -BCB CONST_9 MG NC C4C C3C 169.945 0.000 0 -BCB CONST_10 NC C4C C3C C2C 0.000 0.000 0 -BCB CONST_11 C4C C3C CAC CBC -172.437 0.000 0 -BCB var_10 C3C CAC CBC HBC1 -179.988 20.000 1 -BCB CONST_12 C4C C3C C2C C1C 9.034 0.000 0 -BCB var_11 C3C C2C CMC HMC1 -64.673 20.000 3 -BCB CONST_13 C3C C2C C1C CHC 168.976 0.000 0 -BCB var_12 C2C C1C CHC C4B 175.625 20.000 1 -BCB var_13 C1C CHC C4B NB -1.724 20.000 1 -BCB var_14 ND MG NB C4B 97.645 20.000 1 -BCB CONST_14 MG NB C1B C2B 0.000 0.000 0 -BCB CONST_15 MG NB C4B C3B 0.000 0.000 0 -BCB CONST_16 NB C4B C3B C2B 0.000 0.000 0 -BCB var_15 C4B C3B CAB OBB -28.312 20.000 1 -BCB var_16 C3B CAB CBB HBB1 179.974 20.000 1 -BCB CONST_17 C4B C3B C2B C1B 0.000 0.000 0 -BCB var_17 C3B C2B CMB HMB1 1.625 20.000 1 -BCB CONST_18 C3B C2B C1B CHB 180.000 0.000 0 -BCB var_18 C2B C1B CHB C4A -177.286 20.000 1 -BCB var_19 C1B CHB C4A NA 0.624 20.000 1 -BCB var_20 CGD CBD CHA C1A 54.365 20.000 1 -BCB CONST_19 CBD CHA C4D C3D 4.439 0.000 0 -BCB var_21 CBD CHA C1A NA -169.939 20.000 1 -BCB var_22 CHA C1A C2A C3A -169.948 20.000 3 -BCB CONST_20 CHA C1A NA C4A 180.000 0.000 0 -BCB CONST_21 C1A NA C4A C3A 0.000 0.000 0 -BCB var_23 NA C4A C3A C2A 19.429 20.000 3 -BCB var_24 C4A C3A CMA HMA1 -67.170 20.000 3 -BCB var_25 C4A C3A C2A CAA 100.751 20.000 3 -BCB var_26 C3A C2A CAA CBA -64.593 20.000 3 -BCB var_27 C2A CAA CBA CGA 173.331 20.000 3 -BCB var_28 CAA CBA CGA O2A 174.204 20.000 3 -BCB var_29 CBA CGA O2A C1 172.651 20.000 1 -BCB var_30 CGA O2A C1 C2 -81.946 20.000 1 -BCB var_31 O2A C1 C2 C3 122.818 20.000 1 -BCB CONST_22 C1 C2 C3 C5 -178.471 0.000 0 -BCB var_32 C2 C3 C4 H41 179.980 20.000 1 -BCB var_33 C2 C3 C5 C6 96.066 20.000 3 -BCB var_34 C3 C5 C6 C7 -78.421 20.000 3 -BCB var_35 C5 C6 C7 C8 171.709 20.000 3 -BCB var_36 C6 C7 C8 C10 177.893 20.000 3 -BCB var_37 C7 C8 C9 H91 -179.946 20.000 3 -BCB var_38 C7 C8 C10 C11 -178.497 20.000 3 -BCB var_39 C8 C10 C11 C12 164.033 20.000 3 -BCB var_40 C10 C11 C12 C13 -169.198 20.000 3 -BCB var_41 C11 C12 C13 C15 -172.416 20.000 3 -BCB var_42 C12 C13 C14 H141 -179.971 20.000 3 -BCB var_43 C12 C13 C15 C16 -146.738 20.000 3 -BCB var_44 C13 C15 C16 C17 78.970 20.000 3 -BCB var_45 C15 C16 C17 C18 -160.919 20.000 3 -BCB var_46 C16 C17 C18 C19 -65.113 20.000 3 -BCB var_47 C17 C18 C20 H201 179.950 20.000 3 -BCB var_48 C17 C18 C19 H191 -179.984 20.000 3 +BCB sp2_sp2_37 C3D C4D CHA CBD 0.000 5.0 1 +BCB sp2_sp2_40 ND C4D CHA C1A 0.000 5.0 1 +BCB sp2_sp3_35 C1A CHA CBD CGD -60.000 20.0 6 +BCB sp2_sp2_45 C2A C1A CHA CBD 180.000 5.0 2 +BCB sp2_sp2_48 NA C1A CHA C4D 180.000 5.0 2 +BCB sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 +BCB sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 +BCB sp2_sp2_75 CBA CGA O2A C1 180.000 5.0 2 +BCB sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 +BCB const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 +BCB const_77 C3B C4B NB C1B 0.000 0.0 1 +BCB const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 +BCB const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 +BCB const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 +BCB const_12 CMB C2B C3B CAB 0.000 0.0 1 +BCB sp2_sp3_43 C1B C2B CMB HMB1 150.000 20.0 6 +BCB const_13 C2B C3B C4B NB 0.000 0.0 1 +BCB const_16 CAB C3B C4B CHC 0.000 0.0 1 +BCB sp2_sp2_79 C2B C3B CAB CBB 180.000 5.0 2 +BCB sp2_sp2_82 C4B C3B CAB OBB 180.000 5.0 2 +BCB sp2_sp2_53 C2B C1B CHB C4A 180.000 5.0 2 +BCB sp2_sp2_56 NB C1B CHB HHB 180.000 5.0 2 +BCB sp2_sp2_49 C3A C4A CHB C1B 180.000 5.0 2 +BCB sp2_sp2_52 NA C4A CHB HHB 180.000 5.0 2 +BCB sp2_sp3_52 OBB CAB CBB HBB1 180.000 20.0 6 +BCB sp2_sp2_17 C2C C1C NC C4C 0.000 5.0 1 +BCB sp2_sp2_83 C3C C4C NC C1C 0.000 5.0 1 +BCB sp2_sp3_17 CHC C1C C2C CMC -60.000 20.0 6 +BCB sp2_sp3_23 CAC C3C C2C CMC -60.000 20.0 6 +BCB sp3_sp3_40 C1C C2C CMC HMC1 180.000 10.0 3 +BCB sp2_sp2_19 C2C C3C C4C NC 0.000 5.0 1 +BCB sp2_sp2_22 CAC C3C C4C CHD 0.000 5.0 1 +BCB sp2_sp2_85 C2C C3C CAC CBC 180.000 5.0 2 +BCB sp2_sp2_88 C4C C3C CAC HAC1 180.000 5.0 2 +BCB sp2_sp2_57 C3B C4B CHC C1C 180.000 5.0 2 +BCB sp2_sp2_60 NB C4B CHC HHC 180.000 5.0 2 +BCB sp2_sp2_61 C2C C1C CHC C4B 180.000 5.0 2 +BCB sp2_sp2_64 NC C1C CHC HHC 180.000 5.0 2 +BCB sp2_sp3_55 C3C CAC CBC HBC1 0.000 20.0 6 +BCB const_23 C2D C1D ND C4D 0.000 0.0 1 +BCB const_89 C3D C4D ND C1D 0.000 0.0 1 +BCB const_25 ND C1D C2D C3D 0.000 0.0 1 +BCB const_28 CHD C1D C2D CMD 0.000 0.0 1 +BCB const_29 C1D C2D C3D C4D 0.000 0.0 1 +BCB const_32 CMD C2D C3D CAD 0.000 0.0 1 +BCB sp2_sp3_61 C1D C2D CMD HMD1 150.000 20.0 6 +BCB const_33 C2D C3D C4D ND 0.000 0.0 1 +BCB const_36 CAD C3D C4D CHA 0.000 0.0 1 +BCB sp2_sp2_41 C4D C3D CAD CBD 0.000 5.0 1 +BCB sp2_sp2_44 C2D C3D CAD OBD 0.000 5.0 1 +BCB sp2_sp3_29 OBD CAD CBD CGD -60.000 20.0 6 +BCB sp2_sp2_65 C3C C4C CHD C1D 180.000 5.0 2 +BCB sp2_sp2_68 NC C4C CHD HHD 180.000 5.0 2 +BCB sp2_sp2_69 C2D C1D CHD C4C 180.000 5.0 2 +BCB sp2_sp2_72 ND C1D CHD HHD 180.000 5.0 2 +BCB sp2_sp3_67 O1D CGD CBD CHA 0.000 20.0 6 +BCB sp2_sp2_91 CBD CGD O2D CED 180.000 5.0 2 +BCB sp3_sp3_50 HED1 CED O2D CGD -60.000 20.0 3 +BCB sp2_sp3_74 C3 C2 C1 O2A 120.000 20.0 6 +BCB sp2_sp2_93 C1 C2 C3 C5 180.000 5.0 2 +BCB sp2_sp2_96 H2 C2 C3 C4 180.000 5.0 2 +BCB sp2_sp3_79 C2 C3 C4 H41 0.000 20.0 6 +BCB sp2_sp3_86 C2 C3 C5 C6 120.000 20.0 6 +BCB sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 +BCB sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +BCB sp2_sp2_73 C3A C4A NA C1A 0.000 5.0 1 +BCB sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 +BCB sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 +BCB sp3_sp3_80 C7 C8 C9 H91 180.000 10.0 3 +BCB sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 +BCB sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 +BCB sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 +BCB sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 +BCB sp3_sp3_125 C12 C13 C14 H141 180.000 10.0 3 +BCB sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 +BCB sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 +BCB sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 +BCB sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 +BCB sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 +BCB sp3_sp3_170 C17 C18 C19 H191 180.000 10.0 3 +BCB sp3_sp3_182 C17 C18 C20 H201 60.000 10.0 3 +BCB sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 +BCB sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 +BCB sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +BCB sp3_sp3_19 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -843,98 +995,146 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BCB chir_01 C2A C1A C3A CAA positiv -BCB chir_02 C3A C2A C4A CMA negativ -BCB chir_03 NB MG C1B C4B positiv -BCB chir_04 C2C C1C C3C CMC negativ -BCB chir_05 ND MG C1D C4D positiv -BCB chir_06 CBD CHA CAD CGD positiv -BCB chir_07 C8 C7 C9 C10 positiv -BCB chir_08 C13 C12 C14 C15 positiv -BCB chir_09 C18 C17 C19 C20 positiv +BCB chir_1 C2A C1A C3A CAA positive +BCB chir_2 C3A C4A C2A CMA positive +BCB chir_3 C2C C1C C3C CMC negative +BCB chir_4 CBD CGD CAD CHA negative +BCB chir_5 C8 C7 C10 C9 negative +BCB chir_6 C13 C12 C15 C14 negative +BCB chir_7 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BCB plan-1 CHA 0.020 -BCB plan-1 C1A 0.020 -BCB plan-1 C4D 0.020 -BCB plan-1 CBD 0.020 -BCB plan-1 CAD 0.020 -BCB plan-1 ND 0.020 -BCB plan-1 C3D 0.020 -BCB plan-1 OBD 0.020 -BCB plan-1 C1D 0.020 -BCB plan-1 C2D 0.020 -BCB plan-1 CHD 0.020 -BCB plan-1 CMD 0.020 -BCB plan-1 HHD 0.020 -BCB plan-2 CHB 0.020 -BCB plan-2 C4A 0.020 -BCB plan-2 C1B 0.020 -BCB plan-2 HHB 0.020 -BCB plan-3 CHC 0.020 -BCB plan-3 C4B 0.020 -BCB plan-3 C1C 0.020 -BCB plan-3 HHC 0.020 -BCB plan-4 CHD 0.020 -BCB plan-4 C4C 0.020 -BCB plan-4 C1D 0.020 -BCB plan-4 HHD 0.020 -BCB plan-5 NA 0.020 -BCB plan-5 MG 0.020 -BCB plan-5 C1A 0.020 -BCB plan-5 C4A 0.020 -BCB plan-6 C1A 0.020 -BCB plan-6 CHA 0.020 -BCB plan-6 NA 0.020 -BCB plan-6 C2A 0.020 -BCB plan-7 C4A 0.020 -BCB plan-7 CHB 0.020 -BCB plan-7 NA 0.020 -BCB plan-7 C3A 0.020 -BCB plan-7 HHB 0.020 -BCB plan-8 CGA 0.020 -BCB plan-8 CBA 0.020 -BCB plan-8 O1A 0.020 -BCB plan-8 O2A 0.020 -BCB plan-9 C1B 0.020 -BCB plan-9 CHB 0.020 -BCB plan-9 NB 0.020 -BCB plan-9 C2B 0.020 -BCB plan-9 C3B 0.020 -BCB plan-9 C4B 0.020 -BCB plan-9 CMB 0.020 -BCB plan-9 CAB 0.020 -BCB plan-9 CHC 0.020 -BCB plan-9 HHB 0.020 -BCB plan-9 HHC 0.020 -BCB plan-10 CAB 0.020 -BCB plan-10 C3B 0.020 -BCB plan-10 OBB 0.020 -BCB plan-10 CBB 0.020 -BCB plan-11 NC 0.020 -BCB plan-11 MG 0.020 -BCB plan-11 C1C 0.020 -BCB plan-11 C4C 0.020 -BCB plan-11 C2C 0.020 -BCB plan-11 C3C 0.020 -BCB plan-11 CHC 0.020 -BCB plan-11 CAC 0.020 -BCB plan-11 CHD 0.020 -BCB plan-11 CBC 0.020 -BCB plan-11 HAC1 0.020 -BCB plan-11 HHC 0.020 -BCB plan-11 HHD 0.020 -BCB plan-12 CGD 0.020 -BCB plan-12 CBD 0.020 -BCB plan-12 O1D 0.020 -BCB plan-12 O2D 0.020 -BCB plan-13 C2 0.020 -BCB plan-13 C1 0.020 -BCB plan-13 C3 0.020 -BCB plan-13 H2 0.020 -BCB plan-13 C4 0.020 -BCB plan-13 C5 0.020 +BCB plan-1 C1B 0.020 +BCB plan-1 C2B 0.020 +BCB plan-1 C3B 0.020 +BCB plan-1 C4B 0.020 +BCB plan-1 CAB 0.020 +BCB plan-1 CHB 0.020 +BCB plan-1 CHC 0.020 +BCB plan-1 CMB 0.020 +BCB plan-1 NB 0.020 +BCB plan-2 C1D 0.020 +BCB plan-2 C2D 0.020 +BCB plan-2 C3D 0.020 +BCB plan-2 C4D 0.020 +BCB plan-2 CAD 0.020 +BCB plan-2 CHA 0.020 +BCB plan-2 CHD 0.020 +BCB plan-2 CMD 0.020 +BCB plan-2 ND 0.020 +BCB plan-3 C1A 0.020 +BCB plan-3 C4D 0.020 +BCB plan-3 CBD 0.020 +BCB plan-3 CHA 0.020 +BCB plan-4 C1B 0.020 +BCB plan-4 C4A 0.020 +BCB plan-4 CHB 0.020 +BCB plan-4 HHB 0.020 +BCB plan-5 C1C 0.020 +BCB plan-5 C4B 0.020 +BCB plan-5 CHC 0.020 +BCB plan-5 HHC 0.020 +BCB plan-6 C1D 0.020 +BCB plan-6 C4C 0.020 +BCB plan-6 CHD 0.020 +BCB plan-6 HHD 0.020 +BCB plan-7 C1A 0.020 +BCB plan-7 C2A 0.020 +BCB plan-7 CHA 0.020 +BCB plan-7 NA 0.020 +BCB plan-8 C3A 0.020 +BCB plan-8 C4A 0.020 +BCB plan-8 CHB 0.020 +BCB plan-8 NA 0.020 +BCB plan-9 CBA 0.020 +BCB plan-9 CGA 0.020 +BCB plan-9 O1A 0.020 +BCB plan-9 O2A 0.020 +BCB plan-10 C3B 0.020 +BCB plan-10 CAB 0.020 +BCB plan-10 CBB 0.020 +BCB plan-10 OBB 0.020 +BCB plan-11 C1C 0.020 +BCB plan-11 C2C 0.020 +BCB plan-11 CHC 0.020 +BCB plan-11 NC 0.020 +BCB plan-12 C2C 0.020 +BCB plan-12 C3C 0.020 +BCB plan-12 C4C 0.020 +BCB plan-12 CAC 0.020 +BCB plan-13 C3C 0.020 +BCB plan-13 C4C 0.020 +BCB plan-13 CHD 0.020 +BCB plan-13 NC 0.020 +BCB plan-14 C3C 0.020 +BCB plan-14 CAC 0.020 +BCB plan-14 CBC 0.020 +BCB plan-14 HAC1 0.020 +BCB plan-15 C3D 0.020 +BCB plan-15 CAD 0.020 +BCB plan-15 CBD 0.020 +BCB plan-15 OBD 0.020 +BCB plan-16 CBD 0.020 +BCB plan-16 CGD 0.020 +BCB plan-16 O1D 0.020 +BCB plan-16 O2D 0.020 +BCB plan-17 C1 0.020 +BCB plan-17 C2 0.020 +BCB plan-17 C3 0.020 +BCB plan-17 H2 0.020 +BCB plan-18 C2 0.020 +BCB plan-18 C3 0.020 +BCB plan-18 C4 0.020 +BCB plan-18 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BCB ring-1 CHA NO +BCB ring-1 C3D NO +BCB ring-1 C4D NO +BCB ring-1 CAD NO +BCB ring-1 CBD NO +BCB ring-2 NB YES +BCB ring-2 C1B YES +BCB ring-2 C2B YES +BCB ring-2 C3B YES +BCB ring-2 C4B YES +BCB ring-3 NC NO +BCB ring-3 C1C NO +BCB ring-3 C2C NO +BCB ring-3 C3C NO +BCB ring-3 C4C NO +BCB ring-4 ND YES +BCB ring-4 C1D YES +BCB ring-4 C2D YES +BCB ring-4 C3D YES +BCB ring-4 C4D YES +BCB ring-5 NA NO +BCB ring-5 C1A NO +BCB ring-5 C2A NO +BCB ring-5 C3A NO +BCB ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BCB acedrg 287 "dictionary generator" +BCB acedrg_database 12 "data source" +BCB rdkit 2019.09.1 "Chemoinformatics tool" +BCB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BCB servalcat 0.4.62 'optimization tool' diff --git a/b/BCL.cif b/b/BCL.cif index 965f22d67d..367de1cd9e 100644 --- a/b/BCL.cif +++ b/b/BCL.cif @@ -7,158 +7,160 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BCL BCL 'BACTERIOCHLOROPHYLL A ' NON-POLYMER 140 66 . +BCL BCL "BACTERIOCHLOROPHYLL A" NON-POLYMER 139 65 . data_comp_BCL + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BCL O1D O O -0.500 0.000 0.000 0.000 -BCL CGD C C 0.000 1.155 0.305 0.372 -BCL O2D O O2 -0.500 1.532 1.440 0.006 -BCL CED C CH3 0.000 0.697 1.951 -1.169 -BCL HED3 H H 0.000 0.585 1.192 -1.912 -BCL HED2 H H 0.000 -0.277 2.243 -0.843 -BCL HED1 H H 0.000 1.162 2.797 -1.625 -BCL CBD C CH1 0.000 2.150 -0.670 1.049 -BCL HBD H H 0.000 2.938 -0.154 1.615 -BCL CAD C CR5 0.000 1.243 -1.593 1.954 -BCL OBD O O 0.000 0.386 -1.096 2.799 -BCL C3D C CR55 0.000 1.363 -2.976 1.393 -BCL C2D C CR5 0.000 1.150 -4.246 1.744 -BCL CMD C CH3 0.000 0.134 -4.788 2.706 -BCL HMD3 H H 0.000 0.485 -5.701 3.111 -BCL HMD2 H H 0.000 -0.020 -4.090 3.486 -BCL HMD1 H H 0.000 -0.779 -4.956 2.196 -BCL C1D C CR5 0.000 1.923 -4.949 0.804 -BCL CHD C C1 0.000 1.876 -6.327 0.631 -BCL HHD H H 0.000 1.185 -6.900 1.226 -BCL C4D C CR55 0.000 2.231 -2.941 0.304 -BCL ND N NR5 -1.000 2.526 -4.143 -0.143 -BCL MG MG MG 2.000 3.502 -4.383 -1.811 -BCL NC N N 0.000 3.369 -6.363 -1.254 -BCL C4C C C 0.000 2.666 -6.978 -0.256 -BCL C3C C CH1 0.000 2.571 -8.500 -0.420 -BCL H3C H H 0.000 1.652 -8.844 -0.916 -BCL CAC C CH2 0.000 2.889 -9.228 0.890 -BCL HAC1 H H 0.000 3.228 -10.230 0.621 -BCL HAC2 H H 0.000 1.954 -9.299 1.449 -BCL CBC C CH3 0.000 3.955 -8.541 1.758 -BCL HBC3 H H 0.000 4.887 -8.547 1.253 -BCL HBC2 H H 0.000 3.669 -7.537 1.950 -BCL HBC1 H H 0.000 4.054 -9.057 2.680 -BCL C2C C CH1 0.000 3.811 -8.709 -1.216 -BCL H2C H H 0.000 4.627 -9.147 -0.625 -BCL CMC C CH3 0.000 3.352 -9.610 -2.340 -BCL HMC3 H H 0.000 3.928 -10.498 -2.334 -BCL HMC2 H H 0.000 2.331 -9.849 -2.203 -BCL HMC1 H H 0.000 3.479 -9.110 -3.264 -BCL C1C C C 0.000 4.155 -7.345 -1.768 -BCL CHC C C1 0.000 5.138 -7.222 -2.761 -BCL HHC H H 0.000 5.586 -8.122 -3.147 -BCL NB N NR5 -1.000 5.018 -4.799 -2.990 -BCL C4B C CR5 0.000 5.556 -6.031 -3.263 -BCL C3B C CR5 0.000 6.617 -5.814 -4.176 -BCL CAB C C 0.000 7.629 -6.847 -4.666 -BCL CBB C CH3 0.000 8.572 -6.578 -5.807 -BCL HBB3 H H 0.000 9.510 -6.269 -5.426 -BCL HBB2 H H 0.000 8.697 -7.461 -6.379 -BCL HBB1 H H 0.000 8.173 -5.814 -6.423 -BCL OBB O O 0.000 7.581 -7.972 -4.333 -BCL C2B C CR5 0.000 6.752 -4.491 -4.349 -BCL CMB C CH3 0.000 7.638 -3.760 -5.317 -BCL HMB3 H H 0.000 7.841 -4.383 -6.148 -BCL HMB2 H H 0.000 7.150 -2.880 -5.646 -BCL HMB1 H H 0.000 8.546 -3.502 -4.838 -BCL C1B C CR5 0.000 5.772 -3.850 -3.623 -BCL CHB C C1 0.000 5.637 -2.451 -3.569 -BCL HHB H H 0.000 6.241 -1.875 -4.250 -BCL CHA C CR5 0.000 2.706 -1.648 -0.002 -BCL C1A C C 0.000 3.482 -1.338 -1.064 -BCL NA N N 0.000 3.964 -2.349 -1.882 -BCL C4A C C 0.000 4.806 -1.752 -2.727 -BCL C3A C CH1 0.000 4.797 -0.238 -2.745 -BCL H3A H H 0.000 5.785 0.219 -2.896 -BCL CMA C CH3 0.000 3.757 0.140 -3.805 -BCL HMA3 H H 0.000 3.607 -0.677 -4.463 -BCL HMA2 H H 0.000 2.840 0.384 -3.333 -BCL HMA1 H H 0.000 4.101 0.977 -4.357 -BCL C2A C CH1 0.000 4.181 0.004 -1.312 -BCL H2A H H 0.000 3.430 0.805 -1.365 -BCL CAA C CH2 0.000 5.169 0.308 -0.205 -BCL HAA1 H H 0.000 4.613 0.271 0.734 -BCL HAA2 H H 0.000 5.529 1.326 -0.374 -BCL CBA C CH2 0.000 6.341 -0.634 -0.133 -BCL HBA1 H H 0.000 6.836 -0.668 -1.106 -BCL HBA2 H H 0.000 5.986 -1.633 0.128 -BCL CGA C C 0.000 7.326 -0.151 0.922 -BCL O1A O O -0.500 7.365 0.986 1.441 -BCL O2A O O2 -0.500 8.238 -0.946 1.240 -BCL C1 C CH2 0.000 9.139 -0.626 2.352 -BCL H11 H H 0.000 8.854 0.350 2.750 -BCL H12 H H 0.000 10.157 -0.575 1.960 -BCL C2 C C1 0.000 9.072 -1.666 3.461 -BCL H2 H H 0.000 8.291 -1.574 4.197 -BCL C3 C C 0.000 9.915 -2.675 3.573 -BCL C4 C CH3 0.000 10.992 -2.918 2.560 -BCL H43 H H 0.000 11.914 -2.553 2.931 -BCL H42 H H 0.000 11.072 -3.957 2.373 -BCL H41 H H 0.000 10.749 -2.415 1.660 -BCL C5 C CH2 0.000 9.837 -3.726 4.705 -BCL H51 H H 0.000 10.252 -3.301 5.622 -BCL H52 H H 0.000 10.416 -4.607 4.420 -BCL C6 C CH2 0.000 8.363 -4.131 4.943 -BCL H61 H H 0.000 8.021 -4.848 4.194 -BCL H62 H H 0.000 7.705 -3.259 4.936 -BCL C7 C CH2 0.000 8.335 -4.783 6.328 -BCL H71 H H 0.000 8.243 -3.980 7.063 -BCL H72 H H 0.000 9.291 -5.293 6.466 -BCL C8 C CH1 0.000 7.210 -5.764 6.512 -BCL H8 H H 0.000 7.578 -6.666 7.022 -BCL C9 C CH3 0.000 6.519 -6.150 5.205 -BCL H93 H H 0.000 6.793 -7.138 4.938 -BCL H92 H H 0.000 5.469 -6.097 5.331 -BCL H91 H H 0.000 6.816 -5.483 4.438 -BCL C10 C CH2 0.000 6.237 -5.042 7.390 -BCL H101 H H 0.000 5.213 -5.181 7.038 -BCL H102 H H 0.000 6.464 -3.975 7.432 -BCL C11 C CH2 0.000 6.380 -5.632 8.741 -BCL H111 H H 0.000 7.424 -5.714 9.051 -BCL H112 H H 0.000 5.900 -6.610 8.821 -BCL C12 C CH2 0.000 5.663 -4.641 9.636 -BCL H121 H H 0.000 4.581 -4.768 9.557 -BCL H122 H H 0.000 5.928 -3.617 9.362 -BCL C13 C CH1 0.000 6.107 -4.916 11.076 -BCL H13 H H 0.000 7.205 -4.938 11.123 -BCL C14 C CH3 0.000 5.551 -6.288 11.470 -BCL H143 H H 0.000 6.331 -7.005 11.452 -BCL H142 H H 0.000 5.142 -6.238 12.446 -BCL H141 H H 0.000 4.795 -6.574 10.785 -BCL C15 C CH2 0.000 5.583 -3.855 12.017 -BCL H151 H H 0.000 5.857 -4.066 13.052 -BCL H152 H H 0.000 4.498 -3.753 11.942 -BCL C16 C CH2 0.000 6.239 -2.582 11.574 -BCL H161 H H 0.000 5.802 -2.235 10.635 -BCL H162 H H 0.000 7.312 -2.733 11.441 -BCL C17 C CH2 0.000 6.003 -1.549 12.652 -BCL H171 H H 0.000 6.007 -2.064 13.615 -BCL H172 H H 0.000 5.020 -1.105 12.482 -BCL C18 C CH1 0.000 7.066 -0.453 12.655 -BCL H18 H H 0.000 8.050 -0.850 12.370 -BCL C20 C CH3 0.000 6.654 0.723 11.745 -BCL H203 H H 0.000 7.517 1.154 11.306 -BCL H202 H H 0.000 6.009 0.372 10.980 -BCL H201 H H 0.000 6.148 1.458 12.319 -BCL C19 C CH3 0.000 7.080 0.084 14.062 -BCL H193 H H 0.000 7.431 1.082 14.052 -BCL H192 H H 0.000 6.099 0.054 14.457 -BCL H191 H H 0.000 7.721 -0.512 14.656 +BCL MG MG MG MG 2.00 41.371 48.187 23.689 +BCL CHA CHA C CR5 0 38.409 49.534 24.801 +BCL CHB CHB C C1 0 41.563 50.702 21.378 +BCL CHC CHC C C1 0 44.330 46.839 22.643 +BCL CHD CHD C C1 0 41.348 45.820 26.363 +BCL NA NA N NRD5 0 40.084 49.777 23.093 +BCL C1A C1A C CR5 0 38.918 50.211 23.698 +BCL C2A C2A C CH1 0 38.324 51.437 23.014 +BCL C3A C3A C CH1 0 39.123 51.439 21.669 +BCL C4A C4A C CR5 0 40.336 50.605 22.056 +BCL CMA CMA C CH3 0 38.345 50.856 20.484 +BCL CAA CAA C CH2 0 38.354 52.763 23.811 +BCL CBA CBA C CH2 0 39.660 53.130 24.523 +BCL CGA CGA C C 0 39.543 54.423 25.276 +BCL O1A O1A O O 0 39.560 55.523 24.772 +BCL O2A O2A O O 0 39.391 54.219 26.603 +BCL NB NB N NRD5 -1 42.720 48.692 22.184 +BCL C1B C1B C CR5 0 42.710 49.823 21.429 +BCL C2B C2B C CR5 0 43.930 49.949 20.772 +BCL C3B C3B C CR5 0 44.720 48.855 21.125 +BCL C4B C4B C CR5 0 43.952 48.075 21.998 +BCL CMB CMB C CH3 0 44.336 51.059 19.844 +BCL CAB CAB C C 0 46.086 48.534 20.696 +BCL OBB OBB O O 0 47.052 48.914 21.350 +BCL CBB CBB C CH3 0 46.309 47.737 19.449 +BCL NC NC N NRD5 0 42.525 46.532 24.305 +BCL C1C C1C C CR5 0 43.629 46.115 23.618 +BCL C2C C2C C CH1 0 44.037 44.707 24.040 +BCL C3C C3C C CH1 0 43.465 44.643 25.476 +BCL C4C C4C C CR5 0 42.379 45.720 25.411 +BCL CMC CMC C CH3 0 43.551 43.631 23.066 +BCL CAC CAC C CH2 0 44.503 44.784 26.652 +BCL CBC CBC C CH3 0 45.074 46.178 26.916 +BCL ND ND N NRD5 -1 40.178 47.674 25.294 +BCL C1D C1D C CR5 0 40.254 46.751 26.322 +BCL C2D C2D C CR5 0 39.148 46.928 27.178 +BCL C3D C3D C CR55 0 38.392 48.003 26.635 +BCL C4D C4D C CR55 0 39.050 48.433 25.490 +BCL CMD CMD C CH3 0 38.813 46.158 28.413 +BCL CAD CAD C CR5 0 37.195 48.831 26.812 +BCL OBD OBD O O 0 36.384 48.871 27.727 +BCL CBD CBD C CH1 0 37.092 49.753 25.533 +BCL CGD CGD C C 0 35.882 49.314 24.722 +BCL O1D O1D O O 0 35.861 48.337 24.022 +BCL O2D O2D O O 0 34.825 50.118 24.911 +BCL CED CED C CH3 0 34.392 50.934 23.790 +BCL C1 C1 C CH2 0 40.371 54.722 27.549 +BCL C2 C2 C C1 0 41.034 53.588 28.269 +BCL C3 C3 C C 0 42.192 53.583 28.944 +BCL C4 C4 C CH3 0 43.385 54.482 28.697 +BCL C5 C5 C CH2 0 42.319 52.678 30.157 +BCL C6 C6 C CH2 0 42.980 51.321 29.912 +BCL C7 C7 C CH2 0 42.850 50.291 31.078 +BCL C8 C8 C CH1 0 41.975 49.019 30.831 +BCL C9 C9 C CH3 0 42.676 48.004 29.888 +BCL C10 C10 C CH2 0 40.474 49.239 30.435 +BCL C11 C11 C CH2 0 39.480 49.509 31.590 +BCL C12 C12 C CH2 0 38.229 48.601 31.633 +BCL C13 C13 C CH1 0 36.966 49.193 32.347 +BCL C14 C14 C CH3 0 36.667 48.468 33.678 +BCL C15 C15 C CH2 0 35.691 49.292 31.447 +BCL C16 C16 C CH2 0 35.496 50.642 30.734 +BCL C17 C17 C CH2 0 34.204 50.768 29.908 +BCL C18 C18 C CH1 0 33.899 52.166 29.316 +BCL C19 C19 C CH3 0 32.442 52.612 29.561 +BCL C20 C20 C CH3 0 34.269 52.282 27.824 +BCL HHB HHB H H 0 41.641 51.421 20.771 +BCL HHC HHC H H 0 45.150 46.468 22.354 +BCL HHD HHD H H 0 41.373 45.213 27.086 +BCL H2A H2A H H 0 37.365 51.248 22.836 +BCL H3A H3A H H 0 39.405 52.352 21.393 +BCL HMA1 HMA1 H H 0 38.897 50.887 19.681 +BCL HMA2 HMA2 H H 0 37.533 51.375 20.332 +BCL HMA3 HMA3 H H 0 38.104 49.929 20.669 +BCL HAA1 HAA1 H H 0 37.640 52.723 24.488 +BCL HAA2 HAA2 H H 0 38.124 53.498 23.195 +BCL HBA1 HBA1 H H 0 40.380 53.209 23.862 +BCL HBA2 HBA2 H H 0 39.905 52.414 25.148 +BCL HMB1 HMB1 H H 0 45.303 51.151 19.845 +BCL HMB2 HMB2 H H 0 43.938 51.895 20.138 +BCL HMB3 HMB3 H H 0 44.034 50.858 18.944 +BCL HBB1 HBB1 H H 0 45.458 47.509 19.050 +BCL HBB2 HBB2 H H 0 46.789 46.926 19.666 +BCL HBB3 HBB3 H H 0 46.828 48.258 18.821 +BCL H2C H2C H H 0 45.028 44.630 24.047 +BCL H3C H3C H H 0 43.010 43.771 25.612 +BCL HMC1 HMC1 H H 0 43.813 42.749 23.390 +BCL HMC2 HMC2 H H 0 43.946 43.778 22.187 +BCL HMC3 HMC3 H H 0 42.579 43.668 22.989 +BCL HAC1 HAC1 H H 0 45.248 44.177 26.474 +BCL HAC2 HAC2 H H 0 44.069 44.474 27.471 +BCL HBC1 HBC1 H H 0 45.748 46.121 27.619 +BCL HBC2 HBC2 H H 0 44.364 46.781 27.206 +BCL HBC3 HBC3 H H 0 45.486 46.532 26.105 +BCL HMD1 HMD1 H H 0 38.274 46.711 29.004 +BCL HMD2 HMD2 H H 0 39.632 45.902 28.869 +BCL HMD3 HMD3 H H 0 38.313 45.360 28.173 +BCL HBD HBD H H 0 36.999 50.715 25.770 +BCL HED1 HED1 H H 0 35.106 51.541 23.537 +BCL HED2 HED2 H H 0 33.608 51.447 24.048 +BCL HED3 HED3 H H 0 34.169 50.360 23.039 +BCL H11 H11 H H 0 39.920 55.302 28.200 +BCL H12 H12 H H 0 41.042 55.258 27.071 +BCL H2 H2 H H 0 40.494 52.817 28.347 +BCL H41 H41 H H 0 43.299 54.923 27.839 +BCL H42 H42 H H 0 44.200 53.955 28.698 +BCL H43 H43 H H 0 43.437 55.151 29.396 +BCL H51 H51 H H 0 41.426 52.519 30.523 +BCL H52 H52 H H 0 42.831 53.142 30.848 +BCL H61 H61 H H 0 43.935 51.479 29.744 +BCL H62 H62 H H 0 42.600 50.941 29.090 +BCL H71 H71 H H 0 42.486 50.756 31.863 +BCL H72 H72 H H 0 43.757 49.999 31.320 +BCL H8 H8 H H 0 41.950 48.589 31.727 +BCL H91 H91 H H 0 42.157 47.182 29.843 +BCL H92 H92 H H 0 43.565 47.800 30.225 +BCL H93 H93 H H 0 42.750 48.383 28.996 +BCL H101 H101 H H 0 40.165 48.448 29.942 +BCL H102 H102 H H 0 40.419 49.996 29.812 +BCL H111 H111 H H 0 39.189 50.445 31.519 +BCL H112 H112 H H 0 39.948 49.423 32.449 +BCL H121 H121 H H 0 38.483 47.762 32.078 +BCL H122 H122 H H 0 37.987 48.369 30.710 +BCL H13 H13 H H 0 37.190 50.131 32.587 +BCL H141 H141 H H 0 35.916 48.894 34.126 +BCL H142 H142 H H 0 37.447 48.509 34.258 +BCL H143 H143 H H 0 36.448 47.537 33.502 +BCL H151 H151 H H 0 34.895 49.126 31.999 +BCL H152 H152 H H 0 35.721 48.586 30.766 +BCL H161 H161 H H 0 36.262 50.795 30.138 +BCL H162 H162 H H 0 35.504 51.356 31.410 +BCL H171 H171 H H 0 33.453 50.498 30.482 +BCL H172 H172 H H 0 34.249 50.115 29.174 +BCL H18 H18 H H 0 34.470 52.822 29.796 +BCL H191 H191 H H 0 32.308 53.509 29.209 +BCL H192 H192 H H 0 32.259 52.614 30.516 +BCL H193 H193 H H 0 31.832 51.997 29.118 +BCL H201 H201 H H 0 33.735 51.657 27.304 +BCL H202 H202 H H 0 35.212 52.074 27.706 +BCL H203 H203 H H 0 34.101 53.188 27.511 loop_ _chem_comp_tree.comp_id @@ -166,313 +168,458 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BCL O1D n/a CGD START -BCL CGD O1D CBD . -BCL O2D CGD CED . -BCL CED O2D HED1 . -BCL HED3 CED . . -BCL HED2 CED . . -BCL HED1 CED . . -BCL CBD CGD CHA . -BCL HBD CBD . . -BCL CAD CBD C3D . -BCL OBD CAD . . -BCL C3D CAD C4D . -BCL C2D C3D C1D . -BCL CMD C2D HMD1 . -BCL HMD3 CMD . . -BCL HMD2 CMD . . -BCL HMD1 CMD . . -BCL C1D C2D CHD . -BCL CHD C1D HHD . -BCL HHD CHD . . -BCL C4D C3D ND . -BCL ND C4D MG . -BCL MG ND NB . -BCL NC MG C4C . -BCL C4C NC C3C . -BCL C3C C4C C2C . -BCL H3C C3C . . -BCL CAC C3C CBC . -BCL HAC1 CAC . . -BCL HAC2 CAC . . -BCL CBC CAC HBC1 . -BCL HBC3 CBC . . -BCL HBC2 CBC . . -BCL HBC1 CBC . . -BCL C2C C3C C1C . -BCL H2C C2C . . -BCL CMC C2C HMC1 . -BCL HMC3 CMC . . -BCL HMC2 CMC . . -BCL HMC1 CMC . . -BCL C1C C2C CHC . -BCL CHC C1C HHC . -BCL HHC CHC . . -BCL NB MG C4B . -BCL C4B NB C3B . -BCL C3B C4B C2B . -BCL CAB C3B OBB . -BCL CBB CAB HBB1 . -BCL HBB3 CBB . . -BCL HBB2 CBB . . -BCL HBB1 CBB . . -BCL OBB CAB . . -BCL C2B C3B C1B . -BCL CMB C2B HMB1 . -BCL HMB3 CMB . . -BCL HMB2 CMB . . -BCL HMB1 CMB . . -BCL C1B C2B CHB . -BCL CHB C1B HHB . -BCL HHB CHB . . -BCL CHA CBD C1A . -BCL C1A CHA NA . -BCL NA C1A C4A . -BCL C4A NA C3A . -BCL C3A C4A C2A . -BCL H3A C3A . . -BCL CMA C3A HMA1 . -BCL HMA3 CMA . . -BCL HMA2 CMA . . -BCL HMA1 CMA . . -BCL C2A C3A CAA . -BCL H2A C2A . . -BCL CAA C2A CBA . -BCL HAA1 CAA . . -BCL HAA2 CAA . . -BCL CBA CAA CGA . -BCL HBA1 CBA . . -BCL HBA2 CBA . . -BCL CGA CBA O2A . -BCL O1A CGA . . -BCL O2A CGA C1 . -BCL C1 O2A C2 . -BCL H11 C1 . . -BCL H12 C1 . . -BCL C2 C1 C3 . -BCL H2 C2 . . -BCL C3 C2 C5 . -BCL C4 C3 H41 . -BCL H43 C4 . . -BCL H42 C4 . . -BCL H41 C4 . . -BCL C5 C3 C6 . -BCL H51 C5 . . -BCL H52 C5 . . -BCL C6 C5 C7 . -BCL H61 C6 . . -BCL H62 C6 . . -BCL C7 C6 C8 . -BCL H71 C7 . . -BCL H72 C7 . . -BCL C8 C7 C10 . -BCL H8 C8 . . -BCL C9 C8 H91 . -BCL H93 C9 . . -BCL H92 C9 . . -BCL H91 C9 . . -BCL C10 C8 C11 . -BCL H101 C10 . . -BCL H102 C10 . . -BCL C11 C10 C12 . -BCL H111 C11 . . -BCL H112 C11 . . -BCL C12 C11 C13 . -BCL H121 C12 . . -BCL H122 C12 . . -BCL C13 C12 C15 . -BCL H13 C13 . . -BCL C14 C13 H141 . -BCL H143 C14 . . -BCL H142 C14 . . -BCL H141 C14 . . -BCL C15 C13 C16 . -BCL H151 C15 . . -BCL H152 C15 . . -BCL C16 C15 C17 . -BCL H161 C16 . . -BCL H162 C16 . . -BCL C17 C16 C18 . -BCL H171 C17 . . -BCL H172 C17 . . -BCL C18 C17 C19 . -BCL H18 C18 . . -BCL C20 C18 H201 . -BCL H203 C20 . . -BCL H202 C20 . . -BCL H201 C20 . . -BCL C19 C18 H191 . -BCL H193 C19 . . -BCL H192 C19 . . -BCL H191 C19 . END -BCL MG NA . ADD -BCL CHA C4D . ADD -BCL CHB C4A . ADD -BCL CHC C4B . ADD -BCL CHD C4C . ADD -BCL C1A C2A . ADD -BCL NB C1B . ADD -BCL NC C1C . ADD -BCL ND C1D . ADD +BCL O1D n/a CGD START +BCL CGD O1D CBD . +BCL O2D CGD CED . +BCL CED O2D HED1 . +BCL HED3 CED . . +BCL HED2 CED . . +BCL HED1 CED . . +BCL CBD CGD CHA . +BCL HBD CBD . . +BCL CAD CBD C3D . +BCL OBD CAD . . +BCL C3D CAD C4D . +BCL C2D C3D C1D . +BCL CMD C2D HMD1 . +BCL HMD3 CMD . . +BCL HMD2 CMD . . +BCL HMD1 CMD . . +BCL C1D C2D CHD . +BCL CHD C1D HHD . +BCL HHD CHD . . +BCL C4D C3D ND . +BCL ND C4D MG . +BCL MG ND NB . +BCL NC MG C4C . +BCL C4C NC C3C . +BCL C3C C4C C2C . +BCL H3C C3C . . +BCL CAC C3C CBC . +BCL HAC1 CAC . . +BCL HAC2 CAC . . +BCL CBC CAC HBC1 . +BCL HBC3 CBC . . +BCL HBC2 CBC . . +BCL HBC1 CBC . . +BCL C2C C3C C1C . +BCL H2C C2C . . +BCL CMC C2C HMC1 . +BCL HMC3 CMC . . +BCL HMC2 CMC . . +BCL HMC1 CMC . . +BCL C1C C2C CHC . +BCL CHC C1C HHC . +BCL HHC CHC . . +BCL NB MG C4B . +BCL C4B NB C3B . +BCL C3B C4B C2B . +BCL CAB C3B OBB . +BCL CBB CAB HBB1 . +BCL HBB3 CBB . . +BCL HBB2 CBB . . +BCL HBB1 CBB . . +BCL OBB CAB . . +BCL C2B C3B C1B . +BCL CMB C2B HMB1 . +BCL HMB3 CMB . . +BCL HMB2 CMB . . +BCL HMB1 CMB . . +BCL C1B C2B CHB . +BCL CHB C1B HHB . +BCL HHB CHB . . +BCL CHA CBD C1A . +BCL C1A CHA NA . +BCL NA C1A C4A . +BCL C4A NA C3A . +BCL C3A C4A C2A . +BCL H3A C3A . . +BCL CMA C3A HMA1 . +BCL HMA3 CMA . . +BCL HMA2 CMA . . +BCL HMA1 CMA . . +BCL C2A C3A CAA . +BCL H2A C2A . . +BCL CAA C2A CBA . +BCL HAA1 CAA . . +BCL HAA2 CAA . . +BCL CBA CAA CGA . +BCL HBA1 CBA . . +BCL HBA2 CBA . . +BCL CGA CBA O2A . +BCL O1A CGA . . +BCL O2A CGA C1 . +BCL C1 O2A C2 . +BCL H11 C1 . . +BCL H12 C1 . . +BCL C2 C1 C3 . +BCL H2 C2 . . +BCL C3 C2 C5 . +BCL C4 C3 H41 . +BCL H43 C4 . . +BCL H42 C4 . . +BCL H41 C4 . . +BCL C5 C3 C6 . +BCL H51 C5 . . +BCL H52 C5 . . +BCL C6 C5 C7 . +BCL H61 C6 . . +BCL H62 C6 . . +BCL C7 C6 C8 . +BCL H71 C7 . . +BCL H72 C7 . . +BCL C8 C7 C10 . +BCL H8 C8 . . +BCL C9 C8 H91 . +BCL H93 C9 . . +BCL H92 C9 . . +BCL H91 C9 . . +BCL C10 C8 C11 . +BCL H101 C10 . . +BCL H102 C10 . . +BCL C11 C10 C12 . +BCL H111 C11 . . +BCL H112 C11 . . +BCL C12 C11 C13 . +BCL H121 C12 . . +BCL H122 C12 . . +BCL C13 C12 C15 . +BCL H13 C13 . . +BCL C14 C13 H141 . +BCL H143 C14 . . +BCL H142 C14 . . +BCL H141 C14 . . +BCL C15 C13 C16 . +BCL H151 C15 . . +BCL H152 C15 . . +BCL C16 C15 C17 . +BCL H161 C16 . . +BCL H162 C16 . . +BCL C17 C16 C18 . +BCL H171 C17 . . +BCL H172 C17 . . +BCL C18 C17 C19 . +BCL H18 C18 . . +BCL C20 C18 H201 . +BCL H203 C20 . . +BCL H202 C20 . . +BCL H201 C20 . . +BCL C19 C18 H191 . +BCL H193 C19 . . +BCL H192 C19 . . +BCL H191 C19 . END +BCL MG NA . ADD +BCL CHA C4D . ADD +BCL CHB C4A . ADD +BCL CHC C4B . ADD +BCL CHD C4C . ADD +BCL C1A C2A . ADD +BCL NB C1B . ADD +BCL NC C1C . ADD +BCL ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BCL CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +BCL CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCL CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCL CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +BCL NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +BCL C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +BCL C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +BCL C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +BCL C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCL CMA C(C[5]C[5]2H)(H)3 +BCL CAA C(C[5]C[5]2H)(CCHH)(H)2 +BCL CBA C(CC[5]HH)(COO)(H)2 +BCL CGA C(CCHH)(OC)(O) +BCL O1A O(CCO) +BCL O2A O(CCHH)(CCO) +BCL NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +BCL C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +BCL C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BCL C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +BCL C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +BCL CMB C(C[5a]C[5a]2)(H)3 +BCL CAB C(C[5a]C[5a]2)(CH3)(O) +BCL OBB O(CC[5a]C) +BCL CBB C(CC[5a]O)(H)3 +BCL NC N[5](C[5]C[5]C)2{2|C<4>,2|H<1>} +BCL C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCL C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +BCL C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +BCL C4C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +BCL CMC C(C[5]C[5]2H)(H)3 +BCL CAC C(C[5]C[5]2H)(CH3)(H)2 +BCL CBC C(CC[5]HH)(H)3 +BCL ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +BCL C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +BCL C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +BCL C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +BCL C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +BCL CMD C(C[5a]C[5,5a]C[5a])(H)3 +BCL CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +BCL OBD O(C[5]C[5,5a]C[5]) +BCL CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +BCL CGD C(C[5]C[5]2H)(OC)(O) +BCL O1D O(CC[5]O) +BCL O2D O(CC[5]O)(CH3) +BCL CED C(OC)(H)3 +BCL C1 C(CCH)(OC)(H)2 +BCL C2 C(CHHO)(CCC)(H) +BCL C3 C(CCHH)(CH3)(CCH) +BCL C4 C(CCC)(H)3 +BCL C5 C(CCHH)(CCC)(H)2 +BCL C6 C(CCHH)2(H)2 +BCL C7 C(CCCH)(CCHH)(H)2 +BCL C8 C(CCHH)2(CH3)(H) +BCL C9 C(CCCH)(H)3 +BCL C10 C(CCCH)(CCHH)(H)2 +BCL C11 C(CCHH)2(H)2 +BCL C12 C(CCCH)(CCHH)(H)2 +BCL C13 C(CCHH)2(CH3)(H) +BCL C14 C(CCCH)(H)3 +BCL C15 C(CCCH)(CCHH)(H)2 +BCL C16 C(CCHH)2(H)2 +BCL C17 C(CCCH)(CCHH)(H)2 +BCL C18 C(CCHH)(CH3)2(H) +BCL C19 C(CCCH)(H)3 +BCL C20 C(CCCH)(H)3 +BCL HHB H(CC[5a]C[5]) +BCL HHC H(CC[5a]C[5]) +BCL HHD H(CC[5a]C[5]) +BCL H2A H(C[5]C[5]2C) +BCL H3A H(C[5]C[5]2C) +BCL HMA1 H(CC[5]HH) +BCL HMA2 H(CC[5]HH) +BCL HMA3 H(CC[5]HH) +BCL HAA1 H(CC[5]CH) +BCL HAA2 H(CC[5]CH) +BCL HBA1 H(CCCH) +BCL HBA2 H(CCCH) +BCL HMB1 H(CC[5a]HH) +BCL HMB2 H(CC[5a]HH) +BCL HMB3 H(CC[5a]HH) +BCL HBB1 H(CCHH) +BCL HBB2 H(CCHH) +BCL HBB3 H(CCHH) +BCL H2C H(C[5]C[5]2C) +BCL H3C H(C[5]C[5]2C) +BCL HMC1 H(CC[5]HH) +BCL HMC2 H(CC[5]HH) +BCL HMC3 H(CC[5]HH) +BCL HAC1 H(CC[5]CH) +BCL HAC2 H(CC[5]CH) +BCL HBC1 H(CCHH) +BCL HBC2 H(CCHH) +BCL HBC3 H(CCHH) +BCL HMD1 H(CC[5a]HH) +BCL HMD2 H(CC[5a]HH) +BCL HMD3 H(CC[5a]HH) +BCL HBD H(C[5]C[5]2C) +BCL HED1 H(CHHO) +BCL HED2 H(CHHO) +BCL HED3 H(CHHO) +BCL H11 H(CCHO) +BCL H12 H(CCHO) +BCL H2 H(CCC) +BCL H41 H(CCHH) +BCL H42 H(CCHH) +BCL H43 H(CCHH) +BCL H51 H(CCCH) +BCL H52 H(CCCH) +BCL H61 H(CCCH) +BCL H62 H(CCCH) +BCL H71 H(CCCH) +BCL H72 H(CCCH) +BCL H8 H(CC3) +BCL H91 H(CCHH) +BCL H92 H(CCHH) +BCL H93 H(CCHH) +BCL H101 H(CCCH) +BCL H102 H(CCCH) +BCL H111 H(CCCH) +BCL H112 H(CCCH) +BCL H121 H(CCCH) +BCL H122 H(CCCH) +BCL H13 H(CC3) +BCL H141 H(CCHH) +BCL H142 H(CCHH) +BCL H143 H(CCHH) +BCL H151 H(CCCH) +BCL H152 H(CCCH) +BCL H161 H(CCCH) +BCL H162 H(CCCH) +BCL H171 H(CCCH) +BCL H172 H(CCCH) +BCL H18 H(CC3) +BCL H191 H(CCHH) +BCL H192 H(CCHH) +BCL H193 H(CCHH) +BCL H201 H(CCHH) +BCL H202 H(CCHH) +BCL H203 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BCL MG NA single 1.955 0.020 1.955 0.020 -BCL NB MG single 2.035 0.020 2.035 0.020 -BCL NC MG single 1.955 0.020 1.955 0.020 -BCL MG ND single 2.035 0.020 2.035 0.020 -BCL C1A CHA single 1.490 0.020 1.490 0.020 -BCL CHA C4D double 1.490 0.020 1.490 0.020 -BCL CHA CBD single 1.480 0.020 1.480 0.020 -BCL CHB C4A double 1.340 0.020 1.340 0.020 -BCL CHB C1B single 1.483 0.020 1.483 0.020 -BCL HHB CHB single 1.082 0.013 0.975 0.010 -BCL CHC C4B single 1.483 0.020 1.483 0.020 -BCL CHC C1C double 1.340 0.020 1.340 0.020 -BCL HHC CHC single 1.082 0.013 0.975 0.010 -BCL CHD C4C single 1.475 0.020 1.475 0.020 -BCL CHD C1D double 1.483 0.020 1.483 0.020 -BCL HHD CHD single 1.082 0.013 0.975 0.010 -BCL NA C1A double 1.260 0.020 1.260 0.020 -BCL C4A NA single 1.330 0.020 1.330 0.020 -BCL C1A C2A single 1.500 0.020 1.500 0.020 -BCL C2A C3A single 1.524 0.020 1.524 0.020 -BCL CAA C2A single 1.524 0.020 1.524 0.020 -BCL H2A C2A single 1.089 0.010 0.989 0.005 -BCL C3A C4A single 1.500 0.020 1.500 0.020 -BCL CMA C3A single 1.524 0.020 1.524 0.020 -BCL H3A C3A single 1.089 0.010 0.989 0.005 -BCL HMA1 CMA single 1.089 0.010 0.989 0.005 -BCL HMA2 CMA single 1.089 0.010 0.989 0.005 -BCL HMA3 CMA single 1.089 0.010 0.989 0.005 -BCL CBA CAA single 1.524 0.020 1.524 0.020 -BCL HAA1 CAA single 1.089 0.010 0.989 0.005 -BCL HAA2 CAA single 1.089 0.010 0.989 0.005 -BCL CGA CBA single 1.510 0.020 1.510 0.020 -BCL HBA1 CBA single 1.089 0.010 0.989 0.005 -BCL HBA2 CBA single 1.089 0.010 0.989 0.005 -BCL O1A CGA double 1.220 0.020 1.220 0.020 -BCL O2A CGA single 1.454 0.020 1.454 0.020 -BCL C1 O2A single 1.426 0.020 1.426 0.020 -BCL NB C1B single 1.337 0.020 1.337 0.020 -BCL C4B NB single 1.337 0.020 1.337 0.020 -BCL C1B C2B double 1.490 0.020 1.490 0.020 -BCL C2B C3B single 1.490 0.020 1.490 0.020 -BCL CMB C2B single 1.506 0.020 1.506 0.020 -BCL C3B C4B double 1.490 0.020 1.490 0.020 -BCL CAB C3B single 1.490 0.020 1.490 0.020 -BCL HMB1 CMB single 1.089 0.010 0.989 0.005 -BCL HMB2 CMB single 1.089 0.010 0.989 0.005 -BCL HMB3 CMB single 1.089 0.010 0.989 0.005 -BCL OBB CAB double 1.220 0.020 1.220 0.020 -BCL CBB CAB single 1.500 0.020 1.500 0.020 -BCL HBB1 CBB single 1.089 0.010 0.989 0.005 -BCL HBB2 CBB single 1.089 0.010 0.989 0.005 -BCL HBB3 CBB single 1.089 0.010 0.989 0.005 -BCL NC C1C single 1.330 0.020 1.330 0.020 -BCL C4C NC double 1.260 0.020 1.260 0.020 -BCL C1C C2C single 1.500 0.020 1.500 0.020 -BCL C2C C3C single 1.524 0.020 1.524 0.020 -BCL CMC C2C single 1.524 0.020 1.524 0.020 -BCL H2C C2C single 1.089 0.010 0.989 0.005 -BCL C3C C4C single 1.500 0.020 1.500 0.020 -BCL CAC C3C single 1.524 0.020 1.524 0.020 -BCL H3C C3C single 1.089 0.010 0.989 0.005 -BCL HMC1 CMC single 1.089 0.010 0.989 0.005 -BCL HMC2 CMC single 1.089 0.010 0.989 0.005 -BCL HMC3 CMC single 1.089 0.010 0.989 0.005 -BCL CBC CAC single 1.513 0.020 1.513 0.020 -BCL HAC1 CAC single 1.089 0.010 0.989 0.005 -BCL HAC2 CAC single 1.089 0.010 0.989 0.005 -BCL HBC1 CBC single 1.089 0.010 0.989 0.005 -BCL HBC2 CBC single 1.089 0.010 0.989 0.005 -BCL HBC3 CBC single 1.089 0.010 0.989 0.005 -BCL ND C1D single 1.337 0.020 1.337 0.020 -BCL ND C4D single 1.395 0.020 1.395 0.020 -BCL C1D C2D single 1.490 0.020 1.490 0.020 -BCL C2D C3D double 1.490 0.020 1.490 0.020 -BCL CMD C2D single 1.506 0.020 1.506 0.020 -BCL C4D C3D single 1.390 0.020 1.390 0.020 -BCL C3D CAD single 1.490 0.020 1.490 0.020 -BCL HMD1 CMD single 1.089 0.010 0.989 0.005 -BCL HMD2 CMD single 1.089 0.010 0.989 0.005 -BCL HMD3 CMD single 1.089 0.010 0.989 0.005 -BCL OBD CAD double 1.285 0.020 1.285 0.020 -BCL CAD CBD single 1.480 0.020 1.480 0.020 -BCL CBD CGD single 1.500 0.020 1.500 0.020 -BCL HBD CBD single 1.089 0.010 0.989 0.005 -BCL CGD O1D double 1.220 0.020 1.220 0.020 -BCL O2D CGD single 1.454 0.020 1.454 0.020 -BCL CED O2D single 1.426 0.020 1.426 0.020 -BCL HED1 CED single 1.089 0.010 0.989 0.005 -BCL HED2 CED single 1.089 0.010 0.989 0.005 -BCL HED3 CED single 1.089 0.010 0.989 0.005 -BCL C2 C1 single 1.510 0.020 1.510 0.020 -BCL H11 C1 single 1.089 0.010 0.989 0.005 -BCL H12 C1 single 1.089 0.010 0.989 0.005 -BCL C3 C2 double 1.340 0.020 1.340 0.020 -BCL H2 C2 single 1.082 0.013 0.975 0.010 -BCL C4 C3 single 1.500 0.020 1.500 0.020 -BCL C5 C3 single 1.510 0.020 1.510 0.020 -BCL H41 C4 single 1.089 0.010 0.989 0.005 -BCL H42 C4 single 1.089 0.010 0.989 0.005 -BCL H43 C4 single 1.089 0.010 0.989 0.005 -BCL C6 C5 single 1.524 0.020 1.524 0.020 -BCL H51 C5 single 1.089 0.010 0.989 0.005 -BCL H52 C5 single 1.089 0.010 0.989 0.005 -BCL C7 C6 single 1.524 0.020 1.524 0.020 -BCL H61 C6 single 1.089 0.010 0.989 0.005 -BCL H62 C6 single 1.089 0.010 0.989 0.005 -BCL C8 C7 single 1.524 0.020 1.524 0.020 -BCL H71 C7 single 1.089 0.010 0.989 0.005 -BCL H72 C7 single 1.089 0.010 0.989 0.005 -BCL C9 C8 single 1.524 0.020 1.524 0.020 -BCL C10 C8 single 1.524 0.020 1.524 0.020 -BCL H8 C8 single 1.089 0.010 0.989 0.005 -BCL H91 C9 single 1.089 0.010 0.989 0.005 -BCL H92 C9 single 1.089 0.010 0.989 0.005 -BCL H93 C9 single 1.089 0.010 0.989 0.005 -BCL C11 C10 single 1.524 0.020 1.524 0.020 -BCL H101 C10 single 1.089 0.010 0.989 0.005 -BCL H102 C10 single 1.089 0.010 0.989 0.005 -BCL C12 C11 single 1.524 0.020 1.524 0.020 -BCL H111 C11 single 1.089 0.010 0.989 0.005 -BCL H112 C11 single 1.089 0.010 0.989 0.005 -BCL C13 C12 single 1.524 0.020 1.524 0.020 -BCL H121 C12 single 1.089 0.010 0.989 0.005 -BCL H122 C12 single 1.089 0.010 0.989 0.005 -BCL C14 C13 single 1.524 0.020 1.524 0.020 -BCL C15 C13 single 1.524 0.020 1.524 0.020 -BCL H13 C13 single 1.089 0.010 0.989 0.005 -BCL H141 C14 single 1.089 0.010 0.989 0.005 -BCL H142 C14 single 1.089 0.010 0.989 0.005 -BCL H143 C14 single 1.089 0.010 0.989 0.005 -BCL C16 C15 single 1.524 0.020 1.524 0.020 -BCL H151 C15 single 1.089 0.010 0.989 0.005 -BCL H152 C15 single 1.089 0.010 0.989 0.005 -BCL C17 C16 single 1.524 0.020 1.524 0.020 -BCL H161 C16 single 1.089 0.010 0.989 0.005 -BCL H162 C16 single 1.089 0.010 0.989 0.005 -BCL C18 C17 single 1.524 0.020 1.524 0.020 -BCL H171 C17 single 1.089 0.010 0.989 0.005 -BCL H172 C17 single 1.089 0.010 0.989 0.005 -BCL C19 C18 single 1.524 0.020 1.524 0.020 -BCL C20 C18 single 1.524 0.020 1.524 0.020 -BCL H18 C18 single 1.089 0.010 0.989 0.005 -BCL H191 C19 single 1.089 0.010 0.989 0.005 -BCL H192 C19 single 1.089 0.010 0.989 0.005 -BCL H193 C19 single 1.089 0.010 0.989 0.005 -BCL H201 C20 single 1.089 0.010 0.989 0.005 -BCL H202 C20 single 1.089 0.010 0.989 0.005 -BCL H203 C20 single 1.089 0.010 0.989 0.005 +BCL MG NA SING n 2.08 0.04 2.08 0.04 +BCL MG NB SING n 2.08 0.04 2.08 0.04 +BCL MG NC SING n 2.08 0.04 2.08 0.04 +BCL MG ND SING n 2.08 0.04 2.08 0.04 +BCL CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +BCL CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +BCL CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +BCL CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +BCL CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +BCL CHC C4B SINGLE n 1.440 0.0200 1.440 0.0200 +BCL CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +BCL CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +BCL CHD C1D DOUBLE n 1.435 0.0190 1.435 0.0190 +BCL NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +BCL NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +BCL C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +BCL C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +BCL C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +BCL C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +BCL C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +BCL CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +BCL CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +BCL CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +BCL CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +BCL O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +BCL NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +BCL NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +BCL C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +BCL C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +BCL C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +BCL C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +BCL C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +BCL CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +BCL CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +BCL NC C1C SINGLE n 1.365 0.0200 1.365 0.0200 +BCL NC C4C DOUBLE n 1.365 0.0200 1.365 0.0200 +BCL C1C C2C SINGLE n 1.522 0.0143 1.522 0.0143 +BCL C2C C3C SINGLE n 1.540 0.0103 1.540 0.0103 +BCL C2C CMC SINGLE n 1.522 0.0172 1.522 0.0172 +BCL C3C C4C SINGLE n 1.521 0.0135 1.521 0.0135 +BCL C3C CAC SINGLE n 1.537 0.0200 1.537 0.0200 +BCL CAC CBC SINGLE n 1.514 0.0200 1.514 0.0200 +BCL ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +BCL ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +BCL C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +BCL C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +BCL C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +BCL C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +BCL C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +BCL CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +BCL CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +BCL CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +BCL CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +BCL CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +BCL O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +BCL C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +BCL C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +BCL C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +BCL C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +BCL C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +BCL C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +BCL C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +BCL C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +BCL C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +BCL C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +BCL C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +BCL C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +BCL C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +BCL C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +BCL C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +BCL C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +BCL C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +BCL C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +BCL C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +BCL CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +BCL CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +BCL CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +BCL C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +BCL C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +BCL CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +BCL CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +BCL CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +BCL CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +BCL CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +BCL CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +BCL CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +BCL CBB HBB1 SINGLE n 1.092 0.0100 0.967 0.0175 +BCL CBB HBB2 SINGLE n 1.092 0.0100 0.967 0.0175 +BCL CBB HBB3 SINGLE n 1.092 0.0100 0.967 0.0175 +BCL C2C H2C SINGLE n 1.092 0.0100 0.994 0.0103 +BCL C3C H3C SINGLE n 1.092 0.0100 0.993 0.0101 +BCL CMC HMC1 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CMC HMC2 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CMC HMC3 SINGLE n 1.092 0.0100 0.975 0.0200 +BCL CAC HAC1 SINGLE n 1.092 0.0100 0.977 0.0163 +BCL CAC HAC2 SINGLE n 1.092 0.0100 0.977 0.0163 +BCL CBC HBC1 SINGLE n 1.092 0.0100 0.976 0.0140 +BCL CBC HBC2 SINGLE n 1.092 0.0100 0.976 0.0140 +BCL CBC HBC3 SINGLE n 1.092 0.0100 0.976 0.0140 +BCL CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +BCL CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +BCL CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +BCL CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +BCL CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +BCL CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +BCL CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +BCL C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +BCL C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +BCL C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +BCL C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +BCL C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +BCL C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +BCL C5 H51 SINGLE n 1.092 0.0100 0.977 0.0121 +BCL C5 H52 SINGLE n 1.092 0.0100 0.977 0.0121 +BCL C6 H61 SINGLE n 1.092 0.0100 0.982 0.0161 +BCL C6 H62 SINGLE n 1.092 0.0100 0.982 0.0161 +BCL C7 H71 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C7 H72 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C8 H8 SINGLE n 1.092 0.0100 0.994 0.0103 +BCL C9 H91 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C9 H92 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C9 H93 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C11 H111 SINGLE n 1.092 0.0100 0.982 0.0163 +BCL C11 H112 SINGLE n 1.092 0.0100 0.982 0.0163 +BCL C12 H121 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C12 H122 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C13 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +BCL C14 H141 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C14 H142 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C14 H143 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C15 H151 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C15 H152 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +BCL C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +BCL C17 H171 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C17 H172 SINGLE n 1.092 0.0100 0.982 0.0111 +BCL C18 H18 SINGLE n 1.092 0.0100 0.992 0.0164 +BCL C19 H191 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C19 H192 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C19 H193 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C20 H201 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C20 H202 SINGLE n 1.092 0.0100 0.972 0.0156 +BCL C20 H203 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -481,290 +628,282 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BCL O1D CGD O2D 119.000 3.000 -BCL O1D CGD CBD 120.500 3.000 -BCL O2D CGD CBD 120.000 3.000 -BCL CGD O2D CED 120.000 3.000 -BCL O2D CED HED3 109.470 3.000 -BCL O2D CED HED2 109.470 3.000 -BCL O2D CED HED1 109.470 3.000 -BCL HED3 CED HED2 109.470 3.000 -BCL HED3 CED HED1 109.470 3.000 -BCL HED2 CED HED1 109.470 3.000 -BCL CGD CBD HBD 108.810 3.000 -BCL CGD CBD CAD 109.500 3.000 -BCL CGD CBD CHA 109.500 3.000 -BCL HBD CBD CAD 109.470 3.000 -BCL HBD CBD CHA 109.470 3.000 -BCL CAD CBD CHA 109.500 3.000 -BCL CBD CAD OBD 108.000 3.000 -BCL CBD CAD C3D 108.000 3.000 -BCL OBD CAD C3D 108.000 3.000 -BCL CAD C3D C2D 108.000 3.000 -BCL CAD C3D C4D 108.000 3.000 -BCL C2D C3D C4D 108.000 3.000 -BCL C3D C2D CMD 108.000 3.000 -BCL C3D C2D C1D 108.000 3.000 -BCL CMD C2D C1D 126.000 3.000 -BCL C2D CMD HMD3 109.470 3.000 -BCL C2D CMD HMD2 109.470 3.000 -BCL C2D CMD HMD1 109.470 3.000 -BCL HMD3 CMD HMD2 109.470 3.000 -BCL HMD3 CMD HMD1 109.470 3.000 -BCL HMD2 CMD HMD1 109.470 3.000 -BCL C2D C1D CHD 117.000 3.000 -BCL C2D C1D ND 108.000 3.000 -BCL CHD C1D ND 108.000 3.000 -BCL C1D CHD HHD 120.000 3.000 -BCL C1D CHD C4C 120.000 3.000 -BCL HHD CHD C4C 120.000 3.000 -BCL C3D C4D ND 108.000 3.000 -BCL C3D C4D CHA 108.000 3.000 -BCL ND C4D CHA 108.000 3.000 -BCL C4D ND MG 108.000 3.000 -BCL C4D ND C1D 108.000 3.000 -BCL MG ND C1D 126.000 3.000 -BCL ND MG NC 90.000 3.000 -BCL ND MG NB 144.000 3.000 -BCL ND MG NA 90.000 3.000 -BCL NC MG NB 90.000 3.000 -BCL NC MG NA 180.000 3.000 -BCL NB MG NA 90.000 3.000 -BCL MG NC C4C 120.000 3.000 -BCL MG NC C1C 120.000 3.000 -BCL C4C NC C1C 120.000 3.000 -BCL NC C4C C3C 116.500 3.000 -BCL NC C4C CHD 116.500 3.000 -BCL C3C C4C CHD 120.000 3.000 -BCL C4C C3C H3C 108.810 3.000 -BCL C4C C3C CAC 109.470 3.000 -BCL C4C C3C C2C 109.470 3.000 -BCL H3C C3C CAC 108.340 3.000 -BCL H3C C3C C2C 108.340 3.000 -BCL CAC C3C C2C 111.000 3.000 -BCL C3C CAC HAC1 109.470 3.000 -BCL C3C CAC HAC2 109.470 3.000 -BCL C3C CAC CBC 111.000 3.000 -BCL HAC1 CAC HAC2 107.900 3.000 -BCL HAC1 CAC CBC 109.470 3.000 -BCL HAC2 CAC CBC 109.470 3.000 -BCL CAC CBC HBC3 109.470 3.000 -BCL CAC CBC HBC2 109.470 3.000 -BCL CAC CBC HBC1 109.470 3.000 -BCL HBC3 CBC HBC2 109.470 3.000 -BCL HBC3 CBC HBC1 109.470 3.000 -BCL HBC2 CBC HBC1 109.470 3.000 -BCL C3C C2C H2C 108.340 3.000 -BCL C3C C2C CMC 111.000 3.000 -BCL C3C C2C C1C 109.470 3.000 -BCL H2C C2C CMC 108.340 3.000 -BCL H2C C2C C1C 108.810 3.000 -BCL CMC C2C C1C 109.470 3.000 -BCL C2C CMC HMC3 109.470 3.000 -BCL C2C CMC HMC2 109.470 3.000 -BCL C2C CMC HMC1 109.470 3.000 -BCL HMC3 CMC HMC2 109.470 3.000 -BCL HMC3 CMC HMC1 109.470 3.000 -BCL HMC2 CMC HMC1 109.470 3.000 -BCL C2C C1C CHC 120.000 3.000 -BCL C2C C1C NC 116.500 3.000 -BCL CHC C1C NC 116.500 3.000 -BCL C1C CHC HHC 120.000 3.000 -BCL C1C CHC C4B 120.000 3.000 -BCL HHC CHC C4B 120.000 3.000 -BCL MG NB C4B 126.000 3.000 -BCL MG NB C1B 126.000 3.000 -BCL C4B NB C1B 108.000 3.000 -BCL NB C4B C3B 108.000 3.000 -BCL NB C4B CHC 108.000 3.000 -BCL C3B C4B CHC 117.000 3.000 -BCL C4B C3B CAB 117.000 3.000 -BCL C4B C3B C2B 108.000 3.000 -BCL CAB C3B C2B 117.000 3.000 -BCL C3B CAB CBB 116.500 3.000 -BCL C3B CAB OBB 120.500 3.000 -BCL CBB CAB OBB 123.000 3.000 -BCL CAB CBB HBB3 109.470 3.000 -BCL CAB CBB HBB2 109.470 3.000 -BCL CAB CBB HBB1 109.470 3.000 -BCL HBB3 CBB HBB2 109.470 3.000 -BCL HBB3 CBB HBB1 109.470 3.000 -BCL HBB2 CBB HBB1 109.470 3.000 -BCL C3B C2B CMB 126.000 3.000 -BCL C3B C2B C1B 108.000 3.000 -BCL CMB C2B C1B 126.000 3.000 -BCL C2B CMB HMB3 109.470 3.000 -BCL C2B CMB HMB2 109.470 3.000 -BCL C2B CMB HMB1 109.470 3.000 -BCL HMB3 CMB HMB2 109.470 3.000 -BCL HMB3 CMB HMB1 109.470 3.000 -BCL HMB2 CMB HMB1 109.470 3.000 -BCL C2B C1B CHB 117.000 3.000 -BCL C2B C1B NB 108.000 3.000 -BCL CHB C1B NB 108.000 3.000 -BCL C1B CHB HHB 120.000 3.000 -BCL C1B CHB C4A 120.000 3.000 -BCL HHB CHB C4A 120.000 3.000 -BCL CBD CHA C1A 108.000 3.000 -BCL CBD CHA C4D 108.000 3.000 -BCL C1A CHA C4D 108.000 3.000 -BCL CHA C1A NA 120.000 3.000 -BCL CHA C1A C2A 120.000 3.000 -BCL NA C1A C2A 116.500 3.000 -BCL C1A NA C4A 120.000 3.000 -BCL C1A NA MG 120.000 3.000 -BCL C4A NA MG 120.000 3.000 -BCL NA C4A C3A 116.500 3.000 -BCL NA C4A CHB 116.500 3.000 -BCL C3A C4A CHB 120.000 3.000 -BCL C4A C3A H3A 108.810 3.000 -BCL C4A C3A CMA 109.470 3.000 -BCL C4A C3A C2A 109.470 3.000 -BCL H3A C3A CMA 108.340 3.000 -BCL H3A C3A C2A 108.340 3.000 -BCL CMA C3A C2A 111.000 3.000 -BCL C3A CMA HMA3 109.470 3.000 -BCL C3A CMA HMA2 109.470 3.000 -BCL C3A CMA HMA1 109.470 3.000 -BCL HMA3 CMA HMA2 109.470 3.000 -BCL HMA3 CMA HMA1 109.470 3.000 -BCL HMA2 CMA HMA1 109.470 3.000 -BCL C3A C2A H2A 108.340 3.000 -BCL C3A C2A CAA 111.000 3.000 -BCL C3A C2A C1A 109.470 3.000 -BCL H2A C2A CAA 108.340 3.000 -BCL H2A C2A C1A 108.810 3.000 -BCL CAA C2A C1A 109.470 3.000 -BCL C2A CAA HAA1 109.470 3.000 -BCL C2A CAA HAA2 109.470 3.000 -BCL C2A CAA CBA 111.000 3.000 -BCL HAA1 CAA HAA2 107.900 3.000 -BCL HAA1 CAA CBA 109.470 3.000 -BCL HAA2 CAA CBA 109.470 3.000 -BCL CAA CBA HBA1 109.470 3.000 -BCL CAA CBA HBA2 109.470 3.000 -BCL CAA CBA CGA 109.470 3.000 -BCL HBA1 CBA HBA2 107.900 3.000 -BCL HBA1 CBA CGA 109.470 3.000 -BCL HBA2 CBA CGA 109.470 3.000 -BCL CBA CGA O1A 120.500 3.000 -BCL CBA CGA O2A 120.000 3.000 -BCL O1A CGA O2A 119.000 3.000 -BCL CGA O2A C1 120.000 3.000 -BCL O2A C1 H11 109.470 3.000 -BCL O2A C1 H12 109.470 3.000 -BCL O2A C1 C2 109.500 3.000 -BCL H11 C1 H12 107.900 3.000 -BCL H11 C1 C2 109.470 3.000 -BCL H12 C1 C2 109.470 3.000 -BCL C1 C2 H2 120.000 3.000 -BCL C1 C2 C3 120.500 3.000 -BCL H2 C2 C3 120.000 3.000 -BCL C2 C3 C4 120.000 3.000 -BCL C2 C3 C5 120.000 3.000 -BCL C4 C3 C5 120.000 3.000 -BCL C3 C4 H43 109.470 3.000 -BCL C3 C4 H42 109.470 3.000 -BCL C3 C4 H41 109.470 3.000 -BCL H43 C4 H42 109.470 3.000 -BCL H43 C4 H41 109.470 3.000 -BCL H42 C4 H41 109.470 3.000 -BCL C3 C5 H51 109.470 3.000 -BCL C3 C5 H52 109.470 3.000 -BCL C3 C5 C6 109.470 3.000 -BCL H51 C5 H52 107.900 3.000 -BCL H51 C5 C6 109.470 3.000 -BCL H52 C5 C6 109.470 3.000 -BCL C5 C6 H61 109.470 3.000 -BCL C5 C6 H62 109.470 3.000 -BCL C5 C6 C7 111.000 3.000 -BCL H61 C6 H62 107.900 3.000 -BCL H61 C6 C7 109.470 3.000 -BCL H62 C6 C7 109.470 3.000 -BCL C6 C7 H71 109.470 3.000 -BCL C6 C7 H72 109.470 3.000 -BCL C6 C7 C8 111.000 3.000 -BCL H71 C7 H72 107.900 3.000 -BCL H71 C7 C8 109.470 3.000 -BCL H72 C7 C8 109.470 3.000 -BCL C7 C8 H8 108.340 3.000 -BCL C7 C8 C9 111.000 3.000 -BCL C7 C8 C10 109.470 3.000 -BCL H8 C8 C9 108.340 3.000 -BCL H8 C8 C10 108.340 3.000 -BCL C9 C8 C10 111.000 3.000 -BCL C8 C9 H93 109.470 3.000 -BCL C8 C9 H92 109.470 3.000 -BCL C8 C9 H91 109.470 3.000 -BCL H93 C9 H92 109.470 3.000 -BCL H93 C9 H91 109.470 3.000 -BCL H92 C9 H91 109.470 3.000 -BCL C8 C10 H101 109.470 3.000 -BCL C8 C10 H102 109.470 3.000 -BCL C8 C10 C11 111.000 3.000 -BCL H101 C10 H102 107.900 3.000 -BCL H101 C10 C11 109.470 3.000 -BCL H102 C10 C11 109.470 3.000 -BCL C10 C11 H111 109.470 3.000 -BCL C10 C11 H112 109.470 3.000 -BCL C10 C11 C12 111.000 3.000 -BCL H111 C11 H112 107.900 3.000 -BCL H111 C11 C12 109.470 3.000 -BCL H112 C11 C12 109.470 3.000 -BCL C11 C12 H121 109.470 3.000 -BCL C11 C12 H122 109.470 3.000 -BCL C11 C12 C13 111.000 3.000 -BCL H121 C12 H122 107.900 3.000 -BCL H121 C12 C13 109.470 3.000 -BCL H122 C12 C13 109.470 3.000 -BCL C12 C13 H13 108.340 3.000 -BCL C12 C13 C14 111.000 3.000 -BCL C12 C13 C15 109.470 3.000 -BCL H13 C13 C14 108.340 3.000 -BCL H13 C13 C15 108.340 3.000 -BCL C14 C13 C15 111.000 3.000 -BCL C13 C14 H143 109.470 3.000 -BCL C13 C14 H142 109.470 3.000 -BCL C13 C14 H141 109.470 3.000 -BCL H143 C14 H142 109.470 3.000 -BCL H143 C14 H141 109.470 3.000 -BCL H142 C14 H141 109.470 3.000 -BCL C13 C15 H151 109.470 3.000 -BCL C13 C15 H152 109.470 3.000 -BCL C13 C15 C16 111.000 3.000 -BCL H151 C15 H152 107.900 3.000 -BCL H151 C15 C16 109.470 3.000 -BCL H152 C15 C16 109.470 3.000 -BCL C15 C16 H161 109.470 3.000 -BCL C15 C16 H162 109.470 3.000 -BCL C15 C16 C17 111.000 3.000 -BCL H161 C16 H162 107.900 3.000 -BCL H161 C16 C17 109.470 3.000 -BCL H162 C16 C17 109.470 3.000 -BCL C16 C17 H171 109.470 3.000 -BCL C16 C17 H172 109.470 3.000 -BCL C16 C17 C18 111.000 3.000 -BCL H171 C17 H172 107.900 3.000 -BCL H171 C17 C18 109.470 3.000 -BCL H172 C17 C18 109.470 3.000 -BCL C17 C18 H18 108.340 3.000 -BCL C17 C18 C20 111.000 3.000 -BCL C17 C18 C19 111.000 3.000 -BCL H18 C18 C20 108.340 3.000 -BCL H18 C18 C19 108.340 3.000 -BCL C20 C18 C19 111.000 3.000 -BCL C18 C20 H203 109.470 3.000 -BCL C18 C20 H202 109.470 3.000 -BCL C18 C20 H201 109.470 3.000 -BCL H203 C20 H202 109.470 3.000 -BCL H203 C20 H201 109.470 3.000 -BCL H202 C20 H201 109.470 3.000 -BCL C18 C19 H193 109.470 3.000 -BCL C18 C19 H192 109.470 3.000 -BCL C18 C19 H191 109.470 3.000 -BCL H193 C19 H192 109.470 3.000 -BCL H193 C19 H191 109.470 3.000 -BCL H192 C19 H191 109.470 3.000 +BCL C1A CHA C4D 128.223 3.00 +BCL C1A CHA CBD 126.054 1.50 +BCL C4D CHA CBD 105.724 1.50 +BCL C4A CHB C1B 126.280 3.00 +BCL C4A CHB HHB 116.721 1.50 +BCL C1B CHB HHB 116.999 3.00 +BCL C4B CHC C1C 126.280 3.00 +BCL C4B CHC HHC 116.999 3.00 +BCL C1C CHC HHC 116.721 1.50 +BCL C4C CHD C1D 126.280 3.00 +BCL C4C CHD HHD 116.721 1.50 +BCL C1D CHD HHD 116.999 3.00 +BCL C1A NA C4A 108.091 1.50 +BCL CHA C1A NA 120.852 1.50 +BCL CHA C1A C2A 125.976 1.50 +BCL NA C1A C2A 113.172 1.50 +BCL C1A C2A C3A 101.706 1.50 +BCL C1A C2A CAA 112.476 3.00 +BCL C1A C2A H2A 110.823 3.00 +BCL C3A C2A CAA 112.326 3.00 +BCL C3A C2A H2A 110.493 3.00 +BCL CAA C2A H2A 108.352 2.14 +BCL C2A C3A C4A 101.953 1.50 +BCL C2A C3A CMA 112.414 1.50 +BCL C2A C3A H3A 110.907 3.00 +BCL C4A C3A CMA 112.951 1.50 +BCL C4A C3A H3A 110.632 3.00 +BCL CMA C3A H3A 106.927 3.00 +BCL CHB C4A NA 124.242 1.50 +BCL CHB C4A C3A 122.183 2.05 +BCL NA C4A C3A 113.574 1.50 +BCL C3A CMA HMA1 109.886 1.50 +BCL C3A CMA HMA2 109.886 1.50 +BCL C3A CMA HMA3 109.886 1.50 +BCL HMA1 CMA HMA2 109.374 2.18 +BCL HMA1 CMA HMA3 109.374 2.18 +BCL HMA2 CMA HMA3 109.374 2.18 +BCL C2A CAA CBA 114.776 1.50 +BCL C2A CAA HAA1 108.647 1.50 +BCL C2A CAA HAA2 108.647 1.50 +BCL CBA CAA HAA1 108.901 1.50 +BCL CBA CAA HAA2 108.901 1.50 +BCL HAA1 CAA HAA2 107.711 1.50 +BCL CAA CBA CGA 112.753 3.00 +BCL CAA CBA HBA1 108.907 1.50 +BCL CAA CBA HBA2 108.907 1.50 +BCL CGA CBA HBA1 108.908 1.50 +BCL CGA CBA HBA2 108.908 1.50 +BCL HBA1 CBA HBA2 107.539 1.50 +BCL CBA CGA O1A 125.336 1.50 +BCL CBA CGA O2A 111.652 1.50 +BCL O1A CGA O2A 123.012 1.56 +BCL CGA O2A C1 116.186 3.00 +BCL C1B NB C4B 105.796 3.00 +BCL CHB C1B NB 122.477 3.00 +BCL CHB C1B C2B 128.232 3.00 +BCL NB C1B C2B 109.291 1.50 +BCL C1B C2B C3B 108.186 3.00 +BCL C1B C2B CMB 125.622 1.50 +BCL C3B C2B CMB 126.192 1.55 +BCL C2B C3B C4B 107.432 3.00 +BCL C2B C3B CAB 128.774 3.00 +BCL C4B C3B CAB 123.794 3.00 +BCL CHC C4B NB 121.757 3.00 +BCL CHC C4B C3B 128.949 3.00 +BCL NB C4B C3B 109.294 2.29 +BCL C2B CMB HMB1 109.572 1.50 +BCL C2B CMB HMB2 109.572 1.50 +BCL C2B CMB HMB3 109.572 1.50 +BCL HMB1 CMB HMB2 109.322 1.87 +BCL HMB1 CMB HMB3 109.322 1.87 +BCL HMB2 CMB HMB3 109.322 1.87 +BCL C3B CAB OBB 120.779 1.85 +BCL C3B CAB CBB 119.704 1.52 +BCL OBB CAB CBB 119.517 1.72 +BCL CAB CBB HBB1 109.479 1.50 +BCL CAB CBB HBB2 109.479 1.50 +BCL CAB CBB HBB3 109.479 1.50 +BCL HBB1 CBB HBB2 109.388 2.41 +BCL HBB1 CBB HBB3 109.388 2.41 +BCL HBB2 CBB HBB3 109.388 2.41 +BCL C1C NC C4C 108.742 1.50 +BCL CHC C1C NC 125.593 3.00 +BCL CHC C1C C2C 121.744 2.05 +BCL NC C1C C2C 112.663 1.78 +BCL C1C C2C C3C 102.545 1.50 +BCL C1C C2C CMC 112.951 1.50 +BCL C1C C2C H2C 110.632 3.00 +BCL C3C C2C CMC 114.019 3.00 +BCL C3C C2C H2C 109.899 3.00 +BCL CMC C2C H2C 106.927 3.00 +BCL C2C C3C C4C 102.545 1.50 +BCL C2C C3C CAC 112.961 3.00 +BCL C2C C3C H3C 109.899 3.00 +BCL C4C C3C CAC 111.549 3.00 +BCL C4C C3C H3C 111.033 3.00 +BCL CAC C3C H3C 108.400 2.05 +BCL CHD C4C NC 125.472 3.00 +BCL CHD C4C C3C 121.986 2.63 +BCL NC C4C C3C 112.542 1.78 +BCL C2C CMC HMC1 109.886 1.50 +BCL C2C CMC HMC2 109.886 1.50 +BCL C2C CMC HMC3 109.886 1.50 +BCL HMC1 CMC HMC2 109.374 2.18 +BCL HMC1 CMC HMC3 109.374 2.18 +BCL HMC2 CMC HMC3 109.374 2.18 +BCL C3C CAC CBC 113.110 2.02 +BCL C3C CAC HAC1 108.658 1.50 +BCL C3C CAC HAC2 108.658 1.50 +BCL CBC CAC HAC1 108.987 1.50 +BCL CBC CAC HAC2 108.987 1.50 +BCL HAC1 CAC HAC2 107.939 1.50 +BCL CAC CBC HBC1 109.934 3.00 +BCL CAC CBC HBC2 109.934 3.00 +BCL CAC CBC HBC3 109.934 3.00 +BCL HBC1 CBC HBC2 109.357 2.19 +BCL HBC1 CBC HBC3 109.357 2.19 +BCL HBC2 CBC HBC3 109.357 2.19 +BCL C1D ND C4D 106.332 3.00 +BCL CHD C1D ND 122.578 3.00 +BCL CHD C1D C2D 128.332 3.00 +BCL ND C1D C2D 109.090 1.50 +BCL C1D C2D C3D 107.688 3.00 +BCL C1D C2D CMD 126.278 3.00 +BCL C3D C2D CMD 126.034 2.54 +BCL C2D C3D C4D 108.166 3.00 +BCL C2D C3D CAD 143.238 2.44 +BCL C4D C3D CAD 108.596 3.00 +BCL CHA C4D ND 138.344 3.00 +BCL CHA C4D C3D 112.932 3.00 +BCL ND C4D C3D 108.723 3.00 +BCL C2D CMD HMD1 109.553 1.50 +BCL C2D CMD HMD2 109.553 1.50 +BCL C2D CMD HMD3 109.553 1.50 +BCL HMD1 CMD HMD2 109.464 1.50 +BCL HMD1 CMD HMD3 109.464 1.50 +BCL HMD2 CMD HMD3 109.464 1.50 +BCL C3D CAD OBD 130.496 1.50 +BCL C3D CAD CBD 106.575 1.50 +BCL OBD CAD CBD 122.928 1.50 +BCL CHA CBD CAD 104.366 1.50 +BCL CHA CBD CGD 112.379 1.50 +BCL CHA CBD HBD 109.659 1.50 +BCL CAD CBD CGD 108.936 3.00 +BCL CAD CBD HBD 112.478 3.00 +BCL CGD CBD HBD 108.997 2.84 +BCL CBD CGD O1D 124.250 1.50 +BCL CBD CGD O2D 112.094 1.50 +BCL O1D CGD O2D 123.655 1.75 +BCL CGD O2D CED 116.110 1.50 +BCL O2D CED HED1 109.385 1.50 +BCL O2D CED HED2 109.385 1.50 +BCL O2D CED HED3 109.385 1.50 +BCL HED1 CED HED2 109.526 2.98 +BCL HED1 CED HED3 109.526 2.98 +BCL HED2 CED HED3 109.526 2.98 +BCL O2A C1 C2 109.743 3.00 +BCL O2A C1 H11 109.337 1.50 +BCL O2A C1 H12 109.337 1.50 +BCL C2 C1 H11 109.744 1.70 +BCL C2 C1 H12 109.744 1.70 +BCL H11 C1 H12 108.530 1.50 +BCL C1 C2 C3 126.687 1.50 +BCL C1 C2 H2 116.859 3.00 +BCL C3 C2 H2 116.454 1.50 +BCL C2 C3 C4 123.136 3.00 +BCL C2 C3 C5 121.464 3.00 +BCL C4 C3 C5 115.400 1.50 +BCL C3 C4 H41 109.593 1.50 +BCL C3 C4 H42 109.593 1.50 +BCL C3 C4 H43 109.593 1.50 +BCL H41 C4 H42 109.310 2.16 +BCL H41 C4 H43 109.310 2.16 +BCL H42 C4 H43 109.310 2.16 +BCL C3 C5 C6 113.665 2.18 +BCL C3 C5 H51 108.787 1.50 +BCL C3 C5 H52 108.787 1.50 +BCL C6 C5 H51 108.443 1.50 +BCL C6 C5 H52 108.443 1.50 +BCL H51 C5 H52 107.670 1.50 +BCL C5 C6 C7 113.945 2.56 +BCL C5 C6 H61 108.455 2.25 +BCL C5 C6 H62 108.455 2.25 +BCL C7 C6 H61 108.686 1.50 +BCL C7 C6 H62 108.686 1.50 +BCL H61 C6 H62 107.566 1.82 +BCL C6 C7 C8 113.555 1.50 +BCL C6 C7 H71 108.411 1.50 +BCL C6 C7 H72 108.411 1.50 +BCL C8 C7 H71 108.535 1.50 +BCL C8 C7 H72 108.535 1.50 +BCL H71 C7 H72 107.516 1.50 +BCL C7 C8 C9 111.582 1.50 +BCL C7 C8 C10 112.181 3.00 +BCL C7 C8 H8 106.964 2.50 +BCL C9 C8 C10 111.582 1.50 +BCL C9 C8 H8 108.047 1.59 +BCL C10 C8 H8 106.964 2.50 +BCL C8 C9 H91 109.709 1.50 +BCL C8 C9 H92 109.709 1.50 +BCL C8 C9 H93 109.709 1.50 +BCL H91 C9 H92 109.390 1.50 +BCL H91 C9 H93 109.390 1.50 +BCL H92 C9 H93 109.390 1.50 +BCL C8 C10 C11 113.555 1.50 +BCL C8 C10 H101 108.535 1.50 +BCL C8 C10 H102 108.535 1.50 +BCL C11 C10 H101 108.411 1.50 +BCL C11 C10 H102 108.411 1.50 +BCL H101 C10 H102 107.516 1.50 +BCL C10 C11 C12 114.412 3.00 +BCL C10 C11 H111 108.686 1.50 +BCL C10 C11 H112 108.686 1.50 +BCL C12 C11 H111 108.686 1.50 +BCL C12 C11 H112 108.686 1.50 +BCL H111 C11 H112 107.566 1.82 +BCL C11 C12 C13 113.555 1.50 +BCL C11 C12 H121 108.411 1.50 +BCL C11 C12 H122 108.411 1.50 +BCL C13 C12 H121 108.535 1.50 +BCL C13 C12 H122 108.535 1.50 +BCL H121 C12 H122 107.516 1.50 +BCL C12 C13 C14 111.582 1.50 +BCL C12 C13 C15 112.181 3.00 +BCL C12 C13 H13 106.964 2.50 +BCL C14 C13 C15 111.582 1.50 +BCL C14 C13 H13 108.047 1.59 +BCL C15 C13 H13 106.964 2.50 +BCL C13 C14 H141 109.709 1.50 +BCL C13 C14 H142 109.709 1.50 +BCL C13 C14 H143 109.709 1.50 +BCL H141 C14 H142 109.390 1.50 +BCL H141 C14 H143 109.390 1.50 +BCL H142 C14 H143 109.390 1.50 +BCL C13 C15 C16 113.555 1.50 +BCL C13 C15 H151 108.535 1.50 +BCL C13 C15 H152 108.535 1.50 +BCL C16 C15 H151 108.411 1.50 +BCL C16 C15 H152 108.411 1.50 +BCL H151 C15 H152 107.516 1.50 +BCL C15 C16 C17 114.412 3.00 +BCL C15 C16 H161 108.686 1.50 +BCL C15 C16 H162 108.686 1.50 +BCL C17 C16 H161 108.686 1.50 +BCL C17 C16 H162 108.686 1.50 +BCL H161 C16 H162 107.566 1.82 +BCL C16 C17 C18 115.401 1.50 +BCL C16 C17 H171 108.411 1.50 +BCL C16 C17 H172 108.411 1.50 +BCL C18 C17 H171 108.450 1.50 +BCL C18 C17 H172 108.450 1.50 +BCL H171 C17 H172 107.516 1.50 +BCL C17 C18 C19 111.499 3.00 +BCL C17 C18 C20 111.499 3.00 +BCL C17 C18 H18 107.743 1.50 +BCL C19 C18 C20 110.647 1.82 +BCL C19 C18 H18 107.962 1.81 +BCL C20 C18 H18 107.962 1.81 +BCL C18 C19 H191 109.527 1.50 +BCL C18 C19 H192 109.527 1.50 +BCL C18 C19 H193 109.527 1.50 +BCL H191 C19 H192 109.390 1.50 +BCL H191 C19 H193 109.390 1.50 +BCL H192 C19 H193 109.390 1.50 +BCL C18 C20 H201 109.527 1.50 +BCL C18 C20 H202 109.527 1.50 +BCL C18 C20 H203 109.527 1.50 +BCL H201 C20 H202 109.390 1.50 +BCL H201 C20 H203 109.390 1.50 +BCL H202 C20 H203 109.390 1.50 +BCL NA MG NB 90.0 5.0 +BCL NA MG NC 180.0 5.0 +BCL NA MG ND 90.0 5.0 +BCL NB MG NC 90.0 5.0 +BCL NB MG ND 180.0 5.0 +BCL NC MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -776,76 +915,89 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BCL var_1 O1D CGD O2D CED -19.270 20.000 1 -BCL var_2 CGD O2D CED HED1 -166.341 20.000 1 -BCL var_3 O1D CGD CBD CHA 73.890 20.000 3 -BCL CONST_1 CGD CBD CAD C3D 120.000 0.000 0 -BCL CONST_2 CBD CAD C3D C4D 0.000 0.000 0 -BCL CONST_3 CAD C3D C2D C1D -150.000 0.000 0 -BCL var_4 C3D C2D CMD HMD1 86.541 20.000 1 -BCL CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -BCL var_5 C2D C1D CHD C4C 180.000 20.000 1 -BCL var_6 C1D CHD C4C NC 0.000 20.000 1 -BCL CONST_5 CAD C3D C4D ND 180.000 0.000 0 -BCL CONST_6 C3D C4D ND MG 180.000 0.000 0 -BCL CONST_7 C4D ND C1D C2D 0.000 0.000 0 -BCL var_7 C1D ND MG NC 0.000 20.000 1 -BCL var_8 C1A NA MG ND 0.000 20.000 1 -BCL var_9 C4C NC MG ND 0.000 20.000 1 -BCL CONST_8 MG NC C1C C2C 180.000 0.000 0 -BCL CONST_9 MG NC C4C C3C 180.000 0.000 0 -BCL var_10 NC C4C C3C C2C 30.000 20.000 3 -BCL var_11 C4C C3C CAC CBC -34.263 20.000 3 -BCL var_12 C3C CAC CBC HBC1 175.005 20.000 3 -BCL var_13 C4C C3C C2C C1C -30.000 20.000 3 -BCL var_14 C3C C2C CMC HMC1 117.562 20.000 3 -BCL var_15 C3C C2C C1C CHC 180.000 20.000 3 -BCL var_16 C2C C1C CHC C4B 180.000 20.000 1 -BCL var_17 C1C CHC C4B NB 0.000 20.000 1 -BCL var_18 C4B NB MG NC 0.000 20.000 1 -BCL CONST_10 MG NB C1B C2B 180.000 0.000 0 -BCL CONST_11 MG NB C4B C3B 180.000 0.000 0 -BCL CONST_12 NB C4B C3B C2B 0.000 0.000 0 -BCL var_19 C4B C3B CAB OBB 2.238 20.000 1 -BCL var_20 C3B CAB CBB HBB1 -23.139 20.000 1 -BCL CONST_13 C4B C3B C2B C1B 0.000 0.000 0 -BCL var_21 C3B C2B CMB HMB1 -94.765 20.000 1 -BCL CONST_14 C3B C2B C1B CHB 180.000 0.000 0 -BCL var_22 C2B C1B CHB C4A 180.000 20.000 1 -BCL var_23 C1B CHB C4A NA 0.000 20.000 1 -BCL var_24 CGD CBD CHA C1A 60.000 20.000 1 -BCL CONST_15 CBD CHA C4D C3D 0.000 0.000 0 -BCL var_25 CBD CHA C1A NA 180.000 20.000 1 -BCL var_26 CHA C1A C2A C3A 180.000 20.000 3 -BCL CONST_16 CHA C1A NA C4A 180.000 0.000 0 -BCL CONST_17 C1A NA C4A C3A 0.000 0.000 0 -BCL var_27 NA C4A C3A C2A 30.000 20.000 3 -BCL var_28 C4A C3A CMA HMA1 -140.969 20.000 3 -BCL var_29 C4A C3A C2A CAA 90.000 20.000 3 -BCL var_30 C3A C2A CAA CBA -48.615 20.000 3 -BCL var_31 C2A CAA CBA CGA 174.577 20.000 3 -BCL var_32 CAA CBA CGA O2A 168.937 20.000 3 -BCL var_33 CBA CGA O2A C1 -173.158 20.000 1 -BCL var_34 CGA O2A C1 C2 119.805 20.000 1 -BCL var_35 O2A C1 C2 C3 96.038 20.000 1 -BCL CONST_18 C1 C2 C3 C5 179.967 0.000 0 -BCL var_36 C2 C3 C4 H41 -19.359 20.000 1 -BCL var_37 C2 C3 C5 C6 42.275 20.000 3 -BCL var_38 C3 C5 C6 C7 -161.900 20.000 3 -BCL var_39 C5 C6 C7 C8 -154.216 20.000 3 -BCL var_40 C6 C7 C8 C10 -105.607 20.000 3 -BCL var_41 C7 C8 C9 H91 -13.079 20.000 3 -BCL var_42 C7 C8 C10 C11 -104.386 20.000 3 -BCL var_43 C8 C10 C11 C12 165.650 20.000 3 -BCL var_44 C10 C11 C12 C13 -163.013 20.000 3 -BCL var_45 C11 C12 C13 C15 172.420 20.000 3 -BCL var_46 C12 C13 C14 H141 -15.835 20.000 3 -BCL var_47 C12 C13 C15 C16 -63.875 20.000 3 -BCL var_48 C13 C15 C16 C17 -167.539 20.000 3 -BCL var_49 C15 C16 C17 C18 155.018 20.000 3 -BCL var_50 C16 C17 C18 C19 -154.983 20.000 3 -BCL var_51 C17 C18 C20 H201 93.006 20.000 3 -BCL var_52 C17 C18 C19 H191 85.637 20.000 3 +BCL sp2_sp2_33 C3D C4D CHA CBD 0.000 5.0 1 +BCL sp2_sp2_36 ND C4D CHA C1A 0.000 5.0 1 +BCL sp2_sp3_35 C1A CHA CBD CGD -60.000 20.0 6 +BCL sp2_sp2_41 C2A C1A CHA CBD 180.000 5.0 2 +BCL sp2_sp2_44 NA C1A CHA C4D 180.000 5.0 2 +BCL sp3_sp3_37 C2A CAA CBA CGA 180.000 10.0 3 +BCL sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 +BCL sp2_sp2_71 CBA CGA O2A C1 180.000 5.0 2 +BCL sp3_sp3_46 C2 C1 O2A CGA 180.000 20.0 3 +BCL const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 +BCL const_73 C3B C4B NB C1B 0.000 0.0 1 +BCL const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 +BCL const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 +BCL const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 +BCL const_12 CMB C2B C3B CAB 0.000 0.0 1 +BCL sp2_sp3_43 C1B C2B CMB HMB1 150.000 20.0 6 +BCL const_13 C2B C3B C4B NB 0.000 0.0 1 +BCL const_16 CAB C3B C4B CHC 0.000 0.0 1 +BCL sp2_sp2_75 C2B C3B CAB CBB 180.000 5.0 2 +BCL sp2_sp2_78 C4B C3B CAB OBB 180.000 5.0 2 +BCL sp2_sp2_49 C2B C1B CHB C4A 180.000 5.0 2 +BCL sp2_sp2_52 NB C1B CHB HHB 180.000 5.0 2 +BCL sp2_sp2_45 C3A C4A CHB C1B 180.000 5.0 2 +BCL sp2_sp2_48 NA C4A CHB HHB 180.000 5.0 2 +BCL sp2_sp3_52 OBB CAB CBB HBB1 180.000 20.0 6 +BCL sp2_sp2_17 C2C C1C NC C4C 0.000 5.0 1 +BCL sp2_sp2_79 C3C C4C NC C1C 0.000 5.0 1 +BCL sp2_sp3_17 CHC C1C C2C CMC -60.000 20.0 6 +BCL sp3_sp3_14 CMC C2C C3C CAC 60.000 10.0 3 +BCL sp3_sp3_49 C1C C2C CMC HMC1 180.000 10.0 3 +BCL sp2_sp3_23 CHD C4C C3C CAC -60.000 20.0 6 +BCL sp3_sp3_58 C2C C3C CAC CBC 180.000 10.0 3 +BCL sp2_sp2_53 C3B C4B CHC C1C 180.000 5.0 2 +BCL sp2_sp2_56 NB C4B CHC HHC 180.000 5.0 2 +BCL sp2_sp2_57 C2C C1C CHC C4B 180.000 5.0 2 +BCL sp2_sp2_60 NC C1C CHC HHC 180.000 5.0 2 +BCL sp3_sp3_67 C3C CAC CBC HBC1 180.000 10.0 3 +BCL const_19 C2D C1D ND C4D 0.000 0.0 1 +BCL const_81 C3D C4D ND C1D 0.000 0.0 1 +BCL const_21 ND C1D C2D C3D 0.000 0.0 1 +BCL const_24 CHD C1D C2D CMD 0.000 0.0 1 +BCL const_25 C1D C2D C3D C4D 0.000 0.0 1 +BCL const_28 CMD C2D C3D CAD 0.000 0.0 1 +BCL sp2_sp3_55 C1D C2D CMD HMD1 150.000 20.0 6 +BCL const_29 C2D C3D C4D ND 0.000 0.0 1 +BCL const_32 CAD C3D C4D CHA 0.000 0.0 1 +BCL sp2_sp2_37 C4D C3D CAD CBD 0.000 5.0 1 +BCL sp2_sp2_40 C2D C3D CAD OBD 0.000 5.0 1 +BCL sp2_sp3_29 OBD CAD CBD CGD -60.000 20.0 6 +BCL sp2_sp2_61 C3C C4C CHD C1D 180.000 5.0 2 +BCL sp2_sp2_64 NC C4C CHD HHD 180.000 5.0 2 +BCL sp2_sp2_65 C2D C1D CHD C4C 180.000 5.0 2 +BCL sp2_sp2_68 ND C1D CHD HHD 180.000 5.0 2 +BCL sp2_sp3_61 O1D CGD CBD CHA 0.000 20.0 6 +BCL sp2_sp2_83 CBD CGD O2D CED 180.000 5.0 2 +BCL sp3_sp3_77 HED1 CED O2D CGD -60.000 20.0 3 +BCL sp2_sp3_68 C3 C2 C1 O2A 120.000 20.0 6 +BCL sp2_sp2_85 C1 C2 C3 C5 180.000 5.0 2 +BCL sp2_sp2_88 H2 C2 C3 C4 180.000 5.0 2 +BCL sp2_sp3_73 C2 C3 C4 H41 0.000 20.0 6 +BCL sp2_sp3_80 C2 C3 C5 C6 120.000 20.0 6 +BCL sp3_sp3_80 C3 C5 C6 C7 180.000 10.0 3 +BCL sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +BCL sp2_sp2_69 C3A C4A NA C1A 0.000 5.0 1 +BCL sp3_sp3_89 C5 C6 C7 C8 180.000 10.0 3 +BCL sp3_sp3_98 C6 C7 C8 C9 180.000 10.0 3 +BCL sp3_sp3_107 C7 C8 C9 H91 180.000 10.0 3 +BCL sp3_sp3_116 C11 C10 C8 C7 180.000 10.0 3 +BCL sp3_sp3_125 C8 C10 C11 C12 180.000 10.0 3 +BCL sp3_sp3_134 C10 C11 C12 C13 180.000 10.0 3 +BCL sp3_sp3_143 C11 C12 C13 C14 180.000 10.0 3 +BCL sp3_sp3_152 C12 C13 C14 H141 180.000 10.0 3 +BCL sp3_sp3_161 C12 C13 C15 C16 180.000 10.0 3 +BCL sp3_sp3_170 C13 C15 C16 C17 180.000 10.0 3 +BCL sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 +BCL sp3_sp3_179 C15 C16 C17 C18 180.000 10.0 3 +BCL sp3_sp3_189 C16 C17 C18 C19 -60.000 10.0 3 +BCL sp3_sp3_197 C17 C18 C19 H191 180.000 10.0 3 +BCL sp3_sp3_209 C17 C18 C20 H201 60.000 10.0 3 +BCL sp3_sp3_19 C1A C2A CAA CBA 180.000 10.0 3 +BCL sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 +BCL sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +BCL sp3_sp3_28 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -855,106 +1007,139 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -BCL chir_01 C2A C1A C3A CAA positiv . . . . . -BCL chir_02 C3A C2A C4A CMA negativ . . . . . -BCL chir_03 C2C C1C C3C CMC negativ . . . . . -BCL chir_04 C3C C2C C4C CAC positiv . . . . . -BCL chir_05 CBD CHA CAD CGD positiv . . . . . -BCL chir_06 C8 C7 C9 C10 positiv . . . . . -BCL chir_07 C13 C12 C14 C15 positiv . . . . . -BCL chir_08 C18 C17 C19 C20 positiv . . . . . -BCL chir_09 MG NC NA ND cross5 . . NB . . +BCL chir_1 C2A C1A C3A CAA positive +BCL chir_2 C3A C4A C2A CMA positive +BCL chir_3 C2C C1C C3C CMC negative +BCL chir_4 C3C C4C C2C CAC negative +BCL chir_5 CBD CGD CAD CHA negative +BCL chir_6 C8 C7 C10 C9 negative +BCL chir_7 C13 C12 C15 C14 negative +BCL chir_8 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BCL plan-1 CHA 0.020 -BCL plan-1 C1A 0.020 -BCL plan-1 C4D 0.020 -BCL plan-1 CBD 0.020 -BCL plan-1 CAD 0.020 -BCL plan-1 ND 0.020 -BCL plan-1 C3D 0.020 -BCL plan-1 OBD 0.020 -BCL plan-1 C1D 0.020 -BCL plan-1 C2D 0.020 -BCL plan-1 MG 0.020 -BCL plan-1 CHD 0.020 -BCL plan-1 CMD 0.020 -BCL plan-1 HHD 0.020 -BCL plan-2 CHB 0.020 -BCL plan-2 C4A 0.020 -BCL plan-2 C1B 0.020 -BCL plan-2 HHB 0.020 -BCL plan-3 CHC 0.020 -BCL plan-3 C4B 0.020 -BCL plan-3 C1C 0.020 -BCL plan-3 HHC 0.020 -BCL plan-4 CHD 0.020 -BCL plan-4 C4C 0.020 -BCL plan-4 C1D 0.020 -BCL plan-4 HHD 0.020 -BCL plan-5 NA 0.020 -BCL plan-5 MG 0.020 -BCL plan-5 C1A 0.020 -BCL plan-5 C4A 0.020 -BCL plan-6 C1A 0.020 -BCL plan-6 CHA 0.020 -BCL plan-6 NA 0.020 -BCL plan-6 C2A 0.020 -BCL plan-7 C4A 0.020 -BCL plan-7 CHB 0.020 -BCL plan-7 NA 0.020 -BCL plan-7 C3A 0.020 -BCL plan-7 HHB 0.020 -BCL plan-8 CGA 0.020 -BCL plan-8 CBA 0.020 -BCL plan-8 O1A 0.020 -BCL plan-8 O2A 0.020 -BCL plan-9 NB 0.020 -BCL plan-9 MG 0.020 -BCL plan-9 C1B 0.020 -BCL plan-9 C4B 0.020 -BCL plan-9 C2B 0.020 -BCL plan-9 C3B 0.020 -BCL plan-9 CHB 0.020 -BCL plan-9 CMB 0.020 -BCL plan-9 CAB 0.020 -BCL plan-9 CHC 0.020 -BCL plan-9 HHB 0.020 -BCL plan-9 HHC 0.020 -BCL plan-10 CAB 0.020 +BCL plan-1 C1B 0.020 +BCL plan-1 C2B 0.020 +BCL plan-1 C3B 0.020 +BCL plan-1 C4B 0.020 +BCL plan-1 CAB 0.020 +BCL plan-1 CHB 0.020 +BCL plan-1 CHC 0.020 +BCL plan-1 CMB 0.020 +BCL plan-1 NB 0.020 +BCL plan-2 C1D 0.020 +BCL plan-2 C2D 0.020 +BCL plan-2 C3D 0.020 +BCL plan-2 C4D 0.020 +BCL plan-2 CAD 0.020 +BCL plan-2 CHA 0.020 +BCL plan-2 CHD 0.020 +BCL plan-2 CMD 0.020 +BCL plan-2 ND 0.020 +BCL plan-3 C1A 0.020 +BCL plan-3 C4D 0.020 +BCL plan-3 CBD 0.020 +BCL plan-3 CHA 0.020 +BCL plan-4 C1B 0.020 +BCL plan-4 C4A 0.020 +BCL plan-4 CHB 0.020 +BCL plan-4 HHB 0.020 +BCL plan-5 C1C 0.020 +BCL plan-5 C4B 0.020 +BCL plan-5 CHC 0.020 +BCL plan-5 HHC 0.020 +BCL plan-6 C1D 0.020 +BCL plan-6 C4C 0.020 +BCL plan-6 CHD 0.020 +BCL plan-6 HHD 0.020 +BCL plan-7 C1A 0.020 +BCL plan-7 C2A 0.020 +BCL plan-7 CHA 0.020 +BCL plan-7 NA 0.020 +BCL plan-8 C3A 0.020 +BCL plan-8 C4A 0.020 +BCL plan-8 CHB 0.020 +BCL plan-8 NA 0.020 +BCL plan-9 CBA 0.020 +BCL plan-9 CGA 0.020 +BCL plan-9 O1A 0.020 +BCL plan-9 O2A 0.020 BCL plan-10 C3B 0.020 -BCL plan-10 OBB 0.020 +BCL plan-10 CAB 0.020 BCL plan-10 CBB 0.020 -BCL plan-11 NC 0.020 -BCL plan-11 MG 0.020 +BCL plan-10 OBB 0.020 BCL plan-11 C1C 0.020 -BCL plan-11 C4C 0.020 -BCL plan-12 C1C 0.020 -BCL plan-12 CHC 0.020 -BCL plan-12 NC 0.020 -BCL plan-12 C2C 0.020 -BCL plan-12 HHC 0.020 -BCL plan-13 C4C 0.020 -BCL plan-13 CHD 0.020 -BCL plan-13 NC 0.020 -BCL plan-13 C3C 0.020 -BCL plan-13 HHD 0.020 -BCL plan-14 CGD 0.020 +BCL plan-11 C2C 0.020 +BCL plan-11 CHC 0.020 +BCL plan-11 NC 0.020 +BCL plan-12 C3C 0.020 +BCL plan-12 C4C 0.020 +BCL plan-12 CHD 0.020 +BCL plan-12 NC 0.020 +BCL plan-13 C3D 0.020 +BCL plan-13 CAD 0.020 +BCL plan-13 CBD 0.020 +BCL plan-13 OBD 0.020 BCL plan-14 CBD 0.020 +BCL plan-14 CGD 0.020 BCL plan-14 O1D 0.020 BCL plan-14 O2D 0.020 -BCL plan-15 C2 0.020 -BCL plan-15 C1 0.020 -BCL plan-15 C3 0.020 -BCL plan-15 H2 0.020 -BCL plan-15 C4 0.020 -BCL plan-15 C5 0.020 +BCL plan-15 C1 0.020 +BCL plan-15 C2 0.020 +BCL plan-15 C3 0.020 +BCL plan-15 H2 0.020 +BCL plan-16 C2 0.020 +BCL plan-16 C3 0.020 +BCL plan-16 C4 0.020 +BCL plan-16 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BCL ring-1 CHA NO +BCL ring-1 C3D NO +BCL ring-1 C4D NO +BCL ring-1 CAD NO +BCL ring-1 CBD NO +BCL ring-2 NB YES +BCL ring-2 C1B YES +BCL ring-2 C2B YES +BCL ring-2 C3B YES +BCL ring-2 C4B YES +BCL ring-3 NC NO +BCL ring-3 C1C NO +BCL ring-3 C2C NO +BCL ring-3 C3C NO +BCL ring-3 C4C NO +BCL ring-4 ND YES +BCL ring-4 C1D YES +BCL ring-4 C2D YES +BCL ring-4 C3D YES +BCL ring-4 C4D YES +BCL ring-5 NA NO +BCL ring-5 C1A NO +BCL ring-5 C2A NO +BCL ring-5 C3A NO +BCL ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BCL acedrg 287 "dictionary generator" +BCL acedrg_database 12 "data source" +BCL rdkit 2019.09.1 "Chemoinformatics tool" +BCL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BCL servalcat 0.4.62 'optimization tool' diff --git a/b/BEF.cif b/b/BEF.cif index 7ed9700429..cc2524ddf0 100644 --- a/b/BEF.cif +++ b/b/BEF.cif @@ -7,46 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BEF BEF 'BERYLLIUM TRIFLUORIDE ION ' NON-POLYMER 4 4 . +BEF BEF bef NON-POLYMER 1 1 '.' data_comp_BEF +_chem_comp.id BEF +_chem_comp.name "BERYLLIUM TRIFLUORIDE ION" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Be F3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -1 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 66.007 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code BEF +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 1LVK +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -BEF F3 F F 0.000 0.000 0.000 0.000 -BEF BE BE BE -1.000 -0.473 -1.284 0.719 -BEF F1 F F 0.000 -1.675 -0.973 1.618 -BEF F2 F F 0.000 0.745 -1.845 1.520 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -BEF F3 n/a BE START -BEF BE F3 F2 . -BEF F1 BE . . -BEF F2 BE . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +BEF BE BE BE BE -1 0 N N N N N N 32.595 58.188 22.992 BE BEF 1 +BEF F1 F1 F F 0 1 N N N N N N 31.324 57.364 23.232 F1 BEF 2 +BEF F2 F2 F F 0 1 N N N N N N 33.110 58.885 24.291 F2 BEF 3 +BEF F3 F3 F F 0 1 N N N N N N 32.321 59.297 21.951 F3 BEF 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BEF F1 BE single 1.765 0.020 1.765 0.020 -BEF F2 BE single 1.765 0.020 1.765 0.020 -BEF BE F3 single 1.765 0.020 1.765 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +BEF BE F1 SING N N 1 1.55 0.03 1.55 0.03 +BEF BE F2 SING N N 2 1.55 0.03 1.55 0.03 +BEF BE F3 SING N N 3 1.55 0.03 1.55 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +BEF SMILES ACDLabs 10.04 F[Be-](F)F +BEF SMILES_CANONICAL CACTVS 3.341 F[Be-](F)F +BEF SMILES CACTVS 3.341 F[Be-](F)F +BEF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-](F)(F)F" +BEF SMILES "OpenEye OEToolkits" 1.5.0 "[Be-](F)(F)F" +BEF InChI InChI 1.03 InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3 +BEF InChIKey InChI 1.03 OGIAHMCCNXDTIE-UHFFFAOYSA-K + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +BEF "SYSTEMATIC NAME" ACDLabs 10.04 trifluoroberyllate(1-) +BEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoroberyllium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +BEF 'Create component' 1999-07-08 RCSB +BEF 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +BEF BE Be 2.598 0.750 1 +BEF F1 F 0.000 0.750 2 +BEF F2 F 0.924 3.750 3 +BEF F3 F 1.299 0.000 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +BEF BE F1 SINGLE NONE 1 +BEF BE F2 SINGLE NONE 2 +BEF BE F3 SINGLE NONE 3 + +_pdbe_chem_comp_rdkit_properties.comp_id BEF +_pdbe_chem_comp_rdkit_properties.exactmw 66.008 +_pdbe_chem_comp_rdkit_properties.amw 66.006 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 22.870 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.880 +_pdbe_chem_comp_rdkit_properties.CrippenMR 9.078 +_pdbe_chem_comp_rdkit_properties.chi0v 1.841 +_pdbe_chem_comp_rdkit_properties.chi1v 0.802 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.841 +_pdbe_chem_comp_rdkit_properties.chi1n 0.802 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.041 +_pdbe_chem_comp_rdkit_properties.kappa1 3.959 +_pdbe_chem_comp_rdkit_properties.kappa2 1.297 +_pdbe_chem_comp_rdkit_properties.kappa3 1062.537 +_pdbe_chem_comp_rdkit_properties.Phi 1.283 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +BEF UniChem PDBe BEF +BEF UniChem ChEBI 30498 +BEF UniChem PubChem 152255 +BEF UniChem PubChem 23624244 +BEF UniChem PubChem 3465631 +BEF UniChem ACTor 19181-26-1 +BEF UniChem BRENDA 105511 +BEF UniChem BRENDA 24463 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +BEF BE 0.773 -0.074 0.473 ETKDGv3 1 +BEF F1 -1.370 -1.279 -0.045 ETKDGv3 2 +BEF F2 -0.799 1.647 -0.077 ETKDGv3 3 +BEF F3 1.395 -0.295 -0.350 ETKDGv3 4 loop_ _chem_comp_angle.comp_id @@ -55,16 +215,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BEF F3 BE F1 120.000 3.000 -BEF F3 BE F2 120.000 3.000 -BEF F1 BE F2 120.000 3.000 +BEF F3 BE F1 109.471 5.0 +BEF F3 BE F2 109.471 5.0 +BEF F1 BE F2 109.471 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BEF chir_01 BE F3 F1 F2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BEF servalcat 0.4.62 'optimization tool' diff --git a/b/BF2.cif b/b/BF2.cif index da0179ec08..ee1341090b 100644 --- a/b/BF2.cif +++ b/b/BF2.cif @@ -7,43 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BF2 BF2 'BERYLLIUM DIFLUORIDE ' NON-POLYMER 3 3 . +BF2 BF2 bf2 NON-POLYMER 1 1 '.' data_comp_BF2 +_chem_comp.id BF2 +_chem_comp.name "BERYLLIUM DIFLUORIDE" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Be F2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 47.009 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code BF2 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 4UKD +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -BF2 F2 F F 0.000 0.000 0.000 0.000 -BF2 BE BE BE 0.000 -1.128 0.000 -0.812 -BF2 F1 F F 0.000 -2.257 0.000 -1.624 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -BF2 F2 n/a BE START -BF2 BE F2 F1 . -BF2 F1 BE . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +BF2 BE BE BE BE 0 0 N N N N N N 37.170 68.362 -12.729 BE BF2 1 +BF2 F1 F1 F F 0 1 N N N N N N 35.781 68.849 -12.699 F1 BF2 2 +BF2 F2 F2 F F 0 1 N N N N N N 38.050 69.248 -11.913 F2 BF2 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BF2 F1 BE single 1.765 0.020 1.765 0.020 -BF2 BE F2 single 1.765 0.020 1.765 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +BF2 BE F1 SING N N 1 1.55 0.03 1.55 0.03 +BF2 BE F2 SING N N 2 1.55 0.03 1.55 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +BF2 SMILES ACDLabs 10.04 F[Be]F +BF2 SMILES_CANONICAL CACTVS 3.341 F[Be]F +BF2 SMILES CACTVS 3.341 F[Be]F +BF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be](F)F" +BF2 SMILES "OpenEye OEToolkits" 1.5.0 "[Be](F)F" +BF2 InChI InChI 1.03 InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2 +BF2 InChIKey InChI 1.03 JZKFIPKXQBZXMW-UHFFFAOYSA-L + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +BF2 "SYSTEMATIC NAME" ACDLabs 10.04 "beryllium difluoride" +BF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 difluoroberyllium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +BF2 'Create component' 1999-07-08 RCSB +BF2 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +BF2 BE Be 5.598 0.375 1 +BF2 F1 F 3.000 0.375 2 +BF2 F2 F 4.299 -0.375 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +BF2 BE F1 SINGLE NONE 1 +BF2 BE F2 SINGLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id BF2 +_pdbe_chem_comp_rdkit_properties.exactmw 47.009 +_pdbe_chem_comp_rdkit_properties.amw 47.008 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 19.024 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.460 +_pdbe_chem_comp_rdkit_properties.CrippenMR 7.970 +_pdbe_chem_comp_rdkit_properties.chi0v 1.463 +_pdbe_chem_comp_rdkit_properties.chi1v 0.535 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.463 +_pdbe_chem_comp_rdkit_properties.chi1n 0.535 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.029 +_pdbe_chem_comp_rdkit_properties.kappa1 3.029 +_pdbe_chem_comp_rdkit_properties.kappa2 2.029 +_pdbe_chem_comp_rdkit_properties.kappa3 2.029 +_pdbe_chem_comp_rdkit_properties.Phi 2.048 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +BF2 UniChem PDBe BF2 +BF2 UniChem ChEBI 49499 +BF2 UniChem eMolecules 6218793 +BF2 UniChem eMolecules 718695 +BF2 UniChem fdasrs 499FU9DQ5C +BF2 UniChem SureChEMBL SCHEMBL193650 +BF2 UniChem 'PubChem TPHARMA' 15170311 +BF2 UniChem 'PubChem TPHARMA' 16946235 +BF2 UniChem PubChem 24589 +BF2 UniChem ACTor 12323-05-6 +BF2 UniChem ACTor 7787-49-7 +BF2 UniChem 'EPA CompTox Dashboard' DTXSID50873983 +BF2 UniChem BRENDA 13740 +BF2 UniChem BRENDA 138814 +BF2 UniChem BRENDA 48846 +BF2 UniChem ChemicalBook CB5854338 +BF2 UniChem Nikkaji J43.706I +BF2 UniChem PubChem 5357692 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +BF2 BE -0.261 0.957 -0.000 ETKDGv3 1 +BF2 F1 -1.549 -0.590 -0.000 ETKDGv3 2 +BF2 F2 1.810 -0.367 0.000 ETKDGv3 3 loop_ _chem_comp_angle.comp_id @@ -52,14 +220,11 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BF2 F2 BE F1 180.000 3.000 +BF2 F1 BE F2 109.471 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BF2 chir_01 BE F2 F1 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BF2 servalcat 0.4.62 'optimization tool' diff --git a/b/BF4.cif b/b/BF4.cif index 85b5302303..f86c7c75e8 100644 --- a/b/BF4.cif +++ b/b/BF4.cif @@ -7,49 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BF4 BF4 'BERYLLIUM TETRAFLUORIDE ION ' NON-POLYMER 5 5 . +BF4 BF4 bf4 NON-POLYMER 1 1 '.' data_comp_BF4 +_chem_comp.id BF4 +_chem_comp.name "BERYLLIUM TETRAFLUORIDE ION" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Be F4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -2 +_chem_comp.pdbx_initial_date 2002-03-20 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 85.006 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code BF4 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 1L5Y +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -BF4 F4 F F 0.000 0.000 0.000 0.000 -BF4 BE BE BE -2.000 0.265 -0.449 -1.401 -BF4 F1 F F 0.000 0.378 0.749 -2.277 -BF4 F2 F F 0.000 -0.842 -1.343 -1.857 -BF4 F3 F F 0.000 1.539 -1.199 -1.477 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -BF4 F4 n/a BE START -BF4 BE F4 F3 . -BF4 F1 BE . . -BF4 F2 BE . . -BF4 F3 BE . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +BF4 BE BE BE BE -2 0 N N N N N N -1.523 1.706 20.014 BE BF4 1 +BF4 F1 F1 F F 0 1 N N N N N N -0.650 2.909 20.082 F1 BF4 2 +BF4 F2 F2 F F 0 1 N N N N N N -0.973 0.698 19.058 F2 BF4 3 +BF4 F3 F3 F F 0 1 N N N N N N -1.577 1.097 21.362 F3 BF4 4 +BF4 F4 F4 F F 0 1 N N N N N N -2.888 2.124 19.569 F4 BF4 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BF4 F1 BE single 1.765 0.020 1.765 0.020 -BF4 F2 BE single 1.765 0.020 1.765 0.020 -BF4 F3 BE single 1.765 0.020 1.765 0.020 -BF4 BE F4 single 1.765 0.020 1.765 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +BF4 BE F1 SING N N 1 1.55 0.02 1.55 0.02 +BF4 BE F2 SING N N 2 1.55 0.02 1.55 0.02 +BF4 BE F3 SING N N 3 1.55 0.02 1.55 0.02 +BF4 BE F4 SING N N 4 1.55 0.02 1.55 0.02 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +BF4 SMILES ACDLabs 10.04 F[Be-2](F)(F)F +BF4 SMILES_CANONICAL CACTVS 3.341 F[Be--](F)(F)F +BF4 SMILES CACTVS 3.341 F[Be--](F)(F)F +BF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-2](F)(F)(F)F" +BF4 SMILES "OpenEye OEToolkits" 1.5.0 "[Be-2](F)(F)(F)F" +BF4 InChI InChI 1.03 InChI=1S/Be.4FH/h;4*1H/q+2;;;;/p-4 +BF4 InChIKey InChI 1.03 UUMYFIKVCFICLB-UHFFFAOYSA-J + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +BF4 "SYSTEMATIC NAME" ACDLabs 10.04 tetrafluoroberyllate(2-) +BF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrafluoroberyllium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +BF4 'Create component' 2002-03-20 RCSB +BF4 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +BF4 BE Be -0.001 -0.220 1 +BF4 F1 F 0.753 1.077 2 +BF4 F2 F -0.747 1.081 3 +BF4 F3 F 1.296 -0.973 4 +BF4 F4 F -1.302 -0.966 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +BF4 BE F1 SINGLE NONE 1 +BF4 BE F2 SINGLE NONE 2 +BF4 BE F3 SINGLE NONE 3 +BF4 BE F4 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id BF4 +_pdbe_chem_comp_rdkit_properties.exactmw 85.007 +_pdbe_chem_comp_rdkit_properties.amw 85.004 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 26.716 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.300 +_pdbe_chem_comp_rdkit_properties.CrippenMR 10.186 +_pdbe_chem_comp_rdkit_properties.chi0v 2.219 +_pdbe_chem_comp_rdkit_properties.chi1v 1.069 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.219 +_pdbe_chem_comp_rdkit_properties.chi1n 1.069 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.111 +_pdbe_chem_comp_rdkit_properties.kappa1 4.889 +_pdbe_chem_comp_rdkit_properties.kappa2 0.936 +_pdbe_chem_comp_rdkit_properties.kappa3 1122.637 +_pdbe_chem_comp_rdkit_properties.Phi 0.915 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +BF4 UniChem PDBe BF4 +BF4 UniChem ChEBI 30497 +BF4 UniChem PubChem 3465632 +BF4 UniChem PubChem 5834288 +BF4 UniChem Nikkaji J605.514A + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +BF4 BE -0.000 -0.000 0.000 ETKDGv3 1 +BF4 F1 1.383 -0.867 0.370 ETKDGv3 2 +BF4 F2 -1.084 -0.994 -0.799 ETKDGv3 3 +BF4 F3 0.399 1.295 -0.983 ETKDGv3 4 +BF4 F4 -0.698 0.566 1.412 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +217,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BF4 F4 BE F1 120.000 3.000 -BF4 F4 BE F2 120.000 3.000 -BF4 F4 BE F3 120.000 3.000 -BF4 F1 BE F2 120.000 3.000 -BF4 F1 BE F3 120.000 3.000 -BF4 F2 BE F3 120.000 3.000 +BF4 F1 BE F2 109.451 1.902 +BF4 F1 BE F4 109.451 1.902 +BF4 F1 BE F3 109.451 1.902 +BF4 F2 BE F4 109.451 1.902 +BF4 F2 BE F3 109.451 1.902 +BF4 F4 BE F3 109.451 1.902 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BF4 chir_01 BE F4 F1 F2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BF4 servalcat 0.4.62 'optimization tool' diff --git a/b/BF8.cif b/b/BF8.cif new file mode 100644 index 0000000000..4a8e91a639 --- /dev/null +++ b/b/BF8.cif @@ -0,0 +1,282 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BF8 BF8 bf8 NON-POLYMER 1 1 '.' + +data_comp_BF8 +_chem_comp.id BF8 +_chem_comp.name "FE(4)-NI(1)-S(5) CLUSTER with Oxygen" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 Ni O S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2017-09-29 +_chem_comp.pdbx_modified_date 2017-12-29 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 426.333 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code BF8 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 6ELQ +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +BF8 O O1 O O 0 1 N N N N N N 26.498 140.046 35.856 O BF8 1 +BF8 S1 S1 S S 0 1 N N N N N N 25.366 136.317 37.765 S1 BF8 2 +BF8 S2 S2 S S 0 1 N N N N N N 21.848 136.844 37.289 S2 BF8 3 +BF8 S3 S3 S S 0 1 N N N N N N 23.811 139.450 38.556 S3 BF8 4 +BF8 S4 S4 S S 0 1 N N N N N N 24.462 138.205 35.034 S4 BF8 5 +BF8 FE1 FE1 FE FE 0 0 N N N N N N 22.968 138.667 36.706 FE1 BF8 6 +BF8 FE3 FE2 FE FE 0 0 N N N N N N 23.765 136.452 36.229 FE3 BF8 7 +BF8 FE4 FE3 FE FE 0 0 N N N N N N 23.583 137.185 38.663 FE4 BF8 8 +BF8 FE5 FE4 FE FE 0 0 N N N N N N 25.780 139.970 37.770 FE5 BF8 9 +BF8 NI NI1 NI NI 0 0 N N N N N N 26.207 137.466 35.817 NI BF8 10 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +BF8 O FE5 SING N N 1 2.0 0.09 2.0 0.09 +BF8 S1 FE3 SING N N 2 2.27 0.04 2.27 0.04 +BF8 S1 FE4 SING N N 3 2.28 0.04 2.28 0.04 +BF8 S2 FE1 SING N N 4 2.27 0.04 2.27 0.04 +BF8 S2 FE3 SING N N 5 2.28 0.04 2.28 0.04 +BF8 S2 FE4 SING N N 6 2.27 0.04 2.27 0.04 +BF8 S3 FE1 SING N N 7 2.28 0.04 2.28 0.04 +BF8 S3 FE4 SING N N 8 2.28 0.04 2.28 0.04 +BF8 S3 FE5 SING N N 9 2.33 0.04 2.33 0.04 +BF8 S4 FE1 SING N N 10 2.28 0.04 2.28 0.04 +BF8 S4 FE3 SING N N 11 2.28 0.04 2.28 0.04 +BF8 S4 NI SING N N 12 2.15 0.05 2.15 0.05 +BF8 NI S1 SING N N 13 2.15 0.05 2.15 0.05 +BF8 O NI SING N N 14 2.07 0.05 2.07 0.05 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +BF8 InChI InChI 1.03 InChI=1S/4Fe.Ni.O.4S +BF8 InChIKey InChI 1.03 DGNZLMZPCMYVGP-UHFFFAOYSA-N +BF8 SMILES_CANONICAL CACTVS 3.385 O1[Fe]S[Fe]S[Fe]S[Fe]S[Ni]1 +BF8 SMILES CACTVS 3.385 O1[Fe]S[Fe]S[Fe]S[Fe]S[Ni]1 +BF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni]51 +BF8 SMILES "OpenEye OEToolkits" 2.0.6 O1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni]51 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +BF8 'Create component' 2017-09-29 EBI +BF8 'Initial release' 2018-01-03 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +BF8 O O -1.884 -1.070 1 +BF8 S1 S 0.419 -1.645 2 +BF8 S2 S 1.542 1.030 3 +BF8 S3 S -0.496 1.256 4 +BF8 S4 S 0.476 -0.362 5 +BF8 FE1 Fe 0.184 1.686 6 +BF8 FE3 Fe 1.669 -0.799 7 +BF8 FE4 Fe 0.416 0.423 8 +BF8 FE5 Fe -2.014 0.792 9 +BF8 NI Ni -0.314 -1.311 10 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +BF8 O FE5 SINGLE NONE 1 +BF8 S1 FE3 SINGLE NONE 2 +BF8 S1 FE4 SINGLE NONE 3 +BF8 S2 FE1 SINGLE BEGINWEDGE 4 +BF8 S2 FE3 SINGLE NONE 5 +BF8 S2 FE4 SINGLE NONE 6 +BF8 S3 FE1 SINGLE NONE 7 +BF8 S3 FE4 SINGLE NONE 8 +BF8 S3 FE5 SINGLE BEGINWEDGE 9 +BF8 S4 FE1 SINGLE NONE 10 +BF8 S4 FE3 SINGLE NONE 11 +BF8 S4 NI SINGLE NONE 12 +BF8 NI S1 SINGLE NONE 13 +BF8 O NI SINGLE NONE 14 + +_pdbe_chem_comp_substructure.comp_id BF8 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe][S@]2[Fe]3[S]4[Fe]5[S]([Fe]2[S@@]53)[Ni]14' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.Ni.O.4S +_pdbe_chem_comp_substructure.substructure_inchikeys DGNZLMZPCMYVGP-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +BF8 O S1 1 +BF8 S1 S1 1 +BF8 S2 S1 1 +BF8 S3 S1 1 +BF8 S4 S1 1 +BF8 FE1 S1 1 +BF8 FE3 S1 1 +BF8 FE4 S1 1 +BF8 FE5 S1 1 +BF8 NI S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id BF8 +_pdbe_chem_comp_rdkit_properties.exactmw 425.558 +_pdbe_chem_comp_rdkit_properties.amw 426.340 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 82.908 +_pdbe_chem_comp_rdkit_properties.tpsa 9.230 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.512 +_pdbe_chem_comp_rdkit_properties.CrippenMR 31.449 +_pdbe_chem_comp_rdkit_properties.chi0v 12.442 +_pdbe_chem_comp_rdkit_properties.chi1v 22.175 +_pdbe_chem_comp_rdkit_properties.chi2v 132.239 +_pdbe_chem_comp_rdkit_properties.chi3v 132.239 +_pdbe_chem_comp_rdkit_properties.chi4v 269.140 +_pdbe_chem_comp_rdkit_properties.chi0n 3.772 +_pdbe_chem_comp_rdkit_properties.chi1n 1.975 +_pdbe_chem_comp_rdkit_properties.chi2n 0.979 +_pdbe_chem_comp_rdkit_properties.chi3n 0.979 +_pdbe_chem_comp_rdkit_properties.chi4n 0.652 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.931 +_pdbe_chem_comp_rdkit_properties.kappa1 7.245 +_pdbe_chem_comp_rdkit_properties.kappa2 2.055 +_pdbe_chem_comp_rdkit_properties.kappa3 0.509 +_pdbe_chem_comp_rdkit_properties.Phi 1.489 + +_pdbe_chem_comp_external_mappings.comp_id BF8 +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id BF8 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +BF8 O 2.439 0.046 -0.236 ETKDGv3 1 +BF8 S1 0.831 0.786 1.481 ETKDGv3 2 +BF8 S2 -1.281 0.222 0.265 ETKDGv3 3 +BF8 S3 0.346 -1.601 -0.526 ETKDGv3 4 +BF8 S4 0.553 1.377 -1.225 ETKDGv3 5 +BF8 FE1 -1.453 -0.683 -1.369 ETKDGv3 6 +BF8 FE3 -1.484 1.699 -0.045 ETKDGv3 7 +BF8 FE4 -1.695 -0.589 1.311 ETKDGv3 8 +BF8 FE5 0.822 -2.133 0.130 ETKDGv3 9 +BF8 NI 0.921 0.876 0.214 ETKDGv3 10 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BF8 S4 FE1 S2 109.495 7.609 +BF8 S4 FE1 S3 109.495 7.609 +BF8 S2 FE1 S3 109.495 7.609 +BF8 S4 FE3 S1 109.495 7.609 +BF8 S4 FE3 S2 109.495 7.609 +BF8 S1 FE3 S2 109.495 7.609 +BF8 S1 FE4 S2 109.495 7.609 +BF8 S1 FE4 S3 109.495 7.609 +BF8 S2 FE4 S3 109.495 7.609 +BF8 S3 FE5 O 120.001 5.0 +BF8 S4 NI O 101.535 5.0 +BF8 S4 NI S1 101.535 5.0 +BF8 O NI S1 101.532 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BF8 servalcat 0.4.62 'optimization tool' diff --git a/b/BFD.cif b/b/BFD.cif index 245cae6d16..b7647b21e6 100644 --- a/b/BFD.cif +++ b/b/BFD.cif @@ -7,66 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BFD BFD "ASPARTATE BERYLLIUM TRIFLUORIDE" peptide 19 13 . +BFD BFD "ASPARTATE BERYLLIUM TRIFLUORIDE" peptide 18 12 . data_comp_BFD + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BFD N N NT3 1 60.652 15.977 43.565 -BFD CA C CH1 0 60.384 15.714 45.010 -BFD C C C 0 59.450 16.803 45.560 -BFD O O O 0 59.770 17.998 45.354 -BFD CB C CH2 0 61.672 15.599 45.817 -BFD CG C C 0 61.515 15.061 47.213 -BFD OD1 O O 0 61.333 13.738 47.226 -BFD OD2 O O 0 61.548 15.733 48.213 -BFD OXT O OC -1 58.430 16.420 46.176 -BFD BE BE BE -2 59.994 13.096 47.898 -BFD F1 F F 0 60.043 11.562 47.775 -BFD F2 F F 0 59.926 13.490 49.385 -BFD F3 F F 0 58.747 13.629 47.167 -BFD H H H 0 61.127 16.737 43.454 -BFD H2 H H 0 59.872 16.064 43.120 -BFD H3 H H 0 61.106 15.291 43.195 -BFD HA H H 0 59.922 14.847 45.078 -BFD HB2 H H 0 62.081 16.487 45.868 -BFD HB3 H H 0 62.289 15.017 45.326 +BFD BE BE BE BE 4.00 60.421 12.602 48.072 +BFD N N N NT3 1 60.376 15.800 43.476 +BFD CA CA C CH1 0 60.335 15.660 44.962 +BFD C C C C 0 59.849 16.979 45.581 +BFD O O O O 0 60.412 18.036 45.208 +BFD CB CB C CH2 0 61.676 15.205 45.528 +BFD CG CG C C 0 61.713 14.956 47.031 +BFD OD1 OD1 O OC -1 61.169 13.920 47.470 +BFD OD2 OD2 O O 0 62.285 15.801 47.751 +BFD OXT OXT O OC -1 58.922 16.906 46.418 +BFD F1 F1 F F -1 60.877 11.345 47.289 +BFD F2 F2 F F -1 60.788 12.440 49.570 +BFD F3 F3 F F -1 58.887 12.770 47.932 +BFD H H H H 0 60.642 15.034 43.081 +BFD H2 H2 H H 0 60.936 16.465 43.233 +BFD H3 H3 H H 0 59.551 16.000 43.171 +BFD HA HA H H 0 59.681 14.958 45.180 +BFD HB2 HB2 H H 0 62.350 15.883 45.312 +BFD HB3 HB3 H H 0 61.935 14.373 45.079 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BFD N N(CCCH)(H)3 +BFD CA C(CCHH)(NH3)(COO)(H) +BFD C C(CCHN)(O)2 +BFD O O(CCO) +BFD CB C(CCHN)(COO)(H)2 +BFD CG C(CCHH)(O)2 +BFD OD1 O(CCO) +BFD OD2 O(CCO) +BFD OXT O(CCO) +BFD F1 F +BFD F2 F +BFD F3 F +BFD H H(NCHH) +BFD H2 H(NCHH) +BFD H3 H(NCHH) +BFD HA H(CCCN) +BFD HB2 H(CCCH) +BFD HB3 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd +BFD OD1 BE SING n 1.63 0.03 1.63 0.03 +BFD BE F1 SING n 1.55 0.03 1.55 0.03 +BFD BE F2 SING n 1.55 0.03 1.55 0.03 +BFD BE F3 SING n 1.55 0.03 1.55 0.03 BFD N CA SINGLE n 1.490 0.0100 1.490 0.0100 BFD CA C SINGLE n 1.533 0.0100 1.533 0.0100 BFD CA CB SINGLE n 1.521 0.0100 1.521 0.0100 BFD C O DOUBLE n 1.251 0.0183 1.251 0.0183 BFD C OXT SINGLE n 1.251 0.0183 1.251 0.0183 -BFD CB CG SINGLE n 1.502 0.0144 1.502 0.0144 -BFD CG OD1 SINGLE n 1.333 0.0200 1.333 0.0200 -BFD CG OD2 DOUBLE n 1.205 0.0181 1.205 0.0181 -BFD OD1 BE SINGLE n 1.630 0.0250 1.630 0.0250 -BFD BE F1 SINGLE n 1.540 0.0199 1.540 0.0199 -BFD BE F2 SINGLE n 1.540 0.0199 1.540 0.0199 -BFD BE F3 SINGLE n 1.540 0.0199 1.540 0.0199 -BFD N H SINGLE n 1.036 0.0160 0.902 0.0102 -BFD N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -BFD N H3 SINGLE n 1.036 0.0160 0.902 0.0102 -BFD CA HA SINGLE n 1.089 0.0100 0.984 0.0200 -BFD CB HB2 SINGLE n 1.089 0.0100 0.980 0.0165 -BFD CB HB3 SINGLE n 1.089 0.0100 0.980 0.0165 +BFD CB CG SINGLE n 1.522 0.0100 1.522 0.0100 +BFD CG OD1 SINGLE n 1.249 0.0161 1.249 0.0161 +BFD CG OD2 DOUBLE n 1.249 0.0161 1.249 0.0161 +BFD N H SINGLE n 1.018 0.0520 0.902 0.0102 +BFD N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +BFD N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +BFD CA HA SINGLE n 1.092 0.0100 0.984 0.0200 +BFD CB HB2 SINGLE n 1.092 0.0100 0.980 0.0165 +BFD CB HB3 SINGLE n 1.092 0.0100 0.980 0.0165 loop_ _chem_comp_angle.comp_id @@ -75,6 +100,7 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +BFD BE OD1 CG 180.00 5.0 BFD CA N H 109.990 3.00 BFD CA N H2 109.990 3.00 BFD CA N H3 109.990 3.00 @@ -90,22 +116,21 @@ BFD CB CA HA 108.472 2.65 BFD CA C O 117.148 1.60 BFD CA C OXT 117.148 1.60 BFD O C OXT 125.704 1.50 -BFD CA CB CG 113.683 3.00 +BFD CA CB CG 115.436 1.50 BFD CA CB HB2 108.799 3.00 BFD CA CB HB3 108.799 3.00 -BFD CG CB HB2 108.759 1.50 -BFD CG CB HB3 108.759 1.50 +BFD CG CB HB2 108.242 2.79 +BFD CG CB HB3 108.242 2.79 BFD HB2 CB HB3 107.976 2.66 -BFD CB CG OD1 111.572 3.00 -BFD CB CG OD2 124.713 1.50 -BFD OD1 CG OD2 123.715 3.00 -BFD CG OD1 BE 120.000 3.00 -BFD OD1 BE F1 109.471 1.94 -BFD OD1 BE F2 109.471 1.94 -BFD OD1 BE F3 109.471 1.94 -BFD F1 BE F2 109.471 1.94 -BFD F1 BE F3 109.471 1.94 -BFD F2 BE F3 109.471 1.94 +BFD CB CG OD1 117.985 1.50 +BFD CB CG OD2 117.985 1.50 +BFD OD1 CG OD2 124.031 1.82 +BFD OD1 BE F1 109.471 5.0 +BFD OD1 BE F2 109.471 5.0 +BFD OD1 BE F3 109.471 5.0 +BFD F1 BE F2 109.471 5.0 +BFD F1 BE F3 109.471 5.0 +BFD F2 BE F3 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -117,12 +142,10 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BFD chi1 N CA CB CG 180.000 10.0 3 -BFD chi2 CA CB CG OD1 60.000 10.0 6 -BFD sp3_sp3_1 C CA N H 180.000 10.0 3 -BFD sp3_sp3_19 F1 BE OD1 CG 180.000 10.0 3 -BFD other_tor_1 CB CG OD1 BE 180.000 10.0 2 -BFD sp2_sp3_1 O C CA N 0.000 10.0 6 +BFD chi1 N CA CB CG -60.000 10.0 3 +BFD chi2 CA CB CG OD1 180.000 20.0 6 +BFD sp3_sp3_1 C CA N H 180.000 10.0 3 +BFD sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -132,8 +155,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BFD chir_1 CA N C CB positive -BFD chir_2 BE F1 F2 F3 both +BFD chir_1 CA N C CB positive loop_ _chem_comp_plane_atom.comp_id @@ -150,25 +172,18 @@ BFD plan-2 OD1 0.020 BFD plan-2 OD2 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -BFD SMILES ACDLabs 10.04 "O=C(O[Be-2](F)(F)F)CC(N)C(=O)O" -BFD SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)O[Be--](F)(F)F)C(O)=O" -BFD SMILES CACTVS 3.341 "N[CH](CC(=O)O[Be--](F)(F)F)C(O)=O" -BFD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-2](OC(=O)C[C@@H](C(=O)O)N)(F)(F)F" -BFD SMILES "OpenEye OEToolkits" 1.5.0 "[Be-2](OC(=O)CC(C(=O)O)N)(F)(F)F" -BFD InChI InChI 1.03 "InChI=1S/C4H7NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2H,1,5H2,(H,6,7)(H,8,9);;3*1H/q;+2;;;/p-4/t2-;;;;/m0..../s1" -BFD InChIKey InChI 1.03 AHUXVQYBCVIJSZ-AIDJSRAFSA-J +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BFD acedrg 287 "dictionary generator" +BFD acedrg_database 12 "data source" +BFD rdkit 2019.09.1 "Chemoinformatics tool" +BFD servalcat 0.4.62 'optimization tool' loop_ _pdbx_chem_comp_description_generator.comp_id _pdbx_chem_comp_description_generator.program_name _pdbx_chem_comp_description_generator.program_version _pdbx_chem_comp_description_generator.descriptor -BFD acedrg 269 "dictionary generator" -BFD acedrg_database 12 "data source" -BFD rdkit 2019.09.1 "Chemoinformatics tool" -BFD servalcat 0.3.9 'optimization tool' +BFD servalcat 0.4.62 'optimization tool' diff --git a/b/BJ5.cif b/b/BJ5.cif new file mode 100644 index 0000000000..6ab4a6a0e7 --- /dev/null +++ b/b/BJ5.cif @@ -0,0 +1,588 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BJ5 BJ5 "desferrioxamine B" NON-POLYMER 84 39 . + +data_comp_BJ5 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BJ5 FE FE FE FE 3.00 1.879 0.081 -24.125 +BJ5 O11 O11 O OC -1 1.273 -1.424 -25.362 +BJ5 O12 O12 O O 0 1.536 1.252 -25.820 +BJ5 O21 O21 O OC -1 2.271 1.652 -22.953 +BJ5 O22 O22 O O 0 -0.065 0.508 -23.660 +BJ5 O31 O31 O OC -1 2.220 -1.116 -22.446 +BJ5 O32 O32 O O 0 3.918 -0.277 -24.466 +BJ5 N11 N11 N NH0 0 0.597 -0.708 -26.218 +BJ5 C11 C11 C C 0 1.098 0.470 -26.641 +BJ5 C12 C12 C CH2 0 1.153 0.751 -28.131 +BJ5 C13 C13 C CH2 0 1.975 1.951 -28.543 +BJ5 C14 C14 C C 0 1.340 3.285 -28.209 +BJ5 O13 O13 O O 0 0.463 3.763 -28.944 +BJ5 N12 N12 N NH1 0 1.781 3.933 -27.116 +BJ5 C15 C15 C CH2 0 1.474 5.296 -26.688 +BJ5 C16 C16 C CH2 0 0.315 5.406 -25.682 +BJ5 C18 C18 C CH2 0 1.359 4.449 -23.488 +BJ5 C17 C17 C CH2 0 0.234 4.408 -24.525 +BJ5 C19 C19 C CH2 0 1.160 3.512 -22.287 +BJ5 N21 N21 N NH0 0 1.088 2.090 -22.634 +BJ5 C21 C21 C C 0 0.018 1.270 -22.720 +BJ5 C22 C22 C CH2 0 -1.041 1.248 -21.638 +BJ5 C23 C23 C CH2 0 -0.601 0.587 -20.354 +BJ5 C24 C24 C C 0 0.258 1.449 -19.449 +BJ5 O23 O23 O O 0 -0.120 2.583 -19.106 +BJ5 N22 N22 N NH1 0 1.451 0.961 -19.064 +BJ5 C25 C25 C CH2 0 2.558 1.722 -18.486 +BJ5 C26 C26 C CH2 0 3.944 1.128 -18.786 +BJ5 C27 C27 C CH2 0 4.358 1.073 -20.260 +BJ5 C28 C28 C CH2 0 5.049 -0.201 -20.754 +BJ5 C29 C29 C CH2 0 4.105 -1.356 -21.155 +BJ5 N31 N31 N NH0 0 3.516 -1.230 -22.492 +BJ5 C31 C31 C C 0 4.154 -1.191 -23.678 +BJ5 C32 C32 C CH3 0 5.095 -2.318 -24.052 +BJ5 C39 C39 C CH2 0 -0.739 -1.242 -26.512 +BJ5 C40 C40 C CH2 0 -0.879 -2.776 -26.634 +BJ5 C41 C41 C CH2 0 0.007 -3.443 -27.692 +BJ5 C42 C42 C CH2 0 0.598 -4.815 -27.341 +BJ5 C43 C43 C CH2 0 1.856 -4.782 -26.484 +BJ5 N44 N44 N N32 0 1.626 -4.728 -25.033 +BJ5 H2 H2 H H 0 1.514 -0.038 -28.582 +BJ5 H3 H3 H H 0 0.241 0.880 -28.458 +BJ5 H4 H4 H H 0 2.851 1.894 -28.112 +BJ5 H5 H5 H H 0 2.121 1.909 -29.509 +BJ5 H6 H6 H H 0 2.352 3.521 -26.593 +BJ5 H7 H7 H H 0 1.256 5.834 -27.476 +BJ5 H8 H8 H H 0 2.275 5.684 -26.280 +BJ5 H9 H9 H H 0 -0.528 5.343 -26.182 +BJ5 H10 H10 H H 0 0.333 6.308 -25.294 +BJ5 H11 H11 H H 0 1.448 5.367 -23.151 +BJ5 H12 H12 H H 0 2.205 4.210 -23.926 +BJ5 H13 H13 H H 0 0.196 3.502 -24.902 +BJ5 H14 H14 H H 0 -0.619 4.554 -24.059 +BJ5 H15 H15 H H 0 0.354 3.774 -21.831 +BJ5 H16 H16 H H 0 1.895 3.647 -21.675 +BJ5 H18 H18 H H 0 -1.823 0.769 -21.978 +BJ5 H19 H19 H H 0 -1.326 2.162 -21.443 +BJ5 H20 H20 H H 0 -0.111 -0.229 -20.581 +BJ5 H21 H21 H H 0 -1.399 0.318 -19.857 +BJ5 H22 H22 H H 0 1.610 0.109 -19.206 +BJ5 H23 H23 H H 0 2.438 1.768 -17.516 +BJ5 H24 H24 H H 0 2.529 2.638 -18.832 +BJ5 H25 H25 H H 0 4.617 1.657 -18.305 +BJ5 H26 H26 H H 0 3.978 0.221 -18.409 +BJ5 H27 H27 H H 0 3.565 1.226 -20.814 +BJ5 H28 H28 H H 0 4.962 1.828 -20.431 +BJ5 H29 H29 H H 0 5.604 0.028 -21.530 +BJ5 H30 H30 H H 0 5.655 -0.530 -20.053 +BJ5 H31 H31 H H 0 4.604 -2.180 -21.108 +BJ5 H32 H32 H H 0 3.395 -1.414 -20.499 +BJ5 H34 H34 H H 0 5.328 -2.246 -24.989 +BJ5 H35 H35 H H 0 4.662 -3.169 -23.889 +BJ5 H36 H36 H H 0 5.901 -2.258 -23.516 +BJ5 H37 H37 H H 0 -1.337 -0.951 -25.814 +BJ5 H38 H38 H H 0 -1.058 -0.856 -27.335 +BJ5 H39 H39 H H 0 -0.698 -3.171 -25.753 +BJ5 H40 H40 H H 0 -1.816 -2.978 -26.850 +BJ5 H41 H41 H H 0 -0.528 -3.547 -28.509 +BJ5 H42 H42 H H 0 0.746 -2.836 -27.922 +BJ5 H43 H43 H H 0 -0.084 -5.348 -26.875 +BJ5 H44 H44 H H 0 0.806 -5.283 -28.178 +BJ5 H45 H45 H H 0 2.431 -4.022 -26.732 +BJ5 H46 H46 H H 0 2.373 -5.597 -26.668 +BJ5 H47 H47 H H 0 2.394 -4.846 -24.618 +BJ5 H48 H48 H H 0 1.329 -3.930 -24.808 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BJ5 O11 O(NCC) +BJ5 O12 O(CCN) +BJ5 O21 O(NCC) +BJ5 O22 O(CCN) +BJ5 O31 O(NCC) +BJ5 O32 O(CCN) +BJ5 N11 N(CCHH)(CCO)(O) +BJ5 C11 C(CCHH)(NCO)(O) +BJ5 C12 C(CCHH)(CNO)(H)2 +BJ5 C13 C(CCHH)(CNO)(H)2 +BJ5 C14 C(CCHH)(NCH)(O) +BJ5 O13 O(CCN) +BJ5 N12 N(CCHH)(CCO)(H) +BJ5 C15 C(CCHH)(NCH)(H)2 +BJ5 C16 C(CCHH)(CHHN)(H)2 +BJ5 C18 C(CCHH)(CHHN)(H)2 +BJ5 C17 C(CCHH)2(H)2 +BJ5 C19 C(CCHH)(NCO)(H)2 +BJ5 N21 N(CCHH)(CCO)(O) +BJ5 C21 C(CCHH)(NCO)(O) +BJ5 C22 C(CCHH)(CNO)(H)2 +BJ5 C23 C(CCHH)(CNO)(H)2 +BJ5 C24 C(CCHH)(NCH)(O) +BJ5 O23 O(CCN) +BJ5 N22 N(CCHH)(CCO)(H) +BJ5 C25 C(CCHH)(NCH)(H)2 +BJ5 C26 C(CCHH)(CHHN)(H)2 +BJ5 C27 C(CCHH)2(H)2 +BJ5 C28 C(CCHH)(CHHN)(H)2 +BJ5 C29 C(CCHH)(NCO)(H)2 +BJ5 N31 N(CCHH)(CCO)(O) +BJ5 C31 C(CH3)(NCO)(O) +BJ5 C32 C(CNO)(H)3 +BJ5 C39 C(CCHH)(NCO)(H)2 +BJ5 C40 C(CCHH)(CHHN)(H)2 +BJ5 C41 C(CCHH)2(H)2 +BJ5 C42 C(CCHH)(CHHN)(H)2 +BJ5 C43 C(CCHH)(NHH)(H)2 +BJ5 N44 N(CCHH)(H)2 +BJ5 H2 H(CCCH) +BJ5 H3 H(CCCH) +BJ5 H4 H(CCCH) +BJ5 H5 H(CCCH) +BJ5 H6 H(NCC) +BJ5 H7 H(CCHN) +BJ5 H8 H(CCHN) +BJ5 H9 H(CCCH) +BJ5 H10 H(CCCH) +BJ5 H11 H(CCCH) +BJ5 H12 H(CCCH) +BJ5 H13 H(CCCH) +BJ5 H14 H(CCCH) +BJ5 H15 H(CCHN) +BJ5 H16 H(CCHN) +BJ5 H18 H(CCCH) +BJ5 H19 H(CCCH) +BJ5 H20 H(CCCH) +BJ5 H21 H(CCCH) +BJ5 H22 H(NCC) +BJ5 H23 H(CCHN) +BJ5 H24 H(CCHN) +BJ5 H25 H(CCCH) +BJ5 H26 H(CCCH) +BJ5 H27 H(CCCH) +BJ5 H28 H(CCCH) +BJ5 H29 H(CCCH) +BJ5 H30 H(CCCH) +BJ5 H31 H(CCHN) +BJ5 H32 H(CCHN) +BJ5 H34 H(CCHH) +BJ5 H35 H(CCHH) +BJ5 H36 H(CCHH) +BJ5 H37 H(CCHN) +BJ5 H38 H(CCHN) +BJ5 H39 H(CCCH) +BJ5 H40 H(CCCH) +BJ5 H41 H(CCCH) +BJ5 H42 H(CCCH) +BJ5 H43 H(CCCH) +BJ5 H44 H(CCCH) +BJ5 H45 H(CCHN) +BJ5 H46 H(CCHN) +BJ5 H47 H(NCH) +BJ5 H48 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BJ5 O12 FE SING n 2.04 0.08 2.04 0.08 +BJ5 O32 FE SING n 2.04 0.08 2.04 0.08 +BJ5 O11 FE SING n 2.04 0.08 2.04 0.08 +BJ5 FE O21 SING n 2.04 0.08 2.04 0.08 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108.421 1.50 +BJ5 O21 N21 C19 114.858 2.93 +BJ5 O21 N21 C21 122.663 1.50 +BJ5 C19 N21 C21 122.479 3.00 +BJ5 O22 C21 N21 122.427 1.73 +BJ5 O22 C21 C22 122.052 1.50 +BJ5 N21 C21 C22 115.521 2.25 +BJ5 C21 C22 C23 112.367 2.10 +BJ5 C21 C22 H18 109.087 1.50 +BJ5 C21 C22 H19 109.087 1.50 +BJ5 C23 C22 H18 108.920 1.50 +BJ5 C23 C22 H19 108.920 1.50 +BJ5 H18 C22 H19 107.827 1.56 +BJ5 C22 C23 C24 113.572 2.35 +BJ5 C22 C23 H20 108.920 1.50 +BJ5 C22 C23 H21 108.920 1.50 +BJ5 C24 C23 H20 108.933 1.50 +BJ5 C24 C23 H21 108.933 1.50 +BJ5 H20 C23 H21 107.827 1.56 +BJ5 C23 C24 N22 116.724 2.00 +BJ5 C23 C24 O23 121.605 1.50 +BJ5 N22 C24 O23 121.672 1.50 +BJ5 C24 N22 C25 124.354 3.00 +BJ5 C24 N22 H22 117.506 3.00 +BJ5 C25 N22 H22 118.140 3.00 +BJ5 N22 C25 C26 112.594 1.78 +BJ5 N22 C25 H23 108.989 1.50 +BJ5 N22 C25 H24 108.989 1.50 +BJ5 C26 C25 H23 109.172 2.35 +BJ5 C26 C25 H24 109.172 2.35 +BJ5 H23 C25 H24 107.932 1.94 +BJ5 C27 C26 C25 113.186 3.00 +BJ5 C27 C26 H25 108.993 1.92 +BJ5 C27 C26 H26 108.993 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C40 C39 N11 112.266 2.83 +BJ5 C40 C39 H37 109.148 1.50 +BJ5 C40 C39 H38 109.148 1.50 +BJ5 N11 C39 H37 109.678 1.50 +BJ5 N11 C39 H38 109.678 1.50 +BJ5 H37 C39 H38 108.421 1.50 +BJ5 C41 C40 C39 113.694 1.50 +BJ5 C41 C40 H39 108.993 1.92 +BJ5 C41 C40 H40 108.993 1.92 +BJ5 C39 C40 H39 108.518 1.50 +BJ5 C39 C40 H40 108.518 1.50 +BJ5 H39 C40 H40 107.958 2.23 +BJ5 C42 C41 C40 113.616 3.00 +BJ5 C42 C41 H41 108.819 1.50 +BJ5 C42 C41 H42 108.819 1.50 +BJ5 C40 C41 H41 108.819 1.50 +BJ5 C40 C41 H42 108.819 1.50 +BJ5 H41 C41 H42 107.566 1.82 +BJ5 C43 C42 C41 113.406 1.50 +BJ5 C43 C42 H43 108.846 1.54 +BJ5 C43 C42 H44 108.846 1.54 +BJ5 C41 C42 H43 108.993 1.92 +BJ5 C41 C42 H44 108.993 1.92 +BJ5 H43 C42 H44 107.958 2.23 +BJ5 C42 C43 N44 114.066 3.00 +BJ5 C42 C43 H45 109.277 3.00 +BJ5 C42 C43 H46 109.277 3.00 +BJ5 N44 C43 H45 108.448 3.00 +BJ5 N44 C43 H46 108.448 3.00 +BJ5 H45 C43 H46 107.705 3.00 +BJ5 C43 N44 H47 109.340 3.00 +BJ5 C43 N44 H48 109.340 3.00 +BJ5 H47 N44 H48 108.079 3.00 +BJ5 O12 FE O11 90.016 6.122 +BJ5 O12 FE O31 180.0 10.177 +BJ5 O12 FE O32 90.016 6.122 +BJ5 O12 FE O21 90.016 6.122 +BJ5 O12 FE O22 90.016 6.122 +BJ5 O11 FE O31 90.016 6.122 +BJ5 O11 FE O32 90.016 6.122 +BJ5 O11 FE O21 180.0 10.177 +BJ5 O11 FE O22 90.016 6.122 +BJ5 O31 FE O32 90.016 6.122 +BJ5 O31 FE O21 90.016 6.122 +BJ5 O31 FE O22 90.016 6.122 +BJ5 O32 FE O21 90.016 6.122 +BJ5 O32 FE O22 180.0 10.177 +BJ5 O21 FE O22 90.016 6.122 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BJ5 sp2_sp2_1 C13 C14 N12 C15 180.000 5.0 2 +BJ5 sp2_sp2_4 O13 C14 N12 H6 180.000 5.0 2 +BJ5 sp2_sp3_14 C14 N12 C15 C16 120.000 20.0 6 +BJ5 sp3_sp3_34 N12 C15 C16 C17 180.000 10.0 3 +BJ5 sp3_sp3_52 C15 C16 C17 C18 180.000 10.0 3 +BJ5 sp3_sp3_70 C16 C17 C18 C19 180.000 10.0 3 +BJ5 sp3_sp3_79 C17 C18 C19 N21 180.000 10.0 3 +BJ5 sp2_sp3_32 O21 N21 C19 C18 120.000 20.0 6 +BJ5 sp2_sp2_13 C22 C21 N21 C19 180.000 5.0 2 +BJ5 sp2_sp2_16 O22 C21 N21 O21 180.000 5.0 2 +BJ5 sp2_sp3_38 O22 C21 C22 C23 120.000 20.0 6 +BJ5 sp3_sp3_88 C21 C22 C23 C24 180.000 10.0 3 +BJ5 sp2_sp3_50 N22 C24 C23 C22 120.000 20.0 6 +BJ5 sp2_sp2_17 C23 C24 N22 C25 180.000 5.0 2 +BJ5 sp2_sp2_20 O23 C24 N22 H22 180.000 5.0 2 +BJ5 sp2_sp3_56 C24 N22 C25 C26 120.000 20.0 6 +BJ5 sp3_sp3_124 N22 C25 C26 C27 180.000 10.0 3 +BJ5 sp3_sp3_115 C25 C26 C27 C28 180.000 10.0 3 +BJ5 sp3_sp3_106 C26 C27 C28 C29 180.000 10.0 3 +BJ5 sp3_sp3_97 C27 C28 C29 N31 180.000 10.0 3 +BJ5 sp2_sp3_44 C31 N31 C29 C28 120.000 20.0 6 +BJ5 sp2_sp2_9 C32 C31 N31 C29 180.000 5.0 2 +BJ5 sp2_sp2_12 O32 C31 N31 O31 180.000 5.0 2 +BJ5 sp2_sp3_25 O32 C31 C32 H34 0.000 20.0 6 +BJ5 sp3_sp3_61 N11 C39 C40 C41 180.000 10.0 3 +BJ5 sp3_sp3_43 C39 C40 C41 C42 180.000 10.0 3 +BJ5 sp3_sp3_19 C40 C41 C42 C43 180.000 10.0 3 +BJ5 sp3_sp3_10 C41 C42 C43 N44 180.000 10.0 3 +BJ5 sp3_sp3_28 C42 C43 N44 H47 180.000 10.0 3 +BJ5 sp2_sp3_20 C11 N11 C39 C40 120.000 20.0 6 +BJ5 sp2_sp2_5 C12 C11 N11 C39 180.000 5.0 2 +BJ5 sp2_sp2_8 O12 C11 N11 O11 180.000 5.0 2 +BJ5 sp2_sp3_8 O12 C11 C12 C13 120.000 20.0 6 +BJ5 sp3_sp3_1 C11 C12 C13 C14 180.000 10.0 3 +BJ5 sp2_sp3_2 O13 C14 C13 C12 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +BJ5 plan-1 C11 0.020 +BJ5 plan-1 C39 0.020 +BJ5 plan-1 N11 0.020 +BJ5 plan-1 O11 0.020 +BJ5 plan-2 C11 0.020 +BJ5 plan-2 C12 0.020 +BJ5 plan-2 N11 0.020 +BJ5 plan-2 O12 0.020 +BJ5 plan-3 C13 0.020 +BJ5 plan-3 C14 0.020 +BJ5 plan-3 N12 0.020 +BJ5 plan-3 O13 0.020 +BJ5 plan-4 C14 0.020 +BJ5 plan-4 C15 0.020 +BJ5 plan-4 H6 0.020 +BJ5 plan-4 N12 0.020 +BJ5 plan-5 C19 0.020 +BJ5 plan-5 C21 0.020 +BJ5 plan-5 N21 0.020 +BJ5 plan-5 O21 0.020 +BJ5 plan-6 C21 0.020 +BJ5 plan-6 C22 0.020 +BJ5 plan-6 N21 0.020 +BJ5 plan-6 O22 0.020 +BJ5 plan-7 C23 0.020 +BJ5 plan-7 C24 0.020 +BJ5 plan-7 N22 0.020 +BJ5 plan-7 O23 0.020 +BJ5 plan-8 C24 0.020 +BJ5 plan-8 C25 0.020 +BJ5 plan-8 H22 0.020 +BJ5 plan-8 N22 0.020 +BJ5 plan-9 C29 0.020 +BJ5 plan-9 C31 0.020 +BJ5 plan-9 N31 0.020 +BJ5 plan-9 O31 0.020 +BJ5 plan-10 C31 0.020 +BJ5 plan-10 C32 0.020 +BJ5 plan-10 N31 0.020 +BJ5 plan-10 O32 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BJ5 acedrg 290 "dictionary generator" +BJ5 acedrg_database 12 "data source" +BJ5 rdkit 2019.09.1 "Chemoinformatics tool" +BJ5 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BJ5 servalcat 0.4.62 'optimization tool' diff --git a/b/BJ8.cif b/b/BJ8.cif new file mode 100644 index 0000000000..d9fd9fe681 --- /dev/null +++ b/b/BJ8.cif @@ -0,0 +1,352 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BJ8 BJ8 bj8 NON-POLYMER 1 1 '.' + +data_comp_BJ8 +_chem_comp.id BJ8 +_chem_comp.name "Double cubane cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe8 S9" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2017-10-05 +_chem_comp.pdbx_modified_date 2018-03-09 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 735.345 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code BJ8 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6ENO +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +BJ8 S1 S1 S S 0 1 N N N N N N -24.061 -19.670 -13.534 S1 BJ8 1 +BJ8 S2 S2 S S 0 1 N N N N N N -20.544 -19.775 -13.419 S2 BJ8 2 +BJ8 S3 S3 S S 0 1 N N N N N N -22.543 -19.463 -10.356 S3 BJ8 3 +BJ8 S4 S4 S S 0 1 N N N N N N -22.536 -22.453 -12.049 S4 BJ8 4 +BJ8 S5 S5 S S 0 1 N N N N N N -15.716 -21.236 -9.269 S5 BJ8 5 +BJ8 S6 S6 S S 0 1 N N N N N N -16.842 -22.360 -12.611 S6 BJ8 6 +BJ8 S7 S7 S S 0 1 N N N N N N -16.971 -18.881 -11.816 S7 BJ8 7 +BJ8 S8 S8 S S 0 1 N N N N N N -13.709 -20.306 -12.131 S8 BJ8 8 +BJ8 S9 S9 S S 0 1 N N N N N N -19.409 -21.215 -9.999 S9 BJ8 9 +BJ8 FE1 FE1 FE FE 0 0 N N N N N N -21.133 -20.831 -11.415 FE1 BJ8 10 +BJ8 FE2 FE2 FE FE 0 0 N N N N N N -23.826 -20.759 -11.578 FE2 BJ8 11 +BJ8 FE3 FE3 FE FE 0 0 N N N N N N -22.413 -21.049 -13.810 FE3 BJ8 12 +BJ8 FE4 FE4 FE FE 0 0 N N N N N N -22.404 -18.681 -12.477 FE4 BJ8 13 +BJ8 FE5 FE5 FE FE 0 0 N N N N N N -15.857 -20.330 -13.058 FE5 BJ8 14 +BJ8 FE6 FE6 FE FE 0 0 N N N N N N -15.116 -19.457 -10.578 FE6 BJ8 15 +BJ8 FE7 FE7 FE FE 0 0 N N N N N N -14.949 -22.064 -11.253 FE7 BJ8 16 +BJ8 FE8 FE8 FE FE 0 0 N N N N N N -17.423 -20.937 -10.931 FE8 BJ8 17 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +BJ8 S1 FE2 SING N N 1 2.27 0.04 2.27 0.04 +BJ8 S1 FE3 SING N N 2 2.28 0.04 2.28 0.04 +BJ8 S1 FE4 SING N N 3 2.27 0.04 2.27 0.04 +BJ8 S2 FE1 SING N N 4 2.27 0.04 2.27 0.04 +BJ8 S2 FE3 SING N N 5 2.28 0.04 2.28 0.04 +BJ8 S2 FE4 SING N N 6 2.28 0.04 2.28 0.04 +BJ8 S3 FE1 SING N N 7 2.27 0.04 2.27 0.04 +BJ8 S3 FE2 SING N N 8 2.27 0.04 2.27 0.04 +BJ8 S3 FE4 SING N N 9 2.28 0.04 2.28 0.04 +BJ8 S4 FE1 SING N N 10 2.27 0.04 2.27 0.04 +BJ8 S4 FE2 SING N N 11 2.27 0.04 2.27 0.04 +BJ8 S4 FE3 SING N N 12 2.27 0.04 2.27 0.04 +BJ8 S5 FE6 SING N N 13 2.28 0.04 2.28 0.04 +BJ8 S5 FE7 SING N N 14 2.28 0.04 2.28 0.04 +BJ8 S6 FE5 SING N N 15 2.27 0.04 2.27 0.04 +BJ8 S6 FE7 SING N N 16 2.27 0.04 2.27 0.04 +BJ8 S6 FE8 SING N N 17 2.28 0.04 2.28 0.04 +BJ8 S7 FE5 SING N N 18 2.27 0.04 2.27 0.04 +BJ8 S7 FE6 SING N N 19 2.27 0.04 2.27 0.04 +BJ8 S7 FE8 SING N N 20 2.28 0.04 2.28 0.04 +BJ8 S8 FE5 SING N N 21 2.27 0.04 2.27 0.04 +BJ8 S8 FE6 SING N N 22 2.27 0.04 2.27 0.04 +BJ8 S8 FE7 SING N N 23 2.27 0.04 2.27 0.04 +BJ8 S9 FE1 SING N N 24 2.27 0.04 2.27 0.04 +BJ8 S9 FE8 SING N N 25 2.27 0.04 2.27 0.04 +BJ8 S5 FE8 SING N N 26 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +BJ8 InChI InChI 1.03 InChI=1S/8Fe.9S +BJ8 InChIKey InChI 1.03 CSVVAMDLRWBOEA-UHFFFAOYSA-N +BJ8 SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4 +BJ8 SMILES CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4 +BJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71 +BJ8 SMILES "OpenEye OEToolkits" 2.0.6 S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +BJ8 'Create component' 2017-10-05 EBI +BJ8 'Initial release' 2018-03-14 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +BJ8 S1 S 3.384 -0.491 1 +BJ8 S2 S 2.257 -0.531 2 +BJ8 S3 S 2.438 1.598 3 +BJ8 S4 S 1.266 -0.338 4 +BJ8 S5 S -2.100 0.922 5 +BJ8 S6 S -2.737 0.141 6 +BJ8 S7 S -0.959 -1.030 7 +BJ8 S8 S -3.239 -0.862 8 +BJ8 S9 S -0.619 1.175 9 +BJ8 FE1 Fe 1.278 0.600 10 +BJ8 FE2 Fe 2.415 0.674 11 +BJ8 FE3 Fe 2.232 -1.480 12 +BJ8 FE4 Fe 3.408 0.455 13 +BJ8 FE5 Fe -2.420 -1.335 14 +BJ8 FE6 Fe -1.757 -0.571 15 +BJ8 FE7 Fe -3.561 0.614 16 +BJ8 FE8 Fe -1.286 0.458 17 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +BJ8 S1 FE2 SINGLE NONE 1 +BJ8 S1 FE3 SINGLE NONE 2 +BJ8 S1 FE4 SINGLE NONE 3 +BJ8 S2 FE1 SINGLE NONE 4 +BJ8 S2 FE3 SINGLE BEGINDASH 5 +BJ8 S2 FE4 SINGLE NONE 6 +BJ8 S3 FE1 SINGLE NONE 7 +BJ8 S3 FE2 SINGLE BEGINDASH 8 +BJ8 S3 FE4 SINGLE NONE 9 +BJ8 S4 FE1 SINGLE NONE 10 +BJ8 S4 FE2 SINGLE BEGINDASH 11 +BJ8 S4 FE3 SINGLE NONE 12 +BJ8 S5 FE6 SINGLE BEGINWEDGE 13 +BJ8 S5 FE7 SINGLE NONE 14 +BJ8 S6 FE5 SINGLE BEGINWEDGE 15 +BJ8 S6 FE7 SINGLE NONE 16 +BJ8 S6 FE8 SINGLE NONE 17 +BJ8 S7 FE5 SINGLE BEGINDASH 18 +BJ8 S7 FE6 SINGLE NONE 19 +BJ8 S7 FE8 SINGLE NONE 20 +BJ8 S8 FE5 SINGLE NONE 21 +BJ8 S8 FE6 SINGLE NONE 22 +BJ8 S8 FE7 SINGLE NONE 23 +BJ8 FE1 S9 SINGLE BEGINWEDGE 24 +BJ8 FE8 S9 SINGLE BEGINDASH 25 +BJ8 S5 FE8 SINGLE NONE 26 + +_pdbe_chem_comp_substructure.comp_id BJ8 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S([Fe@]12[S@@]3[Fe]4[S]5[Fe]3[S@@]1[Fe]5[S@@]42)[Fe@]12[S@@]3[Fe]4[S]5[Fe]3[S@@]1[Fe]5[S@@]42' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8Fe.9S +_pdbe_chem_comp_substructure.substructure_inchikeys CSVVAMDLRWBOEA-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +BJ8 S1 S1 1 +BJ8 S2 S1 1 +BJ8 S3 S1 1 +BJ8 S4 S1 1 +BJ8 S5 S1 1 +BJ8 S6 S1 1 +BJ8 S7 S1 1 +BJ8 S8 S1 1 +BJ8 S9 S1 1 +BJ8 FE1 S1 1 +BJ8 FE2 S1 1 +BJ8 FE3 S1 1 +BJ8 FE4 S1 1 +BJ8 FE5 S1 1 +BJ8 FE6 S1 1 +BJ8 FE7 S1 1 +BJ8 FE8 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id BJ8 +_pdbe_chem_comp_rdkit_properties.exactmw 735.228 +_pdbe_chem_comp_rdkit_properties.amw 735.363 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 2 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 132.607 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 5.814 +_pdbe_chem_comp_rdkit_properties.CrippenMR 68.319 +_pdbe_chem_comp_rdkit_properties.chi0v 22.685 +_pdbe_chem_comp_rdkit_properties.chi1v 46.419 +_pdbe_chem_comp_rdkit_properties.chi2v 363.375 +_pdbe_chem_comp_rdkit_properties.chi3v 363.375 +_pdbe_chem_comp_rdkit_properties.chi4v 838.466 +_pdbe_chem_comp_rdkit_properties.chi0n 6.503 +_pdbe_chem_comp_rdkit_properties.chi1n 3.753 +_pdbe_chem_comp_rdkit_properties.chi2n 2.375 +_pdbe_chem_comp_rdkit_properties.chi3n 2.375 +_pdbe_chem_comp_rdkit_properties.chi4n 1.762 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.306 +_pdbe_chem_comp_rdkit_properties.kappa1 11.901 +_pdbe_chem_comp_rdkit_properties.kappa2 2.987 +_pdbe_chem_comp_rdkit_properties.kappa3 0.719 +_pdbe_chem_comp_rdkit_properties.Phi 2.091 + +_pdbe_chem_comp_external_mappings.comp_id BJ8 +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id BJ8 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +BJ8 S1 2.156 -1.334 0.832 ETKDGv3 1 +BJ8 S2 2.153 1.545 -2.517 ETKDGv3 2 +BJ8 S3 2.071 -0.595 -0.055 ETKDGv3 3 +BJ8 S4 1.977 2.607 0.564 ETKDGv3 4 +BJ8 S5 -1.348 -3.105 1.568 ETKDGv3 5 +BJ8 S6 -1.668 0.092 1.002 ETKDGv3 6 +BJ8 S7 -3.091 -2.067 -0.989 ETKDGv3 7 +BJ8 S8 -1.206 3.633 -1.672 ETKDGv3 8 +BJ8 S9 -0.524 -0.310 -2.056 ETKDGv3 9 +BJ8 FE1 0.737 1.160 -0.737 ETKDGv3 10 +BJ8 FE2 2.998 -0.807 1.571 ETKDGv3 11 +BJ8 FE3 3.624 1.722 0.655 ETKDGv3 12 +BJ8 FE4 4.707 -0.465 -0.571 ETKDGv3 13 +BJ8 FE5 -4.685 0.472 -0.632 ETKDGv3 14 +BJ8 FE6 -3.880 -1.656 0.852 ETKDGv3 15 +BJ8 FE7 -3.079 0.825 1.491 ETKDGv3 16 +BJ8 FE8 -0.940 -1.719 -0.230 ETKDGv3 17 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BJ8 S4 FE1 S2 109.495 7.609 +BJ8 S4 FE1 S3 109.495 7.609 +BJ8 S4 FE1 S9 109.495 7.609 +BJ8 S2 FE1 S3 109.495 7.609 +BJ8 S2 FE1 S9 109.495 7.609 +BJ8 S3 FE1 S9 109.495 7.609 +BJ8 S4 FE2 S1 109.495 7.609 +BJ8 S4 FE2 S3 109.495 7.609 +BJ8 S1 FE2 S3 109.495 7.609 +BJ8 S4 FE3 S1 109.495 7.609 +BJ8 S4 FE3 S2 109.495 7.609 +BJ8 S1 FE3 S2 109.495 7.609 +BJ8 S1 FE4 S2 109.495 7.609 +BJ8 S1 FE4 S3 109.495 7.609 +BJ8 S2 FE4 S3 109.495 7.609 +BJ8 S6 FE5 S7 109.495 7.609 +BJ8 S6 FE5 S8 109.495 7.609 +BJ8 S7 FE5 S8 109.495 7.609 +BJ8 S7 FE6 S8 109.495 7.609 +BJ8 S7 FE6 S5 109.495 7.609 +BJ8 S8 FE6 S5 109.495 7.609 +BJ8 S6 FE7 S8 109.495 7.609 +BJ8 S6 FE7 S5 109.495 7.609 +BJ8 S8 FE7 S5 109.495 7.609 +BJ8 S6 FE8 S7 109.495 7.609 +BJ8 S6 FE8 S9 109.495 7.609 +BJ8 S6 FE8 S5 109.495 7.609 +BJ8 S7 FE8 S9 109.495 7.609 +BJ8 S7 FE8 S5 109.495 7.609 +BJ8 S9 FE8 S5 109.495 7.609 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BJ8 servalcat 0.4.62 'optimization tool' diff --git a/b/BOZ.cif b/b/BOZ.cif index 11d2f93829..178fd5cd34 100644 --- a/b/BOZ.cif +++ b/b/BOZ.cif @@ -7,63 +7,65 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BOZ BOZ 'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANO' NON-POLYMER 45 27 . +BOZ BOZ "BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC" NON-POLYMER 44 26 . data_comp_BOZ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BOZ O9 O O 0.000 -0.283 -2.821 0.136 -BOZ C9 C C 0.000 -0.282 -1.605 0.141 -BOZ C8 C CR5 0.000 -1.561 -0.867 0.159 -BOZ N4 N NR15 0.000 -2.804 -1.439 0.071 -BOZ HN4 H H 0.000 -3.013 -2.454 -0.018 -BOZ C5 C CR56 0.000 -3.723 -0.416 0.123 -BOZ C6 C CR16 0.000 -5.111 -0.362 0.087 -BOZ H6 H H 0.000 -5.689 -1.274 0.003 -BOZ C1 C CR6 0.000 -5.749 0.857 0.158 -BOZ C7 C CH1 0.000 -7.254 0.916 0.113 -BOZ H7 H H 0.000 -7.654 0.847 1.134 -BOZ N2 N NH2 0.000 -7.676 2.185 -0.494 -BOZ HN22 H H 0.000 -8.169 2.877 0.058 -BOZ HN21 H H 0.000 -7.477 2.377 -1.469 -BOZ N1 N NH2 0.000 -7.764 -0.204 -0.690 -BOZ HN12 H H 0.000 -8.387 -0.888 -0.277 -BOZ HN11 H H 0.000 -7.497 -0.300 -1.663 -BOZ "C8'" C CR5 0.000 0.997 -0.867 0.129 -BOZ "N4'" N NR15 0.000 1.124 0.493 0.240 -BOZ "HN4'" H H 0.000 0.350 1.179 0.346 -BOZ "C5'" C CR56 0.000 2.469 0.779 0.185 -BOZ "C6'" C CR16 0.000 3.210 1.952 0.243 -BOZ "H6'" H H 0.000 2.710 2.906 0.355 -BOZ "C1'" C CR6 0.000 4.584 1.897 0.157 -BOZ "C7'" C CH1 0.000 5.388 3.170 0.220 -BOZ "H7'" H H 0.000 5.645 3.390 1.266 -BOZ "N2'" N NH2 0.000 4.596 4.278 -0.333 -BOZ "H2'2" H H 0.000 4.884 4.735 -1.190 -BOZ "H2'1" H H 0.000 3.756 4.593 0.139 -BOZ "N1'" N NH2 0.000 6.620 3.010 -0.564 -BOZ "H1'2" H H 0.000 7.525 3.106 -0.119 -BOZ "H1'1" H H 0.000 6.573 2.803 -1.555 -BOZ "N3'" N NR5 0.000 2.182 -1.414 0.016 -BOZ "C4'" C CR56 0.000 3.128 -0.459 0.037 -BOZ "C3'" C CR16 0.000 4.527 -0.487 -0.049 -BOZ "H3'" H H 0.000 5.045 -1.431 -0.164 -BOZ "C2'" C CR16 0.000 5.234 0.678 0.012 -BOZ "H2'" H H 0.000 6.315 0.652 -0.053 -BOZ ZN ZN ZN 2.000 2.495 -3.169 -0.147 -BOZ N3 N NR5 0.000 -1.679 0.435 0.260 -BOZ C4 C CR56 0.000 -2.979 0.776 0.245 -BOZ C3 C CR16 0.000 -3.654 2.002 0.321 -BOZ H3 H H 0.000 -3.094 2.925 0.414 -BOZ C2 C CR16 0.000 -5.017 2.031 0.278 -BOZ H2 H H 0.000 -5.534 2.981 0.338 +BOZ ZN ZN ZN ZN 0.00 43.509 22.747 48.398 +BOZ C1 C1 C CR6 0 45.673 19.593 52.658 +BOZ C2 C2 C CR16 0 45.955 19.400 51.298 +BOZ C3 C3 C CR16 0 45.663 20.345 50.342 +BOZ C4 C4 C CR56 0 45.065 21.532 50.756 +BOZ C5 C5 C CR56 0 44.776 21.743 52.105 +BOZ C6 C6 C CR16 0 45.074 20.785 53.063 +BOZ C7 C7 C CH1 0 46.011 18.520 53.692 +BOZ N1 N1 N N32 0 46.982 19.021 54.669 +BOZ N2 N2 N N32 0 44.796 18.020 54.343 +BOZ N3 N3 N NRD5 0 44.667 22.640 50.025 +BOZ N4 N4 N NR15 0 44.202 22.989 52.168 +BOZ C8 C8 C CR5 0 44.156 23.490 50.901 +BOZ "C1'" C1' C CR6 0 43.280 27.602 45.282 +BOZ "C2'" C2' C CR16 0 43.808 26.380 44.842 +BOZ "C3'" C3' C CR16 0 44.083 25.341 45.700 +BOZ "C4'" C4' C CR56 0 43.823 25.526 47.055 +BOZ "C5'" C5' C CR56 0 43.298 26.734 47.514 +BOZ "C6'" C6' C CR16 0 43.023 27.778 46.641 +BOZ "C7'" C7' C CH1 0 42.992 28.725 44.286 +BOZ "N1'" N1' N N32 0 44.215 29.132 43.586 +BOZ "N2'" N2' N N32 0 41.935 28.346 43.342 +BOZ "N3'" N3' N NRD5 0 43.999 24.667 48.129 +BOZ "N4'" N4' N NR15 0 43.165 26.585 48.873 +BOZ "C8'" C8' C CR5 0 43.596 25.334 49.198 +BOZ C9 C9 C C 0 43.602 24.813 50.574 +BOZ O9 O9 O O 0 43.128 25.502 51.476 +BOZ H2 H2 H H 0 46.358 18.598 51.025 +BOZ H3 H3 H H 0 45.861 20.195 49.435 +BOZ H6 H6 H H 0 44.875 20.935 53.977 +BOZ H7 H7 H H 0 46.428 17.762 53.217 +BOZ HN11 HN11 H H 0 47.228 18.371 55.257 +BOZ HN12 HN12 H H 0 47.737 19.327 54.263 +BOZ HN21 HN21 H H 0 44.198 17.701 53.736 +BOZ HN22 HN22 H H 0 44.984 17.350 54.929 +BOZ HN4 HN4 H H 0 43.913 23.394 52.902 +BOZ "H2'" H2' H H 0 43.981 26.263 43.927 +BOZ "H3'" H3' H H 0 44.437 24.529 45.382 +BOZ "H6'" H6' H H 0 42.667 28.595 46.961 +BOZ "H7'" H7' H H 0 42.669 29.505 44.796 +BOZ "H1'1" H1'1 H H 0 44.062 29.838 43.034 +BOZ "H1'2" H1'2 H H 0 44.870 29.373 44.170 +BOZ "H2'1" H2'1 H H 0 41.192 28.034 43.765 +BOZ "H2'2" H2'2 H H 0 42.211 27.719 42.743 +BOZ "HN4'" HN4' H H 0 42.854 27.196 49.436 loop_ _chem_comp_tree.comp_id @@ -71,115 +73,165 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BOZ O9 n/a C9 START -BOZ C9 O9 "C8'" . -BOZ C8 C9 N4 . -BOZ N4 C8 C5 . -BOZ HN4 N4 . . -BOZ C5 N4 C6 . -BOZ C6 C5 C1 . -BOZ H6 C6 . . -BOZ C1 C6 C7 . -BOZ C7 C1 N1 . -BOZ H7 C7 . . -BOZ N2 C7 HN21 . -BOZ HN22 N2 . . -BOZ HN21 N2 . . -BOZ N1 C7 HN11 . -BOZ HN12 N1 . . -BOZ HN11 N1 . . -BOZ "C8'" C9 "N3'" . -BOZ "N4'" "C8'" "C5'" . -BOZ "HN4'" "N4'" . . -BOZ "C5'" "N4'" "C6'" . -BOZ "C6'" "C5'" "C1'" . -BOZ "H6'" "C6'" . . -BOZ "C1'" "C6'" "C7'" . -BOZ "C7'" "C1'" "N1'" . -BOZ "H7'" "C7'" . . -BOZ "N2'" "C7'" "H2'1" . -BOZ "H2'2" "N2'" . . -BOZ "H2'1" "N2'" . . -BOZ "N1'" "C7'" "H1'1" . -BOZ "H1'2" "N1'" . . -BOZ "H1'1" "N1'" . . -BOZ "N3'" "C8'" ZN . -BOZ "C4'" "N3'" "C3'" . -BOZ "C3'" "C4'" "C2'" . -BOZ "H3'" "C3'" . . -BOZ "C2'" "C3'" "H2'" . -BOZ "H2'" "C2'" . . -BOZ ZN "N3'" N3 . -BOZ N3 ZN C4 . -BOZ C4 N3 C3 . -BOZ C3 C4 C2 . -BOZ H3 C3 . . -BOZ C2 C3 H2 . -BOZ H2 C2 . END -BOZ C1 C2 . ADD -BOZ C4 C5 . ADD -BOZ N3 C8 . ADD -BOZ "C1'" "C2'" . ADD -BOZ "C4'" "C5'" . ADD +BOZ O9 n/a C9 START +BOZ C9 O9 "C8'" . +BOZ C8 C9 N4 . +BOZ N4 C8 C5 . +BOZ HN4 N4 . . +BOZ C5 N4 C6 . +BOZ C6 C5 C1 . +BOZ H6 C6 . . +BOZ C1 C6 C7 . +BOZ C7 C1 N1 . +BOZ H7 C7 . . +BOZ N2 C7 HN21 . +BOZ HN22 N2 . . +BOZ HN21 N2 . . +BOZ N1 C7 HN11 . +BOZ HN12 N1 . . +BOZ HN11 N1 . . +BOZ "C8'" C9 "N3'" . +BOZ "N4'" "C8'" "C5'" . +BOZ "HN4'" "N4'" . . +BOZ "C5'" "N4'" "C6'" . +BOZ "C6'" "C5'" "C1'" . +BOZ "H6'" "C6'" . . +BOZ "C1'" "C6'" "C7'" . +BOZ "C7'" "C1'" "N1'" . +BOZ "H7'" "C7'" . . +BOZ "N2'" "C7'" "H2'1" . +BOZ "H2'2" "N2'" . . +BOZ "H2'1" "N2'" . . +BOZ "N1'" "C7'" "H1'1" . +BOZ "H1'2" "N1'" . . +BOZ "H1'1" "N1'" . . +BOZ "N3'" "C8'" ZN . +BOZ "C4'" "N3'" "C3'" . +BOZ "C3'" "C4'" "C2'" . +BOZ "H3'" "C3'" . . +BOZ "C2'" "C3'" "H2'" . +BOZ "H2'" "C2'" . . +BOZ ZN "N3'" N3 . +BOZ N3 ZN C4 . +BOZ C4 N3 C3 . +BOZ C3 C4 C2 . +BOZ H3 C3 . . +BOZ C2 C3 H2 . +BOZ H2 C2 . END +BOZ C1 C2 . ADD +BOZ C4 C5 . ADD +BOZ N3 C8 . ADD +BOZ "C1'" "C2'" . ADD +BOZ "C4'" "C5'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BOZ C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CHNN){1|C<3>,1|H<1>,1|N<3>} +BOZ C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +BOZ C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>} +BOZ C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>} +BOZ C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +BOZ C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +BOZ C7 C(C[6a]C[6a]2)(NHH)2(H) +BOZ N1 N(CC[6a]HN)(H)2 +BOZ N2 N(CC[6a]HN)(H)2 +BOZ N3 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +BOZ N4 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +BOZ C8 C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]O){2|C<3>} +BOZ "C1'" C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CHNN){1|C<3>,1|H<1>,1|N<3>} +BOZ "C2'" C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +BOZ "C3'" C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<3>,2|C<3>} +BOZ "C4'" C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){2|C<3>,3|H<1>} +BOZ "C5'" C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>} +BOZ "C6'" C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|H<1>} +BOZ "C7'" C(C[6a]C[6a]2)(NHH)2(H) +BOZ "N1'" N(CC[6a]HN)(H)2 +BOZ "N2'" N(CC[6a]HN)(H)2 +BOZ "N3'" N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){2|C<3>,2|H<1>} +BOZ "N4'" N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>} +BOZ "C8'" C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]O){2|C<3>} +BOZ C9 C(C[5a]N[5a]2)2(O) +BOZ O9 O(CC[5a]2) +BOZ H2 H(C[6a]C[6a]2) +BOZ H3 H(C[6a]C[5a,6a]C[6a]) +BOZ H6 H(C[6a]C[5a,6a]C[6a]) +BOZ H7 H(CC[6a]NN) +BOZ HN11 H(NCH) +BOZ HN12 H(NCH) +BOZ HN21 H(NCH) +BOZ HN22 H(NCH) +BOZ HN4 H(N[5a]C[5a,6a]C[5a]) +BOZ "H2'" H(C[6a]C[6a]2) +BOZ "H3'" H(C[6a]C[5a,6a]C[6a]) +BOZ "H6'" H(C[6a]C[5a,6a]C[6a]) +BOZ "H7'" H(CC[6a]NN) +BOZ "H1'1" H(NCH) +BOZ "H1'2" H(NCH) +BOZ "H2'1" H(NCH) +BOZ "H2'2" H(NCH) +BOZ "HN4'" H(N[5a]C[5a,6a]C[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BOZ C1 C2 single 1.390 0.020 1.390 0.020 -BOZ C1 C6 double 1.390 0.020 1.390 0.020 -BOZ C7 C1 single 1.480 0.020 1.480 0.020 -BOZ C2 C3 double 1.390 0.020 1.390 0.020 -BOZ H2 C2 single 1.082 0.013 0.975 0.010 -BOZ C3 C4 single 1.390 0.020 1.390 0.020 -BOZ H3 C3 single 1.082 0.013 0.975 0.010 -BOZ C4 C5 double 1.490 0.020 1.490 0.020 -BOZ C4 N3 single 1.337 0.020 1.337 0.020 -BOZ C6 C5 single 1.390 0.020 1.390 0.020 -BOZ C5 N4 single 1.340 0.020 1.340 0.020 -BOZ H6 C6 single 1.082 0.013 0.975 0.010 -BOZ N1 C7 single 1.450 0.020 1.450 0.020 -BOZ N2 C7 single 1.450 0.020 1.450 0.020 -BOZ H7 C7 single 1.089 0.010 0.989 0.005 -BOZ HN11 N1 single 1.036 0.016 0.914 0.007 -BOZ HN12 N1 single 1.036 0.016 0.914 0.007 -BOZ HN21 N2 single 1.036 0.016 0.914 0.007 -BOZ HN22 N2 single 1.036 0.016 0.914 0.007 -BOZ N3 C8 double 1.337 0.020 1.337 0.020 -BOZ N4 C8 single 1.340 0.020 1.340 0.020 -BOZ HN4 N4 single 1.016 0.010 0.899 0.007 -BOZ C8 C9 single 1.490 0.020 1.490 0.020 -BOZ "C1'" "C2'" single 1.390 0.020 1.390 0.020 -BOZ "C1'" "C6'" double 1.390 0.020 1.390 0.020 -BOZ "C7'" "C1'" single 1.480 0.020 1.480 0.020 -BOZ "C2'" "C3'" double 1.390 0.020 1.390 0.020 -BOZ "H2'" "C2'" single 1.082 0.013 0.975 0.010 -BOZ "C3'" "C4'" single 1.390 0.020 1.390 0.020 -BOZ "H3'" "C3'" single 1.082 0.013 0.975 0.010 -BOZ "C4'" "C5'" double 1.490 0.020 1.490 0.020 -BOZ "C4'" "N3'" single 1.337 0.020 1.337 0.020 -BOZ "C6'" "C5'" single 1.390 0.020 1.390 0.020 -BOZ "C5'" "N4'" single 1.340 0.020 1.340 0.020 -BOZ "H6'" "C6'" single 1.082 0.013 0.975 0.010 -BOZ "N1'" "C7'" single 1.450 0.020 1.450 0.020 -BOZ "N2'" "C7'" single 1.450 0.020 1.450 0.020 -BOZ "H7'" "C7'" single 1.089 0.010 0.989 0.005 -BOZ "H1'1" "N1'" single 1.036 0.016 0.914 0.007 -BOZ "H1'2" "N1'" single 1.036 0.016 0.914 0.007 -BOZ "H2'1" "N2'" single 1.036 0.016 0.914 0.007 -BOZ "H2'2" "N2'" single 1.036 0.016 0.914 0.007 -BOZ "N3'" "C8'" double 1.337 0.020 1.337 0.020 -BOZ ZN "N3'" single 2.150 0.020 2.150 0.020 -BOZ "N4'" "C8'" single 1.340 0.020 1.340 0.020 -BOZ "HN4'" "N4'" single 1.016 0.010 0.899 0.007 -BOZ "C8'" C9 single 1.490 0.020 1.490 0.020 -BOZ C9 O9 double 1.220 0.020 1.220 0.020 -BOZ N3 ZN single 2.150 0.020 2.150 0.020 +BOZ "N3'" ZN SING n 2.01 0.03 2.01 0.03 +BOZ ZN N3 SING n 2.01 0.03 2.01 0.03 +BOZ C1 C2 DOUBLE y 1.396 0.0173 1.396 0.0173 +BOZ C1 C6 SINGLE y 1.392 0.0106 1.392 0.0106 +BOZ C1 C7 SINGLE n 1.524 0.0100 1.524 0.0100 +BOZ C2 C3 SINGLE y 1.375 0.0100 1.375 0.0100 +BOZ C3 C4 DOUBLE y 1.393 0.0100 1.393 0.0100 +BOZ C4 C5 SINGLE y 1.397 0.0100 1.397 0.0100 +BOZ C4 N3 SINGLE y 1.387 0.0100 1.387 0.0100 +BOZ C5 C6 DOUBLE y 1.388 0.0100 1.388 0.0100 +BOZ C5 N4 SINGLE y 1.373 0.0100 1.373 0.0100 +BOZ C7 N1 SINGLE n 1.466 0.0200 1.466 0.0200 +BOZ C7 N2 SINGLE n 1.466 0.0200 1.466 0.0200 +BOZ N3 C8 DOUBLE y 1.322 0.0100 1.322 0.0100 +BOZ N4 C8 SINGLE y 1.361 0.0100 1.361 0.0100 +BOZ C8 C9 SINGLE n 1.468 0.0107 1.468 0.0107 +BOZ "C1'" "C2'" DOUBLE y 1.396 0.0173 1.396 0.0173 +BOZ "C1'" "C6'" SINGLE y 1.392 0.0106 1.392 0.0106 +BOZ "C1'" "C7'" SINGLE n 1.524 0.0100 1.524 0.0100 +BOZ "C2'" "C3'" SINGLE y 1.375 0.0100 1.375 0.0100 +BOZ "C3'" "C4'" DOUBLE y 1.393 0.0100 1.393 0.0100 +BOZ "C4'" "C5'" SINGLE y 1.397 0.0100 1.397 0.0100 +BOZ "C4'" "N3'" SINGLE y 1.387 0.0100 1.387 0.0100 +BOZ "C5'" "C6'" DOUBLE y 1.388 0.0100 1.388 0.0100 +BOZ "C5'" "N4'" SINGLE y 1.373 0.0100 1.373 0.0100 +BOZ "C7'" "N1'" SINGLE n 1.466 0.0200 1.466 0.0200 +BOZ "C7'" "N2'" SINGLE n 1.466 0.0200 1.466 0.0200 +BOZ "N3'" "C8'" DOUBLE y 1.322 0.0100 1.322 0.0100 +BOZ "N4'" "C8'" SINGLE y 1.361 0.0100 1.361 0.0100 +BOZ "C8'" C9 SINGLE n 1.468 0.0107 1.468 0.0107 +BOZ C9 O9 DOUBLE n 1.229 0.0100 1.229 0.0100 +BOZ C2 H2 SINGLE n 1.085 0.0150 0.938 0.0104 +BOZ C3 H3 SINGLE n 1.085 0.0150 0.941 0.0105 +BOZ C6 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +BOZ C7 H7 SINGLE n 1.092 0.0100 0.986 0.0100 +BOZ N1 HN11 SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ N1 HN12 SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ N2 HN21 SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ N2 HN22 SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ N4 HN4 SINGLE n 1.013 0.0120 0.887 0.0200 +BOZ "C2'" "H2'" SINGLE n 1.085 0.0150 0.938 0.0104 +BOZ "C3'" "H3'" SINGLE n 1.085 0.0150 0.941 0.0105 +BOZ "C6'" "H6'" SINGLE n 1.085 0.0150 0.947 0.0200 +BOZ "C7'" "H7'" SINGLE n 1.092 0.0100 0.986 0.0100 +BOZ "N1'" "H1'1" SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ "N1'" "H1'2" SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ "N2'" "H2'1" SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ "N2'" "H2'2" SINGLE n 1.018 0.0520 0.910 0.0200 +BOZ "N4'" "HN4'" SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -188,88 +240,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BOZ O9 C9 C8 120.500 3.000 -BOZ O9 C9 "C8'" 120.500 3.000 -BOZ C8 C9 "C8'" 120.000 3.000 -BOZ C9 C8 N4 126.000 3.000 -BOZ C9 C8 N3 126.000 3.000 -BOZ N4 C8 N3 108.000 3.000 -BOZ C8 N4 HN4 126.000 3.000 -BOZ C8 N4 C5 108.000 3.000 -BOZ HN4 N4 C5 126.000 3.000 -BOZ N4 C5 C6 132.000 3.000 -BOZ N4 C5 C4 108.000 3.000 -BOZ C6 C5 C4 120.000 3.000 -BOZ C5 C6 H6 120.000 3.000 -BOZ C5 C6 C1 120.000 3.000 -BOZ H6 C6 C1 120.000 3.000 -BOZ C6 C1 C7 120.000 3.000 -BOZ C6 C1 C2 120.000 3.000 -BOZ C7 C1 C2 120.000 3.000 -BOZ C1 C7 H7 109.470 3.000 -BOZ C1 C7 N2 109.470 3.000 -BOZ C1 C7 N1 109.470 3.000 -BOZ H7 C7 N2 109.470 3.000 -BOZ H7 C7 N1 109.470 3.000 -BOZ N2 C7 N1 109.470 3.000 -BOZ C7 N2 HN22 120.000 3.000 -BOZ C7 N2 HN21 120.000 3.000 -BOZ HN22 N2 HN21 120.000 3.000 -BOZ C7 N1 HN12 120.000 3.000 -BOZ C7 N1 HN11 120.000 3.000 -BOZ HN12 N1 HN11 120.000 3.000 -BOZ C9 "C8'" "N4'" 126.000 3.000 -BOZ C9 "C8'" "N3'" 126.000 3.000 -BOZ "N4'" "C8'" "N3'" 108.000 3.000 -BOZ "C8'" "N4'" "HN4'" 126.000 3.000 -BOZ "C8'" "N4'" "C5'" 108.000 3.000 -BOZ "HN4'" "N4'" "C5'" 126.000 3.000 -BOZ "N4'" "C5'" "C6'" 132.000 3.000 -BOZ "N4'" "C5'" "C4'" 108.000 3.000 -BOZ "C6'" "C5'" "C4'" 120.000 3.000 -BOZ "C5'" "C6'" "H6'" 120.000 3.000 -BOZ "C5'" "C6'" "C1'" 120.000 3.000 -BOZ "H6'" "C6'" "C1'" 120.000 3.000 -BOZ "C6'" "C1'" "C7'" 120.000 3.000 -BOZ "C6'" "C1'" "C2'" 120.000 3.000 -BOZ "C7'" "C1'" "C2'" 120.000 3.000 -BOZ "C1'" "C7'" "H7'" 109.470 3.000 -BOZ "C1'" "C7'" "N2'" 109.470 3.000 -BOZ "C1'" "C7'" "N1'" 109.470 3.000 -BOZ "H7'" "C7'" "N2'" 109.470 3.000 -BOZ "H7'" "C7'" "N1'" 109.470 3.000 -BOZ "N2'" "C7'" "N1'" 109.470 3.000 -BOZ "C7'" "N2'" "H2'2" 120.000 3.000 -BOZ "C7'" "N2'" "H2'1" 120.000 3.000 -BOZ "H2'2" "N2'" "H2'1" 120.000 3.000 -BOZ "C7'" "N1'" "H1'2" 120.000 3.000 -BOZ "C7'" "N1'" "H1'1" 120.000 3.000 -BOZ "H1'2" "N1'" "H1'1" 120.000 3.000 -BOZ "C8'" "N3'" "C4'" 108.000 3.000 -BOZ "C8'" "N3'" ZN 108.000 3.000 -BOZ "C4'" "N3'" ZN 108.000 3.000 -BOZ "N3'" "C4'" "C3'" 132.000 3.000 -BOZ "N3'" "C4'" "C5'" 108.000 3.000 -BOZ "C3'" "C4'" "C5'" 120.000 3.000 -BOZ "C4'" "C3'" "H3'" 120.000 3.000 -BOZ "C4'" "C3'" "C2'" 120.000 3.000 -BOZ "H3'" "C3'" "C2'" 120.000 3.000 -BOZ "C3'" "C2'" "H2'" 120.000 3.000 -BOZ "C3'" "C2'" "C1'" 120.000 3.000 -BOZ "H2'" "C2'" "C1'" 120.000 3.000 -BOZ "N3'" ZN N3 109.500 3.000 -BOZ ZN N3 C4 108.000 3.000 -BOZ ZN N3 C8 108.000 3.000 -BOZ C4 N3 C8 108.000 3.000 -BOZ N3 C4 C3 132.000 3.000 -BOZ N3 C4 C5 108.000 3.000 -BOZ C3 C4 C5 120.000 3.000 -BOZ C4 C3 H3 120.000 3.000 -BOZ C4 C3 C2 120.000 3.000 -BOZ H3 C3 C2 120.000 3.000 -BOZ C3 C2 H2 120.000 3.000 -BOZ C3 C2 C1 120.000 3.000 -BOZ H2 C2 C1 120.000 3.000 +BOZ C2 C1 C6 119.358 1.50 +BOZ C2 C1 C7 120.602 3.00 +BOZ C6 C1 C7 120.041 3.00 +BOZ C1 C2 C3 122.170 1.50 +BOZ C1 C2 H2 119.135 1.50 +BOZ C3 C2 H2 118.696 1.50 +BOZ C2 C3 C4 117.932 1.50 +BOZ C2 C3 H3 121.132 1.50 +BOZ C4 C3 H3 120.936 1.50 +BOZ C3 C4 C5 120.348 1.50 +BOZ C3 C4 N3 130.223 1.50 +BOZ C5 C4 N3 109.429 1.50 +BOZ C4 C5 C6 121.444 1.50 +BOZ C4 C5 N4 105.551 1.50 +BOZ C6 C5 N4 133.005 1.50 +BOZ C1 C6 C5 118.748 1.50 +BOZ C1 C6 H6 120.415 1.50 +BOZ C5 C6 H6 120.837 1.50 +BOZ C1 C7 N1 112.385 3.00 +BOZ C1 C7 N2 112.385 3.00 +BOZ C1 C7 H7 108.413 1.50 +BOZ N1 C7 N2 114.720 3.00 +BOZ N1 C7 H7 109.059 1.56 +BOZ N2 C7 H7 109.059 1.56 +BOZ C7 N1 HN11 111.478 3.00 +BOZ C7 N1 HN12 111.478 3.00 +BOZ HN11 N1 HN12 107.839 3.00 +BOZ C7 N2 HN21 111.478 3.00 +BOZ C7 N2 HN22 111.478 3.00 +BOZ HN21 N2 HN22 107.839 3.00 +BOZ C4 N3 C8 105.898 1.50 +BOZ C5 N4 C8 107.415 1.50 +BOZ C5 N4 HN4 126.302 3.00 +BOZ C8 N4 HN4 126.284 1.50 +BOZ N3 C8 N4 111.708 1.50 +BOZ N3 C8 C9 124.538 3.00 +BOZ N4 C8 C9 123.754 3.00 +BOZ "C2'" "C1'" "C6'" 119.358 1.50 +BOZ "C2'" "C1'" "C7'" 120.602 3.00 +BOZ "C6'" "C1'" "C7'" 120.041 3.00 +BOZ "C1'" "C2'" "C3'" 122.170 1.50 +BOZ "C1'" "C2'" "H2'" 119.135 1.50 +BOZ "C3'" "C2'" "H2'" 118.696 1.50 +BOZ "C2'" "C3'" "C4'" 117.932 1.50 +BOZ "C2'" "C3'" "H3'" 121.132 1.50 +BOZ "C4'" "C3'" "H3'" 120.936 1.50 +BOZ "C3'" "C4'" "C5'" 120.348 1.50 +BOZ "C3'" "C4'" "N3'" 130.223 1.50 +BOZ "C5'" "C4'" "N3'" 109.429 1.50 +BOZ "C4'" "C5'" "C6'" 121.444 1.50 +BOZ "C4'" "C5'" "N4'" 105.551 1.50 +BOZ "C6'" "C5'" "N4'" 133.005 1.50 +BOZ "C1'" "C6'" "C5'" 118.748 1.50 +BOZ "C1'" "C6'" "H6'" 120.415 1.50 +BOZ "C5'" "C6'" "H6'" 120.837 1.50 +BOZ "C1'" "C7'" "N1'" 112.385 3.00 +BOZ "C1'" "C7'" "N2'" 112.385 3.00 +BOZ "C1'" "C7'" "H7'" 108.413 1.50 +BOZ "N1'" "C7'" "N2'" 114.720 3.00 +BOZ "N1'" "C7'" "H7'" 109.059 1.56 +BOZ "N2'" "C7'" "H7'" 109.059 1.56 +BOZ "C7'" "N1'" "H1'1" 111.478 3.00 +BOZ "C7'" "N1'" "H1'2" 111.478 3.00 +BOZ "H1'1" "N1'" "H1'2" 107.839 3.00 +BOZ "C7'" "N2'" "H2'1" 111.478 3.00 +BOZ "C7'" "N2'" "H2'2" 111.478 3.00 +BOZ "H2'1" "N2'" "H2'2" 107.839 3.00 +BOZ "C4'" "N3'" "C8'" 105.898 1.50 +BOZ "C5'" "N4'" "C8'" 107.415 1.50 +BOZ "C5'" "N4'" "HN4'" 126.302 3.00 +BOZ "C8'" "N4'" "HN4'" 126.284 1.50 +BOZ "N3'" "C8'" "N4'" 111.708 1.50 +BOZ "N3'" "C8'" C9 124.538 3.00 +BOZ "N4'" "C8'" C9 123.754 3.00 +BOZ C8 C9 "C8'" 120.478 3.00 +BOZ C8 C9 O9 119.761 1.50 +BOZ "C8'" C9 O9 119.761 1.50 +BOZ N3 ZN "N3'" 108.236 6.797 loop_ _chem_comp_tor.comp_id @@ -281,36 +329,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BOZ var_1 O9 C9 C8 N4 -5.127 20.000 1 -BOZ CONST_1 C9 C8 N4 C5 180.000 0.000 0 -BOZ CONST_2 C8 N4 C5 C6 180.000 0.000 0 -BOZ CONST_3 N4 C5 C6 C1 180.000 0.000 0 -BOZ CONST_4 C5 C6 C1 C7 180.000 0.000 0 -BOZ CONST_5 C6 C1 C2 C3 0.000 0.000 0 -BOZ var_2 C6 C1 C7 N1 -30.317 20.000 1 -BOZ var_3 C1 C7 N2 HN21 66.192 20.000 1 -BOZ var_4 C1 C7 N1 HN11 -60.002 20.000 1 -BOZ var_5 O9 C9 "C8'" "N3'" 5.184 20.000 1 -BOZ CONST_6 C9 "C8'" "N4'" "C5'" 180.000 0.000 0 -BOZ CONST_7 "C8'" "N4'" "C5'" "C6'" 180.000 0.000 0 -BOZ CONST_8 "N4'" "C5'" "C6'" "C1'" 180.000 0.000 0 -BOZ CONST_9 "C5'" "C6'" "C1'" "C7'" 180.000 0.000 0 -BOZ CONST_10 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0 -BOZ var_6 "C6'" "C1'" "C7'" "N1'" -149.957 20.000 1 -BOZ var_7 "C1'" "C7'" "N2'" "H2'1" 66.162 20.000 1 -BOZ var_8 "C1'" "C7'" "N1'" "H1'1" 60.017 20.000 1 -BOZ CONST_11 C9 "C8'" "N3'" ZN -0.006 0.000 0 -BOZ CONST_12 "C8'" "N3'" "C4'" "C3'" 180.000 0.000 0 -BOZ CONST_13 "N3'" "C4'" "C5'" "N4'" 0.000 0.000 0 -BOZ CONST_14 "N3'" "C4'" "C3'" "C2'" 180.000 0.000 0 -BOZ CONST_15 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0 -BOZ var_9 "C8'" "N3'" ZN N3 2.127 20.000 1 -BOZ var_10 "N3'" ZN N3 C4 173.140 20.000 1 -BOZ CONST_16 ZN N3 C8 C9 3.756 0.000 0 -BOZ CONST_17 ZN N3 C4 C3 180.000 0.000 0 -BOZ CONST_18 N3 C4 C5 N4 0.000 0.000 0 -BOZ CONST_19 N3 C4 C3 C2 180.000 0.000 0 -BOZ CONST_20 C4 C3 C2 C1 0.000 0.000 0 +BOZ const_21 C6 C1 C2 C3 0.000 0.0 1 +BOZ const_24 C7 C1 C2 H2 0.000 0.0 1 +BOZ const_61 C2 C1 C6 C5 0.000 0.0 1 +BOZ const_64 C7 C1 C6 H6 0.000 0.0 1 +BOZ sp2_sp3_2 C2 C1 C7 N1 -90.000 20.0 6 +BOZ const_55 N3 C8 N4 C5 0.000 0.0 1 +BOZ const_58 C9 C8 N4 HN4 0.000 0.0 1 +BOZ sp2_sp2_67 N4 C8 C9 "C8'" 180.000 5.0 2 +BOZ sp2_sp2_70 N3 C8 C9 O9 180.000 5.0 2 +BOZ const_sp2_sp2_1 "C6'" "C1'" "C2'" "C3'" 0.000 0.0 1 +BOZ const_sp2_sp2_4 "C7'" "C1'" "C2'" "H2'" 0.000 0.0 1 +BOZ const_71 "C2'" "C1'" "C6'" "C5'" 0.000 0.0 1 +BOZ const_74 "C7'" "C1'" "C6'" "H6'" 0.000 0.0 1 +BOZ sp2_sp3_8 "C2'" "C1'" "C7'" "N1'" -90.000 20.0 6 +BOZ const_sp2_sp2_5 "C1'" "C2'" "C3'" "C4'" 0.000 0.0 1 +BOZ const_sp2_sp2_8 "H2'" "C2'" "C3'" "H3'" 0.000 0.0 1 +BOZ const_sp2_sp2_9 "C2'" "C3'" "C4'" "C5'" 0.000 0.0 1 +BOZ const_12 "H3'" "C3'" "C4'" "N3'" 0.000 0.0 1 +BOZ const_13 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 +BOZ const_16 "N3'" "C4'" "C5'" "N4'" 0.000 0.0 1 +BOZ const_75 "C5'" "C4'" "N3'" "C8'" 0.000 0.0 1 +BOZ const_17 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 +BOZ const_20 "N4'" "C5'" "C6'" "H6'" 0.000 0.0 1 +BOZ const_41 "C4'" "C5'" "N4'" "C8'" 0.000 0.0 1 +BOZ const_44 "C6'" "C5'" "N4'" "HN4'" 0.000 0.0 1 +BOZ sp3_sp3_15 "N2'" "C7'" "N1'" "H1'1" 60.000 10.0 3 +BOZ sp3_sp3_19 "N1'" "C7'" "N2'" "H2'1" 180.000 10.0 3 +BOZ const_25 C1 C2 C3 C4 0.000 0.0 1 +BOZ const_28 H2 C2 C3 H3 0.000 0.0 1 +BOZ const_49 "N4'" "C8'" "N3'" "C4'" 0.000 0.0 1 +BOZ const_45 "N3'" "C8'" "N4'" "C5'" 0.000 0.0 1 +BOZ const_48 C9 "C8'" "N4'" "HN4'" 0.000 0.0 1 +BOZ sp2_sp2_77 "N4'" "C8'" C9 C8 180.000 5.0 2 +BOZ sp2_sp2_80 "N3'" "C8'" C9 O9 180.000 5.0 2 +BOZ const_29 C2 C3 C4 C5 0.000 0.0 1 +BOZ const_32 H3 C3 C4 N3 0.000 0.0 1 +BOZ const_33 C3 C4 C5 C6 0.000 0.0 1 +BOZ const_36 N3 C4 C5 N4 0.000 0.0 1 +BOZ const_65 C5 C4 N3 C8 0.000 0.0 1 +BOZ const_51 C4 C5 N4 C8 0.000 0.0 1 +BOZ const_54 C6 C5 N4 HN4 0.000 0.0 1 +BOZ const_37 C4 C5 C6 C1 0.000 0.0 1 +BOZ const_40 N4 C5 C6 H6 0.000 0.0 1 +BOZ sp3_sp3_3 N2 C7 N1 HN11 60.000 10.0 3 +BOZ sp3_sp3_7 N1 C7 N2 HN21 180.000 10.0 3 +BOZ const_59 N4 C8 N3 C4 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -320,63 +384,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -BOZ chir_01 C7 C1 N1 N2 positiv -BOZ chir_02 "C7'" "C1'" "N1'" "N2'" negativ +BOZ chir_1 C7 N1 N2 C1 both +BOZ chir_2 "C7'" "N1'" "N2'" "C1'" both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BOZ plan-1 C1 0.020 -BOZ plan-1 C2 0.020 -BOZ plan-1 C6 0.020 -BOZ plan-1 C7 0.020 -BOZ plan-1 C3 0.020 -BOZ plan-1 H2 0.020 -BOZ plan-1 C4 0.020 -BOZ plan-1 H3 0.020 -BOZ plan-1 C5 0.020 -BOZ plan-1 N3 0.020 -BOZ plan-1 N4 0.020 -BOZ plan-1 C8 0.020 -BOZ plan-1 H6 0.020 -BOZ plan-1 ZN 0.020 -BOZ plan-1 HN4 0.020 -BOZ plan-1 C9 0.020 -BOZ plan-2 N1 0.020 -BOZ plan-2 C7 0.020 -BOZ plan-2 HN11 0.020 -BOZ plan-2 HN12 0.020 -BOZ plan-3 N2 0.020 -BOZ plan-3 C7 0.020 -BOZ plan-3 HN21 0.020 -BOZ plan-3 HN22 0.020 -BOZ plan-4 "C1'" 0.020 -BOZ plan-4 "C2'" 0.020 -BOZ plan-4 "C6'" 0.020 -BOZ plan-4 "C7'" 0.020 -BOZ plan-4 "C3'" 0.020 -BOZ plan-4 "H2'" 0.020 -BOZ plan-4 "C4'" 0.020 -BOZ plan-4 "H3'" 0.020 -BOZ plan-4 "C5'" 0.020 -BOZ plan-4 "N3'" 0.020 -BOZ plan-4 "N4'" 0.020 -BOZ plan-4 "C8'" 0.020 -BOZ plan-4 "H6'" 0.020 -BOZ plan-4 ZN 0.020 +BOZ plan-1 C1 0.020 +BOZ plan-1 C2 0.020 +BOZ plan-1 C3 0.020 +BOZ plan-1 C4 0.020 +BOZ plan-1 C5 0.020 +BOZ plan-1 C6 0.020 +BOZ plan-1 C7 0.020 +BOZ plan-1 H2 0.020 +BOZ plan-1 H3 0.020 +BOZ plan-1 H6 0.020 +BOZ plan-1 N3 0.020 +BOZ plan-1 N4 0.020 +BOZ plan-2 C3 0.020 +BOZ plan-2 C4 0.020 +BOZ plan-2 C5 0.020 +BOZ plan-2 C6 0.020 +BOZ plan-2 C8 0.020 +BOZ plan-2 C9 0.020 +BOZ plan-2 HN4 0.020 +BOZ plan-2 N3 0.020 +BOZ plan-2 N4 0.020 +BOZ plan-3 "C1'" 0.020 +BOZ plan-3 "C2'" 0.020 +BOZ plan-3 "C3'" 0.020 +BOZ plan-3 "C4'" 0.020 +BOZ plan-3 "C5'" 0.020 +BOZ plan-3 "C6'" 0.020 +BOZ plan-3 "C7'" 0.020 +BOZ plan-3 "H2'" 0.020 +BOZ plan-3 "H3'" 0.020 +BOZ plan-3 "H6'" 0.020 +BOZ plan-3 "N3'" 0.020 +BOZ plan-3 "N4'" 0.020 +BOZ plan-4 "C3'" 0.020 +BOZ plan-4 "C4'" 0.020 +BOZ plan-4 "C5'" 0.020 +BOZ plan-4 "C6'" 0.020 +BOZ plan-4 "C8'" 0.020 +BOZ plan-4 C9 0.020 BOZ plan-4 "HN4'" 0.020 -BOZ plan-4 C9 0.020 -BOZ plan-5 "N1'" 0.020 -BOZ plan-5 "C7'" 0.020 -BOZ plan-5 "H1'1" 0.020 -BOZ plan-5 "H1'2" 0.020 -BOZ plan-6 "N2'" 0.020 -BOZ plan-6 "C7'" 0.020 -BOZ plan-6 "H2'1" 0.020 -BOZ plan-6 "H2'2" 0.020 -BOZ plan-7 C9 0.020 -BOZ plan-7 C8 0.020 -BOZ plan-7 "C8'" 0.020 -BOZ plan-7 O9 0.020 +BOZ plan-4 "N3'" 0.020 +BOZ plan-4 "N4'" 0.020 +BOZ plan-5 C8 0.020 +BOZ plan-5 "C8'" 0.020 +BOZ plan-5 C9 0.020 +BOZ plan-5 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BOZ ring-1 C1 YES +BOZ ring-1 C2 YES +BOZ ring-1 C3 YES +BOZ ring-1 C4 YES +BOZ ring-1 C5 YES +BOZ ring-1 C6 YES +BOZ ring-2 C4 YES +BOZ ring-2 C5 YES +BOZ ring-2 N3 YES +BOZ ring-2 N4 YES +BOZ ring-2 C8 YES +BOZ ring-3 C1' YES +BOZ ring-3 C2' YES +BOZ ring-3 C3' YES +BOZ ring-3 C4' YES +BOZ ring-3 C5' YES +BOZ ring-3 C6' YES +BOZ ring-4 C4' YES +BOZ ring-4 C5' YES +BOZ ring-4 N3' YES +BOZ ring-4 N4' YES +BOZ ring-4 C8' YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BOZ acedrg 290 "dictionary generator" +BOZ acedrg_database 12 "data source" +BOZ rdkit 2019.09.1 "Chemoinformatics tool" +BOZ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BOZ servalcat 0.4.62 'optimization tool' diff --git a/b/BTF.cif b/b/BTF.cif index affe35876c..b31ce30bca 100644 --- a/b/BTF.cif +++ b/b/BTF.cif @@ -7,84 +7,86 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BTF BTF '. ' NON-POLYMER 66 39 . +BTF BTF . NON-POLYMER 65 38 . data_comp_BTF + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BTF O2 O O 0.000 0.000 0.000 0.000 -BTF C25 C C 0.000 -0.939 -0.461 -0.677 -BTF N9 N NH1 0.000 -2.054 0.222 -1.060 -BTF H41 H H 0.000 -2.217 1.188 -0.815 -BTF C23 C CH1 0.000 -3.020 -0.587 -1.880 -BTF H37 H H 0.000 -3.062 -0.162 -2.892 -BTF N8 N NH1 0.000 -1.072 -1.695 -1.174 -BTF H40 H H 0.000 -0.380 -2.418 -1.035 -BTF C24 C CH1 0.000 -2.318 -1.916 -1.946 -BTF H38 H H 0.000 -2.079 -2.168 -2.989 -BTF C22 C CH2 0.000 -3.291 -2.912 -1.381 -BTF H35 H H 0.000 -2.774 -3.756 -0.921 -BTF H36 H H 0.000 -3.975 -3.280 -2.149 -BTF S1 S S2 0.000 -4.236 -2.005 -0.106 -BTF C21 C CH1 0.000 -4.466 -0.640 -1.303 -BTF H34 H H 0.000 -5.154 -0.970 -2.094 -BTF C20 C CH2 0.000 -4.876 0.809 -0.840 -BTF H32 H H 0.000 -4.154 1.549 -1.191 -BTF H33 H H 0.000 -4.953 0.863 0.248 -BTF C19 C CH2 0.000 -6.366 1.118 -1.520 -BTF H30 H H 0.000 -6.097 1.186 -2.576 -BTF H31 H H 0.000 -6.563 2.119 -1.130 -BTF C16 C CH2 0.000 -7.879 0.073 -1.333 -BTF H26 H H 0.000 -7.787 -0.775 -0.652 -BTF H27 H H 0.000 -8.343 -0.257 -2.265 -BTF C17 C CH2 0.000 -8.729 1.138 -0.698 -BTF H28 H H 0.000 -8.353 2.125 -0.977 -BTF H29 H H 0.000 -8.700 1.033 0.388 -BTF C18 C C 0.000 -10.170 0.982 -1.190 -BTF O1 O O 0.000 -11.190 1.127 -0.372 -BTF N7 N NH1 0.000 -10.401 0.503 -2.415 -BTF H39 H H 0.000 -9.983 0.937 -3.226 -BTF C15 C CH2 0.000 -11.225 -0.600 -2.549 -BTF H24 H H 0.000 -11.336 -1.085 -1.577 -BTF H25 H H 0.000 -10.774 -1.301 -3.255 -BTF C7 C CR6 0.000 -12.612 -0.163 -3.070 -BTF C8 C CR16 0.000 -13.516 0.548 -2.131 -BTF H6 H H 0.000 -13.201 0.737 -1.112 -BTF C9 C CR6 0.000 -14.852 0.999 -2.592 -BTF C4 C CR6 0.000 -15.850 1.723 -1.703 -BTF C5 C CR16 0.000 -15.584 2.061 -0.267 -BTF H4 H H 0.000 -14.638 1.795 0.188 -BTF C1 C CR6 0.000 -16.593 2.741 0.506 -BTF C26 C CH3 0.000 -16.492 3.031 2.015 -BTF H271 H H 0.000 -17.153 3.820 2.276 -BTF H261 H H 0.000 -16.753 2.163 2.568 -BTF H251 H H 0.000 -15.499 3.314 2.263 -BTF N2 N NR6 0.000 -15.263 0.729 -3.982 -BTF C10 C CR16 0.000 -14.377 0.015 -4.941 -BTF H7 H H 0.000 -14.706 -0.170 -5.957 -BTF C6 C CR16 0.000 -13.051 -0.435 -4.495 -BTF H5 H H 0.000 -12.393 -0.958 -5.179 -BTF FE1 FE FE 0.000 -17.236 1.496 -4.343 -BTF C11 C CSP 0.000 -17.472 0.897 -6.328 -BTF N3 N NS 0.000 -17.786 0.480 -7.569 -BTF C12 C CSP 0.000 -19.156 2.161 -4.825 -BTF N4 N NS 0.000 -20.440 2.682 -4.974 -BTF C13 C CSP 0.000 -16.553 3.244 -5.241 -BTF N5 N NS 0.000 -16.215 4.365 -5.946 -BTF C14 C CSP 0.000 -17.865 -0.399 -3.659 -BTF N6 N NS 0.000 -18.153 -1.669 -3.205 -BTF N1 N NR6 0.000 -17.142 2.097 -2.323 -BTF C3 C CR16 0.000 -18.164 2.773 -1.583 -BTF H3 H H 0.000 -19.104 3.036 -2.053 -BTF C2 C CR16 0.000 -17.901 3.117 -0.109 -BTF H2 H H 0.000 -18.655 3.627 0.477 +BTF FE1 FE1 FE FE 4.00 4.098 -0.356 -8.428 +BTF C1 C1 C CR6 0 7.920 -0.832 -5.568 +BTF C2 C2 C CR16 0 6.721 -0.493 -4.964 +BTF C3 C3 C CR16 0 5.572 -0.410 -5.727 +BTF N1 N1 N NRD6 0 5.531 -0.632 -7.046 +BTF C4 C4 C CR6 0 6.685 -0.976 -7.638 +BTF C5 C5 C CR16 0 7.888 -1.061 -6.939 +BTF C6 C6 C CR16 0 6.273 -1.523 -11.788 +BTF C7 C7 C CR6 0 7.226 -2.299 -11.150 +BTF C8 C8 C CR16 0 7.372 -2.133 -9.780 +BTF C9 C9 C CR6 0 6.588 -1.198 -9.107 +BTF N2 N2 N NRD6 0 5.643 -0.469 -9.723 +BTF C10 C10 C CR16 0 5.524 -0.630 -11.047 +BTF N3 N3 N NSP 0 1.834 0.164 -10.575 +BTF C11 C11 C C -1 2.727 -0.037 -9.724 +BTF N4 N4 N NSP 0 1.743 -0.170 -6.328 +BTF C12 C12 C C -1 2.675 -0.243 -7.157 +BTF N5 N5 N NSP 0 4.501 2.810 -8.195 +BTF C13 C13 C C -1 4.345 1.573 -8.286 +BTF N6 N6 N NSP 0 3.578 -3.524 -8.626 +BTF C14 C14 C C -1 3.775 -2.291 -8.560 +BTF C15 C15 C CH2 0 8.083 -3.291 -11.900 +BTF C16 C16 C CH2 0 12.465 -3.328 -12.916 +BTF C17 C17 C CH2 0 11.779 -2.293 -12.031 +BTF C18 C18 C C 0 10.480 -2.798 -11.443 +BTF C19 C19 C CH2 0 13.898 -3.008 -13.391 +BTF C20 C20 C CH2 0 15.065 -3.444 -12.492 +BTF C21 C21 C CH1 0 15.408 -4.939 -12.388 +BTF C22 C22 C CH2 0 16.848 -6.929 -11.664 +BTF C23 C23 C CH1 0 15.866 -5.750 -13.654 +BTF C24 C24 C CH1 0 16.627 -7.013 -13.174 +BTF C25 C25 C CR5 0 17.966 -5.828 -14.675 +BTF N7 N7 N NH1 0 9.403 -2.765 -12.237 +BTF O1 O1 O O 0 10.449 -3.234 -10.284 +BTF O2 O2 O O 0 18.931 -5.518 -15.390 +BTF N8 N8 N NH1 0 17.854 -6.949 -13.939 +BTF N9 N9 N NH1 0 16.846 -5.103 -14.500 +BTF S1 S1 S S2 0 16.791 -5.195 -11.235 +BTF C26 C26 C CH3 0 9.205 -0.937 -4.787 +BTF H2 H2 H H 0 6.688 -0.324 -4.040 +BTF H3 H3 H H 0 4.765 -0.179 -5.290 +BTF H4 H4 H H 0 8.680 -1.295 -7.388 +BTF H5 H5 H H 0 6.137 -1.603 -12.714 +BTF H6 H6 H H 0 8.011 -2.640 -9.313 +BTF H7 H7 H H 0 4.878 -0.107 -11.501 +BTF H24 H24 H H 0 7.625 -3.549 -12.730 +BTF H25 H25 H H 0 8.189 -4.101 -11.357 +BTF H26 H26 H H 0 11.911 -3.461 -13.715 +BTF H27 H27 H H 0 12.474 -4.186 -12.436 +BTF H28 H28 H H 0 11.600 -1.487 -12.561 +BTF H29 H29 H H 0 12.383 -2.043 -11.298 +BTF H30 H30 H H 0 13.965 -2.038 -13.530 +BTF H31 H31 H H 0 14.016 -3.414 -14.277 +BTF H32 H32 H H 0 14.883 -3.117 -11.586 +BTF H33 H33 H H 0 15.868 -2.978 -12.804 +BTF H34 H34 H H 0 14.607 -5.400 -12.007 +BTF H35 H35 H H 0 17.726 -7.317 -11.421 +BTF H36 H36 H H 0 16.140 -7.428 -11.184 +BTF H37 H37 H H 0 15.081 -6.009 -14.194 +BTF H38 H38 H H 0 16.126 -7.830 -13.406 +BTF H39 H39 H H 0 9.473 -2.413 -13.050 +BTF H40 H40 H H 0 18.468 -7.555 -13.928 +BTF H41 H41 H H 0 16.737 -4.338 -14.883 +BTF H251 H251 H H 0 9.777 -1.616 -5.184 +BTF H261 H261 H H 0 9.011 -1.182 -3.866 +BTF H271 H271 H H 0 9.665 -0.081 -4.801 loop_ _chem_comp_tree.comp_id @@ -92,157 +94,228 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BTF O2 n/a C25 START -BTF C25 O2 N8 . -BTF N9 C25 C23 . -BTF H41 N9 . . -BTF C23 N9 H37 . -BTF H37 C23 . . -BTF N8 C25 C24 . -BTF H40 N8 . . -BTF C24 N8 C22 . -BTF H38 C24 . . -BTF C22 C24 S1 . -BTF H35 C22 . . -BTF H36 C22 . . -BTF S1 C22 C21 . -BTF C21 S1 C20 . -BTF H34 C21 . . -BTF C20 C21 C19 . -BTF H32 C20 . . -BTF H33 C20 . . -BTF C19 C20 C16 . -BTF H30 C19 . . -BTF H31 C19 . . -BTF C16 C19 C17 . -BTF H26 C16 . . -BTF H27 C16 . . -BTF C17 C16 C18 . -BTF H28 C17 . . -BTF H29 C17 . . -BTF C18 C17 N7 . -BTF O1 C18 . . -BTF N7 C18 C15 . -BTF H39 N7 . . -BTF C15 N7 C7 . -BTF H24 C15 . . -BTF H25 C15 . . -BTF C7 C15 C8 . -BTF C8 C7 C9 . -BTF H6 C8 . . -BTF C9 C8 N2 . -BTF C4 C9 C5 . -BTF C5 C4 C1 . -BTF H4 C5 . . -BTF C1 C5 C26 . -BTF C26 C1 H251 . -BTF H271 C26 . . -BTF H261 C26 . . -BTF H251 C26 . . -BTF N2 C9 FE1 . -BTF C10 N2 C6 . -BTF H7 C10 . . -BTF C6 C10 H5 . -BTF H5 C6 . . -BTF FE1 N2 N1 . -BTF C11 FE1 N3 . -BTF N3 C11 . . -BTF C12 FE1 N4 . -BTF N4 C12 . . -BTF C13 FE1 N5 . -BTF N5 C13 . . -BTF C14 FE1 N6 . -BTF N6 C14 . . -BTF N1 FE1 C3 . -BTF C3 N1 C2 . -BTF H3 C3 . . -BTF C2 C3 H2 . -BTF H2 C2 . END -BTF C1 C2 . ADD -BTF N1 C4 . ADD -BTF C6 C7 . ADD -BTF C21 C23 . ADD -BTF C23 C24 . ADD +BTF O2 n/a C25 START +BTF C25 O2 N8 . +BTF N9 C25 C23 . +BTF H41 N9 . . +BTF C23 N9 H37 . +BTF H37 C23 . . +BTF N8 C25 C24 . +BTF H40 N8 . . +BTF C24 N8 C22 . +BTF H38 C24 . . +BTF C22 C24 S1 . +BTF H35 C22 . . +BTF H36 C22 . . +BTF S1 C22 C21 . +BTF C21 S1 C20 . +BTF H34 C21 . . +BTF C20 C21 C19 . +BTF H32 C20 . . +BTF H33 C20 . . +BTF C19 C20 C16 . +BTF H30 C19 . . +BTF H31 C19 . . +BTF C16 C19 C17 . +BTF H26 C16 . . +BTF H27 C16 . . +BTF C17 C16 C18 . +BTF H28 C17 . . +BTF H29 C17 . . +BTF C18 C17 N7 . +BTF O1 C18 . . +BTF N7 C18 C15 . +BTF H39 N7 . . +BTF C15 N7 C7 . +BTF H24 C15 . . +BTF H25 C15 . . +BTF C7 C15 C8 . +BTF C8 C7 C9 . +BTF H6 C8 . . +BTF C9 C8 N2 . +BTF C4 C9 C5 . +BTF C5 C4 C1 . +BTF H4 C5 . . +BTF C1 C5 C26 . +BTF C26 C1 H251 . +BTF H271 C26 . . +BTF H261 C26 . . +BTF H251 C26 . . +BTF N2 C9 FE1 . +BTF C10 N2 C6 . +BTF H7 C10 . . +BTF C6 C10 H5 . +BTF H5 C6 . . +BTF FE1 N2 N1 . +BTF C11 FE1 N3 . +BTF N3 C11 . . +BTF C12 FE1 N4 . +BTF N4 C12 . . +BTF C13 FE1 N5 . +BTF N5 C13 . . +BTF C14 FE1 N6 . +BTF N6 C14 . . +BTF N1 FE1 C3 . +BTF C3 N1 C2 . +BTF H3 C3 . . +BTF C2 C3 H2 . +BTF H2 C2 . END +BTF C1 C2 . ADD +BTF N1 C4 . ADD +BTF C6 C7 . ADD +BTF C21 C23 . ADD +BTF C23 C24 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BTF C1 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|H<1>,1|N<2>} +BTF C2 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +BTF C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +BTF N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +BTF C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +BTF C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +BTF C6 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +BTF C7 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,1|H<1>,1|N<2>} +BTF C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +BTF C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +BTF N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +BTF C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<4>,2|C<3>} +BTF N3 N(C) +BTF C11 C(N) +BTF N4 N(C) +BTF C12 C(N) +BTF N5 N(C) +BTF C13 C(N) +BTF N6 N(C) +BTF C14 C(N) +BTF C15 C(C[6a]C[6a]2)(NCH)(H)2 +BTF C16 C(CCHH)2(H)2 +BTF C17 C(CCHH)(CNO)(H)2 +BTF C18 C(CCHH)(NCH)(O) +BTF C19 C(CC[5]HH)(CCHH)(H)2 +BTF C20 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +BTF C21 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +BTF C22 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +BTF C23 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +BTF C24 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +BTF C25 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +BTF N7 N(CC[6a]HH)(CCO)(H) +BTF O1 O(CCN) +BTF O2 O(C[5]N[5]2) +BTF N8 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +BTF N9 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +BTF S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +BTF C26 C(C[6a]C[6a]2)(H)3 +BTF H2 H(C[6a]C[6a]2) +BTF H3 H(C[6a]C[6a]N[6a]) +BTF H4 H(C[6a]C[6a]2) +BTF H5 H(C[6a]C[6a]2) +BTF H6 H(C[6a]C[6a]2) +BTF H7 H(C[6a]C[6a]N[6a]) +BTF H24 H(CC[6a]HN) +BTF H25 H(CC[6a]HN) +BTF H26 H(CCCH) +BTF H27 H(CCCH) +BTF H28 H(CCCH) +BTF H29 H(CCCH) +BTF H30 H(CCCH) +BTF H31 H(CCCH) +BTF H32 H(CC[5]CH) +BTF H33 H(CC[5]CH) +BTF H34 H(C[5]C[5,5]S[5]C) +BTF H35 H(C[5]C[5,5]S[5]H) +BTF H36 H(C[5]C[5,5]S[5]H) +BTF H37 H(C[5,5]C[5,5]C[5]N[5]) +BTF H38 H(C[5,5]C[5,5]C[5]N[5]) +BTF H39 H(NCC) +BTF H40 H(N[5]C[5,5]C[5]) +BTF H41 H(N[5]C[5,5]C[5]) +BTF H251 H(CC[6a]HH) +BTF H261 H(CC[6a]HH) +BTF H271 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BTF C1 C2 double 1.390 0.020 1.390 0.020 -BTF C1 C5 single 1.390 0.020 1.390 0.020 -BTF C2 C3 single 1.390 0.020 1.390 0.020 -BTF C3 N1 double 1.337 0.020 1.337 0.020 -BTF N1 C4 single 1.410 0.020 1.410 0.020 -BTF N1 FE1 single 1.935 0.020 1.935 0.020 -BTF C5 C4 double 1.390 0.020 1.390 0.020 -BTF C4 C9 single 1.487 0.020 1.487 0.020 -BTF C6 C7 double 1.390 0.020 1.390 0.020 -BTF C6 C10 single 1.390 0.020 1.390 0.020 -BTF C8 C7 single 1.390 0.020 1.390 0.020 -BTF C7 C15 single 1.511 0.020 1.511 0.020 -BTF C9 C8 double 1.390 0.020 1.390 0.020 -BTF N2 C9 single 1.410 0.020 1.410 0.020 -BTF C10 N2 double 1.337 0.020 1.337 0.020 -BTF FE1 N2 single 1.935 0.020 1.935 0.020 -BTF C11 FE1 single 1.825 0.020 1.825 0.020 -BTF C12 FE1 single 1.825 0.020 1.825 0.020 -BTF C13 FE1 single 1.825 0.020 1.825 0.020 -BTF C14 FE1 single 1.825 0.020 1.825 0.020 -BTF N3 C11 triple 1.158 0.020 1.158 0.020 -BTF N4 C12 triple 1.158 0.020 1.158 0.020 -BTF N5 C13 triple 1.158 0.020 1.158 0.020 -BTF N6 C14 triple 1.158 0.020 1.158 0.020 -BTF C15 N7 single 1.450 0.020 1.450 0.020 -BTF C17 C16 single 1.524 0.020 1.524 0.020 -BTF C16 C19 single 1.524 0.020 1.524 0.020 -BTF C18 C17 single 1.510 0.020 1.510 0.020 -BTF N7 C18 single 1.330 0.020 1.330 0.020 -BTF O1 C18 double 1.220 0.020 1.220 0.020 -BTF C19 C20 single 1.524 0.020 1.524 0.020 -BTF C20 C21 single 1.524 0.020 1.524 0.020 -BTF C21 C23 single 1.524 0.020 1.524 0.020 -BTF C21 S1 single 1.765 0.020 1.765 0.020 -BTF C22 C24 single 1.524 0.020 1.524 0.020 -BTF S1 C22 single 1.762 0.020 1.762 0.020 -BTF C23 C24 single 1.524 0.020 1.524 0.020 -BTF C23 N9 single 1.450 0.020 1.450 0.020 -BTF C24 N8 single 1.450 0.020 1.450 0.020 -BTF C25 O2 double 1.220 0.020 1.220 0.020 -BTF N8 C25 single 1.330 0.020 1.330 0.020 -BTF N9 C25 single 1.330 0.020 1.330 0.020 -BTF C26 C1 single 1.506 0.020 1.506 0.020 -BTF H2 C2 single 1.082 0.013 0.975 0.010 -BTF H3 C3 single 1.082 0.013 0.975 0.010 -BTF H4 C5 single 1.082 0.013 0.975 0.010 -BTF H5 C6 single 1.082 0.013 0.975 0.010 -BTF H6 C8 single 1.082 0.013 0.975 0.010 -BTF H7 C10 single 1.082 0.013 0.975 0.010 -BTF H24 C15 single 1.089 0.010 0.989 0.005 -BTF H25 C15 single 1.089 0.010 0.989 0.005 -BTF H26 C16 single 1.089 0.010 0.989 0.005 -BTF H27 C16 single 1.089 0.010 0.989 0.005 -BTF H28 C17 single 1.089 0.010 0.989 0.005 -BTF H29 C17 single 1.089 0.010 0.989 0.005 -BTF H30 C19 single 1.089 0.010 0.989 0.005 -BTF H31 C19 single 1.089 0.010 0.989 0.005 -BTF H32 C20 single 1.089 0.010 0.989 0.005 -BTF H33 C20 single 1.089 0.010 0.989 0.005 -BTF H34 C21 single 1.089 0.010 0.989 0.005 -BTF H35 C22 single 1.089 0.010 0.989 0.005 -BTF H36 C22 single 1.089 0.010 0.989 0.005 -BTF H37 C23 single 1.089 0.010 0.989 0.005 -BTF H38 C24 single 1.089 0.010 0.989 0.005 -BTF H39 N7 single 1.016 0.010 0.899 0.007 -BTF H40 N8 single 1.016 0.010 0.899 0.007 -BTF H41 N9 single 1.016 0.010 0.899 0.007 -BTF H251 C26 single 1.089 0.010 0.989 0.005 -BTF H261 C26 single 1.089 0.010 0.989 0.005 -BTF H271 C26 single 1.089 0.010 0.989 0.005 +BTF N1 FE1 SING n 1.99 0.02 1.99 0.02 +BTF N2 FE1 SING n 1.99 0.02 1.99 0.02 +BTF FE1 C11 SING n 1.91 0.02 1.91 0.02 +BTF FE1 C12 SING n 1.91 0.02 1.91 0.02 +BTF FE1 C13 SING n 1.95 0.01 1.95 0.01 +BTF FE1 C14 SING n 1.95 0.05 1.95 0.05 +BTF C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +BTF C1 C5 SINGLE y 1.390 0.0171 1.390 0.0171 +BTF C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +BTF C3 N1 DOUBLE y 1.337 0.0100 1.337 0.0100 +BTF N1 C4 SINGLE y 1.344 0.0121 1.344 0.0121 +BTF C4 C5 DOUBLE y 1.390 0.0100 1.390 0.0100 +BTF C4 C9 SINGLE n 1.489 0.0100 1.489 0.0100 +BTF C6 C7 DOUBLE y 1.385 0.0104 1.385 0.0104 +BTF C6 C10 SINGLE y 1.382 0.0100 1.382 0.0100 +BTF C7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +BTF C7 C15 SINGLE n 1.509 0.0100 1.509 0.0100 +BTF C8 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +BTF C9 N2 SINGLE y 1.344 0.0121 1.344 0.0121 +BTF N2 C10 DOUBLE y 1.337 0.0100 1.337 0.0100 +BTF N3 C11 TRIPLE n 1.250 0.0200 1.250 0.0200 +BTF N4 C12 TRIPLE n 1.250 0.0200 1.250 0.0200 +BTF N5 C13 TRIPLE n 1.250 0.0200 1.250 0.0200 +BTF N6 C14 TRIPLE n 1.250 0.0200 1.250 0.0200 +BTF C15 N7 SINGLE n 1.457 0.0115 1.457 0.0115 +BTF C16 C17 SINGLE n 1.517 0.0200 1.517 0.0200 +BTF C16 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +BTF C17 C18 SINGLE n 1.510 0.0100 1.510 0.0100 +BTF C18 N7 SINGLE n 1.330 0.0100 1.330 0.0100 +BTF C18 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +BTF C19 C20 SINGLE n 1.530 0.0100 1.530 0.0100 +BTF C20 C21 SINGLE n 1.519 0.0178 1.519 0.0178 +BTF C21 C23 SINGLE n 1.556 0.0200 1.556 0.0200 +BTF C21 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +BTF C22 C24 SINGLE n 1.529 0.0100 1.529 0.0100 +BTF C22 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +BTF C23 C24 SINGLE n 1.547 0.0194 1.547 0.0194 +BTF C23 N9 SINGLE n 1.446 0.0100 1.446 0.0100 +BTF C24 N8 SINGLE n 1.447 0.0100 1.447 0.0100 +BTF C25 O2 DOUBLE n 1.240 0.0100 1.240 0.0100 +BTF C25 N8 SINGLE n 1.346 0.0100 1.346 0.0100 +BTF C25 N9 SINGLE n 1.346 0.0100 1.346 0.0100 +BTF C1 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +BTF C2 H2 SINGLE n 1.085 0.0150 0.940 0.0102 +BTF C3 H3 SINGLE n 1.085 0.0150 0.949 0.0200 +BTF C5 H4 SINGLE n 1.085 0.0150 0.941 0.0181 +BTF C6 H5 SINGLE n 1.085 0.0150 0.940 0.0102 +BTF C8 H6 SINGLE n 1.085 0.0150 0.941 0.0181 +BTF C10 H7 SINGLE n 1.085 0.0150 0.949 0.0200 +BTF C15 H24 SINGLE n 1.092 0.0100 0.981 0.0141 +BTF C15 H25 SINGLE n 1.092 0.0100 0.981 0.0141 +BTF C16 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +BTF C16 H27 SINGLE n 1.092 0.0100 0.982 0.0161 +BTF C17 H28 SINGLE n 1.092 0.0100 0.981 0.0172 +BTF C17 H29 SINGLE n 1.092 0.0100 0.981 0.0172 +BTF C19 H30 SINGLE n 1.092 0.0100 0.982 0.0163 +BTF C19 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +BTF C20 H32 SINGLE n 1.092 0.0100 0.980 0.0163 +BTF C20 H33 SINGLE n 1.092 0.0100 0.980 0.0163 +BTF C21 H34 SINGLE n 1.092 0.0100 1.000 0.0100 +BTF C22 H35 SINGLE n 1.092 0.0100 0.990 0.0100 +BTF C22 H36 SINGLE n 1.092 0.0100 0.990 0.0100 +BTF C23 H37 SINGLE n 1.092 0.0100 0.987 0.0184 +BTF C24 H38 SINGLE n 1.092 0.0100 0.987 0.0184 +BTF N7 H39 SINGLE n 1.013 0.0120 0.885 0.0200 +BTF N8 H40 SINGLE n 1.013 0.0120 0.863 0.0172 +BTF N9 H41 SINGLE n 1.013 0.0120 0.863 0.0172 +BTF C26 H251 SINGLE n 1.092 0.0100 0.972 0.0144 +BTF C26 H261 SINGLE n 1.092 0.0100 0.972 0.0144 +BTF C26 H271 SINGLE n 1.092 0.0100 0.972 0.0144 loop_ _chem_comp_angle.comp_id @@ -251,137 +324,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BTF O2 C25 N9 123.000 3.000 -BTF O2 C25 N8 123.000 3.000 -BTF N9 C25 N8 120.000 3.000 -BTF C25 N9 H41 120.000 3.000 -BTF C25 N9 C23 121.500 3.000 -BTF H41 N9 C23 118.500 3.000 -BTF N9 C23 H37 108.550 3.000 -BTF N9 C23 C21 110.000 3.000 -BTF N9 C23 C24 110.000 3.000 -BTF C21 C23 C24 111.000 3.000 -BTF H37 C23 C21 108.340 3.000 -BTF H37 C23 C24 108.340 3.000 -BTF C25 N8 H40 120.000 3.000 -BTF C25 N8 C24 121.500 3.000 -BTF H40 N8 C24 118.500 3.000 -BTF N8 C24 H38 108.550 3.000 -BTF N8 C24 C22 110.000 3.000 -BTF N8 C24 C23 110.000 3.000 -BTF H38 C24 C22 108.340 3.000 -BTF H38 C24 C23 108.340 3.000 -BTF C22 C24 C23 111.000 3.000 -BTF C24 C22 H35 109.470 3.000 -BTF C24 C22 H36 109.470 3.000 -BTF C24 C22 S1 109.500 3.000 -BTF H35 C22 H36 107.900 3.000 -BTF H35 C22 S1 109.500 3.000 -BTF H36 C22 S1 109.500 3.000 -BTF C22 S1 C21 88.769 3.000 -BTF S1 C21 H34 109.500 3.000 -BTF S1 C21 C20 109.500 3.000 -BTF S1 C21 C23 109.500 3.000 -BTF H34 C21 C20 108.340 3.000 -BTF H34 C21 C23 108.340 3.000 -BTF C20 C21 C23 111.000 3.000 -BTF C21 C20 H32 109.470 3.000 -BTF C21 C20 H33 109.470 3.000 -BTF C21 C20 C19 111.000 3.000 -BTF H32 C20 H33 107.900 3.000 -BTF H32 C20 C19 109.470 3.000 -BTF H33 C20 C19 109.470 3.000 -BTF C20 C19 H30 109.470 3.000 -BTF C20 C19 H31 109.470 3.000 -BTF C20 C19 C16 111.000 3.000 -BTF H30 C19 H31 107.900 3.000 -BTF H30 C19 C16 109.470 3.000 -BTF H31 C19 C16 109.470 3.000 -BTF C19 C16 H26 109.470 3.000 -BTF C19 C16 H27 109.470 3.000 -BTF C19 C16 C17 111.000 3.000 -BTF H26 C16 H27 107.900 3.000 -BTF H26 C16 C17 109.470 3.000 -BTF H27 C16 C17 109.470 3.000 -BTF C16 C17 H28 109.470 3.000 -BTF C16 C17 H29 109.470 3.000 -BTF C16 C17 C18 109.470 3.000 -BTF H28 C17 H29 107.900 3.000 -BTF H28 C17 C18 109.470 3.000 -BTF H29 C17 C18 109.470 3.000 -BTF C17 C18 O1 120.500 3.000 -BTF C17 C18 N7 116.500 3.000 -BTF O1 C18 N7 123.000 3.000 -BTF C18 N7 H39 120.000 3.000 -BTF C18 N7 C15 121.500 3.000 -BTF H39 N7 C15 118.500 3.000 -BTF N7 C15 H24 109.470 3.000 -BTF N7 C15 H25 109.470 3.000 -BTF N7 C15 C7 109.500 3.000 -BTF H24 C15 H25 107.900 3.000 -BTF H24 C15 C7 109.470 3.000 -BTF H25 C15 C7 109.470 3.000 -BTF C15 C7 C8 120.000 3.000 -BTF C15 C7 C6 120.000 3.000 -BTF C8 C7 C6 120.000 3.000 -BTF C7 C8 H6 120.000 3.000 -BTF C7 C8 C9 120.000 3.000 -BTF H6 C8 C9 120.000 3.000 -BTF C8 C9 C4 120.000 3.000 -BTF C8 C9 N2 120.000 3.000 -BTF C4 C9 N2 120.000 3.000 -BTF C9 C4 C5 120.000 3.000 -BTF C9 C4 N1 120.000 3.000 -BTF C5 C4 N1 120.000 3.000 -BTF C4 C5 H4 120.000 3.000 -BTF C4 C5 C1 120.000 3.000 -BTF H4 C5 C1 120.000 3.000 -BTF C5 C1 C26 120.000 3.000 -BTF C5 C1 C2 120.000 3.000 -BTF C26 C1 C2 120.000 3.000 -BTF C1 C26 H271 109.470 3.000 -BTF C1 C26 H261 109.470 3.000 -BTF C1 C26 H251 109.470 3.000 -BTF H271 C26 H261 109.470 3.000 -BTF H271 C26 H251 109.470 3.000 -BTF H261 C26 H251 109.470 3.000 -BTF C9 N2 C10 120.000 3.000 -BTF C9 N2 FE1 120.000 3.000 -BTF C10 N2 FE1 120.000 3.000 -BTF N2 C10 H7 120.000 3.000 -BTF N2 C10 C6 120.000 3.000 -BTF H7 C10 C6 120.000 3.000 -BTF C10 C6 H5 120.000 3.000 -BTF C10 C6 C7 120.000 3.000 -BTF H5 C6 C7 120.000 3.000 -BTF N2 FE1 C11 90.000 3.000 -BTF N2 FE1 C12 180.000 3.000 -BTF N2 FE1 C13 90.000 3.000 -BTF N2 FE1 C14 90.000 3.000 -BTF N2 FE1 N1 90.000 3.000 -BTF C11 FE1 C12 90.000 3.000 -BTF C11 FE1 C13 90.000 3.000 -BTF C12 FE1 C13 90.000 3.000 -BTF C11 FE1 C14 90.000 3.000 -BTF C12 FE1 C14 90.000 3.000 -BTF C13 FE1 C14 180.000 3.000 -BTF C11 FE1 N1 180.000 3.000 -BTF C12 FE1 N1 90.000 3.000 -BTF C13 FE1 N1 90.000 3.000 -BTF C14 FE1 N1 90.000 3.000 -BTF FE1 C11 N3 180.000 3.000 -BTF FE1 C12 N4 180.000 3.000 -BTF FE1 C13 N5 180.000 3.000 -BTF FE1 C14 N6 180.000 3.000 -BTF FE1 N1 C3 120.000 3.000 -BTF FE1 N1 C4 120.000 3.000 -BTF C3 N1 C4 120.000 3.000 -BTF N1 C3 H3 120.000 3.000 -BTF N1 C3 C2 120.000 3.000 -BTF H3 C3 C2 120.000 3.000 -BTF C3 C2 H2 120.000 3.000 -BTF C3 C2 C1 120.000 3.000 -BTF H2 C2 C1 120.000 3.000 +BTF FE1 C11 N3 180.00 5.0 +BTF FE1 C12 N4 180.00 5.0 +BTF FE1 C13 N5 180.00 5.0 +BTF FE1 C14 N6 180.00 5.0 +BTF C2 C1 C5 116.889 1.50 +BTF C2 C1 C26 121.858 1.50 +BTF C5 C1 C26 121.253 1.50 +BTF C1 C2 C3 119.434 1.50 +BTF C1 C2 H2 120.276 1.50 +BTF C3 C2 H2 120.293 1.50 +BTF C2 C3 N1 123.957 1.50 +BTF C2 C3 H3 118.277 1.50 +BTF N1 C3 H3 117.766 1.86 +BTF C3 N1 C4 117.237 1.50 +BTF N1 C4 C5 122.498 1.50 +BTF N1 C4 C9 116.576 1.50 +BTF C5 C4 C9 120.926 1.50 +BTF C1 C5 C4 119.981 1.50 +BTF C1 C5 H4 119.965 1.50 +BTF C4 C5 H4 120.054 1.50 +BTF C7 C6 C10 119.223 1.50 +BTF C7 C6 H5 120.405 1.50 +BTF C10 C6 H5 120.372 1.50 +BTF C6 C7 C8 117.607 1.50 +BTF C6 C7 C15 121.549 3.00 +BTF C8 C7 C15 120.844 2.06 +BTF C7 C8 C9 119.499 1.50 +BTF C7 C8 H6 120.296 1.50 +BTF C9 C8 H6 120.205 1.50 +BTF C4 C9 C8 120.929 1.50 +BTF C4 C9 N2 116.579 1.50 +BTF C8 C9 N2 122.491 1.50 +BTF C9 N2 C10 117.230 1.50 +BTF C6 C10 N2 123.950 1.50 +BTF C6 C10 H7 118.281 1.50 +BTF N2 C10 H7 117.769 1.86 +BTF C7 C15 N7 113.098 2.90 +BTF C7 C15 H24 109.042 1.50 +BTF C7 C15 H25 109.042 1.50 +BTF N7 C15 H24 108.941 1.50 +BTF N7 C15 H25 108.941 1.50 +BTF H24 C15 H25 107.905 1.50 +BTF C17 C16 C19 113.986 3.00 +BTF C17 C16 H26 108.843 1.50 +BTF C17 C16 H27 108.843 1.50 +BTF C19 C16 H26 108.606 1.80 +BTF C19 C16 H27 108.606 1.80 +BTF H26 C16 H27 107.566 1.82 +BTF C16 C17 C18 112.779 1.69 +BTF C16 C17 H28 108.951 1.50 +BTF C16 C17 H29 108.951 1.50 +BTF C18 C17 H28 108.933 1.50 +BTF C18 C17 H29 108.933 1.50 +BTF H28 C17 H29 107.827 1.56 +BTF C17 C18 N7 115.754 3.00 +BTF C17 C18 O1 121.691 1.50 +BTF N7 C18 O1 122.555 1.50 +BTF C16 C19 C20 112.579 3.00 +BTF C16 C19 H30 108.661 1.50 +BTF C16 C19 H31 108.661 1.50 +BTF C20 C19 H30 109.093 1.50 +BTF C20 C19 H31 109.093 1.50 +BTF H30 C19 H31 107.572 1.94 +BTF C19 C20 C21 114.367 3.00 +BTF C19 C20 H32 108.645 1.50 +BTF C19 C20 H33 108.645 1.50 +BTF C21 C20 H32 108.636 1.50 +BTF C21 C20 H33 108.636 1.50 +BTF H32 C20 H33 107.591 1.50 +BTF C20 C21 C23 115.638 3.00 +BTF C20 C21 S1 112.468 3.00 +BTF C20 C21 H34 107.958 1.50 +BTF C23 C21 S1 104.439 3.00 +BTF C23 C21 H34 108.008 1.50 +BTF S1 C21 H34 107.905 1.50 +BTF C24 C22 S1 106.405 3.00 +BTF C24 C22 H35 110.391 1.50 +BTF C24 C22 H36 110.391 1.50 +BTF S1 C22 H35 110.460 1.50 +BTF S1 C22 H36 110.460 1.50 +BTF H35 C22 H36 108.555 1.50 +BTF C21 C23 C24 108.461 1.50 +BTF C21 C23 N9 114.000 3.00 +BTF C21 C23 H37 110.742 1.50 +BTF C24 C23 N9 102.833 1.50 +BTF C24 C23 H37 110.728 1.50 +BTF N9 C23 H37 110.185 1.50 +BTF C22 C24 C23 108.476 3.00 +BTF C22 C24 N8 114.000 3.00 +BTF C22 C24 H38 110.608 1.50 +BTF C23 C24 N8 102.833 1.50 +BTF C23 C24 H38 110.728 1.50 +BTF N8 C24 H38 110.185 1.50 +BTF O2 C25 N8 125.896 1.55 +BTF O2 C25 N9 125.896 1.55 +BTF N8 C25 N9 108.208 1.50 +BTF C15 N7 C18 122.965 2.13 +BTF C15 N7 H39 118.591 3.00 +BTF C18 N7 H39 118.443 2.87 +BTF C24 N8 C25 113.758 1.58 +BTF C24 N8 H40 124.258 3.00 +BTF C25 N8 H40 121.984 3.00 +BTF C23 N9 C25 113.758 1.58 +BTF C23 N9 H41 124.258 3.00 +BTF C25 N9 H41 121.984 3.00 +BTF C21 S1 C22 89.912 3.00 +BTF C1 C26 H251 109.565 1.50 +BTF C1 C26 H261 109.565 1.50 +BTF C1 C26 H271 109.565 1.50 +BTF H251 C26 H261 109.334 1.91 +BTF H251 C26 H271 109.334 1.91 +BTF H261 C26 H271 109.334 1.91 +BTF C11 FE1 C13 89.667 2.655 +BTF C11 FE1 N2 95.148 2.003 +BTF C11 FE1 C14 89.667 2.655 +BTF C11 FE1 N1 175.466 1.994 +BTF C11 FE1 C12 88.193 2.682 +BTF C13 FE1 N2 90.363 2.224 +BTF C13 FE1 C14 177.248 1.939 +BTF C13 FE1 N1 90.363 2.224 +BTF C13 FE1 C12 89.667 2.655 +BTF N2 FE1 C14 90.363 2.224 +BTF N2 FE1 N1 81.633 1.222 +BTF N2 FE1 C12 175.466 1.994 +BTF C14 FE1 N1 90.363 2.224 +BTF C14 FE1 C12 89.667 2.655 +BTF N1 FE1 C12 95.148 2.003 loop_ _chem_comp_tor.comp_id @@ -393,43 +462,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BTF CONST_1 O2 C25 N9 C23 180.000 0.000 0 -BTF var_1 C25 N9 C23 C21 120.000 20.000 3 -BTF var_2 N9 C23 C24 N8 0.000 20.000 3 -BTF CONST_2 O2 C25 N8 C24 180.000 0.000 0 -BTF var_3 C25 N8 C24 C22 -120.000 20.000 3 -BTF var_4 N8 C24 C22 S1 90.000 20.000 3 -BTF var_5 C24 C22 S1 C21 60.000 20.000 1 -BTF var_6 C22 S1 C21 C20 -150.000 20.000 1 -BTF var_7 S1 C21 C23 N9 -90.000 20.000 3 -BTF var_8 S1 C21 C20 C19 -116.847 20.000 3 -BTF var_9 C21 C20 C19 C16 55.232 20.000 3 -BTF var_10 C20 C19 C16 C17 120.002 20.000 3 -BTF var_11 C19 C16 C17 C18 144.098 20.000 3 -BTF var_12 C16 C17 C18 N7 -31.126 20.000 3 -BTF CONST_3 C17 C18 N7 C15 180.000 0.000 0 -BTF var_13 C18 N7 C15 C7 104.030 20.000 3 -BTF var_14 N7 C15 C7 C8 -73.147 20.000 2 -BTF CONST_4 C15 C7 C8 C9 180.000 0.000 0 -BTF CONST_5 C7 C8 C9 N2 0.000 0.000 0 -BTF CONST_6 C8 C9 C4 C5 0.000 0.000 0 -BTF CONST_7 C9 C4 C5 C1 180.000 0.000 0 -BTF CONST_8 C4 C5 C1 C26 180.000 0.000 0 -BTF CONST_9 C5 C1 C2 C3 0.000 0.000 0 -BTF var_15 C5 C1 C26 H251 39.536 20.000 1 -BTF CONST_10 C8 C9 N2 FE1 180.000 0.000 0 -BTF CONST_11 C9 N2 C10 C6 0.000 0.000 0 -BTF CONST_12 N2 C10 C6 C7 0.000 0.000 0 -BTF CONST_13 C10 C6 C7 C15 180.000 0.000 0 -BTF CONST_14 C9 N2 FE1 N1 0.000 0.000 0 -BTF var_16 N3 C11 FE1 N2 180.000 20.000 1 -BTF var_17 N4 C12 FE1 N2 180.000 20.000 1 -BTF var_18 N5 C13 FE1 N2 180.000 20.000 1 -BTF var_19 N6 C14 FE1 N2 180.000 20.000 1 -BTF CONST_15 C4 N1 FE1 N2 0.000 0.000 0 -BTF CONST_16 FE1 N1 C4 C9 0.000 0.000 0 -BTF CONST_17 FE1 N1 C3 C2 180.000 0.000 0 -BTF CONST_18 N1 C3 C2 C1 0.000 0.000 0 +BTF const_17 C5 C1 C2 C3 0.000 0.0 1 +BTF const_20 C26 C1 C2 H2 0.000 0.0 1 +BTF sp2_sp3_31 C2 C1 C26 H251 150.000 20.0 6 +BTF const_41 C2 C1 C5 C4 0.000 0.0 1 +BTF const_44 C26 C1 C5 H4 0.000 0.0 1 +BTF const_15 C6 C10 N2 C9 0.000 0.0 1 +BTF const_21 C1 C2 C3 N1 0.000 0.0 1 +BTF const_24 H2 C2 C3 H3 0.000 0.0 1 +BTF sp2_sp3_14 C18 N7 C15 C7 120.000 20.0 6 +BTF sp3_sp3_31 C19 C16 C17 C18 180.000 10.0 3 +BTF sp3_sp3_40 C17 C16 C19 C20 180.000 10.0 3 +BTF sp2_sp3_20 N7 C18 C17 C16 120.000 20.0 6 +BTF sp2_sp2_53 C17 C18 N7 C15 180.000 5.0 2 +BTF sp2_sp2_56 O1 C18 N7 H39 180.000 5.0 2 +BTF sp3_sp3_49 C16 C19 C20 C21 180.000 10.0 3 +BTF sp3_sp3_58 C19 C20 C21 C23 180.000 10.0 3 +BTF sp3_sp3_4 C20 C21 C23 C24 -60.000 10.0 3 +BTF sp3_sp3_68 C20 C21 S1 C22 60.000 10.0 3 +BTF sp3_sp3_19 S1 C22 C24 C23 60.000 10.0 3 +BTF sp3_sp3_28 C24 C22 S1 C21 -60.000 10.0 3 +BTF sp3_sp3_10 C21 C23 C24 C22 -60.000 10.0 3 +BTF sp2_sp3_26 C25 N9 C23 C21 120.000 20.0 6 +BTF sp2_sp3_2 C25 N8 C24 C22 120.000 20.0 6 +BTF const_25 C2 C3 N1 C4 0.000 0.0 1 +BTF sp2_sp2_33 N9 C25 N8 C24 0.000 5.0 1 +BTF sp2_sp2_36 O2 C25 N8 H40 0.000 5.0 1 +BTF sp2_sp2_37 N8 C25 N9 C23 0.000 5.0 1 +BTF sp2_sp2_40 O2 C25 N9 H41 0.000 5.0 1 +BTF const_27 C5 C4 N1 C3 0.000 0.0 1 +BTF const_29 N1 C4 C5 C1 0.000 0.0 1 +BTF const_32 C9 C4 C5 H4 0.000 0.0 1 +BTF sp2_sp2_45 C5 C4 C9 C8 180.000 5.0 2 +BTF sp2_sp2_48 N1 C4 C9 N2 180.000 5.0 2 +BTF const_49 N2 C10 C6 C7 0.000 0.0 1 +BTF const_52 H7 C10 C6 H5 0.000 0.0 1 +BTF const_sp2_sp2_1 C10 C6 C7 C8 0.000 0.0 1 +BTF const_sp2_sp2_4 H5 C6 C7 C15 0.000 0.0 1 +BTF sp2_sp3_8 C6 C7 C15 N7 -90.000 20.0 6 +BTF const_sp2_sp2_5 C6 C7 C8 C9 0.000 0.0 1 +BTF const_sp2_sp2_8 C15 C7 C8 H6 0.000 0.0 1 +BTF const_sp2_sp2_9 C7 C8 C9 N2 0.000 0.0 1 +BTF const_12 H6 C8 C9 C4 0.000 0.0 1 +BTF const_13 C8 C9 N2 C10 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -439,62 +514,99 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -BTF chir_01 C21 C20 C23 S1 negativ . . . . . -BTF chir_02 C23 C21 C24 N9 positiv . . . . . -BTF chir_03 C24 C22 C23 N8 negativ . . . . . -BTF chir_04 FE1 N2 C12 C11 cross4 C13 N1 C14 . . +BTF chir_1 C21 S1 C23 C20 positive +BTF chir_2 C23 N9 C21 C24 positive +BTF chir_3 C24 N8 C22 C23 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BTF plan-1 C1 0.020 -BTF plan-1 C2 0.020 -BTF plan-1 C5 0.020 +BTF plan-1 C1 0.020 +BTF plan-1 C2 0.020 BTF plan-1 C26 0.020 -BTF plan-1 C3 0.020 -BTF plan-1 N1 0.020 -BTF plan-1 C4 0.020 -BTF plan-1 H2 0.020 -BTF plan-1 H3 0.020 -BTF plan-1 FE1 0.020 -BTF plan-1 C9 0.020 -BTF plan-1 H4 0.020 -BTF plan-1 C6 0.020 -BTF plan-1 C7 0.020 -BTF plan-1 C10 0.020 -BTF plan-1 H5 0.020 -BTF plan-1 C8 0.020 -BTF plan-1 N2 0.020 -BTF plan-1 C15 0.020 -BTF plan-1 H6 0.020 -BTF plan-1 H7 0.020 -BTF plan-2 C18 0.020 -BTF plan-2 C17 0.020 -BTF plan-2 N7 0.020 -BTF plan-2 O1 0.020 -BTF plan-2 H39 0.020 -BTF plan-3 C25 0.020 -BTF plan-3 O2 0.020 -BTF plan-3 N8 0.020 -BTF plan-3 N9 0.020 -BTF plan-3 H40 0.020 -BTF plan-3 H41 0.020 -BTF plan-4 N7 0.020 -BTF plan-4 C15 0.020 -BTF plan-4 C18 0.020 -BTF plan-4 H39 0.020 -BTF plan-5 N8 0.020 -BTF plan-5 C24 0.020 -BTF plan-5 C25 0.020 -BTF plan-5 H40 0.020 -BTF plan-6 N9 0.020 -BTF plan-6 C23 0.020 +BTF plan-1 C3 0.020 +BTF plan-1 C4 0.020 +BTF plan-1 C5 0.020 +BTF plan-1 C9 0.020 +BTF plan-1 H2 0.020 +BTF plan-1 H3 0.020 +BTF plan-1 H4 0.020 +BTF plan-1 N1 0.020 +BTF plan-2 C10 0.020 +BTF plan-2 C15 0.020 +BTF plan-2 C4 0.020 +BTF plan-2 C6 0.020 +BTF plan-2 C7 0.020 +BTF plan-2 C8 0.020 +BTF plan-2 C9 0.020 +BTF plan-2 H5 0.020 +BTF plan-2 H6 0.020 +BTF plan-2 H7 0.020 +BTF plan-2 N2 0.020 +BTF plan-3 C17 0.020 +BTF plan-3 C18 0.020 +BTF plan-3 N7 0.020 +BTF plan-3 O1 0.020 +BTF plan-4 C25 0.020 +BTF plan-4 N8 0.020 +BTF plan-4 N9 0.020 +BTF plan-4 O2 0.020 +BTF plan-5 C15 0.020 +BTF plan-5 C18 0.020 +BTF plan-5 H39 0.020 +BTF plan-5 N7 0.020 +BTF plan-6 C24 0.020 BTF plan-6 C25 0.020 -BTF plan-6 H41 0.020 +BTF plan-6 H40 0.020 +BTF plan-6 N8 0.020 +BTF plan-7 C23 0.020 +BTF plan-7 C25 0.020 +BTF plan-7 H41 0.020 +BTF plan-7 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BTF ring-1 C1 YES +BTF ring-1 C2 YES +BTF ring-1 C3 YES +BTF ring-1 N1 YES +BTF ring-1 C4 YES +BTF ring-1 C5 YES +BTF ring-2 C6 YES +BTF ring-2 C7 YES +BTF ring-2 C8 YES +BTF ring-2 C9 YES +BTF ring-2 N2 YES +BTF ring-2 C10 YES +BTF ring-3 C21 NO +BTF ring-3 C22 NO +BTF ring-3 C23 NO +BTF ring-3 C24 NO +BTF ring-3 S1 NO +BTF ring-4 C23 NO +BTF ring-4 C24 NO +BTF ring-4 C25 NO +BTF ring-4 N8 NO +BTF ring-4 N9 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BTF acedrg 290 "dictionary generator" +BTF acedrg_database 12 "data source" +BTF rdkit 2019.09.1 "Chemoinformatics tool" +BTF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BTF servalcat 0.4.62 'optimization tool' diff --git a/b/BVA.cif b/b/BVA.cif index 77faeb974a..3210f47d1e 100644 --- a/b/BVA.cif +++ b/b/BVA.cif @@ -7,41 +7,43 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BVA BVA 'TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO' NON-POLYMER 23 14 . +BVA BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE NON-POLYMER 22 13 . data_comp_BVA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BVA O12 O OH1 0.000 0.000 0.000 0.000 -BVA HO12 H H 0.000 0.871 -0.269 0.252 -BVA V16 V V 0.000 -1.468 -0.676 1.019 -BVA O10 O O2 0.000 -0.688 0.936 1.871 -BVA O9 O OH1 0.000 -2.938 -1.336 1.853 -BVA HO9 H H 0.000 -2.785 -1.934 2.556 -BVA O11 O OH1 0.000 -1.455 -2.124 -0.190 -BVA HO11 H H 0.000 -0.901 -2.858 0.019 -BVA O8 O O2 0.000 -0.225 -1.618 2.091 -BVA N13 N NH1 0.000 0.398 -0.699 2.865 -BVA HN13 H H 0.000 1.075 -1.010 3.547 -BVA C14 C C 0.000 0.152 0.573 2.756 -BVA C15 C CR6 0.000 0.820 1.539 3.654 -BVA C17 C CR16 0.000 0.542 2.887 3.499 -BVA H17 H H 0.000 -0.115 3.215 2.704 -BVA C21 C CR16 0.000 1.675 1.131 4.654 -BVA H21 H H 0.000 1.910 0.081 4.772 -BVA C20 C CR16 0.000 2.233 2.068 5.510 -BVA H20 H H 0.000 2.895 1.746 6.304 -BVA C19 C CR16 0.000 1.952 3.398 5.355 -BVA H19 H H 0.000 2.400 4.124 6.023 -BVA C18 C CR16 0.000 1.106 3.818 4.363 -BVA H18 H H 0.000 0.877 4.871 4.252 +BVA V16 V16 V V 4.00 26.902 1.326 37.851 +BVA C14 C14 C C 0 26.768 2.639 39.663 +BVA C17 C17 C CR16 0 26.833 5.011 40.457 +BVA C19 C19 C CR16 0 25.913 5.648 42.573 +BVA C21 C21 C CR16 0 25.822 3.363 41.866 +BVA C20 C20 C CR16 0 25.547 4.342 42.806 +BVA C18 C18 C CR16 0 26.554 5.984 41.403 +BVA O8 O8 O OC -1 27.918 0.920 39.067 +BVA O9 O9 O O -1 25.771 0.233 38.255 +BVA O10 O10 O O 0 26.159 2.575 38.601 +BVA O11 O11 O O -1 27.532 0.185 36.889 +BVA O12 O12 O O -1 28.228 2.552 37.049 +BVA N13 N13 N NH1 0 27.720 1.759 39.933 +BVA C15 C15 C CR6 0 26.469 3.691 40.682 +BVA H17 H17 H H 0 27.272 5.248 39.658 +BVA H19 H19 H H 0 25.724 6.313 43.216 +BVA H21 H21 H H 0 25.569 2.471 42.031 +BVA H20 H20 H H 0 25.108 4.112 43.608 +BVA H18 H18 H H 0 26.805 6.879 41.244 +BVA HO9 HO9 H H 0 25.000 0.492 37.958 +BVA HO11 HO11 H H 0 27.070 0.137 36.158 +BVA HO12 HO12 H H 0 27.821 3.243 36.722 +BVA HN13 HN13 H H 0 28.179 1.772 40.682 loop_ _chem_comp_tree.comp_id @@ -49,65 +51,93 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BVA O12 n/a V16 START -BVA HO12 O12 . . -BVA V16 O12 O8 . -BVA O10 V16 . . -BVA O9 V16 HO9 . -BVA HO9 O9 . . -BVA O11 V16 HO11 . -BVA HO11 O11 . . -BVA O8 V16 N13 . -BVA N13 O8 C14 . -BVA HN13 N13 . . -BVA C14 N13 C15 . -BVA C15 C14 C21 . -BVA C17 C15 H17 . -BVA H17 C17 . . -BVA C21 C15 C20 . -BVA H21 C21 . . -BVA C20 C21 C19 . -BVA H20 C20 . . -BVA C19 C20 C18 . -BVA H19 C19 . . -BVA C18 C19 H18 . -BVA H18 C18 . END -BVA C14 O10 . ADD -BVA C17 C18 . ADD +BVA O12 n/a V16 START +BVA HO12 O12 . . +BVA V16 O12 O8 . +BVA O10 V16 . . +BVA O9 V16 HO9 . +BVA HO9 O9 . . +BVA O11 V16 HO11 . +BVA HO11 O11 . . +BVA O8 V16 N13 . +BVA N13 O8 C14 . +BVA HN13 N13 . . +BVA C14 N13 C15 . +BVA C15 C14 C21 . +BVA C17 C15 H17 . +BVA H17 C17 . . +BVA C21 C15 C20 . +BVA H21 C21 . . +BVA C20 C21 C19 . +BVA H20 C20 . . +BVA C19 C20 C18 . +BVA H19 C19 . . +BVA C18 C19 H18 . +BVA H18 C18 . END +BVA C14 O10 . ADD +BVA C17 C18 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BVA C14 C(C[6a]C[6a]2)(NHO)(O) +BVA C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BVA C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BVA C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BVA C20 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BVA C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BVA O8 O(NCH) +BVA O9 O(H) +BVA O10 O(CC[6a]N) +BVA O11 O(H) +BVA O12 O(H) +BVA N13 N(CC[6a]O)(H)(O) +BVA C15 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +BVA H17 H(C[6a]C[6a]2) +BVA H19 H(C[6a]C[6a]2) +BVA H21 H(C[6a]C[6a]2) +BVA H20 H(C[6a]C[6a]2) +BVA H18 H(C[6a]C[6a]2) +BVA HO9 H(O) +BVA HO11 H(O) +BVA HO12 H(O) +BVA HN13 H(NCO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BVA C14 O10 double 1.454 0.020 1.454 0.020 -BVA C14 N13 single 1.330 0.020 1.330 0.020 -BVA C15 C14 single 1.500 0.020 1.500 0.020 -BVA C17 C15 double 1.390 0.020 1.390 0.020 -BVA C17 C18 single 1.390 0.020 1.390 0.020 -BVA H17 C17 single 1.082 0.013 0.975 0.010 -BVA C18 C19 double 1.390 0.020 1.390 0.020 -BVA C19 C20 single 1.390 0.020 1.390 0.020 -BVA H19 C19 single 1.082 0.013 0.975 0.010 -BVA C21 C15 single 1.390 0.020 1.390 0.020 -BVA C20 C21 double 1.390 0.020 1.390 0.020 -BVA H21 C21 single 1.082 0.013 0.975 0.010 -BVA H20 C20 single 1.082 0.013 0.975 0.010 -BVA H18 C18 single 1.082 0.013 0.975 0.010 -BVA O8 V16 single 2.004 0.020 2.004 0.020 -BVA N13 O8 single 1.335 0.020 1.335 0.020 -BVA O9 V16 single 2.105 0.020 2.105 0.020 -BVA HO9 O9 single 0.970 0.012 0.839 0.014 -BVA O10 V16 single 2.004 0.020 2.004 0.020 -BVA O11 V16 single 2.105 0.020 2.105 0.020 -BVA HO11 O11 single 0.970 0.012 0.839 0.014 -BVA V16 O12 single 2.105 0.020 2.105 0.020 -BVA HO12 O12 single 0.970 0.012 0.839 0.014 -BVA HN13 N13 single 1.016 0.010 0.899 0.007 +BVA O8 V16 SING n 1.62 0.03 1.62 0.03 +BVA O9 V16 SING n 1.62 0.03 1.62 0.03 +BVA O10 V16 SING n 1.62 0.03 1.62 0.03 +BVA O11 V16 SING n 1.62 0.03 1.62 0.03 +BVA O12 V16 SING n 1.94 0.15 1.94 0.15 +BVA C14 O10 DOUBLE n 1.227 0.0112 1.227 0.0112 +BVA C14 N13 SINGLE n 1.329 0.0200 1.329 0.0200 +BVA C14 C15 SINGLE n 1.494 0.0100 1.494 0.0100 +BVA C17 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 +BVA C17 C18 SINGLE y 1.385 0.0100 1.385 0.0100 +BVA C19 C18 DOUBLE y 1.376 0.0130 1.376 0.0130 +BVA C19 C20 SINGLE y 1.376 0.0151 1.376 0.0151 +BVA C21 C15 SINGLE y 1.388 0.0100 1.388 0.0100 +BVA C21 C20 DOUBLE y 1.385 0.0100 1.385 0.0100 +BVA O8 N13 SINGLE n 1.223 0.0133 1.223 0.0133 +BVA C17 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +BVA C19 H19 SINGLE n 1.085 0.0150 0.944 0.0170 +BVA C21 H21 SINGLE n 1.085 0.0150 0.942 0.0169 +BVA C20 H20 SINGLE n 1.085 0.0150 0.943 0.0175 +BVA C18 H18 SINGLE n 1.085 0.0150 0.943 0.0175 +BVA O9 HO9 SINGLE n 0.972 0.0180 0.866 0.0200 +BVA O11 HO11 SINGLE n 0.972 0.0180 0.866 0.0200 +BVA O12 HO12 SINGLE n 0.972 0.0180 0.866 0.0200 +BVA N13 HN13 SINGLE n 1.013 0.0120 0.877 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,45 +146,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BVA HO12 O12 V16 120.000 3.000 -BVA O12 V16 O10 60.000 3.000 -BVA O12 V16 O9 180.000 3.000 -BVA O12 V16 O11 60.000 3.000 -BVA O12 V16 O8 90.000 3.000 -BVA O10 V16 O9 120.000 3.000 -BVA O10 V16 O11 120.000 3.000 -BVA O9 V16 O11 120.000 3.000 -BVA O10 V16 O8 90.000 3.000 -BVA O9 V16 O8 90.000 3.000 -BVA O11 V16 O8 90.000 3.000 -BVA V16 O10 C14 120.000 3.000 -BVA V16 O9 HO9 120.000 3.000 -BVA V16 O11 HO11 120.000 3.000 -BVA V16 O8 N13 120.000 3.000 -BVA O8 N13 HN13 120.000 3.000 -BVA O8 N13 C14 120.000 3.000 -BVA HN13 N13 C14 120.000 3.000 -BVA N13 C14 C15 120.000 3.000 -BVA N13 C14 O10 118.000 3.000 -BVA C15 C14 O10 120.000 3.000 -BVA C14 C15 C17 120.000 3.000 -BVA C14 C15 C21 120.000 3.000 -BVA C17 C15 C21 120.000 3.000 -BVA C15 C17 H17 120.000 3.000 -BVA C15 C17 C18 120.000 3.000 -BVA H17 C17 C18 120.000 3.000 -BVA C15 C21 H21 120.000 3.000 -BVA C15 C21 C20 120.000 3.000 -BVA H21 C21 C20 120.000 3.000 -BVA C21 C20 H20 120.000 3.000 -BVA C21 C20 C19 120.000 3.000 -BVA H20 C20 C19 120.000 3.000 -BVA C20 C19 H19 120.000 3.000 -BVA C20 C19 C18 120.000 3.000 -BVA H19 C19 C18 120.000 3.000 -BVA C19 C18 H18 120.000 3.000 -BVA C19 C18 C17 120.000 3.000 -BVA H18 C18 C17 120.000 3.000 +BVA V16 O8 N13 109.47 5.0 +BVA V16 O9 HO9 109.47 5.0 +BVA V16 O10 C14 109.47 5.0 +BVA V16 O11 HO11 109.47 5.0 +BVA V16 O12 HO12 109.47 5.0 +BVA O10 C14 N13 121.614 1.98 +BVA O10 C14 C15 121.208 1.50 +BVA N13 C14 C15 117.177 1.50 +BVA C15 C17 C18 120.274 1.50 +BVA C15 C17 H17 119.932 1.50 +BVA C18 C17 H17 119.794 1.50 +BVA C18 C19 C20 119.930 1.50 +BVA C18 C19 H19 120.035 1.50 +BVA C20 C19 H19 120.035 1.50 +BVA C15 C21 C20 120.274 1.50 +BVA C15 C21 H21 119.932 1.50 +BVA C20 C21 H21 119.794 1.50 +BVA C19 C20 C21 120.238 1.50 +BVA C19 C20 H20 119.936 1.50 +BVA C21 C20 H20 119.826 1.50 +BVA C17 C18 C19 120.238 1.50 +BVA C17 C18 H18 119.826 1.50 +BVA C19 C18 H18 119.936 1.50 +BVA C14 N13 O8 119.306 3.00 +BVA C14 N13 HN13 120.253 3.00 +BVA O8 N13 HN13 120.441 3.00 +BVA C14 C15 C17 120.478 3.00 +BVA C14 C15 C21 120.478 3.00 +BVA C17 C15 C21 119.045 1.50 +BVA O11 V16 O9 89.646 7.986 +BVA O11 V16 O8 89.646 7.986 +BVA O11 V16 O10 167.611 8.927 +BVA O11 V16 O12 89.646 7.986 +BVA O9 V16 O8 89.646 7.986 +BVA O9 V16 O10 89.646 7.986 +BVA O9 V16 O12 168.529 10.065 +BVA O8 V16 O10 89.646 7.986 +BVA O8 V16 O12 89.646 7.986 +BVA O10 V16 O12 89.646 7.986 loop_ _chem_comp_tor.comp_id @@ -166,60 +196,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BVA var_1 HO12 O12 V16 O8 0.000 20.000 1 -BVA var_2 C14 O10 V16 O8 0.000 20.000 1 -BVA var_3 HO9 O9 V16 O8 0.000 20.000 1 -BVA var_4 HO11 O11 V16 O8 0.000 20.000 1 -BVA var_5 N13 O8 V16 O10 0.000 20.000 1 -BVA var_6 V16 O8 N13 C14 0.000 20.000 1 -BVA CONST_1 O8 N13 C14 C15 180.000 0.000 0 -BVA var_7 N13 C14 O10 V16 0.000 20.000 1 -BVA var_8 N13 C14 C15 C21 -2.451 20.000 1 -BVA CONST_2 C14 C15 C17 C18 180.000 0.000 0 -BVA CONST_3 C15 C17 C18 C19 0.000 0.000 0 -BVA CONST_4 C14 C15 C21 C20 180.000 0.000 0 -BVA CONST_5 C15 C21 C20 C19 0.000 0.000 0 -BVA CONST_6 C21 C20 C19 C18 0.000 0.000 0 -BVA CONST_7 C20 C19 C18 C17 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -BVA chir_01 V16 O8 . O12 cross6 O10 . O9 . O11 +BVA sp2_sp2_21 C15 C14 N13 O8 180.000 5.0 2 +BVA sp2_sp2_24 O10 C14 N13 HN13 180.000 5.0 2 +BVA sp2_sp2_25 N13 C14 C15 C17 180.000 5.0 2 +BVA sp2_sp2_28 O10 C14 C15 C21 180.000 5.0 2 +BVA const_sp2_sp2_1 C21 C15 C17 C18 0.000 0.0 1 +BVA const_sp2_sp2_4 C14 C15 C17 H17 0.000 0.0 1 +BVA const_29 C15 C17 C18 C19 0.000 0.0 1 +BVA const_32 H17 C17 C18 H18 0.000 0.0 1 +BVA const_13 C18 C19 C20 C21 0.000 0.0 1 +BVA const_16 H19 C19 C20 H20 0.000 0.0 1 +BVA const_17 C17 C18 C19 C20 0.000 0.0 1 +BVA const_20 H18 C18 C19 H19 0.000 0.0 1 +BVA const_sp2_sp2_5 C17 C15 C21 C20 0.000 0.0 1 +BVA const_sp2_sp2_8 C14 C15 C21 H21 0.000 0.0 1 +BVA const_sp2_sp2_9 C19 C20 C21 C15 0.000 0.0 1 +BVA const_12 H20 C20 C21 H21 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BVA plan-1 C14 0.020 -BVA plan-1 O10 0.020 -BVA plan-1 N13 0.020 -BVA plan-1 C15 0.020 -BVA plan-1 HN13 0.020 -BVA plan-2 C17 0.020 -BVA plan-2 C18 0.020 -BVA plan-2 C15 0.020 -BVA plan-2 H17 0.020 -BVA plan-2 C19 0.020 -BVA plan-2 C21 0.020 -BVA plan-2 C20 0.020 -BVA plan-2 H19 0.020 -BVA plan-2 H21 0.020 -BVA plan-2 H20 0.020 -BVA plan-2 H18 0.020 -BVA plan-2 C14 0.020 -BVA plan-3 N13 0.020 -BVA plan-3 C14 0.020 -BVA plan-3 O8 0.020 +BVA plan-1 C14 0.020 +BVA plan-1 C15 0.020 +BVA plan-1 C17 0.020 +BVA plan-1 C18 0.020 +BVA plan-1 C19 0.020 +BVA plan-1 C20 0.020 +BVA plan-1 C21 0.020 +BVA plan-1 H17 0.020 +BVA plan-1 H18 0.020 +BVA plan-1 H19 0.020 +BVA plan-1 H20 0.020 +BVA plan-1 H21 0.020 +BVA plan-2 C14 0.020 +BVA plan-2 C15 0.020 +BVA plan-2 N13 0.020 +BVA plan-2 O10 0.020 +BVA plan-3 C14 0.020 BVA plan-3 HN13 0.020 +BVA plan-3 N13 0.020 +BVA plan-3 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BVA ring-1 C17 YES +BVA ring-1 C19 YES +BVA ring-1 C21 YES +BVA ring-1 C20 YES +BVA ring-1 C18 YES +BVA ring-1 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BVA acedrg 290 "dictionary generator" +BVA acedrg_database 12 "data source" +BVA rdkit 2019.09.1 "Chemoinformatics tool" +BVA servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BVA servalcat 0.4.62 'optimization tool' diff --git a/b/BVQ.cif b/b/BVQ.cif new file mode 100644 index 0000000000..93c7dbd949 --- /dev/null +++ b/b/BVQ.cif @@ -0,0 +1,1215 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BVQ BVQ NORPSEUDO-B12 NON-POLYMER 169 88 . + +data_comp_BVQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BVQ CO CO CO CO 1.00 2.940 -54.719 -16.399 +BVQ P P P P 0 10.262 -60.070 -20.694 +BVQ C1 C1 C CT 0 5.119 -52.999 -16.587 +BVQ C2 C2 C CT 0 5.706 -51.726 -15.732 +BVQ O2 O2 O O2 0 10.998 -58.784 -20.061 +BVQ C3 C3 C CH1 0 5.345 -52.143 -14.246 +BVQ O3 O3 O O2 0 8.867 -59.450 -21.192 +BVQ C4 C4 C CR5 0 4.061 -52.934 -14.483 +BVQ O4 O4 O O 0 11.061 -60.530 -21.867 +BVQ C5 C5 C C 0 2.983 -53.167 -13.663 +BVQ O5 O5 O OP -1 9.931 -61.080 -19.647 +BVQ C6 C6 C CR5 0 2.477 -54.462 -13.537 +BVQ C7 C7 C CT 0 2.112 -55.280 -12.280 +BVQ C8 C8 C CH1 0 2.273 -56.744 -12.841 +BVQ C9 C9 C CR5 0 2.000 -56.487 -14.318 +BVQ C10 C10 C C1 0 1.553 -57.426 -15.236 +BVQ C11 C11 C CR5 0 1.687 -57.365 -16.629 +BVQ C12 C12 C CT 0 1.229 -58.416 -17.646 +BVQ C13 C13 C CH1 0 2.043 -57.940 -18.890 +BVQ C14 C14 C CR5 0 2.198 -56.447 -18.577 +BVQ C15 C15 C C 0 2.225 -55.356 -19.447 +BVQ C16 C16 C CR5 0 3.156 -54.307 -19.292 +BVQ C17 C17 C CT 0 4.014 -53.469 -20.271 +BVQ C18 C18 C CH1 0 5.006 -52.729 -19.281 +BVQ C19 C19 C CH1 0 4.310 -52.800 -17.891 +BVQ N1B N1B N NR5 0 13.461 -56.579 -19.143 +BVQ C1P C1P C CH2 0 7.353 -58.403 -22.741 +BVQ C1R C1R C CH1 0 12.318 -56.619 -18.233 +BVQ C20 C20 C CH3 0 5.920 -54.311 -16.651 +BVQ N21 N21 N NRD5 0 4.012 -53.408 -15.692 +BVQ N22 N22 N NRD5 0 2.287 -55.215 -14.667 +BVQ N23 N23 N NRD5 -1 2.253 -56.279 -17.226 +BVQ N24 N24 N NRD5 0 3.359 -53.924 -18.064 +BVQ C25 C25 C CH3 0 7.212 -51.521 -16.008 +BVQ C26 C26 C CH2 0 4.988 -50.343 -16.002 +BVQ C27 C27 C C 0 5.479 -49.085 -15.290 +BVQ O28 O28 O O 0 5.051 -48.804 -14.165 +BVQ N29 N29 N NH2 0 6.331 -48.275 -15.919 +BVQ C2B C2B C CR15 0 13.377 -56.580 -20.496 +BVQ C2P C2P C CH2 0 8.788 -58.546 -22.295 +BVQ C2R C2R C CH1 0 11.821 -58.014 -17.866 +BVQ C30 C30 C CH2 0 6.320 -52.924 -13.310 +BVQ C31 C31 C CH2 0 7.168 -52.089 -12.336 +BVQ C32 C32 C C 0 8.460 -52.761 -11.910 +BVQ N33 N33 N NH2 0 8.476 -53.454 -10.777 +BVQ O34 O34 O O 0 9.467 -52.650 -12.619 +BVQ C35 C35 C CH3 0 2.259 -51.983 -13.033 +BVQ C36 C36 C CH3 0 3.056 -54.938 -11.104 +BVQ C37 C37 C CH2 0 0.607 -55.177 -11.812 +BVQ C38 C38 C C 0 -0.026 -53.827 -11.517 +BVQ O39 O39 O O 0 -0.762 -53.329 -12.377 +BVQ N3B N3B N NRD5 0 14.537 -56.539 -21.100 +BVQ C3R C3R C CH1 0 10.619 -58.215 -18.809 +BVQ N40 N40 N NH2 0 0.185 -53.214 -10.353 +BVQ C41 C41 C CH2 0 3.613 -57.523 -12.694 +BVQ C42 C42 C CH2 0 3.483 -59.054 -12.687 +BVQ C43 C43 C C 0 4.770 -59.776 -12.335 +BVQ O44 O44 O O 0 5.562 -60.084 -13.233 +BVQ N45 N45 N NH2 0 5.008 -60.061 -11.060 +BVQ C46 C46 C CH3 0 -0.293 -58.283 -17.872 +BVQ C47 C47 C CH3 0 1.515 -59.860 -17.164 +BVQ C48 C48 C CH2 0 3.405 -58.552 -19.320 +BVQ C49 C49 C CH2 0 4.625 -58.468 -18.389 +BVQ N4B N4B N NRD6 0 16.808 -56.468 -20.264 +BVQ C4R C4R C CH1 0 10.079 -56.796 -19.035 +BVQ C50 C50 C C 0 5.593 -59.627 -18.538 +BVQ O51 O51 O O 0 6.388 -59.637 -19.485 +BVQ N52 N52 N NH2 0 5.558 -60.610 -17.645 +BVQ C53 C53 C CH3 0 1.122 -55.235 -20.494 +BVQ C54 C54 C CH3 0 3.087 -52.484 -21.040 +BVQ C55 C55 C CH2 0 4.770 -54.345 -21.319 +BVQ C56 C56 C CH2 0 5.548 -55.588 -20.842 +BVQ C57 C57 C C 0 6.444 -56.248 -21.873 +BVQ O58 O58 O O 0 7.079 -55.564 -22.696 +BVQ N59 N59 N NH1 0 6.542 -57.590 -21.830 +BVQ C5B C5B C CR16 0 17.473 -56.450 -19.122 +BVQ C5R C5R C CH2 0 8.934 -56.337 -18.154 +BVQ C60 C60 C CH2 0 5.562 -51.326 -19.640 +BVQ C61 C61 C C 0 6.479 -51.266 -20.857 +BVQ N62 N62 N NH2 0 6.051 -50.618 -21.940 +BVQ O63 O63 O O 0 7.594 -51.800 -20.820 +BVQ N6B N6B N NRD6 0 16.994 -56.470 -17.873 +BVQ O6R O6R O O2 0 11.212 -55.926 -18.819 +BVQ N7A N7A N NH2 0 15.221 -56.536 -16.421 +BVQ C7B C7B C CR6 0 15.652 -56.514 -17.686 +BVQ O7R O7R O OH1 0 12.830 -58.991 -18.036 +BVQ C8B C8B C CR56 0 14.820 -56.537 -18.845 +BVQ O8R O8R O OH1 0 7.763 -57.112 -18.350 +BVQ C9B C9B C CR56 0 15.472 -56.512 -20.093 +BVQ H3 H3 H H 0 5.061 -51.336 -13.763 +BVQ H8 H8 H H 0 1.540 -57.324 -12.504 +BVQ H10 H10 H H 0 1.181 -58.210 -14.868 +BVQ H13 H13 H H 0 1.453 -57.991 -19.687 +BVQ H18 H18 H H 0 5.810 -53.303 -19.188 +BVQ H19 H19 H H 0 3.781 -51.976 -17.784 +BVQ H1P H1P H H 0 6.948 -59.292 -22.806 +BVQ H1PA H1PA H H 0 7.330 -57.999 -23.632 +BVQ H1R H1R H H 0 12.557 -56.135 -17.399 +BVQ H20 H20 H H 0 5.379 -55.031 -17.029 +BVQ H20A H20A H H 0 6.202 -54.578 -15.763 +BVQ H20B H20B H H 0 6.712 -54.191 -17.208 +BVQ H25 H25 H H 0 7.341 -51.219 -16.925 +BVQ H25A H25A H H 0 7.697 -52.354 -15.880 +BVQ H25B H25B H H 0 7.576 -50.856 -15.396 +BVQ H26 H26 H H 0 4.025 -50.445 -15.793 +BVQ H26A H26A H H 0 5.040 -50.155 -16.971 +BVQ HN29 HN29 H H 0 6.612 -47.533 -15.522 +BVQ HN2A HN2A H H 0 6.632 -48.473 -16.733 +BVQ H2B H2B H H 0 12.556 -56.606 -20.957 +BVQ H2P H2P H H 0 9.330 -58.888 -23.041 +BVQ H2PA H2PA H H 0 9.142 -57.668 -22.028 +BVQ H2R H2R H H 0 11.495 -58.015 -16.929 +BVQ H30 H30 H H 0 6.929 -53.462 -13.862 +BVQ H30A H30A H H 0 5.789 -53.558 -12.773 +BVQ H31 H31 H H 0 6.638 -51.900 -11.548 +BVQ H31A H31A H H 0 7.387 -51.242 -12.753 +BVQ HN33 HN33 H H 0 9.229 -53.848 -10.521 +BVQ HN3A HN3A H H 0 7.753 -53.537 -10.265 +BVQ H35 H35 H H 0 2.690 -51.153 -13.289 +BVQ H35A H35A H H 0 2.278 -52.071 -12.067 +BVQ H35B H35B H H 0 1.339 -51.971 -13.337 +BVQ H36 H36 H H 0 2.969 -55.611 -10.400 +BVQ H36A H36A H H 0 2.821 -54.062 -10.741 +BVQ H36B H36B H H 0 3.980 -54.912 -11.419 +BVQ H37 H37 H H 0 0.509 -55.717 -11.010 +BVQ H37A H37A H H 0 0.051 -55.593 -12.490 +BVQ H3R H3R H H 0 9.949 -58.781 -18.357 +BVQ HN40 HN40 H H 0 -0.188 -52.425 -10.194 +BVQ HN4A HN4A H H 0 0.697 -53.587 -9.731 +BVQ H41 H41 H H 0 4.054 -57.262 -11.860 +BVQ H41A H41A H H 0 4.212 -57.266 -13.434 +BVQ H42 H42 H H 0 3.193 -59.345 -13.562 +BVQ H42A H42A H H 0 2.801 -59.309 -12.048 +BVQ HN45 HN45 H H 0 5.757 -60.486 -10.844 +BVQ HN4B HN4B H H 0 4.438 -59.839 -10.414 +BVQ H46 H46 H H 0 -0.579 -58.893 -18.583 +BVQ H46A H46A H H 0 -0.510 -57.365 -18.130 +BVQ H46B H46B H H 0 -0.772 -58.501 -17.047 +BVQ H47 H47 H H 0 0.909 -60.095 -16.432 +BVQ H47A H47A H H 0 2.432 -59.921 -16.840 +BVQ H47B H47B H H 0 1.390 -60.487 -17.903 +BVQ H48 H48 H H 0 3.658 -58.125 -20.168 +BVQ H48A H48A H H 0 3.253 -59.503 -19.529 +BVQ H49 H49 H H 0 4.320 -58.431 -17.470 +BVQ H49A H49A H H 0 5.098 -57.645 -18.574 +BVQ H4R H4R H H 0 9.795 -56.712 -19.978 +BVQ HN52 HN52 H H 0 6.123 -61.290 -17.728 +BVQ HN5A HN5A H H 0 4.987 -60.610 -16.963 +BVQ H53 H53 H H 0 0.439 -55.906 -20.340 +BVQ H53A H53A H H 0 1.503 -55.359 -21.378 +BVQ H53B H53B H H 0 0.721 -54.354 -20.438 +BVQ H54 H54 H H 0 3.616 -51.914 -21.629 +BVQ H54A H54A H H 0 2.600 -51.926 -20.403 +BVQ H54B H54B H H 0 2.450 -52.979 -21.581 +BVQ H55 H55 H H 0 5.399 -53.768 -21.797 +BVQ H55A H55A H H 0 4.118 -54.656 -21.979 +BVQ H56 H56 H H 0 4.909 -56.237 -20.530 +BVQ H56A H56A H H 0 6.096 -55.349 -20.084 +BVQ HN59 HN59 H H 0 6.097 -58.047 -21.228 +BVQ H5B H5B H H 0 18.423 -56.419 -19.198 +BVQ H5R H5R H H 0 8.735 -55.399 -18.353 +BVQ H5RA H5RA H H 0 9.203 -56.392 -17.214 +BVQ H60 H60 H H 0 6.072 -50.998 -18.878 +BVQ H60A H60A H H 0 4.821 -50.705 -19.764 +BVQ HN62 HN62 H H 0 6.568 -50.571 -22.660 +BVQ HN6A HN6A H H 0 5.250 -50.231 -21.956 +BVQ HN7A HN7A H H 0 15.809 -56.512 -15.764 +BVQ HN7B HN7B H H 0 14.378 -56.579 -16.215 +BVQ HO7R HO7R H H 0 12.586 -59.728 -17.711 +BVQ HO8R HO8R H H 0 7.187 -56.874 -17.781 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BVQ P P(OC[5])(OC)(O)2 +BVQ C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +BVQ C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +BVQ O2 O(C[5]C[5]2H)(PO3) +BVQ C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +BVQ O3 O(CCHH)(PO3) +BVQ C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +BVQ O4 O(PO3) +BVQ C5 C(C[5]C[5]N[5])2(CH3) +BVQ O5 O(PO3) +BVQ C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +BVQ C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +BVQ C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +BVQ C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +BVQ C10 C(C[5]C[5]N[5])2(H) +BVQ C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +BVQ C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +BVQ C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +BVQ C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +BVQ C15 C(C[5]C[5]N[5])2(CH3) +BVQ C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +BVQ C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +BVQ C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +BVQ C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +BVQ N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|N<3>,1|O<2>,2|C<4>,2|N<2>} +BVQ C1P C(CHHO)(NCH)(H)2 +BVQ C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +BVQ C20 C(C[5]C[5]2N[5])(H)3 +BVQ N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +BVQ N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +BVQ N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +BVQ N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +BVQ C25 C(C[5]C[5]2C)(H)3 +BVQ C26 C(C[5]C[5]2C)(CNO)(H)2 +BVQ C27 C(CC[5]HH)(NHH)(O) +BVQ O28 O(CCN) +BVQ N29 N(CCO)(H)2 +BVQ C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +BVQ C2P C(CHHN)(OP)(H)2 +BVQ C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +BVQ C30 C(C[5]C[5]2H)(CCHH)(H)2 +BVQ C31 C(CC[5]HH)(CNO)(H)2 +BVQ C32 C(CCHH)(NHH)(O) +BVQ N33 N(CCO)(H)2 +BVQ O34 O(CCN) +BVQ C35 C(CC[5]2)(H)3 +BVQ C36 C(C[5]C[5]2C)(H)3 +BVQ C37 C(C[5]C[5]2C)(CNO)(H)2 +BVQ C38 C(CC[5]HH)(NHH)(O) +BVQ O39 O(CCN) +BVQ N3B N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|C<3>} +BVQ C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +BVQ N40 N(CCO)(H)2 +BVQ C41 C(C[5]C[5]2H)(CCHH)(H)2 +BVQ C42 C(CC[5]HH)(CNO)(H)2 +BVQ C43 C(CCHH)(NHH)(O) +BVQ O44 O(CCN) +BVQ N45 N(CCO)(H)2 +BVQ C46 C(C[5]C[5]2C)(H)3 +BVQ C47 C(C[5]C[5]2C)(H)3 +BVQ C48 C(C[5]C[5]2H)(CCHH)(H)2 +BVQ C49 C(CC[5]HH)(CNO)(H)2 +BVQ N4B N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|N<3>,2|C<3>} +BVQ C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +BVQ C50 C(CCHH)(NHH)(O) +BVQ O51 O(CCN) +BVQ N52 N(CCO)(H)2 +BVQ C53 C(CC[5]2)(H)3 +BVQ C54 C(C[5]C[5]2C)(H)3 +BVQ C55 C(C[5]C[5]2C)(CCHH)(H)2 +BVQ C56 C(CC[5]HH)(CNO)(H)2 +BVQ C57 C(CCHH)(NCH)(O) +BVQ O58 O(CCN) +BVQ N59 N(CCHH)(CCO)(H) +BVQ C5B C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,1|N<2>,1|N<3>} +BVQ C5R C(C[5]C[5]O[5]H)(OH)(H)2 +BVQ C60 C(C[5]C[5]2H)(CNO)(H)2 +BVQ C61 C(CC[5]HH)(NHH)(O) +BVQ N62 N(CCO)(H)2 +BVQ O63 O(CCN) +BVQ N6B N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<3>} +BVQ O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +BVQ N7A N(C[6a]C[5a,6a]N[6a])(H)2 +BVQ C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|C<4>,1|H<1>,2|N<2>} +BVQ O7R O(C[5]C[5]2H)(H) +BVQ C8B C[5a,6a](C[5a,6a]N[5a]N[6a])(N[5a]C[5a]C[5])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +BVQ O8R O(CC[5]HH)(H) +BVQ C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>} +BVQ H3 H(C[5]C[5]2C) +BVQ H8 H(C[5]C[5]2C) +BVQ H10 H(CC[5]2) +BVQ H13 H(C[5]C[5]2C) +BVQ H18 H(C[5]C[5]2C) +BVQ H19 H(C[5]C[5]2N[5]) +BVQ H1P H(CCHN) +BVQ H1PA H(CCHN) +BVQ H1R H(C[5]N[5a]C[5]O[5]) +BVQ H20 H(CC[5]HH) +BVQ H20A H(CC[5]HH) +BVQ H20B H(CC[5]HH) +BVQ H25 H(CC[5]HH) +BVQ H25A H(CC[5]HH) +BVQ H25B H(CC[5]HH) +BVQ H26 H(CC[5]CH) +BVQ H26A H(CC[5]CH) +BVQ HN29 H(NCH) +BVQ HN2A H(NCH) +BVQ H2B H(C[5a]N[5a]2) +BVQ H2P H(CCHO) +BVQ H2PA H(CCHO) +BVQ H2R H(C[5]C[5]2O) +BVQ H30 H(CC[5]CH) +BVQ H30A H(CC[5]CH) +BVQ H31 H(CCCH) +BVQ H31A H(CCCH) +BVQ HN33 H(NCH) +BVQ HN3A H(NCH) +BVQ H35 H(CCHH) +BVQ H35A H(CCHH) +BVQ H35B H(CCHH) +BVQ H36 H(CC[5]HH) +BVQ H36A H(CC[5]HH) +BVQ H36B H(CC[5]HH) +BVQ H37 H(CC[5]CH) +BVQ H37A H(CC[5]CH) +BVQ H3R H(C[5]C[5]2O) +BVQ HN40 H(NCH) +BVQ HN4A H(NCH) +BVQ H41 H(CC[5]CH) +BVQ H41A H(CC[5]CH) +BVQ H42 H(CCCH) +BVQ H42A H(CCCH) +BVQ HN45 H(NCH) +BVQ HN4B H(NCH) +BVQ H46 H(CC[5]HH) +BVQ H46A H(CC[5]HH) +BVQ H46B H(CC[5]HH) +BVQ H47 H(CC[5]HH) +BVQ H47A H(CC[5]HH) +BVQ H47B H(CC[5]HH) +BVQ H48 H(CC[5]CH) +BVQ H48A H(CC[5]CH) +BVQ H49 H(CCCH) +BVQ H49A H(CCCH) +BVQ H4R H(C[5]C[5]O[5]C) +BVQ HN52 H(NCH) +BVQ HN5A H(NCH) +BVQ H53 H(CCHH) +BVQ H53A H(CCHH) +BVQ H53B H(CCHH) +BVQ H54 H(CC[5]HH) +BVQ H54A H(CC[5]HH) +BVQ H54B H(CC[5]HH) +BVQ H55 H(CC[5]CH) +BVQ H55A H(CC[5]CH) +BVQ H56 H(CCCH) +BVQ H56A H(CCCH) +BVQ HN59 H(NCC) +BVQ H5B H(C[6a]N[6a]2) +BVQ H5R H(CC[5]HO) +BVQ H5RA H(CC[5]HO) +BVQ H60 H(CC[5]CH) +BVQ H60A H(CC[5]CH) +BVQ HN62 H(NCH) +BVQ HN6A H(NCH) +BVQ HN7A H(NC[6a]H) +BVQ HN7B H(NC[6a]H) +BVQ HO7R H(OC[5]) +BVQ HO8R H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BVQ CO N21 SING n 1.84 0.06 1.84 0.06 +BVQ CO N22 SING n 1.87 0.05 1.87 0.05 +BVQ CO N23 SING n 1.87 0.05 1.87 0.05 +BVQ CO N24 SING n 1.87 0.05 1.87 0.05 +BVQ P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +BVQ P O3 SINGLE n 1.600 0.0131 1.600 0.0131 +BVQ P O4 DOUBLE n 1.491 0.0100 1.491 0.0100 +BVQ P O5 SINGLE n 1.491 0.0100 1.491 0.0100 +BVQ C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +BVQ C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +BVQ C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +BVQ C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +BVQ C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +BVQ C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +BVQ C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +BVQ O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +BVQ C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +BVQ C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +BVQ O3 C2P SINGLE n 1.421 0.0188 1.421 0.0188 +BVQ C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +BVQ C4 N21 DOUBLE n 1.294 0.0168 1.294 0.0168 +BVQ C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +BVQ C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +BVQ C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +BVQ C6 N22 SINGLE n 1.357 0.0200 1.357 0.0200 +BVQ C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +BVQ C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +BVQ C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +BVQ C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +BVQ C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +BVQ C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +BVQ C9 N22 DOUBLE n 1.355 0.0191 1.355 0.0191 +BVQ C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +BVQ C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +BVQ C11 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +BVQ C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +BVQ C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +BVQ C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +BVQ C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +BVQ C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +BVQ C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +BVQ C14 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +BVQ C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +BVQ C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +BVQ C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +BVQ C16 N24 DOUBLE n 1.294 0.0168 1.294 0.0168 +BVQ C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +BVQ C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +BVQ C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +BVQ C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +BVQ C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +BVQ C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +BVQ N1B C1R SINGLE n 1.452 0.0111 1.452 0.0111 +BVQ N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +BVQ N1B C8B SINGLE y 1.383 0.0120 1.383 0.0120 +BVQ C1P C2P SINGLE n 1.506 0.0200 1.506 0.0200 +BVQ C1P N59 SINGLE n 1.457 0.0150 1.457 0.0150 +BVQ C1R C2R SINGLE n 1.519 0.0100 1.519 0.0100 +BVQ C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +BVQ C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +BVQ C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +BVQ C2B N3B DOUBLE y 1.311 0.0184 1.311 0.0184 +BVQ C2R C3R SINGLE n 1.531 0.0118 1.531 0.0118 +BVQ C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +BVQ C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +BVQ C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +BVQ C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +BVQ C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +BVQ C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +BVQ N3B C9B SINGLE y 1.375 0.0100 1.375 0.0100 +BVQ C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +BVQ C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +BVQ C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +BVQ C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +BVQ C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +BVQ C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +BVQ N4B C5B SINGLE y 1.325 0.0100 1.325 0.0100 +BVQ N4B C9B DOUBLE y 1.348 0.0102 1.348 0.0102 +BVQ C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +BVQ C4R O6R SINGLE n 1.444 0.0100 1.444 0.0100 +BVQ C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +BVQ C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +BVQ C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +BVQ C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +BVQ C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +BVQ C5B N6B DOUBLE y 1.341 0.0109 1.341 0.0109 +BVQ C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +BVQ C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +BVQ C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +BVQ C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +BVQ N6B C7B SINGLE y 1.355 0.0110 1.355 0.0110 +BVQ N7A C7B SINGLE n 1.333 0.0108 1.333 0.0108 +BVQ C7B C8B DOUBLE y 1.416 0.0115 1.416 0.0115 +BVQ C8B C9B SINGLE y 1.404 0.0110 1.404 0.0110 +BVQ C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +BVQ C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +BVQ C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +BVQ C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +BVQ C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +BVQ C19 H19 SINGLE n 1.092 0.0100 0.988 0.0162 +BVQ C1P H1P SINGLE n 1.092 0.0100 0.979 0.0175 +BVQ C1P H1PA SINGLE n 1.092 0.0100 0.979 0.0175 +BVQ C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +BVQ C20 H20 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C20 H20A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C20 H20B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C25 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +BVQ C25 H25A SINGLE n 1.092 0.0100 0.974 0.0132 +BVQ C25 H25B SINGLE n 1.092 0.0100 0.974 0.0132 +BVQ C26 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +BVQ C26 H26A SINGLE n 1.092 0.0100 0.990 0.0100 +BVQ N29 HN29 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N29 HN2A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C2B H2B SINGLE n 1.085 0.0150 0.942 0.0168 +BVQ C2P H2P SINGLE n 1.092 0.0100 0.984 0.0151 +BVQ C2P H2PA SINGLE n 1.092 0.0100 0.984 0.0151 +BVQ C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +BVQ C30 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C30 H30A SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C31 H31 SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C31 H31A SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ N33 HN33 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N33 HN3A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C35 H35 SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C35 H35A SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C35 H35B SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C36 H36 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C36 H36A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C36 H36B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C37 H37 SINGLE n 1.092 0.0100 0.970 0.0132 +BVQ C37 H37A SINGLE n 1.092 0.0100 0.970 0.0132 +BVQ C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +BVQ N40 HN40 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N40 HN4A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C41 H41 SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C41 H41A SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C42 H42 SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C42 H42A SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ N45 HN45 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N45 HN4B SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C46 H46 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C46 H46A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C46 H46B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C47 H47 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C47 H47A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C47 H47B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C48 H48 SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C48 H48A SINGLE n 1.092 0.0100 0.985 0.0191 +BVQ C49 H49 SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C49 H49A SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +BVQ N52 HN52 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N52 HN5A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ C53 H53 SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C53 H53A SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C53 H53B SINGLE n 1.092 0.0100 0.970 0.0100 +BVQ C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C54 H54A SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C54 H54B SINGLE n 1.092 0.0100 0.976 0.0200 +BVQ C55 H55 SINGLE n 1.092 0.0100 0.978 0.0105 +BVQ C55 H55A SINGLE n 1.092 0.0100 0.978 0.0105 +BVQ C56 H56 SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ C56 H56A SINGLE n 1.092 0.0100 0.968 0.0146 +BVQ N59 HN59 SINGLE n 1.013 0.0120 0.874 0.0200 +BVQ C5B H5B SINGLE n 1.085 0.0150 0.954 0.0200 +BVQ C5R H5R SINGLE n 1.092 0.0100 0.979 0.0200 +BVQ C5R H5RA SINGLE n 1.092 0.0100 0.979 0.0200 +BVQ C60 H60 SINGLE n 1.092 0.0100 0.975 0.0153 +BVQ C60 H60A SINGLE n 1.092 0.0100 0.975 0.0153 +BVQ N62 HN62 SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N62 HN6A SINGLE n 1.013 0.0120 0.887 0.0200 +BVQ N7A HN7A SINGLE n 1.013 0.0120 0.880 0.0200 +BVQ N7A HN7B SINGLE n 1.013 0.0120 0.880 0.0200 +BVQ O7R HO7R SINGLE n 0.972 0.0180 0.839 0.0200 +BVQ O8R HO8R SINGLE n 0.972 0.0180 0.846 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BVQ O2 P O3 100.661 3.00 +BVQ O2 P O4 109.493 3.00 +BVQ O2 P O5 109.493 3.00 +BVQ O3 P O4 108.008 3.00 +BVQ O3 P O5 108.008 3.00 +BVQ O4 P O5 118.304 1.50 +BVQ C2 C1 C19 114.334 3.00 +BVQ C2 C1 C20 113.530 3.00 +BVQ C2 C1 N21 104.755 3.00 +BVQ C19 C1 C20 111.229 3.00 +BVQ C19 C1 N21 108.813 3.00 +BVQ C20 C1 N21 110.055 3.00 +BVQ C1 C2 C3 104.595 3.00 +BVQ C1 C2 C25 113.530 3.00 +BVQ C1 C2 C26 113.530 3.00 +BVQ C3 C2 C25 114.132 1.50 +BVQ C3 C2 C26 107.144 1.50 +BVQ C25 C2 C26 110.191 1.50 +BVQ P O2 C3R 121.082 1.50 +BVQ C2 C3 C4 103.889 3.00 +BVQ C2 C3 C30 118.950 1.50 +BVQ C2 C3 H3 108.277 1.50 +BVQ C4 C3 C30 111.549 3.00 +BVQ C4 C3 H3 111.033 3.00 +BVQ C30 C3 H3 109.515 1.50 +BVQ P O3 C2P 119.008 2.40 +BVQ C3 C4 C5 124.518 3.00 +BVQ C3 C4 N21 112.289 2.95 +BVQ C5 C4 N21 123.194 3.00 +BVQ C4 C5 C6 122.150 3.00 +BVQ C4 C5 C35 118.925 1.50 +BVQ C6 C5 C35 118.925 1.50 +BVQ C5 C6 C7 124.721 3.00 +BVQ C5 C6 N22 123.098 1.50 +BVQ C7 C6 N22 112.181 1.50 +BVQ C6 C7 C8 103.889 3.00 +BVQ C6 C7 C36 110.864 1.70 +BVQ C6 C7 C37 111.549 3.00 +BVQ C8 C7 C36 111.605 1.50 +BVQ C8 C7 C37 106.147 3.00 +BVQ C36 C7 C37 110.778 1.50 +BVQ C7 C8 C9 103.889 3.00 +BVQ C7 C8 C41 114.479 1.67 +BVQ C7 C8 H8 110.439 1.50 +BVQ C9 C8 C41 111.549 3.00 +BVQ C9 C8 H8 111.033 3.00 +BVQ C41 C8 H8 109.515 1.50 +BVQ C8 C9 C10 123.392 3.00 +BVQ C8 C9 N22 113.183 1.78 +BVQ C10 C9 N22 123.425 3.00 +BVQ C9 C10 C11 124.283 3.00 +BVQ C9 C10 H10 117.859 2.75 +BVQ C11 C10 H10 117.859 2.75 +BVQ C10 C11 C12 122.652 2.57 +BVQ C10 C11 N23 123.534 3.00 +BVQ C12 C11 N23 113.814 1.50 +BVQ C11 C12 C13 103.889 3.00 +BVQ C11 C12 C46 110.864 1.70 +BVQ C11 C12 C47 110.864 1.70 +BVQ C13 C12 C46 112.404 3.00 +BVQ C13 C12 C47 112.404 3.00 +BVQ C46 C12 C47 109.315 1.50 +BVQ C12 C13 C14 103.889 3.00 +BVQ C12 C13 C48 115.886 3.00 +BVQ C12 C13 H13 110.273 1.50 +BVQ C14 C13 C48 111.549 3.00 +BVQ C14 C13 H13 111.033 3.00 +BVQ C48 C13 H13 109.515 1.50 +BVQ C13 C14 C15 124.895 3.00 +BVQ C13 C14 N23 111.833 1.78 +BVQ C15 C14 N23 123.272 1.50 +BVQ C14 C15 C16 122.150 3.00 +BVQ C14 C15 C53 118.925 1.50 +BVQ C16 C15 C53 118.925 1.50 +BVQ C15 C16 C17 124.518 3.00 +BVQ C15 C16 N24 123.194 3.00 +BVQ C17 C16 N24 112.289 2.95 +BVQ C16 C17 C18 103.889 3.00 +BVQ C16 C17 C54 110.864 1.70 +BVQ C16 C17 C55 111.549 3.00 +BVQ C18 C17 C54 111.996 1.50 +BVQ C18 C17 C55 110.822 1.50 +BVQ C54 C17 C55 109.774 1.50 +BVQ C17 C18 C19 104.595 3.00 +BVQ C17 C18 C60 115.816 1.50 +BVQ C17 C18 H18 107.985 1.50 +BVQ C19 C18 C60 114.226 3.00 +BVQ C19 C18 H18 107.700 2.40 +BVQ C60 C18 H18 108.011 1.50 +BVQ C1 C19 C18 114.334 3.00 +BVQ C1 C19 N24 108.813 3.00 +BVQ C1 C19 H19 108.123 1.50 +BVQ C18 C19 N24 104.755 3.00 +BVQ C18 C19 H19 110.152 2.22 +BVQ N24 C19 H19 110.121 1.50 +BVQ C1R N1B C2B 126.735 3.00 +BVQ C1R N1B C8B 126.632 3.00 +BVQ C2B N1B C8B 106.633 1.50 +BVQ C2P C1P N59 112.176 2.30 +BVQ C2P C1P H1P 109.243 1.50 +BVQ C2P C1P H1PA 109.243 1.50 +BVQ N59 C1P H1P 108.581 1.50 +BVQ N59 C1P H1PA 108.581 1.50 +BVQ H1P C1P H1PA 108.339 3.00 +BVQ N1B C1R C2R 113.836 2.21 +BVQ N1B C1R O6R 108.593 1.50 +BVQ N1B C1R H1R 109.130 1.50 +BVQ C2R C1R O6R 106.114 1.65 +BVQ C2R C1R H1R 109.222 1.50 +BVQ O6R C1R H1R 109.833 2.53 +BVQ C1 C20 H20 109.484 1.50 +BVQ C1 C20 H20A 109.484 1.50 +BVQ C1 C20 H20B 109.484 1.50 +BVQ H20 C20 H20A 109.496 2.13 +BVQ H20 C20 H20B 109.496 2.13 +BVQ H20A C20 H20B 109.496 2.13 +BVQ C1 N21 C4 108.128 3.00 +BVQ C6 N22 C9 108.742 1.50 +BVQ C11 N23 C14 108.742 1.50 +BVQ C16 N24 C19 108.128 3.00 +BVQ C2 C25 H25 109.469 1.50 +BVQ C2 C25 H25A 109.469 1.50 +BVQ C2 C25 H25B 109.469 1.50 +BVQ H25 C25 H25A 109.332 1.58 +BVQ H25 C25 H25B 109.332 1.58 +BVQ H25A C25 H25B 109.332 1.58 +BVQ C2 C26 C27 115.051 1.50 +BVQ C2 C26 H26 108.507 1.50 +BVQ C2 C26 H26A 108.507 1.50 +BVQ C27 C26 H26 108.462 1.50 +BVQ C27 C26 H26A 108.462 1.50 +BVQ H26 C26 H26A 107.490 1.50 +BVQ C26 C27 O28 121.175 2.80 +BVQ C26 C27 N29 116.762 3.00 +BVQ O28 C27 N29 122.063 1.50 +BVQ C27 N29 HN29 119.975 1.50 +BVQ C27 N29 HN2A 119.975 1.50 +BVQ HN29 N29 HN2A 120.050 3.00 +BVQ N1B C2B N3B 112.856 1.50 +BVQ N1B C2B H2B 122.613 3.00 +BVQ N3B C2B H2B 124.531 3.00 +BVQ O3 C2P C1P 109.479 3.00 +BVQ O3 C2P H2P 109.451 1.50 +BVQ O3 C2P H2PA 109.451 1.50 +BVQ C1P C2P H2P 109.671 2.16 +BVQ C1P C2P H2PA 109.671 2.16 +BVQ H2P C2P H2PA 108.575 3.00 +BVQ C1R C2R C3R 101.348 1.50 +BVQ C1R C2R O7R 110.814 3.00 +BVQ C1R C2R H2R 110.342 1.91 +BVQ C3R C2R O7R 112.059 3.00 +BVQ C3R C2R H2R 110.368 2.92 +BVQ O7R C2R H2R 110.904 1.50 +BVQ C3 C30 C31 114.209 3.00 +BVQ C3 C30 H30 108.813 1.50 +BVQ C3 C30 H30A 108.813 1.50 +BVQ C31 C30 H30 108.703 1.50 +BVQ C31 C30 H30A 108.703 1.50 +BVQ H30 C30 H30A 107.711 1.50 +BVQ C30 C31 C32 113.468 3.00 +BVQ C30 C31 H31 108.869 1.50 +BVQ C30 C31 H31A 108.869 1.50 +BVQ C32 C31 H31 108.867 1.50 +BVQ C32 C31 H31A 108.867 1.50 +BVQ H31 C31 H31A 107.930 1.50 +BVQ C31 C32 N33 117.063 2.62 +BVQ C31 C32 O34 120.408 1.50 +BVQ N33 C32 O34 122.527 1.50 +BVQ C32 N33 HN33 119.917 2.87 +BVQ C32 N33 HN3A 119.917 2.87 +BVQ HN33 N33 HN3A 120.165 3.00 +BVQ C5 C35 H35 109.470 1.50 +BVQ C5 C35 H35A 109.470 1.50 +BVQ C5 C35 H35B 109.470 1.50 +BVQ H35 C35 H35A 109.470 1.50 +BVQ H35 C35 H35B 109.470 1.50 +BVQ H35A C35 H35B 109.470 1.50 +BVQ C7 C36 H36 109.463 1.50 +BVQ C7 C36 H36A 109.463 1.50 +BVQ C7 C36 H36B 109.463 1.50 +BVQ H36 C36 H36A 109.332 1.58 +BVQ H36 C36 H36B 109.332 1.58 +BVQ H36A C36 H36B 109.332 1.58 +BVQ C7 C37 C38 115.438 2.39 +BVQ C7 C37 H37 108.418 1.50 +BVQ C7 C37 H37A 108.418 1.50 +BVQ C38 C37 H37 108.462 1.50 +BVQ C38 C37 H37A 108.462 1.50 +BVQ H37 C37 H37A 107.490 1.50 +BVQ C37 C38 O39 121.175 2.80 +BVQ C37 C38 N40 116.762 3.00 +BVQ O39 C38 N40 122.063 1.50 +BVQ C2B N3B C9B 104.187 1.50 +BVQ O2 C3R C2R 111.755 2.80 +BVQ O2 C3R C4R 109.279 2.42 +BVQ O2 C3R H3R 110.576 1.50 +BVQ C2R C3R C4R 102.511 1.50 +BVQ C2R C3R H3R 110.368 2.92 +BVQ C4R C3R H3R 110.726 2.46 +BVQ C38 N40 HN40 119.975 1.50 +BVQ C38 N40 HN4A 119.975 1.50 +BVQ HN40 N40 HN4A 120.050 3.00 +BVQ C8 C41 C42 114.209 3.00 +BVQ C8 C41 H41 108.813 1.50 +BVQ C8 C41 H41A 108.813 1.50 +BVQ C42 C41 H41 108.703 1.50 +BVQ C42 C41 H41A 108.703 1.50 +BVQ H41 C41 H41A 107.711 1.50 +BVQ C41 C42 C43 113.468 3.00 +BVQ C41 C42 H42 108.869 1.50 +BVQ C41 C42 H42A 108.869 1.50 +BVQ C43 C42 H42 108.867 1.50 +BVQ C43 C42 H42A 108.867 1.50 +BVQ H42 C42 H42A 107.930 1.50 +BVQ C42 C43 O44 120.409 1.50 +BVQ C42 C43 N45 117.063 2.62 +BVQ O44 C43 N45 122.527 1.50 +BVQ C43 N45 HN45 119.917 2.87 +BVQ C43 N45 HN4B 119.917 2.87 +BVQ HN45 N45 HN4B 120.165 3.00 +BVQ C12 C46 H46 109.464 1.50 +BVQ C12 C46 H46A 109.464 1.50 +BVQ C12 C46 H46B 109.464 1.50 +BVQ H46 C46 H46A 109.332 1.58 +BVQ H46 C46 H46B 109.332 1.58 +BVQ H46A C46 H46B 109.332 1.58 +BVQ C12 C47 H47 109.464 1.50 +BVQ C12 C47 H47A 109.464 1.50 +BVQ C12 C47 H47B 109.464 1.50 +BVQ H47 C47 H47A 109.332 1.58 +BVQ H47 C47 H47B 109.332 1.58 +BVQ H47A C47 H47B 109.332 1.58 +BVQ C13 C48 C49 114.209 3.00 +BVQ C13 C48 H48 108.813 1.50 +BVQ C13 C48 H48A 108.813 1.50 +BVQ C49 C48 H48 108.703 1.50 +BVQ C49 C48 H48A 108.703 1.50 +BVQ H48 C48 H48A 107.711 1.50 +BVQ C48 C49 C50 113.468 3.00 +BVQ C48 C49 H49 108.869 1.50 +BVQ C48 C49 H49A 108.869 1.50 +BVQ C50 C49 H49 108.867 1.50 +BVQ C50 C49 H49A 108.867 1.50 +BVQ H49 C49 H49A 107.930 1.50 +BVQ C5B N4B C9B 112.777 1.50 +BVQ C3R C4R C5R 114.817 2.32 +BVQ C3R C4R O6R 105.543 1.50 +BVQ C3R C4R H4R 109.150 1.50 +BVQ C5R C4R O6R 109.116 1.52 +BVQ C5R C4R H4R 108.980 1.50 +BVQ O6R C4R H4R 109.120 1.50 +BVQ C49 C50 O51 120.409 1.50 +BVQ C49 C50 N52 117.063 2.62 +BVQ O51 C50 N52 122.527 1.50 +BVQ C50 N52 HN52 119.917 2.87 +BVQ C50 N52 HN5A 119.917 2.87 +BVQ HN52 N52 HN5A 120.165 3.00 +BVQ C15 C53 H53 109.470 1.50 +BVQ C15 C53 H53A 109.470 1.50 +BVQ C15 C53 H53B 109.470 1.50 +BVQ H53 C53 H53A 109.470 1.50 +BVQ H53 C53 H53B 109.470 1.50 +BVQ H53A C53 H53B 109.470 1.50 +BVQ C17 C54 H54 109.463 1.50 +BVQ C17 C54 H54A 109.463 1.50 +BVQ C17 C54 H54B 109.463 1.50 +BVQ H54 C54 H54A 109.332 1.58 +BVQ H54 C54 H54B 109.332 1.58 +BVQ H54A C54 H54B 109.332 1.58 +BVQ C17 C55 C56 115.629 1.50 +BVQ C17 C55 H55 108.531 1.50 +BVQ C17 C55 H55A 108.531 1.50 +BVQ C56 C55 H55 108.376 1.50 +BVQ C56 C55 H55A 108.376 1.50 +BVQ H55 C55 H55A 107.571 1.50 +BVQ C55 C56 C57 113.194 3.00 +BVQ C55 C56 H56 109.494 1.50 +BVQ C55 C56 H56A 109.494 1.50 +BVQ C57 C56 H56 109.407 1.50 +BVQ C57 C56 H56A 109.407 1.50 +BVQ H56 C56 H56A 107.930 1.50 +BVQ C56 C57 O58 121.526 2.07 +BVQ C56 C57 N59 116.443 2.17 +BVQ O58 C57 N59 122.032 1.50 +BVQ C1P N59 C57 123.269 1.50 +BVQ C1P N59 HN59 118.287 3.00 +BVQ C57 N59 HN59 118.444 3.00 +BVQ N4B C5B N6B 129.051 1.50 +BVQ N4B C5B H5B 115.506 1.50 +BVQ N6B C5B H5B 115.443 1.50 +BVQ C4R C5R O8R 111.425 3.00 +BVQ C4R C5R H5R 109.295 2.17 +BVQ C4R C5R H5RA 109.295 2.17 +BVQ O8R C5R H5R 109.289 1.50 +BVQ O8R C5R H5RA 109.289 1.50 +BVQ H5R C5R H5RA 108.243 3.00 +BVQ C18 C60 C61 112.782 3.00 +BVQ C18 C60 H60 108.983 1.50 +BVQ C18 C60 H60A 108.983 1.50 +BVQ C61 C60 H60 108.950 1.50 +BVQ C61 C60 H60A 108.950 1.50 +BVQ H60 C60 H60A 107.658 1.50 +BVQ C60 C61 N62 116.858 1.50 +BVQ C60 C61 O63 120.779 1.50 +BVQ N62 C61 O63 122.364 1.50 +BVQ C61 N62 HN62 119.975 1.50 +BVQ C61 N62 HN6A 119.975 1.50 +BVQ HN62 N62 HN6A 120.050 3.00 +BVQ C5B N6B C7B 118.444 1.50 +BVQ C1R O6R C4R 109.502 2.85 +BVQ C7B N7A HN7A 119.818 3.00 +BVQ C7B N7A HN7B 119.818 3.00 +BVQ HN7A N7A HN7B 120.363 3.00 +BVQ N6B C7B N7A 118.434 1.50 +BVQ N6B C7B C8B 117.791 1.50 +BVQ N7A C7B C8B 123.775 1.50 +BVQ C2R O7R HO7R 109.217 3.00 +BVQ N1B C8B C7B 134.652 2.47 +BVQ N1B C8B C9B 106.834 1.50 +BVQ C7B C8B C9B 118.514 3.00 +BVQ C5R O8R HO8R 109.004 3.00 +BVQ N3B C9B N4B 127.087 1.50 +BVQ N3B C9B C8B 109.490 3.00 +BVQ N4B C9B C8B 123.423 2.83 +BVQ N23 CO N24 90.065 6.121 +BVQ N23 CO N21 180.0 9.02 +BVQ N23 CO N22 90.065 6.121 +BVQ N24 CO N21 90.065 6.121 +BVQ N24 CO N22 180.0 9.02 +BVQ N21 CO N22 90.065 6.121 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BVQ sp3_sp3_86 C3R O2 P O3 -60.000 10.0 3 +BVQ sp3_sp3_88 C2P O3 P O2 180.000 10.0 3 +BVQ sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 +BVQ sp2_sp2_37 C7 C6 N22 C9 0.000 5.0 1 +BVQ sp3_sp3_80 C36 C7 C8 C41 -60.000 10.0 3 +BVQ sp3_sp3_144 H36 C36 C7 C37 60.000 10.0 3 +BVQ sp3_sp3_153 C38 C37 C7 C36 60.000 10.0 3 +BVQ sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 +BVQ sp3_sp3_160 C42 C41 C8 C7 180.000 10.0 3 +BVQ sp2_sp2_39 C11 C10 C9 C8 180.000 5.0 2 +BVQ sp2_sp2_42 H10 C10 C9 N22 180.000 5.0 2 +BVQ sp2_sp2_27 C8 C9 N22 C6 0.000 5.0 1 +BVQ sp2_sp2_43 C9 C10 C11 C12 180.000 5.0 2 +BVQ sp2_sp2_46 H10 C10 C11 N23 180.000 5.0 2 +BVQ sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +BVQ sp2_sp2_47 C12 C11 N23 C14 0.000 5.0 1 +BVQ sp3_sp3_5 C46 C12 C13 C48 -60.000 10.0 3 +BVQ sp3_sp3_175 C47 C12 C46 H46 -60.000 10.0 3 +BVQ sp3_sp3_184 C46 C12 C47 H47 -60.000 10.0 3 +BVQ sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +BVQ sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 +BVQ sp2_sp2_49 C13 C14 C15 C16 180.000 5.0 2 +BVQ sp2_sp2_52 N23 C14 C15 C53 180.000 5.0 2 +BVQ sp2_sp2_1 C13 C14 N23 C11 0.000 5.0 1 +BVQ sp2_sp2_53 C53 C15 C16 C17 180.000 5.0 2 +BVQ sp2_sp2_56 C14 C15 C16 N24 180.000 5.0 2 +BVQ sp2_sp3_49 C14 C15 C53 H53 0.000 20.0 6 +BVQ sp3_sp3_35 C20 C1 C2 C25 -60.000 10.0 3 +BVQ sp3_sp3_94 C20 C1 C19 C18 60.000 10.0 3 +BVQ sp3_sp3_100 C2 C1 C20 H20 180.000 10.0 3 +BVQ sp2_sp3_42 C4 N21 C1 C20 -120.000 20.0 6 +BVQ sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +BVQ sp2_sp2_57 C17 C16 N24 C19 0.000 5.0 1 +BVQ sp3_sp3_14 C54 C17 C18 C60 -60.000 10.0 3 +BVQ sp3_sp3_202 C55 C17 C54 H54 -60.000 10.0 3 +BVQ sp3_sp3_211 C54 C17 C55 C56 -60.000 10.0 3 +BVQ sp3_sp3_23 C60 C18 C19 C1 60.000 10.0 3 +BVQ sp3_sp3_214 C17 C18 C60 C61 180.000 10.0 3 +BVQ sp2_sp3_20 C16 N24 C19 C1 120.000 20.0 6 +BVQ sp2_sp3_55 C2B N1B C1R C2R 150.000 20.0 6 +BVQ const_sp2_sp2_5 N3B C2B N1B C8B 0.000 0.0 1 +BVQ const_sp2_sp2_8 H2B C2B N1B C1R 0.000 0.0 1 +BVQ const_59 C9B C8B N1B C2B 0.000 0.0 1 +BVQ const_62 C7B C8B N1B C1R 0.000 0.0 1 +BVQ sp3_sp3_223 N59 C1P C2P O3 180.000 10.0 3 +BVQ sp2_sp3_62 C57 N59 C1P C2P 120.000 20.0 6 +BVQ sp3_sp3_50 N1B C1R C2R O7R 60.000 10.0 3 +BVQ sp3_sp3_233 N1B C1R O6R C4R 60.000 10.0 3 +BVQ sp3_sp3_115 C26 C2 C25 H25 -60.000 10.0 3 +BVQ sp3_sp3_124 C25 C2 C26 C27 -60.000 10.0 3 +BVQ sp3_sp3_41 C25 C2 C3 C30 -60.000 10.0 3 +BVQ sp2_sp3_68 O28 C27 C26 C2 120.000 20.0 6 +BVQ sp2_sp2_63 C26 C27 N29 HN29 180.000 5.0 2 +BVQ sp2_sp2_66 O28 C27 N29 HN2A 180.000 5.0 2 +BVQ const_sp2_sp2_9 N1B C2B N3B C9B 0.000 0.0 1 +BVQ sp3_sp3_59 O7R C2R C3R O2 -60.000 10.0 3 +BVQ sp3_sp3_235 C1R C2R O7R HO7R 180.000 10.0 3 +BVQ sp3_sp3_127 C2R C3R O2 P 180.000 10.0 3 +BVQ sp3_sp3_238 C3 C30 C31 C32 180.000 10.0 3 +BVQ sp2_sp3_74 N33 C32 C31 C30 120.000 20.0 6 +BVQ sp2_sp2_67 C31 C32 N33 HN33 180.000 5.0 2 +BVQ sp2_sp2_70 O34 C32 N33 HN3A 180.000 5.0 2 +BVQ sp2_sp3_80 O39 C38 C37 C7 120.000 20.0 6 +BVQ sp2_sp2_71 C37 C38 N40 HN40 180.000 5.0 2 +BVQ sp2_sp2_74 O39 C38 N40 HN4A 180.000 5.0 2 +BVQ sp3_sp3_130 C2 C3 C30 C31 180.000 10.0 3 +BVQ sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 +BVQ const_11 C8B C9B N3B C2B 0.000 0.0 1 +BVQ sp3_sp3_68 O2 C3R C4R C5R 60.000 10.0 3 +BVQ sp3_sp3_247 C8 C41 C42 C43 180.000 10.0 3 +BVQ sp2_sp3_86 O44 C43 C42 C41 120.000 20.0 6 +BVQ sp2_sp2_75 C42 C43 N45 HN45 180.000 5.0 2 +BVQ sp2_sp2_78 O44 C43 N45 HN4B 180.000 5.0 2 +BVQ sp3_sp3_139 C1P C2P O3 P 180.000 10.0 3 +BVQ sp3_sp3_256 C13 C48 C49 C50 180.000 10.0 3 +BVQ sp2_sp3_92 O51 C50 C49 C48 120.000 20.0 6 +BVQ const_17 N6B C5B N4B C9B 0.000 0.0 1 +BVQ const_79 C8B C9B N4B C5B 0.000 0.0 1 +BVQ sp3_sp3_265 C3R C4R C5R O8R 180.000 10.0 3 +BVQ sp3_sp3_74 C5R C4R O6R C1R 180.000 10.0 3 +BVQ sp2_sp2_81 C49 C50 N52 HN52 180.000 5.0 2 +BVQ sp2_sp2_84 O51 C50 N52 HN5A 180.000 5.0 2 +BVQ sp3_sp3_274 C17 C55 C56 C57 180.000 10.0 3 +BVQ sp2_sp2_3 C3 C4 N21 C1 0.000 5.0 1 +BVQ sp2_sp2_29 C3 C4 C5 C6 180.000 5.0 2 +BVQ sp2_sp2_32 N21 C4 C5 C35 180.000 5.0 2 +BVQ sp2_sp3_98 O58 C57 C56 C55 120.000 20.0 6 +BVQ sp2_sp2_85 C56 C57 N59 C1P 180.000 5.0 2 +BVQ sp2_sp2_88 O58 C57 N59 HN59 180.000 5.0 2 +BVQ const_19 N4B C5B N6B C7B 0.000 0.0 1 +BVQ sp3_sp3_283 C4R C5R O8R HO8R 180.000 10.0 3 +BVQ sp2_sp3_104 N62 C61 C60 C18 120.000 20.0 6 +BVQ sp2_sp2_89 C60 C61 N62 HN62 180.000 5.0 2 +BVQ sp2_sp2_92 O63 C61 N62 HN6A 180.000 5.0 2 +BVQ const_21 C8B C7B N6B C5B 0.000 0.0 1 +BVQ sp2_sp2_93 C8B C7B N7A HN7A 180.000 5.0 2 +BVQ sp2_sp2_96 N6B C7B N7A HN7B 180.000 5.0 2 +BVQ const_23 N6B C7B C8B C9B 0.000 0.0 1 +BVQ const_26 N7A C7B C8B N1B 0.000 0.0 1 +BVQ const_13 N1B C8B C9B N3B 0.000 0.0 1 +BVQ const_16 C7B C8B C9B N4B 0.000 0.0 1 +BVQ sp2_sp2_33 C35 C5 C6 C7 180.000 5.0 2 +BVQ sp2_sp2_36 C4 C5 C6 N22 180.000 5.0 2 +BVQ sp2_sp3_43 C4 C5 C35 H35 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +BVQ chir_1 P O2 O3 O5 both +BVQ chir_2 C1 N21 C19 C2 negative +BVQ chir_3 C2 C1 C3 C26 positive +BVQ chir_4 C3 C4 C2 C30 positive +BVQ chir_5 C7 C6 C8 C37 positive +BVQ chir_6 C8 C9 C7 C41 positive +BVQ chir_7 C13 C14 C12 C48 positive +BVQ chir_8 C17 C16 C18 C55 negative +BVQ chir_9 C18 C19 C17 C60 negative +BVQ chir_10 C19 N24 C1 C18 negative +BVQ chir_11 C1R O6R N1B C2R positive +BVQ chir_12 C2R O7R C1R C3R negative +BVQ chir_13 C3R O2 C4R C2R positive +BVQ chir_14 C4R O6R C3R C5R negative +BVQ chir_15 C12 C11 C13 C46 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +BVQ plan-1 C1R 0.020 +BVQ plan-1 C2B 0.020 +BVQ plan-1 C7B 0.020 +BVQ plan-1 C8B 0.020 +BVQ plan-1 C9B 0.020 +BVQ plan-1 H2B 0.020 +BVQ plan-1 N1B 0.020 +BVQ plan-1 N3B 0.020 +BVQ plan-1 N4B 0.020 +BVQ plan-2 C5B 0.020 +BVQ plan-2 C7B 0.020 +BVQ plan-2 C8B 0.020 +BVQ plan-2 C9B 0.020 +BVQ plan-2 H5B 0.020 +BVQ plan-2 N1B 0.020 +BVQ plan-2 N3B 0.020 +BVQ plan-2 N4B 0.020 +BVQ plan-2 N6B 0.020 +BVQ plan-2 N7A 0.020 +BVQ plan-3 C3 0.020 +BVQ plan-3 C4 0.020 +BVQ plan-3 C5 0.020 +BVQ plan-3 N21 0.020 +BVQ plan-4 C35 0.020 +BVQ plan-4 C4 0.020 +BVQ plan-4 C5 0.020 +BVQ plan-4 C6 0.020 +BVQ plan-5 C5 0.020 +BVQ plan-5 C6 0.020 +BVQ plan-5 C7 0.020 +BVQ plan-5 N22 0.020 +BVQ plan-6 C10 0.020 +BVQ plan-6 C8 0.020 +BVQ plan-6 C9 0.020 +BVQ plan-6 N22 0.020 +BVQ plan-7 C10 0.020 +BVQ plan-7 C11 0.020 +BVQ plan-7 C9 0.020 +BVQ plan-7 H10 0.020 +BVQ plan-8 C10 0.020 +BVQ plan-8 C11 0.020 +BVQ plan-8 C12 0.020 +BVQ plan-8 N23 0.020 +BVQ plan-9 C13 0.020 +BVQ plan-9 C14 0.020 +BVQ plan-9 C15 0.020 +BVQ plan-9 N23 0.020 +BVQ plan-10 C14 0.020 +BVQ plan-10 C15 0.020 +BVQ plan-10 C16 0.020 +BVQ plan-10 C53 0.020 +BVQ plan-11 C15 0.020 +BVQ plan-11 C16 0.020 +BVQ plan-11 C17 0.020 +BVQ plan-11 N24 0.020 +BVQ plan-12 C26 0.020 +BVQ plan-12 C27 0.020 +BVQ plan-12 N29 0.020 +BVQ plan-12 O28 0.020 +BVQ plan-13 C27 0.020 +BVQ plan-13 HN29 0.020 +BVQ plan-13 HN2A 0.020 +BVQ plan-13 N29 0.020 +BVQ plan-14 C31 0.020 +BVQ plan-14 C32 0.020 +BVQ plan-14 N33 0.020 +BVQ plan-14 O34 0.020 +BVQ plan-15 C32 0.020 +BVQ plan-15 HN33 0.020 +BVQ plan-15 HN3A 0.020 +BVQ plan-15 N33 0.020 +BVQ plan-16 C37 0.020 +BVQ plan-16 C38 0.020 +BVQ plan-16 N40 0.020 +BVQ plan-16 O39 0.020 +BVQ plan-17 C38 0.020 +BVQ plan-17 HN40 0.020 +BVQ plan-17 HN4A 0.020 +BVQ plan-17 N40 0.020 +BVQ plan-18 C42 0.020 +BVQ plan-18 C43 0.020 +BVQ plan-18 N45 0.020 +BVQ plan-18 O44 0.020 +BVQ plan-19 C43 0.020 +BVQ plan-19 HN45 0.020 +BVQ plan-19 HN4B 0.020 +BVQ plan-19 N45 0.020 +BVQ plan-20 C49 0.020 +BVQ plan-20 C50 0.020 +BVQ plan-20 N52 0.020 +BVQ plan-20 O51 0.020 +BVQ plan-21 C50 0.020 +BVQ plan-21 HN52 0.020 +BVQ plan-21 HN5A 0.020 +BVQ plan-21 N52 0.020 +BVQ plan-22 C56 0.020 +BVQ plan-22 C57 0.020 +BVQ plan-22 N59 0.020 +BVQ plan-22 O58 0.020 +BVQ plan-23 C1P 0.020 +BVQ plan-23 C57 0.020 +BVQ plan-23 HN59 0.020 +BVQ plan-23 N59 0.020 +BVQ plan-24 C60 0.020 +BVQ plan-24 C61 0.020 +BVQ plan-24 N62 0.020 +BVQ plan-24 O63 0.020 +BVQ plan-25 C61 0.020 +BVQ plan-25 HN62 0.020 +BVQ plan-25 HN6A 0.020 +BVQ plan-25 N62 0.020 +BVQ plan-26 C7B 0.020 +BVQ plan-26 HN7A 0.020 +BVQ plan-26 HN7B 0.020 +BVQ plan-26 N7A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BVQ ring-1 C6 NO +BVQ ring-1 C7 NO +BVQ ring-1 C8 NO +BVQ ring-1 C9 NO +BVQ ring-1 N22 NO +BVQ ring-2 C11 NO +BVQ ring-2 C12 NO +BVQ ring-2 C13 NO +BVQ ring-2 C14 NO +BVQ ring-2 N23 NO +BVQ ring-3 C1 NO +BVQ ring-3 C2 NO +BVQ ring-3 C3 NO +BVQ ring-3 C4 NO +BVQ ring-3 N21 NO +BVQ ring-4 C16 NO +BVQ ring-4 C17 NO +BVQ ring-4 C18 NO +BVQ ring-4 C19 NO +BVQ ring-4 N24 NO +BVQ ring-5 N1B YES +BVQ ring-5 C2B YES +BVQ ring-5 N3B YES +BVQ ring-5 C8B YES +BVQ ring-5 C9B YES +BVQ ring-6 C1R NO +BVQ ring-6 C2R NO +BVQ ring-6 C3R NO +BVQ ring-6 C4R NO +BVQ ring-6 O6R NO +BVQ ring-7 N4B YES +BVQ ring-7 C5B YES +BVQ ring-7 N6B YES +BVQ ring-7 C7B YES +BVQ ring-7 C8B YES +BVQ ring-7 C9B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BVQ acedrg 287 "dictionary generator" +BVQ acedrg_database 12 "data source" +BVQ rdkit 2019.09.1 "Chemoinformatics tool" +BVQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BVQ servalcat 0.4.62 'optimization tool' diff --git a/b/BW9.cif b/b/BW9.cif new file mode 100644 index 0000000000..76a126a268 --- /dev/null +++ b/b/BW9.cif @@ -0,0 +1,610 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BW9 BW9 "Chromium Protoporphyrin IX" NON-POLYMER 72 42 . + +data_comp_BW9 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BW9 CR CR CR CR 2.00 -0.649 -1.191 13.169 +BW9 CHA CHA C C1 0 -2.885 -3.116 14.825 +BW9 CHB CHB C C1 0 1.800 -3.422 13.792 +BW9 CHC CHC C C1 0 1.632 1.192 12.351 +BW9 CHD CHD C C1 0 -3.161 0.687 11.898 +BW9 NA NA N NRD5 0 -0.545 -2.990 14.203 +BW9 C1A C1A C CR5 0 -1.600 -3.666 14.717 +BW9 C2A C2A C CR5 0 -1.199 -4.950 15.028 +BW9 C3A C3A C CR5 0 0.135 -5.040 14.739 +BW9 C4A C4A C CR5 0 0.525 -3.825 14.225 +BW9 CMA CMA C CH3 0 0.997 -6.261 14.935 +BW9 CAA CAA C CH2 0 -2.073 -6.036 15.603 +BW9 CBA CBA C CH2 0 -2.133 -6.051 17.128 +BW9 CGA CGA C C 0 -2.905 -7.227 17.719 +BW9 O1A O1A O OC -1 -2.253 -8.209 18.130 +BW9 O2A O2A O O 0 -4.151 -7.147 17.760 +BW9 NB NB N NRD5 -1 1.428 -1.138 13.069 +BW9 C1B C1B C CR5 0 2.262 -2.150 13.410 +BW9 C2B C2B C CR5 0 3.577 -1.694 13.378 +BW9 C3B C3B C CR5 0 3.563 -0.356 12.920 +BW9 C4B C4B C CR5 0 2.215 -0.031 12.769 +BW9 CMB CMB C CH3 0 4.820 -2.488 13.684 +BW9 CAB CAB C C1 0 4.780 0.484 12.761 +BW9 CBB CBB C C2 0 5.041 1.511 11.987 +BW9 NC NC N NRD5 0 -0.730 0.668 12.245 +BW9 C1C C1C C CR5 0 0.299 1.522 12.035 +BW9 C2C C2C C CR5 0 -0.181 2.705 11.470 +BW9 C3C C3C C CR5 0 -1.592 2.581 11.350 +BW9 C4C C4C C CR5 0 -1.884 1.289 11.781 +BW9 CMC CMC C CH3 0 0.638 3.904 11.074 +BW9 CAC CAC C C1 0 -2.596 3.517 10.776 +BW9 CBC CBC C C2 0 -2.704 4.827 10.765 +BW9 ND ND N NRD5 -1 -2.726 -1.222 13.317 +BW9 C1D C1D C CR5 0 -3.586 -0.332 12.762 +BW9 C2D C2D C CR5 0 -4.852 -0.571 13.244 +BW9 C3D C3D C CR5 0 -4.773 -1.645 14.087 +BW9 C4D C4D C CR5 0 -3.449 -2.040 14.121 +BW9 CMD CMD C CH3 0 -6.109 0.194 12.916 +BW9 CAD CAD C CH2 0 -5.913 -2.283 14.839 +BW9 CBD CBD C CH2 0 -6.589 -3.434 14.099 +BW9 CGD CGD C C 0 -7.785 -4.037 14.829 +BW9 O1D O1D O O 0 -8.910 -3.534 14.626 +BW9 O2D O2D O OC -1 -7.578 -5.003 15.593 +BW9 H1 H1 H H 0 -3.479 -3.596 15.383 +BW9 H2 H2 H H 0 2.466 -4.093 13.826 +BW9 H3 H3 H H 0 2.257 1.891 12.236 +BW9 H4 H4 H H 0 -3.850 1.118 11.414 +BW9 H5 H5 H H 0 0.739 -6.723 15.748 +BW9 H6 H6 H H 0 1.929 -6.004 15.007 +BW9 H7 H7 H H 0 0.888 -6.860 14.178 +BW9 H8 H8 H H 0 -1.760 -6.913 15.292 +BW9 H9 H9 H H 0 -2.986 -5.933 15.257 +BW9 H10 H10 H H 0 -2.551 -5.214 17.437 +BW9 H11 H11 H H 0 -1.213 -6.070 17.481 +BW9 H13 H13 H H 0 4.597 -3.265 14.220 +BW9 H14 H14 H H 0 5.447 -1.939 14.181 +BW9 H15 H15 H H 0 5.234 -2.777 12.855 +BW9 H16 H16 H H 0 5.542 0.198 13.239 +BW9 H17 H17 H H 0 5.893 1.915 12.015 +BW9 H18 H18 H H 0 4.378 1.853 11.411 +BW9 H19 H19 H H 0 1.445 3.949 11.610 +BW9 H20 H20 H H 0 0.128 4.714 11.218 +BW9 H21 H21 H H 0 0.878 3.838 10.136 +BW9 H22 H22 H H 0 -3.368 3.107 10.419 +BW9 H23 H23 H H 0 -3.448 5.232 10.351 +BW9 H24 H24 H H 0 -2.036 5.364 11.157 +BW9 H25 H25 H H 0 -6.854 -0.420 12.816 +BW9 H26 H26 H H 0 -5.998 0.683 12.087 +BW9 H27 H27 H H 0 -6.304 0.820 13.633 +BW9 H28 H28 H H 0 -5.584 -2.619 15.702 +BW9 H29 H29 H H 0 -6.590 -1.606 15.052 +BW9 H30 H30 H H 0 -6.889 -3.111 13.218 +BW9 H31 H31 H H 0 -5.925 -4.144 13.944 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BW9 CHA C(C[5a]C[5a]N[5a])2(H) +BW9 CHB C(C[5a]C[5a]N[5a])2(H) +BW9 CHC C(C[5a]C[5a]N[5a])2(H) +BW9 CHD C(C[5a]C[5a]N[5a])2(H) +BW9 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +BW9 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +BW9 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BW9 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 CMA C(C[5a]C[5a]2)(H)3 +BW9 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +BW9 CBA C(CC[5a]HH)(COO)(H)2 +BW9 CGA C(CCHH)(O)2 +BW9 O1A O(CCO) +BW9 O2A O(CCO) +BW9 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +BW9 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +BW9 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BW9 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +BW9 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 CMB C(C[5a]C[5a]2)(H)3 +BW9 CAB C(C[5a]C[5a]2)(CHH)(H) +BW9 CBB C(CC[5a]H)(H)2 +BW9 NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +BW9 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +BW9 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BW9 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +BW9 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 CMC C(C[5a]C[5a]2)(H)3 +BW9 CAC C(C[5a]C[5a]2)(CHH)(H) +BW9 CBC C(CC[5a]H)(H)2 +BW9 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +BW9 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +BW9 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +BW9 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +BW9 CMD C(C[5a]C[5a]2)(H)3 +BW9 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +BW9 CBD C(CC[5a]HH)(COO)(H)2 +BW9 CGD C(CCHH)(O)2 +BW9 O1D O(CCO) +BW9 O2D O(CCO) +BW9 H1 H(CC[5a]2) +BW9 H2 H(CC[5a]2) +BW9 H3 H(CC[5a]2) +BW9 H4 H(CC[5a]2) +BW9 H5 H(CC[5a]HH) +BW9 H6 H(CC[5a]HH) +BW9 H7 H(CC[5a]HH) +BW9 H8 H(CC[5a]CH) +BW9 H9 H(CC[5a]CH) +BW9 H10 H(CCCH) +BW9 H11 H(CCCH) +BW9 H13 H(CC[5a]HH) +BW9 H14 H(CC[5a]HH) +BW9 H15 H(CC[5a]HH) +BW9 H16 H(CC[5a]C) +BW9 H17 H(CCH) +BW9 H18 H(CCH) +BW9 H19 H(CC[5a]HH) +BW9 H20 H(CC[5a]HH) +BW9 H21 H(CC[5a]HH) +BW9 H22 H(CC[5a]C) +BW9 H23 H(CCH) +BW9 H24 H(CCH) +BW9 H25 H(CC[5a]HH) +BW9 H26 H(CC[5a]HH) +BW9 H27 H(CC[5a]HH) +BW9 H28 H(CC[5a]CH) +BW9 H29 H(CC[5a]CH) +BW9 H30 H(CCCH) +BW9 H31 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BW9 NC CR SING n 2.06 0.04 2.06 0.04 +BW9 NB CR SING n 2.06 0.04 2.06 0.04 +BW9 CR ND SING n 2.06 0.04 2.06 0.04 +BW9 CR NA SING n 2.06 0.04 2.06 0.04 +BW9 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +BW9 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +BW9 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +BW9 C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +BW9 C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +BW9 C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +BW9 CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +BW9 CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +BW9 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +BW9 C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +BW9 NC C4C DOUBLE y 1.388 0.0142 1.388 0.0142 +BW9 CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +BW9 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +BW9 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +BW9 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +BW9 C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +BW9 CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +BW9 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +BW9 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +BW9 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +BW9 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +BW9 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +BW9 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +BW9 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +BW9 CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +BW9 CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +BW9 C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +BW9 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +BW9 CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +BW9 CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +BW9 NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +BW9 NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +BW9 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +BW9 CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +BW9 C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +BW9 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +BW9 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +BW9 C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +BW9 CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +BW9 CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +BW9 CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +BW9 CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +BW9 CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +BW9 CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 +BW9 CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 +BW9 CHD H4 SINGLE n 1.085 0.0150 0.948 0.0107 +BW9 CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +BW9 CAA H9 SINGLE n 1.092 0.0100 0.983 0.0149 +BW9 CBA H10 SINGLE n 1.092 0.0100 0.985 0.0125 +BW9 CBA H11 SINGLE n 1.092 0.0100 0.985 0.0125 +BW9 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CAB H16 SINGLE n 1.085 0.0150 0.945 0.0100 +BW9 CBB H17 SINGLE n 1.085 0.0150 0.943 0.0100 +BW9 CBB H18 SINGLE n 1.085 0.0150 0.943 0.0100 +BW9 CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CAC H22 SINGLE n 1.085 0.0150 0.945 0.0100 +BW9 CBC H23 SINGLE n 1.085 0.0150 0.943 0.0100 +BW9 CBC H24 SINGLE n 1.085 0.0150 0.943 0.0100 +BW9 CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +BW9 CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 +BW9 CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 +BW9 CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 +BW9 CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BW9 C4D CHA C1A 124.237 3.00 +BW9 C4D CHA H1 117.882 3.00 +BW9 C1A CHA H1 117.882 3.00 +BW9 C1B CHB C4A 124.237 3.00 +BW9 C1B CHB H2 117.882 3.00 +BW9 C4A CHB H2 117.882 3.00 +BW9 C1C CHC C4B 124.237 3.00 +BW9 C1C CHC H3 117.882 3.00 +BW9 C4B CHC H3 117.882 3.00 +BW9 C4C CHD C1D 124.237 3.00 +BW9 C4C CHD H4 117.882 3.00 +BW9 C1D CHD H4 117.882 3.00 +BW9 C4A NA C1A 105.249 3.00 +BW9 NA C1A CHA 122.751 3.00 +BW9 NA C1A C2A 108.743 1.50 +BW9 CHA C1A C2A 128.506 3.00 +BW9 C1A C2A C3A 108.632 3.00 +BW9 C1A C2A CAA 125.377 3.00 +BW9 C3A C2A CAA 125.990 1.50 +BW9 C4A C3A C2A 108.632 3.00 +BW9 C4A C3A CMA 126.624 1.50 +BW9 C2A C3A CMA 124.744 3.00 +BW9 CHB C4A NA 122.751 3.00 +BW9 CHB C4A C3A 128.506 3.00 +BW9 NA C4A C3A 108.743 1.50 +BW9 C3A CMA H5 109.572 1.50 +BW9 C3A CMA H6 109.572 1.50 +BW9 C3A CMA H7 109.572 1.50 +BW9 H5 CMA H6 109.322 1.87 +BW9 H5 CMA H7 109.322 1.87 +BW9 H6 CMA H7 109.322 1.87 +BW9 C2A CAA CBA 113.932 3.00 +BW9 C2A CAA H8 109.001 1.50 +BW9 C2A CAA H9 109.001 1.50 +BW9 CBA CAA H8 108.631 1.50 +BW9 CBA CAA H9 108.631 1.50 +BW9 H8 CAA H9 107.419 2.31 +BW9 CAA CBA CGA 114.716 3.00 +BW9 CAA CBA H10 108.790 1.50 +BW9 CAA CBA H11 108.790 1.50 +BW9 CGA CBA H10 108.586 1.50 +BW9 CGA CBA H11 108.586 1.50 +BW9 H10 CBA H11 107.505 1.50 +BW9 CBA CGA O2A 117.968 3.00 +BW9 CBA CGA O1A 117.968 3.00 +BW9 O2A CGA O1A 124.063 1.82 +BW9 C4B NB C1B 105.796 3.00 +BW9 NB C1B C2B 109.291 1.50 +BW9 NB C1B CHB 122.477 3.00 +BW9 C2B C1B CHB 128.232 3.00 +BW9 C3B C2B CMB 125.036 3.00 +BW9 C3B C2B C1B 108.186 3.00 +BW9 CMB C2B C1B 126.778 1.50 +BW9 CAB C3B C4B 126.798 3.00 +BW9 CAB C3B C2B 125.770 3.00 +BW9 C4B C3B C2B 107.432 3.00 +BW9 CHC C4B C3B 128.949 3.00 +BW9 CHC C4B NB 121.757 3.00 +BW9 C3B C4B NB 109.294 2.29 +BW9 C2B CMB H13 109.572 1.50 +BW9 C2B CMB H14 109.572 1.50 +BW9 C2B CMB H15 109.572 1.50 +BW9 H13 CMB H14 109.322 1.87 +BW9 H13 CMB H15 109.322 1.87 +BW9 H14 CMB H15 109.322 1.87 +BW9 CBB CAB C3B 127.109 3.00 +BW9 CBB CAB H16 116.872 2.59 +BW9 C3B CAB H16 116.019 1.61 +BW9 CAB CBB H17 119.970 1.50 +BW9 CAB CBB H18 119.970 1.50 +BW9 H17 CBB H18 120.061 1.50 +BW9 C1C NC C4C 105.796 3.00 +BW9 C2C C1C CHC 128.232 3.00 +BW9 C2C C1C NC 109.291 1.50 +BW9 CHC C1C NC 122.477 3.00 +BW9 CMC C2C C3C 125.036 3.00 +BW9 CMC C2C C1C 126.778 1.50 +BW9 C3C C2C C1C 108.186 3.00 +BW9 CAC C3C C2C 125.770 3.00 +BW9 CAC C3C C4C 126.798 3.00 +BW9 C2C C3C C4C 107.432 3.00 +BW9 C3C C4C NC 109.294 2.29 +BW9 C3C C4C CHD 128.949 3.00 +BW9 NC C4C CHD 121.757 3.00 +BW9 C2C CMC H19 109.572 1.50 +BW9 C2C CMC H20 109.572 1.50 +BW9 C2C CMC H21 109.572 1.50 +BW9 H19 CMC H20 109.322 1.87 +BW9 H19 CMC H21 109.322 1.87 +BW9 H20 CMC H21 109.322 1.87 +BW9 CBC CAC C3C 127.109 3.00 +BW9 CBC CAC H22 116.872 2.59 +BW9 C3C CAC H22 116.019 1.61 +BW9 CAC CBC H23 119.970 1.50 +BW9 CAC CBC H24 119.970 1.50 +BW9 H23 CBC H24 120.061 1.50 +BW9 C1D ND C4D 105.249 3.00 +BW9 CHD C1D ND 122.751 3.00 +BW9 CHD C1D C2D 128.506 3.00 +BW9 ND C1D C2D 108.743 1.50 +BW9 C1D C2D CMD 126.624 1.50 +BW9 C1D C2D C3D 108.632 3.00 +BW9 CMD C2D C3D 124.744 3.00 +BW9 C2D C3D C4D 108.632 3.00 +BW9 C2D C3D CAD 125.990 1.50 +BW9 C4D C3D CAD 125.377 3.00 +BW9 ND C4D C3D 108.743 1.50 +BW9 ND C4D CHA 122.751 3.00 +BW9 C3D C4D CHA 128.506 3.00 +BW9 C2D CMD H25 109.572 1.50 +BW9 C2D CMD H26 109.572 1.50 +BW9 C2D CMD H27 109.572 1.50 +BW9 H25 CMD H26 109.322 1.87 +BW9 H25 CMD H27 109.322 1.87 +BW9 H26 CMD H27 109.322 1.87 +BW9 CBD CAD C3D 113.932 3.00 +BW9 CBD CAD H28 108.631 1.50 +BW9 CBD CAD H29 108.631 1.50 +BW9 C3D CAD H28 109.001 1.50 +BW9 C3D CAD H29 109.001 1.50 +BW9 H28 CAD H29 107.419 2.31 +BW9 CGD CBD CAD 114.716 3.00 +BW9 CGD CBD H30 108.586 1.50 +BW9 CGD CBD H31 108.586 1.50 +BW9 CAD CBD H30 108.790 1.50 +BW9 CAD CBD H31 108.790 1.50 +BW9 H30 CBD H31 107.505 1.50 +BW9 O1D CGD CBD 117.968 3.00 +BW9 O1D CGD O2D 124.063 1.82 +BW9 CBD CGD O2D 117.968 3.00 +BW9 NB CR NC 90.0 5.0 +BW9 NB CR ND 180.0 5.0 +BW9 NB CR NA 90.0 5.0 +BW9 NC CR ND 90.0 5.0 +BW9 NC CR NA 180.0 5.0 +BW9 ND CR NA 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BW9 sp2_sp2_99 C3D C4D CHA C1A 180.000 5.0 2 +BW9 sp2_sp2_102 ND C4D CHA H1 180.000 5.0 2 +BW9 sp2_sp2_109 C2A C1A CHA C4D 180.000 5.0 2 +BW9 sp2_sp2_112 NA C1A CHA H1 180.000 5.0 2 +BW9 sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +BW9 sp2_sp3_44 O2A CGA CBA CAA 120.000 20.0 6 +BW9 const_91 C2B C1B NB C4B 0.000 0.0 1 +BW9 const_15 C3B C4B NB C1B 0.000 0.0 1 +BW9 const_25 NB C1B C2B C3B 0.000 0.0 1 +BW9 const_28 CHB C1B C2B CMB 0.000 0.0 1 +BW9 const_21 C1B C2B C3B C4B 0.000 0.0 1 +BW9 const_24 CMB C2B C3B CAB 0.000 0.0 1 +BW9 sp2_sp3_13 C3B C2B CMB H13 150.000 20.0 6 +BW9 const_17 C2B C3B C4B NB 0.000 0.0 1 +BW9 const_20 CAB C3B C4B CHC 0.000 0.0 1 +BW9 sp2_sp2_77 C4B C3B CAB CBB 180.000 5.0 2 +BW9 sp2_sp2_80 C2B C3B CAB H16 180.000 5.0 2 +BW9 sp2_sp2_95 C2B C1B CHB C4A 180.000 5.0 2 +BW9 sp2_sp2_98 NB C1B CHB H2 180.000 5.0 2 +BW9 sp2_sp2_103 C3A C4A CHB C1B 180.000 5.0 2 +BW9 sp2_sp2_106 NA C4A CHB H2 180.000 5.0 2 +BW9 sp2_sp2_65 C3B CAB CBB H17 180.000 5.0 2 +BW9 sp2_sp2_68 H16 CAB CBB H18 180.000 5.0 2 +BW9 const_29 C2C C1C NC C4C 0.000 0.0 1 +BW9 const_81 C3C C4C NC C1C 0.000 0.0 1 +BW9 const_31 NC C1C C2C C3C 0.000 0.0 1 +BW9 const_34 CHC C1C C2C CMC 0.000 0.0 1 +BW9 const_35 C1C C2C C3C C4C 0.000 0.0 1 +BW9 const_38 CMC C2C C3C CAC 0.000 0.0 1 +BW9 sp2_sp3_1 C3C C2C CMC H19 150.000 20.0 6 +BW9 const_39 C2C C3C C4C NC 0.000 0.0 1 +BW9 const_42 CAC C3C C4C CHD 0.000 0.0 1 +BW9 sp2_sp2_61 C2C C3C CAC CBC 180.000 5.0 2 +BW9 sp2_sp2_64 C4C C3C CAC H22 180.000 5.0 2 +BW9 sp2_sp2_57 C3C CAC CBC H23 180.000 5.0 2 +BW9 sp2_sp2_60 H22 CAC CBC H24 180.000 5.0 2 +BW9 sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +BW9 sp2_sp2_76 NB C4B CHC H3 180.000 5.0 2 +BW9 sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 +BW9 sp2_sp2_72 NC C1C CHC H3 180.000 5.0 2 +BW9 const_43 C2D C1D ND C4D 0.000 0.0 1 +BW9 const_93 C3D C4D ND C1D 0.000 0.0 1 +BW9 const_45 ND C1D C2D C3D 0.000 0.0 1 +BW9 const_48 CHD C1D C2D CMD 0.000 0.0 1 +BW9 const_49 C1D C2D C3D C4D 0.000 0.0 1 +BW9 const_52 CMD C2D C3D CAD 0.000 0.0 1 +BW9 sp2_sp3_19 C1D C2D CMD H25 150.000 20.0 6 +BW9 const_53 C2D C3D C4D ND 0.000 0.0 1 +BW9 const_56 CAD C3D C4D CHA 0.000 0.0 1 +BW9 sp2_sp3_26 C2D C3D CAD CBD -90.000 20.0 6 +BW9 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +BW9 sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +BW9 sp2_sp2_83 C3C C4C CHD C1D 180.000 5.0 2 +BW9 sp2_sp2_86 NC C4C CHD H4 180.000 5.0 2 +BW9 sp2_sp2_87 C2D C1D CHD C4C 180.000 5.0 2 +BW9 sp2_sp2_90 ND C1D CHD H4 180.000 5.0 2 +BW9 const_107 C2A C1A NA C4A 0.000 0.0 1 +BW9 const_sp2_sp2_1 C3A C4A NA C1A 0.000 0.0 1 +BW9 const_11 NA C1A C2A C3A 0.000 0.0 1 +BW9 const_14 CHA C1A C2A CAA 0.000 0.0 1 +BW9 sp2_sp3_38 C1A C2A CAA CBA -90.000 20.0 6 +BW9 const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +BW9 const_10 CAA C2A C3A CMA 0.000 0.0 1 +BW9 const_sp2_sp2_3 C2A C3A C4A NA 0.000 0.0 1 +BW9 const_sp2_sp2_6 CMA C3A C4A CHB 0.000 0.0 1 +BW9 sp2_sp3_31 C4A C3A CMA H5 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +BW9 plan-1 C1B 0.020 +BW9 plan-1 C2B 0.020 +BW9 plan-1 C3B 0.020 +BW9 plan-1 C4B 0.020 +BW9 plan-1 CAB 0.020 +BW9 plan-1 CHB 0.020 +BW9 plan-1 CHC 0.020 +BW9 plan-1 CMB 0.020 +BW9 plan-1 NB 0.020 +BW9 plan-2 C1C 0.020 +BW9 plan-2 C2C 0.020 +BW9 plan-2 C3C 0.020 +BW9 plan-2 C4C 0.020 +BW9 plan-2 CAC 0.020 +BW9 plan-2 CHC 0.020 +BW9 plan-2 CHD 0.020 +BW9 plan-2 CMC 0.020 +BW9 plan-2 NC 0.020 +BW9 plan-3 C1D 0.020 +BW9 plan-3 C2D 0.020 +BW9 plan-3 C3D 0.020 +BW9 plan-3 C4D 0.020 +BW9 plan-3 CAD 0.020 +BW9 plan-3 CHA 0.020 +BW9 plan-3 CHD 0.020 +BW9 plan-3 CMD 0.020 +BW9 plan-3 ND 0.020 +BW9 plan-4 C1A 0.020 +BW9 plan-4 C2A 0.020 +BW9 plan-4 C3A 0.020 +BW9 plan-4 C4A 0.020 +BW9 plan-4 CAA 0.020 +BW9 plan-4 CHA 0.020 +BW9 plan-4 CHB 0.020 +BW9 plan-4 CMA 0.020 +BW9 plan-4 NA 0.020 +BW9 plan-5 C1A 0.020 +BW9 plan-5 C4D 0.020 +BW9 plan-5 CHA 0.020 +BW9 plan-5 H1 0.020 +BW9 plan-6 C1B 0.020 +BW9 plan-6 C4A 0.020 +BW9 plan-6 CHB 0.020 +BW9 plan-6 H2 0.020 +BW9 plan-7 C1C 0.020 +BW9 plan-7 C4B 0.020 +BW9 plan-7 CHC 0.020 +BW9 plan-7 H3 0.020 +BW9 plan-8 C1D 0.020 +BW9 plan-8 C4C 0.020 +BW9 plan-8 CHD 0.020 +BW9 plan-8 H4 0.020 +BW9 plan-9 CBA 0.020 +BW9 plan-9 CGA 0.020 +BW9 plan-9 O1A 0.020 +BW9 plan-9 O2A 0.020 +BW9 plan-10 C3B 0.020 +BW9 plan-10 CAB 0.020 +BW9 plan-10 CBB 0.020 +BW9 plan-10 H16 0.020 +BW9 plan-11 CAB 0.020 +BW9 plan-11 CBB 0.020 +BW9 plan-11 H17 0.020 +BW9 plan-11 H18 0.020 +BW9 plan-12 C3C 0.020 +BW9 plan-12 CAC 0.020 +BW9 plan-12 CBC 0.020 +BW9 plan-12 H22 0.020 +BW9 plan-13 CAC 0.020 +BW9 plan-13 CBC 0.020 +BW9 plan-13 H23 0.020 +BW9 plan-13 H24 0.020 +BW9 plan-14 CBD 0.020 +BW9 plan-14 CGD 0.020 +BW9 plan-14 O1D 0.020 +BW9 plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BW9 ring-1 NB YES +BW9 ring-1 C1B YES +BW9 ring-1 C2B YES +BW9 ring-1 C3B YES +BW9 ring-1 C4B YES +BW9 ring-2 NC YES +BW9 ring-2 C1C YES +BW9 ring-2 C2C YES +BW9 ring-2 C3C YES +BW9 ring-2 C4C YES +BW9 ring-3 ND YES +BW9 ring-3 C1D YES +BW9 ring-3 C2D YES +BW9 ring-3 C3D YES +BW9 ring-3 C4D YES +BW9 ring-4 NA YES +BW9 ring-4 C1A YES +BW9 ring-4 C2A YES +BW9 ring-4 C3A YES +BW9 ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BW9 acedrg 290 "dictionary generator" +BW9 acedrg_database 12 "data source" +BW9 rdkit 2019.09.1 "Chemoinformatics tool" +BW9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BW9 servalcat 0.4.62 'optimization tool' diff --git a/b/BWU.cif b/b/BWU.cif new file mode 100644 index 0000000000..0adb523491 --- /dev/null +++ b/b/BWU.cif @@ -0,0 +1,718 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +BWU BWU "Tetraphenylporphycene contating cobalt" NON-POLYMER 76 48 . + +data_comp_BWU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BWU CO CO CO CO 2.00 58.013 3.031 18.084 +BWU C10 C10 C CR16 0 59.482 7.144 14.126 +BWU C13 C13 C CR16 0 55.294 -2.372 23.222 +BWU C15 C15 C CR16 0 55.531 -1.124 21.194 +BWU C20 C20 C CR16 0 54.470 3.634 22.670 +BWU C11 C11 C CR16 0 55.990 -0.084 23.291 +BWU C12 C12 C CR16 0 55.678 -1.265 23.943 +BWU C19 C19 C CR16 0 53.546 4.032 23.622 +BWU C44 C44 C CR15 0 53.875 2.918 18.718 +BWU C41 C41 C CR15 0 54.228 3.290 17.445 +BWU C43 C43 C CR5 0 55.050 2.588 19.407 +BWU N4 N4 N NRD5 0 56.133 2.757 18.561 +BWU C42 C42 C CR5 0 55.626 3.189 17.344 +BWU C40 C40 C CR5 0 56.518 3.461 16.222 +BWU C37 C37 C CR15 0 56.356 3.198 14.851 +BWU N3 N3 N NRD5 -1 57.755 4.060 16.422 +BWU C39 C39 C CR5 0 58.345 4.172 15.173 +BWU C38 C38 C CR15 0 57.482 3.640 14.206 +BWU C26 C26 C C 0 59.650 4.765 14.956 +BWU C22 C22 C CR6 0 59.719 5.802 13.855 +BWU C9 C9 C CR16 0 59.544 8.091 13.118 +BWU C8 C8 C CR16 0 59.842 7.712 11.829 +BWU C7 C7 C CR16 0 60.078 6.387 11.543 +BWU C6 C6 C CR16 0 60.017 5.436 12.548 +BWU C28 C28 C C 0 55.205 2.134 20.776 +BWU C24 C24 C CR6 0 54.197 2.572 21.816 +BWU C18 C18 C CR16 0 52.343 3.375 23.736 +BWU C17 C17 C CR16 0 52.057 2.320 22.900 +BWU C16 C16 C CR16 0 52.977 1.919 21.947 +BWU C27 C27 C C 0 56.259 1.290 21.188 +BWU C23 C23 C CR6 0 55.920 0.003 21.906 +BWU C14 C14 C CR16 0 55.220 -2.304 21.850 +BWU C29 C29 C CR5 0 57.654 1.572 20.935 +BWU C32 C32 C CR15 0 58.721 1.600 21.842 +BWU C31 C31 C CR15 0 59.857 1.907 21.137 +BWU C30 C30 C CR5 0 59.491 2.065 19.788 +BWU N1 N1 N NRD5 -1 58.125 1.862 19.666 +BWU C36 C36 C CR5 0 60.297 2.395 18.618 +BWU N2 N2 N NRD5 0 59.917 3.421 17.765 +BWU C35 C35 C CR15 0 61.481 1.813 18.133 +BWU C34 C34 C CR15 0 61.836 2.484 16.992 +BWU C33 C33 C CR5 0 60.872 3.476 16.765 +BWU C25 C25 C C 0 60.819 4.443 15.689 +BWU C21 C21 C CR6 0 62.127 5.135 15.368 +BWU C1 C1 C CR16 0 63.001 4.607 14.425 +BWU C5 C5 C CR16 0 62.486 6.311 16.015 +BWU C4 C4 C CR16 0 63.684 6.942 15.722 +BWU C3 C3 C CR16 0 64.537 6.407 14.784 +BWU C2 C2 C CR16 0 64.197 5.242 14.136 +BWU H1 H1 H H 0 59.278 7.413 15.006 +BWU H2 H2 H H 0 55.082 -3.177 23.668 +BWU H3 H3 H H 0 55.477 -1.086 20.254 +BWU H4 H4 H H 0 55.292 4.090 22.599 +BWU H5 H5 H H 0 56.252 0.670 23.793 +BWU H6 H6 H H 0 55.729 -1.310 24.884 +BWU H7 H7 H H 0 53.744 4.755 24.194 +BWU H8 H8 H H 0 52.995 2.894 19.056 +BWU H9 H9 H H 0 53.630 3.562 16.769 +BWU H11 H11 H H 0 55.612 2.793 14.437 +BWU H13 H13 H H 0 57.635 3.589 13.277 +BWU H14 H14 H H 0 59.382 8.999 13.315 +BWU H15 H15 H H 0 59.883 8.359 11.143 +BWU H16 H16 H H 0 60.282 6.125 10.661 +BWU H17 H17 H H 0 60.181 4.531 12.344 +BWU H18 H18 H H 0 51.715 3.647 24.386 +BWU H19 H19 H H 0 51.233 1.869 22.977 +BWU H20 H20 H H 0 52.773 1.196 21.378 +BWU H21 H21 H H 0 54.957 -3.062 21.355 +BWU H22 H22 H H 0 58.679 1.440 22.771 +BWU H23 H23 H H 0 60.722 1.992 21.502 +BWU H24 H24 H H 0 61.956 1.093 18.515 +BWU H26 H26 H H 0 62.595 2.302 16.463 +BWU H27 H27 H H 0 62.776 3.810 13.976 +BWU H28 H28 H H 0 61.908 6.684 16.658 +BWU H29 H29 H H 0 63.915 7.740 16.167 +BWU H30 H30 H H 0 65.353 6.838 14.586 +BWU H31 H31 H H 0 64.781 4.874 13.493 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BWU C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BWU C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C12 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C19 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C44 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +BWU C41 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +BWU C43 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>} +BWU N4 N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +BWU C42 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +BWU C40 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +BWU C37 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +BWU N3 N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +BWU C39 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>} +BWU C38 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +BWU C26 C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2) +BWU C22 C[6a](C[6a]C[6a]H)2(CC[5a]C){1|C<3>,2|H<1>} +BWU C9 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BWU C7 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C28 C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2) +BWU C24 C[6a](C[6a]C[6a]H)2(CC[5a]C){1|C<3>,2|H<1>} +BWU C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BWU C17 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C27 C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2) +BWU C23 C[6a](C[6a]C[6a]H)2(CC[5a]C){1|C<3>,2|H<1>} +BWU C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C29 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>} +BWU C32 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +BWU C31 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +BWU C30 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +BWU N1 N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +BWU C36 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>} +BWU N2 N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>} +BWU C35 C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>} +BWU C34 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +BWU C33 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>} +BWU C25 C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[6a]C[6a]2) +BWU C21 C[6a](C[6a]C[6a]H)2(CC[5a]C){1|C<3>,2|H<1>} +BWU C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +BWU C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +BWU C2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +BWU H1 H(C[6a]C[6a]2) +BWU H2 H(C[6a]C[6a]2) +BWU H3 H(C[6a]C[6a]2) +BWU H4 H(C[6a]C[6a]2) +BWU H5 H(C[6a]C[6a]2) +BWU H6 H(C[6a]C[6a]2) +BWU H7 H(C[6a]C[6a]2) +BWU H8 H(C[5a]C[5a]2) +BWU H9 H(C[5a]C[5a]2) +BWU H11 H(C[5a]C[5a]2) +BWU H13 H(C[5a]C[5a]2) +BWU H14 H(C[6a]C[6a]2) +BWU H15 H(C[6a]C[6a]2) +BWU H16 H(C[6a]C[6a]2) +BWU H17 H(C[6a]C[6a]2) +BWU H18 H(C[6a]C[6a]2) +BWU H19 H(C[6a]C[6a]2) +BWU H20 H(C[6a]C[6a]2) +BWU H21 H(C[6a]C[6a]2) +BWU H22 H(C[5a]C[5a]2) +BWU H23 H(C[5a]C[5a]2) +BWU H24 H(C[5a]C[5a]2) +BWU H26 H(C[5a]C[5a]2) +BWU H27 H(C[6a]C[6a]2) +BWU H28 H(C[6a]C[6a]2) +BWU H29 H(C[6a]C[6a]2) +BWU H30 H(C[6a]C[6a]2) +BWU H31 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BWU N4 CO SING n 1.95 0.03 1.95 0.03 +BWU N3 CO SING n 1.95 0.03 1.95 0.03 +BWU N1 CO SING n 1.95 0.03 1.95 0.03 +BWU N2 CO SING n 1.95 0.03 1.95 0.03 +BWU C10 C22 DOUBLE y 1.389 0.0108 1.389 0.0108 +BWU C10 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +BWU C13 C12 DOUBLE y 1.376 0.0130 1.376 0.0130 +BWU C13 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +BWU C15 C23 SINGLE y 1.389 0.0108 1.389 0.0108 +BWU C15 C14 DOUBLE y 1.385 0.0100 1.385 0.0100 +BWU C20 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 +BWU C20 C24 SINGLE y 1.389 0.0108 1.389 0.0108 +BWU C11 C12 SINGLE y 1.385 0.0100 1.385 0.0100 +BWU C11 C23 DOUBLE y 1.389 0.0108 1.389 0.0108 +BWU C19 C18 SINGLE y 1.376 0.0151 1.376 0.0151 +BWU C44 C41 DOUBLE y 1.375 0.0151 1.375 0.0151 +BWU C44 C43 SINGLE y 1.401 0.0100 1.401 0.0100 +BWU C41 C42 SINGLE y 1.407 0.0138 1.407 0.0138 +BWU C43 N4 SINGLE y 1.383 0.0100 1.383 0.0100 +BWU C43 C28 DOUBLE n 1.443 0.0200 1.443 0.0200 +BWU N4 C42 DOUBLE y 1.388 0.0100 1.388 0.0100 +BWU C42 C40 SINGLE n 1.461 0.0100 1.461 0.0100 +BWU C40 C37 DOUBLE y 1.407 0.0138 1.407 0.0138 +BWU C40 N3 SINGLE y 1.388 0.0100 1.388 0.0100 +BWU C37 C38 SINGLE y 1.375 0.0151 1.375 0.0151 +BWU N3 C39 SINGLE y 1.383 0.0100 1.383 0.0100 +BWU C39 C38 DOUBLE y 1.401 0.0100 1.401 0.0100 +BWU C39 C26 SINGLE n 1.443 0.0200 1.443 0.0200 +BWU C26 C22 SINGLE n 1.511 0.0118 1.511 0.0118 +BWU C26 C25 DOUBLE n 1.408 0.0133 1.408 0.0133 +BWU C22 C6 SINGLE y 1.389 0.0108 1.389 0.0108 +BWU C9 C8 DOUBLE y 1.376 0.0151 1.376 0.0151 +BWU C8 C7 SINGLE y 1.376 0.0130 1.376 0.0130 +BWU C7 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +BWU C28 C24 SINGLE n 1.511 0.0118 1.511 0.0118 +BWU C28 C27 SINGLE n 1.408 0.0133 1.408 0.0133 +BWU C24 C16 DOUBLE y 1.389 0.0108 1.389 0.0108 +BWU C18 C17 DOUBLE y 1.376 0.0130 1.376 0.0130 +BWU C17 C16 SINGLE y 1.385 0.0100 1.385 0.0100 +BWU C27 C23 SINGLE n 1.511 0.0118 1.511 0.0118 +BWU C27 C29 DOUBLE n 1.443 0.0200 1.443 0.0200 +BWU C29 C32 SINGLE y 1.401 0.0100 1.401 0.0100 +BWU C29 N1 SINGLE y 1.383 0.0100 1.383 0.0100 +BWU C32 C31 DOUBLE y 1.375 0.0151 1.375 0.0151 +BWU C31 C30 SINGLE y 1.407 0.0138 1.407 0.0138 +BWU C30 N1 SINGLE y 1.388 0.0100 1.388 0.0100 +BWU C30 C36 DOUBLE n 1.461 0.0100 1.461 0.0100 +BWU C36 N2 SINGLE y 1.388 0.0100 1.388 0.0100 +BWU C36 C35 SINGLE y 1.407 0.0138 1.407 0.0138 +BWU N2 C33 DOUBLE y 1.383 0.0100 1.383 0.0100 +BWU C35 C34 DOUBLE y 1.375 0.0151 1.375 0.0151 +BWU C34 C33 SINGLE y 1.401 0.0100 1.401 0.0100 +BWU C33 C25 SINGLE n 1.443 0.0200 1.443 0.0200 +BWU C25 C21 SINGLE n 1.511 0.0118 1.511 0.0118 +BWU C21 C1 DOUBLE y 1.389 0.0108 1.389 0.0108 +BWU C21 C5 SINGLE y 1.389 0.0108 1.389 0.0108 +BWU C1 C2 SINGLE y 1.385 0.0100 1.385 0.0100 +BWU C5 C4 DOUBLE y 1.385 0.0100 1.385 0.0100 +BWU C4 C3 SINGLE y 1.376 0.0151 1.376 0.0151 +BWU C3 C2 DOUBLE y 1.376 0.0130 1.376 0.0130 +BWU C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C13 H2 SINGLE n 1.085 0.0150 0.944 0.0170 +BWU C15 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C20 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C11 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C12 H6 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C19 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C44 H8 SINGLE n 1.085 0.0150 0.943 0.0139 +BWU C41 H9 SINGLE n 1.085 0.0150 0.943 0.0173 +BWU C37 H11 SINGLE n 1.085 0.0150 0.943 0.0173 +BWU C38 H13 SINGLE n 1.085 0.0150 0.943 0.0139 +BWU C9 H14 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C8 H15 SINGLE n 1.085 0.0150 0.944 0.0170 +BWU C7 H16 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C6 H17 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C18 H18 SINGLE n 1.085 0.0150 0.944 0.0170 +BWU C17 H19 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C16 H20 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C14 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C32 H22 SINGLE n 1.085 0.0150 0.943 0.0139 +BWU C31 H23 SINGLE n 1.085 0.0150 0.943 0.0173 +BWU C35 H24 SINGLE n 1.085 0.0150 0.943 0.0173 +BWU C34 H26 SINGLE n 1.085 0.0150 0.943 0.0139 +BWU C1 H27 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C5 H28 SINGLE n 1.085 0.0150 0.942 0.0169 +BWU C4 H29 SINGLE n 1.085 0.0150 0.943 0.0175 +BWU C3 H30 SINGLE n 1.085 0.0150 0.944 0.0170 +BWU C2 H31 SINGLE n 1.085 0.0150 0.943 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +BWU C22 C10 C9 120.658 1.50 +BWU C22 C10 H1 119.669 1.50 +BWU C9 C10 H1 119.673 1.50 +BWU C12 C13 C14 119.916 1.50 +BWU C12 C13 H2 120.042 1.50 +BWU C14 C13 H2 120.042 1.50 +BWU C23 C15 C14 120.658 1.50 +BWU C23 C15 H3 119.669 1.50 +BWU C14 C15 H3 119.673 1.50 +BWU C19 C20 C24 120.658 1.50 +BWU C19 C20 H4 119.673 1.50 +BWU C24 C20 H4 119.669 1.50 +BWU C12 C11 C23 120.658 1.50 +BWU C12 C11 H5 119.673 1.50 +BWU C23 C11 H5 119.669 1.50 +BWU C13 C12 C11 120.223 1.50 +BWU C13 C12 H6 119.943 1.50 +BWU C11 C12 H6 119.833 1.50 +BWU C20 C19 C18 120.223 1.50 +BWU C20 C19 H7 119.833 1.50 +BWU C18 C19 H7 119.943 1.50 +BWU C41 C44 C43 107.995 3.00 +BWU C41 C44 H8 125.282 1.50 +BWU C43 C44 H8 126.722 1.50 +BWU C44 C41 C42 108.413 3.00 +BWU C44 C41 H9 125.263 1.50 +BWU C42 C41 H9 126.325 2.46 +BWU C44 C43 N4 109.051 2.03 +BWU C44 C43 C28 128.725 3.00 +BWU N4 C43 C28 122.224 3.00 +BWU C43 N4 C42 106.135 1.50 +BWU C41 C42 N4 108.406 1.50 +BWU C41 C42 C40 130.275 1.50 +BWU N4 C42 C40 121.319 2.35 +BWU C42 C40 C37 130.275 1.50 +BWU C42 C40 N3 121.319 2.35 +BWU C37 C40 N3 108.406 1.50 +BWU C40 C37 C38 108.413 3.00 +BWU C40 C37 H11 126.325 2.46 +BWU C38 C37 H11 125.263 1.50 +BWU C40 N3 C39 106.135 1.50 +BWU N3 C39 C38 109.051 2.03 +BWU N3 C39 C26 122.224 3.00 +BWU C38 C39 C26 128.725 3.00 +BWU C37 C38 C39 107.995 3.00 +BWU C37 C38 H13 125.282 1.50 +BWU C39 C38 H13 126.722 1.50 +BWU C39 C26 C22 118.855 3.00 +BWU C39 C26 C25 123.823 3.00 +BWU C22 C26 C25 117.322 3.00 +BWU C10 C22 C26 120.839 1.83 +BWU C10 C22 C6 118.322 1.50 +BWU C26 C22 C6 120.839 1.83 +BWU C10 C9 C8 120.223 1.50 +BWU C10 C9 H14 119.833 1.50 +BWU C8 C9 H14 119.943 1.50 +BWU C9 C8 C7 119.916 1.50 +BWU C9 C8 H15 120.042 1.50 +BWU C7 C8 H15 120.042 1.50 +BWU C8 C7 C6 120.223 1.50 +BWU C8 C7 H16 119.943 1.50 +BWU C6 C7 H16 119.833 1.50 +BWU C22 C6 C7 120.658 1.50 +BWU C22 C6 H17 119.669 1.50 +BWU C7 C6 H17 119.673 1.50 +BWU C43 C28 C24 118.855 3.00 +BWU C43 C28 C27 123.823 3.00 +BWU C24 C28 C27 117.322 3.00 +BWU C20 C24 C28 120.839 1.83 +BWU C20 C24 C16 118.322 1.50 +BWU C28 C24 C16 120.839 1.83 +BWU C19 C18 C17 119.916 1.50 +BWU C19 C18 H18 120.042 1.50 +BWU C17 C18 H18 120.042 1.50 +BWU C18 C17 C16 120.223 1.50 +BWU C18 C17 H19 119.943 1.50 +BWU C16 C17 H19 119.833 1.50 +BWU C24 C16 C17 120.658 1.50 +BWU C24 C16 H20 119.669 1.50 +BWU C17 C16 H20 119.673 1.50 +BWU C28 C27 C23 117.322 3.00 +BWU C28 C27 C29 123.823 3.00 +BWU C23 C27 C29 118.855 3.00 +BWU C15 C23 C11 118.322 1.50 +BWU C15 C23 C27 120.839 1.83 +BWU C11 C23 C27 120.839 1.83 +BWU C13 C14 C15 120.223 1.50 +BWU C13 C14 H21 119.943 1.50 +BWU C15 C14 H21 119.833 1.50 +BWU C27 C29 C32 128.725 3.00 +BWU C27 C29 N1 122.224 3.00 +BWU C32 C29 N1 109.051 2.03 +BWU C29 C32 C31 107.995 3.00 +BWU C29 C32 H22 126.722 1.50 +BWU C31 C32 H22 125.282 1.50 +BWU C32 C31 C30 108.413 3.00 +BWU C32 C31 H23 125.263 1.50 +BWU C30 C31 H23 126.325 2.46 +BWU C31 C30 N1 108.406 1.50 +BWU C31 C30 C36 130.275 1.50 +BWU N1 C30 C36 121.319 2.35 +BWU C29 N1 C30 106.135 1.50 +BWU C30 C36 N2 121.319 2.35 +BWU C30 C36 C35 130.275 1.50 +BWU N2 C36 C35 108.406 1.50 +BWU C36 N2 C33 106.135 1.50 +BWU C36 C35 C34 108.413 3.00 +BWU C36 C35 H24 126.325 2.46 +BWU C34 C35 H24 125.263 1.50 +BWU C35 C34 C33 107.995 3.00 +BWU C35 C34 H26 125.282 1.50 +BWU C33 C34 H26 126.722 1.50 +BWU N2 C33 C34 109.051 2.03 +BWU N2 C33 C25 122.224 3.00 +BWU C34 C33 C25 128.725 3.00 +BWU C26 C25 C33 123.823 3.00 +BWU C26 C25 C21 117.322 3.00 +BWU C33 C25 C21 118.855 3.00 +BWU C25 C21 C1 120.839 1.83 +BWU C25 C21 C5 120.839 1.83 +BWU C1 C21 C5 118.322 1.50 +BWU C21 C1 C2 120.658 1.50 +BWU C21 C1 H27 119.669 1.50 +BWU C2 C1 H27 119.673 1.50 +BWU C21 C5 C4 120.658 1.50 +BWU C21 C5 H28 119.669 1.50 +BWU C4 C5 H28 119.673 1.50 +BWU C5 C4 C3 120.223 1.50 +BWU C5 C4 H29 119.833 1.50 +BWU C3 C4 H29 119.943 1.50 +BWU C4 C3 C2 119.916 1.50 +BWU C4 C3 H30 120.042 1.50 +BWU C2 C3 H30 120.042 1.50 +BWU C1 C2 C3 120.223 1.50 +BWU C1 C2 H31 119.833 1.50 +BWU C3 C2 H31 119.943 1.50 +BWU N4 CO N1 90.035 6.162 +BWU N4 CO N2 180.0 9.667 +BWU N4 CO N3 90.035 6.162 +BWU N1 CO N2 90.035 6.162 +BWU N1 CO N3 180.0 9.667 +BWU N2 CO N3 90.035 6.162 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +BWU const_sp2_sp2_1 C9 C10 C22 C6 0.000 0.0 1 +BWU const_sp2_sp2_4 H1 C10 C22 C26 0.000 0.0 1 +BWU const_133 C22 C10 C9 C8 0.000 0.0 1 +BWU const_136 H1 C10 C9 H14 0.000 0.0 1 +BWU const_129 C41 C42 N4 C43 0.000 0.0 1 +BWU sp2_sp2_153 C37 C40 C42 C41 180.000 5.0 2 +BWU sp2_sp2_156 N3 C40 C42 N4 180.000 5.0 2 +BWU const_107 C38 C37 C40 N3 0.000 0.0 1 +BWU const_110 H11 C37 C40 C42 0.000 0.0 1 +BWU const_157 C37 C40 N3 C39 0.000 0.0 1 +BWU const_111 C40 C37 C38 C39 0.000 0.0 1 +BWU const_114 H11 C37 C38 H13 0.000 0.0 1 +BWU const_119 C38 C39 N3 C40 0.000 0.0 1 +BWU const_115 C37 C38 C39 N3 0.000 0.0 1 +BWU const_118 H13 C38 C39 C26 0.000 0.0 1 +BWU sp2_sp2_159 C22 C26 C39 C38 180.000 5.0 2 +BWU sp2_sp2_162 C25 C26 C39 N3 180.000 5.0 2 +BWU sp2_sp2_163 C10 C22 C26 C39 180.000 5.0 2 +BWU sp2_sp2_166 C6 C22 C26 C25 180.000 5.0 2 +BWU sp2_sp2_167 C33 C25 C26 C39 180.000 5.0 2 +BWU sp2_sp2_170 C21 C25 C26 C22 180.000 5.0 2 +BWU const_sp2_sp2_5 C10 C22 C6 C7 0.000 0.0 1 +BWU const_sp2_sp2_8 C26 C22 C6 H17 0.000 0.0 1 +BWU const_17 C7 C8 C9 C10 0.000 0.0 1 +BWU const_20 H15 C8 C9 H14 0.000 0.0 1 +BWU const_137 C12 C13 C14 C15 0.000 0.0 1 +BWU const_140 H2 C13 C14 H21 0.000 0.0 1 +BWU const_21 C11 C12 C13 C14 0.000 0.0 1 +BWU const_24 H6 C12 C13 H2 0.000 0.0 1 +BWU const_13 C6 C7 C8 C9 0.000 0.0 1 +BWU const_16 H16 C7 C8 H15 0.000 0.0 1 +BWU const_sp2_sp2_9 C22 C6 C7 C8 0.000 0.0 1 +BWU const_12 H17 C6 C7 H16 0.000 0.0 1 +BWU sp2_sp2_171 C20 C24 C28 C43 180.000 5.0 2 +BWU sp2_sp2_174 C16 C24 C28 C27 180.000 5.0 2 +BWU sp2_sp2_175 C23 C27 C28 C43 180.000 5.0 2 +BWU sp2_sp2_178 C29 C27 C28 C24 180.000 5.0 2 +BWU const_57 C17 C16 C24 C20 0.000 0.0 1 +BWU const_60 H20 C16 C24 C28 0.000 0.0 1 +BWU const_49 C16 C17 C18 C19 0.000 0.0 1 +BWU const_52 H19 C17 C18 H18 0.000 0.0 1 +BWU const_53 C24 C16 C17 C18 0.000 0.0 1 +BWU const_56 H20 C16 C17 H19 0.000 0.0 1 +BWU sp2_sp2_179 C15 C23 C27 C28 180.000 5.0 2 +BWU sp2_sp2_182 C11 C23 C27 C29 180.000 5.0 2 +BWU sp2_sp2_183 C28 C27 C29 C32 180.000 5.0 2 +BWU sp2_sp2_186 C23 C27 C29 N1 180.000 5.0 2 +BWU const_33 C14 C15 C23 C11 0.000 0.0 1 +BWU const_36 H3 C15 C23 C27 0.000 0.0 1 +BWU const_37 C13 C14 C15 C23 0.000 0.0 1 +BWU const_40 H21 C14 C15 H3 0.000 0.0 1 +BWU const_81 N1 C29 C32 C31 0.000 0.0 1 +BWU const_84 C27 C29 C32 H22 0.000 0.0 1 +BWU const_187 C32 C29 N1 C30 0.000 0.0 1 +BWU const_85 C30 C31 C32 C29 0.000 0.0 1 +BWU const_88 H23 C31 C32 H22 0.000 0.0 1 +BWU const_89 N1 C30 C31 C32 0.000 0.0 1 +BWU const_92 C36 C30 C31 H23 0.000 0.0 1 +BWU const_93 C31 C30 N1 C29 0.000 0.0 1 +BWU sp2_sp2_189 C31 C30 C36 C35 180.000 5.0 2 +BWU sp2_sp2_192 N1 C30 C36 N2 180.000 5.0 2 +BWU const_95 C35 C36 N2 C33 0.000 0.0 1 +BWU const_193 C34 C35 C36 N2 0.000 0.0 1 +BWU const_196 H24 C35 C36 C30 0.000 0.0 1 +BWU const_97 C34 C33 N2 C36 0.000 0.0 1 +BWU const_103 C33 C34 C35 C36 0.000 0.0 1 +BWU const_106 H26 C34 C35 H24 0.000 0.0 1 +BWU const_99 N2 C33 C34 C35 0.000 0.0 1 +BWU const_102 C25 C33 C34 H26 0.000 0.0 1 +BWU const_141 C19 C20 C24 C16 0.000 0.0 1 +BWU const_144 H4 C20 C24 C28 0.000 0.0 1 +BWU const_41 C18 C19 C20 C24 0.000 0.0 1 +BWU const_44 H7 C19 C20 H4 0.000 0.0 1 +BWU sp2_sp2_197 C26 C25 C33 C34 180.000 5.0 2 +BWU sp2_sp2_200 C21 C25 C33 N2 180.000 5.0 2 +BWU sp2_sp2_201 C1 C21 C25 C26 180.000 5.0 2 +BWU sp2_sp2_204 C5 C21 C25 C33 180.000 5.0 2 +BWU const_61 C2 C1 C21 C5 0.000 0.0 1 +BWU const_64 H27 C1 C21 C25 0.000 0.0 1 +BWU const_205 C1 C21 C5 C4 0.000 0.0 1 +BWU const_208 C25 C21 C5 H28 0.000 0.0 1 +BWU const_65 C21 C1 C2 C3 0.000 0.0 1 +BWU const_68 H27 C1 C2 H31 0.000 0.0 1 +BWU const_77 C3 C4 C5 C21 0.000 0.0 1 +BWU const_80 H29 C4 C5 H28 0.000 0.0 1 +BWU const_73 C2 C3 C4 C5 0.000 0.0 1 +BWU const_76 H30 C3 C4 H29 0.000 0.0 1 +BWU const_69 C1 C2 C3 C4 0.000 0.0 1 +BWU const_72 H31 C2 C3 H30 0.000 0.0 1 +BWU const_29 C12 C11 C23 C15 0.000 0.0 1 +BWU const_32 H5 C11 C23 C27 0.000 0.0 1 +BWU const_25 C23 C11 C12 C13 0.000 0.0 1 +BWU const_28 H5 C11 C12 H6 0.000 0.0 1 +BWU const_45 C17 C18 C19 C20 0.000 0.0 1 +BWU const_48 H18 C18 C19 H7 0.000 0.0 1 +BWU const_121 C42 C41 C44 C43 0.000 0.0 1 +BWU const_124 H9 C41 C44 H8 0.000 0.0 1 +BWU const_145 N4 C43 C44 C41 0.000 0.0 1 +BWU const_148 C28 C43 C44 H8 0.000 0.0 1 +BWU const_125 C44 C41 C42 N4 0.000 0.0 1 +BWU const_128 H9 C41 C42 C40 0.000 0.0 1 +BWU const_131 C44 C43 N4 C42 0.000 0.0 1 +BWU sp2_sp2_149 C24 C28 C43 C44 180.000 5.0 2 +BWU sp2_sp2_152 C27 C28 C43 N4 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +BWU plan-1 C10 0.020 +BWU plan-1 C22 0.020 +BWU plan-1 C26 0.020 +BWU plan-1 C6 0.020 +BWU plan-1 C7 0.020 +BWU plan-1 C8 0.020 +BWU plan-1 C9 0.020 +BWU plan-1 H1 0.020 +BWU plan-1 H14 0.020 +BWU plan-1 H15 0.020 +BWU plan-1 H16 0.020 +BWU plan-1 H17 0.020 +BWU plan-2 C28 0.020 +BWU plan-2 C40 0.020 +BWU plan-2 C41 0.020 +BWU plan-2 C42 0.020 +BWU plan-2 C43 0.020 +BWU plan-2 C44 0.020 +BWU plan-2 H8 0.020 +BWU plan-2 H9 0.020 +BWU plan-2 N4 0.020 +BWU plan-3 C26 0.020 +BWU plan-3 C37 0.020 +BWU plan-3 C38 0.020 +BWU plan-3 C39 0.020 +BWU plan-3 C40 0.020 +BWU plan-3 C42 0.020 +BWU plan-3 H11 0.020 +BWU plan-3 H13 0.020 +BWU plan-3 N3 0.020 +BWU plan-4 C11 0.020 +BWU plan-4 C12 0.020 +BWU plan-4 C13 0.020 +BWU plan-4 C14 0.020 +BWU plan-4 C15 0.020 +BWU plan-4 C23 0.020 +BWU plan-4 C27 0.020 +BWU plan-4 H2 0.020 +BWU plan-4 H21 0.020 +BWU plan-4 H3 0.020 +BWU plan-4 H5 0.020 +BWU plan-4 H6 0.020 +BWU plan-5 C16 0.020 +BWU plan-5 C17 0.020 +BWU plan-5 C18 0.020 +BWU plan-5 C19 0.020 +BWU plan-5 C20 0.020 +BWU plan-5 C24 0.020 +BWU plan-5 C28 0.020 +BWU plan-5 H18 0.020 +BWU plan-5 H19 0.020 +BWU plan-5 H20 0.020 +BWU plan-5 H4 0.020 +BWU plan-5 H7 0.020 +BWU plan-6 C27 0.020 +BWU plan-6 C29 0.020 +BWU plan-6 C30 0.020 +BWU plan-6 C31 0.020 +BWU plan-6 C32 0.020 +BWU plan-6 C36 0.020 +BWU plan-6 H22 0.020 +BWU plan-6 H23 0.020 +BWU plan-6 N1 0.020 +BWU plan-7 C25 0.020 +BWU plan-7 C30 0.020 +BWU plan-7 C33 0.020 +BWU plan-7 C34 0.020 +BWU plan-7 C35 0.020 +BWU plan-7 C36 0.020 +BWU plan-7 H24 0.020 +BWU plan-7 H26 0.020 +BWU plan-7 N2 0.020 +BWU plan-8 C1 0.020 +BWU plan-8 C2 0.020 +BWU plan-8 C21 0.020 +BWU plan-8 C25 0.020 +BWU plan-8 C3 0.020 +BWU plan-8 C4 0.020 +BWU plan-8 C5 0.020 +BWU plan-8 H27 0.020 +BWU plan-8 H28 0.020 +BWU plan-8 H29 0.020 +BWU plan-8 H30 0.020 +BWU plan-8 H31 0.020 +BWU plan-9 C22 0.020 +BWU plan-9 C25 0.020 +BWU plan-9 C26 0.020 +BWU plan-9 C39 0.020 +BWU plan-10 C24 0.020 +BWU plan-10 C27 0.020 +BWU plan-10 C28 0.020 +BWU plan-10 C43 0.020 +BWU plan-11 C23 0.020 +BWU plan-11 C27 0.020 +BWU plan-11 C28 0.020 +BWU plan-11 C29 0.020 +BWU plan-12 C21 0.020 +BWU plan-12 C25 0.020 +BWU plan-12 C26 0.020 +BWU plan-12 C33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BWU ring-1 C10 YES +BWU ring-1 C22 YES +BWU ring-1 C9 YES +BWU ring-1 C8 YES +BWU ring-1 C7 YES +BWU ring-1 C6 YES +BWU ring-2 C44 YES +BWU ring-2 C41 YES +BWU ring-2 C43 YES +BWU ring-2 N4 YES +BWU ring-2 C42 YES +BWU ring-3 C40 YES +BWU ring-3 C37 YES +BWU ring-3 N3 YES +BWU ring-3 C39 YES +BWU ring-3 C38 YES +BWU ring-4 C13 YES +BWU ring-4 C15 YES +BWU ring-4 C11 YES +BWU ring-4 C12 YES +BWU ring-4 C23 YES +BWU ring-4 C14 YES +BWU ring-5 C20 YES +BWU ring-5 C19 YES +BWU ring-5 C24 YES +BWU ring-5 C18 YES +BWU ring-5 C17 YES +BWU ring-5 C16 YES +BWU ring-6 C29 YES +BWU ring-6 C32 YES +BWU ring-6 C31 YES +BWU ring-6 C30 YES +BWU ring-6 N1 YES +BWU ring-7 C36 YES +BWU ring-7 N2 YES +BWU ring-7 C35 YES +BWU ring-7 C34 YES +BWU ring-7 C33 YES +BWU ring-8 C21 YES +BWU ring-8 C1 YES +BWU ring-8 C5 YES +BWU ring-8 C4 YES +BWU ring-8 C3 YES +BWU ring-8 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BWU acedrg 290 "dictionary generator" +BWU acedrg_database 12 "data source" +BWU rdkit 2019.09.1 "Chemoinformatics tool" +BWU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +BWU servalcat 0.4.62 'optimization tool' diff --git a/c/C1O.cif b/c/C1O.cif index c95b647c44..19343158aa 100644 --- a/c/C1O.cif +++ b/c/C1O.cif @@ -7,37 +7,200 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C1O C1O 'CU-O LINKAGE ' NON-POLYMER 2 2 . +C1O C1O c1o NON-POLYMER 1 1 '.' data_comp_C1O +_chem_comp.id C1O +_chem_comp.name "CU-O LINKAGE" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cu O" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 79.545 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code C1O +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1AOZ +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -C1O O3 O O 0.000 0.000 0.000 0.000 -C1O CU4 CU CU 0.000 -0.876 0.000 0.882 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -C1O O3 n/a CU4 START -C1O CU4 O3 . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +C1O CU4 CU4 CU CU 0 0 N N N N N N 34.650 11.736 57.042 CU4 C1O 1 +C1O O3 O3 O O 0 1 N N N N N N 33.239 11.945 58.483 O3 C1O 2 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C1O CU4 O3 double 1.915 0.020 1.915 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +C1O CU4 O3 DOUB N N 1 2.28 0.11 2.28 0.11 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +C1O SMILES ACDLabs 10.04 "[Cu]=O" +C1O SMILES_CANONICAL CACTVS 3.341 O=[Cu] +C1O SMILES CACTVS 3.341 O=[Cu] +C1O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O=[Cu] +C1O SMILES "OpenEye OEToolkits" 1.5.0 O=[Cu] +C1O InChI InChI 1.03 InChI=1S/Cu.O +C1O InChIKey InChI 1.03 QPLDLSVMHZLSFG-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +C1O "SYSTEMATIC NAME" ACDLabs 10.04 oxocopper +C1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxocopper + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +C1O 'Create component' 1999-07-08 RCSB +C1O 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +C1O CU4 Cu 3.000 0.000 1 +C1O O3 O 4.500 0.000 2 + +_pdbe_chem_comp_bond_depiction.comp_id C1O +_pdbe_chem_comp_bond_depiction.atom_id_1 CU4 +_pdbe_chem_comp_bond_depiction.atom_id_2 O3 +_pdbe_chem_comp_bond_depiction.value_order DOUBLE +_pdbe_chem_comp_bond_depiction.bond_dir NONE +_pdbe_chem_comp_bond_depiction.pdbx_ordinal 1 + +_pdbe_chem_comp_rdkit_properties.comp_id C1O +_pdbe_chem_comp_rdkit_properties.exactmw 78.925 +_pdbe_chem_comp_rdkit_properties.amw 79.545 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 20.679 +_pdbe_chem_comp_rdkit_properties.tpsa 17.070 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.121 +_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 +_pdbe_chem_comp_rdkit_properties.chi0v 1.651 +_pdbe_chem_comp_rdkit_properties.chi1v 0.508 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 0.710 +_pdbe_chem_comp_rdkit_properties.chi1n 0.123 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.319 +_pdbe_chem_comp_rdkit_properties.kappa1 2.319 +_pdbe_chem_comp_rdkit_properties.kappa2 1.319 +_pdbe_chem_comp_rdkit_properties.kappa3 1.450 +_pdbe_chem_comp_rdkit_properties.Phi 1.530 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +C1O UniChem PDBe C1O +C1O UniChem eMolecules 480301 +C1O UniChem SureChEMBL SCHEMBL22084 +C1O UniChem 'PubChem TPHARMA' 16068276 +C1O UniChem PubChem 14829 +C1O UniChem Nikkaji J43.798K +C1O UniChem 'EPA CompTox Dashboard' DTXSID5034488 +C1O UniChem DrugCentral 4291 +C1O UniChem ChemicalBook CB6853040 +C1O UniChem 'Probes And Drugs' PD073858 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +C1O CU4 0.866 0.000 0.000 ETKDGv3 1 +C1O O3 -0.866 0.000 0.000 ETKDGv3 2 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +C1O servalcat 0.4.62 'optimization tool' diff --git a/c/C2C.cif b/c/C2C.cif index 2d60b27a9c..1f6714d5ff 100644 --- a/c/C2C.cif +++ b/c/C2C.cif @@ -7,59 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2C C2C 'CU-CL-CU LINKAGE ' NON-POLYMER 3 3 . +C2C C2C c2c NON-POLYMER 1 1 '.' data_comp_C2C +_chem_comp.id C2C +_chem_comp.name "CU-CL-CU LINKAGE" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cl Cu2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2002-11-21 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 162.545 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code C2C +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1N68 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -C2C CU3 CU CU 0.000 0.000 0.000 0.000 -C2C CL CL CL 0.000 -1.860 0.000 0.000 -C2C CU2 CU CU 0.000 -3.720 0.000 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -C2C CU3 n/a CL START -C2C CL CU3 CU2 . -C2C CU2 CL . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +C2C CU2 CU2 CU CU 0 0 N N N N N N 18.027 11.010 38.764 CU2 C2C 1 +C2C CL CL CL CL 0 0 N N N N N N 16.112 9.795 38.318 CL C2C 2 +C2C CU3 CU3 CU CU 0 0 N N N N N N 14.103 8.474 37.659 CU3 C2C 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C2C CU2 CL single 2.475 0.020 2.475 0.020 -C2C CL CU3 single 2.475 0.020 2.475 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +C2C CU2 CL SING N N 1 2.26 0.04 2.26 0.04 +C2C CL CU3 SING N N 2 2.26 0.04 2.26 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +C2C InChI InChI 1.06 InChI=1S/ClH.2Cu/h1H;; +C2C InChIKey InChI 1.06 XYAVAGPUXSMZBF-UHFFFAOYSA-N +C2C SMILES_CANONICAL CACTVS 3.385 "[Cu][Cl][Cu]" +C2C SMILES CACTVS 3.385 "[Cu][Cl][Cu]" +C2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cl([Cu])[Cu] +C2C SMILES "OpenEye OEToolkits" 2.0.7 Cl([Cu])[Cu] + +_pdbx_chem_comp_identifier.comp_id C2C +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 2.0.7 +_pdbx_chem_comp_identifier.identifier (cuprio-$l^{2}-chloranyl)copper + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +C2C 'Create component' 2002-11-21 RCSB +C2C 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +C2C CU2 Cu 4.500 0.000 1 +C2C CL Cl 4.500 3.750 2 +C2C CU3 Cu 1.500 1.875 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +C2C CU2 CL SINGLE NONE 1 +C2C CL CU3 SINGLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id C2C +_pdbe_chem_comp_rdkit_properties.exactmw 160.828 +_pdbe_chem_comp_rdkit_properties.amw 162.545 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 38.160 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.005 +_pdbe_chem_comp_rdkit_properties.CrippenMR 0 +_pdbe_chem_comp_rdkit_properties.chi0v 3.620 +_pdbe_chem_comp_rdkit_properties.chi1v 2.819 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 0.981 +_pdbe_chem_comp_rdkit_properties.chi1n 0.228 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.329 +_pdbe_chem_comp_rdkit_properties.kappa1 4.329 +_pdbe_chem_comp_rdkit_properties.kappa2 3.329 +_pdbe_chem_comp_rdkit_properties.kappa3 3.329 +_pdbe_chem_comp_rdkit_properties.Phi 4.804 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +C2C UniChem PDBe C2C +C2C UniChem SureChEMBL SCHEMBL2577038 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -C2C CU3 CL CU2 180.000 3.000 +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +C2C CU2 -1.452 -0.099 -0.000 ETKDGv3 1 +C2C CL -0.222 0.163 -0.000 ETKDGv3 2 +C2C CU3 1.675 -0.064 0.000 ETKDGv3 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -C2C chir_01 CL CU3 CU2 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +C2C servalcat 0.4.62 'optimization tool' diff --git a/c/C2O.cif b/c/C2O.cif index 3a3b099eb7..cd26a4d27a 100644 --- a/c/C2O.cif +++ b/c/C2O.cif @@ -7,49 +7,205 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2O C2O 'CU-O-CU LINKAGE ' NON-POLYMER 3 3 . +C2O C2O c2o NON-POLYMER 1 1 '.' data_comp_C2O +_chem_comp.id C2O +_chem_comp.name "CU-O-CU LINKAGE" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cu2 O" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 143.091 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code C2O +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1AOZ +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -C2O CU3 CU CU 0.000 0.000 0.000 0.000 -C2O O1 O O2 0.000 -1.492 0.000 -0.152 -C2O CU2 CU CU 0.000 -1.778 0.000 -1.624 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -C2O CU3 n/a O1 START -C2O O1 CU3 CU2 . -C2O CU2 O1 . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +C2O CU2 CU2 CU CU 0 0 N N N N N N 38.272 12.716 55.936 CU2 C2O 1 +C2O CU3 CU3 CU CU 0 0 N N N N N N 35.732 11.412 53.525 CU3 C2O 2 +C2O O1 O1 O O 0 1 N N N N N N 37.497 12.002 54.240 O1 C2O 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C2O CU2 O1 single 2.010 0.020 2.010 0.020 -C2O O1 CU3 single 2.010 0.020 2.010 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +C2O CU2 O1 SING N N 1 2.18 0.24 2.18 0.24 +C2O CU3 O1 SING N N 2 0.00 0.00 0.00 0.00 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +C2O SMILES_CANONICAL CACTVS 3.341 "[Cu]O[Cu]" +C2O SMILES CACTVS 3.341 "[Cu]O[Cu]" +C2O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O([Cu])[Cu] +C2O SMILES "OpenEye OEToolkits" 1.5.0 O([Cu])[Cu] +C2O InChI InChI 1.03 InChI=1S/2Cu.O +C2O InChIKey InChI 1.03 BERDEBHAJNAUOM-UHFFFAOYSA-N + +_pdbx_chem_comp_identifier.comp_id C2O +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.5.0 +_pdbx_chem_comp_identifier.identifier cupriooxycopper + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +C2O 'Create component' 1999-07-08 RCSB +C2O 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +C2O CU2 Cu 4.299 -0.375 1 +C2O CU3 Cu 5.598 0.375 2 +C2O O1 O 3.000 0.375 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +C2O CU2 O1 SINGLE NONE 1 +C2O CU3 O1 SINGLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id C2O +_pdbe_chem_comp_rdkit_properties.exactmw 141.854 +_pdbe_chem_comp_rdkit_properties.amw 143.091 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 36.013 +_pdbe_chem_comp_rdkit_properties.tpsa 9.230 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.073 +_pdbe_chem_comp_rdkit_properties.CrippenMR 1.085 +_pdbe_chem_comp_rdkit_properties.chi0v 2.895 +_pdbe_chem_comp_rdkit_properties.chi1v 1.015 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.011 +_pdbe_chem_comp_rdkit_properties.chi1n 0.246 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.999 +_pdbe_chem_comp_rdkit_properties.kappa1 3.999 +_pdbe_chem_comp_rdkit_properties.kappa2 2.999 +_pdbe_chem_comp_rdkit_properties.kappa3 2.999 +_pdbe_chem_comp_rdkit_properties.Phi 3.998 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +C2O UniChem PDBe C2O +C2O UniChem eMolecules 480295 +C2O UniChem SureChEMBL SCHEMBL2711 +C2O UniChem 'PubChem TPHARMA' 16901872 +C2O UniChem ACTor 1317-39-1 +C2O UniChem Nikkaji J95.201J +C2O UniChem 'EPA CompTox Dashboard' DTXSID0034489 +C2O UniChem BRENDA 152021 +C2O UniChem ChemicalBook CB51451725 +C2O UniChem PubChem 73431504 +C2O UniChem PubChem 154098674 +C2O UniChem PubChem 18346908 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +C2O CU2 1.656 -0.260 0.000 ETKDGv3 1 +C2O CU3 -1.166 -0.829 -0.000 ETKDGv3 2 +C2O O1 -0.491 1.089 -0.000 ETKDGv3 3 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -C2O CU3 O1 CU2 120.000 3.000 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +C2O servalcat 0.4.62 'optimization tool' diff --git a/c/C4R.cif b/c/C4R.cif index 0d9bae7104..5045e8d3bb 100644 --- a/c/C4R.cif +++ b/c/C4R.cif @@ -7,9 +7,10 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C4R C4R "(R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium" peptide 31 15 . +C4R C4R "(R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium" peptide 29 14 . data_comp_C4R + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -20,78 +21,114 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C4R OXT OXT O OC -1 -17.497 -40.940 2.300 -C4R O O O O 0 -19.439 -40.648 1.251 -C4R C C C C 0 -18.732 -41.106 2.176 -C4R CA CA C CH1 0 -19.444 -41.946 3.253 -C4R N N N NT3 1 -18.761 -43.262 3.364 -C4R CB CB C CH2 0 -19.488 -41.265 4.624 -C4R SG SG S SH1 0 -19.752 -39.464 4.420 -C4R C15 C15 C CH1 0 -21.375 -38.928 5.010 -C4R C13 C13 C CH1 0 -21.349 -37.768 6.016 -C4R C12 C12 C CR56 0 -20.252 -36.915 5.415 -C4R C11 C11 C CR56 0 -20.345 -37.196 4.081 -C4R C16 C16 C CH2 0 -22.672 -37.033 5.757 -C4R C17 C17 C CH2 0 -22.828 -37.118 4.248 -C4R C10 C10 C CH1 0 -21.621 -37.972 3.845 -C4R RH RH RH RH 1 -18.381 -38.480 6.051 -C4R HA HA H H 0 -20.378 -42.103 2.962 -C4R H HN H H 0 -19.164 -43.769 3.992 -C4R H2 HNA H H 0 -17.896 -43.146 3.589 -C4R H3 H1 H H 0 -18.802 -43.692 2.572 -C4R HB HB H H 0 -18.642 -41.420 5.095 -C4R HBA HBA H H 0 -20.222 -41.644 5.153 -C4R HSG HSG H HSH1 0 -19.468 -39.070 3.296 -C4R H15 H15 H H 0 -22.073 -39.624 5.141 -C4R H13 H13 H H 0 -21.203 -38.042 6.956 -C4R H16 H16 H H 0 -22.619 -36.101 6.055 -C4R H16A H16A H H 0 -23.416 -37.471 6.217 -C4R H17 H17 H H 0 -22.789 -36.232 3.834 -C4R H17A H17A H H 0 -23.670 -37.552 4.000 -C4R H10 H10 H H 0 -21.683 -38.408 2.959 +C4R RH RH RH RH 0.00 -18.983 -37.012 6.203 +C4R OXT OXT O OC -1 -17.120 -39.856 1.189 +C4R O O O O 0 -18.907 -38.559 0.891 +C4R C C C C 0 -18.319 -39.546 1.389 +C4R CA CA C CH1 0 -19.142 -40.451 2.325 +C4R N N N NT3 1 -18.943 -41.876 1.940 +C4R CB CB C CH2 0 -18.827 -40.143 3.782 +C4R SG SG S S2 0 -19.471 -38.528 4.315 +C4R C15 C15 C CH1 0 -21.188 -38.883 4.796 +C4R C13 C13 C CH1 0 -21.286 -39.342 6.264 +C4R C12 C12 C CR56 0 -20.720 -38.080 6.886 +C4R C11 C11 C CR56 0 -21.133 -37.048 6.161 +C4R C16 C16 C CH2 0 -22.836 -39.352 6.489 +C4R C17 C17 C CH2 0 -23.319 -38.145 5.640 +C4R C10 C10 C CH1 0 -21.988 -37.588 5.030 +C4R HA HA H H 0 -20.101 -40.241 2.187 +C4R H H H H 0 -19.435 -42.417 2.469 +C4R H2 H2 H H 0 -18.072 -42.100 2.014 +C4R H3 H3 H H 0 -19.202 -41.998 1.084 +C4R HB HB H H 0 -17.853 -40.159 3.910 +C4R HBA HBA H H 0 -19.212 -40.847 4.349 +C4R H15 H15 H H 0 -21.577 -39.506 4.132 +C4R H13 H13 H H 0 -20.817 -40.185 6.484 +C4R H12 H12 H H 0 -20.170 -38.038 7.656 +C4R H11 H11 H H 0 -20.931 -36.137 6.318 +C4R H16 H16 H H 0 -23.056 -39.229 7.438 +C4R H16A H16A H H 0 -23.236 -40.193 6.174 +C4R H17 H17 H H 0 -23.760 -37.471 6.201 +C4R H17A H17A H H 0 -23.942 -38.431 4.935 +C4R H10 H10 H H 0 -22.093 -36.998 4.243 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C4R OXT O(CCO) +C4R O O(CCO) +C4R C C(CCHN)(O)2 +C4R CA C(CHHS)(NH3)(COO)(H) +C4R N N(CCCH)(H)3 +C4R CB C(SC[5,5])(CCHN)(H)2 +C4R SG S(C[5,5]C[5,5,6]2H)(CCHH) +C4R C15 C[5,5](C[5,5,6]C[5,6]2H)2(SC)(H){6|H<1>} +C4R C13 C[5,5,6](C[5,5]C[5,5,6]HS)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){4|H<1>} +C4R C12 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(H){1|C<4>,1|S<2>,4|H<1>} +C4R C11 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]H)(H){1|C<4>,1|S<2>,4|H<1>} +C4R C16 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|S<2>,3|H<1>} +C4R C17 C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|S<2>,3|H<1>} +C4R C10 C[5,5,6](C[5,5]C[5,5,6]HS)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){4|H<1>} +C4R HA H(CCCN) +C4R H H(NCHH) +C4R H2 H(NCHH) +C4R H3 H(NCHH) +C4R HB H(CCHS) +C4R HBA H(CCHS) +C4R H15 H(C[5,5]C[5,5,6]2S) +C4R H13 H(C[5,5,6]C[5,5]C[5,6]2) +C4R H12 H(C[5,6]C[5,5,6]C[5,6]) +C4R H11 H(C[5,6]C[5,5,6]C[5,6]) +C4R H16 H(C[5,6]C[5,5,6]C[5,6]H) +C4R H16A H(C[5,6]C[5,5,6]C[5,6]H) +C4R H17 H(C[5,6]C[5,5,6]C[5,6]H) +C4R H17A H(C[5,6]C[5,5,6]C[5,6]H) +C4R H10 H(C[5,5,6]C[5,5]C[5,6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd +C4R SG RH SING n 2.47 0.2 2.47 0.2 +C4R RH C12 SING n 2.15 0.2 2.15 0.2 +C4R RH C11 SING n 2.15 0.2 2.15 0.2 C4R OXT C SINGLE n 1.251 0.0183 1.251 0.0183 C4R O C DOUBLE n 1.251 0.0183 1.251 0.0183 C4R C CA SINGLE n 1.538 0.0113 1.538 0.0113 C4R CA N SINGLE n 1.487 0.0100 1.487 0.0100 -C4R CA CB SINGLE n 1.529 0.0100 1.529 0.0100 -C4R CB SG SINGLE n 1.829 0.0200 1.829 0.0200 -C4R SG C15 SINGLE n 1.804 0.0152 1.804 0.0152 -C4R SG RH SINGLE n 2.356 0.0470 2.356 0.0470 -C4R C15 C10 SINGLE n 1.536 0.0133 1.536 0.0133 -C4R C15 C13 SINGLE n 1.536 0.0133 1.536 0.0133 -C4R C13 C16 SINGLE n 1.533 0.0139 1.533 0.0139 -C4R C13 C12 SINGLE n 1.515 0.0107 1.515 0.0107 -C4R C12 C11 DOUBLE n 1.367 0.0200 1.367 0.0200 -C4R C11 RH SINGLE n 2.700 0.0820 2.700 0.0820 -C4R C12 RH SINGLE n 2.700 0.0820 2.700 0.0820 -C4R C11 C10 SINGLE n 1.508 0.0100 1.508 0.0100 -C4R C16 C17 SINGLE n 1.513 0.0200 1.513 0.0200 -C4R C17 C10 SINGLE n 1.533 0.0139 1.533 0.0139 -C4R CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -C4R N H SINGLE n 1.036 0.0160 0.902 0.0102 -C4R N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -C4R N H3 SINGLE n 1.036 0.0160 0.902 0.0102 -C4R CB HB SINGLE n 1.089 0.0100 0.981 0.0162 -C4R CB HBA SINGLE n 1.089 0.0100 0.981 0.0162 -C4R SG HSG SINGLE n 1.338 0.0100 1.225 0.0200 -C4R C15 H15 SINGLE n 1.089 0.0100 0.993 0.0143 -C4R C13 H13 SINGLE n 1.089 0.0100 0.989 0.0170 -C4R C16 H16 SINGLE n 1.089 0.0100 0.979 0.0181 -C4R C16 H16A SINGLE n 1.089 0.0100 0.979 0.0181 -C4R C17 H17 SINGLE n 1.089 0.0100 0.979 0.0181 -C4R C17 H17A SINGLE n 1.089 0.0100 0.979 0.0181 -C4R C10 H10 SINGLE n 1.089 0.0100 0.989 0.0170 +C4R CA CB SINGLE n 1.518 0.0126 1.518 0.0126 +C4R CB SG SINGLE n 1.816 0.0195 1.816 0.0195 +C4R SG C15 SINGLE n 1.818 0.0116 1.818 0.0116 +C4R C15 C10 SINGLE n 1.537 0.0164 1.537 0.0164 +C4R C15 C13 SINGLE n 1.537 0.0164 1.537 0.0164 +C4R C13 C16 SINGLE n 1.552 0.0165 1.552 0.0165 +C4R C13 C12 SINGLE n 1.510 0.0129 1.510 0.0129 +C4R C12 C11 DOUBLE n 1.312 0.0200 1.312 0.0200 +C4R C11 C10 SINGLE n 1.510 0.0129 1.510 0.0129 +C4R C16 C17 SINGLE n 1.550 0.0117 1.550 0.0117 +C4R C17 C10 SINGLE n 1.552 0.0165 1.552 0.0165 +C4R CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +C4R N H SINGLE n 1.018 0.0520 0.902 0.0102 +C4R N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +C4R N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +C4R CB HB SINGLE n 1.092 0.0100 0.982 0.0125 +C4R CB HBA SINGLE n 1.092 0.0100 0.982 0.0125 +C4R C15 H15 SINGLE n 1.092 0.0100 0.987 0.0156 +C4R C13 H13 SINGLE n 1.092 0.0100 0.989 0.0200 +C4R C12 H12 SINGLE n 1.085 0.0150 0.947 0.0200 +C4R C11 H11 SINGLE n 1.085 0.0150 0.947 0.0200 +C4R C16 H16 SINGLE n 1.092 0.0100 0.982 0.0145 +C4R C16 H16A SINGLE n 1.092 0.0100 0.982 0.0145 +C4R C17 H17 SINGLE n 1.092 0.0100 0.982 0.0145 +C4R C17 H17A SINGLE n 1.092 0.0100 0.982 0.0145 +C4R C10 H10 SINGLE n 1.092 0.0100 0.989 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,65 +137,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C4R OXT C O 125.689 1.50 -C4R OXT C CA 117.156 1.94 -C4R O C CA 117.156 1.94 -C4R C CA N 109.364 1.50 -C4R C CA CB 110.937 3.00 -C4R C CA HA 108.569 1.50 -C4R N CA CB 110.363 2.25 -C4R N CA HA 108.374 1.50 -C4R CB CA HA 108.195 2.56 -C4R CA N H 109.887 3.00 -C4R CA N H2 109.887 3.00 -C4R CA N H3 109.887 3.00 +C4R OXT C O 125.747 1.50 +C4R OXT C CA 117.126 1.50 +C4R O C CA 117.126 1.50 +C4R C CA N 109.504 1.50 +C4R C CA CB 111.339 3.00 +C4R C CA HA 108.362 1.50 +C4R N CA CB 113.399 3.00 +C4R N CA HA 107.886 1.50 +C4R CB CA HA 107.706 1.72 +C4R CA N H 109.684 2.12 +C4R CA N H2 109.684 2.12 +C4R CA N H3 109.684 2.12 C4R H N H2 109.032 3.00 C4R H N H3 109.032 3.00 C4R H2 N H3 109.032 3.00 -C4R CA CB SG 108.457 3.00 -C4R CA CB HB 108.613 1.50 -C4R CA CB HBA 108.613 1.50 -C4R SG CB HB 108.589 1.50 -C4R SG CB HBA 108.589 1.50 -C4R HB CB HBA 107.778 1.78 -C4R CB SG C15 109.471 3.00 -C4R CB SG RH 98.000 3.00 -C4R CB SG HSG 109.471 3.00 -C4R C15 SG RH 98.000 3.00 -C4R C15 SG HSG 109.471 3.00 -C4R RH SG HSG 109.471 3.00 -C4R SG C15 C10 105.193 3.00 -C4R SG C15 C13 109.471 3.00 -C4R SG C15 H15 110.371 3.00 -C4R C10 C15 C13 93.523 1.50 -C4R C10 C15 H15 113.912 1.50 -C4R C13 C15 H15 115.158 1.50 -C4R C15 C13 C16 102.542 2.56 -C4R C15 C13 C12 101.291 1.88 -C4R C15 C13 H13 113.407 1.50 -C4R C16 C13 C12 107.766 3.00 -C4R C16 C13 H13 113.266 1.73 -C4R C12 C13 H13 110.670 3.00 -C4R C13 C12 C11 110.010 3.00 -C4R C12 C11 C10 113.544 3.00 -C4R C13 C16 C17 103.583 3.00 -C4R C13 C16 H16 110.889 2.04 -C4R C13 C16 H16A 110.889 2.04 -C4R C17 C16 H16 111.180 1.50 -C4R C17 C16 H16A 111.180 1.50 -C4R H16 C16 H16A 108.841 1.50 -C4R C16 C17 C10 101.905 1.50 -C4R C16 C17 H17 111.180 1.50 -C4R C16 C17 H17A 111.180 1.50 -C4R C10 C17 H17 111.126 1.50 -C4R C10 C17 H17A 111.126 1.50 -C4R H17 C17 H17A 109.035 1.50 -C4R C15 C10 C11 103.108 3.00 -C4R C15 C10 C17 103.965 2.85 -C4R C15 C10 H10 113.912 1.50 -C4R C11 C10 C17 106.158 3.00 -C4R C11 C10 H10 110.670 3.00 -C4R C17 C10 H10 114.627 1.50 +C4R CA CB SG 112.610 3.00 +C4R CA CB HB 109.258 1.50 +C4R CA CB HBA 109.258 1.50 +C4R SG CB HB 109.303 1.50 +C4R SG CB HBA 109.303 1.50 +C4R HB CB HBA 108.019 1.91 +C4R CB SG C15 102.537 3.00 +C4R SG C15 C10 111.376 3.00 +C4R SG C15 C13 111.376 3.00 +C4R SG C15 H15 108.639 3.00 +C4R C10 C15 C13 94.399 1.50 +C4R C10 C15 H15 112.489 2.84 +C4R C13 C15 H15 112.489 2.84 +C4R C15 C13 C16 100.757 1.65 +C4R C15 C13 C12 98.201 2.36 +C4R C15 C13 H13 115.889 1.50 +C4R C16 C13 C12 104.425 3.00 +C4R C16 C13 H13 115.629 1.50 +C4R C12 C13 H13 116.255 1.69 +C4R C13 C12 C11 107.708 1.50 +C4R C13 C12 H12 126.000 3.00 +C4R C11 C12 H12 126.291 3.00 +C4R C12 C11 C10 107.708 1.50 +C4R C12 C11 H11 126.291 3.00 +C4R C10 C11 H11 126.000 3.00 +C4R C13 C16 C17 102.977 1.50 +C4R C13 C16 H16 111.108 1.50 +C4R C13 C16 H16A 111.108 1.50 +C4R C17 C16 H16 111.191 1.50 +C4R C17 C16 H16A 111.191 1.50 +C4R H16 C16 H16A 108.995 2.00 +C4R C16 C17 C10 102.977 1.50 +C4R C16 C17 H17 111.191 1.50 +C4R C16 C17 H17A 111.191 1.50 +C4R C10 C17 H17 111.108 1.50 +C4R C10 C17 H17A 111.108 1.50 +C4R H17 C17 H17A 108.995 2.00 +C4R C15 C10 C11 98.201 2.36 +C4R C15 C10 C17 100.757 1.65 +C4R C15 C10 H10 115.889 1.50 +C4R C11 C10 C17 104.425 3.00 +C4R C11 C10 H10 116.255 1.69 +C4R C17 C10 H10 115.629 1.50 loop_ _chem_comp_tor.comp_id @@ -170,18 +206,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C4R sp2_sp3_1 C12 C11 C10 C15 0.000 10.0 6 -C4R sp3_sp3_19 C13 C16 C17 C10 -60.000 10.0 3 +C4R chi1 N CA CB SG -60.000 10.0 3 +C4R sp3_sp3_1 C11 C10 C15 C13 60.000 10.0 3 C4R sp3_sp3_28 C15 C10 C17 C16 60.000 10.0 3 -C4R sp2_sp3_17 OXT C CA N 0.000 10.0 6 -C4R sp3_sp3_55 C CA N H 180.000 10.0 3 -C4R sp3_sp3_64 C CA CB SG 180.000 10.0 3 -C4R sp3_sp3_73 CA CB SG C15 180.000 10.0 3 -C4R sp3_sp3_38 C10 C15 SG CB 180.000 10.0 3 -C4R sp3_sp3_1 C11 C10 C15 SG 60.000 10.0 3 -C4R sp3_sp3_47 C16 C13 C15 SG 60.000 10.0 3 +C4R sp2_sp3_1 C12 C11 C10 C15 0.000 20.0 6 +C4R sp2_sp2_1 C10 C11 C12 C13 0.000 5.0 1 +C4R sp2_sp3_7 C11 C12 C13 C15 0.000 20.0 6 +C4R sp3_sp3_61 C16 C13 C15 C10 180.000 10.0 3 C4R sp3_sp3_10 C15 C13 C16 C17 60.000 10.0 3 -C4R sp2_sp3_7 C11 C12 C13 C15 0.000 10.0 6 +C4R sp3_sp3_58 C10 C15 SG CB 180.000 10.0 3 +C4R sp3_sp3_19 C13 C16 C17 C10 -60.000 10.0 3 +C4R sp3_sp3_37 C CA N H 180.000 10.0 3 +C4R sp3_sp3_55 CA CB SG C15 180.000 10.0 3 +C4R sp2_sp3_13 OXT C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -192,10 +229,9 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign C4R chir_1 CA N CB C negative -C4R chir_2 SG RH C15 CB positive -C4R chir_3 C15 SG C10 C13 positive -C4R chir_4 C13 C15 C12 C16 negative -C4R chir_5 C10 C15 C11 C17 positive +C4R chir_2 C15 SG C13 C10 negative +C4R chir_3 C13 C15 C12 C16 negative +C4R chir_4 C10 C15 C11 C17 positive loop_ _chem_comp_plane_atom.comp_id @@ -206,27 +242,50 @@ C4R plan-1 C 0.020 C4R plan-1 CA 0.020 C4R plan-1 O 0.020 C4R plan-1 OXT 0.020 +C4R plan-2 C11 0.020 +C4R plan-2 C12 0.020 +C4R plan-2 C13 0.020 +C4R plan-2 H12 0.020 +C4R plan-3 C10 0.020 +C4R plan-3 C11 0.020 +C4R plan-3 C12 0.020 +C4R plan-3 H11 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -C4R InChI InChI 1.02b "InChI=1/C10H13NO2S.Rh/c11-8(10(12)13)5-14-9-6-1-2-7(9)4-3-6;/h6-9H,1-2,5,11H2,(H,12,13);/p+1/t6-,7+,8-,9+;/m0./s1/fC10H14NO2S.Rh/h12,14H;/q+1;/rC10H14NO2RhS/c11-6(10(12)13)3-15-9-4-1-2-5(9)8-7(4)14(8)15/h4-6,9,15H,1-3,11H2,(H,12,13)/q+1/t4-,5+,6-,9+/m0/s1/f/h12H" -C4R InChIKey InChI 1.02b HXNBRNQPOJLSEY-BQXSERJRDO -C4R SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C[SH]1C2[C@@H]3CC[C@H]2C4=C3[Rh+]14)C(O)=O" -C4R SMILES CACTVS 3.341 "N[CH](C[SH]1C2[CH]3CC[CH]2C4=C3[Rh+]14)C(O)=O" -C4R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@@H]2C3[C@H]1C4=C2[Rh+]4[S@H]3C[C@@H](C(=O)O)N" -C4R SMILES "OpenEye OEToolkits" 1.5.0 "C1CC2C3C1C4=C2[Rh+]4S3CC(C(=O)O)N" +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C4R ring-1 C13 NO +C4R ring-1 C12 NO +C4R ring-1 C11 NO +C4R ring-1 C16 NO +C4R ring-1 C17 NO +C4R ring-1 C10 NO +C4R ring-2 C15 NO +C4R ring-2 C13 NO +C4R ring-2 C12 NO +C4R ring-2 C11 NO +C4R ring-2 C10 NO +C4R ring-3 C15 NO +C4R ring-3 C13 NO +C4R ring-3 C16 NO +C4R ring-3 C17 NO +C4R ring-3 C10 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C4R acedrg 290 "dictionary generator" +C4R acedrg_database 12 "data source" +C4R rdkit 2019.09.1 "Chemoinformatics tool" +C4R servalcat 0.4.62 'optimization tool' loop_ _pdbx_chem_comp_description_generator.comp_id _pdbx_chem_comp_description_generator.program_name _pdbx_chem_comp_description_generator.program_version _pdbx_chem_comp_description_generator.descriptor -C4R acedrg 271 "dictionary generator" -C4R acedrg_database 12 "data source" -C4R rdkit 2019.09.1 "Chemoinformatics tool" -C4R refmac5 5.8.0405 "optimization tool" -C4R servalcat 0.3.9 'optimization tool' +C4R servalcat 0.4.62 'optimization tool' diff --git a/c/CBY.cif b/c/CBY.cif index 65b59eca2a..d97b75f543 100644 --- a/c/CBY.cif +++ b/c/CBY.cif @@ -7,158 +7,160 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CBY CBY 'COB(II)INAMIDE ' NON-POLYMER 140 68 . +CBY CBY COB(II)INAMIDE NON-POLYMER 139 67 . data_comp_CBY + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CBY O28 O O 0.000 0.000 0.000 0.000 -CBY C27 C C 0.000 -0.594 -0.960 -0.463 -CBY N29 N NH2 0.000 0.049 -1.963 -1.042 -CBY HN2A H H 0.000 1.055 -1.943 -1.107 -CBY HN29 H H 0.000 -0.470 -2.743 -1.415 -CBY C26 C CH2 0.000 -2.112 -1.080 -0.422 -CBY H26 H H 0.000 -2.427 -1.519 -1.371 -CBY H26A H H 0.000 -2.514 -0.068 -0.339 -CBY C2 C CT 0.000 -2.636 -1.939 0.743 -CBY C25 C CH3 0.000 -2.207 -3.406 0.574 -CBY H25B H H 0.000 -1.361 -3.601 1.181 -CBY H25A H H 0.000 -3.002 -4.045 0.864 -CBY H25 H H 0.000 -1.961 -3.590 -0.441 -CBY C3 C CH1 0.000 -2.098 -1.296 2.051 -CBY H3 H H 0.000 -1.208 -0.690 1.832 -CBY C30 C CH2 0.000 -1.774 -2.324 3.154 -CBY H30 H H 0.000 -2.258 -3.265 2.886 -CBY H30A H H 0.000 -2.195 -1.953 4.091 -CBY C31 C CH2 0.000 -0.271 -2.551 3.323 -CBY H31 H H 0.000 0.152 -1.713 3.881 -CBY H31A H H 0.000 0.192 -2.599 2.335 -CBY C32 C C 0.000 -0.007 -3.841 4.069 -CBY O34 O O 0.000 -0.778 -4.778 3.999 -CBY N33 N NH2 0.000 1.106 -3.885 4.797 -CBY HN3A H H 0.000 1.720 -3.085 4.829 -CBY HN33 H H 0.000 1.335 -4.720 5.318 -CBY C1 C CT 0.000 -4.171 -1.876 0.926 -CBY C20 C CH3 0.000 -4.790 -3.112 1.593 -CBY H20B H H 0.000 -4.210 -3.390 2.436 -CBY H20A H H 0.000 -5.778 -2.890 1.906 -CBY H20 H H 0.000 -4.813 -3.915 0.902 -CBY C19 C CH1 0.000 -5.164 -1.689 -0.208 -CBY H19 H H 0.000 -4.562 -0.950 -0.756 -CBY C18 C CH1 0.000 -5.497 -2.522 -1.407 -CBY H18 H H 0.000 -5.810 -3.494 -1.000 -CBY C60 C CH2 0.000 -4.399 -2.853 -2.422 -CBY H60 H H 0.000 -3.429 -2.930 -1.927 -CBY H60A H H 0.000 -4.351 -2.086 -3.198 -CBY C61 C C 0.000 -4.757 -4.189 -3.051 -CBY O63 O O 0.000 -4.770 -5.209 -2.373 -CBY N62 N NH2 0.000 -5.072 -4.176 -4.352 -CBY HN6A H H 0.000 -5.065 -3.306 -4.867 -CBY HN62 H H 0.000 -5.319 -5.037 -4.823 -CBY N21 N NT 0.000 -4.444 -0.819 1.949 -CBY C4 C C 0.000 -3.225 -0.407 2.499 -CBY C5 C C 0.000 -3.141 0.696 3.473 -CBY C35 C CH3 0.000 -1.805 0.953 4.106 -CBY H35B H H 0.000 -1.836 1.867 4.640 -CBY H35A H H 0.000 -1.572 0.163 4.773 -CBY H35 H H 0.000 -1.062 1.009 3.354 -CBY C6 C C 0.000 -4.225 1.465 3.764 -CBY C7 C CT 0.000 -4.277 2.611 4.762 -CBY C36 C CH3 0.000 -3.530 2.257 6.048 -CBY H36B H H 0.000 -3.683 3.020 6.767 -CBY H36A H H 0.000 -3.895 1.337 6.428 -CBY H36 H H 0.000 -2.495 2.167 5.843 -CBY C37 C CH2 0.000 -3.700 3.821 4.036 -CBY H37 H H 0.000 -4.313 3.989 3.148 -CBY H37A H H 0.000 -2.683 3.563 3.731 -CBY C38 C C 0.000 -3.672 5.082 4.879 -CBY O39 O O 0.000 -4.663 5.740 4.981 -CBY N40 N NH2 0.000 -2.538 5.434 5.467 -CBY HN4B H H 0.000 -1.713 4.865 5.349 -CBY HN40 H H 0.000 -2.502 6.269 6.032 -CBY C8 C CH1 0.000 -5.787 2.837 4.990 -CBY H8 H H 0.000 -6.011 3.910 5.079 -CBY C41 C CH2 0.000 -6.403 2.052 6.161 -CBY H41 H H 0.000 -5.982 2.450 7.087 -CBY H41A H H 0.000 -6.111 1.006 6.050 -CBY C42 C CH2 0.000 -7.927 2.155 6.208 -CBY H42 H H 0.000 -8.306 1.622 5.334 -CBY H42A H H 0.000 -8.174 3.215 6.122 -CBY C43 C C 0.000 -8.557 1.589 7.459 -CBY O44 O O 0.000 -8.254 0.510 7.928 -CBY N45 N NH2 0.000 -9.489 2.352 8.002 -CBY HN4A H H 0.000 -9.725 3.234 7.576 -CBY HN45 H H 0.000 -9.960 2.047 8.839 -CBY CO CO CO 2.000 -5.848 0.439 1.568 -CBY N24 N NT -1.000 -6.199 -0.798 0.127 -CBY N22 N NT 0.000 -5.534 1.241 3.256 -CBY C9 C C 0.000 -6.333 2.287 3.715 -CBY C10 C C1 0.000 -7.604 2.734 3.140 -CBY H311 H H 0.000 -8.175 3.462 3.691 -CBY C11 C C 0.000 -8.099 2.304 1.989 -CBY C12 C CT 0.000 -9.420 2.790 1.429 -CBY C46 C CH3 0.000 -10.386 3.204 2.544 -CBY H46B H H 0.000 -10.829 4.136 2.302 -CBY H46A H H 0.000 -11.144 2.471 2.647 -CBY H46 H H 0.000 -9.857 3.293 3.458 -CBY C47 C CH3 0.000 -9.103 3.993 0.558 -CBY H47B H H 0.000 -8.134 3.884 0.146 -CBY H47A H H 0.000 -9.815 4.058 -0.224 -CBY H47 H H 0.000 -9.142 4.873 1.145 -CBY C13 C CH1 0.000 -9.821 1.593 0.522 -CBY H13 H H 0.000 -10.209 1.981 -0.430 -CBY C48 C CH2 0.000 -10.852 0.613 1.120 -CBY H48 H H 0.000 -10.639 0.564 2.190 -CBY H48A H H 0.000 -10.648 -0.358 0.664 -CBY C49 C CH2 0.000 -12.333 0.983 0.905 -CBY H49 H H 0.000 -12.607 1.732 1.650 -CBY H49A H H 0.000 -12.932 0.083 1.057 -CBY C50 C C 0.000 -12.590 1.533 -0.485 -CBY O51 O O 0.000 -12.905 2.683 -0.686 -CBY N52 N NH2 0.000 -12.460 0.695 -1.498 -CBY HN5B H H 0.000 -12.201 -0.264 -1.325 -CBY HN52 H H 0.000 -12.622 1.018 -2.439 -CBY N23 N NT 0.000 -7.421 1.449 1.080 -CBY C14 C C 0.000 -8.483 0.913 0.270 -CBY C15 C C 0.000 -8.266 -0.064 -0.812 -CBY C53 C CH3 0.000 -9.297 -0.154 -1.913 -CBY H53B H H 0.000 -9.206 0.684 -2.555 -CBY H53A H H 0.000 -9.144 -1.042 -2.471 -CBY H53 H H 0.000 -10.268 -0.169 -1.490 -CBY C16 C C 0.000 -7.141 -0.793 -0.894 -CBY C17 C CT 0.000 -6.802 -1.871 -1.944 -CBY C54 C CH3 0.000 -6.534 -1.197 -3.293 -CBY H54B H H 0.000 -5.594 -1.512 -3.667 -CBY H54A H H 0.000 -7.293 -1.465 -3.981 -CBY H54 H H 0.000 -6.528 -0.145 -3.169 -CBY C55 C CH2 0.000 -7.915 -2.949 -2.042 -CBY H55 H H 0.000 -7.543 -3.704 -2.737 -CBY H55A H H 0.000 -8.781 -2.448 -2.480 -CBY C56 C CH2 0.000 -8.326 -3.626 -0.716 -CBY H56 H H 0.000 -8.789 -2.859 -0.091 -CBY H56A H H 0.000 -7.411 -3.981 -0.237 -CBY C57 C C 0.000 -9.298 -4.797 -0.893 -CBY O58 O O 0.000 -10.506 -4.586 -0.883 -CBY N59 N NH1 0.000 -8.828 -6.036 -1.039 -CBY HN59 H H 0.000 -7.987 -6.273 -0.531 -CBY C71 C CH2 0.000 -9.427 -7.086 -1.874 -CBY H67 H H 0.000 -9.367 -8.066 -1.394 -CBY H68 H H 0.000 -8.956 -7.135 -2.858 -CBY C72 C CH1 0.000 -10.904 -6.679 -2.029 -CBY H69 H H 0.000 -11.240 -5.666 -2.293 -CBY O8 O OH1 0.000 -11.000 -7.241 -0.717 -CBY H73 H H 0.000 -10.977 -8.206 -0.778 -CBY C73 C CH3 0.000 -11.158 -7.927 -2.894 -CBY H72 H H 0.000 -10.435 -8.669 -2.670 -CBY H71 H H 0.000 -12.126 -8.308 -2.693 -CBY H70 H H 0.000 -11.089 -7.669 -3.920 +CBY CO CO CO CO 1.00 40.294 0.987 -4.860 +CBY N59 N59 N NH1 0 36.280 -4.971 -7.567 +CBY C57 C57 C C 0 36.001 -3.677 -7.322 +CBY O58 O58 O O 0 34.851 -3.217 -7.383 +CBY C56 C56 C CH2 0 37.158 -2.758 -7.000 +CBY C55 C55 C CH2 0 37.807 -2.199 -8.279 +CBY C17 C17 C CT 0 39.078 -1.301 -8.172 +CBY C54 C54 C CH3 0 39.390 -0.730 -9.587 +CBY C18 C18 C CH1 0 40.314 -2.066 -7.539 +CBY C19 C19 C CH1 0 41.030 -0.996 -6.668 +CBY C60 C60 C CH2 0 41.266 -2.893 -8.443 +CBY C61 C61 C C 0 40.648 -4.081 -9.170 +CBY N62 N62 N NH2 0 40.562 -4.033 -10.500 +CBY O63 O63 O O 0 40.249 -5.061 -8.530 +CBY C16 C16 C CR5 0 38.879 -0.137 -7.171 +CBY N24 N24 N NRD5 -1 39.852 -0.168 -6.305 +CBY C15 C15 C C 0 37.905 0.882 -6.974 +CBY C53 C53 C CH3 0 37.277 1.588 -8.172 +CBY C14 C14 C CR5 0 37.560 1.334 -5.692 +CBY C13 C13 C CH1 0 36.167 1.571 -5.094 +CBY C48 C48 C CH2 0 35.433 0.210 -4.941 +CBY C49 C49 C CH2 0 33.897 0.238 -4.884 +CBY C50 C50 C C 0 33.235 0.474 -6.229 +CBY N52 N52 N NH2 0 33.085 -0.560 -7.048 +CBY O51 O51 O O 0 32.854 1.610 -6.533 +CBY C12 C12 C CT 0 36.456 2.536 -3.897 +CBY C46 C46 C CH3 0 35.853 2.171 -2.519 +CBY C47 C47 C CH3 0 36.014 3.972 -4.265 +CBY C11 C11 C CR5 0 37.988 2.472 -3.838 +CBY N23 N23 N NRD5 0 38.517 1.667 -4.788 +CBY C10 C10 C C1 0 38.817 3.125 -2.910 +CBY C9 C9 C CR5 0 40.175 2.914 -2.701 +CBY C8 C8 C CH1 0 40.965 3.284 -1.453 +CBY C41 C41 C CH2 0 40.554 2.368 -0.263 +CBY C42 C42 C CH2 0 39.390 2.874 0.603 +CBY C43 C43 C C 0 39.186 2.071 1.874 +CBY N45 N45 N NH2 0 39.832 2.448 2.972 +CBY O44 O44 O O 0 38.431 1.093 1.864 +CBY C7 C7 C CT 0 42.434 3.259 -2.022 +CBY C36 C36 C CH3 0 43.496 2.610 -1.106 +CBY C37 C37 C CH2 0 42.849 4.738 -2.373 +CBY C38 C38 C C 0 43.049 5.759 -1.261 +CBY N40 N40 N NH2 0 44.256 5.908 -0.717 +CBY O39 O39 O O 0 42.092 6.452 -0.896 +CBY C6 C6 C CR5 0 42.258 2.405 -3.293 +CBY N22 N22 N NRD5 0 40.936 2.289 -3.618 +CBY C5 C5 C C 0 43.209 1.745 -4.072 +CBY C35 C35 C CH3 0 44.332 2.517 -4.753 +CBY C4 C4 C CR5 0 43.058 0.410 -4.353 +CBY C3 C3 C CH1 0 44.039 -0.753 -4.291 +CBY C30 C30 C CH2 0 44.200 -1.244 -2.817 +CBY C31 C31 C CH2 0 45.602 -1.696 -2.374 +CBY C32 C32 C C 0 45.611 -2.917 -1.472 +CBY N33 N33 N NH2 0 45.919 -4.098 -1.997 +CBY O34 O34 O O 0 45.335 -2.791 -0.274 +CBY C2 C2 C CT 0 43.476 -1.664 -5.459 +CBY C25 C25 C CH3 0 43.749 -3.176 -5.295 +CBY C1 C1 C CT 0 41.862 -1.346 -5.409 +CBY C20 C20 C CH3 0 40.988 -2.077 -4.376 +CBY N21 N21 N NRD5 0 41.914 0.001 -4.794 +CBY C26 C26 C CH2 0 44.198 -1.203 -6.788 +CBY C27 C27 C C 0 45.694 -1.456 -6.961 +CBY O28 O28 O O 0 46.509 -0.613 -6.568 +CBY N29 N29 N NH2 0 46.101 -2.562 -7.583 +CBY C71 C71 C CH2 0 35.348 -5.956 -8.103 +CBY C72 C72 C CH1 0 34.550 -6.661 -7.028 +CBY C73 C73 C CH3 0 33.497 -7.586 -7.615 +CBY O8 O8 O OH1 0 35.408 -7.350 -6.125 +CBY HN59 HN59 H H 0 37.105 -5.234 -7.428 +CBY H56 H56 H H 0 37.811 -3.247 -6.482 +CBY H56A H56A H H 0 36.843 -2.031 -6.455 +CBY H55 H55 H H 0 37.116 -1.685 -8.744 +CBY H55A H55A H H 0 38.022 -2.962 -8.852 +CBY H54 H54 H H 0 40.170 -0.145 -9.541 +CBY H54A H54A H H 0 38.630 -0.222 -9.917 +CBY H54B H54B H H 0 39.569 -1.458 -10.211 +CBY H18 H18 H H 0 39.954 -2.713 -6.879 +CBY H19 H19 H H 0 41.606 -0.462 -7.265 +CBY H60 H60 H H 0 41.986 -3.237 -7.884 +CBY H60A H60A H H 0 41.683 -2.301 -9.095 +CBY HN62 HN62 H H 0 40.208 -4.715 -10.945 +CBY HN6A HN6A H H 0 40.855 -3.325 -10.952 +CBY H53 H53 H H 0 37.961 1.783 -8.830 +CBY H53A H53A H H 0 36.866 2.420 -7.888 +CBY H53B H53B H H 0 36.601 1.014 -8.567 +CBY H13 H13 H H 0 35.681 2.078 -5.796 +CBY H48 H48 H H 0 35.766 -0.243 -4.133 +CBY H48A H48A H H 0 35.679 -0.352 -5.702 +CBY H49 H49 H H 0 33.615 0.934 -4.273 +CBY H49A H49A H H 0 33.586 -0.608 -4.531 +CBY HN52 HN52 H H 0 32.700 -0.436 -7.838 +CBY HN5B HN5B H H 0 33.361 -1.377 -6.827 +CBY H46 H46 H H 0 36.085 2.855 -1.859 +CBY H46A H46A H H 0 36.211 1.312 -2.225 +CBY H46B H46B H H 0 34.880 2.107 -2.590 +CBY H47 H47 H H 0 35.041 4.004 -4.372 +CBY H47A H47A H H 0 36.439 4.244 -5.103 +CBY H47B H47B H H 0 36.281 4.593 -3.558 +CBY H311 H311 H H 0 38.393 3.708 -2.301 +CBY H8 H8 H H 0 40.694 4.215 -1.236 +CBY H41 H41 H H 0 41.323 2.241 0.330 +CBY H41A H41A H H 0 40.311 1.481 -0.618 +CBY H42 H42 H H 0 38.576 2.842 0.081 +CBY H42A H42A H H 0 39.554 3.798 0.843 +CBY HN45 HN45 H H 0 39.719 1.986 3.721 +CBY HN4A HN4A H H 0 40.376 3.152 2.978 +CBY H36 H36 H H 0 44.379 2.691 -1.518 +CBY H36A H36A H H 0 43.293 1.663 -0.983 +CBY H36B H36B H H 0 43.504 3.056 -0.237 +CBY H37 H37 H H 0 42.182 5.097 -2.980 +CBY H37A H37A H H 0 43.678 4.700 -2.872 +CBY HN40 HN40 H H 0 44.381 6.506 -0.073 +CBY HN4B HN4B H H 0 44.940 5.408 -0.988 +CBY H35 H35 H H 0 44.072 3.445 -4.860 +CBY H35A H35A H H 0 44.510 2.130 -5.625 +CBY H35B H35B H H 0 45.133 2.467 -4.209 +CBY H3 H3 H H 0 44.905 -0.389 -4.575 +CBY H30 H30 H H 0 43.576 -1.986 -2.660 +CBY H30A H30A H H 0 43.924 -0.512 -2.218 +CBY H31 H31 H H 0 46.023 -0.964 -1.901 +CBY H31A H31A H H 0 46.139 -1.884 -3.158 +CBY HN33 HN33 H H 0 45.928 -4.815 -1.473 +CBY HN3A HN3A H H 0 46.117 -4.196 -2.859 +CBY H25 H25 H H 0 43.408 -3.659 -6.069 +CBY H25A H25A H H 0 43.314 -3.516 -4.494 +CBY H25B H25B H H 0 44.707 -3.335 -5.214 +CBY H20 H20 H H 0 41.466 -2.168 -3.538 +CBY H20A H20A H H 0 40.763 -2.969 -4.700 +CBY H20B H20B H H 0 40.164 -1.580 -4.204 +CBY H26 H26 H H 0 44.047 -0.231 -6.905 +CBY H26A H26A H H 0 43.748 -1.646 -7.549 +CBY HN29 HN29 H H 0 46.968 -2.711 -7.699 +CBY HN2A HN2A H H 0 45.513 -3.162 -7.876 +CBY H67 H67 H H 0 35.864 -6.621 -8.617 +CBY H68 H68 H H 0 34.736 -5.500 -8.728 +CBY H69 H69 H H 0 34.083 -5.953 -6.512 +CBY H70 H70 H H 0 33.012 -8.023 -6.895 +CBY H71 H71 H H 0 33.924 -8.263 -8.169 +CBY H72 H72 H H 0 32.872 -7.074 -8.156 +CBY H73 H73 H H 0 34.973 -7.594 -5.416 loop_ _chem_comp_tree.comp_id @@ -166,311 +168,456 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CBY O28 n/a C27 START -CBY C27 O28 C26 . -CBY N29 C27 HN29 . -CBY HN2A N29 . . -CBY HN29 N29 . . -CBY C26 C27 C2 . -CBY H26 C26 . . -CBY H26A C26 . . -CBY C2 C26 C1 . -CBY C25 C2 H25 . -CBY H25B C25 . . -CBY H25A C25 . . -CBY H25 C25 . . -CBY C3 C2 C30 . -CBY H3 C3 . . -CBY C30 C3 C31 . -CBY H30 C30 . . -CBY H30A C30 . . -CBY C31 C30 C32 . -CBY H31 C31 . . -CBY H31A C31 . . -CBY C32 C31 N33 . -CBY O34 C32 . . -CBY N33 C32 HN33 . -CBY HN3A N33 . . -CBY HN33 N33 . . -CBY C1 C2 N21 . -CBY C20 C1 H20 . -CBY H20B C20 . . -CBY H20A C20 . . -CBY H20 C20 . . -CBY C19 C1 C18 . -CBY H19 C19 . . -CBY C18 C19 C60 . -CBY H18 C18 . . -CBY C60 C18 C61 . -CBY H60 C60 . . -CBY H60A C60 . . -CBY C61 C60 N62 . -CBY O63 C61 . . -CBY N62 C61 HN62 . -CBY HN6A N62 . . -CBY HN62 N62 . . -CBY N21 C1 CO . -CBY C4 N21 C5 . -CBY C5 C4 C6 . -CBY C35 C5 H35 . -CBY H35B C35 . . -CBY H35A C35 . . -CBY H35 C35 . . -CBY C6 C5 C7 . -CBY C7 C6 C8 . -CBY C36 C7 H36 . -CBY H36B C36 . . -CBY H36A C36 . . -CBY H36 C36 . . -CBY C37 C7 C38 . -CBY H37 C37 . . -CBY H37A C37 . . -CBY C38 C37 N40 . -CBY O39 C38 . . -CBY N40 C38 HN40 . -CBY HN4B N40 . . -CBY HN40 N40 . . -CBY C8 C7 C41 . -CBY H8 C8 . . -CBY C41 C8 C42 . -CBY H41 C41 . . -CBY H41A C41 . . -CBY C42 C41 C43 . -CBY H42 C42 . . -CBY H42A C42 . . -CBY C43 C42 N45 . -CBY O44 C43 . . -CBY N45 C43 HN45 . -CBY HN4A N45 . . -CBY HN45 N45 . . -CBY CO N21 N23 . -CBY N24 CO . . -CBY N22 CO C9 . -CBY C9 N22 C10 . -CBY C10 C9 C11 . -CBY H311 C10 . . -CBY C11 C10 C12 . -CBY C12 C11 C13 . -CBY C46 C12 H46 . -CBY H46B C46 . . -CBY H46A C46 . . -CBY H46 C46 . . -CBY C47 C12 H47 . -CBY H47B C47 . . -CBY H47A C47 . . -CBY H47 C47 . . -CBY C13 C12 C48 . -CBY H13 C13 . . -CBY C48 C13 C49 . -CBY H48 C48 . . -CBY H48A C48 . . -CBY C49 C48 C50 . -CBY H49 C49 . . -CBY H49A C49 . . -CBY C50 C49 N52 . -CBY O51 C50 . . -CBY N52 C50 HN52 . -CBY HN5B N52 . . -CBY HN52 N52 . . -CBY N23 CO C14 . -CBY C14 N23 C15 . -CBY C15 C14 C16 . -CBY C53 C15 H53 . -CBY H53B C53 . . -CBY H53A C53 . . -CBY H53 C53 . . -CBY C16 C15 C17 . -CBY C17 C16 C55 . -CBY C54 C17 H54 . -CBY H54B C54 . . -CBY H54A C54 . . -CBY H54 C54 . . -CBY C55 C17 C56 . -CBY H55 C55 . . -CBY H55A C55 . . -CBY C56 C55 C57 . -CBY H56 C56 . . -CBY H56A C56 . . -CBY C57 C56 N59 . -CBY O58 C57 . . -CBY N59 C57 C71 . -CBY HN59 N59 . . -CBY C71 N59 C72 . -CBY H67 C71 . . -CBY H68 C71 . . -CBY C72 C71 C73 . -CBY H69 C72 . . -CBY O8 C72 H73 . -CBY H73 O8 . . -CBY C73 C72 H70 . -CBY H72 C73 . . -CBY H71 C73 . . -CBY H70 C73 . END -CBY C17 C18 . ADD -CBY C19 N24 . ADD -CBY C16 N24 . ADD -CBY C14 C13 . ADD -CBY C11 N23 . ADD -CBY C9 C8 . ADD -CBY C6 N22 . ADD -CBY C4 C3 . ADD +CBY O28 n/a C27 START +CBY C27 O28 C26 . +CBY N29 C27 HN29 . +CBY HN2A N29 . . +CBY HN29 N29 . . +CBY C26 C27 C2 . +CBY H26 C26 . . +CBY H26A C26 . . +CBY C2 C26 C1 . +CBY C25 C2 H25 . +CBY H25B C25 . . +CBY H25A C25 . . +CBY H25 C25 . . +CBY C3 C2 C30 . +CBY H3 C3 . . +CBY C30 C3 C31 . +CBY H30 C30 . . +CBY H30A C30 . . +CBY C31 C30 C32 . +CBY H31 C31 . . +CBY H31A C31 . . +CBY C32 C31 N33 . +CBY O34 C32 . . +CBY N33 C32 HN33 . +CBY HN3A N33 . . +CBY HN33 N33 . . +CBY C1 C2 N21 . +CBY C20 C1 H20 . +CBY H20B C20 . . +CBY H20A C20 . . +CBY H20 C20 . . +CBY C19 C1 C18 . +CBY H19 C19 . . +CBY C18 C19 C60 . +CBY H18 C18 . . +CBY C60 C18 C61 . +CBY H60 C60 . . +CBY H60A C60 . . +CBY C61 C60 N62 . +CBY O63 C61 . . +CBY N62 C61 HN62 . +CBY HN6A N62 . . +CBY HN62 N62 . . +CBY N21 C1 CO . +CBY C4 N21 C5 . +CBY C5 C4 C6 . +CBY C35 C5 H35 . +CBY H35B C35 . . +CBY H35A C35 . . +CBY H35 C35 . . +CBY C6 C5 C7 . +CBY C7 C6 C8 . +CBY C36 C7 H36 . +CBY H36B C36 . . +CBY H36A C36 . . +CBY H36 C36 . . +CBY C37 C7 C38 . +CBY H37 C37 . . +CBY H37A C37 . . +CBY C38 C37 N40 . +CBY O39 C38 . . +CBY N40 C38 HN40 . +CBY HN4B N40 . . +CBY HN40 N40 . . +CBY C8 C7 C41 . +CBY H8 C8 . . +CBY C41 C8 C42 . +CBY H41 C41 . . +CBY H41A C41 . . +CBY C42 C41 C43 . +CBY H42 C42 . . +CBY H42A C42 . . +CBY C43 C42 N45 . +CBY O44 C43 . . +CBY N45 C43 HN45 . +CBY HN4A N45 . . +CBY HN45 N45 . . +CBY CO N21 N23 . +CBY N24 CO . . +CBY N22 CO C9 . +CBY C9 N22 C10 . +CBY C10 C9 C11 . +CBY H311 C10 . . +CBY C11 C10 C12 . +CBY C12 C11 C13 . +CBY C46 C12 H46 . +CBY H46B C46 . . +CBY H46A C46 . . +CBY H46 C46 . . +CBY C47 C12 H47 . +CBY H47B C47 . . +CBY H47A C47 . . +CBY H47 C47 . . +CBY C13 C12 C48 . +CBY H13 C13 . . +CBY C48 C13 C49 . +CBY H48 C48 . . +CBY H48A C48 . . +CBY C49 C48 C50 . +CBY H49 C49 . . +CBY H49A C49 . . +CBY C50 C49 N52 . +CBY O51 C50 . . +CBY N52 C50 HN52 . +CBY HN5B N52 . . +CBY HN52 N52 . . +CBY N23 CO C14 . +CBY C14 N23 C15 . +CBY C15 C14 C16 . +CBY C53 C15 H53 . +CBY H53B C53 . . +CBY H53A C53 . . +CBY H53 C53 . . +CBY C16 C15 C17 . +CBY C17 C16 C55 . +CBY C54 C17 H54 . +CBY H54B C54 . . +CBY H54A C54 . . +CBY H54 C54 . . +CBY C55 C17 C56 . +CBY H55 C55 . . +CBY H55A C55 . . +CBY C56 C55 C57 . +CBY H56 C56 . . +CBY H56A C56 . . +CBY C57 C56 N59 . +CBY O58 C57 . . +CBY N59 C57 C71 . +CBY HN59 N59 . . +CBY C71 N59 C72 . +CBY H67 C71 . . +CBY H68 C71 . . +CBY C72 C71 C73 . +CBY H69 C72 . . +CBY O8 C72 H73 . +CBY H73 O8 . . +CBY C73 C72 H70 . +CBY H72 C73 . . +CBY H71 C73 . . +CBY H70 C73 . END +CBY C17 C18 . ADD +CBY C19 N24 . ADD +CBY C16 N24 . ADD +CBY C14 C13 . ADD +CBY C11 N23 . ADD +CBY C9 C8 . ADD +CBY C6 N22 . ADD +CBY C4 C3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CBY N59 N(CCHH)(CCO)(H) +CBY C57 C(CCHH)(NCH)(O) +CBY O58 O(CCN) +CBY C56 C(CC[5]HH)(CNO)(H)2 +CBY C55 C(C[5]C[5]2C)(CCHH)(H)2 +CBY C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +CBY C54 C(C[5]C[5]2C)(H)3 +CBY C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +CBY C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +CBY C60 C(C[5]C[5]2H)(CNO)(H)2 +CBY C61 C(CC[5]HH)(NHH)(O) +CBY N62 N(CCO)(H)2 +CBY O63 O(CCN) +CBY C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +CBY N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +CBY C15 C(C[5]C[5]N[5])2(CH3) +CBY C53 C(CC[5]2)(H)3 +CBY C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +CBY C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +CBY C48 C(C[5]C[5]2H)(CCHH)(H)2 +CBY C49 C(CC[5]HH)(CNO)(H)2 +CBY C50 C(CCHH)(NHH)(O) +CBY N52 N(CCO)(H)2 +CBY O51 O(CCN) +CBY C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +CBY C46 C(C[5]C[5]2C)(H)3 +CBY C47 C(C[5]C[5]2C)(H)3 +CBY C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +CBY N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +CBY C10 C(C[5]C[5]N[5])2(H) +CBY C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +CBY C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +CBY C41 C(C[5]C[5]2H)(CCHH)(H)2 +CBY C42 C(CC[5]HH)(CNO)(H)2 +CBY C43 C(CCHH)(NHH)(O) +CBY N45 N(CCO)(H)2 +CBY O44 O(CCN) +CBY C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +CBY C36 C(C[5]C[5]2C)(H)3 +CBY C37 C(C[5]C[5]2C)(CNO)(H)2 +CBY C38 C(CC[5]HH)(NHH)(O) +CBY N40 N(CCO)(H)2 +CBY O39 O(CCN) +CBY C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +CBY N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +CBY C5 C(C[5]C[5]N[5])2(CH3) +CBY C35 C(CC[5]2)(H)3 +CBY C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +CBY C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +CBY C30 C(C[5]C[5]2H)(CCHH)(H)2 +CBY C31 C(CC[5]HH)(CNO)(H)2 +CBY C32 C(CCHH)(NHH)(O) +CBY N33 N(CCO)(H)2 +CBY O34 O(CCN) +CBY C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +CBY C25 C(C[5]C[5]2C)(H)3 +CBY C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +CBY C20 C(C[5]C[5]2N[5])(H)3 +CBY N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +CBY C26 C(C[5]C[5]2C)(CNO)(H)2 +CBY C27 C(CC[5]HH)(NHH)(O) +CBY O28 O(CCN) +CBY N29 N(CCO)(H)2 +CBY C71 C(CCHO)(NCH)(H)2 +CBY C72 C(CHHN)(CH3)(OH)(H) +CBY C73 C(CCHO)(H)3 +CBY O8 O(CCCH)(H) +CBY HN59 H(NCC) +CBY H56 H(CCCH) +CBY H56A H(CCCH) +CBY H55 H(CC[5]CH) +CBY H55A H(CC[5]CH) +CBY H54 H(CC[5]HH) +CBY H54A H(CC[5]HH) +CBY H54B H(CC[5]HH) +CBY H18 H(C[5]C[5]2C) +CBY H19 H(C[5]C[5]2N[5]) +CBY H60 H(CC[5]CH) +CBY H60A H(CC[5]CH) +CBY HN62 H(NCH) +CBY HN6A H(NCH) +CBY H53 H(CCHH) +CBY H53A H(CCHH) +CBY H53B H(CCHH) +CBY H13 H(C[5]C[5]2C) +CBY H48 H(CC[5]CH) +CBY H48A H(CC[5]CH) +CBY H49 H(CCCH) +CBY H49A H(CCCH) +CBY HN52 H(NCH) +CBY HN5B H(NCH) +CBY H46 H(CC[5]HH) +CBY H46A H(CC[5]HH) +CBY H46B H(CC[5]HH) +CBY H47 H(CC[5]HH) +CBY H47A H(CC[5]HH) +CBY H47B H(CC[5]HH) +CBY H311 H(CC[5]2) +CBY H8 H(C[5]C[5]2C) +CBY H41 H(CC[5]CH) +CBY H41A H(CC[5]CH) +CBY H42 H(CCCH) +CBY H42A H(CCCH) +CBY HN45 H(NCH) +CBY HN4A H(NCH) +CBY H36 H(CC[5]HH) +CBY H36A H(CC[5]HH) +CBY H36B H(CC[5]HH) +CBY H37 H(CC[5]CH) +CBY H37A H(CC[5]CH) +CBY HN40 H(NCH) +CBY HN4B H(NCH) +CBY H35 H(CCHH) +CBY H35A H(CCHH) +CBY H35B H(CCHH) +CBY H3 H(C[5]C[5]2C) +CBY H30 H(CC[5]CH) +CBY H30A H(CC[5]CH) +CBY H31 H(CCCH) +CBY H31A H(CCCH) +CBY HN33 H(NCH) +CBY HN3A H(NCH) +CBY H25 H(CC[5]HH) +CBY H25A H(CC[5]HH) +CBY H25B H(CC[5]HH) +CBY H20 H(CC[5]HH) +CBY H20A H(CC[5]HH) +CBY H20B H(CC[5]HH) +CBY H26 H(CC[5]CH) +CBY H26A H(CC[5]CH) +CBY HN29 H(NCH) +CBY HN2A H(NCH) +CBY H67 H(CCHN) +CBY H68 H(CCHN) +CBY H69 H(CCCO) +CBY H70 H(CCHH) +CBY H71 H(CCHH) +CBY H72 H(CCHH) +CBY H73 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CBY N59 C57 single 1.330 0.020 1.330 0.020 -CBY C71 N59 single 1.450 0.020 1.450 0.020 -CBY O58 C57 double 1.220 0.020 1.220 0.020 -CBY C57 C56 single 1.510 0.020 1.510 0.020 -CBY C56 C55 single 1.524 0.020 1.524 0.020 -CBY C55 C17 single 1.524 0.020 1.524 0.020 -CBY C54 C17 single 1.524 0.020 1.524 0.020 -CBY C17 C18 single 1.524 0.020 1.524 0.020 -CBY C17 C16 single 1.507 0.020 1.507 0.020 -CBY C18 C19 single 1.524 0.020 1.524 0.020 -CBY C60 C18 single 1.524 0.020 1.524 0.020 -CBY C19 N24 single 1.469 0.020 1.469 0.020 -CBY C19 C1 single 1.524 0.020 1.524 0.020 -CBY C61 C60 single 1.510 0.020 1.510 0.020 -CBY N62 C61 single 1.332 0.020 1.332 0.020 -CBY O63 C61 double 1.220 0.020 1.220 0.020 -CBY C16 N24 single 1.416 0.020 1.416 0.020 -CBY C16 C15 double 1.330 0.020 1.330 0.020 -CBY N24 CO single 1.900 0.020 1.900 0.020 -CBY C53 C15 single 1.500 0.020 1.500 0.020 -CBY C15 C14 single 1.460 0.020 1.460 0.020 -CBY C14 C13 single 1.500 0.020 1.500 0.020 -CBY C14 N23 double 1.416 0.020 1.416 0.020 -CBY C48 C13 single 1.524 0.020 1.524 0.020 -CBY C13 C12 single 1.524 0.020 1.524 0.020 -CBY C49 C48 single 1.524 0.020 1.524 0.020 -CBY C50 C49 single 1.510 0.020 1.510 0.020 -CBY N52 C50 single 1.332 0.020 1.332 0.020 -CBY O51 C50 double 1.220 0.020 1.220 0.020 -CBY C46 C12 single 1.524 0.020 1.524 0.020 -CBY C47 C12 single 1.524 0.020 1.524 0.020 -CBY C12 C11 single 1.507 0.020 1.507 0.020 -CBY C11 N23 single 1.416 0.020 1.416 0.020 -CBY C11 C10 double 1.340 0.020 1.340 0.020 -CBY N23 CO single 1.900 0.020 1.900 0.020 -CBY C10 C9 single 1.475 0.020 1.475 0.020 -CBY C9 C8 single 1.500 0.020 1.500 0.020 -CBY C9 N22 double 1.416 0.020 1.416 0.020 -CBY C41 C8 single 1.524 0.020 1.524 0.020 -CBY C8 C7 single 1.524 0.020 1.524 0.020 -CBY C42 C41 single 1.524 0.020 1.524 0.020 -CBY C43 C42 single 1.510 0.020 1.510 0.020 -CBY N45 C43 single 1.332 0.020 1.332 0.020 -CBY O44 C43 double 1.220 0.020 1.220 0.020 -CBY C36 C7 single 1.524 0.020 1.524 0.020 -CBY C37 C7 single 1.524 0.020 1.524 0.020 -CBY C7 C6 single 1.507 0.020 1.507 0.020 -CBY C38 C37 single 1.510 0.020 1.510 0.020 -CBY N40 C38 single 1.332 0.020 1.332 0.020 -CBY O39 C38 double 1.220 0.020 1.220 0.020 -CBY C6 N22 single 1.416 0.020 1.416 0.020 -CBY C6 C5 double 1.330 0.020 1.330 0.020 -CBY N22 CO single 1.900 0.020 1.900 0.020 -CBY C35 C5 single 1.500 0.020 1.500 0.020 -CBY C5 C4 single 1.460 0.020 1.460 0.020 -CBY C4 C3 single 1.500 0.020 1.500 0.020 -CBY C4 N21 double 1.416 0.020 1.416 0.020 -CBY C30 C3 single 1.524 0.020 1.524 0.020 -CBY C3 C2 single 1.524 0.020 1.524 0.020 -CBY C31 C30 single 1.524 0.020 1.524 0.020 -CBY C32 C31 single 1.510 0.020 1.510 0.020 -CBY N33 C32 single 1.332 0.020 1.332 0.020 -CBY O34 C32 double 1.220 0.020 1.220 0.020 -CBY C25 C2 single 1.524 0.020 1.524 0.020 -CBY C1 C2 single 1.524 0.020 1.524 0.020 -CBY C2 C26 single 1.524 0.020 1.524 0.020 -CBY C20 C1 single 1.524 0.020 1.524 0.020 -CBY N21 C1 single 1.472 0.020 1.472 0.020 -CBY CO N21 single 1.900 0.020 1.900 0.020 -CBY C26 C27 single 1.510 0.020 1.510 0.020 -CBY C27 O28 double 1.220 0.020 1.220 0.020 -CBY N29 C27 single 1.332 0.020 1.332 0.020 -CBY C72 C71 single 1.524 0.020 1.524 0.020 -CBY C73 C72 single 1.524 0.020 1.524 0.020 -CBY O8 C72 single 1.432 0.020 1.432 0.020 -CBY HN59 N59 single 1.016 0.010 0.899 0.007 -CBY H56 C56 single 1.089 0.010 0.989 0.005 -CBY H56A C56 single 1.089 0.010 0.989 0.005 -CBY H55 C55 single 1.089 0.010 0.989 0.005 -CBY H55A C55 single 1.089 0.010 0.989 0.005 -CBY H54 C54 single 1.089 0.010 0.989 0.005 -CBY H54A C54 single 1.089 0.010 0.989 0.005 -CBY H54B C54 single 1.089 0.010 0.989 0.005 -CBY H18 C18 single 1.089 0.010 0.989 0.005 -CBY H19 C19 single 1.089 0.010 0.989 0.005 -CBY H60 C60 single 1.089 0.010 0.989 0.005 -CBY H60A C60 single 1.089 0.010 0.989 0.005 -CBY HN62 N62 single 1.016 0.010 0.899 0.007 -CBY HN6A N62 single 1.016 0.010 0.899 0.007 -CBY H53 C53 single 1.089 0.010 0.989 0.005 -CBY H53A C53 single 1.089 0.010 0.989 0.005 -CBY H53B C53 single 1.089 0.010 0.989 0.005 -CBY H13 C13 single 1.089 0.010 0.989 0.005 -CBY H48 C48 single 1.089 0.010 0.989 0.005 -CBY H48A C48 single 1.089 0.010 0.989 0.005 -CBY H49 C49 single 1.089 0.010 0.989 0.005 -CBY H49A C49 single 1.089 0.010 0.989 0.005 -CBY HN52 N52 single 1.016 0.010 0.899 0.007 -CBY HN5B N52 single 1.016 0.010 0.899 0.007 -CBY H46 C46 single 1.089 0.010 0.989 0.005 -CBY H46A C46 single 1.089 0.010 0.989 0.005 -CBY H46B C46 single 1.089 0.010 0.989 0.005 -CBY H47 C47 single 1.089 0.010 0.989 0.005 -CBY H47A C47 single 1.089 0.010 0.989 0.005 -CBY H47B C47 single 1.089 0.010 0.989 0.005 -CBY H311 C10 single 1.082 0.013 0.975 0.010 -CBY H8 C8 single 1.089 0.010 0.989 0.005 -CBY H41 C41 single 1.089 0.010 0.989 0.005 -CBY H41A C41 single 1.089 0.010 0.989 0.005 -CBY H42 C42 single 1.089 0.010 0.989 0.005 -CBY H42A C42 single 1.089 0.010 0.989 0.005 -CBY HN45 N45 single 1.016 0.010 0.899 0.007 -CBY HN4A N45 single 1.016 0.010 0.899 0.007 -CBY H36 C36 single 1.089 0.010 0.989 0.005 -CBY H36A C36 single 1.089 0.010 0.989 0.005 -CBY H36B C36 single 1.089 0.010 0.989 0.005 -CBY H37 C37 single 1.089 0.010 0.989 0.005 -CBY H37A C37 single 1.089 0.010 0.989 0.005 -CBY HN40 N40 single 1.016 0.010 0.899 0.007 -CBY HN4B N40 single 1.016 0.010 0.899 0.007 -CBY H35 C35 single 1.089 0.010 0.989 0.005 -CBY H35A C35 single 1.089 0.010 0.989 0.005 -CBY H35B C35 single 1.089 0.010 0.989 0.005 -CBY H3 C3 single 1.089 0.010 0.989 0.005 -CBY H30 C30 single 1.089 0.010 0.989 0.005 -CBY H30A C30 single 1.089 0.010 0.989 0.005 -CBY H31 C31 single 1.089 0.010 0.989 0.005 -CBY H31A C31 single 1.089 0.010 0.989 0.005 -CBY HN33 N33 single 1.016 0.010 0.899 0.007 -CBY HN3A N33 single 1.016 0.010 0.899 0.007 -CBY H25 C25 single 1.089 0.010 0.989 0.005 -CBY H25A C25 single 1.089 0.010 0.989 0.005 -CBY H25B C25 single 1.089 0.010 0.989 0.005 -CBY H20 C20 single 1.089 0.010 0.989 0.005 -CBY H20A C20 single 1.089 0.010 0.989 0.005 -CBY H20B C20 single 1.089 0.010 0.989 0.005 -CBY H26 C26 single 1.089 0.010 0.989 0.005 -CBY H26A C26 single 1.089 0.010 0.989 0.005 -CBY HN29 N29 single 1.016 0.010 0.899 0.007 -CBY HN2A N29 single 1.016 0.010 0.899 0.007 -CBY H67 C71 single 1.089 0.010 0.989 0.005 -CBY H68 C71 single 1.089 0.010 0.989 0.005 -CBY H69 C72 single 1.089 0.010 0.989 0.005 -CBY H70 C73 single 1.089 0.010 0.989 0.005 -CBY H71 C73 single 1.089 0.010 0.989 0.005 -CBY H72 C73 single 1.089 0.010 0.989 0.005 -CBY H73 O8 single 0.970 0.012 0.839 0.014 +CBY N24 CO SING n 1.91 0.02 1.91 0.02 +CBY N23 CO SING n 1.91 0.02 1.91 0.02 +CBY N22 CO SING n 1.91 0.02 1.91 0.02 +CBY N21 CO SING n 1.91 0.02 1.91 0.02 +CBY N59 C57 SINGLE n 1.338 0.0100 1.338 0.0100 +CBY N59 C71 SINGLE n 1.455 0.0100 1.455 0.0100 +CBY C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +CBY C57 C56 SINGLE n 1.510 0.0100 1.510 0.0100 +CBY C56 C55 SINGLE n 1.533 0.0100 1.533 0.0100 +CBY C55 C17 SINGLE n 1.543 0.0100 1.543 0.0100 +CBY C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +CBY C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +CBY C17 C16 SINGLE n 1.524 0.0126 1.524 0.0126 +CBY C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +CBY C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +CBY C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +CBY C19 C1 SINGLE n 1.525 0.0100 1.525 0.0100 +CBY C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +CBY C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +CBY C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C16 N24 SINGLE n 1.294 0.0168 1.294 0.0168 +CBY C16 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +CBY C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +CBY C15 C14 SINGLE n 1.347 0.0200 1.347 0.0200 +CBY C14 C13 SINGLE n 1.518 0.0114 1.518 0.0114 +CBY C14 N23 DOUBLE n 1.357 0.0200 1.357 0.0200 +CBY C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +CBY C13 C12 SINGLE n 1.546 0.0100 1.546 0.0100 +CBY C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +CBY C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +CBY C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +CBY C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +CBY C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +CBY C12 C11 SINGLE n 1.524 0.0126 1.524 0.0126 +CBY C11 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +CBY C11 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +CBY C10 C9 SINGLE n 1.369 0.0200 1.369 0.0200 +CBY C9 C8 SINGLE n 1.518 0.0114 1.518 0.0114 +CBY C9 N22 DOUBLE n 1.355 0.0191 1.355 0.0191 +CBY C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +CBY C8 C7 SINGLE n 1.555 0.0100 1.555 0.0100 +CBY C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +CBY C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +CBY C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +CBY C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +CBY C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +CBY C7 C6 SINGLE n 1.524 0.0126 1.524 0.0126 +CBY C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +CBY C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +CBY C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C6 N22 SINGLE n 1.357 0.0200 1.357 0.0200 +CBY C6 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +CBY C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +CBY C5 C4 SINGLE n 1.347 0.0200 1.347 0.0200 +CBY C4 C3 SINGLE n 1.518 0.0114 1.518 0.0114 +CBY C4 N21 DOUBLE n 1.294 0.0168 1.294 0.0168 +CBY C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +CBY C3 C2 SINGLE n 1.563 0.0100 1.563 0.0100 +CBY C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +CBY C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +CBY C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +CBY C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +CBY C2 C1 SINGLE n 1.560 0.0175 1.560 0.0175 +CBY C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +CBY C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +CBY C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +CBY C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +CBY C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +CBY C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +CBY C71 C72 SINGLE n 1.497 0.0200 1.497 0.0200 +CBY C72 C73 SINGLE n 1.515 0.0100 1.515 0.0100 +CBY C72 O8 SINGLE n 1.421 0.0112 1.421 0.0112 +CBY N59 HN59 SINGLE n 1.013 0.0120 0.874 0.0200 +CBY C56 H56 SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C56 H56A SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C55 H55 SINGLE n 1.092 0.0100 0.978 0.0105 +CBY C55 H55A SINGLE n 1.092 0.0100 0.978 0.0105 +CBY C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C54 H54A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C54 H54B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +CBY C19 H19 SINGLE n 1.092 0.0100 0.988 0.0162 +CBY C60 H60 SINGLE n 1.092 0.0100 0.975 0.0153 +CBY C60 H60A SINGLE n 1.092 0.0100 0.975 0.0153 +CBY N62 HN62 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N62 HN6A SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C53 H53 SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C53 H53A SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C53 H53B SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +CBY C48 H48 SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C48 H48A SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C49 H49 SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C49 H49A SINGLE n 1.092 0.0100 0.968 0.0146 +CBY N52 HN52 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N52 HN5B SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C46 H46 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C46 H46A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C46 H46B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C47 H47 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C47 H47A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C47 H47B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C10 H311 SINGLE n 1.085 0.0150 0.943 0.0200 +CBY C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +CBY C41 H41 SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C41 H41A SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C42 H42 SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C42 H42A SINGLE n 1.092 0.0100 0.968 0.0146 +CBY N45 HN45 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N45 HN4A SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C36 H36 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C36 H36A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C36 H36B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C37 H37 SINGLE n 1.092 0.0100 0.970 0.0132 +CBY C37 H37A SINGLE n 1.092 0.0100 0.970 0.0132 +CBY N40 HN40 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N40 HN4B SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C35 H35 SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C35 H35A SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C35 H35B SINGLE n 1.092 0.0100 0.970 0.0100 +CBY C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +CBY C30 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C30 H30A SINGLE n 1.092 0.0100 0.985 0.0191 +CBY C31 H31 SINGLE n 1.092 0.0100 0.968 0.0146 +CBY C31 H31A SINGLE n 1.092 0.0100 0.968 0.0146 +CBY N33 HN33 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N33 HN3A SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C25 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +CBY C25 H25A SINGLE n 1.092 0.0100 0.974 0.0132 +CBY C25 H25B SINGLE n 1.092 0.0100 0.974 0.0132 +CBY C20 H20 SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C20 H20A SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C20 H20B SINGLE n 1.092 0.0100 0.976 0.0200 +CBY C26 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +CBY C26 H26A SINGLE n 1.092 0.0100 0.990 0.0100 +CBY N29 HN29 SINGLE n 1.013 0.0120 0.887 0.0200 +CBY N29 HN2A SINGLE n 1.013 0.0120 0.887 0.0200 +CBY C71 H67 SINGLE n 1.092 0.0100 0.986 0.0113 +CBY C71 H68 SINGLE n 1.092 0.0100 0.986 0.0113 +CBY C72 H69 SINGLE n 1.092 0.0100 0.992 0.0120 +CBY C73 H70 SINGLE n 1.092 0.0100 0.972 0.0156 +CBY C73 H71 SINGLE n 1.092 0.0100 0.972 0.0156 +CBY C73 H72 SINGLE n 1.092 0.0100 0.972 0.0156 +CBY O8 H73 SINGLE n 0.972 0.0180 0.864 0.0200 loop_ _chem_comp_angle.comp_id @@ -479,286 +626,278 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CBY O28 C27 N29 123.000 3.000 -CBY O28 C27 C26 120.500 3.000 -CBY N29 C27 C26 116.500 3.000 -CBY C27 N29 HN2A 120.000 3.000 -CBY C27 N29 HN29 120.000 3.000 -CBY HN2A N29 HN29 120.000 3.000 -CBY C27 C26 H26 109.470 3.000 -CBY C27 C26 H26A 109.470 3.000 -CBY C27 C26 C2 109.470 3.000 -CBY H26 C26 H26A 107.900 3.000 -CBY H26 C26 C2 109.470 3.000 -CBY H26A C26 C2 109.470 3.000 -CBY C26 C2 C25 111.000 3.000 -CBY C26 C2 C3 111.000 3.000 -CBY C26 C2 C1 111.000 3.000 -CBY C25 C2 C3 111.000 3.000 -CBY C25 C2 C1 111.000 3.000 -CBY C3 C2 C1 111.000 3.000 -CBY C2 C25 H25B 109.470 3.000 -CBY C2 C25 H25A 109.470 3.000 -CBY C2 C25 H25 109.470 3.000 -CBY H25B C25 H25A 109.470 3.000 -CBY H25B C25 H25 109.470 3.000 -CBY H25A C25 H25 109.470 3.000 -CBY C2 C3 H3 108.340 3.000 -CBY C2 C3 C30 111.000 3.000 -CBY C2 C3 C4 109.470 3.000 -CBY H3 C3 C30 108.340 3.000 -CBY H3 C3 C4 108.810 3.000 -CBY C30 C3 C4 109.470 3.000 -CBY C3 C30 H30 109.470 3.000 -CBY C3 C30 H30A 109.470 3.000 -CBY C3 C30 C31 111.000 3.000 -CBY H30 C30 H30A 107.900 3.000 -CBY H30 C30 C31 109.470 3.000 -CBY H30A C30 C31 109.470 3.000 -CBY C30 C31 H31 109.470 3.000 -CBY C30 C31 H31A 109.470 3.000 -CBY C30 C31 C32 109.470 3.000 -CBY H31 C31 H31A 107.900 3.000 -CBY H31 C31 C32 109.470 3.000 -CBY H31A C31 C32 109.470 3.000 -CBY C31 C32 O34 120.500 3.000 -CBY C31 C32 N33 116.500 3.000 -CBY O34 C32 N33 123.000 3.000 -CBY C32 N33 HN3A 120.000 3.000 -CBY C32 N33 HN33 120.000 3.000 -CBY HN3A N33 HN33 120.000 3.000 -CBY C2 C1 C20 111.000 3.000 -CBY C2 C1 C19 111.000 3.000 -CBY C2 C1 N21 109.500 3.000 -CBY C20 C1 C19 111.000 3.000 -CBY C20 C1 N21 109.500 3.000 -CBY C19 C1 N21 109.500 3.000 -CBY C1 C20 H20B 109.470 3.000 -CBY C1 C20 H20A 109.470 3.000 -CBY C1 C20 H20 109.470 3.000 -CBY H20B C20 H20A 109.470 3.000 -CBY H20B C20 H20 109.470 3.000 -CBY H20A C20 H20 109.470 3.000 -CBY C1 C19 H19 108.340 3.000 -CBY C1 C19 C18 111.000 3.000 -CBY C1 C19 N24 109.500 3.000 -CBY H19 C19 C18 108.340 3.000 -CBY H19 C19 N24 109.500 3.000 -CBY C18 C19 N24 109.500 3.000 -CBY C19 C18 H18 108.340 3.000 -CBY C19 C18 C60 111.000 3.000 -CBY C19 C18 C17 111.000 3.000 -CBY H18 C18 C60 108.340 3.000 -CBY H18 C18 C17 108.340 3.000 -CBY C60 C18 C17 111.000 3.000 -CBY C18 C60 H60 109.470 3.000 -CBY C18 C60 H60A 109.470 3.000 -CBY C18 C60 C61 109.470 3.000 -CBY H60 C60 H60A 107.900 3.000 -CBY H60 C60 C61 109.470 3.000 -CBY H60A C60 C61 109.470 3.000 -CBY C60 C61 O63 120.500 3.000 -CBY C60 C61 N62 116.500 3.000 -CBY O63 C61 N62 123.000 3.000 -CBY C61 N62 HN6A 120.000 3.000 -CBY C61 N62 HN62 120.000 3.000 -CBY HN6A N62 HN62 120.000 3.000 -CBY C1 N21 C4 109.500 3.000 -CBY C1 N21 CO 109.500 3.000 -CBY C4 N21 CO 109.500 3.000 -CBY N21 C4 C5 120.000 3.000 -CBY N21 C4 C3 120.000 3.000 -CBY C5 C4 C3 120.000 3.000 -CBY C4 C5 C35 120.000 3.000 -CBY C4 C5 C6 120.000 3.000 -CBY C35 C5 C6 120.000 3.000 -CBY C5 C35 H35B 109.470 3.000 -CBY C5 C35 H35A 109.470 3.000 -CBY C5 C35 H35 109.470 3.000 -CBY H35B C35 H35A 109.470 3.000 -CBY H35B C35 H35 109.470 3.000 -CBY H35A C35 H35 109.470 3.000 -CBY C5 C6 C7 120.000 3.000 -CBY C5 C6 N22 120.000 3.000 -CBY C7 C6 N22 120.000 3.000 -CBY C6 C7 C36 109.470 3.000 -CBY C6 C7 C37 109.470 3.000 -CBY C6 C7 C8 109.470 3.000 -CBY C36 C7 C37 111.000 3.000 -CBY C36 C7 C8 111.000 3.000 -CBY C37 C7 C8 111.000 3.000 -CBY C7 C36 H36B 109.470 3.000 -CBY C7 C36 H36A 109.470 3.000 -CBY C7 C36 H36 109.470 3.000 -CBY H36B C36 H36A 109.470 3.000 -CBY H36B C36 H36 109.470 3.000 -CBY H36A C36 H36 109.470 3.000 -CBY C7 C37 H37 109.470 3.000 -CBY C7 C37 H37A 109.470 3.000 -CBY C7 C37 C38 109.470 3.000 -CBY H37 C37 H37A 107.900 3.000 -CBY H37 C37 C38 109.470 3.000 -CBY H37A C37 C38 109.470 3.000 -CBY C37 C38 O39 120.500 3.000 -CBY C37 C38 N40 116.500 3.000 -CBY O39 C38 N40 123.000 3.000 -CBY C38 N40 HN4B 120.000 3.000 -CBY C38 N40 HN40 120.000 3.000 -CBY HN4B N40 HN40 120.000 3.000 -CBY C7 C8 H8 108.340 3.000 -CBY C7 C8 C41 111.000 3.000 -CBY C7 C8 C9 109.470 3.000 -CBY H8 C8 C41 108.340 3.000 -CBY H8 C8 C9 108.810 3.000 -CBY C41 C8 C9 109.470 3.000 -CBY C8 C41 H41 109.470 3.000 -CBY C8 C41 H41A 109.470 3.000 -CBY C8 C41 C42 111.000 3.000 -CBY H41 C41 H41A 107.900 3.000 -CBY H41 C41 C42 109.470 3.000 -CBY H41A C41 C42 109.470 3.000 -CBY C41 C42 H42 109.470 3.000 -CBY C41 C42 H42A 109.470 3.000 -CBY C41 C42 C43 109.470 3.000 -CBY H42 C42 H42A 107.900 3.000 -CBY H42 C42 C43 109.470 3.000 -CBY H42A C42 C43 109.470 3.000 -CBY C42 C43 O44 120.500 3.000 -CBY C42 C43 N45 116.500 3.000 -CBY O44 C43 N45 123.000 3.000 -CBY C43 N45 HN4A 120.000 3.000 -CBY C43 N45 HN45 120.000 3.000 -CBY HN4A N45 HN45 120.000 3.000 -CBY N21 CO N24 90.000 3.000 -CBY N21 CO N22 90.000 3.000 -CBY N21 CO N23 180.000 3.000 -CBY N24 CO N22 180.000 3.000 -CBY N24 CO N23 90.000 3.000 -CBY N22 CO N23 90.000 3.000 -CBY CO N24 C19 109.500 3.000 -CBY CO N24 C16 109.500 3.000 -CBY C19 N24 C16 109.470 3.000 -CBY CO N22 C9 109.500 3.000 -CBY CO N22 C6 109.500 3.000 -CBY C9 N22 C6 109.470 3.000 -CBY N22 C9 C10 120.000 3.000 -CBY N22 C9 C8 120.000 3.000 -CBY C10 C9 C8 120.000 3.000 -CBY C9 C10 H311 120.000 3.000 -CBY C9 C10 C11 120.000 3.000 -CBY H311 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122.652 2.57 +CBY N23 C11 C10 123.534 3.00 +CBY C14 N23 C11 108.742 1.50 +CBY C11 C10 C9 124.283 3.00 +CBY C11 C10 H311 117.859 2.75 +CBY C9 C10 H311 117.859 2.75 +CBY C10 C9 C8 123.392 3.00 +CBY C10 C9 N22 123.425 3.00 +CBY C8 C9 N22 113.183 1.78 +CBY C9 C8 C41 111.549 3.00 +CBY C9 C8 C7 103.889 3.00 +CBY C9 C8 H8 111.033 3.00 +CBY C41 C8 C7 114.479 1.67 +CBY C41 C8 H8 109.515 1.50 +CBY C7 C8 H8 110.439 1.50 +CBY C8 C41 C42 114.209 3.00 +CBY C8 C41 H41 108.813 1.50 +CBY C8 C41 H41A 108.813 1.50 +CBY C42 C41 H41 108.703 1.50 +CBY C42 C41 H41A 108.703 1.50 +CBY H41 C41 H41A 107.711 1.50 +CBY C41 C42 C43 113.468 3.00 +CBY C41 C42 H42 108.869 1.50 +CBY C41 C42 H42A 108.869 1.50 +CBY C43 C42 H42 108.867 1.50 +CBY C43 C42 H42A 108.867 1.50 +CBY H42 C42 H42A 107.930 1.50 +CBY C42 C43 N45 117.063 2.62 +CBY C42 C43 O44 120.408 1.50 +CBY N45 C43 O44 122.527 1.50 +CBY C43 N45 HN45 119.917 2.87 +CBY C43 N45 HN4A 119.917 2.87 +CBY HN45 N45 HN4A 120.165 3.00 +CBY C8 C7 C36 111.605 1.50 +CBY C8 C7 C37 106.147 3.00 +CBY C8 C7 C6 103.889 3.00 +CBY C36 C7 C37 110.778 1.50 +CBY C36 C7 C6 110.864 1.70 +CBY C37 C7 C6 111.549 3.00 +CBY C7 C36 H36 109.463 1.50 +CBY C7 C36 H36A 109.463 1.50 +CBY C7 C36 H36B 109.463 1.50 +CBY H36 C36 H36A 109.332 1.58 +CBY H36 C36 H36B 109.332 1.58 +CBY H36A C36 H36B 109.332 1.58 +CBY C7 C37 C38 115.438 2.39 +CBY C7 C37 H37 108.418 1.50 +CBY C7 C37 H37A 108.418 1.50 +CBY C38 C37 H37 108.462 1.50 +CBY C38 C37 H37A 108.462 1.50 +CBY H37 C37 H37A 107.490 1.50 +CBY C37 C38 N40 116.762 3.00 +CBY C37 C38 O39 121.175 2.80 +CBY N40 C38 O39 122.063 1.50 +CBY C38 N40 HN40 119.975 1.50 +CBY C38 N40 HN4B 119.975 1.50 +CBY HN40 N40 HN4B 120.050 3.00 +CBY C7 C6 N22 112.181 1.50 +CBY C7 C6 C5 124.721 3.00 +CBY N22 C6 C5 123.098 1.50 +CBY C9 N22 C6 108.742 1.50 +CBY C6 C5 C35 118.925 1.50 +CBY C6 C5 C4 122.150 3.00 +CBY C35 C5 C4 118.925 1.50 +CBY C5 C35 H35 109.470 1.50 +CBY C5 C35 H35A 109.470 1.50 +CBY C5 C35 H35B 109.470 1.50 +CBY H35 C35 H35A 109.470 1.50 +CBY H35 C35 H35B 109.470 1.50 +CBY H35A C35 H35B 109.470 1.50 +CBY C5 C4 C3 124.518 3.00 +CBY C5 C4 N21 123.194 3.00 +CBY C3 C4 N21 112.289 2.95 +CBY C4 C3 C30 111.549 3.00 +CBY C4 C3 C2 103.889 3.00 +CBY C4 C3 H3 111.033 3.00 +CBY C30 C3 C2 118.950 1.50 +CBY C30 C3 H3 109.515 1.50 +CBY C2 C3 H3 108.277 1.50 +CBY C3 C30 C31 114.209 3.00 +CBY C3 C30 H30 108.813 1.50 +CBY C3 C30 H30A 108.813 1.50 +CBY C31 C30 H30 108.703 1.50 +CBY C31 C30 H30A 108.703 1.50 +CBY H30 C30 H30A 107.711 1.50 +CBY C30 C31 C32 113.468 3.00 +CBY C30 C31 H31 108.869 1.50 +CBY C30 C31 H31A 108.869 1.50 +CBY C32 C31 H31 108.867 1.50 +CBY C32 C31 H31A 108.867 1.50 +CBY H31 C31 H31A 107.930 1.50 +CBY C31 C32 N33 117.063 2.62 +CBY C31 C32 O34 120.408 1.50 +CBY N33 C32 O34 122.527 1.50 +CBY C32 N33 HN33 119.917 2.87 +CBY C32 N33 HN3A 119.917 2.87 +CBY HN33 N33 HN3A 120.165 3.00 +CBY C3 C2 C25 114.132 1.50 +CBY C3 C2 C1 104.595 3.00 +CBY C3 C2 C26 107.144 1.50 +CBY C25 C2 C1 113.530 3.00 +CBY C25 C2 C26 110.191 1.50 +CBY C1 C2 C26 113.530 3.00 +CBY C2 C25 H25 109.469 1.50 +CBY C2 C25 H25A 109.469 1.50 +CBY C2 C25 H25B 109.469 1.50 +CBY H25 C25 H25A 109.332 1.58 +CBY H25 C25 H25B 109.332 1.58 +CBY H25A C25 H25B 109.332 1.58 +CBY C19 C1 C2 114.334 3.00 +CBY C19 C1 C20 111.229 3.00 +CBY C19 C1 N21 108.813 3.00 +CBY C2 C1 C20 113.530 3.00 +CBY C2 C1 N21 104.755 3.00 +CBY C20 C1 N21 110.055 3.00 +CBY C1 C20 H20 109.484 1.50 +CBY C1 C20 H20A 109.484 1.50 +CBY C1 C20 H20B 109.484 1.50 +CBY H20 C20 H20A 109.496 2.13 +CBY H20 C20 H20B 109.496 2.13 +CBY H20A C20 H20B 109.496 2.13 +CBY C4 N21 C1 108.128 3.00 +CBY C2 C26 C27 115.051 1.50 +CBY C2 C26 H26 108.507 1.50 +CBY C2 C26 H26A 108.507 1.50 +CBY C27 C26 H26 108.462 1.50 +CBY C27 C26 H26A 108.462 1.50 +CBY H26 C26 H26A 107.490 1.50 +CBY C26 C27 O28 121.175 2.80 +CBY C26 C27 N29 116.762 3.00 +CBY O28 C27 N29 122.063 1.50 +CBY C27 N29 HN29 119.975 1.50 +CBY C27 N29 HN2A 119.975 1.50 +CBY HN29 N29 HN2A 120.050 3.00 +CBY N59 C71 C72 112.555 3.00 +CBY N59 C71 H67 108.796 1.50 +CBY N59 C71 H68 108.796 1.50 +CBY C72 C71 H67 109.532 1.50 +CBY C72 C71 H68 109.532 1.50 +CBY H67 C71 H68 108.043 1.50 +CBY C71 C72 C73 111.020 1.50 +CBY C71 C72 O8 111.464 1.50 +CBY C71 C72 H69 107.110 2.34 +CBY C73 C72 O8 110.908 3.00 +CBY C73 C72 H69 108.728 2.61 +CBY O8 C72 H69 108.131 2.56 +CBY C72 C73 H70 109.673 1.50 +CBY C72 C73 H71 109.673 1.50 +CBY C72 C73 H72 109.673 1.50 +CBY H70 C73 H71 109.425 1.50 +CBY H70 C73 H72 109.425 1.50 +CBY H71 C73 H72 109.425 1.50 +CBY C72 O8 H73 108.596 3.00 +CBY N24 CO N23 90.0 5.0 +CBY N24 CO N22 180.0 5.0 +CBY N24 CO N21 90.0 5.0 +CBY N23 CO N22 90.0 5.0 +CBY N23 CO N21 180.0 5.0 +CBY N22 CO N21 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -770,74 +909,83 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CBY CONST_1 O28 C27 N29 HN29 180.000 0.000 0 -CBY var_1 O28 C27 C26 C2 -97.514 20.000 3 -CBY var_2 C27 C26 C2 C1 170.538 20.000 1 -CBY var_3 C26 C2 C25 H25 -20.518 20.000 1 -CBY var_4 C26 C2 C3 C30 -150.000 20.000 1 -CBY var_5 C2 C3 C30 C31 104.993 20.000 3 -CBY var_6 C3 C30 C31 C32 -162.076 20.000 3 -CBY var_7 C30 C31 C32 N33 -150.633 20.000 3 -CBY CONST_2 C31 C32 N33 HN33 180.000 0.000 0 -CBY var_8 C26 C2 C1 N21 -90.000 20.000 1 -CBY var_9 C2 C1 C20 H20 -74.550 20.000 1 -CBY var_10 C2 C1 C19 C18 60.000 20.000 1 -CBY var_11 C1 C19 N24 CO 30.000 20.000 1 -CBY var_12 C1 C19 C18 C60 -60.000 20.000 3 -CBY var_13 C19 C18 C60 C61 151.026 20.000 3 -CBY var_14 C18 C60 C61 N62 113.543 20.000 3 -CBY CONST_3 C60 C61 N62 HN62 180.000 0.000 0 -CBY var_15 C2 C1 N21 CO 120.000 20.000 1 -CBY var_16 C1 N21 C4 C5 180.000 20.000 1 -CBY var_17 N21 C4 C3 C2 30.000 20.000 3 -CBY var_18 N21 C4 C5 C6 0.000 20.000 1 -CBY var_19 C4 C5 C35 H35 49.705 20.000 1 -CBY var_20 C4 C5 C6 C7 180.000 20.000 1 -CBY var_21 C5 C6 N22 CO -30.000 20.000 1 -CBY var_22 C5 C6 C7 C8 -150.000 20.000 1 -CBY var_23 C6 C7 C36 H36 66.900 20.000 1 -CBY var_24 C6 C7 C37 C38 179.785 20.000 1 -CBY var_25 C7 C37 C38 N40 99.238 20.000 3 -CBY CONST_4 C37 C38 N40 HN40 180.000 0.000 0 -CBY var_26 C6 C7 C8 C41 90.000 20.000 1 -CBY var_27 C7 C8 C41 C42 -171.496 20.000 3 -CBY var_28 C8 C41 C42 C43 -170.672 20.000 3 -CBY var_29 C41 C42 C43 N45 134.699 20.000 3 -CBY CONST_5 C42 C43 N45 HN45 180.000 0.000 0 -CBY var_30 C1 N21 CO N24 0.000 20.000 1 -CBY var_31 C19 N24 CO N21 0.000 20.000 1 -CBY var_32 C6 N22 CO N21 0.000 20.000 1 -CBY var_33 CO N22 C9 C10 0.000 20.000 1 -CBY var_34 N22 C9 C8 C7 30.000 20.000 3 -CBY var_35 N22 C9 C10 C11 0.000 20.000 1 -CBY var_36 C9 C10 C11 C12 180.000 20.000 1 -CBY var_37 C10 C11 N23 CO 30.000 20.000 1 -CBY var_38 C10 C11 C12 C13 -150.000 20.000 1 -CBY var_39 C11 C12 C46 H46 13.915 20.000 1 -CBY var_40 C11 C12 C47 H47 -89.923 20.000 1 -CBY var_41 C11 C12 C13 C48 90.000 20.000 1 -CBY var_42 C12 C13 C48 C49 86.810 20.000 3 -CBY var_43 C13 C48 C49 C50 40.175 20.000 3 -CBY var_44 C48 C49 C50 N52 67.810 20.000 3 -CBY CONST_6 C49 C50 N52 HN52 180.000 0.000 0 -CBY var_45 C14 N23 CO N24 0.000 20.000 1 -CBY var_46 CO N23 C14 C15 -30.000 20.000 1 -CBY var_47 N23 C14 C13 C12 0.000 20.000 3 -CBY var_48 N23 C14 C15 C16 30.000 20.000 1 -CBY var_49 C14 C15 C53 H53 -45.824 20.000 1 -CBY var_50 C14 C15 C16 C17 180.000 20.000 1 -CBY var_51 C15 C16 N24 CO -30.000 20.000 1 -CBY var_52 C15 C16 C17 C55 -60.000 20.000 1 -CBY var_53 C16 C17 C18 C19 0.000 20.000 1 -CBY var_54 C16 C17 C54 H54 6.758 20.000 1 -CBY var_55 C16 C17 C55 C56 -53.162 20.000 1 -CBY var_56 C17 C55 C56 C57 -172.807 20.000 3 -CBY var_57 C55 C56 C57 N59 91.271 20.000 3 -CBY CONST_7 C56 C57 N59 C71 180.000 0.000 0 -CBY var_58 C57 N59 C71 C72 -22.725 20.000 3 -CBY var_59 N59 C71 C72 C73 179.973 20.000 3 -CBY var_60 C71 C72 O8 H73 -75.276 20.000 1 -CBY var_61 C71 C72 C73 H70 -96.035 20.000 3 +CBY sp2_sp2_7 C56 C57 N59 C71 180.000 5.0 2 +CBY sp2_sp2_10 O58 C57 N59 HN59 180.000 5.0 2 +CBY sp2_sp3_38 C57 N59 C71 C72 120.000 20.0 6 +CBY sp2_sp2_11 C60 C61 N62 HN62 180.000 5.0 2 +CBY sp2_sp2_14 O63 C61 N62 HN6A 180.000 5.0 2 +CBY sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +CBY sp2_sp2_15 C14 C15 C16 C17 180.000 5.0 2 +CBY sp2_sp2_18 C53 C15 C16 N24 180.000 5.0 2 +CBY sp2_sp3_61 C16 C15 C53 H53 0.000 20.0 6 +CBY sp2_sp2_19 C13 C14 C15 C16 180.000 5.0 2 +CBY sp2_sp2_22 N23 C14 C15 C53 180.000 5.0 2 +CBY sp2_sp3_5 C15 C14 C13 C48 -60.000 20.0 6 +CBY sp2_sp2_23 C13 C14 N23 C11 0.000 5.0 1 +CBY sp3_sp3_100 C14 C13 C48 C49 180.000 10.0 3 +CBY sp3_sp3_5 C46 C12 C13 C48 -60.000 10.0 3 +CBY sp3_sp3_109 C13 C48 C49 C50 180.000 10.0 3 +CBY sp2_sp3_44 N59 C57 C56 C55 120.000 20.0 6 +CBY sp2_sp3_68 N52 C50 C49 C48 120.000 20.0 6 +CBY sp2_sp2_25 C49 C50 N52 HN52 180.000 5.0 2 +CBY sp2_sp2_28 O51 C50 N52 HN5B 180.000 5.0 2 +CBY sp3_sp3_124 C47 C12 C46 H46 -60.000 10.0 3 +CBY sp3_sp3_133 C46 C12 C47 H47 -60.000 10.0 3 +CBY sp2_sp3_12 C10 C11 C12 C46 60.000 20.0 6 +CBY sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 +CBY sp2_sp2_29 C9 C10 C11 C12 180.000 5.0 2 +CBY sp2_sp2_32 H311 C10 C11 N23 180.000 5.0 2 +CBY sp2_sp2_33 C11 C10 C9 C8 180.000 5.0 2 +CBY sp2_sp2_36 H311 C10 C9 N22 180.000 5.0 2 +CBY sp2_sp3_29 C10 C9 C8 C41 -60.000 20.0 6 +CBY sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 +CBY sp3_sp3_136 C42 C41 C8 C9 180.000 10.0 3 +CBY sp3_sp3_50 C36 C7 C8 C41 -60.000 10.0 3 +CBY sp3_sp3_145 C8 C41 C42 C43 180.000 10.0 3 +CBY sp2_sp3_74 N45 C43 C42 C41 120.000 20.0 6 +CBY sp2_sp2_39 C42 C43 N45 HN45 180.000 5.0 2 +CBY sp2_sp2_42 O44 C43 N45 HN4A 180.000 5.0 2 +CBY sp3_sp3_155 H36 C36 C7 C37 -60.000 10.0 3 +CBY sp3_sp3_164 C38 C37 C7 C36 -60.000 10.0 3 +CBY sp2_sp3_35 C5 C6 C7 C36 -60.000 20.0 6 +CBY sp2_sp3_80 N40 C38 C37 C7 120.000 20.0 6 +CBY sp3_sp3_55 C17 C55 C56 C57 180.000 10.0 3 +CBY sp2_sp2_43 C37 C38 N40 HN40 180.000 5.0 2 +CBY sp2_sp2_46 O39 C38 N40 HN4B 180.000 5.0 2 +CBY sp2_sp2_5 C7 C6 N22 C9 0.000 5.0 1 +CBY sp2_sp2_47 C4 C5 C6 C7 180.000 5.0 2 +CBY sp2_sp2_50 C35 C5 C6 N22 180.000 5.0 2 +CBY sp2_sp3_85 C6 C5 C35 H35 0.000 20.0 6 +CBY sp2_sp2_51 C3 C4 C5 C6 180.000 5.0 2 +CBY sp2_sp2_54 N21 C4 C5 C35 180.000 5.0 2 +CBY sp2_sp3_20 C5 C4 C3 C30 -60.000 20.0 6 +CBY sp2_sp2_55 C3 C4 N21 C1 0.000 5.0 1 +CBY sp3_sp3_172 C4 C3 C30 C31 180.000 10.0 3 +CBY sp3_sp3_32 C25 C2 C3 C30 -60.000 10.0 3 +CBY sp3_sp3_181 C3 C30 C31 C32 180.000 10.0 3 +CBY sp3_sp3_64 C54 C17 C55 C56 180.000 10.0 3 +CBY sp2_sp3_92 N33 C32 C31 C30 120.000 20.0 6 +CBY sp2_sp2_57 C31 C32 N33 HN33 180.000 5.0 2 +CBY sp2_sp2_60 O34 C32 N33 HN3A 180.000 5.0 2 +CBY sp3_sp3_196 C26 C2 C25 H25 -60.000 10.0 3 +CBY sp3_sp3_44 C20 C1 C2 C25 -60.000 10.0 3 +CBY sp3_sp3_202 C25 C2 C26 C27 60.000 10.0 3 +CBY sp3_sp3_208 C19 C1 C20 H20 180.000 10.0 3 +CBY sp2_sp3_24 C4 N21 C1 C20 -120.000 20.0 6 +CBY sp2_sp3_98 O28 C27 C26 C2 120.000 20.0 6 +CBY sp2_sp3_53 C15 C16 C17 C55 -60.000 20.0 6 +CBY sp3_sp3_73 C55 C17 C54 H54 180.000 10.0 3 +CBY sp3_sp3_14 C55 C17 C18 C60 60.000 10.0 3 +CBY sp2_sp2_61 C26 C27 N29 HN29 180.000 5.0 2 +CBY sp2_sp2_64 O28 C27 N29 HN2A 180.000 5.0 2 +CBY sp3_sp3_217 N59 C71 C72 C73 180.000 10.0 3 +CBY sp3_sp3_226 C71 C72 C73 H70 180.000 10.0 3 +CBY sp3_sp3_235 C71 C72 O8 H73 180.000 10.0 3 +CBY sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 +CBY sp3_sp3_82 C17 C18 C60 C61 180.000 10.0 3 +CBY sp2_sp3_13 C16 N24 C19 C18 0.000 20.0 6 +CBY sp3_sp3_94 C20 C1 C19 C18 60.000 10.0 3 +CBY sp2_sp3_56 N62 C61 C60 C18 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -847,132 +995,155 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CBY chir_01 C17 C55 C54 C18 positiv -CBY chir_02 C18 C17 C19 C60 positiv -CBY chir_03 C19 C18 N24 C1 negativ -CBY chir_04 N24 C19 C16 CO positiv -CBY chir_05 C13 C14 C48 C12 negativ -CBY chir_06 C12 C13 C46 C47 positiv -CBY chir_07 N23 C14 C11 CO negativ -CBY chir_08 C8 C9 C41 C7 negativ -CBY chir_09 C7 C8 C36 C37 positiv -CBY chir_10 N22 C9 C6 CO positiv -CBY chir_11 C3 C4 C30 C2 negativ -CBY chir_12 C2 C3 C25 C1 negativ -CBY chir_13 C1 C19 C2 C20 positiv -CBY chir_14 N21 C4 C1 CO positiv -CBY chir_15 C72 C71 C73 O8 negativ -CBY chir_16 CO N21 N23 N24 cross2 +CBY chir_1 C17 C16 C18 C55 negative +CBY chir_2 C18 C19 C17 C60 negative +CBY chir_3 C19 N24 C1 C18 negative +CBY chir_4 C13 C14 C12 C48 positive +CBY chir_5 C8 C9 C7 C41 positive +CBY chir_6 C7 C6 C8 C37 positive +CBY chir_7 C3 C4 C2 C30 positive +CBY chir_8 C2 C1 C3 C26 positive +CBY chir_9 C1 N21 C19 C2 negative +CBY chir_10 C72 O8 C71 C73 negative +CBY chir_11 C12 C11 C13 C46 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CBY plan-1 N59 0.020 -CBY plan-1 C57 0.020 -CBY plan-1 C71 0.020 -CBY plan-1 HN59 0.020 -CBY plan-2 C57 0.020 -CBY plan-2 N59 0.020 -CBY plan-2 O58 0.020 -CBY plan-2 C56 0.020 -CBY plan-2 HN59 0.020 -CBY plan-3 C61 0.020 -CBY plan-3 C60 0.020 -CBY plan-3 N62 0.020 -CBY plan-3 O63 0.020 -CBY plan-3 HN6A 0.020 -CBY plan-3 HN62 0.020 -CBY plan-4 N62 0.020 -CBY plan-4 C61 0.020 -CBY plan-4 HN62 0.020 -CBY plan-4 HN6A 0.020 -CBY plan-5 C16 0.020 -CBY plan-5 C17 0.020 -CBY plan-5 N24 0.020 -CBY plan-5 C15 0.020 -CBY plan-6 C15 0.020 -CBY plan-6 C16 0.020 -CBY plan-6 C53 0.020 -CBY plan-6 C14 0.020 -CBY plan-7 C14 0.020 -CBY plan-7 C15 0.020 -CBY plan-7 C13 0.020 -CBY plan-7 N23 0.020 -CBY plan-8 C50 0.020 -CBY plan-8 C49 0.020 -CBY plan-8 N52 0.020 -CBY plan-8 O51 0.020 -CBY plan-8 HN5B 0.020 -CBY plan-8 HN52 0.020 -CBY plan-9 N52 0.020 -CBY plan-9 C50 0.020 -CBY plan-9 HN52 0.020 -CBY plan-9 HN5B 0.020 -CBY plan-10 C11 0.020 -CBY plan-10 C12 0.020 -CBY plan-10 N23 0.020 -CBY plan-10 C10 0.020 -CBY plan-10 H311 0.020 -CBY plan-11 C10 0.020 -CBY plan-11 C11 0.020 -CBY plan-11 C9 0.020 +CBY plan-1 C57 0.020 +CBY plan-1 C71 0.020 +CBY plan-1 HN59 0.020 +CBY plan-1 N59 0.020 +CBY plan-2 C56 0.020 +CBY plan-2 C57 0.020 +CBY plan-2 N59 0.020 +CBY plan-2 O58 0.020 +CBY plan-3 C60 0.020 +CBY plan-3 C61 0.020 +CBY plan-3 N62 0.020 +CBY plan-3 O63 0.020 +CBY plan-4 C61 0.020 +CBY plan-4 HN62 0.020 +CBY plan-4 HN6A 0.020 +CBY plan-4 N62 0.020 +CBY plan-5 C15 0.020 +CBY plan-5 C16 0.020 +CBY plan-5 C17 0.020 +CBY plan-5 N24 0.020 +CBY plan-6 C14 0.020 +CBY plan-6 C15 0.020 +CBY plan-6 C16 0.020 +CBY plan-6 C53 0.020 +CBY plan-7 C13 0.020 +CBY plan-7 C14 0.020 +CBY plan-7 C15 0.020 +CBY plan-7 N23 0.020 +CBY plan-8 C49 0.020 +CBY plan-8 C50 0.020 +CBY plan-8 N52 0.020 +CBY plan-8 O51 0.020 +CBY plan-9 C50 0.020 +CBY plan-9 HN52 0.020 +CBY plan-9 HN5B 0.020 +CBY plan-9 N52 0.020 +CBY plan-10 C10 0.020 +CBY plan-10 C11 0.020 +CBY plan-10 C12 0.020 +CBY plan-10 N23 0.020 +CBY plan-11 C10 0.020 +CBY plan-11 C11 0.020 +CBY plan-11 C9 0.020 CBY plan-11 H311 0.020 -CBY plan-12 C9 0.020 -CBY plan-12 C10 0.020 -CBY plan-12 C8 0.020 -CBY plan-12 N22 0.020 -CBY plan-12 H311 0.020 -CBY plan-13 C43 0.020 -CBY plan-13 C42 0.020 -CBY plan-13 N45 0.020 -CBY plan-13 O44 0.020 -CBY plan-13 HN4A 0.020 -CBY plan-13 HN45 0.020 -CBY plan-14 N45 0.020 -CBY plan-14 C43 0.020 +CBY plan-12 C10 0.020 +CBY plan-12 C8 0.020 +CBY plan-12 C9 0.020 +CBY plan-12 N22 0.020 +CBY plan-13 C42 0.020 +CBY plan-13 C43 0.020 +CBY plan-13 N45 0.020 +CBY plan-13 O44 0.020 +CBY plan-14 C43 0.020 CBY plan-14 HN45 0.020 CBY plan-14 HN4A 0.020 -CBY plan-15 C38 0.020 -CBY plan-15 C37 0.020 -CBY plan-15 N40 0.020 -CBY plan-15 O39 0.020 -CBY plan-15 HN4B 0.020 -CBY plan-15 HN40 0.020 -CBY plan-16 N40 0.020 -CBY plan-16 C38 0.020 +CBY plan-14 N45 0.020 +CBY plan-15 C37 0.020 +CBY plan-15 C38 0.020 +CBY plan-15 N40 0.020 +CBY plan-15 O39 0.020 +CBY plan-16 C38 0.020 CBY plan-16 HN40 0.020 CBY plan-16 HN4B 0.020 -CBY plan-17 C6 0.020 -CBY plan-17 C7 0.020 -CBY plan-17 N22 0.020 -CBY plan-17 C5 0.020 -CBY plan-18 C5 0.020 -CBY plan-18 C6 0.020 -CBY plan-18 C35 0.020 -CBY plan-18 C4 0.020 -CBY plan-19 C4 0.020 -CBY plan-19 C5 0.020 -CBY plan-19 C3 0.020 -CBY plan-19 N21 0.020 -CBY plan-20 C32 0.020 -CBY plan-20 C31 0.020 -CBY plan-20 N33 0.020 -CBY plan-20 O34 0.020 -CBY plan-20 HN3A 0.020 -CBY plan-20 HN33 0.020 -CBY plan-21 N33 0.020 -CBY plan-21 C32 0.020 +CBY plan-16 N40 0.020 +CBY plan-17 C5 0.020 +CBY plan-17 C6 0.020 +CBY plan-17 C7 0.020 +CBY plan-17 N22 0.020 +CBY plan-18 C35 0.020 +CBY plan-18 C4 0.020 +CBY plan-18 C5 0.020 +CBY plan-18 C6 0.020 +CBY plan-19 C3 0.020 +CBY plan-19 C4 0.020 +CBY plan-19 C5 0.020 +CBY plan-19 N21 0.020 +CBY plan-20 C31 0.020 +CBY plan-20 C32 0.020 +CBY plan-20 N33 0.020 +CBY plan-20 O34 0.020 +CBY plan-21 C32 0.020 CBY plan-21 HN33 0.020 CBY plan-21 HN3A 0.020 -CBY plan-22 C27 0.020 -CBY plan-22 C26 0.020 -CBY plan-22 O28 0.020 -CBY plan-22 N29 0.020 -CBY plan-22 HN2A 0.020 -CBY plan-22 HN29 0.020 -CBY plan-23 N29 0.020 -CBY plan-23 C27 0.020 +CBY plan-21 N33 0.020 +CBY plan-22 C26 0.020 +CBY plan-22 C27 0.020 +CBY plan-22 N29 0.020 +CBY plan-22 O28 0.020 +CBY plan-23 C27 0.020 CBY plan-23 HN29 0.020 CBY plan-23 HN2A 0.020 +CBY plan-23 N29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CBY ring-1 C17 NO +CBY ring-1 C18 NO +CBY ring-1 C19 NO +CBY ring-1 C16 NO +CBY ring-1 N24 NO +CBY ring-2 C14 NO +CBY ring-2 C13 NO +CBY ring-2 C12 NO +CBY ring-2 C11 NO +CBY ring-2 N23 NO +CBY ring-3 C9 NO +CBY ring-3 C8 NO +CBY ring-3 C7 NO +CBY ring-3 C6 NO +CBY ring-3 N22 NO +CBY ring-4 C4 NO +CBY ring-4 C3 NO +CBY ring-4 C2 NO +CBY ring-4 C1 NO +CBY ring-4 N21 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CBY acedrg 290 "dictionary generator" +CBY acedrg_database 12 "data source" +CBY rdkit 2019.09.1 "Chemoinformatics tool" +CBY servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CBY servalcat 0.4.62 'optimization tool' diff --git a/c/CCH.cif b/c/CCH.cif index 940fdbf86b..bb2396504b 100644 --- a/c/CCH.cif +++ b/c/CCH.cif @@ -7,89 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CCH CCH '[7-ETHENYL-12-FORMYL-3,8,13,17-TERTR' NON-POLYMER 71 43 . +CCH CCH "[7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON" NON-POLYMER 70 42 . data_comp_CCH + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CCH O2D O OC -0.500 0.000 0.000 0.000 -CCH CGD C C 0.000 0.928 -0.277 -0.791 -CCH O1D O OC -0.500 0.990 -1.203 -1.630 -CCH CBD C CH2 0.000 2.131 0.623 -0.758 -CCH HBD1 H H 0.000 2.132 1.192 -1.690 -CCH HBD2 H H 0.000 3.012 -0.021 -0.724 -CCH CAD C CH2 0.000 2.155 1.586 0.429 -CCH HAD1 H H 0.000 2.137 1.006 1.354 -CCH HAD2 H H 0.000 1.269 2.224 0.384 -CCH C3D C CR5 0.000 3.412 2.453 0.394 -CCH C4D C CR5 0.000 4.676 2.012 0.959 -CCH CHA C C1 0.000 4.981 0.790 1.494 -CCH HHA H H 0.000 4.259 -0.002 1.391 -CCH C2D C CR5 0.000 3.547 3.740 0.070 -CCH CMD C CH3 0.000 2.471 4.745 -0.391 -CCH HMD3 H H 0.000 2.287 5.455 0.377 -CCH HMD2 H H 0.000 2.802 5.255 -1.261 -CCH HMD1 H H 0.000 1.568 4.233 -0.612 -CCH C1D C CR5 0.000 4.887 4.139 0.442 -CCH ND N NT 0.000 5.585 3.044 0.888 -CCH CHD C C1 0.000 5.415 5.347 0.092 -CCH HHD H H 0.000 4.884 6.014 -0.565 -CCH C4C C CR5 0.000 6.645 5.688 0.603 -CCH NC N NT 0.000 7.437 4.986 1.482 -CCH FE FE FE 0.000 7.349 3.164 1.968 -CCH C3C C CR5 0.000 7.269 6.948 0.302 -CCH CAC C C1 0.000 6.701 7.904 -0.745 -CCH HAC H H 0.000 6.220 7.495 -1.617 -CCH CBC C C2 0.000 6.782 9.216 -0.613 -CCH HBC2 H H 0.000 6.370 9.860 -1.372 -CCH HBC1 H H 0.000 7.260 9.642 0.253 -CCH C2C C CR5 0.000 8.367 7.054 1.040 -CCH CMC C CH3 0.000 9.420 8.185 0.949 -CCH HMC3 H H 0.000 9.740 8.463 1.923 -CCH HMC2 H H 0.000 10.261 7.854 0.391 -CCH HMC1 H H 0.000 9.000 9.034 0.469 -CCH C1C C CR5 0.000 8.588 5.755 1.631 -CCH CHC C C1 0.000 9.696 5.413 2.376 -CCH HHC H H 0.000 10.514 6.112 2.419 -CCH C4B C CR5 0.000 9.817 4.230 3.070 -CCH NB N NR5 0.000 9.120 3.055 2.863 -CCH C3B C CR5 0.000 11.090 3.901 3.629 -CCH CAB C C1 0.000 12.151 4.985 3.798 -CCH HAB H H 0.000 12.243 5.784 3.081 -CCH OBB O O 0.000 12.889 4.925 4.762 -CCH C2B C CR5 0.000 11.078 2.613 3.971 -CCH CMB C CH3 0.000 12.208 1.791 4.620 -CCH HMB3 H H 0.000 11.838 1.279 5.473 -CCH HMB2 H H 0.000 12.583 1.081 3.925 -CCH HMB1 H H 0.000 12.998 2.435 4.918 -CCH C1B C CR5 0.000 9.844 2.062 3.448 -CCH CHB C C1 0.000 9.496 0.735 3.444 -CCH HHB H H 0.000 10.174 -0.045 3.749 -CCH C4A C CR5 0.000 8.204 0.476 3.015 -CCH NA N NR5 0.000 7.282 1.306 2.390 -CCH C3A C CR5 0.000 7.696 -0.864 3.037 -CCH CMA C CH3 0.000 8.399 -2.008 3.792 -CCH HMA3 H H 0.000 9.379 -2.145 3.407 -CCH HMA2 H H 0.000 8.461 -1.773 4.825 -CCH HMA1 H H 0.000 7.850 -2.909 3.673 -CCH C2A C CR5 0.000 6.507 -0.865 2.414 -CCH C1A C CR5 0.000 6.157 0.511 2.158 -CCH CAA C CH2 0.000 5.449 -1.982 2.318 -CCH HAA1 H H 0.000 4.489 -1.495 2.134 -CCH HAA2 H H 0.000 5.423 -2.480 3.289 -CCH CBA C CH2 0.000 5.720 -3.022 1.211 -CCH HBA1 H H 0.000 6.688 -3.471 1.447 -CCH HBA2 H H 0.000 5.799 -2.461 0.278 -CCH CGA C C 0.000 4.680 -4.112 1.061 -CCH O1A O OC -0.500 4.788 -5.126 1.785 -CCH O2A O OC -0.500 3.793 -3.902 0.204 +CCH FE FE FE FE 2.00 -5.570 57.092 20.956 +CCH NA NA N NRD5 -1 -6.370 56.114 22.631 +CCH NB NB N NRD5 0 -6.568 58.845 21.533 +CCH NC NC N NRD5 -1 -4.870 58.046 19.219 +CCH ND ND N NRD5 0 -4.642 55.310 20.343 +CCH C1A C1A C CR5 0 -6.244 54.793 22.913 +CCH CHA CHA C C1 0 -5.593 53.879 22.067 +CCH C4D C4D C CR5 0 -4.805 54.094 20.922 +CCH C1B C1B C CR5 0 -7.236 59.053 22.696 +CCH CHB CHB C C1 0 -7.346 58.066 23.693 +CCH C4A C4A C CR5 0 -7.027 56.695 23.669 +CCH C1C C1C C CR5 0 -5.166 59.303 18.816 +CCH CHC CHC C C1 0 -6.066 60.140 19.500 +CCH C4B C4B C CR5 0 -6.670 60.004 20.774 +CCH C1D C1D C CR5 0 -3.806 55.151 19.285 +CCH CHD CHD C C1 0 -3.430 56.212 18.441 +CCH C4C C4C C CR5 0 -3.940 57.532 18.323 +CCH C2A C2A C CR5 0 -6.825 54.542 24.143 +CCH CAA CAA C CH2 0 -6.898 53.210 24.847 +CCH C3A C3A C CR5 0 -7.320 55.729 24.604 +CCH CMA CMA C CH3 0 -8.037 55.909 25.918 +CCH CBA CBA C CH2 0 -5.695 52.911 25.738 +CCH CGA CGA C C 0 -5.782 51.591 26.500 +CCH O1A O1A O OC -1 -6.427 51.574 27.569 +CCH O2A O2A O O 0 -5.203 50.596 26.016 +CCH C2B C2B C CR5 0 -7.781 60.338 22.696 +CCH CMB CMB C CH3 0 -8.602 60.977 23.784 +CCH C3B C3B C CR5 0 -7.409 60.961 21.467 +CCH CAB CAB C C1 0 -7.750 62.301 21.019 +CCH OBB OBB O O 0 -8.495 63.087 21.568 +CCH C2C C2C C CR5 0 -4.439 59.613 17.668 +CCH CMC CMC C CH3 0 -4.462 60.924 16.930 +CCH C3C C3C C CR5 0 -3.631 58.487 17.355 +CCH CAC CAC C C1 0 -2.696 58.262 16.216 +CCH CBC CBC C C2 0 -2.604 58.776 15.009 +CCH C2D C2D C CR5 0 -3.448 53.826 19.193 +CCH CMD CMD C CH3 0 -2.547 53.196 18.161 +CCH C3D C3D C CR5 0 -4.070 53.161 20.214 +CCH CAD CAD C CH2 0 -3.965 51.688 20.519 +CCH CBD CBD C CH2 0 -2.849 51.331 21.496 +CCH CGD CGD C C 0 -2.821 49.865 21.920 +CCH O1D O1D O OC -1 -3.375 49.556 22.996 +CCH O2D O2D O O 0 -2.247 49.049 21.169 +CCH HHA HHA H H 0 -5.654 52.976 22.341 +CCH HHB HHB H H 0 -7.748 58.362 24.496 +CCH HHC HHC H H 0 -6.264 60.955 19.063 +CCH HHD HHD H H 0 -2.765 55.995 17.805 +CCH HAA1 HAA1 H H 0 -6.978 52.493 24.180 +CCH HAA2 HAA2 H H 0 -7.713 53.164 25.392 +CCH HMA1 HMA1 H H 0 -8.736 55.240 26.005 +CCH HMA2 HMA2 H H 0 -8.440 56.789 25.967 +CCH HMA3 HMA3 H H 0 -7.405 55.807 26.648 +CCH HBA1 HBA1 H H 0 -5.595 53.642 26.390 +CCH HBA2 HBA2 H H 0 -4.883 52.898 25.181 +CCH HMB1 HMB1 H H 0 -8.339 61.904 23.892 +CCH HMB2 HMB2 H H 0 -8.464 60.516 24.625 +CCH HMB3 HMB3 H H 0 -9.543 60.936 23.546 +CCH HAB HAB H H 0 -7.374 62.585 20.205 +CCH HMC1 HMC1 H H 0 -3.619 61.057 16.469 +CCH HMC2 HMC2 H H 0 -4.595 61.654 17.554 +CCH HMC3 HMC3 H H 0 -5.186 60.919 16.282 +CCH HAC HAC H H 0 -2.075 57.561 16.338 +CCH HBC1 HBC1 H H 0 -1.929 58.476 14.423 +CCH HBC2 HBC2 H H 0 -3.200 59.450 14.732 +CCH HMD1 HMD1 H H 0 -2.004 52.504 18.571 +CCH HMD2 HMD2 H H 0 -1.957 53.863 17.778 +CCH HMD3 HMD3 H H 0 -3.086 52.803 17.455 +CCH HAD1 HAD1 H H 0 -3.827 51.185 19.687 +CCH HAD2 HAD2 H H 0 -4.818 51.370 20.889 +CCH HBD1 HBD1 H H 0 -2.944 51.888 22.303 +CCH HBD2 HBD2 H H 0 -1.983 51.553 21.083 loop_ _chem_comp_tree.comp_id @@ -97,173 +99,249 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CCH O2D n/a CGD START -CCH CGD O2D CBD . -CCH O1D CGD . . -CCH CBD CGD CAD . -CCH HBD1 CBD . . -CCH HBD2 CBD . . -CCH CAD CBD C3D . -CCH HAD1 CAD . . -CCH HAD2 CAD . . -CCH C3D CAD C2D . -CCH C4D C3D CHA . -CCH CHA C4D HHA . -CCH HHA CHA . . -CCH C2D C3D C1D . -CCH CMD C2D HMD1 . -CCH HMD3 CMD . . -CCH HMD2 CMD . . -CCH HMD1 CMD . . -CCH C1D C2D CHD . -CCH ND C1D . . -CCH CHD C1D C4C . -CCH HHD CHD . . -CCH C4C CHD C3C . -CCH NC C4C FE . -CCH FE NC . . -CCH C3C C4C C2C . -CCH CAC C3C CBC . -CCH HAC CAC . . -CCH CBC CAC HBC1 . -CCH HBC2 CBC . . -CCH HBC1 CBC . . -CCH C2C C3C C1C . -CCH CMC C2C HMC1 . -CCH HMC3 CMC . . -CCH HMC2 CMC . . -CCH HMC1 CMC . . -CCH C1C C2C CHC . -CCH CHC C1C C4B . -CCH HHC CHC . . -CCH C4B CHC C3B . -CCH NB C4B . . -CCH C3B C4B C2B . -CCH CAB C3B OBB . -CCH HAB CAB . . -CCH OBB CAB . . -CCH C2B C3B C1B . -CCH CMB C2B HMB1 . -CCH HMB3 CMB . . -CCH HMB2 CMB . . -CCH HMB1 CMB . . -CCH C1B C2B CHB . -CCH CHB C1B C4A . -CCH HHB CHB . . -CCH C4A CHB C3A . -CCH NA C4A . . -CCH C3A C4A C2A . -CCH CMA C3A HMA1 . -CCH HMA3 CMA . . -CCH HMA2 CMA . . -CCH HMA1 CMA . . -CCH C2A C3A CAA . -CCH C1A C2A . . -CCH CAA C2A CBA . -CCH HAA1 CAA . . -CCH HAA2 CAA . . -CCH CBA CAA CGA . -CCH HBA1 CBA . . -CCH HBA2 CBA . . -CCH CGA CBA O2A . -CCH O1A CGA . . -CCH O2A CGA . END -CCH FE NA . ADD -CCH FE NB . ADD -CCH FE ND . ADD -CCH NA C1A . ADD -CCH NB C1B . ADD -CCH NC C1C . ADD -CCH ND C4D . ADD -CCH C1A CHA . ADD +CCH O2D n/a CGD START +CCH CGD O2D CBD . +CCH O1D CGD . . +CCH CBD CGD CAD . +CCH HBD1 CBD . . +CCH HBD2 CBD . . +CCH CAD CBD C3D . +CCH HAD1 CAD . . +CCH HAD2 CAD . . +CCH C3D CAD C2D . +CCH C4D C3D CHA . +CCH CHA C4D HHA . +CCH HHA CHA . . +CCH C2D C3D C1D . +CCH CMD C2D HMD1 . +CCH HMD3 CMD . . +CCH HMD2 CMD . . +CCH HMD1 CMD . . +CCH C1D C2D CHD . +CCH ND C1D . . +CCH CHD C1D C4C . +CCH HHD CHD . . +CCH C4C CHD C3C . +CCH NC C4C FE . +CCH FE NC . . +CCH C3C C4C C2C . +CCH CAC C3C CBC . +CCH HAC CAC . . +CCH CBC CAC HBC1 . +CCH HBC2 CBC . . +CCH HBC1 CBC . . +CCH C2C C3C C1C . +CCH CMC C2C HMC1 . +CCH HMC3 CMC . . +CCH HMC2 CMC . . +CCH HMC1 CMC . . +CCH C1C C2C CHC . +CCH CHC C1C C4B . +CCH HHC CHC . . +CCH C4B CHC C3B . +CCH NB C4B . . +CCH C3B C4B C2B . +CCH CAB C3B OBB . +CCH HAB CAB . . +CCH OBB CAB . . +CCH C2B C3B C1B . +CCH CMB C2B HMB1 . +CCH HMB3 CMB . . +CCH HMB2 CMB . . +CCH HMB1 CMB . . +CCH C1B C2B CHB . +CCH CHB C1B C4A . +CCH HHB CHB . . +CCH C4A CHB C3A . +CCH NA C4A . . +CCH C3A C4A C2A . +CCH CMA C3A HMA1 . +CCH HMA3 CMA . . +CCH HMA2 CMA . . +CCH HMA1 CMA . . +CCH C2A C3A CAA . +CCH C1A C2A . . +CCH CAA C2A CBA . +CCH HAA1 CAA . . +CCH HAA2 CAA . . +CCH CBA CAA CGA . +CCH HBA1 CBA . . +CCH HBA2 CBA . . +CCH CGA CBA O2A . +CCH O1A CGA . . +CCH O2A CGA . END +CCH FE NA . ADD +CCH FE NB . ADD +CCH FE ND . ADD +CCH NA C1A . ADD +CCH NB C1B . ADD +CCH NC C1C . ADD +CCH ND C4D . ADD +CCH C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CCH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +CCH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CCH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CCH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +CCH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH CHA C(C[5a]C[5a]N[5a])2(H) +CCH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +CCH CHB C(C[5a]C[5a]N[5a])2(H) +CCH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +CCH CHC C(C[5a]C[5a]N[5a])2(H) +CCH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH CHD C(C[5a]C[5a]N[5a])2(H) +CCH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CCH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CCH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +CCH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CCH CMA C(C[5a]C[5a]2)(H)3 +CCH CBA C(CC[5a]HH)(COO)(H)2 +CCH CGA C(CCHH)(O)2 +CCH O1A O(CCO) +CCH O2A O(CCO) +CCH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CCH CMB C(C[5a]C[5a]2)(H)3 +CCH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +CCH CAB C(C[5a]C[5a]2)(H)(O) +CCH OBB O(CC[5a]H) +CCH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CCH CMC C(C[5a]C[5a]2)(H)3 +CCH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CCH CAC C(C[5a]C[5a]2)(CHH)(H) +CCH CBC C(CC[5a]H)(H)2 +CCH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CCH CMD C(C[5a]C[5a]2)(H)3 +CCH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CCH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +CCH CBD C(CC[5a]HH)(COO)(H)2 +CCH CGD C(CCHH)(O)2 +CCH O1D O(CCO) +CCH O2D O(CCO) +CCH HHA H(CC[5a]2) +CCH HHB H(CC[5a]2) +CCH HHC H(CC[5a]2) +CCH HHD H(CC[5a]2) +CCH HAA1 H(CC[5a]CH) +CCH HAA2 H(CC[5a]CH) +CCH HMA1 H(CC[5a]HH) +CCH HMA2 H(CC[5a]HH) +CCH HMA3 H(CC[5a]HH) +CCH HBA1 H(CCCH) +CCH HBA2 H(CCCH) +CCH HMB1 H(CC[5a]HH) +CCH HMB2 H(CC[5a]HH) +CCH HMB3 H(CC[5a]HH) +CCH HAB H(CC[5a]O) +CCH HMC1 H(CC[5a]HH) +CCH HMC2 H(CC[5a]HH) +CCH HMC3 H(CC[5a]HH) +CCH HAC H(CC[5a]C) +CCH HBC1 H(CCH) +CCH HBC2 H(CCH) +CCH HMD1 H(CC[5a]HH) +CCH HMD2 H(CC[5a]HH) +CCH HMD3 H(CC[5a]HH) +CCH HAD1 H(CC[5a]CH) +CCH HAD2 H(CC[5a]CH) +CCH HBD1 H(CCCH) +CCH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CCH FE NA single 2.090 0.020 2.090 0.020 -CCH FE NB single 2.090 0.020 2.090 0.020 -CCH FE NC single 1.945 0.020 1.945 0.020 -CCH FE ND single 1.945 0.020 1.945 0.020 -CCH NA C1A single 1.337 0.020 1.337 0.020 -CCH NA C4A single 1.337 0.020 1.337 0.020 -CCH NB C1B double 1.337 0.020 1.337 0.020 -CCH NB C4B single 1.337 0.020 1.337 0.020 -CCH NC C1C single 1.455 0.020 1.455 0.020 -CCH NC C4C single 1.455 0.020 1.455 0.020 -CCH ND C4D double 1.455 0.020 1.455 0.020 -CCH ND C1D single 1.455 0.020 1.455 0.020 -CCH C1A CHA double 1.483 0.020 1.483 0.020 -CCH C1A C2A single 1.490 0.020 1.490 0.020 -CCH CHA C4D single 1.483 0.020 1.483 0.020 -CCH HHA CHA single 1.082 0.013 0.975 0.010 -CCH C4D C3D single 1.490 0.020 1.490 0.020 -CCH CHB C1B single 1.483 0.020 1.483 0.020 -CCH C1B C2B single 1.490 0.020 1.490 0.020 -CCH C4A CHB double 1.483 0.020 1.483 0.020 -CCH HHB CHB single 1.082 0.013 0.975 0.010 -CCH C3A C4A single 1.490 0.020 1.490 0.020 -CCH CHC C1C single 1.483 0.020 1.483 0.020 -CCH C1C C2C double 1.490 0.020 1.490 0.020 -CCH C4B CHC double 1.483 0.020 1.483 0.020 -CCH HHC CHC single 1.082 0.013 0.975 0.010 -CCH C3B C4B single 1.490 0.020 1.490 0.020 -CCH CHD C1D double 1.483 0.020 1.483 0.020 -CCH C1D C2D single 1.490 0.020 1.490 0.020 -CCH C4C CHD single 1.483 0.020 1.483 0.020 -CCH HHD CHD single 1.082 0.013 0.975 0.010 -CCH C3C C4C double 1.490 0.020 1.490 0.020 -CCH CAA C2A single 1.510 0.020 1.510 0.020 -CCH C2A C3A double 1.490 0.020 1.490 0.020 -CCH CBA CAA single 1.524 0.020 1.524 0.020 -CCH HAA1 CAA single 1.089 0.010 0.989 0.005 -CCH HAA2 CAA single 1.089 0.010 0.989 0.005 -CCH CMA C3A single 1.506 0.020 1.506 0.020 -CCH HMA1 CMA single 1.089 0.010 0.989 0.005 -CCH HMA2 CMA single 1.089 0.010 0.989 0.005 -CCH HMA3 CMA single 1.089 0.010 0.989 0.005 -CCH CGA CBA single 1.510 0.020 1.510 0.020 -CCH HBA1 CBA single 1.089 0.010 0.989 0.005 -CCH HBA2 CBA single 1.089 0.010 0.989 0.005 -CCH O1A CGA deloc 1.250 0.020 1.250 0.020 -CCH O2A CGA deloc 1.250 0.020 1.250 0.020 -CCH CMB C2B single 1.506 0.020 1.506 0.020 -CCH C2B C3B double 1.490 0.020 1.490 0.020 -CCH HMB1 CMB single 1.089 0.010 0.989 0.005 -CCH HMB2 CMB single 1.089 0.010 0.989 0.005 -CCH HMB3 CMB single 1.089 0.010 0.989 0.005 -CCH CAB C3B single 1.483 0.020 1.483 0.020 -CCH OBB CAB double 1.220 0.020 1.220 0.020 -CCH HAB CAB single 1.082 0.013 0.975 0.010 -CCH CMC C2C single 1.506 0.020 1.506 0.020 -CCH C2C C3C single 1.490 0.020 1.490 0.020 -CCH HMC1 CMC single 1.089 0.010 0.989 0.005 -CCH HMC2 CMC single 1.089 0.010 0.989 0.005 -CCH HMC3 CMC single 1.089 0.010 0.989 0.005 -CCH CAC C3C single 1.483 0.020 1.483 0.020 -CCH CBC CAC double 1.320 0.020 1.320 0.020 -CCH HAC CAC single 1.082 0.013 0.975 0.010 -CCH HBC1 CBC single 1.082 0.013 0.975 0.010 -CCH HBC2 CBC single 1.082 0.013 0.975 0.010 -CCH CMD C2D single 1.506 0.020 1.506 0.020 -CCH C2D C3D double 1.490 0.020 1.490 0.020 -CCH HMD1 CMD single 1.089 0.010 0.989 0.005 -CCH HMD2 CMD single 1.089 0.010 0.989 0.005 -CCH HMD3 CMD single 1.089 0.010 0.989 0.005 -CCH C3D CAD single 1.510 0.020 1.510 0.020 -CCH CAD CBD single 1.524 0.020 1.524 0.020 -CCH HAD1 CAD single 1.089 0.010 0.989 0.005 -CCH HAD2 CAD single 1.089 0.010 0.989 0.005 -CCH CBD CGD single 1.510 0.020 1.510 0.020 -CCH HBD1 CBD single 1.089 0.010 0.989 0.005 -CCH HBD2 CBD single 1.089 0.010 0.989 0.005 -CCH O1D CGD deloc 1.250 0.020 1.250 0.020 -CCH CGD O2D deloc 1.250 0.020 1.250 0.020 +CCH FE NA SING n 2.04 0.09 2.04 0.09 +CCH FE NB SING n 2.04 0.09 2.04 0.09 +CCH FE NC SING n 2.04 0.09 2.04 0.09 +CCH FE ND SING n 2.04 0.09 2.04 0.09 +CCH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +CCH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +CCH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +CCH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CCH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +CCH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +CCH ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +CCH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +CCH C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +CCH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +CCH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +CCH C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +CCH C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +CCH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +CCH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +CCH C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +CCH C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +CCH C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +CCH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +CCH C4B C3B SINGLE y 1.388 0.0111 1.388 0.0111 +CCH C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +CCH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +CCH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +CCH C4C C3C DOUBLE y 1.388 0.0111 1.388 0.0111 +CCH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +CCH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +CCH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +CCH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +CCH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +CCH CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +CCH CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +CCH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CCH C2B C3B DOUBLE y 1.413 0.0200 1.413 0.0200 +CCH C3B CAB SINGLE n 1.443 0.0123 1.443 0.0123 +CCH CAB OBB DOUBLE n 1.213 0.0100 1.213 0.0100 +CCH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +CCH C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +CCH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +CCH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +CCH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +CCH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +CCH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +CCH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +CCH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +CCH CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +CCH CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +CCH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +CCH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +CCH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +CCH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +CCH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +CCH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +CCH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +CCH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +CCH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CAB HAB SINGLE n 1.085 0.0150 0.944 0.0188 +CCH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +CCH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +CCH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +CCH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +CCH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +CCH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +CCH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +CCH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -272,147 +350,139 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CCH O2D CGD O1D 123.000 3.000 -CCH O2D CGD CBD 118.500 3.000 -CCH O1D CGD CBD 118.500 3.000 -CCH CGD CBD HBD1 109.470 3.000 -CCH CGD CBD HBD2 109.470 3.000 -CCH CGD CBD CAD 109.470 3.000 -CCH HBD1 CBD HBD2 107.900 3.000 -CCH HBD1 CBD CAD 109.470 3.000 -CCH HBD2 CBD CAD 109.470 3.000 -CCH CBD CAD HAD1 109.470 3.000 -CCH CBD CAD HAD2 109.470 3.000 -CCH CBD CAD C3D 109.470 3.000 -CCH HAD1 CAD HAD2 107.900 3.000 -CCH HAD1 CAD C3D 109.470 3.000 -CCH HAD2 CAD C3D 109.470 3.000 -CCH CAD C3D C4D 126.000 3.000 -CCH CAD C3D C2D 126.000 3.000 -CCH C4D C3D C2D 108.000 3.000 -CCH C3D C4D CHA 117.000 3.000 -CCH C3D C4D ND 108.000 3.000 -CCH CHA C4D ND 108.000 3.000 -CCH C4D CHA HHA 120.000 3.000 -CCH C4D CHA C1A 120.000 3.000 -CCH HHA CHA C1A 120.000 3.000 -CCH C3D C2D CMD 126.000 3.000 -CCH C3D C2D C1D 108.000 3.000 -CCH CMD C2D C1D 126.000 3.000 -CCH C2D CMD HMD3 109.470 3.000 -CCH C2D CMD HMD2 109.470 3.000 -CCH C2D CMD HMD1 109.470 3.000 -CCH HMD3 CMD HMD2 109.470 3.000 -CCH HMD3 CMD HMD1 109.470 3.000 -CCH HMD2 CMD HMD1 109.470 3.000 -CCH C2D C1D ND 108.000 3.000 -CCH C2D C1D CHD 117.000 3.000 -CCH ND C1D CHD 108.000 3.000 -CCH C1D ND FE 109.500 3.000 -CCH C1D ND C4D 109.500 3.000 -CCH FE ND C4D 109.500 3.000 -CCH C1D CHD HHD 120.000 3.000 -CCH C1D CHD C4C 120.000 3.000 -CCH HHD CHD C4C 120.000 3.000 -CCH CHD C4C NC 108.000 3.000 -CCH CHD C4C C3C 117.000 3.000 -CCH NC C4C C3C 108.000 3.000 -CCH C4C NC FE 109.500 3.000 -CCH C4C NC C1C 109.500 3.000 -CCH FE NC C1C 109.500 3.000 -CCH NC FE NA 180.000 3.000 -CCH NC FE NB 90.000 3.000 -CCH NC FE ND 90.000 3.000 -CCH NA FE NB 90.000 3.000 -CCH NA FE ND 90.000 3.000 -CCH NB FE ND 180.000 3.000 -CCH C4C C3C CAC 117.000 3.000 -CCH C4C C3C C2C 108.000 3.000 -CCH CAC C3C C2C 117.000 3.000 -CCH C3C CAC HAC 120.000 3.000 -CCH C3C CAC CBC 120.000 3.000 -CCH HAC CAC CBC 120.000 3.000 -CCH CAC CBC HBC2 120.000 3.000 -CCH CAC CBC HBC1 120.000 3.000 -CCH HBC2 CBC HBC1 120.000 3.000 -CCH C3C C2C CMC 126.000 3.000 -CCH C3C C2C C1C 108.000 3.000 -CCH CMC C2C C1C 126.000 3.000 -CCH C2C CMC HMC3 109.470 3.000 -CCH C2C CMC HMC2 109.470 3.000 -CCH C2C CMC HMC1 109.470 3.000 -CCH HMC3 CMC HMC2 109.470 3.000 -CCH HMC3 CMC HMC1 109.470 3.000 -CCH HMC2 CMC HMC1 109.470 3.000 -CCH C2C C1C CHC 117.000 3.000 -CCH C2C C1C NC 108.000 3.000 -CCH CHC C1C NC 108.000 3.000 -CCH C1C CHC HHC 120.000 3.000 -CCH C1C CHC C4B 120.000 3.000 -CCH HHC CHC C4B 120.000 3.000 -CCH CHC C4B NB 108.000 3.000 -CCH CHC C4B C3B 117.000 3.000 -CCH NB C4B C3B 108.000 3.000 -CCH C4B NB FE 126.000 3.000 -CCH C4B NB C1B 108.000 3.000 -CCH FE NB C1B 126.000 3.000 -CCH C4B C3B CAB 117.000 3.000 -CCH C4B C3B C2B 108.000 3.000 -CCH CAB C3B C2B 117.000 3.000 -CCH C3B CAB HAB 120.000 3.000 -CCH C3B CAB OBB 120.000 3.000 -CCH HAB CAB OBB 123.000 3.000 -CCH C3B C2B CMB 126.000 3.000 -CCH C3B C2B C1B 108.000 3.000 -CCH CMB C2B C1B 126.000 3.000 -CCH C2B CMB HMB3 109.470 3.000 -CCH C2B CMB HMB2 109.470 3.000 -CCH C2B CMB HMB1 109.470 3.000 -CCH HMB3 CMB HMB2 109.470 3.000 -CCH HMB3 CMB HMB1 109.470 3.000 -CCH HMB2 CMB HMB1 109.470 3.000 -CCH C2B C1B CHB 117.000 3.000 -CCH C2B C1B NB 108.000 3.000 -CCH CHB C1B NB 108.000 3.000 -CCH C1B CHB HHB 120.000 3.000 -CCH C1B CHB C4A 120.000 3.000 -CCH HHB CHB C4A 120.000 3.000 -CCH CHB C4A NA 108.000 3.000 -CCH CHB C4A C3A 117.000 3.000 -CCH NA C4A C3A 108.000 3.000 -CCH C4A NA FE 126.000 3.000 -CCH C4A NA C1A 108.000 3.000 -CCH FE NA C1A 126.000 3.000 -CCH C4A C3A CMA 126.000 3.000 -CCH C4A C3A C2A 108.000 3.000 -CCH CMA C3A C2A 126.000 3.000 -CCH C3A CMA HMA3 109.470 3.000 -CCH C3A CMA HMA2 109.470 3.000 -CCH C3A CMA HMA1 109.470 3.000 -CCH HMA3 CMA HMA2 109.470 3.000 -CCH HMA3 CMA HMA1 109.470 3.000 -CCH HMA2 CMA HMA1 109.470 3.000 -CCH C3A C2A C1A 108.000 3.000 -CCH C3A C2A CAA 126.000 3.000 -CCH C1A C2A CAA 126.000 3.000 -CCH C2A C1A NA 108.000 3.000 -CCH C2A C1A CHA 117.000 3.000 -CCH NA C1A CHA 108.000 3.000 -CCH C2A CAA HAA1 109.470 3.000 -CCH C2A CAA HAA2 109.470 3.000 -CCH C2A CAA CBA 109.470 3.000 -CCH HAA1 CAA HAA2 107.900 3.000 -CCH HAA1 CAA CBA 109.470 3.000 -CCH HAA2 CAA CBA 109.470 3.000 -CCH CAA CBA HBA1 109.470 3.000 -CCH CAA CBA HBA2 109.470 3.000 -CCH CAA CBA CGA 109.470 3.000 -CCH HBA1 CBA HBA2 107.900 3.000 -CCH HBA1 CBA CGA 109.470 3.000 -CCH HBA2 CBA CGA 109.470 3.000 -CCH CBA CGA O1A 118.500 3.000 -CCH CBA CGA O2A 118.500 3.000 -CCH O1A CGA O2A 123.000 3.000 +CCH C1A NA C4A 105.249 3.00 +CCH C1B NB C4B 105.796 3.00 +CCH C1C NC C4C 105.796 3.00 +CCH C4D ND C1D 105.249 3.00 +CCH NA C1A CHA 122.751 3.00 +CCH NA C1A C2A 108.743 1.50 +CCH CHA C1A C2A 128.506 3.00 +CCH C1A CHA C4D 124.237 3.00 +CCH C1A CHA HHA 117.882 3.00 +CCH C4D CHA HHA 117.882 3.00 +CCH ND C4D CHA 122.751 3.00 +CCH ND C4D C3D 108.743 1.50 +CCH CHA C4D C3D 128.506 3.00 +CCH NB C1B CHB 122.477 3.00 +CCH NB C1B C2B 109.291 1.50 +CCH CHB C1B C2B 128.232 3.00 +CCH C1B CHB C4A 124.237 3.00 +CCH C1B CHB HHB 117.882 3.00 +CCH C4A CHB HHB 117.882 3.00 +CCH NA C4A CHB 122.751 3.00 +CCH NA C4A C3A 108.743 1.50 +CCH CHB C4A C3A 128.506 3.00 +CCH NC C1C CHC 122.477 3.00 +CCH NC C1C C2C 109.291 1.50 +CCH CHC C1C C2C 128.232 3.00 +CCH C1C CHC C4B 124.237 3.00 +CCH C1C CHC HHC 117.882 3.00 +CCH C4B CHC HHC 117.882 3.00 +CCH NB C4B CHC 121.757 3.00 +CCH NB C4B C3B 109.294 2.29 +CCH CHC C4B C3B 128.949 3.00 +CCH ND C1D CHD 122.751 3.00 +CCH ND C1D C2D 108.743 1.50 +CCH CHD C1D C2D 128.506 3.00 +CCH C1D CHD C4C 124.237 3.00 +CCH C1D CHD HHD 117.882 3.00 +CCH C4C CHD HHD 117.882 3.00 +CCH NC C4C CHD 121.757 3.00 +CCH NC C4C C3C 109.294 2.29 +CCH CHD C4C C3C 128.949 3.00 +CCH C1A C2A CAA 125.377 3.00 +CCH C1A C2A C3A 108.632 3.00 +CCH CAA C2A C3A 125.990 1.50 +CCH C2A CAA CBA 113.932 3.00 +CCH C2A CAA HAA1 109.001 1.50 +CCH C2A CAA HAA2 109.001 1.50 +CCH CBA CAA HAA1 108.631 1.50 +CCH CBA CAA HAA2 108.631 1.50 +CCH HAA1 CAA HAA2 107.419 2.31 +CCH C4A C3A C2A 108.632 3.00 +CCH C4A C3A CMA 126.624 1.50 +CCH C2A C3A CMA 124.744 3.00 +CCH C3A CMA HMA1 109.572 1.50 +CCH C3A CMA HMA2 109.572 1.50 +CCH C3A CMA HMA3 109.572 1.50 +CCH HMA1 CMA HMA2 109.322 1.87 +CCH HMA1 CMA HMA3 109.322 1.87 +CCH HMA2 CMA HMA3 109.322 1.87 +CCH CAA CBA CGA 114.716 3.00 +CCH CAA CBA HBA1 108.790 1.50 +CCH CAA CBA HBA2 108.790 1.50 +CCH CGA CBA HBA1 108.586 1.50 +CCH CGA CBA HBA2 108.586 1.50 +CCH HBA1 CBA HBA2 107.505 1.50 +CCH CBA CGA O1A 117.968 3.00 +CCH CBA CGA O2A 117.968 3.00 +CCH O1A CGA O2A 124.063 1.82 +CCH C1B C2B CMB 126.778 1.50 +CCH C1B C2B C3B 108.186 3.00 +CCH CMB C2B C3B 125.036 3.00 +CCH C2B CMB HMB1 109.572 1.50 +CCH C2B CMB HMB2 109.572 1.50 +CCH C2B CMB HMB3 109.572 1.50 +CCH HMB1 CMB HMB2 109.322 1.87 +CCH HMB1 CMB HMB3 109.322 1.87 +CCH HMB2 CMB HMB3 109.322 1.87 +CCH C4B C3B C2B 107.432 3.00 +CCH C4B C3B CAB 128.419 3.00 +CCH C2B C3B CAB 124.148 3.00 +CCH C3B CAB OBB 125.241 2.01 +CCH C3B CAB HAB 117.196 1.50 +CCH OBB CAB HAB 117.560 1.50 +CCH C1C C2C CMC 126.778 1.50 +CCH C1C C2C C3C 108.186 3.00 +CCH CMC C2C C3C 125.036 3.00 +CCH C2C CMC HMC1 109.572 1.50 +CCH C2C CMC HMC2 109.572 1.50 +CCH C2C CMC HMC3 109.572 1.50 +CCH HMC1 CMC HMC2 109.322 1.87 +CCH HMC1 CMC HMC3 109.322 1.87 +CCH HMC2 CMC HMC3 109.322 1.87 +CCH C4C C3C C2C 107.432 3.00 +CCH C4C C3C CAC 126.798 3.00 +CCH C2C C3C CAC 125.770 3.00 +CCH C3C CAC CBC 127.109 3.00 +CCH C3C CAC HAC 116.019 1.61 +CCH CBC CAC HAC 116.872 2.59 +CCH CAC CBC HBC1 119.970 1.50 +CCH CAC CBC HBC2 119.970 1.50 +CCH HBC1 CBC HBC2 120.061 1.50 +CCH C1D C2D CMD 126.624 1.50 +CCH C1D C2D C3D 108.632 3.00 +CCH CMD C2D C3D 124.744 3.00 +CCH C2D CMD HMD1 109.572 1.50 +CCH C2D CMD HMD2 109.572 1.50 +CCH C2D CMD HMD3 109.572 1.50 +CCH HMD1 CMD HMD2 109.322 1.87 +CCH HMD1 CMD HMD3 109.322 1.87 +CCH HMD2 CMD HMD3 109.322 1.87 +CCH C4D C3D C2D 108.632 3.00 +CCH C4D C3D CAD 125.377 3.00 +CCH C2D C3D CAD 125.990 1.50 +CCH C3D CAD CBD 113.932 3.00 +CCH C3D CAD HAD1 109.001 1.50 +CCH C3D CAD HAD2 109.001 1.50 +CCH CBD CAD HAD1 108.631 1.50 +CCH CBD CAD HAD2 108.631 1.50 +CCH HAD1 CAD HAD2 107.419 2.31 +CCH CAD CBD CGD 114.716 3.00 +CCH CAD CBD HBD1 108.790 1.50 +CCH CAD CBD HBD2 108.790 1.50 +CCH CGD CBD HBD1 108.586 1.50 +CCH CGD CBD HBD2 108.586 1.50 +CCH HBD1 CBD HBD2 107.505 1.50 +CCH CBD CGD O1D 117.968 3.00 +CCH CBD CGD O2D 117.968 3.00 +CCH O1D CGD O2D 124.063 1.82 +CCH NC FE NA 180.0 5.0 +CCH NC FE ND 90.0 5.0 +CCH NC FE NB 90.0 5.0 +CCH NA FE ND 90.0 5.0 +CCH NA FE NB 90.0 5.0 +CCH ND FE NB 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -424,148 +494,188 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CCH var_1 O2D CGD CBD CAD 11.239 20.000 3 -CCH var_2 CGD CBD CAD C3D 179.529 20.000 3 -CCH var_3 CBD CAD C3D C2D 105.772 20.000 2 -CCH CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -CCH var_4 C3D C4D CHA C1A 180.000 20.000 1 -CCH CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -CCH var_5 C3D C2D CMD HMD1 -11.047 20.000 1 -CCH CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -CCH CONST_4 C2D C1D ND FE -150.000 0.000 0 -CCH CONST_5 C1D ND C4D C3D 0.000 0.000 0 -CCH var_6 C2D C1D CHD C4C 180.000 20.000 1 -CCH var_7 C1D CHD C4C C3C 180.000 20.000 1 -CCH var_8 CHD C4C NC FE 30.000 20.000 1 -CCH CONST_6 C4C NC C1C C2C 0.000 0.000 0 -CCH var_9 C1C NC FE NB 0.000 20.000 1 -CCH var_10 C4A NA FE NB 0.000 20.000 1 -CCH var_11 C4B NB FE NC 0.000 20.000 1 -CCH var_12 C1D ND FE NC 0.000 20.000 1 -CCH CONST_7 CHD C4C C3C C2C 180.000 0.000 0 -CCH var_13 C4C C3C CAC CBC 145.834 20.000 1 -CCH CONST_8 C3C CAC CBC HBC1 -0.030 0.000 0 -CCH CONST_9 C4C C3C C2C C1C 0.000 0.000 0 -CCH var_14 C3C C2C CMC HMC1 19.639 20.000 1 -CCH CONST_10 C3C C2C C1C CHC 180.000 0.000 0 -CCH var_15 C2C C1C CHC C4B 180.000 20.000 1 -CCH var_16 C1C CHC C4B C3B 180.000 20.000 1 -CCH CONST_11 CHC C4B NB FE -30.000 0.000 0 -CCH CONST_12 C4B NB C1B C2B 0.000 0.000 0 -CCH CONST_13 CHC C4B C3B C2B 180.000 0.000 0 -CCH var_17 C4B C3B CAB OBB 145.171 20.000 1 -CCH CONST_14 C4B C3B C2B C1B 0.000 0.000 0 -CCH var_18 C3B C2B CMB HMB1 8.997 20.000 1 -CCH CONST_15 C3B C2B C1B CHB 180.000 0.000 0 -CCH var_19 C2B C1B CHB C4A 180.000 20.000 1 -CCH var_20 C1B CHB C4A C3A 180.000 20.000 1 -CCH CONST_16 CHB C4A NA FE 0.000 0.000 0 -CCH CONST_17 C4A NA C1A C2A 0.000 0.000 0 -CCH CONST_18 CHB C4A C3A C2A 180.000 0.000 0 -CCH var_21 C4A C3A CMA HMA1 179.969 20.000 1 -CCH CONST_19 C4A C3A C2A CAA 180.000 0.000 0 -CCH CONST_20 C3A C2A C1A NA 0.000 0.000 0 -CCH var_22 C2A C1A CHA C4D 180.000 20.000 1 -CCH var_23 C3A C2A CAA CBA -82.988 20.000 2 -CCH var_24 C2A CAA CBA CGA -178.277 20.000 3 -CCH var_25 CAA CBA CGA O2A 94.548 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CCH chir_01 NC FE C1C C4C negativ -CCH chir_02 ND FE C4D C1D negativ -CCH chir_03 FE NC NA NB cross2 +CCH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +CCH const_57 C3A C4A NA C1A 0.000 0.0 1 +CCH sp2_sp2_81 C2C C1C CHC C4B 180.000 5.0 2 +CCH sp2_sp2_84 NC C1C CHC HHC 180.000 5.0 2 +CCH const_31 NC C1C C2C C3C 0.000 0.0 1 +CCH const_34 CHC C1C C2C CMC 0.000 0.0 1 +CCH sp2_sp2_85 C3B C4B CHC C1C 180.000 5.0 2 +CCH sp2_sp2_88 NB C4B CHC HHC 180.000 5.0 2 +CCH const_25 C2B C3B C4B NB 0.000 0.0 1 +CCH const_28 CAB C3B C4B CHC 0.000 0.0 1 +CCH sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 +CCH sp2_sp2_92 ND C1D CHD HHD 180.000 5.0 2 +CCH const_53 ND C1D C2D C3D 0.000 0.0 1 +CCH const_56 CHD C1D C2D CMD 0.000 0.0 1 +CCH sp2_sp2_93 C3C C4C CHD C1D 180.000 5.0 2 +CCH sp2_sp2_96 NC C4C CHD HHD 180.000 5.0 2 +CCH const_39 C2C C3C C4C NC 0.000 0.0 1 +CCH const_42 CAC C3C C4C CHD 0.000 0.0 1 +CCH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +CCH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +CCH const_10 CAA C2A C3A CMA 0.000 0.0 1 +CCH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CCH sp2_sp3_7 C4A C3A CMA HMA1 150.000 20.0 6 +CCH const_59 C3B C4B NB C1B 0.000 0.0 1 +CCH const_15 C2B C1B NB C4B 0.000 0.0 1 +CCH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +CCH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +CCH const_21 C1B C2B C3B C4B 0.000 0.0 1 +CCH const_24 CMB C2B C3B CAB 0.000 0.0 1 +CCH sp2_sp2_97 C4B C3B CAB OBB 180.000 5.0 2 +CCH sp2_sp2_100 C2B C3B CAB HAB 180.000 5.0 2 +CCH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +CCH const_35 C1C C2C C3C C4C 0.000 0.0 1 +CCH const_38 CMC C2C C3C CAC 0.000 0.0 1 +CCH const_29 C2C C1C NC C4C 0.000 0.0 1 +CCH const_61 C3C C4C NC C1C 0.000 0.0 1 +CCH sp2_sp2_101 C4C C3C CAC CBC 180.000 5.0 2 +CCH sp2_sp2_104 C2C C3C CAC HAC 180.000 5.0 2 +CCH sp2_sp2_105 C3C CAC CBC HBC1 180.000 5.0 2 +CCH sp2_sp2_108 HAC CAC CBC HBC2 180.000 5.0 2 +CCH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +CCH const_49 C1D C2D C3D C4D 0.000 0.0 1 +CCH const_52 CMD C2D C3D CAD 0.000 0.0 1 +CCH sp2_sp3_38 C4D C3D CAD CBD -90.000 20.0 6 +CCH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +CCH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +CCH const_63 C2D C1D ND C4D 0.000 0.0 1 +CCH const_43 C3D C4D ND C1D 0.000 0.0 1 +CCH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +CCH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +CCH sp2_sp2_65 C2A C1A CHA C4D 180.000 5.0 2 +CCH sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 +CCH sp2_sp2_69 C3D C4D CHA C1A 180.000 5.0 2 +CCH sp2_sp2_72 ND C4D CHA HHA 180.000 5.0 2 +CCH const_45 C2D C3D C4D ND 0.000 0.0 1 +CCH const_48 CAD C3D C4D CHA 0.000 0.0 1 +CCH const_17 NB C1B C2B C3B 0.000 0.0 1 +CCH const_20 CHB C1B C2B CMB 0.000 0.0 1 +CCH sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 +CCH sp2_sp2_76 NB C1B CHB HHB 180.000 5.0 2 +CCH sp2_sp2_77 C3A C4A CHB C1B 180.000 5.0 2 +CCH sp2_sp2_80 NA C4A CHB HHB 180.000 5.0 2 +CCH const_11 C2A C3A C4A NA 0.000 0.0 1 +CCH const_14 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CCH plan-1 NA 0.020 -CCH plan-1 FE 0.020 -CCH plan-1 C1A 0.020 -CCH plan-1 C4A 0.020 -CCH plan-1 C2A 0.020 -CCH plan-1 C3A 0.020 -CCH plan-1 CHA 0.020 -CCH plan-1 CHB 0.020 -CCH plan-1 CAA 0.020 -CCH plan-1 CMA 0.020 -CCH plan-1 HHA 0.020 -CCH plan-1 HHB 0.020 -CCH plan-2 NB 0.020 -CCH plan-2 FE 0.020 -CCH plan-2 C1B 0.020 -CCH plan-2 C4B 0.020 -CCH plan-2 C2B 0.020 -CCH plan-2 C3B 0.020 -CCH plan-2 CHB 0.020 -CCH plan-2 CHC 0.020 -CCH plan-2 CMB 0.020 -CCH plan-2 CAB 0.020 -CCH plan-2 HHB 0.020 -CCH plan-2 HHC 0.020 -CCH plan-2 HAB 0.020 -CCH plan-3 CHA 0.020 -CCH plan-3 C1A 0.020 -CCH plan-3 C4D 0.020 -CCH plan-3 HHA 0.020 -CCH plan-4 C4D 0.020 -CCH plan-4 ND 0.020 -CCH plan-4 CHA 0.020 -CCH plan-4 C3D 0.020 -CCH plan-4 C1D 0.020 -CCH plan-4 C2D 0.020 -CCH plan-4 CHD 0.020 -CCH plan-4 CMD 0.020 -CCH plan-4 CAD 0.020 -CCH plan-4 HHA 0.020 -CCH plan-4 HHD 0.020 -CCH plan-5 CHB 0.020 -CCH plan-5 C1B 0.020 -CCH plan-5 C4A 0.020 -CCH plan-5 HHB 0.020 -CCH plan-6 C1C 0.020 -CCH plan-6 NC 0.020 -CCH plan-6 CHC 0.020 -CCH plan-6 C2C 0.020 -CCH plan-6 C4C 0.020 -CCH plan-6 C3C 0.020 -CCH plan-6 CHD 0.020 -CCH plan-6 CMC 0.020 -CCH plan-6 CAC 0.020 -CCH plan-6 HHC 0.020 -CCH plan-6 HHD 0.020 -CCH plan-6 HAC 0.020 -CCH plan-7 CHC 0.020 -CCH plan-7 C1C 0.020 -CCH plan-7 C4B 0.020 -CCH plan-7 HHC 0.020 -CCH plan-8 CHD 0.020 -CCH plan-8 C1D 0.020 -CCH plan-8 C4C 0.020 -CCH plan-8 HHD 0.020 -CCH plan-9 CGA 0.020 -CCH plan-9 CBA 0.020 -CCH plan-9 O1A 0.020 -CCH plan-9 O2A 0.020 -CCH plan-10 CAB 0.020 -CCH plan-10 C3B 0.020 -CCH plan-10 OBB 0.020 -CCH plan-10 HAB 0.020 -CCH plan-11 CAC 0.020 -CCH plan-11 C3C 0.020 -CCH plan-11 CBC 0.020 -CCH plan-11 HAC 0.020 -CCH plan-11 HBC1 0.020 -CCH plan-11 HBC2 0.020 -CCH plan-12 CGD 0.020 -CCH plan-12 CBD 0.020 -CCH plan-12 O1D 0.020 -CCH plan-12 O2D 0.020 +CCH plan-1 C1A 0.020 +CCH plan-1 C2A 0.020 +CCH plan-1 C3A 0.020 +CCH plan-1 C4A 0.020 +CCH plan-1 CAA 0.020 +CCH plan-1 CHA 0.020 +CCH plan-1 CHB 0.020 +CCH plan-1 CMA 0.020 +CCH plan-1 NA 0.020 +CCH plan-2 C1C 0.020 +CCH plan-2 C2C 0.020 +CCH plan-2 C3C 0.020 +CCH plan-2 C4C 0.020 +CCH plan-2 CAC 0.020 +CCH plan-2 CHC 0.020 +CCH plan-2 CHD 0.020 +CCH plan-2 CMC 0.020 +CCH plan-2 NC 0.020 +CCH plan-3 C1B 0.020 +CCH plan-3 C2B 0.020 +CCH plan-3 C3B 0.020 +CCH plan-3 C4B 0.020 +CCH plan-3 CAB 0.020 +CCH plan-3 CHB 0.020 +CCH plan-3 CHC 0.020 +CCH plan-3 CMB 0.020 +CCH plan-3 NB 0.020 +CCH plan-4 C1D 0.020 +CCH plan-4 C2D 0.020 +CCH plan-4 C3D 0.020 +CCH plan-4 C4D 0.020 +CCH plan-4 CAD 0.020 +CCH plan-4 CHA 0.020 +CCH plan-4 CHD 0.020 +CCH plan-4 CMD 0.020 +CCH plan-4 ND 0.020 +CCH plan-5 C1A 0.020 +CCH plan-5 C4D 0.020 +CCH plan-5 CHA 0.020 +CCH plan-5 HHA 0.020 +CCH plan-6 C1B 0.020 +CCH plan-6 C4A 0.020 +CCH plan-6 CHB 0.020 +CCH plan-6 HHB 0.020 +CCH plan-7 C1C 0.020 +CCH plan-7 C4B 0.020 +CCH plan-7 CHC 0.020 +CCH plan-7 HHC 0.020 +CCH plan-8 C1D 0.020 +CCH plan-8 C4C 0.020 +CCH plan-8 CHD 0.020 +CCH plan-8 HHD 0.020 +CCH plan-9 CBA 0.020 +CCH plan-9 CGA 0.020 +CCH plan-9 O1A 0.020 +CCH plan-9 O2A 0.020 +CCH plan-10 C3B 0.020 +CCH plan-10 CAB 0.020 +CCH plan-10 HAB 0.020 +CCH plan-10 OBB 0.020 +CCH plan-11 C3C 0.020 +CCH plan-11 CAC 0.020 +CCH plan-11 CBC 0.020 +CCH plan-11 HAC 0.020 +CCH plan-12 CAC 0.020 +CCH plan-12 CBC 0.020 +CCH plan-12 HBC1 0.020 +CCH plan-12 HBC2 0.020 +CCH plan-13 CBD 0.020 +CCH plan-13 CGD 0.020 +CCH plan-13 O1D 0.020 +CCH plan-13 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CCH ring-1 NA YES +CCH ring-1 C1A YES +CCH ring-1 C4A YES +CCH ring-1 C2A YES +CCH ring-1 C3A YES +CCH ring-2 NC YES +CCH ring-2 C1C YES +CCH ring-2 C4C YES +CCH ring-2 C2C YES +CCH ring-2 C3C YES +CCH ring-3 NB YES +CCH ring-3 C1B YES +CCH ring-3 C4B YES +CCH ring-3 C2B YES +CCH ring-3 C3B YES +CCH ring-4 ND YES +CCH ring-4 C4D YES +CCH ring-4 C1D YES +CCH ring-4 C2D YES +CCH ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CCH acedrg 290 "dictionary generator" +CCH acedrg_database 12 "data source" +CCH rdkit 2019.09.1 "Chemoinformatics tool" +CCH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CCH servalcat 0.4.62 'optimization tool' diff --git a/c/CFC.cif b/c/CFC.cif index 17e9ea69bd..ba91d2de82 100644 --- a/c/CFC.cif +++ b/c/CFC.cif @@ -7,51 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFC CFC '1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBON' NON-POLYMER 33 19 . +CFC CFC "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" NON-POLYMER 32 18 . data_comp_CFC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFC O3 O OC -0.500 36.017 -11.739 22.568 -CFC C14 C C 0.000 34.946 -11.327 23.067 -CFC O2 O OC -0.500 34.979 -10.631 24.106 -CFC C6 C CT 0.000 33.702 -11.706 22.396 -CFC FE FE FE 0.000 32.739 -10.609 21.006 -CFC C2 C CH1 0.000 33.468 -8.738 20.999 -CFC H2 H H 0.000 34.055 -8.270 21.802 -CFC C3 C CH1 0.000 32.084 -8.705 20.873 -CFC H3 H H 0.000 31.384 -8.213 21.563 -CFC C4 C CH1 0.000 31.740 -9.406 19.726 -CFC H4 H H 0.000 30.720 -9.568 19.350 -CFC C5 C CH1 0.000 32.911 -9.868 19.136 -CFC H5 H H 0.000 32.979 -10.458 18.211 -CFC C7 C CH1 0.000 32.463 -11.298 22.877 -CFC H7 H H 0.000 32.287 -10.685 23.772 -CFC C8 C CH1 0.000 31.486 -11.808 22.030 -CFC H8 H H 0.000 30.401 -11.668 22.137 -CFC C9 C CH1 0.000 32.121 -12.529 21.026 -CFC H9 H H 0.000 31.627 -13.057 20.199 -CFC C10 C CH1 0.000 33.491 -12.468 21.254 -CFC H10 H H 0.000 34.270 -12.937 20.637 -CFC C1 C CT 0.000 33.980 -9.458 19.924 -CFC C11 C C 0.000 35.360 -9.919 19.482 -CFC O1 O O 0.000 35.436 -11.006 18.829 -CFC N1 N N 0.000 36.433 -9.286 19.895 -CFC C13 C CH3 0.000 36.672 -8.049 20.650 -CFC H133 H H 0.000 36.257 -7.226 20.126 -CFC H132 H H 0.000 36.218 -8.121 21.605 -CFC H131 H H 0.000 37.715 -7.900 20.768 -CFC C12 C CH3 0.000 37.670 -9.992 19.518 -CFC H123 H H 0.000 37.674 -10.961 19.949 -CFC H122 H H 0.000 37.724 -10.079 18.462 -CFC H121 H H 0.000 38.512 -9.450 19.868 +CFC FE FE FE FE 2.00 32.863 -10.599 20.964 +CFC C1 C1 C CR5 -1 34.012 -9.444 19.775 +CFC C2 C2 C CR15 0 33.832 -8.833 21.042 +CFC C3 C3 C CR15 0 32.425 -8.653 21.260 +CFC C4 C4 C CR15 0 31.741 -9.159 20.106 +CFC C5 C5 C CR15 0 32.736 -9.646 19.193 +CFC C6 C6 C CR5 -1 33.655 -11.739 22.426 +CFC C7 C7 C CR15 0 32.267 -11.557 22.634 +CFC C8 C8 C CR15 0 31.571 -12.058 21.482 +CFC C9 C9 C CR15 0 32.556 -12.551 20.564 +CFC C10 C10 C CR15 0 33.846 -12.348 21.162 +CFC O1 O1 O O 0 35.320 -10.557 18.185 +CFC O2 O2 O OC -1 34.709 -10.201 23.867 +CFC C11 C11 C C 0 35.309 -9.805 19.161 +CFC O3 O3 O O 0 35.616 -12.207 23.645 +CFC N1 N1 N NH0 0 36.466 -9.323 19.652 +CFC C12 C12 C CH3 0 37.244 -10.066 20.646 +CFC C13 C13 C CH3 0 36.999 -8.032 19.212 +CFC C14 C14 C C 0 34.738 -11.355 23.381 +CFC H2 H2 H H 0 34.524 -8.592 21.635 +CFC H3 H3 H H 0 32.024 -8.270 22.020 +CFC H4 H4 H H 0 30.810 -9.170 19.972 +CFC H5 H5 H H 0 32.576 -10.036 18.349 +CFC H7 H7 H H 0 31.874 -11.171 23.400 +CFC H8 H8 H H 0 30.639 -12.062 21.353 +CFC H9 H9 H H 0 32.388 -12.938 19.723 +CFC H10 H10 H H 0 34.679 -12.576 20.785 +CFC H121 H121 H H 0 36.793 -10.903 20.859 +CFC H122 H122 H H 0 37.333 -9.535 21.459 +CFC H123 H123 H H 0 38.130 -10.262 20.290 +CFC H131 H131 H H 0 36.400 -7.635 18.555 +CFC H132 H132 H H 0 37.877 -8.160 18.807 +CFC H133 H133 H H 0 37.080 -7.432 19.975 loop_ _chem_comp_tree.comp_id @@ -59,101 +61,139 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CFC O3 n/a C14 START -CFC C14 O3 C6 . -CFC O2 C14 . . -CFC C6 C14 FE . -CFC FE C6 C1 . -CFC C2 FE H2 . -CFC H2 C2 . . -CFC C3 FE H3 . -CFC H3 C3 . . -CFC C4 FE H4 . -CFC H4 C4 . . -CFC C5 FE H5 . -CFC H5 C5 . . -CFC C7 FE H7 . -CFC H7 C7 . . -CFC C8 FE H8 . -CFC H8 C8 . . -CFC C9 FE H9 . -CFC H9 C9 . . -CFC C10 FE H10 . -CFC H10 C10 . . -CFC C1 FE C11 . -CFC C11 C1 N1 . -CFC O1 C11 . . -CFC N1 C11 C12 . -CFC C13 N1 H131 . -CFC H133 C13 . . -CFC H132 C13 . . -CFC H131 C13 . . -CFC C12 N1 H121 . -CFC H123 C12 . . -CFC H122 C12 . . -CFC H121 C12 . END -CFC C1 C2 . ADD -CFC C1 C5 . ADD -CFC C2 C3 . ADD -CFC C3 C4 . ADD -CFC C4 C5 . ADD -CFC C6 C7 . ADD -CFC C6 C10 . ADD -CFC C7 C8 . ADD -CFC C8 C9 . ADD -CFC C9 C10 . ADD +CFC O3 n/a C14 START +CFC C14 O3 C6 . +CFC O2 C14 . . +CFC C6 C14 FE . +CFC FE C6 C1 . +CFC C2 FE H2 . +CFC H2 C2 . . +CFC C3 FE H3 . +CFC H3 C3 . . +CFC C4 FE H4 . +CFC H4 C4 . . +CFC C5 FE H5 . +CFC H5 C5 . . +CFC C7 FE H7 . +CFC H7 C7 . . +CFC C8 FE H8 . +CFC H8 C8 . . +CFC C9 FE H9 . +CFC H9 C9 . . +CFC C10 FE H10 . +CFC H10 C10 . . +CFC C1 FE C11 . +CFC C11 C1 N1 . +CFC O1 C11 . . +CFC N1 C11 C12 . +CFC C13 N1 H131 . +CFC H133 C13 . . +CFC H132 C13 . . +CFC H131 C13 . . +CFC C12 N1 H121 . +CFC H123 C12 . . +CFC H122 C12 . . +CFC H121 C12 . END +CFC C1 C2 . ADD +CFC C1 C5 . ADD +CFC C2 C3 . ADD +CFC C3 C4 . ADD +CFC C4 C5 . ADD +CFC C6 C7 . ADD +CFC C6 C10 . ADD +CFC C7 C8 . ADD +CFC C8 C9 . ADD +CFC C9 C10 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CFC C1 C[5a](C[5a]C[5a]H)2(CNO){2|H<1>} +CFC C2 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +CFC C3 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +CFC C4 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +CFC C5 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +CFC C6 C[5a](C[5a]C[5a]H)2(COO){2|H<1>} +CFC C7 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +CFC C8 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +CFC C9 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +CFC C10 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +CFC O1 O(CC[5a]N) +CFC O2 O(CC[5a]O) +CFC C11 C(C[5a]C[5a]2)(NCC)(O) +CFC O3 O(CC[5a]O) +CFC N1 N(CC[5a]O)(CH3)2 +CFC C12 C(NCC)(H)3 +CFC C13 C(NCC)(H)3 +CFC C14 C(C[5a]C[5a]2)(O)2 +CFC H2 H(C[5a]C[5a]2) +CFC H3 H(C[5a]C[5a]2) +CFC H4 H(C[5a]C[5a]2) +CFC H5 H(C[5a]C[5a]2) +CFC H7 H(C[5a]C[5a]2) +CFC H8 H(C[5a]C[5a]2) +CFC H9 H(C[5a]C[5a]2) +CFC H10 H(C[5a]C[5a]2) +CFC H121 H(CHHN) +CFC H122 H(CHHN) +CFC H123 H(CHHN) +CFC H131 H(CHHN) +CFC H132 H(CHHN) +CFC H133 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CFC C1 C2 single 1.524 0.020 1.524 0.020 -CFC C1 C5 single 1.524 0.020 1.524 0.020 -CFC C11 C1 single 1.507 0.020 1.507 0.020 -CFC C1 FE single 1.997 0.020 1.997 0.020 -CFC C2 C3 single 1.524 0.020 1.524 0.020 -CFC C2 FE single 2.000 0.020 2.000 0.020 -CFC H2 C2 single 1.089 0.010 0.989 0.005 -CFC C3 C4 single 1.524 0.020 1.524 0.020 -CFC C3 FE single 2.000 0.020 2.000 0.020 -CFC H3 C3 single 1.089 0.010 0.989 0.005 -CFC C4 C5 single 1.524 0.020 1.524 0.020 -CFC C4 FE single 2.000 0.020 2.000 0.020 -CFC H4 C4 single 1.089 0.010 0.989 0.005 -CFC C5 FE single 2.000 0.020 2.000 0.020 -CFC H5 C5 single 1.089 0.010 0.989 0.005 -CFC C6 C7 single 1.524 0.020 1.524 0.020 -CFC C6 C10 single 1.524 0.020 1.524 0.020 -CFC FE C6 single 1.997 0.020 1.997 0.020 -CFC C6 C14 single 1.507 0.020 1.507 0.020 -CFC C7 C8 single 1.524 0.020 1.524 0.020 -CFC C7 FE single 2.000 0.020 2.000 0.020 -CFC H7 C7 single 1.089 0.010 0.989 0.005 -CFC C8 C9 single 1.524 0.020 1.524 0.020 -CFC C8 FE single 2.000 0.020 2.000 0.020 -CFC H8 C8 single 1.089 0.010 0.989 0.005 -CFC C9 C10 single 1.524 0.020 1.524 0.020 -CFC C9 FE single 2.000 0.020 2.000 0.020 -CFC H9 C9 single 1.089 0.010 0.989 0.005 -CFC C10 FE single 2.000 0.020 2.000 0.020 -CFC H10 C10 single 1.089 0.010 0.989 0.005 -CFC O1 C11 double 1.220 0.020 1.220 0.020 -CFC O2 C14 deloc 1.250 0.020 1.250 0.020 -CFC N1 C11 single 1.330 0.020 1.330 0.020 -CFC C14 O3 deloc 1.250 0.020 1.250 0.020 -CFC C12 N1 single 1.455 0.020 1.455 0.020 -CFC C13 N1 single 1.455 0.020 1.455 0.020 -CFC H121 C12 single 1.089 0.010 0.989 0.005 -CFC H122 C12 single 1.089 0.010 0.989 0.005 -CFC H123 C12 single 1.089 0.010 0.989 0.005 -CFC H131 C13 single 1.089 0.010 0.989 0.005 -CFC H132 C13 single 1.089 0.010 0.989 0.005 -CFC H133 C13 single 1.089 0.010 0.989 0.005 +CFC C1 FE SING n 2.04 0.02 2.04 0.02 +CFC C2 FE SING n 2.04 0.02 2.04 0.02 +CFC C3 FE SING n 2.04 0.02 2.04 0.02 +CFC C4 FE SING n 2.04 0.02 2.04 0.02 +CFC C5 FE SING n 2.04 0.02 2.04 0.02 +CFC C6 FE SING n 2.04 0.02 2.04 0.02 +CFC C7 FE SING n 2.04 0.02 2.04 0.02 +CFC C8 FE SING n 2.04 0.02 2.04 0.02 +CFC C9 FE SING n 2.04 0.02 2.04 0.02 +CFC C10 FE SING n 2.04 0.02 2.04 0.02 +CFC C1 C2 SINGLE y 1.391 0.0160 1.391 0.0160 +CFC C1 C5 SINGLE y 1.391 0.0160 1.391 0.0160 +CFC C1 C11 SINGLE n 1.476 0.0126 1.476 0.0126 +CFC C2 C3 DOUBLE y 1.404 0.0200 1.404 0.0200 +CFC C3 C4 SINGLE y 1.411 0.0182 1.411 0.0182 +CFC C4 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +CFC C6 C7 SINGLE y 1.391 0.0160 1.391 0.0160 +CFC C6 C10 SINGLE y 1.391 0.0160 1.391 0.0160 +CFC C6 C14 SINGLE n 1.494 0.0200 1.494 0.0200 +CFC C7 C8 DOUBLE y 1.404 0.0200 1.404 0.0200 +CFC C8 C9 SINGLE y 1.411 0.0182 1.411 0.0182 +CFC C9 C10 DOUBLE y 1.404 0.0200 1.404 0.0200 +CFC O1 C11 DOUBLE n 1.231 0.0100 1.231 0.0100 +CFC O2 C14 SINGLE n 1.252 0.0174 1.252 0.0174 +CFC C11 N1 SINGLE n 1.343 0.0111 1.343 0.0111 +CFC O3 C14 DOUBLE n 1.252 0.0174 1.252 0.0174 +CFC N1 C12 SINGLE n 1.459 0.0100 1.459 0.0100 +CFC N1 C13 SINGLE n 1.459 0.0100 1.459 0.0100 +CFC C2 H2 SINGLE n 1.085 0.0150 0.943 0.0157 +CFC C3 H3 SINGLE n 1.085 0.0150 0.941 0.0156 +CFC C4 H4 SINGLE n 1.085 0.0150 0.941 0.0156 +CFC C5 H5 SINGLE n 1.085 0.0150 0.943 0.0157 +CFC C7 H7 SINGLE n 1.085 0.0150 0.943 0.0157 +CFC C8 H8 SINGLE n 1.085 0.0150 0.941 0.0156 +CFC C9 H9 SINGLE n 1.085 0.0150 0.941 0.0156 +CFC C10 H10 SINGLE n 1.085 0.0150 0.943 0.0157 +CFC C12 H121 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C12 H122 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C12 H123 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C13 H131 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C13 H132 SINGLE n 1.092 0.0100 0.973 0.0189 +CFC C13 H133 SINGLE n 1.092 0.0100 0.973 0.0189 loop_ _chem_comp_angle.comp_id @@ -162,132 +202,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFC O3 C14 O2 123.000 3.000 -CFC O3 C14 C6 118.500 3.000 -CFC O2 C14 C6 118.500 3.000 -CFC C14 C6 FE 109.500 3.000 -CFC C14 C6 C7 109.470 3.000 -CFC C14 C6 C10 109.470 3.000 -CFC C7 C6 C10 111.000 3.000 -CFC FE C6 C7 67.691 3.000 -CFC FE C6 C10 67.691 3.000 -CFC C6 FE C2 90.000 3.000 -CFC C6 FE C3 90.000 3.000 -CFC C6 FE C4 180.000 3.000 -CFC C6 FE C5 90.000 3.000 -CFC C6 FE C7 44.827 3.000 -CFC C6 FE C8 90.000 3.000 -CFC C6 FE C9 90.000 3.000 -CFC C6 FE C10 44.827 3.000 -CFC C6 FE C1 90.000 3.000 -CFC C2 FE C3 44.791 3.000 -CFC C2 FE C4 90.000 3.000 -CFC C3 FE C4 44.791 3.000 -CFC C2 FE C5 90.000 3.000 -CFC C3 FE C5 90.000 3.000 -CFC C4 FE C5 44.791 3.000 -CFC C2 FE C7 90.000 3.000 -CFC C3 FE C7 90.000 3.000 -CFC C4 FE C7 90.000 3.000 -CFC C5 FE C7 180.000 3.000 -CFC C2 FE C8 90.000 3.000 -CFC C3 FE C8 90.000 3.000 -CFC C4 FE C8 90.000 3.000 -CFC C5 FE C8 90.000 3.000 -CFC C7 FE C8 44.791 3.000 -CFC C2 FE C9 180.000 3.000 -CFC C3 FE C9 90.000 3.000 -CFC C4 FE C9 90.000 3.000 -CFC C5 FE C9 90.000 3.000 -CFC C7 FE C9 90.000 3.000 -CFC C8 FE C9 44.791 3.000 -CFC C2 FE C10 90.000 3.000 -CFC C3 FE C10 180.000 3.000 -CFC C4 FE C10 90.000 3.000 -CFC C5 FE C10 90.000 3.000 -CFC C7 FE C10 90.000 3.000 -CFC C8 FE C10 90.000 3.000 -CFC C9 FE C10 44.791 3.000 -CFC C2 FE C1 44.827 3.000 -CFC C3 FE C1 90.000 3.000 -CFC C4 FE C1 90.000 3.000 -CFC C5 FE C1 44.827 3.000 -CFC C7 FE C1 90.000 3.000 -CFC C8 FE C1 180.000 3.000 -CFC C9 FE C1 90.000 3.000 -CFC C10 FE C1 90.000 3.000 -CFC FE C2 H2 109.500 3.000 -CFC FE C2 C1 67.482 3.000 -CFC FE C2 C3 67.604 3.000 -CFC C1 C2 C3 111.000 3.000 -CFC H2 C2 C1 108.340 3.000 -CFC H2 C2 C3 108.340 3.000 -CFC FE C3 H3 109.500 3.000 -CFC FE C3 C2 67.604 3.000 -CFC FE C3 C4 67.604 3.000 -CFC C2 C3 C4 111.000 3.000 -CFC H3 C3 C2 108.340 3.000 -CFC H3 C3 C4 108.340 3.000 -CFC FE C4 H4 109.500 3.000 -CFC FE C4 C3 67.604 3.000 -CFC FE C4 C5 67.604 3.000 -CFC C3 C4 C5 111.000 3.000 -CFC H4 C4 C3 108.340 3.000 -CFC H4 C4 C5 108.340 3.000 -CFC FE C5 H5 109.500 3.000 -CFC FE C5 C1 67.482 3.000 -CFC FE C5 C4 67.604 3.000 -CFC C1 C5 C4 111.000 3.000 -CFC H5 C5 C1 108.340 3.000 -CFC H5 C5 C4 108.340 3.000 -CFC FE C7 H7 109.500 3.000 -CFC FE C7 C6 67.482 3.000 -CFC FE C7 C8 67.604 3.000 -CFC C6 C7 C8 111.000 3.000 -CFC H7 C7 C6 108.340 3.000 -CFC H7 C7 C8 108.340 3.000 -CFC FE C8 H8 109.500 3.000 -CFC FE C8 C7 67.604 3.000 -CFC FE C8 C9 67.604 3.000 -CFC C7 C8 C9 111.000 3.000 -CFC H8 C8 C7 108.340 3.000 -CFC H8 C8 C9 108.340 3.000 -CFC FE C9 H9 109.500 3.000 -CFC FE C9 C8 67.604 3.000 -CFC FE C9 C10 67.604 3.000 -CFC C8 C9 C10 111.000 3.000 -CFC H9 C9 C8 108.340 3.000 -CFC H9 C9 C10 108.340 3.000 -CFC FE C10 H10 109.500 3.000 -CFC FE C10 C6 67.482 3.000 -CFC FE C10 C9 67.604 3.000 -CFC C6 C10 C9 111.000 3.000 -CFC H10 C10 C6 108.340 3.000 -CFC H10 C10 C9 108.340 3.000 -CFC FE C1 C11 109.500 3.000 -CFC FE C1 C2 67.691 3.000 -CFC FE C1 C5 67.691 3.000 -CFC C2 C1 C5 111.000 3.000 -CFC C11 C1 C2 109.470 3.000 -CFC C11 C1 C5 109.470 3.000 -CFC C1 C11 O1 120.500 3.000 -CFC C1 C11 N1 116.500 3.000 -CFC O1 C11 N1 123.000 3.000 -CFC C11 N1 C13 127.000 3.000 -CFC C11 N1 C12 127.000 3.000 -CFC C13 N1 C12 120.000 3.000 -CFC N1 C13 H133 109.470 3.000 -CFC N1 C13 H132 109.470 3.000 -CFC N1 C13 H131 109.470 3.000 -CFC H133 C13 H132 109.470 3.000 -CFC H133 C13 H131 109.470 3.000 -CFC H132 C13 H131 109.470 3.000 -CFC N1 C12 H123 109.470 3.000 -CFC N1 C12 H122 109.470 3.000 -CFC N1 C12 H121 109.470 3.000 -CFC H123 C12 H122 109.470 3.000 -CFC H123 C12 H121 109.470 3.000 -CFC H122 C12 H121 109.470 3.000 +CFC C2 C1 C5 107.682 2.33 +CFC C2 C1 C11 126.159 3.00 +CFC C5 C1 C11 126.159 3.00 +CFC C1 C2 C3 108.153 1.50 +CFC C1 C2 H2 125.505 3.00 +CFC C3 C2 H2 126.343 2.30 +CFC C2 C3 C4 108.006 1.50 +CFC C2 C3 H3 125.997 2.30 +CFC C4 C3 H3 125.997 2.30 +CFC C3 C4 C5 108.006 1.50 +CFC C3 C4 H4 125.997 2.30 +CFC C5 C4 H4 125.997 2.30 +CFC C1 C5 C4 108.153 1.50 +CFC C1 C5 H5 125.505 3.00 +CFC C4 C5 H5 126.343 2.30 +CFC C7 C6 C10 107.682 2.33 +CFC C7 C6 C14 126.159 3.00 +CFC C10 C6 C14 126.159 3.00 +CFC C6 C7 C8 108.153 1.50 +CFC C6 C7 H7 125.505 3.00 +CFC C8 C7 H7 126.343 2.30 +CFC C7 C8 C9 108.006 1.50 +CFC C7 C8 H8 125.997 2.30 +CFC C9 C8 H8 125.997 2.30 +CFC C8 C9 C10 108.006 1.50 +CFC C8 C9 H9 125.997 2.30 +CFC C10 C9 H9 125.997 2.30 +CFC C6 C10 C9 108.153 1.50 +CFC C6 C10 H10 125.505 3.00 +CFC C9 C10 H10 126.343 2.30 +CFC C1 C11 O1 119.304 3.00 +CFC C1 C11 N1 120.409 3.00 +CFC O1 C11 N1 120.288 1.50 +CFC C11 N1 C12 121.819 3.00 +CFC C11 N1 C13 121.819 3.00 +CFC C12 N1 C13 116.363 1.50 +CFC N1 C12 H121 109.478 1.50 +CFC N1 C12 H122 109.478 1.50 +CFC N1 C12 H123 109.478 1.50 +CFC H121 C12 H122 109.430 1.62 +CFC H121 C12 H123 109.430 1.62 +CFC H122 C12 H123 109.430 1.62 +CFC N1 C13 H131 109.478 1.50 +CFC N1 C13 H132 109.478 1.50 +CFC N1 C13 H133 109.478 1.50 +CFC H131 C13 H132 109.430 1.62 +CFC H131 C13 H133 109.430 1.62 +CFC H132 C13 H133 109.430 1.62 +CFC C6 C14 O2 117.944 1.50 +CFC C6 C14 O3 117.942 1.50 +CFC O2 C14 O3 124.111 2.64 +CFC C9 FE C10 49.116 5.0 +CFC C9 FE C1 110.21 5.0 +CFC C9 FE C2 154.757 5.0 +CFC C9 FE C3 154.759 5.0 +CFC C9 FE C4 110.212 5.0 +CFC C9 FE C5 89.998 5.0 +CFC C9 FE C6 84.521 5.0 +CFC C9 FE C7 84.523 5.0 +CFC C9 FE C8 49.119 5.0 +CFC C10 FE C1 90.0 5.0 +CFC C10 FE C2 110.213 5.0 +CFC C10 FE C3 154.757 5.0 +CFC C10 FE C4 154.756 5.0 +CFC C10 FE C5 110.21 5.0 +CFC C10 FE C6 49.119 5.0 +CFC C10 FE C7 84.521 5.0 +CFC C10 FE C8 84.52 5.0 +CFC C1 FE C2 49.119 5.0 +CFC C1 FE C3 84.521 5.0 +CFC C1 FE C4 84.52 5.0 +CFC C1 FE C5 49.116 5.0 +CFC C1 FE C6 110.213 5.0 +CFC C1 FE C7 154.757 5.0 +CFC C1 FE C8 154.756 5.0 +CFC C2 FE C3 49.116 5.0 +CFC C2 FE C4 84.52 5.0 +CFC C2 FE C5 84.521 5.0 +CFC C2 FE C6 90.0 5.0 +CFC C2 FE C7 110.21 5.0 +CFC C2 FE C8 154.756 5.0 +CFC C3 FE C4 49.119 5.0 +CFC C3 FE C5 84.523 5.0 +CFC C3 FE C6 110.21 5.0 +CFC C3 FE C7 89.998 5.0 +CFC C3 FE C8 110.212 5.0 +CFC C4 FE C5 49.119 5.0 +CFC C4 FE C6 154.756 5.0 +CFC C4 FE C7 110.212 5.0 +CFC C4 FE C8 90.0 5.0 +CFC C5 FE C6 154.757 5.0 +CFC C5 FE C7 154.759 5.0 +CFC C5 FE C8 110.212 5.0 +CFC C6 FE C7 49.116 5.0 +CFC C6 FE C8 84.52 5.0 +CFC C7 FE C8 49.119 5.0 loop_ _chem_comp_tor.comp_id @@ -299,55 +309,102 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CFC var_1 O3 C14 C6 FE -93.638 20.000 1 -CFC var_2 C14 C6 C7 FE 120.022 20.000 1 -CFC var_3 C14 C6 C10 FE -120.227 20.000 1 -CFC var_4 C14 C6 FE C1 29.564 20.000 1 -CFC var_5 C6 FE C2 C1 102.521 20.000 1 -CFC var_6 C6 FE C3 C2 62.753 20.000 1 -CFC var_7 C6 FE C4 C3 -48.449 20.000 1 -CFC var_8 C6 FE C5 C1 -55.764 20.000 1 -CFC var_9 C6 FE C8 C7 37.765 20.000 1 -CFC var_10 C6 FE C9 C8 81.470 20.000 1 -CFC var_11 C6 FE C1 C11 38.067 20.000 1 -CFC var_12 FE C1 C11 N1 -117.778 20.000 1 -CFC CONST_1 C1 C11 N1 C12 180.000 0.000 0 -CFC var_13 C11 N1 C13 H131 -179.939 20.000 1 -CFC var_14 C11 N1 C12 H121 179.953 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CFC chir_01 C1 C2 C5 C11 positiv -CFC chir_02 C2 C1 C3 FE negativ -CFC chir_03 C3 C2 C4 FE negativ -CFC chir_04 C4 C3 C5 FE negativ -CFC chir_05 C5 C1 C4 FE positiv -CFC chir_06 C6 C7 C10 FE negativ -CFC chir_07 C7 C6 C8 FE positiv -CFC chir_08 C8 C7 C9 FE positiv -CFC chir_09 C9 C8 C10 FE positiv -CFC chir_10 C10 C6 C9 FE negativ +CFC const_17 C5 C1 C2 C3 0.000 0.0 1 +CFC const_20 C11 C1 C2 H2 0.000 0.0 1 +CFC sp2_sp2_37 C2 C1 C11 N1 180.000 5.0 2 +CFC sp2_sp2_40 C5 C1 C11 O1 180.000 5.0 2 +CFC const_33 C2 C1 C5 C4 0.000 0.0 1 +CFC const_36 C11 C1 C5 H5 0.000 0.0 1 +CFC sp2_sp2_49 C1 C11 N1 C12 180.000 5.0 2 +CFC sp2_sp2_52 O1 C11 N1 C13 180.000 5.0 2 +CFC sp2_sp3_1 C11 N1 C12 H121 0.000 20.0 6 +CFC sp2_sp3_7 C11 N1 C13 H131 0.000 20.0 6 +CFC const_21 C1 C2 C3 C4 0.000 0.0 1 +CFC const_24 H2 C2 C3 H3 0.000 0.0 1 +CFC const_25 C2 C3 C4 C5 0.000 0.0 1 +CFC const_28 H3 C3 C4 H4 0.000 0.0 1 +CFC const_29 C3 C4 C5 C1 0.000 0.0 1 +CFC const_32 H4 C4 C5 H5 0.000 0.0 1 +CFC sp2_sp2_45 O2 C14 C6 C7 180.000 5.0 2 +CFC sp2_sp2_48 O3 C14 C6 C10 180.000 5.0 2 +CFC const_sp2_sp2_1 C10 C6 C7 C8 0.000 0.0 1 +CFC const_sp2_sp2_4 C14 C6 C7 H7 0.000 0.0 1 +CFC const_41 C9 C10 C6 C7 0.000 0.0 1 +CFC const_44 H10 C10 C6 C14 0.000 0.0 1 +CFC const_sp2_sp2_5 C6 C7 C8 C9 0.000 0.0 1 +CFC const_sp2_sp2_8 H7 C7 C8 H8 0.000 0.0 1 +CFC const_sp2_sp2_9 C7 C8 C9 C10 0.000 0.0 1 +CFC const_12 H8 C8 C9 H9 0.000 0.0 1 +CFC const_13 C6 C10 C9 C8 0.000 0.0 1 +CFC const_16 H10 C10 C9 H9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CFC plan-1 C1 0.020 CFC plan-1 C11 0.020 -CFC plan-1 C1 0.020 -CFC plan-1 O1 0.020 -CFC plan-1 N1 0.020 -CFC plan-2 N1 0.020 -CFC plan-2 C11 0.020 -CFC plan-2 C12 0.020 -CFC plan-2 C13 0.020 -CFC plan-3 C14 0.020 -CFC plan-3 C6 0.020 -CFC plan-3 O2 0.020 -CFC plan-3 O3 0.020 +CFC plan-1 C2 0.020 +CFC plan-1 C3 0.020 +CFC plan-1 C4 0.020 +CFC plan-1 C5 0.020 +CFC plan-1 H2 0.020 +CFC plan-1 H3 0.020 +CFC plan-1 H4 0.020 +CFC plan-1 H5 0.020 +CFC plan-2 C10 0.020 +CFC plan-2 C14 0.020 +CFC plan-2 C6 0.020 +CFC plan-2 C7 0.020 +CFC plan-2 C8 0.020 +CFC plan-2 C9 0.020 +CFC plan-2 H10 0.020 +CFC plan-2 H7 0.020 +CFC plan-2 H8 0.020 +CFC plan-2 H9 0.020 +CFC plan-3 C1 0.020 +CFC plan-3 C11 0.020 +CFC plan-3 N1 0.020 +CFC plan-3 O1 0.020 +CFC plan-4 C11 0.020 +CFC plan-4 C12 0.020 +CFC plan-4 C13 0.020 +CFC plan-4 N1 0.020 +CFC plan-5 C14 0.020 +CFC plan-5 C6 0.020 +CFC plan-5 O2 0.020 +CFC plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CFC ring-1 C1 YES +CFC ring-1 C2 YES +CFC ring-1 C3 YES +CFC ring-1 C4 YES +CFC ring-1 C5 YES +CFC ring-2 C6 YES +CFC ring-2 C7 YES +CFC ring-2 C8 YES +CFC ring-2 C9 YES +CFC ring-2 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFC acedrg 290 "dictionary generator" +CFC acedrg_database 12 "data source" +CFC rdkit 2019.09.1 "Chemoinformatics tool" +CFC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CFC servalcat 0.4.62 'optimization tool' diff --git a/c/CFM.cif b/c/CFM.cif index 450a84f7ac..6d6c624d9e 100644 --- a/c/CFM.cif +++ b/c/CFM.cif @@ -7,119 +7,303 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFM CFM 'FE-MO-S CLUSTER ' NON-POLYMER 23 17 . +CFM CFM cfm NON-POLYMER 1 1 '.' data_comp_CFM +_chem_comp.id CFM +_chem_comp.name "FE-MO-S CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe7 Mo S9" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 775.440 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CFM +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1QH8 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -CFM HS4B H H 0.000 91.787 -25.638 42.499 -CFM S4B S ST 0.000 92.941 -25.242 42.314 -CFM FE5 FE FE 0.000 94.937 -26.169 41.906 -CFM S3A S S2 0.000 95.286 -28.364 42.276 -CFM FE7 FE FE 0.000 94.420 -24.066 43.420 -CFM S5 S S2 0.000 94.112 -23.751 45.541 -CFM FE3 FE FE 0.000 95.894 -25.046 45.327 -CFM S4A S ST 0.000 95.858 -27.131 46.008 -CFM HS4A H H 0.000 95.182 -27.814 46.782 -CFM FE4 FE FE 0.000 96.413 -27.180 43.799 -CFM S2A S ST 0.000 97.943 -24.367 45.730 -CFM HS2A H H 0.000 98.452 -23.452 46.382 -CFM FE1 FE FE 0.000 98.001 -26.535 45.807 -CFM MO1 MO MO 0.000 94.034 -23.875 40.793 -CFM S1B S ST 0.000 95.779 -25.238 40.017 -CFM HS1B H H 0.000 96.226 -25.619 38.933 -CFM S3B S ST 0.000 95.088 -22.325 42.191 -CFM HS3B H H 0.000 95.145 -21.098 42.308 -CFM FE6 FE FE 0.000 96.511 -24.014 41.831 -CFM S2B S S2 0.000 98.609 -23.670 42.057 -CFM FE2 FE FE 0.000 98.030 -25.022 43.664 -CFM S1A S ST 0.000 98.674 -27.188 43.732 -CFM HS1A H H 0.000 99.566 -27.886 43.244 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CFM HS4B n/a S4B START -CFM S4B HS4B MO1 . -CFM FE5 S4B S3A . -CFM S3A FE5 . . -CFM FE7 S4B S5 . -CFM S5 FE7 FE3 . -CFM FE3 S5 S2A . -CFM S4A FE3 FE4 . -CFM HS4A S4A . . -CFM FE4 S4A . . -CFM S2A FE3 FE1 . -CFM HS2A S2A . . -CFM FE1 S2A . . -CFM MO1 S4B S3B . -CFM S1B MO1 HS1B . -CFM HS1B S1B . . -CFM S3B MO1 FE6 . -CFM HS3B S3B . . -CFM FE6 S3B S2B . -CFM S2B FE6 FE2 . -CFM FE2 S2B S1A . -CFM S1A FE2 HS1A . -CFM HS1A S1A . END -CFM FE1 S1A . ADD -CFM FE1 S4A . ADD -CFM FE2 S2A . ADD -CFM FE4 S1A . ADD -CFM FE4 S3A . ADD -CFM FE5 S1B . ADD -CFM FE6 S1B . ADD -CFM FE7 S3B . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CFM FE1 FE1 FE FE 0 0 N N N N N N 98.001 -26.535 45.807 FE1 CFM 1 +CFM FE2 FE2 FE FE 0 0 N N N N N N 98.030 -25.022 43.664 FE2 CFM 2 +CFM FE3 FE3 FE FE 0 0 N N N N N N 95.894 -25.046 45.327 FE3 CFM 3 +CFM FE4 FE4 FE FE 0 0 N N N N N N 96.413 -27.180 43.799 FE4 CFM 4 +CFM FE5 FE5 FE FE 0 0 N N N N N N 94.937 -26.169 41.906 FE5 CFM 5 +CFM FE6 FE6 FE FE 0 0 N N N N N N 96.511 -24.014 41.831 FE6 CFM 6 +CFM FE7 FE7 FE FE 0 0 N N N N N N 94.420 -24.066 43.420 FE7 CFM 7 +CFM MO1 MO1 MO MO 0 0 N N N N N N 94.034 -23.875 40.793 MO1 CFM 8 +CFM S1A S1A S S 0 1 N N N N N N 98.674 -27.188 43.732 S1A CFM 9 +CFM S4A S4A S S 0 1 N N N N N N 95.858 -27.131 46.008 S4A CFM 10 +CFM S3A S3A S S 0 1 N N N N N N 95.286 -28.364 42.276 S3A CFM 11 +CFM S2A S2A S S 0 1 N N N N N N 97.943 -24.367 45.730 S2A CFM 12 +CFM S1B S1B S S 0 1 N N N N N N 95.779 -25.238 40.017 S1B CFM 13 +CFM S2B S2B S S 0 1 N N N N N N 98.609 -23.670 42.057 S2B CFM 14 +CFM S3B S3B S S 0 1 N N N N N N 95.088 -22.325 42.191 S3B CFM 15 +CFM S4B S4B S S 0 1 N N N N N N 92.941 -25.242 42.314 S4B CFM 16 +CFM S5 S5 S S 0 1 N N N N N N 94.112 -23.751 45.541 S5 CFM 17 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CFM FE1 S1A single 2.135 0.020 2.135 0.020 -CFM FE1 S4A single 2.135 0.020 2.135 0.020 -CFM FE1 S2A single 2.135 0.020 2.135 0.020 -CFM S1A FE2 single 2.135 0.020 2.135 0.020 -CFM FE2 S2A single 2.135 0.020 2.135 0.020 -CFM FE2 S2B single 2.235 0.020 2.235 0.020 -CFM S4A FE3 single 2.135 0.020 2.135 0.020 -CFM S2A FE3 single 2.135 0.020 2.135 0.020 -CFM FE3 S5 single 2.235 0.020 2.235 0.020 -CFM FE4 S1A single 2.135 0.020 2.135 0.020 -CFM FE4 S4A single 2.135 0.020 2.135 0.020 -CFM FE4 S3A single 2.235 0.020 2.235 0.020 -CFM S3A FE5 single 2.235 0.020 2.235 0.020 -CFM FE5 S1B single 2.135 0.020 2.135 0.020 -CFM FE5 S4B single 2.135 0.020 2.135 0.020 -CFM FE6 S1B single 2.135 0.020 2.135 0.020 -CFM S2B FE6 single 2.235 0.020 2.235 0.020 -CFM FE6 S3B single 2.135 0.020 2.135 0.020 -CFM FE7 S3B single 2.135 0.020 2.135 0.020 -CFM FE7 S4B single 2.135 0.020 2.135 0.020 -CFM S5 FE7 single 2.235 0.020 2.235 0.020 -CFM S1B MO1 single 2.225 0.020 2.225 0.020 -CFM S3B MO1 single 2.225 0.020 2.225 0.020 -CFM MO1 S4B single 2.225 0.020 2.225 0.020 -CFM HS1A S1A single 1.338 0.010 1.171 0.208 -CFM HS4A S4A single 1.338 0.010 1.171 0.208 -CFM HS2A S2A single 1.338 0.010 1.171 0.208 -CFM HS1B S1B single 1.338 0.010 1.171 0.208 -CFM HS3B S3B single 1.338 0.010 1.171 0.208 -CFM S4B HS4B single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CFM FE1 S1A SING N N 1 2.28 0.04 2.28 0.04 +CFM FE1 S4A SING N N 2 2.27 0.04 2.27 0.04 +CFM FE1 S2A SING N N 3 2.27 0.04 2.27 0.04 +CFM FE2 S1A SING N N 4 2.33 0.1 2.33 0.1 +CFM FE2 S2A SING N N 5 2.33 0.1 2.33 0.1 +CFM FE2 S2B SING N N 6 2.33 0.1 2.33 0.1 +CFM FE3 S4A SING N N 7 2.33 0.1 2.33 0.1 +CFM FE3 S2A SING N N 8 2.33 0.1 2.33 0.1 +CFM FE3 S5 SING N N 9 2.33 0.1 2.33 0.1 +CFM FE4 S1A SING N N 10 2.33 0.1 2.33 0.1 +CFM FE4 S4A SING N N 11 2.33 0.1 2.33 0.1 +CFM FE4 S3A SING N N 12 2.33 0.1 2.33 0.1 +CFM FE5 S3A SING N N 13 2.33 0.1 2.33 0.1 +CFM FE5 S1B SING N N 14 2.33 0.1 2.33 0.1 +CFM FE5 S4B SING N N 15 2.33 0.1 2.33 0.1 +CFM FE6 S1B SING N N 16 2.33 0.1 2.33 0.1 +CFM FE6 S2B SING N N 17 2.33 0.1 2.33 0.1 +CFM FE6 S3B SING N N 18 2.33 0.1 2.33 0.1 +CFM FE7 S3B SING N N 19 2.33 0.1 2.33 0.1 +CFM FE7 S4B SING N N 20 2.33 0.1 2.33 0.1 +CFM FE7 S5 SING N N 21 2.33 0.1 2.33 0.1 +CFM MO1 S1B SING N N 22 2.42 0.1 2.42 0.1 +CFM MO1 S3B SING N N 23 2.42 0.1 2.42 0.1 +CFM MO1 S4B SING N N 24 2.42 0.1 2.42 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CFM InChI InChI 1.06 InChI=1S/7Fe.Mo.9S +CFM InChIKey InChI 1.06 UZRXIPMKRKMLQF-UHFFFAOYSA-N +CFM SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2 +CFM SMILES CACTVS 3.385 S1[Fe]S[Fe]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2 +CFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Mo]6[S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48 +CFM SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Mo]6[S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CFM 'Create component' 1999-07-08 RCSB +CFM 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CFM FE1 Fe 1.946 -2.029 1 +CFM FE2 Fe 1.779 -0.053 2 +CFM FE3 Fe 0.559 -0.867 3 +CFM FE4 Fe -0.023 -2.372 4 +CFM FE5 Fe -2.080 0.476 5 +CFM FE6 Fe 0.479 1.889 6 +CFM FE7 Fe -0.988 0.836 7 +CFM MO1 Mo -2.079 1.641 8 +CFM S1A S 2.200 -1.109 9 +CFM S4A S 0.614 -2.578 10 +CFM S3A S -1.861 -1.325 11 +CFM S2A S 1.063 -0.750 12 +CFM S1B S -0.258 2.439 13 +CFM S2B S 1.654 1.183 14 +CFM S3B S -0.877 1.887 15 +CFM S4B S -1.818 0.887 16 +CFM S5 S -0.311 -0.156 17 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CFM S1A FE1 SINGLE BEGINWEDGE 1 +CFM S4A FE1 SINGLE BEGINDASH 2 +CFM S2A FE1 SINGLE BEGINDASH 3 +CFM FE2 S1A SINGLE NONE 4 +CFM FE2 S2A SINGLE NONE 5 +CFM FE2 S2B SINGLE NONE 6 +CFM FE3 S4A SINGLE NONE 7 +CFM FE3 S2A SINGLE NONE 8 +CFM FE3 S5 SINGLE NONE 9 +CFM FE4 S1A SINGLE NONE 10 +CFM FE4 S4A SINGLE NONE 11 +CFM FE4 S3A SINGLE NONE 12 +CFM FE5 S3A SINGLE NONE 13 +CFM S1B FE5 SINGLE BEGINDASH 14 +CFM S4B FE5 SINGLE BEGINDASH 15 +CFM FE6 S1B SINGLE NONE 16 +CFM FE6 S2B SINGLE NONE 17 +CFM S3B FE6 SINGLE BEGINDASH 18 +CFM FE7 S3B SINGLE NONE 19 +CFM FE7 S4B SINGLE NONE 20 +CFM FE7 S5 SINGLE NONE 21 +CFM MO1 S1B SINGLE NONE 22 +CFM MO1 S3B SINGLE NONE 23 +CFM MO1 S4B SINGLE NONE 24 + +_pdbe_chem_comp_substructure.comp_id CFM +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S1[Fe]2[S@]3[Fe]4S[Fe]5[S@]6[Fe]1[S@]1[Fe](S[Fe]7[S@]4[Fe]3[S@@]27)[S@@]5[Mo]61' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/7Fe.Mo.9S +_pdbe_chem_comp_substructure.substructure_inchikeys UZRXIPMKRKMLQF-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +CFM FE1 S1 1 +CFM FE2 S1 1 +CFM FE3 S1 1 +CFM FE4 S1 1 +CFM FE5 S1 1 +CFM FE6 S1 1 +CFM FE7 S1 1 +CFM MO1 S1 1 +CFM S1A S1 1 +CFM S4A S1 1 +CFM S3A S1 1 +CFM S2A S1 1 +CFM S1B S1 1 +CFM S2B S1 1 +CFM S3B S1 1 +CFM S4B S1 1 +CFM S5 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id CFM +_pdbe_chem_comp_rdkit_properties.exactmw 777.199 +_pdbe_chem_comp_rdkit_properties.amw 775.458 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 9 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 9 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 9 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 6 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 142.452 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 5.814 +_pdbe_chem_comp_rdkit_properties.CrippenMR 68.319 +_pdbe_chem_comp_rdkit_properties.chi0v 23.642 +_pdbe_chem_comp_rdkit_properties.chi1v 46.367 +_pdbe_chem_comp_rdkit_properties.chi2v 317.998 +_pdbe_chem_comp_rdkit_properties.chi3v 317.998 +_pdbe_chem_comp_rdkit_properties.chi4v 695.525 +_pdbe_chem_comp_rdkit_properties.chi0n 6.557 +_pdbe_chem_comp_rdkit_properties.chi1n 3.531 +_pdbe_chem_comp_rdkit_properties.chi2n 1.827 +_pdbe_chem_comp_rdkit_properties.chi3n 1.827 +_pdbe_chem_comp_rdkit_properties.chi4n 1.237 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.475 +_pdbe_chem_comp_rdkit_properties.kappa1 13.614 +_pdbe_chem_comp_rdkit_properties.kappa2 4.306 +_pdbe_chem_comp_rdkit_properties.kappa3 1.294 +_pdbe_chem_comp_rdkit_properties.Phi 3.449 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +CFM UniChem PDBe CFM +CFM UniChem ChEBI 48796 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +CFM FE1 3.333 -0.372 -0.032 ETKDGv3 1 +CFM FE2 0.869 -1.417 -0.378 ETKDGv3 2 +CFM FE3 1.581 1.637 -0.541 ETKDGv3 3 +CFM FE4 1.923 0.129 2.195 ETKDGv3 4 +CFM FE5 -1.089 0.022 1.436 ETKDGv3 5 +CFM FE6 -2.204 -1.852 -0.873 ETKDGv3 6 +CFM FE7 -1.344 1.112 -1.534 ETKDGv3 7 +CFM MO1 -2.241 0.243 0.401 ETKDGv3 8 +CFM S1A 1.835 -0.409 0.250 ETKDGv3 9 +CFM S4A 1.830 -0.285 0.134 ETKDGv3 10 +CFM S3A -0.109 2.967 1.151 ETKDGv3 11 +CFM S2A 1.801 -0.396 0.097 ETKDGv3 12 +CFM S1B -1.735 -2.098 0.847 ETKDGv3 13 +CFM S2B -1.169 -2.719 -0.858 ETKDGv3 14 +CFM S3B -1.495 0.819 -1.847 ETKDGv3 15 +CFM S4B -1.093 1.649 2.027 ETKDGv3 16 +CFM S5 -0.693 0.970 -2.475 ETKDGv3 17 loop_ _chem_comp_angle.comp_id @@ -128,124 +312,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFM HS4B S4B FE5 109.500 3.000 -CFM HS4B S4B FE7 109.500 3.000 -CFM HS4B S4B MO1 109.500 3.000 -CFM FE5 S4B FE7 109.500 3.000 -CFM FE5 S4B MO1 109.500 3.000 -CFM FE7 S4B MO1 109.500 3.000 -CFM S4B FE5 S3A 90.000 3.000 -CFM S4B FE5 S1B 90.000 3.000 -CFM S3A FE5 S1B 90.000 3.000 -CFM FE5 S3A FE4 70.962 3.000 -CFM S4B FE7 S5 120.000 3.000 -CFM S4B FE7 S3B 120.000 3.000 -CFM S5 FE7 S3B 120.000 3.000 -CFM FE7 S5 FE3 72.889 3.000 -CFM S5 FE3 S4A 90.000 3.000 -CFM S5 FE3 S2A 90.000 3.000 -CFM S4A FE3 S2A 90.000 3.000 -CFM FE3 S4A HS4A 109.500 3.000 -CFM FE3 S4A FE4 109.500 3.000 -CFM FE3 S4A FE1 109.500 3.000 -CFM HS4A S4A FE4 109.500 3.000 -CFM HS4A S4A FE1 109.500 3.000 -CFM FE4 S4A FE1 109.500 3.000 -CFM S4A FE4 S1A 90.000 3.000 -CFM S4A FE4 S3A 90.000 3.000 -CFM S1A FE4 S3A 90.000 3.000 -CFM FE3 S2A HS2A 109.500 3.000 -CFM FE3 S2A FE1 109.500 3.000 -CFM FE3 S2A FE2 109.500 3.000 -CFM HS2A S2A FE1 109.500 3.000 -CFM HS2A S2A FE2 109.500 3.000 -CFM FE1 S2A FE2 109.500 3.000 -CFM S2A FE1 S1A 90.000 3.000 -CFM S2A FE1 S4A 90.000 3.000 -CFM S1A FE1 S4A 90.000 3.000 -CFM S4B MO1 S1B 90.000 3.000 -CFM S4B MO1 S3B 90.000 3.000 -CFM S1B MO1 S3B 90.000 3.000 -CFM MO1 S1B HS1B 109.500 3.000 -CFM MO1 S1B FE5 109.500 3.000 -CFM MO1 S1B FE6 109.500 3.000 -CFM FE5 S1B FE6 109.500 3.000 -CFM HS1B S1B FE5 109.500 3.000 -CFM HS1B S1B FE6 109.500 3.000 -CFM MO1 S3B HS3B 109.500 3.000 -CFM MO1 S3B FE6 109.500 3.000 -CFM MO1 S3B FE7 109.500 3.000 -CFM HS3B S3B FE6 109.500 3.000 -CFM HS3B S3B FE7 109.500 3.000 -CFM FE6 S3B FE7 109.500 3.000 -CFM S3B FE6 S2B 90.000 3.000 -CFM S3B FE6 S1B 90.000 3.000 -CFM S2B FE6 S1B 90.000 3.000 -CFM FE6 S2B FE2 73.579 3.000 -CFM S2B FE2 S1A 90.000 3.000 -CFM S2B FE2 S2A 90.000 3.000 -CFM S1A FE2 S2A 90.000 3.000 -CFM FE2 S1A HS1A 109.500 3.000 -CFM FE2 S1A FE1 109.500 3.000 -CFM FE2 S1A FE4 109.500 3.000 -CFM FE1 S1A FE4 109.500 3.000 -CFM HS1A S1A FE1 109.500 3.000 -CFM HS1A S1A FE4 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CFM var_1 HS4B S4B FE5 S3A 175.000 20.000 1 -CFM var_2 S4B FE5 S1B MO1 16.214 20.000 1 -CFM var_3 S4B FE5 S3A FE4 -109.641 20.000 1 -CFM var_4 FE5 S4B FE7 S3B 0.000 20.000 1 -CFM var_5 FE6 S3B FE7 S4B 0.000 20.000 1 -CFM var_6 FE3 S5 FE7 S4B 0.000 20.000 1 -CFM var_7 FE7 S5 FE3 S2A 108.640 20.000 1 -CFM var_8 S5 FE3 S4A FE4 123.019 20.000 1 -CFM var_9 FE3 S4A FE4 S1A 93.434 20.000 1 -CFM var_10 S4A FE4 S1A FE2 -91.080 20.000 1 -CFM var_11 S4A FE4 S3A FE5 110.747 20.000 1 -CFM var_12 S5 FE3 S2A FE1 160.757 20.000 1 -CFM var_13 FE3 S2A FE1 S1A 95.731 20.000 1 -CFM var_14 S2A FE1 S1A FE2 -15.121 20.000 1 -CFM var_15 S2A FE1 S4A FE3 16.556 20.000 1 -CFM var_16 HS4B S4B MO1 S1B 0.000 20.000 1 -CFM var_17 HS1B S1B MO1 S4B 0.000 20.000 1 -CFM var_18 HS3B S3B MO1 S4B 0.000 20.000 1 -CFM var_19 MO1 S3B FE6 S2B 156.570 20.000 1 -CFM var_20 S3B FE6 S1B MO1 -16.179 20.000 1 -CFM var_21 S3B FE6 S2B FE2 112.288 20.000 1 -CFM var_22 FE6 S2B FE2 S1A 110.426 20.000 1 -CFM var_23 S2B FE2 S2A FE3 120.970 20.000 1 -CFM var_24 S2B FE2 S1A FE1 161.455 20.000 1 +CFM S1A FE1 S2A 109.495 7.609 +CFM S1A FE1 S4A 109.495 7.609 +CFM S2A FE1 S4A 109.495 7.609 +CFM S2B FE2 S1A 120.001 5.0 +CFM S2B FE2 S2A 120.001 5.0 +CFM S1A FE2 S2A 119.999 5.0 +CFM S2A FE3 S5 120.001 5.0 +CFM S2A FE3 S4A 119.999 5.0 +CFM S5 FE3 S4A 120.001 5.0 +CFM S1A FE4 S3A 120.001 5.0 +CFM S1A FE4 S4A 119.999 5.0 +CFM S3A FE4 S4A 120.001 5.0 +CFM S1B FE5 S3A 119.999 5.0 +CFM S1B FE5 S4B 120.001 5.0 +CFM S3A FE5 S4B 120.001 5.0 +CFM S3B FE6 S1B 120.001 5.0 +CFM S3B FE6 S2B 120.001 5.0 +CFM S1B FE6 S2B 119.999 5.0 +CFM S3B FE7 S4B 119.999 5.0 +CFM S3B FE7 S5 120.001 5.0 +CFM S4B FE7 S5 120.001 5.0 +CFM S3B MO1 S1B 90.0 5.0 +CFM S3B MO1 S4B 90.0 5.0 +CFM S1B MO1 S4B 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CFM chir_01 S1A FE1 FE2 FE4 positiv . . . . . -CFM chir_02 S4A FE1 FE3 FE4 negativ . . . . . -CFM chir_03 S2A FE1 FE2 FE3 negativ . . . . . -CFM chir_04 S1B FE5 FE6 MO1 positiv . . . . . -CFM chir_05 S3B FE6 FE7 MO1 positiv . . . . . -CFM chir_06 S4B FE5 FE7 MO1 negativ . . . . . -CFM chir_07 FE1 S2A S1A S4A both . . . . . -CFM chir_08 FE7 . . S4B cross3 S5 S3B . . . -CFM chir_09 MO1 S4B . S1B cross4 S3B . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CFM servalcat 0.4.62 'optimization tool' diff --git a/c/CFO.cif b/c/CFO.cif index 650aeb468e..3798b79f1c 100644 --- a/c/CFO.cif +++ b/c/CFO.cif @@ -7,46 +7,196 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFO CFO 'CHLORO DIIRON-OXO MOIETY ' NON-POLYMER 4 4 . +CFO CFO cfo NON-POLYMER 1 1 '.' data_comp_CFO +_chem_comp.id CFO +_chem_comp.name "CHLORO DIIRON-OXO MOIETY" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cl Fe2 O" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 163.142 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CFO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1A7D +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -CFO FE1 FE FE 0.000 0.000 0.000 0.000 -CFO O O O2 0.000 -1.701 0.000 0.558 -CFO FE2 FE FE 0.000 -2.726 0.000 -0.909 -CFO CL CL CL 0.000 -3.958 0.000 -2.670 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CFO FE1 n/a O START -CFO O FE1 FE2 . -CFO FE2 O CL . -CFO CL FE2 . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CFO CL CL CL CL 0 0 N N N N N N 18.788 48.107 13.072 CL CFO 1 +CFO FE2 FE2 FE FE 0 0 N N N N N N 19.557 45.982 13.828 FE2 CFO 2 +CFO O O O O 0 1 N N N N N N 21.137 46.180 12.994 O CFO 3 +CFO FE1 FE1 FE FE 0 0 N N N N N N 21.925 45.040 11.833 FE1 CFO 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CFO CL FE2 single 2.335 0.020 2.335 0.020 -CFO FE2 O single 1.870 0.020 1.870 0.020 -CFO O FE1 single 1.870 0.020 1.870 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CFO CL FE2 SING N N 1 2.23 0.05 2.23 0.05 +CFO FE2 O SING N N 2 1.89 0.02 1.89 0.02 +CFO O FE1 SING N N 3 1.99 0.13 1.99 0.13 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CFO SMILES_CANONICAL CACTVS 3.341 Cl[Fe]O[Fe] +CFO SMILES CACTVS 3.341 Cl[Fe]O[Fe] +CFO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O([Fe])[Fe]Cl +CFO SMILES "OpenEye OEToolkits" 1.5.0 O([Fe])[Fe]Cl +CFO InChI InChI 1.03 InChI=1S/ClH.2Fe.O/h1H;;;/q;;+1;/p-1 +CFO InChIKey InChI 1.03 KBTPJIQAZMMQJH-UHFFFAOYSA-M + +_pdbx_chem_comp_identifier.comp_id CFO +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.5.0 +_pdbx_chem_comp_identifier.identifier chloro-ferriooxy-iron + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CFO 'Create component' 1999-07-08 RCSB +CFO 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CFO CL Cl 1.949 0.373 1 +CFO FE2 Fe 0.649 -0.376 2 +CFO O O -0.649 0.376 3 +CFO FE1 Fe -1.949 -0.373 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CFO CL FE2 SINGLE NONE 1 +CFO FE2 O SINGLE NONE 2 +CFO O FE1 SINGLE NONE 3 + +_pdbe_chem_comp_rdkit_properties.comp_id CFO +_pdbe_chem_comp_rdkit_properties.exactmw 162.834 +_pdbe_chem_comp_rdkit_properties.amw 163.142 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 1 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 43.890 +_pdbe_chem_comp_rdkit_properties.tpsa 9.230 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.616 +_pdbe_chem_comp_rdkit_properties.CrippenMR 6.938 +_pdbe_chem_comp_rdkit_properties.chi0v 4.458 +_pdbe_chem_comp_rdkit_properties.chi1v 2.843 +_pdbe_chem_comp_rdkit_properties.chi2v 0.984 +_pdbe_chem_comp_rdkit_properties.chi3v 0.984 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.493 +_pdbe_chem_comp_rdkit_properties.chi1n 0.422 +_pdbe_chem_comp_rdkit_properties.chi2n 0.019 +_pdbe_chem_comp_rdkit_properties.chi3n 0.019 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.289 +_pdbe_chem_comp_rdkit_properties.kappa1 5.289 +_pdbe_chem_comp_rdkit_properties.kappa2 4.289 +_pdbe_chem_comp_rdkit_properties.kappa3 3.289 +_pdbe_chem_comp_rdkit_properties.Phi 5.671 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +CFO UniChem PDBe CFO +CFO UniChem SureChEMBL SCHEMBL9841141 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +CFO CL 1.585 -0.412 -0.298 ETKDGv3 1 +CFO FE2 0.795 1.115 0.266 ETKDGv3 2 +CFO O -0.649 -0.993 0.400 ETKDGv3 3 +CFO FE1 -1.731 0.290 -0.368 ETKDGv3 4 loop_ _chem_comp_angle.comp_id @@ -55,27 +205,11 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFO FE1 O FE2 120.000 3.000 -CFO O FE2 CL 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CFO var_1 FE1 O FE2 CL 180.000 20.000 1 +CFO CL FE2 O 108.452 2.604 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CFO chir_01 FE2 O CL . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CFO servalcat 0.4.62 'optimization tool' diff --git a/c/CGO.cif b/c/CGO.cif new file mode 100644 index 0000000000..40ac4c4426 --- /dev/null +++ b/c/CGO.cif @@ -0,0 +1,629 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CGO CGO "sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" NON-POLYMER 68 46 . + +data_comp_CGO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CGO NAA NAA NA NA 1.00 -13.669 0.201 -20.890 +CGO NAU NAU NA NA 1.00 7.206 -10.303 -21.411 +CGO OAA OAA O OS -1 -12.375 -0.496 -19.094 +CGO CAB CAB C CR16 0 9.190 -7.665 -15.861 +CGO OAC OAC O O 0 -11.677 1.802 -18.849 +CGO SAD SAD S S3 0 -11.258 0.414 -18.920 +CGO OAE OAE O O 0 -10.234 0.211 -19.930 +CGO CAF CAF C CR16 0 -13.341 0.614 -14.871 +CGO CAG CAG C CR16 0 -12.668 0.536 -16.056 +CGO CAH CAH C CR66 0 -11.305 0.128 -16.108 +CGO CAI CAI C CR6 0 -10.542 0.027 -17.325 +CGO CAJ CAJ C CR16 0 -9.211 -0.377 -17.299 +CGO CAK CAK C CR16 0 -12.703 0.293 -13.671 +CGO CAL CAL C CR16 0 -11.398 -0.104 -13.670 +CGO CAM CAM C CR66 0 -10.655 -0.200 -14.874 +CGO CAN CAN C CR6 0 -9.258 -0.623 -14.883 +CGO CAO CAO C CR6 0 -8.575 -0.702 -16.105 +CGO NAP NAP N N 0 -7.214 -1.112 -16.090 +CGO NAQ NAQ N N 0 -7.006 -2.311 -16.393 +CGO CAR CAR C CR6 0 -5.616 -2.703 -16.420 +CGO CAS CAS C CR16 0 -4.777 -2.281 -17.446 +CGO CAT CAT C CR16 0 -3.447 -2.667 -17.456 +CGO OAU OAU O OS -1 6.906 -9.350 -19.318 +CGO NAV NAV N NH2 0 -8.526 -0.961 -13.793 +CGO CAW CAW C CR16 0 -5.111 -3.522 -15.417 +CGO CAX CAX C CR16 0 -3.779 -3.906 -15.441 +CGO CAY CAY C CR6 0 -2.918 -3.489 -16.458 +CGO CAZ CAZ C CR6 0 -1.488 -3.900 -16.481 +CGO CBA CBA C CR16 0 -0.563 -3.354 -15.588 +CGO CBB CBB C CR16 0 0.770 -3.730 -15.606 +CGO SBC SBC S S3 0 6.425 -7.989 -19.470 +CGO NBD NBD N NH2 0 4.578 -6.063 -14.130 +CGO OBE OBE O O 0 7.457 -7.084 -19.943 +CGO OBF OBF O O 0 5.233 -7.927 -20.298 +CGO CBG CBG C CR16 0 -1.019 -4.839 -17.402 +CGO CBH CBH C CR16 0 0.312 -5.221 -17.433 +CGO CBI CBI C CR6 0 1.214 -4.672 -16.527 +CGO NBJ NBJ N N 0 2.609 -5.046 -16.540 +CGO NBK NBK N N 0 2.878 -6.211 -16.165 +CGO CBL CBL C CR6 0 4.231 -6.596 -16.369 +CGO CBM CBM C CR6 0 5.121 -6.515 -15.287 +CGO CBN CBN C CR66 0 6.514 -6.907 -15.478 +CGO CBO CBO C CR16 0 7.459 -6.846 -14.423 +CGO CBP CBP C CR16 0 8.758 -7.214 -14.611 +CGO CBQ CBQ C CR16 0 4.663 -7.048 -17.612 +CGO CBR CBR C CR6 0 5.984 -7.428 -17.828 +CGO CBS CBS C CR66 0 6.951 -7.369 -16.762 +CGO CBT CBT C CR16 0 8.317 -7.742 -16.908 +CGO HAB HAB H H 0 10.091 -7.918 -15.982 +CGO HAF HAF H H 0 -14.245 0.887 -14.862 +CGO HAG HAG H H 0 -13.119 0.758 -16.845 +CGO HAJ HAJ H H 0 -8.727 -0.440 -18.102 +CGO HAK HAK H H 0 -13.177 0.349 -12.857 +CGO HAL HAL H H 0 -10.987 -0.315 -12.851 +CGO HAS HAS H H 0 -5.111 -1.725 -18.129 +CGO HAT HAT H H 0 -2.887 -2.371 -18.158 +CGO HNAV HNAV H H 0 -7.683 -1.207 -13.886 +CGO HNAA HNAA H H 0 -8.851 -0.948 -12.978 +CGO HAW HAW H H 0 -5.673 -3.816 -14.721 +CGO HAX HAX H H 0 -3.448 -4.461 -14.750 +CGO HBA HBA H H 0 -0.852 -2.716 -14.952 +CGO HBB HBB H H 0 1.375 -3.350 -14.992 +CGO HNBD HNBD H H 0 5.040 -5.972 -13.390 +CGO HNBA HNBA H H 0 3.722 -5.846 -14.098 +CGO HBG HBG H H 0 -1.622 -5.223 -18.021 +CGO HBH HBH H H 0 0.605 -5.858 -18.062 +CGO HBO HBO H H 0 7.190 -6.546 -13.573 +CGO HBP HBP H H 0 9.369 -7.165 -13.893 +CGO HBQ HBQ H H 0 4.044 -7.091 -18.318 +CGO HBT HBT H H 0 8.632 -8.047 -17.735 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CGO OAA O(SC[6a]OO) +CGO CAB C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CGO OAC O(SC[6a]OO) +CGO SAD S(C[6a]C[6a,6a]C[6a])(O)3 +CGO OAE O(SC[6a]OO) +CGO CAF C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CGO CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +CGO CAH C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>} +CGO CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){1|H<1>,1|N<2>,3|C<3>} +CGO CAJ C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]N)(H){1|N<3>,2|C<3>} +CGO CAK C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CGO CAL C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +CGO CAM C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,1|S<4>,2|C<3>,2|H<1>} +CGO CAN C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(NHH){2|H<1>,3|C<3>} +CGO CAO C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(NN){1|S<4>,2|C<3>} +CGO NAP N(C[6a]C[6a]2)(NC[6a]) +CGO NAQ N(C[6a]C[6a]2)(NC[6a]) +CGO CAR C[6a](C[6a]C[6a]H)2(NN){1|C<3>,2|H<1>} +CGO CAS C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CGO CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +CGO OAU O(SC[6a]OO) +CGO NAV N(C[6a]C[6a,6a]C[6a])(H)2 +CGO CAW C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CGO CAX C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +CGO CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +CGO CAZ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +CGO CBA C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +CGO CBB C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CGO SBC S(C[6a]C[6a,6a]C[6a])(O)3 +CGO NBD N(C[6a]C[6a,6a]C[6a])(H)2 +CGO OBE O(SC[6a]OO) +CGO OBF O(SC[6a]OO) +CGO CBG C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +CGO CBH C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +CGO CBI C[6a](C[6a]C[6a]H)2(NN){1|C<3>,2|H<1>} +CGO NBJ N(C[6a]C[6a]2)(NC[6a]) +CGO NBK N(C[6a]C[6a]2)(NC[6a]) +CGO CBL C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(NN){1|S<4>,2|C<3>} +CGO CBM C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(NHH){2|H<1>,3|C<3>} +CGO CBN C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,1|S<4>,2|C<3>,2|H<1>} +CGO CBO C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +CGO CBP C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +CGO CBQ C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]N)(H){1|N<3>,2|C<3>} +CGO CBR C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SO3){1|H<1>,1|N<2>,3|C<3>} +CGO CBS C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>} +CGO CBT C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|S<4>,3|C<3>} +CGO HAB H(C[6a]C[6a]2) +CGO HAF H(C[6a]C[6a]2) +CGO HAG H(C[6a]C[6a,6a]C[6a]) +CGO HAJ H(C[6a]C[6a]2) +CGO HAK H(C[6a]C[6a]2) +CGO HAL H(C[6a]C[6a,6a]C[6a]) +CGO HAS H(C[6a]C[6a]2) +CGO HAT H(C[6a]C[6a]2) +CGO HNAV H(NC[6a]H) +CGO HNAA H(NC[6a]H) +CGO HAW H(C[6a]C[6a]2) +CGO HAX H(C[6a]C[6a]2) +CGO HBA H(C[6a]C[6a]2) +CGO HBB H(C[6a]C[6a]2) +CGO HNBD H(NC[6a]H) +CGO HNBA H(NC[6a]H) +CGO HBG H(C[6a]C[6a]2) +CGO HBH H(C[6a]C[6a]2) +CGO HBO H(C[6a]C[6a,6a]C[6a]) +CGO HBP H(C[6a]C[6a]2) +CGO HBQ H(C[6a]C[6a]2) +CGO HBT H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CGO OAA NAA SING n 2.32 0.2 2.32 0.2 +CGO OAU NAU SING n 2.32 0.2 2.32 0.2 +CGO OAA SAD SINGLE n 1.452 0.0100 1.452 0.0100 +CGO CAB CBP DOUBLE y 1.402 0.0144 1.402 0.0144 +CGO CAB CBT SINGLE y 1.366 0.0100 1.366 0.0100 +CGO OAC SAD DOUBLE n 1.452 0.0100 1.452 0.0100 +CGO SAD OAE DOUBLE n 1.452 0.0100 1.452 0.0100 +CGO SAD CAI SINGLE n 1.783 0.0100 1.783 0.0100 +CGO CAF CAG DOUBLE y 1.366 0.0100 1.366 0.0100 +CGO CAF CAK SINGLE y 1.402 0.0144 1.402 0.0144 +CGO CAG CAH SINGLE y 1.420 0.0100 1.420 0.0100 +CGO CAH CAI DOUBLE y 1.432 0.0100 1.432 0.0100 +CGO CAH CAM SINGLE y 1.427 0.0100 1.427 0.0100 +CGO CAI CAJ SINGLE y 1.386 0.0152 1.386 0.0152 +CGO CAJ CAO DOUBLE y 1.393 0.0100 1.393 0.0100 +CGO CAK CAL DOUBLE y 1.365 0.0101 1.365 0.0101 +CGO CAL CAM SINGLE y 1.414 0.0107 1.414 0.0107 +CGO CAM CAN DOUBLE y 1.455 0.0100 1.455 0.0100 +CGO CAN CAO SINGLE y 1.408 0.0200 1.408 0.0200 +CGO CAN NAV SINGLE n 1.348 0.0126 1.348 0.0126 +CGO CAO NAP SINGLE n 1.419 0.0141 1.419 0.0141 +CGO NAP NAQ DOUBLE n 1.247 0.0200 1.247 0.0200 +CGO NAQ CAR SINGLE n 1.439 0.0200 1.439 0.0200 +CGO CAR CAS DOUBLE y 1.390 0.0123 1.390 0.0123 +CGO CAR CAW SINGLE y 1.390 0.0123 1.390 0.0123 +CGO CAS CAT SINGLE y 1.385 0.0142 1.385 0.0142 +CGO CAT CAY DOUBLE y 1.396 0.0101 1.396 0.0101 +CGO OAU SBC SINGLE n 1.452 0.0100 1.452 0.0100 +CGO CAW CAX DOUBLE y 1.385 0.0142 1.385 0.0142 +CGO CAX CAY SINGLE y 1.396 0.0101 1.396 0.0101 +CGO CAY CAZ SINGLE n 1.486 0.0108 1.486 0.0108 +CGO CAZ CBA DOUBLE y 1.396 0.0101 1.396 0.0101 +CGO CAZ CBG SINGLE y 1.396 0.0101 1.396 0.0101 +CGO CBA CBB SINGLE y 1.385 0.0142 1.385 0.0142 +CGO CBB CBI DOUBLE y 1.390 0.0123 1.390 0.0123 +CGO SBC OBE DOUBLE n 1.452 0.0100 1.452 0.0100 +CGO SBC OBF DOUBLE n 1.452 0.0100 1.452 0.0100 +CGO SBC CBR SINGLE n 1.783 0.0100 1.783 0.0100 +CGO NBD CBM SINGLE n 1.348 0.0126 1.348 0.0126 +CGO CBG CBH DOUBLE y 1.385 0.0142 1.385 0.0142 +CGO CBH CBI SINGLE y 1.390 0.0123 1.390 0.0123 +CGO CBI NBJ SINGLE n 1.439 0.0200 1.439 0.0200 +CGO NBJ NBK DOUBLE n 1.247 0.0200 1.247 0.0200 +CGO NBK CBL SINGLE n 1.419 0.0141 1.419 0.0141 +CGO CBL CBM DOUBLE y 1.408 0.0200 1.408 0.0200 +CGO CBL CBQ SINGLE y 1.393 0.0100 1.393 0.0100 +CGO CBM CBN SINGLE y 1.455 0.0100 1.455 0.0100 +CGO CBN CBO DOUBLE y 1.414 0.0107 1.414 0.0107 +CGO CBN CBS SINGLE y 1.427 0.0100 1.427 0.0100 +CGO CBO CBP SINGLE y 1.365 0.0101 1.365 0.0101 +CGO CBQ CBR DOUBLE y 1.386 0.0152 1.386 0.0152 +CGO CBR CBS SINGLE y 1.432 0.0100 1.432 0.0100 +CGO CBS CBT DOUBLE y 1.420 0.0100 1.420 0.0100 +CGO CAB HAB SINGLE n 1.085 0.0150 0.944 0.0200 +CGO CAF HAF SINGLE n 1.085 0.0150 0.944 0.0200 +CGO CAG HAG SINGLE n 1.085 0.0150 0.938 0.0136 +CGO CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0153 +CGO CAK HAK SINGLE n 1.085 0.0150 0.944 0.0200 +CGO CAL HAL SINGLE n 1.085 0.0150 0.942 0.0145 +CGO CAS HAS SINGLE n 1.085 0.0150 0.942 0.0189 +CGO CAT HAT SINGLE n 1.085 0.0150 0.946 0.0100 +CGO NAV HNAV SINGLE n 1.013 0.0120 0.881 0.0200 +CGO NAV HNAA SINGLE n 1.013 0.0120 0.881 0.0200 +CGO CAW HAW SINGLE n 1.085 0.0150 0.942 0.0189 +CGO CAX HAX SINGLE n 1.085 0.0150 0.946 0.0100 +CGO CBA HBA SINGLE n 1.085 0.0150 0.946 0.0100 +CGO CBB HBB SINGLE n 1.085 0.0150 0.942 0.0189 +CGO NBD HNBD SINGLE n 1.013 0.0120 0.881 0.0200 +CGO NBD HNBA SINGLE n 1.013 0.0120 0.881 0.0200 +CGO CBG HBG SINGLE n 1.085 0.0150 0.946 0.0100 +CGO CBH HBH SINGLE n 1.085 0.0150 0.942 0.0189 +CGO CBO HBO SINGLE n 1.085 0.0150 0.942 0.0145 +CGO CBP HBP SINGLE n 1.085 0.0150 0.944 0.0200 +CGO CBQ HBQ SINGLE n 1.085 0.0150 0.942 0.0153 +CGO CBT HBT SINGLE n 1.085 0.0150 0.938 0.0136 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CGO NAA OAA SAD 109.47 5.0 +CGO NAU OAU SBC 109.47 5.0 +CGO CBP CAB CBT 120.306 1.50 +CGO CBP CAB HAB 119.832 1.50 +CGO CBT CAB HAB 119.862 1.50 +CGO OAA SAD OAC 112.491 1.50 +CGO OAA SAD OAE 112.491 1.50 +CGO OAA SAD CAI 106.255 1.50 +CGO OAC SAD OAE 112.491 1.50 +CGO OAC SAD CAI 106.255 1.50 +CGO OAE SAD CAI 106.255 1.50 +CGO CAG CAF CAK 120.306 1.50 +CGO CAG CAF HAF 119.862 1.50 +CGO CAK CAF HAF 119.832 1.50 +CGO CAF CAG CAH 120.775 1.50 +CGO CAF CAG HAG 119.634 1.50 +CGO CAH CAG HAG 119.590 1.50 +CGO CAG CAH CAI 123.514 1.50 +CGO CAG CAH CAM 118.680 1.50 +CGO CAI CAH CAM 117.806 1.50 +CGO SAD CAI CAH 121.023 1.50 +CGO SAD CAI CAJ 117.724 1.50 +CGO CAH CAI CAJ 121.252 1.50 +CGO CAI CAJ CAO 121.053 1.50 +CGO CAI CAJ HAJ 119.468 1.50 +CGO CAO CAJ HAJ 119.479 1.50 +CGO CAF CAK CAL 120.306 1.50 +CGO CAF CAK HAK 119.832 1.50 +CGO CAL CAK HAK 119.862 1.50 +CGO CAK CAL CAM 120.826 1.50 +CGO CAK CAL HAL 119.634 1.50 +CGO CAM CAL HAL 119.547 1.50 +CGO CAH CAM CAL 119.100 1.50 +CGO CAH CAM CAN 119.624 1.57 +CGO CAL CAM CAN 121.276 2.12 +CGO CAM CAN CAO 119.988 1.50 +CGO CAM CAN NAV 120.201 3.00 +CGO CAO CAN NAV 119.811 3.00 +CGO CAJ CAO CAN 120.277 3.00 +CGO CAJ CAO NAP 120.556 3.00 +CGO CAN CAO NAP 119.167 3.00 +CGO CAO NAP NAQ 113.943 3.00 +CGO NAP NAQ CAR 113.325 3.00 +CGO NAQ CAR CAS 120.165 3.00 +CGO NAQ CAR CAW 120.165 3.00 +CGO CAS CAR CAW 119.670 1.50 +CGO CAR CAS CAT 119.926 1.50 +CGO CAR CAS HAS 120.024 1.50 +CGO CAT CAS HAS 120.050 1.50 +CGO CAS CAT CAY 121.434 1.50 +CGO CAS CAT HAT 119.132 1.50 +CGO CAY CAT HAT 119.434 1.50 +CGO CAN NAV HNAV 120.127 3.00 +CGO CAN NAV HNAA 120.127 3.00 +CGO HNAV NAV HNAA 119.747 3.00 +CGO CAR CAW CAX 119.926 1.50 +CGO CAR CAW HAW 120.024 1.50 +CGO CAX CAW HAW 120.050 1.50 +CGO CAW CAX CAY 121.434 1.50 +CGO CAW CAX HAX 119.132 1.50 +CGO CAY CAX HAX 119.434 1.50 +CGO CAT CAY CAX 117.611 1.50 +CGO CAT CAY CAZ 121.195 1.50 +CGO CAX CAY CAZ 121.195 1.50 +CGO CAY CAZ CBA 121.195 1.50 +CGO CAY CAZ CBG 121.195 1.50 +CGO CBA CAZ CBG 117.611 1.50 +CGO CAZ CBA CBB 121.434 1.50 +CGO CAZ CBA HBA 119.434 1.50 +CGO CBB CBA HBA 119.132 1.50 +CGO CBA CBB CBI 119.926 1.50 +CGO CBA CBB HBB 120.050 1.50 +CGO CBI CBB HBB 120.024 1.50 +CGO OAU SBC OBE 112.491 1.50 +CGO OAU SBC OBF 112.491 1.50 +CGO OAU SBC CBR 106.255 1.50 +CGO OBE SBC OBF 112.491 1.50 +CGO OBE SBC CBR 106.255 1.50 +CGO OBF SBC CBR 106.255 1.50 +CGO CBM NBD HNBD 120.127 3.00 +CGO CBM NBD HNBA 120.127 3.00 +CGO HNBD NBD HNBA 119.747 3.00 +CGO CAZ CBG CBH 121.434 1.50 +CGO CAZ CBG HBG 119.434 1.50 +CGO CBH CBG HBG 119.132 1.50 +CGO CBG CBH CBI 119.926 1.50 +CGO CBG CBH HBH 120.050 1.50 +CGO CBI CBH HBH 120.024 1.50 +CGO CBB CBI CBH 119.670 1.50 +CGO CBB CBI NBJ 120.165 3.00 +CGO CBH CBI NBJ 120.165 3.00 +CGO CBI NBJ NBK 113.325 3.00 +CGO NBJ NBK CBL 113.943 3.00 +CGO NBK CBL CBM 119.167 3.00 +CGO NBK CBL CBQ 120.556 3.00 +CGO CBM CBL CBQ 120.277 3.00 +CGO NBD CBM CBL 119.811 3.00 +CGO NBD CBM CBN 120.201 3.00 +CGO CBL CBM CBN 119.988 1.50 +CGO CBM CBN CBO 121.276 2.12 +CGO CBM CBN CBS 119.624 1.57 +CGO CBO CBN CBS 119.100 1.50 +CGO CBN CBO CBP 120.826 1.50 +CGO CBN CBO HBO 119.547 1.50 +CGO CBP CBO HBO 119.634 1.50 +CGO CAB CBP CBO 120.306 1.50 +CGO CAB CBP HBP 119.832 1.50 +CGO CBO CBP HBP 119.862 1.50 +CGO CBL CBQ CBR 121.053 1.50 +CGO CBL CBQ HBQ 119.479 1.50 +CGO CBR CBQ HBQ 119.468 1.50 +CGO SBC CBR CBQ 117.724 1.50 +CGO SBC CBR CBS 121.023 1.50 +CGO CBQ CBR CBS 121.252 1.50 +CGO CBN CBS CBR 117.806 1.50 +CGO CBN CBS CBT 118.680 1.50 +CGO CBR CBS CBT 123.514 1.50 +CGO CAB CBT CBS 120.775 1.50 +CGO CAB CBT HBT 119.634 1.50 +CGO CBS CBT HBT 119.590 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CGO const_37 CAF CAK CAL CAM 0.000 0.0 1 +CGO const_40 HAK CAK CAL HAL 0.000 0.0 1 +CGO const_33 CAK CAL CAM CAH 0.000 0.0 1 +CGO const_36 HAL CAL CAM CAN 0.000 0.0 1 +CGO const_57 CAH CAM CAN CAO 0.000 0.0 1 +CGO const_60 CAL CAM CAN NAV 0.000 0.0 1 +CGO const_53 CAM CAN CAO CAJ 0.000 0.0 1 +CGO const_56 NAV CAN CAO NAP 0.000 0.0 1 +CGO sp2_sp2_125 CAM CAN NAV HNAV 180.000 5.0 2 +CGO sp2_sp2_128 CAO CAN NAV HNAA 180.000 5.0 2 +CGO sp2_sp2_129 CAJ CAO NAP NAQ 180.000 5.0 2 +CGO sp2_sp2_131 CAO NAP NAQ CAR 180.000 5.0 2 +CGO sp2_sp2_132 CAS CAR NAQ NAP 180.000 5.0 2 +CGO const_61 CAW CAR CAS CAT 0.000 0.0 1 +CGO const_64 NAQ CAR CAS HAS 0.000 0.0 1 +CGO const_134 CAS CAR CAW CAX 0.000 0.0 1 +CGO const_137 NAQ CAR CAW HAW 0.000 0.0 1 +CGO const_65 CAR CAS CAT CAY 0.000 0.0 1 +CGO const_68 HAS CAS CAT HAT 0.000 0.0 1 +CGO const_69 CAS CAT CAY CAX 0.000 0.0 1 +CGO const_72 HAT CAT CAY CAZ 0.000 0.0 1 +CGO const_sp2_sp2_1 CBT CAB CBP CBO 0.000 0.0 1 +CGO const_sp2_sp2_4 HAB CAB CBP HBP 0.000 0.0 1 +CGO const_117 CBP CAB CBT CBS 0.000 0.0 1 +CGO const_120 HAB CAB CBT HBT 0.000 0.0 1 +CGO const_77 CAR CAW CAX CAY 0.000 0.0 1 +CGO const_80 HAW CAW CAX HAX 0.000 0.0 1 +CGO const_73 CAW CAX CAY CAT 0.000 0.0 1 +CGO const_76 HAX CAX CAY CAZ 0.000 0.0 1 +CGO sp2_sp2_138 CAT CAY CAZ CBA 180.000 5.0 2 +CGO sp2_sp2_141 CAX CAY CAZ CBG 180.000 5.0 2 +CGO const_81 CBG CAZ CBA CBB 0.000 0.0 1 +CGO const_84 CAY CAZ CBA HBA 0.000 0.0 1 +CGO const_142 CBA CAZ CBG CBH 0.000 0.0 1 +CGO const_145 CAY CAZ CBG HBG 0.000 0.0 1 +CGO const_85 CAZ CBA CBB CBI 0.000 0.0 1 +CGO const_88 HBA CBA CBB HBB 0.000 0.0 1 +CGO const_89 CBA CBB CBI CBH 0.000 0.0 1 +CGO const_92 HBB CBB CBI NBJ 0.000 0.0 1 +CGO sp2_sp3_9 CBQ CBR SBC OAU 30.000 20.0 6 +CGO sp2_sp2_146 CBL CBM NBD HNBD 180.000 5.0 2 +CGO sp2_sp2_149 CBN CBM NBD HNBA 180.000 5.0 2 +CGO const_97 CAZ CBG CBH CBI 0.000 0.0 1 +CGO const_100 HBG CBG CBH HBH 0.000 0.0 1 +CGO const_93 CBG CBH CBI CBB 0.000 0.0 1 +CGO const_96 HBH CBH CBI NBJ 0.000 0.0 1 +CGO sp2_sp2_150 CBB CBI NBJ NBK 180.000 5.0 2 +CGO sp2_sp2_152 CBI NBJ NBK CBL 180.000 5.0 2 +CGO sp2_sp2_153 CBM CBL NBK NBJ 180.000 5.0 2 +CGO const_101 CBQ CBL CBM CBN 0.000 0.0 1 +CGO const_104 NBK CBL CBM NBD 0.000 0.0 1 +CGO const_155 CBM CBL CBQ CBR 0.000 0.0 1 +CGO const_158 NBK CBL CBQ HBQ 0.000 0.0 1 +CGO const_105 CBL CBM CBN CBS 0.000 0.0 1 +CGO const_108 NBD CBM CBN CBO 0.000 0.0 1 +CGO const_sp2_sp2_9 CBS CBN CBO CBP 0.000 0.0 1 +CGO const_12 CBM CBN CBO HBO 0.000 0.0 1 +CGO const_13 CBM CBN CBS CBR 0.000 0.0 1 +CGO const_16 CBO CBN CBS CBT 0.000 0.0 1 +CGO sp2_sp3_3 CAH CAI SAD OAA 30.000 20.0 6 +CGO const_sp2_sp2_5 CBN CBO CBP CAB 0.000 0.0 1 +CGO const_sp2_sp2_8 HBO CBO CBP HBP 0.000 0.0 1 +CGO const_113 CBL CBQ CBR CBS 0.000 0.0 1 +CGO const_116 HBQ CBQ CBR SBC 0.000 0.0 1 +CGO const_109 CBQ CBR CBS CBN 0.000 0.0 1 +CGO const_112 SBC CBR CBS CBT 0.000 0.0 1 +CGO const_17 CBN CBS CBT CAB 0.000 0.0 1 +CGO const_20 CBR CBS CBT HBT 0.000 0.0 1 +CGO const_121 CAG CAF CAK CAL 0.000 0.0 1 +CGO const_124 HAF CAF CAK HAK 0.000 0.0 1 +CGO const_21 CAK CAF CAG CAH 0.000 0.0 1 +CGO const_24 HAF CAF CAG HAG 0.000 0.0 1 +CGO const_25 CAF CAG CAH CAM 0.000 0.0 1 +CGO const_28 HAG CAG CAH CAI 0.000 0.0 1 +CGO const_29 CAG CAH CAM CAL 0.000 0.0 1 +CGO const_32 CAI CAH CAM CAN 0.000 0.0 1 +CGO const_41 CAM CAH CAI CAJ 0.000 0.0 1 +CGO const_44 CAG CAH CAI SAD 0.000 0.0 1 +CGO const_45 CAH CAI CAJ CAO 0.000 0.0 1 +CGO const_48 SAD CAI CAJ HAJ 0.000 0.0 1 +CGO const_49 CAI CAJ CAO CAN 0.000 0.0 1 +CGO const_52 HAJ CAJ CAO NAP 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CGO chir_1 SAD OAC OAE OAA both +CGO chir_2 SBC OBE OBF OAU both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CGO plan-1 CAF 0.020 +CGO plan-1 CAG 0.020 +CGO plan-1 CAH 0.020 +CGO plan-1 CAI 0.020 +CGO plan-1 CAK 0.020 +CGO plan-1 CAL 0.020 +CGO plan-1 CAM 0.020 +CGO plan-1 CAN 0.020 +CGO plan-1 HAF 0.020 +CGO plan-1 HAG 0.020 +CGO plan-1 HAK 0.020 +CGO plan-1 HAL 0.020 +CGO plan-2 CAG 0.020 +CGO plan-2 CAH 0.020 +CGO plan-2 CAI 0.020 +CGO plan-2 CAJ 0.020 +CGO plan-2 CAL 0.020 +CGO plan-2 CAM 0.020 +CGO plan-2 CAN 0.020 +CGO plan-2 CAO 0.020 +CGO plan-2 HAJ 0.020 +CGO plan-2 NAP 0.020 +CGO plan-2 NAV 0.020 +CGO plan-2 SAD 0.020 +CGO plan-3 CAR 0.020 +CGO plan-3 CAS 0.020 +CGO plan-3 CAT 0.020 +CGO plan-3 CAW 0.020 +CGO plan-3 CAX 0.020 +CGO plan-3 CAY 0.020 +CGO plan-3 CAZ 0.020 +CGO plan-3 HAS 0.020 +CGO plan-3 HAT 0.020 +CGO plan-3 HAW 0.020 +CGO plan-3 HAX 0.020 +CGO plan-3 NAQ 0.020 +CGO plan-4 CAB 0.020 +CGO plan-4 CBM 0.020 +CGO plan-4 CBN 0.020 +CGO plan-4 CBO 0.020 +CGO plan-4 CBP 0.020 +CGO plan-4 CBR 0.020 +CGO plan-4 CBS 0.020 +CGO plan-4 CBT 0.020 +CGO plan-4 HAB 0.020 +CGO plan-4 HBO 0.020 +CGO plan-4 HBP 0.020 +CGO plan-4 HBT 0.020 +CGO plan-5 CAY 0.020 +CGO plan-5 CAZ 0.020 +CGO plan-5 CBA 0.020 +CGO plan-5 CBB 0.020 +CGO plan-5 CBG 0.020 +CGO plan-5 CBH 0.020 +CGO plan-5 CBI 0.020 +CGO plan-5 HBA 0.020 +CGO plan-5 HBB 0.020 +CGO plan-5 HBG 0.020 +CGO plan-5 HBH 0.020 +CGO plan-5 NBJ 0.020 +CGO plan-6 CBL 0.020 +CGO plan-6 CBM 0.020 +CGO plan-6 CBN 0.020 +CGO plan-6 CBO 0.020 +CGO plan-6 CBQ 0.020 +CGO plan-6 CBR 0.020 +CGO plan-6 CBS 0.020 +CGO plan-6 CBT 0.020 +CGO plan-6 HBQ 0.020 +CGO plan-6 NBD 0.020 +CGO plan-6 NBK 0.020 +CGO plan-6 SBC 0.020 +CGO plan-7 CAN 0.020 +CGO plan-7 HNAA 0.020 +CGO plan-7 HNAV 0.020 +CGO plan-7 NAV 0.020 +CGO plan-8 CBM 0.020 +CGO plan-8 HNBA 0.020 +CGO plan-8 HNBD 0.020 +CGO plan-8 NBD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CGO ring-1 CAF YES +CGO ring-1 CAG YES +CGO ring-1 CAH YES +CGO ring-1 CAK YES +CGO ring-1 CAL YES +CGO ring-1 CAM YES +CGO ring-2 CAH YES +CGO ring-2 CAI YES +CGO ring-2 CAJ YES +CGO ring-2 CAM YES +CGO ring-2 CAN YES +CGO ring-2 CAO YES +CGO ring-3 CAR YES +CGO ring-3 CAS YES +CGO ring-3 CAT YES +CGO ring-3 CAW YES +CGO ring-3 CAX YES +CGO ring-3 CAY YES +CGO ring-4 CAB YES +CGO ring-4 CBN YES +CGO ring-4 CBO YES +CGO ring-4 CBP YES +CGO ring-4 CBS YES +CGO ring-4 CBT YES +CGO ring-5 CAZ YES +CGO ring-5 CBA YES +CGO ring-5 CBB YES +CGO ring-5 CBG YES +CGO ring-5 CBH YES +CGO ring-5 CBI YES +CGO ring-6 CBL YES +CGO ring-6 CBM YES +CGO ring-6 CBN YES +CGO ring-6 CBQ YES +CGO ring-6 CBR YES +CGO ring-6 CBS YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CGO acedrg 290 "dictionary generator" +CGO acedrg_database 12 "data source" +CGO rdkit 2019.09.1 "Chemoinformatics tool" +CGO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CGO servalcat 0.4.62 'optimization tool' diff --git a/c/CHL.cif b/c/CHL.cif index 747b239f5b..1e41909bce 100644 --- a/c/CHL.cif +++ b/c/CHL.cif @@ -7,154 +7,156 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CHL CHL 'CHLOROPHYLL B ' NON-POLYMER 136 66 . +CHL CHL "CHLOROPHYLL B" NON-POLYMER 135 65 . data_comp_CHL + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CHL O1D O O -0.500 0.000 0.000 0.000 -CHL CGD C C 0.000 0.211 1.205 0.261 -CHL O2D O O2 -0.500 -0.481 1.883 1.053 -CHL CED C CH3 0.000 -1.896 1.742 1.489 -CHL HED3 H H 0.000 -2.555 2.000 0.694 -CHL HED2 H H 0.000 -2.093 0.738 1.782 -CHL HED1 H H 0.000 -2.093 2.383 2.316 -CHL CBD C CH1 0.000 1.470 1.982 -0.261 -CHL HBD H H 0.000 1.310 3.066 -0.176 -CHL CAD C CR5 0.000 2.729 1.556 0.560 -CHL OBD O O 0.000 2.796 1.764 1.768 -CHL C3D C CR55 0.000 3.678 0.968 -0.355 -CHL C2D C CR5 0.000 4.937 0.455 -0.499 -CHL CMD C CH3 0.000 5.979 0.221 0.582 -CHL HMD3 H H 0.000 5.550 -0.332 1.377 -CHL HMD2 H H 0.000 6.796 -0.321 0.178 -CHL HMD1 H H 0.000 6.326 1.153 0.950 -CHL C1D C CR5 0.000 5.072 0.165 -1.917 -CHL CHD C C1 0.000 6.200 -0.378 -2.558 -CHL HHD H H 0.000 7.059 -0.576 -1.940 -CHL C4D C CR55 0.000 3.081 1.017 -1.650 -CHL ND N NR5 0.000 3.906 0.469 -2.585 -CHL MG MG MG 0.000 3.410 0.285 -4.522 -CHL NC N NR5 1.000 5.315 -0.505 -4.858 -CHL C4C C CR5 0.000 6.319 -0.689 -3.925 -CHL C3C C CR5 0.000 7.516 -1.134 -4.600 -CHL CAC C CH2 0.000 8.920 -1.286 -3.952 -CHL HAC1 H H 0.000 9.400 -2.180 -4.356 -CHL HAC2 H H 0.000 8.800 -1.396 -2.872 -CHL CBC C CH3 0.000 9.792 -0.056 -4.250 -CHL HBC3 H H 0.000 10.513 0.068 -3.482 -CHL HBC2 H H 0.000 10.289 -0.185 -5.178 -CHL HBC1 H H 0.000 9.183 0.812 -4.299 -CHL C2C C CR5 0.000 7.203 -1.296 -5.917 -CHL CMC C C1 0.000 7.991 -1.715 -7.068 -CHL HMC H H 0.000 8.998 -1.994 -6.808 -CHL OMC O O 0.000 7.760 -1.823 -8.274 -CHL C1C C CR5 0.000 5.817 -0.874 -6.085 -CHL CHC C C1 0.000 5.121 -0.732 -7.301 -CHL HHC H H 0.000 5.637 -1.071 -8.183 -CHL NB N NR5 0.000 3.009 0.281 -6.508 -CHL C4B C CR5 0.000 3.838 -0.201 -7.503 -CHL C3B C CR5 0.000 3.177 0.013 -8.794 -CHL CAB C C1 0.000 3.377 -0.358 -10.186 -CHL HAB H H 0.000 2.539 -0.271 -10.857 -CHL CBB C C2 0.000 4.546 -0.802 -10.689 -CHL HBB2 H H 0.000 4.630 -1.062 -11.736 -CHL HBB1 H H 0.000 5.415 -0.904 -10.052 -CHL C2B C CR5 0.000 2.019 0.693 -8.539 -CHL CMB C CH3 0.000 0.981 1.314 -9.504 -CHL HMB3 H H 0.000 1.469 1.949 -10.202 -CHL HMB2 H H 0.000 0.472 0.546 -10.032 -CHL HMB1 H H 0.000 0.272 1.884 -8.955 -CHL C1B C CR5 0.000 1.857 0.754 -7.103 -CHL CHB C C1 0.000 0.746 1.298 -6.454 -CHL HHB H H 0.000 -0.078 1.580 -7.088 -CHL CHA C CR5 0.000 1.824 1.611 -1.707 -CHL C1A C C 0.000 1.075 1.751 -2.900 -CHL NA N N 1.000 1.516 1.271 -4.122 -CHL C4A C C 0.000 0.569 1.520 -5.094 -CHL C3A C CH1 0.000 -0.710 2.025 -4.452 -CHL H3A H H 0.000 -1.100 2.894 -5.000 -CHL CMA C CH3 0.000 -1.752 0.909 -4.407 -CHL HMA3 H H 0.000 -2.319 0.918 -5.301 -CHL HMA2 H H 0.000 -1.264 -0.026 -4.308 -CHL HMA1 H H 0.000 -2.396 1.060 -3.580 -CHL C2A C CH1 0.000 -0.283 2.423 -3.069 -CHL H2A H H 0.000 -0.982 1.978 -2.347 -CHL CAA C CH2 0.000 -0.364 3.957 -2.943 -CHL HAA1 H H 0.000 -0.104 4.101 -1.892 -CHL HAA2 H H 0.000 -1.433 4.129 -3.079 -CHL CBA C CH2 0.000 0.436 4.953 -3.814 -CHL HBA1 H H 0.000 -0.289 5.588 -4.329 -CHL HBA2 H H 0.000 0.992 4.368 -4.549 -CHL CGA C C 0.000 1.391 5.813 -3.028 -CHL O1A O O -0.500 2.170 5.256 -2.223 -CHL O2A O O2 -0.500 1.419 7.061 -3.115 -CHL C1 C CH2 0.000 2.673 7.896 -2.766 -CHL H11 H H 0.000 3.395 7.260 -2.250 -CHL H12 H H 0.000 2.384 8.721 -2.111 -CHL C2 C C1 0.000 3.270 8.424 -3.973 -CHL H2 H H 0.000 4.241 8.018 -4.201 -CHL C3 C C 0.000 2.809 9.366 -4.897 -CHL C4 C CH3 0.000 1.477 10.149 -4.820 -CHL H43 H H 0.000 1.186 10.274 -3.805 -CHL H42 H H 0.000 1.591 11.107 -5.266 -CHL H41 H H 0.000 0.713 9.619 -5.334 -CHL C5 C CH2 0.000 3.512 9.664 -6.233 -CHL H51 H H 0.000 4.162 10.504 -5.979 -CHL H52 H H 0.000 2.691 10.018 -6.861 -CHL C6 C CH2 0.000 4.324 8.595 -6.998 -CHL H61 H H 0.000 5.270 8.630 -6.453 -CHL H62 H H 0.000 4.445 9.086 -7.966 -CHL C7 C CH2 0.000 3.908 7.132 -7.212 -CHL H71 H H 0.000 3.427 6.825 -6.281 -CHL H72 H H 0.000 4.841 6.578 -7.338 -CHL C8 C CH1 0.000 2.989 6.842 -8.375 -CHL H8 H H 0.000 2.432 7.748 -8.651 -CHL C9 C CH3 0.000 3.863 6.391 -9.537 -CHL H93 H H 0.000 3.760 7.072 -10.341 -CHL H92 H H 0.000 4.875 6.361 -9.226 -CHL H91 H H 0.000 3.561 5.425 -9.851 -CHL C10 C CH2 0.000 2.027 5.764 -7.891 -CHL H101 H H 0.000 1.935 5.923 -6.815 -CHL H102 H H 0.000 2.539 4.817 -8.076 -CHL C11 C CH2 0.000 0.636 5.724 -8.523 -CHL H111 H H 0.000 0.458 4.735 -8.949 -CHL H112 H H 0.000 0.574 6.476 -9.313 -CHL C12 C CH2 0.000 -0.417 6.017 -7.454 -CHL H121 H H 0.000 -0.403 7.103 -7.343 -CHL H122 H H 0.000 -0.024 5.555 -6.546 -CHL C13 C CH1 0.000 -1.850 5.545 -7.690 -CHL H13 H H 0.000 -1.694 4.669 -8.335 -CHL C14 C CH3 0.000 -2.687 6.456 -8.598 -CHL H143 H H 0.000 -3.105 7.243 -8.024 -CHL H142 H H 0.000 -2.070 6.864 -9.357 -CHL H141 H H 0.000 -3.467 5.894 -9.044 -CHL C15 C CH2 0.000 -2.512 4.909 -6.455 -CHL H151 H H 0.000 -1.646 4.735 -5.812 -CHL H152 H H 0.000 -2.859 3.957 -6.862 -CHL C16 C CH2 0.000 -3.638 5.559 -5.636 -CHL H161 H H 0.000 -4.402 4.785 -5.548 -CHL H162 H H 0.000 -4.012 6.368 -6.267 -CHL C17 C CH2 0.000 -3.301 6.108 -4.244 -CHL H171 H H 0.000 -2.302 5.694 -4.094 -CHL H172 H H 0.000 -4.017 5.562 -3.627 -CHL C18 C CH1 0.000 -3.307 7.595 -3.847 -CHL H18 H H 0.000 -4.004 7.679 -3.002 -CHL C20 C CH3 0.000 -3.696 8.699 -4.823 -CHL H203 H H 0.000 -4.018 9.550 -4.282 -CHL H202 H H 0.000 -2.859 8.954 -5.419 -CHL H201 H H 0.000 -4.482 8.358 -5.445 -CHL C19 C CH3 0.000 -1.965 8.042 -3.324 -CHL H193 H H 0.000 -1.842 7.693 -2.333 -CHL H192 H H 0.000 -1.200 7.646 -3.938 -CHL H191 H H 0.000 -1.919 9.099 -3.337 +CHL MG MG MG MG 2.00 71.446 51.080 38.912 +CHL CHA CHA C CR5 0 70.508 52.636 35.996 +CHL CHB CHB C C1 0 74.066 53.180 39.130 +CHL CHC CHC C C1 0 71.724 50.093 42.108 +CHL CHD CHD C C1 0 68.502 49.167 38.899 +CHL NA NA N NRD5 0 72.308 52.477 37.576 +CHL C1A C1A C CR5 0 71.740 53.075 36.467 +CHL C2A C2A C CH1 0 72.606 54.194 35.896 +CHL C3A C3A C CH1 0 73.937 53.971 36.689 +CHL C4A C4A C CR5 0 73.429 53.163 37.874 +CHL CMA CMA C CH3 0 75.022 53.246 35.888 +CHL CAA CAA C CH2 0 72.029 55.628 35.968 +CHL CBA CBA C CH2 0 71.384 56.064 37.288 +CHL CGA CGA C C 0 70.695 57.390 37.176 +CHL O1A O1A O O 0 69.647 57.571 36.594 +CHL O2A O2A O O 0 71.373 58.362 37.835 +CHL NB NB N NRD5 -1 72.746 51.569 40.431 +CHL C1B C1B C CR5 0 73.730 52.492 40.363 +CHL C2B C2B C CR5 0 74.290 52.648 41.626 +CHL C3B C3B C CR5 0 73.637 51.745 42.507 +CHL C4B C4B C CR5 0 72.651 51.119 41.743 +CHL CMB CMB C CH3 0 75.413 53.575 42.006 +CHL CAB CAB C C1 0 73.944 51.637 43.956 +CHL CBB CBB C C2 0 73.212 51.289 44.988 +CHL NC NC N NRD5 0 70.670 49.447 39.994 +CHL C1C C1C C CR5 0 70.989 49.218 41.301 +CHL C2C C2C C CR5 0 70.471 47.897 41.662 +CHL C3C C3C C CR5 0 69.419 47.670 40.752 +CHL C4C C4C C CR5 0 69.475 48.798 39.827 +CHL CMC CMC C C1 0 70.966 47.017 42.715 +CHL OMC OMC O O 0 71.897 47.233 43.460 +CHL CAC CAC C CH2 0 68.457 46.508 40.700 +CHL CBC CBC C CH3 0 67.209 46.739 41.534 +CHL ND ND N NRD5 -1 69.784 50.830 37.727 +CHL C1D C1D C CR5 0 68.617 50.106 37.847 +CHL C2D C2D C CR5 0 67.739 50.479 36.804 +CHL C3D C3D C CR55 0 68.424 51.471 36.046 +CHL C4D C4D C CR55 0 69.663 51.655 36.641 +CHL CMD CMD C CH3 0 66.365 49.964 36.525 +CHL CAD CAD C CR5 0 68.339 52.372 34.890 +CHL OBD OBD O O 0 67.400 52.626 34.148 +CHL CBD CBD C CH1 0 69.766 53.030 34.726 +CHL CGD CGD C C 0 70.418 52.479 33.468 +CHL O1D O1D O O 0 70.893 51.378 33.384 +CHL O2D O2D O O 0 70.365 53.346 32.445 +CHL CED CED C CH3 0 71.616 53.924 31.988 +CHL C1 C1 C CH2 0 71.437 59.742 37.383 +CHL C2 C2 C C1 0 70.184 60.438 37.799 +CHL C3 C3 C C 0 69.690 60.582 39.033 +CHL C4 C4 C CH3 0 70.496 60.804 40.294 +CHL C5 C5 C CH2 0 68.198 60.400 39.244 +CHL C6 C6 C CH2 0 67.376 61.690 39.201 +CHL C7 C7 C CH2 0 66.564 62.033 40.460 +CHL C8 C8 C CH1 0 66.029 63.496 40.508 +CHL C9 C9 C CH3 0 66.940 64.410 41.367 +CHL C10 C10 C CH2 0 64.524 63.658 40.878 +CHL C11 C11 C CH2 0 63.796 64.786 40.125 +CHL C12 C12 C CH2 0 62.342 65.047 40.547 +CHL C13 C13 C CH1 0 61.646 66.235 39.808 +CHL C14 C14 C CH3 0 61.878 67.592 40.528 +CHL C15 C15 C CH2 0 60.160 66.024 39.386 +CHL C16 C16 C CH2 0 59.148 65.694 40.506 +CHL C17 C17 C CH2 0 57.687 65.505 40.050 +CHL C18 C18 C CH1 0 56.771 66.759 40.086 +CHL C19 C19 C CH3 0 55.712 66.683 41.204 +CHL C20 C20 C CH3 0 56.119 67.068 38.724 +CHL H1 H1 H H 0 74.826 53.736 39.193 +CHL H2 H2 H H 0 71.702 49.898 43.031 +CHL H3 H3 H H 0 67.674 48.702 38.945 +CHL H67 H67 H H 0 72.742 54.001 34.931 +CHL H68 H68 H H 0 74.345 54.823 36.999 +CHL H4 H4 H H 0 75.820 53.139 36.438 +CHL H5 H5 H H 0 75.251 53.763 35.093 +CHL H6 H6 H H 0 74.703 52.364 35.618 +CHL H7 H7 H H 0 71.355 55.716 35.256 +CHL H8 H8 H H 0 72.754 56.263 35.757 +CHL H9 H9 H H 0 72.074 56.112 37.984 +CHL H10 H10 H H 0 70.725 55.393 37.568 +CHL H11 H11 H H 0 75.258 53.934 42.895 +CHL H12 H12 H H 0 75.463 54.311 41.377 +CHL H13 H13 H H 0 76.253 53.088 41.998 +CHL H14 H14 H H 0 74.802 51.936 44.214 +CHL H15 H15 H H 0 73.590 51.292 45.852 +CHL H16 H16 H H 0 72.315 51.029 44.869 +CHL H17 H17 H H 0 70.500 46.169 42.811 +CHL H18 H18 H H 0 68.898 45.686 41.022 +CHL H19 H19 H H 0 68.181 46.334 39.768 +CHL H20 H20 H H 0 66.627 45.961 41.474 +CHL H21 H21 H H 0 66.735 47.523 41.203 +CHL H22 H22 H H 0 67.460 46.883 42.464 +CHL H23 H23 H H 0 65.840 50.658 36.094 +CHL H24 H24 H H 0 65.938 49.708 37.360 +CHL H25 H25 H H 0 66.421 49.190 35.940 +CHL H26 H26 H H 0 69.715 54.022 34.665 +CHL H27 H27 H H 0 72.016 54.440 32.707 +CHL H28 H28 H H 0 71.445 54.506 31.230 +CHL H29 H29 H H 0 72.223 53.214 31.720 +CHL H30 H30 H H 0 71.527 59.766 36.406 +CHL H31 H31 H H 0 72.218 60.184 37.783 +CHL H32 H32 H H 0 69.607 60.647 37.082 +CHL H33 H33 H H 0 71.414 61.019 40.071 +CHL H34 H34 H H 0 70.479 60.001 40.837 +CHL H35 H35 H H 0 70.117 61.540 40.801 +CHL H36 H36 H H 0 68.048 59.957 40.103 +CHL H37 H37 H H 0 67.853 59.802 38.551 +CHL H38 H38 H H 0 66.755 61.620 38.443 +CHL H39 H39 H H 0 67.987 62.436 39.005 +CHL H40 H40 H H 0 67.128 61.871 41.249 +CHL H41 H41 H H 0 65.809 61.408 40.512 +CHL H42 H42 H H 0 66.098 63.827 39.572 +CHL H43 H43 H H 0 66.615 65.326 41.334 +CHL H44 H44 H H 0 67.850 64.382 41.025 +CHL H45 H45 H H 0 66.935 64.102 42.290 +CHL H46 H46 H H 0 64.446 63.825 41.843 +CHL H47 H47 H H 0 64.052 62.817 40.689 +CHL H48 H48 H H 0 63.805 64.570 39.165 +CHL H49 H49 H H 0 64.307 65.618 40.239 +CHL H50 H50 H H 0 62.324 65.216 41.516 +CHL H51 H51 H H 0 61.828 64.226 40.385 +CHL H52 H52 H H 0 62.106 66.299 38.929 +CHL H53 H53 H H 0 61.481 68.313 40.010 +CHL H54 H54 H H 0 62.832 67.755 40.621 +CHL H55 H55 H H 0 61.469 67.569 41.410 +CHL H56 H56 H H 0 60.134 65.291 38.732 +CHL H69 H69 H H 0 59.850 66.833 38.922 +CHL H57 H57 H H 0 59.181 66.405 41.183 +CHL H70 H70 H H 0 59.432 64.866 40.948 +CHL H58 H58 H H 0 57.289 64.809 40.618 +CHL H59 H59 H H 0 57.697 65.147 39.135 +CHL H60 H60 H H 0 57.343 67.542 40.299 +CHL H61 H61 H H 0 55.185 67.501 41.216 +CHL H62 H62 H H 0 56.153 66.575 42.064 +CHL H63 H63 H H 0 55.123 65.924 41.048 +CHL H64 H64 H H 0 55.549 66.326 38.456 +CHL H65 H65 H H 0 56.812 67.198 38.054 +CHL H66 H66 H H 0 55.585 67.879 38.790 loop_ _chem_comp_tree.comp_id @@ -162,305 +164,446 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CHL O1D n/a CGD START -CHL CGD O1D CBD . -CHL O2D CGD CED . -CHL CED O2D HED1 . -CHL HED3 CED . . -CHL HED2 CED . . -CHL HED1 CED . . -CHL CBD CGD CHA . -CHL HBD CBD . . -CHL CAD CBD C3D . -CHL OBD CAD . . -CHL C3D CAD C4D . -CHL C2D C3D C1D . -CHL CMD C2D HMD1 . -CHL HMD3 CMD . . -CHL HMD2 CMD . . -CHL HMD1 CMD . . -CHL C1D C2D CHD . -CHL CHD C1D HHD . -CHL HHD CHD . . -CHL C4D C3D ND . -CHL ND C4D MG . -CHL MG ND NB . -CHL NC MG C4C . -CHL C4C NC C3C . -CHL C3C C4C C2C . -CHL CAC C3C CBC . -CHL HAC1 CAC . . -CHL HAC2 CAC . . -CHL CBC CAC HBC1 . -CHL HBC3 CBC . . -CHL HBC2 CBC . . -CHL HBC1 CBC . . -CHL C2C C3C C1C . -CHL CMC C2C OMC . -CHL HMC CMC . . -CHL OMC CMC . . -CHL C1C C2C CHC . -CHL CHC C1C HHC . -CHL HHC CHC . . -CHL NB MG C4B . -CHL C4B NB C3B . -CHL C3B C4B C2B . -CHL CAB C3B CBB . -CHL HAB CAB . . -CHL CBB CAB HBB1 . -CHL HBB2 CBB . . -CHL HBB1 CBB . . -CHL C2B C3B C1B . -CHL CMB C2B HMB1 . -CHL HMB3 CMB . . -CHL HMB2 CMB . . -CHL HMB1 CMB . . -CHL C1B C2B CHB . -CHL CHB C1B HHB . -CHL HHB CHB . . -CHL CHA CBD C1A . -CHL C1A CHA NA . -CHL NA C1A C4A . -CHL C4A NA C3A . -CHL C3A C4A C2A . -CHL H3A C3A . . -CHL CMA C3A HMA1 . -CHL HMA3 CMA . . -CHL HMA2 CMA . . -CHL HMA1 CMA . . -CHL C2A C3A CAA . -CHL H2A C2A . . -CHL CAA C2A CBA . -CHL HAA1 CAA . . -CHL HAA2 CAA . . -CHL CBA CAA CGA . -CHL HBA1 CBA . . -CHL HBA2 CBA . . -CHL CGA CBA O2A . -CHL O1A CGA . . -CHL O2A CGA C1 . -CHL C1 O2A C2 . -CHL H11 C1 . . -CHL H12 C1 . . -CHL C2 C1 C3 . -CHL H2 C2 . . -CHL C3 C2 C5 . -CHL C4 C3 H41 . -CHL H43 C4 . . -CHL H42 C4 . . -CHL H41 C4 . . -CHL C5 C3 C6 . -CHL H51 C5 . . -CHL H52 C5 . . -CHL C6 C5 C7 . -CHL H61 C6 . . -CHL H62 C6 . . -CHL C7 C6 C8 . -CHL H71 C7 . . -CHL H72 C7 . . -CHL C8 C7 C10 . -CHL H8 C8 . . -CHL C9 C8 H91 . -CHL H93 C9 . . -CHL H92 C9 . . -CHL H91 C9 . . -CHL C10 C8 C11 . -CHL H101 C10 . . -CHL H102 C10 . . -CHL C11 C10 C12 . -CHL H111 C11 . . -CHL H112 C11 . . -CHL C12 C11 C13 . -CHL H121 C12 . . -CHL H122 C12 . . -CHL C13 C12 C15 . -CHL H13 C13 . . -CHL C14 C13 H141 . -CHL H143 C14 . . -CHL H142 C14 . . -CHL H141 C14 . . -CHL C15 C13 C16 . -CHL H151 C15 . . -CHL H152 C15 . . -CHL C16 C15 C17 . -CHL H161 C16 . . -CHL H162 C16 . . -CHL C17 C16 C18 . -CHL H171 C17 . . -CHL H172 C17 . . -CHL C18 C17 C19 . -CHL H18 C18 . . -CHL C20 C18 H201 . -CHL H203 C20 . . -CHL H202 C20 . . -CHL H201 C20 . . -CHL C19 C18 H191 . -CHL H193 C19 . . -CHL H192 C19 . . -CHL H191 C19 . END -CHL MG NA . ADD -CHL CHA C4D . ADD -CHL CHB C4A . ADD -CHL CHC C4B . ADD -CHL CHD C4C . ADD -CHL C1A C2A . ADD -CHL NB C1B . ADD -CHL NC C1C . ADD -CHL ND C1D . ADD +CHL O1D n/a CGD START +CHL CGD O1D CBD . +CHL O2D CGD CED . +CHL CED O2D HED1 . +CHL HED3 CED . . +CHL HED2 CED . . +CHL HED1 CED . . +CHL CBD CGD CHA . +CHL HBD CBD . . +CHL CAD CBD C3D . +CHL OBD CAD . . +CHL C3D CAD C4D . +CHL C2D C3D C1D . +CHL CMD C2D HMD1 . +CHL HMD3 CMD . . +CHL HMD2 CMD . . +CHL HMD1 CMD . . +CHL C1D C2D CHD . +CHL CHD C1D HHD . +CHL HHD CHD . . +CHL C4D C3D ND . +CHL ND C4D MG . +CHL MG ND NB . +CHL NC MG C4C . +CHL C4C NC C3C . +CHL C3C C4C C2C . +CHL CAC C3C CBC . +CHL HAC1 CAC . . +CHL HAC2 CAC . . +CHL CBC CAC HBC1 . +CHL HBC3 CBC . . +CHL HBC2 CBC . . +CHL HBC1 CBC . . +CHL C2C C3C C1C . +CHL CMC C2C OMC . +CHL HMC CMC . . +CHL OMC CMC . . +CHL C1C C2C CHC . +CHL CHC C1C HHC . +CHL HHC CHC . . +CHL NB MG C4B . +CHL C4B NB C3B . +CHL C3B C4B C2B . +CHL CAB C3B CBB . +CHL HAB CAB . . +CHL CBB CAB HBB1 . +CHL HBB2 CBB . . +CHL HBB1 CBB . . +CHL C2B C3B C1B . +CHL CMB C2B HMB1 . +CHL HMB3 CMB . . +CHL HMB2 CMB . . +CHL HMB1 CMB . . +CHL C1B C2B CHB . +CHL CHB C1B HHB . +CHL HHB CHB . . +CHL CHA CBD C1A . +CHL C1A CHA NA . +CHL NA C1A C4A . +CHL C4A NA C3A . +CHL C3A C4A C2A . +CHL H3A C3A . . +CHL CMA C3A HMA1 . +CHL HMA3 CMA . . +CHL HMA2 CMA . . +CHL HMA1 CMA . . +CHL C2A C3A CAA . +CHL H2A C2A . . +CHL CAA C2A CBA . +CHL HAA1 CAA . . +CHL HAA2 CAA . . +CHL CBA CAA CGA . +CHL HBA1 CBA . . +CHL HBA2 CBA . . +CHL CGA CBA O2A . +CHL O1A CGA . . +CHL O2A CGA C1 . +CHL C1 O2A C2 . +CHL H11 C1 . . +CHL H12 C1 . . +CHL C2 C1 C3 . +CHL H2 C2 . . +CHL C3 C2 C5 . +CHL C4 C3 H41 . +CHL H43 C4 . . +CHL H42 C4 . . +CHL H41 C4 . . +CHL C5 C3 C6 . +CHL H51 C5 . . +CHL H52 C5 . . +CHL C6 C5 C7 . +CHL H61 C6 . . +CHL H62 C6 . . +CHL C7 C6 C8 . +CHL H71 C7 . . +CHL H72 C7 . . +CHL C8 C7 C10 . +CHL H8 C8 . . +CHL C9 C8 H91 . +CHL H93 C9 . . +CHL H92 C9 . . +CHL H91 C9 . . +CHL C10 C8 C11 . +CHL H101 C10 . . +CHL H102 C10 . . +CHL C11 C10 C12 . +CHL H111 C11 . . +CHL H112 C11 . . +CHL C12 C11 C13 . +CHL H121 C12 . . +CHL H122 C12 . . +CHL C13 C12 C15 . +CHL H13 C13 . . +CHL C14 C13 H141 . +CHL H143 C14 . . +CHL H142 C14 . . +CHL H141 C14 . . +CHL C15 C13 C16 . +CHL H151 C15 . . +CHL H152 C15 . . +CHL C16 C15 C17 . +CHL H161 C16 . . +CHL H162 C16 . . +CHL C17 C16 C18 . +CHL H171 C17 . . +CHL H172 C17 . . +CHL C18 C17 C19 . +CHL H18 C18 . . +CHL C20 C18 H201 . +CHL H203 C20 . . +CHL H202 C20 . . +CHL H201 C20 . . +CHL C19 C18 H191 . +CHL H193 C19 . . +CHL H192 C19 . . +CHL H191 C19 . END +CHL MG NA . ADD +CHL CHA C4D . ADD +CHL CHB C4A . ADD +CHL CHC C4B . ADD +CHL CHD C4C . ADD +CHL C1A C2A . ADD +CHL NB C1B . ADD +CHL NC C1C . ADD +CHL ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CHL CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +CHL CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CHL CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CHL CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CHL NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +CHL C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +CHL C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +CHL C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +CHL C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +CHL CMA C(C[5]C[5]2H)(H)3 +CHL CAA C(C[5]C[5]2H)(CCHH)(H)2 +CHL CBA C(CC[5]HH)(COO)(H)2 +CHL CGA C(CCHH)(OC)(O) +CHL O1A O(CCO) +CHL O2A O(CCHH)(CCO) +CHL NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CHL C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +CHL C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CHL C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CHL C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +CHL CMB C(C[5a]C[5a]2)(H)3 +CHL CAB C(C[5a]C[5a]2)(CHH)(H) +CHL CBB C(CC[5a]H)(H)2 +CHL NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>} +CHL C1C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>} +CHL C2C C[5](C[5]C[5]C)(C[5]N[5]C)(CHO){1|C<3>} +CHL C3C C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|C<3>} +CHL C4C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){2|C<3>} +CHL CMC C(C[5]C[5]2)(H)(O) +CHL OMC O(CC[5]H) +CHL CAC C(C[5]C[5]2)(CH3)(H)2 +CHL CBC C(CC[5]HH)(H)3 +CHL ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +CHL C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +CHL C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +CHL C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +CHL C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +CHL CMD C(C[5a]C[5,5a]C[5a])(H)3 +CHL CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +CHL OBD O(C[5]C[5,5a]C[5]) +CHL CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +CHL CGD C(C[5]C[5]2H)(OC)(O) +CHL O1D O(CC[5]O) +CHL O2D O(CC[5]O)(CH3) +CHL CED C(OC)(H)3 +CHL C1 C(CCH)(OC)(H)2 +CHL C2 C(CHHO)(CCC)(H) +CHL C3 C(CCHH)(CH3)(CCH) +CHL C4 C(CCC)(H)3 +CHL C5 C(CCHH)(CCC)(H)2 +CHL C6 C(CCHH)2(H)2 +CHL C7 C(CCCH)(CCHH)(H)2 +CHL C8 C(CCHH)2(CH3)(H) +CHL C9 C(CCCH)(H)3 +CHL C10 C(CCCH)(CCHH)(H)2 +CHL C11 C(CCHH)2(H)2 +CHL C12 C(CCCH)(CCHH)(H)2 +CHL C13 C(CCHH)2(CH3)(H) +CHL C14 C(CCCH)(H)3 +CHL C15 C(CCCH)(CCHH)(H)2 +CHL C16 C(CCHH)2(H)2 +CHL C17 C(CCCH)(CCHH)(H)2 +CHL C18 C(CCHH)(CH3)2(H) +CHL C19 C(CCCH)(H)3 +CHL C20 C(CCCH)(H)3 +CHL H1 H(CC[5a]C[5]) +CHL H2 H(CC[5a]C[5]) +CHL H3 H(CC[5a]C[5]) +CHL H67 H(C[5]C[5]2C) +CHL H68 H(C[5]C[5]2C) +CHL H4 H(CC[5]HH) +CHL H5 H(CC[5]HH) +CHL H6 H(CC[5]HH) +CHL H7 H(CC[5]CH) +CHL H8 H(CC[5]CH) +CHL H9 H(CCCH) +CHL H10 H(CCCH) +CHL H11 H(CC[5a]HH) +CHL H12 H(CC[5a]HH) +CHL H13 H(CC[5a]HH) +CHL H14 H(CC[5a]C) +CHL H15 H(CCH) +CHL H16 H(CCH) +CHL H17 H(CC[5]O) +CHL H18 H(CC[5]CH) +CHL H19 H(CC[5]CH) +CHL H20 H(CCHH) +CHL H21 H(CCHH) +CHL H22 H(CCHH) +CHL H23 H(CC[5a]HH) +CHL H24 H(CC[5a]HH) +CHL H25 H(CC[5a]HH) +CHL H26 H(C[5]C[5]2C) +CHL H27 H(CHHO) +CHL H28 H(CHHO) +CHL H29 H(CHHO) +CHL H30 H(CCHO) +CHL H31 H(CCHO) +CHL H32 H(CCC) +CHL H33 H(CCHH) +CHL H34 H(CCHH) +CHL H35 H(CCHH) +CHL H36 H(CCCH) +CHL H37 H(CCCH) +CHL H38 H(CCCH) +CHL H39 H(CCCH) +CHL H40 H(CCCH) +CHL H41 H(CCCH) +CHL H42 H(CC3) +CHL H43 H(CCHH) +CHL H44 H(CCHH) +CHL H45 H(CCHH) +CHL H46 H(CCCH) +CHL H47 H(CCCH) +CHL H48 H(CCCH) +CHL H49 H(CCCH) +CHL H50 H(CCCH) +CHL H51 H(CCCH) +CHL H52 H(CC3) +CHL H53 H(CCHH) +CHL H54 H(CCHH) +CHL H55 H(CCHH) +CHL H56 H(CCCH) +CHL H69 H(CCCH) +CHL H57 H(CCCH) +CHL H70 H(CCCH) +CHL H58 H(CCCH) +CHL H59 H(CCCH) +CHL H60 H(CC3) +CHL H61 H(CCHH) +CHL H62 H(CCHH) +CHL H63 H(CCHH) +CHL H64 H(CCHH) +CHL H65 H(CCHH) +CHL H66 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CHL MG NA single 1.955 0.020 1.955 0.020 -CHL NB MG single 2.035 0.020 2.035 0.020 -CHL NC MG single 2.035 0.020 2.035 0.020 -CHL MG ND single 2.035 0.020 2.035 0.020 -CHL C1A CHA single 1.490 0.020 1.490 0.020 -CHL CHA C4D double 1.490 0.020 1.490 0.020 -CHL CHA CBD single 1.480 0.020 1.480 0.020 -CHL CHB C4A double 1.340 0.020 1.340 0.020 -CHL CHB C1B single 1.483 0.020 1.483 0.020 -CHL HHB CHB single 1.082 0.013 0.975 0.010 -CHL CHC C4B single 1.483 0.020 1.483 0.020 -CHL CHC C1C double 1.483 0.020 1.483 0.020 -CHL HHC CHC single 1.082 0.013 0.975 0.010 -CHL CHD C4C single 1.483 0.020 1.483 0.020 -CHL CHD C1D double 1.483 0.020 1.483 0.020 -CHL HHD CHD single 1.082 0.013 0.975 0.010 -CHL NA C1A double 1.260 0.020 1.260 0.020 -CHL C4A NA single 1.330 0.020 1.330 0.020 -CHL C1A C2A single 1.500 0.020 1.500 0.020 -CHL C2A C3A single 1.524 0.020 1.524 0.020 -CHL CAA C2A single 1.524 0.020 1.524 0.020 -CHL H2A C2A single 1.089 0.010 0.989 0.005 -CHL C3A C4A single 1.500 0.020 1.500 0.020 -CHL CMA C3A single 1.524 0.020 1.524 0.020 -CHL H3A C3A single 1.089 0.010 0.989 0.005 -CHL HMA1 CMA single 1.089 0.010 0.989 0.005 -CHL HMA2 CMA single 1.089 0.010 0.989 0.005 -CHL HMA3 CMA single 1.089 0.010 0.989 0.005 -CHL CBA CAA single 1.524 0.020 1.524 0.020 -CHL HAA1 CAA single 1.089 0.010 0.989 0.005 -CHL HAA2 CAA single 1.089 0.010 0.989 0.005 -CHL CGA CBA single 1.510 0.020 1.510 0.020 -CHL HBA1 CBA single 1.089 0.010 0.989 0.005 -CHL HBA2 CBA single 1.089 0.010 0.989 0.005 -CHL O1A CGA deloc 1.220 0.020 1.220 0.020 -CHL O2A CGA deloc 1.454 0.020 1.454 0.020 -CHL C1 O2A single 1.426 0.020 1.426 0.020 -CHL NB C1B single 1.337 0.020 1.337 0.020 -CHL C4B NB single 1.337 0.020 1.337 0.020 -CHL C1B C2B double 1.490 0.020 1.490 0.020 -CHL C2B C3B single 1.490 0.020 1.490 0.020 -CHL CMB C2B single 1.506 0.020 1.506 0.020 -CHL C3B C4B double 1.490 0.020 1.490 0.020 -CHL CAB C3B single 1.483 0.020 1.483 0.020 -CHL HMB1 CMB single 1.089 0.010 0.989 0.005 -CHL HMB2 CMB single 1.089 0.010 0.989 0.005 -CHL HMB3 CMB single 1.089 0.010 0.989 0.005 -CHL CBB CAB double 1.320 0.020 1.320 0.020 -CHL HAB CAB single 1.082 0.013 0.975 0.010 -CHL HBB1 CBB single 1.082 0.013 0.975 0.010 -CHL HBB2 CBB single 1.082 0.013 0.975 0.010 -CHL NC C1C single 1.337 0.020 1.337 0.020 -CHL C4C NC double 1.337 0.020 1.337 0.020 -CHL C1C C2C single 1.490 0.020 1.490 0.020 -CHL C2C C3C double 1.490 0.020 1.490 0.020 -CHL CMC C2C single 1.483 0.020 1.483 0.020 -CHL C3C C4C single 1.490 0.020 1.490 0.020 -CHL CAC C3C single 1.510 0.020 1.510 0.020 -CHL OMC CMC double 1.220 0.020 1.220 0.020 -CHL HMC CMC single 1.082 0.013 0.975 0.010 -CHL CBC CAC single 1.513 0.020 1.513 0.020 -CHL HAC1 CAC single 1.089 0.010 0.989 0.005 -CHL HAC2 CAC single 1.089 0.010 0.989 0.005 -CHL HBC1 CBC single 1.089 0.010 0.989 0.005 -CHL HBC2 CBC single 1.089 0.010 0.989 0.005 -CHL HBC3 CBC single 1.089 0.010 0.989 0.005 -CHL ND C1D single 1.337 0.020 1.337 0.020 -CHL ND C4D single 1.395 0.020 1.395 0.020 -CHL C1D C2D single 1.490 0.020 1.490 0.020 -CHL C2D C3D double 1.490 0.020 1.490 0.020 -CHL CMD C2D single 1.506 0.020 1.506 0.020 -CHL C4D C3D single 1.390 0.020 1.390 0.020 -CHL C3D CAD single 1.490 0.020 1.490 0.020 -CHL HMD1 CMD single 1.089 0.010 0.989 0.005 -CHL HMD2 CMD single 1.089 0.010 0.989 0.005 -CHL HMD3 CMD single 1.089 0.010 0.989 0.005 -CHL OBD CAD double 1.285 0.020 1.285 0.020 -CHL CAD CBD single 1.480 0.020 1.480 0.020 -CHL CBD CGD single 1.500 0.020 1.500 0.020 -CHL HBD CBD single 1.089 0.010 0.989 0.005 -CHL CGD O1D deloc 1.220 0.020 1.220 0.020 -CHL O2D CGD deloc 1.454 0.020 1.454 0.020 -CHL CED O2D single 1.426 0.020 1.426 0.020 -CHL HED1 CED single 1.089 0.010 0.989 0.005 -CHL HED2 CED single 1.089 0.010 0.989 0.005 -CHL HED3 CED single 1.089 0.010 0.989 0.005 -CHL C2 C1 single 1.510 0.020 1.510 0.020 -CHL H11 C1 single 1.089 0.010 0.989 0.005 -CHL H12 C1 single 1.089 0.010 0.989 0.005 -CHL C3 C2 double 1.340 0.020 1.340 0.020 -CHL H2 C2 single 1.082 0.013 0.975 0.010 -CHL C4 C3 single 1.500 0.020 1.500 0.020 -CHL C5 C3 single 1.510 0.020 1.510 0.020 -CHL H41 C4 single 1.089 0.010 0.989 0.005 -CHL H42 C4 single 1.089 0.010 0.989 0.005 -CHL H43 C4 single 1.089 0.010 0.989 0.005 -CHL C6 C5 single 1.524 0.020 1.524 0.020 -CHL H51 C5 single 1.089 0.010 0.989 0.005 -CHL H52 C5 single 1.089 0.010 0.989 0.005 -CHL C7 C6 single 1.524 0.020 1.524 0.020 -CHL H61 C6 single 1.089 0.010 0.989 0.005 -CHL H62 C6 single 1.089 0.010 0.989 0.005 -CHL C8 C7 single 1.524 0.020 1.524 0.020 -CHL H71 C7 single 1.089 0.010 0.989 0.005 -CHL H72 C7 single 1.089 0.010 0.989 0.005 -CHL C9 C8 single 1.524 0.020 1.524 0.020 -CHL C10 C8 single 1.524 0.020 1.524 0.020 -CHL H8 C8 single 1.089 0.010 0.989 0.005 -CHL H91 C9 single 1.089 0.010 0.989 0.005 -CHL H92 C9 single 1.089 0.010 0.989 0.005 -CHL H93 C9 single 1.089 0.010 0.989 0.005 -CHL C11 C10 single 1.524 0.020 1.524 0.020 -CHL H101 C10 single 1.089 0.010 0.989 0.005 -CHL H102 C10 single 1.089 0.010 0.989 0.005 -CHL C12 C11 single 1.524 0.020 1.524 0.020 -CHL H111 C11 single 1.089 0.010 0.989 0.005 -CHL H112 C11 single 1.089 0.010 0.989 0.005 -CHL C13 C12 single 1.524 0.020 1.524 0.020 -CHL H121 C12 single 1.089 0.010 0.989 0.005 -CHL H122 C12 single 1.089 0.010 0.989 0.005 -CHL C14 C13 single 1.524 0.020 1.524 0.020 -CHL C15 C13 single 1.524 0.020 1.524 0.020 -CHL H13 C13 single 1.089 0.010 0.989 0.005 -CHL H141 C14 single 1.089 0.010 0.989 0.005 -CHL H142 C14 single 1.089 0.010 0.989 0.005 -CHL H143 C14 single 1.089 0.010 0.989 0.005 -CHL C16 C15 single 1.524 0.020 1.524 0.020 -CHL H151 C15 single 1.089 0.010 0.989 0.005 -CHL H152 C15 single 1.089 0.010 0.989 0.005 -CHL C17 C16 single 1.524 0.020 1.524 0.020 -CHL H161 C16 single 1.089 0.010 0.989 0.005 -CHL H162 C16 single 1.089 0.010 0.989 0.005 -CHL C18 C17 single 1.524 0.020 1.524 0.020 -CHL H171 C17 single 1.089 0.010 0.989 0.005 -CHL H172 C17 single 1.089 0.010 0.989 0.005 -CHL C19 C18 single 1.524 0.020 1.524 0.020 -CHL C20 C18 single 1.524 0.020 1.524 0.020 -CHL H18 C18 single 1.089 0.010 0.989 0.005 -CHL H191 C19 single 1.089 0.010 0.989 0.005 -CHL H192 C19 single 1.089 0.010 0.989 0.005 -CHL H193 C19 single 1.089 0.010 0.989 0.005 -CHL H201 C20 single 1.089 0.010 0.989 0.005 -CHL H202 C20 single 1.089 0.010 0.989 0.005 -CHL H203 C20 single 1.089 0.010 0.989 0.005 +CHL MG NA SING n 2.09 0.04 2.09 0.04 +CHL MG NB SING n 2.09 0.04 2.09 0.04 +CHL MG NC SING n 2.09 0.04 2.09 0.04 +CHL MG ND SING n 2.09 0.04 2.09 0.04 +CHL CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +CHL CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +CHL CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +CHL CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +CHL CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +CHL CHC C4B SINGLE n 1.414 0.0200 1.414 0.0200 +CHL CHC C1C DOUBLE n 1.390 0.0160 1.390 0.0160 +CHL CHD C4C SINGLE n 1.372 0.0200 1.372 0.0200 +CHL CHD C1D DOUBLE n 1.411 0.0200 1.411 0.0200 +CHL NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +CHL NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +CHL C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +CHL C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +CHL C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +CHL C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +CHL C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +CHL CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +CHL CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +CHL CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +CHL CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +CHL O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +CHL NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +CHL NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CHL C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +CHL C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +CHL C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CHL C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +CHL C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +CHL CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +CHL NC C1C SINGLE n 1.361 0.0158 1.361 0.0158 +CHL NC C4C DOUBLE n 1.366 0.0102 1.366 0.0102 +CHL C1C C2C SINGLE n 1.448 0.0200 1.448 0.0200 +CHL C2C C3C DOUBLE n 1.399 0.0192 1.399 0.0192 +CHL C2C CMC SINGLE n 1.448 0.0144 1.448 0.0144 +CHL C3C C4C SINGLE n 1.451 0.0172 1.451 0.0172 +CHL C3C CAC SINGLE n 1.505 0.0100 1.505 0.0100 +CHL CMC OMC DOUBLE n 1.212 0.0100 1.212 0.0100 +CHL CAC CBC SINGLE n 1.519 0.0196 1.519 0.0196 +CHL ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +CHL ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +CHL C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +CHL C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +CHL C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +CHL C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +CHL C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +CHL CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +CHL CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +CHL CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +CHL CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +CHL CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +CHL O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +CHL C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +CHL C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +CHL C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +CHL C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +CHL C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +CHL C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +CHL C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +CHL C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +CHL C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +CHL C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +CHL C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +CHL C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +CHL C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +CHL C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +CHL C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +CHL C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +CHL C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +CHL C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +CHL C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +CHL CHB H1 SINGLE n 1.085 0.0150 0.944 0.0100 +CHL CHC H2 SINGLE n 1.085 0.0150 0.953 0.0193 +CHL CHD H3 SINGLE n 1.085 0.0150 0.953 0.0193 +CHL C2A H67 SINGLE n 1.092 0.0100 0.992 0.0161 +CHL C3A H68 SINGLE n 1.092 0.0100 0.994 0.0103 +CHL CMA H4 SINGLE n 1.092 0.0100 0.975 0.0200 +CHL CMA H5 SINGLE n 1.092 0.0100 0.975 0.0200 +CHL CMA H6 SINGLE n 1.092 0.0100 0.975 0.0200 +CHL CAA H7 SINGLE n 1.092 0.0100 0.985 0.0191 +CHL CAA H8 SINGLE n 1.092 0.0100 0.985 0.0191 +CHL CBA H9 SINGLE n 1.092 0.0100 0.981 0.0172 +CHL CBA H10 SINGLE n 1.092 0.0100 0.981 0.0172 +CHL CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +CHL CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +CHL CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +CHL CAB H14 SINGLE n 1.085 0.0150 0.945 0.0100 +CHL CBB H15 SINGLE n 1.085 0.0150 0.943 0.0100 +CHL CBB H16 SINGLE n 1.085 0.0150 0.943 0.0100 +CHL CMC H17 SINGLE n 1.085 0.0150 0.973 0.0200 +CHL CAC H18 SINGLE n 1.092 0.0100 0.987 0.0188 +CHL CAC H19 SINGLE n 1.092 0.0100 0.987 0.0188 +CHL CBC H20 SINGLE n 1.092 0.0100 0.974 0.0161 +CHL CBC H21 SINGLE n 1.092 0.0100 0.974 0.0161 +CHL CBC H22 SINGLE n 1.092 0.0100 0.974 0.0161 +CHL CMD H23 SINGLE n 1.092 0.0100 0.972 0.0113 +CHL CMD H24 SINGLE n 1.092 0.0100 0.972 0.0113 +CHL CMD H25 SINGLE n 1.092 0.0100 0.972 0.0113 +CHL CBD H26 SINGLE n 1.092 0.0100 0.995 0.0100 +CHL CED H27 SINGLE n 1.092 0.0100 0.971 0.0163 +CHL CED H28 SINGLE n 1.092 0.0100 0.971 0.0163 +CHL CED H29 SINGLE n 1.092 0.0100 0.971 0.0163 +CHL C1 H30 SINGLE n 1.092 0.0100 0.982 0.0200 +CHL C1 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +CHL C2 H32 SINGLE n 1.085 0.0150 0.943 0.0155 +CHL C4 H33 SINGLE n 1.092 0.0100 0.969 0.0191 +CHL C4 H34 SINGLE n 1.092 0.0100 0.969 0.0191 +CHL C4 H35 SINGLE n 1.092 0.0100 0.969 0.0191 +CHL C5 H36 SINGLE n 1.092 0.0100 0.977 0.0121 +CHL C5 H37 SINGLE n 1.092 0.0100 0.977 0.0121 +CHL C6 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +CHL C6 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +CHL C7 H40 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C7 H41 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C8 H42 SINGLE n 1.092 0.0100 0.994 0.0103 +CHL C9 H43 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C9 H44 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C9 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C10 H46 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C10 H47 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C11 H48 SINGLE n 1.092 0.0100 0.982 0.0163 +CHL C11 H49 SINGLE n 1.092 0.0100 0.982 0.0163 +CHL C12 H50 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C12 H51 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C13 H52 SINGLE n 1.092 0.0100 0.994 0.0103 +CHL C14 H53 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C14 H54 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C14 H55 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C15 H56 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C15 H69 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C16 H57 SINGLE n 1.092 0.0100 0.982 0.0163 +CHL C16 H70 SINGLE n 1.092 0.0100 0.982 0.0163 +CHL C17 H58 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C17 H59 SINGLE n 1.092 0.0100 0.982 0.0111 +CHL C18 H60 SINGLE n 1.092 0.0100 0.992 0.0164 +CHL C19 H61 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C19 H62 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C19 H63 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C20 H64 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C20 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +CHL C20 H66 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -469,278 +612,270 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CHL O1D CGD O2D 119.000 3.000 -CHL O1D CGD CBD 120.500 3.000 -CHL O2D CGD CBD 120.000 3.000 -CHL CGD O2D CED 120.000 3.000 -CHL O2D CED HED3 109.470 3.000 -CHL O2D CED HED2 109.470 3.000 -CHL O2D CED HED1 109.470 3.000 -CHL HED3 CED HED2 109.470 3.000 -CHL HED3 CED HED1 109.470 3.000 -CHL HED2 CED HED1 109.470 3.000 -CHL CGD CBD HBD 108.810 3.000 -CHL CGD CBD CAD 109.500 3.000 -CHL CGD CBD CHA 109.500 3.000 -CHL HBD CBD CAD 109.470 3.000 -CHL HBD CBD CHA 109.470 3.000 -CHL CAD CBD CHA 109.500 3.000 -CHL CBD CAD OBD 108.000 3.000 -CHL CBD CAD C3D 108.000 3.000 -CHL OBD CAD C3D 108.000 3.000 -CHL CAD C3D C2D 108.000 3.000 -CHL CAD C3D C4D 108.000 3.000 -CHL C2D C3D C4D 108.000 3.000 -CHL C3D C2D CMD 108.000 3.000 -CHL C3D C2D C1D 108.000 3.000 -CHL CMD C2D C1D 126.000 3.000 -CHL C2D CMD HMD3 109.470 3.000 -CHL C2D CMD HMD2 109.470 3.000 -CHL C2D CMD HMD1 109.470 3.000 -CHL HMD3 CMD HMD2 109.470 3.000 -CHL HMD3 CMD HMD1 109.470 3.000 -CHL HMD2 CMD HMD1 109.470 3.000 -CHL C2D C1D CHD 117.000 3.000 -CHL C2D C1D ND 108.000 3.000 -CHL CHD C1D ND 108.000 3.000 -CHL C1D CHD HHD 120.000 3.000 -CHL C1D CHD C4C 120.000 3.000 -CHL HHD CHD C4C 120.000 3.000 -CHL C3D C4D ND 108.000 3.000 -CHL C3D C4D CHA 108.000 3.000 -CHL ND C4D CHA 108.000 3.000 -CHL C4D ND MG 108.000 3.000 -CHL C4D ND C1D 108.000 3.000 -CHL MG ND C1D 126.000 3.000 -CHL ND MG NC 90.000 3.000 -CHL ND MG NB 180.000 3.000 -CHL ND MG NA 90.000 3.000 -CHL NC MG NB 90.000 3.000 -CHL NC MG NA 180.000 3.000 -CHL NB MG NA 90.000 3.000 -CHL MG NC C4C 126.000 3.000 -CHL MG NC C1C 126.000 3.000 -CHL C4C NC C1C 108.000 3.000 -CHL NC C4C C3C 108.000 3.000 -CHL NC C4C CHD 108.000 3.000 -CHL C3C C4C CHD 117.000 3.000 -CHL C4C C3C CAC 126.000 3.000 -CHL C4C C3C C2C 108.000 3.000 -CHL CAC C3C C2C 126.000 3.000 -CHL C3C CAC HAC1 109.470 3.000 -CHL C3C CAC HAC2 109.470 3.000 -CHL C3C CAC CBC 109.470 3.000 -CHL HAC1 CAC HAC2 107.900 3.000 -CHL HAC1 CAC CBC 109.470 3.000 -CHL HAC2 CAC CBC 109.470 3.000 -CHL CAC CBC HBC3 109.470 3.000 -CHL CAC CBC HBC2 109.470 3.000 -CHL CAC CBC HBC1 109.470 3.000 -CHL HBC3 CBC HBC2 109.470 3.000 -CHL HBC3 CBC HBC1 109.470 3.000 -CHL HBC2 CBC HBC1 109.470 3.000 -CHL C3C C2C CMC 117.000 3.000 -CHL C3C C2C C1C 108.000 3.000 -CHL CMC C2C C1C 117.000 3.000 -CHL C2C CMC HMC 120.000 3.000 -CHL C2C CMC OMC 120.000 3.000 -CHL HMC CMC OMC 123.000 3.000 -CHL C2C C1C CHC 117.000 3.000 -CHL C2C C1C NC 108.000 3.000 -CHL CHC C1C NC 108.000 3.000 -CHL C1C CHC HHC 120.000 3.000 -CHL C1C CHC C4B 120.000 3.000 -CHL HHC CHC C4B 120.000 3.000 -CHL MG NB C4B 126.000 3.000 -CHL MG NB C1B 126.000 3.000 -CHL C4B NB C1B 108.000 3.000 -CHL NB C4B C3B 108.000 3.000 -CHL NB C4B CHC 108.000 3.000 -CHL C3B C4B CHC 117.000 3.000 -CHL C4B C3B CAB 117.000 3.000 -CHL C4B C3B C2B 108.000 3.000 -CHL CAB C3B C2B 117.000 3.000 -CHL C3B CAB HAB 120.000 3.000 -CHL C3B CAB CBB 120.000 3.000 -CHL HAB CAB CBB 120.000 3.000 -CHL CAB CBB HBB2 120.000 3.000 -CHL CAB CBB HBB1 120.000 3.000 -CHL HBB2 CBB HBB1 120.000 3.000 -CHL C3B C2B CMB 126.000 3.000 -CHL C3B C2B C1B 108.000 3.000 -CHL CMB C2B C1B 126.000 3.000 -CHL C2B CMB HMB3 109.470 3.000 -CHL C2B CMB HMB2 109.470 3.000 -CHL C2B CMB HMB1 109.470 3.000 -CHL HMB3 CMB HMB2 109.470 3.000 -CHL HMB3 CMB HMB1 109.470 3.000 -CHL HMB2 CMB HMB1 109.470 3.000 -CHL C2B C1B CHB 117.000 3.000 -CHL C2B C1B NB 108.000 3.000 -CHL CHB C1B NB 108.000 3.000 -CHL C1B CHB HHB 120.000 3.000 -CHL C1B CHB C4A 120.000 3.000 -CHL HHB CHB C4A 120.000 3.000 -CHL CBD CHA C1A 108.000 3.000 -CHL CBD CHA C4D 108.000 3.000 -CHL C1A CHA C4D 108.000 3.000 -CHL CHA C1A NA 120.000 3.000 -CHL CHA C1A C2A 120.000 3.000 -CHL NA C1A C2A 116.500 3.000 -CHL C1A NA C4A 120.000 3.000 -CHL C1A NA MG 120.000 3.000 -CHL C4A NA MG 120.000 3.000 -CHL NA C4A C3A 116.500 3.000 -CHL NA C4A CHB 116.500 3.000 -CHL C3A C4A CHB 120.000 3.000 -CHL C4A C3A H3A 108.810 3.000 -CHL C4A C3A CMA 109.470 3.000 -CHL C4A C3A C2A 109.470 3.000 -CHL H3A C3A CMA 108.340 3.000 -CHL H3A C3A C2A 108.340 3.000 -CHL CMA C3A C2A 111.000 3.000 -CHL C3A CMA HMA3 109.470 3.000 -CHL C3A CMA HMA2 109.470 3.000 -CHL C3A CMA HMA1 109.470 3.000 -CHL HMA3 CMA HMA2 109.470 3.000 -CHL HMA3 CMA HMA1 109.470 3.000 -CHL HMA2 CMA HMA1 109.470 3.000 -CHL C3A C2A H2A 108.340 3.000 -CHL C3A C2A CAA 111.000 3.000 -CHL C3A C2A C1A 109.470 3.000 -CHL H2A C2A CAA 108.340 3.000 -CHL H2A C2A C1A 108.810 3.000 -CHL CAA C2A C1A 109.470 3.000 -CHL C2A CAA HAA1 109.470 3.000 -CHL C2A CAA HAA2 109.470 3.000 -CHL C2A CAA CBA 111.000 3.000 -CHL HAA1 CAA HAA2 107.900 3.000 -CHL HAA1 CAA CBA 109.470 3.000 -CHL HAA2 CAA CBA 109.470 3.000 -CHL CAA CBA HBA1 109.470 3.000 -CHL CAA CBA HBA2 109.470 3.000 -CHL CAA CBA CGA 109.470 3.000 -CHL HBA1 CBA HBA2 107.900 3.000 -CHL HBA1 CBA CGA 109.470 3.000 -CHL HBA2 CBA CGA 109.470 3.000 -CHL CBA CGA O1A 120.500 3.000 -CHL CBA CGA O2A 120.000 3.000 -CHL O1A CGA O2A 119.000 3.000 -CHL CGA O2A C1 120.000 3.000 -CHL O2A C1 H11 109.470 3.000 -CHL O2A C1 H12 109.470 3.000 -CHL O2A C1 C2 109.500 3.000 -CHL H11 C1 H12 107.900 3.000 -CHL H11 C1 C2 109.470 3.000 -CHL H12 C1 C2 109.470 3.000 -CHL C1 C2 H2 120.000 3.000 -CHL C1 C2 C3 120.500 3.000 -CHL H2 C2 C3 120.000 3.000 -CHL C2 C3 C4 120.000 3.000 -CHL C2 C3 C5 120.000 3.000 -CHL C4 C3 C5 120.000 3.000 -CHL C3 C4 H43 109.470 3.000 -CHL C3 C4 H42 109.470 3.000 -CHL C3 C4 H41 109.470 3.000 -CHL H43 C4 H42 109.470 3.000 -CHL H43 C4 H41 109.470 3.000 -CHL H42 C4 H41 109.470 3.000 -CHL C3 C5 H51 109.470 3.000 -CHL C3 C5 H52 109.470 3.000 -CHL C3 C5 C6 109.470 3.000 -CHL H51 C5 H52 107.900 3.000 -CHL H51 C5 C6 109.470 3.000 -CHL H52 C5 C6 109.470 3.000 -CHL C5 C6 H61 109.470 3.000 -CHL C5 C6 H62 109.470 3.000 -CHL C5 C6 C7 111.000 3.000 -CHL H61 C6 H62 107.900 3.000 -CHL H61 C6 C7 109.470 3.000 -CHL H62 C6 C7 109.470 3.000 -CHL C6 C7 H71 109.470 3.000 -CHL C6 C7 H72 109.470 3.000 -CHL C6 C7 C8 111.000 3.000 -CHL H71 C7 H72 107.900 3.000 -CHL H71 C7 C8 109.470 3.000 -CHL H72 C7 C8 109.470 3.000 -CHL C7 C8 H8 108.340 3.000 -CHL C7 C8 C9 111.000 3.000 -CHL C7 C8 C10 109.470 3.000 -CHL H8 C8 C9 108.340 3.000 -CHL H8 C8 C10 108.340 3.000 -CHL C9 C8 C10 111.000 3.000 -CHL C8 C9 H93 109.470 3.000 -CHL C8 C9 H92 109.470 3.000 -CHL C8 C9 H91 109.470 3.000 -CHL H93 C9 H92 109.470 3.000 -CHL H93 C9 H91 109.470 3.000 -CHL H92 C9 H91 109.470 3.000 -CHL C8 C10 H101 109.470 3.000 -CHL C8 C10 H102 109.470 3.000 -CHL C8 C10 C11 111.000 3.000 -CHL H101 C10 H102 107.900 3.000 -CHL H101 C10 C11 109.470 3.000 -CHL H102 C10 C11 109.470 3.000 -CHL C10 C11 H111 109.470 3.000 -CHL C10 C11 H112 109.470 3.000 -CHL C10 C11 C12 111.000 3.000 -CHL H111 C11 H112 107.900 3.000 -CHL H111 C11 C12 109.470 3.000 -CHL H112 C11 C12 109.470 3.000 -CHL C11 C12 H121 109.470 3.000 -CHL C11 C12 H122 109.470 3.000 -CHL C11 C12 C13 111.000 3.000 -CHL H121 C12 H122 107.900 3.000 -CHL H121 C12 C13 109.470 3.000 -CHL H122 C12 C13 109.470 3.000 -CHL C12 C13 H13 108.340 3.000 -CHL C12 C13 C14 111.000 3.000 -CHL C12 C13 C15 109.470 3.000 -CHL H13 C13 C14 108.340 3.000 -CHL H13 C13 C15 108.340 3.000 -CHL C14 C13 C15 111.000 3.000 -CHL C13 C14 H143 109.470 3.000 -CHL C13 C14 H142 109.470 3.000 -CHL C13 C14 H141 109.470 3.000 -CHL H143 C14 H142 109.470 3.000 -CHL H143 C14 H141 109.470 3.000 -CHL H142 C14 H141 109.470 3.000 -CHL C13 C15 H151 109.470 3.000 -CHL C13 C15 H152 109.470 3.000 -CHL C13 C15 C16 111.000 3.000 -CHL H151 C15 H152 107.900 3.000 -CHL H151 C15 C16 109.470 3.000 -CHL H152 C15 C16 109.470 3.000 -CHL C15 C16 H161 109.470 3.000 -CHL C15 C16 H162 109.470 3.000 -CHL C15 C16 C17 111.000 3.000 -CHL H161 C16 H162 107.900 3.000 -CHL H161 C16 C17 109.470 3.000 -CHL H162 C16 C17 109.470 3.000 -CHL C16 C17 H171 109.470 3.000 -CHL C16 C17 H172 109.470 3.000 -CHL C16 C17 C18 111.000 3.000 -CHL H171 C17 H172 107.900 3.000 -CHL H171 C17 C18 109.470 3.000 -CHL H172 C17 C18 109.470 3.000 -CHL C17 C18 H18 108.340 3.000 -CHL C17 C18 C20 111.000 3.000 -CHL C17 C18 C19 111.000 3.000 -CHL H18 C18 C20 108.340 3.000 -CHL H18 C18 C19 108.340 3.000 -CHL C20 C18 C19 111.000 3.000 -CHL C18 C20 H203 109.470 3.000 -CHL C18 C20 H202 109.470 3.000 -CHL C18 C20 H201 109.470 3.000 -CHL H203 C20 H202 109.470 3.000 -CHL H203 C20 H201 109.470 3.000 -CHL H202 C20 H201 109.470 3.000 -CHL C18 C19 H193 109.470 3.000 -CHL C18 C19 H192 109.470 3.000 -CHL C18 C19 H191 109.470 3.000 -CHL H193 C19 H192 109.470 3.000 -CHL H193 C19 H191 109.470 3.000 -CHL H192 C19 H191 109.470 3.000 +CHL C1A CHA C4D 128.223 3.00 +CHL C1A CHA CBD 126.054 1.50 +CHL C4D CHA CBD 105.724 1.50 +CHL C4A CHB C1B 126.280 3.00 +CHL C4A CHB H1 116.721 1.50 +CHL C1B CHB H1 116.999 3.00 +CHL C4B CHC C1C 127.798 1.50 +CHL C4B CHC H2 115.960 3.00 +CHL C1C CHC H2 116.242 1.50 +CHL C4C CHD C1D 127.798 1.50 +CHL C4C CHD H3 116.242 1.50 +CHL C1D CHD H3 115.960 3.00 +CHL C1A NA C4A 108.091 1.50 +CHL CHA C1A NA 120.852 1.50 +CHL CHA C1A C2A 125.976 1.50 +CHL NA C1A C2A 113.172 1.50 +CHL C1A C2A C3A 101.706 1.50 +CHL C1A C2A CAA 112.476 3.00 +CHL C1A C2A H67 110.823 3.00 +CHL C3A C2A CAA 112.326 3.00 +CHL C3A C2A H67 110.493 3.00 +CHL CAA C2A H67 108.352 2.14 +CHL C2A C3A C4A 101.953 1.50 +CHL C2A C3A CMA 112.414 1.50 +CHL C2A C3A H68 110.907 3.00 +CHL C4A C3A CMA 112.951 1.50 +CHL C4A C3A H68 110.632 3.00 +CHL CMA C3A H68 106.927 3.00 +CHL CHB C4A NA 124.242 1.50 +CHL CHB C4A C3A 122.183 2.05 +CHL NA C4A C3A 113.574 1.50 +CHL C3A CMA H4 109.886 1.50 +CHL C3A CMA H5 109.886 1.50 +CHL C3A CMA H6 109.886 1.50 +CHL H4 CMA H5 109.374 2.18 +CHL H4 CMA H6 109.374 2.18 +CHL H5 CMA H6 109.374 2.18 +CHL C2A CAA CBA 114.776 1.50 +CHL C2A CAA H7 108.647 1.50 +CHL C2A CAA H8 108.647 1.50 +CHL CBA CAA H7 108.901 1.50 +CHL CBA CAA H8 108.901 1.50 +CHL H7 CAA H8 107.711 1.50 +CHL CAA CBA CGA 112.753 3.00 +CHL CAA CBA H9 108.907 1.50 +CHL CAA CBA H10 108.907 1.50 +CHL CGA CBA H9 108.908 1.50 +CHL CGA CBA H10 108.908 1.50 +CHL H9 CBA H10 107.539 1.50 +CHL CBA CGA O1A 125.336 1.50 +CHL CBA CGA O2A 111.652 1.50 +CHL O1A CGA O2A 123.012 1.56 +CHL CGA O2A C1 116.186 3.00 +CHL C1B NB C4B 105.796 3.00 +CHL CHB C1B NB 122.477 3.00 +CHL CHB C1B C2B 128.232 3.00 +CHL NB C1B C2B 109.291 1.50 +CHL C1B C2B C3B 108.186 3.00 +CHL C1B C2B CMB 126.778 1.50 +CHL C3B C2B CMB 125.036 3.00 +CHL C2B C3B C4B 107.432 3.00 +CHL C2B C3B CAB 125.770 3.00 +CHL C4B C3B CAB 126.798 3.00 +CHL CHC C4B NB 121.757 3.00 +CHL CHC C4B C3B 128.949 3.00 +CHL NB C4B C3B 109.294 2.29 +CHL C2B CMB H11 109.572 1.50 +CHL C2B CMB H12 109.572 1.50 +CHL C2B CMB H13 109.572 1.50 +CHL H11 CMB H12 109.322 1.87 +CHL H11 CMB H13 109.322 1.87 +CHL H12 CMB H13 109.322 1.87 +CHL C3B CAB CBB 127.109 3.00 +CHL C3B CAB H14 116.019 1.61 +CHL CBB CAB H14 116.872 2.59 +CHL CAB CBB H15 119.970 1.50 +CHL CAB CBB H16 119.970 1.50 +CHL H15 CBB H16 120.061 1.50 +CHL C1C NC C4C 105.101 1.50 +CHL CHC C1C NC 123.222 1.50 +CHL CHC C1C C2C 127.905 3.00 +CHL NC C1C C2C 108.873 2.88 +CHL C1C C2C C3C 107.642 3.00 +CHL C1C C2C CMC 125.933 3.00 +CHL C3C C2C CMC 126.425 3.00 +CHL C2C C3C C4C 107.642 3.00 +CHL C2C C3C CAC 127.309 1.50 +CHL C4C C3C CAC 125.049 1.50 +CHL CHD C4C NC 124.675 1.50 +CHL CHD C4C C3C 124.582 3.00 +CHL NC C4C C3C 110.743 1.53 +CHL C2C CMC OMC 126.022 1.50 +CHL C2C CMC H17 115.449 1.50 +CHL OMC CMC H17 118.529 3.00 +CHL C3C CAC CBC 112.759 2.08 +CHL C3C CAC H18 110.079 3.00 +CHL C3C CAC H19 110.079 3.00 +CHL CBC CAC H18 108.594 3.00 +CHL CBC CAC H19 108.594 3.00 +CHL H18 CAC H19 107.123 3.00 +CHL CAC CBC H20 109.703 3.00 +CHL CAC CBC H21 109.703 3.00 +CHL CAC CBC H22 109.703 3.00 +CHL H20 CBC H21 109.357 2.19 +CHL H20 CBC H22 109.357 2.19 +CHL H21 CBC H22 109.357 2.19 +CHL C1D ND C4D 106.332 3.00 +CHL CHD C1D ND 122.578 3.00 +CHL CHD C1D C2D 128.332 3.00 +CHL ND C1D C2D 109.090 1.50 +CHL C1D C2D C3D 107.688 3.00 +CHL C1D C2D CMD 126.278 3.00 +CHL C3D C2D CMD 126.034 2.54 +CHL C2D C3D C4D 108.166 3.00 +CHL C2D C3D CAD 143.238 2.44 +CHL C4D C3D CAD 108.596 3.00 +CHL CHA C4D ND 138.344 3.00 +CHL CHA C4D C3D 112.932 3.00 +CHL ND C4D C3D 108.723 3.00 +CHL C2D CMD H23 109.553 1.50 +CHL C2D CMD H24 109.553 1.50 +CHL C2D CMD H25 109.553 1.50 +CHL H23 CMD H24 109.464 1.50 +CHL H23 CMD H25 109.464 1.50 +CHL H24 CMD H25 109.464 1.50 +CHL C3D CAD OBD 130.496 1.50 +CHL C3D CAD CBD 106.575 1.50 +CHL OBD CAD CBD 122.928 1.50 +CHL CHA CBD CAD 104.366 1.50 +CHL CHA CBD CGD 112.379 1.50 +CHL CHA CBD H26 109.659 1.50 +CHL CAD CBD CGD 108.936 3.00 +CHL CAD CBD H26 112.478 3.00 +CHL CGD CBD H26 108.997 2.84 +CHL CBD CGD O1D 124.250 1.50 +CHL CBD CGD O2D 112.094 1.50 +CHL O1D CGD O2D 123.655 1.75 +CHL CGD O2D CED 116.110 1.50 +CHL O2D CED H27 109.385 1.50 +CHL O2D CED H28 109.385 1.50 +CHL O2D CED H29 109.385 1.50 +CHL H27 CED H28 109.526 2.98 +CHL H27 CED H29 109.526 2.98 +CHL H28 CED H29 109.526 2.98 +CHL O2A C1 C2 109.743 3.00 +CHL O2A C1 H30 109.337 1.50 +CHL O2A C1 H31 109.337 1.50 +CHL C2 C1 H30 109.744 1.70 +CHL C2 C1 H31 109.744 1.70 +CHL H30 C1 H31 108.530 1.50 +CHL C1 C2 C3 126.687 1.50 +CHL C1 C2 H32 116.859 3.00 +CHL C3 C2 H32 116.454 1.50 +CHL C2 C3 C4 123.136 3.00 +CHL C2 C3 C5 121.464 3.00 +CHL C4 C3 C5 115.400 1.50 +CHL C3 C4 H33 109.593 1.50 +CHL C3 C4 H34 109.593 1.50 +CHL C3 C4 H35 109.593 1.50 +CHL H33 C4 H34 109.310 2.16 +CHL H33 C4 H35 109.310 2.16 +CHL H34 C4 H35 109.310 2.16 +CHL C3 C5 C6 113.665 2.18 +CHL C3 C5 H36 108.787 1.50 +CHL C3 C5 H37 108.787 1.50 +CHL C6 C5 H36 108.443 1.50 +CHL C6 C5 H37 108.443 1.50 +CHL H36 C5 H37 107.670 1.50 +CHL C5 C6 C7 113.945 2.56 +CHL C5 C6 H38 108.455 2.25 +CHL C5 C6 H39 108.455 2.25 +CHL C7 C6 H38 108.686 1.50 +CHL C7 C6 H39 108.686 1.50 +CHL H38 C6 H39 107.566 1.82 +CHL C6 C7 C8 113.555 1.50 +CHL C6 C7 H40 108.411 1.50 +CHL C6 C7 H41 108.411 1.50 +CHL C8 C7 H40 108.535 1.50 +CHL C8 C7 H41 108.535 1.50 +CHL H40 C7 H41 107.516 1.50 +CHL C7 C8 C9 111.582 1.50 +CHL C7 C8 C10 112.181 3.00 +CHL C7 C8 H42 106.964 2.50 +CHL C9 C8 C10 111.582 1.50 +CHL C9 C8 H42 108.047 1.59 +CHL C10 C8 H42 106.964 2.50 +CHL C8 C9 H43 109.709 1.50 +CHL C8 C9 H44 109.709 1.50 +CHL C8 C9 H45 109.709 1.50 +CHL H43 C9 H44 109.390 1.50 +CHL H43 C9 H45 109.390 1.50 +CHL H44 C9 H45 109.390 1.50 +CHL C8 C10 C11 113.555 1.50 +CHL C8 C10 H46 108.535 1.50 +CHL C8 C10 H47 108.535 1.50 +CHL C11 C10 H46 108.411 1.50 +CHL C11 C10 H47 108.411 1.50 +CHL H46 C10 H47 107.516 1.50 +CHL C10 C11 C12 114.412 3.00 +CHL C10 C11 H48 108.686 1.50 +CHL C10 C11 H49 108.686 1.50 +CHL C12 C11 H48 108.686 1.50 +CHL C12 C11 H49 108.686 1.50 +CHL H48 C11 H49 107.566 1.82 +CHL C11 C12 C13 113.555 1.50 +CHL C11 C12 H50 108.411 1.50 +CHL C11 C12 H51 108.411 1.50 +CHL C13 C12 H50 108.535 1.50 +CHL C13 C12 H51 108.535 1.50 +CHL H50 C12 H51 107.516 1.50 +CHL C12 C13 C14 111.582 1.50 +CHL C12 C13 C15 112.181 3.00 +CHL C12 C13 H52 106.964 2.50 +CHL C14 C13 C15 111.582 1.50 +CHL C14 C13 H52 108.047 1.59 +CHL C15 C13 H52 106.964 2.50 +CHL C13 C14 H53 109.709 1.50 +CHL C13 C14 H54 109.709 1.50 +CHL C13 C14 H55 109.709 1.50 +CHL H53 C14 H54 109.390 1.50 +CHL H53 C14 H55 109.390 1.50 +CHL H54 C14 H55 109.390 1.50 +CHL C13 C15 C16 113.555 1.50 +CHL C13 C15 H56 108.535 1.50 +CHL C13 C15 H69 108.535 1.50 +CHL C16 C15 H56 108.411 1.50 +CHL C16 C15 H69 108.411 1.50 +CHL H56 C15 H69 107.516 1.50 +CHL C15 C16 C17 114.412 3.00 +CHL C15 C16 H57 108.686 1.50 +CHL C15 C16 H70 108.686 1.50 +CHL C17 C16 H57 108.686 1.50 +CHL C17 C16 H70 108.686 1.50 +CHL H57 C16 H70 107.566 1.82 +CHL C16 C17 C18 115.401 1.50 +CHL C16 C17 H58 108.411 1.50 +CHL C16 C17 H59 108.411 1.50 +CHL C18 C17 H58 108.450 1.50 +CHL C18 C17 H59 108.450 1.50 +CHL H58 C17 H59 107.516 1.50 +CHL C17 C18 C19 111.499 3.00 +CHL C17 C18 C20 111.499 3.00 +CHL C17 C18 H60 107.743 1.50 +CHL C19 C18 C20 110.647 1.82 +CHL C19 C18 H60 107.962 1.81 +CHL C20 C18 H60 107.962 1.81 +CHL C18 C19 H61 109.527 1.50 +CHL C18 C19 H62 109.527 1.50 +CHL C18 C19 H63 109.527 1.50 +CHL H61 C19 H62 109.390 1.50 +CHL H61 C19 H63 109.390 1.50 +CHL H62 C19 H63 109.390 1.50 +CHL C18 C20 H64 109.527 1.50 +CHL C18 C20 H65 109.527 1.50 +CHL C18 C20 H66 109.527 1.50 +CHL H64 C20 H65 109.390 1.50 +CHL H64 C20 H66 109.390 1.50 +CHL H65 C20 H66 109.390 1.50 +CHL NB MG NC 90.007 5.000 +CHL NB MG NA 90.000 5.000 +CHL NB MG ND 180.000 5.000 +CHL NC MG NA 180.000 5.000 +CHL NC MG ND 90.000 5.000 +CHL NA MG ND 90.000 5.000 loop_ _chem_comp_tor.comp_id @@ -752,76 +887,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CHL var_1 O1D CGD O2D CED -25.468 20.000 1 -CHL var_2 CGD O2D CED HED1 168.820 20.000 1 -CHL var_3 O1D CGD CBD CHA 39.822 20.000 3 -CHL CONST_1 CGD CBD CAD C3D 120.000 0.000 0 -CHL CONST_2 CBD CAD C3D C4D 0.000 0.000 0 -CHL CONST_3 CAD C3D C2D C1D 180.000 0.000 0 -CHL var_4 C3D C2D CMD HMD1 -68.543 20.000 1 -CHL CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -CHL var_5 C2D C1D CHD C4C 180.000 20.000 1 -CHL var_6 C1D CHD C4C NC 0.000 20.000 1 -CHL CONST_5 CAD C3D C4D ND 180.000 0.000 0 -CHL CONST_6 C3D C4D ND MG 180.000 0.000 0 -CHL CONST_7 C4D ND C1D C2D 0.000 0.000 0 -CHL var_7 C1D ND MG NC 0.000 20.000 1 -CHL var_8 C1A NA MG ND 0.000 20.000 1 -CHL var_9 C4C NC MG ND 0.000 20.000 1 -CHL CONST_8 MG NC C1C C2C 180.000 0.000 0 -CHL CONST_9 MG NC C4C C3C 180.000 0.000 0 -CHL CONST_10 NC C4C C3C C2C 0.000 0.000 0 -CHL var_10 C4C C3C CAC CBC -98.122 20.000 2 -CHL var_11 C3C CAC CBC HBC1 33.140 20.000 3 -CHL CONST_11 C4C C3C C2C C1C 0.000 0.000 0 -CHL var_12 C3C C2C CMC OMC -176.595 20.000 1 -CHL CONST_12 C3C C2C C1C CHC 180.000 0.000 0 -CHL var_13 C2C C1C CHC C4B 180.000 20.000 1 -CHL var_14 C1C CHC C4B NB 0.000 20.000 1 -CHL var_15 C4B NB MG NC 0.000 20.000 1 -CHL CONST_13 MG NB C1B C2B 180.000 0.000 0 -CHL CONST_14 MG NB C4B C3B 180.000 0.000 0 -CHL CONST_15 NB C4B C3B C2B 0.000 0.000 0 -CHL var_16 C4B C3B CAB CBB -17.735 20.000 1 -CHL CONST_16 C3B CAB CBB HBB1 -0.023 0.000 0 -CHL CONST_17 C4B C3B C2B C1B 0.000 0.000 0 -CHL var_17 C3B C2B CMB HMB1 -172.251 20.000 1 -CHL CONST_18 C3B C2B C1B CHB 180.000 0.000 0 -CHL var_18 C2B C1B CHB C4A 180.000 20.000 1 -CHL var_19 C1B CHB C4A NA 0.000 20.000 1 -CHL var_20 CGD CBD CHA C1A 60.000 20.000 1 -CHL CONST_19 CBD CHA C4D C3D 0.000 0.000 0 -CHL var_21 CBD CHA C1A NA 180.000 20.000 1 -CHL var_22 CHA C1A C2A C3A 180.000 20.000 3 -CHL CONST_20 CHA C1A NA C4A 180.000 0.000 0 -CHL CONST_21 C1A NA C4A C3A 0.000 0.000 0 -CHL var_23 NA C4A C3A C2A 30.000 20.000 3 -CHL var_24 C4A C3A CMA HMA1 151.196 20.000 3 -CHL var_25 C4A C3A C2A CAA 120.000 20.000 3 -CHL var_26 C3A C2A CAA CBA -60.341 20.000 3 -CHL var_27 C2A CAA CBA CGA -117.624 20.000 3 -CHL var_28 CAA CBA CGA O2A -128.157 20.000 3 -CHL var_29 CBA CGA O2A C1 -156.190 20.000 1 -CHL var_30 CGA O2A C1 C2 108.108 20.000 1 -CHL var_31 O2A C1 C2 C3 66.641 20.000 1 -CHL CONST_22 C1 C2 C3 C5 -171.456 0.000 0 -CHL var_32 C2 C3 C4 H41 -91.317 20.000 1 -CHL var_33 C2 C3 C5 C6 29.885 20.000 3 -CHL var_34 C3 C5 C6 C7 42.964 20.000 3 -CHL var_35 C5 C6 C7 C8 84.213 20.000 3 -CHL var_36 C6 C7 C8 C10 -142.063 20.000 3 -CHL var_37 C7 C8 C9 H91 122.053 20.000 3 -CHL var_38 C7 C8 C10 C11 151.597 20.000 3 -CHL var_39 C8 C10 C11 C12 -116.076 20.000 3 -CHL var_40 C10 C11 C12 C13 -157.832 20.000 3 -CHL var_41 C11 C12 C13 C15 136.685 20.000 3 -CHL var_42 C12 C13 C14 H141 155.605 20.000 3 -CHL var_43 C12 C13 C15 C16 108.904 20.000 3 -CHL var_44 C13 C15 C16 C17 -107.408 20.000 3 -CHL var_45 C15 C16 C17 C18 112.476 20.000 3 -CHL var_46 C16 C17 C18 C19 -121.981 20.000 3 -CHL var_47 C17 C18 C20 H201 36.741 20.000 3 -CHL var_48 C17 C18 C19 H191 163.227 20.000 3 +CHL sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 +CHL sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 +CHL sp2_sp3_23 C1A CHA CBD CGD -60.000 20.0 6 +CHL sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 +CHL sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 +CHL sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 +CHL sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +CHL sp2_sp2_83 CBA CGA O2A C1 180.000 5.0 2 +CHL sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 +CHL const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 +CHL const_85 C3B C4B NB C1B 0.000 0.0 1 +CHL const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 +CHL const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 +CHL const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 +CHL const_12 CMB C2B C3B CAB 0.000 0.0 1 +CHL sp2_sp3_31 C1B C2B CMB H11 150.000 20.0 6 +CHL const_13 C2B C3B C4B NB 0.000 0.0 1 +CHL const_16 CAB C3B C4B CHC 0.000 0.0 1 +CHL sp2_sp2_87 C2B C3B CAB CBB 180.000 5.0 2 +CHL sp2_sp2_90 C4B C3B CAB H14 180.000 5.0 2 +CHL sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 +CHL sp2_sp2_64 NB C1B CHB H1 180.000 5.0 2 +CHL sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 +CHL sp2_sp2_60 NA C4A CHB H1 180.000 5.0 2 +CHL sp2_sp2_91 C3B CAB CBB H15 180.000 5.0 2 +CHL sp2_sp2_94 H14 CAB CBB H16 180.000 5.0 2 +CHL sp2_sp2_17 C2C C1C NC C4C 0.000 5.0 1 +CHL sp2_sp2_95 C3C C4C NC C1C 0.000 5.0 1 +CHL sp2_sp2_19 NC C1C C2C C3C 0.000 5.0 1 +CHL sp2_sp2_22 CHC C1C C2C CMC 0.000 5.0 1 +CHL sp2_sp2_23 C1C C2C C3C C4C 0.000 5.0 1 +CHL sp2_sp2_26 CMC C2C C3C CAC 0.000 5.0 1 +CHL sp2_sp2_97 C1C C2C CMC OMC 180.000 5.0 2 +CHL sp2_sp2_100 C3C C2C CMC H17 180.000 5.0 2 +CHL sp2_sp2_27 C2C C3C C4C NC 0.000 5.0 1 +CHL sp2_sp2_30 CAC C3C C4C CHD 0.000 5.0 1 +CHL sp2_sp3_38 C2C C3C CAC CBC -90.000 20.0 6 +CHL sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 +CHL sp2_sp2_68 NB C4B CHC H2 180.000 5.0 2 +CHL sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 +CHL sp2_sp2_72 NC C1C CHC H2 180.000 5.0 2 +CHL sp3_sp3_40 C3C CAC CBC H20 180.000 10.0 3 +CHL const_31 C2D C1D ND C4D 0.000 0.0 1 +CHL const_101 C3D C4D ND C1D 0.000 0.0 1 +CHL const_33 ND C1D C2D C3D 0.000 0.0 1 +CHL const_36 CHD C1D C2D CMD 0.000 0.0 1 +CHL const_37 C1D C2D C3D C4D 0.000 0.0 1 +CHL const_40 CMD C2D C3D CAD 0.000 0.0 1 +CHL sp2_sp3_43 C1D C2D CMD H23 150.000 20.0 6 +CHL const_41 C2D C3D C4D ND 0.000 0.0 1 +CHL const_44 CAD C3D C4D CHA 0.000 0.0 1 +CHL sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 +CHL sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 +CHL sp2_sp3_17 OBD CAD CBD CGD -60.000 20.0 6 +CHL sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 +CHL sp2_sp2_76 NC C4C CHD H3 180.000 5.0 2 +CHL sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 +CHL sp2_sp2_80 ND C1D CHD H3 180.000 5.0 2 +CHL sp2_sp3_49 O1D CGD CBD CHA 0.000 20.0 6 +CHL sp2_sp2_103 CBD CGD O2D CED 180.000 5.0 2 +CHL sp3_sp3_50 H27 CED O2D CGD -60.000 20.0 3 +CHL sp2_sp3_56 C3 C2 C1 O2A 120.000 20.0 6 +CHL sp2_sp2_105 C1 C2 C3 C5 180.000 5.0 2 +CHL sp2_sp2_108 H32 C2 C3 C4 180.000 5.0 2 +CHL sp2_sp3_61 C2 C3 C4 H33 0.000 20.0 6 +CHL sp2_sp3_68 C2 C3 C5 C6 120.000 20.0 6 +CHL sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 +CHL sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +CHL sp2_sp2_81 C3A C4A NA C1A 0.000 5.0 1 +CHL sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 +CHL sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 +CHL sp3_sp3_80 C7 C8 C9 H43 180.000 10.0 3 +CHL sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 +CHL sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 +CHL sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 +CHL sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 +CHL sp3_sp3_125 C12 C13 C14 H53 180.000 10.0 3 +CHL sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 +CHL sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 +CHL sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 +CHL sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 +CHL sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 +CHL sp3_sp3_170 C17 C18 C19 H61 180.000 10.0 3 +CHL sp3_sp3_182 C17 C18 C20 H64 60.000 10.0 3 +CHL sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 +CHL sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 +CHL sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +CHL sp3_sp3_19 C2A C3A CMA H4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -831,105 +984,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CHL chir_01 C2A C1A C3A CAA positiv -CHL chir_02 C3A C2A C4A CMA negativ -CHL chir_03 CBD CHA CAD CGD positiv -CHL chir_04 C8 C7 C9 C10 negativ -CHL chir_05 C13 C12 C14 C15 positiv -CHL chir_06 C18 C17 C19 C20 negativ -CHL chir_07 MG ND NB NC cross2 +CHL chir_1 C2A C1A C3A CAA positive +CHL chir_2 C3A C4A C2A CMA positive +CHL chir_3 CBD CGD CAD CHA negative +CHL chir_4 C8 C7 C10 C9 negative +CHL chir_5 C13 C12 C15 C14 negative +CHL chir_6 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CHL plan-1 CHA 0.020 -CHL plan-1 C1A 0.020 -CHL plan-1 C4D 0.020 -CHL plan-1 CBD 0.020 -CHL plan-1 CAD 0.020 -CHL plan-1 ND 0.020 -CHL plan-1 C3D 0.020 -CHL plan-1 OBD 0.020 -CHL plan-1 C1D 0.020 -CHL plan-1 C2D 0.020 -CHL plan-1 MG 0.020 -CHL plan-1 CHD 0.020 -CHL plan-1 CMD 0.020 -CHL plan-1 HHD 0.020 -CHL plan-2 CHB 0.020 -CHL plan-2 C4A 0.020 -CHL plan-2 C1B 0.020 -CHL plan-2 HHB 0.020 -CHL plan-3 CHC 0.020 -CHL plan-3 C4B 0.020 -CHL plan-3 C1C 0.020 -CHL plan-3 HHC 0.020 -CHL plan-4 CHD 0.020 -CHL plan-4 C4C 0.020 -CHL plan-4 C1D 0.020 -CHL plan-4 HHD 0.020 -CHL plan-5 NA 0.020 -CHL plan-5 MG 0.020 -CHL plan-5 C1A 0.020 -CHL plan-5 C4A 0.020 -CHL plan-6 C1A 0.020 -CHL plan-6 CHA 0.020 -CHL plan-6 NA 0.020 -CHL plan-6 C2A 0.020 -CHL plan-7 C4A 0.020 -CHL plan-7 CHB 0.020 -CHL plan-7 NA 0.020 -CHL plan-7 C3A 0.020 -CHL plan-7 HHB 0.020 -CHL plan-8 CGA 0.020 -CHL plan-8 CBA 0.020 -CHL plan-8 O1A 0.020 -CHL plan-8 O2A 0.020 -CHL plan-9 NB 0.020 -CHL plan-9 MG 0.020 -CHL plan-9 C1B 0.020 -CHL plan-9 C4B 0.020 -CHL plan-9 C2B 0.020 -CHL plan-9 C3B 0.020 -CHL plan-9 CHB 0.020 -CHL plan-9 CMB 0.020 -CHL plan-9 CAB 0.020 -CHL plan-9 CHC 0.020 -CHL plan-9 HHB 0.020 -CHL plan-9 HAB 0.020 -CHL plan-9 HHC 0.020 -CHL plan-10 CAB 0.020 +CHL plan-1 C1B 0.020 +CHL plan-1 C2B 0.020 +CHL plan-1 C3B 0.020 +CHL plan-1 C4B 0.020 +CHL plan-1 CAB 0.020 +CHL plan-1 CHB 0.020 +CHL plan-1 CHC 0.020 +CHL plan-1 CMB 0.020 +CHL plan-1 NB 0.020 +CHL plan-2 C1D 0.020 +CHL plan-2 C2D 0.020 +CHL plan-2 C3D 0.020 +CHL plan-2 C4D 0.020 +CHL plan-2 CAD 0.020 +CHL plan-2 CHA 0.020 +CHL plan-2 CHD 0.020 +CHL plan-2 CMD 0.020 +CHL plan-2 ND 0.020 +CHL plan-3 C1A 0.020 +CHL plan-3 C4D 0.020 +CHL plan-3 CBD 0.020 +CHL plan-3 CHA 0.020 +CHL plan-4 C1B 0.020 +CHL plan-4 C4A 0.020 +CHL plan-4 CHB 0.020 +CHL plan-4 H1 0.020 +CHL plan-5 C1C 0.020 +CHL plan-5 C4B 0.020 +CHL plan-5 CHC 0.020 +CHL plan-5 H2 0.020 +CHL plan-6 C1D 0.020 +CHL plan-6 C4C 0.020 +CHL plan-6 CHD 0.020 +CHL plan-6 H3 0.020 +CHL plan-7 C1A 0.020 +CHL plan-7 C2A 0.020 +CHL plan-7 CHA 0.020 +CHL plan-7 NA 0.020 +CHL plan-8 C3A 0.020 +CHL plan-8 C4A 0.020 +CHL plan-8 CHB 0.020 +CHL plan-8 NA 0.020 +CHL plan-9 CBA 0.020 +CHL plan-9 CGA 0.020 +CHL plan-9 O1A 0.020 +CHL plan-9 O2A 0.020 CHL plan-10 C3B 0.020 +CHL plan-10 CAB 0.020 CHL plan-10 CBB 0.020 -CHL plan-10 HAB 0.020 -CHL plan-10 HBB1 0.020 -CHL plan-10 HBB2 0.020 -CHL plan-11 NC 0.020 -CHL plan-11 MG 0.020 -CHL plan-11 C1C 0.020 -CHL plan-11 C4C 0.020 -CHL plan-11 C2C 0.020 -CHL plan-11 C3C 0.020 -CHL plan-11 CHC 0.020 -CHL plan-11 CMC 0.020 -CHL plan-11 CAC 0.020 -CHL plan-11 CHD 0.020 -CHL plan-11 HHC 0.020 -CHL plan-11 HMC 0.020 -CHL plan-11 HHD 0.020 -CHL plan-12 CMC 0.020 +CHL plan-10 H14 0.020 +CHL plan-11 CAB 0.020 +CHL plan-11 CBB 0.020 +CHL plan-11 H15 0.020 +CHL plan-11 H16 0.020 +CHL plan-12 C1C 0.020 CHL plan-12 C2C 0.020 -CHL plan-12 OMC 0.020 -CHL plan-12 HMC 0.020 -CHL plan-13 CGD 0.020 -CHL plan-13 CBD 0.020 -CHL plan-13 O1D 0.020 -CHL plan-13 O2D 0.020 -CHL plan-14 C2 0.020 -CHL plan-14 C1 0.020 -CHL plan-14 C3 0.020 -CHL plan-14 H2 0.020 -CHL plan-14 C4 0.020 -CHL plan-14 C5 0.020 +CHL plan-12 CHC 0.020 +CHL plan-12 NC 0.020 +CHL plan-13 C1C 0.020 +CHL plan-13 C2C 0.020 +CHL plan-13 C3C 0.020 +CHL plan-13 CMC 0.020 +CHL plan-14 C2C 0.020 +CHL plan-14 C3C 0.020 +CHL plan-14 C4C 0.020 +CHL plan-14 CAC 0.020 +CHL plan-15 C3C 0.020 +CHL plan-15 C4C 0.020 +CHL plan-15 CHD 0.020 +CHL plan-15 NC 0.020 +CHL plan-16 C2C 0.020 +CHL plan-16 CMC 0.020 +CHL plan-16 H17 0.020 +CHL plan-16 OMC 0.020 +CHL plan-17 C3D 0.020 +CHL plan-17 CAD 0.020 +CHL plan-17 CBD 0.020 +CHL plan-17 OBD 0.020 +CHL plan-18 CBD 0.020 +CHL plan-18 CGD 0.020 +CHL plan-18 O1D 0.020 +CHL plan-18 O2D 0.020 +CHL plan-19 C1 0.020 +CHL plan-19 C2 0.020 +CHL plan-19 C3 0.020 +CHL plan-19 H32 0.020 +CHL plan-20 C2 0.020 +CHL plan-20 C3 0.020 +CHL plan-20 C4 0.020 +CHL plan-20 C5 0.020 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CHL acedrg 284 "dictionary generator" +CHL acedrg_database 12 "data source" +CHL rdkit 2019.09.1 "Chemoinformatics tool" +CHL servalcat 0.4.62 'optimization tool' diff --git a/c/CJI.cif b/c/CJI.cif new file mode 100644 index 0000000000..251e680e6c --- /dev/null +++ b/c/CJI.cif @@ -0,0 +1,219 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CJI CJI "cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 23 13 . + +data_comp_CJI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CJI RH3 RH3 RH RH 3.00 29.785 -11.123 14.606 +CJI RH4 RH4 RH RH 3.00 31.155 -9.427 15.166 +CJI O9 O9 O O -1 31.251 -10.752 13.163 +CJI O12 O12 O O 0 28.623 -9.875 13.396 +CJI O14 O14 O O -1 30.897 -12.521 15.689 +CJI O15 O15 O O -1 32.184 -7.645 14.152 +CJI O11 O11 O OC -1 29.109 -8.377 14.950 +CJI O10 O10 O O -1 33.206 -10.439 15.458 +CJI C1 C1 C C 0 28.532 -8.731 13.897 +CJI C2 C2 C CH3 0 27.673 -7.715 13.196 +CJI N1 N1 N NRD5 -1 28.198 -11.568 15.933 +CJI N2 N2 N NRD5 0 26.107 -11.661 16.705 +CJI C3 C3 C CR15 0 26.913 -11.212 15.720 +CJI C4 C4 C CR15 0 26.928 -12.327 17.569 +CJI C5 C5 C CR15 0 28.185 -12.272 17.107 +CJI HO9 HO9 H H 0 30.888 -10.373 12.474 +CJI H1 H1 H H 0 30.516 -13.297 15.636 +CJI H2 H2 H H 0 31.587 -7.138 13.782 +CJI H3 H3 H H 0 33.145 -11.040 16.078 +CJI H5 H5 H H 0 27.275 -8.112 12.407 +CJI H6 H6 H H 0 28.215 -6.956 12.934 +CJI H7 H7 H H 0 26.971 -7.416 13.793 +CJI H8 H8 H H 0 26.617 -10.714 14.980 +CJI H9 H9 H H 0 26.654 -12.755 18.362 +CJI H10 H10 H H 0 28.938 -12.655 17.522 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CJI O9 O(H) +CJI O12 O(CCO) +CJI O14 O(H) +CJI O15 O(H) +CJI O11 O(CCO) +CJI O10 O(H) +CJI C1 C(CH3)(O)2 +CJI C2 C(COO)(H)3 +CJI N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +CJI N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +CJI C3 C[5a](N[5a]C[5a])2(H){2|H<1>} +CJI C4 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +CJI C5 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +CJI HO9 H(O) +CJI H1 H(O) +CJI H2 H(O) +CJI H3 H(O) +CJI H5 H(CCHH) +CJI H6 H(CCHH) +CJI H7 H(CCHH) +CJI H8 H(C[5a]N[5a]2) +CJI H9 H(C[5a]C[5a]N[5a]) +CJI H10 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CJI O9 RH3 SING n 2.09 0.08 2.09 0.08 +CJI RH3 O12 SING n 2.09 0.08 2.09 0.08 +CJI RH3 O14 SING n 2.09 0.08 2.09 0.08 +CJI RH3 N1 SING n 2.09 0.06 2.09 0.06 +CJI O15 RH4 SING n 2.29 0.16 2.29 0.16 +CJI RH4 O11 SING n 2.29 0.16 2.29 0.16 +CJI RH4 O10 SING n 2.29 0.16 2.29 0.16 +CJI O12 C1 DOUBLE n 1.251 0.0200 1.251 0.0200 +CJI O11 C1 SINGLE n 1.251 0.0200 1.251 0.0200 +CJI C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 +CJI N1 C3 SINGLE y 1.348 0.0131 1.348 0.0131 +CJI N1 C5 SINGLE y 1.369 0.0200 1.369 0.0200 +CJI N2 C3 DOUBLE y 1.348 0.0131 1.348 0.0131 +CJI N2 C4 SINGLE y 1.369 0.0200 1.369 0.0200 +CJI C4 C5 DOUBLE y 1.345 0.0182 1.345 0.0182 +CJI O9 HO9 SINGLE n 0.972 0.0180 0.866 0.0200 +CJI O14 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +CJI O15 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +CJI O10 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +CJI C2 H5 SINGLE n 1.092 0.0100 0.969 0.0158 +CJI C2 H6 SINGLE n 1.092 0.0100 0.969 0.0158 +CJI C2 H7 SINGLE n 1.092 0.0100 0.969 0.0158 +CJI C3 H8 SINGLE n 1.085 0.0150 0.940 0.0200 +CJI C4 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +CJI C5 H10 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CJI RH3 O9 HO9 109.47 5.0 +CJI RH3 O12 C1 109.47 5.0 +CJI RH3 O14 H1 109.47 5.0 +CJI RH4 O15 H2 109.47 5.0 +CJI RH4 O11 C1 109.47 5.0 +CJI RH4 O10 H3 109.47 5.0 +CJI O12 C1 O11 124.069 3.00 +CJI O12 C1 C2 117.966 3.00 +CJI O11 C1 C2 117.966 3.00 +CJI C1 C2 H5 109.683 1.50 +CJI C1 C2 H6 109.683 1.50 +CJI C1 C2 H7 109.683 1.50 +CJI H5 C2 H6 109.386 2.29 +CJI H5 C2 H7 109.386 2.29 +CJI H6 C2 H7 109.386 2.29 +CJI C3 N1 C5 104.411 3.00 +CJI C3 N2 C4 104.411 3.00 +CJI N1 C3 N2 110.895 1.58 +CJI N1 C3 H8 124.553 1.50 +CJI N2 C3 H8 124.553 1.50 +CJI N2 C4 C5 110.142 3.00 +CJI N2 C4 H9 124.507 2.79 +CJI C5 C4 H9 125.351 1.50 +CJI N1 C5 C4 110.142 3.00 +CJI N1 C5 H10 124.507 2.79 +CJI C4 C5 H10 125.351 1.50 +CJI O12 RH3 O9 85.421 5.0 +CJI O12 RH3 N1 92.382 5.0 +CJI O12 RH3 O14 174.615 5.0 +CJI O9 RH3 N1 175.447 5.0 +CJI O9 RH3 O14 97.654 5.0 +CJI N1 RH3 O14 84.852 5.0 +CJI O11 RH4 O15 90.0 5.0 +CJI O11 RH4 O10 180.0 5.0 +CJI O15 RH4 O10 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CJI const_sp2_sp2_7 N2 C4 C5 N1 0.000 0.0 1 +CJI const_10 H9 C4 C5 H10 0.000 0.0 1 +CJI sp2_sp3_1 O12 C1 C2 H5 0.000 20.0 6 +CJI const_sp2_sp2_1 N2 C3 N1 C5 0.000 0.0 1 +CJI const_11 C4 C5 N1 C3 0.000 0.0 1 +CJI const_sp2_sp2_3 N1 C3 N2 C4 0.000 0.0 1 +CJI const_sp2_sp2_5 C5 C4 N2 C3 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CJI plan-1 C3 0.020 +CJI plan-1 C4 0.020 +CJI plan-1 C5 0.020 +CJI plan-1 H10 0.020 +CJI plan-1 H8 0.020 +CJI plan-1 H9 0.020 +CJI plan-1 N1 0.020 +CJI plan-1 N2 0.020 +CJI plan-2 C1 0.020 +CJI plan-2 C2 0.020 +CJI plan-2 O11 0.020 +CJI plan-2 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CJI ring-1 N1 YES +CJI ring-1 N2 YES +CJI ring-1 C3 YES +CJI ring-1 C4 YES +CJI ring-1 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CJI acedrg 290 "dictionary generator" +CJI acedrg_database 12 "data source" +CJI rdkit 2019.09.1 "Chemoinformatics tool" +CJI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CJI servalcat 0.4.62 'optimization tool' diff --git a/c/CL0.cif b/c/CL0.cif index 8a7c005437..cb992f3d0a 100644 --- a/c/CL0.cif +++ b/c/CL0.cif @@ -7,155 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CL0 CL0 'CHLOROPHYLL A isomer ' NON-POLYMER 137 65 . +CL0 CL0 "CHLOROPHYLL A ISOMER" NON-POLYMER 136 64 . data_comp_CL0 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CL0 O1D O O -0.500 28.235 70.652 18.184 -CL0 CGD C C 0.000 28.304 71.373 17.164 -CL0 O2D O O2 -0.500 27.597 71.146 16.157 -CL0 CED C CH3 0.000 26.507 70.120 15.984 -CL0 HED3 H H 0.000 26.893 69.137 16.130 -CL0 HED2 H H 0.000 25.725 70.284 16.690 -CL0 HED1 H H 0.000 26.093 70.177 15.004 -CL0 CBD C CH1 0.000 29.296 72.550 17.091 -CL0 HBD H H 0.000 29.820 72.548 16.125 -CL0 CAD C CR5 0.000 28.536 73.884 17.288 -CL0 OBD O O 0.000 27.541 74.168 16.623 -CL0 C3D C CR55 0.000 29.263 74.658 18.268 -CL0 C2D C CR5 0.000 29.429 75.892 18.838 -CL0 CMD C CH3 0.000 28.633 77.184 18.566 -CL0 HMD3 H H 0.000 28.172 77.520 19.462 -CL0 HMD2 H H 0.000 29.285 77.941 18.206 -CL0 HMD1 H H 0.000 27.882 76.999 17.838 -CL0 C1D C CR5 0.000 30.543 75.734 19.772 -CL0 CHD C C1 0.000 31.077 76.711 20.624 -CL0 HHD H H 0.000 30.682 77.709 20.534 -CL0 C4D C CR55 0.000 30.259 73.785 18.824 -CL0 ND N NT 0.000 30.991 74.430 19.778 -CL0 MG MG MG 0.000 32.169 73.436 21.100 -CL0 NC N NR5 1.000 32.707 75.299 21.862 -CL0 C4C C CR5 0.000 32.085 76.504 21.588 -CL0 C3C C CR5 0.000 32.651 77.512 22.444 -CL0 CAC C CH2 0.000 32.318 79.048 22.410 -CL0 HAC1 H H 0.000 31.844 79.296 21.458 -CL0 HAC2 H H 0.000 33.241 79.622 22.516 -CL0 CBC C CH3 0.000 31.374 79.387 23.551 -CL0 HBC3 H H 0.000 30.479 78.829 23.448 -CL0 HBC2 H H 0.000 31.834 79.147 24.475 -CL0 HBC1 H H 0.000 31.148 80.422 23.528 -CL0 C2C C CR5 0.000 33.573 76.903 23.240 -CL0 CMC C CH3 0.000 34.428 77.567 24.361 -CL0 HMC3 H H 0.000 34.249 77.084 25.291 -CL0 HMC2 H H 0.000 35.462 77.489 24.126 -CL0 HMC1 H H 0.000 34.174 78.595 24.454 -CL0 C1C C CR5 0.000 33.651 75.526 22.843 -CL0 CHC C C1 0.000 34.551 74.571 23.367 -CL0 HHC H H 0.000 35.227 74.903 24.137 -CL0 NB N NR5 0.000 33.880 72.640 21.984 -CL0 C4B C CR5 0.000 34.640 73.223 22.970 -CL0 C3B C CR5 0.000 35.546 72.203 23.514 -CL0 CAB C C1 0.000 36.535 72.169 24.565 -CL0 HAB H H 0.000 37.127 71.281 24.711 -CL0 CBB C C2 0.000 36.727 73.246 25.372 -CL0 HBB2 H H 0.000 37.470 73.221 26.162 -CL0 HBB1 H H 0.000 36.140 74.149 25.240 -CL0 C2B C CR5 0.000 35.354 71.069 22.782 -CL0 CMB C CH3 0.000 36.011 69.724 22.917 -CL0 HMB3 H H 0.000 35.277 68.994 23.136 -CL0 HMB2 H H 0.000 36.496 69.476 22.009 -CL0 HMB1 H H 0.000 36.722 69.756 23.701 -CL0 C1B C CR5 0.000 34.338 71.345 21.801 -CL0 CHB C C1 0.000 33.881 70.407 20.869 -CL0 HHB H H 0.000 34.380 69.453 20.879 -CL0 CHA C CR5 0.000 30.311 72.514 18.250 -CL0 C1A C C 0.000 31.186 71.518 18.677 -CL0 NA N N 1.000 32.069 71.687 19.759 -CL0 C4A C C 0.000 32.858 70.551 19.925 -CL0 C3A C CH1 0.000 32.428 69.486 18.951 -CL0 H3A H H 0.000 33.288 69.104 18.384 -CL0 CMA C CH3 0.000 31.740 68.352 19.731 -CL0 HMA3 H H 0.000 30.951 68.750 20.316 -CL0 HMA2 H H 0.000 31.348 67.639 19.052 -CL0 HMA1 H H 0.000 32.444 67.879 20.367 -CL0 C2A C CH1 0.000 31.431 70.184 18.024 -CL0 H2A H H 0.000 30.493 69.612 18.001 -CL0 CAA C CH2 0.000 32.015 70.264 16.604 -CL0 HAA1 H H 0.000 33.013 70.699 16.691 -CL0 HAA2 H H 0.000 31.374 70.937 16.030 -CL0 CBA C CH2 0.000 32.107 68.901 15.885 -CL0 HBA1 H H 0.000 32.822 68.276 16.424 -CL0 HBA2 H H 0.000 32.469 69.072 14.869 -CL0 CGA C C 0.000 30.752 68.199 15.833 -CL0 O1A O O -0.500 29.772 68.788 15.326 -CL0 O2A O O2 -0.500 30.563 67.073 16.343 -CL0 C1 C CH2 0.000 29.150 66.541 16.532 -CL0 H11 H H 0.000 29.164 65.456 16.656 -CL0 H12 H H 0.000 28.527 66.800 15.673 -CL0 C2 C C1 0.000 28.601 67.168 17.745 -CL0 H2 H H 0.000 28.257 68.182 17.630 -CL0 C3 C C 0.000 28.467 66.631 19.011 -CL0 C4 C CH3 0.000 28.876 65.188 19.371 -CL0 H43 H H 0.000 28.324 64.497 18.783 -CL0 H42 H H 0.000 29.913 65.048 19.186 -CL0 H41 H H 0.000 28.680 65.001 20.398 -CL0 C5 C CH2 0.000 27.810 67.400 20.169 -CL0 H51 H H 0.000 28.196 68.422 20.175 -CL0 H52 H H 0.000 28.071 66.908 21.109 -CL0 C6 C CH2 0.000 26.271 67.429 20.010 -CL0 H61 H H 0.000 26.015 67.269 18.961 -CL0 H62 H H 0.000 25.895 68.402 20.331 -CL0 C7 C CH2 0.000 25.650 66.348 20.849 -CL0 H71 H H 0.000 25.939 66.556 21.881 -CL0 H72 H H 0.000 26.105 65.409 20.527 -CL0 C8 C CH1 0.000 24.112 66.235 20.756 -CL0 H8 H H 0.000 23.769 65.520 21.517 -CL0 C9 C CH3 0.000 23.420 67.574 21.004 -CL0 H93 H H 0.000 23.665 67.925 21.973 -CL0 H92 H H 0.000 23.743 68.278 20.282 -CL0 H91 H H 0.000 22.371 67.449 20.930 -CL0 C10 C CH2 0.000 23.724 65.703 19.389 -CL0 H101 H H 0.000 24.021 66.474 18.674 -CL0 H102 H H 0.000 22.635 65.619 19.400 -CL0 C11 C CH2 0.000 24.332 64.373 18.983 -CL0 H111 H H 0.000 24.084 63.586 19.699 -CL0 H112 H H 0.000 25.417 64.444 18.884 -CL0 C12 C CH2 0.000 23.717 64.042 17.629 -CL0 H121 H H 0.000 23.580 65.000 17.124 -CL0 H122 H H 0.000 22.741 63.603 17.846 -CL0 C13 C CH1 0.000 24.516 63.094 16.723 -CL0 H13 H H 0.000 23.903 62.913 15.829 -CL0 C14 C CH3 0.000 24.753 61.731 17.384 -CL0 H143 H H 0.000 25.297 61.863 18.284 -CL0 H142 H H 0.000 23.821 61.274 17.600 -CL0 H141 H H 0.000 25.306 61.109 16.727 -CL0 C15 C CH2 0.000 25.824 63.759 16.243 -CL0 H151 H H 0.000 26.165 63.172 15.388 -CL0 H152 H H 0.000 26.537 63.652 17.064 -CL0 C16 C CH2 0.000 25.720 65.226 15.846 -CL0 H161 H H 0.000 26.738 65.611 15.760 -CL0 H162 H H 0.000 25.204 65.745 16.657 -CL0 C17 C CH2 0.000 24.979 65.456 14.544 -CL0 H171 H H 0.000 23.972 65.052 14.669 -CL0 H172 H H 0.000 25.503 64.891 13.770 -CL0 C18 C CH1 0.000 24.892 66.933 14.132 -CL0 H18 H H 0.000 25.917 67.324 14.059 -CL0 C20 C CH3 0.000 24.157 67.752 15.163 -CL0 H203 H H 0.000 23.175 67.374 15.274 -CL0 H202 H H 0.000 24.668 67.691 16.087 -CL0 H201 H H 0.000 24.117 68.760 14.844 -CL0 C19 C CH3 0.000 24.229 67.109 12.780 -CL0 H193 H H 0.000 24.789 66.593 12.045 -CL0 H192 H H 0.000 23.246 66.717 12.817 -CL0 H191 H H 0.000 24.191 68.139 12.539 +CL0 MG MG MG MG 2.00 -0.529 -7.086 33.504 +CL0 CHA CHA C CR5 0 1.201 -9.182 31.359 +CL0 CHB CHB C C1 0 -2.555 -6.248 30.841 +CL0 CHC CHC C C1 0 -2.247 -5.070 35.603 +CL0 CHD CHD C C1 0 1.576 -7.993 36.170 +CL0 NA NA N NRD5 0 -0.694 -7.719 31.412 +CL0 C1A C1A C CR5 0 0.086 -8.632 30.737 +CL0 C2A C2A C CH1 0 -0.411 -8.875 29.322 +CL0 C3A C3A C CH1 0 -1.205 -7.550 29.080 +CL0 C4A C4A C CR5 0 -1.517 -7.137 30.516 +CL0 CMA CMA C CH3 0 -0.419 -6.489 28.301 +CL0 CAA CAA C CH2 0 -1.242 -10.169 29.190 +CL0 CBA CBA C CH2 0 -1.338 -10.749 27.777 +CL0 CGA CGA C C 0 -2.140 -12.023 27.681 +CL0 O1A O1A O O 0 -3.341 -12.075 27.587 +CL0 O2A O2A O O 0 -1.365 -13.132 27.713 +CL0 NB NB N NRD5 -1 -2.167 -5.828 33.245 +CL0 C1B C1B C CR5 0 -2.896 -5.638 32.116 +CL0 C2B C2B C CR5 0 -3.972 -4.802 32.399 +CL0 C3B C3B C CR5 0 -3.880 -4.432 33.772 +CL0 C4B C4B C CR5 0 -2.769 -5.112 34.273 +CL0 CMB CMB C CH3 0 -5.025 -4.353 31.423 +CL0 CAB CAB C C1 0 -4.796 -3.588 34.590 +CL0 CBB CBB C C2 0 -5.593 -2.584 34.300 +CL0 NC NC N NRD5 0 -0.376 -6.628 35.608 +CL0 C1C C1C C CR5 0 -1.143 -5.697 36.228 +CL0 C2C C2C C CR5 0 -0.645 -5.498 37.500 +CL0 C3C C3C C CR5 0 0.434 -6.325 37.660 +CL0 C4C C4C C CR5 0 0.587 -7.033 36.486 +CL0 CMC CMC C CH3 0 -1.160 -4.545 38.549 +CL0 CAC CAC C CH2 0 1.302 -6.448 38.887 +CL0 CBC CBC C CH3 0 2.535 -5.555 38.827 +CL0 ND ND N NRD5 -1 0.996 -8.376 33.849 +CL0 C1D C1D C CR5 0 1.872 -8.518 34.910 +CL0 C2D C2D C CR5 0 3.033 -9.183 34.457 +CL0 C3D C3D C CR55 0 2.822 -9.469 33.085 +CL0 C4D C4D C CR55 0 1.570 -8.974 32.748 +CL0 CMD CMD C CH3 0 4.258 -9.552 35.229 +CL0 CAD CAD C CR5 0 3.416 -10.083 31.893 +CL0 OBD OBD O O 0 4.532 -10.550 31.712 +CL0 CBD CBD C CH1 0 2.305 -10.050 30.772 +CL0 CGD CGD C C 0 1.906 -11.498 30.536 +CL0 O1D O1D O O 0 1.013 -12.058 31.113 +CL0 O2D O2D O O 0 2.722 -12.107 29.664 +CL0 CED CED C CH3 0 2.230 -12.319 28.315 +CL0 C1 C1 C CH2 0 -0.872 -13.744 26.487 +CL0 C2 C2 C C1 0 -0.946 -15.242 26.426 +CL0 C3 C3 C C 0 -0.593 -16.161 27.335 +CL0 C4 C4 C CH3 0 -0.034 -17.494 26.885 +CL0 C5 C5 C CH2 0 -0.828 -16.051 28.832 +CL0 C6 C6 C CH2 0 0.322 -15.440 29.640 +CL0 C7 C7 C CH2 0 0.431 -15.846 31.136 +CL0 C8 C8 C CH1 0 1.720 -16.644 31.547 +CL0 C9 C9 C CH3 0 1.364 -18.002 32.194 +CL0 C10 C10 C CH2 0 2.754 -15.848 32.416 +CL0 C11 C11 C CH2 0 4.216 -15.839 31.912 +CL0 C12 C12 C CH2 0 4.726 -14.491 31.366 +CL0 C13 C13 C CH1 0 6.250 -14.440 31.022 +CL0 C14 C14 C CH3 0 6.883 -13.073 31.405 +CL0 C15 C15 C CH2 0 6.667 -14.930 29.596 +CL0 C16 C16 C CH2 0 6.249 -14.051 28.394 +CL0 C17 C17 C CH2 0 6.440 -14.669 26.997 +CL0 C18 C18 C CH1 0 5.672 -13.985 25.837 +CL0 C19 C19 C CH3 0 6.498 -13.892 24.539 +CL0 C20 C20 C CH3 0 4.295 -14.632 25.572 +CL0 H1 H1 H H 0 -3.108 -5.988 30.122 +CL0 H2 H2 H H 0 -2.734 -4.497 36.176 +CL0 H3 H3 H H 0 2.162 -8.255 36.866 +CL0 H71 H71 H H 0 0.366 -8.944 28.706 +CL0 H72 H72 H H 0 -2.047 -7.698 28.572 +CL0 H4 H4 H H 0 -0.969 -5.692 28.185 +CL0 H5 H5 H H 0 -0.173 -6.835 27.423 +CL0 H6 H6 H H 0 0.390 -6.248 28.790 +CL0 H7 H7 H H 0 -2.155 -9.995 29.519 +CL0 H8 H8 H H 0 -0.849 -10.850 29.776 +CL0 H9 H9 H H 0 -0.431 -10.916 27.442 +CL0 H10 H10 H H 0 -1.747 -10.078 27.188 +CL0 H11 H11 H H 0 -5.859 -4.190 31.891 +CL0 H12 H12 H H 0 -5.173 -5.040 30.754 +CL0 H13 H13 H H 0 -4.736 -3.535 30.986 +CL0 H14 H14 H H 0 -4.758 -3.740 35.521 +CL0 H15 H15 H H 0 -6.088 -2.166 34.985 +CL0 H16 H16 H H 0 -5.681 -2.288 33.410 +CL0 H17 H17 H H 0 -1.254 -5.009 39.396 +CL0 H18 H18 H H 0 -2.023 -4.190 38.290 +CL0 H19 H19 H H 0 -0.532 -3.812 38.655 +CL0 H20 H20 H H 0 1.594 -7.383 38.985 +CL0 H21 H21 H H 0 0.781 -6.220 39.691 +CL0 H22 H22 H H 0 3.065 -5.675 39.636 +CL0 H23 H23 H H 0 2.260 -4.623 38.756 +CL0 H24 H24 H H 0 3.073 -5.794 38.049 +CL0 H25 H25 H H 0 4.680 -10.325 34.818 +CL0 H26 H26 H H 0 4.013 -9.766 36.144 +CL0 H27 H27 H H 0 4.880 -8.805 35.227 +CL0 H28 H28 H H 0 2.628 -9.653 29.919 +CL0 H29 H29 H H 0 1.414 -12.843 28.347 +CL0 H30 H30 H H 0 2.900 -12.796 27.799 +CL0 H31 H31 H H 0 2.049 -11.461 27.898 +CL0 H32 H32 H H 0 0.066 -13.478 26.368 +CL0 H33 H33 H H 0 -1.381 -13.382 25.728 +CL0 H34 H34 H H 0 -1.137 -15.558 25.558 +CL0 H35 H35 H H 0 0.121 -17.488 25.927 +CL0 H36 H36 H H 0 -0.662 -18.200 27.099 +CL0 H37 H37 H H 0 0.807 -17.666 27.337 +CL0 H38 H38 H H 0 -1.023 -16.941 29.188 +CL0 H39 H39 H H 0 -1.624 -15.503 28.980 +CL0 H40 H40 H H 0 0.214 -14.465 29.598 +CL0 H41 H41 H H 0 1.163 -15.651 29.178 +CL0 H42 H42 H H 0 -0.360 -16.379 31.371 +CL0 H43 H43 H H 0 0.382 -15.023 31.671 +CL0 H44 H44 H H 0 2.185 -16.861 30.696 +CL0 H45 H45 H H 0 2.178 -18.499 32.385 +CL0 H46 H46 H H 0 0.810 -18.521 31.586 +CL0 H47 H47 H H 0 0.878 -17.852 33.023 +CL0 H48 H48 H H 0 2.756 -16.220 33.325 +CL0 H49 H49 H H 0 2.453 -14.916 32.496 +CL0 H50 H50 H H 0 4.328 -16.520 31.213 +CL0 H51 H51 H H 0 4.793 -16.106 32.662 +CL0 H52 H52 H H 0 4.527 -13.799 32.035 +CL0 H53 H53 H H 0 4.208 -14.273 30.561 +CL0 H54 H54 H H 0 6.673 -15.115 31.616 +CL0 H55 H55 H H 0 7.830 -13.073 31.181 +CL0 H56 H56 H H 0 6.783 -12.924 32.361 +CL0 H57 H57 H H 0 6.439 -12.356 30.922 +CL0 H58 H58 H H 0 6.289 -15.827 29.463 +CL0 H59 H59 H H 0 7.644 -15.024 29.577 +CL0 H60 H60 H H 0 6.765 -13.216 28.426 +CL0 H61 H61 H H 0 5.303 -13.807 28.498 +CL0 H62 H62 H H 0 6.175 -15.614 27.037 +CL0 H63 H63 H H 0 7.401 -14.650 26.794 +CL0 H64 H64 H H 0 5.492 -13.049 26.114 +CL0 H65 H65 H H 0 5.988 -13.423 23.857 +CL0 H66 H66 H H 0 6.715 -14.786 24.223 +CL0 H67 H67 H H 0 7.322 -13.405 24.713 +CL0 H68 H68 H H 0 3.762 -14.606 26.385 +CL0 H69 H69 H H 0 4.414 -15.557 25.295 +CL0 H70 H70 H H 0 3.830 -14.142 24.871 loop_ _chem_comp_tree.comp_id @@ -163,307 +165,449 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CL0 O1D n/a CGD START -CL0 CGD O1D CBD . -CL0 O2D CGD CED . -CL0 CED O2D HED1 . -CL0 HED3 CED . . -CL0 HED2 CED . . -CL0 HED1 CED . . -CL0 CBD CGD CHA . -CL0 HBD CBD . . -CL0 CAD CBD C3D . -CL0 OBD CAD . . -CL0 C3D CAD C4D . -CL0 C2D C3D C1D . -CL0 CMD C2D HMD1 . -CL0 HMD3 CMD . . -CL0 HMD2 CMD . . -CL0 HMD1 CMD . . -CL0 C1D C2D CHD . -CL0 CHD C1D HHD . -CL0 HHD CHD . . -CL0 C4D C3D ND . -CL0 ND C4D MG . -CL0 MG ND NB . -CL0 NC MG C4C . -CL0 C4C NC C3C . -CL0 C3C C4C C2C . -CL0 CAC C3C CBC . -CL0 HAC1 CAC . . -CL0 HAC2 CAC . . -CL0 CBC CAC HBC1 . -CL0 HBC3 CBC . . -CL0 HBC2 CBC . . -CL0 HBC1 CBC . . -CL0 C2C C3C C1C . -CL0 CMC C2C HMC1 . -CL0 HMC3 CMC . . -CL0 HMC2 CMC . . -CL0 HMC1 CMC . . -CL0 C1C C2C CHC . -CL0 CHC C1C HHC . -CL0 HHC CHC . . -CL0 NB MG C4B . -CL0 C4B NB C3B . -CL0 C3B C4B C2B . -CL0 CAB C3B CBB . -CL0 HAB CAB . . -CL0 CBB CAB HBB1 . -CL0 HBB2 CBB . . -CL0 HBB1 CBB . . -CL0 C2B C3B C1B . -CL0 CMB C2B HMB1 . -CL0 HMB3 CMB . . -CL0 HMB2 CMB . . -CL0 HMB1 CMB . . -CL0 C1B C2B CHB . -CL0 CHB C1B HHB . -CL0 HHB CHB . . -CL0 CHA CBD C1A . -CL0 C1A CHA NA . -CL0 NA C1A C4A . -CL0 C4A NA C3A . -CL0 C3A C4A C2A . -CL0 H3A C3A . . -CL0 CMA C3A HMA1 . -CL0 HMA3 CMA . . -CL0 HMA2 CMA . . -CL0 HMA1 CMA . . -CL0 C2A C3A CAA . -CL0 H2A C2A . . -CL0 CAA C2A CBA . -CL0 HAA1 CAA . . -CL0 HAA2 CAA . . -CL0 CBA CAA CGA . -CL0 HBA1 CBA . . -CL0 HBA2 CBA . . -CL0 CGA CBA O2A . -CL0 O1A CGA . . -CL0 O2A CGA C1 . -CL0 C1 O2A C2 . -CL0 H11 C1 . . -CL0 H12 C1 . . -CL0 C2 C1 C3 . -CL0 H2 C2 . . -CL0 C3 C2 C5 . -CL0 C4 C3 H41 . -CL0 H43 C4 . . -CL0 H42 C4 . . -CL0 H41 C4 . . -CL0 C5 C3 C6 . -CL0 H51 C5 . . -CL0 H52 C5 . . -CL0 C6 C5 C7 . -CL0 H61 C6 . . -CL0 H62 C6 . . -CL0 C7 C6 C8 . -CL0 H71 C7 . . -CL0 H72 C7 . . -CL0 C8 C7 C10 . -CL0 H8 C8 . . -CL0 C9 C8 H91 . -CL0 H93 C9 . . -CL0 H92 C9 . . -CL0 H91 C9 . . -CL0 C10 C8 C11 . -CL0 H101 C10 . . -CL0 H102 C10 . . -CL0 C11 C10 C12 . -CL0 H111 C11 . . -CL0 H112 C11 . . -CL0 C12 C11 C13 . -CL0 H121 C12 . . -CL0 H122 C12 . . -CL0 C13 C12 C15 . -CL0 H13 C13 . . -CL0 C14 C13 H141 . -CL0 H143 C14 . . -CL0 H142 C14 . . -CL0 H141 C14 . . -CL0 C15 C13 C16 . -CL0 H151 C15 . . -CL0 H152 C15 . . -CL0 C16 C15 C17 . -CL0 H161 C16 . . -CL0 H162 C16 . . -CL0 C17 C16 C18 . -CL0 H171 C17 . . -CL0 H172 C17 . . -CL0 C18 C17 C19 . -CL0 H18 C18 . . -CL0 C20 C18 H201 . -CL0 H203 C20 . . -CL0 H202 C20 . . -CL0 H201 C20 . . -CL0 C19 C18 H191 . -CL0 H193 C19 . . -CL0 H192 C19 . . -CL0 H191 C19 . END -CL0 MG NA . ADD -CL0 CHA C4D . ADD -CL0 CHB C4A . ADD -CL0 CHC C4B . ADD -CL0 CHD C4C . ADD -CL0 C1A C2A . ADD -CL0 NB C1B . ADD -CL0 NC C1C . ADD -CL0 ND C1D . ADD +CL0 O1D n/a CGD START +CL0 CGD O1D CBD . +CL0 O2D CGD CED . +CL0 CED O2D HED1 . +CL0 HED3 CED . . +CL0 HED2 CED . . +CL0 HED1 CED . . +CL0 CBD CGD CHA . +CL0 HBD CBD . . +CL0 CAD CBD C3D . +CL0 OBD CAD . . +CL0 C3D CAD C4D . +CL0 C2D C3D C1D . +CL0 CMD C2D HMD1 . +CL0 HMD3 CMD . . +CL0 HMD2 CMD . . +CL0 HMD1 CMD . . +CL0 C1D C2D CHD . +CL0 CHD C1D HHD . +CL0 HHD CHD . . +CL0 C4D C3D ND . +CL0 ND C4D MG . +CL0 MG ND NB . +CL0 NC MG C4C . +CL0 C4C NC C3C . +CL0 C3C C4C C2C . +CL0 CAC C3C CBC . +CL0 HAC1 CAC . . +CL0 HAC2 CAC . . +CL0 CBC CAC HBC1 . +CL0 HBC3 CBC . . +CL0 HBC2 CBC . . +CL0 HBC1 CBC . . +CL0 C2C C3C C1C . +CL0 CMC C2C HMC1 . +CL0 HMC3 CMC . . +CL0 HMC2 CMC . . +CL0 HMC1 CMC . . +CL0 C1C C2C CHC . +CL0 CHC C1C HHC . +CL0 HHC CHC . . +CL0 NB MG C4B . +CL0 C4B NB C3B . +CL0 C3B C4B C2B . +CL0 CAB C3B CBB . +CL0 HAB CAB . . +CL0 CBB CAB HBB1 . +CL0 HBB2 CBB . . +CL0 HBB1 CBB . . +CL0 C2B C3B C1B . +CL0 CMB C2B HMB1 . +CL0 HMB3 CMB . . +CL0 HMB2 CMB . . +CL0 HMB1 CMB . . +CL0 C1B C2B CHB . +CL0 CHB C1B HHB . +CL0 HHB CHB . . +CL0 CHA CBD C1A . +CL0 C1A CHA NA . +CL0 NA C1A C4A . +CL0 C4A NA C3A . +CL0 C3A C4A C2A . +CL0 H3A C3A . . +CL0 CMA C3A HMA1 . +CL0 HMA3 CMA . . +CL0 HMA2 CMA . . +CL0 HMA1 CMA . . +CL0 C2A C3A CAA . +CL0 H2A C2A . . +CL0 CAA C2A CBA . +CL0 HAA1 CAA . . +CL0 HAA2 CAA . . +CL0 CBA CAA CGA . +CL0 HBA1 CBA . . +CL0 HBA2 CBA . . +CL0 CGA CBA O2A . +CL0 O1A CGA . . +CL0 O2A CGA C1 . +CL0 C1 O2A C2 . +CL0 H11 C1 . . +CL0 H12 C1 . . +CL0 C2 C1 C3 . +CL0 H2 C2 . . +CL0 C3 C2 C5 . +CL0 C4 C3 H41 . +CL0 H43 C4 . . +CL0 H42 C4 . . +CL0 H41 C4 . . +CL0 C5 C3 C6 . +CL0 H51 C5 . . +CL0 H52 C5 . . +CL0 C6 C5 C7 . +CL0 H61 C6 . . +CL0 H62 C6 . . +CL0 C7 C6 C8 . +CL0 H71 C7 . . +CL0 H72 C7 . . +CL0 C8 C7 C10 . +CL0 H8 C8 . . +CL0 C9 C8 H91 . +CL0 H93 C9 . . +CL0 H92 C9 . . +CL0 H91 C9 . . +CL0 C10 C8 C11 . +CL0 H101 C10 . . +CL0 H102 C10 . . +CL0 C11 C10 C12 . +CL0 H111 C11 . . +CL0 H112 C11 . . +CL0 C12 C11 C13 . +CL0 H121 C12 . . +CL0 H122 C12 . . +CL0 C13 C12 C15 . +CL0 H13 C13 . . +CL0 C14 C13 H141 . +CL0 H143 C14 . . +CL0 H142 C14 . . +CL0 H141 C14 . . +CL0 C15 C13 C16 . +CL0 H151 C15 . . +CL0 H152 C15 . . +CL0 C16 C15 C17 . +CL0 H161 C16 . . +CL0 H162 C16 . . +CL0 C17 C16 C18 . +CL0 H171 C17 . . +CL0 H172 C17 . . +CL0 C18 C17 C19 . +CL0 H18 C18 . . +CL0 C20 C18 H201 . +CL0 H203 C20 . . +CL0 H202 C20 . . +CL0 H201 C20 . . +CL0 C19 C18 H191 . +CL0 H193 C19 . . +CL0 H192 C19 . . +CL0 H191 C19 . END +CL0 MG NA . ADD +CL0 CHA C4D . ADD +CL0 CHB C4A . ADD +CL0 CHC C4B . ADD +CL0 CHD C4C . ADD +CL0 C1A C2A . ADD +CL0 NB C1B . ADD +CL0 NC C1C . ADD +CL0 ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CL0 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +CL0 CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CL0 CHC C(C[5a]C[5a]N[5a])2(H) +CL0 CHD C(C[5a]C[5a]N[5a])2(H) +CL0 NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +CL0 C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +CL0 C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +CL0 C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +CL0 C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +CL0 CMA C(C[5]C[5]2H)(H)3 +CL0 CAA C(C[5]C[5]2H)(CCHH)(H)2 +CL0 CBA C(CC[5]HH)(COO)(H)2 +CL0 CGA C(CCHH)(OC)(O) +CL0 O1A O(CCO) +CL0 O2A O(CCHH)(CCO) +CL0 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CL0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +CL0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CL0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CL0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL0 CMB C(C[5a]C[5a]2)(H)3 +CL0 CAB C(C[5a]C[5a]2)(CHH)(H) +CL0 CBB C(CC[5a]H)(H)2 +CL0 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +CL0 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL0 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CL0 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CL0 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL0 CMC C(C[5a]C[5a]2)(H)3 +CL0 CAC C(C[5a]C[5a]2)(CH3)(H)2 +CL0 CBC C(CC[5a]HH)(H)3 +CL0 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +CL0 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +CL0 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +CL0 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +CL0 C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +CL0 CMD C(C[5a]C[5,5a]C[5a])(H)3 +CL0 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +CL0 OBD O(C[5]C[5,5a]C[5]) +CL0 CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +CL0 CGD C(C[5]C[5]2H)(OC)(O) +CL0 O1D O(CC[5]O) +CL0 O2D O(CC[5]O)(CH3) +CL0 CED C(OC)(H)3 +CL0 C1 C(CCH)(OC)(H)2 +CL0 C2 C(CHHO)(CCC)(H) +CL0 C3 C(CCHH)(CH3)(CCH) +CL0 C4 C(CCC)(H)3 +CL0 C5 C(CCHH)(CCC)(H)2 +CL0 C6 C(CCHH)2(H)2 +CL0 C7 C(CCCH)(CCHH)(H)2 +CL0 C8 C(CCHH)2(CH3)(H) +CL0 C9 C(CCCH)(H)3 +CL0 C10 C(CCCH)(CCHH)(H)2 +CL0 C11 C(CCHH)2(H)2 +CL0 C12 C(CCCH)(CCHH)(H)2 +CL0 C13 C(CCHH)2(CH3)(H) +CL0 C14 C(CCCH)(H)3 +CL0 C15 C(CCCH)(CCHH)(H)2 +CL0 C16 C(CCHH)2(H)2 +CL0 C17 C(CCCH)(CCHH)(H)2 +CL0 C18 C(CCHH)(CH3)2(H) +CL0 C19 C(CCCH)(H)3 +CL0 C20 C(CCCH)(H)3 +CL0 H1 H(CC[5a]C[5]) +CL0 H2 H(CC[5a]2) +CL0 H3 H(CC[5a]2) +CL0 H71 H(C[5]C[5]2C) +CL0 H72 H(C[5]C[5]2C) +CL0 H4 H(CC[5]HH) +CL0 H5 H(CC[5]HH) +CL0 H6 H(CC[5]HH) +CL0 H7 H(CC[5]CH) +CL0 H8 H(CC[5]CH) +CL0 H9 H(CCCH) +CL0 H10 H(CCCH) +CL0 H11 H(CC[5a]HH) +CL0 H12 H(CC[5a]HH) +CL0 H13 H(CC[5a]HH) +CL0 H14 H(CC[5a]C) +CL0 H15 H(CCH) +CL0 H16 H(CCH) +CL0 H17 H(CC[5a]HH) +CL0 H18 H(CC[5a]HH) +CL0 H19 H(CC[5a]HH) +CL0 H20 H(CC[5a]CH) +CL0 H21 H(CC[5a]CH) +CL0 H22 H(CCHH) +CL0 H23 H(CCHH) +CL0 H24 H(CCHH) +CL0 H25 H(CC[5a]HH) +CL0 H26 H(CC[5a]HH) +CL0 H27 H(CC[5a]HH) +CL0 H28 H(C[5]C[5]2C) +CL0 H29 H(CHHO) +CL0 H30 H(CHHO) +CL0 H31 H(CHHO) +CL0 H32 H(CCHO) +CL0 H33 H(CCHO) +CL0 H34 H(CCC) +CL0 H35 H(CCHH) +CL0 H36 H(CCHH) +CL0 H37 H(CCHH) +CL0 H38 H(CCCH) +CL0 H39 H(CCCH) +CL0 H40 H(CCCH) +CL0 H41 H(CCCH) +CL0 H42 H(CCCH) +CL0 H43 H(CCCH) +CL0 H44 H(CC3) +CL0 H45 H(CCHH) +CL0 H46 H(CCHH) +CL0 H47 H(CCHH) +CL0 H48 H(CCCH) +CL0 H49 H(CCCH) +CL0 H50 H(CCCH) +CL0 H51 H(CCCH) +CL0 H52 H(CCCH) +CL0 H53 H(CCCH) +CL0 H54 H(CC3) +CL0 H55 H(CCHH) +CL0 H56 H(CCHH) +CL0 H57 H(CCHH) +CL0 H58 H(CCCH) +CL0 H59 H(CCCH) +CL0 H60 H(CCCH) +CL0 H61 H(CCCH) +CL0 H62 H(CCCH) +CL0 H63 H(CCCH) +CL0 H64 H(CC3) +CL0 H65 H(CCHH) +CL0 H66 H(CCHH) +CL0 H67 H(CCHH) +CL0 H68 H(CCHH) +CL0 H69 H(CCHH) +CL0 H70 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CL0 MG NA single 1.955 0.020 1.955 0.020 -CL0 NB MG single 2.035 0.020 2.035 0.020 -CL0 NC MG single 2.035 0.020 2.035 0.020 -CL0 MG ND single 2.045 0.020 2.045 0.020 -CL0 C1A CHA single 1.490 0.020 1.490 0.020 -CL0 CHA C4D double 1.490 0.020 1.490 0.020 -CL0 CHA CBD single 1.480 0.020 1.480 0.020 -CL0 CHB C4A double 1.340 0.020 1.340 0.020 -CL0 CHB C1B single 1.483 0.020 1.483 0.020 -CL0 HHB CHB single 1.082 0.013 0.975 0.010 -CL0 CHC C4B single 1.483 0.020 1.483 0.020 -CL0 CHC C1C double 1.483 0.020 1.483 0.020 -CL0 HHC CHC single 1.082 0.013 0.975 0.010 -CL0 CHD C4C single 1.483 0.020 1.483 0.020 -CL0 CHD C1D double 1.483 0.020 1.483 0.020 -CL0 HHD CHD single 1.082 0.013 0.975 0.010 -CL0 NA C1A double 1.260 0.020 1.260 0.020 -CL0 C4A NA single 1.330 0.020 1.330 0.020 -CL0 C1A C2A single 1.500 0.020 1.500 0.020 -CL0 C2A C3A single 1.524 0.020 1.524 0.020 -CL0 CAA C2A single 1.524 0.020 1.524 0.020 -CL0 H2A C2A single 1.089 0.010 0.989 0.005 -CL0 C3A C4A single 1.500 0.020 1.500 0.020 -CL0 CMA C3A single 1.524 0.020 1.524 0.020 -CL0 H3A C3A single 1.089 0.010 0.989 0.005 -CL0 HMA1 CMA single 1.089 0.010 0.989 0.005 -CL0 HMA2 CMA single 1.089 0.010 0.989 0.005 -CL0 HMA3 CMA single 1.089 0.010 0.989 0.005 -CL0 CBA CAA single 1.524 0.020 1.524 0.020 -CL0 HAA1 CAA single 1.089 0.010 0.989 0.005 -CL0 HAA2 CAA single 1.089 0.010 0.989 0.005 -CL0 CGA CBA single 1.510 0.020 1.510 0.020 -CL0 HBA1 CBA single 1.089 0.010 0.989 0.005 -CL0 HBA2 CBA single 1.089 0.010 0.989 0.005 -CL0 O1A CGA deloc 1.220 0.020 1.220 0.020 -CL0 O2A CGA deloc 1.454 0.020 1.454 0.020 -CL0 C1 O2A single 1.426 0.020 1.426 0.020 -CL0 NB C1B single 1.337 0.020 1.337 0.020 -CL0 C4B NB single 1.337 0.020 1.337 0.020 -CL0 C1B C2B double 1.490 0.020 1.490 0.020 -CL0 C2B C3B single 1.490 0.020 1.490 0.020 -CL0 CMB C2B single 1.506 0.020 1.506 0.020 -CL0 C3B C4B double 1.490 0.020 1.490 0.020 -CL0 CAB C3B single 1.483 0.020 1.483 0.020 -CL0 HMB1 CMB single 1.089 0.010 0.989 0.005 -CL0 HMB2 CMB single 1.089 0.010 0.989 0.005 -CL0 HMB3 CMB single 1.089 0.010 0.989 0.005 -CL0 CBB CAB double 1.320 0.020 1.320 0.020 -CL0 HAB CAB single 1.082 0.013 0.975 0.010 -CL0 HBB1 CBB single 1.082 0.013 0.975 0.010 -CL0 HBB2 CBB single 1.082 0.013 0.975 0.010 -CL0 NC C1C single 1.337 0.020 1.337 0.020 -CL0 C4C NC double 1.337 0.020 1.337 0.020 -CL0 C1C C2C single 1.490 0.020 1.490 0.020 -CL0 C2C C3C double 1.490 0.020 1.490 0.020 -CL0 CMC C2C single 1.506 0.020 1.506 0.020 -CL0 C3C C4C single 1.490 0.020 1.490 0.020 -CL0 CAC C3C single 1.510 0.020 1.510 0.020 -CL0 HMC1 CMC single 1.089 0.010 0.989 0.005 -CL0 HMC2 CMC single 1.089 0.010 0.989 0.005 -CL0 HMC3 CMC single 1.089 0.010 0.989 0.005 -CL0 CBC CAC single 1.513 0.020 1.513 0.020 -CL0 HAC1 CAC single 1.089 0.010 0.989 0.005 -CL0 HAC2 CAC single 1.089 0.010 0.989 0.005 -CL0 HBC1 CBC single 1.089 0.010 0.989 0.005 -CL0 HBC2 CBC single 1.089 0.010 0.989 0.005 -CL0 HBC3 CBC single 1.089 0.010 0.989 0.005 -CL0 ND C1D single 1.455 0.020 1.455 0.020 -CL0 ND C4D single 1.405 0.020 1.405 0.020 -CL0 C1D C2D single 1.490 0.020 1.490 0.020 -CL0 C2D C3D double 1.490 0.020 1.490 0.020 -CL0 CMD C2D single 1.506 0.020 1.506 0.020 -CL0 C4D C3D single 1.390 0.020 1.390 0.020 -CL0 C3D CAD single 1.490 0.020 1.490 0.020 -CL0 HMD1 CMD single 1.089 0.010 0.989 0.005 -CL0 HMD2 CMD single 1.089 0.010 0.989 0.005 -CL0 HMD3 CMD single 1.089 0.010 0.989 0.005 -CL0 OBD CAD double 1.285 0.020 1.285 0.020 -CL0 CAD CBD single 1.480 0.020 1.480 0.020 -CL0 CBD CGD single 1.500 0.020 1.500 0.020 -CL0 HBD CBD single 1.089 0.010 0.989 0.005 -CL0 CGD O1D deloc 1.220 0.020 1.220 0.020 -CL0 O2D CGD deloc 1.454 0.020 1.454 0.020 -CL0 CED O2D single 1.426 0.020 1.426 0.020 -CL0 HED1 CED single 1.089 0.010 0.989 0.005 -CL0 HED2 CED single 1.089 0.010 0.989 0.005 -CL0 HED3 CED single 1.089 0.010 0.989 0.005 -CL0 C2 C1 single 1.510 0.020 1.510 0.020 -CL0 H11 C1 single 1.089 0.010 0.989 0.005 -CL0 H12 C1 single 1.089 0.010 0.989 0.005 -CL0 C3 C2 double 1.340 0.020 1.340 0.020 -CL0 H2 C2 single 1.082 0.013 0.975 0.010 -CL0 C4 C3 single 1.500 0.020 1.500 0.020 -CL0 C5 C3 single 1.510 0.020 1.510 0.020 -CL0 H41 C4 single 1.089 0.010 0.989 0.005 -CL0 H42 C4 single 1.089 0.010 0.989 0.005 -CL0 H43 C4 single 1.089 0.010 0.989 0.005 -CL0 C6 C5 single 1.524 0.020 1.524 0.020 -CL0 H51 C5 single 1.089 0.010 0.989 0.005 -CL0 H52 C5 single 1.089 0.010 0.989 0.005 -CL0 C7 C6 single 1.524 0.020 1.524 0.020 -CL0 H61 C6 single 1.089 0.010 0.989 0.005 -CL0 H62 C6 single 1.089 0.010 0.989 0.005 -CL0 C8 C7 single 1.524 0.020 1.524 0.020 -CL0 H71 C7 single 1.089 0.010 0.989 0.005 -CL0 H72 C7 single 1.089 0.010 0.989 0.005 -CL0 C9 C8 single 1.524 0.020 1.524 0.020 -CL0 C10 C8 single 1.524 0.020 1.524 0.020 -CL0 H8 C8 single 1.089 0.010 0.989 0.005 -CL0 H91 C9 single 1.089 0.010 0.989 0.005 -CL0 H92 C9 single 1.089 0.010 0.989 0.005 -CL0 H93 C9 single 1.089 0.010 0.989 0.005 -CL0 C11 C10 single 1.524 0.020 1.524 0.020 -CL0 H101 C10 single 1.089 0.010 0.989 0.005 -CL0 H102 C10 single 1.089 0.010 0.989 0.005 -CL0 C12 C11 single 1.524 0.020 1.524 0.020 -CL0 H111 C11 single 1.089 0.010 0.989 0.005 -CL0 H112 C11 single 1.089 0.010 0.989 0.005 -CL0 C13 C12 single 1.524 0.020 1.524 0.020 -CL0 H121 C12 single 1.089 0.010 0.989 0.005 -CL0 H122 C12 single 1.089 0.010 0.989 0.005 -CL0 C14 C13 single 1.524 0.020 1.524 0.020 -CL0 C15 C13 single 1.524 0.020 1.524 0.020 -CL0 H13 C13 single 1.089 0.010 0.989 0.005 -CL0 H141 C14 single 1.089 0.010 0.989 0.005 -CL0 H142 C14 single 1.089 0.010 0.989 0.005 -CL0 H143 C14 single 1.089 0.010 0.989 0.005 -CL0 C16 C15 single 1.524 0.020 1.524 0.020 -CL0 H151 C15 single 1.089 0.010 0.989 0.005 -CL0 H152 C15 single 1.089 0.010 0.989 0.005 -CL0 C17 C16 single 1.524 0.020 1.524 0.020 -CL0 H161 C16 single 1.089 0.010 0.989 0.005 -CL0 H162 C16 single 1.089 0.010 0.989 0.005 -CL0 C18 C17 single 1.524 0.020 1.524 0.020 -CL0 H171 C17 single 1.089 0.010 0.989 0.005 -CL0 H172 C17 single 1.089 0.010 0.989 0.005 -CL0 C19 C18 single 1.524 0.020 1.524 0.020 -CL0 C20 C18 single 1.524 0.020 1.524 0.020 -CL0 H18 C18 single 1.089 0.010 0.989 0.005 -CL0 H191 C19 single 1.089 0.010 0.989 0.005 -CL0 H192 C19 single 1.089 0.010 0.989 0.005 -CL0 H193 C19 single 1.089 0.010 0.989 0.005 -CL0 H201 C20 single 1.089 0.010 0.989 0.005 -CL0 H202 C20 single 1.089 0.010 0.989 0.005 -CL0 H203 C20 single 1.089 0.010 0.989 0.005 +CL0 MG NA SING n 2.13 0.09 2.13 0.09 +CL0 MG NB SING n 2.13 0.09 2.13 0.09 +CL0 MG NC SING n 2.13 0.09 2.13 0.09 +CL0 MG ND SING n 2.13 0.09 2.13 0.09 +CL0 CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +CL0 CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +CL0 CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +CL0 CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +CL0 CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +CL0 CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +CL0 CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +CL0 CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +CL0 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +CL0 NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +CL0 NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +CL0 C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +CL0 C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +CL0 C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +CL0 C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +CL0 C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +CL0 CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +CL0 CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +CL0 CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +CL0 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +CL0 O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +CL0 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +CL0 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CL0 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +CL0 C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +CL0 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CL0 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +CL0 C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +CL0 CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +CL0 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +CL0 NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +CL0 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +CL0 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +CL0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +CL0 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +CL0 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +CL0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CL0 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +CL0 ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +CL0 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +CL0 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +CL0 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +CL0 C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +CL0 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +CL0 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +CL0 CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +CL0 CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +CL0 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +CL0 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +CL0 O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +CL0 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +CL0 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +CL0 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +CL0 C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +CL0 C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +CL0 C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +CL0 C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +CL0 C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +CL0 C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +CL0 C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +CL0 C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +CL0 C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +CL0 C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +CL0 C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +CL0 C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +CL0 C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +CL0 C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +CL0 C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +CL0 C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +CL0 CHB H1 SINGLE n 1.085 0.0150 0.944 0.0100 +CL0 CHC H2 SINGLE n 1.085 0.0150 0.948 0.0107 +CL0 CHD H3 SINGLE n 1.085 0.0150 0.948 0.0107 +CL0 C2A H71 SINGLE n 1.092 0.0100 0.992 0.0161 +CL0 C3A H72 SINGLE n 1.092 0.0100 0.994 0.0103 +CL0 CMA H4 SINGLE n 1.092 0.0100 0.975 0.0200 +CL0 CMA H5 SINGLE n 1.092 0.0100 0.975 0.0200 +CL0 CMA H6 SINGLE n 1.092 0.0100 0.975 0.0200 +CL0 CAA H7 SINGLE n 1.092 0.0100 0.985 0.0191 +CL0 CAA H8 SINGLE n 1.092 0.0100 0.985 0.0191 +CL0 CBA H9 SINGLE n 1.092 0.0100 0.981 0.0172 +CL0 CBA H10 SINGLE n 1.092 0.0100 0.981 0.0172 +CL0 CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CAB H14 SINGLE n 1.085 0.0150 0.945 0.0100 +CL0 CBB H15 SINGLE n 1.085 0.0150 0.943 0.0100 +CL0 CBB H16 SINGLE n 1.085 0.0150 0.943 0.0100 +CL0 CMC H17 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CMC H18 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +CL0 CAC H20 SINGLE n 1.092 0.0100 0.985 0.0107 +CL0 CAC H21 SINGLE n 1.092 0.0100 0.985 0.0107 +CL0 CBC H22 SINGLE n 1.092 0.0100 0.975 0.0134 +CL0 CBC H23 SINGLE n 1.092 0.0100 0.975 0.0134 +CL0 CBC H24 SINGLE n 1.092 0.0100 0.975 0.0134 +CL0 CMD H25 SINGLE n 1.092 0.0100 0.972 0.0113 +CL0 CMD H26 SINGLE n 1.092 0.0100 0.972 0.0113 +CL0 CMD H27 SINGLE n 1.092 0.0100 0.972 0.0113 +CL0 CBD H28 SINGLE n 1.092 0.0100 0.995 0.0100 +CL0 CED H29 SINGLE n 1.092 0.0100 0.971 0.0163 +CL0 CED H30 SINGLE n 1.092 0.0100 0.971 0.0163 +CL0 CED H31 SINGLE n 1.092 0.0100 0.971 0.0163 +CL0 C1 H32 SINGLE n 1.092 0.0100 0.982 0.0200 +CL0 C1 H33 SINGLE n 1.092 0.0100 0.982 0.0200 +CL0 C2 H34 SINGLE n 1.085 0.0150 0.943 0.0155 +CL0 C4 H35 SINGLE n 1.092 0.0100 0.969 0.0191 +CL0 C4 H36 SINGLE n 1.092 0.0100 0.969 0.0191 +CL0 C4 H37 SINGLE n 1.092 0.0100 0.969 0.0191 +CL0 C5 H38 SINGLE n 1.092 0.0100 0.977 0.0121 +CL0 C5 H39 SINGLE n 1.092 0.0100 0.977 0.0121 +CL0 C6 H40 SINGLE n 1.092 0.0100 0.982 0.0161 +CL0 C6 H41 SINGLE n 1.092 0.0100 0.982 0.0161 +CL0 C7 H42 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C7 H43 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C8 H44 SINGLE n 1.092 0.0100 0.994 0.0103 +CL0 C9 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C9 H46 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C9 H47 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C10 H48 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C10 H49 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C11 H50 SINGLE n 1.092 0.0100 0.982 0.0163 +CL0 C11 H51 SINGLE n 1.092 0.0100 0.982 0.0163 +CL0 C12 H52 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C12 H53 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C13 H54 SINGLE n 1.092 0.0100 0.994 0.0103 +CL0 C14 H55 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C14 H56 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C14 H57 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C15 H58 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C15 H59 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C16 H60 SINGLE n 1.092 0.0100 0.982 0.0163 +CL0 C16 H61 SINGLE n 1.092 0.0100 0.982 0.0163 +CL0 C17 H62 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C17 H63 SINGLE n 1.092 0.0100 0.982 0.0111 +CL0 C18 H64 SINGLE n 1.092 0.0100 0.992 0.0164 +CL0 C19 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C19 H66 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C19 H67 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C20 H68 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C20 H69 SINGLE n 1.092 0.0100 0.972 0.0156 +CL0 C20 H70 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -472,281 +616,273 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CL0 O1D CGD O2D 119.000 3.000 -CL0 O1D CGD CBD 120.500 3.000 -CL0 O2D CGD CBD 120.000 3.000 -CL0 CGD O2D CED 120.000 3.000 -CL0 O2D CED HED3 109.470 3.000 -CL0 O2D CED HED2 109.470 3.000 -CL0 O2D CED HED1 109.470 3.000 -CL0 HED3 CED HED2 109.470 3.000 -CL0 HED3 CED HED1 109.470 3.000 -CL0 HED2 CED HED1 109.470 3.000 -CL0 CGD CBD HBD 108.810 3.000 -CL0 CGD CBD CAD 109.500 3.000 -CL0 CGD CBD CHA 109.500 3.000 -CL0 HBD CBD CAD 109.470 3.000 -CL0 HBD CBD CHA 109.470 3.000 -CL0 CAD CBD CHA 109.500 3.000 -CL0 CBD CAD OBD 108.000 3.000 -CL0 CBD CAD C3D 108.000 3.000 -CL0 OBD CAD C3D 108.000 3.000 -CL0 CAD C3D C2D 108.000 3.000 -CL0 CAD C3D C4D 108.000 3.000 -CL0 C2D C3D C4D 108.000 3.000 -CL0 C3D C2D CMD 108.000 3.000 -CL0 C3D C2D C1D 108.000 3.000 -CL0 CMD C2D C1D 126.000 3.000 -CL0 C2D CMD HMD3 109.470 3.000 -CL0 C2D CMD HMD2 109.470 3.000 -CL0 C2D CMD HMD1 109.470 3.000 -CL0 HMD3 CMD HMD2 109.470 3.000 -CL0 HMD3 CMD HMD1 109.470 3.000 -CL0 HMD2 CMD HMD1 109.470 3.000 -CL0 C2D C1D CHD 117.000 3.000 -CL0 C2D C1D ND 108.000 3.000 -CL0 CHD C1D ND 108.000 3.000 -CL0 C1D CHD HHD 120.000 3.000 -CL0 C1D CHD C4C 120.000 3.000 -CL0 HHD CHD C4C 120.000 3.000 -CL0 C3D C4D ND 108.000 3.000 -CL0 C3D C4D CHA 108.000 3.000 -CL0 ND C4D CHA 108.000 3.000 -CL0 C4D ND MG 109.500 3.000 -CL0 C4D ND C1D 109.500 3.000 -CL0 MG ND C1D 109.500 3.000 -CL0 ND MG NC 90.000 3.000 -CL0 ND MG NB 90.000 3.000 -CL0 ND MG NA 90.000 3.000 -CL0 NC MG NB 90.000 3.000 -CL0 NC MG NA 90.000 3.000 -CL0 NB MG NA 90.000 3.000 -CL0 MG NC C4C 126.000 3.000 -CL0 MG NC C1C 126.000 3.000 -CL0 C4C NC C1C 108.000 3.000 -CL0 NC C4C C3C 108.000 3.000 -CL0 NC C4C CHD 108.000 3.000 -CL0 C3C C4C CHD 117.000 3.000 -CL0 C4C C3C CAC 126.000 3.000 -CL0 C4C C3C C2C 108.000 3.000 -CL0 CAC C3C C2C 126.000 3.000 -CL0 C3C CAC HAC1 109.470 3.000 -CL0 C3C CAC HAC2 109.470 3.000 -CL0 C3C CAC CBC 109.470 3.000 -CL0 HAC1 CAC HAC2 107.900 3.000 -CL0 HAC1 CAC CBC 109.470 3.000 -CL0 HAC2 CAC CBC 109.470 3.000 -CL0 CAC CBC HBC3 109.470 3.000 -CL0 CAC CBC HBC2 109.470 3.000 -CL0 CAC CBC HBC1 109.470 3.000 -CL0 HBC3 CBC HBC2 109.470 3.000 -CL0 HBC3 CBC HBC1 109.470 3.000 -CL0 HBC2 CBC HBC1 109.470 3.000 -CL0 C3C C2C CMC 126.000 3.000 -CL0 C3C C2C C1C 108.000 3.000 -CL0 CMC C2C C1C 126.000 3.000 -CL0 C2C CMC HMC3 109.470 3.000 -CL0 C2C CMC HMC2 109.470 3.000 -CL0 C2C CMC HMC1 109.470 3.000 -CL0 HMC3 CMC HMC2 109.470 3.000 -CL0 HMC3 CMC HMC1 109.470 3.000 -CL0 HMC2 CMC HMC1 109.470 3.000 -CL0 C2C C1C CHC 117.000 3.000 -CL0 C2C C1C NC 108.000 3.000 -CL0 CHC C1C NC 108.000 3.000 -CL0 C1C CHC HHC 120.000 3.000 -CL0 C1C CHC C4B 120.000 3.000 -CL0 HHC CHC C4B 120.000 3.000 -CL0 MG NB C4B 126.000 3.000 -CL0 MG NB C1B 126.000 3.000 -CL0 C4B NB C1B 108.000 3.000 -CL0 NB C4B C3B 108.000 3.000 -CL0 NB C4B CHC 108.000 3.000 -CL0 C3B C4B CHC 117.000 3.000 -CL0 C4B C3B CAB 117.000 3.000 -CL0 C4B C3B C2B 108.000 3.000 -CL0 CAB C3B C2B 117.000 3.000 -CL0 C3B CAB HAB 120.000 3.000 -CL0 C3B CAB CBB 120.000 3.000 -CL0 HAB CAB CBB 120.000 3.000 -CL0 CAB CBB HBB2 120.000 3.000 -CL0 CAB CBB HBB1 120.000 3.000 -CL0 HBB2 CBB HBB1 120.000 3.000 -CL0 C3B C2B CMB 126.000 3.000 -CL0 C3B C2B C1B 108.000 3.000 -CL0 CMB C2B C1B 126.000 3.000 -CL0 C2B CMB HMB3 109.470 3.000 -CL0 C2B CMB HMB2 109.470 3.000 -CL0 C2B CMB HMB1 109.470 3.000 -CL0 HMB3 CMB HMB2 109.470 3.000 -CL0 HMB3 CMB HMB1 109.470 3.000 -CL0 HMB2 CMB HMB1 109.470 3.000 -CL0 C2B C1B CHB 117.000 3.000 -CL0 C2B C1B NB 108.000 3.000 -CL0 CHB C1B NB 108.000 3.000 -CL0 C1B CHB HHB 120.000 3.000 -CL0 C1B CHB C4A 120.000 3.000 -CL0 HHB CHB C4A 120.000 3.000 -CL0 CBD CHA C1A 108.000 3.000 -CL0 CBD CHA C4D 108.000 3.000 -CL0 C1A CHA C4D 108.000 3.000 -CL0 CHA C1A NA 120.000 3.000 -CL0 CHA C1A C2A 120.000 3.000 -CL0 NA C1A C2A 116.500 3.000 -CL0 C1A NA C4A 120.000 3.000 -CL0 C1A NA MG 120.000 3.000 -CL0 C4A NA MG 120.000 3.000 -CL0 NA C4A C3A 116.500 3.000 -CL0 NA C4A CHB 116.500 3.000 -CL0 C3A C4A CHB 120.000 3.000 -CL0 C4A C3A H3A 108.810 3.000 -CL0 C4A C3A CMA 109.470 3.000 -CL0 C4A C3A C2A 109.470 3.000 -CL0 H3A C3A CMA 108.340 3.000 -CL0 H3A C3A C2A 108.340 3.000 -CL0 CMA C3A C2A 111.000 3.000 -CL0 C3A CMA HMA3 109.470 3.000 -CL0 C3A CMA HMA2 109.470 3.000 -CL0 C3A CMA HMA1 109.470 3.000 -CL0 HMA3 CMA HMA2 109.470 3.000 -CL0 HMA3 CMA HMA1 109.470 3.000 -CL0 HMA2 CMA HMA1 109.470 3.000 -CL0 C3A C2A H2A 108.340 3.000 -CL0 C3A C2A CAA 111.000 3.000 -CL0 C3A C2A C1A 109.470 3.000 -CL0 H2A C2A CAA 108.340 3.000 -CL0 H2A C2A C1A 108.810 3.000 -CL0 CAA C2A C1A 109.470 3.000 -CL0 C2A CAA HAA1 109.470 3.000 -CL0 C2A CAA HAA2 109.470 3.000 -CL0 C2A CAA CBA 111.000 3.000 -CL0 HAA1 CAA HAA2 107.900 3.000 -CL0 HAA1 CAA CBA 109.470 3.000 -CL0 HAA2 CAA CBA 109.470 3.000 -CL0 CAA CBA HBA1 109.470 3.000 -CL0 CAA CBA HBA2 109.470 3.000 -CL0 CAA CBA CGA 109.470 3.000 -CL0 HBA1 CBA HBA2 107.900 3.000 -CL0 HBA1 CBA CGA 109.470 3.000 -CL0 HBA2 CBA CGA 109.470 3.000 -CL0 CBA CGA O1A 120.500 3.000 -CL0 CBA CGA O2A 120.000 3.000 -CL0 O1A CGA O2A 119.000 3.000 -CL0 CGA O2A C1 120.000 3.000 -CL0 O2A C1 H11 109.470 3.000 -CL0 O2A C1 H12 109.470 3.000 -CL0 O2A C1 C2 109.500 3.000 -CL0 H11 C1 H12 107.900 3.000 -CL0 H11 C1 C2 109.470 3.000 -CL0 H12 C1 C2 109.470 3.000 -CL0 C1 C2 H2 120.000 3.000 -CL0 C1 C2 C3 120.500 3.000 -CL0 H2 C2 C3 120.000 3.000 -CL0 C2 C3 C4 120.000 3.000 -CL0 C2 C3 C5 120.000 3.000 -CL0 C4 C3 C5 120.000 3.000 -CL0 C3 C4 H43 109.470 3.000 -CL0 C3 C4 H42 109.470 3.000 -CL0 C3 C4 H41 109.470 3.000 -CL0 H43 C4 H42 109.470 3.000 -CL0 H43 C4 H41 109.470 3.000 -CL0 H42 C4 H41 109.470 3.000 -CL0 C3 C5 H51 109.470 3.000 -CL0 C3 C5 H52 109.470 3.000 -CL0 C3 C5 C6 109.470 3.000 -CL0 H51 C5 H52 107.900 3.000 -CL0 H51 C5 C6 109.470 3.000 -CL0 H52 C5 C6 109.470 3.000 -CL0 C5 C6 H61 109.470 3.000 -CL0 C5 C6 H62 109.470 3.000 -CL0 C5 C6 C7 111.000 3.000 -CL0 H61 C6 H62 107.900 3.000 -CL0 H61 C6 C7 109.470 3.000 -CL0 H62 C6 C7 109.470 3.000 -CL0 C6 C7 H71 109.470 3.000 -CL0 C6 C7 H72 109.470 3.000 -CL0 C6 C7 C8 111.000 3.000 -CL0 H71 C7 H72 107.900 3.000 -CL0 H71 C7 C8 109.470 3.000 -CL0 H72 C7 C8 109.470 3.000 -CL0 C7 C8 H8 108.340 3.000 -CL0 C7 C8 C9 111.000 3.000 -CL0 C7 C8 C10 109.470 3.000 -CL0 H8 C8 C9 108.340 3.000 -CL0 H8 C8 C10 108.340 3.000 -CL0 C9 C8 C10 111.000 3.000 -CL0 C8 C9 H93 109.470 3.000 -CL0 C8 C9 H92 109.470 3.000 -CL0 C8 C9 H91 109.470 3.000 -CL0 H93 C9 H92 109.470 3.000 -CL0 H93 C9 H91 109.470 3.000 -CL0 H92 C9 H91 109.470 3.000 -CL0 C8 C10 H101 109.470 3.000 -CL0 C8 C10 H102 109.470 3.000 -CL0 C8 C10 C11 111.000 3.000 -CL0 H101 C10 H102 107.900 3.000 -CL0 H101 C10 C11 109.470 3.000 -CL0 H102 C10 C11 109.470 3.000 -CL0 C10 C11 H111 109.470 3.000 -CL0 C10 C11 H112 109.470 3.000 -CL0 C10 C11 C12 111.000 3.000 -CL0 H111 C11 H112 107.900 3.000 -CL0 H111 C11 C12 109.470 3.000 -CL0 H112 C11 C12 109.470 3.000 -CL0 C11 C12 H121 109.470 3.000 -CL0 C11 C12 H122 109.470 3.000 -CL0 C11 C12 C13 111.000 3.000 -CL0 H121 C12 H122 107.900 3.000 -CL0 H121 C12 C13 109.470 3.000 -CL0 H122 C12 C13 109.470 3.000 -CL0 C12 C13 H13 108.340 3.000 -CL0 C12 C13 C14 111.000 3.000 -CL0 C12 C13 C15 109.470 3.000 -CL0 H13 C13 C14 108.340 3.000 -CL0 H13 C13 C15 108.340 3.000 -CL0 C14 C13 C15 111.000 3.000 -CL0 C13 C14 H143 109.470 3.000 -CL0 C13 C14 H142 109.470 3.000 -CL0 C13 C14 H141 109.470 3.000 -CL0 H143 C14 H142 109.470 3.000 -CL0 H143 C14 H141 109.470 3.000 -CL0 H142 C14 H141 109.470 3.000 -CL0 C13 C15 H151 109.470 3.000 -CL0 C13 C15 H152 109.470 3.000 -CL0 C13 C15 C16 111.000 3.000 -CL0 H151 C15 H152 107.900 3.000 -CL0 H151 C15 C16 109.470 3.000 -CL0 H152 C15 C16 109.470 3.000 -CL0 C15 C16 H161 109.470 3.000 -CL0 C15 C16 H162 109.470 3.000 -CL0 C15 C16 C17 111.000 3.000 -CL0 H161 C16 H162 107.900 3.000 -CL0 H161 C16 C17 109.470 3.000 -CL0 H162 C16 C17 109.470 3.000 -CL0 C16 C17 H171 109.470 3.000 -CL0 C16 C17 H172 109.470 3.000 -CL0 C16 C17 C18 111.000 3.000 -CL0 H171 C17 H172 107.900 3.000 -CL0 H171 C17 C18 109.470 3.000 -CL0 H172 C17 C18 109.470 3.000 -CL0 C17 C18 H18 108.340 3.000 -CL0 C17 C18 C20 111.000 3.000 -CL0 C17 C18 C19 111.000 3.000 -CL0 H18 C18 C20 108.340 3.000 -CL0 H18 C18 C19 108.340 3.000 -CL0 C20 C18 C19 111.000 3.000 -CL0 C18 C20 H203 109.470 3.000 -CL0 C18 C20 H202 109.470 3.000 -CL0 C18 C20 H201 109.470 3.000 -CL0 H203 C20 H202 109.470 3.000 -CL0 H203 C20 H201 109.470 3.000 -CL0 H202 C20 H201 109.470 3.000 -CL0 C18 C19 H193 109.470 3.000 -CL0 C18 C19 H192 109.470 3.000 -CL0 C18 C19 H191 109.470 3.000 -CL0 H193 C19 H192 109.470 3.000 -CL0 H193 C19 H191 109.470 3.000 -CL0 H192 C19 H191 109.470 3.000 +CL0 C1A CHA C4D 128.223 3.00 +CL0 C1A CHA CBD 126.054 1.50 +CL0 C4D CHA CBD 105.724 1.50 +CL0 C4A CHB C1B 126.280 3.00 +CL0 C4A CHB H1 116.721 1.50 +CL0 C1B CHB H1 116.999 3.00 +CL0 C4B CHC C1C 124.237 3.00 +CL0 C4B CHC H2 117.882 3.00 +CL0 C1C CHC H2 117.882 3.00 +CL0 C4C CHD C1D 124.237 3.00 +CL0 C4C CHD H3 117.882 3.00 +CL0 C1D CHD H3 117.882 3.00 +CL0 C1A NA C4A 108.091 1.50 +CL0 CHA C1A NA 120.852 1.50 +CL0 CHA C1A C2A 125.976 1.50 +CL0 NA C1A C2A 113.172 1.50 +CL0 C1A C2A C3A 101.706 1.50 +CL0 C1A C2A CAA 112.476 3.00 +CL0 C1A C2A H71 110.823 3.00 +CL0 C3A C2A CAA 112.326 3.00 +CL0 C3A C2A H71 110.493 3.00 +CL0 CAA C2A H71 108.352 2.14 +CL0 C2A C3A C4A 101.953 1.50 +CL0 C2A C3A CMA 112.414 1.50 +CL0 C2A C3A H72 110.907 3.00 +CL0 C4A C3A CMA 112.951 1.50 +CL0 C4A C3A H72 110.632 3.00 +CL0 CMA C3A H72 106.927 3.00 +CL0 CHB C4A NA 124.242 1.50 +CL0 CHB C4A C3A 122.183 2.05 +CL0 NA C4A C3A 113.574 1.50 +CL0 C3A CMA H4 109.886 1.50 +CL0 C3A CMA H5 109.886 1.50 +CL0 C3A CMA H6 109.886 1.50 +CL0 H4 CMA H5 109.374 2.18 +CL0 H4 CMA H6 109.374 2.18 +CL0 H5 CMA H6 109.374 2.18 +CL0 C2A CAA CBA 114.776 1.50 +CL0 C2A CAA H7 108.647 1.50 +CL0 C2A CAA H8 108.647 1.50 +CL0 CBA CAA H7 108.901 1.50 +CL0 CBA CAA H8 108.901 1.50 +CL0 H7 CAA H8 107.711 1.50 +CL0 CAA CBA CGA 112.753 3.00 +CL0 CAA CBA H9 108.907 1.50 +CL0 CAA CBA H10 108.907 1.50 +CL0 CGA CBA H9 108.908 1.50 +CL0 CGA CBA H10 108.908 1.50 +CL0 H9 CBA H10 107.539 1.50 +CL0 CBA CGA O1A 125.336 1.50 +CL0 CBA CGA O2A 111.652 1.50 +CL0 O1A CGA O2A 123.012 1.56 +CL0 CGA O2A C1 116.186 3.00 +CL0 C1B NB C4B 105.796 3.00 +CL0 CHB C1B NB 122.477 3.00 +CL0 CHB C1B C2B 128.232 3.00 +CL0 NB C1B C2B 109.291 1.50 +CL0 C1B C2B C3B 108.186 3.00 +CL0 C1B C2B CMB 126.778 1.50 +CL0 C3B C2B CMB 125.036 3.00 +CL0 C2B C3B C4B 107.432 3.00 +CL0 C2B C3B CAB 125.770 3.00 +CL0 C4B C3B CAB 126.798 3.00 +CL0 CHC C4B NB 121.757 3.00 +CL0 CHC C4B C3B 128.949 3.00 +CL0 NB C4B C3B 109.294 2.29 +CL0 C2B CMB H11 109.572 1.50 +CL0 C2B CMB H12 109.572 1.50 +CL0 C2B CMB H13 109.572 1.50 +CL0 H11 CMB H12 109.322 1.87 +CL0 H11 CMB H13 109.322 1.87 +CL0 H12 CMB H13 109.322 1.87 +CL0 C3B CAB CBB 127.109 3.00 +CL0 C3B CAB H14 116.019 1.61 +CL0 CBB CAB H14 116.872 2.59 +CL0 CAB CBB H15 119.970 1.50 +CL0 CAB CBB H16 119.970 1.50 +CL0 H15 CBB H16 120.061 1.50 +CL0 C1C NC C4C 105.249 3.00 +CL0 CHC C1C NC 122.751 3.00 +CL0 CHC C1C C2C 128.506 3.00 +CL0 NC C1C C2C 108.743 1.50 +CL0 C1C C2C C3C 108.632 3.00 +CL0 C1C C2C CMC 126.624 1.50 +CL0 C3C C2C CMC 124.744 3.00 +CL0 C2C C3C C4C 108.632 3.00 +CL0 C2C C3C CAC 125.891 1.50 +CL0 C4C C3C CAC 125.476 3.00 +CL0 CHD C4C NC 122.751 3.00 +CL0 CHD C4C C3C 128.506 3.00 +CL0 NC C4C C3C 108.743 1.50 +CL0 C2C CMC H17 109.572 1.50 +CL0 C2C CMC H18 109.572 1.50 +CL0 C2C CMC H19 109.572 1.50 +CL0 H17 CMC H18 109.322 1.87 +CL0 H17 CMC H19 109.322 1.87 +CL0 H18 CMC H19 109.322 1.87 +CL0 C3C CAC CBC 112.705 1.50 +CL0 C3C CAC H20 109.068 1.50 +CL0 C3C CAC H21 109.068 1.50 +CL0 CBC CAC H20 108.996 1.50 +CL0 CBC CAC H21 108.996 1.50 +CL0 H20 CAC H21 107.849 1.50 +CL0 CAC CBC H22 109.532 1.50 +CL0 CAC CBC H23 109.532 1.50 +CL0 CAC CBC H24 109.532 1.50 +CL0 H22 CBC H23 109.323 2.47 +CL0 H22 CBC H24 109.323 2.47 +CL0 H23 CBC H24 109.323 2.47 +CL0 C1D ND C4D 106.332 3.00 +CL0 CHD C1D ND 122.578 3.00 +CL0 CHD C1D C2D 128.332 3.00 +CL0 ND C1D C2D 109.090 1.50 +CL0 C1D C2D C3D 107.688 3.00 +CL0 C1D C2D CMD 126.278 3.00 +CL0 C3D C2D CMD 126.034 2.54 +CL0 C2D C3D C4D 108.166 3.00 +CL0 C2D C3D CAD 143.238 2.44 +CL0 C4D C3D CAD 108.596 3.00 +CL0 CHA C4D ND 138.344 3.00 +CL0 CHA C4D C3D 112.932 3.00 +CL0 ND C4D C3D 108.723 3.00 +CL0 C2D CMD H25 109.553 1.50 +CL0 C2D CMD H26 109.553 1.50 +CL0 C2D CMD H27 109.553 1.50 +CL0 H25 CMD H26 109.464 1.50 +CL0 H25 CMD H27 109.464 1.50 +CL0 H26 CMD H27 109.464 1.50 +CL0 C3D CAD OBD 130.496 1.50 +CL0 C3D CAD CBD 106.575 1.50 +CL0 OBD CAD CBD 122.928 1.50 +CL0 CHA CBD CAD 104.366 1.50 +CL0 CHA CBD CGD 112.379 1.50 +CL0 CHA CBD H28 109.659 1.50 +CL0 CAD CBD CGD 108.936 3.00 +CL0 CAD CBD H28 112.478 3.00 +CL0 CGD CBD H28 108.997 2.84 +CL0 CBD CGD O1D 124.250 1.50 +CL0 CBD CGD O2D 112.094 1.50 +CL0 O1D CGD O2D 123.655 1.75 +CL0 CGD O2D CED 116.110 1.50 +CL0 O2D CED H29 109.385 1.50 +CL0 O2D CED H30 109.385 1.50 +CL0 O2D CED H31 109.385 1.50 +CL0 H29 CED H30 109.526 2.98 +CL0 H29 CED H31 109.526 2.98 +CL0 H30 CED H31 109.526 2.98 +CL0 O2A C1 C2 109.743 3.00 +CL0 O2A C1 H32 109.337 1.50 +CL0 O2A C1 H33 109.337 1.50 +CL0 C2 C1 H32 109.744 1.70 +CL0 C2 C1 H33 109.744 1.70 +CL0 H32 C1 H33 108.530 1.50 +CL0 C1 C2 C3 126.687 1.50 +CL0 C1 C2 H34 116.859 3.00 +CL0 C3 C2 H34 116.454 1.50 +CL0 C2 C3 C4 123.136 3.00 +CL0 C2 C3 C5 121.464 3.00 +CL0 C4 C3 C5 115.400 1.50 +CL0 C3 C4 H35 109.593 1.50 +CL0 C3 C4 H36 109.593 1.50 +CL0 C3 C4 H37 109.593 1.50 +CL0 H35 C4 H36 109.310 2.16 +CL0 H35 C4 H37 109.310 2.16 +CL0 H36 C4 H37 109.310 2.16 +CL0 C3 C5 C6 113.665 2.18 +CL0 C3 C5 H38 108.787 1.50 +CL0 C3 C5 H39 108.787 1.50 +CL0 C6 C5 H38 108.443 1.50 +CL0 C6 C5 H39 108.443 1.50 +CL0 H38 C5 H39 107.670 1.50 +CL0 C5 C6 C7 113.945 2.56 +CL0 C5 C6 H40 108.455 2.25 +CL0 C5 C6 H41 108.455 2.25 +CL0 C7 C6 H40 108.686 1.50 +CL0 C7 C6 H41 108.686 1.50 +CL0 H40 C6 H41 107.566 1.82 +CL0 C6 C7 C8 113.555 1.50 +CL0 C6 C7 H42 108.411 1.50 +CL0 C6 C7 H43 108.411 1.50 +CL0 C8 C7 H42 108.535 1.50 +CL0 C8 C7 H43 108.535 1.50 +CL0 H42 C7 H43 107.516 1.50 +CL0 C7 C8 C9 111.582 1.50 +CL0 C7 C8 C10 112.181 3.00 +CL0 C7 C8 H44 106.964 2.50 +CL0 C9 C8 C10 111.582 1.50 +CL0 C9 C8 H44 108.047 1.59 +CL0 C10 C8 H44 106.964 2.50 +CL0 C8 C9 H45 109.709 1.50 +CL0 C8 C9 H46 109.709 1.50 +CL0 C8 C9 H47 109.709 1.50 +CL0 H45 C9 H46 109.390 1.50 +CL0 H45 C9 H47 109.390 1.50 +CL0 H46 C9 H47 109.390 1.50 +CL0 C8 C10 C11 113.555 1.50 +CL0 C8 C10 H48 108.535 1.50 +CL0 C8 C10 H49 108.535 1.50 +CL0 C11 C10 H48 108.411 1.50 +CL0 C11 C10 H49 108.411 1.50 +CL0 H48 C10 H49 107.516 1.50 +CL0 C10 C11 C12 114.412 3.00 +CL0 C10 C11 H50 108.686 1.50 +CL0 C10 C11 H51 108.686 1.50 +CL0 C12 C11 H50 108.686 1.50 +CL0 C12 C11 H51 108.686 1.50 +CL0 H50 C11 H51 107.566 1.82 +CL0 C11 C12 C13 113.555 1.50 +CL0 C11 C12 H52 108.411 1.50 +CL0 C11 C12 H53 108.411 1.50 +CL0 C13 C12 H52 108.535 1.50 +CL0 C13 C12 H53 108.535 1.50 +CL0 H52 C12 H53 107.516 1.50 +CL0 C12 C13 C14 111.582 1.50 +CL0 C12 C13 C15 112.181 3.00 +CL0 C12 C13 H54 106.964 2.50 +CL0 C14 C13 C15 111.582 1.50 +CL0 C14 C13 H54 108.047 1.59 +CL0 C15 C13 H54 106.964 2.50 +CL0 C13 C14 H55 109.709 1.50 +CL0 C13 C14 H56 109.709 1.50 +CL0 C13 C14 H57 109.709 1.50 +CL0 H55 C14 H56 109.390 1.50 +CL0 H55 C14 H57 109.390 1.50 +CL0 H56 C14 H57 109.390 1.50 +CL0 C13 C15 C16 113.555 1.50 +CL0 C13 C15 H58 108.535 1.50 +CL0 C13 C15 H59 108.535 1.50 +CL0 C16 C15 H58 108.411 1.50 +CL0 C16 C15 H59 108.411 1.50 +CL0 H58 C15 H59 107.516 1.50 +CL0 C15 C16 C17 114.412 3.00 +CL0 C15 C16 H60 108.686 1.50 +CL0 C15 C16 H61 108.686 1.50 +CL0 C17 C16 H60 108.686 1.50 +CL0 C17 C16 H61 108.686 1.50 +CL0 H60 C16 H61 107.566 1.82 +CL0 C16 C17 C18 115.401 1.50 +CL0 C16 C17 H62 108.411 1.50 +CL0 C16 C17 H63 108.411 1.50 +CL0 C18 C17 H62 108.450 1.50 +CL0 C18 C17 H63 108.450 1.50 +CL0 H62 C17 H63 107.516 1.50 +CL0 C17 C18 C19 111.499 3.00 +CL0 C17 C18 C20 111.499 3.00 +CL0 C17 C18 H64 107.743 1.50 +CL0 C19 C18 C20 110.647 1.82 +CL0 C19 C18 H64 107.962 1.81 +CL0 C20 C18 H64 107.962 1.81 +CL0 C18 C19 H65 109.527 1.50 +CL0 C18 C19 H66 109.527 1.50 +CL0 C18 C19 H67 109.527 1.50 +CL0 H65 C19 H66 109.390 1.50 +CL0 H65 C19 H67 109.390 1.50 +CL0 H66 C19 H67 109.390 1.50 +CL0 C18 C20 H68 109.527 1.50 +CL0 C18 C20 H69 109.527 1.50 +CL0 C18 C20 H70 109.527 1.50 +CL0 H68 C20 H69 109.390 1.50 +CL0 H68 C20 H70 109.390 1.50 +CL0 H69 C20 H70 109.390 1.50 +CL0 NB MG NC 90.0 5.0 +CL0 NB MG NA 90.0 5.0 +CL0 NB MG ND 180.0 5.0 +CL0 NC MG NA 180.0 5.0 +CL0 NC MG ND 90.0 5.0 +CL0 NA MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -758,76 +894,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CL0 var_1 O1D CGD O2D CED 5.404 20.000 1 -CL0 var_2 CGD O2D CED HED1 -179.970 20.000 1 -CL0 var_3 O1D CGD CBD CHA 11.365 20.000 3 -CL0 CONST_1 CGD CBD CAD C3D 0.000 0.000 0 -CL0 CONST_2 CBD CAD C3D C4D -9.633 0.000 0 -CL0 CONST_3 CAD C3D C2D C1D -176.431 0.000 0 -CL0 var_4 C3D C2D CMD HMD1 0.346 20.000 1 -CL0 CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -CL0 var_5 C2D C1D CHD C4C 174.837 20.000 1 -CL0 var_6 C1D CHD C4C NC -0.611 20.000 1 -CL0 CONST_5 CAD C3D C4D ND -179.304 0.000 0 -CL0 CONST_6 C3D C4D ND MG 0.000 0.000 0 -CL0 CONST_7 C4D ND C1D C2D 3.744 0.000 0 -CL0 var_7 C4D ND MG NB 100.727 20.000 1 -CL0 var_8 ND MG NA C1A -12.812 20.000 1 -CL0 var_9 ND MG NC C4C 12.615 20.000 1 -CL0 CONST_8 MG NC C1C C2C -170.675 0.000 0 -CL0 CONST_9 MG NC C4C C3C 172.599 0.000 0 -CL0 CONST_10 NC C4C C3C C2C 0.000 0.000 0 -CL0 var_10 C4C C3C CAC CBC 102.317 20.000 2 -CL0 var_11 C3C CAC CBC HBC1 -179.932 20.000 3 -CL0 CONST_11 C4C C3C C2C C1C 0.000 0.000 0 -CL0 var_12 C3C C2C CMC HMC1 1.690 20.000 1 -CL0 CONST_12 C3C C2C C1C CHC 180.000 0.000 0 -CL0 var_13 C2C C1C CHC C4B -179.283 20.000 1 -CL0 var_14 C1C CHC C4B NB 1.634 20.000 1 -CL0 var_15 ND MG NB C4B 94.164 20.000 1 -CL0 CONST_13 MG NB C1B C2B -167.410 0.000 0 -CL0 CONST_14 MG NB C4B C3B 166.865 0.000 0 -CL0 CONST_15 NB C4B C3B C2B 0.000 0.000 0 -CL0 var_16 C4B C3B CAB CBB 4.619 20.000 1 -CL0 CONST_16 C3B CAB CBB HBB1 0.001 0.000 0 -CL0 CONST_17 C4B C3B C2B C1B 0.000 0.000 0 -CL0 var_17 C3B C2B CMB HMB1 -1.369 20.000 1 -CL0 CONST_18 C3B C2B C1B CHB 180.000 0.000 0 -CL0 var_18 C2B C1B CHB C4A 176.446 20.000 1 -CL0 var_19 C1B CHB C4A NA -1.355 20.000 1 -CL0 var_20 CGD CBD CHA C1A 54.851 20.000 1 -CL0 CONST_19 CBD CHA C4D C3D 4.461 0.000 0 -CL0 var_21 CBD CHA C1A NA 178.670 20.000 1 -CL0 var_22 CHA C1A C2A C3A -177.426 20.000 3 -CL0 CONST_20 CHA C1A NA C4A 180.000 0.000 0 -CL0 CONST_21 C1A NA C4A C3A 0.000 0.000 0 -CL0 var_23 NA C4A C3A C2A 8.644 20.000 3 -CL0 var_24 C4A C3A CMA HMA1 -65.476 20.000 3 -CL0 var_25 C4A C3A C2A CAA 113.720 20.000 3 -CL0 var_26 C3A C2A CAA CBA 69.873 20.000 3 -CL0 var_27 C2A CAA CBA CGA 55.606 20.000 3 -CL0 var_28 CAA CBA CGA O2A -120.523 20.000 3 -CL0 var_29 CBA CGA O2A C1 166.927 20.000 1 -CL0 var_30 CGA O2A C1 C2 -80.006 20.000 1 -CL0 var_31 O2A C1 C2 C3 -101.781 20.000 1 -CL0 CONST_22 C1 C2 C3 C5 -177.177 0.000 0 -CL0 var_32 C2 C3 C4 H41 -179.929 20.000 1 -CL0 var_33 C2 C3 C5 C6 75.542 20.000 3 -CL0 var_34 C3 C5 C6 C7 97.580 20.000 3 -CL0 var_35 C5 C6 C7 C8 -178.374 20.000 3 -CL0 var_36 C6 C7 C8 C10 70.135 20.000 3 -CL0 var_37 C7 C8 C9 H91 179.957 20.000 3 -CL0 var_38 C7 C8 C10 C11 56.328 20.000 3 -CL0 var_39 C8 C10 C11 C12 176.669 20.000 3 -CL0 var_40 C10 C11 C12 C13 156.131 20.000 3 -CL0 var_41 C11 C12 C13 C15 -67.452 20.000 3 -CL0 var_42 C12 C13 C14 H141 179.977 20.000 3 -CL0 var_43 C12 C13 C15 C16 -41.015 20.000 3 -CL0 var_44 C13 C15 C16 C17 -71.688 20.000 3 -CL0 var_45 C15 C16 C17 C18 -179.126 20.000 3 -CL0 var_46 C16 C17 C18 C19 176.038 20.000 3 -CL0 var_47 C17 C18 C20 H201 -179.934 20.000 3 -CL0 var_48 C17 C18 C19 H191 179.982 20.000 3 +CL0 sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 +CL0 sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 +CL0 sp2_sp3_23 C1A CHA CBD CGD -60.000 20.0 6 +CL0 sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 +CL0 sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 +CL0 sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 +CL0 sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +CL0 sp2_sp2_83 CBA CGA O2A C1 180.000 5.0 2 +CL0 sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 +CL0 const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 +CL0 const_85 C3B C4B NB C1B 0.000 0.0 1 +CL0 const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 +CL0 const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 +CL0 const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 +CL0 const_12 CMB C2B C3B CAB 0.000 0.0 1 +CL0 sp2_sp3_31 C1B C2B CMB H11 150.000 20.0 6 +CL0 const_13 C2B C3B C4B NB 0.000 0.0 1 +CL0 const_16 CAB C3B C4B CHC 0.000 0.0 1 +CL0 sp2_sp2_87 C2B C3B CAB CBB 180.000 5.0 2 +CL0 sp2_sp2_90 C4B C3B CAB H14 180.000 5.0 2 +CL0 sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 +CL0 sp2_sp2_64 NB C1B CHB H1 180.000 5.0 2 +CL0 sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 +CL0 sp2_sp2_60 NA C4A CHB H1 180.000 5.0 2 +CL0 sp2_sp2_91 C3B CAB CBB H15 180.000 5.0 2 +CL0 sp2_sp2_94 H14 CAB CBB H16 180.000 5.0 2 +CL0 const_17 C2C C1C NC C4C 0.000 0.0 1 +CL0 const_95 C3C C4C NC C1C 0.000 0.0 1 +CL0 const_19 NC C1C C2C C3C 0.000 0.0 1 +CL0 const_22 CHC C1C C2C CMC 0.000 0.0 1 +CL0 const_23 C1C C2C C3C C4C 0.000 0.0 1 +CL0 const_26 CMC C2C C3C CAC 0.000 0.0 1 +CL0 sp2_sp3_37 C1C C2C CMC H17 150.000 20.0 6 +CL0 const_27 C2C C3C C4C NC 0.000 0.0 1 +CL0 const_30 CAC C3C C4C CHD 0.000 0.0 1 +CL0 sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 +CL0 sp3_sp3_40 C3C CAC CBC H22 180.000 10.0 3 +CL0 sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 +CL0 sp2_sp2_68 NB C4B CHC H2 180.000 5.0 2 +CL0 sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 +CL0 sp2_sp2_72 NC C1C CHC H2 180.000 5.0 2 +CL0 const_31 C2D C1D ND C4D 0.000 0.0 1 +CL0 const_97 C3D C4D ND C1D 0.000 0.0 1 +CL0 const_33 ND C1D C2D C3D 0.000 0.0 1 +CL0 const_36 CHD C1D C2D CMD 0.000 0.0 1 +CL0 const_37 C1D C2D C3D C4D 0.000 0.0 1 +CL0 const_40 CMD C2D C3D CAD 0.000 0.0 1 +CL0 sp2_sp3_49 C1D C2D CMD H25 150.000 20.0 6 +CL0 const_41 C2D C3D C4D ND 0.000 0.0 1 +CL0 const_44 CAD C3D C4D CHA 0.000 0.0 1 +CL0 sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 +CL0 sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 +CL0 sp2_sp3_17 OBD CAD CBD CGD -60.000 20.0 6 +CL0 sp2_sp3_55 O1D CGD CBD CHA 0.000 20.0 6 +CL0 sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 +CL0 sp2_sp2_76 NC C4C CHD H3 180.000 5.0 2 +CL0 sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 +CL0 sp2_sp2_80 ND C1D CHD H3 180.000 5.0 2 +CL0 sp2_sp2_99 CBD CGD O2D CED 180.000 5.0 2 +CL0 sp3_sp3_50 H29 CED O2D CGD -60.000 20.0 3 +CL0 sp2_sp3_62 C3 C2 C1 O2A 120.000 20.0 6 +CL0 sp2_sp2_101 C1 C2 C3 C5 180.000 5.0 2 +CL0 sp2_sp2_104 H34 C2 C3 C4 180.000 5.0 2 +CL0 sp2_sp3_67 C2 C3 C4 H35 0.000 20.0 6 +CL0 sp2_sp3_74 C2 C3 C5 C6 120.000 20.0 6 +CL0 sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 +CL0 sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 +CL0 sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +CL0 sp2_sp2_81 C3A C4A NA C1A 0.000 5.0 1 +CL0 sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 +CL0 sp3_sp3_80 C7 C8 C9 H45 180.000 10.0 3 +CL0 sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 +CL0 sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 +CL0 sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 +CL0 sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 +CL0 sp3_sp3_125 C12 C13 C14 H55 180.000 10.0 3 +CL0 sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 +CL0 sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 +CL0 sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 +CL0 sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 +CL0 sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 +CL0 sp3_sp3_170 C17 C18 C19 H65 180.000 10.0 3 +CL0 sp3_sp3_182 C17 C18 C20 H68 60.000 10.0 3 +CL0 sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 +CL0 sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 +CL0 sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +CL0 sp3_sp3_19 C2A C3A CMA H4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -837,98 +990,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CL0 chir_01 C2A C1A C3A CAA positiv -CL0 chir_02 C3A C2A C4A CMA negativ -CL0 chir_04 CBD CHA CAD CGD positiv -CL0 chir_05 C8 C7 C9 C10 both -CL0 chir_06 C13 C12 C14 C15 positiv -CL0 chir_07 C18 C17 C19 C20 negativ +CL0 chir_1 C2A C1A C3A CAA positive +CL0 chir_2 C3A C4A C2A CMA positive +CL0 chir_3 CBD CGD CAD CHA positive +CL0 chir_4 C8 C7 C10 C9 negative +CL0 chir_5 C13 C12 C15 C14 negative +CL0 chir_6 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CL0 plan-1 CHA 0.020 -CL0 plan-1 C1A 0.020 -CL0 plan-1 C4D 0.020 -CL0 plan-1 CBD 0.020 -CL0 plan-1 CAD 0.020 -CL0 plan-1 ND 0.020 -CL0 plan-1 C3D 0.020 -CL0 plan-1 OBD 0.020 -CL0 plan-1 C1D 0.020 -CL0 plan-1 C2D 0.020 -CL0 plan-1 CHD 0.020 -CL0 plan-1 CMD 0.020 -CL0 plan-1 HHD 0.020 -CL0 plan-2 CHB 0.020 -CL0 plan-2 C4A 0.020 -CL0 plan-2 C1B 0.020 -CL0 plan-2 HHB 0.020 -CL0 plan-3 CHC 0.020 -CL0 plan-3 C4B 0.020 -CL0 plan-3 C1C 0.020 -CL0 plan-3 HHC 0.020 -CL0 plan-4 CHD 0.020 -CL0 plan-4 C4C 0.020 -CL0 plan-4 C1D 0.020 -CL0 plan-4 HHD 0.020 -CL0 plan-5 NA 0.020 -CL0 plan-5 MG 0.020 -CL0 plan-5 C1A 0.020 -CL0 plan-5 C4A 0.020 -CL0 plan-6 C1A 0.020 -CL0 plan-6 CHA 0.020 -CL0 plan-6 NA 0.020 -CL0 plan-6 C2A 0.020 -CL0 plan-7 C4A 0.020 -CL0 plan-7 CHB 0.020 -CL0 plan-7 NA 0.020 -CL0 plan-7 C3A 0.020 -CL0 plan-7 HHB 0.020 -CL0 plan-8 CGA 0.020 -CL0 plan-8 CBA 0.020 -CL0 plan-8 O1A 0.020 -CL0 plan-8 O2A 0.020 -CL0 plan-9 NB 0.020 -CL0 plan-9 MG 0.020 -CL0 plan-9 C1B 0.020 -CL0 plan-9 C4B 0.020 -CL0 plan-9 C2B 0.020 -CL0 plan-9 C3B 0.020 -CL0 plan-9 CHB 0.020 -CL0 plan-9 CMB 0.020 -CL0 plan-9 CAB 0.020 -CL0 plan-9 CHC 0.020 -CL0 plan-9 HHB 0.020 -CL0 plan-9 HAB 0.020 -CL0 plan-9 HHC 0.020 -CL0 plan-10 CAB 0.020 -CL0 plan-10 C3B 0.020 -CL0 plan-10 CBB 0.020 -CL0 plan-10 HAB 0.020 -CL0 plan-10 HBB1 0.020 -CL0 plan-10 HBB2 0.020 -CL0 plan-11 NC 0.020 -CL0 plan-11 MG 0.020 -CL0 plan-11 C1C 0.020 -CL0 plan-11 C4C 0.020 -CL0 plan-11 C2C 0.020 -CL0 plan-11 C3C 0.020 -CL0 plan-11 CHC 0.020 -CL0 plan-11 CMC 0.020 -CL0 plan-11 CAC 0.020 -CL0 plan-11 CHD 0.020 -CL0 plan-11 HHC 0.020 -CL0 plan-11 HHD 0.020 -CL0 plan-12 CGD 0.020 -CL0 plan-12 CBD 0.020 -CL0 plan-12 O1D 0.020 -CL0 plan-12 O2D 0.020 -CL0 plan-13 C2 0.020 -CL0 plan-13 C1 0.020 -CL0 plan-13 C3 0.020 -CL0 plan-13 H2 0.020 -CL0 plan-13 C4 0.020 -CL0 plan-13 C5 0.020 +CL0 plan-1 C1B 0.020 +CL0 plan-1 C2B 0.020 +CL0 plan-1 C3B 0.020 +CL0 plan-1 C4B 0.020 +CL0 plan-1 CAB 0.020 +CL0 plan-1 CHB 0.020 +CL0 plan-1 CHC 0.020 +CL0 plan-1 CMB 0.020 +CL0 plan-1 NB 0.020 +CL0 plan-2 C1C 0.020 +CL0 plan-2 C2C 0.020 +CL0 plan-2 C3C 0.020 +CL0 plan-2 C4C 0.020 +CL0 plan-2 CAC 0.020 +CL0 plan-2 CHC 0.020 +CL0 plan-2 CHD 0.020 +CL0 plan-2 CMC 0.020 +CL0 plan-2 NC 0.020 +CL0 plan-3 C1D 0.020 +CL0 plan-3 C2D 0.020 +CL0 plan-3 C3D 0.020 +CL0 plan-3 C4D 0.020 +CL0 plan-3 CAD 0.020 +CL0 plan-3 CHA 0.020 +CL0 plan-3 CHD 0.020 +CL0 plan-3 CMD 0.020 +CL0 plan-3 ND 0.020 +CL0 plan-4 C1A 0.020 +CL0 plan-4 C4D 0.020 +CL0 plan-4 CBD 0.020 +CL0 plan-4 CHA 0.020 +CL0 plan-5 C1B 0.020 +CL0 plan-5 C4A 0.020 +CL0 plan-5 CHB 0.020 +CL0 plan-5 H1 0.020 +CL0 plan-6 C1C 0.020 +CL0 plan-6 C4B 0.020 +CL0 plan-6 CHC 0.020 +CL0 plan-6 H2 0.020 +CL0 plan-7 C1D 0.020 +CL0 plan-7 C4C 0.020 +CL0 plan-7 CHD 0.020 +CL0 plan-7 H3 0.020 +CL0 plan-8 C1A 0.020 +CL0 plan-8 C2A 0.020 +CL0 plan-8 CHA 0.020 +CL0 plan-8 NA 0.020 +CL0 plan-9 C3A 0.020 +CL0 plan-9 C4A 0.020 +CL0 plan-9 CHB 0.020 +CL0 plan-9 NA 0.020 +CL0 plan-10 CBA 0.020 +CL0 plan-10 CGA 0.020 +CL0 plan-10 O1A 0.020 +CL0 plan-10 O2A 0.020 +CL0 plan-11 C3B 0.020 +CL0 plan-11 CAB 0.020 +CL0 plan-11 CBB 0.020 +CL0 plan-11 H14 0.020 +CL0 plan-12 CAB 0.020 +CL0 plan-12 CBB 0.020 +CL0 plan-12 H15 0.020 +CL0 plan-12 H16 0.020 +CL0 plan-13 C3D 0.020 +CL0 plan-13 CAD 0.020 +CL0 plan-13 CBD 0.020 +CL0 plan-13 OBD 0.020 +CL0 plan-14 CBD 0.020 +CL0 plan-14 CGD 0.020 +CL0 plan-14 O1D 0.020 +CL0 plan-14 O2D 0.020 +CL0 plan-15 C1 0.020 +CL0 plan-15 C2 0.020 +CL0 plan-15 C3 0.020 +CL0 plan-15 H34 0.020 +CL0 plan-16 C2 0.020 +CL0 plan-16 C3 0.020 +CL0 plan-16 C4 0.020 +CL0 plan-16 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CL0 ring-1 CHA NO +CL0 ring-1 C3D NO +CL0 ring-1 C4D NO +CL0 ring-1 CAD NO +CL0 ring-1 CBD NO +CL0 ring-2 NB YES +CL0 ring-2 C1B YES +CL0 ring-2 C2B YES +CL0 ring-2 C3B YES +CL0 ring-2 C4B YES +CL0 ring-3 NC YES +CL0 ring-3 C1C YES +CL0 ring-3 C2C YES +CL0 ring-3 C3C YES +CL0 ring-3 C4C YES +CL0 ring-4 ND YES +CL0 ring-4 C1D YES +CL0 ring-4 C2D YES +CL0 ring-4 C3D YES +CL0 ring-4 C4D YES +CL0 ring-5 NA NO +CL0 ring-5 C1A NO +CL0 ring-5 C2A NO +CL0 ring-5 C3A NO +CL0 ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CL0 acedrg 287 "dictionary generator" +CL0 acedrg_database 12 "data source" +CL0 rdkit 2019.09.1 "Chemoinformatics tool" +CL0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CL0 servalcat 0.4.62 'optimization tool' diff --git a/c/CL7.cif b/c/CL7.cif index d2b4f3eb9d..eff53f1b32 100644 --- a/c/CL7.cif +++ b/c/CL7.cif @@ -7,153 +7,155 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CL7 CL7 'CHLOROPHYLL D ' NON-POLYMER 135 65 . +CL7 CL7 "CHLOROPHYLL D" NON-POLYMER 134 64 . data_comp_CL7 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CL7 OBD O O 0.000 -5.427 5.290 1.978 -CL7 CAD C CR5 0.000 -5.346 4.160 1.538 -CL7 CBD C CH1 0.000 -4.292 3.657 0.550 -CL7 HBD H H 0.000 -3.294 3.700 1.008 -CL7 CGD C C 0.000 -4.322 4.487 -0.707 -CL7 O1D O O -0.500 -4.622 3.957 -1.800 -CL7 O2D O O2 -0.500 -4.047 5.706 -0.658 -CL7 CED C CH3 0.000 -4.075 6.533 -1.903 -CL7 HED3 H H 0.000 -5.052 6.531 -2.327 -CL7 HED2 H H 0.000 -3.802 7.539 -1.686 -CL7 HED1 H H 0.000 -3.392 6.143 -2.621 -CL7 C3D C CR55 0.000 -6.208 3.086 1.851 -CL7 C4D C CR55 0.000 -5.907 2.113 0.927 -CL7 CHA C CR5 0.000 -4.655 2.237 0.238 -CL7 C2D C CR5 0.000 -7.150 2.457 2.724 -CL7 CMD C CH3 0.000 -7.881 3.124 3.861 -CL7 HMD3 H H 0.000 -8.024 4.149 3.636 -CL7 HMD2 H H 0.000 -8.822 2.658 3.997 -CL7 HMD1 H H 0.000 -7.311 3.034 4.749 -CL7 C1D C CR5 0.000 -7.277 1.133 2.348 -CL7 ND N NT 0.000 -6.780 1.091 1.083 -CL7 CHD C C1 0.000 -7.399 -0.065 3.117 -CL7 HHD H H 0.000 -7.750 0.052 4.128 -CL7 C4C C CR5 0.000 -7.116 -1.369 2.710 -CL7 NC N NT 0.000 -6.853 -1.725 1.392 -CL7 MG MG MG 0.000 -6.420 -0.465 0.050 -CL7 NA N NT 0.000 -4.821 0.091 -0.812 -CL7 C1A C C 0.000 -4.089 1.211 -0.456 -CL7 C3C C CR5 0.000 -7.242 -2.619 3.336 -CL7 CAC C CH2 0.000 -7.131 -2.887 4.814 -CL7 HAC1 H H 0.000 -7.688 -3.793 5.061 -CL7 HAC2 H H 0.000 -7.547 -2.043 5.368 -CL7 CBC C CH3 0.000 -5.660 -3.071 5.191 -CL7 HBC3 H H 0.000 -5.118 -2.192 4.952 -CL7 HBC2 H H 0.000 -5.579 -3.261 6.231 -CL7 HBC1 H H 0.000 -5.254 -3.890 4.653 -CL7 C2C C CR5 0.000 -7.485 -3.561 2.352 -CL7 CMC C CH3 0.000 -7.652 -5.044 2.565 -CL7 HMC3 H H 0.000 -8.064 -5.219 3.525 -CL7 HMC2 H H 0.000 -8.301 -5.436 1.826 -CL7 HMC1 H H 0.000 -6.708 -5.520 2.494 -CL7 C1C C CR5 0.000 -7.548 -2.892 1.124 -CL7 CHC C C1 0.000 -8.230 -3.090 -0.077 -CL7 HHC H H 0.000 -8.839 -3.977 -0.125 -CL7 C4B C CR5 0.000 -8.232 -2.289 -1.236 -CL7 NB N NT 0.000 -7.345 -1.259 -1.406 -CL7 C3B C CR5 0.000 -8.803 -2.385 -2.510 -CL7 CAB C C1 0.000 -10.014 -3.016 -2.847 -CL7 HAB H H 0.000 -10.603 -3.493 -2.082 -CL7 OBB O O 0.000 -10.396 -3.023 -4.002 -CL7 C2B C CR5 0.000 -7.875 -1.686 -3.434 -CL7 CMB C CH3 0.000 -8.049 -1.536 -4.924 -CL7 HMB3 H H 0.000 -9.082 -1.517 -5.159 -CL7 HMB2 H H 0.000 -7.597 -0.633 -5.243 -CL7 HMB1 H H 0.000 -7.590 -2.353 -5.417 -CL7 C1B C CR5 0.000 -6.848 -1.210 -2.702 -CL7 CHB C C1 0.000 -5.467 -0.777 -2.968 -CL7 HHB H H 0.000 -5.165 -0.807 -4.001 -CL7 C4A C C 0.000 -4.523 -0.347 -2.102 -CL7 C3A C CH1 0.000 -3.092 0.054 -2.326 -CL7 H3A H H 0.000 -2.429 -0.816 -2.221 -CL7 CMA C CH3 0.000 -2.924 0.689 -3.708 -CL7 HMA3 H H 0.000 -3.125 -0.033 -4.457 -CL7 HMA2 H H 0.000 -3.599 1.499 -3.810 -CL7 HMA1 H H 0.000 -1.931 1.042 -3.817 -CL7 C2A C CH1 0.000 -2.799 1.097 -1.210 -CL7 H2A H H 0.000 -2.526 2.065 -1.652 -CL7 CAA C CH2 0.000 -1.685 0.596 -0.289 -CL7 HAA1 H H 0.000 -1.912 -0.422 0.036 -CL7 HAA2 H H 0.000 -1.614 1.248 0.584 -CL7 CBA C CH2 0.000 -0.355 0.607 -1.046 -CL7 HBA1 H H 0.000 -0.130 1.625 -1.371 -CL7 HBA2 H H 0.000 -0.428 -0.045 -1.919 -CL7 CGA C C 0.000 0.743 0.113 -0.139 -CL7 O1A O O -0.500 0.479 -0.225 1.036 -CL7 O2A O O2 -0.500 1.917 0.037 -0.563 -CL7 C1 C CH2 0.000 3.008 -0.458 0.332 -CL7 H11C H H 0.000 2.744 -1.468 0.654 -CL7 H12C H H 0.000 3.051 0.201 1.202 -CL7 C2 C C1 0.000 4.352 -0.481 -0.350 -CL7 H2 H H 0.000 4.667 0.357 -0.948 -CL7 C3 C C 0.000 5.137 -1.521 -0.215 -CL7 C4 C CH3 0.000 4.755 -2.638 0.722 -CL7 H43C H H 0.000 5.627 -3.149 1.039 -CL7 H42C H H 0.000 4.256 -2.237 1.567 -CL7 H41C H H 0.000 4.112 -3.316 0.222 -CL7 C5 C CH2 0.000 6.422 -1.601 -0.997 -CL7 H51C H H 0.000 6.335 -0.995 -1.901 -CL7 H52C H H 0.000 6.615 -2.640 -1.273 -CL7 C6 C CH2 0.000 7.575 -1.077 -0.139 -CL7 H61C H H 0.000 7.659 -1.683 0.765 -CL7 H62C H H 0.000 7.379 -0.039 0.137 -CL7 C7 C CH2 0.000 8.881 -1.158 -0.933 -CL7 H71C H H 0.000 8.795 -0.552 -1.837 -CL7 H72C H H 0.000 9.074 -2.197 -1.210 -CL7 C8 C CH1 0.000 10.033 -0.635 -0.074 -CL7 H8 H H 0.000 10.063 -1.188 0.875 -CL7 C9 C CH3 0.000 9.824 0.854 0.209 -CL7 H93C H H 0.000 8.910 0.991 0.726 -CL7 H92C H H 0.000 10.622 1.217 0.803 -CL7 H91C H H 0.000 9.795 1.388 -0.706 -CL7 C10 C CH2 0.000 11.355 -0.831 -0.820 -CL7 H101 H H 0.000 11.359 -0.213 -1.720 -CL7 H102 H H 0.000 11.462 -1.881 -1.101 -CL7 C11 C CH2 0.000 12.518 -0.423 0.087 -CL7 H111 H H 0.000 12.511 -1.042 0.987 -CL7 H112 H H 0.000 12.409 0.627 0.368 -CL7 C12 C CH2 0.000 13.839 -0.619 -0.659 -CL7 H121 H H 0.000 13.844 0.000 -1.559 -CL7 H122 H H 0.000 13.945 -1.669 -0.940 -CL7 C13 C CH1 0.000 15.002 -0.212 0.248 -CL7 H13 H H 0.000 14.944 -0.772 1.192 -CL7 C14 C CH3 0.000 14.920 1.288 0.539 -CL7 H143 H H 0.000 14.003 1.506 1.023 -CL7 H142 H H 0.000 15.725 1.572 1.167 -CL7 H141 H H 0.000 14.975 1.829 -0.370 -CL7 C15 C CH2 0.000 16.327 -0.524 -0.451 -CL7 H151 H H 0.000 16.423 0.098 -1.343 -CL7 H152 H H 0.000 16.347 -1.577 -0.740 -CL7 C16 C CH2 0.000 17.487 -0.233 0.503 -CL7 H161 H H 0.000 17.389 -0.855 1.395 -CL7 H162 H H 0.000 17.465 0.820 0.791 -CL7 C17 C CH2 0.000 18.812 -0.545 -0.195 -CL7 H171 H H 0.000 18.908 0.077 -1.087 -CL7 H172 H H 0.000 18.831 -1.598 -0.483 -CL7 C18 C CH1 0.000 19.973 -0.254 0.759 -CL7 H18 H H 0.000 19.828 -0.813 1.694 -CL7 C20 C CH3 0.000 20.019 1.244 1.063 -CL7 H203 H H 0.000 20.822 1.447 1.723 -CL7 H202 H H 0.000 20.158 1.784 0.162 -CL7 H201 H H 0.000 19.108 1.542 1.515 -CL7 C19 C CH3 0.000 21.289 -0.683 0.107 -CL7 H193 H H 0.000 22.093 -0.482 0.766 -CL7 H192 H H 0.000 21.258 -1.721 -0.104 -CL7 H191 H H 0.000 21.430 -0.145 -0.795 +CL7 MG MG MG MG 4.00 -24.157 -8.061 1.200 +CL7 O1A O1A O O 0 -28.575 -10.028 7.687 +CL7 CGA CGA C C 0 -29.089 -10.236 6.611 +CL7 O2A O2A O O 0 -29.620 -11.429 6.242 +CL7 C1 C1 C CH2 0 -29.253 -12.716 6.813 +CL7 C2 C2 C C1 0 -28.085 -13.311 6.081 +CL7 C3 C3 C C 0 -28.047 -14.185 5.060 +CL7 C5 C5 C CH2 0 -26.691 -14.574 4.486 +CL7 C6 C6 C CH2 0 -26.104 -15.910 4.960 +CL7 C7 C7 C CH2 0 -25.688 -16.012 6.451 +CL7 C8 C8 C CH1 0 -25.516 -17.451 7.046 +CL7 C10 C10 C CH2 0 -26.705 -18.473 6.951 +CL7 C11 C11 C CH2 0 -28.044 -18.045 7.592 +CL7 C12 C12 C CH2 0 -28.159 -18.133 9.134 +CL7 C13 C13 C CH1 0 -29.243 -17.238 9.831 +CL7 C15 C15 C CH2 0 -29.163 -15.685 9.656 +CL7 C16 C16 C CH2 0 -27.907 -14.989 10.224 +CL7 C17 C17 C CH2 0 -28.014 -14.426 11.651 +CL7 C18 C18 C CH1 0 -26.747 -13.731 12.208 +CL7 C19 C19 C CH3 0 -27.057 -12.398 12.917 +CL7 C20 C20 C CH3 0 -25.903 -14.656 13.110 +CL7 C14 C14 C CH3 0 -30.680 -17.758 9.562 +CL7 C9 C9 C CH3 0 -24.184 -18.102 6.592 +CL7 C4 C4 C CH3 0 -29.227 -14.836 4.365 +CL7 CBA CBA C CH2 0 -29.248 -9.202 5.526 +CL7 CAA CAA C CH2 0 -27.950 -8.749 4.847 +CL7 C2A C2A C CH1 0 -27.196 -9.814 4.021 +CL7 C1A C1A C CR5 0 -25.807 -9.357 3.607 +CL7 CHA CHA C CR5 0 -24.688 -9.203 4.421 +CL7 CBD CBD C CH1 0 -24.478 -9.634 5.866 +CL7 CGD CGD C C 0 -24.511 -11.143 6.056 +CL7 O2D O2D O O 0 -25.220 -11.501 7.137 +CL7 CED CED C CH3 0 -24.496 -12.064 8.263 +CL7 O1D O1D O O 0 -23.982 -11.925 5.312 +CL7 C3A C3A C CH1 0 -27.827 -10.180 2.635 +CL7 CMA CMA C CH3 0 -28.145 -11.675 2.492 +CL7 C4A C4A C CR5 0 -26.774 -9.666 1.649 +CL7 NA NA N NRD5 -1 -25.720 -9.084 2.258 +CL7 CHB CHB C C1 0 -26.947 -9.741 0.250 +CL7 C1B C1B C CR5 0 -26.235 -9.077 -0.817 +CL7 NB NB N NRD5 -1 -25.218 -8.220 -0.575 +CL7 ND ND N NRD5 -1 -22.974 -7.978 2.878 +CL7 C4D C4D C CR55 0 -23.451 -8.563 4.025 +CL7 C2B C2B C CR5 0 -26.440 -9.177 -2.190 +CL7 CMB CMB C CH3 0 -27.459 -10.034 -2.892 +CL7 C3B C3B C CR5 0 -25.490 -8.321 -2.826 +CL7 CAB CAB C C1 0 -25.366 -8.146 -4.264 +CL7 OBB OBB O O 0 -24.558 -7.444 -4.835 +CL7 C4B C4B C CR5 0 -24.766 -7.730 -1.792 +CL7 CHC CHC C C1 0 -23.691 -6.811 -1.882 +CL7 C1C C1C C CR5 0 -22.633 -6.516 -0.994 +CL7 NC NC N NRD5 -1 -22.539 -7.045 0.257 +CL7 C2C C2C C CR5 0 -21.547 -5.699 -1.218 +CL7 CMC CMC C CH3 0 -21.247 -4.916 -2.471 +CL7 C3C C3C C CR5 0 -20.772 -5.725 -0.087 +CL7 CAC CAC C CH2 0 -19.475 -4.989 0.138 +CL7 CBC CBC C CH3 0 -18.258 -5.809 -0.267 +CL7 C4C C4C C CR5 0 -21.384 -6.572 0.815 +CL7 CHD CHD C C1 0 -20.955 -6.897 2.125 +CL7 C1D C1D C CR5 0 -21.689 -7.541 3.125 +CL7 C2D C2D C CR5 0 -21.351 -7.853 4.462 +CL7 CMD CMD C CH3 0 -20.076 -7.580 5.191 +CL7 C3D C3D C CR55 0 -22.484 -8.504 5.017 +CL7 CAD CAD C CR5 0 -23.023 -9.133 6.226 +CL7 OBD OBD O O 0 -22.524 -9.282 7.333 +CL7 H11C H11C H H 0 -30.025 -13.319 6.770 +CL7 H12C H12C H H 0 -29.015 -12.596 7.758 +CL7 H2 H2 H H 0 -27.256 -13.011 6.414 +CL7 H51C H51C H H 0 -26.043 -13.871 4.694 +CL7 H52C H52C H H 0 -26.763 -14.610 3.512 +CL7 H61C H61C H H 0 -25.313 -16.096 4.407 +CL7 H62C H62C H H 0 -26.764 -16.606 4.758 +CL7 H71C H71C H H 0 -26.360 -15.544 6.991 +CL7 H72C H72C H H 0 -24.842 -15.524 6.563 +CL7 H8 H8 H H 0 -25.427 -17.280 8.022 +CL7 H101 H101 H H 0 -26.425 -19.316 7.372 +CL7 H102 H102 H H 0 -26.871 -18.667 6.003 +CL7 H111 H111 H H 0 -28.750 -18.611 7.209 +CL7 H112 H112 H H 0 -28.246 -17.130 7.306 +CL7 H121 H121 H H 0 -27.286 -17.904 9.521 +CL7 H122 H122 H H 0 -28.336 -19.071 9.368 +CL7 H13 H13 H H 0 -29.068 -17.380 10.799 +CL7 H151 H151 H H 0 -29.953 -15.282 10.080 +CL7 H152 H152 H H 0 -29.218 -15.478 8.698 +CL7 H161 H161 H H 0 -27.677 -14.247 9.622 +CL7 H162 H162 H H 0 -27.150 -15.614 10.196 +CL7 H171 H171 H H 0 -28.263 -15.163 12.251 +CL7 H172 H172 H H 0 -28.758 -13.784 11.663 +CL7 H18 H18 H H 0 -26.171 -13.500 11.432 +CL7 H191 H191 H H 0 -26.230 -11.982 13.216 +CL7 H192 H192 H H 0 -27.632 -12.561 13.685 +CL7 H193 H193 H H 0 -27.510 -11.799 12.299 +CL7 H201 H201 H H 0 -25.650 -15.453 12.612 +CL7 H202 H202 H H 0 -26.422 -14.916 13.890 +CL7 H203 H203 H H 0 -25.098 -14.192 13.398 +CL7 H141 H141 H H 0 -31.319 -17.251 10.093 +CL7 H142 H142 H H 0 -30.741 -18.698 9.804 +CL7 H143 H143 H H 0 -30.896 -17.654 8.620 +CL7 H91C H91C H H 0 -24.063 -18.956 7.042 +CL7 H92C H92C H H 0 -23.439 -17.517 6.816 +CL7 H93C H93C H H 0 -24.200 -18.247 5.631 +CL7 H41C H41C H H 0 -30.059 -14.532 4.752 +CL7 H42C H42C H H 0 -29.170 -15.799 4.459 +CL7 H43C H43C H H 0 -29.218 -14.607 3.423 +CL7 HBA1 HBA1 H H 0 -29.681 -8.413 5.917 +CL7 HBA2 HBA2 H H 0 -29.859 -9.552 4.842 +CL7 HAA1 HAA1 H H 0 -27.339 -8.415 5.543 +CL7 HAA2 HAA2 H H 0 -28.159 -7.987 4.256 +CL7 H2A H2A H H 0 -27.095 -10.621 4.591 +CL7 HBD HBD H H 0 -25.170 -9.212 6.443 +CL7 HED1 HED1 H H 0 -24.034 -12.870 7.980 +CL7 HED2 HED2 H H 0 -25.123 -12.283 8.972 +CL7 HED3 HED3 H H 0 -23.852 -11.415 8.590 +CL7 H3A H3A H H 0 -28.688 -9.707 2.478 +CL7 HMA1 HMA1 H H 0 -28.558 -11.843 1.626 +CL7 HMA2 HMA2 H H 0 -28.761 -11.954 3.196 +CL7 HMA3 HMA3 H H 0 -27.323 -12.197 2.559 +CL7 HHB HHB H H 0 -27.665 -10.276 -0.048 +CL7 HMB1 HMB1 H H 0 -27.798 -9.571 -3.675 +CL7 HMB2 HMB2 H H 0 -28.202 -10.223 -2.298 +CL7 HMB3 HMB3 H H 0 -27.047 -10.870 -3.167 +CL7 HAB HAB H H 0 -25.961 -8.628 -4.810 +CL7 HHC HHC H H 0 -23.641 -6.384 -2.724 +CL7 HMC1 HMC1 H H 0 -20.858 -4.057 -2.244 +CL7 HMC2 HMC2 H H 0 -22.063 -4.758 -2.971 +CL7 HMC3 HMC3 H H 0 -20.625 -5.414 -3.025 +CL7 HAC1 HAC1 H H 0 -19.396 -4.755 1.092 +CL7 HAC2 HAC2 H H 0 -19.476 -4.145 -0.368 +CL7 HBC1 HBC1 H H 0 -17.447 -5.293 -0.101 +CL7 HBC2 HBC2 H H 0 -18.313 -6.028 -1.216 +CL7 HBC3 HBC3 H H 0 -18.230 -6.632 0.254 +CL7 HHD HHD H H 0 -20.087 -6.617 2.380 +CL7 HMD1 HMD1 H H 0 -20.261 -7.472 6.139 +CL7 HMD2 HMD2 H H 0 -19.672 -6.765 4.846 +CL7 HMD3 HMD3 H H 0 -19.463 -8.323 5.063 loop_ _chem_comp_tree.comp_id @@ -161,303 +163,443 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CL7 OBD n/a CAD START -CL7 CAD OBD C3D . -CL7 CBD CAD CGD . -CL7 HBD CBD . . -CL7 CGD CBD O2D . -CL7 O1D CGD . . -CL7 O2D CGD CED . -CL7 CED O2D HED1 . -CL7 HED3 CED . . -CL7 HED2 CED . . -CL7 HED1 CED . . -CL7 C3D CAD C2D . -CL7 C4D C3D CHA . -CL7 CHA C4D . . -CL7 C2D C3D C1D . -CL7 CMD C2D HMD1 . -CL7 HMD3 CMD . . -CL7 HMD2 CMD . . -CL7 HMD1 CMD . . -CL7 C1D C2D CHD . -CL7 ND C1D . . -CL7 CHD C1D C4C . -CL7 HHD CHD . . -CL7 C4C CHD C3C . -CL7 NC C4C MG . -CL7 MG NC NA . -CL7 NA MG C1A . -CL7 C1A NA . . -CL7 C3C C4C C2C . -CL7 CAC C3C CBC . -CL7 HAC1 CAC . . -CL7 HAC2 CAC . . -CL7 CBC CAC HBC1 . -CL7 HBC3 CBC . . -CL7 HBC2 CBC . . -CL7 HBC1 CBC . . -CL7 C2C C3C C1C . -CL7 CMC C2C HMC1 . -CL7 HMC3 CMC . . -CL7 HMC2 CMC . . -CL7 HMC1 CMC . . -CL7 C1C C2C CHC . -CL7 CHC C1C C4B . -CL7 HHC CHC . . -CL7 C4B CHC C3B . -CL7 NB C4B . . -CL7 C3B C4B C2B . -CL7 CAB C3B OBB . -CL7 HAB CAB . . -CL7 OBB CAB . . -CL7 C2B C3B C1B . -CL7 CMB C2B HMB1 . -CL7 HMB3 CMB . . -CL7 HMB2 CMB . . -CL7 HMB1 CMB . . -CL7 C1B C2B CHB . -CL7 CHB C1B C4A . -CL7 HHB CHB . . -CL7 C4A CHB C3A . -CL7 C3A C4A C2A . -CL7 H3A C3A . . -CL7 CMA C3A HMA1 . -CL7 HMA3 CMA . . -CL7 HMA2 CMA . . -CL7 HMA1 CMA . . -CL7 C2A C3A CAA . -CL7 H2A C2A . . -CL7 CAA C2A CBA . -CL7 HAA1 CAA . . -CL7 HAA2 CAA . . -CL7 CBA CAA CGA . -CL7 HBA1 CBA . . -CL7 HBA2 CBA . . -CL7 CGA CBA O2A . -CL7 O1A CGA . . -CL7 O2A CGA C1 . -CL7 C1 O2A C2 . -CL7 H11C C1 . . -CL7 H12C C1 . . -CL7 C2 C1 C3 . -CL7 H2 C2 . . -CL7 C3 C2 C5 . -CL7 C4 C3 H41C . -CL7 H43C C4 . . -CL7 H42C C4 . . -CL7 H41C C4 . . -CL7 C5 C3 C6 . -CL7 H51C C5 . . -CL7 H52C C5 . . -CL7 C6 C5 C7 . -CL7 H61C C6 . . -CL7 H62C C6 . . -CL7 C7 C6 C8 . -CL7 H71C C7 . . -CL7 H72C C7 . . -CL7 C8 C7 C10 . -CL7 H8 C8 . . -CL7 C9 C8 H91C . -CL7 H93C C9 . . -CL7 H92C C9 . . -CL7 H91C C9 . . -CL7 C10 C8 C11 . -CL7 H101 C10 . . -CL7 H102 C10 . . -CL7 C11 C10 C12 . -CL7 H111 C11 . . -CL7 H112 C11 . . -CL7 C12 C11 C13 . -CL7 H121 C12 . . -CL7 H122 C12 . . -CL7 C13 C12 C15 . -CL7 H13 C13 . . -CL7 C14 C13 H141 . -CL7 H143 C14 . . -CL7 H142 C14 . . -CL7 H141 C14 . . -CL7 C15 C13 C16 . -CL7 H151 C15 . . -CL7 H152 C15 . . -CL7 C16 C15 C17 . -CL7 H161 C16 . . -CL7 H162 C16 . . -CL7 C17 C16 C18 . -CL7 H171 C17 . . -CL7 H172 C17 . . -CL7 C18 C17 C19 . -CL7 H18 C18 . . -CL7 C20 C18 H201 . -CL7 H203 C20 . . -CL7 H202 C20 . . -CL7 H201 C20 . . -CL7 C19 C18 H191 . -CL7 H193 C19 . . -CL7 H192 C19 . . -CL7 H191 C19 . END -CL7 C2A C1A . ADD -CL7 C1A CHA . ADD -CL7 CHA CBD . ADD -CL7 C4A NA . ADD -CL7 C1B NB . ADD -CL7 NB MG . ADD -CL7 MG ND . ADD -CL7 ND C4D . ADD -CL7 C1C NC . ADD +CL7 OBD n/a CAD START +CL7 CAD OBD C3D . +CL7 CBD CAD CGD . +CL7 HBD CBD . . +CL7 CGD CBD O2D . +CL7 O1D CGD . . +CL7 O2D CGD CED . +CL7 CED O2D HED1 . +CL7 HED3 CED . . +CL7 HED2 CED . . +CL7 HED1 CED . . +CL7 C3D CAD C2D . +CL7 C4D C3D CHA . +CL7 CHA C4D . . +CL7 C2D C3D C1D . +CL7 CMD C2D HMD1 . +CL7 HMD3 CMD . . +CL7 HMD2 CMD . . +CL7 HMD1 CMD . . +CL7 C1D C2D CHD . +CL7 ND C1D . . +CL7 CHD C1D C4C . +CL7 HHD CHD . . +CL7 C4C CHD C3C . +CL7 NC C4C MG . +CL7 MG NC NA . +CL7 NA MG C1A . +CL7 C1A NA . . +CL7 C3C C4C C2C . +CL7 CAC C3C CBC . +CL7 HAC1 CAC . . +CL7 HAC2 CAC . . +CL7 CBC CAC HBC1 . +CL7 HBC3 CBC . . +CL7 HBC2 CBC . . +CL7 HBC1 CBC . . +CL7 C2C C3C C1C . +CL7 CMC C2C HMC1 . +CL7 HMC3 CMC . . +CL7 HMC2 CMC . . +CL7 HMC1 CMC . . +CL7 C1C C2C CHC . +CL7 CHC C1C C4B . +CL7 HHC CHC . . +CL7 C4B CHC C3B . +CL7 NB C4B . . +CL7 C3B C4B C2B . +CL7 CAB C3B OBB . +CL7 HAB CAB . . +CL7 OBB CAB . . +CL7 C2B C3B C1B . +CL7 CMB C2B HMB1 . +CL7 HMB3 CMB . . +CL7 HMB2 CMB . . +CL7 HMB1 CMB . . +CL7 C1B C2B CHB . +CL7 CHB C1B C4A . +CL7 HHB CHB . . +CL7 C4A CHB C3A . +CL7 C3A C4A C2A . +CL7 H3A C3A . . +CL7 CMA C3A HMA1 . +CL7 HMA3 CMA . . +CL7 HMA2 CMA . . +CL7 HMA1 CMA . . +CL7 C2A C3A CAA . +CL7 H2A C2A . . +CL7 CAA C2A CBA . +CL7 HAA1 CAA . . +CL7 HAA2 CAA . . +CL7 CBA CAA CGA . +CL7 HBA1 CBA . . +CL7 HBA2 CBA . . +CL7 CGA CBA O2A . +CL7 O1A CGA . . +CL7 O2A CGA C1 . +CL7 C1 O2A C2 . +CL7 H11C C1 . . +CL7 H12C C1 . . +CL7 C2 C1 C3 . +CL7 H2 C2 . . +CL7 C3 C2 C5 . +CL7 C4 C3 H41C . +CL7 H43C C4 . . +CL7 H42C C4 . . +CL7 H41C C4 . . +CL7 C5 C3 C6 . +CL7 H51C C5 . . +CL7 H52C C5 . . +CL7 C6 C5 C7 . +CL7 H61C C6 . . +CL7 H62C C6 . . +CL7 C7 C6 C8 . +CL7 H71C C7 . . +CL7 H72C C7 . . +CL7 C8 C7 C10 . +CL7 H8 C8 . . +CL7 C9 C8 H91C . +CL7 H93C C9 . . +CL7 H92C C9 . . +CL7 H91C C9 . . +CL7 C10 C8 C11 . +CL7 H101 C10 . . +CL7 H102 C10 . . +CL7 C11 C10 C12 . +CL7 H111 C11 . . +CL7 H112 C11 . . +CL7 C12 C11 C13 . +CL7 H121 C12 . . +CL7 H122 C12 . . +CL7 C13 C12 C15 . +CL7 H13 C13 . . +CL7 C14 C13 H141 . +CL7 H143 C14 . . +CL7 H142 C14 . . +CL7 H141 C14 . . +CL7 C15 C13 C16 . +CL7 H151 C15 . . +CL7 H152 C15 . . +CL7 C16 C15 C17 . +CL7 H161 C16 . . +CL7 H162 C16 . . +CL7 C17 C16 C18 . +CL7 H171 C17 . . +CL7 H172 C17 . . +CL7 C18 C17 C19 . +CL7 H18 C18 . . +CL7 C20 C18 H201 . +CL7 H203 C20 . . +CL7 H202 C20 . . +CL7 H201 C20 . . +CL7 C19 C18 H191 . +CL7 H193 C19 . . +CL7 H192 C19 . . +CL7 H191 C19 . END +CL7 C2A C1A . ADD +CL7 C1A CHA . ADD +CL7 CHA CBD . ADD +CL7 C4A NA . ADD +CL7 C1B NB . ADD +CL7 NB MG . ADD +CL7 MG ND . ADD +CL7 ND C4D . ADD +CL7 C1C NC . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CL7 O1A O(CCO) +CL7 CGA C(CCHH)(OC)(O) +CL7 O2A O(CCHH)(CCO) +CL7 C1 C(CCH)(OC)(H)2 +CL7 C2 C(CHHO)(CCC)(H) +CL7 C3 C(CCHH)(CH3)(CCH) +CL7 C5 C(CCHH)(CCC)(H)2 +CL7 C6 C(CCHH)2(H)2 +CL7 C7 C(CCCH)(CCHH)(H)2 +CL7 C8 C(CCHH)2(CH3)(H) +CL7 C10 C(CCCH)(CCHH)(H)2 +CL7 C11 C(CCHH)2(H)2 +CL7 C12 C(CCCH)(CCHH)(H)2 +CL7 C13 C(CCHH)2(CH3)(H) +CL7 C15 C(CCCH)(CCHH)(H)2 +CL7 C16 C(CCHH)2(H)2 +CL7 C17 C(CCCH)(CCHH)(H)2 +CL7 C18 C(CCHH)(CH3)2(H) +CL7 C19 C(CCCH)(H)3 +CL7 C20 C(CCCH)(H)3 +CL7 C14 C(CCCH)(H)3 +CL7 C9 C(CCCH)(H)3 +CL7 C4 C(CCC)(H)3 +CL7 CBA C(CC[5]HH)(COO)(H)2 +CL7 CAA C(C[5]C[5]2H)(CCHH)(H)2 +CL7 C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +CL7 C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +CL7 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +CL7 CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +CL7 CGD C(C[5]C[5]2H)(OC)(O) +CL7 O2D O(CC[5]O)(CH3) +CL7 CED C(OC)(H)3 +CL7 O1D O(CC[5]O) +CL7 C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +CL7 CMA C(C[5]C[5]2H)(H)3 +CL7 C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +CL7 NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +CL7 CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CL7 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +CL7 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CL7 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +CL7 C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +CL7 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CL7 CMB C(C[5a]C[5a]2)(H)3 +CL7 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +CL7 CAB C(C[5a]C[5a]2)(H)(O) +CL7 OBB O(CC[5a]H) +CL7 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL7 CHC C(C[5a]C[5a]N[5a])2(H) +CL7 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL7 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +CL7 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CL7 CMC C(C[5a]C[5a]2)(H)3 +CL7 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CL7 CAC C(C[5a]C[5a]2)(CH3)(H)2 +CL7 CBC C(CC[5a]HH)(H)3 +CL7 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CL7 CHD C(C[5a]C[5a]N[5a])2(H) +CL7 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +CL7 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +CL7 CMD C(C[5a]C[5,5a]C[5a])(H)3 +CL7 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +CL7 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +CL7 OBD O(C[5]C[5,5a]C[5]) +CL7 H11C H(CCHO) +CL7 H12C H(CCHO) +CL7 H2 H(CCC) +CL7 H51C H(CCCH) +CL7 H52C H(CCCH) +CL7 H61C H(CCCH) +CL7 H62C H(CCCH) +CL7 H71C H(CCCH) +CL7 H72C H(CCCH) +CL7 H8 H(CC3) +CL7 H101 H(CCCH) +CL7 H102 H(CCCH) +CL7 H111 H(CCCH) +CL7 H112 H(CCCH) +CL7 H121 H(CCCH) +CL7 H122 H(CCCH) +CL7 H13 H(CC3) +CL7 H151 H(CCCH) +CL7 H152 H(CCCH) +CL7 H161 H(CCCH) +CL7 H162 H(CCCH) +CL7 H171 H(CCCH) +CL7 H172 H(CCCH) +CL7 H18 H(CC3) +CL7 H191 H(CCHH) +CL7 H192 H(CCHH) +CL7 H193 H(CCHH) +CL7 H201 H(CCHH) +CL7 H202 H(CCHH) +CL7 H203 H(CCHH) +CL7 H141 H(CCHH) +CL7 H142 H(CCHH) +CL7 H143 H(CCHH) +CL7 H91C H(CCHH) +CL7 H92C H(CCHH) +CL7 H93C H(CCHH) +CL7 H41C H(CCHH) +CL7 H42C H(CCHH) +CL7 H43C H(CCHH) +CL7 HBA1 H(CCCH) +CL7 HBA2 H(CCCH) +CL7 HAA1 H(CC[5]CH) +CL7 HAA2 H(CC[5]CH) +CL7 H2A H(C[5]C[5]2C) +CL7 HBD H(C[5]C[5]2C) +CL7 HED1 H(CHHO) +CL7 HED2 H(CHHO) +CL7 HED3 H(CHHO) +CL7 H3A H(C[5]C[5]2C) +CL7 HMA1 H(CC[5]HH) +CL7 HMA2 H(CC[5]HH) +CL7 HMA3 H(CC[5]HH) +CL7 HHB H(CC[5a]C[5]) +CL7 HMB1 H(CC[5a]HH) +CL7 HMB2 H(CC[5a]HH) +CL7 HMB3 H(CC[5a]HH) +CL7 HAB H(CC[5a]O) +CL7 HHC H(CC[5a]2) +CL7 HMC1 H(CC[5a]HH) +CL7 HMC2 H(CC[5a]HH) +CL7 HMC3 H(CC[5a]HH) +CL7 HAC1 H(CC[5a]CH) +CL7 HAC2 H(CC[5a]CH) +CL7 HBC1 H(CCHH) +CL7 HBC2 H(CCHH) +CL7 HBC3 H(CCHH) +CL7 HHD H(CC[5a]2) +CL7 HMD1 H(CC[5a]HH) +CL7 HMD2 H(CC[5a]HH) +CL7 HMD3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CL7 O1A CGA deloc 1.220 0.020 1.220 0.020 -CL7 O2A CGA deloc 1.454 0.020 1.454 0.020 -CL7 CGA CBA single 1.510 0.020 1.510 0.020 -CL7 C1 O2A single 1.426 0.020 1.426 0.020 -CL7 C2 C1 single 1.510 0.020 1.510 0.020 -CL7 C3 C2 double 1.340 0.020 1.340 0.020 -CL7 C5 C3 single 1.510 0.020 1.510 0.020 -CL7 C4 C3 single 1.500 0.020 1.500 0.020 -CL7 C6 C5 single 1.524 0.020 1.524 0.020 -CL7 C7 C6 single 1.524 0.020 1.524 0.020 -CL7 C8 C7 single 1.524 0.020 1.524 0.020 -CL7 C10 C8 single 1.524 0.020 1.524 0.020 -CL7 C9 C8 single 1.524 0.020 1.524 0.020 -CL7 C11 C10 single 1.524 0.020 1.524 0.020 -CL7 C12 C11 single 1.524 0.020 1.524 0.020 -CL7 C13 C12 single 1.524 0.020 1.524 0.020 -CL7 C15 C13 single 1.524 0.020 1.524 0.020 -CL7 C14 C13 single 1.524 0.020 1.524 0.020 -CL7 C16 C15 single 1.524 0.020 1.524 0.020 -CL7 C17 C16 single 1.524 0.020 1.524 0.020 -CL7 C18 C17 single 1.524 0.020 1.524 0.020 -CL7 C19 C18 single 1.524 0.020 1.524 0.020 -CL7 C20 C18 single 1.524 0.020 1.524 0.020 -CL7 CBA CAA single 1.524 0.020 1.524 0.020 -CL7 CAA C2A single 1.524 0.020 1.524 0.020 -CL7 C2A C1A single 1.500 0.020 1.500 0.020 -CL7 C2A C3A single 1.524 0.020 1.524 0.020 -CL7 C1A CHA double 1.490 0.020 1.490 0.020 -CL7 C1A NA single 1.416 0.020 1.416 0.020 -CL7 CHA CBD single 1.480 0.020 1.480 0.020 -CL7 CHA C4D single 1.490 0.020 1.490 0.020 -CL7 CGD CBD single 1.500 0.020 1.500 0.020 -CL7 CBD CAD single 1.480 0.020 1.480 0.020 -CL7 O2D CGD deloc 1.454 0.020 1.454 0.020 -CL7 O1D CGD deloc 1.220 0.020 1.220 0.020 -CL7 CED O2D single 1.426 0.020 1.426 0.020 -CL7 CMA C3A single 1.524 0.020 1.524 0.020 -CL7 C3A C4A single 1.500 0.020 1.500 0.020 -CL7 C4A NA single 1.416 0.020 1.416 0.020 -CL7 C4A CHB double 1.340 0.020 1.340 0.020 -CL7 NA MG single 2.045 0.020 2.045 0.020 -CL7 CHB C1B single 1.483 0.020 1.483 0.020 -CL7 C1B NB single 1.455 0.020 1.455 0.020 -CL7 C1B C2B double 1.490 0.020 1.490 0.020 -CL7 NB MG single 2.045 0.020 2.045 0.020 -CL7 NB C4B single 1.455 0.020 1.455 0.020 -CL7 MG ND single 2.045 0.020 2.045 0.020 -CL7 MG NC single 2.045 0.020 2.045 0.020 -CL7 ND C4D single 1.405 0.020 1.405 0.020 -CL7 ND C1D single 1.455 0.020 1.455 0.020 -CL7 C4D C3D double 1.390 0.020 1.390 0.020 -CL7 CMB C2B single 1.506 0.020 1.506 0.020 -CL7 C2B C3B single 1.490 0.020 1.490 0.020 -CL7 CAB C3B single 1.483 0.020 1.483 0.020 -CL7 C3B C4B double 1.490 0.020 1.490 0.020 -CL7 OBB CAB double 1.220 0.020 1.220 0.020 -CL7 C4B CHC single 1.483 0.020 1.483 0.020 -CL7 CHC C1C double 1.483 0.020 1.483 0.020 -CL7 C1C NC single 1.455 0.020 1.455 0.020 -CL7 C1C C2C single 1.490 0.020 1.490 0.020 -CL7 NC C4C single 1.455 0.020 1.455 0.020 -CL7 CMC C2C single 1.506 0.020 1.506 0.020 -CL7 C2C C3C double 1.490 0.020 1.490 0.020 -CL7 CAC C3C single 1.510 0.020 1.510 0.020 -CL7 C3C C4C single 1.490 0.020 1.490 0.020 -CL7 CBC CAC single 1.513 0.020 1.513 0.020 -CL7 C4C CHD double 1.483 0.020 1.483 0.020 -CL7 CHD C1D single 1.483 0.020 1.483 0.020 -CL7 C1D C2D double 1.490 0.020 1.490 0.020 -CL7 CMD C2D single 1.506 0.020 1.506 0.020 -CL7 C2D C3D single 1.490 0.020 1.490 0.020 -CL7 C3D CAD single 1.490 0.020 1.490 0.020 -CL7 CAD OBD double 1.285 0.020 1.285 0.020 -CL7 HAB CAB single 1.082 0.013 0.975 0.010 -CL7 HBA1 CBA single 1.089 0.010 0.989 0.005 -CL7 HBA2 CBA single 1.089 0.010 0.989 0.005 -CL7 H11C C1 single 1.089 0.010 0.989 0.005 -CL7 H12C C1 single 1.089 0.010 0.989 0.005 -CL7 H2 C2 single 1.082 0.013 0.975 0.010 -CL7 H51C C5 single 1.089 0.010 0.989 0.005 -CL7 H52C C5 single 1.089 0.010 0.989 0.005 -CL7 H41C C4 single 1.089 0.010 0.989 0.005 -CL7 H42C C4 single 1.089 0.010 0.989 0.005 -CL7 H43C C4 single 1.089 0.010 0.989 0.005 -CL7 H61C C6 single 1.089 0.010 0.989 0.005 -CL7 H62C C6 single 1.089 0.010 0.989 0.005 -CL7 H71C C7 single 1.089 0.010 0.989 0.005 -CL7 H72C C7 single 1.089 0.010 0.989 0.005 -CL7 H8 C8 single 1.089 0.010 0.989 0.005 -CL7 H101 C10 single 1.089 0.010 0.989 0.005 -CL7 H102 C10 single 1.089 0.010 0.989 0.005 -CL7 H91C C9 single 1.089 0.010 0.989 0.005 -CL7 H92C C9 single 1.089 0.010 0.989 0.005 -CL7 H93C C9 single 1.089 0.010 0.989 0.005 -CL7 H111 C11 single 1.089 0.010 0.989 0.005 -CL7 H112 C11 single 1.089 0.010 0.989 0.005 -CL7 H121 C12 single 1.089 0.010 0.989 0.005 -CL7 H122 C12 single 1.089 0.010 0.989 0.005 -CL7 H13 C13 single 1.089 0.010 0.989 0.005 -CL7 H151 C15 single 1.089 0.010 0.989 0.005 -CL7 H152 C15 single 1.089 0.010 0.989 0.005 -CL7 H141 C14 single 1.089 0.010 0.989 0.005 -CL7 H142 C14 single 1.089 0.010 0.989 0.005 -CL7 H143 C14 single 1.089 0.010 0.989 0.005 -CL7 H161 C16 single 1.089 0.010 0.989 0.005 -CL7 H162 C16 single 1.089 0.010 0.989 0.005 -CL7 H171 C17 single 1.089 0.010 0.989 0.005 -CL7 H172 C17 single 1.089 0.010 0.989 0.005 -CL7 H18 C18 single 1.089 0.010 0.989 0.005 -CL7 H191 C19 single 1.089 0.010 0.989 0.005 -CL7 H192 C19 single 1.089 0.010 0.989 0.005 -CL7 H193 C19 single 1.089 0.010 0.989 0.005 -CL7 H201 C20 single 1.089 0.010 0.989 0.005 -CL7 H202 C20 single 1.089 0.010 0.989 0.005 -CL7 H203 C20 single 1.089 0.010 0.989 0.005 -CL7 HAA1 CAA single 1.089 0.010 0.989 0.005 -CL7 HAA2 CAA single 1.089 0.010 0.989 0.005 -CL7 H2A C2A single 1.089 0.010 0.989 0.005 -CL7 H3A C3A single 1.089 0.010 0.989 0.005 -CL7 HBD CBD single 1.089 0.010 0.989 0.005 -CL7 HED1 CED single 1.089 0.010 0.989 0.005 -CL7 HED2 CED single 1.089 0.010 0.989 0.005 -CL7 HED3 CED single 1.089 0.010 0.989 0.005 -CL7 HMA1 CMA single 1.089 0.010 0.989 0.005 -CL7 HMA2 CMA single 1.089 0.010 0.989 0.005 -CL7 HMA3 CMA single 1.089 0.010 0.989 0.005 -CL7 HHB CHB single 1.082 0.013 0.975 0.010 -CL7 HMB1 CMB single 1.089 0.010 0.989 0.005 -CL7 HMB2 CMB single 1.089 0.010 0.989 0.005 -CL7 HMB3 CMB single 1.089 0.010 0.989 0.005 -CL7 HHC CHC single 1.082 0.013 0.975 0.010 -CL7 HMC1 CMC single 1.089 0.010 0.989 0.005 -CL7 HMC2 CMC single 1.089 0.010 0.989 0.005 -CL7 HMC3 CMC single 1.089 0.010 0.989 0.005 -CL7 HAC1 CAC single 1.089 0.010 0.989 0.005 -CL7 HAC2 CAC single 1.089 0.010 0.989 0.005 -CL7 HBC1 CBC single 1.089 0.010 0.989 0.005 -CL7 HBC2 CBC single 1.089 0.010 0.989 0.005 -CL7 HBC3 CBC single 1.089 0.010 0.989 0.005 -CL7 HHD CHD single 1.082 0.013 0.975 0.010 -CL7 HMD1 CMD single 1.089 0.010 0.989 0.005 -CL7 HMD2 CMD single 1.089 0.010 0.989 0.005 -CL7 HMD3 CMD single 1.089 0.010 0.989 0.005 +CL7 NA MG SING n 2.09 0.04 2.09 0.04 +CL7 NB MG SING n 2.09 0.04 2.09 0.04 +CL7 MG ND SING n 2.09 0.04 2.09 0.04 +CL7 MG NC SING n 2.09 0.04 2.09 0.04 +CL7 O1A CGA DOUBLE n 1.205 0.0181 1.205 0.0181 +CL7 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +CL7 CGA CBA SINGLE n 1.498 0.0167 1.498 0.0167 +CL7 O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +CL7 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +CL7 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +CL7 C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +CL7 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +CL7 C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +CL7 C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +CL7 C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +CL7 C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +CL7 C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +CL7 C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +CL7 C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +CL7 C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +CL7 C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +CL7 C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +CL7 C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +CL7 C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +CL7 C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +CL7 C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +CL7 C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +CL7 CBA CAA SINGLE n 1.526 0.0118 1.526 0.0118 +CL7 CAA C2A SINGLE n 1.530 0.0133 1.530 0.0133 +CL7 C2A C1A SINGLE n 1.510 0.0135 1.510 0.0135 +CL7 C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +CL7 C1A CHA DOUBLE n 1.381 0.0127 1.381 0.0127 +CL7 C1A NA SINGLE n 1.369 0.0152 1.369 0.0152 +CL7 CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +CL7 CHA C4D SINGLE n 1.461 0.0200 1.461 0.0200 +CL7 CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +CL7 CBD CAD SINGLE n 1.579 0.0100 1.579 0.0100 +CL7 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +CL7 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +CL7 O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +CL7 C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +CL7 C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +CL7 C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +CL7 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +CL7 CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +CL7 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +CL7 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +CL7 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CL7 ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +CL7 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +CL7 C4D C3D DOUBLE y 1.395 0.0200 1.395 0.0200 +CL7 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CL7 C2B C3B SINGLE y 1.413 0.0200 1.413 0.0200 +CL7 C3B CAB SINGLE n 1.443 0.0123 1.443 0.0123 +CL7 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +CL7 CAB OBB DOUBLE n 1.213 0.0100 1.213 0.0100 +CL7 C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +CL7 CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +CL7 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +CL7 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +CL7 NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +CL7 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +CL7 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +CL7 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +CL7 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +CL7 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CL7 C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +CL7 CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +CL7 C1D C2D DOUBLE y 1.403 0.0200 1.403 0.0200 +CL7 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +CL7 C2D C3D SINGLE y 1.421 0.0200 1.421 0.0200 +CL7 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +CL7 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +CL7 C1 H11C SINGLE n 1.092 0.0100 0.982 0.0200 +CL7 C1 H12C SINGLE n 1.092 0.0100 0.982 0.0200 +CL7 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +CL7 C5 H51C SINGLE n 1.092 0.0100 0.977 0.0121 +CL7 C5 H52C SINGLE n 1.092 0.0100 0.977 0.0121 +CL7 C6 H61C SINGLE n 1.092 0.0100 0.982 0.0161 +CL7 C6 H62C SINGLE n 1.092 0.0100 0.982 0.0161 +CL7 C7 H71C SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C7 H72C SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C8 H8 SINGLE n 1.092 0.0100 0.994 0.0103 +CL7 C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C11 H111 SINGLE n 1.092 0.0100 0.982 0.0163 +CL7 C11 H112 SINGLE n 1.092 0.0100 0.982 0.0163 +CL7 C12 H121 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C12 H122 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C13 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +CL7 C15 H151 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C15 H152 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +CL7 C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +CL7 C17 H171 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C17 H172 SINGLE n 1.092 0.0100 0.982 0.0111 +CL7 C18 H18 SINGLE n 1.092 0.0100 0.992 0.0164 +CL7 C19 H191 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C19 H192 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C19 H193 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C20 H201 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C20 H202 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C20 H203 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C14 H141 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C14 H142 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C14 H143 SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C9 H91C SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C9 H92C SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C9 H93C SINGLE n 1.092 0.0100 0.972 0.0156 +CL7 C4 H41C SINGLE n 1.092 0.0100 0.969 0.0191 +CL7 C4 H42C SINGLE n 1.092 0.0100 0.969 0.0191 +CL7 C4 H43C SINGLE n 1.092 0.0100 0.969 0.0191 +CL7 CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +CL7 CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +CL7 CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +CL7 CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +CL7 C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +CL7 CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +CL7 CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +CL7 CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +CL7 CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +CL7 C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +CL7 CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +CL7 CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +CL7 CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +CL7 CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +CL7 CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CAB HAB SINGLE n 1.085 0.0150 0.944 0.0188 +CL7 CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +CL7 CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +CL7 CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +CL7 CAC HAC2 SINGLE n 1.092 0.0100 0.985 0.0107 +CL7 CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +CL7 CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +CL7 CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +CL7 CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +CL7 CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +CL7 CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +CL7 CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 loop_ _chem_comp_angle.comp_id @@ -466,278 +608,270 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CL7 OBD CAD CBD 108.000 3.000 -CL7 OBD CAD C3D 108.000 3.000 -CL7 CBD CAD C3D 108.000 3.000 -CL7 CAD CBD HBD 109.470 3.000 -CL7 CAD CBD CGD 109.500 3.000 -CL7 CAD CBD CHA 109.500 3.000 -CL7 HBD CBD CGD 108.810 3.000 -CL7 HBD CBD CHA 109.470 3.000 -CL7 CGD CBD CHA 109.500 3.000 -CL7 CBD CGD O1D 120.500 3.000 -CL7 CBD CGD O2D 120.000 3.000 -CL7 O1D CGD O2D 119.000 3.000 -CL7 CGD O2D CED 120.000 3.000 -CL7 O2D CED HED3 109.470 3.000 -CL7 O2D CED HED2 109.470 3.000 -CL7 O2D CED HED1 109.470 3.000 -CL7 HED3 CED HED2 109.470 3.000 -CL7 HED3 CED HED1 109.470 3.000 -CL7 HED2 CED HED1 109.470 3.000 -CL7 CAD C3D C4D 108.000 3.000 -CL7 CAD C3D C2D 108.000 3.000 -CL7 C4D C3D C2D 108.000 3.000 -CL7 C3D C4D CHA 108.000 3.000 -CL7 C3D C4D ND 108.000 3.000 -CL7 CHA C4D ND 108.000 3.000 -CL7 C4D CHA C1A 108.000 3.000 -CL7 C4D CHA CBD 108.000 3.000 -CL7 C1A CHA CBD 108.000 3.000 -CL7 C3D C2D CMD 108.000 3.000 -CL7 C3D C2D C1D 108.000 3.000 -CL7 CMD C2D C1D 126.000 3.000 -CL7 C2D CMD HMD3 109.470 3.000 -CL7 C2D CMD HMD2 109.470 3.000 -CL7 C2D CMD HMD1 109.470 3.000 -CL7 HMD3 CMD HMD2 109.470 3.000 -CL7 HMD3 CMD HMD1 109.470 3.000 -CL7 HMD2 CMD HMD1 109.470 3.000 -CL7 C2D C1D ND 108.000 3.000 -CL7 C2D C1D CHD 117.000 3.000 -CL7 ND C1D CHD 108.000 3.000 -CL7 C1D ND MG 109.500 3.000 -CL7 C1D ND C4D 109.500 3.000 -CL7 MG ND C4D 109.500 3.000 -CL7 C1D CHD HHD 120.000 3.000 -CL7 C1D CHD C4C 120.000 3.000 -CL7 HHD CHD C4C 120.000 3.000 -CL7 CHD C4C NC 108.000 3.000 -CL7 CHD C4C C3C 117.000 3.000 -CL7 NC C4C C3C 108.000 3.000 -CL7 C4C NC MG 109.500 3.000 -CL7 C4C NC C1C 109.500 3.000 -CL7 MG NC C1C 109.500 3.000 -CL7 NC MG NA 90.000 3.000 -CL7 NC MG NB 90.000 3.000 -CL7 NC MG ND 90.000 3.000 -CL7 NB MG ND 90.000 3.000 -CL7 NA MG NB 90.000 3.000 -CL7 NA MG ND 90.000 3.000 -CL7 MG NA C1A 109.500 3.000 -CL7 MG NA C4A 109.500 3.000 -CL7 C1A NA C4A 109.470 3.000 -CL7 NA C1A C2A 120.000 3.000 -CL7 NA C1A CHA 120.000 3.000 -CL7 C2A C1A CHA 120.000 3.000 -CL7 C4C C3C CAC 126.000 3.000 -CL7 C4C C3C C2C 108.000 3.000 -CL7 CAC C3C C2C 126.000 3.000 -CL7 C3C CAC HAC1 109.470 3.000 -CL7 C3C CAC HAC2 109.470 3.000 -CL7 C3C CAC CBC 109.470 3.000 -CL7 HAC1 CAC HAC2 107.900 3.000 -CL7 HAC1 CAC CBC 109.470 3.000 -CL7 HAC2 CAC CBC 109.470 3.000 -CL7 CAC CBC HBC3 109.470 3.000 -CL7 CAC CBC HBC2 109.470 3.000 -CL7 CAC CBC HBC1 109.470 3.000 -CL7 HBC3 CBC HBC2 109.470 3.000 -CL7 HBC3 CBC HBC1 109.470 3.000 -CL7 HBC2 CBC HBC1 109.470 3.000 -CL7 C3C C2C CMC 126.000 3.000 -CL7 C3C C2C C1C 108.000 3.000 -CL7 CMC C2C C1C 126.000 3.000 -CL7 C2C CMC HMC3 109.470 3.000 -CL7 C2C CMC HMC2 109.470 3.000 -CL7 C2C CMC HMC1 109.470 3.000 -CL7 HMC3 CMC HMC2 109.470 3.000 -CL7 HMC3 CMC HMC1 109.470 3.000 -CL7 HMC2 CMC HMC1 109.470 3.000 -CL7 C2C C1C CHC 117.000 3.000 -CL7 C2C C1C NC 108.000 3.000 -CL7 CHC C1C NC 108.000 3.000 -CL7 C1C CHC HHC 120.000 3.000 -CL7 C1C CHC C4B 120.000 3.000 -CL7 HHC CHC C4B 120.000 3.000 -CL7 CHC C4B NB 108.000 3.000 -CL7 CHC C4B C3B 117.000 3.000 -CL7 NB C4B C3B 108.000 3.000 -CL7 C4B NB C1B 109.500 3.000 -CL7 C4B NB MG 109.500 3.000 -CL7 C1B NB MG 109.500 3.000 -CL7 C4B C3B CAB 117.000 3.000 -CL7 C4B C3B C2B 108.000 3.000 -CL7 CAB C3B C2B 117.000 3.000 -CL7 C3B CAB HAB 120.000 3.000 -CL7 C3B CAB OBB 120.000 3.000 -CL7 HAB CAB OBB 123.000 3.000 -CL7 C3B C2B CMB 126.000 3.000 -CL7 C3B C2B C1B 108.000 3.000 -CL7 CMB C2B C1B 126.000 3.000 -CL7 C2B CMB HMB3 109.470 3.000 -CL7 C2B CMB HMB2 109.470 3.000 -CL7 C2B CMB HMB1 109.470 3.000 -CL7 HMB3 CMB HMB2 109.470 3.000 -CL7 HMB3 CMB HMB1 109.470 3.000 -CL7 HMB2 CMB HMB1 109.470 3.000 -CL7 C2B C1B CHB 117.000 3.000 -CL7 C2B C1B NB 108.000 3.000 -CL7 CHB C1B NB 108.000 3.000 -CL7 C1B CHB HHB 120.000 3.000 -CL7 C1B CHB C4A 120.000 3.000 -CL7 HHB CHB C4A 120.000 3.000 -CL7 CHB C4A C3A 120.000 3.000 -CL7 CHB C4A NA 120.000 3.000 -CL7 C3A C4A NA 120.000 3.000 -CL7 C4A C3A H3A 108.810 3.000 -CL7 C4A C3A CMA 109.470 3.000 -CL7 C4A C3A C2A 109.470 3.000 -CL7 H3A C3A CMA 108.340 3.000 -CL7 H3A C3A C2A 108.340 3.000 -CL7 CMA C3A C2A 111.000 3.000 -CL7 C3A CMA HMA3 109.470 3.000 -CL7 C3A CMA HMA2 109.470 3.000 -CL7 C3A CMA HMA1 109.470 3.000 -CL7 HMA3 CMA HMA2 109.470 3.000 -CL7 HMA3 CMA HMA1 109.470 3.000 -CL7 HMA2 CMA HMA1 109.470 3.000 -CL7 C3A C2A H2A 108.340 3.000 -CL7 C3A C2A CAA 111.000 3.000 -CL7 C3A C2A C1A 109.470 3.000 -CL7 H2A C2A CAA 108.340 3.000 -CL7 H2A C2A C1A 108.810 3.000 -CL7 CAA C2A C1A 109.470 3.000 -CL7 C2A CAA HAA1 109.470 3.000 -CL7 C2A CAA HAA2 109.470 3.000 -CL7 C2A CAA CBA 111.000 3.000 -CL7 HAA1 CAA HAA2 107.900 3.000 -CL7 HAA1 CAA CBA 109.470 3.000 -CL7 HAA2 CAA CBA 109.470 3.000 -CL7 CAA CBA HBA1 109.470 3.000 -CL7 CAA CBA HBA2 109.470 3.000 -CL7 CAA CBA CGA 109.470 3.000 -CL7 HBA1 CBA HBA2 107.900 3.000 -CL7 HBA1 CBA CGA 109.470 3.000 -CL7 HBA2 CBA CGA 109.470 3.000 -CL7 CBA CGA O1A 120.500 3.000 -CL7 CBA CGA O2A 120.000 3.000 -CL7 O1A CGA O2A 119.000 3.000 -CL7 CGA O2A C1 120.000 3.000 -CL7 O2A C1 H11C 109.470 3.000 -CL7 O2A C1 H12C 109.470 3.000 -CL7 O2A C1 C2 109.500 3.000 -CL7 H11C C1 H12C 107.900 3.000 -CL7 H11C C1 C2 109.470 3.000 -CL7 H12C C1 C2 109.470 3.000 -CL7 C1 C2 H2 120.000 3.000 -CL7 C1 C2 C3 120.500 3.000 -CL7 H2 C2 C3 120.000 3.000 -CL7 C2 C3 C4 120.000 3.000 -CL7 C2 C3 C5 120.000 3.000 -CL7 C4 C3 C5 120.000 3.000 -CL7 C3 C4 H43C 109.470 3.000 -CL7 C3 C4 H42C 109.470 3.000 -CL7 C3 C4 H41C 109.470 3.000 -CL7 H43C C4 H42C 109.470 3.000 -CL7 H43C C4 H41C 109.470 3.000 -CL7 H42C C4 H41C 109.470 3.000 -CL7 C3 C5 H51C 109.470 3.000 -CL7 C3 C5 H52C 109.470 3.000 -CL7 C3 C5 C6 109.470 3.000 -CL7 H51C C5 H52C 107.900 3.000 -CL7 H51C C5 C6 109.470 3.000 -CL7 H52C C5 C6 109.470 3.000 -CL7 C5 C6 H61C 109.470 3.000 -CL7 C5 C6 H62C 109.470 3.000 -CL7 C5 C6 C7 111.000 3.000 -CL7 H61C C6 H62C 107.900 3.000 -CL7 H61C C6 C7 109.470 3.000 -CL7 H62C C6 C7 109.470 3.000 -CL7 C6 C7 H71C 109.470 3.000 -CL7 C6 C7 H72C 109.470 3.000 -CL7 C6 C7 C8 111.000 3.000 -CL7 H71C C7 H72C 107.900 3.000 -CL7 H71C C7 C8 109.470 3.000 -CL7 H72C C7 C8 109.470 3.000 -CL7 C7 C8 H8 108.340 3.000 -CL7 C7 C8 C9 111.000 3.000 -CL7 C7 C8 C10 109.470 3.000 -CL7 H8 C8 C9 108.340 3.000 -CL7 H8 C8 C10 108.340 3.000 -CL7 C9 C8 C10 111.000 3.000 -CL7 C8 C9 H93C 109.470 3.000 -CL7 C8 C9 H92C 109.470 3.000 -CL7 C8 C9 H91C 109.470 3.000 -CL7 H93C C9 H92C 109.470 3.000 -CL7 H93C C9 H91C 109.470 3.000 -CL7 H92C C9 H91C 109.470 3.000 -CL7 C8 C10 H101 109.470 3.000 -CL7 C8 C10 H102 109.470 3.000 -CL7 C8 C10 C11 111.000 3.000 -CL7 H101 C10 H102 107.900 3.000 -CL7 H101 C10 C11 109.470 3.000 -CL7 H102 C10 C11 109.470 3.000 -CL7 C10 C11 H111 109.470 3.000 -CL7 C10 C11 H112 109.470 3.000 -CL7 C10 C11 C12 111.000 3.000 -CL7 H111 C11 H112 107.900 3.000 -CL7 H111 C11 C12 109.470 3.000 -CL7 H112 C11 C12 109.470 3.000 -CL7 C11 C12 H121 109.470 3.000 -CL7 C11 C12 H122 109.470 3.000 -CL7 C11 C12 C13 111.000 3.000 -CL7 H121 C12 H122 107.900 3.000 -CL7 H121 C12 C13 109.470 3.000 -CL7 H122 C12 C13 109.470 3.000 -CL7 C12 C13 H13 108.340 3.000 -CL7 C12 C13 C14 111.000 3.000 -CL7 C12 C13 C15 109.470 3.000 -CL7 H13 C13 C14 108.340 3.000 -CL7 H13 C13 C15 108.340 3.000 -CL7 C14 C13 C15 111.000 3.000 -CL7 C13 C14 H143 109.470 3.000 -CL7 C13 C14 H142 109.470 3.000 -CL7 C13 C14 H141 109.470 3.000 -CL7 H143 C14 H142 109.470 3.000 -CL7 H143 C14 H141 109.470 3.000 -CL7 H142 C14 H141 109.470 3.000 -CL7 C13 C15 H151 109.470 3.000 -CL7 C13 C15 H152 109.470 3.000 -CL7 C13 C15 C16 111.000 3.000 -CL7 H151 C15 H152 107.900 3.000 -CL7 H151 C15 C16 109.470 3.000 -CL7 H152 C15 C16 109.470 3.000 -CL7 C15 C16 H161 109.470 3.000 -CL7 C15 C16 H162 109.470 3.000 -CL7 C15 C16 C17 111.000 3.000 -CL7 H161 C16 H162 107.900 3.000 -CL7 H161 C16 C17 109.470 3.000 -CL7 H162 C16 C17 109.470 3.000 -CL7 C16 C17 H171 109.470 3.000 -CL7 C16 C17 H172 109.470 3.000 -CL7 C16 C17 C18 111.000 3.000 -CL7 H171 C17 H172 107.900 3.000 -CL7 H171 C17 C18 109.470 3.000 -CL7 H172 C17 C18 109.470 3.000 -CL7 C17 C18 H18 108.340 3.000 -CL7 C17 C18 C20 111.000 3.000 -CL7 C17 C18 C19 111.000 3.000 -CL7 H18 C18 C20 108.340 3.000 -CL7 H18 C18 C19 108.340 3.000 -CL7 C20 C18 C19 111.000 3.000 -CL7 C18 C20 H203 109.470 3.000 -CL7 C18 C20 H202 109.470 3.000 -CL7 C18 C20 H201 109.470 3.000 -CL7 H203 C20 H202 109.470 3.000 -CL7 H203 C20 H201 109.470 3.000 -CL7 H202 C20 H201 109.470 3.000 -CL7 C18 C19 H193 109.470 3.000 -CL7 C18 C19 H192 109.470 3.000 -CL7 C18 C19 H191 109.470 3.000 -CL7 H193 C19 H192 109.470 3.000 -CL7 H193 C19 H191 109.470 3.000 -CL7 H192 C19 H191 109.470 3.000 +CL7 O1A CGA O2A 123.012 1.56 +CL7 O1A CGA CBA 125.336 1.50 +CL7 O2A CGA CBA 111.652 1.50 +CL7 CGA O2A C1 116.186 3.00 +CL7 O2A C1 C2 109.743 3.00 +CL7 O2A C1 H11C 109.337 1.50 +CL7 O2A C1 H12C 109.337 1.50 +CL7 C2 C1 H11C 109.744 1.70 +CL7 C2 C1 H12C 109.744 1.70 +CL7 H11C C1 H12C 108.530 1.50 +CL7 C1 C2 C3 126.687 1.50 +CL7 C1 C2 H2 116.859 3.00 +CL7 C3 C2 H2 116.454 1.50 +CL7 C2 C3 C5 121.464 3.00 +CL7 C2 C3 C4 123.136 3.00 +CL7 C5 C3 C4 115.400 1.50 +CL7 C3 C5 C6 113.665 2.18 +CL7 C3 C5 H51C 108.787 1.50 +CL7 C3 C5 H52C 108.787 1.50 +CL7 C6 C5 H51C 108.443 1.50 +CL7 C6 C5 H52C 108.443 1.50 +CL7 H51C C5 H52C 107.670 1.50 +CL7 C5 C6 C7 113.945 2.56 +CL7 C5 C6 H61C 108.455 2.25 +CL7 C5 C6 H62C 108.455 2.25 +CL7 C7 C6 H61C 108.686 1.50 +CL7 C7 C6 H62C 108.686 1.50 +CL7 H61C C6 H62C 107.566 1.82 +CL7 C6 C7 C8 113.555 1.50 +CL7 C6 C7 H71C 108.411 1.50 +CL7 C6 C7 H72C 108.411 1.50 +CL7 C8 C7 H71C 108.535 1.50 +CL7 C8 C7 H72C 108.535 1.50 +CL7 H71C C7 H72C 107.516 1.50 +CL7 C7 C8 C10 112.181 3.00 +CL7 C7 C8 C9 111.582 1.50 +CL7 C7 C8 H8 106.964 2.50 +CL7 C10 C8 C9 111.582 1.50 +CL7 C10 C8 H8 106.964 2.50 +CL7 C9 C8 H8 108.047 1.59 +CL7 C8 C10 C11 113.555 1.50 +CL7 C8 C10 H101 108.535 1.50 +CL7 C8 C10 H102 108.535 1.50 +CL7 C11 C10 H101 108.411 1.50 +CL7 C11 C10 H102 108.411 1.50 +CL7 H101 C10 H102 107.516 1.50 +CL7 C10 C11 C12 114.412 3.00 +CL7 C10 C11 H111 108.686 1.50 +CL7 C10 C11 H112 108.686 1.50 +CL7 C12 C11 H111 108.686 1.50 +CL7 C12 C11 H112 108.686 1.50 +CL7 H111 C11 H112 107.566 1.82 +CL7 C11 C12 C13 113.555 1.50 +CL7 C11 C12 H121 108.411 1.50 +CL7 C11 C12 H122 108.411 1.50 +CL7 C13 C12 H121 108.535 1.50 +CL7 C13 C12 H122 108.535 1.50 +CL7 H121 C12 H122 107.516 1.50 +CL7 C12 C13 C15 112.181 3.00 +CL7 C12 C13 C14 111.582 1.50 +CL7 C12 C13 H13 106.964 2.50 +CL7 C15 C13 C14 111.582 1.50 +CL7 C15 C13 H13 106.964 2.50 +CL7 C14 C13 H13 108.047 1.59 +CL7 C13 C15 C16 113.555 1.50 +CL7 C13 C15 H151 108.535 1.50 +CL7 C13 C15 H152 108.535 1.50 +CL7 C16 C15 H151 108.411 1.50 +CL7 C16 C15 H152 108.411 1.50 +CL7 H151 C15 H152 107.516 1.50 +CL7 C15 C16 C17 114.412 3.00 +CL7 C15 C16 H161 108.686 1.50 +CL7 C15 C16 H162 108.686 1.50 +CL7 C17 C16 H161 108.686 1.50 +CL7 C17 C16 H162 108.686 1.50 +CL7 H161 C16 H162 107.566 1.82 +CL7 C16 C17 C18 115.401 1.50 +CL7 C16 C17 H171 108.411 1.50 +CL7 C16 C17 H172 108.411 1.50 +CL7 C18 C17 H171 108.450 1.50 +CL7 C18 C17 H172 108.450 1.50 +CL7 H171 C17 H172 107.516 1.50 +CL7 C17 C18 C19 111.499 3.00 +CL7 C17 C18 C20 111.499 3.00 +CL7 C17 C18 H18 107.743 1.50 +CL7 C19 C18 C20 110.647 1.82 +CL7 C19 C18 H18 107.962 1.81 +CL7 C20 C18 H18 107.962 1.81 +CL7 C18 C19 H191 109.527 1.50 +CL7 C18 C19 H192 109.527 1.50 +CL7 C18 C19 H193 109.527 1.50 +CL7 H191 C19 H192 109.390 1.50 +CL7 H191 C19 H193 109.390 1.50 +CL7 H192 C19 H193 109.390 1.50 +CL7 C18 C20 H201 109.527 1.50 +CL7 C18 C20 H202 109.527 1.50 +CL7 C18 C20 H203 109.527 1.50 +CL7 H201 C20 H202 109.390 1.50 +CL7 H201 C20 H203 109.390 1.50 +CL7 H202 C20 H203 109.390 1.50 +CL7 C13 C14 H141 109.709 1.50 +CL7 C13 C14 H142 109.709 1.50 +CL7 C13 C14 H143 109.709 1.50 +CL7 H141 C14 H142 109.390 1.50 +CL7 H141 C14 H143 109.390 1.50 +CL7 H142 C14 H143 109.390 1.50 +CL7 C8 C9 H91C 109.709 1.50 +CL7 C8 C9 H92C 109.709 1.50 +CL7 C8 C9 H93C 109.709 1.50 +CL7 H91C C9 H92C 109.390 1.50 +CL7 H91C C9 H93C 109.390 1.50 +CL7 H92C C9 H93C 109.390 1.50 +CL7 C3 C4 H41C 109.593 1.50 +CL7 C3 C4 H42C 109.593 1.50 +CL7 C3 C4 H43C 109.593 1.50 +CL7 H41C C4 H42C 109.310 2.16 +CL7 H41C C4 H43C 109.310 2.16 +CL7 H42C C4 H43C 109.310 2.16 +CL7 CGA CBA CAA 112.753 3.00 +CL7 CGA CBA HBA1 108.908 1.50 +CL7 CGA CBA HBA2 108.908 1.50 +CL7 CAA CBA HBA1 108.907 1.50 +CL7 CAA CBA HBA2 108.907 1.50 +CL7 HBA1 CBA HBA2 107.539 1.50 +CL7 CBA CAA C2A 114.776 1.50 +CL7 CBA CAA HAA1 108.901 1.50 +CL7 CBA CAA HAA2 108.901 1.50 +CL7 C2A CAA HAA1 108.647 1.50 +CL7 C2A CAA HAA2 108.647 1.50 +CL7 HAA1 CAA HAA2 107.711 1.50 +CL7 CAA C2A C1A 112.476 3.00 +CL7 CAA C2A C3A 112.326 3.00 +CL7 CAA C2A H2A 108.352 2.14 +CL7 C1A C2A C3A 101.706 1.50 +CL7 C1A C2A H2A 110.823 3.00 +CL7 C3A C2A H2A 110.493 3.00 +CL7 C2A C1A CHA 125.976 1.50 +CL7 C2A C1A NA 113.172 1.50 +CL7 CHA C1A NA 120.852 1.50 +CL7 C1A CHA CBD 126.054 1.50 +CL7 C1A CHA C4D 128.223 3.00 +CL7 CBD CHA C4D 105.724 1.50 +CL7 CHA CBD CGD 112.379 1.50 +CL7 CHA CBD CAD 104.366 1.50 +CL7 CHA CBD HBD 109.659 1.50 +CL7 CGD CBD CAD 108.936 3.00 +CL7 CGD CBD HBD 108.997 2.84 +CL7 CAD CBD HBD 112.478 3.00 +CL7 CBD CGD O2D 112.094 1.50 +CL7 CBD CGD O1D 124.250 1.50 +CL7 O2D CGD O1D 123.655 1.75 +CL7 CGD O2D CED 116.110 1.50 +CL7 O2D CED HED1 109.385 1.50 +CL7 O2D CED HED2 109.385 1.50 +CL7 O2D CED HED3 109.385 1.50 +CL7 HED1 CED HED2 109.526 2.98 +CL7 HED1 CED HED3 109.526 2.98 +CL7 HED2 CED HED3 109.526 2.98 +CL7 C2A C3A CMA 112.414 1.50 +CL7 C2A C3A C4A 101.953 1.50 +CL7 C2A C3A H3A 110.907 3.00 +CL7 CMA C3A C4A 112.951 1.50 +CL7 CMA C3A H3A 106.927 3.00 +CL7 C4A C3A H3A 110.632 3.00 +CL7 C3A CMA HMA1 109.886 1.50 +CL7 C3A CMA HMA2 109.886 1.50 +CL7 C3A CMA HMA3 109.886 1.50 +CL7 HMA1 CMA HMA2 109.374 2.18 +CL7 HMA1 CMA HMA3 109.374 2.18 +CL7 HMA2 CMA HMA3 109.374 2.18 +CL7 C3A C4A NA 113.574 1.50 +CL7 C3A C4A CHB 122.183 2.05 +CL7 NA C4A CHB 124.242 1.50 +CL7 C1A NA C4A 108.091 1.50 +CL7 C4A CHB C1B 126.280 3.00 +CL7 C4A CHB HHB 116.721 1.50 +CL7 C1B CHB HHB 116.999 3.00 +CL7 CHB C1B NB 122.477 3.00 +CL7 CHB C1B C2B 128.232 3.00 +CL7 NB C1B C2B 109.291 1.50 +CL7 C1B NB C4B 105.796 3.00 +CL7 C4D ND C1D 106.332 3.00 +CL7 CHA C4D ND 138.344 3.00 +CL7 CHA C4D C3D 112.932 3.00 +CL7 ND C4D C3D 108.723 3.00 +CL7 C1B C2B CMB 126.778 1.50 +CL7 C1B C2B C3B 108.186 3.00 +CL7 CMB C2B C3B 125.036 3.00 +CL7 C2B CMB HMB1 109.572 1.50 +CL7 C2B CMB HMB2 109.572 1.50 +CL7 C2B CMB HMB3 109.572 1.50 +CL7 HMB1 CMB HMB2 109.322 1.87 +CL7 HMB1 CMB HMB3 109.322 1.87 +CL7 HMB2 CMB HMB3 109.322 1.87 +CL7 C2B C3B CAB 124.148 3.00 +CL7 C2B C3B C4B 107.432 3.00 +CL7 CAB C3B C4B 128.419 3.00 +CL7 C3B CAB OBB 125.241 2.01 +CL7 C3B CAB HAB 117.196 1.50 +CL7 OBB CAB HAB 117.560 1.50 +CL7 NB C4B C3B 109.294 2.29 +CL7 NB C4B CHC 121.757 3.00 +CL7 C3B C4B CHC 128.949 3.00 +CL7 C4B CHC C1C 124.237 3.00 +CL7 C4B CHC HHC 117.882 3.00 +CL7 C1C CHC HHC 117.882 3.00 +CL7 CHC C1C NC 122.751 3.00 +CL7 CHC C1C C2C 128.506 3.00 +CL7 NC C1C C2C 108.743 1.50 +CL7 C1C NC C4C 105.249 3.00 +CL7 C1C C2C CMC 126.624 1.50 +CL7 C1C C2C C3C 108.632 3.00 +CL7 CMC C2C C3C 124.744 3.00 +CL7 C2C CMC HMC1 109.572 1.50 +CL7 C2C CMC HMC2 109.572 1.50 +CL7 C2C CMC HMC3 109.572 1.50 +CL7 HMC1 CMC HMC2 109.322 1.87 +CL7 HMC1 CMC HMC3 109.322 1.87 +CL7 HMC2 CMC HMC3 109.322 1.87 +CL7 C2C C3C CAC 125.891 1.50 +CL7 C2C C3C C4C 108.632 3.00 +CL7 CAC C3C C4C 125.476 3.00 +CL7 C3C CAC CBC 112.705 1.50 +CL7 C3C CAC HAC1 109.068 1.50 +CL7 C3C CAC HAC2 109.068 1.50 +CL7 CBC CAC HAC1 108.996 1.50 +CL7 CBC CAC HAC2 108.996 1.50 +CL7 HAC1 CAC HAC2 107.849 1.50 +CL7 CAC CBC HBC1 109.532 1.50 +CL7 CAC CBC HBC2 109.532 1.50 +CL7 CAC CBC HBC3 109.532 1.50 +CL7 HBC1 CBC HBC2 109.323 2.47 +CL7 HBC1 CBC HBC3 109.323 2.47 +CL7 HBC2 CBC HBC3 109.323 2.47 +CL7 NC C4C C3C 108.743 1.50 +CL7 NC C4C CHD 122.751 3.00 +CL7 C3C C4C CHD 128.506 3.00 +CL7 C4C CHD C1D 124.237 3.00 +CL7 C4C CHD HHD 117.882 3.00 +CL7 C1D CHD HHD 117.882 3.00 +CL7 ND C1D CHD 122.578 3.00 +CL7 ND C1D C2D 109.090 1.50 +CL7 CHD C1D C2D 128.332 3.00 +CL7 C1D C2D CMD 126.278 3.00 +CL7 C1D C2D C3D 107.688 3.00 +CL7 CMD C2D C3D 126.034 2.54 +CL7 C2D CMD HMD1 109.553 1.50 +CL7 C2D CMD HMD2 109.553 1.50 +CL7 C2D CMD HMD3 109.553 1.50 +CL7 HMD1 CMD HMD2 109.464 1.50 +CL7 HMD1 CMD HMD3 109.464 1.50 +CL7 HMD2 CMD HMD3 109.464 1.50 +CL7 C4D C3D C2D 108.166 3.00 +CL7 C4D C3D CAD 108.596 3.00 +CL7 C2D C3D CAD 143.238 2.44 +CL7 CBD CAD C3D 106.575 1.50 +CL7 CBD CAD OBD 122.928 1.50 +CL7 C3D CAD OBD 130.496 1.50 +CL7 NB MG NA 90.0 5.0 +CL7 NB MG ND 180.0 5.0 +CL7 NB MG NC 90.0 5.0 +CL7 NA MG ND 90.0 5.0 +CL7 NA MG NC 180.0 5.0 +CL7 ND MG NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -749,75 +883,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CL7 var_1 OBD CAD CBD CGD -57.152 20.000 1 -CL7 var_2 CAD CBD CGD O2D 63.212 20.000 3 -CL7 var_3 CBD CGD O2D CED 179.958 20.000 1 -CL7 var_4 CGD O2D CED HED1 -59.050 20.000 1 -CL7 CONST_1 OBD CAD C3D C2D -22.362 0.000 0 -CL7 CONST_2 CAD C3D C4D CHA 17.847 0.000 0 -CL7 CONST_3 C3D C4D CHA C1A 164.225 0.000 0 -CL7 CONST_4 C4D CHA CBD CAD 5.887 0.000 0 -CL7 CONST_5 CAD C3D C2D C1D -165.019 0.000 0 -CL7 var_5 C3D C2D CMD HMD1 -89.968 20.000 1 -CL7 CONST_6 C3D C2D C1D CHD 180.000 0.000 0 -CL7 CONST_7 C2D C1D ND MG 0.000 0.000 0 -CL7 CONST_8 C1D ND C4D C3D -22.950 0.000 0 -CL7 var_6 C2D C1D CHD C4C -158.471 20.000 1 -CL7 var_7 C1D CHD C4C C3C -176.956 20.000 1 -CL7 var_8 CHD C4C NC MG 15.679 20.000 1 -CL7 var_9 C4C NC MG NA 102.450 20.000 1 -CL7 var_10 NC MG ND C1D -3.792 20.000 1 -CL7 var_11 NC MG NA C1A -97.565 20.000 1 -CL7 var_12 MG NA C1A C2A 169.080 20.000 1 -CL7 var_13 NA C1A CHA C4D 15.744 20.000 1 -CL7 CONST_9 CHD C4C C3C C2C 180.000 0.000 0 -CL7 var_14 C4C C3C CAC CBC -85.009 20.000 2 -CL7 var_15 C3C CAC CBC HBC1 -59.961 20.000 3 -CL7 CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -CL7 var_16 C3C C2C CMC HMC1 -90.034 20.000 1 -CL7 CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -CL7 CONST_12 C2C C1C NC C4C -34.788 0.000 0 -CL7 var_17 C2C C1C CHC C4B 177.377 20.000 1 -CL7 var_18 C1C CHC C4B C3B 176.506 20.000 1 -CL7 CONST_13 CHC C4B NB C1B 138.484 0.000 0 -CL7 var_19 C4B NB MG NC 11.005 20.000 1 -CL7 CONST_14 CHC C4B C3B C2B 180.000 0.000 0 -CL7 var_20 C4B C3B CAB OBB 179.882 20.000 1 -CL7 CONST_15 C4B C3B C2B C1B 0.000 0.000 0 -CL7 var_21 C3B C2B CMB HMB1 -90.038 20.000 1 -CL7 CONST_16 C3B C2B C1B CHB 180.000 0.000 0 -CL7 CONST_17 C2B C1B NB C4B 31.107 0.000 0 -CL7 var_22 C2B C1B CHB C4A -177.977 20.000 1 -CL7 var_23 C1B CHB C4A C3A 177.425 20.000 1 -CL7 var_24 CHB C4A NA MG 22.889 20.000 1 -CL7 var_25 CHB C4A C3A C2A 151.049 20.000 3 -CL7 var_26 C4A C3A CMA HMA1 175.088 20.000 3 -CL7 var_27 C4A C3A C2A CAA 118.190 20.000 3 -CL7 var_28 C3A C2A C1A NA 17.106 20.000 3 -CL7 var_29 C3A C2A CAA CBA 69.966 20.000 3 -CL7 var_30 C2A CAA CBA CGA -179.983 20.000 3 -CL7 var_31 CAA CBA CGA O2A 179.709 20.000 3 -CL7 var_32 CBA CGA O2A C1 -179.759 20.000 1 -CL7 var_33 CGA O2A C1 C2 179.992 20.000 1 -CL7 var_34 O2A C1 C2 C3 -135.397 20.000 1 -CL7 CONST_18 C1 C2 C3 C5 174.319 0.000 0 -CL7 var_35 C2 C3 C4 H41C 84.940 20.000 1 -CL7 var_36 C2 C3 C5 C6 94.972 20.000 3 -CL7 var_37 C3 C5 C6 C7 -180.000 20.000 3 -CL7 var_38 C5 C6 C7 C8 -179.956 20.000 3 -CL7 var_39 C6 C7 C8 C10 175.010 20.000 3 -CL7 var_40 C7 C8 C9 H91C -59.926 20.000 3 -CL7 var_41 C7 C8 C10 C11 -175.029 20.000 3 -CL7 var_42 C8 C10 C11 C12 -179.998 20.000 3 -CL7 var_43 C10 C11 C12 C13 -179.963 20.000 3 -CL7 var_44 C11 C12 C13 C15 175.025 20.000 3 -CL7 var_45 C12 C13 C14 H141 -59.984 20.000 3 -CL7 var_46 C12 C13 C15 C16 -175.026 20.000 3 -CL7 var_47 C13 C15 C16 C17 179.987 20.000 3 -CL7 var_48 C15 C16 C17 C18 179.998 20.000 3 -CL7 var_49 C16 C17 C18 C19 174.991 20.000 3 -CL7 var_50 C17 C18 C20 H201 60.006 20.000 3 -CL7 var_51 C17 C18 C19 H191 59.976 20.000 3 +CL7 sp3_sp3_49 C8 C10 C11 C12 180.000 10.0 3 +CL7 sp3_sp3_58 C10 C11 C12 C13 180.000 10.0 3 +CL7 sp3_sp3_67 C11 C12 C13 C15 180.000 10.0 3 +CL7 sp3_sp3_76 C12 C13 C15 C16 180.000 10.0 3 +CL7 sp3_sp3_85 C12 C13 C14 H141 180.000 10.0 3 +CL7 sp3_sp3_94 C13 C15 C16 C17 180.000 10.0 3 +CL7 sp3_sp3_103 C15 C16 C17 C18 180.000 10.0 3 +CL7 sp3_sp3_113 C16 C17 C18 C19 -60.000 10.0 3 +CL7 sp3_sp3_121 C17 C18 C19 H191 180.000 10.0 3 +CL7 sp3_sp3_133 C17 C18 C20 H201 60.000 10.0 3 +CL7 sp2_sp2_47 O1A CGA O2A C1 180.000 5.0 2 +CL7 sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +CL7 sp3_sp3_139 C2A CAA CBA CGA 180.000 10.0 3 +CL7 sp3_sp3_148 C1A C2A CAA CBA 180.000 10.0 3 +CL7 sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 +CL7 sp3_sp3_161 CAA C2A C3A CMA 180.000 10.0 3 +CL7 sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 +CL7 sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 +CL7 sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +CL7 sp2_sp3_17 C1A CHA CBD CGD -60.000 20.0 6 +CL7 sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 +CL7 sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 +CL7 sp2_sp3_49 O2D CGD CBD CHA 0.000 20.0 6 +CL7 sp2_sp3_23 OBD CAD CBD CGD -60.000 20.0 6 +CL7 sp2_sp2_61 CBD CGD O2D CED 180.000 5.0 2 +CL7 sp3_sp3_1 C2 C1 O2A CGA 180.000 20.0 3 +CL7 sp3_sp3_167 HED1 CED O2D CGD -60.000 20.0 3 +CL7 sp3_sp3_170 C2A C3A CMA HMA1 180.000 10.0 3 +CL7 sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +CL7 sp2_sp2_3 C3A C4A NA C1A 0.000 5.0 1 +CL7 sp2_sp2_63 C3A C4A CHB C1B 180.000 5.0 2 +CL7 sp2_sp2_66 NA C4A CHB HHB 180.000 5.0 2 +CL7 sp2_sp2_67 C2B C1B CHB C4A 180.000 5.0 2 +CL7 sp2_sp2_70 NB C1B CHB HHB 180.000 5.0 2 +CL7 const_sp2_sp2_5 C2B C1B NB C4B 0.000 0.0 1 +CL7 const_71 NB C1B C2B C3B 0.000 0.0 1 +CL7 const_74 CHB C1B C2B CMB 0.000 0.0 1 +CL7 const_sp2_sp2_7 C3B C4B NB C1B 0.000 0.0 1 +CL7 sp2_sp3_32 C3 C2 C1 O2A 120.000 20.0 6 +CL7 const_29 C3D C4D ND C1D 0.000 0.0 1 +CL7 const_75 C2D C1D ND C4D 0.000 0.0 1 +CL7 const_31 C2D C3D C4D ND 0.000 0.0 1 +CL7 const_34 CAD C3D C4D CHA 0.000 0.0 1 +CL7 sp2_sp3_55 C1B C2B CMB HMB1 150.000 20.0 6 +CL7 const_13 C1B C2B C3B C4B 0.000 0.0 1 +CL7 const_16 CMB C2B C3B CAB 0.000 0.0 1 +CL7 sp2_sp2_77 C2B C3B CAB OBB 180.000 5.0 2 +CL7 sp2_sp2_80 C4B C3B CAB HAB 180.000 5.0 2 +CL7 const_sp2_sp2_9 C2B C3B C4B NB 0.000 0.0 1 +CL7 const_12 CAB C3B C4B CHC 0.000 0.0 1 +CL7 sp2_sp2_81 C3B C4B CHC C1C 180.000 5.0 2 +CL7 sp2_sp2_84 NB C4B CHC HHC 180.000 5.0 2 +CL7 sp2_sp2_85 C2C C1C CHC C4B 180.000 5.0 2 +CL7 sp2_sp2_88 NC C1C CHC HHC 180.000 5.0 2 +CL7 const_17 C2C C1C NC C4C 0.000 0.0 1 +CL7 const_89 NC C1C C2C C3C 0.000 0.0 1 +CL7 const_92 CHC C1C C2C CMC 0.000 0.0 1 +CL7 sp2_sp2_49 C1 C2 C3 C5 180.000 5.0 2 +CL7 sp2_sp2_52 H2 C2 C3 C4 180.000 5.0 2 +CL7 const_19 C3C C4C NC C1C 0.000 0.0 1 +CL7 sp2_sp3_61 C1C C2C CMC HMC1 150.000 20.0 6 +CL7 const_25 C1C C2C C3C C4C 0.000 0.0 1 +CL7 const_28 CMC C2C C3C CAC 0.000 0.0 1 +CL7 sp2_sp3_68 C2C C3C CAC CBC -90.000 20.0 6 +CL7 const_21 C2C C3C C4C NC 0.000 0.0 1 +CL7 const_24 CAC C3C C4C CHD 0.000 0.0 1 +CL7 sp3_sp3_179 C3C CAC CBC HBC1 180.000 10.0 3 +CL7 sp2_sp2_93 C3C C4C CHD C1D 180.000 5.0 2 +CL7 sp2_sp2_96 NC C4C CHD HHD 180.000 5.0 2 +CL7 sp2_sp2_97 C2D C1D CHD C4C 180.000 5.0 2 +CL7 sp2_sp2_100 ND C1D CHD HHD 180.000 5.0 2 +CL7 const_39 ND C1D C2D C3D 0.000 0.0 1 +CL7 const_42 CHD C1D C2D CMD 0.000 0.0 1 +CL7 sp2_sp3_73 C1D C2D CMD HMD1 150.000 20.0 6 +CL7 const_35 C1D C2D C3D C4D 0.000 0.0 1 +CL7 const_38 CMD C2D C3D CAD 0.000 0.0 1 +CL7 sp2_sp3_43 C2 C3 C4 H41C 0.000 20.0 6 +CL7 sp2_sp3_38 C2 C3 C5 C6 120.000 20.0 6 +CL7 sp2_sp2_43 C4D C3D CAD CBD 0.000 5.0 1 +CL7 sp2_sp2_46 C2D C3D CAD OBD 0.000 5.0 1 +CL7 sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 +CL7 sp3_sp3_13 C5 C6 C7 C8 180.000 10.0 3 +CL7 sp3_sp3_22 C6 C7 C8 C10 180.000 10.0 3 +CL7 sp3_sp3_31 C11 C10 C8 C7 180.000 10.0 3 +CL7 sp3_sp3_40 C7 C8 C9 H91C 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -827,94 +977,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CL7 chir_01 C8 C7 C10 C9 negativ -CL7 chir_02 C13 C12 C15 C14 negativ -CL7 chir_03 C18 C17 C19 C20 negativ -CL7 chir_04 C2A CAA C1A C3A positiv -CL7 chir_05 CBD CHA CGD CAD negativ -CL7 chir_06 C3A C2A CMA C4A positiv -CL7 chir_07 NA C1A C4A MG positiv -CL7 chir_08 NB C1B MG C4B positiv -CL7 chir_09 ND MG C4D C1D positiv -CL7 chir_10 NC MG C1C C4C positiv +CL7 chir_1 C8 C7 C10 C9 negative +CL7 chir_2 C13 C12 C15 C14 negative +CL7 chir_3 C2A C1A C3A CAA positive +CL7 chir_4 CBD CGD CAD CHA negative +CL7 chir_5 C3A C4A C2A CMA positive +CL7 chir_6 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CL7 plan-1 CGA 0.020 -CL7 plan-1 O1A 0.020 -CL7 plan-1 O2A 0.020 -CL7 plan-1 CBA 0.020 -CL7 plan-2 C2 0.020 -CL7 plan-2 C1 0.020 -CL7 plan-2 C3 0.020 -CL7 plan-2 H2 0.020 -CL7 plan-2 C5 0.020 -CL7 plan-2 C4 0.020 -CL7 plan-3 C1A 0.020 -CL7 plan-3 C2A 0.020 -CL7 plan-3 CHA 0.020 -CL7 plan-3 NA 0.020 -CL7 plan-4 CHA 0.020 -CL7 plan-4 C1A 0.020 -CL7 plan-4 CBD 0.020 -CL7 plan-4 C4D 0.020 -CL7 plan-4 CAD 0.020 -CL7 plan-4 ND 0.020 -CL7 plan-4 C3D 0.020 -CL7 plan-4 C1D 0.020 -CL7 plan-4 C2D 0.020 -CL7 plan-4 CHD 0.020 -CL7 plan-4 CMD 0.020 -CL7 plan-4 OBD 0.020 -CL7 plan-4 HHD 0.020 -CL7 plan-5 CGD 0.020 -CL7 plan-5 CBD 0.020 -CL7 plan-5 O2D 0.020 -CL7 plan-5 O1D 0.020 -CL7 plan-6 C4A 0.020 -CL7 plan-6 C3A 0.020 -CL7 plan-6 NA 0.020 -CL7 plan-6 CHB 0.020 -CL7 plan-6 HHB 0.020 -CL7 plan-7 CHB 0.020 -CL7 plan-7 C4A 0.020 -CL7 plan-7 C1B 0.020 -CL7 plan-7 HHB 0.020 -CL7 plan-8 C1B 0.020 -CL7 plan-8 CHB 0.020 -CL7 plan-8 NB 0.020 -CL7 plan-8 C2B 0.020 -CL7 plan-8 C3B 0.020 -CL7 plan-8 C4B 0.020 -CL7 plan-8 CMB 0.020 -CL7 plan-8 CAB 0.020 -CL7 plan-8 CHC 0.020 -CL7 plan-8 HHB 0.020 -CL7 plan-8 HAB 0.020 -CL7 plan-8 HHC 0.020 -CL7 plan-9 CAB 0.020 -CL7 plan-9 C3B 0.020 -CL7 plan-9 OBB 0.020 -CL7 plan-9 HAB 0.020 -CL7 plan-10 CHC 0.020 -CL7 plan-10 C4B 0.020 -CL7 plan-10 C1C 0.020 -CL7 plan-10 HHC 0.020 -CL7 plan-11 C1C 0.020 -CL7 plan-11 CHC 0.020 -CL7 plan-11 NC 0.020 -CL7 plan-11 C2C 0.020 -CL7 plan-11 C3C 0.020 -CL7 plan-11 C4C 0.020 -CL7 plan-11 CMC 0.020 -CL7 plan-11 CAC 0.020 -CL7 plan-11 CHD 0.020 -CL7 plan-11 HHC 0.020 -CL7 plan-11 HHD 0.020 -CL7 plan-12 CHD 0.020 -CL7 plan-12 C4C 0.020 -CL7 plan-12 C1D 0.020 -CL7 plan-12 HHD 0.020 +CL7 plan-1 C1B 0.020 +CL7 plan-1 C2B 0.020 +CL7 plan-1 C3B 0.020 +CL7 plan-1 C4B 0.020 +CL7 plan-1 CAB 0.020 +CL7 plan-1 CHB 0.020 +CL7 plan-1 CHC 0.020 +CL7 plan-1 CMB 0.020 +CL7 plan-1 NB 0.020 +CL7 plan-2 C1D 0.020 +CL7 plan-2 C2D 0.020 +CL7 plan-2 C3D 0.020 +CL7 plan-2 C4D 0.020 +CL7 plan-2 CAD 0.020 +CL7 plan-2 CHA 0.020 +CL7 plan-2 CHD 0.020 +CL7 plan-2 CMD 0.020 +CL7 plan-2 ND 0.020 +CL7 plan-3 C1C 0.020 +CL7 plan-3 C2C 0.020 +CL7 plan-3 C3C 0.020 +CL7 plan-3 C4C 0.020 +CL7 plan-3 CAC 0.020 +CL7 plan-3 CHC 0.020 +CL7 plan-3 CHD 0.020 +CL7 plan-3 CMC 0.020 +CL7 plan-3 NC 0.020 +CL7 plan-4 CBA 0.020 +CL7 plan-4 CGA 0.020 +CL7 plan-4 O1A 0.020 +CL7 plan-4 O2A 0.020 +CL7 plan-5 C1 0.020 +CL7 plan-5 C2 0.020 +CL7 plan-5 C3 0.020 +CL7 plan-5 H2 0.020 +CL7 plan-6 C2 0.020 +CL7 plan-6 C3 0.020 +CL7 plan-6 C4 0.020 +CL7 plan-6 C5 0.020 +CL7 plan-7 C1A 0.020 +CL7 plan-7 C2A 0.020 +CL7 plan-7 CHA 0.020 +CL7 plan-7 NA 0.020 +CL7 plan-8 C1A 0.020 +CL7 plan-8 C4D 0.020 +CL7 plan-8 CBD 0.020 +CL7 plan-8 CHA 0.020 +CL7 plan-9 CBD 0.020 +CL7 plan-9 CGD 0.020 +CL7 plan-9 O1D 0.020 +CL7 plan-9 O2D 0.020 +CL7 plan-10 C3A 0.020 +CL7 plan-10 C4A 0.020 +CL7 plan-10 CHB 0.020 +CL7 plan-10 NA 0.020 +CL7 plan-11 C1B 0.020 +CL7 plan-11 C4A 0.020 +CL7 plan-11 CHB 0.020 +CL7 plan-11 HHB 0.020 +CL7 plan-12 C3B 0.020 +CL7 plan-12 CAB 0.020 +CL7 plan-12 HAB 0.020 +CL7 plan-12 OBB 0.020 +CL7 plan-13 C1C 0.020 +CL7 plan-13 C4B 0.020 +CL7 plan-13 CHC 0.020 +CL7 plan-13 HHC 0.020 +CL7 plan-14 C1D 0.020 +CL7 plan-14 C4C 0.020 +CL7 plan-14 CHD 0.020 +CL7 plan-14 HHD 0.020 +CL7 plan-15 C3D 0.020 +CL7 plan-15 CAD 0.020 +CL7 plan-15 CBD 0.020 +CL7 plan-15 OBD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CL7 ring-1 C2A NO +CL7 ring-1 C1A NO +CL7 ring-1 C3A NO +CL7 ring-1 C4A NO +CL7 ring-1 NA NO +CL7 ring-2 CHA NO +CL7 ring-2 CBD NO +CL7 ring-2 C4D NO +CL7 ring-2 C3D NO +CL7 ring-2 CAD NO +CL7 ring-3 C1B YES +CL7 ring-3 NB YES +CL7 ring-3 C2B YES +CL7 ring-3 C3B YES +CL7 ring-3 C4B YES +CL7 ring-4 ND YES +CL7 ring-4 C4D YES +CL7 ring-4 C1D YES +CL7 ring-4 C2D YES +CL7 ring-4 C3D YES +CL7 ring-5 C1C YES +CL7 ring-5 NC YES +CL7 ring-5 C2C YES +CL7 ring-5 C3C YES +CL7 ring-5 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CL7 acedrg 290 "dictionary generator" +CL7 acedrg_database 12 "data source" +CL7 rdkit 2019.09.1 "Chemoinformatics tool" +CL7 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CL7 servalcat 0.4.62 'optimization tool' diff --git a/c/CLA.cif b/c/CLA.cif index a7f3a804a4..7416a0f5db 100644 --- a/c/CLA.cif +++ b/c/CLA.cif @@ -7,155 +7,157 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLA CLA 'CHLOROPHYLL A ' NON-POLYMER 137 65 . +CLA CLA "CHLOROPHYLL A" NON-POLYMER 136 64 . data_comp_CLA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLA O1D O O -0.500 28.235 70.652 18.184 -CLA CGD C C 0.000 28.304 71.373 17.164 -CLA O2D O O2 -0.500 27.597 71.146 16.157 -CLA CED C CH3 0.000 26.507 70.120 15.984 -CLA HED3 H H 0.000 26.893 69.137 16.130 -CLA HED2 H H 0.000 25.725 70.284 16.690 -CLA HED1 H H 0.000 26.093 70.177 15.004 -CLA CBD C CH1 0.000 29.296 72.550 17.091 -CLA HBD H H 0.000 29.820 72.548 16.125 -CLA CAD C CR5 0.000 28.536 73.884 17.288 -CLA OBD O O 0.000 27.541 74.168 16.623 -CLA C3D C CR55 0.000 29.263 74.658 18.268 -CLA C2D C CR5 0.000 29.429 75.892 18.838 -CLA CMD C CH3 0.000 28.633 77.184 18.566 -CLA HMD3 H H 0.000 28.172 77.520 19.462 -CLA HMD2 H H 0.000 29.285 77.941 18.206 -CLA HMD1 H H 0.000 27.882 76.999 17.838 -CLA C1D C CR5 0.000 30.543 75.734 19.772 -CLA CHD C C1 0.000 31.077 76.711 20.624 -CLA HHD H H 0.000 30.682 77.709 20.534 -CLA C4D C CR55 0.000 30.259 73.785 18.824 -CLA ND N NT 0.000 30.991 74.430 19.778 -CLA MG MG MG 0.000 32.169 73.436 21.100 -CLA NC N NR5 1.000 32.707 75.299 21.862 -CLA C4C C CR5 0.000 32.085 76.504 21.588 -CLA C3C C CR5 0.000 32.651 77.512 22.444 -CLA CAC C CH2 0.000 32.318 79.048 22.410 -CLA HAC1 H H 0.000 31.844 79.296 21.458 -CLA HAC2 H H 0.000 33.241 79.622 22.516 -CLA CBC C CH3 0.000 31.374 79.387 23.551 -CLA HBC3 H H 0.000 30.479 78.829 23.448 -CLA HBC2 H H 0.000 31.834 79.147 24.475 -CLA HBC1 H H 0.000 31.148 80.422 23.528 -CLA C2C C CR5 0.000 33.573 76.903 23.240 -CLA CMC C CH3 0.000 34.428 77.567 24.361 -CLA HMC3 H H 0.000 34.249 77.084 25.291 -CLA HMC2 H H 0.000 35.462 77.489 24.126 -CLA HMC1 H H 0.000 34.174 78.595 24.454 -CLA C1C C CR5 0.000 33.651 75.526 22.843 -CLA CHC C C1 0.000 34.551 74.571 23.367 -CLA HHC H H 0.000 35.227 74.903 24.137 -CLA NB N NR5 0.000 33.880 72.640 21.984 -CLA C4B C CR5 0.000 34.640 73.223 22.970 -CLA C3B C CR5 0.000 35.546 72.203 23.514 -CLA CAB C C1 0.000 36.535 72.169 24.565 -CLA HAB H H 0.000 37.127 71.281 24.711 -CLA CBB C C2 0.000 36.727 73.246 25.372 -CLA HBB2 H H 0.000 37.470 73.221 26.162 -CLA HBB1 H H 0.000 36.140 74.149 25.240 -CLA C2B C CR5 0.000 35.354 71.069 22.782 -CLA CMB C CH3 0.000 36.011 69.724 22.917 -CLA HMB3 H H 0.000 35.277 68.994 23.136 -CLA HMB2 H H 0.000 36.496 69.476 22.009 -CLA HMB1 H H 0.000 36.722 69.756 23.701 -CLA C1B C CR5 0.000 34.338 71.345 21.801 -CLA CHB C C1 0.000 33.881 70.407 20.869 -CLA HHB H H 0.000 34.380 69.453 20.879 -CLA CHA C CR5 0.000 30.311 72.514 18.250 -CLA C1A C C 0.000 31.186 71.518 18.677 -CLA NA N N 1.000 32.069 71.687 19.759 -CLA C4A C C 0.000 32.858 70.551 19.925 -CLA C3A C CH1 0.000 32.428 69.486 18.951 -CLA H3A H H 0.000 33.288 69.104 18.384 -CLA CMA C CH3 0.000 31.740 68.352 19.731 -CLA HMA3 H H 0.000 30.951 68.750 20.316 -CLA HMA2 H H 0.000 31.348 67.639 19.052 -CLA HMA1 H H 0.000 32.444 67.879 20.367 -CLA C2A C CH1 0.000 31.431 70.184 18.024 -CLA H2A H H 0.000 30.493 69.612 18.001 -CLA CAA C CH2 0.000 32.015 70.264 16.604 -CLA HAA1 H H 0.000 33.013 70.699 16.691 -CLA HAA2 H H 0.000 31.374 70.937 16.030 -CLA CBA C CH2 0.000 32.107 68.901 15.885 -CLA HBA1 H H 0.000 32.822 68.276 16.424 -CLA HBA2 H H 0.000 32.469 69.072 14.869 -CLA CGA C C 0.000 30.752 68.199 15.833 -CLA O1A O O -0.500 29.772 68.788 15.326 -CLA O2A O O2 -0.500 30.563 67.073 16.343 -CLA C1 C CH2 0.000 29.150 66.541 16.532 -CLA H11 H H 0.000 29.164 65.456 16.656 -CLA H12 H H 0.000 28.527 66.800 15.673 -CLA C2 C C1 0.000 28.601 67.168 17.745 -CLA H2 H H 0.000 28.257 68.182 17.630 -CLA C3 C C 0.000 28.467 66.631 19.011 -CLA C4 C CH3 0.000 28.876 65.188 19.371 -CLA H43 H H 0.000 28.324 64.497 18.783 -CLA H42 H H 0.000 29.913 65.048 19.186 -CLA H41 H H 0.000 28.680 65.001 20.398 -CLA C5 C CH2 0.000 27.810 67.400 20.169 -CLA H51 H H 0.000 28.196 68.422 20.175 -CLA H52 H H 0.000 28.071 66.908 21.109 -CLA C6 C CH2 0.000 26.271 67.429 20.010 -CLA H61 H H 0.000 26.015 67.269 18.961 -CLA H62 H H 0.000 25.895 68.402 20.331 -CLA C7 C CH2 0.000 25.650 66.348 20.849 -CLA H71 H H 0.000 25.939 66.556 21.881 -CLA H72 H H 0.000 26.105 65.409 20.527 -CLA C8 C CH1 0.000 24.112 66.235 20.756 -CLA H8 H H 0.000 23.769 65.520 21.517 -CLA C9 C CH3 0.000 23.420 67.574 21.004 -CLA H93 H H 0.000 23.665 67.925 21.973 -CLA H92 H H 0.000 23.743 68.278 20.282 -CLA H91 H H 0.000 22.371 67.449 20.930 -CLA C10 C CH2 0.000 23.724 65.703 19.389 -CLA H101 H H 0.000 24.021 66.474 18.674 -CLA H102 H H 0.000 22.635 65.619 19.400 -CLA C11 C CH2 0.000 24.332 64.373 18.983 -CLA H111 H H 0.000 24.084 63.586 19.699 -CLA H112 H H 0.000 25.417 64.444 18.884 -CLA C12 C CH2 0.000 23.717 64.042 17.629 -CLA H121 H H 0.000 23.580 65.000 17.124 -CLA H122 H H 0.000 22.741 63.603 17.846 -CLA C13 C CH1 0.000 24.516 63.094 16.723 -CLA H13 H H 0.000 23.903 62.913 15.829 -CLA C14 C CH3 0.000 24.753 61.731 17.384 -CLA H143 H H 0.000 25.297 61.863 18.284 -CLA H142 H H 0.000 23.821 61.274 17.600 -CLA H141 H H 0.000 25.306 61.109 16.727 -CLA C15 C CH2 0.000 25.824 63.759 16.243 -CLA H151 H H 0.000 26.165 63.172 15.388 -CLA H152 H H 0.000 26.537 63.652 17.064 -CLA C16 C CH2 0.000 25.720 65.226 15.846 -CLA H161 H H 0.000 26.738 65.611 15.760 -CLA H162 H H 0.000 25.204 65.745 16.657 -CLA C17 C CH2 0.000 24.979 65.456 14.544 -CLA H171 H H 0.000 23.972 65.052 14.669 -CLA H172 H H 0.000 25.503 64.891 13.770 -CLA C18 C CH1 0.000 24.892 66.933 14.132 -CLA H18 H H 0.000 25.917 67.324 14.059 -CLA C20 C CH3 0.000 24.157 67.752 15.163 -CLA H203 H H 0.000 23.175 67.374 15.274 -CLA H202 H H 0.000 24.668 67.691 16.087 -CLA H201 H H 0.000 24.117 68.760 14.844 -CLA C19 C CH3 0.000 24.229 67.109 12.780 -CLA H193 H H 0.000 24.789 66.593 12.045 -CLA H192 H H 0.000 23.246 66.717 12.817 -CLA H191 H H 0.000 24.191 68.139 12.539 +CLA MG MG MG MG 2.00 72.397 131.382 76.312 +CLA CHA CHA C CR5 0 73.631 130.151 73.358 +CLA CHB CHB C C1 0 75.421 132.930 76.782 +CLA CHC CHC C C1 0 71.108 132.734 79.053 +CLA CHD CHD C C1 0 69.560 129.287 76.026 +CLA NA NA N NRD5 0 74.137 131.695 75.119 +CLA C1A C1A C CR5 0 74.370 131.218 73.851 +CLA C2A C2A C CH1 0 75.482 131.982 73.155 +CLA C3A C3A C CH1 0 76.301 132.455 74.403 +CLA C4A C4A C CR5 0 75.249 132.354 75.511 +CLA CMA CMA C CH3 0 77.554 131.611 74.674 +CLA CAA CAA C CH2 0 74.948 133.032 72.149 +CLA CBA CBA C CH2 0 74.223 134.263 72.713 +CLA CGA CGA C C 0 73.249 134.924 71.779 +CLA O1A O1A O O 0 72.047 134.810 71.845 +CLA O2A O2A O O 0 73.875 135.713 70.874 +CLA NB NB N NRD5 -1 73.156 132.723 77.702 +CLA C1B C1B C CR5 0 74.460 133.056 77.861 +CLA C2B C2B C CR5 0 74.665 133.477 79.170 +CLA C3B C3B C CR5 0 73.414 133.444 79.837 +CLA C4B C4B C CR5 0 72.499 132.964 78.901 +CLA CMB CMB C CH3 0 75.968 133.909 79.786 +CLA CAB CAB C C1 0 73.214 133.776 81.270 +CLA CBB CBB C C2 0 72.349 133.325 82.147 +CLA NC NC N NRD5 0 70.614 131.009 77.410 +CLA C1C C1C C CR5 0 70.228 131.834 78.418 +CLA C2C C2C C CR5 0 68.894 131.621 78.685 +CLA C3C C3C C CR5 0 68.456 130.637 77.837 +CLA C4C C4C C CR5 0 69.532 130.251 77.062 +CLA CMC CMC C CH3 0 68.058 132.326 79.722 +CLA CAC CAC C CH2 0 67.062 130.069 77.755 +CLA CBC CBC C CH3 0 66.200 130.773 76.717 +CLA ND ND N NRD5 -1 71.613 130.007 75.000 +CLA C1D C1D C CR5 0 70.529 129.156 75.027 +CLA C2D C2D C CR5 0 70.628 128.258 73.938 +CLA C3D C3D C CR55 0 71.825 128.597 73.250 +CLA C4D C4D C CR55 0 72.392 129.666 73.924 +CLA CMD CMD C CH3 0 69.697 127.156 73.550 +CLA CAD CAD C CR5 0 72.685 128.265 72.108 +CLA OBD OBD O O 0 72.551 127.421 71.233 +CLA CBD CBD C CH1 0 73.924 129.244 72.173 +CLA CGD CGD C C 0 75.178 128.405 72.361 +CLA O1D O1D O O 0 75.525 127.941 73.414 +CLA O2D O2D O O 0 75.829 128.201 71.206 +CLA CED CED C CH3 0 77.135 128.816 71.054 +CLA C1 C1 C CH2 0 73.506 135.745 69.466 +CLA C2 C2 C C1 0 74.070 134.540 68.775 +CLA C3 C3 C C 0 73.451 133.448 68.303 +CLA C4 C4 C CH3 0 74.223 132.153 68.172 +CLA C5 C5 C CH2 0 72.035 133.395 67.752 +CLA C6 C6 C CH2 0 70.913 133.239 68.781 +CLA C7 C7 C CH2 0 70.650 131.837 69.348 +CLA C8 C8 C CH1 0 69.524 131.775 70.434 +CLA C9 C9 C CH3 0 70.110 131.729 71.864 +CLA C10 C10 C CH2 0 68.423 130.683 70.229 +CLA C11 C11 C CH2 0 67.003 131.229 69.989 +CLA C12 C12 C CH2 0 65.856 130.187 69.984 +CLA C13 C13 C CH1 0 64.886 130.167 71.215 +CLA C14 C14 C CH3 0 63.912 131.377 71.219 +CLA C15 C15 C CH2 0 65.520 129.921 72.625 +CLA C16 C16 C CH2 0 65.886 128.456 72.945 +CLA C17 C17 C CH2 0 64.876 127.677 73.804 +CLA C18 C18 C CH1 0 65.182 126.176 74.032 +CLA C19 C19 C CH3 0 65.101 125.764 75.515 +CLA C20 C20 C CH3 0 64.315 125.252 73.152 +CLA HHB HHB H H 0 76.277 133.286 76.961 +CLA HHC HHC H H 0 70.738 133.216 79.778 +CLA HHD HHD H H 0 68.826 128.693 75.960 +CLA H2A H2A H H 0 76.028 131.348 72.622 +CLA H3A H3A H H 0 76.624 133.390 74.312 +CLA HMA1 HMA1 H H 0 78.017 131.954 75.461 +CLA HMA2 HMA2 H H 0 78.156 131.652 73.908 +CLA HMA3 HMA3 H H 0 77.301 130.682 74.835 +CLA HAA1 HAA1 H H 0 74.334 132.570 71.532 +CLA HAA2 HAA2 H H 0 75.711 133.348 71.612 +CLA HBA1 HBA1 H H 0 74.897 134.925 72.977 +CLA HBA2 HBA2 H H 0 73.739 134.005 73.527 +CLA HMB1 HMB1 H H 0 75.819 134.660 80.383 +CLA HMB2 HMB2 H H 0 76.590 134.179 79.094 +CLA HMB3 HMB3 H H 0 76.349 133.171 80.289 +CLA HAB HAB H H 0 73.861 134.347 81.654 +CLA HBB1 HBB1 H H 0 72.376 133.636 83.037 +CLA HBB2 HBB2 H H 0 71.692 132.699 81.889 +CLA HMC1 HMC1 H H 0 67.144 132.418 79.407 +CLA HMC2 HMC2 H H 0 68.415 133.212 79.892 +CLA HMC3 HMC3 H H 0 68.063 131.815 80.547 +CLA HAC1 HAC1 H H 0 66.623 130.137 78.634 +CLA HAC2 HAC2 H H 0 67.114 129.112 77.528 +CLA HBC1 HBC1 H H 0 65.313 130.369 76.701 +CLA HBC2 HBC2 H H 0 66.611 130.685 75.837 +CLA HBC3 HBC3 H H 0 66.121 131.718 76.944 +CLA HMD1 HMD1 H H 0 69.670 127.080 72.581 +CLA HMD2 HMD2 H H 0 68.805 127.349 73.884 +CLA HMD3 HMD3 H H 0 70.010 126.318 73.930 +CLA HBD HBD H H 0 74.014 129.793 71.348 +CLA HED1 HED1 H H 0 77.049 129.781 71.125 +CLA HED2 HED2 H H 0 77.500 128.587 70.184 +CLA HED3 HED3 H H 0 77.729 128.490 71.750 +CLA H11 H11 H H 0 73.870 136.560 69.056 +CLA H12 H12 H H 0 72.530 135.768 69.386 +CLA H2 H2 H H 0 75.014 134.527 68.778 +CLA H41 H41 H H 0 75.109 132.245 68.557 +CLA H42 H42 H H 0 74.310 131.918 67.235 +CLA H43 H43 H H 0 73.752 131.443 68.636 +CLA H51 H51 H H 0 71.965 132.660 67.110 +CLA H52 H52 H H 0 71.870 134.221 67.257 +CLA H61 H61 H H 0 70.086 133.561 68.358 +CLA H62 H62 H H 0 71.108 133.845 69.527 +CLA H71 H71 H H 0 71.489 131.496 69.730 +CLA H72 H72 H H 0 70.412 131.248 68.599 +CLA H8 H8 H H 0 69.046 132.644 70.358 +CLA H91 H91 H H 0 69.390 131.756 72.517 +CLA H92 H92 H H 0 70.697 132.491 72.004 +CLA H93 H93 H H 0 70.617 130.909 71.981 +CLA H101 H101 H H 0 68.398 130.099 71.019 +CLA H102 H102 H H 0 68.665 130.119 69.462 +CLA H111 H111 H H 0 66.997 131.690 69.122 +CLA H112 H112 H H 0 66.814 131.911 70.672 +CLA H121 H121 H H 0 66.252 129.292 69.901 +CLA H122 H122 H H 0 65.322 130.336 69.174 +CLA H13 H13 H H 0 64.328 129.362 71.046 +CLA H141 H141 H H 0 63.264 131.277 71.937 +CLA H142 H142 H H 0 63.441 131.422 70.369 +CLA H143 H143 H H 0 64.413 132.199 71.352 +CLA H151 H151 H H 0 64.895 130.239 73.314 +CLA H152 H152 H H 0 66.334 130.463 72.707 +CLA H161 H161 H H 0 66.749 128.455 73.413 +CLA H162 H162 H H 0 66.021 127.968 72.102 +CLA H171 H171 H H 0 63.991 127.760 73.384 +CLA H172 H172 H H 0 64.820 128.125 74.676 +CLA H18 H18 H H 0 66.123 126.020 73.755 +CLA H191 H191 H H 0 65.335 124.824 75.610 +CLA H192 H192 H H 0 64.198 125.907 75.847 +CLA H193 H193 H H 0 65.723 126.301 76.036 +CLA H201 H201 H H 0 64.447 125.477 72.215 +CLA H202 H202 H H 0 63.376 125.368 73.380 +CLA H203 H203 H H 0 64.570 124.324 73.296 loop_ _chem_comp_tree.comp_id @@ -163,307 +165,449 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CLA O1D n/a CGD START -CLA CGD O1D CBD . -CLA O2D CGD CED . -CLA CED O2D HED1 . -CLA HED3 CED . . -CLA HED2 CED . . -CLA HED1 CED . . -CLA CBD CGD CHA . -CLA HBD CBD . . -CLA CAD CBD C3D . -CLA OBD CAD . . -CLA C3D CAD C4D . -CLA C2D C3D C1D . -CLA CMD C2D HMD1 . -CLA HMD3 CMD . . -CLA HMD2 CMD . . -CLA HMD1 CMD . . -CLA C1D C2D CHD . -CLA CHD C1D HHD . -CLA HHD CHD . . -CLA C4D C3D ND . -CLA ND C4D MG . -CLA MG ND NB . -CLA NC MG C4C . -CLA C4C NC C3C . -CLA C3C C4C C2C . -CLA CAC C3C CBC . -CLA HAC1 CAC . . -CLA HAC2 CAC . . -CLA CBC CAC HBC1 . -CLA HBC3 CBC . . -CLA HBC2 CBC . . -CLA HBC1 CBC . . -CLA C2C C3C C1C . -CLA CMC C2C HMC1 . -CLA HMC3 CMC . . -CLA HMC2 CMC . . -CLA HMC1 CMC . . -CLA C1C C2C CHC . -CLA CHC C1C HHC . -CLA HHC CHC . . -CLA NB MG C4B . -CLA C4B NB C3B . -CLA C3B C4B C2B . -CLA CAB C3B CBB . -CLA HAB CAB . . -CLA CBB CAB HBB1 . -CLA HBB2 CBB . . -CLA HBB1 CBB . . -CLA C2B C3B C1B . -CLA CMB C2B HMB1 . -CLA HMB3 CMB . . -CLA HMB2 CMB . . -CLA HMB1 CMB . . -CLA C1B C2B CHB . -CLA CHB C1B HHB . -CLA HHB CHB . . -CLA CHA CBD C1A . -CLA C1A CHA NA . -CLA NA C1A C4A . -CLA C4A NA C3A . -CLA C3A C4A C2A . -CLA H3A C3A . . -CLA CMA C3A HMA1 . -CLA HMA3 CMA . . -CLA HMA2 CMA . . -CLA HMA1 CMA . . -CLA C2A C3A CAA . -CLA H2A C2A . . -CLA CAA C2A CBA . -CLA HAA1 CAA . . -CLA HAA2 CAA . . -CLA CBA CAA CGA . -CLA HBA1 CBA . . -CLA HBA2 CBA . . -CLA CGA CBA O2A . -CLA O1A CGA . . -CLA O2A CGA C1 . -CLA C1 O2A C2 . -CLA H11 C1 . . -CLA H12 C1 . . -CLA C2 C1 C3 . -CLA H2 C2 . . -CLA C3 C2 C5 . -CLA C4 C3 H41 . -CLA H43 C4 . . -CLA H42 C4 . . -CLA H41 C4 . . -CLA C5 C3 C6 . -CLA H51 C5 . . -CLA H52 C5 . . -CLA C6 C5 C7 . -CLA H61 C6 . . -CLA H62 C6 . . -CLA C7 C6 C8 . -CLA H71 C7 . . -CLA H72 C7 . . -CLA C8 C7 C10 . -CLA H8 C8 . . -CLA C9 C8 H91 . -CLA H93 C9 . . -CLA H92 C9 . . -CLA H91 C9 . . -CLA C10 C8 C11 . -CLA H101 C10 . . -CLA H102 C10 . . -CLA C11 C10 C12 . -CLA H111 C11 . . -CLA H112 C11 . . -CLA C12 C11 C13 . -CLA H121 C12 . . -CLA H122 C12 . . -CLA C13 C12 C15 . -CLA H13 C13 . . -CLA C14 C13 H141 . -CLA H143 C14 . . -CLA H142 C14 . . -CLA H141 C14 . . -CLA C15 C13 C16 . -CLA H151 C15 . . -CLA H152 C15 . . -CLA C16 C15 C17 . -CLA H161 C16 . . -CLA H162 C16 . . -CLA C17 C16 C18 . -CLA H171 C17 . . -CLA H172 C17 . . -CLA C18 C17 C19 . -CLA H18 C18 . . -CLA C20 C18 H201 . -CLA H203 C20 . . -CLA H202 C20 . . -CLA H201 C20 . . -CLA C19 C18 H191 . -CLA H193 C19 . . -CLA H192 C19 . . -CLA H191 C19 . END -CLA MG NA . ADD -CLA CHA C4D . ADD -CLA CHB C4A . ADD -CLA CHC C4B . ADD -CLA CHD C4C . ADD -CLA C1A C2A . ADD -CLA NB C1B . ADD -CLA NC C1C . ADD -CLA ND C1D . ADD +CLA O1D n/a CGD START +CLA CGD O1D CBD . +CLA O2D CGD CED . +CLA CED O2D HED1 . +CLA HED3 CED . . +CLA HED2 CED . . +CLA HED1 CED . . +CLA CBD CGD CHA . +CLA HBD CBD . . +CLA CAD CBD C3D . +CLA OBD CAD . . +CLA C3D CAD C4D . +CLA C2D C3D C1D . +CLA CMD C2D HMD1 . +CLA HMD3 CMD . . +CLA HMD2 CMD . . +CLA HMD1 CMD . . +CLA C1D C2D CHD . +CLA CHD C1D HHD . +CLA HHD CHD . . +CLA C4D C3D ND . +CLA ND C4D MG . +CLA MG ND NB . +CLA NC MG C4C . +CLA C4C NC C3C . +CLA C3C C4C C2C . +CLA CAC C3C CBC . +CLA HAC1 CAC . . +CLA HAC2 CAC . . +CLA CBC CAC HBC1 . +CLA HBC3 CBC . . +CLA HBC2 CBC . . +CLA HBC1 CBC . . +CLA C2C C3C C1C . +CLA CMC C2C HMC1 . +CLA HMC3 CMC . . +CLA HMC2 CMC . . +CLA HMC1 CMC . . +CLA C1C C2C CHC . +CLA CHC C1C HHC . +CLA HHC CHC . . +CLA NB MG C4B . +CLA C4B NB C3B . +CLA C3B C4B C2B . +CLA CAB C3B CBB . +CLA HAB CAB . . +CLA CBB CAB HBB1 . +CLA HBB2 CBB . . +CLA HBB1 CBB . . +CLA C2B C3B C1B . +CLA CMB C2B HMB1 . +CLA HMB3 CMB . . +CLA HMB2 CMB . . +CLA HMB1 CMB . . +CLA C1B C2B CHB . +CLA CHB C1B HHB . +CLA HHB CHB . . +CLA CHA CBD C1A . +CLA C1A CHA NA . +CLA NA C1A C4A . +CLA C4A NA C3A . +CLA C3A C4A C2A . +CLA H3A C3A . . +CLA CMA C3A HMA1 . +CLA HMA3 CMA . . +CLA HMA2 CMA . . +CLA HMA1 CMA . . +CLA C2A C3A CAA . +CLA H2A C2A . . +CLA CAA C2A CBA . +CLA HAA1 CAA . . +CLA HAA2 CAA . . +CLA CBA CAA CGA . +CLA HBA1 CBA . . +CLA HBA2 CBA . . +CLA CGA CBA O2A . +CLA O1A CGA . . +CLA O2A CGA C1 . +CLA C1 O2A C2 . +CLA H11 C1 . . +CLA H12 C1 . . +CLA C2 C1 C3 . +CLA H2 C2 . . +CLA C3 C2 C5 . +CLA C4 C3 H41 . +CLA H43 C4 . . +CLA H42 C4 . . +CLA H41 C4 . . +CLA C5 C3 C6 . +CLA H51 C5 . . +CLA H52 C5 . . +CLA C6 C5 C7 . +CLA H61 C6 . . +CLA H62 C6 . . +CLA C7 C6 C8 . +CLA H71 C7 . . +CLA H72 C7 . . +CLA C8 C7 C10 . +CLA H8 C8 . . +CLA C9 C8 H91 . +CLA H93 C9 . . +CLA H92 C9 . . +CLA H91 C9 . . +CLA C10 C8 C11 . +CLA H101 C10 . . +CLA H102 C10 . . +CLA C11 C10 C12 . +CLA H111 C11 . . +CLA H112 C11 . . +CLA C12 C11 C13 . +CLA H121 C12 . . +CLA H122 C12 . . +CLA C13 C12 C15 . +CLA H13 C13 . . +CLA C14 C13 H141 . +CLA H143 C14 . . +CLA H142 C14 . . +CLA H141 C14 . . +CLA C15 C13 C16 . +CLA H151 C15 . . +CLA H152 C15 . . +CLA C16 C15 C17 . +CLA H161 C16 . . +CLA H162 C16 . . +CLA C17 C16 C18 . +CLA H171 C17 . . +CLA H172 C17 . . +CLA C18 C17 C19 . +CLA H18 C18 . . +CLA C20 C18 H201 . +CLA H203 C20 . . +CLA H202 C20 . . +CLA H201 C20 . . +CLA C19 C18 H191 . +CLA H193 C19 . . +CLA H192 C19 . . +CLA H191 C19 . END +CLA MG NA . ADD +CLA CHA C4D . ADD +CLA CHB C4A . ADD +CLA CHC C4B . ADD +CLA CHD C4C . ADD +CLA C1A C2A . ADD +CLA NB C1B . ADD +CLA NC C1C . ADD +CLA ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CLA CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +CLA CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CLA CHC C(C[5a]C[5a]N[5a])2(H) +CLA CHD C(C[5a]C[5a]N[5a])2(H) +CLA NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +CLA C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +CLA C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +CLA C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +CLA C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +CLA CMA C(C[5]C[5]2H)(H)3 +CLA CAA C(C[5]C[5]2H)(CCHH)(H)2 +CLA CBA C(CC[5]HH)(COO)(H)2 +CLA CGA C(CCHH)(OC)(O) +CLA O1A O(CCO) +CLA O2A O(CCHH)(CCO) +CLA NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CLA C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +CLA C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLA C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CLA C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLA CMB C(C[5a]C[5a]2)(H)3 +CLA CAB C(C[5a]C[5a]2)(CHH)(H) +CLA CBB C(CC[5a]H)(H)2 +CLA NC N[5a](C[5a]C[5a]C)2{2|C<4>} +CLA C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLA C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLA C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CLA C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLA CMC C(C[5a]C[5a]2)(H)3 +CLA CAC C(C[5a]C[5a]2)(CH3)(H)2 +CLA CBC C(CC[5a]HH)(H)3 +CLA ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +CLA C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +CLA C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +CLA C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +CLA C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +CLA CMD C(C[5a]C[5,5a]C[5a])(H)3 +CLA CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +CLA OBD O(C[5]C[5,5a]C[5]) +CLA CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +CLA CGD C(C[5]C[5]2H)(OC)(O) +CLA O1D O(CC[5]O) +CLA O2D O(CC[5]O)(CH3) +CLA CED C(OC)(H)3 +CLA C1 C(CCH)(OC)(H)2 +CLA C2 C(CHHO)(CCC)(H) +CLA C3 C(CCHH)(CH3)(CCH) +CLA C4 C(CCC)(H)3 +CLA C5 C(CCHH)(CCC)(H)2 +CLA C6 C(CCHH)2(H)2 +CLA C7 C(CCCH)(CCHH)(H)2 +CLA C8 C(CCHH)2(CH3)(H) +CLA C9 C(CCCH)(H)3 +CLA C10 C(CCCH)(CCHH)(H)2 +CLA C11 C(CCHH)2(H)2 +CLA C12 C(CCCH)(CCHH)(H)2 +CLA C13 C(CCHH)2(CH3)(H) +CLA C14 C(CCCH)(H)3 +CLA C15 C(CCCH)(CCHH)(H)2 +CLA C16 C(CCHH)2(H)2 +CLA C17 C(CCCH)(CCHH)(H)2 +CLA C18 C(CCHH)(CH3)2(H) +CLA C19 C(CCCH)(H)3 +CLA C20 C(CCCH)(H)3 +CLA HHB H(CC[5a]C[5]) +CLA HHC H(CC[5a]2) +CLA HHD H(CC[5a]2) +CLA H2A H(C[5]C[5]2C) +CLA H3A H(C[5]C[5]2C) +CLA HMA1 H(CC[5]HH) +CLA HMA2 H(CC[5]HH) +CLA HMA3 H(CC[5]HH) +CLA HAA1 H(CC[5]CH) +CLA HAA2 H(CC[5]CH) +CLA HBA1 H(CCCH) +CLA HBA2 H(CCCH) +CLA HMB1 H(CC[5a]HH) +CLA HMB2 H(CC[5a]HH) +CLA HMB3 H(CC[5a]HH) +CLA HAB H(CC[5a]C) +CLA HBB1 H(CCH) +CLA HBB2 H(CCH) +CLA HMC1 H(CC[5a]HH) +CLA HMC2 H(CC[5a]HH) +CLA HMC3 H(CC[5a]HH) +CLA HAC1 H(CC[5a]CH) +CLA HAC2 H(CC[5a]CH) +CLA HBC1 H(CCHH) +CLA HBC2 H(CCHH) +CLA HBC3 H(CCHH) +CLA HMD1 H(CC[5a]HH) +CLA HMD2 H(CC[5a]HH) +CLA HMD3 H(CC[5a]HH) +CLA HBD H(C[5]C[5]2C) +CLA HED1 H(CHHO) +CLA HED2 H(CHHO) +CLA HED3 H(CHHO) +CLA H11 H(CCHO) +CLA H12 H(CCHO) +CLA H2 H(CCC) +CLA H41 H(CCHH) +CLA H42 H(CCHH) +CLA H43 H(CCHH) +CLA H51 H(CCCH) +CLA H52 H(CCCH) +CLA H61 H(CCCH) +CLA H62 H(CCCH) +CLA H71 H(CCCH) +CLA H72 H(CCCH) +CLA H8 H(CC3) +CLA H91 H(CCHH) +CLA H92 H(CCHH) +CLA H93 H(CCHH) +CLA H101 H(CCCH) +CLA H102 H(CCCH) +CLA H111 H(CCCH) +CLA H112 H(CCCH) +CLA H121 H(CCCH) +CLA H122 H(CCCH) +CLA H13 H(CC3) +CLA H141 H(CCHH) +CLA H142 H(CCHH) +CLA H143 H(CCHH) +CLA H151 H(CCCH) +CLA H152 H(CCCH) +CLA H161 H(CCCH) +CLA H162 H(CCCH) +CLA H171 H(CCCH) +CLA H172 H(CCCH) +CLA H18 H(CC3) +CLA H191 H(CCHH) +CLA H192 H(CCHH) +CLA H193 H(CCHH) +CLA H201 H(CCHH) +CLA H202 H(CCHH) +CLA H203 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLA MG NA single 1.955 0.020 1.955 0.020 -CLA NB MG single 2.035 0.020 2.035 0.020 -CLA NC MG single 2.035 0.020 2.035 0.020 -CLA MG ND single 2.045 0.020 2.045 0.020 -CLA C1A CHA single 1.490 0.020 1.490 0.020 -CLA CHA C4D double 1.490 0.020 1.490 0.020 -CLA CHA CBD single 1.480 0.020 1.480 0.020 -CLA CHB C4A double 1.340 0.020 1.340 0.020 -CLA CHB C1B single 1.483 0.020 1.483 0.020 -CLA HHB CHB single 1.082 0.013 0.975 0.010 -CLA CHC C4B single 1.483 0.020 1.483 0.020 -CLA CHC C1C double 1.483 0.020 1.483 0.020 -CLA HHC CHC single 1.082 0.013 0.975 0.010 -CLA CHD C4C single 1.483 0.020 1.483 0.020 -CLA CHD C1D double 1.483 0.020 1.483 0.020 -CLA HHD CHD single 1.082 0.013 0.975 0.010 -CLA NA C1A double 1.260 0.020 1.260 0.020 -CLA C4A NA single 1.330 0.020 1.330 0.020 -CLA C1A C2A single 1.500 0.020 1.500 0.020 -CLA C2A C3A single 1.524 0.020 1.524 0.020 -CLA CAA C2A single 1.524 0.020 1.524 0.020 -CLA H2A C2A single 1.089 0.010 0.989 0.005 -CLA C3A C4A single 1.500 0.020 1.500 0.020 -CLA CMA C3A single 1.524 0.020 1.524 0.020 -CLA H3A C3A single 1.089 0.010 0.989 0.005 -CLA HMA1 CMA single 1.089 0.010 0.989 0.005 -CLA HMA2 CMA single 1.089 0.010 0.989 0.005 -CLA HMA3 CMA single 1.089 0.010 0.989 0.005 -CLA CBA CAA single 1.524 0.020 1.524 0.020 -CLA HAA1 CAA single 1.089 0.010 0.989 0.005 -CLA HAA2 CAA single 1.089 0.010 0.989 0.005 -CLA CGA CBA single 1.510 0.020 1.510 0.020 -CLA HBA1 CBA single 1.089 0.010 0.989 0.005 -CLA HBA2 CBA single 1.089 0.010 0.989 0.005 -CLA O1A CGA deloc 1.220 0.020 1.220 0.020 -CLA O2A CGA deloc 1.454 0.020 1.454 0.020 -CLA C1 O2A single 1.426 0.020 1.426 0.020 -CLA NB C1B single 1.337 0.020 1.337 0.020 -CLA C4B NB single 1.337 0.020 1.337 0.020 -CLA C1B C2B double 1.490 0.020 1.490 0.020 -CLA C2B C3B single 1.490 0.020 1.490 0.020 -CLA CMB C2B single 1.506 0.020 1.506 0.020 -CLA C3B C4B double 1.490 0.020 1.490 0.020 -CLA CAB C3B single 1.483 0.020 1.483 0.020 -CLA HMB1 CMB single 1.089 0.010 0.989 0.005 -CLA HMB2 CMB single 1.089 0.010 0.989 0.005 -CLA HMB3 CMB single 1.089 0.010 0.989 0.005 -CLA CBB CAB double 1.320 0.020 1.320 0.020 -CLA HAB CAB single 1.082 0.013 0.975 0.010 -CLA HBB1 CBB single 1.082 0.013 0.975 0.010 -CLA HBB2 CBB single 1.082 0.013 0.975 0.010 -CLA NC C1C single 1.337 0.020 1.337 0.020 -CLA C4C NC double 1.337 0.020 1.337 0.020 -CLA C1C C2C single 1.490 0.020 1.490 0.020 -CLA C2C C3C double 1.490 0.020 1.490 0.020 -CLA CMC C2C single 1.506 0.020 1.506 0.020 -CLA C3C C4C single 1.490 0.020 1.490 0.020 -CLA CAC C3C single 1.510 0.020 1.510 0.020 -CLA HMC1 CMC single 1.089 0.010 0.989 0.005 -CLA HMC2 CMC single 1.089 0.010 0.989 0.005 -CLA HMC3 CMC single 1.089 0.010 0.989 0.005 -CLA CBC CAC single 1.513 0.020 1.513 0.020 -CLA HAC1 CAC single 1.089 0.010 0.989 0.005 -CLA HAC2 CAC single 1.089 0.010 0.989 0.005 -CLA HBC1 CBC single 1.089 0.010 0.989 0.005 -CLA HBC2 CBC single 1.089 0.010 0.989 0.005 -CLA HBC3 CBC single 1.089 0.010 0.989 0.005 -CLA ND C1D single 1.455 0.020 1.455 0.020 -CLA ND C4D single 1.405 0.020 1.405 0.020 -CLA C1D C2D single 1.490 0.020 1.490 0.020 -CLA C2D C3D double 1.490 0.020 1.490 0.020 -CLA CMD C2D single 1.506 0.020 1.506 0.020 -CLA C4D C3D single 1.390 0.020 1.390 0.020 -CLA C3D CAD single 1.490 0.020 1.490 0.020 -CLA HMD1 CMD single 1.089 0.010 0.989 0.005 -CLA HMD2 CMD single 1.089 0.010 0.989 0.005 -CLA HMD3 CMD single 1.089 0.010 0.989 0.005 -CLA OBD CAD double 1.285 0.020 1.285 0.020 -CLA CAD CBD single 1.480 0.020 1.480 0.020 -CLA CBD CGD single 1.500 0.020 1.500 0.020 -CLA HBD CBD single 1.089 0.010 0.989 0.005 -CLA CGD O1D deloc 1.220 0.020 1.220 0.020 -CLA O2D CGD deloc 1.454 0.020 1.454 0.020 -CLA CED O2D single 1.426 0.020 1.426 0.020 -CLA HED1 CED single 1.089 0.010 0.989 0.005 -CLA HED2 CED single 1.089 0.010 0.989 0.005 -CLA HED3 CED single 1.089 0.010 0.989 0.005 -CLA C2 C1 single 1.510 0.020 1.510 0.020 -CLA H11 C1 single 1.089 0.010 0.989 0.005 -CLA H12 C1 single 1.089 0.010 0.989 0.005 -CLA C3 C2 double 1.340 0.020 1.340 0.020 -CLA H2 C2 single 1.082 0.013 0.975 0.010 -CLA C4 C3 single 1.500 0.020 1.500 0.020 -CLA C5 C3 single 1.510 0.020 1.510 0.020 -CLA H41 C4 single 1.089 0.010 0.989 0.005 -CLA H42 C4 single 1.089 0.010 0.989 0.005 -CLA H43 C4 single 1.089 0.010 0.989 0.005 -CLA C6 C5 single 1.524 0.020 1.524 0.020 -CLA H51 C5 single 1.089 0.010 0.989 0.005 -CLA H52 C5 single 1.089 0.010 0.989 0.005 -CLA C7 C6 single 1.524 0.020 1.524 0.020 -CLA H61 C6 single 1.089 0.010 0.989 0.005 -CLA H62 C6 single 1.089 0.010 0.989 0.005 -CLA C8 C7 single 1.524 0.020 1.524 0.020 -CLA H71 C7 single 1.089 0.010 0.989 0.005 -CLA H72 C7 single 1.089 0.010 0.989 0.005 -CLA C9 C8 single 1.524 0.020 1.524 0.020 -CLA C10 C8 single 1.524 0.020 1.524 0.020 -CLA H8 C8 single 1.089 0.010 0.989 0.005 -CLA H91 C9 single 1.089 0.010 0.989 0.005 -CLA H92 C9 single 1.089 0.010 0.989 0.005 -CLA H93 C9 single 1.089 0.010 0.989 0.005 -CLA C11 C10 single 1.524 0.020 1.524 0.020 -CLA H101 C10 single 1.089 0.010 0.989 0.005 -CLA H102 C10 single 1.089 0.010 0.989 0.005 -CLA C12 C11 single 1.524 0.020 1.524 0.020 -CLA H111 C11 single 1.089 0.010 0.989 0.005 -CLA H112 C11 single 1.089 0.010 0.989 0.005 -CLA C13 C12 single 1.524 0.020 1.524 0.020 -CLA H121 C12 single 1.089 0.010 0.989 0.005 -CLA H122 C12 single 1.089 0.010 0.989 0.005 -CLA C14 C13 single 1.524 0.020 1.524 0.020 -CLA C15 C13 single 1.524 0.020 1.524 0.020 -CLA H13 C13 single 1.089 0.010 0.989 0.005 -CLA H141 C14 single 1.089 0.010 0.989 0.005 -CLA H142 C14 single 1.089 0.010 0.989 0.005 -CLA H143 C14 single 1.089 0.010 0.989 0.005 -CLA C16 C15 single 1.524 0.020 1.524 0.020 -CLA H151 C15 single 1.089 0.010 0.989 0.005 -CLA H152 C15 single 1.089 0.010 0.989 0.005 -CLA C17 C16 single 1.524 0.020 1.524 0.020 -CLA H161 C16 single 1.089 0.010 0.989 0.005 -CLA H162 C16 single 1.089 0.010 0.989 0.005 -CLA C18 C17 single 1.524 0.020 1.524 0.020 -CLA H171 C17 single 1.089 0.010 0.989 0.005 -CLA H172 C17 single 1.089 0.010 0.989 0.005 -CLA C19 C18 single 1.524 0.020 1.524 0.020 -CLA C20 C18 single 1.524 0.020 1.524 0.020 -CLA H18 C18 single 1.089 0.010 0.989 0.005 -CLA H191 C19 single 1.089 0.010 0.989 0.005 -CLA H192 C19 single 1.089 0.010 0.989 0.005 -CLA H193 C19 single 1.089 0.010 0.989 0.005 -CLA H201 C20 single 1.089 0.010 0.989 0.005 -CLA H202 C20 single 1.089 0.010 0.989 0.005 -CLA H203 C20 single 1.089 0.010 0.989 0.005 +CLA MG NA SING n 2.09 0.04 2.09 0.04 +CLA MG NB SING n 2.09 0.04 2.09 0.04 +CLA MG NC SING n 2.09 0.04 2.09 0.04 +CLA MG ND SING n 2.09 0.04 2.09 0.04 +CLA CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +CLA CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +CLA CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +CLA CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +CLA CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +CLA CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +CLA CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +CLA CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +CLA CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +CLA NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +CLA NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +CLA C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +CLA C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +CLA C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +CLA C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +CLA C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +CLA CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +CLA CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +CLA CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +CLA CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +CLA O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +CLA NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +CLA NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CLA C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +CLA C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +CLA C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CLA C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +CLA C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +CLA CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +CLA NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +CLA NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +CLA C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +CLA C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +CLA C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +CLA C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +CLA C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +CLA CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CLA ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +CLA ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +CLA C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +CLA C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +CLA C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +CLA C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +CLA C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +CLA CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +CLA CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +CLA CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +CLA CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +CLA CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +CLA O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +CLA C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +CLA C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +CLA C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +CLA C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +CLA C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +CLA C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +CLA C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +CLA C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +CLA C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +CLA C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +CLA C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +CLA C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +CLA C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +CLA C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +CLA C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +CLA C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +CLA C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +CLA C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +CLA C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +CLA CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +CLA CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +CLA CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +CLA C2A H2A SINGLE n 1.092 0.0100 0.992 0.0161 +CLA C3A H3A SINGLE n 1.092 0.0100 0.994 0.0103 +CLA CMA HMA1 SINGLE n 1.092 0.0100 0.975 0.0200 +CLA CMA HMA2 SINGLE n 1.092 0.0100 0.975 0.0200 +CLA CMA HMA3 SINGLE n 1.092 0.0100 0.975 0.0200 +CLA CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +CLA CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +CLA CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +CLA CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +CLA CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +CLA CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +CLA CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +CLA CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLA CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +CLA CAC HAC2 SINGLE n 1.092 0.0100 0.985 0.0107 +CLA CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +CLA CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +CLA CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +CLA CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +CLA CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +CLA CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +CLA CBD HBD SINGLE n 1.092 0.0100 0.995 0.0100 +CLA CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +CLA CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +CLA CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +CLA C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +CLA C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +CLA C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +CLA C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +CLA C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +CLA C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +CLA C5 H51 SINGLE n 1.092 0.0100 0.977 0.0121 +CLA C5 H52 SINGLE n 1.092 0.0100 0.977 0.0121 +CLA C6 H61 SINGLE n 1.092 0.0100 0.982 0.0161 +CLA C6 H62 SINGLE n 1.092 0.0100 0.982 0.0161 +CLA C7 H71 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C7 H72 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C8 H8 SINGLE n 1.092 0.0100 0.994 0.0103 +CLA C9 H91 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C9 H92 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C9 H93 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C11 H111 SINGLE n 1.092 0.0100 0.982 0.0163 +CLA C11 H112 SINGLE n 1.092 0.0100 0.982 0.0163 +CLA C12 H121 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C12 H122 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C13 H13 SINGLE n 1.092 0.0100 0.994 0.0103 +CLA C14 H141 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C14 H142 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C14 H143 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C15 H151 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C15 H152 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C16 H161 SINGLE n 1.092 0.0100 0.982 0.0163 +CLA C16 H162 SINGLE n 1.092 0.0100 0.982 0.0163 +CLA C17 H171 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C17 H172 SINGLE n 1.092 0.0100 0.982 0.0111 +CLA C18 H18 SINGLE n 1.092 0.0100 0.992 0.0164 +CLA C19 H191 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C19 H192 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C19 H193 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C20 H201 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C20 H202 SINGLE n 1.092 0.0100 0.972 0.0156 +CLA C20 H203 SINGLE n 1.092 0.0100 0.972 0.0156 loop_ _chem_comp_angle.comp_id @@ -472,281 +616,273 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLA O1D CGD O2D 119.000 3.000 -CLA O1D CGD CBD 120.500 3.000 -CLA O2D CGD CBD 120.000 3.000 -CLA CGD O2D CED 120.000 3.000 -CLA O2D CED HED3 109.470 3.000 -CLA O2D CED HED2 109.470 3.000 -CLA O2D CED HED1 109.470 3.000 -CLA HED3 CED HED2 109.470 3.000 -CLA HED3 CED HED1 109.470 3.000 -CLA HED2 CED HED1 109.470 3.000 -CLA CGD CBD HBD 108.810 3.000 -CLA CGD CBD CAD 109.500 3.000 -CLA CGD CBD CHA 109.500 3.000 -CLA HBD CBD CAD 109.470 3.000 -CLA HBD CBD CHA 109.470 3.000 -CLA CAD CBD CHA 109.500 3.000 -CLA CBD CAD OBD 108.000 3.000 -CLA CBD CAD C3D 108.000 3.000 -CLA OBD CAD C3D 108.000 3.000 -CLA CAD C3D C2D 108.000 3.000 -CLA CAD C3D C4D 108.000 3.000 -CLA C2D C3D C4D 108.000 3.000 -CLA C3D C2D CMD 108.000 3.000 -CLA C3D C2D C1D 108.000 3.000 -CLA CMD C2D C1D 126.000 3.000 -CLA C2D CMD HMD3 109.470 3.000 -CLA C2D CMD HMD2 109.470 3.000 -CLA C2D CMD HMD1 109.470 3.000 -CLA HMD3 CMD HMD2 109.470 3.000 -CLA HMD3 CMD HMD1 109.470 3.000 -CLA HMD2 CMD HMD1 109.470 3.000 -CLA C2D C1D CHD 117.000 3.000 -CLA C2D C1D ND 108.000 3.000 -CLA CHD C1D ND 108.000 3.000 -CLA C1D CHD HHD 120.000 3.000 -CLA C1D CHD C4C 120.000 3.000 -CLA HHD CHD C4C 120.000 3.000 -CLA C3D C4D ND 108.000 3.000 -CLA C3D C4D CHA 108.000 3.000 -CLA ND C4D CHA 108.000 3.000 -CLA C4D ND MG 109.500 3.000 -CLA C4D ND C1D 109.500 3.000 -CLA MG ND C1D 109.500 3.000 -CLA ND MG NC 90.000 3.000 -CLA ND MG NB 90.000 3.000 -CLA ND MG NA 90.000 3.000 -CLA NC MG NB 90.000 3.000 -CLA NC MG NA 90.000 3.000 -CLA NB MG NA 90.000 3.000 -CLA MG NC C4C 126.000 3.000 -CLA MG NC C1C 126.000 3.000 -CLA C4C NC C1C 108.000 3.000 -CLA NC C4C C3C 108.000 3.000 -CLA NC C4C CHD 108.000 3.000 -CLA C3C C4C CHD 117.000 3.000 -CLA C4C C3C CAC 126.000 3.000 -CLA C4C C3C C2C 108.000 3.000 -CLA CAC C3C C2C 126.000 3.000 -CLA C3C CAC HAC1 109.470 3.000 -CLA C3C CAC HAC2 109.470 3.000 -CLA C3C CAC CBC 109.470 3.000 -CLA HAC1 CAC HAC2 107.900 3.000 -CLA HAC1 CAC CBC 109.470 3.000 -CLA HAC2 CAC CBC 109.470 3.000 -CLA CAC CBC HBC3 109.470 3.000 -CLA CAC CBC HBC2 109.470 3.000 -CLA CAC CBC HBC1 109.470 3.000 -CLA HBC3 CBC HBC2 109.470 3.000 -CLA HBC3 CBC HBC1 109.470 3.000 -CLA HBC2 CBC HBC1 109.470 3.000 -CLA C3C C2C CMC 126.000 3.000 -CLA C3C C2C C1C 108.000 3.000 -CLA CMC C2C C1C 126.000 3.000 -CLA C2C CMC HMC3 109.470 3.000 -CLA C2C CMC HMC2 109.470 3.000 -CLA C2C CMC HMC1 109.470 3.000 -CLA HMC3 CMC HMC2 109.470 3.000 -CLA HMC3 CMC HMC1 109.470 3.000 -CLA HMC2 CMC HMC1 109.470 3.000 -CLA C2C C1C CHC 117.000 3.000 -CLA C2C C1C NC 108.000 3.000 -CLA CHC C1C NC 108.000 3.000 -CLA C1C CHC HHC 120.000 3.000 -CLA C1C CHC C4B 120.000 3.000 -CLA HHC CHC C4B 120.000 3.000 -CLA MG NB C4B 126.000 3.000 -CLA MG NB C1B 126.000 3.000 -CLA C4B NB C1B 108.000 3.000 -CLA NB C4B C3B 108.000 3.000 -CLA NB C4B CHC 108.000 3.000 -CLA C3B C4B CHC 117.000 3.000 -CLA C4B C3B CAB 117.000 3.000 -CLA C4B C3B C2B 108.000 3.000 -CLA CAB C3B C2B 117.000 3.000 -CLA C3B CAB HAB 120.000 3.000 -CLA C3B CAB CBB 120.000 3.000 -CLA HAB CAB CBB 120.000 3.000 -CLA CAB CBB HBB2 120.000 3.000 -CLA CAB CBB HBB1 120.000 3.000 -CLA HBB2 CBB HBB1 120.000 3.000 -CLA C3B C2B CMB 126.000 3.000 -CLA C3B C2B C1B 108.000 3.000 -CLA CMB C2B C1B 126.000 3.000 -CLA C2B CMB HMB3 109.470 3.000 -CLA C2B CMB HMB2 109.470 3.000 -CLA C2B CMB HMB1 109.470 3.000 -CLA HMB3 CMB HMB2 109.470 3.000 -CLA HMB3 CMB HMB1 109.470 3.000 -CLA HMB2 CMB HMB1 109.470 3.000 -CLA C2B C1B CHB 117.000 3.000 -CLA C2B C1B NB 108.000 3.000 -CLA CHB C1B NB 108.000 3.000 -CLA C1B CHB HHB 120.000 3.000 -CLA C1B CHB C4A 120.000 3.000 -CLA HHB CHB C4A 120.000 3.000 -CLA CBD CHA C1A 108.000 3.000 -CLA CBD CHA C4D 108.000 3.000 -CLA C1A CHA C4D 108.000 3.000 -CLA CHA C1A NA 120.000 3.000 -CLA CHA C1A C2A 120.000 3.000 -CLA NA C1A C2A 116.500 3.000 -CLA C1A NA C4A 120.000 3.000 -CLA C1A NA MG 120.000 3.000 -CLA C4A NA MG 120.000 3.000 -CLA NA C4A C3A 116.500 3.000 -CLA NA C4A CHB 116.500 3.000 -CLA C3A C4A CHB 120.000 3.000 -CLA C4A C3A H3A 108.810 3.000 -CLA C4A C3A CMA 109.470 3.000 -CLA C4A C3A C2A 109.470 3.000 -CLA H3A C3A CMA 108.340 3.000 -CLA H3A C3A C2A 108.340 3.000 -CLA CMA C3A C2A 111.000 3.000 -CLA C3A CMA HMA3 109.470 3.000 -CLA C3A CMA HMA2 109.470 3.000 -CLA C3A CMA HMA1 109.470 3.000 -CLA HMA3 CMA HMA2 109.470 3.000 -CLA HMA3 CMA HMA1 109.470 3.000 -CLA HMA2 CMA HMA1 109.470 3.000 -CLA C3A C2A H2A 108.340 3.000 -CLA C3A C2A CAA 111.000 3.000 -CLA C3A C2A C1A 109.470 3.000 -CLA H2A C2A CAA 108.340 3.000 -CLA H2A C2A C1A 108.810 3.000 -CLA CAA C2A C1A 109.470 3.000 -CLA C2A CAA HAA1 109.470 3.000 -CLA C2A CAA HAA2 109.470 3.000 -CLA C2A CAA CBA 111.000 3.000 -CLA HAA1 CAA HAA2 107.900 3.000 -CLA HAA1 CAA CBA 109.470 3.000 -CLA HAA2 CAA CBA 109.470 3.000 -CLA CAA CBA HBA1 109.470 3.000 -CLA CAA CBA HBA2 109.470 3.000 -CLA CAA CBA CGA 109.470 3.000 -CLA HBA1 CBA HBA2 107.900 3.000 -CLA HBA1 CBA CGA 109.470 3.000 -CLA HBA2 CBA CGA 109.470 3.000 -CLA CBA CGA O1A 120.500 3.000 -CLA CBA CGA O2A 120.000 3.000 -CLA O1A CGA O2A 119.000 3.000 -CLA CGA O2A C1 120.000 3.000 -CLA O2A C1 H11 109.470 3.000 -CLA O2A C1 H12 109.470 3.000 -CLA O2A C1 C2 109.500 3.000 -CLA H11 C1 H12 107.900 3.000 -CLA H11 C1 C2 109.470 3.000 -CLA H12 C1 C2 109.470 3.000 -CLA C1 C2 H2 120.000 3.000 -CLA C1 C2 C3 120.500 3.000 -CLA H2 C2 C3 120.000 3.000 -CLA C2 C3 C4 120.000 3.000 -CLA C2 C3 C5 120.000 3.000 -CLA C4 C3 C5 120.000 3.000 -CLA C3 C4 H43 109.470 3.000 -CLA C3 C4 H42 109.470 3.000 -CLA C3 C4 H41 109.470 3.000 -CLA H43 C4 H42 109.470 3.000 -CLA H43 C4 H41 109.470 3.000 -CLA H42 C4 H41 109.470 3.000 -CLA C3 C5 H51 109.470 3.000 -CLA C3 C5 H52 109.470 3.000 -CLA C3 C5 C6 109.470 3.000 -CLA H51 C5 H52 107.900 3.000 -CLA H51 C5 C6 109.470 3.000 -CLA H52 C5 C6 109.470 3.000 -CLA C5 C6 H61 109.470 3.000 -CLA C5 C6 H62 109.470 3.000 -CLA C5 C6 C7 111.000 3.000 -CLA H61 C6 H62 107.900 3.000 -CLA H61 C6 C7 109.470 3.000 -CLA H62 C6 C7 109.470 3.000 -CLA C6 C7 H71 109.470 3.000 -CLA C6 C7 H72 109.470 3.000 -CLA C6 C7 C8 111.000 3.000 -CLA H71 C7 H72 107.900 3.000 -CLA H71 C7 C8 109.470 3.000 -CLA H72 C7 C8 109.470 3.000 -CLA C7 C8 H8 108.340 3.000 -CLA C7 C8 C9 111.000 3.000 -CLA C7 C8 C10 109.470 3.000 -CLA H8 C8 C9 108.340 3.000 -CLA H8 C8 C10 108.340 3.000 -CLA C9 C8 C10 111.000 3.000 -CLA C8 C9 H93 109.470 3.000 -CLA C8 C9 H92 109.470 3.000 -CLA C8 C9 H91 109.470 3.000 -CLA H93 C9 H92 109.470 3.000 -CLA H93 C9 H91 109.470 3.000 -CLA H92 C9 H91 109.470 3.000 -CLA C8 C10 H101 109.470 3.000 -CLA C8 C10 H102 109.470 3.000 -CLA C8 C10 C11 111.000 3.000 -CLA H101 C10 H102 107.900 3.000 -CLA H101 C10 C11 109.470 3.000 -CLA H102 C10 C11 109.470 3.000 -CLA C10 C11 H111 109.470 3.000 -CLA C10 C11 H112 109.470 3.000 -CLA C10 C11 C12 111.000 3.000 -CLA H111 C11 H112 107.900 3.000 -CLA H111 C11 C12 109.470 3.000 -CLA H112 C11 C12 109.470 3.000 -CLA C11 C12 H121 109.470 3.000 -CLA C11 C12 H122 109.470 3.000 -CLA C11 C12 C13 111.000 3.000 -CLA H121 C12 H122 107.900 3.000 -CLA H121 C12 C13 109.470 3.000 -CLA H122 C12 C13 109.470 3.000 -CLA C12 C13 H13 108.340 3.000 -CLA C12 C13 C14 111.000 3.000 -CLA C12 C13 C15 109.470 3.000 -CLA H13 C13 C14 108.340 3.000 -CLA H13 C13 C15 108.340 3.000 -CLA C14 C13 C15 111.000 3.000 -CLA C13 C14 H143 109.470 3.000 -CLA C13 C14 H142 109.470 3.000 -CLA C13 C14 H141 109.470 3.000 -CLA H143 C14 H142 109.470 3.000 -CLA H143 C14 H141 109.470 3.000 -CLA H142 C14 H141 109.470 3.000 -CLA C13 C15 H151 109.470 3.000 -CLA C13 C15 H152 109.470 3.000 -CLA C13 C15 C16 111.000 3.000 -CLA H151 C15 H152 107.900 3.000 -CLA H151 C15 C16 109.470 3.000 -CLA H152 C15 C16 109.470 3.000 -CLA C15 C16 H161 109.470 3.000 -CLA C15 C16 H162 109.470 3.000 -CLA C15 C16 C17 111.000 3.000 -CLA H161 C16 H162 107.900 3.000 -CLA H161 C16 C17 109.470 3.000 -CLA H162 C16 C17 109.470 3.000 -CLA C16 C17 H171 109.470 3.000 -CLA C16 C17 H172 109.470 3.000 -CLA C16 C17 C18 111.000 3.000 -CLA H171 C17 H172 107.900 3.000 -CLA H171 C17 C18 109.470 3.000 -CLA H172 C17 C18 109.470 3.000 -CLA C17 C18 H18 108.340 3.000 -CLA C17 C18 C20 111.000 3.000 -CLA C17 C18 C19 111.000 3.000 -CLA H18 C18 C20 108.340 3.000 -CLA H18 C18 C19 108.340 3.000 -CLA C20 C18 C19 111.000 3.000 -CLA C18 C20 H203 109.470 3.000 -CLA C18 C20 H202 109.470 3.000 -CLA C18 C20 H201 109.470 3.000 -CLA H203 C20 H202 109.470 3.000 -CLA H203 C20 H201 109.470 3.000 -CLA H202 C20 H201 109.470 3.000 -CLA C18 C19 H193 109.470 3.000 -CLA C18 C19 H192 109.470 3.000 -CLA C18 C19 H191 109.470 3.000 -CLA H193 C19 H192 109.470 3.000 -CLA H193 C19 H191 109.470 3.000 -CLA H192 C19 H191 109.470 3.000 +CLA C1A CHA C4D 128.223 3.00 +CLA C1A CHA CBD 126.054 1.50 +CLA C4D CHA CBD 105.724 1.50 +CLA C4A CHB C1B 126.280 3.00 +CLA C4A CHB HHB 116.721 1.50 +CLA C1B CHB HHB 116.999 3.00 +CLA C4B CHC C1C 124.237 3.00 +CLA C4B CHC HHC 117.882 3.00 +CLA C1C CHC HHC 117.882 3.00 +CLA C4C CHD C1D 124.237 3.00 +CLA C4C CHD HHD 117.882 3.00 +CLA C1D CHD HHD 117.882 3.00 +CLA C1A NA C4A 108.091 1.50 +CLA CHA C1A NA 120.852 1.50 +CLA CHA C1A C2A 125.976 1.50 +CLA NA C1A C2A 113.172 1.50 +CLA C1A C2A C3A 101.706 1.50 +CLA C1A C2A CAA 112.476 3.00 +CLA C1A C2A H2A 110.823 3.00 +CLA C3A C2A CAA 112.326 3.00 +CLA C3A C2A H2A 110.493 3.00 +CLA CAA C2A H2A 108.352 2.14 +CLA C2A C3A C4A 101.953 1.50 +CLA C2A C3A CMA 112.414 1.50 +CLA C2A C3A H3A 110.907 3.00 +CLA C4A C3A CMA 112.951 1.50 +CLA C4A C3A H3A 110.632 3.00 +CLA CMA C3A H3A 106.927 3.00 +CLA CHB C4A NA 124.242 1.50 +CLA CHB C4A C3A 122.183 2.05 +CLA NA C4A C3A 113.574 1.50 +CLA C3A CMA HMA1 109.886 1.50 +CLA C3A CMA HMA2 109.886 1.50 +CLA C3A CMA HMA3 109.886 1.50 +CLA HMA1 CMA HMA2 109.374 2.18 +CLA HMA1 CMA HMA3 109.374 2.18 +CLA HMA2 CMA HMA3 109.374 2.18 +CLA C2A CAA CBA 114.776 1.50 +CLA C2A CAA HAA1 108.647 1.50 +CLA C2A CAA HAA2 108.647 1.50 +CLA CBA CAA HAA1 108.901 1.50 +CLA CBA CAA HAA2 108.901 1.50 +CLA HAA1 CAA HAA2 107.711 1.50 +CLA CAA CBA CGA 112.753 3.00 +CLA CAA CBA HBA1 108.907 1.50 +CLA CAA CBA HBA2 108.907 1.50 +CLA CGA CBA HBA1 108.908 1.50 +CLA CGA CBA HBA2 108.908 1.50 +CLA HBA1 CBA HBA2 107.539 1.50 +CLA CBA CGA O1A 125.336 1.50 +CLA CBA CGA O2A 111.652 1.50 +CLA O1A CGA O2A 123.012 1.56 +CLA CGA O2A C1 116.186 3.00 +CLA C1B NB C4B 105.796 3.00 +CLA CHB C1B NB 122.477 3.00 +CLA CHB C1B C2B 128.232 3.00 +CLA NB C1B C2B 109.291 1.50 +CLA C1B C2B C3B 108.186 3.00 +CLA C1B C2B CMB 126.778 1.50 +CLA C3B C2B CMB 125.036 3.00 +CLA C2B C3B C4B 107.432 3.00 +CLA C2B C3B CAB 125.770 3.00 +CLA C4B C3B CAB 126.798 3.00 +CLA CHC C4B NB 121.757 3.00 +CLA CHC C4B C3B 128.949 3.00 +CLA NB C4B C3B 109.294 2.29 +CLA C2B CMB HMB1 109.572 1.50 +CLA C2B CMB HMB2 109.572 1.50 +CLA C2B CMB HMB3 109.572 1.50 +CLA HMB1 CMB HMB2 109.322 1.87 +CLA HMB1 CMB HMB3 109.322 1.87 +CLA HMB2 CMB HMB3 109.322 1.87 +CLA C3B CAB CBB 127.109 3.00 +CLA C3B CAB HAB 116.019 1.61 +CLA CBB CAB HAB 116.872 2.59 +CLA CAB CBB HBB1 119.970 1.50 +CLA CAB CBB HBB2 119.970 1.50 +CLA HBB1 CBB HBB2 120.061 1.50 +CLA C1C NC C4C 105.249 3.00 +CLA CHC C1C NC 122.751 3.00 +CLA CHC C1C C2C 128.506 3.00 +CLA NC C1C C2C 108.743 1.50 +CLA C1C C2C C3C 108.632 3.00 +CLA C1C C2C CMC 126.624 1.50 +CLA C3C C2C CMC 124.744 3.00 +CLA C2C C3C C4C 108.632 3.00 +CLA C2C C3C CAC 125.891 1.50 +CLA C4C C3C CAC 125.476 3.00 +CLA CHD C4C NC 122.751 3.00 +CLA CHD C4C C3C 128.506 3.00 +CLA NC C4C C3C 108.743 1.50 +CLA C2C CMC HMC1 109.572 1.50 +CLA C2C CMC HMC2 109.572 1.50 +CLA C2C CMC HMC3 109.572 1.50 +CLA HMC1 CMC HMC2 109.322 1.87 +CLA HMC1 CMC HMC3 109.322 1.87 +CLA HMC2 CMC HMC3 109.322 1.87 +CLA C3C CAC CBC 112.705 1.50 +CLA C3C CAC HAC1 109.068 1.50 +CLA C3C CAC HAC2 109.068 1.50 +CLA CBC CAC HAC1 108.996 1.50 +CLA CBC CAC HAC2 108.996 1.50 +CLA HAC1 CAC HAC2 107.849 1.50 +CLA CAC CBC HBC1 109.532 1.50 +CLA CAC CBC HBC2 109.532 1.50 +CLA CAC CBC HBC3 109.532 1.50 +CLA HBC1 CBC HBC2 109.323 2.47 +CLA HBC1 CBC HBC3 109.323 2.47 +CLA HBC2 CBC HBC3 109.323 2.47 +CLA C1D ND C4D 106.332 3.00 +CLA CHD C1D ND 122.578 3.00 +CLA CHD C1D C2D 128.332 3.00 +CLA ND C1D C2D 109.090 1.50 +CLA C1D C2D C3D 107.688 3.00 +CLA C1D C2D CMD 126.278 3.00 +CLA C3D C2D CMD 126.034 2.54 +CLA C2D C3D C4D 108.166 3.00 +CLA C2D C3D CAD 143.238 2.44 +CLA C4D C3D CAD 108.596 3.00 +CLA CHA C4D ND 138.344 3.00 +CLA CHA C4D C3D 112.932 3.00 +CLA ND C4D C3D 108.723 3.00 +CLA C2D CMD HMD1 109.553 1.50 +CLA C2D CMD HMD2 109.553 1.50 +CLA C2D CMD HMD3 109.553 1.50 +CLA HMD1 CMD HMD2 109.464 1.50 +CLA HMD1 CMD HMD3 109.464 1.50 +CLA HMD2 CMD HMD3 109.464 1.50 +CLA C3D CAD OBD 130.496 1.50 +CLA C3D CAD CBD 106.575 1.50 +CLA OBD CAD CBD 122.928 1.50 +CLA CHA CBD CAD 104.366 1.50 +CLA CHA CBD CGD 112.379 1.50 +CLA CHA CBD HBD 109.659 1.50 +CLA CAD CBD CGD 108.936 3.00 +CLA CAD CBD HBD 112.478 3.00 +CLA CGD CBD HBD 108.997 2.84 +CLA CBD CGD O1D 124.250 1.50 +CLA CBD CGD O2D 112.094 1.50 +CLA O1D CGD O2D 123.655 1.75 +CLA CGD O2D CED 116.110 1.50 +CLA O2D CED HED1 109.385 1.50 +CLA O2D CED HED2 109.385 1.50 +CLA O2D CED HED3 109.385 1.50 +CLA HED1 CED HED2 109.526 2.98 +CLA HED1 CED HED3 109.526 2.98 +CLA HED2 CED HED3 109.526 2.98 +CLA O2A C1 C2 109.743 3.00 +CLA O2A C1 H11 109.337 1.50 +CLA O2A C1 H12 109.337 1.50 +CLA C2 C1 H11 109.744 1.70 +CLA C2 C1 H12 109.744 1.70 +CLA H11 C1 H12 108.530 1.50 +CLA C1 C2 C3 126.687 1.50 +CLA C1 C2 H2 116.859 3.00 +CLA C3 C2 H2 116.454 1.50 +CLA C2 C3 C4 123.136 3.00 +CLA C2 C3 C5 121.464 3.00 +CLA C4 C3 C5 115.400 1.50 +CLA C3 C4 H41 109.593 1.50 +CLA C3 C4 H42 109.593 1.50 +CLA C3 C4 H43 109.593 1.50 +CLA H41 C4 H42 109.310 2.16 +CLA H41 C4 H43 109.310 2.16 +CLA H42 C4 H43 109.310 2.16 +CLA C3 C5 C6 113.665 2.18 +CLA C3 C5 H51 108.787 1.50 +CLA C3 C5 H52 108.787 1.50 +CLA C6 C5 H51 108.443 1.50 +CLA C6 C5 H52 108.443 1.50 +CLA H51 C5 H52 107.670 1.50 +CLA C5 C6 C7 113.945 2.56 +CLA C5 C6 H61 108.455 2.25 +CLA C5 C6 H62 108.455 2.25 +CLA C7 C6 H61 108.686 1.50 +CLA C7 C6 H62 108.686 1.50 +CLA H61 C6 H62 107.566 1.82 +CLA C6 C7 C8 113.555 1.50 +CLA C6 C7 H71 108.411 1.50 +CLA C6 C7 H72 108.411 1.50 +CLA C8 C7 H71 108.535 1.50 +CLA C8 C7 H72 108.535 1.50 +CLA H71 C7 H72 107.516 1.50 +CLA C7 C8 C9 111.582 1.50 +CLA C7 C8 C10 112.181 3.00 +CLA C7 C8 H8 106.964 2.50 +CLA C9 C8 C10 111.582 1.50 +CLA C9 C8 H8 108.047 1.59 +CLA C10 C8 H8 106.964 2.50 +CLA C8 C9 H91 109.709 1.50 +CLA C8 C9 H92 109.709 1.50 +CLA C8 C9 H93 109.709 1.50 +CLA H91 C9 H92 109.390 1.50 +CLA H91 C9 H93 109.390 1.50 +CLA H92 C9 H93 109.390 1.50 +CLA C8 C10 C11 113.555 1.50 +CLA C8 C10 H101 108.535 1.50 +CLA C8 C10 H102 108.535 1.50 +CLA C11 C10 H101 108.411 1.50 +CLA C11 C10 H102 108.411 1.50 +CLA H101 C10 H102 107.516 1.50 +CLA C10 C11 C12 114.412 3.00 +CLA C10 C11 H111 108.686 1.50 +CLA C10 C11 H112 108.686 1.50 +CLA C12 C11 H111 108.686 1.50 +CLA C12 C11 H112 108.686 1.50 +CLA H111 C11 H112 107.566 1.82 +CLA C11 C12 C13 113.555 1.50 +CLA C11 C12 H121 108.411 1.50 +CLA C11 C12 H122 108.411 1.50 +CLA C13 C12 H121 108.535 1.50 +CLA C13 C12 H122 108.535 1.50 +CLA H121 C12 H122 107.516 1.50 +CLA C12 C13 C14 111.582 1.50 +CLA C12 C13 C15 112.181 3.00 +CLA C12 C13 H13 106.964 2.50 +CLA C14 C13 C15 111.582 1.50 +CLA C14 C13 H13 108.047 1.59 +CLA C15 C13 H13 106.964 2.50 +CLA C13 C14 H141 109.709 1.50 +CLA C13 C14 H142 109.709 1.50 +CLA C13 C14 H143 109.709 1.50 +CLA H141 C14 H142 109.390 1.50 +CLA H141 C14 H143 109.390 1.50 +CLA H142 C14 H143 109.390 1.50 +CLA C13 C15 C16 113.555 1.50 +CLA C13 C15 H151 108.535 1.50 +CLA C13 C15 H152 108.535 1.50 +CLA C16 C15 H151 108.411 1.50 +CLA C16 C15 H152 108.411 1.50 +CLA H151 C15 H152 107.516 1.50 +CLA C15 C16 C17 114.412 3.00 +CLA C15 C16 H161 108.686 1.50 +CLA C15 C16 H162 108.686 1.50 +CLA C17 C16 H161 108.686 1.50 +CLA C17 C16 H162 108.686 1.50 +CLA H161 C16 H162 107.566 1.82 +CLA C16 C17 C18 115.401 1.50 +CLA C16 C17 H171 108.411 1.50 +CLA C16 C17 H172 108.411 1.50 +CLA C18 C17 H171 108.450 1.50 +CLA C18 C17 H172 108.450 1.50 +CLA H171 C17 H172 107.516 1.50 +CLA C17 C18 C19 111.499 3.00 +CLA C17 C18 C20 111.499 3.00 +CLA C17 C18 H18 107.743 1.50 +CLA C19 C18 C20 110.647 1.82 +CLA C19 C18 H18 107.962 1.81 +CLA C20 C18 H18 107.962 1.81 +CLA C18 C19 H191 109.527 1.50 +CLA C18 C19 H192 109.527 1.50 +CLA C18 C19 H193 109.527 1.50 +CLA H191 C19 H192 109.390 1.50 +CLA H191 C19 H193 109.390 1.50 +CLA H192 C19 H193 109.390 1.50 +CLA C18 C20 H201 109.527 1.50 +CLA C18 C20 H202 109.527 1.50 +CLA C18 C20 H203 109.527 1.50 +CLA H201 C20 H202 109.390 1.50 +CLA H201 C20 H203 109.390 1.50 +CLA H202 C20 H203 109.390 1.50 +CLA NA MG NB 90.0 5.0 +CLA NA MG NC 180.0 5.0 +CLA NA MG ND 90.0 5.0 +CLA NB MG NC 90.0 5.0 +CLA NB MG ND 180.0 5.0 +CLA NC MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -758,76 +894,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CLA var_1 O1D CGD O2D CED 5.404 20.000 1 -CLA var_2 CGD O2D CED HED1 -179.970 20.000 1 -CLA var_3 O1D CGD CBD CHA 11.365 20.000 3 -CLA CONST_1 CGD CBD CAD C3D 0.000 0.000 0 -CLA CONST_2 CBD CAD C3D C4D -9.633 0.000 0 -CLA CONST_3 CAD C3D C2D C1D -176.431 0.000 0 -CLA var_4 C3D C2D CMD HMD1 0.346 20.000 1 -CLA CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -CLA var_5 C2D C1D CHD C4C 174.837 20.000 1 -CLA var_6 C1D CHD C4C NC -0.611 20.000 1 -CLA CONST_5 CAD C3D C4D ND -179.304 0.000 0 -CLA CONST_6 C3D C4D ND MG 0.000 0.000 0 -CLA CONST_7 C4D ND C1D C2D 3.744 0.000 0 -CLA var_7 C4D ND MG NB 100.727 20.000 1 -CLA var_8 ND MG NA C1A -12.812 20.000 1 -CLA var_9 ND MG NC C4C 12.615 20.000 1 -CLA CONST_8 MG NC C1C C2C -170.675 0.000 0 -CLA CONST_9 MG NC C4C C3C 172.599 0.000 0 -CLA CONST_10 NC C4C C3C C2C 0.000 0.000 0 -CLA var_10 C4C C3C CAC CBC 102.317 20.000 2 -CLA var_11 C3C CAC CBC HBC1 -179.932 20.000 3 -CLA CONST_11 C4C C3C C2C C1C 0.000 0.000 0 -CLA var_12 C3C C2C CMC HMC1 1.690 20.000 1 -CLA CONST_12 C3C C2C C1C CHC 180.000 0.000 0 -CLA var_13 C2C C1C CHC C4B -179.283 20.000 1 -CLA var_14 C1C CHC C4B NB 1.634 20.000 1 -CLA var_15 ND MG NB C4B 94.164 20.000 1 -CLA CONST_13 MG NB C1B C2B -167.410 0.000 0 -CLA CONST_14 MG NB C4B C3B 166.865 0.000 0 -CLA CONST_15 NB C4B C3B C2B 0.000 0.000 0 -CLA var_16 C4B C3B CAB CBB 4.619 20.000 1 -CLA CONST_16 C3B CAB CBB HBB1 0.001 0.000 0 -CLA CONST_17 C4B C3B C2B C1B 0.000 0.000 0 -CLA var_17 C3B C2B CMB HMB1 -1.369 20.000 1 -CLA CONST_18 C3B C2B C1B CHB 180.000 0.000 0 -CLA var_18 C2B C1B CHB C4A 176.446 20.000 1 -CLA var_19 C1B CHB C4A NA -1.355 20.000 1 -CLA var_20 CGD CBD CHA C1A 54.851 20.000 1 -CLA CONST_19 CBD CHA C4D C3D 4.461 0.000 0 -CLA var_21 CBD CHA C1A NA 178.670 20.000 1 -CLA var_22 CHA C1A C2A C3A -177.426 20.000 3 -CLA CONST_20 CHA C1A NA C4A 180.000 0.000 0 -CLA CONST_21 C1A NA C4A C3A 0.000 0.000 0 -CLA var_23 NA C4A C3A C2A 8.644 20.000 3 -CLA var_24 C4A C3A CMA HMA1 -65.476 20.000 3 -CLA var_25 C4A C3A C2A CAA 113.720 20.000 3 -CLA var_26 C3A C2A CAA CBA 69.873 20.000 3 -CLA var_27 C2A CAA CBA CGA 55.606 20.000 3 -CLA var_28 CAA CBA CGA O2A -120.523 20.000 3 -CLA var_29 CBA CGA O2A C1 166.927 20.000 1 -CLA var_30 CGA O2A C1 C2 -80.006 20.000 1 -CLA var_31 O2A C1 C2 C3 -101.781 20.000 1 -CLA CONST_22 C1 C2 C3 C5 -177.177 0.000 0 -CLA var_32 C2 C3 C4 H41 -179.929 20.000 1 -CLA var_33 C2 C3 C5 C6 75.542 20.000 3 -CLA var_34 C3 C5 C6 C7 97.580 20.000 3 -CLA var_35 C5 C6 C7 C8 -178.374 20.000 3 -CLA var_36 C6 C7 C8 C10 70.135 20.000 3 -CLA var_37 C7 C8 C9 H91 179.957 20.000 3 -CLA var_38 C7 C8 C10 C11 56.328 20.000 3 -CLA var_39 C8 C10 C11 C12 176.669 20.000 3 -CLA var_40 C10 C11 C12 C13 156.131 20.000 3 -CLA var_41 C11 C12 C13 C15 -67.452 20.000 3 -CLA var_42 C12 C13 C14 H141 179.977 20.000 3 -CLA var_43 C12 C13 C15 C16 -41.015 20.000 3 -CLA var_44 C13 C15 C16 C17 -71.688 20.000 3 -CLA var_45 C15 C16 C17 C18 -179.126 20.000 3 -CLA var_46 C16 C17 C18 C19 176.038 20.000 3 -CLA var_47 C17 C18 C20 H201 -179.934 20.000 3 -CLA var_48 C17 C18 C19 H191 179.982 20.000 3 +CLA sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 +CLA sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 +CLA sp2_sp3_23 C1A CHA CBD CGD -60.000 20.0 6 +CLA sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 +CLA sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 +CLA sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 +CLA sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +CLA sp2_sp2_83 CBA CGA O2A C1 180.000 5.0 2 +CLA sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 +CLA const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 +CLA const_85 C3B C4B NB C1B 0.000 0.0 1 +CLA const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 +CLA const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 +CLA const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 +CLA const_12 CMB C2B C3B CAB 0.000 0.0 1 +CLA sp2_sp3_31 C1B C2B CMB HMB1 150.000 20.0 6 +CLA const_13 C2B C3B C4B NB 0.000 0.0 1 +CLA const_16 CAB C3B C4B CHC 0.000 0.0 1 +CLA sp2_sp2_87 C2B C3B CAB CBB 180.000 5.0 2 +CLA sp2_sp2_90 C4B C3B CAB HAB 180.000 5.0 2 +CLA sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 +CLA sp2_sp2_64 NB C1B CHB HHB 180.000 5.0 2 +CLA sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 +CLA sp2_sp2_60 NA C4A CHB HHB 180.000 5.0 2 +CLA sp2_sp2_91 C3B CAB CBB HBB1 180.000 5.0 2 +CLA sp2_sp2_94 HAB CAB CBB HBB2 180.000 5.0 2 +CLA const_17 C2C C1C NC C4C 0.000 0.0 1 +CLA const_95 C3C C4C NC C1C 0.000 0.0 1 +CLA const_19 NC C1C C2C C3C 0.000 0.0 1 +CLA const_22 CHC C1C C2C CMC 0.000 0.0 1 +CLA const_23 C1C C2C C3C C4C 0.000 0.0 1 +CLA const_26 CMC C2C C3C CAC 0.000 0.0 1 +CLA sp2_sp3_37 C1C C2C CMC HMC1 150.000 20.0 6 +CLA const_27 C2C C3C C4C NC 0.000 0.0 1 +CLA const_30 CAC C3C C4C CHD 0.000 0.0 1 +CLA sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 +CLA sp3_sp3_40 C3C CAC CBC HBC1 180.000 10.0 3 +CLA sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 +CLA sp2_sp2_68 NB C4B CHC HHC 180.000 5.0 2 +CLA sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 +CLA sp2_sp2_72 NC C1C CHC HHC 180.000 5.0 2 +CLA const_31 C2D C1D ND C4D 0.000 0.0 1 +CLA const_97 C3D C4D ND C1D 0.000 0.0 1 +CLA const_33 ND C1D C2D C3D 0.000 0.0 1 +CLA const_36 CHD C1D C2D CMD 0.000 0.0 1 +CLA const_37 C1D C2D C3D C4D 0.000 0.0 1 +CLA const_40 CMD C2D C3D CAD 0.000 0.0 1 +CLA sp2_sp3_49 C1D C2D CMD HMD1 150.000 20.0 6 +CLA const_41 C2D C3D C4D ND 0.000 0.0 1 +CLA const_44 CAD C3D C4D CHA 0.000 0.0 1 +CLA sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 +CLA sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 +CLA sp2_sp3_17 OBD CAD CBD CGD -60.000 20.0 6 +CLA sp2_sp3_55 O1D CGD CBD CHA 0.000 20.0 6 +CLA sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 +CLA sp2_sp2_76 NC C4C CHD HHD 180.000 5.0 2 +CLA sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 +CLA sp2_sp2_80 ND C1D CHD HHD 180.000 5.0 2 +CLA sp2_sp2_99 CBD CGD O2D CED 180.000 5.0 2 +CLA sp3_sp3_50 HED1 CED O2D CGD -60.000 20.0 3 +CLA sp2_sp3_62 C3 C2 C1 O2A 120.000 20.0 6 +CLA sp2_sp2_101 C1 C2 C3 C5 180.000 5.0 2 +CLA sp2_sp2_104 H2 C2 C3 C4 180.000 5.0 2 +CLA sp2_sp3_67 C2 C3 C4 H41 0.000 20.0 6 +CLA sp2_sp3_74 C2 C3 C5 C6 120.000 20.0 6 +CLA sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 +CLA sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 +CLA sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +CLA sp2_sp2_81 C3A C4A NA C1A 0.000 5.0 1 +CLA sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 +CLA sp3_sp3_80 C7 C8 C9 H91 180.000 10.0 3 +CLA sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 +CLA sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 +CLA sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 +CLA sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 +CLA sp3_sp3_125 C12 C13 C14 H141 180.000 10.0 3 +CLA sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 +CLA sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 +CLA sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 +CLA sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 +CLA sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 +CLA sp3_sp3_170 C17 C18 C19 H191 180.000 10.0 3 +CLA sp3_sp3_182 C17 C18 C20 H201 60.000 10.0 3 +CLA sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 +CLA sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 +CLA sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +CLA sp3_sp3_19 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -837,99 +990,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CLA chir_01 C2A C1A C3A CAA positiv -CLA chir_02 C3A C2A C4A CMA negativ -CLA chir_03 ND MG C1D C4D positiv -CLA chir_04 CBD CHA CAD CGD positiv -CLA chir_05 C8 C7 C9 C10 negativ -CLA chir_06 C13 C12 C14 C15 positiv -CLA chir_07 C18 C17 C19 C20 negativ +CLA chir_1 C2A C1A C3A CAA positive +CLA chir_2 C3A C4A C2A CMA positive +CLA chir_3 CBD CGD CAD CHA negative +CLA chir_4 C8 C7 C10 C9 negative +CLA chir_5 C13 C12 C15 C14 negative +CLA chir_6 C18 C17 C19 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CLA plan-1 CHA 0.020 -CLA plan-1 C1A 0.020 -CLA plan-1 C4D 0.020 -CLA plan-1 CBD 0.020 -CLA plan-1 CAD 0.020 -CLA plan-1 ND 0.020 -CLA plan-1 C3D 0.020 -CLA plan-1 OBD 0.020 -CLA plan-1 C1D 0.020 -CLA plan-1 C2D 0.020 -CLA plan-1 CHD 0.020 -CLA plan-1 CMD 0.020 -CLA plan-1 HHD 0.020 -CLA plan-2 CHB 0.020 -CLA plan-2 C4A 0.020 -CLA plan-2 C1B 0.020 -CLA plan-2 HHB 0.020 -CLA plan-3 CHC 0.020 -CLA plan-3 C4B 0.020 -CLA plan-3 C1C 0.020 -CLA plan-3 HHC 0.020 -CLA plan-4 CHD 0.020 -CLA plan-4 C4C 0.020 -CLA plan-4 C1D 0.020 -CLA plan-4 HHD 0.020 -CLA plan-5 NA 0.020 -CLA plan-5 MG 0.020 -CLA plan-5 C1A 0.020 -CLA plan-5 C4A 0.020 -CLA plan-6 C1A 0.020 -CLA plan-6 CHA 0.020 -CLA plan-6 NA 0.020 -CLA plan-6 C2A 0.020 -CLA plan-7 C4A 0.020 -CLA plan-7 CHB 0.020 -CLA plan-7 NA 0.020 -CLA plan-7 C3A 0.020 -CLA plan-7 HHB 0.020 -CLA plan-8 CGA 0.020 -CLA plan-8 CBA 0.020 -CLA plan-8 O1A 0.020 -CLA plan-8 O2A 0.020 -CLA plan-9 NB 0.020 -CLA plan-9 MG 0.020 -CLA plan-9 C1B 0.020 -CLA plan-9 C4B 0.020 -CLA plan-9 C2B 0.020 -CLA plan-9 C3B 0.020 -CLA plan-9 CHB 0.020 -CLA plan-9 CMB 0.020 -CLA plan-9 CAB 0.020 -CLA plan-9 CHC 0.020 -CLA plan-9 HHB 0.020 -CLA plan-9 HAB 0.020 -CLA plan-9 HHC 0.020 -CLA plan-10 CAB 0.020 -CLA plan-10 C3B 0.020 -CLA plan-10 CBB 0.020 -CLA plan-10 HAB 0.020 -CLA plan-10 HBB1 0.020 -CLA plan-10 HBB2 0.020 -CLA plan-11 NC 0.020 -CLA plan-11 MG 0.020 -CLA plan-11 C1C 0.020 -CLA plan-11 C4C 0.020 -CLA plan-11 C2C 0.020 -CLA plan-11 C3C 0.020 -CLA plan-11 CHC 0.020 -CLA plan-11 CMC 0.020 -CLA plan-11 CAC 0.020 -CLA plan-11 CHD 0.020 -CLA plan-11 HHC 0.020 -CLA plan-11 HHD 0.020 -CLA plan-12 CGD 0.020 -CLA plan-12 CBD 0.020 -CLA plan-12 O1D 0.020 -CLA plan-12 O2D 0.020 -CLA plan-13 C2 0.020 -CLA plan-13 C1 0.020 -CLA plan-13 C3 0.020 -CLA plan-13 H2 0.020 -CLA plan-13 C4 0.020 -CLA plan-13 C5 0.020 +CLA plan-1 C1B 0.020 +CLA plan-1 C2B 0.020 +CLA plan-1 C3B 0.020 +CLA plan-1 C4B 0.020 +CLA plan-1 CAB 0.020 +CLA plan-1 CHB 0.020 +CLA plan-1 CHC 0.020 +CLA plan-1 CMB 0.020 +CLA plan-1 NB 0.020 +CLA plan-2 C1C 0.020 +CLA plan-2 C2C 0.020 +CLA plan-2 C3C 0.020 +CLA plan-2 C4C 0.020 +CLA plan-2 CAC 0.020 +CLA plan-2 CHC 0.020 +CLA plan-2 CHD 0.020 +CLA plan-2 CMC 0.020 +CLA plan-2 NC 0.020 +CLA plan-3 C1D 0.020 +CLA plan-3 C2D 0.020 +CLA plan-3 C3D 0.020 +CLA plan-3 C4D 0.020 +CLA plan-3 CAD 0.020 +CLA plan-3 CHA 0.020 +CLA plan-3 CHD 0.020 +CLA plan-3 CMD 0.020 +CLA plan-3 ND 0.020 +CLA plan-4 C1A 0.020 +CLA plan-4 C4D 0.020 +CLA plan-4 CBD 0.020 +CLA plan-4 CHA 0.020 +CLA plan-5 C1B 0.020 +CLA plan-5 C4A 0.020 +CLA plan-5 CHB 0.020 +CLA plan-5 HHB 0.020 +CLA plan-6 C1C 0.020 +CLA plan-6 C4B 0.020 +CLA plan-6 CHC 0.020 +CLA plan-6 HHC 0.020 +CLA plan-7 C1D 0.020 +CLA plan-7 C4C 0.020 +CLA plan-7 CHD 0.020 +CLA plan-7 HHD 0.020 +CLA plan-8 C1A 0.020 +CLA plan-8 C2A 0.020 +CLA plan-8 CHA 0.020 +CLA plan-8 NA 0.020 +CLA plan-9 C3A 0.020 +CLA plan-9 C4A 0.020 +CLA plan-9 CHB 0.020 +CLA plan-9 NA 0.020 +CLA plan-10 CBA 0.020 +CLA plan-10 CGA 0.020 +CLA plan-10 O1A 0.020 +CLA plan-10 O2A 0.020 +CLA plan-11 C3B 0.020 +CLA plan-11 CAB 0.020 +CLA plan-11 CBB 0.020 +CLA plan-11 HAB 0.020 +CLA plan-12 CAB 0.020 +CLA plan-12 CBB 0.020 +CLA plan-12 HBB1 0.020 +CLA plan-12 HBB2 0.020 +CLA plan-13 C3D 0.020 +CLA plan-13 CAD 0.020 +CLA plan-13 CBD 0.020 +CLA plan-13 OBD 0.020 +CLA plan-14 CBD 0.020 +CLA plan-14 CGD 0.020 +CLA plan-14 O1D 0.020 +CLA plan-14 O2D 0.020 +CLA plan-15 C1 0.020 +CLA plan-15 C2 0.020 +CLA plan-15 C3 0.020 +CLA plan-15 H2 0.020 +CLA plan-16 C2 0.020 +CLA plan-16 C3 0.020 +CLA plan-16 C4 0.020 +CLA plan-16 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CLA ring-1 CHA NO +CLA ring-1 C3D NO +CLA ring-1 C4D NO +CLA ring-1 CAD NO +CLA ring-1 CBD NO +CLA ring-2 NB YES +CLA ring-2 C1B YES +CLA ring-2 C2B YES +CLA ring-2 C3B YES +CLA ring-2 C4B YES +CLA ring-3 NC YES +CLA ring-3 C1C YES +CLA ring-3 C2C YES +CLA ring-3 C3C YES +CLA ring-3 C4C YES +CLA ring-4 ND YES +CLA ring-4 C1D YES +CLA ring-4 C2D YES +CLA ring-4 C3D YES +CLA ring-4 C4D YES +CLA ring-5 NA NO +CLA ring-5 C1A NO +CLA ring-5 C2A NO +CLA ring-5 C3A NO +CLA ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLA acedrg 290 "dictionary generator" +CLA acedrg_database 12 "data source" +CLA rdkit 2019.09.1 "Chemoinformatics tool" +CLA servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CLA servalcat 0.4.62 'optimization tool' diff --git a/c/CLF.cif b/c/CLF.cif index a9c10a5473..576e83309f 100644 --- a/c/CLF.cif +++ b/c/CLF.cif @@ -7,67 +7,295 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLF CLF 'FE(8)-S(7) CLUSTER ' NON-POLYMER 21 15 . +CLF CLF clf NON-POLYMER 1 1 '.' data_comp_CLF +_chem_comp.id CLF +_chem_comp.name "FE(8)-S(7) CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe8 S7" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 671.215 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CLF +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1QGU +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -CLF S4B S ST 0.000 0.796 0.739 -0.585 -CLF FE5 FE FE 0.000 2.640 1.926 -0.067 -CLF FE7 FE FE 0.000 0.696 2.671 -1.962 -CLF S2B S ST 0.000 2.196 4.078 -0.804 -CLF FE8 FE FE 0.000 2.392 0.533 -2.127 -CLF S3B S ST 0.000 1.938 2.111 -3.858 -CLF FE6 FE FE 0.000 3.513 2.873 -2.278 -CLF S1 S S 0.000 4.612 0.959 -1.096 -CLF FE4 FE FE 0.000 4.592 0.149 1.154 -CLF S4A S ST 0.000 3.249 -1.676 1.341 -CLF FE2 FE FE 0.000 4.048 -1.445 -0.775 -CLF S3A S ST 0.000 6.684 -0.375 1.748 -CLF FE1 FE FE 0.000 6.365 -0.570 -0.491 -CLF FE3 FE FE 0.000 5.428 -2.370 1.422 -CLF S2A S ST 0.000 5.896 -2.815 -0.809 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CLF FE1 FE1 FE FE 0 0 N N N N N N 104.798 -12.323 32.528 FE1 CLF 1 +CLF FE2 FE2 FE FE 0 0 N N N N N N 102.595 -12.949 31.542 FE2 CLF 2 +CLF FE3 FE3 FE FE 0 0 N N N N N N 103.157 -14.014 34.020 FE3 CLF 3 +CLF FE4 FE4 FE FE 0 0 N N N N N N 102.697 -11.421 33.595 FE4 CLF 4 +CLF S1 S1 S S 0 1 N N N N N N 103.469 -10.618 31.479 S1 CLF 5 +CLF S2A S2A S S 0 1 N N N N N N 104.222 -14.506 32.015 S2A CLF 6 +CLF S4A S4A S S 0 1 N N N N N N 101.183 -13.094 33.318 S4A CLF 7 +CLF S3A S3A S S 0 1 N N N N N N 104.453 -12.163 34.766 S3A CLF 8 +CLF FE5 FE5 FE FE 0 0 N N N N N N 101.387 -9.448 31.907 FE5 CLF 9 +CLF FE6 FE6 FE FE 0 0 N N N N N N 102.971 -8.599 30.085 FE6 CLF 10 +CLF FE7 FE7 FE FE 0 0 N N N N N N 100.182 -8.502 29.545 FE7 CLF 11 +CLF FE8 FE8 FE FE 0 0 N N N N N N 101.626 -10.807 29.823 FE8 CLF 12 +CLF S2B S2B S S 0 1 N N N N N N 101.403 -7.261 31.140 S2B CLF 13 +CLF S3B S3B S S 0 1 N N N N N N 101.870 -9.190 28.086 S3B CLF 14 +CLF S4B S4B S S 0 1 N N N N N N 99.672 -10.434 30.829 S4B CLF 15 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLF FE1 S1 metal 2.389 0.020 2.389 0.020 -CLF FE1 S2A metal 2.308 0.020 2.308 0.020 -CLF FE1 S3A metal 2.311 0.020 2.311 0.020 -CLF FE2 S1 metal 2.480 0.020 2.480 0.020 -CLF FE2 S2A metal 2.296 0.020 2.296 0.020 -CLF FE2 S4A metal 2.277 0.020 2.277 0.020 -CLF S2A FE3 metal 2.291 0.020 2.291 0.020 -CLF FE3 S4A metal 2.265 0.020 2.265 0.020 -CLF FE3 S3A metal 2.313 0.020 2.313 0.020 -CLF FE4 S1 metal 2.366 0.020 2.366 0.020 -CLF S4A FE4 metal 2.287 0.020 2.287 0.020 -CLF S3A FE4 metal 2.296 0.020 2.296 0.020 -CLF S1 FE5 metal 2.570 0.020 2.570 0.020 -CLF S1 FE6 metal 2.560 0.020 2.560 0.020 -CLF S1 FE8 metal 2.346 0.020 2.346 0.020 -CLF FE5 S2B metal 2.450 0.020 2.450 0.020 -CLF FE5 S4B metal 2.219 0.020 2.219 0.020 -CLF FE6 S2B metal 2.580 0.020 2.580 0.020 -CLF FE6 S3B metal 2.313 0.020 2.313 0.020 -CLF S2B FE7 metal 2.309 0.020 2.309 0.020 -CLF FE7 S3B metal 2.320 0.020 2.320 0.020 -CLF FE7 S4B metal 2.289 0.020 2.289 0.020 -CLF S3B FE8 metal 2.283 0.020 2.283 0.020 -CLF FE8 S4B metal 2.324 0.020 2.324 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CLF FE1 S1 SING N N 1 2.27 0.04 2.27 0.04 +CLF FE1 S2A SING N N 2 2.27 0.04 2.27 0.04 +CLF FE1 S3A SING N N 3 2.27 0.04 2.27 0.04 +CLF FE2 S1 SING N N 4 2.27 0.04 2.27 0.04 +CLF FE2 S2A SING N N 5 2.28 0.04 2.28 0.04 +CLF FE2 S4A SING N N 6 2.27 0.04 2.27 0.04 +CLF FE3 S2A SING N N 7 2.27 0.04 2.27 0.04 +CLF FE3 S4A SING N N 8 2.27 0.04 2.27 0.04 +CLF FE3 S3A SING N N 9 2.27 0.04 2.27 0.04 +CLF FE4 S1 SING N N 10 2.28 0.04 2.28 0.04 +CLF FE4 S4A SING N N 11 2.28 0.04 2.28 0.04 +CLF FE4 S3A SING N N 12 2.27 0.04 2.27 0.04 +CLF S1 FE5 SING N N 13 2.27 0.04 2.27 0.04 +CLF S1 FE6 SING N N 14 2.28 0.04 2.28 0.04 +CLF S1 FE8 SING N N 15 2.27 0.04 2.27 0.04 +CLF FE5 S2B SING N N 16 2.28 0.04 2.28 0.04 +CLF FE5 S4B SING N N 17 2.28 0.04 2.28 0.04 +CLF FE6 S2B SING N N 18 2.28 0.04 2.28 0.04 +CLF FE6 S3B SING N N 19 2.28 0.04 2.28 0.04 +CLF FE7 S2B SING N N 20 2.27 0.04 2.27 0.04 +CLF FE7 S3B SING N N 21 2.27 0.04 2.27 0.04 +CLF FE7 S4B SING N N 22 2.28 0.04 2.28 0.04 +CLF FE8 S3B SING N N 23 2.27 0.04 2.27 0.04 +CLF FE8 S4B SING N N 24 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CLF InChI InChI 1.06 InChI=1S/8Fe.7S +CLF InChIKey InChI 1.06 JKVMXLBGZBULKV-UHFFFAOYSA-N +CLF SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4 +CLF SMILES CACTVS 3.385 S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4 +CLF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71" +CLF SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CLF 'Create component' 1999-07-08 RCSB +CLF 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CLF FE1 Fe 0.000 0.000 1 +CLF FE2 Fe 1.894 0.638 2 +CLF FE3 Fe 0.394 2.138 3 +CLF FE4 Fe 1.500 1.500 4 +CLF S1 S 1.500 0.000 5 +CLF S2A S 0.394 0.638 6 +CLF S4A S 1.894 2.138 7 +CLF S3A S 0.000 1.500 8 +CLF FE5 Fe 0.677 -2.010 9 +CLF FE6 Fe 2.688 -1.333 10 +CLF FE7 Fe 1.355 -4.021 11 +CLF FE8 Fe 2.010 0.677 12 +CLF S2B S 2.021 -2.677 13 +CLF S3B S 3.354 0.011 14 +CLF S4B S 0.011 -3.354 15 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CLF FE1 S1 SINGLE NONE 1 +CLF S2A FE1 SINGLE BEGINWEDGE 2 +CLF S3A FE1 SINGLE BEGINDASH 3 +CLF FE2 S1 SINGLE NONE 4 +CLF FE2 S2A SINGLE NONE 5 +CLF S4A FE2 SINGLE BEGINDASH 6 +CLF FE3 S2A SINGLE NONE 7 +CLF FE3 S4A SINGLE NONE 8 +CLF FE3 S3A SINGLE NONE 9 +CLF FE4 S1 SINGLE NONE 10 +CLF FE4 S4A SINGLE NONE 11 +CLF FE4 S3A SINGLE NONE 12 +CLF S1 FE5 SINGLE NONE 13 +CLF S1 FE6 SINGLE NONE 14 +CLF S1 FE8 SINGLE NONE 15 +CLF S2B FE5 SINGLE BEGINDASH 16 +CLF S4B FE5 SINGLE BEGINWEDGE 17 +CLF FE6 S2B SINGLE NONE 18 +CLF S3B FE6 SINGLE BEGINWEDGE 19 +CLF FE7 S2B SINGLE NONE 20 +CLF FE7 S3B SINGLE NONE 21 +CLF FE7 S4B SINGLE NONE 22 +CLF FE8 S3B SINGLE NONE 23 +CLF FE8 S4B SINGLE NONE 24 + +_pdbe_chem_comp_substructure.comp_id CLF +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'[S@]12[Fe]3[S@@]4[Fe]5[S@@]([Fe]1S3516[Fe]3[S@]5[Fe]1[S@]1[Fe]6[S@@]3[Fe]51)[Fe]24' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8Fe.7S +_pdbe_chem_comp_substructure.substructure_inchikeys JKVMXLBGZBULKV-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +CLF FE1 S1 1 +CLF FE2 S1 1 +CLF FE3 S1 1 +CLF FE4 S1 1 +CLF S1 S1 1 +CLF S2A S1 1 +CLF S4A S1 1 +CLF S3A S1 1 +CLF FE5 S1 1 +CLF FE6 S1 1 +CLF FE7 S1 1 +CLF FE8 S1 1 +CLF S2B S1 1 +CLF S3B S1 1 +CLF S4B S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id CLF +_pdbe_chem_comp_rdkit_properties.exactmw 671.284 +_pdbe_chem_comp_rdkit_properties.amw 671.229 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 15 +_pdbe_chem_comp_rdkit_properties.NumAtoms 15 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 15 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 115.473 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.517 +_pdbe_chem_comp_rdkit_properties.CrippenMR 53.137 +_pdbe_chem_comp_rdkit_properties.chi0v 20.235 +_pdbe_chem_comp_rdkit_properties.chi1v 42.849 +_pdbe_chem_comp_rdkit_properties.chi2v 420.750 +_pdbe_chem_comp_rdkit_properties.chi3v 420.750 +_pdbe_chem_comp_rdkit_properties.chi4v 1128.970 +_pdbe_chem_comp_rdkit_properties.chi0n 5.686 +_pdbe_chem_comp_rdkit_properties.chi1n 3.464 +_pdbe_chem_comp_rdkit_properties.chi2n 2.750 +_pdbe_chem_comp_rdkit_properties.chi3n 2.750 +_pdbe_chem_comp_rdkit_properties.chi4n 2.229 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.606 +_pdbe_chem_comp_rdkit_properties.kappa1 9.794 +_pdbe_chem_comp_rdkit_properties.kappa2 1.958 +_pdbe_chem_comp_rdkit_properties.kappa3 0.371 +_pdbe_chem_comp_rdkit_properties.Phi 1.278 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +CLF UniChem PDBe 1CL +CLF UniChem PDBe CLF + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +CLF FE1 -1.033 0.687 1.229 ETKDGv3 1 +CLF FE2 -1.218 1.281 -1.063 ETKDGv3 2 +CLF FE3 -3.593 0.668 0.218 ETKDGv3 3 +CLF FE4 -1.729 -0.905 -0.902 ETKDGv3 4 +CLF S1 -0.043 0.091 -0.661 ETKDGv3 5 +CLF S2A -1.958 0.081 0.533 ETKDGv3 6 +CLF S4A -1.956 -0.509 -0.220 ETKDGv3 7 +CLF S3A -1.984 -0.276 0.089 ETKDGv3 8 +CLF FE5 1.078 -0.948 -1.574 ETKDGv3 9 +CLF FE6 1.212 -1.121 0.780 ETKDGv3 10 +CLF FE7 3.582 -0.742 -0.435 ETKDGv3 11 +CLF FE8 1.655 1.091 -0.788 ETKDGv3 12 +CLF S2B 2.049 -0.220 0.176 ETKDGv3 13 +CLF S3B 1.990 0.328 -0.262 ETKDGv3 14 +CLF S4B 1.949 0.493 -0.387 ETKDGv3 15 loop_ _chem_comp_angle.comp_id @@ -76,123 +304,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLF FE5 S4B FE7 76.331 3.000 -CLF FE5 S4B FE8 64.412 3.000 -CLF FE7 S4B FE8 73.283 3.000 -CLF S4B FE5 S1 108.890 3.000 -CLF S4B FE5 S2B 100.630 3.000 -CLF S1 FE5 S2B 120.600 3.000 -CLF S4B FE7 S2B 102.840 3.000 -CLF S4B FE7 S3B 103.220 3.000 -CLF S2B FE7 S3B 105.900 3.000 -CLF FE7 S2B FE5 71.620 3.000 -CLF FE7 S2B FE6 70.990 3.000 -CLF FE5 S2B FE6 59.570 3.000 -CLF S4B FE8 S3B 103.270 3.000 -CLF S4B FE8 S1 113.250 3.000 -CLF S3B FE8 S1 122.530 3.000 -CLF FE8 S3B FE6 60.010 3.000 -CLF FE8 S3B FE7 73.460 3.000 -CLF FE6 S3B FE7 75.810 3.000 -CLF S3B FE6 S1 112.790 3.000 -CLF S3B FE6 S2B 97.990 3.000 -CLF S1 FE6 S2B 116.090 3.000 -CLF FE8 S1 FE4 108.400 3.000 -CLF FE8 S1 FE1 134.560 3.000 -CLF FE8 S1 FE2 75.140 3.000 -CLF FE8 S1 FE5 58.870 3.000 -CLF FE8 S1 FE6 55.700 3.000 -CLF FE1 S1 FE2 62.200 3.000 -CLF FE1 S1 FE5 139.850 3.000 -CLF FE2 S1 FE5 99.410 3.000 -CLF FE1 S1 FE6 160.310 3.000 -CLF FE2 S1 FE6 130.810 3.000 -CLF FE5 S1 FE6 58.350 3.000 -CLF FE4 S1 FE1 67.040 3.000 -CLF FE4 S1 FE2 63.870 3.000 -CLF FE4 S1 FE5 72.810 3.000 -CLF FE4 S1 FE6 129.970 3.000 -CLF S1 FE4 S4A 112.160 3.000 -CLF S1 FE4 S3A 106.950 3.000 -CLF S4A FE4 S3A 105.380 3.000 -CLF FE4 S4A FE2 68.460 3.000 -CLF FE4 S4A FE3 73.280 3.000 -CLF FE2 S4A FE3 74.390 3.000 -CLF S4A FE2 S1 108.320 3.000 -CLF S4A FE2 S2A 102.140 3.000 -CLF S1 FE2 S2A 112.270 3.000 -CLF FE4 S3A FE1 69.510 3.000 -CLF FE4 S3A FE3 72.230 3.000 -CLF FE1 S3A FE3 74.410 3.000 -CLF S3A FE1 S1 105.700 3.000 -CLF S3A FE1 S2A 101.850 3.000 -CLF S1 FE1 S2A 115.390 3.000 -CLF S3A FE3 S2A 102.300 3.000 -CLF S3A FE3 S4A 105.530 3.000 -CLF S2A FE3 S4A 102.680 3.000 -CLF FE3 S2A FE1 74.890 3.000 -CLF FE3 S2A FE2 73.540 3.000 -CLF FE1 S2A FE2 66.330 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CLF var_1 HS4B S4B FE5 S1 175.000 20.000 1 -CLF var_2 S4B FE5 S2B FE7 -19.444 20.000 1 -CLF var_3 FE5 S4B FE7 S2B 0.000 20.000 1 -CLF var_4 FE8 S3B FE7 S4B 0.000 20.000 1 -CLF var_5 FE5 S2B FE7 S4B 0.000 20.000 1 -CLF var_6 HS4B S4B FE8 S1 175.000 20.000 1 -CLF var_7 S4B FE8 S3B FE6 97.014 20.000 1 -CLF var_8 FE8 S3B FE6 S1 22.933 20.000 1 -CLF var_9 S3B FE6 S2B FE7 19.261 20.000 1 -CLF var_10 S4B FE8 S1 FE4 34.332 20.000 1 -CLF var_11 FE8 S1 FE5 S4B 24.527 20.000 1 -CLF var_12 FE8 S1 FE6 S3B -22.680 20.000 1 -CLF var_13 FE8 S1 FE4 S3A 153.477 20.000 1 -CLF var_14 S1 FE4 S4A FE2 25.801 20.000 1 -CLF var_15 FE4 S4A FE2 S1 -24.164 20.000 1 -CLF var_16 S4A FE2 S1 FE8 -99.443 20.000 1 -CLF var_17 S4A FE2 S2A FE3 -19.425 20.000 1 -CLF var_18 S1 FE4 S3A FE3 -107.385 20.000 1 -CLF var_19 FE4 S3A FE1 S1 0.000 20.000 1 -CLF var_20 FE4 S1 FE1 S3A 0.000 20.000 1 -CLF var_21 FE3 S2A FE1 S3A 0.000 20.000 1 -CLF var_22 FE1 S3A FE3 S2A 0.000 20.000 1 -CLF var_23 FE4 S4A FE3 S3A 0.000 20.000 1 -CLF var_24 FE1 S2A FE3 S3A 0.000 20.000 1 +CLF S1 FE1 S2A 109.495 7.609 +CLF S1 FE1 S3A 109.495 7.609 +CLF S2A FE1 S3A 109.495 7.609 +CLF S2A FE2 S4A 109.495 7.609 +CLF S2A FE2 S1 109.495 7.609 +CLF S4A FE2 S1 109.495 7.609 +CLF S2A FE3 S3A 109.495 7.609 +CLF S2A FE3 S4A 109.495 7.609 +CLF S3A FE3 S4A 109.495 7.609 +CLF S3A FE4 S4A 109.495 7.609 +CLF S3A FE4 S1 109.495 7.609 +CLF S4A FE4 S1 109.495 7.609 +CLF S4B FE5 S1 109.495 7.609 +CLF S4B FE5 S2B 109.495 7.609 +CLF S1 FE5 S2B 109.495 7.609 +CLF S3B FE6 S2B 109.495 7.609 +CLF S3B FE6 S1 109.495 7.609 +CLF S2B FE6 S1 109.495 7.609 +CLF S4B FE7 S2B 109.495 7.609 +CLF S4B FE7 S3B 109.495 7.609 +CLF S2B FE7 S3B 109.495 7.609 +CLF S4B FE8 S1 109.495 7.609 +CLF S4B FE8 S3B 109.495 7.609 +CLF S1 FE8 S3B 109.495 7.609 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CLF chir_01 S1 FE1 FE2 FE4 negativ . . . . . -CLF chir_02 S2A FE1 FE2 FE3 positiv . . . . . -CLF chir_03 S4A FE2 FE3 FE4 negativ . . . . . -CLF chir_04 S3A FE1 FE3 FE4 positiv . . . . . -CLF chir_05 S2B FE5 FE6 FE7 negativ . . . . . -CLF chir_06 S3B FE6 FE7 FE8 positiv . . . . . -CLF chir_07 S4B FE5 FE7 FE8 negativ . . . . . -CLF chir_08 FE1 S3A . S1 cross3 S2A . . . . -CLF chir_09 FE2 S4A S1 S2A both . . . . . -CLF chir_10 FE3 S3A . S2A cross4 S4A . . . . -CLF chir_11 FE4 S1 S4A S3A both . . . . . -CLF chir_12 FE5 S4B S1 S2B both . . . . . -CLF chir_13 FE7 S4B . S2B cross4 S3B . . . . -CLF chir_14 FE8 S4B S3B S1 both . . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CLF servalcat 0.4.62 'optimization tool' diff --git a/c/CLN.cif b/c/CLN.cif index d1dbe63036..ec75e04371 100644 --- a/c/CLN.cif +++ b/c/CLN.cif @@ -7,92 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLN CLN 'SULFUR SUBSTITUTED PROTOPORPHYRIN IX' NON-POLYMER 74 44 . +CLN CLN "SULFUR SUBSTITUTED PROTOPORPHYRIN IX" NON-POLYMER 73 43 . data_comp_CLN + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLN O2D O OC -0.500 0.000 0.000 0.000 -CLN CGD C C 0.000 -0.746 0.233 -0.977 -CLN O1D O OC -0.500 -0.460 0.173 -2.193 -CLN CBD C CH2 0.000 -2.123 0.593 -0.585 -CLN HBD1 H H 0.000 -2.068 0.470 0.498 -CLN HBD2 H H 0.000 -2.683 -0.239 -1.017 -CLN CAD C CH2 0.000 -2.809 1.874 -0.906 -CLN HAD1 H H 0.000 -2.652 2.093 -1.964 -CLN HAD2 H H 0.000 -2.360 2.665 -0.301 -CLN C3D C CR5 0.000 -4.337 1.797 -0.611 -CLN C2D C CR5 0.000 -5.287 1.525 -1.530 -CLN CMD C CH3 0.000 -5.051 1.343 -3.020 -CLN HMD3 H H 0.000 -5.417 0.397 -3.325 -CLN HMD2 H H 0.000 -5.557 2.105 -3.556 -CLN HMD1 H H 0.000 -4.013 1.401 -3.226 -CLN C1D C CR5 0.000 -6.537 1.514 -0.855 -CLN CHD C C1 0.000 -7.783 1.345 -1.460 -CLN HHD H H 0.000 -7.845 1.564 -2.513 -CLN C4D C CR5 0.000 -4.983 1.929 0.662 -CLN CHA C C1 0.000 -4.357 2.220 1.885 -CLN HHA H H 0.000 -3.359 2.624 1.846 -CLN ND N NT 0.000 -6.349 1.774 0.512 -CLN FE FE FE 0.000 -7.709 1.435 1.936 -CLN NB N NT 0.000 -8.976 1.003 3.442 -CLN C4B C CR5 0.000 -10.282 1.479 3.591 -CLN C3B C CR5 0.000 -10.726 1.206 4.929 -CLN CAB C C1 0.000 -12.174 1.588 5.381 -CLN HAB H H 0.000 -12.447 2.516 5.853 -CLN CBB C C2 0.000 -13.066 0.546 5.083 -CLN HBB2 H H 0.000 -14.131 0.619 5.322 -CLN HBB1 H H 0.000 -12.728 -0.377 4.601 -CLN C2B C CR5 0.000 -9.741 0.580 5.568 -CLN CMB C CH3 0.000 -9.716 -0.019 7.042 -CLN HMB3 H H 0.000 -9.556 -1.072 7.015 -CLN HMB2 H H 0.000 -8.933 0.426 7.613 -CLN HMB1 H H 0.000 -10.642 0.169 7.537 -CLN C1B C CR5 0.000 -8.627 0.475 4.670 -CLN CHB C C1 0.000 -7.488 -0.249 4.880 -CLN HHB H H 0.000 -7.263 -1.287 5.064 -CLN NA N NT 0.000 -6.197 1.552 3.344 -CLN C4A C CR5 0.000 -6.372 1.490 4.697 -CLN C3A C CR5 0.000 -5.131 1.900 5.415 -CLN CMA C CH3 0.000 -5.085 1.931 6.900 -CLN HMA3 H H 0.000 -4.292 1.318 7.237 -CLN HMA2 H H 0.000 -4.929 2.926 7.223 -CLN HMA1 H H 0.000 -6.002 1.571 7.284 -CLN C2A C CR5 0.000 -4.267 2.236 4.465 -CLN CAA C CH2 0.000 -2.844 2.785 4.560 -CLN HAA1 H H 0.000 -2.395 2.582 3.586 -CLN HAA2 H H 0.000 -2.354 2.174 5.320 -CLN CBA C CH2 0.000 -2.664 4.332 4.920 -CLN HBA1 H H 0.000 -1.601 4.577 4.870 -CLN HBA2 H H 0.000 -3.027 4.495 5.937 -CLN CGA C C 0.000 -3.443 5.227 3.949 -CLN O2A O OC -0.500 -4.297 6.039 4.367 -CLN O1A O OC -0.500 -3.087 4.951 2.782 -CLN C1A C CR5 0.000 -4.918 2.028 3.142 -CLN NC N N 0.000 -9.224 1.078 0.526 -CLN C4C C C 0.000 -8.987 0.910 -0.818 -CLN C3C C CH1 0.000 -10.265 0.625 -1.468 -CLN H3C H H 0.000 -10.414 1.679 -1.741 -CLN CAC C C1 0.000 -10.481 0.210 -2.727 -CLN HAC H H 0.000 -9.888 0.529 -3.567 -CLN CBC C C1 0.000 -11.591 -0.711 -2.838 -CLN HBC H H 0.000 -12.024 -1.166 -3.713 -CLN S S S2 0.000 -12.068 -0.891 -1.023 -CLN C2C C CT 0.000 -11.415 0.657 -0.457 -CLN CMC C CH3 0.000 -12.624 1.557 -0.520 -CLN HMC3 H H 0.000 -13.254 1.355 0.305 -CLN HMC2 H H 0.000 -12.311 2.567 -0.489 -CLN HMC1 H H 0.000 -13.149 1.376 -1.421 -CLN C1C C C 0.000 -10.578 0.818 0.785 -CLN CHC C C1 0.000 -11.012 0.749 2.103 -CLN HHC H H 0.000 -11.912 0.180 2.263 +CLN FE FE FE FE 2.00 14.187 29.170 4.873 +CLN CHA CHA C C1 0 15.632 32.195 5.115 +CLN CHB CHB C C1 0 13.061 29.377 8.022 +CLN CHC CHC C C1 0 13.752 25.855 4.811 +CLN CHD CHD C C1 0 14.646 29.124 1.506 +CLN NA NA N NRD5 0 14.337 30.566 6.347 +CLN C1A C1A C CR5 0 14.948 31.776 6.262 +CLN C2A C2A C CR5 0 14.739 32.480 7.435 +CLN C3A C3A C CR5 0 13.998 31.677 8.256 +CLN C4A C4A C CR5 0 13.748 30.511 7.573 +CLN CMA CMA C CH3 0 13.545 32.028 9.650 +CLN CAA CAA C CH2 0 15.236 33.868 7.754 +CLN CBA CBA C CH2 0 14.248 34.995 7.461 +CLN CGA CGA C C 0 13.822 35.125 6.001 +CLN O1A O1A O O 0 14.537 35.809 5.240 +CLN O2A O2A O OC -1 12.778 34.539 5.642 +CLN NB NB N NRD5 -1 13.469 27.827 6.230 +CLN C1B C1B C CR5 0 13.145 28.076 7.521 +CLN C2B C2B C CR5 0 13.017 26.879 8.220 +CLN C3B C3B C CR5 0 13.201 25.821 7.306 +CLN C4B C4B C CR5 0 13.524 26.441 6.102 +CLN CMB CMB C CH3 0 12.704 26.707 9.682 +CLN CAB CAB C C1 0 13.168 24.381 7.662 +CLN CBB CBB C C2 0 13.812 23.350 7.172 +CLN NC NC N NRD5 0 13.870 27.810 3.394 +CLN C1C C1C C CR5 0 13.626 26.484 3.586 +CLN C2C C2C C CT 0 13.083 25.827 2.324 +CLN C3C C3C C CH1 0 13.657 26.786 1.227 +CLN C4C C4C C CR5 0 14.084 27.989 2.060 +CLN CMC CMC C CH3 0 11.568 25.707 2.368 +CLN CAC CAC C CR15 0 14.849 26.133 0.567 +CLN CBC CBC C CR15 0 14.968 24.797 0.794 +CLN S S S S2 0 13.800 24.207 1.928 +CLN ND ND N NRD5 -1 14.991 30.476 3.521 +CLN C1D C1D C CR5 0 15.163 30.286 2.180 +CLN C2D C2D C CR5 0 15.888 31.328 1.658 +CLN C3D C3D C CR5 0 16.164 32.188 2.679 +CLN C4D C4D C CR5 0 15.611 31.649 3.826 +CLN CMD CMD C CH3 0 16.321 31.516 0.227 +CLN CAD CAD C CH2 0 16.940 33.476 2.577 +CLN CBD CBD C CH2 0 18.431 33.332 2.868 +CLN CGD CGD C C 0 19.198 34.650 2.915 +CLN O1D O1D O O 0 19.722 35.061 1.858 +CLN O2D O2D O OC -1 19.264 35.251 4.007 +CLN HHA HHA H H 0 16.131 32.993 5.208 +CLN HHB HHB H H 0 12.589 29.469 8.837 +CLN HHC HHC H H 0 13.826 24.916 4.790 +CLN HHD HHD H H 0 14.732 29.114 0.567 +CLN HMA1 HMA1 H H 0 12.785 31.483 9.904 +CLN HMA2 HMA2 H H 0 13.279 32.961 9.688 +CLN HMA3 HMA3 H H 0 14.271 31.876 10.276 +CLN HAA1 HAA1 H H 0 16.061 34.042 7.251 +CLN HAA2 HAA2 H H 0 15.489 33.915 8.701 +CLN HBA1 HBA1 H H 0 14.652 35.848 7.744 +CLN HBA2 HBA2 H H 0 13.442 34.857 8.010 +CLN HMB1 HMB1 H H 0 12.072 25.980 9.801 +CLN HMB2 HMB2 H H 0 12.313 27.520 10.039 +CLN HMB3 HMB3 H H 0 13.520 26.504 10.167 +CLN HAB HAB H H 0 12.657 24.159 8.424 +CLN HBB1 HBB1 H H 0 13.674 22.492 7.538 +CLN HBB2 HBB2 H H 0 14.405 23.461 6.448 +CLN H3C H3C H H 0 12.981 27.054 0.562 +CLN HMC1 HMC1 H H 0 11.248 25.322 1.538 +CLN HMC2 HMC2 H H 0 11.174 26.584 2.492 +CLN HMC3 HMC3 H H 0 11.311 25.134 3.106 +CLN HAC HAC H H 0 15.450 26.605 0.024 +CLN HBC HBC H H 0 15.624 24.227 0.407 +CLN HMD1 HMD1 H H 0 16.078 32.407 -0.075 +CLN HMD2 HMD2 H H 0 15.889 30.864 -0.346 +CLN HMD3 HMD3 H H 0 17.284 31.409 0.163 +CLN HAD1 HAD1 H H 0 16.563 34.133 3.203 +CLN HAD2 HAD2 H H 0 16.831 33.862 1.681 +CLN HBD1 HBD1 H H 0 18.835 32.758 2.177 +CLN HBD2 HBD2 H H 0 18.542 32.874 3.733 loop_ _chem_comp_tree.comp_id @@ -100,181 +102,260 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CLN O2D n/a CGD START -CLN CGD O2D CBD . -CLN O1D CGD . . -CLN CBD CGD CAD . -CLN HBD1 CBD . . -CLN HBD2 CBD . . -CLN CAD CBD C3D . -CLN HAD1 CAD . . -CLN HAD2 CAD . . -CLN C3D CAD C4D . -CLN C2D C3D C1D . -CLN CMD C2D HMD1 . -CLN HMD3 CMD . . -CLN HMD2 CMD . . -CLN HMD1 CMD . . -CLN C1D C2D CHD . -CLN CHD C1D HHD . -CLN HHD CHD . . -CLN C4D C3D ND . -CLN CHA C4D HHA . -CLN HHA CHA . . -CLN ND C4D FE . -CLN FE ND NC . -CLN NB FE C4B . -CLN C4B NB C3B . -CLN C3B C4B C2B . -CLN CAB C3B CBB . -CLN HAB CAB . . -CLN CBB CAB HBB1 . -CLN HBB2 CBB . . -CLN HBB1 CBB . . -CLN C2B C3B C1B . -CLN CMB C2B HMB1 . -CLN HMB3 CMB . . -CLN HMB2 CMB . . -CLN HMB1 CMB . . -CLN C1B C2B CHB . -CLN CHB C1B HHB . -CLN HHB CHB . . -CLN NA FE C4A . -CLN C4A NA C3A . -CLN C3A C4A C2A . -CLN CMA C3A HMA1 . -CLN HMA3 CMA . . -CLN HMA2 CMA . . -CLN HMA1 CMA . . -CLN C2A C3A C1A . -CLN CAA C2A CBA . -CLN HAA1 CAA . . -CLN HAA2 CAA . . -CLN CBA CAA CGA . -CLN HBA1 CBA . . -CLN HBA2 CBA . . -CLN CGA CBA O1A . -CLN O2A CGA . . -CLN O1A CGA . . -CLN C1A C2A . . -CLN NC FE C4C . -CLN C4C NC C3C . -CLN C3C C4C CAC . -CLN H3C C3C . . -CLN CAC C3C CBC . -CLN HAC CAC . . -CLN CBC CAC S . -CLN HBC CBC . . -CLN S CBC C2C . -CLN C2C S C1C . -CLN CMC C2C HMC1 . -CLN HMC3 CMC . . -CLN HMC2 CMC . . -CLN HMC1 CMC . . -CLN C1C C2C CHC . -CLN CHC C1C HHC . -CLN HHC CHC . END -CLN CHA C1A . ADD -CLN CHB C4A . ADD -CLN CHC C4B . ADD -CLN CHD C4C . ADD -CLN NA C1A . ADD -CLN NB C1B . ADD -CLN NC C1C . ADD -CLN C2C C3C . ADD -CLN ND C1D . ADD +CLN O2D n/a CGD START +CLN CGD O2D CBD . +CLN O1D CGD . . +CLN CBD CGD CAD . +CLN HBD1 CBD . . +CLN HBD2 CBD . . +CLN CAD CBD C3D . +CLN HAD1 CAD . . +CLN HAD2 CAD . . +CLN C3D CAD C4D . +CLN C2D C3D C1D . +CLN CMD C2D HMD1 . +CLN HMD3 CMD . . +CLN HMD2 CMD . . +CLN HMD1 CMD . . +CLN C1D C2D CHD . +CLN CHD C1D HHD . +CLN HHD CHD . . +CLN C4D C3D ND . +CLN CHA C4D HHA . +CLN HHA CHA . . +CLN ND C4D FE . +CLN FE ND NC . +CLN NB FE C4B . +CLN C4B NB C3B . +CLN C3B C4B C2B . +CLN CAB C3B CBB . +CLN HAB CAB . . +CLN CBB CAB HBB1 . +CLN HBB2 CBB . . +CLN HBB1 CBB . . +CLN C2B C3B C1B . +CLN CMB C2B HMB1 . +CLN HMB3 CMB . . +CLN HMB2 CMB . . +CLN HMB1 CMB . . +CLN C1B C2B CHB . +CLN CHB C1B HHB . +CLN HHB CHB . . +CLN NA FE C4A . +CLN C4A NA C3A . +CLN C3A C4A C2A . +CLN CMA C3A HMA1 . +CLN HMA3 CMA . . +CLN HMA2 CMA . . +CLN HMA1 CMA . . +CLN C2A C3A C1A . +CLN CAA C2A CBA . +CLN HAA1 CAA . . +CLN HAA2 CAA . . +CLN CBA CAA CGA . +CLN HBA1 CBA . . +CLN HBA2 CBA . . +CLN CGA CBA O1A . +CLN O2A CGA . . +CLN O1A CGA . . +CLN C1A C2A . . +CLN NC FE C4C . +CLN C4C NC C3C . +CLN C3C C4C CAC . +CLN H3C C3C . . +CLN CAC C3C CBC . +CLN HAC CAC . . +CLN CBC CAC S . +CLN HBC CBC . . +CLN S CBC C2C . +CLN C2C S C1C . +CLN CMC C2C HMC1 . +CLN HMC3 CMC . . +CLN HMC2 CMC . . +CLN HMC1 CMC . . +CLN C1C C2C CHC . +CLN CHC C1C HHC . +CLN HHC CHC . END +CLN CHA C1A . ADD +CLN CHB C4A . ADD +CLN CHC C4B . ADD +CLN CHD C4C . ADD +CLN NA C1A . ADD +CLN NB C1B . ADD +CLN NC C1C . ADD +CLN C2C C3C . ADD +CLN ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CLN CHA C(C[5a]C[5a]N[5a])2(H) +CLN CHB C(C[5a]C[5a]N[5a])2(H) +CLN CHC C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +CLN CHD C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +CLN NA N[5a](C[5a]C[5a]C)2{2|C<4>} +CLN C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLN C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CLN C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLN C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLN CMA C(C[5a]C[5a]2)(H)3 +CLN CAA C(C[5a]C[5a]2)(CCHH)(H)2 +CLN CBA C(CC[5a]HH)(COO)(H)2 +CLN CGA C(CCHH)(O)2 +CLN O1A O(CCO) +CLN O2A O(CCO) +CLN NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CLN C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +CLN C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLN C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +CLN C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +CLN CMB C(C[5a]C[5a]2)(H)3 +CLN CAB C(C[5a]C[5a]2)(CHH)(H) +CLN CBB C(CC[5a]H)(H)2 +CLN NC N[5](C[5]C[5,5]C)2{1|C<3>,1|C<4>,1|H<1>,1|S<2>} +CLN C1C C[5](C[5,5]C[5,5]S[5]C)(N[5]C[5])(CC[5a]H){1|H<1>,3|C<3>} +CLN C2C C[5,5](C[5,5]C[5]2H)(C[5]N[5]C)(S[5]C[5])(CH3){1|C<3>,2|H<1>} +CLN C3C C[5,5](C[5,5]C[5]S[5]C)(C[5]C[5]H)(C[5]N[5]C)(H){1|C<3>,1|H<1>} +CLN C4C C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CC[5a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +CLN CMC C(C[5,5]C[5,5]C[5]S[5])(H)3 +CLN CAC C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]H)(H){1|C<4>,1|N<2>,2|C<3>} +CLN CBC C[5](C[5]C[5,5]H)(S[5]C[5,5])(H){1|C<4>,1|H<1>,2|C<3>} +CLN S S[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H){1|N<2>,2|C<3>,2|H<1>} +CLN ND N[5a](C[5a]C[5a]C)2{2|C<4>} +CLN C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +CLN C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CLN C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CLN C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CLN CMD C(C[5a]C[5a]2)(H)3 +CLN CAD C(C[5a]C[5a]2)(CCHH)(H)2 +CLN CBD C(CC[5a]HH)(COO)(H)2 +CLN CGD C(CCHH)(O)2 +CLN O1D O(CCO) +CLN O2D O(CCO) +CLN HHA H(CC[5a]2) +CLN HHB H(CC[5a]2) +CLN HHC H(CC[5a]C[5]) +CLN HHD H(CC[5a]C[5]) +CLN HMA1 H(CC[5a]HH) +CLN HMA2 H(CC[5a]HH) +CLN HMA3 H(CC[5a]HH) +CLN HAA1 H(CC[5a]CH) +CLN HAA2 H(CC[5a]CH) +CLN HBA1 H(CCCH) +CLN HBA2 H(CCCH) +CLN HMB1 H(CC[5a]HH) +CLN HMB2 H(CC[5a]HH) +CLN HMB3 H(CC[5a]HH) +CLN HAB H(CC[5a]C) +CLN HBB1 H(CCH) +CLN HBB2 H(CCH) +CLN H3C H(C[5,5]C[5,5]C[5]2) +CLN HMC1 H(CC[5,5]HH) +CLN HMC2 H(CC[5,5]HH) +CLN HMC3 H(CC[5,5]HH) +CLN HAC H(C[5]C[5,5]C[5]) +CLN HBC H(C[5]C[5]S[5]) +CLN HMD1 H(CC[5a]HH) +CLN HMD2 H(CC[5a]HH) +CLN HMD3 H(CC[5a]HH) +CLN HAD1 H(CC[5a]CH) +CLN HAD2 H(CC[5a]CH) +CLN HBD1 H(CCCH) +CLN HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLN NA FE single 1.945 0.020 1.945 0.020 -CLN NB FE single 1.945 0.020 1.945 0.020 -CLN NC FE single 1.855 0.020 1.855 0.020 -CLN FE ND single 1.945 0.020 1.945 0.020 -CLN CHA C1A double 1.483 0.020 1.483 0.020 -CLN CHA C4D single 1.483 0.020 1.483 0.020 -CLN HHA CHA single 1.082 0.013 0.975 0.010 -CLN CHB C4A single 1.483 0.020 1.483 0.020 -CLN CHB C1B double 1.483 0.020 1.483 0.020 -CLN HHB CHB single 1.082 0.013 0.975 0.010 -CLN CHC C4B double 1.483 0.020 1.483 0.020 -CLN CHC C1C single 1.475 0.020 1.475 0.020 -CLN HHC CHC single 1.082 0.013 0.975 0.010 -CLN CHD C4C double 1.340 0.020 1.340 0.020 -CLN CHD C1D single 1.483 0.020 1.483 0.020 -CLN HHD CHD single 1.082 0.013 0.975 0.010 -CLN NA C1A single 1.455 0.020 1.455 0.020 -CLN C4A NA double 1.455 0.020 1.455 0.020 -CLN C1A C2A single 1.490 0.020 1.490 0.020 -CLN C2A C3A double 1.490 0.020 1.490 0.020 -CLN CAA C2A single 1.510 0.020 1.510 0.020 -CLN C3A C4A single 1.490 0.020 1.490 0.020 -CLN CMA C3A single 1.506 0.020 1.506 0.020 -CLN HMA1 CMA single 1.089 0.010 0.989 0.005 -CLN HMA2 CMA single 1.089 0.010 0.989 0.005 -CLN HMA3 CMA single 1.089 0.010 0.989 0.005 -CLN CBA CAA single 1.524 0.020 1.524 0.020 -CLN HAA1 CAA single 1.089 0.010 0.989 0.005 -CLN HAA2 CAA single 1.089 0.010 0.989 0.005 -CLN CGA CBA single 1.510 0.020 1.510 0.020 -CLN HBA1 CBA single 1.089 0.010 0.989 0.005 -CLN HBA2 CBA single 1.089 0.010 0.989 0.005 -CLN O1A CGA deloc 1.250 0.020 1.250 0.020 -CLN O2A CGA deloc 1.250 0.020 1.250 0.020 -CLN NB C1B single 1.455 0.020 1.455 0.020 -CLN C4B NB single 1.455 0.020 1.455 0.020 -CLN C1B C2B single 1.490 0.020 1.490 0.020 -CLN C2B C3B double 1.490 0.020 1.490 0.020 -CLN CMB C2B single 1.506 0.020 1.506 0.020 -CLN C3B C4B single 1.490 0.020 1.490 0.020 -CLN CAB C3B single 1.483 0.020 1.483 0.020 -CLN HMB1 CMB single 1.089 0.010 0.989 0.005 -CLN HMB2 CMB single 1.089 0.010 0.989 0.005 -CLN HMB3 CMB single 1.089 0.010 0.989 0.005 -CLN CBB CAB double 1.320 0.020 1.320 0.020 -CLN HAB CAB single 1.082 0.013 0.975 0.010 -CLN HBB1 CBB single 1.082 0.013 0.975 0.010 -CLN HBB2 CBB single 1.082 0.013 0.975 0.010 -CLN NC C1C double 1.260 0.020 1.260 0.020 -CLN C4C NC single 1.330 0.020 1.330 0.020 -CLN C1C C2C single 1.507 0.020 1.507 0.020 -CLN C2C C3C single 1.524 0.020 1.524 0.020 -CLN CMC C2C single 1.524 0.020 1.524 0.020 -CLN C2C S single 1.762 0.020 1.762 0.020 -CLN C3C C4C single 1.500 0.020 1.500 0.020 -CLN CAC C3C single 1.510 0.020 1.510 0.020 -CLN H3C C3C single 1.089 0.010 0.989 0.005 -CLN HMC1 CMC single 1.089 0.010 0.989 0.005 -CLN HMC2 CMC single 1.089 0.010 0.989 0.005 -CLN HMC3 CMC single 1.089 0.010 0.989 0.005 -CLN CBC CAC double 1.330 0.020 1.330 0.020 -CLN HAC CAC single 1.082 0.013 0.975 0.010 -CLN S CBC single 1.665 0.020 1.665 0.020 -CLN HBC CBC single 1.082 0.013 0.975 0.010 -CLN ND C1D single 1.455 0.020 1.455 0.020 -CLN ND C4D single 1.455 0.020 1.455 0.020 -CLN C1D C2D double 1.490 0.020 1.490 0.020 -CLN C2D C3D single 1.490 0.020 1.490 0.020 -CLN CMD C2D single 1.506 0.020 1.506 0.020 -CLN C4D C3D double 1.490 0.020 1.490 0.020 -CLN C3D CAD single 1.510 0.020 1.510 0.020 -CLN HMD1 CMD single 1.089 0.010 0.989 0.005 -CLN HMD2 CMD single 1.089 0.010 0.989 0.005 -CLN HMD3 CMD single 1.089 0.010 0.989 0.005 -CLN CAD CBD single 1.524 0.020 1.524 0.020 -CLN HAD1 CAD single 1.089 0.010 0.989 0.005 -CLN HAD2 CAD single 1.089 0.010 0.989 0.005 -CLN CBD CGD single 1.510 0.020 1.510 0.020 -CLN HBD1 CBD single 1.089 0.010 0.989 0.005 -CLN HBD2 CBD single 1.089 0.010 0.989 0.005 -CLN O1D CGD deloc 1.250 0.020 1.250 0.020 -CLN CGD O2D deloc 1.250 0.020 1.250 0.020 +CLN FE NA SING n 1.99 0.03 1.99 0.03 +CLN FE NB SING n 1.99 0.03 1.99 0.03 +CLN FE NC SING n 1.99 0.03 1.99 0.03 +CLN FE ND SING n 1.99 0.03 1.99 0.03 +CLN CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +CLN CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +CLN CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +CLN CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +CLN CHC C4B DOUBLE n 1.440 0.0200 1.440 0.0200 +CLN CHC C1C SINGLE n 1.385 0.0200 1.385 0.0200 +CLN CHD C4C DOUBLE n 1.385 0.0200 1.385 0.0200 +CLN CHD C1D SINGLE n 1.435 0.0190 1.435 0.0190 +CLN NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +CLN NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +CLN C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +CLN C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +CLN C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +CLN C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +CLN C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +CLN CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +CLN CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +CLN CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +CLN CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +CLN NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +CLN NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +CLN C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +CLN C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +CLN C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +CLN C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +CLN C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +CLN CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +CLN NC C1C DOUBLE n 1.357 0.0200 1.357 0.0200 +CLN NC C4C SINGLE n 1.357 0.0200 1.357 0.0200 +CLN C1C C2C SINGLE n 1.516 0.0190 1.516 0.0190 +CLN C2C C3C SINGLE n 1.560 0.0185 1.560 0.0185 +CLN C2C CMC SINGLE n 1.517 0.0100 1.517 0.0100 +CLN C2C S SINGLE n 1.829 0.0200 1.829 0.0200 +CLN C3C C4C SINGLE n 1.519 0.0136 1.519 0.0136 +CLN C3C CAC SINGLE n 1.505 0.0100 1.505 0.0100 +CLN CAC CBC DOUBLE n 1.355 0.0200 1.355 0.0200 +CLN CBC S SINGLE n 1.742 0.0152 1.742 0.0152 +CLN ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +CLN ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +CLN C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +CLN C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +CLN C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +CLN C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +CLN C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +CLN CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +CLN CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +CLN CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +CLN CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +CLN CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +CLN CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +CLN CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +CLN CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +CLN CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +CLN CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +CLN CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +CLN CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +CLN CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +CLN CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +CLN CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +CLN C3C H3C SINGLE n 1.092 0.0100 0.985 0.0104 +CLN CMC HMC1 SINGLE n 1.092 0.0100 0.969 0.0183 +CLN CMC HMC2 SINGLE n 1.092 0.0100 0.969 0.0183 +CLN CMC HMC3 SINGLE n 1.092 0.0100 0.969 0.0183 +CLN CAC HAC SINGLE n 1.085 0.0150 0.937 0.0126 +CLN CBC HBC SINGLE n 1.085 0.0150 0.951 0.0200 +CLN CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +CLN CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +CLN CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +CLN CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +CLN CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -283,157 +364,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLN O2D CGD O1D 123.000 3.000 -CLN O2D CGD CBD 118.500 3.000 -CLN O1D CGD CBD 118.500 3.000 -CLN CGD CBD HBD1 109.470 3.000 -CLN CGD CBD HBD2 109.470 3.000 -CLN CGD CBD CAD 109.470 3.000 -CLN HBD1 CBD HBD2 107.900 3.000 -CLN HBD1 CBD CAD 109.470 3.000 -CLN HBD2 CBD CAD 109.470 3.000 -CLN CBD CAD HAD1 109.470 3.000 -CLN CBD CAD HAD2 109.470 3.000 -CLN CBD CAD C3D 109.470 3.000 -CLN HAD1 CAD HAD2 107.900 3.000 -CLN HAD1 CAD C3D 109.470 3.000 -CLN HAD2 CAD C3D 109.470 3.000 -CLN CAD C3D C2D 126.000 3.000 -CLN CAD C3D C4D 126.000 3.000 -CLN C2D C3D C4D 108.000 3.000 -CLN C3D C2D CMD 126.000 3.000 -CLN C3D C2D C1D 108.000 3.000 -CLN CMD C2D C1D 126.000 3.000 -CLN C2D CMD HMD3 109.470 3.000 -CLN C2D CMD HMD2 109.470 3.000 -CLN C2D CMD HMD1 109.470 3.000 -CLN HMD3 CMD HMD2 109.470 3.000 -CLN HMD3 CMD HMD1 109.470 3.000 -CLN HMD2 CMD HMD1 109.470 3.000 -CLN C2D C1D CHD 117.000 3.000 -CLN C2D C1D ND 108.000 3.000 -CLN CHD C1D ND 108.000 3.000 -CLN C1D CHD HHD 120.000 3.000 -CLN C1D CHD C4C 120.000 3.000 -CLN HHD CHD C4C 120.000 3.000 -CLN C3D C4D CHA 117.000 3.000 -CLN C3D C4D ND 108.000 3.000 -CLN CHA C4D ND 108.000 3.000 -CLN C4D CHA HHA 120.000 3.000 -CLN C4D CHA C1A 120.000 3.000 -CLN HHA CHA C1A 120.000 3.000 -CLN C4D ND FE 109.500 3.000 -CLN C4D ND C1D 109.500 3.000 -CLN FE ND C1D 109.500 3.000 -CLN ND FE NB 180.000 3.000 -CLN ND FE NA 90.000 3.000 -CLN ND FE NC 90.000 3.000 -CLN NB FE NA 90.000 3.000 -CLN NB FE NC 90.000 3.000 -CLN NA FE NC 180.000 3.000 -CLN FE NB C4B 109.500 3.000 -CLN FE NB C1B 109.500 3.000 -CLN C4B NB C1B 109.500 3.000 -CLN NB C4B C3B 108.000 3.000 -CLN NB C4B CHC 108.000 3.000 -CLN C3B C4B CHC 117.000 3.000 -CLN C4B C3B CAB 117.000 3.000 -CLN C4B C3B C2B 108.000 3.000 -CLN CAB C3B C2B 117.000 3.000 -CLN C3B CAB HAB 120.000 3.000 -CLN C3B CAB CBB 120.000 3.000 -CLN HAB CAB CBB 120.000 3.000 -CLN CAB CBB HBB2 120.000 3.000 -CLN CAB CBB HBB1 120.000 3.000 -CLN HBB2 CBB HBB1 120.000 3.000 -CLN C3B C2B CMB 126.000 3.000 -CLN C3B C2B C1B 108.000 3.000 -CLN CMB C2B C1B 126.000 3.000 -CLN C2B CMB HMB3 109.470 3.000 -CLN C2B CMB HMB2 109.470 3.000 -CLN C2B CMB HMB1 109.470 3.000 -CLN HMB3 CMB HMB2 109.470 3.000 -CLN HMB3 CMB HMB1 109.470 3.000 -CLN HMB2 CMB HMB1 109.470 3.000 -CLN C2B C1B CHB 117.000 3.000 -CLN C2B C1B NB 108.000 3.000 -CLN CHB C1B NB 108.000 3.000 -CLN C1B CHB HHB 120.000 3.000 -CLN C1B CHB C4A 120.000 3.000 -CLN HHB CHB C4A 120.000 3.000 -CLN FE NA C4A 109.500 3.000 -CLN FE NA C1A 109.500 3.000 -CLN C4A NA C1A 109.500 3.000 -CLN NA C4A C3A 108.000 3.000 -CLN NA C4A CHB 108.000 3.000 -CLN C3A C4A CHB 117.000 3.000 -CLN C4A C3A CMA 126.000 3.000 -CLN C4A C3A C2A 108.000 3.000 -CLN CMA C3A C2A 126.000 3.000 -CLN C3A CMA HMA3 109.470 3.000 -CLN C3A CMA HMA2 109.470 3.000 -CLN C3A CMA HMA1 109.470 3.000 -CLN HMA3 CMA HMA2 109.470 3.000 -CLN HMA3 CMA HMA1 109.470 3.000 -CLN HMA2 CMA HMA1 109.470 3.000 -CLN C3A C2A CAA 126.000 3.000 -CLN C3A C2A C1A 108.000 3.000 -CLN CAA C2A C1A 126.000 3.000 -CLN C2A CAA HAA1 109.470 3.000 -CLN C2A CAA HAA2 109.470 3.000 -CLN C2A CAA CBA 109.470 3.000 -CLN HAA1 CAA HAA2 107.900 3.000 -CLN HAA1 CAA CBA 109.470 3.000 -CLN HAA2 CAA CBA 109.470 3.000 -CLN CAA CBA HBA1 109.470 3.000 -CLN CAA CBA HBA2 109.470 3.000 -CLN CAA CBA CGA 109.470 3.000 -CLN HBA1 CBA HBA2 107.900 3.000 -CLN HBA1 CBA CGA 109.470 3.000 -CLN HBA2 CBA CGA 109.470 3.000 -CLN CBA CGA O2A 118.500 3.000 -CLN CBA CGA O1A 118.500 3.000 -CLN O2A CGA O1A 123.000 3.000 -CLN C2A C1A CHA 117.000 3.000 -CLN C2A C1A NA 108.000 3.000 -CLN CHA C1A NA 108.000 3.000 -CLN FE NC C4C 120.000 3.000 -CLN FE NC C1C 120.000 3.000 -CLN C4C NC C1C 120.000 3.000 -CLN NC C4C C3C 116.500 3.000 -CLN NC C4C CHD 116.500 3.000 -CLN C3C C4C CHD 120.000 3.000 -CLN C4C C3C H3C 108.810 3.000 -CLN C4C C3C CAC 109.470 3.000 -CLN C4C C3C C2C 109.470 3.000 -CLN H3C C3C CAC 108.810 3.000 -CLN H3C C3C C2C 108.340 3.000 -CLN CAC C3C C2C 109.470 3.000 -CLN C3C CAC HAC 120.000 3.000 -CLN C3C CAC CBC 120.000 3.000 -CLN HAC CAC CBC 120.000 3.000 -CLN CAC CBC HBC 120.000 3.000 -CLN CAC CBC S 120.000 3.000 -CLN HBC CBC S 120.000 3.000 -CLN CBC S C2C 97.525 3.000 -CLN S C2C CMC 109.500 3.000 -CLN S C2C C1C 109.500 3.000 -CLN S C2C C3C 109.500 3.000 -CLN CMC C2C C1C 109.470 3.000 -CLN CMC C2C C3C 111.000 3.000 -CLN C1C C2C C3C 109.470 3.000 -CLN C2C CMC HMC3 109.470 3.000 -CLN C2C CMC HMC2 109.470 3.000 -CLN C2C CMC HMC1 109.470 3.000 -CLN HMC3 CMC HMC2 109.470 3.000 -CLN HMC3 CMC HMC1 109.470 3.000 -CLN HMC2 CMC HMC1 109.470 3.000 -CLN C2C C1C CHC 120.000 3.000 -CLN C2C C1C NC 116.500 3.000 -CLN CHC C1C NC 116.500 3.000 -CLN C1C CHC HHC 120.000 3.000 -CLN C1C CHC C4B 120.000 3.000 -CLN HHC CHC C4B 120.000 3.000 +CLN C1A CHA C4D 124.237 3.00 +CLN C1A CHA HHA 117.882 3.00 +CLN C4D CHA HHA 117.882 3.00 +CLN C4A CHB C1B 124.237 3.00 +CLN C4A CHB HHB 117.882 3.00 +CLN C1B CHB HHB 117.882 3.00 +CLN C4B CHC C1C 125.934 3.00 +CLN C4B CHC HHC 116.653 3.00 +CLN C1C CHC HHC 117.413 2.75 +CLN C4C CHD C1D 125.934 3.00 +CLN C4C CHD HHD 117.413 2.75 +CLN C1D CHD HHD 116.653 3.00 +CLN C1A NA C4A 105.249 3.00 +CLN CHA C1A NA 122.751 3.00 +CLN CHA C1A C2A 128.506 3.00 +CLN NA C1A C2A 108.743 1.50 +CLN C1A C2A C3A 108.632 3.00 +CLN C1A C2A CAA 125.377 3.00 +CLN C3A C2A CAA 125.990 1.50 +CLN C2A C3A C4A 108.632 3.00 +CLN C2A C3A CMA 124.744 3.00 +CLN C4A C3A CMA 126.624 1.50 +CLN CHB C4A NA 122.751 3.00 +CLN CHB C4A C3A 128.506 3.00 +CLN NA C4A C3A 108.743 1.50 +CLN C3A CMA HMA1 109.572 1.50 +CLN C3A CMA HMA2 109.572 1.50 +CLN C3A CMA HMA3 109.572 1.50 +CLN HMA1 CMA HMA2 109.322 1.87 +CLN HMA1 CMA HMA3 109.322 1.87 +CLN HMA2 CMA HMA3 109.322 1.87 +CLN C2A CAA CBA 113.932 3.00 +CLN C2A CAA HAA1 109.001 1.50 +CLN C2A CAA HAA2 109.001 1.50 +CLN CBA CAA HAA1 108.631 1.50 +CLN CBA CAA HAA2 108.631 1.50 +CLN HAA1 CAA HAA2 107.419 2.31 +CLN CAA CBA CGA 114.716 3.00 +CLN CAA CBA HBA1 108.790 1.50 +CLN CAA CBA HBA2 108.790 1.50 +CLN CGA CBA HBA1 108.586 1.50 +CLN CGA CBA HBA2 108.586 1.50 +CLN HBA1 CBA HBA2 107.505 1.50 +CLN CBA CGA O1A 117.968 3.00 +CLN CBA CGA O2A 117.968 3.00 +CLN O1A CGA O2A 124.063 1.82 +CLN C1B NB C4B 105.796 3.00 +CLN CHB C1B NB 122.477 3.00 +CLN CHB C1B C2B 128.232 3.00 +CLN NB C1B C2B 109.291 1.50 +CLN C1B C2B C3B 108.186 3.00 +CLN C1B C2B CMB 126.778 1.50 +CLN C3B C2B CMB 125.036 3.00 +CLN C2B C3B C4B 107.432 3.00 +CLN C2B C3B CAB 125.770 3.00 +CLN C4B C3B CAB 126.798 3.00 +CLN CHC C4B NB 121.757 3.00 +CLN CHC C4B C3B 128.949 3.00 +CLN NB C4B C3B 109.294 2.29 +CLN C2B CMB HMB1 109.572 1.50 +CLN C2B CMB HMB2 109.572 1.50 +CLN C2B CMB HMB3 109.572 1.50 +CLN HMB1 CMB HMB2 109.322 1.87 +CLN HMB1 CMB HMB3 109.322 1.87 +CLN HMB2 CMB HMB3 109.322 1.87 +CLN C3B CAB CBB 127.109 3.00 +CLN C3B CAB HAB 116.019 1.61 +CLN CBB CAB HAB 116.872 2.59 +CLN CAB CBB HBB1 119.970 1.50 +CLN CAB CBB HBB2 119.970 1.50 +CLN HBB1 CBB HBB2 120.061 1.50 +CLN C1C NC C4C 108.742 1.50 +CLN CHC C1C NC 122.383 3.00 +CLN CHC C1C C2C 124.398 3.00 +CLN NC C1C C2C 113.219 3.00 +CLN C1C C2C C3C 103.918 2.56 +CLN C1C C2C CMC 112.374 3.00 +CLN C1C C2C S 111.697 3.00 +CLN C3C C2C CMC 115.105 3.00 +CLN C3C C2C S 109.265 3.00 +CLN CMC C2C S 111.834 3.00 +CLN C2C C3C C4C 103.918 2.56 +CLN C2C C3C CAC 103.918 2.56 +CLN C2C C3C H3C 111.542 2.50 +CLN C4C C3C CAC 111.118 3.00 +CLN C4C C3C H3C 110.831 2.66 +CLN CAC C3C H3C 111.602 1.50 +CLN CHD C4C NC 122.383 3.00 +CLN CHD C4C C3C 124.398 3.00 +CLN NC C4C C3C 113.219 3.00 +CLN C2C CMC HMC1 109.464 1.50 +CLN C2C CMC HMC2 109.464 1.50 +CLN C2C CMC HMC3 109.464 1.50 +CLN HMC1 CMC HMC2 109.325 2.12 +CLN HMC1 CMC HMC3 109.325 2.12 +CLN HMC2 CMC HMC3 109.325 2.12 +CLN C3C CAC CBC 110.575 3.00 +CLN C3C CAC HAC 123.576 1.50 +CLN CBC CAC HAC 125.849 3.00 +CLN CAC CBC S 115.306 3.00 +CLN CAC CBC HBC 124.166 3.00 +CLN S CBC HBC 120.528 3.00 +CLN C2C S CBC 109.471 3.00 +CLN C1D ND C4D 105.249 3.00 +CLN CHD C1D ND 122.751 3.00 +CLN CHD C1D C2D 128.506 3.00 +CLN ND C1D C2D 108.743 1.50 +CLN C1D C2D C3D 108.632 3.00 +CLN C1D C2D CMD 126.624 1.50 +CLN C3D C2D CMD 124.744 3.00 +CLN C2D C3D C4D 108.632 3.00 +CLN C2D C3D CAD 125.990 1.50 +CLN C4D C3D CAD 125.377 3.00 +CLN CHA C4D ND 122.751 3.00 +CLN CHA C4D C3D 128.506 3.00 +CLN ND C4D C3D 108.743 1.50 +CLN C2D CMD HMD1 109.572 1.50 +CLN C2D CMD HMD2 109.572 1.50 +CLN C2D CMD HMD3 109.572 1.50 +CLN HMD1 CMD HMD2 109.322 1.87 +CLN HMD1 CMD HMD3 109.322 1.87 +CLN HMD2 CMD HMD3 109.322 1.87 +CLN C3D CAD CBD 113.932 3.00 +CLN C3D CAD HAD1 109.001 1.50 +CLN C3D CAD HAD2 109.001 1.50 +CLN CBD CAD HAD1 108.631 1.50 +CLN CBD CAD HAD2 108.631 1.50 +CLN HAD1 CAD HAD2 107.419 2.31 +CLN CAD CBD CGD 114.716 3.00 +CLN CAD CBD HBD1 108.790 1.50 +CLN CAD CBD HBD2 108.790 1.50 +CLN CGD CBD HBD1 108.586 1.50 +CLN CGD CBD HBD2 108.586 1.50 +CLN HBD1 CBD HBD2 107.505 1.50 +CLN CBD CGD O1D 117.968 3.00 +CLN CBD CGD O2D 117.968 3.00 +CLN O1D CGD O2D 124.063 1.82 +CLN NC FE ND 90.0 5.0 +CLN NC FE NB 90.0 5.0 +CLN NC FE NA 180.0 5.0 +CLN ND FE NB 180.0 5.0 +CLN ND FE NA 90.0 5.0 +CLN NB FE NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -445,54 +518,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CLN var_1 O2D CGD CBD CAD 120.002 20.000 3 -CLN var_2 CGD CBD CAD C3D 167.699 20.000 3 -CLN var_3 CBD CAD C3D C4D 80.138 20.000 2 -CLN CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -CLN var_4 C3D C2D CMD HMD1 3.588 20.000 1 -CLN CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -CLN var_5 C2D C1D CHD C4C 150.000 20.000 1 -CLN var_6 C1D CHD C4C NC 30.000 20.000 1 -CLN CONST_3 CAD C3D C4D ND 180.000 0.000 0 -CLN var_7 C3D C4D CHA C1A -150.000 20.000 1 -CLN var_8 C4D CHA C1A C2A 180.000 20.000 1 -CLN CONST_4 C3D C4D ND FE 150.000 0.000 0 -CLN CONST_5 C4D ND C1D C2D 0.000 0.000 0 -CLN var_9 C4D ND FE NA 0.000 20.000 1 -CLN var_10 C1B NB FE NA 0.000 20.000 1 -CLN CONST_6 FE NB C1B C2B 180.000 0.000 0 -CLN CONST_7 FE NB C4B C3B 180.000 0.000 0 -CLN CONST_8 NB C4B C3B C2B 0.000 0.000 0 -CLN var_11 C4B C3B CAB CBB 87.432 20.000 1 -CLN CONST_9 C3B CAB CBB HBB1 -0.012 0.000 0 -CLN CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -CLN var_12 C3B C2B CMB HMB1 -1.855 20.000 1 -CLN CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -CLN var_13 C2B C1B CHB C4A 180.000 20.000 1 -CLN var_14 C1B CHB C4A NA -30.000 20.000 1 -CLN var_15 C1A NA FE ND 0.000 20.000 1 -CLN CONST_12 FE NA C1A C2A 180.000 0.000 0 -CLN CONST_13 FE NA C4A C3A 180.000 0.000 0 -CLN CONST_14 NA C4A C3A C2A 0.000 0.000 0 -CLN var_16 C4A C3A CMA HMA1 3.682 20.000 1 -CLN CONST_15 C4A C3A C2A C1A 0.000 0.000 0 -CLN var_17 C3A C2A CAA CBA -77.273 20.000 2 -CLN var_18 C2A CAA CBA CGA -54.947 20.000 3 -CLN var_19 CAA CBA CGA O1A -54.923 20.000 3 -CLN CONST_16 C3A C2A C1A CHA 180.000 0.000 0 -CLN var_20 C4C NC FE ND 0.000 20.000 1 -CLN CONST_17 FE NC C1C C2C 180.000 0.000 0 -CLN CONST_18 FE NC C4C C3C 180.000 0.000 0 -CLN var_21 NC C4C C3C CAC 180.000 20.000 3 -CLN var_22 C4C C3C CAC CBC 150.000 20.000 1 -CLN var_23 C3C CAC CBC S 0.000 20.000 1 -CLN var_24 CAC CBC S C2C 30.000 20.000 1 -CLN var_25 CBC S C2C C1C -120.000 20.000 1 -CLN var_26 S C2C C3C C4C -120.000 20.000 1 -CLN var_27 S C2C CMC HMC1 -43.001 20.000 1 -CLN var_28 S C2C C1C CHC -60.000 20.000 1 -CLN var_29 C2C C1C CHC C4B 180.000 20.000 1 -CLN var_30 C1C CHC C4B NB 0.000 20.000 1 +CLN sp2_sp2_53 C3D C4D CHA C1A 180.000 5.0 2 +CLN sp2_sp2_56 ND C4D CHA HHA 180.000 5.0 2 +CLN sp2_sp2_49 C2A C1A CHA C4D 180.000 5.0 2 +CLN sp2_sp2_52 NA C1A CHA HHA 180.000 5.0 2 +CLN sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +CLN sp2_sp3_34 O1A CGA CBA CAA 120.000 20.0 6 +CLN const_15 C2B C1B NB C4B 0.000 0.0 1 +CLN const_83 C3B C4B NB C1B 0.000 0.0 1 +CLN const_17 NB C1B C2B C3B 0.000 0.0 1 +CLN const_20 CHB C1B C2B CMB 0.000 0.0 1 +CLN const_21 C1B C2B C3B C4B 0.000 0.0 1 +CLN const_24 CMB C2B C3B CAB 0.000 0.0 1 +CLN sp2_sp3_39 C1B C2B CMB HMB1 150.000 20.0 6 +CLN const_25 C2B C3B C4B NB 0.000 0.0 1 +CLN const_28 CAB C3B C4B CHC 0.000 0.0 1 +CLN sp2_sp2_85 C2B C3B CAB CBB 180.000 5.0 2 +CLN sp2_sp2_88 C4B C3B CAB HAB 180.000 5.0 2 +CLN sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 +CLN sp2_sp2_64 NB C1B CHB HHB 180.000 5.0 2 +CLN sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 +CLN sp2_sp2_60 NA C4A CHB HHB 180.000 5.0 2 +CLN sp2_sp2_89 C3B CAB CBB HBB1 180.000 5.0 2 +CLN sp2_sp2_92 HAB CAB CBB HBB2 180.000 5.0 2 +CLN sp2_sp2_29 C2C C1C NC C4C 0.000 5.0 1 +CLN sp2_sp2_93 C3C C4C NC C1C 0.000 5.0 1 +CLN sp2_sp3_5 CHC C1C C2C CMC -60.000 20.0 6 +CLN sp3_sp3_4 CMC C2C C3C C4C -60.000 10.0 3 +CLN sp3_sp3_19 C1C C2C CMC HMC1 180.000 10.0 3 +CLN sp3_sp3_30 CMC C2C S CBC -60.000 10.0 3 +CLN sp2_sp3_10 CHD C4C C3C C2C 180.000 20.0 6 +CLN sp2_sp3_13 CBC CAC C3C C2C 0.000 20.0 6 +CLN sp2_sp2_45 C3C CAC CBC S 0.000 5.0 1 +CLN sp2_sp2_48 HAC CAC CBC HBC 0.000 5.0 1 +CLN sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 +CLN sp2_sp2_68 NB C4B CHC HHC 180.000 5.0 2 +CLN sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 +CLN sp2_sp2_72 NC C1C CHC HHC 180.000 5.0 2 +CLN const_31 C2D C1D ND C4D 0.000 0.0 1 +CLN const_95 C3D C4D ND C1D 0.000 0.0 1 +CLN const_33 ND C1D C2D C3D 0.000 0.0 1 +CLN const_36 CHD C1D C2D CMD 0.000 0.0 1 +CLN const_37 C1D C2D C3D C4D 0.000 0.0 1 +CLN const_40 CMD C2D C3D CAD 0.000 0.0 1 +CLN sp2_sp3_45 C1D C2D CMD HMD1 150.000 20.0 6 +CLN const_41 C2D C3D C4D ND 0.000 0.0 1 +CLN const_44 CAD C3D C4D CHA 0.000 0.0 1 +CLN sp2_sp3_52 C2D C3D CAD CBD -90.000 20.0 6 +CLN sp3_sp3_31 C3D CAD CBD CGD 180.000 10.0 3 +CLN sp2_sp3_58 O1D CGD CBD CAD 120.000 20.0 6 +CLN sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 +CLN sp2_sp2_76 NC C4C CHD HHD 180.000 5.0 2 +CLN sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 +CLN sp2_sp2_80 ND C1D CHD HHD 180.000 5.0 2 +CLN const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +CLN const_81 C3A C4A NA C1A 0.000 0.0 1 +CLN const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +CLN const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +CLN sp2_sp3_22 C1A C2A CAA CBA -90.000 20.0 6 +CLN const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +CLN const_10 CAA C2A C3A CMA 0.000 0.0 1 +CLN const_11 C2A C3A C4A NA 0.000 0.0 1 +CLN const_14 CMA C3A C4A CHB 0.000 0.0 1 +CLN sp2_sp3_27 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -502,103 +590,134 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CLN chir_01 NA FE C1A C4A negativ -CLN chir_02 NB FE C1B C4B negativ -CLN chir_03 C2C C1C C3C CMC positiv -CLN chir_04 C3C C2C C4C CAC negativ -CLN chir_05 ND FE C1D C4D positiv -CLN chir_06 FE ND NB NA cross2 +CLN chir_1 C2C S C1C C3C negative +CLN chir_2 C3C C2C C4C CAC negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CLN plan-1 CHA 0.020 -CLN plan-1 C1A 0.020 -CLN plan-1 C4D 0.020 -CLN plan-1 HHA 0.020 -CLN plan-2 CHB 0.020 -CLN plan-2 C4A 0.020 -CLN plan-2 C1B 0.020 -CLN plan-2 HHB 0.020 -CLN plan-3 CHC 0.020 -CLN plan-3 C4B 0.020 -CLN plan-3 C1C 0.020 -CLN plan-3 HHC 0.020 -CLN plan-4 CHD 0.020 -CLN plan-4 C4C 0.020 -CLN plan-4 C1D 0.020 -CLN plan-4 HHD 0.020 -CLN plan-5 C1A 0.020 -CLN plan-5 CHA 0.020 -CLN plan-5 NA 0.020 -CLN plan-5 C2A 0.020 -CLN plan-5 C3A 0.020 -CLN plan-5 C4A 0.020 -CLN plan-5 CAA 0.020 -CLN plan-5 CMA 0.020 -CLN plan-5 CHB 0.020 -CLN plan-5 HHA 0.020 -CLN plan-5 HHB 0.020 -CLN plan-6 CGA 0.020 -CLN plan-6 CBA 0.020 -CLN plan-6 O1A 0.020 -CLN plan-6 O2A 0.020 -CLN plan-7 C1B 0.020 -CLN plan-7 CHB 0.020 -CLN plan-7 NB 0.020 -CLN plan-7 C2B 0.020 -CLN plan-7 C3B 0.020 -CLN plan-7 C4B 0.020 -CLN plan-7 CMB 0.020 -CLN plan-7 CAB 0.020 -CLN plan-7 CHC 0.020 -CLN plan-7 HHB 0.020 -CLN plan-7 HAB 0.020 -CLN plan-7 HHC 0.020 -CLN plan-8 CAB 0.020 -CLN plan-8 C3B 0.020 -CLN plan-8 CBB 0.020 -CLN plan-8 HAB 0.020 -CLN plan-8 HBB1 0.020 -CLN plan-8 HBB2 0.020 -CLN plan-9 NC 0.020 -CLN plan-9 FE 0.020 -CLN plan-9 C1C 0.020 -CLN plan-9 C4C 0.020 -CLN plan-10 C1C 0.020 -CLN plan-10 CHC 0.020 -CLN plan-10 NC 0.020 -CLN plan-10 C2C 0.020 -CLN plan-10 HHC 0.020 -CLN plan-11 C4C 0.020 -CLN plan-11 CHD 0.020 -CLN plan-11 NC 0.020 -CLN plan-11 C3C 0.020 -CLN plan-11 HHD 0.020 -CLN plan-12 CAC 0.020 -CLN plan-12 C3C 0.020 -CLN plan-12 CBC 0.020 -CLN plan-12 HAC 0.020 -CLN plan-12 HBC 0.020 -CLN plan-13 CBC 0.020 -CLN plan-13 CAC 0.020 -CLN plan-13 S 0.020 -CLN plan-13 HBC 0.020 -CLN plan-13 HAC 0.020 -CLN plan-14 C1D 0.020 -CLN plan-14 CHD 0.020 -CLN plan-14 ND 0.020 -CLN plan-14 C2D 0.020 -CLN plan-14 C3D 0.020 -CLN plan-14 C4D 0.020 -CLN plan-14 CMD 0.020 -CLN plan-14 CAD 0.020 -CLN plan-14 CHA 0.020 -CLN plan-14 HHD 0.020 -CLN plan-14 HHA 0.020 -CLN plan-15 CGD 0.020 -CLN plan-15 CBD 0.020 -CLN plan-15 O1D 0.020 -CLN plan-15 O2D 0.020 +CLN plan-1 C1B 0.020 +CLN plan-1 C2B 0.020 +CLN plan-1 C3B 0.020 +CLN plan-1 C4B 0.020 +CLN plan-1 CAB 0.020 +CLN plan-1 CHB 0.020 +CLN plan-1 CHC 0.020 +CLN plan-1 CMB 0.020 +CLN plan-1 NB 0.020 +CLN plan-2 C1D 0.020 +CLN plan-2 C2D 0.020 +CLN plan-2 C3D 0.020 +CLN plan-2 C4D 0.020 +CLN plan-2 CAD 0.020 +CLN plan-2 CHA 0.020 +CLN plan-2 CHD 0.020 +CLN plan-2 CMD 0.020 +CLN plan-2 ND 0.020 +CLN plan-3 C1A 0.020 +CLN plan-3 C2A 0.020 +CLN plan-3 C3A 0.020 +CLN plan-3 C4A 0.020 +CLN plan-3 CAA 0.020 +CLN plan-3 CHA 0.020 +CLN plan-3 CHB 0.020 +CLN plan-3 CMA 0.020 +CLN plan-3 NA 0.020 +CLN plan-4 C1A 0.020 +CLN plan-4 C4D 0.020 +CLN plan-4 CHA 0.020 +CLN plan-4 HHA 0.020 +CLN plan-5 C1B 0.020 +CLN plan-5 C4A 0.020 +CLN plan-5 CHB 0.020 +CLN plan-5 HHB 0.020 +CLN plan-6 C1C 0.020 +CLN plan-6 C4B 0.020 +CLN plan-6 CHC 0.020 +CLN plan-6 HHC 0.020 +CLN plan-7 C1D 0.020 +CLN plan-7 C4C 0.020 +CLN plan-7 CHD 0.020 +CLN plan-7 HHD 0.020 +CLN plan-8 CBA 0.020 +CLN plan-8 CGA 0.020 +CLN plan-8 O1A 0.020 +CLN plan-8 O2A 0.020 +CLN plan-9 C3B 0.020 +CLN plan-9 CAB 0.020 +CLN plan-9 CBB 0.020 +CLN plan-9 HAB 0.020 +CLN plan-10 CAB 0.020 +CLN plan-10 CBB 0.020 +CLN plan-10 HBB1 0.020 +CLN plan-10 HBB2 0.020 +CLN plan-11 C1C 0.020 +CLN plan-11 C2C 0.020 +CLN plan-11 CHC 0.020 +CLN plan-11 NC 0.020 +CLN plan-12 C3C 0.020 +CLN plan-12 C4C 0.020 +CLN plan-12 CHD 0.020 +CLN plan-12 NC 0.020 +CLN plan-13 C3C 0.020 +CLN plan-13 CAC 0.020 +CLN plan-13 CBC 0.020 +CLN plan-13 HAC 0.020 +CLN plan-14 CAC 0.020 +CLN plan-14 CBC 0.020 +CLN plan-14 HBC 0.020 +CLN plan-14 S 0.020 +CLN plan-15 CBD 0.020 +CLN plan-15 CGD 0.020 +CLN plan-15 O1D 0.020 +CLN plan-15 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CLN ring-1 NB YES +CLN ring-1 C1B YES +CLN ring-1 C2B YES +CLN ring-1 C3B YES +CLN ring-1 C4B YES +CLN ring-2 NC NO +CLN ring-2 C1C NO +CLN ring-2 C2C NO +CLN ring-2 C3C NO +CLN ring-2 C4C NO +CLN ring-3 C2C NO +CLN ring-3 C3C NO +CLN ring-3 CAC NO +CLN ring-3 CBC NO +CLN ring-3 S NO +CLN ring-4 ND YES +CLN ring-4 C1D YES +CLN ring-4 C2D YES +CLN ring-4 C3D YES +CLN ring-4 C4D YES +CLN ring-5 NA YES +CLN ring-5 C1A YES +CLN ring-5 C2A YES +CLN ring-5 C3A YES +CLN ring-5 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLN acedrg 290 "dictionary generator" +CLN acedrg_database 12 "data source" +CLN rdkit 2019.09.1 "Chemoinformatics tool" +CLN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CLN servalcat 0.4.62 'optimization tool' diff --git a/c/CNB.cif b/c/CNB.cif index 58dfff028f..ba6e47628c 100644 --- a/c/CNB.cif +++ b/c/CNB.cif @@ -7,40 +7,42 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CNB CNB 'OXO-IRON CLUSTER 1 ' NON-POLYMER 22 14 . +CNB CNB "OXO-IRON CLUSTER 1" NON-POLYMER 19 11 . data_comp_CNB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNB O2U O OH1 0.000 0.000 0.000 0.000 -CNB H2U H H 0.000 0.302 -0.806 -0.392 -CNB FE2 FE FE 0.000 -1.292 0.903 -0.846 -CNB O2A O OH1 0.000 -1.320 -0.349 -2.125 -CNB H2A H H 0.000 -1.128 -0.077 -3.010 -CNB O2B O OH1 0.000 -0.868 2.135 -2.074 -CNB H2B H H 0.000 -0.777 1.849 -2.971 -CNB O12 O O2 0.000 -1.234 2.156 0.418 -CNB FE1 FE FE 0.000 -1.063 1.343 1.994 -CNB O1B O OH1 0.000 0.710 1.570 1.910 -CNB H1B H H 0.000 1.061 2.008 1.149 -CNB O1A O OH1 0.000 -0.895 0.692 3.653 -CNB H1A H H 0.000 -0.024 0.640 4.018 -CNB O23 O O2 0.000 -3.002 0.559 -0.485 -CNB FE3 FE FE 0.000 -3.064 -0.465 0.972 -CNB O13 O O2 0.000 -2.800 0.947 2.025 -CNB O3U O OH1 0.000 -4.730 -0.961 0.542 -CNB H3U H H 0.000 -5.106 -0.600 -0.247 -CNB O3B O OH1 0.000 -3.132 -1.518 2.417 -CNB H3B H H 0.000 -3.025 -1.110 3.264 -CNB O3A O OH1 0.000 -1.665 -1.400 0.364 -CNB H3A H H 0.000 -1.296 -1.146 -0.468 +CNB FE1 FE1 FE FE 6.00 12.996 51.222 -14.833 +CNB FE2 FE2 FE FE 7.00 10.173 51.554 -13.326 +CNB FE3 FE3 FE FE 7.00 12.978 53.499 -12.436 +CNB O3A O3A O O -1 12.904 55.509 -12.775 +CNB O3B O3B O O -1 14.976 53.638 -12.049 +CNB O3U O3U O O -1 12.574 53.816 -10.462 +CNB O23 O23 O O -2 10.980 53.359 -12.823 +CNB O13 O13 O O -2 13.383 53.180 -14.410 +CNB O12 O12 O O -2 11.037 51.681 -15.170 +CNB O1A O1A O O -1 13.415 51.564 -16.800 +CNB O1B O1B O O -1 12.611 49.264 -15.254 +CNB O2A O2A O O -1 8.510 52.496 -14.040 +CNB O2B O2B O O -1 9.309 51.426 -11.482 +CNB O2U O2U O O -1 9.367 49.748 -13.829 +CNB H3A H3A H H 0 12.077 55.763 -12.821 +CNB H3B H3B H H 0 15.094 53.928 -11.242 +CNB H3U H3U H H 0 11.716 53.836 -10.343 +CNB H1A H1A H H 0 12.675 51.638 -17.244 +CNB H1B H1B H H 0 11.754 49.138 -15.283 +CNB H2A H2A H H 0 7.802 52.093 -13.746 +CNB H2B H2B H H 0 8.455 51.318 -11.571 +CNB H2U H2U H H 0 8.503 49.799 -13.796 loop_ _chem_comp_tree.comp_id @@ -49,60 +51,85 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CNB O2U n/a FE2 START -CNB H2U O2U . . +CNB H2U O2U . . CNB FE2 O2U O23 . CNB O2A FE2 H2A . -CNB H2A O2A . . +CNB H2A O2A . . CNB O2B FE2 H2B . -CNB H2B O2B . . +CNB H2B O2B . . CNB O12 FE2 FE1 . CNB FE1 O12 O1A . CNB O1B FE1 H1B . -CNB H1B O1B . . +CNB H1B O1B . . CNB O1A FE1 H1A . -CNB H1A O1A . . +CNB H1A O1A . . CNB O23 FE2 FE3 . CNB FE3 O23 O3A . -CNB O13 FE3 . . +CNB O13 FE3 . . CNB O3U FE3 H3U . -CNB H3U O3U . . +CNB H3U O3U . . CNB O3B FE3 H3B . -CNB H3B O3B . . +CNB H3B O3B . . CNB O3A FE3 H3A . -CNB H3A O3A . END -CNB FE1 O13 . ADD +CNB H3A O3A . END +CNB FE1 O13 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CNB O3A O(H) +CNB O3B O(H) +CNB O3U O(H) +CNB O23 O +CNB O13 O +CNB O12 O +CNB O1A O(H) +CNB O1B O(H) +CNB O2A O(H) +CNB O2B O(H) +CNB O2U O(H) +CNB H3A H(O) +CNB H3B H(O) +CNB H3U H(O) +CNB H1A H(O) +CNB H1B H(O) +CNB H2A H(O) +CNB H2B H(O) +CNB H2U H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNB FE1 O13 single 1.870 0.020 1.870 0.020 -CNB FE1 O12 single 1.870 0.020 1.870 0.020 -CNB O1A FE1 single 1.970 0.020 1.970 0.020 -CNB O1B FE1 single 1.970 0.020 1.970 0.020 -CNB O23 FE2 single 1.870 0.020 1.870 0.020 -CNB O12 FE2 single 1.870 0.020 1.870 0.020 -CNB O2A FE2 single 1.970 0.020 1.970 0.020 -CNB O2B FE2 single 1.970 0.020 1.970 0.020 -CNB FE2 O2U single 1.970 0.020 1.970 0.020 -CNB O3A FE3 single 1.970 0.020 1.970 0.020 -CNB O3B FE3 single 1.970 0.020 1.970 0.020 -CNB O3U FE3 single 1.970 0.020 1.970 0.020 -CNB FE3 O23 single 1.870 0.020 1.870 0.020 -CNB O13 FE3 single 1.870 0.020 1.870 0.020 -CNB H3A O3A single 0.970 0.012 0.967 0.020 -CNB H3B O3B single 0.970 0.012 0.967 0.020 -CNB H3U O3U single 0.970 0.012 0.967 0.020 -CNB H1A O1A single 0.970 0.012 0.967 0.020 -CNB H1B O1B single 0.970 0.012 0.967 0.020 -CNB H2A O2A single 0.970 0.012 0.967 0.020 -CNB H2B O2B single 0.970 0.012 0.967 0.020 -CNB H2U O2U single 0.970 0.012 0.967 0.020 +CNB FE1 O13 SING n 2.04 0.08 2.04 0.08 +CNB FE1 O12 SING n 2.04 0.08 2.04 0.08 +CNB FE1 O1A SING n 2.04 0.08 2.04 0.08 +CNB FE1 O1B SING n 2.04 0.08 2.04 0.08 +CNB FE2 O23 SING n 2.04 0.08 2.04 0.08 +CNB FE2 O12 SING n 2.04 0.08 2.04 0.08 +CNB FE2 O2A SING n 2.04 0.08 2.04 0.08 +CNB FE2 O2B SING n 2.04 0.08 2.04 0.08 +CNB FE2 O2U SING n 2.04 0.08 2.04 0.08 +CNB FE3 O3A SING n 2.04 0.08 2.04 0.08 +CNB FE3 O3B SING n 2.04 0.08 2.04 0.08 +CNB FE3 O3U SING n 2.04 0.08 2.04 0.08 +CNB FE3 O23 SING n 2.04 0.08 2.04 0.08 +CNB FE3 O13 SING n 2.04 0.08 2.04 0.08 +CNB O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O3U H3U SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O1A H1A SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O2A H2A SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +CNB O2U H2U SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -111,82 +138,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNB H2U O2U FE2 120.000 3.000 -CNB O2U FE2 O2A 90.000 3.000 -CNB O2U FE2 O2B 120.000 3.000 -CNB O2U FE2 O12 90.000 3.000 -CNB O2U FE2 O23 120.000 3.000 -CNB O2A FE2 O2B 90.000 3.000 -CNB O2A FE2 O12 180.000 3.000 -CNB O2B FE2 O12 90.000 3.000 -CNB O2A FE2 O23 90.000 3.000 -CNB O2B FE2 O23 120.000 3.000 -CNB O12 FE2 O23 90.000 3.000 -CNB FE2 O2A H2A 120.000 3.000 -CNB FE2 O2B H2B 120.000 3.000 -CNB FE2 O12 FE1 120.000 3.000 -CNB O12 FE1 O1B 90.000 3.000 -CNB O12 FE1 O1A 180.000 3.000 -CNB O12 FE1 O13 90.000 3.000 -CNB O1B FE1 O1A 90.000 3.000 -CNB O1B FE1 O13 180.000 3.000 -CNB O1A FE1 O13 90.000 3.000 -CNB FE1 O1B H1B 120.000 3.000 -CNB FE1 O1A H1A 120.000 3.000 -CNB FE2 O23 FE3 120.000 3.000 -CNB O23 FE3 O13 90.000 3.000 -CNB O23 FE3 O3U 90.000 3.000 -CNB O23 FE3 O3B 180.000 3.000 -CNB O23 FE3 O3A 90.000 3.000 -CNB O13 FE3 O3U 120.000 3.000 -CNB O13 FE3 O3B 90.000 3.000 -CNB O3U FE3 O3B 90.000 3.000 -CNB O13 FE3 O3A 120.000 3.000 -CNB O3U FE3 O3A 120.000 3.000 -CNB O3B FE3 O3A 90.000 3.000 -CNB FE3 O13 FE1 120.000 3.000 -CNB FE3 O3U H3U 120.000 3.000 -CNB FE3 O3B H3B 120.000 3.000 -CNB FE3 O3A H3A 120.000 3.000 +CNB FE1 O1A H1A 109.47 5.0 +CNB FE1 O1B H1B 109.47 5.0 +CNB FE2 O2A H2A 109.47 5.0 +CNB FE2 O2B H2B 109.47 5.0 +CNB FE2 O2U H2U 109.47 5.0 +CNB FE3 O3A H3A 109.47 5.0 +CNB FE3 O3B H3B 109.47 5.0 +CNB FE3 O3U H3U 109.47 5.0 +CNB O1A FE1 O1B 90.016 6.122 +CNB O1A FE1 O12 90.016 6.122 +CNB O1A FE1 O13 90.016 6.122 +CNB O1B FE1 O12 90.016 6.122 +CNB O1B FE1 O13 180.0 10.177 +CNB O12 FE1 O13 90.016 6.122 +CNB O2U FE2 O12 90.016 6.122 +CNB O2U FE2 O2A 90.016 6.122 +CNB O2U FE2 O2B 90.016 6.122 +CNB O2U FE2 O23 180.0 10.177 +CNB O12 FE2 O2A 90.016 6.122 +CNB O12 FE2 O2B 180.0 10.177 +CNB O12 FE2 O23 90.016 6.122 +CNB O2A FE2 O2B 90.016 6.122 +CNB O2A FE2 O23 90.016 6.122 +CNB O2B FE2 O23 90.016 6.122 +CNB O3A FE3 O3B 90.016 6.122 +CNB O3A FE3 O3U 90.016 6.122 +CNB O3A FE3 O23 90.016 6.122 +CNB O3A FE3 O13 90.016 6.122 +CNB O3B FE3 O3U 90.016 6.122 +CNB O3B FE3 O23 180.0 10.177 +CNB O3B FE3 O13 90.016 6.122 +CNB O3U FE3 O23 90.016 6.122 +CNB O3U FE3 O13 180.0 10.177 +CNB O23 FE3 O13 90.016 6.122 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CNB var_1 H2U O2U FE2 O2A 0.000 20.000 1 -CNB var_2 H2A O2A FE2 O2B 0.000 20.000 1 -CNB var_3 H2B O2B FE2 O2A 0.000 20.000 1 -CNB var_4 FE1 O12 FE2 O23 0.000 20.000 1 -CNB var_5 FE2 O12 FE1 O13 0.000 20.000 1 -CNB var_6 FE3 O13 FE1 O12 0.000 20.000 1 -CNB var_7 H1B O1B FE1 O12 0.000 20.000 1 -CNB var_8 H1A O1A FE1 O1B 0.000 20.000 1 -CNB var_9 FE3 O23 FE2 O12 0.000 20.000 1 -CNB var_10 FE2 O23 FE3 O13 0.000 20.000 1 -CNB var_11 FE1 O13 FE3 O23 0.000 20.000 1 -CNB var_12 H3U O3U FE3 O23 0.000 20.000 1 -CNB var_13 H3B O3B FE3 O13 0.000 20.000 1 -CNB var_14 H3A O3A FE3 O23 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CNB acedrg 290 "dictionary generator" +CNB acedrg_database 12 "data source" +CNB rdkit 2019.09.1 "Chemoinformatics tool" +CNB servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CNB chir_01 FE1 O12 O1A O1B cross2 . . . . . -CNB chir_02 FE2 O2A O12 O2B cross3 O2U O23 . . . -CNB chir_03 FE3 O23 O3B O13 cross3 O3A O3U . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CNB servalcat 0.4.62 'optimization tool' diff --git a/c/CNC.cif b/c/CNC.cif index 304b857cd7..57080c6323 100644 --- a/c/CNC.cif +++ b/c/CNC.cif @@ -7,198 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CNC CNC 'CO-CYANOCOBALAMIN ' NON-POLYMER 180 93 . +CNC CNC CYANOCOBALAMIN NON-POLYMER 180 92 . data_comp_CNC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNC N1A N NS 0.000 -0.134 -0.225 -0.125 -CNC C1A C CSP 0.000 -0.470 0.173 0.882 -CNC CO CO CO 2.000 -0.947 0.736 2.441 -CNC N24 N N -1.000 -1.641 2.335 1.804 -CNC C19 C C 0.000 -3.013 2.399 1.655 -CNC C1 C CT 0.000 -3.799 1.344 2.422 -CNC C20 C CH3 0.000 -3.837 1.801 3.873 -CNC H203 H H 0.000 -4.664 2.446 4.018 -CNC H202 H H 0.000 -3.932 0.957 4.506 -CNC H201 H H 0.000 -2.942 2.316 4.104 -CNC C18 C CH1 0.000 -3.413 3.674 0.948 -CNC H18 H H 0.000 -3.990 4.319 1.624 -CNC C60 C CH2 0.000 -4.187 3.414 -0.311 -CNC H601 H H 0.000 -3.968 4.276 -0.945 -CNC H602 H H 0.000 -5.232 3.451 0.002 -CNC C61 C C 0.000 -3.937 2.142 -1.085 -CNC N62 N NH2 0.000 -4.307 2.133 -2.397 -CNC H622 H H 0.000 -4.731 2.954 -2.820 -CNC H621 H H 0.000 -4.164 1.306 -2.969 -CNC O63 O O 0.000 -2.964 1.419 -0.859 -CNC C17 C CT 0.000 -2.036 4.322 0.627 -CNC C54 C CH3 0.000 -1.613 3.860 -0.764 -CNC H543 H H 0.000 -1.152 2.909 -0.695 -CNC H542 H H 0.000 -2.466 3.794 -1.389 -CNC H541 H H 0.000 -0.928 4.555 -1.174 -CNC C16 C C 0.000 -1.061 3.552 1.516 -CNC C15 C C 0.000 0.133 3.776 1.959 -CNC C53 C CH3 0.000 0.983 4.890 1.504 -CNC H533 H H 0.000 1.997 4.595 1.552 -CNC H532 H H 0.000 0.728 5.136 0.508 -CNC H531 H H 0.000 0.824 5.726 2.131 -CNC C14 C C 0.000 0.584 2.853 3.000 -CNC N23 N N 0.000 0.640 1.534 2.883 -CNC C13 C CH1 0.000 1.391 3.430 4.199 -CNC H13 H H 0.000 2.363 3.754 3.801 -CNC C48 C CH2 0.000 0.848 4.583 5.029 -CNC H481 H H 0.000 -0.019 4.211 5.577 -CNC H482 H H 0.000 0.531 5.364 4.334 -CNC C49 C CH2 0.000 1.870 5.160 6.017 -CNC H491 H H 0.000 2.874 4.997 5.618 -CNC H492 H H 0.000 1.769 4.638 6.970 -CNC C50 C C 0.000 1.642 6.644 6.225 -CNC N52 N NH2 0.000 2.626 7.310 6.878 -CNC H522 H H 0.000 3.454 6.819 7.197 -CNC H521 H H 0.000 2.543 8.306 7.053 -CNC O51 O O 0.000 0.572 7.202 6.029 -CNC C12 C CT 0.000 1.663 2.290 5.142 -CNC C46 C CH3 0.000 0.904 2.488 6.461 -CNC H463 H H 0.000 1.371 3.251 7.029 -CNC H462 H H 0.000 -0.098 2.766 6.255 -CNC H461 H H 0.000 0.911 1.584 7.014 -CNC C47 C CH3 0.000 3.137 1.994 5.399 -CNC H473 H H 0.000 3.574 2.804 5.921 -CNC H472 H H 0.000 3.224 1.112 5.979 -CNC H471 H H 0.000 3.636 1.859 4.475 -CNC C11 C C 0.000 1.011 1.247 4.189 -CNC C10 C C1 0.000 1.001 0.016 4.603 -CNC H10 H H 0.000 1.772 -0.267 5.300 -CNC C9 C C 0.000 0.066 -1.004 4.226 -CNC N22 N N 0.000 -0.641 -0.841 3.204 -CNC C8 C CH1 0.000 0.435 -2.482 4.460 -CNC H8 H H 0.000 1.476 -2.647 4.146 -CNC C41 C CH2 0.000 0.294 -2.850 5.910 -CNC H411 H H 0.000 -0.029 -3.891 5.974 -CNC H412 H H 0.000 -0.466 -2.206 6.358 -CNC C42 C CH2 0.000 1.602 -2.679 6.651 -CNC H421 H H 0.000 1.951 -1.644 6.641 -CNC H422 H H 0.000 2.387 -3.330 6.261 -CNC C43 C C 0.000 1.267 -3.084 8.067 -CNC N45 N NH2 0.000 1.985 -2.472 9.030 -CNC H452 H H 0.000 2.694 -1.790 8.784 -CNC H451 H H 0.000 1.821 -2.688 10.006 -CNC O44 O O 0.000 0.231 -3.649 8.405 -CNC C7 C CT 0.000 -0.502 -3.213 3.493 -CNC C36 C CH3 0.000 -1.283 -4.361 4.085 -CNC H363 H H 0.000 -0.631 -4.974 4.648 -CNC H362 H H 0.000 -2.044 -3.979 4.713 -CNC H361 H H 0.000 -1.718 -4.927 3.304 -CNC C37 C CH2 0.000 0.382 -3.503 2.279 -CNC H371 H H 0.000 1.085 -2.673 2.188 -CNC H372 H H 0.000 -0.272 -3.522 1.404 -CNC C38 C C 0.000 1.137 -4.791 2.367 -CNC N40 N NH2 0.000 1.543 -5.281 1.191 -CNC H402 H H 0.000 1.333 -4.785 0.336 -CNC H401 H H 0.000 2.061 -6.148 1.155 -CNC O39 O O 0.000 1.737 -5.140 3.378 -CNC C6 C C 0.000 -1.354 -2.011 2.990 -CNC C5 C C 0.000 -2.671 -2.155 2.897 -CNC C35 C CH3 0.000 -3.267 -3.418 2.351 -CNC H353 H H 0.000 -4.206 -3.204 1.912 -CNC H352 H H 0.000 -2.619 -3.826 1.619 -CNC H351 H H 0.000 -3.395 -4.116 3.138 -CNC C4 C C 0.000 -3.365 -0.894 2.859 -CNC C3 C CH1 0.000 -4.912 -0.729 2.755 -CNC H3 H H 0.000 -5.249 -1.470 2.017 -CNC C30 C CH2 0.000 -5.756 -0.941 3.968 -CNC H301 H H 0.000 -6.678 -0.371 3.834 -CNC H302 H H 0.000 -5.207 -0.547 4.826 -CNC C31 C CH2 0.000 -6.090 -2.387 4.206 -CNC H311 H H 0.000 -5.231 -3.055 4.113 -CNC H312 H H 0.000 -6.905 -2.756 3.581 -CNC C32 C C 0.000 -6.537 -2.340 5.642 -CNC N33 N NH2 0.000 -6.207 -3.408 6.399 -CNC H332 H H 0.000 -5.689 -4.180 5.995 -CNC H331 H H 0.000 -6.475 -3.446 7.375 -CNC O34 O O 0.000 -6.788 -1.303 6.247 -CNC C2 C CT 0.000 -5.141 0.655 2.108 -CNC C26 C CH2 0.000 -4.913 0.173 0.701 -CNC H261 H H 0.000 -4.013 -0.442 0.775 -CNC H262 H H 0.000 -4.686 1.084 0.143 -CNC C27 C C 0.000 -5.984 -0.593 -0.007 -CNC N29 N NH2 0.000 -5.984 -0.436 -1.339 -CNC H292 H H 0.000 -5.297 0.160 -1.782 -CNC H291 H H 0.000 -6.672 -0.914 -1.908 -CNC O28 O O 0.000 -6.976 -1.059 0.528 -CNC C25 C CH3 0.000 -6.417 1.436 2.322 -CNC H253 H H 0.000 -7.192 1.006 1.744 -CNC H252 H H 0.000 -6.679 1.405 3.346 -CNC H251 H H 0.000 -6.267 2.440 2.024 -CNC N21 N N 0.000 -2.738 0.166 2.364 -CNC C55 C CH2 0.000 -2.020 5.795 0.786 -CNC H551 H H 0.000 -1.033 6.185 0.528 -CNC H552 H H 0.000 -2.256 6.059 1.819 -CNC C56 C CH2 0.000 -3.053 6.391 -0.133 -CNC H561 H H 0.000 -4.071 6.171 0.194 -CNC H562 H H 0.000 -2.924 6.060 -1.166 -CNC C57 C C 0.000 -2.808 7.859 -0.047 -CNC O58 O O 0.000 -1.976 8.350 0.703 -CNC N59 N NH1 0.000 -3.667 8.557 -0.788 -CNC H59 H H 0.000 -4.373 8.099 -1.346 -CNC C1P C CH2 0.000 -3.547 9.990 -0.760 -CNC H1P1 H H 0.000 -2.517 10.220 -1.042 -CNC H1P2 H H 0.000 -3.716 10.295 0.275 -CNC C2P C CH1 0.000 -4.499 10.734 -1.669 -CNC H2P H H 0.000 -5.502 10.310 -1.517 -CNC C3P C CH3 0.000 -4.541 12.184 -1.203 -CNC H3P3 H H 0.000 -4.880 12.223 -0.201 -CNC H3P2 H H 0.000 -3.569 12.602 -1.264 -CNC H3P1 H H 0.000 -5.201 12.735 -1.821 -CNC O3 O O2 0.000 -4.175 10.604 -3.104 -CNC P P P 0.000 -5.483 9.964 -3.786 -CNC O4 O OP -0.500 -5.674 8.609 -3.125 -CNC O5 O OP -0.500 -6.597 10.955 -3.464 -CNC O2 O O2 0.000 -5.701 9.702 -5.355 -CNC C3R C CH1 0.000 -7.145 9.379 -5.510 -CNC H3R H H 0.000 -7.659 9.551 -4.554 -CNC C4R C CH1 0.000 -7.391 7.946 -5.961 -CNC H4R H H 0.000 -6.391 7.597 -6.254 -CNC C5R C CH2 0.000 -7.899 6.832 -5.049 -CNC H5R1 H H 0.000 -8.951 6.959 -4.785 -CNC H5R2 H H 0.000 -7.305 6.738 -4.138 -CNC O8R O OH1 0.000 -7.743 5.639 -5.854 -CNC HOR8 H H 0.000 -8.044 4.866 -5.354 -CNC O6R O O2 0.000 -8.101 8.029 -7.224 -CNC C1R C CH1 0.000 -8.054 9.366 -7.804 -CNC H1R H H 0.000 -9.041 9.609 -8.223 -CNC C2R C CH1 0.000 -7.797 10.251 -6.601 -CNC H2R H H 0.000 -8.763 10.617 -6.224 -CNC O7R O OH1 0.000 -6.943 11.372 -6.823 -CNC HOR7 H H 0.000 -7.370 11.984 -7.437 -CNC N1B N NR5 0.000 -7.025 9.528 -8.863 -CNC C2B C CR15 0.000 -5.988 8.683 -8.879 -CNC H2B H H 0.000 -5.985 7.727 -8.369 -CNC N3B N NRD5 0.000 -4.947 9.147 -9.596 -CNC C9B C CR56 0.000 -5.305 10.297 -10.147 -CNC C4B C CR16 0.000 -4.649 11.117 -11.048 -CNC H4B H H 0.000 -3.673 10.861 -11.442 -CNC C5B C CR6 0.000 -5.298 12.279 -11.422 -CNC C5M C CH3 0.000 -4.701 13.142 -12.481 -CNC HM53 H H 0.000 -4.970 14.150 -12.303 -CNC HM52 H H 0.000 -3.648 13.045 -12.460 -CNC HM51 H H 0.000 -5.067 12.839 -13.426 -CNC C6B C CR6 0.000 -6.486 12.672 -10.642 -CNC C6M C CH3 0.000 -7.396 13.777 -11.072 -CNC HM63 H H 0.000 -7.824 14.231 -10.218 -CNC HM62 H H 0.000 -6.841 14.495 -11.617 -CNC HM61 H H 0.000 -8.162 13.380 -11.685 -CNC C7B C CR16 0.000 -7.016 11.911 -9.619 -CNC H7B H H 0.000 -7.783 12.316 -8.971 -CNC C8B C CR56 0.000 -6.556 10.642 -9.440 +CNC CO CO CO CO 2.00 6.508 36.236 85.706 +CNC N21 N21 N NRD5 0 7.787 34.909 85.289 +CNC N22 N22 N NRD5 0 7.640 37.609 85.032 +CNC N23 N23 N NRD5 0 5.221 37.459 86.366 +CNC N24 N24 N NRD5 -1 5.447 34.739 86.180 +CNC C1 C1 C CT 0 7.726 33.797 86.267 +CNC C20 C20 C CH3 0 7.959 34.492 87.621 +CNC C2 C2 C CT 0 8.923 32.862 85.645 +CNC C25 C25 C CH3 0 9.544 31.964 86.739 +CNC C26 C26 C CH2 0 8.475 31.916 84.461 +CNC C27 C27 C C 0 9.503 31.006 83.793 +CNC O28 O28 O O 0 10.147 31.419 82.821 +CNC N29 N29 N NH2 0 9.658 29.759 84.235 +CNC C3 C3 C CH1 0 9.904 33.943 85.025 +CNC C30 C30 C CH2 0 11.132 34.524 85.795 +CNC C31 C31 C CH2 0 12.493 33.852 85.557 +CNC C32 C32 C C 0 13.517 34.171 86.630 +CNC O34 O34 O O 0 14.220 35.182 86.522 +CNC N33 N33 N NH2 0 13.628 33.346 87.665 +CNC C4 C4 C CR5 0 8.917 35.049 84.666 +CNC C5 C5 C C 0 9.032 36.111 83.809 +CNC C35 C35 C CH3 0 9.285 35.864 82.327 +CNC C6 C6 C CR5 0 8.773 37.386 84.286 +CNC C7 C7 C CT 0 9.613 38.674 84.153 +CNC C36 C36 C CH3 0 11.123 38.340 84.216 +CNC C37 C37 C CH2 0 9.326 39.495 82.834 +CNC C38 C38 C C 0 8.023 39.271 82.082 +CNC O39 O39 O O 0 6.951 39.552 82.628 +CNC N40 N40 N NH2 0 8.058 38.801 80.834 +CNC C8 C8 C CH1 0 9.070 39.469 85.402 +CNC C41 C41 C CH2 0 9.818 39.391 86.765 +CNC C42 C42 C CH2 0 9.615 40.544 87.761 +CNC C43 C43 C C 0 10.789 40.718 88.707 +CNC O44 O44 O O 0 10.874 40.003 89.711 +CNC N45 N45 N NH2 0 11.710 41.632 88.420 +CNC C9 C9 C CR5 0 7.691 38.845 85.563 +CNC C10 C10 C C1 0 6.601 39.417 86.207 +CNC C11 C11 C CR5 0 5.464 38.756 86.698 +CNC C12 C12 C CT 0 4.388 39.345 87.616 +CNC C46 C46 C CH3 0 3.453 40.254 86.788 +CNC C47 C47 C CH3 0 5.013 40.201 88.746 +CNC C13 C13 C CH1 0 3.651 38.044 88.067 +CNC C48 C48 C CH2 0 3.780 37.425 89.490 +CNC C49 C49 C CH2 0 2.638 37.723 90.476 +CNC C50 C50 C C 0 3.074 38.051 91.891 +CNC O51 O51 O O 0 3.146 37.150 92.735 +CNC N52 N52 N NH2 0 3.356 39.315 92.184 +CNC C14 C14 C CR5 0 4.099 37.024 87.015 +CNC C15 C15 C C 0 3.491 35.814 86.679 +CNC C53 C53 C CH3 0 2.031 35.830 86.240 +CNC C16 C16 C CR5 0 4.230 34.616 86.633 +CNC C17 C17 C CT 0 3.935 33.139 86.983 +CNC C54 C54 C CH3 0 3.079 32.515 85.841 +CNC C55 C55 C CH2 0 3.158 32.962 88.326 +CNC C56 C56 C CH2 0 3.817 33.408 89.644 +CNC C57 C57 C C 0 2.893 33.437 90.844 +CNC O58 O58 O O 0 1.916 34.204 90.850 +CNC N59 N59 N NH1 0 3.205 32.656 91.898 +CNC C18 C18 C CH1 0 5.413 32.567 87.036 +CNC C60 C60 C CH2 0 5.654 31.046 86.854 +CNC C61 C61 C C 0 5.117 30.156 87.967 +CNC O63 O63 O O 0 5.710 30.092 89.050 +CNC N62 N62 N NH2 0 4.004 29.458 87.737 +CNC C19 C19 C CH1 0 6.225 33.480 86.076 +CNC C1P C1P C CH2 0 2.560 32.682 93.205 +CNC C2P C2P C CH1 0 3.125 33.747 94.139 +CNC C3P C3P C CH3 0 2.281 34.004 95.369 +CNC O3 O3 O O2 0 4.448 33.326 94.575 +CNC O4 O4 O O 0 5.720 33.770 92.434 +CNC O5 O5 O OP -1 6.932 33.221 94.611 +CNC P P P P 0 5.786 33.879 93.920 +CNC O2 O2 O O2 0 5.693 35.439 94.313 +CNC C3R C3R C CH1 0 5.979 35.923 95.624 +CNC C2R C2R C CH1 0 7.297 36.720 95.696 +CNC O7R O7R O OH1 0 8.220 36.294 94.711 +CNC C1R C1R C CH1 0 6.860 38.172 95.515 +CNC O6R O6R O O2 0 5.468 38.232 95.830 +CNC C4R C4R C CH1 0 4.887 36.925 96.025 +CNC C5R C5R C CH2 0 4.343 36.833 97.439 +CNC O8R O8R O OH1 0 5.289 37.201 98.430 +CNC N1B N1B N NR5 0 7.062 38.753 94.190 +CNC C8B C8B C CR56 0 7.945 39.762 93.842 +CNC C2B C2B C CR15 0 6.405 38.418 93.051 +CNC N3B N3B N NRD5 0 6.785 39.108 92.003 +CNC C9B C9B C CR56 0 7.767 39.978 92.471 +CNC C4B C4B C CR16 0 8.520 40.943 91.806 +CNC C5B C5B C CR6 0 9.446 41.695 92.505 +CNC C5M C5M C CH3 0 10.252 42.735 91.748 +CNC C6B C6B C CR6 0 9.632 41.472 93.904 +CNC C6M C6M C CH3 0 10.637 42.268 94.708 +CNC C7B C7B C CR16 0 8.876 40.506 94.560 +CNC N1A N1A N NSP 0 5.139 36.020 82.892 +CNC C1A C1A C C -1 5.679 36.160 84.017 +CNC H201 H201 H H 0 7.852 33.850 88.348 +CNC H202 H202 H H 0 7.330 35.224 87.751 +CNC H203 H203 H H 0 8.854 34.858 87.660 +CNC H251 H251 H H 0 10.320 31.495 86.385 +CNC H252 H252 H H 0 8.887 31.313 87.043 +CNC H253 H253 H H 0 9.830 32.500 87.499 +CNC H261 H261 H H 0 8.071 32.478 83.752 +CNC H262 H262 H H 0 7.752 31.329 84.793 +CNC H291 H291 H H 0 10.246 29.220 83.845 +CNC H292 H292 H H 0 9.184 29.459 84.926 +CNC H3 H3 H H 0 10.228 33.610 84.160 +CNC H301 H301 H H 0 10.944 34.497 86.759 +CNC H302 H302 H H 0 11.227 35.472 85.554 +CNC H311 H311 H H 0 12.838 34.143 84.701 +CNC H312 H312 H H 0 12.371 32.892 85.517 +CNC H331 H331 H H 0 14.225 33.523 88.298 +CNC H332 H332 H H 0 13.121 32.619 87.744 +CNC H351 H351 H H 0 9.303 34.910 82.150 +CNC H352 H352 H H 0 10.137 36.254 82.077 +CNC H353 H353 H H 0 8.577 36.274 81.806 +CNC H361 H361 H H 0 11.400 37.898 83.389 +CNC H362 H362 H H 0 11.299 37.739 84.961 +CNC H363 H363 H H 0 11.641 39.162 84.330 +CNC H371 H371 H H 0 10.047 39.319 82.209 +CNC H372 H372 H H 0 9.381 40.441 83.040 +CNC H401 H401 H H 0 7.301 38.676 80.387 +CNC H402 H402 H H 0 8.831 38.603 80.441 +CNC H8 H8 H H 0 8.933 40.426 85.174 +CNC H411 H411 H H 0 10.779 39.331 86.595 +CNC H412 H412 H H 0 9.555 38.554 87.215 +CNC H421 H421 H H 0 8.817 40.371 88.282 +CNC H422 H422 H H 0 9.479 41.371 87.274 +CNC H451 H451 H H 0 12.401 41.737 88.967 +CNC H452 H452 H H 0 11.656 42.144 87.694 +CNC H10 H10 H H 0 6.681 40.336 86.406 +CNC H461 H461 H H 0 2.724 40.583 87.351 +CNC H462 H462 H H 0 3.079 39.747 86.041 +CNC H463 H463 H H 0 3.958 41.014 86.435 +CNC H471 H471 H H 0 5.398 41.020 88.373 +CNC H472 H472 H H 0 5.721 39.694 89.186 +CNC H473 H473 H H 0 4.328 40.437 89.403 +CNC H13 H13 H H 0 2.681 38.157 87.886 +CNC H481 H481 H H 0 4.626 37.717 89.894 +CNC H482 H482 H H 0 3.837 36.456 89.398 +CNC H491 H491 H H 0 2.057 36.950 90.509 +CNC H492 H492 H H 0 2.113 38.466 90.142 +CNC H521 H521 H H 0 3.609 39.523 93.009 +CNC H522 H522 H H 0 3.301 39.962 91.575 +CNC H531 H531 H H 0 1.734 36.744 86.107 +CNC H532 H532 H H 0 1.485 35.412 86.924 +CNC H533 H533 H H 0 1.938 35.340 85.409 +CNC H541 H541 H H 0 2.211 32.954 85.799 +CNC H542 H542 H H 0 2.939 31.564 86.007 +CNC H543 H543 H H 0 3.533 32.628 84.985 +CNC H551 H551 H H 0 2.932 32.015 88.424 +CNC H552 H552 H H 0 2.312 33.447 88.249 +CNC H561 H561 H H 0 4.193 34.288 89.522 +CNC H562 H562 H H 0 4.553 32.813 89.841 +CNC H59 H59 H H 0 3.870 32.095 91.796 +CNC H18 H18 H H 0 5.786 32.788 87.928 +CNC H601 H601 H H 0 6.614 30.894 86.797 +CNC H602 H602 H H 0 5.276 30.757 86.004 +CNC H621 H621 H H 0 3.671 28.935 88.371 +CNC H622 H622 H H 0 3.588 29.507 86.953 +CNC H1 H1 H H 0 6.109 33.122 85.164 +CNC H1P1 H1P1 H H 0 2.672 31.799 93.628 +CNC H1P2 H1P2 H H 0 1.594 32.837 93.078 +CNC H2P H2P H H 0 3.195 34.586 93.610 +CNC H3P1 H3P1 H H 0 2.702 34.691 95.911 +CNC H3P2 H3P2 H H 0 2.204 33.186 95.889 +CNC H3P3 H3P3 H H 0 1.395 34.303 95.101 +CNC H3R H3R H H 0 6.026 35.173 96.264 +CNC H2R H2R H H 0 7.682 36.602 96.602 +CNC HOR7 HOR7 H H 0 8.978 36.634 94.847 +CNC H1R H1R H H 0 7.339 38.729 96.185 +CNC H4R H4R H H 0 4.125 36.827 95.399 +CNC H5R1 H5R1 H H 0 4.038 35.918 97.610 +CNC H5R2 H5R2 H H 0 3.560 37.417 97.512 +CNC HOR8 HOR8 H H 0 4.929 37.130 99.193 +CNC H2B H2B H H 0 5.748 37.750 93.031 +CNC H4B H4B H H 0 8.395 41.086 90.881 +CNC HM51 HM51 H H 0 10.132 43.610 92.156 +CNC HM52 HM52 H H 0 9.958 42.780 90.822 +CNC HM53 HM53 H H 0 11.195 42.496 91.765 +CNC HM61 HM61 H H 0 10.586 42.022 95.647 +CNC HM62 HM62 H H 0 10.447 43.218 94.628 +CNC HM63 HM63 H H 0 11.536 42.087 94.384 +CNC H7B H7B H H 0 8.999 40.359 95.494 loop_ _chem_comp_tree.comp_id @@ -206,397 +209,584 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CNC N1A n/a C1A START -CNC C1A N1A CO . -CNC CO C1A N24 . -CNC N24 CO C19 . -CNC C19 N24 C18 . -CNC C1 C19 C20 . -CNC C20 C1 H201 . -CNC H203 C20 . . -CNC H202 C20 . . -CNC H201 C20 . . -CNC C18 C19 C17 . -CNC H18 C18 . . -CNC C60 C18 C61 . -CNC H601 C60 . . -CNC H602 C60 . . -CNC C61 C60 O63 . -CNC N62 C61 H621 . -CNC H622 N62 . . -CNC H621 N62 . . -CNC O63 C61 . . -CNC C17 C18 C55 . -CNC C54 C17 H541 . -CNC H543 C54 . . -CNC H542 C54 . . -CNC H541 C54 . . -CNC C16 C17 C15 . -CNC C15 C16 C14 . -CNC C53 C15 H531 . -CNC H533 C53 . . -CNC H532 C53 . . -CNC H531 C53 . . -CNC C14 C15 C13 . -CNC N23 C14 . . -CNC C13 C14 C12 . -CNC H13 C13 . . -CNC C48 C13 C49 . -CNC H481 C48 . . -CNC H482 C48 . . -CNC C49 C48 C50 . -CNC H491 C49 . . -CNC H492 C49 . . -CNC C50 C49 O51 . -CNC N52 C50 H521 . -CNC H522 N52 . . -CNC H521 N52 . . -CNC O51 C50 . . -CNC C12 C13 C11 . -CNC C46 C12 H461 . -CNC H463 C46 . . -CNC H462 C46 . . -CNC H461 C46 . . -CNC C47 C12 H471 . -CNC H473 C47 . . -CNC H472 C47 . . -CNC H471 C47 . . -CNC C11 C12 C10 . -CNC C10 C11 C9 . -CNC H10 C10 . . -CNC C9 C10 C8 . -CNC N22 C9 . . -CNC C8 C9 C7 . -CNC H8 C8 . . -CNC C41 C8 C42 . -CNC H411 C41 . . -CNC H412 C41 . . -CNC C42 C41 C43 . -CNC H421 C42 . . -CNC H422 C42 . . -CNC C43 C42 O44 . -CNC N45 C43 H451 . -CNC H452 N45 . . -CNC H451 N45 . . -CNC O44 C43 . . -CNC C7 C8 C6 . -CNC C36 C7 H361 . -CNC H363 C36 . . -CNC H362 C36 . . -CNC H361 C36 . . -CNC C37 C7 C38 . -CNC H371 C37 . . -CNC H372 C37 . . -CNC C38 C37 O39 . -CNC N40 C38 H401 . -CNC H402 N40 . . -CNC H401 N40 . . -CNC O39 C38 . . -CNC C6 C7 C5 . -CNC C5 C6 C4 . -CNC C35 C5 H351 . -CNC H353 C35 . . -CNC H352 C35 . . -CNC H351 C35 . . -CNC C4 C5 N21 . -CNC C3 C4 C2 . -CNC H3 C3 . . -CNC C30 C3 C31 . -CNC H301 C30 . . -CNC H302 C30 . . -CNC C31 C30 C32 . -CNC H311 C31 . . -CNC H312 C31 . . -CNC C32 C31 O34 . -CNC N33 C32 H331 . -CNC H332 N33 . . -CNC H331 N33 . . -CNC O34 C32 . . -CNC C2 C3 C25 . -CNC C26 C2 C27 . -CNC H261 C26 . . -CNC H262 C26 . . -CNC C27 C26 O28 . -CNC N29 C27 H291 . -CNC H292 N29 . . -CNC H291 N29 . . -CNC O28 C27 . . -CNC C25 C2 H251 . -CNC H253 C25 . . -CNC H252 C25 . . -CNC H251 C25 . . -CNC N21 C4 . . -CNC C55 C17 C56 . -CNC H551 C55 . . -CNC H552 C55 . . -CNC C56 C55 C57 . -CNC H561 C56 . . -CNC H562 C56 . . -CNC C57 C56 N59 . -CNC O58 C57 . . -CNC N59 C57 C1P . -CNC H59 N59 . . -CNC C1P N59 C2P . -CNC H1P1 C1P . . -CNC H1P2 C1P . . -CNC C2P C1P O3 . -CNC H2P C2P . . -CNC C3P C2P H3P1 . -CNC H3P3 C3P . . -CNC H3P2 C3P . . -CNC H3P1 C3P . . -CNC O3 C2P P . -CNC P O3 O2 . -CNC O4 P . . -CNC O5 P . . -CNC O2 P C3R . -CNC C3R O2 C4R . -CNC H3R C3R . . -CNC C4R C3R O6R . -CNC H4R C4R . . -CNC C5R C4R O8R . -CNC H5R1 C5R . . -CNC H5R2 C5R . . -CNC O8R C5R HOR8 . -CNC HOR8 O8R . . -CNC O6R C4R C1R . -CNC C1R O6R N1B . -CNC H1R C1R . . -CNC C2R C1R O7R . -CNC H2R C2R . . -CNC O7R C2R HOR7 . -CNC HOR7 O7R . . -CNC N1B C1R C2B . -CNC C2B N1B N3B . -CNC H2B C2B . . -CNC N3B C2B C9B . -CNC C9B N3B C4B . -CNC C4B C9B C5B . -CNC H4B C4B . . -CNC C5B C4B C6B . -CNC C5M C5B HM51 . -CNC HM53 C5M . . -CNC HM52 C5M . . -CNC HM51 C5M . . -CNC C6B C5B C7B . -CNC C6M C6B HM61 . -CNC HM63 C6M . . -CNC HM62 C6M . . -CNC HM61 C6M . . -CNC C7B C6B C8B . -CNC H7B C7B . . -CNC C8B C7B . END -CNC CO N21 . ADD -CNC CO N22 . ADD -CNC CO N23 . ADD -CNC N21 C1 . ADD -CNC N22 C6 . ADD -CNC N23 C11 . ADD -CNC N24 C16 . ADD -CNC C1 C2 . ADD -CNC C3R C2R . ADD -CNC N1B C8B . ADD -CNC C8B C9B . ADD +CNC N1A n/a C1A START +CNC C1A N1A CO . +CNC CO C1A N24 . +CNC N24 CO C19 . +CNC C19 N24 C18 . +CNC C1 C19 C20 . +CNC C20 C1 H201 . +CNC H203 C20 . . +CNC H202 C20 . . +CNC H201 C20 . . +CNC C18 C19 C17 . +CNC H18 C18 . . +CNC C60 C18 C61 . +CNC H601 C60 . . +CNC H602 C60 . . +CNC C61 C60 O63 . +CNC N62 C61 H621 . +CNC H622 N62 . . +CNC H621 N62 . . +CNC O63 C61 . . +CNC C17 C18 C55 . +CNC C54 C17 H541 . +CNC H543 C54 . . +CNC H542 C54 . . +CNC H541 C54 . . +CNC C16 C17 C15 . +CNC C15 C16 C14 . +CNC C53 C15 H531 . +CNC H533 C53 . . +CNC H532 C53 . . +CNC H531 C53 . . +CNC C14 C15 C13 . +CNC N23 C14 . . +CNC C13 C14 C12 . +CNC H13 C13 . . +CNC C48 C13 C49 . +CNC H481 C48 . . +CNC H482 C48 . . +CNC C49 C48 C50 . +CNC H491 C49 . . +CNC H492 C49 . . +CNC C50 C49 O51 . +CNC N52 C50 H521 . +CNC H522 N52 . . +CNC H521 N52 . . +CNC O51 C50 . . +CNC C12 C13 C11 . +CNC C46 C12 H461 . +CNC H463 C46 . . +CNC H462 C46 . . +CNC H461 C46 . . +CNC C47 C12 H471 . +CNC H473 C47 . . +CNC H472 C47 . . +CNC H471 C47 . . +CNC C11 C12 C10 . +CNC C10 C11 C9 . +CNC H10 C10 . . +CNC C9 C10 C8 . +CNC N22 C9 . . +CNC C8 C9 C7 . +CNC H8 C8 . . +CNC C41 C8 C42 . +CNC H411 C41 . . +CNC H412 C41 . . +CNC C42 C41 C43 . +CNC H421 C42 . . +CNC H422 C42 . . +CNC C43 C42 O44 . +CNC N45 C43 H451 . +CNC H452 N45 . . +CNC H451 N45 . . +CNC O44 C43 . . +CNC C7 C8 C6 . +CNC C36 C7 H361 . +CNC H363 C36 . . +CNC H362 C36 . . +CNC H361 C36 . . +CNC C37 C7 C38 . +CNC H371 C37 . . +CNC H372 C37 . . +CNC C38 C37 O39 . +CNC N40 C38 H401 . +CNC H402 N40 . . +CNC H401 N40 . . +CNC O39 C38 . . +CNC C6 C7 C5 . +CNC C5 C6 C4 . +CNC C35 C5 H351 . +CNC H353 C35 . . +CNC H352 C35 . . +CNC H351 C35 . . +CNC C4 C5 N21 . +CNC C3 C4 C2 . +CNC H3 C3 . . +CNC C30 C3 C31 . +CNC H301 C30 . . +CNC H302 C30 . . +CNC C31 C30 C32 . +CNC H311 C31 . . +CNC H312 C31 . . +CNC C32 C31 O34 . +CNC N33 C32 H331 . +CNC H332 N33 . . +CNC H331 N33 . . +CNC O34 C32 . . +CNC C2 C3 C25 . +CNC C26 C2 C27 . +CNC H261 C26 . . +CNC H262 C26 . . +CNC C27 C26 O28 . +CNC N29 C27 H291 . +CNC H292 N29 . . +CNC H291 N29 . . +CNC O28 C27 . . +CNC C25 C2 H251 . +CNC H253 C25 . . +CNC H252 C25 . . +CNC H251 C25 . . +CNC N21 C4 . . +CNC C55 C17 C56 . +CNC H551 C55 . . +CNC H552 C55 . . +CNC C56 C55 C57 . +CNC H561 C56 . . +CNC H562 C56 . . +CNC C57 C56 N59 . +CNC O58 C57 . . +CNC N59 C57 C1P . +CNC H59 N59 . . +CNC C1P N59 C2P . +CNC H1P1 C1P . . +CNC H1P2 C1P . . +CNC C2P C1P O3 . +CNC H2P C2P . . +CNC C3P C2P H3P1 . +CNC H3P3 C3P . . +CNC H3P2 C3P . . +CNC H3P1 C3P . . +CNC O3 C2P P . +CNC P O3 O2 . +CNC O4 P . . +CNC O5 P . . +CNC O2 P C3R . +CNC C3R O2 C4R . +CNC H3R C3R . . +CNC C4R C3R O6R . +CNC H4R C4R . . +CNC C5R C4R O8R . +CNC H5R1 C5R . . +CNC H5R2 C5R . . +CNC O8R C5R HOR8 . +CNC HOR8 O8R . . +CNC O6R C4R C1R . +CNC C1R O6R N1B . +CNC H1R C1R . . +CNC C2R C1R O7R . +CNC H2R C2R . . +CNC O7R C2R HOR7 . +CNC HOR7 O7R . . +CNC N1B C1R C2B . +CNC C2B N1B N3B . +CNC H2B C2B . . +CNC N3B C2B C9B . +CNC C9B N3B C4B . +CNC C4B C9B C5B . +CNC H4B C4B . . +CNC C5B C4B C6B . +CNC C5M C5B HM51 . +CNC HM53 C5M . . +CNC HM52 C5M . . +CNC HM51 C5M . . +CNC C6B C5B C7B . +CNC C6M C6B HM61 . +CNC HM63 C6M . . +CNC HM62 C6M . . +CNC HM61 C6M . . +CNC C7B C6B C8B . +CNC H7B C7B . . +CNC C8B C7B . END +CNC CO N21 . ADD +CNC CO N22 . ADD +CNC CO N23 . ADD +CNC N21 C1 . ADD +CNC N22 C6 . ADD +CNC N23 C11 . ADD +CNC N24 C16 . ADD +CNC C1 C2 . ADD +CNC C3R C2R . ADD +CNC N1B C8B . ADD +CNC C8B C9B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CNC N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +CNC N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +CNC N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +CNC N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +CNC C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +CNC C20 C(C[5]C[5]2N[5])(H)3 +CNC C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +CNC C25 C(C[5]C[5]2C)(H)3 +CNC C26 C(C[5]C[5]2C)(CNO)(H)2 +CNC C27 C(CC[5]HH)(NHH)(O) +CNC O28 O(CCN) +CNC N29 N(CCO)(H)2 +CNC C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +CNC C30 C(C[5]C[5]2H)(CCHH)(H)2 +CNC C31 C(CC[5]HH)(CNO)(H)2 +CNC C32 C(CCHH)(NHH)(O) +CNC O34 O(CCN) +CNC N33 N(CCO)(H)2 +CNC C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +CNC C5 C(C[5]C[5]N[5])2(CH3) +CNC C35 C(CC[5]2)(H)3 +CNC C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +CNC C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +CNC C36 C(C[5]C[5]2C)(H)3 +CNC C37 C(C[5]C[5]2C)(CNO)(H)2 +CNC C38 C(CC[5]HH)(NHH)(O) +CNC O39 O(CCN) +CNC N40 N(CCO)(H)2 +CNC C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +CNC C41 C(C[5]C[5]2H)(CCHH)(H)2 +CNC C42 C(CC[5]HH)(CNO)(H)2 +CNC C43 C(CCHH)(NHH)(O) +CNC O44 O(CCN) +CNC N45 N(CCO)(H)2 +CNC C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +CNC C10 C(C[5]C[5]N[5])2(H) +CNC C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +CNC C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +CNC C46 C(C[5]C[5]2C)(H)3 +CNC C47 C(C[5]C[5]2C)(H)3 +CNC C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +CNC C48 C(C[5]C[5]2H)(CCHH)(H)2 +CNC C49 C(CC[5]HH)(CNO)(H)2 +CNC C50 C(CCHH)(NHH)(O) +CNC O51 O(CCN) +CNC N52 N(CCO)(H)2 +CNC C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +CNC C15 C(C[5]C[5]N[5])2(CH3) +CNC C53 C(CC[5]2)(H)3 +CNC C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +CNC C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +CNC C54 C(C[5]C[5]2C)(H)3 +CNC C55 C(C[5]C[5]2C)(CCHH)(H)2 +CNC C56 C(CC[5]HH)(CNO)(H)2 +CNC C57 C(CCHH)(NCH)(O) +CNC O58 O(CCN) +CNC N59 N(CCHH)(CCO)(H) +CNC C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +CNC C60 C(C[5]C[5]2H)(CNO)(H)2 +CNC C61 C(CC[5]HH)(NHH)(O) +CNC O63 O(CCN) +CNC N62 N(CCO)(H)2 +CNC C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +CNC C1P C(CCHO)(NCH)(H)2 +CNC C2P C(CHHN)(CH3)(OP)(H) +CNC C3P C(CCHO)(H)3 +CNC O3 O(CCCH)(PO3) +CNC O4 O(PO3) +CNC O5 O(PO3) +CNC P P(OC[5])(OC)(O)2 +CNC O2 O(C[5]C[5]2H)(PO3) +CNC C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +CNC C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +CNC O7R O(C[5]C[5]2H)(H) +CNC C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +CNC O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +CNC C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +CNC C5R C(C[5]C[5]O[5]H)(OH)(H)2 +CNC O8R O(CC[5]HH)(H) +CNC N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +CNC C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +CNC C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +CNC N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +CNC C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +CNC C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +CNC C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +CNC C5M C(C[6a]C[6a]2)(H)3 +CNC C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +CNC C6M C(C[6a]C[6a]2)(H)3 +CNC C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +CNC N1A N(C) +CNC C1A C(N) +CNC H201 H(CC[5]HH) +CNC H202 H(CC[5]HH) +CNC H203 H(CC[5]HH) +CNC H251 H(CC[5]HH) +CNC H252 H(CC[5]HH) +CNC H253 H(CC[5]HH) +CNC H261 H(CC[5]CH) +CNC H262 H(CC[5]CH) +CNC H291 H(NCH) +CNC H292 H(NCH) +CNC H3 H(C[5]C[5]2C) +CNC H301 H(CC[5]CH) +CNC H302 H(CC[5]CH) +CNC H311 H(CCCH) +CNC H312 H(CCCH) +CNC H331 H(NCH) +CNC H332 H(NCH) +CNC H351 H(CCHH) +CNC H352 H(CCHH) +CNC H353 H(CCHH) +CNC H361 H(CC[5]HH) +CNC H362 H(CC[5]HH) +CNC H363 H(CC[5]HH) +CNC H371 H(CC[5]CH) +CNC H372 H(CC[5]CH) +CNC H401 H(NCH) +CNC H402 H(NCH) +CNC H8 H(C[5]C[5]2C) +CNC H411 H(CC[5]CH) +CNC H412 H(CC[5]CH) +CNC H421 H(CCCH) +CNC H422 H(CCCH) +CNC H451 H(NCH) +CNC H452 H(NCH) +CNC H10 H(CC[5]2) +CNC H461 H(CC[5]HH) +CNC H462 H(CC[5]HH) +CNC H463 H(CC[5]HH) +CNC H471 H(CC[5]HH) +CNC H472 H(CC[5]HH) +CNC H473 H(CC[5]HH) +CNC H13 H(C[5]C[5]2C) +CNC H481 H(CC[5]CH) +CNC H482 H(CC[5]CH) +CNC H491 H(CCCH) +CNC H492 H(CCCH) +CNC H521 H(NCH) +CNC H522 H(NCH) +CNC H531 H(CCHH) +CNC H532 H(CCHH) +CNC H533 H(CCHH) +CNC H541 H(CC[5]HH) +CNC H542 H(CC[5]HH) +CNC H543 H(CC[5]HH) +CNC H551 H(CC[5]CH) +CNC H552 H(CC[5]CH) +CNC H561 H(CCCH) +CNC H562 H(CCCH) +CNC H59 H(NCC) +CNC H18 H(C[5]C[5]2C) +CNC H601 H(CC[5]CH) +CNC H602 H(CC[5]CH) +CNC H621 H(NCH) +CNC H622 H(NCH) +CNC H1 H(C[5]C[5]2N[5]) +CNC H1P1 H(CCHN) +CNC H1P2 H(CCHN) +CNC H2P H(CCCO) +CNC H3P1 H(CCHH) +CNC H3P2 H(CCHH) +CNC H3P3 H(CCHH) +CNC H3R H(C[5]C[5]2O) +CNC H2R H(C[5]C[5]2O) +CNC HOR7 H(OC[5]) +CNC H1R H(C[5]N[5a]C[5]O[5]) +CNC H4R H(C[5]C[5]O[5]C) +CNC H5R1 H(CC[5]HO) +CNC H5R2 H(CC[5]HO) +CNC HOR8 H(OC) +CNC H2B H(C[5a]N[5a]2) +CNC H4B H(C[6a]C[5a,6a]C[6a]) +CNC HM51 H(CC[6a]HH) +CNC HM52 H(CC[6a]HH) +CNC HM53 H(CC[6a]HH) +CNC HM61 H(CC[6a]HH) +CNC HM62 H(CC[6a]HH) +CNC HM63 H(CC[6a]HH) +CNC H7B H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNC CO N21 single 1.810 0.020 1.810 0.020 -CNC CO N22 single 1.810 0.020 1.810 0.020 -CNC CO N23 single 1.810 0.020 1.810 0.020 -CNC N24 CO single 1.810 0.020 1.810 0.020 -CNC CO C1A single 1.780 0.020 1.780 0.020 -CNC N21 C1 single 1.455 0.020 1.455 0.020 -CNC N21 C4 double 1.260 0.020 1.260 0.020 -CNC N22 C6 single 1.330 0.020 1.330 0.020 -CNC N22 C9 double 1.260 0.020 1.260 0.020 -CNC N23 C11 single 1.330 0.020 1.330 0.020 -CNC N23 C14 double 1.260 0.020 1.260 0.020 -CNC N24 C16 single 1.330 0.020 1.330 0.020 -CNC C19 N24 double 1.260 0.020 1.260 0.020 -CNC C20 C1 single 1.524 0.020 1.524 0.020 -CNC C1 C2 single 1.524 0.020 1.524 0.020 -CNC C1 C19 single 1.507 0.020 1.507 0.020 -CNC H201 C20 single 1.089 0.010 0.989 0.005 -CNC H202 C20 single 1.089 0.010 0.989 0.005 -CNC H203 C20 single 1.089 0.010 0.989 0.005 -CNC C25 C2 single 1.524 0.020 1.524 0.020 -CNC C26 C2 single 1.524 0.020 1.524 0.020 -CNC C2 C3 single 1.524 0.020 1.524 0.020 -CNC H251 C25 single 1.089 0.010 0.989 0.005 -CNC H252 C25 single 1.089 0.010 0.989 0.005 -CNC H253 C25 single 1.089 0.010 0.989 0.005 -CNC C27 C26 single 1.510 0.020 1.510 0.020 -CNC H261 C26 single 1.089 0.010 0.989 0.005 -CNC H262 C26 single 1.089 0.010 0.989 0.005 -CNC O28 C27 double 1.220 0.020 1.220 0.020 -CNC N29 C27 single 1.332 0.020 1.332 0.020 -CNC H291 N29 single 1.016 0.010 0.899 0.007 -CNC H292 N29 single 1.016 0.010 0.899 0.007 -CNC C30 C3 single 1.524 0.020 1.524 0.020 -CNC C3 C4 single 1.500 0.020 1.500 0.020 -CNC H3 C3 single 1.089 0.010 0.989 0.005 -CNC C31 C30 single 1.524 0.020 1.524 0.020 -CNC H301 C30 single 1.089 0.010 0.989 0.005 -CNC H302 C30 single 1.089 0.010 0.989 0.005 -CNC C32 C31 single 1.510 0.020 1.510 0.020 -CNC H311 C31 single 1.089 0.010 0.989 0.005 -CNC H312 C31 single 1.089 0.010 0.989 0.005 -CNC O34 C32 double 1.220 0.020 1.220 0.020 -CNC N33 C32 single 1.332 0.020 1.332 0.020 -CNC H331 N33 single 1.016 0.010 0.899 0.007 -CNC H332 N33 single 1.016 0.010 0.899 0.007 -CNC C4 C5 single 1.460 0.020 1.460 0.020 -CNC C35 C5 single 1.500 0.020 1.500 0.020 -CNC C5 C6 double 1.330 0.020 1.330 0.020 -CNC H351 C35 single 1.089 0.010 0.989 0.005 -CNC H352 C35 single 1.089 0.010 0.989 0.005 -CNC H353 C35 single 1.089 0.010 0.989 0.005 -CNC C6 C7 single 1.507 0.020 1.507 0.020 -CNC C36 C7 single 1.524 0.020 1.524 0.020 -CNC C37 C7 single 1.524 0.020 1.524 0.020 -CNC C7 C8 single 1.524 0.020 1.524 0.020 -CNC H361 C36 single 1.089 0.010 0.989 0.005 -CNC H362 C36 single 1.089 0.010 0.989 0.005 -CNC H363 C36 single 1.089 0.010 0.989 0.005 -CNC C38 C37 single 1.510 0.020 1.510 0.020 -CNC H371 C37 single 1.089 0.010 0.989 0.005 -CNC H372 C37 single 1.089 0.010 0.989 0.005 -CNC O39 C38 double 1.220 0.020 1.220 0.020 -CNC N40 C38 single 1.332 0.020 1.332 0.020 -CNC H401 N40 single 1.016 0.010 0.899 0.007 -CNC H402 N40 single 1.016 0.010 0.899 0.007 -CNC C41 C8 single 1.524 0.020 1.524 0.020 -CNC C8 C9 single 1.500 0.020 1.500 0.020 -CNC H8 C8 single 1.089 0.010 0.989 0.005 -CNC C42 C41 single 1.524 0.020 1.524 0.020 -CNC H411 C41 single 1.089 0.010 0.989 0.005 -CNC H412 C41 single 1.089 0.010 0.989 0.005 -CNC C43 C42 single 1.510 0.020 1.510 0.020 -CNC H421 C42 single 1.089 0.010 0.989 0.005 -CNC H422 C42 single 1.089 0.010 0.989 0.005 -CNC O44 C43 double 1.220 0.020 1.220 0.020 -CNC N45 C43 single 1.332 0.020 1.332 0.020 -CNC H451 N45 single 1.016 0.010 0.899 0.007 -CNC H452 N45 single 1.016 0.010 0.899 0.007 -CNC C9 C10 single 1.475 0.020 1.475 0.020 -CNC C10 C11 double 1.340 0.020 1.340 0.020 -CNC H10 C10 single 1.082 0.013 0.975 0.010 -CNC C11 C12 single 1.507 0.020 1.507 0.020 -CNC C46 C12 single 1.524 0.020 1.524 0.020 -CNC C47 C12 single 1.524 0.020 1.524 0.020 -CNC C12 C13 single 1.524 0.020 1.524 0.020 -CNC H461 C46 single 1.089 0.010 0.989 0.005 -CNC H462 C46 single 1.089 0.010 0.989 0.005 -CNC H463 C46 single 1.089 0.010 0.989 0.005 -CNC H471 C47 single 1.089 0.010 0.989 0.005 -CNC H472 C47 single 1.089 0.010 0.989 0.005 -CNC H473 C47 single 1.089 0.010 0.989 0.005 -CNC C48 C13 single 1.524 0.020 1.524 0.020 -CNC C13 C14 single 1.500 0.020 1.500 0.020 -CNC H13 C13 single 1.089 0.010 0.989 0.005 -CNC C49 C48 single 1.524 0.020 1.524 0.020 -CNC H481 C48 single 1.089 0.010 0.989 0.005 -CNC H482 C48 single 1.089 0.010 0.989 0.005 -CNC C50 C49 single 1.510 0.020 1.510 0.020 -CNC H491 C49 single 1.089 0.010 0.989 0.005 -CNC H492 C49 single 1.089 0.010 0.989 0.005 -CNC O51 C50 double 1.220 0.020 1.220 0.020 -CNC N52 C50 single 1.332 0.020 1.332 0.020 -CNC H521 N52 single 1.016 0.010 0.899 0.007 -CNC H522 N52 single 1.016 0.010 0.899 0.007 -CNC C14 C15 single 1.460 0.020 1.460 0.020 -CNC C53 C15 single 1.500 0.020 1.500 0.020 -CNC C15 C16 double 1.330 0.020 1.330 0.020 -CNC H531 C53 single 1.089 0.010 0.989 0.005 -CNC H532 C53 single 1.089 0.010 0.989 0.005 -CNC H533 C53 single 1.089 0.010 0.989 0.005 -CNC C16 C17 single 1.507 0.020 1.507 0.020 -CNC C54 C17 single 1.524 0.020 1.524 0.020 -CNC C55 C17 single 1.524 0.020 1.524 0.020 -CNC C17 C18 single 1.524 0.020 1.524 0.020 -CNC H541 C54 single 1.089 0.010 0.989 0.005 -CNC H542 C54 single 1.089 0.010 0.989 0.005 -CNC H543 C54 single 1.089 0.010 0.989 0.005 -CNC C56 C55 single 1.524 0.020 1.524 0.020 -CNC H551 C55 single 1.089 0.010 0.989 0.005 -CNC H552 C55 single 1.089 0.010 0.989 0.005 -CNC C57 C56 single 1.510 0.020 1.510 0.020 -CNC H561 C56 single 1.089 0.010 0.989 0.005 -CNC H562 C56 single 1.089 0.010 0.989 0.005 -CNC O58 C57 double 1.220 0.020 1.220 0.020 -CNC N59 C57 single 1.330 0.020 1.330 0.020 -CNC C1P N59 single 1.450 0.020 1.450 0.020 -CNC H59 N59 single 1.016 0.010 0.899 0.007 -CNC C60 C18 single 1.524 0.020 1.524 0.020 -CNC C18 C19 single 1.500 0.020 1.500 0.020 -CNC H18 C18 single 1.089 0.010 0.989 0.005 -CNC C61 C60 single 1.510 0.020 1.510 0.020 -CNC H601 C60 single 1.089 0.010 0.989 0.005 -CNC H602 C60 single 1.089 0.010 0.989 0.005 -CNC O63 C61 double 1.220 0.020 1.220 0.020 -CNC N62 C61 single 1.332 0.020 1.332 0.020 -CNC H621 N62 single 1.016 0.010 0.899 0.007 -CNC H622 N62 single 1.016 0.010 0.899 0.007 -CNC C2P C1P single 1.524 0.020 1.524 0.020 -CNC H1P1 C1P single 1.089 0.010 0.989 0.005 -CNC H1P2 C1P single 1.089 0.010 0.989 0.005 -CNC C3P C2P single 1.524 0.020 1.524 0.020 -CNC O3 C2P single 1.426 0.020 1.426 0.020 -CNC H2P C2P single 1.089 0.010 0.989 0.005 -CNC H3P1 C3P single 1.089 0.010 0.989 0.005 -CNC H3P2 C3P single 1.089 0.010 0.989 0.005 -CNC H3P3 C3P single 1.089 0.010 0.989 0.005 -CNC P O3 single 1.610 0.020 1.610 0.020 -CNC O4 P deloc 1.510 0.020 1.510 0.020 -CNC O5 P deloc 1.510 0.020 1.510 0.020 -CNC O2 P single 1.610 0.020 1.610 0.020 -CNC C3R O2 single 1.426 0.020 1.426 0.020 -CNC C3R C2R single 1.524 0.020 1.524 0.020 -CNC C4R C3R single 1.524 0.020 1.524 0.020 -CNC H3R C3R single 1.089 0.010 0.989 0.005 -CNC O7R C2R single 1.432 0.020 1.432 0.020 -CNC C2R C1R single 1.524 0.020 1.524 0.020 -CNC H2R C2R single 1.089 0.010 0.989 0.005 -CNC HOR7 O7R single 0.970 0.012 0.839 0.014 -CNC C1R O6R single 1.426 0.020 1.426 0.020 -CNC N1B C1R single 1.485 0.020 1.485 0.020 -CNC H1R C1R single 1.089 0.010 0.989 0.005 -CNC O6R C4R single 1.426 0.020 1.426 0.020 -CNC C5R C4R single 1.524 0.020 1.524 0.020 -CNC H4R C4R single 1.089 0.010 0.989 0.005 -CNC O8R C5R single 1.432 0.020 1.432 0.020 -CNC H5R1 C5R single 1.089 0.010 0.989 0.005 -CNC H5R2 C5R single 1.089 0.010 0.989 0.005 -CNC HOR8 O8R single 0.970 0.012 0.839 0.014 -CNC N1B C8B single 1.337 0.020 1.337 0.020 -CNC C2B N1B single 1.337 0.020 1.337 0.020 -CNC C8B C9B double 1.490 0.020 1.490 0.020 -CNC C8B C7B single 1.390 0.020 1.390 0.020 -CNC N3B C2B double 1.350 0.020 1.350 0.020 -CNC H2B C2B single 1.082 0.013 0.975 0.010 -CNC C9B N3B single 1.350 0.020 1.350 0.020 -CNC C4B C9B single 1.390 0.020 1.390 0.020 -CNC C5B C4B double 1.390 0.020 1.390 0.020 -CNC H4B C4B single 1.082 0.013 0.975 0.010 -CNC C5M C5B single 1.506 0.020 1.506 0.020 -CNC C6B C5B single 1.487 0.020 1.487 0.020 -CNC HM51 C5M single 1.089 0.010 0.989 0.005 -CNC HM52 C5M single 1.089 0.010 0.989 0.005 -CNC HM53 C5M single 1.089 0.010 0.989 0.005 -CNC C6M C6B single 1.506 0.020 1.506 0.020 -CNC C7B C6B double 1.390 0.020 1.390 0.020 -CNC HM61 C6M single 1.089 0.010 0.989 0.005 -CNC HM62 C6M single 1.089 0.010 0.989 0.005 -CNC HM63 C6M single 1.089 0.010 0.989 0.005 -CNC H7B C7B single 1.082 0.013 0.975 0.010 -CNC C1A N1A triple 1.158 0.020 1.158 0.020 +CNC CO N21 SING n 1.89 0.02 1.89 0.02 +CNC CO N22 SING n 1.89 0.02 1.89 0.02 +CNC CO N23 SING n 1.89 0.02 1.89 0.02 +CNC CO N24 SING n 1.89 0.02 1.89 0.02 +CNC CO C1A SING n 1.88 0.02 1.88 0.02 +CNC N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 +CNC N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 +CNC N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +CNC N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 +CNC N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +CNC N23 C14 DOUBLE n 1.357 0.0200 1.357 0.0200 +CNC N24 C16 SINGLE n 1.294 0.0168 1.294 0.0168 +CNC N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 +CNC C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +CNC C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +CNC C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +CNC C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +CNC C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +CNC C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +CNC C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +CNC C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +CNC C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +CNC C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +CNC C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +CNC C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +CNC C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +CNC C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +CNC C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +CNC C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +CNC C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +CNC C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +CNC C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +CNC C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +CNC C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +CNC C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +CNC C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +CNC C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +CNC C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +CNC C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +CNC C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +CNC C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +CNC C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +CNC C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +CNC C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +CNC C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +CNC C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +CNC C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +CNC C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +CNC C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +CNC C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +CNC C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +CNC C14 C15 SINGLE n 1.347 0.0200 1.347 0.0200 +CNC C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +CNC C15 C16 DOUBLE n 1.347 0.0200 1.347 0.0200 +CNC C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +CNC C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +CNC C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +CNC C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +CNC C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +CNC C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +CNC C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +CNC C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +CNC N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +CNC C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +CNC C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +CNC C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +CNC C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +CNC C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +CNC C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +CNC C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +CNC C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +CNC O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +CNC O4 P DOUBLE n 1.491 0.0100 1.491 0.0100 +CNC O5 P SINGLE n 1.491 0.0100 1.491 0.0100 +CNC P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +CNC O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +CNC C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +CNC C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +CNC C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +CNC C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +CNC C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +CNC C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +CNC O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +CNC C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +CNC C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +CNC N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +CNC N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +CNC C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +CNC C8B C7B SINGLE y 1.391 0.0100 1.391 0.0100 +CNC C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +CNC N3B C9B SINGLE y 1.395 0.0100 1.395 0.0100 +CNC C9B C4B SINGLE y 1.395 0.0100 1.395 0.0100 +CNC C4B C5B DOUBLE y 1.380 0.0100 1.380 0.0100 +CNC C5B C5M SINGLE n 1.510 0.0115 1.510 0.0115 +CNC C5B C6B SINGLE y 1.415 0.0124 1.415 0.0124 +CNC C6B C6M SINGLE n 1.505 0.0114 1.505 0.0114 +CNC C6B C7B DOUBLE y 1.387 0.0100 1.387 0.0100 +CNC N1A C1A TRIPLE n 1.250 0.0200 1.250 0.0200 +CNC C20 H201 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C20 H202 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C20 H203 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +CNC C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +CNC C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +CNC C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +CNC C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +CNC N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +CNC C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +CNC C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +CNC N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +CNC C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +CNC C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +CNC C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +CNC C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +CNC C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +CNC C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +CNC C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +CNC C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +CNC N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +CNC C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +CNC C60 H601 SINGLE n 1.092 0.0100 0.975 0.0153 +CNC C60 H602 SINGLE n 1.092 0.0100 0.975 0.0153 +CNC N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +CNC C19 H1 SINGLE n 1.092 0.0100 0.988 0.0162 +CNC C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +CNC C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +CNC C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +CNC C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +CNC C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +CNC C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +CNC C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +CNC C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +CNC O7R HOR7 SINGLE n 0.972 0.0180 0.839 0.0200 +CNC C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +CNC C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +CNC C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +CNC C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +CNC O8R HOR8 SINGLE n 0.972 0.0180 0.846 0.0200 +CNC C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +CNC C4B H4B SINGLE n 1.085 0.0150 0.944 0.0158 +CNC C5M HM51 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C5M HM52 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C5M HM53 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C6M HM61 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C6M HM62 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C6M HM63 SINGLE n 1.092 0.0100 0.972 0.0144 +CNC C7B H7B SINGLE n 1.085 0.0150 0.954 0.0153 loop_ _chem_comp_angle.comp_id @@ -605,365 +795,360 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNC N1A C1A CO 180.000 3.000 -CNC C1A CO N24 90.000 3.000 -CNC C1A CO N21 90.000 3.000 -CNC C1A CO N22 90.000 3.000 -CNC C1A CO N23 90.000 3.000 -CNC N21 CO N22 90.000 3.000 -CNC N21 CO N23 180.000 3.000 -CNC N22 CO N23 90.000 3.000 -CNC N24 CO N21 90.000 3.000 -CNC N24 CO N22 180.000 3.000 -CNC N24 CO N23 90.000 3.000 -CNC CO N24 C19 120.000 3.000 -CNC CO N24 C16 120.000 3.000 -CNC C19 N24 C16 120.000 3.000 -CNC N24 C19 C1 116.500 3.000 -CNC N24 C19 C18 116.500 3.000 -CNC C1 C19 C18 120.000 3.000 -CNC C19 C1 C20 109.470 3.000 -CNC C19 C1 N21 111.600 3.000 -CNC C19 C1 C2 111.000 3.000 -CNC N21 C1 C2 111.600 3.000 -CNC C20 C1 N21 111.600 3.000 -CNC C20 C1 C2 111.000 3.000 -CNC C1 C20 H203 109.470 3.000 -CNC C1 C20 H202 109.470 3.000 -CNC C1 C20 H201 109.470 3.000 -CNC H203 C20 H202 109.470 3.000 -CNC H203 C20 H201 109.470 3.000 -CNC H202 C20 H201 109.470 3.000 -CNC C19 C18 H18 108.810 3.000 -CNC C19 C18 C60 109.470 3.000 -CNC C19 C18 C17 109.470 3.000 -CNC H18 C18 C60 108.340 3.000 -CNC H18 C18 C17 108.340 3.000 -CNC C60 C18 C17 111.000 3.000 -CNC C18 C60 H601 109.470 3.000 -CNC C18 C60 H602 109.470 3.000 -CNC C18 C60 C61 109.470 3.000 -CNC H601 C60 H602 107.900 3.000 -CNC H601 C60 C61 109.470 3.000 -CNC H602 C60 C61 109.470 3.000 -CNC C60 C61 N62 116.500 3.000 -CNC C60 C61 O63 120.500 3.000 -CNC N62 C61 O63 123.000 3.000 -CNC C61 N62 H622 120.000 3.000 -CNC C61 N62 H621 120.000 3.000 -CNC H622 N62 H621 120.000 3.000 -CNC C18 C17 C54 111.000 3.000 -CNC C18 C17 C16 109.470 3.000 -CNC C18 C17 C55 111.000 3.000 -CNC C54 C17 C16 109.470 3.000 -CNC C54 C17 C55 111.000 3.000 -CNC C16 C17 C55 109.470 3.000 -CNC C17 C54 H543 109.470 3.000 -CNC C17 C54 H542 109.470 3.000 -CNC C17 C54 H541 109.470 3.000 -CNC H543 C54 H542 109.470 3.000 -CNC H543 C54 H541 109.470 3.000 -CNC H542 C54 H541 109.470 3.000 -CNC C17 C16 C15 120.000 3.000 -CNC C17 C16 N24 116.500 3.000 -CNC C15 C16 N24 116.500 3.000 -CNC C16 C15 C53 120.000 3.000 -CNC C16 C15 C14 120.000 3.000 -CNC C53 C15 C14 120.000 3.000 -CNC C15 C53 H533 109.470 3.000 -CNC C15 C53 H532 109.470 3.000 -CNC C15 C53 H531 109.470 3.000 -CNC H533 C53 H532 109.470 3.000 -CNC H533 C53 H531 109.470 3.000 -CNC H532 C53 H531 109.470 3.000 -CNC C15 C14 N23 116.500 3.000 -CNC C15 C14 C13 120.000 3.000 -CNC N23 C14 C13 116.500 3.000 -CNC C14 N23 CO 120.000 3.000 -CNC C14 N23 C11 120.000 3.000 -CNC CO N23 C11 120.000 3.000 -CNC C14 C13 H13 108.810 3.000 -CNC C14 C13 C48 109.470 3.000 -CNC C14 C13 C12 109.470 3.000 -CNC H13 C13 C48 108.340 3.000 -CNC H13 C13 C12 108.340 3.000 -CNC C48 C13 C12 111.000 3.000 -CNC C13 C48 H481 109.470 3.000 -CNC C13 C48 H482 109.470 3.000 -CNC C13 C48 C49 111.000 3.000 -CNC H481 C48 H482 107.900 3.000 -CNC H481 C48 C49 109.470 3.000 -CNC H482 C48 C49 109.470 3.000 -CNC C48 C49 H491 109.470 3.000 -CNC C48 C49 H492 109.470 3.000 -CNC C48 C49 C50 109.470 3.000 -CNC H491 C49 H492 107.900 3.000 -CNC H491 C49 C50 109.470 3.000 -CNC H492 C49 C50 109.470 3.000 -CNC C49 C50 N52 116.500 3.000 -CNC C49 C50 O51 120.500 3.000 -CNC N52 C50 O51 123.000 3.000 -CNC C50 N52 H522 120.000 3.000 -CNC C50 N52 H521 120.000 3.000 -CNC H522 N52 H521 120.000 3.000 -CNC C13 C12 C46 111.000 3.000 -CNC C13 C12 C47 111.000 3.000 -CNC C13 C12 C11 109.470 3.000 -CNC C46 C12 C47 111.000 3.000 -CNC C46 C12 C11 109.470 3.000 -CNC C47 C12 C11 109.470 3.000 -CNC C12 C46 H463 109.470 3.000 -CNC C12 C46 H462 109.470 3.000 -CNC C12 C46 H461 109.470 3.000 -CNC H463 C46 H462 109.470 3.000 -CNC H463 C46 H461 109.470 3.000 -CNC H462 C46 H461 109.470 3.000 -CNC C12 C47 H473 109.470 3.000 -CNC C12 C47 H472 109.470 3.000 -CNC C12 C47 H471 109.470 3.000 -CNC H473 C47 H472 109.470 3.000 -CNC H473 C47 H471 109.470 3.000 -CNC H472 C47 H471 109.470 3.000 -CNC C12 C11 C10 120.000 3.000 -CNC C12 C11 N23 116.500 3.000 -CNC C10 C11 N23 116.500 3.000 -CNC C11 C10 H10 120.000 3.000 -CNC C11 C10 C9 120.000 3.000 -CNC H10 C10 C9 120.000 3.000 -CNC C10 C9 N22 116.500 3.000 -CNC C10 C9 C8 120.000 3.000 -CNC N22 C9 C8 116.500 3.000 -CNC C9 N22 CO 120.000 3.000 -CNC C9 N22 C6 120.000 3.000 -CNC CO N22 C6 120.000 3.000 -CNC C9 C8 H8 108.810 3.000 -CNC C9 C8 C41 109.470 3.000 -CNC C9 C8 C7 109.470 3.000 -CNC H8 C8 C41 108.340 3.000 -CNC H8 C8 C7 108.340 3.000 -CNC C41 C8 C7 111.000 3.000 -CNC C8 C41 H411 109.470 3.000 -CNC C8 C41 H412 109.470 3.000 -CNC C8 C41 C42 111.000 3.000 -CNC H411 C41 H412 107.900 3.000 -CNC H411 C41 C42 109.470 3.000 -CNC H412 C41 C42 109.470 3.000 -CNC C41 C42 H421 109.470 3.000 -CNC C41 C42 H422 109.470 3.000 -CNC C41 C42 C43 109.470 3.000 -CNC H421 C42 H422 107.900 3.000 -CNC H421 C42 C43 109.470 3.000 -CNC H422 C42 C43 109.470 3.000 -CNC C42 C43 N45 116.500 3.000 -CNC C42 C43 O44 120.500 3.000 -CNC N45 C43 O44 123.000 3.000 -CNC C43 N45 H452 120.000 3.000 -CNC C43 N45 H451 120.000 3.000 -CNC H452 N45 H451 120.000 3.000 -CNC C8 C7 C36 111.000 3.000 -CNC C8 C7 C37 111.000 3.000 -CNC C8 C7 C6 109.470 3.000 -CNC C36 C7 C37 111.000 3.000 -CNC C36 C7 C6 109.470 3.000 -CNC C37 C7 C6 109.470 3.000 -CNC C7 C36 H363 109.470 3.000 -CNC C7 C36 H362 109.470 3.000 -CNC C7 C36 H361 109.470 3.000 -CNC H363 C36 H362 109.470 3.000 -CNC H363 C36 H361 109.470 3.000 -CNC H362 C36 H361 109.470 3.000 -CNC C7 C37 H371 109.470 3.000 -CNC C7 C37 H372 109.470 3.000 -CNC C7 C37 C38 109.470 3.000 -CNC H371 C37 H372 107.900 3.000 -CNC H371 C37 C38 109.470 3.000 -CNC H372 C37 C38 109.470 3.000 -CNC C37 C38 N40 116.500 3.000 -CNC C37 C38 O39 120.500 3.000 -CNC N40 C38 O39 123.000 3.000 -CNC C38 N40 H402 120.000 3.000 -CNC C38 N40 H401 120.000 3.000 -CNC H402 N40 H401 120.000 3.000 -CNC C7 C6 C5 120.000 3.000 -CNC C7 C6 N22 116.500 3.000 -CNC C5 C6 N22 116.500 3.000 -CNC C6 C5 C35 120.000 3.000 -CNC C6 C5 C4 120.000 3.000 -CNC C35 C5 C4 120.000 3.000 -CNC C5 C35 H353 109.470 3.000 -CNC C5 C35 H352 109.470 3.000 -CNC C5 C35 H351 109.470 3.000 -CNC H353 C35 H352 109.470 3.000 -CNC H353 C35 H351 109.470 3.000 -CNC H352 C35 H351 109.470 3.000 -CNC C5 C4 C3 120.000 3.000 -CNC C5 C4 N21 116.500 3.000 -CNC C3 C4 N21 116.500 3.000 -CNC C4 C3 H3 108.810 3.000 -CNC C4 C3 C30 109.470 3.000 -CNC C4 C3 C2 109.470 3.000 -CNC H3 C3 C30 108.340 3.000 -CNC H3 C3 C2 108.340 3.000 -CNC C30 C3 C2 111.000 3.000 -CNC C3 C30 H301 109.470 3.000 -CNC C3 C30 H302 109.470 3.000 -CNC C3 C30 C31 111.000 3.000 -CNC H301 C30 H302 107.900 3.000 -CNC H301 C30 C31 109.470 3.000 -CNC H302 C30 C31 109.470 3.000 -CNC C30 C31 H311 109.470 3.000 -CNC C30 C31 H312 109.470 3.000 -CNC C30 C31 C32 109.470 3.000 -CNC H311 C31 H312 107.900 3.000 -CNC H311 C31 C32 109.470 3.000 -CNC H312 C31 C32 109.470 3.000 -CNC C31 C32 N33 116.500 3.000 -CNC C31 C32 O34 120.500 3.000 -CNC N33 C32 O34 123.000 3.000 -CNC C32 N33 H332 120.000 3.000 -CNC C32 N33 H331 120.000 3.000 -CNC H332 N33 H331 120.000 3.000 -CNC C3 C2 C26 111.000 3.000 -CNC C3 C2 C25 111.000 3.000 -CNC C3 C2 C1 111.000 3.000 -CNC C26 C2 C25 111.000 3.000 -CNC C26 C2 C1 111.000 3.000 -CNC C25 C2 C1 111.000 3.000 -CNC C2 C26 H261 109.470 3.000 -CNC C2 C26 H262 109.470 3.000 -CNC C2 C26 C27 109.470 3.000 -CNC H261 C26 H262 107.900 3.000 -CNC H261 C26 C27 109.470 3.000 -CNC H262 C26 C27 109.470 3.000 -CNC C26 C27 N29 116.500 3.000 -CNC C26 C27 O28 120.500 3.000 -CNC N29 C27 O28 123.000 3.000 -CNC C27 N29 H292 120.000 3.000 -CNC C27 N29 H291 120.000 3.000 -CNC H292 N29 H291 120.000 3.000 -CNC C2 C25 H253 109.470 3.000 -CNC C2 C25 H252 109.470 3.000 -CNC C2 C25 H251 109.470 3.000 -CNC H253 C25 H252 109.470 3.000 -CNC H253 C25 H251 109.470 3.000 -CNC H252 C25 H251 109.470 3.000 -CNC C4 N21 CO 120.000 3.000 -CNC C4 N21 C1 121.000 3.000 -CNC CO N21 C1 120.000 3.000 -CNC C17 C55 H551 109.470 3.000 -CNC C17 C55 H552 109.470 3.000 -CNC C17 C55 C56 111.000 3.000 -CNC H551 C55 H552 107.900 3.000 -CNC H551 C55 C56 109.470 3.000 -CNC H552 C55 C56 109.470 3.000 -CNC C55 C56 H561 109.470 3.000 -CNC C55 C56 H562 109.470 3.000 -CNC C55 C56 C57 109.470 3.000 -CNC H561 C56 H562 107.900 3.000 -CNC H561 C56 C57 109.470 3.000 -CNC H562 C56 C57 109.470 3.000 -CNC C56 C57 O58 120.500 3.000 -CNC C56 C57 N59 116.500 3.000 -CNC O58 C57 N59 123.000 3.000 -CNC C57 N59 H59 120.000 3.000 -CNC C57 N59 C1P 121.500 3.000 -CNC H59 N59 C1P 118.500 3.000 -CNC N59 C1P H1P1 109.470 3.000 -CNC N59 C1P H1P2 109.470 3.000 -CNC N59 C1P C2P 110.000 3.000 -CNC H1P1 C1P H1P2 107.900 3.000 -CNC H1P1 C1P C2P 109.470 3.000 -CNC H1P2 C1P C2P 109.470 3.000 -CNC C1P C2P H2P 108.340 3.000 -CNC C1P C2P C3P 111.000 3.000 -CNC C1P C2P O3 109.470 3.000 -CNC H2P C2P C3P 108.340 3.000 -CNC H2P C2P O3 109.470 3.000 -CNC C3P C2P O3 109.470 3.000 -CNC C2P C3P H3P3 109.470 3.000 -CNC C2P C3P H3P2 109.470 3.000 -CNC C2P C3P H3P1 109.470 3.000 -CNC H3P3 C3P H3P2 109.470 3.000 -CNC H3P3 C3P H3P1 109.470 3.000 -CNC H3P2 C3P H3P1 109.470 3.000 -CNC C2P O3 P 120.500 3.000 -CNC O3 P O4 108.200 3.000 -CNC O3 P O5 108.200 3.000 -CNC O3 P O2 102.600 3.000 -CNC O4 P O5 119.900 3.000 -CNC O4 P O2 108.200 3.000 -CNC O5 P O2 108.200 3.000 -CNC P O2 C3R 120.500 3.000 -CNC O2 C3R H3R 109.470 3.000 -CNC O2 C3R C4R 109.470 3.000 -CNC O2 C3R C2R 109.470 3.000 -CNC H3R C3R C4R 108.340 3.000 -CNC H3R C3R C2R 108.340 3.000 -CNC C4R C3R C2R 111.000 3.000 -CNC C3R C4R H4R 108.340 3.000 -CNC C3R C4R C5R 111.000 3.000 -CNC C3R C4R O6R 109.470 3.000 -CNC H4R C4R C5R 108.340 3.000 -CNC H4R C4R O6R 109.470 3.000 -CNC C5R C4R O6R 109.470 3.000 -CNC C4R C5R H5R1 109.470 3.000 -CNC C4R C5R H5R2 109.470 3.000 -CNC C4R C5R O8R 109.470 3.000 -CNC H5R1 C5R H5R2 107.900 3.000 -CNC H5R1 C5R O8R 109.470 3.000 -CNC H5R2 C5R O8R 109.470 3.000 -CNC C5R O8R HOR8 109.470 3.000 -CNC C4R O6R C1R 111.800 3.000 -CNC O6R C1R H1R 109.470 3.000 -CNC O6R C1R C2R 109.470 3.000 -CNC O6R C1R N1B 109.470 3.000 -CNC H1R C1R C2R 108.340 3.000 -CNC H1R C1R N1B 109.470 3.000 -CNC C2R C1R N1B 109.470 3.000 -CNC C1R C2R H2R 108.340 3.000 -CNC C1R C2R O7R 109.470 3.000 -CNC C1R C2R C3R 111.000 3.000 -CNC H2R C2R O7R 109.470 3.000 -CNC H2R C2R C3R 108.340 3.000 -CNC O7R C2R C3R 109.470 3.000 -CNC C2R O7R HOR7 109.470 3.000 -CNC C1R N1B C2B 126.000 3.000 -CNC C1R N1B C8B 126.000 3.000 -CNC C2B N1B C8B 108.000 3.000 -CNC N1B C2B H2B 126.000 3.000 -CNC N1B C2B N3B 108.000 3.000 -CNC H2B C2B N3B 126.000 3.000 -CNC C2B N3B C9B 108.000 3.000 -CNC N3B C9B C4B 132.000 3.000 -CNC N3B C9B C8B 108.000 3.000 -CNC C4B C9B C8B 120.000 3.000 -CNC C9B C4B H4B 120.000 3.000 -CNC C9B C4B C5B 120.000 3.000 -CNC H4B C4B C5B 120.000 3.000 -CNC C4B C5B C5M 120.000 3.000 -CNC C4B C5B C6B 120.000 3.000 -CNC C5M C5B C6B 120.000 3.000 -CNC C5B C5M HM53 109.470 3.000 -CNC C5B C5M HM52 109.470 3.000 -CNC C5B C5M HM51 109.470 3.000 -CNC HM53 C5M HM52 109.470 3.000 -CNC HM53 C5M HM51 109.470 3.000 -CNC HM52 C5M HM51 109.470 3.000 -CNC C5B C6B C6M 120.000 3.000 -CNC C5B C6B C7B 120.000 3.000 -CNC C6M C6B C7B 120.000 3.000 -CNC C6B C6M HM63 109.470 3.000 -CNC C6B C6M HM62 109.470 3.000 -CNC C6B C6M HM61 109.470 3.000 -CNC HM63 C6M HM62 109.470 3.000 -CNC HM63 C6M HM61 109.470 3.000 -CNC HM62 C6M HM61 109.470 3.000 -CNC C6B C7B H7B 120.000 3.000 -CNC C6B C7B C8B 120.000 3.000 -CNC H7B C7B C8B 120.000 3.000 -CNC C7B C8B N1B 132.000 3.000 -CNC C7B C8B C9B 120.000 3.000 -CNC N1B C8B C9B 108.000 3.000 +CNC CO C1A N1A 180.00 5.0 +CNC C1 N21 C4 108.128 3.00 +CNC C6 N22 C9 108.742 1.50 +CNC C11 N23 C14 108.742 1.50 +CNC C16 N24 C19 108.128 3.00 +CNC N21 C1 C20 110.055 3.00 +CNC N21 C1 C2 104.755 3.00 +CNC N21 C1 C19 108.813 3.00 +CNC C20 C1 C2 113.530 3.00 +CNC C20 C1 C19 111.229 3.00 +CNC C2 C1 C19 114.334 3.00 +CNC C1 C20 H201 109.484 1.50 +CNC C1 C20 H202 109.484 1.50 +CNC C1 C20 H203 109.484 1.50 +CNC H201 C20 H202 109.496 2.13 +CNC H201 C20 H203 109.496 2.13 +CNC H202 C20 H203 109.496 2.13 +CNC C1 C2 C25 113.530 3.00 +CNC C1 C2 C26 113.530 3.00 +CNC C1 C2 C3 104.595 3.00 +CNC C25 C2 C26 110.191 1.50 +CNC C25 C2 C3 114.132 1.50 +CNC C26 C2 C3 107.144 1.50 +CNC C2 C25 H251 109.469 1.50 +CNC C2 C25 H252 109.469 1.50 +CNC C2 C25 H253 109.469 1.50 +CNC H251 C25 H252 109.332 1.58 +CNC H251 C25 H253 109.332 1.58 +CNC H252 C25 H253 109.332 1.58 +CNC C2 C26 C27 115.051 1.50 +CNC C2 C26 H261 108.507 1.50 +CNC C2 C26 H262 108.507 1.50 +CNC C27 C26 H261 108.462 1.50 +CNC C27 C26 H262 108.462 1.50 +CNC H261 C26 H262 107.490 1.50 +CNC C26 C27 O28 121.175 2.80 +CNC C26 C27 N29 116.762 3.00 +CNC O28 C27 N29 122.063 1.50 +CNC C27 N29 H291 119.975 1.50 +CNC C27 N29 H292 119.975 1.50 +CNC H291 N29 H292 120.050 3.00 +CNC C2 C3 C30 118.950 1.50 +CNC C2 C3 C4 103.889 3.00 +CNC C2 C3 H3 108.277 1.50 +CNC C30 C3 C4 111.549 3.00 +CNC C30 C3 H3 109.515 1.50 +CNC C4 C3 H3 111.033 3.00 +CNC C3 C30 C31 114.209 3.00 +CNC C3 C30 H301 108.813 1.50 +CNC C3 C30 H302 108.813 1.50 +CNC C31 C30 H301 108.703 1.50 +CNC C31 C30 H302 108.703 1.50 +CNC H301 C30 H302 107.711 1.50 +CNC C30 C31 C32 113.468 3.00 +CNC C30 C31 H311 108.869 1.50 +CNC C30 C31 H312 108.869 1.50 +CNC C32 C31 H311 108.867 1.50 +CNC C32 C31 H312 108.867 1.50 +CNC H311 C31 H312 107.930 1.50 +CNC C31 C32 O34 120.409 1.50 +CNC C31 C32 N33 117.063 2.62 +CNC O34 C32 N33 122.527 1.50 +CNC C32 N33 H331 119.917 2.87 +CNC C32 N33 H332 119.917 2.87 +CNC H331 N33 H332 120.165 3.00 +CNC N21 C4 C3 112.289 2.95 +CNC N21 C4 C5 123.194 3.00 +CNC C3 C4 C5 124.518 3.00 +CNC C4 C5 C35 118.925 1.50 +CNC C4 C5 C6 122.150 3.00 +CNC C35 C5 C6 118.925 1.50 +CNC C5 C35 H351 109.470 1.50 +CNC C5 C35 H352 109.470 1.50 +CNC C5 C35 H353 109.470 1.50 +CNC H351 C35 H352 109.470 1.50 +CNC H351 C35 H353 109.470 1.50 +CNC H352 C35 H353 109.470 1.50 +CNC N22 C6 C5 123.098 1.50 +CNC N22 C6 C7 112.181 1.50 +CNC C5 C6 C7 124.721 3.00 +CNC C6 C7 C36 110.864 1.70 +CNC C6 C7 C37 111.549 3.00 +CNC C6 C7 C8 103.889 3.00 +CNC C36 C7 C37 110.778 1.50 +CNC C36 C7 C8 111.605 1.50 +CNC C37 C7 C8 106.147 3.00 +CNC C7 C36 H361 109.463 1.50 +CNC C7 C36 H362 109.463 1.50 +CNC C7 C36 H363 109.463 1.50 +CNC H361 C36 H362 109.332 1.58 +CNC H361 C36 H363 109.332 1.58 +CNC H362 C36 H363 109.332 1.58 +CNC C7 C37 C38 115.438 2.39 +CNC C7 C37 H371 108.418 1.50 +CNC C7 C37 H372 108.418 1.50 +CNC C38 C37 H371 108.462 1.50 +CNC C38 C37 H372 108.462 1.50 +CNC H371 C37 H372 107.490 1.50 +CNC C37 C38 O39 121.175 2.80 +CNC C37 C38 N40 116.762 3.00 +CNC O39 C38 N40 122.063 1.50 +CNC C38 N40 H401 119.975 1.50 +CNC C38 N40 H402 119.975 1.50 +CNC H401 N40 H402 120.050 3.00 +CNC C7 C8 C41 114.479 1.67 +CNC C7 C8 C9 103.889 3.00 +CNC C7 C8 H8 110.439 1.50 +CNC C41 C8 C9 111.549 3.00 +CNC C41 C8 H8 109.515 1.50 +CNC C9 C8 H8 111.033 3.00 +CNC C8 C41 C42 114.209 3.00 +CNC C8 C41 H411 108.813 1.50 +CNC C8 C41 H412 108.813 1.50 +CNC C42 C41 H411 108.703 1.50 +CNC C42 C41 H412 108.703 1.50 +CNC H411 C41 H412 107.711 1.50 +CNC C41 C42 C43 113.468 3.00 +CNC C41 C42 H421 108.869 1.50 +CNC C41 C42 H422 108.869 1.50 +CNC C43 C42 H421 108.867 1.50 +CNC C43 C42 H422 108.867 1.50 +CNC H421 C42 H422 107.930 1.50 +CNC C42 C43 O44 120.409 1.50 +CNC C42 C43 N45 117.063 2.62 +CNC O44 C43 N45 122.527 1.50 +CNC C43 N45 H451 119.917 2.87 +CNC C43 N45 H452 119.917 2.87 +CNC H451 N45 H452 120.165 3.00 +CNC N22 C9 C8 113.183 1.78 +CNC N22 C9 C10 123.425 3.00 +CNC C8 C9 C10 123.392 3.00 +CNC C9 C10 C11 124.283 3.00 +CNC C9 C10 H10 117.859 2.75 +CNC C11 C10 H10 117.859 2.75 +CNC N23 C11 C10 123.534 3.00 +CNC N23 C11 C12 113.814 1.50 +CNC C10 C11 C12 122.652 2.57 +CNC C11 C12 C46 110.864 1.70 +CNC C11 C12 C47 110.864 1.70 +CNC C11 C12 C13 103.889 3.00 +CNC C46 C12 C47 109.315 1.50 +CNC C46 C12 C13 112.404 3.00 +CNC C47 C12 C13 112.404 3.00 +CNC C12 C46 H461 109.464 1.50 +CNC C12 C46 H462 109.464 1.50 +CNC C12 C46 H463 109.464 1.50 +CNC H461 C46 H462 109.332 1.58 +CNC H461 C46 H463 109.332 1.58 +CNC H462 C46 H463 109.332 1.58 +CNC C12 C47 H471 109.464 1.50 +CNC C12 C47 H472 109.464 1.50 +CNC C12 C47 H473 109.464 1.50 +CNC H471 C47 H472 109.332 1.58 +CNC H471 C47 H473 109.332 1.58 +CNC H472 C47 H473 109.332 1.58 +CNC C12 C13 C48 115.886 3.00 +CNC C12 C13 C14 103.889 3.00 +CNC C12 C13 H13 110.273 1.50 +CNC C48 C13 C14 111.549 3.00 +CNC C48 C13 H13 109.515 1.50 +CNC C14 C13 H13 111.033 3.00 +CNC C13 C48 C49 114.209 3.00 +CNC C13 C48 H481 108.813 1.50 +CNC C13 C48 H482 108.813 1.50 +CNC C49 C48 H481 108.703 1.50 +CNC C49 C48 H482 108.703 1.50 +CNC H481 C48 H482 107.711 1.50 +CNC C48 C49 C50 113.468 3.00 +CNC C48 C49 H491 108.869 1.50 +CNC C48 C49 H492 108.869 1.50 +CNC C50 C49 H491 108.867 1.50 +CNC C50 C49 H492 108.867 1.50 +CNC H491 C49 H492 107.930 1.50 +CNC C49 C50 O51 120.409 1.50 +CNC C49 C50 N52 117.063 2.62 +CNC O51 C50 N52 122.527 1.50 +CNC C50 N52 H521 119.917 2.87 +CNC C50 N52 H522 119.917 2.87 +CNC H521 N52 H522 120.165 3.00 +CNC N23 C14 C13 111.833 1.78 +CNC N23 C14 C15 123.272 1.50 +CNC C13 C14 C15 124.895 3.00 +CNC C14 C15 C53 118.925 1.50 +CNC C14 C15 C16 122.150 3.00 +CNC C53 C15 C16 118.925 1.50 +CNC C15 C53 H531 109.470 1.50 +CNC C15 C53 H532 109.470 1.50 +CNC C15 C53 H533 109.470 1.50 +CNC H531 C53 H532 109.470 1.50 +CNC H531 C53 H533 109.470 1.50 +CNC H532 C53 H533 109.470 1.50 +CNC N24 C16 C15 123.194 3.00 +CNC N24 C16 C17 112.289 2.95 +CNC C15 C16 C17 124.518 3.00 +CNC C16 C17 C54 110.864 1.70 +CNC C16 C17 C55 111.549 3.00 +CNC C16 C17 C18 103.889 3.00 +CNC C54 C17 C55 109.774 1.50 +CNC C54 C17 C18 111.996 1.50 +CNC C55 C17 C18 110.822 1.50 +CNC C17 C54 H541 109.463 1.50 +CNC C17 C54 H542 109.463 1.50 +CNC C17 C54 H543 109.463 1.50 +CNC H541 C54 H542 109.332 1.58 +CNC H541 C54 H543 109.332 1.58 +CNC H542 C54 H543 109.332 1.58 +CNC C17 C55 C56 115.629 1.50 +CNC C17 C55 H551 108.531 1.50 +CNC C17 C55 H552 108.531 1.50 +CNC C56 C55 H551 108.376 1.50 +CNC C56 C55 H552 108.376 1.50 +CNC H551 C55 H552 107.571 1.50 +CNC C55 C56 C57 113.194 3.00 +CNC C55 C56 H561 109.494 1.50 +CNC C55 C56 H562 109.494 1.50 +CNC C57 C56 H561 109.407 1.50 +CNC C57 C56 H562 109.407 1.50 +CNC H561 C56 H562 107.930 1.50 +CNC C56 C57 O58 121.526 2.07 +CNC C56 C57 N59 116.443 2.17 +CNC O58 C57 N59 122.032 1.50 +CNC C57 N59 C1P 123.276 3.00 +CNC C57 N59 H59 118.025 3.00 +CNC C1P N59 H59 118.699 1.50 +CNC C17 C18 C60 115.816 1.50 +CNC C17 C18 C19 104.595 3.00 +CNC C17 C18 H18 107.985 1.50 +CNC C60 C18 C19 114.226 3.00 +CNC C60 C18 H18 108.011 1.50 +CNC C19 C18 H18 107.700 2.40 +CNC C18 C60 C61 112.782 3.00 +CNC C18 C60 H601 108.983 1.50 +CNC C18 C60 H602 108.983 1.50 +CNC C61 C60 H601 108.950 1.50 +CNC C61 C60 H602 108.950 1.50 +CNC H601 C60 H602 107.658 1.50 +CNC C60 C61 O63 120.779 1.50 +CNC C60 C61 N62 116.858 1.50 +CNC O63 C61 N62 122.364 1.50 +CNC C61 N62 H621 119.975 1.50 +CNC C61 N62 H622 119.975 1.50 +CNC H621 N62 H622 120.050 3.00 +CNC N24 C19 C1 108.813 3.00 +CNC N24 C19 C18 104.755 3.00 +CNC N24 C19 H1 110.121 1.50 +CNC C1 C19 C18 114.334 3.00 +CNC C1 C19 H1 108.123 1.50 +CNC C18 C19 H1 110.152 2.22 +CNC N59 C1P C2P 112.555 3.00 +CNC N59 C1P H1P1 108.796 1.50 +CNC N59 C1P H1P2 108.796 1.50 +CNC C2P C1P H1P1 108.903 1.50 +CNC C2P C1P H1P2 108.903 1.50 +CNC H1P1 C1P H1P2 108.043 1.50 +CNC C1P C2P C3P 112.612 3.00 +CNC C1P C2P O3 108.543 3.00 +CNC C1P C2P H2P 108.403 3.00 +CNC C3P C2P O3 109.010 1.50 +CNC C3P C2P H2P 109.577 1.50 +CNC O3 C2P H2P 109.940 1.50 +CNC C2P C3P H3P1 109.477 1.50 +CNC C2P C3P H3P2 109.477 1.50 +CNC C2P C3P H3P3 109.477 1.50 +CNC H3P1 C3P H3P2 109.425 1.50 +CNC H3P1 C3P H3P3 109.425 1.50 +CNC H3P2 C3P H3P3 109.425 1.50 +CNC C2P O3 P 120.743 1.50 +CNC O3 P O4 108.942 3.00 +CNC O3 P O5 108.942 3.00 +CNC O3 P O2 99.698 1.50 +CNC O4 P O5 118.304 1.50 +CNC O4 P O2 109.493 3.00 +CNC O5 P O2 109.493 3.00 +CNC P O2 C3R 121.082 1.50 +CNC O2 C3R C2R 111.755 2.80 +CNC O2 C3R C4R 109.279 2.42 +CNC O2 C3R H3R 110.576 1.50 +CNC C2R C3R C4R 102.511 1.50 +CNC C2R C3R H3R 110.368 2.92 +CNC C4R C3R H3R 110.726 2.46 +CNC C3R C2R O7R 112.059 3.00 +CNC C3R C2R C1R 101.348 1.50 +CNC C3R C2R H2R 110.368 2.92 +CNC O7R C2R C1R 110.814 3.00 +CNC O7R C2R H2R 110.904 1.50 +CNC C1R C2R H2R 110.342 1.91 +CNC C2R O7R HOR7 109.217 3.00 +CNC C2R C1R O6R 106.114 1.65 +CNC C2R C1R N1B 113.836 2.21 +CNC C2R C1R H1R 109.222 1.50 +CNC O6R C1R N1B 108.593 1.50 +CNC O6R C1R H1R 109.833 2.53 +CNC N1B C1R H1R 109.130 1.50 +CNC C1R O6R C4R 109.502 2.85 +CNC C3R C4R O6R 105.543 1.50 +CNC C3R C4R C5R 114.817 2.32 +CNC C3R C4R H4R 109.150 1.50 +CNC O6R C4R C5R 109.116 1.52 +CNC O6R C4R H4R 109.120 1.50 +CNC C5R C4R H4R 108.980 1.50 +CNC C4R C5R O8R 111.425 3.00 +CNC C4R C5R H5R1 109.295 2.17 +CNC C4R C5R H5R2 109.295 2.17 +CNC O8R C5R H5R1 109.289 1.50 +CNC O8R C5R H5R2 109.289 1.50 +CNC H5R1 C5R H5R2 108.243 3.00 +CNC C5R O8R HOR8 109.004 3.00 +CNC C1R N1B C8B 126.742 3.00 +CNC C1R N1B C2B 126.845 3.00 +CNC C8B N1B C2B 106.414 1.50 +CNC N1B C8B C9B 106.420 1.50 +CNC N1B C8B C7B 132.299 1.74 +CNC C9B C8B C7B 121.281 1.50 +CNC N1B C2B N3B 112.636 1.50 +CNC N1B C2B H2B 122.941 3.00 +CNC N3B C2B H2B 124.423 1.50 +CNC C2B N3B C9B 105.259 1.50 +CNC C8B C9B N3B 109.271 3.00 +CNC C8B C9B C4B 120.181 1.50 +CNC N3B C9B C4B 130.548 1.50 +CNC C9B C4B C5B 119.252 1.50 +CNC C9B C4B H4B 120.513 1.50 +CNC C5B C4B H4B 120.235 1.50 +CNC C4B C5B C5M 119.582 1.50 +CNC C4B C5B C6B 120.222 1.50 +CNC C5M C5B C6B 120.196 1.50 +CNC C5B C5M HM51 109.570 1.50 +CNC C5B C5M HM52 109.570 1.50 +CNC C5B C5M HM53 109.570 1.50 +CNC HM51 C5M HM52 109.334 1.91 +CNC HM51 C5M HM53 109.334 1.91 +CNC HM52 C5M HM53 109.334 1.91 +CNC C5B C6B C6M 120.196 1.50 +CNC C5B C6B C7B 120.222 1.50 +CNC C6M C6B C7B 119.582 1.50 +CNC C6B C6M HM61 109.570 1.50 +CNC C6B C6M HM62 109.570 1.50 +CNC C6B C6M HM63 109.570 1.50 +CNC HM61 C6M HM62 109.334 1.91 +CNC HM61 C6M HM63 109.334 1.91 +CNC HM62 C6M HM63 109.334 1.91 +CNC C8B C7B C6B 118.842 1.50 +CNC C8B C7B H7B 120.938 1.50 +CNC C6B C7B H7B 120.219 1.50 +CNC N24 CO N21 90.006 6.949 +CNC N24 CO N22 178.036 4.073 +CNC N24 CO N23 90.006 6.949 +CNC N24 CO C1A 89.601 2.484 +CNC N21 CO N22 90.006 6.949 +CNC N21 CO N23 178.036 4.073 +CNC N21 CO C1A 89.601 2.484 +CNC N22 CO N23 90.006 6.949 +CNC N22 CO C1A 89.601 2.484 +CNC N23 CO C1A 89.601 2.484 loop_ _chem_comp_tor.comp_id @@ -975,99 +1160,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CNC var_1 N1A C1A CO N21 180.000 20.000 3 -CNC var_2 C1 N21 CO N24 0.000 20.000 3 -CNC var_3 C6 N22 CO N21 0.000 20.000 3 -CNC var_4 C14 N23 CO N24 0.000 20.000 3 -CNC var_5 C19 N24 CO N21 0.000 20.000 3 -CNC var_6 CO N24 C16 C17 180.000 20.000 2 -CNC var_7 CO N24 C19 C18 180.000 20.000 2 -CNC var_8 N24 C19 C1 C20 89.881 20.000 3 -CNC var_9 C19 C1 C2 C3 151.478 20.000 3 -CNC var_10 C19 C1 C20 H201 -32.844 20.000 3 -CNC var_11 N24 C19 C18 C17 180.000 20.000 3 -CNC var_12 C19 C18 C60 C61 180.000 20.000 3 -CNC var_13 C18 C60 C61 O63 180.000 20.000 3 -CNC CONST_1 C60 C61 N62 H621 180.000 0.000 0 -CNC var_14 C19 C18 C17 C55 -137.665 20.000 3 -CNC var_15 C18 C17 C54 H541 156.742 20.000 3 -CNC var_16 C18 C17 C16 C15 -148.172 20.000 3 -CNC var_17 C17 C16 C15 C14 170.875 20.000 3 -CNC var_18 C16 C15 C53 H531 91.318 20.000 3 -CNC var_19 C16 C15 C14 C13 -158.417 20.000 3 -CNC var_20 C15 C14 N23 CO 180.000 20.000 2 -CNC var_21 C14 N23 C11 C12 180.000 20.000 2 -CNC var_22 C15 C14 C13 C12 180.000 20.000 3 -CNC var_23 C14 C13 C48 C49 180.000 20.000 3 -CNC var_24 C13 C48 C49 C50 180.000 20.000 3 -CNC var_25 C48 C49 C50 O51 180.000 20.000 3 -CNC CONST_2 C49 C50 N52 H521 180.000 0.000 0 -CNC var_26 C14 C13 C12 C11 14.074 20.000 3 -CNC var_27 C13 C12 C46 H461 166.295 20.000 3 -CNC var_28 C13 C12 C47 H471 -53.424 20.000 3 -CNC var_29 C13 C12 C11 C10 160.317 20.000 3 -CNC var_30 C12 C11 C10 C9 174.608 20.000 3 -CNC var_31 C11 C10 C9 C8 170.178 20.000 3 -CNC var_32 C10 C9 N22 CO 180.000 20.000 2 -CNC var_33 C9 N22 C6 C7 180.000 20.000 2 -CNC var_34 C10 C9 C8 C7 180.000 20.000 3 -CNC var_35 C9 C8 C41 C42 180.000 20.000 3 -CNC var_36 C8 C41 C42 C43 180.000 20.000 3 -CNC var_37 C41 C42 C43 O44 180.000 20.000 3 -CNC CONST_3 C42 C43 N45 H451 180.000 0.000 0 -CNC var_38 C9 C8 C7 C6 -15.529 20.000 3 -CNC var_39 C8 C7 C36 H361 -167.103 20.000 3 -CNC var_40 C8 C7 C37 C38 68.452 20.000 3 -CNC var_41 C7 C37 C38 O39 180.000 20.000 3 -CNC CONST_4 C37 C38 N40 H401 180.000 0.000 0 -CNC var_42 C8 C7 C6 C5 -153.566 20.000 3 -CNC var_43 C7 C6 C5 C4 173.756 20.000 3 -CNC var_44 C6 C5 C35 H351 87.806 20.000 3 -CNC var_45 C6 C5 C4 N21 14.361 20.000 3 -CNC var_46 C5 C4 C3 C2 180.000 20.000 3 -CNC var_47 C4 C3 C30 C31 180.000 20.000 3 -CNC var_48 C3 C30 C31 C32 180.000 20.000 3 -CNC var_49 C30 C31 C32 O34 180.000 20.000 3 -CNC CONST_5 C31 C32 N33 H331 180.000 0.000 0 -CNC var_50 C4 C3 C2 C25 -148.895 20.000 3 -CNC var_51 C3 C2 C26 C27 53.863 20.000 3 -CNC var_52 C2 C26 C27 O28 180.000 20.000 3 -CNC CONST_6 C26 C27 N29 H291 180.000 0.000 0 -CNC var_53 C3 C2 C25 H251 164.576 20.000 3 -CNC var_54 C5 C4 N21 CO 180.000 20.000 2 -CNC var_55 C4 N21 C1 C19 -147.161 20.000 3 -CNC var_56 C18 C17 C55 C56 -58.955 20.000 3 -CNC var_57 C17 C55 C56 C57 180.000 20.000 3 -CNC var_58 C55 C56 C57 N59 180.000 20.000 3 -CNC var_59 C56 C57 N59 C1P 180.000 20.000 2 -CNC var_60 C57 N59 C1P C2P 0.000 20.000 3 -CNC var_61 N59 C1P C2P O3 180.000 20.000 3 -CNC var_62 C1P C2P C3P H3P1 180.000 20.000 3 -CNC var_63 C1P C2P O3 P 128.708 20.000 3 -CNC var_64 C2P O3 P O2 176.676 20.000 3 -CNC var_65 O3 P O2 C3R -174.997 20.000 3 -CNC var_66 P O2 C3R C4R -123.314 20.000 3 -CNC var_67 O2 C3R C2R C1R 180.000 20.000 3 -CNC var_68 O2 C3R C4R O6R 180.000 20.000 3 -CNC var_69 C3R C4R C5R O8R 180.000 20.000 3 -CNC var_70 C4R C5R O8R HOR8 -179.966 20.000 3 -CNC var_71 C3R C4R O6R C1R 40.382 20.000 3 -CNC var_72 C4R O6R C1R N1B 78.415 20.000 3 -CNC var_73 O6R C1R C2R O7R 180.000 20.000 3 -CNC var_74 C1R C2R O7R HOR7 65.327 20.000 3 -CNC var_75 O6R C1R N1B C2B -13.945 20.000 3 -CNC CONST_7 C1R N1B C8B C7B 180.000 0.000 0 -CNC CONST_8 C1R N1B C2B N3B 180.000 0.000 0 -CNC CONST_9 N1B C2B N3B C9B 0.000 0.000 0 -CNC CONST_10 C2B N3B C9B C4B 180.000 0.000 0 -CNC CONST_11 N3B C9B C4B C5B 180.000 0.000 0 -CNC CONST_12 C9B C4B C5B C6B 0.000 0.000 0 -CNC var_76 C4B C5B C5M HM51 90.043 20.000 3 -CNC CONST_13 C4B C5B C6B C7B 0.000 0.000 0 -CNC var_77 C5B C6B C6M HM61 89.991 20.000 3 -CNC CONST_14 C5B C6B C7B C8B 0.000 0.000 0 -CNC CONST_15 C6B C7B C8B N1B 180.000 0.000 0 -CNC CONST_16 C7B C8B C9B N3B 180.000 0.000 0 +CNC sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 +CNC sp2_sp3_20 C4 N21 C1 C20 120.000 20.0 6 +CNC sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 +CNC sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 +CNC sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 +CNC sp2_sp3_50 O34 C32 C31 C30 120.000 20.0 6 +CNC sp2_sp2_45 C31 C32 N33 H331 180.000 5.0 2 +CNC sp2_sp2_48 O34 C32 N33 H332 180.000 5.0 2 +CNC sp2_sp2_49 C3 C4 C5 C6 180.000 5.0 2 +CNC sp2_sp2_52 N21 C4 C5 C35 180.000 5.0 2 +CNC sp2_sp3_55 C4 C5 C35 H351 0.000 20.0 6 +CNC sp2_sp2_53 C35 C5 C6 C7 180.000 5.0 2 +CNC sp2_sp2_56 C4 C5 C6 N22 180.000 5.0 2 +CNC sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 +CNC sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 +CNC sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 +CNC sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 +CNC sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 +CNC sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 +CNC sp2_sp3_62 O39 C38 C37 C7 120.000 20.0 6 +CNC sp2_sp2_57 C37 C38 N40 H401 180.000 5.0 2 +CNC sp2_sp2_60 O39 C38 N40 H402 180.000 5.0 2 +CNC sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 +CNC sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 +CNC sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 +CNC sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 +CNC sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 +CNC sp2_sp3_68 O44 C43 C42 C41 120.000 20.0 6 +CNC sp2_sp2_61 C42 C43 N45 H451 180.000 5.0 2 +CNC sp2_sp2_64 O44 C43 N45 H452 180.000 5.0 2 +CNC sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 +CNC sp2_sp2_68 H10 C10 C9 N22 180.000 5.0 2 +CNC sp2_sp2_69 C9 C10 C11 C12 180.000 5.0 2 +CNC sp2_sp2_72 H10 C10 C11 N23 180.000 5.0 2 +CNC sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +CNC sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 +CNC sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 +CNC sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 +CNC sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +CNC sp2_sp3_41 C16 N24 C19 C1 120.000 20.0 6 +CNC sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 +CNC sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +CNC sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 +CNC sp2_sp3_74 O51 C50 C49 C48 120.000 20.0 6 +CNC sp2_sp2_73 C49 C50 N52 H521 180.000 5.0 2 +CNC sp2_sp2_76 O51 C50 N52 H522 180.000 5.0 2 +CNC sp2_sp2_77 C13 C14 C15 C16 180.000 5.0 2 +CNC sp2_sp2_80 N23 C14 C15 C53 180.000 5.0 2 +CNC sp2_sp3_79 C14 C15 C53 H531 0.000 20.0 6 +CNC sp2_sp2_81 C53 C15 C16 C17 180.000 5.0 2 +CNC sp2_sp2_84 C14 C15 C16 N24 180.000 5.0 2 +CNC sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +CNC sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 +CNC sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 +CNC sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 +CNC sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 +CNC sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 +CNC sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 +CNC sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 +CNC sp2_sp3_86 O58 C57 C56 C55 120.000 20.0 6 +CNC sp2_sp2_85 C56 C57 N59 C1P 180.000 5.0 2 +CNC sp2_sp2_88 O58 C57 N59 H59 180.000 5.0 2 +CNC sp2_sp3_92 C57 N59 C1P C2P 120.000 20.0 6 +CNC sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 +CNC sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 +CNC sp2_sp3_98 O63 C61 C60 C18 120.000 20.0 6 +CNC sp2_sp2_89 C60 C61 N62 H621 180.000 5.0 2 +CNC sp2_sp2_92 O63 C61 N62 H622 180.000 5.0 2 +CNC sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 +CNC sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 +CNC sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 +CNC sp3_sp3_264 C2P O3 P O4 60.000 10.0 3 +CNC sp3_sp3_266 C3R O2 P O3 -60.000 10.0 3 +CNC sp3_sp3_41 C25 C2 C3 C30 60.000 10.0 3 +CNC sp3_sp3_100 C26 C2 C25 H251 60.000 10.0 3 +CNC sp3_sp3_109 C25 C2 C26 C27 60.000 10.0 3 +CNC sp3_sp3_268 C2R C3R O2 P 180.000 10.0 3 +CNC sp3_sp3_50 O7R C2R C3R O2 60.000 10.0 3 +CNC sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 +CNC sp3_sp3_280 C3R C2R O7R HOR7 180.000 10.0 3 +CNC sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 +CNC sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 +CNC sp2_sp3_103 C8B N1B C1R C2R 150.000 20.0 6 +CNC sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 +CNC sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 +CNC sp3_sp3_292 C4R C5R O8R HOR8 180.000 10.0 3 +CNC const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 +CNC const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 +CNC const_93 N3B C2B N1B C8B 0.000 0.0 1 +CNC const_96 H2B C2B N1B C1R 0.000 0.0 1 +CNC const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 +CNC const_12 C7B C8B C9B C4B 0.000 0.0 1 +CNC const_97 C6B C7B C8B C9B 0.000 0.0 1 +CNC const_100 H7B C7B C8B N1B 0.000 0.0 1 +CNC const_15 N1B C2B N3B C9B 0.000 0.0 1 +CNC const_13 C8B C9B N3B C2B 0.000 0.0 1 +CNC const_17 C5B C4B C9B C8B 0.000 0.0 1 +CNC const_20 H4B C4B C9B N3B 0.000 0.0 1 +CNC const_21 C9B C4B C5B C6B 0.000 0.0 1 +CNC const_24 H4B C4B C5B C5M 0.000 0.0 1 +CNC sp2_sp3_109 C4B C5B C5M HM51 150.000 20.0 6 +CNC const_25 C4B C5B C6B C7B 0.000 0.0 1 +CNC const_28 C5M C5B C6B C6M 0.000 0.0 1 +CNC sp2_sp3_115 C5B C6B C6M HM61 150.000 20.0 6 +CNC const_29 C5B C6B C7B C8B 0.000 0.0 1 +CNC const_32 C6M C6B C7B H7B 0.000 0.0 1 +CNC sp2_sp3_44 O28 C27 C26 C2 120.000 20.0 6 +CNC sp2_sp2_41 C26 C27 N29 H291 180.000 5.0 2 +CNC sp2_sp2_44 O28 C27 N29 H292 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1077,171 +1278,197 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CNC chir_01 C1 N21 C20 C2 positiv . . . . . -CNC chir_02 C2 C1 C25 C26 negativ . . . . . -CNC chir_03 C3 C2 C30 C4 positiv . . . . . -CNC chir_04 C7 C6 C36 C37 negativ . . . . . -CNC chir_05 C8 C7 C41 C9 positiv . . . . . -CNC chir_06 C12 C11 C46 C47 negativ . . . . . -CNC chir_07 C13 C12 C48 C14 positiv . . . . . -CNC chir_08 C17 C16 C54 C55 positiv . . . . . -CNC chir_09 C18 C17 C60 C19 negativ . . . . . -CNC chir_10 C2P C1P C3P O3 negativ . . . . . -CNC chir_11 C3R O2 C2R C4R negativ . . . . . -CNC chir_12 C2R C3R O7R C1R negativ . . . . . -CNC chir_13 C1R C2R O6R N1B positiv . . . . . -CNC chir_14 C4R C3R O6R C5R positiv . . . . . -CNC chir_15 CO C1A . N21 cross4 N24 N23 N22 . . +CNC chir_1 C1 N21 C19 C2 negative +CNC chir_2 C2 C1 C3 C26 positive +CNC chir_3 C3 C4 C2 C30 positive +CNC chir_4 C7 C6 C8 C37 positive +CNC chir_5 C8 C9 C7 C41 positive +CNC chir_6 C13 C14 C12 C48 positive +CNC chir_7 C17 C16 C18 C55 negative +CNC chir_8 C18 C19 C17 C60 negative +CNC chir_9 C19 N24 C1 C18 negative +CNC chir_10 C2P O3 C1P C3P negative +CNC chir_11 P O2 O3 O5 both +CNC chir_12 C3R O2 C4R C2R positive +CNC chir_13 C2R O7R C1R C3R negative +CNC chir_14 C1R O6R N1B C2R positive +CNC chir_15 C4R O6R C3R C5R negative +CNC chir_16 C12 C11 C13 C46 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CNC plan-1 N21 0.020 -CNC plan-1 CO 0.020 -CNC plan-1 C1 0.020 -CNC plan-1 C4 0.020 -CNC plan-2 N22 0.020 -CNC plan-2 CO 0.020 -CNC plan-2 C6 0.020 -CNC plan-2 C9 0.020 -CNC plan-3 N23 0.020 -CNC plan-3 CO 0.020 -CNC plan-3 C11 0.020 -CNC plan-3 C14 0.020 -CNC plan-4 N24 0.020 -CNC plan-4 CO 0.020 -CNC plan-4 C16 0.020 -CNC plan-4 C19 0.020 -CNC plan-5 C27 0.020 -CNC plan-5 C26 0.020 -CNC plan-5 O28 0.020 -CNC plan-5 N29 0.020 -CNC plan-5 H292 0.020 -CNC plan-5 H291 0.020 -CNC plan-6 N29 0.020 -CNC plan-6 C27 0.020 -CNC plan-6 H291 0.020 -CNC plan-6 H292 0.020 -CNC plan-7 C32 0.020 -CNC plan-7 C31 0.020 -CNC plan-7 O34 0.020 -CNC plan-7 N33 0.020 -CNC plan-7 H332 0.020 -CNC plan-7 H331 0.020 -CNC plan-8 N33 0.020 -CNC plan-8 C32 0.020 -CNC plan-8 H331 0.020 -CNC plan-8 H332 0.020 -CNC plan-9 C4 0.020 -CNC plan-9 N21 0.020 -CNC plan-9 C3 0.020 -CNC plan-9 C5 0.020 -CNC plan-10 C5 0.020 -CNC plan-10 C4 0.020 -CNC plan-10 C35 0.020 -CNC plan-10 C6 0.020 -CNC plan-11 C6 0.020 -CNC plan-11 N22 0.020 -CNC plan-11 C5 0.020 -CNC plan-11 C7 0.020 -CNC plan-12 C38 0.020 -CNC plan-12 C37 0.020 -CNC plan-12 O39 0.020 -CNC plan-12 N40 0.020 -CNC plan-12 H402 0.020 -CNC plan-12 H401 0.020 -CNC plan-13 N40 0.020 -CNC plan-13 C38 0.020 -CNC plan-13 H401 0.020 -CNC plan-13 H402 0.020 -CNC plan-14 C43 0.020 -CNC plan-14 C42 0.020 -CNC plan-14 O44 0.020 -CNC plan-14 N45 0.020 -CNC plan-14 H452 0.020 -CNC plan-14 H451 0.020 -CNC plan-15 N45 0.020 -CNC plan-15 C43 0.020 -CNC plan-15 H451 0.020 -CNC plan-15 H452 0.020 -CNC plan-16 C9 0.020 -CNC plan-16 N22 0.020 -CNC plan-16 C8 0.020 -CNC plan-16 C10 0.020 -CNC plan-16 H10 0.020 -CNC plan-17 C10 0.020 -CNC plan-17 C9 0.020 -CNC plan-17 C11 0.020 -CNC plan-17 H10 0.020 -CNC plan-18 C11 0.020 -CNC plan-18 N23 0.020 -CNC plan-18 C10 0.020 -CNC plan-18 C12 0.020 -CNC plan-18 H10 0.020 -CNC plan-19 C50 0.020 -CNC plan-19 C49 0.020 -CNC plan-19 O51 0.020 -CNC plan-19 N52 0.020 -CNC plan-19 H522 0.020 -CNC plan-19 H521 0.020 -CNC plan-20 N52 0.020 -CNC plan-20 C50 0.020 -CNC plan-20 H521 0.020 -CNC plan-20 H522 0.020 -CNC plan-21 C14 0.020 -CNC plan-21 N23 0.020 -CNC plan-21 C13 0.020 -CNC plan-21 C15 0.020 -CNC plan-22 C15 0.020 -CNC plan-22 C14 0.020 -CNC plan-22 C53 0.020 -CNC plan-22 C16 0.020 -CNC plan-23 C16 0.020 -CNC plan-23 N24 0.020 -CNC plan-23 C15 0.020 -CNC plan-23 C17 0.020 -CNC plan-24 C57 0.020 -CNC plan-24 C56 0.020 -CNC plan-24 O58 0.020 -CNC plan-24 N59 0.020 -CNC plan-24 H59 0.020 -CNC plan-25 N59 0.020 -CNC plan-25 C57 0.020 -CNC plan-25 C1P 0.020 -CNC plan-25 H59 0.020 -CNC plan-26 C61 0.020 -CNC plan-26 C60 0.020 -CNC plan-26 O63 0.020 -CNC plan-26 N62 0.020 -CNC plan-26 H622 0.020 -CNC plan-26 H621 0.020 -CNC plan-27 N62 0.020 -CNC plan-27 C61 0.020 -CNC plan-27 H621 0.020 -CNC plan-27 H622 0.020 -CNC plan-28 C19 0.020 -CNC plan-28 N24 0.020 -CNC plan-28 C1 0.020 -CNC plan-28 C18 0.020 -CNC plan-29 N1B 0.020 -CNC plan-29 C1R 0.020 -CNC plan-29 C8B 0.020 -CNC plan-29 C2B 0.020 -CNC plan-29 N3B 0.020 -CNC plan-29 C9B 0.020 -CNC plan-29 C7B 0.020 -CNC plan-29 C4B 0.020 -CNC plan-29 C5B 0.020 -CNC plan-29 C6B 0.020 -CNC plan-29 H2B 0.020 -CNC plan-29 H4B 0.020 -CNC plan-29 C5M 0.020 -CNC plan-29 C6M 0.020 -CNC plan-29 H7B 0.020 +CNC plan-1 C1R 0.020 +CNC plan-1 C2B 0.020 +CNC plan-1 C4B 0.020 +CNC plan-1 C7B 0.020 +CNC plan-1 C8B 0.020 +CNC plan-1 C9B 0.020 +CNC plan-1 H2B 0.020 +CNC plan-1 N1B 0.020 +CNC plan-1 N3B 0.020 +CNC plan-2 C4B 0.020 +CNC plan-2 C5B 0.020 +CNC plan-2 C5M 0.020 +CNC plan-2 C6B 0.020 +CNC plan-2 C6M 0.020 +CNC plan-2 C7B 0.020 +CNC plan-2 C8B 0.020 +CNC plan-2 C9B 0.020 +CNC plan-2 H4B 0.020 +CNC plan-2 H7B 0.020 +CNC plan-2 N1B 0.020 +CNC plan-2 N3B 0.020 +CNC plan-3 C26 0.020 +CNC plan-3 C27 0.020 +CNC plan-3 N29 0.020 +CNC plan-3 O28 0.020 +CNC plan-4 C27 0.020 +CNC plan-4 H291 0.020 +CNC plan-4 H292 0.020 +CNC plan-4 N29 0.020 +CNC plan-5 C31 0.020 +CNC plan-5 C32 0.020 +CNC plan-5 N33 0.020 +CNC plan-5 O34 0.020 +CNC plan-6 C32 0.020 +CNC plan-6 H331 0.020 +CNC plan-6 H332 0.020 +CNC plan-6 N33 0.020 +CNC plan-7 C3 0.020 +CNC plan-7 C4 0.020 +CNC plan-7 C5 0.020 +CNC plan-7 N21 0.020 +CNC plan-8 C35 0.020 +CNC plan-8 C4 0.020 +CNC plan-8 C5 0.020 +CNC plan-8 C6 0.020 +CNC plan-9 C5 0.020 +CNC plan-9 C6 0.020 +CNC plan-9 C7 0.020 +CNC plan-9 N22 0.020 +CNC plan-10 C37 0.020 +CNC plan-10 C38 0.020 +CNC plan-10 N40 0.020 +CNC plan-10 O39 0.020 +CNC plan-11 C38 0.020 +CNC plan-11 H401 0.020 +CNC plan-11 H402 0.020 +CNC plan-11 N40 0.020 +CNC plan-12 C42 0.020 +CNC plan-12 C43 0.020 +CNC plan-12 N45 0.020 +CNC plan-12 O44 0.020 +CNC plan-13 C43 0.020 +CNC plan-13 H451 0.020 +CNC plan-13 H452 0.020 +CNC plan-13 N45 0.020 +CNC plan-14 C10 0.020 +CNC plan-14 C8 0.020 +CNC plan-14 C9 0.020 +CNC plan-14 N22 0.020 +CNC plan-15 C10 0.020 +CNC plan-15 C11 0.020 +CNC plan-15 C9 0.020 +CNC plan-15 H10 0.020 +CNC plan-16 C10 0.020 +CNC plan-16 C11 0.020 +CNC plan-16 C12 0.020 +CNC plan-16 N23 0.020 +CNC plan-17 C49 0.020 +CNC plan-17 C50 0.020 +CNC plan-17 N52 0.020 +CNC plan-17 O51 0.020 +CNC plan-18 C50 0.020 +CNC plan-18 H521 0.020 +CNC plan-18 H522 0.020 +CNC plan-18 N52 0.020 +CNC plan-19 C13 0.020 +CNC plan-19 C14 0.020 +CNC plan-19 C15 0.020 +CNC plan-19 N23 0.020 +CNC plan-20 C14 0.020 +CNC plan-20 C15 0.020 +CNC plan-20 C16 0.020 +CNC plan-20 C53 0.020 +CNC plan-21 C15 0.020 +CNC plan-21 C16 0.020 +CNC plan-21 C17 0.020 +CNC plan-21 N24 0.020 +CNC plan-22 C56 0.020 +CNC plan-22 C57 0.020 +CNC plan-22 N59 0.020 +CNC plan-22 O58 0.020 +CNC plan-23 C1P 0.020 +CNC plan-23 C57 0.020 +CNC plan-23 H59 0.020 +CNC plan-23 N59 0.020 +CNC plan-24 C60 0.020 +CNC plan-24 C61 0.020 +CNC plan-24 N62 0.020 +CNC plan-24 O63 0.020 +CNC plan-25 C61 0.020 +CNC plan-25 H621 0.020 +CNC plan-25 H622 0.020 +CNC plan-25 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CNC ring-1 N21 NO +CNC ring-1 C1 NO +CNC ring-1 C2 NO +CNC ring-1 C3 NO +CNC ring-1 C4 NO +CNC ring-2 N22 NO +CNC ring-2 C6 NO +CNC ring-2 C7 NO +CNC ring-2 C8 NO +CNC ring-2 C9 NO +CNC ring-3 N23 NO +CNC ring-3 C11 NO +CNC ring-3 C12 NO +CNC ring-3 C13 NO +CNC ring-3 C14 NO +CNC ring-4 N24 NO +CNC ring-4 C16 NO +CNC ring-4 C17 NO +CNC ring-4 C18 NO +CNC ring-4 C19 NO +CNC ring-5 C3R NO +CNC ring-5 C2R NO +CNC ring-5 C1R NO +CNC ring-5 O6R NO +CNC ring-5 C4R NO +CNC ring-6 N1B YES +CNC ring-6 C8B YES +CNC ring-6 C2B YES +CNC ring-6 N3B YES +CNC ring-6 C9B YES +CNC ring-7 C8B YES +CNC ring-7 C9B YES +CNC ring-7 C4B YES +CNC ring-7 C5B YES +CNC ring-7 C6B YES +CNC ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CNC acedrg 287 "dictionary generator" +CNC acedrg_database 12 "data source" +CNC rdkit 2019.09.1 "Chemoinformatics tool" +CNC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CNC servalcat 0.4.62 'optimization tool' diff --git a/c/CNF.cif b/c/CNF.cif index 8b778f65a3..7cccb38c4f 100644 --- a/c/CNF.cif +++ b/c/CNF.cif @@ -7,42 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CNF CNF 'OXO-IRON CLUSTER 3 ' NON-POLYMER 24 15 . +CNF CNF "OXO-IRON CLUSTER 3" NON-POLYMER 21 12 . data_comp_CNF + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNF O2B O OH1 0.000 0.000 0.000 0.000 -CNF H2B H H 0.000 0.271 -0.496 0.757 -CNF FE2 FE FE 0.000 -1.553 -0.438 -0.764 -CNF O2A O OH1 0.000 -1.711 -2.055 -1.509 -CNF H2A H H 0.000 -2.485 -2.226 -2.024 -CNF O12 O O2 0.000 -1.192 1.301 -0.481 -CNF FE1 FE FE 0.000 -1.990 1.615 -2.064 -CNF O1U O OH1 0.000 -2.979 2.645 -0.981 -CNF H1U H H 0.000 -2.756 2.658 -0.062 -CNF O1B O OH1 0.000 -2.207 3.021 -3.138 -CNF H1B H H 0.000 -2.712 3.749 -2.809 -CNF O1A O OH1 0.000 -1.003 0.588 -3.145 -CNF H1A H H 0.000 -0.294 0.097 -2.757 -CNF O23 O O2 0.000 -1.999 0.533 0.681 -CNF FE3 FE FE 0.000 -3.700 0.040 0.355 -CNF OU O O 0.000 -3.071 0.374 -1.311 -CNF O13 O OH1 0.000 -4.089 -0.225 2.077 -CNF H13 H H 0.000 -3.404 -0.069 2.710 -CNF O3B O OH1 0.000 -3.177 -1.665 0.208 -CNF H3B H H 0.000 -2.258 -1.854 0.324 -CNF O3U O OH1 0.000 -4.221 1.746 0.499 -CNF H3U H H 0.000 -3.557 2.394 0.685 -CNF O3A O OH1 0.000 -5.332 -0.411 -0.215 -CNF H3A H H 0.000 -5.495 -0.381 -1.146 +CNF FE1 FE1 FE FE 7.00 -22.568 28.190 12.992 +CNF FE2 FE2 FE FE 8.00 -24.855 29.233 14.713 +CNF FE3 FE3 FE FE 8.00 -25.062 26.334 14.899 +CNF OU OU O O -2 -24.384 27.663 13.529 +CNF O3A O3A O O -1 -25.763 25.039 16.311 +CNF O3B O3B O O -1 -24.393 24.776 13.766 +CNF O3U O3U O O -1 -26.861 26.257 13.939 +CNF O23 O23 O O -2 -25.709 27.915 15.985 +CNF O13 O13 O O -1 -23.265 26.408 15.861 +CNF O12 O12 O O -2 -22.969 29.690 14.148 +CNF O1A O1A O O -1 -21.070 27.688 14.066 +CNF O1B O1B O O -1 -22.303 29.388 11.426 +CNF O1U O1U O O -1 -22.364 26.491 11.809 +CNF O2A O2A O O -1 -24.301 29.848 16.556 +CNF O2B O2B O O -1 -26.629 29.281 13.747 +CNF H3A H3A H H 0 -26.629 25.069 16.326 +CNF H3B H3B H H 0 -25.069 24.351 13.431 +CNF H3U H3U H H 0 -27.499 26.377 14.512 +CNF H13 H13 H H 0 -23.395 26.547 16.706 +CNF H1A H1A H H 0 -21.217 27.912 14.890 +CNF H1B H1B H H 0 -23.074 29.606 11.096 +CNF H1U H1U H H 0 -23.147 26.165 11.635 +CNF H2A H2A H H 0 -25.006 30.045 17.019 +CNF H2B H2B H H 0 -27.273 29.283 14.326 loop_ _chem_comp_tree.comp_id @@ -51,66 +53,93 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CNF O2B n/a FE2 START -CNF H2B O2B . . +CNF H2B O2B . . CNF FE2 O2B O23 . CNF O2A FE2 H2A . -CNF H2A O2A . . +CNF H2A O2A . . CNF O12 FE2 FE1 . CNF FE1 O12 O1A . CNF O1U FE1 H1U . -CNF H1U O1U . . +CNF H1U O1U . . CNF O1B FE1 H1B . -CNF H1B O1B . . +CNF H1B O1B . . CNF O1A FE1 H1A . -CNF H1A O1A . . +CNF H1A O1A . . CNF O23 FE2 FE3 . CNF FE3 O23 O3A . -CNF OU FE3 . . +CNF OU FE3 . . CNF O13 FE3 H13 . -CNF H13 O13 . . +CNF H13 O13 . . CNF O3B FE3 H3B . -CNF H3B O3B . . +CNF H3B O3B . . CNF O3U FE3 H3U . -CNF H3U O3U . . +CNF H3U O3U . . CNF O3A FE3 H3A . -CNF H3A O3A . END -CNF FE1 OU . ADD -CNF FE2 OU . ADD +CNF H3A O3A . END +CNF FE1 OU . ADD +CNF FE2 OU . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CNF OU O +CNF O3A O(H) +CNF O3B O(H) +CNF O3U O(H) +CNF O23 O +CNF O13 O(H) +CNF O12 O +CNF O1A O(H) +CNF O1B O(H) +CNF O1U O(H) +CNF O2A O(H) +CNF O2B O(H) +CNF H3A H(O) +CNF H3B H(O) +CNF H3U H(O) +CNF H13 H(O) +CNF H1A H(O) +CNF H1B H(O) +CNF H1U H(O) +CNF H2A H(O) +CNF H2B H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNF FE1 OU single 2.040 0.020 2.040 0.020 -CNF FE1 O12 single 1.870 0.020 1.870 0.020 -CNF O1A FE1 single 1.970 0.020 1.970 0.020 -CNF O1B FE1 single 1.970 0.020 1.970 0.020 -CNF O1U FE1 single 1.970 0.020 1.970 0.020 -CNF FE2 OU single 2.040 0.020 2.040 0.020 -CNF O23 FE2 single 1.870 0.020 1.870 0.020 -CNF O12 FE2 single 1.870 0.020 1.870 0.020 -CNF O2A FE2 single 1.970 0.020 1.970 0.020 -CNF FE2 O2B single 1.970 0.020 1.970 0.020 -CNF OU FE3 single 2.040 0.020 2.040 0.020 -CNF O3A FE3 single 1.970 0.020 1.970 0.020 -CNF O3B FE3 single 1.970 0.020 1.970 0.020 -CNF O3U FE3 single 1.970 0.020 1.970 0.020 -CNF FE3 O23 single 1.870 0.020 1.870 0.020 -CNF O13 FE3 single 1.970 0.020 1.970 0.020 -CNF H3A O3A single 0.970 0.012 0.967 0.020 -CNF H3B O3B single 0.970 0.012 0.967 0.020 -CNF H3U O3U single 0.970 0.012 0.967 0.020 -CNF H13 O13 single 0.970 0.012 0.967 0.020 -CNF H1A O1A single 0.970 0.012 0.967 0.020 -CNF H1B O1B single 0.970 0.012 0.967 0.020 -CNF H1U O1U single 0.970 0.012 0.967 0.020 -CNF H2A O2A single 0.970 0.012 0.967 0.020 -CNF H2B O2B single 0.970 0.012 0.967 0.020 +CNF FE1 OU SING n 1.99 0.08 1.99 0.08 +CNF FE1 O12 SING n 2.08 0.19 2.08 0.19 +CNF FE1 O1A SING n 1.91 0.02 1.91 0.02 +CNF FE1 O1B SING n 1.99 0.08 1.99 0.08 +CNF FE1 O1U SING n 2.08 0.19 2.08 0.19 +CNF FE2 OU SING n 2.02 0.02 2.02 0.02 +CNF FE2 O23 SING n 2.02 0.02 2.02 0.02 +CNF FE2 O12 SING n 2.02 0.02 2.02 0.02 +CNF FE2 O2A SING n 2.02 0.02 2.02 0.02 +CNF FE2 O2B SING n 2.02 0.02 2.02 0.02 +CNF FE3 OU SING n 2.04 0.08 2.04 0.08 +CNF FE3 O3A SING n 2.04 0.08 2.04 0.08 +CNF FE3 O3B SING n 2.04 0.08 2.04 0.08 +CNF FE3 O3U SING n 2.04 0.08 2.04 0.08 +CNF FE3 O23 SING n 2.04 0.08 2.04 0.08 +CNF FE3 O13 SING n 2.04 0.08 2.04 0.08 +CNF O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O3U H3U SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O13 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O1A H1A SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O1U H1U SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O2A H2A SINGLE n 0.972 0.0180 0.866 0.0200 +CNF O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -119,97 +148,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNF H2B O2B FE2 120.000 3.000 -CNF O2B FE2 O2A 90.000 3.000 -CNF O2B FE2 O12 90.000 3.000 -CNF O2B FE2 O23 90.000 3.000 -CNF O2B FE2 OU 90.000 3.000 -CNF O2A FE2 O12 180.000 3.000 -CNF O2A FE2 O23 60.000 3.000 -CNF O12 FE2 O23 120.000 3.000 -CNF O2A FE2 OU 120.000 3.000 -CNF O12 FE2 OU 60.000 3.000 -CNF O23 FE2 OU 60.000 3.000 -CNF FE2 O2A H2A 120.000 3.000 -CNF FE2 O12 FE1 120.000 3.000 -CNF O12 FE1 O1U 90.000 3.000 -CNF O12 FE1 O1B 144.000 3.000 -CNF O12 FE1 O1A 90.000 3.000 -CNF O12 FE1 OU 72.000 3.000 -CNF O1U FE1 O1B 90.000 3.000 -CNF O1U FE1 O1A 180.000 3.000 -CNF O1B FE1 O1A 90.000 3.000 -CNF O1U FE1 OU 90.000 3.000 -CNF O1B FE1 OU 144.000 3.000 -CNF O1A FE1 OU 90.000 3.000 -CNF FE1 O1U H1U 120.000 3.000 -CNF FE1 O1B H1B 120.000 3.000 -CNF FE1 O1A H1A 120.000 3.000 -CNF FE2 O23 FE3 120.000 3.000 -CNF O23 FE3 OU 90.000 3.000 -CNF O23 FE3 O13 90.000 3.000 -CNF O23 FE3 O3B 90.000 3.000 -CNF O23 FE3 O3U 90.000 3.000 -CNF O23 FE3 O3A 180.000 3.000 -CNF OU FE3 O13 180.000 3.000 -CNF OU FE3 O3B 90.000 3.000 -CNF O13 FE3 O3B 90.000 3.000 -CNF OU FE3 O3U 90.000 3.000 -CNF O13 FE3 O3U 90.000 3.000 -CNF O3B FE3 O3U 180.000 3.000 -CNF OU FE3 O3A 90.000 3.000 -CNF O13 FE3 O3A 90.000 3.000 -CNF O3B FE3 O3A 90.000 3.000 -CNF O3U FE3 O3A 90.000 3.000 -CNF FE3 OU FE1 120.000 3.000 -CNF FE3 OU FE2 120.000 3.000 -CNF FE1 OU FE2 120.000 3.000 -CNF FE3 O13 H13 120.000 3.000 -CNF FE3 O3B H3B 120.000 3.000 -CNF FE3 O3U H3U 120.000 3.000 -CNF FE3 O3A H3A 120.000 3.000 +CNF FE1 O1A H1A 109.47 5.0 +CNF FE1 O1B H1B 109.47 5.0 +CNF FE1 O1U H1U 109.47 5.0 +CNF FE2 O2A H2A 109.47 5.0 +CNF FE2 O2B H2B 109.47 5.0 +CNF FE3 O3A H3A 109.47 5.0 +CNF FE3 O3B H3B 109.47 5.0 +CNF FE3 O3U H3U 109.47 5.0 +CNF FE3 O13 H13 109.47 5.0 +CNF OU FE1 O12 89.951 7.807 +CNF OU FE1 O1U 89.951 7.807 +CNF OU FE1 O1A 119.025 12.095 +CNF OU FE1 O1B 119.025 12.095 +CNF O12 FE1 O1U 172.714 8.077 +CNF O12 FE1 O1A 89.951 7.807 +CNF O12 FE1 O1B 89.951 7.807 +CNF O1U FE1 O1A 89.951 7.807 +CNF O1U FE1 O1B 89.951 7.807 +CNF O1A FE1 O1B 119.025 12.095 +CNF OU FE2 O23 86.833 4.112 +CNF OU FE2 O12 75.703 4.373 +CNF OU FE2 O2B 86.833 4.112 +CNF OU FE2 O2A 133.236 9.201 +CNF O23 FE2 O12 133.236 9.201 +CNF O23 FE2 O2B 86.833 4.112 +CNF O23 FE2 O2A 75.703 4.373 +CNF O12 FE2 O2B 133.236 9.201 +CNF O12 FE2 O2A 86.833 4.112 +CNF O2B FE2 O2A 133.236 9.201 +CNF O3B FE3 O3U 90.016 6.122 +CNF O3B FE3 OU 90.016 6.122 +CNF O3B FE3 O23 180.0 10.177 +CNF O3B FE3 O13 90.016 6.122 +CNF O3B FE3 O3A 90.016 6.122 +CNF O3U FE3 OU 90.016 6.122 +CNF O3U FE3 O23 90.016 6.122 +CNF O3U FE3 O13 180.0 10.177 +CNF O3U FE3 O3A 90.016 6.122 +CNF OU FE3 O23 90.016 6.122 +CNF OU FE3 O13 90.016 6.122 +CNF OU FE3 O3A 180.0 10.177 +CNF O23 FE3 O13 90.016 6.122 +CNF O23 FE3 O3A 90.016 6.122 +CNF O13 FE3 O3A 90.016 6.122 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CNF var_1 H2B O2B FE2 O23 78.661 20.000 1 -CNF var_2 FE1 OU FE2 O12 0.000 20.000 1 -CNF var_3 H2A O2A FE2 OU 0.000 20.000 1 -CNF var_4 FE1 O12 FE2 OU 0.000 20.000 1 -CNF var_5 FE2 O12 FE1 OU 0.000 20.000 1 -CNF var_6 FE2 OU FE1 O12 0.000 20.000 1 -CNF var_7 H1U O1U FE1 O12 0.000 20.000 1 -CNF var_8 H1B O1B FE1 O1U 0.000 20.000 1 -CNF var_9 H1A O1A FE1 O12 0.000 20.000 1 -CNF var_10 FE3 O23 FE2 OU 0.000 20.000 1 -CNF var_11 FE2 O23 FE3 OU 0.000 20.000 1 -CNF var_12 FE2 OU FE3 O23 0.000 20.000 1 -CNF var_13 H13 O13 FE3 O23 0.000 20.000 1 -CNF var_14 H3B O3B FE3 O23 0.000 20.000 1 -CNF var_15 H3U O3U FE3 O23 0.000 20.000 1 -CNF var_16 H3A O3A FE3 OU 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CNF acedrg 290 "dictionary generator" +CNF acedrg_database 12 "data source" +CNF rdkit 2019.09.1 "Chemoinformatics tool" +CNF servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CNF chir_01 OU FE1 FE2 FE3 negativ . . . . . -CNF chir_02 FE1 O1U O1A O12 cross5 OU . O1B . . -CNF chir_03 FE2 . . O12 cross6 OU O23 O2A . . -CNF chir_04 FE3 O23 O3A OU cross4 O3U O13 O3B . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CNF servalcat 0.4.62 'optimization tool' diff --git a/c/COB.cif b/c/COB.cif index 69658e8939..3e81c982b1 100644 --- a/c/COB.cif +++ b/c/COB.cif @@ -7,200 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -COB COB 'CO-METHYLCOBALAMIN ' NON-POLYMER 182 92 . +COB COB CO-METHYLCOBALAMIN NON-POLYMER 181 91 . data_comp_COB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COB O5 O OP -0.500 6.101 2.852 -1.470 -COB P P P 0.000 5.537 1.981 -0.411 -COB O4 O OP -0.500 4.094 1.757 -0.671 -COB O2 O O2 0.000 6.308 0.567 -0.413 -COB C3R C CH1 0.000 6.208 0.044 -1.739 -COB H3R H H 0.000 5.634 0.728 -2.380 -COB C4R C CH1 0.000 5.556 -1.356 -1.722 -COB H4R H H 0.000 5.691 -1.828 -0.739 -COB C5R C CH2 0.000 4.068 -1.262 -2.066 -COB H5R1 H H 0.000 3.953 -0.860 -3.075 -COB H5R2 H H 0.000 3.571 -0.601 -1.353 -COB O8R O OH1 0.000 3.481 -2.564 -2.000 -COB HOR8 H H 0.000 2.541 -2.505 -2.218 -COB O6R O O2 0.000 6.262 -2.103 -2.739 -COB C1R C CH1 0.000 7.648 -1.722 -2.601 -COB H1R H H 0.000 8.197 -1.934 -3.529 -COB N1B N NR5 0.000 8.263 -2.426 -1.474 -COB C2B C CR15 0.000 7.611 -3.140 -0.516 -COB H2B H H 0.000 6.538 -3.278 -0.468 -COB N3B N NRD5 0.000 8.465 -3.632 0.333 -COB C9B C CR56 0.000 9.724 -3.267 -0.021 -COB C4B C CR16 0.000 10.987 -3.512 0.524 -COB H4B H H 0.000 11.084 -4.111 1.421 -COB C5B C CR6 0.000 12.099 -2.994 -0.077 -COB C5M C CH3 0.000 13.460 -3.262 0.514 -COB HM53 H H 0.000 14.104 -2.449 0.301 -COB HM52 H H 0.000 13.373 -3.378 1.563 -COB HM51 H H 0.000 13.860 -4.148 0.093 -COB C6B C CR6 0.000 11.990 -2.225 -1.227 -COB C6M C CH3 0.000 13.230 -1.664 -1.874 -COB HM63 H H 0.000 12.994 -0.753 -2.359 -COB HM62 H H 0.000 13.966 -1.489 -1.133 -COB HM61 H H 0.000 13.602 -2.356 -2.584 -COB C7B C CR16 0.000 10.753 -1.971 -1.782 -COB H7B H H 0.000 10.673 -1.367 -2.677 -COB C8B C CR56 0.000 9.612 -2.493 -1.189 -COB C2R C CH1 0.000 7.614 -0.201 -2.332 -COB H2R H H 0.000 7.740 0.359 -3.269 -COB O7R O OH1 0.000 8.625 0.166 -1.390 -COB HOR7 H H 0.000 9.497 0.007 -1.776 -COB O3 O O2 0.000 5.721 2.690 1.022 -COB C2P C CH1 0.000 5.129 3.987 0.920 -COB H2P H H 0.000 4.587 4.068 -0.033 -COB C3P C CH3 0.000 6.224 5.054 0.976 -COB H3P3 H H 0.000 6.747 4.977 1.894 -COB H3P2 H H 0.000 6.900 4.911 0.173 -COB H3P1 H H 0.000 5.786 6.016 0.900 -COB C1P C CH2 0.000 4.154 4.195 2.081 -COB H1P1 H H 0.000 3.781 5.221 2.063 -COB H1P2 H H 0.000 4.670 4.014 3.026 -COB N59 N NH1 0.000 3.032 3.263 1.949 -COB H59 H H 0.000 3.029 2.578 1.207 -COB C57 C C 0.000 2.003 3.319 2.818 -COB O58 O O 0.000 2.007 4.142 3.710 -COB C56 C CH2 0.000 0.848 2.361 2.683 -COB H561 H H 0.000 1.214 1.336 2.772 -COB H562 H H 0.000 0.377 2.495 1.707 -COB C55 C CH2 0.000 -0.175 2.636 3.786 -COB H551 H H 0.000 -0.471 3.687 3.753 -COB H552 H H 0.000 0.271 2.415 4.758 -COB C17 C CT 0.000 -1.397 1.756 3.575 -COB C54 C CH3 0.000 -2.426 1.953 4.678 -COB H543 H H 0.000 -3.265 1.335 4.491 -COB H542 H H 0.000 -1.997 1.694 5.611 -COB H541 H H 0.000 -2.731 2.967 4.699 -COB C18 C CH1 0.000 -0.996 0.269 3.449 -COB H18 H H 0.000 0.069 0.163 3.201 -COB C60 C CH2 0.000 -1.344 -0.486 4.728 -COB H601 H H 0.000 -0.960 -1.506 4.664 -COB H602 H H 0.000 -2.429 -0.513 4.850 -COB C61 C C 0.000 -0.721 0.213 5.909 -COB N62 N NH2 0.000 -1.207 0.005 7.148 -COB H622 H H 0.000 -1.991 -0.620 7.291 -COB H621 H H 0.000 -0.792 0.473 7.945 -COB O63 O O 0.000 0.218 0.963 5.744 -COB C19 C C 0.000 -1.883 -0.201 2.297 -COB C1 C CT 0.000 -2.238 -1.426 1.530 -COB C20 C CH3 0.000 -1.211 -1.651 0.413 -COB H203 H H 0.000 -0.365 -2.156 0.804 -COB H202 H H 0.000 -1.645 -2.237 -0.356 -COB H201 H H 0.000 -0.909 -0.717 0.015 -COB N24 N N -1.000 -2.437 0.816 1.783 -COB CO CO CO 2.000 -3.777 0.555 0.616 -COB C1A C CH3 0.000 -5.073 1.162 1.842 -COB H1A3 H H 0.000 -5.963 0.620 1.686 -COB H1A2 H H 0.000 -4.713 1.001 2.819 -COB H1A1 H H 0.000 -5.236 2.190 1.677 -COB C16 C C 0.000 -2.010 1.989 2.209 -COB C15 C C 0.000 -2.078 3.059 1.400 -COB C53 C CH3 0.000 -1.619 4.406 1.905 -COB H533 H H 0.000 -2.181 5.172 1.435 -COB H532 H H 0.000 -1.761 4.459 2.954 -COB H531 H H 0.000 -0.591 4.538 1.682 -COB C14 C C 0.000 -2.554 2.947 0.083 -COB N23 N N 0.000 -3.303 1.984 -0.396 -COB C13 C CH1 0.000 -2.222 3.965 -1.010 -COB H13 H H 0.000 -2.699 4.934 -0.805 -COB C48 C CH2 0.000 -0.709 4.117 -1.143 -COB H481 H H 0.000 -0.281 3.184 -1.515 -COB H482 H H 0.000 -0.280 4.349 -0.166 -COB C49 C CH2 0.000 -0.394 5.250 -2.122 -COB H491 H H 0.000 -0.842 6.178 -1.760 -COB H492 H H 0.000 -0.806 5.007 -3.104 -COB C50 C C 0.000 1.099 5.420 -2.230 -COB N52 N NH2 0.000 1.613 6.367 -3.040 -COB H522 H H 0.000 0.999 6.967 -3.578 -COB H521 H H 0.000 2.616 6.485 -3.116 -COB O51 O O 0.000 1.839 4.705 -1.588 -COB C12 C CT 0.000 -2.810 3.317 -2.264 -COB C46 C CH3 0.000 -1.717 2.707 -3.131 -COB H463 H H 0.000 -1.088 3.476 -3.498 -COB H462 H H 0.000 -1.145 2.029 -2.553 -COB H461 H H 0.000 -2.158 2.193 -3.945 -COB C47 C CH3 0.000 -3.648 4.312 -3.055 -COB H473 H H 0.000 -3.020 5.070 -3.445 -COB H472 H H 0.000 -4.133 3.810 -3.852 -COB H471 H H 0.000 -4.374 4.747 -2.418 -COB C11 C C 0.000 -3.679 2.243 -1.665 -COB C10 C C1 0.000 -4.714 1.618 -2.307 -COB H10 H H 0.000 -5.019 1.941 -3.288 -COB C9 C C 0.000 -5.370 0.559 -1.680 -COB N22 N N 0.000 -5.051 -0.047 -0.553 -COB C8 C CH1 0.000 -6.656 -0.016 -2.254 -COB H8 H H 0.000 -7.419 0.766 -2.375 -COB C41 C CH2 0.000 -6.377 -0.718 -3.579 -COB H411 H H 0.000 -7.226 -1.353 -3.840 -COB H412 H H 0.000 -5.480 -1.334 -3.482 -COB C42 C CH2 0.000 -6.164 0.328 -4.675 -COB H421 H H 0.000 -5.236 0.870 -4.484 -COB H422 H H 0.000 -7.001 1.030 -4.675 -COB C43 C C 0.000 -6.081 -0.357 -6.015 -COB N45 N NH2 0.000 -5.894 0.371 -7.134 -COB H452 H H 0.000 -5.809 1.379 -7.080 -COB H451 H H 0.000 -5.838 -0.085 -8.037 -COB O44 O O 0.000 -6.182 -1.563 -6.086 -COB C7 C CT 0.000 -7.071 -1.029 -1.182 -COB C36 C CH3 0.000 -7.457 -2.361 -1.812 -COB H363 H H 0.000 -8.127 -2.191 -2.614 -COB H362 H H 0.000 -6.588 -2.845 -2.175 -COB H361 H H 0.000 -7.924 -2.973 -1.085 -COB C37 C CH2 0.000 -8.195 -0.483 -0.314 -COB H371 H H 0.000 -7.878 0.458 0.140 -COB H372 H H 0.000 -8.430 -1.204 0.472 -COB C38 C C 0.000 -9.417 -0.247 -1.163 -COB N40 N NH2 0.000 -10.515 0.319 -0.623 -COB H402 H H 0.000 -10.524 0.588 0.354 -COB H401 H H 0.000 -11.339 0.479 -1.190 -COB O39 O O 0.000 -9.414 -0.568 -2.333 -COB C6 C C 0.000 -5.785 -1.160 -0.389 -COB C5 C C 0.000 -5.495 -2.297 0.311 -COB C35 C CH3 0.000 -6.464 -3.432 0.439 -COB H353 H H 0.000 -6.225 -4.004 1.297 -COB H352 H H 0.000 -7.446 -3.048 0.532 -COB H351 H H 0.000 -6.404 -4.045 -0.422 -COB C4 C C 0.000 -4.215 -2.336 0.887 -COB N21 N N 0.000 -3.549 -1.201 0.953 -COB C3 C CH1 0.000 -3.416 -3.459 1.483 -COB H3 H H 0.000 -4.051 -4.119 2.091 -COB C30 C CH2 0.000 -2.704 -4.241 0.382 -COB H301 H H 0.000 -1.991 -4.935 0.832 -COB H302 H H 0.000 -2.172 -3.546 -0.271 -COB C31 C CH2 0.000 -3.734 -5.024 -0.435 -COB H311 H H 0.000 -4.446 -4.329 -0.884 -COB H312 H H 0.000 -4.267 -5.717 0.220 -COB C32 C C 0.000 -3.031 -5.797 -1.522 -COB N33 N NH2 0.000 -3.743 -6.564 -2.371 -COB H332 H H 0.000 -4.750 -6.624 -2.283 -COB H331 H H 0.000 -3.276 -7.085 -3.103 -COB O34 O O 0.000 -1.826 -5.728 -1.632 -COB C2 C CT 0.000 -2.384 -2.700 2.368 -COB C25 C CH3 0.000 -1.067 -3.455 2.460 -COB H253 H H 0.000 -1.190 -4.304 3.080 -COB H252 H H 0.000 -0.770 -3.764 1.492 -COB H251 H H 0.000 -0.326 -2.821 2.872 -COB C26 C CH2 0.000 -2.953 -2.392 3.744 -COB H261 H H 0.000 -3.722 -1.621 3.656 -COB H262 H H 0.000 -2.154 -2.034 4.396 -COB C27 C C 0.000 -3.558 -3.643 4.328 -COB O28 O O 0.000 -3.425 -4.705 3.757 -COB N29 N NH2 0.000 -4.246 -3.582 5.486 -COB H292 H H 0.000 -4.359 -2.698 5.967 -COB H291 H H 0.000 -4.655 -4.420 5.883 +COB CO CO CO CO 1.00 4.206 69.586 3.548 +COB N21 N21 N NRD5 0 4.782 70.379 5.172 +COB N22 N22 N NRD5 0 2.495 69.292 4.350 +COB N23 N23 N NRD5 0 3.773 68.517 2.023 +COB N24 N24 N NRD5 0 5.957 70.099 2.984 +COB C1 C1 C CT 0 6.244 70.331 5.396 +COB C20 C20 C CH3 0 6.406 68.965 6.081 +COB C2 C2 C CT 0 6.415 71.689 6.167 +COB C25 C25 C CH3 0 7.649 71.745 7.106 +COB C26 C26 C CH2 0 6.544 72.881 5.140 +COB C27 C27 C C 0 6.573 74.315 5.659 +COB O28 O28 O O 0 5.512 74.946 5.750 +COB N29 N29 N NH2 0 7.737 74.890 5.958 +COB C3 C3 C CH1 0 5.032 71.828 6.931 +COB C30 C30 C CH2 0 4.825 71.328 8.398 +COB C31 C31 C CH2 0 4.872 72.382 9.518 +COB C32 C32 C C 0 5.642 71.957 10.754 +COB O34 O34 O O 0 5.075 71.288 11.626 +COB N33 N33 N NH2 0 6.914 72.320 10.867 +COB C4 C4 C CR5 0 4.075 71.092 6.001 +COB C5 C5 C C 0 2.685 71.101 5.903 +COB C35 C35 C CH3 0 1.923 72.400 6.144 +COB C6 C6 C CR5 0 2.013 69.959 5.448 +COB C7 C7 C CT 0 0.765 69.242 6.008 +COB C36 C36 C CH3 0 0.868 69.129 7.546 +COB C37 C37 C CH2 0 -0.561 69.995 5.608 +COB C38 C38 C C 0 -1.921 69.376 5.902 +COB O39 O39 O O 0 -2.404 69.486 7.035 +COB N40 N40 N NH2 0 -2.580 68.749 4.928 +COB C8 C8 C CH1 0 0.812 67.875 5.227 +COB C41 C41 C CH2 0 1.416 66.598 5.880 +COB C42 C42 C CH2 0 0.912 65.262 5.315 +COB C43 C43 C C 0 1.351 64.055 6.123 +COB O44 O44 O O 0 2.443 63.526 5.885 +COB N45 N45 N NH2 0 0.542 63.597 7.071 +COB C9 C9 C CR5 0 1.656 68.293 4.032 +COB C10 C10 C C1 0 1.633 67.716 2.772 +COB C11 C11 C CR5 0 2.635 67.800 1.793 +COB C12 C12 C CT 0 2.603 67.186 0.391 +COB C46 C46 C CH3 0 1.774 68.091 -0.546 +COB C47 C47 C CH3 0 1.965 65.774 0.382 +COB C13 C13 C CH1 0 4.125 67.251 0.054 +COB C48 C48 C CH2 0 5.089 66.041 0.215 +COB C49 C49 C CH2 0 5.559 65.358 -1.080 +COB C50 C50 C C 0 5.656 63.846 -1.003 +COB O51 O51 O O 0 6.723 63.318 -0.673 +COB N52 N52 N NH2 0 4.578 63.130 -1.301 +COB C14 C14 C CR5 0 4.603 68.401 0.948 +COB C15 C15 C C 0 5.673 69.281 0.753 +COB C53 C53 C CH3 0 5.830 69.944 -0.613 +COB C16 C16 C CR5 0 6.501 69.697 1.823 +COB C17 C17 C CT 0 8.033 69.856 1.901 +COB C54 C54 C CH3 0 8.390 71.273 1.367 +COB C55 C55 C CH2 0 8.883 68.809 1.113 +COB C56 C56 C CH2 0 8.685 67.313 1.416 +COB C57 C57 C C 0 9.459 66.359 0.529 +COB O58 O58 O O 0 9.234 66.335 -0.692 +COB N59 N59 N NH1 0 10.333 65.518 1.120 +COB C18 C18 C CH1 0 8.161 69.727 3.465 +COB C60 C60 C CH2 0 9.398 70.373 4.126 +COB C61 C61 C C 0 9.998 69.645 5.323 +COB O63 O63 O O 0 9.845 68.428 5.491 +COB N62 N62 N NH2 0 10.742 70.367 6.160 +COB C19 C19 C CR5 0 6.791 70.106 3.969 +COB C1P C1P C CH2 0 11.004 64.391 0.484 +COB C2P C2P C CH1 0 10.176 63.110 0.497 +COB C3P C3P C CH3 0 10.670 62.037 -0.449 +COB O3 O3 O O2 0 10.188 62.566 1.847 +COB O4 O4 O O 0 8.607 64.224 2.918 +COB O5 O5 O OP -1 9.372 62.126 4.155 +COB P P P P 0 8.993 62.784 2.871 +COB O2 O2 O O2 0 7.811 61.969 2.140 +COB C3R C3R C CH1 0 7.764 60.543 2.096 +COB C2R C2R C CH1 0 6.656 59.941 2.983 +COB O7R O7R O OH1 0 6.388 60.760 4.107 +COB C1R C1R C CH1 0 5.463 59.804 2.039 +COB O6R O6R O O2 0 5.975 59.851 0.706 +COB C4R C4R C CH1 0 7.394 60.114 0.670 +COB C5R C5R C CH2 0 8.107 58.901 0.106 +COB O8R O8R O OH1 0 7.687 58.634 -1.222 +COB N1B N1B N NR5 0 4.411 60.810 2.166 +COB C8B C8B C CR56 0 3.109 60.612 2.600 +COB C2B C2B C CR15 0 4.512 62.128 1.864 +COB N3B N3B N NRD5 0 3.405 62.800 2.071 +COB C9B C9B C CR56 0 2.486 61.863 2.539 +COB C4B C4B C CR16 0 1.153 62.006 2.917 +COB C5B C5B C CR6 0 0.439 60.903 3.348 +COB C5M C5M C CH3 0 -1.011 61.093 3.756 +COB C6B C6B C CR6 0 1.077 59.625 3.416 +COB C6M C6M C CH3 0 0.336 58.393 3.887 +COB C7B C7B C CR16 0 2.408 59.493 3.038 +COB C1A C1A C CH3 -1 3.538 71.242 2.668 +COB H201 H201 H H 0 7.325 68.812 6.280 +COB H202 H202 H H 0 6.090 68.272 5.502 +COB H203 H203 H H 0 5.906 68.943 6.890 +COB H251 H251 H H 0 7.591 72.532 7.678 +COB H252 H252 H H 0 8.464 71.800 6.580 +COB H253 H253 H H 0 7.686 70.951 7.666 +COB H261 H261 H H 0 5.797 72.817 4.493 +COB H262 H262 H H 0 7.375 72.747 4.620 +COB H291 H291 H H 0 7.755 75.726 6.254 +COB H292 H292 H H 0 8.500 74.441 5.871 +COB H3 H3 H H 0 4.760 72.770 6.899 +COB H301 H301 H H 0 5.497 70.636 8.593 +COB H302 H302 H H 0 3.946 70.887 8.452 +COB H311 H311 H H 0 3.963 72.588 9.780 +COB H312 H312 H H 0 5.267 73.197 9.174 +COB H331 H331 H H 0 7.372 72.077 11.588 +COB H332 H332 H H 0 7.325 72.800 10.240 +COB H351 H351 H H 0 2.524 73.158 6.066 +COB H352 H352 H H 0 1.535 72.386 7.033 +COB H353 H353 H H 0 1.216 72.485 5.485 +COB H361 H361 H H 0 0.765 70.014 7.948 +COB H362 H362 H H 0 1.742 68.771 7.793 +COB H363 H363 H H 0 0.166 68.538 7.883 +COB H371 H371 H H 0 -0.519 70.175 4.655 +COB H372 H372 H H 0 -0.550 70.859 6.046 +COB H401 H401 H H 0 -3.377 68.394 5.091 +COB H402 H402 H H 0 -2.228 68.676 4.115 +COB H8 H8 H H 0 -0.083 67.646 4.866 +COB H411 H411 H H 0 1.221 66.600 6.840 +COB H412 H412 H H 0 2.397 66.625 5.782 +COB H421 H421 H H 0 1.238 65.164 4.408 +COB H422 H422 H H 0 -0.056 65.278 5.281 +COB H451 H451 H H 0 0.790 62.890 7.547 +COB H452 H452 H H 0 -0.244 63.977 7.244 +COB H10 H10 H H 0 0.885 67.173 2.587 +COB H461 H461 H H 0 1.818 67.750 -1.463 +COB H462 H462 H H 0 2.130 69.001 -0.524 +COB H463 H463 H H 0 0.842 68.108 -0.252 +COB H471 H471 H H 0 0.999 65.842 0.522 +COB H472 H472 H H 0 2.348 65.238 1.101 +COB H473 H473 H H 0 2.139 65.337 -0.475 +COB H13 H13 H H 0 4.224 67.585 -0.876 +COB H481 H481 H H 0 4.665 65.365 0.787 +COB H482 H482 H H 0 5.882 66.345 0.691 +COB H491 H491 H H 0 6.432 65.708 -1.310 +COB H492 H492 H H 0 4.955 65.587 -1.802 +COB H521 H521 H H 0 4.622 62.244 -1.262 +COB H522 H522 H H 0 3.811 63.513 -1.539 +COB H531 H531 H H 0 5.027 69.815 -1.142 +COB H532 H532 H H 0 6.587 69.551 -1.076 +COB H533 H533 H H 0 5.983 70.894 -0.495 +COB H541 H541 H H 0 8.145 71.345 0.429 +COB H542 H542 H H 0 9.350 71.435 1.452 +COB H543 H543 H H 0 7.903 71.949 1.877 +COB H551 H551 H H 0 9.828 69.013 1.262 +COB H552 H552 H H 0 8.712 68.936 0.157 +COB H561 H561 H H 0 7.749 67.108 1.340 +COB H562 H562 H H 0 8.935 67.144 2.334 +COB H59 H59 H H 0 10.494 65.645 1.971 +COB H18 H18 H H 0 8.198 68.775 3.706 +COB H601 H601 H H 0 9.165 71.281 4.403 +COB H602 H602 H H 0 10.110 70.455 3.460 +COB H621 H621 H H 0 11.119 69.979 6.864 +COB H622 H622 H H 0 10.861 71.239 6.028 +COB H1P1 H1P1 H H 0 11.853 64.224 0.956 +COB H1P2 H1P2 H H 0 11.218 64.634 -0.448 +COB H2P H2P H H 0 9.249 63.365 0.244 +COB H3P1 H3P1 H H 0 10.097 61.256 -0.381 +COB H3P2 H3P2 H H 0 11.581 61.790 -0.216 +COB H3P3 H3P3 H H 0 10.650 62.372 -1.362 +COB H3R H3R H H 0 8.633 60.163 2.369 +COB H2R H2R H H 0 6.949 59.041 3.277 +COB HOR7 HOR7 H H 0 5.885 60.362 4.651 +COB H1R H1R H H 0 5.063 58.903 2.170 +COB H4R H4R H H 0 7.556 60.875 0.058 +COB H5R1 H5R1 H H 0 7.918 58.120 0.667 +COB H5R2 H5R2 H H 0 9.075 59.057 0.113 +COB HOR8 HOR8 H H 0 8.102 57.956 -1.511 +COB H2B H2B H H 0 5.307 62.510 1.546 +COB H4B H4B H H 0 0.736 62.852 2.872 +COB HM51 HM51 H H 0 -1.582 60.504 3.235 +COB HM52 HM52 H H 0 -1.286 62.013 3.598 +COB HM53 HM53 H H 0 -1.115 60.894 4.702 +COB HM61 HM61 H H 0 0.907 57.609 3.812 +COB HM62 HM62 H H 0 -0.454 58.252 3.339 +COB HM63 HM63 H H 0 0.073 58.502 4.817 +COB H7B H7B H H 0 2.832 58.640 3.080 +COB H1A1 H1A1 H H 0 2.594 71.246 2.693 +COB H1A2 H1A2 H H 0 3.828 71.282 1.770 +COB H1A3 H1A3 H H 0 3.867 71.994 3.137 loop_ _chem_comp_tree.comp_id @@ -208,401 +210,588 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -COB O5 n/a P START -COB P O5 O3 . -COB O4 P . . -COB O2 P C3R . -COB C3R O2 C4R . -COB H3R C3R . . -COB C4R C3R O6R . -COB H4R C4R . . -COB C5R C4R O8R . -COB H5R1 C5R . . -COB H5R2 C5R . . -COB O8R C5R HOR8 . -COB HOR8 O8R . . -COB O6R C4R C1R . -COB C1R O6R C2R . -COB H1R C1R . . -COB N1B C1R C2B . -COB C2B N1B N3B . -COB H2B C2B . . -COB N3B C2B C9B . -COB C9B N3B C4B . -COB C4B C9B C5B . -COB H4B C4B . . -COB C5B C4B C6B . -COB C5M C5B HM51 . -COB HM53 C5M . . -COB HM52 C5M . . -COB HM51 C5M . . -COB C6B C5B C7B . -COB C6M C6B HM61 . -COB HM63 C6M . . -COB HM62 C6M . . -COB HM61 C6M . . -COB C7B C6B C8B . -COB H7B C7B . . -COB C8B C7B . . -COB C2R C1R O7R . -COB H2R C2R . . -COB O7R C2R HOR7 . -COB HOR7 O7R . . -COB O3 P C2P . -COB C2P O3 C1P . -COB H2P C2P . . -COB C3P C2P H3P1 . -COB H3P3 C3P . . -COB H3P2 C3P . . -COB H3P1 C3P . . -COB C1P C2P N59 . -COB H1P1 C1P . . -COB H1P2 C1P . . -COB N59 C1P C57 . -COB H59 N59 . . -COB C57 N59 C56 . -COB O58 C57 . . -COB C56 C57 C55 . -COB H561 C56 . . -COB H562 C56 . . -COB C55 C56 C17 . -COB H551 C55 . . -COB H552 C55 . . -COB C17 C55 C16 . -COB C54 C17 H541 . -COB H543 C54 . . -COB H542 C54 . . -COB H541 C54 . . -COB C18 C17 C19 . -COB H18 C18 . . -COB C60 C18 C61 . -COB H601 C60 . . -COB H602 C60 . . -COB C61 C60 O63 . -COB N62 C61 H621 . -COB H622 N62 . . -COB H621 N62 . . -COB O63 C61 . . -COB C19 C18 N24 . -COB C1 C19 C20 . -COB C20 C1 H201 . -COB H203 C20 . . -COB H202 C20 . . -COB H201 C20 . . -COB N24 C19 CO . -COB CO N24 C1A . -COB C1A CO H1A1 . -COB H1A3 C1A . . -COB H1A2 C1A . . -COB H1A1 C1A . . -COB C16 C17 C15 . -COB C15 C16 C14 . -COB C53 C15 H531 . -COB H533 C53 . . -COB H532 C53 . . -COB H531 C53 . . -COB C14 C15 C13 . -COB N23 C14 . . -COB C13 C14 C12 . -COB H13 C13 . . -COB C48 C13 C49 . -COB H481 C48 . . -COB H482 C48 . . -COB C49 C48 C50 . -COB H491 C49 . . -COB H492 C49 . . -COB C50 C49 O51 . -COB N52 C50 H521 . -COB H522 N52 . . -COB H521 N52 . . -COB O51 C50 . . -COB C12 C13 C11 . -COB C46 C12 H461 . -COB H463 C46 . . -COB H462 C46 . . -COB H461 C46 . . -COB C47 C12 H471 . -COB H473 C47 . . -COB H472 C47 . . -COB H471 C47 . . -COB C11 C12 C10 . -COB C10 C11 C9 . -COB H10 C10 . . -COB C9 C10 C8 . -COB N22 C9 . . -COB C8 C9 C7 . -COB H8 C8 . . -COB C41 C8 C42 . -COB H411 C41 . . -COB H412 C41 . . -COB C42 C41 C43 . -COB H421 C42 . . -COB H422 C42 . . -COB C43 C42 O44 . -COB N45 C43 H451 . -COB H452 N45 . . -COB H451 N45 . . -COB O44 C43 . . -COB C7 C8 C6 . -COB C36 C7 H361 . -COB H363 C36 . . -COB H362 C36 . . -COB H361 C36 . . -COB C37 C7 C38 . -COB H371 C37 . . -COB H372 C37 . . -COB C38 C37 O39 . -COB N40 C38 H401 . -COB H402 N40 . . -COB H401 N40 . . -COB O39 C38 . . -COB C6 C7 C5 . -COB C5 C6 C4 . -COB C35 C5 H351 . -COB H353 C35 . . -COB H352 C35 . . -COB H351 C35 . . -COB C4 C5 C3 . -COB N21 C4 . . -COB C3 C4 C2 . -COB H3 C3 . . -COB C30 C3 C31 . -COB H301 C30 . . -COB H302 C30 . . -COB C31 C30 C32 . -COB H311 C31 . . -COB H312 C31 . . -COB C32 C31 O34 . -COB N33 C32 H331 . -COB H332 N33 . . -COB H331 N33 . . -COB O34 C32 . . -COB C2 C3 C26 . -COB C25 C2 H251 . -COB H253 C25 . . -COB H252 C25 . . -COB H251 C25 . . -COB C26 C2 C27 . -COB H261 C26 . . -COB H262 C26 . . -COB C27 C26 N29 . -COB O28 C27 . . -COB N29 C27 H291 . -COB H292 N29 . . -COB H291 N29 . END -COB CO N21 . ADD -COB CO N22 . ADD -COB CO N23 . ADD -COB N21 C1 . ADD -COB N22 C6 . ADD -COB N23 C11 . ADD -COB N24 C16 . ADD -COB C1 C2 . ADD -COB C3R C2R . ADD -COB N1B C8B . ADD -COB C8B C9B . ADD +COB O5 n/a P START +COB P O5 O3 . +COB O4 P . . +COB O2 P C3R . +COB C3R O2 C4R . +COB H3R C3R . . +COB C4R C3R O6R . +COB H4R C4R . . +COB C5R C4R O8R . +COB H5R1 C5R . . +COB H5R2 C5R . . +COB O8R C5R HOR8 . +COB HOR8 O8R . . +COB O6R C4R C1R . +COB C1R O6R C2R . +COB H1R C1R . . +COB N1B C1R C2B . +COB C2B N1B N3B . +COB H2B C2B . . +COB N3B C2B C9B . +COB C9B N3B C4B . +COB C4B C9B C5B . +COB H4B C4B . . +COB C5B C4B C6B . +COB C5M C5B HM51 . +COB HM53 C5M . . +COB HM52 C5M . . +COB HM51 C5M . . +COB C6B C5B C7B . +COB C6M C6B HM61 . +COB HM63 C6M . . +COB HM62 C6M . . +COB HM61 C6M . . +COB C7B C6B C8B . +COB H7B C7B . . +COB C8B C7B . . +COB C2R C1R O7R . +COB H2R C2R . . +COB O7R C2R HOR7 . +COB HOR7 O7R . . +COB O3 P C2P . +COB C2P O3 C1P . +COB H2P C2P . . +COB C3P C2P H3P1 . +COB H3P3 C3P . . +COB H3P2 C3P . . +COB H3P1 C3P . . +COB C1P C2P N59 . +COB H1P1 C1P . . +COB H1P2 C1P . . +COB N59 C1P C57 . +COB H59 N59 . . +COB C57 N59 C56 . +COB O58 C57 . . +COB C56 C57 C55 . +COB H561 C56 . . +COB H562 C56 . . +COB C55 C56 C17 . +COB H551 C55 . . +COB H552 C55 . . +COB C17 C55 C16 . +COB C54 C17 H541 . +COB H543 C54 . . +COB H542 C54 . . +COB H541 C54 . . +COB C18 C17 C19 . +COB H18 C18 . . +COB C60 C18 C61 . +COB H601 C60 . . +COB H602 C60 . . +COB C61 C60 O63 . +COB N62 C61 H621 . +COB H622 N62 . . +COB H621 N62 . . +COB O63 C61 . . +COB C19 C18 N24 . +COB C1 C19 C20 . +COB C20 C1 H201 . +COB H203 C20 . . +COB H202 C20 . . +COB H201 C20 . . +COB N24 C19 CO . +COB CO N24 C1A . +COB C1A CO H1A1 . +COB H1A3 C1A . . +COB H1A2 C1A . . +COB H1A1 C1A . . +COB C16 C17 C15 . +COB C15 C16 C14 . +COB C53 C15 H531 . +COB H533 C53 . . +COB H532 C53 . . +COB H531 C53 . . +COB C14 C15 C13 . +COB N23 C14 . . +COB C13 C14 C12 . +COB H13 C13 . . +COB C48 C13 C49 . +COB H481 C48 . . +COB H482 C48 . . +COB C49 C48 C50 . +COB H491 C49 . . +COB H492 C49 . . +COB C50 C49 O51 . +COB N52 C50 H521 . +COB H522 N52 . . +COB H521 N52 . . +COB O51 C50 . . +COB C12 C13 C11 . +COB C46 C12 H461 . +COB H463 C46 . . +COB H462 C46 . . +COB H461 C46 . . +COB C47 C12 H471 . +COB H473 C47 . . +COB H472 C47 . . +COB H471 C47 . . +COB C11 C12 C10 . +COB C10 C11 C9 . +COB H10 C10 . . +COB C9 C10 C8 . +COB N22 C9 . . +COB C8 C9 C7 . +COB H8 C8 . . +COB C41 C8 C42 . +COB H411 C41 . . +COB H412 C41 . . +COB C42 C41 C43 . +COB H421 C42 . . +COB H422 C42 . . +COB C43 C42 O44 . +COB N45 C43 H451 . +COB H452 N45 . . +COB H451 N45 . . +COB O44 C43 . . +COB C7 C8 C6 . +COB C36 C7 H361 . +COB H363 C36 . . +COB H362 C36 . . +COB H361 C36 . . +COB C37 C7 C38 . +COB H371 C37 . . +COB H372 C37 . . +COB C38 C37 O39 . +COB N40 C38 H401 . +COB H402 N40 . . +COB H401 N40 . . +COB O39 C38 . . +COB C6 C7 C5 . +COB C5 C6 C4 . +COB C35 C5 H351 . +COB H353 C35 . . +COB H352 C35 . . +COB H351 C35 . . +COB C4 C5 C3 . +COB N21 C4 . . +COB C3 C4 C2 . +COB H3 C3 . . +COB C30 C3 C31 . +COB H301 C30 . . +COB H302 C30 . . +COB C31 C30 C32 . +COB H311 C31 . . +COB H312 C31 . . +COB C32 C31 O34 . +COB N33 C32 H331 . +COB H332 N33 . . +COB H331 N33 . . +COB O34 C32 . . +COB C2 C3 C26 . +COB C25 C2 H251 . +COB H253 C25 . . +COB H252 C25 . . +COB H251 C25 . . +COB C26 C2 C27 . +COB H261 C26 . . +COB H262 C26 . . +COB C27 C26 N29 . +COB O28 C27 . . +COB N29 C27 H291 . +COB H292 N29 . . +COB H291 N29 . END +COB CO N21 . ADD +COB CO N22 . ADD +COB CO N23 . ADD +COB N21 C1 . ADD +COB N22 C6 . ADD +COB N23 C11 . ADD +COB N24 C16 . ADD +COB C1 C2 . ADD +COB C3R C2R . ADD +COB N1B C8B . ADD +COB C8B C9B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +COB N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|H<1>,1|N<2>,4|C<4>} +COB N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +COB N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +COB N24 N[5](C[5]C[5]2)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +COB C1 C[5](C[5]C[5]N[5])(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +COB C20 C(C[5]C[5]2N[5])(H)3 +COB C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|N<2>} +COB C25 C(C[5]C[5]2C)(H)3 +COB C26 C(C[5]C[5]2C)(CNO)(H)2 +COB C27 C(CC[5]HH)(NHH)(O) +COB O28 O(CCN) +COB N29 N(CCO)(H)2 +COB C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>} +COB C30 C(C[5]C[5]2H)(CCHH)(H)2 +COB C31 C(CC[5]HH)(CNO)(H)2 +COB C32 C(CCHH)(NHH)(O) +COB O34 O(CCN) +COB N33 N(CCO)(H)2 +COB C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,3|C<4>} +COB C5 C(C[5]C[5]N[5])2(CH3) +COB C35 C(CC[5]2)(H)3 +COB C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +COB C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +COB C36 C(C[5]C[5]2C)(H)3 +COB C37 C(C[5]C[5]2C)(CNO)(H)2 +COB C38 C(CC[5]HH)(NHH)(O) +COB O39 O(CCN) +COB N40 N(CCO)(H)2 +COB C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +COB C41 C(C[5]C[5]2H)(CCHH)(H)2 +COB C42 C(CC[5]HH)(CNO)(H)2 +COB C43 C(CCHH)(NHH)(O) +COB O44 O(CCN) +COB N45 N(CCO)(H)2 +COB C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +COB C10 C(C[5]C[5]N[5])2(H) +COB C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +COB C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +COB C46 C(C[5]C[5]2C)(H)3 +COB C47 C(C[5]C[5]2C)(H)3 +COB C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +COB C48 C(C[5]C[5]2H)(CCHH)(H)2 +COB C49 C(CC[5]HH)(CNO)(H)2 +COB C50 C(CCHH)(NHH)(O) +COB O51 O(CCN) +COB N52 N(CCO)(H)2 +COB C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +COB C15 C(C[5]C[5]N[5])2(CH3) +COB C53 C(CC[5]2)(H)3 +COB C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|H<1>,2|C<4>} +COB C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>} +COB C54 C(C[5]C[5]2C)(H)3 +COB C55 C(C[5]C[5]2C)(CCHH)(H)2 +COB C56 C(CC[5]HH)(CNO)(H)2 +COB C57 C(CCHH)(NCH)(O) +COB O58 O(CCN) +COB N59 N(CCHH)(CCO)(H) +COB C18 C[5](C[5]C[5]N[5])(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +COB C60 C(C[5]C[5]2H)(CNO)(H)2 +COB C61 C(CC[5]HH)(NHH)(O) +COB O63 O(CCN) +COB N62 N(CCO)(H)2 +COB C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5]){2|C<3>,5|C<4>} +COB C1P C(CCHO)(NCH)(H)2 +COB C2P C(CHHN)(CH3)(OP)(H) +COB C3P C(CCHO)(H)3 +COB O3 O(CCCH)(PO3) +COB O4 O(PO3) +COB O5 O(PO3) +COB P P(OC[5])(OC)(O)2 +COB O2 O(C[5]C[5]2H)(PO3) +COB C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +COB C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +COB O7R O(C[5]C[5]2H)(H) +COB C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +COB O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +COB C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +COB C5R C(C[5]C[5]O[5]H)(OH)(H)2 +COB O8R O(CC[5]HH)(H) +COB N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +COB C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +COB C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +COB N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +COB C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +COB C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +COB C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +COB C5M C(C[6a]C[6a]2)(H)3 +COB C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +COB C6M C(C[6a]C[6a]2)(H)3 +COB C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +COB C1A C(H)3 +COB H201 H(CC[5]HH) +COB H202 H(CC[5]HH) +COB H203 H(CC[5]HH) +COB H251 H(CC[5]HH) +COB H252 H(CC[5]HH) +COB H253 H(CC[5]HH) +COB H261 H(CC[5]CH) +COB H262 H(CC[5]CH) +COB H291 H(NCH) +COB H292 H(NCH) +COB H3 H(C[5]C[5]2C) +COB H301 H(CC[5]CH) +COB H302 H(CC[5]CH) +COB H311 H(CCCH) +COB H312 H(CCCH) +COB H331 H(NCH) +COB H332 H(NCH) +COB H351 H(CCHH) +COB H352 H(CCHH) +COB H353 H(CCHH) +COB H361 H(CC[5]HH) +COB H362 H(CC[5]HH) +COB H363 H(CC[5]HH) +COB H371 H(CC[5]CH) +COB H372 H(CC[5]CH) +COB H401 H(NCH) +COB H402 H(NCH) +COB H8 H(C[5]C[5]2C) +COB H411 H(CC[5]CH) +COB H412 H(CC[5]CH) +COB H421 H(CCCH) +COB H422 H(CCCH) +COB H451 H(NCH) +COB H452 H(NCH) +COB H10 H(CC[5]2) +COB H461 H(CC[5]HH) +COB H462 H(CC[5]HH) +COB H463 H(CC[5]HH) +COB H471 H(CC[5]HH) +COB H472 H(CC[5]HH) +COB H473 H(CC[5]HH) +COB H13 H(C[5]C[5]2C) +COB H481 H(CC[5]CH) +COB H482 H(CC[5]CH) +COB H491 H(CCCH) +COB H492 H(CCCH) +COB H521 H(NCH) +COB H522 H(NCH) +COB H531 H(CCHH) +COB H532 H(CCHH) +COB H533 H(CCHH) +COB H541 H(CC[5]HH) +COB H542 H(CC[5]HH) +COB H543 H(CC[5]HH) +COB H551 H(CC[5]CH) +COB H552 H(CC[5]CH) +COB H561 H(CCCH) +COB H562 H(CCCH) +COB H59 H(NCC) +COB H18 H(C[5]C[5]2C) +COB H601 H(CC[5]CH) +COB H602 H(CC[5]CH) +COB H621 H(NCH) +COB H622 H(NCH) +COB H1P1 H(CCHN) +COB H1P2 H(CCHN) +COB H2P H(CCCO) +COB H3P1 H(CCHH) +COB H3P2 H(CCHH) +COB H3P3 H(CCHH) +COB H3R H(C[5]C[5]2O) +COB H2R H(C[5]C[5]2O) +COB HOR7 H(OC[5]) +COB H1R H(C[5]N[5a]C[5]O[5]) +COB H4R H(C[5]C[5]O[5]C) +COB H5R1 H(CC[5]HO) +COB H5R2 H(CC[5]HO) +COB HOR8 H(OC) +COB H2B H(C[5a]N[5a]2) +COB H4B H(C[6a]C[5a,6a]C[6a]) +COB HM51 H(CC[6a]HH) +COB HM52 H(CC[6a]HH) +COB HM53 H(CC[6a]HH) +COB HM61 H(CC[6a]HH) +COB HM62 H(CC[6a]HH) +COB HM63 H(CC[6a]HH) +COB H7B H(C[6a]C[5a,6a]C[6a]) +COB H1A1 H(CHH) +COB H1A2 H(CHH) +COB H1A3 H(CHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COB CO N21 single 1.810 0.020 1.810 0.020 -COB CO N22 single 1.810 0.020 1.810 0.020 -COB CO N23 single 1.810 0.020 1.810 0.020 -COB CO N24 single 1.810 0.020 1.810 0.020 -COB C1A CO single 1.980 0.020 1.980 0.020 -COB N21 C1 single 1.455 0.020 1.455 0.020 -COB N21 C4 double 1.260 0.020 1.260 0.020 -COB N22 C6 single 1.330 0.020 1.330 0.020 -COB N22 C9 double 1.260 0.020 1.260 0.020 -COB N23 C11 single 1.330 0.020 1.330 0.020 -COB N23 C14 double 1.260 0.020 1.260 0.020 -COB N24 C16 single 1.330 0.020 1.330 0.020 -COB N24 C19 double 1.260 0.020 1.260 0.020 -COB C20 C1 single 1.524 0.020 1.524 0.020 -COB C1 C2 single 1.524 0.020 1.524 0.020 -COB C1 C19 single 1.507 0.020 1.507 0.020 -COB H201 C20 single 1.089 0.010 0.989 0.005 -COB H202 C20 single 1.089 0.010 0.989 0.005 -COB H203 C20 single 1.089 0.010 0.989 0.005 -COB C25 C2 single 1.524 0.020 1.524 0.020 -COB C26 C2 single 1.524 0.020 1.524 0.020 -COB C2 C3 single 1.524 0.020 1.524 0.020 -COB H251 C25 single 1.089 0.010 0.989 0.005 -COB H252 C25 single 1.089 0.010 0.989 0.005 -COB H253 C25 single 1.089 0.010 0.989 0.005 -COB C27 C26 single 1.510 0.020 1.510 0.020 -COB H261 C26 single 1.089 0.010 0.989 0.005 -COB H262 C26 single 1.089 0.010 0.989 0.005 -COB O28 C27 double 1.220 0.020 1.220 0.020 -COB N29 C27 single 1.332 0.020 1.332 0.020 -COB H291 N29 single 1.016 0.010 0.899 0.007 -COB H292 N29 single 1.016 0.010 0.899 0.007 -COB C30 C3 single 1.524 0.020 1.524 0.020 -COB C3 C4 single 1.500 0.020 1.500 0.020 -COB H3 C3 single 1.089 0.010 0.989 0.005 -COB C31 C30 single 1.524 0.020 1.524 0.020 -COB H301 C30 single 1.089 0.010 0.989 0.005 -COB H302 C30 single 1.089 0.010 0.989 0.005 -COB C32 C31 single 1.510 0.020 1.510 0.020 -COB H311 C31 single 1.089 0.010 0.989 0.005 -COB H312 C31 single 1.089 0.010 0.989 0.005 -COB O34 C32 double 1.220 0.020 1.220 0.020 -COB N33 C32 single 1.332 0.020 1.332 0.020 -COB H331 N33 single 1.016 0.010 0.899 0.007 -COB H332 N33 single 1.016 0.010 0.899 0.007 -COB C4 C5 single 1.460 0.020 1.460 0.020 -COB C35 C5 single 1.500 0.020 1.500 0.020 -COB C5 C6 double 1.330 0.020 1.330 0.020 -COB H351 C35 single 1.089 0.010 0.989 0.005 -COB H352 C35 single 1.089 0.010 0.989 0.005 -COB H353 C35 single 1.089 0.010 0.989 0.005 -COB C6 C7 single 1.507 0.020 1.507 0.020 -COB C36 C7 single 1.524 0.020 1.524 0.020 -COB C37 C7 single 1.524 0.020 1.524 0.020 -COB C7 C8 single 1.524 0.020 1.524 0.020 -COB H361 C36 single 1.089 0.010 0.989 0.005 -COB H362 C36 single 1.089 0.010 0.989 0.005 -COB H363 C36 single 1.089 0.010 0.989 0.005 -COB C38 C37 single 1.510 0.020 1.510 0.020 -COB H371 C37 single 1.089 0.010 0.989 0.005 -COB H372 C37 single 1.089 0.010 0.989 0.005 -COB O39 C38 double 1.220 0.020 1.220 0.020 -COB N40 C38 single 1.332 0.020 1.332 0.020 -COB H401 N40 single 1.016 0.010 0.899 0.007 -COB H402 N40 single 1.016 0.010 0.899 0.007 -COB C41 C8 single 1.524 0.020 1.524 0.020 -COB C8 C9 single 1.500 0.020 1.500 0.020 -COB H8 C8 single 1.089 0.010 0.989 0.005 -COB C42 C41 single 1.524 0.020 1.524 0.020 -COB H411 C41 single 1.089 0.010 0.989 0.005 -COB H412 C41 single 1.089 0.010 0.989 0.005 -COB C43 C42 single 1.510 0.020 1.510 0.020 -COB H421 C42 single 1.089 0.010 0.989 0.005 -COB H422 C42 single 1.089 0.010 0.989 0.005 -COB O44 C43 double 1.220 0.020 1.220 0.020 -COB N45 C43 single 1.332 0.020 1.332 0.020 -COB H451 N45 single 1.016 0.010 0.899 0.007 -COB H452 N45 single 1.016 0.010 0.899 0.007 -COB C9 C10 single 1.475 0.020 1.475 0.020 -COB C10 C11 double 1.340 0.020 1.340 0.020 -COB H10 C10 single 1.082 0.013 0.975 0.010 -COB C11 C12 single 1.507 0.020 1.507 0.020 -COB C46 C12 single 1.524 0.020 1.524 0.020 -COB C47 C12 single 1.524 0.020 1.524 0.020 -COB C12 C13 single 1.524 0.020 1.524 0.020 -COB H461 C46 single 1.089 0.010 0.989 0.005 -COB H462 C46 single 1.089 0.010 0.989 0.005 -COB H463 C46 single 1.089 0.010 0.989 0.005 -COB H471 C47 single 1.089 0.010 0.989 0.005 -COB H472 C47 single 1.089 0.010 0.989 0.005 -COB H473 C47 single 1.089 0.010 0.989 0.005 -COB C48 C13 single 1.524 0.020 1.524 0.020 -COB C13 C14 single 1.500 0.020 1.500 0.020 -COB H13 C13 single 1.089 0.010 0.989 0.005 -COB C49 C48 single 1.524 0.020 1.524 0.020 -COB H481 C48 single 1.089 0.010 0.989 0.005 -COB H482 C48 single 1.089 0.010 0.989 0.005 -COB C50 C49 single 1.510 0.020 1.510 0.020 -COB H491 C49 single 1.089 0.010 0.989 0.005 -COB H492 C49 single 1.089 0.010 0.989 0.005 -COB O51 C50 double 1.220 0.020 1.220 0.020 -COB N52 C50 single 1.332 0.020 1.332 0.020 -COB H521 N52 single 1.016 0.010 0.899 0.007 -COB H522 N52 single 1.016 0.010 0.899 0.007 -COB C14 C15 single 1.460 0.020 1.460 0.020 -COB C53 C15 single 1.500 0.020 1.500 0.020 -COB C15 C16 double 1.330 0.020 1.330 0.020 -COB H531 C53 single 1.089 0.010 0.989 0.005 -COB H532 C53 single 1.089 0.010 0.989 0.005 -COB H533 C53 single 1.089 0.010 0.989 0.005 -COB C16 C17 single 1.507 0.020 1.507 0.020 -COB C54 C17 single 1.524 0.020 1.524 0.020 -COB C17 C55 single 1.524 0.020 1.524 0.020 -COB C18 C17 single 1.524 0.020 1.524 0.020 -COB H541 C54 single 1.089 0.010 0.989 0.005 -COB H542 C54 single 1.089 0.010 0.989 0.005 -COB H543 C54 single 1.089 0.010 0.989 0.005 -COB C55 C56 single 1.524 0.020 1.524 0.020 -COB H551 C55 single 1.089 0.010 0.989 0.005 -COB H552 C55 single 1.089 0.010 0.989 0.005 -COB C56 C57 single 1.510 0.020 1.510 0.020 -COB H561 C56 single 1.089 0.010 0.989 0.005 -COB H562 C56 single 1.089 0.010 0.989 0.005 -COB O58 C57 double 1.220 0.020 1.220 0.020 -COB C57 N59 single 1.330 0.020 1.330 0.020 -COB N59 C1P single 1.450 0.020 1.450 0.020 -COB H59 N59 single 1.016 0.010 0.899 0.007 -COB C60 C18 single 1.524 0.020 1.524 0.020 -COB C19 C18 single 1.500 0.020 1.500 0.020 -COB H18 C18 single 1.089 0.010 0.989 0.005 -COB C61 C60 single 1.510 0.020 1.510 0.020 -COB H601 C60 single 1.089 0.010 0.989 0.005 -COB H602 C60 single 1.089 0.010 0.989 0.005 -COB O63 C61 double 1.220 0.020 1.220 0.020 -COB N62 C61 single 1.332 0.020 1.332 0.020 -COB H621 N62 single 1.016 0.010 0.899 0.007 -COB H622 N62 single 1.016 0.010 0.899 0.007 -COB C1P C2P single 1.524 0.020 1.524 0.020 -COB H1P1 C1P single 1.089 0.010 0.989 0.005 -COB H1P2 C1P single 1.089 0.010 0.989 0.005 -COB C3P C2P single 1.524 0.020 1.524 0.020 -COB C2P O3 single 1.426 0.020 1.426 0.020 -COB H2P C2P single 1.089 0.010 0.989 0.005 -COB H3P1 C3P single 1.089 0.010 0.989 0.005 -COB H3P2 C3P single 1.089 0.010 0.989 0.005 -COB H3P3 C3P single 1.089 0.010 0.989 0.005 -COB O3 P single 1.610 0.020 1.610 0.020 -COB O4 P deloc 1.510 0.020 1.510 0.020 -COB P O5 deloc 1.510 0.020 1.510 0.020 -COB O2 P single 1.610 0.020 1.610 0.020 -COB C3R O2 single 1.426 0.020 1.426 0.020 -COB C3R C2R single 1.524 0.020 1.524 0.020 -COB C4R C3R single 1.524 0.020 1.524 0.020 -COB H3R C3R single 1.089 0.010 0.989 0.005 -COB O7R C2R single 1.432 0.020 1.432 0.020 -COB C2R C1R single 1.524 0.020 1.524 0.020 -COB H2R C2R single 1.089 0.010 0.989 0.005 -COB HOR7 O7R single 0.970 0.012 0.839 0.014 -COB C1R O6R single 1.426 0.020 1.426 0.020 -COB N1B C1R single 1.485 0.020 1.485 0.020 -COB H1R C1R single 1.089 0.010 0.989 0.005 -COB O6R C4R single 1.426 0.020 1.426 0.020 -COB C5R C4R single 1.524 0.020 1.524 0.020 -COB H4R C4R single 1.089 0.010 0.989 0.005 -COB O8R C5R single 1.432 0.020 1.432 0.020 -COB H5R1 C5R single 1.089 0.010 0.989 0.005 -COB H5R2 C5R single 1.089 0.010 0.989 0.005 -COB HOR8 O8R single 0.970 0.012 0.839 0.014 -COB N1B C8B single 1.337 0.020 1.337 0.020 -COB C2B N1B single 1.337 0.020 1.337 0.020 -COB C8B C9B double 1.490 0.020 1.490 0.020 -COB C8B C7B single 1.390 0.020 1.390 0.020 -COB N3B C2B double 1.350 0.020 1.350 0.020 -COB H2B C2B single 1.082 0.013 0.975 0.010 -COB C9B N3B single 1.350 0.020 1.350 0.020 -COB C4B C9B single 1.390 0.020 1.390 0.020 -COB C5B C4B double 1.390 0.020 1.390 0.020 -COB H4B C4B single 1.082 0.013 0.975 0.010 -COB C5M C5B single 1.506 0.020 1.506 0.020 -COB C6B C5B single 1.487 0.020 1.487 0.020 -COB HM51 C5M single 1.089 0.010 0.989 0.005 -COB HM52 C5M single 1.089 0.010 0.989 0.005 -COB HM53 C5M single 1.089 0.010 0.989 0.005 -COB C6M C6B single 1.506 0.020 1.506 0.020 -COB C7B C6B double 1.390 0.020 1.390 0.020 -COB HM61 C6M single 1.089 0.010 0.989 0.005 -COB HM62 C6M single 1.089 0.010 0.989 0.005 -COB HM63 C6M single 1.089 0.010 0.989 0.005 -COB H7B C7B single 1.082 0.013 0.975 0.010 -COB H1A1 C1A single 1.089 0.010 0.989 0.005 -COB H1A2 C1A single 1.089 0.010 0.989 0.005 -COB H1A3 C1A single 1.089 0.010 0.989 0.005 +COB CO N21 SING n 1.91 0.02 1.91 0.02 +COB CO N22 SING n 1.91 0.02 1.91 0.02 +COB CO N23 SING n 1.91 0.02 1.91 0.02 +COB CO N24 SING n 1.91 0.02 1.91 0.02 +COB CO C1A SING n 1.95 0.04 1.95 0.04 +COB N21 C1 SINGLE n 1.476 0.0100 1.476 0.0100 +COB N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 +COB N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +COB N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 +COB N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +COB N23 C14 DOUBLE n 1.357 0.0200 1.357 0.0200 +COB N24 C16 SINGLE n 1.321 0.0200 1.321 0.0200 +COB N24 C19 DOUBLE n 1.285 0.0100 1.285 0.0100 +COB C1 C20 SINGLE n 1.522 0.0100 1.522 0.0100 +COB C1 C2 SINGLE n 1.548 0.0100 1.548 0.0100 +COB C1 C19 SINGLE n 1.502 0.0151 1.502 0.0151 +COB C2 C25 SINGLE n 1.531 0.0119 1.531 0.0119 +COB C2 C26 SINGLE n 1.549 0.0118 1.549 0.0118 +COB C2 C3 SINGLE n 1.562 0.0104 1.562 0.0104 +COB C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +COB C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +COB C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +COB C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +COB C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +COB C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +COB C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +COB C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +COB C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +COB C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +COB C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +COB C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +COB C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +COB C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +COB C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +COB C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +COB C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +COB C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +COB C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +COB C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +COB C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +COB C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +COB C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +COB C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +COB C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +COB C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +COB C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +COB C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +COB C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +COB C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +COB C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +COB C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +COB C50 O51 DOUBLE n 1.236 0.0100 1.236 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1.452 0.0100 +COB O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +COB O4 P DOUBLE n 1.491 0.0100 1.491 0.0100 +COB O5 P SINGLE n 1.491 0.0100 1.491 0.0100 +COB P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +COB O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +COB C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +COB C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +COB C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +COB C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +COB C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +COB C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +COB O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +COB C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +COB C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +COB N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +COB N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +COB C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +COB C8B C7B SINGLE y 1.391 0.0100 1.391 0.0100 +COB C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +COB N3B C9B SINGLE y 1.395 0.0100 1.395 0.0100 +COB C9B C4B SINGLE y 1.395 0.0100 1.395 0.0100 +COB C4B C5B DOUBLE y 1.380 0.0100 1.380 0.0100 +COB C5B C5M SINGLE n 1.510 0.0115 1.510 0.0115 +COB C5B C6B SINGLE y 1.415 0.0124 1.415 0.0124 +COB C6B C6M SINGLE n 1.505 0.0114 1.505 0.0114 +COB C6B C7B DOUBLE y 1.387 0.0100 1.387 0.0100 +COB C20 H201 SINGLE n 1.092 0.0100 0.954 0.0200 +COB C20 H202 SINGLE n 1.092 0.0100 0.954 0.0200 +COB C20 H203 SINGLE n 1.092 0.0100 0.954 0.0200 +COB C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +COB C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +COB C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +COB C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +COB C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +COB N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +COB C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +COB C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +COB N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +COB C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +COB N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +COB C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +COB C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +COB N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +COB C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +COB C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +COB C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +COB C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +COB N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +COB C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +COB C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +COB C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +COB C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +COB C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +COB N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +COB C18 H18 SINGLE n 1.092 0.0100 0.989 0.0162 +COB C60 H601 SINGLE n 1.092 0.0100 0.979 0.0125 +COB C60 H602 SINGLE n 1.092 0.0100 0.979 0.0125 +COB N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +COB N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +COB C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +COB C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +COB C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +COB C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +COB C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +COB C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +COB C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +COB C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +COB O7R HOR7 SINGLE n 0.972 0.0180 0.839 0.0200 +COB C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +COB C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +COB C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +COB C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +COB O8R HOR8 SINGLE n 0.972 0.0180 0.846 0.0200 +COB C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +COB C4B H4B SINGLE n 1.085 0.0150 0.944 0.0158 +COB C5M HM51 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C5M HM52 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C5M HM53 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C6M HM61 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C6M HM62 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C6M HM63 SINGLE n 1.092 0.0100 0.972 0.0144 +COB C7B H7B SINGLE n 1.085 0.0150 0.954 0.0153 +COB C1A H1A1 SINGLE n 1.092 0.0100 0.945 0.0129 +COB C1A H1A2 SINGLE n 1.092 0.0100 0.945 0.0129 +COB C1A H1A3 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -611,370 +800,362 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -COB O5 P O4 119.900 3.000 -COB O5 P O2 108.200 3.000 -COB O5 P O3 108.200 3.000 -COB O4 P O2 108.200 3.000 -COB O4 P O3 108.200 3.000 -COB O2 P O3 102.600 3.000 -COB P O2 C3R 120.500 3.000 -COB O2 C3R H3R 109.470 3.000 -COB O2 C3R C4R 109.470 3.000 -COB O2 C3R C2R 109.470 3.000 -COB H3R C3R C4R 108.340 3.000 -COB H3R C3R C2R 108.340 3.000 -COB C4R C3R C2R 111.000 3.000 -COB C3R C4R H4R 108.340 3.000 -COB C3R C4R C5R 111.000 3.000 -COB C3R C4R O6R 109.470 3.000 -COB H4R C4R C5R 108.340 3.000 -COB H4R C4R O6R 109.470 3.000 -COB C5R C4R O6R 109.470 3.000 -COB C4R C5R H5R1 109.470 3.000 -COB C4R C5R H5R2 109.470 3.000 -COB C4R C5R O8R 109.470 3.000 -COB H5R1 C5R H5R2 107.900 3.000 -COB H5R1 C5R O8R 109.470 3.000 -COB H5R2 C5R O8R 109.470 3.000 -COB C5R O8R HOR8 109.470 3.000 -COB C4R O6R C1R 111.800 3.000 -COB O6R C1R H1R 109.470 3.000 -COB O6R C1R N1B 109.470 3.000 -COB O6R C1R C2R 109.470 3.000 -COB H1R C1R N1B 109.470 3.000 -COB H1R C1R C2R 108.340 3.000 -COB N1B C1R C2R 109.470 3.000 -COB C1R N1B C2B 126.000 3.000 -COB C1R N1B C8B 126.000 3.000 -COB C2B N1B C8B 108.000 3.000 -COB N1B C2B H2B 126.000 3.000 -COB N1B C2B N3B 108.000 3.000 -COB H2B C2B N3B 126.000 3.000 -COB C2B N3B C9B 108.000 3.000 -COB N3B C9B C4B 132.000 3.000 -COB N3B C9B C8B 108.000 3.000 -COB C4B C9B C8B 120.000 3.000 -COB C9B C4B H4B 120.000 3.000 -COB C9B C4B C5B 120.000 3.000 -COB H4B C4B C5B 120.000 3.000 -COB C4B C5B C5M 120.000 3.000 -COB C4B C5B C6B 120.000 3.000 -COB C5M C5B C6B 120.000 3.000 -COB C5B C5M HM53 109.470 3.000 -COB C5B C5M HM52 109.470 3.000 -COB C5B C5M HM51 109.470 3.000 -COB HM53 C5M HM52 109.470 3.000 -COB HM53 C5M HM51 109.470 3.000 -COB HM52 C5M HM51 109.470 3.000 -COB C5B C6B C6M 120.000 3.000 -COB C5B C6B C7B 120.000 3.000 -COB C6M C6B C7B 120.000 3.000 -COB C6B C6M HM63 109.470 3.000 -COB C6B C6M HM62 109.470 3.000 -COB C6B C6M HM61 109.470 3.000 -COB HM63 C6M HM62 109.470 3.000 -COB HM63 C6M HM61 109.470 3.000 -COB HM62 C6M HM61 109.470 3.000 -COB C6B C7B H7B 120.000 3.000 -COB C6B C7B C8B 120.000 3.000 -COB H7B C7B C8B 120.000 3.000 -COB C7B C8B N1B 132.000 3.000 -COB C7B C8B C9B 120.000 3.000 -COB N1B C8B C9B 108.000 3.000 -COB C1R C2R H2R 108.340 3.000 -COB C1R C2R O7R 109.470 3.000 -COB C1R C2R C3R 111.000 3.000 -COB H2R C2R O7R 109.470 3.000 -COB H2R C2R C3R 108.340 3.000 -COB O7R C2R C3R 109.470 3.000 -COB C2R O7R HOR7 109.470 3.000 -COB P O3 C2P 120.500 3.000 -COB O3 C2P H2P 109.470 3.000 -COB O3 C2P C3P 109.470 3.000 -COB O3 C2P C1P 109.470 3.000 -COB H2P C2P C3P 108.340 3.000 -COB H2P C2P C1P 108.340 3.000 -COB C3P C2P C1P 111.000 3.000 -COB C2P C3P H3P3 109.470 3.000 -COB C2P C3P H3P2 109.470 3.000 -COB C2P C3P H3P1 109.470 3.000 -COB H3P3 C3P H3P2 109.470 3.000 -COB H3P3 C3P H3P1 109.470 3.000 -COB H3P2 C3P H3P1 109.470 3.000 -COB C2P C1P H1P1 109.470 3.000 -COB C2P C1P H1P2 109.470 3.000 -COB C2P C1P N59 110.000 3.000 -COB H1P1 C1P H1P2 107.900 3.000 -COB H1P1 C1P N59 109.470 3.000 -COB H1P2 C1P N59 109.470 3.000 -COB C1P N59 H59 118.500 3.000 -COB C1P N59 C57 121.500 3.000 -COB H59 N59 C57 120.000 3.000 -COB N59 C57 O58 123.000 3.000 -COB N59 C57 C56 116.500 3.000 -COB O58 C57 C56 120.500 3.000 -COB C57 C56 H561 109.470 3.000 -COB C57 C56 H562 109.470 3.000 -COB C57 C56 C55 109.470 3.000 -COB H561 C56 H562 107.900 3.000 -COB H561 C56 C55 109.470 3.000 -COB H562 C56 C55 109.470 3.000 -COB C56 C55 H551 109.470 3.000 -COB C56 C55 H552 109.470 3.000 -COB C56 C55 C17 111.000 3.000 -COB H551 C55 H552 107.900 3.000 -COB H551 C55 C17 109.470 3.000 -COB H552 C55 C17 109.470 3.000 -COB C55 C17 C54 111.000 3.000 -COB C55 C17 C18 111.000 3.000 -COB C55 C17 C16 109.470 3.000 -COB C54 C17 C18 111.000 3.000 -COB C54 C17 C16 109.470 3.000 -COB C18 C17 C16 109.470 3.000 -COB C17 C54 H543 109.470 3.000 -COB C17 C54 H542 109.470 3.000 -COB C17 C54 H541 109.470 3.000 -COB H543 C54 H542 109.470 3.000 -COB H543 C54 H541 109.470 3.000 -COB H542 C54 H541 109.470 3.000 -COB C17 C18 H18 108.340 3.000 -COB C17 C18 C60 111.000 3.000 -COB C17 C18 C19 109.470 3.000 -COB H18 C18 C60 108.340 3.000 -COB H18 C18 C19 108.810 3.000 -COB C60 C18 C19 109.470 3.000 -COB C18 C60 H601 109.470 3.000 -COB C18 C60 H602 109.470 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103.889 3.00 +COB C17 C18 H18 110.537 1.75 +COB C60 C18 C19 111.549 3.00 +COB C60 C18 H18 108.546 2.00 +COB C19 C18 H18 110.329 2.81 +COB C18 C60 C61 113.870 1.50 +COB C18 C60 H601 109.421 1.50 +COB C18 C60 H602 109.421 1.50 +COB C61 C60 H601 108.950 1.50 +COB C61 C60 H602 108.950 1.50 +COB H601 C60 H602 107.658 1.50 +COB C60 C61 O63 120.779 1.50 +COB C60 C61 N62 116.858 1.50 +COB O63 C61 N62 122.364 1.50 +COB C61 N62 H621 119.975 1.50 +COB C61 N62 H622 119.975 1.50 +COB H621 N62 H622 120.050 3.00 +COB N24 C19 C1 122.484 3.00 +COB N24 C19 C18 114.215 2.95 +COB C1 C19 C18 123.300 3.00 +COB N59 C1P C2P 112.555 3.00 +COB N59 C1P H1P1 108.796 1.50 +COB N59 C1P H1P2 108.796 1.50 +COB C2P C1P H1P1 108.903 1.50 +COB C2P C1P H1P2 108.903 1.50 +COB H1P1 C1P H1P2 108.043 1.50 +COB C1P C2P C3P 112.612 3.00 +COB C1P C2P O3 108.543 3.00 +COB C1P C2P H2P 108.403 3.00 +COB C3P C2P O3 109.010 1.50 +COB C3P C2P H2P 109.577 1.50 +COB O3 C2P H2P 109.940 1.50 +COB C2P C3P H3P1 109.477 1.50 +COB C2P C3P H3P2 109.477 1.50 +COB C2P C3P H3P3 109.477 1.50 +COB H3P1 C3P H3P2 109.425 1.50 +COB H3P1 C3P H3P3 109.425 1.50 +COB H3P2 C3P H3P3 109.425 1.50 +COB C2P O3 P 120.743 1.50 +COB O3 P O4 108.942 3.00 +COB O3 P O5 108.942 3.00 +COB O3 P O2 99.698 1.50 +COB O4 P O5 118.304 1.50 +COB O4 P O2 109.493 3.00 +COB O5 P O2 109.493 3.00 +COB P O2 C3R 121.082 1.50 +COB O2 C3R C2R 111.755 2.80 +COB O2 C3R C4R 109.279 2.42 +COB O2 C3R H3R 110.576 1.50 +COB C2R C3R C4R 102.511 1.50 +COB C2R C3R H3R 110.368 2.92 +COB C4R C3R H3R 110.726 2.46 +COB C3R C2R O7R 112.059 3.00 +COB C3R C2R C1R 101.348 1.50 +COB C3R C2R H2R 110.368 2.92 +COB O7R C2R C1R 110.814 3.00 +COB O7R C2R H2R 110.904 1.50 +COB C1R C2R H2R 110.342 1.91 +COB C2R O7R HOR7 109.217 3.00 +COB C2R C1R O6R 106.114 1.65 +COB C2R C1R N1B 113.836 2.21 +COB C2R C1R H1R 109.222 1.50 +COB O6R C1R N1B 108.593 1.50 +COB O6R C1R H1R 109.833 2.53 +COB N1B C1R H1R 109.130 1.50 +COB C1R O6R C4R 109.502 2.85 +COB C3R C4R O6R 105.543 1.50 +COB C3R C4R C5R 114.817 2.32 +COB C3R C4R H4R 109.150 1.50 +COB O6R C4R C5R 109.116 1.52 +COB O6R C4R H4R 109.120 1.50 +COB C5R C4R H4R 108.980 1.50 +COB C4R C5R O8R 111.425 3.00 +COB C4R C5R H5R1 109.295 2.17 +COB C4R C5R H5R2 109.295 2.17 +COB O8R C5R H5R1 109.289 1.50 +COB O8R C5R H5R2 109.289 1.50 +COB H5R1 C5R H5R2 108.243 3.00 +COB C5R O8R HOR8 109.004 3.00 +COB C1R N1B C8B 126.742 3.00 +COB C1R N1B C2B 126.845 3.00 +COB C8B N1B C2B 106.414 1.50 +COB N1B C8B C9B 106.420 1.50 +COB N1B C8B C7B 132.299 1.74 +COB C9B C8B C7B 121.281 1.50 +COB N1B C2B N3B 112.636 1.50 +COB N1B C2B H2B 122.941 3.00 +COB N3B C2B H2B 124.423 1.50 +COB C2B N3B C9B 105.259 1.50 +COB C8B C9B N3B 109.271 3.00 +COB C8B C9B C4B 120.181 1.50 +COB N3B C9B C4B 130.548 1.50 +COB C9B C4B C5B 119.252 1.50 +COB C9B C4B H4B 120.513 1.50 +COB C5B C4B H4B 120.235 1.50 +COB C4B C5B C5M 119.582 1.50 +COB C4B C5B C6B 120.222 1.50 +COB C5M C5B C6B 120.196 1.50 +COB C5B C5M HM51 109.570 1.50 +COB C5B C5M HM52 109.570 1.50 +COB C5B C5M HM53 109.570 1.50 +COB HM51 C5M HM52 109.334 1.91 +COB HM51 C5M HM53 109.334 1.91 +COB HM52 C5M HM53 109.334 1.91 +COB C5B C6B C6M 120.196 1.50 +COB C5B C6B C7B 120.222 1.50 +COB C6M C6B C7B 119.582 1.50 +COB C6B C6M HM61 109.570 1.50 +COB C6B C6M HM62 109.570 1.50 +COB C6B C6M HM63 109.570 1.50 +COB HM61 C6M HM62 109.334 1.91 +COB HM61 C6M HM63 109.334 1.91 +COB HM62 C6M HM63 109.334 1.91 +COB C8B C7B C6B 118.842 1.50 +COB C8B C7B H7B 120.938 1.50 +COB C6B C7B H7B 120.219 1.50 +COB H1A1 C1A H1A2 109.471 3.00 +COB H1A1 C1A H1A3 109.471 3.00 +COB H1A2 C1A H1A3 109.471 3.00 +COB N21 CO C1A 90.0 5.0 +COB N21 CO N24 90.0 5.0 +COB N21 CO N22 90.0 5.0 +COB N21 CO N23 180.0 5.0 +COB C1A CO N24 90.0 5.0 +COB C1A CO N22 90.0 5.0 +COB C1A CO N23 90.0 5.0 +COB N24 CO N22 180.0 5.0 +COB N24 CO N23 90.0 5.0 +COB N22 CO N23 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -986,99 +1167,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COB var_1 O5 P O2 C3R -55.033 20.000 3 -COB var_2 P O2 C3R C4R -123.310 20.000 3 -COB var_3 O2 C3R C2R C1R 180.000 20.000 3 -COB var_4 O2 C3R C4R O6R 180.000 20.000 3 -COB var_5 C3R C4R C5R O8R 180.000 20.000 3 -COB var_6 C4R C5R O8R HOR8 -179.980 20.000 3 -COB var_7 C3R C4R O6R C1R 40.340 20.000 3 -COB var_8 C4R O6R C1R C2R -40.445 20.000 3 -COB var_9 O6R C1R N1B C2B -11.903 20.000 3 -COB CONST_1 C1R N1B C8B C7B 180.000 0.000 0 -COB CONST_2 C1R N1B C2B N3B 180.000 0.000 0 -COB CONST_3 N1B C2B N3B C9B 0.000 0.000 0 -COB CONST_4 C2B N3B C9B C4B 180.000 0.000 0 -COB CONST_5 N3B C9B C4B C5B 180.000 0.000 0 -COB CONST_6 C9B C4B C5B C6B 0.000 0.000 0 -COB var_10 C4B C5B C5M HM51 89.991 20.000 3 -COB CONST_7 C4B C5B C6B C7B 0.000 0.000 0 -COB var_11 C5B C6B C6M HM61 90.014 20.000 3 -COB CONST_8 C5B C6B C7B C8B 0.000 0.000 0 -COB CONST_9 C6B C7B C8B N1B 180.000 0.000 0 -COB CONST_10 C7B C8B C9B N3B 180.000 0.000 0 -COB var_12 O6R C1R C2R O7R 180.000 20.000 3 -COB var_13 C1R C2R O7R HOR7 65.318 20.000 3 -COB var_14 O5 P O3 C2P 54.603 20.000 3 -COB var_15 P O3 C2P C1P 128.859 20.000 3 -COB var_16 O3 C2P C3P H3P1 180.000 20.000 3 -COB var_17 O3 C2P C1P N59 180.000 20.000 3 -COB var_18 C2P C1P N59 C57 0.000 20.000 3 -COB var_19 C1P N59 C57 C56 180.000 20.000 2 -COB var_20 N59 C57 C56 C55 180.000 20.000 3 -COB var_21 C57 C56 C55 C17 180.000 20.000 3 -COB var_22 C56 C55 C17 C16 -57.499 20.000 3 -COB var_23 C55 C17 C54 H541 59.265 20.000 3 -COB var_24 C55 C17 C18 C19 -137.656 20.000 3 -COB var_25 C17 C18 C60 C61 180.000 20.000 3 -COB var_26 C18 C60 C61 O63 180.000 20.000 3 -COB CONST_11 C60 C61 N62 H621 180.000 0.000 0 -COB var_27 C17 C18 C19 N24 180.000 20.000 3 -COB var_28 C18 C19 C1 C20 -84.455 20.000 3 -COB var_29 C19 C1 C2 C3 151.473 20.000 3 -COB var_30 C19 C1 C20 H201 -36.549 20.000 3 -COB var_31 C18 C19 N24 CO 180.000 20.000 2 -COB var_32 C19 N24 C16 C17 180.000 20.000 2 -COB var_33 C19 N24 CO C1A 108.187 20.000 3 -COB var_34 N24 CO N21 C4 157.344 20.000 3 -COB var_35 N24 CO N22 C9 -137.894 20.000 3 -COB var_36 N24 CO N23 C14 -20.129 20.000 3 -COB var_37 N24 CO C1A H1A1 93.724 20.000 3 -COB var_38 C55 C17 C16 C15 -30.510 20.000 3 -COB var_39 C17 C16 C15 C14 170.877 20.000 3 -COB var_40 C16 C15 C53 H531 90.751 20.000 3 -COB var_41 C16 C15 C14 C13 -158.433 20.000 3 -COB var_42 C15 C14 N23 CO 180.000 20.000 2 -COB var_43 C14 N23 C11 C12 180.000 20.000 2 -COB var_44 C15 C14 C13 C12 180.000 20.000 3 -COB var_45 C14 C13 C48 C49 180.000 20.000 3 -COB var_46 C13 C48 C49 C50 180.000 20.000 3 -COB var_47 C48 C49 C50 O51 180.000 20.000 3 -COB CONST_12 C49 C50 N52 H521 180.000 0.000 0 -COB var_48 C14 C13 C12 C11 14.039 20.000 3 -COB var_49 C13 C12 C46 H461 174.998 20.000 3 -COB var_50 C13 C12 C47 H471 -53.425 20.000 3 -COB var_51 C13 C12 C11 C10 160.331 20.000 3 -COB var_52 C12 C11 C10 C9 174.591 20.000 3 -COB var_53 C11 C10 C9 C8 170.195 20.000 3 -COB var_54 C10 C9 N22 CO 180.000 20.000 2 -COB var_55 C9 N22 C6 C7 180.000 20.000 2 -COB var_56 C10 C9 C8 C7 180.000 20.000 3 -COB var_57 C9 C8 C41 C42 180.000 20.000 3 -COB var_58 C8 C41 C42 C43 180.000 20.000 3 -COB var_59 C41 C42 C43 O44 180.000 20.000 3 -COB CONST_13 C42 C43 N45 H451 180.000 0.000 0 -COB var_60 C9 C8 C7 C6 -15.559 20.000 3 -COB var_61 C8 C7 C36 H361 -168.476 20.000 3 -COB var_62 C8 C7 C37 C38 62.991 20.000 3 -COB var_63 C7 C37 C38 O39 180.000 20.000 3 -COB CONST_14 C37 C38 N40 H401 180.000 0.000 0 -COB var_64 C8 C7 C6 C5 -153.583 20.000 3 -COB var_65 C7 C6 C5 C4 173.806 20.000 3 -COB var_66 C6 C5 C35 H351 82.659 20.000 3 -COB var_67 C6 C5 C4 C3 -166.282 20.000 3 -COB var_68 C5 C4 N21 CO 180.000 20.000 2 -COB var_69 C4 N21 C1 C19 -147.198 20.000 3 -COB var_70 C5 C4 C3 C2 180.000 20.000 3 -COB var_71 C4 C3 C30 C31 180.000 20.000 3 -COB var_72 C3 C30 C31 C32 180.000 20.000 3 -COB var_73 C30 C31 C32 O34 180.000 20.000 3 -COB CONST_15 C31 C32 N33 H331 180.000 0.000 0 -COB var_74 C4 C3 C2 C26 85.621 20.000 3 -COB var_75 C3 C2 C25 H251 167.046 20.000 3 -COB var_76 C3 C2 C26 C27 49.357 20.000 3 -COB var_77 C2 C26 C27 N29 180.000 20.000 3 -COB CONST_16 C26 C27 N29 H291 180.000 0.000 0 +COB sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 +COB sp2_sp3_26 C4 N21 C1 C20 120.000 20.0 6 +COB sp3_sp3_97 C2 C3 C30 C31 180.000 10.0 3 +COB sp2_sp3_32 C5 C4 C3 C30 -60.000 20.0 6 +COB sp3_sp3_106 C3 C30 C31 C32 180.000 10.0 3 +COB sp2_sp3_59 O34 C32 C31 C30 120.000 20.0 6 +COB sp2_sp2_47 C31 C32 N33 H331 180.000 5.0 2 +COB sp2_sp2_50 O34 C32 N33 H332 180.000 5.0 2 +COB sp2_sp2_51 C3 C4 C5 C6 180.000 5.0 2 +COB sp2_sp2_54 N21 C4 C5 C35 180.000 5.0 2 +COB sp2_sp3_64 C4 C5 C35 H351 0.000 20.0 6 +COB sp2_sp2_55 C35 C5 C6 C7 180.000 5.0 2 +COB sp2_sp2_58 C4 C5 C6 N22 180.000 5.0 2 +COB sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 +COB sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 +COB sp2_sp3_38 C5 C6 C7 C36 -60.000 20.0 6 +COB sp3_sp3_116 H361 C36 C7 C37 -60.000 10.0 3 +COB sp3_sp3_125 C38 C37 C7 C36 -60.000 10.0 3 +COB sp3_sp3_65 C36 C7 C8 C41 60.000 10.0 3 +COB sp2_sp3_71 O39 C38 C37 C7 120.000 20.0 6 +COB sp2_sp2_59 C37 C38 N40 H401 180.000 5.0 2 +COB sp2_sp2_62 O39 C38 N40 H402 180.000 5.0 2 +COB sp3_sp3_133 C42 C41 C8 C7 180.000 10.0 3 +COB sp2_sp3_44 C10 C9 C8 C41 -60.000 20.0 6 +COB sp3_sp3_142 C8 C41 C42 C43 180.000 10.0 3 +COB sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 +COB sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 +COB sp2_sp3_77 O44 C43 C42 C41 120.000 20.0 6 +COB sp2_sp2_63 C42 C43 N45 H451 180.000 5.0 2 +COB sp2_sp2_66 O44 C43 N45 H452 180.000 5.0 2 +COB sp2_sp2_67 C11 C10 C9 C8 180.000 5.0 2 +COB sp2_sp2_70 H10 C10 C9 N22 180.000 5.0 2 +COB sp2_sp2_71 C9 C10 C11 C12 180.000 5.0 2 +COB sp2_sp2_74 H10 C10 C11 N23 180.000 5.0 2 +COB sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +COB sp3_sp3_157 C47 C12 C46 H461 -60.000 10.0 3 +COB sp3_sp3_166 C46 C12 C47 H471 -60.000 10.0 3 +COB sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 +COB sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +COB sp2_sp2_41 C18 C19 N24 C16 0.000 5.0 1 +COB sp3_sp3_169 C12 C13 C48 C49 180.000 10.0 3 +COB sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +COB sp3_sp3_178 C13 C48 C49 C50 180.000 10.0 3 +COB sp2_sp3_83 O51 C50 C49 C48 120.000 20.0 6 +COB sp2_sp2_75 C49 C50 N52 H521 180.000 5.0 2 +COB sp2_sp2_78 O51 C50 N52 H522 180.000 5.0 2 +COB sp2_sp2_79 C13 C14 C15 C16 180.000 5.0 2 +COB sp2_sp2_82 N23 C14 C15 C53 180.000 5.0 2 +COB sp2_sp3_88 C14 C15 C53 H531 0.000 20.0 6 +COB sp2_sp2_83 C53 C15 C16 C17 180.000 5.0 2 +COB sp2_sp2_86 C14 C15 C16 N24 180.000 5.0 2 +COB sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +COB sp3_sp3_70 N21 C1 C20 H201 180.000 10.0 3 +COB sp3_sp3_23 C20 C1 C2 C25 -60.000 10.0 3 +COB sp2_sp3_47 N24 C19 C1 C20 -90.000 20.0 6 +COB sp3_sp3_190 C55 C17 C54 H541 60.000 10.0 3 +COB sp3_sp3_199 C54 C17 C55 C56 60.000 10.0 3 +COB sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 +COB sp3_sp3_205 C17 C55 C56 C57 180.000 10.0 3 +COB sp2_sp3_95 O58 C57 C56 C55 120.000 20.0 6 +COB sp2_sp2_87 C56 C57 N59 C1P 180.000 5.0 2 +COB sp2_sp2_90 O58 C57 N59 H59 180.000 5.0 2 +COB sp2_sp3_101 C57 N59 C1P C2P 120.000 20.0 6 +COB sp3_sp3_214 C17 C18 C60 C61 180.000 10.0 3 +COB sp2_sp3_20 N24 C19 C18 C60 120.000 20.0 6 +COB sp2_sp3_107 O63 C61 C60 C18 120.000 20.0 6 +COB sp2_sp2_91 C60 C61 N62 H621 180.000 5.0 2 +COB sp2_sp2_94 O63 C61 N62 H622 180.000 5.0 2 +COB sp3_sp3_223 N59 C1P C2P C3P 180.000 10.0 3 +COB sp3_sp3_232 C1P C2P C3P H3P1 180.000 10.0 3 +COB sp3_sp3_241 C1P C2P O3 P 180.000 10.0 3 +COB sp3_sp3_246 C2P O3 P O4 60.000 10.0 3 +COB sp3_sp3_248 C3R O2 P O3 -60.000 10.0 3 +COB sp3_sp3_32 C25 C2 C3 C30 60.000 10.0 3 +COB sp3_sp3_82 C26 C2 C25 H251 60.000 10.0 3 +COB sp3_sp3_91 C25 C2 C26 C27 60.000 10.0 3 +COB sp3_sp3_250 C2R C3R O2 P 180.000 10.0 3 +COB sp3_sp3_41 O7R C2R C3R O2 60.000 10.0 3 +COB sp3_sp3_257 O2 C3R C4R C5R 180.000 10.0 3 +COB sp3_sp3_262 C3R C2R O7R HOR7 180.000 10.0 3 +COB sp3_sp3_47 O6R C1R C2R O7R 60.000 10.0 3 +COB sp3_sp3_55 C2R C1R O6R C4R 60.000 10.0 3 +COB sp2_sp3_112 C8B N1B C1R C2R 150.000 20.0 6 +COB sp3_sp3_59 C5R C4R O6R C1R 180.000 10.0 3 +COB sp3_sp3_265 C3R C4R C5R O8R 180.000 10.0 3 +COB sp3_sp3_274 C4R C5R O8R HOR8 180.000 10.0 3 +COB const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 +COB const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 +COB const_95 N3B C2B N1B C8B 0.000 0.0 1 +COB const_98 H2B C2B N1B C1R 0.000 0.0 1 +COB const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 +COB const_12 C7B C8B C9B C4B 0.000 0.0 1 +COB const_99 C6B C7B C8B C9B 0.000 0.0 1 +COB const_102 H7B C7B C8B N1B 0.000 0.0 1 +COB const_15 N1B C2B N3B C9B 0.000 0.0 1 +COB const_13 C8B C9B N3B C2B 0.000 0.0 1 +COB const_17 C5B C4B C9B C8B 0.000 0.0 1 +COB const_20 H4B C4B C9B N3B 0.000 0.0 1 +COB const_21 C9B C4B C5B C6B 0.000 0.0 1 +COB const_24 H4B C4B C5B C5M 0.000 0.0 1 +COB sp2_sp3_118 C4B C5B C5M HM51 150.000 20.0 6 +COB const_25 C4B C5B C6B C7B 0.000 0.0 1 +COB const_28 C5M C5B C6B C6M 0.000 0.0 1 +COB sp2_sp3_124 C5B C6B C6M HM61 150.000 20.0 6 +COB const_29 C5B C6B C7B C8B 0.000 0.0 1 +COB const_32 C6M C6B C7B H7B 0.000 0.0 1 +COB sp2_sp3_53 O28 C27 C26 C2 120.000 20.0 6 +COB sp2_sp2_43 C26 C27 N29 H291 180.000 5.0 2 +COB sp2_sp2_46 O28 C27 N29 H292 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1088,165 +1285,200 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -COB chir_01 C1 N21 C20 C2 positiv -COB chir_02 C2 C1 C25 C26 negativ -COB chir_03 C3 C2 C30 C4 positiv -COB chir_04 C7 C6 C36 C37 negativ -COB chir_05 C8 C7 C41 C9 positiv -COB chir_06 C12 C11 C46 C47 negativ -COB chir_07 C13 C12 C48 C14 positiv -COB chir_08 C17 C16 C54 C55 positiv -COB chir_09 C18 C17 C60 C19 negativ -COB chir_10 C2P C1P C3P O3 negativ -COB chir_11 C3R O2 C2R C4R negativ -COB chir_12 C2R C3R O7R C1R negativ -COB chir_13 C1R C2R O6R N1B positiv -COB chir_14 C4R C3R O6R C5R positiv +COB chir_1 C1 N21 C19 C2 negative +COB chir_2 C2 C1 C3 C26 positive +COB chir_3 C3 C4 C2 C30 positive +COB chir_4 C7 C6 C8 C37 positive +COB chir_5 C8 C9 C7 C41 positive +COB chir_6 C13 C14 C12 C48 positive +COB chir_7 C17 C16 C18 C55 negative +COB chir_8 C18 C19 C17 C60 negative +COB chir_9 C2P O3 C1P C3P negative +COB chir_10 P O2 O3 O5 both +COB chir_11 C3R O2 C4R C2R positive +COB chir_12 C2R O7R C1R C3R negative +COB chir_13 C1R O6R N1B C2R positive +COB chir_14 C4R O6R C3R C5R negative +COB chir_15 C12 C11 C13 C46 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -COB plan-1 N21 0.020 -COB plan-1 CO 0.020 -COB plan-1 C1 0.020 -COB plan-1 C4 0.020 -COB plan-2 N22 0.020 -COB plan-2 CO 0.020 -COB plan-2 C6 0.020 -COB plan-2 C9 0.020 -COB plan-3 N23 0.020 -COB plan-3 CO 0.020 -COB plan-3 C11 0.020 -COB plan-3 C14 0.020 -COB plan-4 N24 0.020 -COB plan-4 CO 0.020 -COB plan-4 C16 0.020 -COB plan-4 C19 0.020 -COB plan-5 C27 0.020 -COB plan-5 C26 0.020 -COB plan-5 O28 0.020 -COB plan-5 N29 0.020 -COB plan-5 H292 0.020 -COB plan-5 H291 0.020 -COB plan-6 N29 0.020 -COB plan-6 C27 0.020 -COB plan-6 H291 0.020 -COB plan-6 H292 0.020 -COB plan-7 C32 0.020 -COB plan-7 C31 0.020 -COB plan-7 O34 0.020 -COB plan-7 N33 0.020 -COB plan-7 H332 0.020 -COB plan-7 H331 0.020 -COB plan-8 N33 0.020 -COB plan-8 C32 0.020 -COB plan-8 H331 0.020 -COB plan-8 H332 0.020 -COB plan-9 C4 0.020 -COB plan-9 N21 0.020 -COB plan-9 C3 0.020 -COB plan-9 C5 0.020 -COB plan-10 C5 0.020 -COB plan-10 C4 0.020 -COB plan-10 C35 0.020 -COB plan-10 C6 0.020 -COB plan-11 C6 0.020 -COB plan-11 N22 0.020 -COB plan-11 C5 0.020 -COB plan-11 C7 0.020 -COB plan-12 C38 0.020 -COB plan-12 C37 0.020 -COB plan-12 O39 0.020 -COB plan-12 N40 0.020 -COB plan-12 H402 0.020 -COB plan-12 H401 0.020 -COB plan-13 N40 0.020 -COB plan-13 C38 0.020 -COB plan-13 H401 0.020 -COB plan-13 H402 0.020 -COB plan-14 C43 0.020 -COB plan-14 C42 0.020 -COB plan-14 O44 0.020 -COB plan-14 N45 0.020 -COB plan-14 H452 0.020 -COB plan-14 H451 0.020 -COB plan-15 N45 0.020 -COB plan-15 C43 0.020 -COB plan-15 H451 0.020 -COB plan-15 H452 0.020 -COB plan-16 C9 0.020 -COB plan-16 N22 0.020 -COB plan-16 C8 0.020 -COB plan-16 C10 0.020 -COB plan-16 H10 0.020 -COB plan-17 C10 0.020 -COB plan-17 C9 0.020 -COB plan-17 C11 0.020 -COB plan-17 H10 0.020 -COB plan-18 C11 0.020 -COB plan-18 N23 0.020 -COB plan-18 C10 0.020 -COB plan-18 C12 0.020 -COB plan-18 H10 0.020 -COB plan-19 C50 0.020 -COB plan-19 C49 0.020 -COB plan-19 O51 0.020 -COB plan-19 N52 0.020 -COB plan-19 H522 0.020 -COB plan-19 H521 0.020 -COB plan-20 N52 0.020 -COB plan-20 C50 0.020 -COB plan-20 H521 0.020 -COB plan-20 H522 0.020 -COB plan-21 C14 0.020 -COB plan-21 N23 0.020 -COB plan-21 C13 0.020 -COB plan-21 C15 0.020 -COB plan-22 C15 0.020 -COB plan-22 C14 0.020 -COB plan-22 C53 0.020 -COB plan-22 C16 0.020 -COB plan-23 C16 0.020 -COB plan-23 N24 0.020 -COB plan-23 C15 0.020 -COB plan-23 C17 0.020 -COB plan-24 C57 0.020 -COB plan-24 C56 0.020 -COB plan-24 O58 0.020 -COB plan-24 N59 0.020 -COB plan-24 H59 0.020 -COB plan-25 N59 0.020 -COB plan-25 C57 0.020 -COB plan-25 C1P 0.020 -COB plan-25 H59 0.020 -COB plan-26 C61 0.020 -COB plan-26 C60 0.020 -COB plan-26 O63 0.020 -COB plan-26 N62 0.020 -COB plan-26 H622 0.020 -COB plan-26 H621 0.020 -COB plan-27 N62 0.020 -COB plan-27 C61 0.020 -COB plan-27 H621 0.020 -COB plan-27 H622 0.020 -COB plan-28 C19 0.020 -COB plan-28 N24 0.020 -COB plan-28 C1 0.020 -COB plan-28 C18 0.020 -COB plan-29 N1B 0.020 -COB plan-29 C1R 0.020 -COB plan-29 C8B 0.020 -COB plan-29 C2B 0.020 -COB plan-29 N3B 0.020 -COB plan-29 C9B 0.020 -COB plan-29 C7B 0.020 -COB plan-29 C4B 0.020 -COB plan-29 C5B 0.020 -COB plan-29 C6B 0.020 -COB plan-29 H2B 0.020 -COB plan-29 H4B 0.020 -COB plan-29 C5M 0.020 -COB plan-29 C6M 0.020 -COB plan-29 H7B 0.020 +COB plan-1 C1R 0.020 +COB plan-1 C2B 0.020 +COB plan-1 C4B 0.020 +COB plan-1 C7B 0.020 +COB plan-1 C8B 0.020 +COB plan-1 C9B 0.020 +COB plan-1 H2B 0.020 +COB plan-1 N1B 0.020 +COB plan-1 N3B 0.020 +COB plan-2 C4B 0.020 +COB plan-2 C5B 0.020 +COB plan-2 C5M 0.020 +COB plan-2 C6B 0.020 +COB plan-2 C6M 0.020 +COB plan-2 C7B 0.020 +COB plan-2 C8B 0.020 +COB plan-2 C9B 0.020 +COB plan-2 H4B 0.020 +COB plan-2 H7B 0.020 +COB plan-2 N1B 0.020 +COB plan-2 N3B 0.020 +COB plan-3 C26 0.020 +COB plan-3 C27 0.020 +COB plan-3 N29 0.020 +COB plan-3 O28 0.020 +COB plan-4 C27 0.020 +COB plan-4 H291 0.020 +COB plan-4 H292 0.020 +COB plan-4 N29 0.020 +COB plan-5 C31 0.020 +COB plan-5 C32 0.020 +COB plan-5 N33 0.020 +COB plan-5 O34 0.020 +COB plan-6 C32 0.020 +COB plan-6 H331 0.020 +COB plan-6 H332 0.020 +COB plan-6 N33 0.020 +COB plan-7 C3 0.020 +COB plan-7 C4 0.020 +COB plan-7 C5 0.020 +COB plan-7 N21 0.020 +COB plan-8 C35 0.020 +COB plan-8 C4 0.020 +COB plan-8 C5 0.020 +COB plan-8 C6 0.020 +COB plan-9 C5 0.020 +COB plan-9 C6 0.020 +COB plan-9 C7 0.020 +COB plan-9 N22 0.020 +COB plan-10 C37 0.020 +COB plan-10 C38 0.020 +COB plan-10 N40 0.020 +COB plan-10 O39 0.020 +COB plan-11 C38 0.020 +COB plan-11 H401 0.020 +COB plan-11 H402 0.020 +COB plan-11 N40 0.020 +COB plan-12 C42 0.020 +COB plan-12 C43 0.020 +COB plan-12 N45 0.020 +COB plan-12 O44 0.020 +COB plan-13 C43 0.020 +COB plan-13 H451 0.020 +COB plan-13 H452 0.020 +COB plan-13 N45 0.020 +COB plan-14 C10 0.020 +COB plan-14 C8 0.020 +COB plan-14 C9 0.020 +COB plan-14 N22 0.020 +COB plan-15 C10 0.020 +COB plan-15 C11 0.020 +COB plan-15 C9 0.020 +COB plan-15 H10 0.020 +COB plan-16 C10 0.020 +COB plan-16 C11 0.020 +COB plan-16 C12 0.020 +COB plan-16 N23 0.020 +COB plan-17 C49 0.020 +COB plan-17 C50 0.020 +COB plan-17 N52 0.020 +COB plan-17 O51 0.020 +COB plan-18 C50 0.020 +COB plan-18 H521 0.020 +COB plan-18 H522 0.020 +COB plan-18 N52 0.020 +COB plan-19 C13 0.020 +COB plan-19 C14 0.020 +COB plan-19 C15 0.020 +COB plan-19 N23 0.020 +COB plan-20 C14 0.020 +COB plan-20 C15 0.020 +COB plan-20 C16 0.020 +COB plan-20 C53 0.020 +COB plan-21 C15 0.020 +COB plan-21 C16 0.020 +COB plan-21 C17 0.020 +COB plan-21 N24 0.020 +COB plan-22 C56 0.020 +COB plan-22 C57 0.020 +COB plan-22 N59 0.020 +COB plan-22 O58 0.020 +COB plan-23 C1P 0.020 +COB plan-23 C57 0.020 +COB plan-23 H59 0.020 +COB plan-23 N59 0.020 +COB plan-24 C60 0.020 +COB plan-24 C61 0.020 +COB plan-24 N62 0.020 +COB plan-24 O63 0.020 +COB plan-25 C61 0.020 +COB plan-25 H621 0.020 +COB plan-25 H622 0.020 +COB plan-25 N62 0.020 +COB plan-26 C1 0.020 +COB plan-26 C18 0.020 +COB plan-26 C19 0.020 +COB plan-26 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +COB ring-1 N21 NO +COB ring-1 C1 NO +COB ring-1 C2 NO +COB ring-1 C3 NO +COB ring-1 C4 NO +COB ring-2 N22 NO +COB ring-2 C6 NO +COB ring-2 C7 NO +COB ring-2 C8 NO +COB ring-2 C9 NO +COB ring-3 N23 NO +COB ring-3 C11 NO +COB ring-3 C12 NO +COB ring-3 C13 NO +COB ring-3 C14 NO +COB ring-4 N24 NO +COB ring-4 C16 NO +COB ring-4 C17 NO +COB ring-4 C18 NO +COB ring-4 C19 NO +COB ring-5 C3R NO +COB ring-5 C2R NO +COB ring-5 C1R NO +COB ring-5 O6R NO +COB ring-5 C4R NO +COB ring-6 N1B YES +COB ring-6 C8B YES +COB ring-6 C2B YES +COB ring-6 N3B YES +COB ring-6 C9B YES +COB ring-7 C8B YES +COB ring-7 C9B YES +COB ring-7 C4B YES +COB ring-7 C5B YES +COB ring-7 C6B YES +COB ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +COB acedrg 290 "dictionary generator" +COB acedrg_database 12 "data source" +COB rdkit 2019.09.1 "Chemoinformatics tool" +COB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +COB servalcat 0.4.62 'optimization tool' diff --git a/c/COH.cif b/c/COH.cif index ffe9c2aee7..7702ce7f3c 100644 --- a/c/COH.cif +++ b/c/COH.cif @@ -7,91 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -COH COH 'PROTOPORPHYRIN IX CONTAINING CO ' NON-POLYMER 73 43 . +COH COH "PROTOPORPHYRIN IX CONTAINING CO" NON-POLYMER 72 42 . data_comp_COH + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COH O2D O OC -0.500 0.000 0.000 0.000 -COH CGD C C 0.000 -0.694 0.183 -1.025 -COH O1D O OC -0.500 -0.173 0.311 -2.155 -COH CBD C CH2 0.000 -2.204 0.293 -0.886 -COH HBD1 H H 0.000 -2.502 -0.237 0.021 -COH HBD2 H H 0.000 -2.661 -0.188 -1.754 -COH CAD C CH2 0.000 -2.664 1.733 -0.805 -COH HAD1 H H 0.000 -2.405 2.264 -1.724 -COH HAD2 H H 0.000 -2.196 2.231 0.046 -COH C3D C CR5 0.000 -4.154 1.730 -0.629 -COH C2D C CR5 0.000 -5.077 1.551 -1.615 -COH CMD C CH3 0.000 -4.911 1.480 -3.152 -COH HMD3 H H 0.000 -5.260 0.543 -3.511 -COH HMD2 H H 0.000 -5.470 2.256 -3.614 -COH HMD1 H H 0.000 -3.887 1.589 -3.412 -COH C1D C CR5 0.000 -6.395 1.434 -0.886 -COH CHD C C1 0.000 -7.672 1.262 -1.526 -COH HHD H H 0.000 -7.664 1.277 -2.603 -COH C4D C CR5 0.000 -4.876 1.764 0.625 -COH CHA C C1 0.000 -4.292 1.994 1.842 -COH HHA H H 0.000 -3.242 2.235 1.852 -COH ND N NR5 0.000 -6.265 1.575 0.379 -COH CO CO CO 0.000 -7.733 1.484 1.867 -COH NB N NR5 0.000 -9.084 1.364 3.187 -COH C4B C CR5 0.000 -9.210 2.163 4.233 -COH C3B C CR5 0.000 -10.444 1.892 4.959 -COH CAB C C1 0.000 -10.821 2.487 6.197 -COH HAB H H 0.000 -10.056 2.690 6.926 -COH CBB C C2 0.000 -12.132 2.814 6.501 -COH HBB2 H H 0.000 -12.394 3.268 7.457 -COH HBB1 H H 0.000 -12.940 2.626 5.793 -COH C2B C CR5 0.000 -11.089 0.879 4.299 -COH CMB C CH3 0.000 -12.365 0.030 4.623 -COH HMB3 H H 0.000 -13.018 0.013 3.783 -COH HMB2 H H 0.000 -12.090 -0.970 4.862 -COH HMB1 H H 0.000 -12.884 0.449 5.451 -COH C1B C CR5 0.000 -10.189 0.568 3.245 -COH CHB C C1 0.000 -10.501 -0.410 2.252 -COH HHB H H 0.000 -11.068 -1.045 1.594 -COH NC N NR5 0.000 -9.067 1.151 0.388 -COH C4C C CR5 0.000 -8.868 1.084 -0.953 -COH C3C C CR5 0.000 -9.982 0.627 -1.691 -COH CAC C C1 0.000 -9.938 0.223 -3.073 -COH HAC H H 0.000 -9.029 0.309 -3.645 -COH CBC C C2 0.000 -11.127 -0.294 -3.665 -COH HBC2 H H 0.000 -11.160 -0.619 -4.714 -COH HBC1 H H 0.000 -12.064 -0.389 -3.099 -COH C2C C CR5 0.000 -11.001 0.530 -0.710 -COH CMC C CH3 0.000 -12.494 0.252 -0.773 -COH HMC3 H H 0.000 -12.734 -0.554 -0.128 -COH HMC2 H H 0.000 -13.030 1.115 -0.469 -COH HMC1 H H 0.000 -12.769 0.001 -1.766 -COH C1C C CR5 0.000 -10.364 0.897 0.534 -COH CHC C C1 0.000 -10.951 0.955 1.763 -COH HHC H H 0.000 -11.961 0.611 1.912 -COH NA N NR5 0.000 -6.369 1.741 3.194 -COH C4A C CR5 0.000 -6.540 1.780 4.588 -COH C3A C CR5 0.000 -5.295 1.989 5.323 -COH CMA C CH3 0.000 -5.255 2.166 6.827 -COH HMA3 H H 0.000 -4.553 1.491 7.244 -COH HMA2 H H 0.000 -4.970 3.160 7.060 -COH HMA1 H H 0.000 -6.214 1.971 7.233 -COH C2A C CR5 0.000 -4.312 2.134 4.398 -COH C1A C CR5 0.000 -4.953 1.940 3.078 -COH CAA C CH2 0.000 -2.847 2.453 4.558 -COH HAA1 H H 0.000 -2.374 2.191 3.609 -COH HAA2 H H 0.000 -2.476 1.791 5.343 -COH CBA C CH2 0.000 -2.518 3.890 4.908 -COH HBA1 H H 0.000 -1.433 4.007 4.890 -COH HBA2 H H 0.000 -2.888 4.091 5.915 -COH CGA C C 0.000 -3.150 4.863 3.932 -COH O1A O OC -0.500 -2.707 4.906 2.763 -COH O2A O OC -0.500 -4.127 5.541 4.319 +COH CO CO CO CO 2.00 14.861 27.830 4.811 +COH CHA CHA C C1 0 16.483 30.692 5.193 +COH CHB CHB C C1 0 13.433 28.089 7.795 +COH CHC CHC C C1 0 14.522 24.526 4.766 +COH CHD CHD C C1 0 15.075 28.001 1.487 +COH NA NA N NRD5 0 14.923 29.207 6.272 +COH C1A C1A C CR5 0 15.750 30.282 6.312 +COH C2A C2A C CR5 0 15.678 30.865 7.563 +COH C3A C3A C CR5 0 14.798 30.122 8.300 +COH C4A C4A C CR5 0 14.318 29.127 7.485 +COH CMA CMA C CH3 0 14.422 30.379 9.737 +COH CAA CAA C CH2 0 16.439 32.080 8.030 +COH CBA CBA C CH2 0 15.698 33.408 7.898 +COH CGA CGA C C 0 15.277 33.781 6.479 +COH O1A O1A O O 0 16.118 34.345 5.747 +COH O2A O2A O OC -1 14.113 33.504 6.122 +COH NB NB N NRD5 -1 14.099 26.507 6.111 +COH C1B C1B C CR5 0 13.462 26.790 7.272 +COH C2B C2B C CR5 0 12.948 25.624 7.835 +COH C3B C3B C CR5 0 13.282 24.549 6.969 +COH C4B C4B C CR5 0 13.987 25.136 5.920 +COH CMB CMB C CH3 0 12.183 25.527 9.126 +COH CAB CAB C C1 0 12.951 23.099 7.038 +COH CBB CBB C C2 0 12.604 22.294 8.018 +COH NC NC N NRD5 0 14.792 26.458 3.344 +COH C1C C1C C CR5 0 14.709 25.115 3.510 +COH C2C C2C C CR5 0 14.760 24.482 2.273 +COH C3C C3C C CR5 0 14.939 25.477 1.285 +COH C4C C4C C CR5 0 14.899 26.687 1.975 +COH CMC CMC C CH3 0 14.691 23.001 2.014 +COH CAC CAC C C1 0 15.032 25.191 -0.171 +COH CBC CBC C C2 0 14.741 25.899 -1.235 +COH ND ND N NRD5 -1 15.680 29.134 3.527 +COH C1D C1D C CR5 0 15.588 29.113 2.170 +COH C2D C2D C CR5 0 16.102 30.283 1.663 +COH C3D C3D C CR5 0 16.508 31.043 2.722 +COH C4D C4D C CR5 0 16.268 30.309 3.865 +COH CMD CMD C CH3 0 16.211 30.684 0.214 +COH CAD CAD C CH2 0 17.127 32.416 2.663 +COH CBD CBD C CH2 0 18.652 32.419 2.602 +COH CGD CGD C C 0 19.279 33.809 2.538 +COH O1D O1D O O 0 19.610 34.252 1.418 +COH O2D O2D O OC -1 19.429 34.434 3.609 +COH HHA HHA H H 0 17.100 31.396 5.326 +COH HHB HHB H H 0 12.861 28.234 8.535 +COH HHC HHC H H 0 14.626 23.586 4.811 +COH HHD HHD H H 0 14.946 28.105 0.557 +COH HMA1 HMA1 H H 0 13.616 29.892 9.966 +COH HMA2 HMA2 H H 0 14.259 31.327 9.871 +COH HMA3 HMA3 H H 0 15.145 30.093 10.318 +COH HAA1 HAA1 H H 0 17.281 32.146 7.529 +COH HAA2 HAA2 H H 0 16.699 31.961 8.970 +COH HBA1 HBA1 H H 0 16.274 34.126 8.250 +COH HBA2 HBA2 H H 0 14.891 33.376 8.463 +COH HMB1 HMB1 H H 0 11.556 24.788 9.080 +COH HMB2 HMB2 H H 0 11.687 26.347 9.281 +COH HMB3 HMB3 H H 0 12.800 25.380 9.861 +COH HAB HAB H H 0 13.061 22.625 6.229 +COH HBB1 HBB1 H H 0 12.445 21.382 7.839 +COH HBB2 HBB2 H H 0 12.506 22.623 8.895 +COH HMC1 HMC1 H H 0 14.223 22.832 1.180 +COH HMC2 HMC2 H H 0 14.213 22.559 2.733 +COH HMC3 HMC3 H H 0 15.590 22.639 1.956 +COH HAC HAC H H 0 15.289 24.311 -0.396 +COH HBC1 HBC1 H H 0 14.865 25.528 -2.093 +COH HBC2 HBC2 H H 0 14.415 26.779 -1.148 +COH HMD1 HMD1 H H 0 15.865 31.584 0.096 +COH HMD2 HMD2 H H 0 15.700 30.077 -0.343 +COH HMD3 HMD3 H H 0 17.142 30.662 -0.060 +COH HAD1 HAD1 H H 0 16.847 32.930 3.452 +COH HAD2 HAD2 H H 0 16.780 32.904 1.884 +COH HBD1 HBD1 H H 0 18.939 31.909 1.810 +COH HBD2 HBD2 H H 0 19.001 31.954 3.397 loop_ _chem_comp_tree.comp_id @@ -99,177 +101,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -COH O2D n/a CGD START -COH CGD O2D CBD . -COH O1D CGD . . -COH CBD CGD CAD . -COH HBD1 CBD . . -COH HBD2 CBD . . -COH CAD CBD C3D . -COH HAD1 CAD . . -COH HAD2 CAD . . -COH C3D CAD C4D . -COH C2D C3D C1D . -COH CMD C2D HMD1 . -COH HMD3 CMD . . -COH HMD2 CMD . . -COH HMD1 CMD . . -COH C1D C2D CHD . -COH CHD C1D HHD . -COH HHD CHD . . -COH C4D C3D ND . -COH CHA C4D HHA . -COH HHA CHA . . -COH ND C4D CO . -COH CO ND NA . -COH NB CO C4B . -COH C4B NB C3B . -COH C3B C4B C2B . -COH CAB C3B CBB . -COH HAB CAB . . -COH CBB CAB HBB1 . -COH HBB2 CBB . . -COH HBB1 CBB . . -COH C2B C3B C1B . -COH CMB C2B HMB1 . -COH HMB3 CMB . . -COH HMB2 CMB . . -COH HMB1 CMB . . -COH C1B C2B CHB . -COH CHB C1B HHB . -COH HHB CHB . . -COH NC CO C4C . -COH C4C NC C3C . -COH C3C C4C C2C . -COH CAC C3C CBC . -COH HAC CAC . . -COH CBC CAC HBC1 . -COH HBC2 CBC . . -COH HBC1 CBC . . -COH C2C C3C C1C . -COH CMC C2C HMC1 . -COH HMC3 CMC . . -COH HMC2 CMC . . -COH HMC1 CMC . . -COH C1C C2C CHC . -COH CHC C1C HHC . -COH HHC CHC . . -COH NA CO C4A . -COH C4A NA C3A . -COH C3A C4A C2A . -COH CMA C3A HMA1 . -COH HMA3 CMA . . -COH HMA2 CMA . . -COH HMA1 CMA . . -COH C2A C3A CAA . -COH C1A C2A . . -COH CAA C2A CBA . -COH HAA1 CAA . . -COH HAA2 CAA . . -COH CBA CAA CGA . -COH HBA1 CBA . . -COH HBA2 CBA . . -COH CGA CBA O2A . -COH O1A CGA . . -COH O2A CGA . END -COH CHA C1A . ADD -COH CHB C4A . ADD -COH CHC C4B . ADD -COH CHD C4C . ADD -COH NA C1A . ADD -COH NB C1B . ADD -COH NC C1C . ADD -COH ND C1D . ADD +COH O2D n/a CGD START +COH CGD O2D CBD . +COH O1D CGD . . +COH CBD CGD CAD . +COH HBD1 CBD . . +COH HBD2 CBD . . +COH CAD CBD C3D . +COH HAD1 CAD . . +COH HAD2 CAD . . +COH C3D CAD C4D . +COH C2D C3D C1D . +COH CMD C2D HMD1 . +COH HMD3 CMD . . +COH HMD2 CMD . . +COH HMD1 CMD . . +COH C1D C2D CHD . +COH CHD C1D HHD . +COH HHD CHD . . +COH C4D C3D ND . +COH CHA C4D HHA . +COH HHA CHA . . +COH ND C4D CO . +COH CO ND NA . +COH NB CO C4B . +COH C4B NB C3B . +COH C3B C4B C2B . +COH CAB C3B CBB . +COH HAB CAB . . +COH CBB CAB HBB1 . +COH HBB2 CBB . . +COH HBB1 CBB . . +COH C2B C3B C1B . +COH CMB C2B HMB1 . +COH HMB3 CMB . . +COH HMB2 CMB . . +COH HMB1 CMB . . +COH C1B C2B CHB . +COH CHB C1B HHB . +COH HHB CHB . . +COH NC CO C4C . +COH C4C NC C3C . +COH C3C C4C C2C . +COH CAC C3C CBC . +COH HAC CAC . . +COH CBC CAC HBC1 . +COH HBC2 CBC . . +COH HBC1 CBC . . +COH C2C C3C C1C . +COH CMC C2C HMC1 . +COH HMC3 CMC . . +COH HMC2 CMC . . +COH HMC1 CMC . . +COH C1C C2C CHC . +COH CHC C1C HHC . +COH HHC CHC . . +COH NA CO C4A . +COH C4A NA C3A . +COH C3A C4A C2A . +COH CMA C3A HMA1 . +COH HMA3 CMA . . +COH HMA2 CMA . . +COH HMA1 CMA . . +COH C2A C3A CAA . +COH C1A C2A . . +COH CAA C2A CBA . +COH HAA1 CAA . . +COH HAA2 CAA . . +COH CBA CAA CGA . +COH HBA1 CBA . . +COH HBA2 CBA . . +COH CGA CBA O2A . +COH O1A CGA . . +COH O2A CGA . END +COH CHA C1A . ADD +COH CHB C4A . ADD +COH CHC C4B . ADD +COH CHD C4C . ADD +COH NA C1A . ADD +COH NB C1B . ADD +COH NC C1C . ADD +COH ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +COH CHA C(C[5a]C[5a]N[5a])2(H) +COH CHB C(C[5a]C[5a]N[5a])2(H) +COH CHC C(C[5a]C[5a]N[5a])2(H) +COH CHD C(C[5a]C[5a]N[5a])2(H) +COH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +COH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +COH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +COH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH CMA C(C[5a]C[5a]2)(H)3 +COH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +COH CBA C(CC[5a]HH)(COO)(H)2 +COH CGA C(CCHH)(O)2 +COH O1A O(CCO) +COH O2A O(CCO) +COH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +COH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +COH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +COH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +COH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH CMB C(C[5a]C[5a]2)(H)3 +COH CAB C(C[5a]C[5a]2)(CHH)(H) +COH CBB C(CC[5a]H)(H)2 +COH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +COH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +COH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +COH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +COH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH CMC C(C[5a]C[5a]2)(H)3 +COH CAC C(C[5a]C[5a]2)(CHH)(H) +COH CBC C(CC[5a]H)(H)2 +COH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +COH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +COH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +COH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +COH CMD C(C[5a]C[5a]2)(H)3 +COH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +COH CBD C(CC[5a]HH)(COO)(H)2 +COH CGD C(CCHH)(O)2 +COH O1D O(CCO) +COH O2D O(CCO) +COH HHA H(CC[5a]2) +COH HHB H(CC[5a]2) +COH HHC H(CC[5a]2) +COH HHD H(CC[5a]2) +COH HMA1 H(CC[5a]HH) +COH HMA2 H(CC[5a]HH) +COH HMA3 H(CC[5a]HH) +COH HAA1 H(CC[5a]CH) +COH HAA2 H(CC[5a]CH) +COH HBA1 H(CCCH) +COH HBA2 H(CCCH) +COH HMB1 H(CC[5a]HH) +COH HMB2 H(CC[5a]HH) +COH HMB3 H(CC[5a]HH) +COH HAB H(CC[5a]C) +COH HBB1 H(CCH) +COH HBB2 H(CCH) +COH HMC1 H(CC[5a]HH) +COH HMC2 H(CC[5a]HH) +COH HMC3 H(CC[5a]HH) +COH HAC H(CC[5a]C) +COH HBC1 H(CCH) +COH HBC2 H(CCH) +COH HMD1 H(CC[5a]HH) +COH HMD2 H(CC[5a]HH) +COH HMD3 H(CC[5a]HH) +COH HAD1 H(CC[5a]CH) +COH HAD2 H(CC[5a]CH) +COH HBD1 H(CCCH) +COH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COH NA CO single 1.890 0.020 1.890 0.020 -COH NB CO single 1.890 0.020 1.890 0.020 -COH NC CO single 1.890 0.020 1.890 0.020 -COH CO ND single 1.890 0.020 1.890 0.020 -COH CHA C1A double 1.483 0.020 1.483 0.020 -COH CHA C4D single 1.483 0.020 1.483 0.020 -COH HHA CHA single 1.082 0.013 0.975 0.010 -COH CHB C4A single 1.483 0.020 1.483 0.020 -COH CHB C1B double 1.483 0.020 1.483 0.020 -COH HHB CHB single 1.082 0.013 0.975 0.010 -COH CHC C4B double 1.483 0.020 1.483 0.020 -COH CHC C1C single 1.483 0.020 1.483 0.020 -COH HHC CHC single 1.082 0.013 0.975 0.010 -COH CHD C4C double 1.483 0.020 1.483 0.020 -COH CHD C1D single 1.483 0.020 1.483 0.020 -COH HHD CHD single 1.082 0.013 0.975 0.010 -COH NA C1A single 1.337 0.020 1.337 0.020 -COH C4A NA double 1.337 0.020 1.337 0.020 -COH C1A C2A single 1.490 0.020 1.490 0.020 -COH C2A C3A double 1.490 0.020 1.490 0.020 -COH CAA C2A single 1.510 0.020 1.510 0.020 -COH C3A C4A single 1.490 0.020 1.490 0.020 -COH CMA C3A single 1.506 0.020 1.506 0.020 -COH HMA1 CMA single 1.089 0.010 0.989 0.005 -COH HMA2 CMA single 1.089 0.010 0.989 0.005 -COH HMA3 CMA single 1.089 0.010 0.989 0.005 -COH CBA CAA single 1.524 0.020 1.524 0.020 -COH HAA1 CAA single 1.089 0.010 0.989 0.005 -COH HAA2 CAA single 1.089 0.010 0.989 0.005 -COH CGA CBA single 1.510 0.020 1.510 0.020 -COH HBA1 CBA single 1.089 0.010 0.989 0.005 -COH HBA2 CBA single 1.089 0.010 0.989 0.005 -COH O1A CGA deloc 1.250 0.020 1.250 0.020 -COH O2A CGA deloc 1.250 0.020 1.250 0.020 -COH NB C1B single 1.337 0.020 1.337 0.020 -COH C4B NB single 1.337 0.020 1.337 0.020 -COH C1B C2B single 1.490 0.020 1.490 0.020 -COH C2B C3B double 1.490 0.020 1.490 0.020 -COH CMB C2B single 1.506 0.020 1.506 0.020 -COH C3B C4B single 1.490 0.020 1.490 0.020 -COH CAB C3B single 1.483 0.020 1.483 0.020 -COH HMB1 CMB single 1.089 0.010 0.989 0.005 -COH HMB2 CMB single 1.089 0.010 0.989 0.005 -COH HMB3 CMB single 1.089 0.010 0.989 0.005 -COH CBB CAB double 1.320 0.020 1.320 0.020 -COH HAB CAB single 1.082 0.013 0.975 0.010 -COH HBB1 CBB single 1.082 0.013 0.975 0.010 -COH HBB2 CBB single 1.082 0.013 0.975 0.010 -COH NC C1C double 1.337 0.020 1.337 0.020 -COH C4C NC single 1.337 0.020 1.337 0.020 -COH C1C C2C single 1.490 0.020 1.490 0.020 -COH C2C C3C double 1.490 0.020 1.490 0.020 -COH CMC C2C single 1.506 0.020 1.506 0.020 -COH C3C C4C single 1.490 0.020 1.490 0.020 -COH CAC C3C single 1.483 0.020 1.483 0.020 -COH HMC1 CMC single 1.089 0.010 0.989 0.005 -COH HMC2 CMC single 1.089 0.010 0.989 0.005 -COH HMC3 CMC single 1.089 0.010 0.989 0.005 -COH CBC CAC double 1.320 0.020 1.320 0.020 -COH HAC CAC single 1.082 0.013 0.975 0.010 -COH HBC1 CBC single 1.082 0.013 0.975 0.010 -COH HBC2 CBC single 1.082 0.013 0.975 0.010 -COH ND C1D single 1.337 0.020 1.337 0.020 -COH ND C4D single 1.337 0.020 1.337 0.020 -COH C1D C2D double 1.490 0.020 1.490 0.020 -COH C2D C3D single 1.490 0.020 1.490 0.020 -COH CMD C2D single 1.506 0.020 1.506 0.020 -COH C4D C3D double 1.490 0.020 1.490 0.020 -COH C3D CAD single 1.510 0.020 1.510 0.020 -COH HMD1 CMD single 1.089 0.010 0.989 0.005 -COH HMD2 CMD single 1.089 0.010 0.989 0.005 -COH HMD3 CMD single 1.089 0.010 0.989 0.005 -COH CAD CBD single 1.524 0.020 1.524 0.020 -COH HAD1 CAD single 1.089 0.010 0.989 0.005 -COH HAD2 CAD single 1.089 0.010 0.989 0.005 -COH CBD CGD single 1.510 0.020 1.510 0.020 -COH HBD1 CBD single 1.089 0.010 0.989 0.005 -COH HBD2 CBD single 1.089 0.010 0.989 0.005 -COH O1D CGD deloc 1.250 0.020 1.250 0.020 -COH CGD O2D deloc 1.250 0.020 1.250 0.020 +COH CO NA SING n 1.97 0.03 1.97 0.03 +COH CO NB SING n 1.97 0.03 1.97 0.03 +COH CO NC SING n 1.97 0.03 1.97 0.03 +COH CO ND SING n 1.97 0.03 1.97 0.03 +COH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +COH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +COH CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +COH CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +COH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +COH CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +COH CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +COH CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +COH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +COH NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +COH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +COH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +COH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +COH C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +COH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +COH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +COH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +COH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +COH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +COH NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +COH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +COH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +COH C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +COH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +COH C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +COH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +COH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +COH NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +COH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +COH C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +COH C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +COH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +COH C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +COH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +COH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +COH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +COH ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +COH C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +COH C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +COH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +COH C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +COH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +COH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +COH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +COH CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +COH CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +COH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +COH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +COH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +COH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +COH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +COH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +COH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +COH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +COH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +COH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +COH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +COH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +COH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +COH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +COH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +COH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +COH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +COH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +COH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +358,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -COH O2D CGD O1D 123.000 3.000 -COH O2D CGD CBD 118.500 3.000 -COH O1D CGD CBD 118.500 3.000 -COH CGD CBD HBD1 109.470 3.000 -COH CGD CBD HBD2 109.470 3.000 -COH CGD CBD CAD 109.470 3.000 -COH HBD1 CBD HBD2 107.900 3.000 -COH HBD1 CBD CAD 109.470 3.000 -COH HBD2 CBD CAD 109.470 3.000 -COH CBD CAD HAD1 109.470 3.000 -COH CBD CAD HAD2 109.470 3.000 -COH CBD CAD C3D 109.470 3.000 -COH HAD1 CAD HAD2 107.900 3.000 -COH HAD1 CAD C3D 109.470 3.000 -COH HAD2 CAD C3D 109.470 3.000 -COH CAD C3D C2D 126.000 3.000 -COH CAD C3D C4D 126.000 3.000 -COH C2D C3D C4D 108.000 3.000 -COH C3D C2D CMD 126.000 3.000 -COH C3D C2D C1D 108.000 3.000 -COH CMD C2D C1D 126.000 3.000 -COH C2D CMD HMD3 109.470 3.000 -COH C2D CMD HMD2 109.470 3.000 -COH C2D CMD HMD1 109.470 3.000 -COH HMD3 CMD HMD2 109.470 3.000 -COH HMD3 CMD HMD1 109.470 3.000 -COH HMD2 CMD HMD1 109.470 3.000 -COH C2D C1D CHD 117.000 3.000 -COH C2D C1D ND 108.000 3.000 -COH CHD C1D ND 108.000 3.000 -COH C1D CHD HHD 120.000 3.000 -COH C1D CHD C4C 120.000 3.000 -COH HHD CHD C4C 120.000 3.000 -COH C3D C4D CHA 117.000 3.000 -COH C3D C4D ND 108.000 3.000 -COH CHA C4D ND 108.000 3.000 -COH C4D CHA HHA 120.000 3.000 -COH C4D CHA C1A 120.000 3.000 -COH HHA CHA C1A 120.000 3.000 -COH C4D ND CO 126.000 3.000 -COH C4D ND C1D 108.000 3.000 -COH CO ND C1D 126.000 3.000 -COH ND CO NB 180.000 3.000 -COH ND CO NC 90.000 3.000 -COH ND CO NA 90.000 3.000 -COH NB CO NC 90.000 3.000 -COH NB CO NA 90.000 3.000 -COH NC CO NA 180.000 3.000 -COH CO NB C4B 126.000 3.000 -COH CO NB C1B 126.000 3.000 -COH C4B NB C1B 108.000 3.000 -COH NB C4B C3B 108.000 3.000 -COH NB C4B CHC 108.000 3.000 -COH C3B C4B CHC 117.000 3.000 -COH C4B C3B CAB 117.000 3.000 -COH C4B C3B C2B 108.000 3.000 -COH CAB C3B C2B 117.000 3.000 -COH C3B CAB HAB 120.000 3.000 -COH C3B CAB CBB 120.000 3.000 -COH HAB CAB CBB 120.000 3.000 -COH CAB CBB HBB2 120.000 3.000 -COH CAB CBB HBB1 120.000 3.000 -COH HBB2 CBB HBB1 120.000 3.000 -COH C3B C2B CMB 126.000 3.000 -COH C3B C2B C1B 108.000 3.000 -COH CMB C2B C1B 126.000 3.000 -COH C2B CMB HMB3 109.470 3.000 -COH C2B CMB HMB2 109.470 3.000 -COH C2B CMB HMB1 109.470 3.000 -COH HMB3 CMB HMB2 109.470 3.000 -COH HMB3 CMB HMB1 109.470 3.000 -COH HMB2 CMB HMB1 109.470 3.000 -COH C2B C1B CHB 117.000 3.000 -COH C2B C1B NB 108.000 3.000 -COH CHB C1B NB 108.000 3.000 -COH C1B CHB HHB 120.000 3.000 -COH C1B CHB C4A 120.000 3.000 -COH HHB CHB C4A 120.000 3.000 -COH CO NC C4C 126.000 3.000 -COH CO NC C1C 126.000 3.000 -COH C4C NC C1C 108.000 3.000 -COH NC C4C C3C 108.000 3.000 -COH NC C4C CHD 108.000 3.000 -COH C3C C4C CHD 117.000 3.000 -COH C4C C3C CAC 117.000 3.000 -COH C4C C3C C2C 108.000 3.000 -COH CAC C3C C2C 117.000 3.000 -COH C3C CAC HAC 120.000 3.000 -COH C3C CAC CBC 120.000 3.000 -COH HAC CAC CBC 120.000 3.000 -COH CAC CBC HBC2 120.000 3.000 -COH CAC CBC HBC1 120.000 3.000 -COH HBC2 CBC HBC1 120.000 3.000 -COH C3C C2C CMC 126.000 3.000 -COH C3C C2C C1C 108.000 3.000 -COH CMC C2C C1C 126.000 3.000 -COH C2C CMC HMC3 109.470 3.000 -COH C2C CMC HMC2 109.470 3.000 -COH C2C CMC HMC1 109.470 3.000 -COH HMC3 CMC HMC2 109.470 3.000 -COH HMC3 CMC HMC1 109.470 3.000 -COH HMC2 CMC HMC1 109.470 3.000 -COH C2C C1C CHC 117.000 3.000 -COH C2C C1C NC 108.000 3.000 -COH CHC C1C NC 108.000 3.000 -COH C1C CHC HHC 120.000 3.000 -COH C1C CHC C4B 120.000 3.000 -COH HHC CHC C4B 120.000 3.000 -COH CO NA C4A 126.000 3.000 -COH CO NA C1A 126.000 3.000 -COH C4A NA C1A 108.000 3.000 -COH NA C4A C3A 108.000 3.000 -COH NA C4A CHB 108.000 3.000 -COH C3A C4A CHB 117.000 3.000 -COH C4A C3A CMA 126.000 3.000 -COH C4A C3A C2A 108.000 3.000 -COH CMA C3A C2A 126.000 3.000 -COH C3A CMA HMA3 109.470 3.000 -COH C3A CMA HMA2 109.470 3.000 -COH C3A CMA HMA1 109.470 3.000 -COH HMA3 CMA HMA2 109.470 3.000 -COH HMA3 CMA HMA1 109.470 3.000 -COH HMA2 CMA HMA1 109.470 3.000 -COH C3A C2A C1A 108.000 3.000 -COH C3A C2A CAA 126.000 3.000 -COH C1A C2A CAA 126.000 3.000 -COH C2A C1A CHA 117.000 3.000 -COH C2A C1A NA 108.000 3.000 -COH CHA C1A NA 108.000 3.000 -COH C2A CAA HAA1 109.470 3.000 -COH C2A CAA HAA2 109.470 3.000 -COH C2A CAA CBA 109.470 3.000 -COH HAA1 CAA HAA2 107.900 3.000 -COH HAA1 CAA CBA 109.470 3.000 -COH HAA2 CAA CBA 109.470 3.000 -COH CAA CBA HBA1 109.470 3.000 -COH CAA CBA HBA2 109.470 3.000 -COH CAA CBA CGA 109.470 3.000 -COH HBA1 CBA HBA2 107.900 3.000 -COH HBA1 CBA CGA 109.470 3.000 -COH HBA2 CBA CGA 109.470 3.000 -COH CBA CGA O1A 118.500 3.000 -COH CBA CGA O2A 118.500 3.000 -COH O1A CGA O2A 123.000 3.000 +COH C1A CHA C4D 124.237 3.00 +COH C1A CHA HHA 117.882 3.00 +COH C4D CHA HHA 117.882 3.00 +COH C4A CHB C1B 124.237 3.00 +COH C4A CHB HHB 117.882 3.00 +COH C1B CHB HHB 117.882 3.00 +COH C4B CHC C1C 124.237 3.00 +COH C4B CHC HHC 117.882 3.00 +COH C1C CHC HHC 117.882 3.00 +COH C4C CHD C1D 124.237 3.00 +COH C4C CHD HHD 117.882 3.00 +COH C1D CHD HHD 117.882 3.00 +COH C1A NA C4A 105.249 3.00 +COH CHA C1A NA 122.751 3.00 +COH CHA C1A C2A 128.506 3.00 +COH NA C1A C2A 108.743 1.50 +COH C1A C2A C3A 108.632 3.00 +COH C1A C2A CAA 125.377 3.00 +COH C3A C2A CAA 125.990 1.50 +COH C2A C3A C4A 108.632 3.00 +COH C2A C3A CMA 124.744 3.00 +COH C4A C3A CMA 126.624 1.50 +COH CHB C4A NA 122.751 3.00 +COH CHB C4A C3A 128.506 3.00 +COH NA C4A C3A 108.743 1.50 +COH C3A CMA HMA1 109.572 1.50 +COH C3A CMA HMA2 109.572 1.50 +COH C3A CMA HMA3 109.572 1.50 +COH HMA1 CMA HMA2 109.322 1.87 +COH HMA1 CMA HMA3 109.322 1.87 +COH HMA2 CMA HMA3 109.322 1.87 +COH C2A CAA CBA 113.932 3.00 +COH C2A CAA HAA1 109.001 1.50 +COH C2A CAA HAA2 109.001 1.50 +COH CBA CAA HAA1 108.631 1.50 +COH CBA CAA HAA2 108.631 1.50 +COH HAA1 CAA HAA2 107.419 2.31 +COH CAA CBA CGA 114.716 3.00 +COH CAA CBA HBA1 108.790 1.50 +COH CAA CBA HBA2 108.790 1.50 +COH CGA CBA HBA1 108.586 1.50 +COH CGA CBA HBA2 108.586 1.50 +COH HBA1 CBA HBA2 107.505 1.50 +COH CBA CGA O1A 117.968 3.00 +COH CBA CGA O2A 117.968 3.00 +COH O1A CGA O2A 124.063 1.82 +COH C1B NB C4B 105.796 3.00 +COH CHB C1B NB 122.477 3.00 +COH CHB C1B C2B 128.232 3.00 +COH NB C1B C2B 109.291 1.50 +COH C1B C2B C3B 108.186 3.00 +COH C1B C2B CMB 126.778 1.50 +COH C3B C2B CMB 125.036 3.00 +COH C2B C3B C4B 107.432 3.00 +COH C2B C3B CAB 125.770 3.00 +COH C4B C3B CAB 126.798 3.00 +COH CHC C4B NB 121.757 3.00 +COH CHC C4B C3B 128.949 3.00 +COH NB C4B C3B 109.294 2.29 +COH C2B CMB HMB1 109.572 1.50 +COH C2B CMB HMB2 109.572 1.50 +COH C2B CMB HMB3 109.572 1.50 +COH HMB1 CMB HMB2 109.322 1.87 +COH HMB1 CMB HMB3 109.322 1.87 +COH HMB2 CMB HMB3 109.322 1.87 +COH C3B CAB CBB 127.109 3.00 +COH C3B CAB HAB 116.019 1.61 +COH CBB CAB HAB 116.872 2.59 +COH CAB CBB HBB1 119.970 1.50 +COH CAB CBB HBB2 119.970 1.50 +COH HBB1 CBB HBB2 120.061 1.50 +COH C1C NC C4C 105.796 3.00 +COH CHC C1C NC 122.477 3.00 +COH CHC C1C C2C 128.232 3.00 +COH NC C1C C2C 109.291 1.50 +COH C1C C2C C3C 108.186 3.00 +COH C1C C2C CMC 126.778 1.50 +COH C3C C2C CMC 125.036 3.00 +COH C2C C3C C4C 107.432 3.00 +COH C2C C3C CAC 125.770 3.00 +COH C4C C3C CAC 126.798 3.00 +COH CHD C4C NC 121.757 3.00 +COH CHD C4C C3C 128.949 3.00 +COH NC C4C C3C 109.294 2.29 +COH C2C CMC HMC1 109.572 1.50 +COH C2C CMC HMC2 109.572 1.50 +COH C2C CMC HMC3 109.572 1.50 +COH HMC1 CMC HMC2 109.322 1.87 +COH HMC1 CMC HMC3 109.322 1.87 +COH HMC2 CMC HMC3 109.322 1.87 +COH C3C CAC CBC 127.109 3.00 +COH C3C CAC HAC 116.019 1.61 +COH CBC CAC HAC 116.872 2.59 +COH CAC CBC HBC1 119.970 1.50 +COH CAC CBC HBC2 119.970 1.50 +COH HBC1 CBC HBC2 120.061 1.50 +COH C1D ND C4D 105.249 3.00 +COH CHD C1D ND 122.751 3.00 +COH CHD C1D C2D 128.506 3.00 +COH ND C1D C2D 108.743 1.50 +COH C1D C2D C3D 108.632 3.00 +COH C1D C2D CMD 126.624 1.50 +COH C3D C2D CMD 124.744 3.00 +COH C2D C3D C4D 108.632 3.00 +COH C2D C3D CAD 125.990 1.50 +COH C4D C3D CAD 125.377 3.00 +COH CHA C4D ND 122.751 3.00 +COH CHA C4D C3D 128.506 3.00 +COH ND C4D C3D 108.743 1.50 +COH C2D CMD HMD1 109.572 1.50 +COH C2D CMD HMD2 109.572 1.50 +COH C2D CMD HMD3 109.572 1.50 +COH HMD1 CMD HMD2 109.322 1.87 +COH HMD1 CMD HMD3 109.322 1.87 +COH HMD2 CMD HMD3 109.322 1.87 +COH C3D CAD CBD 113.932 3.00 +COH C3D CAD HAD1 109.001 1.50 +COH C3D CAD HAD2 109.001 1.50 +COH CBD CAD HAD1 108.631 1.50 +COH CBD CAD HAD2 108.631 1.50 +COH HAD1 CAD HAD2 107.419 2.31 +COH CAD CBD CGD 114.716 3.00 +COH CAD CBD HBD1 108.790 1.50 +COH CAD CBD HBD2 108.790 1.50 +COH CGD CBD HBD1 108.586 1.50 +COH CGD CBD HBD2 108.586 1.50 +COH HBD1 CBD HBD2 107.505 1.50 +COH CBD CGD O1D 117.968 3.00 +COH CBD CGD O2D 117.968 3.00 +COH O1D CGD O2D 124.063 1.82 +COH NA CO ND 90.036 4.234 +COH NA CO NB 90.036 4.234 +COH NA CO NC 180.0 6.45 +COH ND CO NB 180.0 6.45 +COH ND CO NC 90.036 4.234 +COH NB CO NC 90.036 4.234 loop_ _chem_comp_tor.comp_id @@ -433,151 +505,194 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COH var_1 O2D CGD CBD CAD 95.752 20.000 3 -COH var_2 CGD CBD CAD C3D -178.305 20.000 3 -COH var_3 CBD CAD C3D C4D 92.797 20.000 2 -COH CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -COH var_4 C3D C2D CMD HMD1 0.373 20.000 1 -COH CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -COH var_5 C2D C1D CHD C4C 180.000 20.000 1 -COH var_6 C1D CHD C4C NC 0.000 20.000 1 -COH CONST_3 CAD C3D C4D ND 180.000 0.000 0 -COH var_7 C3D C4D CHA C1A 180.000 20.000 1 -COH var_8 C4D CHA C1A C2A 180.000 20.000 1 -COH CONST_4 C3D C4D ND CO 180.000 0.000 0 -COH CONST_5 C4D ND C1D C2D 0.000 0.000 0 -COH var_9 C1D ND CO NC 0.000 20.000 1 -COH var_10 C4B NB CO NC 0.000 20.000 1 -COH CONST_6 CO NB C1B C2B 180.000 0.000 0 -COH CONST_7 CO NB C4B C3B 180.000 0.000 0 -COH CONST_8 NB C4B C3B C2B 0.000 0.000 0 -COH var_11 C4B C3B CAB CBB 143.910 20.000 1 -COH CONST_9 C3B CAB CBB HBB1 -0.003 0.000 0 -COH CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -COH var_12 C3B C2B CMB HMB1 10.471 20.000 1 -COH CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -COH var_13 C2B C1B CHB C4A 180.000 20.000 1 -COH var_14 C1B CHB C4A NA 0.000 20.000 1 -COH var_15 C4C NC CO ND 0.000 20.000 1 -COH CONST_12 CO NC C1C C2C 180.000 0.000 0 -COH CONST_13 CO NC C4C C3C 180.000 0.000 0 -COH CONST_14 NC C4C C3C C2C 0.000 0.000 0 -COH var_16 C4C C3C CAC CBC 176.266 20.000 1 -COH CONST_15 C3C CAC CBC HBC1 -0.005 0.000 0 -COH CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -COH var_17 C3C C2C CMC HMC1 6.346 20.000 1 -COH CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -COH var_18 C2C C1C CHC C4B 180.000 20.000 1 -COH var_19 C1C CHC C4B NB 0.000 20.000 1 -COH var_20 C1A NA CO ND 0.000 20.000 1 -COH CONST_18 CO NA C1A C2A 180.000 0.000 0 -COH CONST_19 CO NA C4A C3A 180.000 0.000 0 -COH CONST_20 NA C4A C3A C2A 0.000 0.000 0 -COH var_21 C4A C3A CMA HMA1 8.260 20.000 1 -COH CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -COH CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -COH var_22 C3A C2A CAA CBA -74.250 20.000 2 -COH var_23 C2A CAA CBA CGA -53.426 20.000 3 -COH var_24 CAA CBA CGA O2A 107.075 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -COH chir_01 CO ND NB NC cross2 +COH sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +COH sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +COH sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +COH sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +COH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +COH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +COH const_15 C2B C1B NB C4B 0.000 0.0 1 +COH const_91 C3B C4B NB C1B 0.000 0.0 1 +COH const_17 NB C1B C2B C3B 0.000 0.0 1 +COH const_20 CHB C1B C2B CMB 0.000 0.0 1 +COH const_21 C1B C2B C3B C4B 0.000 0.0 1 +COH const_24 CMB C2B C3B CAB 0.000 0.0 1 +COH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +COH const_25 C2B C3B C4B NB 0.000 0.0 1 +COH const_28 CAB C3B C4B CHC 0.000 0.0 1 +COH sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +COH sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +COH sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +COH sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +COH sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +COH sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +COH sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +COH sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +COH const_29 C2C C1C NC C4C 0.000 0.0 1 +COH const_101 C3C C4C NC C1C 0.000 0.0 1 +COH const_31 NC C1C C2C C3C 0.000 0.0 1 +COH const_34 CHC C1C C2C CMC 0.000 0.0 1 +COH const_35 C1C C2C C3C C4C 0.000 0.0 1 +COH const_38 CMC C2C C3C CAC 0.000 0.0 1 +COH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +COH const_39 C2C C3C C4C NC 0.000 0.0 1 +COH const_42 CAC C3C C4C CHD 0.000 0.0 1 +COH sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +COH sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +COH sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +COH sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +COH sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +COH sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +COH sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +COH sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +COH const_43 C2D C1D ND C4D 0.000 0.0 1 +COH const_111 C3D C4D ND C1D 0.000 0.0 1 +COH const_45 ND C1D C2D C3D 0.000 0.0 1 +COH const_48 CHD C1D C2D CMD 0.000 0.0 1 +COH const_49 C1D C2D C3D C4D 0.000 0.0 1 +COH const_52 CMD C2D C3D CAD 0.000 0.0 1 +COH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +COH const_53 C2D C3D C4D ND 0.000 0.0 1 +COH const_56 CAD C3D C4D CHA 0.000 0.0 1 +COH sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +COH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +COH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +COH sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +COH sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +COH sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +COH sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +COH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +COH const_89 C3A C4A NA C1A 0.000 0.0 1 +COH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +COH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +COH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +COH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +COH const_10 CAA C2A C3A CMA 0.000 0.0 1 +COH const_11 C2A C3A C4A NA 0.000 0.0 1 +COH const_14 CMA C3A C4A CHB 0.000 0.0 1 +COH sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -COH plan-1 CHA 0.020 -COH plan-1 C1A 0.020 -COH plan-1 C4D 0.020 -COH plan-1 HHA 0.020 -COH plan-2 CHB 0.020 -COH plan-2 C4A 0.020 -COH plan-2 C1B 0.020 -COH plan-2 HHB 0.020 -COH plan-3 CHC 0.020 -COH plan-3 C4B 0.020 -COH plan-3 C1C 0.020 -COH plan-3 HHC 0.020 -COH plan-4 CHD 0.020 -COH plan-4 C4C 0.020 -COH plan-4 C1D 0.020 -COH plan-4 HHD 0.020 -COH plan-5 NA 0.020 -COH plan-5 CO 0.020 -COH plan-5 C1A 0.020 -COH plan-5 C4A 0.020 -COH plan-5 C2A 0.020 -COH plan-5 C3A 0.020 -COH plan-5 CHA 0.020 -COH plan-5 CAA 0.020 -COH plan-5 CMA 0.020 -COH plan-5 CHB 0.020 -COH plan-5 HHA 0.020 -COH plan-5 HHB 0.020 -COH plan-6 CGA 0.020 -COH plan-6 CBA 0.020 -COH plan-6 O1A 0.020 -COH plan-6 O2A 0.020 -COH plan-7 NB 0.020 -COH plan-7 CO 0.020 -COH plan-7 C1B 0.020 -COH plan-7 C4B 0.020 -COH plan-7 C2B 0.020 -COH plan-7 C3B 0.020 -COH plan-7 CHB 0.020 -COH plan-7 CMB 0.020 -COH plan-7 CAB 0.020 -COH plan-7 CHC 0.020 -COH plan-7 HHB 0.020 -COH plan-7 HAB 0.020 -COH plan-7 HHC 0.020 -COH plan-8 CAB 0.020 -COH plan-8 C3B 0.020 -COH plan-8 CBB 0.020 -COH plan-8 HAB 0.020 -COH plan-8 HBB1 0.020 -COH plan-8 HBB2 0.020 -COH plan-9 NC 0.020 -COH plan-9 CO 0.020 -COH plan-9 C1C 0.020 -COH plan-9 C4C 0.020 -COH plan-9 C2C 0.020 -COH plan-9 C3C 0.020 -COH plan-9 CHC 0.020 -COH plan-9 CMC 0.020 -COH plan-9 CAC 0.020 -COH plan-9 CHD 0.020 -COH plan-9 HHC 0.020 -COH plan-9 HAC 0.020 -COH plan-9 HHD 0.020 -COH plan-10 CAC 0.020 -COH plan-10 C3C 0.020 -COH plan-10 CBC 0.020 -COH plan-10 HAC 0.020 -COH plan-10 HBC1 0.020 -COH plan-10 HBC2 0.020 -COH plan-11 ND 0.020 -COH plan-11 CO 0.020 -COH plan-11 C1D 0.020 -COH plan-11 C4D 0.020 -COH plan-11 C2D 0.020 -COH plan-11 C3D 0.020 -COH plan-11 CHD 0.020 -COH plan-11 CMD 0.020 -COH plan-11 CAD 0.020 -COH plan-11 CHA 0.020 -COH plan-11 HHD 0.020 -COH plan-11 HHA 0.020 -COH plan-12 CGD 0.020 -COH plan-12 CBD 0.020 -COH plan-12 O1D 0.020 -COH plan-12 O2D 0.020 +COH plan-1 C1B 0.020 +COH plan-1 C2B 0.020 +COH plan-1 C3B 0.020 +COH plan-1 C4B 0.020 +COH plan-1 CAB 0.020 +COH plan-1 CHB 0.020 +COH plan-1 CHC 0.020 +COH plan-1 CMB 0.020 +COH plan-1 NB 0.020 +COH plan-2 C1C 0.020 +COH plan-2 C2C 0.020 +COH plan-2 C3C 0.020 +COH plan-2 C4C 0.020 +COH plan-2 CAC 0.020 +COH plan-2 CHC 0.020 +COH plan-2 CHD 0.020 +COH plan-2 CMC 0.020 +COH plan-2 NC 0.020 +COH plan-3 C1D 0.020 +COH plan-3 C2D 0.020 +COH plan-3 C3D 0.020 +COH plan-3 C4D 0.020 +COH plan-3 CAD 0.020 +COH plan-3 CHA 0.020 +COH plan-3 CHD 0.020 +COH plan-3 CMD 0.020 +COH plan-3 ND 0.020 +COH plan-4 C1A 0.020 +COH plan-4 C2A 0.020 +COH plan-4 C3A 0.020 +COH plan-4 C4A 0.020 +COH plan-4 CAA 0.020 +COH plan-4 CHA 0.020 +COH plan-4 CHB 0.020 +COH plan-4 CMA 0.020 +COH plan-4 NA 0.020 +COH plan-5 C1A 0.020 +COH plan-5 C4D 0.020 +COH plan-5 CHA 0.020 +COH plan-5 HHA 0.020 +COH plan-6 C1B 0.020 +COH plan-6 C4A 0.020 +COH plan-6 CHB 0.020 +COH plan-6 HHB 0.020 +COH plan-7 C1C 0.020 +COH plan-7 C4B 0.020 +COH plan-7 CHC 0.020 +COH plan-7 HHC 0.020 +COH plan-8 C1D 0.020 +COH plan-8 C4C 0.020 +COH plan-8 CHD 0.020 +COH plan-8 HHD 0.020 +COH plan-9 CBA 0.020 +COH plan-9 CGA 0.020 +COH plan-9 O1A 0.020 +COH plan-9 O2A 0.020 +COH plan-10 C3B 0.020 +COH plan-10 CAB 0.020 +COH plan-10 CBB 0.020 +COH plan-10 HAB 0.020 +COH plan-11 CAB 0.020 +COH plan-11 CBB 0.020 +COH plan-11 HBB1 0.020 +COH plan-11 HBB2 0.020 +COH plan-12 C3C 0.020 +COH plan-12 CAC 0.020 +COH plan-12 CBC 0.020 +COH plan-12 HAC 0.020 +COH plan-13 CAC 0.020 +COH plan-13 CBC 0.020 +COH plan-13 HBC1 0.020 +COH plan-13 HBC2 0.020 +COH plan-14 CBD 0.020 +COH plan-14 CGD 0.020 +COH plan-14 O1D 0.020 +COH plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +COH ring-1 NB YES +COH ring-1 C1B YES +COH ring-1 C2B YES +COH ring-1 C3B YES +COH ring-1 C4B YES +COH ring-2 NC YES +COH ring-2 C1C YES +COH ring-2 C2C YES +COH ring-2 C3C YES +COH ring-2 C4C YES +COH ring-3 ND YES +COH ring-3 C1D YES +COH ring-3 C2D YES +COH ring-3 C3D YES +COH ring-3 C4D YES +COH ring-4 NA YES +COH ring-4 C1A YES +COH ring-4 C2A YES +COH ring-4 C3A YES +COH ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +COH acedrg 287 "dictionary generator" +COH acedrg_database 12 "data source" +COH rdkit 2019.09.1 "Chemoinformatics tool" +COH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +COH servalcat 0.4.62 'optimization tool' diff --git a/c/CON_CON.cif b/c/CON_CON.cif index 6ec6f5ec0e..bd509ded13 100644 --- a/c/CON_CON.cif +++ b/c/CON_CON.cif @@ -7,35 +7,37 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CON CON 'COBALT TETRAAMMINE ION ' NON-POLYMER 17 5 . +CON CON "COBALT TETRAAMMINE ION" NON-POLYMER 16 4 . data_comp_CON + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CON N4 N NT3 0.000 0.000 0.000 0.000 -CON HN41 H H 0.000 -0.590 0.100 0.843 -CON HN42 H H 0.000 -0.590 0.100 -0.843 -CON HN43 H H 0.000 0.441 -0.935 0.000 -CON CO CO CO 3.000 1.415 1.409 0.000 -CON N3 N NT3 0.000 2.501 1.169 1.651 -CON HN33 H H 0.000 1.895 1.269 2.482 -CON HN32 H H 0.000 2.930 0.229 1.650 -CON HN31 H H 0.000 3.246 1.885 1.683 -CON N2 N NT3 0.000 2.501 1.169 -1.651 -CON HN23 H H 0.000 2.930 0.229 -1.650 -CON HN22 H H 0.000 1.895 1.269 -2.482 -CON HN21 H H 0.000 3.246 1.885 -1.683 -CON N1 N NT3 0.000 0.470 3.164 0.000 -CON HN13 H H 0.000 -0.123 3.239 -0.843 -CON HN12 H H 0.000 -0.123 3.239 0.843 -CON HN11 H H 0.000 1.163 3.931 -0.000 +CON CO CO CO CO 0.00 9.167 -0.070 11.811 +CON N1 N1 N N33 0 10.311 -0.297 13.497 +CON N2 N2 N N33 0 7.548 -0.687 12.810 +CON N3 N3 N N33 0 9.048 1.758 10.891 +CON N4 N4 N N33 0 8.973 -1.803 10.831 +CON HN11 HN11 H H 0 9.793 -0.397 14.224 +CON HN12 HN12 H H 0 10.836 0.420 13.627 +CON HN13 HN13 H H 0 10.839 -1.020 13.431 +CON HN21 HN21 H H 0 6.800 -0.523 12.342 +CON HN22 HN22 H H 0 7.479 -0.266 13.600 +CON HN23 HN23 H H 0 7.587 -1.570 12.970 +CON HN31 HN31 H H 0 8.192 2.000 10.767 +CON HN32 HN32 H H 0 9.450 1.739 10.088 +CON HN33 HN33 H H 0 9.447 2.392 11.386 +CON HN41 HN41 H H 0 8.109 -1.981 10.663 +CON HN42 HN42 H H 0 9.307 -2.483 11.314 +CON HN43 HN43 H H 0 9.409 -1.778 10.047 loop_ _chem_comp_tree.comp_id @@ -43,49 +45,71 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CON N4 n/a CO START -CON HN41 N4 . . -CON HN42 N4 . . -CON HN43 N4 . . -CON CO N4 N1 . -CON N3 CO HN31 . -CON HN33 N3 . . -CON HN32 N3 . . -CON HN31 N3 . . -CON N2 CO HN21 . -CON HN23 N2 . . -CON HN22 N2 . . -CON HN21 N2 . . -CON N1 CO HN11 . -CON HN13 N1 . . -CON HN12 N1 . . -CON HN11 N1 . END +CON N4 n/a CO START +CON HN41 N4 . . +CON HN42 N4 . . +CON HN43 N4 . . +CON CO N4 N1 . +CON N3 CO HN31 . +CON HN33 N3 . . +CON HN32 N3 . . +CON HN31 N3 . . +CON N2 CO HN21 . +CON HN23 N2 . . +CON HN22 N2 . . +CON HN21 N2 . . +CON N1 CO HN11 . +CON HN13 N1 . . +CON HN12 N1 . . +CON HN11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CON N1 N(H)3 +CON N2 N(H)3 +CON N3 N(H)3 +CON N4 N(H)3 +CON HN11 H(NHH) +CON HN12 H(NHH) +CON HN13 H(NHH) +CON HN21 H(NHH) +CON HN22 H(NHH) +CON HN23 H(NHH) +CON HN31 H(NHH) +CON HN32 H(NHH) +CON HN33 H(NHH) +CON HN41 H(NHH) +CON HN42 H(NHH) +CON HN43 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CON N1 CO single 1.980 0.020 1.980 0.020 -CON N2 CO single 1.980 0.020 1.980 0.020 -CON N3 CO single 1.980 0.020 1.980 0.020 -CON CO N4 single 1.980 0.020 1.980 0.020 -CON HN11 N1 single 1.036 0.016 0.914 0.007 -CON HN12 N1 single 1.036 0.016 0.914 0.007 -CON HN13 N1 single 1.036 0.016 0.914 0.007 -CON HN21 N2 single 1.036 0.016 0.914 0.007 -CON HN22 N2 single 1.036 0.016 0.914 0.007 -CON HN23 N2 single 1.036 0.016 0.914 0.007 -CON HN31 N3 single 1.036 0.016 0.914 0.007 -CON HN32 N3 single 1.036 0.016 0.914 0.007 -CON HN33 N3 single 1.036 0.016 0.914 0.007 -CON HN41 N4 single 1.036 0.016 0.914 0.007 -CON HN42 N4 single 1.036 0.016 0.914 0.007 -CON HN43 N4 single 1.036 0.016 0.914 0.007 +CON CO N1 SING n 2.05 0.11 2.05 0.11 +CON CO N2 SING n 2.0 0.01 2.0 0.01 +CON CO N3 SING n 2.05 0.11 2.05 0.11 +CON CO N4 SING n 2.0 0.01 2.0 0.01 +CON N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N2 HN23 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +CON N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -94,58 +118,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CON HN41 N4 HN42 109.470 3.000 -CON HN41 N4 HN43 109.470 3.000 -CON HN42 N4 HN43 109.470 3.000 -CON HN41 N4 CO 109.500 3.000 -CON HN42 N4 CO 109.500 3.000 -CON HN43 N4 CO 109.500 3.000 -CON N4 CO N3 90.000 3.000 -CON N4 CO N2 90.000 3.000 -CON N4 CO N1 90.000 3.000 -CON N3 CO N2 90.000 3.000 -CON N3 CO N1 90.000 3.000 -CON N2 CO N1 90.000 3.000 -CON CO N3 HN33 109.500 3.000 -CON CO N3 HN32 109.500 3.000 -CON CO N3 HN31 109.500 3.000 -CON HN33 N3 HN32 109.470 3.000 -CON HN33 N3 HN31 109.470 3.000 -CON HN32 N3 HN31 109.470 3.000 -CON CO N2 HN23 109.500 3.000 -CON CO N2 HN22 109.500 3.000 -CON CO N2 HN21 109.500 3.000 -CON HN23 N2 HN22 109.470 3.000 -CON HN23 N2 HN21 109.470 3.000 -CON HN22 N2 HN21 109.470 3.000 -CON CO N1 HN13 109.500 3.000 -CON CO N1 HN12 109.500 3.000 -CON CO N1 HN11 109.500 3.000 -CON HN13 N1 HN12 109.470 3.000 -CON HN13 N1 HN11 109.470 3.000 -CON HN12 N1 HN11 109.470 3.000 +CON CO N1 HN11 109.47 5.0 +CON CO N1 HN12 109.47 5.0 +CON CO N1 HN13 109.47 5.0 +CON CO N2 HN21 109.47 5.0 +CON CO N2 HN22 109.47 5.0 +CON CO N2 HN23 109.47 5.0 +CON CO N3 HN31 109.47 5.0 +CON CO N3 HN32 109.47 5.0 +CON CO N3 HN33 109.47 5.0 +CON CO N4 HN41 109.47 5.0 +CON CO N4 HN42 109.47 5.0 +CON CO N4 HN43 109.47 5.0 +CON HN11 N1 HN12 107.512 3.00 +CON HN11 N1 HN13 107.512 3.00 +CON HN12 N1 HN13 107.512 3.00 +CON HN21 N2 HN22 107.512 3.00 +CON HN21 N2 HN23 107.512 3.00 +CON HN22 N2 HN23 107.512 3.00 +CON HN31 N3 HN32 107.512 3.00 +CON HN31 N3 HN33 107.512 3.00 +CON HN32 N3 HN33 107.512 3.00 +CON HN41 N4 HN42 107.512 3.00 +CON HN41 N4 HN43 107.512 3.00 +CON HN42 N4 HN43 107.512 3.00 +CON N3 CO N1 120.001 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CON var_1 HN43 N4 CO N1 180.000 20.000 3 -CON var_2 N4 CO N3 HN31 180.000 20.000 3 -CON var_3 N4 CO N2 HN21 180.000 20.000 3 -CON var_4 N4 CO N1 HN11 180.000 20.000 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CON acedrg 289 "dictionary generator" +CON acedrg_database 12 "data source" +CON rdkit 2019.09.1 "Chemoinformatics tool" +CON servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CON chir_01 CO N4 N3 N2 negativ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CON servalcat 0.4.62 'optimization tool' diff --git a/c/COY.cif b/c/COY.cif index 183ff03619..d278011a80 100644 --- a/c/COY.cif +++ b/c/COY.cif @@ -7,229 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -COY COY 'CO-(ADENIN-9-YL-PENTYL)-COBALAMIN ' NON-POLYMER 211 106 . +COY COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN NON-POLYMER 207 105 . data_comp_COY + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COY O5 O OP -0.500 9.292 -1.882 -2.210 -COY P P P 0.000 8.597 -0.894 -1.350 -COY O4 O OP -0.500 7.318 -1.470 -0.869 -COY O2 O O2 0.000 9.530 -0.531 -0.088 -COY C3R C CH1 0.000 9.855 -1.766 0.554 -COY H3R H H 0.000 9.380 -2.608 0.031 -COY C4R C CH1 0.000 9.421 -1.735 2.036 -COY H4R H H 0.000 9.358 -0.698 2.394 -COY C5R C CH2 0.000 8.077 -2.443 2.220 -COY H5R1 H H 0.000 8.175 -3.491 1.930 -COY H5R2 H H 0.000 7.324 -1.962 1.593 -COY O8R O OH1 0.000 7.680 -2.362 3.591 -COY HOR8 H H 0.000 6.831 -2.810 3.707 -COY O6R O O2 0.000 10.466 -2.447 2.739 -COY C1R C CH1 0.000 11.701 -2.021 2.123 -COY H1R H H 0.000 12.498 -2.752 2.318 -COY N1B N NR5 0.000 12.090 -0.699 2.617 -COY C8B C CR56 0.000 13.327 -0.103 2.472 -COY C7B C CR16 0.000 14.517 -0.480 1.865 -COY H7B H H 0.000 14.596 -1.442 1.373 -COY C6B C CR6 0.000 15.598 0.375 1.891 -COY C6M C CH3 0.000 16.893 -0.035 1.238 -COY HM63 H H 0.000 16.689 -0.678 0.421 -COY HM62 H H 0.000 17.402 0.826 0.890 -COY HM61 H H 0.000 17.499 -0.542 1.943 -COY C5B C CR6 0.000 15.503 1.610 2.515 -COY C5M C CH3 0.000 16.696 2.531 2.534 -COY HM53 H H 0.000 17.282 2.367 1.667 -COY HM52 H H 0.000 16.365 3.537 2.552 -COY HM51 H H 0.000 17.279 2.336 3.396 -COY C4B C CR16 0.000 14.338 2.001 3.114 -COY H4B H H 0.000 14.275 2.967 3.599 -COY C9B C CR56 0.000 13.229 1.151 3.099 -COY N3B N NRD5 0.000 11.968 1.249 3.592 -COY C2B C CR15 0.000 11.303 0.168 3.310 -COY H2B H H 0.000 10.272 -0.016 3.587 -COY C2R C CH1 0.000 11.387 -1.959 0.611 -COY H2R H H 0.000 11.675 -2.899 0.119 -COY O7R O OH1 0.000 12.054 -0.852 0.004 -COY HOR7 H H 0.000 13.010 -0.989 0.049 -COY O3 O O2 0.000 8.299 0.441 -2.198 -COY C2P C CH1 0.000 7.555 0.041 -3.351 -COY H2P H H 0.000 7.274 -1.017 -3.256 -COY C3P C CH3 0.000 8.413 0.229 -4.603 -COY H3P3 H H 0.000 8.686 1.249 -4.696 -COY H3P2 H H 0.000 9.288 -0.364 -4.525 -COY H3P1 H H 0.000 7.862 -0.067 -5.458 -COY C1P C CH2 0.000 6.291 0.896 -3.464 -COY H1P1 H H 0.000 5.775 0.661 -4.397 -COY H1P2 H H 0.000 6.566 1.953 -3.458 -COY N59 N NH1 0.000 5.407 0.613 -2.331 -COY H59 H H 0.000 5.712 -0.008 -1.595 -COY C57 C C 0.000 4.186 1.181 -2.271 -COY O58 O O 0.000 3.820 1.926 -3.156 -COY C56 C CH2 0.000 3.276 0.891 -1.106 -COY H561 H H 0.000 3.761 1.206 -0.180 -COY H562 H H 0.000 3.072 -0.181 -1.063 -COY C55 C CH2 0.000 1.962 1.655 -1.281 -COY H551 H H 0.000 1.521 1.402 -2.247 -COY H552 H H 0.000 2.158 2.729 -1.242 -COY C17 C CT 0.000 1.000 1.272 -0.166 -COY C54 C CH3 0.000 1.539 1.677 1.202 -COY H543 H H 0.000 0.888 1.321 1.958 -COY H542 H H 0.000 2.502 1.259 1.340 -COY H541 H H 0.000 1.601 2.733 1.259 -COY C18 C CH1 0.000 0.792 -0.266 -0.160 -COY H18 H H 0.000 1.149 -0.722 -1.094 -COY C60 C CH2 0.000 1.532 -0.840 1.063 -COY H601 H H 0.000 1.072 -0.460 1.978 -COY H602 H H 0.000 2.580 -0.535 1.030 -COY C61 C C 0.000 1.444 -2.345 1.042 -COY N62 N NH2 0.000 1.940 -3.063 2.070 -COY H622 H H 0.000 2.372 -2.596 2.858 -COY H621 H H 0.000 1.884 -4.075 2.061 -COY O63 O O 0.000 0.927 -2.909 0.102 -COY C19 C CH1 0.000 -0.730 -0.480 0.025 -COY H119 H H 0.000 -0.924 -1.155 0.870 -COY C1 C CT 0.000 -1.419 -0.975 -1.212 -COY C20 C CH3 0.000 -0.684 -0.475 -2.479 -COY H203 H H 0.000 -0.634 0.585 -2.470 -COY H202 H H 0.000 0.300 -0.871 -2.502 -COY H201 H H 0.000 -1.208 -0.792 -3.346 -COY N24 N NT -1.000 -1.268 0.891 0.313 -COY CO CO CO 2.000 -2.966 0.999 -0.264 -COY C75 C CH2 0.000 -3.560 0.294 1.389 -COY H751 H H 0.000 -3.184 0.915 2.205 -COY H752 H H 0.000 -3.184 -0.725 1.506 -COY C74 C CH2 0.000 -5.090 0.282 1.418 -COY H741 H H 0.000 -5.467 -0.211 0.519 -COY H742 H H 0.000 -5.461 1.309 1.451 -COY C73 C CH2 0.000 -5.571 -0.476 2.657 -COY H731 H H 0.000 -5.193 0.018 3.554 -COY H732 H H 0.000 -5.198 -1.502 2.623 -COY C72 C CH2 0.000 -7.100 -0.489 2.686 -COY H721 H H 0.000 -7.476 -0.982 1.787 -COY H722 H H 0.000 -7.471 0.537 2.719 -COY C71 C CH2 0.000 -7.581 -1.247 3.925 -COY H711 H H 0.000 -7.203 -0.753 4.822 -COY H712 H H 0.000 -7.208 -2.273 3.891 -COY N9A N NR5 0.000 -9.046 -1.259 3.953 -COY C8A C CR15 0.000 -9.847 -0.381 4.622 -COY H8A H H 0.000 -9.495 0.447 5.225 -COY N7A N NRD5 0.000 -11.097 -0.685 4.428 -COY C4A C CR56 0.000 -9.863 -2.151 3.306 -COY C5A C CR56 0.000 -11.178 -1.773 3.624 -COY N3A N NRD6 0.000 -9.666 -3.208 2.525 -COY C2A C CR16 0.000 -10.686 -3.888 2.047 -COY H2A H H 0.000 -10.491 -4.742 1.411 -COY N1A N NRD6 0.000 -11.939 -3.568 2.314 -COY C6A C CR6 0.000 -12.234 -2.530 3.090 -COY N6A N NH2 0.000 -13.550 -2.202 3.364 -COY H6A2 H H 0.000 -14.310 -2.752 2.975 -COY H6A1 H H 0.000 -13.771 -1.408 3.957 -COY C16 C CH1 0.000 -0.401 1.818 -0.416 -COY H116 H H 0.000 -0.611 1.673 -1.485 -COY C15 C C 0.000 -0.648 3.252 -0.123 -COY C53 C CH3 0.000 0.448 4.285 -0.068 -COY H533 H H 0.000 0.177 5.054 0.609 -COY H532 H H 0.000 1.348 3.830 0.258 -COY H531 H H 0.000 0.593 4.700 -1.032 -COY C14 C C 0.000 -1.903 3.643 0.046 -COY N23 N N 0.000 -3.004 2.782 -0.039 -COY C13 C CH1 0.000 -2.377 5.049 0.358 -COY H13 H H 0.000 -1.738 5.515 1.121 -COY C48 C CH2 0.000 -2.414 5.900 -0.908 -COY H481 H H 0.000 -2.782 6.899 -0.664 -COY H482 H H 0.000 -3.081 5.436 -1.638 -COY C49 C CH2 0.000 -1.005 6.003 -1.495 -COY H491 H H 0.000 -0.678 5.016 -1.829 -COY H492 H H 0.000 -0.319 6.373 -0.730 -COY C50 C C 0.000 -1.016 6.953 -2.665 -COY N52 N NH2 0.000 0.122 7.201 -3.343 -COY H522 H H 0.000 0.988 6.751 -3.070 -COY H521 H H 0.000 0.119 7.839 -4.130 -COY O51 O O 0.000 -2.050 7.494 -2.997 -COY C12 C CT 0.000 -3.813 4.830 0.903 -COY C46 C CH3 0.000 -4.724 5.998 0.574 -COY H463 H H 0.000 -5.697 5.799 0.940 -COY H462 H H 0.000 -4.347 6.876 1.029 -COY H461 H H 0.000 -4.761 6.130 -0.476 -COY C47 C CH3 0.000 -3.804 4.508 2.387 -COY H473 H H 0.000 -4.796 4.341 2.717 -COY H472 H H 0.000 -3.224 3.638 2.555 -COY H471 H H 0.000 -3.385 5.321 2.921 -COY C11 C CH1 0.000 -4.203 3.609 0.100 -COY H111 H H 0.000 -4.337 4.016 -0.912 -COY C10 C C1 0.000 -5.487 2.931 0.351 -COY H10 H H 0.000 -6.250 3.385 0.961 -COY C9 C C 0.000 -5.662 1.757 -0.196 -COY N22 N N 0.000 -4.671 1.044 -0.884 -COY C8 C CH1 0.000 -6.864 0.852 -0.168 -COY H8 H H 0.000 -6.889 0.269 0.763 -COY C41 C CH2 0.000 -8.145 1.668 -0.328 -COY H411 H H 0.000 -8.967 1.005 -0.606 -COY H412 H H 0.000 -8.004 2.418 -1.109 -COY C42 C CH2 0.000 -8.474 2.363 0.995 -COY H421 H H 0.000 -7.668 3.053 1.254 -COY H422 H H 0.000 -8.578 1.614 1.783 -COY C43 C C 0.000 -9.766 3.128 0.852 -COY N45 N NH2 0.000 -10.256 3.823 1.898 -COY H452 H H 0.000 -9.760 3.834 2.781 -COY H451 H H 0.000 -11.123 4.339 1.808 -COY O44 O O 0.000 -10.363 3.117 -0.203 -COY C7 C CT 0.000 -6.672 -0.075 -1.387 -COY C36 C CH3 0.000 -7.847 0.100 -2.348 -COY H363 H H 0.000 -7.705 -0.517 -3.197 -COY H362 H H 0.000 -8.747 -0.173 -1.860 -COY H361 H H 0.000 -7.906 1.112 -2.654 -COY C37 C CH2 0.000 -6.576 -1.519 -0.903 -COY H371 H H 0.000 -5.772 -1.604 -0.168 -COY H372 H H 0.000 -6.363 -2.173 -1.751 -COY C38 C C 0.000 -7.882 -1.924 -0.270 -COY N40 N NH2 0.000 -8.031 -3.166 0.232 -COY H402 H H 0.000 -7.268 -3.831 0.186 -COY H401 H H 0.000 -8.907 -3.443 0.659 -COY O39 O O 0.000 -8.800 -1.133 -0.212 -COY C6 C CH1 0.000 -5.333 0.425 -2.039 -COY H66 H H 0.000 -5.536 1.174 -2.817 -COY C5 C C 0.000 -4.660 -0.801 -2.637 -COY C35 C CH3 0.000 -5.296 -1.504 -3.821 -COY H353 H H 0.000 -6.276 -1.818 -3.565 -COY H352 H H 0.000 -5.346 -0.840 -4.646 -COY H351 H H 0.000 -4.716 -2.350 -4.087 -COY C4 C C 0.000 -3.504 -1.229 -2.206 -COY N21 N N 0.000 -2.768 -0.446 -1.306 -COY C3 C CH1 0.000 -2.795 -2.546 -2.376 -COY H3 H H 0.000 -3.464 -3.356 -2.054 -COY C30 C CH2 0.000 -2.350 -2.810 -3.805 -COY H301 H H 0.000 -1.457 -2.220 -4.023 -COY H302 H H 0.000 -3.149 -2.526 -4.493 -COY C31 C CH2 0.000 -2.034 -4.297 -3.974 -COY H311 H H 0.000 -2.906 -4.889 -3.687 -COY H312 H H 0.000 -1.189 -4.564 -3.336 -COY C32 C C 0.000 -1.687 -4.576 -5.414 -COY N33 N NH2 0.000 -1.370 -5.828 -5.800 -COY H332 H H 0.000 -1.364 -6.584 -5.126 -COY H331 H H 0.000 -1.136 -6.021 -6.767 -COY O34 O O 0.000 -1.692 -3.675 -6.225 -COY C2 C CT 0.000 -1.583 -2.475 -1.405 -COY C25 C CH3 0.000 -0.336 -3.063 -2.050 -COY H253 H H 0.000 0.524 -2.596 -1.645 -COY H252 H H 0.000 -0.297 -4.104 -1.858 -COY H251 H H 0.000 -0.368 -2.898 -3.095 -COY C26 C CH2 0.000 -1.913 -3.176 -0.097 -COY H261 H H 0.000 -2.787 -2.705 0.357 -COY H262 H H 0.000 -1.063 -3.095 0.584 -COY C27 C C 0.000 -2.206 -4.630 -0.367 -COY O28 O O 0.000 -2.154 -5.059 -1.500 -COY N29 N NH2 0.000 -2.526 -5.453 0.651 -COY H292 H H 0.000 -2.571 -5.099 1.599 -COY H291 H H 0.000 -2.724 -6.431 0.475 +COY CO CO CO CO 2.00 67.036 -6.062 214.202 +COY N21 N21 N NRD5 -1 68.191 -7.318 215.061 +COY N22 N22 N NRD5 0 66.572 -5.331 215.913 +COY N23 N23 N NRD5 0 65.728 -5.067 213.208 +COY N24 N24 N NRD5 0 67.468 -7.035 212.616 +COY C1 C1 C CT 0 68.342 -8.618 214.357 +COY C20 C20 C CH3 0 66.984 -9.281 214.632 +COY C2 C2 C CT 0 69.671 -9.166 215.146 +COY C25 C25 C CH3 0 69.739 -10.709 215.133 +COY C26 C26 C CH2 0 71.040 -8.641 214.555 +COY C27 C27 C C 0 72.353 -8.998 215.249 +COY O28 O28 O O 0 72.810 -8.244 216.116 +COY N29 N29 N NH2 0 73.021 -10.088 214.872 +COY C3 C3 C CH1 0 69.494 -8.514 216.580 +COY C30 C30 C CH2 0 68.831 -9.260 217.782 +COY C31 C31 C CH2 0 69.783 -9.946 218.774 +COY C32 C32 C C 0 69.122 -11.013 219.626 +COY O34 O34 O O 0 69.006 -12.161 219.184 +COY N33 N33 N NH2 0 68.684 -10.682 220.836 +COY C4 C4 C CR5 0 68.733 -7.231 216.247 +COY C5 C5 C C 0 68.603 -6.051 216.974 +COY C35 C35 C CH3 0 69.856 -5.410 217.563 +COY C6 C6 C CR5 0 67.362 -5.383 217.036 +COY C7 C7 C CT 0 66.666 -4.661 218.214 +COY C36 C36 C CH3 0 66.721 -5.558 219.472 +COY C37 C37 C CH2 0 67.342 -3.269 218.513 +COY C38 C38 C C 0 66.664 -2.250 219.420 +COY O39 O39 O O 0 66.646 -2.440 220.641 +COY N40 N40 N NH2 0 66.117 -1.158 218.883 +COY C8 C8 C CH1 0 65.223 -4.383 217.642 +COY C41 C41 C CH2 0 64.004 -5.223 218.124 +COY C42 C42 C CH2 0 62.604 -4.636 217.886 +COY C43 C43 C C 0 61.479 -5.598 218.217 +COY O44 O44 O O 0 61.051 -6.360 217.343 +COY N45 N45 N NH2 0 60.979 -5.592 219.448 +COY C9 C9 C CR5 0 65.495 -4.556 216.152 +COY C10 C10 C C1 0 64.759 -3.968 215.130 +COY C11 C11 C CR5 0 64.890 -4.129 213.742 +COY C12 C12 C CT 0 64.245 -3.246 212.670 +COY C46 C46 C CH3 0 65.034 -1.922 212.571 +COY C47 C47 C CH3 0 62.770 -2.894 212.990 +COY C13 C13 C CH1 0 64.480 -4.131 211.408 +COY C48 C48 C CH2 0 63.419 -5.049 210.742 +COY C49 C49 C CH2 0 62.645 -6.110 211.540 +COY C50 C50 C C 0 61.161 -6.152 211.221 +COY O51 O51 O O 0 60.783 -6.645 210.151 +COY N52 N52 N NH2 0 60.299 -5.655 212.101 +COY C14 C14 C CR5 0 65.691 -4.972 211.834 +COY C15 C15 C C 0 66.688 -5.548 211.024 +COY C53 C53 C CH3 0 67.250 -4.739 209.858 +COY C16 C16 C CR5 0 67.270 -6.796 211.343 +COY C17 C17 C CT 0 67.737 -8.007 210.498 +COY C54 C54 C CH3 0 69.032 -7.642 209.709 +COY C55 C55 C CH2 0 66.674 -8.514 209.474 +COY C56 C56 C CH2 0 65.202 -8.634 209.908 +COY C57 C57 C C 0 64.318 -9.166 208.801 +COY O58 O58 O O 0 63.629 -8.373 208.142 +COY N59 N59 N NH1 0 64.336 -10.490 208.559 +COY C18 C18 C CH1 0 67.989 -9.048 211.665 +COY C60 C60 C CH2 0 68.879 -10.296 211.398 +COY C61 C61 C C 0 68.271 -11.665 211.692 +COY O63 O63 O O 0 67.080 -11.900 211.449 +COY N62 N62 N NH2 0 69.074 -12.613 212.175 +COY C19 C19 C CH1 0 68.400 -8.161 212.878 +COY C1P C1P C CH2 0 63.708 -11.174 207.434 +COY C2P C2P C CH1 0 62.375 -11.826 207.779 +COY C3P C3P C CH3 0 61.697 -12.534 206.625 +COY O3 O3 O O2 0 62.627 -12.796 208.833 +COY O4 O4 O O 0 62.224 -14.028 210.958 +COY O5 O5 O OP -1 60.254 -12.981 209.705 +COY P P P P 0 61.690 -12.925 210.108 +COY O2 O2 O O2 0 61.990 -11.513 210.821 +COY C3R C3R C CH1 0 61.397 -11.163 212.066 +COY C2R C2R C CH1 0 62.412 -11.137 213.220 +COY O7R O7R O OH1 0 63.705 -10.750 212.792 +COY C1R C1R C CH1 0 61.766 -10.134 214.169 +COY O6R O6R O O2 0 61.054 -9.205 213.348 +COY C4R C4R C CH1 0 60.910 -9.711 212.003 +COY C5R C5R C CH2 0 59.481 -9.494 211.549 +COY O8R O8R O OH1 0 58.527 -10.004 212.466 +COY N1B N1B N NR5 0 62.710 -9.414 215.015 +COY C8B C8B C CR56 0 63.206 -9.838 216.235 +COY C2B C2B C CR15 0 63.285 -8.212 214.767 +COY N3B N3B N NRD5 0 64.098 -7.818 215.715 +COY C9B C9B C CR56 0 64.075 -8.833 216.670 +COY C4B C4B C CR16 0 64.748 -8.960 217.883 +COY C5B C5B C CR6 0 64.549 -10.083 218.663 +COY C5M C5M C CH3 0 65.301 -10.191 219.978 +COY C6B C6B C CR6 0 63.663 -11.112 218.217 +COY C6M C6M C CH3 0 63.419 -12.359 219.038 +COY C7B C7B C CR16 0 62.997 -10.977 217.004 +COY C71 C71 C CH2 0 69.203 0.203 214.010 +COY C72 C72 C CH2 0 69.920 -1.140 213.781 +COY C73 C73 C CH2 0 69.114 -2.314 213.221 +COY C74 C74 C CH2 0 68.417 -3.300 214.178 +COY C75 C75 C CH2 -1 68.576 -4.780 213.852 +COY N6A N6A N NH2 0 65.261 2.476 210.027 +COY C6A C6A C CR6 0 65.644 2.058 211.234 +COY C5A C5A C CR56 0 66.930 1.560 211.517 +COY N7A N7A N NRD5 0 68.055 1.375 210.726 +COY C8A C8A C CR15 0 68.944 0.885 211.559 +COY N9A N9A N NR5 0 68.481 0.721 212.840 +COY C4A C4A C CR56 0 67.180 1.163 212.818 +COY N3A N3A N NRD6 0 66.317 1.203 213.850 +COY C2A C2A C CR16 0 65.142 1.691 213.467 +COY N1A N1A N NRD6 0 64.755 2.110 212.257 +COY H201 H201 H H 0 66.952 -10.166 214.222 +COY H202 H202 H H 0 66.259 -8.735 214.269 +COY H203 H203 H H 0 66.842 -9.376 215.588 +COY H251 H251 H H 0 70.459 -11.015 215.714 +COY H252 H252 H H 0 69.906 -11.022 214.227 +COY H253 H253 H H 0 68.902 -11.091 215.449 +COY H261 H261 H H 0 70.993 -7.653 214.501 +COY H262 H262 H H 0 71.116 -8.968 213.624 +COY H291 H291 H H 0 73.789 -10.294 215.264 +COY H292 H292 H H 0 72.701 -10.619 214.234 +COY H3 H3 H H 0 70.375 -8.206 216.883 +COY H301 H301 H H 0 68.207 -9.936 217.434 +COY H302 H302 H H 0 68.291 -8.611 218.290 +COY H311 H311 H H 0 70.164 -9.272 219.355 +COY H312 H312 H H 0 70.511 -10.355 218.281 +COY H331 H331 H H 0 68.298 -11.302 221.341 +COY H332 H332 H H 0 68.764 -9.856 221.157 +COY H351 H351 H H 0 70.649 -5.847 217.217 +COY H352 H352 H H 0 69.838 -5.495 218.529 +COY H353 H353 H H 0 69.881 -4.471 217.323 +COY H361 H361 H H 0 67.648 -5.644 219.772 +COY H362 H362 H H 0 66.376 -6.445 219.262 +COY H363 H363 H H 0 66.189 -5.160 220.189 +COY H371 H371 H H 0 67.509 -2.838 217.659 +COY H372 H372 H H 0 68.213 -3.442 218.901 +COY H401 H401 H H 0 65.726 -0.557 219.406 +COY H402 H402 H H 0 66.135 -1.024 218.004 +COY H8 H8 H H 0 64.987 -3.424 217.741 +COY H411 H411 H H 0 64.086 -5.374 219.090 +COY H412 H412 H H 0 64.043 -6.097 217.692 +COY H421 H421 H H 0 62.523 -4.375 216.959 +COY H422 H422 H H 0 62.504 -3.839 218.428 +COY H451 H451 H H 0 60.319 -6.150 219.650 +COY H452 H452 H H 0 61.288 -5.044 220.077 +COY H10 H10 H H 0 64.092 -3.369 215.424 +COY H461 H461 H H 0 64.686 -1.379 211.834 +COY H462 H462 H H 0 65.980 -2.114 212.410 +COY H463 H463 H H 0 64.951 -1.422 213.408 +COY H471 H471 H H 0 62.731 -2.258 213.732 +COY H472 H472 H H 0 62.291 -3.701 213.247 +COY H473 H473 H H 0 62.345 -2.502 212.202 +COY H13 H13 H H 0 64.810 -3.537 210.684 +COY H481 H481 H H 0 63.873 -5.523 210.007 +COY H482 H482 H H 0 62.755 -4.458 210.317 +COY H491 H491 H H 0 62.759 -5.941 212.486 +COY H492 H492 H H 0 63.024 -6.979 211.350 +COY H521 H521 H H 0 59.431 -5.678 211.916 +COY H522 H522 H H 0 60.561 -5.298 212.873 +COY H531 H531 H H 0 66.967 -3.814 209.921 +COY H532 H532 H H 0 66.934 -5.117 209.023 +COY H533 H533 H H 0 68.218 -4.772 209.881 +COY H541 H541 H H 0 68.837 -6.950 209.054 +COY H542 H542 H H 0 69.373 -8.424 209.237 +COY H543 H543 H H 0 69.715 -7.314 210.323 +COY H551 H551 H H 0 66.957 -9.395 209.154 +COY H552 H552 H H 0 66.691 -7.917 208.699 +COY H561 H561 H H 0 64.878 -7.764 210.176 +COY H562 H562 H H 0 65.134 -9.221 210.674 +COY H59 H59 H H 0 64.798 -10.982 209.119 +COY H18 H18 H H 0 67.098 -9.399 211.925 +COY H601 H601 H H 0 69.700 -10.207 211.918 +COY H602 H602 H H 0 69.143 -10.302 210.463 +COY H621 H621 H H 0 68.750 -13.421 212.350 +COY H622 H622 H H 0 69.935 -12.448 212.330 +COY H H H H 0 69.314 -7.846 212.707 +COY H1P1 H1P1 H H 0 64.327 -11.870 207.109 +COY H1P2 H1P2 H H 0 63.569 -10.528 206.702 +COY H2P H2P H H 0 61.779 -11.106 208.117 +COY H3P1 H3P1 H H 0 60.861 -12.923 206.932 +COY H3P2 H3P2 H H 0 62.276 -13.239 206.289 +COY H3P3 H3P3 H H 0 61.514 -11.897 205.913 +COY H3R H3R H H 0 60.658 -11.782 212.286 +COY H2R H2R H H 0 62.440 -12.031 213.646 +COY HOR7 HOR7 H H 0 64.267 -10.865 213.408 +COY H1R H1R H H 0 61.115 -10.610 214.750 +COY H4R H4R H H 0 61.510 -9.198 211.404 +COY H5R1 H5R1 H H 0 59.348 -9.919 210.676 +COY H5R2 H5R2 H H 0 59.330 -8.534 211.432 +COY HOR8 HOR8 H H 0 57.750 -9.856 212.166 +COY H2B H2B H H 0 63.106 -7.719 213.994 +COY H4B H4B H H 0 65.334 -8.280 218.172 +COY HM51 HM51 H H 0 64.673 -10.310 220.710 +COY HM52 HM52 H H 0 65.816 -9.382 220.138 +COY HM53 HM53 H H 0 65.910 -10.948 219.947 +COY HM61 HM61 H H 0 62.746 -12.916 218.610 +COY HM62 HM62 H H 0 63.099 -12.115 219.923 +COY HM63 HM63 H H 0 64.243 -12.868 219.118 +COY H7B H7B H H 0 62.403 -11.663 216.709 +COY H711 H711 H H 0 69.868 0.868 214.283 +COY H712 H712 H H 0 68.574 0.098 214.752 +COY H721 H721 H H 0 70.312 -1.414 214.640 +COY H722 H722 H H 0 70.667 -0.968 213.168 +COY H731 H731 H H 0 69.707 -2.824 212.626 +COY H732 H732 H H 0 68.394 -1.962 212.653 +COY H741 H741 H H 0 67.468 -3.066 214.169 +COY H742 H742 H H 0 68.746 -3.138 215.089 +COY H751 H751 H H 0 68.694 -4.888 212.923 +COY H752 H752 H H 0 69.341 -5.111 214.297 +COY H6A1 H6A1 H H 0 64.443 2.780 209.901 +COY H6A2 H6A2 H H 0 65.826 2.449 209.352 +COY H8A H8A H H 0 69.823 0.652 211.299 +COY H2A H2A H H 0 64.485 1.746 214.144 loop_ _chem_comp_tree.comp_id @@ -237,463 +236,673 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -COY O5 n/a P START -COY P O5 O3 . -COY O4 P . . -COY O2 P C3R . -COY C3R O2 C4R . -COY H3R C3R . . -COY C4R C3R O6R . -COY H4R C4R . . -COY C5R C4R O8R . -COY H5R1 C5R . . -COY H5R2 C5R . . -COY O8R C5R HOR8 . -COY HOR8 O8R . . -COY O6R C4R C1R . -COY C1R O6R C2R . -COY H1R C1R . . -COY N1B C1R C8B . -COY C8B N1B C7B . -COY C7B C8B C6B . -COY H7B C7B . . -COY C6B C7B C5B . -COY C6M C6B HM61 . -COY HM63 C6M . . -COY HM62 C6M . . -COY HM61 C6M . . -COY C5B C6B C4B . -COY C5M C5B HM51 . -COY HM53 C5M . . -COY HM52 C5M . . -COY HM51 C5M . . -COY C4B C5B C9B . -COY H4B C4B . . -COY C9B C4B N3B . -COY N3B C9B C2B . -COY C2B N3B H2B . -COY H2B C2B . . -COY C2R C1R O7R . -COY H2R C2R . . -COY O7R C2R HOR7 . -COY HOR7 O7R . . -COY O3 P C2P . -COY C2P O3 C1P . -COY H2P C2P . . -COY C3P C2P H3P1 . -COY H3P3 C3P . . -COY H3P2 C3P . . -COY H3P1 C3P . . -COY C1P C2P N59 . -COY H1P1 C1P . . -COY H1P2 C1P . . -COY N59 C1P C57 . -COY H59 N59 . . -COY C57 N59 C56 . -COY O58 C57 . . -COY C56 C57 C55 . -COY H561 C56 . . -COY H562 C56 . . -COY C55 C56 C17 . -COY H551 C55 . . -COY H552 C55 . . -COY C17 C55 C16 . -COY C54 C17 H541 . -COY H543 C54 . . -COY H542 C54 . . -COY H541 C54 . . -COY C18 C17 C19 . -COY H18 C18 . . -COY C60 C18 C61 . -COY H601 C60 . . -COY H602 C60 . . -COY C61 C60 O63 . -COY N62 C61 H621 . -COY H622 N62 . . -COY H621 N62 . . -COY O63 C61 . . -COY C19 C18 N24 . -COY H119 C19 . . -COY C1 C19 C20 . -COY C20 C1 H201 . -COY H203 C20 . . -COY H202 C20 . . -COY H201 C20 . . -COY N24 C19 CO . -COY CO N24 C75 . -COY C75 CO C74 . -COY H751 C75 . . -COY H752 C75 . . -COY C74 C75 C73 . -COY H741 C74 . . -COY H742 C74 . . -COY C73 C74 C72 . -COY H731 C73 . . -COY H732 C73 . . -COY C72 C73 C71 . -COY H721 C72 . . -COY H722 C72 . . -COY C71 C72 N9A . -COY H711 C71 . . -COY H712 C71 . . -COY N9A C71 C4A . -COY C8A N9A N7A . -COY H8A C8A . . -COY N7A C8A . . -COY C4A N9A N3A . -COY C5A C4A . . -COY N3A C4A C2A . -COY C2A N3A N1A . -COY H2A C2A . . -COY N1A C2A C6A . -COY C6A N1A N6A . -COY N6A C6A H6A1 . -COY H6A2 N6A . . -COY H6A1 N6A . . -COY C16 C17 C15 . -COY H116 C16 . . -COY C15 C16 C14 . -COY C53 C15 H531 . -COY H533 C53 . . -COY H532 C53 . . -COY H531 C53 . . -COY C14 C15 C13 . -COY N23 C14 . . -COY C13 C14 C12 . -COY H13 C13 . . -COY C48 C13 C49 . -COY H481 C48 . . -COY H482 C48 . . -COY C49 C48 C50 . -COY H491 C49 . . -COY H492 C49 . . -COY C50 C49 O51 . -COY N52 C50 H521 . -COY H522 N52 . . -COY H521 N52 . . -COY O51 C50 . . -COY C12 C13 C11 . -COY C46 C12 H461 . -COY H463 C46 . . -COY H462 C46 . . -COY H461 C46 . . -COY C47 C12 H471 . -COY H473 C47 . . -COY H472 C47 . . -COY H471 C47 . . -COY C11 C12 C10 . -COY H111 C11 . . -COY C10 C11 C9 . -COY H10 C10 . . -COY C9 C10 C8 . -COY N22 C9 . . -COY C8 C9 C7 . -COY H8 C8 . . -COY C41 C8 C42 . -COY H411 C41 . . -COY H412 C41 . . -COY C42 C41 C43 . -COY H421 C42 . . -COY H422 C42 . . -COY C43 C42 O44 . -COY N45 C43 H451 . -COY H452 N45 . . -COY H451 N45 . . -COY O44 C43 . . -COY C7 C8 C6 . -COY C36 C7 H361 . -COY H363 C36 . . -COY H362 C36 . . -COY H361 C36 . . -COY C37 C7 C38 . -COY H371 C37 . . -COY H372 C37 . . -COY C38 C37 O39 . -COY N40 C38 H401 . -COY H402 N40 . . -COY H401 N40 . . -COY O39 C38 . . -COY C6 C7 C5 . -COY H66 C6 . . -COY C5 C6 C4 . -COY C35 C5 H351 . -COY H353 C35 . . -COY H352 C35 . . -COY H351 C35 . . -COY C4 C5 C3 . -COY N21 C4 . . -COY C3 C4 C2 . -COY H3 C3 . . -COY C30 C3 C31 . -COY H301 C30 . . -COY H302 C30 . . -COY C31 C30 C32 . -COY H311 C31 . . -COY H312 C31 . . -COY C32 C31 O34 . -COY N33 C32 H331 . -COY H332 N33 . . -COY H331 N33 . . -COY O34 C32 . . -COY C2 C3 C26 . -COY C25 C2 H251 . -COY H253 C25 . . -COY H252 C25 . . -COY H251 C25 . . -COY C26 C2 C27 . -COY H261 C26 . . -COY H262 C26 . . -COY C27 C26 N29 . -COY O28 C27 . . -COY N29 C27 H291 . -COY H292 N29 . . -COY H291 N29 . END -COY CO N21 . ADD -COY CO N22 . ADD -COY CO N23 . ADD -COY N21 C1 . ADD -COY N22 C6 . ADD -COY N23 C11 . ADD -COY N24 C16 . ADD -COY C1 C2 . ADD -COY C3R C2R . ADD -COY N1B C2B . ADD -COY C8B C9B . ADD -COY C6A C5A . ADD -COY C5A N7A . ADD +COY O5 n/a P START +COY P O5 O3 . +COY O4 P . . +COY O2 P C3R . +COY C3R O2 C4R . +COY H3R C3R . . +COY C4R C3R O6R . +COY H4R C4R . . +COY C5R C4R O8R . +COY H5R1 C5R . . +COY H5R2 C5R . . +COY O8R C5R HOR8 . +COY HOR8 O8R . . +COY O6R C4R C1R . +COY C1R O6R C2R . +COY H1R C1R . . +COY N1B C1R C8B . +COY C8B N1B C7B . +COY C7B C8B C6B . +COY H7B C7B . . +COY C6B C7B C5B . +COY C6M C6B HM61 . +COY HM63 C6M . . +COY HM62 C6M . . +COY HM61 C6M . . +COY C5B C6B C4B . +COY C5M C5B HM51 . +COY HM53 C5M . . +COY HM52 C5M . . +COY HM51 C5M . . +COY C4B C5B C9B . +COY H4B C4B . . +COY C9B C4B N3B . +COY N3B C9B C2B . +COY C2B N3B H2B . +COY H2B C2B . . +COY C2R C1R O7R . +COY H2R C2R . . +COY O7R C2R HOR7 . +COY HOR7 O7R . . +COY O3 P C2P . +COY C2P O3 C1P . +COY H2P C2P . . +COY C3P C2P H3P1 . +COY H3P3 C3P . . +COY H3P2 C3P . . +COY H3P1 C3P . . +COY C1P C2P N59 . +COY H1P1 C1P . . +COY H1P2 C1P . . +COY N59 C1P C57 . +COY H59 N59 . . +COY C57 N59 C56 . +COY O58 C57 . . +COY C56 C57 C55 . +COY H561 C56 . . +COY H562 C56 . . +COY C55 C56 C17 . +COY H551 C55 . . +COY H552 C55 . . +COY C17 C55 C16 . +COY C54 C17 H541 . +COY H543 C54 . . +COY H542 C54 . . +COY H541 C54 . . +COY C18 C17 C19 . +COY H18 C18 . . +COY C60 C18 C61 . +COY H601 C60 . . +COY H602 C60 . . +COY C61 C60 O63 . +COY N62 C61 H621 . +COY H622 N62 . . +COY H621 N62 . . +COY O63 C61 . . +COY C19 C18 N24 . +COY H119 C19 . . +COY C1 C19 C20 . +COY C20 C1 H201 . +COY H203 C20 . . +COY H202 C20 . . +COY H201 C20 . . +COY N24 C19 CO . +COY CO N24 C75 . +COY C75 CO C74 . +COY H751 C75 . . +COY H752 C75 . . +COY C74 C75 C73 . +COY H741 C74 . . +COY H742 C74 . . +COY C73 C74 C72 . +COY H731 C73 . . +COY H732 C73 . . +COY C72 C73 C71 . +COY H721 C72 . . +COY H722 C72 . . +COY C71 C72 N9A . +COY H711 C71 . . +COY H712 C71 . . +COY N9A C71 C4A . +COY C8A N9A N7A . +COY H8A C8A . . +COY N7A C8A . . +COY C4A N9A N3A . +COY C5A C4A . . +COY N3A C4A C2A . +COY C2A N3A N1A . +COY H2A C2A . . +COY N1A C2A C6A . +COY C6A N1A N6A . +COY N6A C6A H6A1 . +COY H6A2 N6A . . +COY H6A1 N6A . . +COY C16 C17 C15 . +COY H116 C16 . . +COY C15 C16 C14 . +COY C53 C15 H531 . +COY H533 C53 . . +COY H532 C53 . . +COY H531 C53 . . +COY C14 C15 C13 . +COY N23 C14 . . +COY C13 C14 C12 . +COY H13 C13 . . +COY C48 C13 C49 . +COY H481 C48 . . +COY H482 C48 . . +COY C49 C48 C50 . +COY H491 C49 . . +COY H492 C49 . . +COY C50 C49 O51 . +COY N52 C50 H521 . +COY H522 N52 . . +COY H521 N52 . . +COY O51 C50 . . +COY C12 C13 C11 . +COY C46 C12 H461 . +COY H463 C46 . . +COY H462 C46 . . +COY H461 C46 . . +COY C47 C12 H471 . +COY H473 C47 . . +COY H472 C47 . . +COY H471 C47 . . +COY C11 C12 C10 . +COY H111 C11 . . +COY C10 C11 C9 . +COY H10 C10 . . +COY C9 C10 C8 . +COY N22 C9 . . +COY C8 C9 C7 . +COY H8 C8 . . +COY C41 C8 C42 . +COY H411 C41 . . +COY H412 C41 . . +COY C42 C41 C43 . +COY H421 C42 . . +COY H422 C42 . . +COY C43 C42 O44 . +COY N45 C43 H451 . +COY H452 N45 . . +COY H451 N45 . . +COY O44 C43 . . +COY C7 C8 C6 . +COY C36 C7 H361 . +COY H363 C36 . . +COY H362 C36 . . +COY H361 C36 . . +COY C37 C7 C38 . +COY H371 C37 . . +COY H372 C37 . . +COY C38 C37 O39 . +COY N40 C38 H401 . +COY H402 N40 . . +COY H401 N40 . . +COY O39 C38 . . +COY C6 C7 C5 . +COY H66 C6 . . +COY C5 C6 C4 . +COY C35 C5 H351 . +COY H353 C35 . . +COY H352 C35 . . +COY H351 C35 . . +COY C4 C5 C3 . +COY N21 C4 . . +COY C3 C4 C2 . +COY H3 C3 . . +COY C30 C3 C31 . +COY H301 C30 . . +COY H302 C30 . . +COY C31 C30 C32 . +COY H311 C31 . . +COY H312 C31 . . +COY C32 C31 O34 . +COY N33 C32 H331 . +COY H332 N33 . . +COY H331 N33 . . +COY O34 C32 . . +COY C2 C3 C26 . +COY C25 C2 H251 . +COY H253 C25 . . +COY H252 C25 . . +COY H251 C25 . . +COY C26 C2 C27 . +COY H261 C26 . . +COY H262 C26 . . +COY C27 C26 N29 . +COY O28 C27 . . +COY N29 C27 H291 . +COY H292 N29 . . +COY H291 N29 . END +COY CO N21 . ADD +COY CO N22 . ADD +COY CO N23 . ADD +COY N21 C1 . ADD +COY N22 C6 . ADD +COY N23 C11 . ADD +COY N24 C16 . ADD +COY C1 C2 . ADD +COY C3R C2R . ADD +COY N1B C2B . ADD +COY C8B C9B . ADD +COY C6A C5A . ADD +COY C5A N7A . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +COY N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +COY N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +COY N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +COY N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +COY C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +COY C20 C(C[5]C[5]2N[5])(H)3 +COY C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +COY C25 C(C[5]C[5]2C)(H)3 +COY C26 C(C[5]C[5]2C)(CNO)(H)2 +COY C27 C(CC[5]HH)(NHH)(O) +COY O28 O(CCN) +COY N29 N(CCO)(H)2 +COY C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +COY C30 C(C[5]C[5]2H)(CCHH)(H)2 +COY C31 C(CC[5]HH)(CNO)(H)2 +COY C32 C(CCHH)(NHH)(O) +COY O34 O(CCN) +COY N33 N(CCO)(H)2 +COY C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +COY C5 C(C[5]C[5]N[5])2(CH3) +COY C35 C(CC[5]2)(H)3 +COY C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +COY C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +COY C36 C(C[5]C[5]2C)(H)3 +COY C37 C(C[5]C[5]2C)(CNO)(H)2 +COY C38 C(CC[5]HH)(NHH)(O) +COY O39 O(CCN) +COY N40 N(CCO)(H)2 +COY C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +COY C41 C(C[5]C[5]2H)(CCHH)(H)2 +COY C42 C(CC[5]HH)(CNO)(H)2 +COY C43 C(CCHH)(NHH)(O) +COY O44 O(CCN) +COY N45 N(CCO)(H)2 +COY C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +COY C10 C(C[5]C[5]N[5])2(H) +COY C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +COY C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +COY C46 C(C[5]C[5]2C)(H)3 +COY C47 C(C[5]C[5]2C)(H)3 +COY C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +COY C48 C(C[5]C[5]2H)(CCHH)(H)2 +COY C49 C(CC[5]HH)(CNO)(H)2 +COY C50 C(CCHH)(NHH)(O) +COY O51 O(CCN) +COY N52 N(CCO)(H)2 +COY C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +COY C15 C(C[5]C[5]N[5])2(CH3) +COY C53 C(CC[5]2)(H)3 +COY C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +COY C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +COY C54 C(C[5]C[5]2C)(H)3 +COY C55 C(C[5]C[5]2C)(CCHH)(H)2 +COY C56 C(CC[5]HH)(CNO)(H)2 +COY C57 C(CCHH)(NCH)(O) +COY O58 O(CCN) +COY N59 N(CCHH)(CCO)(H) +COY C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +COY C60 C(C[5]C[5]2H)(CNO)(H)2 +COY C61 C(CC[5]HH)(NHH)(O) +COY O63 O(CCN) +COY N62 N(CCO)(H)2 +COY C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +COY C1P C(CCHO)(NCH)(H)2 +COY C2P C(CHHN)(CH3)(OP)(H) +COY C3P C(CCHO)(H)3 +COY O3 O(CCCH)(PO3) +COY O4 O(PO3) +COY O5 O(PO3) +COY P P(OC[5])(OC)(O)2 +COY O2 O(C[5]C[5]2H)(PO3) +COY C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +COY C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +COY O7R O(C[5]C[5]2H)(H) +COY C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +COY O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +COY C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +COY C5R C(C[5]C[5]O[5]H)(OH)(H)2 +COY O8R O(CC[5]HH)(H) +COY N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +COY C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +COY C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +COY N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +COY C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +COY C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +COY C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +COY C5M C(C[6a]C[6a]2)(H)3 +COY C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +COY C6M C(C[6a]C[6a]2)(H)3 +COY C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +COY C71 C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +COY C72 C(CN[5a]HH)(CCHH)(H)2 +COY C73 C(CCHH)2(H)2 +COY C74 C(CCHH)(CHH)(H)2 +COY C75 C(CCHH)(H)2 +COY N6A N(C[6a]C[5a,6a]N[6a])(H)2 +COY C6A C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +COY C5A C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +COY N7A N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +COY C8A C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>} +COY N9A N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>} +COY C4A C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>} +COY N3A N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +COY C2A C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +COY N1A N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +COY H201 H(CC[5]HH) +COY H202 H(CC[5]HH) +COY H203 H(CC[5]HH) +COY H251 H(CC[5]HH) +COY H252 H(CC[5]HH) +COY H253 H(CC[5]HH) +COY H261 H(CC[5]CH) +COY H262 H(CC[5]CH) +COY H291 H(NCH) +COY H292 H(NCH) +COY H3 H(C[5]C[5]2C) +COY H301 H(CC[5]CH) +COY H302 H(CC[5]CH) +COY H311 H(CCCH) +COY H312 H(CCCH) +COY H331 H(NCH) +COY H332 H(NCH) +COY H351 H(CCHH) +COY H352 H(CCHH) +COY H353 H(CCHH) +COY H361 H(CC[5]HH) +COY H362 H(CC[5]HH) +COY H363 H(CC[5]HH) +COY H371 H(CC[5]CH) +COY H372 H(CC[5]CH) +COY H401 H(NCH) +COY H402 H(NCH) +COY H8 H(C[5]C[5]2C) +COY H411 H(CC[5]CH) +COY H412 H(CC[5]CH) +COY H421 H(CCCH) +COY H422 H(CCCH) +COY H451 H(NCH) +COY H452 H(NCH) +COY H10 H(CC[5]2) +COY H461 H(CC[5]HH) +COY H462 H(CC[5]HH) +COY H463 H(CC[5]HH) +COY H471 H(CC[5]HH) +COY H472 H(CC[5]HH) +COY H473 H(CC[5]HH) +COY H13 H(C[5]C[5]2C) +COY H481 H(CC[5]CH) +COY H482 H(CC[5]CH) +COY H491 H(CCCH) +COY H492 H(CCCH) +COY H521 H(NCH) +COY H522 H(NCH) +COY H531 H(CCHH) +COY H532 H(CCHH) +COY H533 H(CCHH) +COY H541 H(CC[5]HH) +COY H542 H(CC[5]HH) +COY H543 H(CC[5]HH) +COY H551 H(CC[5]CH) +COY H552 H(CC[5]CH) +COY H561 H(CCCH) +COY H562 H(CCCH) +COY H59 H(NCC) +COY H18 H(C[5]C[5]2C) +COY H601 H(CC[5]CH) +COY H602 H(CC[5]CH) +COY H621 H(NCH) +COY H622 H(NCH) +COY H H(C[5]C[5]2N[5]) +COY H1P1 H(CCHN) +COY H1P2 H(CCHN) +COY H2P H(CCCO) +COY H3P1 H(CCHH) +COY H3P2 H(CCHH) +COY H3P3 H(CCHH) +COY H3R H(C[5]C[5]2O) +COY H2R H(C[5]C[5]2O) +COY HOR7 H(OC[5]) +COY H1R H(C[5]N[5a]C[5]O[5]) +COY H4R H(C[5]C[5]O[5]C) +COY H5R1 H(CC[5]HO) +COY H5R2 H(CC[5]HO) +COY HOR8 H(OC) +COY H2B H(C[5a]N[5a]2) +COY H4B H(C[6a]C[5a,6a]C[6a]) +COY HM51 H(CC[6a]HH) +COY HM52 H(CC[6a]HH) +COY HM53 H(CC[6a]HH) +COY HM61 H(CC[6a]HH) +COY HM62 H(CC[6a]HH) +COY HM63 H(CC[6a]HH) +COY H7B H(C[6a]C[5a,6a]C[6a]) +COY H711 H(CN[5a]CH) +COY H712 H(CN[5a]CH) +COY H721 H(CCCH) +COY H722 H(CCCH) +COY H731 H(CCCH) +COY H732 H(CCCH) +COY H741 H(CCCH) +COY H742 H(CCCH) +COY H751 H(CCH) +COY H752 H(CCH) +COY H6A1 H(NC[6a]H) +COY H6A2 H(NC[6a]H) +COY H8A H(C[5a]N[5a]2) +COY H2A H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COY CO N21 single 1.810 0.020 1.810 0.020 -COY CO N22 single 1.810 0.020 1.810 0.020 -COY CO N23 single 1.810 0.020 1.810 0.020 -COY CO N24 single 1.900 0.020 1.900 0.020 -COY C75 CO single 1.980 0.020 1.980 0.020 -COY N21 C1 single 1.455 0.020 1.455 0.020 -COY N21 C4 single 1.330 0.020 1.330 0.020 -COY N22 C6 single 1.455 0.020 1.455 0.020 -COY N22 C9 single 1.330 0.020 1.330 0.020 -COY N23 C11 single 1.455 0.020 1.455 0.020 -COY N23 C14 single 1.330 0.020 1.330 0.020 -COY N24 C16 single 1.469 0.020 1.469 0.020 -COY N24 C19 single 1.469 0.020 1.469 0.020 -COY C20 C1 single 1.524 0.020 1.524 0.020 -COY C1 C2 single 1.524 0.020 1.524 0.020 -COY C1 C19 single 1.524 0.020 1.524 0.020 -COY H201 C20 single 1.089 0.010 0.989 0.005 -COY H202 C20 single 1.089 0.010 0.989 0.005 -COY H203 C20 single 1.089 0.010 0.989 0.005 -COY C25 C2 single 1.524 0.020 1.524 0.020 -COY C26 C2 single 1.524 0.020 1.524 0.020 -COY C2 C3 single 1.524 0.020 1.524 0.020 -COY H251 C25 single 1.089 0.010 0.989 0.005 -COY H252 C25 single 1.089 0.010 0.989 0.005 -COY H253 C25 single 1.089 0.010 0.989 0.005 -COY C27 C26 single 1.510 0.020 1.510 0.020 -COY H261 C26 single 1.089 0.010 0.989 0.005 -COY H262 C26 single 1.089 0.010 0.989 0.005 -COY O28 C27 double 1.220 0.020 1.220 0.020 -COY N29 C27 single 1.332 0.020 1.332 0.020 -COY H291 N29 single 1.016 0.010 0.899 0.007 -COY H292 N29 single 1.016 0.010 0.899 0.007 -COY C30 C3 single 1.524 0.020 1.524 0.020 -COY C3 C4 single 1.500 0.020 1.500 0.020 -COY H3 C3 single 1.089 0.010 0.989 0.005 -COY C31 C30 single 1.524 0.020 1.524 0.020 -COY H301 C30 single 1.089 0.010 0.989 0.005 -COY H302 C30 single 1.089 0.010 0.989 0.005 -COY C32 C31 single 1.510 0.020 1.510 0.020 -COY H311 C31 single 1.089 0.010 0.989 0.005 -COY H312 C31 single 1.089 0.010 0.989 0.005 -COY O34 C32 double 1.220 0.020 1.220 0.020 -COY N33 C32 single 1.332 0.020 1.332 0.020 -COY H331 N33 single 1.016 0.010 0.899 0.007 -COY H332 N33 single 1.016 0.010 0.899 0.007 -COY C4 C5 double 1.330 0.020 1.330 0.020 -COY C35 C5 single 1.500 0.020 1.500 0.020 -COY C5 C6 single 1.500 0.020 1.500 0.020 -COY H351 C35 single 1.089 0.010 0.989 0.005 -COY H352 C35 single 1.089 0.010 0.989 0.005 -COY H353 C35 single 1.089 0.010 0.989 0.005 -COY C6 C7 single 1.524 0.020 1.524 0.020 -COY H66 C6 single 1.089 0.010 0.989 0.005 -COY C36 C7 single 1.524 0.020 1.524 0.020 -COY C37 C7 single 1.524 0.020 1.524 0.020 -COY C7 C8 single 1.524 0.020 1.524 0.020 -COY H361 C36 single 1.089 0.010 0.989 0.005 -COY H362 C36 single 1.089 0.010 0.989 0.005 -COY H363 C36 single 1.089 0.010 0.989 0.005 -COY C38 C37 single 1.510 0.020 1.510 0.020 -COY H371 C37 single 1.089 0.010 0.989 0.005 -COY H372 C37 single 1.089 0.010 0.989 0.005 -COY O39 C38 double 1.220 0.020 1.220 0.020 -COY N40 C38 single 1.332 0.020 1.332 0.020 -COY H401 N40 single 1.016 0.010 0.899 0.007 -COY H402 N40 single 1.016 0.010 0.899 0.007 -COY C41 C8 single 1.524 0.020 1.524 0.020 -COY C8 C9 single 1.500 0.020 1.500 0.020 -COY H8 C8 single 1.089 0.010 0.989 0.005 -COY C42 C41 single 1.524 0.020 1.524 0.020 -COY H411 C41 single 1.089 0.010 0.989 0.005 -COY H412 C41 single 1.089 0.010 0.989 0.005 -COY C43 C42 single 1.510 0.020 1.510 0.020 -COY H421 C42 single 1.089 0.010 0.989 0.005 -COY H422 C42 single 1.089 0.010 0.989 0.005 -COY O44 C43 double 1.220 0.020 1.220 0.020 -COY N45 C43 single 1.332 0.020 1.332 0.020 -COY H451 N45 single 1.016 0.010 0.899 0.007 -COY H452 N45 single 1.016 0.010 0.899 0.007 -COY C9 C10 double 1.340 0.020 1.340 0.020 -COY C10 C11 single 1.510 0.020 1.510 0.020 -COY H10 C10 single 1.082 0.013 0.975 0.010 -COY C11 C12 single 1.524 0.020 1.524 0.020 -COY H111 C11 single 1.089 0.010 0.989 0.005 -COY C46 C12 single 1.524 0.020 1.524 0.020 -COY C47 C12 single 1.524 0.020 1.524 0.020 -COY C12 C13 single 1.524 0.020 1.524 0.020 -COY H461 C46 single 1.089 0.010 0.989 0.005 -COY H462 C46 single 1.089 0.010 0.989 0.005 -COY H463 C46 single 1.089 0.010 0.989 0.005 -COY H471 C47 single 1.089 0.010 0.989 0.005 -COY H472 C47 single 1.089 0.010 0.989 0.005 -COY H473 C47 single 1.089 0.010 0.989 0.005 -COY C48 C13 single 1.524 0.020 1.524 0.020 -COY C13 C14 single 1.500 0.020 1.500 0.020 -COY H13 C13 single 1.089 0.010 0.989 0.005 -COY C49 C48 single 1.524 0.020 1.524 0.020 -COY H481 C48 single 1.089 0.010 0.989 0.005 -COY H482 C48 single 1.089 0.010 0.989 0.005 -COY C50 C49 single 1.510 0.020 1.510 0.020 -COY H491 C49 single 1.089 0.010 0.989 0.005 -COY H492 C49 single 1.089 0.010 0.989 0.005 -COY O51 C50 double 1.220 0.020 1.220 0.020 -COY N52 C50 single 1.332 0.020 1.332 0.020 -COY H521 N52 single 1.016 0.010 0.899 0.007 -COY H522 N52 single 1.016 0.010 0.899 0.007 -COY C14 C15 double 1.330 0.020 1.330 0.020 -COY C53 C15 single 1.500 0.020 1.500 0.020 -COY C15 C16 single 1.500 0.020 1.500 0.020 -COY H531 C53 single 1.089 0.010 0.989 0.005 -COY H532 C53 single 1.089 0.010 0.989 0.005 -COY H533 C53 single 1.089 0.010 0.989 0.005 -COY C16 C17 single 1.524 0.020 1.524 0.020 -COY H116 C16 single 1.089 0.010 0.989 0.005 -COY C54 C17 single 1.524 0.020 1.524 0.020 -COY C17 C55 single 1.524 0.020 1.524 0.020 -COY C18 C17 single 1.524 0.020 1.524 0.020 -COY H541 C54 single 1.089 0.010 0.989 0.005 -COY H542 C54 single 1.089 0.010 0.989 0.005 -COY H543 C54 single 1.089 0.010 0.989 0.005 -COY C55 C56 single 1.524 0.020 1.524 0.020 -COY H551 C55 single 1.089 0.010 0.989 0.005 -COY H552 C55 single 1.089 0.010 0.989 0.005 -COY C56 C57 single 1.510 0.020 1.510 0.020 -COY H561 C56 single 1.089 0.010 0.989 0.005 -COY H562 C56 single 1.089 0.010 0.989 0.005 -COY O58 C57 double 1.220 0.020 1.220 0.020 -COY C57 N59 single 1.330 0.020 1.330 0.020 -COY N59 C1P single 1.450 0.020 1.450 0.020 -COY H59 N59 single 1.016 0.010 0.899 0.007 -COY C60 C18 single 1.524 0.020 1.524 0.020 -COY C19 C18 single 1.524 0.020 1.524 0.020 -COY H18 C18 single 1.089 0.010 0.989 0.005 -COY C61 C60 single 1.510 0.020 1.510 0.020 -COY H601 C60 single 1.089 0.010 0.989 0.005 -COY H602 C60 single 1.089 0.010 0.989 0.005 -COY O63 C61 double 1.220 0.020 1.220 0.020 -COY N62 C61 single 1.332 0.020 1.332 0.020 -COY H621 N62 single 1.016 0.010 0.899 0.007 -COY H622 N62 single 1.016 0.010 0.899 0.007 -COY H119 C19 single 1.089 0.010 0.989 0.005 -COY C1P C2P single 1.524 0.020 1.524 0.020 -COY H1P1 C1P single 1.089 0.010 0.989 0.005 -COY H1P2 C1P single 1.089 0.010 0.989 0.005 -COY C3P C2P single 1.524 0.020 1.524 0.020 -COY C2P O3 single 1.426 0.020 1.426 0.020 -COY H2P C2P single 1.089 0.010 0.989 0.005 -COY H3P1 C3P single 1.089 0.010 0.989 0.005 -COY H3P2 C3P single 1.089 0.010 0.989 0.005 -COY H3P3 C3P single 1.089 0.010 0.989 0.005 -COY O3 P single 1.610 0.020 1.610 0.020 -COY O4 P deloc 1.510 0.020 1.510 0.020 -COY P O5 deloc 1.510 0.020 1.510 0.020 -COY O2 P single 1.610 0.020 1.610 0.020 -COY C3R O2 single 1.426 0.020 1.426 0.020 -COY C3R C2R single 1.524 0.020 1.524 0.020 -COY C4R C3R single 1.524 0.020 1.524 0.020 -COY H3R C3R single 1.089 0.010 0.989 0.005 -COY O7R C2R single 1.432 0.020 1.432 0.020 -COY C2R C1R single 1.524 0.020 1.524 0.020 -COY H2R C2R single 1.089 0.010 0.989 0.005 -COY HOR7 O7R single 0.970 0.012 0.839 0.014 -COY C1R O6R single 1.426 0.020 1.426 0.020 -COY N1B C1R single 1.485 0.020 1.485 0.020 -COY H1R C1R single 1.089 0.010 0.989 0.005 -COY O6R C4R single 1.426 0.020 1.426 0.020 -COY C5R C4R single 1.524 0.020 1.524 0.020 -COY H4R C4R single 1.089 0.010 0.989 0.005 -COY O8R C5R single 1.432 0.020 1.432 0.020 -COY H5R1 C5R single 1.089 0.010 0.989 0.005 -COY H5R2 C5R single 1.089 0.010 0.989 0.005 -COY HOR8 O8R single 0.970 0.012 0.839 0.014 -COY C8B N1B single 1.337 0.020 1.337 0.020 -COY N1B C2B single 1.337 0.020 1.337 0.020 -COY C8B C9B single 1.490 0.020 1.490 0.020 -COY C7B C8B double 1.390 0.020 1.390 0.020 -COY C2B N3B double 1.350 0.020 1.350 0.020 -COY H2B C2B single 1.082 0.013 0.975 0.010 -COY N3B C9B single 1.350 0.020 1.350 0.020 -COY C9B C4B double 1.390 0.020 1.390 0.020 -COY C4B C5B single 1.390 0.020 1.390 0.020 -COY H4B C4B single 1.082 0.013 0.975 0.010 -COY C5M C5B single 1.506 0.020 1.506 0.020 -COY C5B C6B double 1.487 0.020 1.487 0.020 -COY HM51 C5M single 1.089 0.010 0.989 0.005 -COY HM52 C5M single 1.089 0.010 0.989 0.005 -COY HM53 C5M single 1.089 0.010 0.989 0.005 -COY C6M C6B single 1.506 0.020 1.506 0.020 -COY C6B C7B single 1.390 0.020 1.390 0.020 -COY HM61 C6M single 1.089 0.010 0.989 0.005 -COY HM62 C6M single 1.089 0.010 0.989 0.005 -COY HM63 C6M single 1.089 0.010 0.989 0.005 -COY H7B C7B single 1.082 0.013 0.975 0.010 -COY C71 C72 single 1.524 0.020 1.524 0.020 -COY N9A C71 single 1.462 0.020 1.462 0.020 -COY H711 C71 single 1.089 0.010 0.989 0.005 -COY H712 C71 single 1.089 0.010 0.989 0.005 -COY C72 C73 single 1.524 0.020 1.524 0.020 -COY H721 C72 single 1.089 0.010 0.989 0.005 -COY H722 C72 single 1.089 0.010 0.989 0.005 -COY C73 C74 single 1.524 0.020 1.524 0.020 -COY H731 C73 single 1.089 0.010 0.989 0.005 -COY H732 C73 single 1.089 0.010 0.989 0.005 -COY C74 C75 single 1.524 0.020 1.524 0.020 -COY H741 C74 single 1.089 0.010 0.989 0.005 -COY H742 C74 single 1.089 0.010 0.989 0.005 -COY H751 C75 single 1.089 0.010 0.989 0.005 -COY H752 C75 single 1.089 0.010 0.989 0.005 -COY N6A C6A single 1.355 0.020 1.355 0.020 -COY H6A1 N6A single 1.016 0.010 0.899 0.007 -COY H6A2 N6A single 1.016 0.010 0.899 0.007 -COY C6A C5A double 1.490 0.020 1.490 0.020 -COY C6A N1A single 1.350 0.020 1.350 0.020 -COY C5A N7A single 1.350 0.020 1.350 0.020 -COY C5A C4A single 1.490 0.020 1.490 0.020 -COY N7A C8A double 1.350 0.020 1.350 0.020 -COY C8A N9A single 1.337 0.020 1.337 0.020 -COY H8A C8A single 1.082 0.013 0.975 0.010 -COY C4A N9A single 1.337 0.020 1.337 0.020 -COY N3A C4A double 1.355 0.020 1.355 0.020 -COY C2A N3A single 1.337 0.020 1.337 0.020 -COY N1A C2A double 1.337 0.020 1.337 0.020 -COY H2A C2A single 1.082 0.013 0.975 0.010 +COY CO N21 SING n 1.91 0.02 1.91 0.02 +COY CO N22 SING n 1.91 0.02 1.91 0.02 +COY CO N23 SING n 1.91 0.02 1.91 0.02 +COY CO N24 SING n 1.91 0.02 1.91 0.02 +COY CO C75 SING n 1.95 0.04 1.95 0.04 +COY N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 +COY N21 C4 SINGLE n 1.294 0.0168 1.294 0.0168 +COY N22 C6 DOUBLE n 1.357 0.0200 1.357 0.0200 +COY N22 C9 SINGLE n 1.355 0.0191 1.355 0.0191 +COY N23 C11 DOUBLE n 1.357 0.0200 1.357 0.0200 +COY N23 C14 SINGLE n 1.357 0.0200 1.357 0.0200 +COY N24 C16 DOUBLE n 1.294 0.0168 1.294 0.0168 +COY N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 +COY C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +COY C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +COY C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +COY C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +COY C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +COY C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +COY C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +COY C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +COY C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +COY C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +COY C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +COY C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +COY C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +COY C4 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +COY C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +COY C5 C6 SINGLE n 1.347 0.0200 1.347 0.0200 +COY C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +COY C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +COY C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +COY C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +COY C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +COY C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +COY C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +COY C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +COY C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +COY C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +COY C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +COY C9 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +COY C10 C11 SINGLE n 1.369 0.0200 1.369 0.0200 +COY C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +COY C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +COY C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +COY C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +COY C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +COY C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +COY C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +COY C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +COY C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +COY C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +COY C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +COY C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +COY C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +COY C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +COY C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +COY C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +COY C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +COY C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +COY C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +COY C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +COY N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +COY C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +COY C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +COY C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +COY C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +COY C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +COY C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +COY C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +COY C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +COY O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +COY O4 P DOUBLE n 1.491 0.0100 1.491 0.0100 +COY O5 P SINGLE n 1.491 0.0100 1.491 0.0100 +COY P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +COY O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +COY C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +COY C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +COY C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +COY C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +COY C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +COY C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +COY O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +COY C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +COY C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +COY N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +COY N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +COY C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +COY C8B C7B SINGLE y 1.391 0.0100 1.391 0.0100 +COY C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +COY N3B C9B SINGLE y 1.395 0.0100 1.395 0.0100 +COY C9B C4B SINGLE y 1.395 0.0100 1.395 0.0100 +COY C4B C5B DOUBLE y 1.380 0.0100 1.380 0.0100 +COY C5B C5M SINGLE n 1.510 0.0115 1.510 0.0115 +COY C5B C6B SINGLE y 1.415 0.0124 1.415 0.0124 +COY C6B C6M SINGLE n 1.505 0.0114 1.505 0.0114 +COY C6B C7B DOUBLE y 1.387 0.0100 1.387 0.0100 +COY C71 C72 SINGLE n 1.520 0.0199 1.520 0.0199 +COY C71 N9A SINGLE n 1.464 0.0100 1.464 0.0100 +COY C72 C73 SINGLE n 1.525 0.0102 1.525 0.0102 +COY C73 C74 SINGLE n 1.512 0.0200 1.512 0.0200 +COY C74 C75 SINGLE n 1.506 0.0200 1.506 0.0200 +COY N6A C6A SINGLE n 1.332 0.0107 1.332 0.0107 +COY C6A C5A DOUBLE y 1.407 0.0100 1.407 0.0100 +COY C6A N1A SINGLE y 1.355 0.0106 1.355 0.0106 +COY C5A N7A SINGLE y 1.388 0.0100 1.388 0.0100 +COY C5A C4A SINGLE y 1.383 0.0100 1.383 0.0100 +COY N7A C8A DOUBLE y 1.314 0.0100 1.314 0.0100 +COY C8A N9A SINGLE y 1.369 0.0100 1.369 0.0100 +COY N9A C4A SINGLE y 1.372 0.0100 1.372 0.0100 +COY C4A N3A DOUBLE y 1.346 0.0100 1.346 0.0100 +COY N3A C2A SINGLE y 1.329 0.0100 1.329 0.0100 +COY C2A N1A DOUBLE y 1.338 0.0100 1.338 0.0100 +COY C20 H201 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C20 H202 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C20 H203 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +COY C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +COY C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +COY C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +COY C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +COY N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +COY C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +COY C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +COY N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +COY C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +COY N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +COY C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +COY C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +COY N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +COY C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +COY C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +COY C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +COY C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +COY N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +COY C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +COY C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +COY C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +COY C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +COY C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +COY N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +COY C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +COY C60 H601 SINGLE n 1.092 0.0100 0.975 0.0153 +COY C60 H602 SINGLE n 1.092 0.0100 0.975 0.0153 +COY N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +COY N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +COY C19 H SINGLE n 1.092 0.0100 0.988 0.0162 +COY C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +COY C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +COY C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +COY C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +COY C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +COY C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +COY C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +COY C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +COY O7R HOR7 SINGLE n 0.972 0.0180 0.839 0.0200 +COY C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +COY C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +COY C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +COY C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +COY O8R HOR8 SINGLE n 0.972 0.0180 0.846 0.0200 +COY C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +COY C4B H4B SINGLE n 1.085 0.0150 0.944 0.0158 +COY C5M HM51 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C5M HM52 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C5M HM53 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C6M HM61 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C6M HM62 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C6M HM63 SINGLE n 1.092 0.0100 0.972 0.0144 +COY C7B H7B SINGLE n 1.085 0.0150 0.954 0.0153 +COY C71 H711 SINGLE n 1.092 0.0100 0.979 0.0105 +COY C71 H712 SINGLE n 1.092 0.0100 0.979 0.0105 +COY C72 H721 SINGLE n 1.092 0.0100 0.982 0.0161 +COY C72 H722 SINGLE n 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120.000 3.000 -COY C35 C5 C4 120.000 3.000 -COY C5 C35 H353 109.470 3.000 -COY C5 C35 H352 109.470 3.000 -COY C5 C35 H351 109.470 3.000 -COY H353 C35 H352 109.470 3.000 -COY H353 C35 H351 109.470 3.000 -COY H352 C35 H351 109.470 3.000 -COY C5 C4 N21 116.500 3.000 -COY C5 C4 C3 120.000 3.000 -COY N21 C4 C3 116.500 3.000 -COY C4 N21 CO 120.000 3.000 -COY C4 N21 C1 121.000 3.000 -COY CO N21 C1 120.000 3.000 -COY C4 C3 H3 108.810 3.000 -COY C4 C3 C30 109.470 3.000 -COY C4 C3 C2 109.470 3.000 -COY H3 C3 C30 108.340 3.000 -COY H3 C3 C2 108.340 3.000 -COY C30 C3 C2 111.000 3.000 -COY C3 C30 H301 109.470 3.000 -COY C3 C30 H302 109.470 3.000 -COY C3 C30 C31 111.000 3.000 -COY H301 C30 H302 107.900 3.000 -COY H301 C30 C31 109.470 3.000 -COY H302 C30 C31 109.470 3.000 -COY C30 C31 H311 109.470 3.000 -COY C30 C31 H312 109.470 3.000 -COY C30 C31 C32 109.470 3.000 -COY H311 C31 H312 107.900 3.000 -COY H311 C31 C32 109.470 3.000 -COY H312 C31 C32 109.470 3.000 -COY C31 C32 N33 116.500 3.000 -COY C31 C32 O34 120.500 3.000 -COY N33 C32 O34 123.000 3.000 -COY C32 N33 H332 120.000 3.000 -COY C32 N33 H331 120.000 3.000 -COY H332 N33 H331 120.000 3.000 -COY C3 C2 C25 111.000 3.000 -COY C3 C2 C26 111.000 3.000 -COY C3 C2 C1 111.000 3.000 -COY C25 C2 C26 111.000 3.000 -COY C25 C2 C1 111.000 3.000 -COY C26 C2 C1 111.000 3.000 -COY C2 C25 H253 109.470 3.000 -COY C2 C25 H252 109.470 3.000 -COY C2 C25 H251 109.470 3.000 -COY H253 C25 H252 109.470 3.000 -COY H253 C25 H251 109.470 3.000 -COY H252 C25 H251 109.470 3.000 -COY C2 C26 H261 109.470 3.000 -COY C2 C26 H262 109.470 3.000 -COY C2 C26 C27 109.470 3.000 -COY H261 C26 H262 107.900 3.000 -COY H261 C26 C27 109.470 3.000 -COY H262 C26 C27 109.470 3.000 -COY C26 C27 O28 120.500 3.000 -COY C26 C27 N29 116.500 3.000 -COY O28 C27 N29 123.000 3.000 -COY C27 N29 H292 120.000 3.000 -COY C27 N29 H291 120.000 3.000 -COY H292 N29 H291 120.000 3.000 +COY CO C75 C74 109.47 5.0 +COY CO C75 H751 109.47 5.0 +COY CO C75 H752 109.47 5.0 +COY C1 N21 C4 108.128 3.00 +COY C6 N22 C9 108.742 1.50 +COY C11 N23 C14 108.742 1.50 +COY C16 N24 C19 108.128 3.00 +COY N21 C1 C20 110.055 3.00 +COY N21 C1 C2 104.755 3.00 +COY N21 C1 C19 108.813 3.00 +COY C20 C1 C2 113.530 3.00 +COY C20 C1 C19 111.229 3.00 +COY C2 C1 C19 114.334 3.00 +COY C1 C20 H201 109.484 1.50 +COY C1 C20 H202 109.484 1.50 +COY C1 C20 H203 109.484 1.50 +COY H201 C20 H202 109.496 2.13 +COY H201 C20 H203 109.496 2.13 +COY H202 C20 H203 109.496 2.13 +COY C1 C2 C25 113.530 3.00 +COY C1 C2 C26 113.530 3.00 +COY C1 C2 C3 104.595 3.00 +COY C25 C2 C26 110.191 1.50 +COY C25 C2 C3 114.132 1.50 +COY C26 C2 C3 107.144 1.50 +COY C2 C25 H251 109.469 1.50 +COY C2 C25 H252 109.469 1.50 +COY C2 C25 H253 109.469 1.50 +COY H251 C25 H252 109.332 1.58 +COY H251 C25 H253 109.332 1.58 +COY H252 C25 H253 109.332 1.58 +COY C2 C26 C27 115.051 1.50 +COY C2 C26 H261 108.507 1.50 +COY C2 C26 H262 108.507 1.50 +COY C27 C26 H261 108.462 1.50 +COY C27 C26 H262 108.462 1.50 +COY H261 C26 H262 107.490 1.50 +COY C26 C27 O28 121.175 2.80 +COY C26 C27 N29 116.762 3.00 +COY O28 C27 N29 122.063 1.50 +COY C27 N29 H291 119.975 1.50 +COY C27 N29 H292 119.975 1.50 +COY H291 N29 H292 120.050 3.00 +COY C2 C3 C30 118.950 1.50 +COY C2 C3 C4 103.889 3.00 +COY C2 C3 H3 108.277 1.50 +COY C30 C3 C4 111.549 3.00 +COY C30 C3 H3 109.515 1.50 +COY C4 C3 H3 111.033 3.00 +COY C3 C30 C31 114.209 3.00 +COY C3 C30 H301 108.813 1.50 +COY C3 C30 H302 108.813 1.50 +COY C31 C30 H301 108.703 1.50 +COY C31 C30 H302 108.703 1.50 +COY H301 C30 H302 107.711 1.50 +COY C30 C31 C32 113.468 3.00 +COY C30 C31 H311 108.869 1.50 +COY C30 C31 H312 108.869 1.50 +COY C32 C31 H311 108.867 1.50 +COY C32 C31 H312 108.867 1.50 +COY H311 C31 H312 107.930 1.50 +COY C31 C32 O34 120.409 1.50 +COY C31 C32 N33 117.063 2.62 +COY O34 C32 N33 122.527 1.50 +COY C32 N33 H331 119.917 2.87 +COY C32 N33 H332 119.917 2.87 +COY H331 N33 H332 120.165 3.00 +COY N21 C4 C3 112.289 2.95 +COY N21 C4 C5 123.194 3.00 +COY C3 C4 C5 124.518 3.00 +COY C4 C5 C35 118.925 1.50 +COY C4 C5 C6 122.150 3.00 +COY C35 C5 C6 118.925 1.50 +COY C5 C35 H351 109.470 1.50 +COY C5 C35 H352 109.470 1.50 +COY C5 C35 H353 109.470 1.50 +COY H351 C35 H352 109.470 1.50 +COY H351 C35 H353 109.470 1.50 +COY H352 C35 H353 109.470 1.50 +COY N22 C6 C5 123.098 1.50 +COY N22 C6 C7 112.181 1.50 +COY C5 C6 C7 124.721 3.00 +COY C6 C7 C36 110.864 1.70 +COY C6 C7 C37 111.549 3.00 +COY C6 C7 C8 103.889 3.00 +COY C36 C7 C37 110.778 1.50 +COY C36 C7 C8 111.605 1.50 +COY C37 C7 C8 106.147 3.00 +COY C7 C36 H361 109.463 1.50 +COY C7 C36 H362 109.463 1.50 +COY C7 C36 H363 109.463 1.50 +COY H361 C36 H362 109.332 1.58 +COY H361 C36 H363 109.332 1.58 +COY H362 C36 H363 109.332 1.58 +COY C7 C37 C38 115.438 2.39 +COY C7 C37 H371 108.418 1.50 +COY C7 C37 H372 108.418 1.50 +COY C38 C37 H371 108.462 1.50 +COY C38 C37 H372 108.462 1.50 +COY H371 C37 H372 107.490 1.50 +COY C37 C38 O39 121.175 2.80 +COY C37 C38 N40 116.762 3.00 +COY O39 C38 N40 122.063 1.50 +COY C38 N40 H401 119.975 1.50 +COY C38 N40 H402 119.975 1.50 +COY H401 N40 H402 120.050 3.00 +COY C7 C8 C41 114.479 1.67 +COY C7 C8 C9 103.889 3.00 +COY C7 C8 H8 110.439 1.50 +COY C41 C8 C9 111.549 3.00 +COY C41 C8 H8 109.515 1.50 +COY C9 C8 H8 111.033 3.00 +COY C8 C41 C42 114.209 3.00 +COY C8 C41 H411 108.813 1.50 +COY C8 C41 H412 108.813 1.50 +COY C42 C41 H411 108.703 1.50 +COY C42 C41 H412 108.703 1.50 +COY H411 C41 H412 107.711 1.50 +COY C41 C42 C43 113.468 3.00 +COY C41 C42 H421 108.869 1.50 +COY C41 C42 H422 108.869 1.50 +COY C43 C42 H421 108.867 1.50 +COY C43 C42 H422 108.867 1.50 +COY H421 C42 H422 107.930 1.50 +COY C42 C43 O44 120.409 1.50 +COY C42 C43 N45 117.063 2.62 +COY O44 C43 N45 122.527 1.50 +COY C43 N45 H451 119.917 2.87 +COY C43 N45 H452 119.917 2.87 +COY H451 N45 H452 120.165 3.00 +COY N22 C9 C8 113.183 1.78 +COY N22 C9 C10 123.425 3.00 +COY C8 C9 C10 123.392 3.00 +COY C9 C10 C11 124.283 3.00 +COY C9 C10 H10 117.859 2.75 +COY C11 C10 H10 117.859 2.75 +COY N23 C11 C10 123.534 3.00 +COY N23 C11 C12 113.814 1.50 +COY C10 C11 C12 122.652 2.57 +COY C11 C12 C46 110.864 1.70 +COY C11 C12 C47 110.864 1.70 +COY C11 C12 C13 103.889 3.00 +COY C46 C12 C47 109.315 1.50 +COY C46 C12 C13 112.404 3.00 +COY C47 C12 C13 112.404 3.00 +COY C12 C46 H461 109.464 1.50 +COY C12 C46 H462 109.464 1.50 +COY C12 C46 H463 109.464 1.50 +COY H461 C46 H462 109.332 1.58 +COY H461 C46 H463 109.332 1.58 +COY H462 C46 H463 109.332 1.58 +COY C12 C47 H471 109.464 1.50 +COY C12 C47 H472 109.464 1.50 +COY C12 C47 H473 109.464 1.50 +COY H471 C47 H472 109.332 1.58 +COY H471 C47 H473 109.332 1.58 +COY H472 C47 H473 109.332 1.58 +COY C12 C13 C48 115.886 3.00 +COY C12 C13 C14 103.889 3.00 +COY C12 C13 H13 110.273 1.50 +COY C48 C13 C14 111.549 3.00 +COY C48 C13 H13 109.515 1.50 +COY C14 C13 H13 111.033 3.00 +COY C13 C48 C49 114.209 3.00 +COY C13 C48 H481 108.813 1.50 +COY C13 C48 H482 108.813 1.50 +COY C49 C48 H481 108.703 1.50 +COY C49 C48 H482 108.703 1.50 +COY H481 C48 H482 107.711 1.50 +COY C48 C49 C50 113.468 3.00 +COY C48 C49 H491 108.869 1.50 +COY C48 C49 H492 108.869 1.50 +COY C50 C49 H491 108.867 1.50 +COY C50 C49 H492 108.867 1.50 +COY H491 C49 H492 107.930 1.50 +COY C49 C50 O51 120.409 1.50 +COY C49 C50 N52 117.063 2.62 +COY O51 C50 N52 122.527 1.50 +COY C50 N52 H521 119.917 2.87 +COY C50 N52 H522 119.917 2.87 +COY H521 N52 H522 120.165 3.00 +COY N23 C14 C13 111.833 1.78 +COY N23 C14 C15 123.272 1.50 +COY C13 C14 C15 124.895 3.00 +COY C14 C15 C53 118.925 1.50 +COY C14 C15 C16 122.150 3.00 +COY C53 C15 C16 118.925 1.50 +COY C15 C53 H531 109.470 1.50 +COY C15 C53 H532 109.470 1.50 +COY C15 C53 H533 109.470 1.50 +COY H531 C53 H532 109.470 1.50 +COY H531 C53 H533 109.470 1.50 +COY H532 C53 H533 109.470 1.50 +COY N24 C16 C15 123.194 3.00 +COY N24 C16 C17 112.289 2.95 +COY C15 C16 C17 124.518 3.00 +COY C16 C17 C54 110.864 1.70 +COY C16 C17 C55 111.549 3.00 +COY C16 C17 C18 103.889 3.00 +COY C54 C17 C55 109.774 1.50 +COY C54 C17 C18 111.996 1.50 +COY C55 C17 C18 110.822 1.50 +COY C17 C54 H541 109.463 1.50 +COY C17 C54 H542 109.463 1.50 +COY C17 C54 H543 109.463 1.50 +COY H541 C54 H542 109.332 1.58 +COY H541 C54 H543 109.332 1.58 +COY H542 C54 H543 109.332 1.58 +COY C17 C55 C56 115.629 1.50 +COY C17 C55 H551 108.531 1.50 +COY C17 C55 H552 108.531 1.50 +COY C56 C55 H551 108.376 1.50 +COY C56 C55 H552 108.376 1.50 +COY H551 C55 H552 107.571 1.50 +COY C55 C56 C57 113.194 3.00 +COY C55 C56 H561 109.494 1.50 +COY C55 C56 H562 109.494 1.50 +COY C57 C56 H561 109.407 1.50 +COY C57 C56 H562 109.407 1.50 +COY H561 C56 H562 107.930 1.50 +COY C56 C57 O58 121.526 2.07 +COY C56 C57 N59 116.443 2.17 +COY O58 C57 N59 122.032 1.50 +COY C57 N59 C1P 123.276 3.00 +COY C57 N59 H59 118.025 3.00 +COY C1P N59 H59 118.699 1.50 +COY C17 C18 C60 115.816 1.50 +COY C17 C18 C19 104.595 3.00 +COY C17 C18 H18 107.985 1.50 +COY C60 C18 C19 114.226 3.00 +COY C60 C18 H18 108.011 1.50 +COY C19 C18 H18 107.700 2.40 +COY C18 C60 C61 112.782 3.00 +COY C18 C60 H601 108.983 1.50 +COY C18 C60 H602 108.983 1.50 +COY C61 C60 H601 108.950 1.50 +COY C61 C60 H602 108.950 1.50 +COY H601 C60 H602 107.658 1.50 +COY C60 C61 O63 120.779 1.50 +COY C60 C61 N62 116.858 1.50 +COY O63 C61 N62 122.364 1.50 +COY C61 N62 H621 119.975 1.50 +COY C61 N62 H622 119.975 1.50 +COY H621 N62 H622 120.050 3.00 +COY N24 C19 C1 108.813 3.00 +COY N24 C19 C18 104.755 3.00 +COY N24 C19 H 110.121 1.50 +COY C1 C19 C18 114.334 3.00 +COY C1 C19 H 108.123 1.50 +COY C18 C19 H 110.152 2.22 +COY N59 C1P C2P 112.555 3.00 +COY N59 C1P H1P1 108.796 1.50 +COY N59 C1P H1P2 108.796 1.50 +COY C2P C1P H1P1 108.903 1.50 +COY C2P C1P H1P2 108.903 1.50 +COY H1P1 C1P H1P2 108.043 1.50 +COY C1P C2P C3P 112.612 3.00 +COY C1P C2P O3 108.543 3.00 +COY C1P C2P H2P 108.403 3.00 +COY C3P C2P O3 109.010 1.50 +COY C3P C2P H2P 109.577 1.50 +COY O3 C2P H2P 109.940 1.50 +COY C2P C3P H3P1 109.477 1.50 +COY C2P C3P H3P2 109.477 1.50 +COY C2P C3P H3P3 109.477 1.50 +COY H3P1 C3P H3P2 109.425 1.50 +COY H3P1 C3P H3P3 109.425 1.50 +COY H3P2 C3P H3P3 109.425 1.50 +COY C2P O3 P 120.743 1.50 +COY O3 P O4 108.942 3.00 +COY O3 P O5 108.942 3.00 +COY O3 P O2 99.698 1.50 +COY O4 P O5 118.304 1.50 +COY O4 P O2 109.493 3.00 +COY O5 P O2 109.493 3.00 +COY P O2 C3R 121.082 1.50 +COY O2 C3R C2R 111.755 2.80 +COY O2 C3R C4R 109.279 2.42 +COY O2 C3R H3R 110.576 1.50 +COY C2R C3R C4R 102.511 1.50 +COY C2R C3R H3R 110.368 2.92 +COY C4R C3R H3R 110.726 2.46 +COY C3R C2R O7R 112.059 3.00 +COY C3R C2R C1R 101.348 1.50 +COY C3R C2R H2R 110.368 2.92 +COY O7R C2R C1R 110.814 3.00 +COY O7R C2R H2R 110.904 1.50 +COY C1R C2R H2R 110.342 1.91 +COY C2R O7R HOR7 109.217 3.00 +COY C2R C1R O6R 106.114 1.65 +COY C2R C1R N1B 113.836 2.21 +COY C2R C1R H1R 109.222 1.50 +COY O6R C1R N1B 108.593 1.50 +COY O6R C1R H1R 109.833 2.53 +COY N1B C1R H1R 109.130 1.50 +COY C1R O6R C4R 109.502 2.85 +COY C3R C4R O6R 105.543 1.50 +COY C3R C4R C5R 114.817 2.32 +COY C3R C4R H4R 109.150 1.50 +COY O6R C4R C5R 109.116 1.52 +COY O6R C4R H4R 109.120 1.50 +COY C5R C4R H4R 108.980 1.50 +COY C4R C5R O8R 111.425 3.00 +COY C4R C5R H5R1 109.295 2.17 +COY C4R C5R H5R2 109.295 2.17 +COY O8R C5R H5R1 109.289 1.50 +COY O8R C5R H5R2 109.289 1.50 +COY H5R1 C5R H5R2 108.243 3.00 +COY C5R O8R HOR8 109.004 3.00 +COY C1R N1B C8B 126.742 3.00 +COY C1R N1B C2B 126.845 3.00 +COY C8B N1B C2B 106.414 1.50 +COY N1B C8B C9B 106.420 1.50 +COY N1B C8B C7B 132.299 1.74 +COY C9B C8B C7B 121.281 1.50 +COY N1B C2B N3B 112.636 1.50 +COY N1B C2B H2B 122.941 3.00 +COY N3B C2B H2B 124.423 1.50 +COY C2B N3B C9B 105.259 1.50 +COY C8B C9B N3B 109.271 3.00 +COY C8B C9B C4B 120.181 1.50 +COY N3B C9B C4B 130.548 1.50 +COY C9B C4B C5B 119.252 1.50 +COY C9B C4B H4B 120.513 1.50 +COY C5B C4B H4B 120.235 1.50 +COY C4B C5B C5M 119.582 1.50 +COY C4B C5B C6B 120.222 1.50 +COY C5M C5B C6B 120.196 1.50 +COY C5B C5M HM51 109.570 1.50 +COY C5B C5M HM52 109.570 1.50 +COY C5B C5M HM53 109.570 1.50 +COY HM51 C5M HM52 109.334 1.91 +COY HM51 C5M HM53 109.334 1.91 +COY HM52 C5M HM53 109.334 1.91 +COY C5B C6B C6M 120.196 1.50 +COY C5B C6B C7B 120.222 1.50 +COY C6M C6B C7B 119.582 1.50 +COY C6B C6M HM61 109.570 1.50 +COY C6B C6M HM62 109.570 1.50 +COY C6B C6M HM63 109.570 1.50 +COY HM61 C6M HM62 109.334 1.91 +COY HM61 C6M HM63 109.334 1.91 +COY HM62 C6M HM63 109.334 1.91 +COY C8B C7B C6B 118.842 1.50 +COY C8B C7B H7B 120.938 1.50 +COY C6B C7B H7B 120.219 1.50 +COY C72 C71 N9A 112.803 1.50 +COY C72 C71 H711 109.163 1.50 +COY C72 C71 H712 109.163 1.50 +COY N9A C71 H711 109.019 1.50 +COY N9A C71 H712 109.019 1.50 +COY H711 C71 H712 107.828 1.50 +COY C71 C72 C73 113.108 3.00 +COY C71 C72 H721 109.117 2.01 +COY C71 C72 H722 109.117 2.01 +COY C73 C72 H721 108.961 1.50 +COY C73 C72 H722 108.961 1.50 +COY H721 C72 H722 107.913 1.50 +COY C72 C73 C74 113.986 3.00 +COY C72 C73 H731 108.887 1.50 +COY C72 C73 H732 108.887 1.50 +COY C74 C73 H731 108.455 3.00 +COY C74 C73 H732 108.455 3.00 +COY H731 C73 H732 107.566 1.82 +COY C73 C74 C75 111.339 3.00 +COY C73 C74 H741 106.856 3.00 +COY C73 C74 H742 106.856 3.00 +COY C75 C74 H741 109.211 1.50 +COY C75 C74 H742 109.211 1.50 +COY H741 C74 H742 107.966 3.00 +COY C74 C75 H751 109.471 3.00 +COY C74 C75 H752 109.471 3.00 +COY H751 C75 H752 109.471 3.00 +COY C6A N6A H6A1 119.818 3.00 +COY C6A N6A H6A2 119.818 3.00 +COY H6A1 N6A H6A2 120.363 3.00 +COY N6A C6A C5A 123.769 1.50 +COY N6A C6A N1A 118.848 1.50 +COY C5A C6A N1A 117.383 1.50 +COY C6A C5A N7A 132.507 1.50 +COY C6A C5A C4A 117.005 1.50 +COY N7A C5A C4A 110.488 1.50 +COY C5A N7A C8A 103.623 1.50 +COY N7A C8A N9A 114.059 1.50 +COY N7A C8A H8A 123.236 1.50 +COY N9A C8A H8A 122.698 1.50 +COY C71 N9A C8A 127.797 1.50 +COY C71 N9A C4A 126.328 1.50 +COY C8A N9A C4A 105.876 1.50 +COY C5A C4A N9A 105.963 1.50 +COY C5A C4A N3A 126.905 1.50 +COY N9A C4A N3A 127.132 1.50 +COY C4A N3A C2A 110.877 1.50 +COY N3A C2A N1A 129.218 1.50 +COY N3A C2A H2A 115.423 1.50 +COY N1A C2A H2A 115.359 1.50 +COY C6A N1A C2A 118.611 1.50 +COY N22 CO N21 90.0 5.0 +COY N22 CO N24 180.0 5.0 +COY N22 CO C75 90.0 5.0 +COY N22 CO N23 90.0 5.0 +COY N21 CO N24 90.0 5.0 +COY N21 CO C75 90.0 5.0 +COY N21 CO N23 180.0 5.0 +COY N24 CO C75 90.0 5.0 +COY N24 CO N23 90.0 5.0 +COY C75 CO N23 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -1137,115 +1329,136 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COY var_1 O5 P O2 C3R -54.985 20.000 3 -COY var_2 P O2 C3R C4R -123.302 20.000 3 -COY var_3 O2 C3R C2R C1R 180.000 20.000 3 -COY var_4 O2 C3R C4R O6R 180.000 20.000 3 -COY var_5 C3R C4R C5R O8R 180.000 20.000 3 -COY var_6 C4R C5R O8R HOR8 -179.972 20.000 3 -COY var_7 C3R C4R O6R C1R 40.357 20.000 3 -COY var_8 C4R O6R C1R C2R -40.432 20.000 3 -COY var_9 O6R C1R N1B C8B 165.585 20.000 3 -COY CONST_1 C1R N1B C2B N3B 180.000 0.000 0 -COY CONST_2 C1R N1B C8B C7B 180.000 0.000 0 -COY CONST_3 N1B C8B C9B C4B 180.000 0.000 0 -COY CONST_4 N1B C8B C7B C6B 180.000 0.000 0 -COY CONST_5 C8B C7B C6B C5B 0.000 0.000 0 -COY var_10 C7B C6B C6M HM61 -89.909 20.000 3 -COY CONST_6 C7B C6B C5B C4B 0.000 0.000 0 -COY var_11 C6B C5B C5M HM51 -89.963 20.000 3 -COY CONST_7 C6B C5B C4B C9B 0.000 0.000 0 -COY CONST_8 C5B C4B C9B N3B 180.000 0.000 0 -COY CONST_9 C4B C9B N3B C2B 180.000 0.000 0 -COY CONST_10 C9B N3B C2B N1B 0.000 0.000 0 -COY var_12 O6R C1R C2R O7R 180.000 20.000 3 -COY var_13 C1R C2R O7R HOR7 65.305 20.000 3 -COY var_14 O5 P O3 C2P 55.837 20.000 3 -COY var_15 P O3 C2P C1P 128.267 20.000 3 -COY var_16 O3 C2P C3P H3P1 180.000 20.000 3 -COY var_17 O3 C2P C1P N59 180.000 20.000 3 -COY var_18 C2P C1P N59 C57 0.000 20.000 3 -COY var_19 C1P N59 C57 C56 180.000 20.000 2 -COY var_20 N59 C57 C56 C55 180.000 20.000 3 -COY var_21 C57 C56 C55 C17 180.000 20.000 3 -COY var_22 C56 C55 C17 C16 -170.417 20.000 3 -COY var_23 C55 C17 C54 H541 64.973 20.000 3 -COY var_24 C55 C17 C18 C19 -136.087 20.000 3 -COY var_25 C17 C18 C60 C61 180.000 20.000 3 -COY var_26 C18 C60 C61 O63 180.000 20.000 3 -COY CONST_11 C60 C61 N62 H621 180.000 0.000 0 -COY var_27 C17 C18 C19 N24 180.000 20.000 3 -COY var_28 C18 C19 C1 C20 -29.304 20.000 3 -COY var_29 C19 C1 C2 C3 156.717 20.000 3 -COY var_30 C19 C1 C20 H201 -177.238 20.000 3 -COY var_31 C18 C19 N24 CO 151.105 20.000 3 -COY var_32 C19 N24 C16 C17 -42.555 20.000 3 -COY var_33 C19 N24 CO C75 86.469 20.000 3 -COY var_34 N24 CO N21 C4 -179.649 20.000 3 -COY var_35 N24 CO N22 C9 143.323 20.000 3 -COY var_36 N24 CO N23 C14 20.253 20.000 3 -COY var_37 N24 CO C75 C74 175.932 20.000 3 -COY var_38 CO C75 C74 C73 180.000 20.000 3 -COY var_39 C75 C74 C73 C72 180.000 20.000 3 -COY var_40 C74 C73 C72 C71 180.000 20.000 3 -COY var_41 C73 C72 C71 N9A 180.000 20.000 3 -COY var_42 C72 C71 N9A C4A 84.706 20.000 3 -COY CONST_12 C71 N9A C8A N7A 180.000 0.000 0 -COY CONST_13 N9A C8A N7A C5A 0.000 0.000 0 -COY CONST_14 C71 N9A C4A N3A 180.000 0.000 0 -COY CONST_15 N9A C4A C5A C6A 180.000 0.000 0 -COY CONST_16 C4A C5A N7A C8A 180.000 0.000 0 -COY CONST_17 N9A C4A N3A C2A 180.000 0.000 0 -COY CONST_18 C4A N3A C2A N1A 0.000 0.000 0 -COY CONST_19 N3A C2A N1A C6A 0.000 0.000 0 -COY CONST_20 C2A N1A C6A N6A 0.000 0.000 0 -COY CONST_21 N1A C6A C5A C4A 180.000 0.000 0 -COY CONST_22 N1A C6A N6A H6A1 -179.960 0.000 0 -COY var_43 C55 C17 C16 C15 -78.318 20.000 3 -COY var_44 C17 C16 C15 C14 180.000 20.000 3 -COY var_45 C16 C15 C53 H531 89.455 20.000 3 -COY var_46 C16 C15 C14 C13 179.663 20.000 3 -COY var_47 C15 C14 N23 CO 180.000 20.000 2 -COY var_48 C14 N23 C11 C12 0.000 20.000 3 -COY var_49 C15 C14 C13 C12 180.000 20.000 3 -COY var_50 C14 C13 C48 C49 180.000 20.000 3 -COY var_51 C13 C48 C49 C50 180.000 20.000 3 -COY var_52 C48 C49 C50 O51 180.000 20.000 3 -COY CONST_23 C49 C50 N52 H521 180.000 0.000 0 -COY var_53 C14 C13 C12 C11 -31.791 20.000 3 -COY var_54 C13 C12 C46 H461 58.543 20.000 3 -COY var_55 C13 C12 C47 H471 61.421 20.000 3 -COY var_56 C13 C12 C11 C10 174.845 20.000 3 -COY var_57 C12 C11 C10 C9 -168.019 20.000 3 -COY var_58 C11 C10 C9 C8 -177.519 20.000 3 -COY var_59 C10 C9 N22 CO 180.000 20.000 2 -COY var_60 C9 N22 C6 C7 0.000 20.000 3 -COY var_61 C10 C9 C8 C7 180.000 20.000 3 -COY var_62 C9 C8 C41 C42 180.000 20.000 3 -COY var_63 C8 C41 C42 C43 180.000 20.000 3 -COY var_64 C41 C42 C43 O44 180.000 20.000 3 -COY CONST_24 C42 C43 N45 H451 180.000 0.000 0 -COY var_65 C9 C8 C7 C6 -0.966 20.000 3 -COY var_66 C8 C7 C36 H361 58.573 20.000 3 -COY var_67 C8 C7 C37 C38 64.297 20.000 3 -COY var_68 C7 C37 C38 O39 180.000 20.000 3 -COY CONST_25 C37 C38 N40 H401 180.000 0.000 0 -COY var_69 C8 C7 C6 C5 147.072 20.000 3 -COY var_70 C7 C6 C5 C4 180.000 20.000 3 -COY var_71 C6 C5 C35 H351 -178.171 20.000 3 -COY var_72 C6 C5 C4 C3 163.314 20.000 3 -COY var_73 C5 C4 N21 CO 180.000 20.000 2 -COY var_74 C4 N21 C1 C19 -161.763 20.000 3 -COY var_75 C5 C4 C3 C2 180.000 20.000 3 -COY var_76 C4 C3 C30 C31 180.000 20.000 3 -COY var_77 C3 C30 C31 C32 180.000 20.000 3 -COY var_78 C30 C31 C32 O34 180.000 20.000 3 -COY CONST_26 C31 C32 N33 H331 180.000 0.000 0 -COY var_79 C4 C3 C2 C26 97.284 20.000 3 -COY var_80 C3 C2 C25 H251 31.397 20.000 3 -COY var_81 C3 C2 C26 C27 61.429 20.000 3 -COY var_82 C2 C26 C27 N29 180.000 20.000 3 -COY CONST_27 C26 C27 N29 H291 180.000 0.000 0 +COY sp2_sp2_61 C3 C4 N21 C1 0.000 5.0 1 +COY sp2_sp3_20 C4 N21 C1 C20 120.000 20.0 6 +COY const_39 C5A C4A N9A C8A 0.000 0.0 1 +COY const_42 N3A C4A N9A C71 0.000 0.0 1 +COY const_13 C5A C4A N3A C2A 0.000 0.0 1 +COY const_15 N1A C2A N3A C4A 0.000 0.0 1 +COY const_17 N3A C2A N1A C6A 0.000 0.0 1 +COY sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 +COY sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 +COY sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 +COY sp2_sp3_50 O34 C32 C31 C30 120.000 20.0 6 +COY sp2_sp2_71 C31 C32 N33 H331 180.000 5.0 2 +COY sp2_sp2_74 O34 C32 N33 H332 180.000 5.0 2 +COY sp2_sp2_75 C3 C4 C5 C6 180.000 5.0 2 +COY sp2_sp2_78 N21 C4 C5 C35 180.000 5.0 2 +COY sp2_sp3_55 C4 C5 C35 H351 0.000 20.0 6 +COY sp2_sp2_79 C35 C5 C6 C7 180.000 5.0 2 +COY sp2_sp2_82 C4 C5 C6 N22 180.000 5.0 2 +COY sp2_sp2_59 C7 C6 N22 C9 0.000 5.0 1 +COY sp2_sp2_63 C8 C9 N22 C6 0.000 5.0 1 +COY sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 +COY sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 +COY sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 +COY sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 +COY sp2_sp3_62 O39 C38 C37 C7 120.000 20.0 6 +COY sp2_sp2_83 C37 C38 N40 H401 180.000 5.0 2 +COY sp2_sp2_86 O39 C38 N40 H402 180.000 5.0 2 +COY sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 +COY sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 +COY sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 +COY sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 +COY sp2_sp2_65 C13 C14 N23 C11 0.000 5.0 1 +COY sp2_sp3_68 O44 C43 C42 C41 120.000 20.0 6 +COY sp2_sp2_87 C42 C43 N45 H451 180.000 5.0 2 +COY sp2_sp2_90 O44 C43 N45 H452 180.000 5.0 2 +COY sp2_sp2_91 C11 C10 C9 C8 180.000 5.0 2 +COY sp2_sp2_94 H10 C10 C9 N22 180.000 5.0 2 +COY sp2_sp2_95 C9 C10 C11 C12 180.000 5.0 2 +COY sp2_sp2_98 H10 C10 C11 N23 180.000 5.0 2 +COY sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +COY sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 +COY sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 +COY sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 +COY sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +COY sp2_sp3_41 C16 N24 C19 C1 120.000 20.0 6 +COY sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 +COY sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +COY sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 +COY sp2_sp3_74 O51 C50 C49 C48 120.000 20.0 6 +COY sp2_sp2_99 C49 C50 N52 H521 180.000 5.0 2 +COY sp2_sp2_102 O51 C50 N52 H522 180.000 5.0 2 +COY sp2_sp2_103 C13 C14 C15 C16 180.000 5.0 2 +COY sp2_sp2_106 N23 C14 C15 C53 180.000 5.0 2 +COY sp2_sp3_79 C14 C15 C53 H531 0.000 20.0 6 +COY sp2_sp2_107 C53 C15 C16 C17 180.000 5.0 2 +COY sp2_sp2_110 C14 C15 C16 N24 180.000 5.0 2 +COY sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +COY sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 +COY sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 +COY sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 +COY sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 +COY sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 +COY sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 +COY sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 +COY sp2_sp3_86 O58 C57 C56 C55 120.000 20.0 6 +COY sp2_sp2_111 C56 C57 N59 C1P 180.000 5.0 2 +COY sp2_sp2_114 O58 C57 N59 H59 180.000 5.0 2 +COY sp2_sp3_92 C57 N59 C1P C2P 120.000 20.0 6 +COY sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 +COY sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 +COY sp2_sp3_98 O63 C61 C60 C18 120.000 20.0 6 +COY sp2_sp2_115 C60 C61 N62 H621 180.000 5.0 2 +COY sp2_sp2_118 O63 C61 N62 H622 180.000 5.0 2 +COY sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 +COY sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 +COY sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 +COY sp3_sp3_264 C2P O3 P O4 60.000 10.0 3 +COY sp3_sp3_266 C3R O2 P O3 -60.000 10.0 3 +COY sp3_sp3_41 C25 C2 C3 C30 60.000 10.0 3 +COY sp3_sp3_100 C26 C2 C25 H251 60.000 10.0 3 +COY sp3_sp3_109 C25 C2 C26 C27 60.000 10.0 3 +COY sp3_sp3_268 C2R C3R O2 P 180.000 10.0 3 +COY sp3_sp3_50 O7R C2R C3R O2 60.000 10.0 3 +COY sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 +COY sp3_sp3_280 C3R C2R O7R HOR7 180.000 10.0 3 +COY sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 +COY sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 +COY sp2_sp3_103 C8B N1B C1R C2R 150.000 20.0 6 +COY sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 +COY sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 +COY sp3_sp3_292 C4R C5R O8R HOR8 180.000 10.0 3 +COY const_19 C9B C8B N1B C2B 0.000 0.0 1 +COY const_22 C7B C8B N1B C1R 0.000 0.0 1 +COY const_119 N3B C2B N1B C8B 0.000 0.0 1 +COY const_122 H2B C2B N1B C1R 0.000 0.0 1 +COY const_23 N1B C8B C9B N3B 0.000 0.0 1 +COY const_26 C7B C8B C9B C4B 0.000 0.0 1 +COY const_123 C6B C7B C8B C9B 0.000 0.0 1 +COY const_126 H7B C7B C8B N1B 0.000 0.0 1 +COY const_29 N1B C2B N3B C9B 0.000 0.0 1 +COY const_27 C8B C9B N3B C2B 0.000 0.0 1 +COY const_43 C5B C4B C9B C8B 0.000 0.0 1 +COY const_46 H4B C4B C9B N3B 0.000 0.0 1 +COY const_47 C9B C4B C5B C6B 0.000 0.0 1 +COY const_50 H4B C4B C5B C5M 0.000 0.0 1 +COY sp2_sp3_109 C4B C5B C5M HM51 150.000 20.0 6 +COY const_51 C4B C5B C6B C7B 0.000 0.0 1 +COY const_54 C5M C5B C6B C6M 0.000 0.0 1 +COY sp2_sp3_115 C5B C6B C6M HM61 150.000 20.0 6 +COY const_55 C5B C6B C7B C8B 0.000 0.0 1 +COY const_58 C6M C6B C7B H7B 0.000 0.0 1 +COY sp2_sp3_44 O28 C27 C26 C2 120.000 20.0 6 +COY sp2_sp3_122 C8A N9A C71 C72 -90.000 20.0 6 +COY sp3_sp3_295 N9A C71 C72 C73 180.000 10.0 3 +COY sp3_sp3_304 C71 C72 C73 C74 180.000 10.0 3 +COY sp3_sp3_313 C72 C73 C74 C75 180.000 10.0 3 +COY sp3_sp3_322 C73 C74 C75 H751 180.000 10.0 3 +COY sp2_sp2_127 C5A C6A N6A H6A1 180.000 5.0 2 +COY sp2_sp2_130 N1A C6A N6A H6A2 180.000 5.0 2 +COY const_131 C5A C6A N1A C2A 0.000 0.0 1 +COY const_sp2_sp2_5 C4A C5A C6A N1A 0.000 0.0 1 +COY const_sp2_sp2_8 N7A C5A C6A N6A 0.000 0.0 1 +COY const_sp2_sp2_9 N9A C4A C5A N7A 0.000 0.0 1 +COY const_12 N3A C4A C5A C6A 0.000 0.0 1 +COY const_31 C4A C5A N7A C8A 0.000 0.0 1 +COY const_33 N9A C8A N7A C5A 0.000 0.0 1 +COY const_35 N7A C8A N9A C4A 0.000 0.0 1 +COY const_38 H8A C8A N9A C71 0.000 0.0 1 +COY sp2_sp2_67 C26 C27 N29 H291 180.000 5.0 2 +COY sp2_sp2_70 O28 C27 N29 H292 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1255,168 +1468,231 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -COY chir_01 N24 CO C16 C19 positiv -COY chir_02 C1 N21 C20 C2 positiv -COY chir_03 C2 C1 C25 C26 negativ -COY chir_04 C3 C2 C30 C4 positiv -COY chir_05 C6 N22 C5 C7 negativ -COY chir_06 C7 C6 C36 C37 negativ -COY chir_07 C8 C7 C41 C9 positiv -COY chir_08 C11 N23 C10 C12 negativ -COY chir_09 C12 C11 C46 C47 negativ -COY chir_10 C13 C12 C48 C14 positiv -COY chir_11 C16 N24 C15 C17 negativ -COY chir_12 C17 C16 C54 C55 positiv -COY chir_13 C18 C17 C60 C19 negativ -COY chir_14 C19 N24 C1 C18 negativ -COY chir_15 C2P C1P C3P O3 negativ -COY chir_16 C3R O2 C2R C4R negativ -COY chir_17 C2R C3R O7R C1R negativ -COY chir_18 C1R C2R O6R N1B positiv -COY chir_19 C4R C3R O6R C5R positiv +COY chir_1 C1 N21 C19 C2 negative +COY chir_2 C2 C1 C3 C26 positive +COY chir_3 C3 C4 C2 C30 positive +COY chir_4 C7 C6 C8 C37 positive +COY chir_5 C8 C9 C7 C41 positive +COY chir_6 C13 C14 C12 C48 positive +COY chir_7 C17 C16 C18 C55 negative +COY chir_8 C18 C19 C17 C60 negative +COY chir_9 C19 N24 C1 C18 negative +COY chir_10 C2P O3 C1P C3P negative +COY chir_11 P O2 O3 O5 both +COY chir_12 C3R O2 C4R C2R positive +COY chir_13 C2R O7R C1R C3R negative +COY chir_14 C1R O6R N1B C2R positive +COY chir_15 C4R O6R C3R C5R negative +COY chir_16 C12 C11 C13 C46 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -COY plan-1 N21 0.020 -COY plan-1 CO 0.020 -COY plan-1 C1 0.020 -COY plan-1 C4 0.020 -COY plan-2 N22 0.020 -COY plan-2 CO 0.020 -COY plan-2 C6 0.020 -COY plan-2 C9 0.020 -COY plan-3 N23 0.020 -COY plan-3 CO 0.020 -COY plan-3 C11 0.020 -COY plan-3 C14 0.020 -COY plan-4 C27 0.020 -COY plan-4 C26 0.020 -COY plan-4 O28 0.020 -COY plan-4 N29 0.020 -COY plan-4 H292 0.020 -COY plan-4 H291 0.020 -COY plan-5 N29 0.020 -COY plan-5 C27 0.020 -COY plan-5 H291 0.020 -COY plan-5 H292 0.020 -COY plan-6 C32 0.020 -COY plan-6 C31 0.020 -COY plan-6 O34 0.020 -COY plan-6 N33 0.020 -COY plan-6 H332 0.020 -COY plan-6 H331 0.020 -COY plan-7 N33 0.020 -COY plan-7 C32 0.020 -COY plan-7 H331 0.020 -COY plan-7 H332 0.020 -COY plan-8 C4 0.020 -COY plan-8 N21 0.020 -COY plan-8 C3 0.020 -COY plan-8 C5 0.020 -COY plan-9 C5 0.020 -COY plan-9 C4 0.020 -COY plan-9 C35 0.020 -COY plan-9 C6 0.020 -COY plan-10 C38 0.020 -COY plan-10 C37 0.020 -COY plan-10 O39 0.020 -COY plan-10 N40 0.020 -COY plan-10 H402 0.020 -COY plan-10 H401 0.020 -COY plan-11 N40 0.020 -COY plan-11 C38 0.020 -COY plan-11 H401 0.020 -COY plan-11 H402 0.020 -COY plan-12 C43 0.020 -COY plan-12 C42 0.020 -COY plan-12 O44 0.020 -COY plan-12 N45 0.020 -COY plan-12 H452 0.020 -COY plan-12 H451 0.020 -COY plan-13 N45 0.020 -COY plan-13 C43 0.020 -COY plan-13 H451 0.020 -COY plan-13 H452 0.020 -COY plan-14 C9 0.020 -COY plan-14 N22 0.020 -COY plan-14 C8 0.020 -COY plan-14 C10 0.020 -COY plan-14 H10 0.020 -COY plan-15 C10 0.020 -COY plan-15 C9 0.020 -COY plan-15 C11 0.020 -COY plan-15 H10 0.020 -COY plan-16 C50 0.020 -COY plan-16 C49 0.020 -COY plan-16 O51 0.020 -COY plan-16 N52 0.020 -COY plan-16 H522 0.020 -COY plan-16 H521 0.020 -COY plan-17 N52 0.020 -COY plan-17 C50 0.020 -COY plan-17 H521 0.020 -COY plan-17 H522 0.020 -COY plan-18 C14 0.020 -COY plan-18 N23 0.020 -COY plan-18 C13 0.020 -COY plan-18 C15 0.020 -COY plan-19 C15 0.020 -COY plan-19 C14 0.020 -COY plan-19 C53 0.020 -COY plan-19 C16 0.020 -COY plan-20 C57 0.020 -COY plan-20 C56 0.020 -COY plan-20 O58 0.020 -COY plan-20 N59 0.020 -COY plan-20 H59 0.020 -COY plan-21 N59 0.020 -COY plan-21 C57 0.020 -COY plan-21 C1P 0.020 -COY plan-21 H59 0.020 -COY plan-22 C61 0.020 -COY plan-22 C60 0.020 -COY plan-22 O63 0.020 -COY plan-22 N62 0.020 -COY plan-22 H622 0.020 -COY plan-22 H621 0.020 -COY plan-23 N62 0.020 -COY plan-23 C61 0.020 -COY plan-23 H621 0.020 -COY plan-23 H622 0.020 -COY plan-24 N1B 0.020 -COY plan-24 C1R 0.020 -COY plan-24 C8B 0.020 -COY plan-24 C2B 0.020 -COY plan-24 N3B 0.020 -COY plan-24 C9B 0.020 -COY plan-24 C7B 0.020 -COY plan-24 C4B 0.020 -COY plan-24 C5B 0.020 -COY plan-24 C6B 0.020 -COY plan-24 H2B 0.020 -COY plan-24 H4B 0.020 -COY plan-24 C5M 0.020 -COY plan-24 C6M 0.020 -COY plan-24 H7B 0.020 -COY plan-25 N6A 0.020 -COY plan-25 C6A 0.020 -COY plan-25 H6A1 0.020 -COY plan-25 H6A2 0.020 -COY plan-26 C6A 0.020 -COY plan-26 N6A 0.020 -COY plan-26 C5A 0.020 -COY plan-26 N1A 0.020 -COY plan-26 N3A 0.020 -COY plan-26 C2A 0.020 -COY plan-26 N7A 0.020 -COY plan-26 C4A 0.020 -COY plan-26 C8A 0.020 -COY plan-26 N9A 0.020 -COY plan-26 H8A 0.020 -COY plan-26 C71 0.020 -COY plan-26 H2A 0.020 -COY plan-26 H6A2 0.020 -COY plan-26 H6A1 0.020 +COY plan-1 C4A 0.020 +COY plan-1 C5A 0.020 +COY plan-1 C6A 0.020 +COY plan-1 C71 0.020 +COY plan-1 C8A 0.020 +COY plan-1 H8A 0.020 +COY plan-1 N3A 0.020 +COY plan-1 N7A 0.020 +COY plan-1 N9A 0.020 +COY plan-2 C2A 0.020 +COY plan-2 C4A 0.020 +COY plan-2 C5A 0.020 +COY plan-2 C6A 0.020 +COY plan-2 H2A 0.020 +COY plan-2 N1A 0.020 +COY plan-2 N3A 0.020 +COY plan-2 N6A 0.020 +COY plan-2 N7A 0.020 +COY plan-2 N9A 0.020 +COY plan-3 C1R 0.020 +COY plan-3 C2B 0.020 +COY plan-3 C4B 0.020 +COY plan-3 C7B 0.020 +COY plan-3 C8B 0.020 +COY plan-3 C9B 0.020 +COY plan-3 H2B 0.020 +COY plan-3 N1B 0.020 +COY plan-3 N3B 0.020 +COY plan-4 C4B 0.020 +COY plan-4 C5B 0.020 +COY plan-4 C5M 0.020 +COY plan-4 C6B 0.020 +COY plan-4 C6M 0.020 +COY plan-4 C7B 0.020 +COY plan-4 C8B 0.020 +COY plan-4 C9B 0.020 +COY plan-4 H4B 0.020 +COY plan-4 H7B 0.020 +COY plan-4 N1B 0.020 +COY plan-4 N3B 0.020 +COY plan-5 C26 0.020 +COY plan-5 C27 0.020 +COY plan-5 N29 0.020 +COY plan-5 O28 0.020 +COY plan-6 C27 0.020 +COY plan-6 H291 0.020 +COY plan-6 H292 0.020 +COY plan-6 N29 0.020 +COY plan-7 C31 0.020 +COY plan-7 C32 0.020 +COY plan-7 N33 0.020 +COY plan-7 O34 0.020 +COY plan-8 C32 0.020 +COY plan-8 H331 0.020 +COY plan-8 H332 0.020 +COY plan-8 N33 0.020 +COY plan-9 C3 0.020 +COY plan-9 C4 0.020 +COY plan-9 C5 0.020 +COY plan-9 N21 0.020 +COY plan-10 C35 0.020 +COY plan-10 C4 0.020 +COY plan-10 C5 0.020 +COY plan-10 C6 0.020 +COY plan-11 C5 0.020 +COY plan-11 C6 0.020 +COY plan-11 C7 0.020 +COY plan-11 N22 0.020 +COY plan-12 C37 0.020 +COY plan-12 C38 0.020 +COY plan-12 N40 0.020 +COY plan-12 O39 0.020 +COY plan-13 C38 0.020 +COY plan-13 H401 0.020 +COY plan-13 H402 0.020 +COY plan-13 N40 0.020 +COY plan-14 C42 0.020 +COY plan-14 C43 0.020 +COY plan-14 N45 0.020 +COY plan-14 O44 0.020 +COY plan-15 C43 0.020 +COY plan-15 H451 0.020 +COY plan-15 H452 0.020 +COY plan-15 N45 0.020 +COY plan-16 C10 0.020 +COY plan-16 C8 0.020 +COY plan-16 C9 0.020 +COY plan-16 N22 0.020 +COY plan-17 C10 0.020 +COY plan-17 C11 0.020 +COY plan-17 C9 0.020 +COY plan-17 H10 0.020 +COY plan-18 C10 0.020 +COY plan-18 C11 0.020 +COY plan-18 C12 0.020 +COY plan-18 N23 0.020 +COY plan-19 C49 0.020 +COY plan-19 C50 0.020 +COY plan-19 N52 0.020 +COY plan-19 O51 0.020 +COY plan-20 C50 0.020 +COY plan-20 H521 0.020 +COY plan-20 H522 0.020 +COY plan-20 N52 0.020 +COY plan-21 C13 0.020 +COY plan-21 C14 0.020 +COY plan-21 C15 0.020 +COY plan-21 N23 0.020 +COY plan-22 C14 0.020 +COY plan-22 C15 0.020 +COY plan-22 C16 0.020 +COY plan-22 C53 0.020 +COY plan-23 C15 0.020 +COY plan-23 C16 0.020 +COY plan-23 C17 0.020 +COY plan-23 N24 0.020 +COY plan-24 C56 0.020 +COY plan-24 C57 0.020 +COY plan-24 N59 0.020 +COY plan-24 O58 0.020 +COY plan-25 C1P 0.020 +COY plan-25 C57 0.020 +COY plan-25 H59 0.020 +COY plan-25 N59 0.020 +COY plan-26 C60 0.020 +COY plan-26 C61 0.020 +COY plan-26 N62 0.020 +COY plan-26 O63 0.020 +COY plan-27 C61 0.020 +COY plan-27 H621 0.020 +COY plan-27 H622 0.020 +COY plan-27 N62 0.020 +COY plan-28 C6A 0.020 +COY plan-28 H6A1 0.020 +COY plan-28 H6A2 0.020 +COY plan-28 N6A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +COY ring-1 N21 NO +COY ring-1 C1 NO +COY ring-1 C2 NO +COY ring-1 C3 NO +COY ring-1 C4 NO +COY ring-2 C5A YES +COY ring-2 N7A YES +COY ring-2 C8A YES +COY ring-2 N9A YES +COY ring-2 C4A YES +COY ring-3 C6A YES +COY ring-3 C5A YES +COY ring-3 C4A YES +COY ring-3 N3A YES +COY ring-3 C2A YES +COY ring-3 N1A YES +COY ring-4 N22 NO +COY ring-4 C6 NO +COY ring-4 C7 NO +COY ring-4 C8 NO +COY ring-4 C9 NO +COY ring-5 N23 NO +COY ring-5 C11 NO +COY ring-5 C12 NO +COY ring-5 C13 NO +COY ring-5 C14 NO +COY ring-6 N24 NO +COY ring-6 C16 NO +COY ring-6 C17 NO +COY ring-6 C18 NO +COY ring-6 C19 NO +COY ring-7 C3R NO +COY ring-7 C2R NO +COY ring-7 C1R NO +COY ring-7 O6R NO +COY ring-7 C4R NO +COY ring-8 N1B YES +COY ring-8 C8B YES +COY ring-8 C2B YES +COY ring-8 N3B YES +COY ring-8 C9B YES +COY ring-9 C8B YES +COY ring-9 C9B YES +COY ring-9 C4B YES +COY ring-9 C5B YES +COY ring-9 C6B YES +COY ring-9 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +COY acedrg 290 "dictionary generator" +COY acedrg_database 12 "data source" +COY rdkit 2019.09.1 "Chemoinformatics tool" +COY servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +COY servalcat 0.4.62 'optimization tool' diff --git a/c/CPO.cif b/c/CPO.cif new file mode 100644 index 0000000000..060f77dac5 --- /dev/null +++ b/c/CPO.cif @@ -0,0 +1,778 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CPO CPO COPROGEN NON-POLYMER 107 54 . + +data_comp_CPO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CPO FE FE FE FE 3.00 -28.655 23.995 -7.647 +CPO C1 C1 C CR6 0 -29.076 28.810 -3.081 +CPO C2 C2 C CH1 0 -29.401 29.703 -4.273 +CPO C3 C3 C CH2 0 -30.279 29.046 -5.369 +CPO C4 C4 C CH2 0 -30.817 27.609 -5.163 +CPO C5 C5 C CH2 0 -31.230 26.841 -6.438 +CPO N1 N1 N NH0 0 -30.118 26.211 -7.156 +CPO C6 C6 C C 0 -29.868 26.248 -8.489 +CPO O1 O1 O O 0 -29.898 28.686 -2.164 +CPO N2 N2 N NR16 0 -28.173 30.259 -4.846 +CPO O2 O2 O OC -1 -29.294 25.490 -6.442 +CPO O3 O3 O O 0 -29.685 25.184 -9.081 +CPO C7 C7 C CR6 0 -26.955 29.722 -4.777 +CPO C8 C8 C CH1 0 -26.812 28.393 -4.048 +CPO C9 C9 C CH2 0 -26.700 27.207 -5.029 +CPO C10 C10 C CH2 0 -25.311 26.925 -5.614 +CPO C11 C11 C CH2 0 -25.190 25.887 -6.748 +CPO O4 O4 O O 0 -25.956 30.260 -5.269 +CPO N3 N3 N NR16 0 -27.893 28.195 -3.082 +CPO C12 C12 C CH3 0 -28.235 27.193 -11.149 +CPO C13 C13 C C 0 -28.771 28.016 -10.002 +CPO C14 C14 C CH2 0 -28.169 29.401 -9.832 +CPO C15 C15 C CH2 0 -27.100 29.459 -8.757 +CPO O5 O5 O OH1 0 -26.331 30.644 -8.862 +CPO C16 C16 C C1 0 -29.646 27.596 -9.084 +CPO N4 N4 N NH0 0 -26.174 24.799 -6.792 +CPO C17 C17 C C 0 -26.446 23.777 -5.904 +CPO C18 C18 C C1 0 -25.421 23.374 -4.879 +CPO C19 C19 C C 0 -25.189 22.272 -4.151 +CPO C20 C20 C CH2 0 -26.326 21.329 -3.745 +CPO C21 C21 C CH2 0 -27.080 21.655 -2.473 +CPO O6 O6 O O 0 -28.434 22.102 -2.777 +CPO O7 O7 O OC -1 -26.857 24.841 -7.908 +CPO O8 O8 O O 0 -27.517 23.184 -6.044 +CPO C23 C23 C C 0 -29.419 21.224 -2.995 +CPO C24 C24 C CH1 0 -30.533 21.888 -3.799 +CPO C25 C25 C CH2 0 -31.450 20.916 -4.571 +CPO C26 C26 C CH2 0 -32.211 21.466 -5.794 +CPO C27 C27 C CH2 0 -31.577 21.313 -7.191 +CPO N5 N5 N NH0 0 -30.261 21.923 -7.411 +CPO C28 C28 C C 0 -29.252 21.452 -8.209 +CPO C29 C29 C C1 0 -29.007 19.987 -8.317 +CPO C30 C30 C C 0 -28.536 19.157 -7.385 +CPO C31 C31 C CH2 0 -29.449 18.094 -6.799 +CPO C32 C32 C CH2 0 -29.380 16.749 -7.494 +CPO O9 O9 O OH1 0 -29.406 15.686 -6.553 +CPO O10 O10 O O 0 -29.453 20.098 -2.580 +CPO O11 O11 O OC -1 -30.157 23.120 -6.915 +CPO O12 O12 O O 0 -28.758 22.246 -9.008 +CPO C33 C33 C CH3 0 -27.206 19.318 -6.695 +CPO N6 N6 N NH1 0 -31.238 22.749 -2.859 +CPO C34 C34 C C 0 -31.483 24.043 -3.086 +CPO O13 O13 O O 0 -31.740 24.478 -4.213 +CPO C35 C35 C CH3 0 -31.290 24.997 -1.917 +CPO "CJ'" CJ' C CH3 0 -23.833 21.879 -3.615 +CPO H21 H21 H H 0 -29.934 30.447 -3.925 +CPO H31 H31 H H 0 -29.762 29.066 -6.200 +CPO H32 H32 H H 0 -31.046 29.641 -5.491 +CPO H41 H41 H H 0 -31.590 27.650 -4.563 +CPO H42 H42 H H 0 -30.146 27.077 -4.691 +CPO H51 H51 H H 0 -31.685 27.452 -7.031 +CPO H52 H52 H H 0 -31.862 26.160 -6.190 +CPO HN21 HN21 H H 0 -28.262 31.015 -5.263 +CPO H81 H81 H H 0 -25.973 28.436 -3.542 +CPO H91 H91 H H 0 -27.320 27.371 -5.768 +CPO H92 H92 H H 0 -27.003 26.404 -4.560 +CPO H101 H101 H H 0 -24.720 26.648 -4.882 +CPO H102 H102 H H 0 -24.933 27.770 -5.938 +CPO H111 H111 H H 0 -24.312 25.491 -6.685 +CPO H112 H112 H H 0 -25.222 26.367 -7.586 +CPO HN31 HN31 H H 0 -27.721 27.644 -2.434 +CPO H121 H121 H H 0 -27.451 27.614 -11.537 +CPO H122 H122 H H 0 -28.918 27.104 -11.830 +CPO H123 H123 H H 0 -27.990 26.313 -10.829 +CPO H141 H141 H H 0 -28.880 30.030 -9.598 +CPO H142 H142 H H 0 -27.782 29.703 -10.677 +CPO H151 H151 H H 0 -26.511 28.682 -8.841 +CPO H152 H152 H H 0 -27.523 29.424 -7.876 +CPO H05 H05 H H 0 -25.749 30.648 -8.247 +CPO H161 H161 H H 0 -30.064 28.272 -8.593 +CPO H181 H181 H H 0 -24.734 24.005 -4.846 +CPO H201 H201 H H 0 -25.963 20.423 -3.646 +CPO H202 H202 H H 0 -26.972 21.293 -4.472 +CPO H211 H211 H H 0 -26.617 22.369 -1.987 +CPO H212 H212 H H 0 -27.105 20.867 -1.891 +CPO H241 H241 H H 0 -30.088 22.465 -4.474 +CPO H251 H251 H H 0 -32.112 20.565 -3.939 +CPO H252 H252 H H 0 -30.905 20.154 -4.864 +CPO H261 H261 H H 0 -32.401 22.418 -5.654 +CPO H262 H262 H H 0 -33.088 21.025 -5.823 +CPO H271 H271 H H 0 -32.191 21.694 -7.831 +CPO H272 H272 H H 0 -31.523 20.374 -7.381 +CPO H292 H292 H H 0 -29.224 19.601 -9.140 +CPO H311 H311 H H 0 -30.371 18.413 -6.839 +CPO H312 H312 H H 0 -29.231 17.968 -5.853 +CPO H321 H321 H H 0 -28.560 16.691 -8.023 +CPO H322 H322 H H 0 -30.141 16.660 -8.101 +CPO H09 H09 H H 0 -29.367 14.951 -6.968 +CPO H331 H331 H H 0 -26.802 20.163 -6.949 +CPO H332 H332 H H 0 -26.616 18.595 -6.957 +CPO H333 H333 H H 0 -27.324 19.299 -5.735 +CPO HN61 HN61 H H 0 -31.374 22.417 -2.060 +CPO H351 H351 H H 0 -30.929 24.521 -1.155 +CPO H352 H352 H H 0 -32.140 25.394 -1.677 +CPO H353 H353 H H 0 -30.672 25.699 -2.173 +CPO H191 H191 H H 0 -23.171 22.541 -3.870 +CPO H192 H192 H H 0 -23.576 21.019 -3.981 +CPO H193 H193 H H 0 -23.866 21.820 -2.648 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CPO C1 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +CPO C2 C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>} +CPO C3 C(C[6]C[6]N[6]H)(CCHH)(H)2 +CPO C4 C(CC[6]HH)(CHHN)(H)2 +CPO C5 C(CCHH)(NCO)(H)2 +CPO N1 N(CCHH)(CCO)(O) +CPO C6 C(CCH)(NCO)(O) +CPO O1 O(C[6]C[6]N[6]) +CPO N2 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +CPO O2 O(NCC) +CPO O3 O(CCN) +CPO C7 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +CPO C8 C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>} +CPO C9 C(C[6]C[6]N[6]H)(CCHH)(H)2 +CPO C10 C(CC[6]HH)(CHHN)(H)2 +CPO C11 C(CCHH)(NCO)(H)2 +CPO O4 O(C[6]C[6]N[6]) +CPO N3 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +CPO C12 C(CCC)(H)3 +CPO C13 C(CCHH)(CH3)(CCH) +CPO C14 C(CHHO)(CCC)(H)2 +CPO C15 C(CCHH)(OH)(H)2 +CPO O5 O(CCHH)(H) +CPO C16 C(CCC)(CNO)(H) +CPO N4 N(CCHH)(CCO)(O) +CPO C17 C(CCH)(NCO)(O) +CPO C18 C(CCC)(CNO)(H) +CPO C19 C(CCHH)(CH3)(CCH) +CPO C20 C(CHHO)(CCC)(H)2 +CPO C21 C(CCHH)(OC)(H)2 +CPO O6 O(CCHH)(CCO) +CPO O7 O(NCC) +CPO O8 O(CCN) +CPO C23 C(CCHN)(OC)(O) +CPO C24 C(CCHH)(COO)(NCH)(H) +CPO C25 C(CCHH)(CCHN)(H)2 +CPO C26 C(CCHH)(CHHN)(H)2 +CPO C27 C(CCHH)(NCO)(H)2 +CPO N5 N(CCHH)(CCO)(O) +CPO C28 C(CCH)(NCO)(O) +CPO C29 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C26 C25 H251 108.721 1.50 +CPO C26 C25 H252 108.721 1.50 +CPO H251 C25 H252 107.655 1.50 +CPO C25 C26 C27 114.822 3.00 +CPO C25 C26 H261 109.216 1.64 +CPO C25 C26 H262 109.216 1.64 +CPO C27 C26 H261 108.518 1.50 +CPO C27 C26 H262 108.518 1.50 +CPO H261 C26 H262 107.958 2.23 +CPO C26 C27 N5 112.266 2.83 +CPO C26 C27 H271 109.148 1.50 +CPO C26 C27 H272 109.148 1.50 +CPO N5 C27 H271 109.678 1.50 +CPO N5 C27 H272 109.678 1.50 +CPO H271 C27 H272 108.421 1.50 +CPO C27 N5 C28 121.975 3.00 +CPO C27 N5 O11 114.479 2.93 +CPO C28 N5 O11 123.546 3.00 +CPO N5 C28 C29 114.819 3.00 +CPO N5 C28 O12 122.862 2.42 +CPO C29 C28 O12 122.319 3.00 +CPO C28 C29 C30 125.777 3.00 +CPO C28 C29 H292 117.720 3.00 +CPO C30 C29 H292 116.503 1.50 +CPO C29 C30 C31 119.309 1.50 +CPO C29 C30 C33 125.550 1.50 +CPO C31 C30 C33 115.142 1.50 +CPO C30 C31 C32 113.152 1.50 +CPO C30 C31 H311 109.016 1.50 +CPO C30 C31 H312 109.016 1.50 +CPO C32 C31 H311 108.978 1.50 +CPO C32 C31 H312 108.978 1.50 +CPO H311 C31 H312 107.892 1.50 +CPO C31 C32 O9 111.000 1.53 +CPO C31 C32 H321 109.428 1.50 +CPO C31 C32 H322 109.428 1.50 +CPO O9 C32 H321 109.258 1.50 +CPO O9 C32 H322 109.258 1.50 +CPO H321 C32 H322 108.018 1.50 +CPO C32 O9 H09 108.921 3.00 +CPO C30 C33 H331 109.593 1.50 +CPO C30 C33 H332 109.593 1.50 +CPO C30 C33 H333 109.593 1.50 +CPO H331 C33 H332 109.310 2.16 +CPO H331 C33 H333 109.310 2.16 +CPO H332 C33 H333 109.310 2.16 +CPO C24 N6 C34 122.133 1.50 +CPO C24 N6 HN61 118.559 3.00 +CPO C34 N6 HN61 119.308 3.00 +CPO N6 C34 O13 121.993 1.50 +CPO N6 C34 C35 116.157 1.50 +CPO O13 C34 C35 121.850 1.50 +CPO C34 C35 H351 109.595 1.53 +CPO C34 C35 H352 109.595 1.53 +CPO C34 C35 H353 109.595 1.53 +CPO H351 C35 H352 109.363 2.66 +CPO H351 C35 H353 109.363 2.66 +CPO H352 C35 H353 109.363 2.66 +CPO C19 "CJ'" H191 109.593 1.50 +CPO C19 "CJ'" H192 109.593 1.50 +CPO C19 "CJ'" H193 109.593 1.50 +CPO H191 "CJ'" H192 109.310 2.16 +CPO H191 "CJ'" H193 109.310 2.16 +CPO H192 "CJ'" H193 109.310 2.16 +CPO O2 FE O11 90.016 6.122 +CPO O2 FE O3 90.016 6.122 +CPO O2 FE O7 90.016 6.122 +CPO O2 FE O8 90.016 6.122 +CPO O2 FE O12 180.0 10.177 +CPO O11 FE O3 90.016 6.122 +CPO O11 FE O7 180.0 10.177 +CPO O11 FE O8 90.016 6.122 +CPO O11 FE O12 90.016 6.122 +CPO O3 FE O7 90.016 6.122 +CPO O3 FE O8 180.0 10.177 +CPO O3 FE O12 90.016 6.122 +CPO O7 FE O8 90.016 6.122 +CPO O7 FE O12 90.016 6.122 +CPO O8 FE O12 90.016 6.122 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CPO sp2_sp3_5 O1 C1 C2 C3 -60.000 20.0 6 +CPO sp2_sp2_5 C2 C1 N3 C8 0.000 5.0 1 +CPO sp2_sp2_8 O1 C1 N3 HN31 0.000 5.0 1 +CPO sp2_sp3_17 O4 C7 C8 C9 -60.000 20.0 6 +CPO sp3_sp3_28 C7 C8 C9 C10 180.000 10.0 3 +CPO sp2_sp3_20 C1 N3 C8 C9 120.000 20.0 6 +CPO sp3_sp3_37 C11 C10 C9 C8 180.000 10.0 3 +CPO sp3_sp3_46 C9 C10 C11 N4 180.000 10.0 3 +CPO sp2_sp3_32 C17 N4 C11 C10 120.000 20.0 6 +CPO sp2_sp3_37 C14 C13 C12 H121 0.000 20.0 6 +CPO sp2_sp3_44 C12 C13 C14 C15 120.000 20.0 6 +CPO sp2_sp2_17 C14 C13 C16 C6 180.000 5.0 2 +CPO sp2_sp2_20 C12 C13 C16 H161 180.000 5.0 2 +CPO sp3_sp3_1 C1 C2 C3 C4 180.000 10.0 3 +CPO sp2_sp3_8 C7 N2 C2 C3 120.000 20.0 6 +CPO sp3_sp3_55 C13 C14 C15 O5 180.000 10.0 3 +CPO sp3_sp3_64 C14 C15 O5 H05 180.000 10.0 3 +CPO sp2_sp2_21 C18 C17 N4 C11 180.000 5.0 2 +CPO sp2_sp2_24 O8 C17 N4 O7 180.000 5.0 2 +CPO sp2_sp2_25 N4 C17 C18 C19 180.000 5.0 2 +CPO sp2_sp2_28 O8 C17 C18 H181 180.000 5.0 2 +CPO sp2_sp2_29 C17 C18 C19 C20 180.000 5.0 2 +CPO sp2_sp2_32 H181 C18 C19 "CJ'" 180.000 5.0 2 +CPO sp2_sp3_50 C18 C19 C20 C21 120.000 20.0 6 +CPO sp2_sp3_55 C18 C19 "CJ'" H191 0.000 20.0 6 +CPO sp3_sp3_67 C19 C20 C21 O6 180.000 10.0 3 +CPO sp3_sp3_76 C20 C21 O6 C23 180.000 20.0 3 +CPO sp3_sp3_10 C2 C3 C4 C5 180.000 10.0 3 +CPO sp2_sp2_33 C24 C23 O6 C21 180.000 5.0 2 +CPO sp2_sp3_61 O6 C23 C24 C25 0.000 20.0 6 +CPO sp3_sp3_79 C23 C24 C25 C26 180.000 10.0 3 +CPO sp2_sp3_67 C34 N6 C24 C23 0.000 20.0 6 +CPO sp3_sp3_88 C24 C25 C26 C27 180.000 10.0 3 +CPO sp3_sp3_97 C25 C26 C27 N5 180.000 10.0 3 +CPO sp2_sp3_74 C28 N5 C27 C26 120.000 20.0 6 +CPO sp2_sp2_35 C29 C28 N5 C27 180.000 5.0 2 +CPO sp2_sp2_38 O12 C28 N5 O11 180.000 5.0 2 +CPO sp2_sp2_39 N5 C28 C29 C30 180.000 5.0 2 +CPO sp2_sp2_42 O12 C28 C29 H292 180.000 5.0 2 +CPO sp3_sp3_19 C3 C4 C5 N1 180.000 10.0 3 +CPO sp2_sp2_43 C28 C29 C30 C31 180.000 5.0 2 +CPO sp2_sp2_46 H292 C29 C30 C33 180.000 5.0 2 +CPO sp2_sp3_80 C29 C30 C31 C32 120.000 20.0 6 +CPO sp2_sp3_85 C29 C30 C33 H331 0.000 20.0 6 +CPO sp3_sp3_106 C30 C31 C32 O9 180.000 10.0 3 +CPO sp3_sp3_115 C31 C32 O9 H09 180.000 10.0 3 +CPO sp2_sp2_47 C35 C34 N6 C24 180.000 5.0 2 +CPO sp2_sp2_50 O13 C34 N6 HN61 180.000 5.0 2 +CPO sp2_sp3_26 C6 N1 C5 C4 120.000 20.0 6 +CPO sp2_sp3_91 N6 C34 C35 H351 0.000 20.0 6 +CPO sp2_sp2_9 C16 C6 N1 C5 180.000 5.0 2 +CPO sp2_sp2_12 O3 C6 N1 O2 180.000 5.0 2 +CPO sp2_sp2_13 C13 C16 C6 N1 180.000 5.0 2 +CPO sp2_sp2_16 H161 C16 C6 O3 180.000 5.0 2 +CPO sp2_sp2_1 C8 C7 N2 C2 0.000 5.0 1 +CPO sp2_sp2_4 O4 C7 N2 HN21 0.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CPO chir_1 C2 N2 C1 C3 positive +CPO chir_2 C8 N3 C7 C9 positive +CPO chir_3 C24 N6 C23 C25 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CPO plan-1 C1 0.020 +CPO plan-1 C2 0.020 +CPO plan-1 N3 0.020 +CPO plan-1 O1 0.020 +CPO plan-2 C5 0.020 +CPO plan-2 C6 0.020 +CPO plan-2 N1 0.020 +CPO plan-2 O2 0.020 +CPO plan-3 C16 0.020 +CPO plan-3 C6 0.020 +CPO plan-3 N1 0.020 +CPO plan-3 O3 0.020 +CPO plan-4 C2 0.020 +CPO plan-4 C7 0.020 +CPO plan-4 HN21 0.020 +CPO plan-4 N2 0.020 +CPO plan-5 C7 0.020 +CPO plan-5 C8 0.020 +CPO plan-5 N2 0.020 +CPO plan-5 O4 0.020 +CPO plan-6 C1 0.020 +CPO plan-6 C8 0.020 +CPO plan-6 HN31 0.020 +CPO plan-6 N3 0.020 +CPO plan-7 C12 0.020 +CPO plan-7 C13 0.020 +CPO plan-7 C14 0.020 +CPO plan-7 C16 0.020 +CPO plan-8 C13 0.020 +CPO plan-8 C16 0.020 +CPO plan-8 C6 0.020 +CPO plan-8 H161 0.020 +CPO plan-9 C11 0.020 +CPO plan-9 C17 0.020 +CPO plan-9 N4 0.020 +CPO plan-9 O7 0.020 +CPO plan-10 C17 0.020 +CPO plan-10 C18 0.020 +CPO plan-10 N4 0.020 +CPO plan-10 O8 0.020 +CPO plan-11 C17 0.020 +CPO plan-11 C18 0.020 +CPO plan-11 C19 0.020 +CPO plan-11 H181 0.020 +CPO plan-12 C18 0.020 +CPO plan-12 C19 0.020 +CPO plan-12 C20 0.020 +CPO plan-12 "CJ'" 0.020 +CPO plan-13 C23 0.020 +CPO plan-13 C24 0.020 +CPO plan-13 O10 0.020 +CPO plan-13 O6 0.020 +CPO plan-14 C27 0.020 +CPO plan-14 C28 0.020 +CPO plan-14 N5 0.020 +CPO plan-14 O11 0.020 +CPO plan-15 C28 0.020 +CPO plan-15 C29 0.020 +CPO plan-15 N5 0.020 +CPO plan-15 O12 0.020 +CPO plan-16 C28 0.020 +CPO plan-16 C29 0.020 +CPO plan-16 C30 0.020 +CPO plan-16 H292 0.020 +CPO plan-17 C29 0.020 +CPO plan-17 C30 0.020 +CPO plan-17 C31 0.020 +CPO plan-17 C33 0.020 +CPO plan-18 C24 0.020 +CPO plan-18 C34 0.020 +CPO plan-18 HN61 0.020 +CPO plan-18 N6 0.020 +CPO plan-19 C34 0.020 +CPO plan-19 C35 0.020 +CPO plan-19 N6 0.020 +CPO plan-19 O13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CPO ring-1 C1 NO +CPO ring-1 C2 NO +CPO ring-1 N2 NO +CPO ring-1 C7 NO +CPO ring-1 C8 NO +CPO ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CPO acedrg 290 "dictionary generator" +CPO acedrg_database 12 "data source" +CPO rdkit 2019.09.1 "Chemoinformatics tool" +CPO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CPO servalcat 0.4.62 'optimization tool' diff --git a/c/CPT.cif b/c/CPT.cif index 6cba229f27..d564a9472e 100644 --- a/c/CPT.cif +++ b/c/CPT.cif @@ -7,29 +7,31 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CPT CPT 'Cisplatin ' NON-POLYMER 11 5 . +CPT CPT Cisplatin NON-POLYMER 10 4 . data_comp_CPT + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CPT CL1 CL CL 0.000 0.043 0.014 -0.006 -CPT PT1 PT PT 0.000 -2.313 0.594 0.011 -CPT CL2 CL CL 0.000 -3.620 -1.449 0.016 -CPT N2 N NT3 1.000 -2.732 1.670 1.685 -CPT H23 H H 0.000 -2.165 2.534 1.691 -CPT H22 H H 0.000 -3.735 1.918 1.693 -CPT H21 H H 0.000 -2.510 1.107 2.522 -CPT N1 N NT3 1.000 -2.749 1.663 -1.663 -CPT H13 H H 0.000 -3.752 1.913 -1.661 -CPT H12 H H 0.000 -2.180 2.525 -1.681 -CPT H11 H H 0.000 -2.538 1.095 -2.500 +CPT PT1 PT1 PT PT 2.00 9.227 7.436 35.117 +CPT N1 N1 N N33 0 8.867 6.257 33.517 +CPT N2 N2 N N33 0 7.295 8.026 35.118 +CPT CL2 CL2 CL CL -1 9.651 8.735 36.578 +CPT CL1 CL1 CL CL -1 11.103 7.350 35.806 +CPT H11 H11 H H 0 7.984 6.158 33.385 +CPT H12 H12 H H 0 9.223 5.441 33.634 +CPT H13 H13 H H 0 9.221 6.611 32.772 +CPT H21 H21 H H 0 6.744 7.317 35.116 +CPT H22 H22 H H 0 7.111 8.522 34.392 +CPT H23 H23 H H 0 7.111 8.519 35.845 loop_ _chem_comp_tree.comp_id @@ -38,36 +40,52 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CPT CL1 n/a PT1 START -CPT PT1 CL1 N1 . -CPT CL2 PT1 . . -CPT N2 PT1 H21 . -CPT H23 N2 . . -CPT H22 N2 . . -CPT H21 N2 . . -CPT N1 PT1 H11 . -CPT H13 N1 . . -CPT H12 N1 . . -CPT H11 N1 . END +CPT PT1 CL1 N1 . +CPT CL2 PT1 . . +CPT N2 PT1 H21 . +CPT H23 N2 . . +CPT H22 N2 . . +CPT H21 N2 . . +CPT N1 PT1 H11 . +CPT H13 N1 . . +CPT H12 N1 . . +CPT H11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CPT N1 N(H)3 +CPT N2 N(H)3 +CPT CL2 Cl +CPT CL1 Cl +CPT H11 H(NHH) +CPT H12 H(NHH) +CPT H13 H(NHH) +CPT H21 H(NHH) +CPT H22 H(NHH) +CPT H23 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CPT N1 PT1 single 2.035 0.020 2.035 0.020 -CPT N2 PT1 single 2.035 0.020 2.035 0.020 -CPT H11 N1 single 1.036 0.016 0.914 0.007 -CPT H12 N1 single 1.036 0.016 0.914 0.007 -CPT H21 N2 single 1.036 0.016 0.914 0.007 -CPT H22 N2 single 1.036 0.016 0.914 0.007 -CPT CL2 PT1 single 2.300 0.020 2.300 0.020 -CPT PT1 CL1 single 2.300 0.020 2.300 0.020 -CPT H13 N1 single 1.036 0.016 0.914 0.007 -CPT H23 N2 single 1.036 0.016 0.914 0.007 +CPT PT1 N1 SING n 2.02 0.03 2.02 0.03 +CPT PT1 N2 SING n 2.02 0.03 2.02 0.03 +CPT CL2 PT1 SING n 2.0 0.01 2.0 0.01 +CPT CL1 PT1 SING n 2.0 0.01 2.0 0.01 +CPT N1 H11 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N1 H12 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N1 H13 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N2 H21 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N2 H22 SINGLE n 1.018 0.0520 0.898 0.0200 +CPT N2 H23 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,55 +94,33 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CPT CL1 PT1 CL2 90.000 3.000 -CPT CL1 PT1 N2 180.000 3.000 -CPT CL1 PT1 N1 90.000 3.000 -CPT CL2 PT1 N2 90.000 3.000 -CPT CL2 PT1 N1 180.000 3.000 -CPT N2 PT1 N1 90.000 3.000 -CPT PT1 N2 H23 109.500 3.000 -CPT PT1 N2 H22 109.500 3.000 -CPT PT1 N2 H21 109.500 3.000 -CPT H23 N2 H22 109.470 3.000 -CPT H23 N2 H21 109.470 3.000 -CPT H22 N2 H21 109.470 3.000 -CPT PT1 N1 H13 109.500 3.000 -CPT PT1 N1 H12 109.500 3.000 -CPT PT1 N1 H11 109.500 3.000 -CPT H13 N1 H12 109.470 3.000 -CPT H13 N1 H11 109.470 3.000 -CPT H12 N1 H11 109.470 3.000 - -loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -CPT plan PT1 0.020 -CPT plan CL1 0.020 -CPT plan CL2 0.020 -CPT plan N1 0.020 -CPT plan N2 0.020 +CPT PT1 N1 H11 109.47 5.0 +CPT PT1 N1 H12 109.47 5.0 +CPT PT1 N1 H13 109.47 5.0 +CPT PT1 N2 H21 109.47 5.0 +CPT PT1 N2 H22 109.47 5.0 +CPT PT1 N2 H23 109.47 5.0 +CPT H11 N1 H12 107.512 3.00 +CPT H11 N1 H13 107.512 3.00 +CPT H12 N1 H13 107.512 3.00 +CPT H21 N2 H22 107.512 3.00 +CPT H21 N2 H23 107.512 3.00 +CPT H22 N2 H23 107.512 3.00 +CPT N1 PT1 N2 90.006 6.276 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CPT var_1 CL1 PT1 N2 H21 -59.990 20.000 3 -CPT var_2 CL1 PT1 N1 H11 60.009 20.000 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CPT acedrg 287 "dictionary generator" +CPT acedrg_database 12 "data source" +CPT rdkit 2019.09.1 "Chemoinformatics tool" +CPT servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CPT chir_01 PT1 CL1 CL2 N2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CPT servalcat 0.4.62 'optimization tool' diff --git a/c/CQ4.cif b/c/CQ4.cif new file mode 100644 index 0000000000..5f2fc15562 --- /dev/null +++ b/c/CQ4.cif @@ -0,0 +1,254 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CQ4 CQ4 cq4 NON-POLYMER 1 1 '.' + +data_comp_CQ4 +_chem_comp.id CQ4 +_chem_comp.name Chromate +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cr O4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms Dioxido(dioxo)chromium +_chem_comp.pdbx_formal_charge -2 +_chem_comp.pdbx_initial_date 2015-02-10 +_chem_comp.pdbx_modified_date 2020-06-17 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 115.994 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CQ4 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 4XXU +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CQ4 O1 O1 O O -1 1 N N N N N N -19.821 12.661 -27.160 O1 CQ4 1 +CQ4 O2 O2 O O -1 1 N N N N N N -21.676 11.079 -28.527 O2 CQ4 2 +CQ4 CR CR1 CR CR 0 0 N N N N N N -20.238 11.957 -28.629 CR CQ4 3 +CQ4 O3 O3 O O 0 1 N N N N N N -20.495 13.136 -29.787 O3 CQ4 4 +CQ4 O4 O4 O O 0 1 N N N N N N -18.968 10.942 -29.112 O4 CQ4 5 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CQ4 O3 CR DOUB N N 1 1.62 0.04 1.62 0.04 +CQ4 O4 CR DOUB N N 2 1.62 0.04 1.62 0.04 +CQ4 CR O2 SING N N 3 1.62 0.04 1.62 0.04 +CQ4 CR O1 SING N N 4 1.62 0.04 1.62 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CQ4 SMILES ACDLabs 12.01 "[O-][Cr]([O-])(=O)=O" +CQ4 InChI InChI 1.03 InChI=1S/Cr.4O/q;;;2*-1 +CQ4 InChIKey InChI 1.03 ZCDOYSPFYFSLEW-UHFFFAOYSA-N +CQ4 SMILES_CANONICAL CACTVS 3.385 "[O-][Cr]([O-])(=O)=O" +CQ4 SMILES CACTVS 3.385 "[O-][Cr]([O-])(=O)=O" +CQ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[O-][Cr](=O)(=O)[O-]" +CQ4 SMILES "OpenEye OEToolkits" 1.9.2 "[O-][Cr](=O)(=O)[O-]" + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +CQ4 "SYSTEMATIC NAME" ACDLabs 12.01 dioxido(dioxo)chromium +CQ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 bis(oxidanidyl)-bis(oxidanylidene)chromium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CQ4 'Create component' 2015-02-10 RCSB +CQ4 'Initial release' 2016-09-14 RCSB +CQ4 'Modify synonyms' 2020-06-05 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id CQ4 +_pdbx_chem_comp_synonyms.name Dioxido(dioxo)chromium +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id CQ4 +_pdbe_chem_comp_synonyms.name Dioxido(dioxo)chromium +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CQ4 O1 O 5.049 -1.299 1 +CQ4 O2 O 3.549 1.299 2 +CQ4 CR Cr 4.299 0.000 3 +CQ4 O3 O 5.598 0.750 4 +CQ4 O4 O 3.000 -0.750 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CQ4 O3 CR DOUBLE NONE 1 +CQ4 O4 CR DOUBLE NONE 2 +CQ4 CR O2 SINGLE NONE 3 +CQ4 CR O1 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id CQ4 +_pdbe_chem_comp_rdkit_properties.exactmw 115.921 +_pdbe_chem_comp_rdkit_properties.amw 115.992 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 30.436 +_pdbe_chem_comp_rdkit_properties.tpsa 80.260 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.618 +_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 +_pdbe_chem_comp_rdkit_properties.chi0v 3.316 +_pdbe_chem_comp_rdkit_properties.chi1v 2.749 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.041 +_pdbe_chem_comp_rdkit_properties.chi1n 0.667 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.052 +_pdbe_chem_comp_rdkit_properties.kappa1 5.052 +_pdbe_chem_comp_rdkit_properties.kappa2 1.031 +_pdbe_chem_comp_rdkit_properties.kappa3 6201.416 +_pdbe_chem_comp_rdkit_properties.Phi 1.042 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +CQ4 UniChem PDBe CQ4 +CQ4 UniChem ChEBI 35404 +CQ4 UniChem eMolecules 881995 +CQ4 UniChem fdasrs 9S2Y101D6M +CQ4 UniChem 'PubChem TPHARMA' 15218834 +CQ4 UniChem PubChem 24461 +CQ4 UniChem ACTor 11104-59-9 +CQ4 UniChem ACTor 12381-48-5 +CQ4 UniChem 'EPA CompTox Dashboard' DTXSID7065675 +CQ4 UniChem BRENDA 102637 +CQ4 UniChem BRENDA 148244 +CQ4 UniChem BRENDA 43944 +CQ4 UniChem Rhea 35404 +CQ4 UniChem ChemicalBook CB3671942 +CQ4 UniChem Nikkaji J421.900G + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +CQ4 O1 1.563 0.348 -0.226 ETKDGv3 1 +CQ4 O2 -0.476 -1.019 1.440 ETKDGv3 2 +CQ4 CR 0.832 -0.144 -0.055 ETKDGv3 3 +CQ4 O3 -0.916 -0.788 -1.419 ETKDGv3 4 +CQ4 O4 -1.003 1.603 0.260 ETKDGv3 5 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CQ4 O1 CR O2 109.461 2.324 +CQ4 O1 CR O3 109.461 2.324 +CQ4 O1 CR O4 109.461 2.324 +CQ4 O2 CR O3 109.461 2.324 +CQ4 O2 CR O4 109.461 2.324 +CQ4 O3 CR O4 109.461 2.324 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CQ4 servalcat 0.4.62 'optimization tool' diff --git a/c/CSB.cif b/c/CSB.cif index 8c27825df9..5f620d0a82 100644 --- a/c/CSB.cif +++ b/c/CSB.cif @@ -7,56 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CSB CSB "CYS BOUND TO LEAD ION" peptide 16 8 . +CSB CSB "CYS BOUND TO LEAD ION" peptide 13 7 . data_comp_CSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CSB N N NT3 1 36.513 29.556 31.787 -CSB CA C CH1 0 37.286 29.638 33.056 -CSB CB C CH2 0 37.599 31.081 33.416 -CSB SG S S2 0 36.126 32.151 33.527 -CSB PB PB PB 1 35.570 31.823 36.405 -CSB C C C 0 36.513 28.929 34.182 -CSB O O O 0 35.266 29.029 34.174 -CSB OXT O OC -1 37.189 28.301 35.028 -CSB H H H 0 36.384 28.691 31.566 -CSB H2 H H 0 36.967 29.964 31.122 -CSB H3 H H 0 35.711 29.956 31.889 -CSB HA H H 0 38.144 29.160 32.919 -CSB HB2 H H 0 38.204 31.452 32.740 -CSB HB3 H H 0 38.061 31.099 34.280 +CSB PB PB PB PB 1.00 33.995 32.606 34.613 +CSB N N N NT3 1 37.144 28.838 32.178 +CSB CA CA C CH1 0 37.522 29.779 33.272 +CSB CB CB C CH2 0 36.848 31.144 33.095 +CSB SG SG S S1 -1 35.050 31.032 32.967 +CSB C C C C 0 37.204 29.156 34.646 +CSB O O O O 0 36.177 28.444 34.739 +CSB OXT OXT O OC -1 38.000 29.408 35.578 +CSB H H H H 0 37.568 28.051 32.298 +CSB H2 H2 H H 0 37.388 29.173 31.375 +CSB H3 H3 H H 0 36.255 28.688 32.184 +CSB HA HA H H 0 38.501 29.928 33.218 +CSB HB2 HB2 H H 0 37.193 31.569 32.291 +CSB HB3 HB3 H H 0 37.073 31.712 33.852 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CSB N N(CCCH)(H)3 +CSB CA C(CHHS)(NH3)(COO)(H) +CSB CB C(CCHN)(H)2(S) +CSB SG S(CCHH) +CSB C C(CCHN)(O)2 +CSB O O(CCO) +CSB OXT O(CCO) +CSB H H(NCHH) +CSB H2 H(NCHH) +CSB H3 H(NCHH) +CSB HA H(CCCN) +CSB HB2 H(CCHS) +CSB HB3 H(CCHS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd +CSB SG PB SING n 2.51 0.2 2.51 0.2 CSB N CA SINGLE n 1.487 0.0100 1.487 0.0100 -CSB CA CB SINGLE n 1.516 0.0152 1.516 0.0152 +CSB CA CB SINGLE n 1.520 0.0170 1.520 0.0170 CSB CA C SINGLE n 1.538 0.0113 1.538 0.0113 -CSB CB SG SINGLE n 1.824 0.0100 1.824 0.0100 -CSB SG PB SINGLE n 2.95 0.1000 2.95 0.100 +CSB CB SG SINGLE n 1.804 0.0166 1.804 0.0166 CSB C O DOUBLE n 1.251 0.0183 1.251 0.0183 CSB C OXT SINGLE n 1.251 0.0183 1.251 0.0183 -CSB N H SINGLE n 1.036 0.0160 0.902 0.0102 -CSB N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -CSB N H3 SINGLE n 1.036 0.0160 0.902 0.0102 -CSB CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -CSB CB HB2 SINGLE n 1.089 0.0100 0.980 0.0104 -CSB CB HB3 SINGLE n 1.089 0.0100 0.980 0.0104 +CSB N H SINGLE n 1.018 0.0520 0.902 0.0102 +CSB N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +CSB N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +CSB CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +CSB CB HB2 SINGLE n 1.092 0.0100 0.973 0.0153 +CSB CB HB3 SINGLE n 1.092 0.0100 0.973 0.0153 loop_ _chem_comp_angle.comp_id @@ -65,25 +85,25 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CSB PB SG CB 109.47 5.0 CSB CA N H 109.684 2.12 CSB CA N H2 109.684 2.12 CSB CA N H3 109.684 2.12 CSB H N H2 109.032 3.00 CSB H N H3 109.032 3.00 CSB H2 N H3 109.032 3.00 -CSB N CA CB 110.808 1.50 +CSB N CA CB 109.967 1.50 CSB N CA C 109.504 1.50 CSB N CA HA 107.886 1.50 -CSB CB CA C 111.336 3.00 -CSB CB CA HA 108.418 1.85 +CSB CB CA C 111.071 3.00 +CSB CB CA HA 107.420 2.44 CSB C CA HA 108.362 1.50 -CSB CA CB SG 112.610 3.00 -CSB CA CB HB2 108.858 1.50 -CSB CA CB HB3 108.858 1.50 -CSB SG CB HB2 108.423 1.50 -CSB SG CB HB3 108.423 1.50 -CSB HB2 CB HB3 107.951 2.75 -CSB CB SG PB 98.4 3.00 +CSB CA CB SG 111.526 2.43 +CSB CA CB HB2 109.578 1.50 +CSB CA CB HB3 109.578 1.50 +CSB SG CB HB2 109.084 1.50 +CSB SG CB HB3 109.084 1.50 +CSB HB2 CB HB3 109.163 3.00 CSB CA C O 117.126 1.50 CSB CA C OXT 117.126 1.50 CSB O C OXT 125.747 1.50 @@ -98,10 +118,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CSB chi1 N CA CB SG 60.000 10.0 3 -CSB sp3_sp3_1 CB CA N H 180.000 10.0 3 -CSB sp3_sp3_19 CA CB SG PB 180.000 10.0 3 -CSB sp2_sp3_1 O C CA N 0.000 10.0 6 +CSB chi1 N CA CB SG -60.000 10.0 3 +CSB sp3_sp3_1 CB CA N H 180.000 10.0 3 +CSB sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -124,25 +143,18 @@ CSB plan-1 O 0.020 CSB plan-1 OXT 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CSB SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[Pb+])C(O)=O" -CSB SMILES CACTVS 3.341 "N[CH](CS[Pb+])C(O)=O" -CSB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S[Pb+]" -CSB SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S[Pb+]" -CSB InChI InChI 1.03 "InChI=1S/C3H7NO2S.Pb.2H/c4-2(1-7)3(5)6;;;/h2,7H,1,4H2,(H,5,6);;;/q;+2;;/p-1/t2-;;;/m0.../s1" -CSB InChIKey InChI 1.03 KYXRXTHUWWTZJI-SQGDDOFFSA-M +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CSB acedrg 290 "dictionary generator" +CSB acedrg_database 12 "data source" +CSB rdkit 2019.09.1 "Chemoinformatics tool" +CSB servalcat 0.4.62 'optimization tool' loop_ _pdbx_chem_comp_description_generator.comp_id _pdbx_chem_comp_description_generator.program_name _pdbx_chem_comp_description_generator.program_version _pdbx_chem_comp_description_generator.descriptor -CSB acedrg 271 "dictionary generator" -CSB acedrg_database 12 "data source" -CSB rdkit 2019.09.1 "Chemoinformatics tool" -CSB refmac5 5.8.0405 "optimization tool" -CSB servalcat 0.3.9 'optimization tool' +CSB servalcat 0.4.62 'optimization tool' diff --git a/c/CU6.cif b/c/CU6.cif index baee6d4b68..f8dbb07e75 100644 --- a/c/CU6.cif +++ b/c/CU6.cif @@ -7,94 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CU6 CU6 '[CuII(biot-et-dpea)]2+ ' NON-POLYMER 76 38 . +CU6 CU6 "[CuII(biot-et-dpea)]2+" NON-POLYMER 73 37 . data_comp_CU6 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CU6 O1 O O 0.000 14.131 29.325 -8.221 -CU6 C1 C C 0.000 15.427 29.419 -8.478 -CU6 N1 N NH1 0.000 16.477 29.454 -7.549 -CU6 H36 H H 0.000 16.342 29.502 -6.549 -CU6 C2 C CH1 0.000 17.775 29.414 -8.186 -CU6 H1 H H 0.000 18.348 30.344 -8.065 -CU6 C4 C CH1 0.000 17.410 29.100 -9.676 -CU6 H4 H H 0.000 17.782 29.909 -10.320 -CU6 N2 N NH1 0.000 15.975 29.087 -9.709 -CU6 H35 H H 0.000 15.430 28.863 -10.529 -CU6 C5 C CH1 0.000 18.083 27.799 -10.066 -CU6 H5 H H 0.000 19.151 28.001 -10.226 -CU6 S1 S S2 0.000 17.920 26.726 -8.585 -CU6 C3 C CH2 0.000 18.517 28.141 -7.612 -CU6 H3 H H 0.000 19.596 28.266 -7.723 -CU6 H2 H H 0.000 18.272 28.022 -6.554 -CU6 C6 C CH2 0.000 17.510 27.111 -11.374 -CU6 H6 H H 0.000 17.412 27.909 -12.113 -CU6 H7 H H 0.000 16.518 26.741 -11.107 -CU6 C7 C CH2 0.000 18.341 25.970 -11.960 -CU6 H8 H H 0.000 18.499 25.205 -11.197 -CU6 H9 H H 0.000 19.307 26.356 -12.292 -CU6 C8 C CH2 0.000 17.580 25.346 -13.178 -CU6 H10 H H 0.000 17.395 26.133 -13.912 -CU6 H11 H H 0.000 16.626 24.948 -12.824 -CU6 C9 C CH2 0.000 18.390 24.229 -13.823 -CU6 H12 H H 0.000 17.826 23.850 -14.678 -CU6 H13 H H 0.000 18.515 23.431 -13.088 -CU6 C10 C C 0.000 19.714 24.696 -14.274 -CU6 O2 O O 0.000 19.775 25.878 -14.910 -CU6 N3 N NH1 0.000 20.864 24.043 -13.985 -CU6 H34 H H 0.000 20.849 23.111 -13.597 -CU6 C11 C CH2 0.000 22.152 24.741 -14.257 -CU6 H14 H H 0.000 22.854 24.288 -13.554 -CU6 H15 H H 0.000 21.961 25.775 -13.964 -CU6 C12 C CH2 0.000 22.727 24.711 -15.618 -CU6 H32 H H 0.000 21.972 25.073 -16.319 -CU6 H33 H H 0.000 22.982 23.677 -15.861 -CU6 N4 N NT 0.000 23.968 25.577 -15.718 -CU6 C13 C CH2 0.000 23.518 27.031 -15.610 -CU6 H17 H H 0.000 24.467 27.547 -15.769 -CU6 H16 H H 0.000 23.251 27.081 -14.552 -CU6 C20 C CH2 0.000 24.953 25.418 -14.674 -CU6 H24 H H 0.000 24.886 24.367 -14.384 -CU6 H23 H H 0.000 24.595 26.045 -13.854 -CU6 CU1 CU CU 0.000 24.367 25.318 -17.727 -CU6 O3 O OH1 0.000 23.089 23.247 -18.329 -CU6 HO3 H H 0.000 23.068 22.834 -19.257 -CU6 O4 O OH1 0.000 25.709 26.765 -19.200 -CU6 HO4 H H 0.000 25.867 26.581 -20.180 -CU6 N6 N NR6 0.000 26.113 24.340 -17.139 -CU6 C23 C CR16 0.000 26.656 23.261 -17.943 -CU6 H27 H H 0.000 26.149 22.960 -18.851 -CU6 C24 C CR16 0.000 27.845 22.598 -17.549 -CU6 H28 H H 0.000 28.225 21.814 -18.192 -CU6 C25 C CR16 0.000 28.565 22.896 -16.371 -CU6 H25 H H 0.000 29.451 22.327 -16.118 -CU6 C26 C CR16 0.000 28.133 23.924 -15.535 -CU6 H26 H H 0.000 28.678 24.181 -14.635 -CU6 C22 C CR6 0.000 26.916 24.645 -15.915 -CU6 C21 C CH2 0.000 26.414 25.771 -14.991 -CU6 H30 H H 0.000 26.456 26.743 -15.487 -CU6 H29 H H 0.000 26.989 25.812 -14.064 -CU6 N5 N NR6 0.000 22.815 26.296 -18.579 -CU6 C16 C CR16 0.000 22.467 25.910 -19.966 -CU6 H20 H H 0.000 23.024 25.125 -20.463 -CU6 C15 C CR6 0.000 22.078 27.325 -17.907 -CU6 C14 C CH2 0.000 22.405 27.712 -16.461 -CU6 H19 H H 0.000 21.438 27.581 -15.970 -CU6 H18 H H 0.000 22.620 28.778 -16.558 -CU6 C19 C CR16 0.000 21.013 28.021 -18.620 -CU6 H22 H H 0.000 20.474 28.827 -18.138 -CU6 C18 C CR16 0.000 20.675 27.630 -19.981 -CU6 H31 H H 0.000 19.871 28.141 -20.497 -CU6 C17 C CR16 0.000 21.391 26.574 -20.656 -CU6 H21 H H 0.000 21.124 26.286 -21.665 +CU6 CU1 CU1 CU CU 4.00 24.954 25.690 -17.738 +CU6 C1 C1 C CR5 0 14.758 28.610 -7.585 +CU6 C2 C2 C CH1 0 17.041 29.050 -7.402 +CU6 C3 C3 C CH2 0 18.015 27.961 -6.949 +CU6 C4 C4 C CH1 0 16.682 28.834 -8.896 +CU6 C5 C5 C CH1 0 17.635 27.727 -9.472 +CU6 C6 C6 C CH2 0 17.227 27.015 -10.766 +CU6 C7 C7 C CH2 0 18.295 26.152 -11.450 +CU6 C8 C8 C CH2 0 17.832 25.472 -12.747 +CU6 C9 C9 C CH2 0 18.853 24.584 -13.459 +CU6 C11 C11 C CH2 0 22.162 26.319 -14.406 +CU6 C13 C13 C CH2 0 24.520 27.540 -16.257 +CU6 C14 C14 C CH2 0 23.662 28.271 -17.298 +CU6 C16 C16 C CR16 0 24.413 26.341 -20.342 +CU6 C17 C17 C CR16 0 23.198 26.148 -20.949 +CU6 C19 C19 C CR16 0 22.211 27.354 -19.158 +CU6 C20 C20 C CH2 0 25.325 25.534 -14.951 +CU6 C22 C22 C CR6 0 26.476 23.980 -16.560 +CU6 C25 C25 C CR16 0 26.197 21.695 -17.228 +CU6 C26 C26 C CR16 0 26.358 22.631 -16.225 +CU6 N6 N6 N NRD6 0 26.441 24.390 -17.843 +CU6 C23 C23 C CR16 0 26.296 23.455 -18.797 +CU6 C24 C24 C CR16 0 26.163 22.114 -18.535 +CU6 C21 C21 C CH2 0 26.662 25.046 -15.513 +CU6 N4 N4 N N30 0 24.294 26.097 -15.895 +CU6 N5 N5 N NRD6 0 24.574 27.002 -19.183 +CU6 C18 C18 C CR16 0 22.078 26.662 -20.346 +CU6 C15 C15 C CR6 0 23.474 27.502 -18.583 +CU6 C12 C12 C CH2 0 22.883 25.664 -15.587 +CU6 N3 N3 N NH1 0 21.114 25.467 -13.832 +CU6 C10 C10 C C 0 19.851 25.364 -14.289 +CU6 O2 O2 O O 0 19.494 25.902 -15.350 +CU6 N2 N2 N NH1 0 15.275 28.498 -8.822 +CU6 S1 S1 S S2 0 17.800 26.582 -8.068 +CU6 N1 N1 N NH1 0 15.752 28.968 -6.752 +CU6 O1 O1 O O 0 13.573 28.423 -7.270 +CU6 O3 O3 O O -2 23.568 24.335 -18.236 +CU6 O4 O4 O O -2 26.653 26.421 -18.507 +CU6 H1 H1 H H 0 17.434 29.945 -7.264 +CU6 H2 H2 H H 0 18.946 28.295 -6.986 +CU6 H3 H3 H H 0 17.816 27.686 -6.019 +CU6 H4 H4 H H 0 16.796 29.676 -9.399 +CU6 H5 H5 H H 0 18.529 28.149 -9.628 +CU6 H6 H6 H H 0 16.454 26.446 -10.567 +CU6 H7 H7 H H 0 16.927 27.695 -11.407 +CU6 H8 H8 H H 0 19.076 26.714 -11.654 +CU6 H9 H9 H H 0 18.592 25.457 -10.822 +CU6 H10 H10 H H 0 17.041 24.927 -12.541 +CU6 H11 H11 H H 0 17.541 26.173 -13.373 +CU6 H12 H12 H H 0 19.331 24.044 -12.792 +CU6 H13 H13 H H 0 18.372 23.965 -14.048 +CU6 H14 H14 H H 0 21.759 27.160 -14.704 +CU6 H15 H15 H H 0 22.809 26.534 -13.706 +CU6 H16 H16 H H 0 24.451 28.056 -15.424 +CU6 H17 H17 H H 0 25.450 27.625 -16.553 +CU6 H18 H18 H H 0 22.784 28.463 -16.908 +CU6 H19 H19 H H 0 24.081 29.130 -17.509 +CU6 H20 H20 H H 0 25.182 25.982 -20.754 +CU6 H21 H21 H H 0 23.135 25.670 -21.759 +CU6 H22 H22 H H 0 21.462 27.711 -18.735 +CU6 H23 H23 H H 0 24.925 24.779 -14.469 +CU6 H24 H24 H H 0 25.522 26.221 -14.276 +CU6 H25 H25 H H 0 26.112 20.779 -17.017 +CU6 H26 H26 H H 0 26.383 22.368 -15.332 +CU6 H27 H27 H H 0 26.266 23.742 -19.694 +CU6 H28 H28 H H 0 26.054 21.495 -19.238 +CU6 H29 H29 H H 0 27.146 25.801 -15.906 +CU6 H30 H30 H H 0 27.211 24.688 -14.784 +CU6 H31 H31 H H 0 21.228 26.547 -20.740 +CU6 H32 H32 H H 0 22.881 24.692 -15.437 +CU6 H33 H33 H H 0 22.336 25.817 -16.386 +CU6 H34 H34 H H 0 21.341 25.020 -13.114 +CU6 H35 H35 H H 0 14.787 28.266 -9.495 +CU6 H36 H36 H H 0 15.617 29.116 -5.912 loop_ _chem_comp_tree.comp_id @@ -102,179 +102,256 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CU6 O1 n/a C1 START -CU6 C1 O1 N1 . -CU6 N1 C1 C2 . -CU6 H36 N1 . . -CU6 C2 N1 C4 . -CU6 H1 C2 . . -CU6 C4 C2 C5 . -CU6 H4 C4 . . -CU6 N2 C4 H35 . -CU6 H35 N2 . . -CU6 C5 C4 C6 . -CU6 H5 C5 . . -CU6 S1 C5 C3 . -CU6 C3 S1 H2 . -CU6 H3 C3 . . -CU6 H2 C3 . . -CU6 C6 C5 C7 . -CU6 H6 C6 . . -CU6 H7 C6 . . -CU6 C7 C6 C8 . -CU6 H8 C7 . . -CU6 H9 C7 . . -CU6 C8 C7 C9 . -CU6 H10 C8 . . -CU6 H11 C8 . . -CU6 C9 C8 C10 . -CU6 H12 C9 . . -CU6 H13 C9 . . -CU6 C10 C9 N3 . -CU6 O2 C10 . . -CU6 N3 C10 C11 . -CU6 H34 N3 . . -CU6 C11 N3 C12 . -CU6 H14 C11 . . -CU6 H15 C11 . . -CU6 C12 C11 N4 . -CU6 H32 C12 . . -CU6 H33 C12 . . -CU6 N4 C12 CU1 . -CU6 C13 N4 H16 . -CU6 H17 C13 . . -CU6 H16 C13 . . -CU6 C20 N4 H23 . -CU6 H24 C20 . . -CU6 H23 C20 . . -CU6 CU1 N4 N5 . -CU6 O3 CU1 HO3 . -CU6 HO3 O3 . . -CU6 O4 CU1 HO4 . -CU6 HO4 O4 . . -CU6 N6 CU1 C22 . -CU6 C23 N6 C24 . -CU6 H27 C23 . . +CU6 O1 n/a C1 START +CU6 C1 O1 N1 . +CU6 N1 C1 C2 . +CU6 H36 N1 . . +CU6 C2 N1 C4 . +CU6 H1 C2 . . +CU6 C4 C2 C5 . +CU6 H4 C4 . . +CU6 N2 C4 H35 . +CU6 H35 N2 . . +CU6 C5 C4 C6 . +CU6 H5 C5 . . +CU6 S1 C5 C3 . +CU6 C3 S1 H2 . +CU6 H3 C3 . . +CU6 H2 C3 . . +CU6 C6 C5 C7 . +CU6 H6 C6 . . +CU6 H7 C6 . . +CU6 C7 C6 C8 . +CU6 H8 C7 . . +CU6 H9 C7 . . +CU6 C8 C7 C9 . +CU6 H10 C8 . . +CU6 H11 C8 . . +CU6 C9 C8 C10 . +CU6 H12 C9 . . +CU6 H13 C9 . . +CU6 C10 C9 N3 . +CU6 O2 C10 . . +CU6 N3 C10 C11 . +CU6 H34 N3 . . +CU6 C11 N3 C12 . +CU6 H14 C11 . . +CU6 H15 C11 . . +CU6 C12 C11 N4 . +CU6 H32 C12 . . +CU6 H33 C12 . . +CU6 N4 C12 CU1 . +CU6 C13 N4 H16 . +CU6 H17 C13 . . +CU6 H16 C13 . . +CU6 C20 N4 H23 . +CU6 H24 C20 . . +CU6 H23 C20 . . +CU6 CU1 N4 N5 . +CU6 O3 CU1 HO3 . +CU6 HO3 O3 . . +CU6 O4 CU1 HO4 . +CU6 HO4 O4 . . +CU6 N6 CU1 C22 . +CU6 C23 N6 C24 . +CU6 H27 C23 . . CU6 C24 C23 C25 . -CU6 H28 C24 . . +CU6 H28 C24 . . CU6 C25 C24 C26 . -CU6 H25 C25 . . +CU6 H25 C25 . . CU6 C26 C25 H26 . -CU6 H26 C26 . . -CU6 C22 N6 C21 . +CU6 H26 C26 . . +CU6 C22 N6 C21 . CU6 C21 C22 H29 . -CU6 H30 C21 . . -CU6 H29 C21 . . -CU6 N5 CU1 C15 . -CU6 C16 N5 H20 . -CU6 H20 C16 . . -CU6 C15 N5 C19 . +CU6 H30 C21 . . +CU6 H29 C21 . . +CU6 N5 CU1 C15 . +CU6 C16 N5 H20 . +CU6 H20 C16 . . +CU6 C15 N5 C19 . CU6 C14 C15 H18 . -CU6 H19 C14 . . -CU6 H18 C14 . . +CU6 H19 C14 . . +CU6 H18 C14 . . CU6 C19 C15 C18 . -CU6 H22 C19 . . +CU6 H22 C19 . . CU6 C18 C19 C17 . -CU6 H31 C18 . . +CU6 H31 C18 . . CU6 C17 C18 H21 . -CU6 H21 C17 . END -CU6 C1 N2 . ADD -CU6 C2 C3 . ADD -CU6 C13 C14 . ADD -CU6 C16 C17 . ADD -CU6 C20 C21 . ADD -CU6 C22 C26 . ADD +CU6 H21 C17 . END +CU6 C1 N2 . ADD +CU6 C2 C3 . ADD +CU6 C13 C14 . ADD +CU6 C16 C17 . ADD +CU6 C20 C21 . ADD +CU6 C22 C26 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CU6 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +CU6 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +CU6 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +CU6 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +CU6 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +CU6 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +CU6 C7 C(CC[5]HH)(CCHH)(H)2 +CU6 C8 C(CCHH)2(H)2 +CU6 C9 C(CCHH)(CNO)(H)2 +CU6 C11 C(CHHN)(NCH)(H)2 +CU6 C13 C(CC[6a]HH)(NCC)(H)2 +CU6 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +CU6 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +CU6 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +CU6 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +CU6 C20 C(CC[6a]HH)(NCC)(H)2 +CU6 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +CU6 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +CU6 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +CU6 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +CU6 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +CU6 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +CU6 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +CU6 N4 N(CCHH)3 +CU6 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +CU6 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +CU6 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +CU6 C12 C(CHHN)(NCC)(H)2 +CU6 N3 N(CCHH)(CCO)(H) +CU6 C10 C(CCHH)(NCH)(O) +CU6 O2 O(CCN) +CU6 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +CU6 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +CU6 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +CU6 O1 O(C[5]N[5]2) +CU6 O3 O +CU6 O4 O +CU6 H1 H(C[5,5]C[5,5]C[5]N[5]) +CU6 H2 H(C[5]C[5,5]S[5]H) +CU6 H3 H(C[5]C[5,5]S[5]H) +CU6 H4 H(C[5,5]C[5,5]C[5]N[5]) +CU6 H5 H(C[5]C[5,5]S[5]C) +CU6 H6 H(CC[5]CH) +CU6 H7 H(CC[5]CH) +CU6 H8 H(CCCH) +CU6 H9 H(CCCH) +CU6 H10 H(CCCH) +CU6 H11 H(CCCH) +CU6 H12 H(CCCH) +CU6 H13 H(CCCH) +CU6 H14 H(CCHN) +CU6 H15 H(CCHN) +CU6 H16 H(CCHN) +CU6 H17 H(CCHN) +CU6 H18 H(CC[6a]CH) +CU6 H19 H(CC[6a]CH) +CU6 H20 H(C[6a]C[6a]N[6a]) +CU6 H21 H(C[6a]C[6a]2) +CU6 H22 H(C[6a]C[6a]2) +CU6 H23 H(CCHN) +CU6 H24 H(CCHN) +CU6 H25 H(C[6a]C[6a]2) +CU6 H26 H(C[6a]C[6a]2) +CU6 H27 H(C[6a]C[6a]N[6a]) +CU6 H28 H(C[6a]C[6a]2) +CU6 H29 H(CC[6a]CH) +CU6 H30 H(CC[6a]CH) +CU6 H31 H(C[6a]C[6a]2) +CU6 H32 H(CCHN) +CU6 H33 H(CCHN) +CU6 H34 H(NCC) +CU6 H35 H(N[5]C[5,5]C[5]) +CU6 H36 H(N[5]C[5,5]C[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CU6 C17 C18 double 1.390 0.020 1.390 0.020 -CU6 C16 C17 single 1.390 0.020 1.390 0.020 -CU6 C18 C19 single 1.390 0.020 1.390 0.020 -CU6 C16 N5 double 1.337 0.020 1.337 0.020 -CU6 C19 C15 double 1.390 0.020 1.390 0.020 -CU6 C15 N5 single 1.410 0.020 1.410 0.020 -CU6 N5 CU1 single 2.075 0.020 2.075 0.020 -CU6 C24 C23 double 1.390 0.020 1.390 0.020 -CU6 C23 N6 single 1.337 0.020 1.337 0.020 -CU6 C14 C15 single 1.511 0.020 1.511 0.020 -CU6 N6 CU1 single 2.075 0.020 2.075 0.020 -CU6 CU1 N4 single 2.085 0.020 2.085 0.020 -CU6 C25 C24 single 1.390 0.020 1.390 0.020 -CU6 C22 N6 double 1.337 0.020 1.337 0.020 -CU6 C13 C14 single 1.524 0.020 1.524 0.020 -CU6 C26 C25 double 1.390 0.020 1.390 0.020 -CU6 C22 C26 single 1.390 0.020 1.390 0.020 -CU6 C21 C22 single 1.511 0.020 1.511 0.020 -CU6 N4 C12 single 1.469 0.020 1.469 0.020 -CU6 C13 N4 single 1.469 0.020 1.469 0.020 -CU6 C20 N4 single 1.469 0.020 1.469 0.020 -CU6 C12 C11 single 1.524 0.020 1.524 0.020 -CU6 C20 C21 single 1.524 0.020 1.524 0.020 -CU6 O2 C10 double 1.220 0.020 1.220 0.020 -CU6 N3 C10 single 1.330 0.020 1.330 0.020 -CU6 C10 C9 single 1.510 0.020 1.510 0.020 -CU6 C11 N3 single 1.450 0.020 1.450 0.020 -CU6 C9 C8 single 1.524 0.020 1.524 0.020 -CU6 C8 C7 single 1.524 0.020 1.524 0.020 -CU6 C7 C6 single 1.524 0.020 1.524 0.020 -CU6 C6 C5 single 1.524 0.020 1.524 0.020 -CU6 C5 C4 single 1.524 0.020 1.524 0.020 -CU6 S1 C5 single 1.765 0.020 1.765 0.020 -CU6 N2 C4 single 1.450 0.020 1.450 0.020 -CU6 C1 N2 single 1.330 0.020 1.330 0.020 -CU6 C4 C2 single 1.524 0.020 1.524 0.020 -CU6 C3 S1 single 1.762 0.020 1.762 0.020 -CU6 C1 O1 double 1.220 0.020 1.220 0.020 -CU6 N1 C1 single 1.330 0.020 1.330 0.020 -CU6 C2 C3 single 1.524 0.020 1.524 0.020 -CU6 C2 N1 single 1.450 0.020 1.450 0.020 -CU6 O4 CU1 single 2.109 0.020 2.109 0.020 -CU6 O3 CU1 single 2.109 0.020 2.109 0.020 -CU6 H1 C2 single 1.089 0.010 0.989 0.005 -CU6 H2 C3 single 1.089 0.010 0.989 0.005 -CU6 H3 C3 single 1.089 0.010 0.989 0.005 -CU6 H4 C4 single 1.089 0.010 0.989 0.005 -CU6 H5 C5 single 1.089 0.010 0.989 0.005 -CU6 H6 C6 single 1.089 0.010 0.989 0.005 -CU6 H7 C6 single 1.089 0.010 0.989 0.005 -CU6 H8 C7 single 1.089 0.010 0.989 0.005 -CU6 H9 C7 single 1.089 0.010 0.989 0.005 -CU6 H10 C8 single 1.089 0.010 0.989 0.005 -CU6 H11 C8 single 1.089 0.010 0.989 0.005 -CU6 H12 C9 single 1.089 0.010 0.989 0.005 -CU6 H13 C9 single 1.089 0.010 0.989 0.005 -CU6 H14 C11 single 1.089 0.010 0.989 0.005 -CU6 H15 C11 single 1.089 0.010 0.989 0.005 -CU6 H16 C13 single 1.089 0.010 0.989 0.005 -CU6 H17 C13 single 1.089 0.010 0.989 0.005 -CU6 H18 C14 single 1.089 0.010 0.989 0.005 -CU6 H19 C14 single 1.089 0.010 0.989 0.005 -CU6 H20 C16 single 1.082 0.013 0.975 0.010 -CU6 H21 C17 single 1.082 0.013 0.975 0.010 -CU6 H22 C19 single 1.082 0.013 0.975 0.010 -CU6 H23 C20 single 1.089 0.010 0.989 0.005 -CU6 H24 C20 single 1.089 0.010 0.989 0.005 -CU6 H25 C25 single 1.082 0.013 0.975 0.010 -CU6 H26 C26 single 1.082 0.013 0.975 0.010 -CU6 H27 C23 single 1.082 0.013 0.975 0.010 -CU6 H28 C24 single 1.082 0.013 0.975 0.010 -CU6 H29 C21 single 1.089 0.010 0.989 0.005 -CU6 H30 C21 single 1.089 0.010 0.989 0.005 -CU6 H31 C18 single 1.082 0.013 0.975 0.010 -CU6 H32 C12 single 1.089 0.010 0.989 0.005 -CU6 H33 C12 single 1.089 0.010 0.989 0.005 -CU6 H34 N3 single 1.016 0.010 0.899 0.007 -CU6 H35 N2 single 1.016 0.010 0.899 0.007 -CU6 H36 N1 single 1.016 0.010 0.899 0.007 -CU6 HO3 O3 single 0.970 0.012 0.839 0.014 -CU6 HO4 O4 single 0.970 0.012 0.839 0.014 +CU6 N5 CU1 SING n 1.97 0.03 1.97 0.03 +CU6 CU1 N6 SING n 1.96 0.03 1.96 0.03 +CU6 CU1 N4 SING n 1.96 0.03 1.96 0.03 +CU6 CU1 O4 SING n 2.0 0.01 2.0 0.01 +CU6 CU1 O3 SING n 2.0 0.01 2.0 0.01 +CU6 C17 C18 SINGLE y 1.373 0.0137 1.373 0.0137 +CU6 C16 C17 DOUBLE y 1.373 0.0197 1.373 0.0197 +CU6 C19 C18 DOUBLE y 1.381 0.0133 1.381 0.0133 +CU6 C16 N5 SINGLE y 1.342 0.0111 1.342 0.0111 +CU6 C19 C15 SINGLE y 1.394 0.0100 1.394 0.0100 +CU6 N5 C15 DOUBLE y 1.347 0.0100 1.347 0.0100 +CU6 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +CU6 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +CU6 C14 C15 SINGLE n 1.503 0.0100 1.503 0.0100 +CU6 C25 C24 DOUBLE y 1.373 0.0137 1.373 0.0137 +CU6 C22 N6 SINGLE y 1.347 0.0100 1.347 0.0100 +CU6 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +CU6 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +CU6 C22 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 +CU6 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +CU6 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +CU6 C13 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +CU6 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +CU6 C11 C12 SINGLE n 1.519 0.0138 1.519 0.0138 +CU6 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +CU6 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +CU6 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +CU6 C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +CU6 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +CU6 C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +CU6 C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +CU6 C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +CU6 C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +CU6 C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +CU6 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +CU6 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +CU6 C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +CU6 C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +CU6 C3 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +CU6 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +CU6 C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +CU6 C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +CU6 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +CU6 C2 H1 SINGLE n 1.092 0.0100 0.987 0.0184 +CU6 C3 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +CU6 C3 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +CU6 C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +CU6 C5 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +CU6 C6 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +CU6 C6 H7 SINGLE n 1.092 0.0100 0.980 0.0163 +CU6 C7 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +CU6 C7 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +CU6 C8 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +CU6 C8 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +CU6 C9 H12 SINGLE n 1.092 0.0100 0.981 0.0172 +CU6 C9 H13 SINGLE n 1.092 0.0100 0.981 0.0172 +CU6 C11 H14 SINGLE n 1.092 0.0100 0.979 0.0175 +CU6 C11 H15 SINGLE n 1.092 0.0100 0.979 0.0175 +CU6 C13 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C13 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C14 H18 SINGLE n 1.092 0.0100 0.979 0.0139 +CU6 C14 H19 SINGLE n 1.092 0.0100 0.979 0.0139 +CU6 C16 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +CU6 C17 H21 SINGLE n 1.085 0.0150 0.943 0.0187 +CU6 C19 H22 SINGLE n 1.085 0.0150 0.931 0.0200 +CU6 C20 H23 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C20 H24 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C25 H25 SINGLE n 1.085 0.0150 0.944 0.0160 +CU6 C26 H26 SINGLE n 1.085 0.0150 0.931 0.0200 +CU6 C23 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +CU6 C24 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +CU6 C21 H29 SINGLE n 1.092 0.0100 0.979 0.0139 +CU6 C21 H30 SINGLE n 1.092 0.0100 0.979 0.0139 +CU6 C18 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +CU6 C12 H32 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 C12 H33 SINGLE n 1.092 0.0100 0.981 0.0155 +CU6 N3 H34 SINGLE n 1.013 0.0120 0.874 0.0200 +CU6 N2 H35 SINGLE n 1.013 0.0120 0.863 0.0172 +CU6 N1 H36 SINGLE n 1.013 0.0120 0.863 0.0172 loop_ _chem_comp_angle.comp_id @@ -283,160 +360,144 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CU6 O1 C1 N1 123.000 3.000 -CU6 O1 C1 N2 123.000 3.000 -CU6 N1 C1 N2 120.000 3.000 -CU6 C1 N1 H36 120.000 3.000 -CU6 C1 N1 C2 121.500 3.000 -CU6 H36 N1 C2 118.500 3.000 -CU6 N1 C2 H1 108.550 3.000 -CU6 N1 C2 C4 110.000 3.000 -CU6 N1 C2 C3 110.000 3.000 -CU6 H1 C2 C4 108.340 3.000 -CU6 H1 C2 C3 108.340 3.000 -CU6 C4 C2 C3 111.000 3.000 -CU6 C2 C4 H4 108.340 3.000 -CU6 C2 C4 N2 110.000 3.000 -CU6 C2 C4 C5 111.000 3.000 -CU6 H4 C4 N2 108.550 3.000 -CU6 H4 C4 C5 108.340 3.000 -CU6 N2 C4 C5 110.000 3.000 -CU6 C4 N2 H35 118.500 3.000 -CU6 C4 N2 C1 121.500 3.000 -CU6 H35 N2 C1 120.000 3.000 -CU6 C4 C5 H5 108.340 3.000 -CU6 C4 C5 S1 109.500 3.000 -CU6 C4 C5 C6 111.000 3.000 -CU6 H5 C5 S1 109.500 3.000 -CU6 H5 C5 C6 108.340 3.000 -CU6 S1 C5 C6 109.500 3.000 -CU6 C5 S1 C3 87.002 3.000 -CU6 S1 C3 H3 109.500 3.000 -CU6 S1 C3 H2 109.500 3.000 -CU6 S1 C3 C2 109.500 3.000 -CU6 H3 C3 H2 107.900 3.000 -CU6 H3 C3 C2 109.470 3.000 -CU6 H2 C3 C2 109.470 3.000 -CU6 C5 C6 H6 109.470 3.000 -CU6 C5 C6 H7 109.470 3.000 -CU6 C5 C6 C7 111.000 3.000 -CU6 H6 C6 H7 107.900 3.000 -CU6 H6 C6 C7 109.470 3.000 -CU6 H7 C6 C7 109.470 3.000 -CU6 C6 C7 H8 109.470 3.000 -CU6 C6 C7 H9 109.470 3.000 -CU6 C6 C7 C8 111.000 3.000 -CU6 H8 C7 H9 107.900 3.000 -CU6 H8 C7 C8 109.470 3.000 -CU6 H9 C7 C8 109.470 3.000 -CU6 C7 C8 H10 109.470 3.000 -CU6 C7 C8 H11 109.470 3.000 -CU6 C7 C8 C9 111.000 3.000 -CU6 H10 C8 H11 107.900 3.000 -CU6 H10 C8 C9 109.470 3.000 -CU6 H11 C8 C9 109.470 3.000 -CU6 C8 C9 H12 109.470 3.000 -CU6 C8 C9 H13 109.470 3.000 -CU6 C8 C9 C10 109.470 3.000 -CU6 H12 C9 H13 107.900 3.000 -CU6 H12 C9 C10 109.470 3.000 -CU6 H13 C9 C10 109.470 3.000 -CU6 C9 C10 O2 120.500 3.000 -CU6 C9 C10 N3 116.500 3.000 -CU6 O2 C10 N3 123.000 3.000 -CU6 C10 N3 H34 120.000 3.000 -CU6 C10 N3 C11 121.500 3.000 -CU6 H34 N3 C11 118.500 3.000 -CU6 N3 C11 H14 109.470 3.000 -CU6 N3 C11 H15 109.470 3.000 -CU6 N3 C11 C12 112.000 3.000 -CU6 H14 C11 H15 107.900 3.000 -CU6 H14 C11 C12 109.470 3.000 -CU6 H15 C11 C12 109.470 3.000 -CU6 C11 C12 H32 109.470 3.000 -CU6 C11 C12 H33 109.470 3.000 -CU6 C11 C12 N4 109.470 3.000 -CU6 H32 C12 H33 107.900 3.000 -CU6 H32 C12 N4 109.470 3.000 -CU6 H33 C12 N4 109.470 3.000 -CU6 C12 N4 C13 109.470 3.000 -CU6 C12 N4 C20 109.470 3.000 -CU6 C12 N4 CU1 109.500 3.000 -CU6 C13 N4 C20 109.470 3.000 -CU6 C13 N4 CU1 109.500 3.000 -CU6 C20 N4 CU1 109.500 3.000 -CU6 N4 C13 H17 109.470 3.000 -CU6 N4 C13 H16 109.470 3.000 -CU6 N4 C13 C14 109.470 3.000 -CU6 H17 C13 H16 107.900 3.000 -CU6 H17 C13 C14 109.470 3.000 -CU6 H16 C13 C14 109.470 3.000 -CU6 N4 C20 H24 109.470 3.000 -CU6 N4 C20 H23 109.470 3.000 -CU6 N4 C20 C21 109.470 3.000 -CU6 H24 C20 H23 107.900 3.000 -CU6 H24 C20 C21 109.470 3.000 -CU6 H23 C20 C21 109.470 3.000 -CU6 N4 CU1 O3 90.000 3.000 -CU6 N4 CU1 O4 90.000 3.000 -CU6 N4 CU1 N6 90.000 3.000 -CU6 N4 CU1 N5 90.000 3.000 -CU6 O3 CU1 O4 90.000 3.000 -CU6 O3 CU1 N6 90.000 3.000 -CU6 O4 CU1 N6 90.000 3.000 -CU6 O3 CU1 N5 90.000 3.000 -CU6 O4 CU1 N5 90.000 3.000 -CU6 N6 CU1 N5 180.000 3.000 -CU6 CU1 O3 HO3 120.000 3.000 -CU6 CU1 O4 HO4 120.000 3.000 -CU6 CU1 N6 C23 120.000 3.000 -CU6 CU1 N6 C22 120.000 3.000 -CU6 C23 N6 C22 120.000 3.000 -CU6 N6 C23 H27 120.000 3.000 -CU6 N6 C23 C24 120.000 3.000 -CU6 H27 C23 C24 120.000 3.000 -CU6 C23 C24 H28 120.000 3.000 -CU6 C23 C24 C25 120.000 3.000 -CU6 H28 C24 C25 120.000 3.000 -CU6 C24 C25 H25 120.000 3.000 -CU6 C24 C25 C26 120.000 3.000 -CU6 H25 C25 C26 120.000 3.000 -CU6 C25 C26 H26 120.000 3.000 -CU6 C25 C26 C22 120.000 3.000 -CU6 H26 C26 C22 120.000 3.000 -CU6 N6 C22 C21 120.000 3.000 -CU6 N6 C22 C26 120.000 3.000 -CU6 C21 C22 C26 120.000 3.000 -CU6 C22 C21 H30 109.470 3.000 -CU6 C22 C21 H29 109.470 3.000 -CU6 C22 C21 C20 109.470 3.000 -CU6 H30 C21 H29 107.900 3.000 -CU6 H30 C21 C20 109.470 3.000 -CU6 H29 C21 C20 109.470 3.000 -CU6 CU1 N5 C16 120.000 3.000 -CU6 CU1 N5 C15 120.000 3.000 -CU6 C16 N5 C15 120.000 3.000 -CU6 N5 C16 H20 120.000 3.000 -CU6 N5 C16 C17 120.000 3.000 -CU6 H20 C16 C17 120.000 3.000 -CU6 N5 C15 C14 120.000 3.000 -CU6 N5 C15 C19 120.000 3.000 -CU6 C14 C15 C19 120.000 3.000 -CU6 C15 C14 H19 109.470 3.000 -CU6 C15 C14 H18 109.470 3.000 -CU6 C15 C14 C13 109.470 3.000 -CU6 H19 C14 H18 107.900 3.000 -CU6 H19 C14 C13 109.470 3.000 -CU6 H18 C14 C13 109.470 3.000 -CU6 C15 C19 H22 120.000 3.000 -CU6 C15 C19 C18 120.000 3.000 -CU6 H22 C19 C18 120.000 3.000 -CU6 C19 C18 H31 120.000 3.000 -CU6 C19 C18 C17 120.000 3.000 -CU6 H31 C18 C17 120.000 3.000 -CU6 C18 C17 H21 120.000 3.000 -CU6 C18 C17 C16 120.000 3.000 -CU6 H21 C17 C16 120.000 3.000 +CU6 N2 C1 O1 125.896 1.55 +CU6 N2 C1 N1 108.208 1.50 +CU6 O1 C1 N1 125.896 1.55 +CU6 C4 C2 C3 108.476 3.00 +CU6 C4 C2 N1 102.833 1.50 +CU6 C4 C2 H1 110.728 1.50 +CU6 C3 C2 N1 114.000 3.00 +CU6 C3 C2 H1 110.608 1.50 +CU6 N1 C2 H1 110.185 1.50 +CU6 S1 C3 C2 106.405 3.00 +CU6 S1 C3 H2 110.460 1.50 +CU6 S1 C3 H3 110.460 1.50 +CU6 C2 C3 H2 110.391 1.50 +CU6 C2 C3 H3 110.391 1.50 +CU6 H2 C3 H3 108.555 1.50 +CU6 C5 C4 N2 114.000 3.00 +CU6 C5 C4 C2 108.461 1.50 +CU6 C5 C4 H4 110.742 1.50 +CU6 N2 C4 C2 102.833 1.50 +CU6 N2 C4 H4 110.185 1.50 +CU6 C2 C4 H4 110.728 1.50 +CU6 C6 C5 C4 115.638 3.00 +CU6 C6 C5 S1 112.468 3.00 +CU6 C6 C5 H5 107.958 1.50 +CU6 C4 C5 S1 104.439 3.00 +CU6 C4 C5 H5 108.008 1.50 +CU6 S1 C5 H5 107.905 1.50 +CU6 C7 C6 C5 114.367 3.00 +CU6 C7 C6 H6 108.645 1.50 +CU6 C7 C6 H7 108.645 1.50 +CU6 C5 C6 H6 108.636 1.50 +CU6 C5 C6 H7 108.636 1.50 +CU6 H6 C6 H7 107.591 1.50 +CU6 C8 C7 C6 112.579 3.00 +CU6 C8 C7 H8 108.661 1.50 +CU6 C8 C7 H9 108.661 1.50 +CU6 C6 C7 H8 109.093 1.50 +CU6 C6 C7 H9 109.093 1.50 +CU6 H8 C7 H9 107.572 1.94 +CU6 C9 C8 C7 113.986 3.00 +CU6 C9 C8 H10 108.843 1.50 +CU6 C9 C8 H11 108.843 1.50 +CU6 C7 C8 H10 108.606 1.80 +CU6 C7 C8 H11 108.606 1.80 +CU6 H10 C8 H11 107.566 1.82 +CU6 C10 C9 C8 112.779 1.69 +CU6 C10 C9 H12 108.933 1.50 +CU6 C10 C9 H13 108.933 1.50 +CU6 C8 C9 H12 108.951 1.50 +CU6 C8 C9 H13 108.951 1.50 +CU6 H12 C9 H13 107.827 1.56 +CU6 C12 C11 N3 110.875 3.00 +CU6 C12 C11 H14 109.465 1.50 +CU6 C12 C11 H15 109.465 1.50 +CU6 N3 C11 H14 109.159 1.50 +CU6 N3 C11 H15 109.159 1.50 +CU6 H14 C11 H15 107.969 1.50 +CU6 C14 C13 N4 114.325 3.00 +CU6 C14 C13 H16 108.636 1.50 +CU6 C14 C13 H17 108.636 1.50 +CU6 N4 C13 H16 108.350 1.50 +CU6 N4 C13 H17 108.350 1.50 +CU6 H16 C13 H17 107.729 1.50 +CU6 C15 C14 C13 111.100 1.50 +CU6 C15 C14 H18 109.126 1.50 +CU6 C15 C14 H19 109.126 1.50 +CU6 C13 C14 H18 109.564 1.50 +CU6 C13 C14 H19 109.564 1.50 +CU6 H18 C14 H19 107.895 1.50 +CU6 C17 C16 N5 123.607 1.50 +CU6 C17 C16 H20 118.470 1.50 +CU6 N5 C16 H20 117.931 1.50 +CU6 C18 C17 C16 118.416 1.50 +CU6 C18 C17 H21 120.859 1.50 +CU6 C16 C17 H21 120.724 1.50 +CU6 C18 C19 C15 119.320 1.50 +CU6 C18 C19 H22 120.564 1.50 +CU6 C15 C19 H22 120.117 1.50 +CU6 N4 C20 C21 114.325 3.00 +CU6 N4 C20 H23 108.350 1.50 +CU6 N4 C20 H24 108.350 1.50 +CU6 C21 C20 H23 108.636 1.50 +CU6 C21 C20 H24 108.636 1.50 +CU6 H23 C20 H24 107.729 1.50 +CU6 N6 C22 C26 121.656 1.50 +CU6 N6 C22 C21 116.715 1.50 +CU6 C26 C22 C21 121.629 1.89 +CU6 C24 C25 C26 119.034 1.50 +CU6 C24 C25 H25 120.498 1.50 +CU6 C26 C25 H25 120.467 1.50 +CU6 C25 C26 C22 119.320 1.50 +CU6 C25 C26 H26 120.564 1.50 +CU6 C22 C26 H26 120.117 1.50 +CU6 C23 N6 C22 117.958 1.50 +CU6 C24 C23 N6 123.607 1.50 +CU6 C24 C23 H27 118.470 1.50 +CU6 N6 C23 H27 117.931 1.50 +CU6 C23 C24 C25 118.416 1.50 +CU6 C23 C24 H28 120.724 1.50 +CU6 C25 C24 H28 120.859 1.50 +CU6 C22 C21 C20 111.100 1.50 +CU6 C22 C21 H29 109.126 1.50 +CU6 C22 C21 H30 109.126 1.50 +CU6 C20 C21 H29 109.564 1.50 +CU6 C20 C21 H30 109.564 1.50 +CU6 H29 C21 H30 107.895 1.50 +CU6 C12 N4 C13 112.624 3.00 +CU6 C12 N4 C20 112.624 3.00 +CU6 C13 N4 C20 112.624 3.00 +CU6 C16 N5 C15 117.958 1.50 +CU6 C17 C18 C19 119.034 1.50 +CU6 C17 C18 H31 120.498 1.50 +CU6 C19 C18 H31 120.467 1.50 +CU6 C19 C15 N5 121.656 1.50 +CU6 C19 C15 C14 121.629 1.89 +CU6 N5 C15 C14 116.715 1.50 +CU6 N4 C12 C11 112.766 3.00 +CU6 N4 C12 H32 109.141 1.50 +CU6 N4 C12 H33 109.141 1.50 +CU6 C11 C12 H32 108.988 1.50 +CU6 C11 C12 H33 108.988 1.50 +CU6 H32 C12 H33 107.919 1.50 +CU6 C10 N3 C11 123.124 2.41 +CU6 C10 N3 H34 117.928 3.00 +CU6 C11 N3 H34 118.948 2.54 +CU6 O2 C10 N3 121.672 1.50 +CU6 O2 C10 C9 121.605 1.50 +CU6 N3 C10 C9 116.724 2.00 +CU6 C4 N2 C1 113.758 1.58 +CU6 C4 N2 H35 124.258 3.00 +CU6 C1 N2 H35 121.984 3.00 +CU6 C5 S1 C3 89.912 3.00 +CU6 C1 N1 C2 113.758 1.58 +CU6 C1 N1 H36 121.984 3.00 +CU6 C2 N1 H36 124.258 3.00 +CU6 N6 CU1 N4 109.602 10.832 +CU6 N6 CU1 N5 109.602 10.832 +CU6 N4 CU1 N5 109.602 10.832 loop_ _chem_comp_tor.comp_id @@ -448,47 +509,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CU6 var_1 O1 C1 N2 C4 180.000 20.000 2 -CU6 var_2 O1 C1 N1 C2 180.000 20.000 2 -CU6 var_3 C1 N1 C2 C4 0.000 20.000 3 -CU6 var_4 N1 C2 C3 S1 180.000 20.000 3 -CU6 var_5 N1 C2 C4 C5 180.000 20.000 3 -CU6 var_6 C2 C4 N2 C1 0.000 20.000 3 -CU6 var_7 C2 C4 C5 C6 180.000 20.000 3 -CU6 var_8 C4 C5 S1 C3 -47.967 20.000 3 -CU6 var_9 C5 S1 C3 C2 42.515 20.000 3 -CU6 var_10 C4 C5 C6 C7 180.000 20.000 3 -CU6 var_11 C5 C6 C7 C8 180.000 20.000 3 -CU6 var_12 C6 C7 C8 C9 180.000 20.000 3 -CU6 var_13 C7 C8 C9 C10 180.000 20.000 3 -CU6 var_14 C8 C9 C10 N3 180.000 20.000 3 -CU6 var_15 C9 C10 N3 C11 180.000 20.000 2 -CU6 var_16 C10 N3 C11 C12 0.000 20.000 3 -CU6 var_17 N3 C11 C12 N4 180.000 20.000 3 -CU6 var_18 C11 C12 N4 CU1 -177.559 20.000 3 -CU6 var_19 C12 N4 C13 C14 -52.057 20.000 3 -CU6 var_20 N4 C13 C14 C15 180.000 20.000 3 -CU6 var_21 C12 N4 C20 C21 154.542 20.000 3 -CU6 var_22 N4 C20 C21 C22 180.000 20.000 3 -CU6 var_23 C12 N4 CU1 N5 68.541 20.000 3 -CU6 var_24 N4 CU1 O3 HO3 180.000 20.000 3 -CU6 var_25 N4 CU1 O4 HO4 180.000 20.000 3 -CU6 var_26 N4 CU1 N6 C22 -32.014 20.000 3 -CU6 CONST_1 CU1 N6 C23 C24 0.000 0.000 0 -CU6 CONST_2 N6 C23 C24 C25 0.000 0.000 0 -CU6 CONST_3 C23 C24 C25 C26 0.000 0.000 0 -CU6 CONST_4 C24 C25 C26 C22 0.000 0.000 0 -CU6 CONST_5 CU1 N6 C22 C21 0.000 0.000 0 -CU6 CONST_6 N6 C22 C26 C25 0.000 0.000 0 -CU6 var_27 N6 C22 C21 C20 0.000 20.000 2 -CU6 var_28 N4 CU1 N5 C15 23.230 20.000 3 -CU6 CONST_7 CU1 N5 C16 C17 0.000 0.000 0 -CU6 CONST_8 N5 C16 C17 C18 0.000 0.000 0 -CU6 CONST_9 CU1 N5 C15 C19 0.000 0.000 0 -CU6 var_29 N5 C15 C14 C13 0.000 20.000 2 -CU6 CONST_10 N5 C15 C19 C18 0.000 0.000 0 -CU6 CONST_11 C15 C19 C18 C17 0.000 0.000 0 -CU6 CONST_12 C19 C18 C17 C16 0.000 0.000 0 +CU6 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 +CU6 sp2_sp2_22 O1 C1 N2 H35 0.000 5.0 1 +CU6 sp2_sp2_49 N2 C1 N1 C2 0.000 5.0 1 +CU6 sp2_sp2_52 O1 C1 N1 H36 0.000 5.0 1 +CU6 sp3_sp3_25 N4 C13 C14 C15 180.000 10.0 3 +CU6 sp3_sp3_40 C14 C13 N4 C12 180.000 10.0 3 +CU6 sp2_sp3_14 C19 C15 C14 C13 -90.000 20.0 6 +CU6 const_sp2_sp2_1 N5 C16 C17 C18 0.000 0.0 1 +CU6 const_sp2_sp2_4 H20 C16 C17 H21 0.000 0.0 1 +CU6 const_39 C17 C16 N5 C15 0.000 0.0 1 +CU6 const_sp2_sp2_5 C16 C17 C18 C19 0.000 0.0 1 +CU6 const_sp2_sp2_8 H21 C17 C18 H31 0.000 0.0 1 +CU6 const_sp2_sp2_9 C17 C18 C19 C15 0.000 0.0 1 +CU6 const_12 H31 C18 C19 H22 0.000 0.0 1 +CU6 const_13 N5 C15 C19 C18 0.000 0.0 1 +CU6 const_16 C14 C15 C19 H22 0.000 0.0 1 +CU6 sp3_sp3_61 N4 C20 C21 C22 180.000 10.0 3 +CU6 sp3_sp3_47 C21 C20 N4 C12 -60.000 10.0 3 +CU6 const_41 N6 C22 C26 C25 0.000 0.0 1 +CU6 const_44 C21 C22 C26 H26 0.000 0.0 1 +CU6 const_23 C26 C22 N6 C23 0.000 0.0 1 +CU6 sp2_sp3_20 N6 C22 C21 C20 -90.000 20.0 6 +CU6 const_35 C24 C25 C26 C22 0.000 0.0 1 +CU6 const_38 H25 C25 C26 H26 0.000 0.0 1 +CU6 const_31 C23 C24 C25 C26 0.000 0.0 1 +CU6 const_34 H28 C24 C25 H25 0.000 0.0 1 +CU6 const_25 C24 C23 N6 C22 0.000 0.0 1 +CU6 sp3_sp3_106 C4 C2 C3 S1 180.000 10.0 3 +CU6 sp3_sp3_1 C3 C2 C4 C5 60.000 10.0 3 +CU6 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +CU6 const_27 N6 C23 C24 C25 0.000 0.0 1 +CU6 const_30 H27 C23 C24 H28 0.000 0.0 1 +CU6 sp3_sp3_35 C11 C12 N4 C13 -60.000 10.0 3 +CU6 const_17 C19 C15 N5 C16 0.000 0.0 1 +CU6 sp2_sp2_45 C9 C10 N3 C11 180.000 5.0 2 +CU6 sp2_sp2_48 O2 C10 N3 H34 180.000 5.0 2 +CU6 sp3_sp3_22 C2 C3 S1 C5 -60.000 10.0 3 +CU6 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 +CU6 sp3_sp3_14 N2 C4 C5 C6 -60.000 10.0 3 +CU6 sp3_sp3_20 C6 C5 S1 C3 -60.000 10.0 3 +CU6 sp3_sp3_97 C4 C5 C6 C7 180.000 10.0 3 +CU6 sp3_sp3_88 C5 C6 C7 C8 180.000 10.0 3 +CU6 sp3_sp3_79 C6 C7 C8 C9 180.000 10.0 3 +CU6 sp3_sp3_70 C7 C8 C9 C10 180.000 10.0 3 +CU6 sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 +CU6 sp3_sp3_52 N3 C11 C12 N4 180.000 10.0 3 +CU6 sp2_sp3_32 C10 N3 C11 C12 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -498,60 +565,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CU6 chir_01 C2 C3 C4 N1 negativ -CU6 chir_02 C4 C2 C5 N2 negativ -CU6 chir_03 C5 C4 C6 S1 positiv -CU6 chir_04 N4 C13 C20 CU1 positiv +CU6 chir_1 C2 N1 C3 C4 negative +CU6 chir_2 C4 N2 C5 C2 positive +CU6 chir_3 C5 S1 C4 C6 positive +CU6 chir_4 N4 C12 C13 C20 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CU6 plan-1 C1 0.020 -CU6 plan-1 N2 0.020 -CU6 plan-1 N1 0.020 -CU6 plan-1 O1 0.020 -CU6 plan-1 H35 0.020 -CU6 plan-1 H36 0.020 -CU6 plan-2 C16 0.020 -CU6 plan-2 C17 0.020 -CU6 plan-2 N5 0.020 -CU6 plan-2 H20 0.020 -CU6 plan-2 C19 0.020 -CU6 plan-2 C18 0.020 -CU6 plan-2 C15 0.020 -CU6 plan-2 H21 0.020 -CU6 plan-2 H22 0.020 -CU6 plan-2 CU1 0.020 -CU6 plan-2 H31 0.020 -CU6 plan-2 C14 0.020 -CU6 plan-3 C22 0.020 -CU6 plan-3 C26 0.020 -CU6 plan-3 N6 0.020 -CU6 plan-3 C21 0.020 -CU6 plan-3 C25 0.020 -CU6 plan-3 C23 0.020 -CU6 plan-3 C24 0.020 -CU6 plan-3 H25 0.020 -CU6 plan-3 H26 0.020 -CU6 plan-3 CU1 0.020 -CU6 plan-3 H27 0.020 -CU6 plan-3 H28 0.020 -CU6 plan-4 N3 0.020 -CU6 plan-4 C11 0.020 +CU6 plan-1 C14 0.020 +CU6 plan-1 C15 0.020 +CU6 plan-1 C16 0.020 +CU6 plan-1 C17 0.020 +CU6 plan-1 C18 0.020 +CU6 plan-1 C19 0.020 +CU6 plan-1 H20 0.020 +CU6 plan-1 H21 0.020 +CU6 plan-1 H22 0.020 +CU6 plan-1 H31 0.020 +CU6 plan-1 N5 0.020 +CU6 plan-2 C21 0.020 +CU6 plan-2 C22 0.020 +CU6 plan-2 C23 0.020 +CU6 plan-2 C24 0.020 +CU6 plan-2 C25 0.020 +CU6 plan-2 C26 0.020 +CU6 plan-2 H25 0.020 +CU6 plan-2 H26 0.020 +CU6 plan-2 H27 0.020 +CU6 plan-2 H28 0.020 +CU6 plan-2 N6 0.020 +CU6 plan-3 C1 0.020 +CU6 plan-3 N1 0.020 +CU6 plan-3 N2 0.020 +CU6 plan-3 O1 0.020 CU6 plan-4 C10 0.020 +CU6 plan-4 C11 0.020 CU6 plan-4 H34 0.020 +CU6 plan-4 N3 0.020 CU6 plan-5 C10 0.020 -CU6 plan-5 C9 0.020 -CU6 plan-5 N3 0.020 -CU6 plan-5 O2 0.020 -CU6 plan-5 H34 0.020 -CU6 plan-6 N2 0.020 -CU6 plan-6 C1 0.020 -CU6 plan-6 C4 0.020 +CU6 plan-5 C9 0.020 +CU6 plan-5 N3 0.020 +CU6 plan-5 O2 0.020 +CU6 plan-6 C1 0.020 +CU6 plan-6 C4 0.020 CU6 plan-6 H35 0.020 -CU6 plan-7 N1 0.020 -CU6 plan-7 C1 0.020 -CU6 plan-7 C2 0.020 +CU6 plan-6 N2 0.020 +CU6 plan-7 C1 0.020 +CU6 plan-7 C2 0.020 CU6 plan-7 H36 0.020 +CU6 plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CU6 ring-1 C1 NO +CU6 ring-1 C2 NO +CU6 ring-1 C4 NO +CU6 ring-1 N2 NO +CU6 ring-1 N1 NO +CU6 ring-2 C16 YES +CU6 ring-2 C17 YES +CU6 ring-2 C19 YES +CU6 ring-2 N5 YES +CU6 ring-2 C18 YES +CU6 ring-2 C15 YES +CU6 ring-3 C22 YES +CU6 ring-3 C25 YES +CU6 ring-3 C26 YES +CU6 ring-3 N6 YES +CU6 ring-3 C23 YES +CU6 ring-3 C24 YES +CU6 ring-4 C2 NO +CU6 ring-4 C3 NO +CU6 ring-4 C4 NO +CU6 ring-4 C5 NO +CU6 ring-4 S1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CU6 acedrg 289 "dictionary generator" +CU6 acedrg_database 12 "data source" +CU6 rdkit 2019.09.1 "Chemoinformatics tool" +CU6 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CU6 servalcat 0.4.62 'optimization tool' diff --git a/c/CUF.cif b/c/CUF.cif index a77791616d..457d0366ea 100644 --- a/c/CUF.cif +++ b/c/CUF.cif @@ -7,201 +7,291 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUF CUF 'N,N-Bis[4-[[1-(2-ethyl)piperidine]ox' NON-POLYMER 83 45 . +CUF CUF . NON-POLYMER 82 44 . data_comp_CUF + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUF C1 C CR66 0 19.683 24.529 4.502 -CUF F1 F F 0.000 27.543 27.876 4.920 -CUF N1 N N 0.000 22.501 25.623 5.057 -CUF O1 O O2 0.000 19.574 25.827 4.905 -CUF CU1 CU CU 0.000 21.135 27.050 5.166 -CUF C2 C CR16 0.000 18.515 23.815 4.255 -CUF F2 F F 0.000 27.252 25.144 4.658 -CUF N2 N N 0.000 22.734 28.238 5.330 -CUF O2 O O2 0.000 19.809 28.551 5.204 -CUF C3 C CR6 0.000 18.570 22.468 3.911 -CUF N3 N NT 0.000 15.803 19.342 1.613 -CUF O3 O O2 0.000 17.423 21.780 3.656 -CUF C4 C CR16 0.000 19.786 21.805 3.804 -CUF N4 N NT 0.000 16.567 35.895 5.906 -CUF O4 O O2 0.000 18.315 33.061 5.057 -CUF C5 C CR16 0.000 20.979 22.468 4.053 -CUF C6 C CR66 0.000 20.985 23.813 4.411 -CUF C7 C CR16 0.000 22.303 24.457 4.631 -CUF C8 C CR56 0.000 23.805 26.135 5.111 -CUF C9 C CR16 0.000 24.911 25.344 4.877 -CUF C10 C CR6 0.000 26.171 25.928 4.831 -CUF C11 C CR6 0.000 26.312 27.312 4.968 -CUF C12 C CR16 0.000 25.179 28.114 5.149 -CUF C13 C CR56 0.000 23.934 27.511 5.239 -CUF C14 C CR16 0.000 22.740 29.497 5.211 -CUF C15 C CR66 0.000 21.542 30.379 5.183 -CUF C16 C CR16 0.000 21.748 31.757 5.156 -CUF C17 C CR16 0.000 20.673 32.644 5.120 -CUF C18 C CR6 0.000 19.362 32.173 5.102 -CUF C19 C CR16 0.000 19.103 30.806 5.124 -CUF C20 C CR66 0.000 20.140 29.880 5.163 -CUF C21 C CH2 0.000 17.498 20.583 2.876 -CUF C22 C CH2 0.000 16.483 20.645 1.735 -CUF C23 C CH2 0.000 16.709 18.375 0.957 -CUF C24 C CH2 0.000 16.032 17.011 0.865 -CUF C25 C CH2 0.000 14.746 17.138 0.073 -CUF C26 C CH2 0.000 13.844 18.188 0.686 -CUF C27 C CH2 0.000 14.569 19.509 0.812 -CUF C28 C CH2 0.000 18.333 34.230 5.872 -CUF C29 C CH2 0.000 16.912 34.529 6.353 -CUF C30 C CH2 0.000 17.090 36.105 4.537 -CUF C31 C CH2 0.000 16.828 37.557 4.076 -CUF C32 C CH2 0.000 15.331 37.888 4.125 -CUF C33 C CH2 0.000 14.750 37.516 5.503 -CUF C34 C CH2 0.000 15.101 36.061 5.906 -CUF H1 H H 0.000 17.558 24.310 4.331 -CUF H2 H H 0.000 19.803 20.762 3.524 -CUF H3 H H 0.000 21.914 21.934 3.968 -CUF H4 H H 0.000 23.178 23.866 4.403 -CUF H5 H H 0.000 24.798 24.280 4.731 -CUF H6 H H 0.000 25.274 29.188 5.218 -CUF H7 H H 0.000 23.704 29.976 5.121 -CUF H8 H H 0.000 22.756 32.144 5.163 -CUF H9 H H 0.000 20.859 33.708 5.106 -CUF H10 H H 0.000 18.081 30.459 5.111 -CUF H11 H H 0.000 18.511 20.482 2.458 -CUF H12 H H 0.000 17.275 19.716 3.516 -CUF H13 H H 0.000 17.003 20.878 0.794 -CUF H14 H H 0.000 15.740 21.428 1.947 -CUF H15 H H 0.000 16.951 18.731 -0.055 -CUF H16 H H 0.000 17.633 18.284 1.546 -CUF H17 H H 0.000 16.704 16.301 0.361 -CUF H18 H H 0.000 15.805 16.645 1.877 -CUF H19 H H 0.000 14.987 17.429 -0.960 -CUF H20 H H 0.000 14.224 16.169 0.076 -CUF H21 H H 0.000 12.961 18.323 0.043 -CUF H22 H H 0.000 13.531 17.853 1.686 -CUF H23 H H 0.000 13.911 20.237 1.309 -CUF H24 H H 0.000 14.835 19.873 -0.191 -CUF H25 H H 0.000 18.988 34.064 6.740 -CUF H26 H H 0.000 18.711 35.081 5.287 -CUF H27 H H 0.000 16.863 34.467 7.450 -CUF H28 H H 0.000 16.207 33.802 5.924 -CUF H29 H H 0.000 18.173 35.915 4.531 -CUF H30 H H 0.000 16.586 35.411 3.848 -CUF H31 H H 0.000 17.368 38.246 4.741 -CUF H32 H H 0.000 17.186 37.674 3.043 -CUF H33 H H 0.000 15.192 38.965 3.952 -CUF H34 H H 0.000 14.808 37.316 3.344 -CUF H35 H H 0.000 15.167 38.200 6.257 -CUF H36 H H 0.000 13.655 37.615 5.462 -CUF H37 H H 0.000 14.652 35.361 5.186 -CUF H38 H H 0.000 14.707 35.853 6.912 +CUF CU1 CU1 CU CU 2.00 21.258 27.205 5.612 +CUF C1 C1 C CR6 0 19.263 25.275 5.914 +CUF F1 F1 F F 0 27.030 27.762 8.203 +CUF N1 N1 N N 0 21.906 26.061 7.015 +CUF O1 O1 O OC -1 19.432 26.524 5.786 +CUF C2 C2 C CR16 0 17.973 24.695 5.686 +CUF F2 F2 F F 0 26.045 25.606 9.461 +CUF N2 N2 N N 0 22.890 28.241 5.761 +CUF O2 O2 O OC -1 20.889 28.137 3.953 +CUF C3 C3 C CR6 0 17.759 23.327 5.811 +CUF N3 N3 N N30 0 15.923 19.947 3.378 +CUF O3 O3 O O 0 16.440 22.986 5.557 +CUF C4 C4 C CR16 0 18.812 22.500 6.189 +CUF N4 N4 N N30 0 17.394 34.763 1.018 +CUF O4 O4 O O 0 18.379 32.030 3.075 +CUF C5 C5 C CR16 0 20.061 23.040 6.397 +CUF C6 C6 C CR6 0 20.311 24.419 6.307 +CUF C7 C7 C C1 0 21.656 24.897 6.540 +CUF C8 C8 C CR6 0 23.220 26.465 7.356 +CUF C9 C9 C CR16 0 24.003 25.797 8.296 +CUF C10 C10 C CR6 0 25.273 26.246 8.556 +CUF C11 C11 C CR6 0 25.776 27.349 7.912 +CUF C12 C12 C CR16 0 25.029 28.027 6.982 +CUF C13 C13 C CR6 0 23.737 27.591 6.694 +CUF C14 C14 C C1 0 22.435 29.419 5.993 +CUF C15 C15 C CR6 0 21.378 30.039 5.215 +CUF C16 C16 C CR16 0 21.065 31.391 5.454 +CUF C17 C17 C CR16 0 20.078 32.054 4.758 +CUF C18 C18 C CR6 0 19.375 31.385 3.771 +CUF C19 C19 C CR16 0 19.643 30.049 3.504 +CUF C20 C20 C CR6 0 20.663 29.347 4.214 +CUF C21 C21 C CH2 0 16.024 21.644 5.232 +CUF C22 C22 C CH2 0 16.298 21.325 3.777 +CUF C23 C23 C CH2 0 17.054 18.962 3.398 +CUF C24 C24 C CH2 0 16.576 17.533 3.151 +CUF C25 C25 C CH2 0 15.755 17.420 1.871 +CUF C26 C26 C CH2 0 14.623 18.442 1.848 +CUF C27 C27 C CH2 0 15.128 19.859 2.112 +CUF C28 C28 C CH2 0 18.735 32.839 1.943 +CUF C29 C29 C CH2 0 17.471 33.301 1.247 +CUF C30 C30 C CH2 0 17.145 35.154 -0.406 +CUF C31 C31 C CH2 0 17.226 36.665 -0.613 +CUF C32 C32 C CH2 0 16.310 37.420 0.345 +CUF C33 C33 C CH2 0 16.561 37.004 1.791 +CUF C34 C34 C CH2 0 16.491 35.489 1.969 +CUF H1 H1 H H 0 17.263 25.258 5.440 +CUF H2 H2 H H 0 18.685 21.573 6.282 +CUF H3 H3 H H 0 20.764 22.469 6.658 +CUF H4 H4 H H 0 22.364 24.277 6.463 +CUF H5 H5 H H 0 23.665 25.039 8.734 +CUF H6 H6 H H 0 25.374 28.783 6.548 +CUF H7 H7 H H 0 22.826 29.927 6.688 +CUF H8 H8 H H 0 21.545 31.857 6.118 +CUF H9 H9 H H 0 19.893 32.959 4.941 +CUF H10 H10 H H 0 19.158 29.597 2.839 +CUF H11 H11 H H 0 15.070 21.563 5.400 +CUF H12 H12 H H 0 16.485 21.005 5.800 +CUF H13 H13 H H 0 15.804 21.971 3.229 +CUF H14 H14 H H 0 17.255 21.465 3.606 +CUF H15 H15 H H 0 17.496 19.001 4.266 +CUF H16 H16 H H 0 17.709 19.207 2.718 +CUF H17 H17 H H 0 16.035 17.236 3.914 +CUF H18 H18 H H 0 17.355 16.939 3.088 +CUF H19 H19 H H 0 15.379 16.518 1.805 +CUF H20 H20 H H 0 16.337 17.559 1.095 +CUF H21 H21 H H 0 13.955 18.204 2.526 +CUF H22 H22 H H 0 14.182 18.416 0.972 +CUF H23 H23 H H 0 15.678 20.152 1.362 +CUF H24 H24 H H 0 14.361 20.458 2.172 +CUF H25 H25 H H 0 19.277 32.318 1.327 +CUF H26 H26 H H 0 19.250 33.608 2.241 +CUF H27 H27 H H 0 17.417 32.833 0.385 +CUF H28 H28 H H 0 16.699 33.016 1.782 +CUF H29 H29 H H 0 16.264 34.837 -0.680 +CUF H30 H30 H H 0 17.808 34.724 -0.977 +CUF H31 H31 H H 0 16.973 36.877 -1.536 +CUF H32 H32 H H 0 18.152 36.960 -0.480 +CUF H33 H33 H H 0 15.375 37.244 0.111 +CUF H34 H34 H H 0 16.466 38.382 0.252 +CUF H35 H35 H H 0 15.891 37.427 2.370 +CUF H36 H36 H H 0 17.445 37.323 2.074 +CUF H37 H37 H H 0 16.745 35.267 2.884 +CUF H38 H38 H H 0 15.571 35.190 1.834 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUF C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>} +CUF F1 F(C[6a]C[6a]2) +CUF N1 N(C[6a]C[6a]2)(CC[6a]H) +CUF O1 O(C[6a]C[6a]2) +CUF C2 C[6a](C[6a]C[6a]O)2(H){1|H<1>,2|C<3>} +CUF F2 F(C[6a]C[6a]2) +CUF N2 N(C[6a]C[6a]2)(CC[6a]H) +CUF O2 O(C[6a]C[6a]2) +CUF C3 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<1>} +CUF N3 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +CUF O3 O(C[6a]C[6a]2)(CCHH) +CUF C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CUF N4 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +CUF O4 O(C[6a]C[6a]2)(CCHH) +CUF C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,1|O<2>} +CUF C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +CUF C7 C(C[6a]C[6a]2)(NC[6a])(H) +CUF C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|F<1>,1|H<1>} +CUF C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|N<2>} +CUF C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>} +CUF C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>} +CUF C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|N<2>} +CUF C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|F<1>,1|H<1>} +CUF C14 C(C[6a]C[6a]2)(NC[6a])(H) +CUF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +CUF C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,1|O<2>} +CUF C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CUF C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<1>} +CUF C19 C[6a](C[6a]C[6a]O)2(H){1|H<1>,2|C<3>} +CUF C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>} +CUF C21 C(CN[6]HH)(OC[6a])(H)2 +CUF C22 C(N[6]C[6]2)(CHHO)(H)2 +CUF C23 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +CUF C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CUF C25 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +CUF C26 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CUF C27 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +CUF C28 C(CN[6]HH)(OC[6a])(H)2 +CUF C29 C(N[6]C[6]2)(CHHO)(H)2 +CUF C30 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +CUF C31 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CUF C32 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +CUF C33 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +CUF C34 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +CUF H1 H(C[6a]C[6a]2) +CUF H2 H(C[6a]C[6a]2) +CUF H3 H(C[6a]C[6a]2) +CUF H4 H(CC[6a]N) +CUF H5 H(C[6a]C[6a]2) +CUF H6 H(C[6a]C[6a]2) +CUF H7 H(CC[6a]N) +CUF H8 H(C[6a]C[6a]2) +CUF H9 H(C[6a]C[6a]2) +CUF H10 H(C[6a]C[6a]2) +CUF H11 H(CCHO) +CUF H12 H(CCHO) +CUF H13 H(CN[6]CH) +CUF H14 H(CN[6]CH) +CUF H15 H(C[6]C[6]N[6]H) +CUF H16 H(C[6]C[6]N[6]H) +CUF H17 H(C[6]C[6]2H) +CUF H18 H(C[6]C[6]2H) +CUF H19 H(C[6]C[6]2H) +CUF H20 H(C[6]C[6]2H) +CUF H21 H(C[6]C[6]2H) +CUF H22 H(C[6]C[6]2H) +CUF H23 H(C[6]C[6]N[6]H) +CUF H24 H(C[6]C[6]N[6]H) +CUF H25 H(CCHO) +CUF H26 H(CCHO) +CUF H27 H(CN[6]CH) +CUF H28 H(CN[6]CH) +CUF H29 H(C[6]C[6]N[6]H) +CUF H30 H(C[6]C[6]N[6]H) +CUF H31 H(C[6]C[6]2H) +CUF H32 H(C[6]C[6]2H) +CUF H33 H(C[6]C[6]2H) +CUF H34 H(C[6]C[6]2H) +CUF H35 H(C[6]C[6]2H) +CUF H36 H(C[6]C[6]2H) +CUF H37 H(C[6]C[6]N[6]H) +CUF H38 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUF C1 O1 SING 1.373 0.020 1.373 0.020 -CUF C1 C2 DOUB 1.388 0.013 1.388 0.013 -CUF C1 C6 SING 1.399 0.015 1.399 0.015 -CUF F1 C11 SING 1.350 0.012 1.350 0.012 -CUF N1 C7 DOUB 1.299 0.017 1.299 0.017 -CUF N1 C8 SING 1.422 0.017 1.422 0.017 -CUF C2 C3 SING 1.382 0.016 1.382 0.016 -CUF C2 H1 SING 1.082 0.013 0.940 0.020 -CUF F2 C10 SING 1.350 0.012 1.350 0.012 -CUF N2 C13 SING 1.422 0.017 1.422 0.017 -CUF N2 C14 DOUB 1.299 0.017 1.299 0.017 -CUF O2 C20 SING 1.373 0.020 1.373 0.020 -CUF C3 O3 SING 1.370 0.016 1.370 0.016 -CUF C3 C4 DOUB 1.384 0.015 1.384 0.015 -CUF N3 C22 SING 1.470 0.010 1.470 0.010 -CUF N3 C23 SING 1.459 0.020 1.459 0.020 -CUF N3 C27 SING 1.459 0.020 1.459 0.020 -CUF O3 C21 SING 1.431 0.014 1.431 0.014 -CUF C4 C5 SING 1.363 0.018 1.363 0.018 -CUF C4 H2 SING 1.082 0.013 0.949 0.020 -CUF N4 C29 SING 1.470 0.010 1.470 0.010 -CUF N4 C30 SING 1.459 0.020 1.459 0.020 -CUF N4 C34 SING 1.459 0.020 1.459 0.020 -CUF O4 C18 SING 1.370 0.016 1.370 0.016 -CUF O4 C28 SING 1.431 0.014 1.431 0.014 -CUF C5 C6 DOUB 1.409 0.014 1.409 0.014 -CUF C5 H3 SING 1.082 0.013 0.950 0.020 -CUF C6 C7 SING 1.436 0.015 1.436 0.015 -CUF C7 H4 SING 1.082 0.013 0.939 0.018 -CUF C8 C9 DOUB 1.387 0.017 1.387 0.017 -CUF C8 C13 SING 1.473 0.020 1.473 0.020 -CUF C9 C10 SING 1.375 0.011 1.375 0.011 -CUF C9 H5 SING 1.082 0.013 0.945 0.020 -CUF C10 C11 DOUB 1.370 0.017 1.370 0.017 -CUF C11 C12 SING 1.375 0.011 1.375 0.011 -CUF C12 C13 DOUB 1.387 0.017 1.387 0.017 -CUF C12 H6 SING 1.082 0.013 0.945 0.020 -CUF C14 C15 SING 1.436 0.015 1.436 0.015 -CUF C14 H7 SING 1.082 0.013 0.939 0.018 -CUF C15 C16 DOUB 1.409 0.014 1.409 0.014 -CUF C15 C20 SING 1.403 0.017 1.403 0.017 -CUF C16 C17 SING 1.363 0.018 1.363 0.018 -CUF C16 H8 SING 1.082 0.013 0.950 0.020 -CUF C17 C18 DOUB 1.384 0.015 1.384 0.015 -CUF C17 H9 SING 1.082 0.013 0.949 0.020 -CUF C18 C19 SING 1.382 0.016 1.382 0.016 -CUF C19 C20 DOUB 1.388 0.013 1.388 0.013 -CUF C19 H10 SING 1.082 0.013 0.940 0.020 -CUF C21 C22 SING 1.502 0.018 1.502 0.018 -CUF C21 H11 SING 1.089 0.010 0.982 0.019 -CUF C21 H12 SING 1.089 0.010 0.982 0.019 -CUF C22 H13 SING 1.089 0.010 0.987 0.020 -CUF C22 H14 SING 1.089 0.010 0.987 0.020 -CUF C23 C24 SING 1.510 0.020 1.510 0.020 -CUF C23 H15 SING 1.089 0.010 0.981 0.016 -CUF C23 H16 SING 1.089 0.010 0.981 0.016 -CUF C24 C25 SING 1.516 0.018 1.516 0.018 -CUF C24 H17 SING 1.089 0.010 0.978 0.017 -CUF C24 H18 SING 1.089 0.010 0.978 0.017 -CUF C25 C26 SING 1.516 0.018 1.516 0.018 -CUF C25 H19 SING 1.089 0.010 0.979 0.020 -CUF C25 H20 SING 1.089 0.010 0.979 0.020 -CUF C26 C27 SING 1.510 0.020 1.510 0.020 -CUF C26 H21 SING 1.089 0.010 0.978 0.017 -CUF C26 H22 SING 1.089 0.010 0.978 0.017 -CUF C27 H23 SING 1.089 0.010 0.981 0.016 -CUF C27 H24 SING 1.089 0.010 0.981 0.016 -CUF C28 C29 SING 1.502 0.018 1.502 0.018 -CUF C28 H25 SING 1.089 0.010 0.982 0.019 -CUF C28 H26 SING 1.089 0.010 0.982 0.019 -CUF C29 H27 SING 1.089 0.010 0.987 0.020 -CUF C29 H28 SING 1.089 0.010 0.987 0.020 -CUF C30 C31 SING 1.510 0.020 1.510 0.020 -CUF C30 H29 SING 1.089 0.010 0.981 0.016 -CUF C30 H30 SING 1.089 0.010 0.981 0.016 -CUF C31 C32 SING 1.516 0.018 1.516 0.018 -CUF C31 H31 SING 1.089 0.010 0.978 0.017 -CUF C31 H32 SING 1.089 0.010 0.978 0.017 -CUF C32 C33 SING 1.516 0.018 1.516 0.018 -CUF C32 H33 SING 1.089 0.010 0.979 0.020 -CUF C32 H34 SING 1.089 0.010 0.979 0.020 -CUF C33 C34 SING 1.510 0.020 1.510 0.020 -CUF C33 H35 SING 1.089 0.010 0.978 0.017 -CUF C33 H36 SING 1.089 0.010 0.978 0.017 -CUF C34 H37 SING 1.089 0.010 0.981 0.016 -CUF C34 H38 SING 1.089 0.010 0.981 0.016 -CUF O2 CU1 SING 1.926 0.020 1.926 0.020 -CUF O1 CU1 SING 1.926 0.020 1.926 0.020 -CUF N1 CU1 SING 2.001 0.020 2.001 0.020 -CUF N2 CU1 SING 2.001 0.020 2.001 0.020 +CUF O2 CU1 SING n 1.94 0.03 1.94 0.03 +CUF O1 CU1 SING n 1.94 0.03 1.94 0.03 +CUF N1 CU1 SING n 1.93 0.03 1.93 0.03 +CUF N2 CU1 SING n 1.93 0.03 1.93 0.03 +CUF C1 O1 SINGLE n 1.259 0.0200 1.259 0.0200 +CUF C1 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 +CUF C1 C6 SINGLE y 1.406 0.0129 1.406 0.0129 +CUF F1 C11 SINGLE n 1.351 0.0100 1.351 0.0100 +CUF N1 C7 DOUBLE n 1.275 0.0131 1.275 0.0131 +CUF N1 C8 SINGLE n 1.414 0.0100 1.414 0.0100 +CUF C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +CUF F2 C10 SINGLE n 1.351 0.0100 1.351 0.0100 +CUF N2 C13 SINGLE n 1.414 0.0100 1.414 0.0100 +CUF N2 C14 DOUBLE n 1.275 0.0131 1.275 0.0131 +CUF O2 C20 SINGLE n 1.259 0.0200 1.259 0.0200 +CUF C3 O3 SINGLE n 1.372 0.0112 1.372 0.0112 +CUF C3 C4 DOUBLE y 1.385 0.0121 1.385 0.0121 +CUF N3 C22 SINGLE n 1.464 0.0120 1.464 0.0120 +CUF N3 C23 SINGLE n 1.468 0.0148 1.468 0.0148 +CUF N3 C27 SINGLE n 1.468 0.0148 1.468 0.0148 +CUF O3 C21 SINGLE n 1.432 0.0110 1.432 0.0110 +CUF C4 C5 SINGLE y 1.381 0.0103 1.381 0.0103 +CUF N4 C29 SINGLE n 1.464 0.0120 1.464 0.0120 +CUF N4 C30 SINGLE n 1.468 0.0148 1.468 0.0148 +CUF N4 C34 SINGLE n 1.468 0.0148 1.468 0.0148 +CUF O4 C18 SINGLE n 1.372 0.0112 1.372 0.0112 +CUF O4 C28 SINGLE n 1.432 0.0110 1.432 0.0110 +CUF C5 C6 DOUBLE y 1.407 0.0112 1.407 0.0112 +CUF C6 C7 SINGLE n 1.446 0.0123 1.446 0.0123 +CUF C8 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +CUF C8 C13 SINGLE y 1.404 0.0100 1.404 0.0100 +CUF C9 C10 SINGLE y 1.374 0.0114 1.374 0.0114 +CUF C10 C11 DOUBLE y 1.375 0.0102 1.375 0.0102 +CUF C11 C12 SINGLE y 1.374 0.0114 1.374 0.0114 +CUF C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +CUF C14 C15 SINGLE n 1.446 0.0123 1.446 0.0123 +CUF C15 C16 DOUBLE y 1.407 0.0112 1.407 0.0112 +CUF C15 C20 SINGLE y 1.406 0.0129 1.406 0.0129 +CUF C16 C17 SINGLE y 1.381 0.0103 1.381 0.0103 +CUF C17 C18 DOUBLE y 1.385 0.0121 1.385 0.0121 +CUF C18 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +CUF C19 C20 DOUBLE y 1.417 0.0200 1.417 0.0200 +CUF C21 C22 SINGLE n 1.508 0.0169 1.508 0.0169 +CUF C23 C24 SINGLE n 1.519 0.0124 1.519 0.0124 +CUF C24 C25 SINGLE n 1.517 0.0127 1.517 0.0127 +CUF C25 C26 SINGLE n 1.517 0.0127 1.517 0.0127 +CUF C26 C27 SINGLE n 1.519 0.0124 1.519 0.0124 +CUF C28 C29 SINGLE n 1.508 0.0169 1.508 0.0169 +CUF C30 C31 SINGLE n 1.519 0.0124 1.519 0.0124 +CUF C31 C32 SINGLE n 1.517 0.0127 1.517 0.0127 +CUF C32 C33 SINGLE n 1.517 0.0127 1.517 0.0127 +CUF C33 C34 SINGLE n 1.519 0.0124 1.519 0.0124 +CUF C2 H1 SINGLE n 1.085 0.0150 0.939 0.0172 +CUF C4 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +CUF C5 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +CUF C7 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +CUF C9 H5 SINGLE n 1.085 0.0150 0.938 0.0153 +CUF C12 H6 SINGLE n 1.085 0.0150 0.938 0.0153 +CUF C14 H7 SINGLE n 1.085 0.0150 0.942 0.0200 +CUF C16 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +CUF C17 H9 SINGLE n 1.085 0.0150 0.941 0.0175 +CUF C19 H10 SINGLE n 1.085 0.0150 0.939 0.0172 +CUF C21 H11 SINGLE n 1.092 0.0100 0.972 0.0132 +CUF C21 H12 SINGLE n 1.092 0.0100 0.972 0.0132 +CUF C22 H13 SINGLE n 1.092 0.0100 0.981 0.0117 +CUF C22 H14 SINGLE n 1.092 0.0100 0.981 0.0117 +CUF C23 H15 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C23 H16 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C24 H17 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C24 H18 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C25 H19 SINGLE n 1.092 0.0100 0.979 0.0131 +CUF C25 H20 SINGLE n 1.092 0.0100 0.979 0.0131 +CUF C26 H21 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C26 H22 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C27 H23 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C27 H24 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C28 H25 SINGLE n 1.092 0.0100 0.972 0.0132 +CUF C28 H26 SINGLE n 1.092 0.0100 0.972 0.0132 +CUF C29 H27 SINGLE n 1.092 0.0100 0.981 0.0117 +CUF C29 H28 SINGLE n 1.092 0.0100 0.981 0.0117 +CUF C30 H29 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C30 H30 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C31 H31 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C31 H32 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C32 H33 SINGLE n 1.092 0.0100 0.979 0.0131 +CUF C32 H34 SINGLE n 1.092 0.0100 0.979 0.0131 +CUF C33 H35 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C33 H36 SINGLE n 1.092 0.0100 0.981 0.0167 +CUF C34 H37 SINGLE n 1.092 0.0100 0.973 0.0187 +CUF C34 H38 SINGLE n 1.092 0.0100 0.973 0.0187 loop_ _chem_comp_angle.comp_id @@ -210,178 +300,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUF O1 C1 C2 119.298 1.09 -CUF O1 C1 C6 119.867 1.66 -CUF C2 C1 C6 120.835 1.85 -CUF C7 N1 C8 136.337 1.12 -CUF C7 N1 CU1 118.462 3.00 -CUF C8 N1 CU1 105.201 3.00 -CUF C1 O1 CU1 118.462 3.00 -CUF O2 CU1 O1 90.000 3.00 -CUF O2 CU1 O1 180.000 3.00 -CUF O2 CU1 N1 90.000 3.00 -CUF O2 CU1 N1 180.000 3.00 -CUF O2 CU1 N2 90.000 3.00 -CUF O2 CU1 N2 180.000 3.00 -CUF O1 CU1 N1 90.000 3.00 -CUF O1 CU1 N1 180.000 3.00 -CUF O1 CU1 N2 90.000 3.00 -CUF O1 CU1 N2 180.000 3.00 -CUF N1 CU1 N2 90.000 3.00 -CUF N1 CU1 N2 180.000 3.00 -CUF C1 C2 C3 118.614 1.17 -CUF C1 C2 H1 120.564 1.21 -CUF C3 C2 H1 120.822 1.03 -CUF C13 N2 C14 136.337 1.12 -CUF C13 N2 CU1 105.201 3.00 -CUF C14 N2 CU1 118.462 3.00 -CUF C20 O2 CU1 118.462 3.00 -CUF C2 C3 O3 120.771 3.00 -CUF C2 C3 C4 120.300 0.90 -CUF O3 C3 C4 118.929 3.00 -CUF C22 N3 C23 111.500 1.37 -CUF C22 N3 C27 111.500 1.37 -CUF C23 N3 C27 109.901 1.21 -CUF C3 O3 C21 118.105 1.06 -CUF C3 C4 C5 119.413 0.85 -CUF C3 C4 H2 120.291 0.74 -CUF C5 C4 H2 120.296 0.96 -CUF C29 N4 C30 111.500 1.37 -CUF C29 N4 C34 111.500 1.37 -CUF C30 N4 C34 109.901 1.21 -CUF C18 O4 C28 118.105 1.06 -CUF C4 C5 C6 122.123 0.84 -CUF C4 C5 H3 118.947 0.95 -CUF C6 C5 H3 118.930 0.87 -CUF C1 C6 C5 118.716 1.53 -CUF C1 C6 C7 120.443 1.47 -CUF C5 C6 C7 120.842 1.07 -CUF N1 C7 C6 124.305 1.21 -CUF N1 C7 H4 117.734 0.72 -CUF C6 C7 H4 117.961 0.61 -CUF N1 C8 C9 125.514 2.18 -CUF N1 C8 C13 112.198 0.89 -CUF C9 C8 C13 122.288 1.70 -CUF C8 C9 C10 118.043 0.36 -CUF C8 C9 H5 120.695 0.98 -CUF C10 C9 H5 121.262 0.98 -CUF F2 C10 C9 120.045 1.01 -CUF F2 C10 C11 120.286 1.45 -CUF C9 C10 C11 119.669 0.35 -CUF F1 C11 C10 120.286 1.45 -CUF F1 C11 C12 120.045 1.01 -CUF C10 C11 C12 119.669 0.35 -CUF C11 C12 C13 118.043 0.36 -CUF C11 C12 H6 121.262 0.98 -CUF C13 C12 H6 120.695 0.98 -CUF N2 C13 C8 112.198 0.89 -CUF N2 C13 C12 125.514 2.18 -CUF C8 C13 C12 122.288 1.70 -CUF N2 C14 C15 124.305 1.21 -CUF N2 C14 H7 117.734 0.72 -CUF C15 C14 H7 117.961 0.61 -CUF C14 C15 C16 120.842 1.07 -CUF C14 C15 C20 120.443 1.47 -CUF C16 C15 C20 118.716 1.53 -CUF C15 C16 C17 122.123 0.84 -CUF C15 C16 H8 118.930 0.87 -CUF C17 C16 H8 118.947 0.95 -CUF C16 C17 C18 119.413 0.85 -CUF C16 C17 H9 120.296 0.96 -CUF C18 C17 H9 120.291 0.74 -CUF O4 C18 C17 118.929 3.00 -CUF O4 C18 C19 120.771 3.00 -CUF C17 C18 C19 120.300 0.90 -CUF C18 C19 C20 118.614 1.17 -CUF C18 C19 H10 120.822 1.03 -CUF C20 C19 H10 120.564 1.21 -CUF O2 C20 C15 119.867 1.66 -CUF O2 C20 C19 119.298 1.09 -CUF C15 C20 C19 120.835 1.85 -CUF O3 C21 C22 107.790 2.57 -CUF O3 C21 H11 110.191 0.72 -CUF O3 C21 H12 110.191 0.72 -CUF C22 C21 H11 110.322 1.11 -CUF C22 C21 H12 110.322 1.11 -CUF H11 C21 H12 108.232 1.52 -CUF N3 C22 C21 113.184 1.26 -CUF N3 C22 H13 108.849 0.69 -CUF N3 C22 H14 108.849 0.69 -CUF C21 C22 H13 108.824 1.08 -CUF C21 C22 H14 108.824 1.08 -CUF H13 C22 H14 107.978 1.20 -CUF N3 C23 C24 111.320 0.90 -CUF N3 C23 H15 109.282 0.65 -CUF N3 C23 H16 109.282 0.65 -CUF C24 C23 H15 109.529 1.17 -CUF C24 C23 H16 109.529 1.17 -CUF H15 C23 H16 108.165 0.88 -CUF C23 C24 C25 111.138 1.53 -CUF C23 C24 H17 109.360 1.02 -CUF C23 C24 H18 109.360 1.02 -CUF C25 C24 H17 109.448 0.84 -CUF C25 C24 H18 109.448 0.84 -CUF H17 C24 H18 108.052 1.04 -CUF C24 C25 C26 110.139 1.41 -CUF C24 C25 H19 109.621 0.80 -CUF C24 C25 H20 109.621 0.80 -CUF C26 C25 H19 109.621 0.80 -CUF C26 C25 H20 109.621 0.80 -CUF H19 C25 H20 108.016 1.14 -CUF C25 C26 C27 111.138 1.53 -CUF C25 C26 H21 109.448 0.84 -CUF C25 C26 H22 109.448 0.84 -CUF C27 C26 H21 109.360 1.02 -CUF C27 C26 H22 109.360 1.02 -CUF H21 C26 H22 108.052 1.04 -CUF N3 C27 C26 111.320 0.90 -CUF N3 C27 H23 109.282 0.65 -CUF N3 C27 H24 109.282 0.65 -CUF C26 C27 H23 109.529 1.17 -CUF C26 C27 H24 109.529 1.17 -CUF H23 C27 H24 108.165 0.88 -CUF O4 C28 C29 107.790 2.57 -CUF O4 C28 H25 110.191 0.72 -CUF O4 C28 H26 110.191 0.72 -CUF C29 C28 H25 110.322 1.11 -CUF C29 C28 H26 110.322 1.11 -CUF H25 C28 H26 108.232 1.52 -CUF N4 C29 C28 113.184 1.26 -CUF N4 C29 H27 108.849 0.69 -CUF N4 C29 H28 108.849 0.69 -CUF C28 C29 H27 108.824 1.08 -CUF C28 C29 H28 108.824 1.08 -CUF H27 C29 H28 107.978 1.20 -CUF N4 C30 C31 111.320 0.90 -CUF N4 C30 H29 109.282 0.65 -CUF N4 C30 H30 109.282 0.65 -CUF C31 C30 H29 109.529 1.17 -CUF C31 C30 H30 109.529 1.17 -CUF H29 C30 H30 108.165 0.88 -CUF C30 C31 C32 111.138 1.53 -CUF C30 C31 H31 109.360 1.02 -CUF C30 C31 H32 109.360 1.02 -CUF C32 C31 H31 109.448 0.84 -CUF C32 C31 H32 109.448 0.84 -CUF H31 C31 H32 108.052 1.04 -CUF C31 C32 C33 110.139 1.41 -CUF C31 C32 H33 109.621 0.80 -CUF C31 C32 H34 109.621 0.80 -CUF C33 C32 H33 109.621 0.80 -CUF C33 C32 H34 109.621 0.80 -CUF H33 C32 H34 108.016 1.14 -CUF C32 C33 C34 111.138 1.53 -CUF C32 C33 H35 109.448 0.84 -CUF C32 C33 H36 109.448 0.84 -CUF C34 C33 H35 109.360 1.02 -CUF C34 C33 H36 109.360 1.02 -CUF H35 C33 H36 108.052 1.04 -CUF N4 C34 C33 111.320 0.90 -CUF N4 C34 H37 109.282 0.65 -CUF N4 C34 H38 109.282 0.65 -CUF C33 C34 H37 109.529 1.17 -CUF C33 C34 H38 109.529 1.17 -CUF H37 C34 H38 108.165 0.88 +CUF CU1 O2 C20 109.47 5.0 +CUF CU1 O1 C1 109.47 5.0 +CUF O1 C1 C2 121.286 2.94 +CUF O1 C1 C6 121.716 2.77 +CUF C2 C1 C6 116.997 1.50 +CUF C7 N1 C8 120.738 3.00 +CUF C1 C2 C3 120.238 1.50 +CUF C1 C2 H1 119.339 1.50 +CUF C3 C2 H1 120.423 1.50 +CUF C13 N2 C14 120.738 3.00 +CUF C2 C3 O3 119.398 3.00 +CUF C2 C3 C4 120.838 1.50 +CUF O3 C3 C4 119.763 3.00 +CUF C22 N3 C23 110.971 3.00 +CUF C22 N3 C27 110.971 3.00 +CUF C23 N3 C27 110.011 1.67 +CUF C3 O3 C21 117.516 1.50 +CUF C3 C4 C5 119.915 1.50 +CUF C3 C4 H2 120.019 1.50 +CUF C5 C4 H2 120.067 1.50 +CUF C29 N4 C30 110.971 3.00 +CUF C29 N4 C34 110.971 3.00 +CUF C30 N4 C34 110.011 1.67 +CUF C18 O4 C28 117.516 1.50 +CUF C4 C5 C6 122.393 1.50 +CUF C4 C5 H3 118.859 1.50 +CUF C6 C5 H3 118.748 1.50 +CUF C1 C6 C5 119.618 2.74 +CUF C1 C6 C7 120.210 3.00 +CUF C5 C6 C7 120.171 1.50 +CUF N1 C7 C6 121.984 1.50 +CUF N1 C7 H4 119.262 1.79 +CUF C6 C7 H4 118.753 1.73 +CUF N1 C8 C9 121.727 3.00 +CUF N1 C8 C13 119.008 3.00 +CUF C9 C8 C13 119.266 1.50 +CUF C8 C9 C10 119.235 1.50 +CUF C8 C9 H5 119.956 1.50 +CUF C10 C9 H5 120.810 1.50 +CUF F2 C10 C9 119.757 1.50 +CUF F2 C10 C11 118.743 1.50 +CUF C9 C10 C11 121.500 1.50 +CUF F1 C11 C10 118.743 1.50 +CUF F1 C11 C12 119.757 1.50 +CUF C10 C11 C12 121.500 1.50 +CUF C11 C12 C13 119.235 1.50 +CUF C11 C12 H6 120.810 1.50 +CUF C13 C12 H6 119.956 1.50 +CUF N2 C13 C8 119.008 3.00 +CUF N2 C13 C12 121.727 3.00 +CUF C8 C13 C12 119.266 1.50 +CUF N2 C14 C15 121.984 1.50 +CUF N2 C14 H7 119.262 1.79 +CUF C15 C14 H7 118.753 1.73 +CUF C14 C15 C16 120.171 1.50 +CUF C14 C15 C20 120.210 3.00 +CUF C16 C15 C20 119.618 2.74 +CUF C15 C16 C17 122.393 1.50 +CUF C15 C16 H8 118.748 1.50 +CUF C17 C16 H8 118.859 1.50 +CUF C16 C17 C18 119.915 1.50 +CUF C16 C17 H9 120.067 1.50 +CUF C18 C17 H9 120.019 1.50 +CUF O4 C18 C17 119.763 3.00 +CUF O4 C18 C19 119.398 3.00 +CUF C17 C18 C19 120.838 1.50 +CUF C18 C19 C20 120.238 1.50 +CUF C18 C19 H10 120.423 1.50 +CUF C20 C19 H10 119.339 1.50 +CUF O2 C20 C15 121.716 2.77 +CUF O2 C20 C19 121.286 2.94 +CUF C15 C20 C19 116.997 1.50 +CUF O3 C21 C22 108.514 3.00 +CUF O3 C21 H11 109.717 1.50 +CUF O3 C21 H12 109.717 1.50 +CUF C22 C21 H11 109.965 1.50 +CUF C22 C21 H12 109.965 1.50 +CUF H11 C21 H12 108.980 1.50 +CUF N3 C22 C21 113.769 2.82 +CUF N3 C22 H13 108.706 1.50 +CUF N3 C22 H14 108.706 1.50 +CUF C21 C22 H13 108.524 1.50 +CUF C21 C22 H14 108.524 1.50 +CUF H13 C22 H14 107.982 1.50 +CUF N3 C23 C24 111.067 1.50 +CUF N3 C23 H15 109.222 1.50 +CUF N3 C23 H16 109.222 1.50 +CUF C24 C23 H15 109.570 1.50 +CUF C24 C23 H16 109.570 1.50 +CUF H15 C23 H16 108.220 1.50 +CUF C23 C24 C25 111.106 1.50 +CUF C23 C24 H17 109.342 1.50 +CUF C23 C24 H18 109.342 1.50 +CUF C25 C24 H17 109.441 1.50 +CUF C25 C24 H18 109.441 1.50 +CUF H17 C24 H18 107.996 1.76 +CUF C24 C25 C26 110.188 1.50 +CUF C24 C25 H19 109.593 1.50 +CUF C24 C25 H20 109.593 1.50 +CUF C26 C25 H19 109.593 1.50 +CUF C26 C25 H20 109.593 1.50 +CUF H19 C25 H20 108.037 1.50 +CUF C25 C26 C27 111.106 1.50 +CUF C25 C26 H21 109.441 1.50 +CUF C25 C26 H22 109.441 1.50 +CUF C27 C26 H21 109.342 1.50 +CUF C27 C26 H22 109.342 1.50 +CUF H21 C26 H22 107.996 1.76 +CUF N3 C27 C26 111.067 1.50 +CUF N3 C27 H23 109.222 1.50 +CUF N3 C27 H24 109.222 1.50 +CUF C26 C27 H23 109.570 1.50 +CUF C26 C27 H24 109.570 1.50 +CUF H23 C27 H24 108.220 1.50 +CUF O4 C28 C29 108.514 3.00 +CUF O4 C28 H25 109.717 1.50 +CUF O4 C28 H26 109.717 1.50 +CUF C29 C28 H25 109.965 1.50 +CUF C29 C28 H26 109.965 1.50 +CUF H25 C28 H26 108.980 1.50 +CUF N4 C29 C28 113.769 2.82 +CUF N4 C29 H27 108.706 1.50 +CUF N4 C29 H28 108.706 1.50 +CUF C28 C29 H27 108.524 1.50 +CUF C28 C29 H28 108.524 1.50 +CUF H27 C29 H28 107.982 1.50 +CUF N4 C30 C31 111.067 1.50 +CUF N4 C30 H29 109.222 1.50 +CUF N4 C30 H30 109.222 1.50 +CUF C31 C30 H29 109.570 1.50 +CUF C31 C30 H30 109.570 1.50 +CUF H29 C30 H30 108.220 1.50 +CUF C30 C31 C32 111.106 1.50 +CUF C30 C31 H31 109.342 1.50 +CUF C30 C31 H32 109.342 1.50 +CUF C32 C31 H31 109.441 1.50 +CUF C32 C31 H32 109.441 1.50 +CUF H31 C31 H32 107.996 1.76 +CUF C31 C32 C33 110.188 1.50 +CUF C31 C32 H33 109.593 1.50 +CUF C31 C32 H34 109.593 1.50 +CUF C33 C32 H33 109.593 1.50 +CUF C33 C32 H34 109.593 1.50 +CUF H33 C32 H34 108.037 1.50 +CUF C32 C33 C34 111.106 1.50 +CUF C32 C33 H35 109.441 1.50 +CUF C32 C33 H36 109.441 1.50 +CUF C34 C33 H35 109.342 1.50 +CUF C34 C33 H36 109.342 1.50 +CUF H35 C33 H36 107.996 1.76 +CUF N4 C34 C33 111.067 1.50 +CUF N4 C34 H37 109.222 1.50 +CUF N4 C34 H38 109.222 1.50 +CUF C33 C34 H37 109.570 1.50 +CUF C33 C34 H38 109.570 1.50 +CUF H37 C34 H38 108.220 1.50 +CUF O1 CU1 N2 170.328 5.858 +CUF O1 CU1 N1 93.118 4.93 +CUF O1 CU1 O2 87.711 5.803 +CUF N2 CU1 N1 86.624 6.179 +CUF N2 CU1 O2 93.118 4.93 +CUF N1 CU1 O2 170.328 5.858 loop_ _chem_comp_tor.comp_id @@ -393,295 +473,181 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUF P_sp2_sp2_1 C13 C8 C9 C10 0.000 10.00 2 -CUF P_sp2_sp2_2 C13 C8 C9 H5 180.000 10.00 2 -CUF P_sp2_sp2_3 N1 C8 C9 C10 180.000 10.00 2 -CUF P_sp2_sp2_4 N1 C8 C9 H5 0.000 10.00 2 -CUF P_sp2_sp2_5 C11 C10 C9 C8 0.000 10.00 2 -CUF P_sp2_sp2_6 C11 C10 C9 H5 180.000 10.00 2 -CUF P_sp2_sp2_7 F2 C10 C9 C8 180.000 10.00 2 -CUF P_sp2_sp2_8 F2 C10 C9 H5 0.000 10.00 2 -CUF P_sp2_sp2_9 C9 C10 C11 C12 0.000 10.00 2 -CUF P_sp2_sp2_10 C9 C10 C11 F1 180.000 10.00 2 -CUF P_sp2_sp2_11 F2 C10 C11 C12 180.000 10.00 2 -CUF P_sp2_sp2_12 F2 C10 C11 F1 0.000 10.00 2 -CUF P_sp2_sp2_13 C10 C11 C12 C13 0.000 10.00 2 -CUF P_sp2_sp2_14 C10 C11 C12 H6 180.000 10.00 2 -CUF P_sp2_sp2_15 F1 C11 C12 C13 180.000 10.00 2 -CUF P_sp2_sp2_16 F1 C11 C12 H6 0.000 10.00 2 -CUF P_sp2_sp2_17 C11 C12 C13 C8 0.000 10.00 2 -CUF P_sp2_sp2_18 C11 C12 C13 N2 180.000 10.00 2 -CUF P_sp2_sp2_19 H6 C12 C13 C8 180.000 10.00 2 -CUF P_sp2_sp2_20 H6 C12 C13 N2 0.000 10.00 2 -CUF sp2_sp2_1 C13 C8 N1 CU1 0.000 5.00 2 -CUF sp2_sp2_2 C13 C8 N1 C7 180.000 5.00 2 -CUF sp2_sp2_3 C9 C8 N1 CU1 180.000 5.00 2 -CUF sp2_sp2_4 C9 C8 N1 C7 0.000 5.00 2 -CUF P_sp2_sp2_21 N2 C13 C8 N1 0.000 10.00 2 -CUF P_sp2_sp2_22 N2 C13 C8 C9 180.000 10.00 2 -CUF P_sp2_sp2_23 C12 C13 C8 N1 180.000 10.00 2 -CUF P_sp2_sp2_24 C12 C13 C8 C9 0.000 10.00 2 -CUF sp2_sp2_5 C8 C13 N2 CU1 0.000 5.00 2 -CUF sp2_sp2_6 C8 C13 N2 C14 180.000 5.00 2 -CUF sp2_sp2_7 C12 C13 N2 CU1 180.000 5.00 2 -CUF sp2_sp2_8 C12 C13 N2 C14 0.000 5.00 2 -CUF other_tor_1 O2 CU1 N2 C14 0.000 10.00 1 -CUF other_tor_2 O2 CU1 N2 C13 180.000 10.00 1 -CUF other_tor_3 O1 CU1 O2 C20 90.000 10.00 1 -CUF sp2_sp2_9 C15 C20 O2 CU1 0.000 5.00 2 -CUF sp2_sp2_10 C19 C20 O2 CU1 180.000 5.00 2 -CUF P_sp2_sp2_25 C14 C15 C20 O2 0.000 10.00 2 -CUF P_sp2_sp2_26 C14 C15 C20 C19 180.000 10.00 2 -CUF P_sp2_sp2_27 C16 C15 C20 O2 180.000 10.00 2 -CUF P_sp2_sp2_28 C16 C15 C20 C19 0.000 10.00 2 -CUF sp2_sp2_11 N2 C14 C15 C20 0.000 5.00 2 -CUF sp2_sp2_12 N2 C14 C15 C16 180.000 5.00 2 -CUF sp2_sp2_13 H7 C14 C15 C20 180.000 5.00 2 -CUF sp2_sp2_14 H7 C14 C15 C16 0.000 5.00 2 -CUF sp2_sp2_15 C15 C14 N2 CU1 0.000 5.00 2 -CUF sp2_sp2_16 C15 C14 N2 C13 180.000 5.00 2 -CUF sp2_sp2_17 H7 C14 N2 CU1 180.000 5.00 2 -CUF sp2_sp2_18 H7 C14 N2 C13 0.000 5.00 2 -CUF P_sp2_sp2_29 C20 C15 C16 C17 0.000 10.00 2 -CUF P_sp2_sp2_30 C20 C15 C16 H8 180.000 10.00 2 -CUF P_sp2_sp2_31 C14 C15 C16 C17 180.000 10.00 2 -CUF P_sp2_sp2_32 C14 C15 C16 H8 0.000 10.00 2 -CUF P_sp2_sp2_33 C15 C16 C17 C18 0.000 10.00 2 -CUF P_sp2_sp2_34 C15 C16 C17 H9 180.000 10.00 2 -CUF P_sp2_sp2_35 H8 C16 C17 C18 180.000 10.00 2 -CUF P_sp2_sp2_36 H8 C16 C17 H9 0.000 10.00 2 -CUF P_sp2_sp2_37 C16 C17 C18 C19 0.000 10.00 2 -CUF P_sp2_sp2_38 C16 C17 C18 O4 180.000 10.00 2 -CUF P_sp2_sp2_39 H9 C17 C18 C19 180.000 10.00 2 -CUF P_sp2_sp2_40 H9 C17 C18 O4 0.000 10.00 2 -CUF P_sp2_sp2_41 C17 C18 C19 C20 0.000 10.00 2 -CUF P_sp2_sp2_42 C17 C18 C19 H10 180.000 10.00 2 -CUF P_sp2_sp2_43 O4 C18 C19 C20 180.000 10.00 2 -CUF P_sp2_sp2_44 O4 C18 C19 H10 0.000 10.00 2 -CUF P_sp2_sp2_45 C18 C19 C20 C15 0.000 10.00 2 -CUF P_sp2_sp2_46 C18 C19 C20 O2 180.000 10.00 2 -CUF P_sp2_sp2_47 H10 C19 C20 C15 180.000 10.00 2 -CUF P_sp2_sp2_48 H10 C19 C20 O2 0.000 10.00 2 -CUF P_sp2_sp2_49 C6 C1 C2 C3 0.000 10.00 2 -CUF P_sp2_sp2_50 C6 C1 C2 H1 180.000 10.00 2 -CUF P_sp2_sp2_51 O1 C1 C2 C3 180.000 10.00 2 -CUF P_sp2_sp2_52 O1 C1 C2 H1 0.000 10.00 2 -CUF P_sp2_sp2_53 C1 C2 C3 C4 0.000 10.00 2 -CUF P_sp2_sp2_54 C1 C2 C3 O3 180.000 10.00 2 -CUF P_sp2_sp2_55 H1 C2 C3 C4 180.000 10.00 2 -CUF P_sp2_sp2_56 H1 C2 C3 O3 0.000 10.00 2 -CUF P_sp2_sp2_57 C2 C3 C4 C5 0.000 10.00 2 -CUF P_sp2_sp2_58 C2 C3 C4 H2 180.000 10.00 2 -CUF P_sp2_sp2_59 O3 C3 C4 C5 180.000 10.00 2 -CUF P_sp2_sp2_60 O3 C3 C4 H2 0.000 10.00 2 -CUF P_sp2_sp2_61 C3 C4 C5 C6 0.000 10.00 2 -CUF P_sp2_sp2_62 C3 C4 C5 H3 180.000 10.00 2 -CUF P_sp2_sp2_63 H2 C4 C5 C6 180.000 10.00 2 -CUF P_sp2_sp2_64 H2 C4 C5 H3 0.000 10.00 2 -CUF P_sp2_sp2_65 C4 C5 C6 C1 0.000 10.00 2 -CUF P_sp2_sp2_66 C4 C5 C6 C7 180.000 10.00 2 -CUF P_sp2_sp2_67 H3 C5 C6 C1 180.000 10.00 2 -CUF P_sp2_sp2_68 H3 C5 C6 C7 0.000 10.00 2 -CUF sp2_sp2_19 C6 C1 O1 CU1 0.000 5.00 2 -CUF sp2_sp2_20 C2 C1 O1 CU1 180.000 5.00 2 -CUF other_tor_4 O2 CU1 O1 C1 90.000 10.00 1 -CUF other_tor_5 O2 CU1 N1 C7 90.000 10.00 1 -CUF other_tor_6 O2 CU1 N1 C8 -90.000 10.00 1 -CUF sp2_sp2_21 C6 C7 N1 CU1 0.000 5.00 2 -CUF sp2_sp2_22 C6 C7 N1 C8 180.000 5.00 2 -CUF sp2_sp2_23 H4 C7 N1 CU1 180.000 5.00 2 -CUF sp2_sp2_24 H4 C7 N1 C8 0.000 5.00 2 -CUF sp2_sp2_25 C1 C6 C7 N1 0.000 5.00 2 -CUF sp2_sp2_26 C1 C6 C7 H4 180.000 5.00 2 -CUF sp2_sp2_27 C5 C6 C7 N1 180.000 5.00 2 -CUF sp2_sp2_28 C5 C6 C7 H4 0.000 5.00 2 -CUF sp3_sp3_1 C24 C23 N3 C27 60.000 10.00 3 -CUF sp3_sp3_2 C24 C23 N3 C22 180.000 10.00 3 -CUF sp3_sp3_3 H15 C23 N3 C27 -60.000 10.00 3 -CUF sp3_sp3_4 H15 C23 N3 C22 60.000 10.00 3 -CUF sp3_sp3_5 H16 C23 N3 C27 180.000 10.00 3 -CUF sp3_sp3_6 H16 C23 N3 C22 -60.000 10.00 3 -CUF sp3_sp3_7 N3 C23 C24 C25 -60.000 10.00 3 -CUF sp3_sp3_8 N3 C23 C24 H17 60.000 10.00 3 -CUF sp3_sp3_9 N3 C23 C24 H18 180.000 10.00 3 -CUF sp3_sp3_10 H15 C23 C24 C25 180.000 10.00 3 -CUF sp3_sp3_11 H15 C23 C24 H17 -60.000 10.00 3 -CUF sp3_sp3_12 H15 C23 C24 H18 60.000 10.00 3 -CUF sp3_sp3_13 H16 C23 C24 C25 60.000 10.00 3 -CUF sp3_sp3_14 H16 C23 C24 H17 180.000 10.00 3 -CUF sp3_sp3_15 H16 C23 C24 H18 -60.000 10.00 3 -CUF sp3_sp3_16 C23 C24 C25 C26 60.000 10.00 3 -CUF sp3_sp3_17 C23 C24 C25 H19 180.000 10.00 3 -CUF sp3_sp3_18 C23 C24 C25 H20 -60.000 10.00 3 -CUF sp3_sp3_19 H17 C24 C25 C26 -60.000 10.00 3 -CUF sp3_sp3_20 H17 C24 C25 H19 60.000 10.00 3 -CUF sp3_sp3_21 H17 C24 C25 H20 180.000 10.00 3 -CUF sp3_sp3_22 H18 C24 C25 C26 180.000 10.00 3 -CUF sp3_sp3_23 H18 C24 C25 H19 -60.000 10.00 3 -CUF sp3_sp3_24 H18 C24 C25 H20 60.000 10.00 3 -CUF sp3_sp3_25 C24 C25 C26 C27 -60.000 10.00 3 -CUF sp3_sp3_26 C24 C25 C26 H21 60.000 10.00 3 -CUF sp3_sp3_27 C24 C25 C26 H22 180.000 10.00 3 -CUF sp3_sp3_28 H19 C25 C26 C27 180.000 10.00 3 -CUF sp3_sp3_29 H19 C25 C26 H21 -60.000 10.00 3 -CUF sp3_sp3_30 H19 C25 C26 H22 60.000 10.00 3 -CUF sp3_sp3_31 H20 C25 C26 C27 60.000 10.00 3 -CUF sp3_sp3_32 H20 C25 C26 H21 180.000 10.00 3 -CUF sp3_sp3_33 H20 C25 C26 H22 -60.000 10.00 3 -CUF sp3_sp3_34 C25 C26 C27 N3 60.000 10.00 3 -CUF sp3_sp3_35 C25 C26 C27 H23 180.000 10.00 3 -CUF sp3_sp3_36 C25 C26 C27 H24 -60.000 10.00 3 -CUF sp3_sp3_37 H21 C26 C27 N3 -60.000 10.00 3 -CUF sp3_sp3_38 H21 C26 C27 H23 60.000 10.00 3 -CUF sp3_sp3_39 H21 C26 C27 H24 180.000 10.00 3 -CUF sp3_sp3_40 H22 C26 C27 N3 180.000 10.00 3 -CUF sp3_sp3_41 H22 C26 C27 H23 -60.000 10.00 3 -CUF sp3_sp3_42 H22 C26 C27 H24 60.000 10.00 3 -CUF sp3_sp3_43 C31 C30 N4 C34 60.000 10.00 3 -CUF sp3_sp3_44 C31 C30 N4 C29 180.000 10.00 3 -CUF sp3_sp3_45 H29 C30 N4 C34 -60.000 10.00 3 -CUF sp3_sp3_46 H29 C30 N4 C29 60.000 10.00 3 -CUF sp3_sp3_47 H30 C30 N4 C34 180.000 10.00 3 -CUF sp3_sp3_48 H30 C30 N4 C29 -60.000 10.00 3 -CUF sp3_sp3_49 N4 C30 C31 C32 -60.000 10.00 3 -CUF sp3_sp3_50 N4 C30 C31 H31 60.000 10.00 3 -CUF sp3_sp3_51 N4 C30 C31 H32 180.000 10.00 3 -CUF sp3_sp3_52 H29 C30 C31 C32 180.000 10.00 3 -CUF sp3_sp3_53 H29 C30 C31 H31 -60.000 10.00 3 -CUF sp3_sp3_54 H29 C30 C31 H32 60.000 10.00 3 -CUF sp3_sp3_55 H30 C30 C31 C32 60.000 10.00 3 -CUF sp3_sp3_56 H30 C30 C31 H31 180.000 10.00 3 -CUF sp3_sp3_57 H30 C30 C31 H32 -60.000 10.00 3 -CUF sp3_sp3_58 C30 C31 C32 C33 60.000 10.00 3 -CUF sp3_sp3_59 C30 C31 C32 H33 180.000 10.00 3 -CUF sp3_sp3_60 C30 C31 C32 H34 -60.000 10.00 3 -CUF sp3_sp3_61 H31 C31 C32 C33 -60.000 10.00 3 -CUF sp3_sp3_62 H31 C31 C32 H33 60.000 10.00 3 -CUF sp3_sp3_63 H31 C31 C32 H34 180.000 10.00 3 -CUF sp3_sp3_64 H32 C31 C32 C33 180.000 10.00 3 -CUF sp3_sp3_65 H32 C31 C32 H33 -60.000 10.00 3 -CUF sp3_sp3_66 H32 C31 C32 H34 60.000 10.00 3 -CUF sp3_sp3_67 C31 C32 C33 C34 -60.000 10.00 3 -CUF sp3_sp3_68 C31 C32 C33 H35 60.000 10.00 3 -CUF sp3_sp3_69 C31 C32 C33 H36 180.000 10.00 3 -CUF sp3_sp3_70 H33 C32 C33 C34 180.000 10.00 3 -CUF sp3_sp3_71 H33 C32 C33 H35 -60.000 10.00 3 -CUF sp3_sp3_72 H33 C32 C33 H36 60.000 10.00 3 -CUF sp3_sp3_73 H34 C32 C33 C34 60.000 10.00 3 -CUF sp3_sp3_74 H34 C32 C33 H35 180.000 10.00 3 -CUF sp3_sp3_75 H34 C32 C33 H36 -60.000 10.00 3 -CUF sp3_sp3_76 C32 C33 C34 N4 60.000 10.00 3 -CUF sp3_sp3_77 C32 C33 C34 H37 180.000 10.00 3 -CUF sp3_sp3_78 C32 C33 C34 H38 -60.000 10.00 3 -CUF sp3_sp3_79 H35 C33 C34 N4 -60.000 10.00 3 -CUF sp3_sp3_80 H35 C33 C34 H37 60.000 10.00 3 -CUF sp3_sp3_81 H35 C33 C34 H38 180.000 10.00 3 -CUF sp3_sp3_82 H36 C33 C34 N4 180.000 10.00 3 -CUF sp3_sp3_83 H36 C33 C34 H37 -60.000 10.00 3 -CUF sp3_sp3_84 H36 C33 C34 H38 60.000 10.00 3 -CUF P_sp2_sp2_69 O1 C1 C6 C7 0.000 10.00 2 -CUF P_sp2_sp2_70 O1 C1 C6 C5 180.000 10.00 2 -CUF P_sp2_sp2_71 C2 C1 C6 C7 180.000 10.00 2 -CUF P_sp2_sp2_72 C2 C1 C6 C5 0.000 10.00 2 -CUF sp2_sp2_29 C2 C3 O3 C21 180.000 5.00 2 -CUF sp2_sp2_30 C4 C3 O3 C21 0.000 5.00 2 -CUF sp3_sp3_85 C21 C22 N3 C23 180.000 10.00 3 -CUF sp3_sp3_86 C21 C22 N3 C27 -60.000 10.00 3 -CUF sp3_sp3_87 H13 C22 N3 C23 60.000 10.00 3 -CUF sp3_sp3_88 H13 C22 N3 C27 180.000 10.00 3 -CUF sp3_sp3_89 H14 C22 N3 C23 -60.000 10.00 3 -CUF sp3_sp3_90 H14 C22 N3 C27 60.000 10.00 3 -CUF sp3_sp3_91 C26 C27 N3 C23 180.000 10.00 3 -CUF sp3_sp3_92 C26 C27 N3 C22 -60.000 10.00 3 -CUF sp3_sp3_93 H23 C27 N3 C23 60.000 10.00 3 -CUF sp3_sp3_94 H23 C27 N3 C22 180.000 10.00 3 -CUF sp3_sp3_95 H24 C27 N3 C23 -60.000 10.00 3 -CUF sp3_sp3_96 H24 C27 N3 C22 60.000 10.00 3 -CUF sp3_sp3_97 C22 C21 O3 C3 180.000 10.00 3 -CUF sp3_sp3_98 H11 C21 O3 C3 -60.000 10.00 3 -CUF sp3_sp3_99 H12 C21 O3 C3 60.000 10.00 3 -CUF sp3_sp3_100 C28 C29 N4 C30 180.000 10.00 3 -CUF sp3_sp3_101 C28 C29 N4 C34 -60.000 10.00 3 -CUF sp3_sp3_102 H27 C29 N4 C30 60.000 10.00 3 -CUF sp3_sp3_103 H27 C29 N4 C34 180.000 10.00 3 -CUF sp3_sp3_104 H28 C29 N4 C30 -60.000 10.00 3 -CUF sp3_sp3_105 H28 C29 N4 C34 60.000 10.00 3 -CUF sp3_sp3_106 C33 C34 N4 C30 180.000 10.00 3 -CUF sp3_sp3_107 C33 C34 N4 C29 -60.000 10.00 3 -CUF sp3_sp3_108 H37 C34 N4 C30 60.000 10.00 3 -CUF sp3_sp3_109 H37 C34 N4 C29 180.000 10.00 3 -CUF sp3_sp3_110 H38 C34 N4 C30 -60.000 10.00 3 -CUF sp3_sp3_111 H38 C34 N4 C29 60.000 10.00 3 -CUF sp2_sp2_31 C17 C18 O4 C28 180.000 5.00 2 -CUF sp2_sp2_32 C19 C18 O4 C28 0.000 5.00 2 -CUF sp3_sp3_112 C29 C28 O4 C18 180.000 10.00 3 -CUF sp3_sp3_113 H25 C28 O4 C18 -60.000 10.00 3 -CUF sp3_sp3_114 H26 C28 O4 C18 60.000 10.00 3 -CUF sp3_sp3_115 O3 C21 C22 N3 180.000 10.00 3 -CUF sp3_sp3_116 O3 C21 C22 H13 -60.000 10.00 3 -CUF sp3_sp3_117 O3 C21 C22 H14 60.000 10.00 3 -CUF sp3_sp3_118 H11 C21 C22 N3 60.000 10.00 3 -CUF sp3_sp3_119 H11 C21 C22 H13 180.000 10.00 3 -CUF sp3_sp3_120 H11 C21 C22 H14 -60.000 10.00 3 -CUF sp3_sp3_121 H12 C21 C22 N3 -60.000 10.00 3 -CUF sp3_sp3_122 H12 C21 C22 H13 60.000 10.00 3 -CUF sp3_sp3_123 H12 C21 C22 H14 180.000 10.00 3 -CUF sp3_sp3_124 O4 C28 C29 N4 180.000 10.00 3 -CUF sp3_sp3_125 O4 C28 C29 H27 -60.000 10.00 3 -CUF sp3_sp3_126 O4 C28 C29 H28 60.000 10.00 3 -CUF sp3_sp3_127 H25 C28 C29 N4 60.000 10.00 3 -CUF sp3_sp3_128 H25 C28 C29 H27 180.000 10.00 3 -CUF sp3_sp3_129 H25 C28 C29 H28 -60.000 10.00 3 -CUF sp3_sp3_130 H26 C28 C29 N4 -60.000 10.00 3 -CUF sp3_sp3_131 H26 C28 C29 H27 60.000 10.00 3 -CUF sp3_sp3_132 H26 C28 C29 H28 180.000 10.00 3 +CUF const_61 C2 C1 C6 C5 0.000 0.0 1 +CUF const_64 O1 C1 C6 C7 0.000 0.0 1 +CUF const_41 C6 C1 C2 C3 0.000 0.0 1 +CUF const_44 O1 C1 C2 H1 0.000 0.0 1 +CUF sp3_sp3_97 C22 C21 O3 C3 180.000 20.0 3 +CUF const_53 C3 C4 C5 C6 0.000 0.0 1 +CUF const_56 H2 C4 C5 H3 0.000 0.0 1 +CUF sp3_sp3_101 C28 C29 N4 C30 -60.000 10.0 3 +CUF sp3_sp3_44 C31 C30 N4 C29 180.000 10.0 3 +CUF sp3_sp3_107 C33 C34 N4 C29 -60.000 10.0 3 +CUF sp2_sp2_75 C17 C18 O4 C28 180.000 5.0 2 +CUF sp3_sp3_112 C29 C28 O4 C18 180.000 20.0 3 +CUF const_57 C4 C5 C6 C1 0.000 0.0 1 +CUF const_60 H3 C5 C6 C7 0.000 0.0 1 +CUF sp2_sp2_77 C1 C6 C7 N1 180.000 5.0 2 +CUF sp2_sp2_80 C5 C6 C7 H4 180.000 5.0 2 +CUF const_sp2_sp2_1 C13 C8 C9 C10 0.000 0.0 1 +CUF const_sp2_sp2_4 N1 C8 C9 H5 0.000 0.0 1 +CUF const_81 C12 C13 C8 C9 0.000 0.0 1 +CUF const_84 N2 C13 C8 N1 0.000 0.0 1 +CUF const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +CUF const_sp2_sp2_8 F2 C10 C9 H5 0.000 0.0 1 +CUF const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 +CUF const_12 F2 C10 C11 F1 0.000 0.0 1 +CUF const_13 C10 C11 C12 C13 0.000 0.0 1 +CUF const_16 F1 C11 C12 H6 0.000 0.0 1 +CUF const_17 C11 C12 C13 C8 0.000 0.0 1 +CUF const_20 H6 C12 C13 N2 0.000 0.0 1 +CUF sp2_sp2_85 N2 C14 C15 C16 180.000 5.0 2 +CUF sp2_sp2_88 H7 C14 C15 C20 180.000 5.0 2 +CUF const_21 C20 C15 C16 C17 0.000 0.0 1 +CUF const_24 C14 C15 C16 H8 0.000 0.0 1 +CUF const_89 C16 C15 C20 C19 0.000 0.0 1 +CUF const_92 C14 C15 C20 O2 0.000 0.0 1 +CUF const_25 C15 C16 C17 C18 0.000 0.0 1 +CUF const_28 H8 C16 C17 H9 0.000 0.0 1 +CUF const_29 C16 C17 C18 C19 0.000 0.0 1 +CUF const_32 H9 C17 C18 O4 0.000 0.0 1 +CUF const_33 C17 C18 C19 C20 0.000 0.0 1 +CUF const_36 O4 C18 C19 H10 0.000 0.0 1 +CUF const_37 C18 C19 C20 C15 0.000 0.0 1 +CUF const_40 H10 C19 C20 O2 0.000 0.0 1 +CUF sp2_sp2_65 C6 C7 N1 C8 180.000 5.0 2 +CUF sp2_sp2_67 C9 C8 N1 C7 180.000 5.0 2 +CUF sp3_sp3_115 O3 C21 C22 N3 180.000 10.0 3 +CUF sp3_sp3_7 N3 C23 C24 C25 -60.000 10.0 3 +CUF sp3_sp3_16 C23 C24 C25 C26 60.000 10.0 3 +CUF sp3_sp3_25 C24 C25 C26 C27 -60.000 10.0 3 +CUF sp3_sp3_34 C25 C26 C27 N3 60.000 10.0 3 +CUF sp3_sp3_124 O4 C28 C29 N4 180.000 10.0 3 +CUF sp3_sp3_49 N4 C30 C31 C32 -60.000 10.0 3 +CUF sp3_sp3_58 C30 C31 C32 C33 60.000 10.0 3 +CUF sp3_sp3_67 C31 C32 C33 C34 -60.000 10.0 3 +CUF sp3_sp3_76 C32 C33 C34 N4 60.000 10.0 3 +CUF const_45 C1 C2 C3 C4 0.000 0.0 1 +CUF const_48 H1 C2 C3 O3 0.000 0.0 1 +CUF sp2_sp2_69 C8 C13 N2 C14 180.000 5.0 2 +CUF sp2_sp2_71 C15 C14 N2 C13 180.000 5.0 2 +CUF sp2_sp2_73 C2 C3 O3 C21 180.000 5.0 2 +CUF const_49 C2 C3 C4 C5 0.000 0.0 1 +CUF const_52 O3 C3 C4 H2 0.000 0.0 1 +CUF sp3_sp3_86 C21 C22 N3 C23 -60.000 10.0 3 +CUF sp3_sp3_2 C24 C23 N3 C22 180.000 10.0 3 +CUF sp3_sp3_92 C26 C27 N3 C22 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CUF chir_1 N3 C22 C23 C27 both +CUF chir_2 N4 C29 C30 C34 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CUF plan-1 C1 0.020 -CUF plan-1 C2 0.020 -CUF plan-1 C3 0.020 -CUF plan-1 C4 0.020 -CUF plan-1 C5 0.020 -CUF plan-1 C6 0.020 -CUF plan-1 C7 0.020 -CUF plan-1 H1 0.020 -CUF plan-1 H2 0.020 -CUF plan-1 H3 0.020 -CUF plan-1 O1 0.020 -CUF plan-1 O3 0.020 -CUF plan-2 C6 0.020 -CUF plan-2 C7 0.020 -CUF plan-2 H4 0.020 -CUF plan-2 N1 0.020 -CUF plan-3 C10 0.020 -CUF plan-3 C11 0.020 -CUF plan-3 C12 0.020 -CUF plan-3 C13 0.020 -CUF plan-3 C8 0.020 -CUF plan-3 C9 0.020 -CUF plan-3 F1 0.020 -CUF plan-3 F2 0.020 -CUF plan-3 H5 0.020 -CUF plan-3 H6 0.020 -CUF plan-3 N1 0.020 -CUF plan-3 N2 0.020 -CUF plan-4 C14 0.020 -CUF plan-4 C15 0.020 -CUF plan-4 H7 0.020 -CUF plan-4 N2 0.020 +CUF plan-1 C1 0.020 +CUF plan-1 C2 0.020 +CUF plan-1 C3 0.020 +CUF plan-1 C4 0.020 +CUF plan-1 C5 0.020 +CUF plan-1 C6 0.020 +CUF plan-1 C7 0.020 +CUF plan-1 H1 0.020 +CUF plan-1 H2 0.020 +CUF plan-1 H3 0.020 +CUF plan-1 O1 0.020 +CUF plan-1 O3 0.020 +CUF plan-2 C10 0.020 +CUF plan-2 C11 0.020 +CUF plan-2 C12 0.020 +CUF plan-2 C13 0.020 +CUF plan-2 C8 0.020 +CUF plan-2 C9 0.020 +CUF plan-2 F1 0.020 +CUF plan-2 F2 0.020 +CUF plan-2 H5 0.020 +CUF plan-2 H6 0.020 +CUF plan-2 N1 0.020 +CUF plan-2 N2 0.020 +CUF plan-3 C14 0.020 +CUF plan-3 C15 0.020 +CUF plan-3 C16 0.020 +CUF plan-3 C17 0.020 +CUF plan-3 C18 0.020 +CUF plan-3 C19 0.020 +CUF plan-3 C20 0.020 +CUF plan-3 H10 0.020 +CUF plan-3 H8 0.020 +CUF plan-3 H9 0.020 +CUF plan-3 O2 0.020 +CUF plan-3 O4 0.020 +CUF plan-4 C6 0.020 +CUF plan-4 C7 0.020 +CUF plan-4 H4 0.020 +CUF plan-4 N1 0.020 CUF plan-5 C14 0.020 CUF plan-5 C15 0.020 -CUF plan-5 C16 0.020 -CUF plan-5 C17 0.020 -CUF plan-5 C18 0.020 -CUF plan-5 C19 0.020 -CUF plan-5 C20 0.020 -CUF plan-5 H10 0.020 -CUF plan-5 H8 0.020 -CUF plan-5 H9 0.020 -CUF plan-5 O2 0.020 -CUF plan-5 O4 0.020 +CUF plan-5 H7 0.020 +CUF plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CUF ring-1 C1 YES +CUF ring-1 C2 YES +CUF ring-1 C3 YES +CUF ring-1 C4 YES +CUF ring-1 C5 YES +CUF ring-1 C6 YES +CUF ring-2 N4 NO +CUF ring-2 C30 NO +CUF ring-2 C31 NO +CUF ring-2 C32 NO +CUF ring-2 C33 NO +CUF ring-2 C34 NO +CUF ring-3 C8 YES +CUF ring-3 C9 YES +CUF ring-3 C10 YES +CUF ring-3 C11 YES +CUF ring-3 C12 YES +CUF ring-3 C13 YES +CUF ring-4 C15 YES +CUF ring-4 C16 YES +CUF ring-4 C17 YES +CUF ring-4 C18 YES +CUF ring-4 C19 YES +CUF ring-4 C20 YES +CUF ring-5 N3 NO +CUF ring-5 C23 NO +CUF ring-5 C24 NO +CUF ring-5 C25 NO +CUF ring-5 C26 NO +CUF ring-5 C27 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUF acedrg 290 "dictionary generator" +CUF acedrg_database 12 "data source" +CUF rdkit 2019.09.1 "Chemoinformatics tool" +CUF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUF servalcat 0.4.62 'optimization tool' diff --git a/c/CUK.cif b/c/CUK.cif new file mode 100644 index 0000000000..41db808e62 --- /dev/null +++ b/c/CUK.cif @@ -0,0 +1,243 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CUK CUK cuk NON-POLYMER 1 1 '.' + +data_comp_CUK +_chem_comp.id CUK +_chem_comp.name "[4Cu:2S] cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cu4 S2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2011-06-17 +_chem_comp.pdbx_modified_date 2011-08-05 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 318.314 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CUK +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 3SBP +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CUK S1 S1 S S 0 1 N N N N N N -45.827 36.136 1.692 S1 CUK 1 +CUK CU1 CU1 CU CU 0 0 N N N N N N -46.031 38.455 2.032 CU1 CUK 2 +CUK S2 S2 S S 0 1 N N N N N N -47.905 38.283 3.636 S2 CUK 3 +CUK CU2 CU2 CU CU 0 0 N N N N N N -44.499 36.977 0.170 CU2 CUK 4 +CUK CU3 CU3 CU CU 0 0 N N N N N N -43.932 36.473 2.796 CU3 CUK 5 +CUK CU4 CU4 CU CU 0 0 N N N N N N -47.243 35.745 3.672 CU4 CUK 6 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CUK CU2 S1 SING N N 1 2.34 0.14 2.34 0.14 +CUK S1 CU1 SING N N 2 2.24 0.04 2.24 0.04 +CUK S1 CU3 SING N N 3 2.22 0.08 2.22 0.08 +CUK S1 CU4 SING N N 4 2.34 0.14 2.34 0.14 +CUK CU1 S2 SING N N 5 2.24 0.04 2.24 0.04 +CUK S2 CU4 SING N N 6 2.34 0.14 2.34 0.14 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CUK InChI InChI 1.03 InChI=1S/4Cu.2S +CUK InChIKey InChI 1.03 PDBAWKBNXYUXTL-UHFFFAOYSA-N +CUK SMILES_CANONICAL CACTVS 3.370 "[Cu][S]1([Cu])[Cu]S[Cu]1" +CUK SMILES CACTVS 3.370 "[Cu][S]1([Cu])[Cu]S[Cu]1" +CUK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 S1[Cu]S([Cu]1)([Cu])[Cu] +CUK SMILES "OpenEye OEToolkits" 1.7.2 S1[Cu]S([Cu]1)([Cu])[Cu] + +_pdbx_chem_comp_identifier.comp_id CUK +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.7.2 +_pdbx_chem_comp_identifier.identifier (1-cuprio-1$l^{4},3-dithia-2$l^{2},4$l^{2}-dicupracyclobut-1-yl)copper + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CUK 'Create component' 2011-06-17 RCSB +CUK 'Other modification' 2011-08-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CUK S1 S 0.341 0.093 1 +CUK CU1 Cu -0.405 -1.209 2 +CUK S2 S -1.706 -0.462 3 +CUK CU2 Cu 1.642 -0.654 4 +CUK CU3 Cu 1.088 1.394 5 +CUK CU4 Cu -0.960 0.839 6 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CUK CU2 S1 SINGLE NONE 1 +CUK S1 CU1 SINGLE NONE 2 +CUK S1 CU3 SINGLE NONE 3 +CUK S1 CU4 SINGLE NONE 4 +CUK CU1 S2 SINGLE NONE 5 +CUK S2 CU4 SINGLE NONE 6 + +_pdbe_chem_comp_substructure.comp_id CUK +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Cu]S[Cu]1' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/2Cu.2S +_pdbe_chem_comp_substructure.substructure_inchikeys YEHCLVDPOZNWMK-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +CUK S1 S1 1 +CUK CU1 S1 1 +CUK S2 S1 1 +CUK CU4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id CUK +_pdbe_chem_comp_rdkit_properties.exactmw 315.663 +_pdbe_chem_comp_rdkit_properties.amw 318.318 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 6 +_pdbe_chem_comp_rdkit_properties.NumAtoms 6 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 66.384 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.286 +_pdbe_chem_comp_rdkit_properties.CrippenMR 15.182 +_pdbe_chem_comp_rdkit_properties.chi0v 7.422 +_pdbe_chem_comp_rdkit_properties.chi1v 9.135 +_pdbe_chem_comp_rdkit_properties.chi2v 18.545 +_pdbe_chem_comp_rdkit_properties.chi3v 18.545 +_pdbe_chem_comp_rdkit_properties.chi4v 13.846 +_pdbe_chem_comp_rdkit_properties.chi0n 2.023 +_pdbe_chem_comp_rdkit_properties.chi1n 0.739 +_pdbe_chem_comp_rdkit_properties.chi2n 0.121 +_pdbe_chem_comp_rdkit_properties.chi3n 0.121 +_pdbe_chem_comp_rdkit_properties.chi4n 0.033 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.778 +_pdbe_chem_comp_rdkit_properties.kappa1 6.892 +_pdbe_chem_comp_rdkit_properties.kappa2 2.576 +_pdbe_chem_comp_rdkit_properties.kappa3 1.948 +_pdbe_chem_comp_rdkit_properties.Phi 2.959 + +_pdbe_chem_comp_external_mappings.comp_id CUK +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id CUK + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +CUK S1 -0.095 -0.641 0.598 ETKDGv3 1 +CUK CU1 0.057 -0.054 1.499 ETKDGv3 2 +CUK S2 -0.197 1.772 -0.668 ETKDGv3 3 +CUK CU2 1.954 0.342 -0.318 ETKDGv3 4 +CUK CU3 0.149 -1.535 -0.788 ETKDGv3 5 +CUK CU4 -1.867 0.116 -0.322 ETKDGv3 6 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CUK S2 CU1 S1 122.874 9.229 +CUK S1 CU4 S2 65.86 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUK servalcat 0.4.62 'optimization tool' diff --git a/c/CUL.cif b/c/CUL.cif index d526626b2c..4820c843ae 100644 --- a/c/CUL.cif +++ b/c/CUL.cif @@ -7,59 +7,259 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUL CUL 'COPPER (II) CHLORIDE ' NON-POLYMER 3 3 . +CUL CUL cul NON-POLYMER 1 1 '.' data_comp_CUL +_chem_comp.id CUL +_chem_comp.name "COPPER (II) CHLORIDE" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAI +_chem_comp.formula "Cl2 Cu" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 134.452 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CUL +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1D40 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -CUL CL2 CL CL 0.000 0.000 0.000 0.000 -CUL CU CU CU 0.000 -1.638 0.000 -0.881 -CUL CL1 CL CL 0.000 -3.276 0.000 -1.762 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUL CL2 n/a CU START -CUL CU CL2 CL1 . -CUL CL1 CU . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CUL CU CU CU CU 0 0 N N N N N N 6.359 22.063 18.525 CU CUL 1 +CUL CL1 CL1 CL CL 0 0 N N N N N N 6.529 22.391 21.610 CL1 CUL 2 +CUL CL2 CL2 CL CL 0 0 N N N N N N 7.073 22.247 15.938 CL2 CUL 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUL CL1 CU single 2.475 0.020 2.475 0.020 -CUL CU CL2 single 2.475 0.020 2.475 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CUL CU CL1 SING N N 1 2.34 0.2 2.34 0.2 +CUL CU CL2 SING N N 2 2.34 0.2 2.34 0.2 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CUL SMILES ACDLabs 10.04 Cl[Cu]Cl +CUL SMILES_CANONICAL CACTVS 3.341 Cl[Cu]Cl +CUL SMILES CACTVS 3.341 Cl[Cu]Cl +CUL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cl[Cu]Cl +CUL SMILES "OpenEye OEToolkits" 1.5.0 Cl[Cu]Cl +CUL InChI InChI 1.03 InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2 +CUL InChIKey InChI 1.03 ORTQZVOHEJQUHG-UHFFFAOYSA-L + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +CUL "SYSTEMATIC NAME" ACDLabs 10.04 "copper(2+) dichloride" +CUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dichlorocopper + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CUL 'Create component' 1999-07-08 RCSB +CUL 'Modify descriptor' 2011-06-04 RCSB + +_pdbe_chem_comp_drugbank_details.comp_id CUL +_pdbe_chem_comp_drugbank_details.drugbank_id DB09131 +_pdbe_chem_comp_drugbank_details.type 'small molecule' +_pdbe_chem_comp_drugbank_details.name 'Cupric Chloride' +_pdbe_chem_comp_drugbank_details.description +'Cupric chloride, for injection, is a sterile, nonpyrogenic solution intended for use as an additive to solutions for Total Parenteral Nutrition (TPN).' +_pdbe_chem_comp_drugbank_details.cas_number 7447-39-4 +_pdbe_chem_comp_drugbank_details.mechanism_of_action +'The in vitro interaction of organic copper compounds with rat liver glutathione S-transferases was studied with reduced glutathione and 1-chloro-2,4-dinitrobenzene as substrates. Both organic and inorganic copper are spontaneously conjugated with glutathione, but interact with glutathione S-transferase by direct binding to these proteins.' + +loop_ +_pdbe_chem_comp_synonyms.comp_id +_pdbe_chem_comp_synonyms.name +_pdbe_chem_comp_synonyms.provenance +_pdbe_chem_comp_synonyms.type +CUL 'Copper chloride' DrugBank ? +CUL 'Copper(2+) chloride' DrugBank ? +CUL 'copper(II) chloride' DrugBank ? +CUL 'Cupric chloride anhydrous' DrugBank ? + +_pdbe_chem_comp_drugbank_classification.comp_id CUL +_pdbe_chem_comp_drugbank_classification.drugbank_id DB09131 +_pdbe_chem_comp_drugbank_classification.parent 'Transition metal chlorides' +_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds' +_pdbe_chem_comp_drugbank_classification.class 'Transition metal salts' +_pdbe_chem_comp_drugbank_classification.superclass 'Mixed metal/non-metal compounds' +_pdbe_chem_comp_drugbank_classification.description +'This compound belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.' + +loop_ +_pdbe_chem_comp_drugbank_targets.comp_id +_pdbe_chem_comp_drugbank_targets.drugbank_id +_pdbe_chem_comp_drugbank_targets.name +_pdbe_chem_comp_drugbank_targets.organism +_pdbe_chem_comp_drugbank_targets.uniprot_id +_pdbe_chem_comp_drugbank_targets.pharmacologically_active +_pdbe_chem_comp_drugbank_targets.ordinal +CUL DB09131 'Vitamin K-dependent protein C' Humans P04070 unknown 1 +CUL DB09131 Cystatin-B Humans P04080 unknown 2 + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CUL CU Cu 4.299 -0.375 1 +CUL CL1 Cl 5.598 0.375 2 +CUL CL2 Cl 3.000 0.375 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CUL CU CL1 SINGLE NONE 1 +CUL CU CL2 SINGLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id CUL +_pdbe_chem_comp_rdkit_properties.exactmw 132.867 +_pdbe_chem_comp_rdkit_properties.amw 134.452 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 33.717 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.377 +_pdbe_chem_comp_rdkit_properties.CrippenMR 11.706 +_pdbe_chem_comp_rdkit_properties.chi0v 3.511 +_pdbe_chem_comp_rdkit_properties.chi1v 2.819 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.057 +_pdbe_chem_comp_rdkit_properties.chi1n 0.228 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.099 +_pdbe_chem_comp_rdkit_properties.kappa1 4.099 +_pdbe_chem_comp_rdkit_properties.kappa2 3.099 +_pdbe_chem_comp_rdkit_properties.kappa3 3.099 +_pdbe_chem_comp_rdkit_properties.Phi 4.235 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +CUL UniChem DrugBank DB09131 +CUL UniChem PDBe CUL +CUL UniChem ChEBI 49553 +CUL UniChem eMolecules 475320 +CUL UniChem fdasrs P484053J2Y +CUL UniChem SureChEMBL SCHEMBL29276 +CUL UniChem ACTor 35121-64-3 +CUL UniChem ACTor 423724-63-4 +CUL UniChem ACTor 7447-39-4 +CUL UniChem DrugCentral 4530 +CUL UniChem BRENDA 347 +CUL UniChem ChemicalBook CB1397116 +CUL UniChem ChemicalBook CB8144722 +CUL UniChem 'Probes And Drugs' PD009039 +CUL UniChem 'EPA CompTox Dashboard' DTXSID7040449 +CUL UniChem eMolecules 881267 +CUL UniChem 'PubChem TPHARMA' 15219030 +CUL UniChem 'PubChem TPHARMA' 16117622 +CUL UniChem PubChem 169664 +CUL UniChem PubChem 24014 +CUL UniChem Nikkaji J43.795F loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -CUL CL2 CU CL1 180.000 3.000 +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +CUL CU -0.109 -0.684 -0.000 ETKDGv3 1 +CUL CL1 -1.685 0.515 -0.000 ETKDGv3 2 +CUL CL2 1.794 0.141 0.000 ETKDGv3 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CUL chir_01 CU CL2 CL1 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUL servalcat 0.4.62 'optimization tool' diff --git a/c/CUM.cif b/c/CUM.cif index 9ac4a52999..ee54fb8e65 100644 --- a/c/CUM.cif +++ b/c/CUM.cif @@ -7,24 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUM CUM 'CU(I)-S-MO(VI)(=O)OH CLUSTER ' NON-POLYMER 6 5 . +CUM CUM "CU(I)-S-MO(VI)(=O)OH CLUSTER" NON-POLYMER 4 3 . data_comp_CUM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUM OM1 O O 0.000 0.000 0.000 0.000 -CUM MO MO MO 6.000 -1.295 -0.965 0.561 -CUM OM2 O OH1 0.000 -0.634 -2.732 0.548 -CUM HO2 H H 0.000 0.258 -2.869 0.259 -CUM S S S2 0.000 -2.735 -1.252 -1.175 -CUM CU CU CU 1.000 -3.071 -3.378 -1.688 +CUM CU CU CU CU 2.00 99.237 141.916 146.291 +CUM MO MO MO MO 5.00 97.448 144.937 147.580 +CUM S S S S -2 98.375 143.800 145.719 +CUM OM2 OM2 O O -1 98.433 144.073 148.599 +CUM OM1 OM1 O O -2 98.616 146.109 147.445 +CUM HO2 HO2 H H 0 97.947 143.609 149.145 loop_ _chem_comp_tree.comp_id @@ -32,27 +34,37 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUM OM1 n/a MO START -CUM MO OM1 S . -CUM OM2 MO HO2 . -CUM HO2 OM2 . . -CUM S MO CU . -CUM CU S . END +CUM OM1 n/a MO START +CUM MO OM1 S . +CUM OM2 MO HO2 . +CUM HO2 OM2 . . +CUM S MO CU . +CUM CU S . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUM S S +CUM OM2 O(H) +CUM OM1 O +CUM HO2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUM CU S single 2.375 0.020 2.375 0.020 -CUM S MO single 2.325 0.020 2.325 0.020 -CUM OM2 MO single 2.059 0.020 2.059 0.020 -CUM MO OM1 double 1.865 0.020 1.865 0.020 -CUM HO2 OM2 single 0.970 0.012 0.967 0.020 +CUM CU S SING n 2.15 0.01 2.15 0.01 +CUM S MO SING n 2.37 0.1 2.37 0.1 +CUM MO OM2 SING n 1.66 0.02 1.66 0.02 +CUM MO OM1 DOUB n 1.66 0.02 1.66 0.02 +CUM OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -61,36 +73,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUM OM1 MO OM2 90.000 3.000 -CUM OM1 MO S 90.000 3.000 -CUM OM2 MO S 90.000 3.000 -CUM MO OM2 HO2 120.000 3.000 -CUM MO S CU 113.241 3.000 +CUM MO OM2 HO2 109.47 5.0 +CUM S MO OM2 90.0 5.0 +CUM S MO OM1 90.0 5.0 +CUM OM2 MO OM1 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUM var_1 HO2 OM2 MO OM1 0.000 20.000 1 -CUM var_2 CU S MO OM1 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUM acedrg 289 "dictionary generator" +CUM acedrg_database 12 "data source" +CUM rdkit 2019.09.1 "Chemoinformatics tool" +CUM servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CUM chir_01 MO OM1 . OM2 cross4 S . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUM servalcat 0.4.62 'optimization tool' diff --git a/c/CUN.cif b/c/CUN.cif index f820d21df8..d018b1938c 100644 --- a/c/CUN.cif +++ b/c/CUN.cif @@ -7,24 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUN CUN 'CU(I)-S-MO(IV)(=O)OH CLUSTER ' NON-POLYMER 6 5 . +CUN CUN "CU(I)-S-MO(IV)(=O)OH CLUSTER" NON-POLYMER 4 3 . data_comp_CUN + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUN OM1 O O 0.000 0.000 0.000 0.000 -CUN MO MO MO 4.000 -1.343 -0.872 0.639 -CUN OM2 O OH1 0.000 -0.951 -2.842 0.632 -CUN HO2 H H 0.000 -1.369 -3.404 -0.025 -CUN S S S2 0.000 -2.719 -1.381 -1.189 -CUN CU CU CU 1.000 -3.142 -3.408 -1.757 +CUN CU CU CU CU 2.00 99.057 141.137 147.262 +CUN MO MO MO MO 5.00 96.747 143.922 147.968 +CUN S S S S -2 98.406 143.046 146.519 +CUN OM2 OM2 O O -1 97.253 142.893 149.169 +CUN OM1 OM1 O O -2 97.820 145.071 148.501 +CUN HO2 HO2 H H 0 96.563 142.552 149.566 loop_ _chem_comp_tree.comp_id @@ -32,27 +34,37 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUN OM1 n/a MO START -CUN MO OM1 S . -CUN OM2 MO HO2 . -CUN HO2 OM2 . . -CUN S MO CU . -CUN CU S . END +CUN OM1 n/a MO START +CUN MO OM1 S . +CUN OM2 MO HO2 . +CUN HO2 OM2 . . +CUN S MO CU . +CUN CU S . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUN S S +CUN OM2 O(H) +CUN OM1 O +CUN HO2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUN CU S single 2.375 0.020 2.375 0.020 -CUN S MO single 2.325 0.020 2.325 0.020 -CUN OM2 MO single 2.059 0.020 2.059 0.020 -CUN MO OM1 double 1.865 0.020 1.865 0.020 -CUN HO2 OM2 single 0.970 0.012 0.967 0.020 +CUN CU S SING n 2.15 0.01 2.15 0.01 +CUN S MO SING n 2.37 0.1 2.37 0.1 +CUN MO OM2 SING n 1.66 0.02 1.66 0.02 +CUN MO OM1 DOUB n 1.66 0.02 1.66 0.02 +CUN OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -61,36 +73,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUN OM1 MO OM2 120.000 3.000 -CUN OM1 MO S 90.000 3.000 -CUN OM2 MO S 90.000 3.000 -CUN MO OM2 HO2 120.000 3.000 -CUN MO S CU 121.791 3.000 +CUN MO OM2 HO2 109.47 5.0 +CUN S MO OM1 90.0 5.0 +CUN S MO OM2 90.0 5.0 +CUN OM1 MO OM2 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUN var_1 HO2 OM2 MO S 0.000 20.000 1 -CUN var_2 CU S MO OM1 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUN acedrg 289 "dictionary generator" +CUN acedrg_database 12 "data source" +CUN rdkit 2019.09.1 "Chemoinformatics tool" +CUN servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CUN chir_01 MO S . OM1 cross3 OM2 . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUN servalcat 0.4.62 'optimization tool' diff --git a/c/CUO.cif b/c/CUO.cif index fee730f744..04c6639666 100644 --- a/c/CUO.cif +++ b/c/CUO.cif @@ -7,48 +7,228 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUO CUO 'CU2-O2 CLUSTER ' NON-POLYMER 4 4 . +CUO CUO cuo NON-POLYMER 1 1 '.' data_comp_CUO +_chem_comp.id CUO +_chem_comp.name "CU2-O2 CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cu2 O2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "CU-O2-CU LINKAGE" +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2001-08-17 +_chem_comp.pdbx_modified_date 2020-06-17 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 159.091 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CUO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1JS8 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -CUO O1 O O2 0.000 0.000 0.681 -0.630 -CUO CU2 CU CU 0.000 -1.061 -0.172 0.000 -CUO O2 O O2 0.000 0.000 0.682 0.630 -CUO CU1 CU CU 0.000 1.061 -0.172 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUO O1 n/a CU2 START -CUO CU2 O1 O2 . -CUO O2 CU2 CU1 . -CUO CU1 O2 . END -CUO CU1 O1 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CUO CU1 CU1 CU CU 0 0 N N N N N N 46.442 2.056 56.782 CU1 CUO 1 +CUO CU2 CU2 CU CU 0 0 N N N N N N 45.375 2.221 60.108 CU2 CUO 2 +CUO O1 O1 O O 0 1 N N N N N N 45.206 2.418 58.205 O1 CUO 3 +CUO O2 O2 O O 0 1 N N N N N N 46.506 2.525 58.601 O2 CUO 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUO CU1 O1 single 2.010 0.020 2.010 0.020 -CUO CU1 O2 single 2.010 0.020 2.010 0.020 -CUO CU2 O1 single 2.010 0.020 2.010 0.020 -CUO O2 CU2 single 2.010 0.020 2.010 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CUO CU1 O1 SING N N 1 1.94 0.03 1.94 0.03 +CUO CU1 O2 SING N N 2 2.1 0.15 2.1 0.15 +CUO CU2 O1 SING N N 3 2.1 0.15 2.1 0.15 +CUO CU2 O2 SING N N 4 1.94 0.03 1.94 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CUO SMILES_CANONICAL CACTVS 3.341 O1[Cu]O[Cu]1 +CUO SMILES CACTVS 3.341 O1[Cu]O[Cu]1 +CUO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O1[Cu]O[Cu]1 +CUO SMILES "OpenEye OEToolkits" 1.5.0 O1[Cu]O[Cu]1 +CUO InChI InChI 1.03 InChI=1S/2Cu.2O +CUO InChIKey InChI 1.03 PCGDDKBKPXANNY-UHFFFAOYSA-N + +_pdbx_chem_comp_identifier.comp_id CUO +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.5.0 +_pdbx_chem_comp_identifier.identifier 1,3-dioxa-2$l^{2},4$l^{2}-dicupracyclobutane + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CUO 'Create component' 2001-08-17 RCSB +CUO 'Modify descriptor' 2011-06-04 RCSB +CUO 'Modify synonyms' 2020-06-05 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id CUO +_pdbx_chem_comp_synonyms.name "CU-O2-CU LINKAGE" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id CUO +_pdbe_chem_comp_synonyms.name 'CU-O2-CU LINKAGE' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CUO CU1 Cu -1.024 -0.278 1 +CUO CU2 Cu 1.024 0.277 2 +CUO O1 O -0.277 1.024 3 +CUO O2 O 0.278 -1.024 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CUO CU1 O1 SINGLE NONE 1 +CUO CU1 O2 SINGLE NONE 2 +CUO CU2 O1 SINGLE NONE 3 +CUO CU2 O2 SINGLE NONE 4 + +_pdbe_chem_comp_substructure.comp_id CUO +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Cu]O[Cu]1' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/2Cu.2O +_pdbe_chem_comp_substructure.substructure_inchikeys PCGDDKBKPXANNY-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +CUO CU1 S1 1 +CUO CU2 S1 1 +CUO O1 S1 1 +CUO O2 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id CUO +_pdbe_chem_comp_rdkit_properties.exactmw 157.849 +_pdbe_chem_comp_rdkit_properties.amw 159.090 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 37.467 +_pdbe_chem_comp_rdkit_properties.tpsa 18.460 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.142 +_pdbe_chem_comp_rdkit_properties.CrippenMR 2.170 +_pdbe_chem_comp_rdkit_properties.chi0v 3.303 +_pdbe_chem_comp_rdkit_properties.chi1v 2.030 +_pdbe_chem_comp_rdkit_properties.chi2v 1.030 +_pdbe_chem_comp_rdkit_properties.chi3v 1.030 +_pdbe_chem_comp_rdkit_properties.chi4v 0.258 +_pdbe_chem_comp_rdkit_properties.chi0n 1.420 +_pdbe_chem_comp_rdkit_properties.chi1n 0.492 +_pdbe_chem_comp_rdkit_properties.chi2n 0.061 +_pdbe_chem_comp_rdkit_properties.chi3n 0.061 +_pdbe_chem_comp_rdkit_properties.chi4n 0.015 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.959 +_pdbe_chem_comp_rdkit_properties.kappa1 3.161 +_pdbe_chem_comp_rdkit_properties.kappa2 1.410 +_pdbe_chem_comp_rdkit_properties.kappa3 0.462 +_pdbe_chem_comp_rdkit_properties.Phi 1.114 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +CUO UniChem PDBe CUO +CUO UniChem SureChEMBL SCHEMBL14861712 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +CUO CU1 1.197 -0.659 -0.629 ETKDGv3 1 +CUO CU2 -0.786 0.386 0.588 ETKDGv3 2 +CUO O1 -1.204 -0.591 -0.171 ETKDGv3 3 +CUO O2 0.793 0.864 0.423 ETKDGv3 4 loop_ _chem_comp_angle.comp_id @@ -57,21 +237,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUO CU2 O1 CU1 120.000 3.000 -CUO O1 CU2 O2 90.000 3.000 -CUO CU2 O2 CU1 120.000 3.000 -CUO O2 CU1 O1 90.000 3.000 +CUO O2 CU1 O1 84.02 8.077 +CUO O1 CU2 O2 84.02 8.077 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUO var_1 O1 CU2 O2 CU1 -62.415 20.000 1 -CUO var_2 CU2 O2 CU1 O1 62.415 20.000 1 -CUO var_3 O2 CU1 O1 CU2 -62.457 20.000 1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUO servalcat 0.4.62 'optimization tool' diff --git a/c/CUP.cif b/c/CUP.cif index c236e5541c..589cc2ecdf 100644 --- a/c/CUP.cif +++ b/c/CUP.cif @@ -7,52 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUP CUP '(N-SALICYLIDEN-L-PHENYLALANATO)-COPP' NON-POLYMER 34 21 . +CUP CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II) NON-POLYMER 33 20 . data_comp_CUP + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUP O3 O O -0.500 0.000 0.000 0.000 -CUP C8 C C 0.000 -0.803 0.513 0.811 -CUP C9 C CH1 0.000 -1.038 1.993 0.913 -CUP H9 H H 0.000 -0.873 2.488 -0.054 -CUP C10 C CH2 0.000 -0.017 2.466 1.961 -CUP H101 H H 0.000 0.959 2.118 1.615 -CUP H102 H H 0.000 -0.275 1.957 2.891 -CUP C11 C CR6 0.000 0.034 3.955 2.198 -CUP C12 C CR16 0.000 -0.434 4.461 3.417 -CUP H12 H H 0.000 -0.817 3.790 4.177 -CUP C13 C CR16 0.000 -0.403 5.852 3.646 -CUP H13 H H 0.000 -0.783 6.261 4.573 -CUP C14 C CR16 0.000 0.124 6.698 2.665 -CUP H14 H H 0.000 0.171 7.764 2.852 -CUP C15 C CR16 0.000 0.590 6.195 1.446 -CUP H15 H H 0.000 0.978 6.866 0.689 -CUP C16 C CR16 0.000 0.550 4.811 1.215 -CUP H16 H H 0.000 0.917 4.406 0.280 -CUP N1 N N 0.000 -2.370 2.317 1.458 -CUP C1 C C1 0.000 -2.920 3.414 1.127 -CUP H1 H H 0.000 -2.318 4.068 0.519 -CUP C2 C CR6 0.000 -4.274 3.921 1.461 -CUP C3 C CR16 0.000 -4.624 5.122 0.830 -CUP H3 H H 0.000 -3.912 5.607 0.174 -CUP C4 C CR16 0.000 -5.867 5.695 1.035 -CUP H4 H H 0.000 -6.122 6.624 0.540 -CUP C5 C CR16 0.000 -6.784 5.083 1.873 -CUP H5 H H 0.000 -7.760 5.525 2.026 -CUP C6 C CR16 0.000 -6.447 3.904 2.514 -CUP H6 H H 0.000 -7.158 3.439 3.186 -CUP C7 C CR6 0.000 -5.195 3.302 2.303 -CUP O1 O O2 0.000 -4.935 2.152 2.982 -CUP CU1 CU CU 0.000 -3.180 1.074 2.666 -CUP O2 O O2 -0.500 -1.446 -0.166 1.642 +CUP CU1 CU1 CU CU 2.00 1.007 3.407 0.912 +CUP O3 O3 O O 0 -0.471 5.903 -1.654 +CUP C8 C8 C C 0 0.086 5.327 -0.692 +CUP O2 O2 O OC -1 0.844 4.332 -0.785 +CUP C9 C9 C CH1 0 -0.194 5.892 0.710 +CUP C10 C10 C CH2 0 0.773 7.056 1.020 +CUP C11 C11 C CR6 0 0.645 7.618 2.419 +CUP C16 C16 C CR16 0 -0.359 8.529 2.740 +CUP C15 C15 C CR16 0 -0.471 9.041 4.024 +CUP C14 C14 C CR16 0 0.416 8.659 5.001 +CUP C13 C13 C CR16 0 1.416 7.764 4.705 +CUP C12 C12 C CR16 0 1.534 7.247 3.424 +CUP N1 N1 N N 0 -0.066 4.826 1.706 +CUP C1 C1 C C1 0 -1.028 4.361 2.415 +CUP C2 C2 C CR6 0 -0.851 3.246 3.343 +CUP C7 C7 C CR6 0 0.366 2.533 3.429 +CUP O1 O1 O OC -1 1.372 2.798 2.714 +CUP C6 C6 C CR16 0 0.445 1.470 4.366 +CUP C5 C5 C CR16 0 -0.625 1.141 5.173 +CUP C4 C4 C CR16 0 -1.801 1.841 5.087 +CUP C3 C3 C CR16 0 -1.917 2.881 4.188 +CUP H9 H9 H H 0 -1.122 6.245 0.723 +CUP H101 H101 H H 0 0.615 7.778 0.377 +CUP H102 H102 H H 0 1.693 6.749 0.885 +CUP H16 H16 H H 0 -0.973 8.796 2.076 +CUP H15 H15 H H 0 -1.158 9.655 4.226 +CUP H14 H14 H H 0 0.338 9.010 5.874 +CUP H13 H13 H H 0 2.026 7.500 5.376 +CUP H12 H12 H H 0 2.224 6.632 3.230 +CUP H1 H1 H H 0 -1.885 4.769 2.364 +CUP H6 H6 H H 0 1.248 0.983 4.433 +CUP H5 H5 H H 0 -0.544 0.429 5.787 +CUP H4 H4 H H 0 -2.530 1.612 5.640 +CUP H3 H3 H H 0 -2.727 3.358 4.133 loop_ _chem_comp_tree.comp_id @@ -60,91 +62,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUP O3 n/a C8 START -CUP C8 O3 C9 . -CUP C9 C8 N1 . -CUP H9 C9 . . -CUP C10 C9 C11 . -CUP H101 C10 . . -CUP H102 C10 . . -CUP C11 C10 C12 . -CUP C12 C11 C13 . -CUP H12 C12 . . -CUP C13 C12 C14 . -CUP H13 C13 . . -CUP C14 C13 C15 . -CUP H14 C14 . . -CUP C15 C14 C16 . -CUP H15 C15 . . -CUP C16 C15 H16 . -CUP H16 C16 . . -CUP N1 C9 C1 . -CUP C1 N1 C2 . -CUP H1 C1 . . -CUP C2 C1 C3 . -CUP C3 C2 C4 . -CUP H3 C3 . . -CUP C4 C3 C5 . -CUP H4 C4 . . -CUP C5 C4 C6 . -CUP H5 C5 . . -CUP C6 C5 C7 . -CUP H6 C6 . . -CUP C7 C6 O1 . -CUP O1 C7 CU1 . -CUP CU1 O1 O2 . -CUP O2 CU1 . END -CUP C8 O2 . ADD -CUP C11 C16 . ADD -CUP N1 CU1 . ADD -CUP C2 C7 . ADD +CUP O3 n/a C8 START +CUP C8 O3 C9 . +CUP C9 C8 N1 . +CUP H9 C9 . . +CUP C10 C9 C11 . +CUP H101 C10 . . +CUP H102 C10 . . +CUP C11 C10 C12 . +CUP C12 C11 C13 . +CUP H12 C12 . . +CUP C13 C12 C14 . +CUP H13 C13 . . +CUP C14 C13 C15 . +CUP H14 C14 . . +CUP C15 C14 C16 . +CUP H15 C15 . . +CUP C16 C15 H16 . +CUP H16 C16 . . +CUP N1 C9 C1 . +CUP C1 N1 C2 . +CUP H1 C1 . . +CUP C2 C1 C3 . +CUP C3 C2 C4 . +CUP H3 C3 . . +CUP C4 C3 C5 . +CUP H4 C4 . . +CUP C5 C4 C6 . +CUP H5 C5 . . +CUP C6 C5 C7 . +CUP H6 C6 . . +CUP C7 C6 O1 . +CUP O1 C7 CU1 . +CUP CU1 O1 O2 . +CUP O2 CU1 . END +CUP C8 O2 . ADD +CUP C11 C16 . ADD +CUP N1 CU1 . ADD +CUP C2 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUP O3 O(CCO) +CUP C8 C(CCHN)(O)2 +CUP O2 O(CCO) +CUP C9 C(CC[6a]HH)(COO)(NC)(H) +CUP C10 C(C[6a]C[6a]2)(CCHN)(H)2 +CUP C11 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +CUP C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +CUP C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +CUP C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +CUP C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +CUP C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +CUP N1 N(CC[6a]H)(CCCH) +CUP C1 C(C[6a]C[6a]2)(NC)(H) +CUP C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +CUP C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +CUP O1 O(C[6a]C[6a]2) +CUP C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CUP C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +CUP C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +CUP C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +CUP H9 H(CCCN) +CUP H101 H(CC[6a]CH) +CUP H102 H(CC[6a]CH) +CUP H16 H(C[6a]C[6a]2) +CUP H15 H(C[6a]C[6a]2) +CUP H14 H(C[6a]C[6a]2) +CUP H13 H(C[6a]C[6a]2) +CUP H12 H(C[6a]C[6a]2) +CUP H1 H(CC[6a]N) +CUP H6 H(C[6a]C[6a]2) +CUP H5 H(C[6a]C[6a]2) +CUP H4 H(C[6a]C[6a]2) +CUP H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUP C8 O3 deloc 1.220 0.020 1.220 0.020 -CUP C9 C8 single 1.500 0.020 1.500 0.020 -CUP C8 O2 deloc 1.454 0.020 1.454 0.020 -CUP O2 CU1 single 2.010 0.020 2.010 0.020 -CUP C10 C9 single 1.524 0.020 1.524 0.020 -CUP H9 C9 single 1.089 0.010 0.989 0.005 -CUP N1 C9 single 1.455 0.020 1.455 0.020 -CUP C11 C10 single 1.511 0.020 1.511 0.020 -CUP H101 C10 single 1.089 0.010 0.989 0.005 -CUP H102 C10 single 1.089 0.010 0.989 0.005 -CUP C12 C11 single 1.390 0.020 1.390 0.020 -CUP C11 C16 double 1.390 0.020 1.390 0.020 -CUP H16 C16 single 1.082 0.013 0.975 0.010 -CUP C16 C15 single 1.390 0.020 1.390 0.020 -CUP C15 C14 double 1.390 0.020 1.390 0.020 -CUP H15 C15 single 1.082 0.013 0.975 0.010 -CUP H14 C14 single 1.082 0.013 0.975 0.010 -CUP C14 C13 single 1.390 0.020 1.390 0.020 -CUP H13 C13 single 1.082 0.013 0.975 0.010 -CUP C13 C12 double 1.390 0.020 1.390 0.020 -CUP H12 C12 single 1.082 0.013 0.975 0.010 -CUP C1 N1 double 1.260 0.020 1.260 0.020 -CUP N1 CU1 single 1.995 0.020 1.995 0.020 -CUP CU1 O1 single 2.010 0.020 2.010 0.020 -CUP C2 C1 single 1.480 0.020 1.480 0.020 -CUP H1 C1 single 1.082 0.013 0.975 0.010 -CUP C3 C2 double 1.390 0.020 1.390 0.020 -CUP C2 C7 single 1.487 0.020 1.487 0.020 -CUP O1 C7 single 1.370 0.020 1.370 0.020 -CUP C7 C6 double 1.390 0.020 1.390 0.020 -CUP H6 C6 single 1.082 0.013 0.975 0.010 -CUP C6 C5 single 1.390 0.020 1.390 0.020 -CUP H5 C5 single 1.082 0.013 0.975 0.010 -CUP C5 C4 double 1.390 0.020 1.390 0.020 -CUP H4 C4 single 1.082 0.013 0.975 0.010 -CUP C4 C3 single 1.390 0.020 1.390 0.020 -CUP H3 C3 single 1.082 0.013 0.975 0.010 +CUP O2 CU1 SING n 1.94 0.04 1.94 0.04 +CUP N1 CU1 SING n 1.98 0.04 1.98 0.04 +CUP CU1 O1 SING n 1.94 0.04 1.94 0.04 +CUP O3 C8 DOUBLE n 1.252 0.0173 1.252 0.0173 +CUP C8 C9 SINGLE n 1.536 0.0100 1.536 0.0100 +CUP C8 O2 SINGLE n 1.252 0.0173 1.252 0.0173 +CUP C9 C10 SINGLE n 1.537 0.0180 1.537 0.0180 +CUP C9 N1 SINGLE n 1.460 0.0100 1.460 0.0100 +CUP C10 C11 SINGLE n 1.509 0.0100 1.509 0.0100 +CUP C11 C12 SINGLE y 1.390 0.0116 1.390 0.0116 +CUP C11 C16 DOUBLE y 1.390 0.0116 1.390 0.0116 +CUP C16 C15 SINGLE y 1.386 0.0131 1.386 0.0131 +CUP C15 C14 DOUBLE y 1.375 0.0155 1.375 0.0155 +CUP C14 C13 SINGLE y 1.376 0.0151 1.376 0.0151 +CUP C13 C12 DOUBLE y 1.386 0.0131 1.386 0.0131 +CUP N1 C1 DOUBLE n 1.269 0.0172 1.269 0.0172 +CUP C1 C2 SINGLE n 1.455 0.0138 1.455 0.0138 +CUP C2 C3 SINGLE y 1.407 0.0112 1.407 0.0112 +CUP C2 C7 DOUBLE y 1.406 0.0129 1.406 0.0129 +CUP C7 O1 SINGLE n 1.259 0.0200 1.259 0.0200 +CUP C7 C6 SINGLE y 1.413 0.0200 1.413 0.0200 +CUP C6 C5 DOUBLE y 1.382 0.0125 1.382 0.0125 +CUP C5 C4 SINGLE y 1.376 0.0151 1.376 0.0151 +CUP C4 C3 DOUBLE y 1.382 0.0111 1.382 0.0111 +CUP C9 H9 SINGLE n 1.092 0.0100 0.993 0.0100 +CUP C10 H101 SINGLE n 1.092 0.0100 0.979 0.0110 +CUP C10 H102 SINGLE n 1.092 0.0100 0.979 0.0110 +CUP C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +CUP C15 H15 SINGLE n 1.085 0.0150 0.944 0.0180 +CUP C14 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +CUP C13 H13 SINGLE n 1.085 0.0150 0.944 0.0180 +CUP C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +CUP C1 H1 SINGLE n 1.085 0.0150 0.947 0.0182 +CUP C6 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +CUP C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +CUP C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +CUP C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -153,68 +194,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUP O3 C8 C9 120.500 3.000 -CUP O3 C8 O2 119.000 3.000 -CUP C9 C8 O2 120.000 3.000 -CUP C8 C9 H9 108.810 3.000 -CUP C8 C9 C10 109.470 3.000 -CUP C8 C9 N1 111.600 3.000 -CUP H9 C9 C10 108.340 3.000 -CUP H9 C9 N1 109.470 3.000 -CUP C10 C9 N1 105.000 3.000 -CUP C9 C10 H101 109.470 3.000 -CUP C9 C10 H102 109.470 3.000 -CUP C9 C10 C11 109.470 3.000 -CUP H101 C10 H102 107.900 3.000 -CUP H101 C10 C11 109.470 3.000 -CUP H102 C10 C11 109.470 3.000 -CUP C10 C11 C12 120.000 3.000 -CUP C10 C11 C16 120.000 3.000 -CUP C12 C11 C16 120.000 3.000 -CUP C11 C12 H12 120.000 3.000 -CUP C11 C12 C13 120.000 3.000 -CUP H12 C12 C13 120.000 3.000 -CUP C12 C13 H13 120.000 3.000 -CUP C12 C13 C14 120.000 3.000 -CUP H13 C13 C14 120.000 3.000 -CUP C13 C14 H14 120.000 3.000 -CUP C13 C14 C15 120.000 3.000 -CUP H14 C14 C15 120.000 3.000 -CUP C14 C15 H15 120.000 3.000 -CUP C14 C15 C16 120.000 3.000 -CUP H15 C15 C16 120.000 3.000 -CUP C15 C16 H16 120.000 3.000 -CUP C15 C16 C11 120.000 3.000 -CUP H16 C16 C11 120.000 3.000 -CUP C9 N1 C1 120.000 3.000 -CUP C9 N1 CU1 120.000 3.000 -CUP C1 N1 CU1 120.000 3.000 -CUP N1 C1 H1 120.000 3.000 -CUP N1 C1 C2 120.000 3.000 -CUP H1 C1 C2 120.000 3.000 -CUP C1 C2 C3 120.000 3.000 -CUP C1 C2 C7 120.000 3.000 -CUP C3 C2 C7 120.000 3.000 -CUP C2 C3 H3 120.000 3.000 -CUP C2 C3 C4 120.000 3.000 -CUP H3 C3 C4 120.000 3.000 -CUP C3 C4 H4 120.000 3.000 -CUP C3 C4 C5 120.000 3.000 -CUP H4 C4 C5 120.000 3.000 -CUP C4 C5 H5 120.000 3.000 -CUP C4 C5 C6 120.000 3.000 -CUP H5 C5 C6 120.000 3.000 -CUP C5 C6 H6 120.000 3.000 -CUP C5 C6 C7 120.000 3.000 -CUP H6 C6 C7 120.000 3.000 -CUP C6 C7 O1 120.000 3.000 -CUP C6 C7 C2 120.000 3.000 -CUP O1 C7 C2 120.000 3.000 -CUP C7 O1 CU1 120.000 3.000 -CUP O1 CU1 O2 180.000 3.000 -CUP O1 CU1 N1 90.000 3.000 -CUP O2 CU1 N1 90.000 3.000 -CUP CU1 O2 C8 120.000 3.000 +CUP CU1 O2 C8 109.47 5.0 +CUP CU1 O1 C7 109.47 5.0 +CUP O3 C8 C9 117.296 2.91 +CUP O3 C8 O2 125.408 1.50 +CUP C9 C8 O2 117.296 2.91 +CUP C8 C9 C10 110.223 3.00 +CUP C8 C9 N1 110.245 3.00 +CUP C8 C9 H9 108.587 1.64 +CUP C10 C9 N1 110.290 2.02 +CUP C10 C9 H9 108.762 1.75 +CUP N1 C9 H9 108.713 1.50 +CUP C9 C10 C11 112.072 2.60 +CUP C9 C10 H101 109.192 1.50 +CUP C9 C10 H102 109.192 1.50 +CUP C11 C10 H101 108.859 1.50 +CUP C11 C10 H102 108.859 1.50 +CUP H101 C10 H102 107.843 2.16 +CUP C10 C11 C12 120.965 1.50 +CUP C10 C11 C16 120.965 1.50 +CUP C12 C11 C16 118.071 1.50 +CUP C11 C16 C15 120.673 1.50 +CUP C11 C16 H16 119.564 1.50 +CUP C15 C16 H16 119.763 1.50 +CUP C16 C15 C14 120.297 1.50 +CUP C16 C15 H15 119.796 1.50 +CUP C14 C15 H15 119.907 1.50 +CUP C15 C14 C13 119.995 1.50 +CUP C15 C14 H14 120.000 1.50 +CUP C13 C14 H14 120.000 1.50 +CUP C14 C13 C12 120.297 1.50 +CUP C14 C13 H13 119.907 1.50 +CUP C12 C13 H13 119.796 1.50 +CUP C11 C12 C13 120.673 1.50 +CUP C11 C12 H12 119.564 1.50 +CUP C13 C12 H12 119.763 1.50 +CUP C9 N1 C1 116.889 3.00 +CUP N1 C1 C2 121.931 1.50 +CUP N1 C1 H1 119.211 1.50 +CUP C2 C1 H1 118.858 1.88 +CUP C1 C2 C3 120.353 1.50 +CUP C1 C2 C7 120.087 3.00 +CUP C3 C2 C7 119.568 2.74 +CUP C2 C7 O1 121.741 2.77 +CUP C2 C7 C6 116.947 1.50 +CUP O1 C7 C6 121.312 2.94 +CUP C7 C6 C5 121.008 1.50 +CUP C7 C6 H6 119.081 1.50 +CUP C5 C6 H6 119.911 1.50 +CUP C6 C5 C4 120.755 1.50 +CUP C6 C5 H5 119.428 1.50 +CUP C4 C5 H5 119.818 1.50 +CUP C5 C4 C3 120.298 1.50 +CUP C5 C4 H4 119.906 1.50 +CUP C3 C4 H4 119.796 1.50 +CUP C2 C3 C4 121.425 1.50 +CUP C2 C3 H3 119.072 1.50 +CUP C4 C3 H3 119.503 1.50 +CUP O2 CU1 N1 90.154 3.706 +CUP O2 CU1 O1 180.0 9.986 +CUP N1 CU1 O1 90.154 3.706 loop_ _chem_comp_tor.comp_id @@ -226,29 +265,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUP var_1 O3 C8 O2 CU1 180.000 20.000 1 -CUP var_2 O3 C8 C9 N1 150.000 20.000 3 -CUP var_3 C8 C9 C10 C11 175.991 20.000 3 -CUP var_4 C9 C10 C11 C12 110.259 20.000 2 -CUP CONST_1 C10 C11 C16 C15 180.000 0.000 0 -CUP CONST_2 C10 C11 C12 C13 180.000 0.000 0 -CUP CONST_3 C11 C12 C13 C14 0.000 0.000 0 -CUP CONST_4 C12 C13 C14 C15 0.000 0.000 0 -CUP CONST_5 C13 C14 C15 C16 0.000 0.000 0 -CUP CONST_6 C14 C15 C16 C11 0.000 0.000 0 -CUP var_5 C8 C9 N1 C1 -150.000 20.000 3 -CUP var_6 C1 N1 CU1 O1 0.000 20.000 1 -CUP var_7 C9 N1 C1 C2 180.000 20.000 1 -CUP var_8 N1 C1 C2 C3 180.000 20.000 1 -CUP CONST_7 C1 C2 C7 C6 180.000 0.000 0 -CUP CONST_8 C1 C2 C3 C4 180.000 0.000 0 -CUP CONST_9 C2 C3 C4 C5 0.000 0.000 0 -CUP CONST_10 C3 C4 C5 C6 0.000 0.000 0 -CUP CONST_11 C4 C5 C6 C7 0.000 0.000 0 -CUP CONST_12 C5 C6 C7 O1 180.000 0.000 0 -CUP var_9 C6 C7 O1 CU1 180.000 20.000 1 -CUP var_10 C7 O1 CU1 N1 0.000 20.000 1 -CUP var_11 C8 O2 CU1 N1 0.000 20.000 1 +CUP sp2_sp2_45 C2 C1 N1 C9 180.000 5.0 2 +CUP sp2_sp2_47 N1 C1 C2 C3 180.000 5.0 2 +CUP sp2_sp2_50 H1 C1 C2 C7 180.000 5.0 2 +CUP const_51 C3 C2 C7 C6 0.000 0.0 1 +CUP const_54 C1 C2 C7 O1 0.000 0.0 1 +CUP const_21 C7 C2 C3 C4 0.000 0.0 1 +CUP const_24 C1 C2 C3 H3 0.000 0.0 1 +CUP const_37 C5 C6 C7 C2 0.000 0.0 1 +CUP const_40 H6 C6 C7 O1 0.000 0.0 1 +CUP const_33 C4 C5 C6 C7 0.000 0.0 1 +CUP const_36 H5 C5 C6 H6 0.000 0.0 1 +CUP const_29 C3 C4 C5 C6 0.000 0.0 1 +CUP const_32 H4 C4 C5 H5 0.000 0.0 1 +CUP const_25 C2 C3 C4 C5 0.000 0.0 1 +CUP const_28 H3 C3 C4 H4 0.000 0.0 1 +CUP sp2_sp3_1 O3 C8 C9 C10 0.000 20.0 6 +CUP sp2_sp3_7 C1 N1 C9 C8 0.000 20.0 6 +CUP sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 +CUP sp2_sp3_11 C12 C11 C10 C9 -90.000 20.0 6 +CUP const_sp2_sp2_1 C16 C11 C12 C13 0.000 0.0 1 +CUP const_sp2_sp2_4 C10 C11 C12 H12 0.000 0.0 1 +CUP const_41 C12 C11 C16 C15 0.000 0.0 1 +CUP const_44 C10 C11 C16 H16 0.000 0.0 1 +CUP const_17 C14 C15 C16 C11 0.000 0.0 1 +CUP const_20 H15 C15 C16 H16 0.000 0.0 1 +CUP const_13 C13 C14 C15 C16 0.000 0.0 1 +CUP const_16 H14 C14 C15 H15 0.000 0.0 1 +CUP const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +CUP const_12 H13 C13 C14 H14 0.000 0.0 1 +CUP const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +CUP const_sp2_sp2_8 H12 C12 C13 H13 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -258,49 +305,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CUP chir_01 C9 C8 C10 N1 positiv -CUP chir_02 CU1 O1 O2 N1 cross1 +CUP chir_1 C9 N1 C8 C10 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CUP plan-1 C8 0.020 -CUP plan-1 O3 0.020 -CUP plan-1 O2 0.020 -CUP plan-1 C9 0.020 -CUP plan-2 C11 0.020 -CUP plan-2 C10 0.020 -CUP plan-2 C16 0.020 -CUP plan-2 C12 0.020 -CUP plan-2 C15 0.020 -CUP plan-2 C14 0.020 -CUP plan-2 C13 0.020 -CUP plan-2 H16 0.020 -CUP plan-2 H15 0.020 -CUP plan-2 H14 0.020 -CUP plan-2 H13 0.020 -CUP plan-2 H12 0.020 -CUP plan-3 N1 0.020 -CUP plan-3 C9 0.020 -CUP plan-3 CU1 0.020 -CUP plan-3 C1 0.020 -CUP plan-3 H1 0.020 -CUP plan-4 C1 0.020 -CUP plan-4 N1 0.020 -CUP plan-4 C2 0.020 -CUP plan-4 H1 0.020 -CUP plan-5 C2 0.020 -CUP plan-5 C1 0.020 -CUP plan-5 C7 0.020 -CUP plan-5 C3 0.020 -CUP plan-5 C6 0.020 -CUP plan-5 C5 0.020 -CUP plan-5 C4 0.020 -CUP plan-5 O1 0.020 -CUP plan-5 H6 0.020 -CUP plan-5 H5 0.020 -CUP plan-5 H4 0.020 -CUP plan-5 H3 0.020 -CUP plan-5 H1 0.020 +CUP plan-1 C10 0.020 +CUP plan-1 C11 0.020 +CUP plan-1 C12 0.020 +CUP plan-1 C13 0.020 +CUP plan-1 C14 0.020 +CUP plan-1 C15 0.020 +CUP plan-1 C16 0.020 +CUP plan-1 H12 0.020 +CUP plan-1 H13 0.020 +CUP plan-1 H14 0.020 +CUP plan-1 H15 0.020 +CUP plan-1 H16 0.020 +CUP plan-2 C1 0.020 +CUP plan-2 C2 0.020 +CUP plan-2 C3 0.020 +CUP plan-2 C4 0.020 +CUP plan-2 C5 0.020 +CUP plan-2 C6 0.020 +CUP plan-2 C7 0.020 +CUP plan-2 H3 0.020 +CUP plan-2 H4 0.020 +CUP plan-2 H5 0.020 +CUP plan-2 H6 0.020 +CUP plan-2 O1 0.020 +CUP plan-3 C8 0.020 +CUP plan-3 C9 0.020 +CUP plan-3 O2 0.020 +CUP plan-3 O3 0.020 +CUP plan-4 C1 0.020 +CUP plan-4 C2 0.020 +CUP plan-4 H1 0.020 +CUP plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CUP ring-1 C11 YES +CUP ring-1 C16 YES +CUP ring-1 C15 YES +CUP ring-1 C14 YES +CUP ring-1 C13 YES +CUP ring-1 C12 YES +CUP ring-2 C2 YES +CUP ring-2 C7 YES +CUP ring-2 C6 YES +CUP ring-2 C5 YES +CUP ring-2 C4 YES +CUP ring-2 C3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUP acedrg 290 "dictionary generator" +CUP acedrg_database 12 "data source" +CUP rdkit 2019.09.1 "Chemoinformatics tool" +CUP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUP servalcat 0.4.62 'optimization tool' diff --git a/c/CUS.cif b/c/CUS.cif index 53df9e7410..28c0d09052 100644 --- a/c/CUS.cif +++ b/c/CUS.cif @@ -7,51 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUS CUS '(N-SALICYLIDEN-L-LEUCINATO)-COPPER(I' NON-POLYMER 33 18 . +CUS CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) NON-POLYMER 32 17 . data_comp_CUS + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUS O3 O O -0.500 2.145 6.141 1.997 -CUS C8 C C 0.000 1.329 6.749 2.724 -CUS C9 C CH1 0.000 0.762 5.972 3.881 -CUS H9 H H 0.000 -0.249 6.307 4.153 -CUS C10 C CH2 0.000 1.756 6.138 5.029 -CUS H101 H H 0.000 2.699 6.447 4.574 -CUS H102 H H 0.000 1.876 5.148 5.475 -CUS C11 C CH1 0.000 1.358 7.138 6.107 -CUS H11 H H 0.000 0.395 7.592 5.836 -CUS C12 C CH3 0.000 2.408 8.240 6.241 -CUS H123 H H 0.000 3.280 7.965 5.705 -CUS H122 H H 0.000 2.023 9.145 5.848 -CUS H121 H H 0.000 2.651 8.375 7.263 -CUS C16 C CH3 0.000 1.206 6.408 7.431 -CUS H163 H H 0.000 2.031 6.634 8.054 -CUS H162 H H 0.000 0.311 6.718 7.903 -CUS H161 H H 0.000 1.170 5.365 7.256 -CUS N1 N N 0.000 0.807 4.535 3.564 -CUS C1 C C1 0.000 0.064 3.723 4.181 -CUS H1 H H 0.000 -0.601 4.152 4.912 -CUS C2 C CR6 0.000 -0.005 2.253 4.023 -CUS C3 C CR16 0.000 -0.969 1.622 4.814 -CUS H3 H H 0.000 -1.585 2.215 5.479 -CUS C4 C CR16 0.000 -1.149 0.249 4.760 -CUS H4 H H 0.000 -1.902 -0.225 5.378 -CUS C5 C CR16 0.000 -0.356 -0.523 3.906 -CUS H5 H H 0.000 -0.496 -1.596 3.859 -CUS C6 C CR16 0.000 0.612 0.086 3.117 -CUS H6 H H 0.000 1.231 -0.513 2.460 -CUS C7 C CR6 0.000 0.787 1.474 3.171 -CUS O1 O O2 0.000 1.757 1.972 2.349 -CUS CU1 CU CU 0.000 2.140 3.933 2.133 -CUS O2 O O2 -0.500 1.030 7.941 2.491 +CUS CU1 CU1 CU CU 2.00 0.958 4.344 2.048 +CUS O2 O2 O OC -1 0.939 6.279 2.011 +CUS C8 C8 C C 0 0.469 6.746 3.075 +CUS O3 O3 O O 0 -0.086 7.863 3.198 +CUS C9 C9 C CH1 0 0.571 5.877 4.340 +CUS C10 C10 C CH2 0 1.808 6.292 5.169 +CUS C11 C11 C CH1 0 1.578 7.304 6.329 +CUS C16 C16 C CH3 0 1.804 6.666 7.717 +CUS C12 C12 C CH3 0 2.409 8.594 6.172 +CUS N1 N1 N N 0 0.662 4.463 3.977 +CUS C1 C1 C C1 0 -0.055 3.541 4.508 +CUS C2 C2 C CR6 0 0.032 2.140 4.105 +CUS C7 C7 C CR6 0 0.812 1.714 3.005 +CUS O1 O1 O OC -1 1.488 2.495 2.278 +CUS C6 C6 C CR16 0 0.834 0.326 2.706 +CUS C5 C5 C CR16 0 0.123 -0.585 3.462 +CUS C4 C4 C CR16 0 -0.627 -0.166 4.530 +CUS C3 C3 C CR16 0 -0.673 1.175 4.851 +CUS H9 H9 H H 0 -0.251 6.031 4.884 +CUS H101 H101 H H 0 2.488 6.656 4.559 +CUS H102 H102 H H 0 2.223 5.480 5.537 +CUS H11 H11 H H 0 0.628 7.588 6.307 +CUS H161 H161 H H 0 1.607 7.316 8.414 +CUS H162 H162 H H 0 2.730 6.377 7.799 +CUS H163 H163 H H 0 1.217 5.898 7.822 +CUS H121 H121 H H 0 2.192 9.019 5.324 +CUS H122 H122 H H 0 3.358 8.378 6.190 +CUS H123 H123 H H 0 2.204 9.209 6.898 +CUS H1 H1 H H 0 -0.648 3.763 5.218 +CUS H6 H6 H H 0 1.346 0.027 1.976 +CUS H5 H5 H H 0 0.155 -1.502 3.239 +CUS H4 H4 H H 0 -1.112 -0.791 5.043 +CUS H3 H3 H H 0 -1.191 1.457 5.586 loop_ _chem_comp_tree.comp_id @@ -59,87 +61,125 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUS O3 n/a C8 START -CUS C8 O3 C9 . -CUS C9 C8 N1 . -CUS H9 C9 . . -CUS C10 C9 C11 . -CUS H101 C10 . . -CUS H102 C10 . . -CUS C11 C10 C16 . -CUS H11 C11 . . -CUS C12 C11 H121 . -CUS H123 C12 . . -CUS H122 C12 . . -CUS H121 C12 . . -CUS C16 C11 H161 . -CUS H163 C16 . . -CUS H162 C16 . . -CUS H161 C16 . . -CUS N1 C9 C1 . -CUS C1 N1 C2 . -CUS H1 C1 . . -CUS C2 C1 C3 . -CUS C3 C2 C4 . -CUS H3 C3 . . -CUS C4 C3 C5 . -CUS H4 C4 . . -CUS C5 C4 C6 . -CUS H5 C5 . . -CUS C6 C5 C7 . -CUS H6 C6 . . -CUS C7 C6 O1 . -CUS O1 C7 CU1 . -CUS CU1 O1 O2 . -CUS O2 CU1 . END -CUS O2 C8 . ADD -CUS N1 CU1 . ADD -CUS C2 C7 . ADD +CUS O3 n/a C8 START +CUS C8 O3 C9 . +CUS C9 C8 N1 . +CUS H9 C9 . . +CUS C10 C9 C11 . +CUS H101 C10 . . +CUS H102 C10 . . +CUS C11 C10 C16 . +CUS H11 C11 . . +CUS C12 C11 H121 . +CUS H123 C12 . . +CUS H122 C12 . . +CUS H121 C12 . . +CUS C16 C11 H161 . +CUS H163 C16 . . +CUS H162 C16 . . +CUS H161 C16 . . +CUS N1 C9 C1 . +CUS C1 N1 C2 . +CUS H1 C1 . . +CUS C2 C1 C3 . +CUS C3 C2 C4 . +CUS H3 C3 . . +CUS C4 C3 C5 . +CUS H4 C4 . . +CUS C5 C4 C6 . +CUS H5 C5 . . +CUS C6 C5 C7 . +CUS H6 C6 . . +CUS C7 C6 O1 . +CUS O1 C7 CU1 . +CUS CU1 O1 O2 . +CUS O2 CU1 . END +CUS O2 C8 . ADD +CUS N1 CU1 . ADD +CUS C2 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUS O2 O(CCO) +CUS C8 C(CCHN)(O)2 +CUS O3 O(CCO) +CUS C9 C(CCHH)(COO)(NC)(H) +CUS C10 C(CCCH)(CCHN)(H)2 +CUS C11 C(CCHH)(CH3)2(H) +CUS C16 C(CCCH)(H)3 +CUS C12 C(CCCH)(H)3 +CUS N1 N(CC[6a]H)(CCCH) +CUS C1 C(C[6a]C[6a]2)(NC)(H) +CUS C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +CUS C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +CUS O1 O(C[6a]C[6a]2) +CUS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CUS C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +CUS C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +CUS C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +CUS H9 H(CCCN) +CUS H101 H(CCCH) +CUS H102 H(CCCH) +CUS H11 H(CC3) +CUS H161 H(CCHH) +CUS H162 H(CCHH) +CUS H163 H(CCHH) +CUS H121 H(CCHH) +CUS H122 H(CCHH) +CUS H123 H(CCHH) +CUS H1 H(CC[6a]N) +CUS H6 H(C[6a]C[6a]2) +CUS H5 H(C[6a]C[6a]2) +CUS H4 H(C[6a]C[6a]2) +CUS H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUS O2 CU1 single 2.010 0.020 2.010 0.020 -CUS O2 C8 deloc 1.454 0.020 1.454 0.020 -CUS C8 O3 deloc 1.220 0.020 1.220 0.020 -CUS C9 C8 single 1.500 0.020 1.500 0.020 -CUS N1 C9 single 1.455 0.020 1.455 0.020 -CUS H9 C9 single 1.089 0.010 0.989 0.005 -CUS C10 C9 single 1.524 0.020 1.524 0.020 -CUS H101 C10 single 1.089 0.010 0.989 0.005 -CUS H102 C10 single 1.089 0.010 0.989 0.005 -CUS C11 C10 single 1.524 0.020 1.524 0.020 -CUS H11 C11 single 1.089 0.010 0.989 0.005 -CUS C16 C11 single 1.524 0.020 1.524 0.020 -CUS C12 C11 single 1.524 0.020 1.524 0.020 -CUS H161 C16 single 1.089 0.010 0.989 0.005 -CUS H162 C16 single 1.089 0.010 0.989 0.005 -CUS H163 C16 single 1.089 0.010 0.989 0.005 -CUS H121 C12 single 1.089 0.010 0.989 0.005 -CUS H122 C12 single 1.089 0.010 0.989 0.005 -CUS H123 C12 single 1.089 0.010 0.989 0.005 -CUS C1 N1 double 1.260 0.020 1.260 0.020 -CUS N1 CU1 single 1.995 0.020 1.995 0.020 -CUS CU1 O1 single 2.010 0.020 2.010 0.020 -CUS C2 C1 single 1.480 0.020 1.480 0.020 -CUS H1 C1 single 1.082 0.013 0.975 0.010 -CUS C3 C2 double 1.390 0.020 1.390 0.020 -CUS C2 C7 single 1.487 0.020 1.487 0.020 -CUS O1 C7 single 1.370 0.020 1.370 0.020 -CUS C7 C6 double 1.390 0.020 1.390 0.020 -CUS C6 C5 single 1.390 0.020 1.390 0.020 -CUS H6 C6 single 1.082 0.013 0.975 0.010 -CUS H5 C5 single 1.082 0.013 0.975 0.010 -CUS C5 C4 double 1.390 0.020 1.390 0.020 -CUS H4 C4 single 1.082 0.013 0.975 0.010 -CUS C4 C3 single 1.390 0.020 1.390 0.020 -CUS H3 C3 single 1.082 0.013 0.975 0.010 +CUS O2 CU1 SING n 1.94 0.04 1.94 0.04 +CUS N1 CU1 SING n 1.99 0.04 1.99 0.04 +CUS CU1 O1 SING n 1.94 0.04 1.94 0.04 +CUS O2 C8 SINGLE n 1.252 0.0173 1.252 0.0173 +CUS C8 O3 DOUBLE n 1.252 0.0173 1.252 0.0173 +CUS C8 C9 SINGLE n 1.536 0.0100 1.536 0.0100 +CUS C9 N1 SINGLE n 1.458 0.0100 1.458 0.0100 +CUS C9 C10 SINGLE n 1.532 0.0136 1.532 0.0136 +CUS C10 C11 SINGLE n 1.525 0.0160 1.525 0.0160 +CUS C11 C16 SINGLE n 1.519 0.0200 1.519 0.0200 +CUS C11 C12 SINGLE n 1.519 0.0200 1.519 0.0200 +CUS N1 C1 DOUBLE n 1.269 0.0172 1.269 0.0172 +CUS C1 C2 SINGLE n 1.455 0.0138 1.455 0.0138 +CUS C2 C3 DOUBLE y 1.407 0.0112 1.407 0.0112 +CUS C2 C7 SINGLE y 1.406 0.0129 1.406 0.0129 +CUS C7 O1 SINGLE n 1.259 0.0200 1.259 0.0200 +CUS C7 C6 DOUBLE y 1.413 0.0200 1.413 0.0200 +CUS C6 C5 SINGLE y 1.382 0.0125 1.382 0.0125 +CUS C5 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +CUS C4 C3 SINGLE y 1.382 0.0111 1.382 0.0111 +CUS C9 H9 SINGLE n 1.092 0.0100 0.997 0.0100 +CUS C10 H101 SINGLE n 1.092 0.0100 0.982 0.0111 +CUS C10 H102 SINGLE n 1.092 0.0100 0.982 0.0111 +CUS C11 H11 SINGLE n 1.092 0.0100 0.992 0.0164 +CUS C16 H161 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C16 H162 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C16 H163 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C12 H121 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C12 H122 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C12 H123 SINGLE n 1.092 0.0100 0.972 0.0156 +CUS C1 H1 SINGLE n 1.085 0.0150 0.947 0.0182 +CUS C6 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +CUS C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +CUS C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +CUS C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -148,68 +188,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUS O3 C8 C9 120.500 3.000 -CUS O3 C8 O2 119.000 3.000 -CUS C9 C8 O2 120.000 3.000 -CUS C8 C9 H9 108.810 3.000 -CUS C8 C9 C10 109.470 3.000 -CUS C8 C9 N1 111.600 3.000 -CUS H9 C9 C10 108.340 3.000 -CUS H9 C9 N1 109.470 3.000 -CUS C10 C9 N1 105.000 3.000 -CUS C9 C10 H101 109.470 3.000 -CUS C9 C10 H102 109.470 3.000 -CUS C9 C10 C11 111.000 3.000 -CUS H101 C10 H102 107.900 3.000 -CUS H101 C10 C11 109.470 3.000 -CUS H102 C10 C11 109.470 3.000 -CUS C10 C11 H11 108.340 3.000 -CUS C10 C11 C12 111.000 3.000 -CUS C10 C11 C16 111.000 3.000 -CUS H11 C11 C12 108.340 3.000 -CUS H11 C11 C16 108.340 3.000 -CUS C12 C11 C16 111.000 3.000 -CUS C11 C12 H123 109.470 3.000 -CUS C11 C12 H122 109.470 3.000 -CUS C11 C12 H121 109.470 3.000 -CUS H123 C12 H122 109.470 3.000 -CUS H123 C12 H121 109.470 3.000 -CUS H122 C12 H121 109.470 3.000 -CUS C11 C16 H163 109.470 3.000 -CUS C11 C16 H162 109.470 3.000 -CUS C11 C16 H161 109.470 3.000 -CUS H163 C16 H162 109.470 3.000 -CUS H163 C16 H161 109.470 3.000 -CUS H162 C16 H161 109.470 3.000 -CUS C9 N1 C1 120.000 3.000 -CUS C9 N1 CU1 120.000 3.000 -CUS C1 N1 CU1 120.000 3.000 -CUS N1 C1 H1 120.000 3.000 -CUS N1 C1 C2 120.000 3.000 -CUS H1 C1 C2 120.000 3.000 -CUS C1 C2 C3 120.000 3.000 -CUS C1 C2 C7 120.000 3.000 -CUS C3 C2 C7 120.000 3.000 -CUS C2 C3 H3 120.000 3.000 -CUS C2 C3 C4 120.000 3.000 -CUS H3 C3 C4 120.000 3.000 -CUS C3 C4 H4 120.000 3.000 -CUS C3 C4 C5 120.000 3.000 -CUS H4 C4 C5 120.000 3.000 -CUS C4 C5 H5 120.000 3.000 -CUS C4 C5 C6 120.000 3.000 -CUS H5 C5 C6 120.000 3.000 -CUS C5 C6 H6 120.000 3.000 -CUS C5 C6 C7 120.000 3.000 -CUS H6 C6 C7 120.000 3.000 -CUS C6 C7 O1 120.000 3.000 -CUS C6 C7 C2 120.000 3.000 -CUS O1 C7 C2 120.000 3.000 -CUS C7 O1 CU1 120.000 3.000 -CUS O1 CU1 O2 90.000 3.000 -CUS O1 CU1 N1 90.000 3.000 -CUS O2 CU1 N1 90.000 3.000 -CUS CU1 O2 C8 120.000 3.000 +CUS CU1 O2 C8 109.47 5.0 +CUS CU1 O1 C7 109.47 5.0 +CUS O2 C8 O3 125.817 1.50 +CUS O2 C8 C9 117.091 1.84 +CUS O3 C8 C9 117.091 1.84 +CUS C8 C9 N1 110.245 3.00 +CUS C8 C9 C10 109.369 1.50 +CUS C8 C9 H9 108.587 1.64 +CUS N1 C9 C10 109.686 1.50 +CUS N1 C9 H9 109.552 1.50 +CUS C10 C9 H9 108.586 1.50 +CUS C9 C10 C11 115.386 1.50 +CUS C9 C10 H101 108.920 1.50 +CUS C9 C10 H102 108.920 1.50 +CUS C11 C10 H101 108.390 1.50 +CUS C11 C10 H102 108.390 1.50 +CUS H101 C10 H102 107.673 3.00 +CUS C10 C11 C16 110.898 3.00 +CUS C10 C11 C12 110.898 3.00 +CUS C10 C11 H11 108.090 1.50 +CUS C16 C11 C12 110.647 1.82 +CUS C16 C11 H11 107.962 1.81 +CUS C12 C11 H11 107.962 1.81 +CUS C11 C16 H161 109.527 1.50 +CUS C11 C16 H162 109.527 1.50 +CUS C11 C16 H163 109.527 1.50 +CUS H161 C16 H162 109.390 1.50 +CUS H161 C16 H163 109.390 1.50 +CUS H162 C16 H163 109.390 1.50 +CUS C11 C12 H121 109.527 1.50 +CUS C11 C12 H122 109.527 1.50 +CUS C11 C12 H123 109.527 1.50 +CUS H121 C12 H122 109.390 1.50 +CUS H121 C12 H123 109.390 1.50 +CUS H122 C12 H123 109.390 1.50 +CUS C9 N1 C1 116.889 3.00 +CUS N1 C1 C2 121.931 1.50 +CUS N1 C1 H1 119.211 1.50 +CUS C2 C1 H1 118.858 1.88 +CUS C1 C2 C3 120.353 1.50 +CUS C1 C2 C7 120.087 3.00 +CUS C3 C2 C7 119.568 2.74 +CUS C2 C7 O1 121.741 2.77 +CUS C2 C7 C6 116.947 1.50 +CUS O1 C7 C6 121.312 2.94 +CUS C7 C6 C5 121.008 1.50 +CUS C7 C6 H6 119.081 1.50 +CUS C5 C6 H6 119.911 1.50 +CUS C6 C5 C4 120.755 1.50 +CUS C6 C5 H5 119.428 1.50 +CUS C4 C5 H5 119.818 1.50 +CUS C5 C4 C3 120.298 1.50 +CUS C5 C4 H4 119.906 1.50 +CUS C3 C4 H4 119.796 1.50 +CUS C2 C3 C4 121.425 1.50 +CUS C2 C3 H3 119.072 1.50 +CUS C4 C3 H3 119.503 1.50 +CUS N1 CU1 O1 90.139 3.664 +CUS N1 CU1 O2 90.139 3.664 +CUS O1 CU1 O2 180.0 9.922 loop_ _chem_comp_tor.comp_id @@ -221,25 +259,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUS var_1 O3 C8 C9 N1 -25.678 20.000 3 -CUS var_2 C8 C9 C10 C11 102.254 20.000 3 -CUS var_3 C9 C10 C11 C16 117.687 20.000 3 -CUS var_4 C10 C11 C12 H121 -131.859 20.000 3 -CUS var_5 C10 C11 C16 H161 -14.085 20.000 3 -CUS var_6 C8 C9 N1 C1 -159.718 20.000 3 -CUS var_7 C9 N1 CU1 O1 175.767 20.000 1 -CUS var_8 C9 N1 C1 C2 -178.408 20.000 1 -CUS var_9 N1 C1 C2 C3 -177.624 20.000 1 -CUS CONST_1 C1 C2 C7 C6 180.000 0.000 0 -CUS CONST_2 C1 C2 C3 C4 180.000 0.000 0 -CUS CONST_3 C2 C3 C4 C5 0.000 0.000 0 -CUS CONST_4 C3 C4 C5 C6 0.000 0.000 0 -CUS CONST_5 C4 C5 C6 C7 0.000 0.000 0 -CUS CONST_6 C5 C6 C7 O1 180.000 0.000 0 -CUS var_10 C6 C7 O1 CU1 175.839 20.000 1 -CUS var_11 C7 O1 CU1 O2 -18.863 20.000 1 -CUS var_12 O1 CU1 O2 C8 62.430 20.000 1 -CUS var_13 CU1 O2 C8 O3 31.585 20.000 1 +CUS const_27 C3 C2 C7 C6 0.000 0.0 1 +CUS const_30 C1 C2 C7 O1 0.000 0.0 1 +CUS const_sp2_sp2_1 C7 C2 C3 C4 0.000 0.0 1 +CUS const_sp2_sp2_4 C1 C2 C3 H3 0.000 0.0 1 +CUS const_17 C5 C6 C7 C2 0.000 0.0 1 +CUS const_20 H6 C6 C7 O1 0.000 0.0 1 +CUS const_13 C4 C5 C6 C7 0.000 0.0 1 +CUS const_16 H5 C5 C6 H6 0.000 0.0 1 +CUS const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +CUS const_12 H4 C4 C5 H5 0.000 0.0 1 +CUS const_sp2_sp2_5 C2 C3 C4 C5 0.000 0.0 1 +CUS const_sp2_sp2_8 H3 C3 C4 H4 0.000 0.0 1 +CUS sp2_sp3_1 O2 C8 C9 N1 0.000 20.0 6 +CUS sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 +CUS sp2_sp3_7 C1 N1 C9 C8 0.000 20.0 6 +CUS sp3_sp3_11 C9 C10 C11 C16 -60.000 10.0 3 +CUS sp3_sp3_19 C10 C11 C16 H161 180.000 10.0 3 +CUS sp3_sp3_31 C10 C11 C12 H121 60.000 10.0 3 +CUS sp2_sp2_21 C2 C1 N1 C9 180.000 5.0 2 +CUS sp2_sp2_23 N1 C1 C2 C3 180.000 5.0 2 +CUS sp2_sp2_26 H1 C1 C2 C7 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -249,37 +289,60 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CUS chir_01 C9 C8 C10 N1 positiv -CUS chir_02 C11 C10 C16 C12 negativ +CUS chir_1 C9 N1 C8 C10 positive +CUS chir_2 C11 C10 C16 C12 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CUS plan-1 C8 0.020 -CUS plan-1 O2 0.020 -CUS plan-1 O3 0.020 -CUS plan-1 C9 0.020 -CUS plan-2 N1 0.020 +CUS plan-1 C1 0.020 +CUS plan-1 C2 0.020 +CUS plan-1 C3 0.020 +CUS plan-1 C4 0.020 +CUS plan-1 C5 0.020 +CUS plan-1 C6 0.020 +CUS plan-1 C7 0.020 +CUS plan-1 H3 0.020 +CUS plan-1 H4 0.020 +CUS plan-1 H5 0.020 +CUS plan-1 H6 0.020 +CUS plan-1 O1 0.020 +CUS plan-2 C8 0.020 CUS plan-2 C9 0.020 -CUS plan-2 CU1 0.020 -CUS plan-2 C1 0.020 -CUS plan-2 H1 0.020 +CUS plan-2 O2 0.020 +CUS plan-2 O3 0.020 CUS plan-3 C1 0.020 -CUS plan-3 N1 0.020 CUS plan-3 C2 0.020 CUS plan-3 H1 0.020 -CUS plan-4 C2 0.020 -CUS plan-4 C1 0.020 -CUS plan-4 C7 0.020 -CUS plan-4 C3 0.020 -CUS plan-4 C6 0.020 -CUS plan-4 C5 0.020 -CUS plan-4 C4 0.020 -CUS plan-4 O1 0.020 -CUS plan-4 H6 0.020 -CUS plan-4 H5 0.020 -CUS plan-4 H4 0.020 -CUS plan-4 H3 0.020 -CUS plan-4 H1 0.020 +CUS plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CUS ring-1 C2 YES +CUS ring-1 C7 YES +CUS ring-1 C6 YES +CUS ring-1 C5 YES +CUS ring-1 C4 YES +CUS ring-1 C3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUS acedrg 290 "dictionary generator" +CUS acedrg_database 12 "data source" +CUS rdkit 2019.09.1 "Chemoinformatics tool" +CUS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUS servalcat 0.4.62 'optimization tool' diff --git a/c/CUV.cif b/c/CUV.cif index 125bf8111f..5a1c073dcf 100644 --- a/c/CUV.cif +++ b/c/CUV.cif @@ -7,68 +7,260 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUV CUV 'Fe(4)-Ni(1)-S(4) cluster, oxidized ' NON-POLYMER 10 9 . +CUV CUV cuv NON-POLYMER 1 1 '.' data_comp_CUV +_chem_comp.id CUV +_chem_comp.name "Fe(4)-Ni(1)-S(4) cluster, oxidized" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 Ni S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "C cluster, oxidized" +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2017-10-03 +_chem_comp.pdbx_modified_date 2020-06-17 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 410.333 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CUV +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 6B6W +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -CUV NI NI NI 0.000 -0.321 0.010 0.126 -CUV FE2 FE FE 0.000 -1.274 -1.738 -1.579 -CUV S3 S S2 0.000 -0.563 -3.288 -2.937 -CUV FE4 FE FE 0.000 -0.685 -2.117 -4.813 -CUV S1 S S2 0.000 1.207 -0.872 -4.623 -CUV S2 S ST 0.000 -1.851 -0.383 -4.665 -CUV HS2 H H 0.000 -2.841 -0.362 -5.401 -CUV FE3 FE FE 0.000 -0.212 0.739 -5.360 -CUV S4 S S2 0.000 -0.141 1.711 -3.336 -CUV FE1 FE FE 0.000 -2.086 0.608 -2.867 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUV NI n/a FE2 START -CUV FE2 NI S3 . -CUV S3 FE2 FE4 . -CUV FE4 S3 S2 . -CUV S1 FE4 . . -CUV S2 FE4 FE3 . -CUV HS2 S2 . . -CUV FE3 S2 S4 . -CUV S4 FE3 FE1 . -CUV FE1 S4 . END -CUV S1 FE3 . ADD -CUV S2 FE1 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CUV NI NI1 NI NI 0 0 N N N N N N 22.572 1.709 11.185 NI CUV 1 +CUV S1 S1 S S 0 1 N N N N N N 26.373 0.906 7.607 S1 CUV 2 +CUV S2 S2 S S 0 1 N N N N N N 23.051 1.258 5.884 S2 CUV 3 +CUV S3 S3 S S 0 1 N N N N N N 23.960 -1.964 8.157 S3 CUV 4 +CUV S4 S4 S S 0 1 N N N N N N 24.036 3.849 8.415 S4 CUV 5 +CUV FE1 FE1 FE FE 0 0 N N N N N N 22.360 2.285 7.870 FE1 CUV 6 +CUV FE2 FE2 FE FE 0 0 N N N N N N 22.400 -0.569 9.174 FE2 CUV 7 +CUV FE3 FE3 FE FE 0 0 N N N N N N 24.820 2.455 6.815 FE3 CUV 8 +CUV FE4 FE4 FE FE 0 0 N N N N N N 24.549 -0.273 6.718 FE4 CUV 9 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUV S1 FE3 single 2.235 0.020 2.235 0.020 -CUV S1 FE4 single 2.235 0.020 2.235 0.020 -CUV S2 FE1 single 2.135 0.020 2.135 0.020 -CUV FE3 S2 single 2.135 0.020 2.135 0.020 -CUV S2 FE4 single 2.135 0.020 2.135 0.020 -CUV S3 FE2 single 2.235 0.020 2.235 0.020 -CUV FE4 S3 single 2.235 0.020 2.235 0.020 -CUV FE1 S4 single 2.235 0.020 2.235 0.020 -CUV S4 FE3 single 2.235 0.020 2.235 0.020 -CUV FE2 NI single 2.635 0.020 2.635 0.020 -CUV HS2 S2 single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CUV S1 FE3 SING N N 1 2.27 0.04 2.27 0.04 +CUV S1 FE4 SING N N 2 2.28 0.04 2.28 0.04 +CUV S2 FE1 SING N N 3 2.33 0.1 2.33 0.1 +CUV S2 FE3 SING N N 4 2.28 0.04 2.28 0.04 +CUV S2 FE4 SING N N 5 2.28 0.04 2.28 0.04 +CUV S3 FE2 SING N N 6 2.33 0.1 2.33 0.1 +CUV S3 FE4 SING N N 7 2.27 0.04 2.27 0.04 +CUV S4 FE1 SING N N 8 2.33 0.1 2.33 0.1 +CUV S4 FE3 SING N N 9 2.27 0.04 2.27 0.04 +CUV FE2 NI SING N N 10 0.00 0.00 0.00 0.00 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CUV InChI InChI 1.03 InChI=1S/4Fe.Ni.4S +CUV InChIKey InChI 1.03 QGLWBXDZIHZONR-UHFFFAOYSA-N +CUV SMILES_CANONICAL CACTVS 3.385 "[Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1" +CUV SMILES CACTVS 3.385 "[Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1" +CUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 S1[Fe][S]2[Fe]1S[Fe]2S[Fe][Ni] +CUV SMILES "OpenEye OEToolkits" 2.0.6 S1[Fe][S]2[Fe]1S[Fe]2S[Fe][Ni] + +_pdbx_chem_comp_identifier.comp_id CUV +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 2.0.6 +_pdbx_chem_comp_identifier.identifier +1$l^{3},3,5-trithia-2$l^{3},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-2-ylsulfanyl(nickelio)iron + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CUV 'Create component' 2017-10-03 RCSB +CUV 'Initial release' 2018-10-03 RCSB +CUV 'Modify synonyms' 2020-06-05 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id CUV +_pdbx_chem_comp_synonyms.name "C cluster, oxidized" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id CUV +_pdbe_chem_comp_synonyms.name 'C cluster, oxidized' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CUV NI Ni -3.770 -1.427 1 +CUV S1 S 1.575 -1.055 2 +CUV S2 S 0.511 0.780 3 +CUV S3 S -1.172 -1.422 4 +CUV S4 S 2.346 1.844 5 +CUV FE1 Fe 0.897 2.230 6 +CUV FE2 Fe -2.473 -0.674 7 +CUV FE3 Fe 1.961 0.394 8 +CUV FE4 Fe 0.125 -0.670 9 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CUV S1 FE3 SINGLE NONE 1 +CUV S1 FE4 SINGLE NONE 2 +CUV S2 FE1 SINGLE NONE 3 +CUV S2 FE3 SINGLE NONE 4 +CUV S2 FE4 SINGLE NONE 5 +CUV S3 FE2 SINGLE NONE 6 +CUV S3 FE4 SINGLE NONE 7 +CUV S4 FE1 SINGLE NONE 8 +CUV S4 FE3 SINGLE NONE 9 +CUV FE2 NI SINGLE NONE 10 + +_pdbe_chem_comp_substructure.comp_id CUV +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe]S[Fe]12' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/3Fe.3S +_pdbe_chem_comp_substructure.substructure_inchikeys IAVISRBOGCXYND-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +CUV S1 S1 1 +CUV S2 S1 1 +CUV S4 S1 1 +CUV FE1 S1 1 +CUV FE3 S1 1 +CUV FE4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id CUV +_pdbe_chem_comp_rdkit_properties.exactmw 409.563 +_pdbe_chem_comp_rdkit_properties.amw 410.341 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 2 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 2 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 89.360 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.580 +_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 +_pdbe_chem_comp_rdkit_properties.chi0v 12.034 +_pdbe_chem_comp_rdkit_properties.chi1v 17.969 +_pdbe_chem_comp_rdkit_properties.chi2v 63.956 +_pdbe_chem_comp_rdkit_properties.chi3v 63.956 +_pdbe_chem_comp_rdkit_properties.chi4v 90.898 +_pdbe_chem_comp_rdkit_properties.chi0n 3.363 +_pdbe_chem_comp_rdkit_properties.chi1n 1.411 +_pdbe_chem_comp_rdkit_properties.chi2n 0.412 +_pdbe_chem_comp_rdkit_properties.chi3n 0.412 +_pdbe_chem_comp_rdkit_properties.chi4n 0.199 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.971 +_pdbe_chem_comp_rdkit_properties.kappa1 9.524 +_pdbe_chem_comp_rdkit_properties.kappa2 4.462 +_pdbe_chem_comp_rdkit_properties.kappa3 2.071 +_pdbe_chem_comp_rdkit_properties.Phi 4.721 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +CUV UniChem PDBe CUV +CUV UniChem PDBe RQM +CUV UniChem PDBe XCC +CUV UniChem ChEBI 47739 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +CUV NI 2.727 1.753 -0.181 ETKDGv3 1 +CUV S1 -1.119 -1.871 0.704 ETKDGv3 2 +CUV S2 -0.548 0.618 -0.347 ETKDGv3 3 +CUV S3 1.346 -0.993 0.242 ETKDGv3 4 +CUV S4 -2.472 0.170 -0.350 ETKDGv3 5 +CUV FE1 -0.729 1.641 -1.287 ETKDGv3 6 +CUV FE2 3.041 -0.322 0.952 ETKDGv3 7 +CUV FE3 -2.321 0.108 0.235 ETKDGv3 8 +CUV FE4 0.074 -1.104 0.175 ETKDGv3 9 loop_ _chem_comp_angle.comp_id @@ -77,58 +269,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUV NI FE2 S3 144.000 3.000 -CUV FE2 S3 FE4 90.250 3.000 -CUV S3 FE4 S1 90.000 3.000 -CUV S3 FE4 S2 90.000 3.000 -CUV S1 FE4 S2 90.000 3.000 -CUV FE4 S1 FE3 71.787 3.000 -CUV FE4 S2 HS2 109.500 3.000 -CUV FE4 S2 FE3 109.500 3.000 -CUV FE4 S2 FE1 109.500 3.000 -CUV HS2 S2 FE3 109.500 3.000 -CUV HS2 S2 FE1 109.500 3.000 -CUV FE3 S2 FE1 109.500 3.000 -CUV S2 FE3 S4 90.000 3.000 -CUV S2 FE3 S1 90.000 3.000 -CUV S4 FE3 S1 90.000 3.000 -CUV FE3 S4 FE1 70.969 3.000 -CUV S4 FE1 S2 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUV var_1 FE4 S3 FE2 NI 0.000 20.000 3 -CUV var_2 FE2 S3 FE4 S2 -35.449 20.000 3 -CUV var_3 S3 FE4 S1 FE3 -135.091 20.000 3 -CUV var_4 FE4 S1 FE3 S2 -1.606 20.000 3 -CUV var_5 S3 FE4 S2 FE3 127.605 20.000 3 -CUV var_6 FE4 S2 FE1 S4 0.000 20.000 3 -CUV var_7 FE4 S2 FE3 S4 -122.239 20.000 3 -CUV var_8 S2 FE3 S4 FE1 14.015 20.000 3 -CUV var_9 FE3 S4 FE1 S2 0.000 20.000 3 +CUV S4 FE1 S2 119.999 5.0 +CUV S1 FE3 S2 109.495 7.609 +CUV S1 FE3 S4 109.495 7.609 +CUV S2 FE3 S4 109.495 7.609 +CUV S2 FE4 S1 109.495 7.609 +CUV S2 FE4 S3 109.495 7.609 +CUV S1 FE4 S3 109.495 7.609 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CUV chir_01 S2 FE1 FE3 FE4 negativ . . . . . -CUV chir_02 FE1 S4 . S2 cross1 . . . . . -CUV chir_03 FE2 . . NI cross5 . S3 . . . -CUV chir_04 FE3 S2 S4 S1 both . . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUV servalcat 0.4.62 'optimization tool' diff --git a/c/CUZ.cif b/c/CUZ.cif index d9b8ef53da..652fb923bf 100644 --- a/c/CUZ.cif +++ b/c/CUZ.cif @@ -7,110 +7,244 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUZ CUZ '(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ' NON-POLYMER 5 5 . +CUZ CUZ cuz NON-POLYMER 1 1 '.' data_comp_CUZ +_chem_comp.id CUZ +_chem_comp.name "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cu4 S" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-11-02 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 286.249 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CUZ +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 1QNI +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -CUZ CU1 CU CU 0.000 109.445 32.490 -5.787 -CUZ S1 S ST 0.000 109.822 34.742 -5.721 -CUZ CU2 CU CU 0.000 112.056 34.438 -5.106 -CUZ CU3 CU CU 0.000 110.644 34.065 -8.097 -CUZ CU4 CU CU 0.000 108.226 33.930 -7.437 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUZ CU1 n/a S1 START -CUZ S1 CU1 CU4 . -CUZ CU2 S1 . . -CUZ CU3 S1 . . -CUZ CU4 S1 . END -CUZ CU1 CU3 . ADD -CUZ CU1 CU4 . ADD -CUZ CU2 CU3 . ADD -CUZ CU2 CU4 . ADD -CUZ CU3 CU4 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CUZ CU1 CU1 CU CU 0 0 N N N N N N 109.445 32.490 -5.787 CU1 CUZ 1 +CUZ CU2 CU2 CU CU 0 0 N N N N N N 112.056 34.438 -5.106 CU2 CUZ 2 +CUZ CU3 CU3 CU CU 0 0 N N N N N N 110.644 34.065 -8.097 CU3 CUZ 3 +CUZ CU4 CU4 CU CU 0 0 N N N N N N 108.226 33.930 -7.437 CU4 CUZ 4 +CUZ S1 S1 S S 0 1 N N N N N N 109.822 34.742 -5.721 S1 CUZ 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUZ CU1 CU3 single 2.750 0.020 2.750 0.020 -CUZ CU1 CU4 single 2.750 0.020 2.750 0.020 -CUZ S1 CU1 single 2.275 0.020 2.275 0.020 -CUZ CU2 CU3 single 2.750 0.020 2.750 0.020 -CUZ CU2 CU4 single 2.750 0.020 2.750 0.020 -CUZ CU2 S1 single 2.275 0.020 2.275 0.020 -CUZ CU3 CU4 single 2.750 0.020 2.750 0.020 -CUZ CU3 S1 single 2.275 0.020 2.275 0.020 -CUZ CU4 S1 single 2.275 0.020 2.275 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CUZ CU1 S1 SING N N 3 2.2 0.06 2.2 0.06 +CUZ CU2 S1 SING N N 6 2.2 0.06 2.2 0.06 +CUZ CU3 S1 SING N N 8 2.22 0.08 2.22 0.08 +CUZ CU4 S1 SING N N 9 2.15 0.01 2.15 0.01 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CUZ SMILES_CANONICAL CACTVS 3.341 "[Cu]|12|[Cu]|34|[Cu]5|[Cu]|1|3[S]245" +CUZ SMILES CACTVS 3.341 "[Cu]|12|[Cu]|34|[Cu]5|[Cu]|1|3[S]245" +CUZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S123[Cu]4[Cu]15[Cu]24[Cu]35 +CUZ SMILES "OpenEye OEToolkits" 1.5.0 S123[Cu]4[Cu]15[Cu]24[Cu]35 +CUZ InChI InChI 1.03 InChI=1S/4Cu.S +CUZ InChIKey InChI 1.03 IGIWMDIIFLPFOP-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CUZ 'Create component' 1999-11-02 EBI +CUZ 'Modify descriptor' 2011-06-04 RCSB + +_pdbe_chem_comp_drugbank_details.comp_id CUZ +_pdbe_chem_comp_drugbank_details.drugbank_id DB03151 +_pdbe_chem_comp_drugbank_details.type 'small molecule' +_pdbe_chem_comp_drugbank_details.name mu4-sulfido-quadro-tetracopper +_pdbe_chem_comp_drugbank_details.description ? +_pdbe_chem_comp_drugbank_details.cas_number ? +_pdbe_chem_comp_drugbank_details.mechanism_of_action ? + +_pdbe_chem_comp_synonyms.comp_id CUZ +_pdbe_chem_comp_synonyms.name 'μ4-sulfido-quadro-tetracopper' +_pdbe_chem_comp_synonyms.provenance DrugBank +_pdbe_chem_comp_synonyms.type ? + +_pdbe_chem_comp_drugbank_classification.comp_id CUZ +_pdbe_chem_comp_drugbank_classification.drugbank_id DB03151 +_pdbe_chem_comp_drugbank_classification.parent 'Metalloheterocyclic compounds' +_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds' +_pdbe_chem_comp_drugbank_classification.class 'Metalloheterocyclic compounds' +_pdbe_chem_comp_drugbank_classification.superclass 'Organoheterocyclic compounds' +_pdbe_chem_comp_drugbank_classification.description +'This compound belongs to the class of organic compounds known as metalloheterocyclic compounds. These are heterocyclic compounds contain one metal ring atom.' + +loop_ +_pdbe_chem_comp_drugbank_targets.comp_id +_pdbe_chem_comp_drugbank_targets.drugbank_id +_pdbe_chem_comp_drugbank_targets.name +_pdbe_chem_comp_drugbank_targets.organism +_pdbe_chem_comp_drugbank_targets.uniprot_id +_pdbe_chem_comp_drugbank_targets.pharmacologically_active +_pdbe_chem_comp_drugbank_targets.ordinal +CUZ DB03151 Oxidoreductase 'Marinobacter hydrocarbonoclasticus' Q7SIA3 unknown 1 +CUZ DB03151 'Nitrous-oxide reductase' 'Paracoccus denitrificans' Q51705 unknown 2 + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -CUZ CU3 CU1 CU4 60.000 3.000 -CUZ S1 CU1 CU3 52.815 3.000 -CUZ S1 CU1 CU4 52.815 3.000 -CUZ CU1 S1 CU2 109.500 3.000 -CUZ CU1 S1 CU3 74.371 3.000 -CUZ CU1 S1 CU4 74.371 3.000 -CUZ CU2 S1 CU3 74.371 3.000 -CUZ CU2 S1 CU4 74.371 3.000 -CUZ CU3 S1 CU4 74.371 3.000 -CUZ S1 CU2 CU3 52.815 3.000 -CUZ S1 CU2 CU4 52.815 3.000 -CUZ CU3 CU2 CU4 60.000 3.000 -CUZ S1 CU3 CU1 52.815 3.000 -CUZ S1 CU3 CU2 52.815 3.000 -CUZ S1 CU3 CU4 52.815 3.000 -CUZ CU1 CU3 CU2 90.000 3.000 -CUZ CU1 CU3 CU4 60.000 3.000 -CUZ CU2 CU3 CU4 60.000 3.000 -CUZ S1 CU4 CU1 52.815 3.000 -CUZ S1 CU4 CU2 52.815 3.000 -CUZ S1 CU4 CU3 52.815 3.000 -CUZ CU1 CU4 CU2 90.000 3.000 -CUZ CU1 CU4 CU3 60.000 3.000 -CUZ CU2 CU4 CU3 60.000 3.000 +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CUZ CU1 Cu 0.000 0.000 1 +CUZ CU2 Cu 0.000 0.000 2 +CUZ CU3 Cu 0.000 0.000 3 +CUZ CU4 Cu 0.000 0.000 4 +CUZ S1 S 0.000 0.000 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CUZ CU3 CU1 SINGLE BEGINWEDGE 1 +CUZ CU4 CU1 SINGLE BEGINDASH 2 +CUZ CU1 S1 SINGLE NONE 3 +CUZ CU2 CU3 SINGLE NONE 4 +CUZ CU2 CU4 SINGLE NONE 5 +CUZ CU2 S1 SINGLE NONE 6 +CUZ CU3 CU4 SINGLE NONE 7 +CUZ CU3 S1 SINGLE NONE 8 +CUZ CU4 S1 SINGLE NONE 9 + +_pdbe_chem_comp_substructure.comp_id CUZ +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles '[Cu]12S34[Cu]5[Cu@]13[Cu@@]254' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Cu.S +_pdbe_chem_comp_substructure.substructure_inchikeys IGIWMDIIFLPFOP-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +CUZ CU1 S1 1 +CUZ CU2 S1 1 +CUZ CU3 S1 1 +CUZ CU4 S1 1 +CUZ S1 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id CUZ +_pdbe_chem_comp_rdkit_properties.exactmw 283.690 +_pdbe_chem_comp_rdkit_properties.amw 286.251 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 33.628 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.638 +_pdbe_chem_comp_rdkit_properties.CrippenMR 7.591 +_pdbe_chem_comp_rdkit_properties.chi0v 6.197 +_pdbe_chem_comp_rdkit_properties.chi1v 13.818 +_pdbe_chem_comp_rdkit_properties.chi2v 112.347 +_pdbe_chem_comp_rdkit_properties.chi3v 112.347 +_pdbe_chem_comp_rdkit_properties.chi4v 231.571 +_pdbe_chem_comp_rdkit_properties.chi0n 1.614 +_pdbe_chem_comp_rdkit_properties.chi1n 0.947 +_pdbe_chem_comp_rdkit_properties.chi2n 0.693 +_pdbe_chem_comp_rdkit_properties.chi3n 0.693 +_pdbe_chem_comp_rdkit_properties.chi4n 0.349 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.428 +_pdbe_chem_comp_rdkit_properties.kappa1 2.350 +_pdbe_chem_comp_rdkit_properties.kappa2 0.271 +_pdbe_chem_comp_rdkit_properties.kappa3 0.048 +_pdbe_chem_comp_rdkit_properties.Phi 0.127 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CUZ var_1 CU1 S1 CU2 CU3 76.386 20.000 1 +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +CUZ UniChem DrugBank DB03151 +CUZ UniChem PDBe CUZ +CUZ UniChem ChEBI 33730 +CUZ UniChem 'Probes And Drugs' PD007670 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -CUZ chir_01 S1 CU1 CU2 CU3 negativ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CUZ servalcat 0.4.62 'optimization tool' diff --git a/c/CV0.cif b/c/CV0.cif new file mode 100644 index 0000000000..9eb558132c --- /dev/null +++ b/c/CV0.cif @@ -0,0 +1,614 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CV0 CV0 "MESOPORPHYRIN IX CONTAINING Rh" NON-POLYMER 76 42 . + +data_comp_CV0 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CV0 RH RH RH RH 2.00 -1.580 -1.055 13.968 +CV0 O1A O1A O OC -1 -5.269 -6.888 18.043 +CV0 CGA CGA C C 0 -4.072 -7.239 17.989 +CV0 O2A O2A O O 0 -3.656 -8.363 18.341 +CV0 CBA CBA C CH2 0 -3.055 -6.233 17.458 +CV0 CAA CAA C CH2 0 -2.969 -6.161 15.936 +CV0 C2A C2A C CR5 0 -2.115 -5.031 15.420 +CV0 C1A C1A C CR5 0 -2.541 -3.742 15.161 +CV0 CHA CHA C C1 0 -3.843 -3.218 15.286 +CV0 C3A C3A C CR5 0 -0.775 -5.080 15.143 +CV0 CMA CMA C CH3 0 0.109 -6.293 15.291 +CV0 C4A C4A C CR5 0 -0.402 -3.835 14.692 +CV0 CHB CHB C C1 0 0.876 -3.392 14.289 +CV0 C1B C1B C CR5 0 1.346 -2.101 13.968 +CV0 C2B C2B C CR5 0 2.646 -1.664 13.853 +CV0 CMB CMB C CH3 0 3.901 -2.484 14.017 +CV0 C3B C3B C CR5 0 2.606 -0.330 13.545 +CV0 CAB CAB C CH2 0 3.793 0.571 13.305 +CV0 CBB CBB C CH3 0 4.182 0.650 11.835 +CV0 NB NB N NRD5 -1 0.515 -1.050 13.755 +CV0 NA NA N NRD5 0 -1.489 -3.025 14.704 +CV0 ND ND N NRD5 -1 -3.676 -1.069 14.161 +CV0 C4D C4D C CR5 0 -4.406 -2.040 14.758 +CV0 C3D C3D C CR5 0 -5.739 -1.674 14.719 +CV0 CAD CAD C CH2 0 -6.895 -2.473 15.265 +CV0 CBD CBD C CH2 0 -7.470 -3.485 14.277 +CV0 CGD CGD C C 0 -8.673 -4.266 14.799 +CV0 O1D O1D O OC -1 -8.457 -5.285 15.487 +CV0 O2D O2D O O 0 -9.814 -3.846 14.510 +CV0 NC NC N NRD5 0 -1.661 0.923 13.250 +CV0 C1C C1C C CR5 0 -0.599 1.726 12.990 +CV0 CHC CHC C C1 0 0.735 1.309 13.190 +CV0 C4B C4B C CR5 0 1.274 0.039 13.486 +CV0 C2C C2C C CR5 0 -1.066 2.927 12.505 +CV0 CMC CMC C CH3 0 -0.250 4.119 12.074 +CV0 C3C C3C C CR5 0 -2.433 2.859 12.481 +CV0 CAC CAC C CH2 0 -3.378 3.942 12.024 +CV0 CBC CBC C CH3 0 -3.749 3.815 10.552 +CV0 C4C C4C C CR5 0 -2.790 1.603 12.938 +CV0 CHD CHD C C1 0 -4.088 1.076 13.101 +CV0 C1D C1D C CR5 0 -4.528 -0.098 13.747 +CV0 C2D C2D C CR5 0 -5.810 -0.460 14.089 +CV0 CMD CMD C CH3 0 -7.072 0.323 13.833 +CV0 H2 H2 H H 0 -3.286 -5.341 17.804 +CV0 H3 H3 H H 0 -2.167 -6.468 17.814 +CV0 H4 H4 H H 0 -2.627 -7.018 15.599 +CV0 H5 H5 H H 0 -3.879 -6.071 15.576 +CV0 H6 H6 H H 0 -4.451 -3.783 15.739 +CV0 H7 H7 H H 0 -0.158 -6.807 16.069 +CV0 H8 H8 H H 0 1.033 -6.021 15.403 +CV0 H9 H9 H H 0 0.032 -6.849 14.498 +CV0 H10 H10 H H 0 1.540 -4.065 14.282 +CV0 H11 H11 H H 0 3.699 -3.324 14.456 +CV0 H12 H12 H H 0 4.543 -1.999 14.560 +CV0 H13 H13 H H 0 4.288 -2.662 13.145 +CV0 H14 H14 H H 0 3.582 1.478 13.626 +CV0 H15 H15 H H 0 4.566 0.252 13.824 +CV0 H16 H16 H H 0 4.950 1.242 11.732 +CV0 H17 H17 H H 0 3.433 0.998 11.317 +CV0 H18 H18 H H 0 4.414 -0.240 11.511 +CV0 H19 H19 H H 0 -6.607 -2.953 16.072 +CV0 H20 H20 H H 0 -7.613 -1.868 15.549 +CV0 H21 H21 H H 0 -7.737 -3.010 13.457 +CV0 H22 H22 H H 0 -6.763 -4.125 14.032 +CV0 H24 H24 H H 0 1.383 1.985 13.059 +CV0 H25 H25 H H 0 0.670 4.021 12.361 +CV0 H26 H26 H H 0 -0.613 4.927 12.472 +CV0 H27 H27 H H 0 -0.277 4.198 11.107 +CV0 H28 H28 H H 0 -4.202 3.902 12.562 +CV0 H29 H29 H H 0 -2.974 4.826 12.177 +CV0 H30 H30 H H 0 -4.360 4.534 10.306 +CV0 H31 H31 H H 0 -4.182 2.955 10.397 +CV0 H32 H32 H H 0 -2.943 3.875 10.006 +CV0 H33 H33 H H 0 -4.779 1.632 12.774 +CV0 H34 H34 H H 0 -7.803 -0.281 13.628 +CV0 H35 H35 H H 0 -6.947 0.922 13.081 +CV0 H36 H36 H H 0 -7.297 0.843 14.622 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CV0 O1A O(CCO) +CV0 CGA C(CCHH)(O)2 +CV0 O2A O(CCO) +CV0 CBA C(CC[5a]HH)(COO)(H)2 +CV0 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +CV0 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CV0 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 CHA C(C[5a]C[5a]N[5a])2(H) +CV0 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CV0 CMA C(C[5a]C[5a]2)(H)3 +CV0 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 CHB C(C[5a]C[5a]N[5a])2(H) +CV0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CV0 CMB C(C[5a]C[5a]2)(H)3 +CV0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CV0 CAB C(C[5a]C[5a]2)(CH3)(H)2 +CV0 CBB C(CC[5a]HH)(H)3 +CV0 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +CV0 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +CV0 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +CV0 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CV0 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +CV0 CBD C(CC[5a]HH)(COO)(H)2 +CV0 CGD C(CCHH)(O)2 +CV0 O1D O(CCO) +CV0 O2D O(CCO) +CV0 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +CV0 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 CHC C(C[5a]C[5a]N[5a])2(H) +CV0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CV0 CMC C(C[5a]C[5a]2)(H)3 +CV0 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CV0 CAC C(C[5a]C[5a]2)(CH3)(H)2 +CV0 CBC C(CC[5a]HH)(H)3 +CV0 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 CHD C(C[5a]C[5a]N[5a])2(H) +CV0 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CV0 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +CV0 CMD C(C[5a]C[5a]2)(H)3 +CV0 H2 H(CCCH) +CV0 H3 H(CCCH) +CV0 H4 H(CC[5a]CH) +CV0 H5 H(CC[5a]CH) +CV0 H6 H(CC[5a]2) +CV0 H7 H(CC[5a]HH) +CV0 H8 H(CC[5a]HH) +CV0 H9 H(CC[5a]HH) +CV0 H10 H(CC[5a]2) +CV0 H11 H(CC[5a]HH) +CV0 H12 H(CC[5a]HH) +CV0 H13 H(CC[5a]HH) +CV0 H14 H(CC[5a]CH) +CV0 H15 H(CC[5a]CH) +CV0 H16 H(CCHH) +CV0 H17 H(CCHH) +CV0 H18 H(CCHH) +CV0 H19 H(CC[5a]CH) +CV0 H20 H(CC[5a]CH) +CV0 H21 H(CCCH) +CV0 H22 H(CCCH) +CV0 H24 H(CC[5a]2) +CV0 H25 H(CC[5a]HH) +CV0 H26 H(CC[5a]HH) +CV0 H27 H(CC[5a]HH) +CV0 H28 H(CC[5a]CH) +CV0 H29 H(CC[5a]CH) +CV0 H30 H(CCHH) +CV0 H31 H(CCHH) +CV0 H32 H(CCHH) +CV0 H33 H(CC[5a]2) +CV0 H34 H(CC[5a]HH) +CV0 H35 H(CC[5a]HH) +CV0 H36 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CV0 NC RH SING n 2.11 0.02 2.11 0.02 +CV0 NB RH SING n 2.11 0.02 2.11 0.02 +CV0 RH ND SING n 2.11 0.02 2.11 0.02 +CV0 RH NA SING n 2.11 0.02 2.11 0.02 +CV0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +CV0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +CV0 CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +CV0 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +CV0 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +CV0 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +CV0 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +CV0 C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +CV0 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 CHC C4B SINGLE n 1.393 0.0200 1.393 0.0200 +CV0 C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +CV0 NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +CV0 C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +CV0 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +CV0 C3B C4B DOUBLE y 1.374 0.0147 1.374 0.0147 +CV0 NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 C2B C3B SINGLE y 1.361 0.0149 1.361 0.0149 +CV0 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +CV0 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +CV0 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 C1B C2B DOUBLE y 1.361 0.0165 1.361 0.0165 +CV0 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +CV0 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +CV0 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +CV0 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +CV0 CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +CV0 C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +CV0 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +CV0 C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +CV0 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +CV0 CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +CV0 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +CV0 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +CV0 C1A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +CV0 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +CV0 C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +CV0 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +CV0 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +CV0 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +CV0 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +CV0 CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +CV0 CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +CV0 CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +CV0 O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +CV0 CBA H2 SINGLE n 1.092 0.0100 0.985 0.0125 +CV0 CBA H3 SINGLE n 1.092 0.0100 0.985 0.0125 +CV0 CAA H4 SINGLE n 1.092 0.0100 0.983 0.0149 +CV0 CAA H5 SINGLE n 1.092 0.0100 0.983 0.0149 +CV0 CHA H6 SINGLE n 1.085 0.0150 0.948 0.0107 +CV0 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CHB H10 SINGLE n 1.085 0.0150 0.948 0.0107 +CV0 CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CAB H14 SINGLE n 1.092 0.0100 0.985 0.0107 +CV0 CAB H15 SINGLE n 1.092 0.0100 0.985 0.0107 +CV0 CBB H16 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CBB H17 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CBB H18 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CAD H19 SINGLE n 1.092 0.0100 0.983 0.0149 +CV0 CAD H20 SINGLE n 1.092 0.0100 0.983 0.0149 +CV0 CBD H21 SINGLE n 1.092 0.0100 0.985 0.0125 +CV0 CBD H22 SINGLE n 1.092 0.0100 0.985 0.0125 +CV0 CHC H24 SINGLE n 1.085 0.0150 0.948 0.0107 +CV0 CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMC H27 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CAC H28 SINGLE n 1.092 0.0100 0.985 0.0107 +CV0 CAC H29 SINGLE n 1.092 0.0100 0.985 0.0107 +CV0 CBC H30 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CBC H31 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CBC H32 SINGLE n 1.092 0.0100 0.975 0.0134 +CV0 CHD H33 SINGLE n 1.085 0.0150 0.948 0.0107 +CV0 CMD H34 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMD H35 SINGLE n 1.092 0.0100 0.971 0.0135 +CV0 CMD H36 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CV0 CBA CGA O2A 117.968 3.00 +CV0 CBA CGA O1A 117.968 3.00 +CV0 O2A CGA O1A 124.063 1.82 +CV0 CAA CBA CGA 114.716 3.00 +CV0 CAA CBA H2 108.790 1.50 +CV0 CAA CBA H3 108.790 1.50 +CV0 CGA CBA H2 108.586 1.50 +CV0 CGA CBA H3 108.586 1.50 +CV0 H2 CBA H3 107.505 1.50 +CV0 C2A CAA CBA 113.932 3.00 +CV0 C2A CAA H4 109.001 1.50 +CV0 C2A CAA H5 109.001 1.50 +CV0 CBA CAA H4 108.631 1.50 +CV0 CBA CAA H5 108.631 1.50 +CV0 H4 CAA H5 107.419 2.31 +CV0 C1A C2A C3A 108.632 3.00 +CV0 C1A C2A CAA 125.377 3.00 +CV0 C3A C2A CAA 125.990 1.50 +CV0 NA C1A CHA 122.751 3.00 +CV0 NA C1A C2A 108.743 1.50 +CV0 CHA C1A C2A 128.506 3.00 +CV0 C4D CHA C1A 124.237 3.00 +CV0 C4D CHA H6 117.882 3.00 +CV0 C1A CHA H6 117.882 3.00 +CV0 C4A C3A C2A 108.632 3.00 +CV0 C4A C3A CMA 126.624 1.50 +CV0 C2A C3A CMA 124.744 3.00 +CV0 C3A CMA H7 109.572 1.50 +CV0 C3A CMA H8 109.572 1.50 +CV0 C3A CMA H9 109.572 1.50 +CV0 H7 CMA H8 109.322 1.87 +CV0 H7 CMA H9 109.322 1.87 +CV0 H8 CMA H9 109.322 1.87 +CV0 CHB C4A NA 122.751 3.00 +CV0 CHB C4A C3A 128.506 3.00 +CV0 NA C4A C3A 108.743 1.50 +CV0 C1B CHB C4A 124.237 3.00 +CV0 C1B CHB H10 117.882 3.00 +CV0 C4A CHB H10 117.882 3.00 +CV0 NB C1B C2B 108.743 1.50 +CV0 NB C1B CHB 122.751 3.00 +CV0 C2B C1B CHB 128.506 3.00 +CV0 C3B C2B C1B 108.632 3.00 +CV0 C3B C2B CMB 124.744 3.00 +CV0 C1B C2B CMB 126.624 1.50 +CV0 C2B CMB H11 109.572 1.50 +CV0 C2B CMB H12 109.572 1.50 +CV0 C2B CMB H13 109.572 1.50 +CV0 H11 CMB H12 109.322 1.87 +CV0 H11 CMB H13 109.322 1.87 +CV0 H12 CMB H13 109.322 1.87 +CV0 CAB C3B C4B 125.476 3.00 +CV0 CAB C3B C2B 125.891 1.50 +CV0 C4B C3B C2B 108.632 3.00 +CV0 CBB CAB C3B 112.705 1.50 +CV0 CBB CAB H14 108.996 1.50 +CV0 CBB CAB H15 108.996 1.50 +CV0 C3B CAB H14 109.068 1.50 +CV0 C3B CAB H15 109.068 1.50 +CV0 H14 CAB H15 107.849 1.50 +CV0 CAB CBB H16 109.532 1.50 +CV0 CAB CBB H17 109.532 1.50 +CV0 CAB CBB H18 109.532 1.50 +CV0 H16 CBB H17 109.323 2.47 +CV0 H16 CBB H18 109.323 2.47 +CV0 H17 CBB H18 109.323 2.47 +CV0 C4B NB C1B 105.249 3.00 +CV0 C4A NA C1A 105.249 3.00 +CV0 C1D ND C4D 105.249 3.00 +CV0 ND C4D C3D 108.743 1.50 +CV0 ND C4D CHA 122.751 3.00 +CV0 C3D C4D CHA 128.506 3.00 +CV0 C2D C3D C4D 108.632 3.00 +CV0 C2D C3D CAD 125.990 1.50 +CV0 C4D C3D CAD 125.377 3.00 +CV0 CBD CAD C3D 113.932 3.00 +CV0 CBD CAD H19 108.631 1.50 +CV0 CBD CAD H20 108.631 1.50 +CV0 C3D CAD H19 109.001 1.50 +CV0 C3D CAD H20 109.001 1.50 +CV0 H19 CAD H20 107.419 2.31 +CV0 CGD CBD CAD 114.716 3.00 +CV0 CGD CBD H21 108.586 1.50 +CV0 CGD CBD H22 108.586 1.50 +CV0 CAD CBD H21 108.790 1.50 +CV0 CAD CBD H22 108.790 1.50 +CV0 H21 CBD H22 107.505 1.50 +CV0 O2D CGD CBD 117.968 3.00 +CV0 O2D CGD O1D 124.063 1.82 +CV0 CBD CGD O1D 117.968 3.00 +CV0 C1C NC C4C 105.249 3.00 +CV0 C2C C1C CHC 128.506 3.00 +CV0 C2C C1C NC 108.743 1.50 +CV0 CHC C1C NC 122.751 3.00 +CV0 C1C CHC C4B 124.237 3.00 +CV0 C1C CHC H24 117.882 3.00 +CV0 C4B CHC H24 117.882 3.00 +CV0 CHC C4B C3B 128.506 3.00 +CV0 CHC C4B NB 122.751 3.00 +CV0 C3B C4B NB 108.743 1.50 +CV0 CMC C2C C3C 124.744 3.00 +CV0 CMC C2C C1C 126.624 1.50 +CV0 C3C C2C C1C 108.632 3.00 +CV0 C2C CMC H25 109.572 1.50 +CV0 C2C CMC H26 109.572 1.50 +CV0 C2C CMC H27 109.572 1.50 +CV0 H25 CMC H26 109.322 1.87 +CV0 H25 CMC H27 109.322 1.87 +CV0 H26 CMC H27 109.322 1.87 +CV0 CAC C3C C2C 125.891 1.50 +CV0 CAC C3C C4C 125.476 3.00 +CV0 C2C C3C C4C 108.632 3.00 +CV0 CBC CAC C3C 112.705 1.50 +CV0 CBC CAC H28 108.996 1.50 +CV0 CBC CAC H29 108.996 1.50 +CV0 C3C CAC H28 109.068 1.50 +CV0 C3C CAC H29 109.068 1.50 +CV0 H28 CAC H29 107.849 1.50 +CV0 CAC CBC H30 109.532 1.50 +CV0 CAC CBC H31 109.532 1.50 +CV0 CAC CBC H32 109.532 1.50 +CV0 H30 CBC H31 109.323 2.47 +CV0 H30 CBC H32 109.323 2.47 +CV0 H31 CBC H32 109.323 2.47 +CV0 C3C C4C NC 108.743 1.50 +CV0 C3C C4C CHD 128.506 3.00 +CV0 NC C4C CHD 122.751 3.00 +CV0 C4C CHD C1D 124.237 3.00 +CV0 C4C CHD H33 117.882 3.00 +CV0 C1D CHD H33 117.882 3.00 +CV0 CHD C1D C2D 128.506 3.00 +CV0 CHD C1D ND 122.751 3.00 +CV0 C2D C1D ND 108.743 1.50 +CV0 C1D C2D CMD 126.624 1.50 +CV0 C1D C2D C3D 108.632 3.00 +CV0 CMD C2D C3D 124.744 3.00 +CV0 C2D CMD H34 109.572 1.50 +CV0 C2D CMD H35 109.572 1.50 +CV0 C2D CMD H36 109.572 1.50 +CV0 H34 CMD H35 109.322 1.87 +CV0 H34 CMD H36 109.322 1.87 +CV0 H35 CMD H36 109.322 1.87 +CV0 ND RH NB 180.0 5.0 +CV0 ND RH NA 90.0 5.0 +CV0 ND RH NC 90.0 5.0 +CV0 NB RH NA 90.0 5.0 +CV0 NB RH NC 90.0 5.0 +CV0 NA RH NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CV0 sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 +CV0 sp2_sp2_88 NA C4A CHB H10 180.000 5.0 2 +CV0 const_sp2_sp2_7 C3A C4A NA C1A 0.000 0.0 1 +CV0 sp2_sp2_75 C2B C1B CHB C4A 180.000 5.0 2 +CV0 sp2_sp2_78 NB C1B CHB H10 180.000 5.0 2 +CV0 const_71 NB C1B C2B C3B 0.000 0.0 1 +CV0 const_74 CHB C1B C2B CMB 0.000 0.0 1 +CV0 const_13 C2B C1B NB C4B 0.000 0.0 1 +CV0 sp2_sp3_19 C3B C2B CMB H11 150.000 20.0 6 +CV0 const_21 C1B C2B C3B C4B 0.000 0.0 1 +CV0 const_24 CMB C2B C3B CAB 0.000 0.0 1 +CV0 sp2_sp3_14 C4B C3B CAB CBB -90.000 20.0 6 +CV0 const_17 C2B C3B C4B NB 0.000 0.0 1 +CV0 const_20 CAB C3B C4B CHC 0.000 0.0 1 +CV0 sp3_sp3_10 C3B CAB CBB H16 180.000 10.0 3 +CV0 const_15 C3B C4B NB C1B 0.000 0.0 1 +CV0 sp2_sp3_56 O2A CGA CBA CAA 120.000 20.0 6 +CV0 const_79 C3D C4D ND C1D 0.000 0.0 1 +CV0 const_39 C2D C1D ND C4D 0.000 0.0 1 +CV0 const_49 C2D C3D C4D ND 0.000 0.0 1 +CV0 const_52 CAD C3D C4D CHA 0.000 0.0 1 +CV0 sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +CV0 const_45 C1D C2D C3D C4D 0.000 0.0 1 +CV0 const_48 CMD C2D C3D CAD 0.000 0.0 1 +CV0 sp3_sp3_19 C3D CAD CBD CGD 180.000 10.0 3 +CV0 sp2_sp3_32 O2D CGD CBD CAD 120.000 20.0 6 +CV0 const_25 C2C C1C NC C4C 0.000 0.0 1 +CV0 const_61 C3C C4C NC C1C 0.000 0.0 1 +CV0 sp2_sp2_53 C2C C1C CHC C4B 180.000 5.0 2 +CV0 sp2_sp2_56 NC C1C CHC H24 180.000 5.0 2 +CV0 const_27 NC C1C C2C C3C 0.000 0.0 1 +CV0 const_30 CHC C1C C2C CMC 0.000 0.0 1 +CV0 sp2_sp2_57 C3B C4B CHC C1C 180.000 5.0 2 +CV0 sp2_sp2_60 NB C4B CHC H24 180.000 5.0 2 +CV0 sp2_sp3_1 C3C C2C CMC H25 150.000 20.0 6 +CV0 const_31 C1C C2C C3C C4C 0.000 0.0 1 +CV0 const_34 CMC C2C C3C CAC 0.000 0.0 1 +CV0 sp2_sp3_8 C2C C3C CAC CBC -90.000 20.0 6 +CV0 const_35 C2C C3C C4C NC 0.000 0.0 1 +CV0 const_38 CAC C3C C4C CHD 0.000 0.0 1 +CV0 sp3_sp3_1 C3C CAC CBC H30 180.000 10.0 3 +CV0 sp2_sp2_63 C3C C4C CHD C1D 180.000 5.0 2 +CV0 sp2_sp2_66 NC C4C CHD H33 180.000 5.0 2 +CV0 sp2_sp2_67 C2D C1D CHD C4C 180.000 5.0 2 +CV0 sp2_sp2_70 ND C1D CHD H33 180.000 5.0 2 +CV0 const_41 ND C1D C2D C3D 0.000 0.0 1 +CV0 const_44 CHD C1D C2D CMD 0.000 0.0 1 +CV0 sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 +CV0 sp2_sp3_25 C1D C2D CMD H34 150.000 20.0 6 +CV0 sp2_sp3_50 C1A C2A CAA CBA -90.000 20.0 6 +CV0 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +CV0 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +CV0 const_93 C1A C2A C3A C4A 0.000 0.0 1 +CV0 const_96 CAA C2A C3A CMA 0.000 0.0 1 +CV0 const_sp2_sp2_5 C2A C1A NA C4A 0.000 0.0 1 +CV0 sp2_sp2_89 C2A C1A CHA C4D 180.000 5.0 2 +CV0 sp2_sp2_92 NA C1A CHA H6 180.000 5.0 2 +CV0 sp2_sp2_81 C3D C4D CHA C1A 180.000 5.0 2 +CV0 sp2_sp2_84 ND C4D CHA H6 180.000 5.0 2 +CV0 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +CV0 const_12 CMA C3A C4A CHB 0.000 0.0 1 +CV0 sp2_sp3_43 C4A C3A CMA H7 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CV0 plan-1 C1A 0.020 +CV0 plan-1 C2A 0.020 +CV0 plan-1 C3A 0.020 +CV0 plan-1 C4A 0.020 +CV0 plan-1 CAA 0.020 +CV0 plan-1 CHA 0.020 +CV0 plan-1 CHB 0.020 +CV0 plan-1 CMA 0.020 +CV0 plan-1 NA 0.020 +CV0 plan-2 C1B 0.020 +CV0 plan-2 C2B 0.020 +CV0 plan-2 C3B 0.020 +CV0 plan-2 C4B 0.020 +CV0 plan-2 CAB 0.020 +CV0 plan-2 CHB 0.020 +CV0 plan-2 CHC 0.020 +CV0 plan-2 CMB 0.020 +CV0 plan-2 NB 0.020 +CV0 plan-3 C1D 0.020 +CV0 plan-3 C2D 0.020 +CV0 plan-3 C3D 0.020 +CV0 plan-3 C4D 0.020 +CV0 plan-3 CAD 0.020 +CV0 plan-3 CHA 0.020 +CV0 plan-3 CHD 0.020 +CV0 plan-3 CMD 0.020 +CV0 plan-3 ND 0.020 +CV0 plan-4 C1C 0.020 +CV0 plan-4 C2C 0.020 +CV0 plan-4 C3C 0.020 +CV0 plan-4 C4C 0.020 +CV0 plan-4 CAC 0.020 +CV0 plan-4 CHC 0.020 +CV0 plan-4 CHD 0.020 +CV0 plan-4 CMC 0.020 +CV0 plan-4 NC 0.020 +CV0 plan-5 CBA 0.020 +CV0 plan-5 CGA 0.020 +CV0 plan-5 O1A 0.020 +CV0 plan-5 O2A 0.020 +CV0 plan-6 C1A 0.020 +CV0 plan-6 C4D 0.020 +CV0 plan-6 CHA 0.020 +CV0 plan-6 H6 0.020 +CV0 plan-7 C1B 0.020 +CV0 plan-7 C4A 0.020 +CV0 plan-7 CHB 0.020 +CV0 plan-7 H10 0.020 +CV0 plan-8 CBD 0.020 +CV0 plan-8 CGD 0.020 +CV0 plan-8 O1D 0.020 +CV0 plan-8 O2D 0.020 +CV0 plan-9 C1C 0.020 +CV0 plan-9 C4B 0.020 +CV0 plan-9 CHC 0.020 +CV0 plan-9 H24 0.020 +CV0 plan-10 C1D 0.020 +CV0 plan-10 C4C 0.020 +CV0 plan-10 CHD 0.020 +CV0 plan-10 H33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CV0 ring-1 C2A YES +CV0 ring-1 C1A YES +CV0 ring-1 C3A YES +CV0 ring-1 C4A YES +CV0 ring-1 NA YES +CV0 ring-2 C1B YES +CV0 ring-2 C2B YES +CV0 ring-2 C3B YES +CV0 ring-2 NB YES +CV0 ring-2 C4B YES +CV0 ring-3 ND YES +CV0 ring-3 C4D YES +CV0 ring-3 C3D YES +CV0 ring-3 C1D YES +CV0 ring-3 C2D YES +CV0 ring-4 NC YES +CV0 ring-4 C1C YES +CV0 ring-4 C2C YES +CV0 ring-4 C3C YES +CV0 ring-4 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CV0 acedrg 290 "dictionary generator" +CV0 acedrg_database 12 "data source" +CV0 rdkit 2019.09.1 "Chemoinformatics tool" +CV0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CV0 servalcat 0.4.62 'optimization tool' diff --git a/c/CWO.cif b/c/CWO.cif new file mode 100644 index 0000000000..7e23c1b494 --- /dev/null +++ b/c/CWO.cif @@ -0,0 +1,623 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CWO CWO " Co(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . + +data_comp_CWO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CWO W1 W1 W W 11.00 22.247 26.059 17.193 +CWO W1L W1L W W 11.00 22.231 24.362 15.244 +CWO W2 W2 W W 11.00 23.891 19.796 18.825 +CWO W2L W2L W W 11.00 23.913 21.865 21.199 +CWO W3 W3 W W 10.00 20.049 24.080 18.939 +CWO W3L W3L W W 10.00 20.037 22.370 16.976 +CWO W4 W4 W W 10.00 24.418 25.822 19.497 +CWO W4L W4L W W 11.00 24.389 22.032 15.143 +CWO W5 W5 W W 10.00 26.143 23.858 19.498 +CWO W5L W5L W W 11.00 26.126 21.746 17.078 +CWO W6 W6 W W 11.00 22.206 23.833 21.234 +CWO W6L W6L W W 11.00 22.175 20.054 16.892 +CWO W7 W7 W W 11.00 21.538 19.744 20.981 +CWO W8 W8 W W 11.00 19.827 21.697 21.035 +CWO W8L W8L W W 11.00 19.813 19.972 19.057 +CWO W9 W9 W W 11.00 25.287 26.793 16.589 +CWO W9L W9L W W 11.00 25.266 25.040 14.571 +CWO CO1 CO1 CO CO 8.00 27.661 24.819 16.522 +CWO O1 O1 O O 0 21.112 22.874 18.257 +CWO O10 O10 O OP -1 22.811 21.020 18.201 +CWO O11 O11 O OP -1 20.948 20.983 19.908 +CWO O12 O12 O O -2 23.375 23.104 22.304 +CWO O13 O13 O O -2 26.542 22.420 18.618 +CWO O14 O14 O O -2 25.832 25.324 20.392 +CWO O15 O15 O O -2 19.240 23.030 20.073 +CWO O16 O16 O O -2 23.320 25.037 20.616 +CWO O17 O17 O O -2 25.370 26.762 14.845 +CWO O18 O18 O O -2 21.850 24.947 22.522 +CWO O19 O19 O O -2 18.877 25.301 19.343 +CWO O2 O2 O O -2 21.026 24.639 20.255 +CWO O20 O20 O O -2 22.795 19.074 19.974 +CWO O21 O21 O O -2 21.501 25.899 15.625 +CWO O22 O22 O O -2 25.418 28.528 16.574 +CWO O23 O23 O O -2 24.600 20.686 20.131 +CWO O24 O24 O O -2 24.985 18.487 19.168 +CWO O25 O25 O O -2 18.697 20.647 20.218 +CWO O26 O26 O O -2 20.883 22.852 21.813 +CWO O27 O27 O O -2 21.801 18.445 22.109 +CWO O28 O28 O O 0 24.681 24.319 18.647 +CWO O29 O29 O OP -1 25.314 25.071 16.315 +CWO O2L O2L O O -2 21.008 21.147 16.227 +CWO O3 O3 O O -2 27.464 23.538 20.584 +CWO O30 O30 O O -2 25.289 26.791 18.336 +CWO O31 O31 O OP -1 22.936 24.488 16.842 +CWO O32 O32 O O -2 21.357 27.546 17.350 +CWO O33 O33 O O -2 24.365 27.219 20.533 +CWO O34 O34 O O -2 22.956 26.364 18.744 +CWO O35 O35 O O -2 18.597 22.072 22.207 +CWO O36 O36 O O -2 27.032 26.770 16.663 +CWO O3L O3L O O -2 27.436 20.612 17.232 +CWO O4 O4 O O -2 23.559 27.028 16.576 +CWO O4L O4L O O -2 23.537 25.105 14.360 +CWO O5 O5 O O -2 20.916 25.318 18.055 +CWO O5L O5L O O -2 20.898 23.414 15.866 +CWO O6 O6 O O -2 19.044 23.677 17.569 +CWO O7 O7 O O -2 25.199 20.533 17.932 +CWO O7L O7L O O -2 25.222 22.848 20.588 +CWO O8 O8 O O -2 27.347 24.654 18.519 +CWO O8L O8L O O -2 27.332 22.818 16.417 +CWO O9 O9 O O -2 20.376 18.737 20.154 +CWO O9L O9L O O -2 20.368 20.415 22.088 +CWO P1 P1 P P 0 21.917 21.880 19.120 +CWO P2 P2 P P 0 24.412 24.138 17.135 +CWO OAL OAL O OP -1 22.824 22.666 20.090 +CWO OBL OBL O O -2 23.349 18.884 17.439 +CWO OCL OCL O O -2 25.799 21.069 15.503 +CWO ODL ODL O O -2 19.232 21.100 17.859 +CWO OEL OEL O O -2 23.284 20.826 15.775 +CWO OFL OFL O O -2 21.792 18.941 15.611 +CWO OGL OGL O O -2 18.855 22.144 15.719 +CWO OHL OHL O O -2 22.817 20.633 21.766 +CWO OIL OIL O O -2 25.387 25.291 12.853 +CWO OJL OJL O O -2 25.014 21.343 22.441 +CWO OKL OKL O O -2 20.849 19.359 17.791 +CWO OLL OLL O OP -1 24.667 22.662 16.748 +CWO OML OML O O -2 25.267 23.308 14.338 +CWO ONL ONL O O -2 21.329 24.421 13.757 +CWO OOL OOL O O -2 24.319 21.199 13.617 +CWO OPL OPL O O -2 22.935 22.871 14.714 +CWO OQL OQL O O -2 18.571 18.871 18.535 +CWO ORL ORL O O -2 27.010 24.956 14.578 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CWO O1 O(PO3) +CWO O10 O(PO3) +CWO O11 O(PO3) +CWO O12 O +CWO O13 O +CWO O14 O +CWO O15 O +CWO O16 O +CWO O17 O +CWO O18 O +CWO O19 O +CWO O2 O +CWO O20 O +CWO O21 O +CWO O22 O +CWO O23 O +CWO O24 O +CWO O25 O +CWO O26 O +CWO O27 O +CWO O28 O(PO3) +CWO O29 O(PO3) +CWO O2L O +CWO O3 O +CWO O30 O +CWO O31 O(PO3) +CWO O32 O +CWO O33 O +CWO O34 O +CWO O35 O +CWO O36 O +CWO O3L O +CWO O4 O +CWO O4L O +CWO O5 O +CWO O5L O +CWO O6 O +CWO O7 O +CWO O7L O +CWO O8 O +CWO O8L O +CWO O9 O +CWO O9L O +CWO P1 P(O)4 +CWO P2 P(O)4 +CWO OAL O(PO3) +CWO OBL O +CWO OCL O +CWO ODL O +CWO OEL O +CWO OFL O +CWO OGL O +CWO OHL O +CWO OIL O +CWO OJL O +CWO OKL O +CWO OLL O(PO3) +CWO OML O +CWO ONL O +CWO OOL O +CWO OPL O +CWO OQL O +CWO ORL O + +loop_ 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SING n 1.74 0.03 1.74 0.03 +CWO O18 W6 SING n 1.74 0.03 1.74 0.03 +CWO O19 W3 SING n 1.74 0.03 1.74 0.03 +CWO O2 W3 SING n 1.74 0.03 1.74 0.03 +CWO O2 W6 SING n 1.74 0.03 1.74 0.03 +CWO O20 W2 SING n 1.74 0.03 1.74 0.03 +CWO O20 W7 SING n 1.74 0.03 1.74 0.03 +CWO O21 W1 SING n 1.74 0.03 1.74 0.03 +CWO O21 W1L SING n 1.74 0.03 1.74 0.03 +CWO O22 W9 SING n 1.74 0.03 1.74 0.03 +CWO O23 W2 SING n 1.74 0.03 1.74 0.03 +CWO O23 W2L SING n 1.74 0.03 1.74 0.03 +CWO O24 W2 SING n 1.74 0.03 1.74 0.03 +CWO O25 W8 SING n 1.74 0.03 1.74 0.03 +CWO O25 W8L SING n 1.74 0.03 1.74 0.03 +CWO O26 W6 SING n 1.74 0.03 1.74 0.03 +CWO O26 W8 SING n 1.74 0.03 1.74 0.03 +CWO O27 W7 SING n 1.74 0.03 1.74 0.03 +CWO O28 W4 SING n 1.74 0.03 1.74 0.03 +CWO O28 W5 SING n 1.74 0.03 1.74 0.03 +CWO O29 W9 SING n 1.74 0.03 1.74 0.03 +CWO O29 W9L SING n 1.74 0.03 1.74 0.03 +CWO O2L W3L SING n 1.74 0.03 1.74 0.03 +CWO O2L W6L SING n 1.74 0.03 1.74 0.03 +CWO O3 W5 SING n 1.74 0.03 1.74 0.03 +CWO O30 W4 SING n 1.74 0.03 1.74 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source" +CWO rdkit 2019.09.1 "Chemoinformatics tool" +CWO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CWO servalcat 0.4.62 'optimization tool' diff --git a/c/CX3.cif b/c/CX3.cif new file mode 100644 index 0000000000..4ced97c1a0 --- /dev/null +++ b/c/CX3.cif @@ -0,0 +1,431 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CX3 CX3 . NON-POLYMER 47 25 . + +data_comp_CX3 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CX3 PT1 PT1 PT PT 2.00 25.387 -33.301 62.438 +CX3 O2 O2 O O 0 21.203 -33.009 68.511 +CX3 C12 C12 C CR6 0 20.917 -32.980 67.320 +CX3 C11 C11 C CR66 0 19.974 -33.928 66.686 +CX3 C10 C10 C C 0 19.391 -33.600 65.445 +CX3 C9 C9 C CR66 0 19.706 -32.381 64.809 +CX3 C19 C19 C CR16 0 19.130 -32.072 63.595 +CX3 C18 C18 C CR16 0 18.233 -32.961 62.987 +CX3 C17 C17 C CR16 0 17.920 -34.142 63.587 +CX3 C16 C16 C CR66 0 18.484 -34.503 64.830 +CX3 C15 C15 C CR16 0 18.194 -35.715 65.494 +CX3 C13 C13 C CR16 0 19.662 -35.124 67.296 +CX3 C14 C14 C CR16 0 18.766 -36.017 66.693 +CX3 N4 N4 N NR6 0 21.424 -31.989 66.481 +CX3 C8 C8 C CR6 0 20.652 -31.445 65.456 +CX3 O1 O1 O O 0 20.707 -30.252 65.182 +CX3 C7 C7 C CH2 0 22.830 -31.534 66.663 +CX3 C6 C6 C CH2 0 23.909 -32.567 66.295 +CX3 C5 C5 C CH2 0 24.248 -32.731 64.807 +CX3 N2 N2 N N30 0 25.709 -32.881 64.396 +CX3 C2 C2 C CH2 0 26.438 -34.119 64.842 +CX3 C1 C1 C CH2 0 26.066 -35.394 64.099 +CX3 C3 C3 C CH2 0 26.496 -31.600 64.385 +CX3 C4 C4 C CH2 0 26.700 -31.038 62.990 +CX3 N1 N1 N NH1 -1 25.254 -35.252 62.905 +CX3 N3 N3 N NH1 -1 25.670 -31.356 62.022 +CX3 H1 H1 H H 0 19.339 -31.260 63.173 +CX3 H2 H2 H H 0 17.846 -32.740 62.159 +CX3 H3 H3 H H 0 17.315 -34.732 63.166 +CX3 H4 H4 H H 0 17.593 -36.326 65.098 +CX3 H5 H5 H H 0 20.050 -35.341 68.123 +CX3 H6 H6 H H 0 18.559 -36.829 67.118 +CX3 H7 H7 H H 0 22.958 -31.286 67.608 +CX3 H8 H8 H H 0 22.983 -30.721 66.129 +CX3 H9 H9 H H 0 24.735 -32.330 66.769 +CX3 H10 H10 H H 0 23.632 -33.444 66.637 +CX3 H11 H11 H H 0 23.762 -33.517 64.480 +CX3 H12 H12 H H 0 23.882 -31.960 64.319 +CX3 H13 H13 H H 0 26.278 -34.262 65.799 +CX3 H14 H14 H H 0 27.404 -33.985 64.729 +CX3 H15 H15 H H 0 26.883 -35.885 63.874 +CX3 H16 H16 H H 0 25.621 -36.009 64.719 +CX3 H17 H17 H H 0 26.035 -30.922 64.925 +CX3 H18 H18 H H 0 27.378 -31.744 64.792 +CX3 H19 H19 H H 0 26.809 -30.066 63.046 +CX3 H20 H20 H H 0 27.571 -31.329 62.649 +CX3 H21 H21 H H 0 25.548 -35.720 62.226 +CX3 H22 H22 H H 0 24.917 -30.928 62.157 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CX3 O2 O(C[6]C[6,6a]N[6]) +CX3 C12 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +CX3 C11 C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +CX3 C10 C[6,6a,6a](C[6,6a]C[6a]C[6])2(C[6a,6a]C[6a]2){1|N<3>,2|C<3>,2|O<1>,4|H<1>} +CX3 C9 C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +CX3 C19 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CX3 C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(H){3|C<3>} +CX3 C17 C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +CX3 C16 C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +CX3 C15 C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +CX3 C13 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CX3 C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(H){3|C<3>} +CX3 N4 N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>} +CX3 C8 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +CX3 O1 O(C[6]C[6,6a]N[6]) +CX3 C7 C(N[6]C[6]2)(CCHH)(H)2 +CX3 C6 C(CN[6]HH)(CHHN)(H)2 +CX3 C5 C(CCHH)(NCC)(H)2 +CX3 N2 N(CCHH)3 +CX3 C2 C(CHHN)(NCC)(H)2 +CX3 C1 C(CHHN)(NH)(H)2 +CX3 C3 C(CHHN)(NCC)(H)2 +CX3 C4 C(CHHN)(NH)(H)2 +CX3 N1 N(CCHH)(H) +CX3 N3 N(CCHH)(H) +CX3 H1 H(C[6a]C[6,6a]C[6a]) +CX3 H2 H(C[6a]C[6a]2) +CX3 H3 H(C[6a]C[6a,6a]C[6a]) +CX3 H4 H(C[6a]C[6a,6a]C[6a]) +CX3 H5 H(C[6a]C[6,6a]C[6a]) +CX3 H6 H(C[6a]C[6a]2) +CX3 H7 H(CN[6]CH) +CX3 H8 H(CN[6]CH) +CX3 H9 H(CCCH) +CX3 H10 H(CCCH) +CX3 H11 H(CCHN) +CX3 H12 H(CCHN) +CX3 H13 H(CCHN) +CX3 H14 H(CCHN) +CX3 H15 H(CCHN) +CX3 H16 H(CCHN) +CX3 H17 H(CCHN) +CX3 H18 H(CCHN) +CX3 H19 H(CCHN) +CX3 H20 H(CCHN) +CX3 H21 H(NC) +CX3 H22 H(NC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CX3 N3 PT1 SING n 2.02 0.03 2.02 0.03 +CX3 PT1 N2 SING n 2.02 0.03 2.02 0.03 +CX3 PT1 N1 SING n 2.02 0.03 2.02 0.03 +CX3 C4 N3 SINGLE n 1.452 0.0200 1.452 0.0200 +CX3 C3 C4 SINGLE n 1.516 0.0145 1.516 0.0145 +CX3 N2 C3 SINGLE n 1.469 0.0152 1.469 0.0152 +CX3 C18 C17 DOUBLE y 1.361 0.0117 1.361 0.0117 +CX3 C19 C18 SINGLE y 1.401 0.0101 1.401 0.0101 +CX3 C17 C16 SINGLE y 1.412 0.0100 1.412 0.0100 +CX3 C5 N2 SINGLE n 1.479 0.0171 1.479 0.0171 +CX3 N2 C2 SINGLE n 1.469 0.0152 1.469 0.0152 +CX3 C1 N1 SINGLE n 1.452 0.0200 1.452 0.0200 +CX3 C6 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +CX3 C9 C19 DOUBLE y 1.377 0.0100 1.377 0.0100 +CX3 C16 C15 SINGLE y 1.412 0.0100 1.412 0.0100 +CX3 C10 C16 DOUBLE y 1.421 0.0100 1.421 0.0100 +CX3 C15 C14 DOUBLE y 1.361 0.0117 1.361 0.0117 +CX3 C10 C9 SINGLE y 1.409 0.0100 1.409 0.0100 +CX3 C9 C8 SINGLE n 1.475 0.0100 1.475 0.0100 +CX3 C11 C10 SINGLE y 1.409 0.0100 1.409 0.0100 +CX3 C13 C14 SINGLE y 1.401 0.0101 1.401 0.0101 +CX3 C8 O1 DOUBLE n 1.220 0.0136 1.220 0.0136 +CX3 C2 C1 SINGLE n 1.516 0.0145 1.516 0.0145 +CX3 N4 C8 SINGLE n 1.388 0.0104 1.388 0.0104 +CX3 C11 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 +CX3 C12 C11 SINGLE n 1.475 0.0100 1.475 0.0100 +CX3 C12 N4 SINGLE n 1.388 0.0104 1.388 0.0104 +CX3 N4 C7 SINGLE n 1.476 0.0115 1.476 0.0115 +CX3 O2 C12 DOUBLE n 1.220 0.0136 1.220 0.0136 +CX3 C7 C6 SINGLE n 1.519 0.0200 1.519 0.0200 +CX3 C19 H1 SINGLE n 1.085 0.0150 0.939 0.0153 +CX3 C18 H2 SINGLE n 1.085 0.0150 0.940 0.0165 +CX3 C17 H3 SINGLE n 1.085 0.0150 0.944 0.0177 +CX3 C15 H4 SINGLE n 1.085 0.0150 0.944 0.0177 +CX3 C13 H5 SINGLE n 1.085 0.0150 0.939 0.0153 +CX3 C14 H6 SINGLE n 1.085 0.0150 0.940 0.0165 +CX3 C7 H7 SINGLE n 1.092 0.0100 0.985 0.0122 +CX3 C7 H8 SINGLE n 1.092 0.0100 0.985 0.0122 +CX3 C6 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +CX3 C6 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +CX3 C5 H11 SINGLE n 1.092 0.0100 0.980 0.0176 +CX3 C5 H12 SINGLE n 1.092 0.0100 0.980 0.0176 +CX3 C2 H13 SINGLE n 1.092 0.0100 0.981 0.0155 +CX3 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0155 +CX3 C1 H15 SINGLE n 1.092 0.0100 0.980 0.0171 +CX3 C1 H16 SINGLE n 1.092 0.0100 0.980 0.0171 +CX3 C3 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +CX3 C3 H18 SINGLE n 1.092 0.0100 0.981 0.0155 +CX3 C4 H19 SINGLE n 1.092 0.0100 0.980 0.0171 +CX3 C4 H20 SINGLE n 1.092 0.0100 0.980 0.0171 +CX3 N1 H21 SINGLE n 1.013 0.0120 0.876 0.0200 +CX3 N3 H22 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CX3 PT1 N3 C4 109.47 5.0 +CX3 PT1 N3 H22 109.47 5.0 +CX3 PT1 N1 C1 109.47 5.0 +CX3 PT1 N1 H21 109.47 5.0 +CX3 C11 C12 N4 117.096 1.50 +CX3 C11 C12 O2 122.813 1.50 +CX3 N4 C12 O2 120.091 1.50 +CX3 C10 C11 C13 120.331 1.50 +CX3 C10 C11 C12 120.215 1.50 +CX3 C13 C11 C12 119.454 1.50 +CX3 C16 C10 C9 119.731 1.50 +CX3 C16 C10 C11 119.731 1.50 +CX3 C9 C10 C11 120.610 1.50 +CX3 C19 C9 C10 120.331 1.50 +CX3 C19 C9 C8 119.454 1.50 +CX3 C10 C9 C8 120.215 1.50 +CX3 C18 C19 C9 120.386 1.50 +CX3 C18 C19 H1 119.918 1.50 +CX3 C9 C19 H1 119.697 1.50 +CX3 C17 C18 C19 120.109 1.50 +CX3 C17 C18 H2 119.988 1.50 +CX3 C19 C18 H2 119.903 1.50 +CX3 C18 C17 C16 121.057 1.50 +CX3 C18 C17 H3 119.574 1.50 +CX3 C16 C17 H3 119.369 1.50 +CX3 C17 C16 C15 123.227 1.72 +CX3 C17 C16 C10 118.386 1.50 +CX3 C15 C16 C10 118.386 1.50 +CX3 C16 C15 C14 121.057 1.50 +CX3 C16 C15 H4 119.369 1.50 +CX3 C14 C15 H4 119.574 1.50 +CX3 C14 C13 C11 120.386 1.50 +CX3 C14 C13 H5 119.918 1.50 +CX3 C11 C13 H5 119.697 1.50 +CX3 C15 C14 C13 120.109 1.50 +CX3 C15 C14 H6 119.988 1.50 +CX3 C13 C14 H6 119.903 1.50 +CX3 C8 N4 C12 124.766 1.50 +CX3 C8 N4 C7 117.617 1.50 +CX3 C12 N4 C7 117.617 1.50 +CX3 C9 C8 O1 122.813 1.50 +CX3 C9 C8 N4 117.096 1.50 +CX3 O1 C8 N4 120.091 1.50 +CX3 N4 C7 C6 112.114 2.61 +CX3 N4 C7 H7 109.000 1.50 +CX3 N4 C7 H8 109.000 1.50 +CX3 C6 C7 H7 109.014 1.83 +CX3 C6 C7 H8 109.014 1.83 +CX3 H7 C7 H8 107.914 1.50 +CX3 C5 C6 C7 113.133 3.00 +CX3 C5 C6 H9 108.748 1.50 +CX3 C5 C6 H10 108.748 1.50 +CX3 C7 C6 H9 109.247 1.50 +CX3 C7 C6 H10 109.247 1.50 +CX3 H9 C6 H10 107.570 1.50 +CX3 N2 C5 C6 113.942 3.00 +CX3 N2 C5 H11 108.829 1.76 +CX3 N2 C5 H12 108.829 1.76 +CX3 C6 C5 H11 108.926 1.50 +CX3 C6 C5 H12 108.926 1.50 +CX3 H11 C5 H12 107.637 1.50 +CX3 C3 N2 C5 111.425 3.00 +CX3 C3 N2 C2 113.009 3.00 +CX3 C5 N2 C2 111.425 3.00 +CX3 N2 C2 C1 112.959 2.11 +CX3 N2 C2 H13 109.141 1.50 +CX3 N2 C2 H14 109.141 1.50 +CX3 C1 C2 H13 108.879 1.50 +CX3 C1 C2 H14 108.879 1.50 +CX3 H13 C2 H14 107.919 1.50 +CX3 N1 C1 C2 116.838 3.00 +CX3 N1 C1 H15 109.674 3.00 +CX3 N1 C1 H16 109.674 3.00 +CX3 C2 C1 H15 109.309 1.50 +CX3 C2 C1 H16 109.309 1.50 +CX3 H15 C1 H16 102.545 3.00 +CX3 C4 C3 N2 112.959 2.11 +CX3 C4 C3 H17 108.879 1.50 +CX3 C4 C3 H18 108.879 1.50 +CX3 N2 C3 H17 109.141 1.50 +CX3 N2 C3 H18 109.141 1.50 +CX3 H17 C3 H18 107.919 1.50 +CX3 N3 C4 C3 116.838 3.00 +CX3 N3 C4 H19 109.674 3.00 +CX3 N3 C4 H20 109.674 3.00 +CX3 C3 C4 H19 109.309 1.50 +CX3 C3 C4 H20 109.309 1.50 +CX3 H19 C4 H20 102.545 3.00 +CX3 C1 N1 H21 113.646 3.00 +CX3 C4 N3 H22 113.646 3.00 +CX3 N1 PT1 N2 90.006 6.276 +CX3 N1 PT1 N3 180.0 5.025 +CX3 N2 PT1 N3 90.006 6.276 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CX3 const_33 C11 C13 C14 C15 0.000 0.0 1 +CX3 const_36 H5 C13 C14 H6 0.000 0.0 1 +CX3 sp2_sp2_17 C9 C8 N4 C12 0.000 5.0 1 +CX3 sp2_sp2_20 O1 C8 N4 C7 0.000 5.0 1 +CX3 sp2_sp3_8 C8 N4 C7 C6 -90.000 20.0 6 +CX3 sp3_sp3_46 C5 C6 C7 N4 180.000 10.0 3 +CX3 sp3_sp3_28 N2 C5 C6 C7 180.000 10.0 3 +CX3 sp3_sp3_17 C6 C5 N2 C3 -60.000 10.0 3 +CX3 sp3_sp3_22 C1 C2 N2 C3 180.000 10.0 3 +CX3 sp3_sp3_10 C4 C3 N2 C5 180.000 10.0 3 +CX3 sp3_sp3_37 N1 C1 C2 N2 180.000 10.0 3 +CX3 sp2_sp2_57 C11 C12 N4 C8 0.000 5.0 1 +CX3 sp2_sp2_60 O2 C12 N4 C7 0.000 5.0 1 +CX3 sp2_sp2_1 C10 C11 C12 N4 0.000 5.0 1 +CX3 sp2_sp2_4 C13 C11 C12 O2 0.000 5.0 1 +CX3 sp2_sp3_5 H21 N1 C1 C2 120.000 20.0 6 +CX3 sp3_sp3_1 N2 C3 C4 N3 180.000 10.0 3 +CX3 sp2_sp3_2 H22 N3 C4 C3 120.000 20.0 6 +CX3 const_53 C10 C11 C13 C14 0.000 0.0 1 +CX3 const_56 C12 C11 C13 H5 0.000 0.0 1 +CX3 const_sp2_sp2_5 C16 C10 C11 C13 0.000 0.0 1 +CX3 const_sp2_sp2_8 C9 C10 C11 C12 0.000 0.0 1 +CX3 const_sp2_sp2_9 C16 C10 C9 C19 0.000 0.0 1 +CX3 const_12 C11 C10 C9 C8 0.000 0.0 1 +CX3 const_21 C9 C10 C16 C17 0.000 0.0 1 +CX3 const_24 C11 C10 C16 C15 0.000 0.0 1 +CX3 sp2_sp2_13 N4 C8 C9 C10 0.000 5.0 1 +CX3 sp2_sp2_16 O1 C8 C9 C19 0.000 5.0 1 +CX3 const_49 C18 C19 C9 C10 0.000 0.0 1 +CX3 const_52 H1 C19 C9 C8 0.000 0.0 1 +CX3 const_45 C17 C18 C19 C9 0.000 0.0 1 +CX3 const_48 H2 C18 C19 H1 0.000 0.0 1 +CX3 const_41 C16 C17 C18 C19 0.000 0.0 1 +CX3 const_44 H3 C17 C18 H2 0.000 0.0 1 +CX3 const_37 C10 C16 C17 C18 0.000 0.0 1 +CX3 const_40 C15 C16 C17 H3 0.000 0.0 1 +CX3 const_25 C14 C15 C16 C10 0.000 0.0 1 +CX3 const_28 H4 C15 C16 C17 0.000 0.0 1 +CX3 const_29 C13 C14 C15 C16 0.000 0.0 1 +CX3 const_32 H6 C14 C15 H4 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CX3 chir_1 N2 C3 C2 C5 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CX3 plan-1 C10 0.020 +CX3 plan-1 C11 0.020 +CX3 plan-1 C12 0.020 +CX3 plan-1 C13 0.020 +CX3 plan-1 C14 0.020 +CX3 plan-1 C15 0.020 +CX3 plan-1 C16 0.020 +CX3 plan-1 C17 0.020 +CX3 plan-1 C9 0.020 +CX3 plan-1 H4 0.020 +CX3 plan-1 H5 0.020 +CX3 plan-1 H6 0.020 +CX3 plan-2 C10 0.020 +CX3 plan-2 C11 0.020 +CX3 plan-2 C15 0.020 +CX3 plan-2 C16 0.020 +CX3 plan-2 C17 0.020 +CX3 plan-2 C18 0.020 +CX3 plan-2 C19 0.020 +CX3 plan-2 C8 0.020 +CX3 plan-2 C9 0.020 +CX3 plan-2 H1 0.020 +CX3 plan-2 H2 0.020 +CX3 plan-2 H3 0.020 +CX3 plan-3 C11 0.020 +CX3 plan-3 C12 0.020 +CX3 plan-3 N4 0.020 +CX3 plan-3 O2 0.020 +CX3 plan-4 C12 0.020 +CX3 plan-4 C7 0.020 +CX3 plan-4 C8 0.020 +CX3 plan-4 N4 0.020 +CX3 plan-5 C8 0.020 +CX3 plan-5 C9 0.020 +CX3 plan-5 N4 0.020 +CX3 plan-5 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CX3 ring-1 C11 YES +CX3 ring-1 C10 YES +CX3 ring-1 C16 YES +CX3 ring-1 C15 YES +CX3 ring-1 C13 YES +CX3 ring-1 C14 YES +CX3 ring-2 C12 NO +CX3 ring-2 C11 NO +CX3 ring-2 C10 NO +CX3 ring-2 C9 NO +CX3 ring-2 N4 NO +CX3 ring-2 C8 NO +CX3 ring-3 C10 YES +CX3 ring-3 C9 YES +CX3 ring-3 C19 YES +CX3 ring-3 C18 YES +CX3 ring-3 C17 YES +CX3 ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CX3 acedrg 290 "dictionary generator" +CX3 acedrg_database 12 "data source" +CX3 rdkit 2019.09.1 "Chemoinformatics tool" +CX3 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CX3 servalcat 0.4.62 'optimization tool' diff --git a/c/CX8.cif b/c/CX8.cif new file mode 100644 index 0000000000..044cb91024 --- /dev/null +++ b/c/CX8.cif @@ -0,0 +1,414 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CX8 CX8 . NON-POLYMER 46 25 . + +data_comp_CX8 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CX8 PT1 PT1 PT PT 3.00 -4.620 8.514 -97.675 +CX8 O2 O2 O O 0 0.221 7.043 -97.400 +CX8 C12 C12 C CR6 0 -0.658 7.675 -96.826 +CX8 C11 C11 C CR66 0 -0.930 9.105 -97.094 +CX8 C10 C10 C C 0 -1.656 9.864 -96.153 +CX8 C9 C9 C CR66 0 -2.126 9.266 -94.966 +CX8 C19 C19 C CR16 0 -2.836 10.019 -94.054 +CX8 C18 C18 C CR16 0 -3.095 11.375 -94.299 +CX8 C17 C17 C CR16 0 -2.649 11.966 -95.442 +CX8 C16 C16 C CR66 0 -1.918 11.237 -96.405 +CX8 C15 C15 C CR16 0 -1.433 11.802 -97.604 +CX8 C13 C13 C CR16 0 -0.477 9.701 -98.253 +CX8 C14 C14 C CR16 0 -0.733 11.056 -98.503 +CX8 N4 N4 N NR6 0 -1.418 7.096 -95.811 +CX8 C8 C8 C CR6 0 -1.846 7.836 -94.709 +CX8 O1 O1 O O 0 -1.908 7.333 -93.592 +CX8 C7 C7 C CH2 0 -1.820 5.667 -95.932 +CX8 C6 C6 C CH2 0 -3.080 5.442 -96.778 +CX8 C5 C5 C CH2 0 -4.390 5.628 -96.043 +CX8 N1 N1 N N -1 -5.135 6.825 -96.546 +CX8 C1 C1 C CH2 0 -6.335 7.256 -95.801 +CX8 C2 C2 C CH2 0 -7.033 8.368 -96.517 +CX8 N2 N2 N N -1 -6.126 9.527 -96.695 +CX8 C3 C3 C CH2 0 -6.496 10.504 -97.748 +CX8 C4 C4 C CH2 0 -5.287 11.236 -98.238 +CX8 N3 N3 N NH1 -1 -4.281 10.305 -98.692 +CX8 H1 H1 H H 0 -3.148 9.622 -93.263 +CX8 H2 H2 H H 0 -3.580 11.878 -93.671 +CX8 H3 H3 H H 0 -2.831 12.880 -95.595 +CX8 H4 H4 H H 0 -1.600 12.714 -97.786 +CX8 H5 H5 H H 0 0.007 9.196 -98.879 +CX8 H6 H6 H H 0 -0.420 11.452 -99.296 +CX8 H7 H7 H H 0 -1.083 5.162 -96.347 +CX8 H8 H8 H H 0 -1.957 5.287 -95.034 +CX8 H9 H9 H H 0 -3.055 6.052 -97.544 +CX8 H10 H10 H H 0 -3.055 4.532 -97.137 +CX8 H11 H11 H H 0 -4.228 5.720 -95.082 +CX8 H12 H12 H H 0 -4.940 4.829 -96.167 +CX8 H13 H13 H H 0 -6.071 7.557 -94.906 +CX8 H14 H14 H H 0 -6.948 6.497 -95.700 +CX8 H15 H15 H H 0 -7.341 8.045 -97.391 +CX8 H16 H16 H H 0 -7.818 8.648 -96.002 +CX8 H17 H17 H H 0 -6.921 10.041 -98.503 +CX8 H18 H18 H H 0 -7.142 11.144 -97.382 +CX8 H19 H19 H H 0 -5.534 11.848 -98.938 +CX8 H20 H20 H H 0 -4.944 11.806 -97.544 +CX8 H21 H21 H H 0 -4.275 10.182 -99.560 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CX8 O2 O(C[6]C[6,6a]N[6]) +CX8 C12 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +CX8 C11 C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +CX8 C10 C[6,6a,6a](C[6,6a]C[6a]C[6])2(C[6a,6a]C[6a]2){1|N<3>,2|C<3>,2|O<1>,4|H<1>} +CX8 C9 C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +CX8 C19 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CX8 C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(H){3|C<3>} +CX8 C17 C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +CX8 C16 C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]H)2{2|H<1>,4|C<3>} +CX8 C15 C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +CX8 C13 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,1|O<1>,2|C<3>} +CX8 C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]H)(H){3|C<3>} +CX8 N4 N[6](C[6]C[6,6a]O)2(CCHH){3|C<3>} +CX8 C8 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +CX8 O1 O(C[6]C[6,6a]N[6]) +CX8 C7 C(N[6]C[6]2)(CCHH)(H)2 +CX8 C6 C(CN[6]HH)(CHHN)(H)2 +CX8 C5 C(CCHH)(NC)(H)2 +CX8 N1 N(CCHH)2 +CX8 C1 C(CHHN)(NC)(H)2 +CX8 C2 C(CHHN)(NC)(H)2 +CX8 N2 N(CCHH)2 +CX8 C3 C(CHHN)(NC)(H)2 +CX8 C4 C(CHHN)(NH)(H)2 +CX8 N3 N(CCHH)(H) +CX8 H1 H(C[6a]C[6,6a]C[6a]) +CX8 H2 H(C[6a]C[6a]2) +CX8 H3 H(C[6a]C[6a,6a]C[6a]) +CX8 H4 H(C[6a]C[6a,6a]C[6a]) +CX8 H5 H(C[6a]C[6,6a]C[6a]) +CX8 H6 H(C[6a]C[6a]2) +CX8 H7 H(CN[6]CH) +CX8 H8 H(CN[6]CH) +CX8 H9 H(CCCH) +CX8 H10 H(CCCH) +CX8 H11 H(CCHN) +CX8 H12 H(CCHN) +CX8 H13 H(CCHN) +CX8 H14 H(CCHN) +CX8 H15 H(CCHN) +CX8 H16 H(CCHN) +CX8 H17 H(CCHN) +CX8 H18 H(CCHN) +CX8 H19 H(CCHN) +CX8 H20 H(CCHN) +CX8 H21 H(NC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CX8 N3 PT1 SING n 2.1 0.05 2.1 0.05 +CX8 PT1 N2 SING n 2.1 0.05 2.1 0.05 +CX8 PT1 N1 SING n 2.1 0.05 2.1 0.05 +CX8 C13 C14 SINGLE y 1.401 0.0101 1.401 0.0101 +CX8 C15 C14 DOUBLE y 1.361 0.0117 1.361 0.0117 +CX8 C11 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 +CX8 C16 C15 SINGLE y 1.412 0.0100 1.412 0.0100 +CX8 C4 N3 SINGLE n 1.443 0.0200 1.443 0.0200 +CX8 O2 C12 DOUBLE n 1.220 0.0136 1.220 0.0136 +CX8 C12 C11 SINGLE n 1.475 0.0100 1.475 0.0100 +CX8 C11 C10 SINGLE y 1.409 0.0100 1.409 0.0100 +CX8 C3 C4 SINGLE n 1.494 0.0200 1.494 0.0200 +CX8 N2 C3 SINGLE n 1.467 0.0200 1.467 0.0200 +CX8 C12 N4 SINGLE n 1.388 0.0104 1.388 0.0104 +CX8 C10 C16 SINGLE y 1.421 0.0100 1.421 0.0100 +CX8 C17 C16 DOUBLE y 1.412 0.0100 1.412 0.0100 +CX8 C6 C5 SINGLE n 1.508 0.0103 1.508 0.0103 +CX8 C7 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +CX8 C5 N1 SINGLE n 1.488 0.0200 1.488 0.0200 +CX8 C10 C9 DOUBLE y 1.409 0.0100 1.409 0.0100 +CX8 C2 N2 SINGLE n 1.467 0.0200 1.467 0.0200 +CX8 C18 C17 SINGLE y 1.361 0.0117 1.361 0.0117 +CX8 N1 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +CX8 C1 C2 SINGLE n 1.494 0.0200 1.494 0.0200 +CX8 N4 C7 SINGLE n 1.476 0.0115 1.476 0.0115 +CX8 N4 C8 SINGLE n 1.388 0.0104 1.388 0.0104 +CX8 C9 C8 SINGLE n 1.475 0.0100 1.475 0.0100 +CX8 C9 C19 SINGLE y 1.377 0.0100 1.377 0.0100 +CX8 C8 O1 DOUBLE n 1.220 0.0136 1.220 0.0136 +CX8 C19 C18 DOUBLE y 1.401 0.0101 1.401 0.0101 +CX8 C19 H1 SINGLE n 1.085 0.0150 0.939 0.0153 +CX8 C18 H2 SINGLE n 1.085 0.0150 0.940 0.0165 +CX8 C17 H3 SINGLE n 1.085 0.0150 0.944 0.0177 +CX8 C15 H4 SINGLE n 1.085 0.0150 0.944 0.0177 +CX8 C13 H5 SINGLE n 1.085 0.0150 0.939 0.0153 +CX8 C14 H6 SINGLE n 1.085 0.0150 0.940 0.0165 +CX8 C7 H7 SINGLE n 1.092 0.0100 0.985 0.0122 +CX8 C7 H8 SINGLE n 1.092 0.0100 0.985 0.0122 +CX8 C6 H9 SINGLE n 1.092 0.0100 0.979 0.0200 +CX8 C6 H10 SINGLE n 1.092 0.0100 0.979 0.0200 +CX8 C5 H11 SINGLE n 1.092 0.0100 0.978 0.0136 +CX8 C5 H12 SINGLE n 1.092 0.0100 0.978 0.0136 +CX8 C1 H13 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C1 H14 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C2 H15 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C2 H16 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C3 H17 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C3 H18 SINGLE n 1.092 0.0100 0.980 0.0171 +CX8 C4 H19 SINGLE n 1.092 0.0100 0.962 0.0200 +CX8 C4 H20 SINGLE n 1.092 0.0100 0.962 0.0200 +CX8 N3 H21 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CX8 PT1 N3 C4 109.47 5.0 +CX8 PT1 N3 H21 109.47 5.0 +CX8 O2 C12 C11 122.813 1.50 +CX8 O2 C12 N4 120.091 1.50 +CX8 C11 C12 N4 117.096 1.50 +CX8 C13 C11 C12 119.454 1.50 +CX8 C13 C11 C10 120.331 1.50 +CX8 C12 C11 C10 120.215 1.50 +CX8 C11 C10 C16 119.731 1.50 +CX8 C11 C10 C9 120.610 1.50 +CX8 C16 C10 C9 119.731 1.50 +CX8 C10 C9 C8 120.215 1.50 +CX8 C10 C9 C19 120.331 1.50 +CX8 C8 C9 C19 119.454 1.50 +CX8 C9 C19 C18 120.386 1.50 +CX8 C9 C19 H1 119.697 1.50 +CX8 C18 C19 H1 119.918 1.50 +CX8 C17 C18 C19 120.109 1.50 +CX8 C17 C18 H2 119.988 1.50 +CX8 C19 C18 H2 119.903 1.50 +CX8 C16 C17 C18 121.057 1.50 +CX8 C16 C17 H3 119.369 1.50 +CX8 C18 C17 H3 119.574 1.50 +CX8 C15 C16 C10 118.386 1.50 +CX8 C15 C16 C17 123.227 1.72 +CX8 C10 C16 C17 118.386 1.50 +CX8 C14 C15 C16 121.057 1.50 +CX8 C14 C15 H4 119.574 1.50 +CX8 C16 C15 H4 119.369 1.50 +CX8 C14 C13 C11 120.386 1.50 +CX8 C14 C13 H5 119.918 1.50 +CX8 C11 C13 H5 119.697 1.50 +CX8 C13 C14 C15 120.109 1.50 +CX8 C13 C14 H6 119.903 1.50 +CX8 C15 C14 H6 119.988 1.50 +CX8 C12 N4 C7 117.617 1.50 +CX8 C12 N4 C8 124.766 1.50 +CX8 C7 N4 C8 117.617 1.50 +CX8 N4 C8 C9 117.096 1.50 +CX8 N4 C8 O1 120.091 1.50 +CX8 C9 C8 O1 122.813 1.50 +CX8 C6 C7 N4 112.114 2.61 +CX8 C6 C7 H7 109.014 1.83 +CX8 C6 C7 H8 109.014 1.83 +CX8 N4 C7 H7 109.000 1.50 +CX8 N4 C7 H8 109.000 1.50 +CX8 H7 C7 H8 107.914 1.50 +CX8 C5 C6 C7 113.120 1.50 +CX8 C5 C6 H9 109.030 1.50 +CX8 C5 C6 H10 109.030 1.50 +CX8 C7 C6 H9 109.247 1.50 +CX8 C7 C6 H10 109.247 1.50 +CX8 H9 C6 H10 107.570 1.50 +CX8 C6 C5 N1 109.999 3.00 +CX8 C6 C5 H11 109.275 1.50 +CX8 C6 C5 H12 109.275 1.50 +CX8 N1 C5 H11 109.670 1.57 +CX8 N1 C5 H12 109.670 1.57 +CX8 H11 C5 H12 108.186 3.00 +CX8 C5 N1 C1 114.632 3.00 +CX8 N1 C1 C2 110.867 1.50 +CX8 N1 C1 H13 109.354 1.50 +CX8 N1 C1 H14 109.354 1.50 +CX8 C2 C1 H13 109.660 1.50 +CX8 C2 C1 H14 109.660 1.50 +CX8 H13 C1 H14 108.181 1.50 +CX8 N2 C2 C1 110.867 1.50 +CX8 N2 C2 H15 109.354 1.50 +CX8 N2 C2 H16 109.354 1.50 +CX8 C1 C2 H15 109.660 1.50 +CX8 C1 C2 H16 109.660 1.50 +CX8 H15 C2 H16 108.181 1.50 +CX8 C3 N2 C2 114.181 1.50 +CX8 C4 C3 N2 110.867 1.50 +CX8 C4 C3 H17 109.662 1.50 +CX8 C4 C3 H18 109.662 1.50 +CX8 N2 C3 H17 109.354 1.50 +CX8 N2 C3 H18 109.354 1.50 +CX8 H17 C3 H18 108.181 1.50 +CX8 N3 C4 C3 109.146 3.00 +CX8 N3 C4 H19 109.674 3.00 +CX8 N3 C4 H20 109.674 3.00 +CX8 C3 C4 H19 109.662 1.50 +CX8 C3 C4 H20 109.662 1.50 +CX8 H19 C4 H20 102.545 3.00 +CX8 C4 N3 H21 113.646 3.00 +CX8 N1 PT1 N2 90.0 5.0 +CX8 N1 PT1 N3 180.0 5.0 +CX8 N2 PT1 N3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CX8 const_25 C11 C13 C14 C15 0.000 0.0 1 +CX8 const_28 H5 C13 C14 H6 0.000 0.0 1 +CX8 sp2_sp2_17 C9 C8 N4 C12 0.000 5.0 1 +CX8 sp2_sp2_20 O1 C8 N4 C7 0.000 5.0 1 +CX8 sp2_sp3_17 C12 N4 C7 C6 -90.000 20.0 6 +CX8 sp3_sp3_19 C5 C6 C7 N4 180.000 10.0 3 +CX8 sp3_sp3_10 N1 C5 C6 C7 180.000 10.0 3 +CX8 sp2_sp3_8 C1 N1 C5 C6 120.000 20.0 6 +CX8 sp2_sp3_14 C5 N1 C1 C2 120.000 20.0 6 +CX8 sp3_sp3_28 N1 C1 C2 N2 180.000 10.0 3 +CX8 sp2_sp2_57 C11 C12 N4 C8 0.000 5.0 1 +CX8 sp2_sp2_60 O2 C12 N4 C7 0.000 5.0 1 +CX8 sp2_sp2_1 C10 C11 C12 N4 0.000 5.0 1 +CX8 sp2_sp2_4 C13 C11 C12 O2 0.000 5.0 1 +CX8 sp2_sp3_11 C3 N2 C2 C1 120.000 20.0 6 +CX8 sp2_sp3_5 C2 N2 C3 C4 120.000 20.0 6 +CX8 sp3_sp3_1 N2 C3 C4 N3 180.000 10.0 3 +CX8 sp2_sp3_2 H21 N3 C4 C3 120.000 20.0 6 +CX8 const_21 C10 C11 C13 C14 0.000 0.0 1 +CX8 const_24 C12 C11 C13 H5 0.000 0.0 1 +CX8 const_sp2_sp2_5 C16 C10 C11 C13 0.000 0.0 1 +CX8 const_sp2_sp2_8 C9 C10 C11 C12 0.000 0.0 1 +CX8 const_sp2_sp2_9 C11 C10 C9 C8 0.000 0.0 1 +CX8 const_12 C16 C10 C9 C19 0.000 0.0 1 +CX8 const_37 C11 C10 C16 C15 0.000 0.0 1 +CX8 const_40 C9 C10 C16 C17 0.000 0.0 1 +CX8 sp2_sp2_13 N4 C8 C9 C10 0.000 5.0 1 +CX8 sp2_sp2_16 O1 C8 C9 C19 0.000 5.0 1 +CX8 const_53 C18 C19 C9 C10 0.000 0.0 1 +CX8 const_56 H1 C19 C9 C8 0.000 0.0 1 +CX8 const_49 C17 C18 C19 C9 0.000 0.0 1 +CX8 const_52 H2 C18 C19 H1 0.000 0.0 1 +CX8 const_45 C16 C17 C18 C19 0.000 0.0 1 +CX8 const_48 H3 C17 C18 H2 0.000 0.0 1 +CX8 const_41 C10 C16 C17 C18 0.000 0.0 1 +CX8 const_44 C15 C16 C17 H3 0.000 0.0 1 +CX8 const_33 C14 C15 C16 C10 0.000 0.0 1 +CX8 const_36 H4 C15 C16 C17 0.000 0.0 1 +CX8 const_29 C13 C14 C15 C16 0.000 0.0 1 +CX8 const_32 H6 C14 C15 H4 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CX8 plan-1 C10 0.020 +CX8 plan-1 C11 0.020 +CX8 plan-1 C12 0.020 +CX8 plan-1 C13 0.020 +CX8 plan-1 C14 0.020 +CX8 plan-1 C15 0.020 +CX8 plan-1 C16 0.020 +CX8 plan-1 C17 0.020 +CX8 plan-1 C9 0.020 +CX8 plan-1 H4 0.020 +CX8 plan-1 H5 0.020 +CX8 plan-1 H6 0.020 +CX8 plan-2 C10 0.020 +CX8 plan-2 C11 0.020 +CX8 plan-2 C15 0.020 +CX8 plan-2 C16 0.020 +CX8 plan-2 C17 0.020 +CX8 plan-2 C18 0.020 +CX8 plan-2 C19 0.020 +CX8 plan-2 C8 0.020 +CX8 plan-2 C9 0.020 +CX8 plan-2 H1 0.020 +CX8 plan-2 H2 0.020 +CX8 plan-2 H3 0.020 +CX8 plan-3 C11 0.020 +CX8 plan-3 C12 0.020 +CX8 plan-3 N4 0.020 +CX8 plan-3 O2 0.020 +CX8 plan-4 C12 0.020 +CX8 plan-4 C7 0.020 +CX8 plan-4 C8 0.020 +CX8 plan-4 N4 0.020 +CX8 plan-5 C8 0.020 +CX8 plan-5 C9 0.020 +CX8 plan-5 N4 0.020 +CX8 plan-5 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CX8 ring-1 C11 YES +CX8 ring-1 C10 YES +CX8 ring-1 C16 YES +CX8 ring-1 C15 YES +CX8 ring-1 C13 YES +CX8 ring-1 C14 YES +CX8 ring-2 C12 NO +CX8 ring-2 C11 NO +CX8 ring-2 C10 NO +CX8 ring-2 C9 NO +CX8 ring-2 N4 NO +CX8 ring-2 C8 NO +CX8 ring-3 C10 YES +CX8 ring-3 C9 YES +CX8 ring-3 C19 YES +CX8 ring-3 C18 YES +CX8 ring-3 C17 YES +CX8 ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CX8 acedrg 290 "dictionary generator" +CX8 acedrg_database 12 "data source" +CX8 rdkit 2019.09.1 "Chemoinformatics tool" +CX8 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CX8 servalcat 0.4.62 'optimization tool' diff --git a/c/CZL.cif b/c/CZL.cif new file mode 100644 index 0000000000..b92649d657 --- /dev/null +++ b/c/CZL.cif @@ -0,0 +1,326 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CZL CZL czl NON-POLYMER 1 1 '.' + +data_comp_CZL +_chem_comp.id CZL +_chem_comp.name "L-Cluster (Fe8S9)" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe8 H6 S9" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2010-11-10 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 741.393 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code CZL +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 3PDI +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +CZL FE1 FE1 FE FE 0 0 N N N N N N 9.300 41.230 5.626 FE1 CZL 1 +CZL FE2 FE2 FE FE 0 0 N N N N N N 9.297 40.573 3.044 FE2 CZL 2 +CZL FE3 FE3 FE FE 0 0 N N N N N N 10.918 39.327 4.718 FE3 CZL 3 +CZL FE4 FE4 FE FE 0 0 N N N N N N 11.347 41.875 4.089 FE4 CZL 4 +CZL FE5 FE5 FE FE 0 0 N N N N N N 12.660 40.689 2.114 FE5 CZL 5 +CZL FE6 FE6 FE FE 0 0 N N N N N N 10.580 39.511 0.970 FE6 CZL 6 +CZL FE7 FE7 FE FE 0 0 N N N N N N 12.098 38.183 2.675 FE7 CZL 7 +CZL FE8 FE8 FE FE 0 0 N N S N N N 13.022 38.795 0.251 FE8 CZL 8 +CZL S1A S1A S S 0 1 N N N N N N 9.253 42.711 3.857 S1A CZL 9 +CZL S1B S1B S S 0 1 N N N N N N 12.055 40.870 -0.078 S1B CZL 10 +CZL S2A S2A S S 0 1 N N N N N N 8.641 39.223 4.749 S2A CZL 11 +CZL S2B S2B S S 0 1 N N N N N N 8.380 40.062 1.018 S2B CZL 12 +CZL S3A S3A S S 0 1 N N N N N N 13.260 42.627 3.151 S3A CZL 13 +CZL S3B S3B S S 0 1 N N N N N N 11.299 37.365 0.717 S3B CZL 14 +CZL S4A S4A S S 0 1 N N N N N N 11.521 40.976 6.176 S4A CZL 15 +CZL S4B S4B S S 0 1 N N N N N N 14.174 38.994 2.220 S4B CZL 16 +CZL S5A S5A S S 0 1 N N N N N N 11.765 37.242 4.760 S5A CZL 17 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +CZL S1A FE1 SING N N 1 2.33 0.1 2.33 0.1 +CZL S2A FE1 SING N N 4 2.33 0.1 2.33 0.1 +CZL FE1 S4A SING N N 5 2.33 0.1 2.33 0.1 +CZL S2B FE2 SING N N 6 2.33 0.1 2.33 0.1 +CZL FE2 S1A SING N N 7 2.33 0.1 2.33 0.1 +CZL FE2 S2A SING N N 10 2.33 0.1 2.33 0.1 +CZL FE3 S2A SING N N 12 2.33 0.1 2.33 0.1 +CZL FE3 S5A SING N N 13 2.33 0.1 2.33 0.1 +CZL FE3 S4A SING N N 14 2.33 0.1 2.33 0.1 +CZL S3A FE4 SING N N 16 2.33 0.1 2.33 0.1 +CZL S1A FE4 SING N N 17 2.33 0.1 2.33 0.1 +CZL FE4 S4A SING N N 18 2.33 0.1 2.33 0.1 +CZL S1B FE5 SING N N 19 2.33 0.1 2.33 0.1 +CZL FE5 S4B SING N N 21 2.33 0.1 2.33 0.1 +CZL FE5 S3A SING N N 23 2.33 0.1 2.33 0.1 +CZL S1B FE6 SING N N 24 2.33 0.1 2.33 0.1 +CZL S3B FE6 SING N N 26 2.33 0.1 2.33 0.1 +CZL FE6 S2B SING N N 27 2.33 0.1 2.33 0.1 +CZL S3B FE7 SING N N 29 2.33 0.1 2.33 0.1 +CZL S4B FE7 SING N N 30 2.33 0.1 2.33 0.1 +CZL FE7 S5A SING N N 31 2.33 0.1 2.33 0.1 +CZL S1B FE8 SING N N 32 2.33 0.1 2.33 0.1 +CZL FE8 S3B SING N N 33 2.33 0.1 2.33 0.1 +CZL FE8 S4B SING N N 34 2.33 0.1 2.33 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +CZL SMILES_CANONICAL CACTVS 3.370 S1[Fe]|23|4|5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe@@]%14%15%17 +CZL SMILES CACTVS 3.370 S1[Fe]|23|4|5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe]%14%15%17 +CZL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 S1[Fe]234[S@H]5[Fe]2678[Fe]592[S@H]3[Fe]493(S26)S[Fe]3234[Fe]1156[Fe]722(S8)[S@@H]1[Fe]5([S@@H]63)S24 +CZL SMILES "OpenEye OEToolkits" 1.7.0 S1[Fe]234S5[Fe]2678[Fe]592S3[Fe]493(S26)S[Fe]3234[Fe]1156[Fe]722(S8)S1[Fe]5(S63)S24 +CZL InChI InChI 1.03 InChI=1S/8Fe.6HS.3S/h;;;;;;;;6*1H;;; +CZL InChIKey InChI 1.03 FRFZBLMXGBLMJN-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +CZL 'Create component' 2010-11-10 RCSB +CZL 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +CZL FE1 Fe 5.572 -1.018 1 +CZL FE2 Fe 5.960 0.431 2 +CZL FE3 Fe 3.513 -1.905 3 +CZL FE4 Fe 8.059 -0.332 4 +CZL FE5 Fe 5.247 1.650 5 +CZL FE6 Fe 4.082 2.594 6 +CZL FE7 Fe 3.847 1.112 7 +CZL FE8 Fe 2.916 3.538 8 +CZL S1A S 4.855 1.905 9 +CZL S1B S 5.482 3.131 10 +CZL S2A S 3.000 -0.496 11 +CZL S2B S 5.563 2.829 12 +CZL S3A S 5.931 -1.594 13 +CZL S3B S 2.681 2.056 14 +CZL S4A S 7.670 -1.781 15 +CZL S4B S 5.013 0.168 16 +CZL S5A S 3.926 -0.386 17 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +CZL S1A FE1 SINGLE NONE 1 +CZL FE4 FE1 SINGLE NONE 2 +CZL FE3 FE1 SINGLE NONE 3 +CZL S2A FE1 SINGLE NONE 4 +CZL FE1 S4A SINGLE NONE 5 +CZL S2B FE2 SINGLE NONE 6 +CZL FE2 S1A SINGLE NONE 7 +CZL FE2 FE4 SINGLE NONE 8 +CZL FE2 FE3 SINGLE NONE 9 +CZL FE2 S2A SINGLE NONE 10 +CZL FE7 FE3 SINGLE NONE 11 +CZL FE3 S2A SINGLE NONE 12 +CZL FE3 S5A SINGLE NONE 13 +CZL FE3 S4A SINGLE NONE 14 +CZL FE5 FE4 SINGLE NONE 15 +CZL S3A FE4 SINGLE NONE 16 +CZL S1A FE4 SINGLE NONE 17 +CZL FE4 S4A SINGLE NONE 18 +CZL S1B FE5 SINGLE NONE 19 +CZL FE6 FE5 SINGLE NONE 20 +CZL FE5 S4B SINGLE NONE 21 +CZL FE5 FE7 SINGLE NONE 22 +CZL FE5 S3A SINGLE NONE 23 +CZL S1B FE6 SINGLE NONE 24 +CZL FE8 FE6 SINGLE BEGINWEDGE 25 +CZL S3B FE6 SINGLE NONE 26 +CZL FE6 S2B SINGLE NONE 27 +CZL FE6 FE7 SINGLE NONE 28 +CZL S3B FE7 SINGLE NONE 29 +CZL S4B FE7 SINGLE NONE 30 +CZL FE7 S5A SINGLE NONE 31 +CZL S1B FE8 SINGLE NONE 32 +CZL FE8 S3B SINGLE NONE 33 +CZL FE8 S4B SINGLE NONE 34 + +_pdbe_chem_comp_substructure.comp_id CZL +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S1[Fe]234[S@@H]5[Fe]678[S@H]9[Fe]526%10S[Fe]%10256[S@H]%10[Fe@@]%11%12[S@@H]2[Fe]1%1152[S@H]%12[Fe]%10261S[Fe]9371[S@@H]48' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8Fe.9S +_pdbe_chem_comp_substructure.substructure_inchikeys CSVVAMDLRWBOEA-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +CZL FE1 S1 1 +CZL FE2 S1 1 +CZL FE3 S1 1 +CZL FE4 S1 1 +CZL FE5 S1 1 +CZL FE6 S1 1 +CZL FE7 S1 1 +CZL FE8 S1 1 +CZL S1A S1 1 +CZL S1B S1 1 +CZL S2A S1 1 +CZL S2B S1 1 +CZL S3A S1 1 +CZL S3B S1 1 +CZL S4A S1 1 +CZL S4B S1 1 +CZL S5A S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id CZL +_pdbe_chem_comp_rdkit_properties.exactmw 741.275 +_pdbe_chem_comp_rdkit_properties.amw 741.411 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 6 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumAtoms 23 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 20 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 20 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 20 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 20 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 20 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 20 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 6 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 7 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 90.746 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.208 +_pdbe_chem_comp_rdkit_properties.CrippenMR 76.689 +_pdbe_chem_comp_rdkit_properties.chi0v 22.685 +_pdbe_chem_comp_rdkit_properties.chi1v 64.099 +_pdbe_chem_comp_rdkit_properties.chi2v 1342.115 +_pdbe_chem_comp_rdkit_properties.chi3v 1342.115 +_pdbe_chem_comp_rdkit_properties.chi4v 5507.315 +_pdbe_chem_comp_rdkit_properties.chi0n 12.503 +_pdbe_chem_comp_rdkit_properties.chi1n 7.164 +_pdbe_chem_comp_rdkit_properties.chi2n 7.682 +_pdbe_chem_comp_rdkit_properties.chi3n 7.682 +_pdbe_chem_comp_rdkit_properties.chi4n 8.113 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.306 +_pdbe_chem_comp_rdkit_properties.kappa1 5.899 +_pdbe_chem_comp_rdkit_properties.kappa2 0.694 +_pdbe_chem_comp_rdkit_properties.kappa3 0.071 +_pdbe_chem_comp_rdkit_properties.Phi 0.241 + +_pdbe_chem_comp_external_mappings.comp_id CZL +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id CZL + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CZL S2A FE1 S1A 101.535 5.0 +CZL S2A FE1 S4A 101.532 5.0 +CZL S1A FE1 S4A 101.535 5.0 +CZL S2A FE2 S1A 101.535 5.0 +CZL S2A FE2 S2B 101.535 5.0 +CZL S1A FE2 S2B 101.532 5.0 +CZL S2A FE3 S5A 101.535 5.0 +CZL S2A FE3 S4A 101.532 5.0 +CZL S5A FE3 S4A 101.535 5.0 +CZL S1A FE4 S3A 120.001 5.0 +CZL S1A FE4 S4A 120.001 5.0 +CZL S3A FE4 S4A 119.999 5.0 +CZL S1B FE5 S4B 101.535 5.0 +CZL S1B FE5 S3A 101.532 5.0 +CZL S4B FE5 S3A 101.535 5.0 +CZL S1B FE6 S3B 119.999 5.0 +CZL S1B FE6 S2B 120.001 5.0 +CZL S3B FE6 S2B 120.001 5.0 +CZL S3B FE7 S4B 120.001 5.0 +CZL S3B FE7 S5A 119.999 5.0 +CZL S4B FE7 S5A 120.001 5.0 +CZL S1B FE8 S3B 101.535 5.0 +CZL S1B FE8 S4B 101.532 5.0 +CZL S3B FE8 S4B 101.535 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +CZL servalcat 0.4.62 'optimization tool' diff --git a/d/D3I.cif b/d/D3I.cif new file mode 100644 index 0000000000..b4d2233237 --- /dev/null +++ b/d/D3I.cif @@ -0,0 +1,81 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D3I D3I "octaaqua-dirhodium (II, II) fragment" NON-POLYMER 4 2 . + +data_comp_D3I + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D3I RH3 RH3 RH RH 2.00 28.868 -11.448 18.050 +D3I RH4 RH4 RH RH 0.00 29.435 -13.919 17.745 +D3I O14 O14 O O -1 30.612 -10.621 18.852 +D3I O15 O15 O O -1 29.461 -11.850 16.086 +D3I H1 H1 H H 0 30.402 -10.017 19.436 +D3I H2 H2 H H 0 28.759 -11.952 15.588 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D3I O14 O(H) +D3I O15 O(H) +D3I H1 H(O) +D3I H2 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D3I RH3 O14 SING n 2.09 0.08 2.09 0.08 +D3I RH3 O15 SING n 2.09 0.08 2.09 0.08 +D3I O14 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +D3I O15 H2 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D3I RH3 O14 H1 109.47 5.0 +D3I RH3 O15 H2 109.47 5.0 +D3I O15 RH3 O14 101.532 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D3I acedrg 290 "dictionary generator" +D3I acedrg_database 12 "data source" +D3I rdkit 2019.09.1 "Chemoinformatics tool" +D3I servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +D3I servalcat 0.4.62 'optimization tool' diff --git a/d/D5A.cif b/d/D5A.cif new file mode 100644 index 0000000000..55a28dac8c --- /dev/null +++ b/d/D5A.cif @@ -0,0 +1,229 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D5A D5A "trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 25 14 . + +data_comp_D5A + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D5A RH3 RH3 RH RH 3.00 48.267 15.459 -7.133 +D5A RH4 RH4 RH RH 4.00 46.170 13.852 -6.625 +D5A O9 O9 O O -1 49.382 14.332 -8.481 +D5A O12 O12 O O 0 48.969 14.324 -5.529 +D5A O14 O14 O O -1 47.576 16.624 -8.713 +D5A O15 O15 O O -1 46.565 13.254 -8.804 +D5A O13 O13 O O -1 45.750 14.371 -4.421 +D5A O11 O11 O OC -1 47.862 12.458 -5.964 +D5A O10 O10 O O -1 47.201 16.649 -5.801 +D5A C1 C1 C C 0 48.921 13.096 -5.768 +D5A C2 C2 C CH3 0 50.213 12.328 -5.815 +D5A N1 N1 N NRD5 -1 44.590 15.132 -7.246 +D5A N2 N2 N NRD5 0 42.871 16.553 -7.212 +D5A C3 C3 C CR15 0 43.745 15.843 -6.468 +D5A C4 C4 C CR15 0 43.187 16.269 -8.510 +D5A C5 C5 C CR15 0 44.219 15.415 -8.531 +D5A H3 H3 H H 0 49.007 14.360 -9.261 +D5A H12 H12 H H 0 46.765 16.882 -8.551 +D5A H2 H2 H H 0 45.830 12.968 -9.162 +D5A H1 H1 H H 0 44.924 14.189 -4.234 +D5A H11 H11 H H 0 46.465 16.914 -6.173 +D5A H5 H5 H H 0 50.955 12.922 -5.626 +D5A H6 H6 H H 0 50.330 11.941 -6.696 +D5A H7 H7 H H 0 50.195 11.619 -5.155 +D5A H8 H8 H H 0 43.764 15.844 -5.528 +D5A H9 H9 H H 0 42.749 16.618 -9.268 +D5A H10 H10 H H 0 44.626 15.066 -9.306 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D5A O9 O(H) +D5A O12 O(CCO) +D5A O14 O(H) +D5A O15 O(H) +D5A O13 O(H) +D5A O11 O(CCO) +D5A O10 O(H) +D5A C1 C(CH3)(O)2 +D5A C2 C(COO)(H)3 +D5A N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +D5A N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +D5A C3 C[5a](N[5a]C[5a])2(H){2|H<1>} +D5A C4 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +D5A C5 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +D5A H3 H(O) +D5A H12 H(O) +D5A H2 H(O) +D5A H1 H(O) +D5A H11 H(O) +D5A H5 H(CCHH) +D5A H6 H(CCHH) +D5A H7 H(CCHH) +D5A H8 H(C[5a]N[5a]2) +D5A H9 H(C[5a]C[5a]N[5a]) +D5A H10 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D5A O9 RH3 SING n 2.08 0.05 2.08 0.05 +D5A RH3 O12 SING n 2.08 0.05 2.08 0.05 +D5A RH3 O14 SING n 2.08 0.05 2.08 0.05 +D5A RH3 O10 SING n 2.08 0.05 2.08 0.05 +D5A O15 RH4 SING n 2.29 0.16 2.29 0.16 +D5A RH4 O13 SING n 2.29 0.16 2.29 0.16 +D5A RH4 O11 SING n 2.29 0.16 2.29 0.16 +D5A RH4 N1 SING n 2.1 0.1 2.1 0.1 +D5A O12 C1 DOUBLE n 1.251 0.0200 1.251 0.0200 +D5A O11 C1 SINGLE n 1.251 0.0200 1.251 0.0200 +D5A C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 +D5A N1 C3 SINGLE y 1.348 0.0131 1.348 0.0131 +D5A N1 C5 SINGLE y 1.369 0.0200 1.369 0.0200 +D5A N2 C3 DOUBLE y 1.348 0.0131 1.348 0.0131 +D5A N2 C4 SINGLE y 1.369 0.0200 1.369 0.0200 +D5A C4 C5 DOUBLE y 1.345 0.0182 1.345 0.0182 +D5A O9 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A O14 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A O15 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A O13 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A O10 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +D5A C2 H5 SINGLE n 1.092 0.0100 0.969 0.0158 +D5A C2 H6 SINGLE n 1.092 0.0100 0.969 0.0158 +D5A C2 H7 SINGLE n 1.092 0.0100 0.969 0.0158 +D5A C3 H8 SINGLE n 1.085 0.0150 0.940 0.0200 +D5A C4 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +D5A C5 H10 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D5A RH3 O9 H3 109.47 5.0 +D5A RH3 O12 C1 109.47 5.0 +D5A RH3 O14 H12 109.47 5.0 +D5A RH3 O10 H11 109.47 5.0 +D5A RH4 O15 H2 109.47 5.0 +D5A RH4 O13 H1 109.47 5.0 +D5A RH4 O11 C1 109.47 5.0 +D5A O12 C1 O11 124.069 3.00 +D5A O12 C1 C2 117.966 3.00 +D5A O11 C1 C2 117.966 3.00 +D5A C1 C2 H5 109.683 1.50 +D5A C1 C2 H6 109.683 1.50 +D5A C1 C2 H7 109.683 1.50 +D5A H5 C2 H6 109.386 2.29 +D5A H5 C2 H7 109.386 2.29 +D5A H6 C2 H7 109.386 2.29 +D5A C3 N1 C5 104.411 3.00 +D5A C3 N2 C4 104.411 3.00 +D5A N1 C3 N2 110.895 1.58 +D5A N1 C3 H8 124.553 1.50 +D5A N2 C3 H8 124.553 1.50 +D5A N2 C4 C5 110.142 3.00 +D5A N2 C4 H9 124.507 2.79 +D5A C5 C4 H9 125.351 1.50 +D5A N1 C5 C4 110.142 3.00 +D5A N1 C5 H10 124.507 2.79 +D5A C4 C5 H10 125.351 1.50 +D5A O9 RH3 O12 90.0 5.0 +D5A O9 RH3 O14 90.0 5.0 +D5A O9 RH3 O10 180.0 5.0 +D5A O12 RH3 O14 180.0 5.0 +D5A O12 RH3 O10 90.0 5.0 +D5A O14 RH3 O10 90.0 5.0 +D5A N1 RH4 O15 90.0 5.0 +D5A N1 RH4 O11 180.0 5.0 +D5A N1 RH4 O13 90.0 5.0 +D5A O15 RH4 O11 90.0 5.0 +D5A O15 RH4 O13 180.0 5.0 +D5A O11 RH4 O13 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +D5A const_sp2_sp2_3 N1 C3 N2 C4 0.000 0.0 1 +D5A const_sp2_sp2_5 C5 C4 N2 C3 0.000 0.0 1 +D5A const_sp2_sp2_7 N2 C4 C5 N1 0.000 0.0 1 +D5A const_10 H9 C4 C5 H10 0.000 0.0 1 +D5A sp2_sp3_1 O12 C1 C2 H5 0.000 20.0 6 +D5A const_sp2_sp2_1 N2 C3 N1 C5 0.000 0.0 1 +D5A const_11 C4 C5 N1 C3 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +D5A plan-1 C3 0.020 +D5A plan-1 C4 0.020 +D5A plan-1 C5 0.020 +D5A plan-1 H10 0.020 +D5A plan-1 H8 0.020 +D5A plan-1 H9 0.020 +D5A plan-1 N1 0.020 +D5A plan-1 N2 0.020 +D5A plan-2 C1 0.020 +D5A plan-2 C2 0.020 +D5A plan-2 O11 0.020 +D5A plan-2 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D5A ring-1 N1 YES +D5A ring-1 N2 YES +D5A ring-1 C3 YES +D5A ring-1 C4 YES +D5A ring-1 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D5A acedrg 290 "dictionary generator" +D5A acedrg_database 12 "data source" +D5A rdkit 2019.09.1 "Chemoinformatics tool" +D5A servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +D5A servalcat 0.4.62 'optimization tool' diff --git a/d/D6N.cif b/d/D6N.cif new file mode 100644 index 0000000000..3e68934005 --- /dev/null +++ b/d/D6N.cif @@ -0,0 +1,330 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D6N D6N d6n NON-POLYMER 1 1 '.' + +data_comp_D6N +_chem_comp.id D6N +_chem_comp.name FeV +_chem_comp.type NON-POLYMER +_chem_comp.formula "C Fe7 N S7 V" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2018-01-02 +_chem_comp.pdbx_modified_date 2018-03-23 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 692.329 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code D6N +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6FEA +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +D6N FE1 FE1 FE FE 0 0 N N N N N N 111.016 0.241 98.315 FE1 D6N 1 +D6N S1A S1 S S 0 1 N N N N N N 108.848 0.273 97.508 S1A D6N 2 +D6N S2A S2 S S 0 1 N N N N N N 111.463 2.414 98.626 S2A D6N 3 +D6N S4A S3 S S 0 1 N N N N N N 111.076 -0.677 100.451 S4A D6N 4 +D6N FE2 FE2 FE FE 0 0 N N N N N N 109.190 2.198 98.592 FE2 D6N 5 +D6N FE3 FE3 FE FE 0 0 N N N N N N 110.766 1.572 100.619 FE3 D6N 6 +D6N FE4 FE4 FE FE 0 0 N N N N N N 108.917 -0.124 99.793 FE4 D6N 7 +D6N CX C1 C C 0 1 N N N N N N 108.776 1.764 100.522 CX D6N 8 +D6N S5A S4 S S 0 1 N N N N N N 111.305 2.675 102.479 S5A D6N 9 +D6N FE5 FE5 FE FE 0 0 N N N N N N 107.115 1.092 101.540 FE5 D6N 10 +D6N FE6 FE6 FE FE 0 0 N N N N N N 107.486 3.314 100.276 FE6 D6N 11 +D6N FE7 FE7 FE FE 0 0 N N N N N N 109.076 2.721 102.220 FE7 D6N 12 +D6N S1B S5 S S 0 1 N N N N N N 105.479 2.543 100.897 S1B D6N 13 +D6N S3B S6 S S 0 1 N N N N N N 108.099 4.746 101.861 S3B D6N 14 +D6N S4B S7 S S 0 1 N N N N N N 107.774 1.611 103.640 S4B D6N 15 +D6N V1 V1 V V 0 1 N N N N N N 106.464 3.358 102.872 V1 D6N 16 +D6N N2B N1 N N 0 1 N N N N N N 107.960 3.778 98.381 N2B D6N 17 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +D6N FE1 S1A SING N N 1 2.28 0.04 2.28 0.04 +D6N FE1 S2A SING N N 2 2.27 0.04 2.27 0.04 +D6N FE1 S4A SING N N 3 2.28 0.04 2.28 0.04 +D6N S1A FE2 SING N N 4 2.25 0.01 2.25 0.01 +D6N S1A FE4 SING N N 5 2.33 0.06 2.33 0.06 +D6N S2A FE2 SING N N 6 2.25 0.01 2.25 0.01 +D6N S2A FE3 SING N N 7 2.25 0.01 2.25 0.01 +D6N S4A FE3 SING N N 8 2.25 0.01 2.25 0.01 +D6N S4A FE4 SING N N 9 2.33 0.06 2.33 0.06 +D6N FE2 CX SING N N 10 2.04 0.06 2.04 0.06 +D6N FE2 N2B SING N N 11 0.00 0.00 0.00 0.00 +D6N FE3 CX SING N N 12 2.04 0.06 2.04 0.06 +D6N FE3 S5A SING N N 13 2.25 0.01 2.25 0.01 +D6N FE4 CX SING N N 14 1.88 0.08 1.88 0.08 +D6N CX FE5 SING N N 15 1.88 0.08 1.88 0.08 +D6N CX FE6 SING N N 16 2.04 0.06 2.04 0.06 +D6N CX FE7 SING N N 17 2.0 0.13 2.0 0.13 +D6N S5A FE7 SING N N 18 2.33 0.04 2.33 0.04 +D6N FE5 S1B SING N N 19 2.33 0.06 2.33 0.06 +D6N FE5 S4B SING N N 20 2.33 0.06 2.33 0.06 +D6N FE6 S1B SING N N 21 2.25 0.01 2.25 0.01 +D6N FE6 S3B SING N N 22 2.25 0.01 2.25 0.01 +D6N FE6 N2B SING N N 23 0.00 0.00 0.00 0.00 +D6N FE7 S3B SING N N 24 2.33 0.04 2.33 0.04 +D6N FE7 S4B SING N N 25 2.33 0.04 2.33 0.04 +D6N S1B V1 SING N N 26 2.43 0.09 2.43 0.09 +D6N S3B V1 SING N N 27 2.43 0.09 2.43 0.09 +D6N S4B V1 SING N N 28 2.43 0.09 2.43 0.09 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +D6N InChI InChI 1.03 InChI=1S/C.7Fe.HN.7S.V/h;;;;;;;;1H;;;;;;;; +D6N InChIKey InChI 1.03 YNVNIECPQFRAMK-UHFFFAOYSA-N +D6N SMILES_CANONICAL CACTVS 3.385 N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[Fe]4S[Fe]5S2 +D6N SMILES CACTVS 3.385 N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[Fe]4S[Fe]5S2 +D6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C12345[Fe]6[S]7[Fe]18[N][Fe]29[S]1[Fe]3[S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81 +D6N SMILES "OpenEye OEToolkits" 2.0.6 C12345[Fe]6[S]7[Fe]18[N][Fe]29[S]1[Fe]3[S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +D6N 'Create component' 2018-01-02 EBI +D6N 'Initial release' 2018-03-28 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +D6N FE1 Fe 0.000 0.000 1 +D6N S1A S 1.500 0.000 2 +D6N S2A S 0.394 0.638 3 +D6N S4A S 0.000 1.500 4 +D6N FE2 Fe 1.894 0.638 5 +D6N FE3 Fe 0.394 2.138 6 +D6N FE4 Fe 1.500 1.500 7 +D6N CX C 1.894 2.138 8 +D6N S5A S 0.000 4.500 9 +D6N FE5 Fe 1.500 4.500 10 +D6N FE6 Fe 3.000 3.000 11 +D6N FE7 Fe 1.500 4.500 12 +D6N S1B S 3.000 4.500 13 +D6N S3B S 3.000 4.500 14 +D6N S4B S 1.500 6.000 15 +D6N V1 V 3.000 6.000 16 +D6N N2B N 3.000 1.500 17 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +D6N FE1 S1A SINGLE NONE 1 +D6N FE1 S2A SINGLE NONE 2 +D6N FE1 S4A SINGLE NONE 3 +D6N S1A FE2 SINGLE NONE 4 +D6N S1A FE4 SINGLE NONE 5 +D6N S2A FE2 SINGLE NONE 6 +D6N S2A FE3 SINGLE NONE 7 +D6N S4A FE3 SINGLE NONE 8 +D6N S4A FE4 SINGLE NONE 9 +D6N FE2 CX SINGLE NONE 10 +D6N FE2 N2B SINGLE BEGINWEDGE 11 +D6N FE3 CX SINGLE NONE 12 +D6N FE3 S5A SINGLE BEGINWEDGE 13 +D6N FE4 CX SINGLE NONE 14 +D6N CX FE5 SINGLE NONE 15 +D6N CX FE6 SINGLE NONE 16 +D6N CX FE7 SINGLE NONE 17 +D6N FE7 S5A SINGLE BEGINWEDGE 18 +D6N FE5 S1B SINGLE NONE 19 +D6N FE5 S4B SINGLE NONE 20 +D6N FE6 S1B SINGLE NONE 21 +D6N FE6 S3B SINGLE NONE 22 +D6N FE6 N2B SINGLE BEGINDASH 23 +D6N FE7 S3B SINGLE NONE 24 +D6N FE7 S4B SINGLE NONE 25 +D6N S1B V1 SINGLE NONE 26 +D6N S3B V1 SINGLE NONE 27 +D6N S4B V1 SINGLE NONE 28 + +_pdbe_chem_comp_substructure.comp_id D6N +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'[N]1[Fe@@-]23[S]4[V]5[S]6[Fe-]4[C+6]2478[Fe-]2[S]9[Fe]%10[S]2[Fe@@-]4(S[Fe@-]67[S]53)[S]%10[Fe@@-]198' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.N.7S.V/q+6;;6*-1;;;;;;;;;' +_pdbe_chem_comp_substructure.substructure_inchikeys KSJOVTXBUUJROY-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +D6N FE1 S1 1 +D6N S1A S1 1 +D6N S2A S1 1 +D6N S4A S1 1 +D6N FE2 S1 1 +D6N FE3 S1 1 +D6N FE4 S1 1 +D6N CX S1 1 +D6N S5A S1 1 +D6N FE5 S1 1 +D6N FE6 S1 1 +D6N FE7 S1 1 +D6N S1B S1 1 +D6N S3B S1 1 +D6N S4B S1 1 +D6N V1 S1 1 +D6N N2B S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id D6N +_pdbe_chem_comp_rdkit_properties.exactmw 691.299 +_pdbe_chem_comp_rdkit_properties.amw 692.344 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 14 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 14 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 14 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 4 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 127.263 +_pdbe_chem_comp_rdkit_properties.tpsa 14.100 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.118 +_pdbe_chem_comp_rdkit_properties.CrippenMR 58.514 +_pdbe_chem_comp_rdkit_properties.chi0v 21.569 +_pdbe_chem_comp_rdkit_properties.chi1v 42.803 +_pdbe_chem_comp_rdkit_properties.chi2v 355.416 +_pdbe_chem_comp_rdkit_properties.chi3v 355.416 +_pdbe_chem_comp_rdkit_properties.chi4v 893.745 +_pdbe_chem_comp_rdkit_properties.chi0n 6.727 +_pdbe_chem_comp_rdkit_properties.chi1n 4.378 +_pdbe_chem_comp_rdkit_properties.chi2n 4.472 +_pdbe_chem_comp_rdkit_properties.chi3n 4.472 +_pdbe_chem_comp_rdkit_properties.chi4n 4.088 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.631 +_pdbe_chem_comp_rdkit_properties.kappa1 10.091 +_pdbe_chem_comp_rdkit_properties.kappa2 1.757 +_pdbe_chem_comp_rdkit_properties.kappa3 0.277 +_pdbe_chem_comp_rdkit_properties.Phi 1.043 + +_pdbe_chem_comp_external_mappings.comp_id D6N +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id D6N + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D6N S1A FE1 S2A 109.495 7.609 +D6N S1A FE1 S4A 109.495 7.609 +D6N S2A FE1 S4A 109.495 7.609 +D6N S2A FE2 CX 109.471 5.0 +D6N S2A FE2 S1A 109.471 5.0 +D6N CX FE2 S1A 109.471 5.0 +D6N S2A FE3 S4A 109.471 5.0 +D6N S2A FE3 CX 109.471 5.0 +D6N S2A FE3 S5A 109.471 5.0 +D6N S4A FE3 CX 109.471 5.0 +D6N S4A FE3 S5A 109.471 5.0 +D6N CX FE3 S5A 109.471 5.0 +D6N CX FE4 S4A 109.471 5.0 +D6N CX FE4 S1A 109.471 5.0 +D6N S4A FE4 S1A 109.471 5.0 +D6N S1B FE5 CX 109.471 5.0 +D6N S1B FE5 S4B 109.471 5.0 +D6N CX FE5 S4B 109.471 5.0 +D6N S1B FE6 CX 109.471 5.0 +D6N S1B FE6 S3B 109.471 5.0 +D6N CX FE6 S3B 109.471 5.0 +D6N CX FE7 S3B 90.0 5.0 +D6N CX FE7 S4B 90.0 5.0 +D6N CX FE7 S5A 90.0 5.0 +D6N S3B FE7 S4B 119.999 5.0 +D6N S3B FE7 S5A 120.001 5.0 +D6N S4B FE7 S5A 120.001 5.0 +D6N S1B V1 S3B 90.0 5.0 +D6N S1B V1 S4B 90.0 5.0 +D6N S3B V1 S4B 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +D6N servalcat 0.4.62 'optimization tool' diff --git a/d/DAA.cif b/d/DAA.cif index ac08ad05c8..404a161955 100644 --- a/d/DAA.cif +++ b/d/DAA.cif @@ -7,56 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DAA DAA '8-AMINO-7-CARBOXYAMINO-NONANOIC ACID' NON-POLYMER 38 20 . +DAA DAA "8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE" NON-POLYMER 37 19 . data_comp_DAA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAA F3 F F 0.000 0.000 0.000 0.000 -DAA AL AL AL -1.000 -0.370 -1.451 -0.822 -DAA F1 F F 0.000 0.108 -2.786 0.134 -DAA F2 F F 0.000 0.465 -1.492 -2.314 -DAA O11 O O2 0.000 -2.103 -1.533 -1.118 -DAA CN1 C C 0.000 -2.706 -0.580 -1.852 -DAA O12 O O 0.000 -2.054 0.335 -2.312 -DAA N1 N NH1 0.000 -4.033 -0.643 -2.079 -DAA HN1 H H 0.000 -4.575 -1.404 -1.697 -DAA CZ C CH1 0.000 -4.689 0.393 -2.880 -DAA HCZ H H 0.000 -4.151 1.344 -2.760 -DAA CH C CH1 0.000 -4.677 -0.016 -4.354 -DAA HCH H H 0.000 -5.215 -0.967 -4.474 -DAA N2 N NH2 0.000 -5.335 1.023 -5.156 -DAA HN22 H H 0.000 -6.157 0.800 -5.706 -DAA HN21 H H 0.000 -4.972 1.968 -5.165 -DAA CS C CH3 0.000 -3.232 -0.186 -4.824 -DAA HCS3 H H 0.000 -2.712 0.730 -4.707 -DAA HCS2 H H 0.000 -2.758 -0.936 -4.246 -DAA HCS1 H H 0.000 -3.222 -0.469 -5.845 -DAA CE C CH2 0.000 -6.134 0.563 -2.409 -DAA HCE1 H H 0.000 -6.669 -0.382 -2.531 -DAA HCE2 H H 0.000 -6.622 1.336 -3.006 -DAA CD C CH2 0.000 -6.146 0.971 -0.935 -DAA HCD1 H H 0.000 -5.609 1.915 -0.815 -DAA HCD2 H H 0.000 -5.656 0.198 -0.340 -DAA CG C CH2 0.000 -7.592 1.141 -0.464 -DAA HCG1 H H 0.000 -8.127 0.197 -0.585 -DAA HCG2 H H 0.000 -8.080 1.914 -1.061 -DAA CB C CH2 0.000 -7.604 1.550 1.009 -DAA HCB1 H H 0.000 -7.067 2.494 1.129 -DAA HCB2 H H 0.000 -7.115 0.777 1.605 -DAA CA C CH2 0.000 -9.050 1.721 1.480 -DAA HCA1 H H 0.000 -9.585 0.776 1.358 -DAA HCA2 H H 0.000 -9.538 2.493 0.882 -DAA C C C 0.000 -9.062 2.124 2.932 -DAA OI1 O OC -0.500 -7.984 2.267 3.550 -DAA OI2 O OC -0.500 -10.149 2.316 3.519 +DAA AL AL AL AL 4.00 0.192 25.013 13.562 +DAA CA CA C CH2 0 -6.694 28.050 8.311 +DAA C C C C 0 -6.556 28.403 6.840 +DAA OI1 OI1 O O 0 -7.046 27.623 5.997 +DAA OI2 OI2 O OC -1 -5.958 29.457 6.538 +DAA CB CB C CH2 0 -5.477 27.349 8.900 +DAA CG CG C CH2 0 -5.641 26.875 10.352 +DAA CD CD C CH2 0 -4.430 26.153 10.939 +DAA CE CE C CH2 0 -4.588 25.504 12.325 +DAA CZ CZ C CH1 0 -3.513 24.431 12.719 +DAA CH CH C CH1 0 -3.776 22.944 12.270 +DAA CS CS C CH3 0 -4.844 22.224 13.113 +DAA N1 N1 N NH1 0 -3.162 24.530 14.146 +DAA CN1 CN1 C C 0 -1.923 24.308 14.707 +DAA O11 O11 O OC -1 -0.973 23.830 14.009 +DAA O12 O12 O O 0 -1.800 24.567 15.944 +DAA N2 N2 N N32 0 -2.523 22.159 12.187 +DAA F1 F1 F F -1 0.390 26.112 14.816 +DAA F2 F2 F F -1 1.655 24.245 13.256 +DAA F3 F3 F F -1 -0.306 25.822 12.177 +DAA HCA1 HCA1 H H 0 -7.481 27.473 8.419 +DAA HCA2 HCA2 H H 0 -6.859 28.876 8.814 +DAA HCB1 HCB1 H H 0 -4.708 27.959 8.857 +DAA HCB2 HCB2 H H 0 -5.261 26.570 8.342 +DAA HCG1 HCG1 H H 0 -6.416 26.273 10.399 +DAA HCG2 HCG2 H H 0 -5.841 27.655 10.915 +DAA HCD1 HCD1 H H 0 -3.689 26.797 10.994 +DAA HCD2 HCD2 H H 0 -4.153 25.454 10.305 +DAA HCE1 HCE1 H H 0 -5.477 25.090 12.371 +DAA HCE2 HCE2 H H 0 -4.568 26.220 12.995 +DAA HCZ HCZ H H 0 -2.698 24.661 12.207 +DAA HCH HCH H H 0 -4.125 22.989 11.348 +DAA HCS1 HCS1 H H 0 -4.970 21.322 12.772 +DAA HCS2 HCS2 H H 0 -5.686 22.707 13.059 +DAA HCS3 HCS3 H H 0 -4.556 22.177 14.040 +DAA HN1 HN1 H H 0 -3.787 24.765 14.694 +DAA HN21 HN21 H H 0 -2.674 21.322 11.930 +DAA HN22 HN22 H H 0 -1.961 22.510 11.596 loop_ _chem_comp_tree.comp_id @@ -64,91 +66,134 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DAA F3 n/a AL START -DAA AL F3 O11 . -DAA F1 AL . . -DAA F2 AL . . -DAA O11 AL CN1 . -DAA CN1 O11 N1 . -DAA O12 CN1 . . -DAA N1 CN1 CZ . -DAA HN1 N1 . . -DAA CZ N1 CE . -DAA HCZ CZ . . -DAA CH CZ CS . -DAA HCH CH . . -DAA N2 CH HN21 . -DAA HN22 N2 . . -DAA HN21 N2 . . -DAA CS CH HCS1 . -DAA HCS3 CS . . -DAA HCS2 CS . . -DAA HCS1 CS . . -DAA CE CZ CD . -DAA HCE1 CE . . -DAA HCE2 CE . . -DAA CD CE CG . -DAA HCD1 CD . . -DAA HCD2 CD . . -DAA CG CD CB . -DAA HCG1 CG . . -DAA HCG2 CG . . -DAA CB CG CA . -DAA HCB1 CB . . -DAA HCB2 CB . . -DAA CA CB C . -DAA HCA1 CA . . -DAA HCA2 CA . . -DAA C CA OI2 . -DAA OI1 C . . -DAA OI2 C . END +DAA F3 n/a AL START +DAA AL F3 O11 . +DAA F1 AL . . +DAA F2 AL . . +DAA O11 AL CN1 . +DAA CN1 O11 N1 . +DAA O12 CN1 . . +DAA N1 CN1 CZ . +DAA HN1 N1 . . +DAA CZ N1 CE . +DAA HCZ CZ . . +DAA CH CZ CS . +DAA HCH CH . . +DAA N2 CH HN21 . +DAA HN22 N2 . . +DAA HN21 N2 . . +DAA CS CH HCS1 . +DAA HCS3 CS . . +DAA HCS2 CS . . +DAA HCS1 CS . . +DAA CE CZ CD . +DAA HCE1 CE . . +DAA HCE2 CE . . +DAA CD CE CG . +DAA HCD1 CD . . +DAA HCD2 CD . . +DAA CG CD CB . +DAA HCG1 CG . . +DAA HCG2 CG . . +DAA CB CG CA . +DAA HCB1 CB . . +DAA HCB2 CB . . +DAA CA CB C . +DAA HCA1 CA . . +DAA HCA2 CA . . +DAA C CA OI2 . +DAA OI1 C . . +DAA OI2 C . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DAA CA C(CCHH)(COO)(H)2 +DAA C C(CCHH)(O)2 +DAA OI1 O(CCO) +DAA OI2 O(CCO) +DAA CB C(CCHH)2(H)2 +DAA CG C(CCHH)2(H)2 +DAA CD C(CCHH)2(H)2 +DAA CE C(CCHH)(CCHN)(H)2 +DAA CZ C(CCHH)(CCHN)(NCH)(H) +DAA CH C(CCHN)(CH3)(NHH)(H) +DAA CS C(CCHN)(H)3 +DAA N1 N(CCCH)(COO)(H) +DAA CN1 C(NCH)(O)2 +DAA O11 O(CNO) +DAA O12 O(CNO) +DAA N2 N(CCCH)(H)2 +DAA F1 F +DAA F2 F +DAA F3 F +DAA HCA1 H(CCCH) +DAA HCA2 H(CCCH) +DAA HCB1 H(CCCH) +DAA HCB2 H(CCCH) +DAA HCG1 H(CCCH) +DAA HCG2 H(CCCH) +DAA HCD1 H(CCCH) +DAA HCD2 H(CCCH) +DAA HCE1 H(CCCH) +DAA HCE2 H(CCCH) +DAA HCZ H(CCCN) +DAA HCH H(CCCN) +DAA HCS1 H(CCHH) +DAA HCS2 H(CCHH) +DAA HCS3 H(CCHH) +DAA HN1 H(NCC) +DAA HN21 H(NCH) +DAA HN22 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAA C CA single 1.510 0.020 1.510 0.020 -DAA CA CB single 1.524 0.020 1.524 0.020 -DAA HCA1 CA single 1.089 0.010 0.989 0.005 -DAA HCA2 CA single 1.089 0.010 0.989 0.005 -DAA OI1 C deloc 1.250 0.020 1.250 0.020 -DAA OI2 C deloc 1.250 0.020 1.250 0.020 -DAA CB CG single 1.524 0.020 1.524 0.020 -DAA HCB1 CB single 1.089 0.010 0.989 0.005 -DAA HCB2 CB single 1.089 0.010 0.989 0.005 -DAA CG CD single 1.524 0.020 1.524 0.020 -DAA HCG1 CG single 1.089 0.010 0.989 0.005 -DAA HCG2 CG single 1.089 0.010 0.989 0.005 -DAA CD CE single 1.524 0.020 1.524 0.020 -DAA HCD1 CD single 1.089 0.010 0.989 0.005 -DAA HCD2 CD single 1.089 0.010 0.989 0.005 -DAA CE CZ single 1.524 0.020 1.524 0.020 -DAA HCE1 CE single 1.089 0.010 0.989 0.005 -DAA HCE2 CE single 1.089 0.010 0.989 0.005 -DAA CH CZ single 1.524 0.020 1.524 0.020 -DAA CZ N1 single 1.450 0.020 1.450 0.020 -DAA HCZ CZ single 1.089 0.010 0.989 0.005 -DAA CS CH single 1.524 0.020 1.524 0.020 -DAA N2 CH single 1.450 0.020 1.450 0.020 -DAA HCH CH single 1.089 0.010 0.989 0.005 -DAA HCS1 CS single 1.089 0.010 0.989 0.005 -DAA HCS2 CS single 1.089 0.010 0.989 0.005 -DAA HCS3 CS single 1.089 0.010 0.989 0.005 -DAA N1 CN1 single 1.330 0.020 1.330 0.020 -DAA HN1 N1 single 1.016 0.010 0.899 0.007 -DAA CN1 O11 single 1.454 0.020 1.454 0.020 -DAA O12 CN1 double 1.220 0.020 1.220 0.020 -DAA O11 AL single 2.535 0.020 2.535 0.020 -DAA HN21 N2 single 1.036 0.016 0.914 0.007 -DAA HN22 N2 single 1.036 0.016 0.914 0.007 -DAA F1 AL single 2.550 0.020 2.550 0.020 -DAA F2 AL single 2.550 0.020 2.550 0.020 -DAA AL F3 single 2.550 0.020 2.550 0.020 +DAA O11 AL SING n 1.72 0.02 1.72 0.02 +DAA AL F1 SING n 1.68 0.02 1.68 0.02 +DAA AL F2 SING n 1.68 0.02 1.68 0.02 +DAA AL F3 SING n 1.68 0.02 1.68 0.02 +DAA CA C SINGLE n 1.518 0.0135 1.518 0.0135 +DAA CA CB SINGLE n 1.517 0.0200 1.517 0.0200 +DAA C OI1 DOUBLE n 1.249 0.0161 1.249 0.0161 +DAA C OI2 SINGLE n 1.249 0.0161 1.249 0.0161 +DAA CB CG SINGLE n 1.521 0.0200 1.521 0.0200 +DAA CG CD SINGLE n 1.523 0.0122 1.523 0.0122 +DAA CD CE SINGLE n 1.523 0.0189 1.523 0.0189 +DAA CE CZ SINGLE n 1.529 0.0200 1.529 0.0200 +DAA CZ CH SINGLE n 1.550 0.0152 1.550 0.0152 +DAA CZ N1 SINGLE n 1.462 0.0118 1.462 0.0118 +DAA CH CS SINGLE n 1.525 0.0154 1.525 0.0154 +DAA CH N2 SINGLE n 1.473 0.0145 1.473 0.0145 +DAA N1 CN1 SINGLE n 1.368 0.0129 1.368 0.0129 +DAA CN1 O11 SINGLE n 1.269 0.0111 1.269 0.0111 +DAA CN1 O12 DOUBLE n 1.269 0.0111 1.269 0.0111 +DAA CA HCA1 SINGLE n 1.092 0.0100 0.981 0.0172 +DAA CA HCA2 SINGLE n 1.092 0.0100 0.981 0.0172 +DAA CB HCB1 SINGLE n 1.092 0.0100 0.982 0.0161 +DAA CB HCB2 SINGLE n 1.092 0.0100 0.982 0.0161 +DAA CG HCG1 SINGLE n 1.092 0.0100 0.982 0.0163 +DAA CG HCG2 SINGLE n 1.092 0.0100 0.982 0.0163 +DAA CD HCD1 SINGLE n 1.092 0.0100 0.982 0.0163 +DAA CD HCD2 SINGLE n 1.092 0.0100 0.982 0.0163 +DAA CE HCE1 SINGLE n 1.092 0.0100 0.981 0.0141 +DAA CE HCE2 SINGLE n 1.092 0.0100 0.981 0.0141 +DAA CZ HCZ SINGLE n 1.092 0.0100 0.990 0.0200 +DAA CH HCH SINGLE n 1.092 0.0100 0.986 0.0200 +DAA CS HCS1 SINGLE n 1.092 0.0100 0.972 0.0156 +DAA CS HCS2 SINGLE n 1.092 0.0100 0.972 0.0156 +DAA CS HCS3 SINGLE n 1.092 0.0100 0.972 0.0156 +DAA N1 HN1 SINGLE n 1.013 0.0120 0.860 0.0200 +DAA N2 HN21 SINGLE n 1.018 0.0520 0.886 0.0200 +DAA N2 HN22 SINGLE n 1.018 0.0520 0.886 0.0200 loop_ _chem_comp_angle.comp_id @@ -157,73 +202,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DAA F3 AL F1 109.465 3.000 -DAA F3 AL F2 109.548 3.000 -DAA F3 AL O11 109.490 3.000 -DAA F1 AL F2 109.456 3.000 -DAA F1 AL O11 109.426 3.000 -DAA F2 AL O11 109.443 3.000 -DAA AL O11 CN1 120.000 3.000 -DAA O11 CN1 O12 119.000 3.000 -DAA O11 CN1 N1 118.000 3.000 -DAA O12 CN1 N1 123.000 3.000 -DAA CN1 N1 HN1 120.000 3.000 -DAA CN1 N1 CZ 121.500 3.000 -DAA HN1 N1 CZ 118.500 3.000 -DAA N1 CZ HCZ 108.550 3.000 -DAA N1 CZ CH 110.000 3.000 -DAA N1 CZ CE 110.000 3.000 -DAA HCZ CZ CH 108.340 3.000 -DAA HCZ CZ CE 108.340 3.000 -DAA CH CZ CE 111.000 3.000 -DAA CZ CH HCH 108.340 3.000 -DAA CZ CH N2 109.470 3.000 -DAA CZ CH CS 111.000 3.000 -DAA HCH CH N2 109.470 3.000 -DAA HCH CH CS 108.340 3.000 -DAA N2 CH CS 109.470 3.000 -DAA CH N2 HN22 120.000 3.000 -DAA CH N2 HN21 120.000 3.000 -DAA HN22 N2 HN21 120.000 3.000 -DAA CH CS HCS3 109.470 3.000 -DAA CH CS HCS2 109.470 3.000 -DAA CH CS HCS1 109.470 3.000 -DAA HCS3 CS HCS2 109.470 3.000 -DAA HCS3 CS HCS1 109.470 3.000 -DAA HCS2 CS HCS1 109.470 3.000 -DAA CZ CE HCE1 109.470 3.000 -DAA CZ CE HCE2 109.470 3.000 -DAA CZ CE CD 111.000 3.000 -DAA HCE1 CE HCE2 107.900 3.000 -DAA HCE1 CE CD 109.470 3.000 -DAA HCE2 CE CD 109.470 3.000 -DAA CE CD HCD1 109.470 3.000 -DAA CE CD HCD2 109.470 3.000 -DAA CE CD CG 111.000 3.000 -DAA HCD1 CD HCD2 107.900 3.000 -DAA HCD1 CD CG 109.470 3.000 -DAA HCD2 CD CG 109.470 3.000 -DAA CD CG HCG1 109.470 3.000 -DAA CD CG HCG2 109.470 3.000 -DAA CD CG CB 111.000 3.000 -DAA HCG1 CG HCG2 107.900 3.000 -DAA HCG1 CG CB 109.470 3.000 -DAA HCG2 CG CB 109.470 3.000 -DAA CG CB HCB1 109.470 3.000 -DAA CG CB HCB2 109.470 3.000 -DAA CG CB CA 111.000 3.000 -DAA HCB1 CB HCB2 107.900 3.000 -DAA HCB1 CB CA 109.470 3.000 -DAA HCB2 CB CA 109.470 3.000 -DAA CB CA HCA1 109.470 3.000 -DAA CB CA HCA2 109.470 3.000 -DAA CB CA C 109.470 3.000 -DAA HCA1 CA HCA2 107.900 3.000 -DAA HCA1 CA C 109.470 3.000 -DAA HCA2 CA C 109.470 3.000 -DAA CA C OI1 118.500 3.000 -DAA CA C OI2 118.500 3.000 -DAA OI1 C OI2 123.000 3.000 +DAA AL O11 CN1 109.47 5.0 +DAA C CA CB 114.806 3.00 +DAA C CA HCA1 108.472 1.50 +DAA C CA HCA2 108.472 1.50 +DAA CB CA HCA1 108.817 1.50 +DAA CB CA HCA2 108.817 1.50 +DAA HCA1 CA HCA2 107.541 1.92 +DAA CA C OI1 118.251 3.00 +DAA CA C OI2 118.251 3.00 +DAA OI1 C OI2 123.498 1.82 +DAA CA CB CG 112.409 2.83 +DAA CA CB HCB1 109.158 1.50 +DAA CA CB HCB2 109.158 1.50 +DAA CG CB HCB1 108.648 1.50 +DAA CG CB HCB2 108.648 1.50 +DAA HCB1 CB HCB2 107.566 1.82 +DAA CB CG CD 114.444 3.00 +DAA CB CG HCG1 108.648 1.50 +DAA CB CG HCG2 108.648 1.50 +DAA CD CG HCG1 108.648 1.50 +DAA CD CG HCG2 108.648 1.50 +DAA HCG1 CG HCG2 107.566 1.82 +DAA CG CD CE 115.991 3.00 +DAA CG CD HCD1 108.648 1.50 +DAA CG CD HCD2 108.648 1.50 +DAA CE CD HCD1 108.381 1.50 +DAA CE CD HCD2 108.381 1.50 +DAA HCD1 CD HCD2 107.566 1.82 +DAA CD CE CZ 114.244 3.00 +DAA CD CE HCE1 108.413 1.50 +DAA CD CE HCE2 108.413 1.50 +DAA CZ CE HCE1 108.555 1.50 +DAA CZ CE HCE2 108.555 1.50 +DAA HCE1 CE HCE2 107.655 1.50 +DAA CE CZ CH 113.673 3.00 +DAA CE CZ N1 110.350 1.91 +DAA CE CZ HCZ 107.855 2.00 +DAA CH CZ N1 111.870 1.50 +DAA CH CZ HCZ 106.595 2.94 +DAA N1 CZ HCZ 108.053 1.50 +DAA CZ CH CS 111.272 1.50 +DAA CZ CH N2 111.845 3.00 +DAA CZ CH HCH 106.595 2.94 +DAA CS CH N2 111.911 3.00 +DAA CS CH HCH 107.245 2.01 +DAA N2 CH HCH 107.384 3.00 +DAA CH CS HCS1 109.542 1.50 +DAA CH CS HCS2 109.542 1.50 +DAA CH CS HCS3 109.542 1.50 +DAA HCS1 CS HCS2 109.365 1.60 +DAA HCS1 CS HCS3 109.365 1.60 +DAA HCS2 CS HCS3 109.365 1.60 +DAA CZ N1 CN1 122.970 3.00 +DAA CZ N1 HN1 118.877 3.00 +DAA CN1 N1 HN1 118.153 2.64 +DAA N1 CN1 O11 118.200 2.49 +DAA N1 CN1 O12 118.194 2.49 +DAA O11 CN1 O12 123.596 1.50 +DAA CH N2 HN21 110.021 3.00 +DAA CH N2 HN22 110.021 3.00 +DAA HN21 N2 HN22 108.140 3.00 +DAA O11 AL F2 109.471 5.0 +DAA O11 AL F3 109.471 5.0 +DAA O11 AL F1 109.471 5.0 +DAA F2 AL F3 109.471 5.0 +DAA F2 AL F1 109.471 5.0 +DAA F3 AL F1 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -235,19 +280,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAA var_1 F3 AL O11 CN1 59.958 20.000 1 -DAA var_2 AL O11 CN1 N1 179.983 20.000 1 -DAA CONST_1 O11 CN1 N1 CZ 180.000 0.000 0 -DAA var_3 CN1 N1 CZ CE -149.943 20.000 3 -DAA var_4 N1 CZ CH CS -59.903 20.000 3 -DAA var_5 CZ CH N2 HN21 60.022 20.000 1 -DAA var_6 CZ CH CS HCS1 -179.995 20.000 3 -DAA var_7 N1 CZ CE CD 59.891 20.000 3 -DAA var_8 CZ CE CD CG 179.992 20.000 3 -DAA var_9 CE CD CG CB -179.985 20.000 3 -DAA var_10 CD CG CB CA 179.985 20.000 3 -DAA var_11 CG CB CA C -179.994 20.000 3 -DAA var_12 CB CA C OI2 179.999 20.000 3 +DAA sp2_sp3_2 OI1 C CA CB 120.000 20.0 6 +DAA sp3_sp3_1 C CA CB CG 180.000 10.0 3 +DAA sp2_sp2_1 O11 CN1 N1 CZ 180.000 5.0 2 +DAA sp2_sp2_4 O12 CN1 N1 HN1 180.000 5.0 2 +DAA sp3_sp3_10 CA CB CG CD 180.000 10.0 3 +DAA sp3_sp3_19 CE CD CG CB 180.000 10.0 3 +DAA sp3_sp3_28 CG CD CE CZ 180.000 10.0 3 +DAA sp3_sp3_37 CD CE CZ CH 180.000 10.0 3 +DAA sp2_sp3_7 CN1 N1 CZ CE 0.000 20.0 6 +DAA sp3_sp3_46 CS CH CZ CE 180.000 10.0 3 +DAA sp3_sp3_55 CZ CH CS HCS1 180.000 10.0 3 +DAA sp3_sp3_64 CZ CH N2 HN21 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -257,29 +301,40 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DAA chir_01 CZ CE CH N1 positiv -DAA chir_02 CH CZ CS N2 positiv -DAA chir_03 AL F3 F1 F2 both +DAA chir_1 CZ N1 CH CE negative +DAA chir_2 CH N2 CZ CS positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DAA plan-1 C 0.020 -DAA plan-1 CA 0.020 +DAA plan-1 C 0.020 +DAA plan-1 CA 0.020 DAA plan-1 OI1 0.020 DAA plan-1 OI2 0.020 -DAA plan-2 N1 0.020 -DAA plan-2 CZ 0.020 DAA plan-2 CN1 0.020 +DAA plan-2 CZ 0.020 DAA plan-2 HN1 0.020 +DAA plan-2 N1 0.020 DAA plan-3 CN1 0.020 -DAA plan-3 N1 0.020 +DAA plan-3 N1 0.020 DAA plan-3 O11 0.020 DAA plan-3 O12 0.020 -DAA plan-3 HN1 0.020 -DAA plan-4 N2 0.020 -DAA plan-4 CH 0.020 -DAA plan-4 HN21 0.020 -DAA plan-4 HN22 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DAA acedrg 290 "dictionary generator" +DAA acedrg_database 12 "data source" +DAA rdkit 2019.09.1 "Chemoinformatics tool" +DAA servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DAA servalcat 0.4.62 'optimization tool' diff --git a/d/DAE.cif b/d/DAE.cif index d7a006c8c0..d637f20f9b 100644 --- a/d/DAE.cif +++ b/d/DAE.cif @@ -7,54 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DAE DAE 'O,P-DINITROPHENYL AMINOETHYLDIPHOSPH' NON-POLYMER 36 28 . +DAE DAE "O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFLUORIDE" NON-POLYMER 35 27 . data_comp_DAE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAE O2B O O -1.000 0.000 0.000 0.000 -DAE N2 N N 1.000 0.207 0.834 0.906 -DAE O2A O O 0.000 -0.698 1.632 1.230 -DAE C2 C CR6 0.000 1.536 0.877 1.598 -DAE C3 C CR16 0.000 2.537 -0.015 1.212 -DAE H3 H H 0.000 2.343 -0.730 0.422 -DAE C4 C CR6 0.000 3.782 0.004 1.833 -DAE N4 N N 1.000 4.828 -0.959 1.380 -DAE O4B O O -1.000 5.954 -0.999 1.892 -DAE O4A O O 0.000 4.589 -1.751 0.478 -DAE C5 C CR16 0.000 4.035 0.923 2.859 -DAE H5 H H 0.000 5.005 0.947 3.340 -DAE C6 C CR16 0.000 3.033 1.808 3.260 -DAE H6 H H 0.000 3.225 2.507 4.065 -DAE C1 C CR6 0.000 1.782 1.801 2.630 -DAE NA3 N NH1 0.000 0.752 2.731 3.042 -DAE HNA1 H H 0.000 -0.188 2.711 2.673 -DAE CA2 C CH2 0.000 1.199 3.708 4.046 -DAE HA21 H H 0.000 2.289 3.653 4.088 -DAE HA22 H H 0.000 0.783 3.397 5.007 -DAE CA1 C CH2 0.000 0.773 5.133 3.745 -DAE HA11 H H 0.000 0.896 5.310 2.674 -DAE HA12 H H 0.000 1.422 5.811 4.302 -DAE OE2 O O2 0.000 -0.593 5.363 4.115 -DAE PA P P 0.000 -1.092 6.894 4.265 -DAE OA1 O OP -0.500 -1.782 7.417 3.061 -DAE OA2 O OP -0.500 0.038 7.806 4.566 -DAE OA3 O O2 0.000 -2.121 6.818 5.487 -DAE PB P P 0.000 -2.979 7.929 6.232 -DAE OB1 O OP -0.500 -4.385 7.461 6.281 -DAE OB2 O OP -0.500 -2.822 9.258 5.592 -DAE OB3 O O2 0.000 -2.307 8.115 7.679 -DAE BE BE BE -1.000 -2.178 9.414 8.616 -DAE F1 F F 0.000 -3.530 9.643 9.296 -DAE F2 F F 0.000 -1.794 10.594 7.756 -DAE F3 F F 0.000 -1.063 9.138 9.610 +DAE BE BE BE BE 4.00 33.885 57.513 22.665 +DAE F1 F1 F F -1 32.475 57.585 23.303 +DAE F2 F2 F F -1 34.354 58.959 22.361 +DAE F3 F3 F F -1 34.853 56.878 23.702 +DAE PB PB P P 0 34.812 55.607 21.034 +DAE OB1 OB1 O O 0 34.602 54.398 21.924 +DAE OB2 OB2 O OP -1 34.966 55.235 19.572 +DAE OB3 OB3 O OP -1 33.766 56.685 21.255 +DAE OA3 OA3 O O2 0 36.228 56.253 21.482 +DAE PA PA P P 0 37.036 57.536 20.969 +DAE OA1 OA1 O OP -1 36.259 58.156 19.865 +DAE OA2 OA2 O O 0 37.414 58.370 22.138 +DAE OE2 OE2 O O2 0 38.346 56.824 20.401 +DAE NA3 NA3 N NH1 0 41.268 56.837 20.952 +DAE CA2 CA2 C CH2 0 40.490 57.936 20.396 +DAE CA1 CA1 C CH2 0 39.283 57.526 19.587 +DAE C1 C1 C CR6 0 42.535 56.506 20.609 +DAE C6 C6 C CR16 0 43.544 56.579 21.605 +DAE C5 C5 C CR16 0 44.865 56.320 21.312 +DAE C4 C4 C CR6 0 45.230 56.020 20.007 +DAE C3 C3 C CR16 0 44.315 55.974 18.993 +DAE C2 C2 C CR6 0 42.987 56.257 19.268 +DAE N4 N4 N NH0 1 46.636 55.751 19.702 +DAE O4A O4A O O 0 47.036 54.600 19.787 +DAE O4B O4B O OC -1 47.347 56.691 19.378 +DAE N2 N2 N NH0 1 42.089 56.148 18.138 +DAE O2A O2A O O 0 41.943 57.119 17.411 +DAE O2B O2B O OC -1 41.516 55.084 17.952 +DAE HNA1 HNA1 H H 0 40.986 56.528 21.720 +DAE HA21 HA21 H H 0 41.076 58.482 19.824 +DAE HA22 HA22 H H 0 40.186 58.509 21.136 +DAE HA11 HA11 H H 0 38.859 58.329 19.204 +DAE HA12 HA12 H H 0 39.565 56.950 18.842 +DAE H6 H6 H H 0 43.299 56.783 22.492 +DAE H5 H5 H H 0 45.513 56.348 21.999 +DAE H3 H3 H H 0 44.575 55.770 18.116 loop_ _chem_comp_tree.comp_id @@ -62,89 +64,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DAE O2B n/a N2 START -DAE N2 O2B C2 . -DAE O2A N2 . . -DAE C2 N2 C1 . -DAE C3 C2 C4 . -DAE H3 C3 . . -DAE C4 C3 C5 . -DAE N4 C4 O4A . -DAE O4B N4 . . -DAE O4A N4 . . -DAE C5 C4 C6 . -DAE H5 C5 . . -DAE C6 C5 H6 . -DAE H6 C6 . . -DAE C1 C2 NA3 . -DAE NA3 C1 CA2 . -DAE HNA1 NA3 . . -DAE CA2 NA3 CA1 . -DAE HA21 CA2 . . -DAE HA22 CA2 . . -DAE CA1 CA2 OE2 . -DAE HA11 CA1 . . -DAE HA12 CA1 . . -DAE OE2 CA1 PA . -DAE PA OE2 OA3 . -DAE OA1 PA . . -DAE OA2 PA . . -DAE OA3 PA PB . -DAE PB OA3 OB3 . -DAE OB1 PB . . -DAE OB2 PB . . -DAE OB3 PB BE . -DAE BE OB3 F3 . -DAE F1 BE . . -DAE F2 BE . . -DAE F3 BE . END -DAE C1 C6 . ADD +DAE O2B n/a N2 START +DAE N2 O2B C2 . +DAE O2A N2 . . +DAE C2 N2 C1 . +DAE C3 C2 C4 . +DAE H3 C3 . . +DAE C4 C3 C5 . +DAE N4 C4 O4A . +DAE O4B N4 . . +DAE O4A N4 . . +DAE C5 C4 C6 . +DAE H5 C5 . . +DAE C6 C5 H6 . +DAE H6 C6 . . +DAE C1 C2 NA3 . +DAE NA3 C1 CA2 . +DAE HNA1 NA3 . . +DAE CA2 NA3 CA1 . +DAE HA21 CA2 . . +DAE HA22 CA2 . . +DAE CA1 CA2 OE2 . +DAE HA11 CA1 . . +DAE HA12 CA1 . . +DAE OE2 CA1 PA . +DAE PA OE2 OA3 . +DAE OA1 PA . . +DAE OA2 PA . . +DAE OA3 PA PB . +DAE PB OA3 OB3 . +DAE OB1 PB . . +DAE OB2 PB . . +DAE OB3 PB BE . +DAE BE OB3 F3 . +DAE F1 BE . . +DAE F2 BE . . +DAE F3 BE . END +DAE C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DAE F1 F +DAE F2 F +DAE F3 F +DAE PB P(OP)(O)3 +DAE OB1 O(PO3) +DAE OB2 O(PO3) +DAE OB3 O(PO3) +DAE OA3 O(PO3)2 +DAE PA P(OC)(OP)(O)2 +DAE OA1 O(PO3) +DAE OA2 O(PO3) +DAE OE2 O(CCHH)(PO3) +DAE NA3 N(C[6a]C[6a]2)(CCHH)(H) +DAE CA2 C(NC[6a]H)(CHHO)(H)2 +DAE CA1 C(CHHN)(OP)(H)2 +DAE C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,2|H<1>} +DAE C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|N<3>} +DAE C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +DAE C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|N<3>} +DAE C3 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|H<1>,1|N<3>} +DAE C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NOO){1|C<3>,1|H<1>,1|N<3>} +DAE N4 N(C[6a]C[6a]2)(O)2 +DAE O4A O(NC[6a]O) +DAE O4B O(NC[6a]O) +DAE N2 N(C[6a]C[6a]2)(O)2 +DAE O2A O(NC[6a]O) +DAE O2B O(NC[6a]O) +DAE HNA1 H(NC[6a]C) +DAE HA21 H(CCHN) +DAE HA22 H(CCHN) +DAE HA11 H(CCHO) +DAE HA12 H(CCHO) +DAE H6 H(C[6a]C[6a]2) +DAE H5 H(C[6a]C[6a]2) +DAE H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAE F1 BE single 1.765 0.020 1.765 0.020 -DAE F2 BE single 1.765 0.020 1.765 0.020 -DAE F3 BE single 1.765 0.020 1.765 0.020 -DAE BE OB3 single 1.750 0.020 1.750 0.020 -DAE OB1 PB deloc 1.510 0.020 1.510 0.020 -DAE OB2 PB deloc 1.510 0.020 1.510 0.020 -DAE OB3 PB single 1.610 0.020 1.610 0.020 -DAE PB OA3 single 1.610 0.020 1.610 0.020 -DAE OA3 PA single 1.610 0.020 1.610 0.020 -DAE OA1 PA deloc 1.510 0.020 1.510 0.020 -DAE OA2 PA deloc 1.510 0.020 1.510 0.020 -DAE PA OE2 single 1.610 0.020 1.610 0.020 -DAE OE2 CA1 single 1.426 0.020 1.426 0.020 -DAE CA2 NA3 single 1.450 0.020 1.450 0.020 -DAE NA3 C1 single 1.350 0.020 1.350 0.020 -DAE HNA1 NA3 single 1.016 0.010 0.899 0.007 -DAE CA1 CA2 single 1.524 0.020 1.524 0.020 -DAE HA21 CA2 single 1.089 0.010 0.989 0.005 -DAE HA22 CA2 single 1.089 0.010 0.989 0.005 -DAE HA11 CA1 single 1.089 0.010 0.989 0.005 -DAE HA12 CA1 single 1.089 0.010 0.989 0.005 -DAE C1 C6 double 1.390 0.020 1.390 0.020 -DAE C1 C2 single 1.487 0.020 1.487 0.020 -DAE C6 C5 single 1.390 0.020 1.390 0.020 -DAE H6 C6 single 1.082 0.013 0.975 0.010 -DAE C5 C4 double 1.390 0.020 1.390 0.020 -DAE H5 C5 single 1.082 0.013 0.975 0.010 -DAE C4 C3 single 1.390 0.020 1.390 0.020 -DAE N4 C4 single 1.400 0.020 1.400 0.020 -DAE C3 C2 double 1.390 0.020 1.390 0.020 -DAE H3 C3 single 1.082 0.013 0.975 0.010 -DAE C2 N2 single 1.400 0.020 1.400 0.020 -DAE O4A N4 double 1.220 0.020 1.220 0.020 -DAE O4B N4 single 1.400 0.020 1.400 0.020 -DAE O2A N2 double 1.220 0.020 1.220 0.020 -DAE N2 O2B single 1.400 0.020 1.400 0.020 +DAE BE F1 SING n 1.55 0.03 1.55 0.03 +DAE BE F2 SING n 1.55 0.03 1.55 0.03 +DAE BE F3 SING n 1.55 0.03 1.55 0.03 +DAE BE OB3 SING n 1.63 0.03 1.63 0.03 +DAE PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +DAE PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +DAE PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +DAE PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +DAE OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +DAE PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +DAE PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +DAE PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +DAE OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +DAE NA3 CA2 SINGLE n 1.454 0.0100 1.454 0.0100 +DAE NA3 C1 SINGLE n 1.345 0.0131 1.345 0.0131 +DAE CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 +DAE C1 C6 DOUBLE y 1.412 0.0149 1.412 0.0149 +DAE C1 C2 SINGLE y 1.430 0.0100 1.430 0.0100 +DAE C6 C5 SINGLE y 1.377 0.0128 1.377 0.0128 +DAE C5 C4 DOUBLE y 1.391 0.0103 1.391 0.0103 +DAE C4 C3 SINGLE y 1.370 0.0106 1.370 0.0106 +DAE C4 N4 SINGLE n 1.464 0.0113 1.464 0.0113 +DAE C3 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 +DAE C2 N2 SINGLE n 1.447 0.0103 1.447 0.0103 +DAE N4 O4A DOUBLE n 1.222 0.0124 1.222 0.0124 +DAE N4 O4B SINGLE n 1.222 0.0124 1.222 0.0124 +DAE N2 O2A DOUBLE n 1.222 0.0124 1.222 0.0124 +DAE N2 O2B SINGLE n 1.222 0.0124 1.222 0.0124 +DAE NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +DAE CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 +DAE CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 +DAE CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +DAE CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +DAE C6 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +DAE C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +DAE C3 H3 SINGLE n 1.085 0.0150 0.937 0.0184 loop_ _chem_comp_angle.comp_id @@ -153,66 +196,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DAE O2B N2 O2A 120.000 3.000 -DAE O2B N2 C2 120.000 3.000 -DAE O2A N2 C2 120.000 3.000 -DAE N2 C2 C3 120.000 3.000 -DAE N2 C2 C1 120.000 3.000 -DAE C3 C2 C1 120.000 3.000 -DAE C2 C3 H3 120.000 3.000 -DAE C2 C3 C4 120.000 3.000 -DAE H3 C3 C4 120.000 3.000 -DAE C3 C4 N4 120.000 3.000 -DAE C3 C4 C5 120.000 3.000 -DAE N4 C4 C5 120.000 3.000 -DAE C4 N4 O4B 120.000 3.000 -DAE C4 N4 O4A 120.000 3.000 -DAE O4B N4 O4A 120.000 3.000 -DAE C4 C5 H5 120.000 3.000 -DAE C4 C5 C6 120.000 3.000 -DAE H5 C5 C6 120.000 3.000 -DAE C5 C6 H6 120.000 3.000 -DAE C5 C6 C1 120.000 3.000 -DAE H6 C6 C1 120.000 3.000 -DAE C2 C1 NA3 120.000 3.000 -DAE C2 C1 C6 120.000 3.000 -DAE NA3 C1 C6 120.000 3.000 -DAE C1 NA3 HNA1 120.000 3.000 -DAE C1 NA3 CA2 120.000 3.000 -DAE HNA1 NA3 CA2 118.500 3.000 -DAE NA3 CA2 HA21 109.470 3.000 -DAE NA3 CA2 HA22 109.470 3.000 -DAE NA3 CA2 CA1 112.000 3.000 -DAE HA21 CA2 HA22 107.900 3.000 -DAE HA21 CA2 CA1 109.470 3.000 -DAE HA22 CA2 CA1 109.470 3.000 -DAE CA2 CA1 HA11 109.470 3.000 -DAE CA2 CA1 HA12 109.470 3.000 -DAE CA2 CA1 OE2 109.470 3.000 -DAE HA11 CA1 HA12 107.900 3.000 -DAE HA11 CA1 OE2 109.470 3.000 -DAE HA12 CA1 OE2 109.470 3.000 -DAE CA1 OE2 PA 120.500 3.000 -DAE OE2 PA OA1 108.200 3.000 -DAE OE2 PA OA2 108.200 3.000 -DAE OE2 PA OA3 102.600 3.000 -DAE OA1 PA OA2 119.900 3.000 -DAE OA1 PA OA3 108.200 3.000 -DAE OA2 PA OA3 108.200 3.000 -DAE PA OA3 PB 120.500 3.000 -DAE OA3 PB OB1 108.200 3.000 -DAE OA3 PB OB2 108.200 3.000 -DAE OA3 PB OB3 102.600 3.000 -DAE OB1 PB OB2 119.900 3.000 -DAE OB1 PB OB3 108.200 3.000 -DAE OB2 PB OB3 108.200 3.000 -DAE PB OB3 BE 120.000 3.000 -DAE OB3 BE F1 120.000 3.000 -DAE OB3 BE F2 120.000 3.000 -DAE OB3 BE F3 120.000 3.000 -DAE F1 BE F2 120.000 3.000 -DAE F1 BE F3 120.000 3.000 -DAE F2 BE F3 120.000 3.000 +DAE BE OB3 PB 109.47 5.0 +DAE OB1 PB OB2 112.609 3.00 +DAE OB1 PB OB3 112.609 3.00 +DAE OB1 PB OA3 106.004 3.00 +DAE OB2 PB OB3 112.609 3.00 +DAE OB2 PB OA3 106.004 3.00 +DAE OB3 PB OA3 106.004 3.00 +DAE PB OA3 PA 132.613 3.00 +DAE OA3 PA OA1 109.053 3.00 +DAE OA3 PA OA2 109.053 3.00 +DAE OA3 PA OE2 100.260 3.00 +DAE OA1 PA OA2 118.805 3.00 +DAE OA1 PA OE2 108.662 3.00 +DAE OA2 PA OE2 108.662 3.00 +DAE PA OE2 CA1 119.008 2.40 +DAE CA2 NA3 C1 124.009 2.26 +DAE CA2 NA3 HNA1 119.706 3.00 +DAE C1 NA3 HNA1 116.301 3.00 +DAE NA3 CA2 CA1 111.841 3.00 +DAE NA3 CA2 HA21 109.261 1.50 +DAE NA3 CA2 HA22 109.261 1.50 +DAE CA1 CA2 HA21 108.966 1.50 +DAE CA1 CA2 HA22 108.966 1.50 +DAE HA21 CA2 HA22 107.932 1.50 +DAE OE2 CA1 CA2 109.008 3.00 +DAE OE2 CA1 HA11 109.451 1.50 +DAE OE2 CA1 HA12 109.451 1.50 +DAE CA2 CA1 HA11 109.569 1.50 +DAE CA2 CA1 HA12 109.569 1.50 +DAE HA11 CA1 HA12 108.575 3.00 +DAE NA3 C1 C6 120.309 1.50 +DAE NA3 C1 C2 123.537 1.50 +DAE C6 C1 C2 116.155 1.50 +DAE C1 C6 C5 120.500 1.50 +DAE C1 C6 H6 119.561 1.50 +DAE C5 C6 H6 119.936 1.50 +DAE C6 C5 C4 119.684 1.50 +DAE C6 C5 H5 119.791 1.50 +DAE C4 C5 H5 120.525 1.50 +DAE C5 C4 C3 122.747 1.50 +DAE C5 C4 N4 118.869 1.50 +DAE C3 C4 N4 118.384 1.50 +DAE C4 C3 C2 119.480 1.50 +DAE C4 C3 H3 120.887 1.70 +DAE C2 C3 H3 119.633 1.50 +DAE C1 C2 C3 121.438 1.50 +DAE C1 C2 N2 122.245 1.50 +DAE C3 C2 N2 116.317 1.50 +DAE C4 N4 O4A 118.248 1.50 +DAE C4 N4 O4B 118.248 1.50 +DAE O4A N4 O4B 123.504 1.50 +DAE C2 N2 O2A 118.450 1.50 +DAE C2 N2 O2B 118.450 1.50 +DAE O2A N2 O2B 123.101 1.50 +DAE F1 BE F2 109.471 5.0 +DAE F1 BE F3 109.471 5.0 +DAE F1 BE OB3 109.471 5.0 +DAE F2 BE F3 109.471 5.0 +DAE F2 BE OB3 109.471 5.0 +DAE F3 BE OB3 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -224,23 +267,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAE var_1 O2B N2 C2 C1 -179.398 20.000 1 -DAE CONST_1 N2 C2 C3 C4 180.000 0.000 0 -DAE CONST_2 C2 C3 C4 C5 0.000 0.000 0 -DAE var_2 C3 C4 N4 O4A -0.048 20.000 1 -DAE CONST_3 C3 C4 C5 C6 0.000 0.000 0 -DAE CONST_4 C4 C5 C6 C1 0.000 0.000 0 -DAE CONST_5 N2 C2 C1 NA3 0.000 0.000 0 -DAE CONST_6 C2 C1 C6 C5 0.000 0.000 0 -DAE var_3 C2 C1 NA3 CA2 -174.893 20.000 1 -DAE var_4 C1 NA3 CA2 CA1 134.196 20.000 3 -DAE var_5 NA3 CA2 CA1 OE2 79.579 20.000 3 -DAE var_6 CA2 CA1 OE2 PA 162.896 20.000 1 -DAE var_7 CA1 OE2 PA OA3 -144.181 20.000 1 -DAE var_8 OE2 PA OA3 PB 178.139 20.000 1 -DAE var_9 PA OA3 PB OB3 -108.582 20.000 1 -DAE var_10 OA3 PB OB3 BE 147.577 20.000 1 -DAE var_11 PB OB3 BE F3 -160.765 20.000 1 +DAE sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 +DAE sp2_sp3_2 C1 NA3 CA2 CA1 120.000 20.0 6 +DAE sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 +DAE sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 +DAE sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 +DAE const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 +DAE const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 +DAE const_25 C6 C1 C2 C3 0.000 0.0 1 +DAE const_28 NA3 C1 C2 N2 0.000 0.0 1 +DAE const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 +DAE const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 +DAE const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +DAE const_12 N4 C4 C5 H5 0.000 0.0 1 +DAE const_13 C2 C3 C4 C5 0.000 0.0 1 +DAE const_16 H3 C3 C4 N4 0.000 0.0 1 +DAE sp2_sp2_29 C5 C4 N4 O4A 180.000 5.0 2 +DAE sp2_sp2_32 C3 C4 N4 O4B 180.000 5.0 2 +DAE const_17 C1 C2 C3 C4 0.000 0.0 1 +DAE const_20 N2 C2 C3 H3 0.000 0.0 1 +DAE sp2_sp2_33 C1 C2 N2 O2A 180.000 5.0 2 +DAE sp2_sp2_36 C3 C2 N2 O2B 180.000 5.0 2 +DAE sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +DAE sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +DAE sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -250,35 +300,64 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DAE chir_01 BE OB3 F1 F2 both +DAE chir_1 PA OA3 OE2 OA1 both +DAE chir_2 PB OA3 OB2 OB3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DAE plan-1 NA3 0.020 -DAE plan-1 CA2 0.020 -DAE plan-1 C1 0.020 -DAE plan-1 HNA1 0.020 -DAE plan-2 C1 0.020 -DAE plan-2 NA3 0.020 -DAE plan-2 C6 0.020 -DAE plan-2 C2 0.020 -DAE plan-2 C5 0.020 -DAE plan-2 C4 0.020 -DAE plan-2 C3 0.020 -DAE plan-2 H6 0.020 -DAE plan-2 H5 0.020 -DAE plan-2 N4 0.020 -DAE plan-2 H3 0.020 -DAE plan-2 N2 0.020 +DAE plan-1 C1 0.020 +DAE plan-1 C2 0.020 +DAE plan-1 C3 0.020 +DAE plan-1 C4 0.020 +DAE plan-1 C5 0.020 +DAE plan-1 C6 0.020 +DAE plan-1 H3 0.020 +DAE plan-1 H5 0.020 +DAE plan-1 H6 0.020 +DAE plan-1 N2 0.020 +DAE plan-1 N4 0.020 +DAE plan-1 NA3 0.020 +DAE plan-2 C1 0.020 +DAE plan-2 CA2 0.020 DAE plan-2 HNA1 0.020 -DAE plan-3 N4 0.020 -DAE plan-3 C4 0.020 -DAE plan-3 O4A 0.020 -DAE plan-3 O4B 0.020 -DAE plan-4 N2 0.020 -DAE plan-4 C2 0.020 -DAE plan-4 O2A 0.020 -DAE plan-4 O2B 0.020 +DAE plan-2 NA3 0.020 +DAE plan-3 C4 0.020 +DAE plan-3 N4 0.020 +DAE plan-3 O4A 0.020 +DAE plan-3 O4B 0.020 +DAE plan-4 C2 0.020 +DAE plan-4 N2 0.020 +DAE plan-4 O2A 0.020 +DAE plan-4 O2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DAE ring-1 C1 YES +DAE ring-1 C6 YES +DAE ring-1 C5 YES +DAE ring-1 C4 YES +DAE ring-1 C3 YES +DAE ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DAE acedrg 290 "dictionary generator" +DAE acedrg_database 12 "data source" +DAE rdkit 2019.09.1 "Chemoinformatics tool" +DAE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DAE servalcat 0.4.62 'optimization tool' diff --git a/d/DAQ.cif b/d/DAQ.cif index f34b684dee..fc6f0863a4 100644 --- a/d/DAQ.cif +++ b/d/DAQ.cif @@ -7,57 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DAQ DAQ 'O,P-DINITROPHENYL AMINOPROPYLDIPHOSP' NON-POLYMER 39 29 . +DAQ DAQ "O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 38 28 . data_comp_DAQ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAQ O2B O O -1.000 44.469 53.806 18.672 -DAQ N2 N N 1.000 43.804 54.596 19.435 -DAQ O2A O O 0.000 42.606 54.446 19.414 -DAQ C2 C CR6 0.000 44.440 55.723 20.259 -DAQ C3 C CR16 0.000 45.828 55.935 20.224 -DAQ H3 H H 0.000 46.446 55.324 19.578 -DAQ C4 C CR6 0.000 46.415 56.914 21.004 -DAQ N4 N N 1.000 47.879 57.162 21.011 -DAQ O4B O O -1.000 48.625 56.366 20.388 -DAQ O4A O O 0.000 48.308 58.047 21.786 -DAQ C5 C CR16 0.000 45.610 57.732 21.787 -DAQ H5 H H 0.000 46.055 58.528 22.371 -DAQ C6 C CR16 0.000 44.229 57.530 21.823 -DAQ H6 H H 0.000 43.609 58.136 22.472 -DAQ C1 C CR6 0.000 43.655 56.558 21.032 -DAQ NA3 N NH1 0.000 42.222 56.435 21.014 -DAQ HNA1 H H 0.000 41.786 55.747 20.416 -DAQ CA3 C CH2 0.000 41.396 57.291 21.848 -DAQ HA31 H H 0.000 41.208 58.205 21.281 -DAQ HA32 H H 0.000 41.981 57.531 22.738 -DAQ CA2 C CH2 0.000 40.068 56.665 22.263 -DAQ HA21 H H 0.000 40.060 56.634 23.355 -DAQ HA22 H H 0.000 40.062 55.646 21.871 -DAQ CA1 C CH2 0.000 38.850 57.401 21.771 -DAQ HA11 H H 0.000 39.107 58.462 21.794 -DAQ HA12 H H 0.000 38.061 57.203 22.500 -DAQ OE2 O O2 0.000 38.384 57.042 20.440 -DAQ PA P P 0.000 36.880 57.588 20.064 -DAQ OA1 O OP -0.500 36.509 57.444 18.635 -DAQ OA2 O OP -0.500 36.863 59.050 20.313 -DAQ OA3 O O2 0.000 35.783 56.756 20.920 -DAQ PB P P 0.000 34.195 56.836 21.009 -DAQ OB1 O OP -0.500 33.647 55.460 20.934 -DAQ OB2 O OP -0.500 33.648 57.789 20.013 -DAQ OB3 O O2 0.000 33.840 57.489 22.466 -DAQ BE BE BE 0.000 32.622 58.347 23.006 -DAQ F1 F F 0.000 31.335 57.563 23.313 -DAQ F2 F F 0.000 33.135 58.966 24.276 -DAQ F3 F F 0.000 32.381 59.440 22.023 +DAQ BE BE BE BE 4.00 32.896 59.045 22.577 +DAQ F1 F1 F F -1 32.394 57.766 21.859 +DAQ F2 F2 F F -1 32.650 58.896 24.100 +DAQ F3 F3 F F -1 32.108 60.277 22.059 +DAQ PB PB P P 0 34.793 59.556 20.863 +DAQ OB1 OB1 O O 0 33.877 58.827 19.899 +DAQ OB2 OB2 O OP -1 34.856 61.047 20.593 +DAQ OB3 OB3 O OP -1 34.495 59.238 22.316 +DAQ OA3 OA3 O O2 0 36.283 58.987 20.580 +DAQ PA PA P P 0 37.712 59.700 20.470 +DAQ OA1 OA1 O OP -1 37.678 60.636 19.318 +DAQ OA2 OA2 O O 0 38.074 60.263 21.797 +DAQ OE2 OE2 O O2 0 38.654 58.472 20.077 +DAQ NA3 NA3 N NH1 0 42.046 55.237 20.831 +DAQ CA2 CA2 C CH2 0 40.007 56.529 20.416 +DAQ CA1 CA1 C CH2 0 38.960 57.471 20.986 +DAQ C1 C1 C CR6 0 43.358 55.450 21.114 +DAQ C6 C6 C CR16 0 43.895 56.769 21.229 +DAQ C5 C5 C CR16 0 45.234 56.977 21.484 +DAQ C4 C4 C CR6 0 46.091 55.889 21.588 +DAQ C3 C3 C CR16 0 45.648 54.604 21.453 +DAQ C2 C2 C CR6 0 44.308 54.378 21.184 +DAQ N4 N4 N NH0 1 47.511 56.121 21.855 +DAQ O4A O4A O O 0 47.859 56.306 23.012 +DAQ O4B O4B O OC -1 48.286 56.117 20.910 +DAQ N2 N2 N NH0 1 43.914 52.990 21.074 +DAQ O2A O2A O O 0 43.481 52.428 22.070 +DAQ O2B O2B O OC -1 44.030 52.434 19.992 +DAQ CA3 CA3 C CH2 0 40.900 55.886 21.462 +DAQ HNA1 HNA1 H H 0 41.864 54.522 20.360 +DAQ HA21 HA21 H H 0 40.572 57.021 19.782 +DAQ HA22 HA22 H H 0 39.550 55.815 19.919 +DAQ HA11 HA11 H H 0 38.145 56.964 21.200 +DAQ HA12 HA12 H H 0 39.289 57.879 21.818 +DAQ H6 H6 H H 0 43.319 57.511 21.164 +DAQ H5 H5 H H 0 45.562 57.858 21.582 +DAQ H3 H3 H H 0 46.237 53.878 21.526 +DAQ HA31 HA31 H H 0 41.219 56.561 22.104 +DAQ HA32 HA32 H H 0 40.393 55.212 21.968 loop_ _chem_comp_tree.comp_id @@ -65,95 +67,139 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DAQ O2B n/a N2 START -DAQ N2 O2B C2 . -DAQ O2A N2 . . -DAQ C2 N2 C1 . -DAQ C3 C2 C4 . -DAQ H3 C3 . . -DAQ C4 C3 C5 . -DAQ N4 C4 O4A . -DAQ O4B N4 . . -DAQ O4A N4 . . -DAQ C5 C4 C6 . -DAQ H5 C5 . . -DAQ C6 C5 H6 . -DAQ H6 C6 . . -DAQ C1 C2 NA3 . -DAQ NA3 C1 CA3 . -DAQ HNA1 NA3 . . -DAQ CA3 NA3 CA2 . -DAQ HA31 CA3 . . -DAQ HA32 CA3 . . -DAQ CA2 CA3 CA1 . -DAQ HA21 CA2 . . -DAQ HA22 CA2 . . -DAQ CA1 CA2 OE2 . -DAQ HA11 CA1 . . -DAQ HA12 CA1 . . -DAQ OE2 CA1 PA . -DAQ PA OE2 OA3 . -DAQ OA1 PA . . -DAQ OA2 PA . . -DAQ OA3 PA PB . -DAQ PB OA3 OB3 . -DAQ OB1 PB . . -DAQ OB2 PB . . -DAQ OB3 PB BE . -DAQ BE OB3 F3 . -DAQ F1 BE . . -DAQ F2 BE . . -DAQ F3 BE . END -DAQ C1 C6 . ADD +DAQ O2B n/a N2 START +DAQ N2 O2B C2 . +DAQ O2A N2 . . +DAQ C2 N2 C1 . +DAQ C3 C2 C4 . +DAQ H3 C3 . . +DAQ C4 C3 C5 . +DAQ N4 C4 O4A . +DAQ O4B N4 . . +DAQ O4A N4 . . +DAQ C5 C4 C6 . +DAQ H5 C5 . . +DAQ C6 C5 H6 . +DAQ H6 C6 . . +DAQ C1 C2 NA3 . +DAQ NA3 C1 CA3 . +DAQ HNA1 NA3 . . +DAQ CA3 NA3 CA2 . +DAQ HA31 CA3 . . +DAQ HA32 CA3 . . +DAQ CA2 CA3 CA1 . +DAQ HA21 CA2 . . +DAQ HA22 CA2 . . +DAQ CA1 CA2 OE2 . +DAQ HA11 CA1 . . +DAQ HA12 CA1 . . +DAQ OE2 CA1 PA . +DAQ PA OE2 OA3 . +DAQ OA1 PA . . +DAQ OA2 PA . . +DAQ OA3 PA PB . +DAQ PB OA3 OB3 . +DAQ OB1 PB . . +DAQ OB2 PB . . +DAQ OB3 PB BE . +DAQ BE OB3 F3 . +DAQ F1 BE . . +DAQ F2 BE . . +DAQ F3 BE . END +DAQ C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DAQ F1 F +DAQ F2 F +DAQ F3 F +DAQ PB P(OP)(O)3 +DAQ OB1 O(PO3) +DAQ OB2 O(PO3) +DAQ OB3 O(PO3) +DAQ OA3 O(PO3)2 +DAQ PA P(OC)(OP)(O)2 +DAQ OA1 O(PO3) +DAQ OA2 O(PO3) +DAQ OE2 O(CCHH)(PO3) +DAQ NA3 N(C[6a]C[6a]2)(CCHH)(H) +DAQ CA2 C(CHHN)(CHHO)(H)2 +DAQ CA1 C(CCHH)(OP)(H)2 +DAQ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,2|H<1>} +DAQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|N<3>} +DAQ C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +DAQ C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|N<3>} +DAQ C3 C[6a](C[6a]C[6a]N)2(H){1|C<3>,1|H<1>,1|N<3>} +DAQ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NOO){1|C<3>,1|H<1>,1|N<3>} +DAQ N4 N(C[6a]C[6a]2)(O)2 +DAQ O4A O(NC[6a]O) +DAQ O4B O(NC[6a]O) +DAQ N2 N(C[6a]C[6a]2)(O)2 +DAQ O2A O(NC[6a]O) +DAQ O2B O(NC[6a]O) +DAQ CA3 C(NC[6a]H)(CCHH)(H)2 +DAQ HNA1 H(NC[6a]C) +DAQ HA21 H(CCCH) +DAQ HA22 H(CCCH) +DAQ HA11 H(CCHO) +DAQ HA12 H(CCHO) +DAQ H6 H(C[6a]C[6a]2) +DAQ H5 H(C[6a]C[6a]2) +DAQ H3 H(C[6a]C[6a]2) +DAQ HA31 H(CCHN) +DAQ HA32 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAQ F1 BE single 1.765 0.020 1.765 0.020 -DAQ F2 BE single 1.765 0.020 1.765 0.020 -DAQ F3 BE single 1.765 0.020 1.765 0.020 -DAQ BE OB3 single 1.750 0.020 1.750 0.020 -DAQ OB1 PB deloc 1.510 0.020 1.510 0.020 -DAQ OB2 PB deloc 1.510 0.020 1.510 0.020 -DAQ OB3 PB single 1.610 0.020 1.610 0.020 -DAQ PB OA3 single 1.610 0.020 1.610 0.020 -DAQ OA3 PA single 1.610 0.020 1.610 0.020 -DAQ OA1 PA deloc 1.510 0.020 1.510 0.020 -DAQ OA2 PA deloc 1.510 0.020 1.510 0.020 -DAQ PA OE2 single 1.610 0.020 1.610 0.020 -DAQ OE2 CA1 single 1.426 0.020 1.426 0.020 -DAQ NA3 C1 single 1.350 0.020 1.350 0.020 -DAQ CA3 NA3 single 1.450 0.020 1.450 0.020 -DAQ HNA1 NA3 single 1.016 0.010 0.899 0.007 -DAQ CA1 CA2 single 1.524 0.020 1.524 0.020 -DAQ CA2 CA3 single 1.524 0.020 1.524 0.020 -DAQ HA21 CA2 single 1.089 0.010 0.989 0.005 -DAQ HA22 CA2 single 1.089 0.010 0.989 0.005 -DAQ HA11 CA1 single 1.089 0.010 0.989 0.005 -DAQ HA12 CA1 single 1.089 0.010 0.989 0.005 -DAQ C1 C6 double 1.390 0.020 1.390 0.020 -DAQ C1 C2 single 1.487 0.020 1.487 0.020 -DAQ C6 C5 single 1.390 0.020 1.390 0.020 -DAQ H6 C6 single 1.082 0.013 0.975 0.010 -DAQ C5 C4 double 1.390 0.020 1.390 0.020 -DAQ H5 C5 single 1.082 0.013 0.975 0.010 -DAQ C4 C3 single 1.390 0.020 1.390 0.020 -DAQ N4 C4 single 1.400 0.020 1.400 0.020 -DAQ C3 C2 double 1.390 0.020 1.390 0.020 -DAQ H3 C3 single 1.082 0.013 0.975 0.010 -DAQ C2 N2 single 1.400 0.020 1.400 0.020 -DAQ O4A N4 double 1.220 0.020 1.220 0.020 -DAQ O4B N4 single 1.400 0.020 1.400 0.020 -DAQ O2A N2 double 1.220 0.020 1.220 0.020 -DAQ N2 O2B single 1.400 0.020 1.400 0.020 -DAQ HA31 CA3 single 1.089 0.010 0.989 0.005 -DAQ HA32 CA3 single 1.089 0.010 0.989 0.005 +DAQ BE F1 SING n 1.55 0.03 1.55 0.03 +DAQ BE F2 SING n 1.55 0.03 1.55 0.03 +DAQ BE F3 SING n 1.55 0.03 1.55 0.03 +DAQ BE OB3 SING n 1.63 0.03 1.63 0.03 +DAQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +DAQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +DAQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +DAQ PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +DAQ OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +DAQ PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +DAQ PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +DAQ PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +DAQ OE2 CA1 SINGLE n 1.379 0.0200 1.379 0.0200 +DAQ NA3 C1 SINGLE n 1.345 0.0131 1.345 0.0131 +DAQ NA3 CA3 SINGLE n 1.455 0.0100 1.455 0.0100 +DAQ CA2 CA1 SINGLE n 1.511 0.0142 1.511 0.0142 +DAQ CA2 CA3 SINGLE n 1.515 0.0100 1.515 0.0100 +DAQ C1 C6 DOUBLE y 1.412 0.0149 1.412 0.0149 +DAQ C1 C2 SINGLE y 1.430 0.0100 1.430 0.0100 +DAQ C6 C5 SINGLE y 1.377 0.0128 1.377 0.0128 +DAQ C5 C4 DOUBLE y 1.391 0.0103 1.391 0.0103 +DAQ C4 C3 SINGLE y 1.370 0.0106 1.370 0.0106 +DAQ C4 N4 SINGLE n 1.464 0.0113 1.464 0.0113 +DAQ C3 C2 DOUBLE y 1.386 0.0100 1.386 0.0100 +DAQ C2 N2 SINGLE n 1.447 0.0103 1.447 0.0103 +DAQ N4 O4A DOUBLE n 1.222 0.0124 1.222 0.0124 +DAQ N4 O4B SINGLE n 1.222 0.0124 1.222 0.0124 +DAQ N2 O2A DOUBLE n 1.222 0.0124 1.222 0.0124 +DAQ N2 O2B SINGLE n 1.222 0.0124 1.222 0.0124 +DAQ NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +DAQ CA2 HA21 SINGLE n 1.092 0.0100 0.982 0.0161 +DAQ CA2 HA22 SINGLE n 1.092 0.0100 0.982 0.0161 +DAQ CA1 HA11 SINGLE n 1.092 0.0100 0.983 0.0114 +DAQ CA1 HA12 SINGLE n 1.092 0.0100 0.983 0.0114 +DAQ C6 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +DAQ C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +DAQ C3 H3 SINGLE n 1.085 0.0150 0.937 0.0184 +DAQ CA3 HA31 SINGLE n 1.092 0.0100 0.984 0.0102 +DAQ CA3 HA32 SINGLE n 1.092 0.0100 0.984 0.0102 loop_ _chem_comp_angle.comp_id @@ -162,72 +208,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DAQ O2B N2 O2A 120.000 3.000 -DAQ O2B N2 C2 120.000 3.000 -DAQ O2A N2 C2 120.000 3.000 -DAQ N2 C2 C3 120.000 3.000 -DAQ N2 C2 C1 120.000 3.000 -DAQ C3 C2 C1 120.000 3.000 -DAQ C2 C3 H3 120.000 3.000 -DAQ C2 C3 C4 120.000 3.000 -DAQ H3 C3 C4 120.000 3.000 -DAQ C3 C4 N4 120.000 3.000 -DAQ C3 C4 C5 120.000 3.000 -DAQ N4 C4 C5 120.000 3.000 -DAQ C4 N4 O4B 120.000 3.000 -DAQ C4 N4 O4A 120.000 3.000 -DAQ O4B N4 O4A 120.000 3.000 -DAQ C4 C5 H5 120.000 3.000 -DAQ C4 C5 C6 120.000 3.000 -DAQ H5 C5 C6 120.000 3.000 -DAQ C5 C6 H6 120.000 3.000 -DAQ C5 C6 C1 120.000 3.000 -DAQ H6 C6 C1 120.000 3.000 -DAQ C2 C1 NA3 120.000 3.000 -DAQ C2 C1 C6 120.000 3.000 -DAQ NA3 C1 C6 120.000 3.000 -DAQ C1 NA3 HNA1 120.000 3.000 -DAQ C1 NA3 CA3 120.000 3.000 -DAQ HNA1 NA3 CA3 118.500 3.000 -DAQ NA3 CA3 HA31 109.470 3.000 -DAQ NA3 CA3 HA32 109.470 3.000 -DAQ NA3 CA3 CA2 112.000 3.000 -DAQ HA31 CA3 HA32 107.900 3.000 -DAQ HA31 CA3 CA2 109.470 3.000 -DAQ HA32 CA3 CA2 109.470 3.000 -DAQ CA3 CA2 HA21 109.470 3.000 -DAQ CA3 CA2 HA22 109.470 3.000 -DAQ CA3 CA2 CA1 111.000 3.000 -DAQ HA21 CA2 HA22 107.900 3.000 -DAQ HA21 CA2 CA1 109.470 3.000 -DAQ HA22 CA2 CA1 109.470 3.000 -DAQ CA2 CA1 HA11 109.470 3.000 -DAQ CA2 CA1 HA12 109.470 3.000 -DAQ CA2 CA1 OE2 109.470 3.000 -DAQ HA11 CA1 HA12 107.900 3.000 -DAQ HA11 CA1 OE2 109.470 3.000 -DAQ HA12 CA1 OE2 109.470 3.000 -DAQ CA1 OE2 PA 120.500 3.000 -DAQ OE2 PA OA1 108.200 3.000 -DAQ OE2 PA OA2 108.200 3.000 -DAQ OE2 PA OA3 102.600 3.000 -DAQ OA1 PA OA2 119.900 3.000 -DAQ OA1 PA OA3 108.200 3.000 -DAQ OA2 PA OA3 108.200 3.000 -DAQ PA OA3 PB 120.500 3.000 -DAQ OA3 PB OB1 108.200 3.000 -DAQ OA3 PB OB2 108.200 3.000 -DAQ OA3 PB OB3 102.600 3.000 -DAQ OB1 PB OB2 119.900 3.000 -DAQ OB1 PB OB3 108.200 3.000 -DAQ OB2 PB OB3 108.200 3.000 -DAQ PB OB3 BE 120.000 3.000 -DAQ OB3 BE F1 120.000 3.000 -DAQ OB3 BE F2 120.000 3.000 -DAQ OB3 BE F3 120.000 3.000 -DAQ F1 BE F2 120.000 3.000 -DAQ F1 BE F3 120.000 3.000 -DAQ F2 BE F3 120.000 3.000 +DAQ BE OB3 PB 109.47 5.0 +DAQ OB1 PB OB2 112.609 3.00 +DAQ OB1 PB OB3 112.609 3.00 +DAQ OB1 PB OA3 106.004 3.00 +DAQ OB2 PB OB3 112.609 3.00 +DAQ OB2 PB OA3 106.004 3.00 +DAQ OB3 PB OA3 106.004 3.00 +DAQ PB OA3 PA 132.613 3.00 +DAQ OA3 PA OA1 109.053 3.00 +DAQ OA3 PA OA2 109.053 3.00 +DAQ OA3 PA OE2 100.260 3.00 +DAQ OA1 PA OA2 118.805 3.00 +DAQ OA1 PA OE2 108.662 3.00 +DAQ OA2 PA OE2 108.662 3.00 +DAQ PA OE2 CA1 119.008 2.40 +DAQ C1 NA3 CA3 124.552 1.50 +DAQ C1 NA3 HNA1 116.685 3.00 +DAQ CA3 NA3 HNA1 118.763 3.00 +DAQ CA1 CA2 CA3 113.037 1.50 +DAQ CA1 CA2 HA21 108.781 1.80 +DAQ CA1 CA2 HA22 108.781 1.80 +DAQ CA3 CA2 HA21 108.459 1.50 +DAQ CA3 CA2 HA22 108.459 1.50 +DAQ HA21 CA2 HA22 107.742 1.50 +DAQ OE2 CA1 CA2 110.893 3.00 +DAQ OE2 CA1 HA11 109.706 1.50 +DAQ OE2 CA1 HA12 109.706 1.50 +DAQ CA2 CA1 HA11 109.681 1.50 +DAQ CA2 CA1 HA12 109.681 1.50 +DAQ HA11 CA1 HA12 108.138 1.50 +DAQ NA3 C1 C6 120.309 1.50 +DAQ NA3 C1 C2 123.537 1.50 +DAQ C6 C1 C2 116.155 1.50 +DAQ C1 C6 C5 120.500 1.50 +DAQ C1 C6 H6 119.561 1.50 +DAQ C5 C6 H6 119.936 1.50 +DAQ C6 C5 C4 119.684 1.50 +DAQ C6 C5 H5 119.791 1.50 +DAQ C4 C5 H5 120.525 1.50 +DAQ C5 C4 C3 122.747 1.50 +DAQ C5 C4 N4 118.869 1.50 +DAQ C3 C4 N4 118.384 1.50 +DAQ C4 C3 C2 119.480 1.50 +DAQ C4 C3 H3 120.887 1.70 +DAQ C2 C3 H3 119.633 1.50 +DAQ C1 C2 C3 121.438 1.50 +DAQ C1 C2 N2 122.245 1.50 +DAQ C3 C2 N2 116.317 1.50 +DAQ C4 N4 O4A 118.248 1.50 +DAQ C4 N4 O4B 118.248 1.50 +DAQ O4A N4 O4B 123.504 1.50 +DAQ C2 N2 O2A 118.450 1.50 +DAQ C2 N2 O2B 118.450 1.50 +DAQ O2A N2 O2B 123.101 1.50 +DAQ NA3 CA3 CA2 109.562 1.50 +DAQ NA3 CA3 HA31 109.248 1.50 +DAQ NA3 CA3 HA32 109.248 1.50 +DAQ CA2 CA3 HA31 110.281 1.50 +DAQ CA2 CA3 HA32 110.281 1.50 +DAQ HA31 CA3 HA32 107.923 1.50 +DAQ F1 BE F2 109.471 5.0 +DAQ F1 BE F3 109.471 5.0 +DAQ F1 BE OB3 109.471 5.0 +DAQ F2 BE F3 109.471 5.0 +DAQ F2 BE OB3 109.471 5.0 +DAQ F3 BE OB3 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -239,52 +285,98 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAQ var_1 O2B N2 C2 C1 178.263 20.000 1 -DAQ CONST_1 N2 C2 C3 C4 180.000 0.000 0 -DAQ CONST_2 C2 C3 C4 C5 0.000 0.000 0 -DAQ var_2 C3 C4 N4 O4A -177.883 20.000 1 -DAQ CONST_3 C3 C4 C5 C6 0.000 0.000 0 -DAQ CONST_4 C4 C5 C6 C1 0.000 0.000 0 -DAQ CONST_5 N2 C2 C1 NA3 0.000 0.000 0 -DAQ CONST_6 C2 C1 C6 C5 0.000 0.000 0 -DAQ var_3 C2 C1 NA3 CA3 178.609 20.000 1 -DAQ var_4 C1 NA3 CA3 CA2 -151.550 20.000 3 -DAQ var_5 NA3 CA3 CA2 CA1 -118.065 20.000 3 -DAQ var_6 CA3 CA2 CA1 OE2 86.486 20.000 3 -DAQ var_7 CA2 CA1 OE2 PA 166.508 20.000 1 -DAQ var_8 CA1 OE2 PA OA3 -71.114 20.000 1 -DAQ var_9 OE2 PA OA3 PB 178.925 20.000 1 -DAQ var_10 PA OA3 PB OB3 -108.049 20.000 1 -DAQ var_11 OA3 PB OB3 BE 152.176 20.000 1 -DAQ var_12 PB OB3 BE F3 -48.124 20.000 1 +DAQ sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 +DAQ sp2_sp2_21 C6 C1 NA3 CA3 180.000 5.0 2 +DAQ sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 +DAQ sp2_sp3_2 C1 NA3 CA3 CA2 120.000 20.0 6 +DAQ sp3_sp3_13 OE2 CA1 CA2 CA3 180.000 10.0 3 +DAQ sp3_sp3_22 CA1 CA2 CA3 NA3 180.000 10.0 3 +DAQ const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 +DAQ const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 +DAQ const_25 C6 C1 C2 C3 0.000 0.0 1 +DAQ const_28 NA3 C1 C2 N2 0.000 0.0 1 +DAQ const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 +DAQ const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 +DAQ const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +DAQ const_12 N4 C4 C5 H5 0.000 0.0 1 +DAQ const_13 C2 C3 C4 C5 0.000 0.0 1 +DAQ const_16 H3 C3 C4 N4 0.000 0.0 1 +DAQ sp2_sp2_29 C5 C4 N4 O4A 180.000 5.0 2 +DAQ sp2_sp2_32 C3 C4 N4 O4B 180.000 5.0 2 +DAQ const_17 C1 C2 C3 C4 0.000 0.0 1 +DAQ const_20 N2 C2 C3 H3 0.000 0.0 1 +DAQ sp2_sp2_33 C1 C2 N2 O2A 180.000 5.0 2 +DAQ sp2_sp2_36 C3 C2 N2 O2B 180.000 5.0 2 +DAQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +DAQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +DAQ sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +DAQ chir_1 PA OA3 OE2 OA1 both +DAQ chir_2 PB OA3 OB2 OB3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DAQ plan-1 NA3 0.020 -DAQ plan-1 C1 0.020 -DAQ plan-1 CA3 0.020 -DAQ plan-1 HNA1 0.020 -DAQ plan-2 C1 0.020 -DAQ plan-2 NA3 0.020 -DAQ plan-2 C6 0.020 -DAQ plan-2 C2 0.020 -DAQ plan-2 C5 0.020 -DAQ plan-2 C4 0.020 -DAQ plan-2 C3 0.020 -DAQ plan-2 H6 0.020 -DAQ plan-2 H5 0.020 -DAQ plan-2 N4 0.020 -DAQ plan-2 H3 0.020 -DAQ plan-2 N2 0.020 +DAQ plan-1 C1 0.020 +DAQ plan-1 C2 0.020 +DAQ plan-1 C3 0.020 +DAQ plan-1 C4 0.020 +DAQ plan-1 C5 0.020 +DAQ plan-1 C6 0.020 +DAQ plan-1 H3 0.020 +DAQ plan-1 H5 0.020 +DAQ plan-1 H6 0.020 +DAQ plan-1 N2 0.020 +DAQ plan-1 N4 0.020 +DAQ plan-1 NA3 0.020 +DAQ plan-2 C1 0.020 +DAQ plan-2 CA3 0.020 DAQ plan-2 HNA1 0.020 -DAQ plan-3 N4 0.020 -DAQ plan-3 C4 0.020 -DAQ plan-3 O4A 0.020 -DAQ plan-3 O4B 0.020 -DAQ plan-4 N2 0.020 -DAQ plan-4 C2 0.020 -DAQ plan-4 O2A 0.020 -DAQ plan-4 O2B 0.020 +DAQ plan-2 NA3 0.020 +DAQ plan-3 C4 0.020 +DAQ plan-3 N4 0.020 +DAQ plan-3 O4A 0.020 +DAQ plan-3 O4B 0.020 +DAQ plan-4 C2 0.020 +DAQ plan-4 N2 0.020 +DAQ plan-4 O2A 0.020 +DAQ plan-4 O2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DAQ ring-1 C1 YES +DAQ ring-1 C6 YES +DAQ ring-1 C5 YES +DAQ ring-1 C4 YES +DAQ ring-1 C3 YES +DAQ ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DAQ acedrg 290 "dictionary generator" +DAQ acedrg_database 12 "data source" +DAQ rdkit 2019.09.1 "Chemoinformatics tool" +DAQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DAQ servalcat 0.4.62 'optimization tool' diff --git a/d/DAZ.cif b/d/DAZ.cif index 92fe475266..5c84293432 100644 --- a/d/DAZ.cif +++ b/d/DAZ.cif @@ -7,25 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DAZ DAZ 'diaminozinc ' NON-POLYMER 7 3 . +DAZ DAZ diaminozinc NON-POLYMER 6 2 . data_comp_DAZ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAZ N2 N NH2 0.000 0.000 0.000 0.000 -DAZ H21 H H 0.000 0.341 -0.949 -0.008 -DAZ H22 H H 0.000 0.356 0.520 -0.788 -DAZ ZN ZN ZN 0.000 -1.789 0.038 0.036 -DAZ N1 N NH2 0.000 -3.579 0.076 0.072 -DAZ H12 H H 0.000 -3.967 -0.443 -0.701 -DAZ H11 H H 0.000 -3.920 1.024 0.080 +DAZ ZN ZN ZN ZN 2.00 33.657 -26.632 -7.795 +DAZ N1 N1 N N -1 34.875 -25.054 -7.953 +DAZ N2 N2 N N -1 33.950 -27.523 -6.029 +DAZ H11 H11 H H 0 34.458 -24.399 -8.393 +DAZ H12 H12 H H 0 35.602 -25.284 -8.416 +DAZ H21 H21 H H 0 33.260 -28.060 -5.849 +DAZ H22 H22 H H 0 34.690 -28.019 -6.065 loop_ _chem_comp_tree.comp_id @@ -33,29 +35,41 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DAZ N2 n/a ZN START -DAZ H21 N2 . . -DAZ H22 N2 . . -DAZ ZN N2 N1 . -DAZ N1 ZN H11 . -DAZ H12 N1 . . -DAZ H11 N1 . END +DAZ N2 n/a ZN START +DAZ H21 N2 . . +DAZ H22 N2 . . +DAZ ZN N2 N1 . +DAZ N1 ZN H11 . +DAZ H12 N1 . . +DAZ H11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DAZ N1 N(H)2 +DAZ N2 N(H)2 +DAZ H11 H(NH) +DAZ H12 H(NH) +DAZ H21 H(NH) +DAZ H22 H(NH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAZ N1 ZN single 2.150 0.020 2.150 0.020 -DAZ ZN N2 single 2.150 0.020 2.150 0.020 -DAZ H11 N1 single 1.036 0.016 0.914 0.007 -DAZ H12 N1 single 1.036 0.016 0.914 0.007 -DAZ H21 N2 single 1.036 0.016 0.914 0.007 -DAZ H22 N2 single 1.036 0.016 0.914 0.007 +DAZ ZN N1 SING n 2.0 0.04 2.0 0.04 +DAZ ZN N2 SING n 2.0 0.04 2.0 0.04 +DAZ N1 H11 SINGLE n 1.013 0.0120 0.892 0.0200 +DAZ N1 H12 SINGLE n 1.013 0.0120 0.892 0.0200 +DAZ N2 H21 SINGLE n 1.013 0.0120 0.892 0.0200 +DAZ N2 H22 SINGLE n 1.013 0.0120 0.892 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,47 +78,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DAZ H21 N2 H22 120.000 3.000 -DAZ H21 N2 ZN 120.000 3.000 -DAZ H22 N2 ZN 120.000 3.000 -DAZ N2 ZN N1 180.000 3.000 -DAZ ZN N1 H12 120.000 3.000 -DAZ ZN N1 H11 120.000 3.000 -DAZ H12 N1 H11 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -DAZ var_1 H21 N2 ZN N1 180.000 20.000 1 -DAZ var_2 H12 N1 ZN N2 180.000 20.000 1 +DAZ ZN N1 H11 109.47 5.0 +DAZ ZN N1 H12 109.47 5.0 +DAZ ZN N2 H21 109.47 5.0 +DAZ ZN N2 H22 109.47 5.0 +DAZ H11 N1 H12 108.363 3.00 +DAZ H21 N2 H22 108.363 3.00 +DAZ N2 ZN N1 109.396 3.747 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DAZ chir_01 ZN N2 N1 . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DAZ acedrg 290 "dictionary generator" +DAZ acedrg_database 12 "data source" +DAZ rdkit 2019.09.1 "Chemoinformatics tool" +DAZ servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -DAZ plan-1 N1 0.020 -DAZ plan-1 ZN 0.020 -DAZ plan-1 H11 0.020 -DAZ plan-1 H12 0.020 -DAZ plan-2 N2 0.020 -DAZ plan-2 ZN 0.020 -DAZ plan-2 H21 0.020 -DAZ plan-2 H22 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DAZ servalcat 0.4.62 'optimization tool' diff --git a/d/DEF.cif b/d/DEF.cif new file mode 100644 index 0000000000..26efe60187 --- /dev/null +++ b/d/DEF.cif @@ -0,0 +1,652 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +DEF DEF "DEFEROXAMINE MESYLATE FE(III) COMPLEX" NON-POLYMER 94 45 . + +data_comp_DEF + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DEF FE FE FE FE 3.00 -24.944 19.243 -4.941 +DEF O11 O11 O OC -1 -23.956 18.144 -3.468 +DEF O12 O12 O O 0 -24.048 17.797 -6.050 +DEF O21 O21 O OC -1 -26.516 18.073 -5.316 +DEF O22 O22 O O 0 -26.500 20.351 -4.092 +DEF O31 O31 O OC -1 -23.732 20.733 -4.291 +DEF O32 O32 O O 0 -24.694 20.313 -6.682 +DEF N11 N11 N NH0 0 -23.192 17.270 -4.080 +DEF C11 C11 C C 0 -23.360 17.033 -5.404 +DEF C12 C12 C CH2 0 -22.687 15.843 -6.065 +DEF C13 C13 C CH2 0 -23.164 15.502 -7.460 +DEF C14 C14 C C 0 -24.563 14.924 -7.520 +DEF O13 O13 O O 0 -24.735 13.701 -7.415 +DEF N12 N12 N NH1 0 -25.590 15.775 -7.703 +DEF C15 C15 C CH2 0 -27.005 15.430 -7.848 +DEF C16 C16 C CH2 0 -27.799 16.383 -8.772 +DEF C18 C18 C CH2 0 -28.841 18.298 -7.315 +DEF C17 C17 C CH2 0 -29.046 17.065 -8.202 +DEF C19 C19 C CH2 0 -28.693 18.014 -5.805 +DEF N21 N21 N NH0 0 -27.607 18.779 -5.183 +DEF C21 C21 C C 0 -27.562 19.977 -4.551 +DEF C22 C22 C CH2 0 -28.791 20.853 -4.394 +DEF C23 C23 C CH2 0 -28.824 22.031 -5.346 +DEF C24 C24 C C 0 -28.294 23.317 -4.746 +DEF O23 O23 O O 0 -29.071 24.213 -4.386 +DEF N22 N22 N NH1 0 -26.961 23.434 -4.615 +DEF C25 C25 C CH2 0 -26.234 24.551 -4.016 +DEF C26 C26 C CH2 0 -24.764 24.229 -3.701 +DEF C27 C27 C CH2 0 -23.834 24.188 -4.915 +DEF C28 C28 C CH2 0 -22.407 23.682 -4.678 +DEF C29 C29 C CH2 0 -22.122 22.167 -4.885 +DEF N31 N31 N NH0 0 -23.209 21.290 -5.339 +DEF C31 C31 C C 0 -23.693 20.993 -6.570 +DEF C32 C32 C CH2 0 -23.017 21.475 -7.841 +DEF C39 C39 C CH2 0 -22.221 16.716 -3.129 +DEF C33 C33 C CH3 0 -21.832 20.631 -8.257 +DEF C40 C40 C CH2 0 -20.832 17.375 -3.300 +DEF C41 C41 C CH2 0 -19.633 16.568 -2.787 +DEF C42 C42 C CH2 0 -18.460 16.383 -3.758 +DEF C43 C43 C CH2 0 -17.084 16.095 -3.169 +DEF N44 N44 N N31 0 -16.380 14.948 -3.781 +DEF O45 O45 O O2 0 -14.964 15.108 -3.537 +DEF S46 S46 S S3 0 -14.258 13.757 -3.183 +DEF O47 O47 O O 0 -14.566 12.814 -4.196 +DEF O48 O48 O O 0 -14.632 13.434 -1.855 +DEF C49 C49 C CH3 0 -12.522 14.218 -3.258 +DEF H121 H121 H H 0 -22.822 15.055 -5.502 +DEF H122 H122 H H 0 -21.725 16.012 -6.103 +DEF H131 H131 H H 0 -22.545 14.851 -7.847 +DEF H132 H132 H H 0 -23.126 16.306 -8.016 +DEF H12N H12N H H 0 -25.398 16.632 -7.728 +DEF H151 H151 H H 0 -27.413 15.409 -6.958 +DEF H152 H152 H H 0 -27.075 14.528 -8.221 +DEF H161 H161 H H 0 -28.080 15.873 -9.563 +DEF H162 H162 H H 0 -27.191 17.081 -9.102 +DEF H181 H181 H H 0 -29.610 18.896 -7.439 +DEF H182 H182 H H 0 -28.044 18.786 -7.621 +DEF H171 H171 H H 0 -29.563 16.396 -7.699 +DEF H172 H172 H H 0 -29.612 17.333 -8.959 +DEF H191 H191 H H 0 -28.528 17.070 -5.675 +DEF H192 H192 H H 0 -29.527 18.220 -5.372 +DEF H221 H221 H H 0 -28.814 21.192 -3.477 +DEF H222 H222 H H 0 -29.599 20.324 -4.524 +DEF H231 H231 H H 0 -29.748 22.176 -5.632 +DEF H232 H232 H H 0 -28.298 21.815 -6.143 +DEF H22N H22N H H 0 -26.478 22.766 -4.919 +DEF H251 H251 H H 0 -26.681 24.805 -3.183 +DEF H252 H252 H H 0 -26.281 25.320 -4.621 +DEF H261 H261 H H 0 -24.726 23.361 -3.243 +DEF H262 H262 H H 0 -24.424 24.904 -3.074 +DEF H271 H271 H H 0 -23.773 25.098 -5.276 +DEF H272 H272 H H 0 -24.256 23.645 -5.614 +DEF H281 H281 H H 0 -22.137 23.916 -3.762 +DEF H282 H282 H H 0 -21.812 24.182 -5.277 +DEF H291 H291 H H 0 -21.789 21.824 -4.045 +DEF H292 H292 H H 0 -21.395 22.097 -5.515 +DEF H321 H321 H H 0 -22.730 22.406 -7.728 +DEF H322 H322 H H 0 -23.673 21.463 -8.571 +DEF H391 H391 H H 0 -22.146 15.762 -3.257 +DEF H392 H392 H H 0 -22.526 16.869 -2.224 +DEF H331 H331 H H 0 -21.436 21.001 -9.067 +DEF H332 H332 H H 0 -22.125 19.719 -8.429 +DEF H333 H333 H H 0 -21.167 20.628 -7.545 +DEF H401 H401 H H 0 -20.845 18.236 -2.828 +DEF H402 H402 H H 0 -20.708 17.575 -4.255 +DEF H411 H411 H H 0 -19.940 15.677 -2.510 +DEF H412 H412 H H 0 -19.298 17.012 -1.976 +DEF H421 H421 H H 0 -18.383 17.191 -4.312 +DEF H422 H422 H H 0 -18.694 15.650 -4.368 +DEF H431 H431 H H 0 -17.172 15.926 -2.208 +DEF H432 H432 H H 0 -16.529 16.895 -3.277 +DEF H44N H44N H H 0 -16.476 14.903 -4.679 +DEF H491 H491 H H 0 -12.350 14.932 -2.624 +DEF H492 H492 H H 0 -12.307 14.522 -4.154 +DEF H493 H493 H H 0 -11.974 13.449 -3.037 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DEF O11 O(NCC) +DEF O12 O(CCN) +DEF O21 O(NCC) +DEF O22 O(CCN) +DEF O31 O(NCC) +DEF O32 O(CCN) +DEF N11 N(CCHH)(CCO)(O) +DEF C11 C(CCHH)(NCO)(O) +DEF C12 C(CCHH)(CNO)(H)2 +DEF C13 C(CCHH)(CNO)(H)2 +DEF C14 C(CCHH)(NCH)(O) +DEF O13 O(CCN) +DEF N12 N(CCHH)(CCO)(H) +DEF C15 C(CCHH)(NCH)(H)2 +DEF C16 C(CCHH)(CHHN)(H)2 +DEF C18 C(CCHH)(CHHN)(H)2 +DEF C17 C(CCHH)2(H)2 +DEF C19 C(CCHH)(NCO)(H)2 +DEF N21 N(CCHH)(CCO)(O) +DEF C21 C(CCHH)(NCO)(O) +DEF C22 C(CCHH)(CNO)(H)2 +DEF C23 C(CCHH)(CNO)(H)2 +DEF C24 C(CCHH)(NCH)(O) +DEF O23 O(CCN) +DEF N22 N(CCHH)(CCO)(H) +DEF C25 C(CCHH)(NCH)(H)2 +DEF C26 C(CCHH)(CHHN)(H)2 +DEF C27 C(CCHH)2(H)2 +DEF C28 C(CCHH)(CHHN)(H)2 +DEF C29 C(CCHH)(NCO)(H)2 +DEF N31 N(CCHH)(CCO)(O) +DEF C31 C(CCHH)(NCO)(O) +DEF C32 C(CH3)(CNO)(H)2 +DEF C39 C(CCHH)(NCO)(H)2 +DEF C33 C(CCHH)(H)3 +DEF C40 C(CCHH)(CHHN)(H)2 +DEF C41 C(CCHH)2(H)2 +DEF C42 C(CCHH)(CHHN)(H)2 +DEF C43 C(CCHH)(NHO)(H)2 +DEF N44 N(CCHH)(OS)(H) +DEF O45 O(SCOO)(NCH) +DEF S46 S(CH3)(ON)(O)2 +DEF O47 O(SCOO) +DEF O48 O(SCOO) +DEF C49 C(SO3)(H)3 +DEF H121 H(CCCH) +DEF H122 H(CCCH) +DEF H131 H(CCCH) +DEF H132 H(CCCH) +DEF H12N H(NCC) +DEF H151 H(CCHN) +DEF H152 H(CCHN) +DEF H161 H(CCCH) +DEF H162 H(CCCH) +DEF H181 H(CCCH) +DEF H182 H(CCCH) +DEF H171 H(CCCH) +DEF H172 H(CCCH) +DEF H191 H(CCHN) +DEF H192 H(CCHN) +DEF H221 H(CCCH) +DEF H222 H(CCCH) +DEF H231 H(CCCH) +DEF H232 H(CCCH) +DEF H22N H(NCC) +DEF H251 H(CCHN) +DEF H252 H(CCHN) +DEF H261 H(CCCH) +DEF H262 H(CCCH) +DEF H271 H(CCCH) +DEF H272 H(CCCH) +DEF H281 H(CCCH) +DEF H282 H(CCCH) +DEF H291 H(CCHN) +DEF H292 H(CCHN) +DEF H321 H(CCCH) +DEF H322 H(CCCH) +DEF H391 H(CCHN) +DEF H392 H(CCHN) +DEF H331 H(CCHH) +DEF H332 H(CCHH) +DEF H333 H(CCHH) +DEF H401 H(CCCH) +DEF H402 H(CCCH) +DEF H411 H(CCCH) +DEF H412 H(CCCH) +DEF H421 H(CCCH) +DEF H422 H(CCCH) +DEF H431 H(CCHN) +DEF H432 H(CCHN) +DEF H44N H(NCO) +DEF H491 H(CHHS) +DEF H492 H(CHHS) +DEF H493 H(CHHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DEF FE O11 SING n 2.04 0.08 2.04 0.08 +DEF FE O12 SING n 2.04 0.08 2.04 0.08 +DEF FE O21 SING n 2.04 0.08 2.04 0.08 +DEF FE O22 SING n 2.04 0.08 2.04 0.08 +DEF FE O31 SING n 2.04 0.08 2.04 0.08 +DEF FE O32 SING n 2.04 0.08 2.04 0.08 +DEF O11 N11 SINGLE n 1.298 0.0200 1.298 0.0200 +DEF O12 C11 DOUBLE n 1.213 0.0113 1.213 0.0113 +DEF O21 N21 SINGLE n 1.298 0.0200 1.298 0.0200 +DEF O22 C21 DOUBLE n 1.213 0.0113 1.213 0.0113 +DEF O31 N31 SINGLE n 1.298 0.0200 1.298 0.0200 +DEF O32 C31 DOUBLE n 1.213 0.0113 1.213 0.0113 +DEF N11 C11 SINGLE n 1.336 0.0134 1.336 0.0134 +DEF N11 C39 SINGLE n 1.455 0.0111 1.455 0.0111 +DEF C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +DEF C12 C13 SINGLE n 1.500 0.0200 1.500 0.0200 +DEF C13 C14 SINGLE n 1.511 0.0100 1.511 0.0100 +DEF C14 O13 DOUBLE n 1.234 0.0183 1.234 0.0183 +DEF C14 N12 SINGLE n 1.338 0.0100 1.338 0.0100 +DEF N12 C15 SINGLE n 1.456 0.0106 1.456 0.0106 +DEF C15 C16 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C16 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C18 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C19 N21 SINGLE n 1.455 0.0111 1.455 0.0111 +DEF N21 C21 SINGLE n 1.336 0.0134 1.336 0.0134 +DEF C21 C22 SINGLE n 1.508 0.0100 1.508 0.0100 +DEF C22 C23 SINGLE n 1.500 0.0200 1.500 0.0200 +DEF C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +DEF C24 O23 DOUBLE n 1.234 0.0183 1.234 0.0183 +DEF C24 N22 SINGLE n 1.338 0.0100 1.338 0.0100 +DEF N22 C25 SINGLE n 1.456 0.0106 1.456 0.0106 +DEF C25 C26 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C26 C27 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C27 C28 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C28 C29 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C29 N31 SINGLE n 1.455 0.0111 1.455 0.0111 +DEF N31 C31 SINGLE n 1.336 0.0134 1.336 0.0134 +DEF C31 C32 SINGLE n 1.504 0.0154 1.504 0.0154 +DEF C32 C33 SINGLE n 1.508 0.0200 1.508 0.0200 +DEF C39 C40 SINGLE n 1.521 0.0200 1.521 0.0200 +DEF C40 C41 SINGLE n 1.525 0.0102 1.525 0.0102 +DEF C41 C42 SINGLE n 1.524 0.0122 1.524 0.0122 +DEF C42 C43 SINGLE n 1.518 0.0100 1.518 0.0100 +DEF C43 N44 SINGLE n 1.467 0.0180 1.467 0.0180 +DEF N44 O45 SINGLE n 1.443 0.0153 1.443 0.0153 +DEF O45 S46 SINGLE n 1.561 0.0200 1.561 0.0200 +DEF S46 O47 DOUBLE n 1.417 0.0100 1.417 0.0100 +DEF S46 O48 DOUBLE n 1.417 0.0100 1.417 0.0100 +DEF S46 C49 SINGLE n 1.797 0.0200 1.797 0.0200 +DEF C12 H121 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C12 H122 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C13 H131 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C13 H132 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF N12 H12N SINGLE n 1.013 0.0120 0.874 0.0200 +DEF C15 H151 SINGLE n 1.092 0.0100 0.979 0.0175 +DEF C15 H152 SINGLE n 1.092 0.0100 0.979 0.0175 +DEF C16 H161 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C16 H162 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C18 H181 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C18 H182 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C17 H171 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C17 H172 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C19 H191 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C19 H192 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C22 H221 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C22 H222 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C23 H231 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF C23 H232 SINGLE n 1.092 0.0100 0.978 0.0151 +DEF N22 H22N SINGLE n 1.013 0.0120 0.874 0.0200 +DEF C25 H251 SINGLE n 1.092 0.0100 0.979 0.0175 +DEF C25 H252 SINGLE n 1.092 0.0100 0.979 0.0175 +DEF C26 H261 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C26 H262 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C27 H271 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C27 H272 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C28 H281 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C28 H282 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C29 H291 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C29 H292 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C32 H321 SINGLE n 1.092 0.0100 0.981 0.0200 +DEF C32 H322 SINGLE n 1.092 0.0100 0.981 0.0200 +DEF C39 H391 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C39 H392 SINGLE n 1.092 0.0100 0.965 0.0200 +DEF C33 H331 SINGLE n 1.092 0.0100 0.974 0.0137 +DEF C33 H332 SINGLE n 1.092 0.0100 0.974 0.0137 +DEF C33 H333 SINGLE n 1.092 0.0100 0.974 0.0137 +DEF C40 H401 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C40 H402 SINGLE n 1.092 0.0100 0.982 0.0161 +DEF C41 H411 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C41 H412 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C42 H421 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C42 H422 SINGLE n 1.092 0.0100 0.982 0.0163 +DEF C43 H431 SINGLE n 1.092 0.0100 0.979 0.0178 +DEF C43 H432 SINGLE n 1.092 0.0100 0.979 0.0178 +DEF N44 H44N SINGLE n 1.018 0.0520 0.902 0.0200 +DEF C49 H491 SINGLE n 1.092 0.0100 0.970 0.0200 +DEF C49 H492 SINGLE n 1.092 0.0100 0.970 0.0200 +DEF C49 H493 SINGLE n 1.092 0.0100 0.970 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +DEF FE O11 N11 109.47 5.0 +DEF FE O12 C11 109.47 5.0 +DEF FE O21 N21 109.47 5.0 +DEF FE O22 C21 109.47 5.0 +DEF FE O31 N31 109.47 5.0 +DEF FE O32 C31 109.47 5.0 +DEF O11 N11 C11 122.663 1.50 +DEF O11 N11 C39 114.858 2.93 +DEF C11 N11 C39 122.479 3.00 +DEF O12 C11 N11 122.427 1.73 +DEF O12 C11 C12 122.052 1.50 +DEF N11 C11 C12 115.521 2.25 +DEF C11 C12 C13 112.367 2.10 +DEF C11 C12 H121 109.087 1.50 +DEF C11 C12 H122 109.087 1.50 +DEF C13 C12 H121 108.920 1.50 +DEF C13 C12 H122 108.920 1.50 +DEF H121 C12 H122 107.827 1.56 +DEF C12 C13 C14 113.572 2.35 +DEF C12 C13 H131 108.920 1.50 +DEF C12 C13 H132 108.920 1.50 +DEF C14 C13 H131 108.933 1.50 +DEF C14 C13 H132 108.933 1.50 +DEF H131 C13 H132 107.827 1.56 +DEF C13 C14 O13 121.605 1.50 +DEF C13 C14 N12 116.724 2.00 +DEF O13 C14 N12 121.672 1.50 +DEF C14 N12 C15 124.354 3.00 +DEF C14 N12 H12N 117.506 3.00 +DEF C15 N12 H12N 118.140 3.00 +DEF N12 C15 C16 112.594 1.78 +DEF N12 C15 H151 108.989 1.50 +DEF N12 C15 H152 108.989 1.50 +DEF C16 C15 H151 109.172 2.35 +DEF C16 C15 H152 109.172 2.35 +DEF H151 C15 H152 107.932 1.94 +DEF C15 C16 C17 113.186 3.00 +DEF C15 C16 H161 108.991 1.50 +DEF C15 C16 H162 108.991 1.50 +DEF C17 C16 H161 108.993 1.92 +DEF C17 C16 H162 108.993 1.92 +DEF H161 C16 H162 107.958 2.23 +DEF C17 C18 C19 113.694 1.50 +DEF C17 C18 H181 108.993 1.92 +DEF C17 C18 H182 108.993 1.92 +DEF C19 C18 H181 108.518 1.50 +DEF C19 C18 H182 108.518 1.50 +DEF H181 C18 H182 107.958 2.23 +DEF C16 C17 C18 113.616 3.00 +DEF C16 C17 H171 108.819 1.50 +DEF C16 C17 H172 108.819 1.50 +DEF C18 C17 H171 108.819 1.50 +DEF C18 C17 H172 108.819 1.50 +DEF H171 C17 H172 107.566 1.82 +DEF C18 C19 N21 112.266 2.83 +DEF C18 C19 H191 109.148 1.50 +DEF C18 C19 H192 109.148 1.50 +DEF N21 C19 H191 109.678 1.50 +DEF N21 C19 H192 109.678 1.50 +DEF H191 C19 H192 108.421 1.50 +DEF O21 N21 C19 114.858 2.93 +DEF O21 N21 C21 122.663 1.50 +DEF C19 N21 C21 122.479 3.00 +DEF O22 C21 N21 122.427 1.73 +DEF O22 C21 C22 122.052 1.50 +DEF N21 C21 C22 115.521 2.25 +DEF C21 C22 C23 112.367 2.10 +DEF C21 C22 H221 109.087 1.50 +DEF C21 C22 H222 109.087 1.50 +DEF C23 C22 H221 108.920 1.50 +DEF C23 C22 H222 108.920 1.50 +DEF H221 C22 H222 107.827 1.56 +DEF C22 C23 C24 113.572 2.35 +DEF C22 C23 H231 108.920 1.50 +DEF C22 C23 H232 108.920 1.50 +DEF C24 C23 H231 108.933 1.50 +DEF C24 C23 H232 108.933 1.50 +DEF H231 C23 H232 107.827 1.56 +DEF C23 C24 O23 121.605 1.50 +DEF C23 C24 N22 116.724 2.00 +DEF O23 C24 N22 121.672 1.50 +DEF C24 N22 C25 124.354 3.00 +DEF C24 N22 H22N 117.506 3.00 +DEF C25 N22 H22N 118.140 3.00 +DEF N22 C25 C26 112.594 1.78 +DEF N22 C25 H251 108.989 1.50 +DEF N22 C25 H252 108.989 1.50 +DEF C26 C25 H251 109.172 2.35 +DEF C26 C25 H252 109.172 2.35 +DEF H251 C25 H252 107.932 1.94 +DEF C25 C26 C27 113.186 3.00 +DEF C25 C26 H261 108.991 1.50 +DEF C25 C26 H262 108.991 1.50 +DEF C27 C26 H261 108.993 1.92 +DEF C27 C26 H262 108.993 1.92 +DEF H261 C26 H262 107.958 2.23 +DEF C26 C27 C28 113.616 3.00 +DEF C26 C27 H271 108.819 1.50 +DEF C26 C27 H272 108.819 1.50 +DEF C28 C27 H271 108.819 1.50 +DEF C28 C27 H272 108.819 1.50 +DEF H271 C27 H272 107.566 1.82 +DEF C27 C28 C29 113.694 1.50 +DEF C27 C28 H281 108.993 1.92 +DEF C27 C28 H282 108.993 1.92 +DEF C29 C28 H281 108.518 1.50 +DEF C29 C28 H282 108.518 1.50 +DEF H281 C28 H282 107.958 2.23 +DEF C28 C29 N31 112.266 2.83 +DEF C28 C29 H291 109.148 1.50 +DEF C28 C29 H292 109.148 1.50 +DEF N31 C29 H291 109.678 1.50 +DEF N31 C29 H292 109.678 1.50 +DEF H291 C29 H292 108.421 1.50 +DEF O31 N31 C29 114.858 2.93 +DEF O31 N31 C31 122.663 1.50 +DEF C29 N31 C31 122.479 3.00 +DEF O32 C31 N31 122.803 1.73 +DEF O32 C31 C32 121.300 2.07 +DEF N31 C31 C32 115.897 2.25 +DEF C31 C32 C33 113.072 3.00 +DEF C31 C32 H321 108.979 1.50 +DEF C31 C32 H322 108.979 1.50 +DEF C33 C32 H321 108.930 2.36 +DEF C33 C32 H322 108.930 2.36 +DEF H321 C32 H322 107.921 2.42 +DEF N11 C39 C40 112.266 2.83 +DEF N11 C39 H391 109.678 1.50 +DEF N11 C39 H392 109.678 1.50 +DEF C40 C39 H391 109.148 1.50 +DEF C40 C39 H392 109.148 1.50 +DEF H391 C39 H392 108.421 1.50 +DEF C32 C33 H331 109.562 2.26 +DEF C32 C33 H332 109.562 2.26 +DEF C32 C33 H333 109.562 2.26 +DEF H331 C33 H332 109.381 1.50 +DEF H331 C33 H333 109.381 1.50 +DEF H332 C33 H333 109.381 1.50 +DEF C39 C40 C41 113.694 1.50 +DEF C39 C40 H401 108.518 1.50 +DEF C39 C40 H402 108.518 1.50 +DEF C41 C40 H401 108.993 1.92 +DEF C41 C40 H402 108.993 1.92 +DEF H401 C40 H402 107.958 2.23 +DEF C40 C41 C42 113.616 3.00 +DEF C40 C41 H411 108.819 1.50 +DEF C40 C41 H412 108.819 1.50 +DEF C42 C41 H411 108.819 1.50 +DEF C42 C41 H412 108.819 1.50 +DEF H411 C41 H412 107.566 1.82 +DEF C41 C42 C43 113.789 3.00 +DEF C41 C42 H421 108.993 1.92 +DEF C41 C42 H422 108.993 1.92 +DEF C43 C42 H421 108.801 1.50 +DEF C43 C42 H422 108.801 1.50 +DEF H421 C42 H422 107.958 2.23 +DEF C42 C43 N44 111.845 3.00 +DEF C42 C43 H431 109.155 1.50 +DEF C42 C43 H432 109.155 1.50 +DEF N44 C43 H431 109.059 1.56 +DEF N44 C43 H432 109.059 1.56 +DEF H431 C43 H432 108.003 1.50 +DEF C43 N44 O45 107.410 3.00 +DEF C43 N44 H44N 111.478 3.00 +DEF O45 N44 H44N 107.500 3.00 +DEF N44 O45 S46 109.881 3.00 +DEF O45 S46 O47 106.970 3.00 +DEF O45 S46 O48 106.970 3.00 +DEF O45 S46 C49 102.407 3.00 +DEF O47 S46 O48 117.601 3.00 +DEF O47 S46 C49 110.673 1.50 +DEF O48 S46 C49 110.673 1.50 +DEF S46 C49 H491 109.456 1.50 +DEF S46 C49 H492 109.456 1.50 +DEF S46 C49 H493 109.456 1.50 +DEF H491 C49 H492 109.671 3.00 +DEF H491 C49 H493 109.671 3.00 +DEF H492 C49 H493 109.671 3.00 +DEF O22 FE O12 180.0 10.177 +DEF O22 FE O21 90.016 6.122 +DEF O22 FE O31 90.016 6.122 +DEF O22 FE O32 90.016 6.122 +DEF O22 FE O11 90.016 6.122 +DEF O12 FE O21 90.016 6.122 +DEF O12 FE O31 90.016 6.122 +DEF O12 FE O32 90.016 6.122 +DEF O12 FE O11 90.016 6.122 +DEF O21 FE O31 180.0 10.177 +DEF O21 FE O32 90.016 6.122 +DEF O21 FE O11 90.016 6.122 +DEF O31 FE O32 90.016 6.122 +DEF O31 FE O11 90.016 6.122 +DEF O32 FE O11 180.0 10.177 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +DEF sp2_sp2_5 C13 C14 N12 C15 180.000 5.0 2 +DEF sp2_sp2_8 O13 C14 N12 H12N 180.000 5.0 2 +DEF sp2_sp3_20 C14 N12 C15 C16 120.000 20.0 6 +DEF sp3_sp3_10 N12 C15 C16 C17 180.000 10.0 3 +DEF sp3_sp3_19 C15 C16 C17 C18 180.000 10.0 3 +DEF sp3_sp3_28 C16 C17 C18 C19 180.000 10.0 3 +DEF sp3_sp3_37 C17 C18 C19 N21 180.000 10.0 3 +DEF sp2_sp3_26 O21 N21 C19 C18 120.000 20.0 6 +DEF sp2_sp2_9 C22 C21 N21 C19 180.000 5.0 2 +DEF sp2_sp2_12 O22 C21 N21 O21 180.000 5.0 2 +DEF sp2_sp3_32 O22 C21 C22 C23 120.000 20.0 6 +DEF sp3_sp3_46 C21 C22 C23 C24 180.000 10.0 3 +DEF sp2_sp3_38 O23 C24 C23 C22 120.000 20.0 6 +DEF sp2_sp2_13 C23 C24 N22 C25 180.000 5.0 2 +DEF sp2_sp2_16 O23 C24 N22 H22N 180.000 5.0 2 +DEF sp2_sp3_44 C24 N22 C25 C26 120.000 20.0 6 +DEF sp3_sp3_55 N22 C25 C26 C27 180.000 10.0 3 +DEF sp3_sp3_64 C25 C26 C27 C28 180.000 10.0 3 +DEF sp3_sp3_73 C26 C27 C28 C29 180.000 10.0 3 +DEF sp3_sp3_82 C27 C28 C29 N31 180.000 10.0 3 +DEF sp2_sp3_50 O31 N31 C29 C28 120.000 20.0 6 +DEF sp2_sp2_17 C32 C31 N31 C29 180.000 5.0 2 +DEF sp2_sp2_20 O32 C31 N31 O31 180.000 5.0 2 +DEF sp2_sp3_56 O32 C31 C32 C33 120.000 20.0 6 +DEF sp3_sp3_91 C31 C32 C33 H331 180.000 10.0 3 +DEF sp3_sp3_100 N11 C39 C40 C41 180.000 10.0 3 +DEF sp3_sp3_109 C39 C40 C41 C42 180.000 10.0 3 +DEF sp3_sp3_118 C40 C41 C42 C43 180.000 10.0 3 +DEF sp3_sp3_127 C41 C42 C43 N44 180.000 10.0 3 +DEF sp3_sp3_136 C42 C43 N44 O45 180.000 10.0 3 +DEF sp3_sp3_143 C43 N44 O45 S46 60.000 10.0 3 +DEF sp3_sp3_145 N44 O45 S46 O47 -60.000 10.0 3 +DEF sp3_sp3_149 H491 C49 S46 O45 60.000 10.0 3 +DEF sp2_sp3_2 O11 N11 C39 C40 120.000 20.0 6 +DEF sp2_sp2_1 C12 C11 N11 C39 180.000 5.0 2 +DEF sp2_sp2_4 O12 C11 N11 O11 180.000 5.0 2 +DEF sp2_sp3_8 O12 C11 C12 C13 120.000 20.0 6 +DEF sp3_sp3_1 C11 C12 C13 C14 180.000 10.0 3 +DEF sp2_sp3_14 O13 C14 C13 C12 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +DEF chir_1 S46 O47 O48 O45 both +DEF chir_2 N44 O45 C43 H44N both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +DEF plan-1 C11 0.020 +DEF plan-1 C39 0.020 +DEF plan-1 N11 0.020 +DEF plan-1 O11 0.020 +DEF plan-2 C11 0.020 +DEF plan-2 C12 0.020 +DEF plan-2 N11 0.020 +DEF plan-2 O12 0.020 +DEF plan-3 C13 0.020 +DEF plan-3 C14 0.020 +DEF plan-3 N12 0.020 +DEF plan-3 O13 0.020 +DEF plan-4 C14 0.020 +DEF plan-4 C15 0.020 +DEF plan-4 H12N 0.020 +DEF plan-4 N12 0.020 +DEF plan-5 C19 0.020 +DEF plan-5 C21 0.020 +DEF plan-5 N21 0.020 +DEF plan-5 O21 0.020 +DEF plan-6 C21 0.020 +DEF plan-6 C22 0.020 +DEF plan-6 N21 0.020 +DEF plan-6 O22 0.020 +DEF plan-7 C23 0.020 +DEF plan-7 C24 0.020 +DEF plan-7 N22 0.020 +DEF plan-7 O23 0.020 +DEF plan-8 C24 0.020 +DEF plan-8 C25 0.020 +DEF plan-8 H22N 0.020 +DEF plan-8 N22 0.020 +DEF plan-9 C29 0.020 +DEF plan-9 C31 0.020 +DEF plan-9 N31 0.020 +DEF plan-9 O31 0.020 +DEF plan-10 C31 0.020 +DEF plan-10 C32 0.020 +DEF plan-10 N31 0.020 +DEF plan-10 O32 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DEF acedrg 290 "dictionary generator" +DEF acedrg_database 12 "data source" +DEF rdkit 2019.09.1 "Chemoinformatics tool" +DEF servalcat 0.4.68 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DEF servalcat 0.4.68 'optimization tool' diff --git a/d/DEU.cif b/d/DEU.cif index 05266d6527..2d35b28045 100644 --- a/d/DEU.cif +++ b/d/DEU.cif @@ -7,83 +7,85 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DEU DEU 'CO(III)-(DEUTEROPORPHYRIN IX) ' NON-POLYMER 65 39 . +DEU DEU "CO(III)-(DEUTEROPORPHYRIN IX)" NON-POLYMER 64 38 . data_comp_DEU + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DEU O2A O OC -0.500 -5.951 3.328 -1.986 -DEU CGA C C 0.000 -5.598 2.682 -0.974 -DEU O1A O OC -0.500 -6.457 2.116 -0.263 -DEU CBA C CH2 0.000 -4.138 2.588 -0.612 -DEU HBA1 H H 0.000 -3.741 3.590 -0.439 -DEU HBA2 H H 0.000 -3.590 2.117 -1.431 -DEU CAA C CH2 0.000 -3.981 1.749 0.658 -DEU HAA1 H H 0.000 -4.379 0.747 0.483 -DEU HAA2 H H 0.000 -4.531 2.220 1.475 -DEU C2A C CR5 0.000 -2.522 1.655 1.021 -DEU C1A C CR5 0.000 -1.546 0.688 0.506 -DEU CHA C C1 0.000 -1.594 -0.645 0.064 -DEU HHA H H 0.000 -2.580 -1.077 0.090 -DEU C4D C CR5 0.000 -0.610 -1.516 -0.402 -DEU C3D C CR5 0.000 -0.506 -2.818 -0.911 -DEU CAD C CH2 0.000 -1.383 -3.986 -0.542 -DEU HAD1 H H 0.000 -1.461 -4.665 -1.394 -DEU HAD2 H H 0.000 -2.378 -3.623 -0.275 -DEU CBD C CH2 0.000 -0.771 -4.727 0.649 -DEU HBD1 H H 0.000 -0.693 -4.046 1.499 -DEU HBD2 H H 0.000 0.224 -5.087 0.380 -DEU CGD C C 0.000 -1.647 -5.896 1.018 -DEU O2D O OC -0.500 -1.328 -6.640 1.972 -DEU O1D O OC -0.500 -2.694 -6.122 0.371 -DEU C2D C CR5 0.000 0.547 -2.840 -1.818 -DEU CMD C CH3 0.000 1.041 -4.043 -2.581 -DEU HMD3 H H 0.000 0.235 -4.708 -2.753 -DEU HMD2 H H 0.000 1.445 -3.731 -3.509 -DEU HMD1 H H 0.000 1.791 -4.535 -2.018 -DEU ND N NT 0.000 0.616 -0.996 -0.711 -DEU C1D C CR5 0.000 1.063 -1.551 -1.892 -DEU CHD C C1 0.000 1.724 -0.762 -2.842 -DEU HHD H H 0.000 1.983 -1.201 -3.791 -DEU C4C C CR5 0.000 2.065 0.595 -2.600 -DEU C3C C CR5 0.000 2.757 1.615 -3.364 -DEU C2C C CR15 0.000 3.476 2.336 -2.433 -DEU H2C H H 0.000 4.133 3.175 -2.625 -DEU CMC C CH3 0.000 2.702 1.839 -4.853 -DEU HMC3 H H 0.000 3.047 0.972 -5.354 -DEU HMC2 H H 0.000 1.704 2.041 -5.143 -DEU HMC1 H H 0.000 3.317 2.662 -5.109 -DEU CO CO CO 3.000 1.080 0.553 0.042 -DEU NA N NT 1.000 -0.372 1.259 0.786 -DEU NB N NT 0.000 2.093 0.760 1.495 -DEU C1B C CR5 0.000 1.714 1.146 2.763 -DEU CHB C C1 0.000 0.476 1.763 2.976 -DEU HHB H H 0.000 0.246 2.136 3.960 -DEU C4A C CR5 0.000 -0.489 1.916 1.945 -DEU C3A C CR5 0.000 -1.834 2.457 1.909 -DEU CMA C CH3 0.000 -2.367 3.641 2.675 -DEU HMA3 H H 0.000 -2.272 3.461 3.714 -DEU HMA2 H H 0.000 -1.816 4.507 2.415 -DEU HMA1 H H 0.000 -3.388 3.787 2.434 -DEU NC N NT 1.000 2.012 1.107 -1.367 -DEU C1C C CR5 0.000 3.169 1.733 -1.126 -DEU CHC C C1 0.000 3.811 1.600 0.108 -DEU HHC H H 0.000 4.802 2.022 0.127 -DEU C4B C CR5 0.000 3.423 1.029 1.318 -DEU C3B C CR5 0.000 3.930 0.837 2.610 -DEU C2B C CR15 0.000 2.865 0.887 3.501 -DEU H2B H H 0.000 2.921 0.750 4.574 -DEU CMB C CH3 0.000 5.376 0.615 2.970 -DEU HMB3 H H 0.000 5.729 -0.260 2.489 -DEU HMB2 H H 0.000 5.950 1.447 2.655 -DEU HMB1 H H 0.000 5.465 0.501 4.019 +DEU CO CO CO CO 2.00 -2.245 1.518 3.895 +DEU CMB CMB C CH3 0 1.544 4.962 1.599 +DEU CMC CMC C CH3 0 -5.258 5.918 5.602 +DEU CMA CMA C CH3 0 0.307 -2.833 1.480 +DEU CMD CMD C CH3 0 -6.982 0.821 6.780 +DEU CAA CAA C CH2 0 -1.495 -3.977 3.797 +DEU CBA CBA C CH2 0 -0.616 -4.401 4.971 +DEU CGA CGA C C 0 0.888 -4.353 4.715 +DEU O1A O1A O O 0 1.405 -5.300 4.086 +DEU CAD CAD C CH2 0 -5.521 -1.951 6.731 +DEU CBD CBD C CH2 0 -5.072 -2.131 8.181 +DEU CGD CGD C C 0 -6.030 -2.931 9.060 +DEU O1D O1D O O 0 -6.954 -2.314 9.631 +DEU C2A C2A C CR5 0 -1.356 -2.529 3.400 +DEU C3A C3A C CR5 0 -0.575 -2.027 2.398 +DEU C4A C4A C CR5 0 -0.762 -0.667 2.382 +DEU NA NA N NRD5 0 -1.625 -0.313 3.377 +DEU C1A C1A C CR5 0 -1.981 -1.460 4.010 +DEU CHB CHB C C1 0 -0.157 0.294 1.567 +DEU C1B C1B C CR5 0 -0.034 1.679 1.872 +DEU C2B C2B C CR15 0 0.921 2.525 1.344 +DEU C3B C3B C CR5 0 0.720 3.744 1.917 +DEU C4B C4B C CR5 0 -0.322 3.616 2.814 +DEU NB NB N NRD5 -1 -0.796 2.336 2.786 +DEU CHC CHC C C1 0 -0.903 4.603 3.605 +DEU C1C C1C C CR5 0 -2.208 4.515 4.170 +DEU C2C C2C C CR15 0 -2.964 5.586 4.603 +DEU C3C C3C C CR5 0 -4.152 5.075 5.030 +DEU C4C C4C C CR5 0 -4.122 3.708 4.818 +DEU NC NC N NRD5 0 -2.915 3.355 4.295 +DEU CHD CHD C C1 0 -5.105 2.773 5.139 +DEU C1D C1D C CR5 0 -4.897 1.407 5.376 +DEU C2D C2D C CR5 0 -5.671 0.530 6.095 +DEU C3D C3D C CR5 0 -5.040 -0.681 6.078 +DEU C4D C4D C CR5 0 -3.862 -0.517 5.374 +DEU ND ND N NRD5 -1 -3.779 0.764 4.932 +DEU CHA CHA C C1 0 -2.901 -1.486 5.064 +DEU O2D O2D O OC -1 -5.842 -4.161 9.164 +DEU O2A O2A O OC -1 1.526 -3.369 5.146 +DEU HMB1 HMB1 H H 0 0.974 5.748 1.587 +DEU HMB2 HMB2 H H 0 1.961 4.854 0.728 +DEU HMB3 HMB3 H H 0 2.233 5.073 2.274 +DEU HMC1 HMC1 H H 0 -6.116 5.581 5.296 +DEU HMC2 HMC2 H H 0 -5.151 6.838 5.311 +DEU HMC3 HMC3 H H 0 -5.226 5.881 6.572 +DEU HMA1 HMA1 H H 0 0.592 -2.292 0.727 +DEU HMA2 HMA2 H H 0 -0.184 -3.600 1.143 +DEU HMA3 HMA3 H H 0 1.088 -3.141 1.967 +DEU HMD1 HMD1 H H 0 -7.627 0.128 6.565 +DEU HMD2 HMD2 H H 0 -7.333 1.675 6.487 +DEU HMD3 HMD3 H H 0 -6.847 0.844 7.742 +DEU HAA1 HAA1 H H 0 -2.432 -4.155 4.033 +DEU HAA2 HAA2 H H 0 -1.293 -4.555 3.030 +DEU HBA1 HBA1 H H 0 -0.857 -5.321 5.228 +DEU HBA2 HBA2 H H 0 -0.818 -3.820 5.741 +DEU HAD1 HAD1 H H 0 -6.502 -1.988 6.697 +DEU HAD2 HAD2 H H 0 -5.204 -2.722 6.211 +DEU HBD1 HBD1 H H 0 -4.948 -1.242 8.587 +DEU HBD2 HBD2 H H 0 -4.197 -2.582 8.185 +DEU HHB HHB H H 0 0.332 0.010 0.807 +DEU H2B H2B H H 0 1.585 2.317 0.695 +DEU HHC HHC H H 0 -0.469 5.441 3.685 +DEU H2C H2C H H 0 -2.713 6.505 4.617 +DEU HHD HHD H H 0 -5.962 3.122 5.337 +DEU HHA HHA H H 0 -2.961 -2.300 5.543 loop_ _chem_comp_tree.comp_id @@ -91,161 +93,231 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DEU O2A n/a CGA START -DEU CGA O2A CBA . -DEU O1A CGA . . -DEU CBA CGA CAA . -DEU HBA1 CBA . . -DEU HBA2 CBA . . -DEU CAA CBA C2A . -DEU HAA1 CAA . . -DEU HAA2 CAA . . -DEU C2A CAA C1A . -DEU C1A C2A CHA . -DEU CHA C1A C4D . -DEU HHA CHA . . -DEU C4D CHA ND . -DEU C3D C4D C2D . -DEU CAD C3D CBD . -DEU HAD1 CAD . . -DEU HAD2 CAD . . -DEU CBD CAD CGD . -DEU HBD1 CBD . . -DEU HBD2 CBD . . -DEU CGD CBD O1D . -DEU O2D CGD . . -DEU O1D CGD . . -DEU C2D C3D CMD . -DEU CMD C2D HMD1 . -DEU HMD3 CMD . . -DEU HMD2 CMD . . -DEU HMD1 CMD . . -DEU ND C4D CO . -DEU C1D ND CHD . -DEU CHD C1D C4C . -DEU HHD CHD . . -DEU C4C CHD C3C . -DEU C3C C4C CMC . -DEU C2C C3C H2C . -DEU H2C C2C . . -DEU CMC C3C HMC1 . -DEU HMC3 CMC . . -DEU HMC2 CMC . . -DEU HMC1 CMC . . -DEU CO ND NC . -DEU NA CO . . -DEU NB CO C1B . -DEU C1B NB CHB . -DEU CHB C1B C4A . -DEU HHB CHB . . -DEU C4A CHB C3A . -DEU C3A C4A CMA . -DEU CMA C3A HMA1 . -DEU HMA3 CMA . . -DEU HMA2 CMA . . -DEU HMA1 CMA . . -DEU NC CO C1C . -DEU C1C NC CHC . -DEU CHC C1C C4B . -DEU HHC CHC . . -DEU C4B CHC C3B . -DEU C3B C4B CMB . -DEU C2B C3B H2B . -DEU H2B C2B . . -DEU CMB C3B HMB1 . -DEU HMB3 CMB . . -DEU HMB2 CMB . . -DEU HMB1 CMB . END -DEU C2A C3A . ADD -DEU C4A NA . ADD -DEU NA C1A . ADD -DEU C1B C2B . ADD -DEU C4B NB . ADD -DEU C1C C2C . ADD -DEU C4C NC . ADD -DEU C1D C2D . ADD +DEU O2A n/a CGA START +DEU CGA O2A CBA . +DEU O1A CGA . . +DEU CBA CGA CAA . +DEU HBA1 CBA . . +DEU HBA2 CBA . . +DEU CAA CBA C2A . +DEU HAA1 CAA . . +DEU HAA2 CAA . . +DEU C2A CAA C1A . +DEU C1A C2A CHA . +DEU CHA C1A C4D . +DEU HHA CHA . . +DEU C4D CHA ND . +DEU C3D C4D C2D . +DEU CAD C3D CBD . +DEU HAD1 CAD . . +DEU HAD2 CAD . . +DEU CBD CAD CGD . +DEU HBD1 CBD . . +DEU HBD2 CBD . . +DEU CGD CBD O1D . +DEU O2D CGD . . +DEU O1D CGD . . +DEU C2D C3D CMD . +DEU CMD C2D HMD1 . +DEU HMD3 CMD . . +DEU HMD2 CMD . . +DEU HMD1 CMD . . +DEU ND C4D CO . +DEU C1D ND CHD . +DEU CHD C1D C4C . +DEU HHD CHD . . +DEU C4C CHD C3C . +DEU C3C C4C CMC . +DEU C2C C3C H2C . +DEU H2C C2C . . +DEU CMC C3C HMC1 . +DEU HMC3 CMC . . +DEU HMC2 CMC . . +DEU HMC1 CMC . . +DEU CO ND NC . +DEU NA CO . . +DEU NB CO C1B . +DEU C1B NB CHB . +DEU CHB C1B C4A . +DEU HHB CHB . . +DEU C4A CHB C3A . +DEU C3A C4A CMA . +DEU CMA C3A HMA1 . +DEU HMA3 CMA . . +DEU HMA2 CMA . . +DEU HMA1 CMA . . +DEU NC CO C1C . +DEU C1C NC CHC . +DEU CHC C1C C4B . +DEU HHC CHC . . +DEU C4B CHC C3B . +DEU C3B C4B CMB . +DEU C2B C3B H2B . +DEU H2B C2B . . +DEU CMB C3B HMB1 . +DEU HMB3 CMB . . +DEU HMB2 CMB . . +DEU HMB1 CMB . END +DEU C2A C3A . ADD +DEU C4A NA . ADD +DEU NA C1A . ADD +DEU C1B C2B . ADD +DEU C4B NB . ADD +DEU C1C C2C . ADD +DEU C4C NC . ADD +DEU C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DEU CMB C(C[5a]C[5a]2)(H)3 +DEU CMC C(C[5a]C[5a]2)(H)3 +DEU CMA C(C[5a]C[5a]2)(H)3 +DEU CMD C(C[5a]C[5a]2)(H)3 +DEU CAA C(C[5a]C[5a]2)(CCHH)(H)2 +DEU CBA C(CC[5a]HH)(COO)(H)2 +DEU CGA C(CCHH)(O)2 +DEU O1A O(CCO) +DEU CAD C(C[5a]C[5a]2)(CCHH)(H)2 +DEU CBD C(CC[5a]HH)(COO)(H)2 +DEU CGD C(CCHH)(O)2 +DEU O1D O(CCO) +DEU C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DEU C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DEU C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU NA N[5a](C[5a]C[5a]C)2{2|C<4>} +DEU C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU CHB C(C[5a]C[5a]N[5a])2(H) +DEU C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +DEU C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +DEU C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +DEU NB N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +DEU CHC C(C[5a]C[5a]N[5a])2(H) +DEU C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +DEU C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +DEU C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +DEU NC N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +DEU CHD C(C[5a]C[5a]N[5a])2(H) +DEU C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DEU C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DEU C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DEU ND N[5a](C[5a]C[5a]C)2{2|C<4>} +DEU CHA C(C[5a]C[5a]N[5a])2(H) +DEU O2D O(CCO) +DEU O2A O(CCO) +DEU HMB1 H(CC[5a]HH) +DEU HMB2 H(CC[5a]HH) +DEU HMB3 H(CC[5a]HH) +DEU HMC1 H(CC[5a]HH) +DEU HMC2 H(CC[5a]HH) +DEU HMC3 H(CC[5a]HH) +DEU HMA1 H(CC[5a]HH) +DEU HMA2 H(CC[5a]HH) +DEU HMA3 H(CC[5a]HH) +DEU HMD1 H(CC[5a]HH) +DEU HMD2 H(CC[5a]HH) +DEU HMD3 H(CC[5a]HH) +DEU HAA1 H(CC[5a]CH) +DEU HAA2 H(CC[5a]CH) +DEU HBA1 H(CCCH) +DEU HBA2 H(CCCH) +DEU HAD1 H(CC[5a]CH) +DEU HAD2 H(CC[5a]CH) +DEU HBD1 H(CCCH) +DEU HBD2 H(CCCH) +DEU HHB H(CC[5a]2) +DEU H2B H(C[5a]C[5a]2) +DEU HHC H(CC[5a]2) +DEU H2C H(C[5a]C[5a]2) +DEU HHD H(CC[5a]2) +DEU HHA H(CC[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DEU CMB C3B single 1.506 0.020 1.506 0.020 -DEU HMB1 CMB single 1.089 0.010 0.989 0.005 -DEU HMB2 CMB single 1.089 0.010 0.989 0.005 -DEU HMB3 CMB single 1.089 0.010 0.989 0.005 -DEU CMC C3C single 1.506 0.020 1.506 0.020 -DEU HMC1 CMC single 1.089 0.010 0.989 0.005 -DEU HMC2 CMC single 1.089 0.010 0.989 0.005 -DEU HMC3 CMC single 1.089 0.010 0.989 0.005 -DEU CMA C3A single 1.506 0.020 1.506 0.020 -DEU HMA1 CMA single 1.089 0.010 0.989 0.005 -DEU HMA2 CMA single 1.089 0.010 0.989 0.005 -DEU HMA3 CMA single 1.089 0.010 0.989 0.005 -DEU CMD C2D single 1.506 0.020 1.506 0.020 -DEU HMD1 CMD single 1.089 0.010 0.989 0.005 -DEU HMD2 CMD single 1.089 0.010 0.989 0.005 -DEU HMD3 CMD single 1.089 0.010 0.989 0.005 -DEU CAA CBA single 1.524 0.020 1.524 0.020 -DEU C2A CAA single 1.510 0.020 1.510 0.020 -DEU HAA1 CAA single 1.089 0.010 0.989 0.005 -DEU HAA2 CAA single 1.089 0.010 0.989 0.005 -DEU CBA CGA single 1.510 0.020 1.510 0.020 -DEU HBA1 CBA single 1.089 0.010 0.989 0.005 -DEU HBA2 CBA single 1.089 0.010 0.989 0.005 -DEU O1A CGA deloc 1.250 0.020 1.250 0.020 -DEU CGA O2A deloc 1.250 0.020 1.250 0.020 -DEU CBD CAD single 1.524 0.020 1.524 0.020 -DEU CAD C3D single 1.510 0.020 1.510 0.020 -DEU HAD1 CAD single 1.089 0.010 0.989 0.005 -DEU HAD2 CAD single 1.089 0.010 0.989 0.005 -DEU CGD CBD single 1.510 0.020 1.510 0.020 -DEU HBD1 CBD single 1.089 0.010 0.989 0.005 -DEU HBD2 CBD single 1.089 0.010 0.989 0.005 -DEU O1D CGD deloc 1.250 0.020 1.250 0.020 -DEU O2D CGD deloc 1.250 0.020 1.250 0.020 -DEU C2A C3A double 1.490 0.020 1.490 0.020 -DEU C1A C2A single 1.490 0.020 1.490 0.020 -DEU C3A C4A single 1.490 0.020 1.490 0.020 -DEU C4A NA double 1.455 0.020 1.455 0.020 -DEU C4A CHB single 1.483 0.020 1.483 0.020 -DEU NA C1A single 1.455 0.020 1.455 0.020 -DEU NA CO single 1.900 0.020 1.900 0.020 -DEU CHA C1A double 1.483 0.020 1.483 0.020 -DEU CHB C1B double 1.483 0.020 1.483 0.020 -DEU HHB CHB single 1.082 0.013 0.975 0.010 -DEU C1B C2B single 1.387 0.020 1.387 0.020 -DEU C1B NB single 1.455 0.020 1.455 0.020 -DEU C2B C3B double 1.387 0.020 1.387 0.020 -DEU H2B C2B single 1.082 0.013 0.975 0.010 -DEU C3B C4B single 1.490 0.020 1.490 0.020 -DEU C4B NB single 1.455 0.020 1.455 0.020 -DEU C4B CHC double 1.483 0.020 1.483 0.020 -DEU NB CO single 1.900 0.020 1.900 0.020 -DEU CHC C1C single 1.483 0.020 1.483 0.020 -DEU HHC CHC single 1.082 0.013 0.975 0.010 -DEU C1C C2C single 1.387 0.020 1.387 0.020 -DEU C1C NC double 1.455 0.020 1.455 0.020 -DEU C2C C3C double 1.387 0.020 1.387 0.020 -DEU H2C C2C single 1.082 0.013 0.975 0.010 -DEU C3C C4C single 1.490 0.020 1.490 0.020 -DEU C4C NC single 1.455 0.020 1.455 0.020 -DEU C4C CHD double 1.483 0.020 1.483 0.020 -DEU NC CO single 1.900 0.020 1.900 0.020 -DEU CHD C1D single 1.483 0.020 1.483 0.020 -DEU HHD CHD single 1.082 0.013 0.975 0.010 -DEU C1D C2D double 1.490 0.020 1.490 0.020 -DEU C1D ND single 1.455 0.020 1.455 0.020 -DEU C2D C3D single 1.490 0.020 1.490 0.020 -DEU C3D C4D double 1.490 0.020 1.490 0.020 -DEU ND C4D single 1.455 0.020 1.455 0.020 -DEU C4D CHA single 1.483 0.020 1.483 0.020 -DEU CO ND single 1.900 0.020 1.900 0.020 -DEU HHA CHA single 1.082 0.013 0.975 0.010 +DEU NA CO SING n 1.95 0.03 1.95 0.03 +DEU NB CO SING n 1.95 0.03 1.95 0.03 +DEU NC CO SING n 1.95 0.03 1.95 0.03 +DEU ND CO SING n 1.95 0.03 1.95 0.03 +DEU CMB C3B SINGLE n 1.503 0.0100 1.503 0.0100 +DEU CMC C3C SINGLE n 1.503 0.0100 1.503 0.0100 +DEU CMA C3A SINGLE n 1.501 0.0106 1.501 0.0106 +DEU CMD C2D SINGLE n 1.501 0.0106 1.501 0.0106 +DEU CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +DEU CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +DEU CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +DEU CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +DEU CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +DEU CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +DEU CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +DEU CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +DEU CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +DEU CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +DEU C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +DEU C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +DEU C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +DEU C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +DEU C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +DEU NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +DEU CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +DEU C1B C2B SINGLE y 1.389 0.0200 1.389 0.0200 +DEU C1B NB SINGLE y 1.353 0.0200 1.353 0.0200 +DEU C2B C3B DOUBLE y 1.366 0.0100 1.366 0.0100 +DEU C3B C4B SINGLE y 1.374 0.0200 1.374 0.0200 +DEU C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +DEU CHC C1C SINGLE n 1.434 0.0200 1.434 0.0200 +DEU C1C C2C SINGLE y 1.389 0.0200 1.389 0.0200 +DEU C1C NC DOUBLE y 1.353 0.0200 1.353 0.0200 +DEU C2C C3C DOUBLE y 1.366 0.0100 1.366 0.0100 +DEU C3C C4C SINGLE y 1.374 0.0200 1.374 0.0200 +DEU C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +DEU CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +DEU C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +DEU C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +DEU C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +DEU C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +DEU C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +DEU CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +DEU CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +DEU CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +DEU CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +DEU CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +DEU CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +DEU CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +DEU CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +DEU CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +DEU CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +DEU C2B H2B SINGLE n 1.085 0.0150 0.952 0.0200 +DEU CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +DEU C2C H2C SINGLE n 1.085 0.0150 0.952 0.0200 +DEU CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +DEU CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 loop_ _chem_comp_angle.comp_id @@ -254,138 +326,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DEU O2A CGA O1A 123.000 3.000 -DEU O2A CGA CBA 118.500 3.000 -DEU O1A CGA CBA 118.500 3.000 -DEU CGA CBA HBA1 109.470 3.000 -DEU CGA CBA HBA2 109.470 3.000 -DEU CGA CBA CAA 109.470 3.000 -DEU HBA1 CBA HBA2 107.900 3.000 -DEU HBA1 CBA CAA 109.470 3.000 -DEU HBA2 CBA CAA 109.470 3.000 -DEU CBA CAA HAA1 109.470 3.000 -DEU CBA CAA HAA2 109.470 3.000 -DEU CBA CAA C2A 109.470 3.000 -DEU HAA1 CAA HAA2 107.900 3.000 -DEU HAA1 CAA C2A 109.470 3.000 -DEU HAA2 CAA C2A 109.470 3.000 -DEU CAA C2A C1A 126.000 3.000 -DEU CAA C2A C3A 126.000 3.000 -DEU C1A C2A C3A 108.000 3.000 -DEU C2A C1A CHA 117.000 3.000 -DEU C2A C1A NA 108.000 3.000 -DEU CHA C1A NA 108.000 3.000 -DEU C1A CHA HHA 120.000 3.000 -DEU C1A CHA C4D 120.000 3.000 -DEU HHA CHA C4D 120.000 3.000 -DEU CHA C4D C3D 117.000 3.000 -DEU CHA C4D ND 108.000 3.000 -DEU C3D C4D ND 108.000 3.000 -DEU C4D C3D CAD 126.000 3.000 -DEU C4D C3D C2D 108.000 3.000 -DEU CAD C3D C2D 126.000 3.000 -DEU C3D CAD HAD1 109.470 3.000 -DEU C3D CAD HAD2 109.470 3.000 -DEU C3D CAD CBD 109.470 3.000 -DEU HAD1 CAD HAD2 107.900 3.000 -DEU HAD1 CAD CBD 109.470 3.000 -DEU HAD2 CAD CBD 109.470 3.000 -DEU CAD CBD HBD1 109.470 3.000 -DEU CAD CBD HBD2 109.470 3.000 -DEU CAD CBD CGD 109.470 3.000 -DEU HBD1 CBD HBD2 107.900 3.000 -DEU HBD1 CBD CGD 109.470 3.000 -DEU HBD2 CBD CGD 109.470 3.000 -DEU CBD CGD O2D 118.500 3.000 -DEU CBD CGD O1D 118.500 3.000 -DEU O2D CGD O1D 123.000 3.000 -DEU C3D C2D CMD 126.000 3.000 -DEU C3D C2D C1D 108.000 3.000 -DEU CMD C2D C1D 126.000 3.000 -DEU C2D CMD HMD3 109.470 3.000 -DEU C2D CMD HMD2 109.470 3.000 -DEU C2D CMD HMD1 109.470 3.000 -DEU HMD3 CMD HMD2 109.470 3.000 -DEU HMD3 CMD HMD1 109.470 3.000 -DEU HMD2 CMD HMD1 109.470 3.000 -DEU C4D ND C1D 109.500 3.000 -DEU C4D ND CO 109.500 3.000 -DEU C1D ND CO 109.500 3.000 -DEU ND C1D CHD 108.000 3.000 -DEU ND C1D C2D 108.000 3.000 -DEU CHD C1D C2D 117.000 3.000 -DEU C1D CHD HHD 120.000 3.000 -DEU C1D CHD C4C 120.000 3.000 -DEU HHD CHD C4C 120.000 3.000 -DEU CHD C4C C3C 117.000 3.000 -DEU CHD C4C NC 108.000 3.000 -DEU C3C C4C NC 108.000 3.000 -DEU C4C C3C C2C 108.000 3.000 -DEU C4C C3C CMC 126.000 3.000 -DEU C2C C3C CMC 108.000 3.000 -DEU C3C C2C H2C 126.000 3.000 -DEU C3C C2C C1C 108.000 3.000 -DEU H2C C2C C1C 126.000 3.000 -DEU C3C CMC HMC3 109.470 3.000 -DEU C3C CMC HMC2 109.470 3.000 -DEU C3C CMC HMC1 109.470 3.000 -DEU HMC3 CMC HMC2 109.470 3.000 -DEU HMC3 CMC HMC1 109.470 3.000 -DEU HMC2 CMC HMC1 109.470 3.000 -DEU ND CO NA 90.000 3.000 -DEU ND CO NB 90.000 3.000 -DEU ND CO NC 90.000 3.000 -DEU NA CO NB 90.000 3.000 -DEU NA CO NC 90.000 3.000 -DEU NB CO NC 90.000 3.000 -DEU CO NA C4A 109.500 3.000 -DEU CO NA C1A 109.500 3.000 -DEU C4A NA C1A 109.500 3.000 -DEU CO NB C1B 109.500 3.000 -DEU CO NB C4B 109.500 3.000 -DEU C1B NB C4B 109.500 3.000 -DEU NB C1B CHB 108.000 3.000 -DEU NB C1B C2B 108.000 3.000 -DEU CHB C1B C2B 108.000 3.000 -DEU C1B CHB HHB 120.000 3.000 -DEU C1B CHB C4A 120.000 3.000 -DEU HHB CHB C4A 120.000 3.000 -DEU CHB C4A C3A 117.000 3.000 -DEU CHB C4A NA 108.000 3.000 -DEU C3A C4A NA 108.000 3.000 -DEU C4A C3A CMA 126.000 3.000 -DEU C4A C3A C2A 108.000 3.000 -DEU CMA C3A C2A 126.000 3.000 -DEU C3A CMA HMA3 109.470 3.000 -DEU C3A CMA HMA2 109.470 3.000 -DEU C3A CMA HMA1 109.470 3.000 -DEU HMA3 CMA HMA2 109.470 3.000 -DEU HMA3 CMA HMA1 109.470 3.000 -DEU HMA2 CMA HMA1 109.470 3.000 -DEU CO NC C1C 109.500 3.000 -DEU CO NC C4C 109.500 3.000 -DEU C1C NC C4C 109.500 3.000 -DEU NC C1C CHC 108.000 3.000 -DEU NC C1C C2C 108.000 3.000 -DEU CHC C1C C2C 108.000 3.000 -DEU C1C CHC HHC 120.000 3.000 -DEU C1C CHC C4B 120.000 3.000 -DEU HHC CHC C4B 120.000 3.000 -DEU CHC C4B C3B 117.000 3.000 -DEU CHC C4B NB 108.000 3.000 -DEU C3B C4B NB 108.000 3.000 -DEU C4B C3B C2B 108.000 3.000 -DEU C4B C3B CMB 126.000 3.000 -DEU C2B C3B CMB 108.000 3.000 -DEU C3B C2B H2B 126.000 3.000 -DEU C3B C2B C1B 108.000 3.000 -DEU H2B C2B C1B 126.000 3.000 -DEU C3B CMB HMB3 109.470 3.000 -DEU C3B CMB HMB2 109.470 3.000 -DEU C3B CMB HMB1 109.470 3.000 -DEU HMB3 CMB HMB2 109.470 3.000 -DEU HMB3 CMB HMB1 109.470 3.000 -DEU HMB2 CMB HMB1 109.470 3.000 +DEU C3B CMB HMB1 109.464 1.50 +DEU C3B CMB HMB2 109.464 1.50 +DEU C3B CMB HMB3 109.464 1.50 +DEU HMB1 CMB HMB2 109.322 1.87 +DEU HMB1 CMB HMB3 109.322 1.87 +DEU HMB2 CMB HMB3 109.322 1.87 +DEU C3C CMC HMC1 109.464 1.50 +DEU C3C CMC HMC2 109.464 1.50 +DEU C3C CMC HMC3 109.464 1.50 +DEU HMC1 CMC HMC2 109.322 1.87 +DEU HMC1 CMC HMC3 109.322 1.87 +DEU HMC2 CMC HMC3 109.322 1.87 +DEU C3A CMA HMA1 109.572 1.50 +DEU C3A CMA HMA2 109.572 1.50 +DEU C3A CMA HMA3 109.572 1.50 +DEU HMA1 CMA HMA2 109.322 1.87 +DEU HMA1 CMA HMA3 109.322 1.87 +DEU HMA2 CMA HMA3 109.322 1.87 +DEU C2D CMD HMD1 109.572 1.50 +DEU C2D CMD HMD2 109.572 1.50 +DEU C2D CMD HMD3 109.572 1.50 +DEU HMD1 CMD HMD2 109.322 1.87 +DEU HMD1 CMD HMD3 109.322 1.87 +DEU HMD2 CMD HMD3 109.322 1.87 +DEU CBA CAA C2A 113.932 3.00 +DEU CBA CAA HAA1 108.631 1.50 +DEU CBA CAA HAA2 108.631 1.50 +DEU C2A CAA HAA1 109.001 1.50 +DEU C2A CAA HAA2 109.001 1.50 +DEU HAA1 CAA HAA2 107.419 2.31 +DEU CAA CBA CGA 114.716 3.00 +DEU CAA CBA HBA1 108.790 1.50 +DEU CAA CBA HBA2 108.790 1.50 +DEU CGA CBA HBA1 108.586 1.50 +DEU CGA CBA HBA2 108.586 1.50 +DEU HBA1 CBA HBA2 107.505 1.50 +DEU CBA CGA O1A 117.968 3.00 +DEU CBA CGA O2A 117.968 3.00 +DEU O1A CGA O2A 124.063 1.82 +DEU CBD CAD C3D 113.932 3.00 +DEU CBD CAD HAD1 108.631 1.50 +DEU CBD CAD HAD2 108.631 1.50 +DEU C3D CAD HAD1 109.001 1.50 +DEU C3D CAD HAD2 109.001 1.50 +DEU HAD1 CAD HAD2 107.419 2.31 +DEU CAD CBD CGD 114.716 3.00 +DEU CAD CBD HBD1 108.790 1.50 +DEU CAD CBD HBD2 108.790 1.50 +DEU CGD CBD HBD1 108.586 1.50 +DEU CGD CBD HBD2 108.586 1.50 +DEU HBD1 CBD HBD2 107.505 1.50 +DEU CBD CGD O1D 117.968 3.00 +DEU CBD CGD O2D 117.968 3.00 +DEU O1D CGD O2D 124.063 1.82 +DEU CAA C2A C3A 125.990 1.50 +DEU CAA C2A C1A 125.377 3.00 +DEU C3A C2A C1A 108.632 3.00 +DEU CMA C3A C2A 124.744 3.00 +DEU CMA C3A C4A 126.624 1.50 +DEU C2A C3A C4A 108.632 3.00 +DEU C3A C4A NA 108.743 1.50 +DEU C3A C4A CHB 128.506 3.00 +DEU NA C4A CHB 122.751 3.00 +DEU C4A NA C1A 105.249 3.00 +DEU C2A C1A NA 108.743 1.50 +DEU C2A C1A CHA 128.506 3.00 +DEU NA C1A CHA 122.751 3.00 +DEU C4A CHB C1B 124.237 3.00 +DEU C4A CHB HHB 117.882 3.00 +DEU C1B CHB HHB 117.882 3.00 +DEU CHB C1B C2B 128.453 3.00 +DEU CHB C1B NB 122.264 3.00 +DEU C2B C1B NB 109.282 2.03 +DEU C1B C2B C3B 107.359 3.00 +DEU C1B C2B H2B 127.148 1.50 +DEU C3B C2B H2B 125.493 1.50 +DEU CMB C3B C2B 123.836 3.00 +DEU CMB C3B C4B 127.562 1.50 +DEU C2B C3B C4B 108.602 3.00 +DEU C3B C4B NB 109.126 1.50 +DEU C3B C4B CHC 128.314 3.00 +DEU NB C4B CHC 122.560 3.00 +DEU C1B NB C4B 105.631 3.00 +DEU C4B CHC C1C 124.237 3.00 +DEU C4B CHC HHC 117.882 3.00 +DEU C1C CHC HHC 117.882 3.00 +DEU CHC C1C C2C 128.453 3.00 +DEU CHC C1C NC 122.264 3.00 +DEU C2C C1C NC 109.282 2.03 +DEU C1C C2C C3C 107.359 3.00 +DEU C1C C2C H2C 127.148 1.50 +DEU C3C C2C H2C 125.493 1.50 +DEU CMC C3C C2C 123.836 3.00 +DEU CMC C3C C4C 127.562 1.50 +DEU C2C C3C C4C 108.602 3.00 +DEU C3C C4C NC 109.126 1.50 +DEU C3C C4C CHD 128.314 3.00 +DEU NC C4C CHD 122.560 3.00 +DEU C1C NC C4C 105.631 3.00 +DEU C4C CHD C1D 124.237 3.00 +DEU C4C CHD HHD 117.882 3.00 +DEU C1D CHD HHD 117.882 3.00 +DEU CHD C1D C2D 128.506 3.00 +DEU CHD C1D ND 122.751 3.00 +DEU C2D C1D ND 108.743 1.50 +DEU CMD C2D C1D 126.624 1.50 +DEU CMD C2D C3D 124.744 3.00 +DEU C1D C2D C3D 108.632 3.00 +DEU CAD C3D C2D 125.990 1.50 +DEU CAD C3D C4D 125.377 3.00 +DEU C2D C3D C4D 108.632 3.00 +DEU C3D C4D ND 108.743 1.50 +DEU C3D C4D CHA 128.506 3.00 +DEU ND C4D CHA 122.751 3.00 +DEU C1D ND C4D 105.249 3.00 +DEU C1A CHA C4D 124.237 3.00 +DEU C1A CHA HHA 117.882 3.00 +DEU C4D CHA HHA 117.882 3.00 +DEU NA CO NC 180.0 5.0 +DEU NA CO ND 90.0 5.0 +DEU NA CO NB 90.0 5.0 +DEU NC CO ND 90.0 5.0 +DEU NC CO NB 90.0 5.0 +DEU ND CO NB 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -397,132 +461,170 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DEU var_1 O2A CGA CBA CAA 179.973 20.000 3 -DEU var_2 CGA CBA CAA C2A -179.974 20.000 3 -DEU var_3 CBA CAA C2A C1A -85.272 20.000 2 -DEU CONST_1 CAA C2A C3A C4A 180.000 0.000 0 -DEU CONST_2 CAA C2A C1A CHA 0.000 0.000 0 -DEU var_4 C2A C1A CHA C4D -179.065 20.000 1 -DEU var_5 C1A CHA C4D ND -12.112 20.000 1 -DEU CONST_3 CHA C4D C3D C2D 180.000 0.000 0 -DEU var_6 C4D C3D CAD CBD -90.066 20.000 2 -DEU var_7 C3D CAD CBD CGD -179.956 20.000 3 -DEU var_8 CAD CBD CGD O1D -0.041 20.000 3 -DEU CONST_4 C4D C3D C2D CMD 180.000 0.000 0 -DEU var_9 C3D C2D CMD HMD1 -89.944 20.000 1 -DEU var_10 CHA C4D ND CO 22.462 20.000 1 -DEU CONST_5 C4D ND C1D CHD 139.983 0.000 0 -DEU CONST_6 ND C1D C2D C3D 0.000 0.000 0 -DEU var_11 ND C1D CHD C4C 5.421 20.000 1 -DEU var_12 C1D CHD C4C C3C 178.330 20.000 1 -DEU var_13 CHD C4C NC CO -22.475 20.000 1 -DEU CONST_7 CHD C4C C3C CMC 0.000 0.000 0 -DEU CONST_8 C4C C3C C2C C1C 0.000 0.000 0 -DEU var_14 C4C C3C CMC HMC1 -179.985 20.000 1 -DEU var_15 C4D ND CO NC -146.378 20.000 1 -DEU var_16 ND CO NA C4A 141.095 20.000 1 -DEU CONST_9 CO NA C1A C2A 0.000 0.000 0 -DEU var_17 ND CO NB C1B -107.520 20.000 1 -DEU var_18 CO NB C1B CHB -16.648 20.000 1 -DEU CONST_10 NB C1B C2B C3B 0.000 0.000 0 -DEU var_19 NB C1B CHB C4A 5.654 20.000 1 -DEU var_20 C1B CHB C4A C3A 177.299 20.000 1 -DEU var_21 CHB C4A NA CO -21.528 20.000 1 -DEU CONST_11 CHB C4A C3A CMA 0.000 0.000 0 -DEU var_22 C4A C3A CMA HMA1 179.984 20.000 1 -DEU var_23 ND CO NC C1C -139.478 20.000 1 -DEU var_24 CO NC C1C CHC 19.024 20.000 1 -DEU CONST_12 NC C1C C2C C3C 0.000 0.000 0 -DEU var_25 NC C1C CHC C4B -9.023 20.000 1 -DEU var_26 C1C CHC C4B C3B -178.970 20.000 1 -DEU var_27 CHC C4B NB CO 23.099 20.000 1 -DEU CONST_13 CHC C4B C3B CMB 0.000 0.000 0 -DEU CONST_14 C4B C3B C2B C1B 0.000 0.000 0 -DEU var_28 C4B C3B CMB HMB1 179.965 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DEU chir_01 NA C4A C1A CO positiv -DEU chir_02 NB C1B C4B CO positiv -DEU chir_03 NC C1C C4C CO negativ -DEU chir_04 ND C1D C4D CO positiv +DEU sp2_sp3_1 C2B C3B CMB HMB1 150.000 20.0 6 +DEU const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 +DEU const_sp2_sp2_4 CAA C2A C3A CMA 0.000 0.0 1 +DEU const_55 NA C1A C2A C3A 0.000 0.0 1 +DEU const_58 CHA C1A C2A CAA 0.000 0.0 1 +DEU const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 +DEU const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 +DEU const_sp2_sp2_9 C3A C4A NA C1A 0.000 0.0 1 +DEU sp2_sp2_59 C3A C4A CHB C1B 180.000 5.0 2 +DEU sp2_sp2_62 NA C4A CHB HHB 180.000 5.0 2 +DEU const_11 C2A C1A NA C4A 0.000 0.0 1 +DEU sp2_sp2_63 C2A C1A CHA C4D 180.000 5.0 2 +DEU sp2_sp2_66 NA C1A CHA HHA 180.000 5.0 2 +DEU sp2_sp2_67 C2B C1B CHB C4A 180.000 5.0 2 +DEU sp2_sp2_70 NB C1B CHB HHB 180.000 5.0 2 +DEU const_13 NB C1B C2B C3B 0.000 0.0 1 +DEU const_16 CHB C1B C2B H2B 0.000 0.0 1 +DEU const_71 C2B C1B NB C4B 0.000 0.0 1 +DEU const_17 C1B C2B C3B C4B 0.000 0.0 1 +DEU const_20 H2B C2B C3B CMB 0.000 0.0 1 +DEU sp2_sp3_7 C2C C3C CMC HMC1 150.000 20.0 6 +DEU const_21 C2B C3B C4B NB 0.000 0.0 1 +DEU const_24 CMB C3B C4B CHC 0.000 0.0 1 +DEU const_25 C3B C4B NB C1B 0.000 0.0 1 +DEU sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +DEU sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +DEU sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +DEU sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +DEU const_27 NC C1C C2C C3C 0.000 0.0 1 +DEU const_30 CHC C1C C2C H2C 0.000 0.0 1 +DEU const_81 C2C C1C NC C4C 0.000 0.0 1 +DEU const_31 C1C C2C C3C C4C 0.000 0.0 1 +DEU const_34 H2C C2C C3C CMC 0.000 0.0 1 +DEU const_35 C2C C3C C4C NC 0.000 0.0 1 +DEU const_38 CMC C3C C4C CHD 0.000 0.0 1 +DEU const_39 C3C C4C NC C1C 0.000 0.0 1 +DEU sp2_sp2_83 C3C C4C CHD C1D 180.000 5.0 2 +DEU sp2_sp2_86 NC C4C CHD HHD 180.000 5.0 2 +DEU sp2_sp2_87 C2D C1D CHD C4C 180.000 5.0 2 +DEU sp2_sp2_90 ND C1D CHD HHD 180.000 5.0 2 +DEU sp2_sp3_13 C2A C3A CMA HMA1 150.000 20.0 6 +DEU const_41 ND C1D C2D C3D 0.000 0.0 1 +DEU const_44 CHD C1D C2D CMD 0.000 0.0 1 +DEU const_91 C2D C1D ND C4D 0.000 0.0 1 +DEU const_45 C1D C2D C3D C4D 0.000 0.0 1 +DEU const_48 CMD C2D C3D CAD 0.000 0.0 1 +DEU const_49 C2D C3D C4D ND 0.000 0.0 1 +DEU const_52 CAD C3D C4D CHA 0.000 0.0 1 +DEU const_53 C3D C4D ND C1D 0.000 0.0 1 +DEU sp2_sp2_93 C3D C4D CHA C1A 180.000 5.0 2 +DEU sp2_sp2_96 ND C4D CHA HHA 180.000 5.0 2 +DEU sp2_sp3_19 C1D C2D CMD HMD1 150.000 20.0 6 +DEU sp2_sp3_26 C3A C2A CAA CBA -90.000 20.0 6 +DEU sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +DEU sp2_sp3_32 O1A CGA CBA CAA 120.000 20.0 6 +DEU sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +DEU sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +DEU sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DEU plan-1 CGA 0.020 -DEU plan-1 CBA 0.020 -DEU plan-1 O1A 0.020 -DEU plan-1 O2A 0.020 -DEU plan-2 CGD 0.020 -DEU plan-2 CBD 0.020 -DEU plan-2 O1D 0.020 -DEU plan-2 O2D 0.020 -DEU plan-3 C2A 0.020 -DEU plan-3 CAA 0.020 -DEU plan-3 C3A 0.020 -DEU plan-3 C1A 0.020 -DEU plan-3 C4A 0.020 -DEU plan-3 NA 0.020 -DEU plan-3 CMA 0.020 -DEU plan-3 CHB 0.020 -DEU plan-3 CHA 0.020 -DEU plan-3 HHB 0.020 -DEU plan-3 HHA 0.020 -DEU plan-4 CHB 0.020 -DEU plan-4 C4A 0.020 -DEU plan-4 C1B 0.020 -DEU plan-4 HHB 0.020 -DEU plan-5 C1B 0.020 -DEU plan-5 CHB 0.020 -DEU plan-5 C2B 0.020 -DEU plan-5 NB 0.020 -DEU plan-5 C3B 0.020 -DEU plan-5 C4B 0.020 -DEU plan-5 H2B 0.020 -DEU plan-5 CMB 0.020 -DEU plan-5 CHC 0.020 -DEU plan-5 HHB 0.020 -DEU plan-5 HHC 0.020 -DEU plan-6 CHC 0.020 -DEU plan-6 C4B 0.020 -DEU plan-6 C1C 0.020 -DEU plan-6 HHC 0.020 -DEU plan-7 C1C 0.020 -DEU plan-7 CHC 0.020 -DEU plan-7 C2C 0.020 -DEU plan-7 NC 0.020 -DEU plan-7 C3C 0.020 -DEU plan-7 C4C 0.020 -DEU plan-7 H2C 0.020 -DEU plan-7 CMC 0.020 -DEU plan-7 CHD 0.020 -DEU plan-7 HHC 0.020 -DEU plan-7 HHD 0.020 -DEU plan-8 CHD 0.020 -DEU plan-8 C4C 0.020 -DEU plan-8 C1D 0.020 -DEU plan-8 HHD 0.020 -DEU plan-9 C1D 0.020 -DEU plan-9 CHD 0.020 -DEU plan-9 C2D 0.020 -DEU plan-9 ND 0.020 -DEU plan-9 C3D 0.020 -DEU plan-9 C4D 0.020 -DEU plan-9 CMD 0.020 -DEU plan-9 CAD 0.020 -DEU plan-9 CHA 0.020 -DEU plan-9 HHD 0.020 -DEU plan-9 HHA 0.020 -DEU plan-10 CHA 0.020 +DEU plan-1 C1A 0.020 +DEU plan-1 C2A 0.020 +DEU plan-1 C3A 0.020 +DEU plan-1 C4A 0.020 +DEU plan-1 CAA 0.020 +DEU plan-1 CHA 0.020 +DEU plan-1 CHB 0.020 +DEU plan-1 CMA 0.020 +DEU plan-1 NA 0.020 +DEU plan-2 C1B 0.020 +DEU plan-2 C2B 0.020 +DEU plan-2 C3B 0.020 +DEU plan-2 C4B 0.020 +DEU plan-2 CHB 0.020 +DEU plan-2 CHC 0.020 +DEU plan-2 CMB 0.020 +DEU plan-2 H2B 0.020 +DEU plan-2 NB 0.020 +DEU plan-3 C1C 0.020 +DEU plan-3 C2C 0.020 +DEU plan-3 C3C 0.020 +DEU plan-3 C4C 0.020 +DEU plan-3 CHC 0.020 +DEU plan-3 CHD 0.020 +DEU plan-3 CMC 0.020 +DEU plan-3 H2C 0.020 +DEU plan-3 NC 0.020 +DEU plan-4 C1D 0.020 +DEU plan-4 C2D 0.020 +DEU plan-4 C3D 0.020 +DEU plan-4 C4D 0.020 +DEU plan-4 CAD 0.020 +DEU plan-4 CHA 0.020 +DEU plan-4 CHD 0.020 +DEU plan-4 CMD 0.020 +DEU plan-4 ND 0.020 +DEU plan-5 CBA 0.020 +DEU plan-5 CGA 0.020 +DEU plan-5 O1A 0.020 +DEU plan-5 O2A 0.020 +DEU plan-6 CBD 0.020 +DEU plan-6 CGD 0.020 +DEU plan-6 O1D 0.020 +DEU plan-6 O2D 0.020 +DEU plan-7 C1B 0.020 +DEU plan-7 C4A 0.020 +DEU plan-7 CHB 0.020 +DEU plan-7 HHB 0.020 +DEU plan-8 C1C 0.020 +DEU plan-8 C4B 0.020 +DEU plan-8 CHC 0.020 +DEU plan-8 HHC 0.020 +DEU plan-9 C1D 0.020 +DEU plan-9 C4C 0.020 +DEU plan-9 CHD 0.020 +DEU plan-9 HHD 0.020 DEU plan-10 C1A 0.020 DEU plan-10 C4D 0.020 +DEU plan-10 CHA 0.020 DEU plan-10 HHA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DEU ring-1 C2A YES +DEU ring-1 C3A YES +DEU ring-1 C4A YES +DEU ring-1 NA YES +DEU ring-1 C1A YES +DEU ring-2 C1B YES +DEU ring-2 C2B YES +DEU ring-2 C3B YES +DEU ring-2 C4B YES +DEU ring-2 NB YES +DEU ring-3 C1C YES +DEU ring-3 C2C YES +DEU ring-3 C3C YES +DEU ring-3 C4C YES +DEU ring-3 NC YES +DEU ring-4 C1D YES +DEU ring-4 C2D YES +DEU ring-4 C3D YES +DEU ring-4 C4D YES +DEU ring-4 ND YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DEU acedrg 290 "dictionary generator" +DEU acedrg_database 12 "data source" +DEU rdkit 2019.09.1 "Chemoinformatics tool" +DEU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DEU servalcat 0.4.62 'optimization tool' diff --git a/d/DHE.cif b/d/DHE.cif index 6ecc4db8fe..52201bd925 100644 --- a/d/DHE.cif +++ b/d/DHE.cif @@ -7,95 +7,97 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DHE DHE 'HEME D ' NON-POLYMER 77 49 . +DHE DHE "HEME D" NON-POLYMER 76 48 . data_comp_DHE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DHE O2D O OC -0.500 0.967 1.367 22.151 -DHE CGD C C 0.000 0.333 2.255 21.543 -DHE O1D O OC -0.500 -0.666 2.019 20.83 -DHE CBD C CH2 0.000 0.805 3.682 21.663 -DHE HBD1 H H 0.000 0.898 3.931 22.615 -DHE HBD2 H H 0.000 0.147 4.286 21.239 -DHE CAD C CH2 0.000 2.143 3.815 20.955 -DHE HAD1 H H 0.000 2.878 3.562 21.566 -DHE HAD2 H H 0.000 2.277 4.748 20.656 -DHE C3D C CR5 0.000 2.118 2.893 19.77 -DHE C2D C CR5 0.000 2.871 1.66 19.553 -DHE CMD C CH3 0.000 3.878 1.011 20.455 -DHE HMD3 H H 0.000 3.461 0.23 20.895 -DHE HMD2 H H 0.000 4.655 0.716 19.92 -DHE HMD1 H H 0.000 4.169 1.663 21.14 -DHE C1D C CR5 0.000 2.393 1.22 18.223 -DHE CHD C C1 0.000 2.929 -0.009 17.625 -DHE HHD H H 0.000 3.594 -0.508 18.135 -DHE C4D C CR5 0.000 1.3 2.997 18.544 -DHE CHA C C1 0.000 0.378 4.119 18.362 -DHE HHA H H 0.000 0.319 4.783 19.073 -DHE ND N NR5 0.000 1.468 2.014 17.635 -DHE FE FE FE 0.000 0.522 1.773 15.766 -DHE NB N NR5 0.000 -0.402 1.459 13.901 -DHE C4B C CR5 0.000 -0.189 0.432 13.016 -DHE C3B C CT 0.000 -0.961 0.38 11.724 -DHE CGB C CH3 0.000 -0.056 0.542 10.516 -DHE HGB3 H H 0.000 -0.604 0.524 9.693 -DHE HGB2 H H 0.000 0.413 1.411 10.583 -DHE HGB1 H H 0.000 0.608 -0.191 10.495 -DHE CAB C CH2 0.000 -1.926 -0.796 11.692 -DHE HAB1 H H 0.000 -2.767 -0.516 11.252 -DHE HAB2 H H 0.000 -2.14 -1.058 12.622 -DHE CBB C C 0.000 -1.348 -1.98 10.958 -DHE O2B O OC -0.500 -0.871 -2.918 11.631 -DHE O1B O OC -0.500 -1.376 -1.983 9.71 -DHE C2B C CR5 0.000 -1.682 1.61 12.021 -DHE OMB O O 0.000 -2.554 2.11 11.223 -DHE C1B C CR5 0.000 -1.342 2.219 13.301 -DHE CHB C C1 0.000 -1.914 3.45 13.853 -DHE HHB H H 0.000 -2.592 3.924 13.336 -DHE NC N NR5 0.000 1.622 0.009 15.475 -DHE C4C C CR5 0.000 2.538 -0.55 16.32 -DHE C3C C CT 0.000 3.226 -1.83 15.94 -DHE CGC C CH3 0.000 4.72 -1.632 15.78 -DHE HGC3 H H 0.000 5.093 -2.377 15.247 -DHE HGC2 H H 0.000 4.883 -0.773 15.318 -DHE HGC1 H H 0.000 5.141 -1.616 16.674 -DHE CAC C CH2 0.000 2.843 -2.959 16.879 -DHE HAC1 H H 0.000 3.465 -2.971 17.648 -DHE HAC2 H H 0.000 2.91 -3.824 16.405 -DHE CBC C C 0.000 1.431 -2.746 17.367 -DHE O2C O OC -0.500 0.487 -2.961 16.577 -DHE O1C O OC -0.500 1.264 -2.357 18.542 -DHE C2C C CR5 0.000 2.53 -1.916 14.664 -DHE OMC O O 0.000 2.719 -2.875 13.833 -DHE C1C C CR5 0.000 1.591 -0.827 14.415 -DHE CHC C C1 0.000 0.757 -0.672 13.219 -DHE HHC H H 0.000 0.83 -1.348 12.522 -DHE NA N NT 0.000 -0.52 3.416 16.038 -DHE C4A C CR5 0.000 -1.518 3.995 15.155 -DHE C3A C CR5 0.000 -2.105 5.23 15.736 -DHE CMA C CH3 0.000 -3.159 6.109 15.129 -DHE HMA3 H H 0.000 -3.986 5.582 15.001 -DHE HMA2 H H 0.000 -3.338 6.869 15.735 -DHE HMA1 H H 0.000 -2.841 6.444 14.255 -DHE C2A C CR5 0.000 -1.433 5.423 17.044 -DHE C1A C CR5 0.000 -0.481 4.295 17.189 -DHE CAA C CH2 0.000 -1.68 6.531 18.028 -DHE HAA1 H H 0.000 -1.88 7.372 17.548 -DHE HAA2 H H 0.000 -0.884 6.665 18.599 -DHE CBA C CH2 0.000 -2.866 6.121 18.88 -DHE HBA1 H H 0.000 -3.57 5.741 18.298 -DHE HBA2 H H 0.000 -3.232 6.91 19.349 -DHE CGA C C 0.000 -2.411 5.088 19.878 -DHE O1A O OC -0.500 -2.438 3.884 19.547 -DHE O2A O OC -0.500 -2.022 5.482 20.997 +DHE FE FE FE FE 2.00 -0.652 15.616 82.532 +DHE CHA CHA C C1 0 -3.109 13.597 81.314 +DHE CHB CHB C C1 0 0.542 16.107 79.409 +DHE CHC CHC C C1 0 1.956 17.523 83.781 +DHE CHD CHD C C1 0 -1.964 15.424 85.667 +DHE NA NA N NRD5 -1 -1.189 14.911 80.622 +DHE C1A C1A C CR5 0 -2.290 14.181 80.331 +DHE C2A C2A C CR5 0 -2.457 14.161 78.959 +DHE C3A C3A C CR5 0 -1.423 14.872 78.410 +DHE C4A C4A C CR5 0 -0.652 15.334 79.448 +DHE CMA CMA C CH3 0 -1.193 15.100 76.939 +DHE CAA CAA C CH2 0 -3.561 13.459 78.211 +DHE CBA CBA C CH2 0 -3.246 12.003 77.880 +DHE CGA CGA C C 0 -4.445 11.182 77.413 +DHE O1A O1A O O 0 -4.766 11.247 76.208 +DHE O2A O2A O OC -1 -5.044 10.487 78.260 +DHE NB NB N NRD5 0 1.164 16.373 81.788 +DHE C1B C1B C CR5 0 1.403 16.441 80.442 +DHE C2B C2B C CR5 0 2.753 16.855 80.198 +DHE OMB OMB O O 0 3.373 16.779 79.153 +DHE C3B C3B C CT 0 3.295 17.401 81.513 +DHE CGB CGB C CH3 0 3.547 18.915 81.341 +DHE CAB CAB C CH2 0 4.596 16.668 81.940 +DHE CBB CBB C C 0 4.480 15.163 82.126 +DHE O1B O1B O O 0 4.169 14.753 83.263 +DHE O2B O2B O OC -1 4.710 14.447 81.128 +DHE C4B C4B C CR5 0 2.095 17.091 82.401 +DHE NC NC N NRD5 0 -0.249 16.514 84.361 +DHE C1C C1C C CR5 0 0.855 17.320 84.622 +DHE C2C C2C C CR5 0 0.723 17.975 85.880 +DHE OMC OMC O O 0 1.417 18.873 86.324 +DHE C3C C3C C CT 0 -0.470 17.337 86.581 +DHE CGC CGC C CH3 0 -1.535 18.424 86.845 +DHE CAC CAC C CH2 0 0.002 16.694 87.916 +DHE CBC CBC C C 0 1.010 15.563 87.784 +DHE O1C O1C O O 0 0.553 14.411 87.634 +DHE O2C O2C O OC -1 2.220 15.869 87.838 +DHE C4C C4C C CR5 0 -0.917 16.359 85.496 +DHE ND ND N NRD5 -1 -2.334 14.668 83.358 +DHE C1D C1D C CR5 0 -2.647 14.614 84.680 +DHE C2D C2D C CR5 0 -3.667 13.712 84.861 +DHE C3D C3D C CR5 0 -3.978 13.195 83.632 +DHE C4D C4D C CR5 0 -3.149 13.801 82.707 +DHE CMD CMD C CH3 0 -4.322 13.335 86.165 +DHE CAD CAD C CH2 0 -5.040 12.167 83.333 +DHE CBD CBD C CH2 0 -6.392 12.773 82.966 +DHE CGD CGD C C 0 -7.519 11.759 82.796 +DHE O1D O1D O O 0 -8.277 11.557 83.768 +DHE O2D O2D O OC -1 -7.627 11.182 81.693 +DHE HHA HHA H H 0 -3.761 12.997 80.979 +DHE HHB HHB H H 0 0.852 16.382 78.554 +DHE HHC HHC H H 0 2.668 18.026 84.137 +DHE HHD HHD H H 0 -2.295 15.336 86.546 +DHE HMA1 HMA1 H H 0 -0.577 15.837 76.807 +DHE HMA2 HMA2 H H 0 -2.032 15.318 76.503 +DHE HMA3 HMA3 H H 0 -0.822 14.297 76.539 +DHE HAA1 HAA1 H H 0 -3.758 13.938 77.376 +DHE HAA2 HAA2 H H 0 -4.385 13.487 78.745 +DHE HBA1 HBA1 H H 0 -2.865 11.572 78.679 +DHE HBA2 HBA2 H H 0 -2.558 11.980 77.176 +DHE HGB1 HGB1 H H 0 4.220 19.060 80.656 +DHE HGB2 HGB2 H H 0 3.854 19.294 82.182 +DHE HGB3 HGB3 H H 0 2.721 19.352 81.076 +DHE HAB1 HAB1 H H 0 4.906 17.058 82.780 +DHE HAB2 HAB2 H H 0 5.282 16.843 81.267 +DHE HGC1 HGC1 H H 0 -1.160 19.121 87.409 +DHE HGC2 HGC2 H H 0 -2.305 18.029 87.287 +DHE HGC3 HGC3 H H 0 -1.816 18.812 86.000 +DHE HAC1 HAC1 H H 0 -0.783 16.352 88.387 +DHE HAC2 HAC2 H H 0 0.394 17.394 88.471 +DHE HMD1 HMD1 H H 0 -5.276 13.215 86.035 +DHE HMD2 HMD2 H H 0 -4.184 14.035 86.822 +DHE HMD3 HMD3 H H 0 -3.936 12.507 86.494 +DHE HAD1 HAD1 H H 0 -5.159 11.575 84.107 +DHE HAD2 HAD2 H H 0 -4.741 11.596 82.592 +DHE HBD1 HBD1 H H 0 -6.294 13.276 82.124 +DHE HBD2 HBD2 H H 0 -6.651 13.416 83.665 loop_ _chem_comp_tree.comp_id @@ -103,185 +105,267 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DHE O2D n/a CGD START -DHE CGD O2D CBD . -DHE O1D CGD . . -DHE CBD CGD CAD . -DHE HBD1 CBD . . -DHE HBD2 CBD . . -DHE CAD CBD C3D . -DHE HAD1 CAD . . -DHE HAD2 CAD . . -DHE C3D CAD C4D . -DHE C2D C3D C1D . -DHE CMD C2D HMD1 . -DHE HMD3 CMD . . -DHE HMD2 CMD . . -DHE HMD1 CMD . . -DHE C1D C2D CHD . -DHE CHD C1D HHD . -DHE HHD CHD . . -DHE C4D C3D ND . -DHE CHA C4D HHA . -DHE HHA CHA . . -DHE ND C4D FE . -DHE FE ND NA . -DHE NB FE C4B . -DHE C4B NB C3B . -DHE C3B C4B C2B . -DHE CGB C3B HGB1 . -DHE HGB3 CGB . . -DHE HGB2 CGB . . -DHE HGB1 CGB . . -DHE CAB C3B CBB . -DHE HAB1 CAB . . -DHE HAB2 CAB . . -DHE CBB CAB O1B . -DHE O2B CBB . . -DHE O1B CBB . . -DHE C2B C3B C1B . -DHE OMB C2B . . -DHE C1B C2B CHB . -DHE CHB C1B HHB . -DHE HHB CHB . . -DHE NC FE C4C . -DHE C4C NC C3C . -DHE C3C C4C C2C . -DHE CGC C3C HGC1 . -DHE HGC3 CGC . . -DHE HGC2 CGC . . -DHE HGC1 CGC . . -DHE CAC C3C CBC . -DHE HAC1 CAC . . -DHE HAC2 CAC . . -DHE CBC CAC O1C . -DHE O2C CBC . . -DHE O1C CBC . . -DHE C2C C3C C1C . -DHE OMC C2C . . -DHE C1C C2C CHC . -DHE CHC C1C HHC . -DHE HHC CHC . . -DHE NA FE C4A . -DHE C4A NA C3A . -DHE C3A C4A C2A . -DHE CMA C3A HMA1 . -DHE HMA3 CMA . . -DHE HMA2 CMA . . -DHE HMA1 CMA . . -DHE C2A C3A CAA . -DHE C1A C2A . . -DHE CAA C2A CBA . -DHE HAA1 CAA . . -DHE HAA2 CAA . . -DHE CBA CAA CGA . -DHE HBA1 CBA . . -DHE HBA2 CBA . . -DHE CGA CBA O2A . -DHE O1A CGA . . -DHE O2A CGA . END -DHE CHA C1A . ADD -DHE CHB C4A . ADD -DHE CHC C4B . ADD -DHE CHD C4C . ADD -DHE NA C1A . ADD -DHE NB C1B . ADD -DHE NC C1C . ADD -DHE ND C1D . ADD +DHE O2D n/a CGD START +DHE CGD O2D CBD . +DHE O1D CGD . . +DHE CBD CGD CAD . +DHE HBD1 CBD . . +DHE HBD2 CBD . . +DHE CAD CBD C3D . +DHE HAD1 CAD . . +DHE HAD2 CAD . . +DHE C3D CAD C4D . +DHE C2D C3D C1D . +DHE CMD C2D HMD1 . +DHE HMD3 CMD . . +DHE HMD2 CMD . . +DHE HMD1 CMD . . +DHE C1D C2D CHD . +DHE CHD C1D HHD . +DHE HHD CHD . . +DHE C4D C3D ND . +DHE CHA C4D HHA . +DHE HHA CHA . . +DHE ND C4D FE . +DHE FE ND NA . +DHE NB FE C4B . +DHE C4B NB C3B . +DHE C3B C4B C2B . +DHE CGB C3B HGB1 . +DHE HGB3 CGB . . +DHE HGB2 CGB . . +DHE HGB1 CGB . . +DHE CAB C3B CBB . +DHE HAB1 CAB . . +DHE HAB2 CAB . . +DHE CBB CAB O1B . +DHE O2B CBB . . +DHE O1B CBB . . +DHE C2B C3B C1B . +DHE OMB C2B . . +DHE C1B C2B CHB . +DHE CHB C1B HHB . +DHE HHB CHB . . +DHE NC FE C4C . +DHE C4C NC C3C . +DHE C3C C4C C2C . +DHE CGC C3C HGC1 . +DHE HGC3 CGC . . +DHE HGC2 CGC . . +DHE HGC1 CGC . . +DHE CAC C3C CBC . +DHE HAC1 CAC . . +DHE HAC2 CAC . . +DHE CBC CAC O1C . +DHE O2C CBC . . +DHE O1C CBC . . +DHE C2C C3C C1C . +DHE OMC C2C . . +DHE C1C C2C CHC . +DHE CHC C1C HHC . +DHE HHC CHC . . +DHE NA FE C4A . +DHE C4A NA C3A . +DHE C3A C4A C2A . +DHE CMA C3A HMA1 . +DHE HMA3 CMA . . +DHE HMA2 CMA . . +DHE HMA1 CMA . . +DHE C2A C3A CAA . +DHE C1A C2A . . +DHE CAA C2A CBA . +DHE HAA1 CAA . . +DHE HAA2 CAA . . +DHE CBA CAA CGA . +DHE HBA1 CBA . . +DHE HBA2 CBA . . +DHE CGA CBA O2A . +DHE O1A CGA . . +DHE O2A CGA . END +DHE CHA C1A . ADD +DHE CHB C4A . ADD +DHE CHC C4B . ADD +DHE CHD C4C . ADD +DHE NA C1A . ADD +DHE NB C1B . ADD +DHE NC C1C . ADD +DHE ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DHE CHA C(C[5a]C[5a]N[5a])2(H) +DHE CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +DHE CHC C(C[5]C[5]N[5])2(H) +DHE CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +DHE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +DHE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DHE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DHE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DHE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +DHE CMA C(C[5a]C[5a]2)(H)3 +DHE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +DHE CBA C(CC[5a]HH)(COO)(H)2 +DHE CGA C(CCHH)(O)2 +DHE O1A O(CCO) +DHE O2A O(CCO) +DHE NB N[5](C[5]C[5]C)2{1|O<1>,2|C<4>} +DHE C1B C[5](C[5]C[5]O)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +DHE C2B C[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>} +DHE OMB O(C[5]C[5]2) +DHE C3B C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +DHE CGB C(C[5]C[5]2C)(H)3 +DHE CAB C(C[5]C[5]2C)(COO)(H)2 +DHE CBB C(CC[5]HH)(O)2 +DHE O1B O(CCO) +DHE O2B O(CCO) +DHE C4B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|O<1>} +DHE NC N[5](C[5]C[5]C)2{1|O<1>,2|C<4>} +DHE C1C C[5](C[5]C[5]O)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +DHE C2C C[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>} +DHE OMC O(C[5]C[5]2) +DHE C3C C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +DHE CGC C(C[5]C[5]2C)(H)3 +DHE CAC C(C[5]C[5]2C)(COO)(H)2 +DHE CBC C(CC[5]HH)(O)2 +DHE O1C O(CCO) +DHE O2C O(CCO) +DHE C4C C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|O<1>} +DHE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +DHE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +DHE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DHE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DHE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DHE CMD C(C[5a]C[5a]2)(H)3 +DHE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +DHE CBD C(CC[5a]HH)(COO)(H)2 +DHE CGD C(CCHH)(O)2 +DHE O1D O(CCO) +DHE O2D O(CCO) +DHE HHA H(CC[5a]2) +DHE HHB H(CC[5a]C[5]) +DHE HHC H(CC[5]2) +DHE HHD H(CC[5a]C[5]) +DHE HMA1 H(CC[5a]HH) +DHE HMA2 H(CC[5a]HH) +DHE HMA3 H(CC[5a]HH) +DHE HAA1 H(CC[5a]CH) +DHE HAA2 H(CC[5a]CH) +DHE HBA1 H(CCCH) +DHE HBA2 H(CCCH) +DHE HGB1 H(CC[5]HH) +DHE HGB2 H(CC[5]HH) +DHE HGB3 H(CC[5]HH) +DHE HAB1 H(CC[5]CH) +DHE HAB2 H(CC[5]CH) +DHE HGC1 H(CC[5]HH) +DHE HGC2 H(CC[5]HH) +DHE HGC3 H(CC[5]HH) +DHE HAC1 H(CC[5]CH) +DHE HAC2 H(CC[5]CH) +DHE HMD1 H(CC[5a]HH) +DHE HMD2 H(CC[5a]HH) +DHE HMD3 H(CC[5a]HH) +DHE HAD1 H(CC[5a]CH) +DHE HAD2 H(CC[5a]CH) +DHE HBD1 H(CCCH) +DHE HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DHE NA FE single 1.945 0.020 1.945 0.020 -DHE NB FE single 2.090 0.020 2.090 0.020 -DHE NC FE single 2.090 0.020 2.090 0.020 -DHE FE ND single 2.090 0.020 2.090 0.020 -DHE CHA C1A double 1.483 0.020 1.483 0.020 -DHE CHA C4D single 1.483 0.020 1.483 0.020 -DHE HHA CHA single 1.082 0.013 0.975 0.010 -DHE CHB C4A double 1.483 0.020 1.483 0.020 -DHE CHB C1B single 1.483 0.020 1.483 0.020 -DHE HHB CHB single 1.082 0.013 0.975 0.010 -DHE CHC C4B double 1.483 0.020 1.483 0.020 -DHE CHC C1C single 1.483 0.020 1.483 0.020 -DHE HHC CHC single 1.082 0.013 0.975 0.010 -DHE CHD C4C double 1.483 0.020 1.483 0.020 -DHE CHD C1D single 1.483 0.020 1.483 0.020 -DHE HHD CHD single 1.082 0.013 0.975 0.010 -DHE NA C1A single 1.455 0.020 1.455 0.020 -DHE C4A NA single 1.455 0.020 1.455 0.020 -DHE C1A C2A single 1.490 0.020 1.490 0.020 -DHE C2A C3A double 1.490 0.020 1.490 0.020 -DHE CAA C2A single 1.510 0.020 1.510 0.020 -DHE C3A C4A single 1.490 0.020 1.490 0.020 -DHE CMA C3A single 1.506 0.020 1.506 0.020 -DHE HMA1 CMA single 1.089 0.010 0.989 0.005 -DHE HMA2 CMA single 1.089 0.010 0.989 0.005 -DHE HMA3 CMA single 1.089 0.010 0.989 0.005 -DHE CBA CAA single 1.524 0.020 1.524 0.020 -DHE HAA1 CAA single 1.089 0.010 0.989 0.005 -DHE HAA2 CAA single 1.089 0.010 0.989 0.005 -DHE CGA CBA single 1.510 0.020 1.510 0.020 -DHE HBA1 CBA single 1.089 0.010 0.989 0.005 -DHE HBA2 CBA single 1.089 0.010 0.989 0.005 -DHE O1A CGA deloc 1.250 0.020 1.250 0.020 -DHE O2A CGA deloc 1.250 0.020 1.250 0.020 -DHE NB C1B double 1.337 0.020 1.337 0.020 -DHE C4B NB single 1.337 0.020 1.337 0.020 -DHE C1B C2B single 1.490 0.020 1.490 0.020 -DHE OMB C2B double 1.285 0.020 1.285 0.020 -DHE C2B C3B single 1.500 0.020 1.500 0.020 -DHE CGB C3B single 1.524 0.020 1.524 0.020 -DHE CAB C3B single 1.524 0.020 1.524 0.020 -DHE C3B C4B single 1.500 0.020 1.500 0.020 -DHE HGB1 CGB single 1.089 0.010 0.989 0.005 -DHE HGB2 CGB single 1.089 0.010 0.989 0.005 -DHE HGB3 CGB single 1.089 0.010 0.989 0.005 -DHE CBB CAB single 1.510 0.020 1.510 0.020 -DHE HAB1 CAB single 1.089 0.010 0.989 0.005 -DHE HAB2 CAB single 1.089 0.010 0.989 0.005 -DHE O1B CBB deloc 1.250 0.020 1.250 0.020 -DHE O2B CBB deloc 1.250 0.020 1.250 0.020 -DHE NC C1C double 1.337 0.020 1.337 0.020 -DHE C4C NC single 1.337 0.020 1.337 0.020 -DHE C1C C2C single 1.490 0.020 1.490 0.020 -DHE OMC C2C double 1.285 0.020 1.285 0.020 -DHE C2C C3C single 1.500 0.020 1.500 0.020 -DHE CGC C3C single 1.524 0.020 1.524 0.020 -DHE CAC C3C single 1.524 0.020 1.524 0.020 -DHE C3C C4C single 1.500 0.020 1.500 0.020 -DHE HGC1 CGC single 1.089 0.010 0.989 0.005 -DHE HGC2 CGC single 1.089 0.010 0.989 0.005 -DHE HGC3 CGC single 1.089 0.010 0.989 0.005 -DHE CBC CAC single 1.510 0.020 1.510 0.020 -DHE HAC1 CAC single 1.089 0.010 0.989 0.005 -DHE HAC2 CAC single 1.089 0.010 0.989 0.005 -DHE O1C CBC deloc 1.250 0.020 1.250 0.020 -DHE O2C CBC deloc 1.250 0.020 1.250 0.020 -DHE ND C1D single 1.337 0.020 1.337 0.020 -DHE ND C4D single 1.337 0.020 1.337 0.020 -DHE C1D C2D double 1.490 0.020 1.490 0.020 -DHE C2D C3D single 1.490 0.020 1.490 0.020 -DHE CMD C2D single 1.506 0.020 1.506 0.020 -DHE C4D C3D double 1.490 0.020 1.490 0.020 -DHE C3D CAD single 1.510 0.020 1.510 0.020 -DHE HMD1 CMD single 1.089 0.010 0.989 0.005 -DHE HMD2 CMD single 1.089 0.010 0.989 0.005 -DHE HMD3 CMD single 1.089 0.010 0.989 0.005 -DHE CAD CBD single 1.524 0.020 1.524 0.020 -DHE HAD1 CAD single 1.089 0.010 0.989 0.005 -DHE HAD2 CAD single 1.089 0.010 0.989 0.005 -DHE CBD CGD single 1.510 0.020 1.510 0.020 -DHE HBD1 CBD single 1.089 0.010 0.989 0.005 -DHE HBD2 CBD single 1.089 0.010 0.989 0.005 -DHE O1D CGD deloc 1.250 0.020 1.250 0.020 -DHE CGD O2D deloc 1.250 0.020 1.250 0.020 +DHE FE NA SING n 2.04 0.09 2.04 0.09 +DHE FE NB SING n 2.04 0.09 2.04 0.09 +DHE FE NC SING n 2.04 0.09 2.04 0.09 +DHE FE ND SING n 2.04 0.09 2.04 0.09 +DHE CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +DHE CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +DHE CHB C4A DOUBLE n 1.411 0.0200 1.411 0.0200 +DHE CHB C1B SINGLE n 1.384 0.0100 1.384 0.0100 +DHE CHC C4B DOUBLE n 1.444 0.0180 1.444 0.0180 +DHE CHC C1C SINGLE n 1.395 0.0200 1.395 0.0200 +DHE CHD C4C DOUBLE n 1.400 0.0200 1.400 0.0200 +DHE CHD C1D SINGLE n 1.435 0.0190 1.435 0.0190 +DHE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +DHE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +DHE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +DHE C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +DHE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +DHE C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +DHE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +DHE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +DHE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +DHE CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +DHE CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +DHE NB C1B DOUBLE n 1.367 0.0100 1.367 0.0100 +DHE NB C4B SINGLE n 1.316 0.0193 1.316 0.0193 +DHE C1B C2B SINGLE n 1.425 0.0200 1.425 0.0200 +DHE C2B OMB DOUBLE n 1.215 0.0101 1.215 0.0101 +DHE C2B C3B SINGLE n 1.523 0.0110 1.523 0.0110 +DHE C3B CGB SINGLE n 1.539 0.0100 1.539 0.0100 +DHE C3B CAB SINGLE n 1.543 0.0119 1.543 0.0119 +DHE C3B C4B SINGLE n 1.520 0.0109 1.520 0.0109 +DHE CAB CBB SINGLE n 1.518 0.0135 1.518 0.0135 +DHE CBB O1B DOUBLE n 1.249 0.0161 1.249 0.0161 +DHE CBB O2B SINGLE n 1.249 0.0161 1.249 0.0161 +DHE NC C1C DOUBLE n 1.386 0.0200 1.386 0.0200 +DHE NC C4C SINGLE n 1.316 0.0193 1.316 0.0193 +DHE C1C C2C SINGLE n 1.425 0.0200 1.425 0.0200 +DHE C2C OMC DOUBLE n 1.215 0.0101 1.215 0.0101 +DHE C2C C3C SINGLE n 1.523 0.0110 1.523 0.0110 +DHE C3C CGC SINGLE n 1.539 0.0100 1.539 0.0100 +DHE C3C CAC SINGLE n 1.543 0.0119 1.543 0.0119 +DHE C3C C4C SINGLE n 1.520 0.0109 1.520 0.0109 +DHE CAC CBC SINGLE n 1.518 0.0135 1.518 0.0135 +DHE CBC O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +DHE CBC O2C SINGLE n 1.249 0.0161 1.249 0.0161 +DHE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +DHE ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +DHE C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +DHE C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +DHE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +DHE C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +DHE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +DHE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +DHE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +DHE CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +DHE CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +DHE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +DHE CHB HHB SINGLE n 1.085 0.0150 0.953 0.0193 +DHE CHC HHC SINGLE n 1.085 0.0150 0.942 0.0200 +DHE CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +DHE CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +DHE CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +DHE CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +DHE CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +DHE CGB HGB1 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CGB HGB2 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CGB HGB3 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CAB HAB1 SINGLE n 1.092 0.0100 0.976 0.0124 +DHE CAB HAB2 SINGLE n 1.092 0.0100 0.976 0.0124 +DHE CGC HGC1 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CGC HGC2 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CGC HGC3 SINGLE n 1.092 0.0100 0.971 0.0172 +DHE CAC HAC1 SINGLE n 1.092 0.0100 0.976 0.0124 +DHE CAC HAC2 SINGLE n 1.092 0.0100 0.976 0.0124 +DHE CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +DHE CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +DHE CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +DHE CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +DHE CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -290,162 +374,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DHE O2D CGD O1D 123.000 3.000 -DHE O2D CGD CBD 118.500 3.000 -DHE O1D CGD CBD 118.500 3.000 -DHE CGD CBD HBD1 109.470 3.000 -DHE CGD CBD HBD2 109.470 3.000 -DHE CGD CBD CAD 109.470 3.000 -DHE HBD1 CBD HBD2 107.900 3.000 -DHE HBD1 CBD CAD 109.470 3.000 -DHE HBD2 CBD CAD 109.470 3.000 -DHE CBD CAD HAD1 109.470 3.000 -DHE CBD CAD HAD2 109.470 3.000 -DHE CBD CAD C3D 109.470 3.000 -DHE HAD1 CAD HAD2 107.900 3.000 -DHE HAD1 CAD C3D 109.470 3.000 -DHE HAD2 CAD C3D 109.470 3.000 -DHE CAD C3D C2D 126.000 3.000 -DHE CAD C3D C4D 126.000 3.000 -DHE C2D C3D C4D 108.000 3.000 -DHE C3D C2D CMD 126.000 3.000 -DHE C3D C2D C1D 108.000 3.000 -DHE CMD C2D C1D 126.000 3.000 -DHE C2D CMD HMD3 109.470 3.000 -DHE C2D CMD HMD2 109.470 3.000 -DHE C2D CMD HMD1 109.470 3.000 -DHE HMD3 CMD HMD2 109.470 3.000 -DHE HMD3 CMD HMD1 109.470 3.000 -DHE HMD2 CMD HMD1 109.470 3.000 -DHE C2D C1D CHD 117.000 3.000 -DHE C2D C1D ND 108.000 3.000 -DHE CHD C1D ND 108.000 3.000 -DHE C1D CHD HHD 120.000 3.000 -DHE C1D CHD C4C 120.000 3.000 -DHE HHD CHD C4C 120.000 3.000 -DHE C3D C4D CHA 117.000 3.000 -DHE C3D C4D ND 108.000 3.000 -DHE CHA C4D ND 108.000 3.000 -DHE C4D CHA HHA 120.000 3.000 -DHE C4D CHA C1A 120.000 3.000 -DHE HHA CHA C1A 120.000 3.000 -DHE C4D ND FE 126.000 3.000 -DHE C4D ND C1D 108.000 3.000 -DHE FE ND C1D 126.000 3.000 -DHE ND FE NB 180.000 3.000 -DHE ND FE NC 90.000 3.000 -DHE ND FE NA 90.000 3.000 -DHE NB FE NC 90.000 3.000 -DHE NB FE NA 90.000 3.000 -DHE NC FE NA 180.000 3.000 -DHE FE NB C4B 126.000 3.000 -DHE FE NB C1B 126.000 3.000 -DHE C4B NB C1B 108.000 3.000 -DHE NB C4B C3B 108.000 3.000 -DHE NB C4B CHC 108.000 3.000 -DHE C3B C4B CHC 108.000 3.000 -DHE C4B C3B CAB 109.470 3.000 -DHE C4B C3B CGB 109.470 3.000 -DHE C4B C3B C2B 109.500 3.000 -DHE CAB C3B CGB 111.000 3.000 -DHE CAB C3B C2B 109.470 3.000 -DHE CGB C3B C2B 109.470 3.000 -DHE C3B CAB HAB1 109.470 3.000 -DHE C3B CAB HAB2 109.470 3.000 -DHE C3B CAB CBB 109.470 3.000 -DHE HAB1 CAB HAB2 107.900 3.000 -DHE HAB1 CAB CBB 109.470 3.000 -DHE HAB2 CAB CBB 109.470 3.000 -DHE CAB CBB O2B 118.500 3.000 -DHE CAB CBB O1B 118.500 3.000 -DHE O2B CBB O1B 123.000 3.000 -DHE C3B CGB HGB3 109.470 3.000 -DHE C3B CGB HGB2 109.470 3.000 -DHE C3B CGB HGB1 109.470 3.000 -DHE HGB3 CGB HGB2 109.470 3.000 -DHE HGB3 CGB HGB1 109.470 3.000 -DHE HGB2 CGB HGB1 109.470 3.000 -DHE C3B C2B OMB 108.000 3.000 -DHE C3B C2B C1B 126.000 3.000 -DHE OMB C2B C1B 108.000 3.000 -DHE C2B C1B CHB 117.000 3.000 -DHE C2B C1B NB 108.000 3.000 -DHE CHB C1B NB 108.000 3.000 -DHE C1B CHB HHB 120.000 3.000 -DHE C1B CHB C4A 120.000 3.000 -DHE HHB CHB C4A 120.000 3.000 -DHE FE NC C4C 126.000 3.000 -DHE FE NC C1C 126.000 3.000 -DHE C4C NC C1C 108.000 3.000 -DHE NC C4C C3C 108.000 3.000 -DHE NC C4C CHD 108.000 3.000 -DHE C3C C4C CHD 108.000 3.000 -DHE C4C C3C CAC 109.470 3.000 -DHE C4C C3C CGC 109.470 3.000 -DHE C4C C3C C2C 109.500 3.000 -DHE CAC C3C CGC 111.000 3.000 -DHE CAC C3C C2C 109.470 3.000 -DHE CGC C3C C2C 109.470 3.000 -DHE C3C CAC HAC1 109.470 3.000 -DHE C3C CAC HAC2 109.470 3.000 -DHE C3C CAC CBC 109.470 3.000 -DHE HAC1 CAC HAC2 107.900 3.000 -DHE HAC1 CAC CBC 109.470 3.000 -DHE HAC2 CAC CBC 109.470 3.000 -DHE CAC CBC O2C 118.500 3.000 -DHE CAC CBC O1C 118.500 3.000 -DHE O2C CBC O1C 123.000 3.000 -DHE C3C CGC HGC3 109.470 3.000 -DHE C3C CGC HGC2 109.470 3.000 -DHE C3C CGC HGC1 109.470 3.000 -DHE HGC3 CGC HGC2 109.470 3.000 -DHE HGC3 CGC HGC1 109.470 3.000 -DHE HGC2 CGC HGC1 109.470 3.000 -DHE C3C C2C OMC 108.000 3.000 -DHE C3C C2C C1C 126.000 3.000 -DHE OMC C2C C1C 108.000 3.000 -DHE C2C C1C CHC 117.000 3.000 -DHE C2C C1C NC 108.000 3.000 -DHE CHC C1C NC 108.000 3.000 -DHE C1C CHC HHC 120.000 3.000 -DHE C1C CHC C4B 120.000 3.000 -DHE HHC CHC C4B 120.000 3.000 -DHE FE NA C4A 109.500 3.000 -DHE FE NA C1A 109.500 3.000 -DHE C4A NA C1A 109.500 3.000 -DHE NA C4A C3A 108.000 3.000 -DHE NA C4A CHB 108.000 3.000 -DHE C3A C4A CHB 117.000 3.000 -DHE C4A C3A CMA 126.000 3.000 -DHE C4A C3A C2A 108.000 3.000 -DHE CMA C3A C2A 126.000 3.000 -DHE C3A CMA HMA3 109.470 3.000 -DHE C3A CMA HMA2 109.470 3.000 -DHE C3A CMA HMA1 109.470 3.000 -DHE HMA3 CMA HMA2 109.470 3.000 -DHE HMA3 CMA HMA1 109.470 3.000 -DHE HMA2 CMA HMA1 109.470 3.000 -DHE C3A C2A C1A 108.000 3.000 -DHE C3A C2A CAA 126.000 3.000 -DHE C1A C2A CAA 126.000 3.000 -DHE C2A C1A CHA 117.000 3.000 -DHE C2A C1A NA 108.000 3.000 -DHE CHA C1A NA 108.000 3.000 -DHE C2A CAA HAA1 109.470 3.000 -DHE C2A CAA HAA2 109.470 3.000 -DHE C2A CAA CBA 109.470 3.000 -DHE HAA1 CAA HAA2 107.900 3.000 -DHE HAA1 CAA CBA 109.470 3.000 -DHE HAA2 CAA CBA 109.470 3.000 -DHE CAA CBA HBA1 109.470 3.000 -DHE CAA CBA HBA2 109.470 3.000 -DHE CAA CBA CGA 109.470 3.000 -DHE HBA1 CBA HBA2 107.900 3.000 -DHE HBA1 CBA CGA 109.470 3.000 -DHE HBA2 CBA CGA 109.470 3.000 -DHE CBA CGA O1A 118.500 3.000 -DHE CBA CGA O2A 118.500 3.000 -DHE O1A CGA O2A 123.000 3.000 +DHE C1A CHA C4D 124.237 3.00 +DHE C1A CHA HHA 117.882 3.00 +DHE C4D CHA HHA 117.882 3.00 +DHE C4A CHB C1B 128.448 1.50 +DHE C4A CHB HHB 116.610 3.00 +DHE C1B CHB HHB 114.942 3.00 +DHE C4B CHC C1C 124.350 3.00 +DHE C4B CHC HHC 117.926 2.75 +DHE C1C CHC HHC 117.724 3.00 +DHE C4C CHD C1D 126.159 3.00 +DHE C4C CHD HHD 116.964 1.50 +DHE C1D CHD HHD 116.878 3.00 +DHE C1A NA C4A 105.249 3.00 +DHE CHA C1A NA 122.751 3.00 +DHE CHA C1A C2A 128.506 3.00 +DHE NA C1A C2A 108.743 1.50 +DHE C1A C2A C3A 108.632 3.00 +DHE C1A C2A CAA 125.377 3.00 +DHE C3A C2A CAA 125.990 1.50 +DHE C2A C3A C4A 108.632 3.00 +DHE C2A C3A CMA 124.744 3.00 +DHE C4A C3A CMA 126.624 1.50 +DHE CHB C4A NA 122.751 3.00 +DHE CHB C4A C3A 128.506 3.00 +DHE NA C4A C3A 108.743 1.50 +DHE C3A CMA HMA1 109.572 1.50 +DHE C3A CMA HMA2 109.572 1.50 +DHE C3A CMA HMA3 109.572 1.50 +DHE HMA1 CMA HMA2 109.322 1.87 +DHE HMA1 CMA HMA3 109.322 1.87 +DHE HMA2 CMA HMA3 109.322 1.87 +DHE C2A CAA CBA 113.932 3.00 +DHE C2A CAA HAA1 109.001 1.50 +DHE C2A CAA HAA2 109.001 1.50 +DHE CBA CAA HAA1 108.631 1.50 +DHE CBA CAA HAA2 108.631 1.50 +DHE HAA1 CAA HAA2 107.419 2.31 +DHE CAA CBA CGA 114.716 3.00 +DHE CAA CBA HBA1 108.790 1.50 +DHE CAA CBA HBA2 108.790 1.50 +DHE CGA CBA HBA1 108.586 1.50 +DHE CGA CBA HBA2 108.586 1.50 +DHE HBA1 CBA HBA2 107.505 1.50 +DHE CBA CGA O1A 117.968 3.00 +DHE CBA CGA O2A 117.968 3.00 +DHE O1A CGA O2A 124.063 1.82 +DHE C1B NB C4B 106.295 3.00 +DHE CHB C1B NB 127.878 1.83 +DHE CHB C1B C2B 121.595 1.50 +DHE NB C1B C2B 110.526 1.50 +DHE C1B C2B OMB 126.517 1.50 +DHE C1B C2B C3B 109.148 3.00 +DHE OMB C2B C3B 124.335 1.91 +DHE C2B C3B CGB 110.148 2.99 +DHE C2B C3B CAB 109.558 3.00 +DHE C2B C3B C4B 102.847 3.00 +DHE CGB C3B CAB 109.479 1.51 +DHE CGB C3B C4B 112.221 2.04 +DHE CAB C3B C4B 111.549 3.00 +DHE C3B CGB HGB1 109.469 1.50 +DHE C3B CGB HGB2 109.469 1.50 +DHE C3B CGB HGB3 109.469 1.50 +DHE HGB1 CGB HGB2 109.332 1.58 +DHE HGB1 CGB HGB3 109.332 1.58 +DHE HGB2 CGB HGB3 109.332 1.58 +DHE C3B CAB CBB 112.827 3.00 +DHE C3B CAB HAB1 108.123 1.50 +DHE C3B CAB HAB2 108.123 1.50 +DHE CBB CAB HAB1 108.667 1.50 +DHE CBB CAB HAB2 108.667 1.50 +DHE HAB1 CAB HAB2 107.489 1.50 +DHE CAB CBB O1B 117.000 3.00 +DHE CAB CBB O2B 117.000 3.00 +DHE O1B CBB O2B 125.999 3.00 +DHE CHC C4B NB 122.534 3.00 +DHE CHC C4B C3B 124.177 3.00 +DHE NB C4B C3B 113.289 1.50 +DHE C1C NC C4C 106.295 3.00 +DHE CHC C1C NC 125.820 3.00 +DHE CHC C1C C2C 122.691 3.00 +DHE NC C1C C2C 111.489 1.50 +DHE C1C C2C OMC 126.517 1.50 +DHE C1C C2C C3C 109.148 3.00 +DHE OMC C2C C3C 124.335 1.91 +DHE C2C C3C CGC 110.148 2.99 +DHE C2C C3C CAC 109.558 3.00 +DHE C2C C3C C4C 102.847 3.00 +DHE CGC C3C CAC 109.479 1.51 +DHE CGC C3C C4C 112.221 2.04 +DHE CAC C3C C4C 111.549 3.00 +DHE C3C CGC HGC1 109.469 1.50 +DHE C3C CGC HGC2 109.469 1.50 +DHE C3C CGC HGC3 109.469 1.50 +DHE HGC1 CGC HGC2 109.332 1.58 +DHE HGC1 CGC HGC3 109.332 1.58 +DHE HGC2 CGC HGC3 109.332 1.58 +DHE C3C CAC CBC 112.827 3.00 +DHE C3C CAC HAC1 108.123 1.50 +DHE C3C CAC HAC2 108.123 1.50 +DHE CBC CAC HAC1 108.667 1.50 +DHE CBC CAC HAC2 108.667 1.50 +DHE HAC1 CAC HAC2 107.489 1.50 +DHE CAC CBC O1C 117.000 3.00 +DHE CAC CBC O2C 117.000 3.00 +DHE O1C CBC O2C 125.999 3.00 +DHE CHD C4C NC 123.805 1.50 +DHE CHD C4C C3C 123.542 3.00 +DHE NC C4C C3C 112.653 1.50 +DHE C1D ND C4D 105.249 3.00 +DHE CHD C1D ND 122.751 3.00 +DHE CHD C1D C2D 128.506 3.00 +DHE ND C1D C2D 108.743 1.50 +DHE C1D C2D C3D 108.632 3.00 +DHE C1D C2D CMD 126.624 1.50 +DHE C3D C2D CMD 124.744 3.00 +DHE C2D C3D C4D 108.632 3.00 +DHE C2D C3D CAD 125.990 1.50 +DHE C4D C3D CAD 125.377 3.00 +DHE CHA C4D ND 122.751 3.00 +DHE CHA C4D C3D 128.506 3.00 +DHE ND C4D C3D 108.743 1.50 +DHE C2D CMD HMD1 109.572 1.50 +DHE C2D CMD HMD2 109.572 1.50 +DHE C2D CMD HMD3 109.572 1.50 +DHE HMD1 CMD HMD2 109.322 1.87 +DHE HMD1 CMD HMD3 109.322 1.87 +DHE HMD2 CMD HMD3 109.322 1.87 +DHE C3D CAD CBD 113.932 3.00 +DHE C3D CAD HAD1 109.001 1.50 +DHE C3D CAD HAD2 109.001 1.50 +DHE CBD CAD HAD1 108.631 1.50 +DHE CBD CAD HAD2 108.631 1.50 +DHE HAD1 CAD HAD2 107.419 2.31 +DHE CAD CBD CGD 114.716 3.00 +DHE CAD CBD HBD1 108.790 1.50 +DHE CAD CBD HBD2 108.790 1.50 +DHE CGD CBD HBD1 108.586 1.50 +DHE CGD CBD HBD2 108.586 1.50 +DHE HBD1 CBD HBD2 107.505 1.50 +DHE CBD CGD O1D 117.968 3.00 +DHE CBD CGD O2D 117.968 3.00 +DHE O1D CGD O2D 124.063 1.82 +DHE NA FE NB 90.0 5.0 +DHE NA FE ND 90.0 5.0 +DHE NA FE NC 180.0 5.0 +DHE NB FE ND 180.0 5.0 +DHE NB FE NC 90.0 5.0 +DHE ND FE NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -457,52 +533,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DHE var_1 O2D CGD CBD CAD -18.919 20.000 3 -DHE var_2 CGD CBD CAD C3D 178.276 20.000 3 -DHE var_3 CBD CAD C3D C4D -136.421 20.000 2 -DHE CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -DHE var_4 C3D C2D CMD HMD1 0.907 20.000 1 -DHE CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -DHE var_5 C2D C1D CHD C4C 180.000 20.000 1 -DHE var_6 C1D CHD C4C NC 0.000 20.000 1 -DHE CONST_3 CAD C3D C4D ND 180.000 0.000 0 -DHE var_7 C3D C4D CHA C1A 180.000 20.000 1 -DHE var_8 C4D CHA C1A C2A 180.000 20.000 1 -DHE CONST_4 C3D C4D ND FE 180.000 0.000 0 -DHE CONST_5 C4D ND C1D C2D 0.000 0.000 0 -DHE var_9 C1D ND FE NC 0.000 20.000 1 -DHE var_10 C4B NB FE NC 0.000 20.000 1 -DHE CONST_6 FE NB C1B C2B 180.000 0.000 0 -DHE CONST_7 FE NB C4B C3B -150.000 0.000 0 -DHE CONST_8 NB C4B C3B C2B 0.000 0.000 0 -DHE var_11 C4B C3B CAB CBB 61.354 20.000 1 -DHE var_12 C3B CAB CBB O1B 169.919 20.000 3 -DHE var_13 C4B C3B CGB HGB1 72.735 20.000 1 -DHE CONST_9 C4B C3B C2B C1B 0.000 0.000 0 -DHE CONST_10 C3B C2B C1B CHB 180.000 0.000 0 -DHE var_14 C2B C1B CHB C4A -150.000 20.000 1 -DHE var_15 C1B CHB C4A NA 0.000 20.000 1 -DHE var_16 C4C NC FE ND 0.000 20.000 1 -DHE CONST_11 FE NC C1C C2C 180.000 0.000 0 -DHE CONST_12 FE NC C4C C3C 180.000 0.000 0 -DHE CONST_13 NC C4C C3C C2C 0.000 0.000 0 -DHE var_17 C4C C3C CAC CBC 50.019 20.000 1 -DHE var_18 C3C CAC CBC O1C -131.030 20.000 3 -DHE var_19 C4C C3C CGC HGC1 71.590 20.000 1 -DHE CONST_14 C4C C3C C2C C1C 0.000 0.000 0 -DHE CONST_15 C3C C2C C1C CHC 180.000 0.000 0 -DHE var_20 C2C C1C CHC C4B 180.000 20.000 1 -DHE var_21 C1C CHC C4B NB 0.000 20.000 1 -DHE var_22 C1A NA FE ND 0.000 20.000 1 -DHE CONST_16 FE NA C1A C2A 180.000 0.000 0 -DHE CONST_17 FE NA C4A C3A 180.000 0.000 0 -DHE CONST_18 NA C4A C3A C2A 0.000 0.000 0 -DHE var_23 C4A C3A CMA HMA1 -1.052 20.000 1 -DHE CONST_19 C4A C3A C2A CAA 180.000 0.000 0 -DHE CONST_20 C3A C2A C1A CHA 180.000 0.000 0 -DHE var_24 C3A C2A CAA CBA 95.970 20.000 2 -DHE var_25 C2A CAA CBA CGA -175.620 20.000 3 -DHE var_26 CAA CBA CGA O2A -175.109 20.000 3 +DHE sp2_sp2_45 C3D C4D CHA C1A 180.000 5.0 2 +DHE sp2_sp2_48 ND C4D CHA HHA 180.000 5.0 2 +DHE sp2_sp2_41 C2A C1A CHA C4D 180.000 5.0 2 +DHE sp2_sp2_44 NA C1A CHA HHA 180.000 5.0 2 +DHE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +DHE sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 +DHE sp2_sp2_15 C2B C1B NB C4B 0.000 5.0 1 +DHE sp2_sp2_75 C3B C4B NB C1B 0.000 5.0 1 +DHE sp2_sp2_17 NB C1B C2B C3B 0.000 5.0 1 +DHE sp2_sp2_20 CHB C1B C2B OMB 0.000 5.0 1 +DHE sp2_sp3_5 OMB C2B C3B CGB -60.000 20.0 6 +DHE sp3_sp3_13 CAB C3B CGB HGB1 60.000 10.0 3 +DHE sp3_sp3_22 CGB C3B CAB CBB 60.000 10.0 3 +DHE sp2_sp3_11 CHC C4B C3B CGB -60.000 20.0 6 +DHE sp2_sp2_53 C2B C1B CHB C4A 180.000 5.0 2 +DHE sp2_sp2_56 NB C1B CHB HHB 180.000 5.0 2 +DHE sp2_sp2_49 C3A C4A CHB C1B 180.000 5.0 2 +DHE sp2_sp2_52 NA C4A CHB HHB 180.000 5.0 2 +DHE sp2_sp3_44 O1B CBB CAB C3B 120.000 20.0 6 +DHE sp2_sp2_21 C2C C1C NC C4C 0.000 5.0 1 +DHE sp2_sp2_77 C3C C4C NC C1C 0.000 5.0 1 +DHE sp2_sp2_23 NC C1C C2C C3C 0.000 5.0 1 +DHE sp2_sp2_26 CHC C1C C2C OMC 0.000 5.0 1 +DHE sp2_sp3_17 OMC C2C C3C CGC -60.000 20.0 6 +DHE sp2_sp2_57 C3B C4B CHC C1C 180.000 5.0 2 +DHE sp2_sp2_60 NB C4B CHC HHC 180.000 5.0 2 +DHE sp2_sp2_61 C2C C1C CHC C4B 180.000 5.0 2 +DHE sp2_sp2_64 NC C1C CHC HHC 180.000 5.0 2 +DHE sp3_sp3_31 CAC C3C CGC HGC1 60.000 10.0 3 +DHE sp3_sp3_40 CGC C3C CAC CBC 60.000 10.0 3 +DHE sp2_sp3_23 CHD C4C C3C CGC -60.000 20.0 6 +DHE sp2_sp3_50 O1C CBC CAC C3C 120.000 20.0 6 +DHE const_27 C2D C1D ND C4D 0.000 0.0 1 +DHE const_79 C3D C4D ND C1D 0.000 0.0 1 +DHE const_29 ND C1D C2D C3D 0.000 0.0 1 +DHE const_32 CHD C1D C2D CMD 0.000 0.0 1 +DHE const_33 C1D C2D C3D C4D 0.000 0.0 1 +DHE const_36 CMD C2D C3D CAD 0.000 0.0 1 +DHE sp2_sp3_55 C1D C2D CMD HMD1 150.000 20.0 6 +DHE sp2_sp2_65 C3C C4C CHD C1D 180.000 5.0 2 +DHE sp2_sp2_68 NC C4C CHD HHD 180.000 5.0 2 +DHE sp2_sp2_69 C2D C1D CHD C4C 180.000 5.0 2 +DHE sp2_sp2_72 ND C1D CHD HHD 180.000 5.0 2 +DHE const_37 C2D C3D C4D ND 0.000 0.0 1 +DHE const_40 CAD C3D C4D CHA 0.000 0.0 1 +DHE sp2_sp3_62 C2D C3D CAD CBD -90.000 20.0 6 +DHE sp3_sp3_46 C3D CAD CBD CGD 180.000 10.0 3 +DHE sp2_sp3_68 O1D CGD CBD CAD 120.000 20.0 6 +DHE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +DHE const_73 C3A C4A NA C1A 0.000 0.0 1 +DHE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +DHE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +DHE sp2_sp3_26 C1A C2A CAA CBA -90.000 20.0 6 +DHE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +DHE const_10 CAA C2A C3A CMA 0.000 0.0 1 +DHE const_11 C2A C3A C4A NA 0.000 0.0 1 +DHE const_14 CMA C3A C4A CHB 0.000 0.0 1 +DHE sp2_sp3_31 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -512,90 +600,128 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DHE chir_01 NA FE C1A C4A positiv -DHE chir_02 C3B C2B CGB CAB positiv -DHE chir_03 C3C C2C CGC CAC positiv -DHE chir_04 FE ND NB NC cross2 +DHE chir_1 C3B C2B C4B CAB negative +DHE chir_2 C3C C2C C4C CAC negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DHE plan-1 CHA 0.020 -DHE plan-1 C1A 0.020 -DHE plan-1 C4D 0.020 -DHE plan-1 HHA 0.020 -DHE plan-2 CHB 0.020 -DHE plan-2 C4A 0.020 -DHE plan-2 C1B 0.020 -DHE plan-2 HHB 0.020 -DHE plan-3 CHC 0.020 -DHE plan-3 C4B 0.020 -DHE plan-3 C1C 0.020 -DHE plan-3 HHC 0.020 -DHE plan-4 CHD 0.020 -DHE plan-4 C4C 0.020 -DHE plan-4 C1D 0.020 -DHE plan-4 HHD 0.020 -DHE plan-5 C1A 0.020 -DHE plan-5 CHA 0.020 -DHE plan-5 NA 0.020 -DHE plan-5 C2A 0.020 -DHE plan-5 C3A 0.020 -DHE plan-5 C4A 0.020 -DHE plan-5 CAA 0.020 -DHE plan-5 CMA 0.020 -DHE plan-5 CHB 0.020 -DHE plan-5 HHA 0.020 -DHE plan-5 HHB 0.020 -DHE plan-6 CGA 0.020 -DHE plan-6 CBA 0.020 -DHE plan-6 O1A 0.020 -DHE plan-6 O2A 0.020 -DHE plan-7 NB 0.020 -DHE plan-7 FE 0.020 -DHE plan-7 C1B 0.020 -DHE plan-7 C4B 0.020 -DHE plan-7 C2B 0.020 -DHE plan-7 C3B 0.020 -DHE plan-7 CHB 0.020 -DHE plan-7 OMB 0.020 -DHE plan-7 CHC 0.020 -DHE plan-7 HHB 0.020 -DHE plan-7 HHC 0.020 -DHE plan-8 CBB 0.020 -DHE plan-8 CAB 0.020 -DHE plan-8 O1B 0.020 -DHE plan-8 O2B 0.020 -DHE plan-9 NC 0.020 -DHE plan-9 FE 0.020 -DHE plan-9 C1C 0.020 -DHE plan-9 C4C 0.020 -DHE plan-9 C2C 0.020 -DHE plan-9 C3C 0.020 -DHE plan-9 CHC 0.020 -DHE plan-9 OMC 0.020 -DHE plan-9 CHD 0.020 -DHE plan-9 HHC 0.020 -DHE plan-9 HHD 0.020 -DHE plan-10 CBC 0.020 -DHE plan-10 CAC 0.020 -DHE plan-10 O1C 0.020 -DHE plan-10 O2C 0.020 -DHE plan-11 ND 0.020 -DHE plan-11 FE 0.020 -DHE plan-11 C1D 0.020 -DHE plan-11 C4D 0.020 -DHE plan-11 C2D 0.020 -DHE plan-11 C3D 0.020 -DHE plan-11 CHD 0.020 -DHE plan-11 CMD 0.020 -DHE plan-11 CAD 0.020 -DHE plan-11 CHA 0.020 -DHE plan-11 HHD 0.020 -DHE plan-11 HHA 0.020 -DHE plan-12 CGD 0.020 -DHE plan-12 CBD 0.020 -DHE plan-12 O1D 0.020 -DHE plan-12 O2D 0.020 +DHE plan-1 C1D 0.020 +DHE plan-1 C2D 0.020 +DHE plan-1 C3D 0.020 +DHE plan-1 C4D 0.020 +DHE plan-1 CAD 0.020 +DHE plan-1 CHA 0.020 +DHE plan-1 CHD 0.020 +DHE plan-1 CMD 0.020 +DHE plan-1 ND 0.020 +DHE plan-2 C1A 0.020 +DHE plan-2 C2A 0.020 +DHE plan-2 C3A 0.020 +DHE plan-2 C4A 0.020 +DHE plan-2 CAA 0.020 +DHE plan-2 CHA 0.020 +DHE plan-2 CHB 0.020 +DHE plan-2 CMA 0.020 +DHE plan-2 NA 0.020 +DHE plan-3 C1A 0.020 +DHE plan-3 C4D 0.020 +DHE plan-3 CHA 0.020 +DHE plan-3 HHA 0.020 +DHE plan-4 C1B 0.020 +DHE plan-4 C4A 0.020 +DHE plan-4 CHB 0.020 +DHE plan-4 HHB 0.020 +DHE plan-5 C1C 0.020 +DHE plan-5 C4B 0.020 +DHE plan-5 CHC 0.020 +DHE plan-5 HHC 0.020 +DHE plan-6 C1D 0.020 +DHE plan-6 C4C 0.020 +DHE plan-6 CHD 0.020 +DHE plan-6 HHD 0.020 +DHE plan-7 CBA 0.020 +DHE plan-7 CGA 0.020 +DHE plan-7 O1A 0.020 +DHE plan-7 O2A 0.020 +DHE plan-8 C1B 0.020 +DHE plan-8 C2B 0.020 +DHE plan-8 CHB 0.020 +DHE plan-8 NB 0.020 +DHE plan-9 C1B 0.020 +DHE plan-9 C2B 0.020 +DHE plan-9 C3B 0.020 +DHE plan-9 OMB 0.020 +DHE plan-10 CAB 0.020 +DHE plan-10 CBB 0.020 +DHE plan-10 O1B 0.020 +DHE plan-10 O2B 0.020 +DHE plan-11 C3B 0.020 +DHE plan-11 C4B 0.020 +DHE plan-11 CHC 0.020 +DHE plan-11 NB 0.020 +DHE plan-12 C1C 0.020 +DHE plan-12 C2C 0.020 +DHE plan-12 CHC 0.020 +DHE plan-12 NC 0.020 +DHE plan-13 C1C 0.020 +DHE plan-13 C2C 0.020 +DHE plan-13 C3C 0.020 +DHE plan-13 OMC 0.020 +DHE plan-14 CAC 0.020 +DHE plan-14 CBC 0.020 +DHE plan-14 O1C 0.020 +DHE plan-14 O2C 0.020 +DHE plan-15 C3C 0.020 +DHE plan-15 C4C 0.020 +DHE plan-15 CHD 0.020 +DHE plan-15 NC 0.020 +DHE plan-16 CBD 0.020 +DHE plan-16 CGD 0.020 +DHE plan-16 O1D 0.020 +DHE plan-16 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DHE ring-1 NB NO +DHE ring-1 C1B NO +DHE ring-1 C2B NO +DHE ring-1 C3B NO +DHE ring-1 C4B NO +DHE ring-2 NC NO +DHE ring-2 C1C NO +DHE ring-2 C2C NO +DHE ring-2 C3C NO +DHE ring-2 C4C NO +DHE ring-3 ND YES +DHE ring-3 C1D YES +DHE ring-3 C2D YES +DHE ring-3 C3D YES +DHE ring-3 C4D YES +DHE ring-4 NA YES +DHE ring-4 C1A YES +DHE ring-4 C2A YES +DHE ring-4 C3A YES +DHE ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DHE acedrg 290 "dictionary generator" +DHE acedrg_database 12 "data source" +DHE rdkit 2019.09.1 "Chemoinformatics tool" +DHE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DHE servalcat 0.4.62 'optimization tool' diff --git a/d/DOS.cif b/d/DOS.cif index af2c18ce97..b9d57373f4 100644 --- a/d/DOS.cif +++ b/d/DOS.cif @@ -7,89 +7,69 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DOS DOS '. ' NON-POLYMER 71 30 . +DOS DOS "DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)" NON-POLYMER 48 29 . data_comp_DOS + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DOS HE21 H H 0.000 -0.343 0.643 0.417 -DOS NE2 N NH1 0.000 -0.730 -0.256 0.663 -DOS CD2 C CH2 0.000 -0.274 -1.083 1.658 -DOS HD22 H H 0.000 -0.359 -0.658 2.661 -DOS HD21 H H 0.000 0.745 -1.444 1.502 -DOS CE1 C CH2 0.000 -1.763 -0.840 0.081 -DOS HE11 H H 0.000 -1.497 -0.931 -0.974 -DOS HE12 H H 0.000 -2.596 -0.143 0.186 -DOS ND1 N N 0.000 -2.115 -2.025 0.553 -DOS CG C CH2 0.000 -1.142 -2.110 1.528 -DOS HG2 H H 0.000 -0.593 -3.025 1.296 -DOS HG1 H H 0.000 -1.692 -2.244 2.462 -DOS OS OS OS 2.000 -3.755 -3.272 0.123 -DOS N37 N N 0.000 -3.466 -4.405 1.842 -DOS C36 C CH2 0.000 -2.562 -4.153 2.836 -DOS H361 H H 0.000 -2.843 -3.155 3.177 -DOS H362 H H 0.000 -1.613 -4.099 2.298 -DOS C35 C CH2 0.000 -2.428 -5.000 3.932 -DOS H351 H H 0.000 -2.608 -4.356 4.796 -DOS H352 H H 0.000 -1.379 -5.301 3.916 -DOS C34 C CH2 0.000 -3.233 -6.124 4.017 -DOS H341 H H 0.000 -3.754 -6.010 4.969 -DOS H342 H H 0.000 -2.527 -6.955 4.086 -DOS C33 C CH2 0.000 -4.136 -6.375 3.030 -DOS H33B H H 0.000 -5.093 -6.426 3.554 -DOS H33A H H 0.000 -3.866 -7.371 2.671 -DOS C32 C CH1 0.000 -4.243 -5.497 1.940 -DOS H332 H H 0.000 -4.998 -4.912 2.485 -DOS C31 C CH1 0.000 -5.190 -5.703 0.848 -DOS H331 H H 0.000 -4.436 -6.287 0.302 -DOS C30 C CH2 0.000 -6.092 -6.777 0.755 -DOS H301 H H 0.000 -6.671 -6.712 1.679 -DOS H302 H H 0.000 -5.451 -7.660 0.791 -DOS C29 C CH2 0.000 -6.947 -6.873 -0.317 -DOS H291 H H 0.000 -7.939 -6.903 0.138 -DOS H292 H H 0.000 -6.718 -7.848 -0.751 -DOS C28 C CH2 0.000 -6.920 -5.905 -1.309 -DOS H281 H H 0.000 -7.936 -5.503 -1.341 -DOS H282 H H 0.000 -6.717 -6.451 -2.233 -DOS C27 C CH2 0.000 -6.009 -4.858 -1.177 -DOS H272 H H 0.000 -6.654 -3.977 -1.214 -DOS H271 H H 0.000 -5.434 -4.926 -2.103 -DOS N26 N N 0.000 -5.166 -4.756 -0.129 -DOS N13 N N 0.000 -2.316 -4.229 -1.023 -DOS C12 C CH2 0.000 -1.450 -5.180 -0.574 -DOS H121 H H 0.000 -2.110 -5.925 -0.126 -DOS H122 H H 0.000 -0.899 -4.662 0.214 -DOS C11 C CH2 0.000 -0.555 -5.807 -1.433 -DOS H111 H H 0.000 -0.789 -6.869 -1.337 -DOS H112 H H 0.000 0.424 -5.610 -0.991 -DOS C10 C CH2 0.000 -0.539 -5.454 -2.773 -DOS H101 H H 0.000 -0.723 -6.394 -3.297 -DOS H102 H H 0.000 0.489 -5.135 -2.952 -DOS C9 C CH2 0.000 -1.404 -4.496 -3.233 -DOS H92 H H 0.000 -1.966 -4.998 -4.023 -DOS H91 H H 0.000 -0.754 -3.738 -3.676 -DOS C8 C CH1 0.000 -2.299 -3.883 -2.336 -DOS H88 H H 0.000 -1.553 -3.104 -2.123 -DOS C7 C CH1 0.000 -3.261 -2.856 -2.732 -DOS H77 H H 0.000 -4.006 -3.636 -2.945 -DOS N2 N N 0.000 -4.050 -2.378 -1.727 -DOS C6 C C1 0.000 -3.410 -2.357 -4.035 -DOS H61 H H 0.000 -2.787 -2.732 -4.830 -DOS C5 C C1 0.000 -4.349 -1.393 -4.296 -DOS H51 H H 0.000 -4.465 -1.015 -5.298 -DOS C4 C CH2 0.000 -5.151 -0.903 -3.277 -DOS H41 H H 0.000 -6.174 -1.092 -3.610 -DOS H42 H H 0.000 -4.965 0.173 -3.268 -DOS C3 C CH2 0.000 -4.976 -1.418 -1.996 -DOS H32 H H 0.000 -5.972 -1.791 -1.745 -DOS H31 H H 0.000 -4.762 -0.527 -1.402 +DOS OS OS OS OS 1.00 22.928 1.858 48.635 +DOS N2 N2 N NRD6 0 24.314 2.610 47.319 +DOS C3 C3 C CR16 0 24.193 3.621 46.447 +DOS C4 C4 C CR16 0 25.143 4.600 46.280 +DOS C5 C5 C CR16 0 26.281 4.542 47.046 +DOS C6 C6 C CR16 0 26.432 3.514 47.953 +DOS C7 C7 C CR6 0 25.432 2.556 48.062 +DOS C8 C8 C CR6 0 25.529 1.423 49.020 +DOS C9 C9 C CR16 0 26.625 0.570 49.037 +DOS CG CG C CR15 0 23.421 3.996 50.902 +DOS C10 C10 C CR16 0 26.657 -0.466 49.946 +DOS C11 C11 C CR16 0 25.600 -0.638 50.805 +DOS C12 C12 C CR16 0 24.544 0.239 50.726 +DOS N13 N13 N NRD6 0 24.485 1.256 49.853 +DOS N26 N26 N NRD6 0 23.017 -0.029 47.753 +DOS C27 C27 C CR16 0 23.504 -0.273 46.527 +DOS C28 C28 C CR16 0 22.773 -0.852 45.517 +DOS C29 C29 C CR16 0 21.474 -1.210 45.775 +DOS C30 C30 C CR16 0 20.946 -0.976 47.026 +DOS C31 C31 C CR6 0 21.745 -0.391 48.001 +DOS C32 C32 C CR6 0 21.236 -0.111 49.371 +DOS C33 C33 C CR16 0 20.631 -1.094 50.144 +DOS C34 C34 C CR16 0 20.181 -0.774 51.407 +DOS C35 C35 C CR16 0 20.352 0.504 51.877 +DOS C36 C36 C CR16 0 20.967 1.424 51.060 +DOS N37 N37 N NRD6 0 21.415 1.142 49.828 +DOS ND1 ND1 N NRD5 -1 22.898 3.681 49.675 +DOS CD2 CD2 C CR15 0 22.816 5.098 51.366 +DOS CE1 CE1 C CR15 0 21.969 4.631 49.433 +DOS NE2 NE2 N NRD5 0 21.892 5.516 50.450 +DOS H3 H3 H H 0 23.410 3.659 45.921 +DOS H4 H4 H H 0 25.016 5.294 45.655 +DOS H5 H5 H H 0 26.952 5.199 46.955 +DOS H6 H6 H H 0 27.209 3.456 48.486 +DOS H9 H9 H H 0 27.344 0.706 48.440 +DOS HG HG H H 0 24.096 3.516 51.348 +DOS H10 H10 H H 0 27.396 -1.051 49.975 +DOS H11 H11 H H 0 25.597 -1.340 51.434 +DOS H12 H12 H H 0 23.816 0.122 51.316 +DOS H27 H27 H H 0 24.398 -0.024 46.351 +DOS H28 H28 H H 0 23.157 -1.000 44.668 +DOS H29 H29 H H 0 20.947 -1.610 45.103 +DOS H30 H30 H H 0 20.055 -1.218 47.222 +DOS H33 H33 H H 0 20.520 -1.967 49.804 +DOS H34 H34 H H 0 19.763 -1.428 51.943 +DOS H35 H35 H H 0 20.055 0.747 52.738 +DOS H36 H36 H H 0 21.084 2.303 51.382 +DOS HD2 HD2 H H 0 22.997 5.517 52.190 +DOS HE1 HE1 H H 0 21.442 4.671 48.656 loop_ _chem_comp_tree.comp_id @@ -97,171 +77,203 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DOS HE21 n/a NE2 START -DOS NE2 HE21 CE1 . -DOS CD2 NE2 HD21 . -DOS HD22 CD2 . . -DOS HD21 CD2 . . -DOS CE1 NE2 ND1 . -DOS HE11 CE1 . . -DOS HE12 CE1 . . -DOS ND1 CE1 OS . -DOS CG ND1 HG1 . -DOS HG2 CG . . -DOS HG1 CG . . -DOS OS ND1 N13 . -DOS N37 OS C32 . -DOS C36 N37 C35 . -DOS H361 C36 . . -DOS H362 C36 . . -DOS C35 C36 C34 . -DOS H351 C35 . . -DOS H352 C35 . . -DOS C34 C35 C33 . -DOS H341 C34 . . -DOS H342 C34 . . -DOS C33 C34 H33A . -DOS H33B C33 . . -DOS H33A C33 . . -DOS C32 N37 C31 . -DOS H332 C32 . . -DOS C31 C32 N26 . -DOS H331 C31 . . -DOS C30 C31 C29 . -DOS H301 C30 . . -DOS H302 C30 . . -DOS C29 C30 C28 . -DOS H291 C29 . . -DOS H292 C29 . . -DOS C28 C29 C27 . -DOS H281 C28 . . -DOS H282 C28 . . -DOS C27 C28 H271 . -DOS H272 C27 . . -DOS H271 C27 . . -DOS N26 C31 . . -DOS N13 OS C8 . -DOS C12 N13 C11 . -DOS H121 C12 . . -DOS H122 C12 . . -DOS C11 C12 C10 . -DOS H111 C11 . . -DOS H112 C11 . . -DOS C10 C11 C9 . -DOS H101 C10 . . -DOS H102 C10 . . -DOS C9 C10 H91 . -DOS H92 C9 . . -DOS H91 C9 . . -DOS C8 N13 C7 . -DOS H88 C8 . . -DOS C7 C8 C6 . -DOS H77 C7 . . -DOS N2 C7 . . -DOS C6 C7 C5 . -DOS H61 C6 . . -DOS C5 C6 C4 . -DOS H51 C5 . . -DOS C4 C5 C3 . -DOS H41 C4 . . -DOS H42 C4 . . -DOS C3 C4 H31 . -DOS H32 C3 . . -DOS H31 C3 . END -DOS OS N2 . ADD -DOS OS N26 . ADD -DOS N2 C3 . ADD -DOS C8 C9 . ADD -DOS N26 C27 . ADD -DOS C32 C33 . ADD -DOS CG CD2 . ADD +DOS HE21 n/a NE2 START +DOS NE2 HE21 CE1 . +DOS CD2 NE2 HD21 . +DOS HD22 CD2 . . +DOS HD21 CD2 . . +DOS CE1 NE2 ND1 . +DOS HE11 CE1 . . +DOS HE12 CE1 . . +DOS ND1 CE1 OS . +DOS CG ND1 HG1 . +DOS HG2 CG . . +DOS HG1 CG . . +DOS OS ND1 N13 . +DOS N37 OS C32 . +DOS C36 N37 C35 . +DOS H361 C36 . . +DOS H362 C36 . . +DOS C35 C36 C34 . +DOS H351 C35 . . +DOS H352 C35 . . +DOS C34 C35 C33 . +DOS H341 C34 . . +DOS H342 C34 . . +DOS C33 C34 H33A . +DOS H33B C33 . . +DOS H33A C33 . . +DOS C32 N37 C31 . +DOS H332 C32 . . +DOS C31 C32 N26 . +DOS H331 C31 . . +DOS C30 C31 C29 . +DOS H301 C30 . . +DOS H302 C30 . . +DOS C29 C30 C28 . +DOS H291 C29 . . +DOS H292 C29 . . +DOS C28 C29 C27 . +DOS H281 C28 . . +DOS H282 C28 . . +DOS C27 C28 H271 . +DOS H272 C27 . . +DOS H271 C27 . . +DOS N26 C31 . . +DOS N13 OS C8 . +DOS C12 N13 C11 . +DOS H121 C12 . . +DOS H122 C12 . . +DOS C11 C12 C10 . +DOS H111 C11 . . +DOS H112 C11 . . +DOS C10 C11 C9 . +DOS H101 C10 . . +DOS H102 C10 . . +DOS C9 C10 H91 . +DOS H92 C9 . . +DOS H91 C9 . . +DOS C8 N13 C7 . +DOS H88 C8 . . +DOS C7 C8 C6 . +DOS H77 C7 . . +DOS N2 C7 . . +DOS C6 C7 C5 . +DOS H61 C6 . . +DOS C5 C6 C4 . +DOS H51 C5 . . +DOS C4 C5 C3 . +DOS H41 C4 . . +DOS H42 C4 . . +DOS C3 C4 H31 . +DOS H32 C3 . . +DOS H31 C3 . END +DOS OS N2 . ADD +DOS OS N26 . ADD +DOS N2 C3 . ADD +DOS C8 C9 . ADD +DOS N26 C27 . ADD +DOS C32 C33 . ADD +DOS CG CD2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DOS N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DOS C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DOS C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DOS C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DOS C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DOS C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DOS C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DOS C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DOS CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +DOS C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DOS C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DOS C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DOS N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DOS N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DOS C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DOS C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DOS C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DOS C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DOS C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DOS C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DOS C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DOS C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DOS C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DOS C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DOS N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DOS ND1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +DOS CD2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +DOS CE1 C[5a](N[5a]C[5a])2(H){2|H<1>} +DOS NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +DOS H3 H(C[6a]C[6a]N[6a]) +DOS H4 H(C[6a]C[6a]2) +DOS H5 H(C[6a]C[6a]2) +DOS H6 H(C[6a]C[6a]2) +DOS H9 H(C[6a]C[6a]2) +DOS HG H(C[5a]C[5a]N[5a]) +DOS H10 H(C[6a]C[6a]2) +DOS H11 H(C[6a]C[6a]2) +DOS H12 H(C[6a]C[6a]N[6a]) +DOS H27 H(C[6a]C[6a]N[6a]) +DOS H28 H(C[6a]C[6a]2) +DOS H29 H(C[6a]C[6a]2) +DOS H30 H(C[6a]C[6a]2) +DOS H33 H(C[6a]C[6a]2) +DOS H34 H(C[6a]C[6a]2) +DOS H35 H(C[6a]C[6a]2) +DOS H36 H(C[6a]C[6a]N[6a]) +DOS HD2 H(C[5a]C[5a]N[5a]) +DOS HE1 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DOS OS N2 single 2.075 0.020 2.075 0.020 -DOS N13 OS single 2.073 0.020 2.073 0.020 -DOS OS N26 single 2.064 0.020 2.064 0.020 -DOS N37 OS single 2.079 0.020 2.079 0.020 -DOS OS ND1 single 2.105 0.020 2.105 0.020 -DOS N2 C3 single 1.455 0.020 1.455 0.020 -DOS N2 C7 single 1.455 0.020 1.455 0.020 -DOS C3 C4 single 1.524 0.020 1.524 0.020 -DOS H31 C3 single 1.089 0.010 0.989 0.005 -DOS H32 C3 single 1.089 0.010 0.989 0.005 -DOS C4 C5 single 1.510 0.020 1.510 0.020 -DOS H41 C4 single 1.089 0.010 0.989 0.005 -DOS H42 C4 single 1.089 0.010 0.989 0.005 -DOS C5 C6 double 1.330 0.020 1.330 0.020 -DOS H51 C5 single 1.082 0.013 0.975 0.010 -DOS C6 C7 single 1.510 0.020 1.510 0.020 -DOS H61 C6 single 1.082 0.013 0.975 0.010 -DOS C7 C8 single 1.524 0.020 1.524 0.020 -DOS H77 C7 single 1.089 0.010 0.989 0.005 -DOS C8 C9 single 1.524 0.020 1.524 0.020 -DOS C8 N13 single 1.455 0.020 1.455 0.020 -DOS H88 C8 single 1.089 0.010 0.989 0.005 -DOS C9 C10 single 1.524 0.020 1.524 0.020 -DOS H91 C9 single 1.089 0.010 0.989 0.005 -DOS H92 C9 single 1.089 0.010 0.989 0.005 -DOS C10 C11 single 1.524 0.020 1.524 0.020 -DOS H101 C10 single 1.089 0.010 0.989 0.005 -DOS H102 C10 single 1.089 0.010 0.989 0.005 -DOS C11 C12 single 1.524 0.020 1.524 0.020 -DOS H111 C11 single 1.089 0.010 0.989 0.005 -DOS H112 C11 single 1.089 0.010 0.989 0.005 -DOS C12 N13 single 1.455 0.020 1.455 0.020 -DOS H121 C12 single 1.089 0.010 0.989 0.005 -DOS H122 C12 single 1.089 0.010 0.989 0.005 -DOS N26 C27 single 1.455 0.020 1.455 0.020 -DOS N26 C31 single 1.455 0.020 1.455 0.020 -DOS C27 C28 single 1.524 0.020 1.524 0.020 -DOS H271 C27 single 1.089 0.010 0.989 0.005 -DOS H272 C27 single 1.089 0.010 0.989 0.005 -DOS C28 C29 single 1.524 0.020 1.524 0.020 -DOS H281 C28 single 1.089 0.010 0.989 0.005 -DOS H282 C28 single 1.089 0.010 0.989 0.005 -DOS C29 C30 single 1.524 0.020 1.524 0.020 -DOS H291 C29 single 1.089 0.010 0.989 0.005 -DOS H292 C29 single 1.089 0.010 0.989 0.005 -DOS C30 C31 single 1.524 0.020 1.524 0.020 -DOS H301 C30 single 1.089 0.010 0.989 0.005 -DOS H302 C30 single 1.089 0.010 0.989 0.005 -DOS C31 C32 single 1.524 0.020 1.524 0.020 -DOS H331 C31 single 1.089 0.010 0.989 0.005 -DOS C32 C33 single 1.524 0.020 1.524 0.020 -DOS C32 N37 single 1.455 0.020 1.455 0.020 -DOS H332 C32 single 1.089 0.010 0.989 0.005 -DOS C33 C34 single 1.524 0.020 1.524 0.020 -DOS H33A C33 single 1.089 0.010 0.989 0.005 -DOS H33B C33 single 1.089 0.010 0.989 0.005 -DOS C34 C35 single 1.524 0.020 1.524 0.020 -DOS H341 C34 single 1.089 0.010 0.989 0.005 -DOS H342 C34 single 1.089 0.010 0.989 0.005 -DOS C35 C36 single 1.524 0.020 1.524 0.020 -DOS H351 C35 single 1.089 0.010 0.989 0.005 -DOS H352 C35 single 1.089 0.010 0.989 0.005 -DOS C36 N37 single 1.455 0.020 1.455 0.020 -DOS H361 C36 single 1.089 0.010 0.989 0.005 -DOS H362 C36 single 1.089 0.010 0.989 0.005 -DOS CG CD2 single 1.524 0.020 1.524 0.020 -DOS CG ND1 single 1.455 0.020 1.455 0.020 -DOS HG1 CG single 1.089 0.010 0.989 0.005 -DOS HG2 CG single 1.089 0.010 0.989 0.005 -DOS CD2 NE2 single 1.450 0.020 1.450 0.020 -DOS HD21 CD2 single 1.089 0.010 0.989 0.005 -DOS HD22 CD2 single 1.089 0.010 0.989 0.005 -DOS ND1 CE1 single 1.455 0.020 1.455 0.020 -DOS CE1 NE2 single 1.450 0.020 1.450 0.020 -DOS HE11 CE1 single 1.089 0.010 0.989 0.005 -DOS HE12 CE1 single 1.089 0.010 0.989 0.005 -DOS NE2 HE21 single 1.036 0.016 0.914 0.007 +DOS OS N13 SING n 2.06 0.06 2.06 0.06 +DOS OS N37 SING n 2.06 0.06 2.06 0.06 +DOS OS ND1 SING n 2.06 0.06 2.06 0.06 +DOS N2 OS SING n 2.06 0.06 2.06 0.06 +DOS N26 OS SING n 2.06 0.06 2.06 0.06 +DOS N2 C7 DOUBLE y 1.344 0.0153 1.344 0.0153 +DOS N2 C3 SINGLE y 1.341 0.0174 1.341 0.0174 +DOS C3 C4 DOUBLE y 1.376 0.0147 1.376 0.0147 +DOS C4 C5 SINGLE y 1.373 0.0140 1.373 0.0140 +DOS C5 C6 DOUBLE y 1.379 0.0146 1.379 0.0146 +DOS C6 C7 SINGLE y 1.384 0.0155 1.384 0.0155 +DOS C7 C8 SINGLE n 1.483 0.0121 1.483 0.0121 +DOS C8 C9 DOUBLE y 1.384 0.0155 1.384 0.0155 +DOS C8 N13 SINGLE y 1.344 0.0153 1.344 0.0153 +DOS C9 C10 SINGLE y 1.379 0.0146 1.379 0.0146 +DOS CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 +DOS C10 C11 DOUBLE y 1.373 0.0140 1.373 0.0140 +DOS C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +DOS C12 N13 DOUBLE y 1.341 0.0174 1.341 0.0174 +DOS N26 C31 DOUBLE y 1.344 0.0153 1.344 0.0153 +DOS N26 C27 SINGLE y 1.341 0.0174 1.341 0.0174 +DOS C27 C28 DOUBLE y 1.376 0.0147 1.376 0.0147 +DOS C28 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +DOS C29 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +DOS C30 C31 SINGLE y 1.384 0.0155 1.384 0.0155 +DOS C31 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +DOS C32 N37 SINGLE y 1.344 0.0153 1.344 0.0153 +DOS C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +DOS C33 C34 SINGLE y 1.379 0.0146 1.379 0.0146 +DOS C34 C35 DOUBLE y 1.373 0.0140 1.373 0.0140 +DOS C35 C36 SINGLE y 1.376 0.0147 1.376 0.0147 +DOS C36 N37 DOUBLE y 1.341 0.0174 1.341 0.0174 +DOS CG ND1 SINGLE y 1.369 0.0200 1.369 0.0200 +DOS ND1 CE1 SINGLE y 1.348 0.0131 1.348 0.0131 +DOS CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 +DOS CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 +DOS C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C4 H4 SINGLE n 1.085 0.0150 0.943 0.0187 +DOS C5 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +DOS C6 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS CG HG SINGLE n 1.085 0.0150 0.942 0.0200 +DOS C10 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +DOS C11 H11 SINGLE n 1.085 0.0150 0.943 0.0187 +DOS C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C28 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +DOS C29 H29 SINGLE n 1.085 0.0150 0.943 0.0195 +DOS C30 H30 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C33 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS C34 H34 SINGLE n 1.085 0.0150 0.943 0.0195 +DOS C35 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +DOS C36 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +DOS CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0200 +DOS CE1 HE1 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -270,166 +282,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DOS HE21 NE2 CD2 118.500 3.000 -DOS HE21 NE2 CE1 118.500 3.000 -DOS CD2 NE2 CE1 120.000 3.000 -DOS NE2 CD2 HD22 109.470 3.000 -DOS NE2 CD2 HD21 109.470 3.000 -DOS NE2 CD2 CG 112.000 3.000 -DOS HD22 CD2 HD21 107.900 3.000 -DOS HD22 CD2 CG 109.470 3.000 -DOS HD21 CD2 CG 109.470 3.000 -DOS NE2 CE1 HE11 109.470 3.000 -DOS NE2 CE1 HE12 109.470 3.000 -DOS NE2 CE1 ND1 109.500 3.000 -DOS HE11 CE1 HE12 107.900 3.000 -DOS HE11 CE1 ND1 109.470 3.000 -DOS HE12 CE1 ND1 109.470 3.000 -DOS CE1 ND1 CG 120.000 3.000 -DOS CE1 ND1 OS 120.000 3.000 -DOS CG ND1 OS 120.000 3.000 -DOS ND1 CG HG2 109.470 3.000 -DOS ND1 CG HG1 109.470 3.000 -DOS ND1 CG CD2 105.000 3.000 -DOS HG2 CG HG1 107.900 3.000 -DOS HG2 CG CD2 109.470 3.000 -DOS HG1 CG CD2 109.470 3.000 -DOS ND1 OS N37 90.000 3.000 -DOS ND1 OS N13 90.000 3.000 -DOS ND1 OS N2 90.000 3.000 -DOS ND1 OS N26 180.000 3.000 -DOS N37 OS N13 90.000 3.000 -DOS N2 OS N26 90.000 3.000 -DOS N37 OS N2 180.000 3.000 -DOS N13 OS N2 90.000 3.000 -DOS N37 OS N26 90.000 3.000 -DOS N13 OS N26 90.000 3.000 -DOS OS N37 C36 120.000 3.000 -DOS OS N37 C32 120.000 3.000 -DOS C36 N37 C32 112.000 3.000 -DOS N37 C36 H361 109.470 3.000 -DOS N37 C36 H362 109.470 3.000 -DOS N37 C36 C35 105.000 3.000 -DOS H361 C36 H362 107.900 3.000 -DOS H361 C36 C35 109.470 3.000 -DOS H362 C36 C35 109.470 3.000 -DOS C36 C35 H351 109.470 3.000 -DOS C36 C35 H352 109.470 3.000 -DOS C36 C35 C34 111.000 3.000 -DOS H351 C35 H352 107.900 3.000 -DOS H351 C35 C34 109.470 3.000 -DOS H352 C35 C34 109.470 3.000 -DOS C35 C34 H341 109.470 3.000 -DOS C35 C34 H342 109.470 3.000 -DOS C35 C34 C33 111.000 3.000 -DOS H341 C34 H342 107.900 3.000 -DOS H341 C34 C33 109.470 3.000 -DOS H342 C34 C33 109.470 3.000 -DOS C34 C33 H33B 109.470 3.000 -DOS C34 C33 H33A 109.470 3.000 -DOS C34 C33 C32 111.000 3.000 -DOS H33B C33 H33A 107.900 3.000 -DOS H33B C33 C32 109.470 3.000 -DOS H33A C33 C32 109.470 3.000 -DOS N37 C32 H332 109.470 3.000 -DOS N37 C32 C31 105.000 3.000 -DOS N37 C32 C33 105.000 3.000 -DOS H332 C32 C31 108.340 3.000 -DOS H332 C32 C33 108.340 3.000 -DOS C31 C32 C33 111.000 3.000 -DOS C32 C31 H331 108.340 3.000 -DOS C32 C31 C30 111.000 3.000 -DOS C32 C31 N26 105.000 3.000 -DOS H331 C31 C30 108.340 3.000 -DOS H331 C31 N26 109.470 3.000 -DOS C30 C31 N26 105.000 3.000 -DOS C31 C30 H301 109.470 3.000 -DOS C31 C30 H302 109.470 3.000 -DOS C31 C30 C29 111.000 3.000 -DOS H301 C30 H302 107.900 3.000 -DOS H301 C30 C29 109.470 3.000 -DOS H302 C30 C29 109.470 3.000 -DOS C30 C29 H291 109.470 3.000 -DOS C30 C29 H292 109.470 3.000 -DOS C30 C29 C28 111.000 3.000 -DOS H291 C29 H292 107.900 3.000 -DOS H291 C29 C28 109.470 3.000 -DOS H292 C29 C28 109.470 3.000 -DOS C29 C28 H281 109.470 3.000 -DOS C29 C28 H282 109.470 3.000 -DOS C29 C28 C27 111.000 3.000 -DOS H281 C28 H282 107.900 3.000 -DOS H281 C28 C27 109.470 3.000 -DOS H282 C28 C27 109.470 3.000 -DOS C28 C27 H272 109.470 3.000 -DOS C28 C27 H271 109.470 3.000 -DOS C28 C27 N26 105.000 3.000 -DOS H272 C27 H271 107.900 3.000 -DOS H272 C27 N26 109.470 3.000 -DOS H271 C27 N26 109.470 3.000 -DOS C31 N26 OS 120.000 3.000 -DOS C31 N26 C27 112.000 3.000 -DOS OS N26 C27 120.000 3.000 -DOS OS N13 C12 120.000 3.000 -DOS OS N13 C8 120.000 3.000 -DOS C12 N13 C8 112.000 3.000 -DOS N13 C12 H121 109.470 3.000 -DOS N13 C12 H122 109.470 3.000 -DOS N13 C12 C11 105.000 3.000 -DOS H121 C12 H122 107.900 3.000 -DOS H121 C12 C11 109.470 3.000 -DOS H122 C12 C11 109.470 3.000 -DOS C12 C11 H111 109.470 3.000 -DOS C12 C11 H112 109.470 3.000 -DOS C12 C11 C10 111.000 3.000 -DOS H111 C11 H112 107.900 3.000 -DOS H111 C11 C10 109.470 3.000 -DOS H112 C11 C10 109.470 3.000 -DOS C11 C10 H101 109.470 3.000 -DOS C11 C10 H102 109.470 3.000 -DOS C11 C10 C9 111.000 3.000 -DOS H101 C10 H102 107.900 3.000 -DOS H101 C10 C9 109.470 3.000 -DOS H102 C10 C9 109.470 3.000 -DOS C10 C9 H92 109.470 3.000 -DOS C10 C9 H91 109.470 3.000 -DOS C10 C9 C8 111.000 3.000 -DOS H92 C9 H91 107.900 3.000 -DOS H92 C9 C8 109.470 3.000 -DOS H91 C9 C8 109.470 3.000 -DOS N13 C8 H88 109.470 3.000 -DOS N13 C8 C7 105.000 3.000 -DOS N13 C8 C9 105.000 3.000 -DOS H88 C8 C7 108.340 3.000 -DOS H88 C8 C9 108.340 3.000 -DOS C7 C8 C9 111.000 3.000 -DOS C8 C7 H77 108.340 3.000 -DOS C8 C7 N2 105.000 3.000 -DOS C8 C7 C6 109.470 3.000 -DOS H77 C7 N2 109.470 3.000 -DOS H77 C7 C6 108.810 3.000 -DOS N2 C7 C6 111.600 3.000 -DOS C7 N2 OS 120.000 3.000 -DOS C7 N2 C3 112.000 3.000 -DOS OS N2 C3 120.000 3.000 -DOS C7 C6 H61 120.000 3.000 -DOS C7 C6 C5 120.000 3.000 -DOS H61 C6 C5 120.000 3.000 -DOS C6 C5 H51 120.000 3.000 -DOS C6 C5 C4 120.000 3.000 -DOS H51 C5 C4 120.000 3.000 -DOS C5 C4 H41 109.470 3.000 -DOS C5 C4 H42 109.470 3.000 -DOS C5 C4 C3 109.470 3.000 -DOS H41 C4 H42 107.900 3.000 -DOS H41 C4 C3 109.470 3.000 -DOS H42 C4 C3 109.470 3.000 -DOS C4 C3 H32 109.470 3.000 -DOS C4 C3 H31 109.470 3.000 -DOS C4 C3 N2 105.000 3.000 -DOS H32 C3 H31 107.900 3.000 -DOS H32 C3 N2 109.470 3.000 -DOS H31 C3 N2 109.470 3.000 +DOS C7 N2 C3 117.421 1.50 +DOS N2 C3 C4 123.665 1.50 +DOS N2 C3 H3 117.868 1.86 +DOS C4 C3 H3 118.470 1.50 +DOS C3 C4 C5 118.494 1.50 +DOS C3 C4 H4 120.683 1.50 +DOS C5 C4 H4 120.818 1.50 +DOS C4 C5 C6 119.277 1.50 +DOS C4 C5 H5 120.455 1.50 +DOS C6 C5 H5 120.268 1.50 +DOS C5 C6 C7 119.060 1.50 +DOS C5 C6 H6 120.573 1.50 +DOS C7 C6 H6 120.367 1.50 +DOS N2 C7 C6 122.085 1.50 +DOS N2 C7 C8 116.581 1.50 +DOS C6 C7 C8 121.334 1.50 +DOS C7 C8 C9 121.334 1.50 +DOS C7 C8 N13 116.581 1.50 +DOS C9 C8 N13 122.085 1.50 +DOS C8 C9 C10 119.060 1.50 +DOS C8 C9 H9 120.367 1.50 +DOS C10 C9 H9 120.573 1.50 +DOS CD2 CG ND1 110.142 3.00 +DOS CD2 CG HG 125.351 1.50 +DOS ND1 CG HG 124.507 2.79 +DOS C9 C10 C11 119.277 1.50 +DOS C9 C10 H10 120.268 1.50 +DOS C11 C10 H10 120.455 1.50 +DOS C10 C11 C12 118.494 1.50 +DOS C10 C11 H11 120.818 1.50 +DOS C12 C11 H11 120.683 1.50 +DOS C11 C12 N13 123.665 1.50 +DOS C11 C12 H12 118.470 1.50 +DOS N13 C12 H12 117.868 1.86 +DOS C8 N13 C12 117.421 1.50 +DOS C31 N26 C27 117.421 1.50 +DOS N26 C27 C28 123.665 1.50 +DOS N26 C27 H27 117.868 1.86 +DOS C28 C27 H27 118.470 1.50 +DOS C27 C28 C29 118.494 1.50 +DOS C27 C28 H28 120.683 1.50 +DOS C29 C28 H28 120.818 1.50 +DOS C28 C29 C30 119.277 1.50 +DOS C28 C29 H29 120.455 1.50 +DOS C30 C29 H29 120.268 1.50 +DOS C29 C30 C31 119.060 1.50 +DOS C29 C30 H30 120.573 1.50 +DOS C31 C30 H30 120.367 1.50 +DOS N26 C31 C30 122.085 1.50 +DOS N26 C31 C32 116.581 1.50 +DOS C30 C31 C32 121.334 1.50 +DOS C31 C32 N37 116.581 1.50 +DOS C31 C32 C33 121.334 1.50 +DOS N37 C32 C33 122.085 1.50 +DOS C32 C33 C34 119.060 1.50 +DOS C32 C33 H33 120.367 1.50 +DOS C34 C33 H33 120.573 1.50 +DOS C33 C34 C35 119.277 1.50 +DOS C33 C34 H34 120.268 1.50 +DOS C35 C34 H34 120.455 1.50 +DOS C34 C35 C36 118.494 1.50 +DOS C34 C35 H35 120.818 1.50 +DOS C36 C35 H35 120.683 1.50 +DOS C35 C36 N37 123.665 1.50 +DOS C35 C36 H36 118.470 1.50 +DOS N37 C36 H36 117.868 1.86 +DOS C32 N37 C36 117.421 1.50 +DOS CG ND1 CE1 104.411 3.00 +DOS CG CD2 NE2 110.142 3.00 +DOS CG CD2 HD2 125.351 1.50 +DOS NE2 CD2 HD2 124.507 2.79 +DOS ND1 CE1 NE2 110.895 1.58 +DOS ND1 CE1 HE1 124.553 1.50 +DOS NE2 CE1 HE1 124.553 1.50 +DOS CE1 NE2 CD2 104.411 3.00 +DOS N26 OS N37 90.0 5.0 +DOS N26 OS N2 90.0 5.0 +DOS N26 OS N13 90.0 5.0 +DOS N26 OS ND1 180.0 5.0 +DOS N37 OS N2 180.0 5.0 +DOS N37 OS N13 90.0 5.0 +DOS N37 OS ND1 90.0 5.0 +DOS N2 OS N13 90.0 5.0 +DOS N2 OS ND1 90.0 5.0 +DOS N13 OS ND1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -441,98 +378,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DOS var_1 HE21 NE2 CD2 CG -120.000 20.000 3 -DOS var_2 HE21 NE2 CE1 ND1 120.000 20.000 3 -DOS var_3 NE2 CE1 ND1 OS 180.000 20.000 1 -DOS var_4 CE1 ND1 CG CD2 0.000 20.000 1 -DOS var_5 ND1 CG CD2 NE2 0.000 20.000 3 -DOS var_6 CE1 ND1 OS N13 0.000 20.000 1 -DOS var_7 C7 N2 OS N13 0.000 20.000 1 -DOS var_8 C31 N26 OS N37 0.000 20.000 1 -DOS var_9 C32 N37 OS N26 0.000 20.000 1 -DOS var_10 OS N37 C36 C35 180.000 20.000 1 -DOS var_11 N37 C36 C35 C34 0.000 20.000 3 -DOS var_12 C36 C35 C34 C33 0.000 20.000 3 -DOS var_13 C35 C34 C33 C32 0.000 20.000 3 -DOS var_14 OS N37 C32 C31 0.000 20.000 3 -DOS var_15 N37 C32 C33 C34 0.000 20.000 3 -DOS var_16 N37 C32 C31 N26 0.000 20.000 3 -DOS var_17 C32 C31 C30 C29 180.000 20.000 3 -DOS var_18 C31 C30 C29 C28 0.000 20.000 3 -DOS var_19 C30 C29 C28 C27 0.000 20.000 3 -DOS var_20 C29 C28 C27 N26 0.000 20.000 3 -DOS var_21 C32 C31 N26 OS 0.000 20.000 3 -DOS var_22 C31 N26 C27 C28 0.000 20.000 1 -DOS var_23 C8 N13 OS N2 0.000 20.000 1 -DOS var_24 OS N13 C12 C11 180.000 20.000 1 -DOS var_25 N13 C12 C11 C10 0.000 20.000 3 -DOS var_26 C12 C11 C10 C9 0.000 20.000 3 -DOS var_27 C11 C10 C9 C8 0.000 20.000 3 -DOS var_28 OS N13 C8 C7 0.000 20.000 3 -DOS var_29 N13 C8 C9 C10 0.000 20.000 3 -DOS var_30 N13 C8 C7 C6 180.000 20.000 3 -DOS var_31 C8 C7 N2 OS 0.000 20.000 3 -DOS var_32 C7 N2 C3 C4 0.000 20.000 1 -DOS var_33 C8 C7 C6 C5 180.000 20.000 1 -DOS var_34 C7 C6 C5 C4 0.000 20.000 1 -DOS var_35 C6 C5 C4 C3 0.000 20.000 1 -DOS var_36 C5 C4 C3 N2 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -DOS chir_01 C7 N2 C6 C8 negativ . . . . . -DOS chir_02 C8 C7 C9 N13 positiv . . . . . -DOS chir_03 C31 N26 C30 C32 positiv . . . . . -DOS chir_04 C32 C31 C33 N37 negativ . . . . . -DOS chir_05 OS ND1 N26 N13 cross4 N2 . N37 . . +DOS const_81 C4 C3 N2 C7 0.000 0.0 1 +DOS const_53 C6 C7 N2 C3 0.000 0.0 1 +DOS const_13 C10 C11 C12 N13 0.000 0.0 1 +DOS const_16 H11 C11 C12 H12 0.000 0.0 1 +DOS const_17 C11 C12 N13 C8 0.000 0.0 1 +DOS const_89 C28 C27 N26 C31 0.000 0.0 1 +DOS const_19 C30 C31 N26 C27 0.000 0.0 1 +DOS const_33 N26 C27 C28 C29 0.000 0.0 1 +DOS const_36 H27 C27 C28 H28 0.000 0.0 1 +DOS const_29 C27 C28 C29 C30 0.000 0.0 1 +DOS const_32 H28 C28 C29 H29 0.000 0.0 1 +DOS const_25 C28 C29 C30 C31 0.000 0.0 1 +DOS const_28 H29 C29 C30 H30 0.000 0.0 1 +DOS const_21 C29 C30 C31 N26 0.000 0.0 1 +DOS const_24 H30 C30 C31 C32 0.000 0.0 1 +DOS sp2_sp2_91 C30 C31 C32 C33 180.000 5.0 2 +DOS sp2_sp2_94 N26 C31 C32 N37 180.000 5.0 2 +DOS const_95 N37 C32 C33 C34 0.000 0.0 1 +DOS const_98 C31 C32 C33 H33 0.000 0.0 1 +DOS const_37 C33 C32 N37 C36 0.000 0.0 1 +DOS const_67 N2 C3 C4 C5 0.000 0.0 1 +DOS const_70 H3 C3 C4 H4 0.000 0.0 1 +DOS const_49 C32 C33 C34 C35 0.000 0.0 1 +DOS const_52 H33 C33 C34 H34 0.000 0.0 1 +DOS const_45 C33 C34 C35 C36 0.000 0.0 1 +DOS const_48 H34 C34 C35 H35 0.000 0.0 1 +DOS const_41 C34 C35 C36 N37 0.000 0.0 1 +DOS const_44 H35 C35 C36 H36 0.000 0.0 1 +DOS const_39 C35 C36 N37 C32 0.000 0.0 1 +DOS const_79 NE2 CE1 ND1 CG 0.000 0.0 1 +DOS const_75 CG CD2 NE2 CE1 0.000 0.0 1 +DOS const_77 ND1 CE1 NE2 CD2 0.000 0.0 1 +DOS const_63 C3 C4 C5 C6 0.000 0.0 1 +DOS const_66 H4 C4 C5 H5 0.000 0.0 1 +DOS const_59 C4 C5 C6 C7 0.000 0.0 1 +DOS const_62 H5 C5 C6 H6 0.000 0.0 1 +DOS const_55 C5 C6 C7 N2 0.000 0.0 1 +DOS const_58 H6 C6 C7 C8 0.000 0.0 1 +DOS sp2_sp2_83 C6 C7 C8 C9 180.000 5.0 2 +DOS sp2_sp2_86 N2 C7 C8 N13 180.000 5.0 2 +DOS const_87 C9 C8 N13 C12 0.000 0.0 1 +DOS const_sp2_sp2_1 N13 C8 C9 C10 0.000 0.0 1 +DOS const_sp2_sp2_4 C7 C8 C9 H9 0.000 0.0 1 +DOS const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +DOS const_sp2_sp2_8 H10 C10 C9 H9 0.000 0.0 1 +DOS const_99 CD2 CG ND1 CE1 0.000 0.0 1 +DOS const_71 NE2 CD2 CG ND1 0.000 0.0 1 +DOS const_74 HD2 CD2 CG HG 0.000 0.0 1 +DOS const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 +DOS const_12 H10 C10 C11 H11 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DOS plan-1 N2 0.020 -DOS plan-1 OS 0.020 -DOS plan-1 C3 0.020 -DOS plan-1 C7 0.020 -DOS plan-2 C5 0.020 -DOS plan-2 C4 0.020 -DOS plan-2 C6 0.020 -DOS plan-2 H51 0.020 -DOS plan-2 H61 0.020 -DOS plan-3 C6 0.020 -DOS plan-3 C5 0.020 -DOS plan-3 C7 0.020 -DOS plan-3 H61 0.020 -DOS plan-3 H51 0.020 -DOS plan-4 N13 0.020 -DOS plan-4 OS 0.020 -DOS plan-4 C8 0.020 -DOS plan-4 C12 0.020 -DOS plan-5 N26 0.020 -DOS plan-5 OS 0.020 -DOS plan-5 C27 0.020 -DOS plan-5 C31 0.020 -DOS plan-6 N37 0.020 -DOS plan-6 OS 0.020 -DOS plan-6 C32 0.020 -DOS plan-6 C36 0.020 -DOS plan-7 ND1 0.020 -DOS plan-7 OS 0.020 -DOS plan-7 CG 0.020 -DOS plan-7 CE1 0.020 -DOS plan-8 NE2 0.020 -DOS plan-8 CD2 0.020 -DOS plan-8 CE1 0.020 -DOS plan-8 HE21 0.020 +DOS plan-1 C3 0.020 +DOS plan-1 C4 0.020 +DOS plan-1 C5 0.020 +DOS plan-1 C6 0.020 +DOS plan-1 C7 0.020 +DOS plan-1 C8 0.020 +DOS plan-1 H3 0.020 +DOS plan-1 H4 0.020 +DOS plan-1 H5 0.020 +DOS plan-1 H6 0.020 +DOS plan-1 N2 0.020 +DOS plan-2 C10 0.020 +DOS plan-2 C11 0.020 +DOS plan-2 C12 0.020 +DOS plan-2 C7 0.020 +DOS plan-2 C8 0.020 +DOS plan-2 C9 0.020 +DOS plan-2 H10 0.020 +DOS plan-2 H11 0.020 +DOS plan-2 H12 0.020 +DOS plan-2 H9 0.020 +DOS plan-2 N13 0.020 +DOS plan-3 C27 0.020 +DOS plan-3 C28 0.020 +DOS plan-3 C29 0.020 +DOS plan-3 C30 0.020 +DOS plan-3 C31 0.020 +DOS plan-3 C32 0.020 +DOS plan-3 H27 0.020 +DOS plan-3 H28 0.020 +DOS plan-3 H29 0.020 +DOS plan-3 H30 0.020 +DOS plan-3 N26 0.020 +DOS plan-4 C31 0.020 +DOS plan-4 C32 0.020 +DOS plan-4 C33 0.020 +DOS plan-4 C34 0.020 +DOS plan-4 C35 0.020 +DOS plan-4 C36 0.020 +DOS plan-4 H33 0.020 +DOS plan-4 H34 0.020 +DOS plan-4 H35 0.020 +DOS plan-4 H36 0.020 +DOS plan-4 N37 0.020 +DOS plan-5 CD2 0.020 +DOS plan-5 CE1 0.020 +DOS plan-5 CG 0.020 +DOS plan-5 HD2 0.020 +DOS plan-5 HE1 0.020 +DOS plan-5 HG 0.020 +DOS plan-5 ND1 0.020 +DOS plan-5 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DOS ring-1 N2 YES +DOS ring-1 C3 YES +DOS ring-1 C4 YES +DOS ring-1 C5 YES +DOS ring-1 C6 YES +DOS ring-1 C7 YES +DOS ring-2 C8 YES +DOS ring-2 C9 YES +DOS ring-2 C10 YES +DOS ring-2 C11 YES +DOS ring-2 C12 YES +DOS ring-2 N13 YES +DOS ring-3 N26 YES +DOS ring-3 C27 YES +DOS ring-3 C28 YES +DOS ring-3 C29 YES +DOS ring-3 C30 YES +DOS ring-3 C31 YES +DOS ring-4 C32 YES +DOS ring-4 C33 YES +DOS ring-4 C34 YES +DOS ring-4 C35 YES +DOS ring-4 C36 YES +DOS ring-4 N37 YES +DOS ring-5 CG YES +DOS ring-5 ND1 YES +DOS ring-5 CD2 YES +DOS ring-5 CE1 YES +DOS ring-5 NE2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DOS acedrg 290 "dictionary generator" +DOS acedrg_database 12 "data source" +DOS rdkit 2019.09.1 "Chemoinformatics tool" +DOS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DOS servalcat 0.4.62 'optimization tool' diff --git a/d/DOZ.cif b/d/DOZ.cif index 69765e9287..4913e8c869 100644 --- a/d/DOZ.cif +++ b/d/DOZ.cif @@ -7,30 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DOZ DOZ "(dimethylamino)(hydroxy)zinc' " NON-POLYMER 12 5 . +DOZ DOZ "(dimethylamino)(hydroxy)zinc'" NON-POLYMER 11 4 . data_comp_DOZ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DOZ O4 O OH1 0.000 0.000 0.000 0.000 -DOZ H4 H H 0.000 0.388 0.832 0.003 -DOZ ZN ZN ZN 0.000 -1.700 0.024 -0.013 -DOZ N2 N NT 0.000 -3.489 0.049 -0.027 -DOZ C8 C CH3 0.000 -4.027 0.002 1.338 -DOZ H83 H H 0.000 -5.085 0.018 1.302 -DOZ H82 H H 0.000 -3.704 -0.887 1.814 -DOZ H81 H H 0.000 -3.680 0.840 1.884 -DOZ C6 C CH3 0.000 -4.025 -1.050 -0.842 -DOZ H63 H H 0.000 -5.083 -1.013 -0.834 -DOZ H62 H H 0.000 -3.676 -0.955 -1.838 -DOZ H61 H H 0.000 -3.701 -1.976 -0.442 +DOZ ZN ZN ZN ZN 2.00 33.800 -26.838 -8.106 +DOZ N2 N2 N N -1 34.564 -24.962 -7.965 +DOZ O4 O4 O O -1 33.375 -27.503 -6.323 +DOZ C6 C6 C CH3 0 34.846 -24.665 -9.380 +DOZ C8 C8 C CH3 0 35.552 -24.733 -6.895 +DOZ H4 H4 H H 0 32.515 -27.562 -6.235 +DOZ H61 H61 H H 0 35.731 -24.317 -9.478 +DOZ H62 H62 H H 0 34.218 -24.021 -9.698 +DOZ H63 H63 H H 0 34.764 -25.465 -9.893 +DOZ H81 H81 H H 0 36.361 -24.380 -7.259 +DOZ H82 H82 H H 0 35.738 -25.559 -6.456 +DOZ H83 H83 H H 0 35.194 -24.114 -6.263 loop_ _chem_comp_tree.comp_id @@ -38,39 +40,56 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DOZ O4 n/a ZN START -DOZ H4 O4 . . -DOZ ZN O4 N2 . -DOZ N2 ZN C6 . -DOZ C8 N2 H81 . -DOZ H83 C8 . . -DOZ H82 C8 . . -DOZ H81 C8 . . -DOZ C6 N2 H61 . -DOZ H63 C6 . . -DOZ H62 C6 . . -DOZ H61 C6 . END +DOZ O4 n/a ZN START +DOZ H4 O4 . . +DOZ ZN O4 N2 . +DOZ N2 ZN C6 . +DOZ C8 N2 H81 . +DOZ H83 C8 . . +DOZ H82 C8 . . +DOZ H81 C8 . . +DOZ C6 N2 H61 . +DOZ H63 C6 . . +DOZ H62 C6 . . +DOZ H61 C6 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DOZ N2 N(CH3)2 +DOZ O4 O(H) +DOZ C6 C(NC)(H)3 +DOZ C8 C(NC)(H)3 +DOZ H4 H(O) +DOZ H61 H(CHHN) +DOZ H62 H(CHHN) +DOZ H63 H(CHHN) +DOZ H81 H(CHHN) +DOZ H82 H(CHHN) +DOZ H83 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DOZ N2 ZN single 2.160 0.020 2.160 0.020 -DOZ ZN O4 single 2.184 0.020 2.184 0.020 -DOZ C6 N2 single 1.469 0.020 1.469 0.020 -DOZ C8 N2 single 1.469 0.020 1.469 0.020 -DOZ H4 O4 single 0.970 0.012 0.839 0.014 -DOZ H61 C6 single 1.089 0.010 0.989 0.005 -DOZ H62 C6 single 1.089 0.010 0.989 0.005 -DOZ H63 C6 single 1.089 0.010 0.989 0.005 -DOZ H81 C8 single 1.089 0.010 0.989 0.005 -DOZ H82 C8 single 1.089 0.010 0.989 0.005 -DOZ H83 C8 single 1.089 0.010 0.989 0.005 +DOZ ZN N2 SING n 2.03 0.05 2.03 0.05 +DOZ ZN O4 SING n 1.95 0.04 1.95 0.04 +DOZ N2 C6 SINGLE n 1.456 0.0200 1.456 0.0200 +DOZ N2 C8 SINGLE n 1.456 0.0200 1.456 0.0200 +DOZ O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +DOZ C6 H61 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C6 H62 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C6 H63 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C8 H81 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C8 H82 SINGLE n 1.092 0.0100 0.954 0.0200 +DOZ C8 H83 SINGLE n 1.092 0.0100 0.954 0.0200 loop_ _chem_comp_angle.comp_id @@ -79,23 +98,21 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DOZ H4 O4 ZN 120.000 3.000 -DOZ O4 ZN N2 180.000 3.000 -DOZ ZN N2 C8 109.500 3.000 -DOZ ZN N2 C6 109.500 3.000 -DOZ C8 N2 C6 109.470 3.000 -DOZ N2 C8 H83 109.470 3.000 -DOZ N2 C8 H82 109.470 3.000 -DOZ N2 C8 H81 109.470 3.000 -DOZ H83 C8 H82 109.470 3.000 -DOZ H83 C8 H81 109.470 3.000 -DOZ H82 C8 H81 109.470 3.000 -DOZ N2 C6 H63 109.470 3.000 -DOZ N2 C6 H62 109.470 3.000 -DOZ N2 C6 H61 109.470 3.000 -DOZ H63 C6 H62 109.470 3.000 -DOZ H63 C6 H61 109.470 3.000 -DOZ H62 C6 H61 109.470 3.000 +DOZ ZN O4 H4 109.47 5.0 +DOZ C6 N2 C8 112.459 3.00 +DOZ N2 C6 H61 109.463 1.50 +DOZ N2 C6 H62 109.463 1.50 +DOZ N2 C6 H63 109.463 1.50 +DOZ H61 C6 H62 109.420 1.50 +DOZ H61 C6 H63 109.420 1.50 +DOZ H62 C6 H63 109.420 1.50 +DOZ N2 C8 H81 109.463 1.50 +DOZ N2 C8 H82 109.463 1.50 +DOZ N2 C8 H83 109.463 1.50 +DOZ H81 C8 H82 109.420 1.50 +DOZ H81 C8 H83 109.420 1.50 +DOZ H82 C8 H83 109.420 1.50 +DOZ N2 ZN O4 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -107,18 +124,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DOZ var_1 H4 O4 ZN N2 180.000 20.000 1 -DOZ var_2 C8 N2 ZN O4 180.000 20.000 1 -DOZ var_3 ZN N2 C8 H81 59.996 20.000 1 -DOZ var_4 ZN N2 C6 H61 60.000 20.000 1 +DOZ sp2_sp3_1 C8 N2 C6 H61 0.000 20.0 6 +DOZ sp2_sp3_4 C6 N2 C8 H81 0.000 20.0 6 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DOZ acedrg 290 "dictionary generator" +DOZ acedrg_database 12 "data source" +DOZ rdkit 2019.09.1 "Chemoinformatics tool" +DOZ servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DOZ chir_01 N2 ZN C6 C8 negativ -DOZ chir_02 ZN O4 N2 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DOZ servalcat 0.4.62 'optimization tool' diff --git a/d/DRB.cif b/d/DRB.cif index 5874ff7ae5..f768951ed9 100644 --- a/d/DRB.cif +++ b/d/DRB.cif @@ -7,134 +7,136 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DRB DRB '. ' NON-POLYMER 116 59 . +DRB DRB "DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 115 58 . data_comp_DRB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DRB O47 O O 0.000 0.000 0.000 0.000 -DRB C48 C C 0.000 -0.296 -0.771 0.889 -DRB N49 N NH1 0.000 0.671 -1.369 1.612 -DRB H49 H H 0.000 0.425 -2.011 2.352 -DRB C53 C CH1 0.000 2.080 -1.090 1.323 -DRB H53 H H 0.000 2.190 -0.040 1.016 -DRB C54 C CH1 0.000 2.561 -2.004 0.195 -DRB H54 H H 0.000 1.959 -1.821 -0.707 -DRB C55 C CH2 0.000 4.033 -1.711 -0.107 -DRB H552 H H 0.000 4.141 -0.669 -0.413 -DRB H551 H H 0.000 4.375 -2.363 -0.913 -DRB C56 C CH1 0.000 4.870 -1.966 1.148 -DRB H56 H H 0.000 5.927 -1.756 0.932 -DRB C57 C CH2 0.000 4.718 -3.427 1.574 -DRB H571 H H 0.000 5.317 -3.610 2.468 -DRB H572 H H 0.000 5.062 -4.079 0.768 -DRB C59 C CH2 0.000 4.389 -1.053 2.277 -DRB H592 H H 0.000 4.500 -0.010 1.972 -DRB H591 H H 0.000 4.989 -1.235 3.171 -DRB C52 C CH1 0.000 2.918 -1.345 2.578 -DRB H52 H H 0.000 2.573 -0.688 3.389 -DRB C51 C CH2 0.000 2.765 -2.807 3.004 -DRB H511 H H 0.000 1.715 -3.014 3.219 -DRB H512 H H 0.000 3.362 -2.988 3.900 -DRB C58 C CH2 0.000 2.409 -3.465 0.620 -DRB H582 H H 0.000 2.753 -4.116 -0.186 -DRB H581 H H 0.000 1.359 -3.674 0.833 -DRB C50 C CH1 0.000 3.246 -3.720 1.876 -DRB H50 H H 0.000 3.136 -4.770 2.182 -DRB C46 C CH2 0.000 -1.745 -1.059 1.186 -DRB H462 H H 0.000 -1.969 -0.775 2.216 -DRB H461 H H 0.000 -1.938 -2.126 1.054 -DRB C45 C CH2 0.000 -2.630 -0.257 0.229 -DRB H452 H H 0.000 -2.404 -0.542 -0.800 -DRB H451 H H 0.000 -2.435 0.809 0.362 -DRB C44 C CH2 0.000 -4.102 -0.550 0.530 -DRB H442 H H 0.000 -4.326 -0.265 1.560 -DRB H441 H H 0.000 -4.295 -1.616 0.398 -DRB C43 C CH2 0.000 -4.987 0.252 -0.426 -DRB H432 H H 0.000 -4.761 -0.032 -1.456 -DRB H431 H H 0.000 -4.792 1.319 -0.294 -DRB C42 C CH2 0.000 -6.459 -0.040 -0.126 -DRB H422 H H 0.000 -6.683 0.244 0.905 -DRB H421 H H 0.000 -6.651 -1.107 -0.258 -DRB C41 C CH2 0.000 -7.344 0.762 -1.082 -DRB H412 H H 0.000 -7.117 0.477 -2.112 -DRB H411 H H 0.000 -7.149 1.828 -0.949 -DRB C40 C CH2 0.000 -8.815 0.469 -0.781 -DRB H402 H H 0.000 -9.039 0.754 0.249 -DRB H401 H H 0.000 -9.008 -0.598 -0.913 -DRB C39 C CH2 0.000 -9.700 1.271 -1.738 -DRB H392 H H 0.000 -9.474 0.986 -2.767 -DRB H391 H H 0.000 -9.505 2.338 -1.605 -DRB C22 C CR6 0.000 -11.149 0.983 -1.441 -DRB C21 C CR16 0.000 -11.848 1.800 -0.624 -DRB H21 H H 0.000 -11.362 2.662 -0.183 -DRB C23 C CR16 0.000 -11.802 -0.180 -2.036 -DRB H23 H H 0.000 -11.251 -0.837 -2.697 -DRB C24 C CR16 0.000 -13.087 -0.426 -1.758 -DRB H24 H H 0.000 -13.572 -1.289 -2.198 -DRB N25 N NR6 0.000 -13.810 0.411 -0.909 -DRB C20 C CR6 0.000 -13.227 1.537 -0.333 -DRB C19 C CR6 0.000 -13.999 2.339 0.485 -DRB C18 C CR16 0.000 -13.499 3.524 1.120 -DRB H18 H H 0.000 -12.470 3.822 0.966 -DRB C17 C CR6 0.000 -14.301 4.271 1.908 -DRB C38 C CH3 0.000 -13.763 5.513 2.570 -DRB H381 H H 0.000 -13.910 6.345 1.932 -DRB H382 H H 0.000 -14.273 5.674 3.484 -DRB H383 H H 0.000 -12.728 5.392 2.760 -DRB C16 C CR16 0.000 -15.690 3.872 2.115 -DRB H16 H H 0.000 -16.341 4.466 2.744 -DRB C15 C CR16 0.000 -16.152 2.765 1.522 -DRB H15 H H 0.000 -17.183 2.470 1.676 -DRB N14 N NR6 0.000 -15.329 1.987 0.709 -DRB RU RU RU 2.000 -15.747 0.271 -0.300 -DRB N37 N NR6 0.000 -15.956 -1.526 -1.233 -DRB C36 C CR16 0.000 -16.336 -1.806 -2.544 -DRB H36 H H 0.000 -16.572 -0.990 -3.217 -DRB C35 C CR16 0.000 -16.415 -3.067 -2.985 -DRB H35 H H 0.000 -16.711 -3.271 -4.007 -DRB C34 C CR16 0.000 -16.097 -4.166 -2.076 -DRB H34 H H 0.000 -16.154 -5.191 -2.422 -DRB C33 C CR16 0.000 -15.731 -3.900 -0.805 -DRB H33 H H 0.000 -15.497 -4.716 -0.133 -DRB C32 C CR6 0.000 -15.649 -2.547 -0.336 -DRB C31 C CR6 0.000 -15.282 -2.213 0.953 -DRB C30 C CR16 0.000 -14.953 -3.183 1.957 -DRB H30 H H 0.000 -14.995 -4.238 1.718 -DRB C29 C CR16 0.000 -14.592 -2.792 3.198 -DRB H29 H H 0.000 -14.344 -3.532 3.949 -DRB C28 C CR16 0.000 -14.535 -1.370 3.525 -DRB H28 H H 0.000 -14.243 -1.048 4.518 -DRB C27 C CR16 0.000 -14.847 -0.468 2.587 -DRB H27 H H 0.000 -14.807 0.587 2.827 -DRB N26 N NR6 0.000 -15.223 -0.866 1.305 -DRB N13 N NR6 0.000 -17.703 0.274 0.257 -DRB C12 C CR16 0.000 -18.846 -0.193 -0.393 -DRB H12 H H 0.000 -18.753 -0.652 -1.370 -DRB C11 C CR16 0.000 -20.054 -0.084 0.172 -DRB H11 H H 0.000 -20.933 -0.450 -0.345 -DRB C10 C CR16 0.000 -20.178 0.532 1.490 -DRB H10 H H 0.000 -21.151 0.625 1.957 -DRB C9 C CR16 0.000 -19.076 0.987 2.124 -DRB H9 H H 0.000 -19.172 1.467 3.090 -DRB C8 C CR6 0.000 -17.780 0.838 1.529 -DRB C7 C CR6 0.000 -16.613 1.267 2.136 -DRB N2 N NR6 0.000 -15.408 1.113 1.452 -DRB C6 C CR16 0.000 -16.579 1.866 3.437 -DRB H6 H H 0.000 -17.500 1.997 3.992 -DRB C5 C CR16 0.000 -15.409 2.268 3.978 -DRB H5 H H 0.000 -15.392 2.721 4.961 -DRB C4 C CR16 0.000 -14.166 2.088 3.232 -DRB H4 H H 0.000 -13.223 2.406 3.659 -DRB C3 C CR16 0.000 -14.202 1.527 2.017 -DRB H3 H H 0.000 -13.280 1.393 1.465 +DRB RU RU RU RU 6.00 8.870 1.154 17.017 +DRB N2 N2 N NRD6 -1 9.963 0.940 18.789 +DRB C3 C3 C CR16 0 9.699 0.774 20.099 +DRB C4 C4 C CR16 0 10.624 1.074 21.088 +DRB C5 C5 C CR16 0 11.896 1.472 20.712 +DRB C6 C6 C CR16 0 12.222 1.499 19.363 +DRB C7 C7 C CR6 0 11.241 1.108 18.408 +DRB C8 C8 C CR6 0 11.588 0.904 16.971 +DRB C9 C9 C CR16 0 12.757 0.197 16.573 +DRB C10 C10 C CR16 0 13.159 0.258 15.246 +DRB C11 C11 C CR16 0 12.406 0.999 14.348 +DRB C12 C12 C CR16 0 11.235 1.594 14.795 +DRB N13 N13 N NRD6 -1 10.754 1.389 16.037 +DRB N14 N14 N NRD6 -1 7.029 1.036 18.093 +DRB C15 C15 C CR16 0 6.376 0.073 18.768 +DRB C16 C16 C CR16 0 5.815 0.292 20.019 +DRB C17 C17 C CR6 0 5.876 1.565 20.604 +DRB C18 C18 C CR16 0 6.502 2.570 19.863 +DRB C19 C19 C CR6 0 6.999 2.290 18.571 +DRB C20 C20 C CR6 0 7.512 3.375 17.693 +DRB C21 C21 C CR16 0 6.693 4.468 17.336 +DRB C22 C22 C CR6 0 7.106 5.353 16.331 +DRB C23 C23 C CR16 0 8.393 5.179 15.832 +DRB C24 C24 C CR16 0 9.199 4.159 16.320 +DRB N25 N25 N NRD6 -1 8.767 3.268 17.233 +DRB N26 N26 N NRD6 -1 8.857 -0.897 16.776 +DRB C27 C27 C CR16 0 9.349 -1.915 17.506 +DRB C28 C28 C CR16 0 10.205 -2.866 16.973 +DRB C29 C29 C CR16 0 10.519 -2.798 15.625 +DRB C30 C30 C CR16 0 9.919 -1.822 14.841 +DRB C31 C31 C CR6 0 8.974 -0.936 15.438 +DRB C32 C32 C CR6 0 8.132 0.004 14.636 +DRB C33 C33 C CR16 0 7.640 -0.339 13.339 +DRB C34 C34 C CR16 0 6.805 0.545 12.672 +DRB C35 C35 C CR16 0 6.413 1.707 13.309 +DRB C36 C36 C CR16 0 6.917 1.981 14.569 +DRB N37 N37 N NRD6 -1 7.840 1.206 15.173 +DRB C38 C38 C CH3 0 5.272 1.848 21.966 +DRB C39 C39 C CH2 0 6.179 6.454 15.824 +DRB C40 C40 C CH2 0 5.036 5.923 14.932 +DRB C41 C41 C CH2 0 3.661 5.724 15.573 +DRB C42 C42 C CH2 0 2.724 6.931 15.623 +DRB C43 C43 C CH2 0 1.336 6.701 16.231 +DRB C44 C44 C CH2 0 1.039 7.273 17.624 +DRB C45 C45 C CH2 0 0.307 8.618 17.715 +DRB C46 C46 C CH2 0 -0.825 8.712 18.759 +DRB O47 O47 O O 0 -0.295 10.576 20.144 +DRB C48 C48 C C 0 -0.393 9.352 20.067 +DRB N49 N49 N NH1 0 -0.037 8.521 21.067 +DRB C50 C50 C CH1 0 3.211 8.484 24.016 +DRB C51 C51 C CH2 0 1.778 8.839 24.504 +DRB C52 C52 C CH1 0 0.738 8.243 23.525 +DRB C53 C53 C CH1 0 0.954 8.854 22.101 +DRB C54 C54 C CH1 0 2.391 8.474 21.622 +DRB C55 C55 C CH2 0 2.557 6.935 21.582 +DRB C56 C56 C CH1 0 2.339 6.352 23.005 +DRB C57 C57 C CH2 0 3.381 6.949 23.976 +DRB C58 C58 C CH2 0 3.437 9.070 22.594 +DRB C59 C59 C CH2 0 0.907 6.705 23.493 +DRB H3 H3 H H 0 8.851 0.461 20.358 +DRB H4 H4 H H 0 10.415 1.006 22.004 +DRB H5 H5 H H 0 12.539 1.698 21.362 +DRB H6 H6 H H 0 13.092 1.730 19.088 +DRB H9 H9 H H 0 13.279 -0.260 17.209 +DRB H10 H10 H H 0 13.949 -0.174 14.966 +DRB H11 H11 H H 0 12.707 1.091 13.460 +DRB H12 H12 H H 0 10.748 2.140 14.201 +DRB H15 H15 H H 0 6.302 -0.784 18.384 +DRB H16 H16 H H 0 5.381 -0.400 20.491 +DRB H18 H18 H H 0 6.556 3.448 20.209 +DRB H21 H21 H H 0 5.838 4.563 17.728 +DRB H23 H23 H H 0 8.699 5.772 15.164 +DRB H24 H24 H H 0 10.078 4.086 15.990 +DRB H27 H27 H H 0 9.115 -1.978 18.417 +DRB H28 H28 H H 0 10.575 -3.555 17.498 +DRB H29 H29 H H 0 11.117 -3.416 15.242 +DRB H30 H30 H H 0 10.105 -1.774 13.920 +DRB H33 H33 H H 0 7.871 -1.159 12.942 +DRB H34 H34 H H 0 6.489 0.343 11.809 +DRB H35 H35 H H 0 5.805 2.285 12.880 +DRB H36 H36 H H 0 6.608 2.750 15.008 +DRB H383 H383 H H 0 5.760 2.568 22.400 +DRB H382 H382 H H 0 5.323 1.052 22.520 +DRB H381 H381 H H 0 4.342 2.108 21.862 +DRB H392 H392 H H 0 6.703 7.104 15.309 +DRB H391 H391 H H 0 5.796 6.927 16.594 +DRB H402 H402 H H 0 5.319 5.060 14.557 +DRB H401 H401 H H 0 4.936 6.539 14.173 +DRB H412 H412 H H 0 3.793 5.399 16.491 +DRB H411 H411 H H 0 3.205 5.004 15.083 +DRB H422 H422 H H 0 2.601 7.259 14.705 +DRB H421 H421 H H 0 3.174 7.649 16.121 +DRB H432 H432 H H 0 1.173 5.733 16.270 +DRB H431 H431 H H 0 0.673 7.059 15.601 +DRB H442 H442 H H 0 1.890 7.363 18.107 +DRB H441 H441 H H 0 0.520 6.597 18.112 +DRB H452 H452 H H 0 -0.071 8.837 16.836 +DRB H451 H451 H H 0 0.974 9.313 17.914 +DRB H462 H462 H H 0 -1.188 7.818 18.938 +DRB H461 H461 H H 0 -1.552 9.249 18.378 +DRB H49 H49 H H 0 -0.342 7.704 21.033 +DRB H50 H50 H H 0 3.878 8.873 24.641 +DRB H512 H512 H H 0 1.672 9.822 24.551 +DRB H511 H511 H H 0 1.632 8.476 25.413 +DRB H52 H52 H H 0 -0.181 8.467 23.845 +DRB H53 H53 H H 0 0.938 9.840 22.213 +DRB H54 H54 H H 0 2.543 8.844 20.708 +DRB H552 H552 H H 0 3.463 6.703 21.258 +DRB H551 H551 H H 0 1.901 6.542 20.953 +DRB H56 H56 H H 0 2.443 5.365 22.977 +DRB H572 H572 H H 0 3.255 6.573 24.880 +DRB H571 H571 H H 0 4.292 6.718 23.677 +DRB H582 H582 H H 0 4.350 8.852 22.280 +DRB H581 H581 H H 0 3.352 10.055 22.618 +DRB H592 H592 H H 0 0.236 6.306 22.885 +DRB H591 H591 H H 0 0.756 6.332 24.397 loop_ _chem_comp_tree.comp_id @@ -142,271 +144,392 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DRB O47 n/a C48 START -DRB C48 O47 C46 . -DRB N49 C48 C53 . -DRB H49 N49 . . -DRB C53 N49 C54 . -DRB H53 C53 . . -DRB C54 C53 C58 . -DRB H54 C54 . . -DRB C55 C54 C56 . -DRB H552 C55 . . -DRB H551 C55 . . -DRB C56 C55 C59 . -DRB H56 C56 . . -DRB C57 C56 H572 . -DRB H571 C57 . . -DRB H572 C57 . . -DRB C59 C56 C52 . -DRB H592 C59 . . -DRB H591 C59 . . -DRB C52 C59 C51 . -DRB H52 C52 . . -DRB C51 C52 H512 . -DRB H511 C51 . . -DRB H512 C51 . . -DRB C58 C54 C50 . -DRB H582 C58 . . -DRB H581 C58 . . -DRB C50 C58 H50 . -DRB H50 C50 . . -DRB C46 C48 C45 . -DRB H462 C46 . . -DRB H461 C46 . . -DRB C45 C46 C44 . -DRB H452 C45 . . -DRB H451 C45 . . -DRB C44 C45 C43 . -DRB H442 C44 . . -DRB H441 C44 . . -DRB C43 C44 C42 . -DRB H432 C43 . . -DRB H431 C43 . . -DRB C42 C43 C41 . -DRB H422 C42 . . -DRB H421 C42 . . -DRB C41 C42 C40 . -DRB H412 C41 . . -DRB H411 C41 . . -DRB C40 C41 C39 . -DRB H402 C40 . . -DRB H401 C40 . . -DRB C39 C40 C22 . -DRB H392 C39 . . -DRB H391 C39 . . -DRB C22 C39 C23 . -DRB C21 C22 H21 . -DRB H21 C21 . . -DRB C23 C22 C24 . -DRB H23 C23 . . -DRB C24 C23 N25 . -DRB H24 C24 . . -DRB N25 C24 RU . -DRB C20 N25 C19 . -DRB C19 C20 N14 . -DRB C18 C19 C17 . -DRB H18 C18 . . -DRB C17 C18 C16 . -DRB C38 C17 H383 . -DRB H381 C38 . . -DRB H382 C38 . . -DRB H383 C38 . . -DRB C16 C17 C15 . -DRB H16 C16 . . -DRB C15 C16 H15 . -DRB H15 C15 . . -DRB N14 C19 . . -DRB RU N25 N13 . -DRB N37 RU C32 . -DRB C36 N37 C35 . -DRB H36 C36 . . -DRB C35 C36 C34 . -DRB H35 C35 . . -DRB C34 C35 C33 . -DRB H34 C34 . . -DRB C33 C34 H33 . -DRB H33 C33 . . -DRB C32 N37 C31 . -DRB C31 C32 N26 . -DRB C30 C31 C29 . -DRB H30 C30 . . -DRB C29 C30 C28 . -DRB H29 C29 . . -DRB C28 C29 C27 . -DRB H28 C28 . . -DRB C27 C28 H27 . -DRB H27 C27 . . -DRB N26 C31 . . -DRB N13 RU C8 . -DRB C12 N13 C11 . -DRB H12 C12 . . -DRB C11 C12 C10 . -DRB H11 C11 . . -DRB C10 C11 C9 . -DRB H10 C10 . . -DRB C9 C10 H9 . -DRB H9 C9 . . -DRB C8 N13 C7 . -DRB C7 C8 C6 . -DRB N2 C7 . . -DRB C6 C7 C5 . -DRB H6 C6 . . -DRB C5 C6 C4 . -DRB H5 C5 . . -DRB C4 C5 C3 . -DRB H4 C4 . . -DRB C3 C4 H3 . -DRB H3 C3 . END -DRB RU N2 . ADD -DRB RU N14 . ADD -DRB RU N26 . ADD -DRB N2 C3 . ADD -DRB C8 C9 . ADD -DRB N14 C15 . ADD -DRB C20 C21 . ADD -DRB N26 C27 . ADD -DRB C32 C33 . ADD -DRB C50 C51 . ADD -DRB C50 C57 . ADD -DRB C52 C53 . ADD +DRB O47 n/a C48 START +DRB C48 O47 C46 . +DRB N49 C48 C53 . +DRB H49 N49 . . +DRB C53 N49 C54 . +DRB H53 C53 . . +DRB C54 C53 C58 . +DRB H54 C54 . . +DRB C55 C54 C56 . +DRB H552 C55 . . +DRB H551 C55 . . +DRB C56 C55 C59 . +DRB H56 C56 . . +DRB C57 C56 H572 . +DRB H571 C57 . . +DRB H572 C57 . . +DRB C59 C56 C52 . +DRB H592 C59 . . +DRB H591 C59 . . +DRB C52 C59 C51 . +DRB H52 C52 . . +DRB C51 C52 H512 . +DRB H511 C51 . . +DRB H512 C51 . . +DRB C58 C54 C50 . +DRB H582 C58 . . +DRB H581 C58 . . +DRB C50 C58 H50 . +DRB H50 C50 . . +DRB C46 C48 C45 . +DRB H462 C46 . . +DRB H461 C46 . . +DRB C45 C46 C44 . +DRB H452 C45 . . +DRB H451 C45 . . +DRB C44 C45 C43 . +DRB H442 C44 . . +DRB H441 C44 . . +DRB C43 C44 C42 . +DRB H432 C43 . . +DRB H431 C43 . . +DRB C42 C43 C41 . +DRB H422 C42 . . +DRB H421 C42 . . +DRB C41 C42 C40 . +DRB H412 C41 . . +DRB H411 C41 . . +DRB C40 C41 C39 . +DRB H402 C40 . . +DRB H401 C40 . . +DRB C39 C40 C22 . +DRB H392 C39 . . +DRB H391 C39 . . +DRB C22 C39 C23 . +DRB C21 C22 H21 . +DRB H21 C21 . . +DRB C23 C22 C24 . +DRB H23 C23 . . +DRB C24 C23 N25 . +DRB H24 C24 . . +DRB N25 C24 RU . +DRB C20 N25 C19 . +DRB C19 C20 N14 . +DRB C18 C19 C17 . +DRB H18 C18 . . +DRB C17 C18 C16 . +DRB C38 C17 H383 . +DRB H381 C38 . . +DRB H382 C38 . . +DRB H383 C38 . . +DRB C16 C17 C15 . +DRB H16 C16 . . +DRB C15 C16 H15 . +DRB H15 C15 . . +DRB N14 C19 . . +DRB RU N25 N13 . +DRB N37 RU C32 . +DRB C36 N37 C35 . +DRB H36 C36 . . +DRB C35 C36 C34 . +DRB H35 C35 . . +DRB C34 C35 C33 . +DRB H34 C34 . . +DRB C33 C34 H33 . +DRB H33 C33 . . +DRB C32 N37 C31 . +DRB C31 C32 N26 . +DRB C30 C31 C29 . +DRB H30 C30 . . +DRB C29 C30 C28 . +DRB H29 C29 . . +DRB C28 C29 C27 . +DRB H28 C28 . . +DRB C27 C28 H27 . +DRB H27 C27 . . +DRB N26 C31 . . +DRB N13 RU C8 . +DRB C12 N13 C11 . +DRB H12 C12 . . +DRB C11 C12 C10 . +DRB H11 C11 . . +DRB C10 C11 C9 . +DRB H10 C10 . . +DRB C9 C10 H9 . +DRB H9 C9 . . +DRB C8 N13 C7 . +DRB C7 C8 C6 . +DRB N2 C7 . . +DRB C6 C7 C5 . +DRB H6 C6 . . +DRB C5 C6 C4 . +DRB H5 C5 . . +DRB C4 C5 C3 . +DRB H4 C4 . . +DRB C3 C4 H3 . +DRB H3 C3 . END +DRB RU N2 . ADD +DRB RU N14 . ADD +DRB RU N26 . ADD +DRB N2 C3 . ADD +DRB C8 C9 . ADD +DRB N14 C15 . ADD +DRB C20 C21 . ADD +DRB N26 C27 . ADD +DRB C32 C33 . ADD +DRB C50 C51 . ADD +DRB C50 C57 . ADD +DRB C52 C53 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DRB N2 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB C3 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DRB C4 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C5 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRB C6 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C7 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){3|C<3>,3|H<1>} +DRB C8 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){3|C<3>,3|H<1>} +DRB C9 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C10 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRB C11 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C12 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DRB N13 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB N14 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB C15 C[6](C[6]C[6]H)(N[6]C[6])(H){1|C<4>,2|C<3>} +DRB C16 C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C17 C[6](C[6]C[6]H)2(CH3){1|C<3>,1|H<1>,1|N<2>} +DRB C18 C[6](C[6]C[6]N[6])(C[6]C[6]C)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C19 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){1|C<4>,2|H<1>,3|C<3>} +DRB C20 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){1|C<4>,2|H<1>,3|C<3>} +DRB C21 C[6](C[6]C[6]N[6])(C[6]C[6]C)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C22 C[6](C[6]C[6]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>} +DRB C23 C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C24 C[6](C[6]C[6]H)(N[6]C[6])(H){1|C<4>,2|C<3>} +DRB N25 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB N26 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB C27 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DRB C28 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C29 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRB C30 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C31 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){3|C<3>,3|H<1>} +DRB C32 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){3|C<3>,3|H<1>} +DRB C33 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRB C34 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRB C35 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>} +DRB C36 C[6](C[6]C[6]H)(N[6]C[6])(H){1|H<1>,2|C<3>} +DRB N37 N[6](C[6]C[6]2)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +DRB C38 C(C[6]C[6]2)(H)3 +DRB C39 C(C[6]C[6]2)(CCHH)(H)2 +DRB C40 C(CC[6]HH)(CCHH)(H)2 +DRB C41 C(CCHH)2(H)2 +DRB C42 C(CCHH)2(H)2 +DRB C43 C(CCHH)2(H)2 +DRB C44 C(CCHH)2(H)2 +DRB C45 C(CCHH)2(H)2 +DRB C46 C(CCHH)(CNO)(H)2 +DRB O47 O(CCN) +DRB C48 C(NC[6,6]H)(CCHH)(O) +DRB N49 N(C[6,6]C[3x6]2H)(CCO)(H) +DRB C50 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +DRB C51 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +DRB C52 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +DRB C53 C[6,6](C[3x6]C[6,6]2H)2(NCH)(H){2|C<4>,8|H<1>} +DRB C54 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +DRB C55 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +DRB C56 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +DRB C57 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +DRB C58 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +DRB C59 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +DRB H3 H(C[6]C[6]N[6]) +DRB H4 H(C[6]C[6]2) +DRB H5 H(C[6]C[6]2) +DRB H6 H(C[6]C[6]2) +DRB H9 H(C[6]C[6]2) +DRB H10 H(C[6]C[6]2) +DRB H11 H(C[6]C[6]2) +DRB H12 H(C[6]C[6]N[6]) +DRB H15 H(C[6]C[6]N[6]) +DRB H16 H(C[6]C[6]2) +DRB H18 H(C[6]C[6]2) +DRB H21 H(C[6]C[6]2) +DRB H23 H(C[6]C[6]2) +DRB H24 H(C[6]C[6]N[6]) +DRB H27 H(C[6]C[6]N[6]) +DRB H28 H(C[6]C[6]2) +DRB H29 H(C[6]C[6]2) +DRB H30 H(C[6]C[6]2) +DRB H33 H(C[6]C[6]2) +DRB H34 H(C[6]C[6]2) +DRB H35 H(C[6]C[6]2) +DRB H36 H(C[6]C[6]N[6]) +DRB H383 H(CC[6]HH) +DRB H382 H(CC[6]HH) +DRB H381 H(CC[6]HH) +DRB H392 H(CC[6]CH) +DRB H391 H(CC[6]CH) +DRB H402 H(CCCH) +DRB H401 H(CCCH) +DRB H412 H(CCCH) +DRB H411 H(CCCH) +DRB H422 H(CCCH) +DRB H421 H(CCCH) +DRB H432 H(CCCH) +DRB H431 H(CCCH) +DRB H442 H(CCCH) +DRB H441 H(CCCH) +DRB H452 H(CCCH) +DRB H451 H(CCCH) +DRB H462 H(CCCH) +DRB H461 H(CCCH) +DRB H49 H(NC[6,6]C) +DRB H50 H(C[3x6]C[6,6]3) +DRB H512 H(C[6,6]C[3x6]2H) +DRB H511 H(C[6,6]C[3x6]2H) +DRB H52 H(C[3x6]C[6,6]3) +DRB H53 H(C[6,6]C[3x6]2N) +DRB H54 H(C[3x6]C[6,6]3) +DRB H552 H(C[6,6]C[3x6]2H) +DRB H551 H(C[6,6]C[3x6]2H) +DRB H56 H(C[3x6]C[6,6]3) +DRB H572 H(C[6,6]C[3x6]2H) +DRB H571 H(C[6,6]C[3x6]2H) +DRB H582 H(C[6,6]C[3x6]2H) +DRB H581 H(C[6,6]C[3x6]2H) +DRB H592 H(C[6,6]C[3x6]2H) +DRB H591 H(C[6,6]C[3x6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DRB RU N2 single 2.034 0.020 2.034 0.020 -DRB N13 RU single 2.034 0.020 2.034 0.020 -DRB RU N14 single 2.033 0.020 2.033 0.020 -DRB RU N25 single 2.035 0.020 2.035 0.020 -DRB RU N26 single 2.035 0.020 2.035 0.020 -DRB N37 RU single 2.036 0.020 2.036 0.020 -DRB N2 C3 single 1.337 0.020 1.337 0.020 -DRB N2 C7 single 1.410 0.020 1.410 0.020 -DRB C3 C4 double 1.390 0.020 1.390 0.020 -DRB H3 C3 single 1.082 0.013 0.975 0.010 -DRB C4 C5 single 1.390 0.020 1.390 0.020 -DRB H4 C4 single 1.082 0.013 0.975 0.010 -DRB C5 C6 double 1.390 0.020 1.390 0.020 -DRB H5 C5 single 1.082 0.013 0.975 0.010 -DRB C6 C7 single 1.390 0.020 1.390 0.020 -DRB H6 C6 single 1.082 0.013 0.975 0.010 -DRB C7 C8 double 1.487 0.020 1.487 0.020 -DRB C8 C9 single 1.390 0.020 1.390 0.020 -DRB C8 N13 single 1.410 0.020 1.410 0.020 -DRB C9 C10 double 1.390 0.020 1.390 0.020 -DRB H9 C9 single 1.082 0.013 0.975 0.010 -DRB C10 C11 single 1.390 0.020 1.390 0.020 -DRB H10 C10 single 1.082 0.013 0.975 0.010 -DRB C11 C12 double 1.390 0.020 1.390 0.020 -DRB H11 C11 single 1.082 0.013 0.975 0.010 -DRB C12 N13 single 1.337 0.020 1.337 0.020 -DRB H12 C12 single 1.082 0.013 0.975 0.010 -DRB N14 C15 single 1.337 0.020 1.337 0.020 -DRB N14 C19 single 1.410 0.020 1.410 0.020 -DRB C15 C16 double 1.390 0.020 1.390 0.020 -DRB H15 C15 single 1.082 0.013 0.975 0.010 -DRB C16 C17 single 1.390 0.020 1.390 0.020 -DRB H16 C16 single 1.082 0.013 0.975 0.010 -DRB C17 C18 double 1.390 0.020 1.390 0.020 -DRB C38 C17 single 1.506 0.020 1.506 0.020 -DRB C18 C19 single 1.390 0.020 1.390 0.020 -DRB H18 C18 single 1.082 0.013 0.975 0.010 -DRB C19 C20 double 1.487 0.020 1.487 0.020 -DRB C20 C21 single 1.390 0.020 1.390 0.020 -DRB C20 N25 single 1.410 0.020 1.410 0.020 -DRB C21 C22 double 1.390 0.020 1.390 0.020 -DRB H21 C21 single 1.082 0.013 0.975 0.010 -DRB C23 C22 single 1.390 0.020 1.390 0.020 -DRB C22 C39 single 1.511 0.020 1.511 0.020 -DRB C24 C23 double 1.390 0.020 1.390 0.020 -DRB H23 C23 single 1.082 0.013 0.975 0.010 -DRB N25 C24 single 1.337 0.020 1.337 0.020 -DRB H24 C24 single 1.082 0.013 0.975 0.010 -DRB N26 C27 single 1.337 0.020 1.337 0.020 -DRB N26 C31 single 1.410 0.020 1.410 0.020 -DRB C27 C28 double 1.390 0.020 1.390 0.020 -DRB H27 C27 single 1.082 0.013 0.975 0.010 -DRB C28 C29 single 1.390 0.020 1.390 0.020 -DRB H28 C28 single 1.082 0.013 0.975 0.010 -DRB C29 C30 double 1.390 0.020 1.390 0.020 -DRB H29 C29 single 1.082 0.013 0.975 0.010 -DRB C30 C31 single 1.390 0.020 1.390 0.020 -DRB H30 C30 single 1.082 0.013 0.975 0.010 -DRB C31 C32 double 1.487 0.020 1.487 0.020 -DRB C32 C33 single 1.390 0.020 1.390 0.020 -DRB C32 N37 single 1.410 0.020 1.410 0.020 -DRB C33 C34 double 1.390 0.020 1.390 0.020 -DRB H33 C33 single 1.082 0.013 0.975 0.010 -DRB C34 C35 single 1.390 0.020 1.390 0.020 -DRB H34 C34 single 1.082 0.013 0.975 0.010 -DRB C35 C36 double 1.390 0.020 1.390 0.020 -DRB H35 C35 single 1.082 0.013 0.975 0.010 -DRB C36 N37 single 1.337 0.020 1.337 0.020 -DRB H36 C36 single 1.082 0.013 0.975 0.010 -DRB H383 C38 single 1.089 0.010 0.989 0.005 -DRB H382 C38 single 1.089 0.010 0.989 0.005 -DRB H381 C38 single 1.089 0.010 0.989 0.005 -DRB C39 C40 single 1.524 0.020 1.524 0.020 -DRB H392 C39 single 1.089 0.010 0.989 0.005 -DRB H391 C39 single 1.089 0.010 0.989 0.005 -DRB C40 C41 single 1.524 0.020 1.524 0.020 -DRB H402 C40 single 1.089 0.010 0.989 0.005 -DRB H401 C40 single 1.089 0.010 0.989 0.005 -DRB C41 C42 single 1.524 0.020 1.524 0.020 -DRB H412 C41 single 1.089 0.010 0.989 0.005 -DRB H411 C41 single 1.089 0.010 0.989 0.005 -DRB C42 C43 single 1.524 0.020 1.524 0.020 -DRB H422 C42 single 1.089 0.010 0.989 0.005 -DRB H421 C42 single 1.089 0.010 0.989 0.005 -DRB C43 C44 single 1.524 0.020 1.524 0.020 -DRB H432 C43 single 1.089 0.010 0.989 0.005 -DRB H431 C43 single 1.089 0.010 0.989 0.005 -DRB C44 C45 single 1.524 0.020 1.524 0.020 -DRB H442 C44 single 1.089 0.010 0.989 0.005 -DRB H441 C44 single 1.089 0.010 0.989 0.005 -DRB C45 C46 single 1.524 0.020 1.524 0.020 -DRB H452 C45 single 1.089 0.010 0.989 0.005 -DRB H451 C45 single 1.089 0.010 0.989 0.005 -DRB C46 C48 single 1.510 0.020 1.510 0.020 -DRB H462 C46 single 1.089 0.010 0.989 0.005 -DRB H461 C46 single 1.089 0.010 0.989 0.005 -DRB C48 O47 double 1.220 0.020 1.220 0.020 -DRB N49 C48 single 1.330 0.020 1.330 0.020 -DRB C53 N49 single 1.450 0.020 1.450 0.020 -DRB H49 N49 single 1.016 0.010 0.899 0.007 -DRB C50 C51 single 1.524 0.020 1.524 0.020 -DRB C50 C57 single 1.524 0.020 1.524 0.020 -DRB C50 C58 single 1.524 0.020 1.524 0.020 -DRB H50 C50 single 1.089 0.010 0.989 0.005 -DRB C51 C52 single 1.524 0.020 1.524 0.020 -DRB H512 C51 single 1.089 0.010 0.989 0.005 -DRB H511 C51 single 1.089 0.010 0.989 0.005 -DRB C52 C53 single 1.524 0.020 1.524 0.020 -DRB C52 C59 single 1.524 0.020 1.524 0.020 -DRB H52 C52 single 1.089 0.010 0.989 0.005 -DRB C54 C53 single 1.524 0.020 1.524 0.020 -DRB H53 C53 single 1.089 0.010 0.989 0.005 -DRB C55 C54 single 1.524 0.020 1.524 0.020 -DRB C58 C54 single 1.524 0.020 1.524 0.020 -DRB H54 C54 single 1.089 0.010 0.989 0.005 -DRB C56 C55 single 1.524 0.020 1.524 0.020 -DRB H552 C55 single 1.089 0.010 0.989 0.005 -DRB H551 C55 single 1.089 0.010 0.989 0.005 -DRB C57 C56 single 1.524 0.020 1.524 0.020 -DRB C59 C56 single 1.524 0.020 1.524 0.020 -DRB H56 C56 single 1.089 0.010 0.989 0.005 -DRB H572 C57 single 1.089 0.010 0.989 0.005 -DRB H571 C57 single 1.089 0.010 0.989 0.005 -DRB H582 C58 single 1.089 0.010 0.989 0.005 -DRB H581 C58 single 1.089 0.010 0.989 0.005 -DRB H592 C59 single 1.089 0.010 0.989 0.005 -DRB H591 C59 single 1.089 0.010 0.989 0.005 +DRB RU N2 SING n 2.07 0.06 2.07 0.06 +DRB RU N13 SING n 2.07 0.06 2.07 0.06 +DRB RU N14 SING n 2.07 0.06 2.07 0.06 +DRB RU N25 SING n 2.07 0.06 2.07 0.06 +DRB RU N26 SING n 2.07 0.06 2.07 0.06 +DRB RU N37 SING n 2.07 0.06 2.07 0.06 +DRB N2 C3 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N2 C7 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C3 C4 DOUBLE n 1.369 0.0200 1.369 0.0200 +DRB C4 C5 SINGLE n 1.376 0.0163 1.376 0.0163 +DRB C5 C6 DOUBLE n 1.380 0.0143 1.380 0.0143 +DRB C6 C7 SINGLE n 1.395 0.0196 1.395 0.0196 +DRB C7 C8 DOUBLE n 1.486 0.0113 1.486 0.0113 +DRB C8 C9 SINGLE n 1.395 0.0196 1.395 0.0196 +DRB C8 N13 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C9 C10 DOUBLE n 1.380 0.0143 1.380 0.0143 +DRB C10 C11 SINGLE n 1.376 0.0163 1.376 0.0163 +DRB C11 C12 DOUBLE n 1.369 0.0200 1.369 0.0200 +DRB C12 N13 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N14 C15 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N14 C19 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C15 C16 DOUBLE n 1.374 0.0175 1.374 0.0175 +DRB C16 C17 SINGLE n 1.387 0.0157 1.387 0.0157 +DRB C17 C18 DOUBLE n 1.386 0.0141 1.386 0.0141 +DRB C17 C38 SINGLE n 1.504 0.0191 1.504 0.0191 +DRB C18 C19 SINGLE n 1.390 0.0200 1.390 0.0200 +DRB C19 C20 DOUBLE n 1.486 0.0113 1.486 0.0113 +DRB C20 C21 SINGLE n 1.390 0.0200 1.390 0.0200 +DRB C20 N25 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C21 C22 DOUBLE n 1.394 0.0113 1.394 0.0113 +DRB C22 C23 SINGLE n 1.382 0.0124 1.382 0.0124 +DRB C22 C39 SINGLE n 1.511 0.0165 1.511 0.0165 +DRB C23 C24 DOUBLE n 1.374 0.0175 1.374 0.0175 +DRB C24 N25 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N26 C27 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB N26 C31 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C27 C28 DOUBLE n 1.369 0.0200 1.369 0.0200 +DRB C28 C29 SINGLE n 1.376 0.0163 1.376 0.0163 +DRB C29 C30 DOUBLE n 1.380 0.0143 1.380 0.0143 +DRB C30 C31 SINGLE n 1.395 0.0196 1.395 0.0196 +DRB C31 C32 DOUBLE n 1.486 0.0113 1.486 0.0113 +DRB C32 C33 SINGLE n 1.395 0.0196 1.395 0.0196 +DRB C32 N37 SINGLE n 1.325 0.0155 1.325 0.0155 +DRB C33 C34 DOUBLE n 1.380 0.0143 1.380 0.0143 +DRB C34 C35 SINGLE n 1.376 0.0163 1.376 0.0163 +DRB C35 C36 DOUBLE n 1.369 0.0200 1.369 0.0200 +DRB C36 N37 SINGLE n 1.334 0.0140 1.334 0.0140 +DRB C39 C40 SINGLE n 1.522 0.0200 1.522 0.0200 +DRB C40 C41 SINGLE n 1.525 0.0100 1.525 0.0100 +DRB C41 C42 SINGLE n 1.523 0.0122 1.523 0.0122 +DRB C42 C43 SINGLE n 1.523 0.0122 1.523 0.0122 +DRB C43 C44 SINGLE n 1.523 0.0122 1.523 0.0122 +DRB C44 C45 SINGLE n 1.525 0.0102 1.525 0.0102 +DRB C45 C46 SINGLE n 1.517 0.0200 1.517 0.0200 +DRB C46 C48 SINGLE n 1.513 0.0130 1.513 0.0130 +DRB O47 C48 DOUBLE n 1.227 0.0138 1.227 0.0138 +DRB C48 N49 SINGLE n 1.338 0.0100 1.338 0.0100 +DRB N49 C53 SINGLE n 1.461 0.0100 1.461 0.0100 +DRB C50 C51 SINGLE n 1.532 0.0129 1.532 0.0129 +DRB C50 C57 SINGLE n 1.531 0.0100 1.531 0.0100 +DRB C50 C58 SINGLE n 1.532 0.0129 1.532 0.0129 +DRB C51 C52 SINGLE n 1.532 0.0102 1.532 0.0102 +DRB C52 C53 SINGLE n 1.538 0.0116 1.538 0.0116 +DRB C52 C59 SINGLE n 1.532 0.0102 1.532 0.0102 +DRB C53 C54 SINGLE n 1.538 0.0116 1.538 0.0116 +DRB C54 C55 SINGLE n 1.532 0.0102 1.532 0.0102 +DRB C54 C58 SINGLE n 1.532 0.0102 1.532 0.0102 +DRB C55 C56 SINGLE n 1.532 0.0129 1.532 0.0129 +DRB C56 C57 SINGLE n 1.531 0.0100 1.531 0.0100 +DRB C56 C59 SINGLE n 1.532 0.0129 1.532 0.0129 +DRB C3 H3 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C4 H4 SINGLE n 1.085 0.0150 0.942 0.0163 +DRB C5 H5 SINGLE n 1.085 0.0150 0.942 0.0165 +DRB C6 H6 SINGLE n 1.085 0.0150 0.941 0.0154 +DRB C9 H9 SINGLE n 1.085 0.0150 0.941 0.0154 +DRB C10 H10 SINGLE n 1.085 0.0150 0.942 0.0165 +DRB C11 H11 SINGLE n 1.085 0.0150 0.942 0.0163 +DRB C12 H12 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C15 H15 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C16 H16 SINGLE n 1.085 0.0150 0.943 0.0134 +DRB C18 H18 SINGLE n 1.085 0.0150 0.945 0.0102 +DRB C21 H21 SINGLE n 1.085 0.0150 0.945 0.0102 +DRB C23 H23 SINGLE n 1.085 0.0150 0.943 0.0134 +DRB C24 H24 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C27 H27 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C28 H28 SINGLE n 1.085 0.0150 0.942 0.0163 +DRB C29 H29 SINGLE n 1.085 0.0150 0.942 0.0165 +DRB C30 H30 SINGLE n 1.085 0.0150 0.941 0.0154 +DRB C33 H33 SINGLE n 1.085 0.0150 0.941 0.0154 +DRB C34 H34 SINGLE n 1.085 0.0150 0.942 0.0165 +DRB C35 H35 SINGLE n 1.085 0.0150 0.942 0.0163 +DRB C36 H36 SINGLE n 1.085 0.0150 0.942 0.0195 +DRB C38 H383 SINGLE n 1.092 0.0100 0.971 0.0157 +DRB C38 H382 SINGLE n 1.092 0.0100 0.971 0.0157 +DRB C38 H381 SINGLE n 1.092 0.0100 0.971 0.0157 +DRB C39 H392 SINGLE n 1.092 0.0100 0.980 0.0200 +DRB C39 H391 SINGLE n 1.092 0.0100 0.980 0.0200 +DRB C40 H402 SINGLE n 1.092 0.0100 0.982 0.0161 +DRB C40 H401 SINGLE n 1.092 0.0100 0.982 0.0161 +DRB C41 H412 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C41 H411 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C42 H422 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C42 H421 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C43 H432 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C43 H431 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C44 H442 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C44 H441 SINGLE n 1.092 0.0100 0.982 0.0163 +DRB C45 H452 SINGLE n 1.092 0.0100 0.982 0.0161 +DRB C45 H451 SINGLE n 1.092 0.0100 0.982 0.0161 +DRB C46 H462 SINGLE n 1.092 0.0100 0.981 0.0172 +DRB C46 H461 SINGLE n 1.092 0.0100 0.981 0.0172 +DRB N49 H49 SINGLE n 1.013 0.0120 0.871 0.0200 +DRB C50 H50 SINGLE n 1.092 0.0100 0.993 0.0179 +DRB C51 H512 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C51 H511 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C52 H52 SINGLE n 1.092 0.0100 0.998 0.0100 +DRB C53 H53 SINGLE n 1.092 0.0100 0.989 0.0190 +DRB C54 H54 SINGLE n 1.092 0.0100 0.998 0.0100 +DRB C55 H552 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C55 H551 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C56 H56 SINGLE n 1.092 0.0100 0.993 0.0179 +DRB C57 H572 SINGLE n 1.092 0.0100 0.985 0.0155 +DRB C57 H571 SINGLE n 1.092 0.0100 0.985 0.0155 +DRB C58 H582 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C58 H581 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C59 H592 SINGLE n 1.092 0.0100 0.989 0.0100 +DRB C59 H591 SINGLE n 1.092 0.0100 0.989 0.0100 loop_ _chem_comp_angle.comp_id @@ -415,249 +538,237 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DRB O47 C48 N49 123.000 3.000 -DRB O47 C48 C46 120.500 3.000 -DRB N49 C48 C46 116.500 3.000 -DRB C48 N49 H49 120.000 3.000 -DRB C48 N49 C53 121.500 3.000 -DRB H49 N49 C53 118.500 3.000 -DRB N49 C53 H53 108.550 3.000 -DRB N49 C53 C54 110.000 3.000 -DRB N49 C53 C52 110.000 3.000 -DRB H53 C53 C54 108.340 3.000 -DRB H53 C53 C52 108.340 3.000 -DRB C54 C53 C52 111.000 3.000 -DRB C53 C54 H54 108.340 3.000 -DRB C53 C54 C55 111.000 3.000 -DRB C53 C54 C58 111.000 3.000 -DRB H54 C54 C55 108.340 3.000 -DRB H54 C54 C58 108.340 3.000 -DRB C55 C54 C58 109.470 3.000 -DRB C54 C55 H552 109.470 3.000 -DRB C54 C55 H551 109.470 3.000 -DRB C54 C55 C56 111.000 3.000 -DRB H552 C55 H551 107.900 3.000 -DRB H552 C55 C56 109.470 3.000 -DRB H551 C55 C56 109.470 3.000 -DRB C55 C56 H56 108.340 3.000 -DRB C55 C56 C57 109.470 3.000 -DRB C55 C56 C59 109.470 3.000 -DRB H56 C56 C57 108.340 3.000 -DRB H56 C56 C59 108.340 3.000 -DRB C57 C56 C59 109.470 3.000 -DRB C56 C57 H571 109.470 3.000 -DRB C56 C57 H572 109.470 3.000 -DRB C56 C57 C50 111.000 3.000 -DRB H571 C57 H572 107.900 3.000 -DRB H571 C57 C50 109.470 3.000 -DRB H572 C57 C50 109.470 3.000 -DRB C56 C59 H592 109.470 3.000 -DRB C56 C59 H591 109.470 3.000 -DRB C56 C59 C52 111.000 3.000 -DRB H592 C59 H591 107.900 3.000 -DRB H592 C59 C52 109.470 3.000 -DRB H591 C59 C52 109.470 3.000 -DRB C59 C52 H52 108.340 3.000 -DRB C59 C52 C51 109.470 3.000 -DRB C59 C52 C53 111.000 3.000 -DRB H52 C52 C51 108.340 3.000 -DRB H52 C52 C53 108.340 3.000 -DRB C51 C52 C53 111.000 3.000 -DRB C52 C51 H511 109.470 3.000 -DRB C52 C51 H512 109.470 3.000 -DRB C52 C51 C50 111.000 3.000 -DRB H511 C51 H512 107.900 3.000 -DRB H511 C51 C50 109.470 3.000 -DRB H512 C51 C50 109.470 3.000 -DRB C54 C58 H582 109.470 3.000 -DRB C54 C58 H581 109.470 3.000 -DRB C54 C58 C50 111.000 3.000 -DRB H582 C58 H581 107.900 3.000 -DRB H582 C58 C50 109.470 3.000 -DRB H581 C58 C50 109.470 3.000 -DRB C58 C50 H50 108.340 3.000 -DRB C58 C50 C51 109.470 3.000 -DRB C58 C50 C57 109.470 3.000 -DRB C51 C50 C57 109.470 3.000 -DRB H50 C50 C51 108.340 3.000 -DRB H50 C50 C57 108.340 3.000 -DRB C48 C46 H462 109.470 3.000 -DRB C48 C46 H461 109.470 3.000 -DRB C48 C46 C45 109.470 3.000 -DRB H462 C46 H461 107.900 3.000 -DRB H462 C46 C45 109.470 3.000 -DRB H461 C46 C45 109.470 3.000 -DRB C46 C45 H452 109.470 3.000 -DRB C46 C45 H451 109.470 3.000 -DRB C46 C45 C44 111.000 3.000 -DRB H452 C45 H451 107.900 3.000 -DRB H452 C45 C44 109.470 3.000 -DRB H451 C45 C44 109.470 3.000 -DRB C45 C44 H442 109.470 3.000 -DRB C45 C44 H441 109.470 3.000 -DRB C45 C44 C43 111.000 3.000 -DRB H442 C44 H441 107.900 3.000 -DRB H442 C44 C43 109.470 3.000 -DRB H441 C44 C43 109.470 3.000 -DRB C44 C43 H432 109.470 3.000 -DRB C44 C43 H431 109.470 3.000 -DRB C44 C43 C42 111.000 3.000 -DRB H432 C43 H431 107.900 3.000 -DRB H432 C43 C42 109.470 3.000 -DRB H431 C43 C42 109.470 3.000 -DRB C43 C42 H422 109.470 3.000 -DRB C43 C42 H421 109.470 3.000 -DRB C43 C42 C41 111.000 3.000 -DRB H422 C42 H421 107.900 3.000 -DRB H422 C42 C41 109.470 3.000 -DRB H421 C42 C41 109.470 3.000 -DRB C42 C41 H412 109.470 3.000 -DRB C42 C41 H411 109.470 3.000 -DRB C42 C41 C40 111.000 3.000 -DRB H412 C41 H411 107.900 3.000 -DRB H412 C41 C40 109.470 3.000 -DRB H411 C41 C40 109.470 3.000 -DRB C41 C40 H402 109.470 3.000 -DRB C41 C40 H401 109.470 3.000 -DRB C41 C40 C39 111.000 3.000 -DRB H402 C40 H401 107.900 3.000 -DRB H402 C40 C39 109.470 3.000 -DRB H401 C40 C39 109.470 3.000 -DRB C40 C39 H392 109.470 3.000 -DRB C40 C39 H391 109.470 3.000 -DRB C40 C39 C22 109.470 3.000 -DRB H392 C39 H391 107.900 3.000 -DRB H392 C39 C22 109.470 3.000 -DRB H391 C39 C22 109.470 3.000 -DRB C39 C22 C21 120.000 3.000 -DRB C39 C22 C23 120.000 3.000 -DRB C21 C22 C23 120.000 3.000 -DRB C22 C21 H21 120.000 3.000 -DRB C22 C21 C20 120.000 3.000 -DRB H21 C21 C20 120.000 3.000 -DRB C22 C23 H23 120.000 3.000 -DRB C22 C23 C24 120.000 3.000 -DRB H23 C23 C24 120.000 3.000 -DRB C23 C24 H24 120.000 3.000 -DRB C23 C24 N25 120.000 3.000 -DRB H24 C24 N25 120.000 3.000 -DRB C24 N25 C20 120.000 3.000 -DRB C24 N25 RU 120.000 3.000 -DRB C20 N25 RU 120.000 3.000 -DRB N25 C20 C19 120.000 3.000 -DRB N25 C20 C21 120.000 3.000 -DRB C19 C20 C21 120.000 3.000 -DRB C20 C19 C18 120.000 3.000 -DRB C20 C19 N14 120.000 3.000 -DRB C18 C19 N14 120.000 3.000 -DRB C19 C18 H18 120.000 3.000 -DRB C19 C18 C17 120.000 3.000 -DRB H18 C18 C17 120.000 3.000 -DRB C18 C17 C38 120.000 3.000 -DRB C18 C17 C16 120.000 3.000 -DRB C38 C17 C16 120.000 3.000 -DRB C17 C38 H381 109.470 3.000 -DRB C17 C38 H382 109.470 3.000 -DRB C17 C38 H383 109.470 3.000 -DRB H381 C38 H382 109.470 3.000 -DRB H381 C38 H383 109.470 3.000 -DRB H382 C38 H383 109.470 3.000 -DRB C17 C16 H16 120.000 3.000 -DRB C17 C16 C15 120.000 3.000 -DRB H16 C16 C15 120.000 3.000 -DRB C16 C15 H15 120.000 3.000 -DRB C16 C15 N14 120.000 3.000 -DRB H15 C15 N14 120.000 3.000 -DRB C19 N14 RU 120.000 3.000 -DRB C19 N14 C15 120.000 3.000 -DRB RU N14 C15 120.000 3.000 -DRB N25 RU N37 90.000 3.000 -DRB N25 RU N13 180.000 3.000 -DRB N25 RU N2 90.000 3.000 -DRB N25 RU N14 90.000 3.000 -DRB N25 RU N26 90.000 3.000 -DRB N37 RU N13 90.000 3.000 -DRB N2 RU N14 90.000 3.000 -DRB N2 RU N26 180.000 3.000 -DRB N14 RU N26 90.000 3.000 -DRB N37 RU N2 90.000 3.000 -DRB N13 RU N2 90.000 3.000 -DRB N37 RU N14 180.000 3.000 -DRB N13 RU N14 90.000 3.000 -DRB N37 RU N26 90.000 3.000 -DRB N13 RU N26 90.000 3.000 -DRB RU N37 C36 120.000 3.000 -DRB RU N37 C32 120.000 3.000 -DRB C36 N37 C32 120.000 3.000 -DRB N37 C36 H36 120.000 3.000 -DRB N37 C36 C35 120.000 3.000 -DRB H36 C36 C35 120.000 3.000 -DRB C36 C35 H35 120.000 3.000 -DRB C36 C35 C34 120.000 3.000 -DRB H35 C35 C34 120.000 3.000 -DRB C35 C34 H34 120.000 3.000 -DRB C35 C34 C33 120.000 3.000 -DRB H34 C34 C33 120.000 3.000 -DRB C34 C33 H33 120.000 3.000 -DRB C34 C33 C32 120.000 3.000 -DRB H33 C33 C32 120.000 3.000 -DRB N37 C32 C31 120.000 3.000 -DRB N37 C32 C33 120.000 3.000 -DRB C31 C32 C33 120.000 3.000 -DRB C32 C31 C30 120.000 3.000 -DRB C32 C31 N26 120.000 3.000 -DRB C30 C31 N26 120.000 3.000 -DRB C31 C30 H30 120.000 3.000 -DRB C31 C30 C29 120.000 3.000 -DRB H30 C30 C29 120.000 3.000 -DRB C30 C29 H29 120.000 3.000 -DRB C30 C29 C28 120.000 3.000 -DRB H29 C29 C28 120.000 3.000 -DRB C29 C28 H28 120.000 3.000 -DRB C29 C28 C27 120.000 3.000 -DRB H28 C28 C27 120.000 3.000 -DRB C28 C27 H27 120.000 3.000 -DRB C28 C27 N26 120.000 3.000 -DRB H27 C27 N26 120.000 3.000 -DRB C31 N26 RU 120.000 3.000 -DRB C31 N26 C27 120.000 3.000 -DRB RU N26 C27 120.000 3.000 -DRB RU N13 C12 120.000 3.000 -DRB RU N13 C8 120.000 3.000 -DRB C12 N13 C8 120.000 3.000 -DRB N13 C12 H12 120.000 3.000 -DRB N13 C12 C11 120.000 3.000 -DRB H12 C12 C11 120.000 3.000 -DRB C12 C11 H11 120.000 3.000 -DRB C12 C11 C10 120.000 3.000 -DRB H11 C11 C10 120.000 3.000 -DRB C11 C10 H10 120.000 3.000 -DRB C11 C10 C9 120.000 3.000 -DRB H10 C10 C9 120.000 3.000 -DRB C10 C9 H9 120.000 3.000 -DRB C10 C9 C8 120.000 3.000 -DRB H9 C9 C8 120.000 3.000 -DRB N13 C8 C7 120.000 3.000 -DRB N13 C8 C9 120.000 3.000 -DRB C7 C8 C9 120.000 3.000 -DRB C8 C7 N2 120.000 3.000 -DRB C8 C7 C6 120.000 3.000 -DRB N2 C7 C6 120.000 3.000 -DRB C7 N2 RU 120.000 3.000 -DRB C7 N2 C3 120.000 3.000 -DRB RU N2 C3 120.000 3.000 -DRB C7 C6 H6 120.000 3.000 -DRB C7 C6 C5 120.000 3.000 -DRB H6 C6 C5 120.000 3.000 -DRB C6 C5 H5 120.000 3.000 -DRB C6 C5 C4 120.000 3.000 -DRB H5 C5 C4 120.000 3.000 -DRB C5 C4 H4 120.000 3.000 -DRB C5 C4 C3 120.000 3.000 -DRB H4 C4 C3 120.000 3.000 -DRB C4 C3 H3 120.000 3.000 -DRB C4 C3 N2 120.000 3.000 -DRB H3 C3 N2 120.000 3.000 +DRB C3 N2 C7 117.897 1.50 +DRB N2 C3 C4 122.334 1.50 +DRB N2 C3 H3 118.972 1.50 +DRB C4 C3 H3 118.694 3.00 +DRB C3 C4 C5 119.824 3.00 +DRB C3 C4 H4 121.138 3.00 +DRB C5 C4 H4 119.037 1.50 +DRB C4 C5 C6 119.365 1.50 +DRB C4 C5 H5 120.385 1.50 +DRB C6 C5 H5 120.249 1.50 +DRB C5 C6 C7 119.748 2.76 +DRB C5 C6 H6 120.309 1.50 +DRB C7 C6 H6 119.944 2.02 +DRB N2 C7 C6 120.832 3.00 +DRB N2 C7 C8 117.967 1.50 +DRB C6 C7 C8 121.201 1.68 +DRB C7 C8 C9 121.201 1.68 +DRB C7 C8 N13 117.967 1.50 +DRB C9 C8 N13 120.832 3.00 +DRB C8 C9 C10 119.748 2.76 +DRB C8 C9 H9 119.944 2.02 +DRB C10 C9 H9 120.309 1.50 +DRB C9 C10 C11 119.365 1.50 +DRB C9 C10 H10 120.249 1.50 +DRB C11 C10 H10 120.385 1.50 +DRB C10 C11 C12 119.824 3.00 +DRB C10 C11 H11 119.037 1.50 +DRB C12 C11 H11 121.138 3.00 +DRB C11 C12 N13 122.334 1.50 +DRB C11 C12 H12 118.694 3.00 +DRB N13 C12 H12 118.972 1.50 +DRB C8 N13 C12 117.897 1.50 +DRB C15 N14 C19 117.995 1.50 +DRB N14 C15 C16 122.432 1.50 +DRB N14 C15 H15 119.014 1.50 +DRB C16 C15 H15 118.554 3.00 +DRB C15 C16 C17 120.467 1.50 +DRB C15 C16 H16 121.524 2.12 +DRB C17 C16 H16 118.009 1.50 +DRB C16 C17 C18 117.294 1.50 +DRB C16 C17 C38 121.456 1.50 +DRB C18 C17 C38 121.249 1.50 +DRB C17 C18 C19 120.881 3.00 +DRB C17 C18 H18 119.366 1.50 +DRB C19 C18 H18 119.752 2.02 +DRB N14 C19 C18 120.930 3.00 +DRB N14 C19 C20 117.918 1.50 +DRB C18 C19 C20 121.152 1.68 +DRB C19 C20 C21 121.187 1.68 +DRB C19 C20 N25 117.953 1.50 +DRB C21 C20 N25 120.860 3.00 +DRB C20 C21 C22 120.811 3.00 +DRB C20 C21 H21 119.555 2.02 +DRB C22 C21 H21 119.634 1.50 +DRB C21 C22 C23 117.644 1.50 +DRB C21 C22 C39 120.968 1.50 +DRB C23 C22 C39 121.388 2.70 +DRB C22 C23 C24 120.397 1.50 +DRB C22 C23 H23 117.998 1.50 +DRB C24 C23 H23 121.604 2.12 +DRB C23 C24 N25 122.362 1.50 +DRB C23 C24 H24 118.589 3.00 +DRB N25 C24 H24 119.049 1.50 +DRB C20 N25 C24 117.925 1.50 +DRB C27 N26 C31 117.897 1.50 +DRB N26 C27 C28 122.334 1.50 +DRB N26 C27 H27 118.972 1.50 +DRB C28 C27 H27 118.694 3.00 +DRB C27 C28 C29 119.824 3.00 +DRB C27 C28 H28 121.138 3.00 +DRB C29 C28 H28 119.037 1.50 +DRB C28 C29 C30 119.365 1.50 +DRB C28 C29 H29 120.385 1.50 +DRB C30 C29 H29 120.249 1.50 +DRB C29 C30 C31 119.748 2.76 +DRB C29 C30 H30 120.309 1.50 +DRB C31 C30 H30 119.944 2.02 +DRB N26 C31 C30 120.832 3.00 +DRB N26 C31 C32 117.967 1.50 +DRB C30 C31 C32 121.201 1.68 +DRB C31 C32 C33 121.201 1.68 +DRB C31 C32 N37 117.967 1.50 +DRB C33 C32 N37 120.832 3.00 +DRB C32 C33 C34 119.748 2.76 +DRB C32 C33 H33 119.944 2.02 +DRB C34 C33 H33 120.309 1.50 +DRB C33 C34 C35 119.365 1.50 +DRB C33 C34 H34 120.249 1.50 +DRB C35 C34 H34 120.385 1.50 +DRB C34 C35 C36 119.824 3.00 +DRB C34 C35 H35 119.037 1.50 +DRB C36 C35 H35 121.138 3.00 +DRB C35 C36 N37 122.334 1.50 +DRB C35 C36 H36 118.694 3.00 +DRB N37 C36 H36 118.972 1.50 +DRB C32 N37 C36 117.897 1.50 +DRB C17 C38 H383 109.544 1.50 +DRB C17 C38 H382 109.544 1.50 +DRB C17 C38 H381 109.544 1.50 +DRB H383 C38 H382 109.274 3.00 +DRB H383 C38 H381 109.274 3.00 +DRB H382 C38 H381 109.274 3.00 +DRB C22 C39 C40 111.860 1.50 +DRB C22 C39 H392 108.827 1.50 +DRB C22 C39 H391 108.827 1.50 +DRB C40 C39 H392 108.624 1.50 +DRB C40 C39 H391 108.624 1.50 +DRB H392 C39 H391 107.579 1.53 +DRB C39 C40 C41 114.957 2.97 +DRB C39 C40 H402 108.546 1.50 +DRB C39 C40 H401 108.546 1.50 +DRB C41 C40 H402 108.552 1.50 +DRB C41 C40 H401 108.552 1.50 +DRB H402 C40 H401 107.600 1.65 +DRB C40 C41 C42 115.267 3.00 +DRB C40 C41 H412 108.457 1.50 +DRB C40 C41 H411 108.457 1.50 +DRB C42 C41 H412 108.648 1.50 +DRB C42 C41 H411 108.648 1.50 +DRB H412 C41 H411 107.566 1.82 +DRB C41 C42 C43 114.444 3.00 +DRB C41 C42 H422 108.648 1.50 +DRB C41 C42 H421 108.648 1.50 +DRB C43 C42 H422 108.648 1.50 +DRB C43 C42 H421 108.648 1.50 +DRB H422 C42 H421 107.566 1.82 +DRB C42 C43 C44 114.444 3.00 +DRB C42 C43 H432 108.648 1.50 +DRB C42 C43 H431 108.648 1.50 +DRB C44 C43 H432 108.648 1.50 +DRB C44 C43 H431 108.648 1.50 +DRB H432 C43 H431 107.566 1.82 +DRB C43 C44 C45 114.444 3.00 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109.666 1.50 +DRB C52 C51 H511 109.666 1.50 +DRB H512 C51 H511 108.202 1.50 +DRB C51 C52 C53 109.584 1.50 +DRB C51 C52 C59 109.248 1.50 +DRB C51 C52 H52 109.497 1.50 +DRB C53 C52 C59 109.584 1.50 +DRB C53 C52 H52 109.613 1.50 +DRB C59 C52 H52 109.497 1.50 +DRB N49 C53 C52 111.154 3.00 +DRB N49 C53 C54 111.154 3.00 +DRB N49 C53 H53 107.999 1.50 +DRB C52 C53 C54 108.684 1.50 +DRB C52 C53 H53 107.457 1.50 +DRB C54 C53 H53 107.457 1.50 +DRB C53 C54 C55 109.584 1.50 +DRB C53 C54 C58 109.584 1.50 +DRB C53 C54 H54 109.613 1.50 +DRB C55 C54 C58 109.248 1.50 +DRB C55 C54 H54 109.497 1.50 +DRB C58 C54 H54 109.497 1.50 +DRB C54 C55 C56 110.017 1.50 +DRB C54 C55 H552 109.666 1.50 +DRB C54 C55 H551 109.666 1.50 +DRB C56 C55 H552 109.753 1.50 +DRB C56 C55 H551 109.753 1.50 +DRB H552 C55 H551 108.202 1.50 +DRB C55 C56 C57 109.647 1.50 +DRB C55 C56 C59 109.647 1.50 +DRB C55 C56 H56 109.507 1.50 +DRB C57 C56 C59 109.647 1.50 +DRB C57 C56 H56 109.507 1.50 +DRB C59 C56 H56 109.507 1.50 +DRB C50 C57 C56 109.536 1.50 +DRB C50 C57 H572 109.753 1.50 +DRB C50 C57 H571 109.753 1.50 +DRB C56 C57 H572 109.753 1.50 +DRB C56 C57 H571 109.753 1.50 +DRB H572 C57 H571 108.202 1.50 +DRB C50 C58 C54 110.017 1.50 +DRB C50 C58 H582 109.753 1.50 +DRB C50 C58 H581 109.753 1.50 +DRB C54 C58 H582 109.666 1.50 +DRB C54 C58 H581 109.666 1.50 +DRB H582 C58 H581 108.202 1.50 +DRB C52 C59 C56 110.017 1.50 +DRB C52 C59 H592 109.666 1.50 +DRB C52 C59 H591 109.666 1.50 +DRB C56 C59 H592 109.753 1.50 +DRB C56 C59 H591 109.753 1.50 +DRB H592 C59 H591 108.202 1.50 +DRB N37 RU N2 180.0 3.121 +DRB N37 RU N14 90.003 2.689 +DRB N37 RU N26 90.003 2.689 +DRB N37 RU N25 90.003 2.689 +DRB N37 RU N13 90.003 2.689 +DRB N2 RU N14 90.003 2.689 +DRB N2 RU N26 90.003 2.689 +DRB N2 RU N25 90.003 2.689 +DRB N2 RU N13 90.003 2.689 +DRB N14 RU N26 90.003 2.689 +DRB N14 RU N25 90.003 2.689 +DRB N14 RU N13 180.0 3.121 +DRB N26 RU N25 180.0 3.121 +DRB N26 RU N13 90.003 2.689 +DRB N25 RU N13 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -669,75 +780,97 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DRB CONST_1 O47 C48 N49 C53 0.000 0.000 0 -DRB var_1 C48 N49 C53 C54 -85.012 20.000 3 -DRB var_2 N49 C53 C54 C58 -60.000 20.000 3 -DRB var_3 C53 C54 C55 C56 60.028 20.000 3 -DRB var_4 C54 C55 C56 C59 -59.994 20.000 3 -DRB var_5 C55 C56 C57 C50 -60.050 20.000 3 -DRB var_6 C55 C56 C59 C52 59.998 20.000 3 -DRB var_7 C56 C59 C52 C51 59.942 20.000 3 -DRB var_8 C59 C52 C53 N49 180.000 20.000 3 -DRB var_9 C59 C52 C51 C50 -60.000 20.000 3 -DRB var_10 C53 C54 C58 C50 -60.000 20.000 3 -DRB var_11 C54 C58 C50 C51 60.000 20.000 3 -DRB var_12 C58 C50 C51 C52 -60.000 20.000 3 -DRB var_13 C58 C50 C57 C56 60.059 20.000 3 -DRB var_14 O47 C48 C46 C45 -0.019 20.000 3 -DRB var_15 C48 C46 C45 C44 179.991 20.000 3 -DRB var_16 C46 C45 C44 C43 180.000 20.000 3 -DRB var_17 C45 C44 C43 C42 180.000 20.000 3 -DRB var_18 C44 C43 C42 C41 180.000 20.000 3 -DRB var_19 C43 C42 C41 C40 180.000 20.000 3 -DRB var_20 C42 C41 C40 C39 180.000 20.000 3 -DRB var_21 C41 C40 C39 C22 -179.993 20.000 3 -DRB var_22 C40 C39 C22 C23 -84.992 20.000 2 -DRB CONST_2 C39 C22 C21 C20 180.000 0.000 0 -DRB CONST_3 C39 C22 C23 C24 180.000 0.000 0 -DRB CONST_4 C22 C23 C24 N25 0.000 0.000 0 -DRB CONST_5 C23 C24 N25 RU 180.000 0.000 0 -DRB CONST_6 C24 N25 C20 C19 180.000 0.000 0 -DRB CONST_7 N25 C20 C21 C22 0.000 0.000 0 -DRB CONST_8 N25 C20 C19 N14 0.000 0.000 0 -DRB CONST_9 C20 C19 C18 C17 180.000 0.000 0 -DRB CONST_10 C19 C18 C17 C16 0.000 0.000 0 -DRB var_23 C18 C17 C38 H383 -30.067 20.000 1 -DRB CONST_11 C18 C17 C16 C15 0.000 0.000 0 -DRB CONST_12 C17 C16 C15 N14 0.000 0.000 0 -DRB CONST_13 C20 C19 N14 RU 0.000 0.000 0 -DRB CONST_14 C19 N14 C15 C16 0.000 0.000 0 -DRB var_24 C20 N25 RU N14 0.000 20.000 1 -DRB var_25 C7 N2 RU N13 0.000 20.000 1 -DRB CONST_15 C19 N14 RU N25 0.000 0.000 0 -DRB var_26 C31 N26 RU N37 0.000 20.000 1 -DRB var_27 C32 N37 RU N26 0.000 20.000 1 -DRB CONST_16 RU N37 C36 C35 180.000 0.000 0 -DRB CONST_17 N37 C36 C35 C34 0.000 0.000 0 -DRB CONST_18 C36 C35 C34 C33 0.000 0.000 0 -DRB CONST_19 C35 C34 C33 C32 0.000 0.000 0 -DRB CONST_20 RU N37 C32 C31 0.000 0.000 0 -DRB CONST_21 N37 C32 C33 C34 0.000 0.000 0 -DRB CONST_22 N37 C32 C31 N26 0.000 0.000 0 -DRB CONST_23 C32 C31 C30 C29 180.000 0.000 0 -DRB CONST_24 C31 C30 C29 C28 0.000 0.000 0 -DRB CONST_25 C30 C29 C28 C27 0.000 0.000 0 -DRB CONST_26 C29 C28 C27 N26 0.000 0.000 0 -DRB CONST_27 C32 C31 N26 RU 0.000 0.000 0 -DRB CONST_28 C31 N26 C27 C28 0.000 0.000 0 -DRB var_28 C8 N13 RU N2 0.000 20.000 1 -DRB CONST_29 RU N13 C12 C11 180.000 0.000 0 -DRB CONST_30 N13 C12 C11 C10 0.000 0.000 0 -DRB CONST_31 C12 C11 C10 C9 0.000 0.000 0 -DRB CONST_32 C11 C10 C9 C8 0.000 0.000 0 -DRB CONST_33 RU N13 C8 C7 0.000 0.000 0 -DRB CONST_34 N13 C8 C9 C10 0.000 0.000 0 -DRB CONST_35 N13 C8 C7 C6 180.000 0.000 0 -DRB CONST_36 C8 C7 N2 RU 0.000 0.000 0 -DRB CONST_37 C7 N2 C3 C4 0.000 0.000 0 -DRB CONST_38 C8 C7 C6 C5 180.000 0.000 0 -DRB CONST_39 C7 C6 C5 C4 0.000 0.000 0 -DRB CONST_40 C6 C5 C4 C3 0.000 0.000 0 -DRB CONST_41 C5 C4 C3 N2 0.000 0.000 0 +DRB sp2_sp2_91 C4 C3 N2 C7 0.000 5.0 1 +DRB sp2_sp2_109 C6 C7 N2 C3 0.000 5.0 1 +DRB sp2_sp2_17 C11 C12 N13 C8 0.000 5.0 1 +DRB sp2_sp2_19 C16 C15 N14 C19 0.000 5.0 1 +DRB sp2_sp2_117 C18 C19 N14 C15 0.000 5.0 1 +DRB sp2_sp2_21 N14 C15 C16 C17 0.000 5.0 1 +DRB sp2_sp2_24 H15 C15 C16 H16 0.000 5.0 1 +DRB sp2_sp2_25 C15 C16 C17 C18 0.000 5.0 1 +DRB sp2_sp2_28 H16 C16 C17 C38 0.000 5.0 1 +DRB sp2_sp2_29 C16 C17 C18 C19 0.000 5.0 1 +DRB sp2_sp2_32 C38 C17 C18 H18 0.000 5.0 1 +DRB sp2_sp3_1 C16 C17 C38 H383 150.000 20.0 6 +DRB sp2_sp2_33 C17 C18 C19 N14 0.000 5.0 1 +DRB sp2_sp2_36 H18 C18 C19 C20 0.000 5.0 1 +DRB sp2_sp2_119 C18 C19 C20 C21 180.000 5.0 2 +DRB sp2_sp2_122 N14 C19 C20 N25 180.000 5.0 2 +DRB sp2_sp2_37 N25 C20 C21 C22 0.000 5.0 1 +DRB sp2_sp2_40 C19 C20 C21 H21 0.000 5.0 1 +DRB sp2_sp2_123 C21 C20 N25 C24 0.000 5.0 1 +DRB sp2_sp2_41 C20 C21 C22 C23 0.000 5.0 1 +DRB sp2_sp2_44 H21 C21 C22 C39 0.000 5.0 1 +DRB sp2_sp2_93 N2 C3 C4 C5 0.000 5.0 1 +DRB sp2_sp2_96 H3 C3 C4 H4 0.000 5.0 1 +DRB sp2_sp2_45 C21 C22 C23 C24 0.000 5.0 1 +DRB sp2_sp2_48 C39 C22 C23 H23 0.000 5.0 1 +DRB sp2_sp3_8 C21 C22 C39 C40 -90.000 20.0 6 +DRB sp2_sp2_49 C22 C23 C24 N25 0.000 5.0 1 +DRB sp2_sp2_52 H23 C23 C24 H24 0.000 5.0 1 +DRB sp2_sp2_53 C23 C24 N25 C20 0.000 5.0 1 +DRB sp2_sp2_55 C28 C27 N26 C31 0.000 5.0 1 +DRB sp2_sp2_125 C30 C31 N26 C27 0.000 5.0 1 +DRB sp2_sp2_57 N26 C27 C28 C29 0.000 5.0 1 +DRB sp2_sp2_60 H27 C27 C28 H28 0.000 5.0 1 +DRB sp2_sp2_61 C27 C28 C29 C30 0.000 5.0 1 +DRB sp2_sp2_64 H28 C28 C29 H29 0.000 5.0 1 +DRB sp2_sp2_65 C28 C29 C30 C31 0.000 5.0 1 +DRB sp2_sp2_68 H29 C29 C30 H30 0.000 5.0 1 +DRB sp2_sp2_69 C29 C30 C31 N26 0.000 5.0 1 +DRB sp2_sp2_72 H30 C30 C31 C32 0.000 5.0 1 +DRB sp2_sp2_127 C30 C31 C32 C33 180.000 5.0 2 +DRB sp2_sp2_130 N26 C31 C32 N37 180.000 5.0 2 +DRB sp2_sp2_97 C3 C4 C5 C6 0.000 5.0 1 +DRB sp2_sp2_100 H4 C4 C5 H5 0.000 5.0 1 +DRB sp2_sp2_73 N37 C32 C33 C34 0.000 5.0 1 +DRB sp2_sp2_76 C31 C32 C33 H33 0.000 5.0 1 +DRB sp2_sp2_131 C33 C32 N37 C36 0.000 5.0 1 +DRB sp2_sp2_77 C32 C33 C34 C35 0.000 5.0 1 +DRB sp2_sp2_80 H33 C33 C34 H34 0.000 5.0 1 +DRB sp2_sp2_81 C33 C34 C35 C36 0.000 5.0 1 +DRB sp2_sp2_84 H34 C34 C35 H35 0.000 5.0 1 +DRB sp2_sp2_85 C34 C35 C36 N37 0.000 5.0 1 +DRB sp2_sp2_88 H35 C35 C36 H36 0.000 5.0 1 +DRB sp2_sp2_89 C35 C36 N37 C32 0.000 5.0 1 +DRB sp3_sp3_100 C22 C39 C40 C41 180.000 10.0 3 +DRB sp3_sp3_109 C39 C40 C41 C42 180.000 10.0 3 +DRB sp3_sp3_118 C40 C41 C42 C43 180.000 10.0 3 +DRB sp2_sp2_101 C4 C5 C6 C7 0.000 5.0 1 +DRB sp2_sp2_104 H5 C5 C6 H6 0.000 5.0 1 +DRB sp3_sp3_127 C41 C42 C43 C44 180.000 10.0 3 +DRB sp3_sp3_136 C42 C43 C44 C45 180.000 10.0 3 +DRB sp3_sp3_145 C43 C44 C45 C46 180.000 10.0 3 +DRB sp3_sp3_154 C44 C45 C46 C48 180.000 10.0 3 +DRB sp2_sp3_14 O47 C48 C46 C45 120.000 20.0 6 +DRB sp2_sp2_133 C46 C48 N49 C53 180.000 5.0 2 +DRB sp2_sp2_136 O47 C48 N49 H49 180.000 5.0 2 +DRB sp2_sp3_20 C48 N49 C53 C52 120.000 20.0 6 +DRB sp3_sp3_1 C57 C50 C51 C52 60.000 10.0 3 +DRB sp3_sp3_73 C51 C50 C57 C56 60.000 10.0 3 +DRB sp3_sp3_163 C51 C50 C58 C54 180.000 10.0 3 +DRB sp3_sp3_10 C50 C51 C52 C53 -60.000 10.0 3 +DRB sp2_sp2_105 C5 C6 C7 N2 0.000 5.0 1 +DRB sp2_sp2_108 H6 C6 C7 C8 0.000 5.0 1 +DRB sp3_sp3_21 C51 C52 C53 N49 -60.000 10.0 3 +DRB sp3_sp3_46 C51 C52 C59 C56 60.000 10.0 3 +DRB sp3_sp3_31 N49 C53 C54 C55 180.000 10.0 3 +DRB sp3_sp3_91 C53 C54 C55 C56 -60.000 10.0 3 +DRB sp3_sp3_37 C53 C54 C58 C50 60.000 10.0 3 +DRB sp3_sp3_82 C54 C55 C56 C57 60.000 10.0 3 +DRB sp3_sp3_64 C55 C56 C57 C50 60.000 10.0 3 +DRB sp3_sp3_55 C55 C56 C59 C52 -60.000 10.0 3 +DRB sp2_sp2_111 C6 C7 C8 C9 180.000 5.0 2 +DRB sp2_sp2_114 N2 C7 C8 N13 180.000 5.0 2 +DRB sp2_sp2_115 C9 C8 N13 C12 0.000 5.0 1 +DRB sp2_sp2_1 N13 C8 C9 C10 0.000 5.0 1 +DRB sp2_sp2_4 C7 C8 C9 H9 0.000 5.0 1 +DRB sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 1 +DRB sp2_sp2_8 H10 C10 C9 H9 0.000 5.0 1 +DRB sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 1 +DRB sp2_sp2_12 H10 C10 C11 H11 0.000 5.0 1 +DRB sp2_sp2_13 C10 C11 C12 N13 0.000 5.0 1 +DRB sp2_sp2_16 H11 C11 C12 H12 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -747,92 +880,225 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -DRB chir_01 C50 C51 C57 C58 positiv . . . . . -DRB chir_02 C52 C51 C53 C59 positiv . . . . . -DRB chir_03 C53 N49 C52 C54 negativ . . . . . -DRB chir_04 C54 C53 C55 C58 negativ . . . . . -DRB chir_05 C56 C55 C57 C59 positiv . . . . . -DRB chir_06 RU N25 N13 N37 cross4 N2 N14 N26 . . +DRB chir_1 C50 C51 C58 C57 both +DRB chir_2 C52 C53 C51 C59 both +DRB chir_3 C53 N49 C52 C54 both +DRB chir_4 C54 C53 C55 C58 both +DRB chir_5 C56 C55 C59 C57 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DRB plan-1 N2 0.020 -DRB plan-1 RU 0.020 -DRB plan-1 C3 0.020 -DRB plan-1 C7 0.020 -DRB plan-1 C4 0.020 -DRB plan-1 C5 0.020 -DRB plan-1 C6 0.020 -DRB plan-1 H3 0.020 -DRB plan-1 H4 0.020 -DRB plan-1 H5 0.020 -DRB plan-1 H6 0.020 -DRB plan-1 C8 0.020 -DRB plan-1 C9 0.020 -DRB plan-1 N13 0.020 -DRB plan-1 C10 0.020 -DRB plan-1 C11 0.020 -DRB plan-1 C12 0.020 -DRB plan-1 H9 0.020 -DRB plan-1 H10 0.020 -DRB plan-1 H11 0.020 -DRB plan-1 H12 0.020 -DRB plan-2 N14 0.020 -DRB plan-2 RU 0.020 -DRB plan-2 C15 0.020 -DRB plan-2 C19 0.020 -DRB plan-2 C16 0.020 -DRB plan-2 C17 0.020 -DRB plan-2 C18 0.020 -DRB plan-2 H15 0.020 -DRB plan-2 H16 0.020 -DRB plan-2 C38 0.020 -DRB plan-2 H18 0.020 -DRB plan-2 C20 0.020 -DRB plan-2 C21 0.020 -DRB plan-2 N25 0.020 -DRB plan-2 C22 0.020 -DRB plan-2 C23 0.020 -DRB plan-2 C24 0.020 -DRB plan-2 H21 0.020 -DRB plan-2 C39 0.020 -DRB plan-2 H23 0.020 -DRB plan-2 H24 0.020 -DRB plan-3 N26 0.020 -DRB plan-3 RU 0.020 -DRB plan-3 C27 0.020 -DRB plan-3 C31 0.020 -DRB plan-3 C28 0.020 -DRB plan-3 C29 0.020 -DRB plan-3 C30 0.020 -DRB plan-3 H27 0.020 -DRB plan-3 H28 0.020 -DRB plan-3 H29 0.020 -DRB plan-3 H30 0.020 -DRB plan-3 C32 0.020 -DRB plan-3 C33 0.020 -DRB plan-3 N37 0.020 -DRB plan-3 C34 0.020 -DRB plan-3 C35 0.020 -DRB plan-3 C36 0.020 -DRB plan-3 H33 0.020 -DRB plan-3 H34 0.020 -DRB plan-3 H35 0.020 -DRB plan-3 H36 0.020 -DRB plan-4 C48 0.020 -DRB plan-4 C46 0.020 -DRB plan-4 O47 0.020 -DRB plan-4 N49 0.020 -DRB plan-4 H49 0.020 -DRB plan-5 N49 0.020 -DRB plan-5 C48 0.020 -DRB plan-5 C53 0.020 -DRB plan-5 H49 0.020 +DRB plan-1 C3 0.020 +DRB plan-1 C4 0.020 +DRB plan-1 H3 0.020 +DRB plan-1 N2 0.020 +DRB plan-2 C3 0.020 +DRB plan-2 C4 0.020 +DRB plan-2 C5 0.020 +DRB plan-2 H4 0.020 +DRB plan-3 C4 0.020 +DRB plan-3 C5 0.020 +DRB plan-3 C6 0.020 +DRB plan-3 H5 0.020 +DRB plan-4 C5 0.020 +DRB plan-4 C6 0.020 +DRB plan-4 C7 0.020 +DRB plan-4 H6 0.020 +DRB plan-5 C6 0.020 +DRB plan-5 C7 0.020 +DRB plan-5 C8 0.020 +DRB plan-5 N2 0.020 +DRB plan-6 C7 0.020 +DRB plan-6 C8 0.020 +DRB plan-6 C9 0.020 +DRB plan-6 N13 0.020 +DRB plan-7 C10 0.020 +DRB plan-7 C8 0.020 +DRB plan-7 C9 0.020 +DRB plan-7 H9 0.020 +DRB plan-8 C10 0.020 +DRB plan-8 C11 0.020 +DRB plan-8 C9 0.020 +DRB plan-8 H10 0.020 +DRB plan-9 C10 0.020 +DRB plan-9 C11 0.020 +DRB plan-9 C12 0.020 +DRB plan-9 H11 0.020 +DRB plan-10 C11 0.020 +DRB plan-10 C12 0.020 +DRB plan-10 H12 0.020 +DRB plan-10 N13 0.020 +DRB plan-11 C15 0.020 +DRB plan-11 C16 0.020 +DRB plan-11 H15 0.020 +DRB plan-11 N14 0.020 +DRB plan-12 C15 0.020 +DRB plan-12 C16 0.020 +DRB plan-12 C17 0.020 +DRB plan-12 H16 0.020 +DRB plan-13 C16 0.020 +DRB plan-13 C17 0.020 +DRB plan-13 C18 0.020 +DRB plan-13 C38 0.020 +DRB plan-14 C17 0.020 +DRB plan-14 C18 0.020 +DRB plan-14 C19 0.020 +DRB plan-14 H18 0.020 +DRB plan-15 C18 0.020 +DRB plan-15 C19 0.020 +DRB plan-15 C20 0.020 +DRB plan-15 N14 0.020 +DRB plan-16 C19 0.020 +DRB plan-16 C20 0.020 +DRB plan-16 C21 0.020 +DRB plan-16 N25 0.020 +DRB plan-17 C20 0.020 +DRB plan-17 C21 0.020 +DRB plan-17 C22 0.020 +DRB plan-17 H21 0.020 +DRB plan-18 C21 0.020 +DRB plan-18 C22 0.020 +DRB plan-18 C23 0.020 +DRB plan-18 C39 0.020 +DRB plan-19 C22 0.020 +DRB plan-19 C23 0.020 +DRB plan-19 C24 0.020 +DRB plan-19 H23 0.020 +DRB plan-20 C23 0.020 +DRB plan-20 C24 0.020 +DRB plan-20 H24 0.020 +DRB plan-20 N25 0.020 +DRB plan-21 C27 0.020 +DRB plan-21 C28 0.020 +DRB plan-21 H27 0.020 +DRB plan-21 N26 0.020 +DRB plan-22 C27 0.020 +DRB plan-22 C28 0.020 +DRB plan-22 C29 0.020 +DRB plan-22 H28 0.020 +DRB plan-23 C28 0.020 +DRB plan-23 C29 0.020 +DRB plan-23 C30 0.020 +DRB plan-23 H29 0.020 +DRB plan-24 C29 0.020 +DRB plan-24 C30 0.020 +DRB plan-24 C31 0.020 +DRB plan-24 H30 0.020 +DRB plan-25 C30 0.020 +DRB plan-25 C31 0.020 +DRB plan-25 C32 0.020 +DRB plan-25 N26 0.020 +DRB plan-26 C31 0.020 +DRB plan-26 C32 0.020 +DRB plan-26 C33 0.020 +DRB plan-26 N37 0.020 +DRB plan-27 C32 0.020 +DRB plan-27 C33 0.020 +DRB plan-27 C34 0.020 +DRB plan-27 H33 0.020 +DRB plan-28 C33 0.020 +DRB plan-28 C34 0.020 +DRB plan-28 C35 0.020 +DRB plan-28 H34 0.020 +DRB plan-29 C34 0.020 +DRB plan-29 C35 0.020 +DRB plan-29 C36 0.020 +DRB plan-29 H35 0.020 +DRB plan-30 C35 0.020 +DRB plan-30 C36 0.020 +DRB plan-30 H36 0.020 +DRB plan-30 N37 0.020 +DRB plan-31 C46 0.020 +DRB plan-31 C48 0.020 +DRB plan-31 N49 0.020 +DRB plan-31 O47 0.020 +DRB plan-32 C48 0.020 +DRB plan-32 C53 0.020 +DRB plan-32 H49 0.020 +DRB plan-32 N49 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DRB ring-1 N2 NO +DRB ring-1 C3 NO +DRB ring-1 C4 NO +DRB ring-1 C5 NO +DRB ring-1 C6 NO +DRB ring-1 C7 NO +DRB ring-2 C8 NO +DRB ring-2 C9 NO +DRB ring-2 C10 NO +DRB ring-2 C11 NO +DRB ring-2 C12 NO +DRB ring-2 N13 NO +DRB ring-3 N14 NO +DRB ring-3 C15 NO +DRB ring-3 C16 NO +DRB ring-3 C17 NO +DRB ring-3 C18 NO +DRB ring-3 C19 NO +DRB ring-4 C20 NO +DRB ring-4 C21 NO +DRB ring-4 C22 NO +DRB ring-4 C23 NO +DRB ring-4 C24 NO +DRB ring-4 N25 NO +DRB ring-5 N26 NO +DRB ring-5 C27 NO +DRB ring-5 C28 NO +DRB ring-5 C29 NO +DRB ring-5 C30 NO +DRB ring-5 C31 NO +DRB ring-6 C32 NO +DRB ring-6 C33 NO +DRB ring-6 C34 NO +DRB ring-6 C35 NO +DRB ring-6 C36 NO +DRB ring-6 N37 NO +DRB ring-7 C50 NO +DRB ring-7 C51 NO +DRB ring-7 C52 NO +DRB ring-7 C53 NO +DRB ring-7 C54 NO +DRB ring-7 C58 NO +DRB ring-8 C50 NO +DRB ring-8 C51 NO +DRB ring-8 C52 NO +DRB ring-8 C56 NO +DRB ring-8 C57 NO +DRB ring-8 C59 NO +DRB ring-9 C50 NO +DRB ring-9 C54 NO +DRB ring-9 C55 NO +DRB ring-9 C56 NO +DRB ring-9 C57 NO +DRB ring-9 C58 NO +DRB ring-10 C52 NO +DRB ring-10 C53 NO +DRB ring-10 C54 NO +DRB ring-10 C55 NO +DRB ring-10 C56 NO +DRB ring-10 C59 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DRB acedrg 290 "dictionary generator" +DRB acedrg_database 12 "data source" +DRB rdkit 2019.09.1 "Chemoinformatics tool" +DRB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DRB servalcat 0.4.62 'optimization tool' diff --git a/d/DRU.cif b/d/DRU.cif index a072b5390e..4d30ab9414 100644 --- a/d/DRU.cif +++ b/d/DRU.cif @@ -7,89 +7,69 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DRU DRU '. ' NON-POLYMER 71 30 . +DRU DRU "DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)" NON-POLYMER 48 29 . data_comp_DRU + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DRU HE21 H H 0.000 0.286 1.004 0.087 -DRU NE2 N NH1 0.000 -0.683 0.728 0.150 -DRU CD2 C CH2 0.000 -1.459 0.343 1.360 -DRU HD22 H H 0.000 -1.043 0.772 2.274 -DRU HD21 H H 0.000 -1.542 -0.740 1.473 -DRU CE1 C CH2 0.000 -1.683 0.606 -0.942 -DRU HE11 H H 0.000 -1.809 -0.433 -1.254 -DRU HE12 H H 0.000 -1.406 1.213 -1.806 -DRU ND1 N NT 0.000 -2.952 1.108 -0.370 -DRU CG C CH2 0.000 -2.856 0.944 1.097 -DRU HG2 H H 0.000 -3.623 0.262 1.471 -DRU HG1 H H 0.000 -2.944 1.904 1.610 -DRU RU RU RU 2.000 -4.473 -0.196 -1.028 -DRU N37 N NT 0.000 -4.493 0.539 -3.019 -DRU C36 C CH2 0.000 -3.311 1.372 -3.248 -DRU H361 H H 0.000 -2.402 0.802 -3.048 -DRU H362 H H 0.000 -3.337 2.251 -2.600 -DRU C35 C CH2 0.000 -3.325 1.816 -4.714 -DRU H351 H H 0.000 -2.466 2.463 -4.903 -DRU H352 H H 0.000 -4.246 2.368 -4.914 -DRU C34 C CH2 0.000 -3.255 0.591 -5.629 -DRU H341 H H 0.000 -2.308 0.067 -5.481 -DRU H342 H H 0.000 -3.339 0.898 -6.674 -DRU C33 C CH2 0.000 -4.416 -0.341 -5.274 -DRU H33B H H 0.000 -4.387 -1.257 -5.869 -DRU H33A H H 0.000 -5.380 0.153 -5.416 -DRU C32 C CH1 0.000 -4.230 -0.686 -3.794 -DRU H332 H H 0.000 -3.178 -0.963 -3.641 -DRU C31 C CH1 0.000 -5.105 -1.819 -3.230 -DRU H331 H H 0.000 -4.433 -2.568 -2.788 -DRU C30 C CH2 0.000 -6.016 -2.544 -4.221 -DRU H301 H H 0.000 -5.463 -2.868 -5.104 -DRU H302 H H 0.000 -6.851 -1.911 -4.528 -DRU C29 C CH2 0.000 -6.550 -3.769 -3.472 -DRU H291 H H 0.000 -5.725 -4.397 -3.130 -DRU H292 H H 0.000 -7.208 -4.354 -4.117 -DRU C28 C CH2 0.000 -7.339 -3.259 -2.264 -DRU H281 H H 0.000 -7.702 -4.111 -1.686 -DRU H282 H H 0.000 -8.189 -2.669 -2.612 -DRU C27 C CH2 0.000 -6.437 -2.388 -1.382 -DRU H272 H H 0.000 -5.603 -2.992 -1.019 -DRU H271 H H 0.000 -7.016 -2.021 -0.532 -DRU N26 N NT 0.000 -5.927 -1.263 -2.145 -DRU N13 N NT 0.000 -4.912 -0.899 0.906 -DRU C12 C CH2 0.000 -5.227 -2.304 1.004 -DRU H121 H H 0.000 -4.507 -2.919 0.460 -DRU H122 H H 0.000 -6.234 -2.519 0.641 -DRU C11 C CH2 0.000 -5.143 -2.624 2.523 -DRU H111 H H 0.000 -4.181 -2.309 2.932 -DRU H112 H H 0.000 -5.281 -3.692 2.702 -DRU C10 C CH2 0.000 -6.274 -1.837 3.205 -DRU H101 H H 0.000 -6.284 -2.056 4.275 -DRU H102 H H 0.000 -7.235 -2.118 2.768 -DRU C9 C CH2 0.000 -6.033 -0.350 2.991 -DRU H92 H H 0.000 -5.080 -0.046 3.429 -DRU H91 H H 0.000 -6.839 0.240 3.430 -DRU C8 C CH1 0.000 -5.996 -0.122 1.476 -DRU H88 H H 0.000 -6.929 -0.538 1.072 -DRU C7 C CH1 0.000 -5.891 1.321 0.952 -DRU H77 H H 0.000 -4.878 1.673 1.190 -DRU N2 N NT 0.000 -5.970 1.205 -0.499 -DRU C6 C C1 0.000 -6.847 2.360 1.469 -DRU H61 H H 0.000 -7.187 2.306 2.489 -DRU C5 C C1 0.000 -7.272 3.327 0.702 -DRU H51 H H 0.000 -7.952 4.061 1.100 -DRU C4 C CH2 0.000 -6.824 3.431 -0.733 -DRU H41 H H 0.000 -6.566 4.470 -0.948 -DRU H42 H H 0.000 -7.644 3.119 -1.382 -DRU C3 C CH2 0.000 -5.604 2.538 -0.983 -DRU H32 H H 0.000 -4.733 2.900 -0.433 -DRU H31 H H 0.000 -5.366 2.487 -2.047 +DRU RU RU RU RU 1.00 19.008 11.038 16.957 +DRU N2 N2 N NRD6 0 19.277 9.072 16.442 +DRU C3 C3 C CR16 0 18.613 7.965 16.805 +DRU C4 C4 C CR16 0 18.372 6.909 15.959 +DRU C5 C5 C CR16 0 18.839 6.984 14.671 +DRU C6 C6 C CR16 0 19.527 8.109 14.268 +DRU C7 C7 C CR6 0 19.744 9.138 15.179 +DRU C8 C8 C CR6 0 20.480 10.380 14.802 +DRU C9 C9 C CR16 0 21.701 10.340 14.136 +DRU C10 C10 C CR16 0 22.333 11.523 13.812 +DRU C11 C11 C CR16 0 21.751 12.714 14.164 +DRU C12 C12 C CR16 0 20.548 12.681 14.825 +DRU N13 N13 N NRD6 0 19.912 11.547 15.161 +DRU N26 N26 N NRD6 0 20.757 11.032 18.047 +DRU C27 C27 C CR16 0 21.754 10.131 18.069 +DRU C28 C28 C CR16 0 23.069 10.454 18.295 +DRU C29 C29 C CR16 0 23.387 11.767 18.525 +DRU C30 C30 C CR16 0 22.387 12.717 18.516 +DRU C31 C31 C CR6 0 21.068 12.323 18.289 +DRU C32 C32 C CR6 0 19.929 13.294 18.264 +DRU C33 C33 C CR16 0 19.908 14.447 19.050 +DRU C34 C34 C CR16 0 18.824 15.297 18.975 +DRU C35 C35 C CR16 0 17.780 14.985 18.143 +DRU C36 C36 C CR16 0 17.858 13.830 17.403 +DRU N37 N37 N NRD6 0 18.896 12.983 17.453 +DRU CG CG C CR15 0 17.897 10.491 20.054 +DRU CD2 CD2 C CR15 0 16.604 10.562 20.399 +DRU ND1 ND1 N NRD5 -1 17.996 10.503 18.691 +DRU CE1 CE1 C CR15 0 16.725 10.583 18.242 +DRU NE2 NE2 N NRD5 0 15.844 10.621 19.264 +DRU H1 H1 H H 0 18.291 7.914 17.691 +DRU H2 H2 H H 0 17.896 6.151 16.257 +DRU H3 H3 H H 0 18.690 6.277 14.066 +DRU H4 H4 H H 0 19.858 8.175 13.386 +DRU H5 H5 H H 0 22.088 9.513 13.899 +DRU H6 H6 H H 0 23.159 11.511 13.357 +DRU H7 H7 H H 0 22.166 13.535 13.956 +DRU H8 H8 H H 0 20.148 13.501 15.068 +DRU H9 H9 H H 0 21.537 9.227 17.911 +DRU H10 H10 H H 0 23.736 9.788 18.293 +DRU H11 H11 H H 0 24.281 12.021 18.685 +DRU H12 H12 H H 0 22.595 13.623 18.676 +DRU H13 H13 H H 0 20.632 14.654 19.618 +DRU H14 H14 H H 0 18.800 16.082 19.497 +DRU H15 H15 H H 0 17.027 15.549 18.078 +DRU H16 H16 H H 0 17.140 13.614 16.830 +DRU H17 H17 H H 0 18.622 10.441 20.654 +DRU H18 H18 H H 0 16.271 10.570 21.280 +DRU H19 H19 H H 0 16.485 10.609 17.334 loop_ _chem_comp_tree.comp_id @@ -97,171 +77,203 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DRU HE21 n/a NE2 START -DRU NE2 HE21 CE1 . -DRU CD2 NE2 HD21 . -DRU HD22 CD2 . . -DRU HD21 CD2 . . -DRU CE1 NE2 ND1 . -DRU HE11 CE1 . . -DRU HE12 CE1 . . -DRU ND1 CE1 RU . -DRU CG ND1 HG1 . -DRU HG2 CG . . -DRU HG1 CG . . -DRU RU ND1 N13 . -DRU N37 RU C32 . -DRU C36 N37 C35 . -DRU H361 C36 . . -DRU H362 C36 . . -DRU C35 C36 C34 . -DRU H351 C35 . . -DRU H352 C35 . . -DRU C34 C35 C33 . -DRU H341 C34 . . -DRU H342 C34 . . -DRU C33 C34 H33A . -DRU H33B C33 . . -DRU H33A C33 . . -DRU C32 N37 C31 . -DRU H332 C32 . . -DRU C31 C32 N26 . -DRU H331 C31 . . -DRU C30 C31 C29 . -DRU H301 C30 . . -DRU H302 C30 . . -DRU C29 C30 C28 . -DRU H291 C29 . . -DRU H292 C29 . . -DRU C28 C29 C27 . -DRU H281 C28 . . -DRU H282 C28 . . -DRU C27 C28 H271 . -DRU H272 C27 . . -DRU H271 C27 . . -DRU N26 C31 . . -DRU N13 RU C8 . -DRU C12 N13 C11 . -DRU H121 C12 . . -DRU H122 C12 . . -DRU C11 C12 C10 . -DRU H111 C11 . . -DRU H112 C11 . . -DRU C10 C11 C9 . -DRU H101 C10 . . -DRU H102 C10 . . -DRU C9 C10 H91 . -DRU H92 C9 . . -DRU H91 C9 . . -DRU C8 N13 C7 . -DRU H88 C8 . . -DRU C7 C8 C6 . -DRU H77 C7 . . -DRU N2 C7 . . -DRU C6 C7 C5 . -DRU H61 C6 . . -DRU C5 C6 C4 . -DRU H51 C5 . . -DRU C4 C5 C3 . -DRU H41 C4 . . -DRU H42 C4 . . -DRU C3 C4 H31 . -DRU H32 C3 . . -DRU H31 C3 . END -DRU RU N2 . ADD -DRU RU N26 . ADD -DRU N2 C3 . ADD -DRU C8 C9 . ADD -DRU N26 C27 . ADD -DRU C32 C33 . ADD -DRU CG CD2 . ADD +DRU HE21 n/a NE2 START +DRU NE2 HE21 CE1 . +DRU CD2 NE2 HD21 . +DRU HD22 CD2 . . +DRU HD21 CD2 . . +DRU CE1 NE2 ND1 . +DRU HE11 CE1 . . +DRU HE12 CE1 . . +DRU ND1 CE1 RU . +DRU CG ND1 HG1 . +DRU HG2 CG . . +DRU HG1 CG . . +DRU RU ND1 N13 . +DRU N37 RU C32 . +DRU C36 N37 C35 . +DRU H361 C36 . . +DRU H362 C36 . . +DRU C35 C36 C34 . +DRU H351 C35 . . +DRU H352 C35 . . +DRU C34 C35 C33 . +DRU H341 C34 . . +DRU H342 C34 . . +DRU C33 C34 H33A . +DRU H33B C33 . . +DRU H33A C33 . . +DRU C32 N37 C31 . +DRU H332 C32 . . +DRU C31 C32 N26 . +DRU H331 C31 . . +DRU C30 C31 C29 . +DRU H301 C30 . . +DRU H302 C30 . . +DRU C29 C30 C28 . +DRU H291 C29 . . +DRU H292 C29 . . +DRU C28 C29 C27 . +DRU H281 C28 . . +DRU H282 C28 . . +DRU C27 C28 H271 . +DRU H272 C27 . . +DRU H271 C27 . . +DRU N26 C31 . . +DRU N13 RU C8 . +DRU C12 N13 C11 . +DRU H121 C12 . . +DRU H122 C12 . . +DRU C11 C12 C10 . +DRU H111 C11 . . +DRU H112 C11 . . +DRU C10 C11 C9 . +DRU H101 C10 . . +DRU H102 C10 . . +DRU C9 C10 H91 . +DRU H92 C9 . . +DRU H91 C9 . . +DRU C8 N13 C7 . +DRU H88 C8 . . +DRU C7 C8 C6 . +DRU H77 C7 . . +DRU N2 C7 . . +DRU C6 C7 C5 . +DRU H61 C6 . . +DRU C5 C6 C4 . +DRU H51 C5 . . +DRU C4 C5 C3 . +DRU H41 C4 . . +DRU H42 C4 . . +DRU C3 C4 H31 . +DRU H32 C3 . . +DRU H31 C3 . END +DRU RU N2 . ADD +DRU RU N26 . ADD +DRU N2 C3 . ADD +DRU C8 C9 . ADD +DRU N26 C27 . ADD +DRU C32 C33 . ADD +DRU CG CD2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DRU N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DRU C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DRU C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DRU C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRU C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRU C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DRU C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DRU C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRU C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRU C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DRU C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DRU N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DRU N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DRU C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DRU C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DRU C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRU C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRU C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DRU C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +DRU C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +DRU C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +DRU C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +DRU C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +DRU N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +DRU CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +DRU CD2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +DRU ND1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +DRU CE1 C[5a](N[5a]C[5a])2(H){2|H<1>} +DRU NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +DRU H1 H(C[6a]C[6a]N[6a]) +DRU H2 H(C[6a]C[6a]2) +DRU H3 H(C[6a]C[6a]2) +DRU H4 H(C[6a]C[6a]2) +DRU H5 H(C[6a]C[6a]2) +DRU H6 H(C[6a]C[6a]2) +DRU H7 H(C[6a]C[6a]2) +DRU H8 H(C[6a]C[6a]N[6a]) +DRU H9 H(C[6a]C[6a]N[6a]) +DRU H10 H(C[6a]C[6a]2) +DRU H11 H(C[6a]C[6a]2) +DRU H12 H(C[6a]C[6a]2) +DRU H13 H(C[6a]C[6a]2) +DRU H14 H(C[6a]C[6a]2) +DRU H15 H(C[6a]C[6a]2) +DRU H16 H(C[6a]C[6a]N[6a]) +DRU H17 H(C[5a]C[5a]N[5a]) +DRU H18 H(C[5a]C[5a]N[5a]) +DRU H19 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DRU RU N2 single 2.118 0.020 2.118 0.020 -DRU N13 RU single 2.104 0.020 2.104 0.020 -DRU RU N26 single 2.122 0.020 2.122 0.020 -DRU N37 RU single 2.123 0.020 2.123 0.020 -DRU RU ND1 single 2.109 0.020 2.109 0.020 -DRU N2 C3 single 1.469 0.020 1.469 0.020 -DRU N2 C7 single 1.469 0.020 1.469 0.020 -DRU C3 C4 single 1.524 0.020 1.524 0.020 -DRU H31 C3 single 1.089 0.010 0.989 0.005 -DRU H32 C3 single 1.089 0.010 0.989 0.005 -DRU C4 C5 single 1.510 0.020 1.510 0.020 -DRU H41 C4 single 1.089 0.010 0.989 0.005 -DRU H42 C4 single 1.089 0.010 0.989 0.005 -DRU C5 C6 double 1.330 0.020 1.330 0.020 -DRU H51 C5 single 1.082 0.013 0.975 0.010 -DRU C6 C7 single 1.510 0.020 1.510 0.020 -DRU H61 C6 single 1.082 0.013 0.975 0.010 -DRU C7 C8 single 1.524 0.020 1.524 0.020 -DRU H77 C7 single 1.089 0.010 0.989 0.005 -DRU C8 C9 single 1.524 0.020 1.524 0.020 -DRU C8 N13 single 1.469 0.020 1.469 0.020 -DRU H88 C8 single 1.089 0.010 0.989 0.005 -DRU C9 C10 single 1.524 0.020 1.524 0.020 -DRU H91 C9 single 1.089 0.010 0.989 0.005 -DRU H92 C9 single 1.089 0.010 0.989 0.005 -DRU C10 C11 single 1.524 0.020 1.524 0.020 -DRU H101 C10 single 1.089 0.010 0.989 0.005 -DRU H102 C10 single 1.089 0.010 0.989 0.005 -DRU C11 C12 single 1.524 0.020 1.524 0.020 -DRU H111 C11 single 1.089 0.010 0.989 0.005 -DRU H112 C11 single 1.089 0.010 0.989 0.005 -DRU C12 N13 single 1.469 0.020 1.469 0.020 -DRU H121 C12 single 1.089 0.010 0.989 0.005 -DRU H122 C12 single 1.089 0.010 0.989 0.005 -DRU N26 C27 single 1.469 0.020 1.469 0.020 -DRU N26 C31 single 1.469 0.020 1.469 0.020 -DRU C27 C28 single 1.524 0.020 1.524 0.020 -DRU H271 C27 single 1.089 0.010 0.989 0.005 -DRU H272 C27 single 1.089 0.010 0.989 0.005 -DRU C28 C29 single 1.524 0.020 1.524 0.020 -DRU H281 C28 single 1.089 0.010 0.989 0.005 -DRU H282 C28 single 1.089 0.010 0.989 0.005 -DRU C29 C30 single 1.524 0.020 1.524 0.020 -DRU H291 C29 single 1.089 0.010 0.989 0.005 -DRU H292 C29 single 1.089 0.010 0.989 0.005 -DRU C30 C31 single 1.524 0.020 1.524 0.020 -DRU H301 C30 single 1.089 0.010 0.989 0.005 -DRU H302 C30 single 1.089 0.010 0.989 0.005 -DRU C31 C32 single 1.524 0.020 1.524 0.020 -DRU H331 C31 single 1.089 0.010 0.989 0.005 -DRU C32 C33 single 1.524 0.020 1.524 0.020 -DRU C32 N37 single 1.469 0.020 1.469 0.020 -DRU H332 C32 single 1.089 0.010 0.989 0.005 -DRU C33 C34 single 1.524 0.020 1.524 0.020 -DRU H33A C33 single 1.089 0.010 0.989 0.005 -DRU H33B C33 single 1.089 0.010 0.989 0.005 -DRU C34 C35 single 1.524 0.020 1.524 0.020 -DRU H341 C34 single 1.089 0.010 0.989 0.005 -DRU H342 C34 single 1.089 0.010 0.989 0.005 -DRU C35 C36 single 1.524 0.020 1.524 0.020 -DRU H351 C35 single 1.089 0.010 0.989 0.005 -DRU H352 C35 single 1.089 0.010 0.989 0.005 -DRU C36 N37 single 1.469 0.020 1.469 0.020 -DRU H361 C36 single 1.089 0.010 0.989 0.005 -DRU H362 C36 single 1.089 0.010 0.989 0.005 -DRU CG CD2 single 1.524 0.020 1.524 0.020 -DRU CG ND1 single 1.469 0.020 1.469 0.020 -DRU HG1 CG single 1.089 0.010 0.989 0.005 -DRU HG2 CG single 1.089 0.010 0.989 0.005 -DRU CD2 NE2 single 1.450 0.020 1.450 0.020 -DRU HD21 CD2 single 1.089 0.010 0.989 0.005 -DRU HD22 CD2 single 1.089 0.010 0.989 0.005 -DRU ND1 CE1 single 1.469 0.020 1.469 0.020 -DRU CE1 NE2 single 1.450 0.020 1.450 0.020 -DRU HE11 CE1 single 1.089 0.010 0.989 0.005 -DRU HE12 CE1 single 1.089 0.010 0.989 0.005 -DRU NE2 HE21 single 1.036 0.016 0.914 0.007 +DRU N13 RU SING n 2.07 0.06 2.07 0.06 +DRU N2 RU SING n 2.07 0.06 2.07 0.06 +DRU RU N37 SING n 2.07 0.06 2.07 0.06 +DRU RU N26 SING n 2.07 0.06 2.07 0.06 +DRU RU ND1 SING n 2.07 0.06 2.07 0.06 +DRU C9 C10 DOUBLE y 1.379 0.0146 1.379 0.0146 +DRU C10 C11 SINGLE y 1.373 0.0140 1.373 0.0140 +DRU C8 C9 SINGLE y 1.384 0.0155 1.384 0.0155 +DRU C11 C12 DOUBLE y 1.376 0.0147 1.376 0.0147 +DRU C7 C8 SINGLE n 1.483 0.0121 1.483 0.0121 +DRU C8 N13 DOUBLE y 1.344 0.0153 1.344 0.0153 +DRU C6 C7 SINGLE y 1.384 0.0155 1.384 0.0155 +DRU C5 C6 DOUBLE y 1.379 0.0146 1.379 0.0146 +DRU C12 N13 SINGLE y 1.341 0.0174 1.341 0.0174 +DRU N2 C7 DOUBLE y 1.344 0.0153 1.344 0.0153 +DRU C4 C5 SINGLE y 1.373 0.0140 1.373 0.0140 +DRU N2 C3 SINGLE y 1.341 0.0174 1.341 0.0174 +DRU C3 C4 DOUBLE y 1.376 0.0147 1.376 0.0147 +DRU C36 N37 DOUBLE y 1.341 0.0174 1.341 0.0174 +DRU C35 C36 SINGLE y 1.376 0.0147 1.376 0.0147 +DRU C32 N37 SINGLE y 1.344 0.0153 1.344 0.0153 +DRU C34 C35 DOUBLE y 1.373 0.0140 1.373 0.0140 +DRU N26 C27 DOUBLE y 1.341 0.0174 1.341 0.0174 +DRU N26 C31 SINGLE y 1.344 0.0153 1.344 0.0153 +DRU C27 C28 SINGLE y 1.376 0.0147 1.376 0.0147 +DRU ND1 CE1 SINGLE y 1.348 0.0131 1.348 0.0131 +DRU CG ND1 SINGLE y 1.369 0.0200 1.369 0.0200 +DRU C31 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +DRU C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +DRU C33 C34 SINGLE y 1.379 0.0146 1.379 0.0146 +DRU C30 C31 DOUBLE y 1.384 0.0155 1.384 0.0155 +DRU CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 +DRU C28 C29 DOUBLE y 1.373 0.0140 1.373 0.0140 +DRU C29 C30 SINGLE y 1.379 0.0146 1.379 0.0146 +DRU CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 +DRU CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 +DRU C3 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C4 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +DRU C5 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +DRU C6 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C9 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C10 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +DRU C11 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +DRU C12 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C27 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C28 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +DRU C29 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +DRU C30 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C33 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU C34 H14 SINGLE n 1.085 0.0150 0.943 0.0195 +DRU C35 H15 SINGLE n 1.085 0.0150 0.943 0.0187 +DRU C36 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +DRU CG H17 SINGLE n 1.085 0.0150 0.942 0.0200 +DRU CD2 H18 SINGLE n 1.085 0.0150 0.942 0.0200 +DRU CE1 H19 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -270,166 +282,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DRU HE21 NE2 CD2 118.500 3.000 -DRU HE21 NE2 CE1 118.500 3.000 -DRU CD2 NE2 CE1 120.000 3.000 -DRU NE2 CD2 HD22 109.470 3.000 -DRU NE2 CD2 HD21 109.470 3.000 -DRU NE2 CD2 CG 112.000 3.000 -DRU HD22 CD2 HD21 107.900 3.000 -DRU HD22 CD2 CG 109.470 3.000 -DRU HD21 CD2 CG 109.470 3.000 -DRU NE2 CE1 HE11 109.470 3.000 -DRU NE2 CE1 HE12 109.470 3.000 -DRU NE2 CE1 ND1 109.500 3.000 -DRU HE11 CE1 HE12 107.900 3.000 -DRU HE11 CE1 ND1 109.470 3.000 -DRU HE12 CE1 ND1 109.470 3.000 -DRU CE1 ND1 CG 109.470 3.000 -DRU CE1 ND1 RU 109.500 3.000 -DRU CG ND1 RU 109.500 3.000 -DRU ND1 CG HG2 109.470 3.000 -DRU ND1 CG HG1 109.470 3.000 -DRU ND1 CG CD2 109.470 3.000 -DRU HG2 CG HG1 107.900 3.000 -DRU HG2 CG CD2 109.470 3.000 -DRU HG1 CG CD2 109.470 3.000 -DRU ND1 RU N37 90.000 3.000 -DRU ND1 RU N13 90.000 3.000 -DRU ND1 RU N2 90.000 3.000 -DRU ND1 RU N26 180.000 3.000 -DRU N37 RU N13 180.000 3.000 -DRU N2 RU N26 90.000 3.000 -DRU N37 RU N2 90.000 3.000 -DRU N13 RU N2 90.000 3.000 -DRU N37 RU N26 90.000 3.000 -DRU N13 RU N26 90.000 3.000 -DRU RU N37 C36 109.500 3.000 -DRU RU N37 C32 109.500 3.000 -DRU C36 N37 C32 109.470 3.000 -DRU N37 C36 H361 109.470 3.000 -DRU N37 C36 H362 109.470 3.000 -DRU N37 C36 C35 109.470 3.000 -DRU H361 C36 H362 107.900 3.000 -DRU H361 C36 C35 109.470 3.000 -DRU H362 C36 C35 109.470 3.000 -DRU C36 C35 H351 109.470 3.000 -DRU C36 C35 H352 109.470 3.000 -DRU C36 C35 C34 111.000 3.000 -DRU H351 C35 H352 107.900 3.000 -DRU H351 C35 C34 109.470 3.000 -DRU H352 C35 C34 109.470 3.000 -DRU C35 C34 H341 109.470 3.000 -DRU C35 C34 H342 109.470 3.000 -DRU C35 C34 C33 111.000 3.000 -DRU H341 C34 H342 107.900 3.000 -DRU H341 C34 C33 109.470 3.000 -DRU H342 C34 C33 109.470 3.000 -DRU C34 C33 H33B 109.470 3.000 -DRU C34 C33 H33A 109.470 3.000 -DRU C34 C33 C32 111.000 3.000 -DRU H33B C33 H33A 107.900 3.000 -DRU H33B C33 C32 109.470 3.000 -DRU H33A C33 C32 109.470 3.000 -DRU N37 C32 H332 109.500 3.000 -DRU N37 C32 C31 109.500 3.000 -DRU N37 C32 C33 109.500 3.000 -DRU H332 C32 C31 108.340 3.000 -DRU H332 C32 C33 108.340 3.000 -DRU C31 C32 C33 111.000 3.000 -DRU C32 C31 H331 108.340 3.000 -DRU C32 C31 C30 111.000 3.000 -DRU C32 C31 N26 109.500 3.000 -DRU H331 C31 C30 108.340 3.000 -DRU H331 C31 N26 109.500 3.000 -DRU C30 C31 N26 109.500 3.000 -DRU C31 C30 H301 109.470 3.000 -DRU C31 C30 H302 109.470 3.000 -DRU C31 C30 C29 111.000 3.000 -DRU H301 C30 H302 107.900 3.000 -DRU H301 C30 C29 109.470 3.000 -DRU H302 C30 C29 109.470 3.000 -DRU C30 C29 H291 109.470 3.000 -DRU C30 C29 H292 109.470 3.000 -DRU C30 C29 C28 111.000 3.000 -DRU H291 C29 H292 107.900 3.000 -DRU H291 C29 C28 109.470 3.000 -DRU H292 C29 C28 109.470 3.000 -DRU C29 C28 H281 109.470 3.000 -DRU C29 C28 H282 109.470 3.000 -DRU C29 C28 C27 111.000 3.000 -DRU H281 C28 H282 107.900 3.000 -DRU H281 C28 C27 109.470 3.000 -DRU H282 C28 C27 109.470 3.000 -DRU C28 C27 H272 109.470 3.000 -DRU C28 C27 H271 109.470 3.000 -DRU C28 C27 N26 109.470 3.000 -DRU H272 C27 H271 107.900 3.000 -DRU H272 C27 N26 109.470 3.000 -DRU H271 C27 N26 109.470 3.000 -DRU C31 N26 RU 109.500 3.000 -DRU C31 N26 C27 109.470 3.000 -DRU RU N26 C27 109.500 3.000 -DRU RU N13 C12 109.500 3.000 -DRU RU N13 C8 109.500 3.000 -DRU C12 N13 C8 109.470 3.000 -DRU N13 C12 H121 109.470 3.000 -DRU N13 C12 H122 109.470 3.000 -DRU N13 C12 C11 109.470 3.000 -DRU H121 C12 H122 107.900 3.000 -DRU H121 C12 C11 109.470 3.000 -DRU H122 C12 C11 109.470 3.000 -DRU C12 C11 H111 109.470 3.000 -DRU C12 C11 H112 109.470 3.000 -DRU C12 C11 C10 111.000 3.000 -DRU H111 C11 H112 107.900 3.000 -DRU H111 C11 C10 109.470 3.000 -DRU H112 C11 C10 109.470 3.000 -DRU C11 C10 H101 109.470 3.000 -DRU C11 C10 H102 109.470 3.000 -DRU C11 C10 C9 111.000 3.000 -DRU H101 C10 H102 107.900 3.000 -DRU H101 C10 C9 109.470 3.000 -DRU H102 C10 C9 109.470 3.000 -DRU C10 C9 H92 109.470 3.000 -DRU C10 C9 H91 109.470 3.000 -DRU C10 C9 C8 111.000 3.000 -DRU H92 C9 H91 107.900 3.000 -DRU H92 C9 C8 109.470 3.000 -DRU H91 C9 C8 109.470 3.000 -DRU N13 C8 H88 109.500 3.000 -DRU N13 C8 C7 109.500 3.000 -DRU N13 C8 C9 109.500 3.000 -DRU H88 C8 C7 108.340 3.000 -DRU H88 C8 C9 108.340 3.000 -DRU C7 C8 C9 111.000 3.000 -DRU C8 C7 H77 108.340 3.000 -DRU C8 C7 N2 109.500 3.000 -DRU C8 C7 C6 109.470 3.000 -DRU H77 C7 N2 109.500 3.000 -DRU H77 C7 C6 108.810 3.000 -DRU N2 C7 C6 109.500 3.000 -DRU C7 N2 RU 109.500 3.000 -DRU C7 N2 C3 109.470 3.000 -DRU RU N2 C3 109.500 3.000 -DRU C7 C6 H61 120.000 3.000 -DRU C7 C6 C5 120.000 3.000 -DRU H61 C6 C5 120.000 3.000 -DRU C6 C5 H51 120.000 3.000 -DRU C6 C5 C4 120.000 3.000 -DRU H51 C5 C4 120.000 3.000 -DRU C5 C4 H41 109.470 3.000 -DRU C5 C4 H42 109.470 3.000 -DRU C5 C4 C3 109.470 3.000 -DRU H41 C4 H42 107.900 3.000 -DRU H41 C4 C3 109.470 3.000 -DRU H42 C4 C3 109.470 3.000 -DRU C4 C3 H32 109.470 3.000 -DRU C4 C3 H31 109.470 3.000 -DRU C4 C3 N2 109.470 3.000 -DRU H32 C3 H31 107.900 3.000 -DRU H32 C3 N2 109.470 3.000 -DRU H31 C3 N2 109.470 3.000 +DRU C7 N2 C3 117.421 1.50 +DRU N2 C3 C4 123.665 1.50 +DRU N2 C3 H1 117.868 1.86 +DRU C4 C3 H1 118.470 1.50 +DRU C5 C4 C3 118.494 1.50 +DRU C5 C4 H2 120.818 1.50 +DRU C3 C4 H2 120.683 1.50 +DRU C6 C5 C4 119.277 1.50 +DRU C6 C5 H3 120.268 1.50 +DRU C4 C5 H3 120.455 1.50 +DRU C7 C6 C5 119.060 1.50 +DRU C7 C6 H4 120.367 1.50 +DRU C5 C6 H4 120.573 1.50 +DRU C8 C7 C6 121.334 1.50 +DRU C8 C7 N2 116.581 1.50 +DRU C6 C7 N2 122.085 1.50 +DRU C9 C8 C7 121.334 1.50 +DRU C9 C8 N13 122.085 1.50 +DRU C7 C8 N13 116.581 1.50 +DRU C10 C9 C8 119.060 1.50 +DRU C10 C9 H5 120.573 1.50 +DRU C8 C9 H5 120.367 1.50 +DRU C9 C10 C11 119.277 1.50 +DRU C9 C10 H6 120.268 1.50 +DRU C11 C10 H6 120.455 1.50 +DRU C10 C11 C12 118.494 1.50 +DRU C10 C11 H7 120.818 1.50 +DRU C12 C11 H7 120.683 1.50 +DRU C11 C12 N13 123.665 1.50 +DRU C11 C12 H8 118.470 1.50 +DRU N13 C12 H8 117.868 1.86 +DRU C8 N13 C12 117.421 1.50 +DRU C27 N26 C31 117.421 1.50 +DRU N26 C27 C28 123.665 1.50 +DRU N26 C27 H9 117.868 1.86 +DRU C28 C27 H9 118.470 1.50 +DRU C27 C28 C29 118.494 1.50 +DRU C27 C28 H10 120.683 1.50 +DRU C29 C28 H10 120.818 1.50 +DRU C28 C29 C30 119.277 1.50 +DRU C28 C29 H11 120.455 1.50 +DRU C30 C29 H11 120.268 1.50 +DRU C31 C30 C29 119.060 1.50 +DRU C31 C30 H12 120.367 1.50 +DRU C29 C30 H12 120.573 1.50 +DRU N26 C31 C32 116.581 1.50 +DRU N26 C31 C30 122.085 1.50 +DRU C32 C31 C30 121.334 1.50 +DRU N37 C32 C31 116.581 1.50 +DRU N37 C32 C33 122.085 1.50 +DRU C31 C32 C33 121.334 1.50 +DRU C32 C33 C34 119.060 1.50 +DRU C32 C33 H13 120.367 1.50 +DRU C34 C33 H13 120.573 1.50 +DRU C35 C34 C33 119.277 1.50 +DRU C35 C34 H14 120.455 1.50 +DRU C33 C34 H14 120.268 1.50 +DRU C36 C35 C34 118.494 1.50 +DRU C36 C35 H15 120.683 1.50 +DRU C34 C35 H15 120.818 1.50 +DRU N37 C36 C35 123.665 1.50 +DRU N37 C36 H16 117.868 1.86 +DRU C35 C36 H16 118.470 1.50 +DRU C36 N37 C32 117.421 1.50 +DRU ND1 CG CD2 110.142 3.00 +DRU ND1 CG H17 124.507 2.79 +DRU CD2 CG H17 125.351 1.50 +DRU CG CD2 NE2 110.142 3.00 +DRU CG CD2 H18 125.351 1.50 +DRU NE2 CD2 H18 124.507 2.79 +DRU CE1 ND1 CG 104.411 3.00 +DRU ND1 CE1 NE2 110.895 1.58 +DRU ND1 CE1 H19 124.553 1.50 +DRU NE2 CE1 H19 124.553 1.50 +DRU CE1 NE2 CD2 104.411 3.00 +DRU N13 RU N2 90.003 2.689 +DRU N13 RU N26 90.003 2.689 +DRU N13 RU N37 90.003 2.689 +DRU N13 RU ND1 180.0 3.121 +DRU N2 RU N26 90.003 2.689 +DRU N2 RU N37 180.0 3.121 +DRU N2 RU ND1 90.003 2.689 +DRU N26 RU N37 90.003 2.689 +DRU N26 RU ND1 90.003 2.689 +DRU N37 RU ND1 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -441,83 +378,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DRU var_1 HE21 NE2 CD2 CG -150.000 20.000 3 -DRU var_2 HE21 NE2 CE1 ND1 150.000 20.000 3 -DRU var_3 NE2 CE1 ND1 RU -150.000 20.000 1 -DRU var_4 CE1 ND1 CG CD2 0.000 20.000 1 -DRU var_5 ND1 CG CD2 NE2 30.000 20.000 3 -DRU var_6 CE1 ND1 RU N13 0.000 20.000 1 -DRU var_7 C7 N2 RU N13 0.000 20.000 1 -DRU var_8 C31 N26 RU N37 0.000 20.000 1 -DRU var_9 C32 N37 RU N26 0.000 20.000 1 -DRU var_10 RU N37 C36 C35 180.000 20.000 1 -DRU var_11 N37 C36 C35 C34 -60.000 20.000 3 -DRU var_12 C36 C35 C34 C33 60.000 20.000 3 -DRU var_13 C35 C34 C33 C32 -60.000 20.000 3 -DRU var_14 RU N37 C32 C31 30.000 20.000 1 -DRU var_15 N37 C32 C33 C34 60.000 20.000 3 -DRU var_16 N37 C32 C31 N26 0.000 20.000 3 -DRU var_17 C32 C31 C30 C29 180.000 20.000 3 -DRU var_18 C31 C30 C29 C28 60.000 20.000 3 -DRU var_19 C30 C29 C28 C27 -60.000 20.000 3 -DRU var_20 C29 C28 C27 N26 60.000 20.000 3 -DRU var_21 C32 C31 N26 RU -60.000 20.000 1 -DRU var_22 C31 N26 C27 C28 -60.000 20.000 1 -DRU var_23 C8 N13 RU N2 0.000 20.000 1 -DRU var_24 RU N13 C12 C11 180.000 20.000 1 -DRU var_25 N13 C12 C11 C10 60.000 20.000 3 -DRU var_26 C12 C11 C10 C9 -60.000 20.000 3 -DRU var_27 C11 C10 C9 C8 60.000 20.000 3 -DRU var_28 RU N13 C8 C7 -30.000 20.000 1 -DRU var_29 N13 C8 C9 C10 -60.000 20.000 3 -DRU var_30 N13 C8 C7 C6 180.000 20.000 3 -DRU var_31 C8 C7 N2 RU -60.000 20.000 1 -DRU var_32 C7 N2 C3 C4 -90.000 20.000 1 -DRU var_33 C8 C7 C6 C5 -150.000 20.000 1 -DRU var_34 C7 C6 C5 C4 0.000 20.000 1 -DRU var_35 C6 C5 C4 C3 0.000 20.000 1 -DRU var_36 C5 C4 C3 N2 60.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -DRU chir_01 N2 RU C3 C7 positiv . . . . . -DRU chir_02 C7 N2 C6 C8 negativ . . . . . -DRU chir_03 C8 C7 C9 N13 positiv . . . . . -DRU chir_04 N13 RU C8 C12 negativ . . . . . -DRU chir_05 N26 RU C27 C31 positiv . . . . . -DRU chir_06 C31 N26 C30 C32 negativ . . . . . -DRU chir_07 C32 C31 C33 N37 negativ . . . . . -DRU chir_08 N37 RU C32 C36 positiv . . . . . -DRU chir_09 ND1 RU CG CE1 negativ . . . . . -DRU chir_10 RU ND1 N26 N13 cross4 N2 N37 . . . +DRU const_85 C4 C3 N2 C7 0.000 0.0 1 +DRU const_53 C6 C7 N2 C3 0.000 0.0 1 +DRU const_17 C11 C12 N13 C8 0.000 0.0 1 +DRU const_19 C28 C27 N26 C31 0.000 0.0 1 +DRU const_87 C30 C31 N26 C27 0.000 0.0 1 +DRU const_21 N26 C27 C28 C29 0.000 0.0 1 +DRU const_24 H9 C27 C28 H10 0.000 0.0 1 +DRU const_25 C27 C28 C29 C30 0.000 0.0 1 +DRU const_28 H10 C28 C29 H11 0.000 0.0 1 +DRU const_29 C28 C29 C30 C31 0.000 0.0 1 +DRU const_32 H11 C29 C30 H12 0.000 0.0 1 +DRU const_33 C29 C30 C31 N26 0.000 0.0 1 +DRU const_36 H12 C30 C31 C32 0.000 0.0 1 +DRU sp2_sp2_89 C30 C31 C32 C33 180.000 5.0 2 +DRU sp2_sp2_92 N26 C31 C32 N37 180.000 5.0 2 +DRU const_93 N37 C32 C33 C34 0.000 0.0 1 +DRU const_96 C31 C32 C33 H13 0.000 0.0 1 +DRU const_37 C33 C32 N37 C36 0.000 0.0 1 +DRU const_49 C32 C33 C34 C35 0.000 0.0 1 +DRU const_52 H13 C33 C34 H14 0.000 0.0 1 +DRU const_67 N2 C3 C4 C5 0.000 0.0 1 +DRU const_70 H1 C3 C4 H2 0.000 0.0 1 +DRU const_45 C33 C34 C35 C36 0.000 0.0 1 +DRU const_48 H14 C34 C35 H15 0.000 0.0 1 +DRU const_41 C34 C35 C36 N37 0.000 0.0 1 +DRU const_44 H15 C35 C36 H16 0.000 0.0 1 +DRU const_39 C35 C36 N37 C32 0.000 0.0 1 +DRU const_97 NE2 CD2 CG ND1 0.000 0.0 1 +DRU const_100 H18 CD2 CG H17 0.000 0.0 1 +DRU const_71 CD2 CG ND1 CE1 0.000 0.0 1 +DRU const_77 CG CD2 NE2 CE1 0.000 0.0 1 +DRU const_73 NE2 CE1 ND1 CG 0.000 0.0 1 +DRU const_75 ND1 CE1 NE2 CD2 0.000 0.0 1 +DRU const_63 C3 C4 C5 C6 0.000 0.0 1 +DRU const_66 H2 C4 C5 H3 0.000 0.0 1 +DRU const_59 C4 C5 C6 C7 0.000 0.0 1 +DRU const_62 H3 C5 C6 H4 0.000 0.0 1 +DRU const_55 C5 C6 C7 N2 0.000 0.0 1 +DRU const_58 H4 C6 C7 C8 0.000 0.0 1 +DRU sp2_sp2_79 C6 C7 C8 C9 180.000 5.0 2 +DRU sp2_sp2_82 N2 C7 C8 N13 180.000 5.0 2 +DRU const_83 C9 C8 N13 C12 0.000 0.0 1 +DRU const_sp2_sp2_1 N13 C8 C9 C10 0.000 0.0 1 +DRU const_sp2_sp2_4 C7 C8 C9 H5 0.000 0.0 1 +DRU const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +DRU const_sp2_sp2_8 H6 C10 C9 H5 0.000 0.0 1 +DRU const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 +DRU const_12 H6 C10 C11 H7 0.000 0.0 1 +DRU const_13 C10 C11 C12 N13 0.000 0.0 1 +DRU const_16 H7 C11 C12 H8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DRU plan-1 C5 0.020 -DRU plan-1 C4 0.020 -DRU plan-1 C6 0.020 -DRU plan-1 H51 0.020 -DRU plan-1 H61 0.020 -DRU plan-2 C6 0.020 -DRU plan-2 C5 0.020 -DRU plan-2 C7 0.020 -DRU plan-2 H61 0.020 -DRU plan-2 H51 0.020 -DRU plan-3 NE2 0.020 -DRU plan-3 CD2 0.020 -DRU plan-3 CE1 0.020 -DRU plan-3 HE21 0.020 +DRU plan-1 C3 0.020 +DRU plan-1 C4 0.020 +DRU plan-1 C5 0.020 +DRU plan-1 C6 0.020 +DRU plan-1 C7 0.020 +DRU plan-1 C8 0.020 +DRU plan-1 H1 0.020 +DRU plan-1 H2 0.020 +DRU plan-1 H3 0.020 +DRU plan-1 H4 0.020 +DRU plan-1 N2 0.020 +DRU plan-2 C10 0.020 +DRU plan-2 C11 0.020 +DRU plan-2 C12 0.020 +DRU plan-2 C7 0.020 +DRU plan-2 C8 0.020 +DRU plan-2 C9 0.020 +DRU plan-2 H5 0.020 +DRU plan-2 H6 0.020 +DRU plan-2 H7 0.020 +DRU plan-2 H8 0.020 +DRU plan-2 N13 0.020 +DRU plan-3 C27 0.020 +DRU plan-3 C28 0.020 +DRU plan-3 C29 0.020 +DRU plan-3 C30 0.020 +DRU plan-3 C31 0.020 +DRU plan-3 C32 0.020 +DRU plan-3 H10 0.020 +DRU plan-3 H11 0.020 +DRU plan-3 H12 0.020 +DRU plan-3 H9 0.020 +DRU plan-3 N26 0.020 +DRU plan-4 C31 0.020 +DRU plan-4 C32 0.020 +DRU plan-4 C33 0.020 +DRU plan-4 C34 0.020 +DRU plan-4 C35 0.020 +DRU plan-4 C36 0.020 +DRU plan-4 H13 0.020 +DRU plan-4 H14 0.020 +DRU plan-4 H15 0.020 +DRU plan-4 H16 0.020 +DRU plan-4 N37 0.020 +DRU plan-5 CD2 0.020 +DRU plan-5 CE1 0.020 +DRU plan-5 CG 0.020 +DRU plan-5 H17 0.020 +DRU plan-5 H18 0.020 +DRU plan-5 H19 0.020 +DRU plan-5 ND1 0.020 +DRU plan-5 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DRU ring-1 N2 YES +DRU ring-1 C3 YES +DRU ring-1 C4 YES +DRU ring-1 C5 YES +DRU ring-1 C6 YES +DRU ring-1 C7 YES +DRU ring-2 C8 YES +DRU ring-2 C9 YES +DRU ring-2 C10 YES +DRU ring-2 C11 YES +DRU ring-2 C12 YES +DRU ring-2 N13 YES +DRU ring-3 N26 YES +DRU ring-3 C27 YES +DRU ring-3 C28 YES +DRU ring-3 C29 YES +DRU ring-3 C30 YES +DRU ring-3 C31 YES +DRU ring-4 C32 YES +DRU ring-4 C33 YES +DRU ring-4 C34 YES +DRU ring-4 C35 YES +DRU ring-4 C36 YES +DRU ring-4 N37 YES +DRU ring-5 CG YES +DRU ring-5 CD2 YES +DRU ring-5 ND1 YES +DRU ring-5 CE1 YES +DRU ring-5 NE2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DRU acedrg 289 "dictionary generator" +DRU acedrg_database 12 "data source" +DRU rdkit 2019.09.1 "Chemoinformatics tool" +DRU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DRU servalcat 0.4.62 'optimization tool' diff --git a/d/DTZ.cif b/d/DTZ.cif index 0326bd0e53..ce9c9ce0fe 100644 --- a/d/DTZ.cif +++ b/d/DTZ.cif @@ -7,23 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DTZ DTZ 'zinc(II)hydrogensulfide ' NON-POLYMER 5 3 . +DTZ DTZ zinc(II)hydrogensulfide NON-POLYMER 4 2 . data_comp_DTZ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DTZ S2 S SH1 0.000 0.000 0.000 0.000 -DTZ H2 H H 0.000 0.402 1.246 0.000 -DTZ ZN ZN ZN 0.000 -2.099 0.042 0.000 -DTZ S1 S SH1 0.000 -4.198 0.084 0.000 -DTZ H1 H H 0.000 -4.550 1.345 0.000 +DTZ ZN ZN ZN ZN 2.00 26.201 62.155 -24.831 +DTZ S1 S1 S S1 -1 25.075 63.988 -23.909 +DTZ S2 S2 S S1 -1 25.159 61.398 -26.784 +DTZ H1 H1 H HSH1 0 23.866 63.811 -23.997 +DTZ H2 H2 H HSH1 0 23.943 61.452 -26.645 loop_ _chem_comp_tree.comp_id @@ -32,24 +34,34 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type DTZ S2 n/a ZN START -DTZ H2 S2 . . -DTZ ZN S2 S1 . -DTZ S1 ZN H1 . -DTZ H1 S1 . END +DTZ H2 S2 . . +DTZ ZN S2 S1 . +DTZ S1 ZN H1 . +DTZ H1 S1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DTZ S1 S(H) +DTZ S2 S(H) +DTZ H1 H(S) +DTZ H2 H(S) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DTZ S1 ZN single 2.475 0.020 2.475 0.020 -DTZ ZN S2 single 2.475 0.020 2.475 0.020 -DTZ H1 S1 single 1.338 0.010 1.171 0.208 -DTZ H2 S2 single 1.338 0.010 1.171 0.208 +DTZ S1 ZN SING n 2.34 0.04 2.34 0.04 +DTZ ZN S2 SING n 2.34 0.04 2.34 0.04 +DTZ S1 H1 SINGLE n 1.338 0.0100 1.225 0.0200 +DTZ S2 H2 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,29 +70,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DTZ H2 S2 ZN 109.500 3.000 -DTZ S2 ZN S1 180.000 3.000 -DTZ ZN S1 H1 109.500 3.000 +DTZ ZN S1 H1 109.47 5.0 +DTZ ZN S2 H2 109.47 5.0 +DTZ S2 ZN S1 111.609 8.623 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -DTZ var_1 H2 S2 ZN S1 180.000 20.000 1 -DTZ var_2 H1 S1 ZN S2 180.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DTZ acedrg 289 "dictionary generator" +DTZ acedrg_database 12 "data source" +DTZ rdkit 2019.09.1 "Chemoinformatics tool" +DTZ servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DTZ chir_01 ZN S2 S1 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DTZ servalcat 0.4.62 'optimization tool' diff --git a/d/DVG.cif b/d/DVG.cif new file mode 100644 index 0000000000..41d3d3bbbe --- /dev/null +++ b/d/DVG.cif @@ -0,0 +1,198 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +DVG DVG "Divanadate Glycerol ester" NON-POLYMER 21 11 . + +data_comp_DVG + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DVG V02 V02 V V 6.00 9.258 -2.177 9.814 +DVG V06 V06 V V 5.00 8.480 -2.174 7.506 +DVG O3 O3 O OC -1 9.735 -3.854 10.646 +DVG C3 C3 C CH2 0 8.700 -4.772 10.326 +DVG C2 C2 C CH1 0 8.231 -4.523 8.914 +DVG O2 O2 O OC -1 8.034 -3.136 8.756 +DVG C1 C1 C CH2 0 6.945 -5.240 8.518 +DVG O1 O1 O OH1 0 5.793 -4.787 9.217 +DVG O01 O01 O O -1 8.342 -1.443 10.915 +DVG O03 O03 O O -1 11.046 -1.558 10.194 +DVG O07 O07 O O -1 6.915 -1.969 7.140 +DVG O08 O08 O O -1 9.389 -3.051 6.486 +DVG O09 O09 O O -2 9.236 -1.004 8.347 +DVG H32 H32 H H 0 7.967 -4.626 10.960 +DVG H31 H31 H H 0 9.056 -5.679 10.407 +DVG H2 H2 H H 0 8.938 -4.815 8.309 +DVG H12 H12 H H 0 7.065 -6.198 8.673 +DVG H11 H11 H H 0 6.821 -5.092 7.561 +DVG HO1 HO1 H H 0 5.121 -5.225 8.948 +DVG H011 H011 H H 0 7.506 -1.554 10.716 +DVG H1 H1 H H 0 11.007 -0.839 10.676 +DVG H3 H3 H H 0 6.545 -1.455 7.730 +DVG H4 H4 H H 0 8.876 -3.543 5.991 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DVG O3 O(CCHH) +DVG C3 C(CCHO)(H)2(O) +DVG C2 C(CHHO)2(H)(O) +DVG O2 O(CCCH) +DVG C1 C(CCHO)(OH)(H)2 +DVG O1 O(CCHH)(H) +DVG O01 O(H) +DVG O03 O(H) +DVG O07 O(H) +DVG O08 O(H) +DVG O09 O +DVG H32 H(CCHO) +DVG H31 H(CCHO) +DVG H2 H(CCCO) +DVG H12 H(CCHO) +DVG H11 H(CCHO) +DVG HO1 H(OC) +DVG H011 H(O) +DVG H1 H(O) +DVG H3 H(O) +DVG H4 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DVG O3 V02 SING n 1.93 0.06 1.93 0.06 +DVG O2 V02 SING n 1.93 0.06 1.93 0.06 +DVG O2 V06 SING n 1.62 0.02 1.62 0.02 +DVG O01 V02 SING n 1.61 0.03 1.61 0.03 +DVG V02 O03 SING n 1.93 0.06 1.93 0.06 +DVG V02 O09 SING n 1.93 0.06 1.93 0.06 +DVG V06 O07 SING n 1.62 0.02 1.62 0.02 +DVG V06 O08 SING n 1.62 0.02 1.62 0.02 +DVG V06 O09 SING n 1.62 0.02 1.62 0.02 +DVG O3 C3 SINGLE n 1.421 0.0200 1.421 0.0200 +DVG C3 C2 SINGLE n 1.503 0.0200 1.503 0.0200 +DVG C2 O2 SINGLE n 1.404 0.0200 1.404 0.0200 +DVG C2 C1 SINGLE n 1.517 0.0200 1.517 0.0200 +DVG C1 O1 SINGLE n 1.421 0.0108 1.421 0.0108 +DVG C3 H32 SINGLE n 1.092 0.0100 0.978 0.0200 +DVG C3 H31 SINGLE n 1.092 0.0100 0.978 0.0200 +DVG C2 H2 SINGLE n 1.092 0.0100 0.977 0.0200 +DVG C1 H12 SINGLE n 1.092 0.0100 0.976 0.0180 +DVG C1 H11 SINGLE n 1.092 0.0100 0.976 0.0180 +DVG O1 HO1 SINGLE n 0.972 0.0180 0.846 0.0200 +DVG O01 H011 SINGLE n 0.972 0.0180 0.866 0.0200 +DVG O03 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +DVG O07 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +DVG O08 H4 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +DVG V02 O3 C3 109.47 5.0 +DVG V02 O2 C2 109.47 5.0 +DVG V02 O01 H011 109.47 5.0 +DVG V02 O03 H1 109.47 5.0 +DVG V06 O2 C2 109.47 5.0 +DVG V06 O07 H3 109.47 5.0 +DVG V06 O08 H4 109.47 5.0 +DVG O3 C3 C2 108.583 3.00 +DVG O3 C3 H32 106.052 3.00 +DVG O3 C3 H31 106.052 3.00 +DVG C2 C3 H32 109.541 1.50 +DVG C2 C3 H31 109.541 1.50 +DVG H32 C3 H31 108.532 3.00 +DVG C3 C2 O2 111.086 3.00 +DVG C3 C2 C1 113.048 3.00 +DVG C3 C2 H2 108.779 1.50 +DVG O2 C2 C1 110.075 3.00 +DVG O2 C2 H2 110.435 3.00 +DVG C1 C2 H2 108.877 1.50 +DVG C2 C1 O1 111.290 3.00 +DVG C2 C1 H12 106.103 3.00 +DVG C2 C1 H11 106.103 3.00 +DVG O1 C1 H12 109.147 1.50 +DVG O1 C1 H11 109.147 1.50 +DVG H12 C1 H11 108.342 2.03 +DVG C1 O1 HO1 108.800 3.00 +DVG O2 V02 O09 86.689 2.948 +DVG O2 V02 O3 86.689 2.948 +DVG O2 V02 O01 103.806 3.108 +DVG O2 V02 O03 152.131 5.655 +DVG O09 V02 O3 152.131 5.655 +DVG O09 V02 O01 103.806 3.108 +DVG O09 V02 O03 86.689 2.948 +DVG O3 V02 O01 103.806 3.108 +DVG O3 V02 O03 86.689 2.948 +DVG O01 V02 O03 103.806 3.108 +DVG O2 V06 O07 90.0 5.0 +DVG O2 V06 O08 90.0 5.0 +DVG O2 V06 O09 90.0 5.0 +DVG O07 V06 O08 120.001 5.0 +DVG O07 V06 O09 119.999 5.0 +DVG O08 V06 O09 120.001 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +DVG sp3_sp3_1 O2 C2 C3 O3 180.000 10.0 3 +DVG sp3_sp3_10 O1 C1 C2 C3 180.000 10.0 3 +DVG sp3_sp3_19 C2 C1 O1 HO1 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +DVG chir_1 C2 O2 C1 C3 positive + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DVG acedrg 289 "dictionary generator" +DVG acedrg_database 12 "data source" +DVG rdkit 2019.09.1 "Chemoinformatics tool" +DVG servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DVG servalcat 0.4.62 'optimization tool' diff --git a/d/DVT.cif b/d/DVT.cif index ea25cb217e..6d0d7bcf32 100644 --- a/d/DVT.cif +++ b/d/DVT.cif @@ -7,194 +7,313 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DVT DVT 'DECAVANADATE ' NON-POLYMER 38 38 . +DVT DVT dvt NON-POLYMER 1 1 '.' data_comp_DVT +_chem_comp.id DVT +_chem_comp.name DECAVANADATE +_chem_comp.type NON-POLYMER +_chem_comp.formula "O28 V10" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -6 +_chem_comp.pdbx_initial_date 2005-09-01 +_chem_comp.pdbx_modified_date 2018-07-10 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 957.398 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code DVT +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 2D1G +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -DVT O10 O O -1.000 0.000 0.000 0.000 -DVT V3 V V -1.000 -0.001 -1.561 -0.427 -DVT O18 O O2 0.000 -1.571 -2.050 0.376 -DVT O2 O O 4.000 -0.072 -3.650 -1.161 -DVT O3 O O2 0.000 1.501 -2.184 0.403 -DVT V1 V V -1.000 1.553 -4.105 0.455 -DVT O5 O O -1.000 2.710 -4.451 1.497 -DVT O15 O O2 0.000 -0.063 -4.282 1.417 -DVT O17 O O 1.000 -1.276 -1.461 -2.035 -DVT V8 V V -1.000 -1.613 -3.303 -2.504 -DVT O20 O O2 0.000 -2.697 -2.963 -3.776 -DVT O24 O O 1.000 -1.307 -5.148 -3.009 -DVT V9 V V -1.000 -0.077 -5.822 -1.567 -DVT O26 O O -1.000 -0.088 -7.388 -1.909 -DVT O4 O O2 0.000 1.456 -5.715 -0.571 -DVT O27 O O2 0.000 -1.602 -5.623 -0.519 -DVT O23 O O2 0.000 -2.714 -3.596 -1.257 -DVT V10 V V -1.000 -1.618 -3.977 0.455 -DVT O28 O O -1.000 -2.825 -4.245 1.483 -DVT O9 O O 1.000 1.211 -1.498 -2.029 -DVT V2 V V -1.000 1.510 -3.356 -2.503 -DVT O1 O O2 0.000 2.608 -3.661 -1.219 -DVT O16 O O2 0.000 -0.040 -3.013 -3.840 -DVT O8 O O 1.000 1.216 -5.190 -2.971 -DVT V4 V V -1.000 -0.020 -0.811 -3.478 -DVT O19 O O2 0.000 -1.529 -0.929 -4.527 -DVT O12 O O -1.000 -0.003 0.783 -3.112 -DVT O7 O O 4.000 2.600 -3.059 -3.750 -DVT V6 V V -1.000 -1.633 -2.599 -5.478 -DVT O22 O O -1.000 -2.796 -2.344 -6.549 -DVT O21 O O2 0.000 -1.537 -4.508 -5.411 -DVT V7 V V -1.000 -0.029 -5.106 -4.592 -DVT O25 O O -1.000 0.010 -6.667 -4.973 -DVT O13 O O2 0.000 1.521 -1.010 -4.463 -DVT V5 V V -1.000 1.498 -2.636 -5.456 -DVT O11 O O2 0.000 1.453 -4.531 -5.466 -DVT O6 O O2 0.000 -0.039 -2.360 -6.429 -DVT O14 O O -1.000 2.698 -2.303 -6.494 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -DVT O10 n/a V3 START -DVT V3 O10 O9 . -DVT O18 V3 . . -DVT O2 V3 . . -DVT O3 V3 V1 . -DVT V1 O3 O15 . -DVT O5 V1 . . -DVT O15 V1 . . -DVT O17 V3 V8 . -DVT V8 O17 O23 . -DVT O20 V8 . . -DVT O24 V8 V9 . -DVT V9 O24 O27 . -DVT O26 V9 . . -DVT O4 V9 . . -DVT O27 V9 . . -DVT O23 V8 V10 . -DVT V10 O23 O28 . -DVT O28 V10 . . -DVT O9 V3 V4 . -DVT V2 O9 O8 . -DVT O1 V2 . . -DVT O16 V2 . . -DVT O8 V2 . . -DVT V4 O9 O13 . -DVT O19 V4 . . -DVT O12 V4 . . -DVT O7 V4 V7 . -DVT V6 O7 O21 . -DVT O22 V6 . . -DVT O21 V6 . . -DVT V7 O7 O25 . -DVT O25 V7 . . -DVT O13 V4 V5 . -DVT V5 O13 O14 . -DVT O11 V5 . . -DVT O6 V5 . . -DVT O14 V5 . END -DVT V10 O18 . ADD -DVT V10 O15 . ADD -DVT V10 O27 . ADD -DVT V10 O2 . ADD -DVT V1 O2 . ADD -DVT V1 O4 . ADD -DVT V1 O1 . ADD -DVT V9 O2 . ADD -DVT V9 O8 . ADD -DVT O2 V8 . ADD -DVT O2 V2 . ADD -DVT O8 V7 . ADD -DVT O24 V7 . ADD -DVT V7 O11 . ADD -DVT V7 O21 . ADD -DVT V6 O19 . ADD -DVT V6 O6 . ADD -DVT V6 O20 . ADD -DVT V8 O7 . ADD -DVT O16 V5 . ADD -DVT V5 O7 . ADD -DVT O7 V2 . ADD -DVT O17 V4 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +DVT O28 O28 O O 0 1 N N N N N N 19.032 93.588 16.264 O28 DVT 1 +DVT V10 V10 V V 0 1 N N N N N N 19.640 94.824 15.435 V10 DVT 2 +DVT O18 O18 O O 0 1 N N N N N N 18.170 95.299 14.279 O18 DVT 3 +DVT O15 O15 O O 0 1 N N N N N N 19.600 96.272 16.592 O15 DVT 4 +DVT V1 V1 V V 0 1 N N N N N N 20.314 97.887 15.921 V1 DVT 5 +DVT O5 O5 O O 0 1 N N N N N N 20.188 98.937 17.115 O5 DVT 6 +DVT O27 O27 O O 0 1 N N N N N N 21.514 94.472 15.585 O27 DVT 7 +DVT V9 V9 V V 0 1 N N N N N N 22.559 95.915 15.047 V9 DVT 8 +DVT O2 O2 O O -1 1 N N N N N N 20.605 96.404 14.139 O2 DVT 9 +DVT O4 O4 O O 0 1 N N N N N N 22.170 97.433 15.994 O4 DVT 10 +DVT O8 O8 O O -1 1 N N N N N N 23.115 97.316 13.716 O8 DVT 11 +DVT O26 O26 O O 0 1 N N N N N N 23.996 95.555 15.661 O26 DVT 12 +DVT O24 O24 O O -1 1 N N N N N N 22.647 94.866 13.332 O24 DVT 13 +DVT V7 V7 V V 0 1 N N N N N N 23.771 96.121 12.191 V7 DVT 14 +DVT O11 O11 O O 0 1 N N N N N N 24.095 97.694 11.347 O11 DVT 15 +DVT O25 O25 O O 0 1 N N N N N N 25.235 95.811 12.776 O25 DVT 16 +DVT O21 O21 O O 0 1 N N N N N N 23.504 94.785 10.989 O21 DVT 17 +DVT V6 V6 V V 0 1 N N N N N N 22.016 95.117 9.834 V6 DVT 18 +DVT O19 O19 O O 0 1 N N N N N N 20.158 95.590 9.667 O19 DVT 19 +DVT O22 O22 O O 0 1 N N N N N N 22.230 94.040 8.668 O22 DVT 20 +DVT O6 O6 O O 0 1 N N N N N N 22.671 96.724 9.134 O6 DVT 21 +DVT V8 V8 V V 0 1 N N N N N N 20.837 94.979 12.651 V8 DVT 22 +DVT O20 O20 O O 0 1 N N N N N N 21.116 93.998 11.284 O20 DVT 23 +DVT O23 O23 O O 0 1 N N N N N N 20.141 93.841 13.686 O23 DVT 24 +DVT O16 O16 O O -1 1 N N N N N N 21.674 96.577 11.607 O16 DVT 25 +DVT V5 V5 V V 0 1 N N N N N N 22.599 98.161 10.281 V5 DVT 26 +DVT O14 O14 O O 0 1 N N N N N N 23.159 99.405 9.406 O14 DVT 27 +DVT O7 O7 O O 0 1 N N N N N N 22.135 99.141 12.050 O7 DVT 28 +DVT V2 V2 V V 0 1 N N N N N N 21.444 98.012 13.089 V2 DVT 29 +DVT O1 O1 O O 0 1 N N N N N N 21.133 99.014 14.448 O1 DVT 30 +DVT O17 O17 O O -1 1 N N N N N N 19.167 95.718 12.025 O17 DVT 31 +DVT V4 V4 V V 0 1 N N N N N N 19.724 97.088 10.648 V4 DVT 32 +DVT O13 O13 O O 0 1 N N N N N N 20.736 98.546 10.163 O13 DVT 33 +DVT O12 O12 O O 0 1 N N N N N N 18.253 97.460 10.039 O12 DVT 34 +DVT O9 O9 O O -1 1 N N N N N N 19.643 98.134 12.376 O9 DVT 35 +DVT V3 V3 V V 0 1 N N N N N N 18.537 96.939 13.553 V3 DVT 36 +DVT O3 O3 O O 0 1 N N N N N N 18.816 98.264 14.777 O3 DVT 37 +DVT O10 O10 O O 0 1 N N N N N N 17.053 97.288 13.010 O10 DVT 38 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DVT O28 V10 single 1.910 0.020 1.910 0.020 -DVT V10 O18 single 2.004 0.020 2.004 0.020 -DVT V10 O15 single 2.004 0.020 2.004 0.020 -DVT V10 O27 single 2.004 0.020 2.004 0.020 -DVT V10 O2 single 1.910 0.020 1.910 0.020 -DVT V10 O23 single 2.004 0.020 2.004 0.020 -DVT O18 V3 single 2.004 0.020 2.004 0.020 -DVT O15 V1 single 2.004 0.020 2.004 0.020 -DVT O5 V1 single 1.910 0.020 1.910 0.020 -DVT V1 O2 single 1.910 0.020 1.910 0.020 -DVT V1 O4 single 2.004 0.020 2.004 0.020 -DVT V1 O1 single 2.004 0.020 2.004 0.020 -DVT V1 O3 single 2.004 0.020 2.004 0.020 -DVT O27 V9 single 2.004 0.020 2.004 0.020 -DVT V9 O2 single 1.910 0.020 1.910 0.020 -DVT O4 V9 single 2.004 0.020 2.004 0.020 -DVT V9 O8 single 1.910 0.020 1.910 0.020 -DVT O26 V9 single 1.910 0.020 1.910 0.020 -DVT V9 O24 single 1.910 0.020 1.910 0.020 -DVT O2 V8 single 1.910 0.020 1.910 0.020 -DVT O2 V2 single 1.910 0.020 1.910 0.020 -DVT O2 V3 single 1.910 0.020 1.910 0.020 -DVT O8 V7 single 1.910 0.020 1.910 0.020 -DVT O8 V2 single 1.910 0.020 1.910 0.020 -DVT O24 V7 single 1.910 0.020 1.910 0.020 -DVT O24 V8 single 1.910 0.020 1.910 0.020 -DVT V7 O11 single 2.004 0.020 2.004 0.020 -DVT O25 V7 single 1.910 0.020 1.910 0.020 -DVT V7 O21 single 2.004 0.020 2.004 0.020 -DVT V7 O7 single 1.910 0.020 1.910 0.020 -DVT O11 V5 single 2.004 0.020 2.004 0.020 -DVT O21 V6 single 2.004 0.020 2.004 0.020 -DVT V6 O19 single 2.004 0.020 2.004 0.020 -DVT O22 V6 single 1.910 0.020 1.910 0.020 -DVT V6 O6 single 2.004 0.020 2.004 0.020 -DVT V6 O20 single 2.004 0.020 2.004 0.020 -DVT V6 O7 single 1.910 0.020 1.910 0.020 -DVT O19 V4 single 2.004 0.020 2.004 0.020 -DVT O6 V5 single 2.004 0.020 2.004 0.020 -DVT O20 V8 single 2.004 0.020 2.004 0.020 -DVT O23 V8 single 2.004 0.020 2.004 0.020 -DVT V8 O7 single 1.910 0.020 1.910 0.020 -DVT V8 O17 single 1.910 0.020 1.910 0.020 -DVT O16 V5 single 2.004 0.020 2.004 0.020 -DVT O16 V2 single 2.004 0.020 2.004 0.020 -DVT O14 V5 single 1.910 0.020 1.910 0.020 -DVT V5 O7 single 1.910 0.020 1.910 0.020 -DVT V5 O13 single 2.004 0.020 2.004 0.020 -DVT O7 V2 single 1.910 0.020 1.910 0.020 -DVT O7 V4 single 1.910 0.020 1.910 0.020 -DVT O1 V2 single 2.004 0.020 2.004 0.020 -DVT V2 O9 single 1.910 0.020 1.910 0.020 -DVT O17 V4 single 1.910 0.020 1.910 0.020 -DVT O17 V3 single 1.910 0.020 1.910 0.020 -DVT O13 V4 single 2.004 0.020 2.004 0.020 -DVT O12 V4 single 1.910 0.020 1.910 0.020 -DVT V4 O9 single 1.910 0.020 1.910 0.020 -DVT O9 V3 single 1.910 0.020 1.910 0.020 -DVT O3 V3 single 2.004 0.020 2.004 0.020 -DVT V3 O10 single 1.910 0.020 1.910 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +DVT O28 V10 DOUB N N 1 1.94 0.15 1.94 0.15 +DVT V10 O18 SING N N 2 1.94 0.15 1.94 0.15 +DVT V10 O15 SING N N 3 1.62 0.03 1.62 0.03 +DVT V10 O27 SING N N 4 1.94 0.15 1.94 0.15 +DVT V10 O2 SING N N 5 1.62 0.03 1.62 0.03 +DVT V10 O23 SING N N 6 1.62 0.03 1.62 0.03 +DVT O18 V3 SING N N 7 1.62 0.03 1.62 0.03 +DVT O15 V1 SING N N 8 1.62 0.03 1.62 0.03 +DVT V1 O5 DOUB N N 9 1.62 0.03 1.62 0.03 +DVT V1 O2 SING N N 10 1.62 0.03 1.62 0.03 +DVT V1 O4 SING N N 11 1.94 0.15 1.94 0.15 +DVT V1 O1 SING N N 12 1.94 0.15 1.94 0.15 +DVT V1 O3 SING N N 13 1.94 0.15 1.94 0.15 +DVT O27 V9 SING N N 14 1.62 0.03 1.62 0.03 +DVT V9 O2 SING N N 15 1.94 0.15 1.94 0.15 +DVT V9 O4 SING N N 16 1.62 0.03 1.62 0.03 +DVT V9 O8 SING N N 17 1.62 0.03 1.62 0.03 +DVT V9 O26 DOUB N N 18 1.62 0.03 1.62 0.03 +DVT V9 O24 SING N N 19 1.94 0.15 1.94 0.15 +DVT O2 V8 SING N N 20 1.62 0.03 1.62 0.03 +DVT O2 V2 SING N N 21 1.62 0.03 1.62 0.03 +DVT O2 V3 SING N N 22 1.62 0.03 1.62 0.03 +DVT O8 V7 SING N N 23 1.94 0.15 1.94 0.15 +DVT O8 V2 SING N N 24 1.62 0.03 1.62 0.03 +DVT O24 V7 SING N N 25 1.62 0.03 1.62 0.03 +DVT O24 V8 SING N N 26 1.62 0.03 1.62 0.03 +DVT V7 O11 SING N N 27 1.62 0.03 1.62 0.03 +DVT V7 O25 DOUB N N 28 1.62 0.03 1.62 0.03 +DVT V7 O21 SING N N 29 1.62 0.03 1.62 0.03 +DVT V7 O16 SING N N 30 1.62 0.03 1.62 0.03 +DVT O11 V5 SING N N 31 1.62 0.03 1.62 0.03 +DVT O21 V6 SING N N 32 1.62 0.03 1.62 0.03 +DVT V6 O19 SING N N 33 1.94 0.15 1.94 0.15 +DVT V6 O22 DOUB N N 34 1.62 0.03 1.62 0.03 +DVT V6 O6 SING N N 35 1.94 0.15 1.94 0.15 +DVT V6 O20 SING N N 36 1.94 0.15 1.94 0.15 +DVT V6 O16 SING N N 37 1.62 0.03 1.62 0.03 +DVT O19 V4 SING N N 38 1.94 0.15 1.94 0.15 +DVT O6 V5 SING N N 39 1.62 0.03 1.62 0.03 +DVT V8 O20 SING N N 40 1.94 0.15 1.94 0.15 +DVT V8 O23 SING N N 41 1.62 0.03 1.62 0.03 +DVT V8 O16 SING N N 42 1.62 0.03 1.62 0.03 +DVT V8 O17 SING N N 43 1.94 0.15 1.94 0.15 +DVT O7 V5 SING N N 44 1.62 0.03 1.62 0.03 +DVT O7 V2 SING N N 45 1.62 0.03 1.62 0.03 +DVT V5 O14 DOUB N N 46 1.62 0.03 1.62 0.03 +DVT V5 O16 SING N N 47 1.62 0.03 1.62 0.03 +DVT V5 O13 SING N N 48 1.94 0.15 1.94 0.15 +DVT O16 V2 SING N N 49 1.62 0.03 1.62 0.03 +DVT O16 V4 SING N N 50 1.62 0.03 1.62 0.03 +DVT V2 O1 SING N N 51 1.62 0.03 1.62 0.03 +DVT V2 O9 SING N N 52 1.62 0.03 1.62 0.03 +DVT O17 V4 SING N N 53 1.94 0.15 1.94 0.15 +DVT O17 V3 SING N N 54 1.94 0.15 1.94 0.15 +DVT V4 O13 SING N N 55 1.62 0.03 1.62 0.03 +DVT V4 O12 DOUB N N 56 1.94 0.15 1.94 0.15 +DVT V4 O9 SING N N 57 1.62 0.03 1.62 0.03 +DVT O9 V3 SING N N 58 1.62 0.03 1.62 0.03 +DVT V3 O3 SING N N 59 1.62 0.03 1.62 0.03 +DVT V3 O10 DOUB N N 60 1.94 0.15 1.94 0.15 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +DVT InChI InChI 1.03 InChI=1S/28O.10V/q;;;;;;;;;;;;;;8*-1;4*+1;2*+4;10*-1 +DVT InChIKey InChI 1.03 WOYKCMUEHQAMTC-UHFFFAOYSA-N +DVT SMILES_CANONICAL CACTVS 3.385 "[O-][V-]1234O[V-]567([O-])O[V-]89([O-])(O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15%16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19%20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(O5)[O+]%19[V-]%23(O%17)([O+4]6)([O+]8%12)[O]379%22[V-]%10%21(O4)(O%15)[O+4]%13%16%18%20%23" +DVT SMILES CACTVS 3.385 "[O-][V-]1234O[V-]567([O-])O[V-]89([O-])(O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15%16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19%20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(O5)[O+]%19[V-]%23(O%17)([O+4]6)([O+]8%12)[O]379%22[V-]%10%21(O4)(O%15)[O+4]%13%16%18%20%23" +DVT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O-][V-]1234O[V-]567(O1891[V-]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11%12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]953([O+4]6)O[V-]%13(O%11)(O2)(O[V-]%142(O%12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-])[O-])[O-])[O-])[O-])[O-]" +DVT SMILES "OpenEye OEToolkits" 1.7.6 "[O-][V-]1234O[V-]567(O1891[V-]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11%12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]953([O+4]6)O[V-]%13(O%11)(O2)(O[V-]%142(O%12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-])[O-])[O-])[O-])[O-])[O-]" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +DVT 'Create component' 2005-09-01 RCSB +DVT 'Other modification' 2018-07-11 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +DVT O28 O 4.740 1.757 1 +DVT V10 V 5.510 1.770 2 +DVT O18 O 6.764 1.046 3 +DVT O15 O 4.473 0.513 4 +DVT V1 V 4.473 -1.055 5 +DVT O5 O 1.391 -4.950 6 +DVT O27 O 4.255 1.046 7 +DVT V9 V 4.255 -0.402 8 +DVT O2 O 5.510 -0.857 9 +DVT O4 O 3.000 -1.127 10 +DVT O8 O 11.456 0.069 11 +DVT O26 O 7.130 -5.335 12 +DVT O24 O 5.710 5.118 13 +DVT V7 V 12.206 1.368 14 +DVT O11 O 12.956 2.668 15 +DVT O25 O 13.505 0.619 16 +DVT O21 O 12.956 2.668 17 +DVT V6 V 11.657 3.417 18 +DVT O19 O 10.357 4.167 19 +DVT O22 O 11.268 4.866 20 +DVT O6 O 13.128 3.711 21 +DVT V8 V 7.009 4.368 22 +DVT O20 O 8.261 5.195 23 +DVT O23 O 5.561 3.980 24 +DVT O16 O 10.907 2.118 25 +DVT V5 V 11.657 3.417 26 +DVT O14 O 12.968 4.145 27 +DVT O7 O 11.606 1.208 28 +DVT V2 V 10.157 0.819 29 +DVT O1 O 9.407 -0.480 30 +DVT O17 O 8.308 3.618 31 +DVT V4 V 9.608 2.868 32 +DVT O13 O 10.357 4.167 33 +DVT O12 O 9.219 4.317 34 +DVT O9 O 8.858 1.569 35 +DVT V3 V 6.764 -0.402 36 +DVT O3 O 5.831 -1.770 37 +DVT O10 O 6.850 2.472 38 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +DVT O28 V10 DOUBLE NONE 1 +DVT V10 O18 SINGLE NONE 2 +DVT V10 O15 SINGLE NONE 3 +DVT V10 O27 SINGLE NONE 4 +DVT V10 O2 SINGLE NONE 5 +DVT V10 O23 SINGLE NONE 6 +DVT O18 V3 SINGLE NONE 7 +DVT O15 V1 SINGLE NONE 8 +DVT V1 O5 DOUBLE NONE 9 +DVT V1 O2 SINGLE NONE 10 +DVT V1 O4 SINGLE NONE 11 +DVT V1 O1 SINGLE NONE 12 +DVT V1 O3 SINGLE NONE 13 +DVT O27 V9 SINGLE NONE 14 +DVT V9 O2 SINGLE NONE 15 +DVT V9 O4 SINGLE NONE 16 +DVT V9 O8 SINGLE NONE 17 +DVT V9 O26 DOUBLE NONE 18 +DVT V9 O24 SINGLE NONE 19 +DVT O2 V8 SINGLE NONE 20 +DVT O2 V2 SINGLE NONE 21 +DVT O2 V3 SINGLE NONE 22 +DVT O8 V7 SINGLE NONE 23 +DVT O8 V2 SINGLE NONE 24 +DVT O24 V7 SINGLE NONE 25 +DVT O24 V8 SINGLE NONE 26 +DVT V7 O11 SINGLE NONE 27 +DVT V7 O25 DOUBLE NONE 28 +DVT V7 O21 SINGLE NONE 29 +DVT V7 O16 SINGLE NONE 30 +DVT O11 V5 SINGLE NONE 31 +DVT O21 V6 SINGLE NONE 32 +DVT V6 O19 SINGLE NONE 33 +DVT V6 O22 DOUBLE NONE 34 +DVT V6 O6 SINGLE NONE 35 +DVT V6 O20 SINGLE NONE 36 +DVT V6 O16 SINGLE NONE 37 +DVT O19 V4 SINGLE NONE 38 +DVT O6 V5 SINGLE NONE 39 +DVT V8 O20 SINGLE NONE 40 +DVT V8 O23 SINGLE NONE 41 +DVT V8 O16 SINGLE NONE 42 +DVT V8 O17 SINGLE NONE 43 +DVT O7 V5 SINGLE NONE 44 +DVT O7 V2 SINGLE NONE 45 +DVT V5 O14 DOUBLE NONE 46 +DVT V5 O16 SINGLE NONE 47 +DVT V5 O13 SINGLE NONE 48 +DVT O16 V2 SINGLE NONE 49 +DVT O16 V4 SINGLE NONE 50 +DVT V2 O1 SINGLE NONE 51 +DVT V2 O9 SINGLE NONE 52 +DVT O17 V4 SINGLE NONE 53 +DVT O17 V3 SINGLE NONE 54 +DVT V4 O13 SINGLE NONE 55 +DVT V4 O12 DOUBLE NONE 56 +DVT V4 O9 SINGLE NONE 57 +DVT O9 V3 SINGLE NONE 58 +DVT V3 O3 SINGLE NONE 59 +DVT V3 O10 DOUBLE NONE 60 + +_pdbe_chem_comp_rdkit_properties.comp_id DVT + +_pdbe_chem_comp_external_mappings.comp_id DVT +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id DVT loop_ _chem_comp_angle.comp_id @@ -203,299 +322,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DVT O10 V3 O18 90.000 3.000 -DVT O10 V3 O2 180.000 3.000 -DVT O10 V3 O17 90.000 3.000 -DVT O10 V3 O3 90.000 3.000 -DVT O10 V3 O9 90.000 3.000 -DVT O18 V3 O2 90.000 3.000 -DVT O18 V3 O17 72.000 3.000 -DVT O2 V3 O17 90.000 3.000 -DVT O18 V3 O3 144.000 3.000 -DVT O2 V3 O3 90.000 3.000 -DVT O17 V3 O3 144.000 3.000 -DVT O18 V3 O9 144.000 3.000 -DVT O2 V3 O9 90.000 3.000 -DVT O17 V3 O9 72.000 3.000 -DVT O3 V3 O9 72.000 3.000 -DVT V3 O18 V10 120.000 3.000 -DVT V3 O2 V10 120.000 3.000 -DVT V3 O2 V1 120.000 3.000 -DVT V3 O2 V9 120.000 3.000 -DVT V3 O2 V8 120.000 3.000 -DVT V3 O2 V2 120.000 3.000 -DVT V10 O2 V1 120.000 3.000 -DVT V10 O2 V9 120.000 3.000 -DVT V1 O2 V9 120.000 3.000 -DVT V10 O2 V8 120.000 3.000 -DVT V1 O2 V8 120.000 3.000 -DVT V9 O2 V8 120.000 3.000 -DVT V10 O2 V2 120.000 3.000 -DVT V1 O2 V2 120.000 3.000 -DVT V9 O2 V2 120.000 3.000 -DVT V8 O2 V2 120.000 3.000 -DVT V3 O17 V8 120.000 3.000 -DVT V3 O17 V4 120.000 3.000 -DVT V8 O17 V4 120.000 3.000 -DVT O17 V8 O20 95.842 3.000 -DVT O17 V8 O24 160.837 3.000 -DVT O17 V8 O23 95.750 3.000 -DVT O17 V8 O2 82.693 3.000 -DVT O17 V8 O7 81.306 3.000 -DVT O20 V8 O24 60.000 3.000 -DVT O20 V8 O23 99.851 3.000 -DVT O24 V8 O23 97.490 3.000 -DVT O2 V8 O7 60.000 3.000 -DVT O20 V8 O2 180.000 3.000 -DVT O24 V8 O2 120.000 3.000 -DVT O23 V8 O2 88.692 3.000 -DVT O20 V8 O7 120.000 3.000 -DVT O24 V8 O7 60.000 3.000 -DVT O23 V8 O7 147.427 3.000 -DVT V8 O20 V6 120.000 3.000 -DVT V8 O24 V9 120.000 3.000 -DVT V8 O24 V7 120.000 3.000 -DVT V9 O24 V7 120.000 3.000 -DVT O24 V9 O26 90.000 3.000 -DVT O24 V9 O4 144.000 3.000 -DVT O24 V9 O27 72.000 3.000 -DVT O24 V9 O2 90.000 3.000 -DVT O24 V9 O8 72.000 3.000 -DVT O26 V9 O4 90.000 3.000 -DVT O26 V9 O27 90.000 3.000 -DVT O4 V9 O27 144.000 3.000 -DVT O2 V9 O8 90.000 3.000 -DVT O26 V9 O2 180.000 3.000 -DVT O4 V9 O2 90.000 3.000 -DVT O27 V9 O2 90.000 3.000 -DVT O26 V9 O8 90.000 3.000 -DVT O4 V9 O8 72.000 3.000 -DVT O27 V9 O8 144.000 3.000 -DVT V9 O4 V1 120.000 3.000 -DVT V9 O27 V10 120.000 3.000 -DVT V8 O23 V10 120.000 3.000 -DVT O23 V10 O28 90.000 3.000 -DVT O23 V10 O18 72.000 3.000 -DVT O23 V10 O15 144.000 3.000 -DVT O23 V10 O27 72.000 3.000 -DVT O23 V10 O2 90.000 3.000 -DVT O18 V10 O15 144.000 3.000 -DVT O18 V10 O27 144.000 3.000 -DVT O15 V10 O27 72.000 3.000 -DVT O18 V10 O2 90.000 3.000 -DVT O15 V10 O2 90.000 3.000 -DVT O27 V10 O2 90.000 3.000 -DVT O28 V10 O18 90.000 3.000 -DVT O28 V10 O15 90.000 3.000 -DVT O28 V10 O27 90.000 3.000 -DVT O28 V10 O2 180.000 3.000 -DVT V3 O3 V1 120.000 3.000 -DVT O3 V1 O5 90.000 3.000 -DVT O3 V1 O15 144.000 3.000 -DVT O3 V1 O2 90.000 3.000 -DVT O3 V1 O4 144.000 3.000 -DVT O3 V1 O1 72.000 3.000 -DVT O5 V1 O15 90.000 3.000 -DVT O2 V1 O4 90.000 3.000 -DVT O2 V1 O1 90.000 3.000 -DVT O4 V1 O1 72.000 3.000 -DVT O5 V1 O2 180.000 3.000 -DVT O15 V1 O2 90.000 3.000 -DVT O5 V1 O4 90.000 3.000 -DVT O15 V1 O4 72.000 3.000 -DVT O5 V1 O1 90.000 3.000 -DVT O15 V1 O1 144.000 3.000 -DVT V1 O15 V10 120.000 3.000 -DVT V3 O9 V2 120.000 3.000 -DVT V3 O9 V4 120.000 3.000 -DVT V2 O9 V4 120.000 3.000 -DVT O9 V2 O1 90.000 3.000 -DVT O9 V2 O16 90.000 3.000 -DVT O9 V2 O8 180.000 3.000 -DVT O9 V2 O2 90.000 3.000 -DVT O9 V2 O7 90.000 3.000 -DVT O1 V2 O16 180.000 3.000 -DVT O1 V2 O8 90.000 3.000 -DVT O16 V2 O8 90.000 3.000 -DVT O2 V2 O7 180.000 3.000 -DVT O1 V2 O2 90.000 3.000 -DVT O16 V2 O2 90.000 3.000 -DVT O8 V2 O2 90.000 3.000 -DVT O1 V2 O7 90.000 3.000 -DVT O16 V2 O7 90.000 3.000 -DVT O8 V2 O7 90.000 3.000 -DVT V2 O1 V1 120.000 3.000 -DVT V2 O16 V5 120.000 3.000 -DVT V2 O8 V9 120.000 3.000 -DVT V2 O8 V7 120.000 3.000 -DVT V9 O8 V7 120.000 3.000 -DVT O9 V4 O19 152.282 3.000 -DVT O9 V4 O12 99.475 3.000 -DVT O9 V4 O7 51.326 3.000 -DVT O9 V4 O13 80.638 3.000 -DVT O9 V4 O17 75.952 3.000 -DVT O19 V4 O12 101.455 3.000 -DVT O19 V4 O7 122.245 3.000 -DVT O12 V4 O7 129.962 3.000 -DVT O19 V4 O13 111.986 3.000 -DVT O12 V4 O13 102.497 3.000 -DVT O7 V4 O13 41.756 3.000 -DVT O19 V4 O17 82.908 3.000 -DVT O12 V4 O17 99.212 3.000 -DVT O7 V4 O17 108.539 3.000 -DVT O13 V4 O17 150.286 3.000 -DVT V4 O19 V6 120.000 3.000 -DVT V4 O7 V6 120.000 3.000 -DVT V4 O7 V7 120.000 3.000 -DVT V4 O7 V8 120.000 3.000 -DVT V4 O7 V5 120.000 3.000 -DVT V4 O7 V2 120.000 3.000 -DVT V6 O7 V7 120.000 3.000 -DVT V8 O7 V5 120.000 3.000 -DVT V8 O7 V2 120.000 3.000 -DVT V5 O7 V2 120.000 3.000 -DVT V6 O7 V8 120.000 3.000 -DVT V7 O7 V8 120.000 3.000 -DVT V6 O7 V5 120.000 3.000 -DVT V7 O7 V5 120.000 3.000 -DVT V6 O7 V2 120.000 3.000 -DVT V7 O7 V2 120.000 3.000 -DVT O7 V6 O22 159.459 3.000 -DVT O7 V6 O21 80.831 3.000 -DVT O7 V6 O19 81.467 3.000 -DVT O7 V6 O6 54.501 3.000 -DVT O7 V6 O20 98.565 3.000 -DVT O22 V6 O21 102.647 3.000 -DVT O19 V6 O6 95.417 3.000 -DVT O19 V6 O20 76.741 3.000 -DVT O6 V6 O20 153.008 3.000 -DVT O22 V6 O19 103.361 3.000 -DVT O21 V6 O19 147.793 3.000 -DVT O22 V6 O6 104.974 3.000 -DVT O21 V6 O6 95.892 3.000 -DVT O22 V6 O20 101.974 3.000 -DVT O21 V6 O20 79.564 3.000 -DVT V6 O21 V7 120.000 3.000 -DVT O7 V7 O25 128.176 3.000 -DVT O7 V7 O8 50.558 3.000 -DVT O7 V7 O24 107.576 3.000 -DVT O7 V7 O11 45.910 3.000 -DVT O7 V7 O21 123.294 3.000 -DVT O8 V7 O24 76.415 3.000 -DVT O8 V7 O11 84.121 3.000 -DVT O24 V7 O11 153.413 3.000 -DVT O8 V7 O21 151.128 3.000 -DVT O24 V7 O21 80.576 3.000 -DVT O11 V7 O21 110.856 3.000 -DVT O25 V7 O8 97.671 3.000 -DVT O25 V7 O24 100.379 3.000 -DVT O25 V7 O11 100.017 3.000 -DVT O25 V7 O21 103.468 3.000 -DVT V4 O13 V5 120.000 3.000 -DVT O13 V5 O11 144.000 3.000 -DVT O13 V5 O6 72.000 3.000 -DVT O13 V5 O14 90.000 3.000 -DVT O13 V5 O16 90.000 3.000 -DVT O13 V5 O7 72.000 3.000 -DVT O11 V5 O6 144.000 3.000 -DVT O11 V5 O14 90.000 3.000 -DVT O6 V5 O14 90.000 3.000 -DVT O16 V5 O7 90.000 3.000 -DVT O11 V5 O16 90.000 3.000 -DVT O6 V5 O16 90.000 3.000 -DVT O14 V5 O16 180.000 3.000 -DVT O11 V5 O7 72.000 3.000 -DVT O6 V5 O7 144.000 3.000 -DVT O14 V5 O7 90.000 3.000 -DVT V5 O11 V7 120.000 3.000 -DVT V5 O6 V6 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -DVT var_1 V10 O18 V3 O2 0.000 20.000 1 -DVT var_2 V8 O2 V3 O17 0.000 20.000 1 -DVT var_3 V3 O2 V8 O7 0.000 20.000 1 -DVT var_4 V3 O2 V2 O9 0.000 20.000 1 -DVT var_5 V8 O17 V3 O2 0.000 20.000 1 -DVT var_6 V3 O17 V4 O9 17.299 20.000 1 -DVT var_7 V3 O17 V8 O23 77.591 20.000 1 -DVT var_8 V4 O7 V8 O2 0.000 20.000 1 -DVT var_9 V6 O20 V8 O24 0.000 20.000 1 -DVT var_10 V9 O24 V8 O2 0.000 20.000 1 -DVT var_11 V8 O24 V7 O7 49.336 20.000 1 -DVT var_12 V8 O24 V9 O2 0.000 20.000 1 -DVT var_13 V8 O2 V9 O24 0.000 20.000 1 -DVT var_14 V2 O8 V9 O2 0.000 20.000 1 -DVT var_15 V1 O4 V9 O2 0.000 20.000 1 -DVT var_16 V10 O27 V9 O2 0.000 20.000 1 -DVT var_17 O17 V8 O23 V10 -81.088 20.000 1 -DVT var_18 V8 O23 V10 O2 0.000 20.000 1 -DVT var_19 V3 O18 V10 O2 0.000 20.000 1 -DVT var_20 V1 O15 V10 O2 0.000 20.000 1 -DVT var_21 V9 O27 V10 O2 0.000 20.000 1 -DVT var_22 V8 O2 V10 O23 0.000 20.000 1 -DVT var_23 V1 O3 V3 O10 0.000 20.000 1 -DVT var_24 V3 O3 V1 O5 0.000 20.000 1 -DVT var_25 V9 O2 V1 O4 0.000 20.000 1 -DVT var_26 V9 O4 V1 O2 0.000 20.000 1 -DVT var_27 V2 O1 V1 O2 0.000 20.000 1 -DVT var_28 V10 O15 V1 O2 0.000 20.000 1 -DVT var_29 V2 O9 V3 O2 0.000 20.000 1 -DVT var_30 V4 O9 V2 O16 0.000 20.000 1 -DVT var_31 V1 O1 V2 O2 0.000 20.000 1 -DVT var_32 V5 O16 V2 O9 0.000 20.000 1 -DVT var_33 V2 O16 V5 O7 0.000 20.000 1 -DVT var_34 V9 O8 V2 O2 0.000 20.000 1 -DVT var_35 V2 O8 V7 O7 37.918 20.000 1 -DVT var_36 V3 O9 V4 O13 -179.362 20.000 1 -DVT var_37 O9 V4 O19 V6 -55.168 20.000 1 -DVT var_38 O9 V4 O7 V7 115.460 20.000 1 -DVT var_39 V4 O7 V2 O9 0.000 20.000 1 -DVT var_40 V4 O7 V6 O21 -147.425 20.000 1 -DVT var_41 O7 V6 O19 V4 -7.708 20.000 1 -DVT var_42 O7 V6 O6 V5 0.683 20.000 1 -DVT var_43 O7 V6 O20 V8 -1.239 20.000 1 -DVT var_44 O7 V6 O21 V7 6.260 20.000 1 -DVT var_45 V4 O7 V7 O25 -179.197 20.000 1 -DVT var_46 O7 V7 O11 V5 -55.587 20.000 1 -DVT var_47 O7 V7 O21 V6 -9.913 20.000 1 -DVT var_48 O9 V4 O13 V5 99.353 20.000 1 -DVT var_49 V4 O13 V5 O6 0.000 20.000 1 -DVT var_50 V4 O7 V5 O16 0.000 20.000 1 -DVT var_51 V7 O11 V5 O7 0.000 20.000 1 -DVT var_52 V6 O6 V5 O13 0.000 20.000 1 +DVT O15 V1 O5 89.646 7.986 +DVT O15 V1 O4 89.646 7.986 +DVT O15 V1 O2 89.646 7.986 +DVT O15 V1 O1 167.611 8.927 +DVT O15 V1 O3 89.646 7.986 +DVT O5 V1 O4 89.646 7.986 +DVT O5 V1 O2 168.529 10.065 +DVT O5 V1 O1 89.646 7.986 +DVT O5 V1 O3 89.646 7.986 +DVT O4 V1 O2 89.646 7.986 +DVT O4 V1 O1 89.646 7.986 +DVT O4 V1 O3 168.529 10.065 +DVT O2 V1 O1 89.646 7.986 +DVT O2 V1 O3 89.646 7.986 +DVT O1 V1 O3 89.646 7.986 +DVT O28 V10 O18 89.646 7.986 +DVT O28 V10 O15 89.646 7.986 +DVT O28 V10 O27 89.646 7.986 +DVT O28 V10 O2 167.611 8.927 +DVT O28 V10 O23 89.646 7.986 +DVT O18 V10 O15 89.646 7.986 +DVT O18 V10 O27 168.529 10.065 +DVT O18 V10 O2 89.646 7.986 +DVT O18 V10 O23 89.646 7.986 +DVT O15 V10 O27 89.646 7.986 +DVT O15 V10 O2 89.646 7.986 +DVT O15 V10 O23 168.529 10.065 +DVT O27 V10 O2 89.646 7.986 +DVT O27 V10 O23 89.646 7.986 +DVT O2 V10 O23 89.646 7.986 +DVT O2 V2 O8 89.646 7.986 +DVT O2 V2 O7 167.611 8.927 +DVT O2 V2 O1 89.646 7.986 +DVT O2 V2 O9 89.646 7.986 +DVT O2 V2 O16 89.646 7.986 +DVT O8 V2 O7 89.646 7.986 +DVT O8 V2 O1 89.646 7.986 +DVT O8 V2 O9 168.529 10.065 +DVT O8 V2 O16 89.646 7.986 +DVT O7 V2 O1 89.646 7.986 +DVT O7 V2 O9 89.646 7.986 +DVT O7 V2 O16 89.646 7.986 +DVT O1 V2 O9 89.646 7.986 +DVT O1 V2 O16 168.529 10.065 +DVT O9 V2 O16 89.646 7.986 +DVT O10 V3 O18 89.646 7.986 +DVT O10 V3 O2 167.611 8.927 +DVT O10 V3 O9 89.646 7.986 +DVT O10 V3 O3 89.646 7.986 +DVT O10 V3 O17 89.646 7.986 +DVT O18 V3 O2 89.646 7.986 +DVT O18 V3 O9 168.529 10.065 +DVT O18 V3 O3 89.646 7.986 +DVT O18 V3 O17 89.646 7.986 +DVT O2 V3 O9 89.646 7.986 +DVT O2 V3 O3 89.646 7.986 +DVT O2 V3 O17 89.646 7.986 +DVT O9 V3 O3 89.646 7.986 +DVT O9 V3 O17 89.646 7.986 +DVT O3 V3 O17 168.529 10.065 +DVT O9 V4 O12 89.646 7.986 +DVT O9 V4 O19 167.611 8.927 +DVT O9 V4 O16 89.646 7.986 +DVT O9 V4 O17 89.646 7.986 +DVT O9 V4 O13 89.646 7.986 +DVT O12 V4 O19 89.646 7.986 +DVT O12 V4 O16 168.529 10.065 +DVT O12 V4 O17 89.646 7.986 +DVT O12 V4 O13 89.646 7.986 +DVT O19 V4 O16 89.646 7.986 +DVT O19 V4 O17 89.646 7.986 +DVT O19 V4 O13 89.646 7.986 +DVT O16 V4 O17 89.646 7.986 +DVT O16 V4 O13 89.646 7.986 +DVT O17 V4 O13 168.529 10.065 +DVT O7 V5 O11 89.646 7.986 +DVT O7 V5 O6 167.611 8.927 +DVT O7 V5 O16 89.646 7.986 +DVT O7 V5 O13 89.646 7.986 +DVT O7 V5 O14 89.646 7.986 +DVT O11 V5 O6 89.646 7.986 +DVT O11 V5 O16 89.646 7.986 +DVT O11 V5 O13 168.529 10.065 +DVT O11 V5 O14 89.646 7.986 +DVT O6 V5 O16 89.646 7.986 +DVT O6 V5 O13 89.646 7.986 +DVT O6 V5 O14 89.646 7.986 +DVT O16 V5 O13 89.646 7.986 +DVT O16 V5 O14 168.529 10.065 +DVT O13 V5 O14 89.646 7.986 +DVT O21 V6 O19 167.611 8.927 +DVT O21 V6 O22 89.646 7.986 +DVT O21 V6 O6 89.646 7.986 +DVT O21 V6 O20 89.646 7.986 +DVT O21 V6 O16 89.646 7.986 +DVT O19 V6 O22 89.646 7.986 +DVT O19 V6 O6 89.646 7.986 +DVT O19 V6 O20 89.646 7.986 +DVT O19 V6 O16 89.646 7.986 +DVT O22 V6 O6 89.646 7.986 +DVT O22 V6 O20 89.646 7.986 +DVT O22 V6 O16 168.529 10.065 +DVT O6 V6 O20 168.529 10.065 +DVT O6 V6 O16 89.646 7.986 +DVT O20 V6 O16 89.646 7.986 +DVT O8 V7 O24 89.646 7.986 +DVT O8 V7 O11 89.646 7.986 +DVT O8 V7 O21 167.611 8.927 +DVT O8 V7 O16 89.646 7.986 +DVT O8 V7 O25 89.646 7.986 +DVT O24 V7 O11 168.529 10.065 +DVT O24 V7 O21 89.646 7.986 +DVT O24 V7 O16 89.646 7.986 +DVT O24 V7 O25 89.646 7.986 +DVT O11 V7 O21 89.646 7.986 +DVT O11 V7 O16 89.646 7.986 +DVT O11 V7 O25 89.646 7.986 +DVT O21 V7 O16 89.646 7.986 +DVT O21 V7 O25 89.646 7.986 +DVT O16 V7 O25 168.529 10.065 +DVT O2 V8 O23 89.646 7.986 +DVT O2 V8 O24 89.646 7.986 +DVT O2 V8 O20 167.611 8.927 +DVT O2 V8 O16 89.646 7.986 +DVT O2 V8 O17 89.646 7.986 +DVT O23 V8 O24 89.646 7.986 +DVT O23 V8 O20 89.646 7.986 +DVT O23 V8 O16 168.529 10.065 +DVT O23 V8 O17 89.646 7.986 +DVT O24 V8 O20 89.646 7.986 +DVT O24 V8 O16 89.646 7.986 +DVT O24 V8 O17 168.529 10.065 +DVT O20 V8 O16 89.646 7.986 +DVT O20 V8 O17 89.646 7.986 +DVT O16 V8 O17 89.646 7.986 +DVT O27 V9 O4 89.646 7.986 +DVT O27 V9 O2 89.646 7.986 +DVT O27 V9 O8 167.611 8.927 +DVT O27 V9 O26 89.646 7.986 +DVT O27 V9 O24 89.646 7.986 +DVT O4 V9 O2 89.646 7.986 +DVT O4 V9 O8 89.646 7.986 +DVT O4 V9 O26 89.646 7.986 +DVT O4 V9 O24 168.529 10.065 +DVT O2 V9 O8 89.646 7.986 +DVT O2 V9 O26 168.529 10.065 +DVT O2 V9 O24 89.646 7.986 +DVT O8 V9 O26 89.646 7.986 +DVT O8 V9 O24 89.646 7.986 +DVT O26 V9 O24 89.646 7.986 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -DVT chir_01 O2 V10 V1 V9 negativ . . . . . -DVT chir_02 O8 V9 V7 V2 negativ . . . . . -DVT chir_03 O24 V9 V7 V8 positiv . . . . . -DVT chir_04 O7 V7 V6 V8 negativ . . . . . -DVT chir_05 O17 V8 V4 V3 positiv . . . . . -DVT chir_06 O9 V2 V4 V3 negativ . . . . . -DVT chir_07 V10 O28 O2 O23 cross5 O27 O15 . O18 . -DVT chir_08 V1 O5 O2 O4 cross5 O1 O3 . O15 . -DVT chir_09 V9 O26 O2 O24 cross5 O8 O4 . O27 . -DVT chir_10 V8 . . O2 cross6 O7 O24 O20 . . -DVT chir_11 V5 O14 O16 O13 cross5 O7 O11 . O6 . -DVT chir_12 V2 O9 O8 O16 cross4 O2 O1 O7 . . -DVT chir_13 V3 O10 O2 O17 cross5 O18 . O3 O9 . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DVT servalcat 0.4.62 'optimization tool' diff --git a/d/DVW.cif b/d/DVW.cif new file mode 100644 index 0000000000..72f2d03a60 --- /dev/null +++ b/d/DVW.cif @@ -0,0 +1,677 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +DVW DVW "five-coordinate platinum(II) compound" NON-POLYMER 70 39 . + +data_comp_DVW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DVW PT PT PT PT 2.00 19.741 -8.708 69.616 +DVW C11 C11 C CH2 -1 18.747 -10.276 68.955 +DVW C12 C12 C CH2 -1 17.764 -9.312 69.266 +DVW C7 C7 C CR16 0 21.187 -10.627 72.112 +DVW C6A C6A C CR66 0 20.691 -9.361 71.804 +DVW C6 C6 C CR16 0 19.854 -8.522 72.514 +DVW C5 C5 C CR16 0 19.574 -7.257 71.908 +DVW C4A C4A C CR66 0 20.384 -6.663 70.621 +DVW C4 C4 C CR16 0 19.994 -5.643 69.748 +DVW C3 C3 C CR16 0 19.086 -4.992 70.426 +DVW C2 C2 C CR6 0 18.805 -5.879 71.455 +DVW N1 N1 N NRD6 0 19.454 -7.158 71.417 +DVW C1A C1A C CR66 0 20.310 -7.569 70.371 +DVW C10 C10 C CR66 0 21.064 -8.751 70.654 +DVW N10 N10 N NRD6 0 21.783 -9.346 69.706 +DVW C9 C9 C CR6 0 22.318 -10.535 69.995 +DVW C8 C8 C CR16 0 22.048 -11.197 71.225 +DVW C2A C2A C CH3 0 17.765 -5.412 72.513 +DVW C9A C9A C CH3 0 23.218 -11.152 68.964 +DVW CA CA C CR15 0 19.451 -7.767 63.001 +DVW CB CB C CR5 0 20.164 -8.425 63.971 +DVW CM1 CM1 C CH3 0 22.728 -7.314 65.352 +DVW N12 N12 N NR5 0 21.476 -7.705 65.991 +DVW C52 C52 C CR5 0 20.334 -8.191 65.391 +DVW C42 C42 C CR15 0 19.433 -8.407 66.414 +DVW N3 N3 N NRD5 0 20.003 -8.079 67.631 +DVW C22 C22 C CR15 0 21.216 -7.658 67.306 +DVW N2 N2 N NRD5 0 20.819 -9.468 63.400 +DVW N4 N4 N NRD5 0 20.561 -9.515 62.114 +DVW N5 N5 N NR5 0 19.712 -8.466 61.826 +DVW C1 C1 C CH1 0 19.291 -8.341 60.407 +DVW C13 C13 C CH1 0 18.804 -6.948 59.973 +DVW C14 C14 C CH1 0 18.271 -6.975 58.535 +DVW C15 C15 C CH1 0 17.289 -8.127 58.270 +DVW C16 C16 C CH1 0 17.828 -9.474 58.809 +DVW O1 O1 O O2 0 18.264 -9.348 60.186 +DVW O3 O3 O OH1 0 19.896 -6.029 60.058 +DVW O2 O2 O OH1 0 17.674 -5.703 58.276 +DVW O4 O4 O OH1 0 16.004 -7.825 58.812 +DVW O5 O5 O OH1 0 16.864 -10.490 58.770 +DVW H1 H1 H H 0 18.672 -11.025 69.526 +DVW H2 H2 H H 0 18.720 -10.519 68.043 +DVW H3 H3 H H 0 17.631 -8.589 68.673 +DVW H4 H4 H H 0 17.570 -9.140 70.175 +DVW H5 H5 H H 0 21.029 -11.017 72.960 +DVW H6 H6 H H 0 19.503 -8.771 73.361 +DVW H7 H7 H H 0 19.061 -6.719 72.471 +DVW H8 H8 H H 0 20.477 -5.323 69.002 +DVW H9 H9 H H 0 18.774 -4.111 70.309 +DVW H10 H10 H H 0 22.438 -12.036 71.405 +DVW H11 H11 H H 0 17.167 -6.139 72.774 +DVW H12 H12 H H 0 17.200 -4.721 72.132 +DVW H13 H13 H H 0 18.210 -5.022 73.288 +DVW H14 H14 H H 0 23.898 -11.691 69.397 +DVW H15 H15 H H 0 23.651 -10.457 68.446 +DVW H16 H16 H H 0 22.697 -11.714 68.369 +DVW H17 H17 H H 0 18.903 -7.004 63.082 +DVW H20 H20 H H 0 23.183 -6.655 65.904 +DVW H21 H21 H H 0 22.545 -6.927 64.479 +DVW H22 H22 H H 0 23.297 -8.095 65.248 +DVW H23 H23 H H 0 18.561 -8.749 66.304 +DVW H24 H24 H H 0 21.858 -7.344 67.925 +DVW H18 H18 H H 0 20.103 -8.585 59.848 +DVW H19 H19 H H 0 18.081 -6.651 60.580 +DVW H25 H25 H H 0 19.048 -7.082 57.925 +DVW H26 H26 H H 0 17.195 -8.232 57.295 +DVW H27 H27 H H 0 18.591 -9.765 58.243 +DVW H28 H28 H H 0 20.131 -5.930 60.862 +DVW H29 H29 H H 0 17.457 -5.625 57.465 +DVW H30 H30 H H 0 15.432 -8.405 58.592 +DVW H31 H31 H H 0 16.638 -10.665 57.976 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DVW C11 C(CHH)(H)2 +DVW C12 C(CHH)(H)2 +DVW C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +DVW C6A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +DVW C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DVW C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DVW C4A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +DVW C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +DVW C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +DVW C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +DVW N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +DVW C1A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +DVW C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +DVW N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +DVW C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +DVW C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +DVW C2A C(C[6a]C[6a]N[6a])(H)3 +DVW C9A C(C[6a]C[6a]N[6a])(H)3 +DVW CA C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C[6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +DVW CB C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,2|C<4>} +DVW CM1 C(N[5a]C[5a]2)(H)3 +DVW N12 N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>} +DVW C52 C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]C){1|N<2>,1|N<3>,2|H<1>} +DVW C42 C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +DVW N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>} +DVW C22 C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>} +DVW N2 N[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +DVW N4 N[5a](N[5a]C[5a]C[6])(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +DVW N5 N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|O<2>,2|C<4>} +DVW C1 C[6](N[5a]C[5a]N[5a])(C[6]C[6]HO)(O[6]C[6])(H){1|C<3>,1|C<4>,1|N<2>,2|O<2>,3|H<1>} +DVW C13 C[6](C[6]N[5a]O[6]H)(C[6]C[6]HO)(OH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +DVW C14 C[6](C[6]C[6]HO)2(OH)(H){1|N<3>,2|H<1>,2|O<2>} +DVW C15 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +DVW C16 C[6](C[6]C[6]HO)(O[6]C[6])(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +DVW O1 O[6](C[6]N[5a]C[6]H)(C[6]C[6]HO){1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|O<2>} +DVW O3 O(C[6]C[6]2H)(H) +DVW O2 O(C[6]C[6]2H)(H) +DVW O4 O(C[6]C[6]2H)(H) +DVW O5 O(C[6]C[6]O[6]H)(H) +DVW H1 H(CCH) +DVW H2 H(CCH) +DVW H3 H(CCH) +DVW H4 H(CCH) +DVW H5 H(C[6a]C[6a,6a]C[6a]) +DVW H6 H(C[6a]C[6a,6a]C[6a]) +DVW H7 H(C[6a]C[6a,6a]C[6a]) +DVW H8 H(C[6a]C[6a,6a]C[6a]) +DVW H9 H(C[6a]C[6a]2) +DVW H10 H(C[6a]C[6a]2) +DVW H11 H(CC[6a]HH) +DVW H12 H(CC[6a]HH) +DVW H13 H(CC[6a]HH) +DVW H14 H(CC[6a]HH) +DVW H15 H(CC[6a]HH) +DVW H16 H(CC[6a]HH) +DVW H17 H(C[5a]C[5a]N[5a]) +DVW H20 H(CN[5a]HH) +DVW H21 H(CN[5a]HH) +DVW H22 H(CN[5a]HH) +DVW H23 H(C[5a]C[5a]N[5a]) +DVW H24 H(C[5a]N[5a]2) +DVW H18 H(C[6]N[5a]C[6]O[6]) +DVW H19 H(C[6]C[6]2O) +DVW H25 H(C[6]C[6]2O) +DVW H26 H(C[6]C[6]2O) +DVW H27 H(C[6]C[6]O[6]O) +DVW H28 H(OC[6]) +DVW H29 H(OC[6]) +DVW H30 H(OC[6]) +DVW H31 H(OC[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DVW C11 PT SING n 2.07 0.08 2.07 0.08 +DVW C12 PT SING n 2.07 0.08 2.07 0.08 +DVW PT N1 SING n 1.98 0.03 1.98 0.03 +DVW PT N10 SING n 1.98 0.03 1.98 0.03 +DVW PT N3 SING n 1.98 0.03 1.98 0.03 +DVW C11 C12 SINGLE n 1.383 0.0200 1.383 0.0200 +DVW C7 C6A DOUBLE y 1.403 0.0144 1.403 0.0144 +DVW C7 C8 SINGLE y 1.360 0.0100 1.360 0.0100 +DVW C6A C6 SINGLE y 1.430 0.0157 1.430 0.0157 +DVW C6A C10 SINGLE y 1.417 0.0164 1.417 0.0164 +DVW C6 C5 DOUBLE y 1.341 0.0158 1.341 0.0158 +DVW C5 C4A SINGLE y 1.430 0.0157 1.430 0.0157 +DVW C4A C4 SINGLE y 1.403 0.0144 1.403 0.0144 +DVW C4A C1A DOUBLE y 1.417 0.0164 1.417 0.0164 +DVW C4 C3 DOUBLE y 1.360 0.0100 1.360 0.0100 +DVW C3 C2 SINGLE y 1.413 0.0132 1.413 0.0132 +DVW C2 N1 DOUBLE y 1.331 0.0100 1.331 0.0100 +DVW C2 C2A SINGLE n 1.500 0.0135 1.500 0.0135 +DVW N1 C1A SINGLE y 1.361 0.0143 1.361 0.0143 +DVW C1A C10 SINGLE y 1.447 0.0120 1.447 0.0120 +DVW C10 N10 DOUBLE y 1.361 0.0143 1.361 0.0143 +DVW N10 C9 SINGLE y 1.331 0.0100 1.331 0.0100 +DVW C9 C8 DOUBLE y 1.413 0.0132 1.413 0.0132 +DVW C9 C9A SINGLE n 1.500 0.0135 1.500 0.0135 +DVW CA CB DOUBLE y 1.370 0.0100 1.370 0.0100 +DVW CB C52 SINGLE n 1.445 0.0179 1.445 0.0179 +DVW CM1 N12 SINGLE n 1.458 0.0129 1.458 0.0129 +DVW N12 C52 SINGLE y 1.382 0.0140 1.382 0.0140 +DVW N12 C22 SINGLE y 1.342 0.0104 1.342 0.0104 +DVW C52 C42 DOUBLE y 1.381 0.0200 1.381 0.0200 +DVW C42 N3 SINGLE y 1.370 0.0175 1.370 0.0175 +DVW N3 C22 DOUBLE y 1.320 0.0100 1.320 0.0100 +DVW CB N2 SINGLE y 1.342 0.0200 1.342 0.0200 +DVW N2 N4 DOUBLE y 1.311 0.0100 1.311 0.0100 +DVW N4 N5 SINGLE y 1.386 0.0157 1.386 0.0157 +DVW CA N5 SINGLE y 1.394 0.0184 1.394 0.0184 +DVW N5 C1 SINGLE n 1.480 0.0130 1.480 0.0130 +DVW C1 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +DVW C13 C14 SINGLE n 1.520 0.0139 1.520 0.0139 +DVW C14 C15 SINGLE n 1.520 0.0139 1.520 0.0139 +DVW C15 C16 SINGLE n 1.514 0.0200 1.514 0.0200 +DVW C16 O1 SINGLE n 1.431 0.0150 1.431 0.0150 +DVW C1 O1 SINGLE n 1.433 0.0163 1.433 0.0163 +DVW C13 O3 SINGLE n 1.427 0.0100 1.427 0.0100 +DVW C14 O2 SINGLE n 1.427 0.0105 1.427 0.0105 +DVW C15 O4 SINGLE n 1.424 0.0100 1.424 0.0100 +DVW C16 O5 SINGLE n 1.395 0.0200 1.395 0.0200 +DVW C11 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +DVW C11 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +DVW C12 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +DVW C12 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +DVW C7 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +DVW C6 H6 SINGLE n 1.085 0.0150 0.942 0.0181 +DVW C5 H7 SINGLE n 1.085 0.0150 0.942 0.0181 +DVW C4 H8 SINGLE n 1.085 0.0150 0.947 0.0200 +DVW C3 H9 SINGLE n 1.085 0.0150 0.943 0.0169 +DVW C8 H10 SINGLE n 1.085 0.0150 0.943 0.0169 +DVW C2A H11 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C2A H12 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C2A H13 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C9A H14 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C9A H15 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW C9A H16 SINGLE n 1.092 0.0100 0.969 0.0191 +DVW CA H17 SINGLE n 1.085 0.0150 0.943 0.0148 +DVW CM1 H20 SINGLE n 1.092 0.0100 0.972 0.0165 +DVW CM1 H21 SINGLE n 1.092 0.0100 0.972 0.0165 +DVW CM1 H22 SINGLE n 1.092 0.0100 0.972 0.0165 +DVW C42 H23 SINGLE n 1.085 0.0150 0.943 0.0200 +DVW C22 H24 SINGLE n 1.085 0.0150 0.946 0.0100 +DVW C1 H18 SINGLE n 1.092 0.0100 1.011 0.0200 +DVW C13 H19 SINGLE n 1.092 0.0100 0.990 0.0200 +DVW C14 H25 SINGLE n 1.092 0.0100 0.992 0.0200 +DVW C15 H26 SINGLE n 1.092 0.0100 0.985 0.0159 +DVW C16 H27 SINGLE n 1.092 0.0100 0.990 0.0200 +DVW O3 H28 SINGLE n 0.972 0.0180 0.840 0.0200 +DVW O2 H29 SINGLE n 0.972 0.0180 0.840 0.0200 +DVW O4 H30 SINGLE n 0.972 0.0180 0.840 0.0200 +DVW O5 H31 SINGLE n 0.972 0.0180 0.840 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +DVW PT C11 C12 109.47 5.0 +DVW PT C11 H1 109.47 5.0 +DVW PT C11 H2 109.47 5.0 +DVW PT C12 C11 109.47 5.0 +DVW PT C12 H3 109.47 5.0 +DVW PT C12 H4 109.47 5.0 +DVW C12 C11 H1 109.471 3.00 +DVW C12 C11 H2 109.471 3.00 +DVW H1 C11 H2 109.471 3.00 +DVW C11 C12 H3 109.471 3.00 +DVW C11 C12 H4 109.471 3.00 +DVW H3 C12 H4 109.471 3.00 +DVW C6A C7 C8 120.030 1.50 +DVW C6A C7 H5 119.844 1.50 +DVW C8 C7 H5 120.126 1.50 +DVW C7 C6A C6 122.995 1.50 +DVW C7 C6A C10 117.340 1.50 +DVW C6 C6A C10 119.665 1.50 +DVW C6A C6 C5 121.167 1.50 +DVW C6A C6 H6 119.198 1.50 +DVW C5 C6 H6 119.635 1.50 +DVW C6 C5 C4A 121.167 1.50 +DVW C6 C5 H7 119.635 1.50 +DVW C4A C5 H7 119.198 1.50 +DVW C5 C4A C4 122.995 1.50 +DVW C5 C4A C1A 119.665 1.50 +DVW C4 C4A C1A 117.340 1.50 +DVW C4A C4 C3 120.030 1.50 +DVW C4A C4 H8 119.844 1.50 +DVW C3 C4 H8 120.126 1.50 +DVW C4 C3 C2 119.769 1.50 +DVW C4 C3 H9 120.391 1.50 +DVW C2 C3 H9 119.839 1.50 +DVW C3 C2 N1 121.659 1.50 +DVW C3 C2 C2A 120.983 1.50 +DVW N1 C2 C2A 117.358 1.50 +DVW C2 N1 C1A 118.821 1.50 +DVW C4A C1A N1 122.380 1.50 +DVW C4A C1A C10 119.168 1.50 +DVW N1 C1A C10 118.453 1.50 +DVW C6A C10 C1A 119.168 1.50 +DVW C6A C10 N10 122.380 1.50 +DVW C1A C10 N10 118.453 1.50 +DVW C10 N10 C9 118.821 1.50 +DVW N10 C9 C8 121.659 1.50 +DVW N10 C9 C9A 117.358 1.50 +DVW C8 C9 C9A 120.983 1.50 +DVW C7 C8 C9 119.769 1.50 +DVW C7 C8 H10 120.391 1.50 +DVW C9 C8 H10 119.839 1.50 +DVW C2 C2A H11 109.746 1.51 +DVW C2 C2A H12 109.746 1.51 +DVW C2 C2A H13 109.746 1.51 +DVW H11 C2A H12 109.327 3.00 +DVW H11 C2A H13 109.327 3.00 +DVW H12 C2A H13 109.327 3.00 +DVW C9 C9A H14 109.746 1.51 +DVW C9 C9A H15 109.746 1.51 +DVW C9 C9A H16 109.746 1.51 +DVW H14 C9A H15 109.327 3.00 +DVW H14 C9A H16 109.327 3.00 +DVW H15 C9A H16 109.327 3.00 +DVW CB CA N5 107.686 3.00 +DVW CB CA H17 127.935 3.00 +DVW N5 CA H17 124.379 3.00 +DVW CA CB C52 131.103 3.00 +DVW CA CB N2 107.821 1.50 +DVW C52 CB N2 121.076 3.00 +DVW N12 CM1 H20 109.491 1.50 +DVW N12 CM1 H21 109.491 1.50 +DVW N12 CM1 H22 109.491 1.50 +DVW H20 CM1 H21 109.457 2.81 +DVW H20 CM1 H22 109.457 2.81 +DVW H21 CM1 H22 109.457 2.81 +DVW CM1 N12 C52 126.962 2.10 +DVW CM1 N12 C22 126.540 2.85 +DVW C52 N12 C22 106.498 1.50 +DVW CB C52 N12 126.300 3.00 +DVW CB C52 C42 126.437 3.00 +DVW N12 C52 C42 107.263 1.88 +DVW C52 C42 N3 109.496 3.00 +DVW C52 C42 H23 125.747 3.00 +DVW N3 C42 H23 124.757 3.00 +DVW C42 N3 C22 106.015 3.00 +DVW N12 C22 N3 110.727 3.00 +DVW N12 C22 H24 124.191 3.00 +DVW N3 C22 H24 125.083 2.31 +DVW CB N2 N4 108.440 1.50 +DVW N2 N4 N5 107.704 3.00 +DVW N4 N5 CA 108.349 2.38 +DVW N4 N5 C1 109.471 3.00 +DVW CA N5 C1 121.491 3.00 +DVW N5 C1 C13 112.597 3.00 +DVW N5 C1 O1 109.471 3.00 +DVW N5 C1 H18 107.383 1.50 +DVW C13 C1 O1 110.686 3.00 +DVW C13 C1 H18 108.999 1.50 +DVW O1 C1 H18 108.865 1.50 +DVW C1 C13 C14 109.705 2.03 +DVW C1 C13 O3 107.788 1.58 +DVW C1 C13 H19 109.303 1.50 +DVW C14 C13 O3 111.033 2.74 +DVW C14 C13 H19 109.326 1.50 +DVW O3 C13 H19 109.305 1.50 +DVW C13 C14 C15 110.727 2.39 +DVW C13 C14 O2 110.079 3.00 +DVW C13 C14 H25 108.184 1.50 +DVW C15 C14 O2 109.589 3.00 +DVW C15 C14 H25 108.640 1.50 +DVW O2 C14 H25 108.720 1.50 +DVW C14 C15 C16 110.670 3.00 +DVW C14 C15 O4 110.812 3.00 +DVW C14 C15 H26 108.744 1.66 +DVW C16 C15 O4 109.730 3.00 +DVW C16 C15 H26 107.978 3.00 +DVW O4 C15 H26 108.790 1.81 +DVW C15 C16 O1 110.160 2.23 +DVW C15 C16 O5 110.139 3.00 +DVW C15 C16 H27 109.328 2.96 +DVW O1 C16 O5 108.995 3.00 +DVW O1 C16 H27 109.364 2.25 +DVW O5 C16 H27 109.194 2.61 +DVW C16 O1 C1 111.775 1.50 +DVW C13 O3 H28 109.468 1.50 +DVW C14 O2 H29 109.046 3.00 +DVW C15 O4 H30 109.250 3.00 +DVW C16 O5 H31 108.946 3.00 +DVW C11 PT C12 90.0 5.0 +DVW C11 PT N1 180.0 5.0 +DVW C11 PT N10 90.0 5.0 +DVW C11 PT N3 90.0 5.0 +DVW C12 PT N1 90.0 5.0 +DVW C12 PT N10 180.0 5.0 +DVW C12 PT N3 90.0 5.0 +DVW N1 PT N10 90.0 5.0 +DVW N1 PT N3 90.0 5.0 +DVW N10 PT N3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +DVW nu0 C1 O1 C16 C15 0.000 10.0 3 +DVW nu1 O1 C16 C15 C14 0.000 10.0 3 +DVW nu2 C16 C15 C14 C13 0.000 10.0 3 +DVW nu3 C15 C14 C13 C1 0.000 10.0 3 +DVW nu4 C14 C13 C1 O1 0.000 10.0 3 +DVW nu5 C13 C1 O1 C16 0.000 10.0 3 +DVW const_sp2_sp2_1 C5 C6 C6A C10 0.000 0.0 1 +DVW const_sp2_sp2_2 C5 C6 C6A C7 180.000 0.0 1 +DVW const_sp2_sp2_3 H6 C6 C6A C10 180.000 0.0 1 +DVW const_sp2_sp2_4 H6 C6 C6A C7 0.000 0.0 1 +DVW const_sp2_sp2_5 C4A C5 C6 C6A 0.000 0.0 1 +DVW const_sp2_sp2_6 C4A C5 C6 H6 180.000 0.0 1 +DVW const_sp2_sp2_7 H7 C5 C6 C6A 180.000 0.0 1 +DVW const_sp2_sp2_8 H7 C5 C6 H6 0.000 0.0 1 +DVW const_sp2_sp2_9 C1A C4A C5 C6 0.000 0.0 1 +DVW const_10 C1A C4A C5 H7 180.000 0.0 1 +DVW const_11 C4 C4A C5 C6 180.000 0.0 1 +DVW const_12 C4 C4A C5 H7 0.000 0.0 1 +DVW const_13 N1 C1A C4A C4 0.000 0.0 1 +DVW const_14 N1 C1A C4A C5 180.000 0.0 1 +DVW const_15 C10 C1A C4A C4 180.000 0.0 1 +DVW const_16 C10 C1A C4A C5 0.000 0.0 1 +DVW const_17 C6A C10 C1A C4A 0.000 0.0 1 +DVW const_18 C6A C10 C1A N1 180.000 0.0 1 +DVW const_19 N10 C10 C1A C4A 180.000 0.0 1 +DVW const_20 N10 C10 C1A N1 0.000 0.0 1 +DVW const_21 C10 C6A C7 C8 0.000 0.0 1 +DVW const_22 C10 C6A C7 H5 180.000 0.0 1 +DVW const_23 C6 C6A C7 C8 180.000 0.0 1 +DVW const_24 C6 C6A C7 H5 0.000 0.0 1 +DVW const_25 C1A C10 C6A C6 0.000 0.0 1 +DVW const_26 C1A C10 C6A C7 180.000 0.0 1 +DVW const_27 N10 C10 C6A C6 180.000 0.0 1 +DVW const_28 N10 C10 C6A C7 0.000 0.0 1 +DVW const_29 C6A C10 N10 C9 0.000 0.0 1 +DVW const_30 C1A C10 N10 C9 180.000 0.0 1 +DVW const_31 C8 C9 N10 C10 0.000 0.0 1 +DVW const_32 C9A C9 N10 C10 180.000 0.0 1 +DVW const_33 C7 C8 C9 N10 0.000 0.0 1 +DVW const_34 C7 C8 C9 C9A 180.000 0.0 1 +DVW const_35 H10 C8 C9 N10 180.000 0.0 1 +DVW const_36 H10 C8 C9 C9A 0.000 0.0 1 +DVW const_37 C3 C4 C4A C1A 0.000 0.0 1 +DVW const_38 C3 C4 C4A C5 180.000 0.0 1 +DVW const_39 H8 C4 C4A C1A 180.000 0.0 1 +DVW const_40 H8 C4 C4A C5 0.000 0.0 1 +DVW const_41 C2 C3 C4 C4A 0.000 0.0 1 +DVW const_42 C2 C3 C4 H8 180.000 0.0 1 +DVW const_43 H9 C3 C4 C4A 180.000 0.0 1 +DVW const_44 H9 C3 C4 H8 0.000 0.0 1 +DVW const_45 N1 C2 C3 C4 0.000 0.0 1 +DVW const_46 N1 C2 C3 H9 180.000 0.0 1 +DVW const_47 C2A C2 C3 C4 180.000 0.0 1 +DVW const_48 C2A C2 C3 H9 0.000 0.0 1 +DVW const_49 C3 C2 N1 C1A 0.000 0.0 1 +DVW const_50 C2A C2 N1 C1A 180.000 0.0 1 +DVW const_51 C4A C1A N1 C2 0.000 0.0 1 +DVW const_52 C10 C1A N1 C2 180.000 0.0 1 +DVW const_53 C42 C52 N12 C22 0.000 0.0 1 +DVW const_54 C42 C52 N12 CM1 180.000 0.0 1 +DVW const_55 CB C52 N12 C22 180.000 0.0 1 +DVW const_56 CB C52 N12 CM1 0.000 0.0 1 +DVW const_57 N3 C42 C52 N12 0.000 0.0 1 +DVW const_58 N3 C42 C52 CB 180.000 0.0 1 +DVW const_59 H23 C42 C52 N12 180.000 0.0 1 +DVW const_60 H23 C42 C52 CB 0.000 0.0 1 +DVW const_61 C52 C42 N3 C22 0.000 0.0 1 +DVW const_62 H23 C42 N3 C22 180.000 0.0 1 +DVW const_63 N12 C22 N3 C42 0.000 0.0 1 +DVW const_64 H24 C22 N3 C42 180.000 0.0 1 +DVW const_65 N5 CA CB N2 0.000 0.0 1 +DVW const_66 N5 CA CB C52 180.000 0.0 1 +DVW const_67 H17 CA CB N2 180.000 0.0 1 +DVW const_68 H17 CA CB C52 0.000 0.0 1 +DVW const_69 CA CB N2 N4 0.000 0.0 1 +DVW const_70 C52 CB N2 N4 180.000 0.0 1 +DVW const_71 CB N2 N4 N5 0.000 0.0 1 +DVW sp2_sp2_72 N2 N4 N5 CA 0.000 20.0 2 +DVW sp2_sp2_1 N2 N4 N5 C1 180.000 20.0 2 +DVW sp3_sp3_40 H1 C11 C12 H3 180.000 10.0 3 +DVW sp3_sp3_41 H1 C11 C12 H4 -60.000 10.0 3 +DVW sp3_sp3_42 H2 C11 C12 H3 60.000 10.0 3 +DVW sp3_sp3_43 H2 C11 C12 H4 180.000 10.0 3 +DVW const_73 C6A C7 C8 C9 0.000 0.0 1 +DVW const_74 C6A C7 C8 H10 180.000 0.0 1 +DVW const_75 H5 C7 C8 C9 180.000 0.0 1 +DVW const_76 H5 C7 C8 H10 0.000 0.0 1 +DVW sp2_sp3_1 C3 C2 C2A H11 150.000 20.0 6 +DVW sp2_sp3_2 C3 C2 C2A H12 -90.000 20.0 6 +DVW sp2_sp3_3 C3 C2 C2A H13 30.000 20.0 6 +DVW sp2_sp3_4 N1 C2 C2A H11 -30.000 20.0 6 +DVW sp2_sp3_5 N1 C2 C2A H12 90.000 20.0 6 +DVW sp2_sp3_6 N1 C2 C2A H13 -150.000 20.0 6 +DVW sp2_sp3_7 N10 C9 C9A H14 150.000 20.0 6 +DVW sp2_sp3_8 N10 C9 C9A H15 -90.000 20.0 6 +DVW sp2_sp3_9 N10 C9 C9A H16 30.000 20.0 6 +DVW sp2_sp3_10 C8 C9 C9A H14 -30.000 20.0 6 +DVW sp2_sp3_11 C8 C9 C9A H15 90.000 20.0 6 +DVW sp2_sp3_12 C8 C9 C9A H16 -150.000 20.0 6 +DVW sp2_sp2_77 N12 C52 CB CA 180.000 5.0 2 +DVW sp2_sp2_78 N12 C52 CB N2 0.000 5.0 2 +DVW sp2_sp2_79 C42 C52 CB CA 0.000 5.0 2 +DVW sp2_sp2_80 C42 C52 CB N2 180.000 5.0 2 +DVW sp2_sp3_13 C52 N12 CM1 H20 150.000 20.0 6 +DVW sp2_sp3_14 C52 N12 CM1 H21 -90.000 20.0 6 +DVW sp2_sp3_15 C52 N12 CM1 H22 30.000 20.0 6 +DVW sp2_sp3_16 C22 N12 CM1 H20 -30.000 20.0 6 +DVW sp2_sp3_17 C22 N12 CM1 H21 90.000 20.0 6 +DVW sp2_sp3_18 C22 N12 CM1 H22 -150.000 20.0 6 +DVW const_81 N3 C22 N12 C52 0.000 0.0 1 +DVW const_82 N3 C22 N12 CM1 180.000 0.0 1 +DVW const_83 H24 C22 N12 C52 180.000 0.0 1 +DVW const_84 H24 C22 N12 CM1 0.000 0.0 1 +DVW sp2_sp2_85 CB CA N5 N4 0.000 20.0 2 +DVW sp2_sp2_2 CB CA N5 C1 180.000 20.0 2 +DVW sp2_sp2_3 H17 CA N5 N4 180.000 20.0 2 +DVW sp2_sp2_4 H17 CA N5 C1 0.000 20.0 2 +DVW sp2_sp3_19 N4 N5 C1 O1 150.000 10.0 6 +DVW sp2_sp3_20 N4 N5 C1 C13 -90.000 10.0 6 +DVW sp2_sp3_21 N4 N5 C1 H18 30.000 10.0 6 +DVW sp2_sp3_22 CA N5 C1 O1 -30.000 10.0 6 +DVW sp2_sp3_23 CA N5 C1 C13 90.000 10.0 6 +DVW sp2_sp3_24 CA N5 C1 H18 -150.000 10.0 6 +DVW sp3_sp3_47 C14 C13 O3 H28 180.000 10.0 3 +DVW sp3_sp3_48 C1 C13 O3 H28 60.000 10.0 3 +DVW sp3_sp3_49 H19 C13 O3 H28 -60.000 10.0 3 +DVW sp3_sp3_50 C13 C14 O2 H29 180.000 10.0 3 +DVW sp3_sp3_51 C15 C14 O2 H29 60.000 10.0 3 +DVW sp3_sp3_52 H25 C14 O2 H29 -60.000 10.0 3 +DVW sp3_sp3_53 C14 C15 O4 H30 180.000 10.0 3 +DVW sp3_sp3_54 C16 C15 O4 H30 60.000 10.0 3 +DVW sp3_sp3_55 H26 C15 O4 H30 -60.000 10.0 3 +DVW sp3_sp3_56 O1 C16 O5 H31 180.000 10.0 3 +DVW sp3_sp3_57 C15 C16 O5 H31 60.000 10.0 3 +DVW sp3_sp3_58 H27 C16 O5 H31 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +DVW chir_1 C1 O1 N5 C13 both +DVW chir_2 C13 O3 C1 C14 both +DVW chir_3 C14 O2 C15 C13 both +DVW chir_4 C15 O4 C16 C14 both +DVW chir_5 C16 O1 O5 C15 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +DVW plan-1 C10 0.020 +DVW plan-1 C1A 0.020 +DVW plan-1 C2 0.020 +DVW plan-1 C2A 0.020 +DVW plan-1 C3 0.020 +DVW plan-1 C4 0.020 +DVW plan-1 C4A 0.020 +DVW plan-1 C5 0.020 +DVW plan-1 H8 0.020 +DVW plan-1 H9 0.020 +DVW plan-1 N1 0.020 +DVW plan-2 C10 0.020 +DVW plan-2 C1A 0.020 +DVW plan-2 C4 0.020 +DVW plan-2 C4A 0.020 +DVW plan-2 C5 0.020 +DVW plan-2 C6 0.020 +DVW plan-2 C6A 0.020 +DVW plan-2 C7 0.020 +DVW plan-2 H6 0.020 +DVW plan-2 H7 0.020 +DVW plan-2 N1 0.020 +DVW plan-2 N10 0.020 +DVW plan-3 C10 0.020 +DVW plan-3 C1A 0.020 +DVW plan-3 C6 0.020 +DVW plan-3 C6A 0.020 +DVW plan-3 C7 0.020 +DVW plan-3 C8 0.020 +DVW plan-3 C9 0.020 +DVW plan-3 C9A 0.020 +DVW plan-3 H10 0.020 +DVW plan-3 H5 0.020 +DVW plan-3 N10 0.020 +DVW plan-4 C1 0.020 +DVW plan-4 C52 0.020 +DVW plan-4 CA 0.020 +DVW plan-4 CB 0.020 +DVW plan-4 H17 0.020 +DVW plan-4 N2 0.020 +DVW plan-4 N4 0.020 +DVW plan-4 N5 0.020 +DVW plan-5 C22 0.020 +DVW plan-5 C42 0.020 +DVW plan-5 C52 0.020 +DVW plan-5 CB 0.020 +DVW plan-5 CM1 0.020 +DVW plan-5 H23 0.020 +DVW plan-5 H24 0.020 +DVW plan-5 N12 0.020 +DVW plan-5 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DVW ring-1 C4A YES +DVW ring-1 C4 YES +DVW ring-1 C3 YES +DVW ring-1 C2 YES +DVW ring-1 N1 YES +DVW ring-1 C1A YES +DVW ring-2 C6A YES +DVW ring-2 C6 YES +DVW ring-2 C5 YES +DVW ring-2 C4A YES +DVW ring-2 C1A YES +DVW ring-2 C10 YES +DVW ring-3 C7 YES +DVW ring-3 C6A YES +DVW ring-3 C10 YES +DVW ring-3 N10 YES +DVW ring-3 C9 YES +DVW ring-3 C8 YES +DVW ring-4 CA YES +DVW ring-4 CB YES +DVW ring-4 N2 YES +DVW ring-4 N4 YES +DVW ring-4 N5 YES +DVW ring-5 N12 YES +DVW ring-5 C52 YES +DVW ring-5 C42 YES +DVW ring-5 N3 YES +DVW ring-5 C22 YES +DVW ring-6 C1 NO +DVW ring-6 C13 NO +DVW ring-6 C14 NO +DVW ring-6 C15 NO +DVW ring-6 C16 NO +DVW ring-6 O1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DVW acedrg 290 "dictionary generator" +DVW acedrg_database 12 "data source" +DVW rdkit 2019.09.1 "Chemoinformatics tool" +DVW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DVW servalcat 0.4.62 'optimization tool' diff --git a/d/DW1.cif b/d/DW1.cif index 84f683d273..353b2651cb 100644 --- a/d/DW1.cif +++ b/d/DW1.cif @@ -7,62 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DW1 DW1 'Ruthenium pyridocarbazole ' NON-POLYMER 44 31 . +DW1 DW1 "Ruthenium pyridocarbazole" NON-POLYMER 43 30 . data_comp_DW1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DW1 O9 O O 0.000 -4.997 2.593 -0.613 -DW1 C1 C CR5 0.000 -4.511 1.489 -0.435 -DW1 N19 N NR15 0.000 -5.195 0.334 -0.456 -DW1 HN19 H H 0.000 -6.216 0.256 -0.636 -DW1 C30 C CR5 0.000 -4.379 -0.709 -0.213 -DW1 O8 O O 0.000 -4.706 -1.882 -0.174 -DW1 C29 C CR56 0.000 -3.031 -0.182 -0.004 -DW1 C28 C CR56 0.000 -1.790 -0.749 0.305 -DW1 C27 C CR56 0.000 -1.085 -2.030 0.391 -DW1 C26 C CR16 0.000 -1.472 -3.316 0.038 -DW1 H26 H H 0.000 -2.502 -3.549 -0.202 -DW1 C25 C CR6 0.000 -0.481 -4.292 0.005 -DW1 O15 O OH1 0.000 -0.809 -5.568 -0.328 -DW1 HO15 H H 0.000 -0.016 -6.120 -0.305 -DW1 C24 C CR16 0.000 0.836 -3.984 0.307 -DW1 H24 H H 0.000 1.586 -4.762 0.234 -DW1 C23 C CR16 0.000 1.224 -2.713 0.699 -DW1 H23 H H 0.000 2.260 -2.492 0.924 -DW1 C22 C CR56 0.000 0.248 -1.731 0.795 -DW1 C2 C CR56 0.000 -3.146 1.236 -0.178 -DW1 C3 C CR66 0.000 -1.962 2.071 -0.073 -DW1 C4 C CR16 0.000 -1.838 3.437 -0.317 -DW1 H4 H H 0.000 -2.717 4.015 -0.574 -DW1 C5 C CR16 0.000 -0.599 4.072 -0.235 -DW1 H5 H H 0.000 -0.554 5.141 -0.403 -DW1 C6 C CR16 0.000 0.575 3.400 0.051 -DW1 H6 H H 0.000 1.520 3.924 0.129 -DW1 C7 C CR66 0.000 -0.736 1.419 0.292 -DW1 N20 N NR6 0.000 0.497 2.100 0.224 -DW1 C21 C CR56 0.000 -0.779 0.125 0.664 -DW1 N18 N NT 0.000 0.304 -0.597 1.208 -DW1 RU RU RU 0.000 1.681 0.562 0.410 -DW1 C10 C CSP 0.000 3.188 0.916 1.661 -DW1 O11 O O 0.000 3.963 2.014 1.176 -DW1 C13 C CH1 0.000 2.320 -0.117 -1.347 -DW1 H13 H H 0.000 1.467 -0.340 -2.003 -DW1 C14 C CR15 0.000 3.172 -1.352 -1.155 -DW1 H14 H H 0.000 2.859 -2.290 -0.714 -DW1 C16 C CR15 0.000 4.378 -1.065 -1.631 -DW1 H16 H H 0.000 5.217 -1.749 -1.637 -DW1 C17 C CR15 0.000 4.416 0.306 -2.147 -DW1 H17 H H 0.000 5.288 0.775 -2.587 -DW1 C12 C CR15 0.000 3.235 0.894 -2.001 -DW1 H12 H H 0.000 2.976 1.904 -2.294 +DW1 RU RU RU RU 4.00 13.012 15.992 42.087 +DW1 O11 O11 O O 0 12.623 12.596 42.417 +DW1 C10 C10 C C -2 12.783 13.994 42.281 +DW1 C12 C12 C CR15 0 12.110 16.538 40.187 +DW1 C13 C13 C CR15 -1 13.328 15.863 39.943 +DW1 C14 C14 C CR15 0 14.374 16.634 40.496 +DW1 C16 C16 C CR15 0 13.803 17.783 41.081 +DW1 C17 C17 C CR15 0 12.407 17.716 40.900 +DW1 N20 N20 N NRD6 -1 14.449 15.979 43.646 +DW1 C6 C6 C CR16 0 15.763 15.835 43.726 +DW1 C5 C5 C CR16 0 16.469 15.806 44.937 +DW1 C4 C4 C CR16 0 15.763 15.935 46.104 +DW1 N18 N18 N NRD5 0 11.533 16.304 43.573 +DW1 C22 C22 C CR56 0 10.213 16.469 43.942 +DW1 C27 C27 C CR56 0 10.136 16.536 45.349 +DW1 C26 C26 C CR16 0 8.908 16.701 45.969 +DW1 C25 C25 C CR6 0 7.766 16.796 45.183 +DW1 C24 C24 C CR16 0 7.851 16.728 43.792 +DW1 C23 C23 C CR16 0 9.072 16.564 43.153 +DW1 O15 O15 O OH1 0 6.584 16.957 45.853 +DW1 C28 C28 C CR56 0 11.521 16.402 45.864 +DW1 C21 C21 C CR56 0 12.323 16.263 44.706 +DW1 C7 C7 C CR66 0 13.731 16.108 44.799 +DW1 C3 C3 C CR66 0 14.362 16.091 46.067 +DW1 C29 C29 C CR56 0 12.150 16.384 47.133 +DW1 C2 C2 C CR56 0 13.542 16.232 47.236 +DW1 C30 C30 C CR5 0 11.618 16.503 48.525 +DW1 O8 O8 O O 0 10.467 16.648 48.897 +DW1 N19 N19 N NR15 0 12.699 16.417 49.378 +DW1 C1 C1 C CR5 0 13.887 16.254 48.685 +DW1 O9 O9 O O 0 14.979 16.153 49.218 +DW1 H12 H12 H H 0 11.253 16.245 39.932 +DW1 H13 H13 H H 0 13.425 15.046 39.487 +DW1 H14 H14 H H 0 15.290 16.421 40.474 +DW1 H16 H16 H H 0 14.271 18.468 41.526 +DW1 H17 H17 H H 0 11.782 18.357 41.191 +DW1 H6 H6 H H 0 16.250 15.746 42.925 +DW1 H5 H5 H H 0 17.405 15.701 44.946 +DW1 H4 H4 H H 0 16.208 15.919 46.932 +DW1 H26 H26 H H 0 8.848 16.747 46.912 +DW1 H24 H24 H H 0 7.065 16.795 43.276 +DW1 H23 H23 H H 0 9.123 16.519 42.216 +DW1 HO15 HO15 H H 0 5.930 17.008 45.298 +DW1 HN19 HN19 H H 0 12.641 16.460 50.256 loop_ _chem_comp_tree.comp_id @@ -70,117 +72,170 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DW1 O9 n/a C1 START -DW1 C1 O9 C2 . -DW1 N19 C1 C30 . -DW1 HN19 N19 . . -DW1 C30 N19 C29 . -DW1 O8 C30 . . -DW1 C29 C30 C28 . -DW1 C28 C29 C27 . -DW1 C27 C28 C26 . -DW1 C26 C27 C25 . -DW1 H26 C26 . . -DW1 C25 C26 C24 . -DW1 O15 C25 HO15 . -DW1 HO15 O15 . . -DW1 C24 C25 C23 . -DW1 H24 C24 . . -DW1 C23 C24 C22 . -DW1 H23 C23 . . -DW1 C22 C23 . . -DW1 C2 C1 C3 . -DW1 C3 C2 C7 . -DW1 C4 C3 C5 . -DW1 H4 C4 . . -DW1 C5 C4 C6 . -DW1 H5 C5 . . -DW1 C6 C5 H6 . -DW1 H6 C6 . . -DW1 C7 C3 C21 . -DW1 N20 C7 . . -DW1 C21 C7 N18 . -DW1 N18 C21 RU . -DW1 RU N18 C13 . -DW1 C10 RU O11 . -DW1 O11 C10 . . -DW1 C13 RU C14 . -DW1 H13 C13 . . -DW1 C14 C13 C16 . -DW1 H14 C14 . . -DW1 C16 C14 C17 . -DW1 H16 C16 . . -DW1 C17 C16 C12 . -DW1 H17 C17 . . -DW1 C12 C17 H12 . -DW1 H12 C12 . END -DW1 RU N20 . ADD -DW1 C12 C13 . ADD -DW1 N20 C6 . ADD -DW1 N18 C22 . ADD -DW1 C22 C27 . ADD -DW1 C28 C21 . ADD -DW1 C29 C2 . ADD +DW1 O9 n/a C1 START +DW1 C1 O9 C2 . +DW1 N19 C1 C30 . +DW1 HN19 N19 . . +DW1 C30 N19 C29 . +DW1 O8 C30 . . +DW1 C29 C30 C28 . +DW1 C28 C29 C27 . +DW1 C27 C28 C26 . +DW1 C26 C27 C25 . +DW1 H26 C26 . . +DW1 C25 C26 C24 . +DW1 O15 C25 HO15 . +DW1 HO15 O15 . . +DW1 C24 C25 C23 . +DW1 H24 C24 . . +DW1 C23 C24 C22 . +DW1 H23 C23 . . +DW1 C22 C23 . . +DW1 C2 C1 C3 . +DW1 C3 C2 C7 . +DW1 C4 C3 C5 . +DW1 H4 C4 . . +DW1 C5 C4 C6 . +DW1 H5 C5 . . +DW1 C6 C5 H6 . +DW1 H6 C6 . . +DW1 C7 C3 C21 . +DW1 N20 C7 . . +DW1 C21 C7 N18 . +DW1 N18 C21 RU . +DW1 RU N18 C13 . +DW1 C10 RU O11 . +DW1 O11 C10 . . +DW1 C13 RU C14 . +DW1 H13 C13 . . +DW1 C14 C13 C16 . +DW1 H14 C14 . . +DW1 C16 C14 C17 . +DW1 H16 C16 . . +DW1 C17 C16 C12 . +DW1 H17 C17 . . +DW1 C12 C17 H12 . +DW1 H12 C12 . END +DW1 RU N20 . ADD +DW1 C12 C13 . ADD +DW1 N20 C6 . ADD +DW1 N18 C22 . ADD +DW1 C22 C27 . ADD +DW1 C28 C21 . ADD +DW1 C29 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DW1 O11 O(C) +DW1 C10 C(O) +DW1 C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW1 N20 N[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +DW1 C6 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DW1 C5 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +DW1 C4 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW1 N18 N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +DW1 C22 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5,6a]){2|H<1>,3|C<3>} +DW1 C27 C[5,6a](C[5,6a]C[6a]N[5])(C[5,6a]C[5,6a]2)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +DW1 C26 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +DW1 C25 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +DW1 C24 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +DW1 C23 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +DW1 O15 O(C[6a]C[6a]2)(H) +DW1 C28 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]N[5])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +DW1 C21 C[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[5,6a]2)(N[5]C[5,6a]){6|C<3>} +DW1 C7 C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[5])(N[6a]C[6a]){2|H<1>,5|C<3>} +DW1 C3 C[6a,6a](C[6a,6a]C[5,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +DW1 C29 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +DW1 C2 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +DW1 C30 C[5](C[5,6a]C[5,6a]2)(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW1 O8 O(C[5]C[5,6a]N[5]) +DW1 N19 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +DW1 C1 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW1 O9 O(C[5]C[5,6a]N[5]) +DW1 H12 H(C[5a]C[5a]2) +DW1 H13 H(C[5a]C[5a]2) +DW1 H14 H(C[5a]C[5a]2) +DW1 H16 H(C[5a]C[5a]2) +DW1 H17 H(C[5a]C[5a]2) +DW1 H6 H(C[6a]C[6a]N[6a]) +DW1 H5 H(C[6a]C[6a]2) +DW1 H4 H(C[6a]C[6a,6a]C[6a]) +DW1 H26 H(C[6a]C[5,6a]C[6a]) +DW1 H24 H(C[6a]C[6a]2) +DW1 H23 H(C[6a]C[5,6a]C[6a]) +DW1 HO15 H(OC[6a]) +DW1 HN19 H(N[5]C[5]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DW1 O11 C10 triple 1.130 0.020 1.130 0.020 -DW1 C10 RU single 1.990 0.020 1.990 0.020 -DW1 C13 RU single 1.989 0.020 1.989 0.020 -DW1 RU N20 single 1.950 0.020 1.950 0.020 -DW1 RU N18 single 1.969 0.020 1.969 0.020 -DW1 C12 C13 single 1.510 0.020 1.510 0.020 -DW1 C12 C17 double 1.380 0.020 1.380 0.020 -DW1 H12 C12 single 1.082 0.013 0.975 0.010 -DW1 C14 C13 single 1.510 0.020 1.510 0.020 -DW1 H13 C13 single 1.089 0.010 0.989 0.005 -DW1 C16 C14 double 1.380 0.020 1.380 0.020 -DW1 H14 C14 single 1.082 0.013 0.975 0.010 -DW1 C17 C16 single 1.380 0.020 1.380 0.020 -DW1 H16 C16 single 1.082 0.013 0.975 0.010 -DW1 H17 C17 single 1.082 0.013 0.975 0.010 -DW1 N20 C6 single 1.337 0.020 1.337 0.020 -DW1 N20 C7 single 1.410 0.020 1.410 0.020 -DW1 C6 C5 double 1.390 0.020 1.390 0.020 -DW1 H6 C6 single 1.082 0.013 0.975 0.010 -DW1 C5 C4 single 1.390 0.020 1.390 0.020 -DW1 H5 C5 single 1.082 0.013 0.975 0.010 -DW1 C4 C3 double 1.390 0.020 1.390 0.020 -DW1 H4 C4 single 1.082 0.013 0.975 0.010 -DW1 N18 C22 double 1.405 0.020 1.405 0.020 -DW1 N18 C21 single 1.405 0.020 1.405 0.020 -DW1 C22 C23 single 1.390 0.020 1.390 0.020 -DW1 C22 C27 single 1.490 0.020 1.490 0.020 -DW1 C26 C27 single 1.390 0.020 1.390 0.020 -DW1 C27 C28 double 1.490 0.020 1.490 0.020 -DW1 C25 C26 double 1.390 0.020 1.390 0.020 -DW1 H26 C26 single 1.082 0.013 0.975 0.010 -DW1 C24 C25 single 1.390 0.020 1.390 0.020 -DW1 O15 C25 single 1.362 0.020 1.362 0.020 -DW1 C23 C24 double 1.390 0.020 1.390 0.020 -DW1 H24 C24 single 1.082 0.013 0.975 0.010 -DW1 H23 C23 single 1.082 0.013 0.975 0.010 -DW1 HO15 O15 single 0.970 0.012 0.839 0.014 -DW1 C28 C21 single 1.490 0.020 1.490 0.020 -DW1 C28 C29 single 1.490 0.020 1.490 0.020 -DW1 C21 C7 double 1.390 0.020 1.390 0.020 -DW1 C7 C3 single 1.490 0.020 1.490 0.020 -DW1 C3 C2 single 1.390 0.020 1.390 0.020 -DW1 C29 C2 double 1.490 0.020 1.490 0.020 -DW1 C29 C30 single 1.490 0.020 1.490 0.020 -DW1 C2 C1 single 1.490 0.020 1.490 0.020 -DW1 O8 C30 double 1.285 0.020 1.285 0.020 -DW1 C30 N19 single 1.340 0.020 1.340 0.020 -DW1 N19 C1 single 1.340 0.020 1.340 0.020 -DW1 HN19 N19 single 1.016 0.010 0.899 0.007 -DW1 C1 O9 double 1.285 0.020 1.285 0.020 +DW1 RU C10 SING n 2.02 0.17 2.02 0.17 +DW1 C12 RU SING n 2.18 0.02 2.18 0.02 +DW1 C13 RU SING n 2.17 0.01 2.17 0.01 +DW1 C14 RU SING n 2.19 0.03 2.19 0.03 +DW1 C16 RU SING n 2.22 0.05 2.22 0.05 +DW1 C17 RU SING n 2.17 0.02 2.17 0.02 +DW1 RU N20 SING n 2.09 0.09 2.09 0.09 +DW1 RU N18 SING n 2.09 0.09 2.09 0.09 +DW1 O11 C10 DOUBLE n 1.414 0.0200 1.414 0.0200 +DW1 C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +DW1 C12 C17 DOUBLE y 1.411 0.0182 1.411 0.0182 +DW1 C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +DW1 C14 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +DW1 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +DW1 N20 C6 SINGLE y 1.323 0.0200 1.323 0.0200 +DW1 N20 C7 SINGLE y 1.364 0.0134 1.364 0.0134 +DW1 C6 C5 DOUBLE y 1.402 0.0103 1.402 0.0103 +DW1 C5 C4 SINGLE y 1.371 0.0100 1.371 0.0100 +DW1 C4 C3 DOUBLE y 1.410 0.0109 1.410 0.0109 +DW1 N18 C22 DOUBLE n 1.379 0.0200 1.379 0.0200 +DW1 N18 C21 SINGLE n 1.375 0.0200 1.375 0.0200 +DW1 C22 C23 SINGLE y 1.391 0.0100 1.391 0.0100 +DW1 C22 C27 SINGLE y 1.421 0.0200 1.421 0.0200 +DW1 C27 C26 SINGLE y 1.385 0.0100 1.385 0.0100 +DW1 C27 C28 DOUBLE n 1.484 0.0100 1.484 0.0100 +DW1 C26 C25 DOUBLE y 1.388 0.0140 1.388 0.0140 +DW1 C25 C24 SINGLE y 1.392 0.0100 1.392 0.0100 +DW1 C25 O15 SINGLE n 1.365 0.0100 1.365 0.0100 +DW1 C24 C23 DOUBLE y 1.388 0.0101 1.388 0.0101 +DW1 C28 C21 SINGLE y 1.413 0.0200 1.413 0.0200 +DW1 C28 C29 SINGLE y 1.405 0.0200 1.405 0.0200 +DW1 C21 C7 DOUBLE y 1.427 0.0200 1.427 0.0200 +DW1 C7 C3 SINGLE y 1.417 0.0100 1.417 0.0100 +DW1 C3 C2 SINGLE y 1.426 0.0181 1.426 0.0181 +DW1 C29 C2 DOUBLE y 1.397 0.0200 1.397 0.0200 +DW1 C29 C30 SINGLE n 1.493 0.0132 1.493 0.0132 +DW1 C2 C1 SINGLE n 1.486 0.0129 1.486 0.0129 +DW1 C30 O8 DOUBLE n 1.219 0.0100 1.219 0.0100 +DW1 C30 N19 SINGLE n 1.381 0.0127 1.381 0.0127 +DW1 N19 C1 SINGLE n 1.386 0.0106 1.386 0.0106 +DW1 C1 O9 DOUBLE n 1.219 0.0100 1.219 0.0100 +DW1 C12 H12 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C13 H13 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +DW1 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +DW1 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +DW1 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +DW1 C26 H26 SINGLE n 1.085 0.0150 0.947 0.0102 +DW1 C24 H24 SINGLE n 1.085 0.0150 0.942 0.0152 +DW1 C23 H23 SINGLE n 1.085 0.0150 0.940 0.0151 +DW1 O15 HO15 SINGLE n 0.966 0.0059 0.858 0.0200 +DW1 N19 HN19 SINGLE n 1.013 0.0120 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -189,92 +244,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DW1 O9 C1 N19 108.000 3.000 -DW1 O9 C1 C2 108.000 3.000 -DW1 N19 C1 C2 108.000 3.000 -DW1 C1 N19 HN19 126.000 3.000 -DW1 C1 N19 C30 108.000 3.000 -DW1 HN19 N19 C30 126.000 3.000 -DW1 N19 C30 O8 108.000 3.000 -DW1 N19 C30 C29 108.000 3.000 -DW1 O8 C30 C29 108.000 3.000 -DW1 C30 C29 C28 108.000 3.000 -DW1 C30 C29 C2 108.000 3.000 -DW1 C28 C29 C2 120.000 3.000 -DW1 C29 C28 C27 120.000 3.000 -DW1 C29 C28 C21 120.000 3.000 -DW1 C27 C28 C21 120.000 3.000 -DW1 C28 C27 C26 120.000 3.000 -DW1 C28 C27 C22 120.000 3.000 -DW1 C26 C27 C22 120.000 3.000 -DW1 C27 C26 H26 120.000 3.000 -DW1 C27 C26 C25 120.000 3.000 -DW1 H26 C26 C25 120.000 3.000 -DW1 C26 C25 O15 120.000 3.000 -DW1 C26 C25 C24 120.000 3.000 -DW1 O15 C25 C24 120.000 3.000 -DW1 C25 O15 HO15 109.470 3.000 -DW1 C25 C24 H24 120.000 3.000 -DW1 C25 C24 C23 120.000 3.000 -DW1 H24 C24 C23 120.000 3.000 -DW1 C24 C23 H23 120.000 3.000 -DW1 C24 C23 C22 120.000 3.000 -DW1 H23 C23 C22 120.000 3.000 -DW1 C23 C22 N18 120.000 3.000 -DW1 C23 C22 C27 120.000 3.000 -DW1 N18 C22 C27 120.000 3.000 -DW1 C1 C2 C3 120.000 3.000 -DW1 C1 C2 C29 108.000 3.000 -DW1 C3 C2 C29 120.000 3.000 -DW1 C2 C3 C4 120.000 3.000 -DW1 C2 C3 C7 120.000 3.000 -DW1 C4 C3 C7 120.000 3.000 -DW1 C3 C4 H4 120.000 3.000 -DW1 C3 C4 C5 120.000 3.000 -DW1 H4 C4 C5 120.000 3.000 -DW1 C4 C5 H5 120.000 3.000 -DW1 C4 C5 C6 120.000 3.000 -DW1 H5 C5 C6 120.000 3.000 -DW1 C5 C6 H6 120.000 3.000 -DW1 C5 C6 N20 120.000 3.000 -DW1 H6 C6 N20 120.000 3.000 -DW1 C3 C7 N20 120.000 3.000 -DW1 C3 C7 C21 120.000 3.000 -DW1 N20 C7 C21 120.000 3.000 -DW1 C7 N20 RU 120.000 3.000 -DW1 C7 N20 C6 120.000 3.000 -DW1 RU N20 C6 120.000 3.000 -DW1 C7 C21 N18 120.000 3.000 -DW1 C7 C21 C28 120.000 3.000 -DW1 N18 C21 C28 120.000 3.000 -DW1 C21 N18 RU 109.500 3.000 -DW1 C21 N18 C22 109.500 3.000 -DW1 RU N18 C22 109.500 3.000 -DW1 N18 RU C10 112.303 3.000 -DW1 N18 RU C13 112.443 3.000 -DW1 N18 RU N20 94.491 3.000 -DW1 C10 RU C13 111.881 3.000 -DW1 C10 RU N20 112.299 3.000 -DW1 C13 RU N20 112.338 3.000 -DW1 RU C10 O11 180.000 3.000 -DW1 RU C13 H13 109.500 3.000 -DW1 RU C13 C14 109.500 3.000 -DW1 RU C13 C12 109.500 3.000 -DW1 H13 C13 C14 109.500 3.000 -DW1 H13 C13 C12 109.500 3.000 -DW1 C14 C13 C12 109.500 3.000 -DW1 C13 C14 H14 108.000 3.000 -DW1 C13 C14 C16 108.000 3.000 -DW1 H14 C14 C16 126.000 3.000 -DW1 C14 C16 H16 126.000 3.000 -DW1 C14 C16 C17 108.000 3.000 -DW1 H16 C16 C17 126.000 3.000 -DW1 C16 C17 H17 126.000 3.000 -DW1 C16 C17 C12 108.000 3.000 -DW1 H17 C17 C12 126.000 3.000 -DW1 C17 C12 H12 126.000 3.000 -DW1 C17 C12 C13 108.000 3.000 -DW1 H12 C12 C13 108.000 3.000 +DW1 RU C10 O11 180.00 5.0 +DW1 C13 C12 C17 108.000 1.50 +DW1 C13 C12 H12 126.000 2.30 +DW1 C17 C12 H12 126.000 2.30 +DW1 C12 C13 C14 108.000 1.50 +DW1 C12 C13 H13 126.000 2.30 +DW1 C14 C13 H13 126.000 2.30 +DW1 C13 C14 C16 108.000 1.50 +DW1 C13 C14 H14 126.000 2.30 +DW1 C16 C14 H14 126.000 2.30 +DW1 C14 C16 C17 108.000 1.50 +DW1 C14 C16 H16 126.000 2.30 +DW1 C17 C16 H16 126.000 2.30 +DW1 C12 C17 C16 108.000 1.50 +DW1 C12 C17 H17 126.000 2.30 +DW1 C16 C17 H17 126.000 2.30 +DW1 C6 N20 C7 118.216 1.50 +DW1 N20 C6 C5 123.435 1.50 +DW1 N20 C6 H6 118.254 1.50 +DW1 C5 C6 H6 118.311 1.50 +DW1 C6 C5 C4 118.273 1.50 +DW1 C6 C5 H5 120.769 1.50 +DW1 C4 C5 H5 120.958 1.50 +DW1 C5 C4 C3 120.202 1.50 +DW1 C5 C4 H4 120.378 1.50 +DW1 C3 C4 H4 119.420 1.50 +DW1 C22 N18 C21 106.575 3.00 +DW1 N18 C22 C23 129.654 1.50 +DW1 N18 C22 C27 109.087 3.00 +DW1 C23 C22 C27 121.259 1.50 +DW1 C22 C27 C26 119.837 1.50 +DW1 C22 C27 C28 108.763 3.00 +DW1 C26 C27 C28 131.400 1.50 +DW1 C27 C26 C25 118.869 1.50 +DW1 C27 C26 H26 120.318 1.50 +DW1 C25 C26 H26 120.814 1.50 +DW1 C26 C25 C24 120.908 1.50 +DW1 C26 C25 O15 119.091 3.00 +DW1 C24 C25 O15 120.001 3.00 +DW1 C25 C24 C23 121.033 1.50 +DW1 C25 C24 H24 119.398 1.50 +DW1 C23 C24 H24 119.569 1.50 +DW1 C22 C23 C24 118.095 2.42 +DW1 C22 C23 H23 121.123 1.50 +DW1 C24 C23 H23 120.782 1.50 +DW1 C25 O15 HO15 109.208 1.50 +DW1 C27 C28 C21 107.447 2.25 +DW1 C27 C28 C29 133.598 3.00 +DW1 C21 C28 C29 118.955 3.00 +DW1 N18 C21 C28 108.127 3.00 +DW1 N18 C21 C7 130.837 3.00 +DW1 C28 C21 C7 121.036 3.00 +DW1 N20 C7 C21 119.084 2.63 +DW1 N20 C7 C3 120.963 1.50 +DW1 C21 C7 C3 119.953 1.50 +DW1 C4 C3 C7 118.911 2.14 +DW1 C4 C3 C2 122.764 1.50 +DW1 C7 C3 C2 118.325 1.50 +DW1 C28 C29 C2 120.399 3.00 +DW1 C28 C29 C30 131.794 3.00 +DW1 C2 C29 C30 107.808 2.09 +DW1 C3 C2 C29 121.333 3.00 +DW1 C3 C2 C1 130.859 1.50 +DW1 C29 C2 C1 107.808 2.09 +DW1 C29 C30 O8 128.811 1.50 +DW1 C29 C30 N19 106.664 1.50 +DW1 O8 C30 N19 124.526 1.50 +DW1 C30 N19 C1 111.057 1.50 +DW1 C30 N19 HN19 124.472 3.00 +DW1 C1 N19 HN19 124.472 3.00 +DW1 C2 C1 N19 106.664 1.50 +DW1 C2 C1 O9 128.693 1.50 +DW1 N19 C1 O9 124.643 1.50 +DW1 C12 RU C13 38.168 0.614 +DW1 C12 RU C14 63.629 1.188 +DW1 C12 RU C10 106.542 7.808 +DW1 C12 RU C16 62.926 1.646 +DW1 C12 RU C17 37.762 1.01 +DW1 C12 RU N20 155.421 4.255 +DW1 C12 RU N18 108.176 9.122 +DW1 C13 RU C14 37.834 0.752 +DW1 C13 RU C10 95.066 5.391 +DW1 C13 RU C16 62.777 1.376 +DW1 C13 RU C17 62.95 1.233 +DW1 C13 RU N20 131.173 11.682 +DW1 C13 RU N18 143.441 8.3 +DW1 C14 RU C10 117.29 10.609 +DW1 C14 RU C16 37.621 1.137 +DW1 C14 RU C17 62.821 1.589 +DW1 C14 RU N20 99.946 5.563 +DW1 C14 RU N18 150.734 10.451 +DW1 C10 RU C16 151.259 5.806 +DW1 C10 RU C17 141.758 11.443 +DW1 C10 RU N20 90.674 5.503 +DW1 C10 RU N18 90.674 5.503 +DW1 C16 RU C17 37.096 1.23 +DW1 C16 RU N20 98.504 6.305 +DW1 C16 RU N18 114.954 9.121 +DW1 C17 RU N20 127.093 10.925 +DW1 C17 RU N18 94.902 3.031 +DW1 N20 RU N18 83.369 7.324 loop_ _chem_comp_tor.comp_id @@ -286,94 +356,177 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DW1 CONST_1 O9 C1 N19 C30 180.000 0.000 0 -DW1 CONST_2 C1 N19 C30 C29 0.000 0.000 0 -DW1 CONST_3 N19 C30 C29 C28 180.000 0.000 0 -DW1 CONST_4 C30 C29 C2 C1 0.000 0.000 0 -DW1 CONST_5 C30 C29 C28 C27 0.000 0.000 0 -DW1 CONST_6 C29 C28 C21 C7 0.000 0.000 0 -DW1 CONST_7 C29 C28 C27 C26 0.000 0.000 0 -DW1 CONST_8 C28 C27 C26 C25 180.000 0.000 0 -DW1 CONST_9 C27 C26 C25 C24 0.000 0.000 0 -DW1 var_1 C26 C25 O15 HO15 179.995 20.000 1 -DW1 CONST_10 C26 C25 C24 C23 0.000 0.000 0 -DW1 CONST_11 C25 C24 C23 C22 0.000 0.000 0 -DW1 CONST_12 C24 C23 C22 N18 180.000 0.000 0 -DW1 CONST_13 C23 C22 C27 C28 180.000 0.000 0 -DW1 CONST_14 O9 C1 C2 C3 0.000 0.000 0 -DW1 CONST_15 C1 C2 C3 C7 176.193 0.000 0 -DW1 CONST_16 C2 C3 C4 C5 180.000 0.000 0 -DW1 CONST_17 C3 C4 C5 C6 0.000 0.000 0 -DW1 CONST_18 C4 C5 C6 N20 0.000 0.000 0 -DW1 CONST_19 C2 C3 C7 C21 -7.618 0.000 0 -DW1 CONST_20 C3 C7 N20 RU 180.000 0.000 0 -DW1 CONST_21 C7 N20 C6 C5 0.000 0.000 0 -DW1 CONST_22 C3 C7 C21 N18 -171.533 0.000 0 -DW1 CONST_23 C7 C21 N18 RU -24.122 0.000 0 -DW1 CONST_24 C21 N18 C22 C23 159.095 0.000 0 -DW1 var_2 C21 N18 RU C13 -93.137 20.000 1 -DW1 CONST_25 N18 RU N20 C7 -20.020 0.000 0 -DW1 var_3 N18 RU C10 O11 -165.062 20.000 1 -DW1 var_4 N18 RU C13 C14 -71.791 20.000 1 -DW1 CONST_26 RU C13 C14 C16 0.000 0.000 0 -DW1 CONST_27 C13 C14 C16 C17 -0.022 0.000 0 -DW1 CONST_28 C14 C16 C17 C12 -0.019 0.000 0 -DW1 CONST_29 C16 C17 C12 C13 0.050 0.000 0 -DW1 CONST_30 C17 C12 C13 RU 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DW1 chir_01 C13 RU C12 C14 negativ -DW1 chir_02 N18 RU C22 C21 positiv +DW1 const_89 C7 C3 C4 C5 0.000 0.0 1 +DW1 const_92 C2 C3 C4 H4 0.000 0.0 1 +DW1 sp2_sp2_33 C27 C22 N18 C21 0.000 5.0 1 +DW1 sp2_sp2_99 C28 C21 N18 C22 0.000 5.0 1 +DW1 const_35 N18 C22 C27 C28 0.000 0.0 1 +DW1 const_38 C23 C22 C27 C26 0.000 0.0 1 +DW1 const_59 C27 C22 C23 C24 0.000 0.0 1 +DW1 const_62 N18 C22 C23 H23 0.000 0.0 1 +DW1 const_75 C25 C26 C27 C22 0.000 0.0 1 +DW1 const_78 H26 C26 C27 C28 0.000 0.0 1 +DW1 sp2_sp2_39 C22 C27 C28 C21 0.000 5.0 1 +DW1 sp2_sp2_42 C26 C27 C28 C29 0.000 5.0 1 +DW1 const_71 C24 C25 C26 C27 0.000 0.0 1 +DW1 const_74 O15 C25 C26 H26 0.000 0.0 1 +DW1 const_67 C23 C24 C25 C26 0.000 0.0 1 +DW1 const_70 H24 C24 C25 O15 0.000 0.0 1 +DW1 sp2_sp2_101 C26 C25 O15 HO15 180.000 5.0 2 +DW1 const_63 C22 C23 C24 C25 0.000 0.0 1 +DW1 const_66 H23 C23 C24 H24 0.000 0.0 1 +DW1 const_43 N18 C21 C28 C27 0.000 0.0 1 +DW1 const_46 C7 C21 C28 C29 0.000 0.0 1 +DW1 const_103 C21 C28 C29 C2 0.000 0.0 1 +DW1 const_106 C27 C28 C29 C30 0.000 0.0 1 +DW1 const_47 C28 C21 C7 C3 0.000 0.0 1 +DW1 const_50 N18 C21 C7 N20 0.000 0.0 1 +DW1 const_51 C4 C3 C7 N20 0.000 0.0 1 +DW1 const_54 C2 C3 C7 C21 0.000 0.0 1 +DW1 const_55 C29 C2 C3 C7 0.000 0.0 1 +DW1 const_58 C1 C2 C3 C4 0.000 0.0 1 +DW1 const_17 C3 C2 C29 C28 0.000 0.0 1 +DW1 const_20 C1 C2 C29 C30 0.000 0.0 1 +DW1 sp2_sp2_107 C2 C29 C30 N19 0.000 5.0 1 +DW1 sp2_sp2_110 C28 C29 C30 O8 0.000 5.0 1 +DW1 sp2_sp2_21 N19 C1 C2 C29 0.000 5.0 1 +DW1 sp2_sp2_24 O9 C1 C2 C3 0.000 5.0 1 +DW1 sp2_sp2_29 C29 C30 N19 C1 0.000 5.0 1 +DW1 sp2_sp2_32 O8 C30 N19 HN19 0.000 5.0 1 +DW1 sp2_sp2_25 C2 C1 N19 C30 0.000 5.0 1 +DW1 sp2_sp2_28 O9 C1 N19 HN19 0.000 5.0 1 +DW1 const_sp2_sp2_1 C17 C12 C13 C14 0.000 0.0 1 +DW1 const_sp2_sp2_4 H12 C12 C13 H13 0.000 0.0 1 +DW1 const_93 C13 C12 C17 C16 0.000 0.0 1 +DW1 const_96 H12 C12 C17 H17 0.000 0.0 1 +DW1 const_sp2_sp2_5 C12 C13 C14 C16 0.000 0.0 1 +DW1 const_sp2_sp2_8 H13 C13 C14 H14 0.000 0.0 1 +DW1 const_sp2_sp2_9 C13 C14 C16 C17 0.000 0.0 1 +DW1 const_12 H14 C14 C16 H16 0.000 0.0 1 +DW1 const_13 C14 C16 C17 C12 0.000 0.0 1 +DW1 const_16 H16 C16 C17 H17 0.000 0.0 1 +DW1 const_97 C3 C7 N20 C6 0.000 0.0 1 +DW1 const_79 C5 C6 N20 C7 0.000 0.0 1 +DW1 const_81 C4 C5 C6 N20 0.000 0.0 1 +DW1 const_84 H5 C5 C6 H6 0.000 0.0 1 +DW1 const_85 C3 C4 C5 C6 0.000 0.0 1 +DW1 const_88 H4 C4 C5 H5 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DW1 plan-1 C12 0.020 -DW1 plan-1 C13 0.020 -DW1 plan-1 C17 0.020 -DW1 plan-1 H12 0.020 -DW1 plan-1 C14 0.020 -DW1 plan-1 C16 0.020 -DW1 plan-1 H14 0.020 -DW1 plan-1 H16 0.020 -DW1 plan-1 H17 0.020 -DW1 plan-2 N20 0.020 -DW1 plan-2 RU 0.020 -DW1 plan-2 C6 0.020 -DW1 plan-2 C7 0.020 -DW1 plan-2 C5 0.020 -DW1 plan-2 C4 0.020 -DW1 plan-2 H6 0.020 -DW1 plan-2 H5 0.020 -DW1 plan-2 C3 0.020 -DW1 plan-2 H4 0.020 -DW1 plan-2 C28 0.020 -DW1 plan-2 C27 0.020 -DW1 plan-2 C21 0.020 -DW1 plan-2 C29 0.020 -DW1 plan-2 N18 0.020 -DW1 plan-2 C2 0.020 -DW1 plan-2 C30 0.020 -DW1 plan-2 N19 0.020 -DW1 plan-2 C1 0.020 -DW1 plan-2 O8 0.020 -DW1 plan-2 HN19 0.020 -DW1 plan-2 O9 0.020 -DW1 plan-2 C22 0.020 -DW1 plan-2 C26 0.020 -DW1 plan-2 C25 0.020 -DW1 plan-2 C24 0.020 -DW1 plan-2 C23 0.020 -DW1 plan-2 H26 0.020 -DW1 plan-2 O15 0.020 -DW1 plan-2 H24 0.020 -DW1 plan-2 H23 0.020 +DW1 plan-1 C2 0.020 +DW1 plan-1 C21 0.020 +DW1 plan-1 C3 0.020 +DW1 plan-1 C4 0.020 +DW1 plan-1 C5 0.020 +DW1 plan-1 C6 0.020 +DW1 plan-1 C7 0.020 +DW1 plan-1 H4 0.020 +DW1 plan-1 H5 0.020 +DW1 plan-1 H6 0.020 +DW1 plan-1 N20 0.020 +DW1 plan-2 C22 0.020 +DW1 plan-2 C23 0.020 +DW1 plan-2 C24 0.020 +DW1 plan-2 C25 0.020 +DW1 plan-2 C26 0.020 +DW1 plan-2 C27 0.020 +DW1 plan-2 C28 0.020 +DW1 plan-2 H23 0.020 +DW1 plan-2 H24 0.020 +DW1 plan-2 H26 0.020 +DW1 plan-2 N18 0.020 +DW1 plan-2 O15 0.020 +DW1 plan-3 C1 0.020 +DW1 plan-3 C2 0.020 +DW1 plan-3 C21 0.020 +DW1 plan-3 C27 0.020 +DW1 plan-3 C28 0.020 +DW1 plan-3 C29 0.020 +DW1 plan-3 C3 0.020 +DW1 plan-3 C30 0.020 +DW1 plan-3 C4 0.020 +DW1 plan-3 C7 0.020 +DW1 plan-3 N18 0.020 +DW1 plan-3 N20 0.020 +DW1 plan-4 C12 0.020 +DW1 plan-4 C13 0.020 +DW1 plan-4 C14 0.020 +DW1 plan-4 C16 0.020 +DW1 plan-4 C17 0.020 +DW1 plan-4 H12 0.020 +DW1 plan-4 H13 0.020 +DW1 plan-4 H14 0.020 +DW1 plan-4 H16 0.020 +DW1 plan-4 H17 0.020 +DW1 plan-5 C29 0.020 +DW1 plan-5 C30 0.020 +DW1 plan-5 N19 0.020 +DW1 plan-5 O8 0.020 +DW1 plan-6 C1 0.020 +DW1 plan-6 C30 0.020 +DW1 plan-6 HN19 0.020 +DW1 plan-6 N19 0.020 +DW1 plan-7 C1 0.020 +DW1 plan-7 C2 0.020 +DW1 plan-7 N19 0.020 +DW1 plan-7 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DW1 ring-1 N20 YES +DW1 ring-1 C6 YES +DW1 ring-1 C5 YES +DW1 ring-1 C4 YES +DW1 ring-1 C7 YES +DW1 ring-1 C3 YES +DW1 ring-2 N18 NO +DW1 ring-2 C22 NO +DW1 ring-2 C27 NO +DW1 ring-2 C28 NO +DW1 ring-2 C21 NO +DW1 ring-3 C22 YES +DW1 ring-3 C27 YES +DW1 ring-3 C26 YES +DW1 ring-3 C25 YES +DW1 ring-3 C24 YES +DW1 ring-3 C23 YES +DW1 ring-4 C28 YES +DW1 ring-4 C21 YES +DW1 ring-4 C7 YES +DW1 ring-4 C3 YES +DW1 ring-4 C29 YES +DW1 ring-4 C2 YES +DW1 ring-5 C29 NO +DW1 ring-5 C2 NO +DW1 ring-5 C30 NO +DW1 ring-5 N19 NO +DW1 ring-5 C1 NO +DW1 ring-6 C12 YES +DW1 ring-6 C13 YES +DW1 ring-6 C14 YES +DW1 ring-6 C16 YES +DW1 ring-6 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DW1 acedrg 289 "dictionary generator" +DW1 acedrg_database 12 "data source" +DW1 rdkit 2019.09.1 "Chemoinformatics tool" +DW1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DW1 servalcat 0.4.62 'optimization tool' diff --git a/d/DW2.cif b/d/DW2.cif index 6650548002..8eaea35940 100644 --- a/d/DW2.cif +++ b/d/DW2.cif @@ -7,62 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DW2 DW2 'RU-PYRIDOCARBAZOLE-2 ' NON-POLYMER 44 31 . +DW2 DW2 RU-PYRIDOCARBAZOLE-2 NON-POLYMER 43 30 . data_comp_DW2 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DW2 O9 O O 0.000 -45.854 -1.333 -1.222 -DW2 C1 C CR5 0.000 -44.670 -1.599 -1.350 -DW2 C2 C CR56 0.000 -43.717 -1.755 -0.339 -DW2 C3 C CR66 0.000 -43.824 -1.676 1.077 -DW2 C4 C CR16 0.000 -44.965 -1.398 1.840 -DW2 H4 H H 0.000 -45.910 -1.202 1.348 -DW2 C5 C CR16 0.000 -44.886 -1.373 3.248 -DW2 H5 H H 0.000 -45.774 -1.161 3.831 -DW2 C6 C CR16 0.000 -43.663 -1.621 3.905 -DW2 H6 H H 0.000 -43.618 -1.617 4.987 -DW2 C7 C CR66 0.000 -42.659 -1.899 1.811 -DW2 N21 N NR6 0.000 -42.549 -1.863 3.182 -DW2 C22 C CR56 0.000 -41.502 -2.168 1.146 -DW2 N19 N NR5 0.000 -40.368 -2.383 1.861 -DW2 RU18 RU RU 0.000 -40.668 -2.320 3.892 -DW2 C17 C CH1 0.000 -39.700 -4.199 4.133 -DW2 H13 H H 0.000 -39.256 -4.805 3.331 -DW2 C16 C CH1 0.000 -41.008 -4.298 4.608 -DW2 H161 H H 0.000 -41.776 -4.993 4.239 -DW2 C14 C CH1 0.000 -41.157 -3.405 5.670 -DW2 H141 H H 0.000 -42.059 -3.272 6.284 -DW2 C13 C CH1 0.000 -39.940 -2.750 5.844 -DW2 H131 H H 0.000 -39.715 -2.009 6.623 -DW2 C12 C CH1 0.000 -39.038 -3.236 4.896 -DW2 H121 H H 0.000 -37.980 -2.953 4.805 -DW2 C10 C CSP 0.000 -39.997 -0.431 4.014 -DW2 O11 O O 0.000 -39.583 0.594 4.083 -DW2 N20 N NR15 0.000 -44.074 -1.762 -2.583 -DW2 H20 H H 0.000 -44.546 -1.688 -3.507 -DW2 C31 C CR5 0.000 -42.749 -2.039 -2.374 -DW2 O8 O O 0.000 -41.974 -2.240 -3.294 -DW2 C30 C CR56 0.000 -42.492 -2.040 -0.996 -DW2 C29 C CR56 0.000 -41.332 -2.249 -0.228 -DW2 C28 C CR56 0.000 -39.980 -2.537 -0.410 -DW2 C23 C CR56 0.000 -39.409 -2.622 0.875 -DW2 C24 C CR16 0.000 -38.063 -2.917 1.035 -DW2 H24 H H 0.000 -37.628 -2.985 2.024 -DW2 C25 C CR16 0.000 -37.280 -3.124 -0.100 -DW2 H25 H H 0.000 -36.227 -3.348 0.019 -DW2 C26 C CR6 0.000 -37.822 -3.049 -1.391 -DW2 O15 O OH1 0.000 -37.021 -3.237 -2.484 -DW2 H15 H H 0.000 -37.567 -3.282 -3.282 -DW2 C27 C CR16 0.000 -39.189 -2.747 -1.550 -DW2 H27 H H 0.000 -39.624 -2.678 -2.539 +DW2 RU18 RU18 RU RU 4.00 -40.686 -2.340 3.916 +DW2 O11 O11 O O 0 -39.972 1.022 3.923 +DW2 C10 C10 C C -2 -40.266 -0.364 3.901 +DW2 C12 C12 C CR15 0 -39.081 -3.315 5.009 +DW2 C13 C13 C CR15 0 -39.902 -2.615 5.923 +DW2 C14 C14 C CR15 0 -41.194 -3.182 5.873 +DW2 C16 C16 C CR15 0 -41.172 -4.232 4.931 +DW2 C17 C17 C CR15 -1 -39.872 -4.304 4.392 +DW2 N21 N21 N NRD6 0 -42.659 -1.937 3.286 +DW2 C6 C6 C CR16 0 -43.810 -1.689 3.896 +DW2 C5 C5 C CR16 0 -45.015 -1.433 3.228 +DW2 C4 C4 C CR16 0 -45.002 -1.439 1.859 +DW2 N19 N19 N NRD5 -1 -40.204 -2.465 1.865 +DW2 C23 C23 C CR56 0 -39.272 -2.667 0.838 +DW2 C28 C28 C CR56 0 -39.918 -2.532 -0.412 +DW2 C27 C27 C CR16 0 -39.181 -2.692 -1.585 +DW2 C26 C26 C CR6 0 -37.838 -2.979 -1.496 +DW2 C25 C25 C CR16 0 -37.211 -3.110 -0.249 +DW2 C24 C24 C CR16 0 -37.917 -2.956 0.920 +DW2 O15 O15 O OH1 0 -37.162 -3.126 -2.681 +DW2 C29 C29 C CR56 0 -41.301 -2.235 -0.114 +DW2 C22 C22 C CR56 0 -41.408 -2.209 1.261 +DW2 C7 C7 C CR66 0 -42.640 -1.944 1.925 +DW2 C3 C3 C CR66 0 -43.800 -1.698 1.170 +DW2 C30 C30 C CR56 0 -42.450 -1.991 -0.880 +DW2 C2 C2 C CR56 0 -43.685 -1.726 -0.257 +DW2 C31 C31 C CR5 0 -42.687 -1.944 -2.351 +DW2 O8 O8 O O 0 -41.899 -2.115 -3.266 +DW2 N20 N20 N NR15 0 -44.024 -1.659 -2.539 +DW2 C1 C1 C CR5 0 -44.691 -1.513 -1.334 +DW2 O9 O9 O O 0 -45.879 -1.259 -1.238 +DW2 H121 H121 H H 0 -38.172 -3.143 4.835 +DW2 H131 H131 H H 0 -39.634 -1.899 6.471 +DW2 H141 H141 H H 0 -41.938 -2.912 6.383 +DW2 H161 H161 H H 0 -41.900 -4.778 4.694 +DW2 H13 H13 H H 0 -39.578 -4.919 3.742 +DW2 H6 H6 H H 0 -43.816 -1.686 4.838 +DW2 H5 H5 H H 0 -45.807 -1.263 3.707 +DW2 H4 H4 H H 0 -45.791 -1.272 1.375 +DW2 H27 H27 H H 0 -39.594 -2.606 -2.419 +DW2 H25 H25 H H 0 -36.287 -3.307 -0.211 +DW2 H24 H24 H H 0 -37.493 -3.045 1.755 +DW2 H15 H15 H H 0 -36.334 -3.303 -2.534 +DW2 H20 H20 H H 0 -44.413 -1.578 -3.326 loop_ _chem_comp_tree.comp_id @@ -70,125 +72,174 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DW2 O9 n/a C1 START -DW2 C1 O9 N20 . -DW2 C2 C1 C3 . -DW2 C3 C2 C7 . -DW2 C4 C3 C5 . -DW2 H4 C4 . . -DW2 C5 C4 C6 . -DW2 H5 C5 . . -DW2 C6 C5 H6 . -DW2 H6 C6 . . -DW2 C7 C3 C22 . -DW2 N21 C7 . . -DW2 C22 C7 N19 . -DW2 N19 C22 RU18 . -DW2 RU18 N19 C10 . -DW2 C17 RU18 C12 . -DW2 H13 C17 . . -DW2 C16 C17 C14 . -DW2 H161 C16 . . -DW2 C14 C16 C13 . -DW2 H141 C14 . . -DW2 C13 C14 H131 . -DW2 H131 C13 . . -DW2 C12 C17 H121 . -DW2 H121 C12 . . -DW2 C10 RU18 O11 . -DW2 O11 C10 . . -DW2 N20 C1 C31 . -DW2 H20 N20 . . -DW2 C31 N20 C30 . -DW2 O8 C31 . . -DW2 C30 C31 C29 . -DW2 C29 C30 C28 . -DW2 C28 C29 C23 . -DW2 C23 C28 C24 . -DW2 C24 C23 C25 . -DW2 H24 C24 . . -DW2 C25 C24 C26 . -DW2 H25 C25 . . -DW2 C26 C25 C27 . -DW2 O15 C26 H15 . -DW2 H15 O15 . . -DW2 C27 C26 H27 . -DW2 H27 C27 . END -DW2 RU18 C12 . ADD -DW2 RU18 C13 . ADD -DW2 RU18 C14 . ADD -DW2 RU18 C16 . ADD -DW2 RU18 N21 . ADD -DW2 C12 C13 . ADD -DW2 N21 C6 . ADD -DW2 N19 C23 . ADD -DW2 C28 C27 . ADD -DW2 C29 C22 . ADD -DW2 C30 C2 . ADD +DW2 O9 n/a C1 START +DW2 C1 O9 N20 . +DW2 C2 C1 C3 . +DW2 C3 C2 C7 . +DW2 C4 C3 C5 . +DW2 H4 C4 . . +DW2 C5 C4 C6 . +DW2 H5 C5 . . +DW2 C6 C5 H6 . +DW2 H6 C6 . . +DW2 C7 C3 C22 . +DW2 N21 C7 . . +DW2 C22 C7 N19 . +DW2 N19 C22 RU18 . +DW2 RU18 N19 C10 . +DW2 C17 RU18 C12 . +DW2 H13 C17 . . +DW2 C16 C17 C14 . +DW2 H161 C16 . . +DW2 C14 C16 C13 . +DW2 H141 C14 . . +DW2 C13 C14 H131 . +DW2 H131 C13 . . +DW2 C12 C17 H121 . +DW2 H121 C12 . . +DW2 C10 RU18 O11 . +DW2 O11 C10 . . +DW2 N20 C1 C31 . +DW2 H20 N20 . . +DW2 C31 N20 C30 . +DW2 O8 C31 . . +DW2 C30 C31 C29 . +DW2 C29 C30 C28 . +DW2 C28 C29 C23 . +DW2 C23 C28 C24 . +DW2 C24 C23 C25 . +DW2 H24 C24 . . +DW2 C25 C24 C26 . +DW2 H25 C25 . . +DW2 C26 C25 C27 . +DW2 O15 C26 H15 . +DW2 H15 O15 . . +DW2 C27 C26 H27 . +DW2 H27 C27 . END +DW2 RU18 C12 . ADD +DW2 RU18 C13 . ADD +DW2 RU18 C14 . ADD +DW2 RU18 C16 . ADD +DW2 RU18 N21 . ADD +DW2 C12 C13 . ADD +DW2 N21 C6 . ADD +DW2 N19 C23 . ADD +DW2 C28 C27 . ADD +DW2 C29 C22 . ADD +DW2 C30 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DW2 O11 O(C) +DW2 C10 C(O) +DW2 C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DW2 N21 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +DW2 C6 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DW2 C5 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +DW2 C4 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW2 N19 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +DW2 C23 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +DW2 C28 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +DW2 C27 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +DW2 C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +DW2 C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +DW2 C24 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +DW2 O15 O(C[6a]C[6a]2)(H) +DW2 C29 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +DW2 C22 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +DW2 C7 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +DW2 C3 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +DW2 C30 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +DW2 C2 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +DW2 C31 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW2 O8 O(C[5]C[5,6a]N[5]) +DW2 N20 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +DW2 C1 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW2 O9 O(C[5]C[5,6a]N[5]) +DW2 H121 H(C[5a]C[5a]2) +DW2 H131 H(C[5a]C[5a]2) +DW2 H141 H(C[5a]C[5a]2) +DW2 H161 H(C[5a]C[5a]2) +DW2 H13 H(C[5a]C[5a]2) +DW2 H6 H(C[6a]C[6a]N[6a]) +DW2 H5 H(C[6a]C[6a]2) +DW2 H4 H(C[6a]C[6a,6a]C[6a]) +DW2 H27 H(C[6a]C[5a,6a]C[6a]) +DW2 H25 H(C[6a]C[6a]2) +DW2 H24 H(C[6a]C[5a,6a]C[6a]) +DW2 H15 H(OC[6a]) +DW2 H20 H(N[5]C[5]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DW2 O11 C10 triple 1.130 0.020 1.130 0.020 -DW2 C10 RU18 single 2.008 0.020 2.008 0.020 -DW2 RU18 C12 single 2.122 0.020 2.122 0.020 -DW2 RU18 C13 single 2.127 0.020 2.127 0.020 -DW2 RU18 C14 single 2.140 0.020 2.140 0.020 -DW2 RU18 C16 single 2.131 0.020 2.131 0.020 -DW2 C17 RU18 single 2.127 0.020 2.127 0.020 -DW2 RU18 N21 single 2.062 0.020 2.062 0.020 -DW2 RU18 N19 single 2.054 0.020 2.054 0.020 -DW2 C12 C13 double 1.524 0.020 1.524 0.020 -DW2 C12 C17 single 1.524 0.020 1.524 0.020 -DW2 C13 C14 single 1.524 0.020 1.524 0.020 -DW2 C14 C16 double 1.524 0.020 1.524 0.020 -DW2 C16 C17 single 1.524 0.020 1.524 0.020 -DW2 N21 C6 double 1.337 0.020 1.337 0.020 -DW2 N21 C7 single 1.410 0.020 1.410 0.020 -DW2 C6 C5 single 1.390 0.020 1.390 0.020 -DW2 H6 C6 single 1.082 0.013 0.975 0.010 -DW2 C5 C4 double 1.390 0.020 1.390 0.020 -DW2 H5 C5 single 1.082 0.013 0.975 0.010 -DW2 H4 C4 single 1.082 0.013 0.975 0.010 -DW2 N19 C23 single 1.337 0.020 1.337 0.020 -DW2 N19 C22 single 1.337 0.020 1.337 0.020 -DW2 C23 C28 double 1.490 0.020 1.490 0.020 -DW2 C24 C23 single 1.390 0.020 1.390 0.020 -DW2 C28 C27 single 1.390 0.020 1.390 0.020 -DW2 C28 C29 single 1.490 0.020 1.490 0.020 -DW2 C27 C26 double 1.390 0.020 1.390 0.020 -DW2 H27 C27 single 1.082 0.013 0.975 0.010 -DW2 C26 C25 single 1.390 0.020 1.390 0.020 -DW2 O15 C26 single 1.362 0.020 1.362 0.020 -DW2 C25 C24 double 1.390 0.020 1.390 0.020 -DW2 H25 C25 single 1.082 0.013 0.975 0.010 -DW2 H24 C24 single 1.082 0.013 0.975 0.010 -DW2 H15 O15 single 0.970 0.012 0.839 0.014 -DW2 C29 C22 double 1.490 0.020 1.490 0.020 -DW2 C29 C30 single 1.490 0.020 1.490 0.020 -DW2 C22 C7 single 1.390 0.020 1.390 0.020 -DW2 C7 C3 double 1.490 0.020 1.490 0.020 -DW2 C3 C2 single 1.390 0.020 1.390 0.020 -DW2 C4 C3 single 1.390 0.020 1.390 0.020 -DW2 C30 C2 double 1.490 0.020 1.490 0.020 -DW2 C30 C31 single 1.490 0.020 1.490 0.020 -DW2 C2 C1 single 1.490 0.020 1.490 0.020 -DW2 O8 C31 double 1.285 0.020 1.285 0.020 -DW2 C31 N20 single 1.340 0.020 1.340 0.020 -DW2 N20 C1 single 1.340 0.020 1.340 0.020 -DW2 H20 N20 single 1.016 0.010 0.899 0.007 -DW2 C1 O9 double 1.285 0.020 1.285 0.020 -DW2 H131 C13 single 1.089 0.010 0.989 0.005 -DW2 H141 C14 single 1.089 0.010 0.989 0.005 -DW2 H121 C12 single 1.089 0.010 0.989 0.005 -DW2 H161 C16 single 1.089 0.010 0.989 0.005 -DW2 H13 C17 single 1.089 0.010 0.989 0.005 +DW2 C10 RU18 SING n 2.02 0.17 2.02 0.17 +DW2 RU18 C12 SING n 2.18 0.02 2.18 0.02 +DW2 RU18 C13 SING n 2.17 0.02 2.17 0.02 +DW2 RU18 C14 SING n 2.19 0.03 2.19 0.03 +DW2 RU18 C16 SING n 2.22 0.05 2.22 0.05 +DW2 RU18 C17 SING n 2.17 0.02 2.17 0.02 +DW2 RU18 N21 SING n 2.09 0.09 2.09 0.09 +DW2 RU18 N19 SING n 2.09 0.09 2.09 0.09 +DW2 O11 C10 DOUBLE n 1.414 0.0200 1.414 0.0200 +DW2 C12 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 +DW2 C12 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +DW2 C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +DW2 C14 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +DW2 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +DW2 N21 C6 DOUBLE y 1.325 0.0100 1.325 0.0100 +DW2 N21 C7 SINGLE y 1.360 0.0100 1.360 0.0100 +DW2 C6 C5 SINGLE y 1.402 0.0103 1.402 0.0103 +DW2 C5 C4 DOUBLE y 1.371 0.0100 1.371 0.0100 +DW2 N19 C23 SINGLE y 1.409 0.0187 1.409 0.0187 +DW2 N19 C22 SINGLE y 1.371 0.0100 1.371 0.0100 +DW2 C23 C28 DOUBLE y 1.416 0.0120 1.416 0.0120 +DW2 C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 +DW2 C28 C27 SINGLE y 1.389 0.0200 1.389 0.0200 +DW2 C28 C29 SINGLE y 1.443 0.0100 1.443 0.0100 +DW2 C27 C26 DOUBLE y 1.376 0.0157 1.376 0.0157 +DW2 C26 C25 SINGLE y 1.401 0.0100 1.401 0.0100 +DW2 C26 O15 SINGLE n 1.369 0.0100 1.369 0.0100 +DW2 C25 C24 DOUBLE y 1.375 0.0100 1.375 0.0100 +DW2 C29 C22 SINGLE y 1.376 0.0100 1.376 0.0100 +DW2 C29 C30 DOUBLE y 1.398 0.0100 1.398 0.0100 +DW2 C22 C7 DOUBLE y 1.426 0.0134 1.426 0.0134 +DW2 C7 C3 SINGLE y 1.406 0.0111 1.406 0.0111 +DW2 C3 C2 DOUBLE y 1.426 0.0181 1.426 0.0181 +DW2 C4 C3 SINGLE y 1.410 0.0109 1.410 0.0109 +DW2 C30 C2 SINGLE y 1.401 0.0200 1.401 0.0200 +DW2 C30 C31 SINGLE n 1.483 0.0172 1.483 0.0172 +DW2 C2 C1 SINGLE n 1.486 0.0129 1.486 0.0129 +DW2 C31 O8 DOUBLE n 1.220 0.0100 1.220 0.0100 +DW2 C31 N20 SINGLE n 1.382 0.0147 1.382 0.0147 +DW2 N20 C1 SINGLE n 1.386 0.0106 1.386 0.0106 +DW2 C1 O9 DOUBLE n 1.219 0.0100 1.219 0.0100 +DW2 C12 H121 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C13 H131 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C14 H141 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C16 H161 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C17 H13 SINGLE n 1.085 0.0150 0.941 0.0156 +DW2 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +DW2 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +DW2 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +DW2 C27 H27 SINGLE n 1.085 0.0150 0.939 0.0173 +DW2 C25 H25 SINGLE n 1.085 0.0150 0.945 0.0140 +DW2 C24 H24 SINGLE n 1.085 0.0150 0.941 0.0169 +DW2 O15 H15 SINGLE n 0.966 0.0059 0.858 0.0200 +DW2 N20 H20 SINGLE n 1.013 0.0120 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -197,126 +248,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DW2 O9 C1 C2 108.000 3.000 -DW2 O9 C1 N20 108.000 3.000 -DW2 C2 C1 N20 108.000 3.000 -DW2 C1 C2 C3 120.000 3.000 -DW2 C1 C2 C30 108.000 3.000 -DW2 C3 C2 C30 120.000 3.000 -DW2 C2 C3 C4 120.000 3.000 -DW2 C2 C3 C7 120.000 3.000 -DW2 C4 C3 C7 120.000 3.000 -DW2 C3 C4 H4 120.000 3.000 -DW2 C3 C4 C5 120.000 3.000 -DW2 H4 C4 C5 120.000 3.000 -DW2 C4 C5 H5 120.000 3.000 -DW2 C4 C5 C6 120.000 3.000 -DW2 H5 C5 C6 120.000 3.000 -DW2 C5 C6 H6 120.000 3.000 -DW2 C5 C6 N21 120.000 3.000 -DW2 H6 C6 N21 120.000 3.000 -DW2 C3 C7 N21 120.000 3.000 -DW2 C3 C7 C22 120.000 3.000 -DW2 N21 C7 C22 120.000 3.000 -DW2 C7 N21 RU18 120.000 3.000 -DW2 C7 N21 C6 120.000 3.000 -DW2 RU18 N21 C6 120.000 3.000 -DW2 C7 C22 N19 120.000 3.000 -DW2 C7 C22 C29 120.000 3.000 -DW2 N19 C22 C29 108.000 3.000 -DW2 C22 N19 RU18 108.000 3.000 -DW2 C22 N19 C23 108.000 3.000 -DW2 RU18 N19 C23 108.000 3.000 -DW2 N19 RU18 C17 91.058 3.000 -DW2 N19 RU18 C10 92.299 3.000 -DW2 N19 RU18 C12 110.021 3.000 -DW2 N19 RU18 C13 148.338 3.000 -DW2 N19 RU18 C14 147.092 3.000 -DW2 N19 RU18 C16 109.092 3.000 -DW2 N19 RU18 N21 78.437 3.000 -DW2 C17 RU18 C10 132.210 3.000 -DW2 C12 RU18 C13 42.032 3.000 -DW2 C12 RU18 C14 64.121 3.000 -DW2 C13 RU18 C14 41.853 3.000 -DW2 C12 RU18 C16 64.084 3.000 -DW2 C13 RU18 C16 63.810 3.000 -DW2 C14 RU18 C16 41.816 3.000 -DW2 C12 RU18 N21 163.591 3.000 -DW2 C13 RU18 N21 132.299 3.000 -DW2 C14 RU18 N21 100.956 3.000 -DW2 C16 RU18 N21 100.130 3.000 -DW2 C17 RU18 C12 42.031 3.000 -DW2 C10 RU18 C12 96.928 3.000 -DW2 C17 RU18 C13 64.010 3.000 -DW2 C10 RU18 C13 91.149 3.000 -DW2 C17 RU18 C14 64.020 3.000 -DW2 C10 RU18 C14 120.190 3.000 -DW2 C17 RU18 C16 41.941 3.000 -DW2 C10 RU18 C16 154.956 3.000 -DW2 C17 RU18 N21 130.534 3.000 -DW2 C10 RU18 N21 96.733 3.000 -DW2 RU18 C17 H13 109.500 3.000 -DW2 RU18 C17 C16 69.153 3.000 -DW2 RU18 C17 C12 68.805 3.000 -DW2 H13 C17 C16 108.340 3.000 -DW2 H13 C17 C12 108.340 3.000 -DW2 C16 C17 C12 111.000 3.000 -DW2 C17 C16 H161 108.340 3.000 -DW2 C17 C16 C14 111.000 3.000 -DW2 C17 C16 RU18 68.906 3.000 -DW2 H161 C16 C14 108.340 3.000 -DW2 H161 C16 RU18 109.500 3.000 -DW2 C14 C16 RU18 69.396 3.000 -DW2 C16 C14 H141 108.340 3.000 -DW2 C16 C14 C13 111.000 3.000 -DW2 C16 C14 RU18 68.789 3.000 -DW2 H141 C14 C13 108.340 3.000 -DW2 H141 C14 RU18 109.500 3.000 -DW2 C13 C14 RU18 68.642 3.000 -DW2 C14 C13 H131 108.340 3.000 -DW2 C14 C13 RU18 69.505 3.000 -DW2 C14 C13 C12 111.000 3.000 -DW2 RU18 C13 C12 68.809 3.000 -DW2 H131 C13 RU18 109.500 3.000 -DW2 H131 C13 C12 108.340 3.000 -DW2 C17 C12 H121 108.340 3.000 -DW2 C17 C12 RU18 69.164 3.000 -DW2 C17 C12 C13 111.000 3.000 -DW2 RU18 C12 C13 69.159 3.000 -DW2 H121 C12 RU18 109.500 3.000 -DW2 H121 C12 C13 108.340 3.000 -DW2 RU18 C10 O11 180.000 3.000 -DW2 C1 N20 H20 126.000 3.000 -DW2 C1 N20 C31 108.000 3.000 -DW2 H20 N20 C31 126.000 3.000 -DW2 N20 C31 O8 108.000 3.000 -DW2 N20 C31 C30 108.000 3.000 -DW2 O8 C31 C30 108.000 3.000 -DW2 C31 C30 C29 108.000 3.000 -DW2 C31 C30 C2 108.000 3.000 -DW2 C29 C30 C2 120.000 3.000 -DW2 C30 C29 C28 120.000 3.000 -DW2 C30 C29 C22 120.000 3.000 -DW2 C28 C29 C22 120.000 3.000 -DW2 C29 C28 C23 120.000 3.000 -DW2 C29 C28 C27 120.000 3.000 -DW2 C23 C28 C27 120.000 3.000 -DW2 C28 C23 C24 120.000 3.000 -DW2 C28 C23 N19 108.000 3.000 -DW2 C24 C23 N19 132.000 3.000 -DW2 C23 C24 H24 120.000 3.000 -DW2 C23 C24 C25 120.000 3.000 -DW2 H24 C24 C25 120.000 3.000 -DW2 C24 C25 H25 120.000 3.000 -DW2 C24 C25 C26 120.000 3.000 -DW2 H25 C25 C26 120.000 3.000 -DW2 C25 C26 O15 120.000 3.000 -DW2 C25 C26 C27 120.000 3.000 -DW2 O15 C26 C27 120.000 3.000 -DW2 C26 O15 H15 109.470 3.000 -DW2 C26 C27 H27 120.000 3.000 -DW2 C26 C27 C28 120.000 3.000 -DW2 H27 C27 C28 120.000 3.000 +DW2 RU18 C10 O11 180.00 5.0 +DW2 C13 C12 C17 108.000 1.50 +DW2 C13 C12 H121 126.000 2.30 +DW2 C17 C12 H121 126.000 2.30 +DW2 C12 C13 C14 108.000 1.50 +DW2 C12 C13 H131 126.000 2.30 +DW2 C14 C13 H131 126.000 2.30 +DW2 C13 C14 C16 108.000 1.50 +DW2 C13 C14 H141 126.000 2.30 +DW2 C16 C14 H141 126.000 2.30 +DW2 C14 C16 C17 108.000 1.50 +DW2 C14 C16 H161 126.000 2.30 +DW2 C17 C16 H161 126.000 2.30 +DW2 C12 C17 C16 108.000 1.50 +DW2 C12 C17 H13 126.000 2.30 +DW2 C16 C17 H13 126.000 2.30 +DW2 C6 N21 C7 117.197 1.50 +DW2 N21 C6 C5 124.081 1.50 +DW2 N21 C6 H6 117.794 1.50 +DW2 C5 C6 H6 118.125 1.50 +DW2 C6 C5 C4 118.366 1.50 +DW2 C6 C5 H5 120.722 1.50 +DW2 C4 C5 H5 120.912 1.50 +DW2 C5 C4 C3 120.295 1.50 +DW2 C5 C4 H4 120.331 1.50 +DW2 C3 C4 H4 119.373 1.50 +DW2 C23 N19 C22 105.929 1.50 +DW2 N19 C23 C28 109.982 3.00 +DW2 N19 C23 C24 129.542 1.53 +DW2 C28 C23 C24 120.476 1.50 +DW2 C23 C28 C27 119.574 1.50 +DW2 C23 C28 C29 107.621 3.00 +DW2 C27 C28 C29 132.804 1.94 +DW2 C28 C27 C26 118.602 1.50 +DW2 C28 C27 H27 120.366 1.50 +DW2 C26 C27 H27 121.031 1.50 +DW2 C27 C26 C25 122.037 3.00 +DW2 C27 C26 O15 119.143 3.00 +DW2 C25 C26 O15 118.820 3.00 +DW2 C26 C25 C24 121.096 1.50 +DW2 C26 C25 H25 119.339 1.50 +DW2 C24 C25 H25 119.565 1.50 +DW2 C23 C24 C25 118.215 1.50 +DW2 C23 C24 H24 120.888 1.50 +DW2 C25 C24 H24 120.897 1.50 +DW2 C26 O15 H15 109.369 1.50 +DW2 C28 C29 C22 107.675 3.00 +DW2 C28 C29 C30 132.204 3.00 +DW2 C22 C29 C30 120.121 3.00 +DW2 N19 C22 C29 108.793 2.03 +DW2 N19 C22 C7 129.570 3.00 +DW2 C29 C22 C7 121.638 1.50 +DW2 N21 C7 C22 119.534 1.59 +DW2 N21 C7 C3 121.056 1.50 +DW2 C22 C7 C3 119.410 1.96 +DW2 C7 C3 C2 117.689 1.50 +DW2 C7 C3 C4 119.004 2.14 +DW2 C2 C3 C4 123.307 1.50 +DW2 C29 C30 C2 120.445 1.92 +DW2 C29 C30 C31 131.668 1.50 +DW2 C2 C30 C31 107.887 2.09 +DW2 C3 C2 C30 120.697 3.00 +DW2 C3 C2 C1 131.416 1.50 +DW2 C30 C2 C1 107.887 2.09 +DW2 C30 C31 O8 128.332 1.50 +DW2 C30 C31 N20 106.348 1.50 +DW2 O8 C31 N20 125.320 2.97 +DW2 C31 N20 C1 111.136 1.50 +DW2 C31 N20 H20 124.685 1.50 +DW2 C1 N20 H20 124.179 3.00 +DW2 C2 C1 N20 106.743 1.50 +DW2 C2 C1 O9 128.654 1.50 +DW2 N20 C1 O9 124.604 1.50 +DW2 C12 RU18 C16 62.926 1.646 +DW2 C12 RU18 C17 37.762 1.01 +DW2 C12 RU18 N21 155.421 4.255 +DW2 C12 RU18 N19 108.176 9.122 +DW2 C12 RU18 C10 106.542 7.808 +DW2 C12 RU18 C13 38.168 0.614 +DW2 C12 RU18 C14 63.629 1.188 +DW2 C16 RU18 C17 37.096 1.23 +DW2 C16 RU18 N21 98.504 6.305 +DW2 C16 RU18 N19 114.954 9.121 +DW2 C16 RU18 C10 151.259 5.806 +DW2 C16 RU18 C13 62.777 1.376 +DW2 C16 RU18 C14 37.621 1.137 +DW2 C17 RU18 N21 127.093 10.925 +DW2 C17 RU18 N19 94.902 3.031 +DW2 C17 RU18 C10 141.758 11.443 +DW2 C17 RU18 C13 62.95 1.233 +DW2 C17 RU18 C14 62.821 1.589 +DW2 N21 RU18 N19 83.369 7.324 +DW2 N21 RU18 C10 90.674 5.503 +DW2 N21 RU18 C13 131.173 11.682 +DW2 N21 RU18 C14 99.946 5.563 +DW2 N19 RU18 C10 90.674 5.503 +DW2 N19 RU18 C13 143.441 8.3 +DW2 N19 RU18 C14 150.734 10.451 +DW2 C10 RU18 C13 95.066 5.391 +DW2 C10 RU18 C14 117.29 10.609 +DW2 C13 RU18 C14 37.834 0.752 loop_ _chem_comp_tor.comp_id @@ -328,91 +360,186 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DW2 CONST_1 O9 C1 C2 C3 0.000 0.000 0 -DW2 CONST_2 C1 C2 C3 C7 179.454 0.000 0 -DW2 CONST_3 C2 C3 C4 C5 180.000 0.000 0 -DW2 CONST_4 C3 C4 C5 C6 0.000 0.000 0 -DW2 CONST_5 C4 C5 C6 N21 0.000 0.000 0 -DW2 CONST_6 C2 C3 C7 C22 0.350 0.000 0 -DW2 CONST_7 C3 C7 N21 RU18 180.000 0.000 0 -DW2 CONST_8 C7 N21 C6 C5 0.000 0.000 0 -DW2 CONST_9 C3 C7 C22 N19 179.903 0.000 0 -DW2 CONST_10 C7 C22 N19 RU18 0.000 0.000 0 -DW2 CONST_11 C22 N19 C23 C28 0.000 0.000 0 -DW2 var_1 C22 N19 RU18 C10 -99.166 20.000 1 -DW2 var_2 N19 RU18 C12 C17 -64.597 20.000 1 -DW2 var_3 N19 RU18 C13 C14 -121.614 20.000 1 -DW2 var_4 N19 RU18 C14 C16 6.894 20.000 1 -DW2 var_5 N19 RU18 C16 C17 65.952 20.000 1 -DW2 CONST_12 N19 RU18 N21 C7 3.058 0.000 0 -DW2 var_6 N19 RU18 C17 C12 121.911 20.000 1 -DW2 var_7 RU18 C17 C16 C14 -61.713 20.000 3 -DW2 var_8 C17 C16 C14 C13 0.316 20.000 3 -DW2 var_9 C16 C14 C13 RU18 61.145 20.000 3 -DW2 var_10 C17 C12 C13 C14 -0.117 20.000 3 -DW2 var_11 N19 RU18 C10 O11 -83.657 20.000 1 -DW2 CONST_13 O9 C1 N20 C31 180.000 0.000 0 -DW2 CONST_14 C1 N20 C31 C30 0.000 0.000 0 -DW2 CONST_15 N20 C31 C30 C29 180.000 0.000 0 -DW2 CONST_16 C31 C30 C2 C1 0.000 0.000 0 -DW2 CONST_17 C31 C30 C29 C28 0.000 0.000 0 -DW2 CONST_18 C30 C29 C22 C7 0.000 0.000 0 -DW2 CONST_19 C30 C29 C28 C23 180.000 0.000 0 -DW2 CONST_20 C29 C28 C27 C26 180.000 0.000 0 -DW2 CONST_21 C29 C28 C23 C24 180.000 0.000 0 -DW2 CONST_22 C28 C23 C24 C25 0.000 0.000 0 -DW2 CONST_23 C23 C24 C25 C26 0.000 0.000 0 -DW2 CONST_24 C24 C25 C26 C27 0.000 0.000 0 -DW2 var_12 C25 C26 O15 H15 171.755 20.000 1 -DW2 CONST_25 C25 C26 C27 C28 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DW2 chir_01 C12 RU18 C13 C17 negativ -DW2 chir_02 C13 RU18 C12 C14 positiv -DW2 chir_03 C14 RU18 C13 C16 positiv -DW2 chir_04 C16 RU18 C14 C17 positiv -DW2 chir_05 C17 RU18 C12 C16 negativ +DW2 const_85 C7 C3 C4 C5 0.000 0.0 1 +DW2 const_88 C2 C3 C4 H4 0.000 0.0 1 +DW2 const_33 C28 C23 N19 C22 0.000 0.0 1 +DW2 const_95 C29 C22 N19 C23 0.000 0.0 1 +DW2 const_35 N19 C23 C28 C29 0.000 0.0 1 +DW2 const_38 C24 C23 C28 C27 0.000 0.0 1 +DW2 const_97 C28 C23 C24 C25 0.000 0.0 1 +DW2 const_100 N19 C23 C24 H24 0.000 0.0 1 +DW2 const_59 C26 C27 C28 C23 0.000 0.0 1 +DW2 const_62 H27 C27 C28 C29 0.000 0.0 1 +DW2 const_39 C23 C28 C29 C22 0.000 0.0 1 +DW2 const_42 C27 C28 C29 C30 0.000 0.0 1 +DW2 const_63 C25 C26 C27 C28 0.000 0.0 1 +DW2 const_66 O15 C26 C27 H27 0.000 0.0 1 +DW2 const_67 C24 C25 C26 C27 0.000 0.0 1 +DW2 const_70 H25 C25 C26 O15 0.000 0.0 1 +DW2 sp2_sp2_101 C27 C26 O15 H15 180.000 5.0 2 +DW2 const_71 C23 C24 C25 C26 0.000 0.0 1 +DW2 const_74 H24 C24 C25 H25 0.000 0.0 1 +DW2 const_43 N19 C22 C29 C28 0.000 0.0 1 +DW2 const_46 C7 C22 C29 C30 0.000 0.0 1 +DW2 const_103 C22 C29 C30 C2 0.000 0.0 1 +DW2 const_106 C28 C29 C30 C31 0.000 0.0 1 +DW2 const_47 C29 C22 C7 C3 0.000 0.0 1 +DW2 const_50 N19 C22 C7 N21 0.000 0.0 1 +DW2 const_51 C2 C3 C7 C22 0.000 0.0 1 +DW2 const_54 C4 C3 C7 N21 0.000 0.0 1 +DW2 const_55 C30 C2 C3 C7 0.000 0.0 1 +DW2 const_58 C1 C2 C3 C4 0.000 0.0 1 +DW2 const_17 C3 C2 C30 C29 0.000 0.0 1 +DW2 const_20 C1 C2 C30 C31 0.000 0.0 1 +DW2 sp2_sp2_107 C2 C30 C31 N20 0.000 5.0 1 +DW2 sp2_sp2_110 C29 C30 C31 O8 0.000 5.0 1 +DW2 sp2_sp2_21 N20 C1 C2 C30 0.000 5.0 1 +DW2 sp2_sp2_24 O9 C1 C2 C3 0.000 5.0 1 +DW2 sp2_sp2_29 C30 C31 N20 C1 0.000 5.0 1 +DW2 sp2_sp2_32 O8 C31 N20 H20 0.000 5.0 1 +DW2 sp2_sp2_25 C2 C1 N20 C31 0.000 5.0 1 +DW2 sp2_sp2_28 O9 C1 N20 H20 0.000 5.0 1 +DW2 const_sp2_sp2_1 C17 C12 C13 C14 0.000 0.0 1 +DW2 const_sp2_sp2_4 H121 C12 C13 H131 0.000 0.0 1 +DW2 const_89 C13 C12 C17 C16 0.000 0.0 1 +DW2 const_92 H121 C12 C17 H13 0.000 0.0 1 +DW2 const_sp2_sp2_5 C12 C13 C14 C16 0.000 0.0 1 +DW2 const_sp2_sp2_8 H131 C13 C14 H141 0.000 0.0 1 +DW2 const_sp2_sp2_9 C13 C14 C16 C17 0.000 0.0 1 +DW2 const_12 H141 C14 C16 H161 0.000 0.0 1 +DW2 const_13 C14 C16 C17 C12 0.000 0.0 1 +DW2 const_16 H161 C16 C17 H13 0.000 0.0 1 +DW2 const_93 C3 C7 N21 C6 0.000 0.0 1 +DW2 const_75 C5 C6 N21 C7 0.000 0.0 1 +DW2 const_77 C4 C5 C6 N21 0.000 0.0 1 +DW2 const_80 H5 C5 C6 H6 0.000 0.0 1 +DW2 const_81 C3 C4 C5 C6 0.000 0.0 1 +DW2 const_84 H4 C4 C5 H5 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DW2 plan-1 N21 0.020 -DW2 plan-1 RU18 0.020 -DW2 plan-1 C6 0.020 -DW2 plan-1 C7 0.020 -DW2 plan-1 C5 0.020 -DW2 plan-1 C4 0.020 -DW2 plan-1 H6 0.020 -DW2 plan-1 H5 0.020 -DW2 plan-1 C3 0.020 -DW2 plan-1 H4 0.020 -DW2 plan-1 C29 0.020 -DW2 plan-1 C28 0.020 -DW2 plan-1 C22 0.020 -DW2 plan-1 C30 0.020 -DW2 plan-1 N19 0.020 -DW2 plan-1 C2 0.020 -DW2 plan-1 C31 0.020 -DW2 plan-1 N20 0.020 -DW2 plan-1 C1 0.020 -DW2 plan-1 O8 0.020 -DW2 plan-1 H20 0.020 -DW2 plan-1 O9 0.020 -DW2 plan-1 C23 0.020 -DW2 plan-1 C27 0.020 -DW2 plan-1 C26 0.020 -DW2 plan-1 C25 0.020 -DW2 plan-1 C24 0.020 -DW2 plan-1 H27 0.020 -DW2 plan-1 O15 0.020 -DW2 plan-1 H25 0.020 -DW2 plan-1 H24 0.020 +DW2 plan-1 C2 0.020 +DW2 plan-1 C22 0.020 +DW2 plan-1 C3 0.020 +DW2 plan-1 C4 0.020 +DW2 plan-1 C5 0.020 +DW2 plan-1 C6 0.020 +DW2 plan-1 C7 0.020 +DW2 plan-1 H4 0.020 +DW2 plan-1 H5 0.020 +DW2 plan-1 H6 0.020 +DW2 plan-1 N21 0.020 +DW2 plan-2 C22 0.020 +DW2 plan-2 C23 0.020 +DW2 plan-2 C24 0.020 +DW2 plan-2 C27 0.020 +DW2 plan-2 C28 0.020 +DW2 plan-2 C29 0.020 +DW2 plan-2 C30 0.020 +DW2 plan-2 C7 0.020 +DW2 plan-2 N19 0.020 +DW2 plan-3 C23 0.020 +DW2 plan-3 C24 0.020 +DW2 plan-3 C25 0.020 +DW2 plan-3 C26 0.020 +DW2 plan-3 C27 0.020 +DW2 plan-3 C28 0.020 +DW2 plan-3 C29 0.020 +DW2 plan-3 H24 0.020 +DW2 plan-3 H25 0.020 +DW2 plan-3 H27 0.020 +DW2 plan-3 N19 0.020 +DW2 plan-3 O15 0.020 +DW2 plan-4 C1 0.020 +DW2 plan-4 C2 0.020 +DW2 plan-4 C22 0.020 +DW2 plan-4 C28 0.020 +DW2 plan-4 C29 0.020 +DW2 plan-4 C3 0.020 +DW2 plan-4 C30 0.020 +DW2 plan-4 C31 0.020 +DW2 plan-4 C4 0.020 +DW2 plan-4 C7 0.020 +DW2 plan-4 N19 0.020 +DW2 plan-4 N21 0.020 +DW2 plan-5 C12 0.020 +DW2 plan-5 C13 0.020 +DW2 plan-5 C14 0.020 +DW2 plan-5 C16 0.020 +DW2 plan-5 C17 0.020 +DW2 plan-5 H121 0.020 +DW2 plan-5 H13 0.020 +DW2 plan-5 H131 0.020 +DW2 plan-5 H141 0.020 +DW2 plan-5 H161 0.020 +DW2 plan-6 C30 0.020 +DW2 plan-6 C31 0.020 +DW2 plan-6 N20 0.020 +DW2 plan-6 O8 0.020 +DW2 plan-7 C1 0.020 +DW2 plan-7 C31 0.020 +DW2 plan-7 H20 0.020 +DW2 plan-7 N20 0.020 +DW2 plan-8 C1 0.020 +DW2 plan-8 C2 0.020 +DW2 plan-8 N20 0.020 +DW2 plan-8 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DW2 ring-1 N21 YES +DW2 ring-1 C6 YES +DW2 ring-1 C5 YES +DW2 ring-1 C4 YES +DW2 ring-1 C7 YES +DW2 ring-1 C3 YES +DW2 ring-2 N19 YES +DW2 ring-2 C23 YES +DW2 ring-2 C28 YES +DW2 ring-2 C29 YES +DW2 ring-2 C22 YES +DW2 ring-3 C23 YES +DW2 ring-3 C28 YES +DW2 ring-3 C27 YES +DW2 ring-3 C26 YES +DW2 ring-3 C25 YES +DW2 ring-3 C24 YES +DW2 ring-4 C29 YES +DW2 ring-4 C22 YES +DW2 ring-4 C7 YES +DW2 ring-4 C3 YES +DW2 ring-4 C30 YES +DW2 ring-4 C2 YES +DW2 ring-5 C30 NO +DW2 ring-5 C2 NO +DW2 ring-5 C31 NO +DW2 ring-5 N20 NO +DW2 ring-5 C1 NO +DW2 ring-6 C12 YES +DW2 ring-6 C13 YES +DW2 ring-6 C14 YES +DW2 ring-6 C16 YES +DW2 ring-6 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DW2 acedrg 289 "dictionary generator" +DW2 acedrg_database 12 "data source" +DW2 rdkit 2019.09.1 "Chemoinformatics tool" +DW2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DW2 servalcat 0.4.62 'optimization tool' diff --git a/d/DWC.cif b/d/DWC.cif index 4831112b26..347bab7c29 100644 --- a/d/DWC.cif +++ b/d/DWC.cif @@ -7,58 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DWC DWC 'PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(' NON-POLYMER 40 31 . +DWC DWC "PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX" NON-POLYMER 43 30 . data_comp_DWC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DWC O8 O O 0.000 18.639 -37.550 2.679 -DWC C31 C CR5 0.000 19.232 -38.135 1.781 -DWC N20 N NR15 0.000 20.115 -39.153 2.031 -DWC HN20 H H 0.000 20.367 -39.529 2.967 -DWC C1 C CR5 0.000 20.612 -39.592 0.816 -DWC O9 O O 0.000 21.431 -40.526 0.720 -DWC C30 C CR56 0.000 19.172 -37.914 0.402 -DWC C2 C CR56 0.000 20.061 -38.848 -0.214 -DWC C29 C CR56 0.000 18.446 -37.006 -0.417 -DWC C22 C CR56 0.000 18.649 -37.145 -1.784 -DWC C7 C CR66 0.000 19.504 -38.047 -2.409 -DWC C3 C CR66 0.000 20.231 -38.935 -1.628 -DWC C28 C CR56 0.000 17.527 -35.968 -0.291 -DWC C27 C CR16 0.000 16.897 -35.365 0.812 -DWC H27 H H 0.000 17.103 -35.710 1.818 -DWC C26 C CR6 0.000 15.988 -34.299 0.589 -DWC O15 O OH1 0.000 15.362 -33.685 1.644 -DWC HO15 H H 0.000 15.998 -33.540 2.359 -DWC C25 C CR16 0.000 15.704 -33.894 -0.738 -DWC H25 H H 0.000 15.022 -33.070 -0.905 -DWC C24 C CR16 0.000 16.282 -34.531 -1.835 -DWC H24 H H 0.000 16.013 -34.244 -2.844 -DWC C23 C CR56 0.000 17.214 -35.545 -1.610 -DWC N19 N NR5 0.000 17.939 -36.271 -2.545 -DWC OS OS OS 0.000 18.233 -36.554 -4.619 -DWC C10 C CSP 0.000 19.500 -35.179 -4.711 -DWC O11 O O 1.000 20.260 -34.371 -4.788 -DWC C12 C CH1 0.000 16.641 -35.570 -5.768 -DWC H12 H H 0.000 16.378 -34.504 -5.726 -DWC C13 C C 0.000 17.573 -36.175 -6.677 -DWC C14 C C 0.000 17.577 -37.591 -6.456 -DWC C16 C C 0.000 16.639 -37.866 -5.401 -DWC C17 C C 0.000 16.057 -36.612 -4.980 -DWC N21 N NR6 1.000 19.551 -37.958 -3.803 -DWC C6 C CR16 0.000 20.335 -38.834 -4.470 -DWC H6 H H 0.000 20.360 -38.823 -5.553 -DWC C5 C CR16 0.000 21.120 -39.762 -3.756 -DWC H5 H H 0.000 21.773 -40.438 -4.294 -DWC C4 C CR16 0.000 21.064 -39.820 -2.345 -DWC H4 H H 0.000 21.663 -40.547 -1.811 +DWC OS OS OS OS 3.00 18.107 -36.644 -4.675 +DWC O9 O9 O O 0 21.406 -40.552 0.717 +DWC C1 C1 C CR5 0 20.604 -39.635 0.764 +DWC C2 C2 C CR56 0 20.030 -38.833 -0.350 +DWC C3 C3 C CR66 0 20.233 -38.888 -1.766 +DWC C4 C4 C CR16 0 21.095 -39.802 -2.406 +DWC C5 C5 C CR16 0 21.223 -39.776 -3.769 +DWC C6 C6 C CR16 0 20.477 -38.827 -4.481 +DWC C7 C7 C CR66 0 19.526 -37.973 -2.564 +DWC N21 N21 N NRD6 0 19.655 -37.952 -3.919 +DWC C22 C22 C CR56 0 18.648 -37.038 -1.955 +DWC N19 N19 N NRD5 -1 17.903 -36.096 -2.616 +DWC C17 C17 C CR15 0 16.316 -36.588 -4.829 +DWC C16 C16 C CR15 0 16.849 -37.862 -5.151 +DWC C14 C14 C CR15 0 17.840 -37.682 -6.148 +DWC C13 C13 C CR15 0 17.921 -36.297 -6.441 +DWC C12 C12 C CR15 -1 16.979 -35.621 -5.626 +DWC C10 C10 C C -1 19.722 -35.312 -4.414 +DWC O11 O11 O O 1 20.801 -34.415 -4.239 +DWC N20 N20 N NR15 0 20.051 -39.147 1.936 +DWC C31 C31 C CR5 0 19.176 -38.106 1.694 +DWC O8 O8 O O 0 18.569 -37.516 2.570 +DWC C30 C30 C CR56 0 19.150 -37.890 0.219 +DWC C29 C29 C CR56 0 18.452 -36.984 -0.592 +DWC C28 C28 C CR56 0 17.503 -35.918 -0.360 +DWC C23 C23 C CR56 0 17.187 -35.394 -1.636 +DWC C24 C24 C CR16 0 16.292 -34.343 -1.780 +DWC C25 C25 C CR16 0 15.713 -33.818 -0.649 +DWC C26 C26 C CR6 0 16.014 -34.326 0.621 +DWC O15 O15 O OH1 0 15.380 -33.728 1.681 +DWC C27 C27 C CR16 0 16.904 -35.371 0.774 +DWC H4 H4 H H 0 21.580 -40.424 -1.894 +DWC H5 H5 H H 0 21.793 -40.377 -4.216 +DWC H6 H6 H H 0 20.563 -38.808 -5.419 +DWC H17 H17 H H 0 15.641 -36.415 -4.196 +DWC H16 H16 H H 0 16.589 -38.682 -4.771 +DWC H14 H14 H H 0 18.354 -38.362 -6.547 +DWC H13 H13 H H 0 18.498 -35.897 -7.068 +DWC H12 H12 H H 0 16.821 -34.694 -5.615 +DWC HN20 HN20 H H 0 20.240 -39.466 2.736 +DWC H24 H24 H H 0 16.086 -33.999 -2.631 +DWC H25 H25 H H 0 15.101 -33.103 -0.728 +DWC HO15 HO15 H H 0 15.619 -34.097 2.421 +DWC H27 H27 H H 0 17.104 -35.709 1.622 loop_ _chem_comp_tree.comp_id @@ -66,117 +72,170 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DWC O8 n/a C31 START -DWC C31 O8 C30 . -DWC N20 C31 C1 . -DWC HN20 N20 . . -DWC C1 N20 O9 . -DWC O9 C1 . . -DWC C30 C31 C29 . -DWC C2 C30 . . -DWC C29 C30 C28 . -DWC C22 C29 C7 . -DWC C7 C22 C3 . -DWC C3 C7 . . -DWC C28 C29 C27 . -DWC C27 C28 C26 . -DWC H27 C27 . . -DWC C26 C27 C25 . -DWC O15 C26 HO15 . -DWC HO15 O15 . . -DWC C25 C26 C24 . -DWC H25 C25 . . -DWC C24 C25 C23 . -DWC H24 C24 . . -DWC C23 C24 N19 . -DWC N19 C23 OS . -DWC OS N19 N21 . -DWC C10 OS O11 . -DWC O11 C10 . . -DWC C12 OS C17 . -DWC H12 C12 . . -DWC C13 C12 C14 . -DWC C14 C13 C16 . -DWC C16 C14 . . -DWC C17 C12 . . -DWC N21 OS C6 . -DWC C6 N21 C5 . -DWC H6 C6 . . -DWC C5 C6 C4 . -DWC H5 C5 . . -DWC C4 C5 H4 . -DWC H4 C4 . END -DWC C1 C2 . ADD -DWC C2 C3 . ADD -DWC C3 C4 . ADD -DWC C7 N21 . ADD -DWC C22 N19 . ADD -DWC OS C17 . ADD -DWC OS C16 . ADD -DWC OS C14 . ADD -DWC OS C13 . ADD -DWC C17 C16 . ADD -DWC C28 C23 . ADD +DWC O8 n/a C31 START +DWC C31 O8 C30 . +DWC N20 C31 C1 . +DWC HN20 N20 . . +DWC C1 N20 O9 . +DWC O9 C1 . . +DWC C30 C31 C29 . +DWC C2 C30 . . +DWC C29 C30 C28 . +DWC C22 C29 C7 . +DWC C7 C22 C3 . +DWC C3 C7 . . +DWC C28 C29 C27 . +DWC C27 C28 C26 . +DWC H27 C27 . . +DWC C26 C27 C25 . +DWC O15 C26 HO15 . +DWC HO15 O15 . . +DWC C25 C26 C24 . +DWC H25 C25 . . +DWC C24 C25 C23 . +DWC H24 C24 . . +DWC C23 C24 N19 . +DWC N19 C23 OS . +DWC OS N19 N21 . +DWC C10 OS O11 . +DWC O11 C10 . . +DWC C12 OS C17 . +DWC H12 C12 . . +DWC C13 C12 C14 . +DWC C14 C13 C16 . +DWC C16 C14 . . +DWC C17 C12 . . +DWC N21 OS C6 . +DWC C6 N21 C5 . +DWC H6 C6 . . +DWC C5 C6 C4 . +DWC H5 C5 . . +DWC C4 C5 H4 . +DWC H4 C4 . END +DWC C1 C2 . ADD +DWC C2 C3 . ADD +DWC C3 C4 . ADD +DWC C7 N21 . ADD +DWC C22 N19 . ADD +DWC OS C17 . ADD +DWC OS C16 . ADD +DWC OS C14 . ADD +DWC OS C13 . ADD +DWC C17 C16 . ADD +DWC C28 C23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DWC O9 O(C[5]C[5,6a]N[5]) +DWC C1 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DWC C2 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +DWC C3 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +DWC C4 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DWC C5 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +DWC C6 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +DWC C7 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +DWC N21 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +DWC C22 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +DWC N19 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +DWC C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +DWC C10 C(O) +DWC O11 O(C) +DWC N20 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +DWC C31 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DWC O8 O(C[5]C[5,6a]N[5]) +DWC C30 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +DWC C29 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +DWC C28 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +DWC C23 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +DWC C24 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +DWC C25 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +DWC C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +DWC O15 O(C[6a]C[6a]2)(H) +DWC C27 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +DWC H4 H(C[6a]C[6a,6a]C[6a]) +DWC H5 H(C[6a]C[6a]2) +DWC H6 H(C[6a]C[6a]N[6a]) +DWC H17 H(C[5a]C[5a]2) +DWC H16 H(C[5a]C[5a]2) +DWC H14 H(C[5a]C[5a]2) +DWC H13 H(C[5a]C[5a]2) +DWC H12 H(C[5a]C[5a]2) +DWC HN20 H(N[5]C[5]2) +DWC H24 H(C[6a]C[5a,6a]C[6a]) +DWC H25 H(C[6a]C[6a]2) +DWC HO15 H(OC[6a]) +DWC H27 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DWC C14 C13 double 1.330 0.020 1.330 0.020 -DWC C13 C12 single 1.500 0.020 1.500 0.020 -DWC OS C13 single 2.194 0.020 2.194 0.020 -DWC C16 C14 single 1.460 0.020 1.460 0.020 -DWC OS C14 single 2.209 0.020 2.209 0.020 -DWC C17 C12 single 1.500 0.020 1.500 0.020 -DWC C12 OS single 2.196 0.020 2.196 0.020 -DWC C17 C16 double 1.330 0.020 1.330 0.020 -DWC OS C16 single 2.208 0.020 2.208 0.020 -DWC OS C17 single 2.207 0.020 2.207 0.020 -DWC O11 C10 triple 1.130 0.020 1.130 0.020 -DWC C10 OS single 1.872 0.020 1.872 0.020 -DWC N21 OS single 2.091 0.020 2.091 0.020 -DWC OS N19 single 2.114 0.020 2.114 0.020 -DWC C6 N21 double 1.337 0.020 1.337 0.020 -DWC C5 C6 single 1.390 0.020 1.390 0.020 -DWC C7 N21 single 1.410 0.020 1.410 0.020 -DWC C4 C5 double 1.390 0.020 1.390 0.020 -DWC C22 N19 single 1.337 0.020 1.337 0.020 -DWC N19 C23 single 1.337 0.020 1.337 0.020 -DWC C7 C22 double 1.390 0.020 1.390 0.020 -DWC C3 C7 single 1.490 0.020 1.490 0.020 -DWC C3 C4 single 1.390 0.020 1.390 0.020 -DWC C23 C24 double 1.390 0.020 1.390 0.020 -DWC C24 C25 single 1.390 0.020 1.390 0.020 -DWC C22 C29 single 1.490 0.020 1.490 0.020 -DWC C2 C3 double 1.390 0.020 1.390 0.020 -DWC C28 C23 single 1.490 0.020 1.490 0.020 -DWC C25 C26 double 1.390 0.020 1.390 0.020 -DWC C28 C29 single 1.490 0.020 1.490 0.020 -DWC C29 C30 double 1.490 0.020 1.490 0.020 -DWC C27 C28 double 1.390 0.020 1.390 0.020 -DWC C2 C30 single 1.490 0.020 1.490 0.020 -DWC C1 C2 single 1.490 0.020 1.490 0.020 -DWC C30 C31 single 1.490 0.020 1.490 0.020 -DWC C26 C27 single 1.390 0.020 1.390 0.020 -DWC O15 C26 single 1.362 0.020 1.362 0.020 -DWC O9 C1 double 1.285 0.020 1.285 0.020 -DWC C1 N20 single 1.340 0.020 1.340 0.020 -DWC N20 C31 single 1.340 0.020 1.340 0.020 -DWC C31 O8 double 1.285 0.020 1.285 0.020 -DWC H4 C4 single 1.082 0.013 0.975 0.010 -DWC H5 C5 single 1.082 0.013 0.975 0.010 -DWC H6 C6 single 1.082 0.013 0.975 0.010 -DWC H12 C12 single 1.089 0.010 0.989 0.005 -DWC HN20 N20 single 1.016 0.010 0.899 0.007 -DWC H24 C24 single 1.082 0.013 0.975 0.010 -DWC H25 C25 single 1.082 0.013 0.975 0.010 -DWC HO15 O15 single 0.970 0.012 0.839 0.014 -DWC H27 C27 single 1.082 0.013 0.975 0.010 +DWC C13 OS SING n 2.11 0.14 2.11 0.14 +DWC C14 OS SING n 2.11 0.14 2.11 0.14 +DWC C12 OS SING n 2.11 0.14 2.11 0.14 +DWC C16 OS SING n 2.11 0.14 2.11 0.14 +DWC C17 OS SING n 2.11 0.14 2.11 0.14 +DWC C10 OS SING n 2.11 0.14 2.11 0.14 +DWC OS N21 SING n 2.06 0.08 2.06 0.08 +DWC OS N19 SING n 2.06 0.08 2.06 0.08 +DWC C14 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 +DWC C13 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +DWC C16 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +DWC C17 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +DWC C17 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +DWC C10 O11 TRIPLE n 1.414 0.0200 1.414 0.0200 +DWC C6 N21 DOUBLE y 1.325 0.0100 1.325 0.0100 +DWC C5 C6 SINGLE y 1.402 0.0103 1.402 0.0103 +DWC C7 N21 SINGLE y 1.360 0.0100 1.360 0.0100 +DWC C4 C5 DOUBLE y 1.371 0.0100 1.371 0.0100 +DWC C22 N19 SINGLE y 1.371 0.0100 1.371 0.0100 +DWC N19 C23 SINGLE y 1.409 0.0187 1.409 0.0187 +DWC C7 C22 DOUBLE y 1.426 0.0134 1.426 0.0134 +DWC C3 C7 SINGLE y 1.406 0.0111 1.406 0.0111 +DWC C3 C4 SINGLE y 1.410 0.0109 1.410 0.0109 +DWC C23 C24 SINGLE y 1.388 0.0100 1.388 0.0100 +DWC C24 C25 DOUBLE y 1.375 0.0100 1.375 0.0100 +DWC C22 C29 SINGLE y 1.376 0.0100 1.376 0.0100 +DWC C2 C3 DOUBLE y 1.426 0.0181 1.426 0.0181 +DWC C28 C23 DOUBLE y 1.416 0.0120 1.416 0.0120 +DWC C25 C26 SINGLE y 1.401 0.0100 1.401 0.0100 +DWC C29 C28 SINGLE y 1.443 0.0100 1.443 0.0100 +DWC C30 C29 DOUBLE y 1.398 0.0100 1.398 0.0100 +DWC C28 C27 SINGLE y 1.389 0.0200 1.389 0.0200 +DWC C2 C30 SINGLE y 1.401 0.0200 1.401 0.0200 +DWC C1 C2 SINGLE n 1.486 0.0129 1.486 0.0129 +DWC C31 C30 SINGLE n 1.483 0.0172 1.483 0.0172 +DWC C26 C27 DOUBLE y 1.376 0.0157 1.376 0.0157 +DWC C26 O15 SINGLE n 1.369 0.0100 1.369 0.0100 +DWC O9 C1 DOUBLE n 1.219 0.0100 1.219 0.0100 +DWC C1 N20 SINGLE n 1.386 0.0106 1.386 0.0106 +DWC N20 C31 SINGLE n 1.382 0.0147 1.382 0.0147 +DWC C31 O8 DOUBLE n 1.220 0.0100 1.220 0.0100 +DWC C4 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +DWC C5 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +DWC C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +DWC C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC C13 H13 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC C12 H12 SINGLE n 1.085 0.0150 0.941 0.0156 +DWC N20 HN20 SINGLE n 1.013 0.0120 0.881 0.0200 +DWC C24 H24 SINGLE n 1.085 0.0150 0.941 0.0169 +DWC C25 H25 SINGLE n 1.085 0.0150 0.945 0.0140 +DWC O15 HO15 SINGLE n 0.966 0.0059 0.858 0.0200 +DWC C27 H27 SINGLE n 1.085 0.0150 0.939 0.0173 loop_ _chem_comp_angle.comp_id @@ -185,114 +244,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DWC O8 C31 N20 108.000 3.000 -DWC O8 C31 C30 108.000 3.000 -DWC N20 C31 C30 108.000 3.000 -DWC C31 N20 HN20 126.000 3.000 -DWC C31 N20 C1 108.000 3.000 -DWC HN20 N20 C1 126.000 3.000 -DWC N20 C1 O9 108.000 3.000 -DWC N20 C1 C2 108.000 3.000 -DWC O9 C1 C2 108.000 3.000 -DWC C31 C30 C2 108.000 3.000 -DWC C31 C30 C29 108.000 3.000 -DWC C2 C30 C29 120.000 3.000 -DWC C30 C2 C1 108.000 3.000 -DWC C30 C2 C3 120.000 3.000 -DWC C1 C2 C3 120.000 3.000 -DWC C30 C29 C22 120.000 3.000 -DWC C30 C29 C28 120.000 3.000 -DWC C22 C29 C28 120.000 3.000 -DWC C29 C22 C7 120.000 3.000 -DWC C29 C22 N19 108.000 3.000 -DWC C7 C22 N19 120.000 3.000 -DWC C22 C7 C3 120.000 3.000 -DWC C22 C7 N21 120.000 3.000 -DWC C3 C7 N21 120.000 3.000 -DWC C7 C3 C2 120.000 3.000 -DWC C7 C3 C4 120.000 3.000 -DWC C2 C3 C4 120.000 3.000 -DWC C29 C28 C27 120.000 3.000 -DWC C29 C28 C23 120.000 3.000 -DWC C27 C28 C23 120.000 3.000 -DWC C28 C27 H27 120.000 3.000 -DWC C28 C27 C26 120.000 3.000 -DWC H27 C27 C26 120.000 3.000 -DWC C27 C26 O15 120.000 3.000 -DWC C27 C26 C25 120.000 3.000 -DWC O15 C26 C25 120.000 3.000 -DWC C26 O15 HO15 109.470 3.000 -DWC C26 C25 H25 120.000 3.000 -DWC C26 C25 C24 120.000 3.000 -DWC H25 C25 C24 120.000 3.000 -DWC C25 C24 H24 120.000 3.000 -DWC C25 C24 C23 120.000 3.000 -DWC H24 C24 C23 120.000 3.000 -DWC C24 C23 N19 132.000 3.000 -DWC C24 C23 C28 120.000 3.000 -DWC N19 C23 C28 108.000 3.000 -DWC C23 N19 OS 108.000 3.000 -DWC C23 N19 C22 108.000 3.000 -DWC OS N19 C22 108.000 3.000 -DWC N19 OS C10 120.000 3.000 -DWC N19 OS C12 120.000 3.000 -DWC N19 OS N21 120.000 3.000 -DWC N19 OS C17 120.000 3.000 -DWC N19 OS C16 120.000 3.000 -DWC N19 OS C14 120.000 3.000 -DWC N19 OS C13 120.000 3.000 -DWC C10 OS C12 120.000 3.000 -DWC C10 OS N21 120.000 3.000 -DWC C12 OS N21 120.000 3.000 -DWC C17 OS C16 35.072 3.000 -DWC C17 OS C14 120.000 3.000 -DWC C16 OS C14 38.605 3.000 -DWC C17 OS C13 120.000 3.000 -DWC C16 OS C13 120.000 3.000 -DWC C14 OS C13 35.159 3.000 -DWC C10 OS C17 120.000 3.000 -DWC C12 OS C17 39.839 3.000 -DWC N21 OS C17 120.000 3.000 -DWC C10 OS C16 120.000 3.000 -DWC C12 OS C16 120.000 3.000 -DWC N21 OS C16 120.000 3.000 -DWC C10 OS C14 120.000 3.000 -DWC C12 OS C14 120.000 3.000 -DWC N21 OS C14 120.000 3.000 -DWC C10 OS C13 120.000 3.000 -DWC C12 OS C13 39.956 3.000 -DWC N21 OS C13 120.000 3.000 -DWC OS C10 O11 180.000 3.000 -DWC OS C12 H12 109.500 3.000 -DWC OS C12 C13 69.954 3.000 -DWC OS C12 C17 70.454 3.000 -DWC H12 C12 C13 108.810 3.000 -DWC H12 C12 C17 108.810 3.000 -DWC C13 C12 C17 111.000 3.000 -DWC C12 C13 C14 120.000 3.000 -DWC C12 C13 OS 70.090 3.000 -DWC C14 C13 OS 73.033 3.000 -DWC C13 C14 C16 120.000 3.000 -DWC C13 C14 OS 71.808 3.000 -DWC C16 C14 OS 70.642 3.000 -DWC C14 C16 OS 70.752 3.000 -DWC C14 C16 C17 120.000 3.000 -DWC OS C16 C17 72.417 3.000 -DWC C12 C17 OS 69.707 3.000 -DWC C12 C17 C16 120.000 3.000 -DWC OS C17 C16 72.511 3.000 -DWC OS N21 C6 120.000 3.000 -DWC OS N21 C7 120.000 3.000 -DWC C6 N21 C7 120.000 3.000 -DWC N21 C6 H6 120.000 3.000 -DWC N21 C6 C5 120.000 3.000 -DWC H6 C6 C5 120.000 3.000 -DWC C6 C5 H5 120.000 3.000 -DWC C6 C5 C4 120.000 3.000 -DWC H5 C5 C4 120.000 3.000 -DWC C5 C4 H4 120.000 3.000 -DWC C5 C4 C3 120.000 3.000 -DWC H4 C4 C3 120.000 3.000 +DWC OS C10 O11 180.00 5.0 +DWC C2 C1 O9 128.654 1.50 +DWC C2 C1 N20 106.743 1.50 +DWC O9 C1 N20 124.604 1.50 +DWC C3 C2 C30 120.697 3.00 +DWC C3 C2 C1 131.416 1.50 +DWC C30 C2 C1 107.887 2.09 +DWC C7 C3 C4 119.004 2.14 +DWC C7 C3 C2 117.689 1.50 +DWC C4 C3 C2 123.307 1.50 +DWC C5 C4 C3 120.295 1.50 +DWC C5 C4 H4 120.331 1.50 +DWC C3 C4 H4 119.373 1.50 +DWC C6 C5 C4 118.366 1.50 +DWC C6 C5 H5 120.722 1.50 +DWC C4 C5 H5 120.912 1.50 +DWC N21 C6 C5 124.081 1.50 +DWC N21 C6 H6 117.794 1.50 +DWC C5 C6 H6 118.125 1.50 +DWC N21 C7 C22 119.534 1.59 +DWC N21 C7 C3 121.056 1.50 +DWC C22 C7 C3 119.410 1.96 +DWC C6 N21 C7 117.197 1.50 +DWC N19 C22 C7 129.570 3.00 +DWC N19 C22 C29 108.793 2.03 +DWC C7 C22 C29 121.638 1.50 +DWC C22 N19 C23 105.929 1.50 +DWC C12 C17 C16 108.000 1.50 +DWC C12 C17 H17 126.000 2.30 +DWC C16 C17 H17 126.000 2.30 +DWC C14 C16 C17 108.000 1.50 +DWC C14 C16 H16 126.000 2.30 +DWC C17 C16 H16 126.000 2.30 +DWC C13 C14 C16 108.000 1.50 +DWC C13 C14 H14 126.000 2.30 +DWC C16 C14 H14 126.000 2.30 +DWC C14 C13 C12 108.000 1.50 +DWC C14 C13 H13 126.000 2.30 +DWC C12 C13 H13 126.000 2.30 +DWC C13 C12 C17 108.000 1.50 +DWC C13 C12 H12 126.000 2.30 +DWC C17 C12 H12 126.000 2.30 +DWC C1 N20 C31 111.136 1.50 +DWC C1 N20 HN20 124.179 3.00 +DWC C31 N20 HN20 124.685 1.50 +DWC C30 C31 N20 106.348 1.50 +DWC C30 C31 O8 128.332 1.50 +DWC N20 C31 O8 125.320 2.97 +DWC C29 C30 C2 120.445 1.92 +DWC C29 C30 C31 131.668 1.50 +DWC C2 C30 C31 107.887 2.09 +DWC C22 C29 C28 107.675 3.00 +DWC C22 C29 C30 120.121 3.00 +DWC C28 C29 C30 132.204 3.00 +DWC C23 C28 C29 107.621 3.00 +DWC C23 C28 C27 119.574 1.50 +DWC C29 C28 C27 132.804 1.94 +DWC N19 C23 C24 129.542 1.53 +DWC N19 C23 C28 109.982 3.00 +DWC C24 C23 C28 120.476 1.50 +DWC C23 C24 C25 118.215 1.50 +DWC C23 C24 H24 120.888 1.50 +DWC C25 C24 H24 120.897 1.50 +DWC C24 C25 C26 121.096 1.50 +DWC C24 C25 H25 119.565 1.50 +DWC C26 C25 H25 119.339 1.50 +DWC C25 C26 C27 122.037 3.00 +DWC C25 C26 O15 118.820 3.00 +DWC C27 C26 O15 119.143 3.00 +DWC C26 O15 HO15 109.369 1.50 +DWC C28 C27 C26 118.602 1.50 +DWC C28 C27 H27 120.366 1.50 +DWC C26 C27 H27 121.031 1.50 +DWC C16 OS C14 49.116 5.0 +DWC C16 OS C13 84.521 5.0 +DWC C16 OS C12 84.523 5.0 +DWC C16 OS N21 99.522 5.0 +DWC C16 OS N19 110.212 5.0 +DWC C16 OS C17 49.119 5.0 +DWC C16 OS C10 171.521 5.0 +DWC C14 OS C13 49.119 5.0 +DWC C14 OS C12 84.521 5.0 +DWC C14 OS N21 92.478 5.0 +DWC C14 OS N19 154.756 5.0 +DWC C14 OS C17 84.52 5.0 +DWC C14 OS C10 123.523 5.0 +DWC C13 OS C12 49.116 5.0 +DWC C13 OS N21 123.523 5.0 +DWC C13 OS N19 154.756 5.0 +DWC C13 OS C17 84.52 5.0 +DWC C13 OS C10 92.478 5.0 +DWC C12 OS N21 171.521 5.0 +DWC C12 OS N19 110.212 5.0 +DWC C12 OS C17 49.119 5.0 +DWC C12 OS C10 99.522 5.0 +DWC N21 OS N19 75.522 5.0 +DWC N21 OS C17 138.591 5.0 +DWC N21 OS C10 75.521 5.0 +DWC N19 OS C17 90.0 5.0 +DWC N19 OS C10 75.522 5.0 +DWC C17 OS C10 138.591 5.0 loop_ _chem_comp_tor.comp_id @@ -304,95 +356,186 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DWC CONST_1 O8 C31 N20 C1 180.000 0.000 0 -DWC CONST_2 C31 N20 C1 O9 180.000 0.000 0 -DWC CONST_3 N20 C1 C2 C30 0.000 0.000 0 -DWC CONST_4 O8 C31 C30 C29 0.000 0.000 0 -DWC CONST_5 C31 C30 C2 C1 0.000 0.000 0 -DWC CONST_6 C30 C2 C3 C7 1.041 0.000 0 -DWC CONST_7 C31 C30 C29 C28 0.000 0.000 0 -DWC CONST_8 C30 C29 C22 C7 0.000 0.000 0 -DWC CONST_9 C29 C22 N19 C23 0.000 0.000 0 -DWC CONST_10 C29 C22 C7 C3 1.271 0.000 0 -DWC CONST_11 C22 C7 N21 OS 0.000 0.000 0 -DWC CONST_12 C22 C7 C3 C2 -0.797 0.000 0 -DWC CONST_13 C7 C3 C4 C5 0.000 0.000 0 -DWC CONST_14 C30 C29 C28 C27 0.000 0.000 0 -DWC CONST_15 C29 C28 C23 C24 180.000 0.000 0 -DWC CONST_16 C29 C28 C27 C26 180.000 0.000 0 -DWC CONST_17 C28 C27 C26 C25 0.000 0.000 0 -DWC var_1 C27 C26 O15 HO15 42.870 20.000 1 -DWC CONST_18 C27 C26 C25 C24 0.000 0.000 0 -DWC CONST_19 C26 C25 C24 C23 0.000 0.000 0 -DWC CONST_20 C25 C24 C23 N19 180.000 0.000 0 -DWC CONST_21 C24 C23 N19 OS 0.000 0.000 0 -DWC CONST_22 C23 N19 OS N21 -178.676 0.000 0 -DWC var_2 N19 OS C17 C12 122.627 20.000 1 -DWC var_3 N19 OS C16 C14 -175.319 20.000 1 -DWC var_4 N19 OS C14 C13 125.487 20.000 1 -DWC var_5 N19 OS C13 C12 -2.631 20.000 1 -DWC var_6 N19 OS C10 O11 164.220 20.000 1 -DWC var_7 N19 OS C12 C17 -64.113 20.000 1 -DWC var_8 OS C12 C13 C14 61.990 20.000 3 -DWC var_9 C12 C13 C14 C16 0.014 20.000 1 -DWC CONST_23 C13 C14 C16 OS -61.313 0.000 0 -DWC var_10 C12 C17 C16 C14 -0.331 20.000 1 -DWC CONST_24 N19 OS N21 C6 177.935 0.000 0 -DWC CONST_25 OS N21 C6 C5 180.000 0.000 0 -DWC CONST_26 N21 C6 C5 C4 0.000 0.000 0 -DWC CONST_27 C6 C5 C4 C3 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DWC chir_01 C12 OS C17 C13 positiv +DWC const_35 C28 C23 N19 C22 0.000 0.0 1 +DWC const_93 C14 C16 C17 C12 0.000 0.0 1 +DWC const_96 H16 C16 C17 H17 0.000 0.0 1 +DWC const_sp2_sp2_1 C13 C12 C17 C16 0.000 0.0 1 +DWC const_sp2_sp2_4 H12 C12 C17 H17 0.000 0.0 1 +DWC const_13 C13 C14 C16 C17 0.000 0.0 1 +DWC const_16 H14 C14 C16 H16 0.000 0.0 1 +DWC const_sp2_sp2_9 C12 C13 C14 C16 0.000 0.0 1 +DWC const_12 H13 C13 C14 H14 0.000 0.0 1 +DWC const_sp2_sp2_5 C17 C12 C13 C14 0.000 0.0 1 +DWC const_sp2_sp2_8 H12 C12 C13 H13 0.000 0.0 1 +DWC sp2_sp2_29 C30 C31 N20 C1 0.000 5.0 1 +DWC sp2_sp2_32 O8 C31 N20 HN20 0.000 5.0 1 +DWC sp2_sp2_25 C2 C30 C31 N20 0.000 5.0 1 +DWC sp2_sp2_28 C29 C30 C31 O8 0.000 5.0 1 +DWC sp2_sp2_107 C2 C1 N20 C31 0.000 5.0 1 +DWC sp2_sp2_110 O9 C1 N20 HN20 0.000 5.0 1 +DWC sp2_sp2_17 N20 C1 C2 C30 0.000 5.0 1 +DWC sp2_sp2_20 O9 C1 C2 C3 0.000 5.0 1 +DWC const_61 C22 C29 C30 C2 0.000 0.0 1 +DWC const_64 C28 C29 C30 C31 0.000 0.0 1 +DWC const_41 C23 C28 C29 C22 0.000 0.0 1 +DWC const_44 C27 C28 C29 C30 0.000 0.0 1 +DWC const_37 N19 C23 C28 C29 0.000 0.0 1 +DWC const_40 C24 C23 C28 C27 0.000 0.0 1 +DWC const_101 C26 C27 C28 C23 0.000 0.0 1 +DWC const_104 H27 C27 C28 C29 0.000 0.0 1 +DWC const_65 C28 C23 C24 C25 0.000 0.0 1 +DWC const_68 N19 C23 C24 H24 0.000 0.0 1 +DWC const_69 C23 C24 C25 C26 0.000 0.0 1 +DWC const_72 H24 C24 C25 H25 0.000 0.0 1 +DWC const_73 C24 C25 C26 C27 0.000 0.0 1 +DWC const_76 H25 C25 C26 O15 0.000 0.0 1 +DWC sp2_sp2_105 C25 C26 O15 HO15 180.000 5.0 2 +DWC const_77 C25 C26 C27 C28 0.000 0.0 1 +DWC const_80 O15 C26 C27 H27 0.000 0.0 1 +DWC const_21 C3 C2 C30 C29 0.000 0.0 1 +DWC const_24 C1 C2 C30 C31 0.000 0.0 1 +DWC const_45 C30 C2 C3 C7 0.000 0.0 1 +DWC const_48 C1 C2 C3 C4 0.000 0.0 1 +DWC const_97 C7 C3 C4 C5 0.000 0.0 1 +DWC const_100 C2 C3 C4 H4 0.000 0.0 1 +DWC const_49 C4 C3 C7 N21 0.000 0.0 1 +DWC const_52 C2 C3 C7 C22 0.000 0.0 1 +DWC const_89 C3 C4 C5 C6 0.000 0.0 1 +DWC const_92 H4 C4 C5 H5 0.000 0.0 1 +DWC const_85 C4 C5 C6 N21 0.000 0.0 1 +DWC const_88 H5 C5 C6 H6 0.000 0.0 1 +DWC const_83 C5 C6 N21 C7 0.000 0.0 1 +DWC const_81 C3 C7 N21 C6 0.000 0.0 1 +DWC const_53 C29 C22 C7 C3 0.000 0.0 1 +DWC const_56 N19 C22 C7 N21 0.000 0.0 1 +DWC const_33 C29 C22 N19 C23 0.000 0.0 1 +DWC const_57 N19 C22 C29 C28 0.000 0.0 1 +DWC const_60 C7 C22 C29 C30 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DWC plan-1 C1 0.020 -DWC plan-1 O9 0.020 -DWC plan-1 C2 0.020 -DWC plan-1 N20 0.020 -DWC plan-1 C31 0.020 -DWC plan-1 C3 0.020 -DWC plan-1 C30 0.020 -DWC plan-1 C4 0.020 -DWC plan-1 C7 0.020 -DWC plan-1 C5 0.020 -DWC plan-1 C6 0.020 -DWC plan-1 N21 0.020 -DWC plan-1 H4 0.020 -DWC plan-1 H5 0.020 -DWC plan-1 H6 0.020 -DWC plan-1 C22 0.020 -DWC plan-1 OS 0.020 -DWC plan-1 N19 0.020 -DWC plan-1 C29 0.020 -DWC plan-1 C23 0.020 -DWC plan-1 HN20 0.020 -DWC plan-1 O8 0.020 -DWC plan-1 C28 0.020 -DWC plan-1 C27 0.020 -DWC plan-1 C24 0.020 -DWC plan-1 C25 0.020 -DWC plan-1 C26 0.020 -DWC plan-1 H24 0.020 -DWC plan-1 H25 0.020 -DWC plan-1 O15 0.020 -DWC plan-1 H27 0.020 -DWC plan-2 C17 0.020 -DWC plan-2 OS 0.020 -DWC plan-2 C16 0.020 -DWC plan-2 C12 0.020 -DWC plan-3 C14 0.020 -DWC plan-3 OS 0.020 -DWC plan-3 C16 0.020 -DWC plan-3 C13 0.020 +DWC plan-1 C22 0.020 +DWC plan-1 C23 0.020 +DWC plan-1 C24 0.020 +DWC plan-1 C27 0.020 +DWC plan-1 C28 0.020 +DWC plan-1 C29 0.020 +DWC plan-1 C30 0.020 +DWC plan-1 C7 0.020 +DWC plan-1 N19 0.020 +DWC plan-2 C12 0.020 +DWC plan-2 C13 0.020 +DWC plan-2 C14 0.020 +DWC plan-2 C16 0.020 +DWC plan-2 C17 0.020 +DWC plan-2 H12 0.020 +DWC plan-2 H13 0.020 +DWC plan-2 H14 0.020 +DWC plan-2 H16 0.020 +DWC plan-2 H17 0.020 +DWC plan-3 C1 0.020 +DWC plan-3 C2 0.020 +DWC plan-3 C22 0.020 +DWC plan-3 C28 0.020 +DWC plan-3 C29 0.020 +DWC plan-3 C3 0.020 +DWC plan-3 C30 0.020 +DWC plan-3 C31 0.020 +DWC plan-3 C4 0.020 +DWC plan-3 C7 0.020 +DWC plan-3 N19 0.020 +DWC plan-3 N21 0.020 +DWC plan-4 C23 0.020 +DWC plan-4 C24 0.020 +DWC plan-4 C25 0.020 +DWC plan-4 C26 0.020 +DWC plan-4 C27 0.020 +DWC plan-4 C28 0.020 +DWC plan-4 C29 0.020 +DWC plan-4 H24 0.020 +DWC plan-4 H25 0.020 +DWC plan-4 H27 0.020 +DWC plan-4 N19 0.020 +DWC plan-4 O15 0.020 +DWC plan-5 C2 0.020 +DWC plan-5 C22 0.020 +DWC plan-5 C3 0.020 +DWC plan-5 C4 0.020 +DWC plan-5 C5 0.020 +DWC plan-5 C6 0.020 +DWC plan-5 C7 0.020 +DWC plan-5 H4 0.020 +DWC plan-5 H5 0.020 +DWC plan-5 H6 0.020 +DWC plan-5 N21 0.020 +DWC plan-6 C1 0.020 +DWC plan-6 C2 0.020 +DWC plan-6 N20 0.020 +DWC plan-6 O9 0.020 +DWC plan-7 C1 0.020 +DWC plan-7 C31 0.020 +DWC plan-7 HN20 0.020 +DWC plan-7 N20 0.020 +DWC plan-8 C30 0.020 +DWC plan-8 C31 0.020 +DWC plan-8 N20 0.020 +DWC plan-8 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DWC ring-1 C22 YES +DWC ring-1 N19 YES +DWC ring-1 C29 YES +DWC ring-1 C28 YES +DWC ring-1 C23 YES +DWC ring-2 C17 YES +DWC ring-2 C16 YES +DWC ring-2 C14 YES +DWC ring-2 C13 YES +DWC ring-2 C12 YES +DWC ring-3 C1 NO +DWC ring-3 C2 NO +DWC ring-3 N20 NO +DWC ring-3 C31 NO +DWC ring-3 C30 NO +DWC ring-4 C2 YES +DWC ring-4 C3 YES +DWC ring-4 C7 YES +DWC ring-4 C22 YES +DWC ring-4 C30 YES +DWC ring-4 C29 YES +DWC ring-5 C28 YES +DWC ring-5 C23 YES +DWC ring-5 C24 YES +DWC ring-5 C25 YES +DWC ring-5 C26 YES +DWC ring-5 C27 YES +DWC ring-6 C3 YES +DWC ring-6 C4 YES +DWC ring-6 C5 YES +DWC ring-6 C6 YES +DWC ring-6 C7 YES +DWC ring-6 N21 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DWC acedrg 290 "dictionary generator" +DWC acedrg_database 12 "data source" +DWC rdkit 2019.09.1 "Chemoinformatics tool" +DWC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +DWC servalcat 0.4.62 'optimization tool' diff --git a/e/E3D.cif b/e/E3D.cif new file mode 100644 index 0000000000..b8d5761f61 --- /dev/null +++ b/e/E3D.cif @@ -0,0 +1,250 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +E3D E3D dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium NON-POLYMER 23 13 . + +data_comp_E3D + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +E3D RU1 RU1 RU RU 3.00 9.192 -9.177 -5.175 +E3D C1 C1 C CSP -1 9.146 -8.202 -6.837 +E3D C2 C2 C CH3 0 7.614 -6.725 -5.431 +E3D C3 C3 C CH3 0 11.483 -8.238 -7.856 +E3D C4 C4 C CR56 0 9.423 -6.900 -8.611 +E3D C5 C5 C CR56 0 8.289 -6.455 -7.903 +E3D C6 C6 C CR16 0 7.405 -5.530 -8.458 +E3D C7 C7 C CR16 0 7.702 -5.073 -9.731 +E3D C8 C8 C CR16 0 8.825 -5.514 -10.431 +E3D C9 C9 C CR16 0 9.708 -6.434 -9.894 +E3D N1 N1 N NH0 0 10.062 -7.805 -7.767 +E3D N2 N2 N NH0 1 8.324 -7.125 -6.681 +E3D CL1 CL1 CL CL -1 10.346 -11.063 -5.943 +E3D CL2 CL2 CL CL -1 7.242 -10.345 -5.731 +E3D H1 H1 H H 0 7.395 -7.517 -4.915 +E3D H2 H2 H H 0 6.798 -6.251 -5.657 +E3D H3 H3 H H 0 8.189 -6.145 -4.904 +E3D H4 H4 H H 0 11.809 -8.465 -6.970 +E3D H5 H5 H H 0 12.019 -7.517 -8.224 +E3D H6 H6 H H 0 11.549 -9.016 -8.434 +E3D H7 H7 H H 0 6.647 -5.228 -7.992 +E3D H8 H8 H H 0 7.127 -4.447 -10.134 +E3D H9 H9 H H 0 8.988 -5.178 -11.294 +E3D H10 H10 H H 0 10.464 -6.726 -10.371 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E3D C1 C[5](N[5]C[5,6a]C)2{2|C<3>} +E3D C2 C(N[5]C[5,6a]C[5])(H)3 +E3D C3 C(N[5]C[5,6a]C[5])(H)3 +E3D C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +E3D C5 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +E3D C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +E3D C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +E3D C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +E3D C9 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +E3D N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +E3D N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +E3D CL1 Cl +E3D CL2 Cl +E3D H1 H(CN[5]HH) +E3D H2 H(CN[5]HH) +E3D H3 H(CN[5]HH) +E3D H4 H(CN[5]HH) +E3D H5 H(CN[5]HH) +E3D H6 H(CN[5]HH) +E3D H7 H(C[6a]C[5,6a]C[6a]) +E3D H8 H(C[6a]C[6a]2) +E3D H9 H(C[6a]C[6a]2) +E3D H10 H(C[6a]C[5,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +E3D C1 RU1 SING n 1.9 0.05 1.9 0.05 +E3D CL1 RU1 SING n 2.34 0.01 2.34 0.01 +E3D CL2 RU1 SING n 2.34 0.01 2.34 0.01 +E3D C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 +E3D C7 C8 DOUBLE y 1.394 0.0142 1.394 0.0142 +E3D C4 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 +E3D C6 C7 SINGLE y 1.384 0.0100 1.384 0.0100 +E3D C4 C5 SINGLE y 1.410 0.0117 1.410 0.0117 +E3D C4 N1 SINGLE n 1.391 0.0100 1.391 0.0100 +E3D C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 +E3D C3 N1 SINGLE n 1.483 0.0200 1.483 0.0200 +E3D C5 N2 SINGLE n 1.391 0.0100 1.391 0.0100 +E3D C1 N1 SINGLE n 1.362 0.0113 1.362 0.0113 +E3D C1 N2 DOUBLE n 1.362 0.0113 1.362 0.0113 +E3D C2 N2 SINGLE n 1.483 0.0200 1.483 0.0200 +E3D C2 H1 SINGLE n 1.092 0.0100 0.971 0.0160 +E3D C2 H2 SINGLE n 1.092 0.0100 0.971 0.0160 +E3D C2 H3 SINGLE n 1.092 0.0100 0.971 0.0160 +E3D C3 H4 SINGLE n 1.092 0.0100 0.971 0.0160 +E3D C3 H5 SINGLE n 1.092 0.0100 0.971 0.0160 +E3D C3 H6 SINGLE n 1.092 0.0100 0.971 0.0160 +E3D C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 +E3D C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 +E3D C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 +E3D C9 H10 SINGLE n 1.085 0.0150 0.940 0.0114 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +E3D N1 C1 N2 106.078 3.00 +E3D N2 C2 H1 109.437 1.50 +E3D N2 C2 H2 109.437 1.50 +E3D N2 C2 H3 109.437 1.50 +E3D H1 C2 H2 109.440 1.50 +E3D H1 C2 H3 109.440 1.50 +E3D H2 C2 H3 109.440 1.50 +E3D N1 C3 H4 109.437 1.50 +E3D N1 C3 H5 109.437 1.50 +E3D N1 C3 H6 109.437 1.50 +E3D H4 C3 H5 109.440 1.50 +E3D H4 C3 H6 109.440 1.50 +E3D H5 C3 H6 109.440 1.50 +E3D C9 C4 C5 121.734 1.50 +E3D C9 C4 N1 129.965 3.00 +E3D C5 C4 N1 108.300 3.00 +E3D C4 C5 C6 121.734 1.50 +E3D C4 C5 N2 108.300 3.00 +E3D C6 C5 N2 129.965 3.00 +E3D C7 C6 C5 116.544 1.50 +E3D C7 C6 H7 121.614 1.50 +E3D C5 C6 H7 121.842 1.50 +E3D C8 C7 C6 121.722 1.50 +E3D C8 C7 H8 119.293 1.50 +E3D C6 C7 H8 118.985 1.50 +E3D C9 C8 C7 121.722 1.50 +E3D C9 C8 H9 118.985 1.50 +E3D C7 C8 H9 119.293 1.50 +E3D C8 C9 C4 116.544 1.50 +E3D C8 C9 H10 121.614 1.50 +E3D C4 C9 H10 121.842 1.50 +E3D C4 N1 C3 124.613 2.32 +E3D C4 N1 C1 108.661 3.00 +E3D C3 N1 C1 126.726 3.00 +E3D C5 N2 C1 108.661 3.00 +E3D C5 N2 C2 124.613 2.32 +E3D C1 N2 C2 126.726 3.00 +E3D CL1 RU1 C1 90.0 5.0 +E3D CL1 RU1 CL2 90.0 5.0 +E3D C1 RU1 CL2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +E3D other_tor_4 N1 C1 N2 C2 180.000 20.0 1 +E3D other_tor_2 N2 C1 N1 C3 180.000 20.0 1 +E3D sp2_sp3_7 C5 N2 C2 H1 150.000 20.0 6 +E3D sp2_sp3_1 C4 N1 C3 H4 150.000 20.0 6 +E3D const_sp2_sp2_5 C9 C4 C5 C6 0.000 0.0 1 +E3D const_sp2_sp2_8 N1 C4 C5 N2 0.000 0.0 1 +E3D const_13 C5 C4 C9 C8 0.000 0.0 1 +E3D const_16 N1 C4 C9 H10 0.000 0.0 1 +E3D sp2_sp2_1 C5 C4 N1 C1 0.000 5.0 1 +E3D sp2_sp2_4 C9 C4 N1 C3 0.000 5.0 1 +E3D sp2_sp2_9 C4 C5 N2 C1 0.000 5.0 1 +E3D sp2_sp2_12 C6 C5 N2 C2 0.000 5.0 1 +E3D const_29 C4 C5 C6 C7 0.000 0.0 1 +E3D const_32 N2 C5 C6 H7 0.000 0.0 1 +E3D const_25 C5 C6 C7 C8 0.000 0.0 1 +E3D const_28 H7 C6 C7 H8 0.000 0.0 1 +E3D const_21 C6 C7 C8 C9 0.000 0.0 1 +E3D const_24 H8 C7 C8 H9 0.000 0.0 1 +E3D const_17 C7 C8 C9 C4 0.000 0.0 1 +E3D const_20 H9 C8 C9 H10 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +E3D plan-1 C4 0.020 +E3D plan-1 C5 0.020 +E3D plan-1 C6 0.020 +E3D plan-1 C7 0.020 +E3D plan-1 C8 0.020 +E3D plan-1 C9 0.020 +E3D plan-1 H10 0.020 +E3D plan-1 H7 0.020 +E3D plan-1 H8 0.020 +E3D plan-1 H9 0.020 +E3D plan-1 N1 0.020 +E3D plan-1 N2 0.020 +E3D plan-2 C1 0.020 +E3D plan-2 C3 0.020 +E3D plan-2 C4 0.020 +E3D plan-2 N1 0.020 +E3D plan-3 C1 0.020 +E3D plan-3 C2 0.020 +E3D plan-3 C5 0.020 +E3D plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E3D ring-1 C1 NO +E3D ring-1 C4 NO +E3D ring-1 C5 NO +E3D ring-1 N1 NO +E3D ring-1 N2 NO +E3D ring-2 C4 YES +E3D ring-2 C5 YES +E3D ring-2 C6 YES +E3D ring-2 C7 YES +E3D ring-2 C8 YES +E3D ring-2 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E3D acedrg 289 "dictionary generator" +E3D acedrg_database 12 "data source" +E3D rdkit 2019.09.1 "Chemoinformatics tool" +E3D servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +E3D servalcat 0.4.62 'optimization tool' diff --git a/e/E43.cif b/e/E43.cif new file mode 100644 index 0000000000..6d04bfe0b8 --- /dev/null +++ b/e/E43.cif @@ -0,0 +1,675 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +E43 E43 e43 NON-POLYMER 1 1 '.' + +data_comp_E43 +_chem_comp.id E43 +_chem_comp.name 12-POLYTUNGSTATE +_chem_comp.type NON-POLYMER +_chem_comp.formula "H2 O40 W12" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 6 +_chem_comp.pdbx_initial_date 2013-07-05 +_chem_comp.pdbx_modified_date 2014-09-05 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 2848.072 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code E43 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 4BVO +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +E43 O1 O1 O O 0 1 N N N N N N -24.114 -22.336 2.257 O1 E43 1 +E43 W1 W1 W W 0 1 N N N N N N -25.128 -21.298 1.249 W1 E43 2 +E43 O2 O2 O O 0 1 N N N N N N -26.647 -23.680 -2.295 O2 E43 3 +E43 W2 W2 W W 0 1 N N N N N N -26.553 -22.073 -1.576 W2 E43 4 +E43 O3 O3 O O 0 1 N N N N N N -29.623 -21.551 1.887 O3 E43 5 +E43 W3 W3 W W 0 1 N N N N N N -28.337 -20.777 0.979 W3 E43 6 +E43 O4 O4 O O 0 1 N N N N N N -27.906 -14.829 -3.867 O4 E43 7 +E43 W4 W4 W W 0 1 N N N N N N -27.555 -16.267 -2.911 W4 E43 8 +E43 O5 O5 O O 0 1 N N N N N N -28.459 -20.160 -5.236 O5 E43 9 +E43 W5 W5 W W 0 1 N N N N N N -27.878 -19.435 -3.735 W5 E43 10 +E43 O6 O6 O O 0 1 N N N N N N -31.410 -18.017 -1.065 O6 E43 11 +E43 W6 W6 W W 0 1 N N N N N N -29.651 -18.208 -1.190 W6 E43 12 +E43 O7 O7 O O 0 1 N N N N N N -23.166 -15.439 -3.348 O7 E43 13 +E43 W7 W7 W W 0 1 N N N N N N -24.006 -16.715 -2.526 W7 E43 14 +E43 O8 O8 O O 0 1 N N N N N N -20.992 -19.272 -0.276 O8 E43 15 +E43 W8 W8 W W 0 1 N N N N N N -22.745 -19.083 -0.523 W8 E43 16 +E43 O9 O9 O O 0 1 N N N N N N -23.480 -20.789 -4.616 O9 E43 17 +E43 W9 W9 W W 0 1 N N N N N N -24.252 -19.928 -3.294 W9 E43 18 +E43 O10 O10 O O 0 1 N N N N N N -23.919 -17.499 3.785 O10 E43 19 +E43 W10 W10 W W 0 1 N N N N N N -24.758 -17.670 2.256 W10 E43 20 +E43 O11 O11 O O 0 1 N N N N N N -25.686 -13.607 0.232 O11 E43 21 +E43 W11 W11 W W 0 1 N N N N N N -25.867 -15.334 0.273 W11 E43 22 +E43 O12 O12 O O 0 1 N N N N N N -29.218 -16.807 3.112 O12 E43 23 +E43 W12 W12 W W 0 1 N N N N N N -27.984 -17.255 1.912 W12 E43 24 +E43 O13 O13 O O 0 1 N N N N N N -23.908 -18.070 -3.876 O13 E43 25 +E43 O14 O14 O O 0 1 N N N N N N -27.364 -15.467 1.477 O14 E43 26 +E43 O15 O15 O O 0 1 N N N N N N -22.637 -17.105 -1.231 O15 E43 27 +E43 O16 O16 O O 0 1 N N N N N N -29.230 -19.859 -0.323 O16 E43 28 +E43 O17 O17 O O 0 1 N N N N N N -25.249 -22.506 -0.229 O17 E43 29 +E43 O18 O18 O O 0 1 N N N N N N -25.772 -16.557 -3.193 O18 E43 30 +E43 O19 O19 O O 0 1 N N N N N N -24.584 -15.939 -0.881 O19 E43 31 +E43 O20 O20 O O 0 1 N N N N N N -27.082 -15.576 -1.184 O20 E43 32 +E43 O21 O21 O O 0 1 N N N N N N -23.628 -20.588 0.125 O21 E43 33 +E43 O22 O22 O O 0 1 N N N N N N -23.166 -20.421 -1.643 O22 E43 34 +E43 O23 O23 O O 0 1 N N N N N N -29.348 -16.580 -2.170 O23 E43 35 +E43 O24 O24 O O 0 1 N N N N N N -29.647 -19.133 -2.869 O24 E43 36 +E43 O25 O25 O O 0 1 N N N N N N -26.385 -17.468 3.051 O25 E43 37 +E43 O26 O26 O O 0 1 N N N N N N -27.656 -20.958 -2.597 O26 E43 38 +E43 O27 O27 O O 0 1 N N N N N N -28.965 -17.274 0.327 O27 E43 39 +E43 O28 O28 O O 0 1 N N N N N N -27.876 -17.533 -4.398 O28 E43 40 +E43 O29 O29 O O 0 1 N N N N N N -25.197 -19.673 2.228 O29 E43 41 +E43 O30 O30 O O 0 1 N N N N N N -28.063 -22.228 -0.306 O30 E43 42 +E43 O31 O31 O O 0 1 N N N N N N -24.757 -15.658 1.949 O31 E43 43 +E43 O32 O32 O O 0 1 N N N N N N -28.018 -19.138 1.894 O32 E43 44 +E43 O33 O33 O O 0 1 N N N N N N -26.026 -19.440 -3.944 O33 E43 45 +E43 O34 O34 O O 0 1 N N N N N N -25.051 -21.280 -2.348 O34 E43 46 +E43 O35 O35 O O 0 1 N N N N N N -23.434 -17.994 0.909 O35 E43 47 +E43 O36 O36 O O 0 1 N N N N N N -26.743 -21.817 1.878 O36 E43 48 +E43 O37 O37 O O 2 1 N N N N N N -27.424 -18.272 -1.835 O37 E43 49 +E43 O38 O38 O O 1 1 N N N N N N -24.743 -18.610 -1.555 O38 E43 50 +E43 O39 O39 O O 2 1 N N N N N N -26.314 -17.589 0.555 O39 E43 51 +E43 O40 O40 O O 1 1 N N N N N N -26.404 -20.246 -0.182 O40 E43 52 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +E43 W1 O1 DOUB N N 1 1.74 0.03 1.74 0.03 +E43 W1 O36 SING N N 2 1.74 0.03 1.74 0.03 +E43 W1 O29 SING N N 3 1.74 0.03 1.74 0.03 +E43 O17 W1 SING N N 4 1.74 0.03 1.74 0.03 +E43 O40 W1 SING N N 5 1.74 0.03 1.74 0.03 +E43 O21 W1 SING N N 6 1.74 0.03 1.74 0.03 +E43 O2 W2 DOUB N N 7 1.74 0.03 1.74 0.03 +E43 O26 W2 SING N N 8 1.74 0.03 1.74 0.03 +E43 O34 W2 SING N N 9 1.74 0.03 1.74 0.03 +E43 W2 O30 SING N N 10 1.74 0.03 1.74 0.03 +E43 W2 O17 SING N N 11 1.74 0.03 1.74 0.03 +E43 W2 O40 SING N N 12 1.74 0.03 1.74 0.03 +E43 W3 O3 DOUB N N 13 1.74 0.03 1.74 0.03 +E43 O16 W3 SING N N 14 1.74 0.03 1.74 0.03 +E43 O30 W3 SING N N 15 1.74 0.03 1.74 0.03 +E43 W3 O36 SING N N 16 1.74 0.03 1.74 0.03 +E43 W3 O32 SING N N 17 1.74 0.03 1.74 0.03 +E43 W3 O40 SING N N 18 1.74 0.03 1.74 0.03 +E43 O4 W4 DOUB N N 19 1.74 0.03 1.74 0.03 +E43 O28 W4 SING N N 20 1.74 0.03 1.74 0.03 +E43 O18 W4 SING N N 21 1.74 0.03 1.74 0.03 +E43 W4 O23 SING N N 22 1.74 0.03 1.74 0.03 +E43 W4 O37 SING N N 23 1.74 0.03 1.74 0.03 +E43 W4 O20 SING N N 24 1.74 0.03 1.74 0.03 +E43 O5 W5 DOUB N N 25 1.74 0.03 1.74 0.03 +E43 O28 W5 SING N N 26 1.74 0.03 1.74 0.03 +E43 O33 W5 SING N N 27 1.74 0.03 1.74 0.03 +E43 W5 O24 SING N N 28 1.74 0.03 1.74 0.03 +E43 W5 O26 SING N N 29 1.74 0.03 1.74 0.03 +E43 W5 O37 SING N N 30 1.74 0.03 1.74 0.03 +E43 W6 O6 DOUB N N 31 1.74 0.03 1.74 0.03 +E43 O24 W6 SING N N 32 1.74 0.03 1.74 0.03 +E43 O23 W6 SING N N 33 1.74 0.03 1.74 0.03 +E43 W6 O16 SING N N 34 1.74 0.03 1.74 0.03 +E43 W6 O27 SING N N 35 1.74 0.03 1.74 0.03 +E43 W6 O37 SING N N 36 1.74 0.03 1.74 0.03 +E43 O7 W7 DOUB N N 37 1.74 0.03 1.74 0.03 +E43 O13 W7 SING N N 38 1.74 0.03 1.74 0.03 +E43 O18 W7 SING N N 39 1.74 0.03 1.74 0.03 +E43 W7 O38 SING N N 40 1.74 0.03 1.74 0.03 +E43 W7 O15 SING N N 41 1.74 0.03 1.74 0.03 +E43 W7 O19 SING N N 42 1.74 0.03 1.74 0.03 +E43 W8 O8 DOUB N N 43 1.74 0.03 1.74 0.03 +E43 O22 W8 SING N N 44 1.74 0.03 1.74 0.03 +E43 O15 W8 SING N N 45 1.74 0.03 1.74 0.03 +E43 W8 O21 SING N N 46 1.74 0.03 1.74 0.03 +E43 W8 O35 SING N N 47 1.74 0.03 1.74 0.03 +E43 W8 O38 SING N N 48 1.74 0.03 1.74 0.03 +E43 O9 W9 DOUB N N 49 1.74 0.03 1.74 0.03 +E43 O33 W9 SING N N 50 1.74 0.03 1.74 0.03 +E43 O13 W9 SING N N 51 1.74 0.03 1.74 0.03 +E43 W9 O34 SING N N 52 1.74 0.03 1.74 0.03 +E43 W9 O38 SING N N 53 1.74 0.03 1.74 0.03 +E43 W9 O22 SING N N 54 1.74 0.03 1.74 0.03 +E43 W10 O10 DOUB N N 55 1.74 0.03 1.74 0.03 +E43 O39 W10 SING N N 56 1.74 0.03 1.74 0.03 +E43 O35 W10 SING N N 57 1.74 0.03 1.74 0.03 +E43 O31 W10 SING N N 58 1.74 0.03 1.74 0.03 +E43 O29 W10 SING N N 59 1.74 0.03 1.74 0.03 +E43 W10 O25 SING N N 60 1.74 0.03 1.74 0.03 +E43 O11 W11 DOUB N N 61 1.74 0.03 1.74 0.03 +E43 O20 W11 SING N N 62 1.74 0.03 1.74 0.03 +E43 O19 W11 SING N N 63 1.74 0.03 1.74 0.03 +E43 W11 O14 SING N N 64 1.74 0.03 1.74 0.03 +E43 W11 O31 SING N N 65 1.74 0.03 1.74 0.03 +E43 W11 O39 SING N N 66 1.74 0.03 1.74 0.03 +E43 W12 O12 DOUB N N 67 1.74 0.03 1.74 0.03 +E43 O27 W12 SING N N 68 1.74 0.03 1.74 0.03 +E43 O39 W12 SING N N 69 1.74 0.03 1.74 0.03 +E43 O14 W12 SING N N 70 1.74 0.03 1.74 0.03 +E43 O32 W12 SING N N 71 1.74 0.03 1.74 0.03 +E43 W12 O25 SING N N 72 1.74 0.03 1.74 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +E43 InChI InChI 1.03 InChI=1S/2HO.38O.12W/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;; +E43 InChIKey InChI 1.03 IAKIASXFNLIQLH-UHFFFAOYSA-N +E43 SMILES_CANONICAL CACTVS 3.385 O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12 +E43 SMILES CACTVS 3.385 O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12 +E43 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 O=[W]1234O[W]567(=O)[OH+2]1[W]8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)[O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(=O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5)O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W](=O)(O9)(O4)(O5)O3 +E43 SMILES "OpenEye OEToolkits" 1.9.2 O=[W]1234O[W]567(=O)[OH+2]1[W]8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)[O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(=O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5)O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W](=O)(O9)(O4)(O5)O3 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +E43 'Create component' 2013-07-05 EBI +E43 'Initial release' 2014-02-12 RCSB +E43 'Modify descriptor' 2014-09-05 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +E43 O1 O 0.096 -0.427 1 +E43 W1 W -0.385 -0.376 2 +E43 O2 O -4.229 -2.412 3 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0.191 41 +E43 O30 O -3.109 0.673 42 +E43 O31 O 1.401 -1.328 43 +E43 O32 O 0.302 0.876 44 +E43 O33 O -3.642 -0.905 45 +E43 O34 O -3.285 -0.186 46 +E43 O35 O -2.234 -1.263 47 +E43 O36 O -0.583 1.035 48 +E43 O37 O 4.527 -2.720 49 +E43 O38 O -3.674 1.511 50 +E43 O39 O 2.516 2.657 51 +E43 O40 O -0.988 -0.094 52 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +E43 W1 O1 DOUBLE NONE 1 +E43 W1 O36 SINGLE NONE 2 +E43 W1 O29 SINGLE NONE 3 +E43 O17 W1 SINGLE NONE 4 +E43 O40 W1 SINGLE NONE 5 +E43 O21 W1 SINGLE NONE 6 +E43 O2 W2 DOUBLE NONE 7 +E43 O26 W2 SINGLE NONE 8 +E43 O34 W2 SINGLE NONE 9 +E43 W2 O30 SINGLE NONE 10 +E43 W2 O17 SINGLE NONE 11 +E43 W2 O40 SINGLE NONE 12 +E43 W3 O3 DOUBLE NONE 13 +E43 O16 W3 SINGLE NONE 14 +E43 O30 W3 SINGLE NONE 15 +E43 W3 O36 SINGLE NONE 16 +E43 W3 O32 SINGLE NONE 17 +E43 W3 O40 SINGLE NONE 18 +E43 O4 W4 DOUBLE NONE 19 +E43 O28 W4 SINGLE NONE 20 +E43 O18 W4 SINGLE NONE 21 +E43 W4 O23 SINGLE NONE 22 +E43 W4 O37 SINGLE NONE 23 +E43 W4 O20 SINGLE NONE 24 +E43 O5 W5 DOUBLE NONE 25 +E43 O28 W5 SINGLE NONE 26 +E43 O33 W5 SINGLE NONE 27 +E43 W5 O24 SINGLE NONE 28 +E43 W5 O26 SINGLE NONE 29 +E43 W5 O37 SINGLE NONE 30 +E43 W6 O6 DOUBLE NONE 31 +E43 O24 W6 SINGLE NONE 32 +E43 O23 W6 SINGLE NONE 33 +E43 W6 O16 SINGLE NONE 34 +E43 W6 O27 SINGLE NONE 35 +E43 W6 O37 SINGLE NONE 36 +E43 O7 W7 DOUBLE NONE 37 +E43 O13 W7 SINGLE NONE 38 +E43 O18 W7 SINGLE NONE 39 +E43 W7 O38 SINGLE NONE 40 +E43 W7 O15 SINGLE NONE 41 +E43 W7 O19 SINGLE NONE 42 +E43 W8 O8 DOUBLE NONE 43 +E43 O22 W8 SINGLE NONE 44 +E43 O15 W8 SINGLE NONE 45 +E43 W8 O21 SINGLE NONE 46 +E43 W8 O35 SINGLE NONE 47 +E43 W8 O38 SINGLE NONE 48 +E43 O9 W9 DOUBLE NONE 49 +E43 O33 W9 SINGLE NONE 50 +E43 O13 W9 SINGLE NONE 51 +E43 W9 O34 SINGLE NONE 52 +E43 W9 O38 SINGLE NONE 53 +E43 W9 O22 SINGLE NONE 54 +E43 W10 O10 DOUBLE NONE 55 +E43 O39 W10 SINGLE NONE 56 +E43 O35 W10 SINGLE NONE 57 +E43 O31 W10 SINGLE NONE 58 +E43 O29 W10 SINGLE NONE 59 +E43 W10 O25 SINGLE NONE 60 +E43 O11 W11 DOUBLE NONE 61 +E43 O20 W11 SINGLE NONE 62 +E43 O19 W11 SINGLE NONE 63 +E43 W11 O14 SINGLE NONE 64 +E43 W11 O31 SINGLE NONE 65 +E43 W11 O39 SINGLE NONE 66 +E43 W12 O12 DOUBLE NONE 67 +E43 O27 W12 SINGLE NONE 68 +E43 O39 W12 SINGLE NONE 69 +E43 O14 W12 SINGLE NONE 70 +E43 O32 W12 SINGLE NONE 71 +E43 W12 O25 SINGLE NONE 72 + +_pdbe_chem_comp_substructure.comp_id E43 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'O=[W]1234O[W]567(=O)O[W@]8(=O)(O1)(O[W@]19%10(=O)O[W@]%11%12(=O)(O2)O[W@]2%13(=O)(O3)O[W@]3%14(=O)(O5)O[W@]5(=O)(O2)(O[W@](=O)(O%11)(O1)(O[W@]12(=O)(O5)O[W@]5(=O)(O6)(O3)O[W@](=O)(O8)(O9)(O1)[O@@H+2]52)[O@@H+2]%12%10)[O+]%13%14)[O+]47' +_pdbe_chem_comp_substructure.substructure_inchis +'InChI=1S/2HO.38O.12W/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;;' +_pdbe_chem_comp_substructure.substructure_inchikeys IAKIASXFNLIQLH-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +E43 O1 S1 1 +E43 W1 S1 1 +E43 O2 S1 1 +E43 W2 S1 1 +E43 O3 S1 1 +E43 W3 S1 1 +E43 O4 S1 1 +E43 W4 S1 1 +E43 O5 S1 1 +E43 W5 S1 1 +E43 O6 S1 1 +E43 W6 S1 1 +E43 O7 S1 1 +E43 W7 S1 1 +E43 O8 S1 1 +E43 W8 S1 1 +E43 O9 S1 1 +E43 W9 S1 1 +E43 O10 S1 1 +E43 W10 S1 1 +E43 O11 S1 1 +E43 W11 S1 1 +E43 O12 S1 1 +E43 W12 S1 1 +E43 O13 S1 1 +E43 O14 S1 1 +E43 O15 S1 1 +E43 O16 S1 1 +E43 O17 S1 1 +E43 O18 S1 1 +E43 O19 S1 1 +E43 O20 S1 1 +E43 O21 S1 1 +E43 O22 S1 1 +E43 O23 S1 1 +E43 O24 S1 1 +E43 O25 S1 1 +E43 O26 S1 1 +E43 O27 S1 1 +E43 O28 S1 1 +E43 O29 S1 1 +E43 O30 S1 1 +E43 O31 S1 1 +E43 O32 S1 1 +E43 O33 S1 1 +E43 O34 S1 1 +E43 O35 S1 1 +E43 O36 S1 1 +E43 O37 S1 1 +E43 O38 S1 1 +E43 O39 S1 1 +E43 O40 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id E43 +_pdbe_chem_comp_rdkit_properties.exactmw 2849.220 +_pdbe_chem_comp_rdkit_properties.amw 2848.056 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 40 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 36 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 52 +_pdbe_chem_comp_rdkit_properties.NumAtoms 54 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 52 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 16 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 16 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 16 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 16 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 16 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 16 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 12 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 272.579 +_pdbe_chem_comp_rdkit_properties.tpsa 440.160 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -4.348 +_pdbe_chem_comp_rdkit_properties.CrippenMR 40.886 +_pdbe_chem_comp_rdkit_properties.chi0v 56.430 +_pdbe_chem_comp_rdkit_properties.chi1v 98.224 +_pdbe_chem_comp_rdkit_properties.chi2v 670.000 +_pdbe_chem_comp_rdkit_properties.chi3v 670.000 +_pdbe_chem_comp_rdkit_properties.chi4v 1583.478 +_pdbe_chem_comp_rdkit_properties.chi0n 23.229 +_pdbe_chem_comp_rdkit_properties.chi1n 12.816 +_pdbe_chem_comp_rdkit_properties.chi2n 10.000 +_pdbe_chem_comp_rdkit_properties.chi3n 10.000 +_pdbe_chem_comp_rdkit_properties.chi4n 11.900 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.740 +_pdbe_chem_comp_rdkit_properties.kappa1 28.433 +_pdbe_chem_comp_rdkit_properties.kappa2 3.428 +_pdbe_chem_comp_rdkit_properties.kappa3 1.188 +_pdbe_chem_comp_rdkit_properties.Phi 1.874 + +_pdbe_chem_comp_external_mappings.comp_id E43 +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id E43 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +E43 O17 W1 O40 89.679 6.998 +E43 O17 W1 O1 89.679 6.998 +E43 O17 W1 O36 89.679 6.998 +E43 O17 W1 O29 168.941 8.321 +E43 O17 W1 O21 89.679 6.998 +E43 O40 W1 O1 168.941 8.321 +E43 O40 W1 O36 89.679 6.998 +E43 O40 W1 O29 89.679 6.998 +E43 O40 W1 O21 89.679 6.998 +E43 O1 W1 O36 89.679 6.998 +E43 O1 W1 O29 89.679 6.998 +E43 O1 W1 O21 89.679 6.998 +E43 O36 W1 O29 89.679 6.998 +E43 O36 W1 O21 168.317 7.426 +E43 O29 W1 O21 89.679 6.998 +E43 O25 W10 O29 89.679 6.998 +E43 O25 W10 O39 89.679 6.998 +E43 O25 W10 O10 89.679 6.998 +E43 O25 W10 O31 89.679 6.998 +E43 O25 W10 O35 168.941 8.321 +E43 O29 W10 O39 89.679 6.998 +E43 O29 W10 O10 89.679 6.998 +E43 O29 W10 O31 168.941 8.321 +E43 O29 W10 O35 89.679 6.998 +E43 O39 W10 O10 168.317 7.426 +E43 O39 W10 O31 89.679 6.998 +E43 O39 W10 O35 89.679 6.998 +E43 O10 W10 O31 89.679 6.998 +E43 O10 W10 O35 89.679 6.998 +E43 O31 W10 O35 89.679 6.998 +E43 O19 W11 O20 89.679 6.998 +E43 O19 W11 O39 89.679 6.998 +E43 O19 W11 O31 89.679 6.998 +E43 O19 W11 O14 168.941 8.321 +E43 O19 W11 O11 89.679 6.998 +E43 O20 W11 O39 89.679 6.998 +E43 O20 W11 O31 168.941 8.321 +E43 O20 W11 O14 89.679 6.998 +E43 O20 W11 O11 89.679 6.998 +E43 O39 W11 O31 89.679 6.998 +E43 O39 W11 O14 89.679 6.998 +E43 O39 W11 O11 168.317 7.426 +E43 O31 W11 O14 89.679 6.998 +E43 O31 W11 O11 89.679 6.998 +E43 O14 W11 O11 89.679 6.998 +E43 O12 W12 O25 89.679 6.998 +E43 O12 W12 O27 89.679 6.998 +E43 O12 W12 O32 89.679 6.998 +E43 O12 W12 O39 168.941 8.321 +E43 O12 W12 O14 89.679 6.998 +E43 O25 W12 O27 168.941 8.321 +E43 O25 W12 O32 89.679 6.998 +E43 O25 W12 O39 89.679 6.998 +E43 O25 W12 O14 89.679 6.998 +E43 O27 W12 O32 89.679 6.998 +E43 O27 W12 O39 89.679 6.998 +E43 O27 W12 O14 89.679 6.998 +E43 O32 W12 O39 89.679 6.998 +E43 O32 W12 O14 168.317 7.426 +E43 O39 W12 O14 89.679 6.998 +E43 O2 W2 O17 89.679 6.998 +E43 O2 W2 O26 89.679 6.998 +E43 O2 W2 O30 89.679 6.998 +E43 O2 W2 O34 89.679 6.998 +E43 O2 W2 O40 168.941 8.321 +E43 O17 W2 O26 168.941 8.321 +E43 O17 W2 O30 89.679 6.998 +E43 O17 W2 O34 89.679 6.998 +E43 O17 W2 O40 89.679 6.998 +E43 O26 W2 O30 89.679 6.998 +E43 O26 W2 O34 89.679 6.998 +E43 O26 W2 O40 89.679 6.998 +E43 O30 W2 O34 168.317 7.426 +E43 O30 W2 O40 89.679 6.998 +E43 O34 W2 O40 89.679 6.998 +E43 O30 W3 O16 89.679 6.998 +E43 O30 W3 O40 89.679 6.998 +E43 O30 W3 O3 89.679 6.998 +E43 O30 W3 O36 89.679 6.998 +E43 O30 W3 O32 168.941 8.321 +E43 O16 W3 O40 89.679 6.998 +E43 O16 W3 O3 89.679 6.998 +E43 O16 W3 O36 168.941 8.321 +E43 O16 W3 O32 89.679 6.998 +E43 O40 W3 O3 168.317 7.426 +E43 O40 W3 O36 89.679 6.998 +E43 O40 W3 O32 89.679 6.998 +E43 O3 W3 O36 89.679 6.998 +E43 O3 W3 O32 89.679 6.998 +E43 O36 W3 O32 89.679 6.998 +E43 O23 W4 O28 89.679 6.998 +E43 O23 W4 O37 89.679 6.998 +E43 O23 W4 O18 168.941 8.321 +E43 O23 W4 O4 89.679 6.998 +E43 O23 W4 O20 89.679 6.998 +E43 O28 W4 O37 89.679 6.998 +E43 O28 W4 O18 89.679 6.998 +E43 O28 W4 O4 89.679 6.998 +E43 O28 W4 O20 168.941 8.321 +E43 O37 W4 O18 89.679 6.998 +E43 O37 W4 O4 168.317 7.426 +E43 O37 W4 O20 89.679 6.998 +E43 O18 W4 O4 89.679 6.998 +E43 O18 W4 O20 89.679 6.998 +E43 O4 W4 O20 89.679 6.998 +E43 O5 W5 O26 89.679 6.998 +E43 O5 W5 O24 89.679 6.998 +E43 O5 W5 O28 89.679 6.998 +E43 O5 W5 O33 89.679 6.998 +E43 O5 W5 O37 168.941 8.321 +E43 O26 W5 O24 89.679 6.998 +E43 O26 W5 O28 168.941 8.321 +E43 O26 W5 O33 89.679 6.998 +E43 O26 W5 O37 89.679 6.998 +E43 O24 W5 O28 89.679 6.998 +E43 O24 W5 O33 168.317 7.426 +E43 O24 W5 O37 89.679 6.998 +E43 O28 W5 O33 89.679 6.998 +E43 O28 W5 O37 89.679 6.998 +E43 O33 W5 O37 89.679 6.998 +E43 O6 W6 O16 89.679 6.998 +E43 O6 W6 O23 89.679 6.998 +E43 O6 W6 O24 89.679 6.998 +E43 O6 W6 O37 168.941 8.321 +E43 O6 W6 O27 89.679 6.998 +E43 O16 W6 O23 168.941 8.321 +E43 O16 W6 O24 89.679 6.998 +E43 O16 W6 O37 89.679 6.998 +E43 O16 W6 O27 89.679 6.998 +E43 O23 W6 O24 89.679 6.998 +E43 O23 W6 O37 89.679 6.998 +E43 O23 W6 O27 89.679 6.998 +E43 O24 W6 O37 89.679 6.998 +E43 O24 W6 O27 168.317 7.426 +E43 O37 W6 O27 89.679 6.998 +E43 O13 W7 O15 89.679 6.998 +E43 O13 W7 O18 89.679 6.998 +E43 O13 W7 O19 168.941 8.321 +E43 O13 W7 O38 89.679 6.998 +E43 O13 W7 O7 89.679 6.998 +E43 O15 W7 O18 168.941 8.321 +E43 O15 W7 O19 89.679 6.998 +E43 O15 W7 O38 89.679 6.998 +E43 O15 W7 O7 89.679 6.998 +E43 O18 W7 O19 89.679 6.998 +E43 O18 W7 O38 89.679 6.998 +E43 O18 W7 O7 89.679 6.998 +E43 O19 W7 O38 89.679 6.998 +E43 O19 W7 O7 89.679 6.998 +E43 O38 W7 O7 168.317 7.426 +E43 O8 W8 O15 89.679 6.998 +E43 O8 W8 O22 89.679 6.998 +E43 O8 W8 O38 168.941 8.321 +E43 O8 W8 O21 89.679 6.998 +E43 O8 W8 O35 89.679 6.998 +E43 O15 W8 O22 89.679 6.998 +E43 O15 W8 O38 89.679 6.998 +E43 O15 W8 O21 168.941 8.321 +E43 O15 W8 O35 89.679 6.998 +E43 O22 W8 O38 89.679 6.998 +E43 O22 W8 O21 89.679 6.998 +E43 O22 W8 O35 168.317 7.426 +E43 O38 W8 O21 89.679 6.998 +E43 O38 W8 O35 89.679 6.998 +E43 O21 W8 O35 89.679 6.998 +E43 O34 W9 O9 89.679 6.998 +E43 O34 W9 O33 89.679 6.998 +E43 O34 W9 O13 168.941 8.321 +E43 O34 W9 O22 89.679 6.998 +E43 O34 W9 O38 89.679 6.998 +E43 O9 W9 O33 89.679 6.998 +E43 O9 W9 O13 89.679 6.998 +E43 O9 W9 O22 89.679 6.998 +E43 O9 W9 O38 168.941 8.321 +E43 O33 W9 O13 89.679 6.998 +E43 O33 W9 O22 168.317 7.426 +E43 O33 W9 O38 89.679 6.998 +E43 O13 W9 O22 89.679 6.998 +E43 O13 W9 O38 89.679 6.998 +E43 O22 W9 O38 89.679 6.998 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +E43 servalcat 0.4.62 'optimization tool' diff --git a/e/E52.cif b/e/E52.cif index ac864851a1..93ed3c3a33 100644 --- a/e/E52.cif +++ b/e/E52.cif @@ -7,83 +7,85 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E52 E52 'Methylated Ruthenium Pyridocarbazole' NON-POLYMER 65 42 . +E52 E52 "Methylated Ruthenium Pyridocarbazole" NON-POLYMER 64 41 . data_comp_E52 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E52 O40 O O 0.000 46.160 20.299 36.005 -E52 C34 C C 0.000 47.175 20.712 35.475 -E52 N39 N NH1 0.000 47.432 22.031 35.234 -E52 HN39 H H 0.000 48.287 22.251 34.743 -E52 C35 C CT 0.000 46.574 23.162 35.626 -E52 C37 C CH2 0.000 45.101 22.824 35.898 -E52 H37 H H 0.000 44.526 23.751 35.944 -E52 H37A H H 0.000 45.026 22.303 36.855 -E52 O41 O OH1 0.000 44.589 22.001 34.870 -E52 HO41 H H 0.000 44.474 22.528 34.069 -E52 C38 C CH2 0.000 46.654 24.155 34.457 -E52 H38 H H 0.000 46.219 25.110 34.761 -E52 H38A H H 0.000 46.098 23.758 33.605 -E52 O42 O OH1 0.000 48.008 24.346 34.092 -E52 HO42 H H 0.000 48.075 24.389 33.130 -E52 C36 C CH3 0.000 47.188 23.791 36.891 -E52 H36B H H 0.000 48.123 24.230 36.653 -E52 H36A H H 0.000 46.537 24.537 37.270 -E52 H36 H H 0.000 47.330 23.043 37.629 -E52 C30 C CT 0.000 48.258 19.812 35.021 -E52 C31 C CH1 0.000 48.247 18.372 35.183 -E52 H21 H H 0.000 47.449 17.776 35.649 -E52 C32 C CH1 0.000 49.470 17.865 34.621 -E52 H22 H H 0.000 49.766 16.808 34.572 -E52 C33 C CH1 0.000 50.190 18.919 34.142 -E52 H23 H H 0.000 51.170 18.857 33.649 -E52 C29 C CH1 0.000 49.414 20.179 34.398 -E52 H20 H H 0.000 49.720 21.201 34.135 -E52 RU RU RU 0.000 48.385 18.871 33.210 -E52 C27 C CSP 0.000 48.156 20.272 31.882 -E52 O28 O O 0.000 47.818 21.122 31.180 -E52 N21 N NR5 0.000 48.884 17.545 31.745 -E52 C8 C CR56 0.000 47.858 16.676 31.524 -E52 C4 C CR56 0.000 49.910 17.156 30.953 -E52 C3 C CR16 0.000 51.180 17.672 30.747 -E52 H3 H H 0.000 51.540 18.539 31.287 -E52 C2 C CR16 0.000 51.987 16.994 29.781 -E52 H2 H H 0.000 53.000 17.343 29.624 -E52 N20 N NR6 0.000 46.676 17.901 33.188 -E52 C10 C CR66 0.000 46.726 16.853 32.218 -E52 C15 C CR16 0.000 45.569 18.059 33.855 -E52 H15 H H 0.000 45.490 18.853 34.588 -E52 C16 C CR6 0.000 44.426 17.165 33.618 -E52 F F F 0.000 43.416 17.342 34.262 -E52 C17 C CR16 0.000 44.427 16.116 32.700 -E52 H17 H H 0.000 43.557 15.481 32.586 -E52 C11 C CR66 0.000 45.585 15.899 31.922 -E52 C12 C CR56 0.000 45.752 14.908 30.931 -E52 C18 C CR5 0.000 44.823 13.872 30.409 -E52 O24 O O 0.000 43.706 13.628 30.700 -E52 N22 N NR5 0.000 45.599 13.239 29.484 -E52 C7 C CH3 0.000 45.013 12.120 28.751 -E52 H7B H H 0.000 45.666 11.290 28.805 -E52 H7A H H 0.000 44.082 11.871 29.184 -E52 H7 H H 0.000 44.874 12.401 27.741 -E52 C14 C CR5 0.000 46.849 13.660 29.251 -E52 O25 O O 0.000 47.539 13.140 28.442 -E52 C13 C CR56 0.000 46.924 14.817 30.259 -E52 C9 C CR56 0.000 48.065 15.731 30.516 -E52 C5 C CR56 0.000 49.397 16.062 30.159 -E52 C6 C CR16 0.000 50.192 15.325 29.158 -E52 H6 H H 0.000 49.808 14.474 28.609 -E52 C1 C CR6 0.000 51.510 15.834 28.980 -E52 O23 O OH1 0.000 52.326 15.224 28.007 -E52 HO23 H H 0.000 51.821 15.080 27.191 +E52 RU RU RU RU 4.00 48.398 18.758 33.280 +E52 C1 C1 C CR6 0 51.559 15.777 29.102 +E52 C2 C2 C CR16 0 52.053 16.900 29.784 +E52 C3 C3 C CR16 0 51.254 17.616 30.642 +E52 C4 C4 C CR56 0 49.940 17.203 30.818 +E52 C5 C5 C CR56 0 49.431 16.075 30.137 +E52 C6 C6 C CR16 0 50.258 15.361 29.273 +E52 C7 C7 C CH3 0 45.502 11.783 29.580 +E52 C8 C8 C CR56 0 47.814 16.979 31.446 +E52 C9 C9 C CR56 0 48.055 15.949 30.560 +E52 C10 C10 C CR66 0 46.546 17.166 32.070 +E52 C11 C11 C CR66 0 45.495 16.281 31.783 +E52 C12 C12 C CR56 0 45.748 15.219 30.865 +E52 C13 C13 C CR56 0 47.011 15.062 30.267 +E52 C14 C14 C CR5 0 46.916 13.871 29.378 +E52 C15 C15 C CR16 0 45.209 18.379 33.513 +E52 C16 C16 C CR6 0 44.118 17.537 33.275 +E52 C17 C17 C CR16 0 44.257 16.497 32.417 +E52 C18 C18 C CR5 0 44.878 14.118 30.343 +E52 F F F F 0 42.951 17.778 33.903 +E52 N20 N20 N NRD6 0 46.386 18.207 32.933 +E52 N21 N21 N NRD5 -1 48.933 17.751 31.624 +E52 N22 N22 N NR5 0 45.754 13.209 29.753 +E52 O23 O23 O OH1 0 52.332 15.041 28.240 +E52 O24 O24 O O 0 43.672 14.006 30.380 +E52 O25 O25 O O 0 47.653 13.535 28.473 +E52 C27 C27 C C -2 48.374 20.256 31.987 +E52 O28 O28 O O 0 48.491 21.362 31.096 +E52 C29 C29 C CR15 0 49.747 19.716 34.676 +E52 C30 C30 C CR5 -1 48.522 19.489 35.324 +E52 C31 C31 C CR15 0 48.317 18.105 35.378 +E52 C32 C32 C CR15 0 49.405 17.468 34.756 +E52 C33 C33 C CR15 0 50.296 18.469 34.315 +E52 C34 C34 C C 0 47.608 20.515 35.876 +E52 C35 C35 C CT 0 46.654 22.880 35.483 +E52 C36 C36 C CH3 0 47.187 23.523 36.798 +E52 C37 C37 C CH2 0 45.159 22.527 35.620 +E52 C38 C38 C CH2 0 46.848 23.875 34.319 +E52 N39 N39 N NH1 0 47.453 21.652 35.162 +E52 O40 O40 O O 0 47.049 20.281 36.951 +E52 O41 O41 O OH1 0 44.668 21.772 34.517 +E52 O42 O42 O OH1 0 48.218 24.157 34.048 +E52 H2 H2 H H 0 52.950 17.167 29.652 +E52 H3 H3 H H 0 51.588 18.369 31.097 +E52 H6 H6 H H 0 49.933 14.612 28.817 +E52 H7 H7 H H 0 44.906 11.474 30.278 +E52 H7A H7A H H 0 46.339 11.299 29.631 +E52 H7B H7B H H 0 45.092 11.631 28.715 +E52 H15 H15 H H 0 45.105 19.101 34.111 +E52 H17 H17 H H 0 43.543 15.926 32.247 +E52 HO23 HO23 H H 0 53.125 15.368 28.192 +E52 H20 H20 H H 0 50.125 20.562 34.506 +E52 H21 H21 H H 0 47.569 17.679 35.764 +E52 H22 H22 H H 0 49.518 16.540 34.651 +E52 H23 H23 H H 0 51.111 18.329 33.866 +E52 H36 H36 H H 0 46.709 24.352 36.981 +E52 H36A H36A H H 0 48.137 23.713 36.708 +E52 H36B H36B H H 0 47.055 22.907 37.540 +E52 H37 H37 H H 0 44.628 23.357 35.702 +E52 H37A H37A H H 0 45.022 22.002 36.444 +E52 H38 H38 H H 0 46.382 24.723 34.525 +E52 H38A H38A H H 0 46.440 23.503 33.500 +E52 HN39 HN39 H H 0 47.883 21.692 34.405 +E52 HO41 HO41 H H 0 43.848 21.605 34.641 +E52 HO42 HO42 H H 0 48.264 24.699 33.400 loop_ _chem_comp_tree.comp_id @@ -91,167 +93,237 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -E52 O40 n/a C34 START -E52 C34 O40 C30 . -E52 N39 C34 C35 . -E52 HN39 N39 . . -E52 C35 N39 C36 . -E52 C37 C35 O41 . -E52 H37 C37 . . -E52 H37A C37 . . -E52 O41 C37 HO41 . -E52 HO41 O41 . . -E52 C38 C35 O42 . -E52 H38 C38 . . -E52 H38A C38 . . -E52 O42 C38 HO42 . -E52 HO42 O42 . . -E52 C36 C35 H36 . -E52 H36B C36 . . -E52 H36A C36 . . -E52 H36 C36 . . -E52 C30 C34 C31 . -E52 C31 C30 C32 . -E52 H21 C31 . . -E52 C32 C31 C33 . -E52 H22 C32 . . -E52 C33 C32 RU . -E52 H23 C33 . . -E52 C29 C33 H20 . -E52 H20 C29 . . -E52 RU C33 N20 . -E52 C27 RU O28 . -E52 O28 C27 . . -E52 N21 RU C4 . -E52 C8 N21 . . -E52 C4 N21 C3 . -E52 C3 C4 C2 . -E52 H3 C3 . . -E52 C2 C3 H2 . -E52 H2 C2 . . -E52 N20 RU C15 . -E52 C10 N20 . . -E52 C15 N20 C16 . -E52 H15 C15 . . -E52 C16 C15 C17 . -E52 F C16 . . -E52 C17 C16 C11 . -E52 H17 C17 . . -E52 C11 C17 C12 . -E52 C12 C11 C18 . -E52 C18 C12 N22 . -E52 O24 C18 . . -E52 N22 C18 C14 . -E52 C7 N22 H7 . -E52 H7B C7 . . -E52 H7A C7 . . -E52 H7 C7 . . -E52 C14 N22 C13 . -E52 O25 C14 . . -E52 C13 C14 C9 . -E52 C9 C13 C5 . -E52 C5 C9 C6 . -E52 C6 C5 C1 . -E52 H6 C6 . . -E52 C1 C6 O23 . -E52 O23 C1 HO23 . -E52 HO23 O23 . END -E52 C1 C2 . ADD -E52 C4 C5 . ADD -E52 C8 C9 . ADD -E52 C8 C10 . ADD -E52 C10 C11 . ADD -E52 C12 C13 . ADD -E52 RU C29 . ADD -E52 RU C30 . ADD -E52 RU C31 . ADD -E52 RU C32 . ADD -E52 C29 C30 . ADD +E52 O40 n/a C34 START +E52 C34 O40 C30 . +E52 N39 C34 C35 . +E52 HN39 N39 . . +E52 C35 N39 C36 . +E52 C37 C35 O41 . +E52 H37 C37 . . +E52 H37A C37 . . +E52 O41 C37 HO41 . +E52 HO41 O41 . . +E52 C38 C35 O42 . +E52 H38 C38 . . +E52 H38A C38 . . +E52 O42 C38 HO42 . +E52 HO42 O42 . . +E52 C36 C35 H36 . +E52 H36B C36 . . +E52 H36A C36 . . +E52 H36 C36 . . +E52 C30 C34 C31 . +E52 C31 C30 C32 . +E52 H21 C31 . . +E52 C32 C31 C33 . +E52 H22 C32 . . +E52 C33 C32 RU . +E52 H23 C33 . . +E52 C29 C33 H20 . +E52 H20 C29 . . +E52 RU C33 N20 . +E52 C27 RU O28 . +E52 O28 C27 . . +E52 N21 RU C4 . +E52 C8 N21 . . +E52 C4 N21 C3 . +E52 C3 C4 C2 . +E52 H3 C3 . . +E52 C2 C3 H2 . +E52 H2 C2 . . +E52 N20 RU C15 . +E52 C10 N20 . . +E52 C15 N20 C16 . +E52 H15 C15 . . +E52 C16 C15 C17 . +E52 F C16 . . +E52 C17 C16 C11 . +E52 H17 C17 . . +E52 C11 C17 C12 . +E52 C12 C11 C18 . +E52 C18 C12 N22 . +E52 O24 C18 . . +E52 N22 C18 C14 . +E52 C7 N22 H7 . +E52 H7B C7 . . +E52 H7A C7 . . +E52 H7 C7 . . +E52 C14 N22 C13 . +E52 O25 C14 . . +E52 C13 C14 C9 . +E52 C9 C13 C5 . +E52 C5 C9 C6 . +E52 C6 C5 C1 . +E52 H6 C6 . . +E52 C1 C6 O23 . +E52 O23 C1 HO23 . +E52 HO23 O23 . END +E52 C1 C2 . ADD +E52 C4 C5 . ADD +E52 C8 C9 . ADD +E52 C8 C10 . ADD +E52 C10 C11 . ADD +E52 C12 C13 . ADD +E52 RU C29 . ADD +E52 RU C30 . ADD +E52 RU C31 . ADD +E52 RU C32 . ADD +E52 C29 C30 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E52 C1 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +E52 C2 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +E52 C3 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +E52 C4 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +E52 C5 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +E52 C6 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +E52 C7 C(N[5]C[5]2)(H)3 +E52 C8 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +E52 C9 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +E52 C10 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +E52 C11 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +E52 C12 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +E52 C13 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|C<4>,1|N<2>,1|O<1>,4|C<3>} +E52 C14 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>} +E52 C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +E52 C16 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +E52 C17 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +E52 C18 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>} +E52 F F(C[6a]C[6a]2) +E52 N20 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +E52 N21 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +E52 N22 N[5](C[5]C[5,6a]O)2(CH3){2|C<3>} +E52 O23 O(C[6a]C[6a]2)(H) +E52 O24 O(C[5]C[5,6a]N[5]) +E52 O25 O(C[5]C[5,6a]N[5]) +E52 C27 C(O) +E52 O28 O(C) +E52 C29 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +E52 C30 C[5a](C[5a]C[5a]H)2(CNO){2|H<1>} +E52 C31 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +E52 C32 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +E52 C33 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +E52 C34 C(C[5a]C[5a]2)(NCH)(O) +E52 C35 C(CHHO)2(CH3)(NCH) +E52 C36 C(CCCN)(H)3 +E52 C37 C(CCCN)(OH)(H)2 +E52 C38 C(CCCN)(OH)(H)2 +E52 N39 N(CC[5a]O)(CC3)(H) +E52 O40 O(CC[5a]N) +E52 O41 O(CCHH)(H) +E52 O42 O(CCHH)(H) +E52 H2 H(C[6a]C[6a]2) +E52 H3 H(C[6a]C[5a,6a]C[6a]) +E52 H6 H(C[6a]C[5a,6a]C[6a]) +E52 H7 H(CN[5]HH) +E52 H7A H(CN[5]HH) +E52 H7B H(CN[5]HH) +E52 H15 H(C[6a]C[6a]N[6a]) +E52 H17 H(C[6a]C[6a,6a]C[6a]) +E52 HO23 H(OC[6a]) +E52 H20 H(C[5a]C[5a]2) +E52 H21 H(C[5a]C[5a]2) +E52 H22 H(C[5a]C[5a]2) +E52 H23 H(C[5a]C[5a]2) +E52 H36 H(CCHH) +E52 H36A H(CCHH) +E52 H36B H(CCHH) +E52 H37 H(CCHO) +E52 H37A H(CCHO) +E52 H38 H(CCHO) +E52 H38A H(CCHO) +E52 HN39 H(NCC) +E52 HO41 H(OC) +E52 HO42 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E52 O23 C1 single 1.362 0.020 1.362 0.020 -E52 C1 C6 double 1.390 0.020 1.390 0.020 -E52 C1 C2 single 1.390 0.020 1.390 0.020 -E52 C2 C3 double 1.390 0.020 1.390 0.020 -E52 H2 C2 single 1.082 0.013 0.975 0.010 -E52 C3 C4 single 1.390 0.020 1.390 0.020 -E52 H3 C3 single 1.082 0.013 0.975 0.010 -E52 C4 C5 double 1.490 0.020 1.490 0.020 -E52 C4 N21 single 1.337 0.020 1.337 0.020 -E52 C6 C5 single 1.390 0.020 1.390 0.020 -E52 C5 C9 single 1.490 0.020 1.490 0.020 -E52 H6 C6 single 1.082 0.013 0.975 0.010 -E52 C7 N22 single 1.485 0.020 1.485 0.020 -E52 H7 C7 single 1.089 0.010 0.989 0.005 -E52 H7A C7 single 1.089 0.010 0.989 0.005 -E52 H7B C7 single 1.089 0.010 0.989 0.005 -E52 C8 C9 double 1.490 0.020 1.490 0.020 -E52 C8 N21 single 1.337 0.020 1.337 0.020 -E52 C8 C10 single 1.390 0.020 1.390 0.020 -E52 C9 C13 single 1.490 0.020 1.490 0.020 -E52 C10 C11 double 1.490 0.020 1.490 0.020 -E52 C10 N20 single 1.410 0.020 1.410 0.020 -E52 C12 C11 single 1.390 0.020 1.390 0.020 -E52 C11 C17 single 1.390 0.020 1.390 0.020 -E52 C12 C13 double 1.490 0.020 1.490 0.020 -E52 C18 C12 single 1.490 0.020 1.490 0.020 -E52 C13 C14 single 1.490 0.020 1.490 0.020 -E52 O25 C14 double 1.285 0.020 1.285 0.020 -E52 C14 N22 single 1.337 0.020 1.337 0.020 -E52 C15 N20 double 1.337 0.020 1.337 0.020 -E52 C16 C15 single 1.390 0.020 1.390 0.020 -E52 H15 C15 single 1.082 0.013 0.975 0.010 -E52 C17 C16 double 1.390 0.020 1.390 0.020 -E52 F C16 single 1.345 0.020 1.345 0.020 -E52 H17 C17 single 1.082 0.013 0.975 0.010 -E52 N22 C18 single 1.337 0.020 1.337 0.020 -E52 O24 C18 double 1.285 0.020 1.285 0.020 -E52 N20 RU single 1.965 0.020 1.965 0.020 -E52 N21 RU single 2.038 0.020 2.038 0.020 -E52 HO23 O23 single 0.970 0.012 0.839 0.014 -E52 C27 RU single 1.944 0.020 1.944 0.020 -E52 RU C33 single 2.032 0.020 2.032 0.020 -E52 RU C31 single 2.040 0.020 2.040 0.020 -E52 O28 C27 triple 1.130 0.020 1.130 0.020 -E52 C29 C33 double 1.524 0.020 1.524 0.020 -E52 C29 C30 single 1.524 0.020 1.524 0.020 -E52 RU C29 single 2.045 0.020 2.045 0.020 -E52 C31 C30 single 1.524 0.020 1.524 0.020 -E52 C30 C34 single 1.507 0.020 1.507 0.020 -E52 C32 C31 double 1.524 0.020 1.524 0.020 -E52 C33 C32 single 1.524 0.020 1.524 0.020 -E52 RU C32 single 2.045 0.020 2.045 0.020 -E52 N39 C34 single 1.330 0.020 1.330 0.020 -E52 C34 O40 double 1.220 0.020 1.220 0.020 -E52 C38 C35 single 1.524 0.020 1.524 0.020 -E52 C35 N39 single 1.450 0.020 1.450 0.020 -E52 C37 C35 single 1.524 0.020 1.524 0.020 -E52 C36 C35 single 1.524 0.020 1.524 0.020 -E52 H36 C36 single 1.089 0.010 0.989 0.005 -E52 H36A C36 single 1.089 0.010 0.989 0.005 -E52 H36B C36 single 1.089 0.010 0.989 0.005 -E52 O41 C37 single 1.432 0.020 1.432 0.020 -E52 H37 C37 single 1.089 0.010 0.989 0.005 -E52 H37A C37 single 1.089 0.010 0.989 0.005 -E52 O42 C38 single 1.432 0.020 1.432 0.020 -E52 H38 C38 single 1.089 0.010 0.989 0.005 -E52 H38A C38 single 1.089 0.010 0.989 0.005 -E52 HN39 N39 single 1.016 0.010 0.899 0.007 -E52 HO41 O41 single 0.970 0.012 0.839 0.014 -E52 HO42 O42 single 0.970 0.012 0.839 0.014 -E52 RU C30 single 2.045 0.020 2.045 0.020 -E52 H20 C29 single 1.089 0.010 0.989 0.005 -E52 H21 C31 single 1.089 0.010 0.989 0.005 -E52 H22 C32 single 1.089 0.010 0.989 0.005 -E52 H23 C33 single 1.089 0.010 0.989 0.005 +E52 N20 RU SING n 2.08 0.1 2.08 0.1 +E52 N21 RU SING n 2.08 0.1 2.08 0.1 +E52 C27 RU SING n 1.96 0.11 1.96 0.11 +E52 RU C33 SING n 2.19 0.03 2.19 0.03 +E52 RU C31 SING n 2.22 0.05 2.22 0.05 +E52 C29 RU SING n 2.17 0.02 2.17 0.02 +E52 C32 RU SING n 2.22 0.05 2.22 0.05 +E52 C30 RU SING n 2.19 0.03 2.19 0.03 +E52 C1 O23 SINGLE n 1.369 0.0100 1.369 0.0100 +E52 C1 C6 DOUBLE y 1.376 0.0157 1.376 0.0157 +E52 C1 C2 SINGLE y 1.401 0.0100 1.401 0.0100 +E52 C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 +E52 C3 C4 SINGLE y 1.388 0.0100 1.388 0.0100 +E52 C4 C5 DOUBLE y 1.416 0.0120 1.416 0.0120 +E52 C4 N21 SINGLE y 1.409 0.0187 1.409 0.0187 +E52 C5 C6 SINGLE y 1.389 0.0200 1.389 0.0200 +E52 C5 C9 SINGLE y 1.443 0.0100 1.443 0.0100 +E52 C7 N22 SINGLE n 1.455 0.0100 1.455 0.0100 +E52 C8 C9 DOUBLE y 1.376 0.0100 1.376 0.0100 +E52 C8 N21 SINGLE y 1.371 0.0100 1.371 0.0100 +E52 C8 C10 SINGLE y 1.426 0.0134 1.426 0.0134 +E52 C9 C13 SINGLE y 1.398 0.0100 1.398 0.0100 +E52 C10 C11 DOUBLE y 1.406 0.0111 1.406 0.0111 +E52 C10 N20 SINGLE y 1.360 0.0100 1.360 0.0100 +E52 C11 C12 SINGLE y 1.426 0.0181 1.426 0.0181 +E52 C11 C17 SINGLE y 1.410 0.0100 1.410 0.0100 +E52 C12 C13 DOUBLE y 1.401 0.0200 1.401 0.0200 +E52 C12 C18 SINGLE n 1.496 0.0100 1.496 0.0100 +E52 C13 C14 SINGLE n 1.486 0.0102 1.486 0.0102 +E52 C14 O25 DOUBLE n 1.214 0.0115 1.214 0.0115 +E52 C14 N22 SINGLE n 1.388 0.0104 1.388 0.0104 +E52 C15 N20 DOUBLE y 1.320 0.0108 1.320 0.0108 +E52 C15 C16 SINGLE y 1.397 0.0135 1.397 0.0135 +E52 C16 C17 DOUBLE y 1.357 0.0100 1.357 0.0100 +E52 C16 F SINGLE n 1.347 0.0112 1.347 0.0112 +E52 C18 N22 SINGLE n 1.393 0.0100 1.393 0.0100 +E52 C18 O24 DOUBLE n 1.211 0.0100 1.211 0.0100 +E52 C27 O28 DOUBLE n 1.414 0.0200 1.414 0.0200 +E52 C29 C33 DOUBLE y 1.404 0.0200 1.404 0.0200 +E52 C29 C30 SINGLE y 1.391 0.0160 1.391 0.0160 +E52 C30 C31 SINGLE y 1.391 0.0160 1.391 0.0160 +E52 C30 C34 SINGLE n 1.474 0.0126 1.474 0.0126 +E52 C31 C32 DOUBLE y 1.404 0.0200 1.404 0.0200 +E52 C32 C33 SINGLE y 1.411 0.0182 1.411 0.0182 +E52 C34 N39 SINGLE n 1.338 0.0110 1.338 0.0110 +E52 C34 O40 DOUBLE n 1.232 0.0107 1.232 0.0107 +E52 C35 C38 SINGLE n 1.532 0.0100 1.532 0.0100 +E52 C35 N39 SINGLE n 1.481 0.0128 1.481 0.0128 +E52 C35 C37 SINGLE n 1.532 0.0100 1.532 0.0100 +E52 C35 C36 SINGLE n 1.525 0.0190 1.525 0.0190 +E52 C37 O41 SINGLE n 1.422 0.0132 1.422 0.0132 +E52 C38 O42 SINGLE n 1.422 0.0132 1.422 0.0132 +E52 C2 H2 SINGLE n 1.085 0.0150 0.945 0.0140 +E52 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0169 +E52 C6 H6 SINGLE n 1.085 0.0150 0.939 0.0173 +E52 C7 H7 SINGLE n 1.092 0.0100 0.969 0.0154 +E52 C7 H7A SINGLE n 1.092 0.0100 0.969 0.0154 +E52 C7 H7B SINGLE n 1.092 0.0100 0.969 0.0154 +E52 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0200 +E52 C17 H17 SINGLE n 1.085 0.0150 0.930 0.0100 +E52 O23 HO23 SINGLE n 0.966 0.0059 0.858 0.0200 +E52 C29 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +E52 C31 H21 SINGLE n 1.085 0.0150 0.943 0.0157 +E52 C32 H22 SINGLE n 1.085 0.0150 0.941 0.0156 +E52 C33 H23 SINGLE n 1.085 0.0150 0.941 0.0156 +E52 C36 H36 SINGLE n 1.092 0.0100 0.972 0.0176 +E52 C36 H36A SINGLE n 1.092 0.0100 0.972 0.0176 +E52 C36 H36B SINGLE n 1.092 0.0100 0.972 0.0176 +E52 C37 H37 SINGLE n 1.092 0.0100 0.986 0.0200 +E52 C37 H37A SINGLE n 1.092 0.0100 0.986 0.0200 +E52 C38 H38 SINGLE n 1.092 0.0100 0.986 0.0200 +E52 C38 H38A SINGLE n 1.092 0.0100 0.986 0.0200 +E52 N39 HN39 SINGLE n 1.013 0.0120 0.872 0.0200 +E52 O41 HO41 SINGLE n 0.972 0.0180 0.846 0.0200 +E52 O42 HO42 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -260,164 +332,145 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E52 O40 C34 N39 123.000 3.000 -E52 O40 C34 C30 120.500 3.000 -E52 N39 C34 C30 116.500 3.000 -E52 C34 N39 HN39 120.000 3.000 -E52 C34 N39 C35 121.500 3.000 -E52 HN39 N39 C35 118.500 3.000 -E52 N39 C35 C38 110.000 3.000 -E52 N39 C35 C37 110.000 3.000 -E52 N39 C35 C36 110.000 3.000 -E52 C38 C35 C37 111.000 3.000 -E52 C38 C35 C36 111.000 3.000 -E52 C37 C35 C36 111.000 3.000 -E52 C35 C38 H38 109.470 3.000 -E52 C35 C38 H38A 109.470 3.000 -E52 C35 C38 O42 109.470 3.000 -E52 H38 C38 H38A 107.900 3.000 -E52 H38 C38 O42 109.470 3.000 -E52 H38A C38 O42 109.470 3.000 -E52 C38 O42 HO42 109.470 3.000 -E52 C35 C37 H37 109.470 3.000 -E52 C35 C37 H37A 109.470 3.000 -E52 C35 C37 O41 109.470 3.000 -E52 H37 C37 H37A 107.900 3.000 -E52 H37 C37 O41 109.470 3.000 -E52 H37A C37 O41 109.470 3.000 -E52 C37 O41 HO41 109.470 3.000 -E52 C35 C36 H36B 109.470 3.000 -E52 C35 C36 H36A 109.470 3.000 -E52 C35 C36 H36 109.470 3.000 -E52 H36B C36 H36A 109.470 3.000 -E52 H36B C36 H36 109.470 3.000 -E52 H36A C36 H36 109.470 3.000 -E52 C34 C30 C31 109.470 3.000 -E52 C34 C30 RU 109.500 3.000 -E52 C34 C30 C29 109.470 3.000 -E52 RU C30 C29 68.118 3.000 -E52 C31 C30 RU 67.917 3.000 -E52 C31 C30 C29 111.000 3.000 -E52 C30 C31 H21 108.340 3.000 -E52 C30 C31 C32 111.000 3.000 -E52 C30 C31 RU 68.268 3.000 -E52 H21 C31 C32 108.340 3.000 -E52 H21 C31 RU 109.500 3.000 -E52 C32 C31 RU 68.257 3.000 -E52 C31 C32 H22 108.340 3.000 -E52 C31 C32 C33 111.000 3.000 -E52 C31 C32 RU 67.925 3.000 -E52 H22 C32 C33 108.340 3.000 -E52 H22 C32 RU 109.500 3.000 -E52 C33 C32 RU 67.609 3.000 -E52 C32 C33 H23 108.340 3.000 -E52 C32 C33 C29 111.000 3.000 -E52 C32 C33 RU 68.486 3.000 -E52 H23 C33 C29 108.340 3.000 -E52 H23 C33 RU 109.500 3.000 -E52 C29 C33 RU 68.494 3.000 -E52 C33 C29 H20 108.340 3.000 -E52 C33 C29 RU 67.603 3.000 -E52 C33 C29 C30 111.000 3.000 -E52 RU C29 C30 68.123 3.000 -E52 H20 C29 RU 109.500 3.000 -E52 H20 C29 C30 108.340 3.000 -E52 C33 RU N21 97.330 3.000 -E52 C33 RU C27 113.638 3.000 -E52 C33 RU N20 142.118 3.000 -E52 C33 RU C29 43.902 3.000 -E52 C33 RU C30 68.782 3.000 -E52 C33 RU C31 67.804 3.000 -E52 C33 RU C32 43.905 3.000 -E52 N21 RU C27 90.383 3.000 -E52 N21 RU N20 83.323 3.000 -E52 C27 RU N20 104.220 3.000 -E52 C29 RU C30 43.759 3.000 -E52 C29 RU C31 68.196 3.000 -E52 C30 RU C31 43.814 3.000 -E52 C29 RU C32 69.313 3.000 -E52 C30 RU C32 69.401 3.000 -E52 C31 RU C32 43.818 3.000 -E52 N21 RU C29 135.286 3.000 -E52 C27 RU C29 89.723 3.000 -E52 N20 RU C29 139.453 3.000 -E52 N21 RU C30 162.037 3.000 -E52 C27 RU C30 105.430 3.000 -E52 N20 RU C30 100.547 3.000 -E52 N21 RU C31 123.552 3.000 -E52 C27 RU C31 146.009 3.000 -E52 N20 RU C31 80.285 3.000 -E52 N21 RU C32 92.637 3.000 -E52 C27 RU C32 152.698 3.000 -E52 N20 RU C32 103.083 3.000 -E52 RU N21 C8 108.000 3.000 -E52 RU N21 C4 108.000 3.000 -E52 C8 N21 C4 108.000 3.000 -E52 N21 C8 C9 108.000 3.000 -E52 N21 C8 C10 120.000 3.000 -E52 C9 C8 C10 120.000 3.000 -E52 N21 C4 C3 132.000 3.000 -E52 N21 C4 C5 108.000 3.000 -E52 C3 C4 C5 120.000 3.000 -E52 C4 C3 H3 120.000 3.000 -E52 C4 C3 C2 120.000 3.000 -E52 H3 C3 C2 120.000 3.000 -E52 C3 C2 H2 120.000 3.000 -E52 C3 C2 C1 120.000 3.000 -E52 H2 C2 C1 120.000 3.000 -E52 RU C27 O28 180.000 3.000 -E52 RU N20 C10 120.000 3.000 -E52 RU N20 C15 120.000 3.000 -E52 C10 N20 C15 120.000 3.000 -E52 N20 C10 C8 120.000 3.000 -E52 N20 C10 C11 120.000 3.000 -E52 C8 C10 C11 120.000 3.000 -E52 N20 C15 H15 120.000 3.000 -E52 N20 C15 C16 120.000 3.000 -E52 H15 C15 C16 120.000 3.000 -E52 C15 C16 F 120.000 3.000 -E52 C15 C16 C17 120.000 3.000 -E52 F C16 C17 120.000 3.000 -E52 C16 C17 H17 120.000 3.000 -E52 C16 C17 C11 120.000 3.000 -E52 H17 C17 C11 120.000 3.000 -E52 C17 C11 C12 120.000 3.000 -E52 C17 C11 C10 120.000 3.000 -E52 C12 C11 C10 120.000 3.000 -E52 C11 C12 C18 120.000 3.000 -E52 C11 C12 C13 120.000 3.000 -E52 C18 C12 C13 108.000 3.000 -E52 C12 C18 O24 108.000 3.000 -E52 C12 C18 N22 108.000 3.000 -E52 O24 C18 N22 108.000 3.000 -E52 C18 N22 C7 126.000 3.000 -E52 C18 N22 C14 108.000 3.000 -E52 C7 N22 C14 126.000 3.000 -E52 N22 C7 H7B 109.470 3.000 -E52 N22 C7 H7A 109.470 3.000 -E52 N22 C7 H7 109.470 3.000 -E52 H7B C7 H7A 109.470 3.000 -E52 H7B C7 H7 109.470 3.000 -E52 H7A C7 H7 109.470 3.000 -E52 N22 C14 O25 108.000 3.000 -E52 N22 C14 C13 108.000 3.000 -E52 O25 C14 C13 108.000 3.000 -E52 C14 C13 C9 108.000 3.000 -E52 C14 C13 C12 108.000 3.000 -E52 C9 C13 C12 120.000 3.000 -E52 C13 C9 C5 120.000 3.000 -E52 C13 C9 C8 120.000 3.000 -E52 C5 C9 C8 120.000 3.000 -E52 C9 C5 C6 120.000 3.000 -E52 C9 C5 C4 120.000 3.000 -E52 C6 C5 C4 120.000 3.000 -E52 C5 C6 H6 120.000 3.000 -E52 C5 C6 C1 120.000 3.000 -E52 H6 C6 C1 120.000 3.000 -E52 C6 C1 O23 120.000 3.000 -E52 C6 C1 C2 120.000 3.000 -E52 O23 C1 C2 120.000 3.000 -E52 C1 O23 HO23 109.470 3.000 +E52 RU C27 O28 180.00 5.0 +E52 O23 C1 C6 119.143 3.00 +E52 O23 C1 C2 118.820 3.00 +E52 C6 C1 C2 122.037 3.00 +E52 C1 C2 C3 121.096 1.50 +E52 C1 C2 H2 119.339 1.50 +E52 C3 C2 H2 119.565 1.50 +E52 C2 C3 C4 118.215 1.50 +E52 C2 C3 H3 120.897 1.50 +E52 C4 C3 H3 120.888 1.50 +E52 C3 C4 C5 120.476 1.50 +E52 C3 C4 N21 129.542 1.53 +E52 C5 C4 N21 109.982 3.00 +E52 C4 C5 C6 119.574 1.50 +E52 C4 C5 C9 107.621 3.00 +E52 C6 C5 C9 132.804 1.94 +E52 C1 C6 C5 118.602 1.50 +E52 C1 C6 H6 121.031 1.50 +E52 C5 C6 H6 120.366 1.50 +E52 N22 C7 H7 109.436 1.50 +E52 N22 C7 H7A 109.436 1.50 +E52 N22 C7 H7B 109.436 1.50 +E52 H7 C7 H7A 109.447 1.93 +E52 H7 C7 H7B 109.447 1.93 +E52 H7A C7 H7B 109.447 1.93 +E52 C9 C8 N21 108.793 2.03 +E52 C9 C8 C10 121.638 1.50 +E52 N21 C8 C10 129.570 3.00 +E52 C5 C9 C8 107.675 3.00 +E52 C5 C9 C13 132.204 3.00 +E52 C8 C9 C13 120.121 3.00 +E52 C8 C10 C11 119.410 1.96 +E52 C8 C10 N20 119.303 1.59 +E52 C11 C10 N20 121.287 1.50 +E52 C10 C11 C12 117.689 1.50 +E52 C10 C11 C17 119.235 2.14 +E52 C12 C11 C17 123.076 1.50 +E52 C11 C12 C13 120.697 3.00 +E52 C11 C12 C18 131.353 1.50 +E52 C13 C12 C18 107.950 2.09 +E52 C9 C13 C12 120.445 1.92 +E52 C9 C13 C14 131.605 1.50 +E52 C12 C13 C14 107.950 2.09 +E52 C13 C14 O25 128.388 1.50 +E52 C13 C14 N22 106.768 1.50 +E52 O25 C14 N22 124.844 1.50 +E52 N20 C15 C16 122.067 1.50 +E52 N20 C15 H15 118.703 1.50 +E52 C16 C15 H15 119.230 1.50 +E52 C15 C16 C17 119.563 1.50 +E52 C15 C16 F 119.174 1.50 +E52 C17 C16 F 121.263 1.50 +E52 C11 C17 C16 120.420 1.50 +E52 C11 C17 H17 119.400 1.50 +E52 C16 C17 H17 120.180 1.50 +E52 C12 C18 N22 106.533 1.50 +E52 C12 C18 O24 129.012 1.50 +E52 N22 C18 O24 124.454 1.50 +E52 C10 N20 C15 117.428 1.50 +E52 C4 N21 C8 105.929 1.50 +E52 C7 N22 C14 124.601 1.69 +E52 C7 N22 C18 124.601 1.69 +E52 C14 N22 C18 110.798 1.50 +E52 C1 O23 HO23 109.369 1.50 +E52 C33 C29 C30 108.153 1.50 +E52 C33 C29 H20 126.343 2.30 +E52 C30 C29 H20 125.505 3.00 +E52 C29 C30 C31 107.682 2.33 +E52 C29 C30 C34 126.159 3.00 +E52 C31 C30 C34 126.159 3.00 +E52 C30 C31 C32 108.153 1.50 +E52 C30 C31 H21 125.505 3.00 +E52 C32 C31 H21 126.343 2.30 +E52 C31 C32 C33 108.006 1.50 +E52 C31 C32 H22 125.997 2.30 +E52 C33 C32 H22 125.997 2.30 +E52 C29 C33 C32 108.006 1.50 +E52 C29 C33 H23 125.997 2.30 +E52 C32 C33 H23 125.997 2.30 +E52 C30 C34 N39 116.186 1.53 +E52 C30 C34 O40 120.888 3.00 +E52 N39 C34 O40 122.932 1.50 +E52 C38 C35 N39 108.532 3.00 +E52 C38 C35 C37 110.003 3.00 +E52 C38 C35 C36 110.288 2.57 +E52 N39 C35 C37 108.532 3.00 +E52 N39 C35 C36 108.610 3.00 +E52 C37 C35 C36 110.288 2.57 +E52 C35 C36 H36 109.474 1.50 +E52 C35 C36 H36A 109.474 1.50 +E52 C35 C36 H36B 109.474 1.50 +E52 H36 C36 H36A 109.381 1.55 +E52 H36 C36 H36B 109.381 1.55 +E52 H36A C36 H36B 109.381 1.55 +E52 C35 C37 O41 111.192 3.00 +E52 C35 C37 H37 109.410 1.50 +E52 C35 C37 H37A 109.410 1.50 +E52 O41 C37 H37 109.273 1.50 +E52 O41 C37 H37A 109.273 1.50 +E52 H37 C37 H37A 108.115 1.50 +E52 C35 C38 O42 111.192 3.00 +E52 C35 C38 H38 109.410 1.50 +E52 C35 C38 H38A 109.410 1.50 +E52 O42 C38 H38 109.273 1.50 +E52 O42 C38 H38A 109.273 1.50 +E52 H38 C38 H38A 108.115 1.50 +E52 C34 N39 C35 126.024 1.50 +E52 C34 N39 HN39 117.929 3.00 +E52 C35 N39 HN39 116.047 3.00 +E52 C37 O41 HO41 108.970 3.00 +E52 C38 O42 HO42 108.970 3.00 +E52 N20 RU N21 84.686 8.018 +E52 N20 RU C27 90.267 5.897 +E52 N20 RU C30 103.21 7.05 +E52 N20 RU C31 96.282 4.872 +E52 N20 RU C29 137.29 11.401 +E52 N20 RU C32 121.143 10.268 +E52 N20 RU C33 153.83 5.922 +E52 N21 RU C27 90.267 5.897 +E52 N21 RU C30 153.83 5.922 +E52 N21 RU C31 121.143 10.268 +E52 N21 RU C29 137.29 11.401 +E52 N21 RU C32 96.282 4.872 +E52 N21 RU C33 103.21 7.05 +E52 C27 RU C30 111.374 9.418 +E52 C27 RU C31 146.937 9.483 +E52 C27 RU C29 94.07 4.486 +E52 C27 RU C32 146.937 9.483 +E52 C27 RU C33 111.374 9.418 +E52 C30 RU C31 37.719 0.992 +E52 C30 RU C29 38.064 0.595 +E52 C30 RU C32 62.838 1.613 +E52 C30 RU C33 63.711 1.081 +E52 C31 RU C29 62.896 1.227 +E52 C31 RU C32 36.954 1.251 +E52 C31 RU C33 62.838 1.613 +E52 C29 RU C32 62.896 1.227 +E52 C29 RU C33 38.064 0.595 +E52 C32 RU C33 37.719 0.992 loop_ _chem_comp_tor.comp_id @@ -429,52 +482,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E52 CONST_1 O40 C34 N39 C35 0.000 0.000 0 -E52 var_1 C34 N39 C35 C36 101.108 20.000 1 -E52 var_2 N39 C35 C38 O42 -47.857 20.000 1 -E52 var_3 C35 C38 O42 HO42 139.931 20.000 1 -E52 var_4 N39 C35 C37 O41 -46.428 20.000 1 -E52 var_5 C35 C37 O41 HO41 -72.475 20.000 1 -E52 var_6 N39 C35 C36 H36 -53.393 20.000 1 -E52 var_7 O40 C34 C30 C31 -1.582 20.000 1 -E52 var_8 C34 C30 C31 C32 -179.778 20.000 1 -E52 var_9 C30 C31 C32 C33 -0.047 20.000 3 -E52 var_10 C31 C32 C33 RU -58.765 20.000 3 -E52 var_11 C32 C33 C29 RU -60.162 20.000 3 -E52 var_12 C33 C29 C30 C34 179.817 20.000 1 -E52 var_13 C32 C33 RU N20 3.400 20.000 1 -E52 var_14 C33 RU C30 C34 162.020 20.000 1 -E52 var_15 C33 RU C31 C30 82.588 20.000 1 -E52 var_16 C33 RU C32 C31 119.723 20.000 1 -E52 var_17 C33 RU N21 C4 -34.180 20.000 1 -E52 CONST_2 RU N21 C8 C9 180.000 0.000 0 -E52 CONST_3 N21 C8 C9 C13 180.000 0.000 0 -E52 CONST_4 N21 C8 C10 N20 -2.655 0.000 0 -E52 CONST_5 RU N21 C4 C3 0.000 0.000 0 -E52 CONST_6 N21 C4 C5 C9 0.000 0.000 0 -E52 CONST_7 N21 C4 C3 C2 180.000 0.000 0 -E52 CONST_8 C4 C3 C2 C1 0.000 0.000 0 -E52 var_18 C33 RU C27 O28 -137.533 20.000 1 -E52 var_19 C33 RU N20 C15 88.187 20.000 1 -E52 CONST_9 RU N20 C10 C8 0.000 0.000 0 -E52 CONST_10 N20 C10 C11 C17 -0.291 0.000 0 -E52 CONST_11 RU N20 C15 C16 180.000 0.000 0 -E52 CONST_12 N20 C15 C16 C17 0.000 0.000 0 -E52 CONST_13 C15 C16 C17 C11 0.000 0.000 0 -E52 CONST_14 C16 C17 C11 C12 180.000 0.000 0 -E52 CONST_15 C17 C11 C12 C18 1.355 0.000 0 -E52 CONST_16 C11 C12 C13 C14 180.000 0.000 0 -E52 CONST_17 C11 C12 C18 N22 180.000 0.000 0 -E52 CONST_18 C12 C18 N22 C14 -1.793 0.000 0 -E52 var_20 C18 N22 C7 H7 110.771 20.000 1 -E52 CONST_19 C18 N22 C14 C13 0.925 0.000 0 -E52 CONST_20 N22 C14 C13 C9 180.000 0.000 0 -E52 CONST_21 C14 C13 C9 C5 0.000 0.000 0 -E52 CONST_22 C13 C9 C5 C6 0.000 0.000 0 -E52 CONST_23 C9 C5 C6 C1 180.000 0.000 0 -E52 CONST_24 C5 C6 C1 O23 180.000 0.000 0 -E52 CONST_25 C6 C1 C2 C3 0.000 0.000 0 -E52 var_21 C6 C1 O23 HO23 44.687 20.000 1 +E52 const_91 C6 C1 C2 C3 0.000 0.0 1 +E52 const_94 O23 C1 C2 H2 0.000 0.0 1 +E52 sp2_sp2_89 C6 C1 O23 HO23 180.000 5.0 2 +E52 const_47 C2 C1 C6 C5 0.000 0.0 1 +E52 const_50 O23 C1 C6 H6 0.000 0.0 1 +E52 const_13 C10 C11 C12 C13 0.000 0.0 1 +E52 const_16 C17 C11 C12 C18 0.000 0.0 1 +E52 const_21 C10 C11 C17 C16 0.000 0.0 1 +E52 const_24 C12 C11 C17 H17 0.000 0.0 1 +E52 const_sp2_sp2_9 C11 C12 C13 C9 0.000 0.0 1 +E52 const_12 C18 C12 C13 C14 0.000 0.0 1 +E52 sp2_sp2_103 C13 C12 C18 N22 0.000 5.0 1 +E52 sp2_sp2_106 C11 C12 C18 O24 0.000 5.0 1 +E52 sp2_sp2_35 C12 C13 C14 N22 0.000 5.0 1 +E52 sp2_sp2_38 C9 C13 C14 O25 0.000 5.0 1 +E52 sp2_sp2_39 C13 C14 N22 C18 0.000 5.0 1 +E52 sp2_sp2_42 O25 C14 N22 C7 0.000 5.0 1 +E52 const_29 N20 C15 C16 C17 0.000 0.0 1 +E52 const_32 H15 C15 C16 F 0.000 0.0 1 +E52 const_33 C16 C15 N20 C10 0.000 0.0 1 +E52 const_25 C15 C16 C17 C11 0.000 0.0 1 +E52 const_28 F C16 C17 H17 0.000 0.0 1 +E52 sp2_sp2_43 C12 C18 N22 C14 0.000 5.0 1 +E52 sp2_sp2_46 O24 C18 N22 C7 0.000 5.0 1 +E52 const_63 C1 C2 C3 C4 0.000 0.0 1 +E52 const_66 H2 C2 C3 H3 0.000 0.0 1 +E52 const_107 C33 C29 C30 C31 0.000 0.0 1 +E52 const_110 H20 C29 C30 C34 0.000 0.0 1 +E52 const_67 C30 C29 C33 C32 0.000 0.0 1 +E52 const_70 H20 C29 C33 H23 0.000 0.0 1 +E52 const_79 C29 C30 C31 C32 0.000 0.0 1 +E52 const_82 C34 C30 C31 H21 0.000 0.0 1 +E52 sp2_sp2_111 C29 C30 C34 N39 180.000 5.0 2 +E52 sp2_sp2_114 C31 C30 C34 O40 180.000 5.0 2 +E52 const_75 C30 C31 C32 C33 0.000 0.0 1 +E52 const_78 H21 C31 C32 H22 0.000 0.0 1 +E52 const_59 C2 C3 C4 C5 0.000 0.0 1 +E52 const_62 H3 C3 C4 N21 0.000 0.0 1 +E52 const_71 C31 C32 C33 C29 0.000 0.0 1 +E52 const_74 H22 C32 C33 H23 0.000 0.0 1 +E52 sp2_sp2_115 C30 C34 N39 C35 180.000 5.0 2 +E52 sp2_sp2_118 O40 C34 N39 HN39 180.000 5.0 2 +E52 sp3_sp3_22 C38 C35 C36 H36 60.000 10.0 3 +E52 sp3_sp3_10 C38 C35 C37 O41 180.000 10.0 3 +E52 sp3_sp3_1 N39 C35 C38 O42 180.000 10.0 3 +E52 sp2_sp3_8 C34 N39 C35 C38 120.000 20.0 6 +E52 sp3_sp3_28 C35 C37 O41 HO41 180.000 10.0 3 +E52 sp3_sp3_31 C35 C38 O42 HO42 180.000 10.0 3 +E52 const_95 C5 C4 N21 C8 0.000 0.0 1 +E52 const_55 C3 C4 C5 C6 0.000 0.0 1 +E52 const_58 N21 C4 C5 C9 0.000 0.0 1 +E52 const_51 C4 C5 C6 C1 0.000 0.0 1 +E52 const_54 C9 C5 C6 H6 0.000 0.0 1 +E52 const_83 C4 C5 C9 C8 0.000 0.0 1 +E52 const_86 C6 C5 C9 C13 0.000 0.0 1 +E52 sp2_sp3_1 C14 N22 C7 H7 150.000 20.0 6 +E52 const_87 C9 C8 N21 C4 0.000 0.0 1 +E52 const_sp2_sp2_1 N21 C8 C9 C5 0.000 0.0 1 +E52 const_sp2_sp2_4 C10 C8 C9 C13 0.000 0.0 1 +E52 const_97 C11 C10 C8 C9 0.000 0.0 1 +E52 const_100 N20 C10 C8 N21 0.000 0.0 1 +E52 const_sp2_sp2_5 C12 C13 C9 C8 0.000 0.0 1 +E52 const_sp2_sp2_8 C14 C13 C9 C5 0.000 0.0 1 +E52 const_17 C8 C10 C11 C12 0.000 0.0 1 +E52 const_20 N20 C10 C11 C17 0.000 0.0 1 +E52 const_101 C11 C10 N20 C15 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -484,55 +557,140 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -E52 chir_01 C29 RU C30 C33 negativ -E52 chir_02 C30 RU C29 C31 positiv -E52 chir_03 C31 RU C30 C32 positiv -E52 chir_04 C32 RU C31 C33 positiv -E52 chir_05 C33 RU C29 C32 negativ -E52 chir_06 C35 C36 C37 C38 negativ +E52 chir_1 C35 N39 C38 C37 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -E52 plan-1 C1 0.020 -E52 plan-1 C2 0.020 -E52 plan-1 C6 0.020 -E52 plan-1 O23 0.020 -E52 plan-1 C3 0.020 -E52 plan-1 H2 0.020 -E52 plan-1 C4 0.020 -E52 plan-1 H3 0.020 -E52 plan-1 C5 0.020 -E52 plan-1 N21 0.020 -E52 plan-1 C9 0.020 -E52 plan-1 H6 0.020 -E52 plan-1 C8 0.020 -E52 plan-1 C13 0.020 -E52 plan-1 C12 0.020 -E52 plan-1 C14 0.020 -E52 plan-1 N22 0.020 -E52 plan-1 O25 0.020 -E52 plan-1 RU 0.020 -E52 plan-1 C7 0.020 -E52 plan-1 C18 0.020 -E52 plan-1 C10 0.020 -E52 plan-1 C11 0.020 -E52 plan-1 C15 0.020 -E52 plan-1 C16 0.020 -E52 plan-1 C17 0.020 -E52 plan-1 N20 0.020 -E52 plan-1 H15 0.020 -E52 plan-1 F 0.020 -E52 plan-1 H17 0.020 -E52 plan-1 O24 0.020 -E52 plan-2 C34 0.020 -E52 plan-2 C30 0.020 -E52 plan-2 N39 0.020 -E52 plan-2 O40 0.020 -E52 plan-2 HN39 0.020 -E52 plan-3 N39 0.020 -E52 plan-3 C34 0.020 -E52 plan-3 C35 0.020 -E52 plan-3 HN39 0.020 +E52 plan-1 C1 0.020 +E52 plan-1 C2 0.020 +E52 plan-1 C3 0.020 +E52 plan-1 C4 0.020 +E52 plan-1 C5 0.020 +E52 plan-1 C6 0.020 +E52 plan-1 C9 0.020 +E52 plan-1 H2 0.020 +E52 plan-1 H3 0.020 +E52 plan-1 H6 0.020 +E52 plan-1 N21 0.020 +E52 plan-1 O23 0.020 +E52 plan-2 C10 0.020 +E52 plan-2 C11 0.020 +E52 plan-2 C12 0.020 +E52 plan-2 C13 0.020 +E52 plan-2 C14 0.020 +E52 plan-2 C17 0.020 +E52 plan-2 C18 0.020 +E52 plan-2 C5 0.020 +E52 plan-2 C8 0.020 +E52 plan-2 C9 0.020 +E52 plan-2 N20 0.020 +E52 plan-2 N21 0.020 +E52 plan-3 C10 0.020 +E52 plan-3 C11 0.020 +E52 plan-3 C12 0.020 +E52 plan-3 C15 0.020 +E52 plan-3 C16 0.020 +E52 plan-3 C17 0.020 +E52 plan-3 C8 0.020 +E52 plan-3 F 0.020 +E52 plan-3 H15 0.020 +E52 plan-3 H17 0.020 +E52 plan-3 N20 0.020 +E52 plan-4 C10 0.020 +E52 plan-4 C13 0.020 +E52 plan-4 C3 0.020 +E52 plan-4 C4 0.020 +E52 plan-4 C5 0.020 +E52 plan-4 C6 0.020 +E52 plan-4 C8 0.020 +E52 plan-4 C9 0.020 +E52 plan-4 N21 0.020 +E52 plan-5 C29 0.020 +E52 plan-5 C30 0.020 +E52 plan-5 C31 0.020 +E52 plan-5 C32 0.020 +E52 plan-5 C33 0.020 +E52 plan-5 C34 0.020 +E52 plan-5 H20 0.020 +E52 plan-5 H21 0.020 +E52 plan-5 H22 0.020 +E52 plan-5 H23 0.020 +E52 plan-6 C13 0.020 +E52 plan-6 C14 0.020 +E52 plan-6 N22 0.020 +E52 plan-6 O25 0.020 +E52 plan-7 C12 0.020 +E52 plan-7 C18 0.020 +E52 plan-7 N22 0.020 +E52 plan-7 O24 0.020 +E52 plan-8 C14 0.020 +E52 plan-8 C18 0.020 +E52 plan-8 C7 0.020 +E52 plan-8 N22 0.020 +E52 plan-9 C30 0.020 +E52 plan-9 C34 0.020 +E52 plan-9 N39 0.020 +E52 plan-9 O40 0.020 +E52 plan-10 C34 0.020 +E52 plan-10 C35 0.020 +E52 plan-10 HN39 0.020 +E52 plan-10 N39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E52 ring-1 C1 YES +E52 ring-1 C2 YES +E52 ring-1 C3 YES +E52 ring-1 C4 YES +E52 ring-1 C5 YES +E52 ring-1 C6 YES +E52 ring-2 C8 YES +E52 ring-2 C9 YES +E52 ring-2 C10 YES +E52 ring-2 C11 YES +E52 ring-2 C12 YES +E52 ring-2 C13 YES +E52 ring-3 C10 YES +E52 ring-3 C11 YES +E52 ring-3 C15 YES +E52 ring-3 C16 YES +E52 ring-3 C17 YES +E52 ring-3 N20 YES +E52 ring-4 C12 NO +E52 ring-4 C13 NO +E52 ring-4 C14 NO +E52 ring-4 C18 NO +E52 ring-4 N22 NO +E52 ring-5 C4 YES +E52 ring-5 C5 YES +E52 ring-5 C8 YES +E52 ring-5 C9 YES +E52 ring-5 N21 YES +E52 ring-6 C29 YES +E52 ring-6 C30 YES +E52 ring-6 C31 YES +E52 ring-6 C32 YES +E52 ring-6 C33 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E52 acedrg 290 "dictionary generator" +E52 acedrg_database 12 "data source" +E52 rdkit 2019.09.1 "Chemoinformatics tool" +E52 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +E52 servalcat 0.4.62 'optimization tool' diff --git a/e/EFE.cif b/e/EFE.cif new file mode 100644 index 0000000000..bd0f08b4f7 --- /dev/null +++ b/e/EFE.cif @@ -0,0 +1,348 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +EFE EFE "ENANTIO-PYOCHELIN FE(III)" NON-POLYMER 35 21 . + +data_comp_EFE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +EFE FE3 FE3 FE FE 2.00 60.757 -16.530 -11.098 +EFE C1 C1 C CR6 0 61.814 -14.460 -12.609 +EFE N1 N1 N NRD5 0 62.872 -16.790 -11.076 +EFE O1 O1 O OC -1 60.938 -15.363 -12.589 +EFE S1 S1 S S2 0 64.371 -15.494 -9.538 +EFE C2 C2 C CR16 0 61.562 -13.365 -13.480 +EFE N2 N2 N N30 0 61.042 -18.169 -9.796 +EFE S2 S2 S S2 0 62.588 -20.188 -9.024 +EFE C3 C3 C CR16 0 62.469 -12.330 -13.580 +EFE C4 C4 C CR16 0 63.627 -12.351 -12.840 +EFE C5 C5 C CR16 0 63.896 -13.410 -11.987 +EFE C6 C6 C CR6 0 63.012 -14.486 -11.842 +EFE C12 C12 C CR5 0 63.327 -15.603 -10.922 +EFE C13 C13 C CH2 0 64.732 -17.247 -9.561 +EFE C14 C14 C CH1 0 63.492 -17.842 -10.228 +EFE C15 C15 C CH1 0 62.418 -18.386 -9.278 +EFE C16 C16 C CH2 0 61.436 -20.559 -10.355 +EFE C17 C17 C CH1 0 60.405 -19.400 -10.335 +EFE C18 C18 C CH3 0 60.141 -17.336 -8.985 +EFE C19 C19 C C 0 59.878 -19.103 -11.749 +EFE O20 O20 O O 0 58.965 -19.838 -12.189 +EFE O21 O21 O OC -1 60.399 -18.142 -12.362 +EFE H2 H2 H H 0 60.770 -13.351 -13.988 +EFE H3 H3 H H 0 62.291 -11.607 -14.160 +EFE H4 H4 H H 0 64.243 -11.640 -12.911 +EFE H5 H5 H H 0 64.694 -13.403 -11.490 +EFE H13 H13 H H 0 64.861 -17.590 -8.649 +EFE H13A H13A H H 0 65.539 -17.427 -10.091 +EFE H14 H14 H H 0 63.776 -18.581 -10.820 +EFE H15 H15 H H 0 62.528 -17.958 -8.380 +EFE H16 H16 H H 0 60.998 -21.417 -10.190 +EFE H16A H16A H H 0 61.914 -20.602 -11.206 +EFE H17 H17 H H 0 59.654 -19.678 -9.758 +EFE H18 H18 H H 0 59.963 -17.772 -8.137 +EFE H18A H18A H H 0 59.305 -17.195 -9.456 +EFE H18B H18B H H 0 60.554 -16.475 -8.819 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EFE C1 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>,2|H<1>} +EFE N1 N[5](C[5]C[6a]S[5])(C[5]C[5]2H){1|N<3>,1|S<2>,2|C<3>,3|H<1>} +EFE O1 O(C[6a]C[6a]2) +EFE S1 S[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<4>,1|H<1>,2|C<3>} +EFE C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +EFE N2 N[5](C[5]C[5]S[5]H)(C[5]C[5]CH)(CH3){1|C<4>,1|N<2>,3|H<1>} +EFE S2 S[5](C[5]C[5]N[5]H)(C[5]C[5]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>} +EFE C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +EFE C4 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +EFE C5 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|S<2>} +EFE C6 C[6a](C[5]N[5]S[5])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,2|H<1>} +EFE C12 C[5](C[6a]C[6a]2)(N[5]C[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>} +EFE C13 C[5](C[5]C[5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|H<1>,1|N<3>,1|S<2>} +EFE C14 C[5](C[5]N[5]S[5]H)(C[5]S[5]HH)(N[5]C[5])(H){1|C<3>,3|C<4>} +EFE C15 C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(S[5]C[5])(H){1|S<2>,2|C<3>,5|H<1>} +EFE C16 C[5](C[5]N[5]CH)(S[5]C[5])(H)2{1|H<1>,2|C<4>} +EFE C17 C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>} +EFE C18 C(N[5]C[5]2)(H)3 +EFE C19 C(C[5]C[5]N[5]H)(O)2 +EFE O20 O(CC[5]O) +EFE O21 O(CC[5]O) +EFE H2 H(C[6a]C[6a]2) +EFE H3 H(C[6a]C[6a]2) +EFE H4 H(C[6a]C[6a]2) +EFE H5 H(C[6a]C[6a]2) +EFE H13 H(C[5]C[5]S[5]H) +EFE H13A H(C[5]C[5]S[5]H) +EFE H14 H(C[5]C[5]2N[5]) +EFE H15 H(C[5]C[5]N[5]S[5]) +EFE H16 H(C[5]C[5]S[5]H) +EFE H16A H(C[5]C[5]S[5]H) +EFE H17 H(C[5]C[5]N[5]C) +EFE H18 H(CN[5]HH) +EFE H18A H(CN[5]HH) +EFE H18B H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +EFE N1 FE3 SING n 2.17 0.06 2.17 0.06 +EFE O1 FE3 SING n 1.98 0.09 1.98 0.09 +EFE N2 FE3 SING n 2.17 0.06 2.17 0.06 +EFE FE3 O21 SING n 2.03 0.08 2.03 0.08 +EFE C1 O1 SINGLE n 1.255 0.0200 1.255 0.0200 +EFE C1 C2 DOUBLE y 1.424 0.0147 1.424 0.0147 +EFE C1 C6 SINGLE y 1.411 0.0200 1.411 0.0200 +EFE N1 C12 DOUBLE n 1.276 0.0100 1.276 0.0100 +EFE N1 C14 SINGLE n 1.479 0.0100 1.479 0.0100 +EFE S1 C12 SINGLE n 1.742 0.0152 1.742 0.0152 +EFE S1 C13 SINGLE n 1.807 0.0186 1.807 0.0186 +EFE C2 C3 SINGLE y 1.382 0.0125 1.382 0.0125 +EFE N2 C15 SINGLE n 1.454 0.0200 1.454 0.0200 +EFE N2 C17 SINGLE n 1.470 0.0121 1.470 0.0121 +EFE N2 C18 SINGLE n 1.460 0.0100 1.460 0.0100 +EFE S2 C15 SINGLE n 1.830 0.0192 1.830 0.0192 +EFE S2 C16 SINGLE n 1.800 0.0100 1.800 0.0100 +EFE C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +EFE C4 C5 SINGLE y 1.385 0.0102 1.385 0.0102 +EFE C5 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 +EFE C6 C12 SINGLE n 1.475 0.0100 1.475 0.0100 +EFE C13 C14 SINGLE n 1.520 0.0123 1.520 0.0123 +EFE C14 C15 SINGLE n 1.518 0.0129 1.518 0.0129 +EFE C16 C17 SINGLE n 1.546 0.0174 1.546 0.0174 +EFE C17 C19 SINGLE n 1.536 0.0100 1.536 0.0100 +EFE C19 O20 DOUBLE n 1.252 0.0117 1.252 0.0117 +EFE C19 O21 SINGLE n 1.252 0.0117 1.252 0.0117 +EFE C2 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +EFE C3 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +EFE C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +EFE C5 H5 SINGLE n 1.085 0.0150 0.942 0.0155 +EFE C13 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +EFE C13 H13A SINGLE n 1.092 0.0100 0.982 0.0161 +EFE C14 H14 SINGLE n 1.092 0.0100 0.988 0.0162 +EFE C15 H15 SINGLE n 1.092 0.0100 0.997 0.0200 +EFE C16 H16 SINGLE n 1.092 0.0100 0.977 0.0101 +EFE C16 H16A SINGLE n 1.092 0.0100 0.977 0.0101 +EFE C17 H17 SINGLE n 1.092 0.0100 0.986 0.0125 +EFE C18 H18 SINGLE n 1.092 0.0100 0.968 0.0168 +EFE C18 H18A SINGLE n 1.092 0.0100 0.968 0.0168 +EFE C18 H18B SINGLE n 1.092 0.0100 0.968 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +EFE FE3 O1 C1 109.47 5.0 +EFE FE3 O21 C19 109.47 5.0 +EFE O1 C1 C2 119.378 2.94 +EFE O1 C1 C6 120.799 3.00 +EFE C2 C1 C6 119.823 1.50 +EFE C12 N1 C14 108.995 3.00 +EFE C12 S1 C13 109.471 3.00 +EFE C1 C2 C3 120.377 1.50 +EFE C1 C2 H2 119.396 1.50 +EFE C3 C2 H2 120.226 1.50 +EFE C15 N2 C17 108.354 3.00 +EFE C15 N2 C18 114.914 3.00 +EFE C17 N2 C18 112.627 1.50 +EFE C15 S2 C16 93.435 2.35 +EFE C2 C3 C4 120.124 1.50 +EFE C2 C3 H3 119.743 1.50 +EFE C4 C3 H3 120.133 1.50 +EFE C3 C4 C5 119.736 1.50 +EFE C3 C4 H4 120.218 1.50 +EFE C5 C4 H4 120.046 1.50 +EFE C4 C5 C6 121.002 1.50 +EFE C4 C5 H5 119.757 1.50 +EFE C6 C5 H5 119.241 1.50 +EFE C1 C6 C5 118.937 2.74 +EFE C1 C6 C12 120.575 2.10 +EFE C5 C6 C12 120.488 2.73 +EFE N1 C12 S1 116.781 3.00 +EFE N1 C12 C6 122.161 1.50 +EFE S1 C12 C6 121.058 3.00 +EFE S1 C13 C14 106.697 3.00 +EFE S1 C13 H13 109.952 1.60 +EFE S1 C13 H13A 109.952 1.60 +EFE C14 C13 H13 110.505 1.50 +EFE C14 C13 H13A 110.505 1.50 +EFE H13 C13 H13A 108.541 1.50 +EFE N1 C14 C13 105.179 3.00 +EFE N1 C14 C15 108.813 3.00 +EFE N1 C14 H14 108.892 1.50 +EFE C13 C14 C15 114.334 3.00 +EFE C13 C14 H14 110.448 1.99 +EFE C15 C14 H14 110.510 3.00 +EFE N2 C15 S2 106.148 2.71 +EFE N2 C15 C14 110.595 3.00 +EFE N2 C15 H15 110.724 1.73 +EFE S2 C15 C14 110.693 3.00 +EFE S2 C15 H15 108.102 1.85 +EFE C14 C15 H15 110.010 2.80 +EFE S2 C16 C17 104.868 1.50 +EFE S2 C16 H16 110.191 2.28 +EFE S2 C16 H16A 110.191 2.28 +EFE C17 C16 H16 110.968 3.00 +EFE C17 C16 H16A 110.968 3.00 +EFE H16 C16 H16A 109.235 2.19 +EFE N2 C17 C16 103.019 3.00 +EFE N2 C17 C19 111.233 3.00 +EFE N2 C17 H17 109.516 1.50 +EFE C16 C17 C19 112.316 3.00 +EFE C16 C17 H17 109.842 3.00 +EFE C19 C17 H17 109.588 1.50 +EFE N2 C18 H18 109.529 1.50 +EFE N2 C18 H18A 109.529 1.50 +EFE N2 C18 H18B 109.529 1.50 +EFE H18 C18 H18A 109.447 1.93 +EFE H18 C18 H18B 109.447 1.93 +EFE H18A C18 H18B 109.447 1.93 +EFE C17 C19 O20 117.202 3.00 +EFE C17 C19 O21 117.202 3.00 +EFE O20 C19 O21 125.597 1.52 +EFE N1 FE3 O1 90.794 6.733 +EFE N1 FE3 O21 89.971 8.348 +EFE N1 FE3 N2 84.802 9.087 +EFE O1 FE3 O21 90.017 8.786 +EFE O1 FE3 N2 165.556 7.794 +EFE O21 FE3 N2 89.971 8.348 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +EFE const_23 C2 C1 C6 C5 0.000 0.0 1 +EFE const_26 O1 C1 C6 C12 0.000 0.0 1 +EFE const_sp2_sp2_3 C6 C1 C2 C3 0.000 0.0 1 +EFE const_sp2_sp2_6 O1 C1 C2 H2 0.000 0.0 1 +EFE sp2_sp2_27 N1 C12 C6 C1 180.000 5.0 2 +EFE sp2_sp2_30 S1 C12 C6 C5 180.000 5.0 2 +EFE sp3_sp3_4 S1 C13 C14 N1 -60.000 10.0 3 +EFE sp3_sp3_46 N1 C14 C15 N2 180.000 10.0 3 +EFE sp3_sp3_26 S2 C16 C17 C19 60.000 10.0 3 +EFE sp2_sp3_6 O20 C19 C17 N2 0.000 20.0 6 +EFE sp2_sp2_1 S1 C12 N1 C14 0.000 5.0 1 +EFE sp2_sp3_3 C12 N1 C14 C13 0.000 20.0 6 +EFE sp3_sp3_1 C14 C13 S1 C12 60.000 10.0 3 +EFE const_sp2_sp2_7 C1 C2 C3 C4 0.000 0.0 1 +EFE const_10 H2 C2 C3 H3 0.000 0.0 1 +EFE sp3_sp3_14 S2 C15 N2 C18 180.000 10.0 3 +EFE sp3_sp3_37 C19 C17 N2 C18 180.000 10.0 3 +EFE sp3_sp3_41 H18 C18 N2 C15 -60.000 10.0 3 +EFE sp3_sp3_19 N2 C15 S2 C16 -60.000 10.0 3 +EFE sp3_sp3_22 C17 C16 S2 C15 60.000 10.0 3 +EFE const_11 C2 C3 C4 C5 0.000 0.0 1 +EFE const_14 H3 C3 C4 H4 0.000 0.0 1 +EFE const_15 C3 C4 C5 C6 0.000 0.0 1 +EFE const_18 H4 C4 C5 H5 0.000 0.0 1 +EFE const_19 C4 C5 C6 C1 0.000 0.0 1 +EFE const_22 H5 C5 C6 C12 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +EFE chir_1 C14 N1 C15 C13 positive +EFE chir_2 C15 S2 N2 C14 positive +EFE chir_3 C17 N2 C16 C19 positive +EFE chir_4 N2 C15 C17 C18 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +EFE plan-1 C1 0.020 +EFE plan-1 C12 0.020 +EFE plan-1 C2 0.020 +EFE plan-1 C3 0.020 +EFE plan-1 C4 0.020 +EFE plan-1 C5 0.020 +EFE plan-1 C6 0.020 +EFE plan-1 H2 0.020 +EFE plan-1 H3 0.020 +EFE plan-1 H4 0.020 +EFE plan-1 H5 0.020 +EFE plan-1 O1 0.020 +EFE plan-2 C12 0.020 +EFE plan-2 C6 0.020 +EFE plan-2 N1 0.020 +EFE plan-2 S1 0.020 +EFE plan-3 C17 0.020 +EFE plan-3 C19 0.020 +EFE plan-3 O20 0.020 +EFE plan-3 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EFE ring-1 C1 YES +EFE ring-1 C2 YES +EFE ring-1 C3 YES +EFE ring-1 C4 YES +EFE ring-1 C5 YES +EFE ring-1 C6 YES +EFE ring-2 N1 NO +EFE ring-2 S1 NO +EFE ring-2 C12 NO +EFE ring-2 C13 NO +EFE ring-2 C14 NO +EFE ring-3 N2 NO +EFE ring-3 S2 NO +EFE ring-3 C15 NO +EFE ring-3 C16 NO +EFE ring-3 C17 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EFE acedrg 290 "dictionary generator" +EFE acedrg_database 12 "data source" +EFE rdkit 2019.09.1 "Chemoinformatics tool" +EFE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +EFE servalcat 0.4.62 'optimization tool' diff --git a/e/EFK.cif b/e/EFK.cif new file mode 100644 index 0000000000..c2d274d0c8 --- /dev/null +++ b/e/EFK.cif @@ -0,0 +1,76 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +EFK EFK oxidanyl(oxidanylidene)molybdenum NON-POLYMER 3 2 . + +data_comp_EFK + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +EFK MO MO MO MO 3.00 -5.475 -2.364 -17.313 +EFK OT1 OT1 O O -2 -3.896 -1.851 -17.353 +EFK OT2 OT2 O O -1 -5.700 -1.788 -18.854 +EFK H1 H1 H H 0 -6.549 -1.726 -19.018 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EFK OT1 O +EFK OT2 O(H) +EFK H1 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +EFK OT2 MO SING n 1.66 0.02 1.66 0.02 +EFK MO OT1 DOUB n 1.66 0.02 1.66 0.02 +EFK OT2 H1 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +EFK MO OT2 H1 109.47 5.0 +EFK OT2 MO OT1 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EFK acedrg 289 "dictionary generator" +EFK acedrg_database 12 "data source" +EFK rdkit 2019.09.1 "Chemoinformatics tool" +EFK servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +EFK servalcat 0.4.62 'optimization tool' diff --git a/e/EMC.cif b/e/EMC.cif index 0346d3e173..67bfcf6aaf 100644 --- a/e/EMC.cif +++ b/e/EMC.cif @@ -7,26 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EMC EMC 'ETHYL MERCURY ION ' NON-POLYMER 8 3 . +EMC EMC "ETHYL MERCURY ION" NON-POLYMER 7 2 . data_comp_EMC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EMC C2 C CH3 0.000 0.000 0.000 0.000 -EMC H21 H H 0.000 -0.721 -0.566 0.521 -EMC H22 H H 0.000 0.789 0.268 0.646 -EMC H23 H H 0.000 -0.444 0.864 -0.411 -EMC C1 C CH2 0.000 0.536 -0.808 -1.080 -EMC H12 H H 0.000 -0.296 -1.170 -1.687 -EMC H11 H H 0.000 1.066 -1.658 -0.646 -EMC HG HG HG 1.000 1.814 0.267 -2.248 +EMC HG HG HG HG 1.00 16.606 53.343 33.419 +EMC C1 C1 C CH2 -1 16.177 51.792 32.102 +EMC C2 C2 C CH3 0 14.741 51.891 31.659 +EMC H11 H11 H H 0 16.317 50.963 32.534 +EMC H12 H12 H H 0 16.744 51.853 31.348 +EMC H21 H21 H H 0 14.160 51.828 32.434 +EMC H22 H22 H H 0 14.542 51.166 31.044 +EMC H23 H23 H H 0 14.598 52.743 31.215 loop_ _chem_comp_tree.comp_id @@ -34,31 +36,44 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -EMC C2 n/a C1 START -EMC H21 C2 . . -EMC H22 C2 . . -EMC H23 C2 . . -EMC C1 C2 HG . -EMC H12 C1 . . -EMC H11 C1 . . -EMC HG C1 . END +EMC C2 n/a C1 START +EMC H21 C2 . . +EMC H22 C2 . . +EMC H23 C2 . . +EMC C1 C2 HG . +EMC H12 C1 . . +EMC H11 C1 . . +EMC HG C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EMC C1 C(CH3)(H)2 +EMC C2 C(CHH)(H)3 +EMC H11 H(CCH) +EMC H12 H(CCH) +EMC H21 H(CCHH) +EMC H22 H(CCHH) +EMC H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EMC HG C1 single 2.362 0.020 2.362 0.020 -EMC C1 C2 single 1.513 0.020 1.513 0.020 -EMC H11 C1 single 1.089 0.010 0.989 0.005 -EMC H12 C1 single 1.089 0.010 0.989 0.005 -EMC H21 C2 single 1.089 0.010 0.989 0.005 -EMC H22 C2 single 1.089 0.010 0.989 0.005 -EMC H23 C2 single 1.089 0.010 0.989 0.005 +EMC HG C1 SING n 2.08 0.03 2.08 0.03 +EMC C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +EMC C1 H11 SINGLE n 1.092 0.0100 0.945 0.0129 +EMC C1 H12 SINGLE n 1.092 0.0100 0.945 0.0129 +EMC C2 H21 SINGLE n 1.092 0.0100 0.971 0.0161 +EMC C2 H22 SINGLE n 1.092 0.0100 0.971 0.0161 +EMC C2 H23 SINGLE n 1.092 0.0100 0.971 0.0161 loop_ _chem_comp_angle.comp_id @@ -67,18 +82,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EMC H21 C2 H22 109.470 3.000 -EMC H21 C2 H23 109.470 3.000 -EMC H22 C2 H23 109.470 3.000 -EMC H21 C2 C1 109.470 3.000 -EMC H22 C2 C1 109.470 3.000 -EMC H23 C2 C1 109.470 3.000 -EMC C2 C1 H12 109.470 3.000 -EMC C2 C1 H11 109.470 3.000 -EMC C2 C1 HG 109.500 3.000 -EMC H12 C1 H11 107.900 3.000 -EMC H12 C1 HG 109.500 3.000 -EMC H11 C1 HG 109.500 3.000 +EMC HG C1 C2 109.47 5.0 +EMC HG C1 H11 109.47 5.0 +EMC HG C1 H12 109.47 5.0 +EMC C2 C1 H11 109.471 3.00 +EMC C2 C1 H12 109.471 3.00 +EMC H11 C1 H12 109.471 3.00 +EMC C1 C2 H21 109.211 1.50 +EMC C1 C2 H22 109.211 1.50 +EMC C1 C2 H23 109.211 1.50 +EMC H21 C2 H22 109.363 1.50 +EMC H21 C2 H23 109.363 1.50 +EMC H22 C2 H23 109.363 1.50 loop_ _chem_comp_tor.comp_id @@ -90,4 +105,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EMC var_1 H23 C2 C1 HG 54.761 20.000 3 +EMC sp3_sp3_1 H11 C1 C2 H21 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EMC acedrg 287 "dictionary generator" +EMC acedrg_database 12 "data source" +EMC rdkit 2019.09.1 "Chemoinformatics tool" +EMC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +EMC servalcat 0.4.62 'optimization tool' diff --git a/e/EMT.cif b/e/EMT.cif index 68e718433c..8f4aebe088 100644 --- a/e/EMT.cif +++ b/e/EMT.cif @@ -7,40 +7,42 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -EMT EMT '2-(ETHYLMERCURI-THIO)-BENZOIC ACID ' NON-POLYMER 22 13 . +EMT EMT "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" NON-POLYMER 21 12 . data_comp_EMT + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EMT OD1 O OC -0.500 0.000 0.000 0.000 -EMT CG C C 0.000 0.277 -0.771 0.945 -EMT OD2 O OC -0.500 1.196 -0.478 1.743 -EMT CZ C CR6 0.000 -0.476 -2.025 1.119 -EMT CE2 C CR16 0.000 -0.172 -2.887 2.177 -EMT HE2 H H 0.000 0.616 -2.633 2.875 -EMT CD2 C CR16 0.000 -0.876 -4.061 2.330 -EMT HD2 H H 0.000 -0.637 -4.730 3.147 -EMT CG1 C CR16 0.000 -1.889 -4.391 1.443 -EMT HG1 H H 0.000 -2.437 -5.316 1.573 -EMT CD1 C CR16 0.000 -2.206 -3.549 0.398 -EMT HD1 H H 0.000 -3.000 -3.814 -0.289 -EMT CE1 C CR6 0.000 -1.507 -2.359 0.226 -EMT SD S S2 0.000 -1.909 -1.281 -1.108 -EMT HG HG HG 0.000 -3.534 0.064 -0.072 -EMT C1 C CH2 0.000 -4.986 1.265 0.855 -EMT H11 H H 0.000 -4.585 1.663 1.790 -EMT H12 H H 0.000 -5.873 0.665 1.067 -EMT C2 C CH3 0.000 -5.360 2.422 -0.074 -EMT H23 H H 0.000 -4.500 3.007 -0.281 -EMT H22 H H 0.000 -5.749 2.038 -0.983 -EMT H21 H H 0.000 -6.093 3.030 0.390 +EMT HG HG HG HG 2.00 1.485 0.004 9.928 +EMT SD SD S S1 -1 1.670 0.879 12.318 +EMT C1 C1 C CH2 -1 1.266 -0.605 8.036 +EMT C2 C2 C CH3 0 -0.192 -0.850 7.747 +EMT CE1 CE1 C CR6 0 3.273 1.083 12.768 +EMT CD1 CD1 C CR16 0 3.805 0.312 13.786 +EMT CG1 CG1 C CR16 0 5.126 0.471 14.169 +EMT CD2 CD2 C CR16 0 5.919 1.401 13.537 +EMT CE2 CE2 C CR16 0 5.394 2.176 12.520 +EMT CZ CZ C CR6 0 4.069 2.030 12.121 +EMT CG CG C C 0 3.520 2.888 11.009 +EMT OD2 OD2 O OC -1 2.878 3.919 11.325 +EMT OD1 OD1 O O 0 3.735 2.524 9.827 +EMT H11 H11 H H 0 1.754 -1.400 7.887 +EMT H12 H12 H H 0 1.588 0.070 7.460 +EMT H21 H21 H H 0 -0.705 -0.059 7.983 +EMT H22 H22 H H 0 -0.503 -1.607 8.270 +EMT H23 H23 H H 0 -0.306 -1.039 6.802 +EMT HD1 HD1 H H 0 3.263 -0.321 14.215 +EMT HG1 HG1 H H 0 5.482 -0.062 14.867 +EMT HD2 HD2 H H 0 6.819 1.511 13.797 +EMT HE2 HE2 H H 0 5.938 2.812 12.088 loop_ _chem_comp_tree.comp_id @@ -48,61 +50,88 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -EMT OD1 n/a CG START -EMT CG OD1 CZ . -EMT OD2 CG . . -EMT CZ CG CE1 . -EMT CE2 CZ CD2 . -EMT HE2 CE2 . . +EMT OD1 n/a CG START +EMT CG OD1 CZ . +EMT OD2 CG . . +EMT CZ CG CE1 . +EMT CE2 CZ CD2 . +EMT HE2 CE2 . . EMT CD2 CE2 CG1 . -EMT HD2 CD2 . . +EMT HD2 CD2 . . EMT CG1 CD2 CD1 . -EMT HG1 CG1 . . +EMT HG1 CG1 . . EMT CD1 CG1 HD1 . -EMT HD1 CD1 . . -EMT CE1 CZ SD . -EMT SD CE1 HG . -EMT HG SD C1 . -EMT C1 HG C2 . -EMT H11 C1 . . -EMT H12 C1 . . -EMT C2 C1 H21 . -EMT H23 C2 . . -EMT H22 C2 . . -EMT H21 C2 . END -EMT CE1 CD1 . ADD +EMT HD1 CD1 . . +EMT CE1 CZ SD . +EMT SD CE1 HG . +EMT HG SD C1 . +EMT C1 HG C2 . +EMT H11 C1 . . +EMT H12 C1 . . +EMT C2 C1 H21 . +EMT H23 C2 . . +EMT H22 C2 . . +EMT H21 C2 . END +EMT CE1 CD1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EMT SD S(C[6a]C[6a]2) +EMT C1 C(CH3)(H)2 +EMT C2 C(CHH)(H)3 +EMT CE1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(S){1|C<3>,2|H<1>} +EMT CD1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +EMT CG1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|S<1>} +EMT CD2 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +EMT CE2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<1>} +EMT CZ C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>} +EMT CG C(C[6a]C[6a]2)(O)2 +EMT OD2 O(CC[6a]O) +EMT OD1 O(CC[6a]O) +EMT H11 H(CCH) +EMT H12 H(CCH) +EMT H21 H(CCHH) +EMT H22 H(CCHH) +EMT H23 H(CCHH) +EMT HD1 H(C[6a]C[6a]2) +EMT HG1 H(C[6a]C[6a]2) +EMT HD2 H(C[6a]C[6a]2) +EMT HE2 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EMT HG SD single 2.600 0.020 2.600 0.020 -EMT SD CE1 single 1.695 0.020 1.695 0.020 -EMT C1 HG single 2.362 0.020 2.362 0.020 -EMT C2 C1 single 1.513 0.020 1.513 0.020 -EMT H11 C1 single 1.089 0.010 0.989 0.005 -EMT H12 C1 single 1.089 0.010 0.989 0.005 -EMT H21 C2 single 1.089 0.010 0.989 0.005 -EMT H22 C2 single 1.089 0.010 0.989 0.005 -EMT H23 C2 single 1.089 0.010 0.989 0.005 -EMT CE1 CD1 double 1.390 0.020 1.390 0.020 -EMT CE1 CZ single 1.487 0.020 1.487 0.020 -EMT CD1 CG1 single 1.390 0.020 1.390 0.020 -EMT HD1 CD1 single 1.082 0.013 0.975 0.010 -EMT CG1 CD2 double 1.390 0.020 1.390 0.020 -EMT HG1 CG1 single 1.082 0.013 0.975 0.010 -EMT CD2 CE2 single 1.390 0.020 1.390 0.020 -EMT HD2 CD2 single 1.082 0.013 0.975 0.010 -EMT CE2 CZ double 1.390 0.020 1.390 0.020 -EMT HE2 CE2 single 1.082 0.013 0.975 0.010 -EMT CZ CG single 1.500 0.020 1.500 0.020 -EMT OD2 CG deloc 1.250 0.020 1.250 0.020 -EMT CG OD1 deloc 1.250 0.020 1.250 0.020 +EMT SD HG SING n 2.54 0.13 2.54 0.13 +EMT HG C1 SING n 2.0 0.01 2.0 0.01 +EMT SD CE1 SINGLE n 1.677 0.0200 1.677 0.0200 +EMT C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +EMT CE1 CD1 DOUBLE y 1.383 0.0118 1.383 0.0118 +EMT CE1 CZ SINGLE y 1.396 0.0108 1.396 0.0108 +EMT CD1 CG1 SINGLE y 1.384 0.0100 1.384 0.0100 +EMT CG1 CD2 DOUBLE y 1.376 0.0151 1.376 0.0151 +EMT CD2 CE2 SINGLE y 1.382 0.0111 1.382 0.0111 +EMT CE2 CZ DOUBLE y 1.391 0.0100 1.391 0.0100 +EMT CZ CG SINGLE n 1.508 0.0101 1.508 0.0101 +EMT CG OD2 SINGLE n 1.255 0.0175 1.255 0.0175 +EMT CG OD1 DOUBLE n 1.255 0.0175 1.255 0.0175 +EMT C1 H11 SINGLE n 1.092 0.0100 0.945 0.0129 +EMT C1 H12 SINGLE n 1.092 0.0100 0.945 0.0129 +EMT C2 H21 SINGLE n 1.092 0.0100 0.971 0.0161 +EMT C2 H22 SINGLE n 1.092 0.0100 0.971 0.0161 +EMT C2 H23 SINGLE n 1.092 0.0100 0.971 0.0161 +EMT CD1 HD1 SINGLE n 1.085 0.0150 0.937 0.0168 +EMT CG1 HG1 SINGLE n 1.085 0.0150 0.948 0.0100 +EMT CD2 HD2 SINGLE n 1.085 0.0150 0.943 0.0175 +EMT CE2 HE2 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -111,41 +140,41 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EMT OD1 CG OD2 123.000 3.000 -EMT OD1 CG CZ 120.000 3.000 -EMT OD2 CG CZ 120.000 3.000 -EMT CG CZ CE2 120.000 3.000 -EMT CG CZ CE1 120.000 3.000 -EMT CE2 CZ CE1 120.000 3.000 -EMT CZ CE2 HE2 120.000 3.000 -EMT CZ CE2 CD2 120.000 3.000 -EMT HE2 CE2 CD2 120.000 3.000 -EMT CE2 CD2 HD2 120.000 3.000 -EMT CE2 CD2 CG1 120.000 3.000 -EMT HD2 CD2 CG1 120.000 3.000 -EMT CD2 CG1 HG1 120.000 3.000 -EMT CD2 CG1 CD1 120.000 3.000 -EMT HG1 CG1 CD1 120.000 3.000 -EMT CG1 CD1 HD1 120.000 3.000 -EMT CG1 CD1 CE1 120.000 3.000 -EMT HD1 CD1 CE1 120.000 3.000 -EMT CZ CE1 SD 120.000 3.000 -EMT CZ CE1 CD1 120.000 3.000 -EMT SD CE1 CD1 120.000 3.000 -EMT CE1 SD HG 100.021 3.000 -EMT SD HG C1 180.000 3.000 -EMT HG C1 H11 109.500 3.000 -EMT HG C1 H12 109.500 3.000 -EMT HG C1 C2 109.500 3.000 -EMT H11 C1 H12 107.900 3.000 -EMT H11 C1 C2 109.470 3.000 -EMT H12 C1 C2 109.470 3.000 -EMT C1 C2 H23 109.470 3.000 -EMT C1 C2 H22 109.470 3.000 -EMT C1 C2 H21 109.470 3.000 -EMT H23 C2 H22 109.470 3.000 -EMT H23 C2 H21 109.470 3.000 -EMT H22 C2 H21 109.470 3.000 +EMT HG SD CE1 109.47 5.0 +EMT HG C1 C2 109.47 5.0 +EMT HG C1 H11 109.47 5.0 +EMT HG C1 H12 109.47 5.0 +EMT C2 C1 H11 109.471 3.00 +EMT C2 C1 H12 109.471 3.00 +EMT H11 C1 H12 109.471 3.00 +EMT C1 C2 H21 109.211 1.50 +EMT C1 C2 H22 109.211 1.50 +EMT C1 C2 H23 109.211 1.50 +EMT H21 C2 H22 109.363 1.50 +EMT H21 C2 H23 109.363 1.50 +EMT H22 C2 H23 109.363 1.50 +EMT SD CE1 CD1 120.018 3.00 +EMT SD CE1 CZ 120.018 3.00 +EMT CD1 CE1 CZ 119.965 1.50 +EMT CE1 CD1 CG1 120.194 3.00 +EMT CE1 CD1 HD1 119.528 1.50 +EMT CG1 CD1 HD1 120.278 1.50 +EMT CD1 CG1 CD2 119.916 1.50 +EMT CD1 CG1 HG1 119.941 1.50 +EMT CD2 CG1 HG1 120.143 1.50 +EMT CG1 CD2 CE2 119.809 1.50 +EMT CG1 CD2 HD2 120.151 1.50 +EMT CE2 CD2 HD2 120.040 1.50 +EMT CD2 CE2 CZ 121.037 1.50 +EMT CD2 CE2 HE2 119.714 1.50 +EMT CZ CE2 HE2 119.250 1.50 +EMT CE1 CZ CE2 119.079 2.74 +EMT CE1 CZ CG 121.037 3.00 +EMT CE2 CZ CG 119.884 1.50 +EMT CZ CG OD2 117.869 2.81 +EMT CZ CG OD1 117.869 2.81 +EMT OD2 CG OD1 124.263 2.43 +EMT C1 HG SD 180.000 6.00 loop_ _chem_comp_tor.comp_id @@ -157,46 +186,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EMT var_1 OD1 CG CZ CE1 0.018 20.000 1 -EMT CONST_1 CG CZ CE2 CD2 180.000 0.000 0 -EMT CONST_2 CZ CE2 CD2 CG1 0.000 0.000 0 -EMT CONST_3 CE2 CD2 CG1 CD1 0.000 0.000 0 -EMT CONST_4 CD2 CG1 CD1 CE1 0.000 0.000 0 -EMT CONST_5 CG CZ CE1 SD 0.000 0.000 0 -EMT CONST_6 CZ CE1 CD1 CG1 0.000 0.000 0 -EMT var_2 CZ CE1 SD HG -90.231 20.000 1 -EMT var_3 CE1 SD HG C1 180.000 20.000 1 -EMT var_4 H11 C1 HG SD 180.000 20.000 1 -EMT var_5 HG C1 C2 H21 179.988 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -EMT chir_01 HG SD C1 . cross0 +EMT sp3_sp3_1 H11 C1 C2 H21 180.000 10.0 3 +EMT const_sp2_sp2_1 CG1 CD1 CE1 CZ 0.000 0.0 1 +EMT const_sp2_sp2_4 HD1 CD1 CE1 SD 0.000 0.0 1 +EMT const_21 CD1 CE1 CZ CE2 0.000 0.0 1 +EMT const_24 SD CE1 CZ CG 0.000 0.0 1 +EMT const_sp2_sp2_5 CE1 CD1 CG1 CD2 0.000 0.0 1 +EMT const_sp2_sp2_8 HD1 CD1 CG1 HG1 0.000 0.0 1 +EMT const_sp2_sp2_9 CE2 CD2 CG1 CD1 0.000 0.0 1 +EMT const_12 HD2 CD2 CG1 HG1 0.000 0.0 1 +EMT const_13 CG1 CD2 CE2 CZ 0.000 0.0 1 +EMT const_16 HD2 CD2 CE2 HE2 0.000 0.0 1 +EMT const_17 CD2 CE2 CZ CE1 0.000 0.0 1 +EMT const_20 HE2 CE2 CZ CG 0.000 0.0 1 +EMT sp2_sp2_25 OD2 CG CZ CE1 180.000 5.0 2 +EMT sp2_sp2_28 OD1 CG CZ CE2 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -EMT plan-1 CE1 0.020 -EMT plan-1 SD 0.020 EMT plan-1 CD1 0.020 -EMT plan-1 CZ 0.020 -EMT plan-1 CG1 0.020 EMT plan-1 CD2 0.020 +EMT plan-1 CE1 0.020 EMT plan-1 CE2 0.020 +EMT plan-1 CG 0.020 +EMT plan-1 CG1 0.020 +EMT plan-1 CZ 0.020 EMT plan-1 HD1 0.020 -EMT plan-1 HG1 0.020 EMT plan-1 HD2 0.020 EMT plan-1 HE2 0.020 -EMT plan-1 CG 0.020 -EMT plan-2 CG 0.020 -EMT plan-2 CZ 0.020 -EMT plan-2 OD2 0.020 +EMT plan-1 HG1 0.020 +EMT plan-1 SD 0.020 +EMT plan-2 CG 0.020 +EMT plan-2 CZ 0.020 EMT plan-2 OD1 0.020 +EMT plan-2 OD2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EMT ring-1 CE1 YES +EMT ring-1 CD1 YES +EMT ring-1 CG1 YES +EMT ring-1 CD2 YES +EMT ring-1 CE2 YES +EMT ring-1 CZ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EMT acedrg 289 "dictionary generator" +EMT acedrg_database 12 "data source" +EMT rdkit 2019.09.1 "Chemoinformatics tool" +EMT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +EMT servalcat 0.4.62 'optimization tool' diff --git a/e/EQQ.cif b/e/EQQ.cif new file mode 100644 index 0000000000..10c0d39555 --- /dev/null +++ b/e/EQQ.cif @@ -0,0 +1,747 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +EQQ EQQ "Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)" NON-POLYMER 74 54 . + +data_comp_EQQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +EQQ RU RU RU RU 0.00 15.474 24.552 9.121 +EQQ N01 N01 N NSP 0 18.234 15.256 17.321 +EQQ C02 C02 C CSP 0 18.344 15.952 16.421 +EQQ C03 C03 C CR6 0 18.481 16.866 15.307 +EQQ C04 C04 C CR6 0 19.505 16.647 14.338 +EQQ C05 C05 C CR16 0 19.648 17.503 13.281 +EQQ C06 C06 C CR16 0 17.635 17.932 15.188 +EQQ C07 C07 C CR66 0 17.764 18.817 14.111 +EQQ C08 C08 C CR66 0 18.788 18.599 13.140 +EQQ C10 C10 C CR66 0 17.074 20.675 12.964 +EQQ C11 C11 C CR66 0 18.096 20.458 11.995 +EQQ C13 C13 C CR66 0 16.170 21.815 12.817 +EQQ C14 C14 C CR16 0 15.153 22.065 13.742 +EQQ C15 C15 C CR16 0 14.343 23.148 13.555 +EQQ C16 C16 C CR16 0 14.556 23.965 12.437 +EQQ C18 C18 C CR66 0 16.301 22.703 11.712 +EQQ C19 C19 C CR66 0 17.336 22.486 10.743 +EQQ C20 C20 C CR66 0 18.224 21.383 10.870 +EQQ C23 C23 C CR16 0 18.375 23.189 8.839 +EQQ C24 C24 C CR16 0 19.285 22.124 8.867 +EQQ C25 C25 C CR16 0 19.211 21.221 9.892 +EQQ C27 C27 C CR16 0 15.312 26.529 6.556 +EQQ C28 C28 C CR16 0 14.094 26.984 6.053 +EQQ C30 C30 C CR66 0 14.432 24.444 6.896 +EQQ C31 C31 C CR66 0 13.182 24.908 6.369 +EQQ C32 C32 C CR16 0 12.074 24.015 6.276 +EQQ C33 C33 C CR16 0 12.178 22.735 6.669 +EQQ C34 C34 C CR66 0 13.400 22.219 7.194 +EQQ C36 C36 C CR16 0 14.616 20.479 8.044 +EQQ C37 C37 C CR16 0 15.733 21.308 8.150 +EQQ C38 C38 C CR66 0 14.547 23.075 7.317 +EQQ C41 C41 C CR16 0 13.146 26.276 10.522 +EQQ C42 C42 C CR16 0 12.660 27.234 11.417 +EQQ C44 C44 C CR66 0 14.655 28.356 11.306 +EQQ C45 C45 C CR66 0 15.151 27.359 10.419 +EQQ C46 C46 C CR16 0 15.494 29.452 11.667 +EQQ C47 C47 C CR16 0 16.740 29.560 11.171 +EQQ C48 C48 C CR66 0 17.264 28.578 10.275 +EQQ C49 C49 C CR66 0 16.457 27.463 9.902 +EQQ C52 C52 C CR16 0 18.950 27.769 8.958 +EQQ C53 C53 C CR16 0 18.151 26.680 8.593 +EQQ C54 C54 C CSP 0 20.392 15.513 14.481 +EQQ N09 N09 N NRD6 0 16.915 19.866 14.008 +EQQ N12 N12 N NRD6 0 18.943 19.436 12.086 +EQQ N17 N17 N NRD6 0 15.490 23.769 11.514 +EQQ N22 N22 N NRD6 0 17.395 23.364 9.720 +EQQ N26 N26 N NRD6 0 15.491 25.286 6.991 +EQQ N29 N29 N NRD6 0 13.044 26.206 5.956 +EQQ N35 N35 N NRD6 0 13.469 20.907 7.579 +EQQ N39 N39 N NRD6 0 15.717 22.597 7.819 +EQQ N40 N40 N NRD6 0 14.394 26.298 10.072 +EQQ N43 N43 N NRD6 0 13.383 28.258 11.806 +EQQ N50 N50 N NRD6 0 16.912 26.515 9.044 +EQQ N51 N51 N NRD6 0 18.534 28.702 9.779 +EQQ N55 N55 N NSP 0 21.051 14.576 14.535 +EQQ H1 H1 H H 0 20.321 17.357 12.643 +EQQ H2 H2 H H 0 16.961 18.074 15.826 +EQQ H3 H3 H H 0 15.029 21.506 14.490 +EQQ H4 H4 H H 0 13.651 23.342 14.161 +EQQ H5 H5 H H 0 13.991 24.693 12.332 +EQQ H6 H6 H H 0 18.421 23.782 8.115 +EQQ H7 H7 H H 0 19.941 22.040 8.198 +EQQ H8 H8 H H 0 19.827 20.510 9.939 +EQQ H9 H9 H H 0 16.030 27.148 6.604 +EQQ H10 H10 H H 0 14.021 27.889 5.769 +EQQ H11 H11 H H 0 11.256 24.328 5.926 +EQQ H12 H12 H H 0 11.431 22.164 6.590 +EQQ H13 H13 H H 0 14.688 19.570 8.315 +EQQ H14 H14 H H 0 16.528 20.933 8.507 +EQQ H15 H15 H H 0 12.594 25.533 10.301 +EQQ H16 H16 H H 0 11.773 27.149 11.747 +EQQ H17 H17 H H 0 15.166 30.116 12.252 +EQQ H18 H18 H H 0 17.275 30.297 11.416 +EQQ H19 H19 H H 0 19.828 27.834 8.599 +EQQ H20 H20 H H 0 18.511 26.043 7.991 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EQQ N01 N(CC[6a]) +EQQ C02 C(C[6a]C[6a]2)(N) +EQQ C03 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,1|N<2>} +EQQ C04 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CN){1|C<3>,1|H<1>,1|N<2>} +EQQ C05 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<2>,1|N<2>,2|C<3>} +EQQ C06 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<2>,1|N<2>,2|C<3>} +EQQ C07 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +EQQ C08 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +EQQ C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +EQQ C11 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +EQQ C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +EQQ C14 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +EQQ C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +EQQ C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EQQ C18 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +EQQ C19 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +EQQ C20 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +EQQ C23 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +EQQ C24 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +EQQ C25 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +EQQ C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C30 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +EQQ C31 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +EQQ C32 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +EQQ C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +EQQ C34 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +EQQ C36 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C38 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +EQQ C41 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C42 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C44 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +EQQ C45 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +EQQ C46 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +EQQ C47 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +EQQ C48 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +EQQ C49 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +EQQ C52 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C53 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +EQQ C54 C(C[6a]C[6a]2)(N) +EQQ N09 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +EQQ N12 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +EQQ N17 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +EQQ N22 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +EQQ N26 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +EQQ N29 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +EQQ N35 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +EQQ N39 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +EQQ N40 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +EQQ N43 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +EQQ N50 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +EQQ N51 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +EQQ N55 N(CC[6a]) +EQQ H1 H(C[6a]C[6a,6a]C[6a]) +EQQ H2 H(C[6a]C[6a,6a]C[6a]) +EQQ H3 H(C[6a]C[6a,6a]C[6a]) +EQQ H4 H(C[6a]C[6a]2) +EQQ H5 H(C[6a]C[6a]N[6a]) +EQQ H6 H(C[6a]C[6a]N[6a]) +EQQ H7 H(C[6a]C[6a]2) +EQQ H8 H(C[6a]C[6a,6a]C[6a]) +EQQ H9 H(C[6a]C[6a]N[6a]) +EQQ H10 H(C[6a]C[6a]N[6a]) +EQQ H11 H(C[6a]C[6a,6a]C[6a]) +EQQ H12 H(C[6a]C[6a,6a]C[6a]) +EQQ H13 H(C[6a]C[6a]N[6a]) +EQQ H14 H(C[6a]C[6a]N[6a]) +EQQ H15 H(C[6a]C[6a]N[6a]) +EQQ H16 H(C[6a]C[6a]N[6a]) +EQQ H17 H(C[6a]C[6a,6a]C[6a]) +EQQ H18 H(C[6a]C[6a,6a]C[6a]) +EQQ H19 H(C[6a]C[6a]N[6a]) +EQQ H20 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +EQQ N39 RU SING n 2.07 0.06 2.07 0.06 +EQQ N26 RU SING n 2.07 0.06 2.07 0.06 +EQQ N50 RU SING n 2.07 0.06 2.07 0.06 +EQQ RU N22 SING n 2.07 0.06 2.07 0.06 +EQQ RU N17 SING n 2.07 0.06 2.07 0.06 +EQQ RU N40 SING n 2.07 0.06 2.07 0.06 +EQQ C32 C33 DOUBLE y 1.343 0.0100 1.343 0.0100 +EQQ C33 C34 SINGLE y 1.427 0.0100 1.427 0.0100 +EQQ C31 C32 SINGLE y 1.427 0.0100 1.427 0.0100 +EQQ C34 N35 SINGLE y 1.370 0.0100 1.370 0.0100 +EQQ C36 N35 DOUBLE y 1.312 0.0100 1.312 0.0100 +EQQ C34 C38 DOUBLE y 1.433 0.0200 1.433 0.0200 +EQQ C36 C37 SINGLE y 1.397 0.0157 1.397 0.0157 +EQQ C31 N29 DOUBLE y 1.370 0.0100 1.370 0.0100 +EQQ C30 C31 SINGLE y 1.433 0.0200 1.433 0.0200 +EQQ C28 N29 SINGLE y 1.312 0.0100 1.312 0.0100 +EQQ C30 C38 SINGLE y 1.446 0.0200 1.446 0.0200 +EQQ C38 N39 SINGLE y 1.357 0.0106 1.357 0.0106 +EQQ C30 N26 DOUBLE y 1.357 0.0106 1.357 0.0106 +EQQ C37 N39 DOUBLE y 1.326 0.0100 1.326 0.0100 +EQQ C27 C28 DOUBLE y 1.397 0.0157 1.397 0.0157 +EQQ C52 C53 SINGLE y 1.397 0.0157 1.397 0.0157 +EQQ C53 N50 DOUBLE y 1.326 0.0100 1.326 0.0100 +EQQ C52 N51 DOUBLE y 1.312 0.0100 1.312 0.0100 +EQQ C27 N26 SINGLE y 1.326 0.0100 1.326 0.0100 +EQQ C49 N50 SINGLE y 1.357 0.0106 1.357 0.0106 +EQQ C48 N51 SINGLE y 1.370 0.0100 1.370 0.0100 +EQQ C23 N22 DOUBLE y 1.325 0.0104 1.325 0.0104 +EQQ C23 C24 SINGLE y 1.402 0.0103 1.402 0.0103 +EQQ C19 N22 SINGLE y 1.352 0.0100 1.352 0.0100 +EQQ C48 C49 SINGLE y 1.433 0.0200 1.433 0.0200 +EQQ C45 C49 DOUBLE y 1.446 0.0200 1.446 0.0200 +EQQ C47 C48 DOUBLE y 1.427 0.0100 1.427 0.0100 +EQQ C24 C25 DOUBLE y 1.369 0.0100 1.369 0.0100 +EQQ C16 N17 DOUBLE y 1.325 0.0104 1.325 0.0104 +EQQ C18 N17 SINGLE y 1.352 0.0100 1.352 0.0100 +EQQ C15 C16 SINGLE y 1.402 0.0103 1.402 0.0103 +EQQ C18 C19 DOUBLE y 1.452 0.0200 1.452 0.0200 +EQQ C19 C20 SINGLE y 1.416 0.0200 1.416 0.0200 +EQQ C13 C18 SINGLE y 1.416 0.0200 1.416 0.0200 +EQQ C45 N40 SINGLE y 1.357 0.0106 1.357 0.0106 +EQQ C41 N40 DOUBLE y 1.326 0.0100 1.326 0.0100 +EQQ C20 C25 SINGLE y 1.398 0.0100 1.398 0.0100 +EQQ C44 C45 SINGLE y 1.433 0.0200 1.433 0.0200 +EQQ C46 C47 SINGLE y 1.343 0.0100 1.343 0.0100 +EQQ C11 C20 DOUBLE y 1.460 0.0100 1.460 0.0100 +EQQ C14 C15 DOUBLE y 1.369 0.0100 1.369 0.0100 +EQQ C13 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +EQQ C10 C13 DOUBLE y 1.460 0.0100 1.460 0.0100 +EQQ C41 C42 SINGLE y 1.397 0.0157 1.397 0.0157 +EQQ C10 C11 SINGLE y 1.425 0.0100 1.425 0.0100 +EQQ C11 N12 SINGLE y 1.329 0.0100 1.329 0.0100 +EQQ C44 C46 DOUBLE y 1.427 0.0100 1.427 0.0100 +EQQ C44 N43 SINGLE y 1.370 0.0100 1.370 0.0100 +EQQ C10 N09 SINGLE y 1.329 0.0100 1.329 0.0100 +EQQ C08 N12 DOUBLE y 1.355 0.0100 1.355 0.0100 +EQQ C42 N43 DOUBLE y 1.312 0.0100 1.312 0.0100 +EQQ C07 N09 DOUBLE y 1.355 0.0100 1.355 0.0100 +EQQ C07 C08 SINGLE y 1.430 0.0103 1.430 0.0103 +EQQ C05 C08 SINGLE y 1.400 0.0100 1.400 0.0100 +EQQ C06 C07 SINGLE y 1.400 0.0100 1.400 0.0100 +EQQ C04 C05 DOUBLE y 1.367 0.0100 1.367 0.0100 +EQQ C03 C06 DOUBLE y 1.367 0.0100 1.367 0.0100 +EQQ C03 C04 SINGLE y 1.427 0.0119 1.427 0.0119 +EQQ C04 C54 SINGLE n 1.447 0.0200 1.447 0.0200 +EQQ C02 C03 SINGLE n 1.447 0.0200 1.447 0.0200 +EQQ C54 N55 TRIPLE n 1.143 0.0104 1.143 0.0104 +EQQ N01 C02 TRIPLE n 1.143 0.0104 1.143 0.0104 +EQQ C05 H1 SINGLE n 1.085 0.0150 0.939 0.0105 +EQQ C06 H2 SINGLE n 1.085 0.0150 0.939 0.0105 +EQQ C14 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C15 H4 SINGLE n 1.085 0.0150 0.941 0.0183 +EQQ C16 H5 SINGLE n 1.085 0.0150 0.942 0.0200 +EQQ C23 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +EQQ C24 H7 SINGLE n 1.085 0.0150 0.941 0.0183 +EQQ C25 H8 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C27 H9 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C28 H10 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C32 H11 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C33 H12 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C36 H13 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C37 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C41 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C42 H16 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C46 H17 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C47 H18 SINGLE n 1.085 0.0150 0.943 0.0165 +EQQ C52 H19 SINGLE n 1.085 0.0150 0.951 0.0200 +EQQ C53 H20 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +EQQ C03 C02 N01 178.425 3.00 +EQQ C06 C03 C04 120.284 1.50 +EQQ C06 C03 C02 120.079 2.79 +EQQ C04 C03 C02 119.638 1.50 +EQQ C05 C04 C03 120.284 1.50 +EQQ C05 C04 C54 120.079 2.79 +EQQ C03 C04 C54 119.638 1.50 +EQQ C08 C05 C04 120.316 1.50 +EQQ C08 C05 H1 119.543 1.63 +EQQ C04 C05 H1 120.141 1.50 +EQQ C07 C06 C03 120.316 1.50 +EQQ C07 C06 H2 119.543 1.63 +EQQ C03 C06 H2 120.141 1.50 +EQQ N09 C07 C08 121.394 1.50 +EQQ N09 C07 C06 119.206 1.50 +EQQ C08 C07 C06 119.400 1.50 +EQQ N12 C08 C07 121.394 1.50 +EQQ N12 C08 C05 119.206 1.50 +EQQ C07 C08 C05 119.400 1.50 +EQQ C13 C10 C11 119.623 1.50 +EQQ C13 C10 N09 118.567 1.50 +EQQ C11 C10 N09 121.811 1.50 +EQQ C20 C11 C10 119.623 1.50 +EQQ C20 C11 N12 118.567 1.50 +EQQ C10 C11 N12 121.811 1.50 +EQQ C18 C13 C14 118.239 1.50 +EQQ C18 C13 C10 120.424 1.50 +EQQ C14 C13 C10 121.337 1.50 +EQQ C15 C14 C13 119.240 1.50 +EQQ C15 C14 H3 120.391 1.50 +EQQ C13 C14 H3 120.369 1.50 +EQQ C16 C15 C14 118.678 1.50 +EQQ C16 C15 H4 120.472 1.50 +EQQ C14 C15 H4 120.850 1.50 +EQQ N17 C16 C15 124.071 1.50 +EQQ N17 C16 H5 117.760 1.50 +EQQ C15 C16 H5 118.169 1.50 +EQQ N17 C18 C19 117.460 1.50 +EQQ N17 C18 C13 122.586 1.50 +EQQ C19 C18 C13 119.954 1.50 +EQQ N22 C19 C18 117.460 1.50 +EQQ N22 C19 C20 122.586 1.50 +EQQ C18 C19 C20 119.954 1.50 +EQQ C19 C20 C25 118.239 1.50 +EQQ C19 C20 C11 120.424 1.50 +EQQ C25 C20 C11 121.337 1.50 +EQQ N22 C23 C24 124.071 1.50 +EQQ N22 C23 H6 117.760 1.50 +EQQ C24 C23 H6 118.169 1.50 +EQQ C23 C24 C25 118.678 1.50 +EQQ C23 C24 H7 120.472 1.50 +EQQ C25 C24 H7 120.850 1.50 +EQQ C24 C25 C20 119.240 1.50 +EQQ C24 C25 H8 120.391 1.50 +EQQ C20 C25 H8 120.369 1.50 +EQQ C28 C27 N26 122.153 1.50 +EQQ C28 C27 H9 118.996 2.52 +EQQ N26 C27 H9 118.851 3.00 +EQQ N29 C28 C27 122.209 1.50 +EQQ N29 C28 H10 118.759 1.50 +EQQ C27 C28 H10 119.032 2.52 +EQQ C31 C30 C38 119.877 1.50 +EQQ C31 C30 N26 120.215 1.50 +EQQ C38 C30 N26 119.908 1.50 +EQQ C32 C31 N29 120.160 1.50 +EQQ C32 C31 C30 119.625 1.50 +EQQ N29 C31 C30 120.215 1.50 +EQQ C33 C32 C31 120.498 1.50 +EQQ C33 C32 H11 119.806 1.50 +EQQ C31 C32 H11 119.696 1.50 +EQQ C32 C33 C34 120.498 1.50 +EQQ C32 C33 H12 119.806 1.50 +EQQ C34 C33 H12 119.696 1.50 +EQQ C33 C34 N35 120.160 1.50 +EQQ C33 C34 C38 119.625 1.50 +EQQ N35 C34 C38 120.215 1.50 +EQQ N35 C36 C37 122.209 1.50 +EQQ N35 C36 H13 118.759 1.50 +EQQ C37 C36 H13 119.032 2.52 +EQQ C36 C37 N39 122.153 1.50 +EQQ C36 C37 H14 118.996 2.52 +EQQ N39 C37 H14 118.851 3.00 +EQQ C34 C38 C30 119.877 1.50 +EQQ C34 C38 N39 120.215 1.50 +EQQ C30 C38 N39 119.908 1.50 +EQQ N40 C41 C42 122.153 1.50 +EQQ N40 C41 H15 118.851 3.00 +EQQ C42 C41 H15 118.996 2.52 +EQQ C41 C42 N43 122.209 1.50 +EQQ C41 C42 H16 119.032 2.52 +EQQ N43 C42 H16 118.759 1.50 +EQQ C45 C44 C46 119.625 1.50 +EQQ C45 C44 N43 120.215 1.50 +EQQ C46 C44 N43 120.160 1.50 +EQQ C49 C45 N40 119.908 1.50 +EQQ C49 C45 C44 119.877 1.50 +EQQ N40 C45 C44 120.215 1.50 +EQQ C47 C46 C44 120.498 1.50 +EQQ C47 C46 H17 119.806 1.50 +EQQ C44 C46 H17 119.696 1.50 +EQQ C48 C47 C46 120.498 1.50 +EQQ C48 C47 H18 119.696 1.50 +EQQ C46 C47 H18 119.806 1.50 +EQQ N51 C48 C49 120.215 1.50 +EQQ N51 C48 C47 120.160 1.50 +EQQ C49 C48 C47 119.625 1.50 +EQQ N50 C49 C48 120.215 1.50 +EQQ N50 C49 C45 119.908 1.50 +EQQ C48 C49 C45 119.877 1.50 +EQQ C53 C52 N51 122.209 1.50 +EQQ C53 C52 H19 119.032 2.52 +EQQ N51 C52 H19 118.759 1.50 +EQQ C52 C53 N50 122.153 1.50 +EQQ C52 C53 H20 118.996 2.52 +EQQ N50 C53 H20 118.851 3.00 +EQQ C04 C54 N55 178.425 3.00 +EQQ C10 N09 C07 116.796 1.50 +EQQ C11 N12 C08 116.796 1.50 +EQQ C16 N17 C18 117.185 1.50 +EQQ C23 N22 C19 117.185 1.50 +EQQ C30 N26 C27 117.711 1.50 +EQQ C31 N29 C28 117.496 1.50 +EQQ C34 N35 C36 117.496 1.50 +EQQ C38 N39 C37 117.711 1.50 +EQQ C45 N40 C41 117.711 1.50 +EQQ C44 N43 C42 117.496 1.50 +EQQ C53 N50 C49 117.711 1.50 +EQQ C52 N51 C48 117.496 1.50 +EQQ N22 RU N26 90.003 2.689 +EQQ N22 RU N40 90.003 2.689 +EQQ N22 RU N17 90.003 2.689 +EQQ N22 RU N39 90.003 2.689 +EQQ N22 RU N50 180.0 3.121 +EQQ N26 RU N40 90.003 2.689 +EQQ N26 RU N17 180.0 3.121 +EQQ N26 RU N39 90.003 2.689 +EQQ N26 RU N50 90.003 2.689 +EQQ N40 RU N17 90.003 2.689 +EQQ N40 RU N39 180.0 3.121 +EQQ N40 RU N50 90.003 2.689 +EQQ N17 RU N39 90.003 2.689 +EQQ N17 RU N50 90.003 2.689 +EQQ N39 RU N50 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +EQQ const_169 C18 C13 C14 C15 0.000 0.0 1 +EQQ const_172 C10 C13 C14 H3 0.000 0.0 1 +EQQ const_37 C14 C13 C18 N17 0.000 0.0 1 +EQQ const_40 C10 C13 C18 C19 0.000 0.0 1 +EQQ const_61 C13 C14 C15 C16 0.000 0.0 1 +EQQ const_64 H3 C14 C15 H4 0.000 0.0 1 +EQQ const_57 C14 C15 C16 N17 0.000 0.0 1 +EQQ const_60 H4 C15 C16 H5 0.000 0.0 1 +EQQ const_55 C15 C16 N17 C18 0.000 0.0 1 +EQQ const_41 C13 C18 C19 C20 0.000 0.0 1 +EQQ const_44 N17 C18 C19 N22 0.000 0.0 1 +EQQ const_53 C13 C18 N17 C16 0.000 0.0 1 +EQQ const_45 N22 C19 C20 C25 0.000 0.0 1 +EQQ const_48 C18 C19 C20 C11 0.000 0.0 1 +EQQ const_65 C20 C19 N22 C23 0.000 0.0 1 +EQQ const_77 C19 C20 C25 C24 0.000 0.0 1 +EQQ const_80 C11 C20 C25 H8 0.000 0.0 1 +EQQ const_69 N22 C23 C24 C25 0.000 0.0 1 +EQQ const_72 H6 C23 C24 H7 0.000 0.0 1 +EQQ const_67 C24 C23 N22 C19 0.000 0.0 1 +EQQ const_73 C23 C24 C25 C20 0.000 0.0 1 +EQQ const_76 H7 C24 C25 H8 0.000 0.0 1 +EQQ other_tor_3 N01 C02 C03 C06 90.000 20.0 1 +EQQ const_81 N26 C27 C28 N29 0.000 0.0 1 +EQQ const_84 H9 C27 C28 H10 0.000 0.0 1 +EQQ const_167 C28 C27 N26 C30 0.000 0.0 1 +EQQ const_85 C27 C28 N29 C31 0.000 0.0 1 +EQQ const_89 C38 C30 C31 C32 0.000 0.0 1 +EQQ const_92 N26 C30 C31 N29 0.000 0.0 1 +EQQ const_163 C31 C30 C38 C34 0.000 0.0 1 +EQQ const_166 N26 C30 C38 N39 0.000 0.0 1 +EQQ const_93 C31 C30 N26 C27 0.000 0.0 1 +EQQ const_95 C30 C31 C32 C33 0.000 0.0 1 +EQQ const_98 N29 C31 C32 H11 0.000 0.0 1 +EQQ const_87 C30 C31 N29 C28 0.000 0.0 1 +EQQ const_99 C31 C32 C33 C34 0.000 0.0 1 +EQQ const_102 H11 C32 C33 H12 0.000 0.0 1 +EQQ const_103 C32 C33 C34 C38 0.000 0.0 1 +EQQ const_106 H12 C33 C34 N35 0.000 0.0 1 +EQQ const_107 C33 C34 C38 C30 0.000 0.0 1 +EQQ const_110 N35 C34 C38 N39 0.000 0.0 1 +EQQ const_111 C38 C34 N35 C36 0.000 0.0 1 +EQQ const_115 N35 C36 C37 N39 0.000 0.0 1 +EQQ const_118 H13 C36 C37 H14 0.000 0.0 1 +EQQ const_113 C37 C36 N35 C34 0.000 0.0 1 +EQQ const_119 C36 C37 N39 C38 0.000 0.0 1 +EQQ const_121 C34 C38 N39 C37 0.000 0.0 1 +EQQ const_181 C06 C03 C04 C05 0.000 0.0 1 +EQQ const_184 C02 C03 C04 C54 0.000 0.0 1 +EQQ const_sp2_sp2_1 C04 C03 C06 C07 0.000 0.0 1 +EQQ const_sp2_sp2_4 C02 C03 C06 H2 0.000 0.0 1 +EQQ const_173 N40 C41 C42 N43 0.000 0.0 1 +EQQ const_176 H15 C41 C42 H16 0.000 0.0 1 +EQQ const_123 C42 C41 N40 C45 0.000 0.0 1 +EQQ const_133 C41 C42 N43 C44 0.000 0.0 1 +EQQ const_127 C46 C44 C45 C49 0.000 0.0 1 +EQQ const_130 N43 C44 C45 N40 0.000 0.0 1 +EQQ const_177 C45 C44 C46 C47 0.000 0.0 1 +EQQ const_180 N43 C44 C46 H17 0.000 0.0 1 +EQQ const_131 C45 C44 N43 C42 0.000 0.0 1 +EQQ const_135 C44 C45 C49 C48 0.000 0.0 1 +EQQ const_138 N40 C45 C49 N50 0.000 0.0 1 +EQQ const_125 C44 C45 N40 C41 0.000 0.0 1 +EQQ const_147 C44 C46 C47 C48 0.000 0.0 1 +EQQ const_150 H17 C46 C47 H18 0.000 0.0 1 +EQQ const_143 C46 C47 C48 C49 0.000 0.0 1 +EQQ const_146 H18 C47 C48 N51 0.000 0.0 1 +EQQ const_139 N51 C48 C49 N50 0.000 0.0 1 +EQQ const_142 C47 C48 C49 C45 0.000 0.0 1 +EQQ const_151 C49 C48 N51 C52 0.000 0.0 1 +EQQ const_161 C48 C49 N50 C53 0.000 0.0 1 +EQQ const_155 N51 C52 C53 N50 0.000 0.0 1 +EQQ const_158 H19 C52 C53 H20 0.000 0.0 1 +EQQ const_153 C53 C52 N51 C48 0.000 0.0 1 +EQQ const_159 C52 C53 N50 C49 0.000 0.0 1 +EQQ const_17 C03 C04 C05 C08 0.000 0.0 1 +EQQ const_20 C54 C04 C05 H1 0.000 0.0 1 +EQQ other_tor_1 N55 C54 C04 C05 90.000 20.0 1 +EQQ const_13 C04 C05 C08 C07 0.000 0.0 1 +EQQ const_16 H1 C05 C08 N12 0.000 0.0 1 +EQQ const_sp2_sp2_5 C03 C06 C07 C08 0.000 0.0 1 +EQQ const_sp2_sp2_8 H2 C06 C07 N09 0.000 0.0 1 +EQQ const_21 C08 C07 N09 C10 0.000 0.0 1 +EQQ const_sp2_sp2_9 N09 C07 C08 N12 0.000 0.0 1 +EQQ const_12 C06 C07 C08 C05 0.000 0.0 1 +EQQ const_31 C07 C08 N12 C11 0.000 0.0 1 +EQQ const_33 C11 C10 C13 C18 0.000 0.0 1 +EQQ const_36 N09 C10 C13 C14 0.000 0.0 1 +EQQ const_23 C11 C10 N09 C07 0.000 0.0 1 +EQQ const_25 C13 C10 C11 C20 0.000 0.0 1 +EQQ const_28 N09 C10 C11 N12 0.000 0.0 1 +EQQ const_49 C10 C11 C20 C19 0.000 0.0 1 +EQQ const_52 N12 C11 C20 C25 0.000 0.0 1 +EQQ const_29 C10 C11 N12 C08 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +EQQ plan-1 C10 0.020 +EQQ plan-1 C13 0.020 +EQQ plan-1 C14 0.020 +EQQ plan-1 C15 0.020 +EQQ plan-1 C16 0.020 +EQQ plan-1 C18 0.020 +EQQ plan-1 C19 0.020 +EQQ plan-1 H3 0.020 +EQQ plan-1 H4 0.020 +EQQ plan-1 H5 0.020 +EQQ plan-1 N17 0.020 +EQQ plan-2 C10 0.020 +EQQ plan-2 C11 0.020 +EQQ plan-2 C13 0.020 +EQQ plan-2 C14 0.020 +EQQ plan-2 C18 0.020 +EQQ plan-2 C19 0.020 +EQQ plan-2 C20 0.020 +EQQ plan-2 C25 0.020 +EQQ plan-2 N09 0.020 +EQQ plan-2 N12 0.020 +EQQ plan-2 N17 0.020 +EQQ plan-2 N22 0.020 +EQQ plan-3 C11 0.020 +EQQ plan-3 C18 0.020 +EQQ plan-3 C19 0.020 +EQQ plan-3 C20 0.020 +EQQ plan-3 C23 0.020 +EQQ plan-3 C24 0.020 +EQQ plan-3 C25 0.020 +EQQ plan-3 H6 0.020 +EQQ plan-3 H7 0.020 +EQQ plan-3 H8 0.020 +EQQ plan-3 N22 0.020 +EQQ plan-4 C27 0.020 +EQQ plan-4 C28 0.020 +EQQ plan-4 C30 0.020 +EQQ plan-4 C31 0.020 +EQQ plan-4 C32 0.020 +EQQ plan-4 C38 0.020 +EQQ plan-4 H10 0.020 +EQQ plan-4 H9 0.020 +EQQ plan-4 N26 0.020 +EQQ plan-4 N29 0.020 +EQQ plan-5 C30 0.020 +EQQ plan-5 C31 0.020 +EQQ plan-5 C32 0.020 +EQQ plan-5 C33 0.020 +EQQ plan-5 C34 0.020 +EQQ plan-5 C38 0.020 +EQQ plan-5 H11 0.020 +EQQ plan-5 H12 0.020 +EQQ plan-5 N26 0.020 +EQQ plan-5 N29 0.020 +EQQ plan-5 N35 0.020 +EQQ plan-5 N39 0.020 +EQQ plan-6 C30 0.020 +EQQ plan-6 C33 0.020 +EQQ plan-6 C34 0.020 +EQQ plan-6 C36 0.020 +EQQ plan-6 C37 0.020 +EQQ plan-6 C38 0.020 +EQQ plan-6 H13 0.020 +EQQ plan-6 H14 0.020 +EQQ plan-6 N35 0.020 +EQQ plan-6 N39 0.020 +EQQ plan-7 C02 0.020 +EQQ plan-7 C03 0.020 +EQQ plan-7 C04 0.020 +EQQ plan-7 C05 0.020 +EQQ plan-7 C06 0.020 +EQQ plan-7 C07 0.020 +EQQ plan-7 C08 0.020 +EQQ plan-7 C54 0.020 +EQQ plan-7 H1 0.020 +EQQ plan-7 H2 0.020 +EQQ plan-7 N09 0.020 +EQQ plan-7 N12 0.020 +EQQ plan-8 C41 0.020 +EQQ plan-8 C42 0.020 +EQQ plan-8 C44 0.020 +EQQ plan-8 C45 0.020 +EQQ plan-8 C46 0.020 +EQQ plan-8 C49 0.020 +EQQ plan-8 H15 0.020 +EQQ plan-8 H16 0.020 +EQQ plan-8 N40 0.020 +EQQ plan-8 N43 0.020 +EQQ plan-9 C44 0.020 +EQQ plan-9 C45 0.020 +EQQ plan-9 C46 0.020 +EQQ plan-9 C47 0.020 +EQQ plan-9 C48 0.020 +EQQ plan-9 C49 0.020 +EQQ plan-9 H17 0.020 +EQQ plan-9 H18 0.020 +EQQ plan-9 N40 0.020 +EQQ plan-9 N43 0.020 +EQQ plan-9 N50 0.020 +EQQ plan-9 N51 0.020 +EQQ plan-10 C45 0.020 +EQQ plan-10 C47 0.020 +EQQ plan-10 C48 0.020 +EQQ plan-10 C49 0.020 +EQQ plan-10 C52 0.020 +EQQ plan-10 C53 0.020 +EQQ plan-10 H19 0.020 +EQQ plan-10 H20 0.020 +EQQ plan-10 N50 0.020 +EQQ plan-10 N51 0.020 +EQQ plan-11 C05 0.020 +EQQ plan-11 C06 0.020 +EQQ plan-11 C07 0.020 +EQQ plan-11 C08 0.020 +EQQ plan-11 C10 0.020 +EQQ plan-11 C11 0.020 +EQQ plan-11 C13 0.020 +EQQ plan-11 C20 0.020 +EQQ plan-11 N09 0.020 +EQQ plan-11 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EQQ ring-1 C13 YES +EQQ ring-1 C14 YES +EQQ ring-1 C15 YES +EQQ ring-1 C16 YES +EQQ ring-1 C18 YES +EQQ ring-1 N17 YES +EQQ ring-2 C10 YES +EQQ ring-2 C11 YES +EQQ ring-2 C13 YES +EQQ ring-2 C18 YES +EQQ ring-2 C19 YES +EQQ ring-2 C20 YES +EQQ ring-3 C19 YES +EQQ ring-3 C20 YES +EQQ ring-3 C23 YES +EQQ ring-3 C24 YES +EQQ ring-3 C25 YES +EQQ ring-3 N22 YES +EQQ ring-4 C27 YES +EQQ ring-4 C28 YES +EQQ ring-4 C30 YES +EQQ ring-4 C31 YES +EQQ ring-4 N26 YES +EQQ ring-4 N29 YES +EQQ ring-5 C30 YES +EQQ ring-5 C31 YES +EQQ ring-5 C32 YES +EQQ ring-5 C33 YES +EQQ ring-5 C34 YES +EQQ ring-5 C38 YES +EQQ ring-6 C34 YES +EQQ ring-6 C36 YES +EQQ ring-6 C37 YES +EQQ ring-6 C38 YES +EQQ ring-6 N35 YES +EQQ ring-6 N39 YES +EQQ ring-7 C03 YES +EQQ ring-7 C04 YES +EQQ ring-7 C05 YES +EQQ ring-7 C06 YES +EQQ ring-7 C07 YES +EQQ ring-7 C08 YES +EQQ ring-8 C41 YES +EQQ ring-8 C42 YES +EQQ ring-8 C44 YES +EQQ ring-8 C45 YES +EQQ ring-8 N40 YES +EQQ ring-8 N43 YES +EQQ ring-9 C44 YES +EQQ ring-9 C45 YES +EQQ ring-9 C46 YES +EQQ ring-9 C47 YES +EQQ ring-9 C48 YES +EQQ ring-9 C49 YES +EQQ ring-10 C48 YES +EQQ ring-10 C49 YES +EQQ ring-10 C52 YES +EQQ ring-10 C53 YES +EQQ ring-10 N50 YES +EQQ ring-10 N51 YES +EQQ ring-11 C07 YES +EQQ ring-11 C08 YES +EQQ ring-11 C10 YES +EQQ ring-11 C11 YES +EQQ ring-11 N09 YES +EQQ ring-11 N12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EQQ acedrg 289 "dictionary generator" +EQQ acedrg_database 12 "data source" +EQQ rdkit 2019.09.1 "Chemoinformatics tool" +EQQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +EQQ servalcat 0.4.62 'optimization tool' diff --git a/e/ER2.cif b/e/ER2.cif new file mode 100644 index 0000000000..a68af243ad --- /dev/null +++ b/e/ER2.cif @@ -0,0 +1,270 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ER2 ER2 er2 NON-POLYMER 1 1 '.' + +data_comp_ER2 +_chem_comp.id ER2 +_chem_comp.name Fe4S4 +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2018-04-10 +_chem_comp.pdbx_modified_date 2018-06-08 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 351.640 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code ER2 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6G94 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +ER2 S3 S1 S S 0 1 N N N N N N 24.685 -18.490 -30.970 S3 ER2 1 +ER2 FE3 FE1 FE FE 0 0 N N N N N N 24.816 -20.184 -32.485 FE3 ER2 2 +ER2 FE4 FE2 FE FE 0 0 N N N N N N 26.823 -17.832 -30.406 FE4 ER2 3 +ER2 S4 S2 S S 0 1 N N N N N N 28.002 -18.235 -32.296 S4 ER2 4 +ER2 S1 S3 S S 0 1 N N N N N N 27.546 -19.425 -28.881 S1 ER2 5 +ER2 FE1 FE3 FE FE 0 0 N N N N N N 28.132 -20.085 -30.999 FE1 ER2 6 +ER2 FE2 FE4 FE FE 0 0 N N N N N N 25.715 -20.286 -29.971 FE2 ER2 7 +ER2 S2 S4 S S 0 1 N N N N N N 26.534 -21.499 -31.746 S2 ER2 8 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +ER2 S3 FE3 SING N N 1 2.27 0.04 2.27 0.04 +ER2 S3 FE4 SING N N 2 2.28 0.04 2.28 0.04 +ER2 S3 FE2 SING N N 3 2.27 0.04 2.27 0.04 +ER2 FE3 S2 SING N N 4 2.27 0.04 2.27 0.04 +ER2 FE4 S4 SING N N 5 2.28 0.04 2.28 0.04 +ER2 FE4 S1 SING N N 6 2.28 0.04 2.28 0.04 +ER2 S4 FE1 SING N N 7 2.27 0.04 2.27 0.04 +ER2 S1 FE1 SING N N 8 2.27 0.04 2.27 0.04 +ER2 S1 FE2 SING N N 9 2.28 0.04 2.28 0.04 +ER2 FE1 S2 SING N N 10 2.28 0.04 2.28 0.04 +ER2 FE2 S2 SING N N 11 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +ER2 InChI InChI 1.03 InChI=1S/4Fe.4S +ER2 InChIKey InChI 1.03 LJBDFODJNLIPKO-UHFFFAOYSA-N +ER2 SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]S[Fe]S[Fe]1 +ER2 SMILES CACTVS 3.385 S1[Fe]S[Fe]S[Fe]S[Fe]1 +ER2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34 +ER2 SMILES "OpenEye OEToolkits" 2.0.6 S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +ER2 'Create component' 2018-04-10 RCSB +ER2 'Initial release' 2018-06-13 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +ER2 S3 S -0.047 -1.725 1 +ER2 FE3 Fe -1.425 -0.936 2 +ER2 FE4 Fe 0.941 0.557 3 +ER2 S4 S 0.718 1.872 4 +ER2 S1 S 0.522 0.439 5 +ER2 FE1 Fe -0.383 1.149 6 +ER2 FE2 Fe 0.687 -1.172 7 +ER2 S2 S -1.015 -0.184 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +ER2 S3 FE3 SINGLE NONE 1 +ER2 S3 FE4 SINGLE NONE 2 +ER2 S3 FE2 SINGLE NONE 3 +ER2 FE3 S2 SINGLE NONE 4 +ER2 FE4 S4 SINGLE NONE 5 +ER2 FE4 S1 SINGLE NONE 6 +ER2 S4 FE1 SINGLE NONE 7 +ER2 S1 FE1 SINGLE NONE 8 +ER2 S1 FE2 SINGLE NONE 9 +ER2 FE1 S2 SINGLE NONE 10 +ER2 FE2 S2 SINGLE NONE 11 + +_pdbe_chem_comp_substructure.comp_id ER2 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.4S +_pdbe_chem_comp_substructure.substructure_inchikeys LJBDFODJNLIPKO-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +ER2 S3 S1 1 +ER2 FE3 S1 1 +ER2 FE4 S1 1 +ER2 S4 S1 1 +ER2 S1 S1 1 +ER2 FE1 S1 1 +ER2 FE2 S1 1 +ER2 S2 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id ER2 +_pdbe_chem_comp_rdkit_properties.exactmw 351.628 +_pdbe_chem_comp_rdkit_properties.amw 351.648 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 4 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 4 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 4 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 4 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 4 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 4 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 69.642 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.583 +_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 +_pdbe_chem_comp_rdkit_properties.chi0v 10.730 +_pdbe_chem_comp_rdkit_properties.chi1v 19.639 +_pdbe_chem_comp_rdkit_properties.chi2v 114.750 +_pdbe_chem_comp_rdkit_properties.chi3v 114.750 +_pdbe_chem_comp_rdkit_properties.chi4v 217.960 +_pdbe_chem_comp_rdkit_properties.chi0n 3.047 +_pdbe_chem_comp_rdkit_properties.chi1n 1.588 +_pdbe_chem_comp_rdkit_properties.chi2n 0.750 +_pdbe_chem_comp_rdkit_properties.chi3n 0.750 +_pdbe_chem_comp_rdkit_properties.chi4n 0.464 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.478 +_pdbe_chem_comp_rdkit_properties.kappa1 6.012 +_pdbe_chem_comp_rdkit_properties.kappa2 1.708 +_pdbe_chem_comp_rdkit_properties.kappa3 0.437 +_pdbe_chem_comp_rdkit_properties.Phi 1.283 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +ER2 UniChem PDBe 9S8 +ER2 UniChem PDBe ER2 +ER2 UniChem PDBe SF4 +ER2 UniChem ChEBI 33725 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +ER2 S3 0.868 -1.020 0.434 ETKDGv3 1 +ER2 FE3 1.861 -1.262 -0.243 ETKDGv3 2 +ER2 FE4 -1.303 -1.360 -0.369 ETKDGv3 3 +ER2 S4 -1.665 0.188 -1.288 ETKDGv3 4 +ER2 S1 -0.957 0.901 1.215 ETKDGv3 5 +ER2 FE1 -0.135 1.033 -1.039 ETKDGv3 6 +ER2 FE2 0.108 -0.042 1.494 ETKDGv3 7 +ER2 S2 1.222 1.562 -0.204 ETKDGv3 8 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ER2 S1 FE1 S2 109.495 7.609 +ER2 S1 FE1 S4 109.495 7.609 +ER2 S2 FE1 S4 109.495 7.609 +ER2 S1 FE2 S2 109.495 7.609 +ER2 S1 FE2 S3 109.495 7.609 +ER2 S2 FE2 S3 109.495 7.609 +ER2 S3 FE3 S2 109.495 7.609 +ER2 S3 FE4 S4 109.495 7.609 +ER2 S3 FE4 S1 109.495 7.609 +ER2 S4 FE4 S1 109.495 7.609 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ER2 servalcat 0.4.62 'optimization tool' diff --git a/f/F0L.cif b/f/F0L.cif new file mode 100644 index 0000000000..dc7ebd1b2e --- /dev/null +++ b/f/F0L.cif @@ -0,0 +1,759 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F0L F0L nickel-sirohydrochlorin NON-POLYMER 98 62 . + +data_comp_F0L + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F0L NI NI NI NI 2.00 -27.183 7.123 -0.031 +F0L C10 C10 C CR5 0 -24.879 6.704 1.898 +F0L O59 O59 O O 0 -26.821 1.312 -3.273 +F0L C57 C57 C C 0 -26.073 1.683 -2.343 +F0L O58 O58 O OC -1 -24.909 1.261 -2.175 +F0L C56 C56 C CH2 0 -26.611 2.707 -1.360 +F0L C55 C55 C CH2 0 -27.495 2.102 -0.264 +F0L C6 C6 C CH1 0 -27.880 2.954 0.982 +F0L C5 C5 C CR5 0 -28.300 4.360 0.572 +F0L C4 C4 C C1 0 -29.529 4.630 0.016 +F0L C3 C3 C CR5 0 -29.939 5.797 -0.610 +F0L C2 C2 C CT 0 -31.272 5.977 -1.369 +F0L C1 C1 C CH3 0 -31.103 5.311 -2.754 +F0L C60 C60 C CH2 0 -32.528 5.341 -0.642 +F0L C61 C61 C C 0 -33.911 5.474 -1.273 +F0L O62 O62 O OC -1 -34.251 4.596 -2.096 +F0L O63 O63 O O 0 -34.648 6.413 -0.911 +F0L C7 C7 C CT 0 -26.841 3.294 2.115 +F0L C50 C50 C CH3 0 -25.578 2.398 2.122 +F0L C51 C51 C CH2 0 -27.597 3.172 3.493 +F0L C52 C52 C C 0 -26.893 3.573 4.784 +F0L O53 O53 O O 0 -26.265 2.686 5.401 +F0L O54 O54 O OC -1 -27.010 4.762 5.152 +F0L C8 C8 C CR5 0 -26.505 4.757 1.770 +F0L C9 C9 C C1 0 -25.478 5.481 2.356 +F0L C11 C11 C CR5 0 -23.784 7.364 2.443 +F0L C46 C46 C CH2 0 -23.006 6.922 3.651 +F0L C47 C47 C C 0 -21.971 5.830 3.402 +F0L O48 O48 O O 0 -21.070 6.062 2.564 +F0L O49 O49 O OC -1 -22.077 4.761 4.048 +F0L C12 C12 C CR5 0 -23.564 8.481 1.661 +F0L C41 C41 C CH2 0 -22.492 9.528 1.836 +F0L C42 C42 C CH2 0 -21.222 9.277 1.029 +F0L C43 C43 C C 0 -20.199 10.407 1.094 +F0L O44 O44 O OC -1 -19.438 10.451 2.084 +F0L O45 O45 O O 0 -20.175 11.232 0.157 +F0L N14 N14 N NRD5 -1 -25.335 7.389 0.815 +F0L C13 C13 C CR5 0 -24.513 8.463 0.655 +F0L C29 C29 C C1 0 -24.692 9.407 -0.360 +F0L N16 N16 N NRD5 0 -27.322 5.269 0.794 +F0L N17 N17 N NRD5 -1 -29.117 6.895 -0.675 +F0L N27 N27 N NRD5 0 -26.963 8.904 -1.041 +F0L C28 C28 C CR5 0 -25.833 9.661 -1.129 +F0L C30 C30 C CR5 0 -26.020 10.677 -2.051 +F0L C36 C36 C CH2 0 -25.006 11.729 -2.424 +F0L C37 C37 C CH2 0 -25.023 12.955 -1.515 +F0L C38 C38 C C 0 -23.979 14.014 -1.858 +F0L O39 O39 O O 0 -24.232 14.804 -2.791 +F0L O40 O40 O OC -1 -22.925 14.037 -1.188 +F0L C31 C31 C CR5 0 -27.303 10.539 -2.546 +F0L C32 C32 C CH2 0 -27.993 11.396 -3.570 +F0L C33 C33 C C 0 -28.978 12.417 -3.011 +F0L O34 O34 O OC -1 -28.545 13.248 -2.180 +F0L O35 O35 O O 0 -30.166 12.370 -3.410 +F0L C26 C26 C CR5 0 -27.863 9.440 -1.909 +F0L C25 C25 C C1 0 -29.183 8.909 -2.090 +F0L C18 C18 C CR5 0 -29.758 7.822 -1.438 +F0L C19 C19 C CH1 0 -31.255 7.546 -1.497 +F0L C14 C14 C CH2 0 -31.982 8.458 -0.466 +F0L C71 C71 C CH2 0 -31.546 8.480 1.002 +F0L C72 C72 C C 0 -32.578 9.068 1.948 +F0L O2 O2 O O 0 -32.636 10.311 2.055 +F0L O01 O01 O OC -1 -33.318 8.280 2.574 +F0L H2 H2 H H 0 -27.130 3.373 -1.858 +F0L H3 H3 H H 0 -25.854 3.171 -0.943 +F0L H4 H4 H H 0 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C10 126.159 3.00 +F0L C8 C9 H19 116.964 1.50 +F0L C10 C9 H19 116.878 3.00 +F0L C12 C11 C10 108.632 3.00 +F0L C12 C11 C46 124.054 3.00 +F0L C10 C11 C46 127.313 3.00 +F0L C11 C46 C47 115.773 1.50 +F0L C11 C46 H20 108.892 1.50 +F0L C11 C46 H21 108.892 1.50 +F0L C47 C46 H20 108.334 1.50 +F0L C47 C46 H21 108.334 1.50 +F0L H20 C46 H21 107.858 1.50 +F0L O48 C47 O49 124.552 2.16 +F0L O48 C47 C46 117.716 3.00 +F0L O49 C47 C46 117.716 3.00 +F0L C13 C12 C41 126.016 3.00 +F0L C13 C12 C11 108.632 3.00 +F0L C41 C12 C11 125.352 3.00 +F0L C42 C41 C12 113.932 3.00 +F0L C42 C41 H23 108.631 1.50 +F0L C42 C41 H24 108.631 1.50 +F0L C12 C41 H23 109.001 1.50 +F0L C12 C41 H24 109.001 1.50 +F0L H23 C41 H24 107.419 2.31 +F0L C43 C42 C41 114.716 3.00 +F0L C43 C42 H25 108.586 1.50 +F0L C43 C42 H26 108.586 1.50 +F0L C41 C42 H25 108.790 1.50 +F0L C41 C42 H26 108.790 1.50 +F0L H25 C42 H26 107.505 1.50 +F0L O45 C43 C42 117.968 3.00 +F0L O45 C43 O44 124.063 1.82 +F0L C42 C43 O44 117.968 3.00 +F0L C13 N14 C10 105.249 3.00 +F0L C29 C13 N14 122.751 3.00 +F0L C29 C13 C12 128.506 3.00 +F0L N14 C13 C12 108.743 1.50 +F0L C28 C29 C13 124.237 3.00 +F0L C28 C29 H28 117.882 3.00 +F0L C13 C29 H28 117.882 3.00 +F0L C5 N16 C8 108.742 1.50 +F0L C18 N17 C3 108.742 1.50 +F0L C26 N27 C28 105.249 3.00 +F0L C30 C28 N27 108.743 1.50 +F0L C30 C28 C29 128.506 3.00 +F0L N27 C28 C29 122.751 3.00 +F0L C31 C30 C36 125.352 3.00 +F0L C31 C30 C28 108.632 3.00 +F0L C36 C30 C28 126.016 3.00 +F0L C30 C36 C37 113.932 3.00 +F0L C30 C36 H29 109.001 1.50 +F0L C30 C36 H30 109.001 1.50 +F0L C37 C36 H29 108.631 1.50 +F0L C37 C36 H30 108.631 1.50 +F0L H29 C36 H30 107.419 2.31 +F0L C36 C37 C38 114.716 3.00 +F0L C36 C37 H31 108.790 1.50 +F0L C36 C37 H32 108.790 1.50 +F0L C38 C37 H31 108.586 1.50 +F0L C38 C37 H32 108.586 1.50 +F0L H31 C37 H32 107.505 1.50 +F0L O39 C38 C37 117.968 3.00 +F0L O39 C38 O40 124.063 1.82 +F0L C37 C38 O40 117.968 3.00 +F0L C32 C31 C26 127.313 3.00 +F0L C32 C31 C30 124.054 3.00 +F0L C26 C31 C30 108.632 3.00 +F0L C33 C32 C31 115.773 1.50 +F0L C33 C32 H34 108.334 1.50 +F0L C33 C32 H35 108.334 1.50 +F0L C31 C32 H34 108.892 1.50 +F0L C31 C32 H35 108.892 1.50 +F0L H34 C32 H35 107.858 1.50 +F0L C32 C33 O35 117.724 3.00 +F0L C32 C33 O34 117.716 3.00 +F0L O35 C33 O34 124.544 2.16 +F0L C31 C26 C25 128.506 3.00 +F0L C31 C26 N27 108.743 1.50 +F0L C25 C26 N27 122.751 3.00 +F0L C26 C25 C18 126.280 3.00 +F0L C26 C25 H37 116.999 3.00 +F0L C18 C25 H37 116.721 1.50 +F0L C25 C18 C19 121.986 2.63 +F0L C25 C18 N17 125.472 3.00 +F0L C19 C18 N17 112.542 1.78 +F0L C14 C19 C18 111.549 3.00 +F0L C14 C19 C2 114.479 1.67 +F0L C14 C19 H44 109.515 1.50 +F0L C18 C19 C2 103.889 3.00 +F0L C18 C19 H44 111.033 3.00 +F0L C2 C19 H44 110.439 1.50 +F0L C71 C14 C19 112.683 3.00 +F0L C71 C14 H38 108.901 1.50 +F0L C71 C14 H39 108.901 1.50 +F0L C19 C14 H38 108.813 1.50 +F0L C19 C14 H39 108.813 1.50 +F0L H38 C14 H39 107.711 1.50 +F0L C14 C71 C72 113.560 3.00 +F0L C14 C71 H40 108.907 1.50 +F0L C14 C71 H41 108.907 1.50 +F0L C72 C71 H40 108.600 1.50 +F0L C72 C71 H41 108.600 1.50 +F0L H40 C71 H41 107.539 1.50 +F0L O2 C72 C71 118.035 1.95 +F0L O2 C72 O01 123.930 1.82 +F0L C71 C72 O01 118.035 1.95 +F0L N17 NI N27 90.0 5.0 +F0L N17 NI N16 90.0 5.0 +F0L N17 NI N14 180.0 5.0 +F0L N27 NI N16 180.0 5.0 +F0L N27 NI N14 90.0 5.0 +F0L N16 NI N14 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F0L sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 +F0L sp2_sp2_68 N14 C10 C9 H19 180.000 5.0 2 +F0L const_69 N14 C10 C11 C12 0.000 0.0 1 +F0L const_72 C9 C10 C11 C46 0.000 0.0 1 +F0L const_sp2_sp2_1 C11 C10 N14 C13 0.000 0.0 1 +F0L sp3_sp3_29 H7 C1 C2 C60 -60.000 10.0 3 +F0L sp3_sp3_55 C1 C2 C60 C61 180.000 10.0 3 +F0L sp3_sp3_5 C14 C19 C2 C1 -60.000 10.0 3 +F0L sp2_sp3_62 O63 C61 C60 C2 120.000 20.0 6 +F0L sp3_sp3_84 H13 C50 C7 C51 60.000 10.0 3 +F0L sp3_sp3_100 C52 C51 C7 C50 180.000 10.0 3 +F0L sp2_sp3_23 C9 C8 C7 C50 -60.000 20.0 6 +F0L sp2_sp3_92 O53 C52 C51 C7 120.000 20.0 6 +F0L sp2_sp2_61 C7 C8 C9 C10 180.000 5.0 2 +F0L sp2_sp2_64 N16 C8 C9 H19 180.000 5.0 2 +F0L sp2_sp2_31 C7 C8 N16 C5 0.000 5.0 1 +F0L sp2_sp3_80 C12 C11 C46 C47 -90.000 20.0 6 +F0L const_sp2_sp2_9 C10 C11 C12 C13 0.000 0.0 1 +F0L const_12 C46 C11 C12 C41 0.000 0.0 1 +F0L sp2_sp3_86 O48 C47 C46 C11 120.000 20.0 6 +F0L sp2_sp3_74 C13 C12 C41 C42 -90.000 20.0 6 +F0L const_sp2_sp2_5 C11 C12 C13 N14 0.000 0.0 1 +F0L const_sp2_sp2_8 C41 C12 C13 C29 0.000 0.0 1 +F0L sp2_sp3_38 O59 C57 C56 C55 120.000 20.0 6 +F0L sp3_sp3_73 C12 C41 C42 C43 180.000 10.0 3 +F0L sp2_sp3_68 O45 C43 C42 C41 120.000 20.0 6 +F0L const_sp2_sp2_3 C12 C13 N14 C10 0.000 0.0 1 +F0L sp2_sp2_49 C12 C13 C29 C28 180.000 5.0 2 +F0L sp2_sp2_52 N14 C13 C29 H28 180.000 5.0 2 +F0L sp2_sp2_43 C30 C28 C29 C13 180.000 5.0 2 +F0L sp2_sp2_46 N27 C28 C29 H28 180.000 5.0 2 +F0L sp2_sp2_13 C19 C18 N17 C3 0.000 5.0 1 +F0L const_41 C30 C28 N27 C26 0.000 0.0 1 +F0L const_15 C31 C26 N27 C28 0.000 0.0 1 +F0L const_25 N27 C28 C30 C31 0.000 0.0 1 +F0L const_28 C29 C28 C30 C36 0.000 0.0 1 +F0L sp2_sp3_44 C31 C30 C36 C37 -90.000 20.0 6 +F0L const_21 C28 C30 C31 C26 0.000 0.0 1 +F0L const_24 C36 C30 C31 C32 0.000 0.0 1 +F0L sp3_sp3_37 C30 C36 C37 C38 180.000 10.0 3 +F0L sp2_sp3_56 O39 C38 C37 C36 120.000 20.0 6 +F0L sp2_sp3_32 C26 C31 C32 C33 -90.000 20.0 6 +F0L const_17 N27 C26 C31 C30 0.000 0.0 1 +F0L const_20 C25 C26 C31 C32 0.000 0.0 1 +F0L sp2_sp3_26 O35 C33 C32 C31 120.000 20.0 6 +F0L sp3_sp3_46 C6 C55 C56 C57 180.000 10.0 3 +F0L sp2_sp2_33 C18 C25 C26 C31 180.000 5.0 2 +F0L sp2_sp2_36 H37 C25 C26 N27 180.000 5.0 2 +F0L sp2_sp2_37 C19 C18 C25 C26 180.000 5.0 2 +F0L sp2_sp2_40 N17 C18 C25 H37 180.000 5.0 2 +F0L sp2_sp3_11 C25 C18 C19 C14 -60.000 20.0 6 +F0L sp3_sp3_19 C71 C14 C19 C18 180.000 10.0 3 +F0L sp3_sp3_10 C19 C14 C71 C72 180.000 10.0 3 +F0L sp2_sp3_50 O2 C72 C71 C14 120.000 20.0 6 +F0L sp3_sp3_64 C56 C55 C6 C5 180.000 10.0 3 +F0L sp3_sp3_95 C55 C6 C7 C50 180.000 10.0 3 +F0L sp2_sp3_17 C4 C5 C6 C55 -60.000 20.0 6 +F0L sp2_sp2_29 C6 C5 N16 C8 0.000 5.0 1 +F0L sp2_sp2_57 C3 C4 C5 C6 180.000 5.0 2 +F0L sp2_sp2_60 H6 C4 C5 N16 180.000 5.0 2 +F0L sp2_sp2_53 C2 C3 C4 C5 180.000 5.0 2 +F0L sp2_sp2_56 N17 C3 C4 H6 180.000 5.0 2 +F0L sp2_sp3_5 C4 C3 C2 C1 -60.000 20.0 6 +F0L sp2_sp2_47 C2 C3 N17 C18 0.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F0L chir_1 C6 C5 C7 C55 positive +F0L chir_2 C2 C3 C19 C60 positive +F0L chir_3 C7 C8 C6 C51 positive +F0L chir_4 C19 C18 C2 C14 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +F0L plan-1 C10 0.020 +F0L plan-1 C11 0.020 +F0L plan-1 C12 0.020 +F0L plan-1 C13 0.020 +F0L plan-1 C29 0.020 +F0L plan-1 C41 0.020 +F0L plan-1 C46 0.020 +F0L plan-1 C9 0.020 +F0L plan-1 N14 0.020 +F0L plan-2 C25 0.020 +F0L plan-2 C26 0.020 +F0L plan-2 C28 0.020 +F0L plan-2 C29 0.020 +F0L plan-2 C30 0.020 +F0L plan-2 C31 0.020 +F0L plan-2 C32 0.020 +F0L plan-2 C36 0.020 +F0L plan-2 N27 0.020 +F0L plan-3 C56 0.020 +F0L plan-3 C57 0.020 +F0L plan-3 O58 0.020 +F0L plan-3 O59 0.020 +F0L plan-4 C4 0.020 +F0L plan-4 C5 0.020 +F0L plan-4 C6 0.020 +F0L plan-4 N16 0.020 +F0L plan-5 C3 0.020 +F0L plan-5 C4 0.020 +F0L plan-5 C5 0.020 +F0L plan-5 H6 0.020 +F0L plan-6 C2 0.020 +F0L plan-6 C3 0.020 +F0L plan-6 C4 0.020 +F0L plan-6 N17 0.020 +F0L plan-7 C60 0.020 +F0L plan-7 C61 0.020 +F0L plan-7 O62 0.020 +F0L plan-7 O63 0.020 +F0L plan-8 C51 0.020 +F0L plan-8 C52 0.020 +F0L plan-8 O53 0.020 +F0L plan-8 O54 0.020 +F0L plan-9 C7 0.020 +F0L plan-9 C8 0.020 +F0L plan-9 C9 0.020 +F0L plan-9 N16 0.020 +F0L plan-10 C10 0.020 +F0L plan-10 C8 0.020 +F0L plan-10 C9 0.020 +F0L plan-10 H19 0.020 +F0L plan-11 C46 0.020 +F0L plan-11 C47 0.020 +F0L plan-11 O48 0.020 +F0L plan-11 O49 0.020 +F0L plan-12 C42 0.020 +F0L plan-12 C43 0.020 +F0L plan-12 O44 0.020 +F0L plan-12 O45 0.020 +F0L plan-13 C13 0.020 +F0L plan-13 C28 0.020 +F0L plan-13 C29 0.020 +F0L plan-13 H28 0.020 +F0L plan-14 C37 0.020 +F0L plan-14 C38 0.020 +F0L plan-14 O39 0.020 +F0L plan-14 O40 0.020 +F0L plan-15 C32 0.020 +F0L plan-15 C33 0.020 +F0L plan-15 O34 0.020 +F0L plan-15 O35 0.020 +F0L plan-16 C18 0.020 +F0L plan-16 C25 0.020 +F0L plan-16 C26 0.020 +F0L plan-16 H37 0.020 +F0L plan-17 C18 0.020 +F0L plan-17 C19 0.020 +F0L plan-17 C25 0.020 +F0L plan-17 N17 0.020 +F0L plan-18 C71 0.020 +F0L plan-18 C72 0.020 +F0L plan-18 O01 0.020 +F0L plan-18 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F0L ring-1 C10 YES +F0L ring-1 C11 YES +F0L ring-1 C12 YES +F0L ring-1 N14 YES +F0L ring-1 C13 YES +F0L ring-2 C3 NO +F0L ring-2 C2 NO +F0L ring-2 N17 NO +F0L ring-2 C18 NO +F0L ring-2 C19 NO +F0L ring-3 C6 NO +F0L ring-3 C5 NO +F0L ring-3 C7 NO +F0L ring-3 C8 NO +F0L ring-3 N16 NO +F0L ring-4 N27 YES +F0L ring-4 C28 YES +F0L ring-4 C30 YES +F0L ring-4 C31 YES +F0L ring-4 C26 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F0L acedrg 290 "dictionary generator" +F0L acedrg_database 12 "data source" +F0L rdkit 2019.09.1 "Chemoinformatics tool" +F0L servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F0L servalcat 0.4.62 'optimization tool' diff --git a/f/F0X.cif b/f/F0X.cif new file mode 100644 index 0000000000..3b688a0794 --- /dev/null +++ b/f/F0X.cif @@ -0,0 +1,759 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F0X F0X cobalt-sirohydrochlorin NON-POLYMER 98 62 . + +data_comp_F0X + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F0X CO CO CO CO 2.00 27.159 7.442 0.365 +F0X O2 O2 O OC -1 24.060 0.506 0.299 +F0X C72 C72 C C 0 24.542 0.481 -0.852 +F0X O1 O1 O O 0 23.866 0.305 -1.888 +F0X C71 C71 C CH2 0 26.041 0.680 -1.004 +F0X C14 C14 C CH2 0 26.447 2.116 -1.344 +F0X C19 C19 C CH1 0 26.566 3.105 -0.141 +F0X C2 C2 C CT 0 27.868 3.077 0.748 +F0X C60 C60 C CH2 0 27.511 2.339 2.094 +F0X C61 C61 C C 0 28.574 2.123 3.165 +F0X O63 O63 O O 0 29.235 1.063 3.123 +F0X O62 O62 O OC -1 28.694 3.008 4.039 +F0X C1 C1 C CH3 0 29.104 2.423 0.080 +F0X C18 C18 C CR5 0 26.409 4.594 -0.462 +F0X N17 N17 N NRD5 -1 27.239 5.388 0.278 +F0X C3 C3 C CR5 0 28.130 4.583 0.926 +F0X C25 C25 C C1 0 25.416 5.126 -1.298 +F0X C26 C26 C CR5 0 24.854 6.443 -1.321 +F0X C31 C31 C CR5 0 23.709 6.862 -1.991 +F0X C32 C32 C CH2 0 22.794 6.052 -2.867 +F0X C33 C33 C C 0 21.496 5.595 -2.210 +F0X O35 O35 O OC -1 21.588 4.887 -1.181 +F0X O34 O34 O O 0 20.413 5.951 -2.731 +F0X C30 C30 C CR5 0 23.549 8.200 -1.701 +F0X C36 C36 C CH2 0 22.450 9.106 -2.196 +F0X C37 C37 C CH2 0 21.254 9.203 -1.252 +F0X C38 C38 C C 0 20.117 10.084 -1.760 +F0X O40 O40 O OC -1 19.152 9.527 -2.326 +F0X O39 O39 O O 0 20.207 11.317 -1.585 +F0X C28 C28 C CR5 0 24.584 8.558 -0.857 +F0X C29 C29 C C1 0 24.823 9.818 -0.307 +F0X C13 C13 C CR5 0 25.891 10.240 0.485 +F0X C12 C12 C CR5 0 26.019 11.450 1.144 +F0X C41 C41 C CH2 0 25.018 12.578 1.122 +F0X C42 C42 C CH2 0 25.181 13.536 -0.055 +F0X C43 C43 C C 0 24.100 14.609 -0.154 +F0X O45 O45 O O 0 23.166 14.428 -0.963 +F0X O44 O44 O OC -1 24.204 15.614 0.581 +F0X C11 C11 C CR5 0 27.231 11.422 1.801 +F0X C46 C46 C CH2 0 27.841 12.502 2.651 +F0X C47 C47 C C 0 28.916 13.342 1.969 +F0X O49 O49 O OC -1 30.080 13.297 2.433 +F0X O48 O48 O O 0 28.575 14.033 0.981 +F0X N27 N27 N NRD5 0 25.386 7.481 -0.622 +F0X N14 N14 N NRD5 -1 26.978 9.455 0.733 +F0X C10 C10 C CR5 0 27.804 10.186 1.531 +F0X C9 C9 C C1 0 29.072 9.702 1.989 +F0X N16 N16 N NRD5 0 29.060 7.463 1.054 +F0X C5 C5 C CR5 0 29.760 6.369 1.401 +F0X C4 C4 C C1 0 29.220 5.122 1.587 +F0X C8 C8 C CR5 0 29.688 8.497 1.688 +F0X C07 C07 C CT 0 31.156 8.171 2.019 +F0X C50 C50 C CH3 0 32.084 9.174 1.293 +F0X C51 C51 C CH2 0 31.412 8.226 3.572 +F0X C52 C52 C C 0 32.795 7.881 4.117 +F0X O54 O54 O OC -1 33.615 8.815 4.246 +F0X O53 O53 O O 0 33.013 6.690 4.428 +F0X C06 C06 C CH1 0 31.246 6.682 1.518 +F0X C55 C55 C CH2 0 31.980 6.328 0.192 +F0X C56 C56 C CH2 0 32.414 4.870 0.036 +F0X C57 C57 C C 0 33.220 4.605 -1.223 +F0X O58 O58 O OC -1 34.453 4.798 -1.182 +F0X O59 O59 O O 0 32.610 4.207 -2.237 +F0X H2 H2 H H 0 26.362 0.085 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108.907 1.50 +F0X H2 C71 H3 107.539 1.50 +F0X C71 C14 C19 112.683 3.00 +F0X C71 C14 H4 108.901 1.50 +F0X C71 C14 H5 108.901 1.50 +F0X C19 C14 H4 108.813 1.50 +F0X C19 C14 H5 108.813 1.50 +F0X H4 C14 H5 107.711 1.50 +F0X C14 C19 C18 111.549 3.00 +F0X C14 C19 C2 114.479 1.67 +F0X C14 C19 H43 109.515 1.50 +F0X C18 C19 C2 103.889 3.00 +F0X C18 C19 H43 111.033 3.00 +F0X C2 C19 H43 110.439 1.50 +F0X C19 C2 C1 111.605 1.50 +F0X C19 C2 C3 103.889 3.00 +F0X C19 C2 C60 107.876 3.00 +F0X C1 C2 C3 110.864 1.70 +F0X C1 C2 C60 110.533 1.50 +F0X C3 C2 C60 111.549 3.00 +F0X C2 C60 C61 112.827 3.00 +F0X C2 C60 H6 108.553 1.50 +F0X C2 C60 H7 108.553 1.50 +F0X C61 C60 H6 108.667 1.50 +F0X C61 C60 H7 108.667 1.50 +F0X H6 C60 H7 107.489 1.50 +F0X C60 C61 O63 117.000 3.00 +F0X C60 C61 O62 117.000 3.00 +F0X O63 C61 O62 125.999 3.00 +F0X C2 C1 H9 109.463 1.50 +F0X C2 C1 H10 109.463 1.50 +F0X C2 C1 H11 109.463 1.50 +F0X H9 C1 H10 109.332 1.58 +F0X H9 C1 H11 109.332 1.58 +F0X H10 C1 H11 109.332 1.58 +F0X C25 C18 C19 121.986 2.63 +F0X C25 C18 N17 125.472 3.00 +F0X C19 C18 N17 112.542 1.78 +F0X C18 N17 C3 108.742 1.50 +F0X N17 C3 C2 113.814 1.50 +F0X N17 C3 C4 123.534 3.00 +F0X C2 C3 C4 122.652 2.57 +F0X C26 C25 C18 126.280 3.00 +F0X C26 C25 H12 116.999 3.00 +F0X C18 C25 H12 116.721 1.50 +F0X C31 C26 C25 128.506 3.00 +F0X C31 C26 N27 108.743 1.50 +F0X C25 C26 N27 122.751 3.00 +F0X C32 C31 C26 127.313 3.00 +F0X C32 C31 C30 124.054 3.00 +F0X C26 C31 C30 108.632 3.00 +F0X C33 C32 C31 115.773 1.50 +F0X C33 C32 H13 108.334 1.50 +F0X C33 C32 H14 108.334 1.50 +F0X C31 C32 H13 108.892 1.50 +F0X C31 C32 H14 108.892 1.50 +F0X H13 C32 H14 107.858 1.50 +F0X C32 C33 O34 117.724 3.00 +F0X C32 C33 O35 117.716 3.00 +F0X O34 C33 O35 124.544 2.16 +F0X C31 C30 C36 125.352 3.00 +F0X C31 C30 C28 108.632 3.00 +F0X C36 C30 C28 126.016 3.00 +F0X C30 C36 C37 113.932 3.00 +F0X C30 C36 H16 109.001 1.50 +F0X C30 C36 H17 109.001 1.50 +F0X C37 C36 H16 108.631 1.50 +F0X C37 C36 H17 108.631 1.50 +F0X H16 C36 H17 107.419 2.31 +F0X C36 C37 C38 114.716 3.00 +F0X C36 C37 H18 108.790 1.50 +F0X C36 C37 H19 108.790 1.50 +F0X C38 C37 H18 108.586 1.50 +F0X C38 C37 H19 108.586 1.50 +F0X H18 C37 H19 107.505 1.50 +F0X O39 C38 C37 117.968 3.00 +F0X O39 C38 O40 124.063 1.82 +F0X C37 C38 O40 117.968 3.00 +F0X C30 C28 N27 108.743 1.50 +F0X C30 C28 C29 128.506 3.00 +F0X N27 C28 C29 122.751 3.00 +F0X C28 C29 C13 124.237 3.00 +F0X C28 C29 H21 117.882 3.00 +F0X C13 C29 H21 117.882 3.00 +F0X C29 C13 N14 122.751 3.00 +F0X C29 C13 C12 128.506 3.00 +F0X N14 C13 C12 108.743 1.50 +F0X C13 C12 C41 126.016 3.00 +F0X C13 C12 C11 108.632 3.00 +F0X C41 C12 C11 125.352 3.00 +F0X C42 C41 C12 113.932 3.00 +F0X C42 C41 H22 108.631 1.50 +F0X C42 C41 H23 108.631 1.50 +F0X C12 C41 H22 109.001 1.50 +F0X C12 C41 H23 109.001 1.50 +F0X H22 C41 H23 107.419 2.31 +F0X C43 C42 C41 114.716 3.00 +F0X C43 C42 H24 108.586 1.50 +F0X C43 C42 H25 108.586 1.50 +F0X C41 C42 H24 108.790 1.50 +F0X C41 C42 H25 108.790 1.50 +F0X H24 C42 H25 107.505 1.50 +F0X O45 C43 C42 117.968 3.00 +F0X O45 C43 O44 124.063 1.82 +F0X C42 C43 O44 117.968 3.00 +F0X C10 C11 C12 108.632 3.00 +F0X C10 C11 C46 127.313 3.00 +F0X C12 C11 C46 124.054 3.00 +F0X C11 C46 C47 115.773 1.50 +F0X C11 C46 H27 108.892 1.50 +F0X C11 C46 H28 108.892 1.50 +F0X C47 C46 H27 108.334 1.50 +F0X C47 C46 H28 108.334 1.50 +F0X H27 C46 H28 107.858 1.50 +F0X O48 C47 C46 117.724 3.00 +F0X O48 C47 O49 124.544 2.16 +F0X C46 C47 O49 117.716 3.00 +F0X C26 N27 C28 105.249 3.00 +F0X C13 N14 C10 105.249 3.00 +F0X N14 C10 C9 122.751 3.00 +F0X N14 C10 C11 108.743 1.50 +F0X C9 C10 C11 128.506 3.00 +F0X C8 C9 C10 126.159 3.00 +F0X C8 C9 H30 116.964 1.50 +F0X C10 C9 H30 116.878 3.00 +F0X C8 N16 C5 108.742 1.50 +F0X N16 C5 C4 123.425 3.00 +F0X N16 C5 C06 113.183 1.78 +F0X C4 C5 C06 123.392 3.00 +F0X C3 C4 C5 124.283 3.00 +F0X C3 C4 H31 117.859 2.75 +F0X C5 C4 H31 117.859 2.75 +F0X N16 C8 C07 113.178 1.50 +F0X N16 C8 C9 124.805 1.50 +F0X C07 C8 C9 122.016 2.57 +F0X C50 C07 C8 110.864 1.70 +F0X C50 C07 C06 111.605 1.50 +F0X C50 C07 C51 110.533 1.50 +F0X C8 C07 C06 103.889 3.00 +F0X C8 C07 C51 111.549 3.00 +F0X C06 C07 C51 107.876 3.00 +F0X C07 C50 H32 109.463 1.50 +F0X C07 C50 H33 109.463 1.50 +F0X C07 C50 H34 109.463 1.50 +F0X H32 C50 H33 109.332 1.58 +F0X H32 C50 H34 109.332 1.58 +F0X H33 C50 H34 109.332 1.58 +F0X C07 C51 C52 112.827 3.00 +F0X C07 C51 H35 108.553 1.50 +F0X C07 C51 H36 108.553 1.50 +F0X C52 C51 H35 108.667 1.50 +F0X C52 C51 H36 108.667 1.50 +F0X H35 C51 H36 107.489 1.50 +F0X O53 C52 C51 117.000 3.00 +F0X O53 C52 O54 125.999 3.00 +F0X C51 C52 O54 117.000 3.00 +F0X C55 C06 C07 114.479 1.67 +F0X C55 C06 C5 111.549 3.00 +F0X C55 C06 H44 109.515 1.50 +F0X C07 C06 C5 103.889 3.00 +F0X C07 C06 H44 110.439 1.50 +F0X C5 C06 H44 111.033 3.00 +F0X C06 C55 C56 112.683 3.00 +F0X C06 C55 H38 108.813 1.50 +F0X C06 C55 H39 108.813 1.50 +F0X C56 C55 H38 108.901 1.50 +F0X C56 C55 H39 108.901 1.50 +F0X H38 C55 H39 107.711 1.50 +F0X C55 C56 C57 113.560 3.00 +F0X C55 C56 H40 108.907 1.50 +F0X C55 C56 H41 108.907 1.50 +F0X C57 C56 H40 108.600 1.50 +F0X C57 C56 H41 108.600 1.50 +F0X H40 C56 H41 107.539 1.50 +F0X O59 C57 O58 123.930 1.82 +F0X O59 C57 C56 118.035 1.95 +F0X O58 C57 C56 118.035 1.95 +F0X N17 CO N16 90.065 6.121 +F0X N17 CO N27 90.065 6.121 +F0X N17 CO N14 180.0 9.02 +F0X N16 CO N27 180.0 9.02 +F0X N16 CO N14 90.065 6.121 +F0X N27 CO N14 90.065 6.121 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F0X sp2_sp2_15 C19 C18 N17 C3 0.000 5.0 1 +F0X sp2_sp2_37 C19 C18 C25 C26 180.000 5.0 2 +F0X sp2_sp2_40 N17 C18 C25 H12 180.000 5.0 2 +F0X sp2_sp2_17 C2 C3 N17 C18 0.000 5.0 1 +F0X sp2_sp2_51 C2 C3 C4 C5 180.000 5.0 2 +F0X sp2_sp2_54 N17 C3 C4 H31 180.000 5.0 2 +F0X sp2_sp2_33 C18 C25 C26 C31 180.000 5.0 2 +F0X sp2_sp2_36 H12 C25 C26 N27 180.000 5.0 2 +F0X const_19 N27 C26 C31 C30 0.000 0.0 1 +F0X const_22 C25 C26 C31 C32 0.000 0.0 1 +F0X const_41 C31 C26 N27 C28 0.000 0.0 1 +F0X sp2_sp3_38 C26 C31 C32 C33 -90.000 20.0 6 +F0X const_23 C28 C30 C31 C26 0.000 0.0 1 +F0X const_26 C36 C30 C31 C32 0.000 0.0 1 +F0X sp2_sp3_32 O34 C33 C32 C31 120.000 20.0 6 +F0X sp2_sp3_26 O1 C72 C71 C14 120.000 20.0 6 +F0X sp2_sp3_44 C31 C30 C36 C37 -90.000 20.0 6 +F0X const_27 N27 C28 C30 C31 0.000 0.0 1 +F0X const_30 C29 C28 C30 C36 0.000 0.0 1 +F0X sp3_sp3_28 C30 C36 C37 C38 180.000 10.0 3 +F0X sp2_sp3_50 O39 C38 C37 C36 120.000 20.0 6 +F0X sp2_sp2_43 C30 C28 C29 C13 180.000 5.0 2 +F0X sp2_sp2_46 N27 C28 C29 H21 180.000 5.0 2 +F0X const_31 C30 C28 N27 C26 0.000 0.0 1 +F0X sp2_sp2_47 C12 C13 C29 C28 180.000 5.0 2 +F0X sp2_sp2_50 N14 C13 C29 H21 180.000 5.0 2 +F0X const_55 C11 C12 C13 N14 0.000 0.0 1 +F0X const_58 C41 C12 C13 C29 0.000 0.0 1 +F0X const_sp2_sp2_3 C12 C13 N14 C10 0.000 0.0 1 +F0X sp2_sp3_68 C13 C12 C41 C42 -90.000 20.0 6 +F0X const_11 C10 C11 C12 C13 0.000 0.0 1 +F0X const_14 C46 C11 C12 C41 0.000 0.0 1 +F0X sp3_sp3_73 C12 C41 C42 C43 180.000 10.0 3 +F0X sp2_sp3_56 O45 C43 C42 C41 120.000 20.0 6 +F0X sp2_sp3_80 C10 C11 C46 C47 -90.000 20.0 6 +F0X const_sp2_sp2_7 N14 C10 C11 C12 0.000 0.0 1 +F0X const_10 C9 C10 C11 C46 0.000 0.0 1 +F0X sp2_sp3_86 O48 C47 C46 C11 120.000 20.0 6 +F0X sp3_sp3_10 C19 C14 C71 C72 180.000 10.0 3 +F0X const_sp2_sp2_5 C11 C10 N14 C13 0.000 0.0 1 +F0X sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 +F0X sp2_sp2_68 N14 C10 C9 H30 180.000 5.0 2 +F0X sp2_sp2_61 C07 C8 C9 C10 180.000 5.0 2 +F0X sp2_sp2_64 N16 C8 C9 H30 180.000 5.0 2 +F0X sp2_sp2_59 C06 C5 N16 C8 0.000 5.0 1 +F0X sp2_sp2_1 C07 C8 N16 C5 0.000 5.0 1 +F0X sp2_sp2_69 C3 C4 C5 C06 180.000 5.0 2 +F0X sp2_sp2_72 H31 C4 C5 N16 180.000 5.0 2 +F0X sp2_sp3_11 C4 C5 C06 C55 -60.000 20.0 6 +F0X sp2_sp3_5 C9 C8 C07 C50 -60.000 20.0 6 +F0X sp3_sp3_19 C71 C14 C19 C18 180.000 10.0 3 +F0X sp3_sp3_70 C51 C07 C50 H32 -60.000 10.0 3 +F0X sp3_sp3_100 C50 C07 C51 C52 180.000 10.0 3 +F0X sp3_sp3_5 C55 C06 C07 C50 60.000 10.0 3 +F0X sp2_sp3_92 O53 C52 C51 C07 120.000 20.0 6 +F0X sp3_sp3_82 C07 C06 C55 C56 180.000 10.0 3 +F0X sp3_sp3_91 C06 C55 C56 C57 180.000 10.0 3 +F0X sp2_sp3_74 O59 C57 C56 C55 120.000 20.0 6 +F0X sp2_sp3_17 C25 C18 C19 C14 -60.000 20.0 6 +F0X sp3_sp3_41 C14 C19 C2 C1 180.000 10.0 3 +F0X sp3_sp3_48 H9 C1 C2 C60 60.000 10.0 3 +F0X sp2_sp3_23 C4 C3 C2 C1 -60.000 20.0 6 +F0X sp3_sp3_58 C1 C2 C60 C61 60.000 10.0 3 +F0X sp2_sp3_62 O63 C61 C60 C2 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F0X chir_1 C19 C18 C2 C14 positive +F0X chir_2 C2 C3 C19 C60 positive +F0X chir_3 C07 C8 C06 C51 positive +F0X chir_4 C06 C5 C07 C55 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +F0X plan-1 C25 0.020 +F0X plan-1 C26 0.020 +F0X plan-1 C28 0.020 +F0X plan-1 C29 0.020 +F0X plan-1 C30 0.020 +F0X plan-1 C31 0.020 +F0X plan-1 C32 0.020 +F0X plan-1 C36 0.020 +F0X plan-1 N27 0.020 +F0X plan-2 C10 0.020 +F0X plan-2 C11 0.020 +F0X plan-2 C12 0.020 +F0X plan-2 C13 0.020 +F0X plan-2 C29 0.020 +F0X plan-2 C41 0.020 +F0X plan-2 C46 0.020 +F0X plan-2 C9 0.020 +F0X plan-2 N14 0.020 +F0X plan-3 C71 0.020 +F0X plan-3 C72 0.020 +F0X plan-3 O1 0.020 +F0X plan-3 O2 0.020 +F0X plan-4 C60 0.020 +F0X plan-4 C61 0.020 +F0X plan-4 O62 0.020 +F0X plan-4 O63 0.020 +F0X plan-5 C18 0.020 +F0X plan-5 C19 0.020 +F0X plan-5 C25 0.020 +F0X plan-5 N17 0.020 +F0X plan-6 C2 0.020 +F0X plan-6 C3 0.020 +F0X plan-6 C4 0.020 +F0X plan-6 N17 0.020 +F0X plan-7 C18 0.020 +F0X plan-7 C25 0.020 +F0X plan-7 C26 0.020 +F0X plan-7 H12 0.020 +F0X plan-8 C32 0.020 +F0X plan-8 C33 0.020 +F0X plan-8 O34 0.020 +F0X plan-8 O35 0.020 +F0X plan-9 C37 0.020 +F0X plan-9 C38 0.020 +F0X plan-9 O39 0.020 +F0X plan-9 O40 0.020 +F0X plan-10 C13 0.020 +F0X plan-10 C28 0.020 +F0X plan-10 C29 0.020 +F0X plan-10 H21 0.020 +F0X plan-11 C42 0.020 +F0X plan-11 C43 0.020 +F0X plan-11 O44 0.020 +F0X plan-11 O45 0.020 +F0X plan-12 C46 0.020 +F0X plan-12 C47 0.020 +F0X plan-12 O48 0.020 +F0X plan-12 O49 0.020 +F0X plan-13 C10 0.020 +F0X plan-13 C8 0.020 +F0X plan-13 C9 0.020 +F0X plan-13 H30 0.020 +F0X plan-14 C06 0.020 +F0X plan-14 C4 0.020 +F0X plan-14 C5 0.020 +F0X plan-14 N16 0.020 +F0X plan-15 C3 0.020 +F0X plan-15 C4 0.020 +F0X plan-15 C5 0.020 +F0X plan-15 H31 0.020 +F0X plan-16 C07 0.020 +F0X plan-16 C8 0.020 +F0X plan-16 C9 0.020 +F0X plan-16 N16 0.020 +F0X plan-17 C51 0.020 +F0X plan-17 C52 0.020 +F0X plan-17 O53 0.020 +F0X plan-17 O54 0.020 +F0X plan-18 C56 0.020 +F0X plan-18 C57 0.020 +F0X plan-18 O58 0.020 +F0X plan-18 O59 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F0X ring-1 C19 NO +F0X ring-1 C2 NO +F0X ring-1 C18 NO +F0X ring-1 N17 NO +F0X ring-1 C3 NO +F0X ring-2 C26 YES +F0X ring-2 C31 YES +F0X ring-2 C30 YES +F0X ring-2 C28 YES +F0X ring-2 N27 YES +F0X ring-3 C13 YES +F0X ring-3 C12 YES +F0X ring-3 C11 YES +F0X ring-3 N14 YES +F0X ring-3 C10 YES +F0X ring-4 N16 NO +F0X ring-4 C5 NO +F0X ring-4 C8 NO +F0X ring-4 C07 NO +F0X ring-4 C06 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F0X acedrg 289 "dictionary generator" +F0X acedrg_database 12 "data source" +F0X rdkit 2019.09.1 "Chemoinformatics tool" +F0X servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F0X servalcat 0.4.62 'optimization tool' diff --git a/f/F3I.cif b/f/F3I.cif new file mode 100644 index 0000000000..7877166388 --- /dev/null +++ b/f/F3I.cif @@ -0,0 +1,181 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F3I F3I "(mi2-acetato-O, O')-hexaaquo-dirhodium (II)" NON-POLYMER 20 10 . + +data_comp_F3I + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F3I RH3 RH3 RH RH 4.00 29.027 -12.554 18.130 +F3I RH4 RH4 RH RH 4.00 29.528 -15.519 17.664 +F3I O9 O9 O O -1 28.262 -13.283 16.091 +F3I O12 O12 O OC -1 27.160 -13.455 19.186 +F3I O14 O14 O O -1 30.858 -11.638 17.098 +F3I O15 O15 O O -1 30.775 -14.287 18.784 +F3I O13 O13 O O -1 28.307 -16.790 16.558 +F3I O11 O11 O OC -1 28.135 -15.507 19.210 +F3I O10 O10 O O -1 29.780 -11.767 20.152 +F3I O16 O16 O O -1 30.916 -15.507 16.114 +F3I C1 C1 C CH1 0 26.973 -14.806 18.808 +F3I C2 C2 C CH3 0 25.746 -15.382 19.367 +F3I H10 H10 H H 0 27.397 -13.260 16.082 +F3I H1 H1 H H 0 30.608 -11.221 16.382 +F3I H3 H3 H H 0 30.542 -14.322 19.617 +F3I H2 H2 H H 0 27.719 -16.322 16.127 +F3I H9 H9 H H 0 29.105 -11.519 20.635 +F3I H4 H4 H H 0 30.568 -15.127 15.418 +F3I H5 H5 H H 0 26.909 -14.847 17.838 +F3I H6 H6 H H 0 24.981 -14.867 19.063 +F3I H7 H7 H H 0 25.791 -15.356 20.337 +F3I H8 H8 H H 0 25.658 -16.302 19.070 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F3I O9 O(H) +F3I O12 O(CCHO) +F3I O14 O(H) +F3I O15 O(H) +F3I O13 O(H) +F3I O11 O(CCHO) +F3I O10 O(H) +F3I O16 O(H) +F3I C1 C(CH3)(H)(O)2 +F3I C2 C(CHOO)(H)3 +F3I H10 H(O) +F3I H1 H(O) +F3I H3 H(O) +F3I H2 H(O) +F3I H9 H(O) +F3I H4 H(O) +F3I H5 H(CCOO) +F3I H6 H(CCHH) +F3I H7 H(CCHH) +F3I H8 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F3I O9 RH3 SING n 2.29 0.16 2.29 0.16 +F3I RH3 O12 SING n 2.29 0.16 2.29 0.16 +F3I RH3 O14 SING n 2.29 0.16 2.29 0.16 +F3I RH3 O10 SING n 2.29 0.16 2.29 0.16 +F3I O15 RH4 SING n 2.08 0.05 2.08 0.05 +F3I RH4 O13 SING n 2.08 0.05 2.08 0.05 +F3I RH4 O11 SING n 2.08 0.05 2.08 0.05 +F3I RH4 O16 SING n 2.08 0.05 2.08 0.05 +F3I O12 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F3I O11 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F3I C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +F3I O9 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O14 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O15 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O13 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O10 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I O16 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +F3I C1 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +F3I C2 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +F3I C2 H7 SINGLE n 1.092 0.0100 0.971 0.0142 +F3I C2 H8 SINGLE n 1.092 0.0100 0.971 0.0142 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F3I RH3 O9 H10 109.47 5.0 +F3I RH3 O12 C1 109.47 5.0 +F3I RH3 O14 H1 109.47 5.0 +F3I RH3 O10 H9 109.47 5.0 +F3I RH4 O15 H3 109.47 5.0 +F3I RH4 O13 H2 109.47 5.0 +F3I RH4 O11 C1 109.47 5.0 +F3I RH4 O16 H4 109.47 5.0 +F3I O12 C1 O11 107.236 3.00 +F3I O12 C1 C2 113.213 3.00 +F3I O12 C1 H5 109.287 3.00 +F3I O11 C1 C2 113.213 3.00 +F3I O11 C1 H5 109.287 3.00 +F3I C2 C1 H5 109.125 3.00 +F3I C1 C2 H6 109.125 3.00 +F3I C1 C2 H7 109.125 3.00 +F3I C1 C2 H8 109.125 3.00 +F3I H6 C2 H7 109.512 1.50 +F3I H6 C2 H8 109.512 1.50 +F3I H7 C2 H8 109.512 1.50 +F3I O9 RH3 O12 90.0 5.0 +F3I O9 RH3 O10 180.0 5.0 +F3I O9 RH3 O14 90.0 5.0 +F3I O12 RH3 O10 90.0 5.0 +F3I O12 RH3 O14 180.0 5.0 +F3I O10 RH3 O14 90.0 5.0 +F3I O13 RH4 O11 90.0 5.0 +F3I O13 RH4 O15 180.0 5.0 +F3I O13 RH4 O16 90.0 5.0 +F3I O11 RH4 O15 90.0 5.0 +F3I O11 RH4 O16 180.0 5.0 +F3I O15 RH4 O16 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F3I sp3_sp3_4 O12 C1 C2 H6 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F3I chir_1 C1 O12 O11 C2 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F3I acedrg 290 "dictionary generator" +F3I acedrg_database 12 "data source" +F3I rdkit 2019.09.1 "Chemoinformatics tool" +F3I servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F3I servalcat 0.4.62 'optimization tool' diff --git a/f/F3K.cif b/f/F3K.cif new file mode 100644 index 0000000000..3bfac4968b --- /dev/null +++ b/f/F3K.cif @@ -0,0 +1,737 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F3K F3K "Ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyridophenazine)" NON-POLYMER 72 51 . + +data_comp_F3K + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F3K RU1 RU1 RU RU 0.00 21.531 6.308 12.028 +F3K C22 C22 C CR66 0 25.499 5.807 13.144 +F3K C17 C17 C CR16 0 20.834 2.856 14.638 +F3K C18 C18 C CR16 0 19.536 3.079 15.008 +F3K C19 C19 C CR16 0 24.088 4.705 11.133 +F3K C20 C20 C CR16 0 25.434 4.392 11.339 +F3K C21 C21 C CR66 0 24.123 6.126 12.933 +F3K C24 C24 C CR16 0 25.606 7.288 15.052 +F3K C11 C11 C CR16 0 17.714 8.466 12.032 +F3K C10 C10 C CR16 0 16.979 7.675 12.874 +F3K C12 C12 C CR16 0 19.036 8.102 11.749 +F3K C13 C13 C CR66 0 18.915 6.243 13.079 +F3K C25 C25 C CR66 0 24.232 7.641 14.884 +F3K C26 C26 C CR16 0 22.377 8.821 15.539 +F3K C28 C28 C CR66 0 23.478 7.061 13.819 +F3K C29 C29 C CR16 0 20.416 4.048 10.151 +F3K C01 C01 C CR6 0 12.925 4.536 16.672 +F3K C02 C02 C CR16 0 13.541 3.393 17.212 +F3K C03 C03 C CR16 0 14.838 3.105 16.886 +F3K C04 C04 C CR16 0 13.578 5.384 15.825 +F3K C05 C05 C CR66 0 14.922 5.111 15.470 +F3K C06 C06 C CR66 0 15.565 3.955 16.007 +F3K C07 C07 C CR66 0 16.834 5.647 14.330 +F3K C08 C08 C CR66 0 17.476 4.491 14.867 +F3K C09 C09 C CR66 0 17.568 6.530 13.425 +F3K C14 C14 C CR66 0 19.572 5.062 13.628 +F3K C15 C15 C CR66 0 18.864 4.201 14.507 +F3K C16 C16 C CR16 0 21.451 3.762 13.765 +F3K C23 C23 C CR16 0 26.208 6.415 14.224 +F3K C27 C27 C CR16 0 21.639 8.253 14.497 +F3K C30 C30 C CR16 0 20.043 3.639 8.867 +F3K C31 C31 C CR66 0 20.767 5.639 8.008 +F3K C32 C32 C CR66 0 21.147 6.057 9.319 +F3K C33 C33 C CR16 0 20.972 6.516 6.899 +F3K C34 C34 C CR16 0 21.518 7.734 7.064 +F3K C35 C35 C CR66 0 21.916 8.199 8.355 +F3K C36 C36 C CR66 0 21.732 7.361 9.496 +F3K C37 C37 C CR16 0 22.817 9.820 9.705 +F3K C38 C38 C CR16 0 22.638 9.000 10.822 +F3K N01 N01 N NRD6 0 15.574 5.949 14.630 +F3K N02 N02 N NRD6 0 16.847 3.661 15.693 +F3K N03 N03 N NRD6 0 19.635 7.030 12.246 +F3K N04 N04 N NRD6 0 20.856 4.835 13.266 +F3K N05 N05 N NRD6 0 23.435 5.556 11.912 +F3K N06 N06 N NRD6 0 26.135 4.921 12.315 +F3K N07 N07 N NRD6 0 23.641 8.533 15.740 +F3K N08 N08 N NRD6 0 22.172 7.387 13.647 +F3K N09 N09 N NRD6 0 20.959 5.235 10.382 +F3K N10 N10 N NRD6 0 20.208 4.403 7.814 +F3K N11 N11 N NRD6 0 22.105 7.789 10.729 +F3K N12 N12 N NRD6 0 22.470 9.444 8.497 +F3K BR1 BR1 BR BR 0 11.123 4.905 17.145 +F3K H171 H171 H H 0 21.307 2.109 14.962 +F3K H181 H181 H H 0 19.105 2.481 15.594 +F3K H191 H191 H H 0 23.625 4.294 10.411 +F3K H201 H201 H H 0 25.859 3.775 10.753 +F3K H241 H241 H H 0 26.099 7.674 15.756 +F3K H111 H111 H H 0 17.340 9.240 11.650 +F3K H101 H101 H H 0 16.088 7.904 13.076 +F3K H121 H121 H H 0 19.533 8.653 11.169 +F3K H261 H261 H H 0 21.950 9.438 16.123 +F3K H291 H291 H H 0 20.275 3.456 10.882 +F3K H021 H021 H H 0 13.065 2.827 17.793 +F3K H031 H031 H H 0 15.257 2.338 17.246 +F3K H041 H041 H H 0 13.140 6.146 15.476 +F3K H161 H161 H H 0 22.344 3.600 13.516 +F3K H231 H231 H H 0 27.116 6.200 14.359 +F3K H271 H271 H H 0 20.725 8.495 14.394 +F3K H301 H301 H H 0 19.657 2.777 8.752 +F3K H331 H331 H H 0 20.718 6.235 6.035 +F3K H341 H341 H H 0 21.641 8.292 6.314 +F3K H371 H371 H H 0 23.203 10.681 9.823 +F3K H381 H381 H H 0 22.906 9.319 11.677 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F3K C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +F3K C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +F3K C18 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +F3K C19 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C21 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +F3K C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +F3K C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +F3K C10 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +F3K C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +F3K C13 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +F3K C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +F3K C26 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C28 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +F3K C29 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C01 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Br){1|C<3>,1|H<1>,1|N<2>} +F3K C02 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Br)(H){1|C<3>,1|H<1>,1|N<2>} +F3K C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|Br<1>,1|N<2>,2|C<3>} +F3K C04 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Br)(H){1|H<1>,1|N<2>,2|C<3>} +F3K C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>} +F3K C06 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +F3K C07 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +F3K C08 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +F3K C09 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +F3K C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +F3K C15 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +F3K C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +F3K C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +F3K C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C31 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +F3K C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +F3K C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +F3K C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +F3K C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +F3K C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +F3K C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +F3K N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +F3K N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +F3K N03 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +F3K N04 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +F3K N05 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +F3K N06 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +F3K N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +F3K N08 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +F3K N09 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +F3K N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +F3K N11 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +F3K N12 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +F3K BR1 Br(C[6a]C[6a]2) +F3K H171 H(C[6a]C[6a]2) +F3K H181 H(C[6a]C[6a,6a]C[6a]) +F3K H191 H(C[6a]C[6a]N[6a]) +F3K H201 H(C[6a]C[6a]N[6a]) +F3K H241 H(C[6a]C[6a,6a]C[6a]) +F3K H111 H(C[6a]C[6a]2) +F3K H101 H(C[6a]C[6a,6a]C[6a]) +F3K H121 H(C[6a]C[6a]N[6a]) +F3K H261 H(C[6a]C[6a]N[6a]) +F3K H291 H(C[6a]C[6a]N[6a]) +F3K H021 H(C[6a]C[6a]2) +F3K H031 H(C[6a]C[6a,6a]C[6a]) +F3K H041 H(C[6a]C[6a,6a]C[6a]) +F3K H161 H(C[6a]C[6a]N[6a]) +F3K H231 H(C[6a]C[6a,6a]C[6a]) +F3K H271 H(C[6a]C[6a]N[6a]) +F3K H301 H(C[6a]C[6a]N[6a]) +F3K H331 H(C[6a]C[6a,6a]C[6a]) +F3K H341 H(C[6a]C[6a,6a]C[6a]) +F3K H371 H(C[6a]C[6a]N[6a]) +F3K H381 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F3K N09 RU1 SING n 2.07 0.06 2.07 0.06 +F3K N11 RU1 SING n 2.07 0.06 2.07 0.06 +F3K N05 RU1 SING n 2.07 0.06 2.07 0.06 +F3K RU1 N03 SING n 2.07 0.06 2.07 0.06 +F3K RU1 N04 SING n 2.07 0.06 2.07 0.06 +F3K RU1 N08 SING n 2.07 0.06 2.07 0.06 +F3K C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +F3K C31 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +F3K C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +F3K C31 N10 DOUBLE y 1.370 0.0100 1.370 0.0100 +F3K C30 N10 SINGLE y 1.312 0.0100 1.312 0.0100 +F3K C31 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +F3K C35 N12 SINGLE y 1.370 0.0100 1.370 0.0100 +F3K C35 C36 DOUBLE y 1.433 0.0200 1.433 0.0200 +F3K C37 N12 DOUBLE y 1.312 0.0100 1.312 0.0100 +F3K C29 C30 DOUBLE y 1.397 0.0157 1.397 0.0157 +F3K C32 C36 SINGLE y 1.446 0.0200 1.446 0.0200 +F3K C32 N09 DOUBLE y 1.357 0.0106 1.357 0.0106 +F3K C36 N11 SINGLE y 1.357 0.0106 1.357 0.0106 +F3K C37 C38 SINGLE y 1.397 0.0157 1.397 0.0157 +F3K C29 N09 SINGLE y 1.326 0.0100 1.326 0.0100 +F3K C38 N11 DOUBLE y 1.326 0.0100 1.326 0.0100 +F3K C19 C20 DOUBLE y 1.397 0.0157 1.397 0.0157 +F3K C19 N05 SINGLE y 1.326 0.0100 1.326 0.0100 +F3K C20 N06 SINGLE y 1.312 0.0100 1.312 0.0100 +F3K C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +F3K C12 N03 SINGLE y 1.325 0.0104 1.325 0.0104 +F3K C21 N05 DOUBLE y 1.357 0.0106 1.357 0.0106 +F3K C11 C10 SINGLE y 1.369 0.0100 1.369 0.0100 +F3K C22 N06 DOUBLE y 1.370 0.0100 1.370 0.0100 +F3K C13 N03 DOUBLE y 1.352 0.0100 1.352 0.0100 +F3K C22 C21 SINGLE y 1.433 0.0200 1.433 0.0200 +F3K C21 C28 SINGLE y 1.446 0.0200 1.446 0.0200 +F3K C10 C09 DOUBLE y 1.398 0.0100 1.398 0.0100 +F3K C22 C23 SINGLE y 1.427 0.0100 1.427 0.0100 +F3K C13 C09 SINGLE y 1.416 0.0200 1.416 0.0200 +F3K C13 C14 SINGLE y 1.452 0.0200 1.452 0.0200 +F3K C16 N04 SINGLE y 1.325 0.0104 1.325 0.0104 +F3K C14 N04 DOUBLE y 1.352 0.0100 1.352 0.0100 +F3K C17 C16 DOUBLE y 1.402 0.0103 1.402 0.0103 +F3K C07 C09 SINGLE y 1.460 0.0100 1.460 0.0100 +F3K C28 N08 DOUBLE y 1.357 0.0106 1.357 0.0106 +F3K C27 N08 SINGLE y 1.326 0.0100 1.326 0.0100 +F3K C14 C15 SINGLE y 1.416 0.0200 1.416 0.0200 +F3K C25 C28 SINGLE y 1.433 0.0200 1.433 0.0200 +F3K C24 C23 DOUBLE y 1.343 0.0100 1.343 0.0100 +F3K C17 C18 SINGLE y 1.369 0.0100 1.369 0.0100 +F3K C07 N01 SINGLE y 1.329 0.0100 1.329 0.0100 +F3K C07 C08 DOUBLE y 1.425 0.0100 1.425 0.0100 +F3K C26 C27 DOUBLE y 1.397 0.0157 1.397 0.0157 +F3K C18 C15 DOUBLE y 1.398 0.0100 1.398 0.0100 +F3K C08 C15 SINGLE y 1.460 0.0100 1.460 0.0100 +F3K C05 N01 DOUBLE y 1.355 0.0100 1.355 0.0100 +F3K C24 C25 SINGLE y 1.427 0.0100 1.427 0.0100 +F3K C25 N07 DOUBLE y 1.370 0.0100 1.370 0.0100 +F3K C08 N02 SINGLE y 1.329 0.0100 1.329 0.0100 +F3K C26 N07 SINGLE y 1.312 0.0100 1.312 0.0100 +F3K C04 C05 SINGLE y 1.417 0.0100 1.417 0.0100 +F3K C05 C06 SINGLE y 1.430 0.0103 1.430 0.0103 +F3K C06 N02 DOUBLE y 1.353 0.0100 1.353 0.0100 +F3K C01 C04 DOUBLE y 1.365 0.0100 1.365 0.0100 +F3K C03 C06 SINGLE y 1.422 0.0100 1.422 0.0100 +F3K C01 C02 SINGLE y 1.406 0.0100 1.406 0.0100 +F3K C01 BR1 SINGLE n 1.899 0.0100 1.899 0.0100 +F3K C02 C03 DOUBLE y 1.368 0.0100 1.368 0.0100 +F3K C17 H171 SINGLE n 1.085 0.0150 0.941 0.0183 +F3K C18 H181 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C19 H191 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C20 H201 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C24 H241 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C11 H111 SINGLE n 1.085 0.0150 0.941 0.0183 +F3K C10 H101 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C12 H121 SINGLE n 1.085 0.0150 0.942 0.0200 +F3K C26 H261 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C29 H291 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C02 H021 SINGLE n 1.085 0.0150 0.940 0.0115 +F3K C03 H031 SINGLE n 1.085 0.0150 0.945 0.0102 +F3K C04 H041 SINGLE n 1.085 0.0150 0.946 0.0103 +F3K C16 H161 SINGLE n 1.085 0.0150 0.942 0.0200 +F3K C23 H231 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C27 H271 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C30 H301 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C33 H331 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C34 H341 SINGLE n 1.085 0.0150 0.943 0.0165 +F3K C37 H371 SINGLE n 1.085 0.0150 0.951 0.0200 +F3K C38 H381 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F3K N06 C22 C21 120.215 1.50 +F3K N06 C22 C23 120.160 1.50 +F3K C21 C22 C23 119.625 1.50 +F3K C16 C17 C18 118.678 1.50 +F3K C16 C17 H171 120.472 1.50 +F3K C18 C17 H171 120.850 1.50 +F3K C17 C18 C15 119.240 1.50 +F3K C17 C18 H181 120.391 1.50 +F3K C15 C18 H181 120.369 1.50 +F3K C20 C19 N05 122.153 1.50 +F3K C20 C19 H191 118.996 2.52 +F3K N05 C19 H191 118.851 3.00 +F3K C19 C20 N06 122.209 1.50 +F3K C19 C20 H201 119.032 2.52 +F3K N06 C20 H201 118.759 1.50 +F3K N05 C21 C22 120.215 1.50 +F3K N05 C21 C28 119.908 1.50 +F3K C22 C21 C28 119.877 1.50 +F3K C23 C24 C25 120.498 1.50 +F3K C23 C24 H241 119.806 1.50 +F3K C25 C24 H241 119.696 1.50 +F3K C12 C11 C10 118.678 1.50 +F3K C12 C11 H111 120.472 1.50 +F3K C10 C11 H111 120.850 1.50 +F3K C11 C10 C09 119.240 1.50 +F3K C11 C10 H101 120.391 1.50 +F3K C09 C10 H101 120.369 1.50 +F3K C11 C12 N03 124.071 1.50 +F3K C11 C12 H121 118.169 1.50 +F3K N03 C12 H121 117.760 1.50 +F3K N03 C13 C09 122.586 1.50 +F3K N03 C13 C14 117.460 1.50 +F3K C09 C13 C14 119.954 1.50 +F3K C28 C25 C24 119.625 1.50 +F3K C28 C25 N07 120.215 1.50 +F3K C24 C25 N07 120.160 1.50 +F3K C27 C26 N07 122.209 1.50 +F3K C27 C26 H261 119.032 2.52 +F3K N07 C26 H261 118.759 1.50 +F3K C21 C28 N08 119.908 1.50 +F3K C21 C28 C25 119.877 1.50 +F3K N08 C28 C25 120.215 1.50 +F3K C30 C29 N09 122.153 1.50 +F3K C30 C29 H291 118.996 2.52 +F3K N09 C29 H291 118.851 3.00 +F3K C04 C01 C02 122.280 1.50 +F3K C04 C01 BR1 119.188 1.50 +F3K C02 C01 BR1 118.532 1.50 +F3K C01 C02 C03 119.527 1.50 +F3K C01 C02 H021 120.403 1.50 +F3K C03 C02 H021 120.073 1.50 +F3K C06 C03 C02 120.204 1.50 +F3K C06 C03 H031 119.689 1.53 +F3K C02 C03 H031 120.107 2.25 +F3K C05 C04 C01 119.637 1.50 +F3K C05 C04 H041 119.963 1.50 +F3K C01 C04 H041 120.400 1.50 +F3K N01 C05 C04 119.246 1.50 +F3K N01 C05 C06 121.394 1.50 +F3K C04 C05 C06 119.361 1.50 +F3K C05 C06 N02 121.394 1.50 +F3K C05 C06 C03 118.988 1.50 +F3K N02 C06 C03 119.619 1.50 +F3K C09 C07 N01 118.567 1.50 +F3K C09 C07 C08 119.623 1.50 +F3K N01 C07 C08 121.811 1.50 +F3K C07 C08 C15 119.623 1.50 +F3K C07 C08 N02 121.811 1.50 +F3K C15 C08 N02 118.567 1.50 +F3K C10 C09 C13 118.239 1.50 +F3K C10 C09 C07 121.337 1.50 +F3K C13 C09 C07 120.424 1.50 +F3K C13 C14 N04 117.460 1.50 +F3K C13 C14 C15 119.954 1.50 +F3K N04 C14 C15 122.586 1.50 +F3K C14 C15 C18 118.239 1.50 +F3K C14 C15 C08 120.424 1.50 +F3K C18 C15 C08 121.337 1.50 +F3K N04 C16 C17 124.071 1.50 +F3K N04 C16 H161 117.760 1.50 +F3K C17 C16 H161 118.169 1.50 +F3K C22 C23 C24 120.498 1.50 +F3K C22 C23 H231 119.696 1.50 +F3K C24 C23 H231 119.806 1.50 +F3K N08 C27 C26 122.153 1.50 +F3K N08 C27 H271 118.851 3.00 +F3K C26 C27 H271 118.996 2.52 +F3K N10 C30 C29 122.209 1.50 +F3K N10 C30 H301 118.759 1.50 +F3K C29 C30 H301 119.032 2.52 +F3K C33 C31 N10 120.160 1.50 +F3K C33 C31 C32 119.625 1.50 +F3K N10 C31 C32 120.215 1.50 +F3K C31 C32 C36 119.877 1.50 +F3K C31 C32 N09 120.215 1.50 +F3K C36 C32 N09 119.908 1.50 +F3K C34 C33 C31 120.498 1.50 +F3K C34 C33 H331 119.806 1.50 +F3K C31 C33 H331 119.696 1.50 +F3K C33 C34 C35 120.498 1.50 +F3K C33 C34 H341 119.806 1.50 +F3K C35 C34 H341 119.696 1.50 +F3K C34 C35 N12 120.160 1.50 +F3K C34 C35 C36 119.625 1.50 +F3K N12 C35 C36 120.215 1.50 +F3K C35 C36 C32 119.877 1.50 +F3K C35 C36 N11 120.215 1.50 +F3K C32 C36 N11 119.908 1.50 +F3K N12 C37 C38 122.209 1.50 +F3K N12 C37 H371 118.759 1.50 +F3K C38 C37 H371 119.032 2.52 +F3K C37 C38 N11 122.153 1.50 +F3K C37 C38 H381 118.996 2.52 +F3K N11 C38 H381 118.851 3.00 +F3K C07 N01 C05 116.796 1.50 +F3K C08 N02 C06 116.796 1.50 +F3K C12 N03 C13 117.185 1.50 +F3K C16 N04 C14 117.185 1.50 +F3K C19 N05 C21 117.711 1.50 +F3K C20 N06 C22 117.496 1.50 +F3K C25 N07 C26 117.496 1.50 +F3K C28 N08 C27 117.711 1.50 +F3K C32 N09 C29 117.711 1.50 +F3K C31 N10 C30 117.496 1.50 +F3K C36 N11 C38 117.711 1.50 +F3K C35 N12 C37 117.496 1.50 +F3K N08 RU1 N05 90.0 5.0 +F3K N08 RU1 N03 90.0 5.0 +F3K N08 RU1 N04 90.0 5.0 +F3K N08 RU1 N09 180.0 5.0 +F3K N08 RU1 N11 90.0 5.0 +F3K N05 RU1 N03 180.0 5.0 +F3K N05 RU1 N04 90.0 5.0 +F3K N05 RU1 N09 90.0 5.0 +F3K N05 RU1 N11 90.0 5.0 +F3K N03 RU1 N04 90.0 5.0 +F3K N03 RU1 N09 90.0 5.0 +F3K N03 RU1 N11 90.0 5.0 +F3K N04 RU1 N09 90.0 5.0 +F3K N04 RU1 N11 180.0 5.0 +F3K N09 RU1 N11 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F3K const_167 C21 C22 C23 C24 0.000 0.0 1 +F3K const_170 N06 C22 C23 H231 0.000 0.0 1 +F3K const_73 C21 C22 N06 C20 0.000 0.0 1 +F3K const_85 N05 C21 C22 N06 0.000 0.0 1 +F3K const_88 C28 C21 C22 C23 0.000 0.0 1 +F3K const_33 C10 C09 C13 N03 0.000 0.0 1 +F3K const_36 C07 C09 C13 C14 0.000 0.0 1 +F3K const_171 C09 C13 C14 C15 0.000 0.0 1 +F3K const_174 N03 C13 C14 N04 0.000 0.0 1 +F3K const_55 C09 C13 N03 C12 0.000 0.0 1 +F3K const_93 C24 C25 C28 C21 0.000 0.0 1 +F3K const_96 N07 C25 C28 N08 0.000 0.0 1 +F3K const_179 C28 C25 N07 C26 0.000 0.0 1 +F3K const_109 N07 C26 C27 N08 0.000 0.0 1 +F3K const_112 H261 C26 C27 H271 0.000 0.0 1 +F3K const_113 C27 C26 N07 C25 0.000 0.0 1 +F3K const_105 C25 C28 N08 C27 0.000 0.0 1 +F3K const_115 N09 C29 C30 N10 0.000 0.0 1 +F3K const_118 H291 C29 C30 H301 0.000 0.0 1 +F3K const_161 C30 C29 N09 C32 0.000 0.0 1 +F3K const_181 C04 C01 C02 C03 0.000 0.0 1 +F3K const_184 BR1 C01 C02 H021 0.000 0.0 1 +F3K const_sp2_sp2_1 C02 C01 C04 C05 0.000 0.0 1 +F3K const_sp2_sp2_4 BR1 C01 C04 H041 0.000 0.0 1 +F3K const_17 C01 C02 C03 C06 0.000 0.0 1 +F3K const_20 H021 C02 C03 H031 0.000 0.0 1 +F3K const_13 C02 C03 C06 C05 0.000 0.0 1 +F3K const_16 H031 C03 C06 N02 0.000 0.0 1 +F3K const_sp2_sp2_5 C01 C04 C05 C06 0.000 0.0 1 +F3K const_sp2_sp2_8 H041 C04 C05 N01 0.000 0.0 1 +F3K const_sp2_sp2_9 N01 C05 C06 N02 0.000 0.0 1 +F3K const_12 C04 C05 C06 C03 0.000 0.0 1 +F3K const_21 C06 C05 N01 C07 0.000 0.0 1 +F3K const_175 C16 C17 C18 C15 0.000 0.0 1 +F3K const_178 H171 C17 C18 H181 0.000 0.0 1 +F3K const_61 N04 C16 C17 C18 0.000 0.0 1 +F3K const_64 H161 C16 C17 H171 0.000 0.0 1 +F3K const_31 C05 C06 N02 C08 0.000 0.0 1 +F3K const_25 C09 C07 C08 C15 0.000 0.0 1 +F3K const_28 N01 C07 C08 N02 0.000 0.0 1 +F3K const_37 C08 C07 C09 C13 0.000 0.0 1 +F3K const_40 N01 C07 C09 C10 0.000 0.0 1 +F3K const_23 C08 C07 N01 C05 0.000 0.0 1 +F3K const_41 C07 C08 C15 C14 0.000 0.0 1 +F3K const_44 N02 C08 C15 C18 0.000 0.0 1 +F3K const_29 C07 C08 N02 C06 0.000 0.0 1 +F3K const_45 C13 C14 C15 C08 0.000 0.0 1 +F3K const_48 N04 C14 C15 C18 0.000 0.0 1 +F3K const_67 C15 C14 N04 C16 0.000 0.0 1 +F3K const_65 C17 C16 N04 C14 0.000 0.0 1 +F3K const_107 C26 C27 N08 C28 0.000 0.0 1 +F3K const_119 C29 C30 N10 C31 0.000 0.0 1 +F3K const_69 C14 C15 C18 C17 0.000 0.0 1 +F3K const_72 C08 C15 C18 H181 0.000 0.0 1 +F3K const_123 C33 C31 C32 C36 0.000 0.0 1 +F3K const_126 N10 C31 C32 N09 0.000 0.0 1 +F3K const_129 C32 C31 C33 C34 0.000 0.0 1 +F3K const_132 N10 C31 C33 H331 0.000 0.0 1 +F3K const_121 C32 C31 N10 C30 0.000 0.0 1 +F3K const_145 C31 C32 C36 C35 0.000 0.0 1 +F3K const_148 N09 C32 C36 N11 0.000 0.0 1 +F3K const_127 C31 C32 N09 C29 0.000 0.0 1 +F3K const_133 C31 C33 C34 C35 0.000 0.0 1 +F3K const_136 H331 C33 C34 H341 0.000 0.0 1 +F3K const_137 C33 C34 C35 C36 0.000 0.0 1 +F3K const_140 H341 C34 C35 N12 0.000 0.0 1 +F3K const_141 C34 C35 C36 C32 0.000 0.0 1 +F3K const_144 N12 C35 C36 N11 0.000 0.0 1 +F3K const_149 C36 C35 N12 C37 0.000 0.0 1 +F3K const_159 C35 C36 N11 C38 0.000 0.0 1 +F3K const_153 N12 C37 C38 N11 0.000 0.0 1 +F3K const_156 H371 C37 C38 H381 0.000 0.0 1 +F3K const_151 C38 C37 N12 C35 0.000 0.0 1 +F3K const_157 C37 C38 N11 C36 0.000 0.0 1 +F3K const_77 N05 C19 C20 N06 0.000 0.0 1 +F3K const_80 H191 C19 C20 H201 0.000 0.0 1 +F3K const_81 C20 C19 N05 C21 0.000 0.0 1 +F3K const_75 C19 C20 N06 C22 0.000 0.0 1 +F3K const_89 C22 C21 C28 C25 0.000 0.0 1 +F3K const_92 N05 C21 C28 N08 0.000 0.0 1 +F3K const_83 C22 C21 N05 C19 0.000 0.0 1 +F3K const_97 C23 C24 C25 C28 0.000 0.0 1 +F3K const_100 H241 C24 C25 N07 0.000 0.0 1 +F3K const_101 C22 C23 C24 C25 0.000 0.0 1 +F3K const_104 H231 C23 C24 H241 0.000 0.0 1 +F3K const_163 C09 C10 C11 C12 0.000 0.0 1 +F3K const_166 H101 C10 C11 H111 0.000 0.0 1 +F3K const_49 C10 C11 C12 N03 0.000 0.0 1 +F3K const_52 H111 C11 C12 H121 0.000 0.0 1 +F3K const_57 C13 C09 C10 C11 0.000 0.0 1 +F3K const_60 C07 C09 C10 H101 0.000 0.0 1 +F3K const_53 C11 C12 N03 C13 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +F3K plan-1 C21 0.020 +F3K plan-1 C22 0.020 +F3K plan-1 C23 0.020 +F3K plan-1 C24 0.020 +F3K plan-1 C25 0.020 +F3K plan-1 C28 0.020 +F3K plan-1 H231 0.020 +F3K plan-1 H241 0.020 +F3K plan-1 N05 0.020 +F3K plan-1 N06 0.020 +F3K plan-1 N07 0.020 +F3K plan-1 N08 0.020 +F3K plan-2 C19 0.020 +F3K plan-2 C20 0.020 +F3K plan-2 C21 0.020 +F3K plan-2 C22 0.020 +F3K plan-2 C23 0.020 +F3K plan-2 C28 0.020 +F3K plan-2 H191 0.020 +F3K plan-2 H201 0.020 +F3K plan-2 N05 0.020 +F3K plan-2 N06 0.020 +F3K plan-3 C07 0.020 +F3K plan-3 C08 0.020 +F3K plan-3 C09 0.020 +F3K plan-3 C10 0.020 +F3K plan-3 C13 0.020 +F3K plan-3 C14 0.020 +F3K plan-3 C15 0.020 +F3K plan-3 C18 0.020 +F3K plan-3 N01 0.020 +F3K plan-3 N02 0.020 +F3K plan-3 N03 0.020 +F3K plan-3 N04 0.020 +F3K plan-4 C07 0.020 +F3K plan-4 C09 0.020 +F3K plan-4 C10 0.020 +F3K plan-4 C11 0.020 +F3K plan-4 C12 0.020 +F3K plan-4 C13 0.020 +F3K plan-4 C14 0.020 +F3K plan-4 H101 0.020 +F3K plan-4 H111 0.020 +F3K plan-4 H121 0.020 +F3K plan-4 N03 0.020 +F3K plan-5 C21 0.020 +F3K plan-5 C24 0.020 +F3K plan-5 C25 0.020 +F3K plan-5 C26 0.020 +F3K plan-5 C27 0.020 +F3K plan-5 C28 0.020 +F3K plan-5 H261 0.020 +F3K plan-5 H271 0.020 +F3K plan-5 N07 0.020 +F3K plan-5 N08 0.020 +F3K plan-6 C29 0.020 +F3K plan-6 C30 0.020 +F3K plan-6 C31 0.020 +F3K plan-6 C32 0.020 +F3K plan-6 C33 0.020 +F3K plan-6 C36 0.020 +F3K plan-6 H291 0.020 +F3K plan-6 H301 0.020 +F3K plan-6 N09 0.020 +F3K plan-6 N10 0.020 +F3K plan-7 BR1 0.020 +F3K plan-7 C01 0.020 +F3K plan-7 C02 0.020 +F3K plan-7 C03 0.020 +F3K plan-7 C04 0.020 +F3K plan-7 C05 0.020 +F3K plan-7 C06 0.020 +F3K plan-7 H021 0.020 +F3K plan-7 H031 0.020 +F3K plan-7 H041 0.020 +F3K plan-7 N01 0.020 +F3K plan-7 N02 0.020 +F3K plan-8 C03 0.020 +F3K plan-8 C04 0.020 +F3K plan-8 C05 0.020 +F3K plan-8 C06 0.020 +F3K plan-8 C07 0.020 +F3K plan-8 C08 0.020 +F3K plan-8 C09 0.020 +F3K plan-8 C15 0.020 +F3K plan-8 N01 0.020 +F3K plan-8 N02 0.020 +F3K plan-9 C08 0.020 +F3K plan-9 C13 0.020 +F3K plan-9 C14 0.020 +F3K plan-9 C15 0.020 +F3K plan-9 C16 0.020 +F3K plan-9 C17 0.020 +F3K plan-9 C18 0.020 +F3K plan-9 H161 0.020 +F3K plan-9 H171 0.020 +F3K plan-9 H181 0.020 +F3K plan-9 N04 0.020 +F3K plan-10 C31 0.020 +F3K plan-10 C32 0.020 +F3K plan-10 C33 0.020 +F3K plan-10 C34 0.020 +F3K plan-10 C35 0.020 +F3K plan-10 C36 0.020 +F3K plan-10 H331 0.020 +F3K plan-10 H341 0.020 +F3K plan-10 N09 0.020 +F3K plan-10 N10 0.020 +F3K plan-10 N11 0.020 +F3K plan-10 N12 0.020 +F3K plan-11 C32 0.020 +F3K plan-11 C34 0.020 +F3K plan-11 C35 0.020 +F3K plan-11 C36 0.020 +F3K plan-11 C37 0.020 +F3K plan-11 C38 0.020 +F3K plan-11 H371 0.020 +F3K plan-11 H381 0.020 +F3K plan-11 N11 0.020 +F3K plan-11 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F3K ring-1 C22 YES +F3K ring-1 C21 YES +F3K ring-1 C24 YES +F3K ring-1 C25 YES +F3K ring-1 C28 YES +F3K ring-1 C23 YES +F3K ring-2 C22 YES +F3K ring-2 C19 YES +F3K ring-2 C20 YES +F3K ring-2 C21 YES +F3K ring-2 N05 YES +F3K ring-2 N06 YES +F3K ring-3 C13 YES +F3K ring-3 C07 YES +F3K ring-3 C08 YES +F3K ring-3 C09 YES +F3K ring-3 C14 YES +F3K ring-3 C15 YES +F3K ring-4 C11 YES +F3K ring-4 C10 YES +F3K ring-4 C12 YES +F3K ring-4 C13 YES +F3K ring-4 C09 YES +F3K ring-4 N03 YES +F3K ring-5 C25 YES +F3K ring-5 C26 YES +F3K ring-5 C28 YES +F3K ring-5 C27 YES +F3K ring-5 N07 YES +F3K ring-5 N08 YES +F3K ring-6 C29 YES +F3K ring-6 C30 YES +F3K ring-6 C31 YES +F3K ring-6 C32 YES +F3K ring-6 N09 YES +F3K ring-6 N10 YES +F3K ring-7 C01 YES +F3K ring-7 C02 YES +F3K ring-7 C03 YES +F3K ring-7 C04 YES +F3K ring-7 C05 YES +F3K ring-7 C06 YES +F3K ring-8 C05 YES +F3K ring-8 C06 YES +F3K ring-8 C07 YES +F3K ring-8 C08 YES +F3K ring-8 N01 YES +F3K ring-8 N02 YES +F3K ring-9 C17 YES +F3K ring-9 C18 YES +F3K ring-9 C14 YES +F3K ring-9 C15 YES +F3K ring-9 C16 YES +F3K ring-9 N04 YES +F3K ring-10 C31 YES +F3K ring-10 C32 YES +F3K ring-10 C33 YES +F3K ring-10 C34 YES +F3K ring-10 C35 YES +F3K ring-10 C36 YES +F3K ring-11 C35 YES +F3K ring-11 C36 YES +F3K ring-11 C37 YES +F3K ring-11 C38 YES +F3K ring-11 N11 YES +F3K ring-11 N12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F3K acedrg 290 "dictionary generator" +F3K acedrg_database 12 "data source" +F3K rdkit 2019.09.1 "Chemoinformatics tool" +F3K servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F3K servalcat 0.4.62 'optimization tool' diff --git a/f/F3S.cif b/f/F3S.cif index 8713002ff1..f1d81c97a9 100644 --- a/f/F3S.cif +++ b/f/F3S.cif @@ -7,44 +7,233 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F3S F3S 'FE3-S4 CLUSTER ' NON-POLYMER 7 7 . +F3S F3S f3s NON-POLYMER 1 1 '.' data_comp_F3S +_chem_comp.id F3S +_chem_comp.name "FE3-S4 CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe3 S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces FS3 +_chem_comp.formula_weight 295.795 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code F3S +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1FXD +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -F3S S3 S ST 0.000 -1.136 -0.000 0.456 -F3S FE1 FE FE 0.000 -2.422 -1.763 0.452 -F3S FE4 FE FE 0.000 -2.721 1.300 -0.292 -F3S S2 S S2 0.000 -3.482 -0.616 -1.140 -F3S S4 S S2 0.000 -2.363 2.349 1.644 -F3S FE3 FE FE 0.000 -1.583 0.463 2.541 -F3S S1 S S2 0.000 -1.966 -1.732 2.635 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +F3S FE1 FE1 FE FE 0 0 N N N N N N 9.970 0.183 2.543 FE1 F3S 1 +F3S FE3 FE3 FE FE 0 0 N N N N N N 8.234 0.467 4.591 FE3 F3S 2 +F3S FE4 FE4 FE FE 0 0 N N N N N N 7.501 -1.030 2.358 FE4 F3S 3 +F3S S1 S1 S S 0 1 N N N N N N 9.574 2.048 3.697 S1 F3S 4 +F3S S2 S2 S S 0 1 N N N N N N 8.567 0.118 0.689 S2 F3S 5 +F3S S3 S3 S S 0 1 N N N N N N 9.167 -1.539 3.882 S3 F3S 6 +F3S S4 S4 S S 0 1 N N N N N N 6.287 0.494 3.416 S4 F3S 7 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F3S FE1 S1 single 2.260 0.030 2.260 0.030 -F3S FE1 S2 single 2.260 0.030 2.260 0.030 -F3S FE1 S3 single 2.260 0.030 2.260 0.030 -F3S S1 FE3 single 2.260 0.030 2.260 0.030 -F3S FE3 S3 single 2.260 0.030 2.260 0.030 -F3S FE3 S4 single 2.260 0.030 2.260 0.030 -F3S S2 FE4 single 2.260 0.030 2.260 0.030 -F3S FE4 S3 single 2.260 0.030 2.260 0.030 -F3S S4 FE4 single 2.260 0.030 2.260 0.030 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +F3S FE1 S1 SING N N 1 2.27 0.04 2.27 0.04 +F3S FE1 S2 SING N N 2 2.28 0.04 2.28 0.04 +F3S FE1 S3 SING N N 3 2.27 0.04 2.27 0.04 +F3S FE3 S1 SING N N 4 2.28 0.04 2.28 0.04 +F3S FE3 S3 SING N N 5 2.27 0.04 2.27 0.04 +F3S FE3 S4 SING N N 6 2.28 0.04 2.28 0.04 +F3S FE4 S2 SING N N 7 2.28 0.04 2.28 0.04 +F3S FE4 S3 SING N N 8 2.28 0.04 2.28 0.04 +F3S FE4 S4 SING N N 9 2.28 0.04 2.28 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +F3S InChI InChI 1.06 InChI=1S/3Fe.4S +F3S InChIKey InChI 1.06 FCXHZBQOKRZXKS-UHFFFAOYSA-N +F3S SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]2S[Fe]1S2 +F3S SMILES CACTVS 3.385 S1[Fe]S[Fe]2S[Fe]1S2 +F3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S]2[Fe]1S3 +F3S SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S]2[Fe]1S3 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +F3S 'Create component' 1999-07-08 RCSB +F3S 'Other modification' 2018-05-30 RCSB +F3S 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +F3S FE1 Fe 1.286 0.427 1 +F3S FE3 Fe -1.714 0.431 2 +F3S FE4 Fe -0.216 -1.071 3 +F3S S1 S 1.289 1.927 4 +F3S S2 S 1.284 -1.073 5 +F3S S3 S -0.214 0.429 6 +F3S S4 S -1.716 -1.069 7 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +F3S FE1 S1 SINGLE NONE 1 +F3S FE1 S2 SINGLE NONE 2 +F3S FE1 S3 SINGLE NONE 3 +F3S FE3 S1 SINGLE NONE 4 +F3S FE3 S3 SINGLE NONE 5 +F3S FE3 S4 SINGLE NONE 6 +F3S FE4 S2 SINGLE NONE 7 +F3S FE4 S3 SINGLE NONE 8 +F3S FE4 S4 SINGLE NONE 9 + +_pdbe_chem_comp_substructure.comp_id F3S +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2S[Fe]3S[Fe]1[S]23' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/3Fe.4S +_pdbe_chem_comp_substructure.substructure_inchikeys FCXHZBQOKRZXKS-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +F3S FE1 S1 1 +F3S FE3 S1 1 +F3S FE4 S1 1 +F3S S1 S1 1 +F3S S2 S1 1 +F3S S3 S1 1 +F3S S4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id F3S +_pdbe_chem_comp_rdkit_properties.exactmw 295.693 +_pdbe_chem_comp_rdkit_properties.amw 295.803 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 62.298 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.585 +_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 +_pdbe_chem_comp_rdkit_properties.chi0v 9.272 +_pdbe_chem_comp_rdkit_properties.chi1v 16.068 +_pdbe_chem_comp_rdkit_properties.chi2v 76.500 +_pdbe_chem_comp_rdkit_properties.chi3v 76.500 +_pdbe_chem_comp_rdkit_properties.chi4v 121.651 +_pdbe_chem_comp_rdkit_properties.chi0n 2.694 +_pdbe_chem_comp_rdkit_properties.chi1n 1.299 +_pdbe_chem_comp_rdkit_properties.chi2n 0.500 +_pdbe_chem_comp_rdkit_properties.chi3n 0.500 +_pdbe_chem_comp_rdkit_properties.chi4n 0.282 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.958 +_pdbe_chem_comp_rdkit_properties.kappa1 5.589 +_pdbe_chem_comp_rdkit_properties.kappa2 1.759 +_pdbe_chem_comp_rdkit_properties.kappa3 0.597 +_pdbe_chem_comp_rdkit_properties.Phi 1.405 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +F3S UniChem PDBe F3S +F3S UniChem ChEBI 47402 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +F3S FE1 0.227 -1.730 -0.535 ETKDGv3 1 +F3S FE3 1.151 0.753 -0.899 ETKDGv3 2 +F3S FE4 -1.542 0.286 -0.846 ETKDGv3 3 +F3S S1 1.911 -0.346 1.038 ETKDGv3 4 +F3S S2 -1.389 -1.003 1.277 ETKDGv3 5 +F3S S3 0.013 -0.057 -0.838 ETKDGv3 6 +F3S S4 -0.371 2.097 0.803 ETKDGv3 7 loop_ _chem_comp_angle.comp_id @@ -53,35 +242,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F3S FE1 S3 FE4 75.00 6.000 -F3S FE1 S3 FE3 75.00 6.000 -F3S FE4 S3 FE3 75.00 6.000 -F3S FE3 S1 FE1 75.000 6.000 -F3S FE4 S2 FE1 75.00 6.000 -F3S FE4 S4 FE3 75.00 6.000 -F3S S3 FE1 S1 112.000 6.000 -F3S S3 FE1 S2 112.000 6.000 -F3S S1 FE1 S2 112.000 6.000 -F3S S3 FE4 S2 112.003 6.000 -F3S S3 FE4 S4 112.004 6.000 -F3S S2 FE4 S4 112.005 6.000 -F3S S4 FE3 S1 112.005 6.000 -F3S S4 FE3 S3 112.005 6.000 -F3S S1 FE3 S3 112.003 6.000 +F3S S3 FE1 S2 109.495 7.609 +F3S S3 FE1 S1 109.495 7.609 +F3S S2 FE1 S1 109.495 7.609 +F3S S3 FE3 S1 109.495 7.609 +F3S S3 FE3 S4 109.495 7.609 +F3S S1 FE3 S4 109.495 7.609 +F3S S3 FE4 S2 109.495 7.609 +F3S S3 FE4 S4 109.495 7.609 +F3S S2 FE4 S4 109.495 7.609 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -F3S chir_02 FE1 S3 . S1 cross5 . . S2 . . -F3S chir_03 FE3 S3 . S4 cross5 . . S1 . . -F3S chir_04 FE4 S3 . S2 cross5 . . S4 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F3S servalcat 0.4.62 'optimization tool' diff --git a/f/F43.cif b/f/F43.cif index 925cf4bfc3..33f7f696af 100644 --- a/f/F43.cif +++ b/f/F43.cif @@ -7,124 +7,128 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F43 F43 'FACTOR 430 ' NON-POLYMER 106 62 . +F43 F43 "FACTOR 430" NON-POLYMER 107 61 . data_comp_F43 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F43 OCD O OC -0.500 6.664 -2.310 -3.847 -F43 CAD C C 0.000 5.537 -2.193 -3.318 -F43 OBD O OC -0.500 4.606 -1.642 -3.947 -F43 C9D C CH2 0.000 5.301 -2.713 -1.924 -F43 H9D1 H H 0.000 5.975 -2.208 -1.229 -F43 H9D2 H H 0.000 5.494 -3.788 -1.900 -F43 C3D C CR5 0.000 3.869 -2.447 -1.523 -F43 C4D C CR5 0.000 3.434 -1.345 -0.891 -F43 CHA C CH2 0.000 3.904 -0.179 -0.068 -F43 HHA2 H H 0.000 4.477 0.360 -0.825 -F43 HHA1 H H 0.000 4.590 -0.696 0.607 -F43 ND N NR5 0.000 2.103 -1.482 -1.127 -F43 NI NI NI 0.000 0.734 0.052 -0.893 -F43 C2D C CR5 0.000 2.799 -3.343 -1.753 -F43 C1D C CR5 0.000 1.685 -2.710 -1.331 -F43 C5D C CH2 0.000 2.679 -4.754 -2.241 -F43 H5D1 H H 0.000 3.147 -5.422 -1.515 -F43 H5D2 H H 0.000 3.193 -4.844 -3.201 -F43 C6D C CH2 0.000 1.209 -5.133 -2.411 -F43 H6D1 H H 0.000 1.184 -6.225 -2.395 -F43 H6D2 H H 0.000 0.929 -4.779 -3.405 -F43 C7D C C 0.000 0.241 -4.592 -1.392 -F43 O8D O O 0.000 -0.608 -5.328 -0.931 -F43 CHD C C 0.000 0.307 -3.221 -1.006 -F43 C4C C C 0.000 -0.727 -2.544 -0.364 -F43 NC N N 0.000 -0.892 -1.177 -0.371 -F43 C3C C CH1 0.000 -1.996 -2.962 0.331 -F43 H3C H H 0.000 -2.649 -3.518 -0.356 -F43 C8C C CH2 0.000 -1.678 -3.802 1.571 -F43 H8C1 H H 0.000 -1.079 -3.211 2.267 -F43 H8C2 H H 0.000 -1.118 -4.691 1.274 -F43 C9C C CH2 0.000 -2.983 -4.223 2.250 -F43 H9C1 H H 0.000 -3.625 -4.726 1.524 -F43 H9C2 H H 0.000 -3.495 -3.338 2.634 -F43 CAC C C 0.000 -2.677 -5.162 3.388 -F43 OCC O OC -0.500 -3.607 -5.630 4.081 -F43 OBC O OC -0.500 -1.492 -5.475 3.639 -F43 C2C C CH1 0.000 -2.673 -1.616 0.771 -F43 H2C H H 0.000 -2.394 -1.364 1.804 -F43 C5C C CH2 0.000 -4.192 -1.724 0.637 -F43 H5C1 H H 0.000 -4.553 -2.551 1.252 -F43 H5C2 H H 0.000 -4.452 -1.908 -0.407 -F43 C6C C C 0.000 -4.830 -0.438 1.096 -F43 O8C O OC -0.500 -4.114 0.504 1.503 -F43 O7C O OC -0.500 -6.075 -0.313 1.069 -F43 C1C C C 0.000 -2.139 -0.606 -0.172 -F43 CHC C C1 0.000 -2.196 0.519 -0.837 -F43 HHC H H 0.000 -2.880 1.211 -0.375 -F43 C4B C CH1 0.000 -1.577 1.108 -2.056 -F43 H4B H H 0.000 -1.790 0.438 -2.900 -F43 C3B C CH1 0.000 -2.206 2.490 -2.374 -F43 H3B H H 0.000 -1.915 2.809 -3.385 -F43 CAB C CH2 0.000 -3.724 2.525 -2.238 -F43 HAB1 H H 0.000 -4.068 3.561 -2.270 -F43 HAB2 H H 0.000 -4.014 2.076 -1.286 -F43 CBB C CH2 0.000 -4.358 1.739 -3.388 -F43 HBB1 H H 0.000 -4.013 0.703 -3.354 -F43 HBB2 H H 0.000 -4.066 2.188 -4.340 -F43 CCB C C 0.000 -5.858 1.775 -3.253 -F43 OEB O OC -0.500 -6.386 2.388 -2.299 -F43 ODB O OC -0.500 -6.575 1.190 -4.094 -F43 NB N NT 0.000 -0.097 1.482 -2.116 -F43 C1B C CT 0.000 -0.036 2.766 -1.296 -F43 N5B N NH1 0.000 0.733 3.610 -2.267 -F43 HN5 H H 0.000 1.661 3.379 -2.593 -F43 C6B C C 0.000 0.070 4.692 -2.655 -F43 O7B O O 0.000 0.488 5.512 -3.447 -F43 C8B C CH2 0.000 -1.266 4.764 -1.977 -F43 H8B1 H H 0.000 -2.065 4.952 -2.697 -F43 H8B2 H H 0.000 -1.279 5.542 -1.210 -F43 C2B C CT 0.000 -1.481 3.372 -1.311 -F43 C9B C CH3 0.000 -2.220 3.476 0.026 -F43 H9B3 H H 0.000 -2.211 2.534 0.511 -F43 H9B2 H H 0.000 -1.741 4.193 0.641 -F43 H9B1 H H 0.000 -3.222 3.773 -0.145 -F43 CHB C CH2 0.000 0.578 3.026 0.030 -F43 HHB1 H H 0.000 -0.339 3.469 0.424 -F43 HHB2 H H 0.000 1.221 3.815 -0.366 -F43 C4A C CH1 0.000 1.270 2.325 1.089 -F43 H4A H H 0.000 0.382 1.807 1.477 -F43 NA N N 0.000 1.864 1.163 0.488 -F43 C3A C CH1 0.000 2.009 2.341 2.378 -F43 H3A H H 0.000 2.237 3.371 2.687 -F43 CAA C CH2 0.000 1.229 1.604 3.469 -F43 HAA1 H H 0.000 1.872 1.456 4.339 -F43 HAA2 H H 0.000 0.903 0.633 3.090 -F43 CBA C CH2 0.000 0.007 2.434 3.870 -F43 HBA1 H H 0.000 -0.674 2.512 3.020 -F43 HBA2 H H 0.000 0.329 3.433 4.171 -F43 CCA C C 0.000 -0.698 1.764 5.021 -F43 OEA O OC -0.500 -0.253 0.693 5.491 -F43 ODA O OC -0.500 -1.729 2.279 5.507 -F43 C2A C CT 0.000 3.331 1.556 2.008 -F43 C1A C C 0.000 3.066 0.792 0.714 -F43 C9A C CH3 0.000 3.662 0.569 3.134 -F43 H9A3 H H 0.000 2.896 -0.161 3.203 -F43 H9A2 H H 0.000 4.585 0.091 2.927 -F43 H9A1 H H 0.000 3.734 1.091 4.054 -F43 C5A C CH2 0.000 4.494 2.532 1.826 -F43 H5A1 H H 0.000 4.284 3.195 0.984 -F43 H5A2 H H 0.000 5.410 1.972 1.627 -F43 C6A C C 0.000 4.665 3.349 3.081 -F43 O7A O O 0.000 3.946 3.150 4.037 -F43 N8A N NH2 0.000 5.617 4.302 3.140 -F43 HN82 H H 0.000 5.736 4.854 3.981 -F43 HN81 H H 0.000 6.220 4.473 2.344 +F43 NI NI NI NI 1.00 30.758 31.465 -6.331 +F43 NA NA N NRD5 0 32.170 32.442 -7.692 +F43 CHA CHA C CH2 0 31.912 30.525 -9.132 +F43 C1A C1A C CR5 0 32.448 31.901 -8.818 +F43 C2A C2A C CT 0 33.324 32.808 -9.719 +F43 C3A C3A C CH1 0 33.426 34.085 -8.728 +F43 C4A C4A C CH1 0 32.115 33.894 -7.911 +F43 C5A C5A C CH2 0 32.595 33.127 -11.073 +F43 C6A C6A C C 0 33.227 34.129 -12.027 +F43 O7A O7A O O 0 34.031 33.730 -12.877 +F43 N8A N8A N NH2 0 32.887 35.414 -11.944 +F43 C9A C9A C CH3 0 34.631 32.033 -10.021 +F43 CAA CAA C CH2 0 34.729 34.404 -7.970 +F43 CBA CBA C CH2 0 35.778 35.223 -8.731 +F43 CCA CCA C C 0 37.070 35.416 -7.957 +F43 ODA ODA O OC -1 37.102 36.302 -7.077 +F43 OEA OEA O O 0 38.038 34.678 -8.237 +F43 NB NB N NRD5 0 30.225 33.333 -5.469 +F43 CHB CHB C CH2 0 31.850 34.688 -6.595 +F43 C1B C1B C CT 0 30.468 34.728 -5.898 +F43 C2B C2B C CT 0 30.240 35.595 -4.597 +F43 C3B C3B C CH1 0 30.447 34.510 -3.473 +F43 C4B C4B C CR5 0 29.886 33.301 -4.213 +F43 N5B N5B N NH1 0 29.412 35.193 -6.812 +F43 C6B C6B C CR5 0 28.526 36.015 -6.247 +F43 O7B O7B O O 0 27.627 36.602 -6.860 +F43 C8B C8B C CH2 0 28.776 36.060 -4.771 +F43 C9B C9B C CH3 0 31.124 36.860 -4.428 +F43 CAB CAB C CH2 0 31.823 34.120 -2.842 +F43 CBB CBB C CH2 0 31.784 33.494 -1.444 +F43 CCB CCB C C 0 33.146 33.070 -0.925 +F43 ODB ODB O O 0 33.828 33.915 -0.307 +F43 OEB OEB O OC -1 33.517 31.897 -1.141 +F43 NC NC N NRD5 -1 29.307 30.508 -5.215 +F43 CHC CHC C C1 0 29.125 32.315 -3.599 +F43 C1C C1C C CR5 0 28.813 31.055 -4.080 +F43 C2C C2C C CH1 0 27.872 30.089 -3.382 +F43 C3C C3C C CH1 0 28.479 28.734 -3.841 +F43 C4C C4C C CR5 0 29.176 29.148 -5.119 +F43 C5C C5C C CH2 0 26.408 30.368 -3.752 +F43 C6C C6C C C 0 25.402 29.648 -2.871 +F43 O7C O7C O O 0 24.986 30.262 -1.866 +F43 O8C O8C O OC -1 25.067 28.496 -3.218 +F43 C8C C8C C CH2 0 29.417 28.014 -2.846 +F43 C9C C9C C CH2 0 28.731 27.069 -1.858 +F43 CAC CAC C C 0 29.632 26.609 -0.726 +F43 OBC OBC O OC -1 30.428 25.672 -0.951 +F43 OCC OCC O O 0 29.534 27.189 0.376 +F43 ND ND N NRD5 0 31.343 29.556 -7.008 +F43 CHD CHD C CR6 0 29.652 28.197 -6.144 +F43 C5D C5D C CH2 0 30.963 25.939 -7.620 +F43 C6D C6D C CH2 0 29.714 25.715 -6.760 +F43 C7D C7D C CR6 0 28.907 26.962 -6.522 +F43 O8D O8D O O 0 27.686 26.952 -6.648 +F43 C9D C9D C CH2 0 33.802 27.497 -8.942 +F43 CAD CAD C C 0 33.817 26.201 -9.735 +F43 OBD OBD O O 0 33.679 26.293 -10.973 +F43 OCD OCD O OC -1 33.966 25.141 -9.091 +F43 C1D C1D C CR56 0 30.845 28.397 -6.795 +F43 C2D C2D C CH1 0 31.717 27.254 -7.324 +F43 C3D C3D C CH1 0 32.401 27.980 -8.523 +F43 C4D C4D C CH1 0 32.324 29.463 -8.112 +F43 HHA1 HHA1 H H 0 32.222 30.251 -10.021 +F43 HHA2 HHA2 H H 0 30.932 30.566 -9.173 +F43 H3A H3A H H 0 33.237 34.890 -9.274 +F43 H4A H4A H H 0 31.344 34.118 -8.489 +F43 H5A1 H5A1 H H 0 31.703 33.444 -10.864 +F43 H5A2 H5A2 H H 0 32.484 32.294 -11.558 +F43 H8A1 H8A1 H H 0 33.247 36.004 -12.501 +F43 H8A2 H8A2 H H 0 32.305 35.691 -11.331 +F43 H9A1 H9A1 H H 0 34.445 31.281 -10.618 +F43 H9A2 H9A2 H H 0 35.010 31.689 -9.189 +F43 H9A3 H9A3 H H 0 35.275 32.631 -10.447 +F43 HAA1 HAA1 H H 0 35.140 33.561 -7.681 +F43 HAA2 HAA2 H H 0 34.509 34.903 -7.156 +F43 HBA1 HBA1 H H 0 35.403 36.105 -8.941 +F43 HBA2 HBA2 H H 0 35.984 34.778 -9.581 +F43 HHB1 HHB1 H H 0 32.102 35.618 -6.774 +F43 HHB2 HHB2 H H 0 32.487 34.366 -5.922 +F43 H3B H3B H H 0 29.840 34.746 -2.725 +F43 H5B H5B H H 0 29.365 34.973 -7.644 +F43 H8B1 H8B1 H H 0 28.646 36.970 -4.428 +F43 H8B2 H8B2 H H 0 28.153 35.465 -4.302 +F43 H9B1 H9B1 H H 0 30.893 37.320 -3.604 +F43 H9B2 H9B2 H H 0 30.996 37.463 -5.180 +F43 H9B3 H9B3 H H 0 32.062 36.622 -4.393 +F43 HAB1 HAB1 H H 0 32.390 34.922 -2.794 +F43 HAB2 HAB2 H H 0 32.277 33.487 -3.451 +F43 HBB1 HBB1 H H 0 31.197 32.709 -1.460 +F43 HBB2 HBB2 H H 0 31.397 34.142 -0.817 +F43 HHC HHC H H 0 28.804 32.518 -2.732 +F43 H2C H2C H H 0 27.944 30.191 -2.398 +F43 H3C H3C H H 0 27.746 28.112 -4.097 +F43 H5C1 H5C1 H H 0 26.258 30.103 -4.685 +F43 H5C2 H5C2 H H 0 26.246 31.333 -3.689 +F43 H8C1 H8C1 H H 0 29.917 28.693 -2.334 +F43 H8C2 H8C2 H H 0 30.077 27.495 -3.361 +F43 H9C1 H9C1 H H 0 28.411 26.278 -2.344 +F43 H9C2 H9C2 H H 0 27.947 27.516 -1.471 +F43 H5D1 H5D1 H H 0 30.700 25.922 -8.554 +F43 H5D2 H5D2 H H 0 31.570 25.195 -7.485 +F43 H6D1 H6D1 H H 0 29.995 25.339 -5.883 +F43 H6D2 H6D2 H H 0 29.138 25.038 -7.205 +F43 H9D1 H9D1 H H 0 34.225 28.189 -9.485 +F43 H9D2 H9D2 H H 0 34.346 27.378 -8.141 +F43 H2D H2D H H 0 32.406 27.069 -6.634 +F43 H3D H3D H H 0 31.824 27.861 -9.321 +F43 H4D H4D H H 0 33.211 29.710 -7.747 loop_ _chem_comp_tree.comp_id @@ -132,247 +136,362 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -F43 OCD n/a CAD START -F43 CAD OCD C9D . -F43 OBD CAD . . -F43 C9D CAD C3D . -F43 H9D1 C9D . . -F43 H9D2 C9D . . -F43 C3D C9D C2D . -F43 C4D C3D ND . -F43 CHA C4D HHA1 . -F43 HHA2 CHA . . -F43 HHA1 CHA . . -F43 ND C4D NI . -F43 NI ND . . -F43 C2D C3D C5D . -F43 C1D C2D . . -F43 C5D C2D C6D . -F43 H5D1 C5D . . -F43 H5D2 C5D . . -F43 C6D C5D C7D . -F43 H6D1 C6D . . -F43 H6D2 C6D . . -F43 C7D C6D CHD . -F43 O8D C7D . . -F43 CHD C7D C4C . -F43 C4C CHD C3C . -F43 NC C4C . . -F43 C3C C4C C2C . -F43 H3C C3C . . -F43 C8C C3C C9C . -F43 H8C1 C8C . . -F43 H8C2 C8C . . -F43 C9C C8C CAC . -F43 H9C1 C9C . . -F43 H9C2 C9C . . -F43 CAC C9C OBC . -F43 OCC CAC . . -F43 OBC CAC . . -F43 C2C C3C C1C . -F43 H2C C2C . . -F43 C5C C2C C6C . -F43 H5C1 C5C . . -F43 H5C2 C5C . . -F43 C6C C5C O7C . -F43 O8C C6C . . -F43 O7C C6C . . -F43 C1C C2C CHC . -F43 CHC C1C C4B . -F43 HHC CHC . . -F43 C4B CHC NB . -F43 H4B C4B . . -F43 C3B C4B CAB . -F43 H3B C3B . . -F43 CAB C3B CBB . -F43 HAB1 CAB . . -F43 HAB2 CAB . . -F43 CBB CAB CCB . -F43 HBB1 CBB . . -F43 HBB2 CBB . . -F43 CCB CBB ODB . -F43 OEB CCB . . -F43 ODB CCB . . -F43 NB C4B C1B . -F43 C1B NB CHB . -F43 N5B C1B C6B . -F43 HN5 N5B . . -F43 C6B N5B C8B . -F43 O7B C6B . . -F43 C8B C6B C2B . -F43 H8B1 C8B . . -F43 H8B2 C8B . . -F43 C2B C8B C9B . -F43 C9B C2B H9B1 . -F43 H9B3 C9B . . -F43 H9B2 C9B . . -F43 H9B1 C9B . . -F43 CHB C1B C4A . -F43 HHB1 CHB . . -F43 HHB2 CHB . . -F43 C4A CHB C3A . -F43 H4A C4A . . -F43 NA C4A . . -F43 C3A C4A C2A . -F43 H3A C3A . . -F43 CAA C3A CBA . -F43 HAA1 CAA . . -F43 HAA2 CAA . . -F43 CBA CAA CCA . -F43 HBA1 CBA . . -F43 HBA2 CBA . . -F43 CCA CBA ODA . -F43 OEA CCA . . -F43 ODA CCA . . -F43 C2A C3A C5A . -F43 C1A C2A . . -F43 C9A C2A H9A1 . -F43 H9A3 C9A . . -F43 H9A2 C9A . . -F43 H9A1 C9A . . -F43 C5A C2A C6A . -F43 H5A1 C5A . . -F43 H5A2 C5A . . -F43 C6A C5A N8A . -F43 O7A C6A . . -F43 N8A C6A HN81 . -F43 HN82 N8A . . -F43 HN81 N8A . END -F43 NI NA . ADD -F43 NI NB . ADD -F43 NI NC . ADD -F43 NA C1A . ADD -F43 CHA C1A . ADD -F43 C1B C2B . ADD -F43 C2B C3B . ADD -F43 NC C1C . ADD -F43 ND C1D . ADD -F43 CHD C1D . ADD +F43 OCD n/a CAD START +F43 CAD OCD C9D . +F43 OBD CAD . . +F43 C9D CAD C3D . +F43 H9D1 C9D . . +F43 H9D2 C9D . . +F43 C3D C9D C2D . +F43 C4D C3D ND . +F43 CHA C4D HHA1 . +F43 HHA2 CHA . . +F43 HHA1 CHA . . +F43 ND C4D NI . +F43 NI ND . . +F43 C2D C3D C5D . +F43 C1D C2D . . +F43 C5D C2D C6D . +F43 H5D1 C5D . . +F43 H5D2 C5D . . +F43 C6D C5D C7D . +F43 H6D1 C6D . . +F43 H6D2 C6D . . +F43 C7D C6D CHD . +F43 O8D C7D . . +F43 CHD C7D C4C . +F43 C4C CHD C3C . +F43 NC C4C . . +F43 C3C C4C C2C . +F43 H3C C3C . . +F43 C8C C3C C9C . +F43 H8C1 C8C . . +F43 H8C2 C8C . . +F43 C9C C8C CAC . +F43 H9C1 C9C . . +F43 H9C2 C9C . . +F43 CAC C9C OBC . +F43 OCC CAC . . +F43 OBC CAC . . +F43 C2C C3C C1C . +F43 H2C C2C . . +F43 C5C C2C C6C . +F43 H5C1 C5C . . +F43 H5C2 C5C . . +F43 C6C C5C O7C . +F43 O8C C6C . . +F43 O7C C6C . . +F43 C1C C2C CHC . +F43 CHC C1C C4B . +F43 HHC CHC . . +F43 C4B CHC NB . +F43 H4B C4B . . +F43 C3B C4B CAB . +F43 H3B C3B . . +F43 CAB C3B CBB . +F43 HAB1 CAB . . +F43 HAB2 CAB . . +F43 CBB CAB CCB . +F43 HBB1 CBB . . +F43 HBB2 CBB . . +F43 CCB CBB ODB . +F43 OEB CCB . . +F43 ODB CCB . . +F43 NB C4B C1B . +F43 C1B NB CHB . +F43 N5B C1B C6B . +F43 HN5 N5B . . +F43 C6B N5B C8B . +F43 O7B C6B . . +F43 C8B C6B C2B . +F43 H8B1 C8B . . +F43 H8B2 C8B . . +F43 C2B C8B C9B . +F43 C9B C2B H9B1 . +F43 H9B3 C9B . . +F43 H9B2 C9B . . +F43 H9B1 C9B . . +F43 CHB C1B C4A . +F43 HHB1 CHB . . +F43 HHB2 CHB . . +F43 C4A CHB C3A . +F43 H4A C4A . . +F43 NA C4A . . +F43 C3A C4A C2A . +F43 H3A C3A . . +F43 CAA C3A CBA . +F43 HAA1 CAA . . +F43 HAA2 CAA . . +F43 CBA CAA CCA . +F43 HBA1 CBA . . +F43 HBA2 CBA . . +F43 CCA CBA ODA . +F43 OEA CCA . . +F43 ODA CCA . . +F43 C2A C3A C5A . +F43 C1A C2A . . +F43 C9A C2A H9A1 . +F43 H9A3 C9A . . +F43 H9A2 C9A . . +F43 H9A1 C9A . . +F43 C5A C2A C6A . +F43 H5A1 C5A . . +F43 H5A2 C5A . . +F43 C6A C5A N8A . +F43 O7A C6A . . +F43 N8A C6A HN81 . +F43 HN82 N8A . . +F43 HN81 N8A . END +F43 NI NA . ADD +F43 NI NB . ADD +F43 NI NC . ADD +F43 NA C1A . ADD +F43 CHA C1A . ADD +F43 C1B C2B . ADD +F43 C2B C3B . ADD +F43 NC C1C . ADD +F43 ND C1D . ADD +F43 CHD C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F43 NA N[5](C[5]C[5]CH)(C[5]C[5]C){1|H<1>,3|C<4>} +F43 CHA C(C[5]C[5]N[5]H)(C[5]C[5]N[5])(H)2 +F43 C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]HH){2|C<4>,2|H<1>} +F43 C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +F43 C3A C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<4>} +F43 C4A C[5](C[5]C[5]CH)(CC[5,5]HH)(N[5]C[5])(H){3|C<4>} +F43 C5A C(C[5]C[5]2C)(CNO)(H)2 +F43 C6A C(CC[5]HH)(NHH)(O) +F43 O7A O(CCN) +F43 N8A N(CCO)(H)2 +F43 C9A C(C[5]C[5]2C)(H)3 +F43 CAA C(C[5]C[5]2H)(CCHH)(H)2 +F43 CBA C(CC[5]HH)(COO)(H)2 +F43 CCA C(CCHH)(O)2 +F43 ODA O(CCO) +F43 OEA O(CCO) +F43 NB N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +F43 CHB C(C[5,5]C[5,5]N[5]2)(C[5]C[5]N[5]H)(H)2 +F43 C1B C[5,5](C[5,5]C[5]2C)(N[5]C[5]H)(N[5]C[5])(CC[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>} +F43 C2B C[5,5](C[5,5]N[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|H<1>,1|O<1>} +F43 C3B C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +F43 C4B C[5](C[5]C[5,5]CH)(N[5]C[5,5])(CC[5]H){1|N<3>,3|C<4>} +F43 N5B N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,2|H<1>} +F43 C6B C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|N<2>,3|C<4>} +F43 O7B O(C[5]C[5]N[5]) +F43 C8B C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +F43 C9B C(C[5,5]C[5,5]C[5]2)(H)3 +F43 CAB C(C[5]C[5,5]C[5]H)(CCHH)(H)2 +F43 CBB C(CC[5]HH)(COO)(H)2 +F43 CCB C(CCHH)(O)2 +F43 ODB O(CCO) +F43 OEB O(CCO) +F43 NC N[5](C[5]C[5]C[6])(C[5]C[5]C){2|C<3>,2|C<4>,2|H<1>} +F43 CHC C(C[5]C[5]N[5])2(H) +F43 C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +F43 C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +F43 C3C C[5](C[5]C[6]N[5])(C[5]C[5]CH)(CCHH)(H){3|C<3>} +F43 C4C C[5](C[6]C[5,6]C[6])(C[5]C[5]CH)(N[5]C[5]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,3|C<4>} +F43 C5C C(C[5]C[5]2H)(COO)(H)2 +F43 C6C C(CC[5]HH)(O)2 +F43 O7C O(CCO) +F43 O8C O(CCO) +F43 C8C C(C[5]C[5]2H)(CCHH)(H)2 +F43 C9C C(CC[5]HH)(COO)(H)2 +F43 CAC C(CCHH)(O)2 +F43 OBC O(CCO) +F43 OCC O(CCO) +F43 ND N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH){2|C<3>,2|C<4>,2|H<1>} +F43 CHD C[6](C[5,6]C[5,6]N[5])(C[5]C[5]N[5])(C[6]C[6]O){1|C<3>,4|H<1>,5|C<4>} +F43 C5D C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>} +F43 C6D C[6](C[6]C[5,6]HH)(C[6]C[6]O)(H)2{1|C<4>,1|H<1>,2|C<3>} +F43 C7D C[6](C[6]C[5,6]C[5])(C[6]C[6]HH)(O){2|C<4>,2|H<1>,2|N<2>} +F43 O8D O(C[6]C[6]2) +F43 C9D C(C[5]C[5,6]C[5]H)(COO)(H)2 +F43 CAD C(CC[5]HH)(O)2 +F43 OBD O(CCO) +F43 OCD O(CCO) +F43 C1D C[5,6](C[5,6]C[5]C[6]H)(C[6]C[5]C[6])(N[5]C[5]){1|N<2>,1|O<1>,4|C<4>,4|H<1>} +F43 C2D C[5,6](C[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,2|C<3>,3|H<1>} +F43 C3D C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +F43 C4D C[5](C[5]C[5,6]CH)(N[5]C[5,6])(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>} +F43 HHA1 H(CC[5]2H) +F43 HHA2 H(CC[5]2H) +F43 H3A H(C[5]C[5]2C) +F43 H4A H(C[5]C[5]N[5]C) +F43 H5A1 H(CC[5]CH) +F43 H5A2 H(CC[5]CH) +F43 H8A1 H(NCH) +F43 H8A2 H(NCH) +F43 H9A1 H(CC[5]HH) +F43 H9A2 H(CC[5]HH) +F43 H9A3 H(CC[5]HH) +F43 HAA1 H(CC[5]CH) +F43 HAA2 H(CC[5]CH) +F43 HBA1 H(CCCH) +F43 HBA2 H(CCCH) +F43 HHB1 H(CC[5,5]C[5]H) +F43 HHB2 H(CC[5,5]C[5]H) +F43 H3B H(C[5]C[5,5]C[5]C) +F43 H5B H(N[5]C[5,5]C[5]) +F43 H8B1 H(C[5]C[5,5]C[5]H) +F43 H8B2 H(C[5]C[5,5]C[5]H) +F43 H9B1 H(CC[5,5]HH) +F43 H9B2 H(CC[5,5]HH) +F43 H9B3 H(CC[5,5]HH) +F43 HAB1 H(CC[5]CH) +F43 HAB2 H(CC[5]CH) +F43 HBB1 H(CCCH) +F43 HBB2 H(CCCH) +F43 HHC H(CC[5]2) +F43 H2C H(C[5]C[5]2C) +F43 H3C H(C[5]C[5]2C) +F43 H5C1 H(CC[5]CH) +F43 H5C2 H(CC[5]CH) +F43 H8C1 H(CC[5]CH) +F43 H8C2 H(CC[5]CH) +F43 H9C1 H(CCCH) +F43 H9C2 H(CCCH) +F43 H5D1 H(C[6]C[5,6]C[6]H) +F43 H5D2 H(C[6]C[5,6]C[6]H) +F43 H6D1 H(C[6]C[6]2H) +F43 H6D2 H(C[6]C[6]2H) +F43 H9D1 H(CC[5]CH) +F43 H9D2 H(CC[5]CH) +F43 H2D H(C[5,6]C[5,6]C[5]C[6]) +F43 H3D H(C[5]C[5,6]C[5]C) +F43 H4D H(C[5]C[5]N[5]C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F43 NI NA single 2.020 0.020 2.020 0.020 -F43 NI NB single 2.110 0.020 2.110 0.020 -F43 NI NC single 2.020 0.020 2.020 0.020 -F43 NI ND single 2.100 0.020 2.100 0.020 -F43 NA C1A double 1.260 0.020 1.260 0.020 -F43 NA C4A single 1.455 0.020 1.455 0.020 -F43 CHA C1A single 1.510 0.020 1.510 0.020 -F43 CHA C4D single 1.510 0.020 1.510 0.020 -F43 HHA1 CHA single 1.089 0.010 0.989 0.005 -F43 HHA2 CHA single 1.089 0.010 0.989 0.005 -F43 C1A C2A single 1.507 0.020 1.507 0.020 -F43 C2A C3A single 1.524 0.020 1.524 0.020 -F43 C5A C2A single 1.524 0.020 1.524 0.020 -F43 C9A C2A single 1.524 0.020 1.524 0.020 -F43 C3A C4A single 1.524 0.020 1.524 0.020 -F43 CAA C3A single 1.524 0.020 1.524 0.020 -F43 H3A C3A single 1.089 0.010 0.989 0.005 -F43 C4A CHB single 1.524 0.020 1.524 0.020 -F43 H4A C4A single 1.089 0.010 0.989 0.005 -F43 C6A C5A single 1.510 0.020 1.510 0.020 -F43 H5A1 C5A single 1.089 0.010 0.989 0.005 -F43 H5A2 C5A single 1.089 0.010 0.989 0.005 -F43 O7A C6A double 1.220 0.020 1.220 0.020 -F43 N8A C6A single 1.332 0.020 1.332 0.020 -F43 HN81 N8A single 1.016 0.010 0.899 0.007 -F43 HN82 N8A single 1.016 0.010 0.899 0.007 -F43 H9A1 C9A single 1.089 0.010 0.989 0.005 -F43 H9A2 C9A single 1.089 0.010 0.989 0.005 -F43 H9A3 C9A single 1.089 0.010 0.989 0.005 -F43 CBA CAA single 1.524 0.020 1.524 0.020 -F43 HAA1 CAA single 1.089 0.010 0.989 0.005 -F43 HAA2 CAA single 1.089 0.010 0.989 0.005 -F43 CCA CBA single 1.510 0.020 1.510 0.020 -F43 HBA1 CBA single 1.089 0.010 0.989 0.005 -F43 HBA2 CBA single 1.089 0.010 0.989 0.005 -F43 ODA CCA deloc 1.250 0.020 1.250 0.020 -F43 OEA CCA deloc 1.250 0.020 1.250 0.020 -F43 C1B NB single 1.472 0.020 1.472 0.020 -F43 NB C4B single 1.469 0.020 1.469 0.020 -F43 CHB C1B single 1.524 0.020 1.524 0.020 -F43 HHB1 CHB single 1.089 0.010 0.989 0.005 -F43 HHB2 CHB single 1.089 0.010 0.989 0.005 -F43 C1B C2B single 1.524 0.020 1.524 0.020 -F43 N5B C1B single 1.450 0.020 1.450 0.020 -F43 C2B C3B single 1.524 0.020 1.524 0.020 -F43 C2B C8B single 1.524 0.020 1.524 0.020 -F43 C9B C2B single 1.524 0.020 1.524 0.020 -F43 C3B C4B single 1.524 0.020 1.524 0.020 -F43 CAB C3B single 1.524 0.020 1.524 0.020 -F43 H3B C3B single 1.089 0.010 0.989 0.005 -F43 C4B CHC single 1.510 0.020 1.510 0.020 -F43 H4B C4B single 1.089 0.010 0.989 0.005 -F43 C6B N5B single 1.330 0.020 1.330 0.020 -F43 HN5 N5B single 1.016 0.010 0.899 0.007 -F43 O7B C6B double 1.220 0.020 1.220 0.020 -F43 C8B C6B single 1.510 0.020 1.510 0.020 -F43 H8B1 C8B single 1.089 0.010 0.989 0.005 -F43 H8B2 C8B single 1.089 0.010 0.989 0.005 -F43 H9B1 C9B single 1.089 0.010 0.989 0.005 -F43 H9B2 C9B single 1.089 0.010 0.989 0.005 -F43 H9B3 C9B single 1.089 0.010 0.989 0.005 -F43 CBB CAB single 1.524 0.020 1.524 0.020 -F43 HAB1 CAB single 1.089 0.010 0.989 0.005 -F43 HAB2 CAB single 1.089 0.010 0.989 0.005 -F43 CCB CBB single 1.510 0.020 1.510 0.020 -F43 HBB1 CBB single 1.089 0.010 0.989 0.005 -F43 HBB2 CBB single 1.089 0.010 0.989 0.005 -F43 ODB CCB deloc 1.250 0.020 1.250 0.020 -F43 OEB CCB deloc 1.250 0.020 1.250 0.020 -F43 NC C1C single 1.330 0.020 1.330 0.020 -F43 NC C4C single 1.330 0.020 1.330 0.020 -F43 CHC C1C double 1.340 0.020 1.340 0.020 -F43 HHC CHC single 1.082 0.013 0.975 0.010 -F43 C1C C2C single 1.500 0.020 1.500 0.020 -F43 C2C C3C single 1.524 0.020 1.524 0.020 -F43 C5C C2C single 1.524 0.020 1.524 0.020 -F43 H2C C2C single 1.089 0.010 0.989 0.005 -F43 C3C C4C single 1.500 0.020 1.500 0.020 -F43 C8C C3C single 1.524 0.020 1.524 0.020 -F43 H3C C3C single 1.089 0.010 0.989 0.005 -F43 C4C CHD double 1.330 0.020 1.330 0.020 -F43 C6C C5C single 1.510 0.020 1.510 0.020 -F43 H5C1 C5C single 1.089 0.010 0.989 0.005 -F43 H5C2 C5C single 1.089 0.010 0.989 0.005 -F43 O7C C6C deloc 1.250 0.020 1.250 0.020 -F43 O8C C6C deloc 1.250 0.020 1.250 0.020 -F43 C9C C8C single 1.524 0.020 1.524 0.020 -F43 H8C1 C8C single 1.089 0.010 0.989 0.005 -F43 H8C2 C8C single 1.089 0.010 0.989 0.005 -F43 CAC C9C single 1.510 0.020 1.510 0.020 -F43 H9C1 C9C single 1.089 0.010 0.989 0.005 -F43 H9C2 C9C single 1.089 0.010 0.989 0.005 -F43 OBC CAC deloc 1.250 0.020 1.250 0.020 -F43 OCC CAC deloc 1.250 0.020 1.250 0.020 -F43 ND C1D single 1.337 0.020 1.337 0.020 -F43 ND C4D single 1.337 0.020 1.337 0.020 -F43 CHD C1D single 1.490 0.020 1.490 0.020 -F43 CHD C7D single 1.460 0.020 1.460 0.020 -F43 C1D C2D double 1.490 0.020 1.490 0.020 -F43 C2D C3D single 1.490 0.020 1.490 0.020 -F43 C5D C2D single 1.510 0.020 1.510 0.020 -F43 C4D C3D double 1.490 0.020 1.490 0.020 -F43 C3D C9D single 1.510 0.020 1.510 0.020 -F43 C6D C5D single 1.524 0.020 1.524 0.020 -F43 H5D1 C5D single 1.089 0.010 0.989 0.005 -F43 H5D2 C5D single 1.089 0.010 0.989 0.005 -F43 C7D C6D single 1.510 0.020 1.510 0.020 -F43 H6D1 C6D single 1.089 0.010 0.989 0.005 -F43 H6D2 C6D single 1.089 0.010 0.989 0.005 -F43 O8D C7D double 1.220 0.020 1.220 0.020 -F43 C9D CAD single 1.510 0.020 1.510 0.020 -F43 H9D1 C9D single 1.089 0.010 0.989 0.005 -F43 H9D2 C9D single 1.089 0.010 0.989 0.005 -F43 OBD CAD deloc 1.250 0.020 1.250 0.020 -F43 CAD OCD deloc 1.250 0.020 1.250 0.020 +F43 NI NA SING n 2.08 0.09 2.08 0.09 +F43 NI NB SING n 2.08 0.09 2.08 0.09 +F43 NI NC SING n 2.08 0.09 2.08 0.09 +F43 NI ND SING n 2.08 0.09 2.08 0.09 +F43 NA C1A DOUBLE n 1.271 0.0134 1.271 0.0134 +F43 NA C4A SINGLE n 1.473 0.0164 1.473 0.0164 +F43 CHA C1A SINGLE n 1.490 0.0157 1.490 0.0157 +F43 CHA C4D SINGLE n 1.516 0.0172 1.516 0.0172 +F43 C1A C2A SINGLE n 1.521 0.0180 1.521 0.0180 +F43 C2A C3A SINGLE n 1.556 0.0187 1.556 0.0187 +F43 C2A C5A SINGLE n 1.547 0.0134 1.547 0.0134 +F43 C2A C9A SINGLE n 1.538 0.0100 1.538 0.0100 +F43 C3A C4A SINGLE n 1.533 0.0142 1.533 0.0142 +F43 C3A CAA SINGLE n 1.525 0.0100 1.525 0.0100 +F43 C4A CHB SINGLE n 1.535 0.0179 1.535 0.0179 +F43 C5A C6A SINGLE n 1.516 0.0100 1.516 0.0100 +F43 C6A O7A DOUBLE n 1.236 0.0100 1.236 0.0100 +F43 C6A N8A SINGLE n 1.329 0.0100 1.329 0.0100 +F43 CAA CBA SINGLE n 1.521 0.0187 1.521 0.0187 +F43 CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +F43 CCA ODA SINGLE n 1.249 0.0161 1.249 0.0161 +F43 CCA OEA DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 NB C1B SINGLE n 1.473 0.0121 1.473 0.0121 +F43 NB C4B DOUBLE n 1.294 0.0168 1.294 0.0168 +F43 CHB C1B SINGLE n 1.535 0.0107 1.535 0.0107 +F43 C1B C2B SINGLE n 1.568 0.0100 1.568 0.0100 +F43 C1B N5B SINGLE n 1.458 0.0167 1.458 0.0167 +F43 C2B C3B SINGLE n 1.562 0.0104 1.562 0.0104 +F43 C2B C8B SINGLE n 1.536 0.0100 1.536 0.0100 +F43 C2B C9B SINGLE n 1.531 0.0129 1.531 0.0129 +F43 C3B C4B SINGLE n 1.518 0.0114 1.518 0.0114 +F43 C3B CAB SINGLE n 1.533 0.0158 1.533 0.0158 +F43 C4B CHC SINGLE n 1.369 0.0200 1.369 0.0200 +F43 N5B C6B SINGLE n 1.335 0.0103 1.335 0.0103 +F43 C6B O7B DOUBLE n 1.236 0.0100 1.236 0.0100 +F43 C6B C8B SINGLE n 1.503 0.0135 1.503 0.0135 +F43 CAB CBB SINGLE n 1.529 0.0107 1.529 0.0107 +F43 CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +F43 CCB ODB DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 CCB OEB SINGLE n 1.249 0.0161 1.249 0.0161 +F43 NC C1C SINGLE n 1.355 0.0191 1.355 0.0191 +F43 NC C4C SINGLE n 1.366 0.0100 1.366 0.0100 +F43 CHC C1C DOUBLE n 1.369 0.0200 1.369 0.0200 +F43 C1C C2C SINGLE n 1.518 0.0114 1.518 0.0114 +F43 C2C C3C SINGLE n 1.541 0.0154 1.541 0.0154 +F43 C2C C5C SINGLE n 1.524 0.0163 1.524 0.0163 +F43 C3C C4C SINGLE n 1.508 0.0102 1.508 0.0102 +F43 C3C C8C SINGLE n 1.529 0.0151 1.529 0.0151 +F43 C4C CHD DOUBLE n 1.459 0.0200 1.459 0.0200 +F43 C5C C6C SINGLE n 1.518 0.0135 1.518 0.0135 +F43 C6C O7C DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 C6C O8C SINGLE n 1.249 0.0161 1.249 0.0161 +F43 C8C C9C SINGLE n 1.526 0.0118 1.526 0.0118 +F43 C9C CAC SINGLE n 1.518 0.0135 1.518 0.0135 +F43 CAC OBC SINGLE n 1.249 0.0161 1.249 0.0161 +F43 CAC OCC DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 ND C1D DOUBLE n 1.278 0.0103 1.278 0.0103 +F43 ND C4D SINGLE n 1.479 0.0100 1.479 0.0100 +F43 CHD C7D SINGLE n 1.477 0.0200 1.477 0.0200 +F43 CHD C1D SINGLE n 1.348 0.0200 1.348 0.0200 +F43 C5D C6D SINGLE n 1.529 0.0100 1.529 0.0100 +F43 C5D C2D SINGLE n 1.520 0.0155 1.520 0.0155 +F43 C6D C7D SINGLE n 1.503 0.0100 1.503 0.0100 +F43 C7D O8D DOUBLE n 1.227 0.0111 1.227 0.0111 +F43 C9D CAD SINGLE n 1.518 0.0135 1.518 0.0135 +F43 C9D C3D SINGLE n 1.525 0.0150 1.525 0.0150 +F43 CAD OBD DOUBLE n 1.249 0.0161 1.249 0.0161 +F43 CAD OCD SINGLE n 1.249 0.0161 1.249 0.0161 +F43 C1D C2D SINGLE n 1.506 0.0200 1.506 0.0200 +F43 C2D C3D SINGLE n 1.544 0.0168 1.544 0.0168 +F43 C3D C4D SINGLE n 1.532 0.0123 1.532 0.0123 +F43 CHA HHA1 SINGLE n 1.092 0.0100 0.980 0.0183 +F43 CHA HHA2 SINGLE n 1.092 0.0100 0.980 0.0183 +F43 C3A H3A SINGLE n 1.092 0.0100 0.991 0.0126 +F43 C4A H4A SINGLE n 1.092 0.0100 0.988 0.0162 +F43 C5A H5A1 SINGLE n 1.092 0.0100 0.970 0.0132 +F43 C5A H5A2 SINGLE n 1.092 0.0100 0.970 0.0132 +F43 N8A H8A1 SINGLE n 1.013 0.0120 0.887 0.0200 +F43 N8A H8A2 SINGLE n 1.013 0.0120 0.887 0.0200 +F43 C9A H9A1 SINGLE n 1.092 0.0100 0.976 0.0200 +F43 C9A H9A2 SINGLE n 1.092 0.0100 0.976 0.0200 +F43 C9A H9A3 SINGLE n 1.092 0.0100 0.976 0.0200 +F43 CAA HAA1 SINGLE n 1.092 0.0100 0.982 0.0146 +F43 CAA HAA2 SINGLE n 1.092 0.0100 0.982 0.0146 +F43 CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 CHB HHB1 SINGLE n 1.092 0.0100 0.981 0.0162 +F43 CHB HHB2 SINGLE n 1.092 0.0100 0.981 0.0162 +F43 C3B H3B SINGLE n 1.092 0.0100 0.989 0.0172 +F43 N5B H5B SINGLE n 1.013 0.0120 0.862 0.0100 +F43 C8B H8B1 SINGLE n 1.092 0.0100 0.980 0.0142 +F43 C8B H8B2 SINGLE n 1.092 0.0100 0.980 0.0142 +F43 C9B H9B1 SINGLE n 1.092 0.0100 0.970 0.0200 +F43 C9B H9B2 SINGLE n 1.092 0.0100 0.970 0.0200 +F43 C9B H9B3 SINGLE n 1.092 0.0100 0.970 0.0200 +F43 CAB HAB1 SINGLE n 1.092 0.0100 0.988 0.0200 +F43 CAB HAB2 SINGLE n 1.092 0.0100 0.988 0.0200 +F43 CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 CHC HHC SINGLE n 1.085 0.0150 0.943 0.0200 +F43 C2C H2C SINGLE n 1.092 0.0100 0.991 0.0125 +F43 C3C H3C SINGLE n 1.092 0.0100 0.994 0.0124 +F43 C5C H5C1 SINGLE n 1.092 0.0100 0.981 0.0114 +F43 C5C H5C2 SINGLE n 1.092 0.0100 0.981 0.0114 +F43 C8C H8C1 SINGLE n 1.092 0.0100 0.985 0.0191 +F43 C8C H8C2 SINGLE n 1.092 0.0100 0.985 0.0191 +F43 C9C H9C1 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 C9C H9C2 SINGLE n 1.092 0.0100 0.981 0.0172 +F43 C5D H5D1 SINGLE n 1.092 0.0100 0.970 0.0100 +F43 C5D H5D2 SINGLE n 1.092 0.0100 0.970 0.0100 +F43 C6D H6D1 SINGLE n 1.092 0.0100 0.994 0.0136 +F43 C6D H6D2 SINGLE n 1.092 0.0100 0.994 0.0136 +F43 C9D H9D1 SINGLE n 1.092 0.0100 0.975 0.0153 +F43 C9D H9D2 SINGLE n 1.092 0.0100 0.975 0.0153 +F43 C2D H2D SINGLE n 1.092 0.0100 0.990 0.0186 +F43 C3D H3D SINGLE n 1.092 0.0100 0.990 0.0164 +F43 C4D H4D SINGLE n 1.092 0.0100 0.988 0.0192 loop_ _chem_comp_angle.comp_id @@ -381,231 +500,229 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F43 OCD CAD OBD 123.000 3.000 -F43 OCD CAD C9D 118.500 3.000 -F43 OBD CAD C9D 118.500 3.000 -F43 CAD C9D H9D1 109.470 3.000 -F43 CAD C9D H9D2 109.470 3.000 -F43 CAD C9D C3D 109.500 3.000 -F43 H9D1 C9D H9D2 107.900 3.000 -F43 H9D1 C9D C3D 109.470 3.000 -F43 H9D2 C9D C3D 109.470 3.000 -F43 C9D C3D C4D 126.000 3.000 -F43 C9D C3D C2D 126.000 3.000 -F43 C4D C3D C2D 108.000 3.000 -F43 C3D C4D CHA 126.000 3.000 -F43 C3D C4D ND 108.000 3.000 -F43 CHA C4D ND 126.000 3.000 -F43 C4D CHA HHA2 109.470 3.000 -F43 C4D CHA HHA1 109.470 3.000 -F43 C4D CHA C1A 109.500 3.000 -F43 HHA2 CHA HHA1 107.900 3.000 -F43 HHA2 CHA C1A 109.470 3.000 -F43 HHA1 CHA C1A 109.470 3.000 -F43 C4D ND NI 108.000 3.000 -F43 C4D ND C1D 108.000 3.000 -F43 NI ND C1D 108.000 3.000 -F43 ND NI NA 90.000 3.000 -F43 ND NI NB 90.000 3.000 -F43 ND NI NC 90.000 3.000 -F43 NA NI NB 90.000 3.000 -F43 NA NI NC 90.000 3.000 -F43 NB NI NC 90.000 3.000 -F43 C3D C2D C1D 108.000 3.000 -F43 C3D C2D C5D 126.000 3.000 -F43 C1D C2D C5D 126.000 3.000 -F43 C2D C1D ND 108.000 3.000 -F43 C2D C1D CHD 117.000 3.000 -F43 ND C1D CHD 126.000 3.000 -F43 C2D C5D H5D1 109.470 3.000 -F43 C2D C5D H5D2 109.470 3.000 -F43 C2D C5D C6D 109.470 3.000 -F43 H5D1 C5D H5D2 107.900 3.000 -F43 H5D1 C5D C6D 109.470 3.000 -F43 H5D2 C5D C6D 109.470 3.000 -F43 C5D C6D H6D1 109.470 3.000 -F43 C5D C6D H6D2 109.470 3.000 -F43 C5D C6D C7D 109.470 3.000 -F43 H6D1 C6D H6D2 107.900 3.000 -F43 H6D1 C6D C7D 109.470 3.000 -F43 H6D2 C6D C7D 109.470 3.000 -F43 C6D C7D O8D 120.500 3.000 -F43 C6D C7D CHD 120.000 3.000 -F43 O8D C7D CHD 120.500 3.000 -F43 C7D CHD C4C 120.000 3.000 -F43 C7D CHD C1D 120.000 3.000 -F43 C4C CHD C1D 120.000 3.000 -F43 CHD C4C NC 116.500 3.000 -F43 CHD C4C C3C 120.000 3.000 -F43 NC C4C C3C 116.500 3.000 -F43 C4C NC NI 120.000 3.000 -F43 C4C NC C1C 120.000 3.000 -F43 NI NC C1C 120.000 3.000 -F43 C4C C3C H3C 108.810 3.000 -F43 C4C C3C C8C 109.470 3.000 -F43 C4C C3C C2C 109.470 3.000 -F43 H3C C3C C8C 108.340 3.000 -F43 H3C C3C C2C 108.340 3.000 -F43 C8C C3C C2C 111.000 3.000 -F43 C3C C8C H8C1 109.470 3.000 -F43 C3C C8C H8C2 109.470 3.000 -F43 C3C C8C C9C 111.000 3.000 -F43 H8C1 C8C H8C2 107.900 3.000 -F43 H8C1 C8C C9C 109.470 3.000 -F43 H8C2 C8C C9C 109.470 3.000 -F43 C8C C9C H9C1 109.470 3.000 -F43 C8C C9C H9C2 109.470 3.000 -F43 C8C C9C CAC 109.470 3.000 -F43 H9C1 C9C H9C2 107.900 3.000 -F43 H9C1 C9C CAC 109.470 3.000 -F43 H9C2 C9C CAC 109.470 3.000 -F43 C9C CAC OCC 118.500 3.000 -F43 C9C CAC OBC 118.500 3.000 -F43 OCC CAC OBC 123.000 3.000 -F43 C3C C2C H2C 108.340 3.000 -F43 C3C C2C C5C 111.000 3.000 -F43 C3C C2C C1C 109.470 3.000 -F43 H2C C2C C5C 108.340 3.000 -F43 H2C C2C C1C 108.810 3.000 -F43 C5C C2C C1C 109.470 3.000 -F43 C2C C5C H5C1 109.470 3.000 -F43 C2C C5C H5C2 109.470 3.000 -F43 C2C C5C C6C 109.470 3.000 -F43 H5C1 C5C H5C2 107.900 3.000 -F43 H5C1 C5C C6C 109.470 3.000 -F43 H5C2 C5C C6C 109.470 3.000 -F43 C5C C6C O8C 118.500 3.000 -F43 C5C C6C O7C 118.500 3.000 -F43 O8C C6C O7C 123.000 3.000 -F43 C2C C1C CHC 120.000 3.000 -F43 C2C C1C NC 116.500 3.000 -F43 CHC C1C NC 116.500 3.000 -F43 C1C CHC HHC 120.000 3.000 -F43 C1C CHC C4B 120.500 3.000 -F43 HHC CHC C4B 120.000 3.000 -F43 CHC C4B H4B 108.810 3.000 -F43 CHC C4B C3B 109.470 3.000 -F43 CHC C4B NB 109.500 3.000 -F43 H4B C4B C3B 108.340 3.000 -F43 H4B C4B NB 109.500 3.000 -F43 C3B C4B NB 109.500 3.000 -F43 C4B C3B H3B 108.340 3.000 -F43 C4B C3B CAB 111.000 3.000 -F43 C4B C3B C2B 111.000 3.000 -F43 H3B C3B CAB 108.340 3.000 -F43 H3B C3B C2B 108.340 3.000 -F43 CAB C3B C2B 111.000 3.000 -F43 C3B CAB HAB1 109.470 3.000 -F43 C3B CAB HAB2 109.470 3.000 -F43 C3B CAB CBB 111.000 3.000 -F43 HAB1 CAB HAB2 107.900 3.000 -F43 HAB1 CAB CBB 109.470 3.000 -F43 HAB2 CAB CBB 109.470 3.000 -F43 CAB CBB HBB1 109.470 3.000 -F43 CAB CBB HBB2 109.470 3.000 -F43 CAB CBB CCB 109.470 3.000 -F43 HBB1 CBB HBB2 107.900 3.000 -F43 HBB1 CBB CCB 109.470 3.000 -F43 HBB2 CBB CCB 109.470 3.000 -F43 CBB CCB OEB 118.500 3.000 -F43 CBB CCB ODB 118.500 3.000 -F43 OEB CCB ODB 123.000 3.000 -F43 C4B NB C1B 109.500 3.000 -F43 C4B NB NI 109.500 3.000 -F43 C1B NB NI 109.500 3.000 -F43 NB C1B N5B 109.500 3.000 -F43 NB C1B CHB 109.500 3.000 -F43 NB C1B C2B 109.500 3.000 -F43 N5B C1B CHB 110.000 3.000 -F43 N5B C1B C2B 110.000 3.000 -F43 CHB C1B C2B 111.000 3.000 -F43 C1B N5B HN5 118.500 3.000 -F43 C1B N5B C6B 121.500 3.000 -F43 HN5 N5B C6B 120.000 3.000 -F43 N5B C6B O7B 123.000 3.000 -F43 N5B C6B C8B 116.500 3.000 -F43 O7B C6B C8B 120.500 3.000 -F43 C6B C8B H8B1 109.470 3.000 -F43 C6B C8B H8B2 109.470 3.000 -F43 C6B C8B C2B 109.470 3.000 -F43 H8B1 C8B H8B2 107.900 3.000 -F43 H8B1 C8B C2B 109.470 3.000 -F43 H8B2 C8B C2B 109.470 3.000 -F43 C8B C2B C9B 111.000 3.000 -F43 C8B C2B C1B 111.000 3.000 -F43 C8B C2B C3B 111.000 3.000 -F43 C1B C2B C3B 111.000 3.000 -F43 C9B C2B C1B 111.000 3.000 -F43 C9B C2B C3B 111.000 3.000 -F43 C2B C9B H9B3 109.470 3.000 -F43 C2B C9B H9B2 109.470 3.000 -F43 C2B C9B H9B1 109.470 3.000 -F43 H9B3 C9B H9B2 109.470 3.000 -F43 H9B3 C9B H9B1 109.470 3.000 -F43 H9B2 C9B H9B1 109.470 3.000 -F43 C1B CHB HHB1 109.470 3.000 -F43 C1B CHB HHB2 109.470 3.000 -F43 C1B CHB C4A 111.000 3.000 -F43 HHB1 CHB HHB2 107.900 3.000 -F43 HHB1 CHB C4A 109.470 3.000 -F43 HHB2 CHB C4A 109.470 3.000 -F43 CHB C4A H4A 108.340 3.000 -F43 CHB C4A NA 105.000 3.000 -F43 CHB C4A C3A 111.000 3.000 -F43 H4A C4A NA 109.470 3.000 -F43 H4A C4A C3A 108.340 3.000 -F43 NA C4A C3A 105.000 3.000 -F43 C4A NA NI 120.000 3.000 -F43 C4A NA C1A 121.000 3.000 -F43 NI NA C1A 120.000 3.000 -F43 C4A C3A H3A 108.340 3.000 -F43 C4A C3A CAA 111.000 3.000 -F43 C4A C3A C2A 111.000 3.000 -F43 H3A C3A CAA 108.340 3.000 -F43 H3A C3A C2A 108.340 3.000 -F43 CAA C3A C2A 111.000 3.000 -F43 C3A CAA HAA1 109.470 3.000 -F43 C3A CAA HAA2 109.470 3.000 -F43 C3A CAA CBA 111.000 3.000 -F43 HAA1 CAA HAA2 107.900 3.000 -F43 HAA1 CAA CBA 109.470 3.000 -F43 HAA2 CAA CBA 109.470 3.000 -F43 CAA CBA HBA1 109.470 3.000 -F43 CAA CBA HBA2 109.470 3.000 -F43 CAA CBA CCA 109.470 3.000 -F43 HBA1 CBA HBA2 107.900 3.000 -F43 HBA1 CBA CCA 109.470 3.000 -F43 HBA2 CBA CCA 109.470 3.000 -F43 CBA CCA OEA 118.500 3.000 -F43 CBA CCA ODA 118.500 3.000 -F43 OEA CCA ODA 123.000 3.000 -F43 C3A C2A C1A 109.470 3.000 -F43 C3A C2A C9A 111.000 3.000 -F43 C3A C2A C5A 111.000 3.000 -F43 C1A C2A C9A 109.470 3.000 -F43 C1A C2A C5A 109.470 3.000 -F43 C9A C2A C5A 111.000 3.000 -F43 C2A C1A NA 116.500 3.000 -F43 C2A C1A CHA 120.000 3.000 -F43 NA C1A CHA 116.500 3.000 -F43 C2A C9A H9A3 109.470 3.000 -F43 C2A C9A H9A2 109.470 3.000 -F43 C2A C9A H9A1 109.470 3.000 -F43 H9A3 C9A H9A2 109.470 3.000 -F43 H9A3 C9A H9A1 109.470 3.000 -F43 H9A2 C9A H9A1 109.470 3.000 -F43 C2A C5A H5A1 109.470 3.000 -F43 C2A C5A H5A2 109.470 3.000 -F43 C2A C5A C6A 109.470 3.000 -F43 H5A1 C5A H5A2 107.900 3.000 -F43 H5A1 C5A C6A 109.470 3.000 -F43 H5A2 C5A C6A 109.470 3.000 -F43 C5A C6A O7A 120.500 3.000 -F43 C5A C6A N8A 116.500 3.000 -F43 O7A C6A N8A 123.000 3.000 -F43 C6A N8A HN82 120.000 3.000 -F43 C6A N8A HN81 120.000 3.000 -F43 HN82 N8A HN81 120.000 3.000 +F43 C1A NA C4A 108.128 3.00 +F43 C1A CHA C4D 112.855 3.00 +F43 C1A CHA HHA1 109.451 1.50 +F43 C1A CHA HHA2 109.451 1.50 +F43 C4D CHA HHA1 109.047 1.50 +F43 C4D CHA HHA2 109.047 1.50 +F43 HHA1 CHA HHA2 107.466 1.50 +F43 NA C1A CHA 123.357 3.00 +F43 NA C1A C2A 114.010 2.95 +F43 CHA C1A C2A 122.633 3.00 +F43 C1A C2A C3A 103.889 3.00 +F43 C1A C2A C5A 111.549 3.00 +F43 C1A C2A C9A 111.549 3.00 +F43 C3A C2A C5A 111.777 3.00 +F43 C3A C2A C9A 112.967 3.00 +F43 C5A C2A C9A 110.778 1.50 +F43 C2A C3A C4A 104.595 3.00 +F43 C2A C3A CAA 113.530 3.00 +F43 C2A C3A H3A 107.215 1.50 +F43 C4A C3A CAA 115.458 3.00 +F43 C4A C3A H3A 107.700 2.40 +F43 CAA C3A H3A 107.860 2.04 +F43 NA C4A C3A 104.755 3.00 +F43 NA C4A CHB 110.055 3.00 +F43 NA C4A H4A 110.121 1.50 +F43 C3A C4A CHB 113.530 3.00 +F43 C3A C4A H4A 110.152 2.22 +F43 CHB C4A H4A 108.531 2.84 +F43 C2A C5A C6A 115.438 2.39 +F43 C2A C5A H5A1 108.418 1.50 +F43 C2A C5A H5A2 108.418 1.50 +F43 C6A C5A H5A1 108.462 1.50 +F43 C6A C5A H5A2 108.462 1.50 +F43 H5A1 C5A H5A2 107.490 1.50 +F43 C5A C6A O7A 121.175 2.80 +F43 C5A C6A N8A 116.762 3.00 +F43 O7A C6A N8A 122.063 1.50 +F43 C6A N8A H8A1 119.975 1.50 +F43 C6A N8A H8A2 119.975 1.50 +F43 H8A1 N8A H8A2 120.050 3.00 +F43 C2A C9A H9A1 109.463 1.50 +F43 C2A C9A H9A2 109.463 1.50 +F43 C2A C9A H9A3 109.463 1.50 +F43 H9A1 C9A H9A2 109.332 1.58 +F43 H9A1 C9A H9A3 109.332 1.58 +F43 H9A2 C9A H9A3 109.332 1.58 +F43 C3A CAA CBA 113.680 2.22 +F43 C3A CAA HAA1 108.584 1.50 +F43 C3A CAA HAA2 108.584 1.50 +F43 CBA CAA HAA1 108.901 1.50 +F43 CBA CAA HAA2 108.901 1.50 +F43 HAA1 CAA HAA2 107.711 1.50 +F43 CAA CBA CCA 113.560 3.00 +F43 CAA CBA HBA1 108.907 1.50 +F43 CAA CBA HBA2 108.907 1.50 +F43 CCA CBA HBA1 108.600 1.50 +F43 CCA CBA HBA2 108.600 1.50 +F43 HBA1 CBA HBA2 107.539 1.50 +F43 CBA CCA ODA 118.035 1.95 +F43 CBA CCA OEA 118.035 1.95 +F43 ODA CCA OEA 123.930 1.82 +F43 C1B NB C4B 107.888 3.00 +F43 C4A CHB C1B 119.045 3.00 +F43 C4A CHB HHB1 109.243 1.50 +F43 C4A CHB HHB2 109.243 1.50 +F43 C1B CHB HHB1 108.255 1.50 +F43 C1B CHB HHB2 108.255 1.50 +F43 HHB1 CHB HHB2 107.086 1.50 +F43 NB C1B CHB 109.318 2.92 +F43 NB C1B C2B 104.598 1.76 +F43 NB C1B N5B 112.189 3.00 +F43 CHB C1B C2B 115.105 3.00 +F43 CHB C1B N5B 111.721 1.50 +F43 C2B C1B N5B 103.112 1.50 +F43 C1B C2B C3B 104.207 3.00 +F43 C1B C2B C8B 104.797 3.00 +F43 C1B C2B C9B 115.424 1.50 +F43 C3B C2B C8B 116.206 3.00 +F43 C3B C2B C9B 113.988 1.50 +F43 C8B C2B C9B 110.913 1.50 +F43 C2B C3B C4B 103.456 3.00 +F43 C2B C3B CAB 114.165 3.00 +F43 C2B C3B H3B 108.031 2.18 +F43 C4B C3B CAB 111.549 3.00 +F43 C4B C3B H3B 110.301 3.00 +F43 CAB C3B H3B 107.866 2.18 +F43 NB C4B C3B 113.240 2.95 +F43 NB C4B CHC 124.145 3.00 +F43 C3B C4B CHC 122.616 3.00 +F43 C1B N5B C6B 113.028 1.50 +F43 C1B N5B H5B 123.866 3.00 +F43 C6B N5B H5B 123.106 1.50 +F43 N5B C6B O7B 124.662 1.50 +F43 N5B C6B C8B 108.591 1.50 +F43 O7B C6B C8B 126.747 1.50 +F43 C2B C8B C6B 103.456 3.00 +F43 C2B C8B H8B1 110.354 1.50 +F43 C2B C8B H8B2 110.354 1.50 +F43 C6B C8B H8B1 110.552 1.50 +F43 C6B C8B H8B2 110.552 1.50 +F43 H8B1 C8B H8B2 108.834 1.85 +F43 C2B C9B H9B1 109.854 1.50 +F43 C2B C9B H9B2 109.854 1.50 +F43 C2B C9B H9B3 109.854 1.50 +F43 H9B1 C9B H9B2 109.245 3.00 +F43 H9B1 C9B H9B3 109.245 3.00 +F43 H9B2 C9B H9B3 109.245 3.00 +F43 C3B CAB CBB 113.970 3.00 +F43 C3B CAB HAB1 108.487 1.50 +F43 C3B CAB HAB2 108.487 1.50 +F43 CBB CAB HAB1 108.714 1.50 +F43 CBB CAB HAB2 108.714 1.50 +F43 HAB1 CAB HAB2 107.238 1.50 +F43 CAB CBB CCB 113.560 3.00 +F43 CAB CBB HBB1 108.868 1.50 +F43 CAB CBB HBB2 108.868 1.50 +F43 CCB CBB HBB1 108.600 1.50 +F43 CCB CBB HBB2 108.600 1.50 +F43 HBB1 CBB HBB2 107.539 1.50 +F43 CBB CCB ODB 118.035 1.95 +F43 CBB CCB OEB 118.035 1.95 +F43 ODB CCB OEB 123.930 1.82 +F43 C1C NC C4C 108.295 1.50 +F43 C4B CHC C1C 124.283 3.00 +F43 C4B CHC HHC 117.859 2.75 +F43 C1C CHC HHC 117.859 2.75 +F43 NC C1C CHC 123.425 3.00 +F43 NC C1C C2C 113.183 1.78 +F43 CHC C1C C2C 123.392 3.00 +F43 C1C C2C C3C 101.953 1.50 +F43 C1C C2C C5C 111.549 3.00 +F43 C1C C2C H2C 111.033 3.00 +F43 C3C C2C C5C 113.530 3.00 +F43 C3C C2C H2C 109.667 3.00 +F43 C5C C2C H2C 108.346 3.00 +F43 C2C C3C C4C 101.706 1.50 +F43 C2C C3C C8C 114.087 3.00 +F43 C2C C3C H3C 109.518 3.00 +F43 C4C C3C C8C 113.181 3.00 +F43 C4C C3C H3C 109.880 3.00 +F43 C8C C3C H3C 109.079 1.50 +F43 NC C4C C3C 111.997 1.50 +F43 NC C4C CHD 124.332 3.00 +F43 C3C C4C CHD 123.671 3.00 +F43 C2C C5C C6C 112.827 3.00 +F43 C2C C5C H5C1 108.626 1.50 +F43 C2C C5C H5C2 108.626 1.50 +F43 C6C C5C H5C1 108.667 1.50 +F43 C6C C5C H5C2 108.667 1.50 +F43 H5C1 C5C H5C2 107.554 1.50 +F43 C5C C6C O7C 117.000 3.00 +F43 C5C C6C O8C 117.000 3.00 +F43 O7C C6C O8C 125.999 3.00 +F43 C3C C8C C9C 114.776 1.50 +F43 C3C C8C H8C1 108.741 1.50 +F43 C3C C8C H8C2 108.741 1.50 +F43 C9C C8C H8C1 108.901 1.50 +F43 C9C C8C H8C2 108.901 1.50 +F43 H8C1 C8C H8C2 107.711 1.50 +F43 C8C C9C CAC 113.560 3.00 +F43 C8C C9C H9C1 108.907 1.50 +F43 C8C C9C H9C2 108.907 1.50 +F43 CAC C9C H9C1 108.600 1.50 +F43 CAC C9C H9C2 108.600 1.50 +F43 H9C1 C9C H9C2 107.539 1.50 +F43 C9C CAC OBC 118.035 1.95 +F43 C9C CAC OCC 118.035 1.95 +F43 OBC CAC OCC 123.930 1.82 +F43 C1D ND C4D 107.645 1.50 +F43 C4C CHD C7D 123.417 3.00 +F43 C4C CHD C1D 118.881 3.00 +F43 C7D CHD C1D 117.702 2.75 +F43 C6D C5D C2D 111.389 3.00 +F43 C6D C5D H5D1 109.634 1.50 +F43 C6D C5D H5D2 109.634 1.50 +F43 C2D C5D H5D1 109.623 1.50 +F43 C2D C5D H5D2 109.623 1.50 +F43 H5D1 C5D H5D2 107.802 1.50 +F43 C5D C6D C7D 114.195 2.41 +F43 C5D C6D H6D1 108.678 1.50 +F43 C5D C6D H6D2 108.678 1.50 +F43 C7D C6D H6D1 108.956 1.50 +F43 C7D C6D H6D2 108.956 1.50 +F43 H6D1 C6D H6D2 107.557 1.62 +F43 CHD C7D C6D 118.610 3.00 +F43 CHD C7D O8D 121.177 1.77 +F43 C6D C7D O8D 120.212 1.50 +F43 CAD C9D C3D 112.827 3.00 +F43 CAD C9D H9D1 108.667 1.50 +F43 CAD C9D H9D2 108.667 1.50 +F43 C3D C9D H9D1 108.631 1.50 +F43 C3D C9D H9D2 108.631 1.50 +F43 H9D1 C9D H9D2 107.733 1.50 +F43 C9D CAD OBD 117.000 3.00 +F43 C9D CAD OCD 117.000 3.00 +F43 OBD CAD OCD 125.999 3.00 +F43 ND C1D CHD 124.079 3.00 +F43 ND C1D C2D 114.326 2.49 +F43 CHD C1D C2D 121.595 3.00 +F43 C5D C2D C1D 109.251 3.00 +F43 C5D C2D C3D 114.648 3.00 +F43 C5D C2D H2D 108.414 2.16 +F43 C1D C2D C3D 102.121 3.00 +F43 C1D C2D H2D 107.201 1.50 +F43 C3D C2D H2D 108.129 1.50 +F43 C9D C3D C2D 115.715 3.00 +F43 C9D C3D C4D 113.530 3.00 +F43 C9D C3D H3D 108.224 2.51 +F43 C2D C3D C4D 104.071 2.36 +F43 C2D C3D H3D 108.361 1.50 +F43 C4D C3D H3D 108.340 1.99 +F43 CHA C4D ND 110.055 3.00 +F43 CHA C4D C3D 118.538 3.00 +F43 CHA C4D H4D 109.175 1.50 +F43 ND C4D C3D 104.755 3.00 +F43 ND C4D H4D 108.777 1.50 +F43 C3D C4D H4D 108.931 3.00 +F43 NA NI NB 90.0 5.0 +F43 NA NI NC 180.0 5.0 +F43 NA NI ND 90.0 5.0 +F43 NB NI NC 90.0 5.0 +F43 NB NI ND 180.0 5.0 +F43 NC NI ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -617,64 +734,67 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F43 var_1 OCD CAD C9D C3D 179.936 20.000 3 -F43 var_2 CAD C9D C3D C2D 89.944 20.000 2 -F43 CONST_1 C9D C3D C4D ND 180.000 0.000 0 -F43 var_3 C3D C4D CHA C1A -167.809 20.000 2 -F43 var_4 C4D CHA C1A C2A 147.886 20.000 3 -F43 CONST_2 C3D C4D ND NI -164.061 0.000 0 -F43 CONST_3 C4D ND C1D C2D -23.646 0.000 0 -F43 var_5 C4D ND NI NA -24.147 20.000 1 -F43 var_6 ND NI NA C4A -174.146 20.000 1 -F43 var_7 ND NI NB C4B 118.076 20.000 1 -F43 var_8 ND NI NC C4C -2.732 20.000 1 -F43 CONST_4 C9D C3D C2D C5D 0.000 0.000 0 -F43 CONST_5 C3D C2D C1D ND 0.000 0.000 0 -F43 var_9 C3D C2D C5D C6D -174.180 20.000 2 -F43 var_10 C2D C5D C6D C7D -37.265 20.000 3 -F43 var_11 C5D C6D C7D CHD 45.652 20.000 3 -F43 var_12 C6D C7D CHD C4C 162.352 20.000 1 -F43 var_13 C7D CHD C1D C2D -7.917 20.000 1 -F43 var_14 C7D CHD C4C C3C 13.622 20.000 1 -F43 CONST_6 CHD C4C NC NI 0.000 0.000 0 -F43 CONST_7 C4C NC C1C C2C 0.000 0.000 0 -F43 var_15 CHD C4C C3C C2C -178.447 20.000 3 -F43 var_16 C4C C3C C8C C9C -179.505 20.000 3 -F43 var_17 C3C C8C C9C CAC 174.374 20.000 3 -F43 var_18 C8C C9C CAC OBC -0.016 20.000 3 -F43 var_19 C4C C3C C2C C1C 24.676 20.000 3 -F43 var_20 C3C C2C C5C C6C 178.558 20.000 3 -F43 var_21 C2C C5C C6C O7C -179.990 20.000 3 -F43 var_22 C3C C2C C1C CHC 154.056 20.000 3 -F43 var_23 C2C C1C CHC C4B -158.379 20.000 1 -F43 var_24 C1C CHC C4B NB -69.019 20.000 1 -F43 var_25 CHC C4B C3B CAB -43.480 20.000 3 -F43 var_26 C4B C3B CAB CBB -71.669 20.000 3 -F43 var_27 C3B CAB CBB CCB -179.966 20.000 3 -F43 var_28 CAB CBB CCB ODB -179.958 20.000 3 -F43 var_29 CHC C4B NB C1B -75.290 20.000 1 -F43 var_30 C4B NB C1B CHB 110.776 20.000 1 -F43 var_31 NB C1B C2B C8B -119.822 20.000 1 -F43 var_32 NB C1B N5B C6B 119.785 20.000 1 -F43 CONST_8 C1B N5B C6B C8B 0.000 0.000 0 -F43 var_33 N5B C6B C8B C2B -11.991 20.000 3 -F43 var_34 C6B C8B C2B C9B 144.454 20.000 1 -F43 var_35 C8B C2B C3B C4B 145.439 20.000 1 -F43 var_36 C8B C2B C9B H9B1 68.739 20.000 1 -F43 var_37 NB C1B CHB C4A -2.988 20.000 1 -F43 var_38 C1B CHB C4A C3A 173.901 20.000 3 -F43 var_39 CHB C4A NA NI -42.705 20.000 3 -F43 CONST_9 C4A NA C1A C2A 0.000 0.000 0 -F43 var_40 CHB C4A C3A C2A -126.530 20.000 3 -F43 var_41 C4A C3A CAA CBA -71.199 20.000 3 -F43 var_42 C3A CAA CBA CCA -175.408 20.000 3 -F43 var_43 CAA CBA CCA ODA -179.985 20.000 3 -F43 var_44 C4A C3A C2A C5A 103.227 20.000 1 -F43 var_45 C3A C2A C1A NA 1.287 20.000 1 -F43 var_46 C3A C2A C9A H9A1 -55.805 20.000 1 -F43 var_47 C3A C2A C5A C6A 56.773 20.000 1 -F43 var_48 C2A C5A C6A N8A -178.493 20.000 3 -F43 CONST_10 C5A C6A N8A HN81 0.000 0.000 0 +F43 sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +F43 sp2_sp3_47 C1A NA C4A CHB 120.000 20.0 6 +F43 sp3_sp3_136 C3A CAA CBA CCA 180.000 10.0 3 +F43 sp2_sp3_62 ODA CCA CBA CAA 120.000 20.0 6 +F43 sp2_sp3_8 C4B NB C1B CHB 120.000 20.0 6 +F43 sp2_sp2_19 C3B C4B NB C1B 0.000 5.0 1 +F43 sp3_sp3_145 NB C1B CHB C4A 180.000 10.0 3 +F43 sp3_sp3_24 CHB C1B C2B C9B 60.000 10.0 3 +F43 sp2_sp3_69 C6B N5B C1B CHB -120.000 20.0 6 +F43 sp3_sp3_35 C9B C2B C3B CAB -60.000 10.0 3 +F43 sp3_sp3_43 C9B C2B C8B C6B 60.000 10.0 3 +F43 sp3_sp3_154 C1B C2B C9B H9B1 180.000 10.0 3 +F43 sp2_sp3_50 NA C1A CHA C4D -90.000 20.0 6 +F43 sp3_sp3_91 ND C4D CHA C1A 180.000 10.0 3 +F43 sp2_sp3_14 CHC C4B C3B CAB -60.000 20.0 6 +F43 sp3_sp3_163 C2B C3B CAB CBB 180.000 10.0 3 +F43 sp2_sp2_21 C3B C4B CHC C1C 180.000 5.0 2 +F43 sp2_sp2_24 NB C4B CHC HHC 180.000 5.0 2 +F43 sp2_sp2_3 C8B C6B N5B C1B 0.000 5.0 1 +F43 sp2_sp2_6 O7B C6B N5B H5B 0.000 5.0 1 +F43 sp2_sp3_19 O7B C6B C8B C2B 180.000 20.0 6 +F43 sp3_sp3_172 C3B CAB CBB CCB 180.000 10.0 3 +F43 sp2_sp3_74 ODB CCB CBB CAB 120.000 20.0 6 +F43 sp2_sp3_5 CHA C1A C2A C5A -60.000 20.0 6 +F43 sp2_sp2_7 C2C C1C NC C4C 0.000 5.0 1 +F43 sp2_sp2_25 C3C C4C NC C1C 0.000 5.0 1 +F43 sp2_sp2_27 C2C C1C CHC C4B 180.000 5.0 2 +F43 sp2_sp2_30 NC C1C CHC HHC 180.000 5.0 2 +F43 sp2_sp3_26 CHC C1C C2C C5C -60.000 20.0 6 +F43 sp3_sp3_50 C5C C2C C3C C8C 60.000 10.0 3 +F43 sp3_sp3_181 C1C C2C C5C C6C 180.000 10.0 3 +F43 sp2_sp3_29 NC C4C C3C C8C 120.000 20.0 6 +F43 sp3_sp3_190 C2C C3C C8C C9C 180.000 10.0 3 +F43 sp2_sp2_31 C3C C4C CHD C7D 180.000 5.0 2 +F43 sp2_sp2_34 NC C4C CHD C1D 180.000 5.0 2 +F43 sp2_sp3_80 O7C C6C C5C C2C 120.000 20.0 6 +F43 sp3_sp3_115 C5A C2A C9A H9A1 -60.000 10.0 3 +F43 sp3_sp3_5 C5A C2A C3A CAA 60.000 10.0 3 +F43 sp3_sp3_106 C9A C2A C5A C6A -60.000 10.0 3 +F43 sp3_sp3_199 C3C C8C C9C CAC 180.000 10.0 3 +F43 sp2_sp3_86 OBC CAC C9C C8C 120.000 20.0 6 +F43 sp2_sp2_9 C2D C1D ND C4D 0.000 5.0 1 +F43 sp2_sp3_92 C1D ND C4D CHA 120.000 20.0 6 +F43 sp2_sp2_11 C6D C7D CHD C1D 0.000 5.0 1 +F43 sp2_sp2_14 O8D C7D CHD C4C 0.000 5.0 1 +F43 sp2_sp2_35 C2D C1D CHD C7D 0.000 5.0 1 +F43 sp2_sp2_38 ND C1D CHD C4C 0.000 5.0 1 +F43 sp3_sp3_73 C2D C5D C6D C7D 60.000 10.0 3 +F43 sp3_sp3_82 C1D C2D C5D C6D -60.000 10.0 3 +F43 sp3_sp3_118 C2A C3A CAA CBA 180.000 10.0 3 +F43 sp3_sp3_14 CAA C3A C4A CHB -60.000 10.0 3 +F43 sp2_sp3_43 O8D C7D C6D C5D 180.000 20.0 6 +F43 sp2_sp3_95 OBD CAD C9D C3D 120.000 20.0 6 +F43 sp3_sp3_208 C2D C3D C9D CAD 180.000 10.0 3 +F43 sp2_sp3_35 ND C1D C2D C5D 120.000 20.0 6 +F43 sp3_sp3_59 C5D C2D C3D C9D 60.000 10.0 3 +F43 sp3_sp3_68 C9D C3D C4D CHA -60.000 10.0 3 +F43 sp3_sp3_127 NA C4A CHB C1B 180.000 10.0 3 +F43 sp2_sp3_56 O7A C6A C5A C2A 120.000 20.0 6 +F43 sp2_sp2_15 C5A C6A N8A H8A1 180.000 5.0 2 +F43 sp2_sp2_18 O7A C6A N8A H8A2 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -684,101 +804,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F43 chir_01 C2A C1A C3A C5A positiv -F43 chir_02 C3A C2A C4A CAA negativ -F43 chir_03 C4A NA C3A CHB negativ -F43 chir_04 NB NI C1B C4B positiv -F43 chir_05 C1B NB CHB C2B positiv -F43 chir_06 C2B C1B C3B C8B positiv -F43 chir_07 C3B C2B C4B CAB negativ -F43 chir_08 C4B NB C3B CHC positiv -F43 chir_09 C2C C1C C3C C5C positiv -F43 chir_10 C3C C2C C4C C8C negativ +F43 chir_1 C2A C1A C3A C5A positive +F43 chir_2 C3A C4A C2A CAA positive +F43 chir_3 C4A NA C3A CHB positive +F43 chir_4 C1B NB N5B C2B negative +F43 chir_5 C2B C1B C3B C8B positive +F43 chir_6 C3B C4B C2B CAB positive +F43 chir_7 C2C C1C C3C C5C positive +F43 chir_8 C3C C4C C2C C8C positive +F43 chir_9 C2D C1D C3D C5D positive +F43 chir_10 C3D C4D C2D C9D positive +F43 chir_11 C4D ND C3D CHA negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F43 plan-1 NA 0.020 -F43 plan-1 NI 0.020 -F43 plan-1 C1A 0.020 -F43 plan-1 C4A 0.020 -F43 plan-2 C1A 0.020 -F43 plan-2 NA 0.020 -F43 plan-2 CHA 0.020 -F43 plan-2 C2A 0.020 -F43 plan-3 C6A 0.020 -F43 plan-3 C5A 0.020 -F43 plan-3 O7A 0.020 -F43 plan-3 N8A 0.020 -F43 plan-3 HN82 0.020 -F43 plan-3 HN81 0.020 -F43 plan-4 N8A 0.020 -F43 plan-4 C6A 0.020 -F43 plan-4 HN81 0.020 -F43 plan-4 HN82 0.020 -F43 plan-5 CCA 0.020 -F43 plan-5 CBA 0.020 -F43 plan-5 ODA 0.020 -F43 plan-5 OEA 0.020 -F43 plan-6 N5B 0.020 -F43 plan-6 C1B 0.020 -F43 plan-6 C6B 0.020 -F43 plan-6 HN5 0.020 -F43 plan-7 C6B 0.020 -F43 plan-7 N5B 0.020 -F43 plan-7 O7B 0.020 -F43 plan-7 C8B 0.020 -F43 plan-7 HN5 0.020 -F43 plan-8 CCB 0.020 -F43 plan-8 CBB 0.020 -F43 plan-8 ODB 0.020 -F43 plan-8 OEB 0.020 -F43 plan-9 NC 0.020 -F43 plan-9 NI 0.020 -F43 plan-9 C1C 0.020 -F43 plan-9 C4C 0.020 -F43 plan-10 CHC 0.020 -F43 plan-10 C4B 0.020 -F43 plan-10 C1C 0.020 -F43 plan-10 HHC 0.020 -F43 plan-11 C1C 0.020 -F43 plan-11 NC 0.020 -F43 plan-11 CHC 0.020 -F43 plan-11 C2C 0.020 -F43 plan-11 HHC 0.020 -F43 plan-12 C4C 0.020 -F43 plan-12 NC 0.020 -F43 plan-12 C3C 0.020 -F43 plan-12 CHD 0.020 -F43 plan-13 C6C 0.020 -F43 plan-13 C5C 0.020 -F43 plan-13 O7C 0.020 -F43 plan-13 O8C 0.020 -F43 plan-14 CAC 0.020 -F43 plan-14 C9C 0.020 -F43 plan-14 OBC 0.020 -F43 plan-14 OCC 0.020 -F43 plan-15 ND 0.020 -F43 plan-15 NI 0.020 -F43 plan-15 C1D 0.020 -F43 plan-15 C4D 0.020 -F43 plan-15 C2D 0.020 -F43 plan-15 C3D 0.020 -F43 plan-15 CHD 0.020 -F43 plan-15 C5D 0.020 -F43 plan-15 C9D 0.020 -F43 plan-15 CHA 0.020 -F43 plan-16 CHD 0.020 -F43 plan-16 C4C 0.020 -F43 plan-16 C1D 0.020 -F43 plan-16 C7D 0.020 -F43 plan-17 C7D 0.020 -F43 plan-17 CHD 0.020 -F43 plan-17 C6D 0.020 -F43 plan-17 O8D 0.020 -F43 plan-18 CAD 0.020 -F43 plan-18 C9D 0.020 -F43 plan-18 OBD 0.020 -F43 plan-18 OCD 0.020 +F43 plan-1 C1A 0.020 +F43 plan-1 C2A 0.020 +F43 plan-1 CHA 0.020 +F43 plan-1 NA 0.020 +F43 plan-2 C5A 0.020 +F43 plan-2 C6A 0.020 +F43 plan-2 N8A 0.020 +F43 plan-2 O7A 0.020 +F43 plan-3 C6A 0.020 +F43 plan-3 H8A1 0.020 +F43 plan-3 H8A2 0.020 +F43 plan-3 N8A 0.020 +F43 plan-4 CBA 0.020 +F43 plan-4 CCA 0.020 +F43 plan-4 ODA 0.020 +F43 plan-4 OEA 0.020 +F43 plan-5 C3B 0.020 +F43 plan-5 C4B 0.020 +F43 plan-5 CHC 0.020 +F43 plan-5 NB 0.020 +F43 plan-6 C1B 0.020 +F43 plan-6 C6B 0.020 +F43 plan-6 H5B 0.020 +F43 plan-6 N5B 0.020 +F43 plan-7 C6B 0.020 +F43 plan-7 C8B 0.020 +F43 plan-7 N5B 0.020 +F43 plan-7 O7B 0.020 +F43 plan-8 CBB 0.020 +F43 plan-8 CCB 0.020 +F43 plan-8 ODB 0.020 +F43 plan-8 OEB 0.020 +F43 plan-9 C1C 0.020 +F43 plan-9 C4B 0.020 +F43 plan-9 CHC 0.020 +F43 plan-9 HHC 0.020 +F43 plan-10 C1C 0.020 +F43 plan-10 C2C 0.020 +F43 plan-10 CHC 0.020 +F43 plan-10 NC 0.020 +F43 plan-11 C3C 0.020 +F43 plan-11 C4C 0.020 +F43 plan-11 CHD 0.020 +F43 plan-11 NC 0.020 +F43 plan-12 C5C 0.020 +F43 plan-12 C6C 0.020 +F43 plan-12 O7C 0.020 +F43 plan-12 O8C 0.020 +F43 plan-13 C9C 0.020 +F43 plan-13 CAC 0.020 +F43 plan-13 OBC 0.020 +F43 plan-13 OCC 0.020 +F43 plan-14 C1D 0.020 +F43 plan-14 C4C 0.020 +F43 plan-14 C7D 0.020 +F43 plan-14 CHD 0.020 +F43 plan-15 C6D 0.020 +F43 plan-15 C7D 0.020 +F43 plan-15 CHD 0.020 +F43 plan-15 O8D 0.020 +F43 plan-16 C9D 0.020 +F43 plan-16 CAD 0.020 +F43 plan-16 OBD 0.020 +F43 plan-16 OCD 0.020 +F43 plan-17 C1D 0.020 +F43 plan-17 C2D 0.020 +F43 plan-17 CHD 0.020 +F43 plan-17 ND 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F43 ring-1 NA NO +F43 ring-1 C1A NO +F43 ring-1 C2A NO +F43 ring-1 C3A NO +F43 ring-1 C4A NO +F43 ring-2 NB NO +F43 ring-2 C1B NO +F43 ring-2 C2B NO +F43 ring-2 C3B NO +F43 ring-2 C4B NO +F43 ring-3 C1B NO +F43 ring-3 C2B NO +F43 ring-3 N5B NO +F43 ring-3 C6B NO +F43 ring-3 C8B NO +F43 ring-4 NC NO +F43 ring-4 C1C NO +F43 ring-4 C2C NO +F43 ring-4 C3C NO +F43 ring-4 C4C NO +F43 ring-5 ND NO +F43 ring-5 C1D NO +F43 ring-5 C2D NO +F43 ring-5 C3D NO +F43 ring-5 C4D NO +F43 ring-6 CHD NO +F43 ring-6 C5D NO +F43 ring-6 C6D NO +F43 ring-6 C7D NO +F43 ring-6 C1D NO +F43 ring-6 C2D NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F43 acedrg 287 "dictionary generator" +F43 acedrg_database 12 "data source" +F43 rdkit 2019.09.1 "Chemoinformatics tool" +F43 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F43 servalcat 0.4.62 'optimization tool' diff --git a/f/F4S.cif b/f/F4S.cif index 65cd599aee..b405da14ad 100644 --- a/f/F4S.cif +++ b/f/F4S.cif @@ -7,44 +7,246 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F4S F4S 'FE4-S3 CLUSTER ' NON-POLYMER 7 7 . +F4S F4S f4s NON-POLYMER 1 1 '.' data_comp_F4S +_chem_comp.id F4S +_chem_comp.name "FE4-S3 CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 S3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms T-CLUSTER +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2011-04-14 +_chem_comp.pdbx_modified_date 2021-03-01 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 319.575 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code F4S +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 3RGW +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -F4S S1 S S 0 11.471 -0.557 19.033 -F4S FE1 FE FE 0.000 11.619 -1.857 17.156 -F4S S2 S S 0.000 13.752 -1.650 16.420 -F4S FE2 FE FE 0.000 13.630 -1.176 18.647 -F4S S3 S S 0.000 13.749 -3.240 19.581 -F4S FE3 FE FE 0.000 14.768 -3.375 17.536 -F4S FE4 FE FE 0.000 11.489 -2.746 19.668 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +F4S S1 S1 S S 0 1 N N N N N N 11.471 -0.557 19.033 S1 F4S 1 +F4S FE1 FE1 FE FE 0 0 N N N N N N 11.619 -1.857 17.156 FE1 F4S 2 +F4S S2 S2 S S 0 1 N N N N N N 13.752 -1.650 16.420 S2 F4S 3 +F4S FE2 FE2 FE FE 0 0 N N N N N N 13.630 -1.176 18.647 FE2 F4S 4 +F4S S3 S3 S S 0 1 N N N N N N 13.749 -3.240 19.581 S3 F4S 5 +F4S FE3 FE3 FE FE 0 0 N N N N N N 14.768 -3.375 17.536 FE3 F4S 6 +F4S FE4 FE4 FE FE 0 0 N N N N N N 11.489 -2.746 19.668 FE4 F4S 7 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F4S S1 FE1 SING 2.280 0.020 2.280 0.020 -F4S S1 FE2 SING 2.280 0.020 2.280 0.020 -F4S S1 FE4 SING 2.280 0.020 2.280 0.020 -F4S FE1 S2 SING 2.280 0.020 2.280 0.020 -F4S S2 FE2 SING 2.280 0.020 2.280 0.020 -F4S S2 FE3 SING 2.280 0.020 2.280 0.020 -F4S FE2 S3 SING 2.280 0.020 2.280 0.020 -F4S S3 FE3 SING 2.280 0.020 2.280 0.020 -F4S S3 FE4 SING 2.280 0.020 2.280 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +F4S S1 FE1 SING N N 1 2.27 0.04 2.27 0.04 +F4S S1 FE2 SING N N 2 2.27 0.04 2.27 0.04 +F4S S1 FE4 SING N N 3 2.27 0.04 2.27 0.04 +F4S FE1 S2 SING N N 4 2.28 0.04 2.28 0.04 +F4S S2 FE2 SING N N 5 2.27 0.04 2.27 0.04 +F4S S2 FE3 SING N N 6 2.27 0.04 2.27 0.04 +F4S FE2 S3 SING N N 7 2.28 0.04 2.28 0.04 +F4S S3 FE3 SING N N 8 2.28 0.04 2.28 0.04 +F4S S3 FE4 SING N N 9 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +F4S SMILES_CANONICAL CACTVS 3.370 "[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3" +F4S SMILES CACTVS 3.370 "[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3" +F4S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3" +F4S SMILES "OpenEye OEToolkits" 1.7.2 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3" +F4S InChI InChI 1.03 InChI=1S/4Fe.3S +F4S InChIKey InChI 1.03 QQACTBFBZNWJMV-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +F4S 'Create component' 2011-04-14 RCSB +F4S 'Modify synonyms' 2011-05-21 RCSB +F4S 'Modify descriptor' 2011-06-04 RCSB +F4S 'Modify synonyms' 2021-03-01 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id F4S +_pdbx_chem_comp_synonyms.name T-CLUSTER +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id F4S +_pdbe_chem_comp_synonyms.name T-CLUSTER +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +F4S S1 S -1.714 0.430 1 +F4S FE1 Fe 1.287 1.928 2 +F4S S2 S 1.286 0.428 3 +F4S FE2 Fe -0.214 0.429 4 +F4S S3 S -0.215 -1.071 5 +F4S FE3 Fe 1.285 -1.072 6 +F4S FE4 Fe -1.715 -1.070 7 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +F4S S1 FE1 SINGLE BEGINDASH 1 +F4S S1 FE2 SINGLE NONE 2 +F4S S1 FE4 SINGLE NONE 3 +F4S S2 FE1 SINGLE BEGINDASH 4 +F4S S2 FE2 SINGLE NONE 5 +F4S S2 FE3 SINGLE NONE 6 +F4S FE2 S3 SINGLE NONE 7 +F4S S3 FE3 SINGLE BEGINDASH 8 +F4S S3 FE4 SINGLE NONE 9 + +_pdbe_chem_comp_substructure.comp_id F4S +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles '[Fe]1[S@]2[Fe][S@]3[Fe][S@@]1[Fe]23' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.3S +_pdbe_chem_comp_substructure.substructure_inchikeys QQACTBFBZNWJMV-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +F4S S1 S1 1 +F4S FE1 S1 1 +F4S S2 S1 1 +F4S FE2 S1 1 +F4S S3 S1 1 +F4S FE3 S1 1 +F4S FE4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id F4S +_pdbe_chem_comp_rdkit_properties.exactmw 319.656 +_pdbe_chem_comp_rdkit_properties.amw 319.581 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 65.700 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.935 +_pdbe_chem_comp_rdkit_properties.CrippenMR 22.773 +_pdbe_chem_comp_rdkit_properties.chi0v 9.505 +_pdbe_chem_comp_rdkit_properties.chi1v 16.068 +_pdbe_chem_comp_rdkit_properties.chi2v 76.500 +_pdbe_chem_comp_rdkit_properties.chi3v 76.500 +_pdbe_chem_comp_rdkit_properties.chi4v 128.335 +_pdbe_chem_comp_rdkit_properties.chi0n 2.639 +_pdbe_chem_comp_rdkit_properties.chi1n 1.299 +_pdbe_chem_comp_rdkit_properties.chi2n 0.500 +_pdbe_chem_comp_rdkit_properties.chi3n 0.500 +_pdbe_chem_comp_rdkit_properties.chi4n 0.272 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.128 +_pdbe_chem_comp_rdkit_properties.kappa1 5.737 +_pdbe_chem_comp_rdkit_properties.kappa2 1.835 +_pdbe_chem_comp_rdkit_properties.kappa3 0.630 +_pdbe_chem_comp_rdkit_properties.Phi 1.504 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +F4S UniChem PDBe F4S +F4S UniChem PDBe SF3 +F4S UniChem PDBe VV2 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +F4S S1 -1.511 -0.098 0.683 ETKDGv3 1 +F4S FE1 -0.098 1.858 -0.346 ETKDGv3 2 +F4S S2 1.042 0.139 1.278 ETKDGv3 3 +F4S FE2 0.397 -0.644 -1.434 ETKDGv3 4 +F4S S3 0.291 0.294 -1.378 ETKDGv3 5 +F4S FE3 1.514 -0.622 0.962 ETKDGv3 6 +F4S FE4 -1.636 -0.927 0.235 ETKDGv3 7 loop_ _chem_comp_angle.comp_id @@ -53,18 +255,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F4S FE1 S1 FE2 69.600 3.00 -F4S FE1 S1 FE4 71.480 3.00 -F4S FE2 S1 FE4 77.200 3.00 -F4S S1 FE1 S2 106.000 3.00 -F4S FE1 S2 FE2 69.600 3.00 -F4S FE1 S2 FE3 101.000 3.00 -F4S FE2 S2 FE3 72.800 3.00 -F4S S1 FE2 S2 105.800 3.00 -F4S S1 FE2 S3 103.100 3.00 -F4S S2 FE2 S3 102.100 3.00 -F4S FE2 S3 FE3 73.100 3.00 -F4S FE2 S3 FE4 76.700 3.00 -F4S FE3 S3 FE4 118.700 3.00 -F4S S2 FE3 S3 101.100 3.00 -F4S S1 FE4 S3 101.700 3.00 +F4S S1 FE1 S2 109.495 7.609 +F4S S1 FE2 S2 109.495 7.609 +F4S S1 FE2 S3 109.495 7.609 +F4S S2 FE2 S3 109.495 7.609 +F4S S2 FE3 S3 109.495 7.609 +F4S S1 FE4 S3 109.495 7.609 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F4S servalcat 0.4.62 'optimization tool' diff --git a/f/F5I.cif b/f/F5I.cif new file mode 100644 index 0000000000..8432151c94 --- /dev/null +++ b/f/F5I.cif @@ -0,0 +1,208 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F5I F5I "cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)" NON-POLYMER 24 12 . + +data_comp_F5I + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F5I RH1 RH1 RH RH 4.00 41.452 -8.922 0.422 +F5I RH2 RH2 RH RH 4.00 40.098 -10.625 1.759 +F5I C2 C2 C CH3 0 38.382 -6.960 3.171 +F5I O2 O2 O OC -1 39.091 -9.235 2.940 +F5I C4 C4 C CH3 0 37.938 -10.263 -1.953 +F5I O4 O4 O O -1 41.091 -12.097 0.671 +F5I O1 O1 O OC -1 40.434 -7.594 2.111 +F5I O3 O3 O O -1 42.480 -10.162 -1.211 +F5I O5 O5 O O -1 41.580 -10.744 3.213 +F5I O6 O6 O O -1 43.406 -8.920 1.625 +F5I O7 O7 O OC -1 39.549 -8.877 -0.849 +F5I O8 O8 O OC -1 38.561 -10.549 0.343 +F5I C1 C1 C CH1 0 39.085 -7.950 2.349 +F5I C3 C3 C CH1 0 39.005 -10.179 -0.951 +F5I H1 H1 H H 0 38.400 -6.099 2.723 +F5I H2 H2 H H 0 38.821 -6.887 4.034 +F5I H3 H3 H H 0 37.461 -7.241 3.296 +F5I H4 H4 H H 0 38.291 -10.010 -2.821 +F5I H5 H5 H H 0 37.217 -9.661 -1.707 +F5I H6 H6 H H 0 37.603 -11.173 -1.991 +F5I H7 H7 H H 0 40.511 -12.637 0.321 +F5I H8 H8 H H 0 41.999 -10.146 -1.931 +F5I H9 H9 H H 0 41.217 -10.898 3.984 +F5I H10 H10 H H 0 43.244 -8.671 2.439 +F5I H11 H11 H H 0 38.623 -8.008 1.495 +F5I H12 H12 H H 0 39.716 -10.787 -1.221 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F5I C2 C(CHOO)(H)3 +F5I O2 O(CCHO) +F5I C4 C(CHOO)(H)3 +F5I O4 O(H) +F5I O1 O(CCHO) +F5I O3 O(H) +F5I O5 O(H) +F5I O6 O(H) +F5I O7 O(CCHO) +F5I O8 O(CCHO) +F5I C1 C(CH3)(H)(O)2 +F5I C3 C(CH3)(H)(O)2 +F5I H1 H(CCHH) +F5I H2 H(CCHH) +F5I H3 H(CCHH) +F5I H4 H(CCHH) +F5I H5 H(CCHH) +F5I H6 H(CCHH) +F5I H7 H(O) +F5I H8 H(O) +F5I H9 H(O) +F5I H10 H(O) +F5I H11 H(CCOO) +F5I H12 H(CCOO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F5I O7 RH1 SING n 2.29 0.16 2.29 0.16 +F5I O3 RH1 SING n 2.29 0.16 2.29 0.16 +F5I O8 RH2 SING n 2.08 0.05 2.08 0.05 +F5I O4 RH2 SING n 2.08 0.05 2.08 0.05 +F5I RH1 O1 SING n 2.29 0.16 2.29 0.16 +F5I RH1 O6 SING n 2.29 0.16 2.29 0.16 +F5I RH2 O2 SING n 2.08 0.05 2.08 0.05 +F5I RH2 O5 SING n 2.08 0.05 2.08 0.05 +F5I C4 C3 SINGLE n 1.467 0.0200 1.467 0.0200 +F5I O7 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +F5I O8 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +F5I O1 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F5I O2 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F5I C2 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +F5I C2 H1 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C2 H2 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C2 H3 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C4 H4 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C4 H5 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I C4 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +F5I O4 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +F5I O3 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +F5I O5 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +F5I O6 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +F5I C1 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +F5I C3 H12 SINGLE n 1.092 0.0100 0.973 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F5I RH1 O7 C3 109.47 5.0 +F5I RH1 O3 H8 109.47 5.0 +F5I RH1 O1 C1 109.47 5.0 +F5I RH1 O6 H10 109.47 5.0 +F5I RH2 O8 C3 109.47 5.0 +F5I RH2 O4 H7 109.47 5.0 +F5I RH2 O2 C1 109.47 5.0 +F5I RH2 O5 H9 109.47 5.0 +F5I C1 C2 H1 109.125 3.00 +F5I C1 C2 H2 109.125 3.00 +F5I C1 C2 H3 109.125 3.00 +F5I H1 C2 H2 109.512 1.50 +F5I H1 C2 H3 109.512 1.50 +F5I H2 C2 H3 109.512 1.50 +F5I C3 C4 H4 109.125 3.00 +F5I C3 C4 H5 109.125 3.00 +F5I C3 C4 H6 109.125 3.00 +F5I H4 C4 H5 109.512 1.50 +F5I H4 C4 H6 109.512 1.50 +F5I H5 C4 H6 109.512 1.50 +F5I O1 C1 O2 107.236 3.00 +F5I O1 C1 C2 113.213 3.00 +F5I O1 C1 H11 109.287 3.00 +F5I O2 C1 C2 113.213 3.00 +F5I O2 C1 H11 109.287 3.00 +F5I C2 C1 H11 109.125 3.00 +F5I C4 C3 O7 113.213 3.00 +F5I C4 C3 O8 113.213 3.00 +F5I C4 C3 H12 109.125 3.00 +F5I O7 C3 O8 107.236 3.00 +F5I O7 C3 H12 109.287 3.00 +F5I O8 C3 H12 109.287 3.00 +F5I O7 RH1 O3 90.0 5.0 +F5I O7 RH1 O1 90.0 5.0 +F5I O7 RH1 O6 180.0 5.0 +F5I O3 RH1 O1 180.0 5.0 +F5I O3 RH1 O6 90.0 5.0 +F5I O1 RH1 O6 90.0 5.0 +F5I O4 RH2 O2 180.0 5.0 +F5I O4 RH2 O8 90.0 5.0 +F5I O4 RH2 O5 90.0 5.0 +F5I O2 RH2 O8 90.0 5.0 +F5I O2 RH2 O5 90.0 5.0 +F5I O8 RH2 O5 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F5I sp3_sp3_13 O1 C1 C2 H1 60.000 10.0 3 +F5I sp3_sp3_4 O7 C3 C4 H4 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F5I chir_1 C1 O1 O2 C2 both +F5I chir_2 C3 O7 O8 C4 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F5I acedrg 289 "dictionary generator" +F5I acedrg_database 12 "data source" +F5I rdkit 2019.09.1 "Chemoinformatics tool" +F5I servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F5I servalcat 0.4.62 'optimization tool' diff --git a/f/F5T.cif b/f/F5T.cif new file mode 100644 index 0000000000..c09663849a --- /dev/null +++ b/f/F5T.cif @@ -0,0 +1,236 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F5T F5T "cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II)" NON-POLYMER 28 17 . + +data_comp_F5T + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F5T RH1 RH1 RH RH 4.00 12.247 4.510 19.785 +F5T RH2 RH2 RH RH 4.00 10.978 6.310 20.762 +F5T O1 O1 O OC -1 13.583 4.672 21.639 +F5T O2 O2 O OC -1 12.299 6.374 22.421 +F5T O3 O3 O O -1 11.026 4.187 17.838 +F5T O4 O4 O O -1 9.559 6.390 19.225 +F5T O0 O0 O OC -1 10.877 3.093 20.886 +F5T O9 O9 O OC -1 9.751 4.884 21.750 +F5T O7 O7 O OC -1 13.482 6.056 18.763 +F5T O8 O8 O OC -1 12.192 7.691 19.697 +F5T C1 C1 C CH1 0 13.629 6.006 22.106 +F5T C2 C2 C CH3 0 14.539 6.168 23.244 +F5T C3 C3 C CH1 0 12.660 7.170 18.465 +F5T C4 C4 C CH3 0 13.356 8.178 17.660 +F5T C5 C5 C CH1 0 10.425 3.685 22.091 +F5T C6 C6 C CT 0 9.583 2.777 22.876 +F5T F1 F1 F F 0 10.240 1.650 23.172 +F5T F2 F2 F F 0 9.205 3.349 24.026 +F5T F3 F3 F F 0 8.477 2.444 22.199 +F5T H1 H1 H H 0 10.199 4.027 18.038 +F5T H2 H2 H H 0 8.797 6.100 19.519 +F5T H3 H3 H H 0 13.948 6.574 21.385 +F5T H4 H4 H H 0 15.437 5.914 22.977 +F5T H5 H5 H H 0 14.244 5.602 23.976 +F5T H6 H6 H H 0 14.535 7.097 23.529 +F5T H7 H7 H H 0 11.895 6.855 17.954 +F5T H8 H8 H H 0 13.637 7.781 16.819 +F5T H9 H9 H H 0 14.134 8.497 18.145 +F5T H10 H10 H H 0 12.755 8.920 17.484 +F5T H11 H11 H H 0 11.200 3.912 22.633 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F5T O1 O(CCHO) +F5T O2 O(CCHO) +F5T O3 O(H) +F5T O4 O(H) +F5T O0 O(CCHO) +F5T O9 O(CCHO) +F5T O7 O(CCHO) +F5T O8 O(CCHO) +F5T C1 C(CH3)(H)(O)2 +F5T C2 C(CHOO)(H)3 +F5T C3 C(CH3)(H)(O)2 +F5T C4 C(CHOO)(H)3 +F5T C5 C(CF3)(H)(O)2 +F5T C6 C(CHOO)(F)3 +F5T F1 F(CCFF) +F5T F2 F(CCFF) +F5T F3 F(CCFF) +F5T H1 H(O) +F5T H2 H(O) +F5T H3 H(CCOO) +F5T H4 H(CCHH) +F5T H5 H(CCHH) +F5T H6 H(CCHH) +F5T H7 H(CCOO) +F5T H8 H(CCHH) +F5T H9 H(CCHH) +F5T H10 H(CCHH) +F5T H11 H(CCOO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F5T O3 RH1 SING n 2.29 0.16 2.29 0.16 +F5T O7 RH1 SING n 2.29 0.16 2.29 0.16 +F5T O4 RH2 SING n 2.09 0.08 2.09 0.08 +F5T O8 RH2 SING n 2.09 0.08 2.09 0.08 +F5T RH1 O0 SING n 2.29 0.16 2.29 0.16 +F5T RH1 O1 SING n 2.29 0.16 2.29 0.16 +F5T RH2 O9 SING n 2.09 0.08 2.09 0.08 +F5T RH2 O2 SING n 2.09 0.08 2.09 0.08 +F5T C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 +F5T O7 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T O8 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T O0 C5 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T O1 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T O9 C5 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T C5 C6 SINGLE n 1.467 0.0200 1.467 0.0200 +F5T C6 F3 SINGLE n 1.338 0.0127 1.338 0.0127 +F5T O2 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +F5T C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +F5T C6 F1 SINGLE n 1.338 0.0127 1.338 0.0127 +F5T C6 F2 SINGLE n 1.338 0.0127 1.338 0.0127 +F5T O3 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +F5T O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +F5T C1 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +F5T C2 H4 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C2 H5 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C2 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C3 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +F5T C4 H8 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C4 H9 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C4 H10 SINGLE n 1.092 0.0100 0.971 0.0142 +F5T C5 H11 SINGLE n 1.092 0.0100 0.973 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F5T RH1 O3 H1 109.47 5.0 +F5T RH1 O7 C3 109.47 5.0 +F5T RH1 O0 C5 109.47 5.0 +F5T RH1 O1 C1 109.47 5.0 +F5T RH2 O4 H2 109.47 5.0 +F5T RH2 O8 C3 109.47 5.0 +F5T RH2 O9 C5 109.47 5.0 +F5T RH2 O2 C1 109.47 5.0 +F5T O1 C1 O2 107.236 3.00 +F5T O1 C1 C2 113.213 3.00 +F5T O1 C1 H3 109.287 3.00 +F5T O2 C1 C2 113.213 3.00 +F5T O2 C1 H3 109.287 3.00 +F5T C2 C1 H3 109.125 3.00 +F5T C1 C2 H4 109.125 3.00 +F5T C1 C2 H5 109.125 3.00 +F5T C1 C2 H6 109.125 3.00 +F5T H4 C2 H5 109.512 1.50 +F5T H4 C2 H6 109.512 1.50 +F5T H5 C2 H6 109.512 1.50 +F5T C4 C3 O7 113.213 3.00 +F5T C4 C3 O8 113.213 3.00 +F5T C4 C3 H7 109.125 3.00 +F5T O7 C3 O8 107.236 3.00 +F5T O7 C3 H7 109.287 3.00 +F5T O8 C3 H7 109.287 3.00 +F5T C3 C4 H8 109.125 3.00 +F5T C3 C4 H9 109.125 3.00 +F5T C3 C4 H10 109.125 3.00 +F5T H8 C4 H9 109.512 1.50 +F5T H8 C4 H10 109.512 1.50 +F5T H9 C4 H10 109.512 1.50 +F5T O0 C5 O9 107.236 3.00 +F5T O0 C5 C6 113.213 3.00 +F5T O0 C5 H11 109.287 3.00 +F5T O9 C5 C6 113.213 3.00 +F5T O9 C5 H11 109.287 3.00 +F5T C6 C5 H11 109.125 3.00 +F5T C5 C6 F3 109.450 3.00 +F5T C5 C6 F1 109.450 3.00 +F5T C5 C6 F2 109.450 3.00 +F5T F3 C6 F1 107.269 2.81 +F5T F3 C6 F2 107.269 2.81 +F5T F1 C6 F2 107.269 2.81 +F5T O3 RH1 O7 90.0 5.0 +F5T O3 RH1 O1 180.0 5.0 +F5T O3 RH1 O0 90.0 5.0 +F5T O7 RH1 O1 90.0 5.0 +F5T O7 RH1 O0 180.0 5.0 +F5T O1 RH1 O0 90.0 5.0 +F5T O4 RH2 O8 90.0 5.0 +F5T O4 RH2 O9 90.0 5.0 +F5T O4 RH2 O2 180.0 5.0 +F5T O8 RH2 O9 180.0 5.0 +F5T O8 RH2 O2 90.0 5.0 +F5T O9 RH2 O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F5T sp3_sp3_4 O7 C3 C4 H8 60.000 10.0 3 +F5T sp3_sp3_13 O0 C5 C6 F3 60.000 10.0 3 +F5T sp3_sp3_22 O1 C1 C2 H4 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F5T chir_1 C1 O1 O2 C2 both +F5T chir_2 C3 O7 O8 C4 both +F5T chir_3 C5 O0 O9 C6 both +F5T chir_4 C6 F3 F1 F2 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F5T acedrg 289 "dictionary generator" +F5T acedrg_database 12 "data source" +F5T rdkit 2019.09.1 "Chemoinformatics tool" +F5T servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F5T servalcat 0.4.62 'optimization tool' diff --git a/f/F6C.cif b/f/F6C.cif new file mode 100644 index 0000000000..5b7f62579d --- /dev/null +++ b/f/F6C.cif @@ -0,0 +1,967 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +F6C F6C "Chlorophyll F" NON-POLYMER 133 65 . + +data_comp_F6C + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F6C MG MG MG MG 2.00 1.363 3.351 -8.121 +F6C CAA CAA C CH2 0 -0.262 6.767 -3.641 +F6C CAB CAB C C1 0 6.466 3.680 -10.463 +F6C CAC CAC C CH2 0 0.314 -1.282 -11.336 +F6C CAD CAD C CR5 0 -3.359 3.494 -5.823 +F6C NA NA N NRD5 -1 1.174 4.925 -6.571 +F6C CBA CBA C CH2 0 -0.325 5.885 -2.394 +F6C CBB CBB C C2 0 7.663 4.139 -10.735 +F6C CBC CBC C CH3 0 0.438 -2.526 -10.467 +F6C CBD CBD C CH1 0 -2.491 4.635 -5.285 +F6C NB NB N NRD5 0 3.340 3.867 -8.489 +F6C OBD OBD O O 0 -4.509 3.304 -5.454 +F6C CGA CGA C C 0 1.011 5.587 -1.772 +F6C CGD CGD C C 0 -3.158 5.948 -5.684 +F6C ND ND N NRD5 0 -0.500 2.687 -7.722 +F6C CED CED C CH3 0 -4.314 7.867 -4.812 +F6C CHA CHA C CR5 0 -1.140 4.443 -5.923 +F6C CHB CHB C C1 0 3.453 5.727 -6.875 +F6C CHC CHC C C1 0 3.763 2.186 -10.228 +F6C CHD CHD C C1 0 -0.766 0.798 -9.249 +F6C CMA CMA C CH3 0 2.698 7.497 -4.385 +F6C CMB CMB C C1 0 6.245 6.123 -8.148 +F6C CMC CMC C CH3 0 3.271 -0.382 -11.974 +F6C CMD CMD C CH3 0 -3.743 0.821 -7.987 +F6C OMB OMB O O 0 7.346 6.306 -8.615 +F6C C1 C1 C CH2 0 2.895 4.011 -1.974 +F6C C1A C1A C CR5 0 0.110 5.183 -5.717 +F6C C1B C1B C CR5 0 4.016 4.938 -7.924 +F6C C1C C1C C CR5 0 2.575 1.425 -10.269 +F6C C1D C1D C CR5 0 -1.275 1.672 -8.282 +F6C O1A O1A O O 0 1.528 6.244 -0.897 +F6C O1D O1D O O 0 -3.191 6.359 -6.814 +F6C C2 C2 C C1 0 3.178 2.705 -2.656 +F6C C2A C2A C CR5 0 0.518 6.179 -4.789 +F6C C2B C2B C CR5 0 5.271 5.073 -8.522 +F6C C2C C2C C CR5 0 2.321 0.300 -11.022 +F6C C2D C2D C CR5 0 -2.564 1.698 -7.715 +F6C O2A O2A O O 0 1.564 4.478 -2.317 +F6C O2D O2D O O 0 -3.704 6.564 -4.619 +F6C C3 C3 C C 0 4.352 2.091 -2.875 +F6C C3A C3A C CR5 0 1.850 6.488 -5.118 +F6C C3B C3B C CR5 0 5.375 4.028 -9.518 +F6C C3C C3C C CR5 0 1.036 -0.093 -10.753 +F6C C3D C3D C CR55 0 -2.546 2.767 -6.801 +F6C C4 C4 C CH3 0 5.732 2.604 -2.516 +F6C C4A C4A C CR5 0 2.208 5.721 -6.205 +F6C C4B C4B C CR5 0 4.170 3.320 -9.459 +F6C C4C C4C C CR5 0 0.520 0.794 -9.830 +F6C C4D C4D C CR55 0 -1.266 3.329 -6.855 +F6C C5 C5 C CH2 0 4.351 0.722 -3.536 +F6C C6 C6 C CH2 0 4.429 0.716 -5.074 +F6C C7 C7 C CH2 0 5.703 0.123 -5.728 +F6C C8 C8 C CH1 0 5.522 -0.438 -7.182 +F6C C9 C9 C CH3 0 6.329 0.379 -8.216 +F6C C10 C10 C CH2 0 5.764 -1.976 -7.353 +F6C C11 C11 C CH2 0 4.676 -2.741 -8.136 +F6C C12 C12 C CH2 0 5.126 -4.057 -8.802 +F6C C13 C13 C CH1 0 3.975 -4.978 -9.320 +F6C C14 C14 C CH3 0 3.694 -4.763 -10.825 +F6C C15 C15 C CH2 0 4.148 -6.490 -8.976 +F6C NC NC N NRD5 -1 1.472 1.722 -9.539 +F6C C16 C16 C CH2 0 3.442 -6.953 -7.688 +F6C C17 C17 C CH2 0 3.497 -8.469 -7.393 +F6C C18 C18 C CH1 0 4.185 -8.919 -6.072 +F6C C19 C19 C CH3 0 5.286 -9.973 -6.304 +F6C C20 C20 C CH3 0 3.175 -9.398 -5.009 +F6C H1 H1 H H 0 0.120 7.634 -3.388 +F6C H2 H2 H H 0 -1.175 6.958 -3.934 +F6C H3 H3 H H 0 6.285 2.946 -11.027 +F6C H4 H4 H H 0 -0.640 -1.063 -11.443 +F6C H5 H5 H H 0 0.670 -1.482 -12.232 +F6C H6 H6 H H 0 -0.764 5.036 -2.632 +F6C H7 H7 H H 0 -0.894 6.330 -1.725 +F6C H8 H8 H H 0 8.180 3.727 -11.408 +F6C H9 H9 H H 0 8.013 4.874 -10.265 +F6C H10 H10 H H 0 -0.010 -3.275 -10.902 +F6C H11 H11 H H 0 0.022 -2.361 -9.601 +F6C H12 H12 H H 0 1.379 -2.740 -10.337 +F6C H13 H13 H H 0 -2.396 4.600 -4.304 +F6C H14 H14 H H 0 -3.650 8.487 -5.156 +F6C H15 H15 H H 0 -4.652 8.194 -3.963 +F6C H16 H16 H H 0 -5.046 7.791 -5.445 +F6C H17 H17 H H 0 4.041 6.394 -6.555 +F6C H18 H18 H H 0 4.421 1.878 -10.832 +F6C H19 H19 H H 0 -1.367 0.128 -9.541 +F6C H20 H20 H H 0 3.638 7.298 -4.509 +F6C H21 H21 H H 0 2.503 7.470 -3.435 +F6C H22 H22 H H 0 2.511 8.387 -4.725 +F6C H23 H23 H H 0 5.986 6.719 -7.471 +F6C H24 H24 H H 0 3.079 -1.333 -12.015 +F6C H25 H25 H H 0 4.185 -0.266 -11.671 +F6C H26 H26 H H 0 3.175 0.003 -12.860 +F6C H27 H27 H H 0 -4.320 0.800 -7.205 +F6C H28 H28 H H 0 -3.439 -0.080 -8.189 +F6C H29 H29 H H 0 -4.240 1.172 -8.745 +F6C H30 H30 H H 0 3.553 4.685 -2.253 +F6C H31 H31 H H 0 2.959 3.897 -1.001 +F6C H32 H32 H H 0 2.402 2.262 -2.963 +F6C H33 H33 H H 0 5.674 3.476 -2.102 +F6C H34 H34 H H 0 6.273 2.674 -3.319 +F6C H35 H35 H H 0 6.158 1.991 -1.898 +F6C H36 H36 H H 0 3.533 0.252 -3.280 +F6C H37 H37 H H 0 5.097 0.199 -3.182 +F6C H38 H38 H H 0 4.322 1.640 -5.391 +F6C H39 H39 H H 0 3.645 0.213 -5.388 +F6C H40 H40 H H 0 6.042 -0.595 -5.150 +F6C H41 H41 H H 0 6.389 0.826 -5.739 +F6C H42 H42 H H 0 4.563 -0.298 -7.407 +F6C H43 H43 H H 0 6.152 0.045 -9.112 +F6C H44 H44 H H 0 7.280 0.299 -8.026 +F6C H45 H45 H H 0 6.071 1.316 -8.169 +F6C H46 H46 H H 0 5.835 -2.390 -6.465 +F6C H47 H47 H H 0 6.627 -2.115 -7.802 +F6C H48 H48 H H 0 4.314 -2.153 -8.836 +F6C H49 H49 H H 0 3.940 -2.938 -7.515 +F6C H50 H50 H H 0 5.666 -4.558 -8.152 +F6C H51 H51 H H 0 5.717 -3.830 -9.553 +F6C H52 H52 H H 0 3.153 -4.691 -8.839 +F6C H53 H53 H H 0 2.934 -5.305 -11.100 +F6C H54 H54 H H 0 4.475 -5.019 -11.345 +F6C H55 H55 H H 0 3.492 -3.826 -10.991 +F6C H56 H56 H H 0 5.106 -6.693 -8.892 +F6C H57 H57 H H 0 3.804 -7.031 -9.721 +F6C H58 H58 H H 0 2.496 -6.693 -7.745 +F6C H59 H59 H H 0 3.826 -6.458 -6.931 +F6C H60 H60 H H 0 3.950 -8.910 -8.146 +F6C H61 H61 H H 0 2.573 -8.801 -7.392 +F6C H62 H62 H H 0 4.642 -8.129 -5.684 +F6C H63 H63 H H 0 5.710 -10.199 -5.458 +F6C H64 H64 H H 0 5.956 -9.615 -6.911 +F6C H65 H65 H H 0 4.896 -10.775 -6.694 +F6C H66 H66 H H 0 2.697 -10.178 -5.338 +F6C H67 H67 H H 0 2.539 -8.687 -4.822 +F6C H68 H68 H H 0 3.645 -9.629 -4.189 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F6C CAA C(C[5a]C[5a]2)(CCHH)(H)2 +F6C CAB C(C[5a]C[5a]2)(CHH)(H) +F6C CAC C(C[5a]C[5a]2)(CH3)(H)2 +F6C CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +F6C NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +F6C CBA C(CC[5a]HH)(COO)(H)2 +F6C CBB C(CC[5a]H)(H)2 +F6C CBC C(CC[5a]HH)(H)3 +F6C CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +F6C NB N[5a](C[5a]C[5a]C)2{2|C<3>} +F6C OBD O(C[5]C[5,5a]C[5]) +F6C CGA C(CCHH)(OC)(O) +F6C CGD C(C[5]C[5]2H)(OC)(O) +F6C ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +F6C CED C(OC)(H)3 +F6C CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +F6C CHB C(C[5a]C[5a]N[5a])2(H) +F6C CHC C(C[5a]C[5a]N[5a])2(H) +F6C CHD C(C[5a]C[5a]N[5a])2(H) +F6C CMA C(C[5a]C[5a]2)(H)3 +F6C CMB C(C[5a]C[5a]2)(H)(O) +F6C CMC C(C[5a]C[5a]2)(H)3 +F6C CMD C(C[5a]C[5,5a]C[5a])(H)3 +F6C OMB O(CC[5a]H) +F6C C1 C(CCH)(OC)(H)2 +F6C C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +F6C C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +F6C C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F6C C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +F6C O1A O(CCO) +F6C O1D O(CC[5]O) +F6C C2 C(CHHO)(CCC)(H) +F6C C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +F6C C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +F6C C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +F6C C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +F6C O2A O(CCHH)(CCO) +F6C O2D O(CC[5]O)(CH3) +F6C C3 C(CCHH)(CH3)(CCH) +F6C C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +F6C C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +F6C C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +F6C C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +F6C C4 C(CCC)(H)3 +F6C C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F6C C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +F6C C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +F6C C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +F6C C5 C(CCHH)(CCC)(H)2 +F6C C6 C(CCHH)2(H)2 +F6C C7 C(CCCH)(CCHH)(H)2 +F6C C8 C(CCHH)2(CH3)(H) +F6C C9 C(CCCH)(H)3 +F6C C10 C(CCCH)(CCHH)(H)2 +F6C C11 C(CCHH)2(H)2 +F6C C12 C(CCCH)(CCHH)(H)2 +F6C C13 C(CCHH)2(CH3)(H) +F6C C14 C(CCCH)(H)3 +F6C C15 C(CCCH)(CCHH)(H)2 +F6C NC N[5a](C[5a]C[5a]C)2{2|C<4>} +F6C C16 C(CCHH)2(H)2 +F6C C17 C(CCCH)(CCHH)(H)2 +F6C C18 C(CCHH)(CH3)2(H) +F6C C19 C(CCCH)(H)3 +F6C C20 C(CCCH)(H)3 +F6C H1 H(CC[5a]CH) +F6C H2 H(CC[5a]CH) +F6C H3 H(CC[5a]C) +F6C H4 H(CC[5a]CH) +F6C H5 H(CC[5a]CH) +F6C H6 H(CCCH) +F6C H7 H(CCCH) +F6C H8 H(CCH) +F6C H9 H(CCH) +F6C H10 H(CCHH) +F6C H11 H(CCHH) +F6C H12 H(CCHH) +F6C H13 H(C[5]C[5]2C) +F6C H14 H(CHHO) +F6C H15 H(CHHO) +F6C H16 H(CHHO) +F6C H17 H(CC[5a]2) +F6C H18 H(CC[5a]2) +F6C H19 H(CC[5a]2) +F6C H20 H(CC[5a]HH) +F6C H21 H(CC[5a]HH) +F6C H22 H(CC[5a]HH) +F6C H23 H(CC[5a]O) +F6C H24 H(CC[5a]HH) +F6C H25 H(CC[5a]HH) +F6C H26 H(CC[5a]HH) +F6C H27 H(CC[5a]HH) +F6C H28 H(CC[5a]HH) +F6C H29 H(CC[5a]HH) +F6C H30 H(CCHO) +F6C H31 H(CCHO) +F6C H32 H(CCC) +F6C H33 H(CCHH) +F6C H34 H(CCHH) +F6C H35 H(CCHH) +F6C H36 H(CCCH) +F6C H37 H(CCCH) +F6C H38 H(CCCH) +F6C H39 H(CCCH) +F6C H40 H(CCCH) +F6C H41 H(CCCH) +F6C H42 H(CC3) +F6C H43 H(CCHH) +F6C H44 H(CCHH) +F6C H45 H(CCHH) +F6C H46 H(CCCH) +F6C H47 H(CCCH) +F6C H48 H(CCCH) +F6C H49 H(CCCH) +F6C H50 H(CCCH) +F6C H51 H(CCCH) +F6C H52 H(CC3) +F6C H53 H(CCHH) +F6C H54 H(CCHH) +F6C H55 H(CCHH) +F6C H56 H(CCCH) +F6C H57 H(CCCH) +F6C H58 H(CCCH) +F6C H59 H(CCCH) +F6C H60 H(CCCH) +F6C H61 H(CCCH) +F6C H62 H(CC3) +F6C H63 H(CCHH) +F6C H64 H(CCHH) +F6C H65 H(CCHH) +F6C H66 H(CCHH) +F6C H67 H(CCHH) +F6C H68 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F6C NA MG SING n 2.13 0.09 2.13 0.09 +F6C NB MG SING n 2.13 0.09 2.13 0.09 +F6C ND MG SING n 2.13 0.09 2.13 0.09 +F6C NC MG SING n 2.13 0.09 2.13 0.09 +F6C CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +F6C CAA C2A SINGLE n 1.501 0.0100 1.501 0.0100 +F6C CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +F6C CAB C3B SINGLE n 1.463 0.0148 1.463 0.0148 +F6C CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +F6C CAC C3C SINGLE n 1.502 0.0103 1.502 0.0103 +F6C CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +F6C CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +F6C CAD C3D SINGLE n 1.467 0.0164 1.467 0.0164 +F6C NA C1A SINGLE y 1.385 0.0100 1.385 0.0100 +F6C NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +F6C CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +F6C CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +F6C CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +F6C NB C1B DOUBLE y 1.388 0.0142 1.388 0.0142 +F6C NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +F6C CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +F6C CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +F6C CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +F6C CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +F6C ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +F6C ND C4D DOUBLE y 1.322 0.0200 1.322 0.0200 +F6C CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +F6C CHA C1A DOUBLE n 1.456 0.0115 1.456 0.0115 +F6C CHA C4D SINGLE n 1.462 0.0200 1.462 0.0200 +F6C CHB C1B SINGLE n 1.407 0.0200 1.407 0.0200 +F6C CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +F6C CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +F6C CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +F6C CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +F6C CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +F6C CMA C3A SINGLE n 1.501 0.0106 1.501 0.0106 +F6C CMB OMB DOUBLE n 1.213 0.0100 1.213 0.0100 +F6C CMB C2B SINGLE n 1.448 0.0200 1.448 0.0200 +F6C CMC C2C SINGLE n 1.501 0.0106 1.501 0.0106 +F6C CMD C2D SINGLE n 1.493 0.0100 1.493 0.0100 +F6C C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +F6C C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +F6C C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +F6C C1B C2B SINGLE y 1.388 0.0111 1.388 0.0111 +F6C C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +F6C C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +F6C C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +F6C C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +F6C C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +F6C C2B C3B DOUBLE y 1.415 0.0192 1.415 0.0192 +F6C C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +F6C C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +F6C C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +F6C C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +F6C C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +F6C C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +F6C C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +F6C C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +F6C C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +F6C C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +F6C C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +F6C C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +F6C C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +F6C C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +F6C C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +F6C C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +F6C C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +F6C C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +F6C C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +F6C C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +F6C C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +F6C C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +F6C C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +F6C C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +F6C CAA H1 SINGLE n 1.092 0.0100 0.983 0.0149 +F6C CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 +F6C CAB H3 SINGLE n 1.085 0.0150 0.945 0.0100 +F6C CAC H4 SINGLE n 1.092 0.0100 0.985 0.0107 +F6C CAC H5 SINGLE n 1.092 0.0100 0.985 0.0107 +F6C CBA H6 SINGLE n 1.092 0.0100 0.985 0.0125 +F6C CBA H7 SINGLE n 1.092 0.0100 0.985 0.0125 +F6C CBB H8 SINGLE n 1.085 0.0150 0.943 0.0100 +F6C CBB H9 SINGLE n 1.085 0.0150 0.943 0.0100 +F6C CBC H10 SINGLE n 1.092 0.0100 0.975 0.0134 +F6C CBC H11 SINGLE n 1.092 0.0100 0.975 0.0134 +F6C CBC H12 SINGLE n 1.092 0.0100 0.975 0.0134 +F6C CBD H13 SINGLE n 1.092 0.0100 0.986 0.0145 +F6C CED H14 SINGLE n 1.092 0.0100 0.971 0.0163 +F6C CED H15 SINGLE n 1.092 0.0100 0.971 0.0163 +F6C CED H16 SINGLE n 1.092 0.0100 0.971 0.0163 +F6C CHB H17 SINGLE n 1.085 0.0150 0.948 0.0107 +F6C CHC H18 SINGLE n 1.085 0.0150 0.948 0.0107 +F6C CHD H19 SINGLE n 1.085 0.0150 0.948 0.0107 +F6C CMA H20 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMA H21 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMA H22 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMB H23 SINGLE n 1.085 0.0150 0.944 0.0188 +F6C CMC H24 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +F6C CMD H27 SINGLE n 1.092 0.0100 0.972 0.0113 +F6C CMD H28 SINGLE n 1.092 0.0100 0.972 0.0113 +F6C CMD H29 SINGLE n 1.092 0.0100 0.972 0.0113 +F6C C1 H30 SINGLE n 1.092 0.0100 0.982 0.0200 +F6C C1 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +F6C C2 H32 SINGLE n 1.085 0.0150 0.943 0.0155 +F6C C4 H33 SINGLE n 1.092 0.0100 0.969 0.0191 +F6C C4 H34 SINGLE n 1.092 0.0100 0.969 0.0191 +F6C C4 H35 SINGLE n 1.092 0.0100 0.969 0.0191 +F6C C5 H36 SINGLE n 1.092 0.0100 0.977 0.0121 +F6C C5 H37 SINGLE n 1.092 0.0100 0.977 0.0121 +F6C C6 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +F6C C6 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +F6C C7 H40 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C7 H41 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C8 H42 SINGLE n 1.092 0.0100 0.994 0.0103 +F6C C9 H43 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C9 H44 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C9 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C10 H46 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C10 H47 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C11 H48 SINGLE n 1.092 0.0100 0.982 0.0163 +F6C C11 H49 SINGLE n 1.092 0.0100 0.982 0.0163 +F6C C12 H50 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C12 H51 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C13 H52 SINGLE n 1.092 0.0100 0.994 0.0103 +F6C C14 H53 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C14 H54 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C14 H55 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C15 H56 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C15 H57 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C16 H58 SINGLE n 1.092 0.0100 0.982 0.0163 +F6C C16 H59 SINGLE n 1.092 0.0100 0.982 0.0163 +F6C C17 H60 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C17 H61 SINGLE n 1.092 0.0100 0.982 0.0111 +F6C C18 H62 SINGLE n 1.092 0.0100 0.992 0.0164 +F6C C19 H63 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C19 H64 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C19 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C20 H66 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C20 H67 SINGLE n 1.092 0.0100 0.972 0.0156 +F6C C20 H68 SINGLE n 1.092 0.0100 0.972 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +F6C CBA CAA C2A 114.394 2.00 +F6C CBA CAA H1 108.631 1.50 +F6C CBA CAA H2 108.631 1.50 +F6C C2A CAA H1 109.035 1.50 +F6C C2A CAA H2 109.035 1.50 +F6C H1 CAA H2 107.419 2.31 +F6C CBB CAB C3B 127.109 3.00 +F6C CBB CAB H3 116.872 2.59 +F6C C3B CAB H3 116.019 1.61 +F6C CBC CAC C3C 112.705 1.50 +F6C CBC CAC H4 108.996 1.50 +F6C CBC CAC H5 108.996 1.50 +F6C C3C CAC H4 109.068 1.50 +F6C C3C CAC H5 109.068 1.50 +F6C H4 CAC H5 107.849 1.50 +F6C CBD CAD OBD 122.928 1.50 +F6C CBD CAD C3D 106.575 1.50 +F6C OBD CAD C3D 130.496 1.50 +F6C C1A NA C4A 106.500 1.50 +F6C CAA CBA CGA 113.785 2.65 +F6C CAA CBA H6 108.790 1.50 +F6C CAA CBA H7 108.790 1.50 +F6C CGA CBA H6 109.053 1.50 +F6C CGA CBA H7 109.053 1.50 +F6C H6 CBA H7 107.505 1.50 +F6C CAB CBB H8 119.970 1.50 +F6C CAB CBB H9 119.970 1.50 +F6C H8 CBB H9 120.061 1.50 +F6C CAC CBC H10 109.532 1.50 +F6C CAC CBC H11 109.532 1.50 +F6C CAC CBC H12 109.532 1.50 +F6C H10 CBC H11 109.323 2.47 +F6C H10 CBC H12 109.323 2.47 +F6C H11 CBC H12 109.323 2.47 +F6C CAD CBD CGD 108.936 3.00 +F6C CAD CBD CHA 104.366 1.50 +F6C CAD CBD H13 112.478 3.00 +F6C CGD CBD CHA 112.645 1.50 +F6C CGD CBD H13 108.862 1.97 +F6C CHA CBD H13 109.295 1.50 +F6C C1B NB C4B 106.071 3.00 +F6C CBA CGA O1A 125.323 1.50 +F6C CBA CGA O2A 111.612 3.00 +F6C O1A CGA O2A 123.065 1.56 +F6C CBD CGD O1D 124.240 1.50 +F6C CBD CGD O2D 111.943 1.50 +F6C O1D CGD O2D 123.817 1.75 +F6C C1D ND C4D 105.587 1.50 +F6C O2D CED H14 109.385 1.50 +F6C O2D CED H15 109.385 1.50 +F6C O2D CED H16 109.385 1.50 +F6C H14 CED H15 109.526 2.98 +F6C H14 CED H16 109.526 2.98 +F6C H15 CED H16 109.526 2.98 +F6C CBD CHA C1A 123.255 3.00 +F6C CBD CHA C4D 108.933 1.50 +F6C C1A CHA C4D 127.812 3.00 +F6C C1B CHB C4A 124.237 3.00 +F6C C1B CHB H17 117.882 3.00 +F6C C4A CHB H17 117.882 3.00 +F6C C1C CHC C4B 124.237 3.00 +F6C C1C CHC H18 117.882 3.00 +F6C C4B CHC H18 117.882 3.00 +F6C C1D CHD C4C 124.237 3.00 +F6C C1D CHD H19 117.882 3.00 +F6C C4C CHD H19 117.882 3.00 +F6C C3A CMA H20 109.572 1.50 +F6C C3A CMA H21 109.572 1.50 +F6C C3A CMA H22 109.572 1.50 +F6C H20 CMA H21 109.322 1.87 +F6C H20 CMA H22 109.322 1.87 +F6C H21 CMA H22 109.322 1.87 +F6C OMB CMB C2B 125.241 2.01 +F6C OMB CMB H23 117.560 1.50 +F6C C2B CMB H23 117.196 1.50 +F6C C2C CMC H24 109.572 1.50 +F6C C2C CMC H25 109.572 1.50 +F6C C2C CMC H26 109.572 1.50 +F6C H24 CMC H25 109.322 1.87 +F6C H24 CMC H26 109.322 1.87 +F6C H25 CMC H26 109.322 1.87 +F6C C2D CMD H27 109.553 1.50 +F6C C2D CMD H28 109.553 1.50 +F6C C2D CMD H29 109.553 1.50 +F6C H27 CMD H28 109.464 1.50 +F6C H27 CMD H29 109.464 1.50 +F6C H28 CMD H29 109.464 1.50 +F6C C2 C1 O2A 109.743 3.00 +F6C C2 C1 H30 109.744 1.70 +F6C C2 C1 H31 109.744 1.70 +F6C O2A C1 H30 109.337 1.50 +F6C O2A C1 H31 109.337 1.50 +F6C H30 C1 H31 108.530 1.50 +F6C NA C1A CHA 124.109 3.00 +F6C NA C1A C2A 108.803 1.50 +F6C CHA C1A C2A 127.088 3.00 +F6C NB C1B CHB 121.619 3.00 +F6C NB C1B C2B 109.569 2.29 +F6C CHB C1B C2B 128.811 3.00 +F6C CHC C1C C2C 128.506 3.00 +F6C CHC C1C NC 122.751 3.00 +F6C C2C C1C NC 108.743 1.50 +F6C ND C1D CHD 122.485 3.00 +F6C ND C1D C2D 109.276 1.50 +F6C CHD C1D C2D 128.239 3.00 +F6C C1 C2 C3 126.687 1.50 +F6C C1 C2 H32 116.859 3.00 +F6C C3 C2 H32 116.454 1.50 +F6C CAA C2A C1A 125.388 3.00 +F6C CAA C2A C3A 126.743 3.00 +F6C C1A C2A C3A 107.869 3.00 +F6C CMB C2B C1B 127.271 3.00 +F6C CMB C2B C3B 125.334 3.00 +F6C C1B C2B C3B 107.395 3.00 +F6C CMC C2C C1C 126.624 1.50 +F6C CMC C2C C3C 124.744 3.00 +F6C C1C C2C C3C 108.632 3.00 +F6C CMD C2D C1D 126.185 3.00 +F6C CMD C2D C3D 125.941 2.54 +F6C C1D C2D C3D 107.874 3.00 +F6C CGA O2A C1 116.186 3.00 +F6C CGD O2D CED 116.110 1.50 +F6C C2 C3 C4 123.136 3.00 +F6C C2 C3 C5 121.464 3.00 +F6C C4 C3 C5 115.400 1.50 +F6C CMA C3A C2A 124.626 2.45 +F6C CMA C3A C4A 127.805 1.50 +F6C C2A C3A C4A 107.569 3.00 +F6C CAB C3B C2B 125.758 3.00 +F6C CAB C3B C4B 126.847 3.00 +F6C C2B C3B C4B 107.395 3.00 +F6C CAC C3C C2C 125.891 1.50 +F6C CAC C3C C4C 125.476 3.00 +F6C C2C C3C C4C 108.632 3.00 +F6C CAD C3D C2D 143.145 2.44 +F6C CAD C3D C4D 108.502 3.00 +F6C C2D C3D C4D 108.353 3.00 +F6C C3 C4 H33 109.593 1.50 +F6C C3 C4 H34 109.593 1.50 +F6C C3 C4 H35 109.593 1.50 +F6C H33 C4 H34 109.310 2.16 +F6C H33 C4 H35 109.310 2.16 +F6C H34 C4 H35 109.310 2.16 +F6C NA C4A CHB 122.493 3.00 +F6C NA C4A C3A 109.259 1.50 +F6C CHB C4A C3A 128.248 3.00 +F6C NB C4B CHC 121.619 3.00 +F6C NB C4B C3B 109.569 2.29 +F6C CHC C4B C3B 128.811 3.00 +F6C CHD C4C C3C 128.506 3.00 +F6C CHD C4C NC 122.751 3.00 +F6C C3C C4C NC 108.743 1.50 +F6C ND C4D CHA 138.251 3.00 +F6C ND C4D C3D 108.910 3.00 +F6C CHA C4D C3D 112.839 3.00 +F6C C3 C5 C6 113.665 2.18 +F6C C3 C5 H36 108.787 1.50 +F6C C3 C5 H37 108.787 1.50 +F6C C6 C5 H36 108.443 1.50 +F6C C6 C5 H37 108.443 1.50 +F6C H36 C5 H37 107.670 1.50 +F6C C5 C6 C7 113.945 2.56 +F6C C5 C6 H38 108.455 2.25 +F6C C5 C6 H39 108.455 2.25 +F6C C7 C6 H38 108.686 1.50 +F6C C7 C6 H39 108.686 1.50 +F6C H38 C6 H39 107.566 1.82 +F6C C6 C7 C8 113.555 1.50 +F6C C6 C7 H40 108.411 1.50 +F6C C6 C7 H41 108.411 1.50 +F6C C8 C7 H40 108.535 1.50 +F6C C8 C7 H41 108.535 1.50 +F6C H40 C7 H41 107.516 1.50 +F6C C7 C8 C9 111.582 1.50 +F6C C7 C8 C10 112.181 3.00 +F6C C7 C8 H42 106.964 2.50 +F6C C9 C8 C10 111.582 1.50 +F6C C9 C8 H42 108.047 1.59 +F6C C10 C8 H42 106.964 2.50 +F6C C8 C9 H43 109.709 1.50 +F6C C8 C9 H44 109.709 1.50 +F6C C8 C9 H45 109.709 1.50 +F6C H43 C9 H44 109.390 1.50 +F6C H43 C9 H45 109.390 1.50 +F6C H44 C9 H45 109.390 1.50 +F6C C8 C10 C11 113.555 1.50 +F6C C8 C10 H46 108.535 1.50 +F6C C8 C10 H47 108.535 1.50 +F6C C11 C10 H46 108.411 1.50 +F6C C11 C10 H47 108.411 1.50 +F6C H46 C10 H47 107.516 1.50 +F6C C10 C11 C12 114.412 3.00 +F6C C10 C11 H48 108.686 1.50 +F6C C10 C11 H49 108.686 1.50 +F6C C12 C11 H48 108.686 1.50 +F6C C12 C11 H49 108.686 1.50 +F6C H48 C11 H49 107.566 1.82 +F6C C11 C12 C13 113.555 1.50 +F6C C11 C12 H50 108.411 1.50 +F6C C11 C12 H51 108.411 1.50 +F6C C13 C12 H50 108.535 1.50 +F6C C13 C12 H51 108.535 1.50 +F6C H50 C12 H51 107.516 1.50 +F6C C12 C13 C14 111.582 1.50 +F6C C12 C13 C15 112.181 3.00 +F6C C12 C13 H52 106.964 2.50 +F6C C14 C13 C15 111.582 1.50 +F6C C14 C13 H52 108.047 1.59 +F6C C15 C13 H52 106.964 2.50 +F6C C13 C14 H53 109.709 1.50 +F6C C13 C14 H54 109.709 1.50 +F6C C13 C14 H55 109.709 1.50 +F6C H53 C14 H54 109.390 1.50 +F6C H53 C14 H55 109.390 1.50 +F6C H54 C14 H55 109.390 1.50 +F6C C13 C15 C16 113.555 1.50 +F6C C13 C15 H56 108.535 1.50 +F6C C13 C15 H57 108.535 1.50 +F6C C16 C15 H56 108.411 1.50 +F6C C16 C15 H57 108.411 1.50 +F6C H56 C15 H57 107.516 1.50 +F6C C1C NC C4C 105.249 3.00 +F6C C15 C16 C17 114.412 3.00 +F6C C15 C16 H58 108.686 1.50 +F6C C15 C16 H59 108.686 1.50 +F6C C17 C16 H58 108.686 1.50 +F6C C17 C16 H59 108.686 1.50 +F6C H58 C16 H59 107.566 1.82 +F6C C16 C17 C18 115.401 1.50 +F6C C16 C17 H60 108.411 1.50 +F6C C16 C17 H61 108.411 1.50 +F6C C18 C17 H60 108.450 1.50 +F6C C18 C17 H61 108.450 1.50 +F6C H60 C17 H61 107.516 1.50 +F6C C17 C18 C19 111.499 3.00 +F6C C17 C18 C20 111.499 3.00 +F6C C17 C18 H62 107.743 1.50 +F6C C19 C18 C20 110.647 1.82 +F6C C19 C18 H62 107.962 1.81 +F6C C20 C18 H62 107.962 1.81 +F6C C18 C19 H63 109.527 1.50 +F6C C18 C19 H64 109.527 1.50 +F6C C18 C19 H65 109.527 1.50 +F6C H63 C19 H64 109.390 1.50 +F6C H63 C19 H65 109.390 1.50 +F6C H64 C19 H65 109.390 1.50 +F6C C18 C20 H66 109.527 1.50 +F6C C18 C20 H67 109.527 1.50 +F6C C18 C20 H68 109.527 1.50 +F6C H66 C20 H67 109.390 1.50 +F6C H66 C20 H68 109.390 1.50 +F6C H67 C20 H68 109.390 1.50 +F6C NB MG ND 180.0 5.0 +F6C NB MG NC 90.0 5.0 +F6C NB MG NA 90.0 5.0 +F6C ND MG NC 90.0 5.0 +F6C ND MG NA 90.0 5.0 +F6C NC MG NA 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +F6C sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 +F6C sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +F6C sp2_sp2_77 CBA CGA O2A C1 180.000 5.0 2 +F6C sp2_sp2_79 CBD CGD O2D CED 180.000 5.0 2 +F6C const_43 C2D C1D ND C4D 0.000 0.0 1 +F6C const_81 C3D C4D ND C1D 0.000 0.0 1 +F6C sp3_sp3_20 H14 CED O2D CGD -60.000 20.0 3 +F6C sp2_sp2_83 C2A C1A CHA CBD 180.000 5.0 2 +F6C sp2_sp2_86 NA C1A CHA C4D 180.000 5.0 2 +F6C sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 +F6C sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 +F6C sp2_sp2_87 C2B C1B CHB C4A 180.000 5.0 2 +F6C sp2_sp2_90 NB C1B CHB H17 180.000 5.0 2 +F6C sp2_sp2_91 C3A C4A CHB C1B 180.000 5.0 2 +F6C sp2_sp2_94 NA C4A CHB H17 180.000 5.0 2 +F6C sp2_sp2_95 C2C C1C CHC C4B 180.000 5.0 2 +F6C sp2_sp2_98 NC C1C CHC H18 180.000 5.0 2 +F6C sp2_sp2_99 C3B C4B CHC C1C 180.000 5.0 2 +F6C sp2_sp2_102 NB C4B CHC H18 180.000 5.0 2 +F6C sp2_sp2_103 C2D C1D CHD C4C 180.000 5.0 2 +F6C sp2_sp2_106 ND C1D CHD H19 180.000 5.0 2 +F6C sp2_sp2_107 C3C C4C CHD C1D 180.000 5.0 2 +F6C sp2_sp2_110 NC C4C CHD H19 180.000 5.0 2 +F6C sp2_sp3_37 C2A C3A CMA H20 150.000 20.0 6 +F6C sp2_sp2_65 C2B C3B CAB CBB 180.000 5.0 2 +F6C sp2_sp2_68 C4B C3B CAB H3 180.000 5.0 2 +F6C sp2_sp2_61 C3B CAB CBB H8 180.000 5.0 2 +F6C sp2_sp2_64 H3 CAB CBB H9 180.000 5.0 2 +F6C sp2_sp2_111 C1B C2B CMB OMB 180.000 5.0 2 +F6C sp2_sp2_114 C3B C2B CMB H23 180.000 5.0 2 +F6C sp2_sp3_43 C1C C2C CMC H24 150.000 20.0 6 +F6C sp2_sp3_49 C1D C2D CMD H27 150.000 20.0 6 +F6C sp2_sp3_56 C3 C2 C1 O2A 120.000 20.0 6 +F6C sp3_sp3_23 C2 C1 O2A CGA 180.000 20.0 3 +F6C const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +F6C const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +F6C const_17 NB C1B C2B C3B 0.000 0.0 1 +F6C const_20 CHB C1B C2B CMB 0.000 0.0 1 +F6C const_29 NC C1C C2C C3C 0.000 0.0 1 +F6C const_32 CHC C1C C2C CMC 0.000 0.0 1 +F6C const_115 C2C C1C NC C4C 0.000 0.0 1 +F6C const_45 ND C1D C2D C3D 0.000 0.0 1 +F6C const_48 CHD C1D C2D CMD 0.000 0.0 1 +F6C sp2_sp3_20 C2C C3C CAC CBC -90.000 20.0 6 +F6C sp3_sp3_10 C3C CAC CBC H10 180.000 10.0 3 +F6C sp2_sp2_117 C1 C2 C3 C5 180.000 5.0 2 +F6C sp2_sp2_120 H32 C2 C3 C4 180.000 5.0 2 +F6C const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +F6C const_10 CAA C2A C3A CMA 0.000 0.0 1 +F6C const_21 C1B C2B C3B C4B 0.000 0.0 1 +F6C const_24 CMB C2B C3B CAB 0.000 0.0 1 +F6C const_33 C1C C2C C3C C4C 0.000 0.0 1 +F6C const_36 CMC C2C C3C CAC 0.000 0.0 1 +F6C const_49 C1D C2D C3D C4D 0.000 0.0 1 +F6C const_52 CMD C2D C3D CAD 0.000 0.0 1 +F6C sp2_sp3_61 C2 C3 C4 H33 0.000 20.0 6 +F6C sp2_sp3_68 C2 C3 C5 C6 120.000 20.0 6 +F6C const_11 C2A C3A C4A NA 0.000 0.0 1 +F6C const_14 CMA C3A C4A CHB 0.000 0.0 1 +F6C sp2_sp2_69 C4D C3D CAD CBD 0.000 5.0 1 +F6C sp2_sp2_72 C2D C3D CAD OBD 0.000 5.0 1 +F6C sp2_sp3_5 OBD CAD CBD CGD -60.000 20.0 6 +F6C const_25 C2B C3B C4B NB 0.000 0.0 1 +F6C const_28 CAB C3B C4B CHC 0.000 0.0 1 +F6C const_37 C2C C3C C4C NC 0.000 0.0 1 +F6C const_40 CAC C3C C4C CHD 0.000 0.0 1 +F6C const_53 CAD C3D C4D CHA 0.000 0.0 1 +F6C const_56 C2D C3D C4D ND 0.000 0.0 1 +F6C const_41 C3C C4C NC C1C 0.000 0.0 1 +F6C sp3_sp3_26 C3 C5 C6 C7 180.000 10.0 3 +F6C sp3_sp3_35 C5 C6 C7 C8 180.000 10.0 3 +F6C const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +F6C const_73 C3A C4A NA C1A 0.000 0.0 1 +F6C sp3_sp3_44 C6 C7 C8 C9 180.000 10.0 3 +F6C sp3_sp3_53 C7 C8 C9 H43 180.000 10.0 3 +F6C sp3_sp3_62 C11 C10 C8 C7 180.000 10.0 3 +F6C sp3_sp3_71 C8 C10 C11 C12 180.000 10.0 3 +F6C sp3_sp3_80 C10 C11 C12 C13 180.000 10.0 3 +F6C sp3_sp3_89 C11 C12 C13 C14 180.000 10.0 3 +F6C sp3_sp3_98 C12 C13 C14 H53 180.000 10.0 3 +F6C sp3_sp3_107 C12 C13 C15 C16 180.000 10.0 3 +F6C sp3_sp3_116 C13 C15 C16 C17 180.000 10.0 3 +F6C sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +F6C sp3_sp3_125 C15 C16 C17 C18 180.000 10.0 3 +F6C sp3_sp3_135 C16 C17 C18 C19 -60.000 10.0 3 +F6C sp3_sp3_143 C17 C18 C19 H63 180.000 10.0 3 +F6C sp3_sp3_155 C17 C18 C20 H66 60.000 10.0 3 +F6C sp2_sp3_31 O1D CGD CBD CAD 0.000 20.0 6 +F6C sp2_sp3_11 C1A CHA CBD CGD -60.000 20.0 6 +F6C const_15 C2B C1B NB C4B 0.000 0.0 1 +F6C const_75 C3B C4B NB C1B 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +F6C chir_1 CBD CGD CAD CHA negative +F6C chir_2 C8 C7 C10 C9 positive +F6C chir_3 C13 C12 C15 C14 positive +F6C chir_4 C18 C17 C19 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +F6C plan-1 C1D 0.020 +F6C plan-1 C2D 0.020 +F6C plan-1 C3D 0.020 +F6C plan-1 C4D 0.020 +F6C plan-1 CAD 0.020 +F6C plan-1 CHA 0.020 +F6C plan-1 CHD 0.020 +F6C plan-1 CMD 0.020 +F6C plan-1 ND 0.020 +F6C plan-2 C1A 0.020 +F6C plan-2 C2A 0.020 +F6C plan-2 C3A 0.020 +F6C plan-2 C4A 0.020 +F6C plan-2 CAA 0.020 +F6C plan-2 CHA 0.020 +F6C plan-2 CHB 0.020 +F6C plan-2 CMA 0.020 +F6C plan-2 NA 0.020 +F6C plan-3 C1B 0.020 +F6C plan-3 C2B 0.020 +F6C plan-3 C3B 0.020 +F6C plan-3 C4B 0.020 +F6C plan-3 CAB 0.020 +F6C plan-3 CHB 0.020 +F6C plan-3 CHC 0.020 +F6C plan-3 CMB 0.020 +F6C plan-3 NB 0.020 +F6C plan-4 C1C 0.020 +F6C plan-4 C2C 0.020 +F6C plan-4 C3C 0.020 +F6C plan-4 C4C 0.020 +F6C plan-4 CAC 0.020 +F6C plan-4 CHC 0.020 +F6C plan-4 CHD 0.020 +F6C plan-4 CMC 0.020 +F6C plan-4 NC 0.020 +F6C plan-5 C3B 0.020 +F6C plan-5 CAB 0.020 +F6C plan-5 CBB 0.020 +F6C plan-5 H3 0.020 +F6C plan-6 C3D 0.020 +F6C plan-6 CAD 0.020 +F6C plan-6 CBD 0.020 +F6C plan-6 OBD 0.020 +F6C plan-7 CAB 0.020 +F6C plan-7 CBB 0.020 +F6C plan-7 H8 0.020 +F6C plan-7 H9 0.020 +F6C plan-8 CBA 0.020 +F6C plan-8 CGA 0.020 +F6C plan-8 O1A 0.020 +F6C plan-8 O2A 0.020 +F6C plan-9 CBD 0.020 +F6C plan-9 CGD 0.020 +F6C plan-9 O1D 0.020 +F6C plan-9 O2D 0.020 +F6C plan-10 C1A 0.020 +F6C plan-10 C4D 0.020 +F6C plan-10 CBD 0.020 +F6C plan-10 CHA 0.020 +F6C plan-11 C1B 0.020 +F6C plan-11 C4A 0.020 +F6C plan-11 CHB 0.020 +F6C plan-11 H17 0.020 +F6C plan-12 C1C 0.020 +F6C plan-12 C4B 0.020 +F6C plan-12 CHC 0.020 +F6C plan-12 H18 0.020 +F6C plan-13 C1D 0.020 +F6C plan-13 C4C 0.020 +F6C plan-13 CHD 0.020 +F6C plan-13 H19 0.020 +F6C plan-14 C2B 0.020 +F6C plan-14 CMB 0.020 +F6C plan-14 H23 0.020 +F6C plan-14 OMB 0.020 +F6C plan-15 C1 0.020 +F6C plan-15 C2 0.020 +F6C plan-15 C3 0.020 +F6C plan-15 H32 0.020 +F6C plan-16 C2 0.020 +F6C plan-16 C3 0.020 +F6C plan-16 C4 0.020 +F6C plan-16 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F6C ring-1 ND YES +F6C ring-1 C1D YES +F6C ring-1 C2D YES +F6C ring-1 C3D YES +F6C ring-1 C4D YES +F6C ring-2 CAD NO +F6C ring-2 CBD NO +F6C ring-2 CHA NO +F6C ring-2 C3D NO +F6C ring-2 C4D NO +F6C ring-3 NA YES +F6C ring-3 C1A YES +F6C ring-3 C2A YES +F6C ring-3 C3A YES +F6C ring-3 C4A YES +F6C ring-4 NB YES +F6C ring-4 C1B YES +F6C ring-4 C2B YES +F6C ring-4 C3B YES +F6C ring-4 C4B YES +F6C ring-5 C1C YES +F6C ring-5 C2C YES +F6C ring-5 C3C YES +F6C ring-5 C4C YES +F6C ring-5 NC YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F6C acedrg 290 "dictionary generator" +F6C acedrg_database 12 "data source" +F6C rdkit 2019.09.1 "Chemoinformatics tool" +F6C servalcat 0.4.68 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +F6C servalcat 0.4.68 'optimization tool' diff --git a/f/FC6.cif b/f/FC6.cif index 02b08c0171..27158decbb 100644 --- a/f/FC6.cif +++ b/f/FC6.cif @@ -7,31 +7,33 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FC6 FC6 'HEXACYANOFERRATE(3-) ' NON-POLYMER 13 13 . +FC6 FC6 HEXACYANOFERRATE(3-) NON-POLYMER 12 12 . data_comp_FC6 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FC6 N11 N NS 0.000 0.000 0.000 0.000 -FC6 C11 C CSP 0.000 -0.022 0.612 0.991 -FC6 FE2 FE FE 0.000 0.096 1.633 2.504 -FC6 C24 C CSP 0.000 0.244 2.638 4.028 -FC6 N24 N NS 0.000 0.455 3.256 5.011 -FC6 C21 C CSP 0.000 0.239 0.097 3.485 -FC6 N25 N NS 0.000 0.485 -0.842 4.143 -FC6 C22 C CSP 0.000 -1.728 1.579 2.681 -FC6 N22 N NS 0.000 -2.883 1.427 2.803 -FC6 C26 C CSP 0.000 1.916 1.640 2.387 -FC6 N21 N NS 0.000 3.062 1.515 2.393 -FC6 C23 C CSP 0.000 -0.081 3.078 1.392 -FC6 N23 N NS 0.000 -0.130 4.041 0.701 +FC6 FE2 FE2 FE FE 6.00 31.040 -3.575 38.135 +FC6 N24 N24 N NSP 0 29.455 -1.675 40.132 +FC6 C24 C24 C C -1 30.077 -2.422 39.347 +FC6 C21 C21 C C -1 30.090 -5.103 38.835 +FC6 N25 N25 N NSP 0 29.475 -6.092 39.288 +FC6 C22 C22 C C -1 29.663 -3.328 36.806 +FC6 N22 N22 N NSP 0 28.772 -3.168 35.943 +FC6 C26 C26 C C -1 32.417 -3.823 39.465 +FC6 N21 N21 N NSP 0 33.310 -3.983 40.325 +FC6 C23 C23 C C -1 31.990 -2.048 37.435 +FC6 N23 N23 N NSP 0 32.604 -1.058 36.983 +FC6 C11 C11 C C -1 32.002 -4.729 36.924 +FC6 N11 N11 N NSP 0 32.625 -5.478 36.140 loop_ _chem_comp_tree.comp_id @@ -43,37 +45,55 @@ FC6 N11 n/a C11 START FC6 C11 N11 FE2 . FC6 FE2 C11 C23 . FC6 C24 FE2 N24 . -FC6 N24 C24 . . +FC6 N24 C24 . . FC6 C21 FE2 N25 . -FC6 N25 C21 . . +FC6 N25 C21 . . FC6 C22 FE2 N22 . -FC6 N22 C22 . . +FC6 N22 C22 . . FC6 C26 FE2 N21 . -FC6 N21 C26 . . +FC6 N21 C26 . . FC6 C23 FE2 N23 . -FC6 N23 C23 . END +FC6 N23 C23 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FC6 N24 N(C) +FC6 C24 C(N) +FC6 C21 C(N) +FC6 N25 N(C) +FC6 C22 C(N) +FC6 N22 N(C) +FC6 C26 C(N) +FC6 N21 N(C) +FC6 C23 C(N) +FC6 N23 N(C) +FC6 C11 C(N) +FC6 N11 N(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FC6 N24 C24 triple 1.158 0.020 1.158 0.020 -FC6 C24 FE2 single 1.825 0.020 1.825 0.020 -FC6 C21 FE2 single 1.825 0.020 1.825 0.020 -FC6 C22 FE2 single 1.825 0.020 1.825 0.020 -FC6 C26 FE2 single 1.825 0.020 1.825 0.020 -FC6 C23 FE2 single 1.825 0.020 1.825 0.020 -FC6 FE2 C11 single 1.825 0.020 1.825 0.020 -FC6 N25 C21 triple 1.158 0.020 1.158 0.020 -FC6 N22 C22 triple 1.158 0.020 1.158 0.020 -FC6 N21 C26 triple 1.158 0.020 1.158 0.020 -FC6 N23 C23 triple 1.158 0.020 1.158 0.020 -FC6 C11 N11 triple 1.158 0.020 1.158 0.020 +FC6 C24 FE2 SING n 1.93 0.03 1.93 0.03 +FC6 FE2 C21 SING n 1.93 0.03 1.93 0.03 +FC6 FE2 C22 SING n 1.93 0.03 1.93 0.03 +FC6 FE2 C26 SING n 1.93 0.03 1.93 0.03 +FC6 FE2 C23 SING n 1.93 0.03 1.93 0.03 +FC6 FE2 C11 SING n 1.93 0.03 1.93 0.03 +FC6 N24 C24 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C21 N25 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C22 N22 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C26 N21 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C23 N23 TRIPLE n 1.250 0.0200 1.250 0.0200 +FC6 C11 N11 TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ _chem_comp_angle.comp_id @@ -82,56 +102,41 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FC6 N11 C11 FE2 180.000 3.000 -FC6 C11 FE2 C24 180.000 3.000 -FC6 C11 FE2 C21 90.000 3.000 -FC6 C11 FE2 C22 90.000 3.000 -FC6 C11 FE2 C26 90.000 3.000 -FC6 C11 FE2 C23 90.000 3.000 -FC6 C24 FE2 C21 90.000 3.000 -FC6 C24 FE2 C22 90.000 3.000 -FC6 C21 FE2 C22 90.000 3.000 -FC6 C24 FE2 C26 90.000 3.000 -FC6 C21 FE2 C26 90.000 3.000 -FC6 C22 FE2 C26 180.000 3.000 -FC6 C24 FE2 C23 90.000 3.000 -FC6 C21 FE2 C23 180.000 3.000 -FC6 C22 FE2 C23 90.000 3.000 -FC6 C26 FE2 C23 90.000 3.000 -FC6 FE2 C24 N24 180.000 3.000 -FC6 FE2 C21 N25 180.000 3.000 -FC6 FE2 C22 N22 180.000 3.000 -FC6 FE2 C26 N21 180.000 3.000 -FC6 FE2 C23 N23 180.000 3.000 +FC6 FE2 C24 N24 180.00 5.0 +FC6 FE2 C21 N25 180.00 5.0 +FC6 FE2 C22 N22 180.00 5.0 +FC6 FE2 C26 N21 180.00 5.0 +FC6 FE2 C23 N23 180.00 5.0 +FC6 FE2 C11 N11 180.00 5.0 +FC6 C22 FE2 C11 90.003 2.219 +FC6 C22 FE2 C24 90.003 2.219 +FC6 C22 FE2 C21 90.003 2.219 +FC6 C22 FE2 C26 180.0 2.725 +FC6 C22 FE2 C23 90.003 2.219 +FC6 C11 FE2 C24 180.0 2.725 +FC6 C11 FE2 C21 90.003 2.219 +FC6 C11 FE2 C26 90.003 2.219 +FC6 C11 FE2 C23 90.003 2.219 +FC6 C24 FE2 C21 90.003 2.219 +FC6 C24 FE2 C26 90.003 2.219 +FC6 C24 FE2 C23 90.003 2.219 +FC6 C21 FE2 C26 90.003 2.219 +FC6 C21 FE2 C23 180.0 2.725 +FC6 C26 FE2 C23 90.003 2.219 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FC6 var_1 N11 C11 FE2 C24 180.000 20.000 1 -FC6 var_2 N24 C24 FE2 C11 180.000 20.000 1 -FC6 var_3 N25 C21 FE2 C11 180.000 20.000 1 -FC6 var_4 N22 C22 FE2 C11 180.000 20.000 1 -FC6 var_5 N21 C26 FE2 C11 180.000 20.000 1 -FC6 var_6 N23 C23 FE2 C11 180.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FC6 acedrg 287 "dictionary generator" +FC6 acedrg_database 12 "data source" +FC6 rdkit 2019.09.1 "Chemoinformatics tool" +FC6 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FC6 chir_01 FE2 C11 C24 C21 cross4 C22 C23 C26 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FC6 servalcat 0.4.62 'optimization tool' diff --git a/f/FCE.cif b/f/FCE.cif new file mode 100644 index 0000000000..6082a25b95 --- /dev/null +++ b/f/FCE.cif @@ -0,0 +1,670 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FCE FCE FERRICHROME NON-POLYMER 90 48 . + +data_comp_FCE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FCE FE FE FE FE 3.00 61.909 63.481 3.799 +FCE C1 C1 C C 0 60.633 62.984 -1.910 +FCE N1 N1 N NH1 0 61.285 61.536 -0.070 +FCE O1 O1 O O 0 60.962 64.137 -1.586 +FCE C2 C2 C C 0 65.725 64.483 -4.791 +FCE N2 N2 N NH1 0 63.341 63.793 -4.746 +FCE O2 O2 O O 0 65.548 65.622 -4.319 +FCE C3 C3 C C 0 59.339 64.051 3.681 +FCE N3 N3 N NH1 0 64.092 61.136 0.458 +FCE O3 O3 O O 0 60.171 64.369 4.529 +FCE C4 C4 C C 0 61.869 60.326 -0.211 +FCE N4 N4 N NH1 0 66.229 62.952 -1.953 +FCE O4 O4 O O 0 61.436 59.444 -0.970 +FCE C5 C5 C C 0 62.302 62.999 -5.035 +FCE N5 N5 N NH0 0 59.406 62.818 3.137 +FCE O5 O5 O O 0 62.362 62.051 -5.841 +FCE C6 C6 C C 0 63.250 61.822 5.416 +FCE N6 N6 N NH0 0 63.833 61.616 4.219 +FCE O6 O6 O O 0 62.081 62.199 5.460 +FCE C7 C7 C C 0 64.699 61.471 -0.697 +FCE N7 N7 N NH1 0 60.692 62.535 -3.178 +FCE O7 O7 O O 0 64.679 60.749 -1.707 +FCE C8 C8 C C 0 67.207 63.886 -2.119 +FCE N8 N8 N NH0 0 62.645 65.444 2.188 +FCE O8 O8 O O 0 63.192 65.061 4.312 +FCE C9 C9 C C 0 62.940 65.877 3.427 +FCE N9 N9 N NH1 0 66.851 63.783 -4.616 +FCE C10 C10 C CH1 0 60.135 62.012 -0.829 +FCE O10 O10 O OC -1 60.545 62.193 3.077 +FCE C11 C11 C CH2 0 64.586 63.786 -5.519 +FCE O11 O11 O OC -1 63.708 62.505 3.272 +FCE C13 C13 C CH1 0 63.144 60.035 0.594 +FCE C14 C14 C CH2 0 60.975 63.334 -4.373 +FCE O14 O14 O OC -1 61.723 64.549 2.009 +FCE C16 C16 C CH1 0 65.400 62.838 -0.759 +FCE C17 C17 C CH2 0 67.784 64.048 -3.519 +FCE O17 O17 O O 0 67.618 64.628 -1.205 +FCE C18 C18 C CH2 0 59.063 62.632 0.085 +FCE C21 C21 C CH2 0 62.726 59.678 2.032 +FCE C24 C24 C CH2 0 64.377 63.990 -0.656 +FCE C25 C25 C CH2 0 58.361 61.673 1.085 +FCE C27 C27 C CH2 0 63.806 59.331 3.076 +FCE C29 C29 C CH2 0 64.487 64.869 0.606 +FCE C30 C30 C CH2 0 58.335 61.970 2.605 +FCE C32 C32 C CH2 0 64.605 60.454 3.768 +FCE C34 C34 C CH2 0 63.306 65.797 0.930 +FCE C35 C35 C CH3 0 64.060 61.688 6.692 +FCE C36 C36 C CH3 0 58.309 65.060 3.209 +FCE C37 C37 C CH3 0 62.864 67.360 3.739 +FCE H1 H1 H H 0 61.640 62.086 0.512 +FCE H2 H2 H H 0 63.272 64.389 -4.090 +FCE H4 H4 H H 0 64.233 61.653 1.147 +FCE H5 H5 H H 0 66.065 62.401 -2.612 +FCE H7 H7 H H 0 60.517 61.681 -3.345 +FCE H9 H9 H H 0 67.017 63.069 -5.116 +FCE H10 H10 H H 0 59.720 61.233 -1.287 +FCE H11 H11 H H 0 64.843 62.857 -5.712 +FCE H12 H12 H H 0 64.436 64.239 -6.377 +FCE H13 H13 H H 0 63.570 59.228 0.196 +FCE H14 H14 H H 0 60.261 63.184 -5.030 +FCE H15 H15 H H 0 60.962 64.289 -4.145 +FCE H16 H16 H H 0 66.010 62.887 0.026 +FCE H17 H17 H H 0 68.123 64.966 -3.606 +FCE H18 H18 H H 0 68.554 63.444 -3.604 +FCE H19 H19 H H 0 58.373 63.029 -0.486 +FCE H20 H20 H H 0 59.477 63.365 0.583 +FCE H21 H21 H H 0 62.115 58.913 1.979 +FCE H22 H22 H H 0 62.207 60.423 2.380 +FCE H23 H23 H H 0 63.473 63.610 -0.690 +FCE H24 H24 H H 0 64.476 64.569 -1.441 +FCE H25 H25 H H 0 58.747 60.776 0.977 +FCE H26 H26 H H 0 57.427 61.585 0.796 +FCE H27 H27 H H 0 63.377 58.801 3.783 +FCE H28 H28 H H 0 64.455 58.727 2.653 +FCE H29 H29 H H 0 65.291 65.427 0.522 +FCE H30 H30 H H 0 64.635 64.286 1.384 +FCE H31 H31 H H 0 58.369 61.122 3.066 +FCE H32 H32 H H 0 57.483 62.367 2.814 +FCE H33 H33 H H 0 65.285 60.756 3.151 +FCE H34 H34 H H 0 65.061 60.066 4.523 +FCE H35 H35 H H 0 62.662 65.758 0.209 +FCE H36 H36 H H 0 63.635 66.701 0.980 +FCE H37 H37 H H 0 65.002 61.794 6.492 +FCE H38 H38 H H 0 63.909 60.812 7.079 +FCE H39 H39 H H 0 63.785 62.370 7.322 +FCE H40 H40 H H 0 58.522 65.933 3.572 +FCE H41 H41 H H 0 57.429 64.792 3.517 +FCE H42 H42 H H 0 58.315 65.100 2.242 +FCE H43 H43 H H 0 62.369 67.815 3.041 +FCE H44 H44 H H 0 63.760 67.725 3.788 +FCE H45 H45 H H 0 62.416 67.488 4.588 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FCE C1 C(CCHN)(NCH)(O) +FCE N1 N(CCCH)(CCO)(H) +FCE O1 O(CCN) +FCE C2 C(CHHN)(NCH)(O) +FCE N2 N(CCHH)(CCO)(H) +FCE O2 O(CCN) +FCE C3 C(CH3)(NCO)(O) +FCE N3 N(CCCH)(CCO)(H) +FCE O3 O(CCN) +FCE C4 C(CCHN)(NCH)(O) +FCE N4 N(CCCH)(CCO)(H) +FCE O4 O(CCN) +FCE C5 C(CHHN)(NCH)(O) +FCE N5 N(CCHH)(CCO)(O) +FCE O5 O(CCN) +FCE C6 C(CH3)(NCO)(O) +FCE N6 N(CCHH)(CCO)(O) +FCE O6 O(CCN) +FCE C7 C(CCHN)(NCH)(O) +FCE N7 N(CCHH)(CCO)(H) +FCE O7 O(CCN) +FCE C8 C(CHHN)(NCH)(O) +FCE N8 N(CCHH)(CCO)(O) +FCE O8 O(CCN) +FCE C9 C(CH3)(NCO)(O) +FCE N9 N(CCHH)(CCO)(H) +FCE C10 C(CCHH)(CNO)(NCH)(H) +FCE O10 O(NCC) +FCE C11 C(CNO)(NCH)(H)2 +FCE O11 O(NCC) +FCE C13 C(CCHH)(CNO)(NCH)(H) +FCE C14 C(CNO)(NCH)(H)2 +FCE O14 O(NCC) +FCE C16 C(CCHH)(CNO)(NCH)(H) +FCE C17 C(CNO)(NCH)(H)2 +FCE O17 O(CCN) +FCE C18 C(CCHH)(CCHN)(H)2 +FCE C21 C(CCHH)(CCHN)(H)2 +FCE C24 C(CCHH)(CCHN)(H)2 +FCE C25 C(CCHH)(CHHN)(H)2 +FCE C27 C(CCHH)(CHHN)(H)2 +FCE C29 C(CCHH)(CHHN)(H)2 +FCE C30 C(CCHH)(NCO)(H)2 +FCE C32 C(CCHH)(NCO)(H)2 +FCE C34 C(CCHH)(NCO)(H)2 +FCE C35 C(CNO)(H)3 +FCE C36 C(CNO)(H)3 +FCE C37 C(CNO)(H)3 +FCE H1 H(NCC) +FCE H2 H(NCC) +FCE H4 H(NCC) +FCE H5 H(NCC) +FCE H7 H(NCC) +FCE H9 H(NCC) +FCE H10 H(CCCN) +FCE H11 H(CCHN) +FCE H12 H(CCHN) +FCE H13 H(CCCN) +FCE H14 H(CCHN) +FCE H15 H(CCHN) +FCE H16 H(CCCN) +FCE H17 H(CCHN) +FCE H18 H(CCHN) +FCE H19 H(CCCH) +FCE H20 H(CCCH) +FCE H21 H(CCCH) +FCE H22 H(CCCH) +FCE H23 H(CCCH) +FCE H24 H(CCCH) +FCE H25 H(CCCH) +FCE H26 H(CCCH) +FCE H27 H(CCCH) +FCE H28 H(CCCH) +FCE H29 H(CCCH) +FCE H30 H(CCCH) +FCE H31 H(CCHN) +FCE H32 H(CCHN) +FCE H33 H(CCHN) +FCE H34 H(CCHN) +FCE H35 H(CCHN) +FCE H36 H(CCHN) +FCE H37 H(CCHH) +FCE H38 H(CCHH) +FCE H39 H(CCHH) +FCE H40 H(CCHH) +FCE H41 H(CCHH) +FCE H42 H(CCHH) +FCE H43 H(CCHH) +FCE H44 H(CCHH) +FCE H45 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FCE O14 FE SING n 2.04 0.08 2.04 0.08 +FCE O11 FE SING n 2.04 0.08 2.04 0.08 +FCE O8 FE SING n 2.04 0.08 2.04 0.08 +FCE FE O10 SING n 2.04 0.08 2.04 0.08 +FCE FE O6 SING n 2.04 0.08 2.04 0.08 +FCE FE O3 SING n 2.04 0.08 2.04 0.08 +FCE N9 C17 SINGLE n 1.459 0.0116 1.459 0.0116 +FCE C2 N9 SINGLE n 1.330 0.0100 1.330 0.0100 +FCE C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 +FCE C2 C11 SINGLE n 1.515 0.0118 1.515 0.0118 +FCE C2 O2 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCE N2 C11 SINGLE n 1.459 0.0116 1.459 0.0116 +FCE N2 C5 SINGLE n 1.330 0.0100 1.330 0.0100 +FCE C8 O17 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCE N4 C8 SINGLE n 1.339 0.0146 1.339 0.0146 +FCE C5 O5 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCE C5 C14 SINGLE n 1.515 0.0118 1.515 0.0118 +FCE N4 C16 SINGLE n 1.451 0.0100 1.451 0.0100 +FCE N7 C14 SINGLE n 1.459 0.0116 1.459 0.0116 +FCE C16 C24 SINGLE n 1.532 0.0105 1.532 0.0105 +FCE C7 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +FCE C7 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCE C24 C29 SINGLE n 1.520 0.0200 1.520 0.0200 +FCE N3 C7 SINGLE n 1.338 0.0100 1.338 0.0100 +FCE C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 +FCE C29 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +FCE N8 C34 SINGLE n 1.455 0.0111 1.455 0.0111 +FCE C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCE C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +FCE N3 C13 SINGLE n 1.451 0.0100 1.451 0.0100 +FCE N1 C4 SINGLE n 1.338 0.0100 1.338 0.0100 +FCE N1 C10 SINGLE n 1.451 0.0100 1.451 0.0100 +FCE C9 C37 SINGLE n 1.503 0.0198 1.503 0.0198 +FCE C4 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +FCE C13 C21 SINGLE n 1.532 0.0105 1.532 0.0105 +FCE C4 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCE C10 C18 SINGLE n 1.532 0.0105 1.532 0.0105 +FCE N8 C9 SINGLE n 1.336 0.0134 1.336 0.0134 +FCE N8 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +FCE O8 C9 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCE C27 C32 SINGLE n 1.521 0.0200 1.521 0.0200 +FCE N6 C32 SINGLE n 1.455 0.0111 1.455 0.0111 +FCE N6 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +FCE C21 C27 SINGLE n 1.520 0.0200 1.520 0.0200 +FCE C18 C25 SINGLE n 1.520 0.0200 1.520 0.0200 +FCE C6 N6 SINGLE n 1.336 0.0134 1.336 0.0134 +FCE C25 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +FCE C6 O6 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCE C6 C35 SINGLE n 1.503 0.0198 1.503 0.0198 +FCE N5 O10 SINGLE n 1.298 0.0200 1.298 0.0200 +FCE C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCE N5 C30 SINGLE n 1.455 0.0111 1.455 0.0111 +FCE C3 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +FCE C3 C36 SINGLE n 1.503 0.0198 1.503 0.0198 +FCE N1 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +FCE N2 H2 SINGLE n 1.013 0.0120 0.885 0.0200 +FCE N3 H4 SINGLE n 1.013 0.0120 0.872 0.0200 +FCE N4 H5 SINGLE n 1.013 0.0120 0.872 0.0200 +FCE N7 H7 SINGLE n 1.013 0.0120 0.885 0.0200 +FCE N9 H9 SINGLE n 1.013 0.0120 0.885 0.0200 +FCE C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +FCE C11 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C11 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C13 H13 SINGLE n 1.092 0.0100 0.995 0.0153 +FCE C14 H14 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C14 H15 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +FCE C17 H17 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C17 H18 SINGLE n 1.092 0.0100 0.982 0.0200 +FCE C18 H19 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C18 H20 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C21 H21 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C21 H22 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C24 H23 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C24 H24 SINGLE n 1.092 0.0100 0.980 0.0200 +FCE C25 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C25 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C27 H27 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C27 H28 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C29 H29 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C29 H30 SINGLE n 1.092 0.0100 0.982 0.0161 +FCE C30 H31 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C30 H32 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C32 H33 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C32 H34 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C34 H35 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C34 H36 SINGLE n 1.092 0.0100 0.965 0.0200 +FCE C35 H37 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C35 H38 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C35 H39 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C36 H40 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C36 H41 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C36 H42 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C37 H43 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C37 H44 SINGLE n 1.092 0.0100 0.969 0.0173 +FCE C37 H45 SINGLE n 1.092 0.0100 0.969 0.0173 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FCE FE O14 N8 109.47 5.0 +FCE FE O11 N6 109.47 5.0 +FCE FE O8 C9 109.47 5.0 +FCE FE O10 N5 109.47 5.0 +FCE FE O6 C6 109.47 5.0 +FCE FE O3 C3 109.47 5.0 +FCE N7 C1 O1 122.744 1.50 +FCE N7 C1 C10 116.969 1.50 +FCE O1 C1 C10 120.287 1.57 +FCE C4 N1 C10 121.281 2.58 +FCE C4 N1 H1 119.282 3.00 +FCE C10 N1 H1 119.437 1.59 +FCE N9 C2 C11 115.829 1.85 +FCE N9 C2 O2 123.141 1.50 +FCE C11 C2 O2 121.030 1.56 +FCE C11 N2 C5 121.093 1.61 +FCE C11 N2 H2 119.649 3.00 +FCE C5 N2 H2 119.257 2.01 +FCE O3 C3 N5 122.404 1.73 +FCE O3 C3 C36 122.227 1.50 +FCE N5 C3 C36 115.369 3.00 +FCE C7 N3 C13 121.281 2.58 +FCE C7 N3 H4 119.282 3.00 +FCE C13 N3 H4 119.437 1.59 +FCE N1 C4 C13 116.628 2.03 +FCE N1 C4 O4 122.897 1.50 +FCE C13 C4 O4 120.475 1.57 +FCE C8 N4 C16 122.368 1.50 +FCE C8 N4 H5 118.679 3.00 +FCE C16 N4 H5 118.954 1.59 +FCE N2 C5 O5 123.141 1.50 +FCE N2 C5 C14 115.829 1.85 +FCE O5 C5 C14 121.030 1.56 +FCE O10 N5 C30 114.858 2.93 +FCE O10 N5 C3 122.663 1.50 +FCE C30 N5 C3 122.479 3.00 +FCE N6 C6 O6 122.404 1.73 +FCE N6 C6 C35 115.369 3.00 +FCE O6 C6 C35 122.227 1.50 +FCE C32 N6 O11 114.858 2.93 +FCE C32 N6 C6 122.479 3.00 +FCE O11 N6 C6 122.663 1.50 +FCE C16 C7 O7 120.475 1.57 +FCE C16 C7 N3 116.628 2.03 +FCE O7 C7 N3 122.897 1.50 +FCE C14 N7 C1 121.533 3.00 +FCE C14 N7 H7 119.647 3.00 +FCE C1 N7 H7 118.820 3.00 +FCE C17 C8 O17 120.941 1.56 +FCE C17 C8 N4 115.555 2.01 +FCE O17 C8 N4 123.504 1.50 +FCE C34 N8 C9 122.479 3.00 +FCE C34 N8 O14 114.858 2.93 +FCE C9 N8 O14 122.663 1.50 +FCE C37 C9 N8 115.369 3.00 +FCE C37 C9 O8 122.227 1.50 +FCE N8 C9 O8 122.404 1.73 +FCE C17 N9 C2 121.093 1.61 +FCE C17 N9 H9 119.649 3.00 +FCE C2 N9 H9 119.257 2.01 +FCE C1 C10 N1 111.523 3.00 +FCE C1 C10 C18 110.499 3.00 +FCE C1 C10 H10 107.861 1.50 +FCE N1 C10 C18 110.740 2.58 +FCE N1 C10 H10 107.845 1.50 +FCE C18 C10 H10 108.286 1.50 +FCE C2 C11 N2 112.031 3.00 +FCE C2 C11 H11 108.839 1.76 +FCE C2 C11 H12 108.839 1.76 +FCE N2 C11 H11 109.295 1.50 +FCE N2 C11 H12 109.295 1.50 +FCE H11 C11 H12 107.977 1.96 +FCE N3 C13 C4 111.523 3.00 +FCE N3 C13 C21 110.740 2.58 +FCE N3 C13 H13 107.845 1.50 +FCE C4 C13 C21 110.499 3.00 +FCE C4 C13 H13 107.861 1.50 +FCE C21 C13 H13 108.286 1.50 +FCE C5 C14 N7 112.031 3.00 +FCE C5 C14 H14 108.839 1.76 +FCE C5 C14 H15 108.839 1.76 +FCE N7 C14 H14 109.295 1.50 +FCE N7 C14 H15 109.295 1.50 +FCE H14 C14 H15 107.977 1.96 +FCE N4 C16 C24 110.740 2.58 +FCE N4 C16 C7 111.523 3.00 +FCE N4 C16 H16 107.845 1.50 +FCE C24 C16 C7 110.499 3.00 +FCE C24 C16 H16 108.286 1.50 +FCE C7 C16 H16 107.861 1.50 +FCE N9 C17 C8 112.031 3.00 +FCE N9 C17 H17 109.295 1.50 +FCE N9 C17 H18 109.295 1.50 +FCE C8 C17 H17 108.839 1.76 +FCE C8 C17 H18 108.839 1.76 +FCE H17 C17 H18 107.977 1.96 +FCE C10 C18 C25 113.119 3.00 +FCE C10 C18 H19 108.732 1.50 +FCE C10 C18 H20 108.732 1.50 +FCE C25 C18 H19 108.721 1.50 +FCE C25 C18 H20 108.721 1.50 +FCE H19 C18 H20 107.655 1.50 +FCE C13 C21 C27 113.119 3.00 +FCE C13 C21 H21 108.732 1.50 +FCE C13 C21 H22 108.732 1.50 +FCE C27 C21 H21 108.721 1.50 +FCE C27 C21 H22 108.721 1.50 +FCE H21 C21 H22 107.655 1.50 +FCE C16 C24 C29 113.119 3.00 +FCE C16 C24 H23 108.732 1.50 +FCE C16 C24 H24 108.732 1.50 +FCE C29 C24 H23 108.721 1.50 +FCE C29 C24 H24 108.721 1.50 +FCE H23 C24 H24 107.655 1.50 +FCE C18 C25 C30 114.822 3.00 +FCE C18 C25 H25 109.216 1.64 +FCE C18 C25 H26 109.216 1.64 +FCE C30 C25 H25 108.518 1.50 +FCE C30 C25 H26 108.518 1.50 +FCE H25 C25 H26 107.958 2.23 +FCE C32 C27 C21 114.822 3.00 +FCE C32 C27 H27 108.518 1.50 +FCE C32 C27 H28 108.518 1.50 +FCE C21 C27 H27 109.216 1.64 +FCE C21 C27 H28 109.216 1.64 +FCE H27 C27 H28 107.958 2.23 +FCE C24 C29 C34 114.822 3.00 +FCE C24 C29 H29 109.216 1.64 +FCE C24 C29 H30 109.216 1.64 +FCE C34 C29 H29 108.518 1.50 +FCE C34 C29 H30 108.518 1.50 +FCE H29 C29 H30 107.958 2.23 +FCE C25 C30 N5 112.266 2.83 +FCE C25 C30 H31 109.148 1.50 +FCE C25 C30 H32 109.148 1.50 +FCE N5 C30 H31 109.678 1.50 +FCE N5 C30 H32 109.678 1.50 +FCE H31 C30 H32 108.421 1.50 +FCE C27 C32 N6 112.266 2.83 +FCE C27 C32 H33 109.148 1.50 +FCE C27 C32 H34 109.148 1.50 +FCE N6 C32 H33 109.678 1.50 +FCE N6 C32 H34 109.678 1.50 +FCE H33 C32 H34 108.421 1.50 +FCE C29 C34 N8 112.266 2.83 +FCE C29 C34 H35 109.148 1.50 +FCE C29 C34 H36 109.148 1.50 +FCE N8 C34 H35 109.678 1.50 +FCE N8 C34 H36 109.678 1.50 +FCE H35 C34 H36 108.421 1.50 +FCE C6 C35 H37 109.439 1.50 +FCE C6 C35 H38 109.439 1.50 +FCE C6 C35 H39 109.439 1.50 +FCE H37 C35 H38 109.363 2.66 +FCE H37 C35 H39 109.363 2.66 +FCE H38 C35 H39 109.363 2.66 +FCE C3 C36 H40 109.439 1.50 +FCE C3 C36 H41 109.439 1.50 +FCE C3 C36 H42 109.439 1.50 +FCE H40 C36 H41 109.363 2.66 +FCE H40 C36 H42 109.363 2.66 +FCE H41 C36 H42 109.363 2.66 +FCE C9 C37 H43 109.439 1.50 +FCE C9 C37 H44 109.439 1.50 +FCE C9 C37 H45 109.439 1.50 +FCE H43 C37 H44 109.363 2.66 +FCE H43 C37 H45 109.363 2.66 +FCE H44 C37 H45 109.363 2.66 +FCE O6 FE O10 90.016 6.122 +FCE O6 FE O11 90.016 6.122 +FCE O6 FE O3 90.016 6.122 +FCE O6 FE O8 90.016 6.122 +FCE O6 FE O14 180.0 10.177 +FCE O10 FE O11 90.016 6.122 +FCE O10 FE O3 90.016 6.122 +FCE O10 FE O8 180.0 10.177 +FCE O10 FE O14 90.016 6.122 +FCE O11 FE O3 180.0 10.177 +FCE O11 FE O8 90.016 6.122 +FCE O11 FE O14 90.016 6.122 +FCE O3 FE O8 90.016 6.122 +FCE O3 FE O14 90.016 6.122 +FCE O8 FE O14 90.016 6.122 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FCE sp2_sp2_17 C10 C1 N7 C14 180.000 5.0 2 +FCE sp2_sp2_20 O1 C1 N7 H7 180.000 5.0 2 +FCE sp2_sp3_55 N7 C1 C10 N1 0.000 20.0 6 +FCE sp2_sp2_9 C17 C8 N4 C16 180.000 5.0 2 +FCE sp2_sp2_12 O17 C8 N4 H5 180.000 5.0 2 +FCE sp2_sp3_31 C8 N4 C16 C24 0.000 20.0 6 +FCE sp2_sp3_26 N2 C5 C14 N7 120.000 20.0 6 +FCE sp2_sp3_98 O10 N5 C30 C25 120.000 20.0 6 +FCE sp2_sp2_29 C35 C6 N6 C32 180.000 5.0 2 +FCE sp2_sp2_32 O6 C6 N6 O11 180.000 5.0 2 +FCE sp2_sp3_91 N6 C6 C35 H37 0.000 20.0 6 +FCE sp2_sp3_86 O11 N6 C32 C27 120.000 20.0 6 +FCE sp2_sp3_43 O7 C7 C16 N4 0.000 20.0 6 +FCE sp2_sp3_38 C1 N7 C14 C5 120.000 20.0 6 +FCE sp2_sp3_67 C4 N1 C10 C1 0.000 20.0 6 +FCE sp2_sp2_21 C13 C4 N1 C10 180.000 5.0 2 +FCE sp2_sp2_24 O4 C4 N1 H1 180.000 5.0 2 +FCE sp2_sp3_8 O17 C8 C17 N9 120.000 20.0 6 +FCE sp2_sp2_25 C37 C9 N8 C34 180.000 5.0 2 +FCE sp2_sp2_28 O8 C9 N8 O14 180.000 5.0 2 +FCE sp2_sp3_50 C9 N8 C34 C29 120.000 20.0 6 +FCE sp2_sp3_73 N8 C9 C37 H43 0.000 20.0 6 +FCE sp2_sp3_2 C2 N9 C17 C8 120.000 20.0 6 +FCE sp3_sp3_37 C1 C10 C18 C25 180.000 10.0 3 +FCE sp3_sp3_28 N3 C13 C21 C27 180.000 10.0 3 +FCE sp3_sp3_1 N4 C16 C24 C29 180.000 10.0 3 +FCE sp3_sp3_64 C10 C18 C25 C30 180.000 10.0 3 +FCE sp3_sp3_55 C13 C21 C27 C32 180.000 10.0 3 +FCE sp3_sp3_10 C16 C24 C29 C34 180.000 10.0 3 +FCE sp3_sp3_73 C18 C25 C30 N5 180.000 10.0 3 +FCE sp2_sp2_1 C11 C2 N9 C17 180.000 5.0 2 +FCE sp2_sp2_4 O2 C2 N9 H9 180.000 5.0 2 +FCE sp2_sp3_14 N9 C2 C11 N2 120.000 20.0 6 +FCE sp3_sp3_46 C21 C27 C32 N6 180.000 10.0 3 +FCE sp3_sp3_19 C24 C29 C34 N8 180.000 10.0 3 +FCE sp2_sp2_5 C14 C5 N2 C11 180.000 5.0 2 +FCE sp2_sp2_8 O5 C5 N2 H2 180.000 5.0 2 +FCE sp2_sp3_20 C5 N2 C11 C2 120.000 20.0 6 +FCE sp2_sp2_33 C36 C3 N5 C30 180.000 5.0 2 +FCE sp2_sp2_36 O3 C3 N5 O10 180.000 5.0 2 +FCE sp2_sp3_103 O3 C3 C36 H40 0.000 20.0 6 +FCE sp2_sp2_13 C16 C7 N3 C13 180.000 5.0 2 +FCE sp2_sp2_16 O7 C7 N3 H4 180.000 5.0 2 +FCE sp2_sp3_61 C7 N3 C13 C4 0.000 20.0 6 +FCE sp2_sp3_79 N1 C4 C13 N3 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +FCE chir_1 C10 N1 C1 C18 positive +FCE chir_2 C13 N3 C4 C21 positive +FCE chir_3 C16 N4 C7 C24 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +FCE plan-1 C1 0.020 +FCE plan-1 C10 0.020 +FCE plan-1 N7 0.020 +FCE plan-1 O1 0.020 +FCE plan-2 C10 0.020 +FCE plan-2 C4 0.020 +FCE plan-2 H1 0.020 +FCE plan-2 N1 0.020 +FCE plan-3 C11 0.020 +FCE plan-3 C2 0.020 +FCE plan-3 N9 0.020 +FCE plan-3 O2 0.020 +FCE plan-4 C11 0.020 +FCE plan-4 C5 0.020 +FCE plan-4 H2 0.020 +FCE plan-4 N2 0.020 +FCE plan-5 C3 0.020 +FCE plan-5 C36 0.020 +FCE plan-5 N5 0.020 +FCE plan-5 O3 0.020 +FCE plan-6 C13 0.020 +FCE plan-6 C7 0.020 +FCE plan-6 H4 0.020 +FCE plan-6 N3 0.020 +FCE plan-7 C13 0.020 +FCE plan-7 C4 0.020 +FCE plan-7 N1 0.020 +FCE plan-7 O4 0.020 +FCE plan-8 C16 0.020 +FCE plan-8 C8 0.020 +FCE plan-8 H5 0.020 +FCE plan-8 N4 0.020 +FCE plan-9 C14 0.020 +FCE plan-9 C5 0.020 +FCE plan-9 N2 0.020 +FCE plan-9 O5 0.020 +FCE plan-10 C3 0.020 +FCE plan-10 C30 0.020 +FCE plan-10 N5 0.020 +FCE plan-10 O10 0.020 +FCE plan-11 C35 0.020 +FCE plan-11 C6 0.020 +FCE plan-11 N6 0.020 +FCE plan-11 O6 0.020 +FCE plan-12 C32 0.020 +FCE plan-12 C6 0.020 +FCE plan-12 N6 0.020 +FCE plan-12 O11 0.020 +FCE plan-13 C16 0.020 +FCE plan-13 C7 0.020 +FCE plan-13 N3 0.020 +FCE plan-13 O7 0.020 +FCE plan-14 C1 0.020 +FCE plan-14 C14 0.020 +FCE plan-14 H7 0.020 +FCE plan-14 N7 0.020 +FCE plan-15 C17 0.020 +FCE plan-15 C8 0.020 +FCE plan-15 N4 0.020 +FCE plan-15 O17 0.020 +FCE plan-16 C34 0.020 +FCE plan-16 C9 0.020 +FCE plan-16 N8 0.020 +FCE plan-16 O14 0.020 +FCE plan-17 C37 0.020 +FCE plan-17 C9 0.020 +FCE plan-17 N8 0.020 +FCE plan-17 O8 0.020 +FCE plan-18 C17 0.020 +FCE plan-18 C2 0.020 +FCE plan-18 H9 0.020 +FCE plan-18 N9 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FCE acedrg 290 "dictionary generator" +FCE acedrg_database 12 "data source" +FCE rdkit 2019.09.1 "Chemoinformatics tool" +FCE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FCE servalcat 0.4.62 'optimization tool' diff --git a/f/FCI.cif b/f/FCI.cif index d6b7bc141b..681ffc192a 100644 --- a/f/FCI.cif +++ b/f/FCI.cif @@ -7,113 +7,115 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FCI FCI 'FERRICROCIN-IRON ' NON-POLYMER 95 51 . +FCI FCI FERRICROCIN-IRON NON-POLYMER 94 50 . data_comp_FCI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FCI O17 O O 0.000 0.000 0.000 0.000 -FCI C8 C C 0.000 -0.159 -1.211 0.276 -FCI C17 C CH2 0.000 0.879 -1.981 1.080 -FCI H171 H H 0.000 0.812 -1.621 2.109 -FCI H172 H H 0.000 1.856 -1.719 0.667 -FCI N9 N NH1 0.000 0.713 -3.433 1.059 -FCI HN9 H H 0.000 0.319 -3.877 1.876 -FCI C2 C C 0.000 1.049 -4.204 0.029 -FCI O2 O O 0.000 1.489 -3.682 -1.016 -FCI C11 C CH1 0.000 0.866 -5.719 0.126 -FCI H11 H H 0.000 1.842 -6.194 -0.046 -FCI C38 C CH2 0.000 0.385 -6.110 1.526 -FCI H381 H H 0.000 -0.684 -6.331 1.479 -FCI H382 H H 0.000 0.551 -5.267 2.200 -FCI O18 O OH1 0.000 1.085 -7.249 2.007 -FCI H18 H H 0.000 0.762 -7.474 2.890 -FCI N2 N NH1 0.000 -0.062 -6.211 -0.884 -FCI HN2 H H 0.000 0.202 -7.018 -1.431 -FCI C5 C C 0.000 -1.241 -5.642 -1.116 -FCI O5 O O 0.000 -1.622 -4.666 -0.437 -FCI C14 C CH2 0.000 -2.112 -6.222 -2.205 -FCI H141 H H 0.000 -2.427 -7.219 -1.892 -FCI H142 H H 0.000 -1.512 -6.299 -3.114 -FCI N7 N NH1 0.000 -3.288 -5.399 -2.466 -FCI HN7 H H 0.000 -3.429 -4.575 -1.899 -FCI C1 C C 0.000 -4.186 -5.674 -3.408 -FCI O1 O O 0.000 -4.038 -6.680 -4.134 -FCI N4 N NH1 0.000 -1.269 -1.825 -0.110 -FCI HN4 H H 0.000 -1.407 -2.796 0.131 -FCI C16 C CH1 0.000 -2.291 -1.129 -0.870 -FCI H16 H H 0.000 -2.325 -0.115 -0.448 -FCI C24 C CH2 0.000 -1.899 -0.940 -2.341 -FCI H241 H H 0.000 -0.927 -0.442 -2.356 -FCI H242 H H 0.000 -2.648 -0.288 -2.794 -FCI C29 C CH2 0.000 -1.815 -2.237 -3.123 -FCI H291 H H 0.000 -2.755 -2.777 -2.991 -FCI H292 H H 0.000 -0.995 -2.831 -2.714 -FCI C34 C CH2 0.000 -1.575 -1.987 -4.603 -FCI H341 H H 0.000 -1.616 -2.947 -5.121 -FCI H342 H H 0.000 -0.579 -1.555 -4.718 -FCI N8 N N 0.000 -2.574 -1.077 -5.175 -FCI O14 O O2 0.000 -3.850 -1.493 -4.948 -FCI FE FE FE 0.000 -5.216 -0.092 -5.533 -FCI O3 O O2 0.000 -5.938 -0.472 -7.565 -FCI C3 C C 0.000 -6.488 -1.586 -7.670 -FCI C36 C CH3 0.000 -6.694 -2.194 -8.991 -FCI H363 H H 0.000 -6.184 -3.118 -9.030 -FCI H362 H H 0.000 -7.729 -2.348 -9.143 -FCI H361 H H 0.000 -6.316 -1.544 -9.733 -FCI O6 O O2 0.000 -5.813 1.904 -5.412 -FCI C6 C C 0.000 -6.155 2.190 -4.244 -FCI C35 C CH3 0.000 -7.002 3.366 -3.971 -FCI H353 H H 0.000 -7.894 3.049 -3.501 -FCI H352 H H 0.000 -6.480 4.030 -3.336 -FCI H351 H H 0.000 -7.230 3.848 -4.884 -FCI O8 O O2 0.000 -3.427 0.696 -6.263 -FCI C9 C C 0.000 -2.421 0.069 -5.866 -FCI C37 C CH3 0.000 -1.062 0.575 -6.161 -FCI H373 H H 0.000 -0.550 0.749 -5.253 -FCI H372 H H 0.000 -0.540 -0.144 -6.734 -FCI H371 H H 0.000 -1.138 1.478 -6.707 -FCI O10 O O2 0.000 -6.670 -1.620 -5.367 -FCI N5 N N 0.000 -6.894 -2.238 -6.570 -FCI C30 C CH2 0.000 -7.561 -3.541 -6.427 -FCI H301 H H 0.000 -7.150 -4.224 -7.173 -FCI H302 H H 0.000 -8.629 -3.404 -6.610 -FCI C25 C CH2 0.000 -7.357 -4.114 -5.052 -FCI H251 H H 0.000 -8.163 -4.819 -4.840 -FCI H252 H H 0.000 -7.385 -3.301 -4.324 -FCI C18 C CH2 0.000 -6.021 -4.828 -4.963 -FCI H181 H H 0.000 -5.352 -4.366 -5.693 -FCI H182 H H 0.000 -6.188 -5.872 -5.235 -FCI C10 C CH1 0.000 -5.391 -4.756 -3.575 -FCI H10 H H 0.000 -6.146 -5.264 -2.959 -FCI N1 N NH1 0.000 -5.389 -3.419 -3.000 -FCI HN1 H H 0.000 -4.748 -2.730 -3.367 -FCI C4 C C 0.000 -6.202 -3.074 -2.008 -FCI O4 O O 0.000 -7.059 -3.877 -1.587 -FCI O11 O O2 0.000 -4.947 0.348 -3.547 -FCI N6 N N 0.000 -5.743 1.422 -3.222 -FCI C32 C CH2 0.000 -6.007 1.546 -1.771 -FCI H321 H H 0.000 -6.250 2.591 -1.567 -FCI H322 H H 0.000 -5.089 1.277 -1.244 -FCI C27 C CH2 0.000 -7.150 0.653 -1.292 -FCI H271 H H 0.000 -8.091 1.153 -1.530 -FCI H272 H H 0.000 -7.061 0.543 -0.209 -FCI C21 C CH2 0.000 -7.122 -0.721 -1.948 -FCI H211 H H 0.000 -6.958 -0.554 -3.015 -FCI H212 H H 0.000 -8.111 -1.159 -1.797 -FCI C13 C CH1 0.000 -6.046 -1.680 -1.406 -FCI H13 H H 0.000 -6.262 -1.793 -0.334 -FCI N3 N NH1 0.000 -4.689 -1.158 -1.481 -FCI HN3 H H 0.000 -4.484 -0.395 -2.111 -FCI C7 C C 0.000 -3.714 -1.670 -0.734 -FCI O7 O O 0.000 -3.965 -2.581 0.086 +FCI FE FE FE FE 3.00 81.452 73.005 51.800 +FCI C1 C1 C C 0 82.967 70.044 55.834 +FCI C2 C2 C C 0 83.947 73.943 60.728 +FCI C3 C3 C C 0 82.418 70.973 50.241 +FCI C4 C4 C C 0 79.482 70.457 55.415 +FCI C5 C5 C C 0 83.884 71.119 59.105 +FCI C6 C6 C C 0 79.241 74.171 50.840 +FCI C7 C7 C C 0 79.496 73.113 57.048 +FCI C8 C8 C C 0 81.087 74.884 59.775 +FCI C9 C9 C C 0 83.234 74.812 52.653 +FCI C10 C10 C CH1 0 81.761 69.500 55.050 +FCI C11 C11 C CH1 0 85.079 72.947 60.433 +FCI C13 C13 C CH1 0 78.561 71.678 55.265 +FCI C14 C14 C CH2 0 84.152 70.069 58.037 +FCI C16 C16 C CH1 0 80.389 74.301 57.452 +FCI C17 C17 C CH2 0 81.522 74.318 61.117 +FCI C18 C18 C CH2 0 82.166 68.942 53.672 +FCI C21 C21 C CH2 0 78.045 71.717 53.815 +FCI C24 C24 C CH2 0 81.532 74.741 56.515 +FCI C25 C25 C CH2 0 81.057 68.523 52.680 +FCI C27 C27 C CH2 0 77.163 72.893 53.346 +FCI C29 C29 C CH2 0 82.576 73.683 56.121 +FCI C30 C30 C CH2 0 81.243 68.948 51.209 +FCI C32 C32 C CH2 0 77.806 74.237 52.937 +FCI C34 C34 C CH2 0 83.604 74.074 55.038 +FCI C35 C35 C CH3 0 78.593 75.242 49.982 +FCI C36 C36 C CH3 0 82.798 70.431 48.874 +FCI C37 C37 C CH3 0 84.494 75.626 52.408 +FCI C38 C38 C CH2 0 85.455 72.140 61.678 +FCI N1 N1 N NH1 0 80.749 70.545 54.954 +FCI N2 N2 N NH1 0 84.835 72.074 59.285 +FCI N3 N3 N NH1 0 79.238 72.879 55.745 +FCI N4 N4 N NH1 0 80.957 73.991 58.759 +FCI N5 N5 N NH0 0 81.446 70.381 50.963 +FCI N6 N6 N NH0 0 79.057 74.164 52.175 +FCI N7 N7 N NH1 0 83.006 69.817 57.159 +FCI N8 N8 N NH0 0 83.201 73.891 53.638 +FCI N9 N9 N NH1 0 82.721 73.483 61.036 +FCI O1 O1 O O 0 83.868 70.659 55.237 +FCI O2 O2 O O 0 84.200 75.154 60.641 +FCI O3 O3 O O 0 82.943 72.002 50.667 +FCI O4 O4 O O 0 79.026 69.441 55.963 +FCI O5 O5 O O 0 82.863 71.024 59.809 +FCI O6 O6 O O 0 80.004 73.351 50.332 +FCI O7 O7 O O 0 79.036 72.391 57.951 +FCI O8 O8 O O 0 82.268 74.929 51.903 +FCI O10 O10 O OC -1 80.558 71.113 51.566 +FCI O11 O11 O OC -1 80.081 74.047 52.971 +FCI O14 O14 O OC -1 82.772 72.686 53.376 +FCI O17 O17 O O 0 80.854 76.104 59.670 +FCI O18 O18 O OH1 0 86.625 71.369 61.453 +FCI H10 H10 H H 0 81.381 68.745 55.574 +FCI H11 H11 H H 0 85.880 73.493 60.186 +FCI H13 H13 H H 0 77.772 71.528 55.853 +FCI H141 H141 H H 0 84.396 69.232 58.487 +FCI H142 H142 H H 0 84.925 70.343 57.499 +FCI H16 H16 H H 0 79.785 75.083 57.565 +FCI H171 H171 H H 0 80.784 73.785 61.486 +FCI H172 H172 H H 0 81.690 75.063 61.734 +FCI H181 H181 H H 0 82.733 68.158 53.827 +FCI H182 H182 H H 0 82.729 69.612 53.233 +FCI H211 H211 H H 0 77.537 70.893 53.663 +FCI H212 H212 H H 0 78.818 71.676 53.229 +FCI H241 H241 H H 0 82.005 75.484 56.945 +FCI H242 H242 H H 0 81.131 75.095 55.694 +FCI H251 H251 H H 0 80.190 68.870 52.986 +FCI H252 H252 H H 0 80.983 67.544 52.700 +FCI H271 H271 H H 0 76.510 73.085 54.054 +FCI H272 H272 H H 0 76.635 72.581 52.580 +FCI H291 H291 H H 0 82.109 72.875 55.822 +FCI H292 H292 H H 0 83.075 73.430 56.927 +FCI H301 H301 H H 0 80.463 68.663 50.717 +FCI H302 H302 H H 0 81.996 68.459 50.859 +FCI H321 H321 H H 0 77.968 74.742 53.745 +FCI H322 H322 H H 0 77.155 74.728 52.426 +FCI H341 H341 H H 0 84.401 73.552 55.191 +FCI H342 H342 H H 0 83.841 75.000 55.178 +FCI H351 H351 H H 0 78.381 76.014 50.529 +FCI H352 H352 H H 0 77.780 74.892 49.589 +FCI H353 H353 H H 0 79.204 75.505 49.278 +FCI H361 H361 H H 0 82.033 69.991 48.473 +FCI H362 H362 H H 0 83.521 69.793 48.970 +FCI H363 H363 H H 0 83.085 71.160 48.306 +FCI H371 H371 H H 0 85.266 75.145 52.744 +FCI H372 H372 H H 0 84.422 76.479 52.863 +FCI H373 H373 H H 0 84.600 75.778 51.457 +FCI H381 H381 H H 0 84.712 71.543 61.917 +FCI H382 H382 H H 0 85.609 72.753 62.430 +FCI HN1 HN1 H H 0 80.980 71.288 54.557 +FCI HN2 HN2 H H 0 85.448 72.171 58.669 +FCI HN3 HN3 H H 0 79.528 73.449 55.157 +FCI HN4 HN4 H H 0 81.204 73.164 58.906 +FCI HN7 HN7 H H 0 82.303 69.449 57.558 +FCI HN9 HN9 H H 0 82.587 72.617 61.167 +FCI H18 H18 H H 0 86.800 70.932 62.156 loop_ _chem_comp_tree.comp_id @@ -121,217 +123,317 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FCI O17 n/a C8 START -FCI C8 O17 N4 . -FCI C17 C8 N9 . -FCI H171 C17 . . -FCI H172 C17 . . -FCI N9 C17 C2 . -FCI HN9 N9 . . -FCI C2 N9 C11 . -FCI O2 C2 . . -FCI C11 C2 N2 . -FCI H11 C11 . . -FCI C38 C11 O18 . -FCI H381 C38 . . -FCI H382 C38 . . -FCI O18 C38 H18 . -FCI H18 O18 . . -FCI N2 C11 C5 . -FCI HN2 N2 . . -FCI C5 N2 C14 . -FCI O5 C5 . . -FCI C14 C5 N7 . -FCI H141 C14 . . -FCI H142 C14 . . -FCI N7 C14 C1 . -FCI HN7 N7 . . -FCI C1 N7 O1 . -FCI O1 C1 . . -FCI N4 C8 C16 . -FCI HN4 N4 . . -FCI C16 N4 C24 . -FCI H16 C16 . . -FCI C24 C16 C29 . -FCI H241 C24 . . -FCI H242 C24 . . -FCI C29 C24 C34 . -FCI H291 C29 . . -FCI H292 C29 . . -FCI C34 C29 N8 . -FCI H341 C34 . . -FCI H342 C34 . . -FCI N8 C34 O14 . -FCI O14 N8 FE . -FCI FE O14 O11 . -FCI O3 FE C3 . -FCI C3 O3 C36 . -FCI C36 C3 H361 . -FCI H363 C36 . . -FCI H362 C36 . . -FCI H361 C36 . . -FCI O6 FE C6 . -FCI C6 O6 C35 . -FCI C35 C6 H351 . -FCI H353 C35 . . -FCI H352 C35 . . -FCI H351 C35 . . -FCI O8 FE C9 . -FCI C9 O8 C37 . -FCI C37 C9 H371 . -FCI H373 C37 . . -FCI H372 C37 . . -FCI H371 C37 . . -FCI O10 FE N5 . -FCI N5 O10 C30 . -FCI C30 N5 C25 . -FCI H301 C30 . . -FCI H302 C30 . . -FCI C25 C30 C18 . -FCI H251 C25 . . -FCI H252 C25 . . -FCI C18 C25 C10 . -FCI H181 C18 . . -FCI H182 C18 . . -FCI C10 C18 N1 . -FCI H10 C10 . . -FCI N1 C10 C4 . -FCI HN1 N1 . . -FCI C4 N1 O4 . -FCI O4 C4 . . -FCI O11 FE N6 . -FCI N6 O11 C32 . -FCI C32 N6 C27 . -FCI H321 C32 . . -FCI H322 C32 . . -FCI C27 C32 C21 . -FCI H271 C27 . . -FCI H272 C27 . . -FCI C21 C27 C13 . -FCI H211 C21 . . -FCI H212 C21 . . -FCI C13 C21 N3 . -FCI H13 C13 . . -FCI N3 C13 C7 . -FCI HN3 N3 . . -FCI C7 N3 O7 . -FCI O7 C7 . END -FCI C1 C10 . ADD -FCI C3 N5 . ADD -FCI C4 C13 . ADD -FCI C6 N6 . ADD -FCI C7 C16 . ADD -FCI C9 N8 . ADD +FCI O17 n/a C8 START +FCI C8 O17 N4 . +FCI C17 C8 N9 . +FCI H171 C17 . . +FCI H172 C17 . . +FCI N9 C17 C2 . +FCI HN9 N9 . . +FCI C2 N9 C11 . +FCI O2 C2 . . +FCI C11 C2 N2 . +FCI H11 C11 . . +FCI C38 C11 O18 . +FCI H381 C38 . . +FCI H382 C38 . . +FCI O18 C38 H18 . +FCI H18 O18 . . +FCI N2 C11 C5 . +FCI HN2 N2 . . +FCI C5 N2 C14 . +FCI O5 C5 . . +FCI C14 C5 N7 . +FCI H141 C14 . . +FCI H142 C14 . . +FCI N7 C14 C1 . +FCI HN7 N7 . . +FCI C1 N7 O1 . +FCI O1 C1 . . +FCI N4 C8 C16 . +FCI HN4 N4 . . +FCI C16 N4 C24 . +FCI H16 C16 . . +FCI C24 C16 C29 . +FCI H241 C24 . . +FCI H242 C24 . . +FCI C29 C24 C34 . +FCI H291 C29 . . +FCI H292 C29 . . +FCI C34 C29 N8 . +FCI H341 C34 . . +FCI H342 C34 . . +FCI N8 C34 O14 . +FCI O14 N8 FE . +FCI FE O14 O11 . +FCI O3 FE C3 . +FCI C3 O3 C36 . +FCI C36 C3 H361 . +FCI H363 C36 . . +FCI H362 C36 . . +FCI H361 C36 . . +FCI O6 FE C6 . +FCI C6 O6 C35 . +FCI C35 C6 H351 . +FCI H353 C35 . . +FCI H352 C35 . . +FCI H351 C35 . . +FCI O8 FE C9 . +FCI C9 O8 C37 . +FCI C37 C9 H371 . +FCI H373 C37 . . +FCI H372 C37 . . +FCI H371 C37 . . +FCI O10 FE N5 . +FCI N5 O10 C30 . +FCI C30 N5 C25 . +FCI H301 C30 . . +FCI H302 C30 . . +FCI C25 C30 C18 . +FCI H251 C25 . . +FCI H252 C25 . . +FCI C18 C25 C10 . +FCI H181 C18 . . +FCI H182 C18 . . +FCI C10 C18 N1 . +FCI H10 C10 . . +FCI N1 C10 C4 . +FCI HN1 N1 . . +FCI C4 N1 O4 . +FCI O4 C4 . . +FCI O11 FE N6 . +FCI N6 O11 C32 . +FCI C32 N6 C27 . +FCI H321 C32 . . +FCI H322 C32 . . +FCI C27 C32 C21 . +FCI H271 C27 . . +FCI H272 C27 . . +FCI C21 C27 C13 . +FCI H211 C21 . . +FCI H212 C21 . . +FCI C13 C21 N3 . +FCI H13 C13 . . +FCI N3 C13 C7 . +FCI HN3 N3 . . +FCI C7 N3 O7 . +FCI O7 C7 . END +FCI C1 C10 . ADD +FCI C3 N5 . ADD +FCI C4 C13 . ADD +FCI C6 N6 . ADD +FCI C7 C16 . ADD +FCI C9 N8 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FCI C1 C(CCHN)(NCH)(O) +FCI C2 C(CCHN)(NCH)(O) +FCI C3 C(CH3)(NCO)(O) +FCI C4 C(CCHN)(NCH)(O) +FCI C5 C(CHHN)(NCH)(O) +FCI C6 C(CH3)(NCO)(O) +FCI C7 C(CCHN)(NCH)(O) +FCI C8 C(CHHN)(NCH)(O) +FCI C9 C(CH3)(NCO)(O) +FCI C10 C(CCHH)(CNO)(NCH)(H) +FCI C11 C(CHHO)(CNO)(NCH)(H) +FCI C13 C(CCHH)(CNO)(NCH)(H) +FCI C14 C(CNO)(NCH)(H)2 +FCI C16 C(CCHH)(CNO)(NCH)(H) +FCI C17 C(CNO)(NCH)(H)2 +FCI C18 C(CCHH)(CCHN)(H)2 +FCI C21 C(CCHH)(CCHN)(H)2 +FCI C24 C(CCHH)(CCHN)(H)2 +FCI C25 C(CCHH)(CHHN)(H)2 +FCI C27 C(CCHH)(CHHN)(H)2 +FCI C29 C(CCHH)(CHHN)(H)2 +FCI C30 C(CCHH)(NCO)(H)2 +FCI C32 C(CCHH)(NCO)(H)2 +FCI C34 C(CCHH)(NCO)(H)2 +FCI C35 C(CNO)(H)3 +FCI C36 C(CNO)(H)3 +FCI C37 C(CNO)(H)3 +FCI C38 C(CCHN)(OH)(H)2 +FCI N1 N(CCCH)(CCO)(H) +FCI N2 N(CCCH)(CCO)(H) +FCI N3 N(CCCH)(CCO)(H) +FCI N4 N(CCCH)(CCO)(H) +FCI N5 N(CCHH)(CCO)(O) +FCI N6 N(CCHH)(CCO)(O) +FCI N7 N(CCHH)(CCO)(H) +FCI N8 N(CCHH)(CCO)(O) +FCI N9 N(CCHH)(CCO)(H) +FCI O1 O(CCN) +FCI O2 O(CCN) +FCI O3 O(CCN) +FCI O4 O(CCN) +FCI O5 O(CCN) +FCI O6 O(CCN) +FCI O7 O(CCN) +FCI O8 O(CCN) +FCI O10 O(NCC) +FCI O11 O(NCC) +FCI O14 O(NCC) +FCI O17 O(CCN) +FCI O18 O(CCHH)(H) +FCI H10 H(CCCN) +FCI H11 H(CCCN) +FCI H13 H(CCCN) +FCI H141 H(CCHN) +FCI H142 H(CCHN) +FCI H16 H(CCCN) +FCI H171 H(CCHN) +FCI H172 H(CCHN) +FCI H181 H(CCCH) +FCI H182 H(CCCH) +FCI H211 H(CCCH) +FCI H212 H(CCCH) +FCI H241 H(CCCH) +FCI H242 H(CCCH) +FCI H251 H(CCCH) +FCI H252 H(CCCH) +FCI H271 H(CCCH) +FCI H272 H(CCCH) +FCI H291 H(CCCH) +FCI H292 H(CCCH) +FCI H301 H(CCHN) +FCI H302 H(CCHN) +FCI H321 H(CCHN) +FCI H322 H(CCHN) +FCI H341 H(CCHN) +FCI H342 H(CCHN) +FCI H351 H(CCHH) +FCI H352 H(CCHH) +FCI H353 H(CCHH) +FCI H361 H(CCHH) +FCI H362 H(CCHH) +FCI H363 H(CCHH) +FCI H371 H(CCHH) +FCI H372 H(CCHH) +FCI H373 H(CCHH) +FCI H381 H(CCHO) +FCI H382 H(CCHO) +FCI HN1 H(NCC) +FCI HN2 H(NCC) +FCI HN3 H(NCC) +FCI HN4 H(NCC) +FCI HN7 H(NCC) +FCI HN9 H(NCC) +FCI H18 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FCI C1 C10 single 1.500 0.020 1.500 0.020 -FCI C1 N7 single 1.330 0.020 1.330 0.020 -FCI O1 C1 double 1.220 0.020 1.220 0.020 -FCI C11 C2 single 1.500 0.020 1.500 0.020 -FCI C2 N9 single 1.330 0.020 1.330 0.020 -FCI O2 C2 double 1.220 0.020 1.220 0.020 -FCI C36 C3 single 1.500 0.020 1.500 0.020 -FCI C3 N5 single 1.330 0.020 1.330 0.020 -FCI C3 O3 double 1.454 0.020 1.454 0.020 -FCI C4 C13 single 1.500 0.020 1.500 0.020 -FCI C4 N1 single 1.330 0.020 1.330 0.020 -FCI O4 C4 double 1.220 0.020 1.220 0.020 -FCI C14 C5 single 1.510 0.020 1.510 0.020 -FCI C5 N2 single 1.330 0.020 1.330 0.020 -FCI O5 C5 double 1.220 0.020 1.220 0.020 -FCI C35 C6 single 1.500 0.020 1.500 0.020 -FCI C6 N6 single 1.330 0.020 1.330 0.020 -FCI C6 O6 double 1.454 0.020 1.454 0.020 -FCI C7 C16 single 1.500 0.020 1.500 0.020 -FCI C7 N3 single 1.330 0.020 1.330 0.020 -FCI O7 C7 double 1.220 0.020 1.220 0.020 -FCI C17 C8 single 1.510 0.020 1.510 0.020 -FCI N4 C8 single 1.330 0.020 1.330 0.020 -FCI C8 O17 double 1.220 0.020 1.220 0.020 -FCI C37 C9 single 1.500 0.020 1.500 0.020 -FCI C9 N8 single 1.330 0.020 1.330 0.020 -FCI C9 O8 double 1.454 0.020 1.454 0.020 -FCI C10 C18 single 1.524 0.020 1.524 0.020 -FCI N1 C10 single 1.450 0.020 1.450 0.020 -FCI H10 C10 single 1.089 0.010 0.989 0.005 -FCI C38 C11 single 1.524 0.020 1.524 0.020 -FCI N2 C11 single 1.450 0.020 1.450 0.020 -FCI H11 C11 single 1.089 0.010 0.989 0.005 -FCI C13 C21 single 1.524 0.020 1.524 0.020 -FCI N3 C13 single 1.450 0.020 1.450 0.020 -FCI H13 C13 single 1.089 0.010 0.989 0.005 -FCI N7 C14 single 1.450 0.020 1.450 0.020 -FCI H141 C14 single 1.089 0.010 0.989 0.005 -FCI H142 C14 single 1.089 0.010 0.989 0.005 -FCI C24 C16 single 1.524 0.020 1.524 0.020 -FCI C16 N4 single 1.450 0.020 1.450 0.020 -FCI H16 C16 single 1.089 0.010 0.989 0.005 -FCI N9 C17 single 1.450 0.020 1.450 0.020 -FCI H171 C17 single 1.089 0.010 0.989 0.005 -FCI H172 C17 single 1.089 0.010 0.989 0.005 -FCI C18 C25 single 1.524 0.020 1.524 0.020 -FCI H181 C18 single 1.089 0.010 0.989 0.005 -FCI H182 C18 single 1.089 0.010 0.989 0.005 -FCI C21 C27 single 1.524 0.020 1.524 0.020 -FCI H211 C21 single 1.089 0.010 0.989 0.005 -FCI H212 C21 single 1.089 0.010 0.989 0.005 -FCI C29 C24 single 1.524 0.020 1.524 0.020 -FCI H241 C24 single 1.089 0.010 0.989 0.005 -FCI H242 C24 single 1.089 0.010 0.989 0.005 -FCI C25 C30 single 1.524 0.020 1.524 0.020 -FCI H251 C25 single 1.089 0.010 0.989 0.005 -FCI H252 C25 single 1.089 0.010 0.989 0.005 -FCI C27 C32 single 1.524 0.020 1.524 0.020 -FCI H271 C27 single 1.089 0.010 0.989 0.005 -FCI H272 C27 single 1.089 0.010 0.989 0.005 -FCI C34 C29 single 1.524 0.020 1.524 0.020 -FCI H291 C29 single 1.089 0.010 0.989 0.005 -FCI H292 C29 single 1.089 0.010 0.989 0.005 -FCI C30 N5 single 1.455 0.020 1.455 0.020 -FCI H301 C30 single 1.089 0.010 0.989 0.005 -FCI H302 C30 single 1.089 0.010 0.989 0.005 -FCI C32 N6 single 1.455 0.020 1.455 0.020 -FCI H321 C32 single 1.089 0.010 0.989 0.005 -FCI H322 C32 single 1.089 0.010 0.989 0.005 -FCI N8 C34 single 1.455 0.020 1.455 0.020 -FCI H341 C34 single 1.089 0.010 0.989 0.005 -FCI H342 C34 single 1.089 0.010 0.989 0.005 -FCI H351 C35 single 1.089 0.010 0.989 0.005 -FCI H352 C35 single 1.089 0.010 0.989 0.005 -FCI H353 C35 single 1.089 0.010 0.989 0.005 -FCI H361 C36 single 1.089 0.010 0.989 0.005 -FCI H362 C36 single 1.089 0.010 0.989 0.005 -FCI H363 C36 single 1.089 0.010 0.989 0.005 -FCI H371 C37 single 1.089 0.010 0.989 0.005 -FCI H372 C37 single 1.089 0.010 0.989 0.005 -FCI H373 C37 single 1.089 0.010 0.989 0.005 -FCI O18 C38 single 1.432 0.020 1.432 0.020 -FCI H381 C38 single 1.089 0.010 0.989 0.005 -FCI H382 C38 single 1.089 0.010 0.989 0.005 -FCI O3 FE single 1.870 0.020 1.870 0.020 -FCI O6 FE single 1.870 0.020 1.870 0.020 -FCI O8 FE single 1.870 0.020 1.870 0.020 -FCI O10 FE single 1.870 0.020 1.870 0.020 -FCI O11 FE single 1.870 0.020 1.870 0.020 -FCI FE O14 single 1.870 0.020 1.870 0.020 -FCI HN1 N1 single 1.016 0.010 0.899 0.007 -FCI HN2 N2 single 1.016 0.010 0.899 0.007 -FCI HN3 N3 single 1.016 0.010 0.899 0.007 -FCI HN4 N4 single 1.016 0.010 0.899 0.007 -FCI N5 O10 single 1.255 0.020 1.255 0.020 -FCI N6 O11 single 1.255 0.020 1.255 0.020 -FCI HN7 N7 single 1.016 0.010 0.899 0.007 -FCI O14 N8 single 1.255 0.020 1.255 0.020 -FCI HN9 N9 single 1.016 0.010 0.899 0.007 -FCI H18 O18 single 0.970 0.012 0.839 0.014 +FCI FE O3 SING n 2.04 0.08 2.04 0.08 +FCI FE O6 SING n 2.04 0.08 2.04 0.08 +FCI FE O8 SING n 2.04 0.08 2.04 0.08 +FCI FE O10 SING n 2.04 0.08 2.04 0.08 +FCI FE O11 SING n 2.04 0.08 2.04 0.08 +FCI FE O14 SING n 2.04 0.08 2.04 0.08 +FCI C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +FCI C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 +FCI C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCI C2 C11 SINGLE n 1.529 0.0100 1.529 0.0100 +FCI C2 N9 SINGLE n 1.328 0.0141 1.328 0.0141 +FCI C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCI C3 C36 SINGLE n 1.503 0.0198 1.503 0.0198 +FCI C3 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +FCI C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCI C4 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +FCI C4 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +FCI C4 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCI C5 C14 SINGLE n 1.515 0.0118 1.515 0.0118 +FCI C5 N2 SINGLE n 1.339 0.0146 1.339 0.0146 +FCI C5 O5 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCI C6 C35 SINGLE n 1.503 0.0198 1.503 0.0198 +FCI C6 N6 SINGLE n 1.336 0.0134 1.336 0.0134 +FCI C6 O6 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCI C7 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +FCI C7 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +FCI C7 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +FCI C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 +FCI C8 N4 SINGLE n 1.339 0.0146 1.339 0.0146 +FCI C8 O17 DOUBLE n 1.238 0.0200 1.238 0.0200 +FCI C9 C37 SINGLE n 1.503 0.0198 1.503 0.0198 +FCI C9 N8 SINGLE n 1.336 0.0134 1.336 0.0134 +FCI C9 O8 DOUBLE n 1.229 0.0152 1.229 0.0152 +FCI C10 C18 SINGLE n 1.532 0.0105 1.532 0.0105 +FCI C10 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +FCI C11 C38 SINGLE n 1.525 0.0114 1.525 0.0114 +FCI C11 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +FCI C13 C21 SINGLE n 1.532 0.0105 1.532 0.0105 +FCI C13 N3 SINGLE n 1.451 0.0100 1.451 0.0100 +FCI C14 N7 SINGLE n 1.459 0.0116 1.459 0.0116 +FCI C16 C24 SINGLE n 1.532 0.0105 1.532 0.0105 +FCI C16 N4 SINGLE n 1.451 0.0100 1.451 0.0100 +FCI C17 N9 SINGLE n 1.459 0.0116 1.459 0.0116 +FCI C18 C25 SINGLE n 1.520 0.0200 1.520 0.0200 +FCI C21 C27 SINGLE n 1.520 0.0200 1.520 0.0200 +FCI C24 C29 SINGLE n 1.520 0.0200 1.520 0.0200 +FCI C25 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +FCI C27 C32 SINGLE n 1.521 0.0200 1.521 0.0200 +FCI C29 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +FCI C30 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +FCI C32 N6 SINGLE n 1.455 0.0111 1.455 0.0111 +FCI C34 N8 SINGLE n 1.455 0.0111 1.455 0.0111 +FCI C38 O18 SINGLE n 1.419 0.0157 1.419 0.0157 +FCI N5 O10 SINGLE n 1.298 0.0200 1.298 0.0200 +FCI N6 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +FCI N8 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +FCI C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +FCI C11 H11 SINGLE n 1.092 0.0100 0.999 0.0200 +FCI C13 H13 SINGLE n 1.092 0.0100 0.995 0.0153 +FCI C14 H141 SINGLE n 1.092 0.0100 0.982 0.0200 +FCI C14 H142 SINGLE n 1.092 0.0100 0.982 0.0200 +FCI C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +FCI C17 H171 SINGLE n 1.092 0.0100 0.982 0.0200 +FCI C17 H172 SINGLE n 1.092 0.0100 0.982 0.0200 +FCI C18 H181 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C18 H182 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C21 H211 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C21 H212 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C24 H241 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C24 H242 SINGLE n 1.092 0.0100 0.980 0.0200 +FCI C25 H251 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C25 H252 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C27 H271 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C27 H272 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C29 H291 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C29 H292 SINGLE n 1.092 0.0100 0.982 0.0161 +FCI C30 H301 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C30 H302 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C32 H321 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C32 H322 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +FCI C35 H351 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C35 H352 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C35 H353 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C36 H361 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C36 H362 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C36 H363 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C37 H371 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C37 H372 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C37 H373 SINGLE n 1.092 0.0100 0.969 0.0173 +FCI C38 H381 SINGLE n 1.092 0.0100 0.983 0.0200 +FCI C38 H382 SINGLE n 1.092 0.0100 0.983 0.0200 +FCI N1 HN1 SINGLE n 1.013 0.0120 0.872 0.0200 +FCI N2 HN2 SINGLE n 1.013 0.0120 0.872 0.0200 +FCI N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0200 +FCI N4 HN4 SINGLE n 1.013 0.0120 0.872 0.0200 +FCI N7 HN7 SINGLE n 1.013 0.0120 0.885 0.0200 +FCI N9 HN9 SINGLE n 1.013 0.0120 0.885 0.0200 +FCI O18 H18 SINGLE n 0.972 0.0180 0.846 0.0200 loop_ _chem_comp_angle.comp_id @@ -340,196 +442,196 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FCI O17 C8 C17 120.500 3.000 -FCI O17 C8 N4 123.000 3.000 -FCI C17 C8 N4 116.500 3.000 -FCI C8 C17 H171 109.470 3.000 -FCI C8 C17 H172 109.470 3.000 -FCI C8 C17 N9 111.600 3.000 -FCI H171 C17 H172 107.900 3.000 -FCI H171 C17 N9 109.470 3.000 -FCI H172 C17 N9 109.470 3.000 -FCI C17 N9 HN9 118.500 3.000 -FCI C17 N9 C2 121.500 3.000 -FCI HN9 N9 C2 120.000 3.000 -FCI N9 C2 O2 123.000 3.000 -FCI N9 C2 C11 116.500 3.000 -FCI O2 C2 C11 120.500 3.000 -FCI C2 C11 H11 108.810 3.000 -FCI C2 C11 C38 109.470 3.000 -FCI C2 C11 N2 111.600 3.000 -FCI H11 C11 C38 108.340 3.000 -FCI H11 C11 N2 108.550 3.000 -FCI C38 C11 N2 110.000 3.000 -FCI C11 C38 H381 109.470 3.000 -FCI C11 C38 H382 109.470 3.000 -FCI C11 C38 O18 109.470 3.000 -FCI H381 C38 H382 107.900 3.000 -FCI H381 C38 O18 109.470 3.000 -FCI H382 C38 O18 109.470 3.000 -FCI C38 O18 H18 109.470 3.000 -FCI C11 N2 HN2 118.500 3.000 -FCI C11 N2 C5 121.500 3.000 -FCI HN2 N2 C5 120.000 3.000 -FCI N2 C5 O5 123.000 3.000 -FCI N2 C5 C14 116.500 3.000 -FCI O5 C5 C14 120.500 3.000 -FCI C5 C14 H141 109.470 3.000 -FCI C5 C14 H142 109.470 3.000 -FCI C5 C14 N7 111.600 3.000 -FCI H141 C14 H142 107.900 3.000 -FCI H141 C14 N7 109.470 3.000 -FCI H142 C14 N7 109.470 3.000 -FCI C14 N7 HN7 118.500 3.000 -FCI C14 N7 C1 121.500 3.000 -FCI HN7 N7 C1 120.000 3.000 -FCI N7 C1 O1 123.000 3.000 -FCI N7 C1 C10 116.500 3.000 -FCI O1 C1 C10 120.500 3.000 -FCI C8 N4 HN4 120.000 3.000 -FCI C8 N4 C16 121.500 3.000 -FCI HN4 N4 C16 118.500 3.000 -FCI N4 C16 H16 108.550 3.000 -FCI N4 C16 C24 110.000 3.000 -FCI N4 C16 C7 111.600 3.000 -FCI H16 C16 C24 108.340 3.000 -FCI H16 C16 C7 108.810 3.000 -FCI C24 C16 C7 109.470 3.000 -FCI C16 C24 H241 109.470 3.000 -FCI C16 C24 H242 109.470 3.000 -FCI C16 C24 C29 111.000 3.000 -FCI H241 C24 H242 107.900 3.000 -FCI H241 C24 C29 109.470 3.000 -FCI H242 C24 C29 109.470 3.000 -FCI C24 C29 H291 109.470 3.000 -FCI C24 C29 H292 109.470 3.000 -FCI C24 C29 C34 111.000 3.000 -FCI H291 C29 H292 107.900 3.000 -FCI H291 C29 C34 109.470 3.000 -FCI H292 C29 C34 109.470 3.000 -FCI C29 C34 H341 109.470 3.000 -FCI C29 C34 H342 109.470 3.000 -FCI C29 C34 N8 105.000 3.000 -FCI H341 C34 H342 107.900 3.000 -FCI H341 C34 N8 109.470 3.000 -FCI H342 C34 N8 109.470 3.000 -FCI C34 N8 O14 120.000 3.000 -FCI C34 N8 C9 127.000 3.000 -FCI O14 N8 C9 120.000 3.000 -FCI N8 O14 FE 120.000 3.000 -FCI O14 FE O3 90.000 3.000 -FCI O14 FE O6 144.000 3.000 -FCI O14 FE O8 72.000 3.000 -FCI O14 FE O10 72.000 3.000 -FCI O14 FE O11 90.000 3.000 -FCI O3 FE O6 90.000 3.000 -FCI O3 FE O8 90.000 3.000 -FCI O6 FE O8 72.000 3.000 -FCI O3 FE O10 90.000 3.000 -FCI O6 FE O10 144.000 3.000 -FCI O8 FE O10 144.000 3.000 -FCI O3 FE O11 180.000 3.000 -FCI O6 FE O11 90.000 3.000 -FCI O8 FE O11 90.000 3.000 -FCI O10 FE O11 90.000 3.000 -FCI FE O3 C3 120.000 3.000 -FCI O3 C3 C36 120.000 3.000 -FCI O3 C3 N5 120.000 3.000 -FCI C36 C3 N5 116.500 3.000 -FCI C3 C36 H363 109.470 3.000 -FCI C3 C36 H362 109.470 3.000 -FCI C3 C36 H361 109.470 3.000 -FCI H363 C36 H362 109.470 3.000 -FCI H363 C36 H361 109.470 3.000 -FCI H362 C36 H361 109.470 3.000 -FCI FE O6 C6 120.000 3.000 -FCI O6 C6 C35 120.000 3.000 -FCI O6 C6 N6 120.000 3.000 -FCI C35 C6 N6 116.500 3.000 -FCI C6 C35 H353 109.470 3.000 -FCI C6 C35 H352 109.470 3.000 -FCI C6 C35 H351 109.470 3.000 -FCI H353 C35 H352 109.470 3.000 -FCI H353 C35 H351 109.470 3.000 -FCI H352 C35 H351 109.470 3.000 -FCI FE O8 C9 120.000 3.000 -FCI O8 C9 C37 120.000 3.000 -FCI O8 C9 N8 120.000 3.000 -FCI C37 C9 N8 116.500 3.000 -FCI C9 C37 H373 109.470 3.000 -FCI C9 C37 H372 109.470 3.000 -FCI C9 C37 H371 109.470 3.000 -FCI H373 C37 H372 109.470 3.000 -FCI H373 C37 H371 109.470 3.000 -FCI H372 C37 H371 109.470 3.000 -FCI FE O10 N5 120.000 3.000 -FCI O10 N5 C30 120.000 3.000 -FCI O10 N5 C3 120.000 3.000 -FCI C30 N5 C3 127.000 3.000 -FCI N5 C30 H301 109.470 3.000 -FCI N5 C30 H302 109.470 3.000 -FCI N5 C30 C25 105.000 3.000 -FCI H301 C30 H302 107.900 3.000 -FCI H301 C30 C25 109.470 3.000 -FCI H302 C30 C25 109.470 3.000 -FCI C30 C25 H251 109.470 3.000 -FCI C30 C25 H252 109.470 3.000 -FCI C30 C25 C18 111.000 3.000 -FCI H251 C25 H252 107.900 3.000 -FCI H251 C25 C18 109.470 3.000 -FCI H252 C25 C18 109.470 3.000 -FCI C25 C18 H181 109.470 3.000 -FCI C25 C18 H182 109.470 3.000 -FCI C25 C18 C10 111.000 3.000 -FCI H181 C18 H182 107.900 3.000 -FCI H181 C18 C10 109.470 3.000 -FCI H182 C18 C10 109.470 3.000 -FCI C18 C10 H10 108.340 3.000 -FCI C18 C10 N1 110.000 3.000 -FCI C18 C10 C1 109.470 3.000 -FCI H10 C10 N1 108.550 3.000 -FCI H10 C10 C1 108.810 3.000 -FCI N1 C10 C1 111.600 3.000 -FCI C10 N1 HN1 118.500 3.000 -FCI C10 N1 C4 121.500 3.000 -FCI HN1 N1 C4 120.000 3.000 -FCI N1 C4 O4 123.000 3.000 -FCI N1 C4 C13 116.500 3.000 -FCI O4 C4 C13 120.500 3.000 -FCI FE O11 N6 120.000 3.000 -FCI O11 N6 C32 120.000 3.000 -FCI O11 N6 C6 120.000 3.000 -FCI C32 N6 C6 127.000 3.000 -FCI N6 C32 H321 109.470 3.000 -FCI N6 C32 H322 109.470 3.000 -FCI N6 C32 C27 105.000 3.000 -FCI H321 C32 H322 107.900 3.000 -FCI H321 C32 C27 109.470 3.000 -FCI H322 C32 C27 109.470 3.000 -FCI C32 C27 H271 109.470 3.000 -FCI C32 C27 H272 109.470 3.000 -FCI C32 C27 C21 111.000 3.000 -FCI H271 C27 H272 107.900 3.000 -FCI H271 C27 C21 109.470 3.000 -FCI H272 C27 C21 109.470 3.000 -FCI C27 C21 H211 109.470 3.000 -FCI C27 C21 H212 109.470 3.000 -FCI C27 C21 C13 111.000 3.000 -FCI H211 C21 H212 107.900 3.000 -FCI H211 C21 C13 109.470 3.000 -FCI H212 C21 C13 109.470 3.000 -FCI C21 C13 H13 108.340 3.000 -FCI C21 C13 N3 110.000 3.000 -FCI C21 C13 C4 109.470 3.000 -FCI H13 C13 N3 108.550 3.000 -FCI H13 C13 C4 108.810 3.000 -FCI N3 C13 C4 111.600 3.000 -FCI C13 N3 HN3 118.500 3.000 -FCI C13 N3 C7 121.500 3.000 -FCI HN3 N3 C7 120.000 3.000 -FCI N3 C7 O7 123.000 3.000 -FCI N3 C7 C16 116.500 3.000 -FCI O7 C7 C16 120.500 3.000 +FCI FE O3 C3 109.47 5.0 +FCI FE O6 C6 109.47 5.0 +FCI FE O8 C9 109.47 5.0 +FCI FE O10 N5 109.47 5.0 +FCI FE O11 N6 109.47 5.0 +FCI FE O14 N8 109.47 5.0 +FCI C10 C1 N7 116.969 1.50 +FCI C10 C1 O1 120.287 1.57 +FCI N7 C1 O1 122.744 1.50 +FCI C11 C2 N9 116.387 2.13 +FCI C11 C2 O2 120.615 1.77 +FCI N9 C2 O2 122.998 1.50 +FCI C36 C3 N5 115.369 3.00 +FCI C36 C3 O3 122.227 1.50 +FCI N5 C3 O3 122.404 1.73 +FCI C13 C4 N1 116.628 2.03 +FCI C13 C4 O4 120.475 1.57 +FCI N1 C4 O4 122.897 1.50 +FCI C14 C5 N2 115.555 2.01 +FCI C14 C5 O5 120.941 1.56 +FCI N2 C5 O5 123.504 1.50 +FCI C35 C6 N6 115.369 3.00 +FCI C35 C6 O6 122.227 1.50 +FCI N6 C6 O6 122.404 1.73 +FCI C16 C7 N3 116.628 2.03 +FCI C16 C7 O7 120.475 1.57 +FCI N3 C7 O7 122.897 1.50 +FCI C17 C8 N4 115.555 2.01 +FCI C17 C8 O17 120.941 1.56 +FCI N4 C8 O17 123.504 1.50 +FCI C37 C9 N8 115.369 3.00 +FCI C37 C9 O8 122.227 1.50 +FCI N8 C9 O8 122.404 1.73 +FCI C1 C10 C18 110.499 3.00 +FCI C1 C10 N1 111.523 3.00 +FCI C1 C10 H10 107.861 1.50 +FCI C18 C10 N1 110.740 2.58 +FCI C18 C10 H10 108.286 1.50 +FCI N1 C10 H10 107.845 1.50 +FCI C2 C11 C38 110.313 2.56 +FCI C2 C11 N2 111.760 3.00 +FCI C2 C11 H11 108.157 1.50 +FCI C38 C11 N2 111.304 2.34 +FCI C38 C11 H11 108.781 1.50 +FCI N2 C11 H11 107.119 1.50 +FCI C4 C13 C21 110.499 3.00 +FCI C4 C13 N3 111.523 3.00 +FCI C4 C13 H13 107.861 1.50 +FCI C21 C13 N3 110.740 2.58 +FCI C21 C13 H13 108.286 1.50 +FCI N3 C13 H13 107.845 1.50 +FCI C5 C14 N7 112.031 3.00 +FCI C5 C14 H141 108.839 1.76 +FCI C5 C14 H142 108.839 1.76 +FCI N7 C14 H141 109.295 1.50 +FCI N7 C14 H142 109.295 1.50 +FCI H141 C14 H142 107.977 1.96 +FCI C7 C16 C24 110.499 3.00 +FCI C7 C16 N4 111.523 3.00 +FCI C7 C16 H16 107.861 1.50 +FCI C24 C16 N4 110.740 2.58 +FCI C24 C16 H16 108.286 1.50 +FCI N4 C16 H16 107.845 1.50 +FCI C8 C17 N9 112.031 3.00 +FCI C8 C17 H171 108.839 1.76 +FCI C8 C17 H172 108.839 1.76 +FCI N9 C17 H171 109.295 1.50 +FCI N9 C17 H172 109.295 1.50 +FCI H171 C17 H172 107.977 1.96 +FCI C10 C18 C25 113.119 3.00 +FCI C10 C18 H181 108.732 1.50 +FCI C10 C18 H182 108.732 1.50 +FCI C25 C18 H181 108.721 1.50 +FCI C25 C18 H182 108.721 1.50 +FCI H181 C18 H182 107.655 1.50 +FCI C13 C21 C27 113.119 3.00 +FCI C13 C21 H211 108.732 1.50 +FCI C13 C21 H212 108.732 1.50 +FCI C27 C21 H211 108.721 1.50 +FCI C27 C21 H212 108.721 1.50 +FCI H211 C21 H212 107.655 1.50 +FCI C16 C24 C29 113.119 3.00 +FCI C16 C24 H241 108.732 1.50 +FCI C16 C24 H242 108.732 1.50 +FCI C29 C24 H241 108.721 1.50 +FCI C29 C24 H242 108.721 1.50 +FCI H241 C24 H242 107.655 1.50 +FCI C18 C25 C30 114.822 3.00 +FCI C18 C25 H251 109.216 1.64 +FCI C18 C25 H252 109.216 1.64 +FCI C30 C25 H251 108.518 1.50 +FCI C30 C25 H252 108.518 1.50 +FCI H251 C25 H252 107.958 2.23 +FCI C21 C27 C32 114.822 3.00 +FCI C21 C27 H271 109.216 1.64 +FCI C21 C27 H272 109.216 1.64 +FCI C32 C27 H271 108.518 1.50 +FCI C32 C27 H272 108.518 1.50 +FCI H271 C27 H272 107.958 2.23 +FCI C24 C29 C34 114.822 3.00 +FCI C24 C29 H291 109.216 1.64 +FCI C24 C29 H292 109.216 1.64 +FCI C34 C29 H291 108.518 1.50 +FCI C34 C29 H292 108.518 1.50 +FCI H291 C29 H292 107.958 2.23 +FCI C25 C30 N5 112.266 2.83 +FCI C25 C30 H301 109.148 1.50 +FCI C25 C30 H302 109.148 1.50 +FCI N5 C30 H301 109.678 1.50 +FCI N5 C30 H302 109.678 1.50 +FCI H301 C30 H302 108.421 1.50 +FCI C27 C32 N6 112.266 2.83 +FCI C27 C32 H321 109.148 1.50 +FCI C27 C32 H322 109.148 1.50 +FCI N6 C32 H321 109.678 1.50 +FCI N6 C32 H322 109.678 1.50 +FCI H321 C32 H322 108.421 1.50 +FCI C29 C34 N8 112.266 2.83 +FCI C29 C34 H341 109.148 1.50 +FCI C29 C34 H342 109.148 1.50 +FCI N8 C34 H341 109.678 1.50 +FCI N8 C34 H342 109.678 1.50 +FCI H341 C34 H342 108.421 1.50 +FCI C6 C35 H351 109.439 1.50 +FCI C6 C35 H352 109.439 1.50 +FCI C6 C35 H353 109.439 1.50 +FCI H351 C35 H352 109.363 2.66 +FCI H351 C35 H353 109.363 2.66 +FCI H352 C35 H353 109.363 2.66 +FCI C3 C36 H361 109.439 1.50 +FCI C3 C36 H362 109.439 1.50 +FCI C3 C36 H363 109.439 1.50 +FCI H361 C36 H362 109.363 2.66 +FCI H361 C36 H363 109.363 2.66 +FCI H362 C36 H363 109.363 2.66 +FCI C9 C37 H371 109.439 1.50 +FCI C9 C37 H372 109.439 1.50 +FCI C9 C37 H373 109.439 1.50 +FCI H371 C37 H372 109.363 2.66 +FCI H371 C37 H373 109.363 2.66 +FCI H372 C37 H373 109.363 2.66 +FCI C11 C38 O18 111.184 3.00 +FCI C11 C38 H381 109.427 1.50 +FCI C11 C38 H382 109.427 1.50 +FCI O18 C38 H381 109.353 1.50 +FCI O18 C38 H382 109.353 1.50 +FCI H381 C38 H382 108.095 1.88 +FCI C4 N1 C10 121.281 2.58 +FCI C4 N1 HN1 119.282 3.00 +FCI C10 N1 HN1 119.437 1.59 +FCI C5 N2 C11 122.237 2.97 +FCI C5 N2 HN2 119.511 3.00 +FCI C11 N2 HN2 118.252 3.00 +FCI C7 N3 C13 121.281 2.58 +FCI C7 N3 HN3 119.282 3.00 +FCI C13 N3 HN3 119.437 1.59 +FCI C8 N4 C16 122.368 1.50 +FCI C8 N4 HN4 118.679 3.00 +FCI C16 N4 HN4 118.954 1.59 +FCI C3 N5 C30 122.479 3.00 +FCI C3 N5 O10 122.663 1.50 +FCI C30 N5 O10 114.858 2.93 +FCI C6 N6 C32 122.479 3.00 +FCI C6 N6 O11 122.663 1.50 +FCI C32 N6 O11 114.858 2.93 +FCI C1 N7 C14 121.533 3.00 +FCI C1 N7 HN7 118.820 3.00 +FCI C14 N7 HN7 119.647 3.00 +FCI C9 N8 C34 122.479 3.00 +FCI C9 N8 O14 122.663 1.50 +FCI C34 N8 O14 114.858 2.93 +FCI C2 N9 C17 121.533 3.00 +FCI C2 N9 HN9 118.820 3.00 +FCI C17 N9 HN9 119.647 3.00 +FCI C38 O18 H18 108.539 3.00 +FCI O3 FE O10 90.016 6.122 +FCI O3 FE O6 90.016 6.122 +FCI O3 FE O11 180.0 10.177 +FCI O3 FE O8 90.016 6.122 +FCI O3 FE O14 90.016 6.122 +FCI O10 FE O6 90.016 6.122 +FCI O10 FE O11 90.016 6.122 +FCI O10 FE O8 180.0 10.177 +FCI O10 FE O14 90.016 6.122 +FCI O6 FE O11 90.016 6.122 +FCI O6 FE O8 90.016 6.122 +FCI O6 FE O14 180.0 10.177 +FCI O11 FE O8 90.016 6.122 +FCI O11 FE O14 90.016 6.122 +FCI O8 FE O14 90.016 6.122 loop_ _chem_comp_tor.comp_id @@ -541,56 +643,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FCI var_1 O17 C8 C17 N9 -166.539 20.000 3 -FCI var_2 C8 C17 N9 C2 76.468 20.000 3 -FCI CONST_1 C17 N9 C2 C11 180.000 0.000 0 -FCI var_3 N9 C2 C11 N2 118.838 20.000 3 -FCI var_4 C2 C11 C38 O18 -136.196 20.000 3 -FCI var_5 C11 C38 O18 H18 -179.947 20.000 1 -FCI var_6 C2 C11 N2 C5 -47.617 20.000 3 -FCI CONST_2 C11 N2 C5 C14 180.000 0.000 0 -FCI var_7 N2 C5 C14 N7 -172.493 20.000 3 -FCI var_8 C5 C14 N7 C1 177.773 20.000 3 -FCI CONST_3 C14 N7 C1 O1 0.000 0.000 0 -FCI var_9 N7 C1 C10 C18 157.250 20.000 3 -FCI CONST_4 O17 C8 N4 C16 0.000 0.000 0 -FCI var_10 C8 N4 C16 C24 76.041 20.000 3 -FCI var_11 N4 C16 C24 C29 66.857 20.000 3 -FCI var_12 C16 C24 C29 C34 173.744 20.000 3 -FCI var_13 C24 C29 C34 N8 -54.127 20.000 3 -FCI var_14 C29 C34 N8 O14 -53.939 20.000 1 -FCI var_15 C34 N8 O14 FE 180.000 20.000 1 -FCI var_16 N8 O14 FE O8 0.000 20.000 1 -FCI var_17 C3 O3 FE O10 0.000 20.000 1 -FCI var_18 FE O3 C3 C36 -150.000 20.000 1 -FCI CONST_5 O3 C3 N5 O10 0.000 0.000 0 -FCI var_19 O3 C3 C36 H361 -0.084 20.000 1 -FCI var_20 C6 O6 FE O11 0.000 20.000 1 -FCI var_21 FE O6 C6 C35 -150.000 20.000 1 -FCI CONST_6 O6 C6 N6 O11 0.000 0.000 0 -FCI var_22 O6 C6 C35 H351 0.340 20.000 1 -FCI var_23 C9 O8 FE O14 0.000 20.000 1 -FCI var_24 FE O8 C9 C37 180.000 20.000 1 -FCI CONST_7 O8 C9 N8 C34 180.000 0.000 0 -FCI var_25 O8 C9 C37 H371 0.534 20.000 1 -FCI var_26 N5 O10 FE O3 0.000 20.000 1 -FCI var_27 FE O10 N5 C30 150.000 20.000 1 -FCI var_28 O10 N5 C30 C25 -22.221 20.000 1 -FCI var_29 N5 C30 C25 C18 -83.042 20.000 3 -FCI var_30 C30 C25 C18 C10 148.214 20.000 3 -FCI var_31 C25 C18 C10 N1 -47.575 20.000 3 -FCI var_32 C18 C10 N1 C4 106.814 20.000 3 -FCI CONST_8 C10 N1 C4 O4 0.000 0.000 0 -FCI var_33 N1 C4 C13 C21 101.049 20.000 3 -FCI var_34 N6 O11 FE O6 0.000 20.000 1 -FCI var_35 FE O11 N6 C32 150.000 20.000 1 -FCI var_36 O11 N6 C32 C27 -82.753 20.000 1 -FCI var_37 N6 C32 C27 C21 40.308 20.000 3 -FCI var_38 C32 C27 C21 C13 75.613 20.000 3 -FCI var_39 C27 C21 C13 N3 -56.395 20.000 3 -FCI var_40 C21 C13 N3 C7 160.745 20.000 3 -FCI CONST_9 C13 N3 C7 O7 0.000 0.000 0 -FCI var_41 N3 C7 C16 N4 -174.541 20.000 3 +FCI sp2_sp2_1 C10 C1 N7 C14 180.000 5.0 2 +FCI sp2_sp2_4 O1 C1 N7 HN7 180.000 5.0 2 +FCI sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 +FCI sp3_sp3_10 C2 C11 C38 O18 180.000 10.0 3 +FCI sp2_sp3_61 C5 N2 C11 C2 0.000 20.0 6 +FCI sp3_sp3_19 C4 C13 C21 C27 180.000 10.0 3 +FCI sp2_sp3_67 C7 N3 C13 C4 0.000 20.0 6 +FCI sp2_sp3_74 C1 N7 C14 C5 120.000 20.0 6 +FCI sp3_sp3_28 C7 C16 C24 C29 180.000 10.0 3 +FCI sp2_sp3_79 C8 N4 C16 C7 0.000 20.0 6 +FCI sp2_sp3_86 C2 N9 C17 C8 120.000 20.0 6 +FCI sp3_sp3_37 C10 C18 C25 C30 180.000 10.0 3 +FCI sp3_sp3_46 C13 C21 C27 C32 180.000 10.0 3 +FCI sp3_sp3_55 C16 C24 C29 C34 180.000 10.0 3 +FCI sp3_sp3_64 C18 C25 C30 N5 180.000 10.0 3 +FCI sp3_sp3_73 C21 C27 C32 N6 180.000 10.0 3 +FCI sp2_sp3_7 N9 C2 C11 C38 0.000 20.0 6 +FCI sp2_sp2_5 C11 C2 N9 C17 180.000 5.0 2 +FCI sp2_sp2_8 O2 C2 N9 HN9 180.000 5.0 2 +FCI sp3_sp3_82 C24 C29 C34 N8 180.000 10.0 3 +FCI sp2_sp3_92 C3 N5 C30 C25 120.000 20.0 6 +FCI sp2_sp3_98 C6 N6 C32 C27 120.000 20.0 6 +FCI sp2_sp3_104 C9 N8 C34 C29 120.000 20.0 6 +FCI sp3_sp3_91 C11 C38 O18 H18 180.000 10.0 3 +FCI sp2_sp3_13 N5 C3 C36 H361 0.000 20.0 6 +FCI sp2_sp2_9 C36 C3 N5 C30 180.000 5.0 2 +FCI sp2_sp2_12 O3 C3 N5 O10 180.000 5.0 2 +FCI sp2_sp3_19 N1 C4 C13 C21 0.000 20.0 6 +FCI sp2_sp2_13 C13 C4 N1 C10 180.000 5.0 2 +FCI sp2_sp2_16 O4 C4 N1 HN1 180.000 5.0 2 +FCI sp2_sp3_26 N2 C5 C14 N7 120.000 20.0 6 +FCI sp2_sp2_17 C14 C5 N2 C11 180.000 5.0 2 +FCI sp2_sp2_20 O5 C5 N2 HN2 180.000 5.0 2 +FCI sp2_sp3_31 N6 C6 C35 H351 0.000 20.0 6 +FCI sp2_sp2_21 C35 C6 N6 C32 180.000 5.0 2 +FCI sp2_sp2_24 O6 C6 N6 O11 180.000 5.0 2 +FCI sp2_sp3_37 N3 C7 C16 C24 0.000 20.0 6 +FCI sp2_sp2_25 C16 C7 N3 C13 180.000 5.0 2 +FCI sp2_sp2_28 O7 C7 N3 HN3 180.000 5.0 2 +FCI sp2_sp3_44 N4 C8 C17 N9 120.000 20.0 6 +FCI sp2_sp2_29 C17 C8 N4 C16 180.000 5.0 2 +FCI sp2_sp2_32 O17 C8 N4 HN4 180.000 5.0 2 +FCI sp2_sp3_49 N8 C9 C37 H371 0.000 20.0 6 +FCI sp2_sp2_33 C37 C9 N8 C34 180.000 5.0 2 +FCI sp2_sp2_36 O8 C9 N8 O14 180.000 5.0 2 +FCI sp3_sp3_1 C1 C10 C18 C25 180.000 10.0 3 +FCI sp2_sp3_55 C4 N1 C10 C1 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -600,97 +699,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FCI chir_01 C10 C1 C18 N1 positiv . . . . . -FCI chir_02 C11 C2 C38 N2 negativ . . . . . -FCI chir_03 C13 C4 C21 N3 positiv . . . . . -FCI chir_04 C16 C7 C24 N4 positiv . . . . . -FCI chir_05 FE O11 O3 O14 cross5 O8 O6 . O10 . +FCI chir_1 C10 N1 C1 C18 positive +FCI chir_2 C11 N2 C2 C38 negative +FCI chir_3 C13 N3 C4 C21 positive +FCI chir_4 C16 N4 C7 C24 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FCI plan-1 C1 0.020 -FCI plan-1 C10 0.020 -FCI plan-1 N7 0.020 -FCI plan-1 O1 0.020 -FCI plan-1 HN7 0.020 -FCI plan-2 C2 0.020 -FCI plan-2 C11 0.020 -FCI plan-2 N9 0.020 -FCI plan-2 O2 0.020 -FCI plan-2 HN9 0.020 -FCI plan-3 C3 0.020 -FCI plan-3 C36 0.020 -FCI plan-3 N5 0.020 -FCI plan-3 O3 0.020 -FCI plan-4 C4 0.020 -FCI plan-4 C13 0.020 -FCI plan-4 N1 0.020 -FCI plan-4 O4 0.020 -FCI plan-4 HN1 0.020 -FCI plan-5 C5 0.020 -FCI plan-5 C14 0.020 -FCI plan-5 N2 0.020 -FCI plan-5 O5 0.020 -FCI plan-5 HN2 0.020 -FCI plan-6 C6 0.020 -FCI plan-6 C35 0.020 -FCI plan-6 N6 0.020 -FCI plan-6 O6 0.020 -FCI plan-7 C7 0.020 -FCI plan-7 C16 0.020 -FCI plan-7 N3 0.020 -FCI plan-7 O7 0.020 -FCI plan-7 HN3 0.020 -FCI plan-8 C8 0.020 -FCI plan-8 C17 0.020 -FCI plan-8 N4 0.020 -FCI plan-8 O17 0.020 -FCI plan-8 HN4 0.020 -FCI plan-9 C9 0.020 -FCI plan-9 C37 0.020 -FCI plan-9 N8 0.020 -FCI plan-9 O8 0.020 -FCI plan-10 N1 0.020 -FCI plan-10 C4 0.020 +FCI plan-1 C1 0.020 +FCI plan-1 C10 0.020 +FCI plan-1 N7 0.020 +FCI plan-1 O1 0.020 +FCI plan-2 C11 0.020 +FCI plan-2 C2 0.020 +FCI plan-2 N9 0.020 +FCI plan-2 O2 0.020 +FCI plan-3 C3 0.020 +FCI plan-3 C36 0.020 +FCI plan-3 N5 0.020 +FCI plan-3 O3 0.020 +FCI plan-4 C13 0.020 +FCI plan-4 C4 0.020 +FCI plan-4 N1 0.020 +FCI plan-4 O4 0.020 +FCI plan-5 C14 0.020 +FCI plan-5 C5 0.020 +FCI plan-5 N2 0.020 +FCI plan-5 O5 0.020 +FCI plan-6 C35 0.020 +FCI plan-6 C6 0.020 +FCI plan-6 N6 0.020 +FCI plan-6 O6 0.020 +FCI plan-7 C16 0.020 +FCI plan-7 C7 0.020 +FCI plan-7 N3 0.020 +FCI plan-7 O7 0.020 +FCI plan-8 C17 0.020 +FCI plan-8 C8 0.020 +FCI plan-8 N4 0.020 +FCI plan-8 O17 0.020 +FCI plan-9 C37 0.020 +FCI plan-9 C9 0.020 +FCI plan-9 N8 0.020 +FCI plan-9 O8 0.020 FCI plan-10 C10 0.020 +FCI plan-10 C4 0.020 FCI plan-10 HN1 0.020 -FCI plan-11 N2 0.020 -FCI plan-11 C5 0.020 +FCI plan-10 N1 0.020 FCI plan-11 C11 0.020 +FCI plan-11 C5 0.020 FCI plan-11 HN2 0.020 -FCI plan-12 N3 0.020 -FCI plan-12 C7 0.020 +FCI plan-11 N2 0.020 FCI plan-12 C13 0.020 +FCI plan-12 C7 0.020 FCI plan-12 HN3 0.020 -FCI plan-13 N4 0.020 -FCI plan-13 C8 0.020 +FCI plan-12 N3 0.020 FCI plan-13 C16 0.020 +FCI plan-13 C8 0.020 FCI plan-13 HN4 0.020 -FCI plan-14 N5 0.020 -FCI plan-14 C3 0.020 +FCI plan-13 N4 0.020 +FCI plan-14 C3 0.020 FCI plan-14 C30 0.020 +FCI plan-14 N5 0.020 FCI plan-14 O10 0.020 -FCI plan-15 N6 0.020 -FCI plan-15 C6 0.020 FCI plan-15 C32 0.020 +FCI plan-15 C6 0.020 +FCI plan-15 N6 0.020 FCI plan-15 O11 0.020 -FCI plan-16 N7 0.020 -FCI plan-16 C1 0.020 +FCI plan-16 C1 0.020 FCI plan-16 C14 0.020 FCI plan-16 HN7 0.020 -FCI plan-17 N8 0.020 -FCI plan-17 C9 0.020 +FCI plan-16 N7 0.020 FCI plan-17 C34 0.020 +FCI plan-17 C9 0.020 +FCI plan-17 N8 0.020 FCI plan-17 O14 0.020 -FCI plan-18 N9 0.020 -FCI plan-18 C2 0.020 FCI plan-18 C17 0.020 +FCI plan-18 C2 0.020 FCI plan-18 HN9 0.020 +FCI plan-18 N9 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FCI acedrg 289 "dictionary generator" +FCI acedrg_database 12 "data source" +FCI rdkit 2019.09.1 "Chemoinformatics tool" +FCI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FCI servalcat 0.4.62 'optimization tool' diff --git a/f/FCO.cif b/f/FCO.cif index 613308b462..10fa66d6f0 100644 --- a/f/FCO.cif +++ b/f/FCO.cif @@ -7,25 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FCO FCO 'CARBONMONOXIDE-(DICYANO) IRON ' NON-POLYMER 7 7 . +FCO FCO "CARBONMONOXIDE-(DICYANO) IRON" NON-POLYMER 6 6 . data_comp_FCO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FCO O3 O O 0.000 0.000 0.000 0.000 -FCO C3 C CSP 0.000 -1.190 0.000 0.210 -FCO FE FE FE 0.000 -2.847 0.000 0.504 -FCO C1 C CSP 0.000 -4.757 0.000 0.843 -FCO N1 N NS 0.000 -5.875 0.000 1.041 -FCO C2 C CSP 0.000 -3.186 0.000 -1.405 -FCO N2 N NS 0.000 -3.384 0.000 -2.524 +FCO FE FE FE FE 4.00 38.018 8.905 46.745 +FCO C1 C1 C C -1 37.394 8.001 48.132 +FCO N1 N1 N NSP 0 36.955 7.365 49.115 +FCO C2 C2 C C -1 39.502 7.941 46.783 +FCO N2 N2 N NSP 0 40.557 7.270 46.818 +FCO C3 C3 C C -2 37.279 7.730 45.646 +FCO O3 O3 O O 0 36.762 6.926 44.889 loop_ _chem_comp_tree.comp_id @@ -34,28 +36,40 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FCO O3 n/a C3 START -FCO C3 O3 FE . -FCO FE C3 C2 . -FCO C1 FE N1 . -FCO N1 C1 . . -FCO C2 FE N2 . -FCO N2 C2 . END +FCO C3 O3 FE . +FCO FE C3 C2 . +FCO C1 FE N1 . +FCO N1 C1 . . +FCO C2 FE N2 . +FCO N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FCO C1 C(N) +FCO N1 N(C) +FCO C2 C(N) +FCO N2 N(C) +FCO C3 C(O) +FCO O3 O(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FCO C1 FE single 1.825 0.020 1.825 0.020 -FCO C2 FE single 1.825 0.020 1.825 0.020 -FCO FE C3 double 1.825 0.020 1.825 0.020 -FCO N1 C1 triple 1.158 0.020 1.158 0.020 -FCO N2 C2 triple 1.158 0.020 1.158 0.020 -FCO C3 O3 double 1.130 0.020 1.130 0.020 +FCO FE C1 SING n 1.77 0.03 1.77 0.03 +FCO FE C2 SING n 1.77 0.03 1.77 0.03 +FCO FE C3 DOUB n 1.77 0.03 1.77 0.03 +FCO C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +FCO C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +FCO C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,33 +78,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FCO O3 C3 FE 180.000 3.000 -FCO C3 FE C1 180.000 3.000 -FCO C3 FE C2 90.000 3.000 -FCO C1 FE C2 90.000 3.000 -FCO FE C1 N1 180.000 3.000 -FCO FE C2 N2 180.000 3.000 +FCO FE C1 N1 180.00 5.0 +FCO FE C2 N2 180.00 5.0 +FCO FE C3 O3 180.00 5.0 +FCO C1 FE C2 90.0 5.0 +FCO C1 FE C3 90.0 5.0 +FCO C2 FE C3 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FCO var_1 O3 C3 FE C1 180.000 20.000 1 -FCO var_2 N1 C1 FE C3 180.000 20.000 1 -FCO var_3 N2 C2 FE C3 180.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FCO acedrg 286 "dictionary generator" +FCO acedrg_database 12 "data source" +FCO rdkit 2019.09.1 "Chemoinformatics tool" +FCO servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FCO chir_01 FE C3 C1 C2 cross1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FCO servalcat 0.4.62 'optimization tool' diff --git a/f/FDD.cif b/f/FDD.cif index 7bc7563214..2e3981f883 100644 --- a/f/FDD.cif +++ b/f/FDD.cif @@ -7,89 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FDD FDD 'FE(III) 2,4-DIMETHYL DEUTEROPORPHYRI' NON-POLYMER 71 41 . +FDD FDD "FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX" NON-POLYMER 70 40 . data_comp_FDD + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FDD O2A O OC -0.500 0.000 0.000 0.000 -FDD CGA C C 0.000 -0.796 -0.414 -0.872 -FDD O1A O OC -0.500 -1.166 0.339 -1.800 -FDD CBA C CH2 0.000 -1.334 -1.799 -0.710 -FDD HBA1 H H 0.000 -1.439 -1.986 0.361 -FDD HBA2 H H 0.000 -0.597 -2.488 -1.127 -FDD CAA C CH2 0.000 -2.691 -2.015 -1.405 -FDD HAA1 H H 0.000 -2.600 -1.757 -2.463 -FDD HAA2 H H 0.000 -3.442 -1.373 -0.940 -FDD C2A C CR5 0.000 -3.104 -3.442 -1.273 -FDD C1A C CR5 0.000 -3.099 -4.432 -2.227 -FDD CHA C C1 0.000 -2.809 -4.360 -3.516 -FDD HHA H H 0.000 -2.069 -3.657 -3.861 -FDD C3A C CR5 0.000 -3.600 -4.059 -0.063 -FDD CMA C CH3 0.000 -3.741 -3.388 1.265 -FDD HMA3 H H 0.000 -3.038 -3.798 1.941 -FDD HMA2 H H 0.000 -3.564 -2.351 1.154 -FDD HMA1 H H 0.000 -4.721 -3.544 1.634 -FDD C4A C CR5 0.000 -3.843 -5.384 -0.383 -FDD NA N NT 0.000 -3.638 -5.672 -1.750 -FDD CHB C C1 0.000 -4.381 -6.340 0.511 -FDD HHB H H 0.000 -4.836 -5.980 1.419 -FDD C1B C CR5 0.000 -4.362 -7.747 0.287 -FDD C2B C CR5 0.000 -4.718 -8.635 1.306 -FDD CMB C CH3 0.000 -5.155 -8.346 2.715 -FDD HMB3 H H 0.000 -4.515 -8.850 3.392 -FDD HMB2 H H 0.000 -5.106 -7.303 2.892 -FDD HMB1 H H 0.000 -6.149 -8.682 2.851 -FDD C3B C CR5 0.000 -4.526 -9.918 0.700 -FDD CME C CH3 0.000 -4.708 -11.241 1.367 -FDD HME3 H H 0.000 -5.728 -11.520 1.321 -FDD HME2 H H 0.000 -4.119 -11.967 0.872 -FDD HME1 H H 0.000 -4.406 -11.168 2.379 -FDD NB N NR5 1.000 -4.046 -8.328 -0.882 -FDD FE FE FE 3.000 -3.560 -7.446 -2.590 -FDD ND N NR5 1.000 -3.111 -6.538 -4.346 -FDD C4D C CR5 0.000 -3.965 -5.843 -5.148 -FDD C3D C CR5 0.000 -3.285 -5.328 -6.307 -FDD CAD C CH2 0.000 -3.907 -4.559 -7.422 -FDD HAD1 H H 0.000 -3.136 -4.067 -8.018 -FDD HAD2 H H 0.000 -4.595 -3.809 -7.027 -FDD CBD C CH2 0.000 -4.678 -5.551 -8.299 -FDD HBD1 H H 0.000 -5.424 -6.027 -7.659 -FDD HBD2 H H 0.000 -3.959 -6.300 -8.638 -FDD CGD C C 0.000 -5.362 -4.928 -9.496 -FDD O1D O OC -0.500 -4.899 -5.185 -10.630 -FDD O2D O OC -0.500 -6.370 -4.199 -9.360 -FDD C4B C CR5 0.000 -4.108 -9.628 -0.596 -FDD CHC C C1 0.000 -3.837 -10.670 -1.550 -FDD HHC H H 0.000 -3.799 -11.686 -1.197 -FDD C1C C CR5 0.000 -3.613 -10.426 -2.959 -FDD C2C C CR5 0.000 -3.523 -11.450 -3.865 -FDD CMC C CH3 0.000 -3.601 -12.917 -3.531 -FDD HMC3 H H 0.000 -4.597 -13.254 -3.653 -FDD HMC2 H H 0.000 -2.963 -13.460 -4.179 -FDD HMC1 H H 0.000 -3.297 -13.067 -2.528 -FDD C3C C CR5 0.000 -3.394 -10.796 -5.147 -FDD CMF C CH3 0.000 -3.305 -11.500 -6.452 -FDD HMF3 H H 0.000 -4.023 -11.096 -7.116 -FDD HMF2 H H 0.000 -2.335 -11.370 -6.853 -FDD HMF1 H H 0.000 -3.495 -12.530 -6.306 -FDD NC N NR5 0.000 -3.517 -9.214 -3.523 -FDD C4C C CR5 0.000 -3.388 -9.444 -4.848 -FDD CHD C C1 0.000 -3.225 -8.418 -5.662 -FDD HHD H H 0.000 -3.271 -8.735 -6.690 -FDD C1D C CR5 0.000 -3.019 -7.099 -5.581 -FDD C2D C CR5 0.000 -2.650 -6.207 -6.597 -FDD CMD C CH3 0.000 -2.461 -6.470 -8.065 -FDD HMD3 H H 0.000 -3.191 -5.936 -8.616 -FDD HMD2 H H 0.000 -1.495 -6.154 -8.359 -FDD HMD1 H H 0.000 -2.566 -7.507 -8.253 +FDD FE FE FE FE 2.00 10.890 20.026 36.312 +FDD O2D O2D O O 0 14.045 25.759 31.578 +FDD CGD CGD C C 0 14.979 25.040 31.992 +FDD O1D O1D O OC -1 16.189 25.306 31.835 +FDD CBD CBD C CH2 0 14.618 23.757 32.737 +FDD CAD CAD C CH2 0 14.248 23.964 34.203 +FDD C3D C3D C CR5 0 13.829 22.709 34.927 +FDD C2D C2D C CR5 0 14.633 21.871 35.647 +FDD CMD CMD C CH3 0 16.117 22.044 35.852 +FDD C4D C4D C CR5 0 12.554 22.184 34.963 +FDD CHA CHA C C1 0 11.395 22.720 34.392 +FDD ND ND N NRD5 0 12.555 21.063 35.727 +FDD C1D C1D C CR5 0 13.836 20.862 36.138 +FDD CHD CHD C C1 0 14.200 19.753 36.918 +FDD C4C C4C C CR5 0 13.449 18.608 37.227 +FDD C3C C3C C CR5 0 13.893 17.394 37.691 +FDD CMF CMF C CH3 0 15.308 16.983 38.008 +FDD C2C C2C C CR5 0 12.787 16.575 37.818 +FDD CMC CMC C CH3 0 12.823 15.149 38.305 +FDD NA NA N NRD5 -1 9.688 21.541 35.639 +FDD C1A C1A C CR5 0 10.068 22.536 34.799 +FDD NC NC N NRD5 -1 12.100 18.549 37.054 +FDD C1C C1C C CR5 0 11.695 17.299 37.409 +FDD CHC CHC C C1 0 10.349 16.906 37.386 +FDD C4B C4B C CR5 0 9.201 17.708 37.344 +FDD C3B C3B C CR5 0 7.929 17.396 37.754 +FDD CME CME C CH3 0 7.430 16.083 38.301 +FDD C2B C2B C CR5 0 7.144 18.514 37.545 +FDD CMB CMB C CH3 0 5.668 18.597 37.837 +FDD NB NB N NRD5 0 9.226 19.003 36.925 +FDD C1B C1B C CR5 0 7.962 19.497 37.046 +FDD CHB CHB C C1 0 7.624 20.801 36.656 +FDD C4A C4A C CR5 0 8.355 21.692 35.857 +FDD C3A C3A C CR5 0 7.897 22.774 35.144 +FDD CMA CMA C CH3 0 6.480 23.286 35.084 +FDD C2A C2A C CR5 0 8.969 23.312 34.489 +FDD CAA CAA C CH2 0 8.961 24.527 33.596 +FDD CBA CBA C CH2 0 9.272 25.830 34.327 +FDD CGA CGA C C 0 9.143 27.086 33.470 +FDD O1A O1A O OC -1 10.170 27.517 32.905 +FDD O2A O2A O O 0 8.018 27.620 33.378 +FDD HBD1 HBD1 H H 0 15.382 23.138 32.686 +FDD HBD2 HBD2 H H 0 13.859 23.330 32.276 +FDD HAD1 HAD1 H H 0 13.519 24.620 34.248 +FDD HAD2 HAD2 H H 0 15.011 24.376 34.664 +FDD HMD1 HMD1 H H 0 16.418 21.501 36.597 +FDD HMD2 HMD2 H H 0 16.318 22.973 36.048 +FDD HMD3 HMD3 H H 0 16.589 21.775 35.048 +FDD HHA HHA H H 0 11.537 23.374 33.724 +FDD HHD HHD H H 0 15.099 19.739 37.211 +FDD HMF1 HMF1 H H 0 15.339 16.546 38.874 +FDD HMF2 HMF2 H H 0 15.886 17.761 38.032 +FDD HMF3 HMF3 H H 0 15.627 16.369 37.327 +FDD HMC1 HMC1 H H 0 11.926 14.838 38.502 +FDD HMC2 HMC2 H H 0 13.354 15.090 39.116 +FDD HMC3 HMC3 H H 0 13.216 14.582 37.622 +FDD HHC HHC H H 0 10.192 15.983 37.520 +FDD HME1 HME1 H H 0 6.886 16.238 39.090 +FDD HME2 HME2 H H 0 8.177 15.515 38.546 +FDD HME3 HME3 H H 0 6.895 15.633 37.627 +FDD HMB1 HMB1 H H 0 5.370 19.519 37.808 +FDD HMB2 HMB2 H H 0 5.485 18.242 38.722 +FDD HMB3 HMB3 H H 0 5.177 18.082 37.177 +FDD HHB HHB H H 0 6.749 21.080 36.880 +FDD HMA1 HMA1 H H 0 6.478 24.256 35.041 +FDD HMA2 HMA2 H H 0 5.991 23.011 35.876 +FDD HMA3 HMA3 H H 0 6.039 22.929 34.296 +FDD HAA1 HAA1 H H 0 8.087 24.613 33.157 +FDD HAA2 HAA2 H H 0 9.619 24.407 32.877 +FDD HBA1 HBA1 H H 0 10.191 25.784 34.679 +FDD HBA2 HBA2 H H 0 8.664 25.913 35.098 loop_ _chem_comp_tree.comp_id @@ -97,173 +99,249 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FDD O2A n/a CGA START -FDD CGA O2A CBA . -FDD O1A CGA . . -FDD CBA CGA CAA . -FDD HBA1 CBA . . -FDD HBA2 CBA . . -FDD CAA CBA C2A . -FDD HAA1 CAA . . -FDD HAA2 CAA . . -FDD C2A CAA C3A . -FDD C1A C2A CHA . -FDD CHA C1A HHA . -FDD HHA CHA . . -FDD C3A C2A C4A . -FDD CMA C3A HMA1 . -FDD HMA3 CMA . . -FDD HMA2 CMA . . -FDD HMA1 CMA . . -FDD C4A C3A CHB . -FDD NA C4A . . -FDD CHB C4A C1B . -FDD HHB CHB . . -FDD C1B CHB NB . -FDD C2B C1B C3B . -FDD CMB C2B HMB1 . -FDD HMB3 CMB . . -FDD HMB2 CMB . . -FDD HMB1 CMB . . -FDD C3B C2B CME . -FDD CME C3B HME1 . -FDD HME3 CME . . -FDD HME2 CME . . -FDD HME1 CME . . -FDD NB C1B C4B . -FDD FE NB ND . -FDD ND FE C4D . -FDD C4D ND C3D . -FDD C3D C4D CAD . -FDD CAD C3D CBD . -FDD HAD1 CAD . . -FDD HAD2 CAD . . -FDD CBD CAD CGD . -FDD HBD1 CBD . . -FDD HBD2 CBD . . -FDD CGD CBD O2D . -FDD O1D CGD . . -FDD O2D CGD . . -FDD C4B NB CHC . -FDD CHC C4B C1C . -FDD HHC CHC . . -FDD C1C CHC NC . -FDD C2C C1C C3C . -FDD CMC C2C HMC1 . -FDD HMC3 CMC . . -FDD HMC2 CMC . . -FDD HMC1 CMC . . -FDD C3C C2C CMF . -FDD CMF C3C HMF1 . -FDD HMF3 CMF . . -FDD HMF2 CMF . . -FDD HMF1 CMF . . -FDD NC C1C C4C . -FDD C4C NC CHD . -FDD CHD C4C C1D . -FDD HHD CHD . . -FDD C1D CHD C2D . -FDD C2D C1D CMD . -FDD CMD C2D HMD1 . -FDD HMD3 CMD . . -FDD HMD2 CMD . . -FDD HMD1 CMD . END -FDD C3D C2D . ADD -FDD C4D CHA . ADD -FDD ND C1D . ADD -FDD C4C C3C . ADD -FDD FE NA . ADD -FDD FE NC . ADD -FDD NA C1A . ADD -FDD C4B C3B . ADD +FDD O2A n/a CGA START +FDD CGA O2A CBA . +FDD O1A CGA . . +FDD CBA CGA CAA . +FDD HBA1 CBA . . +FDD HBA2 CBA . . +FDD CAA CBA C2A . +FDD HAA1 CAA . . +FDD HAA2 CAA . . +FDD C2A CAA C3A . +FDD C1A C2A CHA . +FDD CHA C1A HHA . +FDD HHA CHA . . +FDD C3A C2A C4A . +FDD CMA C3A HMA1 . +FDD HMA3 CMA . . +FDD HMA2 CMA . . +FDD HMA1 CMA . . +FDD C4A C3A CHB . +FDD NA C4A . . +FDD CHB C4A C1B . +FDD HHB CHB . . +FDD C1B CHB NB . +FDD C2B C1B C3B . +FDD CMB C2B HMB1 . +FDD HMB3 CMB . . +FDD HMB2 CMB . . +FDD HMB1 CMB . . +FDD C3B C2B CME . +FDD CME C3B HME1 . +FDD HME3 CME . . +FDD HME2 CME . . +FDD HME1 CME . . +FDD NB C1B C4B . +FDD FE NB ND . +FDD ND FE C4D . +FDD C4D ND C3D . +FDD C3D C4D CAD . +FDD CAD C3D CBD . +FDD HAD1 CAD . . +FDD HAD2 CAD . . +FDD CBD CAD CGD . +FDD HBD1 CBD . . +FDD HBD2 CBD . . +FDD CGD CBD O2D . +FDD O1D CGD . . +FDD O2D CGD . . +FDD C4B NB CHC . +FDD CHC C4B C1C . +FDD HHC CHC . . +FDD C1C CHC NC . +FDD C2C C1C C3C . +FDD CMC C2C HMC1 . +FDD HMC3 CMC . . +FDD HMC2 CMC . . +FDD HMC1 CMC . . +FDD C3C C2C CMF . +FDD CMF C3C HMF1 . +FDD HMF3 CMF . . +FDD HMF2 CMF . . +FDD HMF1 CMF . . +FDD NC C1C C4C . +FDD C4C NC CHD . +FDD CHD C4C C1D . +FDD HHD CHD . . +FDD C1D CHD C2D . +FDD C2D C1D CMD . +FDD CMD C2D HMD1 . +FDD HMD3 CMD . . +FDD HMD2 CMD . . +FDD HMD1 CMD . END +FDD C3D C2D . ADD +FDD C4D CHA . ADD +FDD ND C1D . ADD +FDD C4C C3C . ADD +FDD FE NA . ADD +FDD FE NC . ADD +FDD NA C1A . ADD +FDD C4B C3B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FDD O2D O(CCO) +FDD CGD C(CCHH)(O)2 +FDD O1D O(CCO) +FDD CBD C(CC[5a]HH)(COO)(H)2 +FDD CAD C(C[5a]C[5a]2)(CCHH)(H)2 +FDD C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FDD C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMD C(C[5a]C[5a]2)(H)3 +FDD C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD CHA C(C[5a]C[5a]N[5a])2(H) +FDD ND N[5a](C[5a]C[5a]C)2{2|C<4>} +FDD C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD CHD C(C[5a]C[5a]N[5a])2(H) +FDD C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMF C(C[5a]C[5a]2)(H)3 +FDD C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMC C(C[5a]C[5a]2)(H)3 +FDD NA N[5a](C[5a]C[5a]C)2{2|C<4>} +FDD C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD NC N[5a](C[5a]C[5a]C)2{2|C<4>} +FDD C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD CHC C(C[5a]C[5a]N[5a])2(H) +FDD C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CME C(C[5a]C[5a]2)(H)3 +FDD C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMB C(C[5a]C[5a]2)(H)3 +FDD NB N[5a](C[5a]C[5a]C)2{2|C<4>} +FDD C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD CHB C(C[5a]C[5a]N[5a])2(H) +FDD C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDD C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDD CMA C(C[5a]C[5a]2)(H)3 +FDD C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FDD CAA C(C[5a]C[5a]2)(CCHH)(H)2 +FDD CBA C(CC[5a]HH)(COO)(H)2 +FDD CGA C(CCHH)(O)2 +FDD O1A O(CCO) +FDD O2A O(CCO) +FDD HBD1 H(CCCH) +FDD HBD2 H(CCCH) +FDD HAD1 H(CC[5a]CH) +FDD HAD2 H(CC[5a]CH) +FDD HMD1 H(CC[5a]HH) +FDD HMD2 H(CC[5a]HH) +FDD HMD3 H(CC[5a]HH) +FDD HHA H(CC[5a]2) +FDD HHD H(CC[5a]2) +FDD HMF1 H(CC[5a]HH) +FDD HMF2 H(CC[5a]HH) +FDD HMF3 H(CC[5a]HH) +FDD HMC1 H(CC[5a]HH) +FDD HMC2 H(CC[5a]HH) +FDD HMC3 H(CC[5a]HH) +FDD HHC H(CC[5a]2) +FDD HME1 H(CC[5a]HH) +FDD HME2 H(CC[5a]HH) +FDD HME3 H(CC[5a]HH) +FDD HMB1 H(CC[5a]HH) +FDD HMB2 H(CC[5a]HH) +FDD HMB3 H(CC[5a]HH) +FDD HHB H(CC[5a]2) +FDD HMA1 H(CC[5a]HH) +FDD HMA2 H(CC[5a]HH) +FDD HMA3 H(CC[5a]HH) +FDD HAA1 H(CC[5a]CH) +FDD HAA2 H(CC[5a]CH) +FDD HBA1 H(CCCH) +FDD HBA2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FDD O2D CGD deloc 1.250 0.020 1.250 0.020 -FDD O1D CGD deloc 1.250 0.020 1.250 0.020 -FDD CGD CBD single 1.510 0.020 1.510 0.020 -FDD CBD CAD single 1.524 0.020 1.524 0.020 -FDD HBD1 CBD single 1.089 0.010 0.989 0.005 -FDD HBD2 CBD single 1.089 0.010 0.989 0.005 -FDD CAD C3D single 1.510 0.020 1.510 0.020 -FDD HAD1 CAD single 1.089 0.010 0.989 0.005 -FDD HAD2 CAD single 1.089 0.010 0.989 0.005 -FDD C3D C2D double 1.490 0.020 1.490 0.020 -FDD C3D C4D single 1.490 0.020 1.490 0.020 -FDD CMD C2D single 1.506 0.020 1.506 0.020 -FDD C2D C1D single 1.490 0.020 1.490 0.020 -FDD HMD1 CMD single 1.089 0.010 0.989 0.005 -FDD HMD2 CMD single 1.089 0.010 0.989 0.005 -FDD HMD3 CMD single 1.089 0.010 0.989 0.005 -FDD C4D CHA single 1.483 0.020 1.483 0.020 -FDD C4D ND double 1.337 0.020 1.337 0.020 -FDD CHA C1A double 1.483 0.020 1.483 0.020 -FDD HHA CHA single 1.082 0.013 0.975 0.010 -FDD ND C1D single 1.337 0.020 1.337 0.020 -FDD ND FE single 2.090 0.020 2.090 0.020 -FDD C1D CHD double 1.483 0.020 1.483 0.020 -FDD CHD C4C single 1.483 0.020 1.483 0.020 -FDD HHD CHD single 1.082 0.013 0.975 0.010 -FDD C4C C3C double 1.490 0.020 1.490 0.020 -FDD C4C NC single 1.337 0.020 1.337 0.020 -FDD CMF C3C single 1.506 0.020 1.506 0.020 -FDD C3C C2C single 1.490 0.020 1.490 0.020 -FDD HMF1 CMF single 1.089 0.010 0.989 0.005 -FDD HMF2 CMF single 1.089 0.010 0.989 0.005 -FDD HMF3 CMF single 1.089 0.010 0.989 0.005 -FDD CMC C2C single 1.506 0.020 1.506 0.020 -FDD C2C C1C double 1.490 0.020 1.490 0.020 -FDD HMC1 CMC single 1.089 0.010 0.989 0.005 -FDD HMC2 CMC single 1.089 0.010 0.989 0.005 -FDD HMC3 CMC single 1.089 0.010 0.989 0.005 -FDD FE NA single 1.945 0.020 1.945 0.020 -FDD FE NC single 2.090 0.020 2.090 0.020 -FDD FE NB single 2.090 0.020 2.090 0.020 -FDD NA C1A single 1.455 0.020 1.455 0.020 -FDD NA C4A single 1.455 0.020 1.455 0.020 -FDD C1A C2A single 1.490 0.020 1.490 0.020 -FDD NC C1C single 1.337 0.020 1.337 0.020 -FDD C1C CHC single 1.483 0.020 1.483 0.020 -FDD CHC C4B double 1.483 0.020 1.483 0.020 -FDD HHC CHC single 1.082 0.013 0.975 0.010 -FDD C4B C3B single 1.490 0.020 1.490 0.020 -FDD C4B NB single 1.337 0.020 1.337 0.020 -FDD CME C3B single 1.506 0.020 1.506 0.020 -FDD C3B C2B double 1.490 0.020 1.490 0.020 -FDD HME1 CME single 1.089 0.010 0.989 0.005 -FDD HME2 CME single 1.089 0.010 0.989 0.005 -FDD HME3 CME single 1.089 0.010 0.989 0.005 -FDD CMB C2B single 1.506 0.020 1.506 0.020 -FDD C2B C1B single 1.490 0.020 1.490 0.020 -FDD HMB1 CMB single 1.089 0.010 0.989 0.005 -FDD HMB2 CMB single 1.089 0.010 0.989 0.005 -FDD HMB3 CMB single 1.089 0.010 0.989 0.005 -FDD NB C1B double 1.337 0.020 1.337 0.020 -FDD C1B CHB single 1.483 0.020 1.483 0.020 -FDD CHB C4A double 1.483 0.020 1.483 0.020 -FDD HHB CHB single 1.082 0.013 0.975 0.010 -FDD C4A C3A single 1.490 0.020 1.490 0.020 -FDD CMA C3A single 1.506 0.020 1.506 0.020 -FDD C3A C2A double 1.490 0.020 1.490 0.020 -FDD HMA1 CMA single 1.089 0.010 0.989 0.005 -FDD HMA2 CMA single 1.089 0.010 0.989 0.005 -FDD HMA3 CMA single 1.089 0.010 0.989 0.005 -FDD C2A CAA single 1.510 0.020 1.510 0.020 -FDD CAA CBA single 1.524 0.020 1.524 0.020 -FDD HAA1 CAA single 1.089 0.010 0.989 0.005 -FDD HAA2 CAA single 1.089 0.010 0.989 0.005 -FDD CBA CGA single 1.510 0.020 1.510 0.020 -FDD HBA1 CBA single 1.089 0.010 0.989 0.005 -FDD HBA2 CBA single 1.089 0.010 0.989 0.005 -FDD O1A CGA deloc 1.250 0.020 1.250 0.020 -FDD CGA O2A deloc 1.250 0.020 1.250 0.020 +FDD ND FE SING n 1.97 0.05 1.97 0.05 +FDD FE NA SING n 1.97 0.05 1.97 0.05 +FDD FE NC SING n 1.97 0.05 1.97 0.05 +FDD FE NB SING n 1.97 0.05 1.97 0.05 +FDD O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +FDD CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +FDD CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +FDD CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +FDD CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +FDD C3D C2D DOUBLE y 1.361 0.0149 1.361 0.0149 +FDD C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +FDD C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C2D C1D SINGLE y 1.361 0.0165 1.361 0.0165 +FDD C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +FDD C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +FDD CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +FDD ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +FDD C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +FDD CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +FDD C4C C3C SINGLE y 1.361 0.0165 1.361 0.0165 +FDD C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +FDD C3C CMF SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C3C C2C DOUBLE y 1.380 0.0200 1.380 0.0200 +FDD C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C2C C1C SINGLE y 1.361 0.0165 1.361 0.0165 +FDD NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +FDD NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +FDD C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +FDD NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +FDD C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +FDD CHC C4B SINGLE n 1.393 0.0200 1.393 0.0200 +FDD C4B C3B SINGLE y 1.361 0.0165 1.361 0.0165 +FDD C4B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +FDD C3B CME SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C3B C2B DOUBLE y 1.380 0.0200 1.380 0.0200 +FDD C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +FDD NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +FDD C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +FDD CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +FDD C4A C3A DOUBLE y 1.361 0.0165 1.361 0.0165 +FDD C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +FDD C3A C2A SINGLE y 1.361 0.0149 1.361 0.0149 +FDD C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +FDD CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +FDD CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +FDD CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +FDD CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +FDD CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +FDD CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +FDD CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +FDD CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +FDD CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +FDD CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +FDD CMF HMF1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMF HMF2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMF HMF3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +FDD CME HME1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CME HME2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CME HME3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +FDD CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDD CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +FDD CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +FDD CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +FDD CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -272,150 +350,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FDD O2A CGA O1A 123.000 3.000 -FDD O2A CGA CBA 118.500 3.000 -FDD O1A CGA CBA 118.500 3.000 -FDD CGA CBA HBA1 109.470 3.000 -FDD CGA CBA HBA2 109.470 3.000 -FDD CGA CBA CAA 109.470 3.000 -FDD HBA1 CBA HBA2 107.900 3.000 -FDD HBA1 CBA CAA 109.470 3.000 -FDD HBA2 CBA CAA 109.470 3.000 -FDD CBA CAA HAA1 109.470 3.000 -FDD CBA CAA HAA2 109.470 3.000 -FDD CBA CAA C2A 109.470 3.000 -FDD HAA1 CAA HAA2 107.900 3.000 -FDD HAA1 CAA C2A 109.470 3.000 -FDD HAA2 CAA C2A 109.470 3.000 -FDD CAA C2A C1A 126.000 3.000 -FDD CAA C2A C3A 126.000 3.000 -FDD C1A C2A C3A 108.000 3.000 -FDD C2A C1A CHA 117.000 3.000 -FDD C2A C1A NA 108.000 3.000 -FDD CHA C1A NA 108.000 3.000 -FDD C1A CHA HHA 120.000 3.000 -FDD C1A CHA C4D 120.000 3.000 -FDD HHA CHA C4D 120.000 3.000 -FDD C2A C3A CMA 126.000 3.000 -FDD C2A C3A C4A 108.000 3.000 -FDD CMA C3A C4A 126.000 3.000 -FDD C3A CMA HMA3 109.470 3.000 -FDD C3A CMA HMA2 109.470 3.000 -FDD C3A CMA HMA1 109.470 3.000 -FDD HMA3 CMA HMA2 109.470 3.000 -FDD HMA3 CMA HMA1 109.470 3.000 -FDD HMA2 CMA HMA1 109.470 3.000 -FDD C3A C4A NA 108.000 3.000 -FDD C3A C4A CHB 117.000 3.000 -FDD NA C4A CHB 108.000 3.000 -FDD C4A NA FE 109.500 3.000 -FDD C4A NA C1A 109.500 3.000 -FDD FE NA C1A 109.500 3.000 -FDD C4A CHB HHB 120.000 3.000 -FDD C4A CHB C1B 120.000 3.000 -FDD HHB CHB C1B 120.000 3.000 -FDD CHB C1B C2B 117.000 3.000 -FDD CHB C1B NB 108.000 3.000 -FDD C2B C1B NB 108.000 3.000 -FDD C1B C2B CMB 126.000 3.000 -FDD C1B C2B C3B 108.000 3.000 -FDD CMB C2B C3B 126.000 3.000 -FDD C2B CMB HMB3 109.470 3.000 -FDD C2B CMB HMB2 109.470 3.000 -FDD C2B CMB HMB1 109.470 3.000 -FDD HMB3 CMB HMB2 109.470 3.000 -FDD HMB3 CMB HMB1 109.470 3.000 -FDD HMB2 CMB HMB1 109.470 3.000 -FDD C2B C3B CME 126.000 3.000 -FDD C2B C3B C4B 108.000 3.000 -FDD CME C3B C4B 126.000 3.000 -FDD C3B CME HME3 109.470 3.000 -FDD C3B CME HME2 109.470 3.000 -FDD C3B CME HME1 109.470 3.000 -FDD HME3 CME HME2 109.470 3.000 -FDD HME3 CME HME1 109.470 3.000 -FDD HME2 CME HME1 109.470 3.000 -FDD C1B NB FE 126.000 3.000 -FDD C1B NB C4B 108.000 3.000 -FDD FE NB C4B 126.000 3.000 -FDD NB FE ND 180.000 3.000 -FDD NB FE NA 90.000 3.000 -FDD NB FE NC 90.000 3.000 -FDD NA FE NC 180.000 3.000 -FDD ND FE NA 90.000 3.000 -FDD ND FE NC 90.000 3.000 -FDD FE ND C4D 126.000 3.000 -FDD FE ND C1D 126.000 3.000 -FDD C4D ND C1D 108.000 3.000 -FDD ND C4D C3D 108.000 3.000 -FDD ND C4D CHA 108.000 3.000 -FDD C3D C4D CHA 117.000 3.000 -FDD C4D C3D CAD 126.000 3.000 -FDD C4D C3D C2D 108.000 3.000 -FDD CAD C3D C2D 126.000 3.000 -FDD C3D CAD HAD1 109.470 3.000 -FDD C3D CAD HAD2 109.470 3.000 -FDD C3D CAD CBD 109.470 3.000 -FDD HAD1 CAD HAD2 107.900 3.000 -FDD HAD1 CAD CBD 109.470 3.000 -FDD HAD2 CAD CBD 109.470 3.000 -FDD CAD CBD HBD1 109.470 3.000 -FDD CAD CBD HBD2 109.470 3.000 -FDD CAD CBD CGD 109.470 3.000 -FDD HBD1 CBD HBD2 107.900 3.000 -FDD HBD1 CBD CGD 109.470 3.000 -FDD HBD2 CBD CGD 109.470 3.000 -FDD CBD CGD O1D 118.500 3.000 -FDD CBD CGD O2D 118.500 3.000 -FDD O1D CGD O2D 123.000 3.000 -FDD NB C4B CHC 108.000 3.000 -FDD NB C4B C3B 108.000 3.000 -FDD CHC C4B C3B 117.000 3.000 -FDD C4B CHC HHC 120.000 3.000 -FDD C4B CHC C1C 120.000 3.000 -FDD HHC CHC C1C 120.000 3.000 -FDD CHC C1C C2C 117.000 3.000 -FDD CHC C1C NC 108.000 3.000 -FDD C2C C1C NC 108.000 3.000 -FDD C1C C2C CMC 126.000 3.000 -FDD C1C C2C C3C 108.000 3.000 -FDD CMC C2C C3C 126.000 3.000 -FDD C2C CMC HMC3 109.470 3.000 -FDD C2C CMC HMC2 109.470 3.000 -FDD C2C CMC HMC1 109.470 3.000 -FDD HMC3 CMC HMC2 109.470 3.000 -FDD HMC3 CMC HMC1 109.470 3.000 -FDD HMC2 CMC HMC1 109.470 3.000 -FDD C2C C3C CMF 126.000 3.000 -FDD C2C C3C C4C 108.000 3.000 -FDD CMF C3C C4C 126.000 3.000 -FDD C3C CMF HMF3 109.470 3.000 -FDD C3C CMF HMF2 109.470 3.000 -FDD C3C CMF HMF1 109.470 3.000 -FDD HMF3 CMF HMF2 109.470 3.000 -FDD HMF3 CMF HMF1 109.470 3.000 -FDD HMF2 CMF HMF1 109.470 3.000 -FDD C1C NC C4C 108.000 3.000 -FDD C1C NC FE 126.000 3.000 -FDD C4C NC FE 126.000 3.000 -FDD NC C4C CHD 108.000 3.000 -FDD NC C4C C3C 108.000 3.000 -FDD CHD C4C C3C 117.000 3.000 -FDD C4C CHD HHD 120.000 3.000 -FDD C4C CHD C1D 120.000 3.000 -FDD HHD CHD C1D 120.000 3.000 -FDD CHD C1D C2D 117.000 3.000 -FDD CHD C1D ND 108.000 3.000 -FDD C2D C1D ND 108.000 3.000 -FDD C1D C2D CMD 126.000 3.000 -FDD C1D C2D C3D 108.000 3.000 -FDD CMD C2D C3D 126.000 3.000 -FDD C2D CMD HMD3 109.470 3.000 -FDD C2D CMD HMD2 109.470 3.000 -FDD C2D CMD HMD1 109.470 3.000 -FDD HMD3 CMD HMD2 109.470 3.000 -FDD HMD3 CMD HMD1 109.470 3.000 -FDD HMD2 CMD HMD1 109.470 3.000 +FDD O2D CGD O1D 124.063 1.82 +FDD O2D CGD CBD 117.968 3.00 +FDD O1D CGD CBD 117.968 3.00 +FDD CGD CBD CAD 114.716 3.00 +FDD CGD CBD HBD1 108.586 1.50 +FDD CGD CBD HBD2 108.586 1.50 +FDD CAD CBD HBD1 108.790 1.50 +FDD CAD CBD HBD2 108.790 1.50 +FDD HBD1 CBD HBD2 107.505 1.50 +FDD CBD CAD C3D 113.932 3.00 +FDD CBD CAD HAD1 108.631 1.50 +FDD CBD CAD HAD2 108.631 1.50 +FDD C3D CAD HAD1 109.001 1.50 +FDD C3D CAD HAD2 109.001 1.50 +FDD HAD1 CAD HAD2 107.419 2.31 +FDD CAD C3D C2D 125.990 1.50 +FDD CAD C3D C4D 125.377 3.00 +FDD C2D C3D C4D 108.632 3.00 +FDD C3D C2D CMD 124.744 3.00 +FDD C3D C2D C1D 108.632 3.00 +FDD CMD C2D C1D 126.624 1.50 +FDD C2D CMD HMD1 109.572 1.50 +FDD C2D CMD HMD2 109.572 1.50 +FDD C2D CMD HMD3 109.572 1.50 +FDD HMD1 CMD HMD2 109.322 1.87 +FDD HMD1 CMD HMD3 109.322 1.87 +FDD HMD2 CMD HMD3 109.322 1.87 +FDD C3D C4D CHA 128.506 3.00 +FDD C3D C4D ND 108.743 1.50 +FDD CHA C4D ND 122.751 3.00 +FDD C4D CHA C1A 124.237 3.00 +FDD C4D CHA HHA 117.882 3.00 +FDD C1A CHA HHA 117.882 3.00 +FDD C4D ND C1D 105.249 3.00 +FDD C2D C1D ND 108.743 1.50 +FDD C2D C1D CHD 128.506 3.00 +FDD ND C1D CHD 122.751 3.00 +FDD C1D CHD C4C 124.237 3.00 +FDD C1D CHD HHD 117.882 3.00 +FDD C4C CHD HHD 117.882 3.00 +FDD CHD C4C C3C 128.506 3.00 +FDD CHD C4C NC 122.751 3.00 +FDD C3C C4C NC 108.743 1.50 +FDD C4C C3C CMF 126.795 1.50 +FDD C4C C3C C2C 108.632 3.00 +FDD CMF C3C C2C 124.573 2.35 +FDD C3C CMF HMF1 109.572 1.50 +FDD C3C CMF HMF2 109.572 1.50 +FDD C3C CMF HMF3 109.572 1.50 +FDD HMF1 CMF HMF2 109.322 1.87 +FDD HMF1 CMF HMF3 109.322 1.87 +FDD HMF2 CMF HMF3 109.322 1.87 +FDD C3C C2C CMC 124.573 2.35 +FDD C3C C2C C1C 108.632 3.00 +FDD CMC C2C C1C 126.795 1.50 +FDD C2C CMC HMC1 109.572 1.50 +FDD C2C CMC HMC2 109.572 1.50 +FDD C2C CMC HMC3 109.572 1.50 +FDD HMC1 CMC HMC2 109.322 1.87 +FDD HMC1 CMC HMC3 109.322 1.87 +FDD HMC2 CMC HMC3 109.322 1.87 +FDD C1A NA C4A 105.249 3.00 +FDD CHA C1A NA 122.751 3.00 +FDD CHA C1A C2A 128.506 3.00 +FDD NA C1A C2A 108.743 1.50 +FDD C4C NC C1C 105.249 3.00 +FDD C2C C1C NC 108.743 1.50 +FDD C2C C1C CHC 128.506 3.00 +FDD NC C1C CHC 122.751 3.00 +FDD C1C CHC C4B 124.237 3.00 +FDD C1C CHC HHC 117.882 3.00 +FDD C4B CHC HHC 117.882 3.00 +FDD CHC C4B C3B 128.506 3.00 +FDD CHC C4B NB 122.751 3.00 +FDD C3B C4B NB 108.743 1.50 +FDD C4B C3B CME 126.795 1.50 +FDD C4B C3B C2B 108.632 3.00 +FDD CME C3B C2B 124.573 2.35 +FDD C3B CME HME1 109.572 1.50 +FDD C3B CME HME2 109.572 1.50 +FDD C3B CME HME3 109.572 1.50 +FDD HME1 CME HME2 109.322 1.87 +FDD HME1 CME HME3 109.322 1.87 +FDD HME2 CME HME3 109.322 1.87 +FDD C3B C2B CMB 124.573 2.35 +FDD C3B C2B C1B 108.632 3.00 +FDD CMB C2B C1B 126.795 1.50 +FDD C2B CMB HMB1 109.572 1.50 +FDD C2B CMB HMB2 109.572 1.50 +FDD C2B CMB HMB3 109.572 1.50 +FDD HMB1 CMB HMB2 109.322 1.87 +FDD HMB1 CMB HMB3 109.322 1.87 +FDD HMB2 CMB HMB3 109.322 1.87 +FDD C4B NB C1B 105.249 3.00 +FDD C2B C1B NB 108.743 1.50 +FDD C2B C1B CHB 128.506 3.00 +FDD NB C1B CHB 122.751 3.00 +FDD C1B CHB C4A 124.237 3.00 +FDD C1B CHB HHB 117.882 3.00 +FDD C4A CHB HHB 117.882 3.00 +FDD NA C4A CHB 122.751 3.00 +FDD NA C4A C3A 108.743 1.50 +FDD CHB C4A C3A 128.506 3.00 +FDD C4A C3A CMA 126.624 1.50 +FDD C4A C3A C2A 108.632 3.00 +FDD CMA C3A C2A 124.744 3.00 +FDD C3A CMA HMA1 109.572 1.50 +FDD C3A CMA HMA2 109.572 1.50 +FDD C3A CMA HMA3 109.572 1.50 +FDD HMA1 CMA HMA2 109.322 1.87 +FDD HMA1 CMA HMA3 109.322 1.87 +FDD HMA2 CMA HMA3 109.322 1.87 +FDD C1A C2A C3A 108.632 3.00 +FDD C1A C2A CAA 125.377 3.00 +FDD C3A C2A CAA 125.990 1.50 +FDD C2A CAA CBA 113.932 3.00 +FDD C2A CAA HAA1 109.001 1.50 +FDD C2A CAA HAA2 109.001 1.50 +FDD CBA CAA HAA1 108.631 1.50 +FDD CBA CAA HAA2 108.631 1.50 +FDD HAA1 CAA HAA2 107.419 2.31 +FDD CAA CBA CGA 114.716 3.00 +FDD CAA CBA HBA1 108.790 1.50 +FDD CAA CBA HBA2 108.790 1.50 +FDD CGA CBA HBA1 108.586 1.50 +FDD CGA CBA HBA2 108.586 1.50 +FDD HBA1 CBA HBA2 107.505 1.50 +FDD CBA CGA O1A 117.968 3.00 +FDD CBA CGA O2A 117.968 3.00 +FDD O1A CGA O2A 124.063 1.82 +FDD ND FE NA 90.107 6.082 +FDD ND FE NC 90.107 6.082 +FDD ND FE NB 180.0 9.389 +FDD NA FE NC 180.000 6.000 +FDD NA FE NB 90.107 6.082 +FDD NC FE NB 90.107 6.082 loop_ _chem_comp_tor.comp_id @@ -427,135 +497,172 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FDD var_1 O2A CGA CBA CAA 155.069 20.000 3 -FDD var_2 CGA CBA CAA C2A 176.068 20.000 3 -FDD var_3 CBA CAA C2A C3A 74.118 20.000 2 -FDD CONST_1 CAA C2A C1A CHA 0.000 0.000 0 -FDD var_4 C2A C1A CHA C4D 180.000 20.000 1 -FDD CONST_2 CAA C2A C3A C4A 180.000 0.000 0 -FDD var_5 C2A C3A CMA HMA1 128.740 20.000 1 -FDD CONST_3 C2A C3A C4A CHB 180.000 0.000 0 -FDD CONST_4 C3A C4A NA FE 180.000 0.000 0 -FDD CONST_5 C4A NA C1A C2A 0.000 0.000 0 -FDD var_6 C3A C4A CHB C1B 180.000 20.000 1 -FDD var_7 C4A CHB C1B NB 0.000 20.000 1 -FDD CONST_6 CHB C1B C2B C3B 180.000 0.000 0 -FDD var_8 C1B C2B CMB HMB1 116.375 20.000 1 -FDD CONST_7 C1B C2B C3B CME 180.000 0.000 0 -FDD var_9 C2B C3B CME HME1 -35.208 20.000 1 -FDD CONST_8 CHB C1B NB C4B 180.000 0.000 0 -FDD var_10 C1B NB FE NA 0.000 20.000 1 -FDD var_11 C4A NA FE NB 0.000 20.000 1 -FDD var_12 C1C NC FE NB 0.000 20.000 1 -FDD var_13 C4D ND FE NA 0.000 20.000 1 -FDD CONST_9 FE ND C1D CHD 0.000 0.000 0 -FDD CONST_10 FE ND C4D C3D 180.000 0.000 0 -FDD var_14 ND C4D CHA C1A 0.000 20.000 1 -FDD CONST_11 ND C4D C3D CAD 180.000 0.000 0 -FDD CONST_12 C4D C3D C2D C1D 0.000 0.000 0 -FDD var_15 C4D C3D CAD CBD -75.868 20.000 2 -FDD var_16 C3D CAD CBD CGD -179.355 20.000 3 -FDD var_17 CAD CBD CGD O2D -71.425 20.000 3 -FDD CONST_13 C1B NB C4B CHC 180.000 0.000 0 -FDD CONST_14 NB C4B C3B C2B 0.000 0.000 0 -FDD var_18 NB C4B CHC C1C 0.000 20.000 1 -FDD var_19 C4B CHC C1C NC 0.000 20.000 1 -FDD CONST_15 CHC C1C C2C C3C 180.000 0.000 0 -FDD var_20 C1C C2C CMC HMC1 -25.554 20.000 1 -FDD CONST_16 C1C C2C C3C CMF 180.000 0.000 0 -FDD var_21 C2C C3C CMF HMF1 8.362 20.000 1 -FDD CONST_17 CHC C1C NC C4C 180.000 0.000 0 -FDD CONST_18 C1C NC C4C CHD 180.000 0.000 0 -FDD CONST_19 NC C4C C3C C2C 0.000 0.000 0 -FDD var_22 NC C4C CHD C1D 0.000 20.000 1 -FDD var_23 C4C CHD C1D C2D 180.000 20.000 1 -FDD CONST_20 CHD C1D C2D CMD 0.000 0.000 0 -FDD var_24 C1D C2D CMD HMD1 -5.204 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FDD chir_01 NA FE C1A C4A positiv -FDD chir_02 FE NB ND NA cross2 +FDD const_51 C2D C1D ND C4D 0.000 0.0 1 +FDD sp2_sp2_67 C2D C1D CHD C4C 180.000 5.0 2 +FDD sp2_sp2_70 ND C1D CHD HHD 180.000 5.0 2 +FDD sp2_sp2_71 C3C C4C CHD C1D 180.000 5.0 2 +FDD sp2_sp2_74 NC C4C CHD HHD 180.000 5.0 2 +FDD const_29 C2C C3C C4C NC 0.000 0.0 1 +FDD const_32 CMF C3C C4C CHD 0.000 0.0 1 +FDD const_75 C3C C4C NC C1C 0.000 0.0 1 +FDD sp2_sp3_19 C4C C3C CMF HMF1 150.000 20.0 6 +FDD const_33 C1C C2C C3C C4C 0.000 0.0 1 +FDD const_36 CMC C2C C3C CMF 0.000 0.0 1 +FDD sp2_sp3_25 C3C C2C CMC HMC1 150.000 20.0 6 +FDD const_37 NC C1C C2C C3C 0.000 0.0 1 +FDD const_40 CHC C1C C2C CMC 0.000 0.0 1 +FDD const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +FDD const_77 C3A C4A NA C1A 0.000 0.0 1 +FDD const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +FDD const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +FDD sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 +FDD const_41 C2C C1C NC C4C 0.000 0.0 1 +FDD sp2_sp2_79 C2C C1C CHC C4B 180.000 5.0 2 +FDD sp2_sp2_82 NC C1C CHC HHC 180.000 5.0 2 +FDD sp2_sp2_83 C3B C4B CHC C1C 180.000 5.0 2 +FDD sp2_sp2_86 NB C4B CHC HHC 180.000 5.0 2 +FDD const_15 C2B C3B C4B NB 0.000 0.0 1 +FDD const_18 CME C3B C4B CHC 0.000 0.0 1 +FDD const_87 C3B C4B NB C1B 0.000 0.0 1 +FDD sp2_sp3_31 C4B C3B CME HME1 150.000 20.0 6 +FDD const_19 C1B C2B C3B C4B 0.000 0.0 1 +FDD const_22 CMB C2B C3B CME 0.000 0.0 1 +FDD sp2_sp3_37 C3B C2B CMB HMB1 150.000 20.0 6 +FDD const_23 NB C1B C2B C3B 0.000 0.0 1 +FDD const_26 CHB C1B C2B CMB 0.000 0.0 1 +FDD const_27 C2B C1B NB C4B 0.000 0.0 1 +FDD sp2_sp2_89 C2B C1B CHB C4A 180.000 5.0 2 +FDD sp2_sp2_92 NB C1B CHB HHB 180.000 5.0 2 +FDD sp2_sp2_93 C3A C4A CHB C1B 180.000 5.0 2 +FDD sp2_sp2_96 NA C4A CHB HHB 180.000 5.0 2 +FDD const_11 C2A C3A C4A NA 0.000 0.0 1 +FDD const_14 CMA C3A C4A CHB 0.000 0.0 1 +FDD sp2_sp3_43 C4A C3A CMA HMA1 150.000 20.0 6 +FDD const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +FDD const_10 CAA C2A C3A CMA 0.000 0.0 1 +FDD sp2_sp3_50 C1A C2A CAA CBA -90.000 20.0 6 +FDD sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +FDD sp2_sp3_56 O1A CGA CBA CAA 120.000 20.0 6 +FDD sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +FDD sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 +FDD const_43 C1D C2D C3D C4D 0.000 0.0 1 +FDD const_46 CMD C2D C3D CAD 0.000 0.0 1 +FDD const_55 C2D C3D C4D ND 0.000 0.0 1 +FDD const_58 CAD C3D C4D CHA 0.000 0.0 1 +FDD const_47 ND C1D C2D C3D 0.000 0.0 1 +FDD const_50 CHD C1D C2D CMD 0.000 0.0 1 +FDD sp2_sp3_13 C3D C2D CMD HMD1 150.000 20.0 6 +FDD const_53 C3D C4D ND C1D 0.000 0.0 1 +FDD sp2_sp2_59 C3D C4D CHA C1A 180.000 5.0 2 +FDD sp2_sp2_62 ND C4D CHA HHA 180.000 5.0 2 +FDD sp2_sp2_63 C2A C1A CHA C4D 180.000 5.0 2 +FDD sp2_sp2_66 NA C1A CHA HHA 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FDD plan-1 CGD 0.020 -FDD plan-1 O2D 0.020 -FDD plan-1 O1D 0.020 -FDD plan-1 CBD 0.020 -FDD plan-2 C3D 0.020 -FDD plan-2 CAD 0.020 -FDD plan-2 C2D 0.020 -FDD plan-2 C4D 0.020 -FDD plan-2 ND 0.020 -FDD plan-2 C1D 0.020 -FDD plan-2 CMD 0.020 -FDD plan-2 CHA 0.020 -FDD plan-2 FE 0.020 -FDD plan-2 CHD 0.020 -FDD plan-2 HHA 0.020 -FDD plan-2 HHD 0.020 -FDD plan-3 CHA 0.020 -FDD plan-3 C4D 0.020 -FDD plan-3 C1A 0.020 -FDD plan-3 HHA 0.020 -FDD plan-4 CHD 0.020 -FDD plan-4 C1D 0.020 -FDD plan-4 C4C 0.020 -FDD plan-4 HHD 0.020 -FDD plan-5 C4C 0.020 -FDD plan-5 CHD 0.020 -FDD plan-5 C3C 0.020 -FDD plan-5 NC 0.020 -FDD plan-5 C2C 0.020 -FDD plan-5 C1C 0.020 -FDD plan-5 CMF 0.020 -FDD plan-5 CMC 0.020 -FDD plan-5 FE 0.020 -FDD plan-5 CHC 0.020 -FDD plan-5 HHD 0.020 -FDD plan-5 HHC 0.020 -FDD plan-6 C1A 0.020 -FDD plan-6 CHA 0.020 -FDD plan-6 NA 0.020 -FDD plan-6 C2A 0.020 -FDD plan-6 C4A 0.020 -FDD plan-6 C3A 0.020 -FDD plan-6 CHB 0.020 -FDD plan-6 CMA 0.020 -FDD plan-6 CAA 0.020 -FDD plan-6 HHA 0.020 -FDD plan-6 HHB 0.020 -FDD plan-7 CHC 0.020 -FDD plan-7 C1C 0.020 -FDD plan-7 C4B 0.020 -FDD plan-7 HHC 0.020 -FDD plan-8 C4B 0.020 -FDD plan-8 CHC 0.020 -FDD plan-8 C3B 0.020 -FDD plan-8 NB 0.020 -FDD plan-8 C2B 0.020 -FDD plan-8 C1B 0.020 -FDD plan-8 CME 0.020 -FDD plan-8 CMB 0.020 -FDD plan-8 FE 0.020 -FDD plan-8 CHB 0.020 -FDD plan-8 HHC 0.020 -FDD plan-8 HHB 0.020 -FDD plan-9 CHB 0.020 -FDD plan-9 C1B 0.020 -FDD plan-9 C4A 0.020 -FDD plan-9 HHB 0.020 -FDD plan-10 CGA 0.020 +FDD plan-1 C1D 0.020 +FDD plan-1 C2D 0.020 +FDD plan-1 C3D 0.020 +FDD plan-1 C4D 0.020 +FDD plan-1 CAD 0.020 +FDD plan-1 CHA 0.020 +FDD plan-1 CHD 0.020 +FDD plan-1 CMD 0.020 +FDD plan-1 ND 0.020 +FDD plan-2 C1C 0.020 +FDD plan-2 C2C 0.020 +FDD plan-2 C3C 0.020 +FDD plan-2 C4C 0.020 +FDD plan-2 CHC 0.020 +FDD plan-2 CHD 0.020 +FDD plan-2 CMC 0.020 +FDD plan-2 CMF 0.020 +FDD plan-2 NC 0.020 +FDD plan-3 C1A 0.020 +FDD plan-3 C2A 0.020 +FDD plan-3 C3A 0.020 +FDD plan-3 C4A 0.020 +FDD plan-3 CAA 0.020 +FDD plan-3 CHA 0.020 +FDD plan-3 CHB 0.020 +FDD plan-3 CMA 0.020 +FDD plan-3 NA 0.020 +FDD plan-4 C1B 0.020 +FDD plan-4 C2B 0.020 +FDD plan-4 C3B 0.020 +FDD plan-4 C4B 0.020 +FDD plan-4 CHB 0.020 +FDD plan-4 CHC 0.020 +FDD plan-4 CMB 0.020 +FDD plan-4 CME 0.020 +FDD plan-4 NB 0.020 +FDD plan-5 CBD 0.020 +FDD plan-5 CGD 0.020 +FDD plan-5 O1D 0.020 +FDD plan-5 O2D 0.020 +FDD plan-6 C1A 0.020 +FDD plan-6 C4D 0.020 +FDD plan-6 CHA 0.020 +FDD plan-6 HHA 0.020 +FDD plan-7 C1D 0.020 +FDD plan-7 C4C 0.020 +FDD plan-7 CHD 0.020 +FDD plan-7 HHD 0.020 +FDD plan-8 C1C 0.020 +FDD plan-8 C4B 0.020 +FDD plan-8 CHC 0.020 +FDD plan-8 HHC 0.020 +FDD plan-9 C1B 0.020 +FDD plan-9 C4A 0.020 +FDD plan-9 CHB 0.020 +FDD plan-9 HHB 0.020 FDD plan-10 CBA 0.020 +FDD plan-10 CGA 0.020 FDD plan-10 O1A 0.020 FDD plan-10 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FDD ring-1 C3D YES +FDD ring-1 C2D YES +FDD ring-1 C4D YES +FDD ring-1 ND YES +FDD ring-1 C1D YES +FDD ring-2 C4C YES +FDD ring-2 C3C YES +FDD ring-2 C2C YES +FDD ring-2 NC YES +FDD ring-2 C1C YES +FDD ring-3 NA YES +FDD ring-3 C1A YES +FDD ring-3 C4A YES +FDD ring-3 C3A YES +FDD ring-3 C2A YES +FDD ring-4 C4B YES +FDD ring-4 C3B YES +FDD ring-4 C2B YES +FDD ring-4 NB YES +FDD ring-4 C1B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FDD acedrg 289 "dictionary generator" +FDD acedrg_database 12 "data source" +FDD rdkit 2019.09.1 "Chemoinformatics tool" +FDD servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FDD servalcat 0.4.62 'optimization tool' diff --git a/f/FDE.cif b/f/FDE.cif index f2b777dd7b..3a353bc7b8 100644 --- a/f/FDE.cif +++ b/f/FDE.cif @@ -7,83 +7,85 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FDE FDE 'FE(III) DEUTEROPORPHYRIN IX ' NON-POLYMER 65 39 . +FDE FDE "FE(III) DEUTEROPORPHYRIN IX" NON-POLYMER 64 38 . data_comp_FDE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FDE O2D O OC -0.500 0.000 0.000 0.000 -FDE CGD C C 0.000 -0.438 -1.018 -0.580 -FDE O1D O OC -0.500 -0.725 -1.007 -1.798 -FDE CBD C CH2 0.000 -0.678 -2.278 0.218 -FDE HBD1 H H 0.000 -1.403 -2.871 -0.344 -FDE HBD2 H H 0.000 -1.121 -1.968 1.166 -FDE CAD C CH2 0.000 0.567 -3.116 0.486 -FDE HAD1 H H 0.000 1.280 -2.540 1.080 -FDE HAD2 H H 0.000 1.031 -3.401 -0.461 -FDE C3D C CR5 0.000 0.165 -4.357 1.244 -FDE C2D C CR5 0.000 0.170 -5.730 0.727 -FDE CMD C CH3 0.000 0.589 -6.186 -0.669 -FDE HMD3 H H 0.000 -0.050 -5.750 -1.395 -FDE HMD2 H H 0.000 1.589 -5.885 -0.859 -FDE HMD1 H H 0.000 0.525 -7.242 -0.735 -FDE C4D C CR5 0.000 -0.305 -4.462 2.603 -FDE CHA C C1 0.000 -0.398 -3.403 3.456 -FDE HHA H H 0.000 -0.017 -2.459 3.105 -FDE ND N NR5 0.000 -0.576 -5.780 2.925 -FDE C1D C CR5 0.000 -0.281 -6.538 1.816 -FDE CHD C C1 0.000 -0.372 -7.873 1.744 -FDE HHD H H 0.000 -0.176 -8.328 0.788 -FDE C4C C CR5 0.000 -0.682 -8.688 2.752 -FDE C3C C CR5 0.000 -0.611 -10.104 2.703 -FDE CMF C CH3 0.000 -0.257 -11.011 1.546 -FDE HMF3 H H 0.000 -0.830 -10.742 0.696 -FDE HMF2 H H 0.000 0.773 -10.913 1.320 -FDE HMF1 H H 0.000 -0.467 -12.017 1.807 -FDE C2C C CR15 0.000 -0.953 -10.556 3.863 -FDE H2C H H 0.000 -1.010 -11.604 4.133 -FDE FE FE FE 0.000 -1.240 -6.432 4.708 -FDE NA N NT 0.000 -1.440 -4.546 5.312 -FDE C1A C CR5 0.000 -0.928 -3.426 4.713 -FDE NC N NR5 0.000 -1.057 -8.303 4.022 -FDE C1C C CR5 0.000 -1.251 -9.445 4.754 -FDE CHC C C1 0.000 -1.680 -9.483 6.072 -FDE HHC H H 0.000 -1.692 -10.446 6.552 -FDE C4B C CR5 0.000 -2.095 -8.404 6.827 -FDE C3B C CR5 0.000 -2.704 -8.432 8.137 -FDE CME C CH3 0.000 -3.020 -9.646 9.034 -FDE HME3 H H 0.000 -4.029 -9.944 8.894 -FDE HME2 H H 0.000 -2.381 -10.456 8.783 -FDE HME1 H H 0.000 -2.871 -9.390 10.053 -FDE C2B C CR15 0.000 -2.942 -7.176 8.503 -FDE H2B H H 0.000 -2.990 -6.405 9.261 -FDE NB N NR5 0.000 -1.966 -7.089 6.421 -FDE C1B C CR5 0.000 -3.147 -7.780 6.593 -FDE CHB C C1 0.000 -4.077 -8.055 5.590 -FDE HHB H H 0.000 -4.912 -8.685 5.845 -FDE C4A C CR5 0.000 -4.007 -7.584 4.306 -FDE C3A C CR5 0.000 -5.063 -7.622 3.327 -FDE CMA C CH3 0.000 -6.443 -8.189 3.546 -FDE HMA3 H H 0.000 -6.962 -7.594 4.252 -FDE HMA2 H H 0.000 -6.973 -8.193 2.629 -FDE HMA1 H H 0.000 -6.363 -9.180 3.911 -FDE C2A C CR5 0.000 -4.620 -7.078 2.217 -FDE CAA C CH2 0.000 -5.391 -6.893 0.912 -FDE HAA1 H H 0.000 -5.863 -7.840 0.644 -FDE HAA2 H H 0.000 -4.690 -6.601 0.127 -FDE CBA C CH2 0.000 -6.461 -5.816 1.068 -FDE HBA1 H H 0.000 -5.952 -4.909 1.404 -FDE HBA2 H H 0.000 -7.145 -6.158 1.847 -FDE CGA C C 0.000 -7.234 -5.523 -0.187 -FDE O1A O OC -0.500 -6.792 -5.812 -1.321 -FDE O2A O OC -0.500 -8.376 -5.032 -0.043 +FDE FE FE FE FE 2.00 10.907 20.081 36.582 +FDE CHA CHA C C1 0 11.415 22.673 34.575 +FDE C1A C1A C CR5 0 10.099 22.545 35.033 +FDE C2A C2A C CR5 0 9.026 23.375 34.774 +FDE CAA CAA C CH2 0 9.040 24.596 33.891 +FDE CBA CBA C CH2 0 9.495 25.871 34.595 +FDE CGA CGA C C 0 9.210 27.157 33.823 +FDE O1A O1A O OC -1 10.127 27.635 33.123 +FDE O2A O2A O O 0 8.074 27.665 33.931 +FDE C3A C3A C CR5 0 7.955 22.880 35.463 +FDE CMA CMA C CH3 0 6.568 23.468 35.463 +FDE C4A C4A C CR5 0 8.388 21.776 36.154 +FDE NA NA N NRD5 0 9.707 21.567 35.887 +FDE CHB CHB C C1 0 7.658 20.908 36.977 +FDE C1B C1B C CR5 0 8.036 19.591 37.376 +FDE C2B C2B C CR15 0 7.174 18.641 37.892 +FDE C3B C3B C CR5 0 7.915 17.520 38.114 +FDE CME CME C CH3 0 7.353 16.249 38.690 +FDE C4B C4B C CR5 0 9.207 17.786 37.706 +FDE NB NB N NRD5 -1 9.286 19.071 37.257 +FDE CHC CHC C C1 0 10.320 16.949 37.774 +FDE C1C C1C C CR5 0 11.680 17.380 37.728 +FDE C2C C2C C CR15 0 12.768 16.622 38.114 +FDE C3C C3C C CR5 0 13.868 17.407 37.944 +FDE CMF CMF C CH3 0 15.268 16.941 38.242 +FDE C4C C4C C CR5 0 13.440 18.643 37.491 +FDE NC NC N NRD5 0 12.086 18.624 37.346 +FDE CHD CHD C C1 0 14.223 19.751 37.158 +FDE C1D C1D C CR5 0 13.862 20.837 36.342 +FDE C2D C2D C CR5 0 14.668 21.800 35.785 +FDE CMD CMD C CH3 0 16.158 21.950 35.959 +FDE C3D C3D C CR5 0 13.864 22.630 35.055 +FDE CAD CAD C CH2 0 14.296 23.843 34.270 +FDE CBD CBD C CH2 0 14.663 23.548 32.819 +FDE CGD CGD C C 0 15.050 24.777 32.001 +FDE O1D O1D O OC -1 16.265 25.016 31.839 +FDE O2D O2D O O 0 14.130 25.482 31.535 +FDE C4D C4D C CR5 0 12.578 22.135 35.140 +FDE ND ND N NRD5 -1 12.574 21.048 35.951 +FDE HHA HHA H H 0 11.552 23.296 33.877 +FDE HAA1 HAA1 H H 0 8.146 24.747 33.514 +FDE HAA2 HAA2 H H 0 9.635 24.434 33.125 +FDE HBA1 HBA1 H H 0 10.465 25.813 34.760 +FDE HBA2 HBA2 H H 0 9.049 25.926 35.471 +FDE HMA1 HMA1 H H 0 5.939 22.846 35.860 +FDE HMA2 HMA2 H H 0 6.290 23.653 34.552 +FDE HMA3 HMA3 H H 0 6.566 24.294 35.973 +FDE HHB HHB H H 0 6.779 21.155 37.226 +FDE H2B H2B H H 0 6.244 18.738 38.070 +FDE HME1 HME1 H H 0 7.750 15.485 38.242 +FDE HME2 HME2 H H 0 6.391 16.232 38.565 +FDE HME3 HME3 H H 0 7.555 16.206 39.639 +FDE HHC HHC H H 0 10.188 16.031 37.971 +FDE H2C H2C H H 0 12.766 15.723 38.426 +FDE HMF1 HMF1 H H 0 15.882 17.315 37.590 +FDE HMF2 HMF2 H H 0 15.304 15.972 38.199 +FDE HMF3 HMF3 H H 0 15.524 17.234 39.132 +FDE HHD HHD H H 0 15.124 19.716 37.446 +FDE HMD1 HMD1 H H 0 16.566 22.205 35.116 +FDE HMD2 HMD2 H H 0 16.547 21.111 36.251 +FDE HMD3 HMD3 H H 0 16.340 22.635 36.623 +FDE HAD1 HAD1 H H 0 15.065 24.267 34.710 +FDE HAD2 HAD2 H H 0 13.574 24.509 34.280 +FDE HBD1 HBD1 H H 0 13.898 23.109 32.381 +FDE HBD2 HBD2 H H 0 15.416 22.913 32.805 loop_ _chem_comp_tree.comp_id @@ -91,161 +93,231 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FDE O2D n/a CGD START -FDE CGD O2D CBD . -FDE O1D CGD . . -FDE CBD CGD CAD . -FDE HBD1 CBD . . -FDE HBD2 CBD . . -FDE CAD CBD C3D . -FDE HAD1 CAD . . -FDE HAD2 CAD . . -FDE C3D CAD C4D . -FDE C2D C3D CMD . -FDE CMD C2D HMD1 . -FDE HMD3 CMD . . -FDE HMD2 CMD . . -FDE HMD1 CMD . . -FDE C4D C3D ND . -FDE CHA C4D HHA . -FDE HHA CHA . . -FDE ND C4D FE . -FDE C1D ND CHD . -FDE CHD C1D C4C . -FDE HHD CHD . . -FDE C4C CHD C3C . -FDE C3C C4C C2C . -FDE CMF C3C HMF1 . -FDE HMF3 CMF . . -FDE HMF2 CMF . . -FDE HMF1 CMF . . -FDE C2C C3C H2C . -FDE H2C C2C . . -FDE FE ND NB . -FDE NA FE C1A . -FDE C1A NA . . -FDE NC FE C1C . -FDE C1C NC CHC . -FDE CHC C1C C4B . -FDE HHC CHC . . -FDE C4B CHC C3B . -FDE C3B C4B C2B . -FDE CME C3B HME1 . -FDE HME3 CME . . -FDE HME2 CME . . -FDE HME1 CME . . -FDE C2B C3B H2B . -FDE H2B C2B . . -FDE NB FE C1B . -FDE C1B NB CHB . -FDE CHB C1B C4A . -FDE HHB CHB . . -FDE C4A CHB C3A . -FDE C3A C4A C2A . -FDE CMA C3A HMA1 . -FDE HMA3 CMA . . -FDE HMA2 CMA . . -FDE HMA1 CMA . . -FDE C2A C3A CAA . -FDE CAA C2A CBA . -FDE HAA1 CAA . . -FDE HAA2 CAA . . -FDE CBA CAA CGA . -FDE HBA1 CBA . . -FDE HBA2 CBA . . -FDE CGA CBA O2A . -FDE O1A CGA . . -FDE O2A CGA . END -FDE CHA C1A . ADD -FDE C1A C2A . ADD -FDE C4A NA . ADD -FDE C1B C2B . ADD -FDE C4B NB . ADD -FDE C1C C2C . ADD -FDE C4C NC . ADD -FDE C1D C2D . ADD +FDE O2D n/a CGD START +FDE CGD O2D CBD . +FDE O1D CGD . . +FDE CBD CGD CAD . +FDE HBD1 CBD . . +FDE HBD2 CBD . . +FDE CAD CBD C3D . +FDE HAD1 CAD . . +FDE HAD2 CAD . . +FDE C3D CAD C4D . +FDE C2D C3D CMD . +FDE CMD C2D HMD1 . +FDE HMD3 CMD . . +FDE HMD2 CMD . . +FDE HMD1 CMD . . +FDE C4D C3D ND . +FDE CHA C4D HHA . +FDE HHA CHA . . +FDE ND C4D FE . +FDE C1D ND CHD . +FDE CHD C1D C4C . +FDE HHD CHD . . +FDE C4C CHD C3C . +FDE C3C C4C C2C . +FDE CMF C3C HMF1 . +FDE HMF3 CMF . . +FDE HMF2 CMF . . +FDE HMF1 CMF . . +FDE C2C C3C H2C . +FDE H2C C2C . . +FDE FE ND NB . +FDE NA FE C1A . +FDE C1A NA . . +FDE NC FE C1C . +FDE C1C NC CHC . +FDE CHC C1C C4B . +FDE HHC CHC . . +FDE C4B CHC C3B . +FDE C3B C4B C2B . +FDE CME C3B HME1 . +FDE HME3 CME . . +FDE HME2 CME . . +FDE HME1 CME . . +FDE C2B C3B H2B . +FDE H2B C2B . . +FDE NB FE C1B . +FDE C1B NB CHB . +FDE CHB C1B C4A . +FDE HHB CHB . . +FDE C4A CHB C3A . +FDE C3A C4A C2A . +FDE CMA C3A HMA1 . +FDE HMA3 CMA . . +FDE HMA2 CMA . . +FDE HMA1 CMA . . +FDE C2A C3A CAA . +FDE CAA C2A CBA . +FDE HAA1 CAA . . +FDE HAA2 CAA . . +FDE CBA CAA CGA . +FDE HBA1 CBA . . +FDE HBA2 CBA . . +FDE CGA CBA O2A . +FDE O1A CGA . . +FDE O2A CGA . END +FDE CHA C1A . ADD +FDE C1A C2A . ADD +FDE C4A NA . ADD +FDE C1B C2B . ADD +FDE C4B NB . ADD +FDE C1C C2C . ADD +FDE C4C NC . ADD +FDE C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FDE CHA C(C[5a]C[5a]N[5a])2(H) +FDE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FDE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +FDE CBA C(CC[5a]HH)(COO)(H)2 +FDE CGA C(CCHH)(O)2 +FDE O1A O(CCO) +FDE O2A O(CCO) +FDE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDE CMA C(C[5a]C[5a]2)(H)3 +FDE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +FDE CHB C(C[5a]C[5a]N[5a])2(H) +FDE C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +FDE C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +FDE CME C(C[5a]C[5a]2)(H)3 +FDE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +FDE NB N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +FDE CHC C(C[5a]C[5a]N[5a])2(H) +FDE C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +FDE C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +FDE CMF C(C[5a]C[5a]2)(H)3 +FDE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +FDE NC N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +FDE CHD C(C[5a]C[5a]N[5a])2(H) +FDE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FDE CMD C(C[5a]C[5a]2)(H)3 +FDE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FDE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +FDE CBD C(CC[5a]HH)(COO)(H)2 +FDE CGD C(CCHH)(O)2 +FDE O1D O(CCO) +FDE O2D O(CCO) +FDE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FDE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +FDE HHA H(CC[5a]2) +FDE HAA1 H(CC[5a]CH) +FDE HAA2 H(CC[5a]CH) +FDE HBA1 H(CCCH) +FDE HBA2 H(CCCH) +FDE HMA1 H(CC[5a]HH) +FDE HMA2 H(CC[5a]HH) +FDE HMA3 H(CC[5a]HH) +FDE HHB H(CC[5a]2) +FDE H2B H(C[5a]C[5a]2) +FDE HME1 H(CC[5a]HH) +FDE HME2 H(CC[5a]HH) +FDE HME3 H(CC[5a]HH) +FDE HHC H(CC[5a]2) +FDE H2C H(C[5a]C[5a]2) +FDE HMF1 H(CC[5a]HH) +FDE HMF2 H(CC[5a]HH) +FDE HMF3 H(CC[5a]HH) +FDE HHD H(CC[5a]2) +FDE HMD1 H(CC[5a]HH) +FDE HMD2 H(CC[5a]HH) +FDE HMD3 H(CC[5a]HH) +FDE HAD1 H(CC[5a]CH) +FDE HAD2 H(CC[5a]CH) +FDE HBD1 H(CCCH) +FDE HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FDE CHA C1A single 1.483 0.020 1.483 0.020 -FDE CHA C4D double 1.483 0.020 1.483 0.020 -FDE HHA CHA single 1.082 0.013 0.975 0.010 -FDE C1A C2A single 1.490 0.020 1.490 0.020 -FDE C1A NA double 1.455 0.020 1.455 0.020 -FDE CAA C2A single 1.510 0.020 1.510 0.020 -FDE C2A C3A double 1.490 0.020 1.490 0.020 -FDE CBA CAA single 1.524 0.020 1.524 0.020 -FDE HAA1 CAA single 1.089 0.010 0.989 0.005 -FDE HAA2 CAA single 1.089 0.010 0.989 0.005 -FDE CGA CBA single 1.510 0.020 1.510 0.020 -FDE HBA1 CBA single 1.089 0.010 0.989 0.005 -FDE HBA2 CBA single 1.089 0.010 0.989 0.005 -FDE O1A CGA deloc 1.250 0.020 1.250 0.020 -FDE O2A CGA deloc 1.250 0.020 1.250 0.020 -FDE CMA C3A single 1.506 0.020 1.506 0.020 -FDE C3A C4A single 1.490 0.020 1.490 0.020 -FDE HMA1 CMA single 1.089 0.010 0.989 0.005 -FDE HMA2 CMA single 1.089 0.010 0.989 0.005 -FDE HMA3 CMA single 1.089 0.010 0.989 0.005 -FDE C4A NA single 1.455 0.020 1.455 0.020 -FDE C4A CHB double 1.483 0.020 1.483 0.020 -FDE NA FE single 1.945 0.020 1.945 0.020 -FDE CHB C1B single 1.483 0.020 1.483 0.020 -FDE HHB CHB single 1.082 0.013 0.975 0.010 -FDE C1B C2B double 1.387 0.020 1.387 0.020 -FDE C1B NB single 1.337 0.020 1.337 0.020 -FDE C2B C3B single 1.387 0.020 1.387 0.020 -FDE H2B C2B single 1.082 0.013 0.975 0.010 -FDE CME C3B single 1.506 0.020 1.506 0.020 -FDE C3B C4B double 1.490 0.020 1.490 0.020 -FDE HME1 CME single 1.089 0.010 0.989 0.005 -FDE HME2 CME single 1.089 0.010 0.989 0.005 -FDE HME3 CME single 1.089 0.010 0.989 0.005 -FDE C4B NB single 1.337 0.020 1.337 0.020 -FDE C4B CHC single 1.483 0.020 1.483 0.020 -FDE NB FE single 2.090 0.020 2.090 0.020 -FDE CHC C1C double 1.483 0.020 1.483 0.020 -FDE HHC CHC single 1.082 0.013 0.975 0.010 -FDE C1C C2C single 1.387 0.020 1.387 0.020 -FDE C1C NC single 1.337 0.020 1.337 0.020 -FDE C2C C3C double 1.387 0.020 1.387 0.020 -FDE H2C C2C single 1.082 0.013 0.975 0.010 -FDE CMF C3C single 1.506 0.020 1.506 0.020 -FDE C3C C4C single 1.490 0.020 1.490 0.020 -FDE HMF1 CMF single 1.089 0.010 0.989 0.005 -FDE HMF2 CMF single 1.089 0.010 0.989 0.005 -FDE HMF3 CMF single 1.089 0.010 0.989 0.005 -FDE C4C NC double 1.337 0.020 1.337 0.020 -FDE C4C CHD single 1.483 0.020 1.483 0.020 -FDE NC FE single 2.090 0.020 2.090 0.020 -FDE CHD C1D double 1.483 0.020 1.483 0.020 -FDE HHD CHD single 1.082 0.013 0.975 0.010 -FDE C1D C2D single 1.490 0.020 1.490 0.020 -FDE C1D ND single 1.337 0.020 1.337 0.020 -FDE CMD C2D single 1.506 0.020 1.506 0.020 -FDE C2D C3D double 1.490 0.020 1.490 0.020 -FDE HMD1 CMD single 1.089 0.010 0.989 0.005 -FDE HMD2 CMD single 1.089 0.010 0.989 0.005 -FDE HMD3 CMD single 1.089 0.010 0.989 0.005 -FDE C3D CAD single 1.510 0.020 1.510 0.020 -FDE C4D C3D single 1.490 0.020 1.490 0.020 -FDE CAD CBD single 1.524 0.020 1.524 0.020 -FDE HAD1 CAD single 1.089 0.010 0.989 0.005 -FDE HAD2 CAD single 1.089 0.010 0.989 0.005 -FDE CBD CGD single 1.510 0.020 1.510 0.020 -FDE HBD1 CBD single 1.089 0.010 0.989 0.005 -FDE HBD2 CBD single 1.089 0.010 0.989 0.005 -FDE O1D CGD deloc 1.250 0.020 1.250 0.020 -FDE CGD O2D deloc 1.250 0.020 1.250 0.020 -FDE ND C4D single 1.337 0.020 1.337 0.020 -FDE FE ND single 2.090 0.020 2.090 0.020 +FDE NA FE SING n 1.97 0.04 1.97 0.04 +FDE NB FE SING n 1.97 0.04 1.97 0.04 +FDE NC FE SING n 1.97 0.04 1.97 0.04 +FDE ND FE SING n 1.97 0.04 1.97 0.04 +FDE CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +FDE CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +FDE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +FDE C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +FDE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +FDE C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +FDE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +FDE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +FDE CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +FDE CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +FDE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +FDE C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +FDE C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +FDE C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +FDE CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +FDE C1B C2B SINGLE y 1.389 0.0200 1.389 0.0200 +FDE C1B NB SINGLE y 1.353 0.0200 1.353 0.0200 +FDE C2B C3B DOUBLE y 1.366 0.0100 1.366 0.0100 +FDE C3B CME SINGLE n 1.503 0.0100 1.503 0.0100 +FDE C3B C4B SINGLE y 1.374 0.0200 1.374 0.0200 +FDE C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +FDE C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +FDE CHC C1C SINGLE n 1.434 0.0200 1.434 0.0200 +FDE C1C C2C SINGLE y 1.389 0.0200 1.389 0.0200 +FDE C1C NC DOUBLE y 1.353 0.0200 1.353 0.0200 +FDE C2C C3C DOUBLE y 1.366 0.0100 1.366 0.0100 +FDE C3C CMF SINGLE n 1.503 0.0100 1.503 0.0100 +FDE C3C C4C SINGLE y 1.374 0.0200 1.374 0.0200 +FDE C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +FDE C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +FDE CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +FDE C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +FDE C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +FDE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +FDE C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +FDE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +FDE C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +FDE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +FDE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +FDE CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +FDE CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +FDE C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +FDE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +FDE CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +FDE CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +FDE CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +FDE CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +FDE CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +FDE C2B H2B SINGLE n 1.085 0.0150 0.952 0.0200 +FDE CME HME1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CME HME2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CME HME3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +FDE C2C H2C SINGLE n 1.085 0.0150 0.952 0.0200 +FDE CMF HMF1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMF HMF2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMF HMF3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +FDE CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +FDE CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +FDE CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +FDE CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +FDE CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -254,138 +326,130 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FDE O2D CGD O1D 123.000 3.000 -FDE O2D CGD CBD 118.500 3.000 -FDE O1D CGD CBD 118.500 3.000 -FDE CGD CBD HBD1 109.470 3.000 -FDE CGD CBD HBD2 109.470 3.000 -FDE CGD CBD CAD 109.470 3.000 -FDE HBD1 CBD HBD2 107.900 3.000 -FDE HBD1 CBD CAD 109.470 3.000 -FDE HBD2 CBD CAD 109.470 3.000 -FDE CBD CAD HAD1 109.470 3.000 -FDE CBD CAD HAD2 109.470 3.000 -FDE CBD CAD C3D 109.470 3.000 -FDE HAD1 CAD HAD2 107.900 3.000 -FDE HAD1 CAD C3D 109.470 3.000 -FDE HAD2 CAD C3D 109.470 3.000 -FDE CAD C3D C2D 126.000 3.000 -FDE CAD C3D C4D 126.000 3.000 -FDE C2D C3D C4D 108.000 3.000 -FDE C3D C2D CMD 126.000 3.000 -FDE C3D C2D C1D 108.000 3.000 -FDE CMD C2D C1D 126.000 3.000 -FDE C2D CMD HMD3 109.470 3.000 -FDE C2D CMD HMD2 109.470 3.000 -FDE C2D CMD HMD1 109.470 3.000 -FDE HMD3 CMD HMD2 109.470 3.000 -FDE HMD3 CMD HMD1 109.470 3.000 -FDE HMD2 CMD HMD1 109.470 3.000 -FDE C3D C4D CHA 117.000 3.000 -FDE C3D C4D ND 108.000 3.000 -FDE CHA C4D ND 108.000 3.000 -FDE C4D CHA HHA 120.000 3.000 -FDE C4D CHA C1A 120.000 3.000 -FDE HHA CHA C1A 120.000 3.000 -FDE C4D ND C1D 108.000 3.000 -FDE C4D ND FE 126.000 3.000 -FDE C1D ND FE 126.000 3.000 -FDE ND C1D CHD 108.000 3.000 -FDE ND C1D C2D 108.000 3.000 -FDE CHD C1D C2D 117.000 3.000 -FDE C1D CHD HHD 120.000 3.000 -FDE C1D CHD C4C 120.000 3.000 -FDE HHD CHD C4C 120.000 3.000 -FDE CHD C4C C3C 117.000 3.000 -FDE CHD C4C NC 108.000 3.000 -FDE C3C C4C NC 108.000 3.000 -FDE C4C C3C CMF 126.000 3.000 -FDE C4C C3C C2C 108.000 3.000 -FDE CMF C3C C2C 108.000 3.000 -FDE C3C CMF HMF3 109.470 3.000 -FDE C3C CMF HMF2 109.470 3.000 -FDE C3C CMF HMF1 109.470 3.000 -FDE HMF3 CMF HMF2 109.470 3.000 -FDE HMF3 CMF HMF1 109.470 3.000 -FDE HMF2 CMF HMF1 109.470 3.000 -FDE C3C C2C H2C 126.000 3.000 -FDE C3C C2C C1C 108.000 3.000 -FDE H2C C2C C1C 126.000 3.000 -FDE ND FE NA 90.000 3.000 -FDE ND FE NC 90.000 3.000 -FDE ND FE NB 180.000 3.000 -FDE NA FE NC 180.000 3.000 -FDE NA FE NB 90.000 3.000 -FDE NC FE NB 90.000 3.000 -FDE FE NA C1A 109.500 3.000 -FDE FE NA C4A 109.500 3.000 -FDE C1A NA C4A 109.500 3.000 -FDE NA C1A CHA 108.000 3.000 -FDE NA C1A C2A 108.000 3.000 -FDE CHA C1A C2A 117.000 3.000 -FDE FE NC C1C 126.000 3.000 -FDE FE NC C4C 126.000 3.000 -FDE C1C NC C4C 108.000 3.000 -FDE NC C1C CHC 108.000 3.000 -FDE NC C1C C2C 108.000 3.000 -FDE CHC C1C C2C 108.000 3.000 -FDE C1C CHC HHC 120.000 3.000 -FDE C1C CHC C4B 120.000 3.000 -FDE HHC CHC C4B 120.000 3.000 -FDE CHC C4B C3B 117.000 3.000 -FDE CHC C4B NB 108.000 3.000 -FDE C3B C4B NB 108.000 3.000 -FDE C4B C3B CME 126.000 3.000 -FDE C4B C3B C2B 108.000 3.000 -FDE CME C3B C2B 108.000 3.000 -FDE C3B CME HME3 109.470 3.000 -FDE C3B CME HME2 109.470 3.000 -FDE C3B CME HME1 109.470 3.000 -FDE HME3 CME HME2 109.470 3.000 -FDE HME3 CME HME1 109.470 3.000 -FDE HME2 CME HME1 109.470 3.000 -FDE C3B C2B H2B 126.000 3.000 -FDE C3B C2B C1B 108.000 3.000 -FDE H2B C2B C1B 126.000 3.000 -FDE FE NB C1B 126.000 3.000 -FDE FE NB C4B 126.000 3.000 -FDE C1B NB C4B 108.000 3.000 -FDE NB C1B CHB 108.000 3.000 -FDE NB C1B C2B 108.000 3.000 -FDE CHB C1B C2B 108.000 3.000 -FDE C1B CHB HHB 120.000 3.000 -FDE C1B CHB C4A 120.000 3.000 -FDE HHB CHB C4A 120.000 3.000 -FDE CHB C4A C3A 117.000 3.000 -FDE CHB C4A NA 108.000 3.000 -FDE C3A C4A NA 108.000 3.000 -FDE C4A C3A CMA 126.000 3.000 -FDE C4A C3A C2A 108.000 3.000 -FDE CMA C3A C2A 126.000 3.000 -FDE C3A CMA HMA3 109.470 3.000 -FDE C3A CMA HMA2 109.470 3.000 -FDE C3A CMA HMA1 109.470 3.000 -FDE HMA3 CMA HMA2 109.470 3.000 -FDE HMA3 CMA HMA1 109.470 3.000 -FDE HMA2 CMA HMA1 109.470 3.000 -FDE C3A C2A CAA 126.000 3.000 -FDE C3A C2A C1A 108.000 3.000 -FDE CAA C2A C1A 126.000 3.000 -FDE C2A CAA HAA1 109.470 3.000 -FDE C2A CAA HAA2 109.470 3.000 -FDE C2A CAA CBA 109.470 3.000 -FDE HAA1 CAA HAA2 107.900 3.000 -FDE HAA1 CAA CBA 109.470 3.000 -FDE HAA2 CAA CBA 109.470 3.000 -FDE CAA CBA HBA1 109.470 3.000 -FDE CAA CBA HBA2 109.470 3.000 -FDE CAA CBA CGA 109.470 3.000 -FDE HBA1 CBA HBA2 107.900 3.000 -FDE HBA1 CBA CGA 109.470 3.000 -FDE HBA2 CBA CGA 109.470 3.000 -FDE CBA CGA O1A 118.500 3.000 -FDE CBA CGA O2A 118.500 3.000 -FDE O1A CGA O2A 123.000 3.000 +FDE C1A CHA C4D 124.237 3.00 +FDE C1A CHA HHA 117.882 3.00 +FDE C4D CHA HHA 117.882 3.00 +FDE CHA C1A C2A 128.506 3.00 +FDE CHA C1A NA 122.751 3.00 +FDE C2A C1A NA 108.743 1.50 +FDE C1A C2A CAA 125.377 3.00 +FDE C1A C2A C3A 108.632 3.00 +FDE CAA C2A C3A 125.990 1.50 +FDE C2A CAA CBA 113.932 3.00 +FDE C2A CAA HAA1 109.001 1.50 +FDE C2A CAA HAA2 109.001 1.50 +FDE CBA CAA HAA1 108.631 1.50 +FDE CBA CAA HAA2 108.631 1.50 +FDE HAA1 CAA HAA2 107.419 2.31 +FDE CAA CBA CGA 114.716 3.00 +FDE CAA CBA HBA1 108.790 1.50 +FDE CAA CBA HBA2 108.790 1.50 +FDE CGA CBA HBA1 108.586 1.50 +FDE CGA CBA HBA2 108.586 1.50 +FDE HBA1 CBA HBA2 107.505 1.50 +FDE CBA CGA O1A 117.968 3.00 +FDE CBA CGA O2A 117.968 3.00 +FDE O1A CGA O2A 124.063 1.82 +FDE C2A C3A CMA 124.744 3.00 +FDE C2A C3A C4A 108.632 3.00 +FDE CMA C3A C4A 126.624 1.50 +FDE C3A CMA HMA1 109.572 1.50 +FDE C3A CMA HMA2 109.572 1.50 +FDE C3A CMA HMA3 109.572 1.50 +FDE HMA1 CMA HMA2 109.322 1.87 +FDE HMA1 CMA HMA3 109.322 1.87 +FDE HMA2 CMA HMA3 109.322 1.87 +FDE C3A C4A NA 108.743 1.50 +FDE C3A C4A CHB 128.506 3.00 +FDE NA C4A CHB 122.751 3.00 +FDE C1A NA C4A 105.249 3.00 +FDE C4A CHB C1B 124.237 3.00 +FDE C4A CHB HHB 117.882 3.00 +FDE C1B CHB HHB 117.882 3.00 +FDE CHB C1B C2B 128.453 3.00 +FDE CHB C1B NB 122.264 3.00 +FDE C2B C1B NB 109.282 2.03 +FDE C1B C2B C3B 107.359 3.00 +FDE C1B C2B H2B 127.148 1.50 +FDE C3B C2B H2B 125.493 1.50 +FDE C2B C3B CME 123.836 3.00 +FDE C2B C3B C4B 108.602 3.00 +FDE CME C3B C4B 127.562 1.50 +FDE C3B CME HME1 109.464 1.50 +FDE C3B CME HME2 109.464 1.50 +FDE C3B CME HME3 109.464 1.50 +FDE HME1 CME HME2 109.322 1.87 +FDE HME1 CME HME3 109.322 1.87 +FDE HME2 CME HME3 109.322 1.87 +FDE C3B C4B NB 109.126 1.50 +FDE C3B C4B CHC 128.314 3.00 +FDE NB C4B CHC 122.560 3.00 +FDE C1B NB C4B 105.631 3.00 +FDE C4B CHC C1C 124.237 3.00 +FDE C4B CHC HHC 117.882 3.00 +FDE C1C CHC HHC 117.882 3.00 +FDE CHC C1C C2C 128.453 3.00 +FDE CHC C1C NC 122.264 3.00 +FDE C2C C1C NC 109.282 2.03 +FDE C1C C2C C3C 107.359 3.00 +FDE C1C C2C H2C 127.148 1.50 +FDE C3C C2C H2C 125.493 1.50 +FDE C2C C3C CMF 123.836 3.00 +FDE C2C C3C C4C 108.602 3.00 +FDE CMF C3C C4C 127.562 1.50 +FDE C3C CMF HMF1 109.464 1.50 +FDE C3C CMF HMF2 109.464 1.50 +FDE C3C CMF HMF3 109.464 1.50 +FDE HMF1 CMF HMF2 109.322 1.87 +FDE HMF1 CMF HMF3 109.322 1.87 +FDE HMF2 CMF HMF3 109.322 1.87 +FDE C3C C4C NC 109.126 1.50 +FDE C3C C4C CHD 128.314 3.00 +FDE NC C4C CHD 122.560 3.00 +FDE C1C NC C4C 105.631 3.00 +FDE C4C CHD C1D 124.237 3.00 +FDE C4C CHD HHD 117.882 3.00 +FDE C1D CHD HHD 117.882 3.00 +FDE CHD C1D C2D 128.506 3.00 +FDE CHD C1D ND 122.751 3.00 +FDE C2D C1D ND 108.743 1.50 +FDE C1D C2D CMD 126.624 1.50 +FDE C1D C2D C3D 108.632 3.00 +FDE CMD C2D C3D 124.744 3.00 +FDE C2D CMD HMD1 109.572 1.50 +FDE C2D CMD HMD2 109.572 1.50 +FDE C2D CMD HMD3 109.572 1.50 +FDE HMD1 CMD HMD2 109.322 1.87 +FDE HMD1 CMD HMD3 109.322 1.87 +FDE HMD2 CMD HMD3 109.322 1.87 +FDE C2D C3D CAD 125.990 1.50 +FDE C2D C3D C4D 108.632 3.00 +FDE CAD C3D C4D 125.377 3.00 +FDE C3D CAD CBD 113.932 3.00 +FDE C3D CAD HAD1 109.001 1.50 +FDE C3D CAD HAD2 109.001 1.50 +FDE CBD CAD HAD1 108.631 1.50 +FDE CBD CAD HAD2 108.631 1.50 +FDE HAD1 CAD HAD2 107.419 2.31 +FDE CAD CBD CGD 114.716 3.00 +FDE CAD CBD HBD1 108.790 1.50 +FDE CAD CBD HBD2 108.790 1.50 +FDE CGD CBD HBD1 108.586 1.50 +FDE CGD CBD HBD2 108.586 1.50 +FDE HBD1 CBD HBD2 107.505 1.50 +FDE CBD CGD O1D 117.968 3.00 +FDE CBD CGD O2D 117.968 3.00 +FDE O1D CGD O2D 124.063 1.82 +FDE CHA C4D C3D 128.506 3.00 +FDE CHA C4D ND 122.751 3.00 +FDE C3D C4D ND 108.743 1.50 +FDE C1D ND C4D 105.249 3.00 +FDE ND FE NA 90.104 6.049 +FDE ND FE NB 180.0 9.329 +FDE ND FE NC 90.104 6.049 +FDE NA FE NB 90.104 6.049 +FDE NA FE NC 180.0 9.329 +FDE NB FE NC 90.104 6.049 loop_ _chem_comp_tor.comp_id @@ -397,133 +461,170 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FDE var_1 O2D CGD CBD CAD -80.760 20.000 3 -FDE var_2 CGD CBD CAD C3D -178.038 20.000 3 -FDE var_3 CBD CAD C3D C4D -69.434 20.000 2 -FDE CONST_1 CAD C3D C2D CMD 0.000 0.000 0 -FDE var_4 C3D C2D CMD HMD1 177.590 20.000 1 -FDE CONST_2 CAD C3D C4D ND 180.000 0.000 0 -FDE var_5 C3D C4D CHA C1A 180.000 20.000 1 -FDE var_6 C4D CHA C1A NA 0.000 20.000 1 -FDE CONST_3 C3D C4D ND FE 180.000 0.000 0 -FDE CONST_4 C4D ND C1D CHD 180.000 0.000 0 -FDE CONST_5 ND C1D C2D C3D 0.000 0.000 0 -FDE var_7 ND C1D CHD C4C 0.000 20.000 1 -FDE var_8 C1D CHD C4C C3C 180.000 20.000 1 -FDE CONST_6 CHD C4C NC FE 0.000 0.000 0 -FDE CONST_7 CHD C4C C3C C2C 180.000 0.000 0 -FDE var_9 C4C C3C CMF HMF1 -170.057 20.000 1 -FDE CONST_8 C4C C3C C2C C1C 0.000 0.000 0 -FDE var_10 C4D ND FE NA 0.000 20.000 1 -FDE var_11 C1A NA FE ND 0.000 20.000 1 -FDE var_12 FE NA C1A CHA 0.000 20.000 1 -FDE CONST_9 NA C1A C2A C3A 0.000 0.000 0 -FDE var_13 C4C NC FE ND 0.000 20.000 1 -FDE CONST_10 FE NC C1C CHC 0.000 0.000 0 -FDE CONST_11 NC C1C C2C C3C 0.000 0.000 0 -FDE var_14 NC C1C CHC C4B 0.000 20.000 1 -FDE var_15 C1C CHC C4B C3B 180.000 20.000 1 -FDE CONST_12 CHC C4B NB FE 0.000 0.000 0 -FDE CONST_13 CHC C4B C3B C2B 180.000 0.000 0 -FDE var_16 C4B C3B CME HME1 144.265 20.000 1 -FDE CONST_14 C4B C3B C2B C1B 0.000 0.000 0 -FDE var_17 C1B NB FE NA 0.000 20.000 1 -FDE CONST_15 FE NB C1B CHB 0.000 0.000 0 -FDE CONST_16 NB C1B C2B C3B 0.000 0.000 0 -FDE var_18 NB C1B CHB C4A 0.000 20.000 1 -FDE var_19 C1B CHB C4A C3A 180.000 20.000 1 -FDE var_20 CHB C4A NA FE 0.000 20.000 1 -FDE CONST_17 CHB C4A C3A C2A 180.000 0.000 0 -FDE var_21 C4A C3A CMA HMA1 -53.236 20.000 1 -FDE CONST_18 C4A C3A C2A CAA 180.000 0.000 0 -FDE var_22 C3A C2A CAA CBA 71.058 20.000 2 -FDE var_23 C2A CAA CBA CGA 177.546 20.000 3 -FDE var_24 CAA CBA CGA O2A 155.906 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FDE chir_01 NA C1A C4A FE positiv -FDE chir_02 FE ND NB NA cross2 +FDE sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +FDE sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +FDE sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +FDE sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +FDE const_13 C3A C4A NA C1A 0.000 0.0 1 +FDE sp2_sp2_67 C3A C4A CHB C1B 180.000 5.0 2 +FDE sp2_sp2_70 NA C4A CHB HHB 180.000 5.0 2 +FDE sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 +FDE sp2_sp2_74 NB C1B CHB HHB 180.000 5.0 2 +FDE const_15 NB C1B C2B C3B 0.000 0.0 1 +FDE const_18 CHB C1B C2B H2B 0.000 0.0 1 +FDE const_75 C2B C1B NB C4B 0.000 0.0 1 +FDE const_19 C1B C2B C3B C4B 0.000 0.0 1 +FDE const_22 H2B C2B C3B CME 0.000 0.0 1 +FDE sp2_sp3_19 C2B C3B CME HME1 150.000 20.0 6 +FDE const_23 C2B C3B C4B NB 0.000 0.0 1 +FDE const_26 CME C3B C4B CHC 0.000 0.0 1 +FDE const_27 C3B C4B NB C1B 0.000 0.0 1 +FDE sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 +FDE sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 +FDE sp2_sp2_81 C2C C1C CHC C4B 180.000 5.0 2 +FDE sp2_sp2_84 NC C1C CHC HHC 180.000 5.0 2 +FDE const_65 C2A C1A NA C4A 0.000 0.0 1 +FDE const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +FDE const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +FDE const_29 NC C1C C2C C3C 0.000 0.0 1 +FDE const_32 CHC C1C C2C H2C 0.000 0.0 1 +FDE const_85 C2C C1C NC C4C 0.000 0.0 1 +FDE const_33 C1C C2C C3C C4C 0.000 0.0 1 +FDE const_36 H2C C2C C3C CMF 0.000 0.0 1 +FDE sp2_sp3_25 C2C C3C CMF HMF1 150.000 20.0 6 +FDE const_37 C2C C3C C4C NC 0.000 0.0 1 +FDE const_40 CMF C3C C4C CHD 0.000 0.0 1 +FDE const_41 C3C C4C NC C1C 0.000 0.0 1 +FDE sp2_sp2_87 C3C C4C CHD C1D 180.000 5.0 2 +FDE sp2_sp2_90 NC C4C CHD HHD 180.000 5.0 2 +FDE sp2_sp2_91 C2D C1D CHD C4C 180.000 5.0 2 +FDE sp2_sp2_94 ND C1D CHD HHD 180.000 5.0 2 +FDE const_43 ND C1D C2D C3D 0.000 0.0 1 +FDE const_46 CHD C1D C2D CMD 0.000 0.0 1 +FDE const_95 C2D C1D ND C4D 0.000 0.0 1 +FDE sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +FDE const_47 C1D C2D C3D C4D 0.000 0.0 1 +FDE const_50 CMD C2D C3D CAD 0.000 0.0 1 +FDE sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +FDE const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +FDE const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +FDE sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +FDE const_51 C2D C3D C4D ND 0.000 0.0 1 +FDE const_54 CAD C3D C4D CHA 0.000 0.0 1 +FDE sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +FDE sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +FDE const_55 C3D C4D ND C1D 0.000 0.0 1 +FDE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +FDE sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +FDE const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +FDE const_12 CMA C3A C4A CHB 0.000 0.0 1 +FDE sp2_sp3_13 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FDE plan-1 CHA 0.020 -FDE plan-1 C1A 0.020 -FDE plan-1 C4D 0.020 -FDE plan-1 HHA 0.020 -FDE plan-2 C1A 0.020 -FDE plan-2 CHA 0.020 -FDE plan-2 C2A 0.020 -FDE plan-2 NA 0.020 -FDE plan-2 C3A 0.020 -FDE plan-2 C4A 0.020 -FDE plan-2 CAA 0.020 -FDE plan-2 CMA 0.020 -FDE plan-2 CHB 0.020 -FDE plan-2 HHA 0.020 -FDE plan-2 HHB 0.020 -FDE plan-3 CGA 0.020 -FDE plan-3 CBA 0.020 -FDE plan-3 O1A 0.020 -FDE plan-3 O2A 0.020 -FDE plan-4 CHB 0.020 -FDE plan-4 C4A 0.020 -FDE plan-4 C1B 0.020 -FDE plan-4 HHB 0.020 -FDE plan-5 C1B 0.020 -FDE plan-5 CHB 0.020 -FDE plan-5 C2B 0.020 -FDE plan-5 NB 0.020 -FDE plan-5 C3B 0.020 -FDE plan-5 C4B 0.020 -FDE plan-5 H2B 0.020 -FDE plan-5 CME 0.020 -FDE plan-5 CHC 0.020 -FDE plan-5 FE 0.020 -FDE plan-5 HHB 0.020 -FDE plan-5 HHC 0.020 -FDE plan-6 CHC 0.020 -FDE plan-6 C4B 0.020 -FDE plan-6 C1C 0.020 -FDE plan-6 HHC 0.020 -FDE plan-7 C1C 0.020 -FDE plan-7 CHC 0.020 -FDE plan-7 C2C 0.020 -FDE plan-7 NC 0.020 -FDE plan-7 C3C 0.020 -FDE plan-7 C4C 0.020 -FDE plan-7 H2C 0.020 -FDE plan-7 CMF 0.020 -FDE plan-7 CHD 0.020 -FDE plan-7 FE 0.020 -FDE plan-7 HHC 0.020 -FDE plan-7 HHD 0.020 -FDE plan-8 CHD 0.020 -FDE plan-8 C4C 0.020 -FDE plan-8 C1D 0.020 -FDE plan-8 HHD 0.020 -FDE plan-9 C1D 0.020 -FDE plan-9 CHD 0.020 -FDE plan-9 C2D 0.020 -FDE plan-9 ND 0.020 -FDE plan-9 C3D 0.020 -FDE plan-9 C4D 0.020 -FDE plan-9 CMD 0.020 -FDE plan-9 CAD 0.020 -FDE plan-9 CHA 0.020 -FDE plan-9 FE 0.020 -FDE plan-9 HHD 0.020 -FDE plan-9 HHA 0.020 -FDE plan-10 CGD 0.020 +FDE plan-1 C1A 0.020 +FDE plan-1 C2A 0.020 +FDE plan-1 C3A 0.020 +FDE plan-1 C4A 0.020 +FDE plan-1 CAA 0.020 +FDE plan-1 CHA 0.020 +FDE plan-1 CHB 0.020 +FDE plan-1 CMA 0.020 +FDE plan-1 NA 0.020 +FDE plan-2 C1B 0.020 +FDE plan-2 C2B 0.020 +FDE plan-2 C3B 0.020 +FDE plan-2 C4B 0.020 +FDE plan-2 CHB 0.020 +FDE plan-2 CHC 0.020 +FDE plan-2 CME 0.020 +FDE plan-2 H2B 0.020 +FDE plan-2 NB 0.020 +FDE plan-3 C1C 0.020 +FDE plan-3 C2C 0.020 +FDE plan-3 C3C 0.020 +FDE plan-3 C4C 0.020 +FDE plan-3 CHC 0.020 +FDE plan-3 CHD 0.020 +FDE plan-3 CMF 0.020 +FDE plan-3 H2C 0.020 +FDE plan-3 NC 0.020 +FDE plan-4 C1D 0.020 +FDE plan-4 C2D 0.020 +FDE plan-4 C3D 0.020 +FDE plan-4 C4D 0.020 +FDE plan-4 CAD 0.020 +FDE plan-4 CHA 0.020 +FDE plan-4 CHD 0.020 +FDE plan-4 CMD 0.020 +FDE plan-4 ND 0.020 +FDE plan-5 C1A 0.020 +FDE plan-5 C4D 0.020 +FDE plan-5 CHA 0.020 +FDE plan-5 HHA 0.020 +FDE plan-6 CBA 0.020 +FDE plan-6 CGA 0.020 +FDE plan-6 O1A 0.020 +FDE plan-6 O2A 0.020 +FDE plan-7 C1B 0.020 +FDE plan-7 C4A 0.020 +FDE plan-7 CHB 0.020 +FDE plan-7 HHB 0.020 +FDE plan-8 C1C 0.020 +FDE plan-8 C4B 0.020 +FDE plan-8 CHC 0.020 +FDE plan-8 HHC 0.020 +FDE plan-9 C1D 0.020 +FDE plan-9 C4C 0.020 +FDE plan-9 CHD 0.020 +FDE plan-9 HHD 0.020 FDE plan-10 CBD 0.020 +FDE plan-10 CGD 0.020 FDE plan-10 O1D 0.020 FDE plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FDE ring-1 C1A YES +FDE ring-1 C2A YES +FDE ring-1 C3A YES +FDE ring-1 C4A YES +FDE ring-1 NA YES +FDE ring-2 C1B YES +FDE ring-2 C2B YES +FDE ring-2 C3B YES +FDE ring-2 C4B YES +FDE ring-2 NB YES +FDE ring-3 C1C YES +FDE ring-3 C2C YES +FDE ring-3 C3C YES +FDE ring-3 C4C YES +FDE ring-3 NC YES +FDE ring-4 C1D YES +FDE ring-4 C2D YES +FDE ring-4 C3D YES +FDE ring-4 C4D YES +FDE ring-4 ND YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FDE acedrg 287 "dictionary generator" +FDE acedrg_database 12 "data source" +FDE rdkit 2019.09.1 "Chemoinformatics tool" +FDE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FDE servalcat 0.4.62 'optimization tool' diff --git a/f/FE9.cif b/f/FE9.cif index 90b08e9c74..ab54868a0c 100644 --- a/f/FE9.cif +++ b/f/FE9.cif @@ -7,164 +7,222 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FE9 FE9 'iron-guanylyl pyridinol cofactor ' NON-POLYMER 66 43 . +FE9 FE9 "iron-guanylyl pyridinol cofactor" NON-POLYMER 60 40 . data_comp_FE9 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FE9 O2 O O 0 -5.500 -22.093 -29.162 -FE9 FE FE FE 2.000 -7.454 -21.465 -27.091 -FE9 C1F C C 0.000 -8.472 -22.740 -27.937 -FE9 O1F O O 1.000 -9.135 -23.572 -28.469 -FE9 C2F C C 0.000 -7.741 -22.204 -25.416 -FE9 O2F O O 1.000 -7.954 -22.678 -24.330 -FE9 C8 C CR5 0.000 -8.767 -19.999 -27.337 -FE9 O18 O O 0.000 -9.575 -20.002 -26.165 -FE9 C7 C CH2 0.000 -8.901 -19.039 -28.461 -FE9 C6 C CR56 0.000 -7.809 -19.540 -29.360 -FE9 N1 N N 0.000 -7.118 -20.595 -28.934 -FE9 C5 C CR6 0.000 -7.575 -18.924 -30.583 -FE9 C5M C CH3 0.000 -8.394 -17.729 -31.023 -FE9 C4 C CR6 0.000 -6.568 -19.413 -31.385 -FE9 C3 C CR6 0.000 -5.797 -20.508 -30.928 -FE9 C3M C CH3 0.000 -4.672 -21.114 -31.736 -FE9 C2 C CR6 0.000 -6.152 -21.039 -29.683 -FE9 O3P O O2 0.000 -6.327 -18.795 -32.584 -FE9 P1 P P 0.000 -6.721 -19.402 -34.019 -FE9 O1P O O 0.000 -5.601 -19.114 -35.020 -FE9 O2P O O2 0.000 -7.240 -20.823 -33.863 -FE9 O5' O O2 0.000 -8.018 -18.512 -34.299 -FE9 C5' C CH2 0.000 -7.896 -17.144 -34.708 -FE9 C4' C CH2 0.000 -8.850 -16.936 -35.885 -FE9 O4' O O2 0.000 -9.034 -15.548 -36.125 -FE9 C1' C CH2 0.000 -9.271 -15.379 -37.518 -FE9 C2' C CH2 0.000 -8.294 -16.337 -38.152 -FE9 O2' O O2 0.000 -8.782 -16.668 -39.452 -FE9 C3' C CH2 0.000 -8.336 -17.504 -37.188 -FE9 O3' O O2 0.000 -9.345 -18.422 -37.597 -FE9 N9A N N 0.000 -9.141 -13.953 -37.915 -FE9 C4A C CR56 0.000 -10.179 -13.128 -38.051 -FE9 N3A N N 0.000 -11.523 -13.294 -37.920 -FE9 C2A C CR6 0.000 -12.391 -12.295 -38.153 -FE9 N2A N NH2 0.000 -13.724 -12.554 -37.998 -FE9 N1A N NH2 0.000 -11.937 -11.062 -38.509 -FE9 C6A C CR6 0.000 -10.595 -10.839 -38.647 -FE9 O6A O O 0.000 -10.117 -9.608 -38.995 -FE9 C5A C CR56 0.000 -9.688 -11.887 -38.426 -FE9 N7A N N 0.000 -8.349 -12.002 -38.487 -FE9 C8A C CR15 0.000 -8.019 -13.267 -38.169 -FE9 H8 H H 0.000 -8.721 -18.003 -28.137 -FE9 H9 H H 0.000 -9.143 -17.493 -30.252 -FE9 H10 H H 0.000 -7.731 -16.863 -31.167 -FE9 H11 H H 0.000 -8.904 -17.962 -31.970 -FE9 H12 H H 0.000 -4.225 -21.948 -31.175 -FE9 H13 H H 0.000 -5.067 -21.486 -32.693 -FE9 H14 H H 0.000 -3.905 -20.349 -31.928 -FE9 H15 H H 0.000 -6.768 -21.400 -34.452 -FE9 H16 H H 0.000 -6.862 -16.935 -35.020 -FE9 H17 H H 0.000 -8.171 -16.477 -33.878 -FE9 H18 H H 0.000 -9.813 -17.410 -35.645 -FE9 H19 H H 0.000 -10.290 -15.717 -37.758 -FE9 H20 H H 0.000 -7.286 -15.899 -38.189 -FE9 H21 H H 0.000 -8.181 -17.272 -39.872 -FE9 H22 H H 0.000 -7.347 -17.971 -37.069 -FE9 H23 H H 0.000 -9.372 -19.154 -36.992 -FE9 H24 H H 0.000 -14.027 -13.465 -37.719 -FE9 H25 H H 0.000 -14.396 -11.832 -38.164 -FE9 H26 H H 0.000 -12.586 -10.318 -38.670 -FE9 H27 H H 0.000 -7.015 -13.664 -38.126 -FE9 H1 H H 0.000 -9.889 -19.107 -28.941 -FE9 O1 O O2 0.000 0.840 0.394 0.783 -FE9 S1 S S2 0.000 0.798 0.912 0.198 -FE9 HS1 H H 0.000 0.335 0.768 0.278 -FE9 H2 H H 0.000 0.554 0.477 0.629 +FE9 FE FE FE FE 4.00 -7.546 -21.067 -27.161 +FE9 O2 O2 O O 0 -4.676 -21.271 -28.812 +FE9 C1F C1F C C -1 -7.144 -22.787 -27.326 +FE9 O1F O1F O OC 1 -6.875 -24.005 -27.420 +FE9 C2F C2F C C -1 -8.140 -21.350 -25.516 +FE9 O2F O2F O OC 1 -8.583 -21.560 -24.366 +FE9 C8 C8 C CSP -1 -9.153 -21.282 -27.889 +FE9 O18 O18 O O 0 -10.012 -22.128 -27.656 +FE9 C7 C7 C CH2 0 -9.185 -20.247 -28.916 +FE9 C6 C6 C CR6 0 -7.847 -20.069 -29.584 +FE9 N1 N1 N NRD6 -1 -6.852 -20.715 -28.951 +FE9 C5 C5 C CR6 0 -7.645 -19.310 -30.749 +FE9 C5M C5M C CH3 0 -8.778 -18.588 -31.431 +FE9 C4 C4 C CR6 0 -6.340 -19.231 -31.258 +FE9 C3 C3 C CR6 0 -5.283 -19.889 -30.622 +FE9 C3M C3M C CH3 0 -3.866 -19.833 -31.137 +FE9 C2 C2 C CR6 0 -5.577 -20.653 -29.430 +FE9 O3P O3P O O 0 -6.088 -18.487 -32.427 +FE9 P1 P1 P P 0 -6.020 -19.119 -33.920 +FE9 O1P O1P O O 0 -4.873 -18.531 -34.633 +FE9 O2P O2P O OP -1 -6.029 -20.589 -33.823 +FE9 "O5'" O5' O O2 0 -7.453 -18.663 -34.615 +FE9 "C5'" C5' C CH2 0 -7.615 -17.310 -35.098 +FE9 "C4'" C4' C CH1 0 -9.083 -17.013 -35.321 +FE9 "O4'" O4' O O2 0 -9.236 -15.602 -35.586 +FE9 "C1'" C1' C CH1 0 -9.951 -15.375 -36.795 +FE9 "C2'" C2' C CH1 0 -9.847 -16.673 -37.598 +FE9 "O2'" O2' O OH1 0 -10.972 -16.789 -38.446 +FE9 "C3'" C3' C CH1 0 -9.770 -17.740 -36.493 +FE9 "O3'" O3' O OH1 0 -11.062 -18.208 -36.118 +FE9 N9A N9A N NR5 0 -9.369 -14.213 -37.471 +FE9 C4A C4A C CR56 0 -10.047 -13.158 -38.058 +FE9 N3A N3A N NRD6 0 -11.392 -13.005 -38.117 +FE9 C2A C2A C CR6 0 -11.747 -11.886 -38.747 +FE9 N2A N2A N NH2 0 -13.053 -11.590 -38.888 +FE9 N1A N1A N NR16 0 -10.840 -10.994 -39.273 +FE9 C6A C6A C CR6 0 -9.454 -11.131 -39.224 +FE9 O6A O6A O O 0 -8.723 -10.267 -39.731 +FE9 C5A C5A C CR56 0 -9.072 -12.321 -38.555 +FE9 N7A N7A N NRD5 0 -7.804 -12.825 -38.293 +FE9 C8A C8A C CR15 0 -8.035 -13.943 -37.650 +FE9 H8 H8 H H 0 -9.862 -20.519 -29.571 +FE9 H1 H1 H H 0 -9.467 -19.399 -28.511 +FE9 H9 H9 H H 0 -9.464 -19.224 -31.699 +FE9 H10 H10 H H 0 -8.464 -18.121 -32.219 +FE9 H11 H11 H H 0 -9.168 -17.937 -30.823 +FE9 H12 H12 H H 0 -3.242 -19.859 -30.392 +FE9 H13 H13 H H 0 -3.726 -19.010 -31.633 +FE9 H14 H14 H H 0 -3.702 -20.592 -31.721 +FE9 H16 H16 H H 0 -7.247 -16.672 -34.435 +FE9 H17 H17 H H 0 -7.117 -17.194 -35.949 +FE9 H18 H18 H H 0 -9.567 -17.234 -34.485 +FE9 H19 H19 H H 0 -10.927 -15.190 -36.581 +FE9 H20 H20 H H 0 -9.011 -16.671 -38.131 +FE9 H21 H21 H H 0 -10.877 -17.439 -38.971 +FE9 H22 H22 H H 0 -9.223 -18.506 -36.807 +FE9 H23 H23 H H 0 -11.003 -18.887 -35.624 +FE9 H24 H24 H H 0 -13.658 -12.137 -38.564 +FE9 H25 H25 H H 0 -13.312 -10.858 -39.299 +FE9 H26 H26 H H 0 -11.154 -10.265 -39.682 +FE9 H27 H27 H H 0 -7.352 -14.513 -37.340 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FE9 O2 O(C[6a]C[6a]N[6a]) +FE9 C1F C(O) +FE9 O1F O(C) +FE9 C2F C(O) +FE9 O2F O(C) +FE9 C8 C(CC[6a]HH)(O) +FE9 O18 O(CC) +FE9 C7 C(C[6a]C[6a]N[6a])(CO)(H)2 +FE9 C6 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,1|O<1>,1|O<2>} +FE9 N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]O){1|C<3>,2|C<4>} +FE9 C5 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CH3){1|C<3>,1|C<4>} +FE9 C5M C(C[6a]C[6a]2)(H)3 +FE9 C4 C[6a](C[6a]C[6a]C)2(OP){1|C<4>,1|N<2>,1|O<1>} +FE9 C3 C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>} +FE9 C3M C(C[6a]C[6a]2)(H)3 +FE9 C2 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>} +FE9 O3P O(C[6a]C[6a]2)(PO3) +FE9 P1 P(OC[6a])(OC)(O)2 +FE9 O1P O(PO3) +FE9 O2P O(PO3) +FE9 "O5'" O(CC[5]HH)(PO3) +FE9 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +FE9 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +FE9 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +FE9 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +FE9 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +FE9 "O2'" O(C[5]C[5]2H)(H) +FE9 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +FE9 "O3'" O(C[5]C[5]2H)(H) +FE9 N9A N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +FE9 C4A C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +FE9 N3A N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +FE9 C2A C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +FE9 N2A N(C[6a]N[6a]2)(H)2 +FE9 N1A N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +FE9 C6A C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +FE9 O6A O(C[6a]C[5a,6a]N[6a]) +FE9 C5A C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +FE9 N7A N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +FE9 C8A C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +FE9 H8 H(CC[6a]CH) +FE9 H1 H(CC[6a]CH) +FE9 H9 H(CC[6a]HH) +FE9 H10 H(CC[6a]HH) +FE9 H11 H(CC[6a]HH) +FE9 H12 H(CC[6a]HH) +FE9 H13 H(CC[6a]HH) +FE9 H14 H(CC[6a]HH) +FE9 H16 H(CC[5]HO) +FE9 H17 H(CC[5]HO) +FE9 H18 H(C[5]C[5]O[5]C) +FE9 H19 H(C[5]N[5a]C[5]O[5]) +FE9 H20 H(C[5]C[5]2O) +FE9 H21 H(OC[5]) +FE9 H22 H(C[5]C[5]2O) +FE9 H23 H(OC[5]) +FE9 H24 H(NC[6a]H) +FE9 H25 H(NC[6a]H) +FE9 H26 H(N[6a]C[6a]2) +FE9 H27 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FE9 O2' C2' SING 1.409 0.010 1.409 0.010 -FE9 O6A C6A DOUB 1.232 0.014 1.232 0.014 -FE9 C6A N1A SING 1.395 0.015 1.395 0.015 -FE9 C6A C5A SING 1.419 0.017 1.419 0.017 -FE9 N1A C2A SING 1.368 0.014 1.368 0.014 -FE9 N7A C5A SING 1.390 0.010 1.390 0.010 -FE9 N7A C8A DOUB 1.311 0.010 1.311 0.010 -FE9 C5A C4A DOUB 1.379 0.010 1.379 0.010 -FE9 C8A N9A SING 1.373 0.010 1.373 0.010 -FE9 C2A N2A SING 1.324 0.018 1.324 0.018 -FE9 C2A N3A DOUB 1.325 0.016 1.325 0.016 -FE9 C2' C1' SING 1.531 0.010 1.531 0.010 -FE9 C2' C3' SING 1.530 0.010 1.530 0.010 -FE9 C4A N3A SING 1.345 0.012 1.345 0.012 -FE9 C4A N9A SING 1.372 0.010 1.372 0.010 -FE9 N9A C1' SING 1.460 0.011 1.460 0.011 -FE9 O3' C3' SING 1.418 0.010 1.418 0.010 -FE9 C1' O4' SING 1.413 0.010 1.413 0.010 -FE9 C3' C4' SING 1.525 0.014 1.525 0.014 -FE9 O4' C4' SING 1.445 0.012 1.445 0.012 -FE9 C4' C5' SING 1.509 0.018 1.509 0.018 -FE9 O1P P1 DOUB 1.483 0.010 1.483 0.010 -FE9 C5' O5' SING 1.442 0.011 1.442 0.011 -FE9 O5' P1 SING 1.568 0.011 1.568 0.011 -FE9 P1 O2P SING 1.519 0.020 1.519 0.020 -FE9 P1 O3P SING 1.593 0.020 1.593 0.020 -FE9 O3P C4 SING 1.410 0.011 1.410 0.011 -FE9 C3M C3 SING 1.507 0.020 1.507 0.020 -FE9 C4 C3 DOUB 1.398 0.015 1.398 0.015 -FE9 C4 C5 SING 1.398 0.015 1.398 0.015 -FE9 C5M C5 SING 1.505 0.014 1.505 0.014 -FE9 C3 C2 SING 1.385 0.017 1.385 0.017 -FE9 C5 C6 DOUB 1.391 0.010 1.391 0.010 -FE9 C2 O2 DOUB 1.228 0.020 1.228 0.020 -FE9 C2 N1 SING 1.339 0.019 1.339 0.019 -FE9 C6 N1 SING 1.347 0.013 1.347 0.013 -FE9 C6 C7 SING 1.502 0.013 1.502 0.013 -FE9 N1 FE SING 2.045 0.020 2.045 0.020 -FE9 O1F C1F TRIP 1.137 0.020 1.137 0.020 -FE9 C7 C8 SING 1.512 0.020 1.512 0.020 -FE9 C1F FE SING 1.788 0.020 1.788 0.020 -FE9 C8 FE SING 1.970 0.020 1.970 0.020 -FE9 C8 O18 DOUB 1.220 0.020 1.220 0.020 -FE9 FE C2F SING 1.788 0.020 1.788 0.020 -FE9 C2F O2F TRIP 1.137 0.020 1.137 0.020 -FE9 C7 H8 SING 1.089 0.010 0.989 0.005 -FE9 C5M H9 SING 1.089 0.010 0.989 0.005 -FE9 C5M H10 SING 1.089 0.010 0.989 0.005 -FE9 C5M H11 SING 1.089 0.010 0.989 0.005 -FE9 C3M H12 SING 1.089 0.010 0.989 0.005 -FE9 C3M H13 SING 1.089 0.010 0.989 0.005 -FE9 C3M H14 SING 1.089 0.010 0.989 0.005 -FE9 O2P H15 SING 0.970 0.012 0.839 0.014 -FE9 C5' H16 SING 1.089 0.010 0.989 0.005 -FE9 C5' H17 SING 1.089 0.010 0.989 0.005 -FE9 C4' H18 SING 1.089 0.010 0.989 0.005 -FE9 C1' H19 SING 1.089 0.010 0.989 0.005 -FE9 C2' H20 SING 1.089 0.010 0.989 0.005 -FE9 O2' H21 SING 0.970 0.012 0.839 0.014 -FE9 C3' H22 SING 1.089 0.010 0.989 0.005 -FE9 O3' H23 SING 0.970 0.012 0.839 0.014 -FE9 N2A H24 SING 1.016 0.010 0.899 0.007 -FE9 N2A H25 SING 1.016 0.010 0.899 0.007 -FE9 N1A H26 SING 1.016 0.010 0.899 0.007 -FE9 C8A H27 SING 1.082 0.013 0.975 0.010 -FE9 C7 H1 SING 1.089 0.010 0.989 0.005 -FE9 FE O1 SING 1.992 0.011 1.992 0.011 -FE9 FE S1 SING 2.265 0.018 2.265 0.018 -FE9 S1 HS1 SING 1.338 0.010 1.171 0.208 -FE9 O1 H2 SINGLE 0.970 0.012 0.839 0.014 +FE9 N1 FE SING n 2.03 0.12 2.03 0.12 +FE9 C1F FE SING n 1.77 0.03 1.77 0.03 +FE9 C8 FE SING n 1.77 0.03 1.77 0.03 +FE9 FE C2F SING n 1.77 0.03 1.77 0.03 +FE9 "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +FE9 C6A O6A DOUBLE n 1.240 0.0104 1.240 0.0104 +FE9 N1A C6A SINGLE y 1.394 0.0120 1.394 0.0120 +FE9 C6A C5A SINGLE y 1.418 0.0111 1.418 0.0111 +FE9 C2A N1A SINGLE y 1.374 0.0124 1.374 0.0124 +FE9 C5A N7A SINGLE y 1.390 0.0100 1.390 0.0100 +FE9 N7A C8A DOUBLE y 1.311 0.0104 1.311 0.0104 +FE9 C4A C5A DOUBLE y 1.377 0.0100 1.377 0.0100 +FE9 N9A C8A SINGLE y 1.371 0.0100 1.371 0.0100 +FE9 C2A N2A SINGLE n 1.341 0.0143 1.341 0.0143 +FE9 N3A C2A DOUBLE y 1.331 0.0119 1.331 0.0119 +FE9 "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +FE9 "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +FE9 C4A N3A SINGLE y 1.355 0.0100 1.355 0.0100 +FE9 N9A C4A SINGLE y 1.383 0.0114 1.383 0.0114 +FE9 "C1'" N9A SINGLE n 1.462 0.0102 1.462 0.0102 +FE9 "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +FE9 "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +FE9 "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +FE9 "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +FE9 "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +FE9 P1 O1P DOUBLE n 1.472 0.0100 1.472 0.0100 +FE9 "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +FE9 P1 "O5'" SINGLE n 1.650 0.0200 1.650 0.0200 +FE9 P1 O2P SINGLE n 1.472 0.0100 1.472 0.0100 +FE9 O3P P1 SINGLE n 1.618 0.0100 1.618 0.0100 +FE9 C4 O3P SINGLE n 1.399 0.0166 1.399 0.0166 +FE9 C3 C3M SINGLE n 1.505 0.0100 1.505 0.0100 +FE9 C4 C3 DOUBLE y 1.395 0.0100 1.395 0.0100 +FE9 C5 C4 SINGLE y 1.397 0.0100 1.397 0.0100 +FE9 C5 C5M SINGLE n 1.501 0.0100 1.501 0.0100 +FE9 C3 C2 SINGLE y 1.448 0.0128 1.448 0.0128 +FE9 C6 C5 DOUBLE y 1.373 0.0200 1.373 0.0200 +FE9 O2 C2 DOUBLE n 1.255 0.0100 1.255 0.0100 +FE9 N1 C2 SINGLE y 1.365 0.0100 1.365 0.0100 +FE9 C6 N1 SINGLE y 1.343 0.0123 1.343 0.0123 +FE9 C7 C6 SINGLE n 1.503 0.0100 1.503 0.0100 +FE9 C1F O1F TRIPLE n 1.250 0.0200 1.250 0.0200 +FE9 C8 C7 SINGLE n 1.457 0.0199 1.457 0.0199 +FE9 C8 O18 DOUBLE n 1.225 0.0200 1.225 0.0200 +FE9 C2F O2F TRIPLE n 1.250 0.0200 1.250 0.0200 +FE9 C7 H8 SINGLE n 1.092 0.0100 0.980 0.0200 +FE9 C7 H1 SINGLE n 1.092 0.0100 0.980 0.0200 +FE9 C5M H9 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C5M H10 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C5M H11 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C3M H12 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C3M H13 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 C3M H14 SINGLE n 1.092 0.0100 0.972 0.0144 +FE9 "C5'" H16 SINGLE n 1.092 0.0100 0.991 0.0200 +FE9 "C5'" H17 SINGLE n 1.092 0.0100 0.991 0.0200 +FE9 "C4'" H18 SINGLE n 1.092 0.0100 0.990 0.0200 +FE9 "C1'" H19 SINGLE n 1.092 0.0100 1.016 0.0200 +FE9 "C2'" H20 SINGLE n 1.092 0.0100 0.991 0.0200 +FE9 "O2'" H21 SINGLE n 0.972 0.0180 0.839 0.0200 +FE9 "C3'" H22 SINGLE n 1.092 0.0100 0.991 0.0200 +FE9 "O3'" H23 SINGLE n 0.972 0.0180 0.839 0.0200 +FE9 N2A H24 SINGLE n 1.013 0.0120 0.877 0.0200 +FE9 N2A H25 SINGLE n 1.013 0.0120 0.877 0.0200 +FE9 N1A H26 SINGLE n 1.013 0.0120 0.894 0.0200 +FE9 C8A H27 SINGLE n 1.085 0.0150 0.942 0.0168 loop_ _chem_comp_angle.comp_id @@ -173,147 +231,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FE9 N1 FE C1F 90.000 3.00 -FE9 N1 FE C1F 180.000 3.00 -FE9 N1 FE C8 90.000 3.00 -FE9 N1 FE C8 180.000 3.00 -FE9 N1 FE C2F 90.000 3.00 -FE9 N1 FE C2F 180.000 3.00 -FE9 N1 FE O1 90.000 3.00 -FE9 N1 FE O1 180.000 3.00 -FE9 N1 FE S1 90.000 3.00 -FE9 N1 FE S1 180.000 3.00 -FE9 C1F FE C8 90.000 3.00 -FE9 C1F FE C8 180.000 3.00 -FE9 C1F FE C2F 90.000 3.00 -FE9 C1F FE C2F 180.000 3.00 -FE9 C1F FE O1 90.000 3.00 -FE9 C1F FE O1 180.000 3.00 -FE9 C1F FE S1 90.000 3.00 -FE9 C1F FE S1 180.000 3.00 -FE9 C8 FE C2F 90.000 3.00 -FE9 C8 FE C2F 180.000 3.00 -FE9 C8 FE O1 90.000 3.00 -FE9 C8 FE O1 180.000 3.00 -FE9 C8 FE S1 90.000 3.00 -FE9 C8 FE S1 180.000 3.00 -FE9 C2F FE O1 90.000 3.00 -FE9 C2F FE O1 180.000 3.00 -FE9 C2F FE S1 90.000 3.00 -FE9 C2F FE S1 180.000 3.00 -FE9 O1 FE S1 90.000 3.00 -FE9 O1 FE S1 180.000 3.00 -FE9 O1F C1F FE 177.068 1.91 -FE9 FE C2F O2F 177.068 1.91 -FE9 C7 C8 FE 114.316 3.00 -FE9 C7 C8 O18 121.814 3.00 -FE9 FE C8 O18 123.871 3.00 -FE9 C6 C7 C8 106.602 0.45 -FE9 C6 C7 H8 111.288 0.70 -FE9 C6 C7 H1 111.288 0.70 -FE9 C8 C7 H8 110.156 2.19 -FE9 C8 C7 H1 110.156 2.19 -FE9 H8 C7 H1 108.659 1.79 -FE9 C5 C6 N1 121.517 1.72 -FE9 C5 C6 C7 125.447 3.00 -FE9 N1 C6 C7 113.036 1.33 -FE9 C2 N1 C6 118.757 1.01 -FE9 C2 N1 FE 120.622 3.00 -FE9 C6 N1 FE 120.622 3.00 -FE9 C4 C5 C5M 120.230 1.51 -FE9 C4 C5 C6 119.341 2.09 -FE9 C5M C5 C6 120.429 0.66 -FE9 C5 C5M H9 109.645 1.03 -FE9 C5 C5M H10 109.645 1.03 -FE9 C5 C5M H11 109.645 1.03 -FE9 H9 C5M H10 109.112 2.51 -FE9 H9 C5M H11 109.112 2.51 -FE9 H10 C5M H11 109.112 2.51 -FE9 O3P C4 C3 119.854 1.55 -FE9 O3P C4 C5 119.821 1.65 -FE9 C3 C4 C5 120.325 1.16 -FE9 C3M C3 C4 120.935 1.56 -FE9 C3M C3 C2 120.551 0.89 -FE9 C4 C3 C2 118.514 0.66 -FE9 C3 C3M H12 109.624 1.03 -FE9 C3 C3M H13 109.624 1.03 -FE9 C3 C3M H14 109.624 1.03 -FE9 H12 C3M H13 109.112 2.51 -FE9 H12 C3M H14 109.112 2.51 -FE9 H13 C3M H14 109.112 2.51 -FE9 C3 C2 O2 119.054 2.40 -FE9 C3 C2 N1 121.546 1.61 -FE9 O2 C2 N1 119.400 2.32 -FE9 P1 O3P C4 123.642 2.20 -FE9 O1P P1 O5' 109.495 3.00 -FE9 O1P P1 O2P 113.349 1.39 -FE9 O1P P1 O3P 112.694 3.00 -FE9 O5' P1 O2P 108.370 3.00 -FE9 O5' P1 O3P 104.400 2.68 -FE9 O2P P1 O3P 105.290 3.00 -FE9 P1 O2P H15 111.482 3.00 -FE9 C5' O5' P1 121.608 2.56 -FE9 C4' C5' O5' 109.252 1.41 -FE9 C4' C5' H16 109.651 0.41 -FE9 C4' C5' H17 109.651 0.41 -FE9 O5' C5' H16 110.016 0.55 -FE9 O5' C5' H17 110.016 0.55 -FE9 H16 C5' H17 108.496 0.48 -FE9 C3' C4' O4' 105.653 0.91 -FE9 C3' C4' C5' 115.713 1.04 -FE9 C3' C4' H18 109.305 1.32 -FE9 O4' C4' C5' 109.434 1.76 -FE9 O4' C4' H18 108.897 0.73 -FE9 C5' C4' H18 108.314 1.03 -FE9 C1' O4' C4' 109.854 0.92 -FE9 C2' C1' N9A 114.024 1.31 -FE9 C2' C1' O4' 106.156 1.03 -FE9 C2' C1' H19 109.401 1.44 -FE9 N9A C1' O4' 108.338 1.12 -FE9 N9A C1' H19 109.197 1.34 -FE9 O4' C1' H19 109.745 1.03 -FE9 O2' C2' C1' 111.210 2.70 -FE9 O2' C2' C3' 113.332 2.48 -FE9 O2' C2' H20 110.132 1.80 -FE9 C1' C2' C3' 101.441 0.80 -FE9 C1' C2' H20 110.694 1.69 -FE9 C3' C2' H20 110.226 1.38 -FE9 C2' O2' H21 109.481 3.00 -FE9 C2' C3' O3' 110.101 2.91 -FE9 C2' C3' C4' 101.843 1.14 -FE9 C2' C3' H22 110.997 1.56 -FE9 O3' C3' C4' 110.899 2.25 -FE9 O3' C3' H22 110.556 1.72 -FE9 C4' C3' H22 110.929 1.65 -FE9 C3' O3' H23 108.965 3.00 -FE9 C8A N9A C4A 106.023 0.56 -FE9 C8A N9A C1' 126.869 1.81 -FE9 C4A N9A C1' 127.108 1.87 -FE9 C5A C4A N3A 128.070 0.87 -FE9 C5A C4A N9A 105.784 0.43 -FE9 N3A C4A N9A 126.145 0.78 -FE9 C2A N3A C4A 112.143 1.36 -FE9 N1A C2A N2A 116.675 1.32 -FE9 N1A C2A N3A 123.491 1.11 -FE9 N2A C2A N3A 119.835 0.74 -FE9 C2A N2A H24 119.950 1.77 -FE9 C2A N2A H25 119.950 1.77 -FE9 H24 N2A H25 120.100 2.69 -FE9 C6A N1A C2A 125.408 0.93 -FE9 C6A N1A H26 116.918 1.85 -FE9 C2A N1A H26 117.675 1.84 -FE9 O6A C6A N1A 120.183 1.14 -FE9 O6A C6A C5A 128.018 1.71 -FE9 N1A C6A C5A 111.799 2.53 -FE9 C6A C5A N7A 130.383 1.60 -FE9 C6A C5A C4A 119.089 1.40 -FE9 N7A C5A C4A 110.529 0.76 -FE9 C5A N7A C8A 104.067 0.62 -FE9 N7A C8A N9A 113.597 0.90 -FE9 N7A C8A H27 123.335 1.03 -FE9 N9A C8A H27 123.069 0.93 -FE9 FE O1 H2 109.442 3.00 -FE9 FE S1 HS1 83.406 3.00 +FE9 FE C1F O1F 180.00 5.0 +FE9 FE C2F O2F 180.00 5.0 +FE9 C7 C8 O18 129.252 3.00 +FE9 C6 C7 C8 110.648 3.00 +FE9 C6 C7 H8 109.257 2.42 +FE9 C6 C7 H1 109.257 2.42 +FE9 C8 C7 H8 109.099 3.00 +FE9 C8 C7 H1 109.099 3.00 +FE9 H8 C7 H1 107.916 3.00 +FE9 C5 C6 N1 122.546 1.50 +FE9 C5 C6 C7 121.300 2.77 +FE9 N1 C6 C7 116.153 1.92 +FE9 C2 N1 C6 119.100 1.50 +FE9 C4 C5 C5M 120.532 1.50 +FE9 C4 C5 C6 117.629 1.50 +FE9 C5M C5 C6 121.840 1.71 +FE9 C5 C5M H9 109.889 1.50 +FE9 C5 C5M H10 109.889 1.50 +FE9 C5 C5M H11 109.889 1.50 +FE9 H9 C5M H10 109.334 1.91 +FE9 H9 C5M H11 109.334 1.91 +FE9 H10 C5M H11 109.334 1.91 +FE9 O3P C4 C3 119.287 1.59 +FE9 O3P C4 C5 119.287 1.59 +FE9 C3 C4 C5 121.427 2.45 +FE9 C3M C3 C4 121.415 1.50 +FE9 C3M C3 C2 119.718 1.50 +FE9 C4 C3 C2 118.867 1.50 +FE9 C3 C3M H12 109.574 1.50 +FE9 C3 C3M H13 109.574 1.50 +FE9 C3 C3M H14 109.574 1.50 +FE9 H12 C3M H13 109.334 1.91 +FE9 H12 C3M H14 109.334 1.91 +FE9 H13 C3M H14 109.334 1.91 +FE9 C3 C2 O2 120.761 1.50 +FE9 C3 C2 N1 120.430 1.50 +FE9 O2 C2 N1 118.809 2.43 +FE9 P1 O3P C4 121.950 3.00 +FE9 O1P P1 "O5'" 108.008 3.00 +FE9 O1P P1 O2P 116.064 3.00 +FE9 O1P P1 O3P 108.075 3.00 +FE9 "O5'" P1 O2P 108.008 3.00 +FE9 "O5'" P1 O3P 101.281 3.00 +FE9 O2P P1 O3P 108.075 3.00 +FE9 "C5'" "O5'" P1 117.230 2.75 +FE9 "C4'" "C5'" "O5'" 109.454 1.61 +FE9 "C4'" "C5'" H16 109.589 1.50 +FE9 "C4'" "C5'" H17 109.589 1.50 +FE9 "O5'" "C5'" H16 109.882 1.50 +FE9 "O5'" "C5'" H17 109.882 1.50 +FE9 H16 "C5'" H17 108.471 1.50 +FE9 "C3'" "C4'" "O4'" 105.318 1.50 +FE9 "C3'" "C4'" "C5'" 115.288 1.50 +FE9 "C3'" "C4'" H18 109.322 2.54 +FE9 "O4'" "C4'" "C5'" 109.154 1.50 +FE9 "O4'" "C4'" H18 109.120 1.50 +FE9 "C5'" "C4'" H18 108.351 1.59 +FE9 "C1'" "O4'" "C4'" 109.502 2.85 +FE9 "C2'" "C1'" N9A 113.380 2.77 +FE9 "C2'" "C1'" "O4'" 106.114 1.65 +FE9 "C2'" "C1'" H19 109.222 1.50 +FE9 N9A "C1'" "O4'" 108.577 1.50 +FE9 N9A "C1'" H19 109.411 1.50 +FE9 "O4'" "C1'" H19 109.833 2.53 +FE9 "O2'" "C2'" "C1'" 110.814 3.00 +FE9 "O2'" "C2'" "C3'" 112.677 3.00 +FE9 "O2'" "C2'" H20 110.904 1.50 +FE9 "C1'" "C2'" "C3'" 101.406 1.50 +FE9 "C1'" "C2'" H20 110.342 1.91 +FE9 "C3'" "C2'" H20 110.788 1.91 +FE9 "C2'" "O2'" H21 109.217 3.00 +FE9 "C2'" "C3'" "O3'" 111.671 3.00 +FE9 "C2'" "C3'" "C4'" 102.593 1.50 +FE9 "C2'" "C3'" H22 110.454 1.85 +FE9 "O3'" "C3'" "C4'" 110.713 3.00 +FE9 "O3'" "C3'" H22 110.541 2.08 +FE9 "C4'" "C3'" H22 110.577 3.00 +FE9 "C3'" "O3'" H23 109.389 3.00 +FE9 C8A N9A C4A 105.987 1.50 +FE9 C8A N9A "C1'" 127.058 3.00 +FE9 C4A N9A "C1'" 126.955 2.94 +FE9 C5A C4A N3A 128.265 1.50 +FE9 C5A C4A N9A 105.596 1.50 +FE9 N3A C4A N9A 126.138 1.50 +FE9 C2A N3A C4A 111.926 1.50 +FE9 N1A C2A N2A 116.657 1.50 +FE9 N1A C2A N3A 123.538 1.50 +FE9 N2A C2A N3A 119.805 1.50 +FE9 C2A N2A H24 119.712 3.00 +FE9 C2A N2A H25 119.712 3.00 +FE9 H24 N2A H25 120.576 3.00 +FE9 C6A N1A C2A 125.452 1.50 +FE9 C6A N1A H26 117.160 2.45 +FE9 C2A N1A H26 117.387 2.97 +FE9 O6A C6A N1A 120.248 1.50 +FE9 O6A C6A C5A 128.237 1.50 +FE9 N1A C6A C5A 111.514 1.50 +FE9 C6A C5A N7A 129.926 1.50 +FE9 C6A C5A C4A 119.304 1.50 +FE9 N7A C5A C4A 110.770 1.50 +FE9 C5A N7A C8A 103.926 1.50 +FE9 N7A C8A N9A 113.721 1.50 +FE9 N7A C8A H27 123.345 1.50 +FE9 N9A C8A H27 122.935 1.50 +FE9 C1F FE C2F 90.0 5.0 +FE9 C1F FE C8 90.0 5.0 +FE9 C1F FE N1 90.0 5.0 +FE9 C2F FE C8 90.0 5.0 +FE9 C2F FE N1 180.0 5.0 +FE9 C8 FE N1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -325,202 +352,148 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FE9 sp3_sp3_1 C2' C3' C4' O4' 60.000 10.00 3 -FE9 sp3_sp3_2 C2' C3' C4' C5' 180.000 10.00 3 -FE9 sp3_sp3_3 C2' C3' C4' H18 -60.000 10.00 3 -FE9 sp3_sp3_4 O3' C3' C4' O4' -60.000 10.00 3 -FE9 sp3_sp3_5 O3' C3' C4' C5' 60.000 10.00 3 -FE9 sp3_sp3_6 O3' C3' C4' H18 180.000 10.00 3 -FE9 sp3_sp3_7 H22 C3' C4' O4' 180.000 10.00 3 -FE9 sp3_sp3_8 H22 C3' C4' C5' -60.000 10.00 3 -FE9 sp3_sp3_9 H22 C3' C4' H18 60.000 10.00 3 -FE9 sp3_sp3_10 C1' C2' C3' C4' -60.000 10.00 3 -FE9 sp3_sp3_11 C1' C2' C3' O3' 60.000 10.00 3 -FE9 sp3_sp3_12 C1' C2' C3' H22 180.000 10.00 3 -FE9 sp3_sp3_13 O2' C2' C3' C4' 180.000 10.00 3 -FE9 sp3_sp3_14 O2' C2' C3' O3' -60.000 10.00 3 -FE9 sp3_sp3_15 O2' C2' C3' H22 60.000 10.00 3 -FE9 sp3_sp3_16 H20 C2' C3' C4' 60.000 10.00 3 -FE9 sp3_sp3_17 H20 C2' C3' O3' 180.000 10.00 3 -FE9 sp3_sp3_18 H20 C2' C3' H22 -60.000 10.00 3 -FE9 sp3_sp3_19 O4' C1' C2' C3' 60.000 10.00 3 -FE9 sp3_sp3_20 O4' C1' C2' O2' 180.000 10.00 3 -FE9 sp3_sp3_21 O4' C1' C2' H20 -60.000 10.00 3 -FE9 sp3_sp3_22 N9A C1' C2' C3' -60.000 10.00 3 -FE9 sp3_sp3_23 N9A C1' C2' O2' 60.000 10.00 3 -FE9 sp3_sp3_24 N9A C1' C2' H20 180.000 10.00 3 -FE9 sp3_sp3_25 H19 C1' C2' C3' 180.000 10.00 3 -FE9 sp3_sp3_26 H19 C1' C2' O2' -60.000 10.00 3 -FE9 sp3_sp3_27 H19 C1' C2' H20 60.000 10.00 3 -FE9 sp3_sp3_28 C2' C1' O4' C4' -60.000 10.00 3 -FE9 sp3_sp3_29 N9A C1' O4' C4' 60.000 10.00 3 -FE9 sp3_sp3_30 H19 C1' O4' C4' 180.000 10.00 3 -FE9 P_sp2_sp2_1 N3A C4A C5A C6A 0.000 10.00 2 -FE9 P_sp2_sp2_2 N3A C4A C5A N7A 180.000 10.00 2 -FE9 P_sp2_sp2_3 N9A C4A C5A C6A 180.000 10.00 2 -FE9 P_sp2_sp2_4 N9A C4A C5A N7A 0.000 10.00 2 -FE9 P_sp2_sp2_5 C4A C5A C6A N1A 0.000 10.00 2 -FE9 P_sp2_sp2_6 C4A C5A C6A O6A 180.000 10.00 2 -FE9 P_sp2_sp2_7 N7A C5A C6A N1A 180.000 10.00 2 -FE9 P_sp2_sp2_8 N7A C5A C6A O6A 0.000 10.00 2 -FE9 P_sp2_sp2_9 C5A C6A N1A C2A 0.000 10.00 2 -FE9 P_sp2_sp2_10 C5A C6A N1A H26 180.000 10.00 2 -FE9 P_sp2_sp2_11 O6A C6A N1A C2A 180.000 10.00 2 -FE9 P_sp2_sp2_12 O6A C6A N1A H26 0.000 10.00 2 -FE9 P_sp2_sp2_13 N3A C2A N1A C6A 0.000 10.00 2 -FE9 P_sp2_sp2_14 N3A C2A N1A H26 180.000 10.00 2 -FE9 P_sp2_sp2_15 N2A C2A N1A C6A 180.000 10.00 2 -FE9 P_sp2_sp2_16 N2A C2A N1A H26 0.000 10.00 2 -FE9 P_sp2_sp2_17 N1A C2A N3A C4A 0.000 10.00 2 -FE9 P_sp2_sp2_18 N2A C2A N3A C4A 180.000 10.00 2 -FE9 P_sp2_sp2_19 C4 C5 C6 N1 0.000 10.00 2 -FE9 P_sp2_sp2_20 C4 C5 C6 C7 180.000 10.00 2 -FE9 P_sp2_sp2_21 C5M C5 C6 N1 180.000 10.00 2 -FE9 P_sp2_sp2_22 C5M C5 C6 C7 0.000 10.00 2 -FE9 P_sp2_sp2_23 C3 C4 C5 C6 0.000 10.00 2 -FE9 P_sp2_sp2_24 C3 C4 C5 C5M 180.000 10.00 2 -FE9 P_sp2_sp2_25 O3P C4 C5 C6 180.000 10.00 2 -FE9 P_sp2_sp2_26 O3P C4 C5 C5M 0.000 10.00 2 -FE9 P_sp2_sp2_27 C2 C3 C4 C5 0.000 10.00 2 -FE9 P_sp2_sp2_28 C2 C3 C4 O3P 180.000 10.00 2 -FE9 P_sp2_sp2_29 C3M C3 C4 C5 180.000 10.00 2 -FE9 P_sp2_sp2_30 C3M C3 C4 O3P 0.000 10.00 2 -FE9 P_sp2_sp2_31 N1 C2 C3 C4 0.000 10.00 2 -FE9 P_sp2_sp2_32 N1 C2 C3 C3M 180.000 10.00 2 -FE9 P_sp2_sp2_33 O2 C2 C3 C4 180.000 10.00 2 -FE9 P_sp2_sp2_34 O2 C2 C3 C3M 0.000 10.00 2 -FE9 P_sp2_sp2_35 C3 C2 N1 C6 0.000 10.00 2 -FE9 sp2_sp2_1 C3 C2 N1 FE 180.000 5.00 2 -FE9 P_sp2_sp2_36 O2 C2 N1 C6 180.000 10.00 2 -FE9 sp2_sp2_2 O2 C2 N1 FE 0.000 5.00 2 -FE9 P_sp2_sp2_37 N7A C8A N9A C4A 0.000 10.00 2 -FE9 P_sp2_sp2_38 N7A C8A N9A C1' 180.000 10.00 2 -FE9 P_sp2_sp2_39 H27 C8A N9A C4A 180.000 10.00 2 -FE9 P_sp2_sp2_40 H27 C8A N9A C1' 0.000 10.00 2 -FE9 P_sp2_sp2_41 N9A C8A N7A C5A 0.000 10.00 2 -FE9 P_sp2_sp2_42 H27 C8A N7A C5A 180.000 10.00 2 -FE9 P_sp2_sp2_43 C4A C5A N7A C8A 0.000 10.00 2 -FE9 P_sp2_sp2_44 C6A C5A N7A C8A 180.000 10.00 2 -FE9 P_sp2_sp2_45 N3A C4A C5A C6A 0.000 10.00 2 -FE9 P_sp2_sp2_46 N3A C4A C5A N7A 180.000 10.00 2 -FE9 P_sp2_sp2_47 N9A C4A C5A C6A 180.000 10.00 2 -FE9 P_sp2_sp2_48 N9A C4A C5A N7A 0.000 10.00 2 -FE9 other_tor_1 C1F FE N1 C2 90.000 10.00 1 -FE9 other_tor_2 C1F FE N1 C6 -90.000 10.00 1 -FE9 P_sp2_sp2_49 C5 C6 N1 C2 0.000 10.00 2 -FE9 sp2_sp2_3 C5 C6 N1 FE 180.000 5.00 2 -FE9 P_sp2_sp2_50 C7 C6 N1 C2 180.000 10.00 2 -FE9 sp2_sp2_4 C7 C6 N1 FE 0.000 5.00 2 -FE9 sp2_sp3_1 N1 C6 C7 C8 0.000 10.00 6 -FE9 sp2_sp3_2 N1 C6 C7 H8 120.000 10.00 6 -FE9 sp2_sp3_3 N1 C6 C7 H1 -120.000 10.00 6 -FE9 sp2_sp3_4 C5 C6 C7 C8 180.000 10.00 6 -FE9 sp2_sp3_5 C5 C6 C7 H8 -60.000 10.00 6 -FE9 sp2_sp3_6 C5 C6 C7 H1 60.000 10.00 6 -FE9 sp2_sp3_7 FE C8 C7 C6 0.000 10.00 6 -FE9 sp2_sp3_8 FE C8 C7 H8 120.000 10.00 6 -FE9 sp2_sp3_9 FE C8 C7 H1 -120.000 10.00 6 -FE9 sp2_sp3_10 O18 C8 C7 C6 180.000 10.00 6 -FE9 sp2_sp3_11 O18 C8 C7 H8 -60.000 10.00 6 -FE9 sp2_sp3_12 O18 C8 C7 H1 60.000 10.00 6 -FE9 sp3_sp3_31 C1' C2' O2' H21 180.000 10.00 3 -FE9 sp3_sp3_32 C3' C2' O2' H21 -60.000 10.00 3 -FE9 sp3_sp3_33 H20 C2' O2' H21 60.000 10.00 3 -FE9 sp2_sp2_5 N1A C2A N2A H24 180.000 5.00 2 -FE9 sp2_sp2_6 N1A C2A N2A H25 0.000 5.00 2 -FE9 sp2_sp2_7 N3A C2A N2A H24 0.000 5.00 2 -FE9 sp2_sp2_8 N3A C2A N2A H25 180.000 5.00 2 -FE9 P_sp2_sp2_51 C5A C4A N3A C2A 0.000 10.00 2 -FE9 P_sp2_sp2_52 N9A C4A N3A C2A 180.000 10.00 2 -FE9 P_sp2_sp2_53 C5A C4A N9A C8A 0.000 10.00 2 -FE9 P_sp2_sp2_54 C5A C4A N9A C1' 180.000 10.00 2 -FE9 P_sp2_sp2_55 N3A C4A N9A C8A 180.000 10.00 2 -FE9 P_sp2_sp2_56 N3A C4A N9A C1' 0.000 10.00 2 -FE9 sp2_sp3_13 C8A N9A C1' H19 150.000 10.00 6 -FE9 sp2_sp3_14 C8A N9A C1' C2' -90.000 10.00 6 -FE9 sp2_sp3_15 C8A N9A C1' O4' 30.000 10.00 6 -FE9 sp2_sp3_16 C4A N9A C1' H19 -30.000 10.00 6 -FE9 sp2_sp3_17 C4A N9A C1' C2' 90.000 10.00 6 -FE9 sp2_sp3_18 C4A N9A C1' O4' -150.000 10.00 6 -FE9 sp3_sp3_34 C2' C3' O3' H23 180.000 10.00 3 -FE9 sp3_sp3_35 C4' C3' O3' H23 -60.000 10.00 3 -FE9 sp3_sp3_36 H22 C3' O3' H23 60.000 10.00 3 -FE9 sp3_sp3_37 C3' C4' O4' C1' 60.000 10.00 3 -FE9 sp3_sp3_38 C5' C4' O4' C1' 180.000 10.00 3 -FE9 sp3_sp3_39 H18 C4' O4' C1' -60.000 10.00 3 -FE9 sp3_sp3_40 C3' C4' C5' O5' 180.000 10.00 3 -FE9 sp3_sp3_41 C3' C4' C5' H16 -60.000 10.00 3 -FE9 sp3_sp3_42 C3' C4' C5' H17 60.000 10.00 3 -FE9 sp3_sp3_43 O4' C4' C5' O5' 60.000 10.00 3 -FE9 sp3_sp3_44 O4' C4' C5' H16 180.000 10.00 3 -FE9 sp3_sp3_45 O4' C4' C5' H17 -60.000 10.00 3 -FE9 sp3_sp3_46 H18 C4' C5' O5' -60.000 10.00 3 -FE9 sp3_sp3_47 H18 C4' C5' H16 60.000 10.00 3 -FE9 sp3_sp3_48 H18 C4' C5' H17 180.000 10.00 3 -FE9 sp3_sp3_49 C4' C5' O5' P1 180.000 10.00 3 -FE9 sp3_sp3_50 H16 C5' O5' P1 -60.000 10.00 3 -FE9 sp3_sp3_51 H17 C5' O5' P1 60.000 10.00 3 -FE9 sp3_sp3_52 O1P P1 O5' C5' 180.000 10.00 3 -FE9 sp3_sp3_53 O2P P1 O5' C5' -60.000 10.00 3 -FE9 sp3_sp3_54 O3P P1 O5' C5' 60.000 10.00 3 -FE9 sp3_sp3_55 O1P P1 O2P H15 180.000 10.00 3 -FE9 sp3_sp3_56 O5' P1 O2P H15 -60.000 10.00 3 -FE9 sp3_sp3_57 O3P P1 O2P H15 60.000 10.00 3 -FE9 sp3_sp3_58 O1P P1 O3P C4 180.000 10.00 3 -FE9 sp3_sp3_59 O5' P1 O3P C4 -60.000 10.00 3 -FE9 sp3_sp3_60 O2P P1 O3P C4 60.000 10.00 3 -FE9 sp2_sp2_9 C3 C4 O3P P1 180.000 5.00 2 -FE9 sp2_sp2_10 C5 C4 O3P P1 0.000 5.00 2 -FE9 sp2_sp3_19 C4 C3 C3M H12 150.000 10.00 6 -FE9 sp2_sp3_20 C4 C3 C3M H13 -90.000 10.00 6 -FE9 sp2_sp3_21 C4 C3 C3M H14 30.000 10.00 6 -FE9 sp2_sp3_22 C2 C3 C3M H12 -30.000 10.00 6 -FE9 sp2_sp3_23 C2 C3 C3M H13 90.000 10.00 6 -FE9 sp2_sp3_24 C2 C3 C3M H14 -150.000 10.00 6 -FE9 sp2_sp3_25 C4 C5 C5M H9 150.000 10.00 6 -FE9 sp2_sp3_26 C4 C5 C5M H10 -90.000 10.00 6 -FE9 sp2_sp3_27 C4 C5 C5M H11 30.000 10.00 6 -FE9 sp2_sp3_28 C6 C5 C5M H9 -30.000 10.00 6 -FE9 sp2_sp3_29 C6 C5 C5M H10 90.000 10.00 6 -FE9 sp2_sp3_30 C6 C5 C5M H11 -150.000 10.00 6 -FE9 other_tor_3 O1F C1F FE N1 180.000 10.00 1 -FE9 other_tor_4 N1 FE C8 C7 0.000 10.00 1 -FE9 other_tor_5 N1 FE C8 O18 180.000 10.00 1 -FE9 other_tor_6 O2F C2F FE N1 180.000 10.00 1 -FE9 other_tor_7 N1 FE O1 H2 90.000 10.00 1 -FE9 other_tor_8 N1 FE S1 HS1 180.000 10.00 1 +FE9 sp2_sp3_13 C4 C5 C5M H9 150.000 20.0 6 +FE9 const_23 C3 C4 C5 C6 0.000 0.0 1 +FE9 const_26 O3P C4 C5 C5M 0.000 0.0 1 +FE9 const_27 C2 C3 C4 C5 0.000 0.0 1 +FE9 const_30 C3M C3 C4 O3P 0.000 0.0 1 +FE9 sp2_sp2_55 C3 C4 O3P P1 180.000 5.0 2 +FE9 sp2_sp3_7 C4 C3 C3M H12 150.000 20.0 6 +FE9 const_31 N1 C2 C3 C4 0.000 0.0 1 +FE9 const_34 O2 C2 C3 C3M 0.000 0.0 1 +FE9 sp3_sp3_55 O1P P1 O3P C4 180.000 20.0 3 +FE9 sp3_sp3_54 "C5'" "O5'" P1 O1P 60.000 10.0 3 +FE9 sp3_sp3_49 "C4'" "C5'" "O5'" P1 180.000 10.0 3 +FE9 sp3_sp3_40 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +FE9 sp3_sp3_38 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +FE9 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +FE9 sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +FE9 sp3_sp3_23 N9A "C1'" "C2'" "O2'" 60.000 10.0 3 +FE9 sp2_sp3_1 C8A N9A "C1'" "C2'" 150.000 20.0 6 +FE9 sp3_sp3_31 "C1'" "C2'" "O2'" H21 180.000 10.0 3 +FE9 sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +FE9 sp3_sp3_34 "C2'" "C3'" "O3'" H23 180.000 10.0 3 +FE9 const_51 C5A C4A N9A C8A 0.000 0.0 1 +FE9 const_54 N3A C4A N9A "C1'" 0.000 0.0 1 +FE9 const_37 N7A C8A N9A C4A 0.000 0.0 1 +FE9 const_40 H27 C8A N9A "C1'" 0.000 0.0 1 +FE9 const_49 C5A C4A N3A C2A 0.000 0.0 1 +FE9 const_sp2_sp2_1 N3A C4A C5A C6A 0.000 0.0 1 +FE9 const_sp2_sp2_4 N9A C4A C5A N7A 0.000 0.0 1 +FE9 const_17 N1A C2A N3A C4A 0.000 0.0 1 +FE9 sp2_sp2_45 N1A C2A N2A H24 180.000 5.0 2 +FE9 sp2_sp2_48 N3A C2A N2A H25 180.000 5.0 2 +FE9 const_13 N3A C2A N1A C6A 0.000 0.0 1 +FE9 const_16 N2A C2A N1A H26 0.000 0.0 1 +FE9 const_sp2_sp2_9 C5A C6A N1A C2A 0.000 0.0 1 +FE9 const_12 O6A C6A N1A H26 0.000 0.0 1 +FE9 const_sp2_sp2_5 C4A C5A C6A N1A 0.000 0.0 1 +FE9 const_sp2_sp2_8 N7A C5A C6A O6A 0.000 0.0 1 +FE9 const_43 C4A C5A N7A C8A 0.000 0.0 1 +FE9 const_41 N9A C8A N7A C5A 0.000 0.0 1 +FE9 sp3_sp3_58 O18 C8 C7 C6 180.000 20.0 3 +FE9 sp2_sp3_20 C5 C6 C7 C8 -90.000 20.0 6 +FE9 const_19 C4 C5 C6 N1 0.000 0.0 1 +FE9 const_22 C5M C5 C6 C7 0.000 0.0 1 +FE9 const_57 C5 C6 N1 C2 0.000 0.0 1 +FE9 const_35 C3 C2 N1 C6 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +FE9 chir_1 P1 O3P "O5'" O2P both +FE9 chir_2 "C4'" "O4'" "C3'" "C5'" negative +FE9 chir_3 "C1'" "O4'" N9A "C2'" negative +FE9 chir_4 "C2'" "O2'" "C1'" "C3'" negative +FE9 chir_5 "C3'" "O3'" "C4'" "C2'" positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FE9 plan-1 C2 0.020 -FE9 plan-1 C3 0.020 -FE9 plan-1 C3M 0.020 -FE9 plan-1 C4 0.020 -FE9 plan-1 C5 0.020 -FE9 plan-1 C5M 0.020 -FE9 plan-1 C6 0.020 -FE9 plan-1 C7 0.020 -FE9 plan-1 N1 0.020 -FE9 plan-1 O2 0.020 -FE9 plan-1 O3P 0.020 -FE9 plan-2 C2A 0.020 -FE9 plan-2 H24 0.020 -FE9 plan-2 H25 0.020 -FE9 plan-2 N2A 0.020 -FE9 plan-3 C1' 0.020 -FE9 plan-3 C2A 0.020 -FE9 plan-3 C4A 0.020 -FE9 plan-3 C5A 0.020 -FE9 plan-3 C6A 0.020 -FE9 plan-3 C8A 0.020 -FE9 plan-3 H26 0.020 -FE9 plan-3 H27 0.020 -FE9 plan-3 N1A 0.020 -FE9 plan-3 N2A 0.020 -FE9 plan-3 N3A 0.020 -FE9 plan-3 N7A 0.020 -FE9 plan-3 N9A 0.020 -FE9 plan-3 O6A 0.020 +FE9 plan-1 C2 0.020 +FE9 plan-1 C3 0.020 +FE9 plan-1 C3M 0.020 +FE9 plan-1 C4 0.020 +FE9 plan-1 C5 0.020 +FE9 plan-1 C5M 0.020 +FE9 plan-1 C6 0.020 +FE9 plan-1 C7 0.020 +FE9 plan-1 N1 0.020 +FE9 plan-1 O2 0.020 +FE9 plan-1 O3P 0.020 +FE9 plan-2 "C1'" 0.020 +FE9 plan-2 C4A 0.020 +FE9 plan-2 C5A 0.020 +FE9 plan-2 C6A 0.020 +FE9 plan-2 C8A 0.020 +FE9 plan-2 H27 0.020 +FE9 plan-2 N3A 0.020 +FE9 plan-2 N7A 0.020 +FE9 plan-2 N9A 0.020 +FE9 plan-3 C2A 0.020 +FE9 plan-3 C4A 0.020 +FE9 plan-3 C5A 0.020 +FE9 plan-3 C6A 0.020 +FE9 plan-3 H26 0.020 +FE9 plan-3 N1A 0.020 +FE9 plan-3 N2A 0.020 +FE9 plan-3 N3A 0.020 +FE9 plan-3 N7A 0.020 +FE9 plan-3 N9A 0.020 +FE9 plan-3 O6A 0.020 +FE9 plan-4 C2A 0.020 +FE9 plan-4 H24 0.020 +FE9 plan-4 H25 0.020 +FE9 plan-4 N2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FE9 ring-1 C6 YES +FE9 ring-1 N1 YES +FE9 ring-1 C5 YES +FE9 ring-1 C4 YES +FE9 ring-1 C3 YES +FE9 ring-1 C2 YES +FE9 ring-2 C4' NO +FE9 ring-2 O4' NO +FE9 ring-2 C1' NO +FE9 ring-2 C2' NO +FE9 ring-2 C3' NO +FE9 ring-3 N9A YES +FE9 ring-3 C4A YES +FE9 ring-3 C5A YES +FE9 ring-3 N7A YES +FE9 ring-3 C8A YES +FE9 ring-4 C4A YES +FE9 ring-4 N3A YES +FE9 ring-4 C2A YES +FE9 ring-4 N1A YES +FE9 ring-4 C6A YES +FE9 ring-4 C5A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FE9 acedrg 287 "dictionary generator" +FE9 acedrg_database 12 "data source" +FE9 rdkit 2019.09.1 "Chemoinformatics tool" +FE9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FE9 servalcat 0.4.62 'optimization tool' diff --git a/f/FEA.cif b/f/FEA.cif index 0ed5a34e14..037343c175 100644 --- a/f/FEA.cif +++ b/f/FEA.cif @@ -7,24 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEA FEA 'MONOAZIDO-MU-OXO-DIIRON ' NON-POLYMER 6 6 . +FEA FEA MONOAZIDO-MU-OXO-DIIRON NON-POLYMER 4 4 . data_comp_FEA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEA NC N NS -1.000 0.000 0.000 0.000 -FEA NB N N 1.000 -1.005 0.504 0.000 -FEA NA N N 0.000 -2.010 1.008 0.000 -FEA FE2 FE FE 0.000 -3.579 -0.027 0.000 -FEA O O O2 0.000 -5.074 -1.011 0.000 -FEA FE1 FE FE 0.000 -4.564 -2.727 0.000 +FEA FE1 FE1 FE FE 2.00 3.781 20.330 17.813 +FEA FE2 FE2 FE FE 3.00 2.353 21.381 14.880 +FEA O O O O -2 2.617 20.925 16.591 +FEA NA NA N NSP -1 1.293 23.150 15.490 +FEA NB NB N NSP 1 0.737 24.077 15.817 +FEA NC NC N NSP -1 0.180 25.004 16.145 loop_ _chem_comp_tree.comp_id @@ -32,27 +34,37 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FEA NC n/a NB START -FEA NB NC NA . -FEA NA NB FE2 . -FEA FE2 NA O . -FEA O FE2 FE1 . -FEA FE1 O . END +FEA NC n/a NB START +FEA NB NC NA . +FEA NA NB FE2 . +FEA FE2 NA O . +FEA O FE2 FE1 . +FEA FE1 O . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEA O O +FEA NA N(NN) +FEA NB N(N)2 +FEA NC N(NN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEA FE1 O single 1.870 0.020 1.870 0.020 -FEA O FE2 single 1.870 0.020 1.870 0.020 -FEA FE2 NA single 1.855 0.020 1.855 0.020 -FEA NA NB double 1.240 0.020 1.240 0.020 -FEA NB NC double 1.295 0.020 1.295 0.020 +FEA FE1 O SING n 1.79 0.01 1.79 0.01 +FEA FE2 O SING n 1.79 0.01 1.79 0.01 +FEA FE2 NA SING n 2.15 0.08 2.15 0.08 +FEA NA NB DOUBLE n 1.130 0.0197 1.130 0.0197 +FEA NB NC DOUBLE n 1.130 0.0197 1.130 0.0197 loop_ _chem_comp_angle.comp_id @@ -61,41 +73,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEA NC NB NA 120.000 3.000 -FEA NB NA FE2 120.000 3.000 -FEA NA FE2 O 180.000 3.000 -FEA FE2 O FE1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FEA CONST_1 NC NB NA FE2 0.000 0.000 0 -FEA var_1 NB NA FE2 O 180.000 20.000 1 -FEA var_2 FE1 O FE2 NA 180.000 20.000 1 +FEA FE2 NA NB 180.00 5.0 +FEA NA NB NC 180.000 3.00 +FEA NA FE2 O 90.685 6.182 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FEA chir_01 FE2 NA O . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEA acedrg 289 "dictionary generator" +FEA acedrg_database 12 "data source" +FEA rdkit 2019.09.1 "Chemoinformatics tool" +FEA servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -FEA plan-1 NA 0.020 -FEA plan-1 FE2 0.020 -FEA plan-1 NB 0.020 -FEA plan-1 NC 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FEA servalcat 0.4.62 'optimization tool' diff --git a/f/FEC.cif b/f/FEC.cif index 91de43f7a9..43ce6923eb 100644 --- a/f/FEC.cif +++ b/f/FEC.cif @@ -7,99 +7,101 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEC FEC '1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7' NON-POLYMER 81 49 . +FEC FEC "1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX" NON-POLYMER 80 48 . data_comp_FEC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEC O2D O OC -0.500 0.000 0.000 0.000 -FEC CGD C C 0.000 -1.003 -0.704 0.250 -FEC O1D O OC -0.500 -1.118 -1.930 0.030 -FEC CBD C CH2 0.000 -2.195 -0.031 0.874 -FEC HBD1 H H 0.000 -2.875 -0.834 1.166 -FEC HBD2 H H 0.000 -2.654 0.562 0.080 -FEC CAD C CH2 0.000 -1.913 0.861 2.078 -FEC HAD1 H H 0.000 -0.915 1.271 1.911 -FEC HAD2 H H 0.000 -1.891 0.190 2.940 -FEC C3D C CR5 0.000 -2.906 2.014 2.346 -FEC C4D C CR5 0.000 -4.055 1.895 3.220 -FEC CHA C C1 0.000 -4.439 0.748 3.877 -FEC HHA H H 0.000 -4.057 -0.223 3.609 -FEC C2D C CR5 0.000 -2.879 3.262 1.878 -FEC CMD C CH3 0.000 -1.854 3.907 0.925 -FEC HMD3 H H 0.000 -2.342 4.245 0.045 -FEC HMD2 H H 0.000 -1.389 4.734 1.402 -FEC HMD1 H H 0.000 -1.111 3.197 0.659 -FEC C1D C CR5 0.000 -4.025 3.956 2.432 -FEC CHD C C1 0.000 -4.354 5.271 2.181 -FEC HHD H H 0.000 -3.672 5.849 1.581 -FEC C4C C CR5 0.000 -5.491 5.902 2.640 -FEC NC N NR5 0.000 -6.476 5.314 3.413 -FEC C1C C CR5 0.000 -7.415 6.309 3.636 -FEC C2C C CR5 0.000 -7.005 7.534 2.983 -FEC CAC C CH2 0.000 -7.763 8.876 3.026 -FEC HAC1 H H 0.000 -7.290 9.451 2.227 -FEC HAC2 H H 0.000 -7.473 9.292 3.993 -FEC CBC C CH2 0.000 -9.270 8.944 2.876 -FEC HBC1 H H 0.000 -9.662 8.218 3.591 -FEC HBC2 H H 0.000 -9.472 8.599 1.860 -FEC CGC C C 0.000 -9.934 10.276 3.096 -FEC O2C O OC -0.500 -11.026 10.456 2.512 -FEC O1C O OC -0.500 -9.373 11.119 3.831 -FEC C3C C CR5 0.000 -5.848 7.277 2.361 -FEC CMC C CH3 0.000 -4.953 8.237 1.548 -FEC HMC3 H H 0.000 -4.012 8.349 2.029 -FEC HMC2 H H 0.000 -4.798 7.849 0.572 -FEC HMC1 H H 0.000 -5.418 9.189 1.473 -FEC FE FE FE 0.000 -6.540 3.418 4.036 -FEC ND N NT 1.000 -4.737 3.098 3.249 -FEC NB N NR5 1.000 -8.281 3.785 4.945 -FEC C4B C CR5 0.000 -8.971 4.984 4.990 -FEC CHC C C1 0.000 -8.559 6.147 4.383 -FEC HHC H H 0.000 -9.191 7.011 4.503 -FEC NA N NR5 0.000 -6.584 1.545 4.726 -FEC C1A C CR5 0.000 -6.333 1.115 6.016 -FEC C2A C CR5 0.000 -6.392 -0.330 6.070 -FEC CMA C CH3 0.000 -6.169 -1.149 7.361 -FEC HMA3 H H 0.000 -7.036 -1.721 7.582 -FEC HMA2 H H 0.000 -5.344 -1.806 7.235 -FEC HMA1 H H 0.000 -5.969 -0.495 8.174 -FEC C4A C CR5 0.000 -6.818 0.397 3.993 -FEC C3A C CR5 0.000 -6.684 -0.768 4.845 -FEC CAA C CH2 0.000 -6.899 -2.205 4.325 -FEC HAA1 H H 0.000 -6.376 -2.837 5.045 -FEC HAA2 H H 0.000 -6.370 -2.231 3.369 -FEC CBA C CH2 0.000 -8.323 -2.717 4.134 -FEC HBA1 H H 0.000 -8.704 -2.213 3.243 -FEC HBA2 H H 0.000 -8.881 -2.377 5.010 -FEC CGA C C 0.000 -8.488 -4.206 3.980 -FEC O2A O OC -0.500 -8.014 -4.730 2.948 -FEC O1A O OC -0.500 -9.088 -4.809 4.898 -FEC CHB C C1 0.000 -7.176 0.357 2.664 -FEC HHB H H 0.000 -7.349 -0.611 2.225 -FEC C1B C CR5 0.000 -7.331 1.459 1.854 -FEC C2B C CR5 0.000 -7.743 1.418 0.466 -FEC CMB C CH3 0.000 -8.066 0.099 -0.273 -FEC HMB3 H H 0.000 -9.064 0.123 -0.637 -FEC HMB2 H H 0.000 -7.403 -0.029 -1.092 -FEC HMB1 H H 0.000 -7.960 -0.723 0.390 -FEC C3B C CR5 0.000 -7.753 2.672 0.009 -FEC CAB C CH2 0.000 -8.147 3.198 -1.389 -FEC HAB1 H H 0.000 -8.326 4.266 -1.248 -FEC HAB2 H H 0.000 -9.091 2.700 -1.621 -FEC CBB C CH2 0.000 -7.171 2.993 -2.534 -FEC HBB1 H H 0.000 -6.803 1.974 -2.397 -FEC HBB2 H H 0.000 -6.364 3.701 -2.331 -FEC CGB C C 0.000 -7.648 3.168 -3.946 -FEC O1B O OC -0.500 -8.872 3.071 -4.189 -FEC O2B O OC -0.500 -6.769 3.396 -4.807 +FEC FE FE FE FE 2.00 21.252 107.266 -27.125 +FEC O1A O1A O OC -1 28.178 102.911 -30.145 +FEC CGA CGA C C 0 27.427 102.914 -29.147 +FEC O2A O2A O O 0 27.390 102.000 -28.297 +FEC CBA CBA C CH2 0 26.497 104.109 -28.955 +FEC CAA CAA C CH2 0 25.112 103.939 -29.574 +FEC C3A C3A C CR5 0 24.189 105.111 -29.349 +FEC C2A C2A C CR5 0 24.022 106.182 -30.179 +FEC C1A C1A C CR5 0 23.104 107.023 -29.593 +FEC CHA CHA C C1 0 22.606 108.242 -30.080 +FEC C4D C4D C CR5 0 21.534 109.032 -29.639 +FEC ND ND N NRD5 0 20.816 108.764 -28.517 +FEC C1D C1D C CR5 0 19.857 109.723 -28.415 +FEC CHD CHD C C1 0 18.929 109.760 -27.361 +FEC C4C C4C C CR5 0 18.813 108.953 -26.218 +FEC C3C C3C C CR5 0 17.831 108.989 -25.256 +FEC C2C C2C C CR5 0 18.131 108.030 -24.330 +FEC C1C C1C C CR5 0 19.295 107.411 -24.746 +FEC CHC CHC C C1 0 19.968 106.351 -24.121 +FEC C4B C4B C CR5 0 20.971 105.503 -24.612 +FEC C3B C3B C CR5 0 21.550 104.423 -23.971 +FEC C2B C2B C CR5 0 22.463 103.883 -24.833 +FEC C1B C1B C CR5 0 22.433 104.634 -25.985 +FEC NB NB N NRD5 0 21.522 105.634 -25.845 +FEC NA NA N NRD5 -1 22.689 106.477 -28.418 +FEC C4A C4A C CR5 0 23.361 105.307 -28.259 +FEC CHB CHB C C1 0 23.207 104.469 -27.145 +FEC NC NC N NRD5 -1 19.700 107.968 -25.916 +FEC CMB CMB C CH3 0 23.337 102.688 -24.550 +FEC CAB CAB C CH2 0 21.226 103.931 -22.583 +FEC CBB CBB C CH2 0 20.073 102.932 -22.529 +FEC CGB CGB C C 0 19.637 102.543 -21.119 +FEC O1B O1B O O 0 20.295 101.662 -20.526 +FEC O2B O2B O OC -1 18.646 103.125 -20.630 +FEC CAC CAC C CH2 0 17.334 107.696 -23.094 +FEC CBC CBC C CH2 0 16.305 106.590 -23.315 +FEC CGC CGC C C 0 15.667 106.048 -22.039 +FEC O1C O1C O O 0 14.717 106.690 -21.542 +FEC O2C O2C O OC -1 16.125 104.991 -21.557 +FEC CMC CMC C CH3 0 16.645 109.919 -25.202 +FEC C2D C2D C CR5 0 19.978 110.596 -29.472 +FEC C3D C3D C CR5 0 21.022 110.166 -30.242 +FEC CAD CAD C CH2 0 21.516 110.803 -31.517 +FEC CBD CBD C CH2 0 20.877 110.228 -32.779 +FEC CGD CGD C C 0 21.386 110.835 -34.083 +FEC O1D O1D O O 0 22.267 110.214 -34.714 +FEC O2D O2D O OC -1 20.896 111.922 -34.454 +FEC CMD CMD C CH3 0 19.126 111.805 -29.765 +FEC CMA CMA C CH3 0 24.740 106.377 -31.490 +FEC HBA1 HBA1 H H 0 26.924 104.904 -29.349 +FEC HBA2 HBA2 H H 0 26.395 104.274 -27.990 +FEC HAA1 HAA1 H H 0 24.703 103.127 -29.203 +FEC HAA2 HAA2 H H 0 25.215 103.774 -30.536 +FEC HHA HHA H H 0 23.039 108.563 -30.857 +FEC HHD HHD H H 0 18.278 110.441 -27.430 +FEC HHC HHC H H 0 19.666 106.146 -23.249 +FEC HHB HHB H H 0 23.737 103.686 -27.162 +FEC HMB1 HMB1 H H 0 23.593 102.257 -25.380 +FEC HMB2 HMB2 H H 0 22.855 102.044 -24.006 +FEC HMB3 HMB3 H H 0 24.135 102.974 -24.078 +FEC HAB1 HAB1 H H 0 21.004 104.696 -22.009 +FEC HAB2 HAB2 H H 0 22.021 103.515 -22.184 +FEC HBB1 HBB1 H H 0 20.339 102.116 -23.012 +FEC HBB2 HBB2 H H 0 19.299 103.317 -23.002 +FEC HAC1 HAC1 H H 0 16.871 108.497 -22.769 +FEC HAC2 HAC2 H H 0 17.944 107.419 -22.376 +FEC HBC1 HBC1 H H 0 16.740 105.843 -23.788 +FEC HBC2 HBC2 H H 0 15.592 106.934 -23.900 +FEC HMC1 HMC1 H H 0 15.875 109.456 -24.836 +FEC HMC2 HMC2 H H 0 16.422 110.229 -26.094 +FEC HMC3 HMC3 H H 0 16.857 110.683 -24.641 +FEC HAD1 HAD1 H H 0 22.489 110.693 -31.581 +FEC HAD2 HAD2 H H 0 21.353 111.770 -31.494 +FEC HBD1 HBD1 H H 0 19.903 110.364 -32.730 +FEC HBD2 HBD2 H H 0 21.039 109.257 -32.801 +FEC HMD1 HMD1 H H 0 19.691 112.557 -30.006 +FEC HMD2 HMD2 H H 0 18.605 112.049 -28.984 +FEC HMD3 HMD3 H H 0 18.524 111.607 -30.501 +FEC HMA1 HMA1 H H 0 24.329 107.093 -31.998 +FEC HMA2 HMA2 H H 0 24.695 105.562 -32.015 +FEC HMA3 HMA3 H H 0 25.671 106.598 -31.321 loop_ _chem_comp_tree.comp_id @@ -107,193 +109,279 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FEC O2D n/a CGD START -FEC CGD O2D CBD . -FEC O1D CGD . . -FEC CBD CGD CAD . -FEC HBD1 CBD . . -FEC HBD2 CBD . . -FEC CAD CBD C3D . -FEC HAD1 CAD . . -FEC HAD2 CAD . . -FEC C3D CAD C2D . -FEC C4D C3D CHA . -FEC CHA C4D HHA . -FEC HHA CHA . . -FEC C2D C3D C1D . -FEC CMD C2D HMD1 . -FEC HMD3 CMD . . -FEC HMD2 CMD . . -FEC HMD1 CMD . . -FEC C1D C2D CHD . -FEC CHD C1D C4C . -FEC HHD CHD . . -FEC C4C CHD NC . -FEC NC C4C FE . -FEC C1C NC C2C . -FEC C2C C1C C3C . -FEC CAC C2C CBC . -FEC HAC1 CAC . . -FEC HAC2 CAC . . -FEC CBC CAC CGC . -FEC HBC1 CBC . . -FEC HBC2 CBC . . -FEC CGC CBC O1C . -FEC O2C CGC . . -FEC O1C CGC . . -FEC C3C C2C CMC . -FEC CMC C3C HMC1 . -FEC HMC3 CMC . . -FEC HMC2 CMC . . -FEC HMC1 CMC . . -FEC FE NC NA . -FEC ND FE . . -FEC NB FE C4B . -FEC C4B NB CHC . -FEC CHC C4B HHC . -FEC HHC CHC . . -FEC NA FE C4A . -FEC C1A NA C2A . -FEC C2A C1A CMA . -FEC CMA C2A HMA1 . -FEC HMA3 CMA . . -FEC HMA2 CMA . . -FEC HMA1 CMA . . -FEC C4A NA CHB . -FEC C3A C4A CAA . -FEC CAA C3A CBA . -FEC HAA1 CAA . . -FEC HAA2 CAA . . -FEC CBA CAA CGA . -FEC HBA1 CBA . . -FEC HBA2 CBA . . -FEC CGA CBA O1A . -FEC O2A CGA . . -FEC O1A CGA . . -FEC CHB C4A C1B . -FEC HHB CHB . . -FEC C1B CHB C2B . -FEC C2B C1B C3B . -FEC CMB C2B HMB1 . -FEC HMB3 CMB . . -FEC HMB2 CMB . . -FEC HMB1 CMB . . -FEC C3B C2B CAB . -FEC CAB C3B CBB . -FEC HAB1 CAB . . -FEC HAB2 CAB . . -FEC CBB CAB CGB . -FEC HBB1 CBB . . -FEC HBB2 CBB . . -FEC CGB CBB O2B . -FEC O1B CGB . . -FEC O2B CGB . END -FEC C3A C2A . ADD -FEC C1A CHA . ADD -FEC C4D ND . ADD -FEC ND C1D . ADD -FEC C4C C3C . ADD -FEC C1C CHC . ADD -FEC C4B C3B . ADD -FEC C1B NB . ADD +FEC O2D n/a CGD START +FEC CGD O2D CBD . +FEC O1D CGD . . +FEC CBD CGD CAD . +FEC HBD1 CBD . . +FEC HBD2 CBD . . +FEC CAD CBD C3D . +FEC HAD1 CAD . . +FEC HAD2 CAD . . +FEC C3D CAD C2D . +FEC C4D C3D CHA . +FEC CHA C4D HHA . +FEC HHA CHA . . +FEC C2D C3D C1D . +FEC CMD C2D HMD1 . +FEC HMD3 CMD . . +FEC HMD2 CMD . . +FEC HMD1 CMD . . +FEC C1D C2D CHD . +FEC CHD C1D C4C . +FEC HHD CHD . . +FEC C4C CHD NC . +FEC NC C4C FE . +FEC C1C NC C2C . +FEC C2C C1C C3C . +FEC CAC C2C CBC . +FEC HAC1 CAC . . +FEC HAC2 CAC . . +FEC CBC CAC CGC . +FEC HBC1 CBC . . +FEC HBC2 CBC . . +FEC CGC CBC O1C . +FEC O2C CGC . . +FEC O1C CGC . . +FEC C3C C2C CMC . +FEC CMC C3C HMC1 . +FEC HMC3 CMC . . +FEC HMC2 CMC . . +FEC HMC1 CMC . . +FEC FE NC NA . +FEC ND FE . . +FEC NB FE C4B . +FEC C4B NB CHC . +FEC CHC C4B HHC . +FEC HHC CHC . . +FEC NA FE C4A . +FEC C1A NA C2A . +FEC C2A C1A CMA . +FEC CMA C2A HMA1 . +FEC HMA3 CMA . . +FEC HMA2 CMA . . +FEC HMA1 CMA . . +FEC C4A NA CHB . +FEC C3A C4A CAA . +FEC CAA C3A CBA . +FEC HAA1 CAA . . +FEC HAA2 CAA . . +FEC CBA CAA CGA . +FEC HBA1 CBA . . +FEC HBA2 CBA . . +FEC CGA CBA O1A . +FEC O2A CGA . . +FEC O1A CGA . . +FEC CHB C4A C1B . +FEC HHB CHB . . +FEC C1B CHB C2B . +FEC C2B C1B C3B . +FEC CMB C2B HMB1 . +FEC HMB3 CMB . . +FEC HMB2 CMB . . +FEC HMB1 CMB . . +FEC C3B C2B CAB . +FEC CAB C3B CBB . +FEC HAB1 CAB . . +FEC HAB2 CAB . . +FEC CBB CAB CGB . +FEC HBB1 CBB . . +FEC HBB2 CBB . . +FEC CGB CBB O2B . +FEC O1B CGB . . +FEC O2B CGB . END +FEC C3A C2A . ADD +FEC C1A CHA . ADD +FEC C4D ND . ADD +FEC ND C1D . ADD +FEC C4C C3C . ADD +FEC C1C CHC . ADD +FEC C4B C3B . ADD +FEC C1B NB . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEC O1A O(CCO) +FEC CGA C(CCHH)(O)2 +FEC O2A O(CCO) +FEC CBA C(CC[5a]HH)(COO)(H)2 +FEC CAA C(C[5a]C[5a]2)(CCHH)(H)2 +FEC C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FEC C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FEC C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC CHA C(C[5a]C[5a]N[5a])2(H) +FEC C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC ND N[5a](C[5a]C[5a]C)2{2|C<4>} +FEC C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC CHD C(C[5a]C[5a]N[5a])2(H) +FEC C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FEC C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FEC C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC CHC C(C[5a]C[5a]N[5a])2(H) +FEC C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FEC C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FEC C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC NB N[5a](C[5a]C[5a]C)2{2|C<4>} +FEC NA N[5a](C[5a]C[5a]C)2{2|C<4>} +FEC C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FEC CHB C(C[5a]C[5a]N[5a])2(H) +FEC NC N[5a](C[5a]C[5a]C)2{2|C<4>} +FEC CMB C(C[5a]C[5a]2)(H)3 +FEC CAB C(C[5a]C[5a]2)(CCHH)(H)2 +FEC CBB C(CC[5a]HH)(COO)(H)2 +FEC CGB C(CCHH)(O)2 +FEC O1B O(CCO) +FEC O2B O(CCO) +FEC CAC C(C[5a]C[5a]2)(CCHH)(H)2 +FEC CBC C(CC[5a]HH)(COO)(H)2 +FEC CGC C(CCHH)(O)2 +FEC O1C O(CCO) +FEC O2C O(CCO) +FEC CMC C(C[5a]C[5a]2)(H)3 +FEC C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FEC C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FEC CAD C(C[5a]C[5a]2)(CCHH)(H)2 +FEC CBD C(CC[5a]HH)(COO)(H)2 +FEC CGD C(CCHH)(O)2 +FEC O1D O(CCO) +FEC O2D O(CCO) +FEC CMD C(C[5a]C[5a]2)(H)3 +FEC CMA C(C[5a]C[5a]2)(H)3 +FEC HBA1 H(CCCH) +FEC HBA2 H(CCCH) +FEC HAA1 H(CC[5a]CH) +FEC HAA2 H(CC[5a]CH) +FEC HHA H(CC[5a]2) +FEC HHD H(CC[5a]2) +FEC HHC H(CC[5a]2) +FEC HHB H(CC[5a]2) +FEC HMB1 H(CC[5a]HH) +FEC HMB2 H(CC[5a]HH) +FEC HMB3 H(CC[5a]HH) +FEC HAB1 H(CC[5a]CH) +FEC HAB2 H(CC[5a]CH) +FEC HBB1 H(CCCH) +FEC HBB2 H(CCCH) +FEC HAC1 H(CC[5a]CH) +FEC HAC2 H(CC[5a]CH) +FEC HBC1 H(CCCH) +FEC HBC2 H(CCCH) +FEC HMC1 H(CC[5a]HH) +FEC HMC2 H(CC[5a]HH) +FEC HMC3 H(CC[5a]HH) +FEC HAD1 H(CC[5a]CH) +FEC HAD2 H(CC[5a]CH) +FEC HBD1 H(CCCH) +FEC HBD2 H(CCCH) +FEC HMD1 H(CC[5a]HH) +FEC HMD2 H(CC[5a]HH) +FEC HMD3 H(CC[5a]HH) +FEC HMA1 H(CC[5a]HH) +FEC HMA2 H(CC[5a]HH) +FEC HMA3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEC O1A CGA deloc 1.250 0.020 1.250 0.020 -FEC O2A CGA deloc 1.250 0.020 1.250 0.020 -FEC CGA CBA single 1.510 0.020 1.510 0.020 -FEC CBA CAA single 1.524 0.020 1.524 0.020 -FEC HBA1 CBA single 1.089 0.010 0.989 0.005 -FEC HBA2 CBA single 1.089 0.010 0.989 0.005 -FEC CAA C3A single 1.510 0.020 1.510 0.020 -FEC HAA1 CAA single 1.089 0.010 0.989 0.005 -FEC HAA2 CAA single 1.089 0.010 0.989 0.005 -FEC C3A C2A double 1.490 0.020 1.490 0.020 -FEC C3A C4A single 1.490 0.020 1.490 0.020 -FEC C2A C1A single 1.490 0.020 1.490 0.020 -FEC CMA C2A single 1.506 0.020 1.506 0.020 -FEC C1A CHA double 1.483 0.020 1.483 0.020 -FEC C1A NA single 1.337 0.020 1.337 0.020 -FEC CHA C4D single 1.483 0.020 1.483 0.020 -FEC HHA CHA single 1.082 0.013 0.975 0.010 -FEC C4D ND double 1.455 0.020 1.455 0.020 -FEC C4D C3D single 1.490 0.020 1.490 0.020 -FEC ND C1D single 1.455 0.020 1.455 0.020 -FEC ND FE single 1.945 0.020 1.945 0.020 -FEC CHD C1D double 1.483 0.020 1.483 0.020 -FEC C1D C2D single 1.490 0.020 1.490 0.020 -FEC C4C CHD single 1.483 0.020 1.483 0.020 -FEC HHD CHD single 1.082 0.013 0.975 0.010 -FEC C4C C3C double 1.490 0.020 1.490 0.020 -FEC NC C4C single 1.337 0.020 1.337 0.020 -FEC C3C C2C single 1.490 0.020 1.490 0.020 -FEC CMC C3C single 1.506 0.020 1.506 0.020 -FEC C2C C1C double 1.490 0.020 1.490 0.020 -FEC CAC C2C single 1.510 0.020 1.510 0.020 -FEC C1C CHC single 1.483 0.020 1.483 0.020 -FEC C1C NC single 1.337 0.020 1.337 0.020 -FEC CHC C4B double 1.483 0.020 1.483 0.020 -FEC HHC CHC single 1.082 0.013 0.975 0.010 -FEC C4B C3B single 1.490 0.020 1.490 0.020 -FEC C4B NB single 1.337 0.020 1.337 0.020 -FEC C3B C2B double 1.490 0.020 1.490 0.020 -FEC CAB C3B single 1.510 0.020 1.510 0.020 -FEC C2B C1B single 1.490 0.020 1.490 0.020 -FEC CMB C2B single 1.506 0.020 1.506 0.020 -FEC C1B NB double 1.337 0.020 1.337 0.020 -FEC C1B CHB single 1.483 0.020 1.483 0.020 -FEC NB FE single 2.090 0.020 2.090 0.020 -FEC NA FE single 2.090 0.020 2.090 0.020 -FEC FE NC single 2.090 0.020 2.090 0.020 -FEC C4A NA single 1.337 0.020 1.337 0.020 -FEC CHB C4A double 1.483 0.020 1.483 0.020 -FEC HHB CHB single 1.082 0.013 0.975 0.010 -FEC HMB1 CMB single 1.089 0.010 0.989 0.005 -FEC HMB2 CMB single 1.089 0.010 0.989 0.005 -FEC HMB3 CMB single 1.089 0.010 0.989 0.005 -FEC CBB CAB single 1.524 0.020 1.524 0.020 -FEC HAB1 CAB single 1.089 0.010 0.989 0.005 -FEC HAB2 CAB single 1.089 0.010 0.989 0.005 -FEC CGB CBB single 1.510 0.020 1.510 0.020 -FEC HBB1 CBB single 1.089 0.010 0.989 0.005 -FEC HBB2 CBB single 1.089 0.010 0.989 0.005 -FEC O1B CGB deloc 1.250 0.020 1.250 0.020 -FEC O2B CGB deloc 1.250 0.020 1.250 0.020 -FEC CBC CAC single 1.524 0.020 1.524 0.020 -FEC HAC1 CAC single 1.089 0.010 0.989 0.005 -FEC HAC2 CAC single 1.089 0.010 0.989 0.005 -FEC CGC CBC single 1.510 0.020 1.510 0.020 -FEC HBC1 CBC single 1.089 0.010 0.989 0.005 -FEC HBC2 CBC single 1.089 0.010 0.989 0.005 -FEC O1C CGC deloc 1.250 0.020 1.250 0.020 -FEC O2C CGC deloc 1.250 0.020 1.250 0.020 -FEC HMC1 CMC single 1.089 0.010 0.989 0.005 -FEC HMC2 CMC single 1.089 0.010 0.989 0.005 -FEC HMC3 CMC single 1.089 0.010 0.989 0.005 -FEC C2D C3D double 1.490 0.020 1.490 0.020 -FEC CMD C2D single 1.506 0.020 1.506 0.020 -FEC C3D CAD single 1.510 0.020 1.510 0.020 -FEC CAD CBD single 1.524 0.020 1.524 0.020 -FEC HAD1 CAD single 1.089 0.010 0.989 0.005 -FEC HAD2 CAD single 1.089 0.010 0.989 0.005 -FEC CBD CGD single 1.510 0.020 1.510 0.020 -FEC HBD1 CBD single 1.089 0.010 0.989 0.005 -FEC HBD2 CBD single 1.089 0.010 0.989 0.005 -FEC O1D CGD deloc 1.250 0.020 1.250 0.020 -FEC CGD O2D deloc 1.250 0.020 1.250 0.020 -FEC HMD1 CMD single 1.089 0.010 0.989 0.005 -FEC HMD2 CMD single 1.089 0.010 0.989 0.005 -FEC HMD3 CMD single 1.089 0.010 0.989 0.005 -FEC HMA1 CMA single 1.089 0.010 0.989 0.005 -FEC HMA2 CMA single 1.089 0.010 0.989 0.005 -FEC HMA3 CMA single 1.089 0.010 0.989 0.005 +FEC ND FE SING n 1.93 0.08 1.93 0.08 +FEC NB FE SING n 1.93 0.08 1.93 0.08 +FEC FE NA SING n 1.93 0.08 1.93 0.08 +FEC FE NC SING n 1.93 0.08 1.93 0.08 +FEC O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +FEC CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +FEC CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CAA C3A SINGLE n 1.502 0.0100 1.502 0.0100 +FEC C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +FEC C3A C4A SINGLE y 1.374 0.0147 1.374 0.0147 +FEC C2A C1A SINGLE y 1.361 0.0165 1.361 0.0165 +FEC C2A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +FEC C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +FEC C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +FEC CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +FEC C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +FEC C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +FEC ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +FEC C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +FEC C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +FEC CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +FEC C4C C3C DOUBLE y 1.361 0.0165 1.361 0.0165 +FEC C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +FEC C3C C2C SINGLE y 1.361 0.0149 1.361 0.0149 +FEC C3C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +FEC C2C C1C DOUBLE y 1.374 0.0147 1.374 0.0147 +FEC C2C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +FEC C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +FEC C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +FEC CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +FEC C4B C3B SINGLE y 1.374 0.0147 1.374 0.0147 +FEC C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +FEC C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 +FEC C3B CAB SINGLE n 1.502 0.0100 1.502 0.0100 +FEC C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +FEC C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +FEC C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +FEC C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +FEC NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +FEC C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +FEC CAB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CBB CGB SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CGB O1B DOUBLE n 1.249 0.0161 1.249 0.0161 +FEC CGB O2B SINGLE n 1.249 0.0161 1.249 0.0161 +FEC CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CBC CGC SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CGC O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +FEC CGC O2C SINGLE n 1.249 0.0161 1.249 0.0161 +FEC C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +FEC C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +FEC C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +FEC CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +FEC CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +FEC CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +FEC CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +FEC CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +FEC CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +FEC CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +FEC CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CAB HAB1 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CAB HAB2 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CBB HBB1 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CBB HBB2 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +FEC CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +FEC CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +FEC CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -302,168 +390,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEC O2D CGD O1D 123.000 3.000 -FEC O2D CGD CBD 118.500 3.000 -FEC O1D CGD CBD 118.500 3.000 -FEC CGD CBD HBD1 109.470 3.000 -FEC CGD CBD HBD2 109.470 3.000 -FEC CGD CBD CAD 109.470 3.000 -FEC HBD1 CBD HBD2 107.900 3.000 -FEC HBD1 CBD CAD 109.470 3.000 -FEC HBD2 CBD CAD 109.470 3.000 -FEC CBD CAD HAD1 109.470 3.000 -FEC CBD CAD HAD2 109.470 3.000 -FEC CBD CAD C3D 109.470 3.000 -FEC HAD1 CAD HAD2 107.900 3.000 -FEC HAD1 CAD C3D 109.470 3.000 -FEC HAD2 CAD C3D 109.470 3.000 -FEC CAD C3D C4D 126.000 3.000 -FEC CAD C3D C2D 126.000 3.000 -FEC C4D C3D C2D 108.000 3.000 -FEC C3D C4D CHA 117.000 3.000 -FEC C3D C4D ND 108.000 3.000 -FEC CHA C4D ND 108.000 3.000 -FEC C4D CHA HHA 120.000 3.000 -FEC C4D CHA C1A 120.000 3.000 -FEC HHA CHA C1A 120.000 3.000 -FEC C3D C2D CMD 126.000 3.000 -FEC C3D C2D C1D 108.000 3.000 -FEC CMD C2D C1D 126.000 3.000 -FEC C2D CMD HMD3 109.470 3.000 -FEC C2D CMD HMD2 109.470 3.000 -FEC C2D CMD HMD1 109.470 3.000 -FEC HMD3 CMD HMD2 109.470 3.000 -FEC HMD3 CMD HMD1 109.470 3.000 -FEC HMD2 CMD HMD1 109.470 3.000 -FEC C2D C1D CHD 117.000 3.000 -FEC C2D C1D ND 108.000 3.000 -FEC CHD C1D ND 108.000 3.000 -FEC C1D CHD HHD 120.000 3.000 -FEC C1D CHD C4C 120.000 3.000 -FEC HHD CHD C4C 120.000 3.000 -FEC CHD C4C NC 108.000 3.000 -FEC CHD C4C C3C 117.000 3.000 -FEC NC C4C C3C 108.000 3.000 -FEC C4C NC C1C 108.000 3.000 -FEC C4C NC FE 126.000 3.000 -FEC C1C NC FE 126.000 3.000 -FEC NC C1C C2C 108.000 3.000 -FEC NC C1C CHC 108.000 3.000 -FEC C2C C1C CHC 117.000 3.000 -FEC C1C C2C CAC 126.000 3.000 -FEC C1C C2C C3C 108.000 3.000 -FEC CAC C2C C3C 126.000 3.000 -FEC C2C CAC HAC1 109.470 3.000 -FEC C2C CAC HAC2 109.470 3.000 -FEC C2C CAC CBC 109.470 3.000 -FEC HAC1 CAC HAC2 107.900 3.000 -FEC HAC1 CAC CBC 109.470 3.000 -FEC HAC2 CAC CBC 109.470 3.000 -FEC CAC CBC HBC1 109.470 3.000 -FEC CAC CBC HBC2 109.470 3.000 -FEC CAC CBC CGC 109.470 3.000 -FEC HBC1 CBC HBC2 107.900 3.000 -FEC HBC1 CBC CGC 109.470 3.000 -FEC HBC2 CBC CGC 109.470 3.000 -FEC CBC CGC O2C 118.500 3.000 -FEC CBC CGC O1C 118.500 3.000 -FEC O2C CGC O1C 123.000 3.000 -FEC C2C C3C CMC 126.000 3.000 -FEC C2C C3C C4C 108.000 3.000 -FEC CMC C3C C4C 126.000 3.000 -FEC C3C CMC HMC3 109.470 3.000 -FEC C3C CMC HMC2 109.470 3.000 -FEC C3C CMC HMC1 109.470 3.000 -FEC HMC3 CMC HMC2 109.470 3.000 -FEC HMC3 CMC HMC1 109.470 3.000 -FEC HMC2 CMC HMC1 109.470 3.000 -FEC NC FE ND 90.000 3.000 -FEC NC FE NB 90.000 3.000 -FEC NC FE NA 180.000 3.000 -FEC ND FE NB 180.000 3.000 -FEC ND FE NA 90.000 3.000 -FEC NB FE NA 90.000 3.000 -FEC FE ND C4D 109.500 3.000 -FEC FE ND C1D 109.500 3.000 -FEC C4D ND C1D 109.500 3.000 -FEC FE NB C4B 126.000 3.000 -FEC FE NB C1B 126.000 3.000 -FEC C4B NB C1B 108.000 3.000 -FEC NB C4B CHC 108.000 3.000 -FEC NB C4B C3B 108.000 3.000 -FEC CHC C4B C3B 117.000 3.000 -FEC C4B CHC HHC 120.000 3.000 -FEC C4B CHC C1C 120.000 3.000 -FEC HHC CHC C1C 120.000 3.000 -FEC FE NA C1A 126.000 3.000 -FEC FE NA C4A 126.000 3.000 -FEC C1A NA C4A 108.000 3.000 -FEC NA C1A C2A 108.000 3.000 -FEC NA C1A CHA 108.000 3.000 -FEC C2A C1A CHA 117.000 3.000 -FEC C1A C2A CMA 126.000 3.000 -FEC C1A C2A C3A 108.000 3.000 -FEC CMA C2A C3A 126.000 3.000 -FEC C2A CMA HMA3 109.470 3.000 -FEC C2A CMA HMA2 109.470 3.000 -FEC C2A CMA HMA1 109.470 3.000 -FEC HMA3 CMA HMA2 109.470 3.000 -FEC HMA3 CMA HMA1 109.470 3.000 -FEC HMA2 CMA HMA1 109.470 3.000 -FEC NA C4A C3A 108.000 3.000 -FEC NA C4A CHB 108.000 3.000 -FEC C3A C4A CHB 117.000 3.000 -FEC C4A C3A CAA 126.000 3.000 -FEC C4A C3A C2A 108.000 3.000 -FEC CAA C3A C2A 126.000 3.000 -FEC C3A CAA HAA1 109.470 3.000 -FEC C3A CAA HAA2 109.470 3.000 -FEC C3A CAA CBA 109.470 3.000 -FEC HAA1 CAA HAA2 107.900 3.000 -FEC HAA1 CAA CBA 109.470 3.000 -FEC HAA2 CAA CBA 109.470 3.000 -FEC CAA CBA HBA1 109.470 3.000 -FEC CAA CBA HBA2 109.470 3.000 -FEC CAA CBA CGA 109.470 3.000 -FEC HBA1 CBA HBA2 107.900 3.000 -FEC HBA1 CBA CGA 109.470 3.000 -FEC HBA2 CBA CGA 109.470 3.000 -FEC CBA CGA O2A 118.500 3.000 -FEC CBA CGA O1A 118.500 3.000 -FEC O2A CGA O1A 123.000 3.000 -FEC C4A CHB HHB 120.000 3.000 -FEC C4A CHB C1B 120.000 3.000 -FEC HHB CHB C1B 120.000 3.000 -FEC CHB C1B C2B 117.000 3.000 -FEC CHB C1B NB 108.000 3.000 -FEC C2B C1B NB 108.000 3.000 -FEC C1B C2B CMB 126.000 3.000 -FEC C1B C2B C3B 108.000 3.000 -FEC CMB C2B C3B 126.000 3.000 -FEC C2B CMB HMB3 109.470 3.000 -FEC C2B CMB HMB2 109.470 3.000 -FEC C2B CMB HMB1 109.470 3.000 -FEC HMB3 CMB HMB2 109.470 3.000 -FEC HMB3 CMB HMB1 109.470 3.000 -FEC HMB2 CMB HMB1 109.470 3.000 -FEC C2B C3B CAB 126.000 3.000 -FEC C2B C3B C4B 108.000 3.000 -FEC CAB C3B C4B 126.000 3.000 -FEC C3B CAB HAB1 109.470 3.000 -FEC C3B CAB HAB2 109.470 3.000 -FEC C3B CAB CBB 109.470 3.000 -FEC HAB1 CAB HAB2 107.900 3.000 -FEC HAB1 CAB CBB 109.470 3.000 -FEC HAB2 CAB CBB 109.470 3.000 -FEC CAB CBB HBB1 109.470 3.000 -FEC CAB CBB HBB2 109.470 3.000 -FEC CAB CBB CGB 109.470 3.000 -FEC HBB1 CBB HBB2 107.900 3.000 -FEC HBB1 CBB CGB 109.470 3.000 -FEC HBB2 CBB CGB 109.470 3.000 -FEC CBB CGB O1B 118.500 3.000 -FEC CBB CGB O2B 118.500 3.000 -FEC O1B CGB O2B 123.000 3.000 +FEC O1A CGA O2A 124.063 1.82 +FEC O1A CGA CBA 117.968 3.00 +FEC O2A CGA CBA 117.968 3.00 +FEC CGA CBA CAA 114.716 3.00 +FEC CGA CBA HBA1 108.586 1.50 +FEC CGA CBA HBA2 108.586 1.50 +FEC CAA CBA HBA1 108.790 1.50 +FEC CAA CBA HBA2 108.790 1.50 +FEC HBA1 CBA HBA2 107.505 1.50 +FEC CBA CAA C3A 113.932 3.00 +FEC CBA CAA HAA1 108.631 1.50 +FEC CBA CAA HAA2 108.631 1.50 +FEC C3A CAA HAA1 109.001 1.50 +FEC C3A CAA HAA2 109.001 1.50 +FEC HAA1 CAA HAA2 107.419 2.31 +FEC CAA C3A C2A 125.990 1.50 +FEC CAA C3A C4A 125.377 3.00 +FEC C2A C3A C4A 108.632 3.00 +FEC C3A C2A C1A 108.632 3.00 +FEC C3A C2A CMA 124.744 3.00 +FEC C1A C2A CMA 126.624 1.50 +FEC C2A C1A CHA 128.506 3.00 +FEC C2A C1A NA 108.743 1.50 +FEC CHA C1A NA 122.751 3.00 +FEC C1A CHA C4D 124.237 3.00 +FEC C1A CHA HHA 117.882 3.00 +FEC C4D CHA HHA 117.882 3.00 +FEC CHA C4D ND 122.751 3.00 +FEC CHA C4D C3D 128.506 3.00 +FEC ND C4D C3D 108.743 1.50 +FEC C4D ND C1D 105.249 3.00 +FEC ND C1D CHD 122.751 3.00 +FEC ND C1D C2D 108.743 1.50 +FEC CHD C1D C2D 128.506 3.00 +FEC C1D CHD C4C 124.237 3.00 +FEC C1D CHD HHD 117.882 3.00 +FEC C4C CHD HHD 117.882 3.00 +FEC CHD C4C C3C 128.506 3.00 +FEC CHD C4C NC 122.751 3.00 +FEC C3C C4C NC 108.743 1.50 +FEC C4C C3C C2C 108.632 3.00 +FEC C4C C3C CMC 126.624 1.50 +FEC C2C C3C CMC 124.744 3.00 +FEC C3C C2C C1C 108.632 3.00 +FEC C3C C2C CAC 125.990 1.50 +FEC C1C C2C CAC 125.377 3.00 +FEC C2C C1C CHC 128.506 3.00 +FEC C2C C1C NC 108.743 1.50 +FEC CHC C1C NC 122.751 3.00 +FEC C1C CHC C4B 124.237 3.00 +FEC C1C CHC HHC 117.882 3.00 +FEC C4B CHC HHC 117.882 3.00 +FEC CHC C4B C3B 128.506 3.00 +FEC CHC C4B NB 122.751 3.00 +FEC C3B C4B NB 108.743 1.50 +FEC C4B C3B C2B 108.632 3.00 +FEC C4B C3B CAB 125.377 3.00 +FEC C2B C3B CAB 125.990 1.50 +FEC C3B C2B C1B 108.632 3.00 +FEC C3B C2B CMB 124.744 3.00 +FEC C1B C2B CMB 126.624 1.50 +FEC C2B C1B NB 108.743 1.50 +FEC C2B C1B CHB 128.506 3.00 +FEC NB C1B CHB 122.751 3.00 +FEC C4B NB C1B 105.249 3.00 +FEC C1A NA C4A 105.249 3.00 +FEC C3A C4A NA 108.743 1.50 +FEC C3A C4A CHB 128.506 3.00 +FEC NA C4A CHB 122.751 3.00 +FEC C1B CHB C4A 124.237 3.00 +FEC C1B CHB HHB 117.882 3.00 +FEC C4A CHB HHB 117.882 3.00 +FEC C4C NC C1C 105.249 3.00 +FEC C2B CMB HMB1 109.572 1.50 +FEC C2B CMB HMB2 109.572 1.50 +FEC C2B CMB HMB3 109.572 1.50 +FEC HMB1 CMB HMB2 109.322 1.87 +FEC HMB1 CMB HMB3 109.322 1.87 +FEC HMB2 CMB HMB3 109.322 1.87 +FEC C3B CAB CBB 113.932 3.00 +FEC C3B CAB HAB1 109.001 1.50 +FEC C3B CAB HAB2 109.001 1.50 +FEC CBB CAB HAB1 108.631 1.50 +FEC CBB CAB HAB2 108.631 1.50 +FEC HAB1 CAB HAB2 107.419 2.31 +FEC CAB CBB CGB 114.716 3.00 +FEC CAB CBB HBB1 108.790 1.50 +FEC CAB CBB HBB2 108.790 1.50 +FEC CGB CBB HBB1 108.586 1.50 +FEC CGB CBB HBB2 108.586 1.50 +FEC HBB1 CBB HBB2 107.505 1.50 +FEC CBB CGB O1B 117.968 3.00 +FEC CBB CGB O2B 117.968 3.00 +FEC O1B CGB O2B 124.063 1.82 +FEC C2C CAC CBC 113.932 3.00 +FEC C2C CAC HAC1 109.001 1.50 +FEC C2C CAC HAC2 109.001 1.50 +FEC CBC CAC HAC1 108.631 1.50 +FEC CBC CAC HAC2 108.631 1.50 +FEC HAC1 CAC HAC2 107.419 2.31 +FEC CAC CBC CGC 114.716 3.00 +FEC CAC CBC HBC1 108.790 1.50 +FEC CAC CBC HBC2 108.790 1.50 +FEC CGC CBC HBC1 108.586 1.50 +FEC CGC CBC HBC2 108.586 1.50 +FEC HBC1 CBC HBC2 107.505 1.50 +FEC CBC CGC O1C 117.968 3.00 +FEC CBC CGC O2C 117.968 3.00 +FEC O1C CGC O2C 124.063 1.82 +FEC C3C CMC HMC1 109.572 1.50 +FEC C3C CMC HMC2 109.572 1.50 +FEC C3C CMC HMC3 109.572 1.50 +FEC HMC1 CMC HMC2 109.322 1.87 +FEC HMC1 CMC HMC3 109.322 1.87 +FEC HMC2 CMC HMC3 109.322 1.87 +FEC C1D C2D C3D 108.632 3.00 +FEC C1D C2D CMD 126.624 1.50 +FEC C3D C2D CMD 124.744 3.00 +FEC C4D C3D C2D 108.632 3.00 +FEC C4D C3D CAD 125.377 3.00 +FEC C2D C3D CAD 125.990 1.50 +FEC C3D CAD CBD 113.932 3.00 +FEC C3D CAD HAD1 109.001 1.50 +FEC C3D CAD HAD2 109.001 1.50 +FEC CBD CAD HAD1 108.631 1.50 +FEC CBD CAD HAD2 108.631 1.50 +FEC HAD1 CAD HAD2 107.419 2.31 +FEC CAD CBD CGD 114.716 3.00 +FEC CAD CBD HBD1 108.790 1.50 +FEC CAD CBD HBD2 108.790 1.50 +FEC CGD CBD HBD1 108.586 1.50 +FEC CGD CBD HBD2 108.586 1.50 +FEC HBD1 CBD HBD2 107.505 1.50 +FEC CBD CGD O1D 117.968 3.00 +FEC CBD CGD O2D 117.968 3.00 +FEC O1D CGD O2D 124.063 1.82 +FEC C2D CMD HMD1 109.572 1.50 +FEC C2D CMD HMD2 109.572 1.50 +FEC C2D CMD HMD3 109.572 1.50 +FEC HMD1 CMD HMD2 109.322 1.87 +FEC HMD1 CMD HMD3 109.322 1.87 +FEC HMD2 CMD HMD3 109.322 1.87 +FEC C2A CMA HMA1 109.572 1.50 +FEC C2A CMA HMA2 109.572 1.50 +FEC C2A CMA HMA3 109.572 1.50 +FEC HMA1 CMA HMA2 109.322 1.87 +FEC HMA1 CMA HMA3 109.322 1.87 +FEC HMA2 CMA HMA3 109.322 1.87 +FEC ND FE NA 90.028 8.225 +FEC ND FE NC 90.028 8.225 +FEC ND FE NB 180.0 13.174 +FEC NA FE NC 180.0 13.174 +FEC NA FE NB 90.028 8.225 +FEC NC FE NB 90.028 8.225 loop_ _chem_comp_tor.comp_id @@ -475,146 +555,184 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FEC var_1 O2D CGD CBD CAD -48.467 20.000 3 -FEC var_2 CGD CBD CAD C3D 153.386 20.000 3 -FEC var_3 CBD CAD C3D C2D -89.169 20.000 2 -FEC CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -FEC CONST_2 C3D C4D ND FE 180.000 0.000 0 -FEC var_4 C3D C4D CHA C1A 180.000 20.000 1 -FEC CONST_3 CAD C3D C2D C1D 180.000 0.000 0 -FEC var_5 C3D C2D CMD HMD1 0.020 20.000 1 -FEC CONST_4 C3D C2D C1D CHD 180.000 0.000 0 -FEC var_6 C2D C1D CHD C4C 180.000 20.000 1 -FEC var_7 C1D CHD C4C NC 0.000 20.000 1 -FEC CONST_5 CHD C4C C3C C2C 180.000 0.000 0 -FEC CONST_6 CHD C4C NC FE 0.000 0.000 0 -FEC CONST_7 C4C NC C1C C2C 0.000 0.000 0 -FEC var_8 NC C1C CHC C4B 0.000 20.000 1 -FEC CONST_8 NC C1C C2C C3C 0.000 0.000 0 -FEC var_9 C1C C2C CAC CBC -42.835 20.000 2 -FEC var_10 C2C CAC CBC CGC 172.780 20.000 3 -FEC var_11 CAC CBC CGC O1C -25.632 20.000 3 -FEC CONST_9 C1C C2C C3C CMC 180.000 0.000 0 -FEC var_12 C2C C3C CMC HMC1 -4.005 20.000 1 -FEC var_13 C4C NC FE ND 0.000 20.000 1 -FEC var_14 C1D ND FE NC 0.000 20.000 1 -FEC CONST_10 FE ND C1D C2D 180.000 0.000 0 -FEC var_15 C4B NB FE NC 0.000 20.000 1 -FEC CONST_11 FE NB C4B CHC 0.000 0.000 0 -FEC CONST_12 NB C4B C3B C2B 0.000 0.000 0 -FEC var_16 NB C4B CHC C1C 0.000 20.000 1 -FEC var_17 C1A NA FE ND 0.000 20.000 1 -FEC CONST_13 FE NA C1A C2A 180.000 0.000 0 -FEC var_18 NA C1A CHA C4D 0.000 20.000 1 -FEC CONST_14 NA C1A C2A CMA 180.000 0.000 0 -FEC var_19 C1A C2A CMA HMA1 -0.132 20.000 1 -FEC CONST_15 FE NA C4A CHB 0.000 0.000 0 -FEC CONST_16 NA C4A C3A CAA 180.000 0.000 0 -FEC CONST_17 C4A C3A C2A C1A 0.000 0.000 0 -FEC var_20 C4A C3A CAA CBA -78.283 20.000 2 -FEC var_21 C3A CAA CBA CGA -164.422 20.000 3 -FEC var_22 CAA CBA CGA O1A 113.280 20.000 3 -FEC var_23 NA C4A CHB C1B 0.000 20.000 1 -FEC var_24 C4A CHB C1B C2B 180.000 20.000 1 -FEC CONST_18 CHB C1B NB FE 0.000 0.000 0 -FEC CONST_19 CHB C1B C2B C3B 180.000 0.000 0 -FEC var_25 C1B C2B CMB HMB1 1.254 20.000 1 -FEC CONST_20 C1B C2B C3B CAB 180.000 0.000 0 -FEC var_26 C2B C3B CAB CBB -75.485 20.000 2 -FEC var_27 C3B CAB CBB CGB 164.640 20.000 3 -FEC var_28 CAB CBB CGB O2B 158.805 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FEC chir_02 FE NC NA ND cross2 +FEC const_43 C2D C1D ND C4D 0.000 0.0 1 +FEC sp2_sp2_69 C2D C1D CHD C4C 180.000 5.0 2 +FEC sp2_sp2_72 ND C1D CHD HHD 180.000 5.0 2 +FEC const_45 ND C1D C2D C3D 0.000 0.0 1 +FEC const_48 CHD C1D C2D CMD 0.000 0.0 1 +FEC sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 +FEC sp2_sp2_76 NC C4C CHD HHD 180.000 5.0 2 +FEC const_27 C2C C3C C4C NC 0.000 0.0 1 +FEC const_30 CMC C3C C4C CHD 0.000 0.0 1 +FEC const_77 C3C C4C NC C1C 0.000 0.0 1 +FEC const_31 C1C C2C C3C C4C 0.000 0.0 1 +FEC const_34 CAC C2C C3C CMC 0.000 0.0 1 +FEC sp2_sp3_19 C4C C3C CMC HMC1 150.000 20.0 6 +FEC const_35 NC C1C C2C C3C 0.000 0.0 1 +FEC const_38 CHC C1C C2C CAC 0.000 0.0 1 +FEC sp2_sp3_26 C3C C2C CAC CBC -90.000 20.0 6 +FEC sp2_sp2_79 C2C C1C CHC C4B 180.000 5.0 2 +FEC sp2_sp2_82 NC C1C CHC HHC 180.000 5.0 2 +FEC const_39 C2C C1C NC C4C 0.000 0.0 1 +FEC sp2_sp2_83 C3B C4B CHC C1C 180.000 5.0 2 +FEC sp2_sp2_86 NB C4B CHC HHC 180.000 5.0 2 +FEC const_13 C2B C3B C4B NB 0.000 0.0 1 +FEC const_16 CAB C3B C4B CHC 0.000 0.0 1 +FEC const_87 C3B C4B NB C1B 0.000 0.0 1 +FEC const_17 C1B C2B C3B C4B 0.000 0.0 1 +FEC const_20 CMB C2B C3B CAB 0.000 0.0 1 +FEC sp2_sp3_32 C4B C3B CAB CBB -90.000 20.0 6 +FEC sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +FEC const_21 NB C1B C2B C3B 0.000 0.0 1 +FEC const_24 CHB C1B C2B CMB 0.000 0.0 1 +FEC sp2_sp3_37 C3B C2B CMB HMB1 150.000 20.0 6 +FEC const_25 C2B C1B NB C4B 0.000 0.0 1 +FEC sp2_sp2_89 C2B C1B CHB C4A 180.000 5.0 2 +FEC sp2_sp2_92 NB C1B CHB HHB 180.000 5.0 2 +FEC const_11 C3A C4A NA C1A 0.000 0.0 1 +FEC sp2_sp2_93 C3A C4A CHB C1B 180.000 5.0 2 +FEC sp2_sp2_96 NA C4A CHB HHB 180.000 5.0 2 +FEC sp3_sp3_10 C3B CAB CBB CGB 180.000 10.0 3 +FEC sp2_sp3_44 O1B CGB CBB CAB 120.000 20.0 6 +FEC sp3_sp3_19 C2C CAC CBC CGC 180.000 10.0 3 +FEC sp2_sp3_50 O1C CGC CBC CAC 120.000 20.0 6 +FEC const_49 C1D C2D C3D C4D 0.000 0.0 1 +FEC const_52 CMD C2D C3D CAD 0.000 0.0 1 +FEC sp2_sp3_55 C1D C2D CMD HMD1 150.000 20.0 6 +FEC sp3_sp3_1 C3A CAA CBA CGA 180.000 10.0 3 +FEC sp2_sp3_62 C4D C3D CAD CBD -90.000 20.0 6 +FEC sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 +FEC sp2_sp3_68 O1D CGD CBD CAD 120.000 20.0 6 +FEC sp2_sp3_8 C2A C3A CAA CBA -90.000 20.0 6 +FEC const_53 C2A C3A C4A NA 0.000 0.0 1 +FEC const_56 CAA C3A C4A CHB 0.000 0.0 1 +FEC const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 +FEC const_sp2_sp2_4 CMA C2A C3A CAA 0.000 0.0 1 +FEC sp2_sp3_13 C3A C2A CMA HMA1 150.000 20.0 6 +FEC const_sp2_sp2_5 NA C1A C2A C3A 0.000 0.0 1 +FEC const_sp2_sp2_8 CHA C1A C2A CMA 0.000 0.0 1 +FEC const_sp2_sp2_9 C2A C1A NA C4A 0.000 0.0 1 +FEC sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +FEC sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +FEC sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +FEC sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +FEC const_41 C3D C4D ND C1D 0.000 0.0 1 +FEC const_65 C2D C3D C4D ND 0.000 0.0 1 +FEC const_68 CAD C3D C4D CHA 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FEC plan-1 CGA 0.020 -FEC plan-1 O1A 0.020 -FEC plan-1 O2A 0.020 -FEC plan-1 CBA 0.020 -FEC plan-2 C3A 0.020 -FEC plan-2 CAA 0.020 -FEC plan-2 C2A 0.020 -FEC plan-2 C4A 0.020 -FEC plan-2 C1A 0.020 -FEC plan-2 NA 0.020 -FEC plan-2 CMA 0.020 -FEC plan-2 CHA 0.020 -FEC plan-2 FE 0.020 -FEC plan-2 CHB 0.020 -FEC plan-2 HHA 0.020 -FEC plan-2 HHB 0.020 -FEC plan-3 CHA 0.020 -FEC plan-3 C1A 0.020 -FEC plan-3 C4D 0.020 -FEC plan-3 HHA 0.020 -FEC plan-4 C4D 0.020 -FEC plan-4 CHA 0.020 -FEC plan-4 ND 0.020 -FEC plan-4 C3D 0.020 -FEC plan-4 C1D 0.020 -FEC plan-4 C2D 0.020 -FEC plan-4 CHD 0.020 -FEC plan-4 CMD 0.020 -FEC plan-4 CAD 0.020 -FEC plan-4 HHA 0.020 -FEC plan-4 HHD 0.020 -FEC plan-5 CHD 0.020 -FEC plan-5 C1D 0.020 -FEC plan-5 C4C 0.020 -FEC plan-5 HHD 0.020 -FEC plan-6 C4C 0.020 -FEC plan-6 CHD 0.020 -FEC plan-6 C3C 0.020 -FEC plan-6 NC 0.020 -FEC plan-6 C2C 0.020 -FEC plan-6 C1C 0.020 -FEC plan-6 CMC 0.020 -FEC plan-6 CAC 0.020 -FEC plan-6 CHC 0.020 -FEC plan-6 FE 0.020 -FEC plan-6 HHD 0.020 -FEC plan-6 HHC 0.020 -FEC plan-7 CHC 0.020 -FEC plan-7 C1C 0.020 -FEC plan-7 C4B 0.020 -FEC plan-7 HHC 0.020 -FEC plan-8 C4B 0.020 -FEC plan-8 CHC 0.020 -FEC plan-8 C3B 0.020 -FEC plan-8 NB 0.020 -FEC plan-8 C2B 0.020 -FEC plan-8 C1B 0.020 -FEC plan-8 CAB 0.020 -FEC plan-8 CMB 0.020 -FEC plan-8 CHB 0.020 -FEC plan-8 FE 0.020 -FEC plan-8 HHC 0.020 -FEC plan-8 HHB 0.020 -FEC plan-9 CHB 0.020 -FEC plan-9 C1B 0.020 -FEC plan-9 C4A 0.020 -FEC plan-9 HHB 0.020 -FEC plan-10 CGB 0.020 +FEC plan-1 C1D 0.020 +FEC plan-1 C2D 0.020 +FEC plan-1 C3D 0.020 +FEC plan-1 C4D 0.020 +FEC plan-1 CAD 0.020 +FEC plan-1 CHA 0.020 +FEC plan-1 CHD 0.020 +FEC plan-1 CMD 0.020 +FEC plan-1 ND 0.020 +FEC plan-2 C1C 0.020 +FEC plan-2 C2C 0.020 +FEC plan-2 C3C 0.020 +FEC plan-2 C4C 0.020 +FEC plan-2 CAC 0.020 +FEC plan-2 CHC 0.020 +FEC plan-2 CHD 0.020 +FEC plan-2 CMC 0.020 +FEC plan-2 NC 0.020 +FEC plan-3 C1B 0.020 +FEC plan-3 C2B 0.020 +FEC plan-3 C3B 0.020 +FEC plan-3 C4B 0.020 +FEC plan-3 CAB 0.020 +FEC plan-3 CHB 0.020 +FEC plan-3 CHC 0.020 +FEC plan-3 CMB 0.020 +FEC plan-3 NB 0.020 +FEC plan-4 C1A 0.020 +FEC plan-4 C2A 0.020 +FEC plan-4 C3A 0.020 +FEC plan-4 C4A 0.020 +FEC plan-4 CAA 0.020 +FEC plan-4 CHA 0.020 +FEC plan-4 CHB 0.020 +FEC plan-4 CMA 0.020 +FEC plan-4 NA 0.020 +FEC plan-5 CBA 0.020 +FEC plan-5 CGA 0.020 +FEC plan-5 O1A 0.020 +FEC plan-5 O2A 0.020 +FEC plan-6 C1A 0.020 +FEC plan-6 C4D 0.020 +FEC plan-6 CHA 0.020 +FEC plan-6 HHA 0.020 +FEC plan-7 C1D 0.020 +FEC plan-7 C4C 0.020 +FEC plan-7 CHD 0.020 +FEC plan-7 HHD 0.020 +FEC plan-8 C1C 0.020 +FEC plan-8 C4B 0.020 +FEC plan-8 CHC 0.020 +FEC plan-8 HHC 0.020 +FEC plan-9 C1B 0.020 +FEC plan-9 C4A 0.020 +FEC plan-9 CHB 0.020 +FEC plan-9 HHB 0.020 FEC plan-10 CBB 0.020 +FEC plan-10 CGB 0.020 FEC plan-10 O1B 0.020 FEC plan-10 O2B 0.020 -FEC plan-11 CGC 0.020 FEC plan-11 CBC 0.020 +FEC plan-11 CGC 0.020 FEC plan-11 O1C 0.020 FEC plan-11 O2C 0.020 -FEC plan-12 CGD 0.020 FEC plan-12 CBD 0.020 +FEC plan-12 CGD 0.020 FEC plan-12 O1D 0.020 FEC plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FEC ring-1 C4D YES +FEC ring-1 ND YES +FEC ring-1 C1D YES +FEC ring-1 C2D YES +FEC ring-1 C3D YES +FEC ring-2 C4C YES +FEC ring-2 C3C YES +FEC ring-2 C2C YES +FEC ring-2 C1C YES +FEC ring-2 NC YES +FEC ring-3 C4B YES +FEC ring-3 C3B YES +FEC ring-3 C2B YES +FEC ring-3 C1B YES +FEC ring-3 NB YES +FEC ring-4 C3A YES +FEC ring-4 C2A YES +FEC ring-4 C1A YES +FEC ring-4 NA YES +FEC ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEC acedrg 287 "dictionary generator" +FEC acedrg_database 12 "data source" +FEC rdkit 2019.09.1 "Chemoinformatics tool" +FEC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FEC servalcat 0.4.62 'optimization tool' diff --git a/f/FEL.cif b/f/FEL.cif index b2b2d2aa23..e1f6a10503 100644 --- a/f/FEL.cif +++ b/f/FEL.cif @@ -7,28 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEL FEL 'HYDRATED FE ' NON-POLYMER 10 4 . +FEL FEL "HYDRATED FE" NON-POLYMER 9 3 . data_comp_FEL + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEL O3 O O 0.000 0.000 0.000 0.000 -FEL HO31 H H 0.000 0.000 0.000 0.000 -FEL HO32 H H 0.000 0.000 0.000 0.000 -FEL FE FE FE 3.000 0.000 0.000 0.000 -FEL O2 O O 0.000 0.000 0.000 0.000 -FEL HO22 H H 0.000 0.000 0.000 0.000 -FEL HO21 H H 0.000 0.000 0.000 0.000 -FEL O1 O O 0.000 0.000 0.000 0.000 -FEL HO12 H H 0.000 0.000 0.000 0.000 -FEL HO11 H H 0.000 0.000 0.000 0.000 +FEL FE FE FE FE 0.00 -2.637 43.398 19.388 +FEL O1 O1 O OH2 0 -1.772 41.911 19.807 +FEL O2 O2 O OH2 0 -1.257 44.425 19.807 +FEL O3 O3 O OH2 0 -1.828 42.283 17.938 +FEL HO11 HO11 H H 0 -2.323 41.349 20.160 +FEL HO12 HO12 H H 0 -1.157 42.069 20.392 +FEL HO21 HO21 H H 0 -1.488 45.255 19.749 +FEL HO22 HO22 H H 0 -0.618 44.295 19.243 +FEL HO31 HO31 H H 0 -2.436 42.074 17.363 +FEL HO32 HO32 H H 0 -1.225 42.741 17.523 loop_ _chem_comp_tree.comp_id @@ -36,35 +38,50 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FEL O3 n/a FE START -FEL HO31 O3 . . -FEL HO32 O3 . . -FEL FE O3 O1 . -FEL O2 FE HO21 . -FEL HO22 O2 . . -FEL HO21 O2 . . -FEL O1 FE HO11 . -FEL HO12 O1 . . -FEL HO11 O1 . END +FEL O3 n/a FE START +FEL HO31 O3 . . +FEL HO32 O3 . . +FEL FE O3 O1 . +FEL O2 FE HO21 . +FEL HO22 O2 . . +FEL HO21 O2 . . +FEL O1 FE HO11 . +FEL HO12 O1 . . +FEL HO11 O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEL O1 O(H)2 +FEL O2 O(H)2 +FEL O3 O(H)2 +FEL HO11 H(OH) +FEL HO12 H(OH) +FEL HO21 H(OH) +FEL HO22 H(OH) +FEL HO31 H(OH) +FEL HO32 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEL O1 FE single 2.040 0.020 2.040 0.020 -FEL O2 FE single 2.040 0.020 2.040 0.020 -FEL FE O3 single 2.040 0.020 2.040 0.020 -FEL HO11 O1 single 0.970 0.012 0.839 0.014 -FEL HO12 O1 single 0.970 0.012 0.839 0.014 -FEL HO21 O2 single 0.970 0.012 0.839 0.014 -FEL HO22 O2 single 0.970 0.012 0.839 0.014 -FEL HO31 O3 single 0.970 0.012 0.839 0.014 -FEL HO32 O3 single 0.970 0.012 0.839 0.014 +FEL FE O1 SING n 1.77 0.01 1.77 0.01 +FEL FE O2 SING n 1.77 0.01 1.77 0.01 +FEL FE O3 SING n 2.0 0.01 2.0 0.01 +FEL O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O2 HO21 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O2 HO22 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O3 HO31 SINGLE n 0.972 0.0180 0.863 0.0200 +FEL O3 HO32 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,44 +90,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEL HO31 O3 HO32 120.000 3.000 -FEL HO31 O3 FE 120.000 3.000 -FEL HO32 O3 FE 120.000 3.000 -FEL O3 FE O2 90.000 3.000 -FEL O3 FE O1 90.000 3.000 -FEL O2 FE O1 90.000 3.000 -FEL FE O2 HO22 120.000 3.000 -FEL FE O2 HO21 120.000 3.000 -FEL HO22 O2 HO21 120.000 3.000 -FEL FE O1 HO12 120.000 3.000 -FEL FE O1 HO11 120.000 3.000 -FEL HO12 O1 HO11 120.000 3.000 +FEL FE O1 HO11 109.47 5.0 +FEL FE O1 HO12 109.47 5.0 +FEL FE O2 HO21 109.47 5.0 +FEL FE O2 HO22 109.47 5.0 +FEL FE O3 HO31 109.47 5.0 +FEL FE O3 HO32 109.47 5.0 +FEL HO11 O1 HO12 107.391 3.00 +FEL HO21 O2 HO22 107.391 3.00 +FEL HO31 O3 HO32 107.391 3.00 +FEL O2 FE O1 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FEL var_1 HO31 O3 FE O2 0.000 20.000 1 -FEL var_2 HO22 O2 FE O3 0.000 20.000 1 -FEL var_3 HO12 O1 FE O3 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEL acedrg 289 "dictionary generator" +FEL acedrg_database 12 "data source" +FEL rdkit 2019.09.1 "Chemoinformatics tool" +FEL servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FEL chir_01 FE O3 . O2 cross4 O1 . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FEL servalcat 0.4.62 'optimization tool' diff --git a/f/FEM.cif b/f/FEM.cif index a7e59246f1..4b022b365f 100644 --- a/f/FEM.cif +++ b/f/FEM.cif @@ -7,55 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEM FEM 'N-(2-FERROCENYLETHYL)MALEIMIDE ' NON-POLYMER 37 20 . +FEM FEM N-(2-FERROCENYLETHYL)MALEIMIDE NON-POLYMER 36 19 . data_comp_FEM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEM O19 O O 0.000 34.699 20.757 100.004 -FEM C17 C C 0.000 34.458 21.339 98.948 -FEM C16 C CH2 0.000 34.005 22.769 98.866 -FEM H161 H H 0.000 34.810 23.476 99.077 -FEM H162 H H 0.000 33.158 22.978 99.523 -FEM C15 C CH2 0.000 33.560 22.914 97.380 -FEM H151 H H 0.000 33.985 23.796 96.895 -FEM H152 H H 0.000 32.474 22.923 97.262 -FEM C14 C C 0.000 34.125 21.670 96.747 -FEM O18 O O 0.000 34.152 21.477 95.549 -FEM N13 N N 0.000 34.551 20.830 97.698 -FEM C12 C CH2 0.000 35.077 19.495 97.431 -FEM H121 H H 0.000 34.754 19.166 96.441 -FEM H122 H H 0.000 34.705 18.798 98.184 -FEM C11 C CH2 0.000 36.620 19.537 97.484 -FEM H111 H H 0.000 36.932 20.017 98.414 -FEM H112 H H 0.000 36.990 20.116 96.635 -FEM C1 C CT 0.000 37.190 18.121 97.424 -FEM C5 C CH1 0.000 37.499 17.312 98.525 -FEM H5 H H 0.000 37.408 17.597 99.582 -FEM C4 C CH1 0.000 37.906 16.069 98.043 -FEM H4 H H 0.000 38.197 15.204 98.655 -FEM C3 C CH1 0.000 37.851 16.106 96.644 -FEM H3 H H 0.000 38.091 15.275 95.966 -FEM C2 C CH1 0.000 37.408 17.373 96.264 -FEM H2 H H 0.000 37.236 17.715 95.234 -FEM FE FE FE 0.000 39.188 17.553 97.332 -FEM C10 C CH1 0.000 40.890 17.788 96.150 -FEM H10 H H 0.000 40.988 17.499 95.094 -FEM C6 C CH1 0.000 41.193 16.985 97.253 -FEM H6 H H 0.000 41.571 15.954 97.216 -FEM C9 C CH1 0.000 40.480 19.036 96.625 -FEM H9 H H 0.000 40.196 19.901 96.009 -FEM C8 C CH1 0.000 40.529 19.002 98.020 -FEM H8 H H 0.000 40.288 19.836 98.694 -FEM C7 C CH1 0.000 40.970 17.735 98.408 -FEM H7 H H 0.000 41.139 17.398 99.440 +FEM FE FE FE FE 2.00 39.193 17.545 97.255 +FEM C1 C1 C CR5 0 37.243 18.063 97.518 +FEM C2 C2 C CR15 0 37.448 17.602 96.211 +FEM C3 C3 C CR15 -1 37.933 16.271 96.281 +FEM C4 C4 C CR15 0 38.023 15.920 97.645 +FEM C5 C5 C CR15 0 37.593 17.038 98.405 +FEM C6 C6 C CR15 0 41.114 17.056 97.731 +FEM C7 C7 C CR15 0 40.686 18.163 98.498 +FEM C8 C8 C CR15 0 40.330 19.200 97.608 +FEM C9 C9 C CR15 0 40.538 18.735 96.290 +FEM C10 C10 C CR15 -1 41.023 17.410 96.367 +FEM C11 C11 C CH2 0 36.736 19.421 97.898 +FEM C12 C12 C CH2 0 35.221 19.508 97.939 +FEM N13 N13 N NR5 0 34.754 20.896 97.932 +FEM C14 C14 C CR5 0 34.460 21.612 96.784 +FEM C15 C15 C CH2 0 33.594 22.772 97.177 +FEM C16 C16 C CH2 0 33.638 22.796 98.691 +FEM C17 C17 C CR5 0 34.524 21.647 99.071 +FEM O18 O18 O O 0 34.862 21.332 95.649 +FEM O19 O19 O O 0 34.988 21.402 100.190 +FEM H2 H2 H H 0 37.288 18.099 95.426 +FEM H3 H3 H H 0 38.154 15.721 95.550 +FEM H4 H4 H H 0 38.316 15.094 97.988 +FEM H5 H5 H H 0 37.548 17.092 99.346 +FEM H6 H6 H H 0 41.408 16.229 98.070 +FEM H7 H7 H H 0 40.645 18.202 99.438 +FEM H8 H8 H H 0 40.011 20.051 97.850 +FEM H9 H9 H H 0 40.382 19.222 95.501 +FEM H10 H10 H H 0 41.246 16.860 95.637 +FEM H111 H111 H H 0 37.075 20.078 97.256 +FEM H112 H112 H H 0 37.091 19.657 98.780 +FEM H121 H121 H H 0 34.892 19.064 98.750 +FEM H122 H122 H H 0 34.847 19.040 97.163 +FEM H151 H151 H H 0 32.684 22.644 96.858 +FEM H152 H152 H H 0 33.943 23.601 96.807 +FEM H161 H161 H H 0 32.747 22.680 99.065 +FEM H162 H162 H H 0 34.007 23.636 99.014 loop_ _chem_comp_tree.comp_id @@ -63,111 +65,153 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FEM O19 n/a C17 START -FEM C17 O19 N13 . -FEM C16 C17 C15 . -FEM H161 C16 . . -FEM H162 C16 . . -FEM C15 C16 C14 . -FEM H151 C15 . . -FEM H152 C15 . . -FEM C14 C15 O18 . -FEM O18 C14 . . -FEM N13 C17 C12 . -FEM C12 N13 C11 . -FEM H121 C12 . . -FEM H122 C12 . . -FEM C11 C12 C1 . -FEM H111 C11 . . -FEM H112 C11 . . -FEM C1 C11 C5 . -FEM C5 C1 FE . -FEM H5 C5 . . -FEM C4 C5 C3 . -FEM H4 C4 . . -FEM C3 C4 C2 . -FEM H3 C3 . . -FEM C2 C3 H2 . -FEM H2 C2 . . -FEM FE C5 C10 . -FEM C10 FE C9 . -FEM H10 C10 . . -FEM C6 C10 H6 . -FEM H6 C6 . . -FEM C9 C10 C8 . -FEM H9 C9 . . -FEM C8 C9 C7 . -FEM H8 C8 . . -FEM C7 C8 H7 . -FEM H7 C7 . END -FEM FE C1 . ADD -FEM FE C2 . ADD -FEM FE C3 . ADD -FEM FE C4 . ADD -FEM FE C6 . ADD -FEM FE C7 . ADD -FEM FE C8 . ADD -FEM FE C9 . ADD -FEM C1 C2 . ADD -FEM C6 C7 . ADD -FEM N13 C14 . ADD +FEM O19 n/a C17 START +FEM C17 O19 N13 . +FEM C16 C17 C15 . +FEM H161 C16 . . +FEM H162 C16 . . +FEM C15 C16 C14 . +FEM H151 C15 . . +FEM H152 C15 . . +FEM C14 C15 O18 . +FEM O18 C14 . . +FEM N13 C17 C12 . +FEM C12 N13 C11 . +FEM H121 C12 . . +FEM H122 C12 . . +FEM C11 C12 C1 . +FEM H111 C11 . . +FEM H112 C11 . . +FEM C1 C11 C5 . +FEM C5 C1 FE . +FEM H5 C5 . . +FEM C4 C5 C3 . +FEM H4 C4 . . +FEM C3 C4 C2 . +FEM H3 C3 . . +FEM C2 C3 H2 . +FEM H2 C2 . . +FEM FE C5 C10 . +FEM C10 FE C9 . +FEM H10 C10 . . +FEM C6 C10 H6 . +FEM H6 C6 . . +FEM C9 C10 C8 . +FEM H9 C9 . . +FEM C8 C9 C7 . +FEM H8 C8 . . +FEM C7 C8 H7 . +FEM H7 C7 . END +FEM FE C1 . ADD +FEM FE C2 . ADD +FEM FE C3 . ADD +FEM FE C4 . ADD +FEM FE C6 . ADD +FEM FE C7 . ADD +FEM FE C8 . ADD +FEM FE C9 . ADD +FEM C1 C2 . ADD +FEM C6 C7 . ADD +FEM N13 C14 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FEM C1 C[5a](C[5a]C[5a]H)2(CCHH){2|H<1>} +FEM C2 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +FEM C3 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +FEM C4 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +FEM C5 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +FEM C6 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C7 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C8 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C9 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C10 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +FEM C11 C(C[5a]C[5a]2)(CN[5]HH)(H)2 +FEM C12 C(N[5]C[5]2)(CC[5a]HH)(H)2 +FEM N13 N[5](C[5]C[5]O)2(CCHH){4|H<1>} +FEM C14 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +FEM C15 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +FEM C16 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +FEM C17 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +FEM O18 O(C[5]C[5]N[5]) +FEM O19 O(C[5]C[5]N[5]) +FEM H2 H(C[5a]C[5a]2) +FEM H3 H(C[5a]C[5a]2) +FEM H4 H(C[5a]C[5a]2) +FEM H5 H(C[5a]C[5a]2) +FEM H6 H(C[5a]C[5a]2) +FEM H7 H(C[5a]C[5a]2) +FEM H8 H(C[5a]C[5a]2) +FEM H9 H(C[5a]C[5a]2) +FEM H10 H(C[5a]C[5a]2) +FEM H111 H(CC[5a]CH) +FEM H112 H(CC[5a]CH) +FEM H121 H(CN[5]CH) +FEM H122 H(CN[5]CH) +FEM H151 H(C[5]C[5]2H) +FEM H152 H(C[5]C[5]2H) +FEM H161 H(C[5]C[5]2H) +FEM H162 H(C[5]C[5]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEM FE C1 single 1.997 0.020 1.997 0.020 -FEM FE C2 single 2.000 0.020 2.000 0.020 -FEM FE C3 single 2.000 0.020 2.000 0.020 -FEM FE C4 single 2.000 0.020 2.000 0.020 -FEM FE C5 single 2.000 0.020 2.000 0.020 -FEM FE C6 single 2.000 0.020 2.000 0.020 -FEM FE C7 single 2.000 0.020 2.000 0.020 -FEM FE C8 single 2.000 0.020 2.000 0.020 -FEM FE C9 single 2.000 0.020 2.000 0.020 -FEM C10 FE single 2.000 0.020 2.000 0.020 -FEM C1 C2 double 1.524 0.020 1.524 0.020 -FEM C5 C1 single 1.524 0.020 1.524 0.020 -FEM C1 C11 single 1.524 0.020 1.524 0.020 -FEM C2 C3 single 1.524 0.020 1.524 0.020 -FEM H2 C2 single 1.089 0.010 0.989 0.005 -FEM C3 C4 single 1.524 0.020 1.524 0.020 -FEM H3 C3 single 1.089 0.010 0.989 0.005 -FEM C4 C5 double 1.524 0.020 1.524 0.020 -FEM H4 C4 single 1.089 0.010 0.989 0.005 -FEM H5 C5 single 1.089 0.010 0.989 0.005 -FEM C6 C7 double 1.524 0.020 1.524 0.020 -FEM C6 C10 single 1.524 0.020 1.524 0.020 -FEM H6 C6 single 1.089 0.010 0.989 0.005 -FEM C7 C8 single 1.524 0.020 1.524 0.020 -FEM H7 C7 single 1.089 0.010 0.989 0.005 -FEM C8 C9 double 1.524 0.020 1.524 0.020 -FEM H8 C8 single 1.089 0.010 0.989 0.005 -FEM C9 C10 single 1.524 0.020 1.524 0.020 -FEM H9 C9 single 1.089 0.010 0.989 0.005 -FEM H10 C10 single 1.089 0.010 0.989 0.005 -FEM C11 C12 single 1.524 0.020 1.524 0.020 -FEM H111 C11 single 1.089 0.010 0.989 0.005 -FEM H112 C11 single 1.089 0.010 0.989 0.005 -FEM C12 N13 single 1.455 0.020 1.455 0.020 -FEM H121 C12 single 1.089 0.010 0.989 0.005 -FEM H122 C12 single 1.089 0.010 0.989 0.005 -FEM N13 C14 single 1.330 0.020 1.330 0.020 -FEM N13 C17 single 1.330 0.020 1.330 0.020 -FEM C14 C15 single 1.510 0.020 1.510 0.020 -FEM O18 C14 double 1.220 0.020 1.220 0.020 -FEM C15 C16 single 1.524 0.020 1.524 0.020 -FEM H151 C15 single 1.089 0.010 0.989 0.005 -FEM H152 C15 single 1.089 0.010 0.989 0.005 -FEM C16 C17 single 1.510 0.020 1.510 0.020 -FEM H161 C16 single 1.089 0.010 0.989 0.005 -FEM H162 C16 single 1.089 0.010 0.989 0.005 -FEM C17 O19 double 1.220 0.020 1.220 0.020 +FEM FE C1 SING n 2.04 0.02 2.04 0.02 +FEM FE C2 SING n 2.04 0.02 2.04 0.02 +FEM FE C3 SING n 2.04 0.02 2.04 0.02 +FEM FE C4 SING n 2.04 0.02 2.04 0.02 +FEM FE C5 SING n 2.04 0.02 2.04 0.02 +FEM FE C6 SING n 2.04 0.02 2.04 0.02 +FEM FE C7 SING n 2.04 0.02 2.04 0.02 +FEM FE C8 SING n 2.04 0.02 2.04 0.02 +FEM FE C9 SING n 2.04 0.02 2.04 0.02 +FEM FE C10 SING n 2.04 0.02 2.04 0.02 +FEM C1 C2 DOUBLE y 1.383 0.0200 1.383 0.0200 +FEM C1 C5 SINGLE y 1.383 0.0200 1.383 0.0200 +FEM C1 C11 SINGLE n 1.499 0.0100 1.499 0.0100 +FEM C2 C3 SINGLE y 1.423 0.0200 1.423 0.0200 +FEM C3 C4 SINGLE y 1.411 0.0182 1.411 0.0182 +FEM C4 C5 DOUBLE y 1.423 0.0200 1.423 0.0200 +FEM C6 C7 DOUBLE y 1.411 0.0182 1.411 0.0182 +FEM C6 C10 SINGLE y 1.411 0.0182 1.411 0.0182 +FEM C7 C8 SINGLE y 1.411 0.0182 1.411 0.0182 +FEM C8 C9 DOUBLE y 1.411 0.0182 1.411 0.0182 +FEM C9 C10 SINGLE y 1.411 0.0182 1.411 0.0182 +FEM C11 C12 SINGLE n 1.516 0.0200 1.516 0.0200 +FEM C12 N13 SINGLE n 1.461 0.0100 1.461 0.0100 +FEM N13 C14 SINGLE n 1.382 0.0100 1.382 0.0100 +FEM N13 C17 SINGLE n 1.382 0.0100 1.382 0.0100 +FEM C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +FEM C14 O18 DOUBLE n 1.232 0.0175 1.232 0.0175 +FEM C15 C16 SINGLE n 1.514 0.0100 1.514 0.0100 +FEM C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +FEM C17 O19 DOUBLE n 1.232 0.0175 1.232 0.0175 +FEM C2 H2 SINGLE n 1.085 0.0150 0.943 0.0157 +FEM C3 H3 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C4 H4 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C5 H5 SINGLE n 1.085 0.0150 0.943 0.0157 +FEM C6 H6 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C7 H7 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C8 H8 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C9 H9 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C10 H10 SINGLE n 1.085 0.0150 0.941 0.0156 +FEM C11 H111 SINGLE n 1.092 0.0100 0.980 0.0157 +FEM C11 H112 SINGLE n 1.092 0.0100 0.980 0.0157 +FEM C12 H121 SINGLE n 1.092 0.0100 0.981 0.0103 +FEM C12 H122 SINGLE n 1.092 0.0100 0.981 0.0103 +FEM C15 H151 SINGLE n 1.092 0.0100 0.973 0.0180 +FEM C15 H152 SINGLE n 1.092 0.0100 0.973 0.0180 +FEM C16 H161 SINGLE n 1.092 0.0100 0.973 0.0180 +FEM C16 H162 SINGLE n 1.092 0.0100 0.973 0.0180 loop_ _chem_comp_angle.comp_id @@ -176,144 +220,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEM O19 C17 C16 120.500 3.000 -FEM O19 C17 N13 123.000 3.000 -FEM C16 C17 N13 116.500 3.000 -FEM C17 C16 H161 109.470 3.000 -FEM C17 C16 H162 109.470 3.000 -FEM C17 C16 C15 109.470 3.000 -FEM H161 C16 H162 107.900 3.000 -FEM H161 C16 C15 109.470 3.000 -FEM H162 C16 C15 109.470 3.000 -FEM C16 C15 H151 109.470 3.000 -FEM C16 C15 H152 109.470 3.000 -FEM C16 C15 C14 109.470 3.000 -FEM H151 C15 H152 107.900 3.000 -FEM H151 C15 C14 109.470 3.000 -FEM H152 C15 C14 109.470 3.000 -FEM C15 C14 O18 120.500 3.000 -FEM C15 C14 N13 116.500 3.000 -FEM O18 C14 N13 123.000 3.000 -FEM C17 N13 C12 127.000 3.000 -FEM C17 N13 C14 120.000 3.000 -FEM C12 N13 C14 127.000 3.000 -FEM N13 C12 H121 109.470 3.000 -FEM N13 C12 H122 109.470 3.000 -FEM N13 C12 C11 105.000 3.000 -FEM H121 C12 H122 107.900 3.000 -FEM H121 C12 C11 109.470 3.000 -FEM H122 C12 C11 109.470 3.000 -FEM C12 C11 H111 109.470 3.000 -FEM C12 C11 H112 109.470 3.000 -FEM C12 C11 C1 111.000 3.000 -FEM H111 C11 H112 107.900 3.000 -FEM H111 C11 C1 109.470 3.000 -FEM H112 C11 C1 109.470 3.000 -FEM C11 C1 C5 111.000 3.000 -FEM C11 C1 FE 109.500 3.000 -FEM C11 C1 C2 111.000 3.000 -FEM FE C1 C2 67.691 3.000 -FEM C5 C1 FE 67.691 3.000 -FEM C5 C1 C2 111.000 3.000 -FEM C1 C5 H5 108.340 3.000 -FEM C1 C5 C4 111.000 3.000 -FEM C1 C5 FE 67.482 3.000 -FEM H5 C5 C4 108.340 3.000 -FEM H5 C5 FE 109.500 3.000 -FEM C4 C5 FE 67.604 3.000 -FEM C5 C4 H4 108.340 3.000 -FEM C5 C4 C3 111.000 3.000 -FEM C5 C4 FE 67.604 3.000 -FEM H4 C4 C3 108.340 3.000 -FEM H4 C4 FE 109.500 3.000 -FEM C3 C4 FE 67.604 3.000 -FEM C4 C3 H3 108.340 3.000 -FEM C4 C3 C2 111.000 3.000 -FEM C4 C3 FE 67.604 3.000 -FEM H3 C3 C2 108.340 3.000 -FEM H3 C3 FE 109.500 3.000 -FEM C2 C3 FE 67.604 3.000 -FEM C3 C2 H2 108.340 3.000 -FEM C3 C2 FE 67.604 3.000 -FEM C3 C2 C1 111.000 3.000 -FEM FE C2 C1 67.482 3.000 -FEM H2 C2 FE 109.500 3.000 -FEM H2 C2 C1 108.340 3.000 -FEM C5 FE C10 180.000 3.000 -FEM C5 FE C1 44.827 3.000 -FEM C5 FE C2 90.000 3.000 -FEM C5 FE C3 90.000 3.000 -FEM C5 FE C4 44.791 3.000 -FEM C5 FE C6 90.000 3.000 -FEM C5 FE C7 90.000 3.000 -FEM C5 FE C8 90.000 3.000 -FEM C5 FE C9 90.000 3.000 -FEM C1 FE C2 44.827 3.000 -FEM C1 FE C3 90.000 3.000 -FEM C2 FE C3 44.791 3.000 -FEM C1 FE C4 90.000 3.000 -FEM C2 FE C4 90.000 3.000 -FEM C3 FE C4 44.791 3.000 -FEM C1 FE C6 180.000 3.000 -FEM C2 FE C6 90.000 3.000 -FEM C3 FE C6 90.000 3.000 -FEM C4 FE C6 90.000 3.000 -FEM C1 FE C7 90.000 3.000 -FEM C2 FE C7 180.000 3.000 -FEM C3 FE C7 90.000 3.000 -FEM C4 FE C7 90.000 3.000 -FEM C6 FE C7 44.791 3.000 -FEM C1 FE C8 90.000 3.000 -FEM C2 FE C8 90.000 3.000 -FEM C3 FE C8 180.000 3.000 -FEM C4 FE C8 90.000 3.000 -FEM C6 FE C8 90.000 3.000 -FEM C7 FE C8 44.791 3.000 -FEM C1 FE C9 90.000 3.000 -FEM C2 FE C9 90.000 3.000 -FEM C3 FE C9 90.000 3.000 -FEM C4 FE C9 180.000 3.000 -FEM C6 FE C9 90.000 3.000 -FEM C7 FE C9 90.000 3.000 -FEM C8 FE C9 44.791 3.000 -FEM C10 FE C1 90.000 3.000 -FEM C10 FE C2 90.000 3.000 -FEM C10 FE C3 90.000 3.000 -FEM C10 FE C4 90.000 3.000 -FEM C10 FE C6 44.791 3.000 -FEM C10 FE C7 90.000 3.000 -FEM C10 FE C8 90.000 3.000 -FEM C10 FE C9 44.791 3.000 -FEM FE C10 H10 109.500 3.000 -FEM FE C10 C6 67.604 3.000 -FEM FE C10 C9 67.604 3.000 -FEM H10 C10 C6 108.340 3.000 -FEM H10 C10 C9 108.340 3.000 -FEM C6 C10 C9 111.000 3.000 -FEM C10 C6 H6 108.340 3.000 -FEM C10 C6 FE 67.604 3.000 -FEM C10 C6 C7 111.000 3.000 -FEM FE C6 C7 67.604 3.000 -FEM H6 C6 FE 109.500 3.000 -FEM H6 C6 C7 108.340 3.000 -FEM C10 C9 H9 108.340 3.000 -FEM C10 C9 C8 111.000 3.000 -FEM C10 C9 FE 67.604 3.000 -FEM H9 C9 C8 108.340 3.000 -FEM H9 C9 FE 109.500 3.000 -FEM C8 C9 FE 67.604 3.000 -FEM C9 C8 H8 108.340 3.000 -FEM C9 C8 C7 111.000 3.000 -FEM C9 C8 FE 67.604 3.000 -FEM H8 C8 C7 108.340 3.000 -FEM H8 C8 FE 109.500 3.000 -FEM C7 C8 FE 67.604 3.000 -FEM C8 C7 H7 108.340 3.000 -FEM C8 C7 FE 67.604 3.000 -FEM C8 C7 C6 111.000 3.000 -FEM FE C7 C6 67.604 3.000 -FEM H7 C7 FE 109.500 3.000 -FEM H7 C7 C6 108.340 3.000 +FEM C2 C1 C5 107.579 1.50 +FEM C2 C1 C11 126.210 3.00 +FEM C5 C1 C11 126.210 3.00 +FEM C1 C2 C3 108.227 1.50 +FEM C1 C2 H2 125.345 2.86 +FEM C3 C2 H2 126.428 2.30 +FEM C2 C3 C4 107.983 1.50 +FEM C2 C3 H3 126.008 2.30 +FEM C4 C3 H3 126.008 2.30 +FEM C3 C4 C5 107.983 1.50 +FEM C3 C4 H4 126.008 2.30 +FEM C5 C4 H4 126.008 2.30 +FEM C1 C5 C4 108.227 1.50 +FEM C1 C5 H5 125.345 2.86 +FEM C4 C5 H5 126.428 2.30 +FEM C7 C6 C10 108.000 1.50 +FEM C7 C6 H6 126.000 2.30 +FEM C10 C6 H6 126.000 2.30 +FEM C6 C7 C8 108.000 1.50 +FEM C6 C7 H7 126.000 2.30 +FEM C8 C7 H7 126.000 2.30 +FEM C7 C8 C9 108.000 1.50 +FEM C7 C8 H8 126.000 2.30 +FEM C9 C8 H8 126.000 2.30 +FEM C8 C9 C10 108.000 1.50 +FEM C8 C9 H9 126.000 2.30 +FEM C10 C9 H9 126.000 2.30 +FEM C6 C10 C9 108.000 1.50 +FEM C6 C10 H10 126.000 2.30 +FEM C9 C10 H10 126.000 2.30 +FEM C1 C11 C12 113.549 3.00 +FEM C1 C11 H111 109.035 1.50 +FEM C1 C11 H112 109.035 1.50 +FEM C12 C11 H111 109.036 1.50 +FEM C12 C11 H112 109.036 1.50 +FEM H111 C11 H112 107.743 1.50 +FEM C11 C12 N13 111.610 2.33 +FEM C11 C12 H121 109.284 1.50 +FEM C11 C12 H122 109.284 1.50 +FEM N13 C12 H121 109.031 1.50 +FEM N13 C12 H122 109.031 1.50 +FEM H121 C12 H122 107.971 1.50 +FEM C12 N13 C14 123.256 3.00 +FEM C12 N13 C17 123.256 3.00 +FEM C14 N13 C17 113.488 1.50 +FEM N13 C14 C15 108.611 1.50 +FEM N13 C14 O18 124.210 1.50 +FEM C15 C14 O18 127.179 2.53 +FEM C14 C15 C16 105.304 1.50 +FEM C14 C15 H151 110.633 1.50 +FEM C14 C15 H152 110.633 1.50 +FEM C16 C15 H151 110.857 1.50 +FEM C16 C15 H152 110.857 1.50 +FEM H151 C15 H152 108.814 1.50 +FEM C15 C16 C17 105.304 1.50 +FEM C15 C16 H161 110.857 1.50 +FEM C15 C16 H162 110.857 1.50 +FEM C17 C16 H161 110.633 1.50 +FEM C17 C16 H162 110.633 1.50 +FEM H161 C16 H162 108.814 1.50 +FEM N13 C17 C16 108.611 1.50 +FEM N13 C17 O19 124.210 1.50 +FEM C16 C17 O19 127.179 2.53 +FEM C1 FE C2 40.578 0.719 +FEM C1 FE C3 68.254 0.828 +FEM C1 FE C4 68.254 0.828 +FEM C1 FE C5 40.578 0.719 +FEM C1 FE C6 158.839 7.736 +FEM C1 FE C7 123.343 5.868 +FEM C1 FE C8 108.296 2.628 +FEM C1 FE C9 123.343 5.868 +FEM C1 FE C10 158.839 7.736 +FEM C2 FE C3 40.578 0.719 +FEM C2 FE C4 68.254 0.828 +FEM C2 FE C5 68.254 0.828 +FEM C2 FE C6 158.839 7.736 +FEM C2 FE C7 158.839 7.736 +FEM C2 FE C8 123.343 5.868 +FEM C2 FE C9 108.296 2.628 +FEM C2 FE C10 123.343 5.868 +FEM C3 FE C4 40.578 0.719 +FEM C3 FE C5 68.254 0.828 +FEM C3 FE C6 123.343 5.868 +FEM C3 FE C7 158.839 7.736 +FEM C3 FE C8 158.839 7.736 +FEM C3 FE C9 123.343 5.868 +FEM C3 FE C10 108.296 2.628 +FEM C4 FE C5 40.578 0.719 +FEM C4 FE C6 108.296 2.628 +FEM C4 FE C7 123.343 5.868 +FEM C4 FE C8 158.839 7.736 +FEM C4 FE C9 158.839 7.736 +FEM C4 FE C10 123.343 5.868 +FEM C5 FE C6 123.343 5.868 +FEM C5 FE C7 108.296 2.628 +FEM C5 FE C8 123.343 5.868 +FEM C5 FE C9 158.839 7.736 +FEM C5 FE C10 158.839 7.736 +FEM C6 FE C7 40.578 0.719 +FEM C6 FE C8 68.254 0.828 +FEM C6 FE C9 68.254 0.828 +FEM C6 FE C10 40.578 0.719 +FEM C7 FE C8 40.578 0.719 +FEM C7 FE C9 68.254 0.828 +FEM C7 FE C10 68.254 0.828 +FEM C8 FE C9 40.578 0.719 +FEM C8 FE C10 68.254 0.828 +FEM C9 FE C10 40.578 0.719 loop_ _chem_comp_tor.comp_id @@ -325,66 +339,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FEM var_1 O19 C17 C16 C15 -168.509 20.000 3 -FEM var_2 C17 C16 C15 C14 -13.164 20.000 3 -FEM var_3 C16 C15 C14 O18 -170.015 20.000 3 -FEM CONST_1 O19 C17 N13 C12 0.000 0.000 0 -FEM CONST_2 C17 N13 C14 C15 0.000 0.000 0 -FEM var_4 C17 N13 C12 C11 -79.125 20.000 1 -FEM var_5 N13 C12 C11 C1 171.252 20.000 3 -FEM var_6 C12 C11 C1 C5 -92.149 20.000 1 -FEM var_7 C11 C1 C2 C3 -176.045 20.000 1 -FEM var_8 C11 C1 C5 FE -123.128 20.000 1 -FEM var_9 C1 C5 C4 C3 0.048 20.000 3 -FEM var_10 C5 C4 C3 C2 -0.070 20.000 3 -FEM var_11 C4 C3 C2 FE 60.579 20.000 3 -FEM var_12 C1 C5 FE C10 166.207 20.000 1 -FEM var_13 C5 FE C1 C11 120.826 20.000 1 -FEM var_14 C5 FE C2 C3 -80.657 20.000 1 -FEM var_15 C5 FE C3 C4 -37.422 20.000 1 -FEM var_16 C5 FE C6 C10 -179.821 20.000 1 -FEM var_17 C5 FE C7 C8 -99.603 20.000 1 -FEM var_18 C5 FE C8 C9 -142.873 20.000 1 -FEM var_19 C5 FE C9 C10 179.252 20.000 1 -FEM var_20 C5 FE C10 C9 61.528 20.000 1 -FEM var_21 C10 C6 C7 C8 0.002 20.000 3 -FEM var_22 FE C10 C9 C8 60.770 20.000 3 -FEM var_23 C10 C9 C8 C7 0.056 20.000 3 -FEM var_24 C9 C8 C7 FE -60.690 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FEM chir_01 C1 FE C2 C5 negativ -FEM chir_02 C2 FE C1 C3 positiv -FEM chir_03 C3 FE C2 C4 positiv -FEM chir_04 C4 FE C3 C5 positiv -FEM chir_05 C5 FE C1 C4 negativ -FEM chir_06 C6 FE C7 C10 positiv -FEM chir_07 C7 FE C6 C8 negativ -FEM chir_08 C8 FE C7 C9 negativ -FEM chir_09 C9 FE C8 C10 negativ -FEM chir_10 C10 FE C6 C9 positiv +FEM const_21 C5 C1 C2 C3 0.000 0.0 1 +FEM const_24 C11 C1 C2 H2 0.000 0.0 1 +FEM sp2_sp3_14 C2 C1 C11 C12 -90.000 20.0 6 +FEM const_37 C2 C1 C5 C4 0.000 0.0 1 +FEM const_40 C11 C1 C5 H5 0.000 0.0 1 +FEM sp3_sp3_10 C1 C11 C12 N13 180.000 10.0 3 +FEM sp2_sp3_20 C14 N13 C12 C11 -90.000 20.0 6 +FEM sp2_sp2_17 C15 C14 N13 C17 0.000 5.0 1 +FEM sp2_sp2_20 O18 C14 N13 C12 0.000 5.0 1 +FEM sp2_sp2_45 C16 C17 N13 C14 0.000 5.0 1 +FEM sp2_sp2_48 O19 C17 N13 C12 0.000 5.0 1 +FEM sp2_sp3_4 O18 C14 C15 C16 180.000 20.0 6 +FEM sp3_sp3_1 C14 C15 C16 C17 60.000 10.0 3 +FEM sp2_sp3_10 O19 C17 C16 C15 180.000 20.0 6 +FEM const_25 C1 C2 C3 C4 0.000 0.0 1 +FEM const_28 H2 C2 C3 H3 0.000 0.0 1 +FEM const_29 C2 C3 C4 C5 0.000 0.0 1 +FEM const_32 H3 C3 C4 H4 0.000 0.0 1 +FEM const_33 C3 C4 C5 C1 0.000 0.0 1 +FEM const_36 H4 C4 C5 H5 0.000 0.0 1 +FEM const_sp2_sp2_1 C10 C6 C7 C8 0.000 0.0 1 +FEM const_sp2_sp2_4 H6 C6 C7 H7 0.000 0.0 1 +FEM const_41 C9 C10 C6 C7 0.000 0.0 1 +FEM const_44 H10 C10 C6 H6 0.000 0.0 1 +FEM const_sp2_sp2_5 C6 C7 C8 C9 0.000 0.0 1 +FEM const_sp2_sp2_8 H7 C7 C8 H8 0.000 0.0 1 +FEM const_sp2_sp2_9 C7 C8 C9 C10 0.000 0.0 1 +FEM const_12 H8 C8 C9 H9 0.000 0.0 1 +FEM const_13 C6 C10 C9 C8 0.000 0.0 1 +FEM const_16 H10 C10 C9 H9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FEM plan-1 N13 0.020 -FEM plan-1 C12 0.020 -FEM plan-1 C14 0.020 -FEM plan-1 C17 0.020 -FEM plan-2 C14 0.020 -FEM plan-2 N13 0.020 -FEM plan-2 C15 0.020 -FEM plan-2 O18 0.020 +FEM plan-1 C1 0.020 +FEM plan-1 C11 0.020 +FEM plan-1 C2 0.020 +FEM plan-1 C3 0.020 +FEM plan-1 C4 0.020 +FEM plan-1 C5 0.020 +FEM plan-1 H2 0.020 +FEM plan-1 H3 0.020 +FEM plan-1 H4 0.020 +FEM plan-1 H5 0.020 +FEM plan-2 C10 0.020 +FEM plan-2 C6 0.020 +FEM plan-2 C7 0.020 +FEM plan-2 C8 0.020 +FEM plan-2 C9 0.020 +FEM plan-2 H10 0.020 +FEM plan-2 H6 0.020 +FEM plan-2 H7 0.020 +FEM plan-2 H8 0.020 +FEM plan-2 H9 0.020 +FEM plan-3 C12 0.020 +FEM plan-3 C14 0.020 FEM plan-3 C17 0.020 FEM plan-3 N13 0.020 -FEM plan-3 C16 0.020 -FEM plan-3 O19 0.020 +FEM plan-4 C14 0.020 +FEM plan-4 C15 0.020 +FEM plan-4 N13 0.020 +FEM plan-4 O18 0.020 +FEM plan-5 C16 0.020 +FEM plan-5 C17 0.020 +FEM plan-5 N13 0.020 +FEM plan-5 O19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FEM ring-1 C1 YES +FEM ring-1 C2 YES +FEM ring-1 C3 YES +FEM ring-1 C4 YES +FEM ring-1 C5 YES +FEM ring-2 N13 NO +FEM ring-2 C14 NO +FEM ring-2 C15 NO +FEM ring-2 C16 NO +FEM ring-2 C17 NO +FEM ring-3 C6 YES +FEM ring-3 C7 YES +FEM ring-3 C8 YES +FEM ring-3 C9 YES +FEM ring-3 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEM acedrg 290 "dictionary generator" +FEM acedrg_database 12 "data source" +FEM rdkit 2019.09.1 "Chemoinformatics tool" +FEM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FEM servalcat 0.4.62 'optimization tool' diff --git a/f/FEO.cif b/f/FEO.cif index 48880a3e89..ca2e6edd79 100644 --- a/f/FEO.cif +++ b/f/FEO.cif @@ -7,49 +7,196 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEO FEO 'MU-OXO-DIIRON ' NON-POLYMER 3 3 . +FEO FEO feo NON-POLYMER 1 1 '.' data_comp_FEO +_chem_comp.id FEO +_chem_comp.name MU-OXO-DIIRON +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe2 O" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces F2O +_chem_comp.formula_weight 127.689 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code FEO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1HMO +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -FEO FE2 FE FE 0.000 0.000 0.000 0.000 -FEO O O O2 0.000 -1.788 0.000 -0.053 -FEO FE1 FE FE 0.000 -2.257 0.000 -1.779 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FEO FE2 n/a O START -FEO O FE2 FE1 . -FEO FE1 O . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +FEO FE1 FE1 FE FE 0 0 N N N N N N 30.450 26.873 31.223 FE1 FEO 1 +FEO FE2 FE2 FE FE 0 0 N N N N N N 29.315 27.022 34.275 FE2 FEO 2 +FEO O O O O 0 1 N N N N N N 29.273 27.390 32.548 O FEO 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEO FE1 O single 1.870 0.020 1.870 0.020 -FEO O FE2 single 1.870 0.020 1.870 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +FEO FE1 O SING N N 1 1.97 0.14 1.97 0.14 +FEO FE2 O SING N N 2 1.99 0.08 1.99 0.08 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +FEO SMILES_CANONICAL CACTVS 3.341 "[Fe]O[Fe]" +FEO SMILES CACTVS 3.341 "[Fe]O[Fe]" +FEO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O([Fe])[Fe] +FEO SMILES "OpenEye OEToolkits" 1.5.0 O([Fe])[Fe] +FEO InChI InChI 1.03 InChI=1S/2Fe.O +FEO InChIKey InChI 1.03 NPMYUMBHPJGBFA-UHFFFAOYSA-N + +_pdbx_chem_comp_identifier.comp_id FEO +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.5.0 +_pdbx_chem_comp_identifier.identifier ferriooxyiron + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +FEO 'Create component' 1999-07-08 EBI +FEO 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +FEO FE1 Fe -1.300 -0.247 1 +FEO FE2 Fe 1.299 -0.253 2 +FEO O O 0.001 0.500 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +FEO FE1 O SINGLE NONE 1 +FEO FE2 O SINGLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id FEO +_pdbe_chem_comp_rdkit_properties.exactmw 127.865 +_pdbe_chem_comp_rdkit_properties.amw 127.689 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 36.013 +_pdbe_chem_comp_rdkit_properties.tpsa 9.230 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.073 +_pdbe_chem_comp_rdkit_properties.CrippenMR 1.085 +_pdbe_chem_comp_rdkit_properties.chi0v 3.324 +_pdbe_chem_comp_rdkit_properties.chi1v 1.190 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.115 +_pdbe_chem_comp_rdkit_properties.chi1n 0.289 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.999 +_pdbe_chem_comp_rdkit_properties.kappa1 3.999 +_pdbe_chem_comp_rdkit_properties.kappa2 2.999 +_pdbe_chem_comp_rdkit_properties.kappa3 2.999 +_pdbe_chem_comp_rdkit_properties.Phi 3.998 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +FEO UniChem PDBe FEO +FEO UniChem ChEBI 47411 +FEO UniChem SureChEMBL SCHEMBL328927 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +FEO FE1 1.460 -0.374 0.000 ETKDGv3 1 +FEO FE2 -1.459 -0.379 0.000 ETKDGv3 2 +FEO O -0.001 0.753 0.000 ETKDGv3 3 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -FEO FE2 O FE1 120.000 3.000 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FEO servalcat 0.4.62 'optimization tool' diff --git a/f/FES.cif b/f/FES.cif index 0518bf15be..6fa73e1aba 100644 --- a/f/FES.cif +++ b/f/FES.cif @@ -7,48 +7,220 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FES FES 'FE2/S2 (INORGANIC) CLUSTER ' NON-POLYMER 4 4 . +FES FES fes NON-POLYMER 1 1 '.' data_comp_FES +_chem_comp.id FES +_chem_comp.name "FE2/S2 (INORGANIC) CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe2 S2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 175.820 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code FES +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1CZP +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -FES S1 S S2 0.000 0.000 0.000 0.000 -FES FE2 FE FE 0.000 -1.532 -0.360 1.531 -FES S2 S S2 0.000 -2.889 0.437 0.000 -FES FE1 FE FE 0.000 -1.532 -0.360 -1.531 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FES S1 n/a FE2 START -FES FE2 S1 S2 . -FES S2 FE2 FE1 . -FES FE1 S2 . END -FES FE1 S1 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +FES FE1 FE1 FE FE 0 0 N N N N N N 16.237 5.409 27.398 FE1 FES 1 +FES FE2 FE2 FE FE 0 0 N N N N N N 16.361 2.666 27.488 FE2 FES 2 +FES S1 S1 S S 0 1 N N N N N N 17.422 4.079 28.829 S1 FES 3 +FES S2 S2 S S 0 1 N N N N N N 15.380 3.919 25.972 S2 FES 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FES FE1 S1 single 2.20 0.020 2.20 0.020 -FES FE1 S2 single 2.20 0.020 2.20 0.020 -FES FE2 S1 single 2.20 0.020 2.20 0.020 -FES S2 FE2 single 2.20 0.020 2.20 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +FES FE1 S1 SING N N 1 2.27 0.04 2.27 0.04 +FES FE1 S2 SING N N 2 2.27 0.04 2.27 0.04 +FES FE2 S1 SING N N 3 2.28 0.04 2.28 0.04 +FES FE2 S2 SING N N 4 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +FES SMILES ACDLabs 10.04 "[Fe]1S[Fe]S1" +FES SMILES_CANONICAL CACTVS 3.341 S1[Fe]S[Fe]1 +FES SMILES CACTVS 3.341 S1[Fe]S[Fe]1 +FES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S1[Fe]S[Fe]1 +FES SMILES "OpenEye OEToolkits" 1.5.0 S1[Fe]S[Fe]1 +FES InChI InChI 1.03 InChI=1S/2Fe.2S +FES InChIKey InChI 1.03 NIXDOXVAJZFRNF-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +FES "SYSTEMATIC NAME" ACDLabs 10.04 di-mu-sulfidediiron +FES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +FES 'Create component' 1999-07-08 RCSB +FES 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +FES FE1 Fe -1.024 -0.278 1 +FES FE2 Fe 1.024 0.277 2 +FES S1 S -0.277 1.024 3 +FES S2 S 0.278 -1.024 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +FES FE1 S1 SINGLE NONE 1 +FES FE1 S2 SINGLE NONE 2 +FES FE2 S1 SINGLE NONE 3 +FES FE2 S2 SINGLE NONE 4 + +_pdbe_chem_comp_substructure.comp_id FES +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]S[Fe]1' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/2Fe.2S +_pdbe_chem_comp_substructure.substructure_inchikeys NIXDOXVAJZFRNF-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +FES FE1 S1 1 +FES FE2 S1 1 +FES S1 S1 1 +FES S2 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id FES +_pdbe_chem_comp_rdkit_properties.exactmw 175.814 +_pdbe_chem_comp_rdkit_properties.amw 175.824 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 42.444 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.291 +_pdbe_chem_comp_rdkit_properties.CrippenMR 15.182 +_pdbe_chem_comp_rdkit_properties.chi0v 5.365 +_pdbe_chem_comp_rdkit_properties.chi1v 7.141 +_pdbe_chem_comp_rdkit_properties.chi2v 12.750 +_pdbe_chem_comp_rdkit_properties.chi3v 12.750 +_pdbe_chem_comp_rdkit_properties.chi4v 3.187 +_pdbe_chem_comp_rdkit_properties.chi0n 1.524 +_pdbe_chem_comp_rdkit_properties.chi1n 0.577 +_pdbe_chem_comp_rdkit_properties.chi2n 0.083 +_pdbe_chem_comp_rdkit_properties.chi3n 0.083 +_pdbe_chem_comp_rdkit_properties.chi4n 0.021 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.739 +_pdbe_chem_comp_rdkit_properties.kappa1 3.913 +_pdbe_chem_comp_rdkit_properties.kappa2 2.011 +_pdbe_chem_comp_rdkit_properties.kappa3 0.852 +_pdbe_chem_comp_rdkit_properties.Phi 1.968 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +FES UniChem PDBe FES +FES UniChem ChEBI 33739 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +FES FE1 0.658 0.900 -0.848 ETKDGv3 1 +FES FE2 -1.113 -0.674 0.570 ETKDGv3 2 +FES S1 1.304 -0.921 0.048 ETKDGv3 3 +FES S2 -0.849 0.696 -0.568 ETKDGv3 4 loop_ _chem_comp_angle.comp_id @@ -57,8 +229,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FES FE2 S1 FE1 73.700 3.00 -FES S1 FE2 S2 104.10 3.00 -FES FE2 S2 FE1 73.700 3.00 -FES S2 FE1 S1 104.10 3.00 +FES S2 FE1 S1 109.495 7.609 +FES S2 FE2 S1 109.495 7.609 +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FES servalcat 0.4.62 'optimization tool' diff --git a/f/FFE.cif b/f/FFE.cif new file mode 100644 index 0000000000..08d9f4176f --- /dev/null +++ b/f/FFE.cif @@ -0,0 +1,183 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FFE FFE "[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron" NON-POLYMER 24 13 . + +data_comp_FFE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FFE FE1 FE1 FE FE 6.00 26.121 36.824 41.552 +FFE FE2 FE2 FE FE 6.00 28.943 35.982 42.811 +FFE FE3 FE3 FE FE 7.00 32.403 36.179 43.225 +FFE O01 O01 O O -1 25.634 38.772 42.051 +FFE O03 O03 O O -1 25.731 34.869 40.994 +FFE O05 O05 O O -1 25.550 36.290 43.469 +FFE O06 O06 O O -1 25.804 37.351 39.576 +FFE O07 O07 O O -2 27.957 36.839 41.678 +FFE O09 O09 O O -1 28.454 34.323 42.862 +FFE O10 O10 O O -1 28.762 36.685 44.382 +FFE O11 O11 O O -2 30.599 36.081 42.323 +FFE O13 O13 O O -1 32.947 37.426 41.732 +FFE O14 O14 O O -1 31.903 34.222 43.286 +FFE O15 O15 O O -1 33.012 35.958 45.139 +FFE O16 O16 O O -1 31.705 37.818 44.177 +FFE O17 O17 O O -1 34.253 35.565 42.693 +FFE H1 H1 H H 0 24.782 38.892 41.948 +FFE H2 H2 H H 0 24.883 34.711 41.069 +FFE H3 H3 H H 0 24.703 36.439 43.570 +FFE H4 H4 H H 0 24.959 37.298 39.395 +FFE H5 H5 H H 0 27.594 34.278 42.947 +FFE H6 H6 H H 0 27.974 37.037 44.452 +FFE H7 H7 H H 0 32.239 37.740 41.346 +FFE H8 H8 H H 0 31.163 34.127 43.724 +FFE H9 H9 H H 0 32.322 35.942 45.661 +FFE H10 H10 H H 0 30.998 38.108 43.771 +FFE H11 H11 H H 0 34.189 34.930 42.108 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FFE O01 O(H) +FFE O03 O(H) +FFE O05 O(H) +FFE O06 O(H) +FFE O07 O +FFE O09 O(H) +FFE O10 O(H) +FFE O11 O +FFE O13 O(H) +FFE O14 O(H) +FFE O15 O(H) +FFE O16 O(H) +FFE O17 O(H) +FFE H1 H(O) +FFE H2 H(O) +FFE H3 H(O) +FFE H4 H(O) +FFE H5 H(O) +FFE H6 H(O) +FFE H7 H(O) +FFE H8 H(O) +FFE H9 H(O) +FFE H10 H(O) +FFE H11 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FFE O06 FE1 SING n 2.07 0.15 2.07 0.15 +FFE O03 FE1 SING n 2.07 0.15 2.07 0.15 +FFE FE1 O07 SING n 1.84 0.04 1.84 0.04 +FFE FE1 O01 SING n 2.07 0.15 2.07 0.15 +FFE FE1 O05 SING n 2.07 0.15 2.07 0.15 +FFE O07 FE2 SING n 1.73 0.06 1.73 0.06 +FFE O11 FE2 SING n 1.73 0.06 1.73 0.06 +FFE O11 FE3 SING n 2.02 0.02 2.02 0.02 +FFE O14 FE3 SING n 2.02 0.02 2.02 0.02 +FFE O13 FE3 SING n 2.02 0.02 2.02 0.02 +FFE FE2 O09 SING n 1.73 0.06 1.73 0.06 +FFE FE2 O10 SING n 1.73 0.06 1.73 0.06 +FFE O17 FE3 SING n 2.02 0.02 2.02 0.02 +FFE FE3 O16 SING n 2.02 0.02 2.02 0.02 +FFE FE3 O15 SING n 2.02 0.02 2.02 0.02 +FFE O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O03 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O05 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O06 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O09 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O10 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O13 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O14 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O15 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O16 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +FFE O17 H11 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FFE FE1 O06 H4 109.47 5.0 +FFE FE1 O03 H2 109.47 5.0 +FFE FE1 O01 H1 109.47 5.0 +FFE FE1 O05 H3 109.47 5.0 +FFE FE2 O09 H5 109.47 5.0 +FFE FE2 O10 H6 109.47 5.0 +FFE FE3 O14 H8 109.47 5.0 +FFE FE3 O13 H7 109.47 5.0 +FFE FE3 O17 H11 109.47 5.0 +FFE FE3 O16 H10 109.47 5.0 +FFE FE3 O15 H9 109.47 5.0 +FFE O03 FE1 O01 153.671 13.347 +FFE O03 FE1 O06 86.836 6.194 +FFE O03 FE1 O07 100.215 12.239 +FFE O03 FE1 O05 86.836 6.194 +FFE O01 FE1 O06 86.836 6.194 +FFE O01 FE1 O07 100.215 12.239 +FFE O01 FE1 O05 86.836 6.194 +FFE O06 FE1 O07 100.215 12.239 +FFE O06 FE1 O05 153.671 13.347 +FFE O07 FE1 O05 100.215 12.239 +FFE O07 FE2 O11 109.239 6.039 +FFE O07 FE2 O09 109.239 6.039 +FFE O07 FE2 O10 109.239 6.039 +FFE O11 FE2 O09 109.239 6.039 +FFE O11 FE2 O10 109.239 6.039 +FFE O09 FE2 O10 109.239 6.039 +FFE O14 FE3 O11 75.703 4.373 +FFE O14 FE3 O13 133.236 9.201 +FFE O14 FE3 O15 86.833 4.112 +FFE O14 FE3 O17 86.833 4.112 +FFE O14 FE3 O16 133.236 9.201 +FFE O11 FE3 O13 86.833 4.112 +FFE O11 FE3 O15 133.236 9.201 +FFE O11 FE3 O17 133.236 9.201 +FFE O11 FE3 O16 86.833 4.112 +FFE O13 FE3 O15 133.236 9.201 +FFE O13 FE3 O17 75.703 4.373 +FFE O13 FE3 O16 86.833 4.112 +FFE O15 FE3 O17 86.833 4.112 +FFE O15 FE3 O16 75.703 4.373 +FFE O17 FE3 O16 133.236 9.201 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FFE acedrg 290 "dictionary generator" +FFE acedrg_database 12 "data source" +FFE rdkit 2019.09.1 "Chemoinformatics tool" +FFE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FFE servalcat 0.4.62 'optimization tool' diff --git a/f/FLL.cif b/f/FLL.cif index 164bb8759c..32844fbf32 100644 --- a/f/FLL.cif +++ b/f/FLL.cif @@ -7,78 +7,80 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FLL FLL 'OCTAHEDRAL RU-PYRIDOCARBAZOLE ' NON-POLYMER 60 42 . +FLL FLL "OCTAHEDRAL RU-PYRIDOCARBAZOLE" NON-POLYMER 59 41 . data_comp_FLL + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FLL O41 O O 0.000 0.000 0.000 0.000 -FLL C33 C CR5 0.000 -0.288 1.142 0.400 -FLL N22 N NR15 0.000 0.337 1.829 1.318 -FLL HN22 H H 0.000 1.202 1.481 1.778 -FLL C34 C CR5 0.000 -0.197 2.986 1.623 -FLL O42 O O 0.000 0.226 3.814 2.452 -FLL C32 C CR56 0.000 -1.346 1.932 0.027 -FLL C35 C CR56 0.000 -1.317 3.094 0.827 -FLL C36 C CR66 0.000 -2.281 4.100 0.702 -FLL C37 C CR16 0.000 -2.284 5.261 1.402 -FLL H37 H H 0.000 -1.530 5.424 2.162 -FLL C38 C CR6 0.000 -3.223 6.233 1.168 -FLL F2 F F 0.000 -3.196 7.335 1.814 -FLL C31 C CR56 0.000 -2.365 1.791 -0.943 -FLL C24 C CR56 0.000 -3.371 2.756 -1.016 -FLL C40 C CR66 0.000 -3.319 3.920 -0.231 -FLL N23 N NR6 0.000 -4.224 4.888 -0.424 -FLL C39 C CR16 0.000 -4.169 6.024 0.230 -FLL H39 H H 0.000 -4.891 6.802 0.015 -FLL C30 C CR56 0.000 -2.653 0.921 -1.954 -FLL C29 C CR16 0.000 -1.971 -0.175 -2.454 -FLL H29 H H 0.000 -1.027 -0.478 -2.017 -FLL C28 C CR6 0.000 -2.518 -0.894 -3.539 -FLL O1 O OH1 0.000 -1.900 -1.885 -4.001 -FLL HO1 H H 0.000 -1.949 -1.846 -4.958 -FLL C27 C CR16 0.000 -3.749 -0.476 -4.089 -FLL H27 H H 0.000 -4.190 -1.020 -4.915 -FLL C26 C CR16 0.000 -4.400 0.657 -3.553 -FLL H26 H H 0.000 -5.347 0.988 -3.962 -FLL C25 C CR56 0.000 -3.816 1.338 -2.503 -FLL N21 N NT 0.000 -4.241 2.404 -1.928 -FLL RU20 RU RU 0.000 -5.539 4.147 -1.969 -FLL CL17 CL CL 0.000 -3.857 4.967 -3.671 -FLL C13 C CSP 0.000 -6.745 3.367 -3.562 -FLL O14 O O 0.000 -7.379 2.961 -4.391 -FLL N15 N N 0.000 -7.188 3.579 -0.658 -FLL C18 C CR6 0.000 -7.865 2.453 -0.435 -FLL C5 C CR16 0.000 -9.283 2.404 -0.422 -FLL H5 H H 0.000 -9.851 3.309 -0.598 -FLL C6 C CR16 0.000 -9.960 1.194 -0.182 -FLL H6 H H 0.000 -11.043 1.172 -0.165 -FLL C4 C CR16 0.000 -9.228 0.016 0.037 -FLL H4 H H 0.000 -9.746 -0.916 0.228 -FLL C3 C CR16 0.000 -7.822 0.047 0.006 -FLL H3 H H 0.000 -7.259 -0.864 0.164 -FLL C19 C CR16 0.000 -7.145 1.257 -0.229 -FLL H19 H H 0.000 -6.062 1.272 -0.251 -FLL C7 C CH2 0.000 -7.522 4.852 -0.187 -FLL H7 H H 0.000 -6.726 5.229 0.458 -FLL H7A H H 0.000 -8.455 4.804 0.379 -FLL C8 C CR6 0.000 -7.689 5.739 -1.321 -FLL N16 N NT 0.000 -6.653 6.006 -2.064 -FLL C9 C CR16 0.000 -8.912 6.296 -1.649 -FLL H9 H H 0.000 -9.789 6.088 -1.048 -FLL C10 C CR16 0.000 -8.997 7.103 -2.727 -FLL H10 H H 0.000 -9.951 7.532 -3.008 -FLL C12 C CR16 0.000 -7.879 7.381 -3.467 -FLL H12 H H 0.000 -7.934 8.037 -4.327 -FLL C11 C CR16 0.000 -6.706 6.822 -3.102 -FLL H11 H H 0.000 -5.806 7.042 -3.662 +FLL RU20 RU20 RU RU 5.00 3.519 3.093 -0.791 +FLL F2 F2 F F 0 5.109 6.765 3.372 +FLL C38 C38 C CR6 0 5.391 5.683 2.621 +FLL C39 C39 C CR16 0 4.789 5.547 1.367 +FLL N23 N23 N NRD6 -1 5.012 4.507 0.583 +FLL N21 N21 N NRD5 0 5.593 2.188 -1.143 +FLL N16 N16 N NRD6 0 2.919 5.602 -1.347 +FLL C11 C11 C CR16 0 3.333 6.511 -2.245 +FLL C12 C12 C CR16 0 2.543 7.541 -2.709 +FLL C10 C10 C CR16 0 1.267 7.662 -2.219 +FLL C9 C9 C CR16 0 0.819 6.752 -1.284 +FLL C8 C8 C CR6 0 1.664 5.738 -0.864 +FLL C7 C7 C CH2 0 1.219 4.727 0.162 +FLL C13 C13 C C -2 3.533 1.364 -0.024 +FLL O14 O14 O O 0 3.652 0.055 0.519 +FLL N15 N15 N N -1 1.483 3.357 -0.257 +FLL C18 C18 C CR6 0 0.591 2.290 -0.128 +FLL C19 C19 C CR16 0 -0.239 1.916 -1.191 +FLL C3 C3 C CR16 0 -1.094 0.837 -1.060 +FLL C4 C4 C CR16 0 -1.138 0.118 0.113 +FLL C6 C6 C CR16 0 -0.321 0.469 1.164 +FLL C5 C5 C CR16 0 0.536 1.548 1.056 +FLL CL17 CL17 CL CL -1 2.713 2.079 -2.839 +FLL C37 C37 C CR16 0 6.247 4.726 3.058 +FLL C36 C36 C CR66 0 6.520 3.607 2.250 +FLL C40 C40 C CR66 0 5.876 3.535 0.995 +FLL C35 C35 C CR56 0 7.413 2.546 2.650 +FLL C34 C34 C CR5 0 8.226 2.322 3.891 +FLL N22 N22 N NR15 0 8.895 1.124 3.728 +FLL O42 O42 O O 0 8.313 3.024 4.879 +FLL C32 C32 C CR56 0 7.651 1.437 1.799 +FLL C33 C33 C CR5 0 8.610 0.535 2.511 +FLL O41 O41 O O 0 9.073 -0.520 2.129 +FLL C31 C31 C CR56 0 6.987 1.391 0.506 +FLL C24 C24 C CR56 0 6.112 2.433 0.126 +FLL C30 C30 C CR56 0 6.946 0.416 -0.610 +FLL C25 C25 C CR56 0 6.058 0.946 -1.576 +FLL C29 C29 C CR16 0 7.508 -0.837 -0.796 +FLL C28 C28 C CR6 0 7.226 -1.536 -1.962 +FLL O1 O1 O OH1 0 7.836 -2.753 -2.099 +FLL C27 C27 C CR16 0 6.367 -0.999 -2.922 +FLL C26 C26 C CR16 0 5.771 0.242 -2.741 +FLL H39 H39 H H 0 4.194 6.216 1.069 +FLL H11 H11 H H 0 4.208 6.429 -2.586 +FLL H12 H12 H H 0 2.873 8.150 -3.349 +FLL H10 H10 H H 0 0.703 8.359 -2.516 +FLL H9 H9 H H 0 -0.044 6.816 -0.938 +FLL H7 H7 H H 0 0.258 4.829 0.335 +FLL H7A H7A H H 0 1.696 4.900 1.001 +FLL H19 H19 H H 0 -0.211 2.400 -1.999 +FLL H3 H3 H H 0 -1.655 0.596 -1.779 +FLL H4 H4 H H 0 -1.728 -0.614 0.198 +FLL H6 H6 H H 0 -0.353 -0.021 1.969 +FLL H5 H5 H H 0 1.099 1.777 1.776 +FLL H37 H37 H H 0 6.657 4.805 3.899 +FLL HN22 HN22 H H 0 9.442 0.777 4.331 +FLL H29 H29 H H 0 8.092 -1.201 -0.147 +FLL HO1 HO1 H H 0 7.605 -3.121 -2.841 +FLL H27 H27 H H 0 6.189 -1.487 -3.708 +FLL H26 H26 H H 0 5.194 0.597 -3.393 loop_ _chem_comp_tree.comp_id @@ -86,153 +88,218 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FLL O41 n/a C33 START -FLL C33 O41 C32 . -FLL N22 C33 C34 . -FLL HN22 N22 . . -FLL C34 N22 O42 . -FLL O42 C34 . . -FLL C32 C33 C31 . -FLL C35 C32 C36 . -FLL C36 C35 C37 . -FLL C37 C36 C38 . -FLL H37 C37 . . -FLL C38 C37 F2 . -FLL F2 C38 . . -FLL C31 C32 C30 . -FLL C24 C31 C40 . -FLL C40 C24 N23 . -FLL N23 C40 C39 . -FLL C39 N23 H39 . -FLL H39 C39 . . -FLL C30 C31 C29 . -FLL C29 C30 C28 . -FLL H29 C29 . . -FLL C28 C29 C27 . -FLL O1 C28 HO1 . -FLL HO1 O1 . . -FLL C27 C28 C26 . -FLL H27 C27 . . -FLL C26 C27 C25 . -FLL H26 C26 . . -FLL C25 C26 N21 . -FLL N21 C25 RU20 . -FLL RU20 N21 N15 . -FLL CL17 RU20 . . -FLL C13 RU20 O14 . -FLL O14 C13 . . -FLL N15 RU20 C7 . -FLL C18 N15 C5 . -FLL C5 C18 C6 . -FLL H5 C5 . . -FLL C6 C5 C4 . -FLL H6 C6 . . -FLL C4 C6 C3 . -FLL H4 C4 . . -FLL C3 C4 C19 . -FLL H3 C3 . . -FLL C19 C3 H19 . -FLL H19 C19 . . -FLL C7 N15 C8 . -FLL H7 C7 . . -FLL H7A C7 . . -FLL C8 C7 C9 . -FLL N16 C8 . . -FLL C9 C8 C10 . -FLL H9 C9 . . -FLL C10 C9 C12 . -FLL H10 C10 . . -FLL C12 C10 C11 . -FLL H12 C12 . . -FLL C11 C12 H11 . -FLL H11 C11 . END -FLL C38 C39 . ADD -FLL N23 RU20 . ADD -FLL RU20 N16 . ADD -FLL N21 C24 . ADD -FLL N16 C11 . ADD -FLL C18 C19 . ADD -FLL C36 C40 . ADD -FLL C35 C34 . ADD -FLL C30 C25 . ADD +FLL O41 n/a C33 START +FLL C33 O41 C32 . +FLL N22 C33 C34 . +FLL HN22 N22 . . +FLL C34 N22 O42 . +FLL O42 C34 . . +FLL C32 C33 C31 . +FLL C35 C32 C36 . +FLL C36 C35 C37 . +FLL C37 C36 C38 . +FLL H37 C37 . . +FLL C38 C37 F2 . +FLL F2 C38 . . +FLL C31 C32 C30 . +FLL C24 C31 C40 . +FLL C40 C24 N23 . +FLL N23 C40 C39 . +FLL C39 N23 H39 . +FLL H39 C39 . . +FLL C30 C31 C29 . +FLL C29 C30 C28 . +FLL H29 C29 . . +FLL C28 C29 C27 . +FLL O1 C28 HO1 . +FLL HO1 O1 . . +FLL C27 C28 C26 . +FLL H27 C27 . . +FLL C26 C27 C25 . +FLL H26 C26 . . +FLL C25 C26 N21 . +FLL N21 C25 RU20 . +FLL RU20 N21 N15 . +FLL CL17 RU20 . . +FLL C13 RU20 O14 . +FLL O14 C13 . . +FLL N15 RU20 C7 . +FLL C18 N15 C5 . +FLL C5 C18 C6 . +FLL H5 C5 . . +FLL C6 C5 C4 . +FLL H6 C6 . . +FLL C4 C6 C3 . +FLL H4 C4 . . +FLL C3 C4 C19 . +FLL H3 C3 . . +FLL C19 C3 H19 . +FLL H19 C19 . . +FLL C7 N15 C8 . +FLL H7 C7 . . +FLL H7A C7 . . +FLL C8 C7 C9 . +FLL N16 C8 . . +FLL C9 C8 C10 . +FLL H9 C9 . . +FLL C10 C9 C12 . +FLL H10 C10 . . +FLL C12 C10 C11 . +FLL H12 C12 . . +FLL C11 C12 H11 . +FLL H11 C11 . END +FLL C38 C39 . ADD +FLL N23 RU20 . ADD +FLL RU20 N16 . ADD +FLL N21 C24 . ADD +FLL N16 C11 . ADD +FLL C18 C19 . ADD +FLL C36 C40 . ADD +FLL C35 C34 . ADD +FLL C30 C25 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FLL F2 F(C[6a]C[6a]2) +FLL C38 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +FLL C39 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +FLL N23 N[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +FLL N21 N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +FLL N16 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +FLL C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +FLL C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +FLL C10 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +FLL C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +FLL C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +FLL C7 C(C[6a]C[6a]N[6a])(NC[6a])(H)2 +FLL C13 C(O) +FLL O14 O(C) +FLL N15 N(C[6a]C[6a]2)(CC[6a]HH) +FLL C18 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +FLL C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FLL C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +FLL C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +FLL C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +FLL C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +FLL CL17 Cl +FLL C37 C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +FLL C36 C[6a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[5,6a]N[6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +FLL C40 C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]N[5])(N[6a]C[6a]){2|H<1>,5|C<3>} +FLL C35 C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]C[5a])(C[5a]N[5a]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +FLL C34 C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>} +FLL N22 N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>} +FLL O42 O(C[5a]C[5a,6a]N[5a]) +FLL C32 C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]2)(C[5a]N[5a]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +FLL C33 C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>} +FLL O41 O(C[5a]C[5a,6a]N[5a]) +FLL C31 C[5,6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]N[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +FLL C24 C[5,6a](C[5,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5]C[5,6a]){6|C<3>} +FLL C30 C[5,6a](C[5,6a]C[5a,6a]C[5,6a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +FLL C25 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5,6a]){2|H<1>,3|C<3>} +FLL C29 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +FLL C28 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +FLL O1 O(C[6a]C[6a]2)(H) +FLL C27 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +FLL C26 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +FLL H39 H(C[6a]C[6a]N[6a]) +FLL H11 H(C[6a]C[6a]N[6a]) +FLL H12 H(C[6a]C[6a]2) +FLL H10 H(C[6a]C[6a]2) +FLL H9 H(C[6a]C[6a]2) +FLL H7 H(CC[6a]HN) +FLL H7A H(CC[6a]HN) +FLL H19 H(C[6a]C[6a]2) +FLL H3 H(C[6a]C[6a]2) +FLL H4 H(C[6a]C[6a]2) +FLL H6 H(C[6a]C[6a]2) +FLL H5 H(C[6a]C[6a]2) +FLL H37 H(C[6a]C[6a,6a]C[6a]) +FLL HN22 H(N[5a]C[5a]2) +FLL H29 H(C[6a]C[5,6a]C[6a]) +FLL HO1 H(OC[6a]) +FLL H27 H(C[6a]C[6a]2) +FLL H26 H(C[6a]C[5,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FLL F2 C38 single 1.345 0.020 1.345 0.020 -FLL C38 C37 single 1.390 0.020 1.390 0.020 -FLL C38 C39 double 1.390 0.020 1.390 0.020 -FLL C39 N23 single 1.337 0.020 1.337 0.020 -FLL N23 C40 single 1.410 0.020 1.410 0.020 -FLL N23 RU20 single 2.160 0.020 2.160 0.020 -FLL RU20 N16 single 2.169 0.020 2.169 0.020 -FLL RU20 N21 single 2.174 0.020 2.174 0.020 -FLL N21 C25 double 1.405 0.020 1.405 0.020 -FLL N21 C24 single 1.405 0.020 1.405 0.020 -FLL N16 C11 single 1.405 0.020 1.405 0.020 -FLL C11 C12 double 1.390 0.020 1.390 0.020 -FLL C12 C10 single 1.390 0.020 1.390 0.020 -FLL C10 C9 double 1.390 0.020 1.390 0.020 -FLL N16 C8 double 1.405 0.020 1.405 0.020 -FLL C9 C8 single 1.390 0.020 1.390 0.020 -FLL C8 C7 single 1.511 0.020 1.511 0.020 -FLL C13 RU20 single 2.145 0.020 2.145 0.020 -FLL O14 C13 triple 1.130 0.020 1.130 0.020 -FLL N15 RU20 single 2.181 0.020 2.181 0.020 -FLL C7 N15 single 1.455 0.020 1.455 0.020 -FLL C18 N15 single 1.400 0.020 1.400 0.020 -FLL C18 C19 single 1.390 0.020 1.390 0.020 -FLL C19 C3 double 1.390 0.020 1.390 0.020 -FLL C3 C4 single 1.390 0.020 1.390 0.020 -FLL C4 C6 double 1.390 0.020 1.390 0.020 -FLL C6 C5 single 1.390 0.020 1.390 0.020 -FLL C5 C18 double 1.390 0.020 1.390 0.020 -FLL CL17 RU20 single 2.530 0.020 2.530 0.020 -FLL C37 C36 double 1.390 0.020 1.390 0.020 -FLL C36 C35 single 1.390 0.020 1.390 0.020 -FLL C36 C40 single 1.490 0.020 1.490 0.020 -FLL C35 C34 single 1.490 0.020 1.490 0.020 -FLL O42 C34 double 1.285 0.020 1.285 0.020 -FLL C34 N22 single 1.340 0.020 1.340 0.020 -FLL C35 C32 double 1.490 0.020 1.490 0.020 -FLL C32 C33 single 1.490 0.020 1.490 0.020 -FLL N22 C33 single 1.340 0.020 1.340 0.020 -FLL C33 O41 double 1.285 0.020 1.285 0.020 -FLL C31 C32 single 1.490 0.020 1.490 0.020 -FLL C40 C24 double 1.390 0.020 1.390 0.020 -FLL C24 C31 single 1.490 0.020 1.490 0.020 -FLL C30 C31 double 1.490 0.020 1.490 0.020 -FLL C29 C30 single 1.390 0.020 1.390 0.020 -FLL C30 C25 single 1.490 0.020 1.490 0.020 -FLL C28 C29 double 1.390 0.020 1.390 0.020 -FLL O1 C28 single 1.362 0.020 1.362 0.020 -FLL C27 C28 single 1.390 0.020 1.390 0.020 -FLL C25 C26 single 1.390 0.020 1.390 0.020 -FLL C26 C27 double 1.390 0.020 1.390 0.020 -FLL H39 C39 single 1.082 0.013 0.975 0.010 -FLL H11 C11 single 1.082 0.013 0.975 0.010 -FLL H12 C12 single 1.082 0.013 0.975 0.010 -FLL H10 C10 single 1.082 0.013 0.975 0.010 -FLL H9 C9 single 1.082 0.013 0.975 0.010 -FLL H7 C7 single 1.089 0.010 0.989 0.005 -FLL H7A C7 single 1.089 0.010 0.989 0.005 -FLL H19 C19 single 1.082 0.013 0.975 0.010 -FLL H3 C3 single 1.082 0.013 0.975 0.010 -FLL H4 C4 single 1.082 0.013 0.975 0.010 -FLL H6 C6 single 1.082 0.013 0.975 0.010 -FLL H5 C5 single 1.082 0.013 0.975 0.010 -FLL H37 C37 single 1.082 0.013 0.975 0.010 -FLL HN22 N22 single 1.016 0.010 0.899 0.007 -FLL H29 C29 single 1.082 0.013 0.975 0.010 -FLL HO1 O1 single 0.970 0.012 0.839 0.014 -FLL H27 C27 single 1.082 0.013 0.975 0.010 -FLL H26 C26 single 1.082 0.013 0.975 0.010 +FLL RU20 N23 SING n 2.11 0.1 2.11 0.1 +FLL RU20 N16 SING n 2.11 0.1 2.11 0.1 +FLL RU20 N21 SING n 2.11 0.1 2.11 0.1 +FLL C13 RU20 SING n 1.88 0.03 1.88 0.03 +FLL N15 RU20 SING n 2.11 0.1 2.11 0.1 +FLL CL17 RU20 SING n 2.42 0.04 2.42 0.04 +FLL F2 C38 SINGLE n 1.347 0.0112 1.347 0.0112 +FLL C38 C37 SINGLE y 1.357 0.0100 1.357 0.0100 +FLL C38 C39 DOUBLE y 1.397 0.0135 1.397 0.0135 +FLL C39 N23 SINGLE y 1.320 0.0108 1.320 0.0108 +FLL N23 C40 SINGLE y 1.364 0.0134 1.364 0.0134 +FLL N21 C25 DOUBLE n 1.379 0.0200 1.379 0.0200 +FLL N21 C24 SINGLE n 1.375 0.0200 1.375 0.0200 +FLL N16 C11 DOUBLE y 1.342 0.0111 1.342 0.0111 +FLL C11 C12 SINGLE y 1.373 0.0197 1.373 0.0197 +FLL C12 C10 DOUBLE y 1.373 0.0137 1.373 0.0137 +FLL C10 C9 SINGLE y 1.381 0.0133 1.381 0.0133 +FLL N16 C8 SINGLE y 1.341 0.0149 1.341 0.0149 +FLL C9 C8 DOUBLE y 1.381 0.0141 1.381 0.0141 +FLL C8 C7 SINGLE n 1.502 0.0142 1.502 0.0142 +FLL C13 O14 DOUBLE n 1.414 0.0200 1.414 0.0200 +FLL C7 N15 SINGLE n 1.459 0.0167 1.459 0.0167 +FLL N15 C18 SINGLE n 1.383 0.0200 1.383 0.0200 +FLL C18 C19 DOUBLE y 1.396 0.0192 1.396 0.0192 +FLL C19 C3 SINGLE y 1.383 0.0107 1.383 0.0107 +FLL C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 +FLL C4 C6 SINGLE y 1.377 0.0146 1.377 0.0146 +FLL C6 C5 DOUBLE y 1.383 0.0107 1.383 0.0107 +FLL C18 C5 SINGLE y 1.396 0.0192 1.396 0.0192 +FLL C37 C36 DOUBLE y 1.407 0.0100 1.407 0.0100 +FLL C36 C35 SINGLE y 1.439 0.0125 1.439 0.0125 +FLL C36 C40 SINGLE y 1.412 0.0106 1.412 0.0106 +FLL C35 C34 SINGLE y 1.496 0.0139 1.496 0.0139 +FLL C34 O42 DOUBLE n 1.215 0.0118 1.215 0.0118 +FLL C34 N22 SINGLE y 1.382 0.0100 1.382 0.0100 +FLL C35 C32 DOUBLE y 1.417 0.0200 1.417 0.0200 +FLL C32 C33 SINGLE y 1.495 0.0131 1.495 0.0131 +FLL N22 C33 SINGLE y 1.382 0.0100 1.382 0.0100 +FLL C33 O41 DOUBLE n 1.215 0.0118 1.215 0.0118 +FLL C32 C31 SINGLE y 1.450 0.0200 1.450 0.0200 +FLL C40 C24 DOUBLE y 1.427 0.0200 1.427 0.0200 +FLL C31 C24 SINGLE y 1.413 0.0200 1.413 0.0200 +FLL C31 C30 DOUBLE n 1.484 0.0113 1.484 0.0113 +FLL C30 C29 SINGLE y 1.385 0.0100 1.385 0.0100 +FLL C30 C25 SINGLE y 1.421 0.0200 1.421 0.0200 +FLL C29 C28 DOUBLE y 1.388 0.0140 1.388 0.0140 +FLL C28 O1 SINGLE n 1.365 0.0100 1.365 0.0100 +FLL C28 C27 SINGLE y 1.392 0.0100 1.392 0.0100 +FLL C25 C26 SINGLE y 1.391 0.0100 1.391 0.0100 +FLL C27 C26 DOUBLE y 1.388 0.0101 1.388 0.0101 +FLL C39 H39 SINGLE n 1.085 0.0150 0.943 0.0200 +FLL C11 H11 SINGLE n 1.085 0.0150 0.943 0.0157 +FLL C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +FLL C10 H10 SINGLE n 1.085 0.0150 0.944 0.0160 +FLL C9 H9 SINGLE n 1.085 0.0150 0.931 0.0200 +FLL C7 H7 SINGLE n 1.092 0.0100 0.981 0.0143 +FLL C7 H7A SINGLE n 1.092 0.0100 0.981 0.0143 +FLL C19 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +FLL C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +FLL C4 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +FLL C6 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +FLL C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +FLL C37 H37 SINGLE n 1.085 0.0150 0.940 0.0120 +FLL N22 HN22 SINGLE n 1.013 0.0120 0.884 0.0200 +FLL C29 H29 SINGLE n 1.085 0.0150 0.947 0.0102 +FLL O1 HO1 SINGLE n 0.966 0.0059 0.858 0.0200 +FLL C27 H27 SINGLE n 1.085 0.0150 0.942 0.0152 +FLL C26 H26 SINGLE n 1.085 0.0150 0.940 0.0151 loop_ _chem_comp_angle.comp_id @@ -241,128 +308,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FLL O41 C33 N22 108.000 3.000 -FLL O41 C33 C32 108.000 3.000 -FLL N22 C33 C32 108.000 3.000 -FLL C33 N22 HN22 126.000 3.000 -FLL C33 N22 C34 108.000 3.000 -FLL HN22 N22 C34 126.000 3.000 -FLL N22 C34 O42 108.000 3.000 -FLL N22 C34 C35 108.000 3.000 -FLL O42 C34 C35 108.000 3.000 -FLL C33 C32 C35 108.000 3.000 -FLL C33 C32 C31 108.000 3.000 -FLL C35 C32 C31 120.000 3.000 -FLL C32 C35 C36 120.000 3.000 -FLL C32 C35 C34 108.000 3.000 -FLL C36 C35 C34 120.000 3.000 -FLL C35 C36 C37 120.000 3.000 -FLL C35 C36 C40 120.000 3.000 -FLL C37 C36 C40 120.000 3.000 -FLL C36 C37 H37 120.000 3.000 -FLL C36 C37 C38 120.000 3.000 -FLL H37 C37 C38 120.000 3.000 -FLL C37 C38 F2 120.000 3.000 -FLL C37 C38 C39 120.000 3.000 -FLL F2 C38 C39 120.000 3.000 -FLL C32 C31 C24 120.000 3.000 -FLL C32 C31 C30 120.000 3.000 -FLL C24 C31 C30 120.000 3.000 -FLL C31 C24 C40 120.000 3.000 -FLL C31 C24 N21 120.000 3.000 -FLL C40 C24 N21 120.000 3.000 -FLL C24 C40 N23 120.000 3.000 -FLL C24 C40 C36 120.000 3.000 -FLL N23 C40 C36 120.000 3.000 -FLL C40 N23 C39 120.000 3.000 -FLL C40 N23 RU20 120.000 3.000 -FLL C39 N23 RU20 120.000 3.000 -FLL N23 C39 H39 120.000 3.000 -FLL N23 C39 C38 120.000 3.000 -FLL H39 C39 C38 120.000 3.000 -FLL C31 C30 C29 120.000 3.000 -FLL C31 C30 C25 120.000 3.000 -FLL C29 C30 C25 120.000 3.000 -FLL C30 C29 H29 120.000 3.000 -FLL C30 C29 C28 120.000 3.000 -FLL H29 C29 C28 120.000 3.000 -FLL C29 C28 O1 120.000 3.000 -FLL C29 C28 C27 120.000 3.000 -FLL O1 C28 C27 120.000 3.000 -FLL C28 O1 HO1 109.470 3.000 -FLL C28 C27 H27 120.000 3.000 -FLL C28 C27 C26 120.000 3.000 -FLL H27 C27 C26 120.000 3.000 -FLL C27 C26 H26 120.000 3.000 -FLL C27 C26 C25 120.000 3.000 -FLL H26 C26 C25 120.000 3.000 -FLL C26 C25 N21 120.000 3.000 -FLL C26 C25 C30 120.000 3.000 -FLL N21 C25 C30 120.000 3.000 -FLL C25 N21 RU20 109.500 3.000 -FLL C25 N21 C24 109.500 3.000 -FLL RU20 N21 C24 109.500 3.000 -FLL N21 RU20 CL17 90.000 3.000 -FLL N21 RU20 C13 90.000 3.000 -FLL N21 RU20 N15 90.000 3.000 -FLL N21 RU20 N23 90.000 3.000 -FLL N21 RU20 N16 180.000 3.000 -FLL CL17 RU20 C13 90.000 3.000 -FLL CL17 RU20 N15 180.000 3.000 -FLL C13 RU20 N15 90.000 3.000 -FLL N23 RU20 N16 90.000 3.000 -FLL CL17 RU20 N23 90.000 3.000 -FLL C13 RU20 N23 180.000 3.000 -FLL N15 RU20 N23 90.000 3.000 -FLL CL17 RU20 N16 90.000 3.000 -FLL C13 RU20 N16 90.000 3.000 -FLL N15 RU20 N16 90.000 3.000 -FLL RU20 C13 O14 180.000 3.000 -FLL RU20 N15 C18 120.000 3.000 -FLL RU20 N15 C7 120.000 3.000 -FLL C18 N15 C7 120.000 3.000 -FLL N15 C18 C5 120.000 3.000 -FLL N15 C18 C19 120.000 3.000 -FLL C5 C18 C19 120.000 3.000 -FLL C18 C5 H5 120.000 3.000 -FLL C18 C5 C6 120.000 3.000 -FLL H5 C5 C6 120.000 3.000 -FLL C5 C6 H6 120.000 3.000 -FLL C5 C6 C4 120.000 3.000 -FLL H6 C6 C4 120.000 3.000 -FLL C6 C4 H4 120.000 3.000 -FLL C6 C4 C3 120.000 3.000 -FLL H4 C4 C3 120.000 3.000 -FLL C4 C3 H3 120.000 3.000 -FLL C4 C3 C19 120.000 3.000 -FLL H3 C3 C19 120.000 3.000 -FLL C3 C19 H19 120.000 3.000 -FLL C3 C19 C18 120.000 3.000 -FLL H19 C19 C18 120.000 3.000 -FLL N15 C7 H7 109.470 3.000 -FLL N15 C7 H7A 109.470 3.000 -FLL N15 C7 C8 109.470 3.000 -FLL H7 C7 H7A 107.900 3.000 -FLL H7 C7 C8 109.470 3.000 -FLL H7A C7 C8 109.470 3.000 -FLL C7 C8 N16 120.000 3.000 -FLL C7 C8 C9 120.000 3.000 -FLL N16 C8 C9 120.000 3.000 -FLL C8 N16 RU20 109.500 3.000 -FLL C8 N16 C11 109.500 3.000 -FLL RU20 N16 C11 109.500 3.000 -FLL C8 C9 H9 120.000 3.000 -FLL C8 C9 C10 120.000 3.000 -FLL H9 C9 C10 120.000 3.000 -FLL C9 C10 H10 120.000 3.000 -FLL C9 C10 C12 120.000 3.000 -FLL H10 C10 C12 120.000 3.000 -FLL C10 C12 H12 120.000 3.000 -FLL C10 C12 C11 120.000 3.000 -FLL H12 C12 C11 120.000 3.000 -FLL C12 C11 H11 120.000 3.000 -FLL C12 C11 N16 120.000 3.000 -FLL H11 C11 N16 120.000 3.000 +FLL RU20 C13 O14 180.00 5.0 +FLL F2 C38 C37 121.356 1.50 +FLL F2 C38 C39 119.266 1.50 +FLL C37 C38 C39 119.378 1.50 +FLL C38 C39 N23 121.882 1.50 +FLL C38 C39 H39 119.322 1.50 +FLL N23 C39 H39 118.796 1.50 +FLL C39 N23 C40 118.355 1.50 +FLL C25 N21 C24 106.575 3.00 +FLL C11 N16 C8 118.006 1.50 +FLL N16 C11 C12 123.561 1.50 +FLL N16 C11 H11 117.950 1.50 +FLL C12 C11 H11 118.489 1.50 +FLL C11 C12 C10 118.363 1.50 +FLL C11 C12 H12 120.751 1.50 +FLL C10 C12 H12 120.886 1.50 +FLL C12 C10 C9 118.981 1.50 +FLL C12 C10 H10 120.525 1.50 +FLL C9 C10 H10 120.494 1.50 +FLL C10 C9 C8 118.939 1.50 +FLL C10 C9 H9 120.667 1.50 +FLL C8 C9 H9 120.404 1.50 +FLL N16 C8 C9 122.141 1.50 +FLL N16 C8 C7 116.143 1.56 +FLL C9 C8 C7 121.716 1.50 +FLL C8 C7 N15 110.987 3.00 +FLL C8 C7 H7 108.881 2.00 +FLL C8 C7 H7A 108.881 2.00 +FLL N15 C7 H7 108.991 1.50 +FLL N15 C7 H7A 108.991 1.50 +FLL H7 C7 H7A 107.909 1.50 +FLL C7 N15 C18 119.508 3.00 +FLL N15 C18 C19 120.513 1.50 +FLL N15 C18 C5 120.513 1.50 +FLL C19 C18 C5 118.975 1.62 +FLL C18 C19 C3 120.173 1.50 +FLL C18 C19 H19 119.759 1.50 +FLL C3 C19 H19 120.071 1.50 +FLL C19 C3 C4 120.425 1.50 +FLL C19 C3 H3 119.636 1.50 +FLL C4 C3 H3 119.939 1.50 +FLL C3 C4 C6 119.822 1.50 +FLL C3 C4 H4 120.089 1.50 +FLL C6 C4 H4 120.089 1.50 +FLL C4 C6 C5 120.425 1.50 +FLL C4 C6 H6 119.939 1.50 +FLL C5 C6 H6 119.636 1.50 +FLL C6 C5 C18 120.173 1.50 +FLL C6 C5 H5 120.071 1.50 +FLL C18 C5 H5 119.759 1.50 +FLL C38 C37 C36 120.235 1.50 +FLL C38 C37 H37 120.264 1.50 +FLL C36 C37 H37 119.501 1.50 +FLL C37 C36 C35 122.326 1.50 +FLL C37 C36 C40 119.050 2.14 +FLL C35 C36 C40 118.625 1.50 +FLL N23 C40 C36 121.102 1.50 +FLL N23 C40 C24 119.146 2.63 +FLL C36 C40 C24 119.752 1.50 +FLL C36 C35 C34 131.577 3.00 +FLL C36 C35 C32 121.009 3.00 +FLL C34 C35 C32 107.415 1.50 +FLL C35 C34 O42 128.360 1.50 +FLL C35 C34 N22 106.934 1.50 +FLL O42 C34 N22 124.707 1.50 +FLL C34 N22 C33 111.303 1.50 +FLL C34 N22 HN22 124.348 3.00 +FLL C33 N22 HN22 124.348 3.00 +FLL C35 C32 C33 107.415 1.50 +FLL C35 C32 C31 119.366 3.00 +FLL C33 C32 C31 133.220 3.00 +FLL C32 C33 N22 106.934 1.50 +FLL C32 C33 O41 127.896 1.54 +FLL N22 C33 O41 125.170 1.50 +FLL C32 C31 C24 120.414 3.00 +FLL C32 C31 C30 132.139 3.00 +FLL C24 C31 C30 107.447 2.25 +FLL N21 C24 C40 131.038 3.00 +FLL N21 C24 C31 108.127 3.00 +FLL C40 C24 C31 120.835 3.00 +FLL C31 C30 C29 131.400 1.87 +FLL C31 C30 C25 108.763 3.00 +FLL C29 C30 C25 119.837 1.50 +FLL N21 C25 C30 109.087 3.00 +FLL N21 C25 C26 129.654 1.50 +FLL C30 C25 C26 121.259 1.50 +FLL C30 C29 C28 118.869 1.50 +FLL C30 C29 H29 120.318 1.50 +FLL C28 C29 H29 120.814 1.50 +FLL C29 C28 O1 119.091 3.00 +FLL C29 C28 C27 120.908 1.50 +FLL O1 C28 C27 120.001 3.00 +FLL C28 O1 HO1 109.208 1.50 +FLL C28 C27 C26 121.033 1.50 +FLL C28 C27 H27 119.398 1.50 +FLL C26 C27 H27 119.569 1.50 +FLL C25 C26 C27 118.095 2.42 +FLL C25 C26 H26 121.123 1.50 +FLL C27 C26 H26 120.782 1.50 +FLL CL17 RU20 N23 180.0 5.0 +FLL CL17 RU20 N21 90.0 5.0 +FLL CL17 RU20 N16 90.0 5.0 +FLL CL17 RU20 N15 90.0 5.0 +FLL CL17 RU20 C13 90.0 5.0 +FLL N23 RU20 N21 90.0 5.0 +FLL N23 RU20 N16 90.0 5.0 +FLL N23 RU20 N15 90.0 5.0 +FLL N23 RU20 C13 90.0 5.0 +FLL N21 RU20 N16 90.0 5.0 +FLL N21 RU20 N15 180.0 5.0 +FLL N21 RU20 C13 90.0 5.0 +FLL N16 RU20 N15 90.0 5.0 +FLL N16 RU20 C13 180.0 5.0 +FLL N15 RU20 C13 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -374,129 +433,210 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FLL CONST_1 O41 C33 N22 C34 180.000 0.000 0 -FLL CONST_2 C33 N22 C34 O42 180.000 0.000 0 -FLL CONST_3 O41 C33 C32 C31 0.000 0.000 0 -FLL CONST_4 C33 C32 C35 C36 180.000 0.000 0 -FLL CONST_5 C32 C35 C34 N22 0.000 0.000 0 -FLL CONST_6 C32 C35 C36 C37 180.000 0.000 0 -FLL CONST_7 C35 C36 C40 C24 0.000 0.000 0 -FLL CONST_8 C35 C36 C37 C38 180.000 0.000 0 -FLL CONST_9 C36 C37 C38 F2 180.000 0.000 0 -FLL CONST_10 C37 C38 C39 N23 0.000 0.000 0 -FLL CONST_11 C33 C32 C31 C30 0.000 0.000 0 -FLL CONST_12 C32 C31 C24 C40 0.000 0.000 0 -FLL CONST_13 C31 C24 C40 N23 180.000 0.000 0 -FLL CONST_14 C24 C40 N23 C39 180.000 0.000 0 -FLL CONST_15 C40 N23 RU20 N21 0.000 0.000 0 -FLL CONST_16 C40 N23 C39 C38 0.000 0.000 0 -FLL CONST_17 C32 C31 C30 C29 0.000 0.000 0 -FLL CONST_18 C31 C30 C25 C26 180.000 0.000 0 -FLL CONST_19 C31 C30 C29 C28 180.000 0.000 0 -FLL CONST_20 C30 C29 C28 C27 0.000 0.000 0 -FLL var_1 C29 C28 O1 HO1 -137.799 20.000 1 -FLL CONST_21 C29 C28 C27 C26 0.000 0.000 0 -FLL CONST_22 C28 C27 C26 C25 0.000 0.000 0 -FLL CONST_23 C27 C26 C25 N21 180.000 0.000 0 -FLL CONST_24 C26 C25 N21 RU20 -30.000 0.000 0 -FLL CONST_25 C25 N21 C24 C31 0.000 0.000 0 -FLL var_2 C24 N21 RU20 N23 0.000 20.000 1 -FLL var_3 C8 N16 RU20 N15 0.000 20.000 1 -FLL var_4 O14 C13 RU20 N21 180.000 20.000 1 -FLL var_5 C7 N15 RU20 N16 0.000 20.000 1 -FLL var_6 RU20 N15 C18 C5 -130.782 20.000 1 -FLL CONST_26 N15 C18 C19 C3 180.000 0.000 0 -FLL CONST_27 N15 C18 C5 C6 180.000 0.000 0 -FLL CONST_28 C18 C5 C6 C4 0.000 0.000 0 -FLL CONST_29 C5 C6 C4 C3 0.000 0.000 0 -FLL CONST_30 C6 C4 C3 C19 0.000 0.000 0 -FLL CONST_31 C4 C3 C19 C18 0.000 0.000 0 -FLL var_7 RU20 N15 C7 C8 60.000 20.000 1 -FLL var_8 N15 C7 C8 C9 120.000 20.000 2 -FLL var_9 C7 C8 N16 RU20 30.000 20.000 1 -FLL CONST_32 C8 N16 C11 C12 0.000 0.000 0 -FLL CONST_33 C7 C8 C9 C10 180.000 0.000 0 -FLL CONST_34 C8 C9 C10 C12 0.000 0.000 0 -FLL CONST_35 C9 C10 C12 C11 0.000 0.000 0 -FLL CONST_36 C10 C12 C11 N16 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FLL chir_01 N21 RU20 C24 C25 positiv . . . . . -FLL chir_02 N16 RU20 C11 C8 negativ . . . . . -FLL chir_03 RU20 N21 N16 C13 cross4 CL17 N23 N15 . . +FLL sp2_sp3_2 N16 C8 C7 N15 -90.000 20.0 6 +FLL sp2_sp3_8 C18 N15 C7 C8 120.000 20.0 6 +FLL sp2_sp2_129 C19 C18 N15 C7 180.000 5.0 2 +FLL const_19 C5 C18 C19 C3 0.000 0.0 1 +FLL const_22 N15 C18 C19 H19 0.000 0.0 1 +FLL const_131 C19 C18 C5 C6 0.000 0.0 1 +FLL const_134 N15 C18 C5 H5 0.000 0.0 1 +FLL const_23 C18 C19 C3 C4 0.000 0.0 1 +FLL const_26 H19 C19 C3 H3 0.000 0.0 1 +FLL const_27 C19 C3 C4 C6 0.000 0.0 1 +FLL const_30 H3 C3 C4 H4 0.000 0.0 1 +FLL const_31 C3 C4 C6 C5 0.000 0.0 1 +FLL const_34 H4 C4 C6 H6 0.000 0.0 1 +FLL const_35 C18 C5 C6 C4 0.000 0.0 1 +FLL const_38 H5 C5 C6 H6 0.000 0.0 1 +FLL const_121 C37 C38 C39 N23 0.000 0.0 1 +FLL const_124 F2 C38 C39 H39 0.000 0.0 1 +FLL const_105 C36 C37 C38 C39 0.000 0.0 1 +FLL const_108 H37 C37 C38 F2 0.000 0.0 1 +FLL const_109 C40 C36 C37 C38 0.000 0.0 1 +FLL const_112 C35 C36 C37 H37 0.000 0.0 1 +FLL const_113 C37 C36 C40 N23 0.000 0.0 1 +FLL const_116 C35 C36 C40 C24 0.000 0.0 1 +FLL const_53 C32 C35 C36 C40 0.000 0.0 1 +FLL const_56 C34 C35 C36 C37 0.000 0.0 1 +FLL const_65 C31 C24 C40 C36 0.000 0.0 1 +FLL const_68 N21 C24 C40 N23 0.000 0.0 1 +FLL const_89 N22 C34 C35 C32 0.000 0.0 1 +FLL const_92 O42 C34 C35 C36 0.000 0.0 1 +FLL const_57 C33 C32 C35 C34 0.000 0.0 1 +FLL const_60 C31 C32 C35 C36 0.000 0.0 1 +FLL const_93 C35 C34 N22 C33 0.000 0.0 1 +FLL const_96 O42 C34 N22 HN22 0.000 0.0 1 +FLL const_97 C32 C33 N22 C34 0.000 0.0 1 +FLL const_100 O41 C33 N22 HN22 0.000 0.0 1 +FLL const_101 C35 C32 C33 N22 0.000 0.0 1 +FLL const_104 C31 C32 C33 O41 0.000 0.0 1 +FLL const_61 C24 C31 C32 C35 0.000 0.0 1 +FLL const_64 C30 C31 C32 C33 0.000 0.0 1 +FLL const_119 C38 C39 N23 C40 0.000 0.0 1 +FLL const_49 N21 C24 C31 C30 0.000 0.0 1 +FLL const_52 C40 C24 C31 C32 0.000 0.0 1 +FLL sp2_sp2_45 C25 C30 C31 C24 0.000 5.0 1 +FLL sp2_sp2_48 C29 C30 C31 C32 0.000 5.0 1 +FLL const_41 N21 C25 C30 C31 0.000 0.0 1 +FLL const_44 C26 C25 C30 C29 0.000 0.0 1 +FLL const_69 C28 C29 C30 C25 0.000 0.0 1 +FLL const_72 H29 C29 C30 C31 0.000 0.0 1 +FLL const_85 C30 C25 C26 C27 0.000 0.0 1 +FLL const_88 N21 C25 C26 H26 0.000 0.0 1 +FLL const_73 C27 C28 C29 C30 0.000 0.0 1 +FLL const_76 O1 C28 C29 H29 0.000 0.0 1 +FLL sp2_sp2_135 C29 C28 O1 HO1 180.000 5.0 2 +FLL const_77 C26 C27 C28 C29 0.000 0.0 1 +FLL const_80 H27 C27 C28 O1 0.000 0.0 1 +FLL const_81 C25 C26 C27 C28 0.000 0.0 1 +FLL const_84 H26 C26 C27 H27 0.000 0.0 1 +FLL const_117 C36 C40 N23 C39 0.000 0.0 1 +FLL sp2_sp2_125 C31 C24 N21 C25 0.000 5.0 1 +FLL sp2_sp2_39 C30 C25 N21 C24 0.000 5.0 1 +FLL const_127 C9 C8 N16 C11 0.000 0.0 1 +FLL const_sp2_sp2_1 C12 C11 N16 C8 0.000 0.0 1 +FLL const_sp2_sp2_3 N16 C11 C12 C10 0.000 0.0 1 +FLL const_sp2_sp2_6 H11 C11 C12 H12 0.000 0.0 1 +FLL const_sp2_sp2_7 C9 C10 C12 C11 0.000 0.0 1 +FLL const_10 H10 C10 C12 H12 0.000 0.0 1 +FLL const_11 C12 C10 C9 C8 0.000 0.0 1 +FLL const_14 H10 C10 C9 H9 0.000 0.0 1 +FLL const_15 N16 C8 C9 C10 0.000 0.0 1 +FLL const_18 C7 C8 C9 H9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FLL plan-1 C38 0.020 -FLL plan-1 F2 0.020 -FLL plan-1 C39 0.020 -FLL plan-1 C37 0.020 -FLL plan-1 N23 0.020 -FLL plan-1 H39 0.020 -FLL plan-1 RU20 0.020 -FLL plan-1 C40 0.020 -FLL plan-1 C36 0.020 -FLL plan-1 H37 0.020 -FLL plan-1 C35 0.020 -FLL plan-1 C31 0.020 -FLL plan-1 C24 0.020 -FLL plan-1 C34 0.020 -FLL plan-1 C32 0.020 -FLL plan-1 N22 0.020 -FLL plan-1 C33 0.020 -FLL plan-1 O42 0.020 -FLL plan-1 HN22 0.020 -FLL plan-1 O41 0.020 -FLL plan-1 C30 0.020 -FLL plan-1 N21 0.020 -FLL plan-1 C25 0.020 -FLL plan-1 C29 0.020 -FLL plan-1 C28 0.020 -FLL plan-1 C27 0.020 -FLL plan-1 C26 0.020 -FLL plan-1 H29 0.020 -FLL plan-1 O1 0.020 -FLL plan-1 H27 0.020 -FLL plan-1 H26 0.020 -FLL plan-2 C11 0.020 -FLL plan-2 N16 0.020 -FLL plan-2 C12 0.020 -FLL plan-2 H11 0.020 -FLL plan-2 C10 0.020 -FLL plan-2 C9 0.020 -FLL plan-2 C8 0.020 -FLL plan-2 H12 0.020 -FLL plan-2 H10 0.020 -FLL plan-2 H9 0.020 -FLL plan-2 C7 0.020 -FLL plan-3 N15 0.020 -FLL plan-3 RU20 0.020 -FLL plan-3 C7 0.020 -FLL plan-3 C18 0.020 -FLL plan-4 C18 0.020 -FLL plan-4 N15 0.020 -FLL plan-4 C19 0.020 -FLL plan-4 C5 0.020 -FLL plan-4 C3 0.020 -FLL plan-4 C4 0.020 -FLL plan-4 C6 0.020 -FLL plan-4 H19 0.020 -FLL plan-4 H3 0.020 -FLL plan-4 H4 0.020 -FLL plan-4 H6 0.020 -FLL plan-4 H5 0.020 +FLL plan-1 C10 0.020 +FLL plan-1 C11 0.020 +FLL plan-1 C12 0.020 +FLL plan-1 C7 0.020 +FLL plan-1 C8 0.020 +FLL plan-1 C9 0.020 +FLL plan-1 H10 0.020 +FLL plan-1 H11 0.020 +FLL plan-1 H12 0.020 +FLL plan-1 H9 0.020 +FLL plan-1 N16 0.020 +FLL plan-2 C18 0.020 +FLL plan-2 C19 0.020 +FLL plan-2 C3 0.020 +FLL plan-2 C4 0.020 +FLL plan-2 C5 0.020 +FLL plan-2 C6 0.020 +FLL plan-2 H19 0.020 +FLL plan-2 H3 0.020 +FLL plan-2 H4 0.020 +FLL plan-2 H5 0.020 +FLL plan-2 H6 0.020 +FLL plan-2 N15 0.020 +FLL plan-3 C24 0.020 +FLL plan-3 C35 0.020 +FLL plan-3 C36 0.020 +FLL plan-3 C37 0.020 +FLL plan-3 C38 0.020 +FLL plan-3 C39 0.020 +FLL plan-3 C40 0.020 +FLL plan-3 F2 0.020 +FLL plan-3 H37 0.020 +FLL plan-3 H39 0.020 +FLL plan-3 N23 0.020 +FLL plan-4 C24 0.020 +FLL plan-4 C30 0.020 +FLL plan-4 C31 0.020 +FLL plan-4 C32 0.020 +FLL plan-4 C33 0.020 +FLL plan-4 C34 0.020 +FLL plan-4 C35 0.020 +FLL plan-4 C36 0.020 +FLL plan-4 C37 0.020 +FLL plan-4 C40 0.020 +FLL plan-4 N21 0.020 +FLL plan-4 N23 0.020 +FLL plan-5 C31 0.020 +FLL plan-5 C32 0.020 +FLL plan-5 C33 0.020 +FLL plan-5 C34 0.020 +FLL plan-5 C35 0.020 +FLL plan-5 C36 0.020 +FLL plan-5 HN22 0.020 +FLL plan-5 N22 0.020 +FLL plan-5 O41 0.020 +FLL plan-5 O42 0.020 +FLL plan-6 C25 0.020 +FLL plan-6 C26 0.020 +FLL plan-6 C27 0.020 +FLL plan-6 C28 0.020 +FLL plan-6 C29 0.020 +FLL plan-6 C30 0.020 +FLL plan-6 C31 0.020 +FLL plan-6 H26 0.020 +FLL plan-6 H27 0.020 +FLL plan-6 H29 0.020 +FLL plan-6 N21 0.020 +FLL plan-6 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FLL ring-1 N16 YES +FLL ring-1 C11 YES +FLL ring-1 C12 YES +FLL ring-1 C10 YES +FLL ring-1 C9 YES +FLL ring-1 C8 YES +FLL ring-2 C18 YES +FLL ring-2 C19 YES +FLL ring-2 C3 YES +FLL ring-2 C4 YES +FLL ring-2 C6 YES +FLL ring-2 C5 YES +FLL ring-3 C38 YES +FLL ring-3 C39 YES +FLL ring-3 N23 YES +FLL ring-3 C37 YES +FLL ring-3 C36 YES +FLL ring-3 C40 YES +FLL ring-4 C36 YES +FLL ring-4 C40 YES +FLL ring-4 C35 YES +FLL ring-4 C32 YES +FLL ring-4 C31 YES +FLL ring-4 C24 YES +FLL ring-5 C35 YES +FLL ring-5 C34 YES +FLL ring-5 N22 YES +FLL ring-5 C32 YES +FLL ring-5 C33 YES +FLL ring-6 N21 NO +FLL ring-6 C31 NO +FLL ring-6 C24 NO +FLL ring-6 C30 NO +FLL ring-6 C25 NO +FLL ring-7 C30 YES +FLL ring-7 C25 YES +FLL ring-7 C29 YES +FLL ring-7 C28 YES +FLL ring-7 C27 YES +FLL ring-7 C26 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FLL acedrg 290 "dictionary generator" +FLL acedrg_database 12 "data source" +FLL rdkit 2019.09.1 "Chemoinformatics tool" +FLL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FLL servalcat 0.4.62 'optimization tool' diff --git a/f/FMI.cif b/f/FMI.cif index 5553ecf0b3..6cf8120de5 100644 --- a/f/FMI.cif +++ b/f/FMI.cif @@ -7,96 +7,98 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FMI FMI 'FE-(4-MESOPORPHYRINONE)-R-ISOMER ' NON-POLYMER 78 44 . +FMI FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER NON-POLYMER 77 43 . data_comp_FMI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FMI O2D O OC -0.500 -4.808 -2.939 4.302 -FMI CGD C C 0.000 -4.516 -3.160 3.106 -FMI O1D O OC -0.500 -5.339 -3.730 2.356 -FMI CBD C CH2 0.000 -3.172 -2.740 2.569 -FMI HBD1 H H 0.000 -2.383 -3.242 3.132 -FMI HBD2 H H 0.000 -3.061 -1.659 2.674 -FMI CAD C CH2 0.000 -3.070 -3.124 1.092 -FMI HAD1 H H 0.000 -3.861 -2.623 0.531 -FMI HAD2 H H 0.000 -3.182 -4.205 0.989 -FMI C3D C CR5 0.000 -1.727 -2.703 0.555 -FMI C4D C CR5 0.000 -1.397 -1.440 0.061 -FMI CHA C C1 0.000 -2.134 -0.420 -0.564 -FMI HHA H H 0.000 -3.194 -0.583 -0.666 -FMI C2D C CR5 0.000 -0.596 -3.502 0.464 -FMI CMD C CH3 0.000 -0.490 -4.945 0.883 -FMI HMD3 H H 0.000 -1.432 -5.416 0.769 -FMI HMD2 H H 0.000 0.226 -5.437 0.277 -FMI HMD1 H H 0.000 -0.190 -4.997 1.897 -FMI C1D C CR5 0.000 0.426 -2.726 -0.086 -FMI ND N NT 0.000 -0.022 -1.436 0.113 -FMI CHD C C1 0.000 1.555 -3.006 -0.861 -FMI HHD H H 0.000 1.788 -4.045 -1.020 -FMI C4C C CR5 0.000 2.423 -2.061 -1.458 -FMI NC N NT 1.000 2.410 -0.756 -1.151 -FMI FE FE FE 0.000 1.004 0.058 -0.274 -FMI C3C C CR5 0.000 3.600 -2.202 -2.305 -FMI CAC C CH2 0.000 3.900 -3.325 -3.264 -FMI HAC1 H H 0.000 4.573 -2.966 -4.045 -FMI HAC2 H H 0.000 2.970 -3.673 -3.718 -FMI CBC C CH3 0.000 4.563 -4.478 -2.508 -FMI HBC3 H H 0.000 3.911 -4.829 -1.749 -FMI HBC2 H H 0.000 4.776 -5.270 -3.180 -FMI HBC1 H H 0.000 5.466 -4.142 -2.066 -FMI C2C C CR5 0.000 4.385 -1.092 -2.048 -FMI CMC C CH3 0.000 5.689 -0.721 -2.706 -FMI HMC3 H H 0.000 5.700 -1.087 -3.700 -FMI HMC2 H H 0.000 5.792 0.333 -2.717 -FMI HMC1 H H 0.000 6.492 -1.148 -2.164 -FMI C1C C CR5 0.000 3.682 -0.360 -1.005 -FMI CHC C C1 0.000 4.093 0.435 0.083 -FMI HHC H H 0.000 5.155 0.535 0.232 -FMI C4B C C 0.000 3.267 1.110 0.993 -FMI NB N NT 1.000 1.928 1.201 0.859 -FMI C3B C C 0.000 3.590 1.953 2.152 -FMI OAB O O 0.000 4.540 1.879 2.903 -FMI C2B C CT 0.000 2.424 2.952 2.176 -FMI CLB C CH3 0.000 2.913 4.363 1.841 -FMI HLB3 H H 0.000 3.552 4.709 2.612 -FMI HLB2 H H 0.000 3.444 4.346 0.924 -FMI HLB1 H H 0.000 2.082 5.015 1.754 -FMI CMB C CH2 0.000 1.719 2.934 3.534 -FMI HMB1 H H 0.000 1.426 1.911 3.778 -FMI HMB2 H H 0.000 0.829 3.565 3.490 -FMI CNB C CH3 0.000 2.669 3.464 4.609 -FMI HNB3 H H 0.000 3.534 2.853 4.654 -FMI HNB2 H H 0.000 2.955 4.458 4.374 -FMI HNB1 H H 0.000 2.183 3.453 5.551 -FMI C1B C C 0.000 1.508 2.433 1.092 -FMI CHB C C1 0.000 0.500 3.089 0.377 -FMI HHB H H 0.000 0.351 4.131 0.606 -FMI C4A C CR5 0.000 -0.336 2.542 -0.603 -FMI NA N NT 0.000 -0.329 1.189 -0.867 -FMI C3A C CR5 0.000 -1.421 3.007 -1.347 -FMI CMA C CH3 0.000 -1.671 4.435 -1.758 -FMI HMA3 H H 0.000 -2.714 4.604 -1.832 -FMI HMA2 H H 0.000 -1.258 5.088 -1.034 -FMI HMA1 H H 0.000 -1.217 4.617 -2.697 -FMI C2A C CR5 0.000 -2.227 1.917 -1.638 -FMI C1A C CR5 0.000 -1.633 0.788 -1.068 -FMI CAA C CH2 0.000 -3.511 1.946 -2.426 -FMI HAA1 H H 0.000 -3.641 0.993 -2.943 -FMI HAA2 H H 0.000 -3.468 2.753 -3.160 -FMI CBA C CH2 0.000 -4.688 2.179 -1.477 -FMI HBA1 H H 0.000 -4.555 3.132 -0.961 -FMI HBA2 H H 0.000 -4.728 1.371 -0.743 -FMI CGA C C 0.000 -5.972 2.208 -2.265 -FMI O1A O OC -0.500 -7.063 2.387 -1.679 -FMI O2A O OC -0.500 -5.947 2.052 -3.506 +FMI FE FE FE FE 2.00 26.306 89.366 50.107 +FMI NA NA N NRD5 -1 26.732 91.282 50.886 +FMI NB NB N NRD5 0 26.686 88.658 51.904 +FMI NC NC N NRD5 0 25.999 87.406 49.452 +FMI ND ND N NRD5 -1 26.241 90.018 48.205 +FMI C1A C1A C CR5 0 26.185 92.307 50.207 +FMI CHA CHA C C1 0 26.186 92.357 48.799 +FMI C4D C4D C CR5 0 26.391 91.319 47.869 +FMI C1B C1B C CR5 0 27.231 89.210 52.968 +FMI CHB CHB C C1 0 27.107 90.602 53.188 +FMI C4A C4A C CR5 0 26.607 91.545 52.212 +FMI C1C C1C C CR5 0 25.445 86.421 50.203 +FMI CHC CHC C C1 0 25.457 86.555 51.611 +FMI C4B C4B C CR5 0 26.207 87.457 52.342 +FMI C1D C1D C CR5 0 26.515 89.265 47.111 +FMI CHD CHD C C1 0 26.403 87.857 47.130 +FMI C4C C4C C CR5 0 25.940 87.029 48.166 +FMI C2A C2A C CR5 0 25.622 93.179 51.116 +FMI CAA CAA C CH2 0 24.855 94.427 50.763 +FMI C3A C3A C CR5 0 25.877 92.692 52.374 +FMI CMA CMA C CH3 0 25.460 93.302 53.685 +FMI CBA CBA C CH2 0 23.390 94.174 50.411 +FMI CGA CGA C C 0 23.086 94.059 48.919 +FMI O1A O1A O OC -1 23.019 95.114 48.253 +FMI O2A O2A O O 0 22.920 92.918 48.438 +FMI C2B C2B C CT 0 27.941 88.153 53.818 +FMI CLB CLB C CH3 0 29.212 87.582 53.139 +FMI CMB CMB C CH2 0 28.156 88.393 55.341 +FMI CNB CNB C CH3 0 29.260 89.342 55.795 +FMI C3B C3B C CR5 0 26.796 87.140 53.608 +FMI OAB OAB O O 0 26.475 86.240 54.362 +FMI C2C C2C C CR5 0 25.017 85.415 49.381 +FMI CMC CMC C CH3 0 24.346 84.136 49.807 +FMI C3C C3C C CR5 0 25.302 85.807 48.099 +FMI CAC CAC C CH2 0 25.016 85.037 46.837 +FMI CBC CBC C CH3 0 26.175 84.134 46.434 +FMI C2D C2D C CR5 0 26.869 90.102 46.080 +FMI CMD CMD C CH3 0 27.274 89.699 44.686 +FMI C3D C3D C CR5 0 26.809 91.388 46.553 +FMI CAD CAD C CH2 0 27.124 92.644 45.781 +FMI CBD CBD C CH2 0 28.598 93.047 45.761 +FMI CGD CGD C C 0 29.033 93.833 44.527 +FMI O1D O1D O O 0 29.063 95.079 44.606 +FMI O2D O2D O OC -1 29.338 93.189 43.501 +FMI HHA HHA H H 0 26.034 93.215 48.426 +FMI HHB HHB H H 0 27.310 90.926 54.050 +FMI HHC HHC H H 0 25.023 85.884 52.127 +FMI HHD HHD H H 0 26.575 87.413 46.312 +FMI HAA1 HAA1 H H 0 25.292 94.867 49.999 +FMI HAA2 HAA2 H H 0 24.894 95.065 51.508 +FMI HMA1 HMA1 H H 0 25.569 94.266 53.651 +FMI HMA2 HMA2 H H 0 26.008 92.950 54.404 +FMI HMA3 HMA3 H H 0 24.528 93.091 53.860 +FMI HBA1 HBA1 H H 0 22.847 94.908 50.781 +FMI HBA2 HBA2 H H 0 23.096 93.343 50.851 +FMI HLB1 HLB1 H H 0 29.523 86.803 53.629 +FMI HLB2 HLB2 H H 0 29.910 88.256 53.127 +FMI HLB3 HLB3 H H 0 29.011 87.322 52.226 +FMI HMB1 HMB1 H H 0 28.325 87.524 55.762 +FMI HMB2 HMB2 H H 0 27.312 88.723 55.712 +FMI HNB1 HNB1 H H 0 29.147 89.542 56.743 +FMI HNB2 HNB2 H H 0 29.216 90.170 55.279 +FMI HNB3 HNB3 H H 0 30.132 88.924 55.664 +FMI HMC1 HMC1 H H 0 23.588 83.953 49.228 +FMI HMC2 HMC2 H H 0 24.032 84.215 50.722 +FMI HMC3 HMC3 H H 0 24.979 83.402 49.748 +FMI HAC1 HAC1 H H 0 24.837 85.670 46.105 +FMI HAC2 HAC2 H H 0 24.207 84.488 46.957 +FMI HBC1 HBC1 H H 0 25.945 83.652 45.619 +FMI HBC2 HBC2 H H 0 26.354 83.495 47.149 +FMI HBC3 HBC3 H H 0 26.971 84.675 46.277 +FMI HMD1 HMD1 H H 0 26.852 90.285 44.037 +FMI HMD2 HMD2 H H 0 26.997 88.787 44.506 +FMI HMD3 HMD3 H H 0 28.239 89.763 44.596 +FMI HAD1 HAD1 H H 0 26.606 93.390 46.154 +FMI HAD2 HAD2 H H 0 26.814 92.542 44.854 +FMI HBD1 HBD1 H H 0 29.150 92.234 45.824 +FMI HBD2 HBD2 H H 0 28.785 93.592 46.560 loop_ _chem_comp_tree.comp_id @@ -104,187 +106,270 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -FMI O2D n/a CGD START -FMI CGD O2D CBD . -FMI O1D CGD . . -FMI CBD CGD CAD . -FMI HBD1 CBD . . -FMI HBD2 CBD . . -FMI CAD CBD C3D . -FMI HAD1 CAD . . -FMI HAD2 CAD . . -FMI C3D CAD C2D . -FMI C4D C3D CHA . -FMI CHA C4D HHA . -FMI HHA CHA . . -FMI C2D C3D C1D . -FMI CMD C2D HMD1 . -FMI HMD3 CMD . . -FMI HMD2 CMD . . -FMI HMD1 CMD . . -FMI C1D C2D CHD . -FMI ND C1D . . -FMI CHD C1D C4C . -FMI HHD CHD . . -FMI C4C CHD C3C . -FMI NC C4C FE . -FMI FE NC . . -FMI C3C C4C C2C . -FMI CAC C3C CBC . -FMI HAC1 CAC . . -FMI HAC2 CAC . . -FMI CBC CAC HBC1 . -FMI HBC3 CBC . . -FMI HBC2 CBC . . -FMI HBC1 CBC . . -FMI C2C C3C C1C . -FMI CMC C2C HMC1 . -FMI HMC3 CMC . . -FMI HMC2 CMC . . -FMI HMC1 CMC . . -FMI C1C C2C CHC . -FMI CHC C1C C4B . -FMI HHC CHC . . -FMI C4B CHC C3B . -FMI NB C4B . . -FMI C3B C4B C2B . -FMI OAB C3B . . -FMI C2B C3B C1B . -FMI CLB C2B HLB1 . -FMI HLB3 CLB . . -FMI HLB2 CLB . . -FMI HLB1 CLB . . -FMI CMB C2B CNB . -FMI HMB1 CMB . . -FMI HMB2 CMB . . -FMI CNB CMB HNB1 . -FMI HNB3 CNB . . -FMI HNB2 CNB . . -FMI HNB1 CNB . . -FMI C1B C2B CHB . -FMI CHB C1B C4A . -FMI HHB CHB . . -FMI C4A CHB C3A . -FMI NA C4A . . -FMI C3A C4A C2A . -FMI CMA C3A HMA1 . -FMI HMA3 CMA . . -FMI HMA2 CMA . . -FMI HMA1 CMA . . -FMI C2A C3A CAA . -FMI C1A C2A . . -FMI CAA C2A CBA . -FMI HAA1 CAA . . -FMI HAA2 CAA . . -FMI CBA CAA CGA . -FMI HBA1 CBA . . -FMI HBA2 CBA . . -FMI CGA CBA O2A . -FMI O1A CGA . . -FMI O2A CGA . END -FMI FE NA . ADD -FMI FE NB . ADD -FMI FE ND . ADD -FMI NA C1A . ADD -FMI NB C1B . ADD -FMI NC C1C . ADD -FMI ND C4D . ADD -FMI C1A CHA . ADD +FMI O2D n/a CGD START +FMI CGD O2D CBD . +FMI O1D CGD . . +FMI CBD CGD CAD . +FMI HBD1 CBD . . +FMI HBD2 CBD . . +FMI CAD CBD C3D . +FMI HAD1 CAD . . +FMI HAD2 CAD . . +FMI C3D CAD C2D . +FMI C4D C3D CHA . +FMI CHA C4D HHA . +FMI HHA CHA . . +FMI C2D C3D C1D . +FMI CMD C2D HMD1 . +FMI HMD3 CMD . . +FMI HMD2 CMD . . +FMI HMD1 CMD . . +FMI C1D C2D CHD . +FMI ND C1D . . +FMI CHD C1D C4C . +FMI HHD CHD . . +FMI C4C CHD C3C . +FMI NC C4C FE . +FMI FE NC . . +FMI C3C C4C C2C . +FMI CAC C3C CBC . +FMI HAC1 CAC . . +FMI HAC2 CAC . . +FMI CBC CAC HBC1 . +FMI HBC3 CBC . . +FMI HBC2 CBC . . +FMI HBC1 CBC . . +FMI C2C C3C C1C . +FMI CMC C2C HMC1 . +FMI HMC3 CMC . . +FMI HMC2 CMC . . +FMI HMC1 CMC . . +FMI C1C C2C CHC . +FMI CHC C1C C4B . +FMI HHC CHC . . +FMI C4B CHC C3B . +FMI NB C4B . . +FMI C3B C4B C2B . +FMI OAB C3B . . +FMI C2B C3B C1B . +FMI CLB C2B HLB1 . +FMI HLB3 CLB . . +FMI HLB2 CLB . . +FMI HLB1 CLB . . +FMI CMB C2B CNB . +FMI HMB1 CMB . . +FMI HMB2 CMB . . +FMI CNB CMB HNB1 . +FMI HNB3 CNB . . +FMI HNB2 CNB . . +FMI HNB1 CNB . . +FMI C1B C2B CHB . +FMI CHB C1B C4A . +FMI HHB CHB . . +FMI C4A CHB C3A . +FMI NA C4A . . +FMI C3A C4A C2A . +FMI CMA C3A HMA1 . +FMI HMA3 CMA . . +FMI HMA2 CMA . . +FMI HMA1 CMA . . +FMI C2A C3A CAA . +FMI C1A C2A . . +FMI CAA C2A CBA . +FMI HAA1 CAA . . +FMI HAA2 CAA . . +FMI CBA CAA CGA . +FMI HBA1 CBA . . +FMI HBA2 CBA . . +FMI CGA CBA O2A . +FMI O1A CGA . . +FMI O2A CGA . END +FMI FE NA . ADD +FMI FE NB . ADD +FMI FE ND . ADD +FMI NA C1A . ADD +FMI NB C1B . ADD +FMI NC C1C . ADD +FMI ND C4D . ADD +FMI C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FMI NA N[5a](C[5a]C[5a]C)2{2|C<4>} +FMI NB N[5](C[5]C[5]C)2{1|O<1>,2|C<4>} +FMI NC N[5a](C[5a]C[5a]C)2{2|C<4>} +FMI ND N[5a](C[5a]C[5a]C)2{2|C<4>} +FMI C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FMI CHA C(C[5a]C[5a]N[5a])2(H) +FMI C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FMI C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|O<1>} +FMI CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +FMI C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +FMI C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +FMI CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +FMI C4B C[5](C[5]C[5]O)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +FMI C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FMI CHD C(C[5a]C[5a]N[5a])2(H) +FMI C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +FMI C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FMI CAA C(C[5a]C[5a]2)(CCHH)(H)2 +FMI C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FMI CMA C(C[5a]C[5a]2)(H)3 +FMI CBA C(CC[5a]HH)(COO)(H)2 +FMI CGA C(CCHH)(O)2 +FMI O1A O(CCO) +FMI O2A O(CCO) +FMI C2B C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +FMI CLB C(C[5]C[5]2C)(H)3 +FMI CMB C(C[5]C[5]2C)(CH3)(H)2 +FMI CNB C(CC[5]HH)(H)3 +FMI C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>} +FMI OAB O(C[5]C[5]2) +FMI C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FMI CMC C(C[5a]C[5a]2)(H)3 +FMI C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FMI CAC C(C[5a]C[5a]2)(CH3)(H)2 +FMI CBC C(CC[5a]HH)(H)3 +FMI C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +FMI CMD C(C[5a]C[5a]2)(H)3 +FMI C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +FMI CAD C(C[5a]C[5a]2)(CCHH)(H)2 +FMI CBD C(CC[5a]HH)(COO)(H)2 +FMI CGD C(CCHH)(O)2 +FMI O1D O(CCO) +FMI O2D O(CCO) +FMI HHA H(CC[5a]2) +FMI HHB H(CC[5a]C[5]) +FMI HHC H(CC[5a]C[5]) +FMI HHD H(CC[5a]2) +FMI HAA1 H(CC[5a]CH) +FMI HAA2 H(CC[5a]CH) +FMI HMA1 H(CC[5a]HH) +FMI HMA2 H(CC[5a]HH) +FMI HMA3 H(CC[5a]HH) +FMI HBA1 H(CCCH) +FMI HBA2 H(CCCH) +FMI HLB1 H(CC[5]HH) +FMI HLB2 H(CC[5]HH) +FMI HLB3 H(CC[5]HH) +FMI HMB1 H(CC[5]CH) +FMI HMB2 H(CC[5]CH) +FMI HNB1 H(CCHH) +FMI HNB2 H(CCHH) +FMI HNB3 H(CCHH) +FMI HMC1 H(CC[5a]HH) +FMI HMC2 H(CC[5a]HH) +FMI HMC3 H(CC[5a]HH) +FMI HAC1 H(CC[5a]CH) +FMI HAC2 H(CC[5a]CH) +FMI HBC1 H(CCHH) +FMI HBC2 H(CCHH) +FMI HBC3 H(CCHH) +FMI HMD1 H(CC[5a]HH) +FMI HMD2 H(CC[5a]HH) +FMI HMD3 H(CC[5a]HH) +FMI HAD1 H(CC[5a]CH) +FMI HAD2 H(CC[5a]CH) +FMI HBD1 H(CCCH) +FMI HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FMI FE NA single 1.945 0.020 1.945 0.020 -FMI FE NB single 1.945 0.020 1.945 0.020 -FMI FE NC single 1.945 0.020 1.945 0.020 -FMI FE ND single 1.945 0.020 1.945 0.020 -FMI NA C1A single 1.455 0.020 1.455 0.020 -FMI NA C4A single 1.455 0.020 1.455 0.020 -FMI NB C1B single 1.416 0.020 1.416 0.020 -FMI NB C4B double 1.416 0.020 1.416 0.020 -FMI NC C1C single 1.455 0.020 1.455 0.020 -FMI NC C4C double 1.455 0.020 1.455 0.020 -FMI ND C4D single 1.455 0.020 1.455 0.020 -FMI ND C1D single 1.455 0.020 1.455 0.020 -FMI C1A CHA single 1.483 0.020 1.483 0.020 -FMI C1A C2A double 1.490 0.020 1.490 0.020 -FMI CHA C4D double 1.483 0.020 1.483 0.020 -FMI HHA CHA single 1.082 0.013 0.975 0.010 -FMI C4D C3D single 1.490 0.020 1.490 0.020 -FMI CHB C1B double 1.340 0.020 1.340 0.020 -FMI C1B C2B single 1.507 0.020 1.507 0.020 -FMI C4A CHB single 1.483 0.020 1.483 0.020 -FMI HHB CHB single 1.082 0.013 0.975 0.010 -FMI C3A C4A double 1.490 0.020 1.490 0.020 -FMI CHC C1C double 1.483 0.020 1.483 0.020 -FMI C1C C2C single 1.490 0.020 1.490 0.020 -FMI C4B CHC single 1.475 0.020 1.475 0.020 -FMI HHC CHC single 1.082 0.013 0.975 0.010 -FMI C3B C4B single 1.460 0.020 1.460 0.020 -FMI CHD C1D double 1.483 0.020 1.483 0.020 -FMI C1D C2D single 1.490 0.020 1.490 0.020 -FMI C4C CHD single 1.483 0.020 1.483 0.020 -FMI HHD CHD single 1.082 0.013 0.975 0.010 -FMI C3C C4C single 1.490 0.020 1.490 0.020 -FMI CAA C2A single 1.510 0.020 1.510 0.020 -FMI C2A C3A single 1.490 0.020 1.490 0.020 -FMI CBA CAA single 1.524 0.020 1.524 0.020 -FMI HAA1 CAA single 1.089 0.010 0.989 0.005 -FMI HAA2 CAA single 1.089 0.010 0.989 0.005 -FMI CMA C3A single 1.506 0.020 1.506 0.020 -FMI HMA1 CMA single 1.089 0.010 0.989 0.005 -FMI HMA2 CMA single 1.089 0.010 0.989 0.005 -FMI HMA3 CMA single 1.089 0.010 0.989 0.005 -FMI CGA CBA single 1.510 0.020 1.510 0.020 -FMI HBA1 CBA single 1.089 0.010 0.989 0.005 -FMI HBA2 CBA single 1.089 0.010 0.989 0.005 -FMI O1A CGA deloc 1.250 0.020 1.250 0.020 -FMI O2A CGA deloc 1.250 0.020 1.250 0.020 -FMI CLB C2B single 1.524 0.020 1.524 0.020 -FMI CMB C2B single 1.524 0.020 1.524 0.020 -FMI C2B C3B single 1.507 0.020 1.507 0.020 -FMI HLB1 CLB single 1.089 0.010 0.989 0.005 -FMI HLB2 CLB single 1.089 0.010 0.989 0.005 -FMI HLB3 CLB single 1.089 0.010 0.989 0.005 -FMI CNB CMB single 1.513 0.020 1.513 0.020 -FMI HMB1 CMB single 1.089 0.010 0.989 0.005 -FMI HMB2 CMB single 1.089 0.010 0.989 0.005 -FMI HNB1 CNB single 1.089 0.010 0.989 0.005 -FMI HNB2 CNB single 1.089 0.010 0.989 0.005 -FMI HNB3 CNB single 1.089 0.010 0.989 0.005 -FMI OAB C3B double 1.220 0.020 1.220 0.020 -FMI CMC C2C single 1.506 0.020 1.506 0.020 -FMI C2C C3C double 1.490 0.020 1.490 0.020 -FMI HMC1 CMC single 1.089 0.010 0.989 0.005 -FMI HMC2 CMC single 1.089 0.010 0.989 0.005 -FMI HMC3 CMC single 1.089 0.010 0.989 0.005 -FMI CAC C3C single 1.510 0.020 1.510 0.020 -FMI CBC CAC single 1.513 0.020 1.513 0.020 -FMI HAC1 CAC single 1.089 0.010 0.989 0.005 -FMI HAC2 CAC single 1.089 0.010 0.989 0.005 -FMI HBC1 CBC single 1.089 0.010 0.989 0.005 -FMI HBC2 CBC single 1.089 0.010 0.989 0.005 -FMI HBC3 CBC single 1.089 0.010 0.989 0.005 -FMI CMD C2D single 1.506 0.020 1.506 0.020 -FMI C2D C3D double 1.490 0.020 1.490 0.020 -FMI HMD1 CMD single 1.089 0.010 0.989 0.005 -FMI HMD2 CMD single 1.089 0.010 0.989 0.005 -FMI HMD3 CMD single 1.089 0.010 0.989 0.005 -FMI C3D CAD single 1.510 0.020 1.510 0.020 -FMI CAD CBD single 1.524 0.020 1.524 0.020 -FMI HAD1 CAD single 1.089 0.010 0.989 0.005 -FMI HAD2 CAD single 1.089 0.010 0.989 0.005 -FMI CBD CGD single 1.510 0.020 1.510 0.020 -FMI HBD1 CBD single 1.089 0.010 0.989 0.005 -FMI HBD2 CBD single 1.089 0.010 0.989 0.005 -FMI O1D CGD deloc 1.250 0.020 1.250 0.020 -FMI CGD O2D deloc 1.250 0.020 1.250 0.020 +FMI FE NA SING n 2.04 0.09 2.04 0.09 +FMI FE NB SING n 2.03 0.09 2.03 0.09 +FMI FE NC SING n 2.03 0.09 2.03 0.09 +FMI FE ND SING n 2.04 0.09 2.04 0.09 +FMI NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +FMI NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +FMI NB C1B DOUBLE n 1.316 0.0193 1.316 0.0193 +FMI NB C4B SINGLE n 1.367 0.0100 1.367 0.0100 +FMI NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +FMI NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +FMI ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +FMI ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +FMI C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +FMI C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +FMI CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +FMI C4D C3D DOUBLE y 1.374 0.0147 1.374 0.0147 +FMI C1B CHB SINGLE n 1.400 0.0200 1.400 0.0200 +FMI C1B C2B SINGLE n 1.520 0.0109 1.520 0.0109 +FMI CHB C4A DOUBLE n 1.435 0.0190 1.435 0.0190 +FMI C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +FMI C1C CHC SINGLE n 1.411 0.0200 1.411 0.0200 +FMI C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +FMI CHC C4B DOUBLE n 1.384 0.0100 1.384 0.0100 +FMI C4B C3B SINGLE n 1.425 0.0200 1.425 0.0200 +FMI C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +FMI C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +FMI CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +FMI C4C C3C SINGLE y 1.374 0.0147 1.374 0.0147 +FMI C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +FMI C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +FMI CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +FMI C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +FMI CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +FMI CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +FMI CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +FMI C2B CLB SINGLE n 1.535 0.0113 1.535 0.0113 +FMI C2B CMB SINGLE n 1.544 0.0103 1.544 0.0103 +FMI C2B C3B SINGLE n 1.525 0.0178 1.525 0.0178 +FMI CMB CNB SINGLE n 1.515 0.0140 1.515 0.0140 +FMI C3B OAB DOUBLE n 1.215 0.0101 1.215 0.0101 +FMI C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +FMI C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +FMI C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +FMI CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +FMI C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +FMI C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +FMI C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +FMI CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +FMI CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +FMI CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +FMI CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +FMI CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +FMI CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +FMI CHC HHC SINGLE n 1.085 0.0150 0.953 0.0193 +FMI CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +FMI CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +FMI CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +FMI CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +FMI CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +FMI CLB HLB1 SINGLE n 1.092 0.0100 0.971 0.0172 +FMI CLB HLB2 SINGLE n 1.092 0.0100 0.971 0.0172 +FMI CLB HLB3 SINGLE n 1.092 0.0100 0.971 0.0172 +FMI CMB HMB1 SINGLE n 1.092 0.0100 0.980 0.0141 +FMI CMB HMB2 SINGLE n 1.092 0.0100 0.980 0.0141 +FMI CNB HNB1 SINGLE n 1.092 0.0100 0.976 0.0140 +FMI CNB HNB2 SINGLE n 1.092 0.0100 0.976 0.0140 +FMI CNB HNB3 SINGLE n 1.092 0.0100 0.976 0.0140 +FMI CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +FMI CAC HAC2 SINGLE n 1.092 0.0100 0.985 0.0107 +FMI CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +FMI CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +FMI CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +FMI CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +FMI CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +FMI CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +FMI CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +FMI CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -293,165 +378,157 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FMI O2D CGD O1D 123.000 3.000 -FMI O2D CGD CBD 118.500 3.000 -FMI O1D CGD CBD 118.500 3.000 -FMI CGD CBD HBD1 109.470 3.000 -FMI CGD CBD HBD2 109.470 3.000 -FMI CGD CBD CAD 109.470 3.000 -FMI HBD1 CBD HBD2 107.900 3.000 -FMI HBD1 CBD CAD 109.470 3.000 -FMI HBD2 CBD CAD 109.470 3.000 -FMI CBD CAD HAD1 109.470 3.000 -FMI CBD CAD HAD2 109.470 3.000 -FMI CBD CAD C3D 109.470 3.000 -FMI HAD1 CAD HAD2 107.900 3.000 -FMI HAD1 CAD C3D 109.470 3.000 -FMI HAD2 CAD C3D 109.470 3.000 -FMI CAD C3D C4D 126.000 3.000 -FMI CAD C3D C2D 126.000 3.000 -FMI C4D C3D C2D 108.000 3.000 -FMI C3D C4D CHA 117.000 3.000 -FMI C3D C4D ND 108.000 3.000 -FMI CHA C4D ND 108.000 3.000 -FMI C4D CHA HHA 120.000 3.000 -FMI C4D CHA C1A 120.000 3.000 -FMI HHA CHA C1A 120.000 3.000 -FMI C3D C2D CMD 126.000 3.000 -FMI C3D C2D C1D 108.000 3.000 -FMI CMD C2D C1D 126.000 3.000 -FMI C2D CMD HMD3 109.470 3.000 -FMI C2D CMD HMD2 109.470 3.000 -FMI C2D CMD HMD1 109.470 3.000 -FMI HMD3 CMD HMD2 109.470 3.000 -FMI HMD3 CMD HMD1 109.470 3.000 -FMI HMD2 CMD HMD1 109.470 3.000 -FMI C2D C1D ND 108.000 3.000 -FMI C2D C1D CHD 117.000 3.000 -FMI ND C1D CHD 108.000 3.000 -FMI C1D ND FE 109.500 3.000 -FMI C1D ND C4D 109.500 3.000 -FMI FE ND C4D 109.500 3.000 -FMI C1D CHD HHD 120.000 3.000 -FMI C1D CHD C4C 120.000 3.000 -FMI HHD CHD C4C 120.000 3.000 -FMI CHD C4C NC 108.000 3.000 -FMI CHD C4C C3C 117.000 3.000 -FMI NC C4C C3C 108.000 3.000 -FMI C4C NC FE 109.500 3.000 -FMI C4C NC C1C 109.500 3.000 -FMI FE NC C1C 109.500 3.000 -FMI NC FE NA 90.000 3.000 -FMI NC FE NB 90.000 3.000 -FMI NC FE ND 90.000 3.000 -FMI NA FE NB 90.000 3.000 -FMI NA FE ND 90.000 3.000 -FMI NB FE ND 90.000 3.000 -FMI C4C C3C CAC 126.000 3.000 -FMI C4C C3C C2C 108.000 3.000 -FMI CAC C3C C2C 126.000 3.000 -FMI C3C CAC HAC1 109.470 3.000 -FMI C3C CAC HAC2 109.470 3.000 -FMI C3C CAC CBC 109.470 3.000 -FMI HAC1 CAC HAC2 107.900 3.000 -FMI HAC1 CAC CBC 109.470 3.000 -FMI HAC2 CAC CBC 109.470 3.000 -FMI CAC CBC HBC3 109.470 3.000 -FMI CAC CBC HBC2 109.470 3.000 -FMI CAC CBC HBC1 109.470 3.000 -FMI HBC3 CBC HBC2 109.470 3.000 -FMI HBC3 CBC HBC1 109.470 3.000 -FMI HBC2 CBC HBC1 109.470 3.000 -FMI C3C C2C CMC 126.000 3.000 -FMI C3C C2C C1C 108.000 3.000 -FMI CMC C2C C1C 126.000 3.000 -FMI C2C CMC HMC3 109.470 3.000 -FMI C2C CMC HMC2 109.470 3.000 -FMI C2C CMC HMC1 109.470 3.000 -FMI HMC3 CMC HMC2 109.470 3.000 -FMI HMC3 CMC HMC1 109.470 3.000 -FMI HMC2 CMC HMC1 109.470 3.000 -FMI C2C C1C CHC 117.000 3.000 -FMI C2C C1C NC 108.000 3.000 -FMI CHC C1C NC 108.000 3.000 -FMI C1C CHC HHC 120.000 3.000 -FMI C1C CHC C4B 120.000 3.000 -FMI HHC CHC C4B 120.000 3.000 -FMI CHC C4B NB 120.000 3.000 -FMI CHC C4B C3B 120.000 3.000 -FMI NB C4B C3B 120.000 3.000 -FMI C4B NB FE 109.500 3.000 -FMI C4B NB C1B 109.470 3.000 -FMI FE NB C1B 109.500 3.000 -FMI C4B C3B OAB 120.500 3.000 -FMI C4B C3B C2B 120.000 3.000 -FMI OAB C3B C2B 120.500 3.000 -FMI C3B C2B CLB 109.470 3.000 -FMI C3B C2B CMB 109.470 3.000 -FMI C3B C2B C1B 109.500 3.000 -FMI CLB C2B CMB 111.000 3.000 -FMI CLB C2B C1B 109.470 3.000 -FMI CMB C2B C1B 109.470 3.000 -FMI C2B CLB HLB3 109.470 3.000 -FMI C2B CLB HLB2 109.470 3.000 -FMI C2B CLB HLB1 109.470 3.000 -FMI HLB3 CLB HLB2 109.470 3.000 -FMI HLB3 CLB HLB1 109.470 3.000 -FMI HLB2 CLB HLB1 109.470 3.000 -FMI C2B CMB HMB1 109.470 3.000 -FMI C2B CMB HMB2 109.470 3.000 -FMI C2B CMB CNB 111.000 3.000 -FMI HMB1 CMB HMB2 107.900 3.000 -FMI HMB1 CMB CNB 109.470 3.000 -FMI HMB2 CMB CNB 109.470 3.000 -FMI CMB CNB HNB3 109.470 3.000 -FMI CMB CNB HNB2 109.470 3.000 -FMI CMB CNB HNB1 109.470 3.000 -FMI HNB3 CNB HNB2 109.470 3.000 -FMI HNB3 CNB HNB1 109.470 3.000 -FMI HNB2 CNB HNB1 109.470 3.000 -FMI C2B C1B CHB 120.000 3.000 -FMI C2B C1B NB 120.000 3.000 -FMI CHB C1B NB 120.000 3.000 -FMI C1B CHB HHB 120.000 3.000 -FMI C1B CHB C4A 120.000 3.000 -FMI HHB CHB C4A 120.000 3.000 -FMI CHB C4A NA 108.000 3.000 -FMI CHB C4A C3A 117.000 3.000 -FMI NA C4A C3A 108.000 3.000 -FMI C4A NA FE 109.500 3.000 -FMI C4A NA C1A 109.500 3.000 -FMI FE NA C1A 109.500 3.000 -FMI C4A C3A CMA 126.000 3.000 -FMI C4A C3A C2A 108.000 3.000 -FMI CMA C3A C2A 126.000 3.000 -FMI C3A CMA HMA3 109.470 3.000 -FMI C3A CMA HMA2 109.470 3.000 -FMI C3A CMA HMA1 109.470 3.000 -FMI HMA3 CMA HMA2 109.470 3.000 -FMI HMA3 CMA HMA1 109.470 3.000 -FMI HMA2 CMA HMA1 109.470 3.000 -FMI C3A C2A C1A 108.000 3.000 -FMI C3A C2A CAA 126.000 3.000 -FMI C1A C2A CAA 126.000 3.000 -FMI C2A C1A NA 108.000 3.000 -FMI C2A C1A CHA 117.000 3.000 -FMI NA C1A CHA 108.000 3.000 -FMI C2A CAA HAA1 109.470 3.000 -FMI C2A CAA HAA2 109.470 3.000 -FMI C2A CAA CBA 109.470 3.000 -FMI HAA1 CAA HAA2 107.900 3.000 -FMI HAA1 CAA CBA 109.470 3.000 -FMI HAA2 CAA CBA 109.470 3.000 -FMI CAA CBA HBA1 109.470 3.000 -FMI CAA CBA HBA2 109.470 3.000 -FMI CAA CBA CGA 109.470 3.000 -FMI HBA1 CBA HBA2 107.900 3.000 -FMI HBA1 CBA CGA 109.470 3.000 -FMI HBA2 CBA CGA 109.470 3.000 -FMI CBA CGA O1A 118.500 3.000 -FMI CBA CGA O2A 118.500 3.000 -FMI O1A CGA O2A 123.000 3.000 +FMI C1A NA C4A 105.249 3.00 +FMI C1B NB C4B 106.295 3.00 +FMI C1C NC C4C 105.249 3.00 +FMI C4D ND C1D 105.249 3.00 +FMI NA C1A CHA 122.751 3.00 +FMI NA C1A C2A 108.743 1.50 +FMI CHA C1A C2A 128.506 3.00 +FMI C1A CHA C4D 124.237 3.00 +FMI C1A CHA HHA 117.882 3.00 +FMI C4D CHA HHA 117.882 3.00 +FMI ND C4D CHA 122.751 3.00 +FMI ND C4D C3D 108.743 1.50 +FMI CHA C4D C3D 128.506 3.00 +FMI NB C1B CHB 123.805 1.50 +FMI NB C1B C2B 112.653 1.50 +FMI CHB C1B C2B 123.542 3.00 +FMI C1B CHB C4A 126.159 3.00 +FMI C1B CHB HHB 116.964 1.50 +FMI C4A CHB HHB 116.878 3.00 +FMI NA C4A CHB 122.751 3.00 +FMI NA C4A C3A 108.743 1.50 +FMI CHB C4A C3A 128.506 3.00 +FMI NC C1C CHC 122.751 3.00 +FMI NC C1C C2C 108.743 1.50 +FMI CHC C1C C2C 128.506 3.00 +FMI C1C CHC C4B 128.448 1.50 +FMI C1C CHC HHC 116.610 3.00 +FMI C4B CHC HHC 114.942 3.00 +FMI NB C4B CHC 127.878 1.83 +FMI NB C4B C3B 110.526 1.50 +FMI CHC C4B C3B 121.595 1.50 +FMI ND C1D CHD 122.751 3.00 +FMI ND C1D C2D 108.743 1.50 +FMI CHD C1D C2D 128.506 3.00 +FMI C1D CHD C4C 124.237 3.00 +FMI C1D CHD HHD 117.882 3.00 +FMI C4C CHD HHD 117.882 3.00 +FMI NC C4C CHD 122.751 3.00 +FMI NC C4C C3C 108.743 1.50 +FMI CHD C4C C3C 128.506 3.00 +FMI C1A C2A CAA 125.377 3.00 +FMI C1A C2A C3A 108.632 3.00 +FMI CAA C2A C3A 125.990 1.50 +FMI C2A CAA CBA 113.932 3.00 +FMI C2A CAA HAA1 109.001 1.50 +FMI C2A CAA HAA2 109.001 1.50 +FMI CBA CAA HAA1 108.631 1.50 +FMI CBA CAA HAA2 108.631 1.50 +FMI HAA1 CAA HAA2 107.419 2.31 +FMI C4A C3A C2A 108.632 3.00 +FMI C4A C3A CMA 126.624 1.50 +FMI C2A C3A CMA 124.744 3.00 +FMI C3A CMA HMA1 109.572 1.50 +FMI C3A CMA HMA2 109.572 1.50 +FMI C3A CMA HMA3 109.572 1.50 +FMI HMA1 CMA HMA2 109.322 1.87 +FMI HMA1 CMA HMA3 109.322 1.87 +FMI HMA2 CMA HMA3 109.322 1.87 +FMI CAA CBA CGA 114.716 3.00 +FMI CAA CBA HBA1 108.790 1.50 +FMI CAA CBA HBA2 108.790 1.50 +FMI CGA CBA HBA1 108.586 1.50 +FMI CGA CBA HBA2 108.586 1.50 +FMI HBA1 CBA HBA2 107.505 1.50 +FMI CBA CGA O1A 117.968 3.00 +FMI CBA CGA O2A 117.968 3.00 +FMI O1A CGA O2A 124.063 1.82 +FMI C1B C2B CLB 112.221 2.04 +FMI C1B C2B CMB 111.549 3.00 +FMI C1B C2B C3B 102.847 3.00 +FMI CLB C2B CMB 110.351 1.50 +FMI CLB C2B C3B 110.148 2.99 +FMI CMB C2B C3B 110.007 1.50 +FMI C2B CLB HLB1 109.469 1.50 +FMI C2B CLB HLB2 109.469 1.50 +FMI C2B CLB HLB3 109.469 1.50 +FMI HLB1 CLB HLB2 109.332 1.58 +FMI HLB1 CLB HLB3 109.332 1.58 +FMI HLB2 CLB HLB3 109.332 1.58 +FMI C2B CMB CNB 114.216 2.02 +FMI C2B CMB HMB1 108.630 1.50 +FMI C2B CMB HMB2 108.630 1.50 +FMI CNB CMB HMB1 108.482 1.50 +FMI CNB CMB HMB2 108.482 1.50 +FMI HMB1 CMB HMB2 107.379 1.50 +FMI CMB CNB HNB1 109.575 1.50 +FMI CMB CNB HNB2 109.575 1.50 +FMI CMB CNB HNB3 109.575 1.50 +FMI HNB1 CNB HNB2 109.357 2.19 +FMI HNB1 CNB HNB3 109.357 2.19 +FMI HNB2 CNB HNB3 109.357 2.19 +FMI C4B C3B C2B 109.148 3.00 +FMI C4B C3B OAB 126.517 1.50 +FMI C2B C3B OAB 124.335 1.91 +FMI C1C C2C CMC 126.624 1.50 +FMI C1C C2C C3C 108.632 3.00 +FMI CMC C2C C3C 124.744 3.00 +FMI C2C CMC HMC1 109.572 1.50 +FMI C2C CMC HMC2 109.572 1.50 +FMI C2C CMC HMC3 109.572 1.50 +FMI HMC1 CMC HMC2 109.322 1.87 +FMI HMC1 CMC HMC3 109.322 1.87 +FMI HMC2 CMC HMC3 109.322 1.87 +FMI C4C C3C C2C 108.632 3.00 +FMI C4C C3C CAC 125.476 3.00 +FMI C2C C3C CAC 125.891 1.50 +FMI C3C CAC CBC 112.705 1.50 +FMI C3C CAC HAC1 109.068 1.50 +FMI C3C CAC HAC2 109.068 1.50 +FMI CBC CAC HAC1 108.996 1.50 +FMI CBC CAC HAC2 108.996 1.50 +FMI HAC1 CAC HAC2 107.849 1.50 +FMI CAC CBC HBC1 109.532 1.50 +FMI CAC CBC HBC2 109.532 1.50 +FMI CAC CBC HBC3 109.532 1.50 +FMI HBC1 CBC HBC2 109.323 2.47 +FMI HBC1 CBC HBC3 109.323 2.47 +FMI HBC2 CBC HBC3 109.323 2.47 +FMI C1D C2D CMD 126.624 1.50 +FMI C1D C2D C3D 108.632 3.00 +FMI CMD C2D C3D 124.744 3.00 +FMI C2D CMD HMD1 109.572 1.50 +FMI C2D CMD HMD2 109.572 1.50 +FMI C2D CMD HMD3 109.572 1.50 +FMI HMD1 CMD HMD2 109.322 1.87 +FMI HMD1 CMD HMD3 109.322 1.87 +FMI HMD2 CMD HMD3 109.322 1.87 +FMI C4D C3D C2D 108.632 3.00 +FMI C4D C3D CAD 125.377 3.00 +FMI C2D C3D CAD 125.990 1.50 +FMI C3D CAD CBD 113.932 3.00 +FMI C3D CAD HAD1 109.001 1.50 +FMI C3D CAD HAD2 109.001 1.50 +FMI CBD CAD HAD1 108.631 1.50 +FMI CBD CAD HAD2 108.631 1.50 +FMI HAD1 CAD HAD2 107.419 2.31 +FMI CAD CBD CGD 114.716 3.00 +FMI CAD CBD HBD1 108.790 1.50 +FMI CAD CBD HBD2 108.790 1.50 +FMI CGD CBD HBD1 108.586 1.50 +FMI CGD CBD HBD2 108.586 1.50 +FMI HBD1 CBD HBD2 107.505 1.50 +FMI CBD CGD O1D 117.968 3.00 +FMI CBD CGD O2D 117.968 3.00 +FMI O1D CGD O2D 124.063 1.82 +FMI ND FE NC 89.772 6.92 +FMI ND FE NA 89.772 6.92 +FMI ND FE NB 172.479 12.514 +FMI NC FE NA 172.479 12.514 +FMI NC FE NB 89.772 6.92 +FMI NA FE NB 89.772 6.92 loop_ _chem_comp_tor.comp_id @@ -463,52 +540,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FMI var_1 O2D CGD CBD CAD 179.986 20.000 3 -FMI var_2 CGD CBD CAD C3D 179.949 20.000 3 -FMI var_3 CBD CAD C3D C2D 94.952 20.000 2 -FMI CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -FMI var_4 C3D C4D CHA C1A -176.659 20.000 1 -FMI CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -FMI var_5 C3D C2D CMD HMD1 -89.968 20.000 1 -FMI CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -FMI CONST_4 C2D C1D ND FE 0.000 0.000 0 -FMI CONST_5 C1D ND C4D C3D 31.339 0.000 0 -FMI var_6 C2D C1D CHD C4C 172.769 20.000 1 -FMI var_7 C1D CHD C4C C3C -178.288 20.000 1 -FMI var_8 CHD C4C NC FE -16.787 20.000 1 -FMI CONST_6 C4C NC C1C C2C 38.172 0.000 0 -FMI var_9 C4C NC FE NA -105.407 20.000 1 -FMI var_10 NC FE NA C4A -105.289 20.000 1 -FMI var_11 NC FE NB C4B -9.479 20.000 1 -FMI var_12 NC FE ND C1D 8.872 20.000 1 -FMI CONST_7 CHD C4C C3C C2C 180.000 0.000 0 -FMI var_13 C4C C3C CAC CBC -85.021 20.000 2 -FMI var_14 C3C CAC CBC HBC1 -59.989 20.000 3 -FMI CONST_8 C4C C3C C2C C1C 0.000 0.000 0 -FMI var_15 C3C C2C CMC HMC1 -89.927 20.000 1 -FMI CONST_9 C3C C2C C1C CHC 180.000 0.000 0 -FMI var_16 C2C C1C CHC C4B 178.250 20.000 1 -FMI var_17 C1C CHC C4B C3B 179.797 20.000 1 -FMI var_18 CHC C4B NB FE 17.160 20.000 1 -FMI var_19 C4B NB C1B C2B -34.727 20.000 1 -FMI var_20 CHC C4B C3B C2B 148.588 20.000 1 -FMI var_21 C4B C3B C2B C1B 5.883 20.000 1 -FMI var_22 C3B C2B CLB HLB1 173.599 20.000 1 -FMI var_23 C3B C2B CMB CNB 66.309 20.000 1 -FMI var_24 C2B CMB CNB HNB1 -179.990 20.000 3 -FMI var_25 C3B C2B C1B CHB -159.438 20.000 1 -FMI var_26 C2B C1B CHB C4A -178.649 20.000 1 -FMI var_27 C1B CHB C4A C3A 175.439 20.000 1 -FMI var_28 CHB C4A NA FE -14.566 20.000 1 -FMI CONST_10 C4A NA C1A C2A 31.856 0.000 0 -FMI CONST_11 CHB C4A C3A C2A 180.000 0.000 0 -FMI var_29 C4A C3A CMA HMA1 89.970 20.000 1 -FMI CONST_12 C4A C3A C2A CAA 180.000 0.000 0 -FMI CONST_13 C3A C2A C1A NA 0.000 0.000 0 -FMI var_30 C2A C1A CHA C4D -175.781 20.000 1 -FMI var_31 C3A C2A CAA CBA -90.014 20.000 2 -FMI var_32 C2A CAA CBA CGA 180.000 20.000 3 -FMI var_33 CAA CBA CGA O2A 0.031 20.000 3 +FMI const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +FMI const_49 C3A C4A NA C1A 0.000 0.0 1 +FMI sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 +FMI sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 +FMI const_23 NC C1C C2C C3C 0.000 0.0 1 +FMI const_26 CHC C1C C2C CMC 0.000 0.0 1 +FMI sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 +FMI sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 +FMI sp2_sp2_17 C2B C3B C4B NB 0.000 5.0 1 +FMI sp2_sp2_20 OAB C3B C4B CHC 0.000 5.0 1 +FMI sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +FMI sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 +FMI const_45 ND C1D C2D C3D 0.000 0.0 1 +FMI const_48 CHD C1D C2D CMD 0.000 0.0 1 +FMI sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 +FMI sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 +FMI const_31 C2C C3C C4C NC 0.000 0.0 1 +FMI const_34 CAC C3C C4C CHD 0.000 0.0 1 +FMI sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 +FMI const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +FMI const_10 CAA C2A C3A CMA 0.000 0.0 1 +FMI sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +FMI sp2_sp3_19 C4A C3A CMA HMA1 150.000 20.0 6 +FMI sp2_sp2_51 C3B C4B NB C1B 0.000 5.0 1 +FMI sp2_sp2_15 C2B C1B NB C4B 0.000 5.0 1 +FMI sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +FMI sp3_sp3_13 CMB C2B CLB HLB1 60.000 10.0 3 +FMI sp3_sp3_22 CLB C2B CMB CNB 60.000 10.0 3 +FMI sp2_sp3_11 OAB C3B C2B CLB -60.000 20.0 6 +FMI sp3_sp3_28 C2B CMB CNB HNB1 180.000 10.0 3 +FMI const_21 C2C C1C NC C4C 0.000 0.0 1 +FMI const_53 C3C C4C NC C1C 0.000 0.0 1 +FMI sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 +FMI const_27 C1C C2C C3C C4C 0.000 0.0 1 +FMI const_30 CMC C2C C3C CAC 0.000 0.0 1 +FMI sp2_sp3_38 C4C C3C CAC CBC -90.000 20.0 6 +FMI sp3_sp3_37 C3C CAC CBC HBC1 180.000 10.0 3 +FMI sp2_sp3_43 C1D C2D CMD HMD1 150.000 20.0 6 +FMI const_41 C1D C2D C3D C4D 0.000 0.0 1 +FMI const_44 CMD C2D C3D CAD 0.000 0.0 1 +FMI sp2_sp3_50 C4D C3D CAD CBD -90.000 20.0 6 +FMI sp3_sp3_46 C3D CAD CBD CGD 180.000 10.0 3 +FMI sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 +FMI const_55 C2D C1D ND C4D 0.000 0.0 1 +FMI const_35 C3D C4D ND C1D 0.000 0.0 1 +FMI const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +FMI const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +FMI sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +FMI sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +FMI sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +FMI sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +FMI const_37 C2D C3D C4D ND 0.000 0.0 1 +FMI const_40 CAD C3D C4D CHA 0.000 0.0 1 +FMI sp2_sp3_5 CHB C1B C2B CLB -60.000 20.0 6 +FMI sp2_sp2_65 C2B C1B CHB C4A 180.000 5.0 2 +FMI sp2_sp2_68 NB C1B CHB HHB 180.000 5.0 2 +FMI sp2_sp2_69 C3A C4A CHB C1B 180.000 5.0 2 +FMI sp2_sp2_72 NA C4A CHB HHB 180.000 5.0 2 +FMI const_11 C2A C3A C4A NA 0.000 0.0 1 +FMI const_14 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -518,85 +609,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FMI chir_01 NA FE C1A C4A negativ -FMI chir_02 NB FE C1B C4B positiv -FMI chir_03 NC FE C1C C4C negativ -FMI chir_04 ND FE C4D C1D negativ -FMI chir_05 C2B C1B CLB CMB negativ +FMI chir_1 C2B C3B C1B CMB negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FMI plan-1 C1A 0.020 -FMI plan-1 NA 0.020 -FMI plan-1 CHA 0.020 -FMI plan-1 C2A 0.020 -FMI plan-1 C4A 0.020 -FMI plan-1 C3A 0.020 -FMI plan-1 CHB 0.020 -FMI plan-1 CAA 0.020 -FMI plan-1 CMA 0.020 -FMI plan-1 HHA 0.020 -FMI plan-1 HHB 0.020 -FMI plan-2 CHA 0.020 -FMI plan-2 C1A 0.020 -FMI plan-2 C4D 0.020 -FMI plan-2 HHA 0.020 -FMI plan-3 C4D 0.020 -FMI plan-3 ND 0.020 -FMI plan-3 CHA 0.020 -FMI plan-3 C3D 0.020 -FMI plan-3 C1D 0.020 -FMI plan-3 C2D 0.020 -FMI plan-3 CHD 0.020 -FMI plan-3 CMD 0.020 -FMI plan-3 CAD 0.020 -FMI plan-3 HHA 0.020 -FMI plan-3 HHD 0.020 -FMI plan-4 C1B 0.020 -FMI plan-4 NB 0.020 -FMI plan-4 CHB 0.020 -FMI plan-4 C2B 0.020 -FMI plan-4 HHB 0.020 -FMI plan-5 CHB 0.020 -FMI plan-5 C1B 0.020 -FMI plan-5 C4A 0.020 -FMI plan-5 HHB 0.020 -FMI plan-6 C1C 0.020 -FMI plan-6 NC 0.020 -FMI plan-6 CHC 0.020 -FMI plan-6 C2C 0.020 -FMI plan-6 C4C 0.020 -FMI plan-6 C3C 0.020 -FMI plan-6 CHD 0.020 -FMI plan-6 CMC 0.020 -FMI plan-6 CAC 0.020 -FMI plan-6 HHC 0.020 -FMI plan-6 HHD 0.020 -FMI plan-7 CHC 0.020 -FMI plan-7 C1C 0.020 -FMI plan-7 C4B 0.020 -FMI plan-7 HHC 0.020 -FMI plan-8 C4B 0.020 -FMI plan-8 NB 0.020 -FMI plan-8 CHC 0.020 -FMI plan-8 C3B 0.020 -FMI plan-8 HHC 0.020 -FMI plan-9 CHD 0.020 -FMI plan-9 C1D 0.020 -FMI plan-9 C4C 0.020 -FMI plan-9 HHD 0.020 -FMI plan-10 CGA 0.020 +FMI plan-1 C1A 0.020 +FMI plan-1 C2A 0.020 +FMI plan-1 C3A 0.020 +FMI plan-1 C4A 0.020 +FMI plan-1 CAA 0.020 +FMI plan-1 CHA 0.020 +FMI plan-1 CHB 0.020 +FMI plan-1 CMA 0.020 +FMI plan-1 NA 0.020 +FMI plan-2 C1C 0.020 +FMI plan-2 C2C 0.020 +FMI plan-2 C3C 0.020 +FMI plan-2 C4C 0.020 +FMI plan-2 CAC 0.020 +FMI plan-2 CHC 0.020 +FMI plan-2 CHD 0.020 +FMI plan-2 CMC 0.020 +FMI plan-2 NC 0.020 +FMI plan-3 C1D 0.020 +FMI plan-3 C2D 0.020 +FMI plan-3 C3D 0.020 +FMI plan-3 C4D 0.020 +FMI plan-3 CAD 0.020 +FMI plan-3 CHA 0.020 +FMI plan-3 CHD 0.020 +FMI plan-3 CMD 0.020 +FMI plan-3 ND 0.020 +FMI plan-4 C1A 0.020 +FMI plan-4 C4D 0.020 +FMI plan-4 CHA 0.020 +FMI plan-4 HHA 0.020 +FMI plan-5 C1B 0.020 +FMI plan-5 C2B 0.020 +FMI plan-5 CHB 0.020 +FMI plan-5 NB 0.020 +FMI plan-6 C1B 0.020 +FMI plan-6 C4A 0.020 +FMI plan-6 CHB 0.020 +FMI plan-6 HHB 0.020 +FMI plan-7 C1C 0.020 +FMI plan-7 C4B 0.020 +FMI plan-7 CHC 0.020 +FMI plan-7 HHC 0.020 +FMI plan-8 C3B 0.020 +FMI plan-8 C4B 0.020 +FMI plan-8 CHC 0.020 +FMI plan-8 NB 0.020 +FMI plan-9 C1D 0.020 +FMI plan-9 C4C 0.020 +FMI plan-9 CHD 0.020 +FMI plan-9 HHD 0.020 FMI plan-10 CBA 0.020 +FMI plan-10 CGA 0.020 FMI plan-10 O1A 0.020 FMI plan-10 O2A 0.020 +FMI plan-11 C2B 0.020 FMI plan-11 C3B 0.020 FMI plan-11 C4B 0.020 -FMI plan-11 C2B 0.020 FMI plan-11 OAB 0.020 -FMI plan-12 CGD 0.020 FMI plan-12 CBD 0.020 +FMI plan-12 CGD 0.020 FMI plan-12 O1D 0.020 FMI plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FMI ring-1 NA YES +FMI ring-1 C1A YES +FMI ring-1 C4A YES +FMI ring-1 C2A YES +FMI ring-1 C3A YES +FMI ring-2 NC YES +FMI ring-2 C1C YES +FMI ring-2 C4C YES +FMI ring-2 C2C YES +FMI ring-2 C3C YES +FMI ring-3 NB NO +FMI ring-3 C1B NO +FMI ring-3 C4B NO +FMI ring-3 C2B NO +FMI ring-3 C3B NO +FMI ring-4 ND YES +FMI ring-4 C4D YES +FMI ring-4 C1D YES +FMI ring-4 C2D YES +FMI ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FMI acedrg 289 "dictionary generator" +FMI acedrg_database 12 "data source" +FMI rdkit 2019.09.1 "Chemoinformatics tool" +FMI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FMI servalcat 0.4.62 'optimization tool' diff --git a/f/FNE.cif b/f/FNE.cif index a149685fc8..c6623d17cf 100644 --- a/f/FNE.cif +++ b/f/FNE.cif @@ -7,27 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FNE FNE '(MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARB' NON-POLYMER 9 9 . +FNE FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI) NON-POLYMER 7 7 . data_comp_FNE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FNE O3 O O 0.000 24.822 46.959 2.192 -FNE C3 C CSP 0.000 25.087 47.044 3.285 -FNE FE FE FE 0.000 26.039 47.154 4.841 -FNE S4 S S2 0.000 27.411 48.677 3.968 -FNE NI NI NI 0.000 28.952 47.577 4.461 -FNE C1 C CSP 0.000 24.949 45.925 5.686 -FNE O1 O O 0.000 23.998 45.476 6.048 -FNE C2 C CSP 0.000 24.982 48.575 5.420 -FNE O2 O O 0.000 24.314 49.485 5.364 +FNE NI NI NI NI 4.00 29.659 45.781 3.281 +FNE FE FE FE FE 10.00 26.008 47.594 5.023 +FNE C1 C1 C C -2 25.251 46.153 5.815 +FNE C2 C2 C C -2 24.560 48.636 5.329 +FNE C3 C3 C C -2 25.423 47.107 3.381 +FNE O1 O1 O O 0 24.658 45.028 6.434 +FNE O2 O2 O O 0 23.428 49.449 5.569 +FNE O3 O3 O O 0 24.967 46.728 2.097 +FNE S4 S4 S S -2 28.045 46.499 4.739 loop_ _chem_comp_tree.comp_id @@ -36,34 +38,46 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FNE O3 n/a C3 START -FNE C3 O3 FE . -FNE FE C3 C2 . -FNE S4 FE NI . -FNE NI S4 . . -FNE C1 FE O1 . -FNE O1 C1 . . -FNE C2 FE O2 . -FNE O2 C2 . END -FNE NI FE . ADD +FNE C3 O3 FE . +FNE FE C3 C2 . +FNE S4 FE NI . +FNE NI S4 . . +FNE C1 FE O1 . +FNE O1 C1 . . +FNE C2 FE O2 . +FNE O2 C2 . END +FNE NI FE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FNE C1 C(O) +FNE C2 C(O) +FNE C3 C(O) +FNE O1 O(C) +FNE O2 O(C) +FNE O3 O(C) +FNE S4 S loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FNE NI FE single 2.635 0.020 2.635 0.020 -FNE NI S4 single 2.400 0.020 2.400 0.020 -FNE C1 FE single 1.825 0.020 1.825 0.020 -FNE C2 FE single 1.825 0.020 1.825 0.020 -FNE FE C3 single 1.825 0.020 1.825 0.020 -FNE S4 FE single 2.235 0.020 2.235 0.020 -FNE O1 C1 triple 1.130 0.020 1.130 0.020 -FNE O2 C2 triple 1.130 0.020 1.130 0.020 -FNE C3 O3 triple 1.130 0.020 1.130 0.020 +FNE NI S4 SING n 2.29 0.1 2.29 0.1 +FNE FE C1 SING n 1.81 0.02 1.81 0.02 +FNE FE C2 SING n 1.81 0.02 1.81 0.02 +FNE FE C3 SING n 1.81 0.02 1.81 0.02 +FNE FE S4 SING n 2.33 0.02 2.33 0.02 +FNE C1 O1 DOUBLE n 1.414 0.0200 1.414 0.0200 +FNE C2 O2 DOUBLE n 1.414 0.0200 1.414 0.0200 +FNE C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 loop_ _chem_comp_angle.comp_id @@ -72,34 +86,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FNE O3 C3 FE 180.000 3.000 -FNE C3 FE S4 90.000 3.000 -FNE C3 FE C1 90.000 3.000 -FNE C3 FE C2 90.000 3.000 -FNE C3 FE NI 90.000 3.000 -FNE S4 FE C1 180.000 3.000 -FNE S4 FE C2 90.000 3.000 -FNE C1 FE C2 90.000 3.000 -FNE S4 FE NI 58.362 3.000 -FNE C1 FE NI 90.000 3.000 -FNE C2 FE NI 90.000 3.000 -FNE FE S4 NI 69.186 3.000 -FNE S4 NI FE 52.452 3.000 -FNE FE C1 O1 180.000 3.000 -FNE FE C2 O2 180.000 3.000 +FNE FE C1 O1 180.00 5.0 +FNE FE C2 O2 180.00 5.0 +FNE FE C3 O3 180.00 5.0 +FNE C1 FE C2 92.711 2.214 +FNE C1 FE C3 92.711 2.214 +FNE C1 FE S4 91.957 4.378 +FNE C2 FE C3 92.711 2.214 +FNE C2 FE S4 170.939 5.127 +FNE C3 FE S4 91.957 4.378 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FNE var_1 O3 C3 FE C2 133.642 20.000 1 -FNE var_2 C3 FE S4 NI -126.244 20.000 1 -FNE var_3 S4 NI FE C3 62.162 20.000 1 -FNE var_4 C3 FE C1 O1 -53.275 20.000 1 -FNE var_5 C3 FE C2 O2 -28.010 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FNE acedrg 295 'dictionary generator' +FNE 'acedrg_database' 12 'data source' +FNE rdkit 2019.09.1 'Chemoinformatics tool' +FNE servalcat 0.4.76 'optimization tool' +FNE metalCoord 0.1.30 'metal coordination analysis' diff --git a/f/FS0.cif b/f/FS0.cif new file mode 100644 index 0000000000..79658f56b7 --- /dev/null +++ b/f/FS0.cif @@ -0,0 +1,85 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FS0 FS0 "FE2/S3 CLUSTER" NON-POLYMER 4 3 . + +data_comp_FS0 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FS0 FE1 FE1 FE FE 4.00 -1.408 -3.668 -8.741 +FS0 FE2 FE2 FE FE 5.00 -2.588 -4.198 -10.905 +FS0 S1 S1 S S -2 -0.493 -4.940 -10.399 +FS0 S2 S2 S S -2 -3.664 -3.606 -8.984 +FS0 S5 S5 S S1 -1 -2.443 -2.395 -12.277 +FS0 H1 H1 H HSH1 0 -3.569 -2.012 -12.569 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FS0 S1 S +FS0 S2 S +FS0 S5 S(H) +FS0 H1 H(S) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FS0 S5 FE2 SING n 2.27 0.04 2.27 0.04 +FS0 FE2 S1 SING n 2.28 0.04 2.28 0.04 +FS0 FE2 S2 SING n 2.28 0.04 2.28 0.04 +FS0 S1 FE1 SING n 2.28 0.04 2.28 0.04 +FS0 S2 FE1 SING n 2.27 0.04 2.27 0.04 +FS0 S5 H1 SINGLE n 1.338 0.0100 1.225 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FS0 FE2 S5 H1 109.47 5.0 +FS0 S1 FE1 S2 109.495 7.609 +FS0 S1 FE2 S5 109.495 7.609 +FS0 S1 FE2 S2 109.495 7.609 +FS0 S5 FE2 S2 109.495 7.609 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FS0 acedrg 290 "dictionary generator" +FS0 acedrg_database 12 "data source" +FS0 rdkit 2019.09.1 "Chemoinformatics tool" +FS0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FS0 servalcat 0.4.62 'optimization tool' diff --git a/f/FS2.cif b/f/FS2.cif index 5e6ae06020..9e71498f11 100644 --- a/f/FS2.cif +++ b/f/FS2.cif @@ -7,76 +7,246 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FS2 FS2 'FE-S-O HYBRID CLUSTER ' NON-POLYMER 10 9 . +FS2 FS2 fs2 NON-POLYMER 1 1 '.' data_comp_FS2 +_chem_comp.id FS2 +_chem_comp.name "FE-S-O HYBRID CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 O3 S2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2000-05-26 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 335.508 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code FS2 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag Y +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code ? +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -FS2 HS6 H H 0.000 0.000 0.000 0.000 -FS2 S6 S ST 0.000 -0.877 0.662 0.560 -FS2 FE5 FE FE 0.000 -3.159 0.807 0.164 -FS2 FE6 FE FE 0.000 -1.394 2.854 0.414 -FS2 S5 S S2 0.000 -3.439 3.012 -0.312 -FS2 FE8 FE FE 0.000 -1.377 0.973 2.922 -FS2 O8 O O2 0.000 -1.698 3.178 2.436 -FS2 O9 O O2 0.000 -2.920 1.168 4.077 -FS2 O1 O O 0.000 -40.259 -0.337 -0.739 -FS2 FE7 FE FE 0.000 -4.876 0.733 3.351 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FS2 HS6 n/a S6 START -FS2 S6 HS6 FE8 . -FS2 FE5 S6 . . -FS2 FE6 S6 S5 . -FS2 S5 FE6 . . -FS2 FE8 S6 O1 . -FS2 O8 FE8 . . -FS2 O9 FE8 . . -FS2 O1 FE8 FE7 . -FS2 FE7 O1 . END -FS2 FE5 FE6 . ADD -FS2 FE5 S5 . ADD -FS2 FE5 O1 . ADD -FS2 FE6 FE8 . ADD -FS2 FE6 O8 . ADD -FS2 FE7 O9 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +FS2 FE5 FE5 FE FE 0 0 N N N N N N 20.591 19.558 23.917 FE5 FS2 1 +FS2 FE6 FE6 FE FE 0 0 N N N N N N 20.745 22.214 24.458 FE6 FS2 2 +FS2 FE7 FE7 FE FE 0 0 N N N N N N 17.259 18.635 24.994 FE7 FS2 3 +FS2 FE8 FE8 FE FE 0 0 N N N N N N 19.536 20.594 26.854 FE8 FS2 4 +FS2 S5 S5 S S 0 1 N N N N N N 20.035 21.327 22.602 S5 FS2 5 +FS2 S6 S6 S S 0 1 N N N N N N 21.678 20.575 25.697 S6 FS2 6 +FS2 O8 O8 O O 0 1 N N N N N N 18.965 22.342 25.506 O8 FS2 7 +FS2 O9 O9 O O 0 1 N N N N N N 17.717 19.990 26.573 O9 FS2 8 +FS2 O1 O1 O O 0 1 N N N N N N 0 0 0 O1 FS2 9 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FS2 FE5 FE6 single 2.470 0.020 2.470 0.020 -FS2 FE5 S5 single 2.235 0.020 2.235 0.020 -FS2 FE5 S6 single 2.135 0.020 2.135 0.020 -FS2 FE5 O1 single 2.040 0.020 2.040 0.020 -FS2 FE6 FE8 single 2.470 0.020 2.470 0.020 -FS2 S5 FE6 single 2.235 0.020 2.235 0.020 -FS2 FE6 S6 single 2.135 0.020 2.135 0.020 -FS2 FE6 O8 single 1.870 0.020 1.870 0.020 -FS2 FE7 O9 single 1.870 0.020 1.870 0.020 -FS2 FE7 O1 single 2.040 0.020 2.040 0.020 -FS2 FE8 S6 single 2.135 0.020 2.135 0.020 -FS2 O8 FE8 single 1.870 0.020 1.870 0.020 -FS2 O9 FE8 single 1.870 0.020 1.870 0.020 -FS2 O1 FE8 single 2.040 0.020 2.040 0.020 -FS2 S6 HS6 single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +FS2 FE5 S5 SING N N 2 2.33 0.06 2.33 0.06 +FS2 FE5 S6 SING N N 3 2.33 0.06 2.33 0.06 +FS2 FE6 S5 SING N N 6 2.33 0.04 2.33 0.04 +FS2 FE6 S6 SING N N 7 2.33 0.04 2.33 0.04 +FS2 FE6 O8 SING N N 8 1.9 0.11 1.9 0.11 +FS2 FE7 O9 SING N N 9 1.99 0.13 1.99 0.13 +FS2 FE7 O1 SING N N 10 1.99 0.13 1.99 0.13 +FS2 FE8 S6 SING N N 11 2.3 0.09 2.3 0.09 +FS2 FE8 O8 SING N N 12 1.99 0.13 1.99 0.13 +FS2 FE8 O1 SING N N 14 1.99 0.13 1.99 0.13 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +FS2 InChI InChI 1.06 InChI=1S/4Fe.3O.2S +FS2 InChIKey InChI 1.06 DEAINXNPDRNZAH-UHFFFAOYSA-N +FS2 SMILES_CANONICAL CACTVS 3.385 O1[Fe]O[Fe]1O[Fe]2S[Fe]S2 +FS2 SMILES CACTVS 3.385 O1[Fe]O[Fe]1O[Fe]2S[Fe]S2 +FS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O1[Fe]O2[Fe]134O[Fe]356[S]4[Fe]52S6 +FS2 SMILES "OpenEye OEToolkits" 2.0.7 O1[Fe]O2[Fe]134O[Fe]356[S]4[Fe]52S6 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +FS2 'Create component' 2000-05-26 EBI +FS2 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +FS2 FE5 Fe 0.000 0.000 1 +FS2 FE6 Fe 0.000 0.000 2 +FS2 FE7 Fe 0.000 0.000 3 +FS2 FE8 Fe 0.000 0.000 4 +FS2 S5 S 0.000 0.000 5 +FS2 S6 S 0.000 0.000 6 +FS2 O8 O 0.000 0.000 7 +FS2 O9 O 0.000 0.000 8 +FS2 O1 O 0.000 0.000 9 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +FS2 FE5 FE6 SINGLE NONE 1 +FS2 FE5 S5 SINGLE NONE 2 +FS2 FE5 S6 SINGLE NONE 3 +FS2 FE5 O1 SINGLE NONE 4 +FS2 FE6 FE8 SINGLE NONE 5 +FS2 FE6 S5 SINGLE NONE 6 +FS2 FE6 S6 SINGLE NONE 7 +FS2 FE6 O8 SINGLE NONE 8 +FS2 FE7 O9 SINGLE NONE 9 +FS2 FE7 O1 SINGLE NONE 10 +FS2 FE8 S6 SINGLE NONE 11 +FS2 FE8 O8 SINGLE NONE 12 +FS2 FE8 O9 SINGLE NONE 13 +FS2 FE8 O1 SINGLE NONE 14 + +_pdbe_chem_comp_substructure.comp_id FS2 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe-][O+3]2[Fe@OH23-]34S[Fe]356O[Fe-]125[S]46' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/4Fe.3O.2S/q;3*-1;;;+3;;' +_pdbe_chem_comp_substructure.substructure_inchikeys UJSONCOUTHJUOR-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +FS2 FE5 S1 1 +FS2 FE6 S1 1 +FS2 FE7 S1 1 +FS2 FE8 S1 1 +FS2 S5 S1 1 +FS2 S6 S1 1 +FS2 O8 S1 1 +FS2 O9 S1 1 +FS2 O1 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id FS2 +_pdbe_chem_comp_rdkit_properties.exactmw 335.669 +_pdbe_chem_comp_rdkit_properties.amw 335.511 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 61.832 +_pdbe_chem_comp_rdkit_properties.tpsa 24.460 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.081 +_pdbe_chem_comp_rdkit_properties.CrippenMR 18.437 +_pdbe_chem_comp_rdkit_properties.chi0v 9.505 +_pdbe_chem_comp_rdkit_properties.chi1v 17.343 +_pdbe_chem_comp_rdkit_properties.chi2v 120.381 +_pdbe_chem_comp_rdkit_properties.chi3v 120.381 +_pdbe_chem_comp_rdkit_properties.chi4v 249.427 +_pdbe_chem_comp_rdkit_properties.chi0n 3.455 +_pdbe_chem_comp_rdkit_properties.chi1n 1.982 +_pdbe_chem_comp_rdkit_properties.chi2n 1.696 +_pdbe_chem_comp_rdkit_properties.chi3n 1.696 +_pdbe_chem_comp_rdkit_properties.chi4n 1.202 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.498 +_pdbe_chem_comp_rdkit_properties.kappa1 4.656 +_pdbe_chem_comp_rdkit_properties.kappa2 0.639 +_pdbe_chem_comp_rdkit_properties.kappa3 0.117 +_pdbe_chem_comp_rdkit_properties.Phi 0.331 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +FS2 UniChem PDBe FS2 +FS2 UniChem PDBe VQ8 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +FS2 FE5 0.974 -1.739 -0.654 ETKDGv3 1 +FS2 FE6 1.341 1.219 -0.525 ETKDGv3 2 +FS2 FE7 -1.847 -0.168 1.199 ETKDGv3 3 +FS2 FE8 -0.655 1.121 0.204 ETKDGv3 4 +FS2 S5 2.148 -0.445 0.836 ETKDGv3 5 +FS2 S6 0.215 -0.084 -1.946 ETKDGv3 6 +FS2 O8 -0.213 1.364 0.574 ETKDGv3 7 +FS2 O9 -1.403 0.326 -0.120 ETKDGv3 8 +FS2 O1 -0.561 -1.596 0.432 ETKDGv3 9 loop_ _chem_comp_angle.comp_id @@ -85,83 +255,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FS2 HS6 S6 FE5 109.500 3.000 -FS2 HS6 S6 FE6 109.500 3.000 -FS2 HS6 S6 FE8 109.500 3.000 -FS2 FE5 S6 FE6 70.684 3.000 -FS2 FE5 S6 FE8 109.500 3.000 -FS2 FE6 S6 FE8 70.684 3.000 -FS2 S6 FE5 FE6 60.000 3.000 -FS2 S6 FE5 S5 60.000 3.000 -FS2 S6 FE5 O1 120.000 3.000 -FS2 FE6 FE5 S5 120.000 3.000 -FS2 FE6 FE5 O1 180.000 3.000 -FS2 S5 FE5 O1 60.000 3.000 -FS2 S6 FE6 S5 90.000 3.000 -FS2 S6 FE6 FE5 54.658 3.000 -FS2 S6 FE6 FE8 54.658 3.000 -FS2 S6 FE6 O8 90.000 3.000 -FS2 FE5 FE6 FE8 90.000 3.000 -FS2 FE5 FE6 O8 90.000 3.000 -FS2 FE8 FE6 O8 48.654 3.000 -FS2 S5 FE6 FE5 56.456 3.000 -FS2 S5 FE6 FE8 90.000 3.000 -FS2 S5 FE6 O8 90.000 3.000 -FS2 FE6 S5 FE5 67.087 3.000 -FS2 S6 FE8 O8 90.000 3.000 -FS2 S6 FE8 O9 90.000 3.000 -FS2 S6 FE8 O1 90.000 3.000 -FS2 S6 FE8 FE6 54.658 3.000 -FS2 O8 FE8 O9 90.000 3.000 -FS2 O8 FE8 O1 90.000 3.000 -FS2 O9 FE8 O1 90.000 3.000 -FS2 O8 FE8 FE6 48.654 3.000 -FS2 O9 FE8 FE6 90.000 3.000 -FS2 O1 FE8 FE6 90.000 3.000 -FS2 FE8 O8 FE6 82.692 3.000 -FS2 FE8 O9 FE7 120.000 3.000 -FS2 FE8 O1 FE7 120.000 3.000 -FS2 FE8 O1 FE5 120.000 3.000 -FS2 FE7 O1 FE5 120.000 3.000 -FS2 O1 FE7 O9 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FS2 var_1 FE6 S6 FE5 FE6 0.000 20.000 1 -FS2 var_2 FE6 S5 FE5 FE6 0.000 20.000 1 -FS2 var_3 FE8 O1 FE5 S6 0.000 20.000 1 -FS2 var_4 HS6 S6 FE6 S5 175.000 20.000 1 -FS2 var_5 S6 FE6 O8 FE8 -3.916 20.000 1 -FS2 var_6 S6 FE6 S5 FE5 10.226 20.000 1 -FS2 var_7 HS6 S6 FE8 O1 175.000 20.000 1 -FS2 var_8 S6 FE8 O8 FE6 3.607 20.000 1 -FS2 var_9 S6 FE8 O9 FE7 12.740 20.000 1 -FS2 var_10 S6 FE8 O1 FE7 163.024 20.000 1 -FS2 var_11 FE8 O1 FE7 O9 180.000 20.000 1 -FS2 var_12 FE8 O9 FE7 O1 180.000 20.000 1 +FS2 S5 FE5 S6 109.471 5.0 +FS2 S5 FE6 O8 90.0 5.0 +FS2 S5 FE6 S6 119.999 5.0 +FS2 O8 FE6 S6 90.0 5.0 +FS2 O9 FE7 O1 90.0 5.0 +FS2 O8 FE8 O1 90.0 5.0 +FS2 O8 FE8 S6 90.0 5.0 +FS2 O1 FE8 S6 120.001 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FS2 chir_01 S6 FE5 FE6 FE8 negativ . . . . . -FS2 chir_02 O1 FE5 FE7 FE8 negativ . . . . . -FS2 chir_03 FE5 . . FE6 cross6 S6 S5 O1 . . -FS2 chir_04 FE7 O1 O9 . cross0 . . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FS2 servalcat 0.4.62 'optimization tool' diff --git a/f/FS5.cif b/f/FS5.cif new file mode 100644 index 0000000000..3c297ca31d --- /dev/null +++ b/f/FS5.cif @@ -0,0 +1,176 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FS5 FS5 "IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS" NON-POLYMER 13 13 . + +data_comp_FS5 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FS5 FE6 FE6 FE FE 6.00 8.749 -1.259 -12.234 +FS5 FE7 FE7 FE FE 6.00 10.699 -2.505 -12.781 +FS5 FE8 FE8 FE FE 7.00 11.349 -1.076 -10.972 +FS5 FE5 FE5 FE FE 6.00 11.228 -0.212 -13.371 +FS5 FE4 FE4 FE FE 7.00 17.112 -0.887 -5.156 +FS5 FE9 FE9 FE FE 6.00 16.128 -1.281 -2.914 +FS5 FE2 FE2 FE FE 6.00 15.990 0.965 -3.950 +FS5 FE1 FE1 FE FE 6.00 18.170 0.102 -3.145 +FS5 S8 S8 S S -2 9.758 -2.673 -10.700 +FS5 S6 S6 S S -2 9.561 -1.366 -14.396 +FS5 S7 S7 S S -2 12.808 -1.655 -12.610 +FS5 S5 S5 S S -2 10.076 0.686 -11.629 +FS5 S4 S4 S S -2 14.876 -0.848 -4.769 +FS5 S2 S2 S S -2 16.449 0.641 -1.750 +FS5 S1 S1 S S -2 18.146 -2.132 -3.550 +FS5 S3 S3 S S -2 17.935 1.239 -5.107 +FS5 S13 S13 S S1 -1 17.512 -1.808 -7.203 +FS5 S12 S12 S S2 0 15.814 -2.670 -7.899 +FS5 S11 S11 S S2 0 15.399 -1.850 -9.728 +FS5 S10 S10 S S2 0 14.348 -0.125 -9.395 +FS5 S9 S9 S S1 -1 12.424 -0.635 -9.011 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FS5 S8 S +FS5 S6 S +FS5 S7 S +FS5 S5 S +FS5 S4 S +FS5 S2 S +FS5 S1 S +FS5 S3 S +FS5 S13 S(SS) +FS5 S12 S(SS)(S) +FS5 S11 S(SS)2 +FS5 S10 S(SS)(S) +FS5 S9 S(SS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FS5 S8 FE6 SING n 2.33 0.1 2.33 0.1 +FS5 S8 FE7 SING n 2.28 0.04 2.28 0.04 +FS5 S8 FE8 SING n 2.28 0.04 2.28 0.04 +FS5 FE6 S6 SING n 2.33 0.1 2.33 0.1 +FS5 FE6 S5 SING n 2.33 0.1 2.33 0.1 +FS5 FE7 S6 SING n 2.27 0.04 2.27 0.04 +FS5 FE7 S7 SING n 2.28 0.04 2.28 0.04 +FS5 S6 FE5 SING n 2.28 0.04 2.28 0.04 +FS5 FE8 S7 SING n 2.27 0.04 2.27 0.04 +FS5 FE8 S5 SING n 2.28 0.04 2.28 0.04 +FS5 FE8 S9 SING n 2.28 0.04 2.28 0.04 +FS5 S7 FE5 SING n 2.27 0.04 2.27 0.04 +FS5 FE5 S5 SING n 2.28 0.04 2.28 0.04 +FS5 FE4 S4 SING n 2.27 0.04 2.27 0.04 +FS5 FE4 S1 SING n 2.28 0.04 2.28 0.04 +FS5 FE4 S3 SING n 2.28 0.04 2.28 0.04 +FS5 FE4 S13 SING n 2.28 0.04 2.28 0.04 +FS5 S4 FE9 SING n 2.28 0.04 2.28 0.04 +FS5 S4 FE2 SING n 2.28 0.04 2.28 0.04 +FS5 FE9 S2 SING n 2.27 0.04 2.27 0.04 +FS5 FE9 S1 SING n 2.28 0.04 2.28 0.04 +FS5 FE2 S2 SING n 2.27 0.04 2.27 0.04 +FS5 FE2 S3 SING n 2.28 0.04 2.28 0.04 +FS5 S2 FE1 SING n 2.28 0.04 2.28 0.04 +FS5 S1 FE1 SING n 2.27 0.04 2.27 0.04 +FS5 S3 FE1 SING n 2.28 0.04 2.28 0.04 +FS5 S13 S12 SINGLE n 2.027 0.0200 2.027 0.0200 +FS5 S12 S11 SINGLE n 2.047 0.0200 2.047 0.0200 +FS5 S11 S10 SINGLE n 2.047 0.0200 2.047 0.0200 +FS5 S10 S9 SINGLE n 2.027 0.0200 2.027 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FS5 FE8 S9 S10 109.47 5.0 +FS5 FE4 S13 S12 109.47 5.0 +FS5 S13 S12 S11 107.820 3.00 +FS5 S12 S11 S10 107.252 2.00 +FS5 S11 S10 S9 107.820 3.00 +FS5 S2 FE1 S1 109.495 7.609 +FS5 S2 FE1 S3 109.495 7.609 +FS5 S1 FE1 S3 109.495 7.609 +FS5 S4 FE2 S2 109.495 7.609 +FS5 S4 FE2 S3 109.495 7.609 +FS5 S2 FE2 S3 109.495 7.609 +FS5 S13 FE4 S4 109.495 7.609 +FS5 S13 FE4 S1 109.495 7.609 +FS5 S13 FE4 S3 109.495 7.609 +FS5 S4 FE4 S1 109.495 7.609 +FS5 S4 FE4 S3 109.495 7.609 +FS5 S1 FE4 S3 109.495 7.609 +FS5 S6 FE5 S7 109.495 7.609 +FS5 S6 FE5 S5 109.495 7.609 +FS5 S7 FE5 S5 109.495 7.609 +FS5 S8 FE6 S6 119.999 5.0 +FS5 S8 FE6 S5 90.0 5.0 +FS5 S6 FE6 S5 90.0 5.0 +FS5 S8 FE7 S6 109.495 7.609 +FS5 S8 FE7 S7 109.495 7.609 +FS5 S6 FE7 S7 109.495 7.609 +FS5 S8 FE8 S7 109.495 7.609 +FS5 S8 FE8 S5 109.495 7.609 +FS5 S8 FE8 S9 109.495 7.609 +FS5 S7 FE8 S5 109.495 7.609 +FS5 S7 FE8 S9 109.495 7.609 +FS5 S5 FE8 S9 109.495 7.609 +FS5 S4 FE9 S2 109.495 7.609 +FS5 S4 FE9 S1 109.495 7.609 +FS5 S2 FE9 S1 109.495 7.609 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FS5 sp3_sp3_2 S9 S10 S11 S12 180.000 10.0 3 +FS5 sp3_sp3_1 S10 S11 S12 S13 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FS5 acedrg 290 "dictionary generator" +FS5 acedrg_database 12 "data source" +FS5 rdkit 2019.09.1 "Chemoinformatics tool" +FS5 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FS5 servalcat 0.4.62 'optimization tool' diff --git a/f/FSO.cif b/f/FSO.cif index 75f4baab50..a6b02a17ac 100644 --- a/f/FSO.cif +++ b/f/FSO.cif @@ -7,80 +7,250 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FSO FSO 'IRON/SULFUR/OXYGEN HYBRID CLUSTER ' NON-POLYMER 12 10 . +FSO FSO fso NON-POLYMER 1 1 '.' data_comp_FSO +_chem_comp.id FSO +_chem_comp.name "IRON/SULFUR/OXYGEN HYBRID CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 O3 S3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2000-05-04 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 367.573 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code FSO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1E1D +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -FSO S7 S SH1 0.000 0.000 0.000 0.000 -FSO HS7 H H 0.000 -0.201 0.388 1.272 -FSO FE8 FE FE 0.000 0.888 -2.317 -0.104 -FSO O9 O O2 0.000 2.007 -2.409 1.595 -FSO O8 O O2 0.000 1.083 -4.470 -0.315 -FSO FE6 FE FE 0.000 1.220 -4.424 -2.286 -FSO S5 S S2 0.000 3.368 -4.476 -2.771 -FSO S6 S ST 0.000 0.730 -2.250 -2.676 -FSO HS6 H H 0.000 -0.041 -1.689 -3.458 -FSO FE5 FE FE 0.000 2.928 -2.334 -2.532 -FSO O10 O O2 0.000 3.389 -1.839 -0.564 -FSO FE7 FE FE 0.000 3.964 -1.890 1.045 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FSO S7 n/a FE8 START -FSO HS7 S7 . . -FSO FE8 S7 S6 . -FSO O9 FE8 . . -FSO O8 FE8 FE6 . -FSO FE6 O8 S5 . -FSO S5 FE6 . . -FSO S6 FE8 FE5 . -FSO HS6 S6 . . -FSO FE5 S6 O10 . -FSO O10 FE5 FE7 . -FSO FE7 O10 . END -FSO FE5 FE8 . ADD -FSO FE5 S5 . ADD -FSO FE6 FE8 . ADD -FSO FE6 S6 . ADD -FSO FE7 O9 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +FSO FE5 FE5 FE FE 0 0 N N N N N N 53.874 30.062 12.877 FE5 FSO 1 +FSO FE6 FE6 FE FE 0 0 N N N N N N 53.397 27.397 12.998 FE6 FSO 2 +FSO FE7 FE7 FE FE 0 0 N N N N N N 53.547 30.967 16.502 FE7 FSO 3 +FSO FE8 FE8 FE FE 0 0 N N R N N N 51.508 29.051 14.731 FE8 FSO 4 +FSO S5 S5 S S 0 1 N N N N N N 55.341 28.432 13.043 S5 FSO 5 +FSO S6 S6 S S 1 1 N N S N N N 52.044 29.029 12.210 S6 FSO 6 +FSO S7 S7 S S -1 1 N N N N N N 49.620 30.607 14.306 S7 FSO 7 +FSO O8 O8 O O 0 1 N N N N N N 52.770 27.288 14.869 O8 FSO 8 +FSO O9 O9 O O 0 1 N N N N N N 52.021 29.534 16.642 O9 FSO 9 +FSO O10 O10 O O 0 1 N N N N N N 53.482 30.722 14.811 O10 FSO 10 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FSO FE5 FE8 single 2.470 0.020 2.470 0.020 -FSO FE5 S5 single 2.235 0.020 2.235 0.020 -FSO FE5 S6 single 2.135 0.020 2.135 0.020 -FSO O10 FE5 single 1.870 0.020 1.870 0.020 -FSO FE6 FE8 single 2.470 0.020 2.470 0.020 -FSO S5 FE6 single 2.235 0.020 2.235 0.020 -FSO FE6 S6 single 2.135 0.020 2.135 0.020 -FSO FE6 O8 single 1.870 0.020 1.870 0.020 -FSO FE7 O9 single 1.870 0.020 1.870 0.020 -FSO FE7 O10 single 1.870 0.020 1.870 0.020 -FSO S6 FE8 single 2.135 0.020 2.135 0.020 -FSO FE8 S7 single 2.260 0.020 2.260 0.020 -FSO O8 FE8 single 1.870 0.020 1.870 0.020 -FSO O9 FE8 single 1.870 0.020 1.870 0.020 -FSO HS6 S6 single 1.338 0.010 1.171 0.208 -FSO HS7 S7 single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +FSO FE5 S5 SING N N 1 2.33 0.06 2.33 0.06 +FSO FE5 S6 SING N N 2 2.33 0.06 2.33 0.06 +FSO FE5 O10 SING N N 3 1.9 0.1 1.9 0.1 +FSO FE6 S5 SING N N 4 2.33 0.06 2.33 0.06 +FSO FE6 S6 SING N N 5 2.33 0.06 2.33 0.06 +FSO FE6 O8 SING N N 6 1.9 0.1 1.9 0.1 +FSO FE7 O9 SING N N 7 1.99 0.13 1.99 0.13 +FSO FE7 O10 SING N N 8 1.99 0.13 1.99 0.13 +FSO FE8 S6 SING N N 9 2.3 0.09 2.3 0.09 +FSO FE8 S7 SING N N 10 2.3 0.09 2.3 0.09 +FSO FE8 O8 SING N N 11 1.99 0.13 1.99 0.13 +FSO FE8 O9 SING N N 12 1.99 0.13 1.99 0.13 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +FSO InChI InChI 1.06 InChI=1S/4Fe.3O.3S/q;;;;;;;;-1;+1 +FSO InChIKey InChI 1.06 JQPFOUXUGPAEOB-UHFFFAOYSA-N +FSO SMILES_CANONICAL CACTVS 3.385 "[S-][Fe@@]12O[Fe]O[Fe]3S[Fe](O1)[S@@+]23" +FSO SMILES CACTVS 3.385 "[S-][Fe]12O[Fe]O[Fe]3S[Fe](O1)[S+]23" +FSO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2(O[Fe]3[S@@+]2[Fe]1S3)[S-] +FSO SMILES "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2(O[Fe]3[S+]2[Fe]1S3)[S-] + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +FSO 'Create component' 2000-05-04 PDBE +FSO 'Initial release' 2000-06-21 RCSB +FSO 'Other modification' 2008-10-14 PDBE +FSO 'Other modification' 2020-11-09 PDBE +FSO 'Modify charge' 2020-11-09 PDBE +FSO 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +FSO FE5 Fe -1.079 -1.041 1 +FSO FE6 Fe -2.136 0.798 2 +FSO FE7 Fe 1.430 -1.718 3 +FSO FE8 Fe 0.762 0.793 4 +FSO S5 S -2.527 -0.650 5 +FSO S6 S -0.688 0.407 6 +FSO S7 S 2.062 1.541 7 +FSO O8 O 0.376 2.243 8 +FSO O9 O 1.820 -0.270 9 +FSO O10 O -0.020 -2.103 10 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +FSO FE5 S5 SINGLE NONE 1 +FSO S6 FE5 SINGLE BEGINWEDGE 2 +FSO FE5 O10 SINGLE NONE 3 +FSO FE6 S5 SINGLE NONE 4 +FSO FE6 S6 SINGLE NONE 5 +FSO FE6 O8 SINGLE NONE 6 +FSO FE7 O9 SINGLE NONE 7 +FSO FE7 O10 SINGLE NONE 8 +FSO FE8 S6 SINGLE NONE 9 +FSO FE8 S7 SINGLE NONE 10 +FSO FE8 O8 SINGLE NONE 11 +FSO FE8 O9 SINGLE NONE 12 + +_pdbe_chem_comp_substructure.comp_id FSO +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe]2S[Fe]3O[Fe]1[S@@+]23' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/4Fe.3O.2S/q;;;;;;;;+1' +_pdbe_chem_comp_substructure.substructure_inchikeys PLQQTJPNEQWTSR-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +FSO FE5 S1 1 +FSO FE6 S1 1 +FSO FE7 S1 1 +FSO FE8 S1 1 +FSO S5 S1 1 +FSO S6 S1 1 +FSO O8 S1 1 +FSO O9 S1 1 +FSO O10 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id FSO +_pdbe_chem_comp_rdkit_properties.exactmw 367.641 +_pdbe_chem_comp_rdkit_properties.amw 367.578 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 5 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 83.938 +_pdbe_chem_comp_rdkit_properties.tpsa 27.690 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.428 +_pdbe_chem_comp_rdkit_properties.CrippenMR 25.576 +_pdbe_chem_comp_rdkit_properties.chi0v 10.730 +_pdbe_chem_comp_rdkit_properties.chi1v 14.283 +_pdbe_chem_comp_rdkit_properties.chi2v 46.042 +_pdbe_chem_comp_rdkit_properties.chi3v 46.042 +_pdbe_chem_comp_rdkit_properties.chi4v 56.607 +_pdbe_chem_comp_rdkit_properties.chi0n 3.864 +_pdbe_chem_comp_rdkit_properties.chi1n 1.732 +_pdbe_chem_comp_rdkit_properties.chi2n 0.625 +_pdbe_chem_comp_rdkit_properties.chi3n 0.625 +_pdbe_chem_comp_rdkit_properties.chi4n 0.360 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.008 +_pdbe_chem_comp_rdkit_properties.kappa1 8.327 +_pdbe_chem_comp_rdkit_properties.kappa2 2.749 +_pdbe_chem_comp_rdkit_properties.kappa3 1.012 +_pdbe_chem_comp_rdkit_properties.Phi 2.289 + +_pdbe_chem_comp_external_mappings.comp_id FSO +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id FSO + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +FSO FE5 1.359 1.040 -0.940 ETKDGv3 1 +FSO FE6 0.594 -0.212 1.286 ETKDGv3 2 +FSO FE7 -1.602 1.130 -1.180 ETKDGv3 3 +FSO FE8 -0.047 -1.138 0.653 ETKDGv3 4 +FSO S5 0.767 0.596 -2.189 ETKDGv3 5 +FSO S6 2.003 -2.175 0.878 ETKDGv3 6 +FSO S7 0.740 0.675 1.845 ETKDGv3 7 +FSO O8 0.542 -0.326 -0.971 ETKDGv3 8 +FSO O9 -1.742 -0.281 0.468 ETKDGv3 9 +FSO O10 -2.614 0.691 0.150 ETKDGv3 10 loop_ _chem_comp_angle.comp_id @@ -89,78 +259,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FSO HS7 S7 FE8 109.500 3.000 -FSO S7 FE8 O9 90.000 3.000 -FSO S7 FE8 O8 90.000 3.000 -FSO S7 FE8 S6 90.000 3.000 -FSO S7 FE8 FE5 90.000 3.000 -FSO S7 FE8 FE6 90.000 3.000 -FSO O9 FE8 O8 90.000 3.000 -FSO O9 FE8 S6 90.000 3.000 -FSO O8 FE8 S6 90.000 3.000 -FSO FE5 FE8 FE6 90.000 3.000 -FSO O9 FE8 FE5 90.000 3.000 -FSO O8 FE8 FE5 90.000 3.000 -FSO S6 FE8 FE5 54.658 3.000 -FSO O9 FE8 FE6 90.000 3.000 -FSO O8 FE8 FE6 48.654 3.000 -FSO S6 FE8 FE6 54.658 3.000 -FSO FE8 O9 FE7 120.000 3.000 -FSO FE8 O8 FE6 82.692 3.000 -FSO O8 FE6 S5 90.000 3.000 -FSO O8 FE6 FE8 48.654 3.000 -FSO O8 FE6 S6 90.000 3.000 -FSO FE8 FE6 S6 54.658 3.000 -FSO S5 FE6 FE8 90.000 3.000 -FSO S5 FE6 S6 90.000 3.000 -FSO FE6 S5 FE5 75.997 3.000 -FSO FE8 S6 HS6 109.500 3.000 -FSO FE8 S6 FE5 70.684 3.000 -FSO FE8 S6 FE6 70.684 3.000 -FSO HS6 S6 FE5 109.500 3.000 -FSO HS6 S6 FE6 109.500 3.000 -FSO FE5 S6 FE6 109.500 3.000 -FSO S6 FE5 O10 90.000 3.000 -FSO S6 FE5 FE8 54.658 3.000 -FSO S6 FE5 S5 90.000 3.000 -FSO FE8 FE5 S5 90.000 3.000 -FSO O10 FE5 FE8 90.000 3.000 -FSO O10 FE5 S5 90.000 3.000 -FSO FE5 O10 FE7 120.000 3.000 -FSO O10 FE7 O9 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FSO var_1 HS7 S7 FE8 S6 175.000 20.000 1 -FSO var_2 S7 FE8 O9 FE7 -93.425 20.000 1 -FSO var_3 S7 FE8 O8 FE6 83.399 20.000 1 -FSO var_4 FE8 O8 FE6 S5 96.608 20.000 1 -FSO var_5 O8 FE6 FE8 S7 -156.930 20.000 1 -FSO var_6 O8 FE6 S6 FE8 7.402 20.000 1 -FSO var_7 O8 FE6 S5 FE5 -88.154 20.000 1 -FSO var_8 S7 FE8 S6 FE5 113.076 20.000 1 -FSO var_9 FE8 S6 FE5 O10 -16.199 20.000 1 -FSO var_10 S6 FE5 FE8 S7 -72.698 20.000 1 -FSO var_11 S6 FE5 S5 FE6 -16.962 20.000 1 -FSO var_12 S6 FE5 O10 FE7 119.361 20.000 1 -FSO var_13 FE5 O10 FE7 O9 0.000 20.000 1 -FSO var_14 FE8 O9 FE7 O10 0.000 20.000 1 +FSO S5 FE5 S6 109.471 5.0 +FSO S5 FE5 O10 109.471 5.0 +FSO S6 FE5 O10 109.471 5.0 +FSO S5 FE6 S6 109.471 5.0 +FSO S5 FE6 O8 109.471 5.0 +FSO S6 FE6 O8 109.471 5.0 +FSO O9 FE7 O10 90.0 5.0 +FSO S6 FE8 S7 90.0 5.0 +FSO S6 FE8 O9 120.001 5.0 +FSO S6 FE8 O8 90.0 5.0 +FSO S7 FE8 O9 90.0 5.0 +FSO S7 FE8 O8 180.0 5.0 +FSO O9 FE8 O8 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -FSO chir_01 S6 FE5 FE6 FE8 negativ -FSO chir_02 FE7 O10 . O9 cross1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FSO servalcat 0.4.62 'optimization tool' diff --git a/f/FSX.cif b/f/FSX.cif index 1997a6b862..2e30d17857 100644 --- a/f/FSX.cif +++ b/f/FSX.cif @@ -7,80 +7,240 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FSX FSX '"BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS' NON-POLYMER 12 10 . +FSX FSX fsx NON-POLYMER 1 1 '.' data_comp_FSX +_chem_comp.id FSX +_chem_comp.name "BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 O3 S3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "FE4-S3-O3 CLUSTER" +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2000-06-21 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 367.573 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code FSX +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1E3D +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -FSX O1 O OH1 0.000 40.899 45.505 9.649 -FSX HO1 H H 0.000 40.240 45.617 10.374 -FSX FE2 FE FE 0.000 40.310 45.104 7.647 -FSX O12 O O2 0.000 38.454 45.026 7.606 -FSX FE1 FE FE 0.000 37.597 44.042 8.894 -FSX S3 S ST 0.000 38.014 41.788 8.844 -FSX HS3 H H 0.000 37.274 40.826 8.624 -FSX FE4 FE FE 0.000 40.275 42.102 8.457 -FSX O24 O O2 0.000 40.604 43.365 7.157 -FSX S4 S S2 0.000 41.108 42.616 10.439 -FSX FE3 FE FE 0.000 38.895 42.599 10.778 -FSX S2 S S2 0.000 38.148 44.671 10.943 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FSX O1 n/a FE2 START -FSX HO1 O1 . . -FSX FE2 O1 O12 . -FSX O12 FE2 FE1 . -FSX FE1 O12 S3 . -FSX S3 FE1 FE4 . -FSX HS3 S3 . . -FSX FE4 S3 S4 . -FSX O24 FE4 . . -FSX S4 FE4 FE3 . -FSX FE3 S4 S2 . -FSX S2 FE3 . END -FSX FE1 FE3 . ADD -FSX FE1 S2 . ADD -FSX FE2 O24 . ADD -FSX FE3 FE4 . ADD -FSX FE3 S3 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +FSX FE1 FE1 FE FE 0 0 N N N N N N 37.597 44.042 8.894 FE1 FSX 1 +FSX FE2 FE2 FE FE 0 0 N N N N N N 40.310 45.104 7.647 FE2 FSX 2 +FSX FE3 FE3 FE FE 0 0 N N N N N N 38.895 42.599 10.778 FE3 FSX 3 +FSX FE4 FE4 FE FE 0 0 N N N N N N 40.275 42.102 8.457 FE4 FSX 4 +FSX O1 O1 O O 0 1 N N N N N N 40.899 45.505 9.649 O1 FSX 5 +FSX S2 S2 S S 0 1 N N N N N N 38.148 44.671 10.943 S2 FSX 6 +FSX S3 S3 S S 0 1 N N N N N N 38.014 41.788 8.844 S3 FSX 7 +FSX S4 S4 S S 0 1 N N N N N N 41.108 42.616 10.439 S4 FSX 8 +FSX O24 O24 O O 0 1 N N N N N N 40.604 43.365 7.157 O24 FSX 9 +FSX O12 O12 O O 0 1 N N N N N N 38.454 45.026 7.606 O12 FSX 10 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FSX FE1 FE3 single 2.470 0.020 2.470 0.020 -FSX FE1 S2 single 2.235 0.020 2.235 0.020 -FSX S3 FE1 single 2.135 0.020 2.135 0.020 -FSX FE1 O12 single 1.870 0.020 1.870 0.020 -FSX FE2 O1 single 1.970 0.020 1.970 0.020 -FSX FE2 O24 single 1.870 0.020 1.870 0.020 -FSX O12 FE2 single 1.870 0.020 1.870 0.020 -FSX FE3 FE4 single 2.470 0.020 2.470 0.020 -FSX S2 FE3 single 2.235 0.020 2.235 0.020 -FSX FE3 S3 single 2.135 0.020 2.135 0.020 -FSX FE3 S4 single 2.235 0.020 2.235 0.020 -FSX FE4 S3 single 2.135 0.020 2.135 0.020 -FSX S4 FE4 single 2.235 0.020 2.235 0.020 -FSX O24 FE4 single 1.870 0.020 1.870 0.020 -FSX HO1 O1 single 0.970 0.012 0.839 0.014 -FSX HS3 S3 single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +FSX FE1 S2 SING N N 2 2.33 0.06 2.33 0.06 +FSX FE1 S3 SING N N 3 2.33 0.06 2.33 0.06 +FSX FE1 O12 SING N N 4 1.9 0.1 1.9 0.1 +FSX FE2 O1 SING N N 5 2.02 0.1 2.02 0.1 +FSX FE2 O24 SING N N 6 2.02 0.1 2.02 0.1 +FSX FE2 O12 SING N N 7 2.02 0.1 2.02 0.1 +FSX FE3 S2 SING N N 9 2.28 0.04 2.28 0.04 +FSX FE3 S3 SING N N 10 2.27 0.04 2.27 0.04 +FSX FE3 S4 SING N N 11 2.27 0.04 2.27 0.04 +FSX FE4 S3 SING N N 12 2.33 0.06 2.33 0.06 +FSX FE4 S4 SING N N 13 2.33 0.06 2.33 0.06 +FSX FE4 O24 SING N N 14 1.9 0.1 1.9 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +FSX InChI InChI 1.06 InChI=1S/4Fe.H2O.2O.3S/h;;;;1H2;;;;;/q;;;+1;;;;;;/p-1 +FSX InChIKey InChI 1.06 BIOGFUMNBIDAOG-UHFFFAOYSA-M +FSX SMILES_CANONICAL CACTVS 3.385 O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2 +FSX SMILES CACTVS 3.385 O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2 +FSX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][Fe]1O[Fe]23S[Fe]245[S]3[Fe]4(O1)S5" +FSX SMILES "OpenEye OEToolkits" 2.0.7 "[O][Fe]1O[Fe]23S[Fe]245[S]3[Fe]4(O1)S5" + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id FSX +_pdbx_chem_comp_synonyms.name "FE4-S3-O3 CLUSTER" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +FSX 'Modify synonyms' 2021-03-01 PDBE +FSX 'Modify descriptor' 2023-09-23 RCSB + +_pdbe_chem_comp_synonyms.comp_id FSX +_pdbe_chem_comp_synonyms.name 'FE4-S3-O3 CLUSTER' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +FSX FE1 Fe 0.022 -0.443 1 +FSX FE2 Fe 0.750 2.186 2 +FSX FE3 Fe 0.025 -1.567 3 +FSX FE4 Fe 0.418 0.345 4 +FSX O1 O -1.927 -0.921 5 +FSX S2 S -0.999 -1.292 6 +FSX S3 S -1.282 0.019 7 +FSX S4 S 1.687 -0.808 8 +FSX O24 O -0.228 1.688 9 +FSX O12 O 1.535 0.793 10 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +FSX FE1 FE3 SINGLE NONE 1 +FSX FE1 S2 SINGLE BEGINWEDGE 2 +FSX FE1 S3 SINGLE NONE 3 +FSX FE1 O12 SINGLE NONE 4 +FSX FE2 O1 SINGLE NONE 5 +FSX FE2 O24 SINGLE NONE 6 +FSX FE2 O12 SINGLE NONE 7 +FSX FE3 FE4 SINGLE NONE 8 +FSX FE3 S2 SINGLE NONE 9 +FSX FE3 S3 SINGLE NONE 10 +FSX FE3 S4 SINGLE NONE 11 +FSX FE4 S3 SINGLE NONE 12 +FSX FE4 S4 SINGLE BEGINDASH 13 +FSX FE4 O24 SINGLE NONE 14 + +_pdbe_chem_comp_substructure.comp_id FSX +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe@]23S[Fe]245S[Fe@]14[S]35' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.2O.3S +_pdbe_chem_comp_substructure.substructure_inchikeys GWWDPZXMCMEZQG-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +FSX FE1 S1 1 +FSX FE2 S1 1 +FSX FE3 S1 1 +FSX FE4 S1 1 +FSX S2 S1 1 +FSX S3 S1 1 +FSX S4 S1 1 +FSX O24 S1 1 +FSX O12 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id FSX +_pdbe_chem_comp_rdkit_properties.exactmw 367.641 +_pdbe_chem_comp_rdkit_properties.amw 367.578 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 69.801 +_pdbe_chem_comp_rdkit_properties.tpsa 38.360 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.679 +_pdbe_chem_comp_rdkit_properties.CrippenMR 25.630 +_pdbe_chem_comp_rdkit_properties.chi0v 10.730 +_pdbe_chem_comp_rdkit_properties.chi1v 19.723 +_pdbe_chem_comp_rdkit_properties.chi2v 141.949 +_pdbe_chem_comp_rdkit_properties.chi3v 141.949 +_pdbe_chem_comp_rdkit_properties.chi4v 298.546 +_pdbe_chem_comp_rdkit_properties.chi0n 3.864 +_pdbe_chem_comp_rdkit_properties.chi1n 1.982 +_pdbe_chem_comp_rdkit_properties.chi2n 1.332 +_pdbe_chem_comp_rdkit_properties.chi3n 1.332 +_pdbe_chem_comp_rdkit_properties.chi4n 0.847 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.008 +_pdbe_chem_comp_rdkit_properties.kappa1 6.484 +_pdbe_chem_comp_rdkit_properties.kappa2 1.187 +_pdbe_chem_comp_rdkit_properties.kappa3 0.278 +_pdbe_chem_comp_rdkit_properties.Phi 0.770 + +_pdbe_chem_comp_external_mappings.comp_id FSX +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id FSX loop_ _chem_comp_angle.comp_id @@ -89,80 +249,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FSX HO1 O1 FE2 120.000 3.000 -FSX O1 FE2 O12 90.000 3.000 -FSX O1 FE2 O24 120.000 3.000 -FSX O12 FE2 O24 90.000 3.000 -FSX FE2 O12 FE1 120.000 3.000 -FSX O12 FE1 S3 90.000 3.000 -FSX O12 FE1 FE3 90.000 3.000 -FSX O12 FE1 S2 90.000 3.000 -FSX FE3 FE1 S2 56.456 3.000 -FSX S3 FE1 FE3 54.658 3.000 -FSX S3 FE1 S2 90.000 3.000 -FSX FE1 S3 HS3 109.500 3.000 -FSX FE1 S3 FE4 109.500 3.000 -FSX FE1 S3 FE3 70.684 3.000 -FSX HS3 S3 FE4 109.500 3.000 -FSX HS3 S3 FE3 109.500 3.000 -FSX FE4 S3 FE3 70.684 3.000 -FSX S3 FE4 O24 90.000 3.000 -FSX S3 FE4 S4 90.000 3.000 -FSX S3 FE4 FE3 54.658 3.000 -FSX O24 FE4 S4 90.000 3.000 -FSX O24 FE4 FE3 90.000 3.000 -FSX S4 FE4 FE3 56.456 3.000 -FSX FE4 O24 FE2 120.000 3.000 -FSX FE4 S4 FE3 67.087 3.000 -FSX S4 FE3 S2 90.000 3.000 -FSX S4 FE3 FE1 90.000 3.000 -FSX S4 FE3 FE4 56.456 3.000 -FSX S4 FE3 S3 90.000 3.000 -FSX FE1 FE3 FE4 90.000 3.000 -FSX FE1 FE3 S3 54.658 3.000 -FSX FE4 FE3 S3 54.658 3.000 -FSX S2 FE3 FE1 56.456 3.000 -FSX S2 FE3 FE4 90.000 3.000 -FSX S2 FE3 S3 90.000 3.000 -FSX FE3 S2 FE1 67.087 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FSX var_1 HO1 O1 FE2 O12 0.000 20.000 1 -FSX var_2 FE4 O24 FE2 O12 0.000 20.000 1 -FSX var_3 FE1 O12 FE2 O24 0.000 20.000 1 -FSX var_4 FE2 O12 FE1 S3 -64.527 20.000 1 -FSX var_5 O12 FE1 FE3 S4 -5.228 20.000 1 -FSX var_6 O12 FE1 S2 FE3 -115.765 20.000 1 -FSX var_7 O12 FE1 S3 FE4 42.376 20.000 1 -FSX var_8 FE1 S3 FE4 S4 78.576 20.000 1 -FSX var_9 S3 FE4 O24 FE2 73.230 20.000 1 -FSX var_10 S3 FE4 S4 FE3 -7.629 20.000 1 -FSX var_11 FE4 S4 FE3 S2 -105.122 20.000 1 -FSX var_12 S4 FE3 FE4 S3 170.686 20.000 1 -FSX var_13 S4 FE3 S3 FE1 -105.874 20.000 1 -FSX var_14 S4 FE3 S2 FE1 102.250 20.000 1 +FSX O12 FE1 S3 109.471 5.0 +FSX O12 FE1 S2 109.471 5.0 +FSX S3 FE1 S2 109.471 5.0 +FSX O12 FE2 O1 90.0 5.0 +FSX O12 FE2 O24 90.0 5.0 +FSX O1 FE2 O24 119.999 5.0 +FSX S3 FE3 S2 109.495 7.609 +FSX S3 FE3 S4 109.495 7.609 +FSX S2 FE3 S4 109.495 7.609 +FSX S3 FE4 O24 109.471 5.0 +FSX S3 FE4 S4 109.471 5.0 +FSX O24 FE4 S4 109.471 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FSX chir_01 S3 FE1 FE3 FE4 positiv . . . . . -FSX chir_02 FE2 O12 . O1 cross3 O24 . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FSX servalcat 0.4.62 'optimization tool' diff --git a/f/FTQ.cif b/f/FTQ.cif new file mode 100644 index 0000000000..f3690d009c --- /dev/null +++ b/f/FTQ.cif @@ -0,0 +1,375 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FTQ FTQ bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold NON-POLYMER 48 20 . + +data_comp_FTQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FTQ AU AU AU AU 2.00 -2.402 -2.585 1.630 +FTQ C10 C10 C CR5 -1 -2.369 -4.588 1.451 +FTQ C13 C13 C CR15 0 -2.911 -6.715 1.504 +FTQ C11 C11 C CH3 0 -4.725 -5.104 0.826 +FTQ C14 C14 C CR15 0 -1.623 -6.613 1.864 +FTQ C16 C16 C CH2 0 2.389 -4.265 1.230 +FTQ C19 C19 C CH2 0 1.888 0.770 1.041 +FTQ C20 C20 C CH3 0 3.373 0.535 1.269 +FTQ C18 C18 C CH2 0 0.970 -0.448 1.241 +FTQ C3 C3 C CH2 0 0.098 -0.454 2.488 +FTQ N2 N2 N NR5 0 -1.240 0.109 2.238 +FTQ C5 C5 C CR15 0 -1.585 1.412 2.362 +FTQ C1 C1 C CR5 -1 -2.335 -0.587 1.841 +FTQ N1 N1 N NR5 1 -3.350 0.308 1.726 +FTQ C4 C4 C CR15 0 -2.885 1.528 2.047 +FTQ C2 C2 C CH3 0 -4.709 -0.051 1.318 +FTQ N6 N6 N NR5 0 -1.280 -5.304 1.834 +FTQ C12 C12 C CH2 0 0.049 -4.763 2.162 +FTQ C15 C15 C CH2 0 0.939 -4.650 0.935 +FTQ C17 C17 C CH3 0 3.278 -4.103 0.008 +FTQ N5 N5 N NR5 1 -3.375 -5.479 1.250 +FTQ H1 H1 H H 0 -3.413 -7.512 1.438 +FTQ H2 H2 H H 0 -5.125 -5.838 0.336 +FTQ H3 H3 H H 0 -4.684 -4.322 0.255 +FTQ H4 H4 H H 0 -5.266 -4.905 1.605 +FTQ H5 H5 H H 0 -1.053 -7.329 2.097 +FTQ H6 H6 H H 0 2.398 -3.421 1.731 +FTQ H7 H7 H H 0 2.786 -4.951 1.809 +FTQ H8 H8 H H 0 1.599 1.495 1.636 +FTQ H9 H9 H H 0 1.771 1.096 0.123 +FTQ H10 H10 H H 0 3.860 1.369 1.130 +FTQ H11 H11 H H 0 3.697 -0.137 0.640 +FTQ H12 H12 H H 0 3.519 0.222 2.182 +FTQ H13 H13 H H 0 1.520 -1.263 1.252 +FTQ H14 H14 H H 0 0.382 -0.516 0.458 +FTQ H15 H15 H H 0 0.536 0.057 3.205 +FTQ H16 H16 H H 0 0.001 -1.379 2.807 +FTQ H17 H17 H H 0 -1.011 2.114 2.625 +FTQ H18 H18 H H 0 -3.392 2.324 2.047 +FTQ H19 H19 H H 0 -4.681 -0.806 0.711 +FTQ H20 H20 H H 0 -5.122 0.703 0.872 +FTQ H21 H21 H H 0 -5.230 -0.287 2.100 +FTQ H22 H22 H H 0 -0.055 -3.874 2.568 +FTQ H23 H23 H H 0 0.479 -5.349 2.824 +FTQ H24 H24 H H 0 0.930 -5.512 0.464 +FTQ H25 H25 H H 0 0.550 -3.980 0.330 +FTQ H26 H26 H H 0 4.180 -3.860 0.292 +FTQ H27 H27 H H 0 2.920 -3.400 -0.567 +FTQ H28 H28 H H 0 3.311 -4.943 -0.488 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FTQ C10 C[5](N[5]C[5]C)2{2|H<1>} +FTQ C13 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +FTQ C11 C(N[5]C[5]2)(H)3 +FTQ C14 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +FTQ C16 C(CCHH)(CH3)(H)2 +FTQ C19 C(CCHH)(CH3)(H)2 +FTQ C20 C(CCHH)(H)3 +FTQ C18 C(CN[5]HH)(CCHH)(H)2 +FTQ C3 C(N[5]C[5]2)(CCHH)(H)2 +FTQ N2 N[5](C[5]C[5]H)(C[5]N[5])(CCHH){1|C<4>,1|H<1>} +FTQ C5 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +FTQ C1 C[5](N[5]C[5]C)2{2|H<1>} +FTQ N1 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +FTQ C4 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +FTQ C2 C(N[5]C[5]2)(H)3 +FTQ N6 N[5](C[5]C[5]H)(C[5]N[5])(CCHH){1|C<4>,1|H<1>} +FTQ C12 C(N[5]C[5]2)(CCHH)(H)2 +FTQ C15 C(CN[5]HH)(CCHH)(H)2 +FTQ C17 C(CCHH)(H)3 +FTQ N5 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +FTQ H1 H(C[5]C[5]N[5]) +FTQ H2 H(CN[5]HH) +FTQ H3 H(CN[5]HH) +FTQ H4 H(CN[5]HH) +FTQ H5 H(C[5]C[5]N[5]) +FTQ H6 H(CCCH) +FTQ H7 H(CCCH) +FTQ H8 H(CCCH) +FTQ H9 H(CCCH) +FTQ H10 H(CCHH) +FTQ H11 H(CCHH) +FTQ H12 H(CCHH) +FTQ H13 H(CCCH) +FTQ H14 H(CCCH) +FTQ H15 H(CN[5]CH) +FTQ H16 H(CN[5]CH) +FTQ H17 H(C[5]C[5]N[5]) +FTQ H18 H(C[5]C[5]N[5]) +FTQ H19 H(CN[5]HH) +FTQ H20 H(CN[5]HH) +FTQ H21 H(CN[5]HH) +FTQ H22 H(CN[5]CH) +FTQ H23 H(CN[5]CH) +FTQ H24 H(CCCH) +FTQ H25 H(CCCH) +FTQ H26 H(CCHH) +FTQ H27 H(CCHH) +FTQ H28 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FTQ C10 AU SING n 2.01 0.03 2.01 0.03 +FTQ AU C1 SING n 2.01 0.03 2.01 0.03 +FTQ C16 C17 SINGLE n 1.513 0.0200 1.513 0.0200 +FTQ C11 N5 SINGLE n 1.463 0.0100 1.463 0.0100 +FTQ C19 C18 SINGLE n 1.514 0.0200 1.514 0.0200 +FTQ C19 C20 SINGLE n 1.513 0.0200 1.513 0.0200 +FTQ C16 C15 SINGLE n 1.514 0.0200 1.514 0.0200 +FTQ C12 C15 SINGLE n 1.517 0.0114 1.517 0.0114 +FTQ C10 N5 DOUBLE y 1.362 0.0200 1.362 0.0200 +FTQ C13 N5 SINGLE y 1.343 0.0143 1.343 0.0143 +FTQ C18 C3 SINGLE n 1.517 0.0114 1.517 0.0114 +FTQ C10 N6 SINGLE y 1.362 0.0200 1.362 0.0200 +FTQ N1 C2 SINGLE n 1.463 0.0100 1.463 0.0100 +FTQ C13 C14 DOUBLE y 1.339 0.0146 1.339 0.0146 +FTQ N1 C4 SINGLE y 1.343 0.0143 1.343 0.0143 +FTQ C5 C4 DOUBLE y 1.339 0.0146 1.339 0.0146 +FTQ C1 N1 DOUBLE y 1.362 0.0200 1.362 0.0200 +FTQ C14 N6 SINGLE y 1.352 0.0200 1.352 0.0200 +FTQ N6 C12 SINGLE n 1.472 0.0137 1.472 0.0137 +FTQ N2 C5 SINGLE y 1.352 0.0200 1.352 0.0200 +FTQ N2 C1 SINGLE y 1.362 0.0200 1.362 0.0200 +FTQ C3 N2 SINGLE n 1.472 0.0137 1.472 0.0137 +FTQ C13 H1 SINGLE n 1.085 0.0150 0.944 0.0137 +FTQ C11 H2 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C11 H3 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C11 H4 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C14 H5 SINGLE n 1.085 0.0150 0.944 0.0137 +FTQ C16 H6 SINGLE n 1.092 0.0100 0.981 0.0155 +FTQ C16 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +FTQ C19 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +FTQ C19 H9 SINGLE n 1.092 0.0100 0.981 0.0155 +FTQ C20 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C20 H11 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C20 H12 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C18 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +FTQ C18 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +FTQ C3 H15 SINGLE n 1.092 0.0100 0.983 0.0100 +FTQ C3 H16 SINGLE n 1.092 0.0100 0.983 0.0100 +FTQ C5 H17 SINGLE n 1.085 0.0150 0.944 0.0137 +FTQ C4 H18 SINGLE n 1.085 0.0150 0.944 0.0137 +FTQ C2 H19 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C2 H20 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C2 H21 SINGLE n 1.092 0.0100 0.969 0.0154 +FTQ C12 H22 SINGLE n 1.092 0.0100 0.983 0.0100 +FTQ C12 H23 SINGLE n 1.092 0.0100 0.983 0.0100 +FTQ C15 H24 SINGLE n 1.092 0.0100 0.982 0.0161 +FTQ C15 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +FTQ C17 H26 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C17 H27 SINGLE n 1.092 0.0100 0.976 0.0140 +FTQ C17 H28 SINGLE n 1.092 0.0100 0.976 0.0140 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FTQ N5 C10 N6 108.342 3.00 +FTQ N5 C13 C14 107.486 1.50 +FTQ N5 C13 H1 125.966 2.56 +FTQ C14 C13 H1 126.547 1.50 +FTQ N5 C11 H2 109.806 3.00 +FTQ N5 C11 H3 109.806 3.00 +FTQ N5 C11 H4 109.806 3.00 +FTQ H2 C11 H3 109.447 1.93 +FTQ H2 C11 H4 109.447 1.93 +FTQ H3 C11 H4 109.447 1.93 +FTQ C13 C14 N6 107.486 1.50 +FTQ C13 C14 H5 126.362 1.50 +FTQ N6 C14 H5 126.152 1.50 +FTQ C17 C16 C15 113.141 3.00 +FTQ C17 C16 H6 108.861 1.94 +FTQ C17 C16 H7 108.861 1.94 +FTQ C15 C16 H6 108.912 1.50 +FTQ C15 C16 H7 108.912 1.50 +FTQ H6 C16 H7 107.740 2.11 +FTQ C18 C19 C20 113.141 3.00 +FTQ C18 C19 H8 108.912 1.50 +FTQ C18 C19 H9 108.912 1.50 +FTQ C20 C19 H8 108.861 1.94 +FTQ C20 C19 H9 108.861 1.94 +FTQ H8 C19 H9 107.740 2.11 +FTQ C19 C20 H10 109.544 1.50 +FTQ C19 C20 H11 109.544 1.50 +FTQ C19 C20 H12 109.544 1.50 +FTQ H10 C20 H11 109.381 1.50 +FTQ H10 C20 H12 109.381 1.50 +FTQ H11 C20 H12 109.381 1.50 +FTQ C19 C18 C3 112.915 3.00 +FTQ C19 C18 H13 109.056 1.50 +FTQ C19 C18 H14 109.056 1.50 +FTQ C3 C18 H13 108.982 1.50 +FTQ C3 C18 H14 108.982 1.50 +FTQ H13 C18 H14 107.807 1.50 +FTQ C18 C3 N2 112.141 1.50 +FTQ C18 C3 H15 109.141 1.50 +FTQ C18 C3 H16 109.141 1.50 +FTQ N2 C3 H15 109.153 1.50 +FTQ N2 C3 H16 109.153 1.50 +FTQ H15 C3 H16 107.891 3.00 +FTQ C5 N2 C1 108.342 3.00 +FTQ C5 N2 C3 125.587 1.61 +FTQ C1 N2 C3 126.071 3.00 +FTQ C4 C5 N2 107.486 1.50 +FTQ C4 C5 H17 126.362 1.50 +FTQ N2 C5 H17 126.152 1.50 +FTQ N1 C1 N2 108.342 3.00 +FTQ C2 N1 C4 127.723 1.61 +FTQ C2 N1 C1 123.934 3.00 +FTQ C4 N1 C1 108.342 3.00 +FTQ N1 C4 C5 107.486 1.50 +FTQ N1 C4 H18 125.966 2.56 +FTQ C5 C4 H18 126.547 1.50 +FTQ N1 C2 H19 109.806 3.00 +FTQ N1 C2 H20 109.806 3.00 +FTQ N1 C2 H21 109.806 3.00 +FTQ H19 C2 H20 109.447 1.93 +FTQ H19 C2 H21 109.447 1.93 +FTQ H20 C2 H21 109.447 1.93 +FTQ C10 N6 C14 108.342 3.00 +FTQ C10 N6 C12 126.071 3.00 +FTQ C14 N6 C12 125.587 1.61 +FTQ C15 C12 N6 112.141 1.50 +FTQ C15 C12 H22 109.141 1.50 +FTQ C15 C12 H23 109.141 1.50 +FTQ N6 C12 H22 109.153 1.50 +FTQ N6 C12 H23 109.153 1.50 +FTQ H22 C12 H23 107.891 3.00 +FTQ C16 C15 C12 112.915 3.00 +FTQ C16 C15 H24 109.056 1.50 +FTQ C16 C15 H25 109.056 1.50 +FTQ C12 C15 H24 108.982 1.50 +FTQ C12 C15 H25 108.982 1.50 +FTQ H24 C15 H25 107.807 1.50 +FTQ C16 C17 H26 109.544 1.50 +FTQ C16 C17 H27 109.544 1.50 +FTQ C16 C17 H28 109.544 1.50 +FTQ H26 C17 H27 109.381 1.50 +FTQ H26 C17 H28 109.381 1.50 +FTQ H27 C17 H28 109.381 1.50 +FTQ C11 N5 C10 123.934 3.00 +FTQ C11 N5 C13 127.723 1.61 +FTQ C10 N5 C13 108.342 3.00 +FTQ C10 AU C1 177.602 2.149 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FTQ const_29 N5 C10 N6 C14 0.000 0.0 1 +FTQ const_sp2_sp2_1 N6 C10 N5 C13 0.000 0.0 1 +FTQ const_19 N1 C4 C5 N2 0.000 0.0 1 +FTQ const_22 H18 C4 C5 H17 0.000 0.0 1 +FTQ const_27 N2 C1 N1 C4 0.000 0.0 1 +FTQ const_23 C5 C4 N1 C1 0.000 0.0 1 +FTQ const_26 H18 C4 N1 C2 0.000 0.0 1 +FTQ sp2_sp3_7 C4 N1 C2 H19 150.000 20.0 6 +FTQ sp2_sp3_14 C10 N6 C12 C15 -90.000 20.0 6 +FTQ sp3_sp3_37 N6 C12 C15 C16 180.000 10.0 3 +FTQ const_sp2_sp2_3 C14 C13 N5 C10 0.000 0.0 1 +FTQ const_sp2_sp2_6 H1 C13 N5 C11 0.000 0.0 1 +FTQ const_sp2_sp2_7 N5 C13 C14 N6 0.000 0.0 1 +FTQ const_10 H1 C13 C14 H5 0.000 0.0 1 +FTQ sp2_sp3_1 C10 N5 C11 H2 150.000 20.0 6 +FTQ const_11 C13 C14 N6 C10 0.000 0.0 1 +FTQ const_14 H5 C14 N6 C12 0.000 0.0 1 +FTQ sp3_sp3_28 C12 C15 C16 C17 180.000 10.0 3 +FTQ sp3_sp3_1 C15 C16 C17 H26 180.000 10.0 3 +FTQ sp3_sp3_19 C18 C19 C20 H10 180.000 10.0 3 +FTQ sp3_sp3_10 C3 C18 C19 C20 180.000 10.0 3 +FTQ sp3_sp3_46 C19 C18 C3 N2 180.000 10.0 3 +FTQ sp2_sp3_20 C5 N2 C3 C18 -90.000 20.0 6 +FTQ const_15 C4 C5 N2 C1 0.000 0.0 1 +FTQ const_18 H17 C5 N2 C3 0.000 0.0 1 +FTQ const_31 N1 C1 N2 C5 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +FTQ plan-1 C10 0.020 +FTQ plan-1 C11 0.020 +FTQ plan-1 C12 0.020 +FTQ plan-1 C13 0.020 +FTQ plan-1 C14 0.020 +FTQ plan-1 H1 0.020 +FTQ plan-1 H5 0.020 +FTQ plan-1 N5 0.020 +FTQ plan-1 N6 0.020 +FTQ plan-2 C1 0.020 +FTQ plan-2 C2 0.020 +FTQ plan-2 C3 0.020 +FTQ plan-2 C4 0.020 +FTQ plan-2 C5 0.020 +FTQ plan-2 H17 0.020 +FTQ plan-2 H18 0.020 +FTQ plan-2 N1 0.020 +FTQ plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FTQ ring-1 C10 NO +FTQ ring-1 C13 NO +FTQ ring-1 C14 NO +FTQ ring-1 N6 NO +FTQ ring-1 N5 NO +FTQ ring-2 N2 NO +FTQ ring-2 C5 NO +FTQ ring-2 C1 NO +FTQ ring-2 N1 NO +FTQ ring-2 C4 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FTQ acedrg 290 "dictionary generator" +FTQ acedrg_database 12 "data source" +FTQ rdkit 2019.09.1 "Chemoinformatics tool" +FTQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FTQ servalcat 0.4.62 'optimization tool' diff --git a/f/FU8.cif b/f/FU8.cif new file mode 100644 index 0000000000..063847b25b --- /dev/null +++ b/f/FU8.cif @@ -0,0 +1,178 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FU8 FU8 "dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)" NON-POLYMER 18 14 . + +data_comp_FU8 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FU8 FE2 FE2 FE FE 7.00 -29.547 4.279 42.694 +FU8 FE1 FE1 FE FE 7.00 -28.935 6.139 41.731 +FU8 O3 O3 O O 0 -30.862 8.672 41.214 +FU8 C4 C4 C C -1 -27.571 7.187 42.294 +FU8 C5 C5 C C -2 -29.561 5.918 43.418 +FU8 C6 C6 C C -1 -31.154 4.158 43.425 +FU8 C7 C7 C C -2 -28.805 3.799 44.228 +FU8 O5 O5 O O 0 -29.860 6.616 44.613 +FU8 O7 O7 O O 0 -28.206 3.413 45.449 +FU8 N4 N4 N NSP 0 -26.629 7.911 42.682 +FU8 N6 N6 N NSP 0 -32.287 4.059 43.947 +FU8 S1 S1 S S1 -1 -27.592 4.247 41.633 +FU8 S2 S2 S S1 -1 -30.386 4.666 40.671 +FU8 C3 C3 C C -2 -30.018 7.560 41.438 +FU8 C2 C2 C CH2 0 -29.371 3.596 39.628 +FU8 C1 C1 C CH2 0 -27.934 3.610 39.977 +FU8 H7 H7 H H 0 -29.463 3.879 38.702 +FU8 H8 H8 H H 0 -29.695 2.682 39.704 +FU8 H9 H9 H H 0 -27.594 2.701 39.913 +FU8 H10 H10 H H 0 -27.466 4.160 39.325 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FU8 O3 O(C) +FU8 C4 C(N) +FU8 C5 C(O) +FU8 C6 C(N) +FU8 C7 C(O) +FU8 O5 O(C) +FU8 O7 O(C) +FU8 N4 N(C) +FU8 N6 N(C) +FU8 S1 S(CCHH) +FU8 S2 S(CCHH) +FU8 C3 C(O) +FU8 C2 C(CHHS)(H)2(S) +FU8 C1 C(CHHS)(H)2(S) +FU8 H7 H(CCHS) +FU8 H8 H(CCHS) +FU8 H9 H(CCHS) +FU8 H10 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FU8 C4 FE1 SING n 1.81 0.02 1.81 0.02 +FU8 C5 FE2 SING n 1.77 0.03 1.77 0.03 +FU8 C5 FE1 SING n 1.81 0.02 1.81 0.02 +FU8 C6 FE2 SING n 1.77 0.03 1.77 0.03 +FU8 C7 FE2 SING n 1.77 0.03 1.77 0.03 +FU8 FE2 S1 SING n 2.23 0.02 2.23 0.02 +FU8 FE2 S2 SING n 2.23 0.02 2.23 0.02 +FU8 S1 FE1 SING n 2.33 0.02 2.33 0.02 +FU8 S2 FE1 SING n 2.33 0.02 2.33 0.02 +FU8 FE1 C3 SING n 1.81 0.02 1.81 0.02 +FU8 O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +FU8 C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +FU8 C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +FU8 C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +FU8 C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +FU8 S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +FU8 S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +FU8 C2 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +FU8 C2 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +FU8 C2 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +FU8 C1 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +FU8 C1 H10 SINGLE n 1.092 0.0100 0.973 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FU8 FE1 C4 N4 180.00 5.0 +FU8 FE1 C5 O5 180.00 5.0 +FU8 FE1 S1 C1 109.47 5.0 +FU8 FE1 S2 C2 109.47 5.0 +FU8 FE1 C3 O3 180.00 5.0 +FU8 FE2 C5 O5 180.00 5.0 +FU8 FE2 C6 N6 180.00 5.0 +FU8 FE2 C7 O7 180.00 5.0 +FU8 FE2 S1 C1 109.47 5.0 +FU8 FE2 S2 C2 109.47 5.0 +FU8 S2 C2 C1 111.526 2.43 +FU8 S2 C2 H7 109.084 1.50 +FU8 S2 C2 H8 109.084 1.50 +FU8 C1 C2 H7 109.125 3.00 +FU8 C1 C2 H8 109.125 3.00 +FU8 H7 C2 H8 109.163 3.00 +FU8 S1 C1 C2 111.526 2.43 +FU8 S1 C1 H9 109.084 1.50 +FU8 S1 C1 H10 109.084 1.50 +FU8 C2 C1 H9 109.125 3.00 +FU8 C2 C1 H10 109.125 3.00 +FU8 H9 C1 H10 109.163 3.00 +FU8 C5 FE1 S1 91.957 4.378 +FU8 C5 FE1 S2 91.957 4.378 +FU8 C5 FE1 C3 92.711 2.214 +FU8 C5 FE1 C4 92.711 2.214 +FU8 S1 FE1 S2 83.095 7.866 +FU8 S1 FE1 C3 170.939 5.127 +FU8 S1 FE1 C4 91.957 4.378 +FU8 S2 FE1 C3 91.957 4.378 +FU8 S2 FE1 C4 170.939 5.127 +FU8 C3 FE1 C4 92.711 2.214 +FU8 C7 FE2 C5 90.0 5.0 +FU8 C7 FE2 C6 90.0 5.0 +FU8 C7 FE2 S1 90.0 5.0 +FU8 C7 FE2 S2 180.0 5.0 +FU8 C5 FE2 C6 90.0 5.0 +FU8 C5 FE2 S1 90.0 5.0 +FU8 C5 FE2 S2 90.0 5.0 +FU8 C6 FE2 S1 180.0 5.0 +FU8 C6 FE2 S2 90.0 5.0 +FU8 S1 FE2 S2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FU8 sp3_sp3_1 S1 C1 C2 S2 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FU8 acedrg 290 "dictionary generator" +FU8 acedrg_database 12 "data source" +FU8 rdkit 2019.09.1 "Chemoinformatics tool" +FU8 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FU8 servalcat 0.4.62 'optimization tool' diff --git a/f/FUQ.cif b/f/FUQ.cif index cc6f9f9e1e..9938617c48 100644 --- a/f/FUQ.cif +++ b/f/FUQ.cif @@ -7,68 +7,70 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FUQ FUQ 'Mo5 Cluster ' NON-POLYMER 50 30 . +FUQ FUQ "Mo5 Cluster" NON-POLYMER 45 25 . data_comp_FUQ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FUQ O54 O OH1 0.000 0.224 0.051 0.281 -FUQ H20 H H 0.000 1.031 -0.446 0.466 -FUQ MO5 MO MO 0.000 0.547 1.901 -0.367 -FUQ O51 O OH1 0.000 2.516 1.635 -0.249 -FUQ H17 H H 0.000 2.775 0.759 0.063 -FUQ O52 O OH1 0.000 0.528 2.617 1.492 -FUQ H18 H H 0.000 0.380 1.943 2.168 -FUQ O53 O OH1 0.000 0.841 3.761 -1.050 -FUQ H19 H H 0.000 1.773 4.007 -1.131 -FUQ O45 O O2 0.000 0.748 1.176 -2.199 -FUQ MO4 MO MO 0.000 1.740 -0.503 -2.804 -FUQ O43 O OH1 0.000 1.066 -0.088 -4.665 -FUQ H15 H H 0.000 0.520 0.711 -4.721 -FUQ O44 O OH1 0.000 2.449 -0.926 -1.015 -FUQ H16 H H 0.000 2.185 -0.296 -0.332 -FUQ O41 O OH1 0.000 2.594 -2.153 -3.549 -FUQ H13 H H 0.000 3.082 -2.673 -2.896 -FUQ O42 O OH1 0.000 3.414 0.514 -3.240 -FUQ H14 H H 0.000 3.351 1.465 -3.074 -FUQ O15 O O2 0.000 0.017 -1.427 -2.395 -FUQ O55 O O2 0.000 -1.402 2.203 -0.386 -FUQ MO3 MO MO 0.000 -2.594 1.691 1.166 -FUQ O31 O OH1 0.000 -2.297 3.446 2.081 -FUQ H9 H H 0.000 -1.713 4.046 1.599 -FUQ O32 O OH1 0.000 -3.890 1.181 2.609 -FUQ H10 H H 0.000 -4.009 1.858 3.291 -FUQ O33 O OH1 0.000 -4.130 2.501 0.143 -FUQ H11 H H 0.000 -3.881 2.868 -0.717 -FUQ O34 O OH1 0.000 -1.122 0.893 2.215 -FUQ H12 H H 0.000 -0.262 0.935 1.775 -FUQ O35 O O2 0.000 -2.864 -0.041 0.292 -FUQ MO2 MO MO 0.000 -2.913 -1.906 0.957 -FUQ O21 O OH1 0.000 -3.685 -1.301 2.697 -FUQ H5 H H 0.000 -3.820 -0.345 2.754 -FUQ O22 O OH1 0.000 -3.091 -3.815 1.545 -FUQ H6 H H 0.000 -3.467 -3.920 2.429 -FUQ O23 O OH1 0.000 -1.102 -1.820 1.711 -FUQ H7 H H 0.000 -0.669 -0.967 1.585 -FUQ O24 O OH1 0.000 -4.798 -2.016 0.227 -FUQ H8 H H 0.000 -5.106 -1.202 -0.198 -FUQ O25 O O2 0.000 -2.190 -2.478 -0.816 -FUQ MO1 MO MO 0.000 -0.489 -3.165 -1.599 -FUQ O14 O OH1 0.000 -1.470 -3.617 -3.316 -FUQ H4 H H 0.000 -2.414 -3.401 -3.303 -FUQ O12 O OH1 0.000 1.168 -3.891 -2.426 -FUQ H2 H H 0.000 1.043 -4.221 -3.327 -FUQ O13 O OH1 0.000 0.477 -2.732 0.052 -FUQ H3 H H 0.000 -0.079 -2.340 0.735 -FUQ O11 O OH1 0.000 -0.967 -4.980 -0.902 -FUQ H1 H H 0.000 -1.808 -5.008 -0.427 +FUQ MO1 MO1 MO MO 8.00 43.788 31.676 22.366 +FUQ MO2 MO2 MO MO 8.00 45.336 28.709 22.882 +FUQ MO3 MO3 MO MO 8.00 48.234 29.054 21.174 +FUQ MO4 MO4 MO MO 8.00 45.402 33.319 20.007 +FUQ MO5 MO5 MO MO 8.00 48.622 32.289 20.369 +FUQ O11 O11 O O -1 42.550 30.862 23.202 +FUQ O12 O12 O O -1 43.141 33.240 22.538 +FUQ O13 O13 O O -1 43.134 31.000 20.949 +FUQ O14 O14 O O -1 44.763 32.066 23.704 +FUQ O15 O15 O O -2 44.937 32.262 21.256 +FUQ O21 O21 O O -1 46.322 27.384 23.289 +FUQ O22 O22 O O -1 44.160 28.101 23.950 +FUQ O23 O23 O O -1 44.714 28.011 21.461 +FUQ O24 O24 O O -1 46.295 29.467 24.065 +FUQ O25 O25 O O -2 44.700 30.252 22.551 +FUQ O31 O31 O O -1 49.897 28.965 20.821 +FUQ O32 O32 O O -1 48.485 27.372 21.146 +FUQ O33 O33 O O -1 48.990 29.301 22.677 +FUQ O34 O34 O O -1 47.738 28.994 19.548 +FUQ O35 O35 O O -2 46.703 28.988 21.910 +FUQ O41 O41 O O -1 43.923 34.114 19.733 +FUQ O42 O42 O O -1 46.224 34.309 18.893 +FUQ O43 O43 O O -1 45.918 34.502 21.115 +FUQ O44 O44 O O -1 45.314 32.083 18.842 +FUQ O45 O45 O O -2 47.029 32.857 20.178 +FUQ O51 O51 O O -1 49.328 33.769 19.915 +FUQ O52 O52 O O -1 50.308 32.064 20.425 +FUQ O53 O53 O O -1 48.721 33.028 21.898 +FUQ O54 O54 O O -1 48.838 31.720 18.781 +FUQ O55 O55 O O -2 48.260 30.743 20.978 +FUQ H1 H1 H H 0 41.789 31.258 23.080 +FUQ H2 H2 H H 0 42.417 33.329 22.071 +FUQ H3 H3 H H 0 42.367 31.356 20.763 +FUQ H4 H4 H H 0 44.276 32.121 24.418 +FUQ H5 H5 H H 0 45.932 26.639 23.084 +FUQ H6 H6 H H 0 43.369 28.319 23.672 +FUQ H7 H7 H H 0 43.895 28.266 21.340 +FUQ H8 H8 H H 0 45.797 29.765 24.707 +FUQ H9 H9 H H 0 50.084 29.378 20.083 +FUQ H10 H10 H H 0 47.743 26.968 20.955 +FUQ H11 H11 H H 0 48.767 28.668 23.224 +FUQ H12 H12 H H 0 46.932 29.304 19.477 +FUQ H13 H13 H H 0 43.267 33.559 19.843 +FUQ H14 H14 H H 0 45.771 34.391 18.159 +FUQ H15 H15 H H 0 45.298 34.656 21.700 +FUQ H16 H16 H H 0 44.493 31.824 18.748 +FUQ H17 H17 H H 0 48.909 34.120 19.243 +FUQ H18 H18 H H 0 50.539 31.593 21.114 +FUQ H19 H19 H H 0 48.079 32.743 22.405 +FUQ H20 H20 H H 0 48.080 31.455 18.456 loop_ _chem_comp_tree.comp_id @@ -77,116 +79,167 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type FUQ O54 n/a MO5 START -FUQ H20 O54 . . +FUQ H20 O54 . . FUQ MO5 O54 O55 . FUQ O51 MO5 H17 . -FUQ H17 O51 . . +FUQ H17 O51 . . FUQ O52 MO5 H18 . -FUQ H18 O52 . . +FUQ H18 O52 . . FUQ O53 MO5 H19 . -FUQ H19 O53 . . +FUQ H19 O53 . . FUQ O45 MO5 MO4 . FUQ MO4 O45 O15 . FUQ O43 MO4 H15 . -FUQ H15 O43 . . +FUQ H15 O43 . . FUQ O44 MO4 H16 . -FUQ H16 O44 . . +FUQ H16 O44 . . FUQ O41 MO4 H13 . -FUQ H13 O41 . . +FUQ H13 O41 . . FUQ O42 MO4 H14 . -FUQ H14 O42 . . -FUQ O15 MO4 . . +FUQ H14 O42 . . +FUQ O15 MO4 . . FUQ O55 MO5 MO3 . FUQ MO3 O55 O35 . -FUQ O31 MO3 H9 . -FUQ H9 O31 . . +FUQ O31 MO3 H9 . +FUQ H9 O31 . . FUQ O32 MO3 H10 . -FUQ H10 O32 . . +FUQ H10 O32 . . FUQ O33 MO3 H11 . -FUQ H11 O33 . . +FUQ H11 O33 . . FUQ O34 MO3 H12 . -FUQ H12 O34 . . +FUQ H12 O34 . . FUQ O35 MO3 MO2 . FUQ MO2 O35 O25 . -FUQ O21 MO2 H5 . -FUQ H5 O21 . . -FUQ O22 MO2 H6 . -FUQ H6 O22 . . -FUQ O23 MO2 H7 . -FUQ H7 O23 . . -FUQ O24 MO2 H8 . -FUQ H8 O24 . . +FUQ O21 MO2 H5 . +FUQ H5 O21 . . +FUQ O22 MO2 H6 . +FUQ H6 O22 . . +FUQ O23 MO2 H7 . +FUQ H7 O23 . . +FUQ O24 MO2 H8 . +FUQ H8 O24 . . FUQ O25 MO2 MO1 . FUQ MO1 O25 O11 . -FUQ O14 MO1 H4 . -FUQ H4 O14 . . -FUQ O12 MO1 H2 . -FUQ H2 O12 . . -FUQ O13 MO1 H3 . -FUQ H3 O13 . . -FUQ O11 MO1 H1 . -FUQ H1 O11 . END -FUQ O15 MO1 . ADD +FUQ O14 MO1 H4 . +FUQ H4 O14 . . +FUQ O12 MO1 H2 . +FUQ H2 O12 . . +FUQ O13 MO1 H3 . +FUQ H3 O13 . . +FUQ O11 MO1 H1 . +FUQ H1 O11 . END +FUQ O15 MO1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FUQ O11 O(H) +FUQ O12 O(H) +FUQ O13 O(H) +FUQ O14 O(H) +FUQ O15 O +FUQ O21 O(H) +FUQ O22 O(H) +FUQ O23 O(H) +FUQ O24 O(H) +FUQ O25 O +FUQ O31 O(H) +FUQ O32 O(H) +FUQ O33 O(H) +FUQ O34 O(H) +FUQ O35 O +FUQ O41 O(H) +FUQ O42 O(H) +FUQ O43 O(H) +FUQ O44 O(H) +FUQ O45 O +FUQ O51 O(H) +FUQ O52 O(H) +FUQ O53 O(H) +FUQ O54 O(H) +FUQ O55 O +FUQ H1 H(O) +FUQ H2 H(O) +FUQ H3 H(O) +FUQ H4 H(O) +FUQ H5 H(O) +FUQ H6 H(O) +FUQ H7 H(O) +FUQ H8 H(O) +FUQ H9 H(O) +FUQ H10 H(O) +FUQ H11 H(O) +FUQ H12 H(O) +FUQ H13 H(O) +FUQ H14 H(O) +FUQ H15 H(O) +FUQ H16 H(O) +FUQ H17 H(O) +FUQ H18 H(O) +FUQ H19 H(O) +FUQ H20 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FUQ MO5 O54 single 1.996 0.020 1.996 0.020 -FUQ O44 MO4 single 1.990 0.020 1.990 0.020 -FUQ O51 MO5 single 2.002 0.020 2.002 0.020 -FUQ O52 MO5 single 2.004 0.020 2.004 0.020 -FUQ O45 MO5 single 1.991 0.020 1.991 0.020 -FUQ O55 MO5 single 1.991 0.020 1.991 0.020 -FUQ O53 MO5 single 2.001 0.020 2.001 0.020 -FUQ O42 MO4 single 2.008 0.020 2.008 0.020 -FUQ O34 MO3 single 1.989 0.020 1.989 0.020 -FUQ O13 MO1 single 1.989 0.020 1.989 0.020 -FUQ MO4 O45 single 1.997 0.020 1.997 0.020 -FUQ O31 MO3 single 2.005 0.020 2.005 0.020 -FUQ O41 MO4 single 2.002 0.020 2.002 0.020 -FUQ O15 MO4 single 1.983 0.020 1.983 0.020 -FUQ O43 MO4 single 2.006 0.020 2.006 0.020 -FUQ MO3 O55 single 1.996 0.020 1.996 0.020 -FUQ O15 MO1 single 1.984 0.020 1.984 0.020 -FUQ O32 MO3 single 2.000 0.020 2.000 0.020 -FUQ O35 MO3 single 1.983 0.020 1.983 0.020 -FUQ O33 MO3 single 2.008 0.020 2.008 0.020 -FUQ MO1 O25 single 1.982 0.020 1.982 0.020 -FUQ O12 MO1 single 2.001 0.020 2.001 0.020 -FUQ O11 MO1 single 2.009 0.020 2.009 0.020 -FUQ O14 MO1 single 2.007 0.020 2.007 0.020 -FUQ MO2 O35 single 1.984 0.020 1.984 0.020 -FUQ O25 MO2 single 1.982 0.020 1.982 0.020 -FUQ O23 MO2 single 1.989 0.020 1.989 0.020 -FUQ O21 MO2 single 2.004 0.020 2.004 0.020 -FUQ O24 MO2 single 2.007 0.020 2.007 0.020 -FUQ O22 MO2 single 2.008 0.020 2.008 0.020 -FUQ H1 O11 single 0.970 0.012 0.967 0.020 -FUQ H2 O12 single 0.970 0.012 0.968 0.020 -FUQ H3 O13 single 0.970 0.012 0.967 0.020 -FUQ H4 O14 single 0.970 0.012 0.967 0.020 -FUQ H5 O21 single 0.970 0.012 0.967 0.020 -FUQ H6 O22 single 0.970 0.012 0.967 0.020 -FUQ H7 O23 single 0.970 0.012 0.967 0.020 -FUQ H8 O24 single 0.970 0.012 0.967 0.020 -FUQ H9 O31 single 0.970 0.012 0.967 0.020 -FUQ H10 O32 single 0.970 0.012 0.967 0.020 -FUQ H11 O33 single 0.970 0.012 0.967 0.020 -FUQ H12 O34 single 0.970 0.012 0.968 0.020 -FUQ H13 O41 single 0.970 0.012 0.967 0.020 -FUQ H14 O42 single 0.970 0.012 0.967 0.020 -FUQ H15 O43 single 0.970 0.012 0.968 0.020 -FUQ H16 O44 single 0.970 0.012 0.967 0.020 -FUQ H17 O51 single 0.970 0.012 0.967 0.020 -FUQ H18 O52 single 0.970 0.012 0.967 0.020 -FUQ H19 O53 single 0.970 0.012 0.967 0.020 -FUQ H20 O54 single 0.970 0.012 0.966 0.020 +FUQ O54 MO5 SING n 1.7 0.02 1.7 0.02 +FUQ O44 MO4 SING n 1.7 0.02 1.7 0.02 +FUQ O51 MO5 SING n 1.7 0.02 1.7 0.02 +FUQ O52 MO5 SING n 1.7 0.02 1.7 0.02 +FUQ MO5 O45 SING n 1.7 0.02 1.7 0.02 +FUQ MO5 O55 SING n 1.7 0.02 1.7 0.02 +FUQ MO5 O53 SING n 1.7 0.02 1.7 0.02 +FUQ O42 MO4 SING n 1.7 0.02 1.7 0.02 +FUQ O34 MO3 SING n 1.7 0.02 1.7 0.02 +FUQ O13 MO1 SING n 1.7 0.02 1.7 0.02 +FUQ O45 MO4 SING n 1.7 0.02 1.7 0.02 +FUQ O31 MO3 SING n 1.7 0.02 1.7 0.02 +FUQ MO4 O41 SING n 1.7 0.02 1.7 0.02 +FUQ MO4 O15 SING n 1.7 0.02 1.7 0.02 +FUQ MO4 O43 SING n 1.7 0.02 1.7 0.02 +FUQ O55 MO3 SING n 1.7 0.02 1.7 0.02 +FUQ O15 MO1 SING n 1.7 0.02 1.7 0.02 +FUQ MO3 O32 SING n 1.7 0.02 1.7 0.02 +FUQ MO3 O35 SING n 1.7 0.02 1.7 0.02 +FUQ MO3 O33 SING n 1.7 0.02 1.7 0.02 +FUQ MO1 O25 SING n 1.7 0.02 1.7 0.02 +FUQ MO1 O12 SING n 1.7 0.02 1.7 0.02 +FUQ MO1 O11 SING n 1.7 0.02 1.7 0.02 +FUQ MO1 O14 SING n 1.7 0.02 1.7 0.02 +FUQ O35 MO2 SING n 1.7 0.02 1.7 0.02 +FUQ O25 MO2 SING n 1.7 0.02 1.7 0.02 +FUQ O23 MO2 SING n 1.7 0.02 1.7 0.02 +FUQ MO2 O21 SING n 1.7 0.02 1.7 0.02 +FUQ MO2 O24 SING n 1.7 0.02 1.7 0.02 +FUQ MO2 O22 SING n 1.7 0.02 1.7 0.02 +FUQ O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O13 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O14 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O21 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O22 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O23 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O24 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O31 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O32 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O33 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O34 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O41 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O42 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O43 H15 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O44 H16 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O51 H17 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O52 H18 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O53 H19 SINGLE n 0.972 0.0180 0.866 0.0200 +FUQ O54 H20 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -195,163 +248,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FUQ H20 O54 MO5 114.036 3.000 -FUQ O54 MO5 O51 90.000 3.000 -FUQ O54 MO5 O52 90.000 3.000 -FUQ O54 MO5 O53 180.000 3.000 -FUQ O54 MO5 O45 90.000 3.000 -FUQ O54 MO5 O55 90.000 3.000 -FUQ O51 MO5 O52 90.000 3.000 -FUQ O51 MO5 O53 90.000 3.000 -FUQ O52 MO5 O53 90.000 3.000 -FUQ O51 MO5 O45 90.000 3.000 -FUQ O52 MO5 O45 180.000 3.000 -FUQ O53 MO5 O45 90.000 3.000 -FUQ O51 MO5 O55 180.000 3.000 -FUQ O52 MO5 O55 90.000 3.000 -FUQ O53 MO5 O55 90.000 3.000 -FUQ O45 MO5 O55 90.000 3.000 -FUQ MO5 O51 H17 114.049 3.000 -FUQ MO5 O52 H18 113.950 3.000 -FUQ MO5 O53 H19 113.954 3.000 -FUQ MO5 O45 MO4 117.139 3.000 -FUQ O45 MO4 O44 90.000 3.000 -FUQ O45 MO4 O41 180.000 3.000 -FUQ O45 MO4 O42 90.000 3.000 -FUQ O45 MO4 O43 90.000 3.000 -FUQ O45 MO4 O15 90.000 3.000 -FUQ O44 MO4 O41 90.000 3.000 -FUQ O44 MO4 O42 90.000 3.000 -FUQ O41 MO4 O42 90.000 3.000 -FUQ O44 MO4 O43 180.000 3.000 -FUQ O41 MO4 O43 90.000 3.000 -FUQ O42 MO4 O43 90.000 3.000 -FUQ O44 MO4 O15 90.000 3.000 -FUQ O41 MO4 O15 90.000 3.000 -FUQ O42 MO4 O15 180.000 3.000 -FUQ O43 MO4 O15 90.000 3.000 -FUQ MO4 O44 H16 114.006 3.000 -FUQ MO4 O41 H13 114.002 3.000 -FUQ MO4 O42 H14 114.049 3.000 -FUQ MO4 O43 H15 114.020 3.000 -FUQ MO4 O15 MO1 119.866 3.000 -FUQ MO5 O55 MO3 116.855 3.000 -FUQ O55 MO3 O31 90.000 3.000 -FUQ O55 MO3 O32 180.000 3.000 -FUQ O55 MO3 O33 90.000 3.000 -FUQ O55 MO3 O34 90.000 3.000 -FUQ O55 MO3 O35 90.000 3.000 -FUQ O31 MO3 O32 90.000 3.000 -FUQ O31 MO3 O33 90.000 3.000 -FUQ O32 MO3 O33 90.000 3.000 -FUQ O31 MO3 O34 90.000 3.000 -FUQ O32 MO3 O34 90.000 3.000 -FUQ O33 MO3 O34 180.000 3.000 -FUQ O31 MO3 O35 180.000 3.000 -FUQ O32 MO3 O35 90.000 3.000 -FUQ O33 MO3 O35 90.000 3.000 -FUQ O34 MO3 O35 90.000 3.000 -FUQ MO3 O31 H9 114.037 3.000 -FUQ MO3 O32 H10 114.025 3.000 -FUQ MO3 O33 H11 113.986 3.000 -FUQ MO3 O34 H12 113.958 3.000 -FUQ MO3 O35 MO2 119.555 3.000 -FUQ O35 MO2 O21 90.000 3.000 -FUQ O35 MO2 O22 180.000 3.000 -FUQ O35 MO2 O23 90.000 3.000 -FUQ O35 MO2 O24 90.000 3.000 -FUQ O35 MO2 O25 90.000 3.000 -FUQ O21 MO2 O22 90.000 3.000 -FUQ O21 MO2 O23 90.000 3.000 -FUQ O22 MO2 O23 90.000 3.000 -FUQ O21 MO2 O24 90.000 3.000 -FUQ O22 MO2 O24 90.000 3.000 -FUQ O23 MO2 O24 180.000 3.000 -FUQ O21 MO2 O25 180.000 3.000 -FUQ O22 MO2 O25 90.000 3.000 -FUQ O23 MO2 O25 90.000 3.000 -FUQ O24 MO2 O25 90.000 3.000 -FUQ MO2 O21 H5 113.992 3.000 -FUQ MO2 O22 H6 113.982 3.000 -FUQ MO2 O23 H7 113.960 3.000 -FUQ MO2 O24 H8 113.957 3.000 -FUQ MO2 O25 MO1 121.465 3.000 -FUQ O25 MO1 O14 90.000 3.000 -FUQ O25 MO1 O12 180.000 3.000 -FUQ O25 MO1 O13 90.000 3.000 -FUQ O25 MO1 O11 90.000 3.000 -FUQ O25 MO1 O15 90.000 3.000 -FUQ O14 MO1 O12 90.000 3.000 -FUQ O14 MO1 O13 180.000 3.000 -FUQ O12 MO1 O13 90.000 3.000 -FUQ O14 MO1 O11 90.000 3.000 -FUQ O12 MO1 O11 90.000 3.000 -FUQ O13 MO1 O11 90.000 3.000 -FUQ O14 MO1 O15 90.000 3.000 -FUQ O12 MO1 O15 90.000 3.000 -FUQ O13 MO1 O15 90.000 3.000 -FUQ O11 MO1 O15 180.000 3.000 -FUQ MO1 O14 H4 113.997 3.000 -FUQ MO1 O12 H2 113.978 3.000 -FUQ MO1 O13 H3 113.971 3.000 -FUQ MO1 O11 H1 113.990 3.000 +FUQ MO5 O54 H20 109.47 5.0 +FUQ MO5 O51 H17 109.47 5.0 +FUQ MO5 O52 H18 109.47 5.0 +FUQ MO5 O53 H19 109.47 5.0 +FUQ MO4 O44 H16 109.47 5.0 +FUQ MO4 O42 H14 109.47 5.0 +FUQ MO4 O41 H13 109.47 5.0 +FUQ MO4 O43 H15 109.47 5.0 +FUQ MO3 O34 H12 109.47 5.0 +FUQ MO3 O31 H9 109.47 5.0 +FUQ MO3 O32 H10 109.47 5.0 +FUQ MO3 O33 H11 109.47 5.0 +FUQ MO1 O13 H3 109.47 5.0 +FUQ MO1 O12 H2 109.47 5.0 +FUQ MO1 O11 H1 109.47 5.0 +FUQ MO1 O14 H4 109.47 5.0 +FUQ MO2 O23 H7 109.47 5.0 +FUQ MO2 O21 H5 109.47 5.0 +FUQ MO2 O24 H8 109.47 5.0 +FUQ MO2 O22 H6 109.47 5.0 +FUQ O13 MO1 O15 89.161 10.979 +FUQ O13 MO1 O25 89.161 10.979 +FUQ O13 MO1 O11 89.161 10.979 +FUQ O13 MO1 O14 159.847 8.651 +FUQ O13 MO1 O12 89.161 10.979 +FUQ O15 MO1 O25 89.161 10.979 +FUQ O15 MO1 O11 159.847 8.651 +FUQ O15 MO1 O14 89.161 10.979 +FUQ O15 MO1 O12 89.161 10.979 +FUQ O25 MO1 O11 89.161 10.979 +FUQ O25 MO1 O14 89.161 10.979 +FUQ O25 MO1 O12 159.784 8.5 +FUQ O11 MO1 O14 89.161 10.979 +FUQ O11 MO1 O12 89.161 10.979 +FUQ O14 MO1 O12 89.161 10.979 +FUQ O23 MO2 O21 89.155 10.98 +FUQ O23 MO2 O24 159.844 8.603 +FUQ O23 MO2 O25 89.155 10.98 +FUQ O23 MO2 O35 89.155 10.98 +FUQ O23 MO2 O22 89.155 10.98 +FUQ O21 MO2 O24 89.155 10.98 +FUQ O21 MO2 O25 159.844 8.603 +FUQ O21 MO2 O35 89.155 10.98 +FUQ O21 MO2 O22 89.155 10.98 +FUQ O24 MO2 O25 89.155 10.98 +FUQ O24 MO2 O35 89.155 10.98 +FUQ O24 MO2 O22 89.155 10.98 +FUQ O25 MO2 O35 89.155 10.98 +FUQ O25 MO2 O22 89.155 10.98 +FUQ O35 MO2 O22 159.844 8.603 +FUQ O31 MO3 O34 89.155 10.995 +FUQ O31 MO3 O32 89.155 10.995 +FUQ O31 MO3 O33 89.155 10.995 +FUQ O31 MO3 O35 159.788 8.596 +FUQ O31 MO3 O55 89.155 10.995 +FUQ O34 MO3 O32 89.155 10.995 +FUQ O34 MO3 O33 159.726 8.446 +FUQ O34 MO3 O35 89.155 10.995 +FUQ O34 MO3 O55 89.155 10.995 +FUQ O32 MO3 O33 89.155 10.995 +FUQ O32 MO3 O35 89.155 10.995 +FUQ O32 MO3 O55 159.726 8.446 +FUQ O33 MO3 O35 89.155 10.995 +FUQ O33 MO3 O55 89.155 10.995 +FUQ O35 MO3 O55 89.155 10.995 +FUQ O15 MO4 O44 89.149 11.036 +FUQ O15 MO4 O45 89.149 11.036 +FUQ O15 MO4 O41 89.149 11.036 +FUQ O15 MO4 O42 159.671 8.52 +FUQ O15 MO4 O43 89.149 11.036 +FUQ O44 MO4 O45 89.149 11.036 +FUQ O44 MO4 O41 89.149 11.036 +FUQ O44 MO4 O42 89.149 11.036 +FUQ O44 MO4 O43 159.671 8.52 +FUQ O45 MO4 O41 159.671 8.52 +FUQ O45 MO4 O42 89.149 11.036 +FUQ O45 MO4 O43 89.149 11.036 +FUQ O41 MO4 O42 89.149 11.036 +FUQ O41 MO4 O43 89.149 11.036 +FUQ O42 MO4 O43 89.149 11.036 +FUQ O52 MO5 O54 89.158 10.99 +FUQ O52 MO5 O51 89.158 10.99 +FUQ O52 MO5 O45 159.784 8.537 +FUQ O52 MO5 O55 89.158 10.99 +FUQ O52 MO5 O53 89.158 10.99 +FUQ O54 MO5 O51 89.158 10.99 +FUQ O54 MO5 O45 89.158 10.99 +FUQ O54 MO5 O55 89.158 10.99 +FUQ O54 MO5 O53 159.728 8.4 +FUQ O51 MO5 O45 89.158 10.99 +FUQ O51 MO5 O55 159.784 8.537 +FUQ O51 MO5 O53 89.158 10.99 +FUQ O45 MO5 O55 89.158 10.99 +FUQ O45 MO5 O53 89.158 10.99 +FUQ O55 MO5 O53 89.158 10.99 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -FUQ var_1 H20 O54 MO5 O51 0.000 20.000 3 -FUQ var_2 H17 O51 MO5 O54 0.000 20.000 3 -FUQ var_3 H18 O52 MO5 O54 0.000 20.000 3 -FUQ var_4 H19 O53 MO5 O51 0.000 20.000 3 -FUQ var_5 MO4 O45 MO5 O54 0.000 20.000 3 -FUQ var_6 MO5 O45 MO4 O44 0.000 20.000 3 -FUQ var_7 H16 O44 MO4 O45 0.000 20.000 3 -FUQ var_8 H13 O41 MO4 O44 0.000 20.000 3 -FUQ var_9 H14 O42 MO4 O45 0.000 20.000 3 -FUQ var_10 H15 O43 MO4 O45 0.000 20.000 3 -FUQ var_11 MO1 O15 MO4 O45 0.000 20.000 3 -FUQ var_12 MO4 O15 MO1 O25 0.000 20.000 3 -FUQ var_13 MO3 O55 MO5 O54 0.000 20.000 3 -FUQ var_14 MO5 O55 MO3 O31 0.000 20.000 3 -FUQ var_15 H9 O31 MO3 O55 0.000 20.000 3 -FUQ var_16 H10 O32 MO3 O31 0.000 20.000 3 -FUQ var_17 H11 O33 MO3 O55 0.000 20.000 3 -FUQ var_18 H12 O34 MO3 O55 0.000 20.000 3 -FUQ var_19 MO2 O35 MO3 O55 0.000 20.000 3 -FUQ var_20 MO3 O35 MO2 O21 0.000 20.000 3 -FUQ var_21 H5 O21 MO2 O35 0.000 20.000 3 -FUQ var_22 H6 O22 MO2 O21 0.000 20.000 3 -FUQ var_23 H7 O23 MO2 O35 0.000 20.000 3 -FUQ var_24 H8 O24 MO2 O35 0.000 20.000 3 -FUQ var_25 MO1 O25 MO2 O35 0.000 20.000 3 -FUQ var_26 MO2 O25 MO1 O14 0.000 20.000 3 -FUQ var_27 H4 O14 MO1 O25 0.000 20.000 3 -FUQ var_28 H2 O12 MO1 O14 0.000 20.000 3 -FUQ var_29 H3 O13 MO1 O25 0.000 20.000 3 -FUQ var_30 H1 O11 MO1 O25 0.000 20.000 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FUQ acedrg 289 "dictionary generator" +FUQ acedrg_database 12 "data source" +FUQ rdkit 2019.09.1 "Chemoinformatics tool" +FUQ servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -FUQ chir_01 MO1 O25 O12 O14 cross4 O11 O13 O15 . . -FUQ chir_02 MO2 O35 O22 O21 cross4 O23 O25 O24 . . -FUQ chir_03 MO3 O55 O32 O31 cross4 O34 O35 O33 . . -FUQ chir_04 MO4 O45 O41 O44 cross4 O42 O43 O15 . . -FUQ chir_05 MO5 O54 O53 O51 cross4 O52 O55 O45 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FUQ servalcat 0.4.62 'optimization tool' diff --git a/f/FV1.cif b/f/FV1.cif new file mode 100644 index 0000000000..3382cf7c77 --- /dev/null +++ b/f/FV1.cif @@ -0,0 +1,191 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FV1 FV1 dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium NON-POLYMER 18 11 . + +data_comp_FV1 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FV1 V V V V 5.00 -3.627 28.410 38.497 +FV1 O O O O2 0 0.251 27.665 41.526 +FV1 P P P P 0 -1.190 28.970 39.558 +FV1 C1 C1 C CH1 0 -1.059 28.177 41.182 +FV1 O1 O1 O O -1 -4.347 27.131 37.788 +FV1 C2 C2 C CH1 0 -0.310 28.751 42.305 +FV1 O2 O2 O O -1 -3.899 29.740 37.591 +FV1 C3 C3 C CH3 0 0.467 30.044 42.302 +FV1 O3 O3 O O -2 -4.264 28.618 39.987 +FV1 O1P O1P O O 0 0.180 29.160 38.929 +FV1 O2P O2P O OP -1 -2.009 28.124 38.595 +FV1 O3P O3P O OP -1 -1.825 30.346 39.666 +FV1 H1 H1 H H 0 -1.815 27.584 41.429 +FV1 HO1 HO1 H H 0 -5.206 27.244 37.793 +FV1 H2 H2 H H 0 -0.678 28.490 43.188 +FV1 HO2 HO2 H H 0 -4.748 29.913 37.580 +FV1 H3 H3 H H 0 0.658 30.322 41.385 +FV1 H3A H3A H H 0 1.311 29.917 42.779 +FV1 H3B H3B H H 0 -0.055 30.740 42.749 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +FV1 O O[3](C[3]C[3]CH)(C[3]C[3]HP) +FV1 P P(C[3]C[3]O[3]H)(O)3 +FV1 C1 C[3](C[3]O[3]CH)(O[3]C[3])(PO3)(H) +FV1 O1 O(H) +FV1 C2 C[3](C[3]O[3]HP)(O[3]C[3])(CH3)(H) +FV1 O2 O(H) +FV1 C3 C(C[3]C[3]O[3]H)(H)3 +FV1 O3 O +FV1 O1P O(PC[3]OO) +FV1 O2P O(PC[3]OO) +FV1 O3P O(PC[3]OO) +FV1 H1 H(C[3]C[3]O[3]P) +FV1 HO1 H(O) +FV1 H2 H(C[3]C[3]O[3]C) +FV1 HO2 H(O) +FV1 H3 H(CC[3]HH) +FV1 H3A H(CC[3]HH) +FV1 H3B H(CC[3]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FV1 V O2P SING n 1.63 0.04 1.63 0.04 +FV1 V O3 DOUB n 1.63 0.04 1.63 0.04 +FV1 O1 V SING n 1.63 0.04 1.63 0.04 +FV1 O2 V SING n 1.63 0.04 1.63 0.04 +FV1 O C1 SINGLE n 1.446 0.0100 1.446 0.0100 +FV1 O C2 SINGLE n 1.446 0.0100 1.446 0.0100 +FV1 P O3P SINGLE n 1.523 0.0140 1.523 0.0140 +FV1 P C1 SINGLE n 1.802 0.0174 1.802 0.0174 +FV1 C1 C2 SINGLE n 1.461 0.0100 1.461 0.0100 +FV1 C2 C3 SINGLE n 1.491 0.0196 1.491 0.0196 +FV1 P O1P DOUBLE n 1.523 0.0140 1.523 0.0140 +FV1 P O2P SINGLE n 1.523 0.0140 1.523 0.0140 +FV1 C1 H1 SINGLE n 1.092 0.0100 0.992 0.0200 +FV1 O1 HO1 SINGLE n 0.972 0.0180 0.866 0.0200 +FV1 C2 H2 SINGLE n 1.092 0.0100 0.992 0.0200 +FV1 O2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 +FV1 C3 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +FV1 C3 H3A SINGLE n 1.092 0.0100 0.978 0.0200 +FV1 C3 H3B SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FV1 V O2P P 109.47 5.0 +FV1 V O1 HO1 109.47 5.0 +FV1 V O2 HO2 109.47 5.0 +FV1 C1 O C2 60.722 1.50 +FV1 O3P P C1 113.530 1.50 +FV1 O3P P O1P 113.628 3.00 +FV1 O3P P O2P 113.628 3.00 +FV1 C1 P O1P 113.530 1.50 +FV1 C1 P O2P 113.530 1.50 +FV1 O1P P O2P 113.628 3.00 +FV1 O C1 P 115.894 3.00 +FV1 O C1 C2 59.637 1.50 +FV1 O C1 H1 114.508 1.85 +FV1 P C1 C2 118.169 3.00 +FV1 P C1 H1 114.090 3.00 +FV1 C2 C1 H1 115.154 2.10 +FV1 O C2 C1 59.637 1.50 +FV1 O C2 C3 117.320 3.00 +FV1 O C2 H2 114.535 1.67 +FV1 C1 C2 C3 120.201 3.00 +FV1 C1 C2 H2 115.154 2.10 +FV1 C3 C2 H2 114.654 3.00 +FV1 C2 C3 H3 109.581 1.50 +FV1 C2 C3 H3A 109.581 1.50 +FV1 C2 C3 H3B 109.581 1.50 +FV1 H3 C3 H3A 109.371 1.50 +FV1 H3 C3 H3B 109.371 1.50 +FV1 H3A C3 H3B 109.371 1.50 +FV1 O2 V O1 109.435 2.647 +FV1 O2 V O3 109.435 2.647 +FV1 O2 V O2P 109.435 2.647 +FV1 O1 V O3 109.435 2.647 +FV1 O1 V O2P 109.435 2.647 +FV1 O3 V O2P 109.435 2.647 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +FV1 sp3_sp3_1 P C1 O C2 60.000 10.0 3 +FV1 sp3_sp3_13 H2 C2 O C1 -60.000 10.0 3 +FV1 sp3_sp3_15 O C1 P O2P -60.000 10.0 3 +FV1 sp3_sp3_6 P C1 C2 C3 -60.000 10.0 3 +FV1 sp3_sp3_24 O C2 C3 H3A -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +FV1 chir_1 C1 P O C2 negative +FV1 chir_2 C2 O C1 C3 positive +FV1 chir_3 P O3P O2P O1P both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +FV1 ring-1 O NO +FV1 ring-1 C1 NO +FV1 ring-1 C2 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FV1 acedrg 290 "dictionary generator" +FV1 acedrg_database 12 "data source" +FV1 rdkit 2019.09.1 "Chemoinformatics tool" +FV1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FV1 servalcat 0.4.62 'optimization tool' diff --git a/f/FV2.cif b/f/FV2.cif new file mode 100644 index 0000000000..ce7bee3a94 --- /dev/null +++ b/f/FV2.cif @@ -0,0 +1,505 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +FV2 FV2 fv2 NON-POLYMER 1 1 '.' + +data_comp_FV2 +_chem_comp.id FV2 +_chem_comp.name "Mo8 cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo8 O30" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2018-07-31 +_chem_comp.pdbx_modified_date 2018-11-30 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 1247.502 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code FV2 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6GX4 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +FV2 O3 O1 O O 0 1 N N N N N N 45.833 35.107 31.117 O3 FV2 1 +FV2 O1 O2 O O 0 1 N N N N N N 43.810 35.479 33.444 O1 FV2 2 +FV2 O11 O3 O O 0 1 N N N N N N 47.080 30.503 31.547 O11 FV2 3 +FV2 O12 O4 O O 0 1 N N N N N N 46.337 30.952 34.391 O12 FV2 4 +FV2 O13 O5 O O 0 1 N N N N N N 42.421 29.747 28.242 O13 FV2 5 +FV2 O14 O6 O O 0 1 N N N N N N 44.151 30.535 26.572 O14 FV2 6 +FV2 O15 O7 O O 0 1 N N N N N N 42.548 32.350 27.040 O15 FV2 7 +FV2 O16 O8 O O 0 1 N N N N N N 48.022 30.539 29.200 O16 FV2 8 +FV2 O17 O9 O O 0 1 N N N N N N 46.733 32.304 26.240 O17 FV2 9 +FV2 O18 O10 O O 0 1 N N N N N N 49.960 30.820 31.816 O18 FV2 10 +FV2 O19 O11 O O 0 1 N N N N N N 47.794 28.218 29.954 O19 FV2 11 +FV2 O2 O12 O O 0 1 N N N N N N 43.139 34.921 30.662 O2 FV2 12 +FV2 O20 O13 O O 0 1 N N N N N N 48.182 32.358 27.828 O20 FV2 13 +FV2 O22 O14 O O 0 1 N N N N N N 45.500 32.205 28.512 O22 FV2 14 +FV2 O24 O15 O O 0 1 N N N N N N 42.808 32.980 32.546 O24 FV2 15 +FV2 O25 O16 O O 0 1 N N N N N N 44.437 30.367 29.969 O25 FV2 16 +FV2 O26 O17 O O 0 1 N N N N N N 47.772 32.692 32.314 O26 FV2 17 +FV2 O27 O18 O O 0 1 N N N N N N 46.670 36.341 33.058 O27 FV2 18 +FV2 O28 O19 O O 0 1 N N N N N N 45.933 29.328 27.891 O28 FV2 19 +FV2 O29 O20 O O 0 1 N N N N N N 47.961 30.085 26.232 O29 FV2 20 +FV2 O33 O21 O O 0 1 N N N N N N 48.263 34.975 33.992 O33 FV2 21 +FV2 O34 O22 O O 0 1 N N N N N N 49.812 32.788 29.896 O34 FV2 22 +FV2 O35 O23 O O 0 1 N N N N N N 47.265 32.895 30.224 O35 FV2 23 +FV2 O36 O24 O O 0 1 N N N N N N 45.669 28.172 30.688 O36 FV2 24 +FV2 O4 O25 O O 0 1 N N N N N N 45.800 33.627 33.150 O4 FV2 25 +FV2 O5 O26 O O 0 1 N N N N N N 44.908 32.590 31.264 O5 FV2 26 +FV2 O6 O27 O O 0 1 N N N N N N 42.458 32.351 29.457 O6 FV2 27 +FV2 O7 O28 O O 0 1 N N N N N N 44.304 30.613 32.583 O7 FV2 28 +FV2 O8 O29 O O 0 1 N N N N N N 41.963 30.400 31.869 O8 FV2 29 +FV2 O9 O30 O O 0 1 N N N N N N 48.726 35.404 31.120 O9 FV2 30 +FV2 MO1 MO1 MO MO 0 0 N N N N N N 44.221 34.335 32.069 MO1 FV2 31 +FV2 MO2 MO2 MO MO 0 0 N N N N N N 43.175 31.560 31.238 MO2 FV2 32 +FV2 MO3 MO3 MO MO 0 0 N N N N N N 47.356 34.734 32.397 MO3 FV2 33 +FV2 MO4 MO4 MO MO 0 0 N N N N N N 46.008 31.630 32.762 MO4 FV2 34 +FV2 MO5 MO5 MO MO 0 0 N N N N N N 43.612 31.116 28.206 MO5 FV2 35 +FV2 MO6 MO6 MO MO 0 0 N N N N N N 48.621 31.521 30.861 MO6 FV2 36 +FV2 MO7 MO7 MO MO 0 0 N N N N N N 46.400 29.629 29.920 MO7 FV2 37 +FV2 MO8 MO8 MO MO 0 0 N N N N N N 46.892 31.067 27.615 MO8 FV2 38 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +FV2 O3 MO1 SING N N 1 1.7 0.02 1.7 0.02 +FV2 O3 MO3 SING N N 2 1.7 0.02 1.7 0.02 +FV2 O1 MO1 SING N N 3 1.7 0.02 1.7 0.02 +FV2 O11 MO4 SING N N 4 1.7 0.02 1.7 0.02 +FV2 O11 MO6 SING N N 5 1.7 0.02 1.7 0.02 +FV2 O11 MO7 SING N N 6 1.7 0.02 1.7 0.02 +FV2 O12 MO4 SING N N 7 1.7 0.02 1.7 0.02 +FV2 O13 MO5 SING N N 8 1.7 0.02 1.7 0.02 +FV2 O14 MO5 SING N N 9 1.7 0.02 1.7 0.02 +FV2 O15 MO5 SING N N 10 1.7 0.02 1.7 0.02 +FV2 O16 MO6 SING N N 11 1.7 0.02 1.7 0.02 +FV2 O16 MO7 SING N N 12 1.7 0.02 1.7 0.02 +FV2 O16 MO8 SING N N 13 1.7 0.02 1.7 0.02 +FV2 O17 MO8 SING N N 14 1.7 0.02 1.7 0.02 +FV2 O18 MO6 SING N N 15 1.7 0.02 1.7 0.02 +FV2 O19 MO7 SING N N 16 1.7 0.02 1.7 0.02 +FV2 O2 MO1 SING N N 17 1.7 0.02 1.7 0.02 +FV2 O20 MO8 SING N N 18 1.7 0.02 1.7 0.02 +FV2 O22 MO5 SING N N 19 1.7 0.02 1.7 0.02 +FV2 O22 MO8 SING N N 20 1.7 0.02 1.7 0.02 +FV2 O24 MO1 SING N N 21 1.7 0.02 1.7 0.02 +FV2 O24 MO2 SING N N 22 1.7 0.02 1.7 0.02 +FV2 O25 MO2 SING N N 23 1.7 0.02 1.7 0.02 +FV2 O25 MO5 SING N N 24 1.7 0.02 1.7 0.02 +FV2 O25 MO7 SING N N 25 1.7 0.02 1.7 0.02 +FV2 O26 MO3 SING N N 26 1.7 0.02 1.7 0.02 +FV2 O26 MO4 SING N N 27 1.7 0.02 1.7 0.02 +FV2 O26 MO6 SING N N 28 1.7 0.02 1.7 0.02 +FV2 O27 MO3 SING N N 29 1.7 0.02 1.7 0.02 +FV2 O28 MO7 SING N N 30 1.7 0.02 1.7 0.02 +FV2 O28 MO8 SING N N 31 1.7 0.02 1.7 0.02 +FV2 O29 MO8 SING N N 32 1.7 0.02 1.7 0.02 +FV2 O33 MO3 SING N N 33 1.7 0.02 1.7 0.02 +FV2 O34 MO6 SING N N 34 1.7 0.02 1.7 0.02 +FV2 O35 MO6 SING N N 35 1.7 0.02 1.7 0.02 +FV2 O36 MO7 SING N N 36 1.7 0.02 1.7 0.02 +FV2 O4 MO1 SING N N 37 1.7 0.02 1.7 0.02 +FV2 O4 MO3 SING N N 38 1.7 0.02 1.7 0.02 +FV2 O4 MO4 SING N N 39 1.7 0.02 1.7 0.02 +FV2 O5 MO1 SING N N 40 1.7 0.02 1.7 0.02 +FV2 O5 MO2 SING N N 41 1.7 0.02 1.7 0.02 +FV2 O5 MO4 SING N N 42 1.7 0.02 1.7 0.02 +FV2 O6 MO2 SING N N 43 1.7 0.02 1.7 0.02 +FV2 O6 MO5 SING N N 44 1.7 0.02 1.7 0.02 +FV2 O7 MO2 SING N N 45 1.7 0.02 1.7 0.02 +FV2 O7 MO4 SING N N 46 1.7 0.02 1.7 0.02 +FV2 O8 MO2 SING N N 47 1.7 0.02 1.7 0.02 +FV2 O9 MO3 SING N N 48 1.7 0.02 1.7 0.02 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +FV2 InChI InChI 1.03 InChI=1S/8Mo.18H2O.12O/h;;;;;;;;18*1H2;;;;;;;;;;;;/q2*+1;2*+2;4*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-18 +FV2 InChIKey InChI 1.03 OYDJOMQLWBZCKT-UHFFFAOYSA-A +FV2 SMILES_CANONICAL CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]45O[Mo](O[Mo](O[Mo]1O2)O3)O[Mo](O4)O5 +FV2 SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]45O[Mo](O[Mo](O[Mo]1O2)O3)O[Mo](O4)O5 +FV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[O][Mo]12(O[Mo]3(O[Mo]456(O3[Mo]7(O1)(O2[Mo]8(O7[Mo]91(O4)(O8[Mo]2(O9[Mo](O15)(O2)(O6)([O])[O])([O])([O])[O])[O])([O])([O])[O])([O])[O])[O])([O])([O])[O])([O])[O]" +FV2 SMILES "OpenEye OEToolkits" 2.0.6 "[O][Mo]12(O[Mo]3(O[Mo]456(O3[Mo]7(O1)(O2[Mo]8(O7[Mo]91(O4)(O8[Mo]2(O9[Mo](O15)(O2)(O6)([O])[O])([O])([O])[O])[O])([O])([O])[O])([O])[O])[O])([O])([O])[O])([O])[O]" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +FV2 'Other modification' 2018-07-31 EBI +FV2 'Initial release' 2018-12-05 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +FV2 O3 O -2.129 0.731 1 +FV2 O1 O 0.869 -0.833 2 +FV2 O11 O -1.371 2.605 3 +FV2 O12 O -0.062 -0.687 4 +FV2 O13 O -0.694 -2.723 5 +FV2 O14 O -0.695 -2.723 6 +FV2 O15 O -0.689 -2.724 7 +FV2 O16 O -0.968 -1.621 8 +FV2 O17 O 1.053 -2.021 9 +FV2 O18 O 2.063 -0.900 10 +FV2 O19 O 0.245 -0.625 11 +FV2 O2 O 0.877 -0.839 12 +FV2 O20 O 1.228 -1.962 13 +FV2 O22 O -1.409 -0.300 14 +FV2 O24 O -2.041 1.622 15 +FV2 O25 O -0.266 2.535 16 +FV2 O26 O -1.647 2.342 17 +FV2 O27 O 2.656 0.249 18 +FV2 O28 O -1.772 1.111 19 +FV2 O29 O 1.237 -1.950 20 +FV2 O33 O 2.656 0.249 21 +FV2 O34 O 2.063 -0.900 22 +FV2 O35 O 2.124 -0.909 23 +FV2 O36 O 0.246 -0.625 24 +FV2 O4 O -1.757 2.172 25 +FV2 O5 O -0.364 0.281 26 +FV2 O6 O -0.977 0.185 27 +FV2 O7 O -1.618 0.335 28 +FV2 O8 O -1.954 -1.269 29 +FV2 O9 O 2.652 0.255 30 +FV2 MO1 Mo 0.774 1.451 31 +FV2 MO2 Mo -0.582 2.952 32 +FV2 MO3 Mo 0.480 0.465 33 +FV2 MO4 Mo 0.303 2.829 34 +FV2 MO5 Mo -1.037 2.920 35 +FV2 MO6 Mo 1.395 -0.150 36 +FV2 MO7 Mo -0.255 0.115 37 +FV2 MO8 Mo -0.631 -1.646 38 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +FV2 O3 MO1 SINGLE NONE 1 +FV2 O3 MO3 SINGLE NONE 2 +FV2 O1 MO1 SINGLE NONE 3 +FV2 O11 MO4 SINGLE NONE 4 +FV2 O11 MO6 SINGLE NONE 5 +FV2 O11 MO7 SINGLE NONE 6 +FV2 O12 MO4 SINGLE NONE 7 +FV2 O13 MO5 SINGLE NONE 8 +FV2 O14 MO5 SINGLE NONE 9 +FV2 O15 MO5 SINGLE NONE 10 +FV2 O16 MO6 SINGLE NONE 11 +FV2 O16 MO7 SINGLE NONE 12 +FV2 O16 MO8 SINGLE NONE 13 +FV2 O17 MO8 SINGLE NONE 14 +FV2 O18 MO6 SINGLE NONE 15 +FV2 O19 MO7 SINGLE NONE 16 +FV2 O2 MO1 SINGLE NONE 17 +FV2 O20 MO8 SINGLE NONE 18 +FV2 O22 MO5 SINGLE NONE 19 +FV2 O22 MO8 SINGLE NONE 20 +FV2 O24 MO1 SINGLE NONE 21 +FV2 O24 MO2 SINGLE NONE 22 +FV2 O25 MO2 SINGLE NONE 23 +FV2 O25 MO5 SINGLE NONE 24 +FV2 O25 MO7 SINGLE NONE 25 +FV2 O26 MO3 SINGLE NONE 26 +FV2 O26 MO4 SINGLE NONE 27 +FV2 O26 MO6 SINGLE NONE 28 +FV2 O27 MO3 SINGLE NONE 29 +FV2 O28 MO7 SINGLE NONE 30 +FV2 O28 MO8 SINGLE NONE 31 +FV2 O29 MO8 SINGLE NONE 32 +FV2 O33 MO3 SINGLE NONE 33 +FV2 O34 MO6 SINGLE NONE 34 +FV2 O35 MO6 SINGLE NONE 35 +FV2 O36 MO7 SINGLE NONE 36 +FV2 O4 MO1 SINGLE NONE 37 +FV2 O4 MO3 SINGLE NONE 38 +FV2 O4 MO4 SINGLE NONE 39 +FV2 O5 MO1 SINGLE NONE 40 +FV2 O5 MO2 SINGLE NONE 41 +FV2 O5 MO4 SINGLE NONE 42 +FV2 O6 MO2 SINGLE NONE 43 +FV2 O6 MO5 SINGLE NONE 44 +FV2 O7 MO2 SINGLE NONE 45 +FV2 O7 MO4 SINGLE NONE 46 +FV2 O8 MO2 SINGLE NONE 47 +FV2 O9 MO3 SINGLE NONE 48 + +_pdbe_chem_comp_substructure.comp_id FV2 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'O1[Mo-]2O[Mo-3]34[O+3]2[Mo-3]2[O+3]5[Mo-2]6O[Mo-2]78O[Mo-2]9%10(O[Mo-]1[O+3]39)O[Mo-4]5([O+3]24)([O+3]67)[O+3]8%10' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/8Mo.12O/q-4;2*-3;3*-2;2*-1;;;;;;;6*+3' +_pdbe_chem_comp_substructure.substructure_inchikeys NWFXCJACYXINGH-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +FV2 O3 S1 1 +FV2 O11 S1 1 +FV2 O16 S1 1 +FV2 O22 S1 1 +FV2 O24 S1 1 +FV2 O25 S1 1 +FV2 O26 S1 1 +FV2 O28 S1 1 +FV2 O4 S1 1 +FV2 O5 S1 1 +FV2 O6 S1 1 +FV2 O7 S1 1 +FV2 MO1 S1 1 +FV2 MO2 S1 1 +FV2 MO3 S1 1 +FV2 MO4 S1 1 +FV2 MO5 S1 1 +FV2 MO6 S1 1 +FV2 MO7 S1 1 +FV2 MO8 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id FV2 +_pdbe_chem_comp_rdkit_properties.exactmw 1263.091 +_pdbe_chem_comp_rdkit_properties.amw 1247.490 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 30 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 6 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 38 +_pdbe_chem_comp_rdkit_properties.NumAtoms 38 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 38 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 11 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 11 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 11 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 11 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 11 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 11 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 204.688 +_pdbe_chem_comp_rdkit_properties.tpsa 429.780 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.979 +_pdbe_chem_comp_rdkit_properties.CrippenMR 25.377 +_pdbe_chem_comp_rdkit_properties.chi0v 31.569 +_pdbe_chem_comp_rdkit_properties.chi1v 47.329 +_pdbe_chem_comp_rdkit_properties.chi2v 233.333 +_pdbe_chem_comp_rdkit_properties.chi3v 233.333 +_pdbe_chem_comp_rdkit_properties.chi4v 460.476 +_pdbe_chem_comp_rdkit_properties.chi0n 15.513 +_pdbe_chem_comp_rdkit_properties.chi1n 8.000 +_pdbe_chem_comp_rdkit_properties.chi2n 6.667 +_pdbe_chem_comp_rdkit_properties.chi3n 6.667 +_pdbe_chem_comp_rdkit_properties.chi4n 7.916 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.346 +_pdbe_chem_comp_rdkit_properties.kappa1 25.529 +_pdbe_chem_comp_rdkit_properties.kappa2 2.877 +_pdbe_chem_comp_rdkit_properties.kappa3 0.977 +_pdbe_chem_comp_rdkit_properties.Phi 1.933 + +_pdbe_chem_comp_external_mappings.comp_id FV2 +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id FV2 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +FV2 O3 MO1 O1 89.149 11.007 +FV2 O3 MO1 O2 89.149 11.007 +FV2 O3 MO1 O24 159.751 8.557 +FV2 O3 MO1 O4 89.149 11.007 +FV2 O3 MO1 O5 89.149 11.007 +FV2 O1 MO1 O2 89.149 11.007 +FV2 O1 MO1 O24 89.149 11.007 +FV2 O1 MO1 O4 89.149 11.007 +FV2 O1 MO1 O5 159.751 8.557 +FV2 O2 MO1 O24 89.149 11.007 +FV2 O2 MO1 O4 159.751 8.557 +FV2 O2 MO1 O5 89.149 11.007 +FV2 O24 MO1 O4 89.149 11.007 +FV2 O24 MO1 O5 89.149 11.007 +FV2 O4 MO1 O5 89.149 11.007 +FV2 O25 MO2 O6 89.157 10.995 +FV2 O25 MO2 O8 89.157 10.995 +FV2 O25 MO2 O7 89.157 10.995 +FV2 O25 MO2 O24 159.705 8.368 +FV2 O25 MO2 O5 89.157 10.995 +FV2 O6 MO2 O8 89.157 10.995 +FV2 O6 MO2 O7 159.759 8.501 +FV2 O6 MO2 O24 89.157 10.995 +FV2 O6 MO2 O5 89.157 10.995 +FV2 O8 MO2 O7 89.157 10.995 +FV2 O8 MO2 O24 89.157 10.995 +FV2 O8 MO2 O5 159.759 8.501 +FV2 O7 MO2 O24 89.157 10.995 +FV2 O7 MO2 O5 89.157 10.995 +FV2 O24 MO2 O5 89.157 10.995 +FV2 O3 MO3 O4 89.158 10.986 +FV2 O3 MO3 O26 89.158 10.986 +FV2 O3 MO3 O27 89.158 10.986 +FV2 O3 MO3 O33 159.847 8.682 +FV2 O3 MO3 O9 89.158 10.986 +FV2 O4 MO3 O26 89.158 10.986 +FV2 O4 MO3 O27 89.158 10.986 +FV2 O4 MO3 O33 89.158 10.986 +FV2 O4 MO3 O9 159.847 8.682 +FV2 O26 MO3 O27 159.847 8.682 +FV2 O26 MO3 O33 89.158 10.986 +FV2 O26 MO3 O9 89.158 10.986 +FV2 O27 MO3 O33 89.158 10.986 +FV2 O27 MO3 O9 89.158 10.986 +FV2 O33 MO3 O9 89.158 10.986 +FV2 O11 MO4 O12 89.15 11.024 +FV2 O11 MO4 O7 89.15 11.024 +FV2 O11 MO4 O4 159.723 8.575 +FV2 O11 MO4 O5 89.15 11.024 +FV2 O11 MO4 O26 89.15 11.024 +FV2 O12 MO4 O7 89.15 11.024 +FV2 O12 MO4 O4 89.15 11.024 +FV2 O12 MO4 O5 159.792 8.739 +FV2 O12 MO4 O26 89.15 11.024 +FV2 O7 MO4 O4 89.15 11.024 +FV2 O7 MO4 O5 89.15 11.024 +FV2 O7 MO4 O26 159.723 8.575 +FV2 O4 MO4 O5 89.15 11.024 +FV2 O4 MO4 O26 89.15 11.024 +FV2 O5 MO4 O26 89.15 11.024 +FV2 O13 MO5 O14 89.153 11.042 +FV2 O13 MO5 O25 89.153 11.042 +FV2 O13 MO5 O15 89.153 11.042 +FV2 O13 MO5 O22 159.731 8.698 +FV2 O13 MO5 O6 89.153 11.042 +FV2 O14 MO5 O25 89.153 11.042 +FV2 O14 MO5 O15 89.153 11.042 +FV2 O14 MO5 O22 89.153 11.042 +FV2 O14 MO5 O6 159.731 8.698 +FV2 O25 MO5 O15 159.663 8.534 +FV2 O25 MO5 O22 89.153 11.042 +FV2 O25 MO5 O6 89.153 11.042 +FV2 O15 MO5 O22 89.153 11.042 +FV2 O15 MO5 O6 89.153 11.042 +FV2 O22 MO5 O6 89.153 11.042 +FV2 O16 MO6 O34 89.156 10.976 +FV2 O16 MO6 O35 89.156 10.976 +FV2 O16 MO6 O11 89.156 10.976 +FV2 O16 MO6 O18 89.156 10.976 +FV2 O16 MO6 O26 159.834 8.574 +FV2 O34 MO6 O35 89.156 10.976 +FV2 O34 MO6 O11 159.834 8.574 +FV2 O34 MO6 O18 89.156 10.976 +FV2 O34 MO6 O26 89.156 10.976 +FV2 O35 MO6 O11 89.156 10.976 +FV2 O35 MO6 O18 159.834 8.574 +FV2 O35 MO6 O26 89.156 10.976 +FV2 O11 MO6 O18 89.156 10.976 +FV2 O11 MO6 O26 89.156 10.976 +FV2 O18 MO6 O26 89.156 10.976 +FV2 O16 MO7 O19 89.161 10.991 +FV2 O16 MO7 O25 89.161 10.991 +FV2 O16 MO7 O28 89.161 10.991 +FV2 O16 MO7 O11 89.161 10.991 +FV2 O16 MO7 O36 159.778 8.558 +FV2 O19 MO7 O25 159.778 8.558 +FV2 O19 MO7 O28 89.161 10.991 +FV2 O19 MO7 O11 89.161 10.991 +FV2 O19 MO7 O36 89.161 10.991 +FV2 O25 MO7 O28 89.161 10.991 +FV2 O25 MO7 O11 89.161 10.991 +FV2 O25 MO7 O36 89.161 10.991 +FV2 O28 MO7 O11 159.778 8.558 +FV2 O28 MO7 O36 89.161 10.991 +FV2 O11 MO7 O36 89.161 10.991 +FV2 O16 MO8 O28 89.157 10.994 +FV2 O16 MO8 O29 89.157 10.994 +FV2 O16 MO8 O17 159.8 8.614 +FV2 O16 MO8 O22 89.157 10.994 +FV2 O16 MO8 O20 89.157 10.994 +FV2 O28 MO8 O29 89.157 10.994 +FV2 O28 MO8 O17 89.157 10.994 +FV2 O28 MO8 O22 89.157 10.994 +FV2 O28 MO8 O20 159.74 8.467 +FV2 O29 MO8 O17 89.157 10.994 +FV2 O29 MO8 O22 159.8 8.614 +FV2 O29 MO8 O20 89.157 10.994 +FV2 O17 MO8 O22 89.157 10.994 +FV2 O17 MO8 O20 89.157 10.994 +FV2 O22 MO8 O20 89.157 10.994 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +FV2 servalcat 0.4.62 'optimization tool' diff --git a/g/G9R.cif b/g/G9R.cif new file mode 100644 index 0000000000..b601dac339 --- /dev/null +++ b/g/G9R.cif @@ -0,0 +1,963 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +G9R G9R "CHLOROPHYLL D ISOMER" NON-POLYMER 134 64 . + +data_comp_G9R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +G9R MG MG MG MG 2.00 139.987 219.861 166.212 +G9R CHA CHA C CR5 0 138.703 216.763 167.120 +G9R CHB CHB C C1 0 140.088 220.676 169.511 +G9R CHC CHC C C1 0 141.145 222.886 165.287 +G9R CHD CHD C C1 0 140.068 218.836 162.836 +G9R NA NA N NRD5 0 139.431 218.862 168.020 +G9R C1A C1A C CR5 0 138.872 217.612 168.209 +G9R C2A C2A C CH1 0 138.436 217.378 169.649 +G9R C3A C3A C CH1 0 138.413 218.849 170.179 +G9R C4A C4A C CR5 0 139.379 219.507 169.203 +G9R CMA CMA C CH3 0 137.022 219.490 170.177 +G9R CAA CAA C CH2 0 139.339 216.432 170.475 +G9R CBA CBA C CH2 0 138.615 215.584 171.524 +G9R CGA CGA C C 0 139.506 215.031 172.598 +G9R O1A O1A O O 0 139.708 215.557 173.668 +G9R O2A O2A O O 0 140.041 213.843 172.239 +G9R NB NB N NRD5 -1 140.497 221.577 167.266 +G9R C1B C1B C CR5 0 140.655 221.658 168.611 +G9R C2B C2B C CR5 0 141.421 222.777 168.918 +G9R C3B C3B C CR5 0 141.729 223.436 167.688 +G9R C4B C4B C CR5 0 141.127 222.672 166.690 +G9R CMB CMB C CH3 0 141.846 223.230 170.288 +G9R CAB CAB C C1 0 142.519 224.651 167.582 +G9R NC NC N NRD5 0 140.558 220.714 164.342 +G9R C1C C1C C CR5 0 140.911 222.022 164.194 +G9R C2C C2C C CR5 0 141.004 222.307 162.848 +G9R C3C C3C C CR5 0 140.701 221.165 162.157 +G9R C4C C4C C CR5 0 140.441 220.178 163.087 +G9R CMC CMC C CH3 0 141.350 223.630 162.214 +G9R CAC CAC C CH2 0 140.663 221.003 160.657 +G9R CBC CBC C CH3 0 139.269 221.200 160.077 +G9R ND ND N NRD5 -1 139.574 218.179 165.103 +G9R C1D C1D C CR5 0 139.550 217.917 163.749 +G9R C2D C2D C CR5 0 138.910 216.675 163.532 +G9R C3D C3D C CR55 0 138.562 216.177 164.815 +G9R C4D C4D C CR55 0 138.987 217.114 165.744 +G9R CMD CMD C CH3 0 138.642 215.980 162.238 +G9R CAD CAD C CR5 0 137.932 215.066 165.535 +G9R OBD OBD O O 0 137.326 214.089 165.118 +G9R CBD CBD C CH1 0 138.170 215.338 167.072 +G9R CGD CGD C C 0 139.173 214.306 167.561 +G9R O1D O1D O O 0 140.294 214.211 167.141 +G9R O2D O2D O O 0 138.676 213.536 168.542 +G9R CED CED C CH3 0 138.392 212.147 168.225 +G9R C1 C1 C CH2 0 141.472 213.607 172.322 +G9R C2 C2 C C1 0 141.935 212.823 171.131 +G9R C3 C3 C C 0 142.597 211.657 171.071 +G9R C4 C4 C CH3 0 142.703 210.601 172.151 +G9R C5 C5 C CH2 0 143.403 211.360 169.817 +G9R C6 C6 C CH2 0 142.602 210.775 168.642 +G9R C7 C7 C CH2 0 143.178 210.996 167.221 +G9R C8 C8 C CH1 0 144.045 209.827 166.643 +G9R C9 C9 C CH3 0 145.406 210.336 166.114 +G9R C10 C10 C CH2 0 143.325 208.918 165.588 +G9R C11 C11 C CH2 0 143.318 207.404 165.886 +G9R C12 C12 C CH2 0 142.027 206.848 166.515 +G9R C13 C13 C CH1 0 142.023 205.309 166.772 +G9R C14 C14 C CH3 0 140.639 204.669 166.473 +G9R C15 C15 C CH2 0 142.641 204.838 168.128 +G9R C16 C16 C CH2 0 141.815 205.093 169.411 +G9R C17 C17 C CH2 0 142.609 205.110 170.729 +G9R C18 C18 C CH1 0 141.772 205.178 172.031 +G9R C19 C19 C CH3 0 141.782 206.575 172.683 +G9R C20 C20 C CH3 0 142.167 204.089 173.049 +G9R OBB OBB O O 0 142.842 225.210 166.555 +G9R H1 H1 H H 0 140.152 220.888 170.428 +G9R H2 H2 H H 0 141.416 223.761 165.054 +G9R H3 H3 H H 0 140.098 218.538 161.938 +G9R H14 H14 H H 0 137.520 216.991 169.631 +G9R H70 H70 H H 0 138.750 218.936 171.111 +G9R H4 H4 H H 0 137.079 220.402 170.517 +G9R H5 H5 H H 0 136.418 218.976 170.746 +G9R H6 H6 H H 0 136.667 219.511 169.268 +G9R H7 H7 H H 0 140.035 216.966 170.928 +G9R H8 H8 H H 0 139.801 215.827 169.855 +G9R H9 H9 H H 0 138.166 214.838 171.071 +G9R H10 H10 H H 0 137.917 216.128 171.952 +G9R H11 H11 H H 0 142.751 223.578 170.254 +G9R H12 H12 H H 0 141.821 222.484 170.908 +G9R H13 H13 H H 0 141.246 223.926 170.601 +G9R H15 H15 H H 0 142.821 225.041 168.383 +G9R H16 H16 H H 0 142.011 223.498 161.515 +G9R H17 H17 H H 0 141.716 224.238 162.874 +G9R H18 H18 H H 0 140.550 224.023 161.827 +G9R H19 H19 H H 0 140.979 220.101 160.421 +G9R H20 H20 H H 0 141.278 221.645 160.235 +G9R H21 H21 H H 0 139.302 221.101 159.108 +G9R H22 H22 H H 0 138.945 222.092 160.301 +G9R H23 H23 H H 0 138.664 220.533 160.449 +G9R H24 H24 H H 0 138.588 215.022 162.389 +G9R H25 H25 H H 0 139.362 216.169 161.613 +G9R H26 H26 H H 0 137.801 216.297 161.867 +G9R H27 H27 H H 0 137.330 215.277 167.602 +G9R H28 H28 H H 0 137.736 212.106 167.511 +G9R H29 H29 H H 0 138.040 211.703 169.014 +G9R H30 H30 H H 0 139.210 211.706 167.943 +G9R H31 H31 H H 0 141.670 213.123 173.151 +G9R H32 H32 H H 0 141.946 214.468 172.347 +G9R H33 H33 H H 0 141.805 213.277 170.313 +G9R H34 H34 H H 0 142.063 210.778 172.856 +G9R H35 H35 H H 0 143.598 210.608 172.524 +G9R H36 H36 H H 0 142.521 209.726 171.775 +G9R H37 H37 H H 0 144.121 210.733 170.036 +G9R H38 H38 H H 0 143.828 212.189 169.521 +G9R H39 H39 H H 0 141.703 211.168 168.670 +G9R H40 H40 H H 0 142.493 209.811 168.802 +G9R H41 H41 H H 0 143.717 211.818 167.230 +G9R H42 H42 H H 0 142.423 211.163 166.615 +G9R H43 H43 H H 0 144.253 209.244 167.420 +G9R H44 H44 H H 0 145.943 209.584 165.809 +G9R H45 H45 H H 0 145.882 210.800 166.823 +G9R H46 H46 H H 0 145.261 210.947 165.371 +G9R H47 H47 H H 0 143.752 209.047 164.713 +G9R H48 H48 H H 0 142.393 209.216 165.492 +G9R H49 H49 H H 0 144.073 207.185 166.476 +G9R H50 H50 H H 0 143.475 206.930 165.040 +G9R H51 H51 H H 0 141.278 207.076 165.919 +G9R H52 H52 H H 0 141.873 207.315 167.365 +G9R H53 H53 H H 0 142.652 204.932 166.100 +G9R H54 H54 H H 0 140.667 203.716 166.664 +G9R H55 H55 H H 0 140.417 204.799 165.536 +G9R H56 H56 H H 0 139.955 205.087 167.024 +G9R H57 H57 H H 0 143.514 205.276 168.231 +G9R H58 H58 H H 0 142.810 203.872 168.066 +G9R H59 H59 H H 0 141.126 204.396 169.476 +G9R H60 H60 H H 0 141.348 205.953 169.325 +G9R H61 H61 H H 0 143.219 205.880 170.703 +G9R H62 H62 H H 0 143.169 204.303 170.753 +G9R H63 H63 H H 0 140.827 204.993 171.786 +G9R H64 H64 H H 0 141.213 206.575 173.473 +G9R H65 H65 H H 0 141.446 207.232 172.049 +G9R H66 H66 H H 0 142.690 206.811 172.939 +G9R H67 H67 H H 0 143.092 204.215 173.323 +G9R H68 H68 H H 0 142.071 203.212 172.641 +G9R H69 H69 H H 0 141.590 204.142 173.831 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G9R CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +G9R CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +G9R CHC C(C[5a]C[5a]N[5a])2(H) +G9R CHD C(C[5a]C[5a]N[5a])2(H) +G9R NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +G9R C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +G9R C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +G9R C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +G9R C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +G9R CMA C(C[5]C[5]2H)(H)3 +G9R CAA C(C[5]C[5]2H)(CCHH)(H)2 +G9R CBA C(CC[5]HH)(COO)(H)2 +G9R CGA C(CCHH)(OC)(O) +G9R O1A O(CCO) +G9R O2A O(CCHH)(CCO) +G9R NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +G9R C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +G9R C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +G9R C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +G9R C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G9R CMB C(C[5a]C[5a]2)(H)3 +G9R CAB C(C[5a]C[5a]2)(H)(O) +G9R NC N[5a](C[5a]C[5a]C)2{2|C<4>} +G9R C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G9R C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +G9R C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +G9R C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G9R CMC C(C[5a]C[5a]2)(H)3 +G9R CAC C(C[5a]C[5a]2)(CH3)(H)2 +G9R CBC C(CC[5a]HH)(H)3 +G9R ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +G9R C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +G9R C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +G9R C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +G9R C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +G9R CMD C(C[5a]C[5,5a]C[5a])(H)3 +G9R CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +G9R OBD O(C[5]C[5,5a]C[5]) +G9R CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +G9R CGD C(C[5]C[5]2H)(OC)(O) +G9R O1D O(CC[5]O) +G9R O2D O(CC[5]O)(CH3) +G9R CED C(OC)(H)3 +G9R C1 C(CCH)(OC)(H)2 +G9R C2 C(CHHO)(CCC)(H) +G9R C3 C(CCHH)(CH3)(CCH) +G9R C4 C(CCC)(H)3 +G9R C5 C(CCHH)(CCC)(H)2 +G9R C6 C(CCHH)2(H)2 +G9R C7 C(CCCH)(CCHH)(H)2 +G9R C8 C(CCHH)2(CH3)(H) +G9R C9 C(CCCH)(H)3 +G9R C10 C(CCCH)(CCHH)(H)2 +G9R C11 C(CCHH)2(H)2 +G9R C12 C(CCCH)(CCHH)(H)2 +G9R C13 C(CCHH)2(CH3)(H) +G9R C14 C(CCCH)(H)3 +G9R C15 C(CCCH)(CCHH)(H)2 +G9R C16 C(CCHH)2(H)2 +G9R C17 C(CCCH)(CCHH)(H)2 +G9R C18 C(CCHH)(CH3)2(H) +G9R C19 C(CCCH)(H)3 +G9R C20 C(CCCH)(H)3 +G9R OBB O(CC[5a]H) +G9R H1 H(CC[5a]C[5]) +G9R H2 H(CC[5a]2) +G9R H3 H(CC[5a]2) +G9R H14 H(C[5]C[5]2C) +G9R H70 H(C[5]C[5]2C) +G9R H4 H(CC[5]HH) +G9R H5 H(CC[5]HH) +G9R H6 H(CC[5]HH) +G9R H7 H(CC[5]CH) +G9R H8 H(CC[5]CH) +G9R H9 H(CCCH) +G9R H10 H(CCCH) +G9R H11 H(CC[5a]HH) +G9R H12 H(CC[5a]HH) +G9R H13 H(CC[5a]HH) +G9R H15 H(CC[5a]O) +G9R H16 H(CC[5a]HH) +G9R H17 H(CC[5a]HH) +G9R H18 H(CC[5a]HH) +G9R H19 H(CC[5a]CH) +G9R H20 H(CC[5a]CH) +G9R H21 H(CCHH) +G9R H22 H(CCHH) +G9R H23 H(CCHH) +G9R H24 H(CC[5a]HH) +G9R H25 H(CC[5a]HH) +G9R H26 H(CC[5a]HH) +G9R H27 H(C[5]C[5]2C) +G9R H28 H(CHHO) +G9R H29 H(CHHO) +G9R H30 H(CHHO) +G9R H31 H(CCHO) +G9R H32 H(CCHO) +G9R H33 H(CCC) +G9R H34 H(CCHH) +G9R H35 H(CCHH) +G9R H36 H(CCHH) +G9R H37 H(CCCH) +G9R H38 H(CCCH) +G9R H39 H(CCCH) +G9R H40 H(CCCH) +G9R H41 H(CCCH) +G9R H42 H(CCCH) +G9R H43 H(CC3) +G9R H44 H(CCHH) +G9R H45 H(CCHH) +G9R H46 H(CCHH) +G9R H47 H(CCCH) +G9R H48 H(CCCH) +G9R H49 H(CCCH) +G9R H50 H(CCCH) +G9R H51 H(CCCH) +G9R H52 H(CCCH) +G9R H53 H(CC3) +G9R H54 H(CCHH) +G9R H55 H(CCHH) +G9R H56 H(CCHH) +G9R H57 H(CCCH) +G9R H58 H(CCCH) +G9R H59 H(CCCH) +G9R H60 H(CCCH) +G9R H61 H(CCCH) +G9R H62 H(CCCH) +G9R H63 H(CC3) +G9R H64 H(CCHH) +G9R H65 H(CCHH) +G9R H66 H(CCHH) +G9R H67 H(CCHH) +G9R H68 H(CCHH) +G9R H69 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +G9R MG NA SING n 2.08 0.04 2.08 0.04 +G9R MG NB SING n 2.08 0.04 2.08 0.04 +G9R MG NC SING n 2.08 0.04 2.08 0.04 +G9R MG ND SING n 2.08 0.04 2.08 0.04 +G9R CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 +G9R CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 +G9R CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 +G9R CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +G9R CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 +G9R CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +G9R CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +G9R CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +G9R CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +G9R NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 +G9R NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 +G9R C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +G9R C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +G9R C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +G9R C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +G9R C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +G9R CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +G9R CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +G9R CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +G9R CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +G9R O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +G9R NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +G9R NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +G9R C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +G9R C2B C3B SINGLE y 1.413 0.0200 1.413 0.0200 +G9R C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +G9R C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +G9R C3B CAB SINGLE n 1.443 0.0123 1.443 0.0123 +G9R CAB OBB DOUBLE n 1.213 0.0100 1.213 0.0100 +G9R NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +G9R NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +G9R C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +G9R C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +G9R C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +G9R C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +G9R C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +G9R CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +G9R ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +G9R ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +G9R C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +G9R C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +G9R C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +G9R C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +G9R C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +G9R CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +G9R CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +G9R CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +G9R CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +G9R CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +G9R O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +G9R C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +G9R C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +G9R C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +G9R C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +G9R C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +G9R C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +G9R C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +G9R C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +G9R C8 C10 SINGLE n 1.516 0.0200 1.516 0.0200 +G9R C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +G9R C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +G9R C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +G9R C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +G9R C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +G9R C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +G9R C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +G9R C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +G9R C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +G9R C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +G9R CHB H1 SINGLE n 1.085 0.0150 0.944 0.0100 +G9R CHC H2 SINGLE n 1.085 0.0150 0.948 0.0107 +G9R CHD H3 SINGLE n 1.085 0.0150 0.948 0.0107 +G9R C2A H14 SINGLE n 1.092 0.0100 0.992 0.0161 +G9R C3A H70 SINGLE n 1.092 0.0100 0.994 0.0103 +G9R CMA H4 SINGLE n 1.092 0.0100 0.975 0.0200 +G9R CMA H5 SINGLE n 1.092 0.0100 0.975 0.0200 +G9R CMA H6 SINGLE n 1.092 0.0100 0.975 0.0200 +G9R CAA H7 SINGLE n 1.092 0.0100 0.985 0.0191 +G9R CAA H8 SINGLE n 1.092 0.0100 0.985 0.0191 +G9R CBA H9 SINGLE n 1.092 0.0100 0.981 0.0172 +G9R CBA H10 SINGLE n 1.092 0.0100 0.981 0.0172 +G9R CMB H11 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CAB H15 SINGLE n 1.085 0.0150 0.944 0.0188 +G9R CMC H16 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CMC H17 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CMC H18 SINGLE n 1.092 0.0100 0.971 0.0135 +G9R CAC H19 SINGLE n 1.092 0.0100 0.985 0.0107 +G9R CAC H20 SINGLE n 1.092 0.0100 0.985 0.0107 +G9R CBC H21 SINGLE n 1.092 0.0100 0.975 0.0134 +G9R CBC H22 SINGLE n 1.092 0.0100 0.975 0.0134 +G9R CBC H23 SINGLE n 1.092 0.0100 0.975 0.0134 +G9R CMD H24 SINGLE n 1.092 0.0100 0.972 0.0113 +G9R CMD H25 SINGLE n 1.092 0.0100 0.972 0.0113 +G9R CMD H26 SINGLE n 1.092 0.0100 0.972 0.0113 +G9R CBD H27 SINGLE n 1.092 0.0100 0.995 0.0100 +G9R CED H28 SINGLE n 1.092 0.0100 0.971 0.0163 +G9R CED H29 SINGLE n 1.092 0.0100 0.971 0.0163 +G9R CED H30 SINGLE n 1.092 0.0100 0.971 0.0163 +G9R C1 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +G9R C1 H32 SINGLE n 1.092 0.0100 0.982 0.0200 +G9R C2 H33 SINGLE n 1.085 0.0150 0.943 0.0155 +G9R C4 H34 SINGLE n 1.092 0.0100 0.969 0.0191 +G9R C4 H35 SINGLE n 1.092 0.0100 0.969 0.0191 +G9R C4 H36 SINGLE n 1.092 0.0100 0.969 0.0191 +G9R C5 H37 SINGLE n 1.092 0.0100 0.977 0.0121 +G9R C5 H38 SINGLE n 1.092 0.0100 0.977 0.0121 +G9R C6 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +G9R C6 H40 SINGLE n 1.092 0.0100 0.982 0.0161 +G9R C7 H41 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C7 H42 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C8 H43 SINGLE n 1.092 0.0100 0.994 0.0103 +G9R C9 H44 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C9 H45 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C9 H46 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C10 H47 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C10 H48 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C11 H49 SINGLE n 1.092 0.0100 0.982 0.0163 +G9R C11 H50 SINGLE n 1.092 0.0100 0.982 0.0163 +G9R C12 H51 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C12 H52 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C13 H53 SINGLE n 1.092 0.0100 0.994 0.0103 +G9R C14 H54 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C14 H55 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C14 H56 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C15 H57 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C15 H58 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C16 H59 SINGLE n 1.092 0.0100 0.982 0.0163 +G9R C16 H60 SINGLE n 1.092 0.0100 0.982 0.0163 +G9R C17 H61 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C17 H62 SINGLE n 1.092 0.0100 0.982 0.0111 +G9R C18 H63 SINGLE n 1.092 0.0100 0.992 0.0164 +G9R C19 H64 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C19 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C19 H66 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C20 H67 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C20 H68 SINGLE n 1.092 0.0100 0.972 0.0156 +G9R C20 H69 SINGLE n 1.092 0.0100 0.972 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +G9R C1A CHA C4D 128.223 3.00 +G9R C1A CHA CBD 126.054 1.50 +G9R C4D CHA CBD 105.724 1.50 +G9R C4A CHB C1B 126.280 3.00 +G9R C4A CHB H1 116.721 1.50 +G9R C1B CHB H1 116.999 3.00 +G9R C4B CHC C1C 124.237 3.00 +G9R C4B CHC H2 117.882 3.00 +G9R C1C CHC H2 117.882 3.00 +G9R C4C CHD C1D 124.237 3.00 +G9R C4C CHD H3 117.882 3.00 +G9R C1D CHD H3 117.882 3.00 +G9R C1A NA C4A 108.091 1.50 +G9R CHA C1A NA 120.852 1.50 +G9R CHA C1A C2A 125.976 1.50 +G9R NA C1A C2A 113.172 1.50 +G9R C1A C2A C3A 101.706 1.50 +G9R C1A C2A CAA 112.476 3.00 +G9R C1A C2A H14 110.823 3.00 +G9R C3A C2A CAA 112.326 3.00 +G9R C3A C2A H14 110.493 3.00 +G9R CAA C2A H14 108.352 2.14 +G9R C2A C3A C4A 101.953 1.50 +G9R C2A C3A CMA 112.414 1.50 +G9R C2A C3A H70 110.907 3.00 +G9R C4A C3A CMA 112.951 1.50 +G9R C4A C3A H70 110.632 3.00 +G9R CMA C3A H70 106.927 3.00 +G9R CHB C4A NA 124.242 1.50 +G9R CHB C4A C3A 122.183 2.05 +G9R NA C4A C3A 113.574 1.50 +G9R C3A CMA H4 109.886 1.50 +G9R C3A CMA H5 109.886 1.50 +G9R C3A CMA H6 109.886 1.50 +G9R H4 CMA H5 109.374 2.18 +G9R H4 CMA H6 109.374 2.18 +G9R H5 CMA H6 109.374 2.18 +G9R C2A CAA CBA 114.776 1.50 +G9R C2A CAA H7 108.647 1.50 +G9R C2A CAA H8 108.647 1.50 +G9R CBA CAA H7 108.901 1.50 +G9R CBA CAA H8 108.901 1.50 +G9R H7 CAA H8 107.711 1.50 +G9R CAA CBA CGA 112.753 3.00 +G9R CAA CBA H9 108.907 1.50 +G9R CAA CBA H10 108.907 1.50 +G9R CGA CBA H9 108.908 1.50 +G9R CGA CBA H10 108.908 1.50 +G9R H9 CBA H10 107.539 1.50 +G9R CBA CGA O1A 125.336 1.50 +G9R CBA CGA O2A 111.652 1.50 +G9R O1A CGA O2A 123.012 1.56 +G9R CGA O2A C1 116.186 3.00 +G9R C1B NB C4B 105.796 3.00 +G9R CHB C1B NB 122.477 3.00 +G9R CHB C1B C2B 128.232 3.00 +G9R NB C1B C2B 109.291 1.50 +G9R C1B C2B C3B 108.186 3.00 +G9R C1B C2B CMB 126.778 1.50 +G9R C3B C2B CMB 125.036 3.00 +G9R C2B C3B C4B 107.432 3.00 +G9R C2B C3B CAB 124.148 3.00 +G9R C4B C3B CAB 128.419 3.00 +G9R CHC C4B NB 121.757 3.00 +G9R CHC C4B C3B 128.949 3.00 +G9R NB C4B C3B 109.294 2.29 +G9R C2B CMB H11 109.572 1.50 +G9R C2B CMB H12 109.572 1.50 +G9R C2B CMB H13 109.572 1.50 +G9R H11 CMB H12 109.322 1.87 +G9R H11 CMB H13 109.322 1.87 +G9R H12 CMB H13 109.322 1.87 +G9R C3B CAB OBB 125.241 2.01 +G9R C3B CAB H15 117.196 1.50 +G9R OBB CAB H15 117.560 1.50 +G9R C1C NC C4C 105.249 3.00 +G9R CHC C1C NC 122.751 3.00 +G9R CHC C1C C2C 128.506 3.00 +G9R NC C1C C2C 108.743 1.50 +G9R C1C C2C C3C 108.632 3.00 +G9R C1C C2C CMC 126.624 1.50 +G9R C3C C2C CMC 124.744 3.00 +G9R C2C C3C C4C 108.632 3.00 +G9R C2C C3C CAC 125.891 1.50 +G9R C4C C3C CAC 125.476 3.00 +G9R CHD C4C NC 122.751 3.00 +G9R CHD C4C C3C 128.506 3.00 +G9R NC C4C C3C 108.743 1.50 +G9R C2C CMC H16 109.572 1.50 +G9R C2C CMC H17 109.572 1.50 +G9R C2C CMC H18 109.572 1.50 +G9R H16 CMC H17 109.322 1.87 +G9R H16 CMC H18 109.322 1.87 +G9R H17 CMC H18 109.322 1.87 +G9R C3C CAC CBC 112.705 1.50 +G9R C3C CAC H19 109.068 1.50 +G9R C3C CAC H20 109.068 1.50 +G9R CBC CAC H19 108.996 1.50 +G9R CBC CAC H20 108.996 1.50 +G9R H19 CAC H20 107.849 1.50 +G9R CAC CBC H21 109.532 1.50 +G9R CAC CBC H22 109.532 1.50 +G9R CAC CBC H23 109.532 1.50 +G9R H21 CBC H22 109.323 2.47 +G9R H21 CBC H23 109.323 2.47 +G9R H22 CBC H23 109.323 2.47 +G9R C1D ND C4D 106.332 3.00 +G9R CHD C1D ND 122.578 3.00 +G9R CHD C1D C2D 128.332 3.00 +G9R ND C1D C2D 109.090 1.50 +G9R C1D C2D C3D 107.688 3.00 +G9R C1D C2D CMD 126.278 3.00 +G9R C3D C2D CMD 126.034 2.54 +G9R C2D C3D C4D 108.166 3.00 +G9R C2D C3D CAD 143.238 2.44 +G9R C4D C3D CAD 108.596 3.00 +G9R CHA C4D ND 138.344 3.00 +G9R CHA C4D C3D 112.932 3.00 +G9R ND C4D C3D 108.723 3.00 +G9R C2D CMD H24 109.553 1.50 +G9R C2D CMD H25 109.553 1.50 +G9R C2D CMD H26 109.553 1.50 +G9R H24 CMD H25 109.464 1.50 +G9R H24 CMD H26 109.464 1.50 +G9R H25 CMD H26 109.464 1.50 +G9R C3D CAD OBD 130.496 1.50 +G9R C3D CAD CBD 106.575 1.50 +G9R OBD CAD CBD 122.928 1.50 +G9R CHA CBD CAD 104.366 1.50 +G9R CHA CBD CGD 112.379 1.50 +G9R CHA CBD H27 109.659 1.50 +G9R CAD CBD CGD 108.936 3.00 +G9R CAD CBD H27 112.478 3.00 +G9R CGD CBD H27 108.997 2.84 +G9R CBD CGD O1D 124.250 1.50 +G9R CBD CGD O2D 112.094 1.50 +G9R O1D CGD O2D 123.655 1.75 +G9R CGD O2D CED 116.110 1.50 +G9R O2D CED H28 109.385 1.50 +G9R O2D CED H29 109.385 1.50 +G9R O2D CED H30 109.385 1.50 +G9R H28 CED H29 109.526 2.98 +G9R H28 CED H30 109.526 2.98 +G9R H29 CED H30 109.526 2.98 +G9R O2A C1 C2 109.743 3.00 +G9R O2A C1 H31 109.337 1.50 +G9R O2A C1 H32 109.337 1.50 +G9R C2 C1 H31 109.744 1.70 +G9R C2 C1 H32 109.744 1.70 +G9R H31 C1 H32 108.530 1.50 +G9R C1 C2 C3 126.687 1.50 +G9R C1 C2 H33 116.859 3.00 +G9R C3 C2 H33 116.454 1.50 +G9R C2 C3 C4 123.136 3.00 +G9R C2 C3 C5 121.464 3.00 +G9R C4 C3 C5 115.400 1.50 +G9R C3 C4 H34 109.593 1.50 +G9R C3 C4 H35 109.593 1.50 +G9R C3 C4 H36 109.593 1.50 +G9R H34 C4 H35 109.310 2.16 +G9R H34 C4 H36 109.310 2.16 +G9R H35 C4 H36 109.310 2.16 +G9R C3 C5 C6 113.665 2.18 +G9R C3 C5 H37 108.787 1.50 +G9R C3 C5 H38 108.787 1.50 +G9R C6 C5 H37 108.443 1.50 +G9R C6 C5 H38 108.443 1.50 +G9R H37 C5 H38 107.670 1.50 +G9R C5 C6 C7 113.945 2.56 +G9R C5 C6 H39 108.455 2.25 +G9R C5 C6 H40 108.455 2.25 +G9R C7 C6 H39 108.686 1.50 +G9R C7 C6 H40 108.686 1.50 +G9R H39 C6 H40 107.566 1.82 +G9R C6 C7 C8 113.555 1.50 +G9R C6 C7 H41 108.411 1.50 +G9R C6 C7 H42 108.411 1.50 +G9R C8 C7 H41 108.535 1.50 +G9R C8 C7 H42 108.535 1.50 +G9R H41 C7 H42 107.516 1.50 +G9R C7 C8 C9 111.582 1.50 +G9R C7 C8 C10 112.181 3.00 +G9R C7 C8 H43 106.964 2.50 +G9R C9 C8 C10 111.582 1.50 +G9R C9 C8 H43 108.047 1.59 +G9R C10 C8 H43 106.964 2.50 +G9R C8 C9 H44 109.709 1.50 +G9R C8 C9 H45 109.709 1.50 +G9R C8 C9 H46 109.709 1.50 +G9R H44 C9 H45 109.390 1.50 +G9R H44 C9 H46 109.390 1.50 +G9R H45 C9 H46 109.390 1.50 +G9R C8 C10 C11 113.555 1.50 +G9R C8 C10 H47 108.535 1.50 +G9R C8 C10 H48 108.535 1.50 +G9R C11 C10 H47 108.411 1.50 +G9R C11 C10 H48 108.411 1.50 +G9R H47 C10 H48 107.516 1.50 +G9R C10 C11 C12 114.412 3.00 +G9R C10 C11 H49 108.686 1.50 +G9R C10 C11 H50 108.686 1.50 +G9R C12 C11 H49 108.686 1.50 +G9R C12 C11 H50 108.686 1.50 +G9R H49 C11 H50 107.566 1.82 +G9R C11 C12 C13 113.555 1.50 +G9R C11 C12 H51 108.411 1.50 +G9R C11 C12 H52 108.411 1.50 +G9R C13 C12 H51 108.535 1.50 +G9R C13 C12 H52 108.535 1.50 +G9R H51 C12 H52 107.516 1.50 +G9R C12 C13 C14 111.582 1.50 +G9R C12 C13 C15 112.181 3.00 +G9R C12 C13 H53 106.964 2.50 +G9R C14 C13 C15 111.582 1.50 +G9R C14 C13 H53 108.047 1.59 +G9R C15 C13 H53 106.964 2.50 +G9R C13 C14 H54 109.709 1.50 +G9R C13 C14 H55 109.709 1.50 +G9R C13 C14 H56 109.709 1.50 +G9R H54 C14 H55 109.390 1.50 +G9R H54 C14 H56 109.390 1.50 +G9R H55 C14 H56 109.390 1.50 +G9R C13 C15 C16 113.555 1.50 +G9R C13 C15 H57 108.535 1.50 +G9R C13 C15 H58 108.535 1.50 +G9R C16 C15 H57 108.411 1.50 +G9R C16 C15 H58 108.411 1.50 +G9R H57 C15 H58 107.516 1.50 +G9R C15 C16 C17 114.412 3.00 +G9R C15 C16 H59 108.686 1.50 +G9R C15 C16 H60 108.686 1.50 +G9R C17 C16 H59 108.686 1.50 +G9R C17 C16 H60 108.686 1.50 +G9R H59 C16 H60 107.566 1.82 +G9R C16 C17 C18 115.401 1.50 +G9R C16 C17 H61 108.411 1.50 +G9R C16 C17 H62 108.411 1.50 +G9R C18 C17 H61 108.450 1.50 +G9R C18 C17 H62 108.450 1.50 +G9R H61 C17 H62 107.516 1.50 +G9R C17 C18 C19 111.499 3.00 +G9R C17 C18 C20 111.499 3.00 +G9R C17 C18 H63 107.743 1.50 +G9R C19 C18 C20 110.647 1.82 +G9R C19 C18 H63 107.962 1.81 +G9R C20 C18 H63 107.962 1.81 +G9R C18 C19 H64 109.527 1.50 +G9R C18 C19 H65 109.527 1.50 +G9R C18 C19 H66 109.527 1.50 +G9R H64 C19 H65 109.390 1.50 +G9R H64 C19 H66 109.390 1.50 +G9R H65 C19 H66 109.390 1.50 +G9R C18 C20 H67 109.527 1.50 +G9R C18 C20 H68 109.527 1.50 +G9R C18 C20 H69 109.527 1.50 +G9R H67 C20 H68 109.390 1.50 +G9R H67 C20 H69 109.390 1.50 +G9R H68 C20 H69 109.390 1.50 +G9R NA MG ND 90.0 5.0 +G9R NA MG NB 90.0 5.0 +G9R NA MG NC 180.0 5.0 +G9R ND MG NB 180.0 5.0 +G9R ND MG NC 90.0 5.0 +G9R NB MG NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +G9R sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 +G9R sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 +G9R sp2_sp3_23 C1A CHA CBD CGD -60.000 20.0 6 +G9R sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 +G9R sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 +G9R sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 +G9R sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +G9R sp2_sp2_83 CBA CGA O2A C1 180.000 5.0 2 +G9R sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 +G9R const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 +G9R const_85 C3B C4B NB C1B 0.000 0.0 1 +G9R const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 +G9R const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 +G9R const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 +G9R const_12 CMB C2B C3B CAB 0.000 0.0 1 +G9R sp2_sp3_31 C1B C2B CMB H11 150.000 20.0 6 +G9R const_13 C2B C3B C4B NB 0.000 0.0 1 +G9R const_16 CAB C3B C4B CHC 0.000 0.0 1 +G9R sp2_sp2_87 C2B C3B CAB OBB 180.000 5.0 2 +G9R sp2_sp2_90 C4B C3B CAB H15 180.000 5.0 2 +G9R sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 +G9R sp2_sp2_64 NB C1B CHB H1 180.000 5.0 2 +G9R sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 +G9R sp2_sp2_60 NA C4A CHB H1 180.000 5.0 2 +G9R const_17 C2C C1C NC C4C 0.000 0.0 1 +G9R const_91 C3C C4C NC C1C 0.000 0.0 1 +G9R const_19 NC C1C C2C C3C 0.000 0.0 1 +G9R const_22 CHC C1C C2C CMC 0.000 0.0 1 +G9R const_23 C1C C2C C3C C4C 0.000 0.0 1 +G9R const_26 CMC C2C C3C CAC 0.000 0.0 1 +G9R sp2_sp3_37 C1C C2C CMC H16 150.000 20.0 6 +G9R const_27 C2C C3C C4C NC 0.000 0.0 1 +G9R const_30 CAC C3C C4C CHD 0.000 0.0 1 +G9R sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 +G9R sp3_sp3_40 C3C CAC CBC H21 180.000 10.0 3 +G9R sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 +G9R sp2_sp2_68 NB C4B CHC H2 180.000 5.0 2 +G9R sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 +G9R sp2_sp2_72 NC C1C CHC H2 180.000 5.0 2 +G9R const_31 C2D C1D ND C4D 0.000 0.0 1 +G9R const_93 C3D C4D ND C1D 0.000 0.0 1 +G9R const_33 ND C1D C2D C3D 0.000 0.0 1 +G9R const_36 CHD C1D C2D CMD 0.000 0.0 1 +G9R const_37 C1D C2D C3D C4D 0.000 0.0 1 +G9R const_40 CMD C2D C3D CAD 0.000 0.0 1 +G9R sp2_sp3_49 C1D C2D CMD H24 150.000 20.0 6 +G9R const_41 C2D C3D C4D ND 0.000 0.0 1 +G9R const_44 CAD C3D C4D CHA 0.000 0.0 1 +G9R sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 +G9R sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 +G9R sp2_sp3_17 OBD CAD CBD CGD -60.000 20.0 6 +G9R sp2_sp3_55 O1D CGD CBD CHA 0.000 20.0 6 +G9R sp2_sp2_95 CBD CGD O2D CED 180.000 5.0 2 +G9R sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 +G9R sp2_sp2_76 NC C4C CHD H3 180.000 5.0 2 +G9R sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 +G9R sp2_sp2_80 ND C1D CHD H3 180.000 5.0 2 +G9R sp3_sp3_50 H28 CED O2D CGD -60.000 20.0 3 +G9R sp2_sp3_62 C3 C2 C1 O2A 120.000 20.0 6 +G9R sp2_sp2_97 C1 C2 C3 C5 180.000 5.0 2 +G9R sp2_sp2_100 H33 C2 C3 C4 180.000 5.0 2 +G9R sp2_sp3_67 C2 C3 C4 H34 0.000 20.0 6 +G9R sp2_sp3_74 C2 C3 C5 C6 120.000 20.0 6 +G9R sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 +G9R sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 +G9R sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 +G9R sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +G9R sp2_sp2_81 C3A C4A NA C1A 0.000 5.0 1 +G9R sp3_sp3_80 C7 C8 C9 H44 180.000 10.0 3 +G9R sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 +G9R sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 +G9R sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 +G9R sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 +G9R sp3_sp3_125 C12 C13 C14 H54 180.000 10.0 3 +G9R sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 +G9R sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 +G9R sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 +G9R sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 +G9R sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 +G9R sp3_sp3_170 C17 C18 C19 H64 180.000 10.0 3 +G9R sp3_sp3_182 C17 C18 C20 H67 60.000 10.0 3 +G9R sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 +G9R sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 +G9R sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +G9R sp3_sp3_19 C2A C3A CMA H4 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +G9R chir_1 C2A C1A C3A CAA positive +G9R chir_2 C3A C4A C2A CMA positive +G9R chir_3 CBD CGD CAD CHA positive +G9R chir_4 C8 C7 C10 C9 negative +G9R chir_5 C13 C12 C15 C14 negative +G9R chir_6 C18 C17 C19 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +G9R plan-1 C1B 0.020 +G9R plan-1 C2B 0.020 +G9R plan-1 C3B 0.020 +G9R plan-1 C4B 0.020 +G9R plan-1 CAB 0.020 +G9R plan-1 CHB 0.020 +G9R plan-1 CHC 0.020 +G9R plan-1 CMB 0.020 +G9R plan-1 NB 0.020 +G9R plan-2 C1C 0.020 +G9R plan-2 C2C 0.020 +G9R plan-2 C3C 0.020 +G9R plan-2 C4C 0.020 +G9R plan-2 CAC 0.020 +G9R plan-2 CHC 0.020 +G9R plan-2 CHD 0.020 +G9R plan-2 CMC 0.020 +G9R plan-2 NC 0.020 +G9R plan-3 C1D 0.020 +G9R plan-3 C2D 0.020 +G9R plan-3 C3D 0.020 +G9R plan-3 C4D 0.020 +G9R plan-3 CAD 0.020 +G9R plan-3 CHA 0.020 +G9R plan-3 CHD 0.020 +G9R plan-3 CMD 0.020 +G9R plan-3 ND 0.020 +G9R plan-4 C1A 0.020 +G9R plan-4 C4D 0.020 +G9R plan-4 CBD 0.020 +G9R plan-4 CHA 0.020 +G9R plan-5 C1B 0.020 +G9R plan-5 C4A 0.020 +G9R plan-5 CHB 0.020 +G9R plan-5 H1 0.020 +G9R plan-6 C1C 0.020 +G9R plan-6 C4B 0.020 +G9R plan-6 CHC 0.020 +G9R plan-6 H2 0.020 +G9R plan-7 C1D 0.020 +G9R plan-7 C4C 0.020 +G9R plan-7 CHD 0.020 +G9R plan-7 H3 0.020 +G9R plan-8 C1A 0.020 +G9R plan-8 C2A 0.020 +G9R plan-8 CHA 0.020 +G9R plan-8 NA 0.020 +G9R plan-9 C3A 0.020 +G9R plan-9 C4A 0.020 +G9R plan-9 CHB 0.020 +G9R plan-9 NA 0.020 +G9R plan-10 CBA 0.020 +G9R plan-10 CGA 0.020 +G9R plan-10 O1A 0.020 +G9R plan-10 O2A 0.020 +G9R plan-11 C3B 0.020 +G9R plan-11 CAB 0.020 +G9R plan-11 H15 0.020 +G9R plan-11 OBB 0.020 +G9R plan-12 C3D 0.020 +G9R plan-12 CAD 0.020 +G9R plan-12 CBD 0.020 +G9R plan-12 OBD 0.020 +G9R plan-13 CBD 0.020 +G9R plan-13 CGD 0.020 +G9R plan-13 O1D 0.020 +G9R plan-13 O2D 0.020 +G9R plan-14 C1 0.020 +G9R plan-14 C2 0.020 +G9R plan-14 C3 0.020 +G9R plan-14 H33 0.020 +G9R plan-15 C2 0.020 +G9R plan-15 C3 0.020 +G9R plan-15 C4 0.020 +G9R plan-15 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G9R ring-1 CHA NO +G9R ring-1 C3D NO +G9R ring-1 C4D NO +G9R ring-1 CAD NO +G9R ring-1 CBD NO +G9R ring-2 NB YES +G9R ring-2 C1B YES +G9R ring-2 C2B YES +G9R ring-2 C3B YES +G9R ring-2 C4B YES +G9R ring-3 NC YES +G9R ring-3 C1C YES +G9R ring-3 C2C YES +G9R ring-3 C3C YES +G9R ring-3 C4C YES +G9R ring-4 ND YES +G9R ring-4 C1D YES +G9R ring-4 C2D YES +G9R ring-4 C3D YES +G9R ring-4 C4D YES +G9R ring-5 NA NO +G9R ring-5 C1A NO +G9R ring-5 C2A NO +G9R ring-5 C3A NO +G9R ring-5 C4A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G9R acedrg 290 "dictionary generator" +G9R acedrg_database 12 "data source" +G9R rdkit 2019.09.1 "Chemoinformatics tool" +G9R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +G9R servalcat 0.4.62 'optimization tool' diff --git a/g/GAK.cif b/g/GAK.cif new file mode 100644 index 0000000000..29c0b25616 --- /dev/null +++ b/g/GAK.cif @@ -0,0 +1,233 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GAK GAK gak NON-POLYMER 1 1 '.' + +data_comp_GAK +_chem_comp.id GAK +_chem_comp.name "[2Ga-2S] cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Ga2 S2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2015-04-30 +_chem_comp.pdbx_modified_date 2015-09-18 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 203.576 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code GAK +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 5AUK +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +GAK S1 S1 S S 0 1 N N N N N N 6.530 15.553 -7.961 S1 GAK 1 +GAK GA2 GA1 GA GA 0 0 N N N N N N 7.044 13.930 -9.370 GA2 GAK 2 +GAK S2 S2 S S 0 1 N N N N N N 9.291 13.884 -8.995 S2 GAK 3 +GAK GA1 GA2 GA GA 0 0 N N N N N N 8.806 15.577 -7.651 GA1 GAK 4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +GAK GA2 S2 SING N N 1 2.27 0.2 2.27 0.2 +GAK GA2 S1 SING N N 2 2.27 0.2 2.27 0.2 +GAK S2 GA1 SING N N 3 2.27 0.2 2.27 0.2 +GAK S1 GA1 SING N N 4 2.27 0.2 2.27 0.2 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +GAK InChI InChI 1.03 InChI=1S/2Ga.2S.2H +GAK InChIKey InChI 1.03 VXAXRCXBFUALTA-UHFFFAOYSA-N +GAK SMILES_CANONICAL CACTVS 3.385 S1[Ga]S[Ga]1 +GAK SMILES CACTVS 3.385 S1[Ga]S[Ga]1 +GAK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 S1[Ga]S[Ga]1 +GAK SMILES "OpenEye OEToolkits" 1.9.2 S1[Ga]S[Ga]1 + +_pdbx_chem_comp_identifier.comp_id GAK +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.9.2 +_pdbx_chem_comp_identifier.identifier 1,3,2$l^{2},4$l^{2}-dithiadigalletane + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +GAK 'Create component' 2015-04-30 RCSB +GAK 'Initial release' 2015-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +GAK S1 S -0.278 -1.024 1 +GAK GA2 Ga -1.024 0.278 2 +GAK S2 S 0.278 1.024 3 +GAK GA1 Ga 1.024 -0.278 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +GAK GA2 S2 SINGLE NONE 1 +GAK GA2 S1 SINGLE NONE 2 +GAK S2 GA1 SINGLE NONE 3 +GAK S1 GA1 SINGLE NONE 4 + +_pdbe_chem_comp_substructure.comp_id GAK +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Ga]S[Ga]1' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/2Ga.2S +_pdbe_chem_comp_substructure.substructure_inchikeys KACQKPAZMJCGGL-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +GAK S1 S1 1 +GAK GA2 S1 1 +GAK S2 S1 1 +GAK GA1 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id GAK +_pdbe_chem_comp_rdkit_properties.exactmw 201.795 +_pdbe_chem_comp_rdkit_properties.amw 203.580 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 44.706 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.535 +_pdbe_chem_comp_rdkit_properties.CrippenMR 26.690 +_pdbe_chem_comp_rdkit_properties.chi0v 8.449 +_pdbe_chem_comp_rdkit_properties.chi1v 14.697 +_pdbe_chem_comp_rdkit_properties.chi2v 54.000 +_pdbe_chem_comp_rdkit_properties.chi3v 54.000 +_pdbe_chem_comp_rdkit_properties.chi4v 13.500 +_pdbe_chem_comp_rdkit_properties.chi0n 1.971 +_pdbe_chem_comp_rdkit_properties.chi1n 0.943 +_pdbe_chem_comp_rdkit_properties.chi2n 0.222 +_pdbe_chem_comp_rdkit_properties.chi3n 0.222 +_pdbe_chem_comp_rdkit_properties.chi4n 0.056 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.973 +_pdbe_chem_comp_rdkit_properties.kappa1 4.140 +_pdbe_chem_comp_rdkit_properties.kappa2 2.200 +_pdbe_chem_comp_rdkit_properties.kappa3 0.984 +_pdbe_chem_comp_rdkit_properties.Phi 2.277 + +_pdbe_chem_comp_external_mappings.comp_id GAK +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id GAK + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +GAK S1 -1.036 -0.832 0.638 ETKDGv3 1 +GAK GA2 -1.136 0.735 0.463 ETKDGv3 2 +GAK S2 1.011 0.931 0.466 ETKDGv3 3 +GAK GA1 1.160 -0.834 0.869 ETKDGv3 4 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GAK S1 GA1 S2 109.471 5.0 +GAK S1 GA2 S2 109.471 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GAK servalcat 0.4.62 'optimization tool' diff --git a/g/GB0.cif b/g/GB0.cif new file mode 100644 index 0000000000..968caeb3f9 --- /dev/null +++ b/g/GB0.cif @@ -0,0 +1,881 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GB0 GB0 "Bacteriochlorophyll g'" NON-POLYMER 117 59 . + +data_comp_GB0 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GB0 MG MG MG MG 2.00 133.756 89.840 0.836 +GB0 C1 C1 C CH2 0 130.976 84.698 8.296 +GB0 C2 C2 C C1 0 129.994 85.558 9.026 +GB0 C3 C3 C C 0 128.694 85.773 8.769 +GB0 C4 C4 C CH3 0 127.875 85.165 7.648 +GB0 C5 C5 C CH2 0 127.917 86.719 9.669 +GB0 C6 C6 C CH2 0 127.243 86.042 10.877 +GB0 NB NB N NRD5 0 133.709 89.179 -1.121 +GB0 ND ND N NRD5 0 133.956 90.523 2.760 +GB0 C10 C10 C CH2 0 126.314 88.689 13.657 +GB0 C11 C11 C CH2 0 125.615 88.085 14.896 +GB0 C12 C12 C C1 0 124.398 88.832 15.393 +GB0 C13 C13 C C 0 123.695 88.704 16.525 +GB0 C14 C14 C CH3 0 124.095 87.874 17.740 +GB0 C15 C15 C CH3 0 122.373 89.434 16.711 +GB0 C1A C1A C CR5 0 131.966 88.029 2.698 +GB0 C1B C1B C CR5 0 132.997 88.131 -1.604 +GB0 C1C C1C C CR5 0 135.560 91.652 -0.908 +GB0 C1D C1D C CR5 0 134.615 91.612 3.315 +GB0 C2A C2A C CR5 0 131.536 86.684 2.734 +GB0 C2B C2B C CR5 0 133.093 88.125 -2.976 +GB0 C2C C2C C CR5 0 136.515 92.645 -0.866 +GB0 C2D C2D C CR5 0 134.095 91.875 4.600 +GB0 C3A C3A C CR5 0 131.607 86.223 1.411 +GB0 C3B C3B C CR5 0 133.889 89.179 -3.337 +GB0 C3C C3C C CR5 0 136.665 93.020 0.442 +GB0 C3D C3D C CR55 0 133.117 90.881 4.811 +GB0 C4A C4A C CR5 0 132.058 87.257 0.621 +GB0 C4B C4B C CR5 0 134.267 89.824 -2.173 +GB0 C4C C4C C CR5 0 135.798 92.250 1.193 +GB0 C4D C4D C CR55 0 133.098 90.096 3.657 +GB0 C7 C7 C C1 0 126.619 87.020 11.842 +GB0 C8 C8 C C 0 127.159 87.704 12.866 +GB0 C9 C9 C CH3 0 128.601 87.579 13.313 +GB0 CAA CAA C CH2 0 131.095 85.896 3.939 +GB0 CAB CAB C CH2 0 134.286 89.563 -4.741 +GB0 CAC CAC C CH2 0 137.596 94.079 0.977 +GB0 CAD CAD C CR5 0 132.126 90.358 5.759 +GB0 CBA CBA C CH2 0 132.232 85.465 4.862 +GB0 CBB CBB C CH3 0 135.611 88.944 -5.166 +GB0 CBC CBC C CH3 0 136.935 95.448 1.077 +GB0 CBD CBD C CH1 0 131.370 89.235 5.035 +GB0 CED CED C CH3 0 128.322 89.311 6.557 +GB0 CGA CGA C C 0 131.801 84.542 5.966 +GB0 CGD CGD C C 0 129.919 89.655 4.813 +GB0 CHA CHA C CR5 0 132.123 89.035 3.749 +GB0 CHB CHB C C1 0 132.289 87.244 -0.769 +GB0 CHC CHC C C1 0 135.092 90.958 -2.044 +GB0 CHD CHD C C1 0 135.586 92.299 2.589 +GB0 CMA CMA C CH3 0 131.231 84.823 0.996 +GB0 CMB CMB C CH3 0 132.462 87.145 -3.932 +GB0 CMC CMC C CH3 0 137.273 93.218 -2.038 +GB0 CMD CMD C CH3 0 134.469 92.945 5.572 +GB0 NA NA N NRD5 -1 132.307 88.351 1.391 +GB0 NC NC N NRD5 -1 135.122 91.404 0.356 +GB0 O1A O1A O O 0 131.948 83.340 5.962 +GB0 O1D O1D O O 0 129.592 90.610 4.160 +GB0 O2A O2A O O 0 131.208 85.235 6.967 +GB0 O2D O2D O O 0 129.051 88.818 5.402 +GB0 OBD OBD O O 0 131.880 90.688 6.910 +GB0 H12 H12 H H 0 130.625 83.783 8.224 +GB0 H11 H11 H H 0 131.824 84.669 8.789 +GB0 H2 H2 H H 0 130.362 86.006 9.771 +GB0 H41 H41 H H 0 128.417 84.568 7.114 +GB0 H42 H42 H H 0 127.530 85.870 7.077 +GB0 H43 H43 H H 0 127.132 84.665 8.020 +GB0 H51 H51 H H 0 127.226 87.170 9.140 +GB0 H52 H52 H H 0 128.524 87.414 9.999 +GB0 H62 H62 H H 0 127.900 85.490 11.345 +GB0 H61 H61 H H 0 126.550 85.434 10.551 +GB0 H102 H102 H H 0 126.876 89.436 13.949 +GB0 H101 H101 H H 0 125.630 89.062 13.062 +GB0 H112 H112 H H 0 126.269 88.027 15.621 +GB0 H111 H111 H H 0 125.356 87.164 14.693 +GB0 H121 H121 H H 0 124.063 89.469 14.768 +GB0 H141 H141 H H 0 124.999 87.542 17.641 +GB0 H143 H143 H H 0 123.491 87.121 17.834 +GB0 H142 H142 H H 0 124.052 88.419 18.542 +GB0 H151 H151 H H 0 122.137 89.918 15.904 +GB0 H6 H6 H H 0 122.447 90.065 17.445 +GB0 H1 H1 H H 0 121.669 88.796 16.908 +GB0 H71 H71 H H 0 125.694 87.169 11.677 +GB0 H93 H93 H H 0 128.743 88.052 14.148 +GB0 H91 H91 H H 0 129.184 87.951 12.634 +GB0 H92 H92 H H 0 128.820 86.643 13.442 +GB0 HAA2 HAA2 H H 0 130.603 85.096 3.657 +GB0 HAA1 HAA1 H H 0 130.460 86.435 4.459 +GB0 H7 H7 H H 0 134.360 90.542 -4.801 +GB0 H3 H3 H H 0 133.586 89.285 -5.375 +GB0 H4 H4 H H 0 138.389 94.149 0.398 +GB0 H8 H8 H H 0 137.911 93.814 1.871 +GB0 HBA1 HBA1 H H 0 132.642 86.269 5.257 +GB0 HBA2 HBA2 H H 0 132.924 85.016 4.322 +GB0 H5 H5 H H 0 135.824 89.222 -6.076 +GB0 HBB1 HBB1 H H 0 135.543 87.972 -5.132 +GB0 H9 H9 H H 0 136.317 89.240 -4.563 +GB0 HBC3 HBC3 H H 0 137.576 96.095 1.423 +GB0 HBC2 HBC2 H H 0 136.169 95.397 1.678 +GB0 HBC1 HBC1 H H 0 136.635 95.730 0.193 +GB0 HBD HBD H H 0 131.391 88.402 5.560 +GB0 HED2 HED2 H H 0 128.951 89.567 7.252 +GB0 HED3 HED3 H H 0 127.738 88.612 6.892 +GB0 HED1 HED1 H H 0 127.790 90.082 6.299 +GB0 HHB HHB H H 0 131.923 86.497 -1.216 +GB0 HHC2 HHC2 H H 0 135.415 91.293 -2.867 +GB0 HHD1 HHD1 H H 0 136.103 92.916 3.088 +GB0 HMA3 HMA3 H H 0 131.236 84.743 0.031 +GB0 HMA1 HMA1 H H 0 130.340 84.614 1.322 +GB0 HMA2 HMA2 H H 0 131.865 84.192 1.373 +GB0 HMB1 HMB1 H H 0 132.054 87.621 -4.673 +GB0 HMB3 HMB3 H H 0 131.776 86.628 -3.482 +GB0 HMB2 HMB2 H H 0 133.142 86.543 -4.275 +GB0 HMC1 HMC1 H H 0 137.503 94.145 -1.866 +GB0 HMC3 HMC3 H H 0 136.727 93.180 -2.838 +GB0 HMC2 HMC2 H H 0 138.086 92.707 -2.180 +GB0 HMD3 HMD3 H H 0 133.705 93.155 6.135 +GB0 HMD2 HMD2 H H 0 134.742 93.743 5.088 +GB0 HMD1 HMD1 H H 0 135.205 92.637 6.128 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GB0 C1 C(CCH)(OC)(H)2 +GB0 C2 C(CHHO)(CCC)(H) +GB0 C3 C(CCHH)(CH3)(CCH) +GB0 C4 C(CCC)(H)3 +GB0 C5 C(CCHH)(CCC)(H)2 +GB0 C6 C(CCHH)(CCH)(H)2 +GB0 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +GB0 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +GB0 C10 C(CCHH)(CCC)(H)2 +GB0 C11 C(CCHH)(CCH)(H)2 +GB0 C12 C(CCHH)(CCC)(H) +GB0 C13 C(CH3)2(CCH) +GB0 C14 C(CCC)(H)3 +GB0 C15 C(CCC)(H)3 +GB0 C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +GB0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +GB0 C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +GB0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GB0 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GB0 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +GB0 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GB0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GB0 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GB0 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +GB0 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GB0 C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +GB0 C7 C(CCHH)(CCC)(H) +GB0 C8 C(CCHH)(CH3)(CCH) +GB0 C9 C(CCC)(H)3 +GB0 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +GB0 CAB C(C[5a]C[5a]2)(CH3)(H)2 +GB0 CAC C(C[5a]C[5a]2)(CH3)(H)2 +GB0 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +GB0 CBA C(CC[5a]HH)(COO)(H)2 +GB0 CBB C(CC[5a]HH)(H)3 +GB0 CBC C(CC[5a]HH)(H)3 +GB0 CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +GB0 CED C(OC)(H)3 +GB0 CGA C(CCHH)(OC)(O) +GB0 CGD C(C[5]C[5]2H)(OC)(O) +GB0 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +GB0 CHB C(C[5a]C[5a]N[5a])2(H) +GB0 CHC C(C[5a]C[5a]N[5a])2(H) +GB0 CHD C(C[5a]C[5a]N[5a])2(H) +GB0 CMA C(C[5a]C[5a]2)(H)3 +GB0 CMB C(C[5a]C[5a]2)(H)3 +GB0 CMC C(C[5a]C[5a]2)(H)3 +GB0 CMD C(C[5a]C[5,5a]C[5a])(H)3 +GB0 NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +GB0 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +GB0 O1A O(CCO) +GB0 O1D O(CC[5]O) +GB0 O2A O(CCHH)(CCO) +GB0 O2D O(CC[5]O)(CH3) +GB0 OBD O(C[5]C[5,5a]C[5]) +GB0 H12 H(CCHO) +GB0 H11 H(CCHO) +GB0 H2 H(CCC) +GB0 H41 H(CCHH) +GB0 H42 H(CCHH) +GB0 H43 H(CCHH) +GB0 H51 H(CCCH) +GB0 H52 H(CCCH) +GB0 H62 H(CCCH) +GB0 H61 H(CCCH) +GB0 H102 H(CCCH) +GB0 H101 H(CCCH) +GB0 H112 H(CCCH) +GB0 H111 H(CCCH) +GB0 H121 H(CCC) +GB0 H141 H(CCHH) +GB0 H143 H(CCHH) +GB0 H142 H(CCHH) +GB0 H151 H(CCHH) +GB0 H6 H(CCHH) +GB0 H1 H(CCHH) +GB0 H71 H(CCC) +GB0 H93 H(CCHH) +GB0 H91 H(CCHH) +GB0 H92 H(CCHH) +GB0 HAA2 H(CC[5a]CH) +GB0 HAA1 H(CC[5a]CH) +GB0 H7 H(CC[5a]CH) +GB0 H3 H(CC[5a]CH) +GB0 H4 H(CC[5a]CH) +GB0 H8 H(CC[5a]CH) +GB0 HBA1 H(CCCH) +GB0 HBA2 H(CCCH) +GB0 H5 H(CCHH) +GB0 HBB1 H(CCHH) +GB0 H9 H(CCHH) +GB0 HBC3 H(CCHH) +GB0 HBC2 H(CCHH) +GB0 HBC1 H(CCHH) +GB0 HBD H(C[5]C[5]2C) +GB0 HED2 H(CHHO) +GB0 HED3 H(CHHO) +GB0 HED1 H(CHHO) +GB0 HHB H(CC[5a]2) +GB0 HHC2 H(CC[5a]2) +GB0 HHD1 H(CC[5a]2) +GB0 HMA3 H(CC[5a]HH) +GB0 HMA1 H(CC[5a]HH) +GB0 HMA2 H(CC[5a]HH) +GB0 HMB1 H(CC[5a]HH) +GB0 HMB3 H(CC[5a]HH) +GB0 HMB2 H(CC[5a]HH) +GB0 HMC1 H(CC[5a]HH) +GB0 HMC3 H(CC[5a]HH) +GB0 HMC2 H(CC[5a]HH) +GB0 HMD3 H(CC[5a]HH) +GB0 HMD2 H(CC[5a]HH) +GB0 HMD1 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GB0 NB MG SING n 2.08 0.04 2.08 0.04 +GB0 ND MG SING n 2.08 0.04 2.08 0.04 +GB0 NA MG SING n 2.08 0.04 2.08 0.04 +GB0 NC MG SING n 2.08 0.04 2.08 0.04 +GB0 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +GB0 C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +GB0 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +GB0 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +GB0 C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +GB0 C5 C6 SINGLE n 1.530 0.0200 1.530 0.0200 +GB0 C6 C7 SINGLE n 1.499 0.0144 1.499 0.0144 +GB0 NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +GB0 NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +GB0 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +GB0 ND C4D DOUBLE y 1.322 0.0200 1.322 0.0200 +GB0 C10 C11 SINGLE n 1.530 0.0200 1.530 0.0200 +GB0 C10 C8 SINGLE n 1.510 0.0101 1.510 0.0101 +GB0 C11 C12 SINGLE n 1.499 0.0144 1.499 0.0144 +GB0 C12 C13 DOUBLE n 1.327 0.0100 1.327 0.0100 +GB0 C13 C14 SINGLE n 1.497 0.0185 1.497 0.0185 +GB0 C13 C15 SINGLE n 1.497 0.0185 1.497 0.0185 +GB0 C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +GB0 C1A CHA DOUBLE n 1.456 0.0115 1.456 0.0115 +GB0 C1A NA SINGLE y 1.385 0.0100 1.385 0.0100 +GB0 C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +GB0 C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +GB0 C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +GB0 C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +GB0 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +GB0 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +GB0 C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +GB0 C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +GB0 C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +GB0 C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +GB0 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +GB0 C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +GB0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +GB0 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +GB0 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +GB0 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +GB0 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +GB0 C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +GB0 C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +GB0 C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +GB0 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +GB0 C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +GB0 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +GB0 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +GB0 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +GB0 C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +GB0 C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +GB0 C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +GB0 C4D CHA SINGLE n 1.462 0.0200 1.462 0.0200 +GB0 C7 C8 DOUBLE n 1.334 0.0100 1.334 0.0100 +GB0 C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +GB0 CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +GB0 CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +GB0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +GB0 CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +GB0 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +GB0 CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +GB0 CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +GB0 CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +GB0 CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +GB0 CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +GB0 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +GB0 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +GB0 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +GB0 C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +GB0 C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +GB0 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +GB0 C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C5 H51 SINGLE n 1.092 0.0100 0.979 0.0156 +GB0 C5 H52 SINGLE n 1.092 0.0100 0.979 0.0156 +GB0 C6 H62 SINGLE n 1.092 0.0100 0.978 0.0196 +GB0 C6 H61 SINGLE n 1.092 0.0100 0.978 0.0196 +GB0 C10 H102 SINGLE n 1.092 0.0100 0.979 0.0156 +GB0 C10 H101 SINGLE n 1.092 0.0100 0.979 0.0156 +GB0 C11 H112 SINGLE n 1.092 0.0100 0.978 0.0196 +GB0 C11 H111 SINGLE n 1.092 0.0100 0.978 0.0196 +GB0 C12 H121 SINGLE n 1.085 0.0150 0.949 0.0200 +GB0 C14 H141 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C14 H143 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C14 H142 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C15 H151 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C15 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C15 H1 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C7 H71 SINGLE n 1.085 0.0150 0.949 0.0200 +GB0 C9 H93 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C9 H91 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 C9 H92 SINGLE n 1.092 0.0100 0.969 0.0191 +GB0 CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +GB0 CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +GB0 CAB H7 SINGLE n 1.092 0.0100 0.985 0.0107 +GB0 CAB H3 SINGLE n 1.092 0.0100 0.985 0.0107 +GB0 CAC H4 SINGLE n 1.092 0.0100 0.985 0.0107 +GB0 CAC H8 SINGLE n 1.092 0.0100 0.985 0.0107 +GB0 CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +GB0 CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +GB0 CBB H5 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBB H9 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +GB0 CBD HBD SINGLE n 1.092 0.0100 0.986 0.0145 +GB0 CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +GB0 CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +GB0 CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +GB0 CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +GB0 CHC HHC2 SINGLE n 1.085 0.0150 0.948 0.0107 +GB0 CHD HHD1 SINGLE n 1.085 0.0150 0.948 0.0107 +GB0 CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +GB0 CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +GB0 CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +GB0 CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GB0 C2 C1 O2A 109.743 3.00 +GB0 C2 C1 H12 109.744 1.70 +GB0 C2 C1 H11 109.744 1.70 +GB0 O2A C1 H12 109.337 1.50 +GB0 O2A C1 H11 109.337 1.50 +GB0 H12 C1 H11 108.530 1.50 +GB0 C1 C2 C3 126.687 1.50 +GB0 C1 C2 H2 116.859 3.00 +GB0 C3 C2 H2 116.454 1.50 +GB0 C2 C3 C4 123.136 3.00 +GB0 C2 C3 C5 121.464 3.00 +GB0 C4 C3 C5 115.400 1.50 +GB0 C3 C4 H41 109.593 1.50 +GB0 C3 C4 H42 109.593 1.50 +GB0 C3 C4 H43 109.593 1.50 +GB0 H41 C4 H42 109.310 2.16 +GB0 H41 C4 H43 109.310 2.16 +GB0 H42 C4 H43 109.310 2.16 +GB0 C3 C5 C6 113.569 3.00 +GB0 C3 C5 H51 108.787 1.50 +GB0 C3 C5 H52 108.787 1.50 +GB0 C6 C5 H51 108.900 1.50 +GB0 C6 C5 H52 108.900 1.50 +GB0 H51 C5 H52 107.670 1.50 +GB0 C5 C6 C7 112.257 3.00 +GB0 C5 C6 H62 109.163 1.50 +GB0 C5 C6 H61 109.163 1.50 +GB0 C7 C6 H62 109.189 1.50 +GB0 C7 C6 H61 109.189 1.50 +GB0 H62 C6 H61 107.682 2.95 +GB0 C1B NB C4B 105.249 3.00 +GB0 C1D ND C4D 105.587 1.50 +GB0 C11 C10 C8 113.569 3.00 +GB0 C11 C10 H102 108.900 1.50 +GB0 C11 C10 H101 108.900 1.50 +GB0 C8 C10 H102 108.787 1.50 +GB0 C8 C10 H101 108.787 1.50 +GB0 H102 C10 H101 107.670 1.50 +GB0 C10 C11 C12 112.257 3.00 +GB0 C10 C11 H112 109.163 1.50 +GB0 C10 C11 H111 109.163 1.50 +GB0 C12 C11 H112 109.189 1.50 +GB0 C12 C11 H111 109.189 1.50 +GB0 H112 C11 H111 107.682 2.95 +GB0 C11 C12 C13 128.168 1.83 +GB0 C11 C12 H121 115.670 2.32 +GB0 C13 C12 H121 116.162 1.50 +GB0 C12 C13 C14 122.695 2.79 +GB0 C12 C13 C15 122.691 2.79 +GB0 C14 C13 C15 114.605 1.50 +GB0 C13 C14 H141 109.631 1.50 +GB0 C13 C14 H143 109.631 1.50 +GB0 C13 C14 H142 109.631 1.50 +GB0 H141 C14 H143 109.310 2.16 +GB0 H141 C14 H142 109.310 2.16 +GB0 H143 C14 H142 109.310 2.16 +GB0 C13 C15 H151 109.631 1.50 +GB0 C13 C15 H6 109.631 1.50 +GB0 C13 C15 H1 109.631 1.50 +GB0 H151 C15 H6 109.310 2.16 +GB0 H151 C15 H1 109.310 2.16 +GB0 H6 C15 H1 109.310 2.16 +GB0 C2A C1A CHA 127.088 3.00 +GB0 C2A C1A NA 108.803 1.50 +GB0 CHA C1A NA 124.109 3.00 +GB0 NB C1B C2B 108.743 1.50 +GB0 NB C1B CHB 122.751 3.00 +GB0 C2B C1B CHB 128.506 3.00 +GB0 C2C C1C CHC 128.506 3.00 +GB0 C2C C1C NC 108.743 1.50 +GB0 CHC C1C NC 122.751 3.00 +GB0 ND C1D C2D 109.276 1.50 +GB0 ND C1D CHD 122.485 3.00 +GB0 C2D C1D CHD 128.239 3.00 +GB0 C1A C2A C3A 107.869 3.00 +GB0 C1A C2A CAA 125.388 3.00 +GB0 C3A C2A CAA 126.743 3.00 +GB0 C1B C2B C3B 108.632 3.00 +GB0 C1B C2B CMB 126.624 1.50 +GB0 C3B C2B CMB 124.744 3.00 +GB0 C1C C2C C3C 108.632 3.00 +GB0 C1C C2C CMC 126.624 1.50 +GB0 C3C C2C CMC 124.744 3.00 +GB0 C1D C2D C3D 107.874 3.00 +GB0 C1D C2D CMD 126.185 3.00 +GB0 C3D C2D CMD 125.941 2.54 +GB0 C2A C3A C4A 107.569 3.00 +GB0 C2A C3A CMA 124.626 2.45 +GB0 C4A C3A CMA 127.805 1.50 +GB0 C2B C3B C4B 108.632 3.00 +GB0 C2B C3B CAB 125.891 1.50 +GB0 C4B C3B CAB 125.476 3.00 +GB0 C2C C3C C4C 108.632 3.00 +GB0 C2C C3C CAC 125.891 1.50 +GB0 C4C C3C CAC 125.476 3.00 +GB0 C2D C3D C4D 108.353 3.00 +GB0 C2D C3D CAD 143.145 2.44 +GB0 C4D C3D CAD 108.502 3.00 +GB0 C3A C4A CHB 128.248 3.00 +GB0 C3A C4A NA 109.259 1.50 +GB0 CHB C4A NA 122.493 3.00 +GB0 NB C4B C3B 108.743 1.50 +GB0 NB C4B CHC 122.751 3.00 +GB0 C3B C4B CHC 128.506 3.00 +GB0 C3C C4C CHD 128.506 3.00 +GB0 C3C C4C NC 108.743 1.50 +GB0 CHD C4C NC 122.751 3.00 +GB0 ND C4D C3D 108.910 3.00 +GB0 ND C4D CHA 138.251 3.00 +GB0 C3D C4D CHA 112.839 3.00 +GB0 C6 C7 C8 128.138 1.50 +GB0 C6 C7 H71 115.645 2.32 +GB0 C8 C7 H71 116.218 1.50 +GB0 C10 C8 C7 121.019 1.50 +GB0 C10 C8 C9 115.106 1.50 +GB0 C7 C8 C9 123.875 1.50 +GB0 C8 C9 H93 109.593 1.50 +GB0 C8 C9 H91 109.593 1.50 +GB0 C8 C9 H92 109.593 1.50 +GB0 H93 C9 H91 109.310 2.16 +GB0 H93 C9 H92 109.310 2.16 +GB0 H91 C9 H92 109.310 2.16 +GB0 C2A CAA CBA 114.394 2.00 +GB0 C2A CAA HAA2 109.035 1.50 +GB0 C2A CAA HAA1 109.035 1.50 +GB0 CBA CAA HAA2 108.631 1.50 +GB0 CBA CAA HAA1 108.631 1.50 +GB0 HAA2 CAA HAA1 107.419 2.31 +GB0 C3B CAB CBB 112.705 1.50 +GB0 C3B CAB H7 109.068 1.50 +GB0 C3B CAB H3 109.068 1.50 +GB0 CBB CAB H7 108.996 1.50 +GB0 CBB CAB H3 108.996 1.50 +GB0 H7 CAB H3 107.849 1.50 +GB0 C3C CAC CBC 112.705 1.50 +GB0 C3C CAC H4 109.068 1.50 +GB0 C3C CAC H8 109.068 1.50 +GB0 CBC CAC H4 108.996 1.50 +GB0 CBC CAC H8 108.996 1.50 +GB0 H4 CAC H8 107.849 1.50 +GB0 C3D CAD CBD 106.575 1.50 +GB0 C3D CAD OBD 130.496 1.50 +GB0 CBD CAD OBD 122.928 1.50 +GB0 CAA CBA CGA 113.785 2.65 +GB0 CAA CBA HBA1 108.790 1.50 +GB0 CAA CBA HBA2 108.790 1.50 +GB0 CGA CBA HBA1 109.053 1.50 +GB0 CGA CBA HBA2 109.053 1.50 +GB0 HBA1 CBA HBA2 107.505 1.50 +GB0 CAB CBB H5 109.532 1.50 +GB0 CAB CBB HBB1 109.532 1.50 +GB0 CAB CBB H9 109.532 1.50 +GB0 H5 CBB HBB1 109.323 2.47 +GB0 H5 CBB H9 109.323 2.47 +GB0 HBB1 CBB H9 109.323 2.47 +GB0 CAC CBC HBC3 109.532 1.50 +GB0 CAC CBC HBC2 109.532 1.50 +GB0 CAC CBC HBC1 109.532 1.50 +GB0 HBC3 CBC HBC2 109.323 2.47 +GB0 HBC3 CBC HBC1 109.323 2.47 +GB0 HBC2 CBC HBC1 109.323 2.47 +GB0 CAD CBD CGD 108.936 3.00 +GB0 CAD CBD CHA 104.366 1.50 +GB0 CAD CBD HBD 112.478 3.00 +GB0 CGD CBD CHA 112.645 1.50 +GB0 CGD CBD HBD 108.862 1.97 +GB0 CHA CBD HBD 109.295 1.50 +GB0 O2D CED HED2 109.385 1.50 +GB0 O2D CED HED3 109.385 1.50 +GB0 O2D CED HED1 109.385 1.50 +GB0 HED2 CED HED3 109.526 2.98 +GB0 HED2 CED HED1 109.526 2.98 +GB0 HED3 CED HED1 109.526 2.98 +GB0 CBA CGA O1A 125.323 1.50 +GB0 CBA CGA O2A 111.612 3.00 +GB0 O1A CGA O2A 123.065 1.56 +GB0 CBD CGD O1D 124.240 1.50 +GB0 CBD CGD O2D 111.943 1.50 +GB0 O1D CGD O2D 123.817 1.75 +GB0 C1A CHA C4D 127.812 3.00 +GB0 C1A CHA CBD 123.255 3.00 +GB0 C4D CHA CBD 108.933 1.50 +GB0 C1B CHB C4A 124.237 3.00 +GB0 C1B CHB HHB 117.882 3.00 +GB0 C4A CHB HHB 117.882 3.00 +GB0 C1C CHC C4B 124.237 3.00 +GB0 C1C CHC HHC2 117.882 3.00 +GB0 C4B CHC HHC2 117.882 3.00 +GB0 C1D CHD C4C 124.237 3.00 +GB0 C1D CHD HHD1 117.882 3.00 +GB0 C4C CHD HHD1 117.882 3.00 +GB0 C3A CMA HMA3 109.572 1.50 +GB0 C3A CMA HMA1 109.572 1.50 +GB0 C3A CMA HMA2 109.572 1.50 +GB0 HMA3 CMA HMA1 109.322 1.87 +GB0 HMA3 CMA HMA2 109.322 1.87 +GB0 HMA1 CMA HMA2 109.322 1.87 +GB0 C2B CMB HMB1 109.572 1.50 +GB0 C2B CMB HMB3 109.572 1.50 +GB0 C2B CMB HMB2 109.572 1.50 +GB0 HMB1 CMB HMB3 109.322 1.87 +GB0 HMB1 CMB HMB2 109.322 1.87 +GB0 HMB3 CMB HMB2 109.322 1.87 +GB0 C2C CMC HMC1 109.572 1.50 +GB0 C2C CMC HMC3 109.572 1.50 +GB0 C2C CMC HMC2 109.572 1.50 +GB0 HMC1 CMC HMC3 109.322 1.87 +GB0 HMC1 CMC HMC2 109.322 1.87 +GB0 HMC3 CMC HMC2 109.322 1.87 +GB0 C2D CMD HMD3 109.553 1.50 +GB0 C2D CMD HMD2 109.553 1.50 +GB0 C2D CMD HMD1 109.553 1.50 +GB0 HMD3 CMD HMD2 109.464 1.50 +GB0 HMD3 CMD HMD1 109.464 1.50 +GB0 HMD2 CMD HMD1 109.464 1.50 +GB0 C1A NA C4A 106.500 1.50 +GB0 C1C NC C4C 105.249 3.00 +GB0 C1 O2A CGA 116.186 3.00 +GB0 CED O2D CGD 116.110 1.50 +GB0 NB MG NA 90.0 5.0 +GB0 NB MG ND 180.0 5.0 +GB0 NB MG NC 90.0 5.0 +GB0 NA MG ND 90.0 5.0 +GB0 NA MG NC 180.0 5.0 +GB0 ND MG NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GB0 sp2_sp3_14 C3 C2 C1 O2A 120.000 20.0 6 +GB0 sp3_sp3_1 C2 C1 O2A CGA 180.000 20.0 3 +GB0 sp2_sp2_69 C11 C12 C13 C14 180.000 5.0 2 +GB0 sp2_sp2_72 H121 C12 C13 C15 180.000 5.0 2 +GB0 sp2_sp3_49 C12 C13 C14 H141 0.000 20.0 6 +GB0 sp2_sp3_55 C12 C13 C15 H151 0.000 20.0 6 +GB0 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +GB0 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +GB0 sp2_sp2_73 C2A C1A CHA CBD 180.000 5.0 2 +GB0 sp2_sp2_76 NA C1A CHA C4D 180.000 5.0 2 +GB0 const_77 C2A C1A NA C4A 0.000 0.0 1 +GB0 const_17 NB C1B C2B C3B 0.000 0.0 1 +GB0 const_20 CHB C1B C2B CMB 0.000 0.0 1 +GB0 sp2_sp2_79 C2B C1B CHB C4A 180.000 5.0 2 +GB0 sp2_sp2_82 NB C1B CHB HHB 180.000 5.0 2 +GB0 const_29 NC C1C C2C C3C 0.000 0.0 1 +GB0 const_32 CHC C1C C2C CMC 0.000 0.0 1 +GB0 sp2_sp2_83 C2C C1C CHC C4B 180.000 5.0 2 +GB0 sp2_sp2_86 NC C1C CHC HHC2 180.000 5.0 2 +GB0 const_87 C2C C1C NC C4C 0.000 0.0 1 +GB0 const_45 ND C1D C2D C3D 0.000 0.0 1 +GB0 const_48 CHD C1D C2D CMD 0.000 0.0 1 +GB0 sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 +GB0 sp2_sp2_92 ND C1D CHD HHD1 180.000 5.0 2 +GB0 const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +GB0 const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +GB0 sp2_sp3_62 C1A C2A CAA CBA -90.000 20.0 6 +GB0 const_21 C1B C2B C3B C4B 0.000 0.0 1 +GB0 const_24 CMB C2B C3B CAB 0.000 0.0 1 +GB0 sp2_sp3_67 C1B C2B CMB HMB1 150.000 20.0 6 +GB0 sp2_sp2_61 C1 C2 C3 C5 180.000 5.0 2 +GB0 sp2_sp2_64 H2 C2 C3 C4 180.000 5.0 2 +GB0 const_33 C1C C2C C3C C4C 0.000 0.0 1 +GB0 const_36 CMC C2C C3C CAC 0.000 0.0 1 +GB0 sp2_sp3_73 C1C C2C CMC HMC1 150.000 20.0 6 +GB0 const_49 C1D C2D C3D C4D 0.000 0.0 1 +GB0 const_52 CMD C2D C3D CAD 0.000 0.0 1 +GB0 sp2_sp3_79 C1D C2D CMD HMD3 150.000 20.0 6 +GB0 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +GB0 const_12 CMA C3A C4A CHB 0.000 0.0 1 +GB0 sp2_sp3_85 C2A C3A CMA HMA3 150.000 20.0 6 +GB0 const_25 C2B C3B C4B NB 0.000 0.0 1 +GB0 const_28 CAB C3B C4B CHC 0.000 0.0 1 +GB0 sp2_sp3_92 C2B C3B CAB CBB -90.000 20.0 6 +GB0 const_37 C2C C3C C4C NC 0.000 0.0 1 +GB0 const_40 CAC C3C C4C CHD 0.000 0.0 1 +GB0 sp2_sp3_98 C2C C3C CAC CBC -90.000 20.0 6 +GB0 const_53 C2D C3D C4D ND 0.000 0.0 1 +GB0 const_56 CAD C3D C4D CHA 0.000 0.0 1 +GB0 sp2_sp2_93 C4D C3D CAD CBD 0.000 5.0 1 +GB0 sp2_sp2_96 C2D C3D CAD OBD 0.000 5.0 1 +GB0 sp2_sp2_97 C3A C4A CHB C1B 180.000 5.0 2 +GB0 sp2_sp2_100 NA C4A CHB HHB 180.000 5.0 2 +GB0 const_13 C3A C4A NA C1A 0.000 0.0 1 +GB0 sp2_sp2_101 C3B C4B CHC C1C 180.000 5.0 2 +GB0 sp2_sp2_104 NB C4B CHC HHC2 180.000 5.0 2 +GB0 sp2_sp2_105 C3C C4C CHD C1D 180.000 5.0 2 +GB0 sp2_sp2_108 NC C4C CHD HHD1 180.000 5.0 2 +GB0 const_41 C3C C4C NC C1C 0.000 0.0 1 +GB0 sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 +GB0 sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 +GB0 sp2_sp3_19 C2 C3 C4 H41 0.000 20.0 6 +GB0 sp2_sp3_26 C2 C3 C5 C6 120.000 20.0 6 +GB0 sp2_sp2_109 C6 C7 C8 C10 180.000 5.0 2 +GB0 sp2_sp2_112 H71 C7 C8 C9 180.000 5.0 2 +GB0 sp2_sp3_103 C10 C8 C9 H93 0.000 20.0 6 +GB0 sp3_sp3_22 C2A CAA CBA CGA 180.000 10.0 3 +GB0 sp3_sp3_31 C3B CAB CBB H5 180.000 10.0 3 +GB0 sp3_sp3_40 C3C CAC CBC HBC3 180.000 10.0 3 +GB0 sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 +GB0 sp2_sp3_110 O1A CGA CBA CAA 120.000 20.0 6 +GB0 sp2_sp3_115 O1D CGD CBD CAD 0.000 20.0 6 +GB0 sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 +GB0 sp3_sp3_50 HED2 CED O2D CGD -60.000 20.0 3 +GB0 sp2_sp2_113 CBA CGA O2A C1 180.000 5.0 2 +GB0 sp2_sp2_115 CBD CGD O2D CED 180.000 5.0 2 +GB0 sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 +GB0 sp2_sp3_32 C8 C7 C6 C5 120.000 20.0 6 +GB0 const_15 C2B C1B NB C4B 0.000 0.0 1 +GB0 const_65 C3B C4B NB C1B 0.000 0.0 1 +GB0 const_43 C2D C1D ND C4D 0.000 0.0 1 +GB0 const_67 C3D C4D ND C1D 0.000 0.0 1 +GB0 sp2_sp3_38 C7 C8 C10 C11 120.000 20.0 6 +GB0 sp3_sp3_13 C8 C10 C11 C12 180.000 10.0 3 +GB0 sp2_sp3_44 C13 C12 C11 C10 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GB0 chir_1 CBD CGD CAD CHA positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GB0 plan-1 C1A 0.020 +GB0 plan-1 C2A 0.020 +GB0 plan-1 C3A 0.020 +GB0 plan-1 C4A 0.020 +GB0 plan-1 CAA 0.020 +GB0 plan-1 CHA 0.020 +GB0 plan-1 CHB 0.020 +GB0 plan-1 CMA 0.020 +GB0 plan-1 NA 0.020 +GB0 plan-2 C1B 0.020 +GB0 plan-2 C2B 0.020 +GB0 plan-2 C3B 0.020 +GB0 plan-2 C4B 0.020 +GB0 plan-2 CAB 0.020 +GB0 plan-2 CHB 0.020 +GB0 plan-2 CHC 0.020 +GB0 plan-2 CMB 0.020 +GB0 plan-2 NB 0.020 +GB0 plan-3 C1C 0.020 +GB0 plan-3 C2C 0.020 +GB0 plan-3 C3C 0.020 +GB0 plan-3 C4C 0.020 +GB0 plan-3 CAC 0.020 +GB0 plan-3 CHC 0.020 +GB0 plan-3 CHD 0.020 +GB0 plan-3 CMC 0.020 +GB0 plan-3 NC 0.020 +GB0 plan-4 C1D 0.020 +GB0 plan-4 C2D 0.020 +GB0 plan-4 C3D 0.020 +GB0 plan-4 C4D 0.020 +GB0 plan-4 CAD 0.020 +GB0 plan-4 CHA 0.020 +GB0 plan-4 CHD 0.020 +GB0 plan-4 CMD 0.020 +GB0 plan-4 ND 0.020 +GB0 plan-5 C1 0.020 +GB0 plan-5 C2 0.020 +GB0 plan-5 C3 0.020 +GB0 plan-5 H2 0.020 +GB0 plan-6 C2 0.020 +GB0 plan-6 C3 0.020 +GB0 plan-6 C4 0.020 +GB0 plan-6 C5 0.020 +GB0 plan-7 C11 0.020 +GB0 plan-7 C12 0.020 +GB0 plan-7 C13 0.020 +GB0 plan-7 H121 0.020 +GB0 plan-8 C12 0.020 +GB0 plan-8 C13 0.020 +GB0 plan-8 C14 0.020 +GB0 plan-8 C15 0.020 +GB0 plan-9 C6 0.020 +GB0 plan-9 C7 0.020 +GB0 plan-9 C8 0.020 +GB0 plan-9 H71 0.020 +GB0 plan-10 C10 0.020 +GB0 plan-10 C7 0.020 +GB0 plan-10 C8 0.020 +GB0 plan-10 C9 0.020 +GB0 plan-11 C3D 0.020 +GB0 plan-11 CAD 0.020 +GB0 plan-11 CBD 0.020 +GB0 plan-11 OBD 0.020 +GB0 plan-12 CBA 0.020 +GB0 plan-12 CGA 0.020 +GB0 plan-12 O1A 0.020 +GB0 plan-12 O2A 0.020 +GB0 plan-13 CBD 0.020 +GB0 plan-13 CGD 0.020 +GB0 plan-13 O1D 0.020 +GB0 plan-13 O2D 0.020 +GB0 plan-14 C1A 0.020 +GB0 plan-14 C4D 0.020 +GB0 plan-14 CBD 0.020 +GB0 plan-14 CHA 0.020 +GB0 plan-15 C1B 0.020 +GB0 plan-15 C4A 0.020 +GB0 plan-15 CHB 0.020 +GB0 plan-15 HHB 0.020 +GB0 plan-16 C1C 0.020 +GB0 plan-16 C4B 0.020 +GB0 plan-16 CHC 0.020 +GB0 plan-16 HHC2 0.020 +GB0 plan-17 C1D 0.020 +GB0 plan-17 C4C 0.020 +GB0 plan-17 CHD 0.020 +GB0 plan-17 HHD1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GB0 ring-1 C1A YES +GB0 ring-1 C2A YES +GB0 ring-1 C3A YES +GB0 ring-1 C4A YES +GB0 ring-1 NA YES +GB0 ring-2 NB YES +GB0 ring-2 C1B YES +GB0 ring-2 C2B YES +GB0 ring-2 C3B YES +GB0 ring-2 C4B YES +GB0 ring-3 C1C YES +GB0 ring-3 C2C YES +GB0 ring-3 C3C YES +GB0 ring-3 C4C YES +GB0 ring-3 NC YES +GB0 ring-4 ND YES +GB0 ring-4 C1D YES +GB0 ring-4 C2D YES +GB0 ring-4 C3D YES +GB0 ring-4 C4D YES +GB0 ring-5 C3D NO +GB0 ring-5 C4D NO +GB0 ring-5 CAD NO +GB0 ring-5 CBD NO +GB0 ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GB0 acedrg 290 "dictionary generator" +GB0 acedrg_database 12 "data source" +GB0 rdkit 2019.09.1 "Chemoinformatics tool" +GB0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GB0 servalcat 0.4.62 'optimization tool' diff --git a/g/GBF.cif b/g/GBF.cif new file mode 100644 index 0000000000..66bea77ba2 --- /dev/null +++ b/g/GBF.cif @@ -0,0 +1,881 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GBF GBF "Bacteriochlorophyll g" NON-POLYMER 117 59 . + +data_comp_GBF + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GBF MG MG MG MG 2.00 158.762 87.575 7.780 +GBF CHA CHA C CR5 0 160.900 89.928 6.430 +GBF CHB CHB C C1 0 156.193 88.869 5.961 +GBF CHC CHC C C1 0 156.688 85.512 9.424 +GBF CHD CHD C C1 0 161.492 85.836 9.134 +GBF NA NA N NRD5 -1 158.554 89.250 6.358 +GBF C1A C1A C CR5 0 159.562 90.053 5.844 +GBF C2A C2A C CR5 0 159.015 90.837 4.795 +GBF C3A C3A C CR5 0 157.657 90.474 4.716 +GBF C4A C4A C CR5 0 157.414 89.521 5.679 +GBF CMA CMA C CH3 0 156.674 91.065 3.737 +GBF CAA CAA C CH2 0 159.702 91.857 3.924 +GBF CBA CBA C CH2 0 160.238 91.328 2.594 +GBF CGA CGA C C 0 161.703 90.981 2.576 +GBF O1A O1A O O 0 162.602 91.734 2.872 +GBF O2A O2A O O 0 161.913 89.728 2.129 +GBF NB NB N NRD5 0 156.740 87.270 7.727 +GBF C1B C1B C CR5 0 155.864 87.815 6.844 +GBF C2B C2B C CR5 0 154.660 87.156 6.952 +GBF C3B C3B C CR5 0 154.795 86.214 7.938 +GBF C4B C4B C CR5 0 156.088 86.305 8.422 +GBF CMB CMB C CH3 0 153.408 87.421 6.155 +GBF CAB CAB C CH2 0 153.735 85.248 8.406 +GBF CBB CBB C CH3 0 153.799 83.912 7.680 +GBF NC NC N NRD5 -1 159.060 85.883 9.082 +GBF C1C C1C C CR5 0 158.043 85.239 9.702 +GBF C2C C2C C CR5 0 158.572 84.310 10.571 +GBF C3C C3C C CR5 0 159.937 84.404 10.492 +GBF C4C C4C C CR5 0 160.228 85.369 9.550 +GBF CMC CMC C CH3 0 157.805 83.373 11.469 +GBF CAC CAC C CH2 0 160.946 83.592 11.263 +GBF CBC CBC C CH3 0 161.358 82.321 10.532 +GBF ND ND N NRD5 0 160.754 87.723 7.779 +GBF C1D C1D C CR5 0 161.762 87.015 8.431 +GBF C2D C2D C CR5 0 162.982 87.707 8.301 +GBF C3D C3D C CR55 0 162.683 88.842 7.523 +GBF C4D C4D C CR55 0 161.315 88.788 7.235 +GBF CMD CMD C CH3 0 164.332 87.355 8.835 +GBF CAD CAD C CR5 0 163.253 90.044 6.908 +GBF OBD OBD O O 0 164.416 90.404 6.798 +GBF CBD CBD C CH1 0 162.074 90.865 6.374 +GBF CGD CGD C C 0 161.879 92.111 7.235 +GBF O1D O1D O O 0 161.622 92.079 8.408 +GBF O2D O2D O O 0 161.994 93.243 6.523 +GBF CED CED C CH3 0 163.160 94.074 6.768 +GBF C1 C1 C CH2 0 162.390 88.675 3.004 +GBF C2 C2 C C1 0 162.552 87.459 2.155 +GBF C3 C3 C C 0 161.617 86.602 1.723 +GBF C4 C4 C CH3 0 161.757 85.942 0.369 +GBF C5 C5 C CH2 0 160.439 86.111 2.549 +GBF C6 C6 C CH2 0 160.775 84.865 3.395 +GBF C7 C7 C C1 0 159.908 84.626 4.608 +GBF C8 C8 C C 0 160.088 83.791 5.647 +GBF C9 C9 C CH3 0 161.413 83.188 6.066 +GBF C10 C10 C CH2 0 158.897 83.325 6.465 +GBF C11 C11 C CH2 0 158.110 82.167 5.828 +GBF C12 C12 C C1 0 157.049 81.633 6.755 +GBF C13 C13 C C 0 157.108 80.699 7.709 +GBF C14 C14 C CH3 0 158.073 79.523 7.747 +GBF C15 C15 C CH3 0 156.114 80.702 8.860 +GBF HHB HHB H H 0 155.464 89.183 5.448 +GBF HHC HHC H H 0 156.076 85.023 9.953 +GBF HHD HHD H H 0 162.249 85.355 9.436 +GBF HMA3 HMA3 H H 0 155.928 90.459 3.606 +GBF HMA1 HMA1 H H 0 157.104 91.212 2.880 +GBF HMA2 HMA2 H H 0 156.342 91.911 4.080 +GBF HAA2 HAA2 H H 0 160.442 92.262 4.422 +GBF HAA1 HAA1 H H 0 159.082 92.595 3.735 +GBF HBA1 HBA1 H H 0 160.071 92.008 1.902 +GBF HBA2 HBA2 H H 0 159.718 90.529 2.344 +GBF HMB3 HMB3 H H 0 152.917 86.595 6.019 +GBF HMB2 HMB2 H H 0 153.637 87.789 5.287 +GBF HMB1 HMB1 H H 0 152.846 88.053 6.633 +GBF HAB HAB H H 0 152.843 85.642 8.272 +GBF H1 H1 H H 0 153.841 85.090 9.372 +GBF HBB3 HBB3 H H 0 153.101 83.321 8.018 +GBF HBB2 HBB2 H H 0 154.671 83.501 7.830 +GBF H3 H3 H H 0 153.668 84.053 6.724 +GBF HMC2 HMC2 H H 0 158.275 82.527 11.547 +GBF HMC3 HMC3 H H 0 156.924 83.204 11.101 +GBF HMC1 HMC1 H H 0 157.713 83.770 12.351 +GBF HAC1 HAC1 H H 0 160.577 83.350 12.143 +GBF H4 H4 H H 0 161.749 84.139 11.424 +GBF HBC3 HBC3 H H 0 162.011 81.833 11.067 +GBF HBC2 HBC2 H H 0 161.753 82.553 9.671 +GBF HBC1 HBC1 H H 0 160.574 81.759 10.387 +GBF HMD1 HMD1 H H 0 165.018 87.752 8.273 +GBF HMD2 HMD2 H H 0 164.438 86.388 8.839 +GBF HMD3 HMD3 H H 0 164.422 87.693 9.742 +GBF HBD HBD H H 0 162.233 91.135 5.441 +GBF HED1 HED1 H H 0 163.161 94.364 7.695 +GBF HED3 HED3 H H 0 163.131 94.850 6.186 +GBF HED2 HED2 H H 0 163.965 93.562 6.585 +GBF H12 H12 H H 0 161.742 88.519 3.725 +GBF H11 H11 H H 0 163.251 88.934 3.398 +GBF H2 H2 H H 0 163.408 87.388 1.764 +GBF H41 H41 H H 0 162.518 86.311 -0.108 +GBF H43 H43 H H 0 160.955 86.095 -0.154 +GBF H42 H42 H H 0 161.888 84.988 0.482 +GBF H52 H52 H H 0 159.690 85.897 1.953 +GBF H51 H51 H H 0 160.140 86.828 3.145 +GBF H62 H62 H H 0 161.708 84.928 3.679 +GBF H61 H61 H H 0 160.728 84.076 2.818 +GBF H71 H71 H H 0 159.068 85.074 4.576 +GBF H92 H92 H H 0 162.147 83.647 5.632 +GBF H93 H93 H H 0 161.435 82.251 5.819 +GBF H91 H91 H H 0 161.525 83.268 7.026 +GBF H102 H102 H H 0 158.288 84.082 6.593 +GBF H101 H101 H H 0 159.203 83.047 7.355 +GBF H111 H111 H H 0 158.728 81.451 5.584 +GBF H112 H112 H H 0 157.687 82.482 5.004 +GBF H121 H121 H H 0 156.238 82.126 6.700 +GBF H142 H142 H H 0 158.568 79.467 6.915 +GBF H141 H141 H H 0 157.582 78.694 7.871 +GBF H143 H143 H H 0 158.697 79.637 8.480 +GBF H152 H152 H H 0 155.568 81.504 8.832 +GBF H151 H151 H H 0 156.590 80.678 9.706 +GBF H5 H5 H H 0 155.537 79.925 8.796 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GBF CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +GBF CHB C(C[5a]C[5a]N[5a])2(H) +GBF CHC C(C[5a]C[5a]N[5a])2(H) +GBF CHD C(C[5a]C[5a]N[5a])2(H) +GBF NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +GBF C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +GBF C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +GBF C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GBF C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF CMA C(C[5a]C[5a]2)(H)3 +GBF CAA C(C[5a]C[5a]2)(CCHH)(H)2 +GBF CBA C(CC[5a]HH)(COO)(H)2 +GBF CGA C(CCHH)(OC)(O) +GBF O1A O(CCO) +GBF O2A O(CCHH)(CCO) +GBF NB N[5a](C[5a]C[5a]C)2{2|C<4>} +GBF C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GBF C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GBF C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF CMB C(C[5a]C[5a]2)(H)3 +GBF CAB C(C[5a]C[5a]2)(CH3)(H)2 +GBF CBB C(CC[5a]HH)(H)3 +GBF NC N[5a](C[5a]C[5a]C)2{2|C<4>} +GBF C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GBF C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GBF C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GBF CMC C(C[5a]C[5a]2)(H)3 +GBF CAC C(C[5a]C[5a]2)(CH3)(H)2 +GBF CBC C(CC[5a]HH)(H)3 +GBF ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +GBF C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +GBF C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +GBF C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +GBF C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +GBF CMD C(C[5a]C[5,5a]C[5a])(H)3 +GBF CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +GBF OBD O(C[5]C[5,5a]C[5]) +GBF CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +GBF CGD C(C[5]C[5]2H)(OC)(O) +GBF O1D O(CC[5]O) +GBF O2D O(CC[5]O)(CH3) +GBF CED C(OC)(H)3 +GBF C1 C(CCH)(OC)(H)2 +GBF C2 C(CHHO)(CCC)(H) +GBF C3 C(CCHH)(CH3)(CCH) +GBF C4 C(CCC)(H)3 +GBF C5 C(CCHH)(CCC)(H)2 +GBF C6 C(CCHH)(CCH)(H)2 +GBF C7 C(CCHH)(CCC)(H) +GBF C8 C(CCHH)(CH3)(CCH) +GBF C9 C(CCC)(H)3 +GBF C10 C(CCHH)(CCC)(H)2 +GBF C11 C(CCHH)(CCH)(H)2 +GBF C12 C(CCHH)(CCC)(H) +GBF C13 C(CH3)2(CCH) +GBF C14 C(CCC)(H)3 +GBF C15 C(CCC)(H)3 +GBF HHB H(CC[5a]2) +GBF HHC H(CC[5a]2) +GBF HHD H(CC[5a]2) +GBF HMA3 H(CC[5a]HH) +GBF HMA1 H(CC[5a]HH) +GBF HMA2 H(CC[5a]HH) +GBF HAA2 H(CC[5a]CH) +GBF HAA1 H(CC[5a]CH) +GBF HBA1 H(CCCH) +GBF HBA2 H(CCCH) +GBF HMB3 H(CC[5a]HH) +GBF HMB2 H(CC[5a]HH) +GBF HMB1 H(CC[5a]HH) +GBF HAB H(CC[5a]CH) +GBF H1 H(CC[5a]CH) +GBF HBB3 H(CCHH) +GBF HBB2 H(CCHH) +GBF H3 H(CCHH) +GBF HMC2 H(CC[5a]HH) +GBF HMC3 H(CC[5a]HH) +GBF HMC1 H(CC[5a]HH) +GBF HAC1 H(CC[5a]CH) +GBF H4 H(CC[5a]CH) +GBF HBC3 H(CCHH) +GBF HBC2 H(CCHH) +GBF HBC1 H(CCHH) +GBF HMD1 H(CC[5a]HH) +GBF HMD2 H(CC[5a]HH) +GBF HMD3 H(CC[5a]HH) +GBF HBD H(C[5]C[5]2C) +GBF HED1 H(CHHO) +GBF HED3 H(CHHO) +GBF HED2 H(CHHO) +GBF H12 H(CCHO) +GBF H11 H(CCHO) +GBF H2 H(CCC) +GBF H41 H(CCHH) +GBF H43 H(CCHH) +GBF H42 H(CCHH) +GBF H52 H(CCCH) +GBF H51 H(CCCH) +GBF H62 H(CCCH) +GBF H61 H(CCCH) +GBF H71 H(CCC) +GBF H92 H(CCHH) +GBF H93 H(CCHH) +GBF H91 H(CCHH) +GBF H102 H(CCCH) +GBF H101 H(CCCH) +GBF H111 H(CCCH) +GBF H112 H(CCCH) +GBF H121 H(CCC) +GBF H142 H(CCHH) +GBF H141 H(CCHH) +GBF H143 H(CCHH) +GBF H152 H(CCHH) +GBF H151 H(CCHH) +GBF H5 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GBF MG NA SING n 2.13 0.09 2.13 0.09 +GBF MG NB SING n 2.13 0.09 2.13 0.09 +GBF MG NC SING n 2.13 0.09 2.13 0.09 +GBF MG ND SING n 2.13 0.09 2.13 0.09 +GBF CHA C1A DOUBLE n 1.456 0.0115 1.456 0.0115 +GBF CHA C4D SINGLE n 1.462 0.0200 1.462 0.0200 +GBF CHA CBD SINGLE n 1.493 0.0200 1.493 0.0200 +GBF CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +GBF CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +GBF CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +GBF CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +GBF CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +GBF CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +GBF NA C1A SINGLE y 1.385 0.0100 1.385 0.0100 +GBF NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +GBF C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +GBF C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +GBF C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +GBF C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +GBF C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +GBF CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +GBF CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +GBF CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +GBF CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +GBF O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +GBF NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +GBF NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +GBF C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +GBF C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +GBF C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +GBF C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +GBF C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +GBF CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +GBF NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +GBF NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +GBF C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +GBF C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +GBF C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +GBF C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +GBF C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +GBF CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +GBF ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +GBF ND C4D DOUBLE y 1.322 0.0200 1.322 0.0200 +GBF C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +GBF C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +GBF C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +GBF C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +GBF C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +GBF CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +GBF CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +GBF CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +GBF CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +GBF CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +GBF O2D CED SINGLE n 1.449 0.0100 1.449 0.0100 +GBF C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +GBF C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +GBF C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +GBF C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +GBF C5 C6 SINGLE n 1.530 0.0200 1.530 0.0200 +GBF C6 C7 SINGLE n 1.499 0.0144 1.499 0.0144 +GBF C7 C8 DOUBLE n 1.334 0.0100 1.334 0.0100 +GBF C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +GBF C8 C10 SINGLE n 1.510 0.0101 1.510 0.0101 +GBF C10 C11 SINGLE n 1.530 0.0200 1.530 0.0200 +GBF C11 C12 SINGLE n 1.499 0.0144 1.499 0.0144 +GBF C12 C13 DOUBLE n 1.327 0.0100 1.327 0.0100 +GBF C13 C14 SINGLE n 1.497 0.0185 1.497 0.0185 +GBF C13 C15 SINGLE n 1.497 0.0185 1.497 0.0185 +GBF CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +GBF CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +GBF CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +GBF CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +GBF CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +GBF CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +GBF CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +GBF CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CAB HAB SINGLE n 1.092 0.0100 0.985 0.0107 +GBF CAB H1 SINGLE n 1.092 0.0100 0.985 0.0107 +GBF CBB HBB3 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CBB HBB2 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CBB H3 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +GBF CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +GBF CAC H4 SINGLE n 1.092 0.0100 0.985 0.0107 +GBF CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +GBF CMD HMD1 SINGLE n 1.092 0.0100 0.972 0.0113 +GBF CMD HMD2 SINGLE n 1.092 0.0100 0.972 0.0113 +GBF CMD HMD3 SINGLE n 1.092 0.0100 0.972 0.0113 +GBF CBD HBD SINGLE n 1.092 0.0100 0.986 0.0145 +GBF CED HED1 SINGLE n 1.092 0.0100 0.971 0.0163 +GBF CED HED3 SINGLE n 1.092 0.0100 0.971 0.0163 +GBF CED HED2 SINGLE n 1.092 0.0100 0.971 0.0163 +GBF C1 H12 SINGLE n 1.092 0.0100 0.982 0.0200 +GBF C1 H11 SINGLE n 1.092 0.0100 0.982 0.0200 +GBF C2 H2 SINGLE n 1.085 0.0150 0.943 0.0155 +GBF C4 H41 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C4 H43 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C4 H42 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C5 H52 SINGLE n 1.092 0.0100 0.979 0.0156 +GBF C5 H51 SINGLE n 1.092 0.0100 0.979 0.0156 +GBF C6 H62 SINGLE n 1.092 0.0100 0.978 0.0196 +GBF C6 H61 SINGLE n 1.092 0.0100 0.978 0.0196 +GBF C7 H71 SINGLE n 1.085 0.0150 0.949 0.0200 +GBF C9 H92 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C9 H93 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C9 H91 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C10 H102 SINGLE n 1.092 0.0100 0.979 0.0156 +GBF C10 H101 SINGLE n 1.092 0.0100 0.979 0.0156 +GBF C11 H111 SINGLE n 1.092 0.0100 0.978 0.0196 +GBF C11 H112 SINGLE n 1.092 0.0100 0.978 0.0196 +GBF C12 H121 SINGLE n 1.085 0.0150 0.949 0.0200 +GBF C14 H142 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C14 H141 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C14 H143 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C15 H152 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C15 H151 SINGLE n 1.092 0.0100 0.969 0.0191 +GBF C15 H5 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GBF C1A CHA C4D 127.812 3.00 +GBF C1A CHA CBD 123.255 3.00 +GBF C4D CHA CBD 108.933 1.50 +GBF C4A CHB C1B 124.237 3.00 +GBF C4A CHB HHB 117.882 3.00 +GBF C1B CHB HHB 117.882 3.00 +GBF C4B CHC C1C 124.237 3.00 +GBF C4B CHC HHC 117.882 3.00 +GBF C1C CHC HHC 117.882 3.00 +GBF C4C CHD C1D 124.237 3.00 +GBF C4C CHD HHD 117.882 3.00 +GBF C1D CHD HHD 117.882 3.00 +GBF C1A NA C4A 106.500 1.50 +GBF CHA C1A NA 124.109 3.00 +GBF CHA C1A C2A 127.088 3.00 +GBF NA C1A C2A 108.803 1.50 +GBF C1A C2A C3A 107.869 3.00 +GBF C1A C2A CAA 125.388 3.00 +GBF C3A C2A CAA 126.743 3.00 +GBF C2A C3A C4A 107.569 3.00 +GBF C2A C3A CMA 124.626 2.45 +GBF C4A C3A CMA 127.805 1.50 +GBF CHB C4A NA 122.493 3.00 +GBF CHB C4A C3A 128.248 3.00 +GBF NA C4A C3A 109.259 1.50 +GBF C3A CMA HMA3 109.572 1.50 +GBF C3A CMA HMA1 109.572 1.50 +GBF C3A CMA HMA2 109.572 1.50 +GBF HMA3 CMA HMA1 109.322 1.87 +GBF HMA3 CMA HMA2 109.322 1.87 +GBF HMA1 CMA HMA2 109.322 1.87 +GBF C2A CAA CBA 114.394 2.00 +GBF C2A CAA HAA2 109.035 1.50 +GBF C2A CAA HAA1 109.035 1.50 +GBF CBA CAA HAA2 108.631 1.50 +GBF CBA CAA HAA1 108.631 1.50 +GBF HAA2 CAA HAA1 107.419 2.31 +GBF CAA CBA CGA 113.785 2.65 +GBF CAA CBA HBA1 108.790 1.50 +GBF CAA CBA HBA2 108.790 1.50 +GBF CGA CBA HBA1 109.053 1.50 +GBF CGA CBA HBA2 109.053 1.50 +GBF HBA1 CBA HBA2 107.505 1.50 +GBF CBA CGA O1A 125.323 1.50 +GBF CBA CGA O2A 111.612 3.00 +GBF O1A CGA O2A 123.065 1.56 +GBF CGA O2A C1 116.186 3.00 +GBF C1B NB C4B 105.249 3.00 +GBF CHB C1B NB 122.751 3.00 +GBF CHB C1B C2B 128.506 3.00 +GBF NB C1B C2B 108.743 1.50 +GBF C1B C2B C3B 108.632 3.00 +GBF C1B C2B CMB 126.624 1.50 +GBF C3B C2B CMB 124.744 3.00 +GBF C2B C3B C4B 108.632 3.00 +GBF C2B C3B CAB 125.891 1.50 +GBF C4B C3B CAB 125.476 3.00 +GBF CHC C4B NB 122.751 3.00 +GBF CHC C4B C3B 128.506 3.00 +GBF NB C4B C3B 108.743 1.50 +GBF C2B CMB HMB3 109.572 1.50 +GBF C2B CMB HMB2 109.572 1.50 +GBF C2B CMB HMB1 109.572 1.50 +GBF HMB3 CMB HMB2 109.322 1.87 +GBF HMB3 CMB HMB1 109.322 1.87 +GBF HMB2 CMB HMB1 109.322 1.87 +GBF C3B CAB CBB 112.705 1.50 +GBF C3B CAB HAB 109.068 1.50 +GBF C3B CAB H1 109.068 1.50 +GBF CBB CAB HAB 108.996 1.50 +GBF CBB CAB H1 108.996 1.50 +GBF HAB CAB H1 107.849 1.50 +GBF CAB CBB HBB3 109.532 1.50 +GBF CAB CBB HBB2 109.532 1.50 +GBF CAB CBB H3 109.532 1.50 +GBF HBB3 CBB HBB2 109.323 2.47 +GBF HBB3 CBB H3 109.323 2.47 +GBF HBB2 CBB H3 109.323 2.47 +GBF C1C NC C4C 105.249 3.00 +GBF CHC C1C NC 122.751 3.00 +GBF CHC C1C C2C 128.506 3.00 +GBF NC C1C C2C 108.743 1.50 +GBF C1C C2C C3C 108.632 3.00 +GBF C1C C2C CMC 126.624 1.50 +GBF C3C C2C CMC 124.744 3.00 +GBF C2C C3C C4C 108.632 3.00 +GBF C2C C3C CAC 125.891 1.50 +GBF C4C C3C CAC 125.476 3.00 +GBF CHD C4C NC 122.751 3.00 +GBF CHD C4C C3C 128.506 3.00 +GBF NC C4C C3C 108.743 1.50 +GBF C2C CMC HMC2 109.572 1.50 +GBF C2C CMC HMC3 109.572 1.50 +GBF C2C CMC HMC1 109.572 1.50 +GBF HMC2 CMC HMC3 109.322 1.87 +GBF HMC2 CMC HMC1 109.322 1.87 +GBF HMC3 CMC HMC1 109.322 1.87 +GBF C3C CAC CBC 112.705 1.50 +GBF C3C CAC HAC1 109.068 1.50 +GBF C3C CAC H4 109.068 1.50 +GBF CBC CAC HAC1 108.996 1.50 +GBF CBC CAC H4 108.996 1.50 +GBF HAC1 CAC H4 107.849 1.50 +GBF CAC CBC HBC3 109.532 1.50 +GBF CAC CBC HBC2 109.532 1.50 +GBF CAC CBC HBC1 109.532 1.50 +GBF HBC3 CBC HBC2 109.323 2.47 +GBF HBC3 CBC HBC1 109.323 2.47 +GBF HBC2 CBC HBC1 109.323 2.47 +GBF C1D ND C4D 105.587 1.50 +GBF CHD C1D ND 122.485 3.00 +GBF CHD C1D C2D 128.239 3.00 +GBF ND C1D C2D 109.276 1.50 +GBF C1D C2D C3D 107.874 3.00 +GBF C1D C2D CMD 126.185 3.00 +GBF C3D C2D CMD 125.941 2.54 +GBF C2D C3D C4D 108.353 3.00 +GBF C2D C3D CAD 143.145 2.44 +GBF C4D C3D CAD 108.502 3.00 +GBF CHA C4D ND 138.251 3.00 +GBF CHA C4D C3D 112.839 3.00 +GBF ND C4D C3D 108.910 3.00 +GBF C2D CMD HMD1 109.553 1.50 +GBF C2D CMD HMD2 109.553 1.50 +GBF C2D CMD HMD3 109.553 1.50 +GBF HMD1 CMD HMD2 109.464 1.50 +GBF HMD1 CMD HMD3 109.464 1.50 +GBF HMD2 CMD HMD3 109.464 1.50 +GBF C3D CAD OBD 130.496 1.50 +GBF C3D CAD CBD 106.575 1.50 +GBF OBD CAD CBD 122.928 1.50 +GBF CHA CBD CAD 104.366 1.50 +GBF CHA CBD CGD 112.645 1.50 +GBF CHA CBD HBD 109.295 1.50 +GBF CAD CBD CGD 108.936 3.00 +GBF CAD CBD HBD 112.478 3.00 +GBF CGD CBD HBD 108.862 1.97 +GBF CBD CGD O1D 124.240 1.50 +GBF CBD CGD O2D 111.943 1.50 +GBF O1D CGD O2D 123.817 1.75 +GBF CGD O2D CED 116.110 1.50 +GBF O2D CED HED1 109.385 1.50 +GBF O2D CED HED3 109.385 1.50 +GBF O2D CED HED2 109.385 1.50 +GBF HED1 CED HED3 109.526 2.98 +GBF HED1 CED HED2 109.526 2.98 +GBF HED3 CED HED2 109.526 2.98 +GBF O2A C1 C2 109.743 3.00 +GBF O2A C1 H12 109.337 1.50 +GBF O2A C1 H11 109.337 1.50 +GBF C2 C1 H12 109.744 1.70 +GBF C2 C1 H11 109.744 1.70 +GBF H12 C1 H11 108.530 1.50 +GBF C1 C2 C3 126.687 1.50 +GBF C1 C2 H2 116.859 3.00 +GBF C3 C2 H2 116.454 1.50 +GBF C2 C3 C4 123.136 3.00 +GBF C2 C3 C5 121.464 3.00 +GBF C4 C3 C5 115.400 1.50 +GBF C3 C4 H41 109.593 1.50 +GBF C3 C4 H43 109.593 1.50 +GBF C3 C4 H42 109.593 1.50 +GBF H41 C4 H43 109.310 2.16 +GBF H41 C4 H42 109.310 2.16 +GBF H43 C4 H42 109.310 2.16 +GBF C3 C5 C6 113.569 3.00 +GBF C3 C5 H52 108.787 1.50 +GBF C3 C5 H51 108.787 1.50 +GBF C6 C5 H52 108.900 1.50 +GBF C6 C5 H51 108.900 1.50 +GBF H52 C5 H51 107.670 1.50 +GBF C5 C6 C7 112.257 3.00 +GBF C5 C6 H62 109.163 1.50 +GBF C5 C6 H61 109.163 1.50 +GBF C7 C6 H62 109.189 1.50 +GBF C7 C6 H61 109.189 1.50 +GBF H62 C6 H61 107.682 2.95 +GBF C6 C7 C8 128.138 1.50 +GBF C6 C7 H71 115.645 2.32 +GBF C8 C7 H71 116.218 1.50 +GBF C7 C8 C9 123.875 1.50 +GBF C7 C8 C10 121.019 1.50 +GBF C9 C8 C10 115.106 1.50 +GBF C8 C9 H92 109.593 1.50 +GBF C8 C9 H93 109.593 1.50 +GBF C8 C9 H91 109.593 1.50 +GBF H92 C9 H93 109.310 2.16 +GBF H92 C9 H91 109.310 2.16 +GBF H93 C9 H91 109.310 2.16 +GBF C8 C10 C11 113.569 3.00 +GBF C8 C10 H102 108.787 1.50 +GBF C8 C10 H101 108.787 1.50 +GBF C11 C10 H102 108.900 1.50 +GBF C11 C10 H101 108.900 1.50 +GBF H102 C10 H101 107.670 1.50 +GBF C10 C11 C12 112.257 3.00 +GBF C10 C11 H111 109.163 1.50 +GBF C10 C11 H112 109.163 1.50 +GBF C12 C11 H111 109.189 1.50 +GBF C12 C11 H112 109.189 1.50 +GBF H111 C11 H112 107.682 2.95 +GBF C11 C12 C13 128.168 1.83 +GBF C11 C12 H121 115.670 2.32 +GBF C13 C12 H121 116.162 1.50 +GBF C12 C13 C14 122.695 2.79 +GBF C12 C13 C15 122.691 2.79 +GBF C14 C13 C15 114.605 1.50 +GBF C13 C14 H142 109.631 1.50 +GBF C13 C14 H141 109.631 1.50 +GBF C13 C14 H143 109.631 1.50 +GBF H142 C14 H141 109.310 2.16 +GBF H142 C14 H143 109.310 2.16 +GBF H141 C14 H143 109.310 2.16 +GBF C13 C15 H152 109.631 1.50 +GBF C13 C15 H151 109.631 1.50 +GBF C13 C15 H5 109.631 1.50 +GBF H152 C15 H151 109.310 2.16 +GBF H152 C15 H5 109.310 2.16 +GBF H151 C15 H5 109.310 2.16 +GBF NA MG NB 90.0 5.0 +GBF NA MG NC 180.0 5.0 +GBF NA MG ND 90.0 5.0 +GBF NB MG NC 90.0 5.0 +GBF NB MG ND 180.0 5.0 +GBF NC MG ND 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GBF sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 +GBF sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 +GBF sp2_sp3_11 C1A CHA CBD CGD -60.000 20.0 6 +GBF sp2_sp2_65 C2A C1A CHA CBD 180.000 5.0 2 +GBF sp2_sp2_68 NA C1A CHA C4D 180.000 5.0 2 +GBF sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +GBF sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +GBF sp2_sp2_95 CBA CGA O2A C1 180.000 5.0 2 +GBF sp3_sp3_10 C2 C1 O2A CGA 180.000 20.0 3 +GBF const_15 C2B C1B NB C4B 0.000 0.0 1 +GBF const_97 C3B C4B NB C1B 0.000 0.0 1 +GBF const_17 NB C1B C2B C3B 0.000 0.0 1 +GBF const_20 CHB C1B C2B CMB 0.000 0.0 1 +GBF const_21 C1B C2B C3B C4B 0.000 0.0 1 +GBF const_24 CMB C2B C3B CAB 0.000 0.0 1 +GBF sp2_sp3_31 C1B C2B CMB HMB3 150.000 20.0 6 +GBF const_25 C2B C3B C4B NB 0.000 0.0 1 +GBF const_28 CAB C3B C4B CHC 0.000 0.0 1 +GBF sp2_sp3_38 C2B C3B CAB CBB -90.000 20.0 6 +GBF sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 +GBF sp2_sp2_76 NB C1B CHB HHB 180.000 5.0 2 +GBF sp2_sp2_69 C3A C4A CHB C1B 180.000 5.0 2 +GBF sp2_sp2_72 NA C4A CHB HHB 180.000 5.0 2 +GBF sp3_sp3_13 C3B CAB CBB HBB3 180.000 10.0 3 +GBF const_29 C2C C1C NC C4C 0.000 0.0 1 +GBF const_99 C3C C4C NC C1C 0.000 0.0 1 +GBF const_31 NC C1C C2C C3C 0.000 0.0 1 +GBF const_34 CHC C1C C2C CMC 0.000 0.0 1 +GBF const_35 C1C C2C C3C C4C 0.000 0.0 1 +GBF const_38 CMC C2C C3C CAC 0.000 0.0 1 +GBF sp2_sp3_43 C1C C2C CMC HMC2 150.000 20.0 6 +GBF const_39 C2C C3C C4C NC 0.000 0.0 1 +GBF const_42 CAC C3C C4C CHD 0.000 0.0 1 +GBF sp2_sp3_50 C2C C3C CAC CBC -90.000 20.0 6 +GBF sp3_sp3_22 C3C CAC CBC HBC3 180.000 10.0 3 +GBF sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 +GBF sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 +GBF sp2_sp2_81 C2C C1C CHC C4B 180.000 5.0 2 +GBF sp2_sp2_84 NC C1C CHC HHC 180.000 5.0 2 +GBF const_43 C2D C1D ND C4D 0.000 0.0 1 +GBF const_101 C3D C4D ND C1D 0.000 0.0 1 +GBF const_45 ND C1D C2D C3D 0.000 0.0 1 +GBF const_48 CHD C1D C2D CMD 0.000 0.0 1 +GBF const_49 C1D C2D C3D C4D 0.000 0.0 1 +GBF const_52 CMD C2D C3D CAD 0.000 0.0 1 +GBF sp2_sp3_55 C1D C2D CMD HMD1 150.000 20.0 6 +GBF const_53 C2D C3D C4D ND 0.000 0.0 1 +GBF const_56 CAD C3D C4D CHA 0.000 0.0 1 +GBF sp2_sp2_61 C4D C3D CAD CBD 0.000 5.0 1 +GBF sp2_sp2_64 C2D C3D CAD OBD 0.000 5.0 1 +GBF sp2_sp3_5 OBD CAD CBD CGD -60.000 20.0 6 +GBF sp2_sp3_61 O1D CGD CBD CHA 0.000 20.0 6 +GBF sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 +GBF sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 +GBF sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 +GBF sp2_sp2_92 ND C1D CHD HHD 180.000 5.0 2 +GBF sp2_sp2_103 CBD CGD O2D CED 180.000 5.0 2 +GBF sp3_sp3_32 HED1 CED O2D CGD -60.000 20.0 3 +GBF sp2_sp3_68 C3 C2 C1 O2A 120.000 20.0 6 +GBF sp2_sp2_105 C1 C2 C3 C5 180.000 5.0 2 +GBF sp2_sp2_108 H2 C2 C3 C4 180.000 5.0 2 +GBF sp2_sp3_73 C2 C3 C4 H41 0.000 20.0 6 +GBF sp2_sp3_80 C2 C3 C5 C6 120.000 20.0 6 +GBF sp3_sp3_35 C3 C5 C6 C7 180.000 10.0 3 +GBF sp2_sp3_86 C8 C7 C6 C5 120.000 20.0 6 +GBF const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +GBF const_93 C3A C4A NA C1A 0.000 0.0 1 +GBF sp2_sp2_109 C6 C7 C8 C10 180.000 5.0 2 +GBF sp2_sp2_112 H71 C7 C8 C9 180.000 5.0 2 +GBF sp2_sp3_91 C7 C8 C9 H92 0.000 20.0 6 +GBF sp2_sp3_98 C7 C8 C10 C11 120.000 20.0 6 +GBF sp3_sp3_44 C8 C10 C11 C12 180.000 10.0 3 +GBF sp2_sp3_104 C13 C12 C11 C10 120.000 20.0 6 +GBF sp2_sp2_113 C11 C12 C13 C14 180.000 5.0 2 +GBF sp2_sp2_116 H121 C12 C13 C15 180.000 5.0 2 +GBF sp2_sp3_109 C12 C13 C14 H142 0.000 20.0 6 +GBF sp2_sp3_115 C12 C13 C15 H152 0.000 20.0 6 +GBF const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +GBF const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +GBF sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 +GBF const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +GBF const_10 CAA C2A C3A CMA 0.000 0.0 1 +GBF const_11 C2A C3A C4A NA 0.000 0.0 1 +GBF const_14 CMA C3A C4A CHB 0.000 0.0 1 +GBF sp2_sp3_19 C2A C3A CMA HMA3 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GBF chir_1 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GBF plan-1 C1B 0.020 +GBF plan-1 C2B 0.020 +GBF plan-1 C3B 0.020 +GBF plan-1 C4B 0.020 +GBF plan-1 CAB 0.020 +GBF plan-1 CHB 0.020 +GBF plan-1 CHC 0.020 +GBF plan-1 CMB 0.020 +GBF plan-1 NB 0.020 +GBF plan-2 C1C 0.020 +GBF plan-2 C2C 0.020 +GBF plan-2 C3C 0.020 +GBF plan-2 C4C 0.020 +GBF plan-2 CAC 0.020 +GBF plan-2 CHC 0.020 +GBF plan-2 CHD 0.020 +GBF plan-2 CMC 0.020 +GBF plan-2 NC 0.020 +GBF plan-3 C1D 0.020 +GBF plan-3 C2D 0.020 +GBF plan-3 C3D 0.020 +GBF plan-3 C4D 0.020 +GBF plan-3 CAD 0.020 +GBF plan-3 CHA 0.020 +GBF plan-3 CHD 0.020 +GBF plan-3 CMD 0.020 +GBF plan-3 ND 0.020 +GBF plan-4 C1A 0.020 +GBF plan-4 C2A 0.020 +GBF plan-4 C3A 0.020 +GBF plan-4 C4A 0.020 +GBF plan-4 CAA 0.020 +GBF plan-4 CHA 0.020 +GBF plan-4 CHB 0.020 +GBF plan-4 CMA 0.020 +GBF plan-4 NA 0.020 +GBF plan-5 C1A 0.020 +GBF plan-5 C4D 0.020 +GBF plan-5 CBD 0.020 +GBF plan-5 CHA 0.020 +GBF plan-6 C1B 0.020 +GBF plan-6 C4A 0.020 +GBF plan-6 CHB 0.020 +GBF plan-6 HHB 0.020 +GBF plan-7 C1C 0.020 +GBF plan-7 C4B 0.020 +GBF plan-7 CHC 0.020 +GBF plan-7 HHC 0.020 +GBF plan-8 C1D 0.020 +GBF plan-8 C4C 0.020 +GBF plan-8 CHD 0.020 +GBF plan-8 HHD 0.020 +GBF plan-9 CBA 0.020 +GBF plan-9 CGA 0.020 +GBF plan-9 O1A 0.020 +GBF plan-9 O2A 0.020 +GBF plan-10 C3D 0.020 +GBF plan-10 CAD 0.020 +GBF plan-10 CBD 0.020 +GBF plan-10 OBD 0.020 +GBF plan-11 CBD 0.020 +GBF plan-11 CGD 0.020 +GBF plan-11 O1D 0.020 +GBF plan-11 O2D 0.020 +GBF plan-12 C1 0.020 +GBF plan-12 C2 0.020 +GBF plan-12 C3 0.020 +GBF plan-12 H2 0.020 +GBF plan-13 C2 0.020 +GBF plan-13 C3 0.020 +GBF plan-13 C4 0.020 +GBF plan-13 C5 0.020 +GBF plan-14 C6 0.020 +GBF plan-14 C7 0.020 +GBF plan-14 C8 0.020 +GBF plan-14 H71 0.020 +GBF plan-15 C10 0.020 +GBF plan-15 C7 0.020 +GBF plan-15 C8 0.020 +GBF plan-15 C9 0.020 +GBF plan-16 C11 0.020 +GBF plan-16 C12 0.020 +GBF plan-16 C13 0.020 +GBF plan-16 H121 0.020 +GBF plan-17 C12 0.020 +GBF plan-17 C13 0.020 +GBF plan-17 C14 0.020 +GBF plan-17 C15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GBF ring-1 CHA NO +GBF ring-1 C3D NO +GBF ring-1 C4D NO +GBF ring-1 CAD NO +GBF ring-1 CBD NO +GBF ring-2 NB YES +GBF ring-2 C1B YES +GBF ring-2 C2B YES +GBF ring-2 C3B YES +GBF ring-2 C4B YES +GBF ring-3 NC YES +GBF ring-3 C1C YES +GBF ring-3 C2C YES +GBF ring-3 C3C YES +GBF ring-3 C4C YES +GBF ring-4 ND YES +GBF ring-4 C1D YES +GBF ring-4 C2D YES +GBF ring-4 C3D YES +GBF ring-4 C4D YES +GBF ring-5 NA YES +GBF ring-5 C1A YES +GBF ring-5 C2A YES +GBF ring-5 C3A YES +GBF ring-5 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GBF acedrg 290 "dictionary generator" +GBF acedrg_database 12 "data source" +GBF rdkit 2019.09.1 "Chemoinformatics tool" +GBF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GBF servalcat 0.4.62 'optimization tool' diff --git a/g/GIX.cif b/g/GIX.cif new file mode 100644 index 0000000000..627db89b23 --- /dev/null +++ b/g/GIX.cif @@ -0,0 +1,610 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GIX GIX "PROTOPORPHYRIN IX CONTAINING GA" NON-POLYMER 72 42 . + +data_comp_GIX + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GIX GA GA GA GA 2.00 8.902 -18.932 -2.006 +GIX NA NA N NRD5 -1 8.500 -20.207 -3.593 +GIX NB NB N NRD5 0 8.439 -17.321 -3.216 +GIX NC NC N NRD5 -1 9.332 -17.644 -0.411 +GIX ND ND N NRD5 0 9.435 -20.559 -0.822 +GIX C1A C1A C CR5 0 8.427 -21.557 -3.519 +GIX O1A O1A O OC -1 5.554 -24.325 -6.991 +GIX C1B C1B C CR5 0 8.353 -17.326 -4.567 +GIX C1C C1C C CR5 0 9.132 -16.306 -0.400 +GIX C1D C1D C CR5 0 9.942 -20.514 0.435 +GIX O1D O1D O OC -1 11.523 -25.796 1.425 +GIX C2A C2A C CR5 0 8.261 -22.063 -4.793 +GIX O2A O2A O O 0 5.044 -22.652 -5.646 +GIX C2B C2B C CR5 0 8.257 -16.016 -5.033 +GIX C2C C2C C CR5 0 9.757 -15.755 0.714 +GIX C2D C2D C CR5 0 9.880 -21.772 0.987 +GIX O2D O2D O O 0 12.474 -24.312 0.098 +GIX C3A C3A C CR5 0 8.202 -20.997 -5.652 +GIX C3B C3B C CR5 0 8.310 -15.155 -3.903 +GIX C3C C3C C CR5 0 10.316 -16.816 1.465 +GIX C3D C3D C CR5 0 9.362 -22.610 0.037 +GIX C4A C4A C CR5 0 8.357 -19.858 -4.897 +GIX C4B C4B C CR5 0 8.354 -16.000 -2.797 +GIX C4C C4C C CR5 0 10.070 -17.969 0.721 +GIX C4D C4D C CR5 0 9.088 -21.844 -1.080 +GIX CAA CAA C CH2 0 8.155 -23.524 -5.150 +GIX CAB CAB C C1 0 8.214 -13.674 -3.824 +GIX CAC CAC C C1 0 11.096 -16.626 2.712 +GIX CAD CAD C CH2 0 9.125 -24.093 0.174 +GIX CBA CBA C CH2 0 6.771 -24.138 -4.951 +GIX CBB CBB C C2 0 8.605 -12.719 -4.635 +GIX CBC CBC C C2 0 12.121 -17.285 3.197 +GIX CBD CBD C CH2 0 10.237 -24.967 -0.401 +GIX CGA CGA C C 0 5.707 -23.669 -5.939 +GIX CGD CGD C C 0 11.510 -25.030 0.439 +GIX CHA CHA C C1 0 8.559 -22.268 -2.313 +GIX CHB CHB C C1 0 8.360 -18.515 -5.323 +GIX CHC CHC C C1 0 8.463 -15.634 -1.434 +GIX CHD CHD C C1 0 10.381 -19.317 1.032 +GIX CMA CMA C CH3 0 8.017 -21.068 -7.147 +GIX CMB CMB C CH3 0 8.149 -15.589 -6.471 +GIX CMC CMC C CH3 0 9.817 -14.301 1.097 +GIX CMD CMD C CH3 0 10.321 -22.183 2.369 +GIX HAA HAA H H 0 8.798 -24.032 -4.608 +GIX HAAA HAAA H H 0 8.423 -23.658 -6.085 +GIX HAB HAB H H 0 7.892 -13.333 -3.004 +GIX HAC HAC H H 0 10.890 -15.853 3.213 +GIX HAD HAD H H 0 8.284 -24.325 -0.278 +GIX HADA HADA H H 0 9.000 -24.326 1.118 +GIX HBA HBA H H 0 6.463 -23.930 -4.039 +GIX HBAA HBAA H H 0 6.849 -25.118 -5.019 +GIX HBB HBB H H 0 8.471 -11.817 -4.396 +GIX HBBA HBBA H H 0 9.005 -12.931 -5.461 +GIX HBC HBC H H 0 12.514 -17.010 4.009 +GIX HBCA HBCA H H 0 12.457 -18.039 2.744 +GIX HBD HBD H H 0 10.471 -24.631 -1.297 +GIX HBDA HBDA H H 0 9.892 -25.883 -0.512 +GIX HHA HHA H H 0 8.326 -23.184 -2.361 +GIX HHB HHB H H 0 8.328 -18.392 -6.261 +GIX HHC HHC H H 0 8.183 -14.753 -1.233 +GIX HHD HHD H H 0 10.893 -19.426 1.818 +GIX HMA HMA H H 0 7.594 -20.256 -7.468 +GIX HMAA HMAA H H 0 7.453 -21.823 -7.378 +GIX HMAB HMAB H H 0 8.882 -21.171 -7.576 +GIX HMB HMB H H 0 7.691 -14.735 -6.527 +GIX HMBA HMBA H H 0 7.645 -16.247 -6.975 +GIX HMBB HMBB H H 0 9.038 -15.503 -6.853 +GIX HMC HMC H H 0 9.674 -14.206 2.053 +GIX HMCA HMCA H H 0 9.130 -13.801 0.630 +GIX HMCB HMCB H H 0 10.688 -13.940 0.866 +GIX HMD HMD H H 0 9.645 -22.749 2.775 +GIX HMDA HMDA H H 0 10.449 -21.401 2.928 +GIX HMDB HMDB H H 0 11.156 -22.674 2.310 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GIX NA N[5a](C[5a]C[5a]C)2{2|C<4>} +GIX NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +GIX NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +GIX ND N[5a](C[5a]C[5a]C)2{2|C<4>} +GIX C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX O1A O(CCO) +GIX C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +GIX C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +GIX C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX O1D O(CCO) +GIX C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GIX O2A O(CCO) +GIX C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GIX C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GIX C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GIX O2D O(CCO) +GIX C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GIX C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +GIX C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +GIX C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +GIX C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +GIX CAA C(C[5a]C[5a]2)(CCHH)(H)2 +GIX CAB C(C[5a]C[5a]2)(CHH)(H) +GIX CAC C(C[5a]C[5a]2)(CHH)(H) +GIX CAD C(C[5a]C[5a]2)(CCHH)(H)2 +GIX CBA C(CC[5a]HH)(COO)(H)2 +GIX CBB C(CC[5a]H)(H)2 +GIX CBC C(CC[5a]H)(H)2 +GIX CBD C(CC[5a]HH)(COO)(H)2 +GIX CGA C(CCHH)(O)2 +GIX CGD C(CCHH)(O)2 +GIX CHA C(C[5a]C[5a]N[5a])2(H) +GIX CHB C(C[5a]C[5a]N[5a])2(H) +GIX CHC C(C[5a]C[5a]N[5a])2(H) +GIX CHD C(C[5a]C[5a]N[5a])2(H) +GIX CMA C(C[5a]C[5a]2)(H)3 +GIX CMB C(C[5a]C[5a]2)(H)3 +GIX CMC C(C[5a]C[5a]2)(H)3 +GIX CMD C(C[5a]C[5a]2)(H)3 +GIX HAA H(CC[5a]CH) +GIX HAAA H(CC[5a]CH) +GIX HAB H(CC[5a]C) +GIX HAC H(CC[5a]C) +GIX HAD H(CC[5a]CH) +GIX HADA H(CC[5a]CH) +GIX HBA H(CCCH) +GIX HBAA H(CCCH) +GIX HBB H(CCH) +GIX HBBA H(CCH) +GIX HBC H(CCH) +GIX HBCA H(CCH) +GIX HBD H(CCCH) +GIX HBDA H(CCCH) +GIX HHA H(CC[5a]2) +GIX HHB H(CC[5a]2) +GIX HHC H(CC[5a]2) +GIX HHD H(CC[5a]2) +GIX HMA H(CC[5a]HH) +GIX HMAA H(CC[5a]HH) +GIX HMAB H(CC[5a]HH) +GIX HMB H(CC[5a]HH) +GIX HMBA H(CC[5a]HH) +GIX HMBB H(CC[5a]HH) +GIX HMC H(CC[5a]HH) +GIX HMCA H(CC[5a]HH) +GIX HMCB H(CC[5a]HH) +GIX HMD H(CC[5a]HH) +GIX HMDA H(CC[5a]HH) +GIX HMDB H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GIX GA NA SING n 1.93 0.2 1.93 0.2 +GIX GA NB SING n 1.93 0.2 1.93 0.2 +GIX GA NC SING n 1.93 0.2 1.93 0.2 +GIX GA ND SING n 1.93 0.2 1.93 0.2 +GIX NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +GIX NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +GIX NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +GIX NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +GIX NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +GIX NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +GIX ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +GIX ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +GIX C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +GIX C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +GIX O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +GIX C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +GIX C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +GIX C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +GIX C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +GIX C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +GIX C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +GIX O1D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +GIX C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +GIX C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +GIX O2A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +GIX C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +GIX C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +GIX C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +GIX C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +GIX C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +GIX C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +GIX O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +GIX C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +GIX C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +GIX C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +GIX C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +GIX C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +GIX C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +GIX C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +GIX C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +GIX C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +GIX C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +GIX C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +GIX C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +GIX CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +GIX CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +GIX CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +GIX CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +GIX CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +GIX CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +GIX CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +GIX CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +GIX CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +GIX CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +GIX CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +GIX CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +GIX CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +GIX CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +GIX CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +GIX CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +GIX CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +GIX CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +GIX CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +GIX CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +GIX CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +GIX CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +GIX CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +GIX CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +GIX CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +GIX CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GIX C1A NA C4A 105.249 3.00 +GIX C1B NB C4B 105.796 3.00 +GIX C1C NC C4C 105.796 3.00 +GIX C1D ND C4D 105.249 3.00 +GIX NA C1A C2A 108.743 1.50 +GIX NA C1A CHA 122.751 3.00 +GIX C2A C1A CHA 128.506 3.00 +GIX NB C1B C2B 109.291 1.50 +GIX NB C1B CHB 122.477 3.00 +GIX C2B C1B CHB 128.232 3.00 +GIX NC C1C C2C 109.291 1.50 +GIX NC C1C CHC 122.477 3.00 +GIX C2C C1C CHC 128.232 3.00 +GIX ND C1D C2D 108.743 1.50 +GIX ND C1D CHD 122.751 3.00 +GIX C2D C1D CHD 128.506 3.00 +GIX C1A C2A C3A 108.632 3.00 +GIX C1A C2A CAA 125.377 3.00 +GIX C3A C2A CAA 125.990 1.50 +GIX C1B C2B C3B 108.186 3.00 +GIX C1B C2B CMB 126.778 1.50 +GIX C3B C2B CMB 125.036 3.00 +GIX C1C C2C C3C 108.186 3.00 +GIX C1C C2C CMC 126.778 1.50 +GIX C3C C2C CMC 125.036 3.00 +GIX C1D C2D C3D 108.632 3.00 +GIX C1D C2D CMD 126.624 1.50 +GIX C3D C2D CMD 124.744 3.00 +GIX C2A C3A C4A 108.632 3.00 +GIX C2A C3A CMA 124.744 3.00 +GIX C4A C3A CMA 126.624 1.50 +GIX C2B C3B C4B 107.432 3.00 +GIX C2B C3B CAB 125.770 3.00 +GIX C4B C3B CAB 126.798 3.00 +GIX C2C C3C C4C 107.432 3.00 +GIX C2C C3C CAC 125.770 3.00 +GIX C4C C3C CAC 126.798 3.00 +GIX C2D C3D C4D 108.632 3.00 +GIX C2D C3D CAD 125.990 1.50 +GIX C4D C3D CAD 125.377 3.00 +GIX NA C4A C3A 108.743 1.50 +GIX NA C4A CHB 122.751 3.00 +GIX C3A C4A CHB 128.506 3.00 +GIX NB C4B C3B 109.294 2.29 +GIX NB C4B CHC 121.757 3.00 +GIX C3B C4B CHC 128.949 3.00 +GIX NC C4C C3C 109.294 2.29 +GIX NC C4C CHD 121.757 3.00 +GIX C3C C4C CHD 128.949 3.00 +GIX ND C4D C3D 108.743 1.50 +GIX ND C4D CHA 122.751 3.00 +GIX C3D C4D CHA 128.506 3.00 +GIX C2A CAA CBA 113.932 3.00 +GIX C2A CAA HAA 109.001 1.50 +GIX C2A CAA HAAA 109.001 1.50 +GIX CBA CAA HAA 108.631 1.50 +GIX CBA CAA HAAA 108.631 1.50 +GIX HAA CAA HAAA 107.419 2.31 +GIX C3B CAB CBB 127.109 3.00 +GIX C3B CAB HAB 116.019 1.61 +GIX CBB CAB HAB 116.872 2.59 +GIX C3C CAC CBC 127.109 3.00 +GIX C3C CAC HAC 116.019 1.61 +GIX CBC CAC HAC 116.872 2.59 +GIX C3D CAD CBD 113.932 3.00 +GIX C3D CAD HAD 109.001 1.50 +GIX C3D CAD HADA 109.001 1.50 +GIX CBD CAD HAD 108.631 1.50 +GIX CBD CAD HADA 108.631 1.50 +GIX HAD CAD HADA 107.419 2.31 +GIX CAA CBA CGA 114.716 3.00 +GIX CAA CBA HBA 108.790 1.50 +GIX CAA CBA HBAA 108.790 1.50 +GIX CGA CBA HBA 108.586 1.50 +GIX CGA CBA HBAA 108.586 1.50 +GIX HBA CBA HBAA 107.505 1.50 +GIX CAB CBB HBB 119.970 1.50 +GIX CAB CBB HBBA 119.970 1.50 +GIX HBB CBB HBBA 120.061 1.50 +GIX CAC CBC HBC 119.970 1.50 +GIX CAC CBC HBCA 119.970 1.50 +GIX HBC CBC HBCA 120.061 1.50 +GIX CAD CBD CGD 114.716 3.00 +GIX CAD CBD HBD 108.790 1.50 +GIX CAD CBD HBDA 108.790 1.50 +GIX CGD CBD HBD 108.586 1.50 +GIX CGD CBD HBDA 108.586 1.50 +GIX HBD CBD HBDA 107.505 1.50 +GIX O1A CGA O2A 124.063 1.82 +GIX O1A CGA CBA 117.968 3.00 +GIX O2A CGA CBA 117.968 3.00 +GIX O1D CGD O2D 124.063 1.82 +GIX O1D CGD CBD 117.968 3.00 +GIX O2D CGD CBD 117.968 3.00 +GIX C1A CHA C4D 124.237 3.00 +GIX C1A CHA HHA 117.882 3.00 +GIX C4D CHA HHA 117.882 3.00 +GIX C1B CHB C4A 124.237 3.00 +GIX C1B CHB HHB 117.882 3.00 +GIX C4A CHB HHB 117.882 3.00 +GIX C1C CHC C4B 124.237 3.00 +GIX C1C CHC HHC 117.882 3.00 +GIX C4B CHC HHC 117.882 3.00 +GIX C1D CHD C4C 124.237 3.00 +GIX C1D CHD HHD 117.882 3.00 +GIX C4C CHD HHD 117.882 3.00 +GIX C3A CMA HMA 109.572 1.50 +GIX C3A CMA HMAA 109.572 1.50 +GIX C3A CMA HMAB 109.572 1.50 +GIX HMA CMA HMAA 109.322 1.87 +GIX HMA CMA HMAB 109.322 1.87 +GIX HMAA CMA HMAB 109.322 1.87 +GIX C2B CMB HMB 109.572 1.50 +GIX C2B CMB HMBA 109.572 1.50 +GIX C2B CMB HMBB 109.572 1.50 +GIX HMB CMB HMBA 109.322 1.87 +GIX HMB CMB HMBB 109.322 1.87 +GIX HMBA CMB HMBB 109.322 1.87 +GIX C2C CMC HMC 109.572 1.50 +GIX C2C CMC HMCA 109.572 1.50 +GIX C2C CMC HMCB 109.572 1.50 +GIX HMC CMC HMCA 109.322 1.87 +GIX HMC CMC HMCB 109.322 1.87 +GIX HMCA CMC HMCB 109.322 1.87 +GIX C2D CMD HMD 109.572 1.50 +GIX C2D CMD HMDA 109.572 1.50 +GIX C2D CMD HMDB 109.572 1.50 +GIX HMD CMD HMDA 109.322 1.87 +GIX HMD CMD HMDB 109.322 1.87 +GIX HMDA CMD HMDB 109.322 1.87 +GIX NA GA ND 90.0 5.0 +GIX NA GA NB 90.0 5.0 +GIX NA GA NC 180.0 5.0 +GIX ND GA NB 180.0 5.0 +GIX ND GA NC 90.0 5.0 +GIX NB GA NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GIX const_57 C3A C4A NA C1A 0.000 0.0 1 +GIX const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +GIX const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +GIX const_10 CAA C2A C3A CMA 0.000 0.0 1 +GIX sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +GIX const_21 C1B C2B C3B C4B 0.000 0.0 1 +GIX const_24 CMB C2B C3B CAB 0.000 0.0 1 +GIX sp2_sp3_7 C1B C2B CMB HMB 150.000 20.0 6 +GIX const_35 C1C C2C C3C C4C 0.000 0.0 1 +GIX const_38 CMC C2C C3C CAC 0.000 0.0 1 +GIX sp2_sp3_13 C1C C2C CMC HMC 150.000 20.0 6 +GIX const_49 C1D C2D C3D C4D 0.000 0.0 1 +GIX const_52 CMD C2D C3D CAD 0.000 0.0 1 +GIX sp2_sp3_19 C1D C2D CMD HMD 150.000 20.0 6 +GIX const_11 C2A C3A C4A NA 0.000 0.0 1 +GIX const_14 CMA C3A C4A CHB 0.000 0.0 1 +GIX sp2_sp3_25 C2A C3A CMA HMA 150.000 20.0 6 +GIX const_25 C2B C3B C4B NB 0.000 0.0 1 +GIX const_28 CAB C3B C4B CHC 0.000 0.0 1 +GIX sp2_sp2_81 C2B C3B CAB CBB 180.000 5.0 2 +GIX sp2_sp2_84 C4B C3B CAB HAB 180.000 5.0 2 +GIX const_39 C2C C3C C4C NC 0.000 0.0 1 +GIX const_42 CAC C3C C4C CHD 0.000 0.0 1 +GIX sp2_sp2_85 C2C C3C CAC CBC 180.000 5.0 2 +GIX sp2_sp2_88 C4C C3C CAC HAC 180.000 5.0 2 +GIX const_53 C2D C3D C4D ND 0.000 0.0 1 +GIX const_56 CAD C3D C4D CHA 0.000 0.0 1 +GIX sp2_sp3_32 C2D C3D CAD CBD -90.000 20.0 6 +GIX const_59 C3B C4B NB C1B 0.000 0.0 1 +GIX const_15 C2B C1B NB C4B 0.000 0.0 1 +GIX sp2_sp2_89 C3A C4A CHB C1B 180.000 5.0 2 +GIX sp2_sp2_92 NA C4A CHB HHB 180.000 5.0 2 +GIX sp2_sp2_93 C3B C4B CHC C1C 180.000 5.0 2 +GIX sp2_sp2_96 NB C4B CHC HHC 180.000 5.0 2 +GIX sp2_sp2_97 C3C C4C CHD C1D 180.000 5.0 2 +GIX sp2_sp2_100 NC C4C CHD HHD 180.000 5.0 2 +GIX sp2_sp2_101 C3D C4D CHA C1A 180.000 5.0 2 +GIX sp2_sp2_104 ND C4D CHA HHA 180.000 5.0 2 +GIX sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +GIX sp2_sp2_105 C3B CAB CBB HBB 180.000 5.0 2 +GIX sp2_sp2_108 HAB CAB CBB HBBA 180.000 5.0 2 +GIX sp2_sp2_109 C3C CAC CBC HBC 180.000 5.0 2 +GIX sp2_sp2_112 HAC CAC CBC HBCA 180.000 5.0 2 +GIX sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +GIX sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 +GIX const_61 C3C C4C NC C1C 0.000 0.0 1 +GIX const_29 C2C C1C NC C4C 0.000 0.0 1 +GIX sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +GIX const_63 C3D C4D ND C1D 0.000 0.0 1 +GIX const_43 C2D C1D ND C4D 0.000 0.0 1 +GIX const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +GIX const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +GIX sp2_sp2_65 C2A C1A CHA C4D 180.000 5.0 2 +GIX sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 +GIX const_17 NB C1B C2B C3B 0.000 0.0 1 +GIX const_20 CHB C1B C2B CMB 0.000 0.0 1 +GIX sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +GIX sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +GIX const_31 NC C1C C2C C3C 0.000 0.0 1 +GIX const_34 CHC C1C C2C CMC 0.000 0.0 1 +GIX sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 +GIX sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 +GIX const_45 ND C1D C2D C3D 0.000 0.0 1 +GIX const_48 CHD C1D C2D CMD 0.000 0.0 1 +GIX sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 +GIX sp2_sp2_80 ND C1D CHD HHD 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GIX plan-1 C1A 0.020 +GIX plan-1 C2A 0.020 +GIX plan-1 C3A 0.020 +GIX plan-1 C4A 0.020 +GIX plan-1 CAA 0.020 +GIX plan-1 CHA 0.020 +GIX plan-1 CHB 0.020 +GIX plan-1 CMA 0.020 +GIX plan-1 NA 0.020 +GIX plan-2 C1B 0.020 +GIX plan-2 C2B 0.020 +GIX plan-2 C3B 0.020 +GIX plan-2 C4B 0.020 +GIX plan-2 CAB 0.020 +GIX plan-2 CHB 0.020 +GIX plan-2 CHC 0.020 +GIX plan-2 CMB 0.020 +GIX plan-2 NB 0.020 +GIX plan-3 C1C 0.020 +GIX plan-3 C2C 0.020 +GIX plan-3 C3C 0.020 +GIX plan-3 C4C 0.020 +GIX plan-3 CAC 0.020 +GIX plan-3 CHC 0.020 +GIX plan-3 CHD 0.020 +GIX plan-3 CMC 0.020 +GIX plan-3 NC 0.020 +GIX plan-4 C1D 0.020 +GIX plan-4 C2D 0.020 +GIX plan-4 C3D 0.020 +GIX plan-4 C4D 0.020 +GIX plan-4 CAD 0.020 +GIX plan-4 CHA 0.020 +GIX plan-4 CHD 0.020 +GIX plan-4 CMD 0.020 +GIX plan-4 ND 0.020 +GIX plan-5 C3B 0.020 +GIX plan-5 CAB 0.020 +GIX plan-5 CBB 0.020 +GIX plan-5 HAB 0.020 +GIX plan-6 C3C 0.020 +GIX plan-6 CAC 0.020 +GIX plan-6 CBC 0.020 +GIX plan-6 HAC 0.020 +GIX plan-7 CAB 0.020 +GIX plan-7 CBB 0.020 +GIX plan-7 HBB 0.020 +GIX plan-7 HBBA 0.020 +GIX plan-8 CAC 0.020 +GIX plan-8 CBC 0.020 +GIX plan-8 HBC 0.020 +GIX plan-8 HBCA 0.020 +GIX plan-9 CBA 0.020 +GIX plan-9 CGA 0.020 +GIX plan-9 O1A 0.020 +GIX plan-9 O2A 0.020 +GIX plan-10 CBD 0.020 +GIX plan-10 CGD 0.020 +GIX plan-10 O1D 0.020 +GIX plan-10 O2D 0.020 +GIX plan-11 C1A 0.020 +GIX plan-11 C4D 0.020 +GIX plan-11 CHA 0.020 +GIX plan-11 HHA 0.020 +GIX plan-12 C1B 0.020 +GIX plan-12 C4A 0.020 +GIX plan-12 CHB 0.020 +GIX plan-12 HHB 0.020 +GIX plan-13 C1C 0.020 +GIX plan-13 C4B 0.020 +GIX plan-13 CHC 0.020 +GIX plan-13 HHC 0.020 +GIX plan-14 C1D 0.020 +GIX plan-14 C4C 0.020 +GIX plan-14 CHD 0.020 +GIX plan-14 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GIX ring-1 NA YES +GIX ring-1 C1A YES +GIX ring-1 C2A YES +GIX ring-1 C3A YES +GIX ring-1 C4A YES +GIX ring-2 NB YES +GIX ring-2 C1B YES +GIX ring-2 C2B YES +GIX ring-2 C3B YES +GIX ring-2 C4B YES +GIX ring-3 NC YES +GIX ring-3 C1C YES +GIX ring-3 C2C YES +GIX ring-3 C3C YES +GIX ring-3 C4C YES +GIX ring-4 ND YES +GIX ring-4 C1D YES +GIX ring-4 C2D YES +GIX ring-4 C3D YES +GIX ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GIX acedrg 290 "dictionary generator" +GIX acedrg_database 12 "data source" +GIX rdkit 2019.09.1 "Chemoinformatics tool" +GIX servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GIX servalcat 0.4.62 'optimization tool' diff --git a/g/GMV.cif b/g/GMV.cif new file mode 100644 index 0000000000..6956fb3cb5 --- /dev/null +++ b/g/GMV.cif @@ -0,0 +1,396 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GMV GMV "GUANOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 44 28 . + +data_comp_GMV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GMV VB VB V V 5.00 62.544 1.342 8.539 +GMV O1B O1B O O -1 64.029 1.745 9.107 +GMV O2B O2B O O -1 62.040 1.988 7.118 +GMV O3B O3B O O -1 61.573 0.382 9.450 +GMV O4B O4B O O -1 61.781 2.931 9.483 +GMV PA PA P P 0 62.458 -1.277 6.964 +GMV O1A O1A O O 0 63.073 -1.871 5.704 +GMV O2A O2A O OP -1 61.033 -0.791 6.738 +GMV O3A O3A O OP -1 63.373 -0.234 7.597 +GMV "O5'" O5' O O2 0 62.359 -2.479 8.049 +GMV "C5'" C5' C CH2 0 61.641 -3.701 7.763 +GMV "C4'" C4' C CH1 0 61.832 -4.691 8.894 +GMV "O4'" O4' O O2 0 60.948 -5.808 8.688 +GMV "C3'" C3' C CH1 0 63.238 -5.295 9.057 +GMV "O3'" O3' O OH1 0 63.569 -5.357 10.441 +GMV "C2'" C2' C CH1 0 63.124 -6.677 8.394 +GMV "O2'" O2' O OH1 0 63.996 -7.635 8.983 +GMV "C1'" C1' C CH1 0 61.653 -7.040 8.642 +GMV N9 N9 N NR5 0 61.074 -7.923 7.611 +GMV C8 C8 C CR15 0 60.319 -7.553 6.501 +GMV N7 N7 N NRD5 0 59.963 -8.609 5.784 +GMV C5 C5 C CR56 0 60.502 -9.695 6.438 +GMV C6 C6 C CR6 0 60.444 -11.079 6.124 +GMV O6 O6 O O 0 59.881 -11.628 5.165 +GMV N1 N1 N NR16 0 61.136 -11.840 7.065 +GMV C2 C2 C CR6 0 61.797 -11.339 8.167 +GMV N2 N2 N NH2 0 62.412 -12.228 8.970 +GMV N3 N3 N NRD6 0 61.851 -10.044 8.462 +GMV C4 C4 C CR56 0 61.191 -9.296 7.566 +GMV H1B H1B H H 0 63.979 1.912 9.955 +GMV H2B H2B H H 0 61.174 2.016 7.105 +GMV H3B H3B H H 0 60.745 0.532 9.245 +GMV H4B H4B H H 0 60.920 2.936 9.390 +GMV "H5'1" H5'1 H H 0 61.971 -4.094 6.914 +GMV "H5'2" H5'2 H H 0 60.675 -3.504 7.659 +GMV "H4'" H4' H H 0 61.580 -4.237 9.738 +GMV "H3'" H3' H H 0 63.918 -4.752 8.581 +GMV HA HA H H 0 64.375 -5.573 10.544 +GMV "H2'" H2' H H 0 63.294 -6.606 7.419 +GMV HB HB H H 0 64.021 -8.338 8.520 +GMV "H1'" H1' H H 0 61.575 -7.488 9.527 +GMV H8 H8 H H 0 60.085 -6.665 6.285 +GMV H1 H1 H H 0 61.145 -12.724 6.934 +GMV H21N H21N H H 0 62.843 -11.944 9.680 +GMV H22N H22N H H 0 62.391 -13.089 8.796 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GMV O1B O(H) +GMV O2B O(H) +GMV O3B O(H) +GMV O4B O(H) +GMV PA P(OC)(O)3 +GMV O1A O(PO3) +GMV O2A O(PO3) +GMV O3A O(PO3) +GMV "O5'" O(CC[5]HH)(PO3) +GMV "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +GMV "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +GMV "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +GMV "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +GMV "O3'" O(C[5]C[5]2H)(H) +GMV "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +GMV "O2'" O(C[5]C[5]2H)(H) +GMV "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +GMV N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +GMV C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +GMV N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +GMV C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +GMV C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +GMV O6 O(C[6a]C[5a,6a]N[6a]) +GMV N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +GMV C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +GMV N2 N(C[6a]N[6a]2)(H)2 +GMV N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +GMV C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +GMV H1B H(O) +GMV H2B H(O) +GMV H3B H(O) +GMV H4B H(O) +GMV "H5'1" H(CC[5]HO) +GMV "H5'2" H(CC[5]HO) +GMV "H4'" H(C[5]C[5]O[5]C) +GMV "H3'" H(C[5]C[5]2O) +GMV HA H(OC[5]) +GMV "H2'" H(C[5]C[5]2O) +GMV HB H(OC[5]) +GMV "H1'" H(C[5]N[5a]C[5]O[5]) +GMV H8 H(C[5a]N[5a]2) +GMV H1 H(N[6a]C[6a]2) +GMV H21N H(NC[6a]H) +GMV H22N H(NC[6a]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GMV VB O1B SING n 1.64 0.03 1.64 0.03 +GMV VB O2B SING n 1.64 0.03 1.64 0.03 +GMV VB O3B SING n 1.64 0.03 1.64 0.03 +GMV VB O4B SING n 2.0 0.04 2.0 0.04 +GMV VB O3A SING n 2.0 0.04 2.0 0.04 +GMV PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 +GMV PA O1A DOUBLE n 1.521 0.0200 1.521 0.0200 +GMV PA O2A SINGLE n 1.521 0.0200 1.521 0.0200 +GMV PA "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +GMV "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +GMV "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +GMV "C4'" "O4'" SINGLE n 1.438 0.0100 1.438 0.0100 +GMV "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +GMV "O4'" "C1'" SINGLE n 1.420 0.0116 1.420 0.0116 +GMV "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +GMV "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 +GMV "C2'" "O2'" SINGLE n 1.421 0.0100 1.421 0.0100 +GMV "C2'" "C1'" SINGLE n 1.532 0.0136 1.532 0.0136 +GMV "C1'" N9 SINGLE n 1.469 0.0200 1.469 0.0200 +GMV N9 C8 SINGLE y 1.386 0.0200 1.386 0.0200 +GMV N9 C4 SINGLE y 1.392 0.0200 1.392 0.0200 +GMV C8 N7 DOUBLE y 1.317 0.0151 1.317 0.0151 +GMV N7 C5 SINGLE y 1.369 0.0200 1.369 0.0200 +GMV C5 C6 SINGLE y 1.425 0.0190 1.425 0.0190 +GMV C5 C4 DOUBLE y 1.387 0.0136 1.387 0.0136 +GMV C6 O6 DOUBLE n 1.240 0.0104 1.240 0.0104 +GMV C6 N1 SINGLE y 1.394 0.0120 1.394 0.0120 +GMV N1 C2 SINGLE y 1.374 0.0124 1.374 0.0124 +GMV C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 +GMV C2 N3 DOUBLE y 1.327 0.0125 1.327 0.0125 +GMV N3 C4 SINGLE y 1.342 0.0141 1.342 0.0141 +GMV O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +GMV O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +GMV O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +GMV O4B H4B SINGLE n 0.972 0.0180 0.866 0.0200 +GMV "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +GMV "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +GMV "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +GMV "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +GMV "O3'" HA SINGLE n 0.972 0.0180 0.839 0.0200 +GMV "C2'" "H2'" SINGLE n 1.092 0.0100 0.992 0.0200 +GMV "O2'" HB SINGLE n 0.972 0.0180 0.839 0.0200 +GMV "C1'" "H1'" SINGLE n 1.092 0.0100 0.994 0.0200 +GMV C8 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +GMV N1 H1 SINGLE n 1.013 0.0120 0.894 0.0200 +GMV N2 H21N SINGLE n 1.013 0.0120 0.877 0.0200 +GMV N2 H22N SINGLE n 1.013 0.0120 0.877 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GMV VB O1B H1B 109.47 5.0 +GMV VB O2B H2B 109.47 5.0 +GMV VB O3B H3B 109.47 5.0 +GMV VB O4B H4B 109.47 5.0 +GMV VB O3A PA 109.47 5.0 +GMV O3A PA O1A 112.951 3.00 +GMV O3A PA O2A 112.951 3.00 +GMV O3A PA "O5'" 105.989 3.00 +GMV O1A PA O2A 112.951 3.00 +GMV O1A PA "O5'" 105.989 3.00 +GMV O2A PA "O5'" 105.989 3.00 +GMV PA "O5'" "C5'" 120.200 3.00 +GMV "O5'" "C5'" "C4'" 109.454 1.61 +GMV "O5'" "C5'" "H5'1" 109.882 1.50 +GMV "O5'" "C5'" "H5'2" 109.882 1.50 +GMV "C4'" "C5'" "H5'1" 109.589 1.50 +GMV "C4'" "C5'" "H5'2" 109.589 1.50 +GMV "H5'1" "C5'" "H5'2" 108.471 1.50 +GMV "C5'" "C4'" "O4'" 109.154 1.50 +GMV "C5'" "C4'" "C3'" 115.288 1.50 +GMV "C5'" "C4'" "H4'" 108.351 1.59 +GMV "O4'" "C4'" "C3'" 105.318 1.50 +GMV "O4'" "C4'" "H4'" 109.120 1.50 +GMV "C3'" "C4'" "H4'" 109.322 2.54 +GMV "C4'" "O4'" "C1'" 109.502 2.85 +GMV "C4'" "C3'" "O3'" 110.713 3.00 +GMV "C4'" "C3'" "C2'" 102.593 1.50 +GMV "C4'" "C3'" "H3'" 110.577 3.00 +GMV "O3'" "C3'" "C2'" 111.671 3.00 +GMV "O3'" "C3'" "H3'" 110.541 2.08 +GMV "C2'" "C3'" "H3'" 110.454 1.85 +GMV "C3'" "O3'" HA 109.389 3.00 +GMV "C3'" "C2'" "O2'" 112.677 3.00 +GMV "C3'" "C2'" "C1'" 101.406 1.50 +GMV "C3'" "C2'" "H2'" 110.788 1.91 +GMV "O2'" "C2'" "C1'" 110.814 3.00 +GMV "O2'" "C2'" "H2'" 110.904 1.50 +GMV "C1'" "C2'" "H2'" 110.342 1.91 +GMV "C2'" "O2'" HB 109.217 3.00 +GMV "O4'" "C1'" "C2'" 106.114 1.65 +GMV "O4'" "C1'" N9 109.471 3.00 +GMV "O4'" "C1'" "H1'" 109.833 2.53 +GMV "C2'" "C1'" N9 115.551 3.00 +GMV "C2'" "C1'" "H1'" 109.222 1.50 +GMV N9 "C1'" "H1'" 110.596 3.00 +GMV "C1'" N9 C8 125.080 3.00 +GMV "C1'" N9 C4 125.080 3.00 +GMV C8 N9 C4 107.834 1.50 +GMV N9 C8 N7 109.295 3.00 +GMV N9 C8 H8 126.232 3.00 +GMV N7 C8 H8 124.473 1.50 +GMV C8 N7 C5 103.912 1.50 +GMV N7 C5 C6 129.941 1.50 +GMV N7 C5 C4 110.755 1.50 +GMV C6 C5 C4 119.304 1.50 +GMV C5 C6 O6 128.237 1.50 +GMV C5 C6 N1 111.514 1.50 +GMV O6 C6 N1 120.248 1.50 +GMV C6 N1 C2 125.452 1.50 +GMV C6 N1 H1 117.160 2.45 +GMV C2 N1 H1 117.387 2.97 +GMV N1 C2 N2 116.657 1.50 +GMV N1 C2 N3 123.538 1.50 +GMV N2 C2 N3 119.805 1.50 +GMV C2 N2 H21N 119.712 3.00 +GMV C2 N2 H22N 119.712 3.00 +GMV H21N N2 H22N 120.576 3.00 +GMV C2 N3 C4 111.926 1.50 +GMV N9 C4 C5 108.204 3.00 +GMV N9 C4 N3 123.530 1.50 +GMV C5 C4 N3 128.265 1.50 +GMV O3A VB O1B 90.0 5.0 +GMV O3A VB O2B 90.0 5.0 +GMV O3A VB O3B 90.0 5.0 +GMV O3A VB O4B 180.0 5.0 +GMV O1B VB O2B 119.999 5.0 +GMV O1B VB O3B 120.001 5.0 +GMV O1B VB O4B 90.0 5.0 +GMV O2B VB O3B 120.001 5.0 +GMV O2B VB O4B 90.0 5.0 +GMV O3B VB O4B 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GMV sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +GMV sp3_sp3_44 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +GMV sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +GMV sp3_sp3_49 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +GMV sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +GMV sp3_sp3_52 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +GMV sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +GMV sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 10.0 6 +GMV sp2_sp2_1 N7 C8 N9 "C1'" 180.000 20.0 2 +GMV sp2_sp2_4 C5 C4 N9 "C1'" 180.000 20.0 2 +GMV const_18 N9 C8 N7 C5 0.000 0.0 1 +GMV const_20 C4 C5 N7 C8 0.000 0.0 1 +GMV const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 +GMV const_sp2_sp2_4 N7 C5 C6 O6 0.000 0.0 1 +GMV const_22 N9 C4 C5 N7 0.000 0.0 1 +GMV const_25 N3 C4 C5 C6 0.000 0.0 1 +GMV const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 +GMV const_sp2_sp2_8 O6 C6 N1 H1 0.000 0.0 1 +GMV const_sp2_sp2_9 N3 C2 N1 C6 0.000 0.0 1 +GMV const_12 N2 C2 N1 H1 0.000 0.0 1 +GMV sp2_sp2_27 N1 C2 N2 H21N 180.000 5.0 2 +GMV sp2_sp2_30 N3 C2 N2 H22N 180.000 5.0 2 +GMV const_13 N1 C2 N3 C4 0.000 0.0 1 +GMV const_15 C5 C4 N3 C2 0.000 0.0 1 +GMV sp3_sp3_26 "C5'" "O5'" PA O3A -60.000 10.0 3 +GMV sp3_sp3_28 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +GMV sp3_sp3_31 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GMV chir_1 "C4'" "O4'" "C3'" "C5'" negative +GMV chir_2 "C3'" "O3'" "C4'" "C2'" positive +GMV chir_3 "C2'" "O2'" "C1'" "C3'" negative +GMV chir_4 "C1'" "O4'" N9 "C2'" negative +GMV chir_5 PA "O5'" O3A O2A both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GMV plan-1 "C1'" 0.020 +GMV plan-1 C4 0.020 +GMV plan-1 C5 0.020 +GMV plan-1 C6 0.020 +GMV plan-1 C8 0.020 +GMV plan-1 H8 0.020 +GMV plan-1 N3 0.020 +GMV plan-1 N7 0.020 +GMV plan-1 N9 0.020 +GMV plan-2 C2 0.020 +GMV plan-2 C4 0.020 +GMV plan-2 C5 0.020 +GMV plan-2 C6 0.020 +GMV plan-2 H1 0.020 +GMV plan-2 N1 0.020 +GMV plan-2 N2 0.020 +GMV plan-2 N3 0.020 +GMV plan-2 N7 0.020 +GMV plan-2 N9 0.020 +GMV plan-2 O6 0.020 +GMV plan-3 C2 0.020 +GMV plan-3 H21N 0.020 +GMV plan-3 H22N 0.020 +GMV plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GMV ring-1 C4' NO +GMV ring-1 O4' NO +GMV ring-1 C3' NO +GMV ring-1 C2' NO +GMV ring-1 C1' NO +GMV ring-2 N9 YES +GMV ring-2 C8 YES +GMV ring-2 N7 YES +GMV ring-2 C5 YES +GMV ring-2 C4 YES +GMV ring-3 C5 YES +GMV ring-3 C6 YES +GMV ring-3 N1 YES +GMV ring-3 C2 YES +GMV ring-3 N3 YES +GMV ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GMV acedrg 290 "dictionary generator" +GMV acedrg_database 12 "data source" +GMV rdkit 2019.09.1 "Chemoinformatics tool" +GMV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GMV servalcat 0.4.62 'optimization tool' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +GMV DNA/RNA O2A OP3 +GMV DNA/RNA PA P +GMV DNA/RNA O1A OP1 +GMV DNA/RNA O3A OP2 +GMV DNA/RNA HA HO3' diff --git a/g/GWN.cif b/g/GWN.cif new file mode 100644 index 0000000000..99288d5639 --- /dev/null +++ b/g/GWN.cif @@ -0,0 +1,356 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GWN GWN "Mo8 cluster" NON-POLYMER 43 28 . + +data_comp_GWN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GWN MO1 MO1 MO MO 10.00 44.528 34.226 32.088 +GWN MO2 MO2 MO MO 11.00 43.773 31.851 31.384 +GWN MO3 MO3 MO MO 9.00 47.112 34.254 32.473 +GWN MO4 MO4 MO MO 11.00 46.032 32.135 32.523 +GWN MO5 MO5 MO MO 10.00 44.292 31.048 28.882 +GWN MO6 MO6 MO MO 10.00 47.907 31.375 30.862 +GWN MO7 MO7 MO MO 11.00 46.348 30.309 30.001 +GWN MO8 MO8 MO MO 9.00 46.428 31.662 27.848 +GWN O3 O3 O O -2 45.928 34.982 31.492 +GWN O1 O1 O O -1 44.062 35.397 33.231 +GWN O11 O11 O O -2 46.514 30.773 31.628 +GWN O12 O12 O O -1 46.588 31.404 33.955 +GWN O13 O13 O O -1 43.477 29.563 29.048 +GWN O14 O14 O O -2 45.715 30.229 28.423 +GWN O15 O15 O O -1 43.413 31.001 27.425 +GWN O16 O16 O O -2 47.089 31.723 29.412 +GWN O17 O17 O O -1 46.133 31.384 26.196 +GWN O18 O18 O O -1 49.023 30.835 32.027 +GWN O19 O19 O O -2 47.991 29.873 30.066 +GWN O2 O2 O O -1 43.801 34.909 30.711 +GWN O20 O20 O O -1 47.058 33.236 27.708 +GWN O22 O22 O O -2 45.000 32.474 28.284 +GWN O24 O24 O O -2 43.188 33.190 32.255 +GWN O25 O25 O O -2 44.811 30.850 30.486 +GWN O26 O26 O O -2 47.436 32.736 31.772 +GWN O27 O27 O O -1 47.164 35.786 33.212 +GWN O29 O29 O O -1 47.979 31.178 27.348 +GWN O33 O33 O O -1 48.232 33.921 33.709 +GWN O34 O34 O O -1 49.383 32.069 30.380 +GWN O36 O36 O O -1 46.081 28.655 30.296 +GWN O4 O4 O O -2 45.689 33.659 33.195 +GWN O5 O5 O O -2 45.131 32.862 31.278 +GWN O6 O6 O O -2 43.236 32.039 29.780 +GWN O7 O7 O O -2 44.559 31.334 32.800 +GWN O8 O8 O O -1 42.599 30.717 31.858 +GWN O9 O9 O O -1 48.301 34.986 31.500 +GWN H1 H1 H H 0 43.200 35.410 33.309 +GWN H2 H2 H H 0 46.157 31.721 34.635 +GWN H3 H3 H H 0 42.677 29.686 29.357 +GWN H4 H4 H H 0 42.610 31.306 27.540 +GWN H5 H5 H H 0 45.489 31.896 25.924 +GWN H6 H6 H H 0 48.694 30.194 32.506 +GWN H7 H7 H H 0 43.039 35.261 30.925 +GWN H8 H8 H H 0 46.755 33.621 26.994 +GWN H9 H9 H H 0 46.657 35.799 33.913 +GWN H10 H10 H H 0 48.037 30.314 27.383 +GWN H11 H11 H H 0 47.815 33.768 34.453 +GWN H12 H12 H H 0 49.243 32.774 29.897 +GWN H13 H13 H H 0 45.448 28.541 30.877 +GWN H14 H14 H H 0 41.809 31.039 31.710 +GWN H15 H15 H H 0 48.201 34.779 30.665 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWN O3 O +GWN O1 O(H) +GWN O11 O +GWN O12 O(H) +GWN O13 O(H) +GWN O14 O +GWN O15 O(H) +GWN O16 O +GWN O17 O(H) +GWN O18 O(H) +GWN O19 O +GWN O2 O(H) +GWN O20 O(H) +GWN O22 O +GWN O24 O +GWN O25 O +GWN O26 O +GWN O27 O(H) +GWN O29 O(H) +GWN O33 O(H) +GWN O34 O(H) +GWN O36 O(H) +GWN O4 O +GWN O5 O +GWN O6 O +GWN O7 O +GWN O8 O(H) +GWN O9 O(H) +GWN H1 H(O) +GWN H2 H(O) +GWN H3 H(O) +GWN H4 H(O) +GWN H5 H(O) +GWN H6 H(O) +GWN H7 H(O) +GWN H8 H(O) +GWN H9 H(O) +GWN H10 H(O) +GWN H11 H(O) +GWN H12 H(O) +GWN H13 H(O) +GWN H14 H(O) +GWN H15 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GWN O3 MO1 SING n 1.7 0.02 1.7 0.02 +GWN O3 MO3 SING n 1.7 0.02 1.7 0.02 +GWN O1 MO1 SING n 1.7 0.02 1.7 0.02 +GWN O11 MO4 SING n 1.7 0.02 1.7 0.02 +GWN O11 MO6 SING n 1.7 0.02 1.7 0.02 +GWN O11 MO7 SING n 1.7 0.02 1.7 0.02 +GWN O12 MO4 SING n 1.7 0.02 1.7 0.02 +GWN O13 MO5 SING n 1.7 0.02 1.7 0.02 +GWN O14 MO5 SING n 1.7 0.02 1.7 0.02 +GWN O14 MO7 SING n 1.7 0.02 1.7 0.02 +GWN O14 MO8 SING n 1.7 0.02 1.7 0.02 +GWN O15 MO5 SING n 1.7 0.02 1.7 0.02 +GWN O16 MO6 SING n 1.7 0.02 1.7 0.02 +GWN O16 MO7 SING n 1.7 0.02 1.7 0.02 +GWN O16 MO8 SING n 1.7 0.02 1.7 0.02 +GWN O17 MO8 SING n 1.7 0.02 1.7 0.02 +GWN O18 MO6 SING n 1.7 0.02 1.7 0.02 +GWN O19 MO6 SING n 1.7 0.02 1.7 0.02 +GWN O19 MO7 SING n 1.7 0.02 1.7 0.02 +GWN O2 MO1 SING n 1.7 0.02 1.7 0.02 +GWN O20 MO8 SING n 1.7 0.02 1.7 0.02 +GWN O22 MO5 SING n 1.7 0.02 1.7 0.02 +GWN O22 MO8 SING n 1.7 0.02 1.7 0.02 +GWN O24 MO1 SING n 1.7 0.02 1.7 0.02 +GWN O24 MO2 SING n 1.7 0.02 1.7 0.02 +GWN O25 MO2 SING n 1.7 0.02 1.7 0.02 +GWN O25 MO5 SING n 1.7 0.02 1.7 0.02 +GWN O25 MO7 SING n 1.7 0.02 1.7 0.02 +GWN O26 MO3 SING n 1.7 0.02 1.7 0.02 +GWN O26 MO4 SING n 1.7 0.02 1.7 0.02 +GWN O26 MO6 SING n 1.7 0.02 1.7 0.02 +GWN O27 MO3 SING n 1.7 0.02 1.7 0.02 +GWN O29 MO8 SING n 1.7 0.02 1.7 0.02 +GWN O33 MO3 SING n 1.7 0.02 1.7 0.02 +GWN O34 MO6 SING n 1.7 0.02 1.7 0.02 +GWN O36 MO7 SING n 1.7 0.02 1.7 0.02 +GWN O4 MO1 SING n 1.7 0.02 1.7 0.02 +GWN O4 MO3 SING n 1.7 0.02 1.7 0.02 +GWN O4 MO4 SING n 1.7 0.02 1.7 0.02 +GWN O5 MO1 SING n 1.7 0.02 1.7 0.02 +GWN O5 MO2 SING n 1.7 0.02 1.7 0.02 +GWN O5 MO4 SING n 1.7 0.02 1.7 0.02 +GWN O6 MO2 SING n 1.7 0.02 1.7 0.02 +GWN O6 MO5 SING n 1.7 0.02 1.7 0.02 +GWN O7 MO2 SING n 1.7 0.02 1.7 0.02 +GWN O7 MO4 SING n 1.7 0.02 1.7 0.02 +GWN O8 MO2 SING n 1.7 0.02 1.7 0.02 +GWN O9 MO3 SING n 1.7 0.02 1.7 0.02 +GWN O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O13 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O15 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O17 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O18 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O2 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O20 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O27 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O29 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O33 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O34 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O36 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O8 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +GWN O9 H15 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GWN MO1 O1 H1 109.47 5.0 +GWN MO1 O2 H7 109.47 5.0 +GWN MO3 O27 H9 109.47 5.0 +GWN MO3 O33 H11 109.47 5.0 +GWN MO3 O9 H15 109.47 5.0 +GWN MO4 O12 H2 109.47 5.0 +GWN MO6 O18 H6 109.47 5.0 +GWN MO6 O34 H12 109.47 5.0 +GWN MO7 O36 H13 109.47 5.0 +GWN MO5 O13 H3 109.47 5.0 +GWN MO5 O15 H4 109.47 5.0 +GWN MO8 O17 H5 109.47 5.0 +GWN MO8 O20 H8 109.47 5.0 +GWN MO8 O29 H10 109.47 5.0 +GWN MO2 O8 H14 109.47 5.0 +GWN O1 MO1 O2 89.156 11.018 +GWN O1 MO1 O24 89.156 11.018 +GWN O1 MO1 O4 89.156 11.018 +GWN O1 MO1 O5 159.752 8.595 +GWN O1 MO1 O3 89.156 11.018 +GWN O2 MO1 O24 89.156 11.018 +GWN O2 MO1 O4 159.752 8.595 +GWN O2 MO1 O5 89.156 11.018 +GWN O2 MO1 O3 89.156 11.018 +GWN O24 MO1 O4 89.156 11.018 +GWN O24 MO1 O5 89.156 11.018 +GWN O24 MO1 O3 159.752 8.595 +GWN O4 MO1 O5 89.156 11.018 +GWN O4 MO1 O3 89.156 11.018 +GWN O5 MO1 O3 89.156 11.018 +GWN O25 MO2 O6 89.154 11.008 +GWN O25 MO2 O8 89.154 11.008 +GWN O25 MO2 O7 89.154 11.008 +GWN O25 MO2 O24 159.789 8.674 +GWN O25 MO2 O5 89.154 11.008 +GWN O6 MO2 O8 89.154 11.008 +GWN O6 MO2 O7 159.789 8.674 +GWN O6 MO2 O24 89.154 11.008 +GWN O6 MO2 O5 89.154 11.008 +GWN O8 MO2 O7 89.154 11.008 +GWN O8 MO2 O24 89.154 11.008 +GWN O8 MO2 O5 159.789 8.674 +GWN O7 MO2 O24 89.154 11.008 +GWN O7 MO2 O5 89.154 11.008 +GWN O24 MO2 O5 89.154 11.008 +GWN O4 MO3 O3 89.158 11.026 +GWN O4 MO3 O26 89.158 11.026 +GWN O4 MO3 O33 89.158 11.026 +GWN O4 MO3 O9 159.677 8.449 +GWN O4 MO3 O27 89.158 11.026 +GWN O3 MO3 O26 89.158 11.026 +GWN O3 MO3 O33 159.735 8.592 +GWN O3 MO3 O9 89.158 11.026 +GWN O3 MO3 O27 89.158 11.026 +GWN O26 MO3 O33 89.158 11.026 +GWN O26 MO3 O9 89.158 11.026 +GWN O26 MO3 O27 159.735 8.592 +GWN O33 MO3 O9 89.158 11.026 +GWN O33 MO3 O27 89.158 11.026 +GWN O9 MO3 O27 89.158 11.026 +GWN O11 MO4 O12 89.156 10.998 +GWN O11 MO4 O7 89.156 10.998 +GWN O11 MO4 O4 159.786 8.616 +GWN O11 MO4 O5 89.156 10.998 +GWN O11 MO4 O26 89.156 10.998 +GWN O12 MO4 O7 89.156 10.998 +GWN O12 MO4 O4 89.156 10.998 +GWN O12 MO4 O5 159.725 8.468 +GWN O12 MO4 O26 89.156 10.998 +GWN O7 MO4 O4 89.156 10.998 +GWN O7 MO4 O5 89.156 10.998 +GWN O7 MO4 O26 159.725 8.468 +GWN O4 MO4 O5 89.156 10.998 +GWN O4 MO4 O26 89.156 10.998 +GWN O5 MO4 O26 89.156 10.998 +GWN O13 MO5 O14 89.145 11.068 +GWN O13 MO5 O25 89.145 11.068 +GWN O13 MO5 O15 89.145 11.068 +GWN O13 MO5 O22 159.582 8.481 +GWN O13 MO5 O6 89.145 11.068 +GWN O14 MO5 O25 89.145 11.068 +GWN O14 MO5 O15 89.145 11.068 +GWN O14 MO5 O22 89.145 11.068 +GWN O14 MO5 O6 159.582 8.481 +GWN O25 MO5 O15 159.582 8.481 +GWN O25 MO5 O22 89.145 11.068 +GWN O25 MO5 O6 89.145 11.068 +GWN O15 MO5 O22 89.145 11.068 +GWN O15 MO5 O6 89.145 11.068 +GWN O22 MO5 O6 89.145 11.068 +GWN O19 MO6 O16 89.154 11.019 +GWN O19 MO6 O34 89.154 11.019 +GWN O19 MO6 O11 89.154 11.019 +GWN O19 MO6 O18 89.154 11.019 +GWN O19 MO6 O26 159.768 8.666 +GWN O16 MO6 O34 89.154 11.019 +GWN O16 MO6 O11 89.154 11.019 +GWN O16 MO6 O18 159.768 8.666 +GWN O16 MO6 O26 89.154 11.019 +GWN O34 MO6 O11 159.768 8.666 +GWN O34 MO6 O18 89.154 11.019 +GWN O34 MO6 O26 89.154 11.019 +GWN O11 MO6 O18 89.154 11.019 +GWN O11 MO6 O26 89.154 11.019 +GWN O18 MO6 O26 89.154 11.019 +GWN O14 MO7 O19 89.157 10.975 +GWN O14 MO7 O25 89.157 10.975 +GWN O14 MO7 O16 89.157 10.975 +GWN O14 MO7 O11 159.783 8.467 +GWN O14 MO7 O36 89.157 10.975 +GWN O19 MO7 O25 159.783 8.467 +GWN O19 MO7 O16 89.157 10.975 +GWN O19 MO7 O11 89.157 10.975 +GWN O19 MO7 O36 89.157 10.975 +GWN O25 MO7 O16 89.157 10.975 +GWN O25 MO7 O11 89.157 10.975 +GWN O25 MO7 O36 89.157 10.975 +GWN O16 MO7 O11 89.157 10.975 +GWN O16 MO7 O36 159.73 8.336 +GWN O11 MO7 O36 89.157 10.975 +GWN O14 MO8 O29 89.164 10.96 +GWN O14 MO8 O16 89.164 10.96 +GWN O14 MO8 O17 89.164 10.96 +GWN O14 MO8 O22 89.164 10.96 +GWN O14 MO8 O20 159.897 8.641 +GWN O29 MO8 O16 89.164 10.96 +GWN O29 MO8 O17 89.164 10.96 +GWN O29 MO8 O22 159.897 8.641 +GWN O29 MO8 O20 89.164 10.96 +GWN O16 MO8 O17 159.833 8.488 +GWN O16 MO8 O22 89.164 10.96 +GWN O16 MO8 O20 89.164 10.96 +GWN O17 MO8 O22 89.164 10.96 +GWN O17 MO8 O20 89.164 10.96 +GWN O22 MO8 O20 89.164 10.96 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWN acedrg 290 "dictionary generator" +GWN acedrg_database 12 "data source" +GWN rdkit 2019.09.1 "Chemoinformatics tool" +GWN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GWN servalcat 0.4.62 'optimization tool' diff --git a/g/GWQ.cif b/g/GWQ.cif new file mode 100644 index 0000000000..75e50d61be --- /dev/null +++ b/g/GWQ.cif @@ -0,0 +1,774 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GWQ GWQ "Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)" NON-POLYMER 77 52 . + +data_comp_GWQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GWQ RU1 RU1 RU RU 0.00 25.543 -15.724 10.950 +GWQ C51 C51 C CR16 0 26.979 -11.982 8.342 +GWQ C52 C52 C CR16 0 27.351 -11.953 9.645 +GWQ C10 C10 C CR66 0 21.138 -16.288 13.688 +GWQ C13 C13 C CR66 0 21.890 -15.318 12.892 +GWQ C14 C14 C CR16 0 21.443 -14.002 12.727 +GWQ C15 C15 C CR16 0 22.182 -13.132 11.973 +GWQ C02 C02 C CSP 0 16.197 -17.001 17.009 +GWQ C03 C03 C CR6 0 17.431 -17.380 16.367 +GWQ C04 C04 C CR16 0 17.916 -18.694 16.507 +GWQ C05 C05 C CR16 0 19.080 -19.076 15.910 +GWQ C06 C06 C CR16 0 18.132 -16.457 15.619 +GWQ C07 C07 C CR66 0 19.331 -16.815 14.992 +GWQ C08 C08 C CR66 0 19.823 -18.146 15.134 +GWQ C11 C11 C CR66 0 21.629 -17.620 13.831 +GWQ C16 C16 C CR16 0 23.369 -13.591 11.388 +GWQ C18 C18 C CR66 0 23.107 -15.694 12.260 +GWQ C19 C19 C CR66 0 23.612 -17.064 12.408 +GWQ C20 C20 C CR66 0 22.881 -18.007 13.181 +GWQ C23 C23 C CR16 0 25.223 -18.623 11.928 +GWQ C24 C24 C CR16 0 24.571 -19.616 12.669 +GWQ C25 C25 C CR16 0 23.396 -19.304 13.297 +GWQ C27 C27 C CR16 0 27.671 -17.357 9.404 +GWQ C28 C28 C CR16 0 28.964 -17.877 9.267 +GWQ C29 C29 C CR16 0 29.854 -17.674 10.269 +GWQ C30 C30 C CR66 0 28.148 -16.467 11.470 +GWQ C31 C31 C CR66 0 29.472 -16.957 11.412 +GWQ C32 C32 C CR16 0 30.367 -16.714 12.498 +GWQ C33 C33 C CR16 0 29.977 -16.026 13.578 +GWQ C34 C34 C CR66 0 28.650 -15.509 13.688 +GWQ C35 C35 C CR16 0 28.214 -14.786 14.808 +GWQ C36 C36 C CR16 0 26.944 -14.317 14.860 +GWQ C37 C37 C CR16 0 26.090 -14.572 13.779 +GWQ C38 C38 C CR66 0 27.725 -15.722 12.641 +GWQ C41 C41 C CR16 0 23.990 -17.182 8.702 +GWQ C42 C42 C CR16 0 23.563 -17.293 7.373 +GWQ C43 C43 C CR16 0 23.905 -16.316 6.498 +GWQ C44 C44 C CR66 0 24.671 -15.224 6.931 +GWQ C45 C45 C CR66 0 25.061 -15.190 8.289 +GWQ C46 C46 C CR16 0 25.061 -14.166 6.054 +GWQ C47 C47 C CR16 0 25.793 -13.135 6.492 +GWQ C48 C48 C CR66 0 26.213 -13.051 7.855 +GWQ C49 C49 C CR66 0 25.854 -14.072 8.764 +GWQ C53 C53 C CR16 0 26.953 -13.005 10.479 +GWQ N01 N01 N NSP 0 15.234 -16.688 17.539 +GWQ N09 N09 N NRD6 0 20.004 -15.895 14.262 +GWQ N12 N12 N NRD6 0 20.977 -18.533 14.545 +GWQ N17 N17 N NRD6 0 23.833 -14.826 11.516 +GWQ N22 N22 N NRD6 0 24.776 -17.383 11.791 +GWQ N26 N26 N NRD6 0 27.257 -16.672 10.461 +GWQ N39 N39 N NRD6 0 26.448 -15.250 12.698 +GWQ N40 N40 N NRD6 0 24.714 -16.174 9.164 +GWQ N50 N50 N NRD6 0 26.230 -14.038 10.073 +GWQ H1 H1 H H 0 27.234 -11.287 7.761 +GWQ H2 H2 H H 0 27.865 -11.241 9.983 +GWQ H3 H3 H H 0 20.642 -13.710 13.128 +GWQ H4 H4 H H 0 21.902 -12.243 11.848 +GWQ H5 H5 H H 0 17.435 -19.320 17.019 +GWQ H6 H6 H H 0 19.396 -19.959 16.011 +GWQ H7 H7 H H 0 17.806 -15.581 15.527 +GWQ H8 H8 H H 0 23.869 -12.985 10.871 +GWQ H9 H9 H H 0 26.030 -18.849 11.501 +GWQ H10 H10 H H 0 24.937 -20.481 12.733 +GWQ H11 H11 H H 0 22.944 -19.960 13.799 +GWQ H12 H12 H H 0 27.058 -17.501 8.705 +GWQ H13 H13 H H 0 29.208 -18.356 8.495 +GWQ H14 H14 H H 0 30.729 -18.014 10.200 +GWQ H15 H15 H H 0 31.248 -17.044 12.450 +GWQ H16 H16 H H 0 30.586 -15.879 14.281 +GWQ H17 H17 H H 0 28.807 -14.627 15.521 +GWQ H18 H18 H H 0 26.640 -13.831 15.605 +GWQ H19 H19 H H 0 25.209 -14.245 13.822 +GWQ H20 H20 H H 0 23.749 -17.864 9.304 +GWQ H21 H21 H H 0 23.049 -18.031 7.095 +GWQ H22 H22 H H 0 23.630 -16.368 5.600 +GWQ H23 H23 H H 0 24.796 -14.198 5.150 +GWQ H24 H24 H H 0 26.037 -12.450 5.894 +GWQ H25 H25 H H 0 27.215 -12.978 11.383 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWQ C51 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +GWQ C52 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +GWQ C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +GWQ C14 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +GWQ C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C02 C(C[6a]C[6a]2)(N) +GWQ C03 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>} +GWQ C04 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +GWQ C05 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,2|C<3>} +GWQ C06 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +GWQ C07 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +GWQ C08 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +GWQ C11 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +GWQ C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C18 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +GWQ C19 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +GWQ C20 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +GWQ C23 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C24 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C25 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +GWQ C27 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C28 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +GWQ C30 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +GWQ C31 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +GWQ C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +GWQ C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +GWQ C34 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +GWQ C35 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +GWQ C36 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C37 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C38 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +GWQ C41 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ C42 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +GWQ C43 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +GWQ C44 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +GWQ C45 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +GWQ C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +GWQ C47 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +GWQ C48 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +GWQ C49 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +GWQ C53 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +GWQ N01 N(CC[6a]) +GWQ N09 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +GWQ N12 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +GWQ N17 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N22 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N26 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N39 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N40 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ N50 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +GWQ H1 H(C[6a]C[6a,6a]C[6a]) +GWQ H2 H(C[6a]C[6a]2) +GWQ H3 H(C[6a]C[6a,6a]C[6a]) +GWQ H4 H(C[6a]C[6a]2) +GWQ H5 H(C[6a]C[6a]2) +GWQ H6 H(C[6a]C[6a,6a]C[6a]) +GWQ H7 H(C[6a]C[6a,6a]C[6a]) +GWQ H8 H(C[6a]C[6a]N[6a]) +GWQ H9 H(C[6a]C[6a]N[6a]) +GWQ H10 H(C[6a]C[6a]2) +GWQ H11 H(C[6a]C[6a,6a]C[6a]) +GWQ H12 H(C[6a]C[6a]N[6a]) +GWQ H13 H(C[6a]C[6a]2) +GWQ H14 H(C[6a]C[6a,6a]C[6a]) +GWQ H15 H(C[6a]C[6a,6a]C[6a]) +GWQ H16 H(C[6a]C[6a,6a]C[6a]) +GWQ H17 H(C[6a]C[6a,6a]C[6a]) +GWQ H18 H(C[6a]C[6a]2) +GWQ H19 H(C[6a]C[6a]N[6a]) +GWQ H20 H(C[6a]C[6a]N[6a]) +GWQ H21 H(C[6a]C[6a]2) +GWQ H22 H(C[6a]C[6a,6a]C[6a]) +GWQ H23 H(C[6a]C[6a,6a]C[6a]) +GWQ H24 H(C[6a]C[6a,6a]C[6a]) +GWQ H25 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GWQ N40 RU1 SING n 2.07 0.06 2.07 0.06 +GWQ N50 RU1 SING n 2.07 0.06 2.07 0.06 +GWQ N26 RU1 SING n 2.07 0.06 2.07 0.06 +GWQ RU1 N17 SING n 2.07 0.06 2.07 0.06 +GWQ RU1 N22 SING n 2.07 0.06 2.07 0.06 +GWQ RU1 N39 SING n 2.07 0.06 2.07 0.06 +GWQ C46 C47 DOUBLE y 1.341 0.0158 1.341 0.0158 +GWQ C44 C46 SINGLE y 1.430 0.0157 1.430 0.0157 +GWQ C47 C48 SINGLE y 1.430 0.0157 1.430 0.0157 +GWQ C43 C44 SINGLE y 1.402 0.0145 1.402 0.0145 +GWQ C42 C43 DOUBLE y 1.357 0.0130 1.357 0.0130 +GWQ C44 C45 DOUBLE y 1.411 0.0106 1.411 0.0106 +GWQ C41 C42 SINGLE y 1.402 0.0103 1.402 0.0103 +GWQ C51 C48 DOUBLE y 1.402 0.0145 1.402 0.0145 +GWQ C48 C49 SINGLE y 1.411 0.0106 1.411 0.0106 +GWQ C45 C49 SINGLE y 1.445 0.0118 1.445 0.0118 +GWQ C45 N40 SINGLE y 1.358 0.0123 1.358 0.0123 +GWQ C51 C52 SINGLE y 1.357 0.0130 1.357 0.0130 +GWQ C41 N40 DOUBLE y 1.325 0.0104 1.325 0.0104 +GWQ C49 N50 DOUBLE y 1.358 0.0123 1.358 0.0123 +GWQ C27 C28 DOUBLE y 1.402 0.0103 1.402 0.0103 +GWQ C28 C29 SINGLE y 1.357 0.0130 1.357 0.0130 +GWQ C27 N26 SINGLE y 1.325 0.0104 1.325 0.0104 +GWQ C52 C53 DOUBLE y 1.402 0.0103 1.402 0.0103 +GWQ C53 N50 SINGLE y 1.325 0.0104 1.325 0.0104 +GWQ C29 C31 DOUBLE y 1.402 0.0145 1.402 0.0145 +GWQ C30 N26 DOUBLE y 1.358 0.0123 1.358 0.0123 +GWQ C16 N17 DOUBLE y 1.325 0.0104 1.325 0.0104 +GWQ C15 C16 SINGLE y 1.402 0.0103 1.402 0.0103 +GWQ C18 N17 SINGLE y 1.352 0.0100 1.352 0.0100 +GWQ C30 C31 SINGLE y 1.411 0.0106 1.411 0.0106 +GWQ C31 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +GWQ C30 C38 SINGLE y 1.445 0.0118 1.445 0.0118 +GWQ C23 N22 SINGLE y 1.325 0.0104 1.325 0.0104 +GWQ C19 N22 DOUBLE y 1.352 0.0100 1.352 0.0100 +GWQ C14 C15 DOUBLE y 1.369 0.0100 1.369 0.0100 +GWQ C23 C24 DOUBLE y 1.402 0.0103 1.402 0.0103 +GWQ C18 C19 SINGLE y 1.452 0.0200 1.452 0.0200 +GWQ C13 C18 DOUBLE y 1.416 0.0200 1.416 0.0200 +GWQ C19 C20 SINGLE y 1.416 0.0200 1.416 0.0200 +GWQ C38 N39 DOUBLE y 1.358 0.0123 1.358 0.0123 +GWQ C37 N39 SINGLE y 1.325 0.0104 1.325 0.0104 +GWQ C34 C38 SINGLE y 1.411 0.0106 1.411 0.0106 +GWQ C32 C33 DOUBLE y 1.341 0.0158 1.341 0.0158 +GWQ C24 C25 SINGLE y 1.369 0.0100 1.369 0.0100 +GWQ C13 C14 SINGLE y 1.398 0.0100 1.398 0.0100 +GWQ C10 C13 SINGLE y 1.460 0.0100 1.460 0.0100 +GWQ C20 C25 DOUBLE y 1.398 0.0100 1.398 0.0100 +GWQ C11 C20 SINGLE y 1.460 0.0100 1.460 0.0100 +GWQ C10 C11 DOUBLE y 1.425 0.0100 1.425 0.0100 +GWQ C10 N09 SINGLE y 1.329 0.0100 1.329 0.0100 +GWQ C36 C37 DOUBLE y 1.402 0.0103 1.402 0.0103 +GWQ C33 C34 SINGLE y 1.430 0.0157 1.430 0.0157 +GWQ C34 C35 DOUBLE y 1.402 0.0145 1.402 0.0145 +GWQ C11 N12 SINGLE y 1.329 0.0100 1.329 0.0100 +GWQ C07 N09 DOUBLE y 1.355 0.0100 1.355 0.0100 +GWQ C08 N12 DOUBLE y 1.353 0.0100 1.353 0.0100 +GWQ C35 C36 SINGLE y 1.357 0.0130 1.357 0.0130 +GWQ C07 C08 SINGLE y 1.430 0.0103 1.430 0.0103 +GWQ C06 C07 SINGLE y 1.400 0.0100 1.400 0.0100 +GWQ C05 C08 SINGLE y 1.422 0.0100 1.422 0.0100 +GWQ C03 C06 DOUBLE y 1.378 0.0112 1.378 0.0112 +GWQ C04 C05 DOUBLE y 1.363 0.0100 1.363 0.0100 +GWQ C03 C04 SINGLE y 1.405 0.0142 1.405 0.0142 +GWQ C02 C03 SINGLE n 1.442 0.0100 1.442 0.0100 +GWQ C02 N01 TRIPLE n 1.143 0.0104 1.143 0.0104 +GWQ C51 H1 SINGLE n 1.085 0.0150 0.941 0.0175 +GWQ C52 H2 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C14 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +GWQ C15 H4 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C04 H5 SINGLE n 1.085 0.0150 0.941 0.0196 +GWQ C05 H6 SINGLE n 1.085 0.0150 0.943 0.0200 +GWQ C06 H7 SINGLE n 1.085 0.0150 0.939 0.0105 +GWQ C16 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C23 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C24 H10 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C25 H11 SINGLE n 1.085 0.0150 0.943 0.0165 +GWQ C27 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C28 H13 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C29 H14 SINGLE n 1.085 0.0150 0.941 0.0175 +GWQ C32 H15 SINGLE n 1.085 0.0150 0.942 0.0181 +GWQ C33 H16 SINGLE n 1.085 0.0150 0.942 0.0181 +GWQ C35 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +GWQ C36 H18 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C37 H19 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C41 H20 SINGLE n 1.085 0.0150 0.942 0.0200 +GWQ C42 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +GWQ C43 H22 SINGLE n 1.085 0.0150 0.941 0.0175 +GWQ C46 H23 SINGLE n 1.085 0.0150 0.942 0.0181 +GWQ C47 H24 SINGLE n 1.085 0.0150 0.942 0.0181 +GWQ C53 H25 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GWQ C48 C51 C52 119.906 1.50 +GWQ C48 C51 H1 119.879 1.50 +GWQ C52 C51 H1 120.215 1.50 +GWQ C51 C52 C53 118.847 1.50 +GWQ C51 C52 H2 120.684 1.50 +GWQ C53 C52 H2 120.469 1.50 +GWQ C13 C10 C11 119.623 1.50 +GWQ C13 C10 N09 118.567 1.50 +GWQ C11 C10 N09 121.811 1.50 +GWQ C18 C13 C14 118.239 1.50 +GWQ C18 C13 C10 120.424 1.50 +GWQ C14 C13 C10 121.337 1.50 +GWQ C15 C14 C13 119.240 1.50 +GWQ C15 C14 H3 120.391 1.50 +GWQ C13 C14 H3 120.369 1.50 +GWQ C16 C15 C14 118.678 1.50 +GWQ C16 C15 H4 120.472 1.50 +GWQ C14 C15 H4 120.850 1.50 +GWQ C03 C02 N01 178.552 1.50 +GWQ C06 C03 C04 119.761 1.50 +GWQ C06 C03 C02 120.411 2.79 +GWQ C04 C03 C02 119.828 1.50 +GWQ C05 C04 C03 120.685 1.50 +GWQ C05 C04 H5 119.329 1.50 +GWQ C03 C04 H5 119.985 1.50 +GWQ C08 C05 C04 120.469 1.50 +GWQ C08 C05 H6 119.597 1.53 +GWQ C04 C05 H6 119.934 1.50 +GWQ C07 C06 C03 120.323 1.50 +GWQ C07 C06 H7 119.539 1.63 +GWQ C03 C06 H7 120.138 1.50 +GWQ N09 C07 C08 121.394 1.50 +GWQ N09 C07 C06 119.199 1.50 +GWQ C08 C07 C06 119.408 1.50 +GWQ N12 C08 C07 121.394 1.50 +GWQ N12 C08 C05 119.252 1.50 +GWQ C07 C08 C05 119.354 1.50 +GWQ C20 C11 C10 119.623 1.50 +GWQ C20 C11 N12 118.567 1.50 +GWQ C10 C11 N12 121.811 1.50 +GWQ N17 C16 C15 124.071 1.50 +GWQ N17 C16 H8 117.760 1.50 +GWQ C15 C16 H8 118.169 1.50 +GWQ N17 C18 C19 117.460 1.50 +GWQ N17 C18 C13 122.586 1.50 +GWQ C19 C18 C13 119.954 1.50 +GWQ N22 C19 C18 117.460 1.50 +GWQ N22 C19 C20 122.586 1.50 +GWQ C18 C19 C20 119.954 1.50 +GWQ C19 C20 C25 118.239 1.50 +GWQ C19 C20 C11 120.424 1.50 +GWQ C25 C20 C11 121.337 1.50 +GWQ N22 C23 C24 124.071 1.50 +GWQ N22 C23 H9 117.760 1.50 +GWQ C24 C23 H9 118.169 1.50 +GWQ C23 C24 C25 118.678 1.50 +GWQ C23 C24 H10 120.472 1.50 +GWQ C25 C24 H10 120.850 1.50 +GWQ C24 C25 C20 119.240 1.50 +GWQ C24 C25 H11 120.391 1.50 +GWQ C20 C25 H11 120.369 1.50 +GWQ C28 C27 N26 124.025 1.50 +GWQ C28 C27 H12 118.192 1.50 +GWQ N26 C27 H12 117.783 1.50 +GWQ C27 C28 C29 118.847 1.50 +GWQ C27 C28 H13 120.469 1.50 +GWQ C29 C28 H13 120.684 1.50 +GWQ C28 C29 C31 119.906 1.50 +GWQ C28 C29 H14 120.215 1.50 +GWQ C31 C29 H14 119.879 1.50 +GWQ N26 C30 C31 122.294 1.50 +GWQ N26 C30 C38 118.538 1.50 +GWQ C31 C30 C38 119.168 1.50 +GWQ C29 C31 C30 117.382 1.50 +GWQ C29 C31 C32 122.953 1.50 +GWQ C30 C31 C32 119.665 1.50 +GWQ C31 C32 C33 121.167 1.50 +GWQ C31 C32 H15 119.198 1.50 +GWQ C33 C32 H15 119.635 1.50 +GWQ C32 C33 C34 121.167 1.50 +GWQ C32 C33 H16 119.635 1.50 +GWQ C34 C33 H16 119.198 1.50 +GWQ C38 C34 C33 119.660 1.50 +GWQ C38 C34 C35 117.387 1.50 +GWQ C33 C34 C35 122.953 1.50 +GWQ C34 C35 C36 119.906 1.50 +GWQ C34 C35 H17 119.879 1.50 +GWQ C36 C35 H17 120.215 1.50 +GWQ C37 C36 C35 118.847 1.50 +GWQ C37 C36 H18 120.469 1.50 +GWQ C35 C36 H18 120.684 1.50 +GWQ N39 C37 C36 124.025 1.50 +GWQ N39 C37 H19 117.783 1.50 +GWQ C36 C37 H19 118.192 1.50 +GWQ C30 C38 N39 118.538 1.50 +GWQ C30 C38 C34 119.168 1.50 +GWQ N39 C38 C34 122.294 1.50 +GWQ C42 C41 N40 124.025 1.50 +GWQ C42 C41 H20 118.192 1.50 +GWQ N40 C41 H20 117.783 1.50 +GWQ C43 C42 C41 118.847 1.50 +GWQ C43 C42 H21 120.684 1.50 +GWQ C41 C42 H21 120.469 1.50 +GWQ C44 C43 C42 119.906 1.50 +GWQ C44 C43 H22 119.879 1.50 +GWQ C42 C43 H22 120.215 1.50 +GWQ C46 C44 C43 122.948 1.50 +GWQ C46 C44 C45 119.665 1.50 +GWQ C43 C44 C45 117.387 1.50 +GWQ C44 C45 C49 119.168 1.50 +GWQ C44 C45 N40 122.294 1.50 +GWQ C49 C45 N40 118.538 1.50 +GWQ C47 C46 C44 121.167 1.50 +GWQ C47 C46 H23 119.635 1.50 +GWQ C44 C46 H23 119.198 1.50 +GWQ C46 C47 C48 121.167 1.50 +GWQ C46 C47 H24 119.635 1.50 +GWQ C48 C47 H24 119.198 1.50 +GWQ C47 C48 C51 122.948 1.50 +GWQ C47 C48 C49 119.665 1.50 +GWQ C51 C48 C49 117.387 1.50 +GWQ C48 C49 C45 119.168 1.50 +GWQ C48 C49 N50 122.294 1.50 +GWQ C45 C49 N50 118.538 1.50 +GWQ C52 C53 N50 124.025 1.50 +GWQ C52 C53 H25 118.192 1.50 +GWQ N50 C53 H25 117.783 1.50 +GWQ C10 N09 C07 116.796 1.50 +GWQ C11 N12 C08 116.796 1.50 +GWQ C16 N17 C18 117.185 1.50 +GWQ C23 N22 C19 117.185 1.50 +GWQ C27 N26 C30 117.541 1.50 +GWQ C38 N39 C37 117.541 1.50 +GWQ C45 N40 C41 117.541 1.50 +GWQ C49 N50 C53 117.541 1.50 +GWQ N22 RU1 N17 90.003 2.689 +GWQ N22 RU1 N26 90.003 2.689 +GWQ N22 RU1 N39 90.003 2.689 +GWQ N22 RU1 N40 90.003 2.689 +GWQ N22 RU1 N50 180.0 3.121 +GWQ N17 RU1 N26 180.0 3.121 +GWQ N17 RU1 N39 90.003 2.689 +GWQ N17 RU1 N40 90.003 2.689 +GWQ N17 RU1 N50 90.003 2.689 +GWQ N26 RU1 N39 90.003 2.689 +GWQ N26 RU1 N40 90.003 2.689 +GWQ N26 RU1 N50 90.003 2.689 +GWQ N39 RU1 N40 180.0 3.121 +GWQ N39 RU1 N50 90.003 2.689 +GWQ N40 RU1 N50 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GWQ const_175 C48 C51 C52 C53 0.000 0.0 1 +GWQ const_178 H1 C51 C52 H2 0.000 0.0 1 +GWQ const_163 C49 C48 C51 C52 0.000 0.0 1 +GWQ const_166 C47 C48 C51 H1 0.000 0.0 1 +GWQ const_sp2_sp2_5 C03 C06 C07 C08 0.000 0.0 1 +GWQ const_sp2_sp2_8 H7 C06 C07 N09 0.000 0.0 1 +GWQ const_sp2_sp2_9 N09 C07 C08 N12 0.000 0.0 1 +GWQ const_12 C06 C07 C08 C05 0.000 0.0 1 +GWQ const_29 C08 C07 N09 C10 0.000 0.0 1 +GWQ const_27 C07 C08 N12 C11 0.000 0.0 1 +GWQ const_47 C10 C11 C20 C19 0.000 0.0 1 +GWQ const_50 N12 C11 C20 C25 0.000 0.0 1 +GWQ const_25 C10 C11 N12 C08 0.000 0.0 1 +GWQ const_53 C15 C16 N17 C18 0.000 0.0 1 +GWQ const_39 C13 C18 C19 C20 0.000 0.0 1 +GWQ const_42 N17 C18 C19 N22 0.000 0.0 1 +GWQ const_51 C13 C18 N17 C16 0.000 0.0 1 +GWQ const_43 N22 C19 C20 C25 0.000 0.0 1 +GWQ const_46 C18 C19 C20 C11 0.000 0.0 1 +GWQ const_63 C20 C19 N22 C23 0.000 0.0 1 +GWQ const_75 C19 C20 C25 C24 0.000 0.0 1 +GWQ const_78 C11 C20 C25 H11 0.000 0.0 1 +GWQ const_67 N22 C23 C24 C25 0.000 0.0 1 +GWQ const_70 H9 C23 C24 H10 0.000 0.0 1 +GWQ const_65 C24 C23 N22 C19 0.000 0.0 1 +GWQ const_71 C23 C24 C25 C20 0.000 0.0 1 +GWQ const_74 H10 C24 C25 H11 0.000 0.0 1 +GWQ const_171 C51 C52 C53 N50 0.000 0.0 1 +GWQ const_174 H2 C52 C53 H25 0.000 0.0 1 +GWQ const_79 N26 C27 C28 C29 0.000 0.0 1 +GWQ const_82 H12 C27 C28 H13 0.000 0.0 1 +GWQ const_181 C28 C27 N26 C30 0.000 0.0 1 +GWQ const_83 C27 C28 C29 C31 0.000 0.0 1 +GWQ const_86 H13 C28 C29 H14 0.000 0.0 1 +GWQ const_87 C28 C29 C31 C30 0.000 0.0 1 +GWQ const_90 H14 C29 C31 C32 0.000 0.0 1 +GWQ const_91 N26 C30 C31 C29 0.000 0.0 1 +GWQ const_94 C38 C30 C31 C32 0.000 0.0 1 +GWQ const_183 C31 C30 C38 C34 0.000 0.0 1 +GWQ const_186 N26 C30 C38 N39 0.000 0.0 1 +GWQ const_95 C31 C30 N26 C27 0.000 0.0 1 +GWQ const_97 C30 C31 C32 C33 0.000 0.0 1 +GWQ const_100 C29 C31 C32 H15 0.000 0.0 1 +GWQ const_101 C31 C32 C33 C34 0.000 0.0 1 +GWQ const_104 H15 C32 C33 H16 0.000 0.0 1 +GWQ const_105 C32 C33 C34 C38 0.000 0.0 1 +GWQ const_108 H16 C33 C34 C35 0.000 0.0 1 +GWQ const_193 C38 C34 C35 C36 0.000 0.0 1 +GWQ const_196 C33 C34 C35 H17 0.000 0.0 1 +GWQ const_109 C33 C34 C38 C30 0.000 0.0 1 +GWQ const_112 C35 C34 C38 N39 0.000 0.0 1 +GWQ const_121 C34 C35 C36 C37 0.000 0.0 1 +GWQ const_124 H17 C35 C36 H18 0.000 0.0 1 +GWQ const_21 C13 C10 C11 C20 0.000 0.0 1 +GWQ const_24 N09 C10 C11 N12 0.000 0.0 1 +GWQ const_31 C11 C10 C13 C18 0.000 0.0 1 +GWQ const_34 N09 C10 C13 C14 0.000 0.0 1 +GWQ const_191 C11 C10 N09 C07 0.000 0.0 1 +GWQ const_117 C35 C36 C37 N39 0.000 0.0 1 +GWQ const_120 H18 C36 C37 H19 0.000 0.0 1 +GWQ const_115 C36 C37 N39 C38 0.000 0.0 1 +GWQ const_113 C34 C38 N39 C37 0.000 0.0 1 +GWQ const_125 N40 C41 C42 C43 0.000 0.0 1 +GWQ const_128 H20 C41 C42 H21 0.000 0.0 1 +GWQ const_179 C42 C41 N40 C45 0.000 0.0 1 +GWQ const_129 C41 C42 C43 C44 0.000 0.0 1 +GWQ const_132 H21 C42 C43 H22 0.000 0.0 1 +GWQ const_133 C42 C43 C44 C45 0.000 0.0 1 +GWQ const_136 H22 C43 C44 C46 0.000 0.0 1 +GWQ const_137 C46 C44 C45 C49 0.000 0.0 1 +GWQ const_140 C43 C44 C45 N40 0.000 0.0 1 +GWQ const_143 C45 C44 C46 C47 0.000 0.0 1 +GWQ const_146 C43 C44 C46 H23 0.000 0.0 1 +GWQ const_159 C44 C45 C49 C48 0.000 0.0 1 +GWQ const_162 N40 C45 C49 N50 0.000 0.0 1 +GWQ const_141 C44 C45 N40 C41 0.000 0.0 1 +GWQ const_147 C44 C46 C47 C48 0.000 0.0 1 +GWQ const_150 H23 C46 C47 H24 0.000 0.0 1 +GWQ const_151 C46 C47 C48 C49 0.000 0.0 1 +GWQ const_154 H24 C47 C48 C51 0.000 0.0 1 +GWQ const_35 C14 C13 C18 N17 0.000 0.0 1 +GWQ const_38 C10 C13 C18 C19 0.000 0.0 1 +GWQ const_187 C18 C13 C14 C15 0.000 0.0 1 +GWQ const_190 C10 C13 C14 H3 0.000 0.0 1 +GWQ const_155 C47 C48 C49 C45 0.000 0.0 1 +GWQ const_158 C51 C48 C49 N50 0.000 0.0 1 +GWQ const_167 C48 C49 N50 C53 0.000 0.0 1 +GWQ const_169 C52 C53 N50 C49 0.000 0.0 1 +GWQ const_59 C13 C14 C15 C16 0.000 0.0 1 +GWQ const_62 H3 C14 C15 H4 0.000 0.0 1 +GWQ const_55 C14 C15 C16 N17 0.000 0.0 1 +GWQ const_58 H4 C15 C16 H8 0.000 0.0 1 +GWQ other_tor_1 N01 C02 C03 C06 90.000 20.0 1 +GWQ const_sp2_sp2_1 C04 C03 C06 C07 0.000 0.0 1 +GWQ const_sp2_sp2_4 C02 C03 C06 H7 0.000 0.0 1 +GWQ const_197 C06 C03 C04 C05 0.000 0.0 1 +GWQ const_200 C02 C03 C04 H5 0.000 0.0 1 +GWQ const_17 C03 C04 C05 C08 0.000 0.0 1 +GWQ const_20 H5 C04 C05 H6 0.000 0.0 1 +GWQ const_13 C04 C05 C08 C07 0.000 0.0 1 +GWQ const_16 H6 C05 C08 N12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GWQ plan-1 C45 0.020 +GWQ plan-1 C47 0.020 +GWQ plan-1 C48 0.020 +GWQ plan-1 C49 0.020 +GWQ plan-1 C51 0.020 +GWQ plan-1 C52 0.020 +GWQ plan-1 C53 0.020 +GWQ plan-1 H1 0.020 +GWQ plan-1 H2 0.020 +GWQ plan-1 H25 0.020 +GWQ plan-1 N50 0.020 +GWQ plan-2 C02 0.020 +GWQ plan-2 C03 0.020 +GWQ plan-2 C04 0.020 +GWQ plan-2 C05 0.020 +GWQ plan-2 C06 0.020 +GWQ plan-2 C07 0.020 +GWQ plan-2 C08 0.020 +GWQ plan-2 H5 0.020 +GWQ plan-2 H6 0.020 +GWQ plan-2 H7 0.020 +GWQ plan-2 N09 0.020 +GWQ plan-2 N12 0.020 +GWQ plan-3 C05 0.020 +GWQ plan-3 C06 0.020 +GWQ plan-3 C07 0.020 +GWQ plan-3 C08 0.020 +GWQ plan-3 C10 0.020 +GWQ plan-3 C11 0.020 +GWQ plan-3 C13 0.020 +GWQ plan-3 C20 0.020 +GWQ plan-3 N09 0.020 +GWQ plan-3 N12 0.020 +GWQ plan-4 C10 0.020 +GWQ plan-4 C11 0.020 +GWQ plan-4 C13 0.020 +GWQ plan-4 C14 0.020 +GWQ plan-4 C18 0.020 +GWQ plan-4 C19 0.020 +GWQ plan-4 C20 0.020 +GWQ plan-4 C25 0.020 +GWQ plan-4 N09 0.020 +GWQ plan-4 N12 0.020 +GWQ plan-4 N17 0.020 +GWQ plan-4 N22 0.020 +GWQ plan-5 C10 0.020 +GWQ plan-5 C13 0.020 +GWQ plan-5 C14 0.020 +GWQ plan-5 C15 0.020 +GWQ plan-5 C16 0.020 +GWQ plan-5 C18 0.020 +GWQ plan-5 C19 0.020 +GWQ plan-5 H3 0.020 +GWQ plan-5 H4 0.020 +GWQ plan-5 H8 0.020 +GWQ plan-5 N17 0.020 +GWQ plan-6 C11 0.020 +GWQ plan-6 C18 0.020 +GWQ plan-6 C19 0.020 +GWQ plan-6 C20 0.020 +GWQ plan-6 C23 0.020 +GWQ plan-6 C24 0.020 +GWQ plan-6 C25 0.020 +GWQ plan-6 H10 0.020 +GWQ plan-6 H11 0.020 +GWQ plan-6 H9 0.020 +GWQ plan-6 N22 0.020 +GWQ plan-7 C27 0.020 +GWQ plan-7 C28 0.020 +GWQ plan-7 C29 0.020 +GWQ plan-7 C30 0.020 +GWQ plan-7 C31 0.020 +GWQ plan-7 C32 0.020 +GWQ plan-7 C38 0.020 +GWQ plan-7 H12 0.020 +GWQ plan-7 H13 0.020 +GWQ plan-7 H14 0.020 +GWQ plan-7 N26 0.020 +GWQ plan-8 C29 0.020 +GWQ plan-8 C30 0.020 +GWQ plan-8 C31 0.020 +GWQ plan-8 C32 0.020 +GWQ plan-8 C33 0.020 +GWQ plan-8 C34 0.020 +GWQ plan-8 C35 0.020 +GWQ plan-8 C38 0.020 +GWQ plan-8 H15 0.020 +GWQ plan-8 H16 0.020 +GWQ plan-8 N26 0.020 +GWQ plan-8 N39 0.020 +GWQ plan-9 C30 0.020 +GWQ plan-9 C33 0.020 +GWQ plan-9 C34 0.020 +GWQ plan-9 C35 0.020 +GWQ plan-9 C36 0.020 +GWQ plan-9 C37 0.020 +GWQ plan-9 C38 0.020 +GWQ plan-9 H17 0.020 +GWQ plan-9 H18 0.020 +GWQ plan-9 H19 0.020 +GWQ plan-9 N39 0.020 +GWQ plan-10 C41 0.020 +GWQ plan-10 C42 0.020 +GWQ plan-10 C43 0.020 +GWQ plan-10 C44 0.020 +GWQ plan-10 C45 0.020 +GWQ plan-10 C46 0.020 +GWQ plan-10 C49 0.020 +GWQ plan-10 H20 0.020 +GWQ plan-10 H21 0.020 +GWQ plan-10 H22 0.020 +GWQ plan-10 N40 0.020 +GWQ plan-11 C43 0.020 +GWQ plan-11 C44 0.020 +GWQ plan-11 C45 0.020 +GWQ plan-11 C46 0.020 +GWQ plan-11 C47 0.020 +GWQ plan-11 C48 0.020 +GWQ plan-11 C49 0.020 +GWQ plan-11 C51 0.020 +GWQ plan-11 H23 0.020 +GWQ plan-11 H24 0.020 +GWQ plan-11 N40 0.020 +GWQ plan-11 N50 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GWQ ring-1 C51 YES +GWQ ring-1 C52 YES +GWQ ring-1 C48 YES +GWQ ring-1 C49 YES +GWQ ring-1 C53 YES +GWQ ring-1 N50 YES +GWQ ring-2 C03 YES +GWQ ring-2 C04 YES +GWQ ring-2 C05 YES +GWQ ring-2 C06 YES +GWQ ring-2 C07 YES +GWQ ring-2 C08 YES +GWQ ring-3 C10 YES +GWQ ring-3 C07 YES +GWQ ring-3 C08 YES +GWQ ring-3 C11 YES +GWQ ring-3 N09 YES +GWQ ring-3 N12 YES +GWQ ring-4 C10 YES +GWQ ring-4 C13 YES +GWQ ring-4 C11 YES +GWQ ring-4 C18 YES +GWQ ring-4 C19 YES +GWQ ring-4 C20 YES +GWQ ring-5 C13 YES +GWQ ring-5 C14 YES +GWQ ring-5 C15 YES +GWQ ring-5 C16 YES +GWQ ring-5 C18 YES +GWQ ring-5 N17 YES +GWQ ring-6 C19 YES +GWQ ring-6 C20 YES +GWQ ring-6 C23 YES +GWQ ring-6 C24 YES +GWQ ring-6 C25 YES +GWQ ring-6 N22 YES +GWQ ring-7 C27 YES +GWQ ring-7 C28 YES +GWQ ring-7 C29 YES +GWQ ring-7 C30 YES +GWQ ring-7 C31 YES +GWQ ring-7 N26 YES +GWQ ring-8 C30 YES +GWQ ring-8 C31 YES +GWQ ring-8 C32 YES +GWQ ring-8 C33 YES +GWQ ring-8 C34 YES +GWQ ring-8 C38 YES +GWQ ring-9 C34 YES +GWQ ring-9 C35 YES +GWQ ring-9 C36 YES +GWQ ring-9 C37 YES +GWQ ring-9 C38 YES +GWQ ring-9 N39 YES +GWQ ring-10 C41 YES +GWQ ring-10 C42 YES +GWQ ring-10 C43 YES +GWQ ring-10 C44 YES +GWQ ring-10 C45 YES +GWQ ring-10 N40 YES +GWQ ring-11 C44 YES +GWQ ring-11 C45 YES +GWQ ring-11 C46 YES +GWQ ring-11 C47 YES +GWQ ring-11 C48 YES +GWQ ring-11 C49 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWQ acedrg 290 "dictionary generator" +GWQ acedrg_database 12 "data source" +GWQ rdkit 2019.09.1 "Chemoinformatics tool" +GWQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GWQ servalcat 0.4.62 'optimization tool' diff --git a/g/GWW.cif b/g/GWW.cif new file mode 100644 index 0000000000..64dae88198 --- /dev/null +++ b/g/GWW.cif @@ -0,0 +1,110 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GWW GWW pentakis(oxidanyl)molybdenum NON-POLYMER 10 5 . + +data_comp_GWW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GWW MO1 MO1 MO MO 5.00 55.430 32.300 19.693 +GWW O1 O1 O O -1 56.935 32.720 20.362 +GWW O3 O3 O O -1 55.340 31.128 18.464 +GWW O4 O4 O O -1 54.016 33.056 20.257 +GWW O5 O5 O O -1 55.798 33.615 18.460 +GWW O6 O6 O O -1 55.406 30.993 20.988 +GWW H1 H1 H H 0 56.811 33.176 21.087 +GWW H2 H2 H H 0 54.510 30.959 18.287 +GWW H3 H3 H H 0 53.322 32.640 19.947 +GWW H4 H4 H H 0 55.056 33.942 18.156 +GWW H5 H5 H H 0 54.586 30.797 21.186 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GWW O1 O(H) +GWW O3 O(H) +GWW O4 O(H) +GWW O5 O(H) +GWW O6 O(H) +GWW H1 H(O) +GWW H2 H(O) +GWW H3 H(O) +GWW H4 H(O) +GWW H5 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GWW O3 MO1 SING n 1.7 0.02 1.7 0.02 +GWW O5 MO1 SING n 1.84 0.1 1.84 0.1 +GWW MO1 O4 SING n 1.7 0.02 1.7 0.02 +GWW MO1 O1 SING n 1.7 0.02 1.7 0.02 +GWW MO1 O6 SING n 1.84 0.1 1.84 0.1 +GWW O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +GWW O3 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +GWW O4 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +GWW O5 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +GWW O6 H5 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GWW MO1 O3 H2 109.47 5.0 +GWW MO1 O5 H4 109.47 5.0 +GWW MO1 O4 H3 109.47 5.0 +GWW MO1 O1 H1 109.47 5.0 +GWW MO1 O6 H5 109.47 5.0 +GWW O3 MO1 O4 119.393 9.544 +GWW O3 MO1 O5 90.622 9.408 +GWW O3 MO1 O1 119.393 9.544 +GWW O3 MO1 O6 90.622 9.408 +GWW O4 MO1 O5 90.622 9.408 +GWW O4 MO1 O1 119.393 9.544 +GWW O4 MO1 O6 90.622 9.408 +GWW O5 MO1 O1 90.622 9.408 +GWW O5 MO1 O6 159.6 10.119 +GWW O1 MO1 O6 90.622 9.408 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GWW acedrg 290 "dictionary generator" +GWW acedrg_database 12 "data source" +GWW rdkit 2019.09.1 "Chemoinformatics tool" +GWW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GWW servalcat 0.4.62 'optimization tool' diff --git a/g/GXW.cif b/g/GXW.cif new file mode 100644 index 0000000000..28259602b3 --- /dev/null +++ b/g/GXW.cif @@ -0,0 +1,623 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GXW GXW "Cu(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . + +data_comp_GXW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GXW W1 W1 W W 11.00 26.875 25.731 20.600 +GXW W10 W10 W W 10.00 22.604 20.435 20.291 +GXW W11 W11 W W 10.00 24.301 20.441 18.342 +GXW W12 W12 W W 11.00 23.965 22.506 15.952 +GXW W13 W13 W W 11.00 22.041 24.283 15.986 +GXW W14 W14 W W 11.00 19.929 24.259 18.407 +GXW W15 W15 W W 11.00 20.174 22.471 20.298 +GXW W16 W16 W W 11.00 21.950 20.059 16.245 +GXW W17 W17 W W 11.00 20.209 20.043 18.241 +GXW W2 W2 W W 11.00 24.933 27.444 20.660 +GXW W3 W3 W W 11.00 25.146 25.715 22.580 +GXW W4 W4 W W 10.00 22.162 24.677 22.045 +GXW W5 W5 W W 10.00 21.950 26.437 20.135 +GXW W6 W6 W W 11.00 24.024 26.456 17.767 +GXW W7 W7 W W 11.00 25.946 24.713 17.705 +GXW W8 W8 W W 11.00 26.282 22.649 20.068 +GXW W9 W9 W W 11.00 24.577 22.635 22.034 +GXW CU1 CU1 CU CU 8.00 19.117 21.921 15.538 +GXW O1 O1 O O -2 28.595 25.992 20.612 +GXW O10 O10 O O -2 23.191 27.520 20.710 +GXW O11 O11 O O -2 25.390 25.963 24.284 +GXW O12 O12 O O -2 25.274 23.999 22.869 +GXW O13 O13 O O -2 23.432 25.542 22.875 +GXW O14 O14 O O -2 21.313 24.606 23.562 +GXW O15 O15 O O -2 21.249 26.124 21.702 +GXW O16 O16 O O 0 22.786 24.930 20.432 +GXW O17 O17 O O -2 23.026 23.248 22.501 +GXW O18 O18 O O -2 20.950 23.580 21.412 +GXW O19 O19 O O -2 20.700 25.550 19.298 +GXW O2 O2 O O -2 26.875 25.768 22.345 +GXW O20 O20 O O -2 22.492 26.754 18.520 +GXW O21 O21 O O -2 20.903 27.823 20.027 +GXW O22 O22 O O -2 25.475 26.156 16.843 +GXW O23 O23 O O -2 23.024 25.573 16.638 +GXW O24 O24 O OP -1 24.431 24.944 18.544 +GXW O25 O25 O O -2 23.762 27.852 16.762 +GXW O26 O26 O O -2 25.165 23.619 16.579 +GXW O27 O27 O O -2 27.339 24.656 16.664 +GXW O28 O28 O O -2 26.523 23.271 18.470 +GXW O29 O29 O O -2 25.540 21.311 19.219 +GXW O3 O3 O O -2 27.197 24.017 20.646 +GXW O30 O30 O O -2 26.107 21.898 21.633 +GXW O31 O31 O O -2 27.789 21.793 19.922 +GXW O32 O32 O OP -1 24.692 23.286 20.417 +GXW O33 O33 O O -2 24.648 21.766 23.540 +GXW O34 O34 O O -2 23.639 21.299 21.406 +GXW O35 O35 O O -2 21.371 19.546 19.440 +GXW O36 O36 O O -2 22.410 19.268 21.567 +GXW O37 O37 O O -2 23.884 19.414 19.690 +GXW O38 O38 O O -2 21.291 21.334 20.976 +GXW O39 O39 O O 0 23.046 21.490 18.967 +GXW O4 O4 O O -2 26.937 25.568 18.861 +GXW O40 O40 O O -2 25.547 19.282 17.979 +GXW O41 O41 O O -2 23.295 19.555 17.231 +GXW O42 O42 O O -2 24.786 21.355 16.954 +GXW O43 O43 O O -2 23.274 23.709 14.892 +GXW O44 O44 O O -2 25.080 22.138 14.668 +GXW O45 O45 O OP -1 22.772 23.118 17.072 +GXW O46 O46 O O -2 22.975 21.184 15.385 +GXW O47 O47 O O -2 21.595 25.453 14.777 +GXW O48 O48 O O -2 20.852 23.260 15.228 +GXW O49 O49 O O -2 20.743 24.836 16.991 +GXW O5 O5 O O -2 26.666 27.458 20.459 +GXW O50 O50 O O -2 19.023 23.676 19.781 +GXW O51 O51 O O -2 18.660 25.420 18.141 +GXW O52 O52 O O -2 19.025 23.236 17.324 +GXW O53 O53 O OP -1 21.119 23.102 18.972 +GXW O54 O54 O O -2 19.062 22.075 21.577 +GXW O55 O55 O O -2 19.488 21.149 19.385 +GXW O56 O56 O O -2 22.411 18.799 15.138 +GXW O57 O57 O O -2 20.703 20.477 15.105 +GXW O58 O58 O O -2 20.861 18.951 17.043 +GXW O59 O59 O OP -1 21.160 21.182 17.322 +GXW O6 O6 O OP -1 25.149 25.725 20.838 +GXW O60 O60 O O -2 18.904 20.464 17.168 +GXW O61 O61 O O -2 19.186 18.768 18.837 +GXW O7 O7 O O -2 24.968 29.184 20.703 +GXW O8 O8 O O -2 25.001 27.445 22.404 +GXW O9 O9 O O -2 24.755 27.532 18.927 +GXW P1 P1 P P 0 24.271 24.728 20.063 +GXW P2 P2 P P 0 22.014 22.216 18.075 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GXW O1 O +GXW O10 O +GXW O11 O +GXW O12 O +GXW O13 O +GXW O14 O +GXW O15 O +GXW O16 O(PO3) +GXW O17 O +GXW O18 O +GXW O19 O +GXW O2 O +GXW O20 O +GXW O21 O +GXW O22 O +GXW O23 O +GXW O24 O(PO3) +GXW O25 O +GXW O26 O +GXW O27 O +GXW O28 O +GXW O29 O +GXW O3 O +GXW O30 O +GXW O31 O +GXW O32 O(PO3) +GXW O33 O +GXW O34 O +GXW O35 O +GXW O36 O +GXW O37 O +GXW O38 O +GXW O39 O(PO3) +GXW O4 O +GXW O40 O +GXW O41 O +GXW O42 O +GXW O43 O +GXW O44 O +GXW O45 O(PO3) +GXW O46 O +GXW O47 O +GXW O48 O +GXW O49 O +GXW O5 O +GXW O50 O +GXW O51 O +GXW O52 O +GXW O53 O(PO3) +GXW O54 O +GXW O55 O +GXW O56 O +GXW O57 O +GXW O58 O +GXW O59 O(PO3) +GXW O6 O(PO3) +GXW O60 O +GXW O61 O +GXW O7 O +GXW O8 O +GXW O9 O +GXW P1 P(O)4 +GXW P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GXW O1 W1 SING n 1.74 0.03 1.74 0.03 +GXW O10 W2 SING n 1.74 0.03 1.74 0.03 +GXW O10 W5 SING n 1.74 0.03 1.74 0.03 +GXW O11 W3 SING n 1.74 0.03 1.74 0.03 +GXW O12 W3 SING n 1.74 0.03 1.74 0.03 +GXW O12 W9 SING n 1.74 0.03 1.74 0.03 +GXW O13 W3 SING n 1.74 0.03 1.74 0.03 +GXW O13 W4 SING n 1.74 0.03 1.74 0.03 +GXW O14 W4 SING n 1.74 0.03 1.74 0.03 +GXW O15 W4 SING n 1.74 0.03 1.74 0.03 +GXW O15 W5 SING n 1.74 0.03 1.74 0.03 +GXW O16 W4 SING n 1.74 0.03 1.74 0.03 +GXW O16 W5 SING n 1.74 0.03 1.74 0.03 +GXW O17 W4 SING n 1.74 0.03 1.74 0.03 +GXW O17 W9 SING n 1.74 0.03 1.74 0.03 +GXW O18 W15 SING n 1.74 0.03 1.74 0.03 +GXW O18 W4 SING n 1.74 0.03 1.74 0.03 +GXW O19 W14 SING n 1.74 0.03 1.74 0.03 +GXW O19 W5 SING n 1.74 0.03 1.74 0.03 +GXW O2 W1 SING n 1.74 0.03 1.74 0.03 +GXW O2 W3 SING n 1.74 0.03 1.74 0.03 +GXW O20 W5 SING n 1.74 0.03 1.74 0.03 +GXW O20 W6 SING n 1.74 0.03 1.74 0.03 +GXW O21 W5 SING n 1.74 0.03 1.74 0.03 +GXW O22 W6 SING n 1.74 0.03 1.74 0.03 +GXW O22 W7 SING n 1.74 0.03 1.74 0.03 +GXW O23 W13 SING n 1.74 0.03 1.74 0.03 +GXW O23 W6 SING n 1.74 0.03 1.74 0.03 +GXW O24 W6 SING n 1.74 0.03 1.74 0.03 +GXW O24 W7 SING n 1.74 0.03 1.74 0.03 +GXW O25 W6 SING n 1.74 0.03 1.74 0.03 +GXW O26 W12 SING n 1.74 0.03 1.74 0.03 +GXW O26 W7 SING n 1.74 0.03 1.74 0.03 +GXW O27 W7 SING n 1.74 0.03 1.74 0.03 +GXW O28 W7 SING n 1.74 0.03 1.74 0.03 +GXW O28 W8 SING n 1.74 0.03 1.74 0.03 +GXW O29 W11 SING n 1.74 0.03 1.74 0.03 +GXW O29 W8 SING n 1.74 0.03 1.74 0.03 +GXW O3 W1 SING n 1.74 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+_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GXW acedrg 290 "dictionary generator" +GXW acedrg_database 12 "data source" +GXW rdkit 2019.09.1 "Chemoinformatics tool" +GXW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GXW servalcat 0.4.62 'optimization tool' diff --git a/g/GXZ.cif b/g/GXZ.cif new file mode 100644 index 0000000000..cbbc98877f --- /dev/null +++ b/g/GXZ.cif @@ -0,0 +1,623 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GXZ GXZ "Ni(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . + +data_comp_GXZ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id 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7.426 +GXZ O23 W2L O7L 89.679 6.998 +GXZ O23 W2L OAL 89.679 6.998 +GXZ O7L W2L OAL 89.679 6.998 +GXZ O2 W3 O5 89.679 6.998 +GXZ O2 W3 O6 168.941 8.321 +GXZ O2 W3 O15 89.679 6.998 +GXZ O2 W3 O19 89.679 6.998 +GXZ O2 W3 O1 89.679 6.998 +GXZ O5 W3 O6 89.679 6.998 +GXZ O5 W3 O15 168.941 8.321 +GXZ O5 W3 O19 89.679 6.998 +GXZ O5 W3 O1 89.679 6.998 +GXZ O6 W3 O15 89.679 6.998 +GXZ O6 W3 O19 89.679 6.998 +GXZ O6 W3 O1 89.679 6.998 +GXZ O15 W3 O19 89.679 6.998 +GXZ O15 W3 O1 89.679 6.998 +GXZ O19 W3 O1 168.317 7.426 +GXZ O5L W3L OHL 89.679 6.998 +GXZ O5L W3L OEL 168.941 8.321 +GXZ O5L W3L O6 89.679 6.998 +GXZ O5L W3L O1 89.679 6.998 +GXZ O5L W3L O2L 89.679 6.998 +GXZ OHL W3L OEL 89.679 6.998 +GXZ OHL W3L O6 89.679 6.998 +GXZ OHL W3L O1 168.941 8.321 +GXZ OHL W3L O2L 89.679 6.998 +GXZ OEL W3L O6 89.679 6.998 +GXZ OEL W3L O1 89.679 6.998 +GXZ OEL W3L O2L 89.679 6.998 +GXZ O6 W3L O1 89.679 6.998 +GXZ O6 W3L O2L 168.317 7.426 +GXZ O1 W3L O2L 89.679 6.998 +GXZ O14 W4 O16 89.679 6.998 +GXZ O14 W4 O28 89.679 6.998 +GXZ O14 W4 O30 89.679 6.998 +GXZ O14 W4 O33 89.679 6.998 +GXZ O14 W4 O34 168.941 8.321 +GXZ O16 W4 O28 89.679 6.998 +GXZ O16 W4 O30 168.941 8.321 +GXZ O16 W4 O33 89.679 6.998 +GXZ O16 W4 O34 89.679 6.998 +GXZ O28 W4 O30 89.679 6.998 +GXZ O28 W4 O33 168.317 7.426 +GXZ O28 W4 O34 89.679 6.998 +GXZ O30 W4 O33 89.679 6.998 +GXZ O30 W4 O34 89.679 6.998 +GXZ O33 W4 O34 89.679 6.998 +GXZ OCL W4L OFL 89.679 6.998 +GXZ OCL W4L ONL 89.679 6.998 +GXZ OCL W4L OPL 89.679 6.998 +GXZ OCL W4L OQL 168.941 8.321 +GXZ OCL W4L OML 89.679 6.998 +GXZ OFL W4L ONL 168.941 8.321 +GXZ OFL W4L OPL 89.679 6.998 +GXZ OFL W4L OQL 89.679 6.998 +GXZ OFL W4L OML 89.679 6.998 +GXZ ONL W4L OPL 89.679 6.998 +GXZ ONL W4L OQL 89.679 6.998 +GXZ ONL W4L OML 89.679 6.998 +GXZ OPL W4L OQL 89.679 6.998 +GXZ OPL W4L OML 168.317 7.426 +GXZ OQL W4L OML 89.679 6.998 +GXZ O14 W5 O28 89.679 6.998 +GXZ O14 W5 O7L 89.679 6.998 +GXZ O14 W5 O3 89.679 6.998 +GXZ O14 W5 O13 168.941 8.321 +GXZ O14 W5 O8 89.679 6.998 +GXZ O28 W5 O7L 89.679 6.998 +GXZ O28 W5 O3 168.941 8.321 +GXZ O28 W5 O13 89.679 6.998 +GXZ O28 W5 O8 89.679 6.998 +GXZ O7L W5 O3 89.679 6.998 +GXZ O7L W5 O13 89.679 6.998 +GXZ O7L W5 O8 168.317 7.426 +GXZ O3 W5 O13 89.679 6.998 +GXZ O3 W5 O8 89.679 6.998 +GXZ O13 W5 O8 89.679 6.998 +GXZ OCL W5L O7 89.679 6.998 +GXZ OCL W5L O3L 89.679 6.998 +GXZ OCL W5L OML 89.679 6.998 +GXZ OCL W5L O13 168.941 8.321 +GXZ OCL W5L O8L 89.679 6.998 +GXZ O7 W5L O3L 89.679 6.998 +GXZ O7 W5L OML 89.679 6.998 +GXZ O7 W5L O13 89.679 6.998 +GXZ O7 W5L O8L 168.941 8.321 +GXZ O3L W5L OML 168.317 7.426 +GXZ O3L W5L O13 89.679 6.998 +GXZ O3L W5L O8L 89.679 6.998 +GXZ OML W5L O13 89.679 6.998 +GXZ OML W5L O8L 89.679 6.998 +GXZ O13 W5L O8L 89.679 6.998 +GXZ O26 W6 O12 89.679 6.998 +GXZ O26 W6 O18 89.679 6.998 +GXZ O26 W6 O2 89.679 6.998 +GXZ O26 W6 O16 168.941 8.321 +GXZ O26 W6 OAL 89.679 6.998 +GXZ O12 W6 O18 89.679 6.998 +GXZ O12 W6 O2 168.941 8.321 +GXZ O12 W6 O16 89.679 6.998 +GXZ O12 W6 OAL 89.679 6.998 +GXZ O18 W6 O2 89.679 6.998 +GXZ O18 W6 O16 89.679 6.998 +GXZ O18 W6 OAL 168.317 7.426 +GXZ O2 W6 O16 89.679 6.998 +GXZ O2 W6 OAL 89.679 6.998 +GXZ O16 W6 OAL 89.679 6.998 +GXZ OFL W6L OGL 89.679 6.998 +GXZ OFL W6L OLL 168.941 8.321 +GXZ OFL W6L O10 89.679 6.998 +GXZ OFL W6L OBL 89.679 6.998 +GXZ OFL W6L O2L 89.679 6.998 +GXZ OGL W6L OLL 89.679 6.998 +GXZ OGL W6L O10 168.941 8.321 +GXZ OGL W6L OBL 89.679 6.998 +GXZ OGL W6L O2L 89.679 6.998 +GXZ OLL W6L O10 89.679 6.998 +GXZ OLL W6L OBL 89.679 6.998 +GXZ OLL W6L O2L 89.679 6.998 +GXZ O10 W6L OBL 89.679 6.998 +GXZ O10 W6L O2L 89.679 6.998 +GXZ OBL W6L O2L 168.317 7.426 +GXZ O9L W7 O27 89.679 6.998 +GXZ O9L W7 OIL 89.679 6.998 +GXZ O9L W7 O11 89.679 6.998 +GXZ O9L W7 O9 89.679 6.998 +GXZ O9L W7 O20 168.941 8.321 +GXZ O27 W7 OIL 89.679 6.998 +GXZ O27 W7 O11 168.941 8.321 +GXZ O27 W7 O9 89.679 6.998 +GXZ O27 W7 O20 89.679 6.998 +GXZ OIL W7 O11 89.679 6.998 +GXZ OIL W7 O9 168.317 7.426 +GXZ OIL W7 O20 89.679 6.998 +GXZ O11 W7 O9 89.679 6.998 +GXZ O11 W7 O20 89.679 6.998 +GXZ O9 W7 O20 89.679 6.998 +GXZ O9L W8 O26 89.679 6.998 +GXZ O9L W8 O35 89.679 6.998 +GXZ O9L W8 O11 89.679 6.998 +GXZ O9L W8 O25 89.679 6.998 +GXZ O9L W8 O15 168.941 8.321 +GXZ O26 W8 O35 89.679 6.998 +GXZ O26 W8 O11 89.679 6.998 +GXZ O26 W8 O25 168.941 8.321 +GXZ O26 W8 O15 89.679 6.998 +GXZ O35 W8 O11 168.317 7.426 +GXZ O35 W8 O25 89.679 6.998 +GXZ O35 W8 O15 89.679 6.998 +GXZ O11 W8 O25 89.679 6.998 +GXZ O11 W8 O15 89.679 6.998 +GXZ O25 W8 O15 89.679 6.998 +GXZ O11 W8L O25 89.679 6.998 +GXZ O11 W8L O9 89.679 6.998 +GXZ O11 W8L OEL 89.679 6.998 +GXZ O11 W8L OLL 89.679 6.998 +GXZ O11 W8L ORL 168.941 8.321 +GXZ O25 W8L O9 89.679 6.998 +GXZ O25 W8L OEL 89.679 6.998 +GXZ O25 W8L OLL 168.941 8.321 +GXZ O25 W8L ORL 89.679 6.998 +GXZ O9 W8L OEL 168.317 7.426 +GXZ O9 W8L OLL 89.679 6.998 +GXZ O9 W8L ORL 89.679 6.998 +GXZ OEL W8L OLL 89.679 6.998 +GXZ OEL W8L ORL 89.679 6.998 +GXZ OLL W8L ORL 89.679 6.998 +GXZ O17 W9 O29 89.679 6.998 +GXZ O17 W9 O4 89.679 6.998 +GXZ O17 W9 O22 89.679 6.998 +GXZ O17 W9 O30 168.941 8.321 +GXZ O17 W9 O36 89.679 6.998 +GXZ O29 W9 O4 89.679 6.998 +GXZ O29 W9 O22 168.941 8.321 +GXZ O29 W9 O30 89.679 6.998 +GXZ O29 W9 O36 89.679 6.998 +GXZ O4 W9 O22 89.679 6.998 +GXZ O4 W9 O30 89.679 6.998 +GXZ O4 W9 O36 168.317 7.426 +GXZ O22 W9 O30 89.679 6.998 +GXZ O22 W9 O36 89.679 6.998 +GXZ O30 W9 O36 89.679 6.998 +GXZ O4L W9L OJL 89.679 6.998 +GXZ O4L W9L ONL 89.679 6.998 +GXZ O4L W9L OSL 168.941 8.321 +GXZ O4L W9L O17 89.679 6.998 +GXZ O4L W9L O29 89.679 6.998 +GXZ OJL W9L ONL 89.679 6.998 +GXZ OJL W9L OSL 89.679 6.998 +GXZ OJL W9L O17 89.679 6.998 +GXZ OJL W9L O29 168.941 8.321 +GXZ ONL W9L OSL 89.679 6.998 +GXZ ONL W9L O17 168.317 7.426 +GXZ ONL W9L O29 89.679 6.998 +GXZ OSL W9L O17 89.679 6.998 +GXZ OSL W9L O29 89.679 6.998 +GXZ O17 W9L O29 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GXZ chir_1 P1 O10 O11 OAL both +GXZ chir_2 P2 O29 O31 OML both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GXZ acedrg 290 "dictionary generator" +GXZ acedrg_database 12 "data source" +GXZ rdkit 2019.09.1 "Chemoinformatics tool" +GXZ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +GXZ servalcat 0.4.62 'optimization tool' diff --git a/h/H1Q.cif b/h/H1Q.cif new file mode 100644 index 0000000000..0f659fabd1 --- /dev/null +++ b/h/H1Q.cif @@ -0,0 +1,362 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H1Q H1Q "adenosine divanadate" NON-POLYMER 39 26 . + +data_comp_H1Q + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H1Q V1 V1 V V 9.00 -61.961 4.940 25.131 +H1Q V V V V 7.00 -58.750 3.850 24.007 +H1Q "C1'" C1' C CH1 0 -53.053 4.031 25.147 +H1Q "C2'" C2' C CH1 0 -53.436 2.548 25.133 +H1Q "C3'" C3' C CH1 0 -54.973 2.597 25.061 +H1Q "C4'" C4' C CH1 0 -55.295 4.042 24.603 +H1Q "C5'" C5' C CH2 0 -56.237 4.344 23.474 +H1Q O2 O2 O O -2 -61.780 6.485 24.612 +H1Q "O2'" O2' O OH1 0 -52.993 1.888 26.302 +H1Q O3 O3 O O -2 -63.923 5.290 25.304 +H1Q "O3'" O3' O OH1 0 -55.450 1.571 24.193 +H1Q O4 O4 O O -1 -61.772 4.584 26.721 +H1Q "O4'" O4' O O2 0 -54.003 4.633 24.276 +H1Q O5 O5 O O -2 -62.348 3.743 24.078 +H1Q "O5'" O5' O OC -1 -57.469 4.877 23.993 +H1Q O6 O6 O O -2 -58.407 2.537 24.911 +H1Q O7 O7 O O -2 -59.100 3.385 22.483 +H1Q O9 O9 O O -2 -60.045 4.613 24.647 +H1Q N9 N9 N NR5 0 -51.702 4.394 24.700 +H1Q C8 C8 C CR15 0 -50.933 5.290 25.399 +H1Q N7 N7 N NRD5 0 -49.753 5.507 24.873 +H1Q C5 C5 C CR56 0 -49.739 4.700 23.745 +H1Q C4 C4 C CR56 0 -50.931 4.009 23.622 +H1Q N3 N3 N NRD6 0 -51.241 3.144 22.640 +H1Q C2 C2 C CR16 0 -50.242 3.018 21.772 +H1Q N1 N1 N NRD6 0 -49.047 3.618 21.765 +H1Q C6 C6 C CR6 0 -48.754 4.488 22.762 +H1Q N6 N6 N NH2 0 -47.564 5.090 22.764 +H1Q "H1'" H1' H H 0 -53.187 4.392 26.095 +H1Q "H2'" H2' H H 0 -53.070 2.108 24.327 +H1Q "H3'" H3' H H 0 -55.355 2.466 25.966 +H1Q "H4'" H4' H H 0 -55.671 4.517 25.386 +H1Q "H5'2" H5'2 H H 0 -55.832 5.019 22.872 +H1Q "H5'1" H5'1 H H 0 -56.430 3.529 22.948 +H1Q H9 H9 H H 0 -52.166 1.738 26.262 +H1Q "HO3'" HO3' H H 0 -55.399 0.816 24.562 +H1Q HO4 HO4 H H 0 -62.505 4.242 27.030 +H1Q H8 H8 H H 0 -51.228 5.710 26.189 +H1Q H2 H2 H H 0 -50.400 2.421 21.055 +H1Q HN61 HN61 H H 0 -46.980 4.923 22.126 +H1Q HN62 HN62 H H 0 -47.361 5.658 23.406 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H1Q "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +H1Q "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +H1Q "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +H1Q "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +H1Q "C5'" C(C[5]C[5]O[5]H)(H)2(O) +H1Q O2 O +H1Q "O2'" O(C[5]C[5]2H)(H) +H1Q O3 O +H1Q "O3'" O(C[5]C[5]2H)(H) +H1Q O4 O(H) +H1Q "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +H1Q O5 O +H1Q "O5'" O(CC[5]HH) +H1Q O6 O +H1Q O7 O +H1Q O9 O +H1Q N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +H1Q C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +H1Q N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +H1Q C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +H1Q C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +H1Q N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +H1Q C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +H1Q N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +H1Q C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +H1Q N6 N(C[6a]C[5a,6a]N[6a])(H)2 +H1Q "H1'" H(C[5]N[5a]C[5]O[5]) +H1Q "H2'" H(C[5]C[5]2O) +H1Q "H3'" H(C[5]C[5]2O) +H1Q "H4'" H(C[5]C[5]O[5]C) +H1Q "H5'2" H(CC[5]HO) +H1Q "H5'1" H(CC[5]HO) +H1Q H9 H(OC[5]) +H1Q "HO3'" H(OC[5]) +H1Q HO4 H(O) +H1Q H8 H(C[5a]N[5a]2) +H1Q H2 H(C[6a]N[6a]2) +H1Q HN61 H(NC[6a]H) +H1Q HN62 H(NC[6a]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H1Q O3 V1 SING n 2.0 0.04 2.0 0.04 +H1Q O2 V1 SING n 1.64 0.03 1.64 0.03 +H1Q O5 V1 SING n 1.64 0.03 1.64 0.03 +H1Q V1 O4 SING n 1.64 0.03 1.64 0.03 +H1Q V1 O9 SING n 2.0 0.04 2.0 0.04 +H1Q O9 V SING n 1.63 0.04 1.63 0.04 +H1Q O6 V SING n 1.63 0.04 1.63 0.04 +H1Q V O7 SING n 1.63 0.04 1.63 0.04 +H1Q V "O5'" SING n 1.63 0.04 1.63 0.04 +H1Q "C5'" "O5'" SINGLE n 1.432 0.0200 1.432 0.0200 +H1Q "C4'" "C5'" SINGLE n 1.469 0.0200 1.469 0.0200 +H1Q "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 +H1Q "C3'" "C4'" SINGLE n 1.527 0.0143 1.527 0.0143 +H1Q "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +H1Q "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +H1Q "C2'" "C3'" SINGLE n 1.532 0.0103 1.532 0.0103 +H1Q "C1'" "C2'" SINGLE n 1.528 0.0100 1.528 0.0100 +H1Q "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +H1Q "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +H1Q N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +H1Q C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +H1Q N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +H1Q C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +H1Q N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +H1Q C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +H1Q N3 C2 DOUBLE y 1.329 0.0100 1.329 0.0100 +H1Q C2 N1 SINGLE y 1.338 0.0100 1.338 0.0100 +H1Q C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +H1Q N1 C6 DOUBLE y 1.355 0.0106 1.355 0.0106 +H1Q C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +H1Q "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +H1Q "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +H1Q "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +H1Q "C4'" "H4'" SINGLE n 1.092 0.0100 0.987 0.0149 +H1Q "C5'" "H5'2" SINGLE n 1.092 0.0100 0.990 0.0173 +H1Q "C5'" "H5'1" SINGLE n 1.092 0.0100 0.990 0.0173 +H1Q "O2'" H9 SINGLE n 0.972 0.0180 0.839 0.0200 +H1Q "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +H1Q O4 HO4 SINGLE n 0.972 0.0180 0.866 0.0200 +H1Q C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +H1Q C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +H1Q N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +H1Q N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H1Q V1 O4 HO4 109.47 5.0 +H1Q V "O5'" "C5'" 109.47 5.0 +H1Q "O4'" "C1'" "C2'" 106.114 1.65 +H1Q "O4'" "C1'" N9 108.577 1.50 +H1Q "O4'" "C1'" "H1'" 109.833 2.53 +H1Q "C2'" "C1'" N9 113.380 2.77 +H1Q "C2'" "C1'" "H1'" 109.222 1.50 +H1Q N9 "C1'" "H1'" 109.411 1.50 +H1Q "C3'" "C2'" "C1'" 101.406 1.50 +H1Q "C3'" "C2'" "O2'" 112.677 3.00 +H1Q "C3'" "C2'" "H2'" 110.788 1.91 +H1Q "C1'" "C2'" "O2'" 110.814 3.00 +H1Q "C1'" "C2'" "H2'" 110.342 1.91 +H1Q "O2'" "C2'" "H2'" 110.904 1.50 +H1Q "C4'" "C3'" "O3'" 110.713 3.00 +H1Q "C4'" "C3'" "C2'" 102.593 1.50 +H1Q "C4'" "C3'" "H3'" 110.577 3.00 +H1Q "O3'" "C3'" "C2'" 111.671 3.00 +H1Q "O3'" "C3'" "H3'" 110.541 2.08 +H1Q "C2'" "C3'" "H3'" 110.454 1.85 +H1Q "C5'" "C4'" "O4'" 108.082 2.25 +H1Q "C5'" "C4'" "C3'" 115.656 3.00 +H1Q "C5'" "C4'" "H4'" 107.403 3.00 +H1Q "O4'" "C4'" "C3'" 105.318 1.50 +H1Q "O4'" "C4'" "H4'" 109.120 1.50 +H1Q "C3'" "C4'" "H4'" 109.322 2.54 +H1Q "O5'" "C5'" "C4'" 108.867 3.00 +H1Q "O5'" "C5'" "H5'2" 109.869 2.54 +H1Q "O5'" "C5'" "H5'1" 109.869 2.54 +H1Q "C4'" "C5'" "H5'2" 109.558 1.87 +H1Q "C4'" "C5'" "H5'1" 109.558 1.87 +H1Q "H5'2" "C5'" "H5'1" 108.900 1.50 +H1Q "C2'" "O2'" H9 109.217 3.00 +H1Q "C3'" "O3'" "HO3'" 109.389 3.00 +H1Q "C4'" "O4'" "C1'" 109.502 2.85 +H1Q "C1'" N9 C8 127.072 3.00 +H1Q "C1'" N9 C4 126.969 2.94 +H1Q C8 N9 C4 105.958 1.50 +H1Q N9 C8 N7 113.692 1.50 +H1Q N9 C8 H8 122.949 1.50 +H1Q N7 C8 H8 123.359 1.50 +H1Q C8 N7 C5 103.906 1.50 +H1Q N7 C5 C4 110.646 1.50 +H1Q N7 C5 C6 131.998 1.50 +H1Q C4 C5 C6 117.356 1.50 +H1Q C5 C4 N9 105.797 1.50 +H1Q C5 C4 N3 126.355 1.50 +H1Q N9 C4 N3 127.848 1.50 +H1Q C4 N3 C2 111.101 1.50 +H1Q N3 C2 N1 129.210 1.50 +H1Q N3 C2 H2 115.427 1.50 +H1Q N1 C2 H2 115.363 1.50 +H1Q C2 N1 C6 118.603 1.50 +H1Q C5 C6 N1 117.375 1.50 +H1Q C5 C6 N6 123.773 1.50 +H1Q N1 C6 N6 118.852 1.50 +H1Q C6 N6 HN61 119.818 3.00 +H1Q C6 N6 HN62 119.818 3.00 +H1Q HN61 N6 HN62 120.363 3.00 +H1Q O6 V O7 109.435 2.647 +H1Q O6 V "O5'" 109.435 2.647 +H1Q O6 V O9 109.435 2.647 +H1Q O7 V "O5'" 109.435 2.647 +H1Q O7 V O9 109.435 2.647 +H1Q "O5'" V O9 109.435 2.647 +H1Q O2 V1 O3 90.478 6.018 +H1Q O2 V1 O5 119.941 9.227 +H1Q O2 V1 O9 90.478 6.018 +H1Q O2 V1 O4 119.941 9.227 +H1Q O3 V1 O5 90.478 6.018 +H1Q O3 V1 O9 165.064 6.072 +H1Q O3 V1 O4 90.478 6.018 +H1Q O5 V1 O9 90.478 6.018 +H1Q O5 V1 O4 119.941 9.227 +H1Q O9 V1 O4 90.478 6.018 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H1Q sp3_sp3_38 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 +H1Q sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +H1Q sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +H1Q const_13 N7 C8 N9 C4 0.000 0.0 1 +H1Q const_16 H8 C8 N9 "C1'" 0.000 0.0 1 +H1Q const_21 C5 C4 N9 C8 0.000 0.0 1 +H1Q const_24 N3 C4 N9 "C1'" 0.000 0.0 1 +H1Q const_17 N9 C8 N7 C5 0.000 0.0 1 +H1Q const_19 C4 C5 N7 C8 0.000 0.0 1 +H1Q const_sp2_sp2_1 N9 C4 C5 N7 0.000 0.0 1 +H1Q const_sp2_sp2_4 N3 C4 C5 C6 0.000 0.0 1 +H1Q const_25 C4 C5 C6 N1 0.000 0.0 1 +H1Q const_28 N7 C5 C6 N6 0.000 0.0 1 +H1Q sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +H1Q sp3_sp3_46 "C3'" "C2'" "O2'" H9 180.000 10.0 3 +H1Q const_sp2_sp2_5 C5 C4 N3 C2 0.000 0.0 1 +H1Q const_sp2_sp2_7 N1 C2 N3 C4 0.000 0.0 1 +H1Q const_sp2_sp2_9 N3 C2 N1 C6 0.000 0.0 1 +H1Q const_11 C5 C6 N1 C2 0.000 0.0 1 +H1Q sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 +H1Q sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 +H1Q sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +H1Q sp3_sp3_34 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +H1Q sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +H1Q sp3_sp3_25 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +H1Q chir_1 "C1'" "O4'" N9 "C2'" positive +H1Q chir_2 "C2'" "O2'" "C1'" "C3'" positive +H1Q chir_3 "C3'" "O3'" "C4'" "C2'" positive +H1Q chir_4 "C4'" "O4'" "C3'" "C5'" positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H1Q plan-1 "C1'" 0.020 +H1Q plan-1 C4 0.020 +H1Q plan-1 C5 0.020 +H1Q plan-1 C6 0.020 +H1Q plan-1 C8 0.020 +H1Q plan-1 H8 0.020 +H1Q plan-1 N3 0.020 +H1Q plan-1 N7 0.020 +H1Q plan-1 N9 0.020 +H1Q plan-2 C2 0.020 +H1Q plan-2 C4 0.020 +H1Q plan-2 C5 0.020 +H1Q plan-2 C6 0.020 +H1Q plan-2 H2 0.020 +H1Q plan-2 N1 0.020 +H1Q plan-2 N3 0.020 +H1Q plan-2 N6 0.020 +H1Q plan-2 N7 0.020 +H1Q plan-2 N9 0.020 +H1Q plan-3 C6 0.020 +H1Q plan-3 HN61 0.020 +H1Q plan-3 HN62 0.020 +H1Q plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H1Q ring-1 C1' NO +H1Q ring-1 C2' NO +H1Q ring-1 C3' NO +H1Q ring-1 C4' NO +H1Q ring-1 O4' NO +H1Q ring-2 N9 YES +H1Q ring-2 C8 YES +H1Q ring-2 N7 YES +H1Q ring-2 C5 YES +H1Q ring-2 C4 YES +H1Q ring-3 C5 YES +H1Q ring-3 C4 YES +H1Q ring-3 N3 YES +H1Q ring-3 C2 YES +H1Q ring-3 N1 YES +H1Q ring-3 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H1Q acedrg 290 "dictionary generator" +H1Q acedrg_database 12 "data source" +H1Q rdkit 2019.09.1 "Chemoinformatics tool" +H1Q servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +H1Q servalcat 0.4.62 'optimization tool' diff --git a/h/H1T.cif b/h/H1T.cif new file mode 100644 index 0000000000..97a80ee311 --- /dev/null +++ b/h/H1T.cif @@ -0,0 +1,366 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H1T H1T h1t NON-POLYMER 1 1 '.' + +data_comp_H1T +_chem_comp.id H1T +_chem_comp.name +"[[[[bis($l^{1}-oxidanyl)-[$l^{1}-oxidanyl-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-vanadio]oxy-bis($l^{1}-oxidanyl)vanadio]oxy-oxidanylidene-vanadio]-[bis($l^{1}-oxidanyl)vanadio]-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)vanadium" +_chem_comp.type NON-POLYMER +_chem_comp.formula "O20 V7" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2018-11-05 +_chem_comp.pdbx_modified_date 2019-03-29 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 676.579 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code H1T +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 6HWR +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +H1T O10 O1 O O 0 1 N N N N N N -62.031 -42.753 3.043 O10 H1T 1 +H1T O11 O2 O O 0 1 N N N N N N -65.382 -45.212 4.196 O11 H1T 2 +H1T O12 O3 O O 0 1 N N N N N N -60.959 -47.031 -0.172 O12 H1T 3 +H1T O13 O4 O O 0 1 N N N N N N -63.962 -41.003 3.531 O13 H1T 4 +H1T O15 O5 O O 0 1 N N N N N N -63.358 -47.749 0.128 O15 H1T 5 +H1T O14 O6 O O 0 1 N N N N N N -66.246 -44.874 1.553 O14 H1T 6 +H1T O01 O7 O O 0 1 N N N N N N -61.806 -42.998 8.963 O01 H1T 7 +H1T O02 O8 O O 0 1 N N N N N N -61.085 -45.157 10.247 O02 H1T 8 +H1T O03 O9 O O 0 1 N N N N N N -63.704 -44.656 10.870 O03 H1T 9 +H1T O04 O10 O O 0 1 N N N N N N -62.600 -45.928 8.207 O04 H1T 10 +H1T O05 O11 O O 0 1 N N N N N N -65.514 -46.214 9.138 O05 H1T 11 +H1T O06 O12 O O 0 1 N N N N N N -64.634 -45.488 6.571 O06 H1T 12 +H1T O07 O13 O O 0 1 N N N N N N -64.231 -43.967 8.592 O07 H1T 13 +H1T O08 O14 O O 0 1 N N N N N N -61.584 -49.683 0.349 O08 H1T 14 +H1T O09 O15 O O 0 1 N N N N N N -65.680 -47.622 1.252 O09 H1T 15 +H1T O16 O16 O O 0 1 N N N N N N -63.896 -45.869 2.057 O16 H1T 16 +H1T O17 O17 O O 0 1 N N N N N N -63.717 -43.072 5.244 O17 H1T 17 +H1T O18 O18 O O 0 1 N N N N N N -64.572 -43.381 2.658 O18 H1T 18 +H1T O19 O19 O O 0 1 N N N N N N -61.764 -47.992 2.188 O19 H1T 19 +H1T O20 O20 O O 0 1 N N N N N N -65.291 -41.273 6.777 O20 H1T 20 +H1T V07 V1 V V 0 1 N N N N N N -65.544 -45.030 8.113 P01 H1T 21 +H1T V02 V2 V V 0 1 N N N N N N -61.852 -48.126 0.653 P02 H1T 22 +H1T V03 V3 V V 0 1 N N N N N N -64.436 -46.743 0.787 P03 H1T 23 +H1T V04 V4 V V 0 1 N N N N N N -63.549 -42.571 3.623 P04 H1T 24 +H1T V05 V5 V V 0 1 N N N N N N -65.091 -44.921 2.670 P05 H1T 25 +H1T V06 V6 V V 0 1 N N N N N N -64.453 -42.660 6.685 P06 H1T 26 +H1T V01 V7 V V 0 1 N N N N N N -62.578 -44.611 9.394 V01 H1T 27 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +H1T O10 V04 SING N N 1 1.63 0.04 1.63 0.04 +H1T O11 V05 SING N N 2 1.63 0.04 1.63 0.04 +H1T O12 V02 SING N N 3 1.63 0.04 1.63 0.04 +H1T O13 V04 SING N N 4 1.63 0.04 1.63 0.04 +H1T O15 V02 SING N N 5 1.63 0.04 1.63 0.04 +H1T O15 V03 SING N N 6 1.86 0.19 1.86 0.19 +H1T O14 V05 SING N N 7 1.63 0.04 1.63 0.04 +H1T O01 V01 SING N N 8 1.64 0.03 1.64 0.03 +H1T O02 V01 SING N N 9 2.0 0.04 2.0 0.04 +H1T O03 V01 SING N N 10 1.64 0.03 1.64 0.03 +H1T O04 V01 SING N N 11 1.64 0.03 1.64 0.03 +H1T O05 V07 SING N N 12 1.86 0.19 1.86 0.19 +H1T O06 V07 SING N N 13 1.86 0.19 1.86 0.19 +H1T O07 V07 SING N N 14 1.86 0.19 1.86 0.19 +H1T O07 V06 SING N N 15 1.86 0.19 1.86 0.19 +H1T O07 V01 SING N N 16 2.0 0.04 2.0 0.04 +H1T O08 V02 SING N N 17 1.63 0.04 1.63 0.04 +H1T O09 V03 SING N N 18 1.86 0.19 1.86 0.19 +H1T O16 V03 SING N N 19 1.86 0.19 1.86 0.19 +H1T O16 V05 SING N N 20 1.63 0.04 1.63 0.04 +H1T O17 V04 SING N N 21 1.63 0.04 1.63 0.04 +H1T O17 V06 SING N N 22 1.86 0.19 1.86 0.19 +H1T O18 V04 SING N N 23 1.63 0.04 1.63 0.04 +H1T O18 V05 SING N N 24 1.63 0.04 1.63 0.04 +H1T O19 V02 SING N N 25 1.63 0.04 1.63 0.04 +H1T O20 V06 DOUB N N 26 1.86 0.19 1.86 0.19 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +H1T InChI InChI 1.03 InChI=1S/14H2O.6O.7V/h14*1H2;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;+1;3*+2;+3;+4/p-14 +H1T InChIKey InChI 1.03 MFPKOXVPJRIEPC-UHFFFAOYSA-A +H1T SMILES_CANONICAL CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V].[V]O[V]O[V]O[V]O[V]=O +H1T SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V].[V]O[V]O[V]O[V]O[V]=O +H1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O=[V](O[V]([O])([O])O[V]([O])([O])O[V]([O])O[V]([O])([O])[O])O([V]([O])[O])[V]([O])([O])([O])[O] +H1T SMILES "OpenEye OEToolkits" 2.0.6 O=[V](O[V]([O])([O])O[V]([O])([O])O[V]([O])O[V]([O])([O])[O])O([V]([O])[O])[V]([O])([O])([O])[O] + +_pdbx_chem_comp_identifier.comp_id H1T +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 2.0.6 +_pdbx_chem_comp_identifier.identifier +"[[[[bis($l^{1}-oxidanyl)-[$l^{1}-oxidanyl-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-vanadio]oxy-bis($l^{1}-oxidanyl)vanadio]oxy-oxidanylidene-vanadio]-[bis($l^{1}-oxidanyl)vanadio]-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)vanadium" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +H1T 'Create component' 2018-11-05 EBI +H1T 'Other modification' 2018-11-05 EBI +H1T 'Initial release' 2019-04-03 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +H1T O10 O 0.866 -3.715 1 +H1T O11 O 4.413 -0.163 2 +H1T O12 O 1.811 4.335 3 +H1T O13 O 2.366 -3.714 4 +H1T O15 O 0.312 2.834 5 +H1T O14 O 3.662 1.135 6 +H1T O01 O -3.710 -0.633 7 +H1T O02 O -3.166 1.044 8 +H1T O03 O -1.403 1.046 9 +H1T O04 O -0.857 -0.631 10 +H1T O05 O -4.880 -1.671 11 +H1T O06 O -3.579 -3.919 12 +H1T O07 O -2.282 -1.669 13 +H1T O08 O 1.060 5.633 14 +H1T O09 O 2.910 2.836 15 +H1T O16 O 1.613 0.585 16 +H1T O17 O 0.316 -1.666 17 +H1T O18 O 2.914 -1.664 18 +H1T O19 O -0.989 5.083 19 +H1T O20 O -0.981 -3.917 20 +H1T V07 V -3.581 -2.419 21 +H1T V02 V 0.311 4.334 22 +H1T V03 V 1.612 2.085 23 +H1T V04 V 1.615 -2.415 24 +H1T V05 V 2.913 -0.164 25 +H1T V06 V -0.983 -2.417 26 +H1T V01 V -2.283 -0.169 27 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +H1T O10 V04 SINGLE NONE 1 +H1T O11 V05 SINGLE NONE 2 +H1T O12 V02 SINGLE NONE 3 +H1T O13 V04 SINGLE NONE 4 +H1T O15 V02 SINGLE NONE 5 +H1T O15 V03 SINGLE NONE 6 +H1T O14 V05 SINGLE NONE 7 +H1T O01 V01 SINGLE NONE 8 +H1T O02 V01 SINGLE NONE 9 +H1T O03 V01 SINGLE NONE 10 +H1T O04 V01 SINGLE NONE 11 +H1T O05 V07 SINGLE NONE 12 +H1T O06 V07 SINGLE NONE 13 +H1T O07 V07 SINGLE NONE 14 +H1T O07 V06 SINGLE NONE 15 +H1T O07 V01 SINGLE NONE 16 +H1T O08 V02 SINGLE NONE 17 +H1T O09 V03 SINGLE NONE 18 +H1T O16 V03 SINGLE NONE 19 +H1T O16 V05 SINGLE NONE 20 +H1T O17 V04 SINGLE NONE 21 +H1T O17 V06 SINGLE NONE 22 +H1T O18 V04 SINGLE NONE 23 +H1T O18 V05 SINGLE NONE 24 +H1T O19 V02 SINGLE NONE 25 +H1T O20 V06 SINGLE NONE 26 + +_pdbe_chem_comp_rdkit_properties.comp_id H1T +_pdbe_chem_comp_rdkit_properties.exactmw 669.528 +_pdbe_chem_comp_rdkit_properties.amw 676.574 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 20 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 11 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 27 +_pdbe_chem_comp_rdkit_properties.NumAtoms 27 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 27 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 179.163 +_pdbe_chem_comp_rdkit_properties.tpsa 338.120 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.141 +_pdbe_chem_comp_rdkit_properties.CrippenMR 15.723 +_pdbe_chem_comp_rdkit_properties.chi0v 21.072 +_pdbe_chem_comp_rdkit_properties.chi1v 19.572 +_pdbe_chem_comp_rdkit_properties.chi2v 20.967 +_pdbe_chem_comp_rdkit_properties.chi3v 20.967 +_pdbe_chem_comp_rdkit_properties.chi4v 16.097 +_pdbe_chem_comp_rdkit_properties.chi0n 11.295 +_pdbe_chem_comp_rdkit_properties.chi1n 4.747 +_pdbe_chem_comp_rdkit_properties.chi2n 1.233 +_pdbe_chem_comp_rdkit_properties.chi3n 1.233 +_pdbe_chem_comp_rdkit_properties.chi4n 0.714 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.131 +_pdbe_chem_comp_rdkit_properties.kappa1 30.131 +_pdbe_chem_comp_rdkit_properties.kappa2 10.378 +_pdbe_chem_comp_rdkit_properties.kappa3 13.314 +_pdbe_chem_comp_rdkit_properties.Phi 11.581 + +_pdbe_chem_comp_external_mappings.comp_id H1T +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id H1T + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +H1T O10 -0.248 -2.000 -0.793 ETKDGv3 1 +H1T O11 -2.154 2.630 1.488 ETKDGv3 2 +H1T O12 -6.020 -1.294 2.215 ETKDGv3 3 +H1T O13 -0.170 -0.022 1.762 ETKDGv3 4 +H1T O15 -5.558 -0.891 -0.912 ETKDGv3 5 +H1T O14 -3.166 -0.379 0.822 ETKDGv3 6 +H1T O01 4.741 0.652 -1.783 ETKDGv3 7 +H1T O02 5.925 2.627 -0.765 ETKDGv3 8 +H1T O03 4.591 1.711 1.160 ETKDGv3 9 +H1T O04 7.218 0.553 0.057 ETKDGv3 10 +H1T O05 5.156 -3.649 -0.749 ETKDGv3 11 +H1T O06 7.394 -2.474 1.294 ETKDGv3 12 +H1T O07 4.947 -0.652 0.361 ETKDGv3 13 +H1T O08 -8.490 -1.554 0.238 ETKDGv3 14 +H1T O09 -6.579 1.388 -2.993 ETKDGv3 15 +H1T O16 -4.208 2.069 -0.905 ETKDGv3 16 +H1T O17 1.983 0.264 -0.553 ETKDGv3 17 +H1T O18 -1.104 1.118 -1.102 ETKDGv3 18 +H1T O19 -7.153 1.344 0.831 ETKDGv3 19 +H1T O20 2.514 -0.779 2.474 ETKDGv3 20 +H1T V07 6.143 -2.080 -0.153 ETKDGv3 21 +H1T V02 -6.802 -0.554 0.545 ETKDGv3 22 +H1T V03 -5.103 0.690 -1.935 ETKDGv3 23 +H1T V04 0.085 -0.171 -0.202 ETKDGv3 24 +H1T V05 -2.681 1.356 0.058 ETKDGv3 25 +H1T V06 3.067 -0.913 0.597 ETKDGv3 26 +H1T V01 5.670 1.011 0.639 ETKDGv3 27 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H1T O01 V01 O04 119.941 9.227 +H1T O01 V01 O07 90.478 6.018 +H1T O01 V01 O02 90.478 6.018 +H1T O01 V01 O03 119.941 9.227 +H1T O04 V01 O07 90.478 6.018 +H1T O04 V01 O02 90.478 6.018 +H1T O04 V01 O03 119.941 9.227 +H1T O07 V01 O02 165.064 6.072 +H1T O07 V01 O03 90.478 6.018 +H1T O02 V01 O03 90.478 6.018 +H1T O12 V02 O15 109.435 2.647 +H1T O12 V02 O08 109.435 2.647 +H1T O12 V02 O19 109.435 2.647 +H1T O15 V02 O08 109.435 2.647 +H1T O15 V02 O19 109.435 2.647 +H1T O08 V02 O19 109.435 2.647 +H1T O15 V03 O09 101.535 5.0 +H1T O15 V03 O16 101.532 5.0 +H1T O09 V03 O16 101.535 5.0 +H1T O10 V04 O18 109.435 2.647 +H1T O10 V04 O13 109.435 2.647 +H1T O10 V04 O17 109.435 2.647 +H1T O18 V04 O13 109.435 2.647 +H1T O18 V04 O17 109.435 2.647 +H1T O13 V04 O17 109.435 2.647 +H1T O11 V05 O14 109.435 2.647 +H1T O11 V05 O16 109.435 2.647 +H1T O11 V05 O18 109.435 2.647 +H1T O14 V05 O16 109.435 2.647 +H1T O14 V05 O18 109.435 2.647 +H1T O16 V05 O18 109.435 2.647 +H1T O07 V06 O17 120.001 5.0 +H1T O07 V06 O20 119.999 5.0 +H1T O17 V06 O20 120.001 5.0 +H1T O05 V07 O06 101.535 5.0 +H1T O05 V07 O07 101.535 5.0 +H1T O06 V07 O07 101.532 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +H1T servalcat 0.4.62 'optimization tool' diff --git a/h/H1W.cif b/h/H1W.cif new file mode 100644 index 0000000000..9c27508dbd --- /dev/null +++ b/h/H1W.cif @@ -0,0 +1,110 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H1W H1W pentakis(oxidanyl)vanadium NON-POLYMER 10 5 . + +data_comp_H1W + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H1W V01 V01 V V 5.00 -35.240 -26.561 -6.724 +H1W O09 O09 O O -1 -36.334 -27.088 -8.336 +H1W O10 O10 O O -1 -34.021 -25.596 -7.878 +H1W O11 O11 O O -1 -36.141 -27.390 -5.659 +H1W O12 O12 O O -1 -35.977 -25.155 -6.390 +H1W O15 O15 O O -1 -33.948 -26.281 -5.301 +H1W H1 H1 H H 0 -37.157 -26.831 -8.250 +H1W H2 H2 H H 0 -34.472 -25.061 -8.389 +H1W H3 H3 H H 0 -36.933 -27.528 -5.981 +H1W H4 H4 H H 0 -36.825 -25.205 -6.555 +H1W H5 H5 H H 0 -34.363 -26.061 -4.573 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H1W O09 O(H) +H1W O10 O(H) +H1W O11 O(H) +H1W O12 O(H) +H1W O15 O(H) +H1W H1 H(O) +H1W H2 H(O) +H1W H3 H(O) +H1W H4 H(O) +H1W H5 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H1W O10 V01 SING n 1.94 0.15 1.94 0.15 +H1W O09 V01 SING n 1.94 0.15 1.94 0.15 +H1W O12 V01 SING n 1.62 0.03 1.62 0.03 +H1W V01 O11 SING n 1.62 0.03 1.62 0.03 +H1W V01 O15 SING n 1.94 0.15 1.94 0.15 +H1W O09 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +H1W O10 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +H1W O11 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +H1W O12 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +H1W O15 H5 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H1W V01 O10 H2 109.47 5.0 +H1W V01 O09 H1 109.47 5.0 +H1W V01 O12 H4 109.47 5.0 +H1W V01 O11 H3 109.47 5.0 +H1W V01 O15 H5 109.47 5.0 +H1W O09 V01 O10 89.646 7.986 +H1W O09 V01 O11 89.646 7.986 +H1W O09 V01 O15 167.611 8.927 +H1W O09 V01 O12 89.646 7.986 +H1W O10 V01 O11 168.529 10.065 +H1W O10 V01 O15 89.646 7.986 +H1W O10 V01 O12 89.646 7.986 +H1W O11 V01 O15 89.646 7.986 +H1W O11 V01 O12 89.646 7.986 +H1W O15 V01 O12 89.646 7.986 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H1W acedrg 289 "dictionary generator" +H1W acedrg_database 12 "data source" +H1W rdkit 2019.09.1 "Chemoinformatics tool" +H1W servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +H1W servalcat 0.4.62 'optimization tool' diff --git a/h/H57.cif b/h/H57.cif new file mode 100644 index 0000000000..0da0744db3 --- /dev/null +++ b/h/H57.cif @@ -0,0 +1,449 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H57 H57 (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene NON-POLYMER 48 22 . + +data_comp_H57 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H57 FE FE FE FE 4.00 35.137 10.227 60.627 +H57 OAP OAP O OH1 0 28.983 3.808 53.904 +H57 CAC CAC C CH1 0 28.882 3.768 55.325 +H57 CAB CAB C CH1 0 28.009 4.869 55.956 +H57 CAO CAO C CH3 0 26.669 5.188 55.310 +H57 NAA NAA N N31 0 28.899 6.050 55.922 +H57 CAE CAE C CH1 0 30.298 5.585 56.090 +H57 CAD CAD C CH1 0 30.238 4.046 55.987 +H57 OAQ OAQ O OH1 0 31.321 3.520 55.227 +H57 CAF CAF C CH2 0 30.947 6.126 57.369 +H57 CAG CAG C CH2 0 31.497 7.547 57.287 +H57 NAH NAH N N31 0 32.059 7.980 58.609 +H57 CAN CAN C CH2 0 33.077 9.043 58.558 +H57 CAJ CAJ C CR5 0 33.323 9.667 59.895 +H57 CAK CAK C CR15 0 33.593 8.987 61.088 +H57 CAL CAL C CR15 0 33.771 9.948 62.117 +H57 CAM CAM C CR15 -1 33.610 11.225 61.540 +H57 CAI CAI C CR15 0 33.334 11.041 60.161 +H57 CBJ CBJ C C1 0 36.528 9.747 59.207 +H57 CBI CBI C C1 0 36.872 9.089 60.399 +H57 CBM CBM C C1 -1 36.961 10.014 61.452 +H57 CBL CBL C CSP -2 36.794 11.373 60.794 +H57 CBK CBK C C1 0 36.588 11.121 59.482 +H57 H1 H1 H H 0 28.323 3.416 53.562 +H57 H2 H2 H H 0 28.557 2.876 55.606 +H57 H3 H3 H H 0 27.831 4.641 56.907 +H57 H4 H4 H H 0 26.224 5.890 55.815 +H57 H5 H5 H H 0 26.111 4.391 55.305 +H57 H6 H6 H H 0 26.812 5.488 54.395 +H57 H7 H7 H H 0 28.635 6.684 56.503 +H57 H9 H9 H H 0 30.799 5.929 55.306 +H57 H10 H10 H H 0 30.254 3.633 56.890 +H57 H11 H11 H H 0 32.030 3.558 55.679 +H57 H12 H12 H H 0 31.678 5.534 57.625 +H57 H251 H251 H H 0 30.283 6.093 58.081 +H57 H13 H13 H H 0 30.779 8.159 57.023 +H57 H26 H26 H H 0 32.196 7.580 56.598 +H57 H14 H14 H H 0 32.436 7.295 59.032 +H57 H15 H15 H H 0 32.795 9.733 57.933 +H57 H16 H16 H H 0 33.909 8.666 58.222 +H57 H17 H17 H H 0 33.645 8.050 61.183 +H57 H18 H18 H H 0 33.962 9.767 63.021 +H57 H19 H19 H H 0 33.673 12.050 61.989 +H57 H20 H20 H H 0 33.181 11.721 59.525 +H57 H21 H21 H H 0 36.344 9.346 58.373 +H57 H22 H22 H H 0 36.995 8.159 60.482 +H57 H23 H23 H H 0 37.501 9.751 62.194 +H57 H24 H24 H H 0 37.459 12.040 61.076 +H57 H25 H25 H H 0 36.475 11.804 58.839 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H57 OAP O(C[5]C[5]2H)(H) +H57 CAC C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H57 CAB C[5](C[5]C[5]HO)(N[5]C[5]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>} +H57 CAO C(C[5]C[5]N[5]H)(H)3 +H57 NAA N[5](C[5]C[5]CH)2(H){2|H<1>,2|O<2>} +H57 CAE C[5](C[5]C[5]HO)(N[5]C[5]H)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>} +H57 CAD C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H57 OAQ O(C[5]C[5]2H)(H) +H57 CAF C(C[5]C[5]N[5]H)(CHHN)(H)2 +H57 CAG C(CC[5]HH)(NCH)(H)2 +H57 NAH N(CC[5a]HH)(CCHH)(H) +H57 CAN C(C[5a]C[5a]2)(NCH)(H)2 +H57 CAJ C[5a](C[5a]C[5a]H)2(CHHN){2|H<1>} +H57 CAK C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H57 CAL C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +H57 CAM C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +H57 CAI C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H57 CBJ C(CCH)2(H) +H57 CBI C(CCH)(CH)(H) +H57 CBM C(CCH)(H) +H57 CBL C(CCH)(H) +H57 CBK C(CCH)(CH)(H) +H57 H1 H(OC[5]) +H57 H2 H(C[5]C[5]2O) +H57 H3 H(C[5]C[5]N[5]C) +H57 H4 H(CC[5]HH) +H57 H5 H(CC[5]HH) +H57 H6 H(CC[5]HH) +H57 H7 H(N[5]C[5]2) +H57 H9 H(C[5]C[5]N[5]C) +H57 H10 H(C[5]C[5]2O) +H57 H11 H(OC[5]) +H57 H12 H(CC[5]CH) +H57 H251 H(CC[5]CH) +H57 H13 H(CCHN) +H57 H26 H(CCHN) +H57 H14 H(NCC) +H57 H15 H(CC[5a]HN) +H57 H16 H(CC[5a]HN) +H57 H17 H(C[5a]C[5a]2) +H57 H18 H(C[5a]C[5a]2) +H57 H19 H(C[5a]C[5a]2) +H57 H20 H(C[5a]C[5a]2) +H57 H21 H(CCC) +H57 H22 H(CCC) +H57 H23 H(CC) +H57 H24 H(CC) +H57 H25 H(CCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H57 CBI FE SING n 2.04 0.02 2.04 0.02 +H57 CBJ FE SING n 2.04 0.02 2.04 0.02 +H57 CBK FE SING n 2.04 0.02 2.04 0.02 +H57 CBL FE SING n 2.04 0.02 2.04 0.02 +H57 CBM FE SING n 2.04 0.02 2.04 0.02 +H57 FE CAI SING n 2.04 0.02 2.04 0.02 +H57 FE CAJ SING n 2.04 0.02 2.04 0.02 +H57 FE CAK SING n 2.04 0.02 2.04 0.02 +H57 FE CAL SING n 2.04 0.02 2.04 0.02 +H57 FE CAM SING n 2.04 0.02 2.04 0.02 +H57 OAP CAC SINGLE n 1.422 0.0100 1.422 0.0100 +H57 CAC CAD SINGLE n 1.531 0.0122 1.531 0.0122 +H57 CAC CAB SINGLE n 1.533 0.0123 1.533 0.0123 +H57 CAB NAA SINGLE n 1.475 0.0100 1.475 0.0100 +H57 CAB CAO SINGLE n 1.515 0.0165 1.515 0.0165 +H57 NAA CAE SINGLE n 1.475 0.0100 1.475 0.0100 +H57 CAE CAF SINGLE n 1.523 0.0104 1.523 0.0104 +H57 CAE CAD SINGLE n 1.535 0.0117 1.535 0.0117 +H57 CAD OAQ SINGLE n 1.422 0.0100 1.422 0.0100 +H57 CAF CAG SINGLE n 1.510 0.0200 1.510 0.0200 +H57 CAG NAH SINGLE n 1.474 0.0200 1.474 0.0200 +H57 NAH CAN SINGLE n 1.466 0.0141 1.466 0.0141 +H57 CAN CAJ SINGLE n 1.495 0.0100 1.495 0.0100 +H57 CAJ CAK SINGLE y 1.383 0.0200 1.383 0.0200 +H57 CAK CAL DOUBLE y 1.423 0.0200 1.423 0.0200 +H57 CAL CAM SINGLE y 1.411 0.0182 1.411 0.0182 +H57 CAJ CAI DOUBLE y 1.383 0.0200 1.383 0.0200 +H57 CAM CAI SINGLE y 1.423 0.0200 1.423 0.0200 +H57 CBJ CBI SINGLE n 1.394 0.0200 1.394 0.0200 +H57 CBI CBM DOUBLE n 1.428 0.0200 1.428 0.0200 +H57 CBL CBK SINGLE n 1.339 0.0200 1.339 0.0200 +H57 CBJ CBK DOUBLE n 1.394 0.0200 1.394 0.0200 +H57 OAP H1 SINGLE n 0.972 0.0180 0.839 0.0200 +H57 CAC H2 SINGLE n 1.092 0.0100 0.990 0.0188 +H57 CAB H3 SINGLE n 1.092 0.0100 0.991 0.0163 +H57 CAO H4 SINGLE n 1.092 0.0100 0.973 0.0102 +H57 CAO H5 SINGLE n 1.092 0.0100 0.973 0.0102 +H57 CAO H6 SINGLE n 1.092 0.0100 0.973 0.0102 +H57 NAA H7 SINGLE n 1.018 0.0520 0.891 0.0200 +H57 CAE H9 SINGLE n 1.092 0.0100 0.991 0.0163 +H57 CAD H10 SINGLE n 1.092 0.0100 0.990 0.0188 +H57 OAQ H11 SINGLE n 0.972 0.0180 0.839 0.0200 +H57 CAF H12 SINGLE n 1.092 0.0100 0.974 0.0100 +H57 CAF H251 SINGLE n 1.092 0.0100 0.974 0.0100 +H57 CAG H13 SINGLE n 1.092 0.0100 0.979 0.0178 +H57 CAG H26 SINGLE n 1.092 0.0100 0.979 0.0178 +H57 NAH H14 SINGLE n 1.018 0.0520 0.885 0.0200 +H57 CAN H15 SINGLE n 1.092 0.0100 0.973 0.0100 +H57 CAN H16 SINGLE n 1.092 0.0100 0.973 0.0100 +H57 CAK H17 SINGLE n 1.085 0.0150 0.943 0.0157 +H57 CAL H18 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CAM H19 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CAI H20 SINGLE n 1.085 0.0150 0.943 0.0157 +H57 CBJ H21 SINGLE n 1.085 0.0150 0.944 0.0200 +H57 CBI H22 SINGLE n 1.085 0.0150 0.941 0.0200 +H57 CBM H23 SINGLE n 1.085 0.0150 0.943 0.0200 +H57 CBL H24 SINGLE n 1.044 0.0220 0.965 0.0200 +H57 CBK H25 SINGLE n 1.085 0.0150 0.945 0.0106 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H57 FE CBL H24 180.00 5.0 +H57 FE CBL CBK 180.00 5.0 +H57 FE CBM CBI 180.00 5.0 +H57 FE CBM H23 180.00 5.0 +H57 CAC OAP H1 108.554 2.58 +H57 OAP CAC CAD 111.626 3.00 +H57 OAP CAC CAB 111.517 3.00 +H57 OAP CAC H2 110.154 2.50 +H57 CAD CAC CAB 103.422 3.00 +H57 CAD CAC H2 109.597 1.50 +H57 CAB CAC H2 110.222 1.62 +H57 CAC CAB NAA 103.539 3.00 +H57 CAC CAB CAO 116.198 3.00 +H57 CAC CAB H3 109.475 1.67 +H57 NAA CAB CAO 110.874 1.50 +H57 NAA CAB H3 109.010 2.86 +H57 CAO CAB H3 109.027 1.85 +H57 CAB CAO H4 109.563 1.50 +H57 CAB CAO H5 109.563 1.50 +H57 CAB CAO H6 109.563 1.50 +H57 H4 CAO H5 109.384 1.50 +H57 H4 CAO H6 109.384 1.50 +H57 H5 CAO H6 109.384 1.50 +H57 CAB NAA CAE 106.439 1.50 +H57 CAB NAA H7 112.222 3.00 +H57 CAE NAA H7 112.222 3.00 +H57 NAA CAE CAF 111.789 1.50 +H57 NAA CAE CAD 103.539 3.00 +H57 NAA CAE H9 109.010 2.86 +H57 CAF CAE CAD 114.618 1.50 +H57 CAF CAE H9 109.331 1.50 +H57 CAD CAE H9 109.475 1.67 +H57 CAC CAD CAE 104.257 1.50 +H57 CAC CAD OAQ 111.626 3.00 +H57 CAC CAD H10 109.597 1.50 +H57 CAE CAD OAQ 111.517 3.00 +H57 CAE CAD H10 110.222 1.62 +H57 OAQ CAD H10 110.154 2.50 +H57 CAD OAQ H11 108.554 2.58 +H57 CAE CAF CAG 113.970 3.00 +H57 CAE CAF H12 108.878 2.40 +H57 CAE CAF H251 108.878 2.40 +H57 CAG CAF H12 108.852 1.50 +H57 CAG CAF H251 108.852 1.50 +H57 H12 CAF H251 107.872 1.50 +H57 CAF CAG NAH 109.274 1.50 +H57 CAF CAG H13 109.131 1.50 +H57 CAF CAG H26 109.131 1.50 +H57 NAH CAG H13 109.328 1.50 +H57 NAH CAG H26 109.328 1.50 +H57 H13 CAG H26 108.057 1.50 +H57 CAG NAH CAN 112.626 3.00 +H57 CAG NAH H14 108.653 3.00 +H57 CAN NAH H14 108.338 3.00 +H57 NAH CAN CAJ 111.916 3.00 +H57 NAH CAN H15 109.441 1.50 +H57 NAH CAN H16 109.441 1.50 +H57 CAJ CAN H15 109.751 1.50 +H57 CAJ CAN H16 109.751 1.50 +H57 H15 CAN H16 107.914 1.50 +H57 CAN CAJ CAK 126.210 1.50 +H57 CAN CAJ CAI 126.210 1.50 +H57 CAK CAJ CAI 107.579 1.50 +H57 CAJ CAK CAL 108.227 1.50 +H57 CAJ CAK H17 125.345 2.86 +H57 CAL CAK H17 126.428 2.30 +H57 CAK CAL CAM 107.983 1.50 +H57 CAK CAL H18 126.008 2.30 +H57 CAM CAL H18 126.008 2.30 +H57 CAL CAM CAI 107.983 1.50 +H57 CAL CAM H19 126.008 2.30 +H57 CAI CAM H19 126.008 2.30 +H57 CAJ CAI CAM 108.227 1.50 +H57 CAJ CAI H20 125.345 2.86 +H57 CAM CAI H20 126.428 2.30 +H57 CBI CBJ CBK 115.767 3.00 +H57 CBI CBJ H21 122.116 3.00 +H57 CBK CBJ H21 122.116 3.00 +H57 CBJ CBI CBM 122.503 3.00 +H57 CBJ CBI H22 118.530 3.00 +H57 CBM CBI H22 118.967 3.00 +H57 CBI CBM H23 120.000 3.00 +H57 CBK CBL H24 128.560 3.00 +H57 CBL CBK CBJ 126.113 3.00 +H57 CBL CBK H25 116.074 3.00 +H57 CBJ CBK H25 117.812 3.00 +H57 CAL FE CAM 40.582 0.814 +H57 CAL FE CAI 68.261 0.889 +H57 CAL FE CBI 123.303 5.629 +H57 CAL FE CBM 108.233 2.569 +H57 CAL FE CBL 123.303 5.629 +H57 CAL FE CBK 158.842 7.406 +H57 CAL FE CAJ 68.261 0.889 +H57 CAL FE CAK 40.582 0.814 +H57 CAL FE CBJ 158.842 7.406 +H57 CAM FE CAI 40.582 0.814 +H57 CAM FE CBI 158.842 7.406 +H57 CAM FE CBM 123.303 5.629 +H57 CAM FE CBL 108.233 2.569 +H57 CAM FE CBK 123.303 5.629 +H57 CAM FE CAJ 68.261 0.889 +H57 CAM FE CAK 68.261 0.889 +H57 CAM FE CBJ 158.842 7.406 +H57 CAI FE CBI 158.842 7.406 +H57 CAI FE CBM 158.842 7.406 +H57 CAI FE CBL 123.303 5.629 +H57 CAI FE CBK 108.233 2.569 +H57 CAI FE CAJ 40.582 0.814 +H57 CAI FE CAK 68.261 0.889 +H57 CAI FE CBJ 123.303 5.629 +H57 CBI FE CBM 40.582 0.814 +H57 CBI FE CBL 68.261 0.889 +H57 CBI FE CBK 68.261 0.889 +H57 CBI FE CAJ 123.303 5.629 +H57 CBI FE CAK 108.233 2.569 +H57 CBI FE CBJ 40.582 0.814 +H57 CBM FE CBL 40.582 0.814 +H57 CBM FE CBK 68.261 0.889 +H57 CBM FE CAJ 158.842 7.406 +H57 CBM FE CAK 123.303 5.629 +H57 CBM FE CBJ 68.261 0.889 +H57 CBL FE CBK 40.582 0.814 +H57 CBL FE CAJ 158.842 7.406 +H57 CBL FE CAK 158.842 7.406 +H57 CBL FE CBJ 68.261 0.889 +H57 CBK FE CAJ 123.303 5.629 +H57 CBK FE CAK 158.842 7.406 +H57 CBK FE CBJ 40.582 0.814 +H57 CAJ FE CAK 40.582 0.814 +H57 CAJ FE CBJ 108.233 2.569 +H57 CAK FE CBJ 123.303 5.629 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H57 sp3_sp3_31 CAD CAC OAP H1 180.000 10.0 3 +H57 sp3_sp3_80 CAJ CAN NAH CAG -60.000 10.0 3 +H57 sp2_sp3_2 CAK CAJ CAN NAH -90.000 20.0 6 +H57 const_sp2_sp2_1 CAI CAJ CAK CAL 0.000 0.0 1 +H57 const_sp2_sp2_4 CAN CAJ CAK H17 0.000 0.0 1 +H57 const_17 CAM CAI CAJ CAK 0.000 0.0 1 +H57 const_20 H20 CAI CAJ CAN 0.000 0.0 1 +H57 const_sp2_sp2_5 CAJ CAK CAL CAM 0.000 0.0 1 +H57 const_sp2_sp2_8 H17 CAK CAL H18 0.000 0.0 1 +H57 const_sp2_sp2_9 CAK CAL CAM CAI 0.000 0.0 1 +H57 const_12 H18 CAL CAM H19 0.000 0.0 1 +H57 const_13 CAJ CAI CAM CAL 0.000 0.0 1 +H57 const_16 H20 CAI CAM H19 0.000 0.0 1 +H57 sp2_sp2_21 CBM CBI CBJ CBK 180.000 5.0 2 +H57 sp2_sp2_24 H22 CBI CBJ H21 180.000 5.0 2 +H57 sp2_sp2_27 CBI CBJ CBK CBL 180.000 5.0 2 +H57 sp2_sp2_30 H21 CBJ CBK H25 180.000 5.0 2 +H57 sp2_sp2_25 CBJ CBI CBM H23 180.000 5.0 2 +H57 sp3_sp3_38 CAO CAB CAC OAP 180.000 10.0 3 +H57 sp3_sp3_5 OAP CAC CAD OAQ 60.000 10.0 3 +H57 other_tor_1 H24 CBL CBK CBJ 90.000 20.0 1 +H57 sp3_sp3_43 CAC CAB CAO H4 180.000 10.0 3 +H57 sp3_sp3_27 CAO CAB NAA CAE 180.000 10.0 3 +H57 sp3_sp3_21 CAF CAE NAA CAB -60.000 10.0 3 +H57 sp3_sp3_14 OAQ CAD CAE CAF -60.000 10.0 3 +H57 sp3_sp3_52 NAA CAE CAF CAG 180.000 10.0 3 +H57 sp3_sp3_61 CAC CAD OAQ H11 180.000 10.0 3 +H57 sp3_sp3_64 CAE CAF CAG NAH 180.000 10.0 3 +H57 sp3_sp3_73 CAF CAG NAH CAN 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +H57 chir_1 CAC OAP CAD CAB negative +H57 chir_2 CAB NAA CAC CAO positive +H57 chir_3 CAE NAA CAD CAF positive +H57 chir_4 CAD OAQ CAC CAE positive +H57 chir_5 NAA CAE CAB H7 both +H57 chir_6 NAH CAN CAG H14 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H57 plan-1 CAI 0.020 +H57 plan-1 CAJ 0.020 +H57 plan-1 CAK 0.020 +H57 plan-1 CAL 0.020 +H57 plan-1 CAM 0.020 +H57 plan-1 CAN 0.020 +H57 plan-1 H17 0.020 +H57 plan-1 H18 0.020 +H57 plan-1 H19 0.020 +H57 plan-1 H20 0.020 +H57 plan-2 CBI 0.020 +H57 plan-2 CBJ 0.020 +H57 plan-2 CBK 0.020 +H57 plan-2 H21 0.020 +H57 plan-3 CBI 0.020 +H57 plan-3 CBJ 0.020 +H57 plan-3 CBM 0.020 +H57 plan-3 H22 0.020 +H57 plan-4 CBJ 0.020 +H57 plan-4 CBK 0.020 +H57 plan-4 CBL 0.020 +H57 plan-4 H25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H57 ring-1 CAJ YES +H57 ring-1 CAK YES +H57 ring-1 CAL YES +H57 ring-1 CAM YES +H57 ring-1 CAI YES +H57 ring-2 CAC NO +H57 ring-2 CAB NO +H57 ring-2 NAA NO +H57 ring-2 CAE NO +H57 ring-2 CAD NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H57 acedrg 290 "dictionary generator" +H57 acedrg_database 12 "data source" +H57 rdkit 2019.09.1 "Chemoinformatics tool" +H57 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +H57 servalcat 0.4.62 'optimization tool' diff --git a/h/H58.cif b/h/H58.cif new file mode 100644 index 0000000000..52c01064bb --- /dev/null +++ b/h/H58.cif @@ -0,0 +1,489 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H58 H58 (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene NON-POLYMER 54 24 . + +data_comp_H58 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H58 FE FE FE FE 2.00 -17.393 2.455 8.757 +H58 OAP OAP O OH1 0 -6.117 3.980 3.335 +H58 CAC CAC C CH1 0 -6.454 4.435 4.644 +H58 CAB CAB C CH1 0 -6.248 3.407 5.772 +H58 CAO CAO C CH3 0 -4.974 2.575 5.774 +H58 NAA NAA N N31 0 -7.435 2.534 5.645 +H58 CAE CAE C CH1 0 -8.569 3.351 5.144 +H58 CAD CAD C CH1 0 -7.957 4.719 4.764 +H58 OAQ OAQ O OH1 0 -8.501 5.230 3.552 +H58 CAF CAF C CH2 0 -9.752 3.401 6.123 +H58 CAG CAG C CH2 0 -11.137 3.351 5.503 +H58 NAH NAH N N31 0 -12.141 3.214 6.576 +H58 CAN CAN C CH2 0 -14.867 0.750 7.839 +H58 CAQ CAQ C CH2 0 -13.825 1.879 7.823 +H58 CAP CAP C CH2 0 -13.165 2.161 6.476 +H58 CAJ CAJ C CR5 0 -16.051 0.920 8.757 +H58 CAK CAK C CR15 0 -16.100 1.519 10.025 +H58 CAL CAL C CR15 -1 -17.430 1.421 10.512 +H58 CAM CAM C CR15 0 -18.194 0.752 9.535 +H58 CAI CAI C CR15 0 -17.331 0.444 8.452 +H58 CBJ CBJ C CR15 0 -16.852 4.417 8.627 +H58 CBI CBI C CR15 0 -18.169 4.304 9.126 +H58 CBM CBM C CR15 0 -18.946 3.632 8.157 +H58 CBL CBL C CR15 0 -18.111 3.329 7.060 +H58 CBK CBK C CR15 -1 -16.818 3.816 7.349 +H58 H1 H1 H H 0 -5.292 4.073 3.207 +H58 H2 H2 H H 0 -5.947 5.261 4.844 +H58 H3 H3 H H 0 -6.299 3.871 6.650 +H58 H4 H4 H H 0 -4.983 1.968 6.534 +H58 H5 H5 H H 0 -4.202 3.162 5.838 +H58 H6 H6 H H 0 -4.921 2.060 4.950 +H58 H7 H7 H H 0 -7.584 2.074 6.403 +H58 H9 H9 H H 0 -8.860 2.899 4.310 +H58 H10 H10 H H 0 -8.107 5.387 5.484 +H58 H11 H11 H H 0 -9.282 5.512 3.690 +H58 H12 H12 H H 0 -9.692 4.210 6.664 +H58 H13 H13 H H 0 -9.674 2.646 6.733 +H58 H14 H14 H H 0 -11.189 2.593 4.880 +H58 H15 H15 H H 0 -11.297 4.174 4.998 +H58 H16 H16 H H 0 -12.564 4.039 6.661 +H58 H18 H18 H H 0 -14.410 -0.078 8.078 +H58 H291 H291 H H 0 -15.202 0.620 6.931 +H58 H19 H19 H H 0 -13.125 1.654 8.474 +H58 H301 H301 H H 0 -14.259 2.702 8.136 +H58 H20 H20 H H 0 -12.755 1.336 6.139 +H58 H21 H21 H H 0 -13.848 2.440 5.832 +H58 H22 H22 H H 0 -15.372 1.917 10.473 +H58 H23 H23 H H 0 -17.745 1.747 11.337 +H58 H24 H24 H H 0 -19.113 0.553 9.588 +H58 H25 H25 H H 0 -17.569 -0.005 7.657 +H58 H26 H26 H H 0 -16.126 4.823 9.067 +H58 H27 H27 H H 0 -18.474 4.620 9.958 +H58 H28 H28 H H 0 -19.860 3.421 8.231 +H58 H29 H29 H H 0 -18.371 2.883 6.273 +H58 H30 H30 H H 0 -16.065 3.750 6.789 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H58 OAP O(C[5]C[5]2H)(H) +H58 CAC C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H58 CAB C[5](C[5]C[5]HO)(N[5]C[5]H)(CH3)(H){1|C<4>,1|O<2>,2|H<1>} +H58 CAO C(C[5]C[5]N[5]H)(H)3 +H58 NAA N[5](C[5]C[5]CH)2(H){2|H<1>,2|O<2>} +H58 CAE C[5](C[5]C[5]HO)(N[5]C[5]H)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>} +H58 CAD C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>} +H58 OAQ O(C[5]C[5]2H)(H) +H58 CAF C(C[5]C[5]N[5]H)(CHHN)(H)2 +H58 CAG C(CC[5]HH)(NCH)(H)2 +H58 NAH N(CCHH)2(H) +H58 CAN C(C[5a]C[5a]2)(CCHH)(H)2 +H58 CAQ C(CC[5a]HH)(CHHN)(H)2 +H58 CAP C(CCHH)(NCH)(H)2 +H58 CAJ C[5a](C[5a]C[5a]H)2(CCHH){2|H<1>} +H58 CAK C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H58 CAL C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +H58 CAM C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +H58 CAI C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H58 CBJ C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 CBI C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 CBM C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 CBL C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 CBK C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H58 H1 H(OC[5]) +H58 H2 H(C[5]C[5]2O) +H58 H3 H(C[5]C[5]N[5]C) +H58 H4 H(CC[5]HH) +H58 H5 H(CC[5]HH) +H58 H6 H(CC[5]HH) +H58 H7 H(N[5]C[5]2) +H58 H9 H(C[5]C[5]N[5]C) +H58 H10 H(C[5]C[5]2O) +H58 H11 H(OC[5]) +H58 H12 H(CC[5]CH) +H58 H13 H(CC[5]CH) +H58 H14 H(CCHN) +H58 H15 H(CCHN) +H58 H16 H(NCC) +H58 H18 H(CC[5a]CH) +H58 H291 H(CC[5a]CH) +H58 H19 H(CCCH) +H58 H301 H(CCCH) +H58 H20 H(CCHN) +H58 H21 H(CCHN) +H58 H22 H(C[5a]C[5a]2) +H58 H23 H(C[5a]C[5a]2) +H58 H24 H(C[5a]C[5a]2) +H58 H25 H(C[5a]C[5a]2) +H58 H26 H(C[5a]C[5a]2) +H58 H27 H(C[5a]C[5a]2) +H58 H28 H(C[5a]C[5a]2) +H58 H29 H(C[5a]C[5a]2) +H58 H30 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H58 FE CAI SING n 2.04 0.02 2.04 0.02 +H58 FE CAJ SING n 2.04 0.02 2.04 0.02 +H58 FE CAK SING n 2.04 0.02 2.04 0.02 +H58 FE CAL SING n 2.04 0.02 2.04 0.02 +H58 FE CAM SING n 2.04 0.02 2.04 0.02 +H58 FE CBI SING n 2.04 0.02 2.04 0.02 +H58 FE CBJ SING n 2.04 0.02 2.04 0.02 +H58 FE CBK SING n 2.04 0.02 2.04 0.02 +H58 FE CBL SING n 2.04 0.02 2.04 0.02 +H58 FE CBM SING n 2.04 0.02 2.04 0.02 +H58 OAP CAC SINGLE n 1.422 0.0100 1.422 0.0100 +H58 CAC CAD SINGLE n 1.531 0.0122 1.531 0.0122 +H58 CAC CAB SINGLE n 1.533 0.0123 1.533 0.0123 +H58 CAB CAO SINGLE n 1.515 0.0165 1.515 0.0165 +H58 CAB NAA SINGLE n 1.475 0.0100 1.475 0.0100 +H58 NAA CAE SINGLE n 1.475 0.0100 1.475 0.0100 +H58 CAE CAF SINGLE n 1.523 0.0104 1.523 0.0104 +H58 CAE CAD SINGLE n 1.535 0.0117 1.535 0.0117 +H58 CAD OAQ SINGLE n 1.422 0.0100 1.422 0.0100 +H58 CAF CAG SINGLE n 1.510 0.0200 1.510 0.0200 +H58 CAG NAH SINGLE n 1.470 0.0113 1.470 0.0113 +H58 NAH CAP SINGLE n 1.468 0.0100 1.468 0.0100 +H58 CAN CAQ SINGLE n 1.521 0.0187 1.521 0.0187 +H58 CAN CAJ SINGLE n 1.504 0.0100 1.504 0.0100 +H58 CAQ CAP SINGLE n 1.518 0.0200 1.518 0.0200 +H58 CAJ CAK DOUBLE y 1.383 0.0200 1.383 0.0200 +H58 CAK CAL SINGLE y 1.423 0.0200 1.423 0.0200 +H58 CAL CAM SINGLE y 1.411 0.0182 1.411 0.0182 +H58 CAJ CAI SINGLE y 1.383 0.0200 1.383 0.0200 +H58 CAM CAI DOUBLE y 1.423 0.0200 1.423 0.0200 +H58 CBJ CBI DOUBLE y 1.411 0.0182 1.411 0.0182 +H58 CBI CBM SINGLE y 1.411 0.0182 1.411 0.0182 +H58 CBM CBL DOUBLE y 1.411 0.0182 1.411 0.0182 +H58 CBL CBK SINGLE y 1.411 0.0182 1.411 0.0182 +H58 CBJ CBK SINGLE y 1.411 0.0182 1.411 0.0182 +H58 OAP H1 SINGLE n 0.972 0.0180 0.839 0.0200 +H58 CAC H2 SINGLE n 1.092 0.0100 0.990 0.0188 +H58 CAB H3 SINGLE n 1.092 0.0100 0.991 0.0163 +H58 CAO H4 SINGLE n 1.092 0.0100 0.973 0.0102 +H58 CAO H5 SINGLE n 1.092 0.0100 0.973 0.0102 +H58 CAO H6 SINGLE n 1.092 0.0100 0.973 0.0102 +H58 NAA H7 SINGLE n 1.018 0.0520 0.891 0.0200 +H58 CAE H9 SINGLE n 1.092 0.0100 0.991 0.0163 +H58 CAD H10 SINGLE n 1.092 0.0100 0.990 0.0188 +H58 OAQ H11 SINGLE n 0.972 0.0180 0.839 0.0200 +H58 CAF H12 SINGLE n 1.092 0.0100 0.974 0.0100 +H58 CAF H13 SINGLE n 1.092 0.0100 0.974 0.0100 +H58 CAG H14 SINGLE n 1.092 0.0100 0.979 0.0178 +H58 CAG H15 SINGLE n 1.092 0.0100 0.979 0.0178 +H58 NAH H16 SINGLE n 1.018 0.0520 0.927 0.0200 +H58 CAN H18 SINGLE n 1.092 0.0100 0.975 0.0200 +H58 CAN H291 SINGLE n 1.092 0.0100 0.975 0.0200 +H58 CAQ H19 SINGLE n 1.092 0.0100 0.982 0.0161 +H58 CAQ H301 SINGLE n 1.092 0.0100 0.982 0.0161 +H58 CAP H20 SINGLE n 1.092 0.0100 0.979 0.0178 +H58 CAP H21 SINGLE n 1.092 0.0100 0.979 0.0178 +H58 CAK H22 SINGLE n 1.085 0.0150 0.943 0.0157 +H58 CAL H23 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CAM H24 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CAI H25 SINGLE n 1.085 0.0150 0.943 0.0157 +H58 CBJ H26 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CBI H27 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CBM H28 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CBL H29 SINGLE n 1.085 0.0150 0.941 0.0156 +H58 CBK H30 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H58 CAC OAP H1 108.554 2.58 +H58 OAP CAC CAD 111.626 3.00 +H58 OAP CAC CAB 111.517 3.00 +H58 OAP CAC H2 110.154 2.50 +H58 CAD CAC CAB 103.422 3.00 +H58 CAD CAC H2 109.597 1.50 +H58 CAB CAC H2 110.222 1.62 +H58 CAC CAB CAO 116.198 3.00 +H58 CAC CAB NAA 103.539 3.00 +H58 CAC CAB H3 109.475 1.67 +H58 CAO CAB NAA 110.874 1.50 +H58 CAO CAB H3 109.027 1.85 +H58 NAA CAB H3 109.010 2.86 +H58 CAB CAO H4 109.563 1.50 +H58 CAB CAO H5 109.563 1.50 +H58 CAB CAO H6 109.563 1.50 +H58 H4 CAO H5 109.384 1.50 +H58 H4 CAO H6 109.384 1.50 +H58 H5 CAO H6 109.384 1.50 +H58 CAB NAA CAE 106.439 1.50 +H58 CAB NAA H7 112.222 3.00 +H58 CAE NAA H7 112.222 3.00 +H58 NAA CAE CAF 111.789 1.50 +H58 NAA CAE CAD 103.539 3.00 +H58 NAA CAE H9 109.010 2.86 +H58 CAF CAE CAD 114.618 1.50 +H58 CAF CAE H9 109.331 1.50 +H58 CAD CAE H9 109.475 1.67 +H58 CAC CAD CAE 104.257 1.50 +H58 CAC CAD OAQ 111.626 3.00 +H58 CAC CAD H10 109.597 1.50 +H58 CAE CAD OAQ 111.517 3.00 +H58 CAE CAD H10 110.222 1.62 +H58 OAQ CAD H10 110.154 2.50 +H58 CAD OAQ H11 108.554 2.58 +H58 CAE CAF CAG 113.970 3.00 +H58 CAE CAF H12 108.878 2.40 +H58 CAE CAF H13 108.878 2.40 +H58 CAG CAF H12 108.852 1.50 +H58 CAG CAF H13 108.852 1.50 +H58 H12 CAF H13 107.872 1.50 +H58 CAF CAG NAH 109.274 1.50 +H58 CAF CAG H14 109.131 1.50 +H58 CAF CAG H15 109.131 1.50 +H58 NAH CAG H14 109.804 1.50 +H58 NAH CAG H15 109.804 1.50 +H58 H14 CAG H15 108.057 1.50 +H58 CAG NAH CAP 113.655 3.00 +H58 CAG NAH H16 108.653 3.00 +H58 CAP NAH H16 109.705 3.00 +H58 CAQ CAN CAJ 113.729 2.50 +H58 CAQ CAN H18 108.668 1.50 +H58 CAQ CAN H291 108.668 1.50 +H58 CAJ CAN H18 109.035 1.50 +H58 CAJ CAN H291 109.035 1.50 +H58 H18 CAN H291 107.419 2.31 +H58 CAN CAQ CAP 114.128 3.00 +H58 CAN CAQ H19 108.391 1.50 +H58 CAN CAQ H301 108.391 1.50 +H58 CAP CAQ H19 109.081 1.50 +H58 CAP CAQ H301 109.081 1.50 +H58 H19 CAQ H301 107.676 1.50 +H58 NAH CAP CAQ 111.722 3.00 +H58 NAH CAP H20 109.162 1.50 +H58 NAH CAP H21 109.162 1.50 +H58 CAQ CAP H20 109.483 1.50 +H58 CAQ CAP H21 109.483 1.50 +H58 H20 CAP H21 107.932 1.94 +H58 CAN CAJ CAK 126.210 3.00 +H58 CAN CAJ CAI 126.210 3.00 +H58 CAK CAJ CAI 107.579 1.50 +H58 CAJ CAK CAL 108.227 1.50 +H58 CAJ CAK H22 125.345 2.86 +H58 CAL CAK H22 126.428 2.30 +H58 CAK CAL CAM 107.983 1.50 +H58 CAK CAL H23 126.008 2.30 +H58 CAM CAL H23 126.008 2.30 +H58 CAL CAM CAI 107.983 1.50 +H58 CAL CAM H24 126.008 2.30 +H58 CAI CAM H24 126.008 2.30 +H58 CAJ CAI CAM 108.227 1.50 +H58 CAJ CAI H25 125.345 2.86 +H58 CAM CAI H25 126.428 2.30 +H58 CBI CBJ CBK 108.000 1.50 +H58 CBI CBJ H26 126.000 2.30 +H58 CBK CBJ H26 126.000 2.30 +H58 CBJ CBI CBM 108.000 1.50 +H58 CBJ CBI H27 126.000 2.30 +H58 CBM CBI H27 126.000 2.30 +H58 CBI CBM CBL 108.000 1.50 +H58 CBI CBM H28 126.000 2.30 +H58 CBL CBM H28 126.000 2.30 +H58 CBM CBL CBK 108.000 1.50 +H58 CBM CBL H29 126.000 2.30 +H58 CBK CBL H29 126.000 2.30 +H58 CBL CBK CBJ 108.000 1.50 +H58 CBL CBK H30 126.000 2.30 +H58 CBJ CBK H30 126.000 2.30 +H58 CAJ FE CAK 40.583 0.912 +H58 CAJ FE CAL 68.262 0.962 +H58 CAJ FE CAM 68.262 0.962 +H58 CAJ FE CAI 40.583 0.912 +H58 CAJ FE CBJ 123.309 5.688 +H58 CAJ FE CBI 158.847 7.507 +H58 CAJ FE CBK 108.244 2.601 +H58 CAJ FE CBM 158.847 7.507 +H58 CAJ FE CBL 123.309 5.688 +H58 CAK FE CAL 40.583 0.912 +H58 CAK FE CAM 68.262 0.962 +H58 CAK FE CAI 68.262 0.962 +H58 CAK FE CBJ 108.244 2.601 +H58 CAK FE CBI 123.309 5.688 +H58 CAK FE CBK 123.309 5.688 +H58 CAK FE CBM 158.847 7.507 +H58 CAK FE CBL 158.847 7.507 +H58 CAL FE CAM 40.583 0.912 +H58 CAL FE CAI 68.262 0.962 +H58 CAL FE CBJ 123.309 5.688 +H58 CAL FE CBI 108.244 2.601 +H58 CAL FE CBK 158.847 7.507 +H58 CAL FE CBM 123.309 5.688 +H58 CAL FE CBL 158.847 7.507 +H58 CAM FE CAI 40.583 0.912 +H58 CAM FE CBJ 158.847 7.507 +H58 CAM FE CBI 123.309 5.688 +H58 CAM FE CBK 158.847 7.507 +H58 CAM FE CBM 108.244 2.601 +H58 CAM FE CBL 123.309 5.688 +H58 CAI FE CBJ 158.847 7.507 +H58 CAI FE CBI 158.847 7.507 +H58 CAI FE CBK 123.309 5.688 +H58 CAI FE CBM 123.309 5.688 +H58 CAI FE CBL 108.244 2.601 +H58 CBJ FE CBI 40.583 0.912 +H58 CBJ FE CBK 40.583 0.912 +H58 CBJ FE CBM 68.262 0.962 +H58 CBJ FE CBL 68.262 0.962 +H58 CBI FE CBK 68.262 0.962 +H58 CBI FE CBM 40.583 0.912 +H58 CBI FE CBL 68.262 0.962 +H58 CBK FE CBM 68.262 0.962 +H58 CBK FE CBL 40.583 0.912 +H58 CBM FE CBL 40.583 0.912 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H58 sp3_sp3_31 CAD CAC OAP H1 180.000 10.0 3 +H58 sp3_sp3_79 CAQ CAP NAH CAG 180.000 10.0 3 +H58 sp3_sp3_85 CAJ CAN CAQ CAP 180.000 10.0 3 +H58 sp2_sp3_2 CAK CAJ CAN CAQ -90.000 20.0 6 +H58 sp3_sp3_94 NAH CAP CAQ CAN 180.000 10.0 3 +H58 const_sp2_sp2_1 CAI CAJ CAK CAL 0.000 0.0 1 +H58 const_sp2_sp2_4 CAN CAJ CAK H22 0.000 0.0 1 +H58 const_33 CAM CAI CAJ CAK 0.000 0.0 1 +H58 const_36 H25 CAI CAJ CAN 0.000 0.0 1 +H58 const_sp2_sp2_5 CAJ CAK CAL CAM 0.000 0.0 1 +H58 const_sp2_sp2_8 H22 CAK CAL H23 0.000 0.0 1 +H58 const_sp2_sp2_9 CAK CAL CAM CAI 0.000 0.0 1 +H58 const_12 H23 CAL CAM H24 0.000 0.0 1 +H58 const_13 CAJ CAI CAM CAL 0.000 0.0 1 +H58 const_16 H25 CAI CAM H24 0.000 0.0 1 +H58 const_17 CBM CBI CBJ CBK 0.000 0.0 1 +H58 const_20 H27 CBI CBJ H26 0.000 0.0 1 +H58 const_37 CBI CBJ CBK CBL 0.000 0.0 1 +H58 const_40 H26 CBJ CBK H30 0.000 0.0 1 +H58 sp3_sp3_38 CAO CAB CAC OAP 180.000 10.0 3 +H58 sp3_sp3_5 OAP CAC CAD OAQ 60.000 10.0 3 +H58 const_21 CBJ CBI CBM CBL 0.000 0.0 1 +H58 const_24 H27 CBI CBM H28 0.000 0.0 1 +H58 const_25 CBK CBL CBM CBI 0.000 0.0 1 +H58 const_28 H29 CBL CBM H28 0.000 0.0 1 +H58 const_29 CBJ CBK CBL CBM 0.000 0.0 1 +H58 const_32 H30 CBK CBL H29 0.000 0.0 1 +H58 sp3_sp3_43 CAC CAB CAO H4 180.000 10.0 3 +H58 sp3_sp3_27 CAO CAB NAA CAE 180.000 10.0 3 +H58 sp3_sp3_21 CAF CAE NAA CAB -60.000 10.0 3 +H58 sp3_sp3_14 OAQ CAD CAE CAF -60.000 10.0 3 +H58 sp3_sp3_52 NAA CAE CAF CAG 180.000 10.0 3 +H58 sp3_sp3_61 CAC CAD OAQ H11 180.000 10.0 3 +H58 sp3_sp3_64 CAE CAF CAG NAH 180.000 10.0 3 +H58 sp3_sp3_74 CAF CAG NAH CAP -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +H58 chir_1 CAC OAP CAD CAB negative +H58 chir_2 CAB NAA CAC CAO positive +H58 chir_3 CAE NAA CAD CAF positive +H58 chir_4 CAD OAQ CAC CAE positive +H58 chir_5 NAA CAE CAB H7 both +H58 chir_6 NAH CAG CAP H16 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H58 plan-1 CAI 0.020 +H58 plan-1 CAJ 0.020 +H58 plan-1 CAK 0.020 +H58 plan-1 CAL 0.020 +H58 plan-1 CAM 0.020 +H58 plan-1 CAN 0.020 +H58 plan-1 H22 0.020 +H58 plan-1 H23 0.020 +H58 plan-1 H24 0.020 +H58 plan-1 H25 0.020 +H58 plan-2 CBI 0.020 +H58 plan-2 CBJ 0.020 +H58 plan-2 CBK 0.020 +H58 plan-2 CBL 0.020 +H58 plan-2 CBM 0.020 +H58 plan-2 H26 0.020 +H58 plan-2 H27 0.020 +H58 plan-2 H28 0.020 +H58 plan-2 H29 0.020 +H58 plan-2 H30 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H58 ring-1 CAJ YES +H58 ring-1 CAK YES +H58 ring-1 CAL YES +H58 ring-1 CAM YES +H58 ring-1 CAI YES +H58 ring-2 CBJ YES +H58 ring-2 CBI YES +H58 ring-2 CBM YES +H58 ring-2 CBL YES +H58 ring-2 CBK YES +H58 ring-3 CAC NO +H58 ring-3 CAB NO +H58 ring-3 NAA NO +H58 ring-3 CAE NO +H58 ring-3 CAD NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H58 acedrg 290 "dictionary generator" +H58 acedrg_database 12 "data source" +H58 rdkit 2019.09.1 "Chemoinformatics tool" +H58 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +H58 servalcat 0.4.62 'optimization tool' diff --git a/h/H79.cif b/h/H79.cif new file mode 100644 index 0000000000..e88b86b37a --- /dev/null +++ b/h/H79.cif @@ -0,0 +1,494 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H79 H79 . NON-POLYMER 50 26 . + +data_comp_H79 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H79 FE FE FE FE 2.00 37.393 11.862 61.118 +H79 OAT OAT O OH1 0 30.356 4.358 53.696 +H79 CAB CAB C CH1 0 30.914 4.054 54.972 +H79 CAC CAC C CH1 0 32.120 4.953 55.286 +H79 OAS OAS O OH1 0 32.878 5.264 54.130 +H79 CAD CAD C CH1 0 31.481 6.234 55.893 +H79 NAU NAU N N31 0 30.143 5.797 56.324 +H79 CAA CAA C CH1 0 29.991 4.336 56.173 +H79 CAF CAF C CH3 0 28.523 3.928 56.095 +H79 CAE CAE C CR5 0 32.179 6.914 57.037 +H79 NAJ NAJ N NRD5 0 33.399 6.583 57.543 +H79 NAI NAI N NRD5 0 33.709 7.386 58.537 +H79 NAH NAH N NR5 0 32.666 8.290 58.676 +H79 CAG CAG C CR15 0 31.702 7.983 57.739 +H79 CAK CAK C CH2 0 32.606 9.346 59.689 +H79 CAL CAL C C1 0 33.766 10.289 59.631 +H79 CAM CAM C C1 0 34.908 10.091 60.280 +H79 CAO CAO C CR5 -1 35.527 11.050 61.171 +H79 CAN CAN C CR15 0 36.252 10.662 62.304 +H79 CAP CAP C CR15 0 35.438 12.451 61.169 +H79 CAQ CAQ C CR15 0 36.137 12.936 62.294 +H79 CAR CAR C CR15 0 36.640 11.822 63.000 +H79 CBE CBE C CR15 -1 39.037 10.806 60.537 +H79 CBA CBA C CR15 0 39.422 11.925 61.308 +H79 CBD CBD C CR15 0 38.333 11.277 59.406 +H79 CBC CBC C CR15 0 38.282 12.687 59.479 +H79 CBB CBB C CR15 0 38.956 13.087 60.655 +H79 H1 H1 H H 0 29.880 3.718 53.435 +H79 H2 H2 H H 0 31.202 3.107 54.984 +H79 H3 H3 H H 0 32.711 4.507 55.943 +H79 H4 H4 H H 0 33.606 5.631 54.343 +H79 H5 H5 H H 0 31.363 6.891 55.164 +H79 H6 H6 H H 0 29.503 6.278 55.946 +H79 H8 H8 H H 0 30.372 3.906 56.984 +H79 H9 H9 H H 0 28.075 4.164 56.926 +H79 H10 H10 H H 0 28.459 2.968 55.954 +H79 H11 H11 H H 0 28.095 4.392 55.354 +H79 H12 H12 H H 0 30.886 8.432 57.615 +H79 H13 H13 H H 0 32.574 8.934 60.578 +H79 H14 H14 H H 0 31.779 9.856 59.571 +H79 H15 H15 H H 0 33.593 11.142 59.256 +H79 H16 H16 H H 0 35.214 9.206 60.364 +H79 HAN HAN H H 0 36.439 9.772 62.554 +H79 HAP HAP H H 0 34.990 12.971 60.522 +H79 HAQ HAQ H H 0 36.264 13.840 62.520 +H79 HAR HAR H H 0 37.164 11.851 63.781 +H79 HBE HBE H H 0 39.218 9.905 60.741 +H79 HBA HBA H H 0 39.903 11.900 62.117 +H79 HBD HBD H H 0 37.963 10.745 58.723 +H79 HBC HBC H H 0 37.874 13.260 58.855 +H79 HBB HBB H H 0 39.073 13.972 60.952 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +H79 OAT O(C[5]C[5]2H)(H) +H79 CAB C[5](C[5]C[5]HO)(C[5]N[5]CH)(OH)(H){1|C<3>,2|H<1>} +H79 CAC C[5](C[5]C[5a]N[5]H)(C[5]C[5]HO)(OH)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +H79 OAS O(C[5]C[5]2H)(H) +H79 CAD C[5](C[5a]C[5a]N[5a])(C[5]C[5]HO)(N[5]C[5]H)(H){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +H79 NAU N[5](C[5]C[5a]C[5]H)(C[5]C[5]CH)(H){1|C<3>,1|N<2>,2|H<1>,2|O<2>} +H79 CAA C[5](C[5]C[5]HO)(N[5]C[5]H)(CH3)(H){1|C<3>,1|O<2>,2|H<1>} +H79 CAF C(C[5]C[5]N[5]H)(H)3 +H79 CAE C[5a](C[5]C[5]N[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<4>} +H79 NAJ N[5a](C[5a]C[5a]C[5])(N[5a]N[5a]){1|N<3>,2|C<4>,2|H<1>} +H79 NAI N[5a](N[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>} +H79 NAH N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>} +H79 CAG C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|N<3>} +H79 CAK C(N[5a]C[5a]N[5a])(CCH)(H)2 +H79 CAL C(CN[5a]HH)(CC[5a]H)(H) +H79 CAM C(C[5a]C[5a]2)(CCH)(H) +H79 CAO C[5a](C[5a]C[5a]H)2(CCH){2|H<1>} +H79 CAN C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H79 CAP C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +H79 CAQ C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +H79 CAR C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +H79 CBE C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 CBA C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 CBD C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 CBC C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 CBB C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H79 H1 H(OC[5]) +H79 H2 H(C[5]C[5]2O) +H79 H3 H(C[5]C[5]2O) +H79 H4 H(OC[5]) +H79 H5 H(C[5]C[5a]C[5]N[5]) +H79 H6 H(N[5]C[5]2) +H79 H8 H(C[5]C[5]N[5]C) +H79 H9 H(CC[5]HH) +H79 H10 H(CC[5]HH) +H79 H11 H(CC[5]HH) +H79 H12 H(C[5a]C[5a]N[5a]) +H79 H13 H(CN[5a]CH) +H79 H14 H(CN[5a]CH) +H79 H15 H(CCC) +H79 H16 H(CC[5a]C) +H79 HAN H(C[5a]C[5a]2) +H79 HAP H(C[5a]C[5a]2) +H79 HAQ H(C[5a]C[5a]2) +H79 HAR H(C[5a]C[5a]2) +H79 HBE H(C[5a]C[5a]2) +H79 HBA H(C[5a]C[5a]2) +H79 HBD H(C[5a]C[5a]2) +H79 HBC H(C[5a]C[5a]2) +H79 HBB H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H79 CAO FE SING n 2.04 0.02 2.04 0.02 +H79 FE CAN SING n 2.04 0.02 2.04 0.02 +H79 FE CAP SING n 2.04 0.02 2.04 0.02 +H79 FE CAQ SING n 2.04 0.02 2.04 0.02 +H79 FE CAR SING n 2.04 0.02 2.04 0.02 +H79 FE CBE SING n 2.04 0.02 2.04 0.02 +H79 FE CBA SING n 2.04 0.02 2.04 0.02 +H79 FE CBD SING n 2.04 0.02 2.04 0.02 +H79 FE CBC SING n 2.04 0.02 2.04 0.02 +H79 FE CBB SING n 2.04 0.02 2.04 0.02 +H79 OAT CAB SINGLE n 1.422 0.0100 1.422 0.0100 +H79 CAB CAC SINGLE n 1.531 0.0119 1.531 0.0119 +H79 CAB CAA SINGLE n 1.533 0.0123 1.533 0.0123 +H79 CAC OAS SINGLE n 1.415 0.0100 1.415 0.0100 +H79 CAC CAD SINGLE n 1.547 0.0123 1.547 0.0123 +H79 CAD NAU SINGLE n 1.466 0.0135 1.466 0.0135 +H79 CAD CAE SINGLE n 1.497 0.0128 1.497 0.0128 +H79 NAU CAA SINGLE n 1.470 0.0127 1.470 0.0127 +H79 CAA CAF SINGLE n 1.515 0.0165 1.515 0.0165 +H79 CAE NAJ SINGLE y 1.339 0.0200 1.339 0.0200 +H79 CAE CAG DOUBLE y 1.364 0.0109 1.364 0.0109 +H79 NAJ NAI DOUBLE y 1.312 0.0113 1.312 0.0113 +H79 NAI NAH SINGLE y 1.394 0.0183 1.394 0.0183 +H79 NAH CAG SINGLE y 1.393 0.0187 1.393 0.0187 +H79 NAH CAK SINGLE n 1.464 0.0147 1.464 0.0147 +H79 CAK CAL SINGLE n 1.487 0.0172 1.487 0.0172 +H79 CAL CAM DOUBLE n 1.324 0.0163 1.324 0.0163 +H79 CAM CAO SINGLE n 1.447 0.0140 1.447 0.0140 +H79 CAO CAN SINGLE y 1.391 0.0155 1.391 0.0155 +H79 CAO CAP SINGLE y 1.391 0.0155 1.391 0.0155 +H79 CAP CAQ DOUBLE y 1.404 0.0200 1.404 0.0200 +H79 CAQ CAR SINGLE y 1.411 0.0182 1.411 0.0182 +H79 CAN CAR DOUBLE y 1.404 0.0200 1.404 0.0200 +H79 CBE CBA SINGLE y 1.411 0.0182 1.411 0.0182 +H79 CBE CBD SINGLE y 1.411 0.0182 1.411 0.0182 +H79 CBA CBB DOUBLE y 1.411 0.0182 1.411 0.0182 +H79 CBD CBC DOUBLE y 1.411 0.0182 1.411 0.0182 +H79 CBC CBB SINGLE y 1.411 0.0182 1.411 0.0182 +H79 OAT H1 SINGLE n 0.972 0.0180 0.839 0.0200 +H79 CAB H2 SINGLE n 1.092 0.0100 0.990 0.0188 +H79 CAC H3 SINGLE n 1.092 0.0100 0.988 0.0200 +H79 OAS H4 SINGLE n 0.972 0.0180 0.839 0.0200 +H79 CAD H5 SINGLE n 1.092 0.0100 0.989 0.0146 +H79 NAU H6 SINGLE n 1.018 0.0520 0.879 0.0200 +H79 CAA H8 SINGLE n 1.092 0.0100 0.991 0.0163 +H79 CAF H9 SINGLE n 1.092 0.0100 0.973 0.0102 +H79 CAF H10 SINGLE n 1.092 0.0100 0.973 0.0102 +H79 CAF H11 SINGLE n 1.092 0.0100 0.973 0.0102 +H79 CAG H12 SINGLE n 1.085 0.0150 0.940 0.0112 +H79 CAK H13 SINGLE n 1.092 0.0100 0.979 0.0182 +H79 CAK H14 SINGLE n 1.092 0.0100 0.979 0.0182 +H79 CAL H15 SINGLE n 1.085 0.0150 0.949 0.0200 +H79 CAM H16 SINGLE n 1.085 0.0150 0.942 0.0200 +H79 CAN HAN SINGLE n 1.085 0.0150 0.943 0.0157 +H79 CAP HAP SINGLE n 1.085 0.0150 0.943 0.0157 +H79 CAQ HAQ SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CAR HAR SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBE HBE SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBA HBA SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBD HBD SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBC HBC SINGLE n 1.085 0.0150 0.941 0.0156 +H79 CBB HBB SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +H79 CAB OAT H1 108.554 2.58 +H79 OAT CAB CAC 112.059 3.00 +H79 OAT CAB CAA 111.517 3.00 +H79 OAT CAB H2 110.154 2.50 +H79 CAC CAB CAA 103.422 3.00 +H79 CAC CAB H2 110.368 2.92 +H79 CAA CAB H2 110.222 1.62 +H79 CAB CAC OAS 112.059 3.00 +H79 CAB CAC CAD 103.273 3.00 +H79 CAB CAC H3 110.368 2.92 +H79 OAS CAC CAD 109.921 3.00 +H79 OAS CAC H3 110.239 3.00 +H79 CAD CAC H3 110.584 2.14 +H79 CAC OAS H4 109.120 3.00 +H79 CAC CAD NAU 103.539 3.00 +H79 CAC CAD CAE 114.362 3.00 +H79 CAC CAD H5 108.863 1.50 +H79 NAU CAD CAE 112.183 3.00 +H79 NAU CAD H5 108.595 1.50 +H79 CAE CAD H5 109.356 1.50 +H79 CAD NAU CAA 108.354 3.00 +H79 CAD NAU H6 113.608 3.00 +H79 CAA NAU H6 112.222 3.00 +H79 CAB CAA NAU 103.539 3.00 +H79 CAB CAA CAF 116.198 3.00 +H79 CAB CAA H8 109.475 1.67 +H79 NAU CAA CAF 110.874 1.50 +H79 NAU CAA H8 109.010 2.86 +H79 CAF CAA H8 109.027 1.85 +H79 CAA CAF H9 109.563 1.50 +H79 CAA CAF H10 109.563 1.50 +H79 CAA CAF H11 109.563 1.50 +H79 H9 CAF H10 109.384 1.50 +H79 H9 CAF H11 109.384 1.50 +H79 H10 CAF H11 109.384 1.50 +H79 CAD CAE NAJ 123.255 2.36 +H79 CAD CAE CAG 128.985 3.00 +H79 NAJ CAE CAG 107.760 1.50 +H79 CAE NAJ NAI 108.457 1.50 +H79 NAJ NAI NAH 107.719 3.00 +H79 NAI NAH CAG 108.364 2.38 +H79 NAI NAH CAK 116.013 3.00 +H79 CAG NAH CAK 122.807 3.00 +H79 CAE CAG NAH 107.700 3.00 +H79 CAE CAG H12 127.307 1.50 +H79 NAH CAG H12 124.993 3.00 +H79 NAH CAK CAL 109.398 2.22 +H79 NAH CAK H13 109.340 1.50 +H79 NAH CAK H14 109.340 1.50 +H79 CAL CAK H13 109.117 1.50 +H79 CAL CAK H14 109.117 1.50 +H79 H13 CAK H14 107.863 1.50 +H79 CAK CAL CAM 123.767 3.00 +H79 CAK CAL H15 117.155 2.16 +H79 CAM CAL H15 119.077 1.50 +H79 CAL CAM CAO 126.191 3.00 +H79 CAL CAM H16 117.755 1.52 +H79 CAO CAM H16 116.054 1.61 +H79 CAM CAO CAN 126.159 3.00 +H79 CAM CAO CAP 126.159 3.00 +H79 CAN CAO CAP 107.682 2.33 +H79 CAO CAN CAR 108.153 1.50 +H79 CAO CAN HAN 125.505 3.00 +H79 CAR CAN HAN 126.343 2.30 +H79 CAO CAP CAQ 108.153 1.50 +H79 CAO CAP HAP 125.505 3.00 +H79 CAQ CAP HAP 126.343 2.30 +H79 CAP CAQ CAR 108.006 1.50 +H79 CAP CAQ HAQ 125.997 2.30 +H79 CAR CAQ HAQ 125.997 2.30 +H79 CAQ CAR CAN 108.006 1.50 +H79 CAQ CAR HAR 125.997 2.30 +H79 CAN CAR HAR 125.997 2.30 +H79 CBA CBE CBD 108.000 1.50 +H79 CBA CBE HBE 126.000 2.30 +H79 CBD CBE HBE 126.000 2.30 +H79 CBE CBA CBB 108.000 1.50 +H79 CBE CBA HBA 126.000 2.30 +H79 CBB CBA HBA 126.000 2.30 +H79 CBE CBD CBC 108.000 1.50 +H79 CBE CBD HBD 126.000 2.30 +H79 CBC CBD HBD 126.000 2.30 +H79 CBD CBC CBB 108.000 1.50 +H79 CBD CBC HBC 126.000 2.30 +H79 CBB CBC HBC 126.000 2.30 +H79 CBA CBB CBC 108.000 1.50 +H79 CBA CBB HBB 126.000 2.30 +H79 CBC CBB HBB 126.000 2.30 +H79 CAO FE CAN 40.585 0.788 +H79 CAO FE CAP 40.585 0.788 +H79 CAO FE CAQ 68.266 0.879 +H79 CAO FE CAR 68.266 0.879 +H79 CAO FE CBE 123.305 5.701 +H79 CAO FE CBA 158.833 7.489 +H79 CAO FE CBD 108.238 2.637 +H79 CAO FE CBC 123.305 5.701 +H79 CAO FE CBB 158.833 7.489 +H79 CAN FE CAP 68.266 0.879 +H79 CAN FE CAQ 68.266 0.879 +H79 CAN FE CAR 40.585 0.788 +H79 CAN FE CBE 108.238 2.637 +H79 CAN FE CBA 123.305 5.701 +H79 CAN FE CBD 123.305 5.701 +H79 CAN FE CBC 158.833 7.489 +H79 CAN FE CBB 158.833 7.489 +H79 CAP FE CAQ 40.585 0.788 +H79 CAP FE CAR 68.266 0.879 +H79 CAP FE CBE 158.833 7.489 +H79 CAP FE CBA 158.833 7.489 +H79 CAP FE CBD 123.305 5.701 +H79 CAP FE CBC 108.238 2.637 +H79 CAP FE CBB 123.305 5.701 +H79 CAQ FE CAR 40.585 0.788 +H79 CAQ FE CBE 158.833 7.489 +H79 CAQ FE CBA 123.305 5.701 +H79 CAQ FE CBD 158.833 7.489 +H79 CAQ FE CBC 123.305 5.701 +H79 CAQ FE CBB 108.238 2.637 +H79 CAR FE CBE 123.305 5.701 +H79 CAR FE CBA 108.238 2.637 +H79 CAR FE CBD 158.833 7.489 +H79 CAR FE CBC 158.833 7.489 +H79 CAR FE CBB 123.305 5.701 +H79 CBE FE CBA 40.585 0.788 +H79 CBE FE CBD 40.585 0.788 +H79 CBE FE CBC 68.266 0.879 +H79 CBE FE CBB 68.266 0.879 +H79 CBA FE CBD 68.266 0.879 +H79 CBA FE CBC 68.266 0.879 +H79 CBA FE CBB 40.585 0.788 +H79 CBD FE CBC 40.585 0.788 +H79 CBD FE CBB 68.266 0.879 +H79 CBC FE CBB 40.585 0.788 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +H79 sp3_sp3_31 CAC CAB OAT H1 180.000 10.0 3 +H79 sp2_sp2_1 CAK NAH NAI NAJ 180.000 20.0 2 +H79 sp2_sp2_2 CAE CAG NAH CAK 180.000 20.0 2 +H79 sp2_sp3_8 NAI NAH CAK CAL -90.000 10.0 6 +H79 sp2_sp3_14 CAM CAL CAK NAH 120.000 20.0 6 +H79 sp2_sp2_42 CAK CAL CAM CAO 180.000 5.0 2 +H79 sp2_sp2_45 H15 CAL CAM H16 180.000 5.0 2 +H79 sp2_sp2_46 CAL CAM CAO CAN 180.000 5.0 2 +H79 sp2_sp2_49 H16 CAM CAO CAP 180.000 5.0 2 +H79 const_sp2_sp2_6 CAR CAN CAO CAP 0.000 0.0 1 +H79 const_sp2_sp2_9 HAN CAN CAO CAM 0.000 0.0 1 +H79 const_50 CAN CAO CAP CAQ 0.000 0.0 1 +H79 const_53 CAM CAO CAP HAP 0.000 0.0 1 +H79 const_10 CAO CAN CAR CAQ 0.000 0.0 1 +H79 const_13 HAN CAN CAR HAR 0.000 0.0 1 +H79 const_18 CAO CAP CAQ CAR 0.000 0.0 1 +H79 const_21 HAP CAP CAQ HAQ 0.000 0.0 1 +H79 const_14 CAP CAQ CAR CAN 0.000 0.0 1 +H79 const_17 HAQ CAQ CAR HAR 0.000 0.0 1 +H79 sp3_sp3_5 OAT CAB CAC OAS 60.000 10.0 3 +H79 sp3_sp3_38 CAF CAA CAB OAT 180.000 10.0 3 +H79 const_22 CBB CBA CBE CBD 0.000 0.0 1 +H79 const_25 HBA CBA CBE HBE 0.000 0.0 1 +H79 const_54 CBC CBD CBE CBA 0.000 0.0 1 +H79 const_57 HBD CBD CBE HBE 0.000 0.0 1 +H79 const_26 CBE CBA CBB CBC 0.000 0.0 1 +H79 const_29 HBA CBA CBB HBB 0.000 0.0 1 +H79 const_34 CBB CBC CBD CBE 0.000 0.0 1 +H79 const_37 HBC CBC CBD HBD 0.000 0.0 1 +H79 const_30 CBA CBB CBC CBD 0.000 0.0 1 +H79 const_33 HBB CBB CBC HBC 0.000 0.0 1 +H79 sp3_sp3_43 CAB CAC OAS H4 180.000 10.0 3 +H79 sp3_sp3_13 OAS CAC CAD NAU 180.000 10.0 3 +H79 sp3_sp3_19 CAC CAD NAU CAA 60.000 10.0 3 +H79 sp2_sp3_1 NAJ CAE CAD CAC 150.000 20.0 6 +H79 sp3_sp3_27 CAF CAA NAU CAD 180.000 10.0 3 +H79 sp3_sp3_46 CAB CAA CAF H9 180.000 10.0 3 +H79 const_38 NAJ CAE CAG NAH 0.000 0.0 1 +H79 const_41 CAD CAE CAG H12 0.000 0.0 1 +H79 const_sp2_sp2_1 CAG CAE NAJ NAI 0.000 0.0 1 +H79 const_sp2_sp2_3 NAH NAI NAJ CAE 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +H79 chir_1 CAB OAT CAC CAA negative +H79 chir_2 CAC OAS CAB CAD positive +H79 chir_3 CAD NAU CAC CAE positive +H79 chir_4 CAA NAU CAB CAF positive +H79 chir_5 NAU CAD CAA H6 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H79 plan-1 CAD 0.020 +H79 plan-1 CAE 0.020 +H79 plan-1 CAG 0.020 +H79 plan-1 CAK 0.020 +H79 plan-1 H12 0.020 +H79 plan-1 NAH 0.020 +H79 plan-1 NAI 0.020 +H79 plan-1 NAJ 0.020 +H79 plan-2 CAM 0.020 +H79 plan-2 CAN 0.020 +H79 plan-2 CAO 0.020 +H79 plan-2 CAP 0.020 +H79 plan-2 CAQ 0.020 +H79 plan-2 CAR 0.020 +H79 plan-2 HAN 0.020 +H79 plan-2 HAP 0.020 +H79 plan-2 HAQ 0.020 +H79 plan-2 HAR 0.020 +H79 plan-3 CBA 0.020 +H79 plan-3 CBB 0.020 +H79 plan-3 CBC 0.020 +H79 plan-3 CBD 0.020 +H79 plan-3 CBE 0.020 +H79 plan-3 HBA 0.020 +H79 plan-3 HBB 0.020 +H79 plan-3 HBC 0.020 +H79 plan-3 HBD 0.020 +H79 plan-3 HBE 0.020 +H79 plan-4 CAK 0.020 +H79 plan-4 CAL 0.020 +H79 plan-4 CAM 0.020 +H79 plan-4 H15 0.020 +H79 plan-5 CAL 0.020 +H79 plan-5 CAM 0.020 +H79 plan-5 CAO 0.020 +H79 plan-5 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H79 ring-1 CAE YES +H79 ring-1 NAJ YES +H79 ring-1 NAI YES +H79 ring-1 NAH YES +H79 ring-1 CAG YES +H79 ring-2 CAO YES +H79 ring-2 CAN YES +H79 ring-2 CAP YES +H79 ring-2 CAQ YES +H79 ring-2 CAR YES +H79 ring-3 CAB NO +H79 ring-3 CAC NO +H79 ring-3 CAD NO +H79 ring-3 NAU NO +H79 ring-3 CAA NO +H79 ring-4 CBE YES +H79 ring-4 CBA YES +H79 ring-4 CBD YES +H79 ring-4 CBC YES +H79 ring-4 CBB YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H79 acedrg 290 "dictionary generator" +H79 acedrg_database 12 "data source" +H79 rdkit 2019.09.1 "Chemoinformatics tool" +H79 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +H79 servalcat 0.4.62 'optimization tool' diff --git a/h/HAS.cif b/h/HAS.cif index 06e5565d17..b17cc0ba59 100644 --- a/h/HAS.cif +++ b/h/HAS.cif @@ -7,145 +7,147 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HAS HAS 'HEME-AS ' NON-POLYMER 127 65 . +HAS HAS HEME-AS NON-POLYMER 126 64 . data_comp_HAS + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HAS O2D O OC -0.500 0.000 0.000 0.000 -HAS CGD C C 0.000 0.349 -0.104 -1.197 -HAS O1D O OC -0.500 0.055 0.752 -2.060 -HAS CBD C CH2 0.000 1.153 -1.316 -1.619 -HAS HBD1 H H 0.000 1.342 -1.238 -2.691 -HAS HBD2 H H 0.000 0.551 -2.205 -1.420 -HAS CAD C CH2 0.000 2.479 -1.421 -0.874 -HAS HAD1 H H 0.000 2.264 -1.424 0.197 -HAS HAD2 H H 0.000 3.074 -0.539 -1.121 -HAS C3D C CR5 0.000 3.255 -2.677 -1.240 -HAS C2D C CR5 0.000 4.287 -2.766 -2.099 -HAS CMD C C1 0.000 4.871 -1.660 -2.854 -HAS HMD H H 0.000 4.222 -0.841 -3.114 -HAS OMD O O 0.000 6.026 -1.590 -3.213 -HAS C1D C CR5 0.000 4.693 -4.153 -2.109 -HAS CHB C C1 0.000 5.705 -4.664 -2.892 -HAS HHB H H 0.000 6.222 -3.979 -3.542 -HAS C4D C CR5 0.000 3.034 -4.000 -0.721 -HAS CHA C C1 0.000 2.094 -4.296 0.237 -HAS HHA H H 0.000 1.440 -3.500 0.552 -HAS ND N NR5 0.000 3.923 -4.906 -1.250 -HAS FE FE FE 0.000 4.083 -6.820 -0.832 -HAS NC N NR5 0.000 4.413 -8.666 -0.247 -HAS C4C C CR5 0.000 3.753 -9.377 0.732 -HAS CHD C C1 0.000 2.730 -8.867 1.509 -HAS HHD H H 0.000 2.293 -9.522 2.244 -HAS C3C C CR5 0.000 4.270 -10.723 0.846 -HAS CAC C C1 0.000 3.810 -11.707 1.707 -HAS HAC H H 0.000 2.816 -11.609 2.109 -HAS CBC C C2 0.000 4.570 -12.823 2.083 -HAS HBC2 H H 0.000 4.174 -13.580 2.767 -HAS HBC1 H H 0.000 5.585 -12.976 1.706 -HAS C2C C CR5 0.000 5.260 -10.828 -0.068 -HAS CMC C CH3 0.000 6.172 -12.022 -0.301 -HAS HMC3 H H 0.000 6.094 -12.338 -1.310 -HAS HMC2 H H 0.000 7.175 -11.749 -0.096 -HAS HMC1 H H 0.000 5.887 -12.818 0.338 -HAS C1C C CR5 0.000 5.332 -9.561 -0.748 -HAS CHC C C1 0.000 6.202 -9.293 -1.781 -HAS HHC H H 0.000 6.848 -10.092 -2.104 -HAS NA N NR5 0.000 2.666 -6.642 0.519 -HAS C4A C CR5 0.000 2.224 -7.587 1.418 -HAS C3A C CR5 0.000 1.200 -7.042 2.292 -HAS CMA C CH3 0.000 0.524 -7.744 3.461 -HAS HMA3 H H 0.000 0.754 -7.237 4.363 -HAS HMA2 H H 0.000 -0.526 -7.744 3.318 -HAS HMA1 H H 0.000 0.869 -8.745 3.524 -HAS C2A C CR5 0.000 1.007 -5.765 1.909 -HAS CAA C CH2 0.000 0.010 -4.770 2.490 -HAS HAA1 H H 0.000 -0.917 -5.314 2.682 -HAS HAA2 H H 0.000 -0.168 -4.007 1.729 -HAS CBA C CH2 0.000 0.489 -4.103 3.782 -HAS HBA1 H H 0.000 1.418 -3.572 3.565 -HAS HBA2 H H 0.000 0.681 -4.887 4.518 -HAS CGA C C 0.000 -0.534 -3.129 4.335 -HAS O2A O OC -0.500 -0.473 -1.924 4.004 -HAS O1A O OC -0.500 -1.433 -3.571 5.084 -HAS C1A C CR5 0.000 1.922 -5.523 0.822 -HAS NB N NR5 0.000 5.572 -6.967 -2.113 -HAS C4B C CR5 0.000 6.313 -8.087 -2.435 -HAS C3B C CR5 0.000 7.290 -7.796 -3.473 -HAS C2B C CR5 0.000 7.168 -6.488 -3.751 -HAS CMB C CH3 0.000 8.017 -5.710 -4.743 -HAS HMB3 H H 0.000 7.393 -5.278 -5.483 -HAS HMB2 H H 0.000 8.543 -4.942 -4.237 -HAS HMB1 H H 0.000 8.711 -6.363 -5.208 -HAS C1B C CR5 0.000 6.108 -5.977 -2.910 -HAS C11 C CH1 0.000 8.230 -8.753 -4.196 -HAS H11 H H 0.000 8.824 -8.157 -4.904 -HAS O11 O OH1 0.000 9.143 -9.364 -3.280 -HAS HO1 H H 0.000 9.727 -9.965 -3.761 -HAS C12 C CH2 0.000 7.486 -9.825 -5.010 -HAS H121 H H 0.000 6.716 -9.307 -5.586 -HAS H122 H H 0.000 7.012 -10.495 -4.290 -HAS C13 C CH2 0.000 8.371 -10.634 -5.954 -HAS H131 H H 0.000 9.205 -11.019 -5.364 -HAS H132 H H 0.000 8.750 -9.945 -6.712 -HAS C14 C C1 0.000 7.643 -11.801 -6.639 -HAS H14 H H 0.000 6.723 -12.153 -6.203 -HAS C15 C C 0.000 8.111 -12.434 -7.800 -HAS C26 C CH3 0.000 9.384 -12.001 -8.507 -HAS H263 H H 0.000 9.295 -10.991 -8.817 -HAS H262 H H 0.000 10.209 -12.093 -7.847 -HAS H261 H H 0.000 9.547 -12.614 -9.357 -HAS C16 C CH2 0.000 7.327 -13.583 -8.415 -HAS H161 H H 0.000 7.154 -13.349 -9.467 -HAS H162 H H 0.000 6.369 -13.654 -7.896 -HAS C17 C CH2 0.000 8.068 -14.910 -8.302 -HAS H171 H H 0.000 8.431 -15.011 -7.277 -HAS H172 H H 0.000 8.918 -14.884 -8.987 -HAS C18 C C1 0.000 7.170 -16.102 -8.646 -HAS H18 H H 0.000 6.305 -15.927 -9.264 -HAS C19 C C 0.000 7.412 -17.405 -8.201 -HAS C27 C CH3 0.000 8.582 -17.737 -7.286 -HAS H273 H H 0.000 9.494 -17.478 -7.763 -HAS H272 H H 0.000 8.495 -17.192 -6.381 -HAS H271 H H 0.000 8.584 -18.775 -7.070 -HAS C20 C CH2 0.000 6.467 -18.532 -8.584 -HAS H201 H H 0.000 5.622 -18.098 -9.123 -HAS H202 H H 0.000 6.109 -19.001 -7.665 -HAS C21 C CH2 0.000 7.149 -19.580 -9.460 -HAS H211 H H 0.000 8.144 -19.766 -9.052 -HAS H212 H H 0.000 7.240 -19.170 -10.468 -HAS C22 C C1 0.000 6.363 -20.895 -9.512 -HAS H22 H H 0.000 5.287 -20.861 -9.469 -HAS C23 C C 0.000 6.998 -22.138 -9.613 -HAS C25 C CH3 0.000 8.513 -22.266 -9.652 -HAS H253 H H 0.000 8.894 -21.739 -10.490 -HAS H252 H H 0.000 8.929 -21.860 -8.765 -HAS H251 H H 0.000 8.784 -23.289 -9.730 -HAS C24 C CH2 0.000 6.178 -23.417 -9.638 -HAS H241 H H 0.000 5.289 -23.246 -9.027 -HAS H242 H H 0.000 6.785 -24.203 -9.184 -HAS C28 C CH2 0.000 5.761 -23.839 -11.031 -HAS H281 H H 0.000 6.662 -24.101 -11.590 -HAS H282 H H 0.000 5.271 -22.989 -11.511 -HAS C29 C C1 0.000 4.804 -25.038 -11.010 -HAS H29 H H 0.000 4.539 -25.458 -10.055 -HAS C30 C C 0.000 4.254 -25.617 -12.161 -HAS C32 C CH3 0.000 4.575 -25.096 -13.552 -HAS H323 H H 0.000 4.274 -24.082 -13.632 -HAS H322 H H 0.000 5.618 -25.167 -13.728 -HAS H321 H H 0.000 4.058 -25.672 -14.277 -HAS C31 C CH3 0.000 3.308 -26.802 -12.069 -HAS H313 H H 0.000 3.799 -27.616 -11.599 -HAS H312 H H 0.000 2.453 -26.534 -11.500 -HAS H311 H H 0.000 3.003 -27.092 -13.042 +HAS FE FE FE FE 2.00 87.801 26.348 0.570 +HAS CHA CHA C C1 0 84.647 27.081 1.241 +HAS CHB CHB C C1 0 88.013 28.780 -1.755 +HAS CHC CHC C C1 0 90.428 24.784 -0.660 +HAS CHD CHD C C1 0 88.225 24.951 3.609 +HAS NA NA N NRD5 -1 86.626 26.082 2.204 +HAS C1A C1A C CR5 0 85.295 26.346 2.239 +HAS C2A C2A C CR5 0 84.762 25.830 3.403 +HAS C3A C3A C CR5 0 85.783 25.231 4.082 +HAS C4A C4A C CR5 0 86.929 25.414 3.347 +HAS CMA CMA C CH3 0 85.651 24.525 5.406 +HAS OMD OMD O O 0 86.372 31.319 -2.659 +HAS CAA CAA C CH2 0 83.320 25.914 3.837 +HAS CBA CBA C CH2 0 82.978 27.177 4.621 +HAS CGA CGA C C 0 81.532 27.249 5.105 +HAS O1A O1A O O 0 81.237 26.645 6.158 +HAS O2A O2A O OC -1 80.718 27.908 4.425 +HAS NB NB N NRD5 0 89.042 26.732 -0.995 +HAS C1B C1B C CR5 0 89.009 27.794 -1.843 +HAS C2B C2B C CR5 0 90.044 27.689 -2.741 +HAS C3B C3B C CR5 0 90.748 26.535 -2.446 +HAS C4B C4B C CR5 0 90.085 25.944 -1.364 +HAS CMB CMB C CH3 0 90.385 28.634 -3.864 +HAS NC NC N NRD5 -1 89.128 25.040 1.352 +HAS C1C C1C C CR5 0 90.189 24.521 0.691 +HAS C2C C2C C CR5 0 90.999 23.823 1.580 +HAS C3C C3C C CR5 0 90.369 23.836 2.843 +HAS C4C C4C C CR5 0 89.240 24.636 2.679 +HAS CMC CMC C CH3 0 92.290 23.117 1.265 +HAS CAC CAC C C1 0 90.936 23.206 4.060 +HAS CBC CBC C C2 0 90.858 23.540 5.326 +HAS ND ND N NRD5 0 86.501 27.707 -0.169 +HAS C1D C1D C CR5 0 86.785 28.738 -1.057 +HAS C2D C2D C CR5 0 85.709 29.621 -1.127 +HAS C3D C3D C CR5 0 84.736 29.088 -0.236 +HAS C4D C4D C CR5 0 85.243 27.915 0.292 +HAS CMD CMD C C1 0 85.551 30.835 -1.909 +HAS CAD CAD C CH2 0 83.385 29.677 0.063 +HAS CBD CBD C CH2 0 82.265 29.192 -0.852 +HAS CGD CGD C C 0 80.883 29.732 -0.495 +HAS O1D O1D O O 0 80.447 30.704 -1.147 +HAS O2D O2D O OC -1 80.258 29.176 0.433 +HAS C11 C11 C CH1 0 91.982 26.022 -3.166 +HAS O11 O11 O OH1 0 92.988 25.721 -2.183 +HAS C12 C12 C CH2 0 91.672 24.816 -4.077 +HAS C13 C13 C CH2 0 92.743 24.468 -5.123 +HAS C14 C14 C C1 0 92.717 23.057 -5.651 +HAS C15 C15 C C 0 93.570 22.423 -6.476 +HAS C16 C16 C CH2 0 93.277 21.003 -6.926 +HAS C17 C17 C CH2 0 93.673 19.913 -5.909 +HAS C18 C18 C C1 0 93.059 18.557 -6.163 +HAS C19 C19 C C 0 93.222 17.396 -5.504 +HAS C20 C20 C CH2 0 92.794 16.090 -6.148 +HAS C21 C21 C CH2 0 93.731 15.616 -7.274 +HAS C22 C22 C C1 0 93.581 14.156 -7.627 +HAS C23 C23 C C 0 94.390 13.105 -7.405 +HAS C24 C24 C CH2 0 94.176 11.809 -8.167 +HAS C25 C25 C CH3 0 95.573 13.085 -6.459 +HAS C26 C26 C CH3 0 94.841 23.019 -7.044 +HAS C27 C27 C CH3 0 93.862 17.248 -4.140 +HAS C28 C28 C CH2 0 94.700 11.834 -9.621 +HAS C29 C29 C C1 0 94.981 10.483 -10.239 +HAS C30 C30 C C 0 95.052 10.098 -11.520 +HAS C31 C31 C CH3 0 95.630 8.740 -11.892 +HAS C32 C32 C CH3 0 94.630 10.919 -12.734 +HAS HHA HHA H H 0 83.704 27.133 1.302 +HAS HHB HHB H H 0 88.140 29.549 -2.289 +HAS HHC HHC H H 0 91.030 24.200 -1.098 +HAS HHD HHD H H 0 88.401 24.701 4.503 +HAS HMA1 HMA1 H H 0 86.458 24.023 5.601 +HAS HMA2 HMA2 H H 0 84.901 23.909 5.376 +HAS HMA3 HMA3 H H 0 85.502 25.178 6.109 +HAS HAA1 HAA1 H H 0 83.091 25.131 4.384 +HAS HAA2 HAA2 H H 0 82.741 25.872 3.044 +HAS HBA1 HBA1 H H 0 83.157 27.961 4.052 +HAS HBA2 HBA2 H H 0 83.574 27.237 5.402 +HAS HMB1 HMB1 H H 0 91.301 28.941 -3.766 +HAS HMB2 HMB2 H H 0 89.792 29.401 -3.855 +HAS HMB3 HMB3 H H 0 90.293 28.173 -4.714 +HAS HMC1 HMC1 H H 0 92.927 23.259 1.984 +HAS HMC2 HMC2 H H 0 92.667 23.461 0.441 +HAS HMC3 HMC3 H H 0 92.124 22.165 1.169 +HAS HAC HAC H H 0 91.524 22.482 3.911 +HAS HBC1 HBC1 H H 0 91.304 23.022 5.976 +HAS HBC2 HBC2 H H 0 90.350 24.288 5.590 +HAS HMD HMD H H 0 84.734 31.296 -1.828 +HAS HAD1 HAD1 H H 0 83.435 30.656 0.005 +HAS HAD2 HAD2 H H 0 83.140 29.470 0.992 +HAS HBD1 HBD1 H H 0 82.234 28.208 -0.821 +HAS HBD2 HBD2 H H 0 82.475 29.453 -1.778 +HAS H11 H11 H H 0 92.345 26.741 -3.749 +HAS HO1 HO1 H H 0 93.761 25.678 -2.544 +HAS H121 H121 H H 0 90.829 24.990 -4.547 +HAS H122 H122 H H 0 91.524 24.031 -3.509 +HAS H131 H131 H H 0 93.630 24.641 -4.736 +HAS H132 H132 H H 0 92.651 25.088 -5.878 +HAS H14 H14 H H 0 91.968 22.546 -5.356 +HAS H161 H161 H H 0 93.745 20.827 -7.769 +HAS H162 H162 H H 0 92.317 20.926 -7.108 +HAS H171 H171 H H 0 93.421 20.212 -5.012 +HAS H172 H172 H H 0 94.647 19.823 -5.907 +HAS H18 H18 H H 0 92.520 18.515 -6.948 +HAS H201 H201 H H 0 91.895 16.204 -6.520 +HAS H202 H202 H H 0 92.740 15.390 -5.464 +HAS H211 H211 H H 0 94.656 15.799 -7.019 +HAS H212 H212 H H 0 93.559 16.152 -8.073 +HAS H22 H22 H H 0 92.802 13.981 -8.145 +HAS H241 H241 H H 0 93.216 11.613 -8.187 +HAS H242 H242 H H 0 94.611 11.073 -7.686 +HAS H251 H251 H H 0 95.592 13.890 -5.922 +HAS H252 H252 H H 0 96.396 13.025 -6.968 +HAS H253 H253 H H 0 95.508 12.319 -5.867 +HAS H261 H261 H H 0 95.161 23.735 -6.477 +HAS H262 H262 H H 0 94.666 23.370 -7.930 +HAS H263 H263 H H 0 95.531 22.339 -7.101 +HAS H271 H271 H H 0 93.980 18.113 -3.723 +HAS H272 H272 H H 0 94.726 16.819 -4.233 +HAS H273 H273 H H 0 93.296 16.704 -3.568 +HAS H281 H281 H H 0 95.519 12.369 -9.651 +HAS H282 H282 H H 0 94.049 12.310 -10.172 +HAS H29 H29 H H 0 95.190 9.814 -9.594 +HAS H311 H311 H H 0 95.903 8.258 -11.096 +HAS H312 H312 H H 0 96.404 8.859 -12.465 +HAS H313 H313 H H 0 94.962 8.217 -12.362 +HAS H321 H321 H H 0 94.120 11.693 -12.458 +HAS H322 H322 H H 0 94.078 10.379 -13.323 +HAS H323 H323 H H 0 95.417 11.214 -13.217 loop_ _chem_comp_tree.comp_id @@ -153,285 +155,417 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HAS O2D n/a CGD START -HAS CGD O2D CBD . -HAS O1D CGD . . -HAS CBD CGD CAD . -HAS HBD1 CBD . . -HAS HBD2 CBD . . -HAS CAD CBD C3D . -HAS HAD1 CAD . . -HAS HAD2 CAD . . -HAS C3D CAD C4D . -HAS C2D C3D C1D . -HAS CMD C2D OMD . -HAS HMD CMD . . -HAS OMD CMD . . -HAS C1D C2D CHB . -HAS CHB C1D HHB . -HAS HHB CHB . . -HAS C4D C3D ND . -HAS CHA C4D HHA . -HAS HHA CHA . . -HAS ND C4D FE . -HAS FE ND NB . -HAS NC FE C4C . -HAS C4C NC C3C . -HAS CHD C4C HHD . -HAS HHD CHD . . -HAS C3C C4C C2C . -HAS CAC C3C CBC . -HAS HAC CAC . . -HAS CBC CAC HBC1 . -HAS HBC2 CBC . . -HAS HBC1 CBC . . -HAS C2C C3C C1C . -HAS CMC C2C HMC1 . -HAS HMC3 CMC . . -HAS HMC2 CMC . . -HAS HMC1 CMC . . -HAS C1C C2C CHC . -HAS CHC C1C HHC . -HAS HHC CHC . . -HAS NA FE C4A . -HAS C4A NA C3A . -HAS C3A C4A C2A . -HAS CMA C3A HMA1 . -HAS HMA3 CMA . . -HAS HMA2 CMA . . -HAS HMA1 CMA . . -HAS C2A C3A C1A . -HAS CAA C2A CBA . -HAS HAA1 CAA . . -HAS HAA2 CAA . . -HAS CBA CAA CGA . -HAS HBA1 CBA . . -HAS HBA2 CBA . . -HAS CGA CBA O1A . -HAS O2A CGA . . -HAS O1A CGA . . -HAS C1A C2A . . -HAS NB FE C4B . -HAS C4B NB C3B . -HAS C3B C4B C11 . -HAS C2B C3B C1B . -HAS CMB C2B HMB1 . -HAS HMB3 CMB . . -HAS HMB2 CMB . . -HAS HMB1 CMB . . -HAS C1B C2B . . -HAS C11 C3B C12 . -HAS H11 C11 . . -HAS O11 C11 HO1 . -HAS HO1 O11 . . -HAS C12 C11 C13 . -HAS H121 C12 . . -HAS H122 C12 . . -HAS C13 C12 C14 . -HAS H131 C13 . . -HAS H132 C13 . . -HAS C14 C13 C15 . -HAS H14 C14 . . -HAS C15 C14 C16 . -HAS C26 C15 H261 . -HAS H263 C26 . . -HAS H262 C26 . . -HAS H261 C26 . . -HAS C16 C15 C17 . -HAS H161 C16 . . -HAS H162 C16 . . -HAS C17 C16 C18 . -HAS H171 C17 . . -HAS H172 C17 . . -HAS C18 C17 C19 . -HAS H18 C18 . . -HAS C19 C18 C20 . -HAS C27 C19 H271 . -HAS H273 C27 . . -HAS H272 C27 . . -HAS H271 C27 . . -HAS C20 C19 C21 . -HAS H201 C20 . . -HAS H202 C20 . . -HAS C21 C20 C22 . -HAS H211 C21 . . -HAS H212 C21 . . -HAS C22 C21 C23 . -HAS H22 C22 . . -HAS C23 C22 C24 . -HAS C25 C23 H251 . -HAS H253 C25 . . -HAS H252 C25 . . -HAS H251 C25 . . -HAS C24 C23 C28 . -HAS H241 C24 . . -HAS H242 C24 . . -HAS C28 C24 C29 . -HAS H281 C28 . . -HAS H282 C28 . . -HAS C29 C28 C30 . -HAS H29 C29 . . -HAS C30 C29 C31 . -HAS C32 C30 H321 . -HAS H323 C32 . . -HAS H322 C32 . . -HAS H321 C32 . . -HAS C31 C30 H311 . -HAS H313 C31 . . -HAS H312 C31 . . -HAS H311 C31 . END -HAS CHA C1A . ADD -HAS CHB C1B . ADD -HAS CHC C4B . ADD -HAS CHD C4A . ADD -HAS NA C1A . ADD -HAS NB C1B . ADD -HAS NC C1C . ADD -HAS ND C1D . ADD +HAS O2D n/a CGD START +HAS CGD O2D CBD . +HAS O1D CGD . . +HAS CBD CGD CAD . +HAS HBD1 CBD . . +HAS HBD2 CBD . . +HAS CAD CBD C3D . +HAS HAD1 CAD . . +HAS HAD2 CAD . . +HAS C3D CAD C4D . +HAS C2D C3D C1D . +HAS CMD C2D OMD . +HAS HMD CMD . . +HAS OMD CMD . . +HAS C1D C2D CHB . +HAS CHB C1D HHB . +HAS HHB CHB . . +HAS C4D C3D ND . +HAS CHA C4D HHA . +HAS HHA CHA . . +HAS ND C4D FE . +HAS FE ND NB . +HAS NC FE C4C . +HAS C4C NC C3C . +HAS CHD C4C HHD . +HAS HHD CHD . . +HAS C3C C4C C2C . +HAS CAC C3C CBC . +HAS HAC CAC . . +HAS CBC CAC HBC1 . +HAS HBC2 CBC . . +HAS HBC1 CBC . . +HAS C2C C3C C1C . +HAS CMC C2C HMC1 . +HAS HMC3 CMC . . +HAS HMC2 CMC . . +HAS HMC1 CMC . . +HAS C1C C2C CHC . +HAS CHC C1C HHC . +HAS HHC CHC . . +HAS NA FE C4A . +HAS C4A NA C3A . +HAS C3A C4A C2A . +HAS CMA C3A HMA1 . +HAS HMA3 CMA . . +HAS HMA2 CMA . . +HAS HMA1 CMA . . +HAS C2A C3A C1A . +HAS CAA C2A CBA . +HAS HAA1 CAA . . +HAS HAA2 CAA . . +HAS CBA CAA CGA . +HAS HBA1 CBA . . +HAS HBA2 CBA . . +HAS CGA CBA O1A . +HAS O2A CGA . . +HAS O1A CGA . . +HAS C1A C2A . . +HAS NB FE C4B . +HAS C4B NB C3B . +HAS C3B C4B C11 . +HAS C2B C3B C1B . +HAS CMB C2B HMB1 . +HAS HMB3 CMB . . +HAS HMB2 CMB . . +HAS HMB1 CMB . . +HAS C1B C2B . . +HAS C11 C3B C12 . +HAS H11 C11 . . +HAS O11 C11 HO1 . +HAS HO1 O11 . . +HAS C12 C11 C13 . +HAS H121 C12 . . +HAS H122 C12 . . +HAS C13 C12 C14 . +HAS H131 C13 . . +HAS H132 C13 . . +HAS C14 C13 C15 . +HAS H14 C14 . . +HAS C15 C14 C16 . +HAS C26 C15 H261 . +HAS H263 C26 . . +HAS H262 C26 . . +HAS H261 C26 . . +HAS C16 C15 C17 . +HAS H161 C16 . . +HAS H162 C16 . . +HAS C17 C16 C18 . +HAS H171 C17 . . +HAS H172 C17 . . +HAS C18 C17 C19 . +HAS H18 C18 . . +HAS C19 C18 C20 . +HAS C27 C19 H271 . +HAS H273 C27 . . +HAS H272 C27 . . +HAS H271 C27 . . +HAS C20 C19 C21 . +HAS H201 C20 . . +HAS H202 C20 . . +HAS C21 C20 C22 . +HAS H211 C21 . . +HAS H212 C21 . . +HAS C22 C21 C23 . +HAS H22 C22 . . +HAS C23 C22 C24 . +HAS C25 C23 H251 . +HAS H253 C25 . . +HAS H252 C25 . . +HAS H251 C25 . . +HAS C24 C23 C28 . +HAS H241 C24 . . +HAS H242 C24 . . +HAS C28 C24 C29 . +HAS H281 C28 . . +HAS H282 C28 . . +HAS C29 C28 C30 . +HAS H29 C29 . . +HAS C30 C29 C31 . +HAS C32 C30 H321 . +HAS H323 C32 . . +HAS H322 C32 . . +HAS H321 C32 . . +HAS C31 C30 H311 . +HAS H313 C31 . . +HAS H312 C31 . . +HAS H311 C31 . END +HAS CHA C1A . ADD +HAS CHB C1B . ADD +HAS CHC C4B . ADD +HAS CHD C4A . ADD +HAS NA C1A . ADD +HAS NB C1B . ADD +HAS NC C1C . ADD +HAS ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HAS CHA C(C[5a]C[5a]N[5a])2(H) +HAS CHB C(C[5a]C[5a]N[5a])2(H) +HAS CHC C(C[5a]C[5a]N[5a])2(H) +HAS CHD C(C[5a]C[5a]N[5a])2(H) +HAS NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HAS C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HAS C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HAS C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS CMA C(C[5a]C[5a]2)(H)3 +HAS OMD O(CC[5a]H) +HAS CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HAS CBA C(CC[5a]HH)(COO)(H)2 +HAS CGA C(CCHH)(O)2 +HAS O1A O(CCO) +HAS O2A O(CCO) +HAS NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HAS C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HAS C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +HAS C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS CMB C(C[5a]C[5a]2)(H)3 +HAS NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HAS C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HAS C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HAS C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HAS C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS CMC C(C[5a]C[5a]2)(H)3 +HAS CAC C(C[5a]C[5a]2)(CHH)(H) +HAS CBC C(CC[5a]H)(H)2 +HAS ND N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HAS C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HAS C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +HAS C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HAS C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HAS CMD C(C[5a]C[5a]2)(H)(O) +HAS CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HAS CBD C(CC[5a]HH)(COO)(H)2 +HAS CGD C(CCHH)(O)2 +HAS O1D O(CCO) +HAS O2D O(CCO) +HAS C11 C(C[5a]C[5a]2)(CCHH)(OH)(H) +HAS O11 O(CC[5a]CH)(H) +HAS C12 C(CC[5a]HO)(CCHH)(H)2 +HAS C13 C(CCHH)(CCH)(H)2 +HAS C14 C(CCHH)(CCC)(H) +HAS C15 C(CCHH)(CH3)(CCH) +HAS C16 C(CCHH)(CCC)(H)2 +HAS C17 C(CCHH)(CCH)(H)2 +HAS C18 C(CCHH)(CCC)(H) +HAS C19 C(CCHH)(CH3)(CCH) +HAS C20 C(CCHH)(CCC)(H)2 +HAS C21 C(CCHH)(CCH)(H)2 +HAS C22 C(CCHH)(CCC)(H) +HAS C23 C(CCHH)(CH3)(CCH) +HAS C24 C(CCHH)(CCC)(H)2 +HAS C25 C(CCC)(H)3 +HAS C26 C(CCC)(H)3 +HAS C27 C(CCC)(H)3 +HAS C28 C(CCHH)(CCH)(H)2 +HAS C29 C(CCHH)(CCC)(H) +HAS C30 C(CH3)2(CCH) +HAS C31 C(CCC)(H)3 +HAS C32 C(CCC)(H)3 +HAS HHA H(CC[5a]2) +HAS HHB H(CC[5a]2) +HAS HHC H(CC[5a]2) +HAS HHD H(CC[5a]2) +HAS HMA1 H(CC[5a]HH) +HAS HMA2 H(CC[5a]HH) +HAS HMA3 H(CC[5a]HH) +HAS HAA1 H(CC[5a]CH) +HAS HAA2 H(CC[5a]CH) +HAS HBA1 H(CCCH) +HAS HBA2 H(CCCH) +HAS HMB1 H(CC[5a]HH) +HAS HMB2 H(CC[5a]HH) +HAS HMB3 H(CC[5a]HH) +HAS HMC1 H(CC[5a]HH) +HAS HMC2 H(CC[5a]HH) +HAS HMC3 H(CC[5a]HH) +HAS HAC H(CC[5a]C) +HAS HBC1 H(CCH) +HAS HBC2 H(CCH) +HAS HMD H(CC[5a]O) +HAS HAD1 H(CC[5a]CH) +HAS HAD2 H(CC[5a]CH) +HAS HBD1 H(CCCH) +HAS HBD2 H(CCCH) +HAS H11 H(CC[5a]CO) +HAS HO1 H(OC) +HAS H121 H(CCCH) +HAS H122 H(CCCH) +HAS H131 H(CCCH) +HAS H132 H(CCCH) +HAS H14 H(CCC) +HAS H161 H(CCCH) +HAS H162 H(CCCH) +HAS H171 H(CCCH) +HAS H172 H(CCCH) +HAS H18 H(CCC) +HAS H201 H(CCCH) +HAS H202 H(CCCH) +HAS H211 H(CCCH) +HAS H212 H(CCCH) +HAS H22 H(CCC) +HAS H241 H(CCCH) +HAS H242 H(CCCH) +HAS H251 H(CCHH) +HAS H252 H(CCHH) +HAS H253 H(CCHH) +HAS H261 H(CCHH) +HAS H262 H(CCHH) +HAS H263 H(CCHH) +HAS H271 H(CCHH) +HAS H272 H(CCHH) +HAS H273 H(CCHH) +HAS H281 H(CCCH) +HAS H282 H(CCCH) +HAS H29 H(CCC) +HAS H311 H(CCHH) +HAS H312 H(CCHH) +HAS H313 H(CCHH) +HAS H321 H(CCHH) +HAS H322 H(CCHH) +HAS H323 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HAS NA FE single 2.090 0.020 2.090 0.020 -HAS NB FE single 2.090 0.020 2.090 0.020 -HAS NC FE single 2.090 0.020 2.090 0.020 -HAS FE ND single 2.090 0.020 2.090 0.020 -HAS CHA C1A double 1.483 0.020 1.483 0.020 -HAS CHA C4D single 1.483 0.020 1.483 0.020 -HAS HHA CHA single 1.082 0.013 0.975 0.010 -HAS CHB C1D double 1.483 0.020 1.483 0.020 -HAS CHB C1B single 1.483 0.020 1.483 0.020 -HAS HHB CHB single 1.082 0.013 0.975 0.010 -HAS CHC C4B double 1.483 0.020 1.483 0.020 -HAS CHC C1C single 1.483 0.020 1.483 0.020 -HAS HHC CHC single 1.082 0.013 0.975 0.010 -HAS CHD C4C single 1.483 0.020 1.483 0.020 -HAS CHD C4A double 1.483 0.020 1.483 0.020 -HAS HHD CHD single 1.082 0.013 0.975 0.010 -HAS NA C1A single 1.337 0.020 1.337 0.020 -HAS C4A NA single 1.337 0.020 1.337 0.020 -HAS C1A C2A single 1.490 0.020 1.490 0.020 -HAS C2A C3A double 1.490 0.020 1.490 0.020 -HAS CAA C2A single 1.510 0.020 1.510 0.020 -HAS C3A C4A single 1.490 0.020 1.490 0.020 -HAS CMA C3A single 1.506 0.020 1.506 0.020 -HAS HMA1 CMA single 1.089 0.010 0.989 0.005 -HAS HMA2 CMA single 1.089 0.010 0.989 0.005 -HAS HMA3 CMA single 1.089 0.010 0.989 0.005 -HAS OMD CMD double 1.220 0.020 1.220 0.020 -HAS CBA CAA single 1.524 0.020 1.524 0.020 -HAS HAA1 CAA single 1.089 0.010 0.989 0.005 -HAS HAA2 CAA single 1.089 0.010 0.989 0.005 -HAS CGA CBA single 1.510 0.020 1.510 0.020 -HAS HBA1 CBA single 1.089 0.010 0.989 0.005 -HAS HBA2 CBA single 1.089 0.010 0.989 0.005 -HAS O1A CGA deloc 1.250 0.020 1.250 0.020 -HAS O2A CGA deloc 1.250 0.020 1.250 0.020 -HAS NB C1B double 1.337 0.020 1.337 0.020 -HAS C4B NB single 1.337 0.020 1.337 0.020 -HAS C1B C2B single 1.490 0.020 1.490 0.020 -HAS C2B C3B double 1.490 0.020 1.490 0.020 -HAS CMB C2B single 1.506 0.020 1.506 0.020 -HAS C3B C4B single 1.490 0.020 1.490 0.020 -HAS C11 C3B single 1.480 0.020 1.480 0.020 -HAS HMB1 CMB single 1.089 0.010 0.989 0.005 -HAS HMB2 CMB single 1.089 0.010 0.989 0.005 -HAS HMB3 CMB single 1.089 0.010 0.989 0.005 -HAS NC C1C single 1.337 0.020 1.337 0.020 -HAS C4C NC single 1.337 0.020 1.337 0.020 -HAS C1C C2C double 1.490 0.020 1.490 0.020 -HAS C2C C3C single 1.490 0.020 1.490 0.020 -HAS CMC C2C single 1.506 0.020 1.506 0.020 -HAS C3C C4C double 1.490 0.020 1.490 0.020 -HAS CAC C3C single 1.483 0.020 1.483 0.020 -HAS HMC1 CMC single 1.089 0.010 0.989 0.005 -HAS HMC2 CMC single 1.089 0.010 0.989 0.005 -HAS HMC3 CMC single 1.089 0.010 0.989 0.005 -HAS CBC CAC double 1.320 0.020 1.320 0.020 -HAS HAC CAC single 1.082 0.013 0.975 0.010 -HAS HBC1 CBC single 1.082 0.013 0.975 0.010 -HAS HBC2 CBC single 1.082 0.013 0.975 0.010 -HAS ND C1D single 1.337 0.020 1.337 0.020 -HAS ND C4D double 1.337 0.020 1.337 0.020 -HAS C1D C2D single 1.490 0.020 1.490 0.020 -HAS C2D C3D double 1.490 0.020 1.490 0.020 -HAS CMD C2D single 1.483 0.020 1.483 0.020 -HAS C4D C3D single 1.490 0.020 1.490 0.020 -HAS C3D CAD single 1.510 0.020 1.510 0.020 -HAS HMD CMD single 1.082 0.013 0.975 0.010 -HAS CAD CBD single 1.524 0.020 1.524 0.020 -HAS HAD1 CAD single 1.089 0.010 0.989 0.005 -HAS HAD2 CAD single 1.089 0.010 0.989 0.005 -HAS CBD CGD single 1.510 0.020 1.510 0.020 -HAS HBD1 CBD single 1.089 0.010 0.989 0.005 -HAS HBD2 CBD single 1.089 0.010 0.989 0.005 -HAS O1D CGD deloc 1.250 0.020 1.250 0.020 -HAS CGD O2D deloc 1.250 0.020 1.250 0.020 -HAS O11 C11 single 1.432 0.020 1.432 0.020 -HAS C12 C11 single 1.524 0.020 1.524 0.020 -HAS H11 C11 single 1.089 0.010 0.989 0.005 -HAS HO1 O11 single 0.970 0.012 0.839 0.014 -HAS C13 C12 single 1.524 0.020 1.524 0.020 -HAS H121 C12 single 1.089 0.010 0.989 0.005 -HAS H122 C12 single 1.089 0.010 0.989 0.005 -HAS C14 C13 single 1.510 0.020 1.510 0.020 -HAS H131 C13 single 1.089 0.010 0.989 0.005 -HAS H132 C13 single 1.089 0.010 0.989 0.005 -HAS C15 C14 double 1.340 0.020 1.340 0.020 -HAS H14 C14 single 1.082 0.013 0.975 0.010 -HAS C16 C15 single 1.510 0.020 1.510 0.020 -HAS C26 C15 single 1.500 0.020 1.500 0.020 -HAS C17 C16 single 1.524 0.020 1.524 0.020 -HAS H161 C16 single 1.089 0.010 0.989 0.005 -HAS H162 C16 single 1.089 0.010 0.989 0.005 -HAS C18 C17 single 1.510 0.020 1.510 0.020 -HAS H171 C17 single 1.089 0.010 0.989 0.005 -HAS H172 C17 single 1.089 0.010 0.989 0.005 -HAS C19 C18 double 1.340 0.020 1.340 0.020 -HAS H18 C18 single 1.082 0.013 0.975 0.010 -HAS C20 C19 single 1.510 0.020 1.510 0.020 -HAS C27 C19 single 1.500 0.020 1.500 0.020 -HAS C21 C20 single 1.524 0.020 1.524 0.020 -HAS H201 C20 single 1.089 0.010 0.989 0.005 -HAS H202 C20 single 1.089 0.010 0.989 0.005 -HAS C22 C21 single 1.510 0.020 1.510 0.020 -HAS H211 C21 single 1.089 0.010 0.989 0.005 -HAS H212 C21 single 1.089 0.010 0.989 0.005 -HAS C23 C22 double 1.340 0.020 1.340 0.020 -HAS H22 C22 single 1.082 0.013 0.975 0.010 -HAS C24 C23 single 1.510 0.020 1.510 0.020 -HAS C25 C23 single 1.500 0.020 1.500 0.020 -HAS C28 C24 single 1.524 0.020 1.524 0.020 -HAS H241 C24 single 1.089 0.010 0.989 0.005 -HAS H242 C24 single 1.089 0.010 0.989 0.005 -HAS H251 C25 single 1.089 0.010 0.989 0.005 -HAS H252 C25 single 1.089 0.010 0.989 0.005 -HAS H253 C25 single 1.089 0.010 0.989 0.005 -HAS H261 C26 single 1.089 0.010 0.989 0.005 -HAS H262 C26 single 1.089 0.010 0.989 0.005 -HAS H263 C26 single 1.089 0.010 0.989 0.005 -HAS H271 C27 single 1.089 0.010 0.989 0.005 -HAS H272 C27 single 1.089 0.010 0.989 0.005 -HAS H273 C27 single 1.089 0.010 0.989 0.005 -HAS C29 C28 single 1.510 0.020 1.510 0.020 -HAS H281 C28 single 1.089 0.010 0.989 0.005 -HAS H282 C28 single 1.089 0.010 0.989 0.005 -HAS C30 C29 double 1.340 0.020 1.340 0.020 -HAS H29 C29 single 1.082 0.013 0.975 0.010 -HAS C31 C30 single 1.500 0.020 1.500 0.020 -HAS C32 C30 single 1.500 0.020 1.500 0.020 -HAS H311 C31 single 1.089 0.010 0.989 0.005 -HAS H312 C31 single 1.089 0.010 0.989 0.005 -HAS H313 C31 single 1.089 0.010 0.989 0.005 -HAS H321 C32 single 1.089 0.010 0.989 0.005 -HAS H322 C32 single 1.089 0.010 0.989 0.005 -HAS H323 C32 single 1.089 0.010 0.989 0.005 +HAS FE NA SING n 1.9 0.06 1.9 0.06 +HAS FE NB SING n 1.9 0.06 1.9 0.06 +HAS FE NC SING n 1.9 0.06 1.9 0.06 +HAS FE ND SING n 1.9 0.06 1.9 0.06 +HAS CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HAS CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HAS CHB C1D DOUBLE n 1.407 0.0200 1.407 0.0200 +HAS CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HAS CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +HAS CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HAS CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HAS CHD C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HAS NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HAS NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HAS C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HAS C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HAS C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HAS C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HAS C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HAS OMD CMD DOUBLE n 1.213 0.0100 1.213 0.0100 +HAS CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HAS CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HAS CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HAS CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HAS NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HAS NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HAS C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HAS C2B C3B DOUBLE y 1.375 0.0200 1.375 0.0200 +HAS C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HAS C3B C4B SINGLE y 1.381 0.0200 1.381 0.0200 +HAS C3B C11 SINGLE n 1.510 0.0100 1.510 0.0100 +HAS NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HAS NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HAS C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HAS C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HAS C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HAS C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HAS C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HAS CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HAS ND C1D SINGLE y 1.388 0.0142 1.388 0.0142 +HAS ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HAS C1D C2D SINGLE y 1.388 0.0111 1.388 0.0111 +HAS C2D C3D DOUBLE y 1.410 0.0200 1.410 0.0200 +HAS C2D CMD SINGLE n 1.443 0.0123 1.443 0.0123 +HAS C3D C4D SINGLE y 1.375 0.0146 1.375 0.0146 +HAS C3D CAD SINGLE n 1.499 0.0100 1.499 0.0100 +HAS CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HAS CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HAS CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HAS CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HAS C11 O11 SINGLE n 1.435 0.0123 1.435 0.0123 +HAS C11 C12 SINGLE n 1.523 0.0200 1.523 0.0200 +HAS C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +HAS C13 C14 SINGLE n 1.501 0.0100 1.501 0.0100 +HAS C14 C15 DOUBLE n 1.334 0.0100 1.334 0.0100 +HAS C15 C16 SINGLE n 1.510 0.0101 1.510 0.0101 +HAS C15 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +HAS C16 C17 SINGLE n 1.530 0.0200 1.530 0.0200 +HAS C17 C18 SINGLE n 1.499 0.0144 1.499 0.0144 +HAS C18 C19 DOUBLE n 1.334 0.0100 1.334 0.0100 +HAS C19 C20 SINGLE n 1.510 0.0101 1.510 0.0101 +HAS C19 C27 SINGLE n 1.506 0.0100 1.506 0.0100 +HAS C20 C21 SINGLE n 1.530 0.0200 1.530 0.0200 +HAS C21 C22 SINGLE n 1.499 0.0144 1.499 0.0144 +HAS C22 C23 DOUBLE n 1.334 0.0100 1.334 0.0100 +HAS C23 C24 SINGLE n 1.510 0.0101 1.510 0.0101 +HAS C23 C25 SINGLE n 1.506 0.0100 1.506 0.0100 +HAS C24 C28 SINGLE n 1.530 0.0200 1.530 0.0200 +HAS C28 C29 SINGLE n 1.499 0.0144 1.499 0.0144 +HAS C29 C30 DOUBLE n 1.327 0.0100 1.327 0.0100 +HAS C30 C31 SINGLE n 1.497 0.0185 1.497 0.0185 +HAS C30 C32 SINGLE n 1.497 0.0185 1.497 0.0185 +HAS CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HAS CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HAS CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HAS CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HAS CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HAS CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HAS CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HAS CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HAS CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HAS CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HAS CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HAS CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HAS CMD HMD SINGLE n 1.085 0.0150 0.944 0.0188 +HAS CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HAS CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HAS CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HAS CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HAS C11 H11 SINGLE n 1.092 0.0100 0.995 0.0100 +HAS O11 HO1 SINGLE n 0.972 0.0180 0.853 0.0200 +HAS C12 H121 SINGLE n 1.092 0.0100 0.980 0.0168 +HAS C12 H122 SINGLE n 1.092 0.0100 0.980 0.0168 +HAS C13 H131 SINGLE n 1.092 0.0100 0.981 0.0200 +HAS C13 H132 SINGLE n 1.092 0.0100 0.981 0.0200 +HAS C14 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +HAS C16 H161 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C16 H162 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C17 H171 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C17 H172 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C18 H18 SINGLE n 1.085 0.0150 0.949 0.0200 +HAS C20 H201 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C20 H202 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C21 H211 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C21 H212 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C22 H22 SINGLE n 1.085 0.0150 0.949 0.0200 +HAS C24 H241 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C24 H242 SINGLE n 1.092 0.0100 0.979 0.0156 +HAS C25 H251 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C25 H252 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C25 H253 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C26 H261 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C26 H262 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C26 H263 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C27 H271 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C27 H272 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C27 H273 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C28 H281 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C28 H282 SINGLE n 1.092 0.0100 0.978 0.0196 +HAS C29 H29 SINGLE n 1.085 0.0150 0.949 0.0200 +HAS C31 H311 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C31 H312 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C31 H313 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C32 H321 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C32 H322 SINGLE n 1.092 0.0100 0.969 0.0191 +HAS C32 H323 SINGLE n 1.092 0.0100 0.969 0.0191 loop_ _chem_comp_angle.comp_id @@ -440,250 +574,242 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HAS O2D CGD O1D 123.000 3.000 -HAS O2D CGD CBD 118.500 3.000 -HAS O1D CGD CBD 118.500 3.000 -HAS CGD CBD HBD1 109.470 3.000 -HAS CGD CBD HBD2 109.470 3.000 -HAS CGD CBD CAD 109.470 3.000 -HAS HBD1 CBD HBD2 107.900 3.000 -HAS HBD1 CBD CAD 109.470 3.000 -HAS HBD2 CBD CAD 109.470 3.000 -HAS CBD CAD HAD1 109.470 3.000 -HAS CBD CAD HAD2 109.470 3.000 -HAS CBD CAD C3D 109.470 3.000 -HAS HAD1 CAD HAD2 107.900 3.000 -HAS HAD1 CAD C3D 109.470 3.000 -HAS HAD2 CAD C3D 109.470 3.000 -HAS CAD C3D C2D 126.000 3.000 -HAS CAD C3D C4D 126.000 3.000 -HAS C2D C3D C4D 108.000 3.000 -HAS C3D C2D CMD 117.000 3.000 -HAS C3D C2D C1D 108.000 3.000 -HAS CMD C2D C1D 117.000 3.000 -HAS C2D CMD HMD 120.000 3.000 -HAS C2D CMD OMD 120.000 3.000 -HAS HMD CMD OMD 123.000 3.000 -HAS C2D C1D CHB 117.000 3.000 -HAS C2D C1D ND 108.000 3.000 -HAS CHB C1D ND 108.000 3.000 -HAS C1D CHB HHB 120.000 3.000 -HAS C1D CHB C1B 120.000 3.000 -HAS HHB CHB C1B 120.000 3.000 -HAS C3D C4D CHA 117.000 3.000 -HAS C3D C4D ND 108.000 3.000 -HAS CHA C4D ND 108.000 3.000 -HAS C4D CHA HHA 120.000 3.000 -HAS C4D CHA C1A 120.000 3.000 -HAS HHA CHA C1A 120.000 3.000 -HAS C4D ND FE 126.000 3.000 -HAS C4D ND C1D 108.000 3.000 -HAS FE ND C1D 126.000 3.000 -HAS ND FE NC 180.000 3.000 -HAS ND FE NA 90.000 3.000 -HAS ND FE NB 90.000 3.000 -HAS NC FE NA 90.000 3.000 -HAS NC FE NB 90.000 3.000 -HAS NA FE NB 180.000 3.000 -HAS FE NC C4C 126.000 3.000 -HAS FE NC C1C 126.000 3.000 -HAS C4C NC C1C 108.000 3.000 -HAS NC C4C CHD 108.000 3.000 -HAS NC C4C C3C 108.000 3.000 -HAS CHD C4C C3C 117.000 3.000 -HAS C4C CHD HHD 120.000 3.000 -HAS C4C CHD C4A 120.000 3.000 -HAS HHD CHD C4A 120.000 3.000 -HAS C4C C3C CAC 117.000 3.000 -HAS C4C C3C C2C 108.000 3.000 -HAS CAC C3C C2C 117.000 3.000 -HAS C3C CAC HAC 120.000 3.000 -HAS C3C CAC CBC 120.000 3.000 -HAS HAC CAC CBC 120.000 3.000 -HAS CAC CBC HBC2 120.000 3.000 -HAS CAC CBC HBC1 120.000 3.000 -HAS HBC2 CBC HBC1 120.000 3.000 -HAS C3C C2C CMC 126.000 3.000 -HAS C3C C2C C1C 108.000 3.000 -HAS CMC C2C C1C 126.000 3.000 -HAS C2C CMC HMC3 109.470 3.000 -HAS C2C CMC HMC2 109.470 3.000 -HAS C2C CMC HMC1 109.470 3.000 -HAS HMC3 CMC HMC2 109.470 3.000 -HAS HMC3 CMC HMC1 109.470 3.000 -HAS HMC2 CMC HMC1 109.470 3.000 -HAS C2C C1C CHC 117.000 3.000 -HAS C2C C1C NC 108.000 3.000 -HAS CHC C1C NC 108.000 3.000 -HAS C1C CHC HHC 120.000 3.000 -HAS C1C CHC C4B 120.000 3.000 -HAS HHC CHC C4B 120.000 3.000 -HAS FE NA C4A 126.000 3.000 -HAS FE NA C1A 126.000 3.000 -HAS C4A NA C1A 108.000 3.000 -HAS NA C4A C3A 108.000 3.000 -HAS NA C4A CHD 108.000 3.000 -HAS C3A C4A CHD 117.000 3.000 -HAS C4A C3A CMA 126.000 3.000 -HAS C4A C3A C2A 108.000 3.000 -HAS CMA C3A C2A 126.000 3.000 -HAS C3A CMA HMA3 109.470 3.000 -HAS C3A CMA HMA2 109.470 3.000 -HAS C3A CMA HMA1 109.470 3.000 -HAS HMA3 CMA HMA2 109.470 3.000 -HAS HMA3 CMA HMA1 109.470 3.000 -HAS HMA2 CMA HMA1 109.470 3.000 -HAS C3A C2A CAA 126.000 3.000 -HAS C3A C2A C1A 108.000 3.000 -HAS CAA C2A C1A 126.000 3.000 -HAS C2A CAA HAA1 109.470 3.000 -HAS C2A CAA HAA2 109.470 3.000 -HAS C2A CAA CBA 109.470 3.000 -HAS HAA1 CAA HAA2 107.900 3.000 -HAS HAA1 CAA CBA 109.470 3.000 -HAS HAA2 CAA CBA 109.470 3.000 -HAS CAA CBA HBA1 109.470 3.000 -HAS CAA CBA HBA2 109.470 3.000 -HAS CAA CBA CGA 109.470 3.000 -HAS HBA1 CBA HBA2 107.900 3.000 -HAS HBA1 CBA CGA 109.470 3.000 -HAS HBA2 CBA CGA 109.470 3.000 -HAS CBA CGA O2A 118.500 3.000 -HAS CBA CGA O1A 118.500 3.000 -HAS O2A CGA O1A 123.000 3.000 -HAS C2A C1A CHA 117.000 3.000 -HAS C2A C1A NA 108.000 3.000 -HAS CHA C1A NA 108.000 3.000 -HAS FE NB C4B 126.000 3.000 -HAS FE NB C1B 126.000 3.000 -HAS C4B NB C1B 108.000 3.000 -HAS NB C4B C3B 108.000 3.000 -HAS NB C4B CHC 108.000 3.000 -HAS C3B C4B CHC 117.000 3.000 -HAS C4B C3B C2B 108.000 3.000 -HAS C4B C3B C11 126.000 3.000 -HAS C2B C3B C11 126.000 3.000 -HAS C3B C2B CMB 126.000 3.000 -HAS C3B C2B C1B 108.000 3.000 -HAS CMB C2B C1B 126.000 3.000 -HAS C2B CMB HMB3 109.470 3.000 -HAS C2B CMB HMB2 109.470 3.000 -HAS C2B CMB HMB1 109.470 3.000 -HAS HMB3 CMB HMB2 109.470 3.000 -HAS HMB3 CMB HMB1 109.470 3.000 -HAS HMB2 CMB HMB1 109.470 3.000 -HAS C2B C1B CHB 117.000 3.000 -HAS C2B C1B NB 108.000 3.000 -HAS CHB C1B NB 108.000 3.000 -HAS C3B C11 H11 109.470 3.000 -HAS C3B C11 O11 109.500 3.000 -HAS C3B C11 C12 109.470 3.000 -HAS H11 C11 O11 109.470 3.000 -HAS H11 C11 C12 108.340 3.000 -HAS O11 C11 C12 109.470 3.000 -HAS C11 O11 HO1 109.470 3.000 -HAS C11 C12 H121 109.470 3.000 -HAS C11 C12 H122 109.470 3.000 -HAS C11 C12 C13 111.000 3.000 -HAS H121 C12 H122 107.900 3.000 -HAS H121 C12 C13 109.470 3.000 -HAS H122 C12 C13 109.470 3.000 -HAS C12 C13 H131 109.470 3.000 -HAS C12 C13 H132 109.470 3.000 -HAS C12 C13 C14 109.470 3.000 -HAS H131 C13 H132 107.900 3.000 -HAS H131 C13 C14 109.470 3.000 -HAS H132 C13 C14 109.470 3.000 -HAS C13 C14 H14 120.000 3.000 -HAS C13 C14 C15 120.500 3.000 -HAS H14 C14 C15 120.000 3.000 -HAS C14 C15 C26 120.000 3.000 -HAS C14 C15 C16 120.000 3.000 -HAS C26 C15 C16 120.000 3.000 -HAS C15 C26 H263 109.470 3.000 -HAS C15 C26 H262 109.470 3.000 -HAS C15 C26 H261 109.470 3.000 -HAS H263 C26 H262 109.470 3.000 -HAS H263 C26 H261 109.470 3.000 -HAS H262 C26 H261 109.470 3.000 -HAS C15 C16 H161 109.470 3.000 -HAS C15 C16 H162 109.470 3.000 -HAS C15 C16 C17 109.470 3.000 -HAS H161 C16 H162 107.900 3.000 -HAS H161 C16 C17 109.470 3.000 -HAS H162 C16 C17 109.470 3.000 -HAS C16 C17 H171 109.470 3.000 -HAS C16 C17 H172 109.470 3.000 -HAS C16 C17 C18 109.470 3.000 -HAS H171 C17 H172 107.900 3.000 -HAS H171 C17 C18 109.470 3.000 -HAS H172 C17 C18 109.470 3.000 -HAS C17 C18 H18 120.000 3.000 -HAS C17 C18 C19 120.500 3.000 -HAS H18 C18 C19 120.000 3.000 -HAS C18 C19 C27 120.000 3.000 -HAS C18 C19 C20 120.000 3.000 -HAS C27 C19 C20 120.000 3.000 -HAS C19 C27 H273 109.470 3.000 -HAS C19 C27 H272 109.470 3.000 -HAS C19 C27 H271 109.470 3.000 -HAS H273 C27 H272 109.470 3.000 -HAS H273 C27 H271 109.470 3.000 -HAS H272 C27 H271 109.470 3.000 -HAS C19 C20 H201 109.470 3.000 -HAS C19 C20 H202 109.470 3.000 -HAS C19 C20 C21 109.470 3.000 -HAS H201 C20 H202 107.900 3.000 -HAS H201 C20 C21 109.470 3.000 -HAS H202 C20 C21 109.470 3.000 -HAS C20 C21 H211 109.470 3.000 -HAS C20 C21 H212 109.470 3.000 -HAS C20 C21 C22 109.470 3.000 -HAS H211 C21 H212 107.900 3.000 -HAS H211 C21 C22 109.470 3.000 -HAS H212 C21 C22 109.470 3.000 -HAS C21 C22 H22 120.000 3.000 -HAS C21 C22 C23 120.500 3.000 -HAS H22 C22 C23 120.000 3.000 -HAS C22 C23 C25 120.000 3.000 -HAS C22 C23 C24 120.000 3.000 -HAS C25 C23 C24 120.000 3.000 -HAS C23 C25 H253 109.470 3.000 -HAS C23 C25 H252 109.470 3.000 -HAS C23 C25 H251 109.470 3.000 -HAS H253 C25 H252 109.470 3.000 -HAS H253 C25 H251 109.470 3.000 -HAS H252 C25 H251 109.470 3.000 -HAS C23 C24 H241 109.470 3.000 -HAS C23 C24 H242 109.470 3.000 -HAS C23 C24 C28 109.470 3.000 -HAS H241 C24 H242 107.900 3.000 -HAS H241 C24 C28 109.470 3.000 -HAS H242 C24 C28 109.470 3.000 -HAS C24 C28 H281 109.470 3.000 -HAS C24 C28 H282 109.470 3.000 -HAS C24 C28 C29 109.470 3.000 -HAS H281 C28 H282 107.900 3.000 -HAS H281 C28 C29 109.470 3.000 -HAS H282 C28 C29 109.470 3.000 -HAS C28 C29 H29 120.000 3.000 -HAS C28 C29 C30 120.500 3.000 -HAS H29 C29 C30 120.000 3.000 -HAS C29 C30 C32 120.000 3.000 -HAS C29 C30 C31 120.000 3.000 -HAS C32 C30 C31 120.000 3.000 -HAS C30 C32 H323 109.470 3.000 -HAS C30 C32 H322 109.470 3.000 -HAS C30 C32 H321 109.470 3.000 -HAS H323 C32 H322 109.470 3.000 -HAS H323 C32 H321 109.470 3.000 -HAS H322 C32 H321 109.470 3.000 -HAS C30 C31 H313 109.470 3.000 -HAS C30 C31 H312 109.470 3.000 -HAS C30 C31 H311 109.470 3.000 -HAS H313 C31 H312 109.470 3.000 -HAS H313 C31 H311 109.470 3.000 -HAS H312 C31 H311 109.470 3.000 +HAS C1A CHA C4D 124.237 3.00 +HAS C1A CHA HHA 117.882 3.00 +HAS C4D CHA HHA 117.882 3.00 +HAS C1D CHB C1B 124.237 3.00 +HAS C1D CHB HHB 117.882 3.00 +HAS C1B CHB HHB 117.882 3.00 +HAS C4B CHC C1C 124.237 3.00 +HAS C4B CHC HHC 117.882 3.00 +HAS C1C CHC HHC 117.882 3.00 +HAS C4C CHD C4A 124.237 3.00 +HAS C4C CHD HHD 117.882 3.00 +HAS C4A CHD HHD 117.882 3.00 +HAS C1A NA C4A 105.249 3.00 +HAS CHA C1A NA 122.751 3.00 +HAS CHA C1A C2A 128.506 3.00 +HAS NA C1A C2A 108.743 1.50 +HAS C1A C2A C3A 108.632 3.00 +HAS C1A C2A CAA 125.377 3.00 +HAS C3A C2A CAA 125.990 1.50 +HAS C2A C3A C4A 108.632 3.00 +HAS C2A C3A CMA 124.744 3.00 +HAS C4A C3A CMA 126.624 1.50 +HAS CHD C4A NA 122.751 3.00 +HAS CHD C4A C3A 128.506 3.00 +HAS NA C4A C3A 108.743 1.50 +HAS C3A CMA HMA1 109.572 1.50 +HAS C3A CMA HMA2 109.572 1.50 +HAS C3A CMA HMA3 109.572 1.50 +HAS HMA1 CMA HMA2 109.322 1.87 +HAS HMA1 CMA HMA3 109.322 1.87 +HAS HMA2 CMA HMA3 109.322 1.87 +HAS C2A CAA CBA 113.932 3.00 +HAS C2A CAA HAA1 109.001 1.50 +HAS C2A CAA HAA2 109.001 1.50 +HAS CBA CAA HAA1 108.631 1.50 +HAS CBA CAA HAA2 108.631 1.50 +HAS HAA1 CAA HAA2 107.419 2.31 +HAS CAA CBA CGA 114.716 3.00 +HAS CAA CBA HBA1 108.790 1.50 +HAS CAA CBA HBA2 108.790 1.50 +HAS CGA CBA HBA1 108.586 1.50 +HAS CGA CBA HBA2 108.586 1.50 +HAS HBA1 CBA HBA2 107.505 1.50 +HAS CBA CGA O1A 117.968 3.00 +HAS CBA CGA O2A 117.968 3.00 +HAS O1A CGA O2A 124.063 1.82 +HAS C1B NB C4B 105.249 3.00 +HAS CHB C1B NB 122.751 3.00 +HAS CHB C1B C2B 128.506 3.00 +HAS NB C1B C2B 108.743 1.50 +HAS C1B C2B C3B 108.632 3.00 +HAS C1B C2B CMB 126.744 1.50 +HAS C3B C2B CMB 124.624 3.00 +HAS C2B C3B C4B 108.632 3.00 +HAS C2B C3B C11 125.684 3.00 +HAS C4B C3B C11 125.684 3.00 +HAS CHC C4B NB 122.751 3.00 +HAS CHC C4B C3B 128.506 3.00 +HAS NB C4B C3B 108.743 1.50 +HAS C2B CMB HMB1 109.572 1.50 +HAS C2B CMB HMB2 109.572 1.50 +HAS C2B CMB HMB3 109.572 1.50 +HAS HMB1 CMB HMB2 109.322 1.87 +HAS HMB1 CMB HMB3 109.322 1.87 +HAS HMB2 CMB HMB3 109.322 1.87 +HAS C1C NC C4C 105.796 3.00 +HAS CHC C1C NC 122.477 3.00 +HAS CHC C1C C2C 128.232 3.00 +HAS NC C1C C2C 109.291 1.50 +HAS C1C C2C C3C 108.186 3.00 +HAS C1C C2C CMC 126.778 1.50 +HAS C3C C2C CMC 125.036 3.00 +HAS C2C C3C C4C 107.432 3.00 +HAS C2C C3C CAC 125.770 3.00 +HAS C4C C3C CAC 126.798 3.00 +HAS CHD C4C NC 121.757 3.00 +HAS CHD C4C C3C 128.949 3.00 +HAS NC C4C C3C 109.294 2.29 +HAS C2C CMC HMC1 109.572 1.50 +HAS C2C CMC HMC2 109.572 1.50 +HAS C2C CMC HMC3 109.572 1.50 +HAS HMC1 CMC HMC2 109.322 1.87 +HAS HMC1 CMC HMC3 109.322 1.87 +HAS HMC2 CMC HMC3 109.322 1.87 +HAS C3C CAC CBC 127.109 3.00 +HAS C3C CAC HAC 116.019 1.61 +HAS CBC CAC HAC 116.872 2.59 +HAS CAC CBC HBC1 119.970 1.50 +HAS CAC CBC HBC2 119.970 1.50 +HAS HBC1 CBC HBC2 120.061 1.50 +HAS C1D ND C4D 105.796 3.00 +HAS CHB C1D ND 121.757 3.00 +HAS CHB C1D C2D 128.949 3.00 +HAS ND C1D C2D 109.294 2.29 +HAS C1D C2D C3D 107.432 3.00 +HAS C1D C2D CMD 128.419 3.00 +HAS C3D C2D CMD 124.148 3.00 +HAS C2D C3D C4D 108.186 3.00 +HAS C2D C3D CAD 125.741 1.55 +HAS C4D C3D CAD 126.072 3.00 +HAS CHA C4D ND 122.477 3.00 +HAS CHA C4D C3D 128.232 3.00 +HAS ND C4D C3D 109.291 1.50 +HAS OMD CMD C2D 125.241 2.01 +HAS OMD CMD HMD 117.560 1.50 +HAS C2D CMD HMD 117.196 1.50 +HAS C3D CAD CBD 113.932 3.00 +HAS C3D CAD HAD1 109.001 1.50 +HAS C3D CAD HAD2 109.001 1.50 +HAS CBD CAD HAD1 108.631 1.50 +HAS CBD CAD HAD2 108.631 1.50 +HAS HAD1 CAD HAD2 107.419 2.31 +HAS CAD CBD CGD 114.716 3.00 +HAS CAD CBD HBD1 108.790 1.50 +HAS CAD CBD HBD2 108.790 1.50 +HAS CGD CBD HBD1 108.586 1.50 +HAS CGD CBD HBD2 108.586 1.50 +HAS HBD1 CBD HBD2 107.505 1.50 +HAS CBD CGD O1D 117.968 3.00 +HAS CBD CGD O2D 117.968 3.00 +HAS O1D CGD O2D 124.063 1.82 +HAS C3B C11 O11 108.273 2.37 +HAS C3B C11 C12 111.578 1.85 +HAS C3B C11 H11 108.777 1.50 +HAS O11 C11 C12 110.778 3.00 +HAS O11 C11 H11 108.156 1.50 +HAS C12 C11 H11 107.263 1.50 +HAS C11 O11 HO1 108.896 3.00 +HAS C11 C12 C13 113.393 3.00 +HAS C11 C12 H121 108.970 1.50 +HAS C11 C12 H122 108.970 1.50 +HAS C13 C12 H121 108.873 1.50 +HAS C13 C12 H122 108.873 1.50 +HAS H121 C12 H122 107.693 2.03 +HAS C12 C13 C14 113.337 3.00 +HAS C12 C13 H131 108.870 1.50 +HAS C12 C13 H132 108.870 1.50 +HAS C14 C13 H131 109.189 1.50 +HAS C14 C13 H132 109.189 1.50 +HAS H131 C13 H132 107.682 2.95 +HAS C13 C14 C15 128.138 1.50 +HAS C13 C14 H14 115.645 2.32 +HAS C15 C14 H14 116.218 1.50 +HAS C14 C15 C16 121.019 1.50 +HAS C14 C15 C26 123.875 1.50 +HAS C16 C15 C26 115.106 1.50 +HAS C15 C16 C17 113.569 3.00 +HAS C15 C16 H161 108.787 1.50 +HAS C15 C16 H162 108.787 1.50 +HAS C17 C16 H161 108.900 1.50 +HAS C17 C16 H162 108.900 1.50 +HAS H161 C16 H162 107.670 1.50 +HAS C16 C17 C18 112.257 3.00 +HAS C16 C17 H171 109.163 1.50 +HAS C16 C17 H172 109.163 1.50 +HAS C18 C17 H171 109.189 1.50 +HAS C18 C17 H172 109.189 1.50 +HAS H171 C17 H172 107.682 2.95 +HAS C17 C18 C19 128.138 1.50 +HAS C17 C18 H18 115.645 2.32 +HAS C19 C18 H18 116.218 1.50 +HAS C18 C19 C20 121.019 1.50 +HAS C18 C19 C27 123.875 1.50 +HAS C20 C19 C27 115.106 1.50 +HAS C19 C20 C21 113.569 3.00 +HAS C19 C20 H201 108.787 1.50 +HAS C19 C20 H202 108.787 1.50 +HAS C21 C20 H201 108.900 1.50 +HAS C21 C20 H202 108.900 1.50 +HAS H201 C20 H202 107.670 1.50 +HAS C20 C21 C22 112.257 3.00 +HAS C20 C21 H211 109.163 1.50 +HAS C20 C21 H212 109.163 1.50 +HAS C22 C21 H211 109.189 1.50 +HAS C22 C21 H212 109.189 1.50 +HAS H211 C21 H212 107.682 2.95 +HAS C21 C22 C23 128.138 1.50 +HAS C21 C22 H22 115.645 2.32 +HAS C23 C22 H22 116.218 1.50 +HAS C22 C23 C24 121.019 1.50 +HAS C22 C23 C25 123.875 1.50 +HAS C24 C23 C25 115.106 1.50 +HAS C23 C24 C28 113.569 3.00 +HAS C23 C24 H241 108.787 1.50 +HAS C23 C24 H242 108.787 1.50 +HAS C28 C24 H241 108.900 1.50 +HAS C28 C24 H242 108.900 1.50 +HAS H241 C24 H242 107.670 1.50 +HAS C23 C25 H251 109.593 1.50 +HAS C23 C25 H252 109.593 1.50 +HAS C23 C25 H253 109.593 1.50 +HAS H251 C25 H252 109.310 2.16 +HAS H251 C25 H253 109.310 2.16 +HAS H252 C25 H253 109.310 2.16 +HAS C15 C26 H261 109.593 1.50 +HAS C15 C26 H262 109.593 1.50 +HAS C15 C26 H263 109.593 1.50 +HAS H261 C26 H262 109.310 2.16 +HAS H261 C26 H263 109.310 2.16 +HAS H262 C26 H263 109.310 2.16 +HAS C19 C27 H271 109.593 1.50 +HAS C19 C27 H272 109.593 1.50 +HAS C19 C27 H273 109.593 1.50 +HAS H271 C27 H272 109.310 2.16 +HAS H271 C27 H273 109.310 2.16 +HAS H272 C27 H273 109.310 2.16 +HAS C24 C28 C29 112.257 3.00 +HAS C24 C28 H281 109.163 1.50 +HAS C24 C28 H282 109.163 1.50 +HAS C29 C28 H281 109.189 1.50 +HAS C29 C28 H282 109.189 1.50 +HAS H281 C28 H282 107.682 2.95 +HAS C28 C29 C30 128.168 1.83 +HAS C28 C29 H29 115.670 2.32 +HAS C30 C29 H29 116.162 1.50 +HAS C29 C30 C31 122.695 2.79 +HAS C29 C30 C32 122.691 2.79 +HAS C31 C30 C32 114.605 1.50 +HAS C30 C31 H311 109.631 1.50 +HAS C30 C31 H312 109.631 1.50 +HAS C30 C31 H313 109.631 1.50 +HAS H311 C31 H312 109.310 2.16 +HAS H311 C31 H313 109.310 2.16 +HAS H312 C31 H313 109.310 2.16 +HAS C30 C32 H321 109.631 1.50 +HAS C30 C32 H322 109.631 1.50 +HAS C30 C32 H323 109.631 1.50 +HAS H321 C32 H322 109.310 2.16 +HAS H321 C32 H323 109.310 2.16 +HAS H322 C32 H323 109.310 2.16 +HAS NB FE ND 90.0 5.0 +HAS NB FE NA 180.0 5.0 +HAS NB FE NC 90.0 5.0 +HAS ND FE NA 90.0 5.0 +HAS ND FE NC 180.0 5.0 +HAS NA FE NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -695,73 +821,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HAS var_1 O2D CGD CBD CAD -60.231 20.000 3 -HAS var_2 CGD CBD CAD C3D 176.884 20.000 3 -HAS var_3 CBD CAD C3D C4D -80.587 20.000 2 -HAS CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HAS var_4 C3D C2D CMD OMD 150.872 20.000 1 -HAS CONST_2 C3D C2D C1D CHB 180.000 0.000 0 -HAS var_5 C2D C1D CHB C1B 180.000 20.000 1 -HAS var_6 C1D CHB C1B C2B 180.000 20.000 1 -HAS CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HAS var_7 C3D C4D CHA C1A 180.000 20.000 1 -HAS var_8 C4D CHA C1A C2A 180.000 20.000 1 -HAS CONST_4 C3D C4D ND FE 180.000 0.000 0 -HAS CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HAS var_9 C4D ND FE NA 0.000 20.000 1 -HAS var_10 C4C NC FE NA 0.000 20.000 1 -HAS CONST_6 FE NC C1C C2C 180.000 0.000 0 -HAS CONST_7 FE NC C4C C3C 180.000 0.000 0 -HAS var_11 NC C4C CHD C4A 0.000 20.000 1 -HAS var_12 C4C CHD C4A NA 0.000 20.000 1 -HAS CONST_8 NC C4C C3C C2C 0.000 0.000 0 -HAS var_13 C4C C3C CAC CBC -159.441 20.000 1 -HAS CONST_9 C3C CAC CBC HBC1 -0.064 0.000 0 -HAS CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -HAS var_14 C3C C2C CMC HMC1 3.100 20.000 1 -HAS CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -HAS var_15 C2C C1C CHC C4B 180.000 20.000 1 -HAS var_16 C1C CHC C4B NB 0.000 20.000 1 -HAS var_17 C1A NA FE ND 0.000 20.000 1 -HAS CONST_12 FE NA C1A C2A 180.000 0.000 0 -HAS CONST_13 FE NA C4A C3A 180.000 0.000 0 -HAS CONST_14 NA C4A C3A C2A 0.000 0.000 0 -HAS var_18 C4A C3A CMA HMA1 -3.439 20.000 1 -HAS CONST_15 C4A C3A C2A C1A 0.000 0.000 0 -HAS var_19 C3A C2A CAA CBA 80.919 20.000 2 -HAS var_20 C2A CAA CBA CGA -179.545 20.000 3 -HAS var_21 CAA CBA CGA O1A 86.304 20.000 3 -HAS CONST_16 C3A C2A C1A CHA 180.000 0.000 0 -HAS var_22 C1B NB FE ND 0.000 20.000 1 -HAS CONST_17 FE NB C1B C2B 180.000 0.000 0 -HAS CONST_18 FE NB C4B C3B 180.000 0.000 0 -HAS CONST_19 NB C4B C3B C11 180.000 0.000 0 -HAS CONST_20 C4B C3B C2B C1B 0.000 0.000 0 -HAS var_23 C3B C2B CMB HMB1 1.403 20.000 1 -HAS CONST_21 C3B C2B C1B CHB 180.000 0.000 0 -HAS var_24 C4B C3B C11 C12 62.445 20.000 1 -HAS var_25 C3B C11 O11 HO1 179.958 20.000 1 -HAS var_26 C3B C11 C12 C13 169.001 20.000 3 -HAS var_27 C11 C12 C13 C14 173.465 20.000 3 -HAS var_28 C12 C13 C14 C15 161.188 20.000 1 -HAS CONST_22 C13 C14 C15 C16 -179.924 0.000 0 -HAS var_29 C14 C15 C26 H261 179.996 20.000 1 -HAS var_30 C14 C15 C16 C17 -112.318 20.000 3 -HAS var_31 C15 C16 C17 C18 167.948 20.000 3 -HAS var_32 C16 C17 C18 C19 -157.135 20.000 1 -HAS CONST_23 C17 C18 C19 C20 179.710 0.000 0 -HAS var_33 C18 C19 C27 H271 179.955 20.000 1 -HAS var_34 C18 C19 C20 C21 115.569 20.000 3 -HAS var_35 C19 C20 C21 C22 163.233 20.000 3 -HAS var_36 C20 C21 C22 C23 -146.312 20.000 1 -HAS CONST_24 C21 C22 C23 C24 178.990 0.000 0 -HAS var_37 C22 C23 C25 H251 179.945 20.000 1 -HAS var_38 C22 C23 C24 C28 89.182 20.000 3 -HAS var_39 C23 C24 C28 C29 -173.466 20.000 3 -HAS var_40 C24 C28 C29 C30 179.199 20.000 1 -HAS CONST_25 C28 C29 C30 C31 -179.806 0.000 0 -HAS var_41 C29 C30 C32 H321 -179.963 20.000 1 -HAS var_42 C29 C30 C31 H311 179.962 20.000 1 +HAS sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HAS sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HAS sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HAS sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HAS sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HAS sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HAS const_15 C2B C1B NB C4B 0.000 0.0 1 +HAS const_91 C3B C4B NB C1B 0.000 0.0 1 +HAS const_17 NB C1B C2B C3B 0.000 0.0 1 +HAS const_20 CHB C1B C2B CMB 0.000 0.0 1 +HAS const_21 C1B C2B C3B C4B 0.000 0.0 1 +HAS const_24 CMB C2B C3B C11 0.000 0.0 1 +HAS sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +HAS const_25 C2B C3B C4B NB 0.000 0.0 1 +HAS const_28 C11 C3B C4B CHC 0.000 0.0 1 +HAS sp2_sp3_25 C2B C3B C11 O11 150.000 20.0 6 +HAS sp2_sp2_69 C2B C1B CHB C1D 180.000 5.0 2 +HAS sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HAS sp2_sp2_65 C2D C1D CHB C1B 180.000 5.0 2 +HAS sp2_sp2_68 ND C1D CHB HHB 180.000 5.0 2 +HAS const_29 C2C C1C NC C4C 0.000 0.0 1 +HAS const_93 C3C C4C NC C1C 0.000 0.0 1 +HAS const_31 NC C1C C2C C3C 0.000 0.0 1 +HAS const_34 CHC C1C C2C CMC 0.000 0.0 1 +HAS const_35 C1C C2C C3C C4C 0.000 0.0 1 +HAS const_38 CMC C2C C3C CAC 0.000 0.0 1 +HAS sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 +HAS const_39 C2C C3C C4C NC 0.000 0.0 1 +HAS const_42 CAC C3C C4C CHD 0.000 0.0 1 +HAS sp2_sp2_95 C2C C3C CAC CBC 180.000 5.0 2 +HAS sp2_sp2_98 C4C C3C CAC HAC 180.000 5.0 2 +HAS sp2_sp2_99 C3C CAC CBC HBC1 180.000 5.0 2 +HAS sp2_sp2_102 HAC CAC CBC HBC2 180.000 5.0 2 +HAS sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HAS sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HAS sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HAS sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HAS const_43 C2D C1D ND C4D 0.000 0.0 1 +HAS const_103 C3D C4D ND C1D 0.000 0.0 1 +HAS const_45 ND C1D C2D C3D 0.000 0.0 1 +HAS const_48 CHB C1D C2D CMD 0.000 0.0 1 +HAS const_49 C1D C2D C3D C4D 0.000 0.0 1 +HAS const_52 CMD C2D C3D CAD 0.000 0.0 1 +HAS sp2_sp2_105 C1D C2D CMD OMD 180.000 5.0 2 +HAS sp2_sp2_108 C3D C2D CMD HMD 180.000 5.0 2 +HAS const_53 C2D C3D C4D ND 0.000 0.0 1 +HAS const_56 CAD C3D C4D CHA 0.000 0.0 1 +HAS sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +HAS sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HAS sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +HAS sp2_sp2_81 C3C C4C CHD C4A 180.000 5.0 2 +HAS sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HAS sp2_sp2_85 C3A C4A CHD C4C 180.000 5.0 2 +HAS sp2_sp2_88 NA C4A CHD HHD 180.000 5.0 2 +HAS sp3_sp3_20 C12 C11 O11 HO1 60.000 10.0 3 +HAS sp3_sp3_25 O11 C11 C12 C13 60.000 10.0 3 +HAS sp3_sp3_31 C11 C12 C13 C14 180.000 10.0 3 +HAS sp2_sp3_50 C15 C14 C13 C12 120.000 20.0 6 +HAS sp2_sp2_109 C13 C14 C15 C16 180.000 5.0 2 +HAS sp2_sp2_112 H14 C14 C15 C26 180.000 5.0 2 +HAS sp2_sp3_56 C14 C15 C16 C17 120.000 20.0 6 +HAS sp2_sp3_61 C14 C15 C26 H261 0.000 20.0 6 +HAS sp3_sp3_40 C15 C16 C17 C18 180.000 10.0 3 +HAS sp2_sp3_68 C19 C18 C17 C16 120.000 20.0 6 +HAS sp2_sp2_113 C17 C18 C19 C20 180.000 5.0 2 +HAS sp2_sp2_116 H18 C18 C19 C27 180.000 5.0 2 +HAS const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HAS const_89 C3A C4A NA C1A 0.000 0.0 1 +HAS sp2_sp3_74 C18 C19 C20 C21 120.000 20.0 6 +HAS sp2_sp3_79 C18 C19 C27 H271 0.000 20.0 6 +HAS sp3_sp3_49 C19 C20 C21 C22 180.000 10.0 3 +HAS sp2_sp3_86 C23 C22 C21 C20 120.000 20.0 6 +HAS sp2_sp2_117 C21 C22 C23 C24 180.000 5.0 2 +HAS sp2_sp2_120 H22 C22 C23 C25 180.000 5.0 2 +HAS sp2_sp3_92 C22 C23 C24 C28 120.000 20.0 6 +HAS sp2_sp3_97 C22 C23 C25 H251 0.000 20.0 6 +HAS sp3_sp3_58 C23 C24 C28 C29 180.000 10.0 3 +HAS sp2_sp3_104 C30 C29 C28 C24 120.000 20.0 6 +HAS const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HAS const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HAS sp2_sp2_121 C28 C29 C30 C31 180.000 5.0 2 +HAS sp2_sp2_124 H29 C29 C30 C32 180.000 5.0 2 +HAS sp2_sp3_109 C29 C30 C31 H311 0.000 20.0 6 +HAS sp2_sp3_115 C29 C30 C32 H321 0.000 20.0 6 +HAS sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HAS const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HAS const_10 CAA C2A C3A CMA 0.000 0.0 1 +HAS const_11 C2A C3A C4A NA 0.000 0.0 1 +HAS const_14 CMA C3A C4A CHD 0.000 0.0 1 +HAS sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -771,119 +920,157 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HAS chir_01 C11 C3B O11 C12 negativ -HAS chir_02 FE ND NC NA cross2 +HAS chir_1 C11 O11 C3B C12 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HAS plan-1 CHA 0.020 -HAS plan-1 C1A 0.020 -HAS plan-1 C4D 0.020 -HAS plan-1 HHA 0.020 -HAS plan-2 CHB 0.020 -HAS plan-2 C1B 0.020 -HAS plan-2 C1D 0.020 -HAS plan-2 HHB 0.020 -HAS plan-3 CHC 0.020 -HAS plan-3 C4B 0.020 -HAS plan-3 C1C 0.020 -HAS plan-3 HHC 0.020 -HAS plan-4 CHD 0.020 -HAS plan-4 C4A 0.020 -HAS plan-4 C4C 0.020 -HAS plan-4 HHD 0.020 -HAS plan-5 NA 0.020 -HAS plan-5 FE 0.020 -HAS plan-5 C1A 0.020 -HAS plan-5 C4A 0.020 -HAS plan-5 C2A 0.020 -HAS plan-5 C3A 0.020 -HAS plan-5 CHA 0.020 -HAS plan-5 CAA 0.020 -HAS plan-5 CMA 0.020 -HAS plan-5 CHD 0.020 -HAS plan-5 HHA 0.020 -HAS plan-5 HHD 0.020 -HAS plan-6 CGA 0.020 -HAS plan-6 CBA 0.020 -HAS plan-6 O1A 0.020 -HAS plan-6 O2A 0.020 -HAS plan-7 NB 0.020 -HAS plan-7 FE 0.020 -HAS plan-7 C1B 0.020 -HAS plan-7 C4B 0.020 -HAS plan-7 C2B 0.020 -HAS plan-7 C3B 0.020 -HAS plan-7 CHB 0.020 -HAS plan-7 CMB 0.020 -HAS plan-7 C11 0.020 -HAS plan-7 CHC 0.020 -HAS plan-7 HHB 0.020 -HAS plan-7 HHC 0.020 -HAS plan-8 NC 0.020 -HAS plan-8 FE 0.020 -HAS plan-8 C1C 0.020 -HAS plan-8 C4C 0.020 -HAS plan-8 C2C 0.020 -HAS plan-8 C3C 0.020 -HAS plan-8 CHC 0.020 -HAS plan-8 CMC 0.020 -HAS plan-8 CAC 0.020 -HAS plan-8 CHD 0.020 -HAS plan-8 HHC 0.020 -HAS plan-8 HAC 0.020 -HAS plan-8 HHD 0.020 -HAS plan-9 CAC 0.020 -HAS plan-9 C3C 0.020 -HAS plan-9 CBC 0.020 -HAS plan-9 HAC 0.020 -HAS plan-9 HBC1 0.020 -HAS plan-9 HBC2 0.020 -HAS plan-10 ND 0.020 -HAS plan-10 FE 0.020 -HAS plan-10 C1D 0.020 -HAS plan-10 C4D 0.020 -HAS plan-10 C2D 0.020 -HAS plan-10 C3D 0.020 -HAS plan-10 CHB 0.020 -HAS plan-10 CMD 0.020 -HAS plan-10 CAD 0.020 -HAS plan-10 CHA 0.020 -HAS plan-10 HHB 0.020 -HAS plan-10 HMD 0.020 -HAS plan-10 HHA 0.020 -HAS plan-11 CMD 0.020 -HAS plan-11 OMD 0.020 -HAS plan-11 C2D 0.020 -HAS plan-11 HMD 0.020 -HAS plan-12 CGD 0.020 -HAS plan-12 CBD 0.020 -HAS plan-12 O1D 0.020 -HAS plan-12 O2D 0.020 -HAS plan-13 C14 0.020 -HAS plan-13 C13 0.020 -HAS plan-13 C15 0.020 -HAS plan-13 H14 0.020 -HAS plan-13 C16 0.020 -HAS plan-13 C26 0.020 -HAS plan-14 C18 0.020 -HAS plan-14 C17 0.020 -HAS plan-14 C19 0.020 -HAS plan-14 H18 0.020 -HAS plan-14 C20 0.020 -HAS plan-14 C27 0.020 -HAS plan-15 C22 0.020 -HAS plan-15 C21 0.020 -HAS plan-15 C23 0.020 -HAS plan-15 H22 0.020 -HAS plan-15 C24 0.020 -HAS plan-15 C25 0.020 -HAS plan-16 C29 0.020 -HAS plan-16 C28 0.020 -HAS plan-16 C30 0.020 -HAS plan-16 H29 0.020 -HAS plan-16 C31 0.020 -HAS plan-16 C32 0.020 +HAS plan-1 C11 0.020 +HAS plan-1 C1B 0.020 +HAS plan-1 C2B 0.020 +HAS plan-1 C3B 0.020 +HAS plan-1 C4B 0.020 +HAS plan-1 CHB 0.020 +HAS plan-1 CHC 0.020 +HAS plan-1 CMB 0.020 +HAS plan-1 NB 0.020 +HAS plan-2 C1C 0.020 +HAS plan-2 C2C 0.020 +HAS plan-2 C3C 0.020 +HAS plan-2 C4C 0.020 +HAS plan-2 CAC 0.020 +HAS plan-2 CHC 0.020 +HAS plan-2 CHD 0.020 +HAS plan-2 CMC 0.020 +HAS plan-2 NC 0.020 +HAS plan-3 C1D 0.020 +HAS plan-3 C2D 0.020 +HAS plan-3 C3D 0.020 +HAS plan-3 C4D 0.020 +HAS plan-3 CAD 0.020 +HAS plan-3 CHA 0.020 +HAS plan-3 CHB 0.020 +HAS plan-3 CMD 0.020 +HAS plan-3 ND 0.020 +HAS plan-4 C1A 0.020 +HAS plan-4 C2A 0.020 +HAS plan-4 C3A 0.020 +HAS plan-4 C4A 0.020 +HAS plan-4 CAA 0.020 +HAS plan-4 CHA 0.020 +HAS plan-4 CHD 0.020 +HAS plan-4 CMA 0.020 +HAS plan-4 NA 0.020 +HAS plan-5 C1A 0.020 +HAS plan-5 C4D 0.020 +HAS plan-5 CHA 0.020 +HAS plan-5 HHA 0.020 +HAS plan-6 C1B 0.020 +HAS plan-6 C1D 0.020 +HAS plan-6 CHB 0.020 +HAS plan-6 HHB 0.020 +HAS plan-7 C1C 0.020 +HAS plan-7 C4B 0.020 +HAS plan-7 CHC 0.020 +HAS plan-7 HHC 0.020 +HAS plan-8 C4A 0.020 +HAS plan-8 C4C 0.020 +HAS plan-8 CHD 0.020 +HAS plan-8 HHD 0.020 +HAS plan-9 CBA 0.020 +HAS plan-9 CGA 0.020 +HAS plan-9 O1A 0.020 +HAS plan-9 O2A 0.020 +HAS plan-10 C3C 0.020 +HAS plan-10 CAC 0.020 +HAS plan-10 CBC 0.020 +HAS plan-10 HAC 0.020 +HAS plan-11 CAC 0.020 +HAS plan-11 CBC 0.020 +HAS plan-11 HBC1 0.020 +HAS plan-11 HBC2 0.020 +HAS plan-12 C2D 0.020 +HAS plan-12 CMD 0.020 +HAS plan-12 HMD 0.020 +HAS plan-12 OMD 0.020 +HAS plan-13 CBD 0.020 +HAS plan-13 CGD 0.020 +HAS plan-13 O1D 0.020 +HAS plan-13 O2D 0.020 +HAS plan-14 C13 0.020 +HAS plan-14 C14 0.020 +HAS plan-14 C15 0.020 +HAS plan-14 H14 0.020 +HAS plan-15 C14 0.020 +HAS plan-15 C15 0.020 +HAS plan-15 C16 0.020 +HAS plan-15 C26 0.020 +HAS plan-16 C17 0.020 +HAS plan-16 C18 0.020 +HAS plan-16 C19 0.020 +HAS plan-16 H18 0.020 +HAS plan-17 C18 0.020 +HAS plan-17 C19 0.020 +HAS plan-17 C20 0.020 +HAS plan-17 C27 0.020 +HAS plan-18 C21 0.020 +HAS plan-18 C22 0.020 +HAS plan-18 C23 0.020 +HAS plan-18 H22 0.020 +HAS plan-19 C22 0.020 +HAS plan-19 C23 0.020 +HAS plan-19 C24 0.020 +HAS plan-19 C25 0.020 +HAS plan-20 C28 0.020 +HAS plan-20 C29 0.020 +HAS plan-20 C30 0.020 +HAS plan-20 H29 0.020 +HAS plan-21 C29 0.020 +HAS plan-21 C30 0.020 +HAS plan-21 C31 0.020 +HAS plan-21 C32 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HAS ring-1 NB YES +HAS ring-1 C1B YES +HAS ring-1 C2B YES +HAS ring-1 C3B YES +HAS ring-1 C4B YES +HAS ring-2 NC YES +HAS ring-2 C1C YES +HAS ring-2 C2C YES +HAS ring-2 C3C YES +HAS ring-2 C4C YES +HAS ring-3 ND YES +HAS ring-3 C1D YES +HAS ring-3 C2D YES +HAS ring-3 C3D YES +HAS ring-3 C4D YES +HAS ring-4 NA YES +HAS ring-4 C1A YES +HAS ring-4 C2A YES +HAS ring-4 C3A YES +HAS ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HAS acedrg 290 "dictionary generator" +HAS acedrg_database 12 "data source" +HAS rdkit 2019.09.1 "Chemoinformatics tool" +HAS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HAS servalcat 0.4.62 'optimization tool' diff --git a/h/HB1.cif b/h/HB1.cif index ad08ec1444..7375cdac0e 100644 --- a/h/HB1.cif +++ b/h/HB1.cif @@ -7,61 +7,63 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HB1 HB1 'RUTHENIUM-PYRIDOCARBAZOLE-1 ' NON-POLYMER 43 30 . +HB1 HB1 RUTHENIUM-PYRIDOCARBAZOLE-1 NON-POLYMER 42 29 . data_comp_HB1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HB1 O2 O O 0.000 -22.643 -34.516 2.807 -HB1 C20 C CR5 0.000 -22.809 -35.261 1.863 -HB1 N2 N NR15 0.000 -23.223 -36.594 1.983 -HB1 HB H H 0.000 -23.409 -37.057 2.896 -HB1 C19 C CR5 0.000 -23.361 -37.239 0.750 -HB1 O1 O O 0.000 -23.725 -38.388 0.588 -HB1 C21 C CR56 0.000 -22.634 -35.021 0.426 -HB1 C18 C CR56 0.000 -22.968 -36.208 -0.259 -HB1 C17 C CR56 0.000 -22.944 -36.274 -1.660 -HB1 C16 C CR56 0.000 -23.206 -37.177 -2.729 -HB1 C11 C CR56 0.000 -22.937 -36.447 -3.937 -HB1 C12 C CR16 0.000 -23.086 -37.015 -5.185 -HB1 H12 H H 0.000 -22.897 -36.452 -6.091 -HB1 C13 C CR16 0.000 -23.487 -38.332 -5.224 -HB1 H13 H H 0.000 -23.604 -38.817 -6.185 -HB1 C14 C CR16 0.000 -23.748 -39.064 -4.057 -HB1 H14 H H 0.000 -24.056 -40.099 -4.144 -HB1 C15 C CR16 0.000 -23.624 -38.505 -2.798 -HB1 H15 H H 0.000 -23.842 -39.075 -1.903 -HB1 C22 C CR66 0.000 -22.238 -33.799 -0.240 -HB1 C23 C CR16 0.000 -21.859 -32.549 0.350 -HB1 H23 H H 0.000 -21.843 -32.433 1.427 -HB1 C1 C CR16 0.000 -21.514 -31.494 -0.471 -HB1 HA H H 0.000 -21.239 -30.539 -0.040 -HB1 C2 C CR16 0.000 -21.520 -31.660 -1.871 -HB1 H2 H H 0.000 -21.265 -30.817 -2.501 -HB1 C3 C CR66 0.000 -22.192 -33.881 -1.651 -HB1 N3 N NR6 0.000 -21.838 -32.851 -2.455 -HB1 C10 C CR56 0.000 -22.557 -35.073 -2.322 -HB1 N1 N NT1 0.000 -22.523 -35.179 -3.651 -HB1 H1 H H 0.000 -21.533 -35.473 -3.633 -HB1 RU1 RU RU 0.000 -22.028 -33.350 -4.532 -HB1 C4 C CSP 0.000 -20.250 -33.709 -4.720 -HB1 O3 O O 0.000 -19.178 -33.893 -4.938 -HB1 C9 C CH1 0.000 -23.988 -33.064 -5.590 -HB1 H9C1 H H 0.000 -24.879 -33.697 -5.472 -HB1 C5 C C 0.000 -23.705 -31.890 -4.850 -HB1 C8 C CH1 0.000 -22.944 -33.270 -6.529 -HB1 H8C1 H H 0.000 -22.905 -34.059 -7.293 -HB1 C7 C CH1 0.000 -22.016 -32.211 -6.370 -HB1 H7C1 H H 0.000 -21.137 -32.032 -7.004 -HB1 C6 C CH1 0.000 -22.472 -31.363 -5.355 -HB1 H6C1 H H 0.000 -22.002 -30.419 -5.046 +HB1 RU1 RU1 RU RU 2.00 -21.821 -33.332 -4.561 +HB1 O3 O3 O O 0 -18.441 -34.369 -4.405 +HB1 C4 C4 C C -2 -19.790 -33.946 -4.478 +HB1 C5 C5 C CSP 0 -23.265 -31.761 -5.094 +HB1 C6 C6 C CR15 0 -21.977 -31.391 -5.503 +HB1 C7 C7 C CR15 0 -21.549 -32.323 -6.447 +HB1 C8 C8 C CR15 0 -22.543 -33.279 -6.597 +HB1 C9 C9 C CR15 0 -23.608 -32.932 -5.776 +HB1 N3 N3 N NRD6 0 -21.705 -32.762 -2.523 +HB1 C2 C2 C CR16 0 -21.358 -31.653 -1.886 +HB1 N1 N1 N NR15 0 -22.504 -35.285 -3.812 +HB1 C11 C11 C CR56 0 -22.937 -36.585 -4.011 +HB1 C16 C16 C CR56 0 -23.199 -37.180 -2.759 +HB1 C15 C15 C CR16 0 -23.651 -38.505 -2.727 +HB1 C14 C14 C CR16 0 -23.826 -39.183 -3.913 +HB1 C13 C13 C CR16 0 -23.560 -38.571 -5.136 +HB1 C12 C12 C CR16 0 -23.114 -37.272 -5.208 +HB1 C17 C17 C CR56 0 -22.904 -36.177 -1.760 +HB1 C10 C10 C CR56 0 -22.476 -35.017 -2.465 +HB1 C18 C18 C CR56 0 -22.953 -36.125 -0.360 +HB1 C19 C19 C CR5 0 -23.344 -37.132 0.666 +HB1 O1 O1 O O 0 -23.728 -38.279 0.515 +HB1 C21 C21 C CR56 0 -22.586 -34.953 0.327 +HB1 C20 C20 C CR5 0 -22.747 -35.225 1.782 +HB1 N2 N2 N NR15 0 -23.196 -36.530 1.900 +HB1 O2 O2 O O 0 -22.541 -34.487 2.731 +HB1 C22 C22 C CR66 0 -22.154 -33.782 -0.379 +HB1 C3 C3 C CR66 0 -22.105 -33.833 -1.784 +HB1 C23 C23 C CR16 0 -21.775 -32.581 0.257 +HB1 C1 C1 C CR16 0 -21.374 -31.508 -0.493 +HB1 H6C1 H6C1 H H 0 -21.519 -30.654 -5.190 +HB1 H7C1 H7C1 H H 0 -20.731 -32.340 -6.915 +HB1 H8C1 H8C1 H H 0 -22.474 -34.022 -7.173 +HB1 H9C1 H9C1 H H 0 -24.409 -33.378 -5.678 +HB1 H2 H2 H H 0 -21.083 -30.916 -2.405 +HB1 H1 H1 H H 0 -22.279 -34.718 -4.457 +HB1 H15 H15 H H 0 -23.834 -38.927 -1.911 +HB1 H14 H14 H H 0 -24.131 -40.075 -3.898 +HB1 H13 H13 H H 0 -23.688 -39.057 -5.931 +HB1 H12 H12 H H 0 -22.935 -36.861 -6.037 +HB1 HB HB H H 0 -23.365 -36.922 2.671 +HB1 H23 H23 H H 0 -21.799 -32.521 1.195 +HB1 HA HA H H 0 -21.118 -30.699 -0.088 loop_ _chem_comp_tree.comp_id @@ -69,123 +71,171 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HB1 O2 n/a C20 START -HB1 C20 O2 C21 . -HB1 N2 C20 C19 . -HB1 HB N2 . . -HB1 C19 N2 O1 . -HB1 O1 C19 . . -HB1 C21 C20 C22 . -HB1 C18 C21 C17 . -HB1 C17 C18 C16 . -HB1 C16 C17 C11 . -HB1 C11 C16 C12 . -HB1 C12 C11 C13 . -HB1 H12 C12 . . -HB1 C13 C12 C14 . -HB1 H13 C13 . . -HB1 C14 C13 C15 . -HB1 H14 C14 . . -HB1 C15 C14 H15 . -HB1 H15 C15 . . -HB1 C22 C21 C3 . -HB1 C23 C22 C1 . -HB1 H23 C23 . . -HB1 C1 C23 C2 . -HB1 HA C1 . . -HB1 C2 C1 H2 . -HB1 H2 C2 . . -HB1 C3 C22 C10 . -HB1 N3 C3 . . -HB1 C10 C3 N1 . -HB1 N1 C10 RU1 . -HB1 H1 N1 . . -HB1 RU1 N1 C9 . -HB1 C4 RU1 O3 . -HB1 O3 C4 . . -HB1 C9 RU1 C8 . -HB1 H9C1 C9 . . -HB1 C5 C9 . . -HB1 C8 C9 C7 . -HB1 H8C1 C8 . . -HB1 C7 C8 C6 . -HB1 H7C1 C7 . . -HB1 C6 C7 H6C1 . -HB1 H6C1 C6 . END -HB1 RU1 C5 . ADD -HB1 RU1 C6 . ADD -HB1 RU1 C7 . ADD -HB1 RU1 C8 . ADD -HB1 RU1 N3 . ADD -HB1 C5 C6 . ADD -HB1 N3 C2 . ADD -HB1 N1 C11 . ADD -HB1 C16 C15 . ADD -HB1 C17 C10 . ADD -HB1 C18 C19 . ADD +HB1 O2 n/a C20 START +HB1 C20 O2 C21 . +HB1 N2 C20 C19 . +HB1 HB N2 . . +HB1 C19 N2 O1 . +HB1 O1 C19 . . +HB1 C21 C20 C22 . +HB1 C18 C21 C17 . +HB1 C17 C18 C16 . +HB1 C16 C17 C11 . +HB1 C11 C16 C12 . +HB1 C12 C11 C13 . +HB1 H12 C12 . . +HB1 C13 C12 C14 . +HB1 H13 C13 . . +HB1 C14 C13 C15 . +HB1 H14 C14 . . +HB1 C15 C14 H15 . +HB1 H15 C15 . . +HB1 C22 C21 C3 . +HB1 C23 C22 C1 . +HB1 H23 C23 . . +HB1 C1 C23 C2 . +HB1 HA C1 . . +HB1 C2 C1 H2 . +HB1 H2 C2 . . +HB1 C3 C22 C10 . +HB1 N3 C3 . . +HB1 C10 C3 N1 . +HB1 N1 C10 RU1 . +HB1 H1 N1 . . +HB1 RU1 N1 C9 . +HB1 C4 RU1 O3 . +HB1 O3 C4 . . +HB1 C9 RU1 C8 . +HB1 H9C1 C9 . . +HB1 C5 C9 . . +HB1 C8 C9 C7 . +HB1 H8C1 C8 . . +HB1 C7 C8 C6 . +HB1 H7C1 C7 . . +HB1 C6 C7 H6C1 . +HB1 H6C1 C6 . END +HB1 RU1 C5 . ADD +HB1 RU1 C6 . ADD +HB1 RU1 C7 . ADD +HB1 RU1 C8 . ADD +HB1 RU1 N3 . ADD +HB1 C5 C6 . ADD +HB1 N3 C2 . ADD +HB1 N1 C11 . ADD +HB1 C16 C15 . ADD +HB1 C17 C10 . ADD +HB1 C18 C19 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HB1 O3 O(C) +HB1 C4 C(O) +HB1 C5 C[5](C[5]C[5]H)2{2|H<1>} +HB1 C6 C[5](C[5]C[5]H)(C[5]C[5])(H){2|H<1>} +HB1 C7 C[5](C[5]C[5]H)2(H){1|H<1>} +HB1 C8 C[5](C[5]C[5]H)2(H){1|H<1>} +HB1 C9 C[5](C[5]C[5]H)(C[5]C[5])(H){2|H<1>} +HB1 N3 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>} +HB1 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HB1 N1 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>} +HB1 C11 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>} +HB1 C16 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){3|H<1>,4|C<3>} +HB1 C15 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +HB1 C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +HB1 C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +HB1 C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +HB1 C17 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>} +HB1 C10 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]H){6|C<3>} +HB1 C18 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<3>,1|O<1>,4|C<3>} +HB1 C19 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +HB1 O1 O(C[5]C[5,6a]N[5]) +HB1 C21 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +HB1 C20 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +HB1 N2 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +HB1 O2 O(C[5]C[5,6a]N[5]) +HB1 C22 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<1>,2|N<3>,3|C<3>} +HB1 C3 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){3|H<1>,5|C<3>} +HB1 C23 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +HB1 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +HB1 H6C1 H(C[5]C[5]2) +HB1 H7C1 H(C[5]C[5]2) +HB1 H8C1 H(C[5]C[5]2) +HB1 H9C1 H(C[5]C[5]2) +HB1 H2 H(C[6a]C[6a]N[6a]) +HB1 H1 H(N[5a]C[5a,6a]2) +HB1 H15 H(C[6a]C[5a,6a]C[6a]) +HB1 H14 H(C[6a]C[6a]2) +HB1 H13 H(C[6a]C[6a]2) +HB1 H12 H(C[6a]C[5a,6a]C[6a]) +HB1 HB H(N[5]C[5]2) +HB1 H23 H(C[6a]C[6a,6a]C[6a]) +HB1 HA H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HB1 O3 C4 triple 1.130 0.020 1.130 0.020 -HB1 C4 RU1 single 1.824 0.020 1.824 0.020 -HB1 RU1 C5 single 2.246 0.020 2.246 0.020 -HB1 RU1 C6 single 2.196 0.020 2.196 0.020 -HB1 RU1 C7 single 2.162 0.020 2.162 0.020 -HB1 RU1 C8 single 2.199 0.020 2.199 0.020 -HB1 C9 RU1 single 2.246 0.020 2.246 0.020 -HB1 RU1 N3 single 2.145 0.020 2.145 0.020 -HB1 RU1 N1 single 2.090 0.020 2.090 0.020 -HB1 C5 C6 double 1.500 0.020 1.500 0.020 -HB1 C5 C9 double 1.500 0.020 1.500 0.020 -HB1 C6 C7 single 1.524 0.020 1.524 0.020 -HB1 H6C1 C6 single 1.089 0.010 0.989 0.005 -HB1 C7 C8 double 1.524 0.020 1.524 0.020 -HB1 H7C1 C7 single 1.089 0.010 0.989 0.005 -HB1 C8 C9 single 1.524 0.020 1.524 0.020 -HB1 H8C1 C8 single 1.089 0.010 0.989 0.005 -HB1 H9C1 C9 single 1.089 0.010 0.989 0.005 -HB1 N3 C2 double 1.337 0.020 1.337 0.020 -HB1 N3 C3 single 1.410 0.020 1.410 0.020 -HB1 C2 C1 single 1.390 0.020 1.390 0.020 -HB1 H2 C2 single 1.082 0.013 0.975 0.010 -HB1 N1 C11 single 1.405 0.020 1.405 0.020 -HB1 N1 C10 single 1.405 0.020 1.405 0.020 -HB1 H1 N1 single 1.036 0.016 0.914 0.007 -HB1 C11 C16 single 1.490 0.020 1.490 0.020 -HB1 C12 C11 double 1.390 0.020 1.390 0.020 -HB1 C16 C15 double 1.390 0.020 1.390 0.020 -HB1 C16 C17 single 1.490 0.020 1.490 0.020 -HB1 C15 C14 single 1.390 0.020 1.390 0.020 -HB1 H15 C15 single 1.082 0.013 0.975 0.010 -HB1 C14 C13 double 1.390 0.020 1.390 0.020 -HB1 H14 C14 single 1.082 0.013 0.975 0.010 -HB1 C13 C12 single 1.390 0.020 1.390 0.020 -HB1 H13 C13 single 1.082 0.013 0.975 0.010 -HB1 H12 C12 single 1.082 0.013 0.975 0.010 -HB1 C17 C10 single 1.490 0.020 1.490 0.020 -HB1 C17 C18 double 1.490 0.020 1.490 0.020 -HB1 C10 C3 double 1.390 0.020 1.390 0.020 -HB1 C18 C19 single 1.490 0.020 1.490 0.020 -HB1 C18 C21 single 1.490 0.020 1.490 0.020 -HB1 O1 C19 double 1.285 0.020 1.285 0.020 -HB1 C19 N2 single 1.340 0.020 1.340 0.020 -HB1 C21 C20 single 1.490 0.020 1.490 0.020 -HB1 C22 C21 double 1.390 0.020 1.390 0.020 -HB1 N2 C20 single 1.340 0.020 1.340 0.020 -HB1 C20 O2 double 1.285 0.020 1.285 0.020 -HB1 HB N2 single 1.016 0.010 0.899 0.007 -HB1 C3 C22 single 1.490 0.020 1.490 0.020 -HB1 C23 C22 single 1.390 0.020 1.390 0.020 -HB1 C1 C23 double 1.390 0.020 1.390 0.020 -HB1 H23 C23 single 1.082 0.013 0.975 0.010 -HB1 HA C1 single 1.082 0.013 0.975 0.010 +HB1 C4 RU1 SING n 2.02 0.17 2.02 0.17 +HB1 RU1 C5 SING n 2.22 0.05 2.22 0.05 +HB1 RU1 C6 SING n 2.18 0.03 2.18 0.03 +HB1 RU1 C7 SING n 2.17 0.02 2.17 0.02 +HB1 RU1 C8 SING n 2.18 0.03 2.18 0.03 +HB1 RU1 C9 SING n 2.22 0.05 2.22 0.05 +HB1 RU1 N3 SING n 2.09 0.09 2.09 0.09 +HB1 RU1 N1 SING n 2.09 0.09 2.09 0.09 +HB1 O3 C4 DOUBLE n 1.414 0.0200 1.414 0.0200 +HB1 C5 C6 DOUBLE n 1.395 0.0200 1.395 0.0200 +HB1 C5 C9 DOUBLE n 1.395 0.0200 1.395 0.0200 +HB1 C6 C7 SINGLE n 1.376 0.0200 1.376 0.0200 +HB1 C7 C8 DOUBLE n 1.363 0.0200 1.363 0.0200 +HB1 C8 C9 SINGLE n 1.376 0.0200 1.376 0.0200 +HB1 N3 C2 DOUBLE y 1.325 0.0100 1.325 0.0100 +HB1 N3 C3 SINGLE y 1.360 0.0100 1.360 0.0100 +HB1 C2 C1 SINGLE y 1.402 0.0103 1.402 0.0103 +HB1 N1 C11 SINGLE y 1.385 0.0100 1.385 0.0100 +HB1 N1 C10 SINGLE y 1.374 0.0109 1.374 0.0109 +HB1 C11 C16 DOUBLE y 1.411 0.0116 1.411 0.0116 +HB1 C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 +HB1 C16 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +HB1 C16 C17 SINGLE y 1.443 0.0100 1.443 0.0100 +HB1 C15 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +HB1 C14 C13 SINGLE y 1.394 0.0120 1.394 0.0120 +HB1 C13 C12 DOUBLE y 1.376 0.0101 1.376 0.0101 +HB1 C17 C10 SINGLE y 1.420 0.0200 1.420 0.0200 +HB1 C17 C18 DOUBLE y 1.398 0.0100 1.398 0.0100 +HB1 C10 C3 DOUBLE y 1.416 0.0100 1.416 0.0100 +HB1 C18 C19 SINGLE n 1.483 0.0172 1.483 0.0172 +HB1 C18 C21 SINGLE y 1.401 0.0200 1.401 0.0200 +HB1 C19 O1 DOUBLE n 1.220 0.0100 1.220 0.0100 +HB1 C19 N2 SINGLE n 1.382 0.0147 1.382 0.0147 +HB1 C21 C20 SINGLE n 1.486 0.0129 1.486 0.0129 +HB1 C21 C22 DOUBLE y 1.426 0.0181 1.426 0.0181 +HB1 C20 N2 SINGLE n 1.386 0.0106 1.386 0.0106 +HB1 C20 O2 DOUBLE n 1.219 0.0100 1.219 0.0100 +HB1 C22 C3 SINGLE y 1.406 0.0111 1.406 0.0111 +HB1 C22 C23 SINGLE y 1.410 0.0109 1.410 0.0109 +HB1 C23 C1 DOUBLE y 1.371 0.0100 1.371 0.0100 +HB1 C6 H6C1 SINGLE n 1.085 0.0150 0.922 0.0200 +HB1 C7 H7C1 SINGLE n 1.085 0.0150 0.943 0.0180 +HB1 C8 H8C1 SINGLE n 1.085 0.0150 0.943 0.0180 +HB1 C9 H9C1 SINGLE n 1.085 0.0150 0.922 0.0200 +HB1 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +HB1 N1 H1 SINGLE n 1.013 0.0120 0.892 0.0200 +HB1 C15 H15 SINGLE n 1.085 0.0150 0.941 0.0165 +HB1 C14 H14 SINGLE n 1.085 0.0150 0.943 0.0167 +HB1 C13 H13 SINGLE n 1.085 0.0150 0.941 0.0176 +HB1 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0181 +HB1 N2 HB SINGLE n 1.013 0.0120 0.881 0.0200 +HB1 C23 H23 SINGLE n 1.085 0.0150 0.941 0.0100 +HB1 C1 HA SINGLE n 1.085 0.0150 0.941 0.0183 loop_ _chem_comp_angle.comp_id @@ -194,125 +244,106 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HB1 O2 C20 N2 108.000 3.000 -HB1 O2 C20 C21 108.000 3.000 -HB1 N2 C20 C21 108.000 3.000 -HB1 C20 N2 HB 126.000 3.000 -HB1 C20 N2 C19 108.000 3.000 -HB1 HB N2 C19 126.000 3.000 -HB1 N2 C19 O1 108.000 3.000 -HB1 N2 C19 C18 108.000 3.000 -HB1 O1 C19 C18 108.000 3.000 -HB1 C20 C21 C18 108.000 3.000 -HB1 C20 C21 C22 120.000 3.000 -HB1 C18 C21 C22 120.000 3.000 -HB1 C21 C18 C17 120.000 3.000 -HB1 C21 C18 C19 108.000 3.000 -HB1 C17 C18 C19 108.000 3.000 -HB1 C18 C17 C16 120.000 3.000 -HB1 C18 C17 C10 120.000 3.000 -HB1 C16 C17 C10 120.000 3.000 -HB1 C17 C16 C11 120.000 3.000 -HB1 C17 C16 C15 120.000 3.000 -HB1 C11 C16 C15 120.000 3.000 -HB1 C16 C11 C12 120.000 3.000 -HB1 C16 C11 N1 120.000 3.000 -HB1 C12 C11 N1 120.000 3.000 -HB1 C11 C12 H12 120.000 3.000 -HB1 C11 C12 C13 120.000 3.000 -HB1 H12 C12 C13 120.000 3.000 -HB1 C12 C13 H13 120.000 3.000 -HB1 C12 C13 C14 120.000 3.000 -HB1 H13 C13 C14 120.000 3.000 -HB1 C13 C14 H14 120.000 3.000 -HB1 C13 C14 C15 120.000 3.000 -HB1 H14 C14 C15 120.000 3.000 -HB1 C14 C15 H15 120.000 3.000 -HB1 C14 C15 C16 120.000 3.000 -HB1 H15 C15 C16 120.000 3.000 -HB1 C21 C22 C23 120.000 3.000 -HB1 C21 C22 C3 120.000 3.000 -HB1 C23 C22 C3 120.000 3.000 -HB1 C22 C23 H23 120.000 3.000 -HB1 C22 C23 C1 120.000 3.000 -HB1 H23 C23 C1 120.000 3.000 -HB1 C23 C1 HA 120.000 3.000 -HB1 C23 C1 C2 120.000 3.000 -HB1 HA C1 C2 120.000 3.000 -HB1 C1 C2 H2 120.000 3.000 -HB1 C1 C2 N3 120.000 3.000 -HB1 H2 C2 N3 120.000 3.000 -HB1 C22 C3 N3 120.000 3.000 -HB1 C22 C3 C10 120.000 3.000 -HB1 N3 C3 C10 120.000 3.000 -HB1 C3 N3 RU1 120.000 3.000 -HB1 C3 N3 C2 120.000 3.000 -HB1 RU1 N3 C2 120.000 3.000 -HB1 C3 C10 N1 120.000 3.000 -HB1 C3 C10 C17 120.000 3.000 -HB1 N1 C10 C17 120.000 3.000 -HB1 C10 N1 H1 109.500 3.000 -HB1 C10 N1 RU1 109.500 3.000 -HB1 C10 N1 C11 109.500 3.000 -HB1 H1 N1 RU1 109.500 3.000 -HB1 H1 N1 C11 109.500 3.000 -HB1 RU1 N1 C11 109.500 3.000 -HB1 N1 RU1 C4 95.861 3.000 -HB1 N1 RU1 C9 95.932 3.000 -HB1 N1 RU1 C5 116.857 3.000 -HB1 N1 RU1 C6 154.432 3.000 -HB1 N1 RU1 C7 145.159 3.000 -HB1 N1 RU1 C8 108.428 3.000 -HB1 N1 RU1 N3 79.416 3.000 -HB1 C4 RU1 C9 145.842 3.000 -HB1 C5 RU1 C6 39.450 3.000 -HB1 C5 RU1 C7 62.704 3.000 -HB1 C6 RU1 C7 40.925 3.000 -HB1 C5 RU1 C8 62.398 3.000 -HB1 C6 RU1 C8 62.769 3.000 -HB1 C7 RU1 C8 40.900 3.000 -HB1 C5 RU1 N3 92.982 3.000 -HB1 C6 RU1 N3 99.808 3.000 -HB1 C7 RU1 N3 134.442 3.000 -HB1 C8 RU1 N3 155.255 3.000 -HB1 C4 RU1 C5 147.280 3.000 -HB1 C9 RU1 C5 39.017 3.000 -HB1 C4 RU1 C6 109.671 3.000 -HB1 C9 RU1 C6 62.078 3.000 -HB1 C4 RU1 C7 90.611 3.000 -HB1 C9 RU1 C7 62.438 3.000 -HB1 C4 RU1 C8 108.648 3.000 -HB1 C9 RU1 C8 40.093 3.000 -HB1 C4 RU1 N3 93.398 3.000 -HB1 C9 RU1 N3 120.265 3.000 -HB1 RU1 C4 O3 180.000 3.000 -HB1 RU1 C9 H9C1 109.500 3.000 -HB1 RU1 C9 C5 70.510 3.000 -HB1 RU1 C9 C8 68.290 3.000 -HB1 H9C1 C9 C5 108.810 3.000 -HB1 H9C1 C9 C8 108.340 3.000 -HB1 C5 C9 C8 109.470 3.000 -HB1 C9 C5 RU1 70.473 3.000 -HB1 C9 C5 C6 120.000 3.000 -HB1 RU1 C5 C6 68.474 3.000 -HB1 C9 C8 H8C1 108.340 3.000 -HB1 C9 C8 C7 111.000 3.000 -HB1 C9 C8 RU1 71.617 3.000 -HB1 H8C1 C8 C7 108.340 3.000 -HB1 H8C1 C8 RU1 109.500 3.000 -HB1 C7 C8 RU1 68.276 3.000 -HB1 C8 C7 H7C1 108.340 3.000 -HB1 C8 C7 C6 111.000 3.000 -HB1 C8 C7 RU1 70.825 3.000 -HB1 H7C1 C7 C6 108.340 3.000 -HB1 H7C1 C7 RU1 109.500 3.000 -HB1 C6 C7 RU1 70.725 3.000 -HB1 C7 C6 H6C1 108.340 3.000 -HB1 C7 C6 RU1 68.350 3.000 -HB1 C7 C6 C5 109.470 3.000 -HB1 RU1 C6 C5 72.076 3.000 -HB1 H6C1 C6 RU1 109.500 3.000 -HB1 H6C1 C6 C5 108.810 3.000 +HB1 RU1 C4 O3 180.00 5.0 +HB1 C6 C5 C9 107.793 3.00 +HB1 C5 C6 C7 107.869 3.00 +HB1 C5 C6 H6C1 124.562 3.00 +HB1 C7 C6 H6C1 127.569 3.00 +HB1 C6 C7 C8 108.235 2.94 +HB1 C6 C7 H7C1 127.923 3.00 +HB1 C8 C7 H7C1 123.842 3.00 +HB1 C7 C8 C9 108.235 2.94 +HB1 C7 C8 H8C1 123.842 3.00 +HB1 C9 C8 H8C1 127.923 3.00 +HB1 C5 C9 C8 107.869 3.00 +HB1 C5 C9 H9C1 124.562 3.00 +HB1 C8 C9 H9C1 127.569 3.00 +HB1 C2 N3 C3 117.197 1.50 +HB1 N3 C2 C1 124.081 1.50 +HB1 N3 C2 H2 117.794 1.50 +HB1 C1 C2 H2 118.125 1.50 +HB1 C11 N1 C10 108.712 1.50 +HB1 C11 N1 H1 125.298 1.50 +HB1 C10 N1 H1 125.990 1.77 +HB1 N1 C11 C16 108.858 1.50 +HB1 N1 C11 C12 129.234 1.50 +HB1 C16 C11 C12 121.908 1.50 +HB1 C11 C16 C15 119.293 1.50 +HB1 C11 C16 C17 106.894 1.50 +HB1 C15 C16 C17 133.813 1.94 +HB1 C16 C15 C14 118.990 1.50 +HB1 C16 C15 H15 120.467 1.50 +HB1 C14 C15 H15 120.544 1.50 +HB1 C15 C14 C13 120.866 1.50 +HB1 C15 C14 H14 119.680 1.50 +HB1 C13 C14 H14 119.454 1.50 +HB1 C14 C13 C12 121.541 1.50 +HB1 C14 C13 H13 119.289 1.50 +HB1 C12 C13 H13 119.171 1.50 +HB1 C11 C12 C13 117.403 1.50 +HB1 C11 C12 H12 121.173 1.50 +HB1 C13 C12 H12 121.424 1.50 +HB1 C16 C17 C10 107.453 1.50 +HB1 C16 C17 C18 132.446 3.00 +HB1 C10 C17 C18 120.102 2.48 +HB1 N1 C10 C17 108.083 1.50 +HB1 N1 C10 C3 130.984 1.60 +HB1 C17 C10 C3 120.933 1.50 +HB1 C17 C18 C19 131.437 1.50 +HB1 C17 C18 C21 120.677 1.92 +HB1 C19 C18 C21 107.887 2.09 +HB1 C18 C19 O1 128.332 1.50 +HB1 C18 C19 N2 106.348 1.50 +HB1 O1 C19 N2 125.320 2.97 +HB1 C18 C21 C20 107.887 2.09 +HB1 C18 C21 C22 120.929 3.00 +HB1 C20 C21 C22 131.184 1.50 +HB1 C21 C20 N2 106.743 1.50 +HB1 C21 C20 O2 128.654 1.50 +HB1 N2 C20 O2 124.604 1.50 +HB1 C19 N2 C20 111.136 1.50 +HB1 C19 N2 HB 124.685 1.50 +HB1 C20 N2 HB 124.179 3.00 +HB1 C21 C22 C3 117.921 1.50 +HB1 C21 C22 C23 123.075 1.50 +HB1 C3 C22 C23 119.004 2.14 +HB1 N3 C3 C10 119.504 1.50 +HB1 N3 C3 C22 121.056 1.50 +HB1 C10 C3 C22 119.440 2.95 +HB1 C22 C23 C1 120.295 1.50 +HB1 C22 C23 H23 119.373 1.50 +HB1 C1 C23 H23 120.331 1.50 +HB1 C2 C1 C23 118.366 1.50 +HB1 C2 C1 HA 120.722 1.50 +HB1 C23 C1 HA 120.912 1.50 +HB1 C9 RU1 C7 62.837 1.245 +HB1 C9 RU1 C8 37.725 1.031 +HB1 C9 RU1 C6 62.843 1.666 +HB1 C9 RU1 N1 95.752 3.336 +HB1 C9 RU1 C4 147.961 7.119 +HB1 C9 RU1 C5 36.939 1.294 +HB1 C9 RU1 N3 120.61 7.698 +HB1 C7 RU1 C8 38.046 0.615 +HB1 C7 RU1 C6 38.046 0.615 +HB1 C7 RU1 N1 137.929 10.101 +HB1 C7 RU1 C4 93.56 4.205 +HB1 C7 RU1 C5 62.837 1.245 +HB1 C7 RU1 N3 137.929 10.101 +HB1 C8 RU1 C6 63.743 1.114 +HB1 C8 RU1 N1 103.178 6.657 +HB1 C8 RU1 C4 111.204 6.805 +HB1 C8 RU1 C5 62.843 1.666 +HB1 C8 RU1 N3 154.721 5.169 +HB1 C6 RU1 N1 154.721 5.169 +HB1 C6 RU1 C4 111.204 6.805 +HB1 C6 RU1 C5 37.725 1.031 +HB1 C6 RU1 N3 103.178 6.657 +HB1 N1 RU1 C4 90.674 5.503 +HB1 N1 RU1 C5 120.61 7.698 +HB1 N1 RU1 N3 83.369 7.324 +HB1 C4 RU1 C5 147.961 7.119 +HB1 C4 RU1 N3 90.674 5.503 +HB1 C5 RU1 N3 95.752 3.336 loop_ _chem_comp_tor.comp_id @@ -324,94 +355,192 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HB1 CONST_1 O2 C20 N2 C19 180.000 0.000 0 -HB1 CONST_2 C20 N2 C19 O1 180.000 0.000 0 -HB1 CONST_3 O2 C20 C21 C22 0.000 0.000 0 -HB1 CONST_4 C20 C21 C18 C17 180.000 0.000 0 -HB1 CONST_5 C21 C18 C19 N2 0.000 0.000 0 -HB1 CONST_6 C21 C18 C17 C16 180.000 0.000 0 -HB1 CONST_7 C18 C17 C10 C3 0.000 0.000 0 -HB1 CONST_8 C18 C17 C16 C11 180.000 0.000 0 -HB1 CONST_9 C17 C16 C15 C14 180.000 0.000 0 -HB1 CONST_10 C17 C16 C11 C12 180.000 0.000 0 -HB1 CONST_11 C16 C11 C12 C13 0.000 0.000 0 -HB1 CONST_12 C11 C12 C13 C14 0.000 0.000 0 -HB1 CONST_13 C12 C13 C14 C15 0.000 0.000 0 -HB1 CONST_14 C13 C14 C15 C16 0.000 0.000 0 -HB1 CONST_15 C20 C21 C22 C3 -178.468 0.000 0 -HB1 CONST_16 C21 C22 C23 C1 180.000 0.000 0 -HB1 CONST_17 C22 C23 C1 C2 0.000 0.000 0 -HB1 CONST_18 C23 C1 C2 N3 0.000 0.000 0 -HB1 CONST_19 C21 C22 C3 C10 2.013 0.000 0 -HB1 CONST_20 C22 C3 N3 RU1 180.000 0.000 0 -HB1 CONST_21 C3 N3 C2 C1 0.000 0.000 0 -HB1 CONST_22 C22 C3 C10 N1 -179.985 0.000 0 -HB1 CONST_23 C3 C10 N1 RU1 -4.592 0.000 0 -HB1 CONST_24 C10 N1 C11 C16 -1.674 0.000 0 -HB1 var_1 C10 N1 RU1 C9 -115.515 20.000 1 -HB1 var_2 N1 RU1 C5 C9 -61.032 20.000 1 -HB1 var_3 N1 RU1 C6 C7 -113.465 20.000 1 -HB1 var_4 N1 RU1 C7 C8 19.255 20.000 1 -HB1 var_5 N1 RU1 C8 C9 75.020 20.000 1 -HB1 CONST_25 N1 RU1 N3 C3 -3.628 0.000 0 -HB1 var_6 N1 RU1 C4 O3 131.438 20.000 1 -HB1 var_7 N1 RU1 C9 C8 -112.866 20.000 1 -HB1 var_8 C9 C5 C6 C7 -0.561 20.000 3 -HB1 var_9 RU1 C9 C8 C7 -61.628 20.000 3 -HB1 var_10 C9 C8 C7 C6 -0.045 20.000 3 -HB1 var_11 C8 C7 C6 RU1 63.874 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HB1 chir_01 C6 RU1 C5 C7 positiv -HB1 chir_02 C7 RU1 C6 C8 positiv -HB1 chir_03 C8 RU1 C7 C9 positiv -HB1 chir_04 C9 RU1 C5 C8 negativ -HB1 chir_05 N1 RU1 C11 C10 positiv +HB1 const_sp2_sp2_5 N1 C11 C16 C17 0.000 0.0 1 +HB1 const_sp2_sp2_8 C12 C11 C16 C15 0.000 0.0 1 +HB1 const_97 C16 C11 C12 C13 0.000 0.0 1 +HB1 const_100 N1 C11 C12 H12 0.000 0.0 1 +HB1 const_33 C14 C15 C16 C11 0.000 0.0 1 +HB1 const_36 H15 C15 C16 C17 0.000 0.0 1 +HB1 const_sp2_sp2_9 C11 C16 C17 C10 0.000 0.0 1 +HB1 const_12 C15 C16 C17 C18 0.000 0.0 1 +HB1 const_37 C13 C14 C15 C16 0.000 0.0 1 +HB1 const_40 H14 C14 C15 H15 0.000 0.0 1 +HB1 const_41 C12 C13 C14 C15 0.000 0.0 1 +HB1 const_44 H13 C13 C14 H14 0.000 0.0 1 +HB1 const_45 C11 C12 C13 C14 0.000 0.0 1 +HB1 const_48 H12 C12 C13 H13 0.000 0.0 1 +HB1 const_13 N1 C10 C17 C16 0.000 0.0 1 +HB1 const_16 C3 C10 C17 C18 0.000 0.0 1 +HB1 const_101 C10 C17 C18 C21 0.000 0.0 1 +HB1 const_104 C16 C17 C18 C19 0.000 0.0 1 +HB1 const_17 C17 C10 C3 C22 0.000 0.0 1 +HB1 const_20 N1 C10 C3 N3 0.000 0.0 1 +HB1 sp2_sp2_49 C21 C18 C19 N2 0.000 5.0 1 +HB1 sp2_sp2_52 C17 C18 C19 O1 0.000 5.0 1 +HB1 const_29 C17 C18 C21 C22 0.000 0.0 1 +HB1 const_32 C19 C18 C21 C20 0.000 0.0 1 +HB1 sp2_sp2_53 C18 C19 N2 C20 0.000 5.0 1 +HB1 sp2_sp2_56 O1 C19 N2 HB 0.000 5.0 1 +HB1 sp2_sp2_61 N2 C20 C21 C18 0.000 5.0 1 +HB1 sp2_sp2_64 O2 C20 C21 C22 0.000 5.0 1 +HB1 const_25 C18 C21 C22 C3 0.000 0.0 1 +HB1 const_28 C20 C21 C22 C23 0.000 0.0 1 +HB1 sp2_sp2_57 C21 C20 N2 C19 0.000 5.0 1 +HB1 sp2_sp2_60 O2 C20 N2 HB 0.000 5.0 1 +HB1 const_21 C21 C22 C3 C10 0.000 0.0 1 +HB1 const_24 C23 C22 C3 N3 0.000 0.0 1 +HB1 const_75 C3 C22 C23 C1 0.000 0.0 1 +HB1 const_78 C21 C22 C23 H23 0.000 0.0 1 +HB1 const_71 C2 C1 C23 C22 0.000 0.0 1 +HB1 const_74 HA C1 C23 H23 0.000 0.0 1 +HB1 other_tor_1 C9 C5 C6 C7 0.000 20.0 1 +HB1 other_tor_3 C6 C5 C9 C8 0.000 20.0 1 +HB1 sp2_sp2_79 C5 C6 C7 C8 0.000 5.0 1 +HB1 sp2_sp2_82 H6C1 C6 C7 H7C1 0.000 5.0 1 +HB1 sp2_sp2_83 C6 C7 C8 C9 0.000 5.0 1 +HB1 sp2_sp2_86 H7C1 C7 C8 H8C1 0.000 5.0 1 +HB1 sp2_sp2_87 C7 C8 C9 C5 0.000 5.0 1 +HB1 sp2_sp2_90 H8C1 C8 C9 H9C1 0.000 5.0 1 +HB1 const_91 C22 C3 N3 C2 0.000 0.0 1 +HB1 const_65 C1 C2 N3 C3 0.000 0.0 1 +HB1 const_67 C23 C1 C2 N3 0.000 0.0 1 +HB1 const_70 HA C1 C2 H2 0.000 0.0 1 +HB1 const_sp2_sp2_1 C16 C11 N1 C10 0.000 0.0 1 +HB1 const_sp2_sp2_4 C12 C11 N1 H1 0.000 0.0 1 +HB1 const_93 C17 C10 N1 C11 0.000 0.0 1 +HB1 const_96 C3 C10 N1 H1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HB1 plan-1 C5 0.020 -HB1 plan-1 RU1 0.020 -HB1 plan-1 C6 0.020 -HB1 plan-1 C9 0.020 -HB1 plan-2 N3 0.020 -HB1 plan-2 RU1 0.020 -HB1 plan-2 C2 0.020 -HB1 plan-2 C3 0.020 -HB1 plan-2 C23 0.020 -HB1 plan-2 C1 0.020 -HB1 plan-2 H2 0.020 -HB1 plan-2 C10 0.020 -HB1 plan-2 C22 0.020 -HB1 plan-2 H23 0.020 -HB1 plan-2 HA 0.020 -HB1 plan-2 C17 0.020 -HB1 plan-2 C18 0.020 -HB1 plan-2 C21 0.020 -HB1 plan-2 C19 0.020 -HB1 plan-2 C20 0.020 -HB1 plan-2 N2 0.020 -HB1 plan-2 C11 0.020 -HB1 plan-2 N1 0.020 -HB1 plan-2 C16 0.020 -HB1 plan-2 C12 0.020 -HB1 plan-2 C15 0.020 -HB1 plan-2 C14 0.020 -HB1 plan-2 C13 0.020 -HB1 plan-2 H15 0.020 -HB1 plan-2 H14 0.020 -HB1 plan-2 H13 0.020 -HB1 plan-2 H12 0.020 -HB1 plan-2 O1 0.020 -HB1 plan-2 O2 0.020 -HB1 plan-2 HB 0.020 +HB1 plan-1 C11 0.020 +HB1 plan-1 C12 0.020 +HB1 plan-1 C13 0.020 +HB1 plan-1 C14 0.020 +HB1 plan-1 C15 0.020 +HB1 plan-1 C16 0.020 +HB1 plan-1 C17 0.020 +HB1 plan-1 H12 0.020 +HB1 plan-1 H13 0.020 +HB1 plan-1 H14 0.020 +HB1 plan-1 H15 0.020 +HB1 plan-1 N1 0.020 +HB1 plan-2 C10 0.020 +HB1 plan-2 C11 0.020 +HB1 plan-2 C12 0.020 +HB1 plan-2 C15 0.020 +HB1 plan-2 C16 0.020 +HB1 plan-2 C17 0.020 +HB1 plan-2 C18 0.020 +HB1 plan-2 C3 0.020 +HB1 plan-2 H1 0.020 +HB1 plan-2 N1 0.020 +HB1 plan-3 C10 0.020 +HB1 plan-3 C16 0.020 +HB1 plan-3 C17 0.020 +HB1 plan-3 C18 0.020 +HB1 plan-3 C19 0.020 +HB1 plan-3 C20 0.020 +HB1 plan-3 C21 0.020 +HB1 plan-3 C22 0.020 +HB1 plan-3 C23 0.020 +HB1 plan-3 C3 0.020 +HB1 plan-3 N1 0.020 +HB1 plan-3 N3 0.020 +HB1 plan-4 C1 0.020 +HB1 plan-4 C10 0.020 +HB1 plan-4 C2 0.020 +HB1 plan-4 C21 0.020 +HB1 plan-4 C22 0.020 +HB1 plan-4 C23 0.020 +HB1 plan-4 C3 0.020 +HB1 plan-4 H2 0.020 +HB1 plan-4 H23 0.020 +HB1 plan-4 HA 0.020 +HB1 plan-4 N3 0.020 +HB1 plan-5 C5 0.020 +HB1 plan-5 C6 0.020 +HB1 plan-5 C7 0.020 +HB1 plan-5 H6C1 0.020 +HB1 plan-6 C6 0.020 +HB1 plan-6 C7 0.020 +HB1 plan-6 C8 0.020 +HB1 plan-6 H7C1 0.020 +HB1 plan-7 C7 0.020 +HB1 plan-7 C8 0.020 +HB1 plan-7 C9 0.020 +HB1 plan-7 H8C1 0.020 +HB1 plan-8 C5 0.020 +HB1 plan-8 C8 0.020 +HB1 plan-8 C9 0.020 +HB1 plan-8 H9C1 0.020 +HB1 plan-9 C18 0.020 +HB1 plan-9 C19 0.020 +HB1 plan-9 N2 0.020 +HB1 plan-9 O1 0.020 +HB1 plan-10 C20 0.020 +HB1 plan-10 C21 0.020 +HB1 plan-10 N2 0.020 +HB1 plan-10 O2 0.020 +HB1 plan-11 C19 0.020 +HB1 plan-11 C20 0.020 +HB1 plan-11 HB 0.020 +HB1 plan-11 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HB1 ring-1 C11 YES +HB1 ring-1 C16 YES +HB1 ring-1 C15 YES +HB1 ring-1 C14 YES +HB1 ring-1 C13 YES +HB1 ring-1 C12 YES +HB1 ring-2 N1 YES +HB1 ring-2 C11 YES +HB1 ring-2 C16 YES +HB1 ring-2 C17 YES +HB1 ring-2 C10 YES +HB1 ring-3 C17 YES +HB1 ring-3 C10 YES +HB1 ring-3 C18 YES +HB1 ring-3 C21 YES +HB1 ring-3 C22 YES +HB1 ring-3 C3 YES +HB1 ring-4 C18 NO +HB1 ring-4 C19 NO +HB1 ring-4 C21 NO +HB1 ring-4 C20 NO +HB1 ring-4 N2 NO +HB1 ring-5 N3 YES +HB1 ring-5 C2 YES +HB1 ring-5 C22 YES +HB1 ring-5 C3 YES +HB1 ring-5 C23 YES +HB1 ring-5 C1 YES +HB1 ring-6 C5 NO +HB1 ring-6 C6 NO +HB1 ring-6 C7 NO +HB1 ring-6 C8 NO +HB1 ring-6 C9 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HB1 acedrg 289 "dictionary generator" +HB1 acedrg_database 12 "data source" +HB1 rdkit 2019.09.1 "Chemoinformatics tool" +HB1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HB1 servalcat 0.4.62 'optimization tool' diff --git a/h/HBF.cif b/h/HBF.cif new file mode 100644 index 0000000000..44d70811e3 --- /dev/null +++ b/h/HBF.cif @@ -0,0 +1,504 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HBF HBF "ferrocene homobiotin derivative" NON-POLYMER 51 25 . + +data_comp_HBF + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HBF FE1 FE1 FE FE 2.00 -17.322 41.198 18.819 +HBF C11 C11 C C1 0 -17.824 39.757 16.039 +HBF C12 C12 C C1 0 -18.170 40.273 14.857 +HBF C17 C17 C CR5 -1 -18.309 40.172 17.345 +HBF C16 C16 C CR15 0 -18.220 39.387 18.508 +HBF C15 C15 C CR15 0 -18.861 40.086 19.557 +HBF C14 C14 C CR15 0 -19.336 41.296 19.039 +HBF C18 C18 C CR15 0 -18.999 41.338 17.665 +HBF C10 C10 C CH2 0 -17.947 39.626 13.508 +HBF C9 C9 C CH2 0 -17.387 40.549 12.409 +HBF C8 C8 C CH2 0 -15.896 40.931 12.495 +HBF C7 C7 C CH2 0 -14.889 39.876 12.012 +HBF C2 C2 C CH1 0 -13.446 39.971 12.543 +HBF C4 C4 C CH1 0 -12.683 38.644 12.898 +HBF N2 N2 N NH1 0 -12.772 37.576 11.925 +HBF C3 C3 C CR5 0 -11.578 37.176 11.451 +HBF O3 O3 O O 0 -11.386 36.264 10.633 +HBF S1 S1 S S2 0 -12.317 40.774 11.362 +HBF C6 C6 C CH2 0 -10.925 40.373 12.410 +HBF C5 C5 C CH1 0 -11.162 38.948 12.912 +HBF N1 N1 N NH1 0 -10.628 37.936 12.026 +HBF C19 C19 C CR15 0 -16.018 41.194 20.390 +HBF C20 C20 C CR15 0 -15.515 41.999 19.357 +HBF C21 C21 C CR15 0 -15.374 41.223 18.196 +HBF C22 C22 C CR15 -1 -15.763 39.908 18.513 +HBF C23 C23 C CR15 0 -16.165 39.890 19.880 +HBF H1 H1 H H 0 -17.284 38.983 16.035 +HBF H3 H3 H H 0 -18.636 41.088 14.853 +HBF HC16 HC16 H H 0 -17.846 38.523 18.560 +HBF HC15 HC15 H H 0 -18.938 39.797 20.449 +HBF HC14 HC14 H H 0 -19.779 41.970 19.523 +HBF HC18 HC18 H H 0 -19.193 42.040 17.066 +HBF H9 H9 H H 0 -18.800 39.256 13.196 +HBF H10 H10 H H 0 -17.339 38.862 13.617 +HBF H11 H11 H H 0 -17.910 41.380 12.414 +HBF H12 H12 H H 0 -17.546 40.120 11.540 +HBF H13 H13 H H 0 -15.694 41.165 13.429 +HBF H14 H14 H H 0 -15.763 41.749 11.968 +HBF H15 H15 H H 0 -14.855 39.921 11.033 +HBF H16 H16 H H 0 -15.240 38.989 12.242 +HBF H17 H17 H H 0 -13.461 40.533 13.371 +HBF H18 H18 H H 0 -12.972 38.312 13.782 +HBF H19 H19 H H 0 -13.507 37.203 11.669 +HBF H20 H20 H H 0 -10.871 41.003 13.171 +HBF H21 H21 H H 0 -10.079 40.423 11.898 +HBF H22 H22 H H 0 -10.791 38.835 13.820 +HBF H23 H23 H H 0 -9.788 37.822 11.865 +HBF HC19 HC19 H H 0 -16.209 41.471 21.269 +HBF HC20 HC20 H H 0 -15.340 42.922 19.421 +HBF HC21 HC21 H H 0 -15.052 41.522 17.364 +HBF HC22 HC22 H H 0 -15.737 39.171 17.930 +HBF HC23 HC23 H H 0 -16.466 39.140 20.363 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HBF C11 C(C[5a]C[5a]2)(CCH)(H) +HBF C12 C(CC[5a]H)(CCHH)(H) +HBF C17 C[5a](C[5a]C[5a]H)2(CCH){2|H<1>} +HBF C16 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +HBF C15 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +HBF C14 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +HBF C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +HBF C10 C(CCHH)(CCH)(H)2 +HBF C9 C(CCHH)2(H)2 +HBF C8 C(CC[5]HH)(CCHH)(H)2 +HBF C7 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +HBF C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +HBF C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +HBF N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +HBF C3 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +HBF O3 O(C[5]N[5]2) +HBF S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +HBF C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +HBF C5 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +HBF N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +HBF C19 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF C20 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF C21 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF C22 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF C23 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HBF H1 H(CC[5a]C) +HBF H3 H(CCC) +HBF HC16 H(C[5a]C[5a]2) +HBF HC15 H(C[5a]C[5a]2) +HBF HC14 H(C[5a]C[5a]2) +HBF HC18 H(C[5a]C[5a]2) +HBF H9 H(CCCH) +HBF H10 H(CCCH) +HBF H11 H(CCCH) +HBF H12 H(CCCH) +HBF H13 H(CCCH) +HBF H14 H(CCCH) +HBF H15 H(CC[5]CH) +HBF H16 H(CC[5]CH) +HBF H17 H(C[5]C[5,5]S[5]C) +HBF H18 H(C[5,5]C[5,5]C[5]N[5]) +HBF H19 H(N[5]C[5,5]C[5]) +HBF H20 H(C[5]C[5,5]S[5]H) +HBF H21 H(C[5]C[5,5]S[5]H) +HBF H22 H(C[5,5]C[5,5]C[5]N[5]) +HBF H23 H(N[5]C[5,5]C[5]) +HBF HC19 H(C[5a]C[5a]2) +HBF HC20 H(C[5a]C[5a]2) +HBF HC21 H(C[5a]C[5a]2) +HBF HC22 H(C[5a]C[5a]2) +HBF HC23 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HBF C17 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C16 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C15 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C14 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C18 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C19 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C20 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C21 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C22 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C23 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C11 C12 DOUBLE n 1.320 0.0200 1.320 0.0200 +HBF C11 C17 SINGLE n 1.447 0.0140 1.447 0.0140 +HBF C12 C10 SINGLE n 1.502 0.0182 1.502 0.0182 +HBF C17 C16 SINGLE y 1.391 0.0155 1.391 0.0155 +HBF C17 C18 SINGLE y 1.391 0.0155 1.391 0.0155 +HBF C16 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +HBF C15 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +HBF C14 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +HBF C10 C9 SINGLE n 1.532 0.0148 1.532 0.0148 +HBF C9 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +HBF C8 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +HBF C7 C2 SINGLE n 1.519 0.0178 1.519 0.0178 +HBF C2 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +HBF C2 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +HBF C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +HBF C4 C5 SINGLE n 1.547 0.0194 1.547 0.0194 +HBF N2 C3 SINGLE n 1.346 0.0100 1.346 0.0100 +HBF C3 O3 DOUBLE n 1.240 0.0100 1.240 0.0100 +HBF C3 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +HBF S1 C6 SINGLE n 1.787 0.0200 1.787 0.0200 +HBF C6 C5 SINGLE n 1.529 0.0100 1.529 0.0100 +HBF C5 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +HBF C19 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +HBF C19 C23 DOUBLE y 1.411 0.0182 1.411 0.0182 +HBF C20 C21 DOUBLE y 1.411 0.0182 1.411 0.0182 +HBF C21 C22 SINGLE y 1.411 0.0182 1.411 0.0182 +HBF C22 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +HBF C11 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +HBF C12 H3 SINGLE n 1.085 0.0150 0.940 0.0118 +HBF C16 HC16 SINGLE n 1.085 0.0150 0.943 0.0157 +HBF C15 HC15 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C14 HC14 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C18 HC18 SINGLE n 1.085 0.0150 0.943 0.0157 +HBF C10 H9 SINGLE n 1.092 0.0100 0.981 0.0200 +HBF C10 H10 SINGLE n 1.092 0.0100 0.981 0.0200 +HBF C9 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +HBF C9 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +HBF C8 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +HBF C8 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +HBF C7 H15 SINGLE n 1.092 0.0100 0.980 0.0163 +HBF C7 H16 SINGLE n 1.092 0.0100 0.980 0.0163 +HBF C2 H17 SINGLE n 1.092 0.0100 1.000 0.0100 +HBF C4 H18 SINGLE n 1.092 0.0100 0.987 0.0184 +HBF N2 H19 SINGLE n 1.013 0.0120 0.863 0.0172 +HBF C6 H20 SINGLE n 1.092 0.0100 0.990 0.0100 +HBF C6 H21 SINGLE n 1.092 0.0100 0.990 0.0100 +HBF C5 H22 SINGLE n 1.092 0.0100 0.987 0.0184 +HBF N1 H23 SINGLE n 1.013 0.0120 0.863 0.0172 +HBF C19 HC19 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C20 HC20 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C21 HC21 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C22 HC22 SINGLE n 1.085 0.0150 0.941 0.0156 +HBF C23 HC23 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HBF C12 C11 C17 126.007 1.50 +HBF C12 C11 H1 117.737 1.50 +HBF C17 C11 H1 116.255 1.61 +HBF C11 C12 C10 124.821 3.00 +HBF C11 C12 H3 118.012 1.50 +HBF C10 C12 H3 117.167 2.60 +HBF C11 C17 C16 126.159 3.00 +HBF C11 C17 C18 126.159 3.00 +HBF C16 C17 C18 107.682 2.33 +HBF C17 C16 C15 108.153 1.50 +HBF C17 C16 HC16 125.505 3.00 +HBF C15 C16 HC16 126.343 2.30 +HBF C16 C15 C14 108.006 1.50 +HBF C16 C15 HC15 125.997 2.30 +HBF C14 C15 HC15 125.997 2.30 +HBF C15 C14 C18 108.006 1.50 +HBF C15 C14 HC14 125.997 2.30 +HBF C18 C14 HC14 125.997 2.30 +HBF C17 C18 C14 108.153 1.50 +HBF C17 C18 HC18 125.505 3.00 +HBF C14 C18 HC18 126.343 2.30 +HBF C12 C10 C9 113.317 3.00 +HBF C12 C10 H9 108.928 1.50 +HBF C12 C10 H10 108.928 1.50 +HBF C9 C10 H9 108.792 1.50 +HBF C9 C10 H10 108.792 1.50 +HBF H9 C10 H10 107.682 2.95 +HBF C10 C9 C8 113.986 3.00 +HBF C10 C9 H11 108.616 1.50 +HBF C10 C9 H12 108.616 1.50 +HBF C8 C9 H11 108.606 1.80 +HBF C8 C9 H12 108.606 1.80 +HBF H11 C9 H12 107.566 1.82 +HBF C9 C8 C7 112.579 3.00 +HBF C9 C8 H13 108.661 1.50 +HBF C9 C8 H14 108.661 1.50 +HBF C7 C8 H13 109.093 1.50 +HBF C7 C8 H14 109.093 1.50 +HBF H13 C8 H14 107.572 1.94 +HBF C8 C7 C2 114.367 3.00 +HBF C8 C7 H15 108.645 1.50 +HBF C8 C7 H16 108.645 1.50 +HBF C2 C7 H15 108.636 1.50 +HBF C2 C7 H16 108.636 1.50 +HBF H15 C7 H16 107.591 1.50 +HBF C7 C2 C4 115.638 3.00 +HBF C7 C2 S1 112.468 3.00 +HBF C7 C2 H17 107.958 1.50 +HBF C4 C2 S1 104.439 3.00 +HBF C4 C2 H17 108.008 1.50 +HBF S1 C2 H17 107.905 1.50 +HBF C2 C4 N2 114.000 3.00 +HBF C2 C4 C5 108.461 1.50 +HBF C2 C4 H18 110.742 1.50 +HBF N2 C4 C5 102.833 1.50 +HBF N2 C4 H18 110.185 1.50 +HBF C5 C4 H18 110.728 1.50 +HBF C4 N2 C3 113.758 1.58 +HBF C4 N2 H19 124.258 3.00 +HBF C3 N2 H19 121.984 3.00 +HBF N2 C3 O3 125.896 1.55 +HBF N2 C3 N1 108.208 1.50 +HBF O3 C3 N1 125.896 1.55 +HBF C2 S1 C6 89.912 3.00 +HBF S1 C6 C5 106.405 3.00 +HBF S1 C6 H20 110.460 1.50 +HBF S1 C6 H21 110.460 1.50 +HBF C5 C6 H20 110.391 1.50 +HBF C5 C6 H21 110.391 1.50 +HBF H20 C6 H21 108.555 1.50 +HBF C4 C5 C6 108.476 3.00 +HBF C4 C5 N1 102.833 1.50 +HBF C4 C5 H22 110.728 1.50 +HBF C6 C5 N1 114.000 3.00 +HBF C6 C5 H22 110.608 1.50 +HBF N1 C5 H22 110.185 1.50 +HBF C3 N1 C5 113.758 1.58 +HBF C3 N1 H23 121.984 3.00 +HBF C5 N1 H23 124.258 3.00 +HBF C20 C19 C23 108.000 1.50 +HBF C20 C19 HC19 126.000 2.30 +HBF C23 C19 HC19 126.000 2.30 +HBF C19 C20 C21 108.000 1.50 +HBF C19 C20 HC20 126.000 2.30 +HBF C21 C20 HC20 126.000 2.30 +HBF C20 C21 C22 108.000 1.50 +HBF C20 C21 HC21 126.000 2.30 +HBF C22 C21 HC21 126.000 2.30 +HBF C21 C22 C23 108.000 1.50 +HBF C21 C22 HC22 126.000 2.30 +HBF C23 C22 HC22 126.000 2.30 +HBF C19 C23 C22 108.000 1.50 +HBF C19 C23 HC23 126.000 2.30 +HBF C22 C23 HC23 126.000 2.30 +HBF C16 FE1 C15 40.591 0.938 +HBF C16 FE1 C17 40.591 0.938 +HBF C16 FE1 C20 108.238 2.631 +HBF C16 FE1 C21 123.302 5.757 +HBF C16 FE1 C19 123.302 5.757 +HBF C16 FE1 C18 68.277 0.965 +HBF C16 FE1 C22 158.834 7.587 +HBF C16 FE1 C14 68.277 0.965 +HBF C16 FE1 C23 158.834 7.587 +HBF C15 FE1 C17 68.277 0.965 +HBF C15 FE1 C20 123.302 5.757 +HBF C15 FE1 C21 158.834 7.587 +HBF C15 FE1 C19 108.238 2.631 +HBF C15 FE1 C18 68.277 0.965 +HBF C15 FE1 C22 158.834 7.587 +HBF C15 FE1 C14 40.591 0.938 +HBF C15 FE1 C23 123.302 5.757 +HBF C17 FE1 C20 123.302 5.757 +HBF C17 FE1 C21 108.238 2.631 +HBF C17 FE1 C19 158.834 7.587 +HBF C17 FE1 C18 40.591 0.938 +HBF C17 FE1 C22 123.302 5.757 +HBF C17 FE1 C14 68.277 0.965 +HBF C17 FE1 C23 158.834 7.587 +HBF C20 FE1 C21 40.591 0.938 +HBF C20 FE1 C19 40.591 0.938 +HBF C20 FE1 C18 158.834 7.587 +HBF C20 FE1 C22 68.277 0.965 +HBF C20 FE1 C14 158.834 7.587 +HBF C20 FE1 C23 68.277 0.965 +HBF C21 FE1 C19 68.277 0.965 +HBF C21 FE1 C18 123.302 5.757 +HBF C21 FE1 C22 40.591 0.938 +HBF C21 FE1 C14 158.834 7.587 +HBF C21 FE1 C23 68.277 0.965 +HBF C19 FE1 C18 158.834 7.587 +HBF C19 FE1 C22 68.277 0.965 +HBF C19 FE1 C14 123.302 5.757 +HBF C19 FE1 C23 40.591 0.938 +HBF C18 FE1 C22 108.238 2.631 +HBF C18 FE1 C14 40.591 0.938 +HBF C18 FE1 C23 123.302 5.757 +HBF C22 FE1 C14 123.302 5.757 +HBF C22 FE1 C23 40.591 0.938 +HBF C14 FE1 C23 108.238 2.631 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HBF sp2_sp2_41 C17 C11 C12 C10 180.000 5.0 2 +HBF sp2_sp2_44 H1 C11 C12 H3 180.000 5.0 2 +HBF sp2_sp2_45 C12 C11 C17 C16 180.000 5.0 2 +HBF sp2_sp2_48 H1 C11 C17 C18 180.000 5.0 2 +HBF sp3_sp3_58 C4 C2 C7 C8 180.000 10.0 3 +HBF sp3_sp3_5 C7 C2 C4 N2 60.000 10.0 3 +HBF sp3_sp3_68 C7 C2 S1 C6 60.000 10.0 3 +HBF sp2_sp3_2 C3 N2 C4 C2 120.000 20.0 6 +HBF sp3_sp3_10 C2 C4 C5 C6 -60.000 10.0 3 +HBF sp2_sp2_33 N1 C3 N2 C4 0.000 5.0 1 +HBF sp2_sp2_36 O3 C3 N2 H19 0.000 5.0 1 +HBF sp2_sp2_37 N2 C3 N1 C5 0.000 5.0 1 +HBF sp2_sp2_40 O3 C3 N1 H23 0.000 5.0 1 +HBF sp3_sp3_28 C5 C6 S1 C2 -60.000 10.0 3 +HBF sp3_sp3_19 C4 C5 C6 S1 60.000 10.0 3 +HBF sp2_sp3_7 C3 N1 C5 C4 0.000 20.0 6 +HBF sp2_sp3_14 C11 C12 C10 C9 120.000 20.0 6 +HBF const_17 C23 C19 C20 C21 0.000 0.0 1 +HBF const_20 HC19 C19 C20 HC20 0.000 0.0 1 +HBF const_53 C20 C19 C23 C22 0.000 0.0 1 +HBF const_56 HC19 C19 C23 HC23 0.000 0.0 1 +HBF const_21 C19 C20 C21 C22 0.000 0.0 1 +HBF const_24 HC20 C20 C21 HC21 0.000 0.0 1 +HBF const_25 C20 C21 C22 C23 0.000 0.0 1 +HBF const_28 HC21 C21 C22 HC22 0.000 0.0 1 +HBF const_29 C21 C22 C23 C19 0.000 0.0 1 +HBF const_32 HC22 C22 C23 HC23 0.000 0.0 1 +HBF const_sp2_sp2_1 C15 C16 C17 C18 0.000 0.0 1 +HBF const_sp2_sp2_4 HC16 C16 C17 C11 0.000 0.0 1 +HBF const_49 C16 C17 C18 C14 0.000 0.0 1 +HBF const_52 C11 C17 C18 HC18 0.000 0.0 1 +HBF const_sp2_sp2_5 C14 C15 C16 C17 0.000 0.0 1 +HBF const_sp2_sp2_8 HC15 C15 C16 HC16 0.000 0.0 1 +HBF const_sp2_sp2_9 C18 C14 C15 C16 0.000 0.0 1 +HBF const_12 HC14 C14 C15 HC15 0.000 0.0 1 +HBF const_13 C15 C14 C18 C17 0.000 0.0 1 +HBF const_16 HC14 C14 C18 HC18 0.000 0.0 1 +HBF sp3_sp3_31 C12 C10 C9 C8 180.000 10.0 3 +HBF sp3_sp3_40 C7 C8 C9 C10 180.000 10.0 3 +HBF sp3_sp3_49 C2 C7 C8 C9 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HBF chir_1 C2 S1 C4 C7 positive +HBF chir_2 C4 N2 C2 C5 positive +HBF chir_3 C5 N1 C6 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HBF plan-1 C19 0.020 +HBF plan-1 C20 0.020 +HBF plan-1 C21 0.020 +HBF plan-1 C22 0.020 +HBF plan-1 C23 0.020 +HBF plan-1 HC19 0.020 +HBF plan-1 HC20 0.020 +HBF plan-1 HC21 0.020 +HBF plan-1 HC22 0.020 +HBF plan-1 HC23 0.020 +HBF plan-2 C11 0.020 +HBF plan-2 C14 0.020 +HBF plan-2 C15 0.020 +HBF plan-2 C16 0.020 +HBF plan-2 C17 0.020 +HBF plan-2 C18 0.020 +HBF plan-2 HC14 0.020 +HBF plan-2 HC15 0.020 +HBF plan-2 HC16 0.020 +HBF plan-2 HC18 0.020 +HBF plan-3 C11 0.020 +HBF plan-3 C12 0.020 +HBF plan-3 C17 0.020 +HBF plan-3 H1 0.020 +HBF plan-4 C10 0.020 +HBF plan-4 C11 0.020 +HBF plan-4 C12 0.020 +HBF plan-4 H3 0.020 +HBF plan-5 C3 0.020 +HBF plan-5 C4 0.020 +HBF plan-5 H19 0.020 +HBF plan-5 N2 0.020 +HBF plan-6 C3 0.020 +HBF plan-6 N1 0.020 +HBF plan-6 N2 0.020 +HBF plan-6 O3 0.020 +HBF plan-7 C3 0.020 +HBF plan-7 C5 0.020 +HBF plan-7 H23 0.020 +HBF plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HBF ring-1 C2 NO +HBF ring-1 C4 NO +HBF ring-1 S1 NO +HBF ring-1 C6 NO +HBF ring-1 C5 NO +HBF ring-2 C4 NO +HBF ring-2 N2 NO +HBF ring-2 C3 NO +HBF ring-2 C5 NO +HBF ring-2 N1 NO +HBF ring-3 C19 YES +HBF ring-3 C20 YES +HBF ring-3 C21 YES +HBF ring-3 C22 YES +HBF ring-3 C23 YES +HBF ring-4 C17 YES +HBF ring-4 C16 YES +HBF ring-4 C15 YES +HBF ring-4 C14 YES +HBF ring-4 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HBF acedrg 290 "dictionary generator" +HBF acedrg_database 12 "data source" +HBF rdkit 2019.09.1 "Chemoinformatics tool" +HBF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HBF servalcat 0.4.62 'optimization tool' diff --git a/h/HC0.cif b/h/HC0.cif index db4e55cb65..fda2e4c9f3 100644 --- a/h/HC0.cif +++ b/h/HC0.cif @@ -7,42 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HC0 HC0 '2 IRON/2 SULFUR/6 CARBONYL/1 WATER I' NON-POLYMER 24 17 . +HC0 HC0 "2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER" NON-POLYMER 17 15 . data_comp_HC0 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HC0 O7 O O 0.000 47.296 20.401 18.084 -HC0 C7 C C1 0.000 48.140 20.994 18.493 -HC0 H77 H H 0.000 47.606 21.910 18.302 -HC0 FE2 FE FE 0.000 49.549 21.931 19.173 -HC0 S1 S S2 0.000 49.707 23.348 17.350 -HC0 S2 S S2 0.000 51.311 23.213 19.876 -HC0 C6 C C1 0.000 49.578 20.903 20.706 -HC0 H66 H H 0.000 48.840 21.532 21.175 -HC0 O6 O O 0.000 49.636 20.238 21.621 -HC0 C8 C C1 0.000 48.465 23.169 19.909 -HC0 H88 H H 0.000 48.889 22.983 20.881 -HC0 O8 O O 0.000 47.780 23.943 20.339 -HC0 C5 C C 0.000 50.795 20.399 18.390 -HC0 O5 O O 0.000 50.612 19.395 17.923 -HC0 FE1 FE FE 0.000 51.683 22.203 17.717 -HC0 O1 O O 0.000 50.076 25.405 19.007 -HC0 HO12 H H 0.000 49.029 25.736 19.747 -HC0 HO11 H H 0.000 50.304 26.707 18.924 -HC0 C3 C C1 0.000 53.233 21.372 18.209 -HC0 H33 H H 0.000 53.753 21.829 17.384 -HC0 O3 O O 0.000 54.172 20.853 18.528 -HC0 C4 C C1 0.000 51.649 21.479 16.035 -HC0 H44 H H 0.000 52.559 20.936 16.229 -HC0 O4 O O 0.000 51.592 21.050 14.981 +HC0 FE1 FE1 FE FE 10.00 51.293 22.643 17.979 +HC0 FE2 FE2 FE FE 12.00 49.797 21.833 19.028 +HC0 S1 S1 S S -2 49.703 23.296 17.203 +HC0 S2 S2 S S -2 51.699 23.066 19.615 +HC0 O1 O1 O OH2 0 51.986 24.308 16.953 +HC0 O8 O8 O O 0 47.914 23.942 20.814 +HC0 O3 O3 O O 0 54.700 21.832 18.576 +HC0 O4 O4 O O 0 51.893 21.447 14.791 +HC0 O5 O5 O O 0 51.032 19.140 17.530 +HC0 O6 O6 O O 0 50.201 20.079 21.691 +HC0 O7 O7 O O 0 47.082 20.444 18.012 +HC0 C3 C3 C C -2 53.339 22.144 18.350 +HC0 C4 C4 C C -2 51.650 21.932 16.097 +HC0 C5 C5 C C -2 50.818 20.518 18.032 +HC0 C6 C6 C C -2 50.022 20.834 20.508 +HC0 C7 C7 C C -2 48.286 21.045 18.446 +HC0 C8 C8 C C -2 48.703 23.037 20.066 +HC0 HO11 HO11 H H 0 51.861 25.017 17.428 +HC0 HO12 HO12 H H 0 52.836 24.235 16.817 loop_ _chem_comp_tree.comp_id @@ -50,69 +47,88 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HC0 O7 n/a C7 START -HC0 C7 O7 FE2 . -HC0 H77 C7 . . -HC0 FE2 C7 C5 . -HC0 S1 FE2 . . -HC0 S2 FE2 . . -HC0 C6 FE2 O6 . -HC0 H66 C6 . . -HC0 O6 C6 . . -HC0 C8 FE2 O8 . -HC0 H88 C8 . . -HC0 O8 C8 . . -HC0 C5 FE2 FE1 . -HC0 O5 C5 . . -HC0 FE1 C5 C4 . -HC0 O1 FE1 HO11 . -HC0 HO12 O1 . . -HC0 HO11 O1 . . -HC0 C3 FE1 O3 . -HC0 H33 C3 . . -HC0 O3 C3 . . -HC0 C4 FE1 O4 . -HC0 H44 C4 . . -HC0 O4 C4 . END -HC0 FE1 FE2 . ADD -HC0 FE1 S1 . ADD -HC0 FE1 S2 . ADD +HC0 O7 n/a C7 START +HC0 C7 O7 FE2 . +HC0 H77 C7 . . +HC0 FE2 C7 C5 . +HC0 S1 FE2 . . +HC0 S2 FE2 . . +HC0 C6 FE2 O6 . +HC0 H66 C6 . . +HC0 O6 C6 . . +HC0 C8 FE2 O8 . +HC0 H88 C8 . . +HC0 O8 C8 . . +HC0 C5 FE2 FE1 . +HC0 O5 C5 . . +HC0 FE1 C5 C4 . +HC0 O1 FE1 HO11 . +HC0 HO12 O1 . . +HC0 HO11 O1 . . +HC0 C3 FE1 O3 . +HC0 H33 C3 . . +HC0 O3 C3 . . +HC0 C4 FE1 O4 . +HC0 H44 C4 . . +HC0 O4 C4 . END +HC0 FE1 FE2 . ADD +HC0 FE1 S1 . ADD +HC0 FE1 S2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HC0 S1 S +HC0 S2 S +HC0 O1 O(H)2 +HC0 O8 O(C) +HC0 O3 O(C) +HC0 O4 O(C) +HC0 O5 O(C) +HC0 O6 O(C) +HC0 O7 O(C) +HC0 C3 C(O) +HC0 C4 C(O) +HC0 C5 C(O) +HC0 C6 C(O) +HC0 C7 C(O) +HC0 C8 C(O) +HC0 HO11 H(OH) +HC0 HO12 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HC0 FE1 FE2 single 2.470 0.020 2.470 0.020 -HC0 FE1 S1 single 2.235 0.020 2.235 0.020 -HC0 FE1 S2 single 2.235 0.020 2.235 0.020 -HC0 O1 FE1 single 2.040 0.020 2.040 0.020 -HC0 C3 FE1 single 1.900 0.020 1.900 0.020 -HC0 C4 FE1 single 1.900 0.020 1.900 0.020 -HC0 FE1 C5 single 1.900 0.020 1.900 0.020 -HC0 S1 FE2 single 2.235 0.020 2.235 0.020 -HC0 S2 FE2 single 2.235 0.020 2.235 0.020 -HC0 C5 FE2 single 1.900 0.020 1.900 0.020 -HC0 C6 FE2 single 1.900 0.020 1.900 0.020 -HC0 FE2 C7 single 1.900 0.020 1.900 0.020 -HC0 C8 FE2 single 1.900 0.020 1.900 0.020 -HC0 HO11 O1 single 0.970 0.012 0.839 0.014 -HC0 HO12 O1 single 0.970 0.012 0.839 0.014 -HC0 O8 C8 double 1.220 0.020 1.220 0.020 -HC0 O3 C3 double 1.220 0.020 1.220 0.020 -HC0 O4 C4 double 1.220 0.020 1.220 0.020 -HC0 O5 C5 double 1.220 0.020 1.220 0.020 -HC0 O6 C6 double 1.220 0.020 1.220 0.020 -HC0 C7 O7 double 1.220 0.020 1.220 0.020 -HC0 H33 C3 single 1.082 0.013 0.975 0.010 -HC0 H44 C4 single 1.082 0.013 0.975 0.010 -HC0 H66 C6 single 1.082 0.013 0.975 0.010 -HC0 H77 C7 single 1.082 0.013 0.975 0.010 -HC0 H88 C8 single 1.082 0.013 0.975 0.010 +HC0 FE1 FE2 SING n 2.0 0.01 2.0 0.01 +HC0 FE1 FE2 SING n 2.0 0.01 2.0 0.01 +HC0 FE1 S1 SING n 2.37 0.2 2.37 0.2 +HC0 FE1 S2 SING n 2.37 0.2 2.37 0.2 +HC0 FE1 O1 SING n 1.98 0.2 1.98 0.2 +HC0 FE1 C3 SING n 2.05 0.2 2.05 0.2 +HC0 FE1 C4 SING n 2.05 0.2 2.05 0.2 +HC0 FE1 C5 SING n 2.05 0.2 2.05 0.2 +HC0 FE2 S1 SING n 2.34 0.01 2.34 0.01 +HC0 FE2 S2 SING n 2.34 0.01 2.34 0.01 +HC0 FE2 C5 SING n 1.93 0.02 1.93 0.02 +HC0 FE2 C6 SING n 1.8 0.03 1.8 0.03 +HC0 FE2 C7 SING n 1.8 0.03 1.8 0.03 +HC0 FE2 C8 SING n 1.93 0.02 1.93 0.02 +HC0 O8 C8 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC0 O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC0 O4 C4 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC0 O5 C5 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC0 O6 C6 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC0 O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC0 O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +HC0 O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -121,122 +137,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HC0 O7 C7 H77 123.000 3.000 -HC0 O7 C7 FE2 120.000 3.000 -HC0 H77 C7 FE2 120.000 3.000 -HC0 C7 FE2 S1 90.000 3.000 -HC0 C7 FE2 S2 180.000 3.000 -HC0 C7 FE2 C6 90.000 3.000 -HC0 C7 FE2 C8 90.000 3.000 -HC0 C7 FE2 C5 90.000 3.000 -HC0 C7 FE2 FE1 90.000 3.000 -HC0 S1 FE2 S2 90.000 3.000 -HC0 S1 FE2 C6 180.000 3.000 -HC0 S2 FE2 C6 90.000 3.000 -HC0 S1 FE2 C8 90.000 3.000 -HC0 S2 FE2 C8 90.000 3.000 -HC0 C6 FE2 C8 90.000 3.000 -HC0 S1 FE2 C5 90.000 3.000 -HC0 S2 FE2 C5 90.000 3.000 -HC0 C6 FE2 C5 90.000 3.000 -HC0 C8 FE2 C5 180.000 3.000 -HC0 S1 FE2 FE1 56.456 3.000 -HC0 S2 FE2 FE1 56.456 3.000 -HC0 C6 FE2 FE1 90.000 3.000 -HC0 C8 FE2 FE1 90.000 3.000 -HC0 C5 FE2 FE1 49.458 3.000 -HC0 FE2 S1 FE1 67.087 3.000 -HC0 FE2 S2 FE1 67.087 3.000 -HC0 FE2 C6 H66 120.000 3.000 -HC0 FE2 C6 O6 120.000 3.000 -HC0 H66 C6 O6 123.000 3.000 -HC0 FE2 C8 H88 120.000 3.000 -HC0 FE2 C8 O8 120.000 3.000 -HC0 H88 C8 O8 123.000 3.000 -HC0 FE2 C5 O5 120.000 3.000 -HC0 FE2 C5 FE1 81.083 3.000 -HC0 O5 C5 FE1 120.000 3.000 -HC0 C5 FE1 O1 90.000 3.000 -HC0 C5 FE1 C3 90.000 3.000 -HC0 C5 FE1 C4 90.000 3.000 -HC0 C5 FE1 FE2 49.458 3.000 -HC0 C5 FE1 S1 90.000 3.000 -HC0 C5 FE1 S2 90.000 3.000 -HC0 O1 FE1 C3 90.000 3.000 -HC0 O1 FE1 C4 90.000 3.000 -HC0 C3 FE1 C4 90.000 3.000 -HC0 FE2 FE1 S1 56.456 3.000 -HC0 FE2 FE1 S2 56.456 3.000 -HC0 S1 FE1 S2 90.000 3.000 -HC0 O1 FE1 FE2 90.000 3.000 -HC0 C3 FE1 FE2 90.000 3.000 -HC0 C4 FE1 FE2 90.000 3.000 -HC0 O1 FE1 S1 90.000 3.000 -HC0 C3 FE1 S1 180.000 3.000 -HC0 C4 FE1 S1 90.000 3.000 -HC0 O1 FE1 S2 90.000 3.000 -HC0 C3 FE1 S2 90.000 3.000 -HC0 C4 FE1 S2 180.000 3.000 -HC0 FE1 O1 HO12 120.000 3.000 -HC0 FE1 O1 HO11 120.000 3.000 -HC0 HO12 O1 HO11 120.000 3.000 -HC0 FE1 C3 H33 120.000 3.000 -HC0 FE1 C3 O3 120.000 3.000 -HC0 H33 C3 O3 123.000 3.000 -HC0 FE1 C4 H44 120.000 3.000 -HC0 FE1 C4 O4 120.000 3.000 -HC0 H44 C4 O4 123.000 3.000 +HC0 FE1 O1 HO11 109.47 5.0 +HC0 FE1 O1 HO12 109.47 5.0 +HC0 FE1 C3 O3 180.00 5.0 +HC0 FE1 C4 O4 180.00 5.0 +HC0 FE1 C5 O5 180.00 5.0 +HC0 FE2 C5 O5 180.00 5.0 +HC0 FE2 C6 O6 180.00 5.0 +HC0 FE2 C7 O7 180.00 5.0 +HC0 FE2 C8 O8 180.00 5.0 +HC0 HO11 O1 HO12 107.391 3.00 +HC0 C5 FE2 S1 91.318 3.029 +HC0 C5 FE2 S2 91.318 3.029 +HC0 C5 FE2 C7 88.868 2.09 +HC0 C5 FE2 C8 176.332 2.982 +HC0 C5 FE2 C6 88.868 2.09 +HC0 S1 FE2 S2 82.249 4.703 +HC0 S1 FE2 C7 90.271 2.866 +HC0 S1 FE2 C8 91.318 3.029 +HC0 S1 FE2 C6 171.974 2.557 +HC0 S2 FE2 C7 171.974 2.557 +HC0 S2 FE2 C8 91.318 3.029 +HC0 S2 FE2 C6 90.271 2.866 +HC0 C7 FE2 C8 88.868 2.09 +HC0 C7 FE2 C6 97.191 1.309 +HC0 C8 FE2 C6 88.868 2.09 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -HC0 var_1 O7 C7 FE2 C5 -170.750 20.000 1 -HC0 var_2 C7 FE2 S1 FE1 -122.077 20.000 1 -HC0 var_3 C7 FE2 S2 FE1 -121.501 20.000 1 -HC0 var_4 C7 FE2 C6 O6 93.891 20.000 1 -HC0 var_5 C7 FE2 C8 O8 -56.473 20.000 1 -HC0 var_6 C7 FE2 C5 FE1 130.570 20.000 1 -HC0 var_7 FE2 C5 FE1 C4 -128.329 20.000 1 -HC0 var_8 C5 FE1 FE2 C7 -59.805 20.000 1 -HC0 var_9 C5 FE1 S1 FE2 34.858 20.000 1 -HC0 var_10 C5 FE1 S2 FE2 -40.666 20.000 1 -HC0 var_11 C5 FE1 O1 HO11 175.969 20.000 1 -HC0 var_12 C5 FE1 C3 O3 -35.566 20.000 1 -HC0 var_13 C5 FE1 C4 O4 97.558 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HC0 acedrg 290 "dictionary generator" +HC0 acedrg_database 12 "data source" +HC0 rdkit 2019.09.1 "Chemoinformatics tool" +HC0 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -HC0 plan-1 C3 0.020 -HC0 plan-1 FE1 0.020 -HC0 plan-1 O3 0.020 -HC0 plan-1 H33 0.020 -HC0 plan-2 C4 0.020 -HC0 plan-2 FE1 0.020 -HC0 plan-2 O4 0.020 -HC0 plan-2 H44 0.020 -HC0 plan-3 C5 0.020 -HC0 plan-3 FE1 0.020 -HC0 plan-3 FE2 0.020 -HC0 plan-3 O5 0.020 -HC0 plan-4 C6 0.020 -HC0 plan-4 FE2 0.020 -HC0 plan-4 O6 0.020 -HC0 plan-4 H66 0.020 -HC0 plan-5 C7 0.020 -HC0 plan-5 FE2 0.020 -HC0 plan-5 O7 0.020 -HC0 plan-5 H77 0.020 -HC0 plan-6 C8 0.020 -HC0 plan-6 FE2 0.020 -HC0 plan-6 O8 0.020 -HC0 plan-6 H88 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HC0 servalcat 0.4.62 'optimization tool' diff --git a/h/HC1.cif b/h/HC1.cif index ef4bc61f26..dd20ff79a5 100644 --- a/h/HC1.cif +++ b/h/HC1.cif @@ -7,42 +7,40 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HC1 HC1 '2 IRON/2 SULFUR/5 CARBONYL/2 WATER I' NON-POLYMER 24 16 . +HC1 HC1 "2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER" NON-POLYMER 18 14 . data_comp_HC1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HC1 O7 O O 0.000 15.263 86.239 79.742 -HC1 C7 C C1 0.000 15.257 86.944 78.856 -HC1 H77 H H 0.000 15.930 87.608 79.372 -HC1 FE2 FE FE 0.000 15.234 88.071 77.413 -HC1 S1 S S2 0.000 16.119 86.504 75.949 -HC1 S2 S S2 0.000 15.344 89.429 75.514 -HC1 O2 O O 0.000 12.890 87.321 76.747 -HC1 HO22 H H 0.000 12.554 87.077 75.717 -HC1 HO21 H H 0.000 12.031 87.183 77.437 -HC1 C6 C C1 0.000 14.601 89.533 78.379 -HC1 H66 H H 0.000 14.333 88.911 79.216 -HC1 O6 O O 0.000 14.237 90.462 78.904 -HC1 C5 C C 0.000 17.058 88.737 78.047 -HC1 O5 O O 0.000 17.540 89.028 78.992 -HC1 FE1 FE FE 0.000 17.397 88.464 75.993 -HC1 O1 O O 0.000 14.329 87.413 74.141 -HC1 HO12 H H 0.000 13.088 87.122 74.443 -HC1 HO11 H H 0.000 14.006 87.169 72.895 -HC1 C3 C C1 0.000 18.271 90.102 76.025 -HC1 H33 H H 0.000 19.216 89.614 75.855 -HC1 O3 O O 0.000 18.778 91.101 76.048 -HC1 C4 C C1 0.000 18.766 87.521 76.553 -HC1 H44 H H 0.000 19.464 88.157 76.035 -HC1 O4 O O 0.000 19.605 86.860 76.956 +HC1 FE1 FE1 FE FE 10.00 16.872 88.285 76.147 +HC1 FE2 FE2 FE FE 10.00 15.209 88.034 77.420 +HC1 S1 S1 S S -2 15.911 86.183 76.391 +HC1 S2 S2 S S -2 14.837 89.263 75.596 +HC1 O1 O1 O OH2 0 16.188 88.206 74.267 +HC1 O2 O2 O OH2 0 13.428 87.816 76.535 +HC1 O3 O3 O O 0 18.358 91.059 75.437 +HC1 O4 O4 O O 0 19.697 86.764 76.448 +HC1 O5 O5 O O 0 17.546 89.204 79.008 +HC1 O6 O6 O O 0 14.024 90.514 79.030 +HC1 O7 O7 O O 0 15.392 86.246 80.049 +HC1 C3 C3 C C -2 17.691 89.853 75.753 +HC1 C4 C4 C C -2 18.465 87.445 76.314 +HC1 C5 C5 C C -2 16.805 88.690 77.919 +HC1 C6 C6 C C -2 14.558 89.408 78.330 +HC1 C7 C7 C C -2 15.316 87.069 78.899 +HC1 HO11 HO11 H H 0 16.093 87.392 73.997 +HC1 HO12 HO12 H H 0 16.735 88.587 73.718 +HC1 HO21 HO21 H H 0 12.795 87.912 77.113 +HC1 HO22 HO22 H H 0 13.340 87.029 76.191 loop_ _chem_comp_tree.comp_id @@ -50,69 +48,88 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HC1 O7 n/a C7 START -HC1 C7 O7 FE2 . -HC1 H77 C7 . . -HC1 FE2 C7 C5 . -HC1 S1 FE2 . . -HC1 S2 FE2 . . -HC1 O2 FE2 HO21 . -HC1 HO22 O2 . . -HC1 HO21 O2 . . -HC1 C6 FE2 O6 . -HC1 H66 C6 . . -HC1 O6 C6 . . -HC1 C5 FE2 FE1 . -HC1 O5 C5 . . -HC1 FE1 C5 C4 . -HC1 O1 FE1 HO11 . -HC1 HO12 O1 . . -HC1 HO11 O1 . . -HC1 C3 FE1 O3 . -HC1 H33 C3 . . -HC1 O3 C3 . . -HC1 C4 FE1 O4 . -HC1 H44 C4 . . -HC1 O4 C4 . END -HC1 FE1 FE2 . ADD -HC1 FE1 S1 . ADD -HC1 FE1 S2 . ADD +HC1 O7 n/a C7 START +HC1 C7 O7 FE2 . +HC1 H77 C7 . . +HC1 FE2 C7 C5 . +HC1 S1 FE2 . . +HC1 S2 FE2 . . +HC1 O2 FE2 HO21 . +HC1 HO22 O2 . . +HC1 HO21 O2 . . +HC1 C6 FE2 O6 . +HC1 H66 C6 . . +HC1 O6 C6 . . +HC1 C5 FE2 FE1 . +HC1 O5 C5 . . +HC1 FE1 C5 C4 . +HC1 O1 FE1 HO11 . +HC1 HO12 O1 . . +HC1 HO11 O1 . . +HC1 C3 FE1 O3 . +HC1 H33 C3 . . +HC1 O3 C3 . . +HC1 C4 FE1 O4 . +HC1 H44 C4 . . +HC1 O4 C4 . END +HC1 FE1 FE2 . ADD +HC1 FE1 S1 . ADD +HC1 FE1 S2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HC1 S1 S +HC1 S2 S +HC1 O1 O(H)2 +HC1 O2 O(H)2 +HC1 O3 O(C) +HC1 O4 O(C) +HC1 O5 O(C) +HC1 O6 O(C) +HC1 O7 O(C) +HC1 C3 C(O) +HC1 C4 C(O) +HC1 C5 C(O) +HC1 C6 C(O) +HC1 C7 C(O) +HC1 HO11 H(OH) +HC1 HO12 H(OH) +HC1 HO21 H(OH) +HC1 HO22 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HC1 FE1 FE2 single 2.470 0.020 2.470 0.020 -HC1 FE1 S1 single 2.235 0.020 2.235 0.020 -HC1 FE1 S2 single 2.235 0.020 2.235 0.020 -HC1 O1 FE1 single 2.040 0.020 2.040 0.020 -HC1 C3 FE1 single 1.900 0.020 1.900 0.020 -HC1 C4 FE1 single 1.900 0.020 1.900 0.020 -HC1 FE1 C5 single 1.900 0.020 1.900 0.020 -HC1 S1 FE2 single 2.235 0.020 2.235 0.020 -HC1 S2 FE2 single 2.235 0.020 2.235 0.020 -HC1 O2 FE2 single 2.040 0.020 2.040 0.020 -HC1 C5 FE2 single 1.900 0.020 1.900 0.020 -HC1 C6 FE2 single 1.900 0.020 1.900 0.020 -HC1 FE2 C7 single 1.900 0.020 1.900 0.020 -HC1 HO11 O1 single 0.970 0.012 0.839 0.014 -HC1 HO12 O1 single 0.970 0.012 0.839 0.014 -HC1 HO21 O2 single 0.970 0.012 0.839 0.014 -HC1 HO22 O2 single 0.970 0.012 0.839 0.014 -HC1 O3 C3 double 1.220 0.020 1.220 0.020 -HC1 O4 C4 double 1.220 0.020 1.220 0.020 -HC1 O5 C5 double 1.220 0.020 1.220 0.020 -HC1 O6 C6 double 1.220 0.020 1.220 0.020 -HC1 C7 O7 double 1.220 0.020 1.220 0.020 -HC1 H33 C3 single 1.082 0.013 0.975 0.010 -HC1 H44 C4 single 1.082 0.013 0.975 0.010 -HC1 H66 C6 single 1.082 0.013 0.975 0.010 -HC1 H77 C7 single 1.082 0.013 0.975 0.010 +HC1 FE1 S1 SING n 2.33 0.02 2.33 0.02 +HC1 FE1 S2 SING n 2.33 0.02 2.33 0.02 +HC1 FE1 O1 SING n 2.0 0.01 2.0 0.01 +HC1 FE1 C3 SING n 1.81 0.03 1.81 0.03 +HC1 FE1 C4 SING n 1.81 0.03 1.81 0.03 +HC1 FE1 C5 SING n 1.81 0.03 1.81 0.03 +HC1 FE2 S1 SING n 2.23 0.02 2.23 0.02 +HC1 FE2 S2 SING n 2.23 0.02 2.23 0.02 +HC1 FE2 O2 SING n 2.0 0.01 2.0 0.01 +HC1 FE2 C5 SING n 1.77 0.03 1.77 0.03 +HC1 FE2 C6 SING n 1.77 0.03 1.77 0.03 +HC1 FE2 C7 SING n 1.77 0.03 1.77 0.03 +HC1 O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC1 O4 C4 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC1 O5 C5 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC1 O6 C6 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC1 O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC1 O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +HC1 O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 +HC1 O2 HO21 SINGLE n 0.972 0.0180 0.863 0.0200 +HC1 O2 HO22 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -121,118 +138,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HC1 O7 C7 H77 123.000 3.000 -HC1 O7 C7 FE2 120.000 3.000 -HC1 H77 C7 FE2 120.000 3.000 -HC1 C7 FE2 S1 90.000 3.000 -HC1 C7 FE2 S2 180.000 3.000 -HC1 C7 FE2 O2 90.000 3.000 -HC1 C7 FE2 C6 90.000 3.000 -HC1 C7 FE2 C5 90.000 3.000 -HC1 C7 FE2 FE1 90.000 3.000 -HC1 S1 FE2 S2 90.000 3.000 -HC1 S1 FE2 O2 90.000 3.000 -HC1 S2 FE2 O2 90.000 3.000 -HC1 S1 FE2 C6 180.000 3.000 -HC1 S2 FE2 C6 90.000 3.000 -HC1 O2 FE2 C6 90.000 3.000 -HC1 S1 FE2 C5 90.000 3.000 -HC1 S2 FE2 C5 90.000 3.000 -HC1 O2 FE2 C5 180.000 3.000 -HC1 C6 FE2 C5 90.000 3.000 -HC1 S1 FE2 FE1 56.456 3.000 -HC1 S2 FE2 FE1 56.456 3.000 -HC1 O2 FE2 FE1 90.000 3.000 -HC1 C6 FE2 FE1 90.000 3.000 -HC1 C5 FE2 FE1 49.458 3.000 -HC1 FE2 S1 FE1 67.087 3.000 -HC1 FE2 S2 FE1 67.087 3.000 -HC1 FE2 O2 HO22 120.000 3.000 -HC1 FE2 O2 HO21 120.000 3.000 -HC1 HO22 O2 HO21 120.000 3.000 -HC1 FE2 C6 H66 120.000 3.000 -HC1 FE2 C6 O6 120.000 3.000 -HC1 H66 C6 O6 123.000 3.000 -HC1 FE2 C5 O5 120.000 3.000 -HC1 FE2 C5 FE1 81.083 3.000 -HC1 O5 C5 FE1 120.000 3.000 -HC1 C5 FE1 O1 90.000 3.000 -HC1 C5 FE1 C3 90.000 3.000 -HC1 C5 FE1 C4 90.000 3.000 -HC1 C5 FE1 FE2 49.458 3.000 -HC1 C5 FE1 S1 90.000 3.000 -HC1 C5 FE1 S2 90.000 3.000 -HC1 O1 FE1 C3 90.000 3.000 -HC1 O1 FE1 C4 90.000 3.000 -HC1 C3 FE1 C4 90.000 3.000 -HC1 FE2 FE1 S1 56.456 3.000 -HC1 FE2 FE1 S2 56.456 3.000 -HC1 S1 FE1 S2 90.000 3.000 -HC1 O1 FE1 FE2 90.000 3.000 -HC1 C3 FE1 FE2 90.000 3.000 -HC1 C4 FE1 FE2 90.000 3.000 -HC1 O1 FE1 S1 90.000 3.000 -HC1 C3 FE1 S1 180.000 3.000 -HC1 C4 FE1 S1 90.000 3.000 -HC1 O1 FE1 S2 90.000 3.000 -HC1 C3 FE1 S2 90.000 3.000 -HC1 C4 FE1 S2 180.000 3.000 -HC1 FE1 O1 HO12 120.000 3.000 -HC1 FE1 O1 HO11 120.000 3.000 -HC1 HO12 O1 HO11 120.000 3.000 -HC1 FE1 C3 H33 120.000 3.000 -HC1 FE1 C3 O3 120.000 3.000 -HC1 H33 C3 O3 123.000 3.000 -HC1 FE1 C4 H44 120.000 3.000 -HC1 FE1 C4 O4 120.000 3.000 -HC1 H44 C4 O4 123.000 3.000 +HC1 FE1 O1 HO11 109.47 5.0 +HC1 FE1 O1 HO12 109.47 5.0 +HC1 FE1 C3 O3 180.00 5.0 +HC1 FE1 C4 O4 180.00 5.0 +HC1 FE1 C5 O5 180.00 5.0 +HC1 FE2 O2 HO21 109.47 5.0 +HC1 FE2 O2 HO22 109.47 5.0 +HC1 FE2 C5 O5 180.00 5.0 +HC1 FE2 C6 O6 180.00 5.0 +HC1 FE2 C7 O7 180.00 5.0 +HC1 HO11 O1 HO12 107.391 3.00 +HC1 HO21 O2 HO22 107.391 3.00 +HC1 S1 FE1 S2 83.095 7.866 +HC1 S1 FE1 C3 170.939 5.127 +HC1 S1 FE1 C4 91.957 4.378 +HC1 S1 FE1 C5 91.957 4.378 +HC1 S2 FE1 C3 91.957 4.378 +HC1 S2 FE1 C4 170.939 5.127 +HC1 S2 FE1 C5 91.957 4.378 +HC1 C3 FE1 C4 92.711 2.214 +HC1 C3 FE1 C5 92.711 2.214 +HC1 C4 FE1 C5 92.711 2.214 +HC1 S1 FE2 S2 90.0 5.0 +HC1 S1 FE2 C6 180.0 5.0 +HC1 S1 FE2 C5 90.0 5.0 +HC1 S1 FE2 C7 90.0 5.0 +HC1 S2 FE2 C6 90.0 5.0 +HC1 S2 FE2 C5 90.0 5.0 +HC1 S2 FE2 C7 180.0 5.0 +HC1 C6 FE2 C5 90.0 5.0 +HC1 C6 FE2 C7 90.0 5.0 +HC1 C5 FE2 C7 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -HC1 var_1 O7 C7 FE2 C5 -124.527 20.000 1 -HC1 var_2 C7 FE2 S1 FE1 -124.299 20.000 1 -HC1 var_3 C7 FE2 S2 FE1 -84.888 20.000 1 -HC1 var_4 C7 FE2 O2 HO21 44.504 20.000 1 -HC1 var_5 C7 FE2 C6 O6 166.254 20.000 1 -HC1 var_6 C7 FE2 C5 FE1 133.872 20.000 1 -HC1 var_7 FE2 C5 FE1 C4 -127.875 20.000 1 -HC1 var_8 C5 FE1 FE2 C7 -56.781 20.000 1 -HC1 var_9 C5 FE1 S1 FE2 35.889 20.000 1 -HC1 var_10 C5 FE1 S2 FE2 -38.757 20.000 1 -HC1 var_11 C5 FE1 O1 HO11 177.114 20.000 1 -HC1 var_12 C5 FE1 C3 O3 -69.117 20.000 1 -HC1 var_13 C5 FE1 C4 O4 59.581 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HC1 acedrg 289 "dictionary generator" +HC1 acedrg_database 12 "data source" +HC1 rdkit 2019.09.1 "Chemoinformatics tool" +HC1 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -HC1 plan-1 C3 0.020 -HC1 plan-1 FE1 0.020 -HC1 plan-1 O3 0.020 -HC1 plan-1 H33 0.020 -HC1 plan-2 C4 0.020 -HC1 plan-2 FE1 0.020 -HC1 plan-2 O4 0.020 -HC1 plan-2 H44 0.020 -HC1 plan-3 C5 0.020 -HC1 plan-3 FE1 0.020 -HC1 plan-3 FE2 0.020 -HC1 plan-3 O5 0.020 -HC1 plan-4 C6 0.020 -HC1 plan-4 FE2 0.020 -HC1 plan-4 O6 0.020 -HC1 plan-4 H66 0.020 -HC1 plan-5 C7 0.020 -HC1 plan-5 FE2 0.020 -HC1 plan-5 O7 0.020 -HC1 plan-5 H77 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HC1 servalcat 0.4.62 'optimization tool' diff --git a/h/HCB.cif b/h/HCB.cif index 588ba53ce5..0a4efd7ba2 100644 --- a/h/HCB.cif +++ b/h/HCB.cif @@ -7,192 +7,194 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HCB HCB '5-HYDROXYBENZIMIDAZOLYLCOBAMIDE ' NON-POLYMER 174 90 . +HCB HCB 5-HYDROXYBENZIMIDAZOLYLCOBAMIDE NON-POLYMER 173 89 . data_comp_HCB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCB O5 O OP -0.500 7.140 -2.898 -2.792 -HCB P P P 0.000 6.248 -2.025 -1.991 -HCB O4 O OP -0.500 5.314 -2.863 -1.200 -HCB O2 O O2 0.000 7.134 -1.122 -0.995 -HCB C3R C CH1 0.000 7.914 -2.023 -0.206 -HCB H3R H H 0.000 7.626 -3.063 -0.412 -HCB C4R C CH1 0.000 7.753 -1.704 1.297 -HCB H4R H H 0.000 7.450 -0.657 1.435 -HCB C5R C CH2 0.000 6.730 -2.643 1.941 -HCB H5R1 H H 0.000 7.062 -3.677 1.826 -HCB H5R2 H H 0.000 5.762 -2.517 1.452 -HCB O8R O OH1 0.000 6.608 -2.332 3.330 -HCB H8R H H 0.000 6.022 -2.974 3.753 -HCB O6R O O2 0.000 9.066 -1.926 1.862 -HCB C1R C CH1 0.000 9.995 -1.393 0.893 -HCB H1R H H 0.000 10.993 -1.829 1.040 -HCB N1B N NR5 0.000 10.056 0.067 0.993 -HCB C2B C CR15 0.000 9.154 0.872 1.616 -HCB H2B H H 0.000 8.262 0.527 2.125 -HCB N3B N NRD5 0.000 9.518 2.117 1.512 -HCB C9B C CR56 0.000 10.680 2.197 0.814 -HCB C4B C CR16 0.000 11.495 3.261 0.420 -HCB H4B H H 0.000 11.225 4.277 0.680 -HCB C5B C CR6 0.000 12.645 3.013 -0.301 -HCB O5M O OH1 0.000 13.439 4.048 -0.685 -HCB H5M H H 0.000 14.098 4.219 0.001 -HCB C6B C CR16 0.000 12.998 1.709 -0.637 -HCB H6B H H 0.000 13.903 1.525 -1.202 -HCB C7B C CR16 0.000 12.203 0.650 -0.255 -HCB H7B H H 0.000 12.481 -0.362 -0.524 -HCB C8B C CR56 0.000 11.046 0.883 0.475 -HCB C2R C CH1 0.000 9.421 -1.815 -0.478 -HCB H2R H H 0.000 9.884 -2.752 -0.817 -HCB O7R O OH1 0.000 9.617 -0.782 -1.445 -HCB H7R H H 0.000 10.564 -0.665 -1.603 -HCB O3 O O2 0.000 5.407 -1.069 -2.977 -HCB C2P C CH1 0.000 4.706 -1.923 -3.883 -HCB H2P H H 0.000 4.837 -2.970 -3.575 -HCB C3P C CH3 0.000 5.262 -1.733 -5.296 -HCB H3P3 H H 0.000 4.743 -2.366 -5.969 -HCB H3P2 H H 0.000 5.136 -0.724 -5.594 -HCB H3P1 H H 0.000 6.293 -1.978 -5.307 -HCB C1P C CH2 0.000 3.218 -1.570 -3.869 -HCB H1P1 H H 0.000 2.698 -2.159 -4.628 -HCB H1P2 H H 0.000 3.095 -0.507 -4.087 -HCB N59 N NH1 0.000 2.658 -1.868 -2.548 -HCB H59 H H 0.000 3.264 -2.175 -1.800 -HCB C57 C C 0.000 1.335 -1.732 -2.331 -HCB O58 O O 0.000 0.621 -1.275 -3.200 -HCB C56 C CH2 0.000 0.741 -2.146 -1.010 -HCB H561 H H 0.000 0.785 -1.306 -0.313 -HCB H562 H H 0.000 1.309 -2.985 -0.603 -HCB C55 C CH2 0.000 -0.716 -2.566 -1.214 -HCB H551 H H 0.000 -0.752 -3.460 -1.840 -HCB H552 H H 0.000 -1.262 -1.757 -1.704 -HCB C17 C CT 0.000 -1.355 -2.866 0.143 -HCB C54 C CH3 0.000 -0.538 -3.917 0.898 -HCB H543 H H 0.000 -1.027 -4.161 1.806 -HCB H542 H H 0.000 -0.446 -4.789 0.303 -HCB H541 H H 0.000 0.426 -3.532 1.110 -HCB C18 C CH1 0.000 -2.840 -3.353 -0.043 -HCB H18 H H 0.000 -3.097 -3.430 -1.109 -HCB C60 C CH2 0.000 -3.074 -4.685 0.672 -HCB H601 H H 0.000 -4.135 -4.940 0.628 -HCB H602 H H 0.000 -2.765 -4.596 1.716 -HCB C61 C C 0.000 -2.268 -5.765 -0.002 -HCB N62 N NH2 0.000 -2.263 -7.015 0.501 -HCB H622 H H 0.000 -1.723 -7.744 0.051 -HCB H621 H H 0.000 -2.799 -7.233 1.332 -HCB O63 O O 0.000 -1.625 -5.510 -0.998 -HCB C19 C CH1 0.000 -3.622 -2.233 0.623 -HCB H19 H H 0.000 -3.605 -2.509 1.687 -HCB C1 C CT 0.000 -4.982 -1.808 0.412 -HCB C20 C CH3 0.000 -4.992 -1.781 -1.118 -HCB H203 H H 0.000 -5.176 -2.756 -1.489 -HCB H202 H H 0.000 -5.754 -1.127 -1.456 -HCB H201 H H 0.000 -4.053 -1.441 -1.473 -HCB N24 N NT 0.000 -2.673 -1.092 0.550 -HCB CO CO CO 0.000 -3.574 0.392 0.613 -HCB C16 C C 0.000 -1.473 -1.631 0.944 -HCB C15 C C 0.000 -1.038 -0.958 2.050 -HCB C53 C CH3 0.000 0.211 -1.448 2.736 -HCB H533 H H 0.000 0.121 -1.305 3.782 -HCB H532 H H 0.000 0.346 -2.479 2.533 -HCB H531 H H 0.000 1.048 -0.906 2.378 -HCB C14 C C 0.000 -1.697 0.177 2.589 -HCB N23 N NT 1.000 -2.685 0.928 2.104 -HCB C13 C CH1 0.000 -1.323 0.838 3.912 -HCB H13 H H 0.000 -1.564 0.176 4.756 -HCB C48 C CH2 0.000 0.160 1.213 3.929 -HCB H481 H H 0.000 0.760 0.314 4.084 -HCB H482 H H 0.000 0.347 1.919 4.741 -HCB C49 C CH2 0.000 0.539 1.857 2.594 -HCB H491 H H 0.000 -0.071 2.749 2.435 -HCB H492 H H 0.000 0.360 1.146 1.784 -HCB C50 C C 0.000 1.996 2.240 2.616 -HCB N52 N NH2 0.000 2.581 2.732 1.506 -HCB H522 H H 0.000 3.560 2.991 1.516 -HCB H521 H H 0.000 2.045 2.846 0.654 -HCB O51 O O 0.000 2.643 2.104 3.633 -HCB C12 C CT 0.000 -2.212 2.115 3.947 -HCB C46 C CH3 0.000 -1.383 3.351 4.303 -HCB H463 H H 0.000 -1.120 3.318 5.329 -HCB H462 H H 0.000 -0.503 3.369 3.714 -HCB H461 H H 0.000 -1.951 4.225 4.114 -HCB C47 C CH3 0.000 -3.381 1.944 4.919 -HCB H473 H H 0.000 -3.011 1.874 5.909 -HCB H472 H H 0.000 -4.030 2.778 4.843 -HCB H471 H H 0.000 -3.914 1.060 4.680 -HCB C11 C C 0.000 -2.700 2.183 2.522 -HCB C10 C C1 0.000 -3.020 3.257 1.707 -HCB H10 H H 0.000 -2.781 4.252 2.042 -HCB C9 C C 0.000 -3.640 3.096 0.470 -HCB N22 N NT 1.000 -4.101 1.949 0.000 -HCB C8 C CH1 0.000 -3.983 4.128 -0.584 -HCB H8 H H 0.000 -4.291 5.074 -0.118 -HCB C41 C CH2 0.000 -2.808 4.349 -1.539 -HCB H411 H H 0.000 -3.146 4.923 -2.404 -HCB H412 H H 0.000 -2.424 3.383 -1.872 -HCB C42 C CH2 0.000 -1.701 5.118 -0.816 -HCB H421 H H 0.000 -1.365 4.543 0.049 -HCB H422 H H 0.000 -2.087 6.083 -0.482 -HCB C43 C C 0.000 -0.544 5.336 -1.757 -HCB N45 N NH2 0.000 0.553 5.995 -1.335 -HCB H452 H H 0.000 1.333 6.144 -1.964 -HCB H451 H H 0.000 0.605 6.346 -0.386 -HCB O44 O O 0.000 -0.600 4.917 -2.894 -HCB C7 C CT 0.000 -5.179 3.459 -1.322 -HCB C36 C CH3 0.000 -4.869 3.281 -2.809 -HCB H363 H H 0.000 -4.778 4.231 -3.268 -HCB H362 H H 0.000 -3.960 2.748 -2.920 -HCB H361 H H 0.000 -5.653 2.740 -3.272 -HCB C37 C CH2 0.000 -6.463 4.268 -1.129 -HCB H371 H H 0.000 -6.733 4.275 -0.071 -HCB H372 H H 0.000 -7.270 3.812 -1.706 -HCB C38 C C 0.000 -6.242 5.682 -1.602 -HCB N40 N NH2 0.000 -7.215 6.602 -1.452 -HCB H402 H H 0.000 -7.071 7.554 -1.768 -HCB H401 H H 0.000 -8.096 6.348 -1.022 -HCB O39 O O 0.000 -5.189 5.991 -2.117 -HCB C6 C C 0.000 -5.279 2.117 -0.629 -HCB C5 C C 0.000 -6.386 1.297 -0.548 -HCB C35 C CH3 0.000 -7.699 1.809 -1.081 -HCB H353 H H 0.000 -8.471 1.126 -0.836 -HCB H352 H H 0.000 -7.913 2.752 -0.649 -HCB H351 H H 0.000 -7.639 1.910 -2.134 -HCB C4 C C 0.000 -6.346 0.001 0.010 -HCB N21 N NT 1.000 -5.181 -0.397 0.436 -HCB C3 C CH1 0.000 -7.251 -1.191 0.098 -HCB H3 H H 0.000 -8.065 -1.002 0.812 -HCB C30 C CH2 0.000 -7.820 -1.512 -1.285 -HCB H301 H H 0.000 -8.194 -2.538 -1.295 -HCB H302 H H 0.000 -7.033 -1.405 -2.035 -HCB C31 C CH2 0.000 -8.964 -0.548 -1.603 -HCB H311 H H 0.000 -8.559 0.358 -2.058 -HCB H312 H H 0.000 -9.487 -0.288 -0.680 -HCB C32 C C 0.000 -9.925 -1.206 -2.559 -HCB N33 N NH2 0.000 -11.018 -0.539 -2.981 -HCB H332 H H 0.000 -11.667 -0.977 -3.624 -HCB H331 H H 0.000 -11.197 0.404 -2.658 -HCB O34 O O 0.000 -9.716 -2.336 -2.947 -HCB C2 C CT 0.000 -6.350 -2.368 0.598 -HCB C25 C CH3 0.000 -6.552 -3.618 -0.260 -HCB H253 H H 0.000 -7.403 -4.148 0.081 -HCB H252 H H 0.000 -6.696 -3.335 -1.271 -HCB H251 H H 0.000 -5.697 -4.240 -0.187 -HCB C26 C CH2 0.000 -6.624 -2.668 2.073 -HCB H261 H H 0.000 -6.445 -1.769 2.666 -HCB H262 H H 0.000 -5.958 -3.464 2.412 -HCB C27 C C 0.000 -8.057 -3.105 2.239 -HCB O28 O O 0.000 -8.815 -3.071 1.292 -HCB N29 N NH2 0.000 -8.497 -3.532 3.439 -HCB H292 H H 0.000 -9.459 -3.827 3.555 -HCB H291 H H 0.000 -7.868 -3.561 4.233 +HCB CO CO CO CO 1.00 -3.460 43.911 42.861 +HCB N21 N21 N NRD5 0 -4.823 44.604 41.818 +HCB N22 N22 N NRD5 0 -3.698 45.244 44.226 +HCB N23 N23 N NRD5 0 -1.721 43.445 43.431 +HCB N24 N24 N NRD5 -1 -3.612 42.457 41.697 +HCB C1 C1 C CT 0 -4.788 44.196 40.396 +HCB C20 C20 C CH3 0 -3.463 44.848 39.961 +HCB C2 C2 C CT 0 -6.212 44.840 39.895 +HCB C25 C25 C CH3 0 -6.138 45.216 38.398 +HCB C26 C26 C CH2 0 -7.472 43.903 40.081 +HCB C27 C27 C C 0 -8.853 44.403 39.666 +HCB O28 O28 O O 0 -9.559 45.004 40.485 +HCB N29 N29 N NH2 0 -9.304 44.137 38.440 +HCB C3 C3 C CH1 0 -6.394 46.059 40.891 +HCB C30 C30 C CH2 0 -5.894 47.506 40.584 +HCB C31 C31 C CH2 0 -6.926 48.500 40.028 +HCB C32 C32 C C 0 -6.348 49.528 39.073 +HCB O34 O34 O O 0 -6.287 49.272 37.865 +HCB N33 N33 N NH2 0 -5.922 50.685 39.566 +HCB C4 C4 C CR5 0 -5.703 45.501 42.129 +HCB C5 C5 C C 0 -5.884 45.765 43.457 +HCB C35 C35 C CH3 0 -7.258 45.556 44.082 +HCB C6 C6 C CR5 0 -4.787 46.073 44.246 +HCB C7 C7 C CT 0 -4.525 47.289 45.155 +HCB C36 C36 C CH3 0 -5.239 48.551 44.618 +HCB C37 C37 C CH2 0 -4.876 47.075 46.679 +HCB C38 C38 C C 0 -6.286 46.705 47.111 +HCB O39 O39 O O 0 -6.528 45.518 47.358 +HCB N40 N40 N NH2 0 -7.220 47.643 47.255 +HCB C8 C8 C CH1 0 -2.952 47.341 45.076 +HCB C41 C41 C CH2 0 -2.230 48.225 44.017 +HCB C42 C42 C CH2 0 -0.830 48.720 44.412 +HCB C43 C43 C C 0 -0.220 49.685 43.414 +HCB O44 O44 O O 0 0.484 49.251 42.495 +HCB N45 N45 N NH2 0 -0.459 50.983 43.562 +HCB C9 C9 C CR5 0 -2.647 45.875 44.790 +HCB C10 C10 C C1 0 -1.440 45.228 45.016 +HCB C11 C11 C CR5 0 -0.979 44.058 44.391 +HCB C12 C12 C CT 0 0.324 43.313 44.695 +HCB C46 C46 C CH3 0 0.234 42.664 46.094 +HCB C47 C47 C CH3 0 1.532 44.283 44.689 +HCB C13 C13 C CH1 0 0.303 42.227 43.575 +HCB C48 C48 C CH2 0 1.200 42.270 42.305 +HCB C49 C49 C CH2 0 2.527 41.497 42.382 +HCB C50 C50 C C 0 3.640 42.053 41.514 +HCB O51 O51 O O 0 3.727 41.699 40.333 +HCB N52 N52 N NH2 0 4.504 42.901 42.058 +HCB C14 C14 C CR5 0 -1.171 42.232 43.154 +HCB C15 C15 C C 0 -1.935 41.197 42.603 +HCB C53 C53 C CH3 0 -1.888 39.825 43.268 +HCB C16 C16 C CR5 0 -2.839 41.422 41.545 +HCB C17 C17 C CT 0 -3.140 40.707 40.205 +HCB C54 C54 C CH3 0 -3.828 39.343 40.503 +HCB C55 C55 C CH2 0 -1.846 40.431 39.376 +HCB C56 C56 C CH2 0 -0.916 41.610 39.029 +HCB C57 C57 C C 0 0.340 41.265 38.255 +HCB O58 O58 O O 0 1.108 40.382 38.673 +HCB N59 N59 N NH1 0 0.618 42.011 37.168 +HCB C18 C18 C CH1 0 -4.105 41.740 39.487 +HCB C60 C60 C CH2 0 -5.206 41.238 38.517 +HCB C61 C61 C C 0 -4.689 40.589 37.238 +HCB O63 O63 O O 0 -4.098 41.270 36.391 +HCB N62 N62 N NH2 0 -4.901 39.285 37.060 +HCB C19 C19 C CH1 0 -4.609 42.676 40.621 +HCB C1P C1P C CH2 0 1.909 42.114 36.499 +HCB C2P C2P C CH1 0 2.824 43.167 37.119 +HCB C3P C3P C CH3 0 4.169 43.300 36.438 +HCB O3 O3 O O2 0 2.149 44.456 37.062 +HCB O4 O4 O OP -1 1.087 44.302 39.368 +HCB O5 O5 O O 0 0.841 46.387 37.918 +HCB P P P P 0 1.677 45.234 38.364 +HCB O2 O2 O O2 0 3.097 45.732 38.939 +HCB C3R C3R C CH1 0 3.786 46.862 38.406 +HCB C2R C2R C CH1 0 3.597 48.136 39.252 +HCB O7R O7R O OH1 0 2.342 48.157 39.906 +HCB C1R C1R C CH1 0 4.772 48.094 40.223 +HCB O6R O6R O O2 0 5.790 47.308 39.599 +HCB C4R C4R C CH1 0 5.297 46.588 38.447 +HCB C5R C5R C CH2 0 6.110 46.986 37.230 +HCB O8R O8R O OH1 0 6.203 48.391 37.053 +HCB N1B N1B N NR5 0 4.476 47.547 41.544 +HCB C8B C8B C CR56 0 4.097 48.268 42.664 +HCB C2B C2B C CR15 0 4.511 46.246 41.927 +HCB N3B N3B N NRD5 0 4.193 46.063 43.186 +HCB C9B C9B C CR56 0 3.922 47.329 43.690 +HCB C4B C4B C CR16 0 3.535 47.738 44.969 +HCB C5B C5B C CR6 0 3.332 49.084 45.186 +HCB O5M O5M O OH1 0 2.952 49.461 46.448 +HCB C6B C6B C CR16 0 3.510 50.019 44.154 +HCB C7B C7B C CR16 0 3.891 49.627 42.892 +HCB H201 H201 H H 0 -3.270 44.625 39.032 +HCB H202 H202 H H 0 -2.724 44.542 40.522 +HCB H203 H203 H H 0 -3.523 45.812 40.040 +HCB H251 H251 H H 0 -6.949 45.685 38.132 +HCB H252 H252 H H 0 -6.043 44.407 37.862 +HCB H253 H253 H H 0 -5.377 45.797 38.230 +HCB H261 H261 H H 0 -7.527 43.643 41.036 +HCB H262 H262 H H 0 -7.311 43.068 39.577 +HCB H291 H291 H H 0 -10.111 44.414 38.195 +HCB H292 H292 H H 0 -8.800 43.692 37.858 +HCB H3 H3 H H 0 -7.344 46.122 41.133 +HCB H301 H301 H H 0 -5.145 47.455 39.950 +HCB H302 H302 H H 0 -5.533 47.889 41.418 +HCB H311 H311 H H 0 -7.339 48.964 40.771 +HCB H312 H312 H H 0 -7.622 48.010 39.565 +HCB H331 H331 H H 0 -5.583 51.293 39.014 +HCB H332 H332 H H 0 -5.964 50.870 40.435 +HCB H351 H351 H H 0 -7.870 45.194 43.423 +HCB H352 H352 H H 0 -7.597 46.406 44.404 +HCB H353 H353 H H 0 -7.182 44.937 44.824 +HCB H361 H361 H H 0 -6.197 48.488 44.799 +HCB H362 H362 H H 0 -5.107 48.621 43.654 +HCB H363 H363 H H 0 -4.881 49.348 45.056 +HCB H371 H371 H H 0 -4.639 47.890 47.153 +HCB H372 H372 H H 0 -4.293 46.380 47.026 +HCB H401 H401 H H 0 -8.040 47.416 47.509 +HCB H402 H402 H H 0 -7.033 48.497 47.097 +HCB H8 H8 H H 0 -2.571 47.552 45.970 +HCB H411 H411 H H 0 -2.774 49.015 43.823 +HCB H412 H412 H H 0 -2.150 47.714 43.178 +HCB H421 H421 H H 0 -0.243 47.956 44.504 +HCB H422 H422 H H 0 -0.883 49.158 45.275 +HCB H451 H451 H H 0 -0.106 51.558 42.985 +HCB H452 H452 H H 0 -0.966 51.295 44.224 +HCB H10 H10 H H 0 -0.851 45.656 45.615 +HCB H461 H461 H H 0 1.039 42.135 46.268 +HCB H462 H462 H H 0 -0.549 42.080 46.136 +HCB H463 H463 H H 0 0.149 43.358 46.777 +HCB H471 H471 H H 0 1.477 44.893 45.453 +HCB H472 H472 H H 0 1.525 44.807 43.866 +HCB H473 H473 H H 0 2.366 43.774 44.741 +HCB H13 H13 H H 0 0.446 41.339 43.997 +HCB H481 H481 H H 0 1.392 43.207 42.075 +HCB H482 H482 H H 0 0.693 41.894 41.562 +HCB H491 H491 H H 0 2.361 40.581 42.117 +HCB H492 H492 H H 0 2.832 41.483 43.302 +HCB H521 H521 H H 0 5.164 43.224 41.560 +HCB H522 H522 H H 0 4.441 43.159 42.907 +HCB H531 H531 H H 0 -1.447 39.886 44.130 +HCB H532 H532 H H 0 -1.400 39.209 42.700 +HCB H533 H533 H H 0 -2.792 39.498 43.396 +HCB H541 H541 H H 0 -3.223 38.767 40.999 +HCB H542 H542 H H 0 -4.067 38.898 39.670 +HCB H543 H543 H H 0 -4.635 39.492 41.033 +HCB H551 H551 H H 0 -2.110 40.010 38.533 +HCB H552 H552 H H 0 -1.308 39.775 39.865 +HCB H561 H561 H H 0 -0.657 42.049 39.846 +HCB H562 H562 H H 0 -1.414 42.257 38.515 +HCB H59 H59 H H 0 -0.025 42.520 36.860 +HCB H18 H18 H H 0 -3.540 42.331 38.928 +HCB H601 H601 H H 0 -5.753 42.001 38.256 +HCB H602 H602 H H 0 -5.795 40.617 38.982 +HCB H621 H621 H H 0 -4.608 38.887 36.323 +HCB H622 H622 H H 0 -5.332 38.804 37.671 +HCB H19 H19 H H 0 -5.472 42.321 40.935 +HCB H1P1 H1P1 H H 0 1.753 42.342 35.552 +HCB H1P2 H1P2 H H 0 2.357 41.236 36.531 +HCB H2P H2P H H 0 2.964 42.899 38.065 +HCB H3P1 H3P1 H H 0 4.698 43.971 36.898 +HCB H3P2 H3P2 H H 0 4.041 43.569 35.512 +HCB H3P3 H3P3 H H 0 4.635 42.447 36.466 +HCB H3R H3R H H 0 3.482 47.044 37.484 +HCB H2R H2R H H 0 3.688 48.924 38.657 +HCB H7R H7R H H 0 2.198 48.913 40.247 +HCB H1R H1R H H 0 5.128 49.016 40.331 +HCB H4R H4R H H 0 5.437 45.620 38.603 +HCB H5R1 H5R1 H H 0 5.712 46.587 36.428 +HCB H5R2 H5R2 H H 0 7.011 46.616 37.320 +HCB H8R H8R H H 0 6.665 48.552 36.363 +HCB H2B H2B H H 0 4.744 45.556 41.336 +HCB H4B H4B H H 0 3.415 47.105 45.665 +HCB H5M H5M H H 0 2.850 50.313 46.491 +HCB H6B H6B H H 0 3.365 50.932 44.328 +HCB H7B H7B H H 0 4.006 50.263 42.209 loop_ _chem_comp_tree.comp_id @@ -200,385 +202,564 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HCB O5 n/a P START -HCB P O5 O3 . -HCB O4 P . . -HCB O2 P C3R . -HCB C3R O2 C4R . -HCB H3R C3R . . -HCB C4R C3R O6R . -HCB H4R C4R . . -HCB C5R C4R O8R . -HCB H5R1 C5R . . -HCB H5R2 C5R . . -HCB O8R C5R H8R . -HCB H8R O8R . . -HCB O6R C4R C1R . -HCB C1R O6R C2R . -HCB H1R C1R . . -HCB N1B C1R C2B . -HCB C2B N1B N3B . -HCB H2B C2B . . -HCB N3B C2B C9B . -HCB C9B N3B C4B . -HCB C4B C9B C5B . -HCB H4B C4B . . -HCB C5B C4B C6B . -HCB O5M C5B H5M . -HCB H5M O5M . . -HCB C6B C5B C7B . -HCB H6B C6B . . -HCB C7B C6B C8B . -HCB H7B C7B . . -HCB C8B C7B . . -HCB C2R C1R O7R . -HCB H2R C2R . . -HCB O7R C2R H7R . -HCB H7R O7R . . -HCB O3 P C2P . -HCB C2P O3 C1P . -HCB H2P C2P . . -HCB C3P C2P H3P1 . -HCB H3P3 C3P . . -HCB H3P2 C3P . . -HCB H3P1 C3P . . -HCB C1P C2P N59 . -HCB H1P1 C1P . . -HCB H1P2 C1P . . -HCB N59 C1P C57 . -HCB H59 N59 . . -HCB C57 N59 C56 . -HCB O58 C57 . . -HCB C56 C57 C55 . -HCB H561 C56 . . -HCB H562 C56 . . -HCB C55 C56 C17 . -HCB H551 C55 . . -HCB H552 C55 . . -HCB C17 C55 C16 . -HCB C54 C17 H541 . -HCB H543 C54 . . -HCB H542 C54 . . -HCB H541 C54 . . -HCB C18 C17 C19 . -HCB H18 C18 . . -HCB C60 C18 C61 . -HCB H601 C60 . . -HCB H602 C60 . . -HCB C61 C60 O63 . -HCB N62 C61 H621 . -HCB H622 N62 . . -HCB H621 N62 . . -HCB O63 C61 . . -HCB C19 C18 N24 . -HCB H19 C19 . . -HCB C1 C19 C20 . -HCB C20 C1 H201 . -HCB H203 C20 . . -HCB H202 C20 . . -HCB H201 C20 . . -HCB N24 C19 CO . -HCB CO N24 . . -HCB C16 C17 C15 . -HCB C15 C16 C14 . -HCB C53 C15 H531 . -HCB H533 C53 . . -HCB H532 C53 . . -HCB H531 C53 . . -HCB C14 C15 C13 . -HCB N23 C14 . . -HCB C13 C14 C12 . -HCB H13 C13 . . -HCB C48 C13 C49 . -HCB H481 C48 . . -HCB H482 C48 . . -HCB C49 C48 C50 . -HCB H491 C49 . . -HCB H492 C49 . . -HCB C50 C49 O51 . -HCB N52 C50 H521 . -HCB H522 N52 . . -HCB H521 N52 . . -HCB O51 C50 . . -HCB C12 C13 C11 . -HCB C46 C12 H461 . -HCB H463 C46 . . -HCB H462 C46 . . -HCB H461 C46 . . -HCB C47 C12 H471 . -HCB H473 C47 . . -HCB H472 C47 . . -HCB H471 C47 . . -HCB C11 C12 C10 . -HCB C10 C11 C9 . -HCB H10 C10 . . -HCB C9 C10 C8 . -HCB N22 C9 . . -HCB C8 C9 C7 . -HCB H8 C8 . . -HCB C41 C8 C42 . -HCB H411 C41 . . -HCB H412 C41 . . -HCB C42 C41 C43 . -HCB H421 C42 . . -HCB H422 C42 . . -HCB C43 C42 O44 . -HCB N45 C43 H451 . -HCB H452 N45 . . -HCB H451 N45 . . -HCB O44 C43 . . -HCB C7 C8 C6 . -HCB C36 C7 H361 . -HCB H363 C36 . . -HCB H362 C36 . . -HCB H361 C36 . . -HCB C37 C7 C38 . -HCB H371 C37 . . -HCB H372 C37 . . -HCB C38 C37 O39 . -HCB N40 C38 H401 . -HCB H402 N40 . . -HCB H401 N40 . . -HCB O39 C38 . . -HCB C6 C7 C5 . -HCB C5 C6 C4 . -HCB C35 C5 H351 . -HCB H353 C35 . . -HCB H352 C35 . . -HCB H351 C35 . . -HCB C4 C5 C3 . -HCB N21 C4 . . -HCB C3 C4 C2 . -HCB H3 C3 . . -HCB C30 C3 C31 . -HCB H301 C30 . . -HCB H302 C30 . . -HCB C31 C30 C32 . -HCB H311 C31 . . -HCB H312 C31 . . -HCB C32 C31 O34 . -HCB N33 C32 H331 . -HCB H332 N33 . . -HCB H331 N33 . . -HCB O34 C32 . . -HCB C2 C3 C26 . -HCB C25 C2 H251 . -HCB H253 C25 . . -HCB H252 C25 . . -HCB H251 C25 . . -HCB C26 C2 C27 . -HCB H261 C26 . . -HCB H262 C26 . . -HCB C27 C26 N29 . -HCB O28 C27 . . -HCB N29 C27 H291 . -HCB H292 N29 . . -HCB H291 N29 . END -HCB CO N21 . ADD -HCB CO N22 . ADD -HCB CO N23 . ADD -HCB N21 C1 . ADD -HCB N22 C6 . ADD -HCB N23 C11 . ADD -HCB N24 C16 . ADD -HCB C1 C2 . ADD -HCB C3R C2R . ADD -HCB N1B C8B . ADD -HCB C8B C9B . ADD +HCB O5 n/a P START +HCB P O5 O3 . +HCB O4 P . . +HCB O2 P C3R . +HCB C3R O2 C4R . +HCB H3R C3R . . +HCB C4R C3R O6R . +HCB H4R C4R . . +HCB C5R C4R O8R . +HCB H5R1 C5R . . +HCB H5R2 C5R . . +HCB O8R C5R H8R . +HCB H8R O8R . . +HCB O6R C4R C1R . +HCB C1R O6R C2R . +HCB H1R C1R . . +HCB N1B C1R C2B . +HCB C2B N1B N3B . +HCB H2B C2B . . +HCB N3B C2B C9B . +HCB C9B N3B C4B . +HCB C4B C9B C5B . +HCB H4B C4B . . +HCB C5B C4B C6B . +HCB O5M C5B H5M . +HCB H5M O5M . . +HCB C6B C5B C7B . +HCB H6B C6B . . +HCB C7B C6B C8B . +HCB H7B C7B . . +HCB C8B C7B . . +HCB C2R C1R O7R . +HCB H2R C2R . . +HCB O7R C2R H7R . +HCB H7R O7R . . +HCB O3 P C2P . +HCB C2P O3 C1P . +HCB H2P C2P . . +HCB C3P C2P H3P1 . +HCB H3P3 C3P . . +HCB H3P2 C3P . . +HCB H3P1 C3P . . +HCB C1P C2P N59 . +HCB H1P1 C1P . . +HCB H1P2 C1P . . +HCB N59 C1P C57 . +HCB H59 N59 . . +HCB C57 N59 C56 . +HCB O58 C57 . . +HCB C56 C57 C55 . +HCB H561 C56 . . +HCB H562 C56 . . +HCB C55 C56 C17 . +HCB H551 C55 . . +HCB H552 C55 . . +HCB C17 C55 C16 . +HCB C54 C17 H541 . +HCB H543 C54 . . +HCB H542 C54 . . +HCB H541 C54 . . +HCB C18 C17 C19 . +HCB H18 C18 . . +HCB C60 C18 C61 . +HCB H601 C60 . . +HCB H602 C60 . . +HCB C61 C60 O63 . +HCB N62 C61 H621 . +HCB H622 N62 . . +HCB H621 N62 . . +HCB O63 C61 . . +HCB C19 C18 N24 . +HCB H19 C19 . . +HCB C1 C19 C20 . +HCB C20 C1 H201 . +HCB H203 C20 . . +HCB H202 C20 . . +HCB H201 C20 . . +HCB N24 C19 CO . +HCB CO N24 . . +HCB C16 C17 C15 . +HCB C15 C16 C14 . +HCB C53 C15 H531 . +HCB H533 C53 . . +HCB H532 C53 . . +HCB H531 C53 . . +HCB C14 C15 C13 . +HCB N23 C14 . . +HCB C13 C14 C12 . +HCB H13 C13 . . +HCB C48 C13 C49 . +HCB H481 C48 . . +HCB H482 C48 . . +HCB C49 C48 C50 . +HCB H491 C49 . . +HCB H492 C49 . . +HCB C50 C49 O51 . +HCB N52 C50 H521 . +HCB H522 N52 . . +HCB H521 N52 . . +HCB O51 C50 . . +HCB C12 C13 C11 . +HCB C46 C12 H461 . +HCB H463 C46 . . +HCB H462 C46 . . +HCB H461 C46 . . +HCB C47 C12 H471 . +HCB H473 C47 . . +HCB H472 C47 . . +HCB H471 C47 . . +HCB C11 C12 C10 . +HCB C10 C11 C9 . +HCB H10 C10 . . +HCB C9 C10 C8 . +HCB N22 C9 . . +HCB C8 C9 C7 . +HCB H8 C8 . . +HCB C41 C8 C42 . +HCB H411 C41 . . +HCB H412 C41 . . +HCB C42 C41 C43 . +HCB H421 C42 . . +HCB H422 C42 . . +HCB C43 C42 O44 . +HCB N45 C43 H451 . +HCB H452 N45 . . +HCB H451 N45 . . +HCB O44 C43 . . +HCB C7 C8 C6 . +HCB C36 C7 H361 . +HCB H363 C36 . . +HCB H362 C36 . . +HCB H361 C36 . . +HCB C37 C7 C38 . +HCB H371 C37 . . +HCB H372 C37 . . +HCB C38 C37 O39 . +HCB N40 C38 H401 . +HCB H402 N40 . . +HCB H401 N40 . . +HCB O39 C38 . . +HCB C6 C7 C5 . +HCB C5 C6 C4 . +HCB C35 C5 H351 . +HCB H353 C35 . . +HCB H352 C35 . . +HCB H351 C35 . . +HCB C4 C5 C3 . +HCB N21 C4 . . +HCB C3 C4 C2 . +HCB H3 C3 . . +HCB C30 C3 C31 . +HCB H301 C30 . . +HCB H302 C30 . . +HCB C31 C30 C32 . +HCB H311 C31 . . +HCB H312 C31 . . +HCB C32 C31 O34 . +HCB N33 C32 H331 . +HCB H332 N33 . . +HCB H331 N33 . . +HCB O34 C32 . . +HCB C2 C3 C26 . +HCB C25 C2 H251 . +HCB H253 C25 . . +HCB H252 C25 . . +HCB H251 C25 . . +HCB C26 C2 C27 . +HCB H261 C26 . . +HCB H262 C26 . . +HCB C27 C26 N29 . +HCB O28 C27 . . +HCB N29 C27 H291 . +HCB H292 N29 . . +HCB H291 N29 . END +HCB CO N21 . ADD +HCB CO N22 . ADD +HCB CO N23 . ADD +HCB N21 C1 . ADD +HCB N22 C6 . ADD +HCB N23 C11 . ADD +HCB N24 C16 . ADD +HCB C1 C2 . ADD +HCB C3R C2R . ADD +HCB N1B C8B . ADD +HCB C8B C9B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HCB N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +HCB N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +HCB N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +HCB N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +HCB C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +HCB C20 C(C[5]C[5]2N[5])(H)3 +HCB C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +HCB C25 C(C[5]C[5]2C)(H)3 +HCB C26 C(C[5]C[5]2C)(CNO)(H)2 +HCB C27 C(CC[5]HH)(NHH)(O) +HCB O28 O(CCN) +HCB N29 N(CCO)(H)2 +HCB C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +HCB C30 C(C[5]C[5]2H)(CCHH)(H)2 +HCB C31 C(CC[5]HH)(CNO)(H)2 +HCB C32 C(CCHH)(NHH)(O) +HCB O34 O(CCN) +HCB N33 N(CCO)(H)2 +HCB C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +HCB C5 C(C[5]C[5]N[5])2(CH3) +HCB C35 C(CC[5]2)(H)3 +HCB C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +HCB C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +HCB C36 C(C[5]C[5]2C)(H)3 +HCB C37 C(C[5]C[5]2C)(CNO)(H)2 +HCB C38 C(CC[5]HH)(NHH)(O) +HCB O39 O(CCN) +HCB N40 N(CCO)(H)2 +HCB C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +HCB C41 C(C[5]C[5]2H)(CCHH)(H)2 +HCB C42 C(CC[5]HH)(CNO)(H)2 +HCB C43 C(CCHH)(NHH)(O) +HCB O44 O(CCN) +HCB N45 N(CCO)(H)2 +HCB C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +HCB C10 C(C[5]C[5]N[5])2(H) +HCB C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +HCB C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +HCB C46 C(C[5]C[5]2C)(H)3 +HCB C47 C(C[5]C[5]2C)(H)3 +HCB C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +HCB C48 C(C[5]C[5]2H)(CCHH)(H)2 +HCB C49 C(CC[5]HH)(CNO)(H)2 +HCB C50 C(CCHH)(NHH)(O) +HCB O51 O(CCN) +HCB N52 N(CCO)(H)2 +HCB C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +HCB C15 C(C[5]C[5]N[5])2(CH3) +HCB C53 C(CC[5]2)(H)3 +HCB C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +HCB C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +HCB C54 C(C[5]C[5]2C)(H)3 +HCB C55 C(C[5]C[5]2C)(CCHH)(H)2 +HCB C56 C(CC[5]HH)(CNO)(H)2 +HCB C57 C(CCHH)(NCH)(O) +HCB O58 O(CCN) +HCB N59 N(CCHH)(CCO)(H) +HCB C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +HCB C60 C(C[5]C[5]2H)(CNO)(H)2 +HCB C61 C(CC[5]HH)(NHH)(O) +HCB O63 O(CCN) +HCB N62 N(CCO)(H)2 +HCB C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +HCB C1P C(CCHO)(NCH)(H)2 +HCB C2P C(CHHN)(CH3)(OP)(H) +HCB C3P C(CCHO)(H)3 +HCB O3 O(CCCH)(PO3) +HCB O4 O(PO3) +HCB O5 O(PO3) +HCB P P(OC[5])(OC)(O)2 +HCB O2 O(C[5]C[5]2H)(PO3) +HCB C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +HCB C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +HCB O7R O(C[5]C[5]2H)(H) +HCB C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +HCB O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +HCB C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +HCB C5R C(C[5]C[5]O[5]H)(OH)(H)2 +HCB O8R O(CC[5]HH)(H) +HCB N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +HCB C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>} +HCB C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +HCB N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +HCB C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +HCB C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>} +HCB C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|C<3>,1|H<1>,1|N<2>} +HCB O5M O(C[6a]C[6a]2)(H) +HCB C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +HCB C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +HCB H201 H(CC[5]HH) +HCB H202 H(CC[5]HH) +HCB H203 H(CC[5]HH) +HCB H251 H(CC[5]HH) +HCB H252 H(CC[5]HH) +HCB H253 H(CC[5]HH) +HCB H261 H(CC[5]CH) +HCB H262 H(CC[5]CH) +HCB H291 H(NCH) +HCB H292 H(NCH) +HCB H3 H(C[5]C[5]2C) +HCB H301 H(CC[5]CH) +HCB H302 H(CC[5]CH) +HCB H311 H(CCCH) +HCB H312 H(CCCH) +HCB H331 H(NCH) +HCB H332 H(NCH) +HCB H351 H(CCHH) +HCB H352 H(CCHH) +HCB H353 H(CCHH) +HCB H361 H(CC[5]HH) +HCB H362 H(CC[5]HH) +HCB H363 H(CC[5]HH) +HCB H371 H(CC[5]CH) +HCB H372 H(CC[5]CH) +HCB H401 H(NCH) +HCB H402 H(NCH) +HCB H8 H(C[5]C[5]2C) +HCB H411 H(CC[5]CH) +HCB H412 H(CC[5]CH) +HCB H421 H(CCCH) +HCB H422 H(CCCH) +HCB H451 H(NCH) +HCB H452 H(NCH) +HCB H10 H(CC[5]2) +HCB H461 H(CC[5]HH) +HCB H462 H(CC[5]HH) +HCB H463 H(CC[5]HH) +HCB H471 H(CC[5]HH) +HCB H472 H(CC[5]HH) +HCB H473 H(CC[5]HH) +HCB H13 H(C[5]C[5]2C) +HCB H481 H(CC[5]CH) +HCB H482 H(CC[5]CH) +HCB H491 H(CCCH) +HCB H492 H(CCCH) +HCB H521 H(NCH) +HCB H522 H(NCH) +HCB H531 H(CCHH) +HCB H532 H(CCHH) +HCB H533 H(CCHH) +HCB H541 H(CC[5]HH) +HCB H542 H(CC[5]HH) +HCB H543 H(CC[5]HH) +HCB H551 H(CC[5]CH) +HCB H552 H(CC[5]CH) +HCB H561 H(CCCH) +HCB H562 H(CCCH) +HCB H59 H(NCC) +HCB H18 H(C[5]C[5]2C) +HCB H601 H(CC[5]CH) +HCB H602 H(CC[5]CH) +HCB H621 H(NCH) +HCB H622 H(NCH) +HCB H19 H(C[5]C[5]2N[5]) +HCB H1P1 H(CCHN) +HCB H1P2 H(CCHN) +HCB H2P H(CCCO) +HCB H3P1 H(CCHH) +HCB H3P2 H(CCHH) +HCB H3P3 H(CCHH) +HCB H3R H(C[5]C[5]2O) +HCB H2R H(C[5]C[5]2O) +HCB H7R H(OC[5]) +HCB H1R H(C[5]N[5a]C[5]O[5]) +HCB H4R H(C[5]C[5]O[5]C) +HCB H5R1 H(CC[5]HO) +HCB H5R2 H(CC[5]HO) +HCB H8R H(OC) +HCB H2B H(C[5a]N[5a]2) +HCB H4B H(C[6a]C[5a,6a]C[6a]) +HCB H5M H(OC[6a]) +HCB H6B H(C[6a]C[6a]2) +HCB H7B H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCB CO N21 single 1.900 0.020 1.900 0.020 -HCB CO N22 single 1.900 0.020 1.900 0.020 -HCB CO N23 single 1.900 0.020 1.900 0.020 -HCB CO N24 single 1.900 0.020 1.900 0.020 -HCB N21 C1 single 1.472 0.020 1.472 0.020 -HCB N21 C4 double 1.416 0.020 1.416 0.020 -HCB N22 C6 single 1.416 0.020 1.416 0.020 -HCB N22 C9 double 1.416 0.020 1.416 0.020 -HCB N23 C11 single 1.416 0.020 1.416 0.020 -HCB N23 C14 double 1.416 0.020 1.416 0.020 -HCB N24 C16 single 1.416 0.020 1.416 0.020 -HCB N24 C19 single 1.469 0.020 1.469 0.020 -HCB C20 C1 single 1.524 0.020 1.524 0.020 -HCB C1 C2 single 1.524 0.020 1.524 0.020 -HCB C1 C19 single 1.524 0.020 1.524 0.020 -HCB H201 C20 single 1.089 0.010 0.989 0.005 -HCB H202 C20 single 1.089 0.010 0.989 0.005 -HCB H203 C20 single 1.089 0.010 0.989 0.005 -HCB C25 C2 single 1.524 0.020 1.524 0.020 -HCB C26 C2 single 1.524 0.020 1.524 0.020 -HCB C2 C3 single 1.524 0.020 1.524 0.020 -HCB H251 C25 single 1.089 0.010 0.989 0.005 -HCB H252 C25 single 1.089 0.010 0.989 0.005 -HCB H253 C25 single 1.089 0.010 0.989 0.005 -HCB C27 C26 single 1.510 0.020 1.510 0.020 -HCB H261 C26 single 1.089 0.010 0.989 0.005 -HCB H262 C26 single 1.089 0.010 0.989 0.005 -HCB O28 C27 double 1.220 0.020 1.220 0.020 -HCB N29 C27 single 1.332 0.020 1.332 0.020 -HCB H291 N29 single 1.016 0.010 0.899 0.007 -HCB H292 N29 single 1.016 0.010 0.899 0.007 -HCB C30 C3 single 1.524 0.020 1.524 0.020 -HCB C3 C4 single 1.500 0.020 1.500 0.020 -HCB H3 C3 single 1.089 0.010 0.989 0.005 -HCB C31 C30 single 1.524 0.020 1.524 0.020 -HCB H301 C30 single 1.089 0.010 0.989 0.005 -HCB H302 C30 single 1.089 0.010 0.989 0.005 -HCB C32 C31 single 1.510 0.020 1.510 0.020 -HCB H311 C31 single 1.089 0.010 0.989 0.005 -HCB H312 C31 single 1.089 0.010 0.989 0.005 -HCB O34 C32 double 1.220 0.020 1.220 0.020 -HCB N33 C32 single 1.332 0.020 1.332 0.020 -HCB H331 N33 single 1.016 0.010 0.899 0.007 -HCB H332 N33 single 1.016 0.010 0.899 0.007 -HCB C4 C5 single 1.460 0.020 1.460 0.020 -HCB C35 C5 single 1.500 0.020 1.500 0.020 -HCB C5 C6 double 1.330 0.020 1.330 0.020 -HCB H351 C35 single 1.089 0.010 0.989 0.005 -HCB H352 C35 single 1.089 0.010 0.989 0.005 -HCB H353 C35 single 1.089 0.010 0.989 0.005 -HCB C6 C7 single 1.507 0.020 1.507 0.020 -HCB C36 C7 single 1.524 0.020 1.524 0.020 -HCB C37 C7 single 1.524 0.020 1.524 0.020 -HCB C7 C8 single 1.524 0.020 1.524 0.020 -HCB H361 C36 single 1.089 0.010 0.989 0.005 -HCB H362 C36 single 1.089 0.010 0.989 0.005 -HCB H363 C36 single 1.089 0.010 0.989 0.005 -HCB C38 C37 single 1.510 0.020 1.510 0.020 -HCB H371 C37 single 1.089 0.010 0.989 0.005 -HCB H372 C37 single 1.089 0.010 0.989 0.005 -HCB O39 C38 double 1.220 0.020 1.220 0.020 -HCB N40 C38 single 1.332 0.020 1.332 0.020 -HCB H401 N40 single 1.016 0.010 0.899 0.007 -HCB H402 N40 single 1.016 0.010 0.899 0.007 -HCB C41 C8 single 1.524 0.020 1.524 0.020 -HCB C8 C9 single 1.500 0.020 1.500 0.020 -HCB H8 C8 single 1.089 0.010 0.989 0.005 -HCB C42 C41 single 1.524 0.020 1.524 0.020 -HCB H411 C41 single 1.089 0.010 0.989 0.005 -HCB H412 C41 single 1.089 0.010 0.989 0.005 -HCB C43 C42 single 1.510 0.020 1.510 0.020 -HCB H421 C42 single 1.089 0.010 0.989 0.005 -HCB H422 C42 single 1.089 0.010 0.989 0.005 -HCB O44 C43 double 1.220 0.020 1.220 0.020 -HCB N45 C43 single 1.332 0.020 1.332 0.020 -HCB H451 N45 single 1.016 0.010 0.899 0.007 -HCB H452 N45 single 1.016 0.010 0.899 0.007 -HCB C9 C10 single 1.475 0.020 1.475 0.020 -HCB C10 C11 double 1.340 0.020 1.340 0.020 -HCB H10 C10 single 1.082 0.013 0.975 0.010 -HCB C11 C12 single 1.507 0.020 1.507 0.020 -HCB C46 C12 single 1.524 0.020 1.524 0.020 -HCB C47 C12 single 1.524 0.020 1.524 0.020 -HCB C12 C13 single 1.524 0.020 1.524 0.020 -HCB H461 C46 single 1.089 0.010 0.989 0.005 -HCB H462 C46 single 1.089 0.010 0.989 0.005 -HCB H463 C46 single 1.089 0.010 0.989 0.005 -HCB H471 C47 single 1.089 0.010 0.989 0.005 -HCB H472 C47 single 1.089 0.010 0.989 0.005 -HCB H473 C47 single 1.089 0.010 0.989 0.005 -HCB C48 C13 single 1.524 0.020 1.524 0.020 -HCB C13 C14 single 1.500 0.020 1.500 0.020 -HCB H13 C13 single 1.089 0.010 0.989 0.005 -HCB C49 C48 single 1.524 0.020 1.524 0.020 -HCB H481 C48 single 1.089 0.010 0.989 0.005 -HCB H482 C48 single 1.089 0.010 0.989 0.005 -HCB C50 C49 single 1.510 0.020 1.510 0.020 -HCB H491 C49 single 1.089 0.010 0.989 0.005 -HCB H492 C49 single 1.089 0.010 0.989 0.005 -HCB O51 C50 double 1.220 0.020 1.220 0.020 -HCB N52 C50 single 1.332 0.020 1.332 0.020 -HCB H521 N52 single 1.016 0.010 0.899 0.007 -HCB H522 N52 single 1.016 0.010 0.899 0.007 -HCB C14 C15 single 1.460 0.020 1.460 0.020 -HCB C53 C15 single 1.500 0.020 1.500 0.020 -HCB C15 C16 double 1.330 0.020 1.330 0.020 -HCB H531 C53 single 1.089 0.010 0.989 0.005 -HCB H532 C53 single 1.089 0.010 0.989 0.005 -HCB H533 C53 single 1.089 0.010 0.989 0.005 -HCB C16 C17 single 1.507 0.020 1.507 0.020 -HCB C54 C17 single 1.524 0.020 1.524 0.020 -HCB C17 C55 single 1.524 0.020 1.524 0.020 -HCB C18 C17 single 1.524 0.020 1.524 0.020 -HCB H541 C54 single 1.089 0.010 0.989 0.005 -HCB H542 C54 single 1.089 0.010 0.989 0.005 -HCB H543 C54 single 1.089 0.010 0.989 0.005 -HCB C55 C56 single 1.524 0.020 1.524 0.020 -HCB H551 C55 single 1.089 0.010 0.989 0.005 -HCB H552 C55 single 1.089 0.010 0.989 0.005 -HCB C56 C57 single 1.510 0.020 1.510 0.020 -HCB H561 C56 single 1.089 0.010 0.989 0.005 -HCB H562 C56 single 1.089 0.010 0.989 0.005 -HCB O58 C57 double 1.220 0.020 1.220 0.020 -HCB C57 N59 single 1.330 0.020 1.330 0.020 -HCB N59 C1P single 1.450 0.020 1.450 0.020 -HCB H59 N59 single 1.016 0.010 0.899 0.007 -HCB C60 C18 single 1.524 0.020 1.524 0.020 -HCB C19 C18 single 1.524 0.020 1.524 0.020 -HCB H18 C18 single 1.089 0.010 0.989 0.005 -HCB C61 C60 single 1.510 0.020 1.510 0.020 -HCB H601 C60 single 1.089 0.010 0.989 0.005 -HCB H602 C60 single 1.089 0.010 0.989 0.005 -HCB O63 C61 double 1.220 0.020 1.220 0.020 -HCB N62 C61 single 1.332 0.020 1.332 0.020 -HCB H621 N62 single 1.016 0.010 0.899 0.007 -HCB H622 N62 single 1.016 0.010 0.899 0.007 -HCB H19 C19 single 1.089 0.010 0.989 0.005 -HCB C1P C2P single 1.524 0.020 1.524 0.020 -HCB H1P1 C1P single 1.089 0.010 0.989 0.005 -HCB H1P2 C1P single 1.089 0.010 0.989 0.005 -HCB C3P C2P single 1.524 0.020 1.524 0.020 -HCB C2P O3 single 1.426 0.020 1.426 0.020 -HCB H2P C2P single 1.089 0.010 0.989 0.005 -HCB H3P1 C3P single 1.089 0.010 0.989 0.005 -HCB H3P2 C3P single 1.089 0.010 0.989 0.005 -HCB H3P3 C3P single 1.089 0.010 0.989 0.005 -HCB O3 P single 1.610 0.020 1.610 0.020 -HCB O4 P deloc 1.510 0.020 1.510 0.020 -HCB P O5 deloc 1.510 0.020 1.510 0.020 -HCB O2 P single 1.610 0.020 1.610 0.020 -HCB C3R O2 single 1.426 0.020 1.426 0.020 -HCB C3R C2R single 1.524 0.020 1.524 0.020 -HCB C4R C3R single 1.524 0.020 1.524 0.020 -HCB H3R C3R single 1.089 0.010 0.989 0.005 -HCB O7R C2R single 1.432 0.020 1.432 0.020 -HCB C2R C1R single 1.524 0.020 1.524 0.020 -HCB H2R C2R single 1.089 0.010 0.989 0.005 -HCB H7R O7R single 0.970 0.012 0.839 0.014 -HCB C1R O6R single 1.426 0.020 1.426 0.020 -HCB N1B C1R single 1.485 0.020 1.485 0.020 -HCB H1R C1R single 1.089 0.010 0.989 0.005 -HCB O6R C4R single 1.426 0.020 1.426 0.020 -HCB C5R C4R single 1.524 0.020 1.524 0.020 -HCB H4R C4R single 1.089 0.010 0.989 0.005 -HCB O8R C5R single 1.432 0.020 1.432 0.020 -HCB H5R1 C5R single 1.089 0.010 0.989 0.005 -HCB H5R2 C5R single 1.089 0.010 0.989 0.005 -HCB H8R O8R single 0.970 0.012 0.839 0.014 -HCB N1B C8B single 1.337 0.020 1.337 0.020 -HCB C2B N1B single 1.337 0.020 1.337 0.020 -HCB C8B C9B single 1.490 0.020 1.490 0.020 -HCB C8B C7B double 1.390 0.020 1.390 0.020 -HCB N3B C2B double 1.350 0.020 1.350 0.020 -HCB H2B C2B single 1.082 0.013 0.975 0.010 -HCB C9B N3B single 1.350 0.020 1.350 0.020 -HCB C4B C9B double 1.390 0.020 1.390 0.020 -HCB C5B C4B single 1.390 0.020 1.390 0.020 -HCB H4B C4B single 1.082 0.013 0.975 0.010 -HCB O5M C5B single 1.362 0.020 1.362 0.020 -HCB C6B C5B double 1.390 0.020 1.390 0.020 -HCB H5M O5M single 0.970 0.012 0.839 0.014 -HCB C7B C6B single 1.390 0.020 1.390 0.020 -HCB H6B C6B single 1.082 0.013 0.975 0.010 -HCB H7B C7B single 1.082 0.013 0.975 0.010 +HCB CO N21 SING n 1.87 0.05 1.87 0.05 +HCB CO N22 SING n 1.87 0.05 1.87 0.05 +HCB CO N23 SING n 1.87 0.05 1.87 0.05 +HCB CO N24 SING n 1.84 0.05 1.84 0.05 +HCB N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 +HCB N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 +HCB N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 +HCB N22 C9 DOUBLE n 1.355 0.0191 1.355 0.0191 +HCB N23 C11 SINGLE n 1.357 0.0200 1.357 0.0200 +HCB N23 C14 DOUBLE n 1.357 0.0200 1.357 0.0200 +HCB N24 C16 SINGLE n 1.294 0.0168 1.294 0.0168 +HCB N24 C19 SINGLE n 1.473 0.0164 1.473 0.0164 +HCB C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +HCB C1 C2 SINGLE n 1.560 0.0175 1.560 0.0175 +HCB C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +HCB C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +HCB C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +HCB C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +HCB C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +HCB C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +HCB C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +HCB C3 C4 SINGLE n 1.518 0.0114 1.518 0.0114 +HCB C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +HCB C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +HCB C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +HCB C4 C5 SINGLE n 1.347 0.0200 1.347 0.0200 +HCB C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +HCB C5 C6 DOUBLE n 1.347 0.0200 1.347 0.0200 +HCB C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +HCB C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +HCB C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +HCB C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +HCB C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +HCB C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +HCB C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +HCB C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +HCB C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +HCB C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +HCB C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +HCB C9 C10 SINGLE n 1.369 0.0200 1.369 0.0200 +HCB C10 C11 DOUBLE n 1.369 0.0200 1.369 0.0200 +HCB C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +HCB C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +HCB C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +HCB C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +HCB C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +HCB C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +HCB C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +HCB C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +HCB C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +HCB C14 C15 SINGLE n 1.347 0.0200 1.347 0.0200 +HCB C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +HCB C15 C16 DOUBLE n 1.347 0.0200 1.347 0.0200 +HCB C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +HCB C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +HCB C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +HCB C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +HCB C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +HCB C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +HCB C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +HCB C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +HCB N59 C1P SINGLE n 1.455 0.0100 1.455 0.0100 +HCB C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +HCB C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +HCB C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +HCB C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +HCB C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +HCB C1P C2P SINGLE n 1.514 0.0173 1.514 0.0173 +HCB C2P C3P SINGLE n 1.511 0.0100 1.511 0.0100 +HCB C2P O3 SINGLE n 1.452 0.0100 1.452 0.0100 +HCB O3 P SINGLE n 1.584 0.0100 1.584 0.0100 +HCB O4 P SINGLE n 1.491 0.0100 1.491 0.0100 +HCB O5 P DOUBLE n 1.491 0.0100 1.491 0.0100 +HCB P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +HCB O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +HCB C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +HCB C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +HCB C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +HCB C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +HCB C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +HCB C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +HCB O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +HCB C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +HCB C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +HCB N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +HCB N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +HCB C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +HCB C8B C7B SINGLE y 1.392 0.0100 1.392 0.0100 +HCB C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +HCB N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +HCB C9B C4B SINGLE y 1.397 0.0100 1.397 0.0100 +HCB C4B C5B DOUBLE y 1.378 0.0106 1.378 0.0106 +HCB C5B O5M SINGLE n 1.368 0.0100 1.368 0.0100 +HCB C5B C6B SINGLE y 1.401 0.0100 1.401 0.0100 +HCB C6B C7B DOUBLE y 1.375 0.0100 1.375 0.0100 +HCB C20 H201 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C20 H202 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C20 H203 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C25 H251 SINGLE n 1.092 0.0100 0.974 0.0132 +HCB C25 H252 SINGLE n 1.092 0.0100 0.974 0.0132 +HCB C25 H253 SINGLE n 1.092 0.0100 0.974 0.0132 +HCB C26 H261 SINGLE n 1.092 0.0100 0.990 0.0100 +HCB C26 H262 SINGLE n 1.092 0.0100 0.990 0.0100 +HCB N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C3 H3 SINGLE n 1.092 0.0100 0.985 0.0144 +HCB C30 H301 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C30 H302 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C31 H311 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB C31 H312 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB N33 H331 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N33 H332 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C35 H353 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C36 H361 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C36 H362 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C36 H363 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C37 H371 SINGLE n 1.092 0.0100 0.970 0.0132 +HCB C37 H372 SINGLE n 1.092 0.0100 0.970 0.0132 +HCB N40 H401 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N40 H402 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C8 H8 SINGLE n 1.092 0.0100 0.993 0.0100 +HCB C41 H411 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C41 H412 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C42 H421 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB C42 H422 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB N45 H451 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N45 H452 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +HCB C46 H461 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C46 H462 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C46 H463 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C47 H471 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C47 H472 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C47 H473 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C13 H13 SINGLE n 1.092 0.0100 0.993 0.0100 +HCB C48 H481 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C48 H482 SINGLE n 1.092 0.0100 0.985 0.0191 +HCB C49 H491 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB C49 H492 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB N52 H521 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N52 H522 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C53 H531 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C53 H532 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C53 H533 SINGLE n 1.092 0.0100 0.970 0.0100 +HCB C54 H541 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C54 H542 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C54 H543 SINGLE n 1.092 0.0100 0.976 0.0200 +HCB C55 H551 SINGLE n 1.092 0.0100 0.978 0.0105 +HCB C55 H552 SINGLE n 1.092 0.0100 0.978 0.0105 +HCB C56 H561 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB C56 H562 SINGLE n 1.092 0.0100 0.968 0.0146 +HCB N59 H59 SINGLE n 1.013 0.0120 0.874 0.0200 +HCB C18 H18 SINGLE n 1.092 0.0100 0.995 0.0100 +HCB C60 H601 SINGLE n 1.092 0.0100 0.975 0.0153 +HCB C60 H602 SINGLE n 1.092 0.0100 0.975 0.0153 +HCB N62 H621 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB N62 H622 SINGLE n 1.013 0.0120 0.887 0.0200 +HCB C19 H19 SINGLE n 1.092 0.0100 0.988 0.0162 +HCB C1P H1P1 SINGLE n 1.092 0.0100 0.986 0.0113 +HCB C1P H1P2 SINGLE n 1.092 0.0100 0.986 0.0113 +HCB C2P H2P SINGLE n 1.092 0.0100 0.994 0.0133 +HCB C3P H3P1 SINGLE n 1.092 0.0100 0.972 0.0156 +HCB C3P H3P2 SINGLE n 1.092 0.0100 0.972 0.0156 +HCB C3P H3P3 SINGLE n 1.092 0.0100 0.972 0.0156 +HCB C3R H3R SINGLE n 1.092 0.0100 0.986 0.0150 +HCB C2R H2R SINGLE n 1.092 0.0100 0.991 0.0200 +HCB O7R H7R SINGLE n 0.972 0.0180 0.839 0.0200 +HCB C1R H1R SINGLE n 1.092 0.0100 0.994 0.0114 +HCB C4R H4R SINGLE n 1.092 0.0100 0.990 0.0200 +HCB C5R H5R1 SINGLE n 1.092 0.0100 0.979 0.0200 +HCB C5R H5R2 SINGLE n 1.092 0.0100 0.979 0.0200 +HCB O8R H8R SINGLE n 0.972 0.0180 0.846 0.0200 +HCB C2B H2B SINGLE n 1.085 0.0150 0.939 0.0149 +HCB C4B H4B SINGLE n 1.085 0.0150 0.948 0.0200 +HCB O5M H5M SINGLE n 0.966 0.0059 0.858 0.0200 +HCB C6B H6B SINGLE n 1.085 0.0150 0.941 0.0192 +HCB C7B H7B SINGLE n 1.085 0.0150 0.941 0.0169 loop_ _chem_comp_angle.comp_id @@ -587,352 +768,344 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HCB O5 P O4 119.900 3.000 -HCB O5 P O2 108.200 3.000 -HCB O5 P O3 108.200 3.000 -HCB O4 P O2 108.200 3.000 -HCB O4 P O3 108.200 3.000 -HCB O2 P O3 102.600 3.000 -HCB P O2 C3R 120.500 3.000 -HCB O2 C3R H3R 109.470 3.000 -HCB O2 C3R C4R 109.470 3.000 -HCB O2 C3R C2R 109.470 3.000 -HCB H3R C3R C4R 108.340 3.000 -HCB H3R C3R C2R 108.340 3.000 -HCB C4R C3R C2R 111.000 3.000 -HCB C3R C4R H4R 108.340 3.000 -HCB C3R C4R C5R 111.000 3.000 -HCB C3R C4R O6R 109.470 3.000 -HCB H4R C4R C5R 108.340 3.000 -HCB H4R C4R O6R 109.470 3.000 -HCB C5R C4R O6R 109.470 3.000 -HCB C4R C5R H5R1 109.470 3.000 -HCB C4R C5R H5R2 109.470 3.000 -HCB C4R C5R O8R 109.470 3.000 -HCB H5R1 C5R H5R2 107.900 3.000 -HCB H5R1 C5R O8R 109.470 3.000 -HCB H5R2 C5R O8R 109.470 3.000 -HCB C5R O8R H8R 109.470 3.000 -HCB C4R O6R C1R 111.800 3.000 -HCB O6R C1R H1R 109.470 3.000 -HCB O6R C1R N1B 109.470 3.000 -HCB O6R C1R C2R 109.470 3.000 -HCB H1R C1R N1B 109.470 3.000 -HCB H1R C1R C2R 108.340 3.000 -HCB N1B C1R C2R 109.470 3.000 -HCB C1R N1B C2B 126.000 3.000 -HCB C1R N1B C8B 126.000 3.000 -HCB C2B N1B C8B 108.000 3.000 -HCB N1B C2B H2B 126.000 3.000 -HCB N1B C2B N3B 108.000 3.000 -HCB H2B C2B N3B 126.000 3.000 -HCB C2B N3B C9B 108.000 3.000 -HCB N3B C9B C4B 132.000 3.000 -HCB N3B C9B C8B 108.000 3.000 -HCB C4B C9B C8B 120.000 3.000 -HCB C9B C4B H4B 120.000 3.000 -HCB C9B C4B C5B 120.000 3.000 -HCB H4B C4B C5B 120.000 3.000 -HCB C4B C5B O5M 120.000 3.000 -HCB C4B C5B C6B 120.000 3.000 -HCB O5M C5B C6B 120.000 3.000 -HCB C5B O5M H5M 109.470 3.000 -HCB C5B C6B H6B 120.000 3.000 -HCB C5B C6B C7B 120.000 3.000 -HCB H6B C6B C7B 120.000 3.000 -HCB C6B C7B H7B 120.000 3.000 -HCB C6B C7B C8B 120.000 3.000 -HCB H7B C7B C8B 120.000 3.000 -HCB C7B C8B N1B 132.000 3.000 -HCB C7B C8B C9B 120.000 3.000 -HCB N1B C8B C9B 108.000 3.000 -HCB C1R C2R H2R 108.340 3.000 -HCB C1R C2R O7R 109.470 3.000 -HCB C1R C2R C3R 111.000 3.000 -HCB H2R C2R O7R 109.470 3.000 -HCB H2R C2R C3R 108.340 3.000 -HCB O7R C2R C3R 109.470 3.000 -HCB C2R O7R H7R 109.470 3.000 -HCB P O3 C2P 120.500 3.000 -HCB O3 C2P H2P 109.470 3.000 -HCB O3 C2P C3P 109.470 3.000 -HCB O3 C2P C1P 109.470 3.000 -HCB H2P C2P C3P 108.340 3.000 -HCB H2P C2P C1P 108.340 3.000 -HCB C3P C2P C1P 111.000 3.000 -HCB C2P C3P H3P3 109.470 3.000 -HCB C2P C3P H3P2 109.470 3.000 -HCB C2P C3P H3P1 109.470 3.000 -HCB H3P3 C3P H3P2 109.470 3.000 -HCB H3P3 C3P H3P1 109.470 3.000 -HCB H3P2 C3P H3P1 109.470 3.000 -HCB C2P C1P H1P1 109.470 3.000 -HCB C2P C1P H1P2 109.470 3.000 -HCB C2P C1P N59 110.000 3.000 -HCB H1P1 C1P H1P2 107.900 3.000 -HCB H1P1 C1P N59 109.470 3.000 -HCB H1P2 C1P N59 109.470 3.000 -HCB C1P N59 H59 118.500 3.000 -HCB C1P N59 C57 121.500 3.000 -HCB H59 N59 C57 120.000 3.000 -HCB N59 C57 O58 123.000 3.000 -HCB N59 C57 C56 116.500 3.000 -HCB O58 C57 C56 120.500 3.000 -HCB C57 C56 H561 109.470 3.000 -HCB C57 C56 H562 109.470 3.000 -HCB C57 C56 C55 109.470 3.000 -HCB H561 C56 H562 107.900 3.000 -HCB H561 C56 C55 109.470 3.000 -HCB H562 C56 C55 109.470 3.000 -HCB C56 C55 H551 109.470 3.000 -HCB C56 C55 H552 109.470 3.000 -HCB C56 C55 C17 111.000 3.000 -HCB H551 C55 H552 107.900 3.000 -HCB H551 C55 C17 109.470 3.000 -HCB H552 C55 C17 109.470 3.000 -HCB C55 C17 C54 111.000 3.000 -HCB C55 C17 C18 111.000 3.000 -HCB C55 C17 C16 109.470 3.000 -HCB C54 C17 C18 111.000 3.000 -HCB C54 C17 C16 109.470 3.000 -HCB C18 C17 C16 109.470 3.000 -HCB C17 C54 H543 109.470 3.000 -HCB C17 C54 H542 109.470 3.000 -HCB C17 C54 H541 109.470 3.000 -HCB H543 C54 H542 109.470 3.000 -HCB H543 C54 H541 109.470 3.000 -HCB H542 C54 H541 109.470 3.000 -HCB C17 C18 H18 108.340 3.000 -HCB C17 C18 C60 111.000 3.000 -HCB C17 C18 C19 111.000 3.000 -HCB H18 C18 C60 108.340 3.000 -HCB H18 C18 C19 108.340 3.000 -HCB C60 C18 C19 111.000 3.000 -HCB C18 C60 H601 109.470 3.000 -HCB C18 C60 H602 109.470 3.000 -HCB C18 C60 C61 109.470 3.000 -HCB H601 C60 H602 107.900 3.000 -HCB H601 C60 C61 109.470 3.000 -HCB H602 C60 C61 109.470 3.000 -HCB C60 C61 N62 116.500 3.000 -HCB C60 C61 O63 120.500 3.000 -HCB N62 C61 O63 123.000 3.000 -HCB C61 N62 H622 120.000 3.000 -HCB C61 N62 H621 120.000 3.000 -HCB H622 N62 H621 120.000 3.000 -HCB C18 C19 H19 108.340 3.000 -HCB C18 C19 C1 111.000 3.000 -HCB C18 C19 N24 109.500 3.000 -HCB H19 C19 C1 108.340 3.000 -HCB H19 C19 N24 109.500 3.000 -HCB C1 C19 N24 109.500 3.000 -HCB C19 C1 C20 111.000 3.000 -HCB C19 C1 N21 109.500 3.000 -HCB C19 C1 C2 111.000 3.000 -HCB N21 C1 C2 109.500 3.000 -HCB C20 C1 N21 109.500 3.000 -HCB C20 C1 C2 111.000 3.000 -HCB C1 C20 H203 109.470 3.000 -HCB C1 C20 H202 109.470 3.000 -HCB C1 C20 H201 109.470 3.000 -HCB H203 C20 H202 109.470 3.000 -HCB H203 C20 H201 109.470 3.000 -HCB H202 C20 H201 109.470 3.000 -HCB C19 N24 CO 109.500 3.000 -HCB C19 N24 C16 109.470 3.000 -HCB CO N24 C16 109.500 3.000 -HCB N24 CO N21 90.000 3.000 -HCB N24 CO N22 90.000 3.000 -HCB N24 CO N23 90.000 3.000 -HCB N21 CO N22 90.000 3.000 -HCB N21 CO N23 90.000 3.000 -HCB N22 CO N23 90.000 3.000 -HCB C17 C16 C15 120.000 3.000 -HCB C17 C16 N24 120.000 3.000 -HCB C15 C16 N24 120.000 3.000 -HCB C16 C15 C53 120.000 3.000 -HCB C16 C15 C14 120.000 3.000 -HCB C53 C15 C14 120.000 3.000 -HCB C15 C53 H533 109.470 3.000 -HCB C15 C53 H532 109.470 3.000 -HCB C15 C53 H531 109.470 3.000 -HCB H533 C53 H532 109.470 3.000 -HCB H533 C53 H531 109.470 3.000 -HCB H532 C53 H531 109.470 3.000 -HCB C15 C14 N23 120.000 3.000 -HCB C15 C14 C13 120.000 3.000 -HCB N23 C14 C13 120.000 3.000 -HCB C14 N23 CO 109.500 3.000 -HCB C14 N23 C11 109.470 3.000 -HCB CO N23 C11 109.500 3.000 -HCB C14 C13 H13 108.810 3.000 -HCB C14 C13 C48 109.470 3.000 -HCB C14 C13 C12 109.470 3.000 -HCB H13 C13 C48 108.340 3.000 -HCB H13 C13 C12 108.340 3.000 -HCB C48 C13 C12 111.000 3.000 -HCB C13 C48 H481 109.470 3.000 -HCB C13 C48 H482 109.470 3.000 -HCB C13 C48 C49 111.000 3.000 -HCB H481 C48 H482 107.900 3.000 -HCB H481 C48 C49 109.470 3.000 -HCB H482 C48 C49 109.470 3.000 -HCB C48 C49 H491 109.470 3.000 -HCB C48 C49 H492 109.470 3.000 -HCB C48 C49 C50 109.470 3.000 -HCB H491 C49 H492 107.900 3.000 -HCB H491 C49 C50 109.470 3.000 -HCB H492 C49 C50 109.470 3.000 -HCB C49 C50 N52 116.500 3.000 -HCB C49 C50 O51 120.500 3.000 -HCB N52 C50 O51 123.000 3.000 -HCB C50 N52 H522 120.000 3.000 -HCB C50 N52 H521 120.000 3.000 -HCB H522 N52 H521 120.000 3.000 -HCB C13 C12 C46 111.000 3.000 -HCB C13 C12 C47 111.000 3.000 -HCB C13 C12 C11 109.470 3.000 -HCB C46 C12 C47 111.000 3.000 -HCB C46 C12 C11 109.470 3.000 -HCB C47 C12 C11 109.470 3.000 -HCB C12 C46 H463 109.470 3.000 -HCB C12 C46 H462 109.470 3.000 -HCB C12 C46 H461 109.470 3.000 -HCB H463 C46 H462 109.470 3.000 -HCB H463 C46 H461 109.470 3.000 -HCB H462 C46 H461 109.470 3.000 -HCB C12 C47 H473 109.470 3.000 -HCB C12 C47 H472 109.470 3.000 -HCB C12 C47 H471 109.470 3.000 -HCB H473 C47 H472 109.470 3.000 -HCB H473 C47 H471 109.470 3.000 -HCB H472 C47 H471 109.470 3.000 -HCB C12 C11 C10 120.000 3.000 -HCB C12 C11 N23 120.000 3.000 -HCB C10 C11 N23 120.000 3.000 -HCB C11 C10 H10 120.000 3.000 -HCB C11 C10 C9 120.000 3.000 -HCB H10 C10 C9 120.000 3.000 -HCB C10 C9 N22 120.000 3.000 -HCB C10 C9 C8 120.000 3.000 -HCB N22 C9 C8 120.000 3.000 -HCB C9 N22 CO 109.500 3.000 -HCB C9 N22 C6 109.470 3.000 -HCB CO N22 C6 109.500 3.000 -HCB C9 C8 H8 108.810 3.000 -HCB C9 C8 C41 109.470 3.000 -HCB C9 C8 C7 109.470 3.000 -HCB H8 C8 C41 108.340 3.000 -HCB H8 C8 C7 108.340 3.000 -HCB C41 C8 C7 111.000 3.000 -HCB C8 C41 H411 109.470 3.000 -HCB C8 C41 H412 109.470 3.000 -HCB C8 C41 C42 111.000 3.000 -HCB H411 C41 H412 107.900 3.000 -HCB H411 C41 C42 109.470 3.000 -HCB H412 C41 C42 109.470 3.000 -HCB C41 C42 H421 109.470 3.000 -HCB C41 C42 H422 109.470 3.000 -HCB C41 C42 C43 109.470 3.000 -HCB H421 C42 H422 107.900 3.000 -HCB H421 C42 C43 109.470 3.000 -HCB H422 C42 C43 109.470 3.000 -HCB C42 C43 N45 116.500 3.000 -HCB C42 C43 O44 120.500 3.000 -HCB N45 C43 O44 123.000 3.000 -HCB C43 N45 H452 120.000 3.000 -HCB C43 N45 H451 120.000 3.000 -HCB H452 N45 H451 120.000 3.000 -HCB C8 C7 C36 111.000 3.000 -HCB C8 C7 C37 111.000 3.000 -HCB C8 C7 C6 109.470 3.000 -HCB C36 C7 C37 111.000 3.000 -HCB C36 C7 C6 109.470 3.000 -HCB C37 C7 C6 109.470 3.000 -HCB C7 C36 H363 109.470 3.000 -HCB C7 C36 H362 109.470 3.000 -HCB C7 C36 H361 109.470 3.000 -HCB H363 C36 H362 109.470 3.000 -HCB H363 C36 H361 109.470 3.000 -HCB H362 C36 H361 109.470 3.000 -HCB C7 C37 H371 109.470 3.000 -HCB C7 C37 H372 109.470 3.000 -HCB C7 C37 C38 109.470 3.000 -HCB H371 C37 H372 107.900 3.000 -HCB H371 C37 C38 109.470 3.000 -HCB H372 C37 C38 109.470 3.000 -HCB C37 C38 N40 116.500 3.000 -HCB C37 C38 O39 120.500 3.000 -HCB N40 C38 O39 123.000 3.000 -HCB C38 N40 H402 120.000 3.000 -HCB C38 N40 H401 120.000 3.000 -HCB H402 N40 H401 120.000 3.000 -HCB C7 C6 C5 120.000 3.000 -HCB C7 C6 N22 120.000 3.000 -HCB C5 C6 N22 120.000 3.000 -HCB C6 C5 C35 120.000 3.000 -HCB C6 C5 C4 120.000 3.000 -HCB C35 C5 C4 120.000 3.000 -HCB C5 C35 H353 109.470 3.000 -HCB C5 C35 H352 109.470 3.000 -HCB C5 C35 H351 109.470 3.000 -HCB H353 C35 H352 109.470 3.000 -HCB H353 C35 H351 109.470 3.000 -HCB H352 C35 H351 109.470 3.000 -HCB C5 C4 N21 120.000 3.000 -HCB C5 C4 C3 120.000 3.000 -HCB N21 C4 C3 120.000 3.000 -HCB C4 N21 CO 109.500 3.000 -HCB C4 N21 C1 109.500 3.000 -HCB CO N21 C1 109.500 3.000 -HCB C4 C3 H3 108.810 3.000 -HCB C4 C3 C30 109.470 3.000 -HCB C4 C3 C2 109.470 3.000 -HCB H3 C3 C30 108.340 3.000 -HCB H3 C3 C2 108.340 3.000 -HCB C30 C3 C2 111.000 3.000 -HCB C3 C30 H301 109.470 3.000 -HCB C3 C30 H302 109.470 3.000 -HCB C3 C30 C31 111.000 3.000 -HCB H301 C30 H302 107.900 3.000 -HCB H301 C30 C31 109.470 3.000 -HCB H302 C30 C31 109.470 3.000 -HCB C30 C31 H311 109.470 3.000 -HCB C30 C31 H312 109.470 3.000 -HCB C30 C31 C32 109.470 3.000 -HCB H311 C31 H312 107.900 3.000 -HCB H311 C31 C32 109.470 3.000 -HCB H312 C31 C32 109.470 3.000 -HCB C31 C32 N33 116.500 3.000 -HCB C31 C32 O34 120.500 3.000 -HCB N33 C32 O34 123.000 3.000 -HCB C32 N33 H332 120.000 3.000 -HCB C32 N33 H331 120.000 3.000 -HCB H332 N33 H331 120.000 3.000 -HCB C3 C2 C25 111.000 3.000 -HCB C3 C2 C26 111.000 3.000 -HCB C3 C2 C1 111.000 3.000 -HCB C25 C2 C26 111.000 3.000 -HCB C25 C2 C1 111.000 3.000 -HCB C26 C2 C1 111.000 3.000 -HCB C2 C25 H253 109.470 3.000 -HCB C2 C25 H252 109.470 3.000 -HCB C2 C25 H251 109.470 3.000 -HCB H253 C25 H252 109.470 3.000 -HCB H253 C25 H251 109.470 3.000 -HCB H252 C25 H251 109.470 3.000 -HCB C2 C26 H261 109.470 3.000 -HCB C2 C26 H262 109.470 3.000 -HCB C2 C26 C27 109.470 3.000 -HCB H261 C26 H262 107.900 3.000 -HCB H261 C26 C27 109.470 3.000 -HCB H262 C26 C27 109.470 3.000 -HCB C26 C27 O28 120.500 3.000 -HCB C26 C27 N29 116.500 3.000 -HCB O28 C27 N29 123.000 3.000 -HCB C27 N29 H292 120.000 3.000 -HCB C27 N29 H291 120.000 3.000 -HCB H292 N29 H291 120.000 3.000 +HCB C1 N21 C4 108.128 3.00 +HCB C6 N22 C9 108.742 1.50 +HCB C11 N23 C14 108.742 1.50 +HCB C16 N24 C19 108.128 3.00 +HCB N21 C1 C20 110.055 3.00 +HCB N21 C1 C2 104.755 3.00 +HCB N21 C1 C19 108.813 3.00 +HCB C20 C1 C2 113.530 3.00 +HCB C20 C1 C19 111.229 3.00 +HCB C2 C1 C19 114.334 3.00 +HCB C1 C20 H201 109.484 1.50 +HCB C1 C20 H202 109.484 1.50 +HCB C1 C20 H203 109.484 1.50 +HCB H201 C20 H202 109.496 2.13 +HCB H201 C20 H203 109.496 2.13 +HCB H202 C20 H203 109.496 2.13 +HCB C1 C2 C25 113.530 3.00 +HCB C1 C2 C26 113.530 3.00 +HCB C1 C2 C3 104.595 3.00 +HCB C25 C2 C26 110.191 1.50 +HCB C25 C2 C3 114.132 1.50 +HCB C26 C2 C3 107.144 1.50 +HCB C2 C25 H251 109.469 1.50 +HCB C2 C25 H252 109.469 1.50 +HCB C2 C25 H253 109.469 1.50 +HCB H251 C25 H252 109.332 1.58 +HCB H251 C25 H253 109.332 1.58 +HCB H252 C25 H253 109.332 1.58 +HCB C2 C26 C27 115.051 1.50 +HCB C2 C26 H261 108.507 1.50 +HCB C2 C26 H262 108.507 1.50 +HCB C27 C26 H261 108.462 1.50 +HCB C27 C26 H262 108.462 1.50 +HCB H261 C26 H262 107.490 1.50 +HCB C26 C27 O28 121.175 2.80 +HCB C26 C27 N29 116.762 3.00 +HCB O28 C27 N29 122.063 1.50 +HCB C27 N29 H291 119.975 1.50 +HCB C27 N29 H292 119.975 1.50 +HCB H291 N29 H292 120.050 3.00 +HCB C2 C3 C30 118.950 1.50 +HCB C2 C3 C4 103.889 3.00 +HCB C2 C3 H3 108.277 1.50 +HCB C30 C3 C4 111.549 3.00 +HCB C30 C3 H3 109.515 1.50 +HCB C4 C3 H3 111.033 3.00 +HCB C3 C30 C31 114.209 3.00 +HCB C3 C30 H301 108.813 1.50 +HCB C3 C30 H302 108.813 1.50 +HCB C31 C30 H301 108.703 1.50 +HCB C31 C30 H302 108.703 1.50 +HCB H301 C30 H302 107.711 1.50 +HCB C30 C31 C32 113.468 3.00 +HCB C30 C31 H311 108.869 1.50 +HCB C30 C31 H312 108.869 1.50 +HCB C32 C31 H311 108.867 1.50 +HCB C32 C31 H312 108.867 1.50 +HCB H311 C31 H312 107.930 1.50 +HCB C31 C32 O34 120.409 1.50 +HCB C31 C32 N33 117.063 2.62 +HCB O34 C32 N33 122.527 1.50 +HCB C32 N33 H331 119.917 2.87 +HCB C32 N33 H332 119.917 2.87 +HCB H331 N33 H332 120.165 3.00 +HCB N21 C4 C3 112.289 2.95 +HCB N21 C4 C5 123.194 3.00 +HCB C3 C4 C5 124.518 3.00 +HCB C4 C5 C35 118.925 1.50 +HCB C4 C5 C6 122.150 3.00 +HCB C35 C5 C6 118.925 1.50 +HCB C5 C35 H351 109.470 1.50 +HCB C5 C35 H352 109.470 1.50 +HCB C5 C35 H353 109.470 1.50 +HCB H351 C35 H352 109.470 1.50 +HCB H351 C35 H353 109.470 1.50 +HCB H352 C35 H353 109.470 1.50 +HCB N22 C6 C5 123.098 1.50 +HCB N22 C6 C7 112.181 1.50 +HCB C5 C6 C7 124.721 3.00 +HCB C6 C7 C36 110.864 1.70 +HCB C6 C7 C37 111.549 3.00 +HCB C6 C7 C8 103.889 3.00 +HCB C36 C7 C37 110.778 1.50 +HCB C36 C7 C8 111.605 1.50 +HCB C37 C7 C8 106.147 3.00 +HCB C7 C36 H361 109.463 1.50 +HCB C7 C36 H362 109.463 1.50 +HCB C7 C36 H363 109.463 1.50 +HCB H361 C36 H362 109.332 1.58 +HCB H361 C36 H363 109.332 1.58 +HCB H362 C36 H363 109.332 1.58 +HCB C7 C37 C38 115.438 2.39 +HCB C7 C37 H371 108.418 1.50 +HCB C7 C37 H372 108.418 1.50 +HCB C38 C37 H371 108.462 1.50 +HCB C38 C37 H372 108.462 1.50 +HCB H371 C37 H372 107.490 1.50 +HCB C37 C38 O39 121.175 2.80 +HCB C37 C38 N40 116.762 3.00 +HCB O39 C38 N40 122.063 1.50 +HCB C38 N40 H401 119.975 1.50 +HCB C38 N40 H402 119.975 1.50 +HCB H401 N40 H402 120.050 3.00 +HCB C7 C8 C41 114.479 1.67 +HCB C7 C8 C9 103.889 3.00 +HCB C7 C8 H8 110.439 1.50 +HCB C41 C8 C9 111.549 3.00 +HCB C41 C8 H8 109.515 1.50 +HCB C9 C8 H8 111.033 3.00 +HCB C8 C41 C42 114.209 3.00 +HCB C8 C41 H411 108.813 1.50 +HCB C8 C41 H412 108.813 1.50 +HCB C42 C41 H411 108.703 1.50 +HCB C42 C41 H412 108.703 1.50 +HCB H411 C41 H412 107.711 1.50 +HCB C41 C42 C43 113.468 3.00 +HCB C41 C42 H421 108.869 1.50 +HCB C41 C42 H422 108.869 1.50 +HCB C43 C42 H421 108.867 1.50 +HCB C43 C42 H422 108.867 1.50 +HCB H421 C42 H422 107.930 1.50 +HCB C42 C43 O44 120.409 1.50 +HCB C42 C43 N45 117.063 2.62 +HCB O44 C43 N45 122.527 1.50 +HCB C43 N45 H451 119.917 2.87 +HCB C43 N45 H452 119.917 2.87 +HCB H451 N45 H452 120.165 3.00 +HCB N22 C9 C8 113.183 1.78 +HCB N22 C9 C10 123.425 3.00 +HCB C8 C9 C10 123.392 3.00 +HCB C9 C10 C11 124.283 3.00 +HCB C9 C10 H10 117.859 2.75 +HCB C11 C10 H10 117.859 2.75 +HCB N23 C11 C10 123.534 3.00 +HCB N23 C11 C12 113.814 1.50 +HCB C10 C11 C12 122.652 2.57 +HCB C11 C12 C46 110.864 1.70 +HCB C11 C12 C47 110.864 1.70 +HCB C11 C12 C13 103.889 3.00 +HCB C46 C12 C47 109.315 1.50 +HCB C46 C12 C13 112.404 3.00 +HCB C47 C12 C13 112.404 3.00 +HCB C12 C46 H461 109.464 1.50 +HCB C12 C46 H462 109.464 1.50 +HCB C12 C46 H463 109.464 1.50 +HCB H461 C46 H462 109.332 1.58 +HCB H461 C46 H463 109.332 1.58 +HCB H462 C46 H463 109.332 1.58 +HCB C12 C47 H471 109.464 1.50 +HCB C12 C47 H472 109.464 1.50 +HCB C12 C47 H473 109.464 1.50 +HCB H471 C47 H472 109.332 1.58 +HCB H471 C47 H473 109.332 1.58 +HCB H472 C47 H473 109.332 1.58 +HCB C12 C13 C48 115.886 3.00 +HCB C12 C13 C14 103.889 3.00 +HCB C12 C13 H13 110.273 1.50 +HCB C48 C13 C14 111.549 3.00 +HCB C48 C13 H13 109.515 1.50 +HCB C14 C13 H13 111.033 3.00 +HCB C13 C48 C49 114.209 3.00 +HCB C13 C48 H481 108.813 1.50 +HCB C13 C48 H482 108.813 1.50 +HCB C49 C48 H481 108.703 1.50 +HCB C49 C48 H482 108.703 1.50 +HCB H481 C48 H482 107.711 1.50 +HCB C48 C49 C50 113.468 3.00 +HCB C48 C49 H491 108.869 1.50 +HCB C48 C49 H492 108.869 1.50 +HCB C50 C49 H491 108.867 1.50 +HCB C50 C49 H492 108.867 1.50 +HCB H491 C49 H492 107.930 1.50 +HCB C49 C50 O51 120.409 1.50 +HCB C49 C50 N52 117.063 2.62 +HCB O51 C50 N52 122.527 1.50 +HCB C50 N52 H521 119.917 2.87 +HCB C50 N52 H522 119.917 2.87 +HCB H521 N52 H522 120.165 3.00 +HCB N23 C14 C13 111.833 1.78 +HCB N23 C14 C15 123.272 1.50 +HCB C13 C14 C15 124.895 3.00 +HCB C14 C15 C53 118.925 1.50 +HCB C14 C15 C16 122.150 3.00 +HCB C53 C15 C16 118.925 1.50 +HCB C15 C53 H531 109.470 1.50 +HCB C15 C53 H532 109.470 1.50 +HCB C15 C53 H533 109.470 1.50 +HCB H531 C53 H532 109.470 1.50 +HCB H531 C53 H533 109.470 1.50 +HCB H532 C53 H533 109.470 1.50 +HCB N24 C16 C15 123.194 3.00 +HCB N24 C16 C17 112.289 2.95 +HCB C15 C16 C17 124.518 3.00 +HCB C16 C17 C54 110.864 1.70 +HCB C16 C17 C55 111.549 3.00 +HCB C16 C17 C18 103.889 3.00 +HCB C54 C17 C55 109.774 1.50 +HCB C54 C17 C18 111.996 1.50 +HCB C55 C17 C18 110.822 1.50 +HCB C17 C54 H541 109.463 1.50 +HCB C17 C54 H542 109.463 1.50 +HCB C17 C54 H543 109.463 1.50 +HCB H541 C54 H542 109.332 1.58 +HCB H541 C54 H543 109.332 1.58 +HCB H542 C54 H543 109.332 1.58 +HCB C17 C55 C56 115.629 1.50 +HCB C17 C55 H551 108.531 1.50 +HCB C17 C55 H552 108.531 1.50 +HCB C56 C55 H551 108.376 1.50 +HCB C56 C55 H552 108.376 1.50 +HCB H551 C55 H552 107.571 1.50 +HCB C55 C56 C57 113.194 3.00 +HCB C55 C56 H561 109.494 1.50 +HCB C55 C56 H562 109.494 1.50 +HCB C57 C56 H561 109.407 1.50 +HCB C57 C56 H562 109.407 1.50 +HCB H561 C56 H562 107.930 1.50 +HCB C56 C57 O58 121.526 2.07 +HCB C56 C57 N59 116.443 2.17 +HCB O58 C57 N59 122.032 1.50 +HCB C57 N59 C1P 123.276 3.00 +HCB C57 N59 H59 118.025 3.00 +HCB C1P N59 H59 118.699 1.50 +HCB C17 C18 C60 115.816 1.50 +HCB C17 C18 C19 104.595 3.00 +HCB C17 C18 H18 107.985 1.50 +HCB C60 C18 C19 114.226 3.00 +HCB C60 C18 H18 108.011 1.50 +HCB C19 C18 H18 107.700 2.40 +HCB C18 C60 C61 112.782 3.00 +HCB C18 C60 H601 108.983 1.50 +HCB C18 C60 H602 108.983 1.50 +HCB C61 C60 H601 108.950 1.50 +HCB C61 C60 H602 108.950 1.50 +HCB H601 C60 H602 107.658 1.50 +HCB C60 C61 O63 120.779 1.50 +HCB C60 C61 N62 116.858 1.50 +HCB O63 C61 N62 122.364 1.50 +HCB C61 N62 H621 119.975 1.50 +HCB C61 N62 H622 119.975 1.50 +HCB H621 N62 H622 120.050 3.00 +HCB N24 C19 C1 108.813 3.00 +HCB N24 C19 C18 104.755 3.00 +HCB N24 C19 H19 110.121 1.50 +HCB C1 C19 C18 114.334 3.00 +HCB C1 C19 H19 108.123 1.50 +HCB C18 C19 H19 110.152 2.22 +HCB N59 C1P C2P 112.555 3.00 +HCB N59 C1P H1P1 108.796 1.50 +HCB N59 C1P H1P2 108.796 1.50 +HCB C2P C1P H1P1 108.903 1.50 +HCB C2P C1P H1P2 108.903 1.50 +HCB H1P1 C1P H1P2 108.043 1.50 +HCB C1P C2P C3P 112.612 3.00 +HCB C1P C2P O3 108.543 3.00 +HCB C1P C2P H2P 108.403 3.00 +HCB C3P C2P O3 109.010 1.50 +HCB C3P C2P H2P 109.577 1.50 +HCB O3 C2P H2P 109.940 1.50 +HCB C2P C3P H3P1 109.477 1.50 +HCB C2P C3P H3P2 109.477 1.50 +HCB C2P C3P H3P3 109.477 1.50 +HCB H3P1 C3P H3P2 109.425 1.50 +HCB H3P1 C3P H3P3 109.425 1.50 +HCB H3P2 C3P H3P3 109.425 1.50 +HCB C2P O3 P 120.743 1.50 +HCB O3 P O4 108.942 3.00 +HCB O3 P O5 108.942 3.00 +HCB O3 P O2 99.698 1.50 +HCB O4 P O5 118.304 1.50 +HCB O4 P O2 109.493 3.00 +HCB O5 P O2 109.493 3.00 +HCB P O2 C3R 121.082 1.50 +HCB O2 C3R C2R 111.755 2.80 +HCB O2 C3R C4R 109.279 2.42 +HCB O2 C3R H3R 110.576 1.50 +HCB C2R C3R C4R 102.511 1.50 +HCB C2R C3R H3R 110.368 2.92 +HCB C4R C3R H3R 110.726 2.46 +HCB C3R C2R O7R 112.059 3.00 +HCB C3R C2R C1R 101.348 1.50 +HCB C3R C2R H2R 110.368 2.92 +HCB O7R C2R C1R 110.814 3.00 +HCB O7R C2R H2R 110.904 1.50 +HCB C1R C2R H2R 110.342 1.91 +HCB C2R O7R H7R 109.217 3.00 +HCB C2R C1R O6R 106.114 1.65 +HCB C2R C1R N1B 113.836 2.21 +HCB C2R C1R H1R 109.222 1.50 +HCB O6R C1R N1B 108.593 1.50 +HCB O6R C1R H1R 109.833 2.53 +HCB N1B C1R H1R 109.130 1.50 +HCB C1R O6R C4R 109.502 2.85 +HCB C3R C4R O6R 105.543 1.50 +HCB C3R C4R C5R 114.817 2.32 +HCB C3R C4R H4R 109.150 1.50 +HCB O6R C4R C5R 109.116 1.52 +HCB O6R C4R H4R 109.120 1.50 +HCB C5R C4R H4R 108.980 1.50 +HCB C4R C5R O8R 111.425 3.00 +HCB C4R C5R H5R1 109.295 2.17 +HCB C4R C5R H5R2 109.295 2.17 +HCB O8R C5R H5R1 109.289 1.50 +HCB O8R C5R H5R2 109.289 1.50 +HCB H5R1 C5R H5R2 108.243 3.00 +HCB C5R O8R H8R 109.004 3.00 +HCB C1R N1B C8B 126.742 3.00 +HCB C1R N1B C2B 126.845 3.00 +HCB C8B N1B C2B 106.414 1.50 +HCB N1B C8B C9B 106.420 1.50 +HCB N1B C8B C7B 132.120 1.74 +HCB C9B C8B C7B 121.460 1.50 +HCB N1B C2B N3B 112.636 1.50 +HCB N1B C2B H2B 122.941 3.00 +HCB N3B C2B H2B 124.423 1.50 +HCB C2B N3B C9B 105.259 1.50 +HCB C8B C9B N3B 109.271 3.00 +HCB C8B C9B C4B 120.149 1.50 +HCB N3B C9B C4B 130.580 3.00 +HCB C9B C4B C5B 117.822 1.50 +HCB C9B C4B H4B 120.886 1.50 +HCB C5B C4B H4B 121.293 1.50 +HCB C4B C5B O5M 120.224 3.00 +HCB C4B C5B C6B 121.476 1.50 +HCB O5M C5B C6B 118.300 3.00 +HCB C5B O5M H5M 109.369 1.50 +HCB C5B C6B C7B 121.153 1.50 +HCB C5B C6B H6B 119.311 1.50 +HCB C7B C6B H6B 119.536 1.50 +HCB C8B C7B C6B 117.941 1.50 +HCB C8B C7B H7B 121.330 1.50 +HCB C6B C7B H7B 120.729 1.50 +HCB N21 CO N23 180.0 9.02 +HCB N21 CO N24 90.065 6.121 +HCB N21 CO N22 90.065 6.121 +HCB N23 CO N24 90.065 6.121 +HCB N23 CO N22 90.065 6.121 +HCB N24 CO N22 180.0 9.02 loop_ _chem_comp_tor.comp_id @@ -944,97 +1117,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCB var_1 O5 P O2 C3R -56.581 20.000 1 -HCB var_2 P O2 C3R C4R -128.582 20.000 1 -HCB var_3 O2 C3R C2R C1R 118.630 20.000 3 -HCB var_4 O2 C3R C4R O6R -142.508 20.000 3 -HCB var_5 C3R C4R C5R O8R 179.614 20.000 3 -HCB var_6 C4R C5R O8R H8R -174.986 20.000 1 -HCB var_7 C3R C4R O6R C1R 40.347 20.000 1 -HCB var_8 C4R O6R C1R C2R -40.424 20.000 1 -HCB var_9 O6R C1R N1B C2B -16.652 20.000 1 -HCB CONST_1 C1R N1B C8B C7B 0.000 0.000 0 -HCB CONST_2 C1R N1B C2B N3B 180.000 0.000 0 -HCB CONST_3 N1B C2B N3B C9B 0.000 0.000 0 -HCB CONST_4 C2B N3B C9B C4B 180.000 0.000 0 -HCB CONST_5 N3B C9B C4B C5B 180.000 0.000 0 -HCB CONST_6 C9B C4B C5B C6B 0.000 0.000 0 -HCB var_10 C4B C5B O5M H5M 90.021 20.000 1 -HCB CONST_7 C4B C5B C6B C7B 0.000 0.000 0 -HCB CONST_8 C5B C6B C7B C8B 0.000 0.000 0 -HCB CONST_9 C6B C7B C8B N1B 180.000 0.000 0 -HCB CONST_10 C7B C8B C9B N3B 180.000 0.000 0 -HCB var_11 O6R C1R C2R O7R 142.645 20.000 3 -HCB var_12 C1R C2R O7R H7R 65.306 20.000 1 -HCB var_13 O5 P O3 C2P 56.671 20.000 1 -HCB var_14 P O3 C2P C1P 126.990 20.000 1 -HCB var_15 O3 C2P C3P H3P1 60.010 20.000 3 -HCB var_16 O3 C2P C1P N59 -65.140 20.000 3 -HCB var_17 C2P C1P N59 C57 -174.951 20.000 3 -HCB CONST_11 C1P N59 C57 C56 180.000 0.000 0 -HCB var_18 N59 C57 C56 C55 -151.718 20.000 3 -HCB var_19 C57 C56 C55 C17 -174.969 20.000 3 -HCB var_20 C56 C55 C17 C16 67.164 20.000 1 -HCB var_21 C55 C17 C54 H541 63.723 20.000 1 -HCB var_22 C55 C17 C18 C19 -114.986 20.000 1 -HCB var_23 C17 C18 C60 C61 -66.602 20.000 3 -HCB var_24 C18 C60 C61 O63 -3.530 20.000 3 -HCB CONST_12 C60 C61 N62 H621 0.000 0.000 0 -HCB var_25 C17 C18 C19 N24 23.121 20.000 3 -HCB var_26 C18 C19 C1 C20 -46.511 20.000 1 -HCB var_27 C19 C1 C2 C3 179.969 20.000 1 -HCB var_28 C19 C1 C20 H201 -36.758 20.000 1 -HCB var_29 C18 C19 N24 CO 155.760 20.000 1 -HCB var_30 C19 N24 C16 C17 48.525 20.000 1 -HCB var_31 C19 N24 CO N21 -9.537 20.000 1 -HCB var_32 N24 CO N21 C4 -156.187 20.000 1 -HCB var_33 N24 CO N22 C9 -103.573 20.000 1 -HCB var_34 N24 CO N23 C14 3.575 20.000 1 -HCB var_35 C55 C17 C16 C15 -112.160 20.000 1 -HCB var_36 C17 C16 C15 C14 -165.619 20.000 1 -HCB var_37 C16 C15 C53 H531 94.960 20.000 1 -HCB var_38 C16 C15 C14 C13 172.395 20.000 1 -HCB var_39 C15 C14 N23 CO 9.517 20.000 1 -HCB var_40 C14 N23 C11 C12 -34.884 20.000 1 -HCB var_41 C15 C14 C13 C12 173.160 20.000 3 -HCB var_42 C14 C13 C48 C49 44.255 20.000 3 -HCB var_43 C13 C48 C49 C50 179.392 20.000 3 -HCB var_44 C48 C49 C50 O51 -5.050 20.000 3 -HCB CONST_13 C49 C50 N52 H521 0.000 0.000 0 -HCB var_45 C14 C13 C12 C11 -13.325 20.000 1 -HCB var_46 C13 C12 C46 H461 167.601 20.000 1 -HCB var_47 C13 C12 C47 H471 -53.613 20.000 1 -HCB var_48 C13 C12 C11 C10 -148.154 20.000 1 -HCB var_49 C12 C11 C10 C9 -170.509 20.000 1 -HCB var_50 C11 C10 C9 C8 -175.692 20.000 1 -HCB var_51 C10 C9 N22 CO -19.680 20.000 1 -HCB var_52 C9 N22 C6 C7 36.050 20.000 1 -HCB var_53 C10 C9 C8 C7 -154.454 20.000 3 -HCB var_54 C9 C8 C41 C42 -72.139 20.000 3 -HCB var_55 C8 C41 C42 C43 -179.979 20.000 3 -HCB var_56 C41 C42 C43 O44 -0.009 20.000 3 -HCB CONST_14 C42 C43 N45 H451 0.000 0.000 0 -HCB var_57 C9 C8 C7 C6 -3.214 20.000 1 -HCB var_58 C8 C7 C36 H361 174.463 20.000 1 -HCB var_59 C8 C7 C37 C38 56.462 20.000 1 -HCB var_60 C7 C37 C38 O39 4.078 20.000 3 -HCB CONST_15 C37 C38 N40 H401 0.000 0.000 0 -HCB var_61 C8 C7 C6 C5 156.810 20.000 1 -HCB var_62 C7 C6 C5 C4 173.600 20.000 1 -HCB var_63 C6 C5 C35 H351 67.325 20.000 1 -HCB var_64 C6 C5 C4 C3 -169.847 20.000 1 -HCB var_65 C5 C4 N21 CO 6.278 20.000 1 -HCB var_66 C4 N21 C1 C19 168.126 20.000 1 -HCB var_67 C5 C4 C3 C2 167.019 20.000 3 -HCB var_68 C4 C3 C30 C31 -78.633 20.000 3 -HCB var_69 C3 C30 C31 C32 -152.919 20.000 3 -HCB var_70 C30 C31 C32 O34 0.067 20.000 3 -HCB CONST_16 C31 C32 N33 H331 0.000 0.000 0 -HCB var_71 C4 C3 C2 C26 104.501 20.000 1 -HCB var_72 C3 C2 C25 H251 156.758 20.000 1 -HCB var_73 C3 C2 C26 C27 62.183 20.000 1 -HCB var_74 C2 C26 C27 N29 174.362 20.000 3 -HCB CONST_17 C26 C27 N29 H291 0.000 0.000 0 +HCB sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 +HCB sp2_sp3_20 C4 N21 C1 C20 120.000 20.0 6 +HCB sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 +HCB sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 +HCB sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 +HCB sp2_sp3_50 O34 C32 C31 C30 120.000 20.0 6 +HCB sp2_sp2_45 C31 C32 N33 H331 180.000 5.0 2 +HCB sp2_sp2_48 O34 C32 N33 H332 180.000 5.0 2 +HCB sp2_sp2_49 C3 C4 C5 C6 180.000 5.0 2 +HCB sp2_sp2_52 N21 C4 C5 C35 180.000 5.0 2 +HCB sp2_sp3_55 C4 C5 C35 H351 0.000 20.0 6 +HCB sp2_sp2_53 C35 C5 C6 C7 180.000 5.0 2 +HCB sp2_sp2_56 C4 C5 C6 N22 180.000 5.0 2 +HCB sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 +HCB sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 +HCB sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 +HCB sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 +HCB sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 +HCB sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 +HCB sp2_sp3_62 O39 C38 C37 C7 120.000 20.0 6 +HCB sp2_sp2_57 C37 C38 N40 H401 180.000 5.0 2 +HCB sp2_sp2_60 O39 C38 N40 H402 180.000 5.0 2 +HCB sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 +HCB sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 +HCB sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 +HCB sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 +HCB sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 +HCB sp2_sp3_68 O44 C43 C42 C41 120.000 20.0 6 +HCB sp2_sp2_61 C42 C43 N45 H451 180.000 5.0 2 +HCB sp2_sp2_64 O44 C43 N45 H452 180.000 5.0 2 +HCB sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 +HCB sp2_sp2_68 H10 C10 C9 N22 180.000 5.0 2 +HCB sp2_sp2_69 C9 C10 C11 C12 180.000 5.0 2 +HCB sp2_sp2_72 H10 C10 C11 N23 180.000 5.0 2 +HCB sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +HCB sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 +HCB sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 +HCB sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 +HCB sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 +HCB sp2_sp3_41 C16 N24 C19 C1 120.000 20.0 6 +HCB sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 +HCB sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +HCB sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 +HCB sp2_sp3_74 O51 C50 C49 C48 120.000 20.0 6 +HCB sp2_sp2_73 C49 C50 N52 H521 180.000 5.0 2 +HCB sp2_sp2_76 O51 C50 N52 H522 180.000 5.0 2 +HCB sp2_sp2_77 C13 C14 C15 C16 180.000 5.0 2 +HCB sp2_sp2_80 N23 C14 C15 C53 180.000 5.0 2 +HCB sp2_sp3_79 C14 C15 C53 H531 0.000 20.0 6 +HCB sp2_sp2_81 C53 C15 C16 C17 180.000 5.0 2 +HCB sp2_sp2_84 C14 C15 C16 N24 180.000 5.0 2 +HCB sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +HCB sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 +HCB sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 +HCB sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 +HCB sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 +HCB sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 +HCB sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 +HCB sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 +HCB sp2_sp3_86 O58 C57 C56 C55 120.000 20.0 6 +HCB sp2_sp2_85 C56 C57 N59 C1P 180.000 5.0 2 +HCB sp2_sp2_88 O58 C57 N59 H59 180.000 5.0 2 +HCB sp2_sp3_92 C57 N59 C1P C2P 120.000 20.0 6 +HCB sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 +HCB sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 +HCB sp2_sp3_98 O63 C61 C60 C18 120.000 20.0 6 +HCB sp2_sp2_89 C60 C61 N62 H621 180.000 5.0 2 +HCB sp2_sp2_92 O63 C61 N62 H622 180.000 5.0 2 +HCB sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 +HCB sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 +HCB sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 +HCB sp3_sp3_263 C2P O3 P O4 -60.000 10.0 3 +HCB sp3_sp3_266 C3R O2 P O3 -60.000 10.0 3 +HCB sp3_sp3_41 C25 C2 C3 C30 60.000 10.0 3 +HCB sp3_sp3_100 C26 C2 C25 H251 60.000 10.0 3 +HCB sp3_sp3_109 C25 C2 C26 C27 60.000 10.0 3 +HCB sp3_sp3_268 C2R C3R O2 P 180.000 10.0 3 +HCB sp3_sp3_50 O7R C2R C3R O2 60.000 10.0 3 +HCB sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 +HCB sp3_sp3_280 C3R C2R O7R H7R 180.000 10.0 3 +HCB sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 +HCB sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 +HCB sp2_sp3_103 C8B N1B C1R C2R 150.000 20.0 6 +HCB sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 +HCB sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 +HCB sp3_sp3_292 C4R C5R O8R H8R 180.000 10.0 3 +HCB const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 +HCB const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 +HCB const_93 N3B C2B N1B C8B 0.000 0.0 1 +HCB const_96 H2B C2B N1B C1R 0.000 0.0 1 +HCB const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 +HCB const_12 C7B C8B C9B C4B 0.000 0.0 1 +HCB const_97 C6B C7B C8B C9B 0.000 0.0 1 +HCB const_100 H7B C7B C8B N1B 0.000 0.0 1 +HCB const_15 N1B C2B N3B C9B 0.000 0.0 1 +HCB const_13 C8B C9B N3B C2B 0.000 0.0 1 +HCB const_17 C5B C4B C9B C8B 0.000 0.0 1 +HCB const_20 H4B C4B C9B N3B 0.000 0.0 1 +HCB const_21 C9B C4B C5B C6B 0.000 0.0 1 +HCB const_24 H4B C4B C5B O5M 0.000 0.0 1 +HCB sp2_sp2_101 C4B C5B O5M H5M 180.000 5.0 2 +HCB const_25 C4B C5B C6B C7B 0.000 0.0 1 +HCB const_28 O5M C5B C6B H6B 0.000 0.0 1 +HCB const_29 C5B C6B C7B C8B 0.000 0.0 1 +HCB const_32 H6B C6B C7B H7B 0.000 0.0 1 +HCB sp2_sp3_44 O28 C27 C26 C2 120.000 20.0 6 +HCB sp2_sp2_41 C26 C27 N29 H291 180.000 5.0 2 +HCB sp2_sp2_44 O28 C27 N29 H292 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1044,150 +1234,197 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HCB chir_01 N21 CO C1 C4 positiv -HCB chir_02 N22 CO C6 C9 negativ -HCB chir_03 N23 CO C11 C14 positiv -HCB chir_04 N24 CO C16 C19 negativ -HCB chir_05 C1 N21 C20 C2 positiv -HCB chir_06 C2 C1 C25 C26 negativ -HCB chir_07 C3 C2 C30 C4 positiv -HCB chir_08 C7 C6 C36 C37 negativ -HCB chir_09 C8 C7 C41 C9 positiv -HCB chir_10 C12 C11 C46 C47 negativ -HCB chir_11 C13 C12 C48 C14 positiv -HCB chir_12 C17 C16 C54 C55 positiv -HCB chir_13 C18 C17 C60 C19 negativ -HCB chir_14 C19 N24 C1 C18 negativ -HCB chir_15 C2P C1P C3P O3 negativ -HCB chir_16 C3R O2 C2R C4R negativ -HCB chir_17 C2R C3R O7R C1R negativ -HCB chir_18 C1R C2R O6R N1B positiv -HCB chir_19 C4R C3R O6R C5R positiv +HCB chir_1 C1 N21 C19 C2 negative +HCB chir_2 C2 C1 C3 C26 positive +HCB chir_3 C3 C4 C2 C30 positive +HCB chir_4 C7 C6 C8 C37 positive +HCB chir_5 C8 C9 C7 C41 positive +HCB chir_6 C13 C14 C12 C48 positive +HCB chir_7 C17 C16 C18 C55 negative +HCB chir_8 C18 C19 C17 C60 negative +HCB chir_9 C19 N24 C1 C18 negative +HCB chir_10 C2P O3 C1P C3P negative +HCB chir_11 P O2 O3 O4 both +HCB chir_12 C3R O2 C4R C2R positive +HCB chir_13 C2R O7R C1R C3R negative +HCB chir_14 C1R O6R N1B C2R positive +HCB chir_15 C4R O6R C3R C5R negative +HCB chir_16 C12 C11 C13 C46 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HCB plan-1 C27 0.020 -HCB plan-1 C26 0.020 -HCB plan-1 O28 0.020 -HCB plan-1 N29 0.020 -HCB plan-1 H292 0.020 -HCB plan-1 H291 0.020 -HCB plan-2 N29 0.020 -HCB plan-2 C27 0.020 -HCB plan-2 H291 0.020 -HCB plan-2 H292 0.020 -HCB plan-3 C32 0.020 -HCB plan-3 C31 0.020 -HCB plan-3 O34 0.020 -HCB plan-3 N33 0.020 -HCB plan-3 H332 0.020 -HCB plan-3 H331 0.020 -HCB plan-4 N33 0.020 -HCB plan-4 C32 0.020 -HCB plan-4 H331 0.020 -HCB plan-4 H332 0.020 -HCB plan-5 C4 0.020 -HCB plan-5 N21 0.020 -HCB plan-5 C3 0.020 -HCB plan-5 C5 0.020 -HCB plan-6 C5 0.020 -HCB plan-6 C4 0.020 -HCB plan-6 C35 0.020 -HCB plan-6 C6 0.020 -HCB plan-7 C6 0.020 -HCB plan-7 N22 0.020 -HCB plan-7 C5 0.020 -HCB plan-7 C7 0.020 -HCB plan-8 C38 0.020 -HCB plan-8 C37 0.020 -HCB plan-8 O39 0.020 -HCB plan-8 N40 0.020 -HCB plan-8 H402 0.020 -HCB plan-8 H401 0.020 -HCB plan-9 N40 0.020 -HCB plan-9 C38 0.020 -HCB plan-9 H401 0.020 -HCB plan-9 H402 0.020 -HCB plan-10 C43 0.020 -HCB plan-10 C42 0.020 -HCB plan-10 O44 0.020 -HCB plan-10 N45 0.020 -HCB plan-10 H452 0.020 -HCB plan-10 H451 0.020 -HCB plan-11 N45 0.020 -HCB plan-11 C43 0.020 -HCB plan-11 H451 0.020 -HCB plan-11 H452 0.020 -HCB plan-12 C9 0.020 -HCB plan-12 N22 0.020 -HCB plan-12 C8 0.020 -HCB plan-12 C10 0.020 -HCB plan-12 H10 0.020 -HCB plan-13 C10 0.020 -HCB plan-13 C9 0.020 -HCB plan-13 C11 0.020 -HCB plan-13 H10 0.020 -HCB plan-14 C11 0.020 -HCB plan-14 N23 0.020 -HCB plan-14 C10 0.020 -HCB plan-14 C12 0.020 -HCB plan-14 H10 0.020 -HCB plan-15 C50 0.020 -HCB plan-15 C49 0.020 -HCB plan-15 O51 0.020 -HCB plan-15 N52 0.020 -HCB plan-15 H522 0.020 -HCB plan-15 H521 0.020 -HCB plan-16 N52 0.020 -HCB plan-16 C50 0.020 -HCB plan-16 H521 0.020 -HCB plan-16 H522 0.020 -HCB plan-17 C14 0.020 -HCB plan-17 N23 0.020 -HCB plan-17 C13 0.020 -HCB plan-17 C15 0.020 -HCB plan-18 C15 0.020 -HCB plan-18 C14 0.020 -HCB plan-18 C53 0.020 -HCB plan-18 C16 0.020 -HCB plan-19 C16 0.020 -HCB plan-19 N24 0.020 -HCB plan-19 C15 0.020 -HCB plan-19 C17 0.020 -HCB plan-20 C57 0.020 -HCB plan-20 C56 0.020 -HCB plan-20 O58 0.020 -HCB plan-20 N59 0.020 -HCB plan-20 H59 0.020 -HCB plan-21 N59 0.020 -HCB plan-21 C57 0.020 -HCB plan-21 C1P 0.020 -HCB plan-21 H59 0.020 -HCB plan-22 C61 0.020 -HCB plan-22 C60 0.020 -HCB plan-22 O63 0.020 -HCB plan-22 N62 0.020 -HCB plan-22 H622 0.020 -HCB plan-22 H621 0.020 -HCB plan-23 N62 0.020 -HCB plan-23 C61 0.020 -HCB plan-23 H621 0.020 -HCB plan-23 H622 0.020 -HCB plan-24 N1B 0.020 -HCB plan-24 C1R 0.020 -HCB plan-24 C8B 0.020 -HCB plan-24 C2B 0.020 -HCB plan-24 N3B 0.020 -HCB plan-24 C9B 0.020 -HCB plan-24 C7B 0.020 -HCB plan-24 C4B 0.020 -HCB plan-24 C5B 0.020 -HCB plan-24 C6B 0.020 -HCB plan-24 H2B 0.020 -HCB plan-24 H4B 0.020 -HCB plan-24 O5M 0.020 -HCB plan-24 H6B 0.020 -HCB plan-24 H7B 0.020 +HCB plan-1 C1R 0.020 +HCB plan-1 C2B 0.020 +HCB plan-1 C4B 0.020 +HCB plan-1 C7B 0.020 +HCB plan-1 C8B 0.020 +HCB plan-1 C9B 0.020 +HCB plan-1 H2B 0.020 +HCB plan-1 N1B 0.020 +HCB plan-1 N3B 0.020 +HCB plan-2 C4B 0.020 +HCB plan-2 C5B 0.020 +HCB plan-2 C6B 0.020 +HCB plan-2 C7B 0.020 +HCB plan-2 C8B 0.020 +HCB plan-2 C9B 0.020 +HCB plan-2 H4B 0.020 +HCB plan-2 H6B 0.020 +HCB plan-2 H7B 0.020 +HCB plan-2 N1B 0.020 +HCB plan-2 N3B 0.020 +HCB plan-2 O5M 0.020 +HCB plan-3 C26 0.020 +HCB plan-3 C27 0.020 +HCB plan-3 N29 0.020 +HCB plan-3 O28 0.020 +HCB plan-4 C27 0.020 +HCB plan-4 H291 0.020 +HCB plan-4 H292 0.020 +HCB plan-4 N29 0.020 +HCB plan-5 C31 0.020 +HCB plan-5 C32 0.020 +HCB plan-5 N33 0.020 +HCB plan-5 O34 0.020 +HCB plan-6 C32 0.020 +HCB plan-6 H331 0.020 +HCB plan-6 H332 0.020 +HCB plan-6 N33 0.020 +HCB plan-7 C3 0.020 +HCB plan-7 C4 0.020 +HCB plan-7 C5 0.020 +HCB plan-7 N21 0.020 +HCB plan-8 C35 0.020 +HCB plan-8 C4 0.020 +HCB plan-8 C5 0.020 +HCB plan-8 C6 0.020 +HCB plan-9 C5 0.020 +HCB plan-9 C6 0.020 +HCB plan-9 C7 0.020 +HCB plan-9 N22 0.020 +HCB plan-10 C37 0.020 +HCB plan-10 C38 0.020 +HCB plan-10 N40 0.020 +HCB plan-10 O39 0.020 +HCB plan-11 C38 0.020 +HCB plan-11 H401 0.020 +HCB plan-11 H402 0.020 +HCB plan-11 N40 0.020 +HCB plan-12 C42 0.020 +HCB plan-12 C43 0.020 +HCB plan-12 N45 0.020 +HCB plan-12 O44 0.020 +HCB plan-13 C43 0.020 +HCB plan-13 H451 0.020 +HCB plan-13 H452 0.020 +HCB plan-13 N45 0.020 +HCB plan-14 C10 0.020 +HCB plan-14 C8 0.020 +HCB plan-14 C9 0.020 +HCB plan-14 N22 0.020 +HCB plan-15 C10 0.020 +HCB plan-15 C11 0.020 +HCB plan-15 C9 0.020 +HCB plan-15 H10 0.020 +HCB plan-16 C10 0.020 +HCB plan-16 C11 0.020 +HCB plan-16 C12 0.020 +HCB plan-16 N23 0.020 +HCB plan-17 C49 0.020 +HCB plan-17 C50 0.020 +HCB plan-17 N52 0.020 +HCB plan-17 O51 0.020 +HCB plan-18 C50 0.020 +HCB plan-18 H521 0.020 +HCB plan-18 H522 0.020 +HCB plan-18 N52 0.020 +HCB plan-19 C13 0.020 +HCB plan-19 C14 0.020 +HCB plan-19 C15 0.020 +HCB plan-19 N23 0.020 +HCB plan-20 C14 0.020 +HCB plan-20 C15 0.020 +HCB plan-20 C16 0.020 +HCB plan-20 C53 0.020 +HCB plan-21 C15 0.020 +HCB plan-21 C16 0.020 +HCB plan-21 C17 0.020 +HCB plan-21 N24 0.020 +HCB plan-22 C56 0.020 +HCB plan-22 C57 0.020 +HCB plan-22 N59 0.020 +HCB plan-22 O58 0.020 +HCB plan-23 C1P 0.020 +HCB plan-23 C57 0.020 +HCB plan-23 H59 0.020 +HCB plan-23 N59 0.020 +HCB plan-24 C60 0.020 +HCB plan-24 C61 0.020 +HCB plan-24 N62 0.020 +HCB plan-24 O63 0.020 +HCB plan-25 C61 0.020 +HCB plan-25 H621 0.020 +HCB plan-25 H622 0.020 +HCB plan-25 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HCB ring-1 N21 NO +HCB ring-1 C1 NO +HCB ring-1 C2 NO +HCB ring-1 C3 NO +HCB ring-1 C4 NO +HCB ring-2 N22 NO +HCB ring-2 C6 NO +HCB ring-2 C7 NO +HCB ring-2 C8 NO +HCB ring-2 C9 NO +HCB ring-3 N23 NO +HCB ring-3 C11 NO +HCB ring-3 C12 NO +HCB ring-3 C13 NO +HCB ring-3 C14 NO +HCB ring-4 N24 NO +HCB ring-4 C16 NO +HCB ring-4 C17 NO +HCB ring-4 C18 NO +HCB ring-4 C19 NO +HCB ring-5 C3R NO +HCB ring-5 C2R NO +HCB ring-5 C1R NO +HCB ring-5 O6R NO +HCB ring-5 C4R NO +HCB ring-6 N1B YES +HCB ring-6 C8B YES +HCB ring-6 C2B YES +HCB ring-6 N3B YES +HCB ring-6 C9B YES +HCB ring-7 C8B YES +HCB ring-7 C9B YES +HCB ring-7 C4B YES +HCB ring-7 C5B YES +HCB ring-7 C6B YES +HCB ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HCB acedrg 289 "dictionary generator" +HCB acedrg_database 12 "data source" +HCB rdkit 2019.09.1 "Chemoinformatics tool" +HCB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HCB servalcat 0.4.62 'optimization tool' diff --git a/h/HCN.cif b/h/HCN.cif index 966417f9f0..73da59f3cd 100644 --- a/h/HCN.cif +++ b/h/HCN.cif @@ -7,46 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HCN HCN '2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE' NON-POLYMER 28 18 . +HCN HCN "2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER" NON-POLYMER 22 16 . data_comp_HCN + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCN O7 O O 0.000 0.000 0.000 0.000 -HCN C7 C C1 0.000 -1.126 0.364 -0.043 -HCN H7 H H 0.000 -1.490 -0.548 0.399 -HCN FE2 FE FE 0.000 -2.751 1.044 -0.174 -HCN C6 C CSP 0.000 -3.230 0.557 1.631 -HCN N6 N NS 0.000 -3.633 0.204 2.636 -HCN O2 O O 0.000 -3.523 -0.954 -1.210 -HCN H12 H H 0.000 -2.781 -1.443 -1.548 -HCN HO2 H H 0.000 -4.109 -0.735 -1.925 -HCN S1 S ST 0.000 -2.298 1.830 -2.309 -HCN HS1 H H 0.000 -1.125 1.888 -2.685 -HCN C9 C CH2 0.000 -3.584 1.219 -3.490 -HCN H9A H H 0.000 -3.064 0.537 -4.166 -HCN H9 H H 0.000 -3.916 2.098 -4.046 -HCN O1 O O2 0.000 -4.759 0.531 -2.898 -HCN S2 S ST 0.000 -4.814 2.018 -0.431 -HCN HS2 H H 0.000 -5.446 2.245 0.604 -HCN C10 C CH2 0.000 -5.754 1.139 -1.814 -HCN H10A H H 0.000 -6.419 1.861 -2.293 -HCN H10 H H 0.000 -6.348 0.336 -1.373 -HCN C5 C C 0.000 -2.038 2.770 0.519 -HCN O5 O O 0.000 -1.426 3.041 1.507 -HCN FE1 FE FE 0.000 -3.089 3.461 -0.911 -HCN C3 C C1 0.000 -3.633 4.593 0.293 -HCN H3 H H 0.000 -2.777 4.466 0.935 -HCN O3 O O 0.000 -4.187 5.417 1.016 -HCN C4 C CSP 0.000 -1.553 4.377 -1.279 -HCN N4 N NS 0.000 -0.524 4.979 -1.516 +HCN FE1 FE1 FE FE 7.00 22.707 16.667 24.318 +HCN FE2 FE2 FE FE 7.00 22.703 14.792 25.356 +HCN S1 S1 S S1 -1 24.727 15.536 24.541 +HCN S2 S2 S S1 -1 21.580 14.879 23.346 +HCN O1 O1 O O2 0 23.951 14.382 22.298 +HCN C10 C10 C CH2 0 22.572 14.202 22.000 +HCN C9 C9 C CH2 0 25.148 14.750 22.973 +HCN O3 O3 O O 0 20.112 18.424 23.561 +HCN N4 N4 N NSP 0 24.257 19.179 25.123 +HCN O5 O5 O O 0 21.561 17.027 27.145 +HCN N6 N6 N NSP 0 20.146 13.640 26.558 +HCN O7 O7 O O 0 24.182 14.418 28.185 +HCN C3 C3 C C -2 21.251 17.655 23.893 +HCN C4 C4 C C -1 23.625 18.152 24.794 +HCN C5 C5 C C -2 22.121 16.392 26.012 +HCN C6 C6 C C -1 21.191 14.114 26.062 +HCN C7 C7 C C -2 23.531 14.581 26.940 +HCN O2 O2 O OH2 0 23.325 12.899 24.793 +HCN H10 H10 H H 0 22.353 14.666 21.176 +HCN H10A H10A H H 0 22.379 13.255 21.905 +HCN H9 H9 H H 0 25.651 15.376 22.427 +HCN H9A H9A H H 0 25.683 13.959 23.145 +HCN HO2 HO2 H H 0 22.784 12.294 25.088 +HCN H12 H12 H H 0 24.102 12.736 25.132 loop_ _chem_comp_tree.comp_id @@ -54,77 +52,101 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HCN O7 n/a C7 START -HCN C7 O7 FE2 . -HCN H7 C7 . . -HCN FE2 C7 C5 . -HCN C6 FE2 N6 . -HCN N6 C6 . . -HCN O2 FE2 HO2 . -HCN H12 O2 . . -HCN HO2 O2 . . -HCN S1 FE2 C9 . -HCN HS1 S1 . . -HCN C9 S1 O1 . -HCN H9A C9 . . -HCN H9 C9 . . -HCN O1 C9 . . -HCN S2 FE2 C10 . -HCN HS2 S2 . . -HCN C10 S2 H10 . -HCN H10A C10 . . -HCN H10 C10 . . -HCN C5 FE2 FE1 . -HCN O5 C5 . . -HCN FE1 C5 C4 . -HCN C3 FE1 O3 . -HCN H3 C3 . . -HCN O3 C3 . . -HCN C4 FE1 N4 . -HCN N4 C4 . END -HCN FE1 S1 . ADD -HCN FE1 S2 . ADD -HCN O1 C10 . ADD +HCN O7 n/a C7 START +HCN C7 O7 FE2 . +HCN H7 C7 . . +HCN FE2 C7 C5 . +HCN C6 FE2 N6 . +HCN N6 C6 . . +HCN O2 FE2 HO2 . +HCN H12 O2 . . +HCN HO2 O2 . . +HCN S1 FE2 C9 . +HCN HS1 S1 . . +HCN C9 S1 O1 . +HCN H9A C9 . . +HCN H9 C9 . . +HCN O1 C9 . . +HCN S2 FE2 C10 . +HCN HS2 S2 . . +HCN C10 S2 H10 . +HCN H10A C10 . . +HCN H10 C10 . . +HCN C5 FE2 FE1 . +HCN O5 C5 . . +HCN FE1 C5 C4 . +HCN C3 FE1 O3 . +HCN H3 C3 . . +HCN O3 C3 . . +HCN C4 FE1 N4 . +HCN N4 C4 . END +HCN FE1 S1 . ADD +HCN FE1 S2 . ADD +HCN O1 C10 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HCN S1 S(CHHO) +HCN S2 S(CHHO) +HCN O1 O(CHHS)2 +HCN C10 C(OC)(H)2(S) +HCN C9 C(OC)(H)2(S) +HCN O3 O(C) +HCN N4 N(C) +HCN O5 O(C) +HCN N6 N(C) +HCN O7 O(C) +HCN C3 C(O) +HCN C4 C(N) +HCN C5 C(O) +HCN C6 C(N) +HCN C7 C(O) +HCN O2 O(H)2 +HCN H10 H(CHOS) +HCN H10A H(CHOS) +HCN H9 H(CHOS) +HCN H9A H(CHOS) +HCN HO2 H(OH) +HCN H12 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCN FE1 S1 single 2.135 0.020 2.135 0.020 -HCN C3 FE1 single 1.900 0.020 1.900 0.020 -HCN C4 FE1 single 1.825 0.020 1.825 0.020 -HCN FE1 C5 single 1.900 0.020 1.900 0.020 -HCN C5 FE2 single 1.900 0.020 1.900 0.020 -HCN C6 FE2 single 1.825 0.020 1.825 0.020 -HCN FE2 C7 single 1.900 0.020 1.900 0.020 -HCN S1 FE2 single 2.135 0.020 2.135 0.020 -HCN HS1 S1 single 1.338 0.010 1.171 0.208 -HCN FE1 S2 single 2.135 0.020 2.135 0.020 -HCN S2 FE2 single 2.135 0.020 2.135 0.020 -HCN HS2 S2 single 1.338 0.010 1.171 0.208 -HCN O1 C9 single 1.426 0.020 1.426 0.020 -HCN C10 S2 single 1.662 0.020 1.662 0.020 -HCN O1 C10 single 1.426 0.020 1.426 0.020 -HCN H10 C10 single 1.089 0.010 0.989 0.005 -HCN H10A C10 single 1.089 0.010 0.989 0.005 -HCN C9 S1 single 1.662 0.020 1.662 0.020 -HCN H9 C9 single 1.089 0.010 0.989 0.005 -HCN H9A C9 single 1.089 0.010 0.989 0.005 -HCN O3 C3 double 1.220 0.020 1.220 0.020 -HCN H3 C3 single 1.082 0.013 0.975 0.010 -HCN N4 C4 triple 1.158 0.020 1.158 0.020 -HCN O5 C5 double 1.220 0.020 1.220 0.020 -HCN N6 C6 triple 1.158 0.020 1.158 0.020 -HCN C7 O7 double 1.220 0.020 1.220 0.020 -HCN H7 C7 single 1.082 0.013 0.975 0.010 -HCN O2 FE2 single 2.040 0.020 2.040 0.020 -HCN HO2 O2 single 0.970 0.012 0.839 0.014 -HCN H12 O2 single 0.970 0.012 0.839 0.014 +HCN FE1 S1 SING n 2.33 0.02 2.33 0.02 +HCN FE1 C3 SING n 1.81 0.02 1.81 0.02 +HCN FE1 C4 SING n 1.81 0.02 1.81 0.02 +HCN FE1 C5 SING n 1.81 0.02 1.81 0.02 +HCN FE2 C5 SING n 1.8 0.03 1.8 0.03 +HCN FE2 C6 SING n 1.8 0.03 1.8 0.03 +HCN FE2 C7 SING n 1.8 0.03 1.8 0.03 +HCN S1 FE2 SING n 2.3 0.05 2.3 0.05 +HCN S2 FE1 SING n 2.33 0.02 2.33 0.02 +HCN S2 FE2 SING n 2.3 0.05 2.3 0.05 +HCN O2 FE2 SING n 2.03 0.09 2.03 0.09 +HCN O1 C9 SINGLE n 1.425 0.0200 1.425 0.0200 +HCN S2 C10 SINGLE n 1.804 0.0166 1.804 0.0166 +HCN O1 C10 SINGLE n 1.425 0.0200 1.425 0.0200 +HCN S1 C9 SINGLE n 1.804 0.0166 1.804 0.0166 +HCN O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +HCN N4 C4 TRIPLE n 1.250 0.0200 1.250 0.0200 +HCN O5 C5 DOUBLE n 1.414 0.0200 1.414 0.0200 +HCN N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 +HCN O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +HCN C10 H10 SINGLE n 1.092 0.0100 0.971 0.0165 +HCN C10 H10A SINGLE n 1.092 0.0100 0.971 0.0165 +HCN C9 H9 SINGLE n 1.092 0.0100 0.971 0.0165 +HCN C9 H9A SINGLE n 1.092 0.0100 0.971 0.0165 +HCN O2 HO2 SINGLE n 0.972 0.0180 0.863 0.0200 +HCN O2 H12 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -133,70 +155,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HCN O7 C7 H7 123.000 3.000 -HCN O7 C7 FE2 120.000 3.000 -HCN H7 C7 FE2 120.000 3.000 -HCN C7 FE2 C6 90.000 3.000 -HCN C7 FE2 O2 90.000 3.000 -HCN C7 FE2 S1 90.000 3.000 -HCN C7 FE2 S2 180.000 3.000 -HCN C7 FE2 C5 90.000 3.000 -HCN C6 FE2 O2 90.000 3.000 -HCN C6 FE2 S1 180.000 3.000 -HCN O2 FE2 S1 90.000 3.000 -HCN C6 FE2 S2 90.000 3.000 -HCN O2 FE2 S2 90.000 3.000 -HCN S1 FE2 S2 90.000 3.000 -HCN C6 FE2 C5 90.000 3.000 -HCN O2 FE2 C5 180.000 3.000 -HCN S1 FE2 C5 90.000 3.000 -HCN S2 FE2 C5 90.000 3.000 -HCN FE2 C6 N6 180.000 3.000 -HCN FE2 O2 H12 120.000 3.000 -HCN FE2 O2 HO2 120.000 3.000 -HCN H12 O2 HO2 120.000 3.000 -HCN FE2 S1 HS1 109.500 3.000 -HCN FE2 S1 C9 109.500 3.000 -HCN FE2 S1 FE1 109.500 3.000 -HCN HS1 S1 C9 109.500 3.000 -HCN HS1 S1 FE1 109.500 3.000 -HCN C9 S1 FE1 109.500 3.000 -HCN S1 C9 H9A 109.500 3.000 -HCN S1 C9 H9 109.500 3.000 -HCN S1 C9 O1 109.500 3.000 -HCN H9A C9 H9 107.900 3.000 -HCN H9A C9 O1 109.470 3.000 -HCN H9 C9 O1 109.470 3.000 -HCN C9 O1 C10 111.800 3.000 -HCN FE2 S2 HS2 109.500 3.000 -HCN FE2 S2 C10 109.500 3.000 -HCN FE2 S2 FE1 109.500 3.000 -HCN HS2 S2 C10 109.500 3.000 -HCN HS2 S2 FE1 109.500 3.000 -HCN C10 S2 FE1 109.500 3.000 -HCN S2 C10 H10A 109.500 3.000 -HCN S2 C10 H10 109.500 3.000 -HCN S2 C10 O1 109.500 3.000 -HCN H10A C10 H10 107.900 3.000 -HCN H10A C10 O1 109.470 3.000 -HCN H10 C10 O1 109.470 3.000 -HCN FE2 C5 O5 120.000 3.000 -HCN FE2 C5 FE1 120.000 3.000 -HCN O5 C5 FE1 120.000 3.000 -HCN C5 FE1 C3 90.000 3.000 -HCN C5 FE1 C4 90.000 3.000 -HCN C5 FE1 S1 90.000 3.000 -HCN C5 FE1 S2 90.000 3.000 -HCN C3 FE1 C4 90.000 3.000 -HCN S1 FE1 S2 90.000 3.000 -HCN C3 FE1 S1 180.000 3.000 -HCN C4 FE1 S1 90.000 3.000 -HCN C3 FE1 S2 90.000 3.000 -HCN C4 FE1 S2 180.000 3.000 -HCN FE1 C3 H3 120.000 3.000 -HCN FE1 C3 O3 120.000 3.000 -HCN H3 C3 O3 123.000 3.000 -HCN FE1 C4 N4 180.000 3.000 +HCN FE1 S1 C9 109.47 5.0 +HCN FE1 C3 O3 180.00 5.0 +HCN FE1 C4 N4 180.00 5.0 +HCN FE1 C5 O5 180.00 5.0 +HCN FE1 S2 C10 109.47 5.0 +HCN FE2 C5 O5 180.00 5.0 +HCN FE2 C6 N6 180.00 5.0 +HCN FE2 C7 O7 180.00 5.0 +HCN FE2 S1 C9 109.47 5.0 +HCN FE2 S2 C10 109.47 5.0 +HCN FE2 O2 HO2 109.47 5.0 +HCN FE2 O2 H12 109.47 5.0 +HCN C9 O1 C10 163.156 3.00 +HCN S2 C10 O1 109.521 1.65 +HCN S2 C10 H10 109.084 1.50 +HCN S2 C10 H10A 109.084 1.50 +HCN O1 C10 H10 109.489 1.50 +HCN O1 C10 H10A 109.489 1.50 +HCN H10 C10 H10A 109.481 2.11 +HCN O1 C9 S1 109.521 1.65 +HCN O1 C9 H9 109.489 1.50 +HCN O1 C9 H9A 109.489 1.50 +HCN S1 C9 H9 109.084 1.50 +HCN S1 C9 H9A 109.084 1.50 +HCN H9 C9 H9A 109.481 2.11 +HCN HO2 O2 H12 107.391 3.00 +HCN S2 FE1 S1 83.095 7.866 +HCN S2 FE1 C3 91.957 4.378 +HCN S2 FE1 C4 170.939 5.127 +HCN S2 FE1 C5 91.957 4.378 +HCN S1 FE1 C3 170.939 5.127 +HCN S1 FE1 C4 91.957 4.378 +HCN S1 FE1 C5 91.957 4.378 +HCN C3 FE1 C4 92.711 2.214 +HCN C3 FE1 C5 92.711 2.214 +HCN C4 FE1 C5 92.711 2.214 +HCN S2 FE2 O2 90.0 5.0 +HCN S2 FE2 S1 90.0 5.0 +HCN S2 FE2 C6 90.0 5.0 +HCN S2 FE2 C7 180.0 5.0 +HCN S2 FE2 C5 90.0 5.0 +HCN O2 FE2 S1 90.0 5.0 +HCN O2 FE2 C6 90.0 5.0 +HCN O2 FE2 C7 90.0 5.0 +HCN O2 FE2 C5 180.0 5.0 +HCN S1 FE2 C6 180.0 5.0 +HCN S1 FE2 C7 90.0 5.0 +HCN S1 FE2 C5 90.0 5.0 +HCN C6 FE2 C7 90.0 5.0 +HCN C6 FE2 C5 90.0 5.0 +HCN C7 FE2 C5 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -208,54 +217,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCN var_1 O7 C7 FE2 O2 0.000 20.000 1 -HCN var_2 N6 C6 FE2 C7 180.000 20.000 1 -HCN var_3 H12 O2 FE2 C7 0.000 20.000 1 -HCN var_4 C9 S1 FE2 S2 0.000 20.000 1 -HCN var_5 FE2 S1 C9 O1 8.662 20.000 1 -HCN var_6 S1 C9 O1 C10 64.132 20.000 1 -HCN var_7 C9 O1 C10 S2 -65.421 20.000 1 -HCN var_8 C10 S2 FE2 S1 0.000 20.000 1 -HCN var_9 FE2 S2 C10 O1 -6.665 20.000 1 -HCN var_10 FE1 C5 FE2 S1 0.000 20.000 1 -HCN var_11 FE2 C5 FE1 S1 0.000 20.000 1 -HCN var_12 FE2 S1 FE1 C5 0.000 20.000 1 -HCN var_13 FE2 S2 FE1 C5 0.000 20.000 1 -HCN var_14 H3 C3 FE1 C5 0.000 20.000 1 -HCN var_15 N4 C4 FE1 C5 180.000 20.000 1 +HCN sp3_sp3_4 S2 C10 O1 C9 180.000 10.0 3 +HCN sp3_sp3_1 S1 C9 O1 C10 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HCN chir_01 S1 FE1 FE2 C9 negativ . . . . . -HCN chir_02 S2 FE1 FE2 C10 positiv . . . . . -HCN chir_03 FE1 C5 . S1 cross4 C4 C3 S2 . . -HCN chir_04 FE2 C7 S2 O2 cross4 S1 C5 C6 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HCN acedrg 290 "dictionary generator" +HCN acedrg_database 12 "data source" +HCN rdkit 2019.09.1 "Chemoinformatics tool" +HCN servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -HCN plan-1 C3 0.020 -HCN plan-1 FE1 0.020 -HCN plan-1 O3 0.020 -HCN plan-1 H3 0.020 -HCN plan-2 C5 0.020 -HCN plan-2 FE1 0.020 -HCN plan-2 FE2 0.020 -HCN plan-2 O5 0.020 -HCN plan-3 C7 0.020 -HCN plan-3 FE2 0.020 -HCN plan-3 O7 0.020 -HCN plan-3 H7 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HCN servalcat 0.4.62 'optimization tool' diff --git a/h/HCO.cif b/h/HCO.cif index 694e293889..0b02da3635 100644 --- a/h/HCO.cif +++ b/h/HCO.cif @@ -7,94 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HCO HCO '2-ACETYL-PROTOPORPHYRIN IX ' NON-POLYMER 76 44 . +HCO HCO "2-ACETYL-PROTOPORPHYRIN IX" NON-POLYMER 72 43 . data_comp_HCO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCO O2D O OC -0.500 -5.528 -2.971 3.906 -HCO CGD C C 0.000 -5.303 -2.860 2.680 -HCO O1D O OC -0.500 -6.247 -2.934 1.862 -HCO CBD C CH2 0.000 -3.896 -2.635 2.188 -HCO HBD1 H H 0.000 -3.265 -3.470 2.498 -HCO HBD2 H H 0.000 -3.506 -1.708 2.614 -HCO CAD C CH2 0.000 -3.899 -2.535 0.661 -HCO HAD1 H H 0.000 -4.531 -1.700 0.353 -HCO HAD2 H H 0.000 -4.291 -3.462 0.237 -HCO C3D C CR5 0.000 -2.494 -2.311 0.170 -HCO C2D C CR5 0.000 -1.571 -3.281 -0.172 -HCO CMD C CH3 0.000 -1.794 -4.769 -0.195 -HCO HMD3 H H 0.000 -2.821 -4.969 -0.356 -HCO HMD2 H H 0.000 -1.224 -5.199 -0.977 -HCO HMD1 H H 0.000 -1.494 -5.185 0.731 -HCO C1D C CR5 0.000 -0.423 -2.613 -0.559 -HCO CHD C C1 0.000 0.718 -3.255 -1.208 -HCO HHD H H 0.000 0.633 -4.216 -1.687 -HCO C4D C CR5 0.000 -1.874 -1.082 -0.022 -HCO CHA C C1 0.000 -2.539 0.147 0.058 -HCO HHA H H 0.000 -3.607 0.199 0.185 -HCO ND N NR5 0.000 -0.531 -1.279 -0.259 -HCO FE FE FE 0.000 0.873 -0.014 -0.164 -HCO NB N NR5 0.000 2.228 1.116 0.523 -HCO C4B C CR5 0.000 3.535 0.762 0.797 -HCO C3B C CH1 0.000 4.142 1.849 1.662 -HCO H3B3 H H 0.000 4.151 1.554 2.721 -HCO CAB C C 0.000 5.526 2.185 1.182 -HCO OAB O OH1 0.000 5.714 2.645 -0.081 -HCO HOAB H H 0.000 6.656 2.813 -0.233 -HCO CBB C C2 0.000 6.557 2.034 1.987 -HCO HBB2 H H 0.000 7.548 2.276 1.642 -HCO HBB1 H H 0.000 6.408 1.669 2.989 -HCO C2B C CR5 0.000 3.205 2.998 1.428 -HCO CMB C CH3 0.000 3.424 4.440 1.798 -HCO HMB3 H H 0.000 2.491 4.898 1.999 -HCO HMB2 H H 0.000 4.037 4.494 2.660 -HCO HMB1 H H 0.000 3.898 4.942 0.995 -HCO C1B C CR5 0.000 2.118 2.480 0.814 -HCO CHB C C1 0.000 1.025 3.323 0.485 -HCO HHB H H 0.000 1.117 4.395 0.536 -HCO NC N NR5 0.000 2.134 -1.355 -0.602 -HCO C4C C CR5 0.000 1.868 -2.585 -1.174 -HCO C3C C CH1 0.000 3.157 -3.083 -1.791 -HCO H3C3 H H 0.000 3.194 -2.862 -2.867 -HCO CAC C C1 0.000 3.328 -4.553 -1.532 -HCO HAC H H 0.000 3.379 -4.919 -0.520 -HCO CBC C C2 0.000 3.415 -5.390 -2.536 -HCO HBC2 H H 0.000 3.536 -6.441 -2.346 -HCO HBC1 H H 0.000 3.365 -5.022 -3.545 -HCO C2C C CR5 0.000 4.186 -2.287 -1.036 -HCO CMC C CH3 0.000 5.668 -2.536 -0.986 -HCO HMC3 H H 0.000 5.850 -3.498 -0.583 -HCO HMC2 H H 0.000 6.068 -2.481 -1.965 -HCO HMC1 H H 0.000 6.128 -1.804 -0.375 -HCO C1C C CR5 0.000 3.516 -1.301 -0.418 -HCO CHC C C1 0.000 4.214 -0.307 0.412 -HCO HHC H H 0.000 5.243 -0.445 0.697 -HCO NA N NR5 0.000 -0.393 1.379 -0.030 -HCO C4A C CR5 0.000 -0.147 2.735 0.102 -HCO C3A C CR5 0.000 -1.328 3.460 -0.178 -HCO CMA C CH3 0.000 -1.431 4.948 -0.388 -HCO HMA3 H H 0.000 -1.098 5.451 0.482 -HCO HMA2 H H 0.000 -0.828 5.231 -1.212 -HCO HMA1 H H 0.000 -2.439 5.208 -0.583 -HCO C2A C CR5 0.000 -2.337 2.567 -0.222 -HCO C1A C CR5 0.000 -1.774 1.284 -0.032 -HCO CAA C CH2 0.000 -3.797 2.873 -0.433 -HCO HAA1 H H 0.000 -4.004 3.896 -0.113 -HCO HAA2 H H 0.000 -4.402 2.179 0.154 -HCO CBA C CH2 0.000 -4.140 2.722 -1.917 -HCO HBA1 H H 0.000 -3.931 1.699 -2.236 -HCO HBA2 H H 0.000 -3.533 3.415 -2.503 -HCO CGA C C 0.000 -5.600 3.028 -2.128 -HCO O1A O OC -0.500 -6.320 3.346 -1.156 -HCO O2A O OC -0.500 -6.093 2.964 -3.276 +HCO FE FE FE FE 2.00 24.918 24.622 27.919 +HCO CHA CHA C C1 0 21.516 24.758 27.626 +HCO CHB CHB C C1 0 25.102 23.007 24.925 +HCO CHC CHC C C1 0 28.301 24.487 28.219 +HCO CHD CHD C C1 0 24.694 26.240 30.930 +HCO NA NA N NRD5 -1 23.526 23.981 26.492 +HCO NB NB N NRD5 0 26.481 23.851 26.728 +HCO NC NC N NRD5 0 26.301 25.265 29.354 +HCO ND ND N NRD5 -1 23.350 25.382 29.097 +HCO C1A C1A C CR5 0 22.176 24.134 26.558 +HCO C2A C2A C CR5 0 21.600 23.587 25.427 +HCO C3A C3A C CR5 0 22.615 23.087 24.666 +HCO C4A C4A C CR5 0 23.797 23.335 25.326 +HCO CMA CMA C CH3 0 22.420 22.397 23.340 +HCO CAA CAA C CH2 0 20.129 23.534 25.099 +HCO CBA CBA C CH2 0 19.403 22.322 25.675 +HCO CGA CGA C C 0 17.881 22.390 25.581 +HCO O1A O1A O O 0 17.250 22.788 26.582 +HCO O2A O2A O OC -1 17.345 22.045 24.507 +HCO C1B C1B C CR5 0 26.352 23.229 25.534 +HCO C2B C2B C CR5 0 27.614 22.871 25.050 +HCO C3B C3B C CR5 0 28.593 23.290 25.990 +HCO C4B C4B C CR5 0 27.841 23.896 27.016 +HCO CMB CMB C CH3 0 27.881 22.168 23.746 +HCO CAB CAB C C 0 30.100 23.128 25.919 +HCO CBB CBB C C2 0 31.029 22.410 24.960 +HCO OAB OAB O OC -1 30.797 23.652 26.785 +HCO C1C C1C C CR5 0 27.645 25.116 29.292 +HCO C2C C2C C CR5 0 28.236 25.671 30.431 +HCO C3C C3C C CR5 0 27.199 26.195 31.248 +HCO C4C C4C C CR5 0 26.023 25.925 30.547 +HCO CMC CMC C CH3 0 29.707 25.716 30.748 +HCO CAC CAC C C1 0 27.258 26.892 32.575 +HCO CBC CBC C C2 0 28.204 27.204 33.437 +HCO C1D C1D C CR5 0 23.463 26.011 30.298 +HCO C2D C2D C CR5 0 22.210 26.361 30.747 +HCO C3D C3D C CR5 0 21.307 25.934 29.815 +HCO C4D C4D C CR5 0 22.025 25.335 28.797 +HCO CMD CMD C CH3 0 21.868 27.071 32.033 +HCO CAD CAD C CH2 0 19.809 26.098 29.878 +HCO CBD CBD C CH2 0 19.292 27.364 29.200 +HCO CGD CGD C C 0 17.775 27.427 29.047 +HCO O1D O1D O O 0 17.276 27.007 27.982 +HCO O2D O2D O OC -1 17.110 27.895 29.994 +HCO HHA HHA H H 0 20.575 24.795 27.541 +HCO HHB HHB H H 0 25.144 22.554 24.098 +HCO HHC HHC H H 0 29.239 24.444 28.313 +HCO HHD HHD H H 0 24.626 26.682 31.762 +HCO HMA1 HMA1 H H 0 23.275 22.190 22.934 +HCO HMA2 HMA2 H H 0 21.923 22.977 22.741 +HCO HMA3 HMA3 H H 0 21.922 21.574 23.473 +HCO HAA1 HAA1 H H 0 20.003 23.543 24.125 +HCO HAA2 HAA2 H H 0 19.693 24.347 25.435 +HCO HBA1 HBA1 H H 0 19.654 22.223 26.623 +HCO HBA2 HBA2 H H 0 19.710 21.514 25.202 +HCO HMB1 HMB1 H H 0 28.664 22.554 23.324 +HCO HMB2 HMB2 H H 0 27.129 22.268 23.145 +HCO HMB3 HMB3 H H 0 28.038 21.224 23.911 +HCO HBB1 HBB1 H H 0 31.967 22.447 25.103 +HCO HBB2 HBB2 H H 0 30.713 21.917 24.222 +HCO HMC1 HMC1 H H 0 29.922 26.560 31.172 +HCO HMC2 HMC2 H H 0 30.231 25.638 29.936 +HCO HMC3 HMC3 H H 0 29.933 24.987 31.347 +HCO HAC HAC H H 0 26.425 27.187 32.904 +HCO HBC1 HBC1 H H 0 27.979 27.667 34.227 +HCO HBC2 HBC2 H H 0 29.100 26.965 33.275 +HCO HMD1 HMD1 H H 0 21.112 27.664 31.895 +HCO HMD2 HMD2 H H 0 22.622 27.601 32.334 +HCO HMD3 HMD3 H H 0 21.643 26.418 32.715 +HCO HAD1 HAD1 H H 0 19.513 26.099 30.814 +HCO HAD2 HAD2 H H 0 19.378 25.321 29.459 +HCO HBD1 HBD1 H H 0 19.701 27.433 28.306 +HCO HBD2 HBD2 H H 0 19.588 28.145 29.722 loop_ _chem_comp_tree.comp_id @@ -102,183 +101,258 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HCO O2D n/a CGD START -HCO CGD O2D CBD . -HCO O1D CGD . . -HCO CBD CGD CAD . -HCO HBD1 CBD . . -HCO HBD2 CBD . . -HCO CAD CBD C3D . -HCO HAD1 CAD . . -HCO HAD2 CAD . . -HCO C3D CAD C4D . -HCO C2D C3D C1D . -HCO CMD C2D HMD1 . -HCO HMD3 CMD . . -HCO HMD2 CMD . . -HCO HMD1 CMD . . -HCO C1D C2D CHD . -HCO CHD C1D HHD . -HCO HHD CHD . . -HCO C4D C3D ND . -HCO CHA C4D HHA . -HCO HHA CHA . . -HCO ND C4D FE . -HCO FE ND NA . -HCO NB FE C4B . -HCO C4B NB C3B . -HCO C3B C4B C2B . -HCO H3B3 C3B . . -HCO CAB C3B CBB . -HCO OAB CAB HOAB . -HCO HOAB OAB . . -HCO CBB CAB HBB1 . -HCO HBB2 CBB . . -HCO HBB1 CBB . . -HCO C2B C3B C1B . -HCO CMB C2B HMB1 . -HCO HMB3 CMB . . -HCO HMB2 CMB . . -HCO HMB1 CMB . . -HCO C1B C2B CHB . -HCO CHB C1B HHB . -HCO HHB CHB . . -HCO NC FE C4C . -HCO C4C NC C3C . -HCO C3C C4C C2C . -HCO H3C3 C3C . . -HCO CAC C3C CBC . -HCO HAC CAC . . -HCO CBC CAC HBC1 . -HCO HBC2 CBC . . -HCO HBC1 CBC . . -HCO C2C C3C C1C . -HCO CMC C2C HMC1 . -HCO HMC3 CMC . . -HCO HMC2 CMC . . -HCO HMC1 CMC . . -HCO C1C C2C CHC . -HCO CHC C1C HHC . -HCO HHC CHC . . -HCO NA FE C4A . -HCO C4A NA C3A . -HCO C3A C4A C2A . -HCO CMA C3A HMA1 . -HCO HMA3 CMA . . -HCO HMA2 CMA . . -HCO HMA1 CMA . . -HCO C2A C3A CAA . -HCO C1A C2A . . -HCO CAA C2A CBA . -HCO HAA1 CAA . . -HCO HAA2 CAA . . -HCO CBA CAA CGA . -HCO HBA1 CBA . . -HCO HBA2 CBA . . -HCO CGA CBA O2A . -HCO O1A CGA . . -HCO O2A CGA . END -HCO CHA C1A . ADD -HCO CHB C4A . ADD -HCO CHC C4B . ADD -HCO CHD C4C . ADD -HCO NA C1A . ADD -HCO NB C1B . ADD -HCO NC C1C . ADD -HCO ND C1D . ADD +HCO O2D n/a CGD START +HCO CGD O2D CBD . +HCO O1D CGD . . +HCO CBD CGD CAD . +HCO HBD1 CBD . . +HCO HBD2 CBD . . +HCO CAD CBD C3D . +HCO HAD1 CAD . . +HCO HAD2 CAD . . +HCO C3D CAD C4D . +HCO C2D C3D C1D . +HCO CMD C2D HMD1 . +HCO HMD3 CMD . . +HCO HMD2 CMD . . +HCO HMD1 CMD . . +HCO C1D C2D CHD . +HCO CHD C1D HHD . +HCO HHD CHD . . +HCO C4D C3D ND . +HCO CHA C4D HHA . +HCO HHA CHA . . +HCO ND C4D FE . +HCO FE ND NA . +HCO NB FE C4B . +HCO C4B NB C3B . +HCO C3B C4B C2B . +HCO H3B3 C3B . . +HCO CAB C3B CBB . +HCO OAB CAB HOAB . +HCO HOAB OAB . . +HCO CBB CAB HBB1 . +HCO HBB2 CBB . . +HCO HBB1 CBB . . +HCO C2B C3B C1B . +HCO CMB C2B HMB1 . +HCO HMB3 CMB . . +HCO HMB2 CMB . . +HCO HMB1 CMB . . +HCO C1B C2B CHB . +HCO CHB C1B HHB . +HCO HHB CHB . . +HCO NC FE C4C . +HCO C4C NC C3C . +HCO C3C C4C C2C . +HCO H3C3 C3C . . +HCO CAC C3C CBC . +HCO HAC CAC . . +HCO CBC CAC HBC1 . +HCO HBC2 CBC . . +HCO HBC1 CBC . . +HCO C2C C3C C1C . +HCO CMC C2C HMC1 . +HCO HMC3 CMC . . +HCO HMC2 CMC . . +HCO HMC1 CMC . . +HCO C1C C2C CHC . +HCO CHC C1C HHC . +HCO HHC CHC . . +HCO NA FE C4A . +HCO C4A NA C3A . +HCO C3A C4A C2A . +HCO CMA C3A HMA1 . +HCO HMA3 CMA . . +HCO HMA2 CMA . . +HCO HMA1 CMA . . +HCO C2A C3A CAA . +HCO C1A C2A . . +HCO CAA C2A CBA . +HCO HAA1 CAA . . +HCO HAA2 CAA . . +HCO CBA CAA CGA . +HCO HBA1 CBA . . +HCO HBA2 CBA . . +HCO CGA CBA O2A . +HCO O1A CGA . . +HCO O2A CGA . END +HCO CHA C1A . ADD +HCO CHB C4A . ADD +HCO CHC C4B . ADD +HCO CHD C4C . ADD +HCO NA C1A . ADD +HCO NB C1B . ADD +HCO NC C1C . ADD +HCO ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HCO CHA C(C[5a]C[5a]N[5a])2(H) +HCO CHB C(C[5a]C[5a]N[5a])2(H) +HCO CHC C(C[5a]C[5a]N[5a])2(H) +HCO CHD C(C[5a]C[5a]N[5a])2(H) +HCO NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HCO NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HCO NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HCO ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HCO C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HCO C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HCO C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO CMA C(C[5a]C[5a]2)(H)3 +HCO CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HCO CBA C(CC[5a]HH)(COO)(H)2 +HCO CGA C(CCHH)(O)2 +HCO O1A O(CCO) +HCO O2A O(CCO) +HCO C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HCO C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HCO C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +HCO C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO CMB C(C[5a]C[5a]2)(H)3 +HCO CAB C(C[5a]C[5a]2)(CHH)(O) +HCO CBB C(CC[5a]O)(H)2 +HCO OAB O(CC[5a]C) +HCO C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HCO C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HCO C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HCO C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO CMC C(C[5a]C[5a]2)(H)3 +HCO CAC C(C[5a]C[5a]2)(CHH)(H) +HCO CBC C(CC[5a]H)(H)2 +HCO C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HCO C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HCO C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HCO CMD C(C[5a]C[5a]2)(H)3 +HCO CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HCO CBD C(CC[5a]HH)(COO)(H)2 +HCO CGD C(CCHH)(O)2 +HCO O1D O(CCO) +HCO O2D O(CCO) +HCO HHA H(CC[5a]2) +HCO HHB H(CC[5a]2) +HCO HHC H(CC[5a]2) +HCO HHD H(CC[5a]2) +HCO HMA1 H(CC[5a]HH) +HCO HMA2 H(CC[5a]HH) +HCO HMA3 H(CC[5a]HH) +HCO HAA1 H(CC[5a]CH) +HCO HAA2 H(CC[5a]CH) +HCO HBA1 H(CCCH) +HCO HBA2 H(CCCH) +HCO HMB1 H(CC[5a]HH) +HCO HMB2 H(CC[5a]HH) +HCO HMB3 H(CC[5a]HH) +HCO HBB1 H(CCH) +HCO HBB2 H(CCH) +HCO HMC1 H(CC[5a]HH) +HCO HMC2 H(CC[5a]HH) +HCO HMC3 H(CC[5a]HH) +HCO HAC H(CC[5a]C) +HCO HBC1 H(CCH) +HCO HBC2 H(CCH) +HCO HMD1 H(CC[5a]HH) +HCO HMD2 H(CC[5a]HH) +HCO HMD3 H(CC[5a]HH) +HCO HAD1 H(CC[5a]CH) +HCO HAD2 H(CC[5a]CH) +HCO HBD1 H(CCCH) +HCO HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCO NA FE single 2.090 0.020 2.090 0.020 -HCO NB FE single 2.090 0.020 2.090 0.020 -HCO NC FE single 2.090 0.020 2.090 0.020 -HCO FE ND single 2.090 0.020 2.090 0.020 -HCO CHA C1A double 1.483 0.020 1.483 0.020 -HCO CHA C4D single 1.483 0.020 1.483 0.020 -HCO HHA CHA single 1.082 0.013 0.975 0.010 -HCO CHB C4A double 1.483 0.020 1.483 0.020 -HCO CHB C1B single 1.483 0.020 1.483 0.020 -HCO HHB CHB single 1.082 0.013 0.975 0.010 -HCO CHC C4B double 1.483 0.020 1.483 0.020 -HCO CHC C1C single 1.483 0.020 1.483 0.020 -HCO HHC CHC single 1.082 0.013 0.975 0.010 -HCO CHD C4C double 1.483 0.020 1.483 0.020 -HCO CHD C1D single 1.483 0.020 1.483 0.020 -HCO HHD CHD single 1.082 0.013 0.975 0.010 -HCO NA C1A single 1.337 0.020 1.337 0.020 -HCO C4A NA single 1.337 0.020 1.337 0.020 -HCO NB C1B single 1.337 0.020 1.337 0.020 -HCO C4B NB single 1.337 0.020 1.337 0.020 -HCO NC C1C single 1.337 0.020 1.337 0.020 -HCO C4C NC single 1.337 0.020 1.337 0.020 -HCO ND C1D single 1.337 0.020 1.337 0.020 -HCO ND C4D single 1.337 0.020 1.337 0.020 -HCO C1A C2A single 1.490 0.020 1.490 0.020 -HCO C2A C3A double 1.490 0.020 1.490 0.020 -HCO CAA C2A single 1.510 0.020 1.510 0.020 -HCO C3A C4A single 1.490 0.020 1.490 0.020 -HCO CMA C3A single 1.506 0.020 1.506 0.020 -HCO HMA1 CMA single 1.089 0.010 0.989 0.005 -HCO HMA2 CMA single 1.089 0.010 0.989 0.005 -HCO HMA3 CMA single 1.089 0.010 0.989 0.005 -HCO CBA CAA single 1.524 0.020 1.524 0.020 -HCO HAA1 CAA single 1.089 0.010 0.989 0.005 -HCO HAA2 CAA single 1.089 0.010 0.989 0.005 -HCO CGA CBA single 1.510 0.020 1.510 0.020 -HCO HBA1 CBA single 1.089 0.010 0.989 0.005 -HCO HBA2 CBA single 1.089 0.010 0.989 0.005 -HCO O1A CGA deloc 1.250 0.020 1.250 0.020 -HCO O2A CGA deloc 1.250 0.020 1.250 0.020 -HCO C1B C2B double 1.490 0.020 1.490 0.020 -HCO C2B C3B single 1.480 0.020 1.480 0.020 -HCO CMB C2B single 1.506 0.020 1.506 0.020 -HCO C3B C4B single 1.480 0.020 1.480 0.020 -HCO CAB C3B single 1.500 0.020 1.500 0.020 -HCO H3B3 C3B single 1.089 0.010 0.989 0.005 -HCO HMB1 CMB single 1.089 0.010 0.989 0.005 -HCO HMB2 CMB single 1.089 0.010 0.989 0.005 -HCO HMB3 CMB single 1.089 0.010 0.989 0.005 -HCO CBB CAB double 1.320 0.020 1.320 0.020 -HCO OAB CAB single 1.330 0.020 1.330 0.020 -HCO HBB1 CBB single 1.082 0.013 0.975 0.010 -HCO HBB2 CBB single 1.082 0.013 0.975 0.010 -HCO C1C C2C double 1.490 0.020 1.490 0.020 -HCO C2C C3C single 1.480 0.020 1.480 0.020 -HCO CMC C2C single 1.506 0.020 1.506 0.020 -HCO C3C C4C single 1.480 0.020 1.480 0.020 -HCO CAC C3C single 1.510 0.020 1.510 0.020 -HCO H3C3 C3C single 1.089 0.010 0.989 0.005 -HCO HMC1 CMC single 1.089 0.010 0.989 0.005 -HCO HMC2 CMC single 1.089 0.010 0.989 0.005 -HCO HMC3 CMC single 1.089 0.010 0.989 0.005 -HCO CBC CAC double 1.320 0.020 1.320 0.020 -HCO HAC CAC single 1.082 0.013 0.975 0.010 -HCO HBC1 CBC single 1.082 0.013 0.975 0.010 -HCO HBC2 CBC single 1.082 0.013 0.975 0.010 -HCO C1D C2D double 1.490 0.020 1.490 0.020 -HCO C2D C3D single 1.490 0.020 1.490 0.020 -HCO CMD C2D single 1.506 0.020 1.506 0.020 -HCO C4D C3D double 1.490 0.020 1.490 0.020 -HCO C3D CAD single 1.510 0.020 1.510 0.020 -HCO HMD1 CMD single 1.089 0.010 0.989 0.005 -HCO HMD2 CMD single 1.089 0.010 0.989 0.005 -HCO HMD3 CMD single 1.089 0.010 0.989 0.005 -HCO CAD CBD single 1.524 0.020 1.524 0.020 -HCO HAD1 CAD single 1.089 0.010 0.989 0.005 -HCO HAD2 CAD single 1.089 0.010 0.989 0.005 -HCO CBD CGD single 1.510 0.020 1.510 0.020 -HCO HBD1 CBD single 1.089 0.010 0.989 0.005 -HCO HBD2 CBD single 1.089 0.010 0.989 0.005 -HCO O1D CGD deloc 1.250 0.020 1.250 0.020 -HCO CGD O2D deloc 1.250 0.020 1.250 0.020 -HCO HOAB OAB single 0.970 0.012 0.839 0.014 +HCO FE NA SING n 1.99 0.07 1.99 0.07 +HCO FE NB SING n 1.99 0.07 1.99 0.07 +HCO FE NC SING n 1.99 0.07 1.99 0.07 +HCO FE ND SING n 1.99 0.07 1.99 0.07 +HCO CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HCO CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HCO CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HCO CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HCO CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HCO CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HCO CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HCO CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HCO NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HCO NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HCO NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HCO NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HCO NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HCO NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HCO ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HCO ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HCO C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HCO C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HCO C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HCO C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HCO C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HCO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HCO CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HCO CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HCO CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HCO C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HCO C2B C3B DOUBLE y 1.397 0.0200 1.397 0.0200 +HCO C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HCO C3B C4B SINGLE y 1.390 0.0147 1.390 0.0147 +HCO C3B CAB SINGLE n 1.462 0.0200 1.462 0.0200 +HCO CAB CBB DOUBLE n 1.500 0.0200 1.500 0.0200 +HCO CAB OAB SINGLE n 1.230 0.0152 1.230 0.0152 +HCO C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HCO C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HCO C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HCO C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HCO C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HCO CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HCO C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HCO C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HCO C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HCO C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HCO C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HCO CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HCO CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HCO CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HCO CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HCO CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HCO CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HCO CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HCO CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HCO CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HCO CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HCO CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HCO CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HCO CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CBB HBB1 SINGLE n 1.085 0.0150 0.948 0.0200 +HCO CBB HBB2 SINGLE n 1.085 0.0150 0.948 0.0200 +HCO CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HCO CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HCO CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HCO CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HCO CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HCO CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HCO CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HCO CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -287,157 +361,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HCO O2D CGD O1D 123.000 3.000 -HCO O2D CGD CBD 118.500 3.000 -HCO O1D CGD CBD 118.500 3.000 -HCO CGD CBD HBD1 109.470 3.000 -HCO CGD CBD HBD2 109.470 3.000 -HCO CGD CBD CAD 109.470 3.000 -HCO HBD1 CBD HBD2 107.900 3.000 -HCO HBD1 CBD CAD 109.470 3.000 -HCO HBD2 CBD CAD 109.470 3.000 -HCO CBD CAD HAD1 109.470 3.000 -HCO CBD CAD HAD2 109.470 3.000 -HCO CBD CAD C3D 109.470 3.000 -HCO HAD1 CAD HAD2 107.900 3.000 -HCO HAD1 CAD C3D 109.470 3.000 -HCO HAD2 CAD C3D 109.470 3.000 -HCO CAD C3D C2D 126.000 3.000 -HCO CAD C3D C4D 126.000 3.000 -HCO C2D C3D C4D 108.000 3.000 -HCO C3D C2D CMD 126.000 3.000 -HCO C3D C2D C1D 108.000 3.000 -HCO CMD C2D C1D 126.000 3.000 -HCO C2D CMD HMD3 109.470 3.000 -HCO C2D CMD HMD2 109.470 3.000 -HCO C2D CMD HMD1 109.470 3.000 -HCO HMD3 CMD HMD2 109.470 3.000 -HCO HMD3 CMD HMD1 109.470 3.000 -HCO HMD2 CMD HMD1 109.470 3.000 -HCO C2D C1D CHD 117.000 3.000 -HCO C2D C1D ND 108.000 3.000 -HCO CHD C1D ND 108.000 3.000 -HCO C1D CHD HHD 120.000 3.000 -HCO C1D CHD C4C 120.000 3.000 -HCO HHD CHD C4C 120.000 3.000 -HCO C3D C4D CHA 117.000 3.000 -HCO C3D C4D ND 108.000 3.000 -HCO CHA C4D ND 108.000 3.000 -HCO C4D CHA HHA 120.000 3.000 -HCO C4D CHA C1A 120.000 3.000 -HCO HHA CHA C1A 120.000 3.000 -HCO C4D ND FE 126.000 3.000 -HCO C4D ND C1D 108.000 3.000 -HCO FE ND C1D 126.000 3.000 -HCO ND FE NB 90.000 3.000 -HCO ND FE NC 90.000 3.000 -HCO ND FE NA 90.000 3.000 -HCO NB FE NC 90.000 3.000 -HCO NB FE NA 90.000 3.000 -HCO NC FE NA 180.000 3.000 -HCO FE NB C4B 126.000 3.000 -HCO FE NB C1B 126.000 3.000 -HCO C4B NB C1B 108.000 3.000 -HCO NB C4B C3B 126.000 3.000 -HCO NB C4B CHC 108.000 3.000 -HCO C3B C4B CHC 108.000 3.000 -HCO C4B C3B H3B3 109.470 3.000 -HCO C4B C3B CAB 109.500 3.000 -HCO C4B C3B C2B 109.500 3.000 -HCO H3B3 C3B CAB 108.810 3.000 -HCO H3B3 C3B C2B 109.470 3.000 -HCO CAB C3B C2B 109.500 3.000 -HCO C3B CAB OAB 120.000 3.000 -HCO C3B CAB CBB 120.000 3.000 -HCO OAB CAB CBB 120.000 3.000 -HCO CAB OAB HOAB 109.470 3.000 -HCO CAB CBB HBB2 120.000 3.000 -HCO CAB CBB HBB1 120.000 3.000 -HCO HBB2 CBB HBB1 120.000 3.000 -HCO C3B C2B CMB 108.000 3.000 -HCO C3B C2B C1B 126.000 3.000 -HCO CMB C2B C1B 126.000 3.000 -HCO C2B CMB HMB3 109.470 3.000 -HCO C2B CMB HMB2 109.470 3.000 -HCO C2B CMB HMB1 109.470 3.000 -HCO HMB3 CMB HMB2 109.470 3.000 -HCO HMB3 CMB HMB1 109.470 3.000 -HCO HMB2 CMB HMB1 109.470 3.000 -HCO C2B C1B CHB 117.000 3.000 -HCO C2B C1B NB 108.000 3.000 -HCO CHB C1B NB 108.000 3.000 -HCO C1B CHB HHB 120.000 3.000 -HCO C1B CHB C4A 120.000 3.000 -HCO HHB CHB C4A 120.000 3.000 -HCO FE NC C4C 126.000 3.000 -HCO FE NC C1C 126.000 3.000 -HCO C4C NC C1C 108.000 3.000 -HCO NC C4C C3C 126.000 3.000 -HCO NC C4C CHD 108.000 3.000 -HCO C3C C4C CHD 108.000 3.000 -HCO C4C C3C H3C3 109.470 3.000 -HCO C4C C3C CAC 109.500 3.000 -HCO C4C C3C C2C 109.500 3.000 -HCO H3C3 C3C CAC 108.810 3.000 -HCO H3C3 C3C C2C 109.470 3.000 -HCO CAC C3C C2C 109.500 3.000 -HCO C3C CAC HAC 120.000 3.000 -HCO C3C CAC CBC 120.000 3.000 -HCO HAC CAC CBC 120.000 3.000 -HCO CAC CBC HBC2 120.000 3.000 -HCO CAC CBC HBC1 120.000 3.000 -HCO HBC2 CBC HBC1 120.000 3.000 -HCO C3C C2C CMC 108.000 3.000 -HCO C3C C2C C1C 126.000 3.000 -HCO CMC C2C C1C 126.000 3.000 -HCO C2C CMC HMC3 109.470 3.000 -HCO C2C CMC HMC2 109.470 3.000 -HCO C2C CMC HMC1 109.470 3.000 -HCO HMC3 CMC HMC2 109.470 3.000 -HCO HMC3 CMC HMC1 109.470 3.000 -HCO HMC2 CMC HMC1 109.470 3.000 -HCO C2C C1C CHC 117.000 3.000 -HCO C2C C1C NC 108.000 3.000 -HCO CHC C1C NC 108.000 3.000 -HCO C1C CHC HHC 120.000 3.000 -HCO C1C CHC C4B 120.000 3.000 -HCO HHC CHC C4B 120.000 3.000 -HCO FE NA C4A 126.000 3.000 -HCO FE NA C1A 126.000 3.000 -HCO C4A NA C1A 108.000 3.000 -HCO NA C4A C3A 108.000 3.000 -HCO NA C4A CHB 108.000 3.000 -HCO C3A C4A CHB 117.000 3.000 -HCO C4A C3A CMA 126.000 3.000 -HCO C4A C3A C2A 108.000 3.000 -HCO CMA C3A C2A 126.000 3.000 -HCO C3A CMA HMA3 109.470 3.000 -HCO C3A CMA HMA2 109.470 3.000 -HCO C3A CMA HMA1 109.470 3.000 -HCO HMA3 CMA HMA2 109.470 3.000 -HCO HMA3 CMA HMA1 109.470 3.000 -HCO HMA2 CMA HMA1 109.470 3.000 -HCO C3A C2A C1A 108.000 3.000 -HCO C3A C2A CAA 126.000 3.000 -HCO C1A C2A CAA 126.000 3.000 -HCO C2A C1A CHA 117.000 3.000 -HCO C2A C1A NA 108.000 3.000 -HCO CHA C1A NA 108.000 3.000 -HCO C2A CAA HAA1 109.470 3.000 -HCO C2A CAA HAA2 109.470 3.000 -HCO C2A CAA CBA 109.470 3.000 -HCO HAA1 CAA HAA2 107.900 3.000 -HCO HAA1 CAA CBA 109.470 3.000 -HCO HAA2 CAA CBA 109.470 3.000 -HCO CAA CBA HBA1 109.470 3.000 -HCO CAA CBA HBA2 109.470 3.000 -HCO CAA CBA CGA 109.470 3.000 -HCO HBA1 CBA HBA2 107.900 3.000 -HCO HBA1 CBA CGA 109.470 3.000 -HCO HBA2 CBA CGA 109.470 3.000 -HCO CBA CGA O1A 118.500 3.000 -HCO CBA CGA O2A 118.500 3.000 -HCO O1A CGA O2A 123.000 3.000 +HCO FE NA C1A 127.3755 5.0 +HCO FE NA C4A 127.3755 5.0 +HCO FE NB C1B 127.1020 5.0 +HCO FE NB C4B 127.1020 5.0 +HCO FE NC C1C 127.1020 5.0 +HCO FE NC C4C 127.1020 5.0 +HCO FE ND C1D 127.3755 5.0 +HCO FE ND C4D 127.3755 5.0 +HCO C1A CHA C4D 124.237 3.00 +HCO C1A CHA HHA 117.882 3.00 +HCO C4D CHA HHA 117.882 3.00 +HCO C4A CHB C1B 124.237 3.00 +HCO C4A CHB HHB 117.882 3.00 +HCO C1B CHB HHB 117.882 3.00 +HCO C4B CHC C1C 124.237 3.00 +HCO C4B CHC HHC 117.882 3.00 +HCO C1C CHC HHC 117.882 3.00 +HCO C4C CHD C1D 124.237 3.00 +HCO C4C CHD HHD 117.882 3.00 +HCO C1D CHD HHD 117.882 3.00 +HCO C1A NA C4A 105.249 3.00 +HCO C1B NB C4B 105.796 3.00 +HCO C1C NC C4C 105.796 3.00 +HCO C1D ND C4D 105.249 3.00 +HCO CHA C1A NA 122.751 3.00 +HCO CHA C1A C2A 128.506 3.00 +HCO NA C1A C2A 108.743 1.50 +HCO C1A C2A C3A 108.632 3.00 +HCO C1A C2A CAA 125.377 3.00 +HCO C3A C2A CAA 125.990 1.50 +HCO C2A C3A C4A 108.632 3.00 +HCO C2A C3A CMA 124.744 3.00 +HCO C4A C3A CMA 126.624 1.50 +HCO CHB C4A NA 122.751 3.00 +HCO CHB C4A C3A 128.506 3.00 +HCO NA C4A C3A 108.743 1.50 +HCO C3A CMA HMA1 109.572 1.50 +HCO C3A CMA HMA2 109.572 1.50 +HCO C3A CMA HMA3 109.572 1.50 +HCO HMA1 CMA HMA2 109.322 1.87 +HCO HMA1 CMA HMA3 109.322 1.87 +HCO HMA2 CMA HMA3 109.322 1.87 +HCO C2A CAA CBA 113.932 3.00 +HCO C2A CAA HAA1 109.001 1.50 +HCO C2A CAA HAA2 109.001 1.50 +HCO CBA CAA HAA1 108.631 1.50 +HCO CBA CAA HAA2 108.631 1.50 +HCO HAA1 CAA HAA2 107.419 2.31 +HCO CAA CBA CGA 114.716 3.00 +HCO CAA CBA HBA1 108.790 1.50 +HCO CAA CBA HBA2 108.790 1.50 +HCO CGA CBA HBA1 108.586 1.50 +HCO CGA CBA HBA2 108.586 1.50 +HCO HBA1 CBA HBA2 107.505 1.50 +HCO CBA CGA O1A 117.968 3.00 +HCO CBA CGA O2A 117.968 3.00 +HCO O1A CGA O2A 124.063 1.82 +HCO CHB C1B NB 122.477 3.00 +HCO CHB C1B C2B 128.232 3.00 +HCO NB C1B C2B 109.291 1.50 +HCO C1B C2B C3B 108.186 3.00 +HCO C1B C2B CMB 125.622 1.50 +HCO C3B C2B CMB 126.192 1.55 +HCO C2B C3B C4B 107.432 3.00 +HCO C2B C3B CAB 125.770 3.00 +HCO C4B C3B CAB 126.798 3.00 +HCO CHC C4B NB 121.757 3.00 +HCO CHC C4B C3B 128.949 3.00 +HCO NB C4B C3B 109.294 2.29 +HCO C2B CMB HMB1 109.572 1.50 +HCO C2B CMB HMB2 109.572 1.50 +HCO C2B CMB HMB3 109.572 1.50 +HCO HMB1 CMB HMB2 109.322 1.87 +HCO HMB1 CMB HMB3 109.322 1.87 +HCO HMB2 CMB HMB3 109.322 1.87 +HCO C3B CAB CBB 124.609 3.00 +HCO C3B CAB OAB 116.925 3.00 +HCO CBB CAB OAB 118.467 3.00 +HCO CAB CBB HBB1 120.078 3.00 +HCO CAB CBB HBB2 120.078 3.00 +HCO HBB1 CBB HBB2 119.844 3.00 +HCO CHC C1C NC 122.477 3.00 +HCO CHC C1C C2C 128.232 3.00 +HCO NC C1C C2C 109.291 1.50 +HCO C1C C2C C3C 108.186 3.00 +HCO C1C C2C CMC 126.778 1.50 +HCO C3C C2C CMC 125.036 3.00 +HCO C2C C3C C4C 107.432 3.00 +HCO C2C C3C CAC 125.770 3.00 +HCO C4C C3C CAC 126.798 3.00 +HCO CHD C4C NC 121.757 3.00 +HCO CHD C4C C3C 128.949 3.00 +HCO NC C4C C3C 109.294 2.29 +HCO C2C CMC HMC1 109.572 1.50 +HCO C2C CMC HMC2 109.572 1.50 +HCO C2C CMC HMC3 109.572 1.50 +HCO HMC1 CMC HMC2 109.322 1.87 +HCO HMC1 CMC HMC3 109.322 1.87 +HCO HMC2 CMC HMC3 109.322 1.87 +HCO C3C CAC CBC 127.109 3.00 +HCO C3C CAC HAC 116.019 1.61 +HCO CBC CAC HAC 116.872 2.59 +HCO CAC CBC HBC1 119.970 1.50 +HCO CAC CBC HBC2 119.970 1.50 +HCO HBC1 CBC HBC2 120.061 1.50 +HCO CHD C1D ND 122.751 3.00 +HCO CHD C1D C2D 128.506 3.00 +HCO ND C1D C2D 108.743 1.50 +HCO C1D C2D C3D 108.632 3.00 +HCO C1D C2D CMD 126.624 1.50 +HCO C3D C2D CMD 124.744 3.00 +HCO C2D C3D C4D 108.632 3.00 +HCO C2D C3D CAD 125.990 1.50 +HCO C4D C3D CAD 125.377 3.00 +HCO CHA C4D ND 122.751 3.00 +HCO CHA C4D C3D 128.506 3.00 +HCO ND C4D C3D 108.743 1.50 +HCO C2D CMD HMD1 109.572 1.50 +HCO C2D CMD HMD2 109.572 1.50 +HCO C2D CMD HMD3 109.572 1.50 +HCO HMD1 CMD HMD2 109.322 1.87 +HCO HMD1 CMD HMD3 109.322 1.87 +HCO HMD2 CMD HMD3 109.322 1.87 +HCO C3D CAD CBD 113.932 3.00 +HCO C3D CAD HAD1 109.001 1.50 +HCO C3D CAD HAD2 109.001 1.50 +HCO CBD CAD HAD1 108.631 1.50 +HCO CBD CAD HAD2 108.631 1.50 +HCO HAD1 CAD HAD2 107.419 2.31 +HCO CAD CBD CGD 114.716 3.00 +HCO CAD CBD HBD1 108.790 1.50 +HCO CAD CBD HBD2 108.790 1.50 +HCO CGD CBD HBD1 108.586 1.50 +HCO CGD CBD HBD2 108.586 1.50 +HCO HBD1 CBD HBD2 107.505 1.50 +HCO CBD CGD O1D 117.968 3.00 +HCO CBD CGD O2D 117.968 3.00 +HCO O1D CGD O2D 124.063 1.82 +HCO NA FE NB 90.0 5.0 +HCO NA FE ND 90.0 5.0 +HCO NA FE NC 180.0 5.0 +HCO NB FE ND 180.0 5.0 +HCO NB FE NC 90.0 5.0 +HCO ND FE NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -449,149 +516,189 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCO var_1 O2D CGD CBD CAD 180.000 20.000 3 -HCO var_2 CGD CBD CAD C3D 180.000 20.000 3 -HCO var_3 CBD CAD C3D C4D 0.000 20.000 2 -HCO CONST_1 CAD C3D C2D C1D 0.000 0.000 0 -HCO var_4 C3D C2D CMD HMD1 -93.738 20.000 3 -HCO CONST_2 C3D C2D C1D CHD 0.000 0.000 0 -HCO var_5 C2D C1D CHD C4C -161.582 20.000 3 -HCO var_6 C1D CHD C4C NC 0.114 20.000 3 -HCO CONST_3 CAD C3D C4D ND 0.000 0.000 0 -HCO var_7 C3D C4D CHA C1A 174.111 20.000 3 -HCO var_8 C4D CHA C1A C2A 167.588 20.000 3 -HCO CONST_4 C3D C4D ND FE -163.315 0.000 0 -HCO CONST_5 C4D ND C1D C2D -15.679 0.000 0 -HCO var_9 C4D ND FE NA -10.925 20.000 3 -HCO var_10 ND FE NB C4B 84.466 20.000 3 -HCO CONST_6 FE NB C1B C2B 173.271 0.000 0 -HCO CONST_7 FE NB C4B C3B -164.991 0.000 0 -HCO CONST_8 NB C4B C3B C2B -18.435 0.000 0 -HCO var_11 C4B C3B CAB CBB 180.000 20.000 3 -HCO var_12 C3B CAB OAB HOAB 180.000 20.000 3 -HCO CONST_9 C3B CAB CBB HBB1 0.040 0.000 0 -HCO CONST_10 C4B C3B C2B C1B 13.001 0.000 0 -HCO var_13 C3B C2B CMB HMB1 90.020 20.000 3 -HCO CONST_11 C3B C2B C1B CHB 0.000 0.000 0 -HCO var_14 C2B C1B CHB C4A -167.833 20.000 3 -HCO var_15 C1B CHB C4A NA -1.315 20.000 3 -HCO var_16 ND FE NC C4C 17.599 20.000 3 -HCO CONST_12 FE NC C1C C2C -168.604 0.000 0 -HCO CONST_13 FE NC C4C C3C 159.629 0.000 0 -HCO CONST_14 NC C4C C3C C2C 21.279 0.000 0 -HCO var_17 C4C C3C CAC CBC 119.925 20.000 3 -HCO CONST_15 C3C CAC CBC HBC1 0.077 0.000 0 -HCO CONST_16 C4C C3C C2C C1C -14.342 0.000 0 -HCO var_18 C3C C2C CMC HMC1 179.734 20.000 3 -HCO CONST_17 C3C C2C C1C CHC 0.000 0.000 0 -HCO var_19 C2C C1C CHC C4B 168.455 20.000 3 -HCO var_20 C1C CHC C4B NB -0.764 20.000 3 -HCO var_21 ND FE NA C4A 179.114 20.000 3 -HCO CONST_18 FE NA C1A C2A -166.580 0.000 0 -HCO CONST_19 FE NA C4A C3A 164.876 0.000 0 -HCO CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HCO var_22 C4A C3A CMA HMA1 179.873 20.000 3 -HCO CONST_21 C4A C3A C2A CAA 0.000 0.000 0 -HCO CONST_22 C3A C2A C1A CHA 0.000 0.000 0 -HCO var_23 C3A C2A CAA CBA 0.000 20.000 2 -HCO var_24 C2A CAA CBA CGA 180.000 20.000 3 -HCO var_25 CAA CBA CGA O2A 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HCO chir_01 C3B C2B C4B CAB negativ -HCO chir_02 C3C C2C C4C CAC positiv +HCO sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +HCO sp2_sp2_2 ND C4D CHA HHA 180.000 5.0 2 +HCO sp2_sp2_3 C2A C1A CHA C4D 180.000 5.0 2 +HCO sp2_sp2_4 NA C1A CHA HHA 180.000 5.0 2 +HCO const_0 C2A C3A C4A NA 0.000 0.0 1 +HCO const_1 CMA C3A C4A CHB 0.000 0.0 1 +HCO sp2_sp3_1 C2A C3A CMA HMA1 150.000 20.0 6 +HCO sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HCO sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +HCO const_2 NB C1B C2B C3B 0.000 0.0 1 +HCO const_3 CHB C1B C2B CMB 0.000 0.0 1 +HCO const_4 C1B C2B C3B C4B 0.000 0.0 1 +HCO const_5 CMB C2B C3B CAB 0.000 0.0 1 +HCO sp2_sp3_3 C1B C2B CMB HMB1 150.000 20.0 6 +HCO sp2_sp2_5 C3A C4A CHB C1B 180.000 5.0 2 +HCO sp2_sp2_6 NA C4A CHB HHB 180.000 5.0 2 +HCO sp2_sp2_7 C2B C1B CHB C4A 180.000 5.0 2 +HCO sp2_sp2_8 NB C1B CHB HHB 180.000 5.0 2 +HCO const_6 C2B C3B C4B NB 0.000 0.0 1 +HCO const_7 CAB C3B C4B CHC 0.000 0.0 1 +HCO sp2_sp2_9 C2B C3B CAB CBB 180.000 5.0 2 +HCO sp2_sp2_10 C4B C3B CAB OAB 180.000 5.0 2 +HCO sp2_sp2_11 C3B CAB CBB HBB1 180.000 5.0 2 +HCO sp2_sp2_12 OAB CAB CBB HBB2 180.000 5.0 2 +HCO const_8 NC C1C C2C C3C 0.000 0.0 1 +HCO const_9 CHC C1C C2C CMC 0.000 0.0 1 +HCO const_10 C1C C2C C3C C4C 0.000 0.0 1 +HCO const_11 CMC C2C C3C CAC 0.000 0.0 1 +HCO sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HCO const_12 C2C C3C C4C NC 0.000 0.0 1 +HCO const_13 CAC C3C C4C CHD 0.000 0.0 1 +HCO sp2_sp2_13 C2C C3C CAC CBC 180.000 5.0 2 +HCO sp2_sp2_14 C4C C3C CAC HAC 180.000 5.0 2 +HCO sp2_sp2_15 C3B C4B CHC C1C 180.000 5.0 2 +HCO sp2_sp2_16 NB C4B CHC HHC 180.000 5.0 2 +HCO sp2_sp2_17 C2C C1C CHC C4B 180.000 5.0 2 +HCO sp2_sp2_18 NC C1C CHC HHC 180.000 5.0 2 +HCO sp2_sp2_19 C3C CAC CBC HBC1 180.000 5.0 2 +HCO sp2_sp2_20 HAC CAC CBC HBC2 180.000 5.0 2 +HCO const_14 ND C1D C2D C3D 0.000 0.0 1 +HCO const_15 CHD C1D C2D CMD 0.000 0.0 1 +HCO const_16 C1D C2D C3D C4D 0.000 0.0 1 +HCO const_17 CMD C2D C3D CAD 0.000 0.0 1 +HCO sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HCO const_18 C2D C3D C4D ND 0.000 0.0 1 +HCO const_19 CAD C3D C4D CHA 0.000 0.0 1 +HCO sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HCO sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HCO sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HCO sp2_sp2_21 C3C C4C CHD C1D 180.000 5.0 2 +HCO sp2_sp2_22 NC C4C CHD HHD 180.000 5.0 2 +HCO sp2_sp2_23 C2D C1D CHD C4C 180.000 5.0 2 +HCO sp2_sp2_24 ND C1D CHD HHD 180.000 5.0 2 +HCO const_20 C3A C4A NA C1A 0.000 0.0 1 +HCO const_21 C2A C1A NA C4A 0.000 0.0 1 +HCO const_22 C2B C1B NB C4B 0.000 0.0 1 +HCO const_23 C3B C4B NB C1B 0.000 0.0 1 +HCO const_24 C2C C1C NC C4C 0.000 0.0 1 +HCO const_25 C3C C4C NC C1C 0.000 0.0 1 +HCO const_26 C2D C1D ND C4D 0.000 0.0 1 +HCO const_27 C3D C4D ND C1D 0.000 0.0 1 +HCO const_28 NA C1A C2A C3A 0.000 0.0 1 +HCO const_29 CHA C1A C2A CAA 0.000 0.0 1 +HCO const_30 C1A C2A C3A C4A 0.000 0.0 1 +HCO const_31 CAA C2A C3A CMA 0.000 0.0 1 +HCO sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HCO plan-1 CHA 0.020 -HCO plan-1 C1A 0.020 -HCO plan-1 C4D 0.020 -HCO plan-1 HHA 0.020 -HCO plan-2 CHB 0.020 -HCO plan-2 C4A 0.020 -HCO plan-2 C1B 0.020 -HCO plan-2 HHB 0.020 -HCO plan-3 CHC 0.020 -HCO plan-3 C4B 0.020 -HCO plan-3 C1C 0.020 -HCO plan-3 HHC 0.020 -HCO plan-4 CHD 0.020 -HCO plan-4 C4C 0.020 -HCO plan-4 C1D 0.020 -HCO plan-4 HHD 0.020 -HCO plan-5 NA 0.020 -HCO plan-5 FE 0.020 -HCO plan-5 C1A 0.020 -HCO plan-5 C4A 0.020 -HCO plan-5 C2A 0.020 -HCO plan-5 C3A 0.020 -HCO plan-5 CHA 0.020 -HCO plan-5 CAA 0.020 -HCO plan-5 CMA 0.020 -HCO plan-5 CHB 0.020 -HCO plan-5 HHA 0.020 -HCO plan-5 HHB 0.020 -HCO plan-6 NB 0.020 -HCO plan-6 FE 0.020 -HCO plan-6 C1B 0.020 -HCO plan-6 C4B 0.020 -HCO plan-6 C2B 0.020 -HCO plan-6 C3B 0.020 -HCO plan-6 CHB 0.020 -HCO plan-6 CMB 0.020 -HCO plan-6 CHC 0.020 -HCO plan-6 HHB 0.020 -HCO plan-6 HHC 0.020 -HCO plan-7 NC 0.020 -HCO plan-7 FE 0.020 -HCO plan-7 C1C 0.020 -HCO plan-7 C4C 0.020 -HCO plan-7 C2C 0.020 -HCO plan-7 C3C 0.020 -HCO plan-7 CHC 0.020 -HCO plan-7 CMC 0.020 -HCO plan-7 CHD 0.020 -HCO plan-7 HHC 0.020 -HCO plan-7 HHD 0.020 -HCO plan-8 ND 0.020 -HCO plan-8 FE 0.020 -HCO plan-8 C1D 0.020 -HCO plan-8 C4D 0.020 -HCO plan-8 C2D 0.020 -HCO plan-8 C3D 0.020 -HCO plan-8 CHD 0.020 -HCO plan-8 CMD 0.020 -HCO plan-8 CAD 0.020 -HCO plan-8 CHA 0.020 -HCO plan-8 HHD 0.020 -HCO plan-8 HHA 0.020 -HCO plan-9 CGA 0.020 -HCO plan-9 CBA 0.020 -HCO plan-9 O1A 0.020 -HCO plan-9 O2A 0.020 -HCO plan-10 CAB 0.020 -HCO plan-10 C3B 0.020 -HCO plan-10 CBB 0.020 -HCO plan-10 OAB 0.020 -HCO plan-10 HBB1 0.020 -HCO plan-10 HBB2 0.020 -HCO plan-11 CAC 0.020 -HCO plan-11 C3C 0.020 -HCO plan-11 CBC 0.020 -HCO plan-11 HAC 0.020 -HCO plan-11 HBC1 0.020 -HCO plan-11 HBC2 0.020 -HCO plan-12 CGD 0.020 -HCO plan-12 CBD 0.020 -HCO plan-12 O1D 0.020 -HCO plan-12 O2D 0.020 +HCO plan-4 FE 0.020 +HCO plan-1 C1A 0.020 +HCO plan-1 C2A 0.020 +HCO plan-1 C3A 0.020 +HCO plan-1 C4A 0.020 +HCO plan-1 CAA 0.020 +HCO plan-1 CHA 0.020 +HCO plan-1 CHB 0.020 +HCO plan-1 CMA 0.020 +HCO plan-1 NA 0.020 +HCO plan-2 C1B 0.020 +HCO plan-2 C2B 0.020 +HCO plan-2 C3B 0.020 +HCO plan-2 C4B 0.020 +HCO plan-2 CAB 0.020 +HCO plan-2 CHB 0.020 +HCO plan-2 CHC 0.020 +HCO plan-2 CMB 0.020 +HCO plan-2 NB 0.020 +HCO plan-3 C1C 0.020 +HCO plan-3 C2C 0.020 +HCO plan-3 C3C 0.020 +HCO plan-3 C4C 0.020 +HCO plan-3 CAC 0.020 +HCO plan-3 CHC 0.020 +HCO plan-3 CHD 0.020 +HCO plan-3 CMC 0.020 +HCO plan-3 NC 0.020 +HCO plan-4 C1D 0.020 +HCO plan-4 C2D 0.020 +HCO plan-4 C3D 0.020 +HCO plan-4 C4D 0.020 +HCO plan-4 CAD 0.020 +HCO plan-4 CHA 0.020 +HCO plan-4 CHD 0.020 +HCO plan-4 CMD 0.020 +HCO plan-4 ND 0.020 +HCO plan-5 C1A 0.020 +HCO plan-5 C4D 0.020 +HCO plan-5 CHA 0.020 +HCO plan-5 HHA 0.020 +HCO plan-6 C1B 0.020 +HCO plan-6 C4A 0.020 +HCO plan-6 CHB 0.020 +HCO plan-6 HHB 0.020 +HCO plan-7 C1C 0.020 +HCO plan-7 C4B 0.020 +HCO plan-7 CHC 0.020 +HCO plan-7 HHC 0.020 +HCO plan-8 C1D 0.020 +HCO plan-8 C4C 0.020 +HCO plan-8 CHD 0.020 +HCO plan-8 HHD 0.020 +HCO plan-9 CBA 0.020 +HCO plan-9 CGA 0.020 +HCO plan-9 O1A 0.020 +HCO plan-9 O2A 0.020 +HCO plan-10 C3B 0.020 +HCO plan-10 CAB 0.020 +HCO plan-10 CBB 0.020 +HCO plan-10 OAB 0.020 +HCO plan-11 CAB 0.020 +HCO plan-11 CBB 0.020 +HCO plan-11 HBB1 0.020 +HCO plan-11 HBB2 0.020 +HCO plan-12 C3C 0.020 +HCO plan-12 CAC 0.020 +HCO plan-12 CBC 0.020 +HCO plan-12 HAC 0.020 +HCO plan-13 CAC 0.020 +HCO plan-13 CBC 0.020 +HCO plan-13 HBC1 0.020 +HCO plan-13 HBC2 0.020 +HCO plan-14 CBD 0.020 +HCO plan-14 CGD 0.020 +HCO plan-14 O1D 0.020 +HCO plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HCO ring-1 NA YES +HCO ring-1 C1A YES +HCO ring-1 C2A YES +HCO ring-1 C3A YES +HCO ring-1 C4A YES +HCO ring-2 NB YES +HCO ring-2 C1B YES +HCO ring-2 C2B YES +HCO ring-2 C3B YES +HCO ring-2 C4B YES +HCO ring-3 NC YES +HCO ring-3 C1C YES +HCO ring-3 C2C YES +HCO ring-3 C3C YES +HCO ring-3 C4C YES +HCO ring-4 ND YES +HCO ring-4 C1D YES +HCO ring-4 C2D YES +HCO ring-4 C3D YES +HCO ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HCO acedrg 292 'dictionary generator' +HCO 'acedrg_database' 12 'data source' +HCO rdkit 2019.09.1 'Chemoinformatics tool' +HCO servalcat 0.4.69 'optimization tool' +HCO metalCoord 0.1.19 'metal coordination analysis' diff --git a/h/HDD.cif b/h/HDD.cif index 44ca1c8bd6..3b043eeaf7 100644 --- a/h/HDD.cif +++ b/h/HDD.cif @@ -7,93 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HDD HDD 'CIS-HEME D HYDROXYCHLORIN GAMMA-SPIR' NON-POLYMER 75 44 . +HDD HDD "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE" NON-POLYMER 74 43 . data_comp_HDD + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HDD O2D O O -0.500 0.000 0.000 0.000 -HDD CGD C C 0.000 -1.036 -0.020 -0.701 -HDD CBD C CH2 0.000 -1.130 0.489 -2.121 -HDD HBD1 H H 0.000 -0.451 -0.053 -2.782 -HDD HBD2 H H 0.000 -0.911 1.558 -2.174 -HDD CAD C CH2 0.000 -2.584 0.240 -2.558 -HDD HAD2 H H 0.000 -2.651 -0.439 -3.412 -HDD HAD1 H H 0.000 -3.113 1.167 -2.790 -HDD O1D O O2 -0.500 -2.143 -0.467 -0.325 -HDD C3D C CT 0.000 -3.218 -0.418 -1.332 -HDD C2D C CT 0.000 -3.821 -1.779 -1.668 -HDD OND O OH1 0.000 -2.952 -2.834 -1.288 -HDD HND H H 0.000 -3.409 -3.678 -1.394 -HDD CMD C CH3 0.000 -4.200 -1.860 -3.139 -HDD HMD3 H H 0.000 -3.327 -2.002 -3.720 -HDD HMD2 H H 0.000 -4.861 -2.674 -3.288 -HDD HMD1 H H 0.000 -4.676 -0.960 -3.430 -HDD C1D C C 0.000 -5.064 -1.744 -0.784 -HDD CHD C C1 0.000 -5.610 -2.762 -0.145 -HDD HHD H H 0.000 -5.176 -3.745 -0.222 -HDD C4D C C 0.000 -4.430 0.390 -0.864 -HDD CHA C C1 0.000 -4.413 1.701 -0.685 -HDD HHA H H 0.000 -3.469 2.220 -0.704 -HDD ND N N 0.000 -5.505 -0.443 -0.722 -HDD FE FE FE 0.000 -7.287 0.075 -0.437 -HDD NB N NR5 0.000 -9.116 0.489 -0.443 -HDD C4B C CR5 0.000 -10.131 -0.227 0.113 -HDD C3B C CR5 0.000 -11.379 0.185 -0.576 -HDD CAB C C1 0.000 -12.682 -0.494 -0.510 -HDD HAB H H 0.000 -13.545 -0.048 -0.975 -HDD CBB C C2 0.000 -12.795 -1.657 0.122 -HDD HBB2 H H 0.000 -11.916 -2.156 0.501 -HDD HBB1 H H 0.000 -13.765 -2.109 0.259 -HDD C2B C CR5 0.000 -11.065 1.323 -1.275 -HDD CMB C CH3 0.000 -11.973 2.120 -2.171 -HDD HMB3 H H 0.000 -12.971 2.034 -1.829 -HDD HMB2 H H 0.000 -11.680 3.138 -2.154 -HDD HMB1 H H 0.000 -11.906 1.750 -3.161 -HDD C1B C CR5 0.000 -9.707 1.601 -0.986 -HDD CHB C C1 0.000 -9.065 2.800 -1.112 -HDD HHB H H 0.000 -9.577 3.640 -1.551 -HDD NC N NR5 0.000 -7.634 -1.504 0.528 -HDD C4C C CR5 0.000 -6.797 -2.552 0.661 -HDD C3C C CR5 0.000 -7.232 -3.341 1.746 -HDD CAC C C1 0.000 -6.514 -4.479 2.338 -HDD HAC H H 0.000 -6.133 -5.263 1.706 -HDD CBC C C2 0.000 -6.336 -4.541 3.655 -HDD HBC2 H H 0.000 -5.809 -5.375 4.092 -HDD HBC1 H H 0.000 -6.717 -3.758 4.292 -HDD C2C C CR5 0.000 -8.474 -2.825 2.135 -HDD CMC C CH3 0.000 -9.370 -3.338 3.228 -HDD HMC3 H H 0.000 -8.778 -3.711 4.023 -HDD HMC2 H H 0.000 -9.981 -2.550 3.582 -HDD HMC1 H H 0.000 -9.980 -4.116 2.848 -HDD C1C C CR5 0.000 -8.751 -1.793 1.244 -HDD CHC C C1 0.000 -10.001 -1.191 1.042 -HDD HHC H H 0.000 -10.851 -1.498 1.627 -HDD NA N NR5 0.000 -6.867 1.905 -0.539 -HDD C4A C CR5 0.000 -7.745 2.938 -0.674 -HDD C3A C CR5 0.000 -7.098 4.111 -0.278 -HDD CMA C CH3 0.000 -7.739 5.456 -0.068 -HDD HMA3 H H 0.000 -8.722 5.325 0.304 -HDD HMA2 H H 0.000 -7.169 6.014 0.629 -HDD HMA1 H H 0.000 -7.777 5.977 -0.990 -HDD C2A C CR5 0.000 -5.755 3.811 -0.185 -HDD C1A C CR5 0.000 -5.629 2.456 -0.464 -HDD CAA C CH2 0.000 -4.635 4.759 0.152 -HDD HAA1 H H 0.000 -4.893 5.762 -0.193 -HDD HAA2 H H 0.000 -3.719 4.429 -0.342 -HDD CBA C CH2 0.000 -4.420 4.778 1.667 -HDD HBA1 H H 0.000 -4.164 3.774 2.011 -HDD HBA2 H H 0.000 -5.338 5.106 2.160 -HDD CGA C C 0.000 -3.300 5.727 2.004 -HDD O1A O OC -0.500 -2.710 6.348 1.092 -HDD O2A O OC -0.500 -2.958 5.894 3.196 +HDD FE FE FE FE 2.00 -1.319 5.080 -8.229 +HDD CHA CHA C C1 0 1.985 5.427 -8.427 +HDD CHB CHB C C1 0 -1.860 7.697 -10.229 +HDD CHC CHC C C1 0 -4.341 3.831 -8.844 +HDD CHD CHD C C1 0 -1.063 3.414 -5.339 +HDD NA NA N NRD5 -1 -0.132 6.383 -9.186 +HDD C1A C1A C CR5 0 1.225 6.347 -9.223 +HDD C2A C2A C CR5 0 1.691 7.347 -10.050 +HDD C3A C3A C CR5 0 0.599 7.994 -10.551 +HDD C4A C4A C CR5 0 -0.513 7.408 -9.997 +HDD CMA CMA C CH3 0 0.636 9.151 -11.516 +HDD CAA CAA C CH2 0 3.137 7.655 -10.343 +HDD CBA CBA C CH2 0 3.773 8.636 -9.363 +HDD CGA CGA C C 0 5.202 9.043 -9.710 +HDD O1A O1A O O 0 6.138 8.444 -9.139 +HDD O2A O2A O OC -1 5.364 9.955 -10.549 +HDD NB NB N NRD5 0 -2.857 5.675 -9.377 +HDD C1B C1B C CR5 0 -2.945 6.827 -10.093 +HDD C2B C2B C CR5 0 -4.207 6.933 -10.673 +HDD C3B C3B C CR5 0 -4.956 5.797 -10.299 +HDD C4B C4B C CR5 0 -4.094 5.048 -9.501 +HDD CMB CMB C CH3 0 -4.715 8.054 -11.539 +HDD CAB CAB C C1 0 -6.378 5.562 -10.666 +HDD CBB CBB C C2 0 -7.332 4.866 -10.092 +HDD NC NC N NRD5 -1 -2.533 3.806 -7.262 +HDD C1C C1C C CR5 0 -3.764 3.396 -7.653 +HDD C2C C2C C CR5 0 -4.351 2.602 -6.671 +HDD C3C C3C C CR5 0 -3.422 2.483 -5.608 +HDD C4C C4C C CR5 0 -2.316 3.222 -6.019 +HDD CMC CMC C CH3 0 -5.720 1.984 -6.734 +HDD CAC CAC C C1 0 -3.484 1.714 -4.337 +HDD CBC CBC C C2 0 -4.481 1.289 -3.593 +HDD ND ND N NRD5 0 0.226 4.504 -7.075 +HDD C1D C1D C CR5 0 0.137 3.782 -5.919 +HDD C2D C2D C CT 0 1.519 3.337 -5.415 +HDD C3D C3D C CT 0 2.372 4.498 -6.025 +HDD C4D C4D C CR5 0 1.546 4.800 -7.271 +HDD CMD CMD C CH3 0 1.778 1.911 -5.901 +HDD CAD CAD C CH2 0 3.883 4.324 -6.080 +HDD CBD CBD C CH2 0 4.470 5.698 -5.797 +HDD CGD CGD C CR5 0 3.310 6.493 -5.286 +HDD O1D O1D O O 0 2.212 5.698 -5.206 +HDD O2D O2D O O 0 3.263 7.653 -4.972 +HDD OND OND O OH1 0 1.658 3.374 -3.992 +HDD HHA HHA H H 0 2.908 5.377 -8.611 +HDD HHB HHB H H 0 -2.041 8.534 -10.631 +HDD HHC HHC H H 0 -5.090 3.348 -9.161 +HDD HHD HHD H H 0 -1.020 3.111 -4.448 +HDD HMA1 HMA1 H H 0 -0.243 9.298 -11.898 +HDD HMA2 HMA2 H H 0 1.258 8.959 -12.236 +HDD HMA3 HMA3 H H 0 0.922 9.954 -11.051 +HDD HAA1 HAA1 H H 0 3.223 8.016 -11.252 +HDD HAA2 HAA2 H H 0 3.654 6.820 -10.329 +HDD HBA1 HBA1 H H 0 3.772 8.231 -8.465 +HDD HBA2 HBA2 H H 0 3.217 9.448 -9.322 +HDD HMB1 HMB1 H H 0 -5.257 7.695 -12.259 +HDD HMB2 HMB2 H H 0 -3.972 8.544 -11.924 +HDD HMB3 HMB3 H H 0 -5.254 8.660 -11.003 +HDD HAB HAB H H 0 -6.695 6.048 -11.411 +HDD HBB1 HBB1 H H 0 -8.193 4.845 -10.476 +HDD HBB2 HBB2 H H 0 -7.159 4.380 -9.304 +HDD HMC1 HMC1 H H 0 -5.741 1.175 -6.199 +HDD HMC2 HMC2 H H 0 -5.939 1.756 -7.651 +HDD HMC3 HMC3 H H 0 -6.377 2.612 -6.393 +HDD HAC HAC H H 0 -2.649 1.546 -3.929 +HDD HBC1 HBC1 H H 0 -4.302 0.820 -2.794 +HDD HBC2 HBC2 H H 0 -5.372 1.441 -3.858 +HDD HMD1 HMD1 H H 0 2.637 1.601 -5.560 +HDD HMD2 HMD2 H H 0 1.790 1.898 -6.876 +HDD HMD3 HMD3 H H 0 1.070 1.324 -5.577 +HDD HAD1 HAD1 H H 0 4.161 4.006 -6.960 +HDD HAD2 HAD2 H H 0 4.184 3.684 -5.406 +HDD HBD1 HBD1 H H 0 4.835 6.099 -6.615 +HDD HBD2 HBD2 H H 0 5.181 5.645 -5.123 +HDD HND HND H H 0 1.142 2.855 -3.589 loop_ _chem_comp_tree.comp_id @@ -101,183 +103,263 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HDD O2D n/a CGD START -HDD CGD O2D O1D . -HDD CBD CGD CAD . -HDD HBD1 CBD . . -HDD HBD2 CBD . . -HDD CAD CBD HAD1 . -HDD HAD2 CAD . . -HDD HAD1 CAD . . -HDD O1D CGD C3D . -HDD C3D O1D C4D . -HDD C2D C3D C1D . -HDD OND C2D HND . -HDD HND OND . . -HDD CMD C2D HMD1 . -HDD HMD3 CMD . . -HDD HMD2 CMD . . -HDD HMD1 CMD . . -HDD C1D C2D CHD . -HDD CHD C1D HHD . -HDD HHD CHD . . -HDD C4D C3D ND . -HDD CHA C4D HHA . -HDD HHA CHA . . -HDD ND C4D FE . -HDD FE ND NA . -HDD NB FE C4B . -HDD C4B NB C3B . -HDD C3B C4B C2B . -HDD CAB C3B CBB . -HDD HAB CAB . . -HDD CBB CAB HBB1 . -HDD HBB2 CBB . . -HDD HBB1 CBB . . -HDD C2B C3B C1B . -HDD CMB C2B HMB1 . -HDD HMB3 CMB . . -HDD HMB2 CMB . . -HDD HMB1 CMB . . -HDD C1B C2B CHB . -HDD CHB C1B HHB . -HDD HHB CHB . . -HDD NC FE C4C . -HDD C4C NC C3C . -HDD C3C C4C C2C . -HDD CAC C3C CBC . -HDD HAC CAC . . -HDD CBC CAC HBC1 . -HDD HBC2 CBC . . -HDD HBC1 CBC . . -HDD C2C C3C C1C . -HDD CMC C2C HMC1 . -HDD HMC3 CMC . . -HDD HMC2 CMC . . -HDD HMC1 CMC . . -HDD C1C C2C CHC . -HDD CHC C1C HHC . -HDD HHC CHC . . -HDD NA FE C4A . -HDD C4A NA C3A . -HDD C3A C4A C2A . -HDD CMA C3A HMA1 . -HDD HMA3 CMA . . -HDD HMA2 CMA . . -HDD HMA1 CMA . . -HDD C2A C3A CAA . -HDD C1A C2A . . -HDD CAA C2A CBA . -HDD HAA1 CAA . . -HDD HAA2 CAA . . -HDD CBA CAA CGA . -HDD HBA1 CBA . . -HDD HBA2 CBA . . -HDD CGA CBA O2A . -HDD O1A CGA . . -HDD O2A CGA . END -HDD CHA C1A . ADD -HDD CHB C4A . ADD -HDD CHC C4B . ADD -HDD CHD C4C . ADD -HDD NA C1A . ADD -HDD NB C1B . ADD -HDD NC C1C . ADD -HDD ND C1D . ADD -HDD C3D CAD . ADD +HDD O2D n/a CGD START +HDD CGD O2D O1D . +HDD CBD CGD CAD . +HDD HBD1 CBD . . +HDD HBD2 CBD . . +HDD CAD CBD HAD1 . +HDD HAD2 CAD . . +HDD HAD1 CAD . . +HDD O1D CGD C3D . +HDD C3D O1D C4D . +HDD C2D C3D C1D . +HDD OND C2D HND . +HDD HND OND . . +HDD CMD C2D HMD1 . +HDD HMD3 CMD . . +HDD HMD2 CMD . . +HDD HMD1 CMD . . +HDD C1D C2D CHD . +HDD CHD C1D HHD . +HDD HHD CHD . . +HDD C4D C3D ND . +HDD CHA C4D HHA . +HDD HHA CHA . . +HDD ND C4D FE . +HDD FE ND NA . +HDD NB FE C4B . +HDD C4B NB C3B . +HDD C3B C4B C2B . +HDD CAB C3B CBB . +HDD HAB CAB . . +HDD CBB CAB HBB1 . +HDD HBB2 CBB . . +HDD HBB1 CBB . . +HDD C2B C3B C1B . +HDD CMB C2B HMB1 . +HDD HMB3 CMB . . +HDD HMB2 CMB . . +HDD HMB1 CMB . . +HDD C1B C2B CHB . +HDD CHB C1B HHB . +HDD HHB CHB . . +HDD NC FE C4C . +HDD C4C NC C3C . +HDD C3C C4C C2C . +HDD CAC C3C CBC . +HDD HAC CAC . . +HDD CBC CAC HBC1 . +HDD HBC2 CBC . . +HDD HBC1 CBC . . +HDD C2C C3C C1C . +HDD CMC C2C HMC1 . +HDD HMC3 CMC . . +HDD HMC2 CMC . . +HDD HMC1 CMC . . +HDD C1C C2C CHC . +HDD CHC C1C HHC . +HDD HHC CHC . . +HDD NA FE C4A . +HDD C4A NA C3A . +HDD C3A C4A C2A . +HDD CMA C3A HMA1 . +HDD HMA3 CMA . . +HDD HMA2 CMA . . +HDD HMA1 CMA . . +HDD C2A C3A CAA . +HDD C1A C2A . . +HDD CAA C2A CBA . +HDD HAA1 CAA . . +HDD HAA2 CAA . . +HDD CBA CAA CGA . +HDD HBA1 CBA . . +HDD HBA2 CBA . . +HDD CGA CBA O2A . +HDD O1A CGA . . +HDD O2A CGA . END +HDD CHA C1A . ADD +HDD CHB C4A . ADD +HDD CHC C4B . ADD +HDD CHD C4C . ADD +HDD NA C1A . ADD +HDD NB C1B . ADD +HDD NC C1C . ADD +HDD ND C1D . ADD +HDD C3D CAD . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HDD CHA C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +HDD CHB C(C[5a]C[5a]N[5a])2(H) +HDD CHC C(C[5a]C[5a]N[5a])2(H) +HDD CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HDD NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HDD C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HDD C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDD C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDD C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDD CMA C(C[5a]C[5a]2)(H)3 +HDD CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HDD CBA C(CC[5a]HH)(COO)(H)2 +HDD CGA C(CCHH)(O)2 +HDD O1A O(CCO) +HDD O2A O(CCO) +HDD NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HDD C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HDD C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDD C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HDD C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDD CMB C(C[5a]C[5a]2)(H)3 +HDD CAB C(C[5a]C[5a]2)(CHH)(H) +HDD CBB C(CC[5a]H)(H)2 +HDD NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HDD C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HDD C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDD C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HDD C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HDD CMC C(C[5a]C[5a]2)(H)3 +HDD CAC C(C[5a]C[5a]2)(CHH)(H) +HDD CBC C(CC[5a]H)(H)2 +HDD ND N[5](C[5]C[5,5]C)(C[5]C[5]C){2|C<4>,2|O<2>} +HDD C1D C[5](C[5]C[5,5]CO)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|O<2>} +HDD C2D C[5](C[5,5]C[5]2O[5])(C[5]N[5]C)(CH3)(OH){1|C<4>,2|C<3>,2|H<1>} +HDD C3D C[5,5](C[5]C[5]CO)(C[5]C[5]HH)(C[5]N[5]C)(O[5]C[5]){1|C<3>,1|O<1>,2|H<1>} +HDD C4D C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CC[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +HDD CMD C(C[5]C[5,5]C[5]O)(H)3 +HDD CAD C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(H)2{1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>} +HDD CBD C[5](C[5]C[5,5]HH)(C[5]O[5]O)(H)2{1|C<3>,1|C<4>} +HDD CGD C[5](C[5]C[5]HH)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>} +HDD O1D O[5](C[5,5]C[5]3)(C[5]C[5]O){1|C<4>,1|N<2>,1|O<2>,2|C<3>,4|H<1>} +HDD O2D O(C[5]C[5]O[5]) +HDD OND O(C[5]C[5,5]C[5]C)(H) +HDD HHA H(CC[5a]C[5]) +HDD HHB H(CC[5a]2) +HDD HHC H(CC[5a]2) +HDD HHD H(CC[5a]C[5]) +HDD HMA1 H(CC[5a]HH) +HDD HMA2 H(CC[5a]HH) +HDD HMA3 H(CC[5a]HH) +HDD HAA1 H(CC[5a]CH) +HDD HAA2 H(CC[5a]CH) +HDD HBA1 H(CCCH) +HDD HBA2 H(CCCH) +HDD HMB1 H(CC[5a]HH) +HDD HMB2 H(CC[5a]HH) +HDD HMB3 H(CC[5a]HH) +HDD HAB H(CC[5a]C) +HDD HBB1 H(CCH) +HDD HBB2 H(CCH) +HDD HMC1 H(CC[5a]HH) +HDD HMC2 H(CC[5a]HH) +HDD HMC3 H(CC[5a]HH) +HDD HAC H(CC[5a]C) +HDD HBC1 H(CCH) +HDD HBC2 H(CCH) +HDD HMD1 H(CC[5]HH) +HDD HMD2 H(CC[5]HH) +HDD HMD3 H(CC[5]HH) +HDD HAD1 H(C[5]C[5,5]C[5]H) +HDD HAD2 H(C[5]C[5,5]C[5]H) +HDD HBD1 H(C[5]C[5]2H) +HDD HBD2 H(C[5]C[5]2H) +HDD HND H(OC[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HDD NA FE single 2.090 0.020 2.090 0.020 -HDD NB FE single 2.090 0.020 2.090 0.020 -HDD NC FE single 2.090 0.020 2.090 0.020 -HDD FE ND single 1.855 0.020 1.855 0.020 -HDD CHA C1A single 1.483 0.020 1.483 0.020 -HDD CHA C4D double 1.340 0.020 1.340 0.020 -HDD HHA CHA single 1.082 0.013 0.975 0.010 -HDD CHB C4A single 1.483 0.020 1.483 0.020 -HDD CHB C1B double 1.483 0.020 1.483 0.020 -HDD HHB CHB single 1.082 0.013 0.975 0.010 -HDD CHC C4B double 1.483 0.020 1.483 0.020 -HDD CHC C1C single 1.483 0.020 1.483 0.020 -HDD HHC CHC single 1.082 0.013 0.975 0.010 -HDD CHD C4C single 1.483 0.020 1.483 0.020 -HDD CHD C1D double 1.340 0.020 1.340 0.020 -HDD HHD CHD single 1.082 0.013 0.975 0.010 -HDD NA C1A single 1.337 0.020 1.337 0.020 -HDD C4A NA single 1.337 0.020 1.337 0.020 -HDD C1A C2A double 1.490 0.020 1.490 0.020 -HDD C2A C3A single 1.490 0.020 1.490 0.020 -HDD CAA C2A single 1.510 0.020 1.510 0.020 -HDD C3A C4A double 1.490 0.020 1.490 0.020 -HDD CMA C3A single 1.506 0.020 1.506 0.020 -HDD HMA1 CMA single 1.089 0.010 0.989 0.005 -HDD HMA2 CMA single 1.089 0.010 0.989 0.005 -HDD HMA3 CMA single 1.089 0.010 0.989 0.005 -HDD CBA CAA single 1.524 0.020 1.524 0.020 -HDD HAA1 CAA single 1.089 0.010 0.989 0.005 -HDD HAA2 CAA single 1.089 0.010 0.989 0.005 -HDD CGA CBA single 1.510 0.020 1.510 0.020 -HDD HBA1 CBA single 1.089 0.010 0.989 0.005 -HDD HBA2 CBA single 1.089 0.010 0.989 0.005 -HDD O1A CGA deloc 1.250 0.020 1.250 0.020 -HDD O2A CGA deloc 1.250 0.020 1.250 0.020 -HDD NB C1B single 1.337 0.020 1.337 0.020 -HDD C4B NB single 1.337 0.020 1.337 0.020 -HDD C1B C2B single 1.490 0.020 1.490 0.020 -HDD C2B C3B double 1.490 0.020 1.490 0.020 -HDD CMB C2B single 1.506 0.020 1.506 0.020 -HDD C3B C4B single 1.490 0.020 1.490 0.020 -HDD CAB C3B single 1.483 0.020 1.483 0.020 -HDD HMB1 CMB single 1.089 0.010 0.989 0.005 -HDD HMB2 CMB single 1.089 0.010 0.989 0.005 -HDD HMB3 CMB single 1.089 0.010 0.989 0.005 -HDD CBB CAB double 1.320 0.020 1.320 0.020 -HDD HAB CAB single 1.082 0.013 0.975 0.010 -HDD HBB1 CBB single 1.082 0.013 0.975 0.010 -HDD HBB2 CBB single 1.082 0.013 0.975 0.010 -HDD NC C1C single 1.337 0.020 1.337 0.020 -HDD C4C NC single 1.337 0.020 1.337 0.020 -HDD C1C C2C double 1.490 0.020 1.490 0.020 -HDD C2C C3C single 1.490 0.020 1.490 0.020 -HDD CMC C2C single 1.506 0.020 1.506 0.020 -HDD C3C C4C double 1.490 0.020 1.490 0.020 -HDD CAC C3C single 1.483 0.020 1.483 0.020 -HDD HMC1 CMC single 1.089 0.010 0.989 0.005 -HDD HMC2 CMC single 1.089 0.010 0.989 0.005 -HDD HMC3 CMC single 1.089 0.010 0.989 0.005 -HDD CBC CAC double 1.320 0.020 1.320 0.020 -HDD HAC CAC single 1.082 0.013 0.975 0.010 -HDD HBC1 CBC single 1.082 0.013 0.975 0.010 -HDD HBC2 CBC single 1.082 0.013 0.975 0.010 -HDD ND C1D single 1.330 0.020 1.330 0.020 -HDD ND C4D single 1.330 0.020 1.330 0.020 -HDD C1D C2D single 1.507 0.020 1.507 0.020 -HDD C2D C3D single 1.524 0.020 1.524 0.020 -HDD CMD C2D single 1.524 0.020 1.524 0.020 -HDD OND C2D single 1.432 0.020 1.432 0.020 -HDD C4D C3D single 1.507 0.020 1.507 0.020 -HDD C3D CAD single 1.524 0.020 1.524 0.020 -HDD C3D O1D single 1.426 0.020 1.426 0.020 -HDD HMD1 CMD single 1.089 0.010 0.989 0.005 -HDD HMD2 CMD single 1.089 0.010 0.989 0.005 -HDD HMD3 CMD single 1.089 0.010 0.989 0.005 -HDD CAD CBD single 1.524 0.020 1.524 0.020 -HDD HAD1 CAD single 1.089 0.010 0.989 0.005 -HDD HAD2 CAD single 1.089 0.010 0.989 0.005 -HDD CBD CGD single 1.510 0.020 1.510 0.020 -HDD HBD1 CBD single 1.089 0.010 0.989 0.005 -HDD HBD2 CBD single 1.089 0.010 0.989 0.005 -HDD O1D CGD deloc 1.454 0.020 1.454 0.020 -HDD CGD O2D deloc 1.220 0.020 1.220 0.020 -HDD HND OND single 0.970 0.012 0.839 0.014 +HDD FE NA SING n 1.91 0.04 1.91 0.04 +HDD FE NB SING n 1.91 0.04 1.91 0.04 +HDD FE NC SING n 1.91 0.04 1.91 0.04 +HDD FE ND SING n 1.91 0.04 1.91 0.04 +HDD CHA C1A DOUBLE n 1.435 0.0190 1.435 0.0190 +HDD CHA C4D SINGLE n 1.385 0.0200 1.385 0.0200 +HDD CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HDD CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HDD CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HDD CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HDD CHD C4C SINGLE n 1.440 0.0200 1.440 0.0200 +HDD CHD C1D DOUBLE n 1.385 0.0200 1.385 0.0200 +HDD NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HDD NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HDD C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HDD C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HDD C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HDD C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HDD C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HDD CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HDD CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HDD CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HDD CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HDD NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HDD NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HDD C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HDD C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HDD C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HDD C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HDD C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HDD CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HDD NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HDD NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HDD C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HDD C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HDD C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HDD C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HDD C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HDD CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HDD ND C1D SINGLE n 1.357 0.0200 1.357 0.0200 +HDD ND C4D DOUBLE n 1.357 0.0200 1.357 0.0200 +HDD C1D C2D SINGLE n 1.522 0.0199 1.522 0.0199 +HDD C2D C3D SINGLE n 1.554 0.0200 1.554 0.0200 +HDD C2D CMD SINGLE n 1.520 0.0103 1.520 0.0103 +HDD C2D OND SINGLE n 1.422 0.0158 1.422 0.0158 +HDD C3D C4D SINGLE n 1.520 0.0111 1.520 0.0111 +HDD C3D CAD SINGLE n 1.514 0.0100 1.514 0.0100 +HDD C3D O1D SINGLE n 1.462 0.0200 1.462 0.0200 +HDD CAD CBD SINGLE n 1.520 0.0111 1.520 0.0111 +HDD CBD CGD SINGLE n 1.498 0.0109 1.498 0.0109 +HDD CGD O1D SINGLE n 1.358 0.0100 1.358 0.0100 +HDD CGD O2D DOUBLE n 1.203 0.0100 1.203 0.0100 +HDD CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +HDD CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HDD CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HDD CHD HHD SINGLE n 1.085 0.0150 0.944 0.0100 +HDD CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HDD CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HDD CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HDD CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HDD CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HDD CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HDD CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HDD CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HDD CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HDD CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HDD CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HDD CMD HMD1 SINGLE n 1.092 0.0100 0.975 0.0120 +HDD CMD HMD2 SINGLE n 1.092 0.0100 0.975 0.0120 +HDD CMD HMD3 SINGLE n 1.092 0.0100 0.975 0.0120 +HDD CAD HAD1 SINGLE n 1.092 0.0100 0.976 0.0107 +HDD CAD HAD2 SINGLE n 1.092 0.0100 0.976 0.0107 +HDD CBD HBD1 SINGLE n 1.092 0.0100 0.981 0.0103 +HDD CBD HBD2 SINGLE n 1.092 0.0100 0.981 0.0103 +HDD OND HND SINGLE n 0.972 0.0180 0.833 0.0200 loop_ _chem_comp_angle.comp_id @@ -286,158 +368,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HDD O2D CGD CBD 120.500 3.000 -HDD O2D CGD O1D 119.000 3.000 -HDD CBD CGD O1D 120.000 3.000 -HDD CGD CBD HBD1 109.470 3.000 -HDD CGD CBD HBD2 109.470 3.000 -HDD CGD CBD CAD 109.470 3.000 -HDD HBD1 CBD HBD2 107.900 3.000 -HDD HBD1 CBD CAD 109.470 3.000 -HDD HBD2 CBD CAD 109.470 3.000 -HDD CBD CAD HAD2 109.470 3.000 -HDD CBD CAD HAD1 109.470 3.000 -HDD CBD CAD C3D 111.000 3.000 -HDD HAD2 CAD HAD1 107.900 3.000 -HDD HAD2 CAD C3D 109.470 3.000 -HDD HAD1 CAD C3D 109.470 3.000 -HDD CGD O1D C3D 120.000 3.000 -HDD O1D C3D C2D 109.470 3.000 -HDD O1D C3D C4D 109.470 3.000 -HDD O1D C3D CAD 109.470 3.000 -HDD C2D C3D C4D 111.000 3.000 -HDD C2D C3D CAD 111.000 3.000 -HDD C4D C3D CAD 109.470 3.000 -HDD C3D C2D OND 109.470 3.000 -HDD C3D C2D CMD 111.000 3.000 -HDD C3D C2D C1D 111.000 3.000 -HDD OND C2D CMD 109.470 3.000 -HDD OND C2D C1D 109.470 3.000 -HDD CMD C2D C1D 109.470 3.000 -HDD C2D OND HND 109.470 3.000 -HDD C2D CMD HMD3 109.470 3.000 -HDD C2D CMD HMD2 109.470 3.000 -HDD C2D CMD HMD1 109.470 3.000 -HDD HMD3 CMD HMD2 109.470 3.000 -HDD HMD3 CMD HMD1 109.470 3.000 -HDD HMD2 CMD HMD1 109.470 3.000 -HDD C2D C1D CHD 120.000 3.000 -HDD C2D C1D ND 116.500 3.000 -HDD CHD C1D ND 116.500 3.000 -HDD C1D CHD HHD 120.000 3.000 -HDD C1D CHD C4C 120.000 3.000 -HDD HHD CHD C4C 120.000 3.000 -HDD C3D C4D CHA 120.000 3.000 -HDD C3D C4D ND 116.500 3.000 -HDD CHA C4D ND 116.500 3.000 -HDD C4D CHA HHA 120.000 3.000 -HDD C4D CHA C1A 120.000 3.000 -HDD HHA CHA C1A 120.000 3.000 -HDD C4D ND FE 120.000 3.000 -HDD C4D ND C1D 120.000 3.000 -HDD FE ND C1D 120.000 3.000 -HDD ND FE NB 180.000 3.000 -HDD ND FE NC 90.000 3.000 -HDD ND FE NA 90.000 3.000 -HDD NB FE NC 90.000 3.000 -HDD NB FE NA 90.000 3.000 -HDD NC FE NA 144.000 3.000 -HDD FE NB C4B 126.000 3.000 -HDD FE NB C1B 126.000 3.000 -HDD C4B NB C1B 108.000 3.000 -HDD NB C4B C3B 108.000 3.000 -HDD NB C4B CHC 108.000 3.000 -HDD C3B C4B CHC 117.000 3.000 -HDD C4B C3B CAB 117.000 3.000 -HDD C4B C3B C2B 108.000 3.000 -HDD CAB C3B C2B 117.000 3.000 -HDD C3B CAB HAB 120.000 3.000 -HDD C3B CAB CBB 120.000 3.000 -HDD HAB CAB CBB 120.000 3.000 -HDD CAB CBB HBB2 120.000 3.000 -HDD CAB CBB HBB1 120.000 3.000 -HDD HBB2 CBB HBB1 120.000 3.000 -HDD C3B C2B CMB 126.000 3.000 -HDD C3B C2B C1B 108.000 3.000 -HDD CMB C2B C1B 126.000 3.000 -HDD C2B CMB HMB3 109.470 3.000 -HDD C2B CMB HMB2 109.470 3.000 -HDD C2B CMB HMB1 109.470 3.000 -HDD HMB3 CMB HMB2 109.470 3.000 -HDD HMB3 CMB HMB1 109.470 3.000 -HDD HMB2 CMB HMB1 109.470 3.000 -HDD C2B C1B CHB 117.000 3.000 -HDD C2B C1B NB 108.000 3.000 -HDD CHB C1B NB 108.000 3.000 -HDD C1B CHB HHB 120.000 3.000 -HDD C1B CHB C4A 120.000 3.000 -HDD HHB CHB C4A 120.000 3.000 -HDD FE NC C4C 126.000 3.000 -HDD FE NC C1C 126.000 3.000 -HDD C4C NC C1C 108.000 3.000 -HDD NC C4C C3C 108.000 3.000 -HDD NC C4C CHD 108.000 3.000 -HDD C3C C4C CHD 117.000 3.000 -HDD C4C C3C CAC 117.000 3.000 -HDD C4C C3C C2C 108.000 3.000 -HDD CAC C3C C2C 117.000 3.000 -HDD C3C CAC HAC 120.000 3.000 -HDD C3C CAC CBC 120.000 3.000 -HDD HAC CAC CBC 120.000 3.000 -HDD CAC CBC HBC2 120.000 3.000 -HDD CAC CBC HBC1 120.000 3.000 -HDD HBC2 CBC HBC1 120.000 3.000 -HDD C3C C2C CMC 126.000 3.000 -HDD C3C C2C C1C 108.000 3.000 -HDD CMC C2C C1C 126.000 3.000 -HDD C2C CMC HMC3 109.470 3.000 -HDD C2C CMC HMC2 109.470 3.000 -HDD C2C CMC HMC1 109.470 3.000 -HDD HMC3 CMC HMC2 109.470 3.000 -HDD HMC3 CMC HMC1 109.470 3.000 -HDD HMC2 CMC HMC1 109.470 3.000 -HDD C2C C1C CHC 117.000 3.000 -HDD C2C C1C NC 108.000 3.000 -HDD CHC C1C NC 108.000 3.000 -HDD C1C CHC HHC 120.000 3.000 -HDD C1C CHC C4B 120.000 3.000 -HDD HHC CHC C4B 120.000 3.000 -HDD FE NA C4A 126.000 3.000 -HDD FE NA C1A 126.000 3.000 -HDD C4A NA C1A 108.000 3.000 -HDD NA C4A C3A 108.000 3.000 -HDD NA C4A CHB 108.000 3.000 -HDD C3A C4A CHB 117.000 3.000 -HDD C4A C3A CMA 126.000 3.000 -HDD C4A C3A C2A 108.000 3.000 -HDD CMA C3A C2A 126.000 3.000 -HDD C3A CMA HMA3 109.470 3.000 -HDD C3A CMA HMA2 109.470 3.000 -HDD C3A CMA HMA1 109.470 3.000 -HDD HMA3 CMA HMA2 109.470 3.000 -HDD HMA3 CMA HMA1 109.470 3.000 -HDD HMA2 CMA HMA1 109.470 3.000 -HDD C3A C2A C1A 108.000 3.000 -HDD C3A C2A CAA 126.000 3.000 -HDD C1A C2A CAA 126.000 3.000 -HDD C2A C1A CHA 117.000 3.000 -HDD C2A C1A NA 108.000 3.000 -HDD CHA C1A NA 108.000 3.000 -HDD C2A CAA HAA1 109.470 3.000 -HDD C2A CAA HAA2 109.470 3.000 -HDD C2A CAA CBA 109.470 3.000 -HDD HAA1 CAA HAA2 107.900 3.000 -HDD HAA1 CAA CBA 109.470 3.000 -HDD HAA2 CAA CBA 109.470 3.000 -HDD CAA CBA HBA1 109.470 3.000 -HDD CAA CBA HBA2 109.470 3.000 -HDD CAA CBA CGA 109.470 3.000 -HDD HBA1 CBA HBA2 107.900 3.000 -HDD HBA1 CBA CGA 109.470 3.000 -HDD HBA2 CBA CGA 109.470 3.000 -HDD CBA CGA O1A 118.500 3.000 -HDD CBA CGA O2A 118.500 3.000 -HDD O1A CGA O2A 123.000 3.000 +HDD C1A CHA C4D 125.934 3.00 +HDD C1A CHA HHA 116.653 3.00 +HDD C4D CHA HHA 117.413 2.75 +HDD C4A CHB C1B 124.237 3.00 +HDD C4A CHB HHB 117.882 3.00 +HDD C1B CHB HHB 117.882 3.00 +HDD C4B CHC C1C 124.237 3.00 +HDD C4B CHC HHC 117.882 3.00 +HDD C1C CHC HHC 117.882 3.00 +HDD C4C CHD C1D 126.181 3.00 +HDD C4C CHD HHD 116.900 3.00 +HDD C1D CHD HHD 116.920 1.50 +HDD C1A NA C4A 105.249 3.00 +HDD CHA C1A NA 122.751 3.00 +HDD CHA C1A C2A 128.506 3.00 +HDD NA C1A C2A 108.743 1.50 +HDD C1A C2A C3A 108.632 3.00 +HDD C1A C2A CAA 125.377 3.00 +HDD C3A C2A CAA 125.990 1.50 +HDD C2A C3A C4A 108.632 3.00 +HDD C2A C3A CMA 124.744 3.00 +HDD C4A C3A CMA 126.624 1.50 +HDD CHB C4A NA 122.751 3.00 +HDD CHB C4A C3A 128.506 3.00 +HDD NA C4A C3A 108.743 1.50 +HDD C3A CMA HMA1 109.572 1.50 +HDD C3A CMA HMA2 109.572 1.50 +HDD C3A CMA HMA3 109.572 1.50 +HDD HMA1 CMA HMA2 109.322 1.87 +HDD HMA1 CMA HMA3 109.322 1.87 +HDD HMA2 CMA HMA3 109.322 1.87 +HDD C2A CAA CBA 113.932 3.00 +HDD C2A CAA HAA1 109.001 1.50 +HDD C2A CAA HAA2 109.001 1.50 +HDD CBA CAA HAA1 108.631 1.50 +HDD CBA CAA HAA2 108.631 1.50 +HDD HAA1 CAA HAA2 107.419 2.31 +HDD CAA CBA CGA 114.716 3.00 +HDD CAA CBA HBA1 108.790 1.50 +HDD CAA CBA HBA2 108.790 1.50 +HDD CGA CBA HBA1 108.586 1.50 +HDD CGA CBA HBA2 108.586 1.50 +HDD HBA1 CBA HBA2 107.505 1.50 +HDD CBA CGA O1A 117.968 3.00 +HDD CBA CGA O2A 117.968 3.00 +HDD O1A CGA O2A 124.063 1.82 +HDD C1B NB C4B 105.796 3.00 +HDD CHB C1B NB 122.477 3.00 +HDD CHB C1B C2B 128.232 3.00 +HDD NB C1B C2B 109.291 1.50 +HDD C1B C2B C3B 108.186 3.00 +HDD C1B C2B CMB 126.778 1.50 +HDD C3B C2B CMB 125.036 3.00 +HDD C2B C3B C4B 107.432 3.00 +HDD C2B C3B CAB 125.770 3.00 +HDD C4B C3B CAB 126.798 3.00 +HDD CHC C4B NB 121.757 3.00 +HDD CHC C4B C3B 128.949 3.00 +HDD NB C4B C3B 109.294 2.29 +HDD C2B CMB HMB1 109.572 1.50 +HDD C2B CMB HMB2 109.572 1.50 +HDD C2B CMB HMB3 109.572 1.50 +HDD HMB1 CMB HMB2 109.322 1.87 +HDD HMB1 CMB HMB3 109.322 1.87 +HDD HMB2 CMB HMB3 109.322 1.87 +HDD C3B CAB CBB 127.109 3.00 +HDD C3B CAB HAB 116.019 1.61 +HDD CBB CAB HAB 116.872 2.59 +HDD CAB CBB HBB1 119.970 1.50 +HDD CAB CBB HBB2 119.970 1.50 +HDD HBB1 CBB HBB2 120.061 1.50 +HDD C1C NC C4C 105.796 3.00 +HDD CHC C1C NC 122.477 3.00 +HDD CHC C1C C2C 128.232 3.00 +HDD NC C1C C2C 109.291 1.50 +HDD C1C C2C C3C 108.186 3.00 +HDD C1C C2C CMC 126.778 1.50 +HDD C3C C2C CMC 125.036 3.00 +HDD C2C C3C C4C 107.432 3.00 +HDD C2C C3C CAC 125.770 3.00 +HDD C4C C3C CAC 126.798 3.00 +HDD CHD C4C NC 121.757 3.00 +HDD CHD C4C C3C 128.949 3.00 +HDD NC C4C C3C 109.294 2.29 +HDD C2C CMC HMC1 109.572 1.50 +HDD C2C CMC HMC2 109.572 1.50 +HDD C2C CMC HMC3 109.572 1.50 +HDD HMC1 CMC HMC2 109.322 1.87 +HDD HMC1 CMC HMC3 109.322 1.87 +HDD HMC2 CMC HMC3 109.322 1.87 +HDD C3C CAC CBC 127.109 3.00 +HDD C3C CAC HAC 116.019 1.61 +HDD CBC CAC HAC 116.872 2.59 +HDD CAC CBC HBC1 119.970 1.50 +HDD CAC CBC HBC2 119.970 1.50 +HDD HBC1 CBC HBC2 120.061 1.50 +HDD C1D ND C4D 108.742 1.50 +HDD CHD C1D ND 123.366 2.02 +HDD CHD C1D C2D 124.431 3.00 +HDD ND C1D C2D 112.202 2.95 +HDD C1D C2D C3D 103.456 3.00 +HDD C1D C2D CMD 111.549 3.00 +HDD C1D C2D OND 110.251 3.00 +HDD C3D C2D CMD 114.165 3.00 +HDD C3D C2D OND 110.823 3.00 +HDD CMD C2D OND 109.876 3.00 +HDD C2D C3D C4D 102.606 3.00 +HDD C2D C3D CAD 116.206 3.00 +HDD C2D C3D O1D 110.119 3.00 +HDD C4D C3D CAD 116.876 2.68 +HDD C4D C3D O1D 108.610 3.00 +HDD CAD C3D O1D 104.678 1.73 +HDD CHA C4D ND 122.383 3.00 +HDD CHA C4D C3D 124.398 3.00 +HDD ND C4D C3D 113.219 3.00 +HDD C2D CMD HMD1 109.432 1.50 +HDD C2D CMD HMD2 109.432 1.50 +HDD C2D CMD HMD3 109.432 1.50 +HDD HMD1 CMD HMD2 109.486 1.50 +HDD HMD1 CMD HMD3 109.486 1.50 +HDD HMD2 CMD HMD3 109.486 1.50 +HDD C3D CAD CBD 103.864 3.00 +HDD C3D CAD HAD1 110.792 1.50 +HDD C3D CAD HAD2 110.792 1.50 +HDD CBD CAD HAD1 110.894 1.50 +HDD CBD CAD HAD2 110.894 1.50 +HDD HAD1 CAD HAD2 109.120 1.50 +HDD CAD CBD CGD 104.322 1.50 +HDD CAD CBD HBD1 110.957 1.50 +HDD CAD CBD HBD2 110.957 1.50 +HDD CGD CBD HBD1 110.765 1.50 +HDD CGD CBD HBD2 110.765 1.50 +HDD HBD1 CBD HBD2 108.933 1.50 +HDD CBD CGD O1D 109.991 1.50 +HDD CBD CGD O2D 129.036 1.50 +HDD O1D CGD O2D 120.972 1.50 +HDD C3D O1D CGD 110.837 1.50 +HDD C2D OND HND 108.983 3.00 +HDD ND FE NC 90.0 5.0 +HDD ND FE NB 180.0 5.0 +HDD ND FE NA 90.0 5.0 +HDD NC FE NB 90.0 5.0 +HDD NC FE NA 180.0 5.0 +HDD NB FE NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -449,55 +523,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HDD var_1 O2D CGD CBD CAD 180.000 20.000 3 -HDD var_2 CGD CBD CAD C3D 0.000 20.000 3 -HDD var_3 O2D CGD O1D C3D 180.000 20.000 1 -HDD var_4 CGD O1D C3D C4D -120.000 20.000 1 -HDD var_5 O1D C3D CAD CBD 0.000 20.000 1 -HDD var_6 O1D C3D C2D C1D 90.000 20.000 1 -HDD var_7 C3D C2D OND HND 171.935 20.000 1 -HDD var_8 C3D C2D CMD HMD1 -43.459 20.000 1 -HDD var_9 C3D C2D C1D CHD -150.000 20.000 1 -HDD var_10 C2D C1D CHD C4C 180.000 20.000 1 -HDD var_11 C1D CHD C4C NC 30.000 20.000 1 -HDD var_12 O1D C3D C4D ND -120.000 20.000 1 -HDD var_13 C3D C4D CHA C1A 180.000 20.000 1 -HDD var_14 C4D CHA C1A C2A 180.000 20.000 1 -HDD CONST_1 C3D C4D ND FE 180.000 0.000 0 -HDD CONST_2 C4D ND C1D C2D -30.000 0.000 0 -HDD var_15 C1D ND FE NC 0.000 20.000 1 -HDD var_16 C4B NB FE NC 0.000 20.000 1 -HDD CONST_3 FE NB C1B C2B 150.000 0.000 0 -HDD CONST_4 FE NB C4B C3B -150.000 0.000 0 -HDD CONST_5 NB C4B C3B C2B 0.000 0.000 0 -HDD var_17 C4B C3B CAB CBB -6.105 20.000 1 -HDD CONST_6 C3B CAB CBB HBB1 173.777 0.000 0 -HDD CONST_7 C4B C3B C2B C1B 0.000 0.000 0 -HDD var_18 C3B C2B CMB HMB1 -89.928 20.000 1 -HDD CONST_8 C3B C2B C1B CHB -150.000 0.000 0 -HDD var_19 C2B C1B CHB C4A 180.000 20.000 1 -HDD var_20 C1B CHB C4A NA 30.000 20.000 1 -HDD var_21 C4C NC FE ND 0.000 20.000 1 -HDD CONST_9 FE NC C1C C2C -150.000 0.000 0 -HDD CONST_10 FE NC C4C C3C 150.000 0.000 0 -HDD CONST_11 NC C4C C3C C2C 0.000 0.000 0 -HDD var_22 C4C C3C CAC CBC 130.127 20.000 1 -HDD CONST_12 C3C CAC CBC HBC1 0.020 0.000 0 -HDD CONST_13 C4C C3C C2C C1C 0.000 0.000 0 -HDD var_23 C3C C2C CMC HMC1 -85.409 20.000 1 -HDD CONST_14 C3C C2C C1C CHC 150.000 0.000 0 -HDD var_24 C2C C1C CHC C4B 180.000 20.000 1 -HDD var_25 C1C CHC C4B NB -30.000 20.000 1 -HDD var_26 C1A NA FE ND 0.000 20.000 1 -HDD CONST_15 FE NA C1A C2A -150.000 0.000 0 -HDD CONST_16 FE NA C4A C3A 150.000 0.000 0 -HDD CONST_17 NA C4A C3A C2A 0.000 0.000 0 -HDD var_27 C4A C3A CMA HMA1 -86.352 20.000 1 -HDD CONST_18 C4A C3A C2A CAA 180.000 0.000 0 -HDD CONST_19 C3A C2A C1A CHA 180.000 0.000 0 -HDD var_28 C3A C2A CAA CBA 89.987 20.000 2 -HDD var_29 C2A CAA CBA CGA -179.981 20.000 3 -HDD var_30 CAA CBA CGA O2A -179.994 20.000 3 +HDD sp2_sp2_51 C3D C4D CHA C1A 180.000 5.0 2 +HDD sp2_sp2_54 ND C4D CHA HHA 180.000 5.0 2 +HDD sp2_sp2_47 C2A C1A CHA C4D 180.000 5.0 2 +HDD sp2_sp2_50 NA C1A CHA HHA 180.000 5.0 2 +HDD sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 +HDD sp2_sp3_32 O1A CGA CBA CAA 120.000 20.0 6 +HDD const_15 C2B C1B NB C4B 0.000 0.0 1 +HDD const_81 C3B C4B NB C1B 0.000 0.0 1 +HDD const_17 NB C1B C2B C3B 0.000 0.0 1 +HDD const_20 CHB C1B C2B CMB 0.000 0.0 1 +HDD const_21 C1B C2B C3B C4B 0.000 0.0 1 +HDD const_24 CMB C2B C3B CAB 0.000 0.0 1 +HDD sp2_sp3_37 C1B C2B CMB HMB1 150.000 20.0 6 +HDD const_25 C2B C3B C4B NB 0.000 0.0 1 +HDD const_28 CAB C3B C4B CHC 0.000 0.0 1 +HDD sp2_sp2_83 C2B C3B CAB CBB 180.000 5.0 2 +HDD sp2_sp2_86 C4B C3B CAB HAB 180.000 5.0 2 +HDD sp2_sp2_59 C2B C1B CHB C4A 180.000 5.0 2 +HDD sp2_sp2_62 NB C1B CHB HHB 180.000 5.0 2 +HDD sp2_sp2_55 C3A C4A CHB C1B 180.000 5.0 2 +HDD sp2_sp2_58 NA C4A CHB HHB 180.000 5.0 2 +HDD sp2_sp2_87 C3B CAB CBB HBB1 180.000 5.0 2 +HDD sp2_sp2_90 HAB CAB CBB HBB2 180.000 5.0 2 +HDD const_29 C2C C1C NC C4C 0.000 0.0 1 +HDD const_91 C3C C4C NC C1C 0.000 0.0 1 +HDD const_31 NC C1C C2C C3C 0.000 0.0 1 +HDD const_34 CHC C1C C2C CMC 0.000 0.0 1 +HDD const_35 C1C C2C C3C C4C 0.000 0.0 1 +HDD const_38 CMC C2C C3C CAC 0.000 0.0 1 +HDD sp2_sp3_43 C1C C2C CMC HMC1 150.000 20.0 6 +HDD const_39 C2C C3C C4C NC 0.000 0.0 1 +HDD const_42 CAC C3C C4C CHD 0.000 0.0 1 +HDD sp2_sp2_93 C2C C3C CAC CBC 180.000 5.0 2 +HDD sp2_sp2_96 C4C C3C CAC HAC 180.000 5.0 2 +HDD sp2_sp2_97 C3C CAC CBC HBC1 180.000 5.0 2 +HDD sp2_sp2_100 HAC CAC CBC HBC2 180.000 5.0 2 +HDD sp2_sp2_63 C3B C4B CHC C1C 180.000 5.0 2 +HDD sp2_sp2_66 NB C4B CHC HHC 180.000 5.0 2 +HDD sp2_sp2_67 C2C C1C CHC C4B 180.000 5.0 2 +HDD sp2_sp2_70 NC C1C CHC HHC 180.000 5.0 2 +HDD sp2_sp2_43 C2D C1D ND C4D 0.000 5.0 1 +HDD sp2_sp2_101 C3D C4D ND C1D 0.000 5.0 1 +HDD sp2_sp3_5 CHD C1D C2D CMD -60.000 20.0 6 +HDD sp3_sp3_4 CMD C2D C3D C4D -60.000 10.0 3 +HDD sp3_sp3_43 OND C2D CMD HMD1 -60.000 10.0 3 +HDD sp3_sp3_48 CMD C2D OND HND -60.000 10.0 3 +HDD sp2_sp3_10 CHA C4D C3D C2D 180.000 20.0 6 +HDD sp3_sp3_13 C2D C3D CAD CBD -60.000 10.0 3 +HDD sp3_sp3_50 C2D C3D O1D CGD 180.000 20.0 3 +HDD sp3_sp3_19 C3D CAD CBD CGD -60.000 10.0 3 +HDD sp2_sp3_16 O2D CGD CBD CAD 180.000 20.0 6 +HDD sp2_sp2_45 CBD CGD O1D C3D 0.000 5.0 1 +HDD sp2_sp2_71 C3C C4C CHD C1D 180.000 5.0 2 +HDD sp2_sp2_74 NC C4C CHD HHD 180.000 5.0 2 +HDD sp2_sp2_75 C2D C1D CHD C4C 180.000 5.0 2 +HDD sp2_sp2_78 ND C1D CHD HHD 180.000 5.0 2 +HDD const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HDD const_79 C3A C4A NA C1A 0.000 0.0 1 +HDD const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HDD const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HDD sp2_sp3_20 C1A C2A CAA CBA -90.000 20.0 6 +HDD const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HDD const_10 CAA C2A C3A CMA 0.000 0.0 1 +HDD const_11 C2A C3A C4A NA 0.000 0.0 1 +HDD const_14 CMA C3A C4A CHB 0.000 0.0 1 +HDD sp2_sp3_25 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -507,105 +598,134 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HDD chir_01 C2D C1D C3D CMD positiv . . . . . -HDD chir_02 C3D C2D C4D CAD positiv . . . . . -HDD chir_03 FE ND NB NC cross5 . . NA . . +HDD chir_1 C2D OND C3D C1D positive +HDD chir_2 C3D O1D C2D C4D negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HDD plan-1 CHA 0.020 -HDD plan-1 C1A 0.020 -HDD plan-1 C4D 0.020 -HDD plan-1 HHA 0.020 -HDD plan-2 CHB 0.020 -HDD plan-2 C4A 0.020 -HDD plan-2 C1B 0.020 -HDD plan-2 HHB 0.020 -HDD plan-3 CHC 0.020 -HDD plan-3 C4B 0.020 -HDD plan-3 C1C 0.020 -HDD plan-3 HHC 0.020 -HDD plan-4 CHD 0.020 -HDD plan-4 C4C 0.020 -HDD plan-4 C1D 0.020 -HDD plan-4 HHD 0.020 -HDD plan-5 NA 0.020 -HDD plan-5 FE 0.020 -HDD plan-5 C1A 0.020 -HDD plan-5 C4A 0.020 -HDD plan-5 C2A 0.020 -HDD plan-5 C3A 0.020 -HDD plan-5 CHA 0.020 -HDD plan-5 CAA 0.020 -HDD plan-5 CMA 0.020 -HDD plan-5 CHB 0.020 -HDD plan-5 HHA 0.020 -HDD plan-5 HHB 0.020 -HDD plan-6 CGA 0.020 -HDD plan-6 CBA 0.020 -HDD plan-6 O1A 0.020 -HDD plan-6 O2A 0.020 -HDD plan-7 NB 0.020 -HDD plan-7 FE 0.020 -HDD plan-7 C1B 0.020 -HDD plan-7 C4B 0.020 -HDD plan-7 C2B 0.020 -HDD plan-7 C3B 0.020 -HDD plan-7 CHB 0.020 -HDD plan-7 CMB 0.020 -HDD plan-7 CAB 0.020 -HDD plan-7 CHC 0.020 -HDD plan-7 HHB 0.020 -HDD plan-7 HAB 0.020 -HDD plan-7 HHC 0.020 -HDD plan-8 CAB 0.020 -HDD plan-8 C3B 0.020 -HDD plan-8 CBB 0.020 -HDD plan-8 HAB 0.020 -HDD plan-8 HBB1 0.020 -HDD plan-8 HBB2 0.020 -HDD plan-9 NC 0.020 -HDD plan-9 FE 0.020 -HDD plan-9 C1C 0.020 -HDD plan-9 C4C 0.020 -HDD plan-9 C2C 0.020 -HDD plan-9 C3C 0.020 -HDD plan-9 CHC 0.020 -HDD plan-9 CMC 0.020 -HDD plan-9 CAC 0.020 -HDD plan-9 CHD 0.020 -HDD plan-9 HHC 0.020 -HDD plan-9 HAC 0.020 -HDD plan-9 HHD 0.020 -HDD plan-10 CAC 0.020 -HDD plan-10 C3C 0.020 -HDD plan-10 CBC 0.020 -HDD plan-10 HAC 0.020 -HDD plan-10 HBC1 0.020 -HDD plan-10 HBC2 0.020 -HDD plan-11 ND 0.020 -HDD plan-11 FE 0.020 -HDD plan-11 C1D 0.020 -HDD plan-11 C4D 0.020 -HDD plan-12 C1D 0.020 -HDD plan-12 CHD 0.020 -HDD plan-12 ND 0.020 -HDD plan-12 C2D 0.020 -HDD plan-12 HHD 0.020 -HDD plan-13 C4D 0.020 -HDD plan-13 CHA 0.020 -HDD plan-13 ND 0.020 -HDD plan-13 C3D 0.020 -HDD plan-13 HHA 0.020 -HDD plan-14 CGD 0.020 -HDD plan-14 CBD 0.020 -HDD plan-14 O1D 0.020 -HDD plan-14 O2D 0.020 +HDD plan-1 C1B 0.020 +HDD plan-1 C2B 0.020 +HDD plan-1 C3B 0.020 +HDD plan-1 C4B 0.020 +HDD plan-1 CAB 0.020 +HDD plan-1 CHB 0.020 +HDD plan-1 CHC 0.020 +HDD plan-1 CMB 0.020 +HDD plan-1 NB 0.020 +HDD plan-2 C1C 0.020 +HDD plan-2 C2C 0.020 +HDD plan-2 C3C 0.020 +HDD plan-2 C4C 0.020 +HDD plan-2 CAC 0.020 +HDD plan-2 CHC 0.020 +HDD plan-2 CHD 0.020 +HDD plan-2 CMC 0.020 +HDD plan-2 NC 0.020 +HDD plan-3 C1A 0.020 +HDD plan-3 C2A 0.020 +HDD plan-3 C3A 0.020 +HDD plan-3 C4A 0.020 +HDD plan-3 CAA 0.020 +HDD plan-3 CHA 0.020 +HDD plan-3 CHB 0.020 +HDD plan-3 CMA 0.020 +HDD plan-3 NA 0.020 +HDD plan-4 C1A 0.020 +HDD plan-4 C4D 0.020 +HDD plan-4 CHA 0.020 +HDD plan-4 HHA 0.020 +HDD plan-5 C1B 0.020 +HDD plan-5 C4A 0.020 +HDD plan-5 CHB 0.020 +HDD plan-5 HHB 0.020 +HDD plan-6 C1C 0.020 +HDD plan-6 C4B 0.020 +HDD plan-6 CHC 0.020 +HDD plan-6 HHC 0.020 +HDD plan-7 C1D 0.020 +HDD plan-7 C4C 0.020 +HDD plan-7 CHD 0.020 +HDD plan-7 HHD 0.020 +HDD plan-8 CBA 0.020 +HDD plan-8 CGA 0.020 +HDD plan-8 O1A 0.020 +HDD plan-8 O2A 0.020 +HDD plan-9 C3B 0.020 +HDD plan-9 CAB 0.020 +HDD plan-9 CBB 0.020 +HDD plan-9 HAB 0.020 +HDD plan-10 CAB 0.020 +HDD plan-10 CBB 0.020 +HDD plan-10 HBB1 0.020 +HDD plan-10 HBB2 0.020 +HDD plan-11 C3C 0.020 +HDD plan-11 CAC 0.020 +HDD plan-11 CBC 0.020 +HDD plan-11 HAC 0.020 +HDD plan-12 CAC 0.020 +HDD plan-12 CBC 0.020 +HDD plan-12 HBC1 0.020 +HDD plan-12 HBC2 0.020 +HDD plan-13 C1D 0.020 +HDD plan-13 C2D 0.020 +HDD plan-13 CHD 0.020 +HDD plan-13 ND 0.020 +HDD plan-14 C3D 0.020 +HDD plan-14 C4D 0.020 +HDD plan-14 CHA 0.020 +HDD plan-14 ND 0.020 +HDD plan-15 CBD 0.020 +HDD plan-15 CGD 0.020 +HDD plan-15 O1D 0.020 +HDD plan-15 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HDD ring-1 NB YES +HDD ring-1 C1B YES +HDD ring-1 C2B YES +HDD ring-1 C3B YES +HDD ring-1 C4B YES +HDD ring-2 NC YES +HDD ring-2 C1C YES +HDD ring-2 C2C YES +HDD ring-2 C3C YES +HDD ring-2 C4C YES +HDD ring-3 ND NO +HDD ring-3 C1D NO +HDD ring-3 C2D NO +HDD ring-3 C3D NO +HDD ring-3 C4D NO +HDD ring-4 C3D NO +HDD ring-4 CAD NO +HDD ring-4 CBD NO +HDD ring-4 CGD NO +HDD ring-4 O1D NO +HDD ring-5 NA YES +HDD ring-5 C1A YES +HDD ring-5 C2A YES +HDD ring-5 C3A YES +HDD ring-5 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HDD acedrg 290 "dictionary generator" +HDD acedrg_database 12 "data source" +HDD rdkit 2019.09.1 "Chemoinformatics tool" +HDD servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HDD servalcat 0.4.62 'optimization tool' diff --git a/h/HDE.cif b/h/HDE.cif new file mode 100644 index 0000000000..eaba3219b8 --- /dev/null +++ b/h/HDE.cif @@ -0,0 +1,644 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HDE HDE "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S" NON-POLYMER 78 43 . + +data_comp_HDE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HDE FE FE FE FE 2.00 -1.476 5.118 -8.381 +HDE NA NA N NRD5 -1 -0.001 4.588 -6.989 +HDE NB NB N NRD5 -1 -2.838 3.841 -7.426 +HDE NC NC N NRD5 0 -2.971 5.707 -9.724 +HDE ND ND N NRD5 0 -0.154 6.489 -9.260 +HDE C1A C1A C CR5 0 1.224 5.171 -6.820 +HDE O1A O1A O O 0 1.475 5.264 -4.473 +HDE C1B C1B C CR5 0 -2.502 2.802 -6.620 +HDE C1C C1C C CR5 0 -4.302 5.481 -9.573 +HDE C1D C1D C CR5 0 -0.344 7.134 -10.441 +HDE O1D O1D O O 0 5.215 9.513 -7.600 +HDE C2A C2A C CT 0 1.966 4.540 -5.644 +HDE O2A O2A O O 0 2.063 7.084 -3.323 +HDE C2B C2B C CR5 0 -3.566 1.937 -6.532 +HDE C2C C2C C CR5 0 -4.996 6.290 -10.442 +HDE C2D C2D C CR5 0 0.816 7.789 -10.786 +HDE O2D O2D O OC -1 5.421 10.294 -9.653 +HDE C3A C3A C CT 0 1.349 3.097 -5.694 +HDE C3B C3B C CR5 0 -4.581 2.466 -7.283 +HDE C3C C3C C CR5 0 -4.074 7.011 -11.151 +HDE C3D C3D C CR5 0 1.737 7.526 -9.810 +HDE C4A C4A C CR5 0 -0.043 3.450 -6.236 +HDE C4B C4B C CR5 0 -4.125 3.660 -7.806 +HDE C4C C4C C CR5 0 -2.823 6.624 -10.709 +HDE C4D C4D C CR5 0 1.117 6.738 -8.862 +HDE CAA CAA C CH2 0 3.478 4.638 -5.492 +HDE CAB CAB C CH2 0 -5.951 1.871 -7.492 +HDE CAC CAC C CH2 0 -4.363 8.038 -12.218 +HDE CAD CAD C CH2 0 3.159 8.022 -9.755 +HDE CBA CBA C CH2 0 3.722 5.877 -4.646 +HDE CBB CBB C CH3 0 -6.967 2.344 -6.461 +HDE CBC CBC C CH3 0 -4.431 9.455 -11.665 +HDE CBD CBD C CH2 0 3.319 9.358 -9.035 +HDE CGA CGA C CR5 0 2.381 6.185 -4.057 +HDE CGD CGD C C 0 4.764 9.752 -8.740 +HDE CHA CHA C C1 0 1.682 6.194 -7.651 +HDE CHB CHB C C1 0 -1.192 2.690 -6.020 +HDE CHC CHC C C1 0 -4.809 4.545 -8.653 +HDE CHD CHD C C1 0 -1.573 7.114 -11.123 +HDE CMA CMA C CH3 0 1.968 2.061 -6.631 +HDE CMB CMB C CH3 0 -3.619 0.641 -5.763 +HDE CMC CMC C CH3 0 -6.492 6.375 -10.606 +HDE CMD CMD C CH3 0 1.058 8.623 -12.018 +HDE ONA ONA O OH1 0 1.342 2.574 -4.362 +HDE HAA HAA H H 0 3.907 4.726 -6.364 +HDE HAAA HAAA H H 0 3.835 3.848 -5.044 +HDE HAB HAB H H 0 -5.896 0.888 -7.458 +HDE HABA HABA H H 0 -6.276 2.113 -8.389 +HDE HAC HAC H H 0 -5.217 7.827 -12.661 +HDE HACA HACA H H 0 -3.661 7.999 -12.906 +HDE HAD HAD H H 0 3.517 8.109 -10.665 +HDE HADA HADA H H 0 3.719 7.354 -9.301 +HDE HBA HBA H H 0 4.041 6.623 -5.198 +HDE HBAA HBAA H H 0 4.381 5.697 -3.941 +HDE HBB HBB H H 0 -7.831 1.930 -6.641 +HDE HBBA HBBA H H 0 -7.056 3.314 -6.512 +HDE HBBB HBBB H H 0 -6.667 2.093 -5.568 +HDE HBC HBC H H 0 -4.627 10.079 -12.388 +HDE HBCA HBCA H H 0 -3.575 9.689 -11.260 +HDE HBCB HBCB H H 0 -5.133 9.510 -10.990 +HDE HBD HBD H H 0 2.825 9.321 -8.184 +HDE HBDA HBDA H H 0 2.908 10.065 -9.585 +HDE HHA HHA H H 0 2.522 6.552 -7.418 +HDE HHB HHB H H 0 -1.091 1.962 -5.431 +HDE HHC HHC H H 0 -5.749 4.438 -8.655 +HDE HHD HHD H H 0 -1.581 7.572 -11.951 +HDE HMA HMA H H 0 2.834 1.781 -6.284 +HDE HMAA HMAA H H 0 2.084 2.452 -7.517 +HDE HMAB HMAB H H 0 1.378 1.286 -6.693 +HDE HMB HMB H H 0 -4.492 0.533 -5.354 +HDE HMBA HMBA H H 0 -2.947 0.641 -5.064 +HDE HMBB HMBB H H 0 -3.453 -0.101 -6.367 +HDE HMC HMC H H 0 -6.758 7.297 -10.751 +HDE HMCA HMCA H H 0 -6.935 6.046 -9.808 +HDE HMCB HMCB H H 0 -6.766 5.839 -11.368 +HDE HMD HMD H H 0 1.614 9.387 -11.797 +HDE HMDA HMDA H H 0 0.216 8.946 -12.375 +HDE HMDB HMDB H H 0 1.506 8.085 -12.691 +HDE HONA HONA H H 0 0.933 1.850 -4.285 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HDE NA N[5](C[5]C[5,5]C)(C[5]C[5]C){2|C<4>,2|O<2>} +HDE NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HDE NC N[5a](C[5a]C[5a]C)2{2|C<4>} +HDE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HDE C1A C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CC[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +HDE O1A O[5](C[5,5]C[5]3)(C[5]C[5]O){1|C<4>,1|N<2>,1|O<2>,2|C<3>,4|H<1>} +HDE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HDE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDE O1D O(CCO) +HDE C2A C[5,5](C[5]C[5]CO)(C[5]C[5]HH)(C[5]N[5]C)(O[5]C[5]){1|C<3>,1|O<1>,2|H<1>} +HDE O2A O(C[5]C[5]O[5]) +HDE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDE O2D O(CCO) +HDE C3A C[5](C[5,5]C[5]2O[5])(C[5]N[5]C)(CH3)(OH){1|C<4>,2|C<3>,2|H<1>} +HDE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDE C4A C[5](C[5]C[5,5]CO)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|O<2>} +HDE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HDE CAA C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(H)2{1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>} +HDE CAB C(C[5a]C[5a]2)(CH3)(H)2 +HDE CAC C(C[5a]C[5a]2)(CH3)(H)2 +HDE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HDE CBA C[5](C[5]C[5,5]HH)(C[5]O[5]O)(H)2{1|C<3>,1|C<4>} +HDE CBB C(CC[5a]HH)(H)3 +HDE CBC C(CC[5a]HH)(H)3 +HDE CBD C(CC[5a]HH)(COO)(H)2 +HDE CGA C[5](C[5]C[5]HH)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>} +HDE CGD C(CCHH)(O)2 +HDE CHA C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +HDE CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HDE CHC C(C[5a]C[5a]N[5a])2(H) +HDE CHD C(C[5a]C[5a]N[5a])2(H) +HDE CMA C(C[5]C[5,5]C[5]O)(H)3 +HDE CMB C(C[5a]C[5a]2)(H)3 +HDE CMC C(C[5a]C[5a]2)(H)3 +HDE CMD C(C[5a]C[5a]2)(H)3 +HDE ONA O(C[5]C[5,5]C[5]C)(H) +HDE HAA H(C[5]C[5,5]C[5]H) +HDE HAAA H(C[5]C[5,5]C[5]H) +HDE HAB H(CC[5a]CH) +HDE HABA H(CC[5a]CH) +HDE HAC H(CC[5a]CH) +HDE HACA H(CC[5a]CH) +HDE HAD H(CC[5a]CH) +HDE HADA H(CC[5a]CH) +HDE HBA H(C[5]C[5]2H) +HDE HBAA H(C[5]C[5]2H) +HDE HBB H(CCHH) +HDE HBBA H(CCHH) +HDE HBBB H(CCHH) +HDE HBC H(CCHH) +HDE HBCA H(CCHH) +HDE HBCB H(CCHH) +HDE HBD H(CCCH) +HDE HBDA H(CCCH) +HDE HHA H(CC[5a]C[5]) +HDE HHB H(CC[5a]C[5]) +HDE HHC H(CC[5a]2) +HDE HHD H(CC[5a]2) +HDE HMA H(CC[5]HH) +HDE HMAA H(CC[5]HH) +HDE HMAB H(CC[5]HH) +HDE HMB H(CC[5a]HH) +HDE HMBA H(CC[5a]HH) +HDE HMBB H(CC[5a]HH) +HDE HMC H(CC[5a]HH) +HDE HMCA H(CC[5a]HH) +HDE HMCB H(CC[5a]HH) +HDE HMD H(CC[5a]HH) +HDE HMDA H(CC[5a]HH) +HDE HMDB H(CC[5a]HH) +HDE HONA H(OC[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HDE FE NA SING n 2.01 0.08 2.01 0.08 +HDE FE NB SING n 2.01 0.08 2.01 0.08 +HDE FE NC SING n 2.01 0.08 2.01 0.08 +HDE FE ND SING n 2.01 0.08 2.01 0.08 +HDE NA C1A SINGLE n 1.357 0.0200 1.357 0.0200 +HDE NA C4A SINGLE n 1.357 0.0200 1.357 0.0200 +HDE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HDE NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HDE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HDE NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +HDE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HDE ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HDE C1A C2A SINGLE n 1.520 0.0111 1.520 0.0111 +HDE C1A CHA DOUBLE n 1.385 0.0200 1.385 0.0200 +HDE O1A C2A SINGLE n 1.462 0.0200 1.462 0.0200 +HDE O1A CGA SINGLE n 1.358 0.0100 1.358 0.0100 +HDE C1B C2B DOUBLE y 1.361 0.0165 1.361 0.0165 +HDE C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +HDE C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +HDE C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +HDE C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HDE C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +HDE O1D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +HDE C2A C3A SINGLE n 1.554 0.0200 1.554 0.0200 +HDE C2A CAA SINGLE n 1.514 0.0100 1.514 0.0100 +HDE O2A CGA DOUBLE n 1.203 0.0100 1.203 0.0100 +HDE C2B C3B SINGLE y 1.361 0.0149 1.361 0.0149 +HDE C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HDE C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +HDE C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +HDE C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HDE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HDE O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +HDE C3A C4A SINGLE n 1.522 0.0199 1.522 0.0199 +HDE C3A CMA SINGLE n 1.520 0.0103 1.520 0.0103 +HDE C3A ONA SINGLE n 1.422 0.0158 1.422 0.0158 +HDE C3B C4B DOUBLE y 1.374 0.0147 1.374 0.0147 +HDE C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +HDE C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +HDE C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +HDE C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HDE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HDE C4A CHB DOUBLE n 1.385 0.0200 1.385 0.0200 +HDE C4B CHC SINGLE n 1.393 0.0200 1.393 0.0200 +HDE C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +HDE C4D CHA SINGLE n 1.435 0.0190 1.435 0.0190 +HDE CAA CBA SINGLE n 1.520 0.0111 1.520 0.0111 +HDE CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +HDE CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +HDE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HDE CBA CGA SINGLE n 1.498 0.0109 1.498 0.0109 +HDE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HDE CAA HAA SINGLE n 1.092 0.0100 0.976 0.0107 +HDE CAA HAAA SINGLE n 1.092 0.0100 0.976 0.0107 +HDE CAB HAB SINGLE n 1.092 0.0100 0.985 0.0107 +HDE CAB HABA SINGLE n 1.092 0.0100 0.985 0.0107 +HDE CAC HAC SINGLE n 1.092 0.0100 0.985 0.0107 +HDE CAC HACA SINGLE n 1.092 0.0100 0.985 0.0107 +HDE CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +HDE CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +HDE CBA HBA SINGLE n 1.092 0.0100 0.981 0.0103 +HDE CBA HBAA SINGLE n 1.092 0.0100 0.981 0.0103 +HDE CBB HBB SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBB HBBA SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBB HBBB SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBC HBC SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBC HBCA SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBC HBCB SINGLE n 1.092 0.0100 0.975 0.0134 +HDE CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +HDE CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +HDE CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +HDE CHB HHB SINGLE n 1.085 0.0150 0.944 0.0100 +HDE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HDE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HDE CMA HMA SINGLE n 1.092 0.0100 0.975 0.0120 +HDE CMA HMAA SINGLE n 1.092 0.0100 0.975 0.0120 +HDE CMA HMAB SINGLE n 1.092 0.0100 0.975 0.0120 +HDE CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +HDE CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 +HDE ONA HONA SINGLE n 0.972 0.0180 0.833 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HDE C1A NA C4A 108.742 1.50 +HDE C1B NB C4B 105.249 3.00 +HDE C1C NC C4C 105.249 3.00 +HDE C1D ND C4D 105.249 3.00 +HDE NA C1A C2A 113.219 3.00 +HDE NA C1A CHA 122.383 3.00 +HDE C2A C1A CHA 124.398 3.00 +HDE C2A O1A CGA 110.837 1.50 +HDE NB C1B C2B 108.743 1.50 +HDE NB C1B CHB 122.751 3.00 +HDE C2B C1B CHB 128.506 3.00 +HDE NC C1C C2C 108.743 1.50 +HDE NC C1C CHC 122.751 3.00 +HDE C2C C1C CHC 128.506 3.00 +HDE ND C1D C2D 108.743 1.50 +HDE ND C1D CHD 122.751 3.00 +HDE C2D C1D CHD 128.506 3.00 +HDE C1A C2A O1A 108.610 3.00 +HDE C1A C2A C3A 102.606 3.00 +HDE C1A C2A CAA 116.876 2.68 +HDE O1A C2A C3A 110.119 3.00 +HDE O1A C2A CAA 104.678 1.73 +HDE C3A C2A CAA 116.206 3.00 +HDE C1B C2B C3B 108.632 3.00 +HDE C1B C2B CMB 126.624 1.50 +HDE C3B C2B CMB 124.744 3.00 +HDE C1C C2C C3C 108.632 3.00 +HDE C1C C2C CMC 126.624 1.50 +HDE C3C C2C CMC 124.744 3.00 +HDE C1D C2D C3D 108.632 3.00 +HDE C1D C2D CMD 126.624 1.50 +HDE C3D C2D CMD 124.744 3.00 +HDE C2A C3A C4A 103.456 3.00 +HDE C2A C3A CMA 114.165 3.00 +HDE C2A C3A ONA 110.823 3.00 +HDE C4A C3A CMA 111.549 3.00 +HDE C4A C3A ONA 110.251 3.00 +HDE CMA C3A ONA 109.876 3.00 +HDE C2B C3B C4B 108.632 3.00 +HDE C2B C3B CAB 125.891 1.50 +HDE C4B C3B CAB 125.476 3.00 +HDE C2C C3C C4C 108.632 3.00 +HDE C2C C3C CAC 125.891 1.50 +HDE C4C C3C CAC 125.476 3.00 +HDE C2D C3D C4D 108.632 3.00 +HDE C2D C3D CAD 125.990 1.50 +HDE C4D C3D CAD 125.377 3.00 +HDE NA C4A C3A 112.202 2.95 +HDE NA C4A CHB 123.366 2.02 +HDE C3A C4A CHB 124.431 3.00 +HDE NB C4B C3B 108.743 1.50 +HDE NB C4B CHC 122.751 3.00 +HDE C3B C4B CHC 128.506 3.00 +HDE NC C4C C3C 108.743 1.50 +HDE NC C4C CHD 122.751 3.00 +HDE C3C C4C CHD 128.506 3.00 +HDE ND C4D C3D 108.743 1.50 +HDE ND C4D CHA 122.751 3.00 +HDE C3D C4D CHA 128.506 3.00 +HDE C2A CAA CBA 103.864 3.00 +HDE C2A CAA HAA 110.792 1.50 +HDE C2A CAA HAAA 110.792 1.50 +HDE CBA CAA HAA 110.894 1.50 +HDE CBA CAA HAAA 110.894 1.50 +HDE HAA CAA HAAA 109.120 1.50 +HDE C3B CAB CBB 112.705 1.50 +HDE C3B CAB HAB 109.068 1.50 +HDE C3B CAB HABA 109.068 1.50 +HDE CBB CAB HAB 108.996 1.50 +HDE CBB CAB HABA 108.996 1.50 +HDE HAB CAB HABA 107.849 1.50 +HDE C3C CAC CBC 112.705 1.50 +HDE C3C CAC HAC 109.068 1.50 +HDE C3C CAC HACA 109.068 1.50 +HDE CBC CAC HAC 108.996 1.50 +HDE CBC CAC HACA 108.996 1.50 +HDE HAC CAC HACA 107.849 1.50 +HDE C3D CAD CBD 113.932 3.00 +HDE C3D CAD HAD 109.001 1.50 +HDE C3D CAD HADA 109.001 1.50 +HDE CBD CAD HAD 108.631 1.50 +HDE CBD CAD HADA 108.631 1.50 +HDE HAD CAD HADA 107.419 2.31 +HDE CAA CBA CGA 104.322 1.50 +HDE CAA CBA HBA 110.957 1.50 +HDE CAA CBA HBAA 110.957 1.50 +HDE CGA CBA HBA 110.765 1.50 +HDE CGA CBA HBAA 110.765 1.50 +HDE HBA CBA HBAA 108.933 1.50 +HDE CAB CBB HBB 109.532 1.50 +HDE CAB CBB HBBA 109.532 1.50 +HDE CAB CBB HBBB 109.532 1.50 +HDE HBB CBB HBBA 109.323 2.47 +HDE HBB CBB HBBB 109.323 2.47 +HDE HBBA CBB HBBB 109.323 2.47 +HDE CAC CBC HBC 109.532 1.50 +HDE CAC CBC HBCA 109.532 1.50 +HDE CAC CBC HBCB 109.532 1.50 +HDE HBC CBC HBCA 109.323 2.47 +HDE HBC CBC HBCB 109.323 2.47 +HDE HBCA CBC HBCB 109.323 2.47 +HDE CAD CBD CGD 114.716 3.00 +HDE CAD CBD HBD 108.790 1.50 +HDE CAD CBD HBDA 108.790 1.50 +HDE CGD CBD HBD 108.586 1.50 +HDE CGD CBD HBDA 108.586 1.50 +HDE HBD CBD HBDA 107.505 1.50 +HDE O1A CGA O2A 120.972 1.50 +HDE O1A CGA CBA 109.991 1.50 +HDE O2A CGA CBA 129.036 1.50 +HDE O1D CGD O2D 124.063 1.82 +HDE O1D CGD CBD 117.968 3.00 +HDE O2D CGD CBD 117.968 3.00 +HDE C1A CHA C4D 125.934 3.00 +HDE C1A CHA HHA 117.413 2.75 +HDE C4D CHA HHA 116.653 3.00 +HDE C1B CHB C4A 126.181 3.00 +HDE C1B CHB HHB 116.900 3.00 +HDE C4A CHB HHB 116.920 1.50 +HDE C1C CHC C4B 124.237 3.00 +HDE C1C CHC HHC 117.882 3.00 +HDE C4B CHC HHC 117.882 3.00 +HDE C1D CHD C4C 124.237 3.00 +HDE C1D CHD HHD 117.882 3.00 +HDE C4C CHD HHD 117.882 3.00 +HDE C3A CMA HMA 109.432 1.50 +HDE C3A CMA HMAA 109.432 1.50 +HDE C3A CMA HMAB 109.432 1.50 +HDE HMA CMA HMAA 109.486 1.50 +HDE HMA CMA HMAB 109.486 1.50 +HDE HMAA CMA HMAB 109.486 1.50 +HDE C2B CMB HMB 109.572 1.50 +HDE C2B CMB HMBA 109.572 1.50 +HDE C2B CMB HMBB 109.572 1.50 +HDE HMB CMB HMBA 109.322 1.87 +HDE HMB CMB HMBB 109.322 1.87 +HDE HMBA CMB HMBB 109.322 1.87 +HDE C2C CMC HMC 109.572 1.50 +HDE C2C CMC HMCA 109.572 1.50 +HDE C2C CMC HMCB 109.572 1.50 +HDE HMC CMC HMCA 109.322 1.87 +HDE HMC CMC HMCB 109.322 1.87 +HDE HMCA CMC HMCB 109.322 1.87 +HDE C2D CMD HMD 109.572 1.50 +HDE C2D CMD HMDA 109.572 1.50 +HDE C2D CMD HMDB 109.572 1.50 +HDE HMD CMD HMDA 109.322 1.87 +HDE HMD CMD HMDB 109.322 1.87 +HDE HMDA CMD HMDB 109.322 1.87 +HDE C3A ONA HONA 108.983 3.00 +HDE NA FE NC 180.0 5.0 +HDE NA FE ND 90.0 5.0 +HDE NA FE NB 90.0 5.0 +HDE NC FE ND 90.0 5.0 +HDE NC FE NB 90.0 5.0 +HDE ND FE NB 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HDE sp2_sp2_45 C3A C4A NA C1A 0.000 5.0 1 +HDE sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +HDE sp3_sp3_2 C1A C2A C3A CMA 180.000 10.0 3 +HDE sp3_sp3_16 C1A C2A CAA CBA 180.000 10.0 3 +HDE const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 +HDE const_12 CMB C2B C3B CAB 0.000 0.0 1 +HDE sp2_sp3_19 C1B C2B CMB HMB 150.000 20.0 6 +HDE const_23 C1C C2C C3C C4C 0.000 0.0 1 +HDE const_26 CMC C2C C3C CAC 0.000 0.0 1 +HDE sp2_sp3_25 C1C C2C CMC HMC 150.000 20.0 6 +HDE const_37 C1D C2D C3D C4D 0.000 0.0 1 +HDE const_40 CMD C2D C3D CAD 0.000 0.0 1 +HDE sp2_sp3_31 C1D C2D CMD HMD 150.000 20.0 6 +HDE sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 +HDE sp3_sp3_37 ONA C3A CMA HMA -60.000 10.0 3 +HDE sp3_sp3_42 CMA C3A ONA HONA -60.000 10.0 3 +HDE const_13 C2B C3B C4B NB 0.000 0.0 1 +HDE const_16 CAB C3B C4B CHC 0.000 0.0 1 +HDE sp2_sp3_38 C2B C3B CAB CBB -90.000 20.0 6 +HDE const_27 C2C C3C C4C NC 0.000 0.0 1 +HDE const_30 CAC C3C C4C CHD 0.000 0.0 1 +HDE sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 +HDE const_41 C2D C3D C4D ND 0.000 0.0 1 +HDE const_44 CAD C3D C4D CHA 0.000 0.0 1 +HDE sp2_sp3_50 C2D C3D CAD CBD -90.000 20.0 6 +HDE const_47 C3B C4B NB C1B 0.000 0.0 1 +HDE const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 +HDE sp2_sp2_71 C3A C4A CHB C1B 180.000 5.0 2 +HDE sp2_sp2_74 NA C4A CHB HHB 180.000 5.0 2 +HDE sp2_sp2_75 C3B C4B CHC C1C 180.000 5.0 2 +HDE sp2_sp2_78 NB C4B CHC HHC 180.000 5.0 2 +HDE sp2_sp2_79 C3C C4C CHD C1D 180.000 5.0 2 +HDE sp2_sp2_82 NC C4C CHD HHD 180.000 5.0 2 +HDE sp2_sp2_83 C3D C4D CHA C1A 180.000 5.0 2 +HDE sp2_sp2_86 ND C4D CHA HHA 180.000 5.0 2 +HDE sp3_sp3_22 C2A CAA CBA CGA 60.000 10.0 3 +HDE sp3_sp3_43 C3B CAB CBB HBB 180.000 10.0 3 +HDE sp3_sp3_52 C3C CAC CBC HBC 180.000 10.0 3 +HDE sp3_sp3_61 C3D CAD CBD CGD 180.000 10.0 3 +HDE sp2_sp3_16 O2A CGA CBA CAA 180.000 20.0 6 +HDE const_49 C3C C4C NC C1C 0.000 0.0 1 +HDE const_17 C2C C1C NC C4C 0.000 0.0 1 +HDE sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 +HDE const_51 C3D C4D ND C1D 0.000 0.0 1 +HDE const_31 C2D C1D ND C4D 0.000 0.0 1 +HDE sp2_sp3_5 CHA C1A C2A O1A -60.000 20.0 6 +HDE sp2_sp2_53 C2A C1A CHA C4D 180.000 5.0 2 +HDE sp2_sp2_56 NA C1A CHA HHA 180.000 5.0 2 +HDE sp3_sp3_11 C1A C2A O1A CGA 180.000 20.0 3 +HDE sp2_sp2_57 CBA CGA O1A C2A 0.000 5.0 1 +HDE const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 +HDE const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 +HDE sp2_sp2_59 C2B C1B CHB C4A 180.000 5.0 2 +HDE sp2_sp2_62 NB C1B CHB HHB 180.000 5.0 2 +HDE const_19 NC C1C C2C C3C 0.000 0.0 1 +HDE const_22 CHC C1C C2C CMC 0.000 0.0 1 +HDE sp2_sp2_63 C2C C1C CHC C4B 180.000 5.0 2 +HDE sp2_sp2_66 NC C1C CHC HHC 180.000 5.0 2 +HDE const_33 ND C1D C2D C3D 0.000 0.0 1 +HDE const_36 CHD C1D C2D CMD 0.000 0.0 1 +HDE sp2_sp2_67 C2D C1D CHD C4C 180.000 5.0 2 +HDE sp2_sp2_70 ND C1D CHD HHD 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HDE chir_1 C2A O1A C3A C1A negative +HDE chir_2 C3A ONA C2A C4A positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HDE plan-1 C1B 0.020 +HDE plan-1 C2B 0.020 +HDE plan-1 C3B 0.020 +HDE plan-1 C4B 0.020 +HDE plan-1 CAB 0.020 +HDE plan-1 CHB 0.020 +HDE plan-1 CHC 0.020 +HDE plan-1 CMB 0.020 +HDE plan-1 NB 0.020 +HDE plan-2 C1C 0.020 +HDE plan-2 C2C 0.020 +HDE plan-2 C3C 0.020 +HDE plan-2 C4C 0.020 +HDE plan-2 CAC 0.020 +HDE plan-2 CHC 0.020 +HDE plan-2 CHD 0.020 +HDE plan-2 CMC 0.020 +HDE plan-2 NC 0.020 +HDE plan-3 C1D 0.020 +HDE plan-3 C2D 0.020 +HDE plan-3 C3D 0.020 +HDE plan-3 C4D 0.020 +HDE plan-3 CAD 0.020 +HDE plan-3 CHA 0.020 +HDE plan-3 CHD 0.020 +HDE plan-3 CMD 0.020 +HDE plan-3 ND 0.020 +HDE plan-4 C1A 0.020 +HDE plan-4 C2A 0.020 +HDE plan-4 CHA 0.020 +HDE plan-4 NA 0.020 +HDE plan-5 C3A 0.020 +HDE plan-5 C4A 0.020 +HDE plan-5 CHB 0.020 +HDE plan-5 NA 0.020 +HDE plan-6 CBA 0.020 +HDE plan-6 CGA 0.020 +HDE plan-6 O1A 0.020 +HDE plan-6 O2A 0.020 +HDE plan-7 CBD 0.020 +HDE plan-7 CGD 0.020 +HDE plan-7 O1D 0.020 +HDE plan-7 O2D 0.020 +HDE plan-8 C1A 0.020 +HDE plan-8 C4D 0.020 +HDE plan-8 CHA 0.020 +HDE plan-8 HHA 0.020 +HDE plan-9 C1B 0.020 +HDE plan-9 C4A 0.020 +HDE plan-9 CHB 0.020 +HDE plan-9 HHB 0.020 +HDE plan-10 C1C 0.020 +HDE plan-10 C4B 0.020 +HDE plan-10 CHC 0.020 +HDE plan-10 HHC 0.020 +HDE plan-11 C1D 0.020 +HDE plan-11 C4C 0.020 +HDE plan-11 CHD 0.020 +HDE plan-11 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HDE ring-1 NA NO +HDE ring-1 C1A NO +HDE ring-1 C2A NO +HDE ring-1 C3A NO +HDE ring-1 C4A NO +HDE ring-2 O1A NO +HDE ring-2 C2A NO +HDE ring-2 CAA NO +HDE ring-2 CBA NO +HDE ring-2 CGA NO +HDE ring-3 NB YES +HDE ring-3 C1B YES +HDE ring-3 C2B YES +HDE ring-3 C3B YES +HDE ring-3 C4B YES +HDE ring-4 NC YES +HDE ring-4 C1C YES +HDE ring-4 C2C YES +HDE ring-4 C3C YES +HDE ring-4 C4C YES +HDE ring-5 ND YES +HDE ring-5 C1D YES +HDE ring-5 C2D YES +HDE ring-5 C3D YES +HDE ring-5 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HDE acedrg 290 "dictionary generator" +HDE acedrg_database 12 "data source" +HDE rdkit 2019.09.1 "Chemoinformatics tool" +HDE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HDE servalcat 0.4.62 'optimization tool' diff --git a/h/HE5.cif b/h/HE5.cif index e69a6c4f96..b315ca2dc0 100644 --- a/h/HE5.cif +++ b/h/HE5.cif @@ -7,93 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HE5 HE5 'ZINC(II)-DEUTEROPORPHYRIN DIMETHYLES' NON-POLYMER 75 41 . +HE5 HE5 "ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER" NON-POLYMER 72 40 . data_comp_HE5 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HE5 O1D O O -0.500 0.000 0.000 0.000 -HE5 CGD C C 0.000 0.097 1.227 0.225 -HE5 O2D O O2 -0.500 -0.497 1.719 1.210 -HE5 C41 C CH3 0.000 0.062 1.836 2.643 -HE5 H413 H H 0.000 -0.646 2.306 3.291 -HE5 H412 H H 0.000 0.288 0.871 3.045 -HE5 H411 H H 0.000 0.959 2.417 2.656 -HE5 CBD C CH2 0.000 0.945 2.133 -0.628 -HE5 HBD1 H H 0.000 1.978 1.785 -0.572 -HE5 HBD2 H H 0.000 0.880 3.144 -0.220 -HE5 CAD C CH2 0.000 0.488 2.141 -2.081 -HE5 HAD1 H H 0.000 -0.315 1.416 -2.230 -HE5 HAD2 H H 0.000 1.323 1.898 -2.743 -HE5 C3D C CR5 0.000 -0.017 3.525 -2.395 -HE5 C4D C CR5 0.000 0.745 4.665 -2.637 -HE5 CHA C C1 0.000 2.224 4.703 -2.677 -HE5 HHA H H 0.000 2.721 3.748 -2.656 -HE5 C2D C CR5 0.000 -1.351 3.923 -2.481 -HE5 CMD C CH3 0.000 -2.561 3.045 -2.284 -HE5 HMD3 H H 0.000 -3.404 3.498 -2.738 -HE5 HMD2 H H 0.000 -2.388 2.099 -2.727 -HE5 HMD1 H H 0.000 -2.743 2.921 -1.248 -HE5 C1D C CR5 0.000 -1.318 5.291 -2.764 -HE5 ND N NR5 0.000 -0.053 5.704 -2.882 -HE5 CHD C C1 0.000 -2.504 6.151 -2.968 -HE5 HHD H H 0.000 -3.457 5.651 -2.990 -HE5 C4C C CR5 0.000 -2.531 7.620 -3.146 -HE5 C3C C CR5 0.000 -3.651 8.446 -3.202 -HE5 CAC C CH3 0.000 -5.139 8.216 -3.085 -HE5 HAC3 H H 0.000 -5.658 8.988 -3.592 -HE5 HAC2 H H 0.000 -5.388 7.281 -3.516 -HE5 HAC1 H H 0.000 -5.418 8.218 -2.063 -HE5 C2C C CR15 0.000 -3.241 9.768 -3.390 -HE5 H2C H H 0.000 -3.846 10.662 -3.479 -HE5 NC N NR5 0.000 -1.451 8.377 -3.315 -HE5 ZN ZN ZN 0.000 0.601 7.711 -3.329 -HE5 NA N NR5 0.000 2.655 7.117 -2.982 -HE5 C1A C CR5 0.000 3.098 5.885 -2.741 -HE5 C1C C CR5 0.000 -1.859 9.643 -3.433 -HE5 CHC C C1 0.000 -0.997 10.822 -3.648 -HE5 HHC H H 0.000 -1.487 11.742 -3.920 -HE5 C4B C C 0.000 0.476 10.860 -3.527 -HE5 C3B C CH1 0.000 1.308 11.984 -3.545 -HE5 H3B H H 0.000 1.394 11.914 -4.639 -HE5 CAB C CH3 0.000 1.091 13.473 -3.645 -HE5 HAB3 H H 0.000 1.181 13.772 -4.655 -HE5 HAB2 H H 0.000 0.124 13.709 -3.288 -HE5 HAB1 H H 0.000 1.818 13.971 -3.060 -HE5 C2B C CH2 0.000 2.631 11.588 -3.403 -HE5 H2B2 H H 0.000 3.100 11.964 -2.492 -HE5 H2B1 H H 0.000 3.254 11.841 -4.264 -HE5 NB N N 0.000 1.239 9.777 -3.415 -HE5 C1B C C 0.000 2.493 10.211 -3.320 -HE5 CHB C C1 0.000 3.685 9.376 -3.180 -HE5 HHB H H 0.000 4.636 9.877 -3.244 -HE5 C4A C CR5 0.000 3.719 7.925 -2.962 -HE5 C3A C CR5 0.000 4.883 7.216 -2.716 -HE5 CMA C CH3 0.000 6.276 7.805 -2.632 -HE5 HMA3 H H 0.000 6.242 8.721 -2.100 -HE5 HMA2 H H 0.000 6.917 7.129 -2.128 -HE5 HMA1 H H 0.000 6.647 7.979 -3.609 -HE5 C2A C CR5 0.000 4.488 5.879 -2.580 -HE5 CAA C CH2 0.000 5.361 4.666 -2.304 -HE5 HAA1 H H 0.000 4.781 3.778 -2.563 -HE5 HAA2 H H 0.000 5.581 4.656 -1.234 -HE5 CBA C CH2 0.000 6.675 4.671 -3.097 -HE5 HBA1 H H 0.000 7.181 3.723 -2.903 -HE5 HBA2 H H 0.000 7.286 5.492 -2.718 -HE5 CGA C C 0.000 6.470 4.840 -4.590 -HE5 O1A O O -0.500 5.542 4.218 -5.155 -HE5 O2A O O2 -0.500 7.199 5.587 -5.280 -HE5 C40 C CH3 0.000 8.653 5.323 -5.742 -HE5 H403 H H 0.000 9.076 6.195 -6.193 -HE5 H402 H H 0.000 9.273 5.046 -4.916 -HE5 H401 H H 0.000 8.689 4.531 -6.460 +HE5 ZN ZN ZN ZN 2.00 10.781 -1.852 9.300 +HE5 O1A O1A O O 0 11.092 -8.420 8.384 +HE5 CGA CGA C C 0 11.967 -8.020 9.112 +HE5 O2A O2A O O 0 13.096 -7.416 8.579 +HE5 C40 C40 C CH3 0 14.290 -6.925 9.257 +HE5 CBA CBA C CH2 0 11.887 -8.128 10.617 +HE5 CAA CAA C CH2 0 10.891 -7.165 11.260 +HE5 C2A C2A C CR5 0 11.202 -5.693 11.142 +HE5 C1A C1A C CR5 0 10.743 -4.829 10.163 +HE5 CHA CHA C C1 0 9.916 -5.125 9.060 +HE5 C3A C3A C CR5 0 11.978 -4.959 11.999 +HE5 CMA CMA C CH3 0 12.678 -5.490 13.224 +HE5 C4A C4A C CR5 0 11.989 -3.664 11.540 +HE5 NA NA N NRD5 0 11.229 -3.587 10.412 +HE5 CHB CHB C C1 0 12.649 -2.548 12.089 +HE5 C1B C1B C CR5 0 12.631 -1.181 11.663 +HE5 C2B C2B C CR15 0 13.325 -0.154 12.278 +HE5 C3B C3B C CR5 0 13.044 0.984 11.583 +HE5 CAB CAB C CH3 0 13.612 2.332 11.936 +HE5 NB NB N NRD5 0 11.931 -0.693 10.609 +HE5 ND ND N NRD5 -1 9.557 -2.957 8.004 +HE5 C4D C4D C CR5 0 9.378 -4.300 8.053 +HE5 C4B C4B C CR5 0 12.183 0.646 10.555 +HE5 CHC CHC C C1 0 11.626 1.491 9.589 +HE5 C1C C1C C CR5 0 10.751 1.135 8.513 +HE5 C2C C2C C CR15 0 10.229 2.025 7.595 +HE5 C3C C3C C CR5 0 9.455 1.298 6.741 +HE5 CAC CAC C CH3 0 8.705 1.911 5.589 +HE5 NC NC N NRD5 -1 10.309 -0.123 8.238 +HE5 C4C C4C C CR5 0 9.506 -0.027 7.145 +HE5 CHD CHD C C1 0 8.866 -1.126 6.553 +HE5 C1D C1D C CR5 0 8.892 -2.492 6.909 +HE5 C2D C2D C CR5 0 8.299 -3.554 6.265 +HE5 CMD CMD C CH3 0 7.464 -3.505 5.010 +HE5 C3D C3D C CR5 0 8.594 -4.684 6.980 +HE5 CAD CAD C CH2 0 8.168 -6.094 6.656 +HE5 CBD CBD C CH2 0 6.941 -6.616 7.400 +HE5 CGD CGD C C 0 5.635 -6.013 6.937 +HE5 O1D O1D O O 0 5.124 -6.300 5.883 +HE5 O2D O2D O O 0 5.021 -5.102 7.784 +HE5 C41 C41 C CH3 0 5.434 -4.640 9.104 +HE5 H401 H401 H H 0 14.049 -6.220 9.880 +HE5 H402 H402 H H 0 14.906 -6.564 8.598 +HE5 H403 H403 H H 0 14.727 -7.657 9.723 +HE5 HBA1 HBA1 H H 0 12.769 -7.985 11.023 +HE5 HBA2 HBA2 H H 0 11.614 -9.046 10.846 +HE5 HAA1 HAA1 H H 0 10.804 -7.402 12.209 +HE5 HAA2 HAA2 H H 0 10.006 -7.337 10.872 +HE5 HHA HHA H H 0 9.681 -6.038 8.983 +HE5 HMA1 HMA1 H H 0 13.415 -4.908 13.467 +HE5 HMA2 HMA2 H H 0 13.031 -6.377 13.047 +HE5 HMA3 HMA3 H H 0 12.050 -5.536 13.963 +HE5 HHB HHB H H 0 13.185 -2.689 12.857 +HE5 H2B1 H2B1 H H 0 13.894 -0.215 13.038 +HE5 HAB1 HAB1 H H 0 13.803 2.829 11.124 +HE5 HAB2 HAB2 H H 0 14.432 2.217 12.443 +HE5 HAB3 HAB3 H H 0 12.969 2.825 12.471 +HE5 HHC HHC H H 0 11.842 2.413 9.631 +HE5 H2C H2C H H 0 10.373 2.965 7.552 +HE5 HAC1 HAC1 H H 0 8.719 1.304 4.831 +HE5 HAC2 HAC2 H H 0 9.124 2.750 5.337 +HE5 HAC3 HAC3 H H 0 7.785 2.076 5.852 +HE5 HHD HHD H H 0 8.343 -0.908 5.796 +HE5 HMD1 HMD1 H H 0 7.718 -4.230 4.415 +HE5 HMD2 HMD2 H H 0 7.601 -2.665 4.546 +HE5 HMD3 HMD3 H H 0 6.525 -3.594 5.241 +HE5 HAD1 HAD1 H H 0 8.918 -6.701 6.843 +HE5 HAD2 HAD2 H H 0 8.003 -6.177 5.693 +HE5 HBD1 HBD1 H H 0 7.070 -6.469 8.362 +HE5 HBD2 HBD2 H H 0 6.895 -7.590 7.266 +HE5 H411 H411 H H 0 5.463 -5.391 9.721 +HE5 H412 H412 H H 0 4.789 -3.993 9.432 +HE5 H413 H413 H H 0 6.305 -4.213 9.047 loop_ _chem_comp_tree.comp_id @@ -101,181 +101,257 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HE5 O1D n/a CGD START -HE5 CGD O1D CBD . -HE5 O2D CGD C41 . -HE5 C41 O2D H411 . -HE5 H413 C41 . . -HE5 H412 C41 . . -HE5 H411 C41 . . -HE5 CBD CGD CAD . -HE5 HBD1 CBD . . -HE5 HBD2 CBD . . -HE5 CAD CBD C3D . -HE5 HAD1 CAD . . -HE5 HAD2 CAD . . -HE5 C3D CAD C2D . -HE5 C4D C3D CHA . -HE5 CHA C4D HHA . -HE5 HHA CHA . . -HE5 C2D C3D C1D . -HE5 CMD C2D HMD1 . -HE5 HMD3 CMD . . -HE5 HMD2 CMD . . -HE5 HMD1 CMD . . -HE5 C1D C2D CHD . -HE5 ND C1D . . -HE5 CHD C1D C4C . -HE5 HHD CHD . . -HE5 C4C CHD NC . -HE5 C3C C4C C2C . -HE5 CAC C3C HAC1 . -HE5 HAC3 CAC . . -HE5 HAC2 CAC . . -HE5 HAC1 CAC . . -HE5 C2C C3C H2C . -HE5 H2C C2C . . -HE5 NC C4C C1C . -HE5 ZN NC NA . -HE5 NA ZN C1A . -HE5 C1A NA . . -HE5 C1C NC CHC . -HE5 CHC C1C C4B . -HE5 HHC CHC . . -HE5 C4B CHC NB . -HE5 C3B C4B C2B . -HE5 H3B C3B . . -HE5 CAB C3B HAB1 . -HE5 HAB3 CAB . . -HE5 HAB2 CAB . . -HE5 HAB1 CAB . . -HE5 C2B C3B H2B1 . -HE5 H2B2 C2B . . -HE5 H2B1 C2B . . -HE5 NB C4B C1B . -HE5 C1B NB CHB . -HE5 CHB C1B C4A . -HE5 HHB CHB . . -HE5 C4A CHB C3A . -HE5 C3A C4A C2A . -HE5 CMA C3A HMA1 . -HE5 HMA3 CMA . . -HE5 HMA2 CMA . . -HE5 HMA1 CMA . . -HE5 C2A C3A CAA . -HE5 CAA C2A CBA . -HE5 HAA1 CAA . . -HE5 HAA2 CAA . . -HE5 CBA CAA CGA . -HE5 HBA1 CBA . . -HE5 HBA2 CBA . . -HE5 CGA CBA O2A . -HE5 O1A CGA . . -HE5 O2A CGA C40 . -HE5 C40 O2A H401 . -HE5 H403 C40 . . -HE5 H402 C40 . . -HE5 H401 C40 . END -HE5 C2A C1A . ADD -HE5 C1A CHA . ADD -HE5 C4A NA . ADD -HE5 C1B C2B . ADD -HE5 NB ZN . ADD -HE5 ZN ND . ADD -HE5 ND C4D . ADD -HE5 C1C C2C . ADD +HE5 O1D n/a CGD START +HE5 CGD O1D CBD . +HE5 O2D CGD C41 . +HE5 C41 O2D H411 . +HE5 H413 C41 . . +HE5 H412 C41 . . +HE5 H411 C41 . . +HE5 CBD CGD CAD . +HE5 HBD1 CBD . . +HE5 HBD2 CBD . . +HE5 CAD CBD C3D . +HE5 HAD1 CAD . . +HE5 HAD2 CAD . . +HE5 C3D CAD C2D . +HE5 C4D C3D CHA . +HE5 CHA C4D HHA . +HE5 HHA CHA . . +HE5 C2D C3D C1D . +HE5 CMD C2D HMD1 . +HE5 HMD3 CMD . . +HE5 HMD2 CMD . . +HE5 HMD1 CMD . . +HE5 C1D C2D CHD . +HE5 ND C1D . . +HE5 CHD C1D C4C . +HE5 HHD CHD . . +HE5 C4C CHD NC . +HE5 C3C C4C C2C . +HE5 CAC C3C HAC1 . +HE5 HAC3 CAC . . +HE5 HAC2 CAC . . +HE5 HAC1 CAC . . +HE5 C2C C3C H2C . +HE5 H2C C2C . . +HE5 NC C4C C1C . +HE5 ZN NC NA . +HE5 NA ZN C1A . +HE5 C1A NA . . +HE5 C1C NC CHC . +HE5 CHC C1C C4B . +HE5 HHC CHC . . +HE5 C4B CHC NB . +HE5 C3B C4B C2B . +HE5 H3B C3B . . +HE5 CAB C3B HAB1 . +HE5 HAB3 CAB . . +HE5 HAB2 CAB . . +HE5 HAB1 CAB . . +HE5 C2B C3B H2B1 . +HE5 H2B2 C2B . . +HE5 H2B1 C2B . . +HE5 NB C4B C1B . +HE5 C1B NB CHB . +HE5 CHB C1B C4A . +HE5 HHB CHB . . +HE5 C4A CHB C3A . +HE5 C3A C4A C2A . +HE5 CMA C3A HMA1 . +HE5 HMA3 CMA . . +HE5 HMA2 CMA . . +HE5 HMA1 CMA . . +HE5 C2A C3A CAA . +HE5 CAA C2A CBA . +HE5 HAA1 CAA . . +HE5 HAA2 CAA . . +HE5 CBA CAA CGA . +HE5 HBA1 CBA . . +HE5 HBA2 CBA . . +HE5 CGA CBA O2A . +HE5 O1A CGA . . +HE5 O2A CGA C40 . +HE5 C40 O2A H401 . +HE5 H403 C40 . . +HE5 H402 C40 . . +HE5 H401 C40 . END +HE5 C2A C1A . ADD +HE5 C1A CHA . ADD +HE5 C4A NA . ADD +HE5 C1B C2B . ADD +HE5 NB ZN . ADD +HE5 ZN ND . ADD +HE5 ND C4D . ADD +HE5 C1C C2C . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HE5 O1A O(CCO) +HE5 CGA C(CCHH)(OC)(O) +HE5 O2A O(CH3)(CCO) +HE5 C40 C(OC)(H)3 +HE5 CBA C(CC[5a]HH)(COO)(H)2 +HE5 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HE5 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HE5 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 CHA C(C[5a]C[5a]N[5a])2(H) +HE5 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE5 CMA C(C[5a]C[5a]2)(H)3 +HE5 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HE5 CHB C(C[5a]C[5a]N[5a])2(H) +HE5 C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +HE5 C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +HE5 CAB C(C[5a]C[5a]2)(H)3 +HE5 NB N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +HE5 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HE5 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +HE5 CHC C(C[5a]C[5a]N[5a])2(H) +HE5 C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +HE5 C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +HE5 CAC C(C[5a]C[5a]2)(H)3 +HE5 NC N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +HE5 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +HE5 CHD C(C[5a]C[5a]N[5a])2(H) +HE5 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE5 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE5 CMD C(C[5a]C[5a]2)(H)3 +HE5 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HE5 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HE5 CBD C(CC[5a]HH)(COO)(H)2 +HE5 CGD C(CCHH)(OC)(O) +HE5 O1D O(CCO) +HE5 O2D O(CH3)(CCO) +HE5 C41 C(OC)(H)3 +HE5 H401 H(CHHO) +HE5 H402 H(CHHO) +HE5 H403 H(CHHO) +HE5 HBA1 H(CCCH) +HE5 HBA2 H(CCCH) +HE5 HAA1 H(CC[5a]CH) +HE5 HAA2 H(CC[5a]CH) +HE5 HHA H(CC[5a]2) +HE5 HMA1 H(CC[5a]HH) +HE5 HMA2 H(CC[5a]HH) +HE5 HMA3 H(CC[5a]HH) +HE5 HHB H(CC[5a]2) +HE5 H2B1 H(C[5a]C[5a]2) +HE5 HAB1 H(CC[5a]HH) +HE5 HAB2 H(CC[5a]HH) +HE5 HAB3 H(CC[5a]HH) +HE5 HHC H(CC[5a]2) +HE5 H2C H(C[5a]C[5a]2) +HE5 HAC1 H(CC[5a]HH) +HE5 HAC2 H(CC[5a]HH) +HE5 HAC3 H(CC[5a]HH) +HE5 HHD H(CC[5a]2) +HE5 HMD1 H(CC[5a]HH) +HE5 HMD2 H(CC[5a]HH) +HE5 HMD3 H(CC[5a]HH) +HE5 HAD1 H(CC[5a]CH) +HE5 HAD2 H(CC[5a]CH) +HE5 HBD1 H(CCCH) +HE5 HBD2 H(CCCH) +HE5 H411 H(CHHO) +HE5 H412 H(CHHO) +HE5 H413 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HE5 O1A CGA deloc 1.220 0.020 1.220 0.020 -HE5 O2A CGA deloc 1.454 0.020 1.454 0.020 -HE5 CGA CBA single 1.510 0.020 1.510 0.020 -HE5 C40 O2A single 1.426 0.020 1.426 0.020 -HE5 H401 C40 single 1.089 0.010 0.989 0.005 -HE5 H402 C40 single 1.089 0.010 0.989 0.005 -HE5 H403 C40 single 1.089 0.010 0.989 0.005 -HE5 CBA CAA single 1.524 0.020 1.524 0.020 -HE5 HBA1 CBA single 1.089 0.010 0.989 0.005 -HE5 HBA2 CBA single 1.089 0.010 0.989 0.005 -HE5 CAA C2A single 1.510 0.020 1.510 0.020 -HE5 HAA1 CAA single 1.089 0.010 0.989 0.005 -HE5 HAA2 CAA single 1.089 0.010 0.989 0.005 -HE5 C2A C1A double 1.490 0.020 1.490 0.020 -HE5 C2A C3A single 1.490 0.020 1.490 0.020 -HE5 C1A CHA single 1.483 0.020 1.483 0.020 -HE5 C1A NA single 1.337 0.020 1.337 0.020 -HE5 CHA C4D double 1.483 0.020 1.483 0.020 -HE5 HHA CHA single 1.082 0.013 0.975 0.010 -HE5 C3A C4A double 1.490 0.020 1.490 0.020 -HE5 CMA C3A single 1.506 0.020 1.506 0.020 -HE5 HMA1 CMA single 1.089 0.010 0.989 0.005 -HE5 HMA2 CMA single 1.089 0.010 0.989 0.005 -HE5 HMA3 CMA single 1.089 0.010 0.989 0.005 -HE5 C4A NA single 1.337 0.020 1.337 0.020 -HE5 C4A CHB single 1.483 0.020 1.483 0.020 -HE5 NA ZN single 2.150 0.020 2.150 0.020 -HE5 CHB C1B double 1.340 0.020 1.340 0.020 -HE5 HHB CHB single 1.082 0.013 0.975 0.010 -HE5 C1B NB single 1.330 0.020 1.330 0.020 -HE5 C1B C2B single 1.510 0.020 1.510 0.020 -HE5 C2B C3B single 1.524 0.020 1.524 0.020 -HE5 H2B1 C2B single 1.089 0.010 0.989 0.005 -HE5 H2B2 C2B single 1.089 0.010 0.989 0.005 -HE5 C3B C4B single 1.500 0.020 1.500 0.020 -HE5 CAB C3B single 1.524 0.020 1.524 0.020 -HE5 H3B C3B single 1.089 0.010 0.989 0.005 -HE5 HAB1 CAB single 1.089 0.010 0.989 0.005 -HE5 HAB2 CAB single 1.089 0.010 0.989 0.005 -HE5 HAB3 CAB single 1.089 0.010 0.989 0.005 -HE5 NB ZN single 2.070 0.020 2.070 0.020 -HE5 NB C4B single 1.330 0.020 1.330 0.020 -HE5 ZN ND single 2.150 0.020 2.150 0.020 -HE5 ZN NC single 2.150 0.020 2.150 0.020 -HE5 ND C1D single 1.337 0.020 1.337 0.020 -HE5 ND C4D single 1.337 0.020 1.337 0.020 -HE5 C4D C3D single 1.490 0.020 1.490 0.020 -HE5 C4B CHC double 1.340 0.020 1.340 0.020 -HE5 CHC C1C single 1.483 0.020 1.483 0.020 -HE5 HHC CHC single 1.082 0.013 0.975 0.010 -HE5 C1C C2C double 1.387 0.020 1.387 0.020 -HE5 C1C NC single 1.337 0.020 1.337 0.020 -HE5 C2C C3C single 1.387 0.020 1.387 0.020 -HE5 H2C C2C single 1.082 0.013 0.975 0.010 -HE5 CAC C3C single 1.506 0.020 1.506 0.020 -HE5 C3C C4C double 1.490 0.020 1.490 0.020 -HE5 HAC1 CAC single 1.089 0.010 0.989 0.005 -HE5 HAC2 CAC single 1.089 0.010 0.989 0.005 -HE5 HAC3 CAC single 1.089 0.010 0.989 0.005 -HE5 NC C4C single 1.337 0.020 1.337 0.020 -HE5 C4C CHD single 1.483 0.020 1.483 0.020 -HE5 CHD C1D double 1.483 0.020 1.483 0.020 -HE5 HHD CHD single 1.082 0.013 0.975 0.010 -HE5 C1D C2D single 1.490 0.020 1.490 0.020 -HE5 CMD C2D single 1.506 0.020 1.506 0.020 -HE5 C2D C3D double 1.490 0.020 1.490 0.020 -HE5 HMD1 CMD single 1.089 0.010 0.989 0.005 -HE5 HMD2 CMD single 1.089 0.010 0.989 0.005 -HE5 HMD3 CMD single 1.089 0.010 0.989 0.005 -HE5 C3D CAD single 1.510 0.020 1.510 0.020 -HE5 CAD CBD single 1.524 0.020 1.524 0.020 -HE5 HAD1 CAD single 1.089 0.010 0.989 0.005 -HE5 HAD2 CAD single 1.089 0.010 0.989 0.005 -HE5 CBD CGD single 1.510 0.020 1.510 0.020 -HE5 HBD1 CBD single 1.089 0.010 0.989 0.005 -HE5 HBD2 CBD single 1.089 0.010 0.989 0.005 -HE5 CGD O1D deloc 1.220 0.020 1.220 0.020 -HE5 O2D CGD deloc 1.454 0.020 1.454 0.020 -HE5 C41 O2D single 1.426 0.020 1.426 0.020 -HE5 H411 C41 single 1.089 0.010 0.989 0.005 -HE5 H412 C41 single 1.089 0.010 0.989 0.005 -HE5 H413 C41 single 1.089 0.010 0.989 0.005 +HE5 NA ZN SING n 2.08 0.05 2.08 0.05 +HE5 NB ZN SING n 2.08 0.05 2.08 0.05 +HE5 ZN ND SING n 2.08 0.05 2.08 0.05 +HE5 ZN NC SING n 2.08 0.05 2.08 0.05 +HE5 O1A CGA DOUBLE n 1.205 0.0181 1.205 0.0181 +HE5 CGA O2A SINGLE n 1.333 0.0200 1.333 0.0200 +HE5 CGA CBA SINGLE n 1.502 0.0100 1.502 0.0100 +HE5 O2A C40 SINGLE n 1.447 0.0133 1.447 0.0133 +HE5 CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +HE5 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +HE5 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +HE5 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HE5 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HE5 C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HE5 CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HE5 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HE5 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HE5 C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +HE5 C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HE5 CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +HE5 C1B NB SINGLE y 1.353 0.0200 1.353 0.0200 +HE5 C1B C2B SINGLE y 1.389 0.0200 1.389 0.0200 +HE5 C2B C3B DOUBLE y 1.366 0.0100 1.366 0.0100 +HE5 C3B C4B SINGLE y 1.374 0.0200 1.374 0.0200 +HE5 C3B CAB SINGLE n 1.503 0.0100 1.503 0.0100 +HE5 NB C4B DOUBLE y 1.350 0.0200 1.350 0.0200 +HE5 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HE5 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HE5 C4D C3D DOUBLE y 1.374 0.0147 1.374 0.0147 +HE5 C4B CHC SINGLE n 1.393 0.0200 1.393 0.0200 +HE5 CHC C1C DOUBLE n 1.434 0.0200 1.434 0.0200 +HE5 C1C C2C SINGLE y 1.389 0.0200 1.389 0.0200 +HE5 C1C NC SINGLE y 1.353 0.0200 1.353 0.0200 +HE5 C2C C3C DOUBLE y 1.366 0.0100 1.366 0.0100 +HE5 C3C CAC SINGLE n 1.503 0.0100 1.503 0.0100 +HE5 C3C C4C SINGLE y 1.374 0.0200 1.374 0.0200 +HE5 NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +HE5 C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +HE5 CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HE5 C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HE5 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HE5 C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HE5 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HE5 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HE5 CBD CGD SINGLE n 1.502 0.0100 1.502 0.0100 +HE5 CGD O1D DOUBLE n 1.205 0.0181 1.205 0.0181 +HE5 CGD O2D SINGLE n 1.333 0.0200 1.333 0.0200 +HE5 O2D C41 SINGLE n 1.447 0.0133 1.447 0.0133 +HE5 C40 H401 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 C40 H402 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 C40 H403 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HE5 CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HE5 CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HE5 CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HE5 CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HE5 CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HE5 C2B H2B1 SINGLE n 1.085 0.0150 0.952 0.0200 +HE5 CAB HAB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAB HAB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAB HAB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HE5 C2C H2C SINGLE n 1.085 0.0150 0.952 0.0200 +HE5 CAC HAC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAC HAC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAC HAC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HE5 CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE5 CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HE5 CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HE5 CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HE5 CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HE5 C41 H411 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 C41 H412 SINGLE n 1.092 0.0100 0.971 0.0163 +HE5 C41 H413 SINGLE n 1.092 0.0100 0.971 0.0163 loop_ _chem_comp_angle.comp_id @@ -284,158 +360,152 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HE5 O1D CGD O2D 119.000 3.000 -HE5 O1D CGD CBD 120.500 3.000 -HE5 O2D CGD CBD 120.000 3.000 -HE5 CGD O2D C41 120.000 3.000 -HE5 O2D C41 H413 109.470 3.000 -HE5 O2D C41 H412 109.470 3.000 -HE5 O2D C41 H411 109.470 3.000 -HE5 H413 C41 H412 109.470 3.000 -HE5 H413 C41 H411 109.470 3.000 -HE5 H412 C41 H411 109.470 3.000 -HE5 CGD CBD HBD1 109.470 3.000 -HE5 CGD CBD HBD2 109.470 3.000 -HE5 CGD CBD CAD 109.470 3.000 -HE5 HBD1 CBD HBD2 107.900 3.000 -HE5 HBD1 CBD CAD 109.470 3.000 -HE5 HBD2 CBD CAD 109.470 3.000 -HE5 CBD CAD HAD1 109.470 3.000 -HE5 CBD CAD HAD2 109.470 3.000 -HE5 CBD CAD C3D 109.470 3.000 -HE5 HAD1 CAD HAD2 107.900 3.000 -HE5 HAD1 CAD C3D 109.470 3.000 -HE5 HAD2 CAD C3D 109.470 3.000 -HE5 CAD C3D C4D 126.000 3.000 -HE5 CAD C3D C2D 126.000 3.000 -HE5 C4D C3D C2D 108.000 3.000 -HE5 C3D C4D CHA 117.000 3.000 -HE5 C3D C4D ND 108.000 3.000 -HE5 CHA C4D ND 108.000 3.000 -HE5 C4D CHA HHA 120.000 3.000 -HE5 C4D CHA C1A 120.000 3.000 -HE5 HHA CHA C1A 120.000 3.000 -HE5 C3D C2D CMD 126.000 3.000 -HE5 C3D C2D C1D 108.000 3.000 -HE5 CMD C2D C1D 126.000 3.000 -HE5 C2D CMD HMD3 109.470 3.000 -HE5 C2D CMD HMD2 109.470 3.000 -HE5 C2D CMD HMD1 109.470 3.000 -HE5 HMD3 CMD HMD2 109.470 3.000 -HE5 HMD3 CMD HMD1 109.470 3.000 -HE5 HMD2 CMD HMD1 109.470 3.000 -HE5 C2D C1D ND 108.000 3.000 -HE5 C2D C1D CHD 117.000 3.000 -HE5 ND C1D CHD 108.000 3.000 -HE5 C1D ND ZN 108.000 3.000 -HE5 C1D ND C4D 108.000 3.000 -HE5 ZN ND C4D 108.000 3.000 -HE5 C1D CHD HHD 120.000 3.000 -HE5 C1D CHD C4C 120.000 3.000 -HE5 HHD CHD C4C 120.000 3.000 -HE5 CHD C4C C3C 117.000 3.000 -HE5 CHD C4C NC 108.000 3.000 -HE5 C3C C4C NC 108.000 3.000 -HE5 C4C C3C CAC 126.000 3.000 -HE5 C4C C3C C2C 108.000 3.000 -HE5 CAC C3C C2C 108.000 3.000 -HE5 C3C CAC HAC3 109.470 3.000 -HE5 C3C CAC HAC2 109.470 3.000 -HE5 C3C CAC HAC1 109.470 3.000 -HE5 HAC3 CAC HAC2 109.470 3.000 -HE5 HAC3 CAC HAC1 109.470 3.000 -HE5 HAC2 CAC HAC1 109.470 3.000 -HE5 C3C C2C H2C 126.000 3.000 -HE5 C3C C2C C1C 108.000 3.000 -HE5 H2C C2C C1C 126.000 3.000 -HE5 C4C NC ZN 108.000 3.000 -HE5 C4C NC C1C 108.000 3.000 -HE5 ZN NC C1C 108.000 3.000 -HE5 NC ZN NA 180.000 3.000 -HE5 NC ZN NB 90.000 3.000 -HE5 NC ZN ND 90.000 3.000 -HE5 NB ZN ND 180.000 3.000 -HE5 NA ZN NB 90.000 3.000 -HE5 NA ZN ND 90.000 3.000 -HE5 ZN NA C1A 108.000 3.000 -HE5 ZN NA C4A 108.000 3.000 -HE5 C1A NA C4A 108.000 3.000 -HE5 NA C1A C2A 108.000 3.000 -HE5 NA C1A CHA 108.000 3.000 -HE5 C2A C1A CHA 117.000 3.000 -HE5 NC C1C CHC 108.000 3.000 -HE5 NC C1C C2C 108.000 3.000 -HE5 CHC C1C C2C 108.000 3.000 -HE5 C1C CHC HHC 120.000 3.000 -HE5 C1C CHC C4B 120.000 3.000 -HE5 HHC CHC C4B 120.000 3.000 -HE5 CHC C4B C3B 120.000 3.000 -HE5 CHC C4B NB 116.500 3.000 -HE5 C3B C4B NB 116.500 3.000 -HE5 C4B C3B H3B 108.810 3.000 -HE5 C4B C3B CAB 109.470 3.000 -HE5 C4B C3B C2B 109.470 3.000 -HE5 H3B C3B CAB 108.340 3.000 -HE5 H3B C3B C2B 108.340 3.000 -HE5 CAB C3B C2B 111.000 3.000 -HE5 C3B CAB HAB3 109.470 3.000 -HE5 C3B CAB HAB2 109.470 3.000 -HE5 C3B CAB HAB1 109.470 3.000 -HE5 HAB3 CAB HAB2 109.470 3.000 -HE5 HAB3 CAB HAB1 109.470 3.000 -HE5 HAB2 CAB HAB1 109.470 3.000 -HE5 C3B C2B H2B2 109.470 3.000 -HE5 C3B C2B H2B1 109.470 3.000 -HE5 C3B C2B C1B 109.470 3.000 -HE5 H2B2 C2B H2B1 107.900 3.000 -HE5 H2B2 C2B C1B 109.470 3.000 -HE5 H2B1 C2B C1B 109.470 3.000 -HE5 C4B NB C1B 120.000 3.000 -HE5 C4B NB ZN 120.000 3.000 -HE5 C1B NB ZN 120.000 3.000 -HE5 NB C1B CHB 116.500 3.000 -HE5 NB C1B C2B 116.500 3.000 -HE5 CHB C1B C2B 120.000 3.000 -HE5 C1B CHB HHB 120.000 3.000 -HE5 C1B CHB C4A 120.000 3.000 -HE5 HHB CHB C4A 120.000 3.000 -HE5 CHB C4A C3A 117.000 3.000 -HE5 CHB C4A NA 108.000 3.000 -HE5 C3A C4A NA 108.000 3.000 -HE5 C4A C3A CMA 126.000 3.000 -HE5 C4A C3A C2A 108.000 3.000 -HE5 CMA C3A C2A 126.000 3.000 -HE5 C3A CMA HMA3 109.470 3.000 -HE5 C3A CMA HMA2 109.470 3.000 -HE5 C3A CMA HMA1 109.470 3.000 -HE5 HMA3 CMA HMA2 109.470 3.000 -HE5 HMA3 CMA HMA1 109.470 3.000 -HE5 HMA2 CMA HMA1 109.470 3.000 -HE5 C3A C2A CAA 126.000 3.000 -HE5 C3A C2A C1A 108.000 3.000 -HE5 CAA C2A C1A 126.000 3.000 -HE5 C2A CAA HAA1 109.470 3.000 -HE5 C2A CAA HAA2 109.470 3.000 -HE5 C2A CAA CBA 109.470 3.000 -HE5 HAA1 CAA HAA2 107.900 3.000 -HE5 HAA1 CAA CBA 109.470 3.000 -HE5 HAA2 CAA CBA 109.470 3.000 -HE5 CAA CBA HBA1 109.470 3.000 -HE5 CAA CBA HBA2 109.470 3.000 -HE5 CAA CBA CGA 109.470 3.000 -HE5 HBA1 CBA HBA2 107.900 3.000 -HE5 HBA1 CBA CGA 109.470 3.000 -HE5 HBA2 CBA CGA 109.470 3.000 -HE5 CBA CGA O1A 120.500 3.000 -HE5 CBA CGA O2A 120.000 3.000 -HE5 O1A CGA O2A 119.000 3.000 -HE5 CGA O2A C40 120.000 3.000 -HE5 O2A C40 H403 109.470 3.000 -HE5 O2A C40 H402 109.470 3.000 -HE5 O2A C40 H401 109.470 3.000 -HE5 H403 C40 H402 109.470 3.000 -HE5 H403 C40 H401 109.470 3.000 -HE5 H402 C40 H401 109.470 3.000 +HE5 ZN NA C1A 127.3755 5.0 +HE5 ZN NA C4A 127.3755 5.0 +HE5 ZN NB C1B 127.1845 5.0 +HE5 ZN NB C4B 127.1845 5.0 +HE5 ZN ND C1D 127.3755 5.0 +HE5 ZN ND C4D 127.3755 5.0 +HE5 ZN NC C1C 127.1845 5.0 +HE5 ZN NC C4C 127.1845 5.0 +HE5 O1A CGA O2A 123.104 1.50 +HE5 O1A CGA CBA 125.417 1.50 +HE5 O2A CGA CBA 111.475 1.50 +HE5 CGA O2A C40 115.992 2.02 +HE5 O2A C40 H401 109.391 1.50 +HE5 O2A C40 H402 109.391 1.50 +HE5 O2A C40 H403 109.391 1.50 +HE5 H401 C40 H402 109.526 2.98 +HE5 H401 C40 H403 109.526 2.98 +HE5 H402 C40 H403 109.526 2.98 +HE5 CGA CBA CAA 113.785 2.65 +HE5 CGA CBA HBA1 109.053 1.50 +HE5 CGA CBA HBA2 109.053 1.50 +HE5 CAA CBA HBA1 108.790 1.50 +HE5 CAA CBA HBA2 108.790 1.50 +HE5 HBA1 CBA HBA2 107.505 1.50 +HE5 CBA CAA C2A 113.932 3.00 +HE5 CBA CAA HAA1 108.631 1.50 +HE5 CBA CAA HAA2 108.631 1.50 +HE5 C2A CAA HAA1 109.001 1.50 +HE5 C2A CAA HAA2 109.001 1.50 +HE5 HAA1 CAA HAA2 107.419 2.31 +HE5 CAA C2A C1A 125.377 3.00 +HE5 CAA C2A C3A 125.990 1.50 +HE5 C1A C2A C3A 108.632 3.00 +HE5 C2A C1A CHA 128.506 3.00 +HE5 C2A C1A NA 108.743 1.50 +HE5 CHA C1A NA 122.751 3.00 +HE5 C1A CHA C4D 124.237 3.00 +HE5 C1A CHA HHA 117.882 3.00 +HE5 C4D CHA HHA 117.882 3.00 +HE5 C2A C3A C4A 108.632 3.00 +HE5 C2A C3A CMA 124.744 3.00 +HE5 C4A C3A CMA 126.624 1.50 +HE5 C3A CMA HMA1 109.572 1.50 +HE5 C3A CMA HMA2 109.572 1.50 +HE5 C3A CMA HMA3 109.572 1.50 +HE5 HMA1 CMA HMA2 109.322 1.87 +HE5 HMA1 CMA HMA3 109.322 1.87 +HE5 HMA2 CMA HMA3 109.322 1.87 +HE5 C3A C4A NA 108.743 1.50 +HE5 C3A C4A CHB 128.506 3.00 +HE5 NA C4A CHB 122.751 3.00 +HE5 C1A NA C4A 105.249 3.00 +HE5 C4A CHB C1B 124.237 3.00 +HE5 C4A CHB HHB 117.882 3.00 +HE5 C1B CHB HHB 117.882 3.00 +HE5 CHB C1B NB 122.264 3.00 +HE5 CHB C1B C2B 128.453 3.00 +HE5 NB C1B C2B 109.282 2.03 +HE5 C1B C2B C3B 107.359 3.00 +HE5 C1B C2B H2B1 127.148 1.50 +HE5 C3B C2B H2B1 125.493 1.50 +HE5 C2B C3B C4B 108.602 3.00 +HE5 C2B C3B CAB 123.836 3.00 +HE5 C4B C3B CAB 127.562 1.50 +HE5 C3B CAB HAB1 109.464 1.50 +HE5 C3B CAB HAB2 109.464 1.50 +HE5 C3B CAB HAB3 109.464 1.50 +HE5 HAB1 CAB HAB2 109.322 1.87 +HE5 HAB1 CAB HAB3 109.322 1.87 +HE5 HAB2 CAB HAB3 109.322 1.87 +HE5 C1B NB C4B 105.631 3.00 +HE5 C1D ND C4D 105.249 3.00 +HE5 CHA C4D ND 122.751 3.00 +HE5 CHA C4D C3D 128.506 3.00 +HE5 ND C4D C3D 108.743 1.50 +HE5 C3B C4B NB 109.126 1.50 +HE5 C3B C4B CHC 128.314 3.00 +HE5 NB C4B CHC 122.560 3.00 +HE5 C4B CHC C1C 124.237 3.00 +HE5 C4B CHC HHC 117.882 3.00 +HE5 C1C CHC HHC 117.882 3.00 +HE5 CHC C1C C2C 128.453 3.00 +HE5 CHC C1C NC 122.264 3.00 +HE5 C2C C1C NC 109.282 2.03 +HE5 C1C C2C C3C 107.359 3.00 +HE5 C1C C2C H2C 127.148 1.50 +HE5 C3C C2C H2C 125.493 1.50 +HE5 C2C C3C CAC 123.836 3.00 +HE5 C2C C3C C4C 108.602 3.00 +HE5 CAC C3C C4C 127.562 1.50 +HE5 C3C CAC HAC1 109.464 1.50 +HE5 C3C CAC HAC2 109.464 1.50 +HE5 C3C CAC HAC3 109.464 1.50 +HE5 HAC1 CAC HAC2 109.322 1.87 +HE5 HAC1 CAC HAC3 109.322 1.87 +HE5 HAC2 CAC HAC3 109.322 1.87 +HE5 C1C NC C4C 105.631 3.00 +HE5 C3C C4C NC 109.126 1.50 +HE5 C3C C4C CHD 128.314 3.00 +HE5 NC C4C CHD 122.560 3.00 +HE5 C4C CHD C1D 124.237 3.00 +HE5 C4C CHD HHD 117.882 3.00 +HE5 C1D CHD HHD 117.882 3.00 +HE5 ND C1D CHD 122.751 3.00 +HE5 ND C1D C2D 108.743 1.50 +HE5 CHD C1D C2D 128.506 3.00 +HE5 C1D C2D CMD 126.624 1.50 +HE5 C1D C2D C3D 108.632 3.00 +HE5 CMD C2D C3D 124.744 3.00 +HE5 C2D CMD HMD1 109.572 1.50 +HE5 C2D CMD HMD2 109.572 1.50 +HE5 C2D CMD HMD3 109.572 1.50 +HE5 HMD1 CMD HMD2 109.322 1.87 +HE5 HMD1 CMD HMD3 109.322 1.87 +HE5 HMD2 CMD HMD3 109.322 1.87 +HE5 C4D C3D C2D 108.632 3.00 +HE5 C4D C3D CAD 125.377 3.00 +HE5 C2D C3D CAD 125.990 1.50 +HE5 C3D CAD CBD 113.932 3.00 +HE5 C3D CAD HAD1 109.001 1.50 +HE5 C3D CAD HAD2 109.001 1.50 +HE5 CBD CAD HAD1 108.631 1.50 +HE5 CBD CAD HAD2 108.631 1.50 +HE5 HAD1 CAD HAD2 107.419 2.31 +HE5 CAD CBD CGD 113.785 2.65 +HE5 CAD CBD HBD1 108.790 1.50 +HE5 CAD CBD HBD2 108.790 1.50 +HE5 CGD CBD HBD1 109.053 1.50 +HE5 CGD CBD HBD2 109.053 1.50 +HE5 HBD1 CBD HBD2 107.505 1.50 +HE5 CBD CGD O1D 125.419 1.50 +HE5 CBD CGD O2D 111.475 1.50 +HE5 O1D CGD O2D 123.102 1.50 +HE5 CGD O2D C41 115.992 2.02 +HE5 O2D C41 H411 109.391 1.50 +HE5 O2D C41 H412 109.391 1.50 +HE5 O2D C41 H413 109.391 1.50 +HE5 H411 C41 H412 109.526 2.98 +HE5 H411 C41 H413 109.526 2.98 +HE5 H412 C41 H413 109.526 2.98 +HE5 ND ZN NB 180.0 5.0 +HE5 ND ZN NC 90.0 5.0 +HE5 ND ZN NA 90.0 5.0 +HE5 NB ZN NC 90.0 5.0 +HE5 NB ZN NA 90.0 5.0 +HE5 NC ZN NA 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -447,140 +517,169 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HE5 var_1 O1D CGD O2D C41 88.442 20.000 1 -HE5 var_2 CGD O2D C41 H411 59.327 20.000 1 -HE5 var_3 O1D CGD CBD CAD 60.267 20.000 3 -HE5 var_4 CGD CBD CAD C3D 114.638 20.000 3 -HE5 var_5 CBD CAD C3D C2D -102.554 20.000 2 -HE5 CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -HE5 var_6 C3D C4D CHA C1A 180.000 20.000 1 -HE5 CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -HE5 var_7 C3D C2D CMD HMD1 80.305 20.000 1 -HE5 CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -HE5 CONST_4 C2D C1D ND ZN 180.000 0.000 0 -HE5 CONST_5 C1D ND C4D C3D 0.000 0.000 0 -HE5 var_8 C2D C1D CHD C4C 180.000 20.000 1 -HE5 var_9 C1D CHD C4C NC 0.000 20.000 1 -HE5 CONST_6 CHD C4C C3C C2C 180.000 0.000 0 -HE5 var_10 C4C C3C CAC HAC1 84.910 20.000 1 -HE5 CONST_7 C4C C3C C2C C1C 0.000 0.000 0 -HE5 CONST_8 CHD C4C NC C1C 180.000 0.000 0 -HE5 var_11 C1C NC ZN NB 0.000 20.000 1 -HE5 var_12 C1D ND ZN NC 0.000 20.000 1 -HE5 var_13 C4A NA ZN NB 0.000 20.000 1 -HE5 CONST_9 ZN NA C1A C2A 180.000 0.000 0 -HE5 var_14 NA C1A CHA C4D 0.000 20.000 1 -HE5 CONST_10 C4C NC C1C CHC 180.000 0.000 0 -HE5 CONST_11 NC C1C C2C C3C 0.000 0.000 0 -HE5 var_15 NC C1C CHC C4B 0.000 20.000 1 -HE5 var_16 C1C CHC C4B NB 0.000 20.000 1 -HE5 var_17 CHC C4B C3B C2B 180.000 20.000 3 -HE5 var_18 C4B C3B CAB HAB1 145.105 20.000 3 -HE5 var_19 C4B C3B C2B C1B 0.000 20.000 3 -HE5 CONST_12 CHC C4B NB C1B 180.000 0.000 0 -HE5 var_20 C4B NB ZN NC 0.000 20.000 1 -HE5 CONST_13 C4B NB C1B CHB 180.000 0.000 0 -HE5 var_21 NB C1B C2B C3B 0.000 20.000 3 -HE5 var_22 NB C1B CHB C4A 0.000 20.000 1 -HE5 var_23 C1B CHB C4A C3A 180.000 20.000 1 -HE5 CONST_14 CHB C4A NA ZN 0.000 0.000 0 -HE5 CONST_15 CHB C4A C3A C2A 180.000 0.000 0 -HE5 var_24 C4A C3A CMA HMA1 -78.801 20.000 1 -HE5 CONST_16 C4A C3A C2A CAA 180.000 0.000 0 -HE5 CONST_17 C3A C2A C1A NA 0.000 0.000 0 -HE5 var_25 C3A C2A CAA CBA -41.784 20.000 2 -HE5 var_26 C2A CAA CBA CGA -53.620 20.000 3 -HE5 var_27 CAA CBA CGA O2A 137.770 20.000 3 -HE5 var_28 CBA CGA O2A C40 74.850 20.000 1 -HE5 var_29 CGA O2A C40 H401 68.528 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HE5 chir_01 C3B C2B CAB C4B positiv -HE5 chir_02 ZN NC NA NB cross2 +HE5 const_0 C3A C4A NA C1A 0.000 0.0 1 +HE5 sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 +HE5 sp2_sp2_2 NA C4A CHB HHB 180.000 5.0 2 +HE5 sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +HE5 sp2_sp2_4 NB C1B CHB HHB 180.000 5.0 2 +HE5 const_1 NB C1B C2B C3B 0.000 0.0 1 +HE5 const_2 CHB C1B C2B H2B1 0.000 0.0 1 +HE5 const_3 C2B C1B NB C4B 0.000 0.0 1 +HE5 const_4 C1B C2B C3B C4B 0.000 0.0 1 +HE5 const_5 H2B1 C2B C3B CAB 0.000 0.0 1 +HE5 sp2_sp3_1 C2B C3B CAB HAB1 150.000 20.0 6 +HE5 const_6 C2B C3B C4B NB 0.000 0.0 1 +HE5 const_7 CAB C3B C4B CHC 0.000 0.0 1 +HE5 const_8 C3B C4B NB C1B 0.000 0.0 1 +HE5 const_9 C3D C4D ND C1D 0.000 0.0 1 +HE5 const_10 C2D C1D ND C4D 0.000 0.0 1 +HE5 sp2_sp2_5 O1A CGA O2A C40 180.000 5.0 2 +HE5 sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +HE5 const_11 C2D C3D C4D ND 0.000 0.0 1 +HE5 const_12 CAD C3D C4D CHA 0.000 0.0 1 +HE5 sp2_sp2_6 C3B C4B CHC C1C 180.000 5.0 2 +HE5 sp2_sp2_7 NB C4B CHC HHC 180.000 5.0 2 +HE5 sp2_sp2_8 C2C C1C CHC C4B 180.000 5.0 2 +HE5 sp2_sp2_9 NC C1C CHC HHC 180.000 5.0 2 +HE5 const_13 NC C1C C2C C3C 0.000 0.0 1 +HE5 const_14 CHC C1C C2C H2C 0.000 0.0 1 +HE5 const_15 C2C C1C NC C4C 0.000 0.0 1 +HE5 const_16 C1C C2C C3C C4C 0.000 0.0 1 +HE5 const_17 H2C C2C C3C CAC 0.000 0.0 1 +HE5 sp2_sp3_3 C2C C3C CAC HAC1 150.000 20.0 6 +HE5 const_18 C2C C3C C4C NC 0.000 0.0 1 +HE5 const_19 CAC C3C C4C CHD 0.000 0.0 1 +HE5 const_20 C3C C4C NC C1C 0.000 0.0 1 +HE5 sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +HE5 sp2_sp2_11 NC C4C CHD HHD 180.000 5.0 2 +HE5 sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +HE5 sp2_sp2_13 ND C1D CHD HHD 180.000 5.0 2 +HE5 sp2_sp3_4 H401 C40 O2A CGA -60.000 20.0 3 +HE5 const_21 ND C1D C2D C3D 0.000 0.0 1 +HE5 const_22 CHD C1D C2D CMD 0.000 0.0 1 +HE5 sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HE5 const_23 C1D C2D C3D C4D 0.000 0.0 1 +HE5 const_24 CMD C2D C3D CAD 0.000 0.0 1 +HE5 sp2_sp3_6 C4D C3D CAD CBD -90.000 20.0 6 +HE5 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HE5 sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HE5 sp2_sp2_14 CBD CGD O2D C41 180.000 5.0 2 +HE5 sp2_sp3_8 H411 C41 O2D CGD -60.000 20.0 3 +HE5 sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +HE5 sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +HE5 const_25 NA C1A C2A C3A 0.000 0.0 1 +HE5 const_26 CHA C1A C2A CAA 0.000 0.0 1 +HE5 const_27 C1A C2A C3A C4A 0.000 0.0 1 +HE5 const_28 CAA C2A C3A CMA 0.000 0.0 1 +HE5 const_29 C2A C1A NA C4A 0.000 0.0 1 +HE5 sp2_sp2_15 C2A C1A CHA C4D 180.000 5.0 2 +HE5 sp2_sp2_16 NA C1A CHA HHA 180.000 5.0 2 +HE5 sp2_sp2_17 C3D C4D CHA C1A 180.000 5.0 2 +HE5 sp2_sp2_18 ND C4D CHA HHA 180.000 5.0 2 +HE5 sp2_sp3_10 C2A C3A CMA HMA1 150.000 20.0 6 +HE5 const_30 C2A C3A C4A NA 0.000 0.0 1 +HE5 const_31 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HE5 plan-1 CGA 0.020 -HE5 plan-1 O1A 0.020 -HE5 plan-1 O2A 0.020 -HE5 plan-1 CBA 0.020 -HE5 plan-2 C2A 0.020 -HE5 plan-2 CAA 0.020 -HE5 plan-2 C1A 0.020 -HE5 plan-2 C3A 0.020 -HE5 plan-2 C4A 0.020 -HE5 plan-2 NA 0.020 -HE5 plan-2 CHA 0.020 -HE5 plan-2 CMA 0.020 -HE5 plan-2 CHB 0.020 -HE5 plan-2 ZN 0.020 -HE5 plan-2 HHA 0.020 -HE5 plan-2 HHB 0.020 -HE5 plan-3 CHA 0.020 -HE5 plan-3 C1A 0.020 -HE5 plan-3 C4D 0.020 -HE5 plan-3 HHA 0.020 -HE5 plan-4 CHB 0.020 -HE5 plan-4 C4A 0.020 -HE5 plan-4 C1B 0.020 -HE5 plan-4 HHB 0.020 -HE5 plan-5 C1B 0.020 -HE5 plan-5 CHB 0.020 -HE5 plan-5 C2B 0.020 -HE5 plan-5 NB 0.020 -HE5 plan-5 HHB 0.020 -HE5 plan-6 NB 0.020 -HE5 plan-6 C1B 0.020 -HE5 plan-6 ZN 0.020 -HE5 plan-6 C4B 0.020 -HE5 plan-7 ND 0.020 -HE5 plan-7 ZN 0.020 -HE5 plan-7 C4D 0.020 -HE5 plan-7 C1D 0.020 -HE5 plan-7 C2D 0.020 -HE5 plan-7 C3D 0.020 -HE5 plan-7 CHA 0.020 -HE5 plan-7 CHD 0.020 -HE5 plan-7 CMD 0.020 -HE5 plan-7 CAD 0.020 -HE5 plan-7 HHA 0.020 -HE5 plan-7 HHD 0.020 -HE5 plan-8 C4B 0.020 -HE5 plan-8 C3B 0.020 -HE5 plan-8 NB 0.020 -HE5 plan-8 CHC 0.020 -HE5 plan-8 HHC 0.020 -HE5 plan-9 CHC 0.020 -HE5 plan-9 C4B 0.020 -HE5 plan-9 C1C 0.020 -HE5 plan-9 HHC 0.020 -HE5 plan-10 C1C 0.020 -HE5 plan-10 CHC 0.020 -HE5 plan-10 C2C 0.020 -HE5 plan-10 NC 0.020 -HE5 plan-10 C3C 0.020 -HE5 plan-10 C4C 0.020 -HE5 plan-10 H2C 0.020 -HE5 plan-10 CAC 0.020 -HE5 plan-10 ZN 0.020 -HE5 plan-10 CHD 0.020 -HE5 plan-10 HHC 0.020 -HE5 plan-10 HHD 0.020 -HE5 plan-11 CHD 0.020 -HE5 plan-11 C4C 0.020 -HE5 plan-11 C1D 0.020 -HE5 plan-11 HHD 0.020 -HE5 plan-12 CGD 0.020 -HE5 plan-12 CBD 0.020 -HE5 plan-12 O1D 0.020 -HE5 plan-12 O2D 0.020 +HE5 plan-4 ZN 0.020 +HE5 plan-1 C1A 0.020 +HE5 plan-1 C2A 0.020 +HE5 plan-1 C3A 0.020 +HE5 plan-1 C4A 0.020 +HE5 plan-1 CAA 0.020 +HE5 plan-1 CHA 0.020 +HE5 plan-1 CHB 0.020 +HE5 plan-1 CMA 0.020 +HE5 plan-1 NA 0.020 +HE5 plan-2 C1B 0.020 +HE5 plan-2 C2B 0.020 +HE5 plan-2 C3B 0.020 +HE5 plan-2 C4B 0.020 +HE5 plan-2 CAB 0.020 +HE5 plan-2 CHB 0.020 +HE5 plan-2 CHC 0.020 +HE5 plan-2 H2B1 0.020 +HE5 plan-2 NB 0.020 +HE5 plan-3 C1D 0.020 +HE5 plan-3 C2D 0.020 +HE5 plan-3 C3D 0.020 +HE5 plan-3 C4D 0.020 +HE5 plan-3 CAD 0.020 +HE5 plan-3 CHA 0.020 +HE5 plan-3 CHD 0.020 +HE5 plan-3 CMD 0.020 +HE5 plan-3 ND 0.020 +HE5 plan-4 C1C 0.020 +HE5 plan-4 C2C 0.020 +HE5 plan-4 C3C 0.020 +HE5 plan-4 C4C 0.020 +HE5 plan-4 CAC 0.020 +HE5 plan-4 CHC 0.020 +HE5 plan-4 CHD 0.020 +HE5 plan-4 H2C 0.020 +HE5 plan-4 NC 0.020 +HE5 plan-5 CBA 0.020 +HE5 plan-5 CGA 0.020 +HE5 plan-5 O1A 0.020 +HE5 plan-5 O2A 0.020 +HE5 plan-6 C1A 0.020 +HE5 plan-6 C4D 0.020 +HE5 plan-6 CHA 0.020 +HE5 plan-6 HHA 0.020 +HE5 plan-7 C1B 0.020 +HE5 plan-7 C4A 0.020 +HE5 plan-7 CHB 0.020 +HE5 plan-7 HHB 0.020 +HE5 plan-8 C1C 0.020 +HE5 plan-8 C4B 0.020 +HE5 plan-8 CHC 0.020 +HE5 plan-8 HHC 0.020 +HE5 plan-9 C1D 0.020 +HE5 plan-9 C4C 0.020 +HE5 plan-9 CHD 0.020 +HE5 plan-9 HHD 0.020 +HE5 plan-10 CBD 0.020 +HE5 plan-10 CGD 0.020 +HE5 plan-10 O1D 0.020 +HE5 plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HE5 ring-1 C2A YES +HE5 ring-1 C1A YES +HE5 ring-1 C3A YES +HE5 ring-1 C4A YES +HE5 ring-1 NA YES +HE5 ring-2 C1B YES +HE5 ring-2 C2B YES +HE5 ring-2 C3B YES +HE5 ring-2 NB YES +HE5 ring-2 C4B YES +HE5 ring-3 ND YES +HE5 ring-3 C4D YES +HE5 ring-3 C1D YES +HE5 ring-3 C2D YES +HE5 ring-3 C3D YES +HE5 ring-4 C1C YES +HE5 ring-4 C2C YES +HE5 ring-4 C3C YES +HE5 ring-4 NC YES +HE5 ring-4 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HE5 acedrg 292 'dictionary generator' +HE5 'acedrg_database' 12 'data source' +HE5 rdkit 2019.09.1 'Chemoinformatics tool' +HE5 servalcat 0.4.69 'optimization tool' +HE5 metalCoord 0.1.19 'metal coordination analysis' diff --git a/h/HE6.cif b/h/HE6.cif index e6dcc0d994..f7cffec674 100644 --- a/h/HE6.cif +++ b/h/HE6.cif @@ -7,77 +7,79 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HE6 HE6 '6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHY' NON-POLYMER 59 37 . +HE6 HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN NON-POLYMER 58 36 . data_comp_HE6 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HE6 O2D O OC -0.500 0.000 0.000 0.000 -HE6 CAD C C 0.000 0.186 -0.141 1.229 -HE6 O1D O OC -0.500 1.325 0.039 1.713 -HE6 C2D C CR5 0.000 -0.773 -1.043 2.014 -HE6 C1D C CR5 0.000 -0.511 -1.717 3.146 -HE6 CHD C C1 0.000 0.706 -1.805 3.778 -HE6 HHD H H 0.000 1.521 -1.248 3.347 -HE6 C4A C CR5 0.000 0.981 -2.535 4.906 -HE6 C3A C CR5 0.000 2.202 -2.590 5.501 -HE6 CAA C C 0.000 3.469 -1.845 5.050 -HE6 O2A O OC -0.500 3.663 -1.648 3.830 -HE6 O1A O OC -0.500 3.939 -1.080 5.922 -HE6 C2A C CR5 0.000 2.074 -3.355 6.624 -HE6 CMA C CH3 0.000 3.127 -3.539 7.694 -HE6 HMA3 H H 0.000 2.819 -3.049 8.582 -HE6 HMA2 H H 0.000 3.258 -4.572 7.888 -HE6 HMA1 H H 0.000 4.044 -3.123 7.363 -HE6 C1A C CR5 0.000 0.784 -3.767 6.710 -HE6 NA N NR5 0.000 0.067 -3.292 5.630 -HE6 ND N NR5 0.000 -1.633 -2.409 3.574 -HE6 FE FE FE 0.000 -1.804 -3.575 5.169 -HE6 NB N NR5 0.000 -1.930 -4.805 6.656 -HE6 C4B C CR5 0.000 -1.486 -6.102 6.730 -HE6 C3B C CR5 0.000 -1.664 -6.579 7.967 -HE6 CNB C CH3 0.000 -1.406 -8.005 8.436 -HE6 HNB3 H H 0.000 -2.015 -8.677 7.886 -HE6 HNB2 H H 0.000 -0.386 -8.252 8.283 -HE6 HNB1 H H 0.000 -1.636 -8.089 9.467 -HE6 C2B C CR5 0.000 -2.235 -5.608 8.706 -HE6 CMB C CH3 0.000 -2.766 -5.812 10.112 -HE6 HMB3 H H 0.000 -2.361 -5.074 10.756 -HE6 HMB2 H H 0.000 -3.823 -5.733 10.108 -HE6 HMB1 H H 0.000 -2.488 -6.773 10.461 -HE6 C1B C CR5 0.000 -2.385 -4.512 7.933 -HE6 CHA C C1 0.000 -1.019 -6.851 5.696 -HE6 HHA H H 0.000 -1.107 -7.710 5.052 -HE6 C3D C CR5 0.000 -2.082 -1.216 1.741 -HE6 CMD C CH3 0.000 -2.923 -0.506 0.683 -HE6 HMD3 H H 0.000 -3.403 -1.223 0.066 -HE6 HMD2 H H 0.000 -3.657 0.097 1.155 -HE6 HMD1 H H 0.000 -2.300 0.109 0.084 -HE6 C4D C CR5 0.000 -2.596 -2.064 2.647 -HE6 CHC C C1 0.000 -3.867 -2.596 2.590 -HE6 HHC H H 0.000 -4.526 -2.262 1.807 -HE6 C1C C CR5 0.000 -4.332 -3.527 3.478 -HE6 C2C C CR5 0.000 -5.469 -4.240 3.311 -HE6 CMC C CH3 0.000 -6.415 -4.191 2.098 -HE6 HMC3 H H 0.000 -6.793 -3.207 1.975 -HE6 HMC2 H H 0.000 -5.889 -4.472 1.219 -HE6 HMC1 H H 0.000 -7.226 -4.859 2.246 -HE6 C3C C CR5 0.000 -5.595 -5.027 4.390 -HE6 CNC C CH3 0.000 -6.806 -5.865 4.714 -HE6 HNC3 H H 0.000 -6.514 -6.877 4.832 -HE6 HNC2 H H 0.000 -7.246 -5.518 5.613 -HE6 HNC1 H H 0.000 -7.509 -5.791 3.926 -HE6 C4C C CR5 0.000 -4.509 -4.890 5.168 -HE6 NC N NT 0.000 -3.673 -3.937 4.616 -HE6 CHB C C1 0.000 -4.209 -5.659 6.289 -HE6 HHB H H 0.000 -4.659 -6.618 6.483 +HE6 FE FE FE FE 2.00 25.042 24.724 5.936 +HE6 NA NA N NRD5 -1 25.959 26.436 6.528 +HE6 NB NB N NRD5 0 25.797 23.787 7.571 +HE6 NC NC N NRD5 -1 24.106 23.023 5.341 +HE6 ND ND N NRD5 0 24.310 25.672 4.299 +HE6 C1A C1A C CR5 0 26.936 26.569 7.472 +HE6 CHA CHA C C1 0 27.393 25.487 8.229 +HE6 C4D C4D C CR5 0 23.705 25.105 3.216 +HE6 C1B C1B C CR5 0 25.379 22.585 8.057 +HE6 CHB CHB C C1 0 24.411 21.807 7.412 +HE6 C4A C4A C CR5 0 25.727 27.709 6.017 +HE6 C1C C1C C CR5 0 23.594 22.757 4.104 +HE6 CHC CHC C C1 0 23.545 23.723 3.089 +HE6 C4B C4B C CR5 0 26.769 24.246 8.410 +HE6 C1D C1D C CR5 0 24.255 27.050 4.108 +HE6 CHD CHD C C1 0 24.817 27.984 4.988 +HE6 C4C C4C C CR5 0 23.956 21.897 6.091 +HE6 C2A C2A C CR5 0 27.323 27.903 7.570 +HE6 CMA CMA C CH3 0 28.356 28.492 8.489 +HE6 C3A C3A C CR5 0 26.564 28.631 6.627 +HE6 CAA CAA C C 0 26.670 30.095 6.389 +HE6 O1A O1A O O 0 26.051 30.862 7.162 +HE6 O2A O2A O OC -1 27.371 30.484 5.428 +HE6 C2B C2B C CR5 0 26.092 22.286 9.192 +HE6 CMB CMB C CH3 0 25.971 21.061 10.061 +HE6 C3B C3B C CR5 0 26.946 23.347 9.431 +HE6 CNB CNB C CH3 0 27.904 23.443 10.589 +HE6 C2C C2C C CR5 0 23.133 21.465 4.077 +HE6 CMC CMC C CH3 0 22.480 20.739 2.927 +HE6 C3C C3C C CR5 0 23.370 20.920 5.325 +HE6 CNC CNC C CH3 0 23.033 19.507 5.729 +HE6 C2D C2D C CR5 0 23.616 27.342 2.912 +HE6 CMD CMD C CH3 0 22.512 25.919 1.056 +HE6 C3D C3D C CR5 0 23.245 26.099 2.356 +HE6 CAD CAD C C 0 23.335 28.668 2.300 +HE6 O1D O1D O O 0 22.423 29.364 2.801 +HE6 O2D O2D O OC -1 24.026 29.018 1.317 +HE6 HHA HHA H H 0 28.158 25.651 8.761 +HE6 HHB HHB H H 0 24.101 21.058 7.900 +HE6 HHC HHC H H 0 23.271 23.423 2.235 +HE6 HHD HHD H H 0 24.644 28.897 4.805 +HE6 HMA1 HMA1 H H 0 28.755 29.276 8.078 +HE6 HMA2 HMA2 H H 0 29.054 27.840 8.662 +HE6 HMA3 HMA3 H H 0 27.939 28.746 9.328 +HE6 HMB1 HMB1 H H 0 26.853 20.742 10.311 +HE6 HMB2 HMB2 H H 0 25.511 20.354 9.583 +HE6 HMB3 HMB3 H H 0 25.470 21.280 10.864 +HE6 HNB1 HNB1 H H 0 27.450 23.209 11.415 +HE6 HNB2 HNB2 H H 0 28.245 24.347 10.669 +HE6 HNB3 HNB3 H H 0 28.647 22.833 10.448 +HE6 HMC1 HMC1 H H 0 22.879 19.860 2.821 +HE6 HMC2 HMC2 H H 0 22.602 21.236 2.104 +HE6 HMC3 HMC3 H H 0 21.530 20.641 3.103 +HE6 HNC1 HNC1 H H 0 22.138 19.280 5.429 +HE6 HNC2 HNC2 H H 0 23.069 19.415 6.693 +HE6 HNC3 HNC3 H H 0 23.671 18.895 5.327 +HE6 HMD1 HMD1 H H 0 21.902 26.662 0.917 +HE6 HMD2 HMD2 H H 0 22.003 25.093 1.075 +HE6 HMD3 HMD3 H H 0 23.150 25.887 0.324 loop_ _chem_comp_tree.comp_id @@ -85,149 +87,213 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HE6 O2D n/a CAD START -HE6 CAD O2D C2D . -HE6 O1D CAD . . -HE6 C2D CAD C3D . -HE6 C1D C2D ND . -HE6 CHD C1D C4A . -HE6 HHD CHD . . -HE6 C4A CHD NA . -HE6 C3A C4A C2A . -HE6 CAA C3A O1A . -HE6 O2A CAA . . -HE6 O1A CAA . . -HE6 C2A C3A C1A . -HE6 CMA C2A HMA1 . -HE6 HMA3 CMA . . -HE6 HMA2 CMA . . -HE6 HMA1 CMA . . -HE6 C1A C2A . . -HE6 NA C4A . . -HE6 ND C1D FE . -HE6 FE ND NB . -HE6 NB FE C4B . -HE6 C4B NB CHA . -HE6 C3B C4B C2B . -HE6 CNB C3B HNB1 . -HE6 HNB3 CNB . . -HE6 HNB2 CNB . . -HE6 HNB1 CNB . . -HE6 C2B C3B C1B . -HE6 CMB C2B HMB1 . -HE6 HMB3 CMB . . -HE6 HMB2 CMB . . -HE6 HMB1 CMB . . -HE6 C1B C2B . . -HE6 CHA C4B HHA . -HE6 HHA CHA . . -HE6 C3D C2D C4D . -HE6 CMD C3D HMD1 . -HE6 HMD3 CMD . . -HE6 HMD2 CMD . . -HE6 HMD1 CMD . . -HE6 C4D C3D CHC . -HE6 CHC C4D C1C . -HE6 HHC CHC . . -HE6 C1C CHC C2C . -HE6 C2C C1C C3C . -HE6 CMC C2C HMC1 . -HE6 HMC3 CMC . . -HE6 HMC2 CMC . . -HE6 HMC1 CMC . . -HE6 C3C C2C C4C . -HE6 CNC C3C HNC1 . -HE6 HNC3 CNC . . -HE6 HNC2 CNC . . -HE6 HNC1 CNC . . -HE6 C4C C3C CHB . -HE6 NC C4C . . -HE6 CHB C4C HHB . -HE6 HHB CHB . END -HE6 FE NA . ADD -HE6 FE NC . ADD -HE6 NA C1A . ADD -HE6 NB C1B . ADD -HE6 NC C1C . ADD -HE6 ND C4D . ADD -HE6 C1A CHA . ADD -HE6 C1B CHB . ADD +HE6 O2D n/a CAD START +HE6 CAD O2D C2D . +HE6 O1D CAD . . +HE6 C2D CAD C3D . +HE6 C1D C2D ND . +HE6 CHD C1D C4A . +HE6 HHD CHD . . +HE6 C4A CHD NA . +HE6 C3A C4A C2A . +HE6 CAA C3A O1A . +HE6 O2A CAA . . +HE6 O1A CAA . . +HE6 C2A C3A C1A . +HE6 CMA C2A HMA1 . +HE6 HMA3 CMA . . +HE6 HMA2 CMA . . +HE6 HMA1 CMA . . +HE6 C1A C2A . . +HE6 NA C4A . . +HE6 ND C1D FE . +HE6 FE ND NB . +HE6 NB FE C4B . +HE6 C4B NB CHA . +HE6 C3B C4B C2B . +HE6 CNB C3B HNB1 . +HE6 HNB3 CNB . . +HE6 HNB2 CNB . . +HE6 HNB1 CNB . . +HE6 C2B C3B C1B . +HE6 CMB C2B HMB1 . +HE6 HMB3 CMB . . +HE6 HMB2 CMB . . +HE6 HMB1 CMB . . +HE6 C1B C2B . . +HE6 CHA C4B HHA . +HE6 HHA CHA . . +HE6 C3D C2D C4D . +HE6 CMD C3D HMD1 . +HE6 HMD3 CMD . . +HE6 HMD2 CMD . . +HE6 HMD1 CMD . . +HE6 C4D C3D CHC . +HE6 CHC C4D C1C . +HE6 HHC CHC . . +HE6 C1C CHC C2C . +HE6 C2C C1C C3C . +HE6 CMC C2C HMC1 . +HE6 HMC3 CMC . . +HE6 HMC2 CMC . . +HE6 HMC1 CMC . . +HE6 C3C C2C C4C . +HE6 CNC C3C HNC1 . +HE6 HNC3 CNC . . +HE6 HNC2 CNC . . +HE6 HNC1 CNC . . +HE6 C4C C3C CHB . +HE6 NC C4C . . +HE6 CHB C4C HHB . +HE6 HHB CHB . END +HE6 FE NA . ADD +HE6 FE NC . ADD +HE6 NA C1A . ADD +HE6 NB C1B . ADD +HE6 NC C1C . ADD +HE6 ND C4D . ADD +HE6 C1A CHA . ADD +HE6 C1B CHB . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HE6 NA N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HE6 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HE6 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +HE6 ND N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HE6 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HE6 CHA C(C[5a]C[5a]N[5a])2(H) +HE6 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HE6 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 CHB C(C[5a]C[5a]N[5a])2(H) +HE6 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 CHC C(C[5a]C[5a]N[5a])2(H) +HE6 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 CHD C(C[5a]C[5a]N[5a])2(H) +HE6 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HE6 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CMA C(C[5a]C[5a]2)(H)3 +HE6 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>} +HE6 CAA C(C[5a]C[5a]2)(O)2 +HE6 O1A O(CC[5a]O) +HE6 O2A O(CC[5a]O) +HE6 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CMB C(C[5a]C[5a]2)(H)3 +HE6 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CNB C(C[5a]C[5a]2)(H)3 +HE6 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CMC C(C[5a]C[5a]2)(H)3 +HE6 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CNC C(C[5a]C[5a]2)(H)3 +HE6 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>} +HE6 CMD C(C[5a]C[5a]2)(H)3 +HE6 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HE6 CAD C(C[5a]C[5a]2)(O)2 +HE6 O1D O(CC[5a]O) +HE6 O2D O(CC[5a]O) +HE6 HHA H(CC[5a]2) +HE6 HHB H(CC[5a]2) +HE6 HHC H(CC[5a]2) +HE6 HHD H(CC[5a]2) +HE6 HMA1 H(CC[5a]HH) +HE6 HMA2 H(CC[5a]HH) +HE6 HMA3 H(CC[5a]HH) +HE6 HMB1 H(CC[5a]HH) +HE6 HMB2 H(CC[5a]HH) +HE6 HMB3 H(CC[5a]HH) +HE6 HNB1 H(CC[5a]HH) +HE6 HNB2 H(CC[5a]HH) +HE6 HNB3 H(CC[5a]HH) +HE6 HMC1 H(CC[5a]HH) +HE6 HMC2 H(CC[5a]HH) +HE6 HMC3 H(CC[5a]HH) +HE6 HNC1 H(CC[5a]HH) +HE6 HNC2 H(CC[5a]HH) +HE6 HNC3 H(CC[5a]HH) +HE6 HMD1 H(CC[5a]HH) +HE6 HMD2 H(CC[5a]HH) +HE6 HMD3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HE6 FE NA single 2.090 0.020 2.090 0.020 -HE6 NB FE single 2.090 0.020 2.090 0.020 -HE6 FE NC single 1.945 0.020 1.945 0.020 -HE6 FE ND single 2.090 0.020 2.090 0.020 -HE6 NA C1A single 1.337 0.020 1.337 0.020 -HE6 NA C4A single 1.337 0.020 1.337 0.020 -HE6 NB C1B single 1.337 0.020 1.337 0.020 -HE6 C4B NB double 1.337 0.020 1.337 0.020 -HE6 NC C1C single 1.455 0.020 1.455 0.020 -HE6 NC C4C single 1.455 0.020 1.455 0.020 -HE6 ND C4D single 1.337 0.020 1.337 0.020 -HE6 ND C1D double 1.337 0.020 1.337 0.020 -HE6 C1A CHA double 1.483 0.020 1.483 0.020 -HE6 C1A C2A single 1.490 0.020 1.490 0.020 -HE6 CHA C4B single 1.483 0.020 1.483 0.020 -HE6 HHA CHA single 1.082 0.013 0.975 0.010 -HE6 CHC C4D double 1.483 0.020 1.483 0.020 -HE6 C4D C3D single 1.490 0.020 1.490 0.020 -HE6 C1B CHB double 1.483 0.020 1.483 0.020 -HE6 C1B C2B single 1.490 0.020 1.490 0.020 -HE6 CHB C4C single 1.483 0.020 1.483 0.020 -HE6 HHB CHB single 1.082 0.013 0.975 0.010 -HE6 C4A CHD double 1.483 0.020 1.483 0.020 -HE6 C3A C4A single 1.490 0.020 1.490 0.020 -HE6 C1C CHC single 1.483 0.020 1.483 0.020 -HE6 C2C C1C double 1.490 0.020 1.490 0.020 -HE6 HHC CHC single 1.082 0.013 0.975 0.010 -HE6 C3B C4B single 1.490 0.020 1.490 0.020 -HE6 CHD C1D single 1.483 0.020 1.483 0.020 -HE6 C1D C2D single 1.490 0.020 1.490 0.020 -HE6 HHD CHD single 1.082 0.013 0.975 0.010 -HE6 C4C C3C double 1.490 0.020 1.490 0.020 -HE6 CMA C2A single 1.506 0.020 1.506 0.020 -HE6 C2A C3A double 1.490 0.020 1.490 0.020 -HE6 HMA1 CMA single 1.089 0.010 0.989 0.005 -HE6 HMA2 CMA single 1.089 0.010 0.989 0.005 -HE6 HMA3 CMA single 1.089 0.010 0.989 0.005 -HE6 CAA C3A single 1.490 0.020 1.490 0.020 -HE6 O1A CAA deloc 1.250 0.020 1.250 0.020 -HE6 O2A CAA deloc 1.250 0.020 1.250 0.020 -HE6 CMB C2B single 1.506 0.020 1.506 0.020 -HE6 C2B C3B double 1.490 0.020 1.490 0.020 -HE6 HMB1 CMB single 1.089 0.010 0.989 0.005 -HE6 HMB2 CMB single 1.089 0.010 0.989 0.005 -HE6 HMB3 CMB single 1.089 0.010 0.989 0.005 -HE6 CNB C3B single 1.506 0.020 1.506 0.020 -HE6 HNB1 CNB single 1.089 0.010 0.989 0.005 -HE6 HNB2 CNB single 1.089 0.010 0.989 0.005 -HE6 HNB3 CNB single 1.089 0.010 0.989 0.005 -HE6 CMC C2C single 1.506 0.020 1.506 0.020 -HE6 C3C C2C single 1.490 0.020 1.490 0.020 -HE6 HMC1 CMC single 1.089 0.010 0.989 0.005 -HE6 HMC2 CMC single 1.089 0.010 0.989 0.005 -HE6 HMC3 CMC single 1.089 0.010 0.989 0.005 -HE6 CNC C3C single 1.506 0.020 1.506 0.020 -HE6 HNC1 CNC single 1.089 0.010 0.989 0.005 -HE6 HNC2 CNC single 1.089 0.010 0.989 0.005 -HE6 HNC3 CNC single 1.089 0.010 0.989 0.005 -HE6 C3D C2D double 1.490 0.020 1.490 0.020 -HE6 C2D CAD single 1.490 0.020 1.490 0.020 -HE6 CMD C3D single 1.506 0.020 1.506 0.020 -HE6 HMD1 CMD single 1.089 0.010 0.989 0.005 -HE6 HMD2 CMD single 1.089 0.010 0.989 0.005 -HE6 HMD3 CMD single 1.089 0.010 0.989 0.005 -HE6 O1D CAD deloc 1.250 0.020 1.250 0.020 -HE6 CAD O2D deloc 1.250 0.020 1.250 0.020 +HE6 FE NA SING n 1.99 0.03 1.99 0.03 +HE6 FE NB SING n 1.99 0.03 1.99 0.03 +HE6 FE NC SING n 1.99 0.03 1.99 0.03 +HE6 FE ND SING n 1.99 0.03 1.99 0.03 +HE6 NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 NA C4A SINGLE y 1.388 0.0142 1.388 0.0142 +HE6 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 NB C4B DOUBLE y 1.350 0.0200 1.350 0.0200 +HE6 NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HE6 ND C1D DOUBLE y 1.388 0.0142 1.388 0.0142 +HE6 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HE6 C1A C2A SINGLE y 1.379 0.0175 1.379 0.0175 +HE6 CHA C4B SINGLE n 1.393 0.0200 1.393 0.0200 +HE6 C4D CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +HE6 C4D C3D SINGLE y 1.379 0.0175 1.379 0.0175 +HE6 C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +HE6 C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HE6 CHB C4C SINGLE n 1.393 0.0200 1.393 0.0200 +HE6 C4A CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +HE6 C4A C3A SINGLE y 1.390 0.0147 1.390 0.0147 +HE6 C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +HE6 C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +HE6 C4B C3B SINGLE y 1.361 0.0165 1.361 0.0165 +HE6 C1D CHD SINGLE n 1.407 0.0200 1.407 0.0200 +HE6 C1D C2D SINGLE y 1.390 0.0147 1.390 0.0147 +HE6 C4C C3C DOUBLE y 1.361 0.0165 1.361 0.0165 +HE6 C2A CMA SINGLE n 1.500 0.0100 1.500 0.0100 +HE6 C2A C3A DOUBLE y 1.415 0.0100 1.415 0.0100 +HE6 C3A CAA SINGLE n 1.486 0.0107 1.486 0.0107 +HE6 CAA O1A DOUBLE n 1.252 0.0174 1.252 0.0174 +HE6 CAA O2A SINGLE n 1.252 0.0174 1.252 0.0174 +HE6 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HE6 C2B C3B DOUBLE y 1.380 0.0200 1.380 0.0200 +HE6 C3B CNB SINGLE n 1.501 0.0106 1.501 0.0106 +HE6 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +HE6 C2C C3C SINGLE y 1.380 0.0200 1.380 0.0200 +HE6 C3C CNC SINGLE n 1.501 0.0106 1.501 0.0106 +HE6 C2D C3D DOUBLE y 1.415 0.0100 1.415 0.0100 +HE6 C2D CAD SINGLE n 1.486 0.0107 1.486 0.0107 +HE6 CMD C3D SINGLE n 1.500 0.0100 1.500 0.0100 +HE6 CAD O1D DOUBLE n 1.252 0.0174 1.252 0.0174 +HE6 CAD O2D SINGLE n 1.252 0.0174 1.252 0.0174 +HE6 CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HE6 CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HE6 CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HE6 CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HE6 CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNB HNB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNB HNB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNB HNB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNC HNC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNC HNC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CNC HNC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HE6 CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -236,126 +302,118 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HE6 O2D CAD O1D 123.000 3.000 -HE6 O2D CAD C2D 120.000 3.000 -HE6 O1D CAD C2D 120.000 3.000 -HE6 CAD C2D C1D 117.000 3.000 -HE6 CAD C2D C3D 117.000 3.000 -HE6 C1D C2D C3D 108.000 3.000 -HE6 C2D C1D CHD 117.000 3.000 -HE6 C2D C1D ND 108.000 3.000 -HE6 CHD C1D ND 108.000 3.000 -HE6 C1D CHD HHD 120.000 3.000 -HE6 C1D CHD C4A 120.000 3.000 -HE6 HHD CHD C4A 120.000 3.000 -HE6 CHD C4A C3A 117.000 3.000 -HE6 CHD C4A NA 108.000 3.000 -HE6 C3A C4A NA 108.000 3.000 -HE6 C4A C3A CAA 117.000 3.000 -HE6 C4A C3A C2A 108.000 3.000 -HE6 CAA C3A C2A 117.000 3.000 -HE6 C3A CAA O2A 120.000 3.000 -HE6 C3A CAA O1A 120.000 3.000 -HE6 O2A CAA O1A 123.000 3.000 -HE6 C3A C2A CMA 126.000 3.000 -HE6 C3A C2A C1A 108.000 3.000 -HE6 CMA C2A C1A 126.000 3.000 -HE6 C2A CMA HMA3 109.470 3.000 -HE6 C2A CMA HMA2 109.470 3.000 -HE6 C2A CMA HMA1 109.470 3.000 -HE6 HMA3 CMA HMA2 109.470 3.000 -HE6 HMA3 CMA HMA1 109.470 3.000 -HE6 HMA2 CMA HMA1 109.470 3.000 -HE6 C2A C1A NA 108.000 3.000 -HE6 C2A C1A CHA 117.000 3.000 -HE6 NA C1A CHA 108.000 3.000 -HE6 C4A NA FE 126.000 3.000 -HE6 C4A NA C1A 108.000 3.000 -HE6 FE NA C1A 126.000 3.000 -HE6 C1D ND FE 126.000 3.000 -HE6 C1D ND C4D 108.000 3.000 -HE6 FE ND C4D 126.000 3.000 -HE6 ND FE NB 180.000 3.000 -HE6 ND FE NA 90.000 3.000 -HE6 ND FE NC 90.000 3.000 -HE6 NA FE NC 180.000 3.000 -HE6 NB FE NA 90.000 3.000 -HE6 NB FE NC 90.000 3.000 -HE6 FE NB C4B 126.000 3.000 -HE6 FE NB C1B 126.000 3.000 -HE6 C4B NB C1B 108.000 3.000 -HE6 NB C4B C3B 108.000 3.000 -HE6 NB C4B CHA 108.000 3.000 -HE6 C3B C4B CHA 117.000 3.000 -HE6 C4B C3B CNB 126.000 3.000 -HE6 C4B C3B C2B 108.000 3.000 -HE6 CNB C3B C2B 126.000 3.000 -HE6 C3B CNB HNB3 109.470 3.000 -HE6 C3B CNB HNB2 109.470 3.000 -HE6 C3B CNB HNB1 109.470 3.000 -HE6 HNB3 CNB HNB2 109.470 3.000 -HE6 HNB3 CNB HNB1 109.470 3.000 -HE6 HNB2 CNB HNB1 109.470 3.000 -HE6 C3B C2B CMB 126.000 3.000 -HE6 C3B C2B C1B 108.000 3.000 -HE6 CMB C2B C1B 126.000 3.000 -HE6 C2B CMB HMB3 109.470 3.000 -HE6 C2B CMB HMB2 109.470 3.000 -HE6 C2B CMB HMB1 109.470 3.000 -HE6 HMB3 CMB HMB2 109.470 3.000 -HE6 HMB3 CMB HMB1 109.470 3.000 -HE6 HMB2 CMB HMB1 109.470 3.000 -HE6 C2B C1B NB 108.000 3.000 -HE6 C2B C1B CHB 117.000 3.000 -HE6 NB C1B CHB 108.000 3.000 -HE6 C4B CHA HHA 120.000 3.000 -HE6 C4B CHA C1A 120.000 3.000 -HE6 HHA CHA C1A 120.000 3.000 -HE6 C2D C3D CMD 126.000 3.000 -HE6 C2D C3D C4D 108.000 3.000 -HE6 CMD C3D C4D 126.000 3.000 -HE6 C3D CMD HMD3 109.470 3.000 -HE6 C3D CMD HMD2 109.470 3.000 -HE6 C3D CMD HMD1 109.470 3.000 -HE6 HMD3 CMD HMD2 109.470 3.000 -HE6 HMD3 CMD HMD1 109.470 3.000 -HE6 HMD2 CMD HMD1 109.470 3.000 -HE6 C3D C4D CHC 117.000 3.000 -HE6 C3D C4D ND 108.000 3.000 -HE6 CHC C4D ND 108.000 3.000 -HE6 C4D CHC HHC 120.000 3.000 -HE6 C4D CHC C1C 120.000 3.000 -HE6 HHC CHC C1C 120.000 3.000 -HE6 CHC C1C C2C 117.000 3.000 -HE6 CHC C1C NC 108.000 3.000 -HE6 C2C C1C NC 108.000 3.000 -HE6 C1C C2C CMC 126.000 3.000 -HE6 C1C C2C C3C 108.000 3.000 -HE6 CMC C2C C3C 126.000 3.000 -HE6 C2C CMC HMC3 109.470 3.000 -HE6 C2C CMC HMC2 109.470 3.000 -HE6 C2C CMC HMC1 109.470 3.000 -HE6 HMC3 CMC HMC2 109.470 3.000 -HE6 HMC3 CMC HMC1 109.470 3.000 -HE6 HMC2 CMC HMC1 109.470 3.000 -HE6 C2C C3C CNC 126.000 3.000 -HE6 C2C C3C C4C 108.000 3.000 -HE6 CNC C3C C4C 126.000 3.000 -HE6 C3C CNC HNC3 109.470 3.000 -HE6 C3C CNC HNC2 109.470 3.000 -HE6 C3C CNC HNC1 109.470 3.000 -HE6 HNC3 CNC HNC2 109.470 3.000 -HE6 HNC3 CNC HNC1 109.470 3.000 -HE6 HNC2 CNC HNC1 109.470 3.000 -HE6 C3C C4C NC 108.000 3.000 -HE6 C3C C4C CHB 117.000 3.000 -HE6 NC C4C CHB 108.000 3.000 -HE6 C4C NC FE 109.500 3.000 -HE6 C4C NC C1C 109.500 3.000 -HE6 FE NC C1C 109.500 3.000 -HE6 C4C CHB HHB 120.000 3.000 -HE6 C4C CHB C1B 120.000 3.000 -HE6 HHB CHB C1B 120.000 3.000 +HE6 C1A NA C4A 105.796 3.00 +HE6 C1B NB C4B 105.249 3.00 +HE6 C1C NC C4C 105.249 3.00 +HE6 C4D ND C1D 105.796 3.00 +HE6 NA C1A CHA 122.477 3.00 +HE6 NA C1A C2A 109.291 1.50 +HE6 CHA C1A C2A 128.232 3.00 +HE6 C1A CHA C4B 124.237 3.00 +HE6 C1A CHA HHA 117.882 3.00 +HE6 C4B CHA HHA 117.882 3.00 +HE6 ND C4D CHC 122.477 3.00 +HE6 ND C4D C3D 109.291 1.50 +HE6 CHC C4D C3D 128.232 3.00 +HE6 NB C1B CHB 122.751 3.00 +HE6 NB C1B C2B 108.743 1.50 +HE6 CHB C1B C2B 128.506 3.00 +HE6 C1B CHB C4C 124.237 3.00 +HE6 C1B CHB HHB 117.882 3.00 +HE6 C4C CHB HHB 117.882 3.00 +HE6 NA C4A CHD 121.757 3.00 +HE6 NA C4A C3A 109.294 2.29 +HE6 CHD C4A C3A 128.949 3.00 +HE6 NC C1C CHC 122.751 3.00 +HE6 NC C1C C2C 108.743 1.50 +HE6 CHC C1C C2C 128.506 3.00 +HE6 C4D CHC C1C 124.237 3.00 +HE6 C4D CHC HHC 117.882 3.00 +HE6 C1C CHC HHC 117.882 3.00 +HE6 NB C4B CHA 122.751 3.00 +HE6 NB C4B C3B 108.743 1.50 +HE6 CHA C4B C3B 128.506 3.00 +HE6 ND C1D CHD 121.757 3.00 +HE6 ND C1D C2D 109.294 2.29 +HE6 CHD C1D C2D 128.949 3.00 +HE6 C4A CHD C1D 124.237 3.00 +HE6 C4A CHD HHD 117.882 3.00 +HE6 C1D CHD HHD 117.882 3.00 +HE6 NC C4C CHB 122.751 3.00 +HE6 NC C4C C3C 108.743 1.50 +HE6 CHB C4C C3C 128.506 3.00 +HE6 C1A C2A CMA 126.394 1.50 +HE6 C1A C2A C3A 108.186 3.00 +HE6 CMA C2A C3A 125.420 1.50 +HE6 C2A CMA HMA1 109.572 1.50 +HE6 C2A CMA HMA2 109.572 1.50 +HE6 C2A CMA HMA3 109.572 1.50 +HE6 HMA1 CMA HMA2 109.322 1.87 +HE6 HMA1 CMA HMA3 109.322 1.87 +HE6 HMA2 CMA HMA3 109.322 1.87 +HE6 C4A C3A C2A 107.432 3.00 +HE6 C4A C3A CAA 128.419 3.00 +HE6 C2A C3A CAA 124.148 3.00 +HE6 C3A CAA O1A 117.944 1.50 +HE6 C3A CAA O2A 117.942 1.50 +HE6 O1A CAA O2A 124.111 2.64 +HE6 C1B C2B CMB 126.795 1.50 +HE6 C1B C2B C3B 108.632 3.00 +HE6 CMB C2B C3B 124.573 2.35 +HE6 C2B CMB HMB1 109.572 1.50 +HE6 C2B CMB HMB2 109.572 1.50 +HE6 C2B CMB HMB3 109.572 1.50 +HE6 HMB1 CMB HMB2 109.322 1.87 +HE6 HMB1 CMB HMB3 109.322 1.87 +HE6 HMB2 CMB HMB3 109.322 1.87 +HE6 C4B C3B C2B 108.632 3.00 +HE6 C4B C3B CNB 126.795 1.50 +HE6 C2B C3B CNB 124.573 2.35 +HE6 C3B CNB HNB1 109.572 1.50 +HE6 C3B CNB HNB2 109.572 1.50 +HE6 C3B CNB HNB3 109.572 1.50 +HE6 HNB1 CNB HNB2 109.322 1.87 +HE6 HNB1 CNB HNB3 109.322 1.87 +HE6 HNB2 CNB HNB3 109.322 1.87 +HE6 C1C C2C CMC 126.795 1.50 +HE6 C1C C2C C3C 108.632 3.00 +HE6 CMC C2C C3C 124.573 2.35 +HE6 C2C CMC HMC1 109.572 1.50 +HE6 C2C CMC HMC2 109.572 1.50 +HE6 C2C CMC HMC3 109.572 1.50 +HE6 HMC1 CMC HMC2 109.322 1.87 +HE6 HMC1 CMC HMC3 109.322 1.87 +HE6 HMC2 CMC HMC3 109.322 1.87 +HE6 C4C C3C C2C 108.632 3.00 +HE6 C4C C3C CNC 126.795 1.50 +HE6 C2C C3C CNC 124.573 2.35 +HE6 C3C CNC HNC1 109.572 1.50 +HE6 C3C CNC HNC2 109.572 1.50 +HE6 C3C CNC HNC3 109.572 1.50 +HE6 HNC1 CNC HNC2 109.322 1.87 +HE6 HNC1 CNC HNC3 109.322 1.87 +HE6 HNC2 CNC HNC3 109.322 1.87 +HE6 C1D C2D C3D 107.432 3.00 +HE6 C1D C2D CAD 128.419 3.00 +HE6 C3D C2D CAD 124.148 3.00 +HE6 C3D CMD HMD1 109.572 1.50 +HE6 C3D CMD HMD2 109.572 1.50 +HE6 C3D CMD HMD3 109.572 1.50 +HE6 HMD1 CMD HMD2 109.322 1.87 +HE6 HMD1 CMD HMD3 109.322 1.87 +HE6 HMD2 CMD HMD3 109.322 1.87 +HE6 C4D C3D C2D 108.186 3.00 +HE6 C4D C3D CMD 126.394 1.50 +HE6 C2D C3D CMD 125.420 1.50 +HE6 C2D CAD O1D 117.944 1.50 +HE6 C2D CAD O2D 117.942 1.50 +HE6 O1D CAD O2D 124.111 2.64 +HE6 ND FE NB 180.0 5.0 +HE6 ND FE NC 90.0 5.0 +HE6 ND FE NA 90.0 5.0 +HE6 NB FE NC 90.0 5.0 +HE6 NB FE NA 90.0 5.0 +HE6 NC FE NA 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -367,131 +425,170 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HE6 var_1 O2D CAD C2D C3D -32.439 20.000 1 -HE6 CONST_1 CAD C2D C1D ND 180.000 0.000 0 -HE6 var_2 C2D C1D CHD C4A 180.000 20.000 1 -HE6 var_3 C1D CHD C4A NA 0.000 20.000 1 -HE6 CONST_2 CHD C4A C3A C2A 180.000 0.000 0 -HE6 var_4 C4A C3A CAA O1A 121.011 20.000 1 -HE6 CONST_3 C4A C3A C2A C1A 0.000 0.000 0 -HE6 var_5 C3A C2A CMA HMA1 -9.921 20.000 1 -HE6 CONST_4 C3A C2A C1A NA 0.000 0.000 0 -HE6 var_6 C2A C1A CHA C4B 180.000 20.000 1 -HE6 CONST_5 CHD C4A NA FE 0.000 0.000 0 -HE6 CONST_6 C4A NA C1A C2A 0.000 0.000 0 -HE6 CONST_7 C2D C1D ND FE 180.000 0.000 0 -HE6 CONST_8 C1D ND C4D C3D 0.000 0.000 0 -HE6 var_7 C1D ND FE NA 0.000 20.000 1 -HE6 var_8 C4A NA FE ND 0.000 20.000 1 -HE6 var_9 C1C NC FE ND 0.000 20.000 1 -HE6 var_10 C4B NB FE NA 0.000 20.000 1 -HE6 CONST_9 FE NB C1B C2B 180.000 0.000 0 -HE6 CONST_10 FE NB C4B CHA 0.000 0.000 0 -HE6 CONST_11 NB C4B C3B C2B 0.000 0.000 0 -HE6 var_11 C4B C3B CNB HNB1 179.973 20.000 1 -HE6 CONST_12 C4B C3B C2B C1B 0.000 0.000 0 -HE6 var_12 C3B C2B CMB HMB1 8.472 20.000 1 -HE6 CONST_13 C3B C2B C1B NB 0.000 0.000 0 -HE6 var_13 C2B C1B CHB C4C 180.000 20.000 1 -HE6 var_14 NB C4B CHA C1A 0.000 20.000 1 -HE6 CONST_14 CAD C2D C3D C4D 180.000 0.000 0 -HE6 var_15 C2D C3D CMD HMD1 6.026 20.000 1 -HE6 CONST_15 C2D C3D C4D CHC 180.000 0.000 0 -HE6 var_16 C3D C4D CHC C1C 180.000 20.000 1 -HE6 var_17 C4D CHC C1C C2C 180.000 20.000 1 -HE6 CONST_16 CHC C1C C2C C3C 180.000 0.000 0 -HE6 var_18 C1C C2C CMC HMC1 -179.980 20.000 1 -HE6 CONST_17 C1C C2C C3C C4C 0.000 0.000 0 -HE6 var_19 C2C C3C CNC HNC1 4.065 20.000 1 -HE6 CONST_18 C2C C3C C4C CHB 180.000 0.000 0 -HE6 CONST_19 C3C C4C NC FE 180.000 0.000 0 -HE6 CONST_20 C4C NC C1C CHC 180.000 0.000 0 -HE6 var_20 C3C C4C CHB C1B 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HE6 chir_01 NC FE C1C C4C negativ -HE6 chir_02 FE ND NB NA cross2 +HE6 const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HE6 const_57 C3A C4A NA C1A 0.000 0.0 1 +HE6 sp2_sp2_89 C2C C1C CHC C4D 180.000 5.0 2 +HE6 sp2_sp2_92 NC C1C CHC HHC 180.000 5.0 2 +HE6 const_31 NC C1C C2C C3C 0.000 0.0 1 +HE6 const_34 CHC C1C C2C CMC 0.000 0.0 1 +HE6 const_25 C2B C3B C4B NB 0.000 0.0 1 +HE6 const_28 CNB C3B C4B CHA 0.000 0.0 1 +HE6 sp2_sp2_93 C2D C1D CHD C4A 180.000 5.0 2 +HE6 sp2_sp2_96 ND C1D CHD HHD 180.000 5.0 2 +HE6 const_53 ND C1D C2D C3D 0.000 0.0 1 +HE6 const_56 CHD C1D C2D CAD 0.000 0.0 1 +HE6 const_39 C2C C3C C4C NC 0.000 0.0 1 +HE6 const_42 CNC C3C C4C CHB 0.000 0.0 1 +HE6 sp2_sp3_1 C1A C2A CMA HMA1 150.000 20.0 6 +HE6 const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HE6 const_10 CMA C2A C3A CAA 0.000 0.0 1 +HE6 sp2_sp2_97 C4A C3A CAA O1A 180.000 5.0 2 +HE6 sp2_sp2_100 C2A C3A CAA O2A 180.000 5.0 2 +HE6 const_59 C3B C4B NB C1B 0.000 0.0 1 +HE6 const_15 C2B C1B NB C4B 0.000 0.0 1 +HE6 sp2_sp3_7 C1B C2B CMB HMB1 150.000 20.0 6 +HE6 const_21 C1B C2B C3B C4B 0.000 0.0 1 +HE6 const_24 CMB C2B C3B CNB 0.000 0.0 1 +HE6 sp2_sp3_13 C4B C3B CNB HNB1 150.000 20.0 6 +HE6 sp2_sp3_19 C1C C2C CMC HMC1 150.000 20.0 6 +HE6 const_35 C1C C2C C3C C4C 0.000 0.0 1 +HE6 const_38 CMC C2C C3C CNC 0.000 0.0 1 +HE6 sp2_sp3_25 C4C C3C CNC HNC1 150.000 20.0 6 +HE6 const_29 C2C C1C NC C4C 0.000 0.0 1 +HE6 const_61 C3C C4C NC C1C 0.000 0.0 1 +HE6 const_49 C1D C2D C3D C4D 0.000 0.0 1 +HE6 const_52 CAD C2D C3D CMD 0.000 0.0 1 +HE6 sp2_sp2_101 C1D C2D CAD O1D 180.000 5.0 2 +HE6 sp2_sp2_104 C3D C2D CAD O2D 180.000 5.0 2 +HE6 sp2_sp3_31 C4D C3D CMD HMD1 150.000 20.0 6 +HE6 const_63 C2D C1D ND C4D 0.000 0.0 1 +HE6 const_43 C3D C4D ND C1D 0.000 0.0 1 +HE6 const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HE6 const_sp2_sp2_6 CHA C1A C2A CMA 0.000 0.0 1 +HE6 sp2_sp2_65 C2A C1A CHA C4B 180.000 5.0 2 +HE6 sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 +HE6 sp2_sp2_69 C3B C4B CHA C1A 180.000 5.0 2 +HE6 sp2_sp2_72 NB C4B CHA HHA 180.000 5.0 2 +HE6 sp2_sp2_73 C3D C4D CHC C1C 180.000 5.0 2 +HE6 sp2_sp2_76 ND C4D CHC HHC 180.000 5.0 2 +HE6 const_45 C2D C3D C4D ND 0.000 0.0 1 +HE6 const_48 CMD C3D C4D CHC 0.000 0.0 1 +HE6 const_17 NB C1B C2B C3B 0.000 0.0 1 +HE6 const_20 CHB C1B C2B CMB 0.000 0.0 1 +HE6 sp2_sp2_77 C2B C1B CHB C4C 180.000 5.0 2 +HE6 sp2_sp2_80 NB C1B CHB HHB 180.000 5.0 2 +HE6 sp2_sp2_81 C3C C4C CHB C1B 180.000 5.0 2 +HE6 sp2_sp2_84 NC C4C CHB HHB 180.000 5.0 2 +HE6 sp2_sp2_85 C3A C4A CHD C1D 180.000 5.0 2 +HE6 sp2_sp2_88 NA C4A CHD HHD 180.000 5.0 2 +HE6 const_11 C2A C3A C4A NA 0.000 0.0 1 +HE6 const_14 CAA C3A C4A CHD 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HE6 plan-1 NA 0.020 -HE6 plan-1 FE 0.020 -HE6 plan-1 C1A 0.020 -HE6 plan-1 C4A 0.020 -HE6 plan-1 C2A 0.020 -HE6 plan-1 C3A 0.020 -HE6 plan-1 CHA 0.020 -HE6 plan-1 CHD 0.020 -HE6 plan-1 CMA 0.020 -HE6 plan-1 CAA 0.020 -HE6 plan-1 HHA 0.020 -HE6 plan-1 HHD 0.020 -HE6 plan-2 NB 0.020 -HE6 plan-2 FE 0.020 -HE6 plan-2 C1B 0.020 -HE6 plan-2 C4B 0.020 -HE6 plan-2 C2B 0.020 -HE6 plan-2 C3B 0.020 -HE6 plan-2 CHB 0.020 -HE6 plan-2 CHA 0.020 -HE6 plan-2 CMB 0.020 -HE6 plan-2 CNB 0.020 -HE6 plan-2 HHB 0.020 -HE6 plan-2 HHA 0.020 -HE6 plan-3 ND 0.020 -HE6 plan-3 FE 0.020 -HE6 plan-3 C4D 0.020 -HE6 plan-3 C1D 0.020 -HE6 plan-3 C2D 0.020 -HE6 plan-3 C3D 0.020 -HE6 plan-3 CHC 0.020 -HE6 plan-3 CHD 0.020 -HE6 plan-3 CAD 0.020 -HE6 plan-3 CMD 0.020 -HE6 plan-3 HHC 0.020 -HE6 plan-3 HHD 0.020 -HE6 plan-4 CHA 0.020 -HE6 plan-4 C1A 0.020 -HE6 plan-4 C4B 0.020 -HE6 plan-4 HHA 0.020 -HE6 plan-5 CHB 0.020 -HE6 plan-5 C1B 0.020 -HE6 plan-5 C4C 0.020 -HE6 plan-5 HHB 0.020 -HE6 plan-6 C1C 0.020 -HE6 plan-6 NC 0.020 -HE6 plan-6 CHC 0.020 -HE6 plan-6 C2C 0.020 -HE6 plan-6 C4C 0.020 -HE6 plan-6 C3C 0.020 -HE6 plan-6 CHB 0.020 -HE6 plan-6 CMC 0.020 -HE6 plan-6 CNC 0.020 -HE6 plan-6 HHC 0.020 -HE6 plan-6 HHB 0.020 -HE6 plan-7 CHC 0.020 -HE6 plan-7 C4D 0.020 -HE6 plan-7 C1C 0.020 -HE6 plan-7 HHC 0.020 -HE6 plan-8 CHD 0.020 -HE6 plan-8 C4A 0.020 -HE6 plan-8 C1D 0.020 -HE6 plan-8 HHD 0.020 -HE6 plan-9 CAA 0.020 -HE6 plan-9 C3A 0.020 -HE6 plan-9 O1A 0.020 -HE6 plan-9 O2A 0.020 -HE6 plan-10 CAD 0.020 +HE6 plan-1 C1A 0.020 +HE6 plan-1 C2A 0.020 +HE6 plan-1 C3A 0.020 +HE6 plan-1 C4A 0.020 +HE6 plan-1 CAA 0.020 +HE6 plan-1 CHA 0.020 +HE6 plan-1 CHD 0.020 +HE6 plan-1 CMA 0.020 +HE6 plan-1 NA 0.020 +HE6 plan-2 C1C 0.020 +HE6 plan-2 C2C 0.020 +HE6 plan-2 C3C 0.020 +HE6 plan-2 C4C 0.020 +HE6 plan-2 CHB 0.020 +HE6 plan-2 CHC 0.020 +HE6 plan-2 CMC 0.020 +HE6 plan-2 CNC 0.020 +HE6 plan-2 NC 0.020 +HE6 plan-3 C1B 0.020 +HE6 plan-3 C2B 0.020 +HE6 plan-3 C3B 0.020 +HE6 plan-3 C4B 0.020 +HE6 plan-3 CHA 0.020 +HE6 plan-3 CHB 0.020 +HE6 plan-3 CMB 0.020 +HE6 plan-3 CNB 0.020 +HE6 plan-3 NB 0.020 +HE6 plan-4 C1D 0.020 +HE6 plan-4 C2D 0.020 +HE6 plan-4 C3D 0.020 +HE6 plan-4 C4D 0.020 +HE6 plan-4 CAD 0.020 +HE6 plan-4 CHC 0.020 +HE6 plan-4 CHD 0.020 +HE6 plan-4 CMD 0.020 +HE6 plan-4 ND 0.020 +HE6 plan-5 C1A 0.020 +HE6 plan-5 C4B 0.020 +HE6 plan-5 CHA 0.020 +HE6 plan-5 HHA 0.020 +HE6 plan-6 C1B 0.020 +HE6 plan-6 C4C 0.020 +HE6 plan-6 CHB 0.020 +HE6 plan-6 HHB 0.020 +HE6 plan-7 C1C 0.020 +HE6 plan-7 C4D 0.020 +HE6 plan-7 CHC 0.020 +HE6 plan-7 HHC 0.020 +HE6 plan-8 C1D 0.020 +HE6 plan-8 C4A 0.020 +HE6 plan-8 CHD 0.020 +HE6 plan-8 HHD 0.020 +HE6 plan-9 C3A 0.020 +HE6 plan-9 CAA 0.020 +HE6 plan-9 O1A 0.020 +HE6 plan-9 O2A 0.020 HE6 plan-10 C2D 0.020 +HE6 plan-10 CAD 0.020 HE6 plan-10 O1D 0.020 HE6 plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HE6 ring-1 NA YES +HE6 ring-1 C1A YES +HE6 ring-1 C4A YES +HE6 ring-1 C2A YES +HE6 ring-1 C3A YES +HE6 ring-2 NC YES +HE6 ring-2 C1C YES +HE6 ring-2 C4C YES +HE6 ring-2 C2C YES +HE6 ring-2 C3C YES +HE6 ring-3 NB YES +HE6 ring-3 C1B YES +HE6 ring-3 C4B YES +HE6 ring-3 C2B YES +HE6 ring-3 C3B YES +HE6 ring-4 ND YES +HE6 ring-4 C4D YES +HE6 ring-4 C1D YES +HE6 ring-4 C2D YES +HE6 ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HE6 acedrg 290 "dictionary generator" +HE6 acedrg_database 12 "data source" +HE6 rdkit 2019.09.1 "Chemoinformatics tool" +HE6 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HE6 servalcat 0.4.62 'optimization tool' diff --git a/h/HEA.cif b/h/HEA.cif index b36e867f9c..eebdec9b8c 100644 --- a/h/HEA.cif +++ b/h/HEA.cif @@ -7,132 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEA HEA 'HEME-A ' NON-POLYMER 114 60 . +HEA HEA HEME-A NON-POLYMER 113 59 . data_comp_HEA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEA O2D O OC -0.500 0.000 0.000 0.000 -HEA CGD C C 0.000 0.437 0.950 0.686 -HEA O1D O OC -0.500 0.027 2.131 0.633 -HEA CBD C CH2 0.000 1.509 0.661 1.664 -HEA HBD1 H H 0.000 1.560 -0.421 1.799 -HEA HBD2 H H 0.000 1.238 1.132 2.612 -HEA CAD C CH2 0.000 2.825 1.167 1.219 -HEA HAD1 H H 0.000 2.720 2.236 1.025 -HEA HAD2 H H 0.000 3.079 0.653 0.289 -HEA C3D C CR5 0.000 3.937 0.940 2.252 -HEA C2D C CR5 0.000 4.484 -0.242 2.658 -HEA CMD C CH3 0.000 3.908 -1.644 2.341 -HEA HMD3 H H 0.000 4.589 -2.188 1.733 -HEA HMD2 H H 0.000 3.745 -2.182 3.243 -HEA HMD1 H H 0.000 2.984 -1.549 1.825 -HEA C1D C CR5 0.000 5.738 0.151 3.358 -HEA CHD C C1 0.000 6.690 -0.717 3.865 -HEA HHD H H 0.000 6.664 -1.729 3.497 -HEA C4D C CR5 0.000 4.783 1.990 2.735 -HEA CHA C C1 0.000 4.552 3.315 2.452 -HEA HHA H H 0.000 3.903 3.545 1.624 -HEA ND N NR5 0.000 5.899 1.510 3.388 -HEA FE FE FE 0.000 7.236 2.547 4.296 -HEA NC N NR5 0.000 8.027 0.846 5.071 -HEA C4C C CR5 0.000 7.667 -0.423 4.792 -HEA C3C C CR5 0.000 8.462 -1.401 5.540 -HEA CAC C C1 0.000 8.232 -2.858 5.576 -HEA HAC H H 0.000 7.218 -3.208 5.671 -HEA CBC C C2 0.000 9.203 -3.763 5.497 -HEA HBC2 H H 0.000 8.967 -4.816 5.528 -HEA HBC1 H H 0.000 10.231 -3.450 5.401 -HEA C2C C CR5 0.000 9.358 -0.688 6.245 -HEA CMC C CH3 0.000 10.365 -1.184 7.240 -HEA HMC3 H H 0.000 11.325 -0.821 6.979 -HEA HMC2 H H 0.000 10.106 -0.836 8.206 -HEA HMC1 H H 0.000 10.374 -2.242 7.236 -HEA C1C C CR5 0.000 9.067 0.700 5.975 -HEA CHC C C1 0.000 9.812 1.717 6.434 -HEA HHC H H 0.000 10.674 1.476 7.032 -HEA NA N NT 0.000 6.289 4.234 3.828 -HEA C4A C CR5 0.000 6.511 5.511 4.328 -HEA C3A C CR5 0.000 5.441 6.438 3.928 -HEA CMA C C1 0.000 5.278 7.744 4.295 -HEA HMA H H 0.000 4.437 8.307 3.928 -HEA OMA O O 0.000 6.078 8.262 5.030 -HEA C2A C CR5 0.000 4.555 5.702 3.171 -HEA CAA C CH2 0.000 3.282 6.146 2.410 -HEA HAA1 H H 0.000 2.664 6.683 3.132 -HEA HAA2 H H 0.000 2.771 5.230 2.106 -HEA CBA C CH2 0.000 3.523 7.033 1.179 -HEA HBA1 H H 0.000 4.284 6.542 0.568 -HEA HBA2 H H 0.000 3.908 7.990 1.538 -HEA CGA C C 0.000 2.271 7.269 0.340 -HEA O2A O OC -0.500 1.415 6.363 0.233 -HEA O1A O OC -0.500 2.147 8.378 -0.226 -HEA C1A C CR5 0.000 5.086 4.350 3.143 -HEA NB N NR5 0.000 8.538 3.530 5.392 -HEA C4B C CR5 0.000 9.555 3.035 6.196 -HEA C3B C CR5 0.000 10.262 4.118 6.908 -HEA C2B C CR5 0.000 9.608 5.262 6.547 -HEA CMB C CH3 0.000 9.955 6.648 6.962 -HEA HMB3 H H 0.000 10.212 7.214 6.106 -HEA HMB2 H H 0.000 9.122 7.087 7.443 -HEA HMB1 H H 0.000 10.776 6.618 7.628 -HEA C1B C CR5 0.000 8.544 4.878 5.643 -HEA CHB C C1 0.000 7.704 5.807 5.007 -HEA HHB H H 0.000 8.003 6.841 5.042 -HEA C11 C CH1 0.000 11.397 4.013 7.896 -HEA H11 H H 0.000 11.484 4.947 8.469 -HEA O11 O OH1 0.000 11.143 2.915 8.783 -HEA HO1 H H 0.000 11.867 2.842 9.421 -HEA C12 C CH2 0.000 12.729 3.678 7.241 -HEA H121 H H 0.000 12.826 4.318 6.362 -HEA H122 H H 0.000 12.679 2.634 6.926 -HEA C13 C CH2 0.000 13.927 3.878 8.149 -HEA H131 H H 0.000 13.764 3.333 9.081 -HEA H132 H H 0.000 14.038 4.943 8.365 -HEA C14 C C1 0.000 15.175 3.368 7.478 -HEA H14 H H 0.000 15.282 2.308 7.320 -HEA C15 C C 0.000 16.157 4.183 7.071 -HEA C26 C CH3 0.000 15.974 5.660 7.245 -HEA H263 H H 0.000 15.119 5.975 6.706 -HEA H262 H H 0.000 15.846 5.881 8.273 -HEA H261 H H 0.000 16.829 6.167 6.879 -HEA C16 C CH2 0.000 17.437 3.724 6.476 -HEA H161 H H 0.000 17.809 4.549 5.865 -HEA H162 H H 0.000 17.195 2.876 5.833 -HEA C17 C CH2 0.000 18.517 3.308 7.491 -HEA H171 H H 0.000 19.340 2.866 6.926 -HEA H172 H H 0.000 18.075 2.550 8.141 -HEA C18 C C1 0.000 19.035 4.450 8.328 -HEA H18 H H 0.000 18.370 4.878 9.059 -HEA C19 C C 0.000 20.274 4.972 8.226 -HEA C27 C CH3 0.000 21.451 4.447 7.406 -HEA H273 H H 0.000 21.703 3.467 7.727 -HEA H272 H H 0.000 21.189 4.419 6.378 -HEA H271 H H 0.000 22.291 5.082 7.535 -HEA C20 C CH2 0.000 20.587 6.105 9.122 -HEA H201 H H 0.000 21.519 5.860 9.635 -HEA H202 H H 0.000 19.778 6.171 9.852 -HEA C21 C CH2 0.000 20.735 7.426 8.413 -HEA H211 H H 0.000 21.449 7.282 7.600 -HEA H212 H H 0.000 21.143 8.138 9.133 -HEA C22 C C1 0.000 19.425 7.963 7.851 -HEA H22 H H 0.000 18.744 7.249 7.420 -HEA C23 C C 0.000 19.043 9.267 7.848 -HEA C25 C CH3 0.000 17.973 9.754 6.928 -HEA H253 H H 0.000 18.265 9.581 5.925 -HEA H252 H H 0.000 17.073 9.234 7.129 -HEA H251 H H 0.000 17.824 10.791 7.079 -HEA C24 C CH3 0.000 19.669 10.317 8.719 -HEA H243 H H 0.000 19.544 10.052 9.737 -HEA H242 H H 0.000 20.703 10.389 8.498 -HEA H241 H H 0.000 19.204 11.250 8.537 +HEA FE FE FE FE 2.00 128.056 329.575 187.794 +HEA CHA CHA C C1 0 128.291 327.617 185.101 +HEA CHB CHB C C1 0 126.483 331.965 186.054 +HEA CHC CHC C C1 0 126.990 330.822 190.685 +HEA CHD CHD C C1 0 130.558 327.905 189.314 +HEA NA NA N NRD5 -1 127.491 329.757 185.856 +HEA C1A C1A C CR5 0 127.589 328.807 184.893 +HEA C2A C2A C CR5 0 126.959 329.235 183.737 +HEA C3A C3A C CR5 0 126.427 330.528 183.987 +HEA C4A C4A C CR5 0 126.783 330.816 185.301 +HEA CMA CMA C C1 0 125.669 331.321 183.034 +HEA OMA OMA O O 0 125.112 332.375 183.258 +HEA CAA CAA C CH2 0 126.860 328.477 182.442 +HEA CBA CBA C CH2 0 127.996 328.795 181.474 +HEA CGA CGA C C 0 127.877 328.122 180.110 +HEA O1A O1A O O 0 127.231 328.713 179.219 +HEA O2A O2A O OC -1 128.433 327.014 179.953 +HEA NB NB N NRD5 0 126.851 331.140 188.297 +HEA C1B C1B C CR5 0 126.457 332.126 187.445 +HEA C2B C2B C CR5 0 126.045 333.219 188.166 +HEA C3B C3B C CR5 0 126.173 332.903 189.510 +HEA C4B C4B C CR5 0 126.647 331.588 189.562 +HEA CMB CMB C CH3 0 125.557 334.539 187.622 +HEA NC NC N NRD5 -1 128.681 329.412 189.715 +HEA C1C C1C C CR5 0 128.056 329.925 190.803 +HEA C2C C2C C CR5 0 128.676 329.475 191.968 +HEA C3C C3C C CR5 0 129.753 328.640 191.582 +HEA C4C C4C C CR5 0 129.711 328.612 190.191 +HEA CMC CMC C CH3 0 128.283 329.818 193.379 +HEA CAC CAC C C1 0 130.703 327.852 192.406 +HEA CBC CBC C C2 0 131.234 328.074 193.585 +HEA ND ND N NRD5 0 129.221 327.979 187.305 +HEA C1D C1D C CR5 0 130.292 327.508 187.999 +HEA C2D C2D C CR5 0 130.983 326.609 187.224 +HEA C3D C3D C CR5 0 130.335 326.534 186.024 +HEA C4D C4D C CR5 0 129.229 327.354 186.102 +HEA CMD CMD C CH3 0 132.236 325.863 187.604 +HEA CAD CAD C CH2 0 130.724 325.687 184.839 +HEA CBD CBD C CH2 0 130.067 324.310 184.817 +HEA CGD CGD C C 0 130.495 323.427 183.648 +HEA O1D O1D O O 0 129.948 323.616 182.541 +HEA O2D O2D O OC -1 131.369 322.559 183.858 +HEA C11 C11 C CH1 0 125.867 333.830 190.672 +HEA O11 O11 O OH1 0 125.133 333.137 191.696 +HEA C12 C12 C CH2 0 127.165 334.472 191.210 +HEA C13 C13 C CH2 0 127.038 335.878 191.816 +HEA C14 C14 C C1 0 128.261 336.746 191.682 +HEA C15 C15 C C 0 128.367 338.082 191.578 +HEA C16 C16 C CH2 0 129.538 338.795 192.229 +HEA C17 C17 C CH2 0 129.403 338.955 193.759 +HEA C18 C18 C C1 0 128.682 340.221 194.140 +HEA C19 C19 C C 0 129.163 341.434 194.461 +HEA C20 C20 C CH2 0 128.347 342.679 194.164 +HEA C21 C21 C CH2 0 128.621 343.363 192.801 +HEA C22 C22 C C1 0 127.668 343.100 191.660 +HEA C23 C23 C C 0 126.491 343.661 191.368 +HEA C24 C24 C CH3 0 125.388 343.975 192.366 +HEA C25 C25 C CH3 0 126.105 343.953 189.928 +HEA C26 C26 C CH3 0 127.345 338.993 190.931 +HEA C27 C27 C CH3 0 130.530 341.697 195.059 +HEA HHA HHA H H 0 128.230 326.965 184.418 +HEA HHB HHB H H 0 126.192 332.702 185.538 +HEA HHC HHC H H 0 126.554 331.051 191.492 +HEA HHD HHD H H 0 131.355 327.573 189.701 +HEA HMA HMA H H 0 125.581 330.978 182.161 +HEA HAA1 HAA1 H H 0 126.005 328.681 182.005 +HEA HAA2 HAA2 H H 0 126.860 327.512 182.623 +HEA HBA1 HBA1 H H 0 128.848 328.521 181.885 +HEA HBA2 HBA2 H H 0 128.033 329.770 181.340 +HEA HMB1 HMB1 H H 0 124.754 334.815 188.093 +HEA HMB2 HMB2 H H 0 125.349 334.460 186.679 +HEA HMB3 HMB3 H H 0 126.246 335.213 187.741 +HEA HMC1 HMC1 H H 0 128.512 329.083 193.971 +HEA HMC2 HMC2 H H 0 127.326 329.971 193.429 +HEA HMC3 HMC3 H H 0 128.753 330.618 193.663 +HEA HAC HAC H H 0 131.075 327.095 191.981 +HEA HBC1 HBC1 H H 0 131.848 327.456 193.947 +HEA HBC2 HBC2 H H 0 130.994 328.840 194.078 +HEA HMD1 HMD1 H H 0 132.237 324.983 187.195 +HEA HMD2 HMD2 H H 0 132.280 325.755 188.567 +HEA HMD3 HMD3 H H 0 133.014 326.358 187.301 +HEA HAD1 HAD1 H H 0 131.699 325.572 184.818 +HEA HAD2 HAD2 H H 0 130.485 326.160 184.011 +HEA HBD1 HBD1 H H 0 129.090 324.426 184.782 +HEA HBD2 HBD2 H H 0 130.280 323.844 185.658 +HEA H11 H11 H H 0 125.284 334.568 190.351 +HEA HO1 HO1 H H 0 124.810 333.696 192.257 +HEA H121 H121 H H 0 127.821 334.507 190.480 +HEA H122 H122 H H 0 127.540 333.879 191.893 +HEA H131 H131 H H 0 126.821 335.786 192.768 +HEA H132 H132 H H 0 126.274 336.336 191.408 +HEA H14 H14 H H 0 129.075 336.277 191.835 +HEA H161 H161 H H 0 129.649 339.681 191.822 +HEA H162 H162 H H 0 130.355 338.288 192.042 +HEA H171 H171 H H 0 130.291 338.942 194.163 +HEA H172 H172 H H 0 128.916 338.190 194.125 +HEA H18 H18 H H 0 127.740 340.161 194.018 +HEA H201 H201 H H 0 128.508 343.337 194.872 +HEA H202 H202 H H 0 127.397 342.447 194.208 +HEA H211 H211 H H 0 129.522 343.119 192.507 +HEA H212 H212 H H 0 128.665 344.328 192.946 +HEA H22 H22 H H 0 128.062 342.575 190.973 +HEA H241 H241 H H 0 125.599 343.594 193.228 +HEA H242 H242 H H 0 124.546 343.599 192.059 +HEA H243 H243 H H 0 125.295 344.934 192.457 +HEA H251 H251 H H 0 126.851 343.766 189.336 +HEA H252 H252 H H 0 125.861 344.889 189.837 +HEA H253 H253 H H 0 125.352 343.399 189.670 +HEA H261 H261 H H 0 126.709 338.473 190.418 +HEA H262 H262 H H 0 127.789 339.618 190.337 +HEA H263 H263 H H 0 126.871 339.487 191.618 +HEA H271 H271 H H 0 130.911 340.875 195.403 +HEA H272 H272 H H 0 130.455 342.333 195.788 +HEA H273 H273 H H 0 131.117 342.060 194.379 loop_ _chem_comp_tree.comp_id @@ -140,259 +142,378 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEA O2D n/a CGD START -HEA CGD O2D CBD . -HEA O1D CGD . . -HEA CBD CGD CAD . -HEA HBD1 CBD . . -HEA HBD2 CBD . . -HEA CAD CBD C3D . -HEA HAD1 CAD . . -HEA HAD2 CAD . . -HEA C3D CAD C4D . -HEA C2D C3D C1D . -HEA CMD C2D HMD1 . -HEA HMD3 CMD . . -HEA HMD2 CMD . . -HEA HMD1 CMD . . -HEA C1D C2D CHD . -HEA CHD C1D HHD . -HEA HHD CHD . . -HEA C4D C3D ND . -HEA CHA C4D HHA . -HEA HHA CHA . . -HEA ND C4D FE . -HEA FE ND NB . -HEA NC FE C4C . -HEA C4C NC C3C . -HEA C3C C4C C2C . -HEA CAC C3C CBC . -HEA HAC CAC . . -HEA CBC CAC HBC1 . -HEA HBC2 CBC . . -HEA HBC1 CBC . . -HEA C2C C3C C1C . -HEA CMC C2C HMC1 . -HEA HMC3 CMC . . -HEA HMC2 CMC . . -HEA HMC1 CMC . . -HEA C1C C2C CHC . -HEA CHC C1C HHC . -HEA HHC CHC . . -HEA NA FE C4A . -HEA C4A NA C3A . -HEA C3A C4A C2A . -HEA CMA C3A OMA . -HEA HMA CMA . . -HEA OMA CMA . . -HEA C2A C3A C1A . -HEA CAA C2A CBA . -HEA HAA1 CAA . . -HEA HAA2 CAA . . -HEA CBA CAA CGA . -HEA HBA1 CBA . . -HEA HBA2 CBA . . -HEA CGA CBA O1A . -HEA O2A CGA . . -HEA O1A CGA . . -HEA C1A C2A . . -HEA NB FE C4B . -HEA C4B NB C3B . -HEA C3B C4B C11 . -HEA C2B C3B C1B . -HEA CMB C2B HMB1 . -HEA HMB3 CMB . . -HEA HMB2 CMB . . -HEA HMB1 CMB . . -HEA C1B C2B CHB . -HEA CHB C1B HHB . -HEA HHB CHB . . -HEA C11 C3B C12 . -HEA H11 C11 . . -HEA O11 C11 HO1 . -HEA HO1 O11 . . -HEA C12 C11 C13 . -HEA H121 C12 . . -HEA H122 C12 . . -HEA C13 C12 C14 . -HEA H131 C13 . . -HEA H132 C13 . . -HEA C14 C13 C15 . -HEA H14 C14 . . -HEA C15 C14 C16 . -HEA C26 C15 H261 . -HEA H263 C26 . . -HEA H262 C26 . . -HEA H261 C26 . . -HEA C16 C15 C17 . -HEA H161 C16 . . -HEA H162 C16 . . -HEA C17 C16 C18 . -HEA H171 C17 . . -HEA H172 C17 . . -HEA C18 C17 C19 . -HEA H18 C18 . . -HEA C19 C18 C20 . -HEA C27 C19 H271 . -HEA H273 C27 . . -HEA H272 C27 . . -HEA H271 C27 . . -HEA C20 C19 C21 . -HEA H201 C20 . . -HEA H202 C20 . . -HEA C21 C20 C22 . -HEA H211 C21 . . -HEA H212 C21 . . -HEA C22 C21 C23 . -HEA H22 C22 . . -HEA C23 C22 C24 . -HEA C25 C23 H251 . -HEA H253 C25 . . -HEA H252 C25 . . -HEA H251 C25 . . -HEA C24 C23 H241 . -HEA H243 C24 . . -HEA H242 C24 . . -HEA H241 C24 . END -HEA CHA C1A . ADD -HEA CHB C4A . ADD -HEA CHC C4B . ADD -HEA CHD C4C . ADD -HEA NA C1A . ADD -HEA NB C1B . ADD -HEA NC C1C . ADD -HEA ND C1D . ADD +HEA O2D n/a CGD START +HEA CGD O2D CBD . +HEA O1D CGD . . +HEA CBD CGD CAD . +HEA HBD1 CBD . . +HEA HBD2 CBD . . +HEA CAD CBD C3D . +HEA HAD1 CAD . . +HEA HAD2 CAD . . +HEA C3D CAD C4D . +HEA C2D C3D C1D . +HEA CMD C2D HMD1 . +HEA HMD3 CMD . . +HEA HMD2 CMD . . +HEA HMD1 CMD . . +HEA C1D C2D CHD . +HEA CHD C1D HHD . +HEA HHD CHD . . +HEA C4D C3D ND . +HEA CHA C4D HHA . +HEA HHA CHA . . +HEA ND C4D FE . +HEA FE ND NB . +HEA NC FE C4C . +HEA C4C NC C3C . +HEA C3C C4C C2C . +HEA CAC C3C CBC . +HEA HAC CAC . . +HEA CBC CAC HBC1 . +HEA HBC2 CBC . . +HEA HBC1 CBC . . +HEA C2C C3C C1C . +HEA CMC C2C HMC1 . +HEA HMC3 CMC . . +HEA HMC2 CMC . . +HEA HMC1 CMC . . +HEA C1C C2C CHC . +HEA CHC C1C HHC . +HEA HHC CHC . . +HEA NA FE C4A . +HEA C4A NA C3A . +HEA C3A C4A C2A . +HEA CMA C3A OMA . +HEA HMA CMA . . +HEA OMA CMA . . +HEA C2A C3A C1A . +HEA CAA C2A CBA . +HEA HAA1 CAA . . +HEA HAA2 CAA . . +HEA CBA CAA CGA . +HEA HBA1 CBA . . +HEA HBA2 CBA . . +HEA CGA CBA O1A . +HEA O2A CGA . . +HEA O1A CGA . . +HEA C1A C2A . . +HEA NB FE C4B . +HEA C4B NB C3B . +HEA C3B C4B C11 . +HEA C2B C3B C1B . +HEA CMB C2B HMB1 . +HEA HMB3 CMB . . +HEA HMB2 CMB . . +HEA HMB1 CMB . . +HEA C1B C2B CHB . +HEA CHB C1B HHB . +HEA HHB CHB . . +HEA C11 C3B C12 . +HEA H11 C11 . . +HEA O11 C11 HO1 . +HEA HO1 O11 . . +HEA C12 C11 C13 . +HEA H121 C12 . . +HEA H122 C12 . . +HEA C13 C12 C14 . +HEA H131 C13 . . +HEA H132 C13 . . +HEA C14 C13 C15 . +HEA H14 C14 . . +HEA C15 C14 C16 . +HEA C26 C15 H261 . +HEA H263 C26 . . +HEA H262 C26 . . +HEA H261 C26 . . +HEA C16 C15 C17 . +HEA H161 C16 . . +HEA H162 C16 . . +HEA C17 C16 C18 . +HEA H171 C17 . . +HEA H172 C17 . . +HEA C18 C17 C19 . +HEA H18 C18 . . +HEA C19 C18 C20 . +HEA C27 C19 H271 . +HEA H273 C27 . . +HEA H272 C27 . . +HEA H271 C27 . . +HEA C20 C19 C21 . +HEA H201 C20 . . +HEA H202 C20 . . +HEA C21 C20 C22 . +HEA H211 C21 . . +HEA H212 C21 . . +HEA C22 C21 C23 . +HEA H22 C22 . . +HEA C23 C22 C24 . +HEA C25 C23 H251 . +HEA H253 C25 . . +HEA H252 C25 . . +HEA H251 C25 . . +HEA C24 C23 H241 . +HEA H243 C24 . . +HEA H242 C24 . . +HEA H241 C24 . END +HEA CHA C1A . ADD +HEA CHB C4A . ADD +HEA CHC C4B . ADD +HEA CHD C4C . ADD +HEA NA C1A . ADD +HEA NB C1B . ADD +HEA NC C1C . ADD +HEA ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEA CHA C(C[5a]C[5a]N[5a])2(H) +HEA CHB C(C[5a]C[5a]N[5a])2(H) +HEA CHC C(C[5a]C[5a]N[5a])2(H) +HEA CHD C(C[5a]C[5a]N[5a])2(H) +HEA NA N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEA C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEA C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEA C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +HEA C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA CMA C(C[5a]C[5a]2)(H)(O) +HEA OMA O(CC[5a]H) +HEA CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEA CBA C(CC[5a]HH)(COO)(H)2 +HEA CGA C(CCHH)(O)2 +HEA O1A O(CCO) +HEA O2A O(CCO) +HEA NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HEA C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEA C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +HEA C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA CMB C(C[5a]C[5a]2)(H)3 +HEA NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEA C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEA C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEA C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEA C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA CMC C(C[5a]C[5a]2)(H)3 +HEA CAC C(C[5a]C[5a]2)(CHH)(H) +HEA CBC C(CC[5a]H)(H)2 +HEA ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEA C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEA C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEA C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEA CMD C(C[5a]C[5a]2)(H)3 +HEA CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEA CBD C(CC[5a]HH)(COO)(H)2 +HEA CGD C(CCHH)(O)2 +HEA O1D O(CCO) +HEA O2D O(CCO) +HEA C11 C(C[5a]C[5a]2)(CCHH)(OH)(H) +HEA O11 O(CC[5a]CH)(H) +HEA C12 C(CC[5a]HO)(CCHH)(H)2 +HEA C13 C(CCHH)(CCH)(H)2 +HEA C14 C(CCHH)(CCC)(H) +HEA C15 C(CCHH)(CH3)(CCH) +HEA C16 C(CCHH)(CCC)(H)2 +HEA C17 C(CCHH)(CCH)(H)2 +HEA C18 C(CCHH)(CCC)(H) +HEA C19 C(CCHH)(CH3)(CCH) +HEA C20 C(CCHH)(CCC)(H)2 +HEA C21 C(CCHH)(CCH)(H)2 +HEA C22 C(CCHH)(CCC)(H) +HEA C23 C(CH3)2(CCH) +HEA C24 C(CCC)(H)3 +HEA C25 C(CCC)(H)3 +HEA C26 C(CCC)(H)3 +HEA C27 C(CCC)(H)3 +HEA HHA H(CC[5a]2) +HEA HHB H(CC[5a]2) +HEA HHC H(CC[5a]2) +HEA HHD H(CC[5a]2) +HEA HMA H(CC[5a]O) +HEA HAA1 H(CC[5a]CH) +HEA HAA2 H(CC[5a]CH) +HEA HBA1 H(CCCH) +HEA HBA2 H(CCCH) +HEA HMB1 H(CC[5a]HH) +HEA HMB2 H(CC[5a]HH) +HEA HMB3 H(CC[5a]HH) +HEA HMC1 H(CC[5a]HH) +HEA HMC2 H(CC[5a]HH) +HEA HMC3 H(CC[5a]HH) +HEA HAC H(CC[5a]C) +HEA HBC1 H(CCH) +HEA HBC2 H(CCH) +HEA HMD1 H(CC[5a]HH) +HEA HMD2 H(CC[5a]HH) +HEA HMD3 H(CC[5a]HH) +HEA HAD1 H(CC[5a]CH) +HEA HAD2 H(CC[5a]CH) +HEA HBD1 H(CCCH) +HEA HBD2 H(CCCH) +HEA H11 H(CC[5a]CO) +HEA HO1 H(OC) +HEA H121 H(CCCH) +HEA H122 H(CCCH) +HEA H131 H(CCCH) +HEA H132 H(CCCH) +HEA H14 H(CCC) +HEA H161 H(CCCH) +HEA H162 H(CCCH) +HEA H171 H(CCCH) +HEA H172 H(CCCH) +HEA H18 H(CCC) +HEA H201 H(CCCH) +HEA H202 H(CCCH) +HEA H211 H(CCCH) +HEA H212 H(CCCH) +HEA H22 H(CCC) +HEA H241 H(CCHH) +HEA H242 H(CCHH) +HEA H243 H(CCHH) +HEA H251 H(CCHH) +HEA H252 H(CCHH) +HEA H253 H(CCHH) +HEA H261 H(CCHH) +HEA H262 H(CCHH) +HEA H263 H(CCHH) +HEA H271 H(CCHH) +HEA H272 H(CCHH) +HEA H273 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEA NA FE single 1.945 0.020 1.945 0.020 -HEA NB FE single 2.090 0.020 2.090 0.020 -HEA NC FE single 2.090 0.020 2.090 0.020 -HEA FE ND single 2.090 0.020 2.090 0.020 -HEA CHA C1A double 1.483 0.020 1.483 0.020 -HEA CHA C4D single 1.483 0.020 1.483 0.020 -HEA HHA CHA single 1.082 0.013 0.975 0.010 -HEA CHB C4A double 1.483 0.020 1.483 0.020 -HEA CHB C1B single 1.483 0.020 1.483 0.020 -HEA HHB CHB single 1.082 0.013 0.975 0.010 -HEA CHC C4B double 1.483 0.020 1.483 0.020 -HEA CHC C1C single 1.483 0.020 1.483 0.020 -HEA HHC CHC single 1.082 0.013 0.975 0.010 -HEA CHD C4C single 1.483 0.020 1.483 0.020 -HEA CHD C1D double 1.483 0.020 1.483 0.020 -HEA HHD CHD single 1.082 0.013 0.975 0.010 -HEA NA C1A single 1.455 0.020 1.455 0.020 -HEA C4A NA single 1.455 0.020 1.455 0.020 -HEA C1A C2A single 1.490 0.020 1.490 0.020 -HEA C2A C3A double 1.490 0.020 1.490 0.020 -HEA CAA C2A single 1.510 0.020 1.510 0.020 -HEA C3A C4A single 1.490 0.020 1.490 0.020 -HEA CMA C3A single 1.483 0.020 1.483 0.020 -HEA OMA CMA double 1.220 0.020 1.220 0.020 -HEA HMA CMA single 1.082 0.013 0.975 0.010 -HEA CBA CAA single 1.524 0.020 1.524 0.020 -HEA HAA1 CAA single 1.089 0.010 0.989 0.005 -HEA HAA2 CAA single 1.089 0.010 0.989 0.005 -HEA CGA CBA single 1.510 0.020 1.510 0.020 -HEA HBA1 CBA single 1.089 0.010 0.989 0.005 -HEA HBA2 CBA single 1.089 0.010 0.989 0.005 -HEA O1A CGA deloc 1.250 0.020 1.250 0.020 -HEA O2A CGA deloc 1.250 0.020 1.250 0.020 -HEA NB C1B double 1.337 0.020 1.337 0.020 -HEA C4B NB single 1.337 0.020 1.337 0.020 -HEA C1B C2B single 1.490 0.020 1.490 0.020 -HEA C2B C3B double 1.490 0.020 1.490 0.020 -HEA CMB C2B single 1.506 0.020 1.506 0.020 -HEA C3B C4B single 1.490 0.020 1.490 0.020 -HEA C11 C3B single 1.480 0.020 1.480 0.020 -HEA HMB1 CMB single 1.089 0.010 0.989 0.005 -HEA HMB2 CMB single 1.089 0.010 0.989 0.005 -HEA HMB3 CMB single 1.089 0.010 0.989 0.005 -HEA NC C1C single 1.337 0.020 1.337 0.020 -HEA C4C NC single 1.337 0.020 1.337 0.020 -HEA C1C C2C double 1.490 0.020 1.490 0.020 -HEA C2C C3C single 1.490 0.020 1.490 0.020 -HEA CMC C2C single 1.506 0.020 1.506 0.020 -HEA C3C C4C double 1.490 0.020 1.490 0.020 -HEA CAC C3C single 1.483 0.020 1.483 0.020 -HEA HMC1 CMC single 1.089 0.010 0.989 0.005 -HEA HMC2 CMC single 1.089 0.010 0.989 0.005 -HEA HMC3 CMC single 1.089 0.010 0.989 0.005 -HEA CBC CAC double 1.320 0.020 1.320 0.020 -HEA HAC CAC single 1.082 0.013 0.975 0.010 -HEA HBC1 CBC single 1.082 0.013 0.975 0.010 -HEA HBC2 CBC single 1.082 0.013 0.975 0.010 -HEA ND C1D single 1.337 0.020 1.337 0.020 -HEA ND C4D double 1.337 0.020 1.337 0.020 -HEA C1D C2D single 1.490 0.020 1.490 0.020 -HEA C2D C3D double 1.490 0.020 1.490 0.020 -HEA CMD C2D single 1.506 0.020 1.506 0.020 -HEA C4D C3D single 1.490 0.020 1.490 0.020 -HEA C3D CAD single 1.510 0.020 1.510 0.020 -HEA HMD1 CMD single 1.089 0.010 0.989 0.005 -HEA HMD2 CMD single 1.089 0.010 0.989 0.005 -HEA HMD3 CMD single 1.089 0.010 0.989 0.005 -HEA CAD CBD single 1.524 0.020 1.524 0.020 -HEA HAD1 CAD single 1.089 0.010 0.989 0.005 -HEA HAD2 CAD single 1.089 0.010 0.989 0.005 -HEA CBD CGD single 1.510 0.020 1.510 0.020 -HEA HBD1 CBD single 1.089 0.010 0.989 0.005 -HEA HBD2 CBD single 1.089 0.010 0.989 0.005 -HEA O1D CGD deloc 1.250 0.020 1.250 0.020 -HEA CGD O2D deloc 1.250 0.020 1.250 0.020 -HEA O11 C11 single 1.432 0.020 1.432 0.020 -HEA C12 C11 single 1.524 0.020 1.524 0.020 -HEA H11 C11 single 1.089 0.010 0.989 0.005 -HEA HO1 O11 single 0.970 0.012 0.839 0.014 -HEA C13 C12 single 1.524 0.020 1.524 0.020 -HEA H121 C12 single 1.089 0.010 0.989 0.005 -HEA H122 C12 single 1.089 0.010 0.989 0.005 -HEA C14 C13 single 1.510 0.020 1.510 0.020 -HEA H131 C13 single 1.089 0.010 0.989 0.005 -HEA H132 C13 single 1.089 0.010 0.989 0.005 -HEA C15 C14 double 1.340 0.020 1.340 0.020 -HEA H14 C14 single 1.082 0.013 0.975 0.010 -HEA C16 C15 single 1.510 0.020 1.510 0.020 -HEA C26 C15 single 1.500 0.020 1.500 0.020 -HEA C17 C16 single 1.524 0.020 1.524 0.020 -HEA H161 C16 single 1.089 0.010 0.989 0.005 -HEA H162 C16 single 1.089 0.010 0.989 0.005 -HEA C18 C17 single 1.510 0.020 1.510 0.020 -HEA H171 C17 single 1.089 0.010 0.989 0.005 -HEA H172 C17 single 1.089 0.010 0.989 0.005 -HEA C19 C18 double 1.340 0.020 1.340 0.020 -HEA H18 C18 single 1.082 0.013 0.975 0.010 -HEA C20 C19 single 1.510 0.020 1.510 0.020 -HEA C27 C19 single 1.500 0.020 1.500 0.020 -HEA C21 C20 single 1.524 0.020 1.524 0.020 -HEA H201 C20 single 1.089 0.010 0.989 0.005 -HEA H202 C20 single 1.089 0.010 0.989 0.005 -HEA C22 C21 single 1.510 0.020 1.510 0.020 -HEA H211 C21 single 1.089 0.010 0.989 0.005 -HEA H212 C21 single 1.089 0.010 0.989 0.005 -HEA C23 C22 double 1.340 0.020 1.340 0.020 -HEA H22 C22 single 1.082 0.013 0.975 0.010 -HEA C24 C23 single 1.500 0.020 1.500 0.020 -HEA C25 C23 single 1.500 0.020 1.500 0.020 -HEA H241 C24 single 1.089 0.010 0.989 0.005 -HEA H242 C24 single 1.089 0.010 0.989 0.005 -HEA H243 C24 single 1.089 0.010 0.989 0.005 -HEA H251 C25 single 1.089 0.010 0.989 0.005 -HEA H252 C25 single 1.089 0.010 0.989 0.005 -HEA H253 C25 single 1.089 0.010 0.989 0.005 -HEA H261 C26 single 1.089 0.010 0.989 0.005 -HEA H262 C26 single 1.089 0.010 0.989 0.005 -HEA H263 C26 single 1.089 0.010 0.989 0.005 -HEA H271 C27 single 1.089 0.010 0.989 0.005 -HEA H272 C27 single 1.089 0.010 0.989 0.005 -HEA H273 C27 single 1.089 0.010 0.989 0.005 +HEA FE NA SING n 1.97 0.04 1.97 0.04 +HEA FE NB SING n 1.97 0.04 1.97 0.04 +HEA FE NC SING n 1.97 0.04 1.97 0.04 +HEA FE ND SING n 1.97 0.04 1.97 0.04 +HEA CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEA CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEA CHB C4A DOUBLE n 1.407 0.0200 1.407 0.0200 +HEA CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEA CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +HEA CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEA CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEA CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEA NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEA NA C4A SINGLE y 1.388 0.0142 1.388 0.0142 +HEA C1A C2A SINGLE y 1.375 0.0146 1.375 0.0146 +HEA C2A C3A DOUBLE y 1.410 0.0200 1.410 0.0200 +HEA C2A CAA SINGLE n 1.499 0.0100 1.499 0.0100 +HEA C3A C4A SINGLE y 1.388 0.0111 1.388 0.0111 +HEA C3A CMA SINGLE n 1.443 0.0123 1.443 0.0123 +HEA CMA OMA DOUBLE n 1.213 0.0100 1.213 0.0100 +HEA CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEA CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEA CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEA CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEA NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HEA NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HEA C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HEA C2B C3B DOUBLE y 1.375 0.0200 1.375 0.0200 +HEA C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HEA C3B C4B SINGLE y 1.381 0.0200 1.381 0.0200 +HEA C3B C11 SINGLE n 1.510 0.0100 1.510 0.0100 +HEA NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HEA NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEA C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEA C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEA C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEA C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEA C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEA CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEA ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEA ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HEA C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEA C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEA C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEA C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEA C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEA CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEA CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEA CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEA CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEA C11 O11 SINGLE n 1.435 0.0123 1.435 0.0123 +HEA C11 C12 SINGLE n 1.523 0.0200 1.523 0.0200 +HEA C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +HEA C13 C14 SINGLE n 1.501 0.0100 1.501 0.0100 +HEA C14 C15 DOUBLE n 1.334 0.0100 1.334 0.0100 +HEA C15 C16 SINGLE n 1.510 0.0101 1.510 0.0101 +HEA C15 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +HEA C16 C17 SINGLE n 1.530 0.0200 1.530 0.0200 +HEA C17 C18 SINGLE n 1.499 0.0144 1.499 0.0144 +HEA C18 C19 DOUBLE n 1.334 0.0100 1.334 0.0100 +HEA C19 C20 SINGLE n 1.510 0.0101 1.510 0.0101 +HEA C19 C27 SINGLE n 1.506 0.0100 1.506 0.0100 +HEA C20 C21 SINGLE n 1.530 0.0200 1.530 0.0200 +HEA C21 C22 SINGLE n 1.499 0.0144 1.499 0.0144 +HEA C22 C23 DOUBLE n 1.327 0.0100 1.327 0.0100 +HEA C23 C24 SINGLE n 1.497 0.0185 1.497 0.0185 +HEA C23 C25 SINGLE n 1.497 0.0185 1.497 0.0185 +HEA CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEA CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEA CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEA CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEA CMA HMA SINGLE n 1.085 0.0150 0.944 0.0188 +HEA CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEA CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEA CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEA CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEA CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEA CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEA CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEA CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEA CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEA CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEA CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEA CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEA C11 H11 SINGLE n 1.092 0.0100 0.995 0.0100 +HEA O11 HO1 SINGLE n 0.972 0.0180 0.853 0.0200 +HEA C12 H121 SINGLE n 1.092 0.0100 0.980 0.0168 +HEA C12 H122 SINGLE n 1.092 0.0100 0.980 0.0168 +HEA C13 H131 SINGLE n 1.092 0.0100 0.981 0.0200 +HEA C13 H132 SINGLE n 1.092 0.0100 0.981 0.0200 +HEA C14 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +HEA C16 H161 SINGLE n 1.092 0.0100 0.979 0.0156 +HEA C16 H162 SINGLE n 1.092 0.0100 0.979 0.0156 +HEA C17 H171 SINGLE n 1.092 0.0100 0.978 0.0196 +HEA C17 H172 SINGLE n 1.092 0.0100 0.978 0.0196 +HEA C18 H18 SINGLE n 1.085 0.0150 0.949 0.0200 +HEA C20 H201 SINGLE n 1.092 0.0100 0.979 0.0156 +HEA C20 H202 SINGLE n 1.092 0.0100 0.979 0.0156 +HEA C21 H211 SINGLE n 1.092 0.0100 0.978 0.0196 +HEA C21 H212 SINGLE n 1.092 0.0100 0.978 0.0196 +HEA C22 H22 SINGLE n 1.085 0.0150 0.949 0.0200 +HEA C24 H241 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C24 H242 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C24 H243 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C25 H251 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C25 H252 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C25 H253 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C26 H261 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C26 H262 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C26 H263 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C27 H271 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C27 H272 SINGLE n 1.092 0.0100 0.969 0.0191 +HEA C27 H273 SINGLE n 1.092 0.0100 0.969 0.0191 loop_ _chem_comp_angle.comp_id @@ -401,226 +522,218 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEA O2D CGD O1D 123.000 3.000 -HEA O2D CGD CBD 118.500 3.000 -HEA O1D CGD CBD 118.500 3.000 -HEA CGD CBD HBD1 109.470 3.000 -HEA CGD CBD HBD2 109.470 3.000 -HEA CGD CBD CAD 109.470 3.000 -HEA HBD1 CBD HBD2 107.900 3.000 -HEA HBD1 CBD CAD 109.470 3.000 -HEA HBD2 CBD CAD 109.470 3.000 -HEA CBD CAD HAD1 109.470 3.000 -HEA CBD CAD HAD2 109.470 3.000 -HEA CBD CAD C3D 109.470 3.000 -HEA HAD1 CAD HAD2 107.900 3.000 -HEA HAD1 CAD C3D 109.470 3.000 -HEA HAD2 CAD C3D 109.470 3.000 -HEA CAD C3D C2D 126.000 3.000 -HEA CAD C3D C4D 126.000 3.000 -HEA C2D C3D C4D 108.000 3.000 -HEA C3D C2D CMD 126.000 3.000 -HEA C3D C2D C1D 108.000 3.000 -HEA CMD C2D C1D 126.000 3.000 -HEA C2D CMD HMD3 109.470 3.000 -HEA C2D CMD HMD2 109.470 3.000 -HEA C2D CMD HMD1 109.470 3.000 -HEA HMD3 CMD HMD2 109.470 3.000 -HEA HMD3 CMD HMD1 109.470 3.000 -HEA HMD2 CMD HMD1 109.470 3.000 -HEA C2D C1D CHD 117.000 3.000 -HEA C2D C1D ND 108.000 3.000 -HEA CHD C1D ND 108.000 3.000 -HEA C1D CHD HHD 120.000 3.000 -HEA C1D CHD C4C 120.000 3.000 -HEA HHD CHD C4C 120.000 3.000 -HEA C3D C4D CHA 117.000 3.000 -HEA C3D C4D ND 108.000 3.000 -HEA CHA C4D ND 108.000 3.000 -HEA C4D CHA HHA 120.000 3.000 -HEA C4D CHA C1A 120.000 3.000 -HEA HHA CHA C1A 120.000 3.000 -HEA C4D ND FE 126.000 3.000 -HEA C4D ND C1D 108.000 3.000 -HEA FE ND C1D 126.000 3.000 -HEA ND FE NC 90.000 3.000 -HEA ND FE NA 90.000 3.000 -HEA ND FE NB 180.000 3.000 -HEA NC FE NA 180.000 3.000 -HEA NC FE NB 90.000 3.000 -HEA NA FE NB 90.000 3.000 -HEA FE NC C4C 126.000 3.000 -HEA FE NC C1C 126.000 3.000 -HEA C4C NC C1C 108.000 3.000 -HEA NC C4C C3C 108.000 3.000 -HEA NC C4C CHD 108.000 3.000 -HEA C3C C4C CHD 117.000 3.000 -HEA C4C C3C CAC 117.000 3.000 -HEA C4C C3C C2C 108.000 3.000 -HEA CAC C3C C2C 117.000 3.000 -HEA C3C CAC HAC 120.000 3.000 -HEA C3C CAC CBC 120.000 3.000 -HEA HAC CAC CBC 120.000 3.000 -HEA CAC CBC HBC2 120.000 3.000 -HEA CAC CBC HBC1 120.000 3.000 -HEA HBC2 CBC HBC1 120.000 3.000 -HEA C3C C2C CMC 126.000 3.000 -HEA C3C C2C C1C 108.000 3.000 -HEA CMC C2C C1C 126.000 3.000 -HEA C2C CMC HMC3 109.470 3.000 -HEA C2C CMC HMC2 109.470 3.000 -HEA C2C CMC HMC1 109.470 3.000 -HEA HMC3 CMC HMC2 109.470 3.000 -HEA HMC3 CMC HMC1 109.470 3.000 -HEA HMC2 CMC HMC1 109.470 3.000 -HEA C2C C1C CHC 117.000 3.000 -HEA C2C C1C NC 108.000 3.000 -HEA CHC C1C NC 108.000 3.000 -HEA C1C CHC HHC 120.000 3.000 -HEA C1C CHC C4B 120.000 3.000 -HEA HHC CHC C4B 120.000 3.000 -HEA FE NA C4A 109.500 3.000 -HEA FE NA C1A 109.500 3.000 -HEA C4A NA C1A 109.500 3.000 -HEA NA C4A C3A 108.000 3.000 -HEA NA C4A CHB 108.000 3.000 -HEA C3A C4A CHB 117.000 3.000 -HEA C4A C3A CMA 117.000 3.000 -HEA C4A C3A C2A 108.000 3.000 -HEA CMA C3A C2A 117.000 3.000 -HEA C3A CMA HMA 120.000 3.000 -HEA C3A CMA OMA 120.000 3.000 -HEA HMA CMA OMA 123.000 3.000 -HEA C3A C2A CAA 126.000 3.000 -HEA C3A C2A C1A 108.000 3.000 -HEA CAA C2A C1A 126.000 3.000 -HEA C2A CAA HAA1 109.470 3.000 -HEA C2A CAA HAA2 109.470 3.000 -HEA C2A CAA CBA 109.470 3.000 -HEA HAA1 CAA HAA2 107.900 3.000 -HEA HAA1 CAA CBA 109.470 3.000 -HEA HAA2 CAA CBA 109.470 3.000 -HEA CAA CBA HBA1 109.470 3.000 -HEA CAA CBA HBA2 109.470 3.000 -HEA CAA CBA CGA 109.470 3.000 -HEA HBA1 CBA HBA2 107.900 3.000 -HEA HBA1 CBA CGA 109.470 3.000 -HEA HBA2 CBA CGA 109.470 3.000 -HEA CBA CGA O2A 118.500 3.000 -HEA CBA CGA O1A 118.500 3.000 -HEA O2A CGA O1A 123.000 3.000 -HEA C2A C1A CHA 117.000 3.000 -HEA C2A C1A NA 108.000 3.000 -HEA CHA C1A NA 108.000 3.000 -HEA FE NB C4B 126.000 3.000 -HEA FE NB C1B 126.000 3.000 -HEA C4B NB C1B 108.000 3.000 -HEA NB C4B C3B 108.000 3.000 -HEA NB C4B CHC 108.000 3.000 -HEA C3B C4B CHC 117.000 3.000 -HEA C4B C3B C2B 108.000 3.000 -HEA C4B C3B C11 126.000 3.000 -HEA C2B C3B C11 126.000 3.000 -HEA C3B C2B CMB 126.000 3.000 -HEA C3B C2B C1B 108.000 3.000 -HEA CMB C2B C1B 126.000 3.000 -HEA C2B CMB HMB3 109.470 3.000 -HEA C2B CMB HMB2 109.470 3.000 -HEA C2B CMB HMB1 109.470 3.000 -HEA HMB3 CMB HMB2 109.470 3.000 -HEA HMB3 CMB HMB1 109.470 3.000 -HEA HMB2 CMB HMB1 109.470 3.000 -HEA C2B C1B CHB 117.000 3.000 -HEA C2B C1B NB 108.000 3.000 -HEA CHB C1B NB 108.000 3.000 -HEA C1B CHB HHB 120.000 3.000 -HEA C1B CHB C4A 120.000 3.000 -HEA HHB CHB C4A 120.000 3.000 -HEA C3B C11 H11 109.470 3.000 -HEA C3B C11 O11 109.500 3.000 -HEA C3B C11 C12 109.470 3.000 -HEA H11 C11 O11 109.470 3.000 -HEA H11 C11 C12 108.340 3.000 -HEA O11 C11 C12 109.470 3.000 -HEA C11 O11 HO1 109.470 3.000 -HEA C11 C12 H121 109.470 3.000 -HEA C11 C12 H122 109.470 3.000 -HEA C11 C12 C13 111.000 3.000 -HEA H121 C12 H122 107.900 3.000 -HEA H121 C12 C13 109.470 3.000 -HEA H122 C12 C13 109.470 3.000 -HEA C12 C13 H131 109.470 3.000 -HEA C12 C13 H132 109.470 3.000 -HEA C12 C13 C14 109.470 3.000 -HEA H131 C13 H132 107.900 3.000 -HEA H131 C13 C14 109.470 3.000 -HEA H132 C13 C14 109.470 3.000 -HEA C13 C14 H14 120.000 3.000 -HEA C13 C14 C15 120.500 3.000 -HEA H14 C14 C15 120.000 3.000 -HEA C14 C15 C26 120.000 3.000 -HEA C14 C15 C16 120.000 3.000 -HEA C26 C15 C16 120.000 3.000 -HEA C15 C26 H263 109.470 3.000 -HEA C15 C26 H262 109.470 3.000 -HEA C15 C26 H261 109.470 3.000 -HEA H263 C26 H262 109.470 3.000 -HEA H263 C26 H261 109.470 3.000 -HEA H262 C26 H261 109.470 3.000 -HEA C15 C16 H161 109.470 3.000 -HEA C15 C16 H162 109.470 3.000 -HEA C15 C16 C17 109.470 3.000 -HEA H161 C16 H162 107.900 3.000 -HEA H161 C16 C17 109.470 3.000 -HEA H162 C16 C17 109.470 3.000 -HEA C16 C17 H171 109.470 3.000 -HEA C16 C17 H172 109.470 3.000 -HEA C16 C17 C18 109.470 3.000 -HEA H171 C17 H172 107.900 3.000 -HEA H171 C17 C18 109.470 3.000 -HEA H172 C17 C18 109.470 3.000 -HEA C17 C18 H18 120.000 3.000 -HEA C17 C18 C19 120.500 3.000 -HEA H18 C18 C19 120.000 3.000 -HEA C18 C19 C27 120.000 3.000 -HEA C18 C19 C20 120.000 3.000 -HEA C27 C19 C20 120.000 3.000 -HEA C19 C27 H273 109.470 3.000 -HEA C19 C27 H272 109.470 3.000 -HEA C19 C27 H271 109.470 3.000 -HEA H273 C27 H272 109.470 3.000 -HEA H273 C27 H271 109.470 3.000 -HEA H272 C27 H271 109.470 3.000 -HEA C19 C20 H201 109.470 3.000 -HEA C19 C20 H202 109.470 3.000 -HEA C19 C20 C21 109.470 3.000 -HEA H201 C20 H202 107.900 3.000 -HEA H201 C20 C21 109.470 3.000 -HEA H202 C20 C21 109.470 3.000 -HEA C20 C21 H211 109.470 3.000 -HEA C20 C21 H212 109.470 3.000 -HEA C20 C21 C22 109.470 3.000 -HEA H211 C21 H212 107.900 3.000 -HEA H211 C21 C22 109.470 3.000 -HEA H212 C21 C22 109.470 3.000 -HEA C21 C22 H22 120.000 3.000 -HEA C21 C22 C23 120.500 3.000 -HEA H22 C22 C23 120.000 3.000 -HEA C22 C23 C25 120.000 3.000 -HEA C22 C23 C24 120.000 3.000 -HEA C25 C23 C24 120.000 3.000 -HEA C23 C25 H253 109.470 3.000 -HEA C23 C25 H252 109.470 3.000 -HEA C23 C25 H251 109.470 3.000 -HEA H253 C25 H252 109.470 3.000 -HEA H253 C25 H251 109.470 3.000 -HEA H252 C25 H251 109.470 3.000 -HEA C23 C24 H243 109.470 3.000 -HEA C23 C24 H242 109.470 3.000 -HEA C23 C24 H241 109.470 3.000 -HEA H243 C24 H242 109.470 3.000 -HEA H243 C24 H241 109.470 3.000 -HEA H242 C24 H241 109.470 3.000 +HEA C1A CHA C4D 124.237 3.00 +HEA C1A CHA HHA 117.882 3.00 +HEA C4D CHA HHA 117.882 3.00 +HEA C4A CHB C1B 124.237 3.00 +HEA C4A CHB HHB 117.882 3.00 +HEA C1B CHB HHB 117.882 3.00 +HEA C4B CHC C1C 124.237 3.00 +HEA C4B CHC HHC 117.882 3.00 +HEA C1C CHC HHC 117.882 3.00 +HEA C4C CHD C1D 124.237 3.00 +HEA C4C CHD HHD 117.882 3.00 +HEA C1D CHD HHD 117.882 3.00 +HEA C1A NA C4A 105.796 3.00 +HEA CHA C1A NA 122.477 3.00 +HEA CHA C1A C2A 128.232 3.00 +HEA NA C1A C2A 109.291 1.50 +HEA C1A C2A C3A 108.186 3.00 +HEA C1A C2A CAA 126.072 3.00 +HEA C3A C2A CAA 125.741 1.55 +HEA C2A C3A C4A 107.432 3.00 +HEA C2A C3A CMA 124.148 3.00 +HEA C4A C3A CMA 128.419 3.00 +HEA CHB C4A NA 121.757 3.00 +HEA CHB C4A C3A 128.949 3.00 +HEA NA C4A C3A 109.294 2.29 +HEA C3A CMA OMA 125.241 2.01 +HEA C3A CMA HMA 117.196 1.50 +HEA OMA CMA HMA 117.560 1.50 +HEA C2A CAA CBA 113.932 3.00 +HEA C2A CAA HAA1 109.001 1.50 +HEA C2A CAA HAA2 109.001 1.50 +HEA CBA CAA HAA1 108.631 1.50 +HEA CBA CAA HAA2 108.631 1.50 +HEA HAA1 CAA HAA2 107.419 2.31 +HEA CAA CBA CGA 114.716 3.00 +HEA CAA CBA HBA1 108.790 1.50 +HEA CAA CBA HBA2 108.790 1.50 +HEA CGA CBA HBA1 108.586 1.50 +HEA CGA CBA HBA2 108.586 1.50 +HEA HBA1 CBA HBA2 107.505 1.50 +HEA CBA CGA O1A 117.968 3.00 +HEA CBA CGA O2A 117.968 3.00 +HEA O1A CGA O2A 124.063 1.82 +HEA C1B NB C4B 105.249 3.00 +HEA CHB C1B NB 122.751 3.00 +HEA CHB C1B C2B 128.506 3.00 +HEA NB C1B C2B 108.743 1.50 +HEA C1B C2B C3B 108.632 3.00 +HEA C1B C2B CMB 126.744 1.50 +HEA C3B C2B CMB 124.624 3.00 +HEA C2B C3B C4B 108.632 3.00 +HEA C2B C3B C11 125.684 3.00 +HEA C4B C3B C11 125.684 3.00 +HEA CHC C4B NB 122.751 3.00 +HEA CHC C4B C3B 128.506 3.00 +HEA NB C4B C3B 108.743 1.50 +HEA C2B CMB HMB1 109.572 1.50 +HEA C2B CMB HMB2 109.572 1.50 +HEA C2B CMB HMB3 109.572 1.50 +HEA HMB1 CMB HMB2 109.322 1.87 +HEA HMB1 CMB HMB3 109.322 1.87 +HEA HMB2 CMB HMB3 109.322 1.87 +HEA C1C NC C4C 105.796 3.00 +HEA CHC C1C NC 122.477 3.00 +HEA CHC C1C C2C 128.232 3.00 +HEA NC C1C C2C 109.291 1.50 +HEA C1C C2C C3C 108.186 3.00 +HEA C1C C2C CMC 126.778 1.50 +HEA C3C C2C CMC 125.036 3.00 +HEA C2C C3C C4C 107.432 3.00 +HEA C2C C3C CAC 125.770 3.00 +HEA C4C C3C CAC 126.798 3.00 +HEA CHD C4C NC 121.757 3.00 +HEA CHD C4C C3C 128.949 3.00 +HEA NC C4C C3C 109.294 2.29 +HEA C2C CMC HMC1 109.572 1.50 +HEA C2C CMC HMC2 109.572 1.50 +HEA C2C CMC HMC3 109.572 1.50 +HEA HMC1 CMC HMC2 109.322 1.87 +HEA HMC1 CMC HMC3 109.322 1.87 +HEA HMC2 CMC HMC3 109.322 1.87 +HEA C3C CAC CBC 127.109 3.00 +HEA C3C CAC HAC 116.019 1.61 +HEA CBC CAC HAC 116.872 2.59 +HEA CAC CBC HBC1 119.970 1.50 +HEA CAC CBC HBC2 119.970 1.50 +HEA HBC1 CBC HBC2 120.061 1.50 +HEA C1D ND C4D 105.249 3.00 +HEA CHD C1D ND 122.751 3.00 +HEA CHD C1D C2D 128.506 3.00 +HEA ND C1D C2D 108.743 1.50 +HEA C1D C2D C3D 108.632 3.00 +HEA C1D C2D CMD 126.624 1.50 +HEA C3D C2D CMD 124.744 3.00 +HEA C2D C3D C4D 108.632 3.00 +HEA C2D C3D CAD 125.990 1.50 +HEA C4D C3D CAD 125.377 3.00 +HEA CHA C4D ND 122.751 3.00 +HEA CHA C4D C3D 128.506 3.00 +HEA ND C4D C3D 108.743 1.50 +HEA C2D CMD HMD1 109.572 1.50 +HEA C2D CMD HMD2 109.572 1.50 +HEA C2D CMD HMD3 109.572 1.50 +HEA HMD1 CMD HMD2 109.322 1.87 +HEA HMD1 CMD HMD3 109.322 1.87 +HEA HMD2 CMD HMD3 109.322 1.87 +HEA C3D CAD CBD 113.932 3.00 +HEA C3D CAD HAD1 109.001 1.50 +HEA C3D CAD HAD2 109.001 1.50 +HEA CBD CAD HAD1 108.631 1.50 +HEA CBD CAD HAD2 108.631 1.50 +HEA HAD1 CAD HAD2 107.419 2.31 +HEA CAD CBD CGD 114.716 3.00 +HEA CAD CBD HBD1 108.790 1.50 +HEA CAD CBD HBD2 108.790 1.50 +HEA CGD CBD HBD1 108.586 1.50 +HEA CGD CBD HBD2 108.586 1.50 +HEA HBD1 CBD HBD2 107.505 1.50 +HEA CBD CGD O1D 117.968 3.00 +HEA CBD CGD O2D 117.968 3.00 +HEA O1D CGD O2D 124.063 1.82 +HEA C3B C11 O11 108.273 2.37 +HEA C3B C11 C12 111.578 1.85 +HEA C3B C11 H11 108.777 1.50 +HEA O11 C11 C12 110.778 3.00 +HEA O11 C11 H11 108.156 1.50 +HEA C12 C11 H11 107.263 1.50 +HEA C11 O11 HO1 108.896 3.00 +HEA C11 C12 C13 113.393 3.00 +HEA C11 C12 H121 108.970 1.50 +HEA C11 C12 H122 108.970 1.50 +HEA C13 C12 H121 108.873 1.50 +HEA C13 C12 H122 108.873 1.50 +HEA H121 C12 H122 107.693 2.03 +HEA C12 C13 C14 113.337 3.00 +HEA C12 C13 H131 108.870 1.50 +HEA C12 C13 H132 108.870 1.50 +HEA C14 C13 H131 109.189 1.50 +HEA C14 C13 H132 109.189 1.50 +HEA H131 C13 H132 107.682 2.95 +HEA C13 C14 C15 128.138 1.50 +HEA C13 C14 H14 115.645 2.32 +HEA C15 C14 H14 116.218 1.50 +HEA C14 C15 C16 121.019 1.50 +HEA C14 C15 C26 123.875 1.50 +HEA C16 C15 C26 115.106 1.50 +HEA C15 C16 C17 113.569 3.00 +HEA C15 C16 H161 108.787 1.50 +HEA C15 C16 H162 108.787 1.50 +HEA C17 C16 H161 108.900 1.50 +HEA C17 C16 H162 108.900 1.50 +HEA H161 C16 H162 107.670 1.50 +HEA C16 C17 C18 112.257 3.00 +HEA C16 C17 H171 109.163 1.50 +HEA C16 C17 H172 109.163 1.50 +HEA C18 C17 H171 109.189 1.50 +HEA C18 C17 H172 109.189 1.50 +HEA H171 C17 H172 107.682 2.95 +HEA C17 C18 C19 128.138 1.50 +HEA C17 C18 H18 115.645 2.32 +HEA C19 C18 H18 116.218 1.50 +HEA C18 C19 C20 121.019 1.50 +HEA C18 C19 C27 123.875 1.50 +HEA C20 C19 C27 115.106 1.50 +HEA C19 C20 C21 113.569 3.00 +HEA C19 C20 H201 108.787 1.50 +HEA C19 C20 H202 108.787 1.50 +HEA C21 C20 H201 108.900 1.50 +HEA C21 C20 H202 108.900 1.50 +HEA H201 C20 H202 107.670 1.50 +HEA C20 C21 C22 112.257 3.00 +HEA C20 C21 H211 109.163 1.50 +HEA C20 C21 H212 109.163 1.50 +HEA C22 C21 H211 109.189 1.50 +HEA C22 C21 H212 109.189 1.50 +HEA H211 C21 H212 107.682 2.95 +HEA C21 C22 C23 128.168 1.83 +HEA C21 C22 H22 115.670 2.32 +HEA C23 C22 H22 116.162 1.50 +HEA C22 C23 C24 122.695 2.79 +HEA C22 C23 C25 122.691 2.79 +HEA C24 C23 C25 114.605 1.50 +HEA C23 C24 H241 109.631 1.50 +HEA C23 C24 H242 109.631 1.50 +HEA C23 C24 H243 109.631 1.50 +HEA H241 C24 H242 109.310 2.16 +HEA H241 C24 H243 109.310 2.16 +HEA H242 C24 H243 109.310 2.16 +HEA C23 C25 H251 109.631 1.50 +HEA C23 C25 H252 109.631 1.50 +HEA C23 C25 H253 109.631 1.50 +HEA H251 C25 H252 109.310 2.16 +HEA H251 C25 H253 109.310 2.16 +HEA H252 C25 H253 109.310 2.16 +HEA C15 C26 H261 109.593 1.50 +HEA C15 C26 H262 109.593 1.50 +HEA C15 C26 H263 109.593 1.50 +HEA H261 C26 H262 109.310 2.16 +HEA H261 C26 H263 109.310 2.16 +HEA H262 C26 H263 109.310 2.16 +HEA C19 C27 H271 109.593 1.50 +HEA C19 C27 H272 109.593 1.50 +HEA C19 C27 H273 109.593 1.50 +HEA H271 C27 H272 109.310 2.16 +HEA H271 C27 H273 109.310 2.16 +HEA H272 C27 H273 109.310 2.16 +HEA NB FE NA 90.107 6.048 +HEA NB FE ND 180.0 9.397 +HEA NB FE NC 90.107 6.048 +HEA NA FE ND 90.107 6.048 +HEA NA FE NC 180.0 9.397 +HEA ND FE NC 90.107 6.048 loop_ _chem_comp_tor.comp_id @@ -632,68 +745,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEA var_1 O2D CGD CBD CAD 106.202 20.000 3 -HEA var_2 CGD CBD CAD C3D 177.076 20.000 3 -HEA var_3 CBD CAD C3D C4D -126.733 20.000 2 -HEA CONST_1 CAD C3D C2D C1D 150.000 0.000 0 -HEA var_4 C3D C2D CMD HMD1 -4.281 20.000 1 -HEA CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEA var_5 C2D C1D CHD C4C -150.000 20.000 1 -HEA var_6 C1D CHD C4C NC -30.000 20.000 1 -HEA CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEA var_7 C3D C4D CHA C1A 150.000 20.000 1 -HEA var_8 C4D CHA C1A C2A -150.000 20.000 1 -HEA CONST_4 C3D C4D ND FE 180.000 0.000 0 -HEA CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HEA var_9 C1D ND FE NC 0.000 20.000 1 -HEA var_10 C4C NC FE ND 0.000 20.000 1 -HEA CONST_6 FE NC C1C C2C 180.000 0.000 0 -HEA CONST_7 FE NC C4C C3C 180.000 0.000 0 -HEA CONST_8 NC C4C C3C C2C 0.000 0.000 0 -HEA var_11 C4C C3C CAC CBC 137.192 20.000 1 -HEA CONST_9 C3C CAC CBC HBC1 0.014 0.000 0 -HEA CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -HEA var_12 C3C C2C CMC HMC1 7.466 20.000 1 -HEA CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -HEA var_13 C2C C1C CHC C4B 180.000 20.000 1 -HEA var_14 C1C CHC C4B NB 0.000 20.000 1 -HEA var_15 C1A NA FE ND 0.000 20.000 1 -HEA CONST_12 FE NA C1A C2A 180.000 0.000 0 -HEA CONST_13 FE NA C4A C3A 180.000 0.000 0 -HEA CONST_14 NA C4A C3A C2A 0.000 0.000 0 -HEA var_16 C4A C3A CMA OMA 0.415 20.000 1 -HEA CONST_15 C4A C3A C2A C1A 0.000 0.000 0 -HEA var_17 C3A C2A CAA CBA 68.969 20.000 2 -HEA var_18 C2A CAA CBA CGA 171.146 20.000 3 -HEA var_19 CAA CBA CGA O1A 145.964 20.000 3 -HEA CONST_16 C3A C2A C1A CHA 180.000 0.000 0 -HEA var_20 C4B NB FE NC 0.000 20.000 1 -HEA CONST_17 FE NB C1B C2B 180.000 0.000 0 -HEA CONST_18 FE NB C4B C3B 180.000 0.000 0 -HEA CONST_19 NB C4B C3B C11 180.000 0.000 0 -HEA CONST_20 C4B C3B C2B C1B 0.000 0.000 0 -HEA var_21 C3B C2B CMB HMB1 -2.552 20.000 1 -HEA CONST_21 C3B C2B C1B CHB 180.000 0.000 0 -HEA var_22 C2B C1B CHB C4A 180.000 20.000 1 -HEA var_23 C1B CHB C4A NA -30.000 20.000 1 -HEA var_24 C4B C3B C11 C12 74.224 20.000 1 -HEA var_25 C3B C11 O11 HO1 -179.955 20.000 1 -HEA var_26 C3B C11 C12 C13 166.717 20.000 3 -HEA var_27 C11 C12 C13 C14 173.213 20.000 3 -HEA var_28 C12 C13 C14 C15 111.708 20.000 1 -HEA CONST_22 C13 C14 C15 C16 176.384 0.000 0 -HEA var_29 C14 C15 C26 H261 179.988 20.000 1 -HEA var_30 C14 C15 C16 C17 -83.002 20.000 3 -HEA var_31 C15 C16 C17 C18 -66.502 20.000 3 -HEA var_32 C16 C17 C18 C19 -110.250 20.000 1 -HEA CONST_23 C17 C18 C19 C20 179.069 0.000 0 -HEA var_33 C18 C19 C27 H271 179.967 20.000 1 -HEA var_34 C18 C19 C20 C21 -110.333 20.000 3 -HEA var_35 C19 C20 C21 C22 69.131 20.000 3 -HEA var_36 C20 C21 C22 C23 141.433 20.000 1 -HEA CONST_24 C21 C22 C23 C24 -17.422 0.000 0 -HEA var_37 C22 C23 C25 H251 179.971 20.000 1 -HEA var_38 C22 C23 C24 H241 -179.973 20.000 1 +HEA sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HEA sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HEA sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HEA sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HEA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEA sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +HEA const_15 C2B C1B NB C4B 0.000 0.0 1 +HEA const_95 C3B C4B NB C1B 0.000 0.0 1 +HEA const_17 NB C1B C2B C3B 0.000 0.0 1 +HEA const_20 CHB C1B C2B CMB 0.000 0.0 1 +HEA const_21 C1B C2B C3B C4B 0.000 0.0 1 +HEA const_24 CMB C2B C3B C11 0.000 0.0 1 +HEA sp2_sp3_13 C1B C2B CMB HMB1 150.000 20.0 6 +HEA const_25 C2B C3B C4B NB 0.000 0.0 1 +HEA const_28 C11 C3B C4B CHC 0.000 0.0 1 +HEA sp2_sp3_19 C2B C3B C11 O11 150.000 20.0 6 +HEA sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HEA sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HEA sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HEA sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HEA const_29 C2C C1C NC C4C 0.000 0.0 1 +HEA const_97 C3C C4C NC C1C 0.000 0.0 1 +HEA const_31 NC C1C C2C C3C 0.000 0.0 1 +HEA const_34 CHC C1C C2C CMC 0.000 0.0 1 +HEA const_35 C1C C2C C3C C4C 0.000 0.0 1 +HEA const_38 CMC C2C C3C CAC 0.000 0.0 1 +HEA sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +HEA const_39 C2C C3C C4C NC 0.000 0.0 1 +HEA const_42 CAC C3C C4C CHD 0.000 0.0 1 +HEA sp2_sp2_99 C2C C3C CAC CBC 180.000 5.0 2 +HEA sp2_sp2_102 C4C C3C CAC HAC 180.000 5.0 2 +HEA sp2_sp2_103 C3C CAC CBC HBC1 180.000 5.0 2 +HEA sp2_sp2_106 HAC CAC CBC HBC2 180.000 5.0 2 +HEA sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HEA sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HEA sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HEA sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HEA const_43 C2D C1D ND C4D 0.000 0.0 1 +HEA const_107 C3D C4D ND C1D 0.000 0.0 1 +HEA const_45 ND C1D C2D C3D 0.000 0.0 1 +HEA const_48 CHD C1D C2D CMD 0.000 0.0 1 +HEA const_49 C1D C2D C3D C4D 0.000 0.0 1 +HEA const_52 CMD C2D C3D CAD 0.000 0.0 1 +HEA sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +HEA const_53 C2D C3D C4D ND 0.000 0.0 1 +HEA const_56 CAD C3D C4D CHA 0.000 0.0 1 +HEA sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +HEA sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HEA sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +HEA sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HEA sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HEA sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HEA sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HEA sp3_sp3_20 C12 C11 O11 HO1 60.000 10.0 3 +HEA sp3_sp3_25 O11 C11 C12 C13 60.000 10.0 3 +HEA sp3_sp3_31 C11 C12 C13 C14 180.000 10.0 3 +HEA sp2_sp3_50 C15 C14 C13 C12 120.000 20.0 6 +HEA sp2_sp2_109 C13 C14 C15 C16 180.000 5.0 2 +HEA sp2_sp2_112 H14 C14 C15 C26 180.000 5.0 2 +HEA sp2_sp3_56 C14 C15 C16 C17 120.000 20.0 6 +HEA sp2_sp3_61 C14 C15 C26 H261 0.000 20.0 6 +HEA sp3_sp3_40 C15 C16 C17 C18 180.000 10.0 3 +HEA sp2_sp3_68 C19 C18 C17 C16 120.000 20.0 6 +HEA sp2_sp2_113 C17 C18 C19 C20 180.000 5.0 2 +HEA sp2_sp2_116 H18 C18 C19 C27 180.000 5.0 2 +HEA const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HEA const_89 C3A C4A NA C1A 0.000 0.0 1 +HEA sp2_sp3_74 C18 C19 C20 C21 120.000 20.0 6 +HEA sp2_sp3_79 C18 C19 C27 H271 0.000 20.0 6 +HEA sp3_sp3_49 C19 C20 C21 C22 180.000 10.0 3 +HEA sp2_sp3_86 C23 C22 C21 C20 120.000 20.0 6 +HEA sp2_sp2_117 C21 C22 C23 C24 180.000 5.0 2 +HEA sp2_sp2_120 H22 C22 C23 C25 180.000 5.0 2 +HEA sp2_sp3_91 C22 C23 C24 H241 0.000 20.0 6 +HEA sp2_sp3_97 C22 C23 C25 H251 0.000 20.0 6 +HEA const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HEA const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HEA sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HEA const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HEA const_10 CAA C2A C3A CMA 0.000 0.0 1 +HEA const_11 C2A C3A C4A NA 0.000 0.0 1 +HEA const_14 CMA C3A C4A CHB 0.000 0.0 1 +HEA sp2_sp2_91 C2A C3A CMA OMA 180.000 5.0 2 +HEA sp2_sp2_94 C4A C3A CMA HMA 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -703,113 +838,149 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HEA chir_01 NA FE C1A C4A negativ -HEA chir_02 C11 C3B O11 C12 negativ -HEA chir_03 FE ND NB NC cross2 +HEA chir_1 C11 O11 C3B C12 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEA plan-1 CHA 0.020 -HEA plan-1 C1A 0.020 -HEA plan-1 C4D 0.020 -HEA plan-1 HHA 0.020 -HEA plan-2 CHB 0.020 -HEA plan-2 C4A 0.020 -HEA plan-2 C1B 0.020 -HEA plan-2 HHB 0.020 -HEA plan-3 CHC 0.020 -HEA plan-3 C4B 0.020 -HEA plan-3 C1C 0.020 -HEA plan-3 HHC 0.020 -HEA plan-4 CHD 0.020 -HEA plan-4 C4C 0.020 -HEA plan-4 C1D 0.020 -HEA plan-4 HHD 0.020 -HEA plan-5 C1A 0.020 -HEA plan-5 CHA 0.020 -HEA plan-5 NA 0.020 -HEA plan-5 C2A 0.020 -HEA plan-5 C3A 0.020 -HEA plan-5 C4A 0.020 -HEA plan-5 CAA 0.020 -HEA plan-5 CMA 0.020 -HEA plan-5 CHB 0.020 -HEA plan-5 HHA 0.020 -HEA plan-5 HMA 0.020 -HEA plan-5 HHB 0.020 -HEA plan-6 CMA 0.020 -HEA plan-6 C3A 0.020 -HEA plan-6 OMA 0.020 -HEA plan-6 HMA 0.020 -HEA plan-7 CGA 0.020 -HEA plan-7 CBA 0.020 -HEA plan-7 O1A 0.020 -HEA plan-7 O2A 0.020 -HEA plan-8 NB 0.020 -HEA plan-8 FE 0.020 -HEA plan-8 C1B 0.020 -HEA plan-8 C4B 0.020 -HEA plan-8 C2B 0.020 -HEA plan-8 C3B 0.020 -HEA plan-8 CHB 0.020 -HEA plan-8 CMB 0.020 -HEA plan-8 C11 0.020 -HEA plan-8 CHC 0.020 -HEA plan-8 HHB 0.020 -HEA plan-8 HHC 0.020 -HEA plan-9 NC 0.020 -HEA plan-9 FE 0.020 -HEA plan-9 C1C 0.020 -HEA plan-9 C4C 0.020 -HEA plan-9 C2C 0.020 -HEA plan-9 C3C 0.020 -HEA plan-9 CHC 0.020 -HEA plan-9 CMC 0.020 -HEA plan-9 CAC 0.020 -HEA plan-9 CHD 0.020 -HEA plan-9 HHC 0.020 -HEA plan-9 HAC 0.020 -HEA plan-9 HHD 0.020 -HEA plan-10 CAC 0.020 -HEA plan-10 C3C 0.020 -HEA plan-10 CBC 0.020 -HEA plan-10 HAC 0.020 -HEA plan-10 HBC1 0.020 -HEA plan-10 HBC2 0.020 -HEA plan-11 ND 0.020 -HEA plan-11 FE 0.020 -HEA plan-11 C1D 0.020 -HEA plan-11 C4D 0.020 -HEA plan-11 C2D 0.020 -HEA plan-11 C3D 0.020 -HEA plan-11 CHD 0.020 -HEA plan-11 CMD 0.020 -HEA plan-11 CAD 0.020 -HEA plan-11 CHA 0.020 -HEA plan-11 HHD 0.020 -HEA plan-11 HHA 0.020 -HEA plan-12 CGD 0.020 -HEA plan-12 CBD 0.020 -HEA plan-12 O1D 0.020 -HEA plan-12 O2D 0.020 -HEA plan-13 C14 0.020 -HEA plan-13 C13 0.020 -HEA plan-13 C15 0.020 -HEA plan-13 H14 0.020 -HEA plan-13 C16 0.020 -HEA plan-13 C26 0.020 -HEA plan-14 C18 0.020 -HEA plan-14 C17 0.020 -HEA plan-14 C19 0.020 -HEA plan-14 H18 0.020 -HEA plan-14 C20 0.020 -HEA plan-14 C27 0.020 -HEA plan-15 C22 0.020 -HEA plan-15 C21 0.020 -HEA plan-15 C23 0.020 -HEA plan-15 H22 0.020 -HEA plan-15 C24 0.020 -HEA plan-15 C25 0.020 +HEA plan-1 C11 0.020 +HEA plan-1 C1B 0.020 +HEA plan-1 C2B 0.020 +HEA plan-1 C3B 0.020 +HEA plan-1 C4B 0.020 +HEA plan-1 CHB 0.020 +HEA plan-1 CHC 0.020 +HEA plan-1 CMB 0.020 +HEA plan-1 NB 0.020 +HEA plan-2 C1C 0.020 +HEA plan-2 C2C 0.020 +HEA plan-2 C3C 0.020 +HEA plan-2 C4C 0.020 +HEA plan-2 CAC 0.020 +HEA plan-2 CHC 0.020 +HEA plan-2 CHD 0.020 +HEA plan-2 CMC 0.020 +HEA plan-2 NC 0.020 +HEA plan-3 C1D 0.020 +HEA plan-3 C2D 0.020 +HEA plan-3 C3D 0.020 +HEA plan-3 C4D 0.020 +HEA plan-3 CAD 0.020 +HEA plan-3 CHA 0.020 +HEA plan-3 CHD 0.020 +HEA plan-3 CMD 0.020 +HEA plan-3 ND 0.020 +HEA plan-4 C1A 0.020 +HEA plan-4 C2A 0.020 +HEA plan-4 C3A 0.020 +HEA plan-4 C4A 0.020 +HEA plan-4 CAA 0.020 +HEA plan-4 CHA 0.020 +HEA plan-4 CHB 0.020 +HEA plan-4 CMA 0.020 +HEA plan-4 NA 0.020 +HEA plan-5 C1A 0.020 +HEA plan-5 C4D 0.020 +HEA plan-5 CHA 0.020 +HEA plan-5 HHA 0.020 +HEA plan-6 C1B 0.020 +HEA plan-6 C4A 0.020 +HEA plan-6 CHB 0.020 +HEA plan-6 HHB 0.020 +HEA plan-7 C1C 0.020 +HEA plan-7 C4B 0.020 +HEA plan-7 CHC 0.020 +HEA plan-7 HHC 0.020 +HEA plan-8 C1D 0.020 +HEA plan-8 C4C 0.020 +HEA plan-8 CHD 0.020 +HEA plan-8 HHD 0.020 +HEA plan-9 C3A 0.020 +HEA plan-9 CMA 0.020 +HEA plan-9 HMA 0.020 +HEA plan-9 OMA 0.020 +HEA plan-10 CBA 0.020 +HEA plan-10 CGA 0.020 +HEA plan-10 O1A 0.020 +HEA plan-10 O2A 0.020 +HEA plan-11 C3C 0.020 +HEA plan-11 CAC 0.020 +HEA plan-11 CBC 0.020 +HEA plan-11 HAC 0.020 +HEA plan-12 CAC 0.020 +HEA plan-12 CBC 0.020 +HEA plan-12 HBC1 0.020 +HEA plan-12 HBC2 0.020 +HEA plan-13 CBD 0.020 +HEA plan-13 CGD 0.020 +HEA plan-13 O1D 0.020 +HEA plan-13 O2D 0.020 +HEA plan-14 C13 0.020 +HEA plan-14 C14 0.020 +HEA plan-14 C15 0.020 +HEA plan-14 H14 0.020 +HEA plan-15 C14 0.020 +HEA plan-15 C15 0.020 +HEA plan-15 C16 0.020 +HEA plan-15 C26 0.020 +HEA plan-16 C17 0.020 +HEA plan-16 C18 0.020 +HEA plan-16 C19 0.020 +HEA plan-16 H18 0.020 +HEA plan-17 C18 0.020 +HEA plan-17 C19 0.020 +HEA plan-17 C20 0.020 +HEA plan-17 C27 0.020 +HEA plan-18 C21 0.020 +HEA plan-18 C22 0.020 +HEA plan-18 C23 0.020 +HEA plan-18 H22 0.020 +HEA plan-19 C22 0.020 +HEA plan-19 C23 0.020 +HEA plan-19 C24 0.020 +HEA plan-19 C25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEA ring-1 NB YES +HEA ring-1 C1B YES +HEA ring-1 C2B YES +HEA ring-1 C3B YES +HEA ring-1 C4B YES +HEA ring-2 NC YES +HEA ring-2 C1C YES +HEA ring-2 C2C YES +HEA ring-2 C3C YES +HEA ring-2 C4C YES +HEA ring-3 ND YES +HEA ring-3 C1D YES +HEA ring-3 C2D YES +HEA ring-3 C3D YES +HEA ring-3 C4D YES +HEA ring-4 NA YES +HEA ring-4 C1A YES +HEA ring-4 C2A YES +HEA ring-4 C3A YES +HEA ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEA acedrg 287 "dictionary generator" +HEA acedrg_database 12 "data source" +HEA rdkit 2019.09.1 "Chemoinformatics tool" +HEA servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HEA servalcat 0.4.62 'optimization tool' diff --git a/h/HEB.cif b/h/HEB.cif index 0dad330c31..c9270a3483 100644 --- a/h/HEB.cif +++ b/h/HEB.cif @@ -7,93 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEB HEB 'HEME B/C ' NON-POLYMER 75 43 . +HEB HEB "HEME B/C" NON-POLYMER 74 42 . data_comp_HEB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEB O2D O OC -0.500 3.854 -2.443 2.344 -HEB CGD C C 0.000 2.899 -2.882 3.019 -HEB O1D O OC -0.500 1.876 -2.213 3.279 -HEB CBD C CH2 0.000 2.979 -4.296 3.536 -HEB HBD1 H H 0.000 2.273 -4.446 4.213 -HEB HBD2 H H 0.000 3.861 -4.457 3.952 -HEB CAD C CH2 0.000 2.773 -5.245 2.37 -HEB HAD1 H H 0.000 2.529 -6.144 2.704 -HEB HAD2 H H 0.000 3.603 -5.315 1.836 -HEB C3D C CR5 0.000 1.657 -4.69 1.53 -HEB C2D C CR5 0.000 0.22 -4.734 1.798 -HEB CMD C CH3 0.000 -0.48 -5.358 2.969 -HEB HMD3 H H 0.000 0.156 -5.431 3.722 -HEB HMD2 H H 0.000 -0.804 -6.257 2.716 -HEB HMD1 H H 0.000 -1.246 -4.79 3.232 -HEB C1D C CR5 0.000 -0.355 -4.021 0.634 -HEB CHD C C1 0.000 -1.81 -3.841 0.503 -HEB HHD H H 0.000 -2.333 -4.223 1.228 -HEB C4D C CR5 0.000 1.73 -3.95 0.252 -HEB CHA C C1 0.000 3.025 -3.674 -0.385 -HEB HHA H H 0.000 3.82 -3.996 0.078 -HEB ND N NR5 0.000 0.544 -3.57 -0.258 -HEB FE FE FE 0.000 0.176 -2.522 -2.031 -HEB NB N NR5 0.000 -0.17 -1.475 -3.813 -HEB C4B C CR5 0.000 -1.352 -1.084 -4.326 -HEB C3B C CR5 0.000 -1.268 -0.36 -5.615 -HEB CAB C CH2 0.000 -2.37 0.217 -6.458 -HEB HAB H H 0.000 -2.217 -0.008 -7.409 -HEB HAB2 H H 0.000 -3.245 -0.149 -6.18 -HEB CBB C CH3 0.000 -2.35 1.712 -6.277 -HEB HBB3 H H 0.000 -3.097 2.116 -6.785 -HEB HBB2 H H 0.000 -1.488 2.067 -6.609 -HEB HBB1 H H 0.000 -2.446 1.92 -5.315 -HEB C2B C CR5 0.000 0.172 -0.324 -5.878 -HEB CMB C CH3 0.000 0.888 0.286 -7.047 -HEB HMB3 H H 0.000 0.261 0.866 -7.545 -HEB HMB2 H H 0.000 1.218 -0.435 -7.639 -HEB HMB1 H H 0.000 1.651 0.822 -6.718 -HEB C1B C CR5 0.000 0.737 -1.037 -4.71 -HEB CHB C C1 0.000 2.191 -1.232 -4.577 -HEB HHB H H 0.000 2.752 -0.873 -5.288 -HEB NC N NR5 0.000 -1.888 -2.588 -1.644 -HEB C4C C CR5 0.000 -2.534 -3.152 -0.589 -HEB C3C C CR5 0.000 -4.018 -2.993 -0.667 -HEB CAC C C1 0.000 -5.153 -3.412 0.204 -HEB HAC H H 0.000 -6.049 -3.171 -0.092 -HEB CBC C C2 0.000 -5.057 -4.081 1.339 -HEB HBC2 H H 0.000 -5.871 -4.303 1.827 -HEB HBC1 H H 0.000 -4.198 -4.359 1.702 -HEB C2C C CR5 0.000 -4.248 -2.255 -1.908 -HEB CMC C CH3 0.000 -5.547 -1.802 -2.515 -HEB HMC3 H H 0.000 -6.275 -2.403 -2.219 -HEB HMC2 H H 0.000 -5.474 -1.829 -3.5 -HEB HMC1 H H 0.000 -5.739 -0.878 -2.221 -HEB C1C C CR5 0.000 -2.872 -2.066 -2.413 -HEB CHC C C1 0.000 -2.648 -1.348 -3.681 -HEB HHC H H 0.000 -3.441 -1.018 -4.142 -HEB NA N NR5 0.000 2.237 -2.463 -2.412 -HEB C4A C CR5 0.000 2.876 -1.915 -3.466 -HEB C3A C CR5 0.000 4.352 -2.042 -3.442 -HEB CMA C CH3 0.000 5.36 -1.554 -4.441 -HEB HMA3 H H 0.000 5.015 -1.708 -5.355 -HEB HMA2 H H 0.000 6.206 -2.051 -4.314 -HEB HMA1 H H 0.000 5.516 -0.587 -4.303 -HEB C2A C CR5 0.000 4.597 -2.763 -2.193 -HEB C1A C CR5 0.000 3.234 -2.966 -1.657 -HEB CAA C CH2 0.000 5.913 -3.199 -1.614 -HEB HAA1 H H 0.000 6.619 -2.548 -1.853 -HEB HAA2 H H 0.000 5.849 -3.258 -0.629 -HEB CBA C CH2 0.000 6.244 -4.561 -2.195 -HEB HBA1 H H 0.000 6.258 -4.501 -3.182 -HEB HBA2 H H 0.000 7.135 -4.854 -1.881 -HEB CGA C C 0.000 5.189 -5.543 -1.755 -HEB O1A O OC -0.500 5.273 -6.032 -0.608 -HEB O2A O OC -0.500 4.266 -5.821 -2.55 +HEB FE FE FE FE 2.00 -6.361 7.099 2.175 +HEB CHA CHA C C1 0 -9.345 8.135 3.435 +HEB CHB CHB C C1 0 -6.129 4.750 4.467 +HEB CHC CHC C C1 0 -3.238 7.005 1.346 +HEB CHD CHD C C1 0 -7.222 8.508 -0.872 +HEB NA NA N NRD5 -1 -7.587 6.510 3.728 +HEB C1A C1A C CR5 0 -8.725 7.103 4.152 +HEB C2A C2A C CR5 0 -9.145 6.487 5.315 +HEB C3A C3A C CR5 0 -8.232 5.511 5.606 +HEB C4A C4A C CR5 0 -7.285 5.529 4.611 +HEB CMA CMA C CH3 0 -8.278 4.592 6.800 +HEB CAA CAA C CH2 0 -10.379 6.831 6.110 +HEB CBA CBA C CH2 0 -11.627 6.068 5.676 +HEB CGA CGA C C 0 -12.877 6.372 6.497 +HEB O1A O1A O O 0 -13.014 5.787 7.592 +HEB O2A O2A O OC -1 -13.699 7.190 6.033 +HEB NB NB N NRD5 0 -4.922 6.067 2.823 +HEB C1B C1B C CR5 0 -4.974 5.040 3.718 +HEB C2B C2B C CR5 0 -3.753 4.409 3.760 +HEB C3B C3B C CR5 0 -2.930 5.060 2.882 +HEB C4B C4B C CR5 0 -3.655 6.098 2.330 +HEB CMB CMB C CH3 0 -3.374 3.225 4.612 +HEB CAB CAB C CH2 0 -1.493 4.717 2.573 +HEB CBB CBB C CH3 0 -1.360 3.769 1.388 +HEB NC NC N NRD5 -1 -5.366 7.662 0.450 +HEB C1C C1C C CR5 0 -4.021 7.608 0.355 +HEB C2C C2C C CR5 0 -3.616 8.163 -0.854 +HEB C3C C3C C CR5 0 -4.770 8.633 -1.522 +HEB C4C C4C C CR5 0 -5.841 8.256 -0.714 +HEB CMC CMC C CH3 0 -2.205 8.297 -1.360 +HEB CAC CAC C C1 0 -4.750 9.275 -2.860 +HEB CBC CBC C C2 0 -5.626 9.295 -3.836 +HEB ND ND N NRD5 0 -8.035 8.173 1.389 +HEB C1D C1D C CR5 0 -8.216 8.622 0.116 +HEB C2D C2D C CR5 0 -9.456 9.208 0.018 +HEB C3D C3D C CR5 0 -10.052 9.114 1.245 +HEB C4D C4D C CR5 0 -9.156 8.487 2.089 +HEB CMD CMD C CH3 0 -10.067 9.846 -1.204 +HEB CAD CAD C CH2 0 -11.430 9.604 1.614 +HEB CBD CBD C CH2 0 -12.524 8.552 1.450 +HEB CGD CGD C C 0 -13.907 8.998 1.915 +HEB O1D O1D O O 0 -14.591 9.693 1.134 +HEB O2D O2D O OC -1 -14.285 8.645 3.052 +HEB HHA HHA H H 0 -10.062 8.566 3.877 +HEB HHB HHB H H 0 -6.087 3.981 5.015 +HEB HHC HHC H H 0 -2.303 7.117 1.255 +HEB HHD HHD H H 0 -7.480 8.748 -1.748 +HEB HMA1 HMA1 H H 0 -7.710 3.821 6.651 +HEB HMA2 HMA2 H H 0 -9.187 4.283 6.944 +HEB HMA3 HMA3 H H 0 -7.972 5.068 7.589 +HEB HAA1 HAA1 H H 0 -10.558 7.793 6.032 +HEB HAA2 HAA2 H H 0 -10.219 6.657 7.064 +HEB HBA1 HBA1 H H 0 -11.443 5.102 5.732 +HEB HBA2 HBA2 H H 0 -11.814 6.278 4.732 +HEB HMB1 HMB1 H H 0 -2.770 2.643 4.123 +HEB HMB2 HMB2 H H 0 -4.165 2.718 4.850 +HEB HMB3 HMB3 H H 0 -2.935 3.534 5.421 +HEB HAB HAB H H 0 -1.073 4.304 3.362 +HEB HAB2 HAB2 H H 0 -0.996 5.543 2.377 +HEB HBB1 HBB1 H H 0 -0.418 3.577 1.229 +HEB HBB2 HBB2 H H 0 -1.745 4.183 0.594 +HEB HBB3 HBB3 H H 0 -1.832 2.938 1.581 +HEB HMC1 HMC1 H H 0 -2.182 8.146 -2.319 +HEB HMC2 HMC2 H H 0 -1.632 7.644 -0.929 +HEB HMC3 HMC3 H H 0 -1.874 9.190 -1.168 +HEB HAC HAC H H 0 -3.936 9.689 -3.102 +HEB HBC1 HBC1 H H 0 -5.427 9.756 -4.634 +HEB HBC2 HBC2 H H 0 -6.455 8.859 -3.739 +HEB HMD1 HMD1 H H 0 -11.006 9.609 -1.266 +HEB HMD2 HMD2 H H 0 -9.617 9.536 -2.005 +HEB HMD3 HMD3 H H 0 -9.983 10.811 -1.142 +HEB HAD1 HAD1 H H 0 -11.662 10.387 1.070 +HEB HAD2 HAD2 H H 0 -11.427 9.909 2.547 +HEB HBD1 HBD1 H H 0 -12.267 7.747 1.956 +HEB HBD2 HBD2 H H 0 -12.579 8.299 0.499 loop_ _chem_comp_tree.comp_id @@ -101,181 +103,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEB O2D n/a CGD START -HEB CGD O2D CBD . -HEB O1D CGD . . -HEB CBD CGD CAD . -HEB HBD1 CBD . . -HEB HBD2 CBD . . -HEB CAD CBD C3D . -HEB HAD1 CAD . . -HEB HAD2 CAD . . -HEB C3D CAD C4D . -HEB C2D C3D C1D . -HEB CMD C2D HMD1 . -HEB HMD3 CMD . . -HEB HMD2 CMD . . -HEB HMD1 CMD . . -HEB C1D C2D CHD . -HEB CHD C1D HHD . -HEB HHD CHD . . -HEB C4D C3D ND . -HEB CHA C4D HHA . -HEB HHA CHA . . -HEB ND C4D FE . -HEB FE ND NA . -HEB NB FE C4B . -HEB C4B NB C3B . -HEB C3B C4B C2B . -HEB CAB C3B CBB . -HEB HAB CAB . . -HEB HAB2 CAB . . -HEB CBB CAB HBB1 . -HEB HBB3 CBB . . -HEB HBB2 CBB . . -HEB HBB1 CBB . . -HEB C2B C3B C1B . -HEB CMB C2B HMB1 . -HEB HMB3 CMB . . -HEB HMB2 CMB . . -HEB HMB1 CMB . . -HEB C1B C2B CHB . -HEB CHB C1B HHB . -HEB HHB CHB . . -HEB NC FE C4C . -HEB C4C NC C3C . -HEB C3C C4C C2C . -HEB CAC C3C CBC . -HEB HAC CAC . . -HEB CBC CAC HBC1 . -HEB HBC2 CBC . . -HEB HBC1 CBC . . -HEB C2C C3C C1C . -HEB CMC C2C HMC1 . -HEB HMC3 CMC . . -HEB HMC2 CMC . . -HEB HMC1 CMC . . -HEB C1C C2C CHC . -HEB CHC C1C HHC . -HEB HHC CHC . . -HEB NA FE C4A . -HEB C4A NA C3A . -HEB C3A C4A C2A . -HEB CMA C3A HMA1 . -HEB HMA3 CMA . . -HEB HMA2 CMA . . -HEB HMA1 CMA . . -HEB C2A C3A CAA . -HEB C1A C2A . . -HEB CAA C2A CBA . -HEB HAA1 CAA . . -HEB HAA2 CAA . . -HEB CBA CAA CGA . -HEB HBA1 CBA . . -HEB HBA2 CBA . . -HEB CGA CBA O2A . -HEB O1A CGA . . -HEB O2A CGA . END -HEB CHA C1A . ADD -HEB CHB C4A . ADD -HEB CHC C4B . ADD -HEB CHD C4C . ADD -HEB NA C1A . ADD -HEB NB C1B . ADD -HEB NC C1C . ADD -HEB ND C1D . ADD +HEB O2D n/a CGD START +HEB CGD O2D CBD . +HEB O1D CGD . . +HEB CBD CGD CAD . +HEB HBD1 CBD . . +HEB HBD2 CBD . . +HEB CAD CBD C3D . +HEB HAD1 CAD . . +HEB HAD2 CAD . . +HEB C3D CAD C4D . +HEB C2D C3D C1D . +HEB CMD C2D HMD1 . +HEB HMD3 CMD . . +HEB HMD2 CMD . . +HEB HMD1 CMD . . +HEB C1D C2D CHD . +HEB CHD C1D HHD . +HEB HHD CHD . . +HEB C4D C3D ND . +HEB CHA C4D HHA . +HEB HHA CHA . . +HEB ND C4D FE . +HEB FE ND NA . +HEB NB FE C4B . +HEB C4B NB C3B . +HEB C3B C4B C2B . +HEB CAB C3B CBB . +HEB HAB CAB . . +HEB HAB2 CAB . . +HEB CBB CAB HBB1 . +HEB HBB3 CBB . . +HEB HBB2 CBB . . +HEB HBB1 CBB . . +HEB C2B C3B C1B . +HEB CMB C2B HMB1 . +HEB HMB3 CMB . . +HEB HMB2 CMB . . +HEB HMB1 CMB . . +HEB C1B C2B CHB . +HEB CHB C1B HHB . +HEB HHB CHB . . +HEB NC FE C4C . +HEB C4C NC C3C . +HEB C3C C4C C2C . +HEB CAC C3C CBC . +HEB HAC CAC . . +HEB CBC CAC HBC1 . +HEB HBC2 CBC . . +HEB HBC1 CBC . . +HEB C2C C3C C1C . +HEB CMC C2C HMC1 . +HEB HMC3 CMC . . +HEB HMC2 CMC . . +HEB HMC1 CMC . . +HEB C1C C2C CHC . +HEB CHC C1C HHC . +HEB HHC CHC . . +HEB NA FE C4A . +HEB C4A NA C3A . +HEB C3A C4A C2A . +HEB CMA C3A HMA1 . +HEB HMA3 CMA . . +HEB HMA2 CMA . . +HEB HMA1 CMA . . +HEB C2A C3A CAA . +HEB C1A C2A . . +HEB CAA C2A CBA . +HEB HAA1 CAA . . +HEB HAA2 CAA . . +HEB CBA CAA CGA . +HEB HBA1 CBA . . +HEB HBA2 CBA . . +HEB CGA CBA O2A . +HEB O1A CGA . . +HEB O2A CGA . END +HEB CHA C1A . ADD +HEB CHB C4A . ADD +HEB CHC C4B . ADD +HEB CHD C4C . ADD +HEB NA C1A . ADD +HEB NB C1B . ADD +HEB NC C1C . ADD +HEB ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEB CHA C(C[5a]C[5a]N[5a])2(H) +HEB CHB C(C[5a]C[5a]N[5a])2(H) +HEB CHC C(C[5a]C[5a]N[5a])2(H) +HEB CHD C(C[5a]C[5a]N[5a])2(H) +HEB NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEB C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEB C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEB C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB CMA C(C[5a]C[5a]2)(H)3 +HEB CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEB CBA C(CC[5a]HH)(COO)(H)2 +HEB CGA C(CCHH)(O)2 +HEB O1A O(CCO) +HEB O2A O(CCO) +HEB NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HEB C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEB C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEB C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB CMB C(C[5a]C[5a]2)(H)3 +HEB CAB C(C[5a]C[5a]2)(CH3)(H)2 +HEB CBB C(CC[5a]HH)(H)3 +HEB NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEB C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEB C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEB C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEB C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB CMC C(C[5a]C[5a]2)(H)3 +HEB CAC C(C[5a]C[5a]2)(CHH)(H) +HEB CBC C(CC[5a]H)(H)2 +HEB ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEB C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEB C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEB C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEB CMD C(C[5a]C[5a]2)(H)3 +HEB CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEB CBD C(CC[5a]HH)(COO)(H)2 +HEB CGD C(CCHH)(O)2 +HEB O1D O(CCO) +HEB O2D O(CCO) +HEB HHA H(CC[5a]2) +HEB HHB H(CC[5a]2) +HEB HHC H(CC[5a]2) +HEB HHD H(CC[5a]2) +HEB HMA1 H(CC[5a]HH) +HEB HMA2 H(CC[5a]HH) +HEB HMA3 H(CC[5a]HH) +HEB HAA1 H(CC[5a]CH) +HEB HAA2 H(CC[5a]CH) +HEB HBA1 H(CCCH) +HEB HBA2 H(CCCH) +HEB HMB1 H(CC[5a]HH) +HEB HMB2 H(CC[5a]HH) +HEB HMB3 H(CC[5a]HH) +HEB HAB H(CC[5a]CH) +HEB HAB2 H(CC[5a]CH) +HEB HBB1 H(CCHH) +HEB HBB2 H(CCHH) +HEB HBB3 H(CCHH) +HEB HMC1 H(CC[5a]HH) +HEB HMC2 H(CC[5a]HH) +HEB HMC3 H(CC[5a]HH) +HEB HAC H(CC[5a]C) +HEB HBC1 H(CCH) +HEB HBC2 H(CCH) +HEB HMD1 H(CC[5a]HH) +HEB HMD2 H(CC[5a]HH) +HEB HMD3 H(CC[5a]HH) +HEB HAD1 H(CC[5a]CH) +HEB HAD2 H(CC[5a]CH) +HEB HBD1 H(CCCH) +HEB HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEB NA FE single 2.090 0.020 2.090 0.020 -HEB NB FE single 2.090 0.020 2.090 0.020 -HEB NC FE single 2.090 0.020 2.090 0.020 -HEB FE ND single 2.090 0.020 2.090 0.020 -HEB CHA C1A double 1.483 0.020 1.483 0.020 -HEB CHA C4D single 1.483 0.020 1.483 0.020 -HEB HHA CHA single 1.082 0.013 0.975 0.010 -HEB CHB C4A double 1.483 0.020 1.483 0.020 -HEB CHB C1B single 1.483 0.020 1.483 0.020 -HEB HHB CHB single 1.082 0.013 0.975 0.010 -HEB CHC C4B double 1.483 0.020 1.483 0.020 -HEB CHC C1C single 1.483 0.020 1.483 0.020 -HEB HHC CHC single 1.082 0.013 0.975 0.010 -HEB CHD C4C single 1.483 0.020 1.483 0.020 -HEB CHD C1D double 1.483 0.020 1.483 0.020 -HEB HHD CHD single 1.082 0.013 0.975 0.010 -HEB NA C1A single 1.337 0.020 1.337 0.020 -HEB C4A NA single 1.337 0.020 1.337 0.020 -HEB C1A C2A single 1.490 0.020 1.490 0.020 -HEB C2A C3A double 1.490 0.020 1.490 0.020 -HEB CAA C2A single 1.510 0.020 1.510 0.020 -HEB C3A C4A single 1.490 0.020 1.490 0.020 -HEB CMA C3A single 1.506 0.020 1.506 0.020 -HEB HMA1 CMA single 1.089 0.010 0.989 0.005 -HEB HMA2 CMA single 1.089 0.010 0.989 0.005 -HEB HMA3 CMA single 1.089 0.010 0.989 0.005 -HEB CBA CAA single 1.524 0.020 1.524 0.020 -HEB HAA1 CAA single 1.089 0.010 0.989 0.005 -HEB HAA2 CAA single 1.089 0.010 0.989 0.005 -HEB CGA CBA single 1.510 0.020 1.510 0.020 -HEB HBA1 CBA single 1.089 0.010 0.989 0.005 -HEB HBA2 CBA single 1.089 0.010 0.989 0.005 -HEB O1A CGA deloc 1.250 0.020 1.250 0.020 -HEB O2A CGA deloc 1.250 0.020 1.250 0.020 -HEB NB C1B double 1.337 0.020 1.337 0.020 -HEB C4B NB single 1.337 0.020 1.337 0.020 -HEB C1B C2B single 1.490 0.020 1.490 0.020 -HEB C2B C3B double 1.490 0.020 1.490 0.020 -HEB CMB C2B single 1.506 0.020 1.506 0.020 -HEB C3B C4B single 1.490 0.020 1.490 0.020 -HEB CAB C3B single 1.510 0.020 1.510 0.020 -HEB HMB1 CMB single 1.089 0.010 0.989 0.005 -HEB HMB2 CMB single 1.089 0.010 0.989 0.005 -HEB HMB3 CMB single 1.089 0.010 0.989 0.005 -HEB CBB CAB single 1.513 0.020 1.513 0.020 -HEB HAB CAB single 1.089 0.010 0.989 0.005 -HEB HAB2 CAB single 1.089 0.010 0.989 0.005 -HEB HBB1 CBB single 1.089 0.010 0.989 0.005 -HEB HBB2 CBB single 1.089 0.010 0.989 0.005 -HEB HBB3 CBB single 1.089 0.010 0.989 0.005 -HEB NC C1C single 1.337 0.020 1.337 0.020 -HEB C4C NC single 1.337 0.020 1.337 0.020 -HEB C1C C2C double 1.490 0.020 1.490 0.020 -HEB C2C C3C single 1.490 0.020 1.490 0.020 -HEB CMC C2C single 1.506 0.020 1.506 0.020 -HEB C3C C4C double 1.490 0.020 1.490 0.020 -HEB CAC C3C single 1.483 0.020 1.483 0.020 -HEB HMC1 CMC single 1.089 0.010 0.989 0.005 -HEB HMC2 CMC single 1.089 0.010 0.989 0.005 -HEB HMC3 CMC single 1.089 0.010 0.989 0.005 -HEB CBC CAC double 1.320 0.020 1.320 0.020 -HEB HAC CAC single 1.082 0.013 0.975 0.010 -HEB HBC1 CBC single 1.082 0.013 0.975 0.010 -HEB HBC2 CBC single 1.082 0.013 0.975 0.010 -HEB ND C1D single 1.337 0.020 1.337 0.020 -HEB ND C4D double 1.337 0.020 1.337 0.020 -HEB C1D C2D single 1.490 0.020 1.490 0.020 -HEB C2D C3D double 1.490 0.020 1.490 0.020 -HEB CMD C2D single 1.506 0.020 1.506 0.020 -HEB C4D C3D single 1.490 0.020 1.490 0.020 -HEB C3D CAD single 1.510 0.020 1.510 0.020 -HEB HMD1 CMD single 1.089 0.010 0.989 0.005 -HEB HMD2 CMD single 1.089 0.010 0.989 0.005 -HEB HMD3 CMD single 1.089 0.010 0.989 0.005 -HEB CAD CBD single 1.524 0.020 1.524 0.020 -HEB HAD1 CAD single 1.089 0.010 0.989 0.005 -HEB HAD2 CAD single 1.089 0.010 0.989 0.005 -HEB CBD CGD single 1.510 0.020 1.510 0.020 -HEB HBD1 CBD single 1.089 0.010 0.989 0.005 -HEB HBD2 CBD single 1.089 0.010 0.989 0.005 -HEB O1D CGD deloc 1.250 0.020 1.250 0.020 -HEB CGD O2D deloc 1.250 0.020 1.250 0.020 +HEB FE NA SING n 1.99 0.07 1.99 0.07 +HEB FE NB SING n 1.77 0.05 1.77 0.05 +HEB FE NC SING n 1.99 0.07 1.99 0.07 +HEB FE ND SING n 1.99 0.07 1.99 0.07 +HEB CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEB CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEB CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEB CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEB CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +HEB CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEB CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEB CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEB NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEB NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HEB C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEB C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEB C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEB C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEB C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEB CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEB CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEB CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEB CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEB NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HEB NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HEB C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HEB C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +HEB C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HEB C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +HEB C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +HEB CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +HEB NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HEB NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEB C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEB C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEB C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEB C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEB C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEB CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEB ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEB ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HEB C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEB C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEB C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEB C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEB C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEB CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEB CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEB CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEB CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEB CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEB CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEB CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEB CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEB CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEB CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEB CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEB CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEB CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CAB HAB SINGLE n 1.092 0.0100 0.985 0.0107 +HEB CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0107 +HEB CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +HEB CBB HBB2 SINGLE n 1.092 0.0100 0.975 0.0134 +HEB CBB HBB3 SINGLE n 1.092 0.0100 0.975 0.0134 +HEB CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEB CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEB CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEB CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEB CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEB CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEB CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEB CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,156 +366,148 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEB O2D CGD O1D 123.000 3.000 -HEB O2D CGD CBD 118.500 3.000 -HEB O1D CGD CBD 118.500 3.000 -HEB CGD CBD HBD1 109.470 3.000 -HEB CGD CBD HBD2 109.470 3.000 -HEB CGD CBD CAD 109.470 3.000 -HEB HBD1 CBD HBD2 107.900 3.000 -HEB HBD1 CBD CAD 109.470 3.000 -HEB HBD2 CBD CAD 109.470 3.000 -HEB CBD CAD HAD1 109.470 3.000 -HEB CBD CAD HAD2 109.470 3.000 -HEB CBD CAD C3D 109.470 3.000 -HEB HAD1 CAD HAD2 107.900 3.000 -HEB HAD1 CAD C3D 109.470 3.000 -HEB HAD2 CAD C3D 109.470 3.000 -HEB CAD C3D C2D 126.000 3.000 -HEB CAD C3D C4D 126.000 3.000 -HEB C2D C3D C4D 108.000 3.000 -HEB C3D C2D CMD 126.000 3.000 -HEB C3D C2D C1D 108.000 3.000 -HEB CMD C2D C1D 126.000 3.000 -HEB C2D CMD HMD3 109.470 3.000 -HEB C2D CMD HMD2 109.470 3.000 -HEB C2D CMD HMD1 109.470 3.000 -HEB HMD3 CMD HMD2 109.470 3.000 -HEB HMD3 CMD HMD1 109.470 3.000 -HEB HMD2 CMD HMD1 109.470 3.000 -HEB C2D C1D CHD 117.000 3.000 -HEB C2D C1D ND 108.000 3.000 -HEB CHD C1D ND 108.000 3.000 -HEB C1D CHD HHD 120.000 3.000 -HEB C1D CHD C4C 120.000 3.000 -HEB HHD CHD C4C 120.000 3.000 -HEB C3D C4D CHA 117.000 3.000 -HEB C3D C4D ND 108.000 3.000 -HEB CHA C4D ND 108.000 3.000 -HEB C4D CHA HHA 120.000 3.000 -HEB C4D CHA C1A 120.000 3.000 -HEB HHA CHA C1A 120.000 3.000 -HEB C4D ND FE 126.000 3.000 -HEB C4D ND C1D 108.000 3.000 -HEB FE ND C1D 126.000 3.000 -HEB ND FE NB 180.000 3.000 -HEB ND FE NC 90.000 3.000 -HEB ND FE NA 90.000 3.000 -HEB NB FE NC 90.000 3.000 -HEB NB FE NA 90.000 3.000 -HEB NC FE NA 180.000 3.000 -HEB FE NB C4B 126.000 3.000 -HEB FE NB C1B 126.000 3.000 -HEB C4B NB C1B 108.000 3.000 -HEB NB C4B C3B 108.000 3.000 -HEB NB C4B CHC 108.000 3.000 -HEB C3B C4B CHC 117.000 3.000 -HEB C4B C3B CAB 126.000 3.000 -HEB C4B C3B C2B 108.000 3.000 -HEB CAB C3B C2B 126.000 3.000 -HEB C3B CAB HAB 109.470 3.000 -HEB C3B CAB HAB2 109.470 3.000 -HEB C3B CAB CBB 109.470 3.000 -HEB HAB CAB HAB2 107.900 3.000 -HEB HAB CAB CBB 109.470 3.000 -HEB HAB2 CAB CBB 109.470 3.000 -HEB CAB CBB HBB3 109.470 3.000 -HEB CAB CBB HBB2 109.470 3.000 -HEB CAB CBB HBB1 109.470 3.000 -HEB HBB3 CBB HBB2 109.470 3.000 -HEB HBB3 CBB HBB1 109.470 3.000 -HEB HBB2 CBB HBB1 109.470 3.000 -HEB C3B C2B CMB 126.000 3.000 -HEB C3B C2B C1B 108.000 3.000 -HEB CMB C2B C1B 126.000 3.000 -HEB C2B CMB HMB3 109.470 3.000 -HEB C2B CMB HMB2 109.470 3.000 -HEB C2B CMB HMB1 109.470 3.000 -HEB HMB3 CMB HMB2 109.470 3.000 -HEB HMB3 CMB HMB1 109.470 3.000 -HEB HMB2 CMB HMB1 109.470 3.000 -HEB C2B C1B CHB 117.000 3.000 -HEB C2B C1B NB 108.000 3.000 -HEB CHB C1B NB 108.000 3.000 -HEB C1B CHB HHB 120.000 3.000 -HEB C1B CHB C4A 120.000 3.000 -HEB HHB CHB C4A 120.000 3.000 -HEB FE NC C4C 126.000 3.000 -HEB FE NC C1C 126.000 3.000 -HEB C4C NC C1C 108.000 3.000 -HEB NC C4C C3C 108.000 3.000 -HEB NC C4C CHD 108.000 3.000 -HEB C3C C4C CHD 117.000 3.000 -HEB C4C C3C CAC 117.000 3.000 -HEB C4C C3C C2C 108.000 3.000 -HEB CAC C3C C2C 117.000 3.000 -HEB C3C CAC HAC 120.000 3.000 -HEB C3C CAC CBC 120.000 3.000 -HEB HAC CAC CBC 120.000 3.000 -HEB CAC CBC HBC2 120.000 3.000 -HEB CAC CBC HBC1 120.000 3.000 -HEB HBC2 CBC HBC1 120.000 3.000 -HEB C3C C2C CMC 126.000 3.000 -HEB C3C C2C C1C 108.000 3.000 -HEB CMC C2C C1C 126.000 3.000 -HEB C2C CMC HMC3 109.470 3.000 -HEB C2C CMC HMC2 109.470 3.000 -HEB C2C CMC HMC1 109.470 3.000 -HEB HMC3 CMC HMC2 109.470 3.000 -HEB HMC3 CMC HMC1 109.470 3.000 -HEB HMC2 CMC HMC1 109.470 3.000 -HEB C2C C1C CHC 117.000 3.000 -HEB C2C C1C NC 108.000 3.000 -HEB CHC C1C NC 108.000 3.000 -HEB C1C CHC HHC 120.000 3.000 -HEB C1C CHC C4B 120.000 3.000 -HEB HHC CHC C4B 120.000 3.000 -HEB FE NA C4A 126.000 3.000 -HEB FE NA C1A 126.000 3.000 -HEB C4A NA C1A 108.000 3.000 -HEB NA C4A C3A 108.000 3.000 -HEB NA C4A CHB 108.000 3.000 -HEB C3A C4A CHB 117.000 3.000 -HEB C4A C3A CMA 126.000 3.000 -HEB C4A C3A C2A 108.000 3.000 -HEB CMA C3A C2A 126.000 3.000 -HEB C3A CMA HMA3 109.470 3.000 -HEB C3A CMA HMA2 109.470 3.000 -HEB C3A CMA HMA1 109.470 3.000 -HEB HMA3 CMA HMA2 109.470 3.000 -HEB HMA3 CMA HMA1 109.470 3.000 -HEB HMA2 CMA HMA1 109.470 3.000 -HEB C3A C2A C1A 108.000 3.000 -HEB C3A C2A CAA 126.000 3.000 -HEB C1A C2A CAA 126.000 3.000 -HEB C2A C1A CHA 117.000 3.000 -HEB C2A C1A NA 108.000 3.000 -HEB CHA C1A NA 108.000 3.000 -HEB C2A CAA HAA1 109.470 3.000 -HEB C2A CAA HAA2 109.470 3.000 -HEB C2A CAA CBA 109.470 3.000 -HEB HAA1 CAA HAA2 107.900 3.000 -HEB HAA1 CAA CBA 109.470 3.000 -HEB HAA2 CAA CBA 109.470 3.000 -HEB CAA CBA HBA1 109.470 3.000 -HEB CAA CBA HBA2 109.470 3.000 -HEB CAA CBA CGA 109.470 3.000 -HEB HBA1 CBA HBA2 107.900 3.000 -HEB HBA1 CBA CGA 109.470 3.000 -HEB HBA2 CBA CGA 109.470 3.000 -HEB CBA CGA O1A 118.500 3.000 -HEB CBA CGA O2A 118.500 3.000 -HEB O1A CGA O2A 123.000 3.000 +HEB C1A CHA C4D 124.237 3.00 +HEB C1A CHA HHA 117.882 3.00 +HEB C4D CHA HHA 117.882 3.00 +HEB C4A CHB C1B 124.237 3.00 +HEB C4A CHB HHB 117.882 3.00 +HEB C1B CHB HHB 117.882 3.00 +HEB C4B CHC C1C 124.237 3.00 +HEB C4B CHC HHC 117.882 3.00 +HEB C1C CHC HHC 117.882 3.00 +HEB C4C CHD C1D 124.237 3.00 +HEB C4C CHD HHD 117.882 3.00 +HEB C1D CHD HHD 117.882 3.00 +HEB C1A NA C4A 105.249 3.00 +HEB CHA C1A NA 122.751 3.00 +HEB CHA C1A C2A 128.506 3.00 +HEB NA C1A C2A 108.743 1.50 +HEB C1A C2A C3A 108.632 3.00 +HEB C1A C2A CAA 125.377 3.00 +HEB C3A C2A CAA 125.990 1.50 +HEB C2A C3A C4A 108.632 3.00 +HEB C2A C3A CMA 124.744 3.00 +HEB C4A C3A CMA 126.624 1.50 +HEB CHB C4A NA 122.751 3.00 +HEB CHB C4A C3A 128.506 3.00 +HEB NA C4A C3A 108.743 1.50 +HEB C3A CMA HMA1 109.572 1.50 +HEB C3A CMA HMA2 109.572 1.50 +HEB C3A CMA HMA3 109.572 1.50 +HEB HMA1 CMA HMA2 109.322 1.87 +HEB HMA1 CMA HMA3 109.322 1.87 +HEB HMA2 CMA HMA3 109.322 1.87 +HEB C2A CAA CBA 113.932 3.00 +HEB C2A CAA HAA1 109.001 1.50 +HEB C2A CAA HAA2 109.001 1.50 +HEB CBA CAA HAA1 108.631 1.50 +HEB CBA CAA HAA2 108.631 1.50 +HEB HAA1 CAA HAA2 107.419 2.31 +HEB CAA CBA CGA 114.716 3.00 +HEB CAA CBA HBA1 108.790 1.50 +HEB CAA CBA HBA2 108.790 1.50 +HEB CGA CBA HBA1 108.586 1.50 +HEB CGA CBA HBA2 108.586 1.50 +HEB HBA1 CBA HBA2 107.505 1.50 +HEB CBA CGA O1A 117.968 3.00 +HEB CBA CGA O2A 117.968 3.00 +HEB O1A CGA O2A 124.063 1.82 +HEB C1B NB C4B 105.249 3.00 +HEB CHB C1B NB 122.751 3.00 +HEB CHB C1B C2B 128.506 3.00 +HEB NB C1B C2B 108.743 1.50 +HEB C1B C2B C3B 108.632 3.00 +HEB C1B C2B CMB 126.624 1.50 +HEB C3B C2B CMB 124.744 3.00 +HEB C2B C3B C4B 108.632 3.00 +HEB C2B C3B CAB 125.891 1.50 +HEB C4B C3B CAB 125.476 3.00 +HEB CHC C4B NB 122.751 3.00 +HEB CHC C4B C3B 128.506 3.00 +HEB NB C4B C3B 108.743 1.50 +HEB C2B CMB HMB1 109.572 1.50 +HEB C2B CMB HMB2 109.572 1.50 +HEB C2B CMB HMB3 109.572 1.50 +HEB HMB1 CMB HMB2 109.322 1.87 +HEB HMB1 CMB HMB3 109.322 1.87 +HEB HMB2 CMB HMB3 109.322 1.87 +HEB C3B CAB CBB 112.705 1.50 +HEB C3B CAB HAB 109.068 1.50 +HEB C3B CAB HAB2 109.068 1.50 +HEB CBB CAB HAB 108.996 1.50 +HEB CBB CAB HAB2 108.996 1.50 +HEB HAB CAB HAB2 107.849 1.50 +HEB CAB CBB HBB1 109.532 1.50 +HEB CAB CBB HBB2 109.532 1.50 +HEB CAB CBB HBB3 109.532 1.50 +HEB HBB1 CBB HBB2 109.323 2.47 +HEB HBB1 CBB HBB3 109.323 2.47 +HEB HBB2 CBB HBB3 109.323 2.47 +HEB C1C NC C4C 105.796 3.00 +HEB CHC C1C NC 122.477 3.00 +HEB CHC C1C C2C 128.232 3.00 +HEB NC C1C C2C 109.291 1.50 +HEB C1C C2C C3C 108.186 3.00 +HEB C1C C2C CMC 126.778 1.50 +HEB C3C C2C CMC 125.036 3.00 +HEB C2C C3C C4C 107.432 3.00 +HEB C2C C3C CAC 125.770 3.00 +HEB C4C C3C CAC 126.798 3.00 +HEB CHD C4C NC 121.757 3.00 +HEB CHD C4C C3C 128.949 3.00 +HEB NC C4C C3C 109.294 2.29 +HEB C2C CMC HMC1 109.572 1.50 +HEB C2C CMC HMC2 109.572 1.50 +HEB C2C CMC HMC3 109.572 1.50 +HEB HMC1 CMC HMC2 109.322 1.87 +HEB HMC1 CMC HMC3 109.322 1.87 +HEB HMC2 CMC HMC3 109.322 1.87 +HEB C3C CAC CBC 127.109 3.00 +HEB C3C CAC HAC 116.019 1.61 +HEB CBC CAC HAC 116.872 2.59 +HEB CAC CBC HBC1 119.970 1.50 +HEB CAC CBC HBC2 119.970 1.50 +HEB HBC1 CBC HBC2 120.061 1.50 +HEB C1D ND C4D 105.249 3.00 +HEB CHD C1D ND 122.751 3.00 +HEB CHD C1D C2D 128.506 3.00 +HEB ND C1D C2D 108.743 1.50 +HEB C1D C2D C3D 108.632 3.00 +HEB C1D C2D CMD 126.624 1.50 +HEB C3D C2D CMD 124.744 3.00 +HEB C2D C3D C4D 108.632 3.00 +HEB C2D C3D CAD 125.990 1.50 +HEB C4D C3D CAD 125.377 3.00 +HEB CHA C4D ND 122.751 3.00 +HEB CHA C4D C3D 128.506 3.00 +HEB ND C4D C3D 108.743 1.50 +HEB C2D CMD HMD1 109.572 1.50 +HEB C2D CMD HMD2 109.572 1.50 +HEB C2D CMD HMD3 109.572 1.50 +HEB HMD1 CMD HMD2 109.322 1.87 +HEB HMD1 CMD HMD3 109.322 1.87 +HEB HMD2 CMD HMD3 109.322 1.87 +HEB C3D CAD CBD 113.932 3.00 +HEB C3D CAD HAD1 109.001 1.50 +HEB C3D CAD HAD2 109.001 1.50 +HEB CBD CAD HAD1 108.631 1.50 +HEB CBD CAD HAD2 108.631 1.50 +HEB HAD1 CAD HAD2 107.419 2.31 +HEB CAD CBD CGD 114.716 3.00 +HEB CAD CBD HBD1 108.790 1.50 +HEB CAD CBD HBD2 108.790 1.50 +HEB CGD CBD HBD1 108.586 1.50 +HEB CGD CBD HBD2 108.586 1.50 +HEB HBD1 CBD HBD2 107.505 1.50 +HEB CBD CGD O1D 117.968 3.00 +HEB CBD CGD O2D 117.968 3.00 +HEB O1D CGD O2D 124.063 1.82 +HEB NC FE ND 89.849 5.663 +HEB NC FE NA 180.0 14.239 +HEB NC FE NB 89.849 5.663 +HEB ND FE NA 89.849 5.663 +HEB ND FE NB 180.0 14.239 +HEB NA FE NB 89.849 5.663 loop_ _chem_comp_tor.comp_id @@ -445,144 +519,184 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEB var_1 O2D CGD CBD CAD -173.329 20.000 3 -HEB var_2 CGD CBD CAD C3D -165.500 20.000 3 -HEB var_3 CBD CAD C3D C4D -95.389 20.000 2 -HEB CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEB var_4 C3D C2D CMD HMD1 85.637 20.000 1 -HEB CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEB var_5 C2D C1D CHD C4C 180.000 20.000 1 -HEB var_6 C1D CHD C4C NC 0.000 20.000 1 -HEB CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEB var_7 C3D C4D CHA C1A 180.000 20.000 1 -HEB var_8 C4D CHA C1A C2A 180.000 20.000 1 -HEB CONST_4 C3D C4D ND FE 180.000 0.000 0 -HEB CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HEB var_9 C1D ND FE NC 0.000 20.000 1 -HEB var_10 C4B NB FE NC 0.000 20.000 1 -HEB CONST_6 FE NB C1B C2B 180.000 0.000 0 -HEB CONST_7 FE NB C4B C3B 180.000 0.000 0 -HEB CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HEB var_11 C4B C3B CAB CBB -106.252 20.000 2 -HEB var_12 C3B CAB CBB HBB1 -177.105 20.000 3 -HEB CONST_9 C4B C3B C2B C1B 0.000 0.000 0 -HEB var_13 C3B C2B CMB HMB1 -11.254 20.000 1 -HEB CONST_10 C3B C2B C1B CHB 180.000 0.000 0 -HEB var_14 C2B C1B CHB C4A 180.000 20.000 1 -HEB var_15 C1B CHB C4A NA 0.000 20.000 1 -HEB var_16 C4C NC FE ND 0.000 20.000 1 -HEB CONST_11 FE NC C1C C2C 180.000 0.000 0 -HEB CONST_12 FE NC C4C C3C 180.000 0.000 0 -HEB CONST_13 NC C4C C3C C2C 0.000 0.000 0 -HEB var_17 C4C C3C CAC CBC -110.441 20.000 1 -HEB CONST_14 C3C CAC CBC HBC1 -28.883 0.000 0 -HEB CONST_15 C4C C3C C2C C1C 0.000 0.000 0 -HEB var_18 C3C C2C CMC HMC1 -130.350 20.000 1 -HEB CONST_16 C3C C2C C1C CHC 180.000 0.000 0 -HEB var_19 C2C C1C CHC C4B 180.000 20.000 1 -HEB var_20 C1C CHC C4B NB 0.000 20.000 1 -HEB var_21 C1A NA FE ND 0.000 20.000 1 -HEB CONST_17 FE NA C1A C2A 180.000 0.000 0 -HEB CONST_18 FE NA C4A C3A 180.000 0.000 0 -HEB CONST_19 NA C4A C3A C2A 0.000 0.000 0 -HEB var_22 C4A C3A CMA HMA1 -161.562 20.000 1 -HEB CONST_20 C4A C3A C2A CAA 180.000 0.000 0 -HEB CONST_21 C3A C2A C1A CHA 180.000 0.000 0 -HEB var_23 C3A C2A CAA CBA -123.776 20.000 2 -HEB var_24 C2A CAA CBA CGA -125.705 20.000 3 -HEB var_25 CAA CBA CGA O2A 136.721 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HEB chir_01 FE ND NB NC cross2 +HEB sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HEB sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HEB sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HEB sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HEB sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEB sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HEB const_15 C2B C1B NB C4B 0.000 0.0 1 +HEB const_91 C3B C4B NB C1B 0.000 0.0 1 +HEB const_17 NB C1B C2B C3B 0.000 0.0 1 +HEB const_20 CHB C1B C2B CMB 0.000 0.0 1 +HEB const_21 C1B C2B C3B C4B 0.000 0.0 1 +HEB const_24 CMB C2B C3B CAB 0.000 0.0 1 +HEB sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +HEB const_25 C2B C3B C4B NB 0.000 0.0 1 +HEB const_28 CAB C3B C4B CHC 0.000 0.0 1 +HEB sp2_sp3_26 C2B C3B CAB CBB -90.000 20.0 6 +HEB sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HEB sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HEB sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HEB sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HEB sp3_sp3_10 C3B CAB CBB HBB1 180.000 10.0 3 +HEB const_29 C2C C1C NC C4C 0.000 0.0 1 +HEB const_93 C3C C4C NC C1C 0.000 0.0 1 +HEB const_31 NC C1C C2C C3C 0.000 0.0 1 +HEB const_34 CHC C1C C2C CMC 0.000 0.0 1 +HEB const_35 C1C C2C C3C C4C 0.000 0.0 1 +HEB const_38 CMC C2C C3C CAC 0.000 0.0 1 +HEB sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 +HEB const_39 C2C C3C C4C NC 0.000 0.0 1 +HEB const_42 CAC C3C C4C CHD 0.000 0.0 1 +HEB sp2_sp2_95 C2C C3C CAC CBC 180.000 5.0 2 +HEB sp2_sp2_98 C4C C3C CAC HAC 180.000 5.0 2 +HEB sp2_sp2_99 C3C CAC CBC HBC1 180.000 5.0 2 +HEB sp2_sp2_102 HAC CAC CBC HBC2 180.000 5.0 2 +HEB sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HEB sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HEB sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HEB sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HEB const_43 C2D C1D ND C4D 0.000 0.0 1 +HEB const_103 C3D C4D ND C1D 0.000 0.0 1 +HEB const_45 ND C1D C2D C3D 0.000 0.0 1 +HEB const_48 CHD C1D C2D CMD 0.000 0.0 1 +HEB const_49 C1D C2D C3D C4D 0.000 0.0 1 +HEB const_52 CMD C2D C3D CAD 0.000 0.0 1 +HEB sp2_sp3_37 C1D C2D CMD HMD1 150.000 20.0 6 +HEB const_53 C2D C3D C4D ND 0.000 0.0 1 +HEB const_56 CAD C3D C4D CHA 0.000 0.0 1 +HEB sp2_sp3_44 C2D C3D CAD CBD -90.000 20.0 6 +HEB sp3_sp3_19 C3D CAD CBD CGD 180.000 10.0 3 +HEB sp2_sp3_50 O1D CGD CBD CAD 120.000 20.0 6 +HEB sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HEB sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HEB sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HEB sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HEB const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HEB const_89 C3A C4A NA C1A 0.000 0.0 1 +HEB const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HEB const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HEB sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HEB const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HEB const_10 CAA C2A C3A CMA 0.000 0.0 1 +HEB const_11 C2A C3A C4A NA 0.000 0.0 1 +HEB const_14 CMA C3A C4A CHB 0.000 0.0 1 +HEB sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEB plan-1 CHA 0.020 -HEB plan-1 C1A 0.020 -HEB plan-1 C4D 0.020 -HEB plan-1 HHA 0.020 -HEB plan-2 CHB 0.020 -HEB plan-2 C4A 0.020 -HEB plan-2 C1B 0.020 -HEB plan-2 HHB 0.020 -HEB plan-3 CHC 0.020 -HEB plan-3 C4B 0.020 -HEB plan-3 C1C 0.020 -HEB plan-3 HHC 0.020 -HEB plan-4 CHD 0.020 -HEB plan-4 C4C 0.020 -HEB plan-4 C1D 0.020 -HEB plan-4 HHD 0.020 -HEB plan-5 NA 0.020 -HEB plan-5 FE 0.020 -HEB plan-5 C1A 0.020 -HEB plan-5 C4A 0.020 -HEB plan-5 C2A 0.020 -HEB plan-5 C3A 0.020 -HEB plan-5 CHA 0.020 -HEB plan-5 CAA 0.020 -HEB plan-5 CMA 0.020 -HEB plan-5 CHB 0.020 -HEB plan-5 HHA 0.020 -HEB plan-5 HHB 0.020 -HEB plan-6 CGA 0.020 -HEB plan-6 CBA 0.020 -HEB plan-6 O1A 0.020 -HEB plan-6 O2A 0.020 -HEB plan-7 NB 0.020 -HEB plan-7 FE 0.020 -HEB plan-7 C1B 0.020 -HEB plan-7 C4B 0.020 -HEB plan-7 C2B 0.020 -HEB plan-7 C3B 0.020 -HEB plan-7 CHB 0.020 -HEB plan-7 CMB 0.020 -HEB plan-7 CAB 0.020 -HEB plan-7 CHC 0.020 -HEB plan-7 HHB 0.020 -HEB plan-7 HHC 0.020 -HEB plan-8 NC 0.020 -HEB plan-8 FE 0.020 -HEB plan-8 C1C 0.020 -HEB plan-8 C4C 0.020 -HEB plan-8 C2C 0.020 -HEB plan-8 C3C 0.020 -HEB plan-8 CHC 0.020 -HEB plan-8 CMC 0.020 -HEB plan-8 CAC 0.020 -HEB plan-8 CHD 0.020 -HEB plan-8 HHC 0.020 -HEB plan-8 HAC 0.020 -HEB plan-8 HHD 0.020 -HEB plan-9 CAC 0.020 -HEB plan-9 C3C 0.020 -HEB plan-9 CBC 0.020 -HEB plan-9 HAC 0.020 -HEB plan-9 HBC1 0.020 -HEB plan-9 HBC2 0.020 -HEB plan-10 ND 0.020 -HEB plan-10 FE 0.020 -HEB plan-10 C1D 0.020 -HEB plan-10 C4D 0.020 -HEB plan-10 C2D 0.020 -HEB plan-10 C3D 0.020 -HEB plan-10 CHD 0.020 -HEB plan-10 CMD 0.020 -HEB plan-10 CAD 0.020 -HEB plan-10 CHA 0.020 -HEB plan-10 HHD 0.020 -HEB plan-10 HHA 0.020 -HEB plan-11 CGD 0.020 -HEB plan-11 CBD 0.020 -HEB plan-11 O1D 0.020 -HEB plan-11 O2D 0.020 +HEB plan-1 C1B 0.020 +HEB plan-1 C2B 0.020 +HEB plan-1 C3B 0.020 +HEB plan-1 C4B 0.020 +HEB plan-1 CAB 0.020 +HEB plan-1 CHB 0.020 +HEB plan-1 CHC 0.020 +HEB plan-1 CMB 0.020 +HEB plan-1 NB 0.020 +HEB plan-2 C1C 0.020 +HEB plan-2 C2C 0.020 +HEB plan-2 C3C 0.020 +HEB plan-2 C4C 0.020 +HEB plan-2 CAC 0.020 +HEB plan-2 CHC 0.020 +HEB plan-2 CHD 0.020 +HEB plan-2 CMC 0.020 +HEB plan-2 NC 0.020 +HEB plan-3 C1D 0.020 +HEB plan-3 C2D 0.020 +HEB plan-3 C3D 0.020 +HEB plan-3 C4D 0.020 +HEB plan-3 CAD 0.020 +HEB plan-3 CHA 0.020 +HEB plan-3 CHD 0.020 +HEB plan-3 CMD 0.020 +HEB plan-3 ND 0.020 +HEB plan-4 C1A 0.020 +HEB plan-4 C2A 0.020 +HEB plan-4 C3A 0.020 +HEB plan-4 C4A 0.020 +HEB plan-4 CAA 0.020 +HEB plan-4 CHA 0.020 +HEB plan-4 CHB 0.020 +HEB plan-4 CMA 0.020 +HEB plan-4 NA 0.020 +HEB plan-5 C1A 0.020 +HEB plan-5 C4D 0.020 +HEB plan-5 CHA 0.020 +HEB plan-5 HHA 0.020 +HEB plan-6 C1B 0.020 +HEB plan-6 C4A 0.020 +HEB plan-6 CHB 0.020 +HEB plan-6 HHB 0.020 +HEB plan-7 C1C 0.020 +HEB plan-7 C4B 0.020 +HEB plan-7 CHC 0.020 +HEB plan-7 HHC 0.020 +HEB plan-8 C1D 0.020 +HEB plan-8 C4C 0.020 +HEB plan-8 CHD 0.020 +HEB plan-8 HHD 0.020 +HEB plan-9 CBA 0.020 +HEB plan-9 CGA 0.020 +HEB plan-9 O1A 0.020 +HEB plan-9 O2A 0.020 +HEB plan-10 C3C 0.020 +HEB plan-10 CAC 0.020 +HEB plan-10 CBC 0.020 +HEB plan-10 HAC 0.020 +HEB plan-11 CAC 0.020 +HEB plan-11 CBC 0.020 +HEB plan-11 HBC1 0.020 +HEB plan-11 HBC2 0.020 +HEB plan-12 CBD 0.020 +HEB plan-12 CGD 0.020 +HEB plan-12 O1D 0.020 +HEB plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEB ring-1 NB YES +HEB ring-1 C1B YES +HEB ring-1 C2B YES +HEB ring-1 C3B YES +HEB ring-1 C4B YES +HEB ring-2 NC YES +HEB ring-2 C1C YES +HEB ring-2 C2C YES +HEB ring-2 C3C YES +HEB ring-2 C4C YES +HEB ring-3 ND YES +HEB ring-3 C1D YES +HEB ring-3 C2D YES +HEB ring-3 C3D YES +HEB ring-3 C4D YES +HEB ring-4 NA YES +HEB ring-4 C1A YES +HEB ring-4 C2A YES +HEB ring-4 C3A YES +HEB ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEB acedrg 287 "dictionary generator" +HEB acedrg_database 12 "data source" +HEB rdkit 2019.09.1 "Chemoinformatics tool" +HEB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HEB servalcat 0.4.62 'optimization tool' diff --git a/h/HEC.cif b/h/HEC.cif index 1f3f20ec1b..d4c51e842b 100644 --- a/h/HEC.cif +++ b/h/HEC.cif @@ -7,93 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEC HEC 'HEME C ' NON-POLYMER 75 43 . +HEC HEC "HEME C" NON-POLYMER 74 42 . data_comp_HEC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEC O2D O OC -0.500 0.698 2.03 -2.188 -HEC CGD C C 0.000 0.176 1.992 -3.323 -HEC O1D O OC -0.500 0.769 1.567 -4.337 -HEC CBD C CH2 0.000 -1.244 2.475 -3.475 -HEC HBD1 H H 0.000 -1.499 2.472 -4.431 -HEC HBD2 H H 0.000 -1.321 3.4 -3.136 -HEC CAD C CH2 0.000 -2.177 1.564 -2.69 -HEC HAD1 H H 0.000 -3.061 1.531 -3.133 -HEC HAD2 H H 0.000 -2.299 1.92 -1.776 -HEC C3D C CR5 0.000 -1.6 0.175 -2.615 -HEC C2D C CR5 0.000 -1.24 -0.599 -1.424 -HEC CMD C CH3 0.000 -1.36 -0.199 0.018 -HEC HMD3 H H 0.000 -1.717 -0.96 0.539 -HEC HMD2 H H 0.000 -0.466 0.048 0.361 -HEC HMD1 H H 0.000 -1.97 0.575 0.092 -HEC C1D C CR5 0.000 -0.731 -1.868 -1.994 -HEC CHD C C1 0.000 -0.254 -2.956 -1.124 -HEC HHD H H 0.000 -0.289 -2.798 -0.163 -HEC C4D C CR5 0.000 -1.252 -0.749 -3.718 -HEC CHA C C1 0.000 -1.455 -0.356 -5.119 -HEC HHA H H 0.000 -1.828 0.53 -5.275 -HEC ND N NR5 0.000 -0.745 -1.937 -3.34 -HEC FE FE FE 0.000 -0.126 -3.522 -4.565 -HEC NB N NR5 0.000 0.497 -5.098 -5.798 -HEC C4B C CR5 0.000 0.992 -6.292 -5.41 -HEC C3B C CR5 0.000 1.335 -7.178 -6.54 -HEC CAB C C1 0.000 1.896 -8.545 -6.457 -HEC HAB H H 0.000 2.075 -8.945 -5.586 -HEC CBB C CH3 0.000 2.191 -9.32 -7.715 -HEC HBB3 H H 0.000 1.357 -9.43 -8.234 -HEC HBB2 H H 0.000 2.854 -8.825 -8.255 -HEC HBB1 H H 0.000 2.554 -10.209 -7.477 -HEC C2B C CR5 0.000 1.003 -6.417 -7.747 -HEC CMB C CH3 0.000 1.137 -6.809 -9.193 -HEC HMB3 H H 0.000 0.587 -7.612 -9.364 -HEC HMB2 H H 0.000 0.831 -6.067 -9.771 -HEC HMB1 H H 0.000 2.085 -7.011 -9.388 -HEC C1B C CR5 0.000 0.496 -5.151 -7.153 -HEC CHB C C1 0.000 0.027 -4.046 -8.012 -HEC HHB H H 0.000 0.069 -4.186 -8.976 -HEC NC N NR5 0.000 0.379 -4.638 -2.864 -HEC C4C C CR5 0.000 0.265 -4.261 -1.572 -HEC C3C C CR5 0.000 0.713 -5.295 -0.619 -HEC CAC C C1 0.000 0.717 -5.197 0.857 -HEC HAC H H 0.000 0.4 -4.384 1.292 -HEC CBC C CH3 0.000 1.211 -6.351 1.691 -HEC HBC3 H H 0.000 0.655 -7.148 1.507 -HEC HBC2 H H 0.000 2.152 -6.544 1.456 -HEC HBC1 H H 0.000 1.149 -6.116 2.65 -HEC C2C C CR5 0.000 1.148 -6.424 -1.445 -HEC CMC C CH3 0.000 1.703 -7.758 -1.027 -HEC HMC3 H H 0.000 1.041 -8.221 -0.457 -HEC HMC2 H H 0.000 1.895 -8.306 -1.827 -HEC HMC1 H H 0.000 2.537 -7.616 -0.514 -HEC C1C C CR5 0.000 0.891 -5.892 -2.809 -HEC CHC C C1 0.000 1.186 -6.701 -4.007 -HEC HHC H H 0.000 1.551 -7.592 -3.857 -HEC NA N NR5 0.000 -0.625 -2.4 -6.263 -HEC C4A C CR5 0.000 -0.503 -2.749 -7.558 -HEC C3A C CR5 0.000 -0.95 -1.722 -8.53 -HEC CMA C CH3 0.000 -0.949 -1.791 -10.03 -HEC HMA3 H H 0.000 -1.342 -0.961 -10.396 -HEC HMA2 H H 0.000 -0.018 -1.891 -10.35 -HEC HMA1 H H 0.000 -1.483 -2.571 -10.32 -HEC C2A C CR5 0.000 -1.391 -0.623 -7.665 -HEC C1A C CR5 0.000 -1.143 -1.159 -6.309 -HEC CAA C CH2 0.000 -1.955 0.719 -8.046 -HEC HAA1 H H 0.000 -1.945 0.821 -9.029 -HEC HAA2 H H 0.000 -1.395 1.43 -7.648 -HEC CBA C CH2 0.000 -3.379 0.829 -7.522 -HEC HBA1 H H 0.000 -3.603 0.012 -7.012 -HEC HBA2 H H 0.000 -4.01 0.904 -8.28 -HEC CGA C C 0.000 -3.508 2.035 -6.625 -HEC O1A O OC -0.500 -3.131 3.147 -7.052 -HEC O2A O OC -0.500 -3.991 1.874 -5.486 +HEC FE FE FE FE 4.00 15.587 28.003 77.034 +HEC CHA CHA C C1 0 15.705 30.511 74.746 +HEC CHB CHB C C1 0 18.911 27.486 76.639 +HEC CHC CHC C C1 0 15.535 25.827 79.649 +HEC CHD CHD C C1 0 12.211 28.394 77.274 +HEC NA NA N NRD5 -1 17.090 28.900 75.910 +HEC C1A C1A C CR5 0 16.905 29.819 74.926 +HEC C2A C2A C CR5 0 18.048 29.906 74.154 +HEC C3A C3A C CR5 0 18.959 29.042 74.691 +HEC C4A C4A C CR5 0 18.363 28.438 75.774 +HEC CMA CMA C CH3 0 20.354 28.810 74.168 +HEC CAA CAA C CH2 0 18.249 30.780 72.941 +HEC CBA CBA C CH2 0 17.838 30.121 71.628 +HEC CGA CGA C C 0 18.050 30.985 70.388 +HEC O1A O1A O O 0 17.067 31.604 69.929 +HEC O2A O2A O OC -1 19.197 31.029 69.894 +HEC NB NB N NRD5 -1 17.005 26.814 77.975 +HEC C1B C1B C CR5 0 18.339 26.811 77.721 +HEC C2B C2B C CR5 0 19.006 26.085 78.704 +HEC C3B C3B C CR5 0 18.049 25.597 79.616 +HEC C4B C4B C CR5 0 16.821 26.027 79.110 +HEC CMB CMB C CH3 0 20.488 25.841 78.813 +HEC CAB CAB C C1 0 18.386 24.724 80.779 +HEC CBB CBB C CH3 0 17.583 23.606 81.366 +HEC NC NC N NRD5 -1 14.111 27.255 78.295 +HEC C1C C1C C CR5 0 14.282 26.303 79.249 +HEC C2C C2C C CR5 0 13.045 25.881 79.727 +HEC C3C C3C C CR5 0 12.042 26.592 79.036 +HEC C4C C4C C CR5 0 12.736 27.461 78.192 +HEC CMC CMC C CH3 0 12.790 24.830 80.776 +HEC CAC CAC C C1 0 10.582 26.444 79.307 +HEC CBC CBC C CH3 0 9.511 27.488 79.257 +HEC ND ND N NRD5 -1 14.178 29.232 76.135 +HEC C1D C1D C CR5 0 12.850 29.299 76.423 +HEC C2D C2D C CR5 0 12.294 30.390 75.796 +HEC C3D C3D C CR5 0 13.285 30.990 75.073 +HEC C4D C4D C CR5 0 14.441 30.263 75.288 +HEC CMD CMD C CH3 0 10.856 30.840 75.863 +HEC CAD CAD C CH2 0 13.154 32.219 74.208 +HEC CBD CBD C CH2 0 13.611 33.517 74.870 +HEC CGD CGD C C 0 12.761 33.978 76.050 +HEC O1D O1D O O 0 12.986 33.469 77.168 +HEC O2D O2D O OC -1 11.884 34.842 75.839 +HEC HHA HHA H H 0 15.743 31.232 74.135 +HEC HHB HHB H H 0 19.821 27.281 76.484 +HEC HHC HHC H H 0 15.522 25.256 80.401 +HEC HHD HHD H H 0 11.267 28.439 77.267 +HEC HMA1 HMA1 H H 0 20.902 28.382 74.843 +HEC HMA2 HMA2 H H 0 20.766 29.657 73.933 +HEC HMA3 HMA3 H H 0 20.316 28.243 73.381 +HEC HAA1 HAA1 H H 0 19.190 31.052 72.877 +HEC HAA2 HAA2 H H 0 17.736 31.610 73.048 +HEC HBA1 HBA1 H H 0 16.885 29.878 71.680 +HEC HBA2 HBA2 H H 0 18.350 29.286 71.519 +HEC HMB1 HMB1 H H 0 20.767 25.906 79.741 +HEC HMB2 HMB2 H H 0 20.977 26.502 78.299 +HEC HMB3 HMB3 H H 0 20.698 24.955 78.477 +HEC HAB HAB H H 0 19.253 24.784 81.144 +HEC HBB1 HBB1 H H 0 16.908 23.348 80.690 +HEC HBB2 HBB2 H H 0 17.164 23.955 82.192 +HEC HBB3 HBB3 H H 0 18.215 22.868 81.556 +HEC HMC1 HMC1 H H 0 11.959 25.017 81.241 +HEC HMC2 HMC2 H H 0 13.511 24.826 81.425 +HEC HMC3 HMC3 H H 0 12.733 23.957 80.354 +HEC HAC HAC H H 0 10.282 25.625 79.666 +HEC HBC1 HBC1 H H 0 9.963 28.369 79.265 +HEC HBC2 HBC2 H H 0 8.945 27.357 80.059 +HEC HBC3 HBC3 H H 0 9.004 27.341 78.420 +HEC HMD1 HMD1 H H 0 10.809 31.809 75.843 +HEC HMD2 HMD2 H H 0 10.446 30.528 76.685 +HEC HMD3 HMD3 H H 0 10.368 30.479 75.105 +HEC HAD1 HAD1 H H 0 12.222 32.327 73.922 +HEC HAD2 HAD2 H H 0 13.676 32.089 73.386 +HEC HBD1 HBD1 H H 0 13.615 34.231 74.191 +HEC HBD2 HBD2 H H 0 14.539 33.402 75.181 loop_ _chem_comp_tree.comp_id @@ -101,181 +103,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEC O2D n/a CGD START -HEC CGD O2D CBD . -HEC O1D CGD . . -HEC CBD CGD CAD . -HEC HBD1 CBD . . -HEC HBD2 CBD . . -HEC CAD CBD C3D . -HEC HAD1 CAD . . -HEC HAD2 CAD . . -HEC C3D CAD C4D . -HEC C2D C3D C1D . -HEC CMD C2D HMD1 . -HEC HMD3 CMD . . -HEC HMD2 CMD . . -HEC HMD1 CMD . . -HEC C1D C2D CHD . -HEC CHD C1D HHD . -HEC HHD CHD . . -HEC C4D C3D ND . -HEC CHA C4D HHA . -HEC HHA CHA . . -HEC ND C4D FE . -HEC FE ND NA . -HEC NB FE C4B . -HEC C4B NB C3B . -HEC C3B C4B C2B . -HEC CAB C3B CBB . -HEC HAB CAB . . -HEC CBB CAB HBB1 . -HEC HBB3 CBB . . -HEC HBB2 CBB . . -HEC HBB1 CBB . . -HEC C2B C3B C1B . -HEC CMB C2B HMB1 . -HEC HMB3 CMB . . -HEC HMB2 CMB . . -HEC HMB1 CMB . . -HEC C1B C2B CHB . -HEC CHB C1B HHB . -HEC HHB CHB . . -HEC NC FE C4C . -HEC C4C NC C3C . -HEC C3C C4C C2C . -HEC CAC C3C CBC . -HEC HAC CAC . . -HEC CBC CAC HBC1 . -HEC HBC3 CBC . . -HEC HBC2 CBC . . -HEC HBC1 CBC . . -HEC C2C C3C C1C . -HEC CMC C2C HMC1 . -HEC HMC3 CMC . . -HEC HMC2 CMC . . -HEC HMC1 CMC . . -HEC C1C C2C CHC . -HEC CHC C1C HHC . -HEC HHC CHC . . -HEC NA FE C4A . -HEC C4A NA C3A . -HEC C3A C4A C2A . -HEC CMA C3A HMA1 . -HEC HMA3 CMA . . -HEC HMA2 CMA . . -HEC HMA1 CMA . . -HEC C2A C3A CAA . -HEC C1A C2A . . -HEC CAA C2A CBA . -HEC HAA1 CAA . . -HEC HAA2 CAA . . -HEC CBA CAA CGA . -HEC HBA1 CBA . . -HEC HBA2 CBA . . -HEC CGA CBA O2A . -HEC O1A CGA . . -HEC O2A CGA . END -HEC CHA C1A . ADD -HEC CHB C4A . ADD -HEC CHC C4B . ADD -HEC CHD C4C . ADD -HEC NA C1A . ADD -HEC NB C1B . ADD -HEC NC C1C . ADD -HEC ND C1D . ADD +HEC O2D n/a CGD START +HEC CGD O2D CBD . +HEC O1D CGD . . +HEC CBD CGD CAD . +HEC HBD1 CBD . . +HEC HBD2 CBD . . +HEC CAD CBD C3D . +HEC HAD1 CAD . . +HEC HAD2 CAD . . +HEC C3D CAD C4D . +HEC C2D C3D C1D . +HEC CMD C2D HMD1 . +HEC HMD3 CMD . . +HEC HMD2 CMD . . +HEC HMD1 CMD . . +HEC C1D C2D CHD . +HEC CHD C1D HHD . +HEC HHD CHD . . +HEC C4D C3D ND . +HEC CHA C4D HHA . +HEC HHA CHA . . +HEC ND C4D FE . +HEC FE ND NA . +HEC NB FE C4B . +HEC C4B NB C3B . +HEC C3B C4B C2B . +HEC CAB C3B CBB . +HEC HAB CAB . . +HEC CBB CAB HBB1 . +HEC HBB3 CBB . . +HEC HBB2 CBB . . +HEC HBB1 CBB . . +HEC C2B C3B C1B . +HEC CMB C2B HMB1 . +HEC HMB3 CMB . . +HEC HMB2 CMB . . +HEC HMB1 CMB . . +HEC C1B C2B CHB . +HEC CHB C1B HHB . +HEC HHB CHB . . +HEC NC FE C4C . +HEC C4C NC C3C . +HEC C3C C4C C2C . +HEC CAC C3C CBC . +HEC HAC CAC . . +HEC CBC CAC HBC1 . +HEC HBC3 CBC . . +HEC HBC2 CBC . . +HEC HBC1 CBC . . +HEC C2C C3C C1C . +HEC CMC C2C HMC1 . +HEC HMC3 CMC . . +HEC HMC2 CMC . . +HEC HMC1 CMC . . +HEC C1C C2C CHC . +HEC CHC C1C HHC . +HEC HHC CHC . . +HEC NA FE C4A . +HEC C4A NA C3A . +HEC C3A C4A C2A . +HEC CMA C3A HMA1 . +HEC HMA3 CMA . . +HEC HMA2 CMA . . +HEC HMA1 CMA . . +HEC C2A C3A CAA . +HEC C1A C2A . . +HEC CAA C2A CBA . +HEC HAA1 CAA . . +HEC HAA2 CAA . . +HEC CBA CAA CGA . +HEC HBA1 CBA . . +HEC HBA2 CBA . . +HEC CGA CBA O2A . +HEC O1A CGA . . +HEC O2A CGA . END +HEC CHA C1A . ADD +HEC CHB C4A . ADD +HEC CHC C4B . ADD +HEC CHD C4C . ADD +HEC NA C1A . ADD +HEC NB C1B . ADD +HEC NC C1C . ADD +HEC ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEC CHA C(C[5a]C[5a]N[5a])2(H) +HEC CHB C(C[5a]C[5a]N[5a])2(H) +HEC CHC C(C[5a]C[5a]N[5a])2(H) +HEC CHD C(C[5a]C[5a]N[5a])2(H) +HEC NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEC C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEC C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEC C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC CMA C(C[5a]C[5a]2)(H)3 +HEC CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEC CBA C(CC[5a]HH)(COO)(H)2 +HEC CGA C(CCHH)(O)2 +HEC O1A O(CCO) +HEC O2A O(CCO) +HEC NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEC C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEC C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEC C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEC C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC CMB C(C[5a]C[5a]2)(H)3 +HEC CAB C(C[5a]C[5a]2)(CH3)(H) +HEC CBB C(CC[5a]H)(H)3 +HEC NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEC C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEC C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEC C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEC C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC CMC C(C[5a]C[5a]2)(H)3 +HEC CAC C(C[5a]C[5a]2)(CH3)(H) +HEC CBC C(CC[5a]H)(H)3 +HEC ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEC C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEC C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEC C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEC CMD C(C[5a]C[5a]2)(H)3 +HEC CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEC CBD C(CC[5a]HH)(COO)(H)2 +HEC CGD C(CCHH)(O)2 +HEC O1D O(CCO) +HEC O2D O(CCO) +HEC HHA H(CC[5a]2) +HEC HHB H(CC[5a]2) +HEC HHC H(CC[5a]2) +HEC HHD H(CC[5a]2) +HEC HMA1 H(CC[5a]HH) +HEC HMA2 H(CC[5a]HH) +HEC HMA3 H(CC[5a]HH) +HEC HAA1 H(CC[5a]CH) +HEC HAA2 H(CC[5a]CH) +HEC HBA1 H(CCCH) +HEC HBA2 H(CCCH) +HEC HMB1 H(CC[5a]HH) +HEC HMB2 H(CC[5a]HH) +HEC HMB3 H(CC[5a]HH) +HEC HAB H(CC[5a]C) +HEC HBB1 H(CCHH) +HEC HBB2 H(CCHH) +HEC HBB3 H(CCHH) +HEC HMC1 H(CC[5a]HH) +HEC HMC2 H(CC[5a]HH) +HEC HMC3 H(CC[5a]HH) +HEC HAC H(CC[5a]C) +HEC HBC1 H(CCHH) +HEC HBC2 H(CCHH) +HEC HBC3 H(CCHH) +HEC HMD1 H(CC[5a]HH) +HEC HMD2 H(CC[5a]HH) +HEC HMD3 H(CC[5a]HH) +HEC HAD1 H(CC[5a]CH) +HEC HAD2 H(CC[5a]CH) +HEC HBD1 H(CCCH) +HEC HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEC NA FE single 2.090 0.020 2.090 0.020 -HEC NB FE single 2.090 0.020 2.090 0.020 -HEC NC FE single 2.090 0.020 2.090 0.020 -HEC FE ND single 2.090 0.020 2.090 0.020 -HEC CHA C1A double 1.483 0.020 1.483 0.020 -HEC CHA C4D single 1.483 0.020 1.483 0.020 -HEC HHA CHA single 1.082 0.013 0.975 0.010 -HEC CHB C4A double 1.483 0.020 1.483 0.020 -HEC CHB C1B single 1.483 0.020 1.483 0.020 -HEC HHB CHB single 1.082 0.013 0.975 0.010 -HEC CHC C4B double 1.483 0.020 1.483 0.020 -HEC CHC C1C single 1.483 0.020 1.483 0.020 -HEC HHC CHC single 1.082 0.013 0.975 0.010 -HEC CHD C4C double 1.483 0.020 1.483 0.020 -HEC CHD C1D single 1.483 0.020 1.483 0.020 -HEC HHD CHD single 1.082 0.013 0.975 0.010 -HEC NA C1A single 1.337 0.020 1.337 0.020 -HEC C4A NA single 1.337 0.020 1.337 0.020 -HEC C1A C2A single 1.490 0.020 1.490 0.020 -HEC C2A C3A double 1.490 0.020 1.490 0.020 -HEC CAA C2A single 1.510 0.020 1.510 0.020 -HEC C3A C4A single 1.490 0.020 1.490 0.020 -HEC CMA C3A single 1.506 0.020 1.506 0.020 -HEC HMA1 CMA single 1.089 0.010 0.989 0.005 -HEC HMA2 CMA single 1.089 0.010 0.989 0.005 -HEC HMA3 CMA single 1.089 0.010 0.989 0.005 -HEC CBA CAA single 1.524 0.020 1.524 0.020 -HEC HAA1 CAA single 1.089 0.010 0.989 0.005 -HEC HAA2 CAA single 1.089 0.010 0.989 0.005 -HEC CGA CBA single 1.510 0.020 1.510 0.020 -HEC HBA1 CBA single 1.089 0.010 0.989 0.005 -HEC HBA2 CBA single 1.089 0.010 0.989 0.005 -HEC O1A CGA deloc 1.250 0.020 1.250 0.020 -HEC O2A CGA deloc 1.250 0.020 1.250 0.020 -HEC NB C1B single 1.337 0.020 1.337 0.020 -HEC C4B NB single 1.337 0.020 1.337 0.020 -HEC C1B C2B double 1.490 0.020 1.490 0.020 -HEC C2B C3B single 1.490 0.020 1.490 0.020 -HEC CMB C2B single 1.506 0.020 1.506 0.020 -HEC C3B C4B single 1.490 0.020 1.490 0.020 -HEC CAB C3B double 1.483 0.020 1.483 0.020 -HEC HMB1 CMB single 1.089 0.010 0.989 0.005 -HEC HMB2 CMB single 1.089 0.010 0.989 0.005 -HEC HMB3 CMB single 1.089 0.010 0.989 0.005 -HEC CBB CAB single 1.510 0.020 1.510 0.020 -HEC HAB CAB single 1.082 0.013 0.975 0.010 -HEC HBB1 CBB single 1.089 0.010 0.989 0.005 -HEC HBB2 CBB single 1.089 0.010 0.989 0.005 -HEC HBB3 CBB single 1.089 0.010 0.989 0.005 -HEC NC C1C single 1.337 0.020 1.337 0.020 -HEC C4C NC single 1.337 0.020 1.337 0.020 -HEC C1C C2C double 1.490 0.020 1.490 0.020 -HEC C2C C3C single 1.490 0.020 1.490 0.020 -HEC CMC C2C single 1.506 0.020 1.506 0.020 -HEC C3C C4C single 1.490 0.020 1.490 0.020 -HEC CAC C3C double 1.483 0.020 1.483 0.020 -HEC HMC1 CMC single 1.089 0.010 0.989 0.005 -HEC HMC2 CMC single 1.089 0.010 0.989 0.005 -HEC HMC3 CMC single 1.089 0.010 0.989 0.005 -HEC CBC CAC single 1.510 0.020 1.510 0.020 -HEC HAC CAC single 1.082 0.013 0.975 0.010 -HEC HBC1 CBC single 1.089 0.010 0.989 0.005 -HEC HBC2 CBC single 1.089 0.010 0.989 0.005 -HEC HBC3 CBC single 1.089 0.010 0.989 0.005 -HEC ND C1D single 1.337 0.020 1.337 0.020 -HEC ND C4D single 1.337 0.020 1.337 0.020 -HEC C1D C2D double 1.490 0.020 1.490 0.020 -HEC C2D C3D single 1.490 0.020 1.490 0.020 -HEC CMD C2D single 1.506 0.020 1.506 0.020 -HEC C4D C3D double 1.490 0.020 1.490 0.020 -HEC C3D CAD single 1.510 0.020 1.510 0.020 -HEC HMD1 CMD single 1.089 0.010 0.989 0.005 -HEC HMD2 CMD single 1.089 0.010 0.989 0.005 -HEC HMD3 CMD single 1.089 0.010 0.989 0.005 -HEC CAD CBD single 1.524 0.020 1.524 0.020 -HEC HAD1 CAD single 1.089 0.010 0.989 0.005 -HEC HAD2 CAD single 1.089 0.010 0.989 0.005 -HEC CBD CGD single 1.510 0.020 1.510 0.020 -HEC HBD1 CBD single 1.089 0.010 0.989 0.005 -HEC HBD2 CBD single 1.089 0.010 0.989 0.005 -HEC O1D CGD deloc 1.250 0.020 1.250 0.020 -HEC CGD O2D deloc 1.250 0.020 1.250 0.020 +HEC FE NA SING n 1.9 0.06 1.9 0.06 +HEC FE NB SING n 1.9 0.06 1.9 0.06 +HEC FE NC SING n 1.9 0.06 1.9 0.06 +HEC FE ND SING n 1.9 0.06 1.9 0.06 +HEC CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEC CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEC CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEC CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEC CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEC CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEC CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HEC CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HEC NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEC NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEC C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEC C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEC C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEC C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEC CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEC CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEC CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEC CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEC NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HEC NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HEC C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +HEC C2B C3B SINGLE y 1.403 0.0200 1.403 0.0200 +HEC C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HEC C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HEC C3B CAB DOUBLE n 1.460 0.0196 1.460 0.0196 +HEC CAB CBB SINGLE n 1.490 0.0200 1.490 0.0200 +HEC NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HEC NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEC C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEC C2C C3C SINGLE y 1.403 0.0200 1.403 0.0200 +HEC C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEC C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HEC C3C CAC DOUBLE n 1.460 0.0196 1.460 0.0196 +HEC CAC CBC SINGLE n 1.490 0.0200 1.490 0.0200 +HEC ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEC ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HEC C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HEC C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEC C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HEC C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEC CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEC CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEC CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEC CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEC CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEC CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEC CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEC CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEC CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAB HAB SINGLE n 1.085 0.0150 0.946 0.0200 +HEC CBB HBB1 SINGLE n 1.092 0.0100 0.990 0.0200 +HEC CBB HBB2 SINGLE n 1.092 0.0100 0.990 0.0200 +HEC CBB HBB3 SINGLE n 1.092 0.0100 0.990 0.0200 +HEC CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAC HAC SINGLE n 1.085 0.0150 0.946 0.0200 +HEC CBC HBC1 SINGLE n 1.092 0.0100 0.990 0.0200 +HEC CBC HBC2 SINGLE n 1.092 0.0100 0.990 0.0200 +HEC CBC HBC3 SINGLE n 1.092 0.0100 0.990 0.0200 +HEC CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,156 +366,148 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEC O2D CGD O1D 123.000 3.000 -HEC O2D CGD CBD 118.500 3.000 -HEC O1D CGD CBD 118.500 3.000 -HEC CGD CBD HBD1 109.470 3.000 -HEC CGD CBD HBD2 109.470 3.000 -HEC CGD CBD CAD 109.470 3.000 -HEC HBD1 CBD HBD2 107.900 3.000 -HEC HBD1 CBD CAD 109.470 3.000 -HEC HBD2 CBD CAD 109.470 3.000 -HEC CBD CAD HAD1 109.470 3.000 -HEC CBD CAD HAD2 109.470 3.000 -HEC CBD CAD C3D 109.470 3.000 -HEC HAD1 CAD HAD2 107.900 3.000 -HEC HAD1 CAD C3D 109.470 3.000 -HEC HAD2 CAD C3D 109.470 3.000 -HEC CAD C3D C2D 126.000 3.000 -HEC CAD C3D C4D 126.000 3.000 -HEC C2D C3D C4D 108.000 3.000 -HEC C3D C2D CMD 126.000 3.000 -HEC C3D C2D C1D 108.000 3.000 -HEC CMD C2D C1D 126.000 3.000 -HEC C2D CMD HMD3 109.470 3.000 -HEC C2D CMD HMD2 109.470 3.000 -HEC C2D CMD HMD1 109.470 3.000 -HEC HMD3 CMD HMD2 109.470 3.000 -HEC HMD3 CMD HMD1 109.470 3.000 -HEC HMD2 CMD HMD1 109.470 3.000 -HEC C2D C1D CHD 117.000 3.000 -HEC C2D C1D ND 108.000 3.000 -HEC CHD C1D ND 108.000 3.000 -HEC C1D CHD HHD 120.000 3.000 -HEC C1D CHD C4C 120.000 3.000 -HEC HHD CHD C4C 120.000 3.000 -HEC C3D C4D CHA 117.000 3.000 -HEC C3D C4D ND 108.000 3.000 -HEC CHA C4D ND 108.000 3.000 -HEC C4D CHA HHA 120.000 3.000 -HEC C4D CHA C1A 120.000 3.000 -HEC HHA CHA C1A 120.000 3.000 -HEC C4D ND FE 126.000 3.000 -HEC C4D ND C1D 108.000 3.000 -HEC FE ND C1D 126.000 3.000 -HEC ND FE NB 180.000 3.000 -HEC ND FE NC 90.000 3.000 -HEC ND FE NA 90.000 3.000 -HEC NB FE NC 90.000 3.000 -HEC NB FE NA 90.000 3.000 -HEC NC FE NA 180.000 3.000 -HEC FE NB C4B 126.000 3.000 -HEC FE NB C1B 126.000 3.000 -HEC C4B NB C1B 108.000 3.000 -HEC NB C4B C3B 108.000 3.000 -HEC NB C4B CHC 108.000 3.000 -HEC C3B C4B CHC 117.000 3.000 -HEC C4B C3B CAB 117.000 3.000 -HEC C4B C3B C2B 108.000 3.000 -HEC CAB C3B C2B 117.000 3.000 -HEC C3B CAB HAB 120.000 3.000 -HEC C3B CAB CBB 120.000 3.000 -HEC HAB CAB CBB 120.000 3.000 -HEC CAB CBB HBB3 109.470 3.000 -HEC CAB CBB HBB2 109.470 3.000 -HEC CAB CBB HBB1 109.470 3.000 -HEC HBB3 CBB HBB2 109.470 3.000 -HEC HBB3 CBB HBB1 109.470 3.000 -HEC HBB2 CBB HBB1 109.470 3.000 -HEC C3B C2B CMB 126.000 3.000 -HEC C3B C2B C1B 108.000 3.000 -HEC CMB C2B C1B 126.000 3.000 -HEC C2B CMB HMB3 109.470 3.000 -HEC C2B CMB HMB2 109.470 3.000 -HEC C2B CMB HMB1 109.470 3.000 -HEC HMB3 CMB HMB2 109.470 3.000 -HEC HMB3 CMB HMB1 109.470 3.000 -HEC HMB2 CMB HMB1 109.470 3.000 -HEC C2B C1B CHB 117.000 3.000 -HEC C2B C1B NB 108.000 3.000 -HEC CHB C1B NB 108.000 3.000 -HEC C1B CHB HHB 120.000 3.000 -HEC C1B CHB C4A 120.000 3.000 -HEC HHB CHB C4A 120.000 3.000 -HEC FE NC C4C 126.000 3.000 -HEC FE NC C1C 126.000 3.000 -HEC C4C NC C1C 108.000 3.000 -HEC NC C4C C3C 108.000 3.000 -HEC NC C4C CHD 108.000 3.000 -HEC C3C C4C CHD 117.000 3.000 -HEC C4C C3C CAC 117.000 3.000 -HEC C4C C3C C2C 108.000 3.000 -HEC CAC C3C C2C 117.000 3.000 -HEC C3C CAC HAC 120.000 3.000 -HEC C3C CAC CBC 120.000 3.000 -HEC HAC CAC CBC 120.000 3.000 -HEC CAC CBC HBC3 109.470 3.000 -HEC CAC CBC HBC2 109.470 3.000 -HEC CAC CBC HBC1 109.470 3.000 -HEC HBC3 CBC HBC2 109.470 3.000 -HEC HBC3 CBC HBC1 109.470 3.000 -HEC HBC2 CBC HBC1 109.470 3.000 -HEC C3C C2C CMC 126.000 3.000 -HEC C3C C2C C1C 108.000 3.000 -HEC CMC C2C C1C 126.000 3.000 -HEC C2C CMC HMC3 109.470 3.000 -HEC C2C CMC HMC2 109.470 3.000 -HEC C2C CMC HMC1 109.470 3.000 -HEC HMC3 CMC HMC2 109.470 3.000 -HEC HMC3 CMC HMC1 109.470 3.000 -HEC HMC2 CMC HMC1 109.470 3.000 -HEC C2C C1C CHC 117.000 3.000 -HEC C2C C1C NC 108.000 3.000 -HEC CHC C1C NC 108.000 3.000 -HEC C1C CHC HHC 120.000 3.000 -HEC C1C CHC C4B 120.000 3.000 -HEC HHC CHC C4B 120.000 3.000 -HEC FE NA C4A 126.000 3.000 -HEC FE NA C1A 126.000 3.000 -HEC C4A NA C1A 108.000 3.000 -HEC NA C4A C3A 108.000 3.000 -HEC NA C4A CHB 108.000 3.000 -HEC C3A C4A CHB 117.000 3.000 -HEC C4A C3A CMA 126.000 3.000 -HEC C4A C3A C2A 108.000 3.000 -HEC CMA C3A C2A 126.000 3.000 -HEC C3A CMA HMA3 109.470 3.000 -HEC C3A CMA HMA2 109.470 3.000 -HEC C3A CMA HMA1 109.470 3.000 -HEC HMA3 CMA HMA2 109.470 3.000 -HEC HMA3 CMA HMA1 109.470 3.000 -HEC HMA2 CMA HMA1 109.470 3.000 -HEC C3A C2A C1A 108.000 3.000 -HEC C3A C2A CAA 126.000 3.000 -HEC C1A C2A CAA 126.000 3.000 -HEC C2A C1A CHA 117.000 3.000 -HEC C2A C1A NA 108.000 3.000 -HEC CHA C1A NA 108.000 3.000 -HEC C2A CAA HAA1 109.470 3.000 -HEC C2A CAA HAA2 109.470 3.000 -HEC C2A CAA CBA 109.470 3.000 -HEC HAA1 CAA HAA2 107.900 3.000 -HEC HAA1 CAA CBA 109.470 3.000 -HEC HAA2 CAA CBA 109.470 3.000 -HEC CAA CBA HBA1 109.470 3.000 -HEC CAA CBA HBA2 109.470 3.000 -HEC CAA CBA CGA 109.470 3.000 -HEC HBA1 CBA HBA2 107.900 3.000 -HEC HBA1 CBA CGA 109.470 3.000 -HEC HBA2 CBA CGA 109.470 3.000 -HEC CBA CGA O1A 118.500 3.000 -HEC CBA CGA O2A 118.500 3.000 -HEC O1A CGA O2A 123.000 3.000 +HEC C1A CHA C4D 124.237 3.00 +HEC C1A CHA HHA 117.882 3.00 +HEC C4D CHA HHA 117.882 3.00 +HEC C4A CHB C1B 124.237 3.00 +HEC C4A CHB HHB 117.882 3.00 +HEC C1B CHB HHB 117.882 3.00 +HEC C4B CHC C1C 124.237 3.00 +HEC C4B CHC HHC 117.882 3.00 +HEC C1C CHC HHC 117.882 3.00 +HEC C4C CHD C1D 124.237 3.00 +HEC C4C CHD HHD 117.882 3.00 +HEC C1D CHD HHD 117.882 3.00 +HEC C1A NA C4A 105.249 3.00 +HEC CHA C1A NA 122.751 3.00 +HEC CHA C1A C2A 128.506 3.00 +HEC NA C1A C2A 108.743 1.50 +HEC C1A C2A C3A 108.632 3.00 +HEC C1A C2A CAA 125.377 3.00 +HEC C3A C2A CAA 125.990 1.50 +HEC C2A C3A C4A 108.632 3.00 +HEC C2A C3A CMA 124.744 3.00 +HEC C4A C3A CMA 126.624 1.50 +HEC CHB C4A NA 122.751 3.00 +HEC CHB C4A C3A 128.506 3.00 +HEC NA C4A C3A 108.743 1.50 +HEC C3A CMA HMA1 109.572 1.50 +HEC C3A CMA HMA2 109.572 1.50 +HEC C3A CMA HMA3 109.572 1.50 +HEC HMA1 CMA HMA2 109.322 1.87 +HEC HMA1 CMA HMA3 109.322 1.87 +HEC HMA2 CMA HMA3 109.322 1.87 +HEC C2A CAA CBA 113.932 3.00 +HEC C2A CAA HAA1 109.001 1.50 +HEC C2A CAA HAA2 109.001 1.50 +HEC CBA CAA HAA1 108.631 1.50 +HEC CBA CAA HAA2 108.631 1.50 +HEC HAA1 CAA HAA2 107.419 2.31 +HEC CAA CBA CGA 114.716 3.00 +HEC CAA CBA HBA1 108.790 1.50 +HEC CAA CBA HBA2 108.790 1.50 +HEC CGA CBA HBA1 108.586 1.50 +HEC CGA CBA HBA2 108.586 1.50 +HEC HBA1 CBA HBA2 107.505 1.50 +HEC CBA CGA O1A 117.968 3.00 +HEC CBA CGA O2A 117.968 3.00 +HEC O1A CGA O2A 124.063 1.82 +HEC C1B NB C4B 105.796 3.00 +HEC CHB C1B NB 122.477 3.00 +HEC CHB C1B C2B 128.232 3.00 +HEC NB C1B C2B 109.291 1.50 +HEC C1B C2B C3B 108.186 3.00 +HEC C1B C2B CMB 126.778 1.50 +HEC C3B C2B CMB 125.036 3.00 +HEC C2B C3B C4B 107.432 3.00 +HEC C2B C3B CAB 127.074 3.00 +HEC C4B C3B CAB 125.494 3.00 +HEC CHC C4B NB 121.757 3.00 +HEC CHC C4B C3B 128.949 3.00 +HEC NB C4B C3B 109.294 2.29 +HEC C2B CMB HMB1 109.572 1.50 +HEC C2B CMB HMB2 109.572 1.50 +HEC C2B CMB HMB3 109.572 1.50 +HEC HMB1 CMB HMB2 109.322 1.87 +HEC HMB1 CMB HMB3 109.322 1.87 +HEC HMB2 CMB HMB3 109.322 1.87 +HEC C3B CAB CBB 121.447 3.00 +HEC C3B CAB HAB 119.353 3.00 +HEC CBB CAB HAB 119.200 3.00 +HEC CAB CBB HBB1 106.817 3.00 +HEC CAB CBB HBB2 106.817 3.00 +HEC CAB CBB HBB3 106.817 3.00 +HEC HBB1 CBB HBB2 111.860 1.50 +HEC HBB1 CBB HBB3 111.860 1.50 +HEC HBB2 CBB HBB3 111.860 1.50 +HEC C1C NC C4C 105.796 3.00 +HEC CHC C1C NC 122.477 3.00 +HEC CHC C1C C2C 128.232 3.00 +HEC NC C1C C2C 109.291 1.50 +HEC C1C C2C C3C 108.186 3.00 +HEC C1C C2C CMC 126.778 1.50 +HEC C3C C2C CMC 125.036 3.00 +HEC C2C C3C C4C 107.432 3.00 +HEC C2C C3C CAC 127.074 3.00 +HEC C4C C3C CAC 125.494 3.00 +HEC CHD C4C NC 121.757 3.00 +HEC CHD C4C C3C 128.949 3.00 +HEC NC C4C C3C 109.294 2.29 +HEC C2C CMC HMC1 109.572 1.50 +HEC C2C CMC HMC2 109.572 1.50 +HEC C2C CMC HMC3 109.572 1.50 +HEC HMC1 CMC HMC2 109.322 1.87 +HEC HMC1 CMC HMC3 109.322 1.87 +HEC HMC2 CMC HMC3 109.322 1.87 +HEC C3C CAC CBC 121.447 3.00 +HEC C3C CAC HAC 119.353 3.00 +HEC CBC CAC HAC 119.200 3.00 +HEC CAC CBC HBC1 106.817 3.00 +HEC CAC CBC HBC2 106.817 3.00 +HEC CAC CBC HBC3 106.817 3.00 +HEC HBC1 CBC HBC2 111.860 1.50 +HEC HBC1 CBC HBC3 111.860 1.50 +HEC HBC2 CBC HBC3 111.860 1.50 +HEC C1D ND C4D 105.249 3.00 +HEC CHD C1D ND 122.751 3.00 +HEC CHD C1D C2D 128.506 3.00 +HEC ND C1D C2D 108.743 1.50 +HEC C1D C2D C3D 108.632 3.00 +HEC C1D C2D CMD 126.624 1.50 +HEC C3D C2D CMD 124.744 3.00 +HEC C2D C3D C4D 108.632 3.00 +HEC C2D C3D CAD 125.990 1.50 +HEC C4D C3D CAD 125.377 3.00 +HEC CHA C4D ND 122.751 3.00 +HEC CHA C4D C3D 128.506 3.00 +HEC ND C4D C3D 108.743 1.50 +HEC C2D CMD HMD1 109.572 1.50 +HEC C2D CMD HMD2 109.572 1.50 +HEC C2D CMD HMD3 109.572 1.50 +HEC HMD1 CMD HMD2 109.322 1.87 +HEC HMD1 CMD HMD3 109.322 1.87 +HEC HMD2 CMD HMD3 109.322 1.87 +HEC C3D CAD CBD 113.932 3.00 +HEC C3D CAD HAD1 109.001 1.50 +HEC C3D CAD HAD2 109.001 1.50 +HEC CBD CAD HAD1 108.631 1.50 +HEC CBD CAD HAD2 108.631 1.50 +HEC HAD1 CAD HAD2 107.419 2.31 +HEC CAD CBD CGD 114.716 3.00 +HEC CAD CBD HBD1 108.790 1.50 +HEC CAD CBD HBD2 108.790 1.50 +HEC CGD CBD HBD1 108.586 1.50 +HEC CGD CBD HBD2 108.586 1.50 +HEC HBD1 CBD HBD2 107.505 1.50 +HEC CBD CGD O1D 117.968 3.00 +HEC CBD CGD O2D 117.968 3.00 +HEC O1D CGD O2D 124.063 1.82 +HEC NA FE NB 90.0 5.0 +HEC NA FE NC 180.0 5.0 +HEC NA FE ND 90.0 5.0 +HEC NB FE NC 90.0 5.0 +HEC NB FE ND 180.0 5.0 +HEC NC FE ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -445,141 +519,184 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEC var_1 O2D CGD CBD CAD -140.243 20.000 3 -HEC var_2 CGD CBD CAD C3D -85.836 20.000 3 -HEC var_3 CBD CAD C3D C4D -56.969 20.000 2 -HEC CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEC var_4 C3D C2D CMD HMD1 0.338 20.000 1 -HEC CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEC var_5 C2D C1D CHD C4C 180.000 20.000 1 -HEC var_6 C1D CHD C4C NC 0.000 20.000 1 -HEC CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEC var_7 C3D C4D CHA C1A 180.000 20.000 1 -HEC var_8 C4D CHA C1A C2A 180.000 20.000 1 -HEC CONST_4 C3D C4D ND FE 180.000 0.000 0 -HEC CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HEC var_9 C1D ND FE NC 0.000 20.000 1 -HEC var_10 C4B NB FE NC 0.000 20.000 1 -HEC CONST_6 FE NB C1B C2B 180.000 0.000 0 -HEC CONST_7 FE NB C4B C3B 180.000 0.000 0 -HEC CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HEC CONST_9 C4B C3B CAB CBB -111.152 0.000 0 -HEC var_11 C3B CAB CBB HBB1 179.971 20.000 1 -HEC CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HEC var_12 C3B C2B CMB HMB1 0.695 20.000 1 -HEC CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HEC var_13 C2B C1B CHB C4A 180.000 20.000 1 -HEC var_14 C1B CHB C4A NA 0.000 20.000 1 -HEC var_15 C4C NC FE ND 0.000 20.000 1 -HEC CONST_12 FE NC C1C C2C 180.000 0.000 0 -HEC CONST_13 FE NC C4C C3C 180.000 0.000 0 -HEC CONST_14 NC C4C C3C C2C 0.000 0.000 0 -HEC CONST_15 C4C C3C CAC CBC -105.299 0.000 0 -HEC var_16 C3C CAC CBC HBC1 -179.980 20.000 1 -HEC CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -HEC var_17 C3C C2C CMC HMC1 1.261 20.000 1 -HEC CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -HEC var_18 C2C C1C CHC C4B 180.000 20.000 1 -HEC var_19 C1C CHC C4B NB 0.000 20.000 1 -HEC var_20 C1A NA FE ND 0.000 20.000 1 -HEC CONST_18 FE NA C1A C2A 180.000 0.000 0 -HEC CONST_19 FE NA C4A C3A 180.000 0.000 0 -HEC CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HEC var_21 C4A C3A CMA HMA1 -0.934 20.000 1 -HEC CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -HEC CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -HEC var_22 C3A C2A CAA CBA 93.871 20.000 2 -HEC var_23 C2A CAA CBA CGA 163.892 20.000 3 -HEC var_24 CAA CBA CGA O2A -11.336 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HEC chir_01 FE ND NB NC cross2 +HEC sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HEC sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HEC sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HEC sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HEC sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEC sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HEC const_15 C2B C1B NB C4B 0.000 0.0 1 +HEC const_91 C3B C4B NB C1B 0.000 0.0 1 +HEC const_17 NB C1B C2B C3B 0.000 0.0 1 +HEC const_20 CHB C1B C2B CMB 0.000 0.0 1 +HEC const_21 C1B C2B C3B C4B 0.000 0.0 1 +HEC const_24 CMB C2B C3B CAB 0.000 0.0 1 +HEC sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +HEC const_25 C2B C3B C4B NB 0.000 0.0 1 +HEC const_28 CAB C3B C4B CHC 0.000 0.0 1 +HEC sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +HEC sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +HEC sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HEC sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HEC sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HEC sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HEC sp2_sp3_25 C3B CAB CBB HBB1 0.000 20.0 6 +HEC const_29 C2C C1C NC C4C 0.000 0.0 1 +HEC const_97 C3C C4C NC C1C 0.000 0.0 1 +HEC const_31 NC C1C C2C C3C 0.000 0.0 1 +HEC const_34 CHC C1C C2C CMC 0.000 0.0 1 +HEC const_35 C1C C2C C3C C4C 0.000 0.0 1 +HEC const_38 CMC C2C C3C CAC 0.000 0.0 1 +HEC sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 +HEC const_39 C2C C3C C4C NC 0.000 0.0 1 +HEC const_42 CAC C3C C4C CHD 0.000 0.0 1 +HEC sp2_sp2_99 C2C C3C CAC CBC 180.000 5.0 2 +HEC sp2_sp2_102 C4C C3C CAC HAC 180.000 5.0 2 +HEC sp2_sp3_37 C3C CAC CBC HBC1 0.000 20.0 6 +HEC sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HEC sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HEC sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HEC sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HEC const_43 C2D C1D ND C4D 0.000 0.0 1 +HEC const_103 C3D C4D ND C1D 0.000 0.0 1 +HEC const_45 ND C1D C2D C3D 0.000 0.0 1 +HEC const_48 CHD C1D C2D CMD 0.000 0.0 1 +HEC const_49 C1D C2D C3D C4D 0.000 0.0 1 +HEC const_52 CMD C2D C3D CAD 0.000 0.0 1 +HEC sp2_sp3_43 C1D C2D CMD HMD1 150.000 20.0 6 +HEC const_53 C2D C3D C4D ND 0.000 0.0 1 +HEC const_56 CAD C3D C4D CHA 0.000 0.0 1 +HEC sp2_sp3_50 C2D C3D CAD CBD -90.000 20.0 6 +HEC sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HEC sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 +HEC sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HEC sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HEC sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HEC sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HEC const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HEC const_89 C3A C4A NA C1A 0.000 0.0 1 +HEC const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HEC const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HEC sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HEC const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HEC const_10 CAA C2A C3A CMA 0.000 0.0 1 +HEC const_11 C2A C3A C4A NA 0.000 0.0 1 +HEC const_14 CMA C3A C4A CHB 0.000 0.0 1 +HEC sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEC plan-1 CHA 0.020 -HEC plan-1 C1A 0.020 -HEC plan-1 C4D 0.020 -HEC plan-1 HHA 0.020 -HEC plan-2 CHB 0.020 -HEC plan-2 C4A 0.020 -HEC plan-2 C1B 0.020 -HEC plan-2 HHB 0.020 -HEC plan-3 CHC 0.020 -HEC plan-3 C4B 0.020 -HEC plan-3 C1C 0.020 -HEC plan-3 HHC 0.020 -HEC plan-4 CHD 0.020 -HEC plan-4 C4C 0.020 -HEC plan-4 C1D 0.020 -HEC plan-4 HHD 0.020 -HEC plan-5 NA 0.020 -HEC plan-5 FE 0.020 -HEC plan-5 C1A 0.020 -HEC plan-5 C4A 0.020 -HEC plan-5 C2A 0.020 -HEC plan-5 C3A 0.020 -HEC plan-5 CHA 0.020 -HEC plan-5 CAA 0.020 -HEC plan-5 CMA 0.020 -HEC plan-5 CHB 0.020 -HEC plan-5 HHA 0.020 -HEC plan-5 HHB 0.020 -HEC plan-6 CGA 0.020 -HEC plan-6 CBA 0.020 -HEC plan-6 O1A 0.020 -HEC plan-6 O2A 0.020 -HEC plan-7 NB 0.020 -HEC plan-7 FE 0.020 -HEC plan-7 C1B 0.020 -HEC plan-7 C4B 0.020 -HEC plan-7 C2B 0.020 -HEC plan-7 C3B 0.020 -HEC plan-7 CHB 0.020 -HEC plan-7 CMB 0.020 -HEC plan-7 CAB 0.020 -HEC plan-7 CHC 0.020 -HEC plan-7 CBB 0.020 -HEC plan-7 HAB 0.020 -HEC plan-7 HHB 0.020 -HEC plan-7 HHC 0.020 -HEC plan-8 NC 0.020 -HEC plan-8 FE 0.020 -HEC plan-8 C1C 0.020 -HEC plan-8 C4C 0.020 -HEC plan-8 C2C 0.020 -HEC plan-8 C3C 0.020 -HEC plan-8 CHC 0.020 -HEC plan-8 CMC 0.020 -HEC plan-8 CAC 0.020 -HEC plan-8 CHD 0.020 -HEC plan-8 CBC 0.020 -HEC plan-8 HAC 0.020 -HEC plan-8 HHC 0.020 -HEC plan-8 HHD 0.020 -HEC plan-9 ND 0.020 -HEC plan-9 FE 0.020 -HEC plan-9 C1D 0.020 -HEC plan-9 C4D 0.020 -HEC plan-9 C2D 0.020 -HEC plan-9 C3D 0.020 -HEC plan-9 CHD 0.020 -HEC plan-9 CMD 0.020 -HEC plan-9 CAD 0.020 -HEC plan-9 CHA 0.020 -HEC plan-9 HHD 0.020 -HEC plan-9 HHA 0.020 -HEC plan-10 CGD 0.020 -HEC plan-10 CBD 0.020 -HEC plan-10 O1D 0.020 -HEC plan-10 O2D 0.020 +HEC plan-1 C1B 0.020 +HEC plan-1 C2B 0.020 +HEC plan-1 C3B 0.020 +HEC plan-1 C4B 0.020 +HEC plan-1 CAB 0.020 +HEC plan-1 CHB 0.020 +HEC plan-1 CHC 0.020 +HEC plan-1 CMB 0.020 +HEC plan-1 NB 0.020 +HEC plan-2 C1C 0.020 +HEC plan-2 C2C 0.020 +HEC plan-2 C3C 0.020 +HEC plan-2 C4C 0.020 +HEC plan-2 CAC 0.020 +HEC plan-2 CHC 0.020 +HEC plan-2 CHD 0.020 +HEC plan-2 CMC 0.020 +HEC plan-2 NC 0.020 +HEC plan-3 C1D 0.020 +HEC plan-3 C2D 0.020 +HEC plan-3 C3D 0.020 +HEC plan-3 C4D 0.020 +HEC plan-3 CAD 0.020 +HEC plan-3 CHA 0.020 +HEC plan-3 CHD 0.020 +HEC plan-3 CMD 0.020 +HEC plan-3 ND 0.020 +HEC plan-4 C1A 0.020 +HEC plan-4 C2A 0.020 +HEC plan-4 C3A 0.020 +HEC plan-4 C4A 0.020 +HEC plan-4 CAA 0.020 +HEC plan-4 CHA 0.020 +HEC plan-4 CHB 0.020 +HEC plan-4 CMA 0.020 +HEC plan-4 NA 0.020 +HEC plan-5 C1A 0.020 +HEC plan-5 C4D 0.020 +HEC plan-5 CHA 0.020 +HEC plan-5 HHA 0.020 +HEC plan-6 C1B 0.020 +HEC plan-6 C4A 0.020 +HEC plan-6 CHB 0.020 +HEC plan-6 HHB 0.020 +HEC plan-7 C1C 0.020 +HEC plan-7 C4B 0.020 +HEC plan-7 CHC 0.020 +HEC plan-7 HHC 0.020 +HEC plan-8 C1D 0.020 +HEC plan-8 C4C 0.020 +HEC plan-8 CHD 0.020 +HEC plan-8 HHD 0.020 +HEC plan-9 CBA 0.020 +HEC plan-9 CGA 0.020 +HEC plan-9 O1A 0.020 +HEC plan-9 O2A 0.020 +HEC plan-10 C3B 0.020 +HEC plan-10 CAB 0.020 +HEC plan-10 CBB 0.020 +HEC plan-10 HAB 0.020 +HEC plan-11 C3C 0.020 +HEC plan-11 CAC 0.020 +HEC plan-11 CBC 0.020 +HEC plan-11 HAC 0.020 +HEC plan-12 CBD 0.020 +HEC plan-12 CGD 0.020 +HEC plan-12 O1D 0.020 +HEC plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEC ring-1 NB YES +HEC ring-1 C1B YES +HEC ring-1 C2B YES +HEC ring-1 C3B YES +HEC ring-1 C4B YES +HEC ring-2 NC YES +HEC ring-2 C1C YES +HEC ring-2 C2C YES +HEC ring-2 C3C YES +HEC ring-2 C4C YES +HEC ring-3 ND YES +HEC ring-3 C1D YES +HEC ring-3 C2D YES +HEC ring-3 C3D YES +HEC ring-3 C4D YES +HEC ring-4 NA YES +HEC ring-4 C1A YES +HEC ring-4 C2A YES +HEC ring-4 C3A YES +HEC ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEC acedrg 290 "dictionary generator" +HEC acedrg_database 12 "data source" +HEC rdkit 2019.09.1 "Chemoinformatics tool" +HEC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HEC servalcat 0.4.62 'optimization tool' diff --git a/h/HEG.cif b/h/HEG.cif index b4217ece87..4dd5041435 100644 --- a/h/HEG.cif +++ b/h/HEG.cif @@ -7,91 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEG HEG 'PROTOPORPHYRIN IX CONTAINING MG ' NON-POLYMER 73 43 . +HEG HEG "PROTOPORPHYRIN IX CONTAINING MG" NON-POLYMER 72 42 . data_comp_HEG + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEG O2D O OC -0.500 -2.700 5.144 15.814 -HEG CGD C C 0.000 -2.684 6.299 16.294 -HEG O1D O OC -0.500 -2.522 7.335 15.611 -HEG CBD C CH2 0.000 -2.673 6.412 17.808 -HEG HBD1 H H 0.000 -3.621 6.055 18.216 -HEG HBD2 H H 0.000 -2.520 7.452 18.104 -HEG CAD C CH2 0.000 -1.501 5.533 18.359 -HEG HAD1 H H 0.000 -0.585 5.807 17.831 -HEG HAD2 H H 0.000 -1.733 4.484 18.162 -HEG C3D C CR5 0.000 -1.304 5.743 19.877 -HEG C2D C CR5 0.000 -0.678 6.792 20.439 -HEG CMD C CH3 0.000 0.076 7.965 19.779 -HEG HMD3 H H 0.000 -0.349 8.888 20.088 -HEG HMD2 H H 0.000 1.099 7.943 20.063 -HEG HMD1 H H 0.000 0.008 7.889 18.722 -HEG C1D C CR5 0.000 -0.780 6.596 21.880 -HEG CHD C C1 0.000 -0.225 7.493 22.793 -HEG HHD H H 0.000 0.445 8.251 22.424 -HEG C4D C CR5 0.000 -1.843 4.913 20.911 -HEG CHA C C1 0.000 -2.584 3.760 20.753 -HEG HHA H H 0.000 -2.703 3.393 19.747 -HEG ND N NT 0.000 -1.537 5.493 22.145 -HEG MG MG MG 0.000 -1.748 4.648 23.968 -HEG NB N NT 0.000 -2.670 4.244 25.770 -HEG C4B C CR5 0.000 -2.421 4.852 26.972 -HEG C3B C CR5 0.000 -2.968 4.067 28.059 -HEG CAB C C1 0.000 -2.790 4.501 29.548 -HEG HAB H H 0.000 -1.793 4.659 29.923 -HEG CBB C C2 0.000 -3.793 4.679 30.353 -HEG HBB2 H H 0.000 -3.612 4.978 31.367 -HEG HBB1 H H 0.000 -4.793 4.525 29.996 -HEG C2B C CR5 0.000 -3.576 2.993 27.514 -HEG CMB C CH3 0.000 -4.385 1.886 28.207 -HEG HMB3 H H 0.000 -5.394 1.918 27.879 -HEG HMB2 H H 0.000 -3.973 0.937 27.971 -HEG HMB1 H H 0.000 -4.357 2.025 29.259 -HEG C1B C CR5 0.000 -3.402 3.110 26.082 -HEG CHB C C1 0.000 -3.927 2.210 25.147 -HEG HHB H H 0.000 -4.423 1.329 25.518 -HEG NC N NR5 1.000 -1.073 6.390 24.810 -HEG C4C C CR5 0.000 -0.496 7.456 24.159 -HEG C3C C CR5 0.000 -0.142 8.508 25.104 -HEG CAC C C1 0.000 0.563 9.835 24.745 -HEG HAC H H 0.000 1.273 9.861 23.936 -HEG CBC C C2 0.000 0.292 10.978 25.448 -HEG HBC2 H H 0.000 0.784 11.915 25.201 -HEG HBC1 H H 0.000 -0.421 10.973 26.268 -HEG C2C C CR5 0.000 -0.554 8.097 26.311 -HEG CMC C CH3 0.000 -0.515 8.866 27.648 -HEG HMC3 H H 0.000 -1.504 9.064 27.980 -HEG HMC2 H H 0.000 -0.012 8.288 28.383 -HEG HMC1 H H 0.000 -0.002 9.787 27.521 -HEG C1C C CR5 0.000 -1.182 6.786 26.114 -HEG CHC C C1 0.000 -1.682 6.025 27.157 -HEG HHC H H 0.000 -1.492 6.354 28.165 -HEG NA N NR5 1.000 -2.995 3.231 23.136 -HEG C4A C CR5 0.000 -3.848 2.382 23.774 -HEG C3A C CR5 0.000 -4.564 1.552 22.784 -HEG CMA C CH3 0.000 -5.587 0.484 23.208 -HEG HMA3 H H 0.000 -6.549 0.739 22.838 -HEG HMA2 H H 0.000 -5.304 -0.462 22.817 -HEG HMA1 H H 0.000 -5.628 0.424 24.267 -HEG C2A C CR5 0.000 -4.183 1.966 21.602 -HEG C1A C CR5 0.000 -3.191 3.027 21.761 -HEG CAA C CH2 0.000 -4.674 1.520 20.192 -HEG HAA1 H H 0.000 -4.872 2.407 19.586 -HEG HAA2 H H 0.000 -5.594 0.942 20.301 -HEG CBA C CH2 0.000 -3.610 0.663 19.510 -HEG HBA1 H H 0.000 -3.389 -0.162 20.190 -HEG HBA2 H H 0.000 -2.723 1.291 19.402 -HEG CGA C C 0.000 -4.008 0.113 18.160 -HEG O1A O OC -0.500 -5.119 0.483 17.721 -HEG O2A O OC -0.500 -3.181 -0.676 17.651 +HEG MG MG MG MG 2.00 -2.186 4.996 23.892 +HEG CHA CHA C C1 0 -2.690 3.936 20.697 +HEG CHB CHB C C1 0 -3.941 2.304 25.058 +HEG CHC CHC C C1 0 -1.815 6.154 27.095 +HEG CHD CHD C C1 0 -0.389 7.659 22.714 +HEG NA NA N NRD5 0 -3.160 3.359 23.013 +HEG C1A C1A C CR5 0 -3.276 3.125 21.683 +HEG C2A C2A C CR5 0 -4.048 1.995 21.492 +HEG C3A C3A C CR5 0 -4.395 1.526 22.729 +HEG C4A C4A C CR5 0 -3.839 2.373 23.658 +HEG CMA CMA C CH3 0 -5.239 0.307 23.002 +HEG CAA CAA C CH2 0 -4.422 1.386 20.164 +HEG CBA CBA C CH2 0 -3.385 0.407 19.623 +HEG CGA CGA C C 0 -3.730 -0.197 18.265 +HEG O1A O1A O O 0 -4.526 -1.159 18.237 +HEG O2A O2A O OC -1 -3.200 0.302 17.250 +HEG NB NB N NRD5 -1 -2.763 4.298 25.788 +HEG C1B C1B C CR5 0 -3.547 3.222 26.046 +HEG C2B C2B C CR5 0 -3.910 3.215 27.392 +HEG C3B C3B C CR5 0 -3.322 4.354 27.997 +HEG C4B C4B C CR5 0 -2.574 4.963 26.993 +HEG CMB CMB C CH3 0 -4.786 2.200 28.075 +HEG CAB CAB C C1 0 -3.349 4.788 29.417 +HEG CBB CBB C C2 0 -4.297 4.739 30.325 +HEG NC NC N NRD5 0 -1.207 6.620 24.793 +HEG C1C C1C C CR5 0 -1.282 6.983 26.097 +HEG C2C C2C C CR5 0 -0.806 8.284 26.253 +HEG C3C C3C C CR5 0 -0.416 8.750 24.975 +HEG C4C C4C C CR5 0 -0.614 7.676 24.111 +HEG CMC CMC C CH3 0 -0.735 9.065 27.538 +HEG CAC CAC C C1 0 0.205 10.043 24.598 +HEG CBC CBC C C2 0 -0.036 11.266 25.008 +HEG ND ND N NRD5 -1 -1.625 5.700 21.991 +HEG C1D C1D C CR5 0 -0.863 6.792 21.717 +HEG C2D C2D C CR5 0 -0.672 6.879 20.357 +HEG C3D C3D C CR5 0 -1.326 5.823 19.786 +HEG C4D C4D C CR5 0 -1.916 5.103 20.809 +HEG CMD CMD C CH3 0 0.103 7.938 19.613 +HEG CAD CAD C CH2 0 -1.407 5.506 18.314 +HEG CBD CBD C CH2 0 -2.624 6.111 17.620 +HEG CGD CGD C C 0 -2.742 5.775 16.136 +HEG O1D O1D O O 0 -2.271 6.588 15.313 +HEG O2D O2D O OC -1 -3.303 4.705 15.821 +HEG HHA HHA H H 0 -2.838 3.646 19.810 +HEG HHB HHB H H 0 -4.397 1.543 25.386 +HEG HHC HHC H H 0 -1.705 6.472 27.979 +HEG HHD HHD H H 0 0.133 8.382 22.400 +HEG HMA1 HMA1 H H 0 -5.012 -0.068 23.867 +HEG HMA2 HMA2 H H 0 -5.081 -0.368 22.323 +HEG HMA3 HMA3 H H 0 -6.178 0.554 22.997 +HEG HAA1 HAA1 H H 0 -4.554 2.101 19.503 +HEG HAA2 HAA2 H H 0 -5.284 0.922 20.241 +HEG HBA1 HBA1 H H 0 -3.273 -0.326 20.272 +HEG HBA2 HBA2 H H 0 -2.519 0.871 19.549 +HEG HMB1 HMB1 H H 0 -4.569 2.160 29.020 +HEG HMB2 HMB2 H H 0 -4.641 1.322 27.687 +HEG HMB3 HMB3 H H 0 -5.718 2.450 27.969 +HEG HAB HAB H H 0 -2.596 5.277 29.707 +HEG HBB1 HBB1 H H 0 -4.140 5.093 31.184 +HEG HBB2 HBB2 H H 0 -5.125 4.336 30.126 +HEG HMC1 HMC1 H H 0 -0.020 9.719 27.487 +HEG HMC2 HMC2 H H 0 -0.556 8.467 28.281 +HEG HMC3 HMC3 H H 0 -1.578 9.522 27.688 +HEG HAC HAC H H 0 0.796 10.013 23.862 +HEG HBC1 HBC1 H H 0 0.442 11.989 24.635 +HEG HBC2 HBC2 H H 0 -0.671 11.423 25.686 +HEG HMD1 HMD1 H H 0 0.606 7.535 18.888 +HEG HMD2 HMD2 H H 0 0.726 8.381 20.209 +HEG HMD3 HMD3 H H 0 -0.513 8.596 19.250 +HEG HAD1 HAD1 H H 0 -1.429 4.532 18.190 +HEG HAD2 HAD2 H H 0 -0.597 5.819 17.858 +HEG HBD1 HBD1 H H 0 -2.590 7.090 17.718 +HEG HBD2 HBD2 H H 0 -3.438 5.796 18.078 loop_ _chem_comp_tree.comp_id @@ -99,177 +101,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEG O2D n/a CGD START -HEG CGD O2D CBD . -HEG O1D CGD . . -HEG CBD CGD CAD . -HEG HBD1 CBD . . -HEG HBD2 CBD . . -HEG CAD CBD C3D . -HEG HAD1 CAD . . -HEG HAD2 CAD . . -HEG C3D CAD C4D . -HEG C2D C3D C1D . -HEG CMD C2D HMD1 . -HEG HMD3 CMD . . -HEG HMD2 CMD . . -HEG HMD1 CMD . . -HEG C1D C2D CHD . -HEG CHD C1D HHD . -HEG HHD CHD . . -HEG C4D C3D ND . -HEG CHA C4D HHA . -HEG HHA CHA . . -HEG ND C4D MG . -HEG MG ND NA . -HEG NB MG C4B . -HEG C4B NB C3B . -HEG C3B C4B C2B . -HEG CAB C3B CBB . -HEG HAB CAB . . -HEG CBB CAB HBB1 . -HEG HBB2 CBB . . -HEG HBB1 CBB . . -HEG C2B C3B C1B . -HEG CMB C2B HMB1 . -HEG HMB3 CMB . . -HEG HMB2 CMB . . -HEG HMB1 CMB . . -HEG C1B C2B CHB . -HEG CHB C1B HHB . -HEG HHB CHB . . -HEG NC MG C4C . -HEG C4C NC C3C . -HEG C3C C4C C2C . -HEG CAC C3C CBC . -HEG HAC CAC . . -HEG CBC CAC HBC1 . -HEG HBC2 CBC . . -HEG HBC1 CBC . . -HEG C2C C3C C1C . -HEG CMC C2C HMC1 . -HEG HMC3 CMC . . -HEG HMC2 CMC . . -HEG HMC1 CMC . . -HEG C1C C2C CHC . -HEG CHC C1C HHC . -HEG HHC CHC . . -HEG NA MG C4A . -HEG C4A NA C3A . -HEG C3A C4A C2A . -HEG CMA C3A HMA1 . -HEG HMA3 CMA . . -HEG HMA2 CMA . . -HEG HMA1 CMA . . -HEG C2A C3A CAA . -HEG C1A C2A . . -HEG CAA C2A CBA . -HEG HAA1 CAA . . -HEG HAA2 CAA . . -HEG CBA CAA CGA . -HEG HBA1 CBA . . -HEG HBA2 CBA . . -HEG CGA CBA O2A . -HEG O1A CGA . . -HEG O2A CGA . END -HEG CHA C1A . ADD -HEG CHB C4A . ADD -HEG CHC C4B . ADD -HEG CHD C4C . ADD -HEG NA C1A . ADD -HEG NB C1B . ADD -HEG NC C1C . ADD -HEG ND C1D . ADD +HEG O2D n/a CGD START +HEG CGD O2D CBD . +HEG O1D CGD . . +HEG CBD CGD CAD . +HEG HBD1 CBD . . +HEG HBD2 CBD . . +HEG CAD CBD C3D . +HEG HAD1 CAD . . +HEG HAD2 CAD . . +HEG C3D CAD C4D . +HEG C2D C3D C1D . +HEG CMD C2D HMD1 . +HEG HMD3 CMD . . +HEG HMD2 CMD . . +HEG HMD1 CMD . . +HEG C1D C2D CHD . +HEG CHD C1D HHD . +HEG HHD CHD . . +HEG C4D C3D ND . +HEG CHA C4D HHA . +HEG HHA CHA . . +HEG ND C4D MG . +HEG MG ND NA . +HEG NB MG C4B . +HEG C4B NB C3B . +HEG C3B C4B C2B . +HEG CAB C3B CBB . +HEG HAB CAB . . +HEG CBB CAB HBB1 . +HEG HBB2 CBB . . +HEG HBB1 CBB . . +HEG C2B C3B C1B . +HEG CMB C2B HMB1 . +HEG HMB3 CMB . . +HEG HMB2 CMB . . +HEG HMB1 CMB . . +HEG C1B C2B CHB . +HEG CHB C1B HHB . +HEG HHB CHB . . +HEG NC MG C4C . +HEG C4C NC C3C . +HEG C3C C4C C2C . +HEG CAC C3C CBC . +HEG HAC CAC . . +HEG CBC CAC HBC1 . +HEG HBC2 CBC . . +HEG HBC1 CBC . . +HEG C2C C3C C1C . +HEG CMC C2C HMC1 . +HEG HMC3 CMC . . +HEG HMC2 CMC . . +HEG HMC1 CMC . . +HEG C1C C2C CHC . +HEG CHC C1C HHC . +HEG HHC CHC . . +HEG NA MG C4A . +HEG C4A NA C3A . +HEG C3A C4A C2A . +HEG CMA C3A HMA1 . +HEG HMA3 CMA . . +HEG HMA2 CMA . . +HEG HMA1 CMA . . +HEG C2A C3A CAA . +HEG C1A C2A . . +HEG CAA C2A CBA . +HEG HAA1 CAA . . +HEG HAA2 CAA . . +HEG CBA CAA CGA . +HEG HBA1 CBA . . +HEG HBA2 CBA . . +HEG CGA CBA O2A . +HEG O1A CGA . . +HEG O2A CGA . END +HEG CHA C1A . ADD +HEG CHB C4A . ADD +HEG CHC C4B . ADD +HEG CHD C4C . ADD +HEG NA C1A . ADD +HEG NB C1B . ADD +HEG NC C1C . ADD +HEG ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEG CHA C(C[5a]C[5a]N[5a])2(H) +HEG CHB C(C[5a]C[5a]N[5a])2(H) +HEG CHC C(C[5a]C[5a]N[5a])2(H) +HEG CHD C(C[5a]C[5a]N[5a])2(H) +HEG NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEG C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEG C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEG C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG CMA C(C[5a]C[5a]2)(H)3 +HEG CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEG CBA C(CC[5a]HH)(COO)(H)2 +HEG CGA C(CCHH)(O)2 +HEG O1A O(CCO) +HEG O2A O(CCO) +HEG NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEG C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEG C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEG C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEG C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG CMB C(C[5a]C[5a]2)(H)3 +HEG CAB C(C[5a]C[5a]2)(CHH)(H) +HEG CBB C(CC[5a]H)(H)2 +HEG NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEG C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEG C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEG C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEG C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG CMC C(C[5a]C[5a]2)(H)3 +HEG CAC C(C[5a]C[5a]2)(CHH)(H) +HEG CBC C(CC[5a]H)(H)2 +HEG ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEG C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEG C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEG C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEG CMD C(C[5a]C[5a]2)(H)3 +HEG CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEG CBD C(CC[5a]HH)(COO)(H)2 +HEG CGD C(CCHH)(O)2 +HEG O1D O(CCO) +HEG O2D O(CCO) +HEG HHA H(CC[5a]2) +HEG HHB H(CC[5a]2) +HEG HHC H(CC[5a]2) +HEG HHD H(CC[5a]2) +HEG HMA1 H(CC[5a]HH) +HEG HMA2 H(CC[5a]HH) +HEG HMA3 H(CC[5a]HH) +HEG HAA1 H(CC[5a]CH) +HEG HAA2 H(CC[5a]CH) +HEG HBA1 H(CCCH) +HEG HBA2 H(CCCH) +HEG HMB1 H(CC[5a]HH) +HEG HMB2 H(CC[5a]HH) +HEG HMB3 H(CC[5a]HH) +HEG HAB H(CC[5a]C) +HEG HBB1 H(CCH) +HEG HBB2 H(CCH) +HEG HMC1 H(CC[5a]HH) +HEG HMC2 H(CC[5a]HH) +HEG HMC3 H(CC[5a]HH) +HEG HAC H(CC[5a]C) +HEG HBC1 H(CCH) +HEG HBC2 H(CCH) +HEG HMD1 H(CC[5a]HH) +HEG HMD2 H(CC[5a]HH) +HEG HMD3 H(CC[5a]HH) +HEG HAD1 H(CC[5a]CH) +HEG HAD2 H(CC[5a]CH) +HEG HBD1 H(CCCH) +HEG HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEG NA MG single 2.035 0.020 2.035 0.020 -HEG NB MG single 2.045 0.020 2.045 0.020 -HEG NC MG single 2.035 0.020 2.035 0.020 -HEG MG ND single 2.045 0.020 2.045 0.020 -HEG CHA C1A double 1.483 0.020 1.483 0.020 -HEG CHA C4D single 1.483 0.020 1.483 0.020 -HEG HHA CHA single 1.082 0.013 0.975 0.010 -HEG CHB C4A single 1.483 0.020 1.483 0.020 -HEG CHB C1B double 1.483 0.020 1.483 0.020 -HEG HHB CHB single 1.082 0.013 0.975 0.010 -HEG CHC C4B double 1.483 0.020 1.483 0.020 -HEG CHC C1C single 1.483 0.020 1.483 0.020 -HEG HHC CHC single 1.082 0.013 0.975 0.010 -HEG CHD C4C double 1.483 0.020 1.483 0.020 -HEG CHD C1D single 1.483 0.020 1.483 0.020 -HEG HHD CHD single 1.082 0.013 0.975 0.010 -HEG NA C1A single 1.337 0.020 1.337 0.020 -HEG C4A NA double 1.337 0.020 1.337 0.020 -HEG C1A C2A single 1.490 0.020 1.490 0.020 -HEG C2A C3A double 1.490 0.020 1.490 0.020 -HEG CAA C2A single 1.510 0.020 1.510 0.020 -HEG C3A C4A single 1.490 0.020 1.490 0.020 -HEG CMA C3A single 1.506 0.020 1.506 0.020 -HEG HMA1 CMA single 1.089 0.010 0.989 0.005 -HEG HMA2 CMA single 1.089 0.010 0.989 0.005 -HEG HMA3 CMA single 1.089 0.010 0.989 0.005 -HEG CBA CAA single 1.524 0.020 1.524 0.020 -HEG HAA1 CAA single 1.089 0.010 0.989 0.005 -HEG HAA2 CAA single 1.089 0.010 0.989 0.005 -HEG CGA CBA single 1.510 0.020 1.510 0.020 -HEG HBA1 CBA single 1.089 0.010 0.989 0.005 -HEG HBA2 CBA single 1.089 0.010 0.989 0.005 -HEG O1A CGA deloc 1.250 0.020 1.250 0.020 -HEG O2A CGA deloc 1.250 0.020 1.250 0.020 -HEG NB C1B single 1.455 0.020 1.455 0.020 -HEG C4B NB single 1.455 0.020 1.455 0.020 -HEG C1B C2B single 1.490 0.020 1.490 0.020 -HEG C2B C3B double 1.490 0.020 1.490 0.020 -HEG CMB C2B single 1.506 0.020 1.506 0.020 -HEG C3B C4B single 1.490 0.020 1.490 0.020 -HEG CAB C3B single 1.483 0.020 1.483 0.020 -HEG HMB1 CMB single 1.089 0.010 0.989 0.005 -HEG HMB2 CMB single 1.089 0.010 0.989 0.005 -HEG HMB3 CMB single 1.089 0.010 0.989 0.005 -HEG CBB CAB double 1.320 0.020 1.320 0.020 -HEG HAB CAB single 1.082 0.013 0.975 0.010 -HEG HBB1 CBB single 1.082 0.013 0.975 0.010 -HEG HBB2 CBB single 1.082 0.013 0.975 0.010 -HEG NC C1C double 1.337 0.020 1.337 0.020 -HEG C4C NC single 1.337 0.020 1.337 0.020 -HEG C1C C2C single 1.490 0.020 1.490 0.020 -HEG C2C C3C double 1.490 0.020 1.490 0.020 -HEG CMC C2C single 1.506 0.020 1.506 0.020 -HEG C3C C4C single 1.490 0.020 1.490 0.020 -HEG CAC C3C single 1.483 0.020 1.483 0.020 -HEG HMC1 CMC single 1.089 0.010 0.989 0.005 -HEG HMC2 CMC single 1.089 0.010 0.989 0.005 -HEG HMC3 CMC single 1.089 0.010 0.989 0.005 -HEG CBC CAC double 1.320 0.020 1.320 0.020 -HEG HAC CAC single 1.082 0.013 0.975 0.010 -HEG HBC1 CBC single 1.082 0.013 0.975 0.010 -HEG HBC2 CBC single 1.082 0.013 0.975 0.010 -HEG ND C1D single 1.455 0.020 1.455 0.020 -HEG ND C4D single 1.455 0.020 1.455 0.020 -HEG C1D C2D double 1.490 0.020 1.490 0.020 -HEG C2D C3D single 1.490 0.020 1.490 0.020 -HEG CMD C2D single 1.506 0.020 1.506 0.020 -HEG C4D C3D double 1.490 0.020 1.490 0.020 -HEG C3D CAD single 1.510 0.020 1.510 0.020 -HEG HMD1 CMD single 1.089 0.010 0.989 0.005 -HEG HMD2 CMD single 1.089 0.010 0.989 0.005 -HEG HMD3 CMD single 1.089 0.010 0.989 0.005 -HEG CAD CBD single 1.524 0.020 1.524 0.020 -HEG HAD1 CAD single 1.089 0.010 0.989 0.005 -HEG HAD2 CAD single 1.089 0.010 0.989 0.005 -HEG CBD CGD single 1.510 0.020 1.510 0.020 -HEG HBD1 CBD single 1.089 0.010 0.989 0.005 -HEG HBD2 CBD single 1.089 0.010 0.989 0.005 -HEG O1D CGD deloc 1.250 0.020 1.250 0.020 -HEG CGD O2D deloc 1.250 0.020 1.250 0.020 +HEG MG NA SING n 2.08 0.04 2.08 0.04 +HEG MG NB SING n 2.08 0.04 2.08 0.04 +HEG MG NC SING n 2.08 0.04 2.08 0.04 +HEG MG ND SING n 2.08 0.04 2.08 0.04 +HEG CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEG CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEG CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +HEG CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +HEG CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEG CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEG CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HEG CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HEG NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEG NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +HEG C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEG C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEG C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEG C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEG C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEG CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEG CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEG CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEG CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEG NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HEG NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HEG C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HEG C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HEG C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HEG C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HEG C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HEG CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HEG NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HEG NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEG C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HEG C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HEG C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEG C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HEG C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEG CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEG ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEG ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HEG C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HEG C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HEG C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEG C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HEG C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEG CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEG CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEG CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEG CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEG CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEG CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEG CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEG CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEG CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEG CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEG CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEG CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEG CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HEG CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEG CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEG CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEG CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEG CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEG CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEG CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEG CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEG CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEG CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +358,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEG O2D CGD O1D 123.000 3.000 -HEG O2D CGD CBD 118.500 3.000 -HEG O1D CGD CBD 118.500 3.000 -HEG CGD CBD HBD1 109.470 3.000 -HEG CGD CBD HBD2 109.470 3.000 -HEG CGD CBD CAD 109.470 3.000 -HEG HBD1 CBD HBD2 107.900 3.000 -HEG HBD1 CBD CAD 109.470 3.000 -HEG HBD2 CBD CAD 109.470 3.000 -HEG CBD CAD HAD1 109.470 3.000 -HEG CBD CAD HAD2 109.470 3.000 -HEG CBD CAD C3D 109.470 3.000 -HEG HAD1 CAD HAD2 107.900 3.000 -HEG HAD1 CAD C3D 109.470 3.000 -HEG HAD2 CAD C3D 109.470 3.000 -HEG CAD C3D C2D 126.000 3.000 -HEG CAD C3D C4D 126.000 3.000 -HEG C2D C3D C4D 108.000 3.000 -HEG C3D C2D CMD 126.000 3.000 -HEG C3D C2D C1D 108.000 3.000 -HEG CMD C2D C1D 126.000 3.000 -HEG C2D CMD HMD3 109.470 3.000 -HEG C2D CMD HMD2 109.470 3.000 -HEG C2D CMD HMD1 109.470 3.000 -HEG HMD3 CMD HMD2 109.470 3.000 -HEG HMD3 CMD HMD1 109.470 3.000 -HEG HMD2 CMD HMD1 109.470 3.000 -HEG C2D C1D CHD 117.000 3.000 -HEG C2D C1D ND 108.000 3.000 -HEG CHD C1D ND 108.000 3.000 -HEG C1D CHD HHD 120.000 3.000 -HEG C1D CHD C4C 120.000 3.000 -HEG HHD CHD C4C 120.000 3.000 -HEG C3D C4D CHA 117.000 3.000 -HEG C3D C4D ND 108.000 3.000 -HEG CHA C4D ND 108.000 3.000 -HEG C4D CHA HHA 120.000 3.000 -HEG C4D CHA C1A 120.000 3.000 -HEG HHA CHA C1A 120.000 3.000 -HEG C4D ND MG 109.500 3.000 -HEG C4D ND C1D 109.500 3.000 -HEG MG ND C1D 109.500 3.000 -HEG ND MG NB 90.000 3.000 -HEG ND MG NC 90.000 3.000 -HEG ND MG NA 90.000 3.000 -HEG NB MG NC 90.000 3.000 -HEG NB MG NA 90.000 3.000 -HEG NC MG NA 90.000 3.000 -HEG MG NB C4B 109.500 3.000 -HEG MG NB C1B 109.500 3.000 -HEG C4B NB C1B 109.500 3.000 -HEG NB C4B C3B 108.000 3.000 -HEG NB C4B CHC 108.000 3.000 -HEG C3B C4B CHC 117.000 3.000 -HEG C4B C3B CAB 117.000 3.000 -HEG C4B C3B C2B 108.000 3.000 -HEG CAB C3B C2B 117.000 3.000 -HEG C3B CAB HAB 120.000 3.000 -HEG C3B CAB CBB 120.000 3.000 -HEG HAB CAB CBB 120.000 3.000 -HEG CAB CBB HBB2 120.000 3.000 -HEG CAB CBB HBB1 120.000 3.000 -HEG HBB2 CBB HBB1 120.000 3.000 -HEG C3B C2B CMB 126.000 3.000 -HEG C3B C2B C1B 108.000 3.000 -HEG CMB C2B C1B 126.000 3.000 -HEG C2B CMB HMB3 109.470 3.000 -HEG C2B CMB HMB2 109.470 3.000 -HEG C2B CMB HMB1 109.470 3.000 -HEG HMB3 CMB HMB2 109.470 3.000 -HEG HMB3 CMB HMB1 109.470 3.000 -HEG HMB2 CMB HMB1 109.470 3.000 -HEG C2B C1B CHB 117.000 3.000 -HEG C2B C1B NB 108.000 3.000 -HEG CHB C1B NB 108.000 3.000 -HEG C1B CHB HHB 120.000 3.000 -HEG C1B CHB C4A 120.000 3.000 -HEG HHB CHB C4A 120.000 3.000 -HEG MG NC C4C 126.000 3.000 -HEG MG NC C1C 126.000 3.000 -HEG C4C NC C1C 108.000 3.000 -HEG NC C4C C3C 108.000 3.000 -HEG NC C4C CHD 108.000 3.000 -HEG C3C C4C CHD 117.000 3.000 -HEG C4C C3C CAC 117.000 3.000 -HEG C4C C3C C2C 108.000 3.000 -HEG CAC C3C C2C 117.000 3.000 -HEG C3C CAC HAC 120.000 3.000 -HEG C3C CAC CBC 120.000 3.000 -HEG HAC CAC CBC 120.000 3.000 -HEG CAC CBC HBC2 120.000 3.000 -HEG CAC CBC HBC1 120.000 3.000 -HEG HBC2 CBC HBC1 120.000 3.000 -HEG C3C C2C CMC 126.000 3.000 -HEG C3C C2C C1C 108.000 3.000 -HEG CMC C2C C1C 126.000 3.000 -HEG C2C CMC HMC3 109.470 3.000 -HEG C2C CMC HMC2 109.470 3.000 -HEG C2C CMC HMC1 109.470 3.000 -HEG HMC3 CMC HMC2 109.470 3.000 -HEG HMC3 CMC HMC1 109.470 3.000 -HEG HMC2 CMC HMC1 109.470 3.000 -HEG C2C C1C CHC 117.000 3.000 -HEG C2C C1C NC 108.000 3.000 -HEG CHC C1C NC 108.000 3.000 -HEG C1C CHC HHC 120.000 3.000 -HEG C1C CHC C4B 120.000 3.000 -HEG HHC CHC C4B 120.000 3.000 -HEG MG NA C4A 126.000 3.000 -HEG MG NA C1A 126.000 3.000 -HEG C4A NA C1A 108.000 3.000 -HEG NA C4A C3A 108.000 3.000 -HEG NA C4A CHB 108.000 3.000 -HEG C3A C4A CHB 117.000 3.000 -HEG C4A C3A CMA 126.000 3.000 -HEG C4A C3A C2A 108.000 3.000 -HEG CMA C3A C2A 126.000 3.000 -HEG C3A CMA HMA3 109.470 3.000 -HEG C3A CMA HMA2 109.470 3.000 -HEG C3A CMA HMA1 109.470 3.000 -HEG HMA3 CMA HMA2 109.470 3.000 -HEG HMA3 CMA HMA1 109.470 3.000 -HEG HMA2 CMA HMA1 109.470 3.000 -HEG C3A C2A C1A 108.000 3.000 -HEG C3A C2A CAA 126.000 3.000 -HEG C1A C2A CAA 126.000 3.000 -HEG C2A C1A CHA 117.000 3.000 -HEG C2A C1A NA 108.000 3.000 -HEG CHA C1A NA 108.000 3.000 -HEG C2A CAA HAA1 109.470 3.000 -HEG C2A CAA HAA2 109.470 3.000 -HEG C2A CAA CBA 109.470 3.000 -HEG HAA1 CAA HAA2 107.900 3.000 -HEG HAA1 CAA CBA 109.470 3.000 -HEG HAA2 CAA CBA 109.470 3.000 -HEG CAA CBA HBA1 109.470 3.000 -HEG CAA CBA HBA2 109.470 3.000 -HEG CAA CBA CGA 109.470 3.000 -HEG HBA1 CBA HBA2 107.900 3.000 -HEG HBA1 CBA CGA 109.470 3.000 -HEG HBA2 CBA CGA 109.470 3.000 -HEG CBA CGA O1A 118.500 3.000 -HEG CBA CGA O2A 118.500 3.000 -HEG O1A CGA O2A 123.000 3.000 +HEG C1A CHA C4D 124.237 3.00 +HEG C1A CHA HHA 117.882 3.00 +HEG C4D CHA HHA 117.882 3.00 +HEG C4A CHB C1B 124.237 3.00 +HEG C4A CHB HHB 117.882 3.00 +HEG C1B CHB HHB 117.882 3.00 +HEG C4B CHC C1C 124.237 3.00 +HEG C4B CHC HHC 117.882 3.00 +HEG C1C CHC HHC 117.882 3.00 +HEG C4C CHD C1D 124.237 3.00 +HEG C4C CHD HHD 117.882 3.00 +HEG C1D CHD HHD 117.882 3.00 +HEG C1A NA C4A 105.249 3.00 +HEG CHA C1A NA 122.751 3.00 +HEG CHA C1A C2A 128.506 3.00 +HEG NA C1A C2A 108.743 1.50 +HEG C1A C2A C3A 108.632 3.00 +HEG C1A C2A CAA 125.377 3.00 +HEG C3A C2A CAA 125.990 1.50 +HEG C2A C3A C4A 108.632 3.00 +HEG C2A C3A CMA 124.744 3.00 +HEG C4A C3A CMA 126.624 1.50 +HEG CHB C4A NA 122.751 3.00 +HEG CHB C4A C3A 128.506 3.00 +HEG NA C4A C3A 108.743 1.50 +HEG C3A CMA HMA1 109.572 1.50 +HEG C3A CMA HMA2 109.572 1.50 +HEG C3A CMA HMA3 109.572 1.50 +HEG HMA1 CMA HMA2 109.322 1.87 +HEG HMA1 CMA HMA3 109.322 1.87 +HEG HMA2 CMA HMA3 109.322 1.87 +HEG C2A CAA CBA 113.932 3.00 +HEG C2A CAA HAA1 109.001 1.50 +HEG C2A CAA HAA2 109.001 1.50 +HEG CBA CAA HAA1 108.631 1.50 +HEG CBA CAA HAA2 108.631 1.50 +HEG HAA1 CAA HAA2 107.419 2.31 +HEG CAA CBA CGA 114.716 3.00 +HEG CAA CBA HBA1 108.790 1.50 +HEG CAA CBA HBA2 108.790 1.50 +HEG CGA CBA HBA1 108.586 1.50 +HEG CGA CBA HBA2 108.586 1.50 +HEG HBA1 CBA HBA2 107.505 1.50 +HEG CBA CGA O1A 117.968 3.00 +HEG CBA CGA O2A 117.968 3.00 +HEG O1A CGA O2A 124.063 1.82 +HEG C1B NB C4B 105.796 3.00 +HEG CHB C1B NB 122.477 3.00 +HEG CHB C1B C2B 128.232 3.00 +HEG NB C1B C2B 109.291 1.50 +HEG C1B C2B C3B 108.186 3.00 +HEG C1B C2B CMB 126.778 1.50 +HEG C3B C2B CMB 125.036 3.00 +HEG C2B C3B C4B 107.432 3.00 +HEG C2B C3B CAB 125.770 3.00 +HEG C4B C3B CAB 126.798 3.00 +HEG CHC C4B NB 121.757 3.00 +HEG CHC C4B C3B 128.949 3.00 +HEG NB C4B C3B 109.294 2.29 +HEG C2B CMB HMB1 109.572 1.50 +HEG C2B CMB HMB2 109.572 1.50 +HEG C2B CMB HMB3 109.572 1.50 +HEG HMB1 CMB HMB2 109.322 1.87 +HEG HMB1 CMB HMB3 109.322 1.87 +HEG HMB2 CMB HMB3 109.322 1.87 +HEG C3B CAB CBB 127.109 3.00 +HEG C3B CAB HAB 116.019 1.61 +HEG CBB CAB HAB 116.872 2.59 +HEG CAB CBB HBB1 119.970 1.50 +HEG CAB CBB HBB2 119.970 1.50 +HEG HBB1 CBB HBB2 120.061 1.50 +HEG C1C NC C4C 105.796 3.00 +HEG CHC C1C NC 122.477 3.00 +HEG CHC C1C C2C 128.232 3.00 +HEG NC C1C C2C 109.291 1.50 +HEG C1C C2C C3C 108.186 3.00 +HEG C1C C2C CMC 126.778 1.50 +HEG C3C C2C CMC 125.036 3.00 +HEG C2C C3C C4C 107.432 3.00 +HEG C2C C3C CAC 125.770 3.00 +HEG C4C C3C CAC 126.798 3.00 +HEG CHD C4C NC 121.757 3.00 +HEG CHD C4C C3C 128.949 3.00 +HEG NC C4C C3C 109.294 2.29 +HEG C2C CMC HMC1 109.572 1.50 +HEG C2C CMC HMC2 109.572 1.50 +HEG C2C CMC HMC3 109.572 1.50 +HEG HMC1 CMC HMC2 109.322 1.87 +HEG HMC1 CMC HMC3 109.322 1.87 +HEG HMC2 CMC HMC3 109.322 1.87 +HEG C3C CAC CBC 127.109 3.00 +HEG C3C CAC HAC 116.019 1.61 +HEG CBC CAC HAC 116.872 2.59 +HEG CAC CBC HBC1 119.970 1.50 +HEG CAC CBC HBC2 119.970 1.50 +HEG HBC1 CBC HBC2 120.061 1.50 +HEG C1D ND C4D 105.249 3.00 +HEG CHD C1D ND 122.751 3.00 +HEG CHD C1D C2D 128.506 3.00 +HEG ND C1D C2D 108.743 1.50 +HEG C1D C2D C3D 108.632 3.00 +HEG C1D C2D CMD 126.624 1.50 +HEG C3D C2D CMD 124.744 3.00 +HEG C2D C3D C4D 108.632 3.00 +HEG C2D C3D CAD 125.990 1.50 +HEG C4D C3D CAD 125.377 3.00 +HEG CHA C4D ND 122.751 3.00 +HEG CHA C4D C3D 128.506 3.00 +HEG ND C4D C3D 108.743 1.50 +HEG C2D CMD HMD1 109.572 1.50 +HEG C2D CMD HMD2 109.572 1.50 +HEG C2D CMD HMD3 109.572 1.50 +HEG HMD1 CMD HMD2 109.322 1.87 +HEG HMD1 CMD HMD3 109.322 1.87 +HEG HMD2 CMD HMD3 109.322 1.87 +HEG C3D CAD CBD 113.932 3.00 +HEG C3D CAD HAD1 109.001 1.50 +HEG C3D CAD HAD2 109.001 1.50 +HEG CBD CAD HAD1 108.631 1.50 +HEG CBD CAD HAD2 108.631 1.50 +HEG HAD1 CAD HAD2 107.419 2.31 +HEG CAD CBD CGD 114.716 3.00 +HEG CAD CBD HBD1 108.790 1.50 +HEG CAD CBD HBD2 108.790 1.50 +HEG CGD CBD HBD1 108.586 1.50 +HEG CGD CBD HBD2 108.586 1.50 +HEG HBD1 CBD HBD2 107.505 1.50 +HEG CBD CGD O1D 117.968 3.00 +HEG CBD CGD O2D 117.968 3.00 +HEG O1D CGD O2D 124.063 1.82 +HEG NB MG NC 90.0 5.0 +HEG NB MG NA 90.0 5.0 +HEG NB MG ND 180.0 5.0 +HEG NC MG NA 180.0 5.0 +HEG NC MG ND 90.0 5.0 +HEG NA MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,150 +505,194 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEG var_1 O2D CGD CBD CAD 52.469 20.000 3 -HEG var_2 CGD CBD CAD C3D 172.383 20.000 3 -HEG var_3 CBD CAD C3D C4D 96.469 20.000 2 -HEG CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEG var_4 C3D C2D CMD HMD1 3.184 20.000 1 -HEG CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEG var_5 C2D C1D CHD C4C 168.814 20.000 1 -HEG var_6 C1D CHD C4C NC 15.412 20.000 1 -HEG CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEG var_7 C3D C4D CHA C1A -174.352 20.000 1 -HEG var_8 C4D CHA C1A C2A 167.177 20.000 1 -HEG CONST_4 C3D C4D ND MG 0.000 0.000 0 -HEG CONST_5 C4D ND C1D C2D 4.369 0.000 0 -HEG var_9 C4D ND MG NA -16.800 20.000 1 -HEG var_10 ND MG NB C4B -97.018 20.000 1 -HEG CONST_6 MG NB C1B C2B 0.000 0.000 0 -HEG CONST_7 MG NB C4B C3B 0.000 0.000 0 -HEG CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HEG var_11 C4B C3B CAB CBB 123.926 20.000 1 -HEG CONST_9 C3B CAB CBB HBB1 0.024 0.000 0 -HEG CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HEG var_12 C3B C2B CMB HMB1 -4.417 20.000 1 -HEG CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HEG var_13 C2B C1B CHB C4A 174.697 20.000 1 -HEG var_14 C1B CHB C4A NA 17.205 20.000 1 -HEG var_15 ND MG NC C4C -11.081 20.000 1 -HEG CONST_12 MG NC C1C C2C 179.379 0.000 0 -HEG CONST_13 MG NC C4C C3C -179.707 0.000 0 -HEG CONST_14 NC C4C C3C C2C 0.000 0.000 0 -HEG var_16 C4C C3C CAC CBC 147.655 20.000 1 -HEG CONST_15 C3C CAC CBC HBC1 -0.001 0.000 0 -HEG CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -HEG var_17 C3C C2C CMC HMC1 -6.022 20.000 1 -HEG CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -HEG var_18 C2C C1C CHC C4B 172.180 20.000 1 -HEG var_19 C1C CHC C4B NB 4.992 20.000 1 -HEG var_20 ND MG NA C4A -164.330 20.000 1 -HEG CONST_18 MG NA C1A C2A -178.001 0.000 0 -HEG CONST_19 MG NA C4A C3A 179.026 0.000 0 -HEG CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HEG var_21 C4A C3A CMA HMA1 -3.307 20.000 1 -HEG CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -HEG CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -HEG var_22 C3A C2A CAA CBA -106.787 20.000 2 -HEG var_23 C2A CAA CBA CGA 176.996 20.000 3 -HEG var_24 CAA CBA CGA O2A -174.473 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HEG chir_01 NB MG C1B C4B negativ -HEG chir_02 ND MG C1D C4D negativ +HEG sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HEG sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HEG sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HEG sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HEG sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEG sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HEG const_15 C2B C1B NB C4B 0.000 0.0 1 +HEG const_91 C3B C4B NB C1B 0.000 0.0 1 +HEG const_17 NB C1B C2B C3B 0.000 0.0 1 +HEG const_20 CHB C1B C2B CMB 0.000 0.0 1 +HEG const_21 C1B C2B C3B C4B 0.000 0.0 1 +HEG const_24 CMB C2B C3B CAB 0.000 0.0 1 +HEG sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +HEG const_25 C2B C3B C4B NB 0.000 0.0 1 +HEG const_28 CAB C3B C4B CHC 0.000 0.0 1 +HEG sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +HEG sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +HEG sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HEG sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HEG sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HEG sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HEG sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +HEG sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +HEG const_29 C2C C1C NC C4C 0.000 0.0 1 +HEG const_101 C3C C4C NC C1C 0.000 0.0 1 +HEG const_31 NC C1C C2C C3C 0.000 0.0 1 +HEG const_34 CHC C1C C2C CMC 0.000 0.0 1 +HEG const_35 C1C C2C C3C C4C 0.000 0.0 1 +HEG const_38 CMC C2C C3C CAC 0.000 0.0 1 +HEG sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +HEG const_39 C2C C3C C4C NC 0.000 0.0 1 +HEG const_42 CAC C3C C4C CHD 0.000 0.0 1 +HEG sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +HEG sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +HEG sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +HEG sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +HEG sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HEG sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HEG sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HEG sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HEG const_43 C2D C1D ND C4D 0.000 0.0 1 +HEG const_111 C3D C4D ND C1D 0.000 0.0 1 +HEG const_45 ND C1D C2D C3D 0.000 0.0 1 +HEG const_48 CHD C1D C2D CMD 0.000 0.0 1 +HEG const_49 C1D C2D C3D C4D 0.000 0.0 1 +HEG const_52 CMD C2D C3D CAD 0.000 0.0 1 +HEG sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +HEG const_53 C2D C3D C4D ND 0.000 0.0 1 +HEG const_56 CAD C3D C4D CHA 0.000 0.0 1 +HEG sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +HEG sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HEG sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +HEG sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HEG sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HEG sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HEG sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HEG const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HEG const_89 C3A C4A NA C1A 0.000 0.0 1 +HEG const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HEG const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HEG sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HEG const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HEG const_10 CAA C2A C3A CMA 0.000 0.0 1 +HEG const_11 C2A C3A C4A NA 0.000 0.0 1 +HEG const_14 CMA C3A C4A CHB 0.000 0.0 1 +HEG sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEG plan-1 CHA 0.020 -HEG plan-1 C1A 0.020 -HEG plan-1 C4D 0.020 -HEG plan-1 HHA 0.020 -HEG plan-2 CHB 0.020 -HEG plan-2 C4A 0.020 -HEG plan-2 C1B 0.020 -HEG plan-2 HHB 0.020 -HEG plan-3 CHC 0.020 -HEG plan-3 C4B 0.020 -HEG plan-3 C1C 0.020 -HEG plan-3 HHC 0.020 -HEG plan-4 CHD 0.020 -HEG plan-4 C4C 0.020 -HEG plan-4 C1D 0.020 -HEG plan-4 HHD 0.020 -HEG plan-5 NA 0.020 -HEG plan-5 MG 0.020 -HEG plan-5 C1A 0.020 -HEG plan-5 C4A 0.020 -HEG plan-5 C2A 0.020 -HEG plan-5 C3A 0.020 -HEG plan-5 CHA 0.020 -HEG plan-5 CAA 0.020 -HEG plan-5 CMA 0.020 -HEG plan-5 CHB 0.020 -HEG plan-5 HHA 0.020 -HEG plan-5 HHB 0.020 -HEG plan-6 CGA 0.020 -HEG plan-6 CBA 0.020 -HEG plan-6 O1A 0.020 -HEG plan-6 O2A 0.020 -HEG plan-7 C1B 0.020 -HEG plan-7 CHB 0.020 -HEG plan-7 NB 0.020 -HEG plan-7 C2B 0.020 -HEG plan-7 C3B 0.020 -HEG plan-7 C4B 0.020 -HEG plan-7 CMB 0.020 -HEG plan-7 CAB 0.020 -HEG plan-7 CHC 0.020 -HEG plan-7 HHB 0.020 -HEG plan-7 HAB 0.020 -HEG plan-7 HHC 0.020 -HEG plan-8 CAB 0.020 -HEG plan-8 C3B 0.020 -HEG plan-8 CBB 0.020 -HEG plan-8 HAB 0.020 -HEG plan-8 HBB1 0.020 -HEG plan-8 HBB2 0.020 -HEG plan-9 NC 0.020 -HEG plan-9 MG 0.020 -HEG plan-9 C1C 0.020 -HEG plan-9 C4C 0.020 -HEG plan-9 C2C 0.020 -HEG plan-9 C3C 0.020 -HEG plan-9 CHC 0.020 -HEG plan-9 CMC 0.020 -HEG plan-9 CAC 0.020 -HEG plan-9 CHD 0.020 -HEG plan-9 HHC 0.020 -HEG plan-9 HAC 0.020 -HEG plan-9 HHD 0.020 -HEG plan-10 CAC 0.020 -HEG plan-10 C3C 0.020 -HEG plan-10 CBC 0.020 -HEG plan-10 HAC 0.020 -HEG plan-10 HBC1 0.020 -HEG plan-10 HBC2 0.020 -HEG plan-11 C1D 0.020 -HEG plan-11 CHD 0.020 -HEG plan-11 ND 0.020 -HEG plan-11 C2D 0.020 -HEG plan-11 C3D 0.020 -HEG plan-11 C4D 0.020 -HEG plan-11 CMD 0.020 -HEG plan-11 CAD 0.020 -HEG plan-11 CHA 0.020 -HEG plan-11 HHD 0.020 -HEG plan-11 HHA 0.020 -HEG plan-12 CGD 0.020 -HEG plan-12 CBD 0.020 -HEG plan-12 O1D 0.020 -HEG plan-12 O2D 0.020 +HEG plan-1 C1B 0.020 +HEG plan-1 C2B 0.020 +HEG plan-1 C3B 0.020 +HEG plan-1 C4B 0.020 +HEG plan-1 CAB 0.020 +HEG plan-1 CHB 0.020 +HEG plan-1 CHC 0.020 +HEG plan-1 CMB 0.020 +HEG plan-1 NB 0.020 +HEG plan-2 C1C 0.020 +HEG plan-2 C2C 0.020 +HEG plan-2 C3C 0.020 +HEG plan-2 C4C 0.020 +HEG plan-2 CAC 0.020 +HEG plan-2 CHC 0.020 +HEG plan-2 CHD 0.020 +HEG plan-2 CMC 0.020 +HEG plan-2 NC 0.020 +HEG plan-3 C1D 0.020 +HEG plan-3 C2D 0.020 +HEG plan-3 C3D 0.020 +HEG plan-3 C4D 0.020 +HEG plan-3 CAD 0.020 +HEG plan-3 CHA 0.020 +HEG plan-3 CHD 0.020 +HEG plan-3 CMD 0.020 +HEG plan-3 ND 0.020 +HEG plan-4 C1A 0.020 +HEG plan-4 C2A 0.020 +HEG plan-4 C3A 0.020 +HEG plan-4 C4A 0.020 +HEG plan-4 CAA 0.020 +HEG plan-4 CHA 0.020 +HEG plan-4 CHB 0.020 +HEG plan-4 CMA 0.020 +HEG plan-4 NA 0.020 +HEG plan-5 C1A 0.020 +HEG plan-5 C4D 0.020 +HEG plan-5 CHA 0.020 +HEG plan-5 HHA 0.020 +HEG plan-6 C1B 0.020 +HEG plan-6 C4A 0.020 +HEG plan-6 CHB 0.020 +HEG plan-6 HHB 0.020 +HEG plan-7 C1C 0.020 +HEG plan-7 C4B 0.020 +HEG plan-7 CHC 0.020 +HEG plan-7 HHC 0.020 +HEG plan-8 C1D 0.020 +HEG plan-8 C4C 0.020 +HEG plan-8 CHD 0.020 +HEG plan-8 HHD 0.020 +HEG plan-9 CBA 0.020 +HEG plan-9 CGA 0.020 +HEG plan-9 O1A 0.020 +HEG plan-9 O2A 0.020 +HEG plan-10 C3B 0.020 +HEG plan-10 CAB 0.020 +HEG plan-10 CBB 0.020 +HEG plan-10 HAB 0.020 +HEG plan-11 CAB 0.020 +HEG plan-11 CBB 0.020 +HEG plan-11 HBB1 0.020 +HEG plan-11 HBB2 0.020 +HEG plan-12 C3C 0.020 +HEG plan-12 CAC 0.020 +HEG plan-12 CBC 0.020 +HEG plan-12 HAC 0.020 +HEG plan-13 CAC 0.020 +HEG plan-13 CBC 0.020 +HEG plan-13 HBC1 0.020 +HEG plan-13 HBC2 0.020 +HEG plan-14 CBD 0.020 +HEG plan-14 CGD 0.020 +HEG plan-14 O1D 0.020 +HEG plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEG ring-1 NB YES +HEG ring-1 C1B YES +HEG ring-1 C2B YES +HEG ring-1 C3B YES +HEG ring-1 C4B YES +HEG ring-2 NC YES +HEG ring-2 C1C YES +HEG ring-2 C2C YES +HEG ring-2 C3C YES +HEG ring-2 C4C YES +HEG ring-3 ND YES +HEG ring-3 C1D YES +HEG ring-3 C2D YES +HEG ring-3 C3D YES +HEG ring-3 C4D YES +HEG ring-4 NA YES +HEG ring-4 C1A YES +HEG ring-4 C2A YES +HEG ring-4 C3A YES +HEG ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEG acedrg 289 "dictionary generator" +HEG acedrg_database 12 "data source" +HEG rdkit 2019.09.1 "Chemoinformatics tool" +HEG servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HEG servalcat 0.4.62 'optimization tool' diff --git a/h/HEM.cif b/h/HEM.cif index e8401c16ed..3141b613ae 100644 --- a/h/HEM.cif +++ b/h/HEM.cif @@ -7,91 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEM HEM 'PROTOPORPHYRIN IX CONTAINING FE ' NON-POLYMER 73 43 . +HEM HEM "PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 72 42 . data_comp_HEM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEM O2D O OC -0.500 -6.891 2.752 -0.719 -HEM CGD C C 0.000 -6.032 2.706 0.189 -HEM O1D O OC -0.500 -6.384 2.778 1.387 -HEM CBD C CH2 0.000 -4.573 2.563 -0.160 -HEM HBD H H 0.000 -4.263 3.408 -0.775 -HEM HBDA H H 0.000 -4.422 1.636 -0.715 -HEM CAD C CH2 0.000 -3.741 2.532 1.123 -HEM HAD H H 0.000 -4.054 1.687 1.737 -HEM HADA H H 0.000 -3.894 3.459 1.677 -HEM C3D C CR5 0.000 -2.283 2.389 0.774 -HEM C2D C CR5 0.000 -1.382 3.388 0.641 -HEM CMD C CH3 0.000 -1.639 4.863 0.811 -HEM HMDB H H 0.000 -2.394 5.185 0.094 -HEM HMDA H H 0.000 -1.994 5.056 1.823 -HEM HMD H H 0.000 -0.715 5.415 0.639 -HEM C4D C CR5 0.000 -1.561 1.137 0.511 -HEM CHA C C1 0.000 -2.161 -0.125 0.490 -HEM HHA H H 0.000 -3.246 -0.186 0.563 -HEM ND N NR5 1.000 -0.276 1.431 0.298 -HEM C1D C CR5 0.000 -0.102 2.753 0.298 -HEM CHD C C1 0.000 1.075 3.460 0.018 -HEM HHD H H 0.000 1.019 4.543 -0.081 -HEM FE FE FE 0.000 1.010 0.157 -0.060 -HEM NB N NR5 1.000 2.820 -1.386 0.207 -HEM C4B C CR5 0.000 4.117 -1.079 0.139 -HEM C3B C CR5 0.000 4.874 -2.341 0.314 -HEM CAB C C1 0.000 6.339 -2.497 0.365 -HEM HAB H H 0.000 6.927 -1.863 1.011 -HEM CBB C C2 0.000 6.935 -3.419 -0.385 -HEM HBBA H H 0.000 6.359 -3.986 -1.101 -HEM HBB H H 0.000 7.994 -3.600 -0.277 -HEM C2B C CR5 0.000 3.937 -3.328 0.418 -HEM CMB C CH3 0.000 4.203 -4.798 0.613 -HEM HMBB H H 0.000 4.793 -5.175 -0.222 -HEM HMBA H H 0.000 4.752 -4.948 1.543 -HEM HMB H H 0.000 3.256 -5.336 0.660 -HEM C1B C CR5 0.000 2.664 -2.707 0.308 -HEM CHB C C1 0.000 1.458 -3.419 0.306 -HEM HHB H H 0.000 1.498 -4.508 0.311 -HEM NC N NT 0.000 2.604 1.506 -0.033 -HEM C4C C CR5 0.000 2.304 2.846 -0.139 -HEM C3C C CR5 0.000 3.510 3.536 -0.437 -HEM CAC C C1 0.000 3.649 4.981 -0.692 -HEM HAC H H 0.000 3.302 5.694 0.041 -HEM CBC C C2 0.000 4.201 5.407 -1.823 -HEM HBCA H H 0.000 4.236 6.464 -2.041 -HEM HBC H H 0.000 4.614 4.696 -2.523 -HEM C2C C CR5 0.000 4.531 2.601 -0.445 -HEM CMC C CH3 0.000 5.991 2.880 -0.697 -HEM HMCB H H 0.000 6.112 3.316 -1.688 -HEM HMCA H H 0.000 6.363 3.576 0.054 -HEM HMC H H 0.000 6.554 1.949 -0.639 -HEM C1C C CR5 0.000 3.964 1.345 -0.174 -HEM CHC C C1 0.000 4.701 0.169 -0.069 -HEM HHC H H 0.000 5.786 0.227 -0.153 -HEM NA N NT 0.000 -0.068 -1.456 0.321 -HEM C1A C CR5 0.000 -1.436 -1.305 0.380 -HEM C4A C CR5 0.000 0.216 -2.803 0.298 -HEM C3A C CR5 0.000 -1.009 -3.500 0.270 -HEM CMA C CH3 0.000 -1.175 -4.996 0.197 -HEM HMAB H H 0.000 -0.328 -5.480 0.683 -HEM HMAA H H 0.000 -2.097 -5.284 0.702 -HEM HMA H H 0.000 -1.220 -5.306 -0.847 -HEM C2A C CR5 0.000 -2.015 -2.587 0.320 -HEM CAA C CH2 0.000 -3.490 -2.893 0.314 -HEM HAA H H 0.000 -4.023 -2.122 0.871 -HEM HAAA H H 0.000 -3.662 -3.862 0.783 -HEM CBA C CH2 0.000 -3.998 -2.926 -1.129 -HEM HBA H H 0.000 -3.463 -3.697 -1.684 -HEM HBAA H H 0.000 -3.825 -1.957 -1.596 -HEM CGA C C 0.000 -5.473 -3.232 -1.136 -HEM O1A O OC -0.500 -6.080 -3.411 -0.057 -HEM O2A O OC -0.500 -6.092 -3.306 -2.221 +HEM FE FE FE FE 2.00 2.157 -20.782 36.727 +HEM CHA CHA C C1 0 2.477 -19.463 39.805 +HEM CHB CHB C C1 0 3.644 -18.071 35.350 +HEM CHC CHC C C1 0 0.993 -21.773 33.719 +HEM CHD CHD C C1 0 1.583 -23.857 38.045 +HEM C1A C1A C CR5 0 2.959 -18.640 38.772 +HEM C2A C2A C CR5 0 3.537 -17.388 38.873 +HEM C3A C3A C CR5 0 3.878 -16.997 37.607 +HEM C4A C4A C CR5 0 3.525 -18.014 36.752 +HEM CMA CMA C CH3 0 4.526 -15.685 37.243 +HEM CAA CAA C CH2 0 3.748 -16.604 40.143 +HEM CBA CBA C CH2 0 5.079 -16.884 40.835 +HEM CGA CGA C C 0 5.334 -16.044 42.083 +HEM O1A O1A O O 0 5.836 -14.910 41.934 +HEM O2A O2A O OC -1 5.026 -16.533 43.191 +HEM C1B C1B C CR5 0 2.972 -18.898 34.431 +HEM C2B C2B C CR5 0 2.824 -18.704 33.058 +HEM C3B C3B C CR5 0 2.022 -19.769 32.559 +HEM C4B C4B C CR5 0 1.743 -20.570 33.666 +HEM CMB CMB C CH3 0 3.399 -17.569 32.256 +HEM CAB CAB C C1 0 1.594 -20.086 31.168 +HEM CBB CBB C C2 0 1.413 -19.355 30.091 +HEM C1C C1C C CR5 0 0.957 -22.769 34.712 +HEM C2C C2C C CR5 0 0.544 -24.090 34.574 +HEM C3C C3C C CR5 0 0.687 -24.725 35.833 +HEM C4C C4C C CR5 0 1.259 -23.765 36.668 +HEM CMC CMC C CH3 0 -0.003 -24.741 33.332 +HEM CAC CAC C C1 0 0.362 -26.155 36.077 +HEM CBC CBC C C2 0 0.838 -27.039 36.922 +HEM C1D C1D C CR5 0 1.815 -22.847 38.998 +HEM C2D C2D C CR5 0 1.816 -22.942 40.371 +HEM C3D C3D C CR5 0 2.065 -21.693 40.870 +HEM C4D C4D C CR5 0 2.192 -20.840 39.790 +HEM CMD CMD C CH3 0 1.587 -24.176 41.205 +HEM CAD CAD C CH2 0 2.164 -21.312 42.326 +HEM CBD CBD C CH2 0 0.839 -20.893 42.959 +HEM CGD CGD C C 0 0.932 -20.522 44.436 +HEM O1D O1D O O 0 1.287 -19.360 44.727 +HEM O2D O2D O OC -1 0.648 -21.398 45.279 +HEM NA NA N NRD5 -1 2.957 -19.015 37.471 +HEM NB NB N NRD5 0 2.312 -20.017 34.806 +HEM NC NC N NRD5 -1 1.395 -22.566 35.976 +HEM ND ND N NRD5 0 2.047 -21.556 38.648 +HEM HHA HHA H H 0 2.420 -19.052 40.656 +HEM HHB HHB H H 0 4.179 -17.393 34.965 +HEM HHC HHC H H 0 0.526 -21.982 32.924 +HEM HHD HHD H H 0 1.549 -24.734 38.392 +HEM HMA HMA H H 0 4.934 -15.745 36.366 +HEM HMAA HMAA H H 0 5.215 -15.466 37.890 +HEM HMAB HMAB H H 0 3.856 -14.982 37.238 +HEM HAA HAA H H 0 3.021 -16.803 40.773 +HEM HAAA HAAA H H 0 3.688 -15.642 39.953 +HEM HBA HBA H H 0 5.809 -16.722 40.194 +HEM HBAA HBAA H H 0 5.112 -17.836 41.086 +HEM HMB HMB H H 0 3.547 -17.855 31.341 +HEM HMBA HMBA H H 0 4.247 -17.290 32.636 +HEM HMBB HMBB H H 0 2.781 -16.819 32.263 +HEM HAB HAB H H 0 1.330 -20.981 31.025 +HEM HBB HBB H H 0 1.118 -19.762 29.293 +HEM HBBA HBBA H H 0 1.586 -18.429 30.108 +HEM HMC HMC H H 0 0.273 -25.671 33.296 +HEM HMCA HMCA H H 0 0.333 -24.287 32.543 +HEM HMCB HMCB H H 0 -0.973 -24.694 33.341 +HEM HAC HAC H H 0 -0.255 -26.540 35.475 +HEM HBC HBC H H 0 0.501 -27.920 36.918 +HEM HBCA HBCA H H 0 1.508 -26.796 37.538 +HEM HMD HMD H H 0 2.271 -24.243 41.890 +HEM HMDA HMDA H H 0 1.624 -24.970 40.650 +HEM HMDB HMDB H H 0 0.715 -24.123 41.629 +HEM HAD HAD H H 0 2.803 -20.572 42.424 +HEM HADA HADA H H 0 2.535 -22.061 42.841 +HEM HBD HBD H H 0 0.194 -21.631 42.861 +HEM HBDA HBDA H H 0 0.482 -20.120 42.463 loop_ _chem_comp_tree.comp_id @@ -99,177 +101,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEM O2D n/a CGD START -HEM CGD O2D CBD . -HEM O1D CGD . . -HEM CBD CGD CAD . -HEM HBD CBD . . -HEM HBDA CBD . . -HEM CAD CBD C3D . -HEM HAD CAD . . -HEM HADA CAD . . -HEM C3D CAD C4D . -HEM C2D C3D CMD . -HEM CMD C2D HMD . -HEM HMDB CMD . . -HEM HMDA CMD . . -HEM HMD CMD . . -HEM C4D C3D ND . -HEM CHA C4D HHA . -HEM HHA CHA . . -HEM ND C4D FE . -HEM C1D ND CHD . -HEM CHD C1D HHD . -HEM HHD CHD . . -HEM FE ND NA . -HEM NB FE C1B . -HEM C4B NB C3B . -HEM C3B C4B C2B . -HEM CAB C3B CBB . -HEM HAB CAB . . -HEM CBB CAB HBB . -HEM HBBA CBB . . -HEM HBB CBB . . -HEM C2B C3B CMB . -HEM CMB C2B HMB . -HEM HMBB CMB . . -HEM HMBA CMB . . -HEM HMB CMB . . -HEM C1B NB CHB . -HEM CHB C1B HHB . -HEM HHB CHB . . -HEM NC FE C1C . -HEM C4C NC C3C . -HEM C3C C4C C2C . -HEM CAC C3C CBC . -HEM HAC CAC . . -HEM CBC CAC HBC . -HEM HBCA CBC . . -HEM HBC CBC . . -HEM C2C C3C CMC . -HEM CMC C2C HMC . -HEM HMCB CMC . . -HEM HMCA CMC . . -HEM HMC CMC . . -HEM C1C NC CHC . -HEM CHC C1C HHC . -HEM HHC CHC . . -HEM NA FE C4A . -HEM C1A NA . . -HEM C4A NA C3A . -HEM C3A C4A C2A . -HEM CMA C3A HMA . -HEM HMAB CMA . . -HEM HMAA CMA . . -HEM HMA CMA . . -HEM C2A C3A CAA . -HEM CAA C2A CBA . -HEM HAA CAA . . -HEM HAAA CAA . . -HEM CBA CAA CGA . -HEM HBA CBA . . -HEM HBAA CBA . . -HEM CGA CBA O2A . -HEM O1A CGA . . -HEM O2A CGA . END -HEM CHA C1A . ADD -HEM CHB C4A . ADD -HEM CHC C4B . ADD -HEM CHD C4C . ADD -HEM C1A C2A . ADD -HEM C1B C2B . ADD -HEM C1C C2C . ADD -HEM C1D C2D . ADD +HEM O2D n/a CGD START +HEM CGD O2D CBD . +HEM O1D CGD . . +HEM CBD CGD CAD . +HEM HBD CBD . . +HEM HBDA CBD . . +HEM CAD CBD C3D . +HEM HAD CAD . . +HEM HADA CAD . . +HEM C3D CAD C4D . +HEM C2D C3D CMD . +HEM CMD C2D HMD . +HEM HMDB CMD . . +HEM HMDA CMD . . +HEM HMD CMD . . +HEM C4D C3D ND . +HEM CHA C4D HHA . +HEM HHA CHA . . +HEM ND C4D FE . +HEM C1D ND CHD . +HEM CHD C1D HHD . +HEM HHD CHD . . +HEM FE ND NA . +HEM NB FE C1B . +HEM C4B NB C3B . +HEM C3B C4B C2B . +HEM CAB C3B CBB . +HEM HAB CAB . . +HEM CBB CAB HBB . +HEM HBBA CBB . . +HEM HBB CBB . . +HEM C2B C3B CMB . +HEM CMB C2B HMB . +HEM HMBB CMB . . +HEM HMBA CMB . . +HEM HMB CMB . . +HEM C1B NB CHB . +HEM CHB C1B HHB . +HEM HHB CHB . . +HEM NC FE C1C . +HEM C4C NC C3C . +HEM C3C C4C C2C . +HEM CAC C3C CBC . +HEM HAC CAC . . +HEM CBC CAC HBC . +HEM HBCA CBC . . +HEM HBC CBC . . +HEM C2C C3C CMC . +HEM CMC C2C HMC . +HEM HMCB CMC . . +HEM HMCA CMC . . +HEM HMC CMC . . +HEM C1C NC CHC . +HEM CHC C1C HHC . +HEM HHC CHC . . +HEM NA FE C4A . +HEM C1A NA . . +HEM C4A NA C3A . +HEM C3A C4A C2A . +HEM CMA C3A HMA . +HEM HMAB CMA . . +HEM HMAA CMA . . +HEM HMA CMA . . +HEM C2A C3A CAA . +HEM CAA C2A CBA . +HEM HAA CAA . . +HEM HAAA CAA . . +HEM CBA CAA CGA . +HEM HBA CBA . . +HEM HBAA CBA . . +HEM CGA CBA O2A . +HEM O1A CGA . . +HEM O2A CGA . END +HEM CHA C1A . ADD +HEM CHB C4A . ADD +HEM CHC C4B . ADD +HEM CHD C4C . ADD +HEM C1A C2A . ADD +HEM C1B C2B . ADD +HEM C1C C2C . ADD +HEM C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEM CHA C(C[5a]C[5a]N[5a])2(H) +HEM CHB C(C[5a]C[5a]N[5a])2(H) +HEM CHC C(C[5a]C[5a]N[5a])2(H) +HEM CHD C(C[5a]C[5a]N[5a])2(H) +HEM C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEM C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEM C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM CMA C(C[5a]C[5a]2)(H)3 +HEM CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEM CBA C(CC[5a]HH)(COO)(H)2 +HEM CGA C(CCHH)(O)2 +HEM O1A O(CCO) +HEM O2A O(CCO) +HEM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM CMB C(C[5a]C[5a]2)(H)3 +HEM CAB C(C[5a]C[5a]2)(CHH)(H) +HEM CBB C(CC[5a]H)(H)2 +HEM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM CMC C(C[5a]C[5a]2)(H)3 +HEM CAC C(C[5a]C[5a]2)(CHH)(H) +HEM CBC C(CC[5a]H)(H)2 +HEM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEM CMD C(C[5a]C[5a]2)(H)3 +HEM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEM CBD C(CC[5a]HH)(COO)(H)2 +HEM CGD C(CCHH)(O)2 +HEM O1D O(CCO) +HEM O2D O(CCO) +HEM NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEM NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEM HHA H(CC[5a]2) +HEM HHB H(CC[5a]2) +HEM HHC H(CC[5a]2) +HEM HHD H(CC[5a]2) +HEM HMA H(CC[5a]HH) +HEM HMAA H(CC[5a]HH) +HEM HMAB H(CC[5a]HH) +HEM HAA H(CC[5a]CH) +HEM HAAA H(CC[5a]CH) +HEM HBA H(CCCH) +HEM HBAA H(CCCH) +HEM HMB H(CC[5a]HH) +HEM HMBA H(CC[5a]HH) +HEM HMBB H(CC[5a]HH) +HEM HAB H(CC[5a]C) +HEM HBB H(CCH) +HEM HBBA H(CCH) +HEM HMC H(CC[5a]HH) +HEM HMCA H(CC[5a]HH) +HEM HMCB H(CC[5a]HH) +HEM HAC H(CC[5a]C) +HEM HBC H(CCH) +HEM HBCA H(CCH) +HEM HMD H(CC[5a]HH) +HEM HMDA H(CC[5a]HH) +HEM HMDB H(CC[5a]HH) +HEM HAD H(CC[5a]CH) +HEM HADA H(CC[5a]CH) +HEM HBD H(CCCH) +HEM HBDA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEM CHA C1A single 1.389 0.020 1.389 0.020 -HEM CHA C4D double 1.398 0.020 1.398 0.020 -HEM HHA CHA single 1.082 0.013 0.975 0.010 -HEM CHB C4A single 1.386 0.020 1.386 0.020 -HEM CHB C1B double 1.400 0.020 1.400 0.020 -HEM HHB CHB single 1.082 0.013 0.975 0.010 -HEM CHC C4B single 1.393 0.020 1.393 0.020 -HEM CHC C1C double 1.392 0.020 1.392 0.020 -HEM HHC CHC single 1.082 0.013 0.975 0.010 -HEM CHD C4C double 1.383 0.020 1.383 0.020 -HEM CHD C1D single 1.401 0.020 1.401 0.020 -HEM HHD CHD single 1.082 0.013 0.975 0.010 -HEM C1A C2A double 1.408 0.020 1.408 0.020 -HEM C1A NA single 1.378 0.020 1.378 0.020 -HEM C2A C3A single 1.359 0.020 1.359 0.020 -HEM CAA C2A single 1.506 0.020 1.506 0.020 -HEM C3A C4A double 1.410 0.020 1.410 0.020 -HEM CMA C3A single 1.507 0.020 1.507 0.020 -HEM C4A NA single 1.377 0.020 1.377 0.020 -HEM HMA CMA single 1.089 0.010 0.989 0.005 -HEM HMAA CMA single 1.089 0.010 0.989 0.005 -HEM HMAB CMA single 1.089 0.010 0.989 0.005 -HEM CBA CAA single 1.530 0.020 1.530 0.020 -HEM HAA CAA single 1.089 0.010 0.989 0.005 -HEM HAAA CAA single 1.089 0.010 0.989 0.005 -HEM CGA CBA single 1.506 0.020 1.506 0.020 -HEM HBA CBA single 1.089 0.010 0.989 0.005 -HEM HBAA CBA single 1.089 0.010 0.989 0.005 -HEM O1A CGA deloc 1.251 0.020 1.251 0.020 -HEM O2A CGA deloc 1.251 0.020 1.251 0.020 -HEM C1B C2B single 1.421 0.020 1.421 0.020 -HEM C1B NB single 1.334 0.020 1.334 0.020 -HEM C2B C3B double 1.365 0.020 1.365 0.020 -HEM CMB C2B single 1.507 0.020 1.507 0.020 -HEM C3B C4B single 1.482 0.020 1.482 0.020 -HEM CAB C3B single 1.474 0.020 1.474 0.020 -HEM C4B NB double 1.335 0.020 1.335 0.020 -HEM HMB CMB single 1.089 0.010 0.989 0.005 -HEM HMBA CMB single 1.089 0.010 0.989 0.005 -HEM HMBB CMB single 1.089 0.010 0.989 0.005 -HEM CBB CAB double 1.330 0.020 1.330 0.020 -HEM HAB CAB single 1.082 0.013 0.975 0.010 -HEM HBB CBB single 1.082 0.013 0.975 0.010 -HEM HBBA CBB single 1.082 0.013 0.975 0.010 -HEM C1C C2C single 1.404 0.020 1.404 0.020 -HEM C1C NC single 1.377 0.020 1.377 0.020 -HEM C2C C3C double 1.384 0.020 1.384 0.020 -HEM CMC C2C single 1.508 0.020 1.508 0.020 -HEM C3C C4C single 1.421 0.020 1.421 0.020 -HEM CAC C3C single 1.474 0.020 1.474 0.020 -HEM C4C NC single 1.377 0.020 1.377 0.020 -HEM HMC CMC single 1.089 0.010 0.989 0.005 -HEM HMCA CMC single 1.089 0.010 0.989 0.005 -HEM HMCB CMC single 1.089 0.010 0.989 0.005 -HEM CBC CAC double 1.329 0.020 1.329 0.020 -HEM HAC CAC single 1.082 0.013 0.975 0.010 -HEM HBC CBC single 1.082 0.013 0.975 0.010 -HEM HBCA CBC single 1.082 0.013 0.975 0.010 -HEM C1D C2D single 1.469 0.020 1.469 0.020 -HEM C1D ND double 1.333 0.020 1.333 0.020 -HEM C2D C3D double 1.352 0.020 1.352 0.020 -HEM CMD C2D single 1.507 0.020 1.507 0.020 -HEM C4D C3D single 1.469 0.020 1.469 0.020 -HEM C3D CAD single 1.506 0.020 1.506 0.020 -HEM ND C4D single 1.335 0.020 1.335 0.020 -HEM HMD CMD single 1.089 0.010 0.989 0.005 -HEM HMDA CMD single 1.089 0.010 0.989 0.005 -HEM HMDB CMD single 1.089 0.010 0.989 0.005 -HEM CAD CBD single 1.529 0.020 1.529 0.020 -HEM HAD CAD single 1.089 0.010 0.989 0.005 -HEM HADA CAD single 1.089 0.010 0.989 0.005 -HEM CBD CGD single 1.507 0.020 1.507 0.020 -HEM HBD CBD single 1.089 0.010 0.989 0.005 -HEM HBDA CBD single 1.089 0.010 0.989 0.005 -HEM O1D CGD deloc 1.251 0.020 1.251 0.020 -HEM CGD O2D deloc 1.251 0.020 1.251 0.020 -HEM NA FE single 1.977 0.020 1.977 0.020 -HEM NB FE single 2.093 0.020 2.093 0.020 -HEM NC FE single 2.088 0.020 2.088 0.020 -HEM FE ND single 1.845 0.020 1.845 0.020 +HEM FE NA SING n 2.04 0.09 2.04 0.09 +HEM FE NB SING n 2.04 0.09 2.04 0.09 +HEM FE NC SING n 2.04 0.09 2.04 0.09 +HEM FE ND SING n 2.04 0.09 2.04 0.09 +HEM CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEM CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEM CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEM CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEM CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEM CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEM CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEM CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEM C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEM C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HEM C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEM C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEM C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEM C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEM C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HEM CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEM CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEM CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEM CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEM C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HEM C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +HEM C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HEM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HEM C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HEM C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HEM C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +HEM CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HEM C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEM C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +HEM C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEM C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEM C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEM C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEM C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +HEM CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEM C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEM C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +HEM C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEM C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEM C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEM C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEM C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +HEM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEM CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEM CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEM CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEM CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEM CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEM CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEM CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEM CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +HEM CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +HEM CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +HEM CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +HEM CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HEM CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +HEM CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +HEM CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEM CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +HEM CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +HEM CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 +HEM CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +HEM CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +HEM CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +HEM CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +358,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEM O2D CGD O1D 119.993 3.000 -HEM O2D CGD CBD 120.034 3.000 -HEM O1D CGD CBD 119.974 3.000 -HEM CGD CBD HBD 109.465 3.000 -HEM CGD CBD HBDA 109.466 3.000 -HEM CGD CBD CAD 109.531 3.000 -HEM HBD CBD HBDA 109.417 3.000 -HEM HBD CBD CAD 109.492 3.000 -HEM HBDA CBD CAD 109.456 3.000 -HEM CBD CAD HAD 109.492 3.000 -HEM CBD CAD HADA 109.456 3.000 -HEM CBD CAD C3D 109.522 3.000 -HEM HAD CAD HADA 109.417 3.000 -HEM HAD CAD C3D 109.466 3.000 -HEM HADA CAD C3D 109.473 3.000 -HEM CAD C3D C2D 126.719 3.000 -HEM CAD C3D C4D 126.744 3.000 -HEM C2D C3D C4D 106.537 3.000 -HEM C3D C2D CMD 126.770 3.000 -HEM C3D C2D C1D 106.510 3.000 -HEM CMD C2D C1D 126.720 3.000 -HEM C2D CMD HMDB 109.432 3.000 -HEM C2D CMD HMDA 109.459 3.000 -HEM C2D CMD HMD 109.472 3.000 -HEM HMDB CMD HMDA 109.488 3.000 -HEM HMDB CMD HMD 109.476 3.000 -HEM HMDA CMD HMD 109.501 3.000 -HEM C3D C4D CHA 124.146 3.000 -HEM C3D C4D ND 108.293 3.000 -HEM CHA C4D ND 127.559 3.000 -HEM C4D CHA HHA 118.600 3.000 -HEM C4D CHA C1A 122.965 3.000 -HEM HHA CHA C1A 118.434 3.000 -HEM C4D ND C1D 110.113 3.000 -HEM C4D ND FE 123.339 3.000 -HEM C1D ND FE 126.410 3.000 -HEM ND C1D CHD 127.577 3.000 -HEM ND C1D C2D 108.347 3.000 -HEM CHD C1D C2D 124.075 3.000 -HEM C1D CHD HHD 118.440 3.000 -HEM C1D CHD C4C 123.038 3.000 -HEM HHD CHD C4C 118.522 3.000 -HEM ND FE NB 180.000 3.000 -HEM ND FE NC 90.000 3.000 -HEM ND FE NA 90.000 3.000 -HEM NB FE NC 90.000 3.000 -HEM NB FE NA 90.000 3.000 -HEM NC FE NA 180.000 3.000 -HEM FE NB C4B 125.519 3.000 -HEM FE NB C1B 123.947 3.000 -HEM C4B NB C1B 110.200 3.000 -HEM NB C4B C3B 107.128 3.000 -HEM NB C4B CHC 128.383 3.000 -HEM C3B C4B CHC 124.486 3.000 -HEM C4B C3B CAB 127.000 3.000 -HEM C4B C3B C2B 105.910 3.000 -HEM CAB C3B C2B 127.090 3.000 -HEM C3B CAB HAB 119.995 3.000 -HEM C3B CAB CBB 119.956 3.000 -HEM HAB CAB CBB 120.048 3.000 -HEM CAB CBB HBBA 120.022 3.000 -HEM CAB CBB HBB 119.964 3.000 -HEM HBBA CBB HBB 120.014 3.000 -HEM C3B C2B CMB 126.459 3.000 -HEM C3B C2B C1B 107.047 3.000 -HEM CMB C2B C1B 126.495 3.000 -HEM C2B CMB HMBB 109.484 3.000 -HEM C2B CMB HMBA 109.511 3.000 -HEM C2B CMB HMB 109.496 3.000 -HEM HMBB CMB HMBA 109.436 3.000 -HEM HMBB CMB HMB 109.435 3.000 -HEM HMBA CMB HMB 109.467 3.000 -HEM NB C1B CHB 127.159 3.000 -HEM NB C1B C2B 109.508 3.000 -HEM CHB C1B C2B 123.333 3.000 -HEM C1B CHB HHB 118.453 3.000 -HEM C1B CHB C4A 123.063 3.000 -HEM HHB CHB C4A 118.484 3.000 -HEM FE NC C4C 117.466 3.000 -HEM FE NC C1C 132.619 3.000 -HEM C4C NC C1C 108.728 3.000 -HEM NC C4C C3C 107.680 3.000 -HEM NC C4C CHD 128.089 3.000 -HEM C3C C4C CHD 124.229 3.000 -HEM C4C C3C CAC 126.325 3.000 -HEM C4C C3C C2C 107.407 3.000 -HEM CAC C3C C2C 126.268 3.000 -HEM C3C CAC HAC 119.957 3.000 -HEM C3C CAC CBC 120.052 3.000 -HEM HAC CAC CBC 119.991 3.000 -HEM CAC CBC HBCA 120.012 3.000 -HEM CAC CBC HBC 119.973 3.000 -HEM HBCA CBC HBC 120.015 3.000 -HEM C3C C2C CMC 126.168 3.000 -HEM C3C C2C C1C 107.766 3.000 -HEM CMC C2C C1C 126.066 3.000 -HEM C2C CMC HMCB 109.464 3.000 -HEM C2C CMC HMCA 109.380 3.000 -HEM C2C CMC HMC 109.474 3.000 -HEM HMCB CMC HMCA 109.450 3.000 -HEM HMCB CMC HMC 109.560 3.000 -HEM HMCA CMC HMC 109.500 3.000 -HEM NC C1C CHC 127.891 3.000 -HEM NC C1C C2C 108.300 3.000 -HEM CHC C1C C2C 123.808 3.000 -HEM C1C CHC HHC 118.347 3.000 -HEM C1C CHC C4B 123.097 3.000 -HEM HHC CHC C4B 118.556 3.000 -HEM FE NA C1A 117.405 3.000 -HEM FE NA C4A 133.038 3.000 -HEM C1A NA C4A 108.228 3.000 -HEM NA C1A CHA 127.931 3.000 -HEM NA C1A C2A 107.863 3.000 -HEM CHA C1A C2A 124.204 3.000 -HEM NA C4A C3A 107.747 3.000 -HEM NA C4A CHB 128.272 3.000 -HEM C3A C4A CHB 123.980 3.000 -HEM C4A C3A CMA 125.982 3.000 -HEM C4A C3A C2A 108.075 3.000 -HEM CMA C3A C2A 125.943 3.000 -HEM C3A CMA HMAB 109.504 3.000 -HEM C3A CMA HMAA 109.490 3.000 -HEM C3A CMA HMA 109.468 3.000 -HEM HMAB CMA HMAA 109.448 3.000 -HEM HMAB CMA HMA 109.472 3.000 -HEM HMAA CMA HMA 109.444 3.000 -HEM C3A C2A CAA 126.015 3.000 -HEM C3A C2A C1A 107.985 3.000 -HEM CAA C2A C1A 126.000 3.000 -HEM C2A CAA HAA 109.478 3.000 -HEM C2A CAA HAAA 109.490 3.000 -HEM C2A CAA CBA 109.463 3.000 -HEM HAA CAA HAAA 109.490 3.000 -HEM HAA CAA CBA 109.476 3.000 -HEM HAAA CAA CBA 109.430 3.000 -HEM CAA CBA HBA 109.437 3.000 -HEM CAA CBA HBAA 109.442 3.000 -HEM CAA CBA CGA 109.501 3.000 -HEM HBA CBA HBAA 109.446 3.000 -HEM HBA CBA CGA 109.508 3.000 -HEM HBAA CBA CGA 109.494 3.000 -HEM CBA CGA O1A 120.005 3.000 -HEM CBA CGA O2A 120.021 3.000 -HEM O1A CGA O2A 119.973 3.000 +HEM C1A CHA C4D 124.237 3.00 +HEM C1A CHA HHA 117.882 3.00 +HEM C4D CHA HHA 117.882 3.00 +HEM C4A CHB C1B 124.237 3.00 +HEM C4A CHB HHB 117.882 3.00 +HEM C1B CHB HHB 117.882 3.00 +HEM C4B CHC C1C 124.237 3.00 +HEM C4B CHC HHC 117.882 3.00 +HEM C1C CHC HHC 117.882 3.00 +HEM C4C CHD C1D 124.237 3.00 +HEM C4C CHD HHD 117.882 3.00 +HEM C1D CHD HHD 117.882 3.00 +HEM CHA C1A C2A 128.506 3.00 +HEM CHA C1A NA 122.751 3.00 +HEM C2A C1A NA 108.743 1.50 +HEM C1A C2A C3A 108.632 3.00 +HEM C1A C2A CAA 125.377 3.00 +HEM C3A C2A CAA 125.990 1.50 +HEM C2A C3A C4A 108.632 3.00 +HEM C2A C3A CMA 124.744 3.00 +HEM C4A C3A CMA 126.624 1.50 +HEM CHB C4A C3A 128.506 3.00 +HEM CHB C4A NA 122.751 3.00 +HEM C3A C4A NA 108.743 1.50 +HEM C3A CMA HMA 109.572 1.50 +HEM C3A CMA HMAA 109.572 1.50 +HEM C3A CMA HMAB 109.572 1.50 +HEM HMA CMA HMAA 109.322 1.87 +HEM HMA CMA HMAB 109.322 1.87 +HEM HMAA CMA HMAB 109.322 1.87 +HEM C2A CAA CBA 113.932 3.00 +HEM C2A CAA HAA 109.001 1.50 +HEM C2A CAA HAAA 109.001 1.50 +HEM CBA CAA HAA 108.631 1.50 +HEM CBA CAA HAAA 108.631 1.50 +HEM HAA CAA HAAA 107.419 2.31 +HEM CAA CBA CGA 114.716 3.00 +HEM CAA CBA HBA 108.790 1.50 +HEM CAA CBA HBAA 108.790 1.50 +HEM CGA CBA HBA 108.586 1.50 +HEM CGA CBA HBAA 108.586 1.50 +HEM HBA CBA HBAA 107.505 1.50 +HEM CBA CGA O1A 117.968 3.00 +HEM CBA CGA O2A 117.968 3.00 +HEM O1A CGA O2A 124.063 1.82 +HEM CHB C1B C2B 128.232 3.00 +HEM CHB C1B NB 122.477 3.00 +HEM C2B C1B NB 109.291 1.50 +HEM C1B C2B C3B 108.186 3.00 +HEM C1B C2B CMB 126.778 1.50 +HEM C3B C2B CMB 125.036 3.00 +HEM C2B C3B C4B 107.432 3.00 +HEM C2B C3B CAB 125.770 3.00 +HEM C4B C3B CAB 126.798 3.00 +HEM CHC C4B C3B 128.949 3.00 +HEM CHC C4B NB 121.757 3.00 +HEM C3B C4B NB 109.294 2.29 +HEM C2B CMB HMB 109.572 1.50 +HEM C2B CMB HMBA 109.572 1.50 +HEM C2B CMB HMBB 109.572 1.50 +HEM HMB CMB HMBA 109.322 1.87 +HEM HMB CMB HMBB 109.322 1.87 +HEM HMBA CMB HMBB 109.322 1.87 +HEM C3B CAB CBB 127.109 3.00 +HEM C3B CAB HAB 116.019 1.61 +HEM CBB CAB HAB 116.872 2.59 +HEM CAB CBB HBB 119.970 1.50 +HEM CAB CBB HBBA 119.970 1.50 +HEM HBB CBB HBBA 120.061 1.50 +HEM CHC C1C C2C 128.232 3.00 +HEM CHC C1C NC 122.477 3.00 +HEM C2C C1C NC 109.291 1.50 +HEM C1C C2C C3C 108.186 3.00 +HEM C1C C2C CMC 126.778 1.50 +HEM C3C C2C CMC 125.036 3.00 +HEM C2C C3C C4C 107.432 3.00 +HEM C2C C3C CAC 125.770 3.00 +HEM C4C C3C CAC 126.798 3.00 +HEM CHD C4C C3C 128.949 3.00 +HEM CHD C4C NC 121.757 3.00 +HEM C3C C4C NC 109.294 2.29 +HEM C2C CMC HMC 109.572 1.50 +HEM C2C CMC HMCA 109.572 1.50 +HEM C2C CMC HMCB 109.572 1.50 +HEM HMC CMC HMCA 109.322 1.87 +HEM HMC CMC HMCB 109.322 1.87 +HEM HMCA CMC HMCB 109.322 1.87 +HEM C3C CAC CBC 127.109 3.00 +HEM C3C CAC HAC 116.019 1.61 +HEM CBC CAC HAC 116.872 2.59 +HEM CAC CBC HBC 119.970 1.50 +HEM CAC CBC HBCA 119.970 1.50 +HEM HBC CBC HBCA 120.061 1.50 +HEM CHD C1D C2D 128.506 3.00 +HEM CHD C1D ND 122.751 3.00 +HEM C2D C1D ND 108.743 1.50 +HEM C1D C2D C3D 108.632 3.00 +HEM C1D C2D CMD 126.624 1.50 +HEM C3D C2D CMD 124.744 3.00 +HEM C2D C3D C4D 108.632 3.00 +HEM C2D C3D CAD 125.990 1.50 +HEM C4D C3D CAD 125.377 3.00 +HEM CHA C4D C3D 128.506 3.00 +HEM CHA C4D ND 122.751 3.00 +HEM C3D C4D ND 108.743 1.50 +HEM C2D CMD HMD 109.572 1.50 +HEM C2D CMD HMDA 109.572 1.50 +HEM C2D CMD HMDB 109.572 1.50 +HEM HMD CMD HMDA 109.322 1.87 +HEM HMD CMD HMDB 109.322 1.87 +HEM HMDA CMD HMDB 109.322 1.87 +HEM C3D CAD CBD 113.932 3.00 +HEM C3D CAD HAD 109.001 1.50 +HEM C3D CAD HADA 109.001 1.50 +HEM CBD CAD HAD 108.631 1.50 +HEM CBD CAD HADA 108.631 1.50 +HEM HAD CAD HADA 107.419 2.31 +HEM CAD CBD CGD 114.716 3.00 +HEM CAD CBD HBD 108.790 1.50 +HEM CAD CBD HBDA 108.790 1.50 +HEM CGD CBD HBD 108.586 1.50 +HEM CGD CBD HBDA 108.586 1.50 +HEM HBD CBD HBDA 107.505 1.50 +HEM CBD CGD O1D 117.968 3.00 +HEM CBD CGD O2D 117.968 3.00 +HEM O1D CGD O2D 124.063 1.82 +HEM C1A NA C4A 105.249 3.00 +HEM C1B NB C4B 105.796 3.00 +HEM C1C NC C4C 105.796 3.00 +HEM C1D ND C4D 105.249 3.00 +HEM NA FE ND 90.0 5.0 +HEM NA FE NB 90.0 5.0 +HEM NA FE NC 180.0 5.0 +HEM ND FE NB 180.0 5.0 +HEM ND FE NC 90.0 5.0 +HEM NB FE NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,154 +505,194 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEM var_1 O2D CGD CBD CAD -179.966 20.000 3 -HEM var_2 CGD CBD CAD C3D 179.972 20.000 3 -HEM var_3 CBD CAD C3D C4D -85.027 20.000 2 -HEM CONST_1 CAD C3D C2D CMD -0.082 0.000 0 -HEM var_4 C3D C2D CMD HMD 180.000 20.000 3 -HEM CONST_2 CAD C3D C4D ND -177.254 0.000 0 -HEM var_5 C3D C4D CHA C1A -172.958 20.000 3 -HEM var_6 C4D CHA C1A NA 2.348 20.000 3 -HEM CONST_3 C3D C4D ND FE 179.499 0.000 0 -HEM CONST_4 C4D ND C1D CHD -175.177 0.000 0 -HEM CONST_5 ND C1D C2D C3D -2.596 0.000 0 -HEM var_7 ND C1D CHD C4C -8.707 20.000 3 -HEM var_8 C1D CHD C4C NC -1.304 20.000 3 -HEM var_9 C4D ND FE NA -9.463 20.000 3 -HEM var_10 ND FE NB C1B 102.711 20.000 3 -HEM CONST_6 FE NB C4B C3B -178.015 0.000 0 -HEM CONST_7 NB C4B C3B C2B 2.553 0.000 0 -HEM var_11 C4B C3B CAB CBB -130.825 20.000 3 -HEM CONST_8 C3B CAB CBB HBB -173.983 0.000 0 -HEM CONST_9 C4B C3B C2B CMB -179.794 0.000 0 -HEM var_12 C3B C2B CMB HMB 179.952 20.000 3 -HEM CONST_10 FE NB C1B CHB -1.402 0.000 0 -HEM CONST_11 NB C1B C2B C3B -2.914 0.000 0 -HEM var_13 NB C1B CHB C4A -5.172 20.000 3 -HEM var_14 C1B CHB C4A NA -1.598 20.000 3 -HEM var_15 ND FE NC C1C 177.399 20.000 3 -HEM CONST_12 FE NC C4C C3C -165.550 0.000 0 -HEM CONST_13 NC C4C C3C C2C -2.684 0.000 0 -HEM var_16 C4C C3C CAC CBC -124.017 20.000 3 -HEM CONST_14 C3C CAC CBC HBC -4.518 0.000 0 -HEM CONST_15 C4C C3C C2C CMC -179.113 0.000 0 -HEM var_17 C3C C2C CMC HMC 179.972 20.000 3 -HEM var_18 FE NC C1C CHC -16.604 20.000 3 -HEM CONST_16 NC C1C C2C C3C 1.394 0.000 0 -HEM var_19 NC C1C CHC C4B 3.463 20.000 3 -HEM var_20 C1C CHC C4B NB 3.506 20.000 3 -HEM var_21 ND FE NA C4A -178.700 20.000 3 -HEM var_22 FE NA C1A CHA -15.092 20.000 3 -HEM CONST_17 NA C1A C2A C3A 1.946 0.000 0 -HEM CONST_18 FE NA C4A C3A -162.893 0.000 0 -HEM CONST_19 NA C4A C3A C2A -1.949 0.000 0 -HEM var_23 C4A C3A CMA HMA -89.978 20.000 3 -HEM CONST_20 C4A C3A C2A CAA -179.929 0.000 0 -HEM var_24 C3A C2A CAA CBA -90.044 20.000 2 -HEM var_25 C2A CAA CBA CGA 180.000 20.000 3 -HEM var_26 CAA CBA CGA O2A 179.980 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HEM chir_03 FE . . NB cross5 NA ND . . . +HEM sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HEM sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HEM sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HEM sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HEM sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HEM const_15 NB C1B C2B C3B 0.000 0.0 1 +HEM const_18 CHB C1B C2B CMB 0.000 0.0 1 +HEM const_91 C2B C1B NB C4B 0.000 0.0 1 +HEM const_19 C1B C2B C3B C4B 0.000 0.0 1 +HEM const_22 CMB C2B C3B CAB 0.000 0.0 1 +HEM sp2_sp3_19 C1B C2B CMB HMB 150.000 20.0 6 +HEM const_23 C2B C3B C4B NB 0.000 0.0 1 +HEM const_26 CAB C3B C4B CHC 0.000 0.0 1 +HEM sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +HEM sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +HEM const_27 C3B C4B NB C1B 0.000 0.0 1 +HEM sp2_sp2_97 C3B CAB CBB HBB 180.000 5.0 2 +HEM sp2_sp2_100 HAB CAB CBB HBBA 180.000 5.0 2 +HEM sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HEM sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HEM sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HEM sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HEM const_29 NC C1C C2C C3C 0.000 0.0 1 +HEM const_32 CHC C1C C2C CMC 0.000 0.0 1 +HEM const_101 C2C C1C NC C4C 0.000 0.0 1 +HEM const_33 C1C C2C C3C C4C 0.000 0.0 1 +HEM const_36 CMC C2C C3C CAC 0.000 0.0 1 +HEM sp2_sp3_25 C1C C2C CMC HMC 150.000 20.0 6 +HEM const_37 C2C C3C C4C NC 0.000 0.0 1 +HEM const_40 CAC C3C C4C CHD 0.000 0.0 1 +HEM sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +HEM sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +HEM const_41 C3C C4C NC C1C 0.000 0.0 1 +HEM sp2_sp2_107 C3C CAC CBC HBC 180.000 5.0 2 +HEM sp2_sp2_110 HAC CAC CBC HBCA 180.000 5.0 2 +HEM const_43 ND C1D C2D C3D 0.000 0.0 1 +HEM const_46 CHD C1D C2D CMD 0.000 0.0 1 +HEM const_111 C2D C1D ND C4D 0.000 0.0 1 +HEM const_47 C1D C2D C3D C4D 0.000 0.0 1 +HEM const_50 CMD C2D C3D CAD 0.000 0.0 1 +HEM sp2_sp3_31 C1D C2D CMD HMD 150.000 20.0 6 +HEM sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HEM sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HEM sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HEM sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HEM const_51 C2D C3D C4D ND 0.000 0.0 1 +HEM const_54 CAD C3D C4D CHA 0.000 0.0 1 +HEM sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +HEM const_55 C3D C4D ND C1D 0.000 0.0 1 +HEM sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HEM sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +HEM sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HEM sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HEM sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HEM sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HEM const_89 C2A C1A NA C4A 0.000 0.0 1 +HEM const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +HEM const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +HEM const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +HEM const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +HEM sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HEM const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +HEM const_12 CMA C3A C4A CHB 0.000 0.0 1 +HEM sp2_sp3_7 C2A C3A CMA HMA 150.000 20.0 6 +HEM const_13 C3A C4A NA C1A 0.000 0.0 1 +HEM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEM plan-1 CHA 0.020 -HEM plan-1 C1A 0.020 -HEM plan-1 C4D 0.020 -HEM plan-1 HHA 0.020 -HEM plan-2 CHB 0.020 -HEM plan-2 C4A 0.020 -HEM plan-2 C1B 0.020 -HEM plan-2 HHB 0.020 -HEM plan-3 CHC 0.020 -HEM plan-3 C4B 0.020 -HEM plan-3 C1C 0.020 -HEM plan-3 HHC 0.020 -HEM plan-4 CHD 0.020 -HEM plan-4 C4C 0.020 -HEM plan-4 C1D 0.020 -HEM plan-4 HHD 0.020 -HEM plan-5 C1A 0.020 -HEM plan-5 CHA 0.020 -HEM plan-5 C2A 0.020 -HEM plan-5 NA 0.020 -HEM plan-5 C3A 0.020 -HEM plan-5 C4A 0.020 -HEM plan-5 CAA 0.020 -HEM plan-5 CMA 0.020 -HEM plan-5 CHB 0.020 -HEM plan-5 HHA 0.020 -HEM plan-5 HHB 0.020 -HEM plan-6 CGA 0.020 -HEM plan-6 CBA 0.020 -HEM plan-6 O1A 0.020 -HEM plan-6 O2A 0.020 -HEM plan-7 C1B 0.020 -HEM plan-7 CHB 0.020 -HEM plan-7 C2B 0.020 -HEM plan-7 NB 0.020 -HEM plan-7 C3B 0.020 -HEM plan-7 C4B 0.020 -HEM plan-7 CMB 0.020 -HEM plan-7 CAB 0.020 -HEM plan-7 CHC 0.020 -HEM plan-7 FE 0.020 -HEM plan-7 HHB 0.020 -HEM plan-7 HAB 0.020 -HEM plan-7 HHC 0.020 -HEM plan-8 CAB 0.020 -HEM plan-8 C3B 0.020 -HEM plan-8 CBB 0.020 -HEM plan-8 HAB 0.020 -HEM plan-8 HBB 0.020 -HEM plan-8 HBBA 0.020 -HEM plan-9 C1C 0.020 -HEM plan-9 CHC 0.020 -HEM plan-9 C2C 0.020 -HEM plan-9 NC 0.020 -HEM plan-9 C3C 0.020 -HEM plan-9 C4C 0.020 -HEM plan-9 CMC 0.020 -HEM plan-9 CAC 0.020 -HEM plan-9 CHD 0.020 -HEM plan-9 HHC 0.020 -HEM plan-9 HAC 0.020 -HEM plan-9 HHD 0.020 -HEM plan-10 CAC 0.020 -HEM plan-10 C3C 0.020 -HEM plan-10 CBC 0.020 -HEM plan-10 HAC 0.020 -HEM plan-10 HBC 0.020 -HEM plan-10 HBCA 0.020 -HEM plan-11 C1D 0.020 -HEM plan-11 CHD 0.020 -HEM plan-11 C2D 0.020 -HEM plan-11 ND 0.020 -HEM plan-11 C3D 0.020 -HEM plan-11 C4D 0.020 -HEM plan-11 CMD 0.020 -HEM plan-11 CAD 0.020 -HEM plan-11 CHA 0.020 -HEM plan-11 FE 0.020 -HEM plan-11 HHD 0.020 -HEM plan-11 HHA 0.020 -HEM plan-12 CGD 0.020 -HEM plan-12 CBD 0.020 -HEM plan-12 O1D 0.020 -HEM plan-12 O2D 0.020 +HEM plan-1 C1B 0.020 +HEM plan-1 C2B 0.020 +HEM plan-1 C3B 0.020 +HEM plan-1 C4B 0.020 +HEM plan-1 CAB 0.020 +HEM plan-1 CHB 0.020 +HEM plan-1 CHC 0.020 +HEM plan-1 CMB 0.020 +HEM plan-1 NB 0.020 +HEM plan-2 C1C 0.020 +HEM plan-2 C2C 0.020 +HEM plan-2 C3C 0.020 +HEM plan-2 C4C 0.020 +HEM plan-2 CAC 0.020 +HEM plan-2 CHC 0.020 +HEM plan-2 CHD 0.020 +HEM plan-2 CMC 0.020 +HEM plan-2 NC 0.020 +HEM plan-3 C1D 0.020 +HEM plan-3 C2D 0.020 +HEM plan-3 C3D 0.020 +HEM plan-3 C4D 0.020 +HEM plan-3 CAD 0.020 +HEM plan-3 CHA 0.020 +HEM plan-3 CHD 0.020 +HEM plan-3 CMD 0.020 +HEM plan-3 ND 0.020 +HEM plan-4 C1A 0.020 +HEM plan-4 C2A 0.020 +HEM plan-4 C3A 0.020 +HEM plan-4 C4A 0.020 +HEM plan-4 CAA 0.020 +HEM plan-4 CHA 0.020 +HEM plan-4 CHB 0.020 +HEM plan-4 CMA 0.020 +HEM plan-4 NA 0.020 +HEM plan-5 C1A 0.020 +HEM plan-5 C4D 0.020 +HEM plan-5 CHA 0.020 +HEM plan-5 HHA 0.020 +HEM plan-6 C1B 0.020 +HEM plan-6 C4A 0.020 +HEM plan-6 CHB 0.020 +HEM plan-6 HHB 0.020 +HEM plan-7 C1C 0.020 +HEM plan-7 C4B 0.020 +HEM plan-7 CHC 0.020 +HEM plan-7 HHC 0.020 +HEM plan-8 C1D 0.020 +HEM plan-8 C4C 0.020 +HEM plan-8 CHD 0.020 +HEM plan-8 HHD 0.020 +HEM plan-9 CBA 0.020 +HEM plan-9 CGA 0.020 +HEM plan-9 O1A 0.020 +HEM plan-9 O2A 0.020 +HEM plan-10 C3B 0.020 +HEM plan-10 CAB 0.020 +HEM plan-10 CBB 0.020 +HEM plan-10 HAB 0.020 +HEM plan-11 CAB 0.020 +HEM plan-11 CBB 0.020 +HEM plan-11 HBB 0.020 +HEM plan-11 HBBA 0.020 +HEM plan-12 C3C 0.020 +HEM plan-12 CAC 0.020 +HEM plan-12 CBC 0.020 +HEM plan-12 HAC 0.020 +HEM plan-13 CAC 0.020 +HEM plan-13 CBC 0.020 +HEM plan-13 HBC 0.020 +HEM plan-13 HBCA 0.020 +HEM plan-14 CBD 0.020 +HEM plan-14 CGD 0.020 +HEM plan-14 O1D 0.020 +HEM plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEM ring-1 C1B YES +HEM ring-1 C2B YES +HEM ring-1 C3B YES +HEM ring-1 C4B YES +HEM ring-1 NB YES +HEM ring-2 C1C YES +HEM ring-2 C2C YES +HEM ring-2 C3C YES +HEM ring-2 C4C YES +HEM ring-2 NC YES +HEM ring-3 C1D YES +HEM ring-3 C2D YES +HEM ring-3 C3D YES +HEM ring-3 C4D YES +HEM ring-3 ND YES +HEM ring-4 C1A YES +HEM ring-4 C2A YES +HEM ring-4 C3A YES +HEM ring-4 C4A YES +HEM ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEM acedrg 290 "dictionary generator" +HEM acedrg_database 12 "data source" +HEM rdkit 2019.09.1 "Chemoinformatics tool" +HEM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HEM servalcat 0.4.62 'optimization tool' diff --git a/h/HEO.cif b/h/HEO.cif index 41b0952c66..406b4a8613 100644 --- a/h/HEO.cif +++ b/h/HEO.cif @@ -7,133 +7,135 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEO HEO 'HEME O ' NON-POLYMER 115 59 . +HEO HEO "HEME O" NON-POLYMER 114 58 . data_comp_HEO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEO O2D O OC -0.500 46.087 288.828 204.774 -HEO CGD C C 0.000 45.025 289.480 204.668 -HEO O1D O OC -0.500 44.198 289.310 203.745 -HEO CBD C CH2 0.000 44.701 290.500 205.731 -HEO HBD1 H H 0.000 44.351 291.417 205.253 -HEO HBD2 H H 0.000 45.602 290.713 206.309 -HEO CAD C CH2 0.000 43.639 289.974 206.638 -HEO HAD1 H H 0.000 44.084 289.132 207.173 -HEO HAD2 H H 0.000 42.838 289.610 205.991 -HEO C3D C CR5 0.000 43.076 290.963 207.631 -HEO C2D C CR5 0.000 42.192 291.924 207.371 -HEO CMD C CH3 0.000 41.739 292.386 205.995 -HEO HMD3 H H 0.000 42.458 292.103 205.269 -HEO HMD2 H H 0.000 40.807 291.939 205.758 -HEO HMD1 H H 0.000 41.633 293.441 205.990 -HEO C1D C CR5 0.000 41.747 292.425 208.647 -HEO CHD C C1 0.000 40.852 293.431 208.777 -HEO HHD H H 0.000 40.428 293.853 207.882 -HEO C4D C CR5 0.000 43.210 290.901 209.057 -HEO CHA C C1 0.000 44.083 290.074 209.682 -HEO HHA H H 0.000 44.699 289.435 209.071 -HEO ND N NT 1.000 42.357 291.767 209.708 -HEO FE FE FE 0.000 41.886 291.796 211.631 -HEO NC N NT 0.000 40.920 293.490 211.211 -HEO C4C C CR5 0.000 40.458 293.939 209.975 -HEO C3C C CR5 0.000 39.601 295.094 210.093 -HEO CAC C C1 0.000 38.947 295.751 209.056 -HEO HAC H H 0.000 38.137 295.250 208.554 -HEO CBC C C2 0.000 39.287 296.982 208.659 -HEO HBC2 H H 0.000 40.096 297.508 209.145 -HEO HBC1 H H 0.000 38.755 297.460 207.849 -HEO C2C C CR5 0.000 39.535 295.375 211.413 -HEO CMC C CH3 0.000 38.740 296.488 212.078 -HEO HMC3 H H 0.000 39.291 297.393 212.037 -HEO HMC2 H H 0.000 37.816 296.617 211.574 -HEO HMC1 H H 0.000 38.554 296.237 213.091 -HEO C1C C CR5 0.000 40.348 294.383 212.092 -HEO CHC C C1 0.000 40.568 294.376 213.438 -HEO HHC H H 0.000 40.068 295.124 214.030 -HEO NA N NT 0.000 43.523 290.759 211.950 -HEO C4A C CR5 0.000 44.024 290.339 213.164 -HEO C3A C CR5 0.000 45.023 289.316 213.010 -HEO CMA C CH3 0.000 45.722 288.570 214.129 -HEO HA3 H H 0.000 46.653 289.032 214.336 -HEO HA2 H H 0.000 45.119 288.590 215.000 -HEO HA1 H H 0.000 45.886 287.564 213.838 -HEO C2A C CR5 0.000 45.156 289.109 211.684 -HEO CAA C CH2 0.000 46.059 288.084 211.001 -HEO HAA1 H H 0.000 46.786 287.744 211.742 -HEO HAA2 H H 0.000 46.580 288.597 210.190 -HEO CBA C CH2 0.000 45.294 286.873 210.437 -HEO HBA1 H H 0.000 44.261 287.185 210.267 -HEO HBA2 H H 0.000 45.316 286.087 211.195 -HEO CGA C C 0.000 45.887 286.344 209.136 -HEO O2A O OC -0.500 46.081 285.114 209.019 -HEO O1A O OC -0.500 46.149 287.156 208.221 -HEO C1A C CR5 0.000 44.231 290.000 211.037 -HEO NB N NT 1.000 42.077 292.472 213.467 -HEO C4B C CR5 0.000 41.376 293.490 214.087 -HEO C3B C CR5 0.000 41.605 293.479 215.506 -HEO C2B C CR5 0.000 42.448 292.477 215.784 -HEO CMB C CH3 0.000 42.927 292.024 217.165 -HEO HMB3 H H 0.000 42.652 292.744 217.894 -HEO HMB2 H H 0.000 42.484 291.092 217.410 -HEO HMB1 H H 0.000 43.983 291.918 217.161 -HEO C1B C CR5 0.000 42.763 291.876 214.511 -HEO CHB C C1 0.000 43.669 290.870 214.359 -HEO HHB H H 0.000 44.133 290.471 215.245 -HEO C11 C CH1 0.000 41.049 294.440 216.516 -HEO H11 H H 0.000 41.748 294.522 217.360 -HEO O11 O OH1 0.000 40.854 295.739 215.936 -HEO HO1 H H 0.000 40.810 296.403 216.638 -HEO C12 C CH2 0.000 39.694 293.978 217.032 -HEO H121 H H 0.000 39.835 293.055 217.598 -HEO H122 H H 0.000 39.045 293.782 216.176 -HEO C13 C CH2 0.000 39.054 295.030 217.925 -HEO H131 H H 0.000 38.857 295.922 217.327 -HEO H132 H H 0.000 39.752 295.278 218.727 -HEO C14 C C1 0.000 37.775 294.530 218.512 -HEO H14 H H 0.000 36.855 294.711 217.983 -HEO C15 C C 0.000 37.731 293.849 219.700 -HEO C26 C CH3 0.000 39.600 292.344 226.504 -HEO H263 H H 0.000 39.606 292.836 228.411 -HEO H262 H H 0.000 39.510 291.144 228.064 -HEO H261 H H 0.000 41.003 291.990 227.841 -HEO C16 C CH2 0.000 38.905 293.802 220.639 -HEO H161 H H 0.000 38.929 294.378 221.567 -HEO H162 H H 0.000 39.522 292.908 220.751 -HEO C17 C CH2 0.000 36.500 293.119 220.119 -HEO H171 H H 0.000 36.346 292.112 220.513 -HEO H172 H H 0.000 36.384 293.105 219.033 -HEO C18 C C1 0.000 35.473 294.068 220.730 -HEO H18 H H 0.000 34.884 294.793 220.193 -HEO C19 C C 0.000 35.426 293.816 222.207 -HEO C27 C CH3 0.000 39.026 290.254 225.142 -HEO H273 H H 0.000 39.965 290.102 226.552 -HEO H272 H H 0.000 39.150 288.730 225.887 -HEO H271 H H 0.000 40.504 289.416 225.059 -HEO C20 C CH2 0.000 36.226 294.485 223.094 -HEO H201 H H 0.000 36.758 293.680 223.605 -HEO H202 H H 0.000 35.509 294.939 223.781 -HEO C21 C CH2 0.000 37.201 295.516 222.638 -HEO H211 H H 0.000 37.020 296.585 222.772 -HEO H212 H H 0.000 38.277 295.329 222.621 -HEO C22 C C1 0.000 36.140 294.222 224.565 -HEO H22 H H 0.000 35.124 294.033 224.868 -HEO C23 C C 0.000 37.497 293.822 225.119 -HEO C25 C CH3 0.000 38.760 291.689 225.452 -HEO H253 H H 0.000 39.804 291.695 225.956 -HEO H252 H H 0.000 38.311 290.833 226.091 -HEO H251 H H 0.000 39.057 291.033 224.544 -HEO C24 C CH3 0.000 37.783 292.379 224.805 -HEO H243 H H 0.000 38.699 292.094 225.254 -HEO H242 H H 0.000 37.001 291.773 225.184 -HEO H241 H H 0.000 37.850 292.252 223.755 +HEO FE FE FE FE 2.00 40.183 291.670 212.135 +HEO CHA CHA C C1 0 41.776 289.116 210.629 +HEO CHB CHB C C1 0 40.227 290.045 215.088 +HEO CHC CHC C C1 0 39.609 294.605 213.661 +HEO CHD CHD C C1 0 39.316 292.966 209.127 +HEO NA NA N NRD5 -1 40.933 289.851 212.782 +HEO C1A C1A C CR5 0 41.482 288.903 211.986 +HEO C2A C2A C CR5 0 41.615 287.737 212.712 +HEO C3A C3A C CR5 0 41.169 287.993 213.979 +HEO C4A C4A C CR5 0 40.749 289.303 214.010 +HEO CMA CMA C CH3 0 41.145 286.997 215.109 +HEO CAA CAA C CH2 0 42.153 286.427 212.195 +HEO CBA CBA C CH2 0 41.095 285.550 211.531 +HEO CGA CGA C C 0 41.573 284.150 211.156 +HEO O1A O1A O O 0 41.959 283.957 209.984 +HEO O2A O2A O OC -1 41.553 283.268 212.041 +HEO NB NB N NRD5 0 39.955 292.250 214.114 +HEO C1B C1B C CR5 0 39.977 291.428 215.192 +HEO C2B C2B C CR5 0 39.760 292.169 216.330 +HEO C3B C3B C CR5 0 39.573 293.495 215.936 +HEO C4B C4B C CR5 0 39.721 293.512 214.543 +HEO CMB CMB C CH3 0 39.713 291.645 217.743 +HEO NC NC N NRD5 -1 39.548 293.533 211.496 +HEO C1C C1C C CR5 0 39.393 294.627 212.272 +HEO C2C C2C C CR5 0 38.965 295.701 211.492 +HEO C3C C3C C CR5 0 38.890 295.244 210.145 +HEO C4C C4C C CR5 0 39.204 293.888 210.199 +HEO CMC CMC C CH3 0 38.664 297.090 211.989 +HEO CAC CAC C C1 0 38.458 295.944 208.905 +HEO CBC CBC C C2 0 38.539 297.189 208.494 +HEO ND ND N NRD5 0 40.491 291.119 210.157 +HEO C1D C1D C CR5 0 40.067 291.781 209.052 +HEO C2D C2D C CR5 0 40.550 291.142 207.936 +HEO C3D C3D C CR5 0 41.246 290.045 208.363 +HEO C4D C4D C CR5 0 41.217 290.053 209.744 +HEO CMD CMD C CH3 0 40.335 291.539 206.498 +HEO CAD CAD C CH2 0 41.946 289.031 207.494 +HEO CBD CBD C CH2 0 43.404 289.372 207.201 +HEO CGD CGD C C 0 44.214 288.231 206.592 +HEO O1D O1D O O 0 44.383 288.227 205.355 +HEO O2D O2D O OC -1 44.668 287.359 207.363 +HEO C11 C11 C CH1 0 39.288 294.710 216.801 +HEO O11 O11 O OH1 0 38.329 294.368 217.817 +HEO C12 C12 C CH2 0 40.589 295.315 217.373 +HEO C13 C13 C CH2 0 40.494 296.727 217.970 +HEO C14 C14 C C1 0 40.000 296.753 219.393 +HEO C15 C15 C C 0 40.660 296.688 220.562 +HEO C16 C16 C CH2 0 42.065 297.243 220.748 +HEO C17 C17 C CH2 0 43.263 296.389 220.271 +HEO C18 C18 C C1 0 43.349 294.995 220.842 +HEO C19 C19 C C 0 43.805 294.551 222.028 +HEO C20 C20 C CH2 0 43.509 293.129 222.472 +HEO C21 C21 C CH2 0 42.043 292.903 222.883 +HEO C22 C22 C C1 0 41.711 291.548 223.448 +HEO C23 C23 C C 0 41.330 290.424 222.833 +HEO C24 C24 C CH3 0 41.799 289.965 221.459 +HEO C25 C25 C CH3 0 40.416 289.428 223.525 +HEO C26 C26 C CH3 0 40.012 296.183 221.831 +HEO C27 C27 C CH3 0 44.593 295.368 223.030 +HEO HHA HHA H H 0 42.344 288.473 210.231 +HEO HHB HHB H H 0 40.082 289.552 215.882 +HEO HHC HHC H H 0 39.593 295.453 214.077 +HEO HHD HHD H H 0 38.921 293.247 208.314 +HEO HA1 HA1 H H 0 40.987 287.448 215.953 +HEO HA2 HA2 H H 0 41.998 286.536 215.159 +HEO HA3 HA3 H H 0 40.439 286.349 214.956 +HEO HAA1 HAA1 H H 0 42.568 285.921 212.927 +HEO HAA2 HAA2 H H 0 42.867 286.603 211.543 +HEO HBA1 HBA1 H H 0 40.776 286.001 210.715 +HEO HBA2 HBA2 H H 0 40.326 285.466 212.141 +HEO HMB1 HMB1 H H 0 40.033 292.323 218.359 +HEO HMB2 HMB2 H H 0 40.277 290.860 217.825 +HEO HMB3 HMB3 H H 0 38.799 291.410 217.971 +HEO HMC1 HMC1 H H 0 38.793 297.734 211.279 +HEO HMC2 HMC2 H H 0 39.258 297.315 212.722 +HEO HMC3 HMC3 H H 0 37.744 297.132 212.297 +HEO HAC HAC H H 0 38.123 295.381 208.225 +HEO HBC1 HBC1 H H 0 38.203 297.423 207.644 +HEO HBC2 HBC2 H H 0 38.920 297.850 209.045 +HEO HMD1 HMD1 H H 0 41.158 291.425 205.997 +HEO HMD2 HMD2 H H 0 40.064 292.469 206.443 +HEO HMD3 HMD3 H H 0 39.643 290.981 206.107 +HEO HAD1 HAD1 H H 0 41.467 288.935 206.642 +HEO HAD2 HAD2 H H 0 41.912 288.151 207.930 +HEO HBD1 HBD1 H H 0 43.838 289.650 208.041 +HEO HBD2 HBD2 H H 0 43.432 290.140 206.585 +HEO H11 H11 H H 0 38.870 295.413 216.236 +HEO HO1 HO1 H H 0 37.934 295.068 218.102 +HEO H121 H121 H H 0 41.260 295.332 216.659 +HEO H122 H122 H H 0 40.935 294.708 218.062 +HEO H131 H131 H H 0 39.896 297.272 217.413 +HEO H132 H132 H H 0 41.376 297.150 217.919 +HEO H14 H14 H H 0 39.052 296.701 219.448 +HEO H161 H161 H H 0 42.200 297.440 221.699 +HEO H162 H162 H H 0 42.109 298.102 220.279 +HEO H171 H171 H H 0 44.091 296.869 220.471 +HEO H172 H172 H H 0 43.233 296.325 219.296 +HEO H18 H18 H H 0 42.965 294.338 220.271 +HEO H201 H201 H H 0 44.088 292.891 223.226 +HEO H202 H202 H H 0 43.724 292.520 221.735 +HEO H211 H211 H H 0 41.471 293.065 222.107 +HEO H212 H212 H H 0 41.795 293.584 223.541 +HEO H22 H22 H H 0 41.640 291.552 224.396 +HEO H241 H241 H H 0 42.518 290.531 221.144 +HEO H242 H242 H H 0 41.061 290.010 220.833 +HEO H243 H243 H H 0 42.123 289.051 221.507 +HEO H251 H251 H H 0 40.088 289.797 224.360 +HEO H252 H252 H H 0 40.903 288.610 223.711 +HEO H253 H253 H H 0 39.657 289.225 222.954 +HEO H261 H261 H H 0 39.135 295.817 221.635 +HEO H262 H262 H H 0 39.915 296.913 222.462 +HEO H263 H263 H H 0 40.561 295.491 222.226 +HEO H271 H271 H H 0 44.849 296.220 222.649 +HEO H272 H272 H H 0 45.397 294.889 223.286 +HEO H273 H273 H H 0 44.052 295.525 223.819 loop_ _chem_comp_tree.comp_id @@ -141,261 +143,381 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEO O2D n/a CGD START -HEO CGD O2D CBD . -HEO O1D CGD . . -HEO CBD CGD CAD . -HEO HBD1 CBD . . -HEO HBD2 CBD . . -HEO CAD CBD C3D . -HEO HAD1 CAD . . -HEO HAD2 CAD . . -HEO C3D CAD C4D . -HEO C2D C3D C1D . -HEO CMD C2D HMD1 . -HEO HMD3 CMD . . -HEO HMD2 CMD . . -HEO HMD1 CMD . . -HEO C1D C2D CHD . -HEO CHD C1D HHD . -HEO HHD CHD . . -HEO C4D C3D ND . -HEO CHA C4D HHA . -HEO HHA CHA . . -HEO ND C4D FE . -HEO FE ND NB . -HEO NC FE C4C . -HEO C4C NC C3C . -HEO C3C C4C C2C . -HEO CAC C3C CBC . -HEO HAC CAC . . -HEO CBC CAC HBC1 . -HEO HBC2 CBC . . -HEO HBC1 CBC . . -HEO C2C C3C C1C . -HEO CMC C2C HMC1 . -HEO HMC3 CMC . . -HEO HMC2 CMC . . -HEO HMC1 CMC . . -HEO C1C C2C CHC . -HEO CHC C1C HHC . -HEO HHC CHC . . -HEO NA FE C4A . -HEO C4A NA C3A . -HEO C3A C4A C2A . -HEO CMA C3A HA1 . -HEO HA3 CMA . . -HEO HA2 CMA . . -HEO HA1 CMA . . -HEO C2A C3A C1A . -HEO CAA C2A CBA . -HEO HAA1 CAA . . -HEO HAA2 CAA . . -HEO CBA CAA CGA . -HEO HBA1 CBA . . -HEO HBA2 CBA . . -HEO CGA CBA O1A . -HEO O2A CGA . . -HEO O1A CGA . . -HEO C1A C2A . . -HEO NB FE C4B . -HEO C4B NB C3B . -HEO C3B C4B C11 . -HEO C2B C3B C1B . -HEO CMB C2B HMB1 . -HEO HMB3 CMB . . -HEO HMB2 CMB . . -HEO HMB1 CMB . . -HEO C1B C2B CHB . -HEO CHB C1B HHB . -HEO HHB CHB . . -HEO C11 C3B C12 . -HEO H11 C11 . . -HEO O11 C11 HO1 . -HEO HO1 O11 . . -HEO C12 C11 C13 . -HEO H121 C12 . . -HEO H122 C12 . . -HEO C13 C12 C14 . -HEO H131 C13 . . -HEO H132 C13 . . -HEO C14 C13 C15 . -HEO H14 C14 . . -HEO C15 C14 C16 . -HEO C26 C15 H261 . -HEO H263 C26 . . -HEO H262 C26 . . -HEO H261 C26 . . -HEO C16 C15 C17 . -HEO H161 C16 . . -HEO H162 C16 . . -HEO C17 C16 C18 . -HEO H171 C17 . . -HEO H172 C17 . . -HEO C18 C17 C19 . -HEO H18 C18 . . -HEO C19 C18 C20 . -HEO C27 C19 H271 . -HEO H273 C27 . . -HEO H272 C27 . . -HEO H271 C27 . . -HEO C20 C19 C21 . -HEO H201 C20 . . -HEO H202 C20 . . -HEO C21 C20 C22 . -HEO H211 C21 . . -HEO H212 C21 . . -HEO C22 C21 C23 . -HEO H22 C22 . . -HEO C23 C22 C24 . -HEO C25 C23 H251 . -HEO H253 C25 . . -HEO H252 C25 . . -HEO H251 C25 . . -HEO C24 C23 H241 . -HEO H243 C24 . . -HEO H242 C24 . . -HEO H241 C24 . END -HEO CHA C1A . ADD -HEO CHB C4A . ADD -HEO CHC C4B . ADD -HEO CHD C4C . ADD -HEO NA C1A . ADD -HEO NB C1B . ADD -HEO NC C1C . ADD -HEO ND C1D . ADD +HEO O2D n/a CGD START +HEO CGD O2D CBD . +HEO O1D CGD . . +HEO CBD CGD CAD . +HEO HBD1 CBD . . +HEO HBD2 CBD . . +HEO CAD CBD C3D . +HEO HAD1 CAD . . +HEO HAD2 CAD . . +HEO C3D CAD C4D . +HEO C2D C3D C1D . +HEO CMD C2D HMD1 . +HEO HMD3 CMD . . +HEO HMD2 CMD . . +HEO HMD1 CMD . . +HEO C1D C2D CHD . +HEO CHD C1D HHD . +HEO HHD CHD . . +HEO C4D C3D ND . +HEO CHA C4D HHA . +HEO HHA CHA . . +HEO ND C4D FE . +HEO FE ND NB . +HEO NC FE C4C . +HEO C4C NC C3C . +HEO C3C C4C C2C . +HEO CAC C3C CBC . +HEO HAC CAC . . +HEO CBC CAC HBC1 . +HEO HBC2 CBC . . +HEO HBC1 CBC . . +HEO C2C C3C C1C . +HEO CMC C2C HMC1 . +HEO HMC3 CMC . . +HEO HMC2 CMC . . +HEO HMC1 CMC . . +HEO C1C C2C CHC . +HEO CHC C1C HHC . +HEO HHC CHC . . +HEO NA FE C4A . +HEO C4A NA C3A . +HEO C3A C4A C2A . +HEO CMA C3A HA1 . +HEO HA3 CMA . . +HEO HA2 CMA . . +HEO HA1 CMA . . +HEO C2A C3A C1A . +HEO CAA C2A CBA . +HEO HAA1 CAA . . +HEO HAA2 CAA . . +HEO CBA CAA CGA . +HEO HBA1 CBA . . +HEO HBA2 CBA . . +HEO CGA CBA O1A . +HEO O2A CGA . . +HEO O1A CGA . . +HEO C1A C2A . . +HEO NB FE C4B . +HEO C4B NB C3B . +HEO C3B C4B C11 . +HEO C2B C3B C1B . +HEO CMB C2B HMB1 . +HEO HMB3 CMB . . +HEO HMB2 CMB . . +HEO HMB1 CMB . . +HEO C1B C2B CHB . +HEO CHB C1B HHB . +HEO HHB CHB . . +HEO C11 C3B C12 . +HEO H11 C11 . . +HEO O11 C11 HO1 . +HEO HO1 O11 . . +HEO C12 C11 C13 . +HEO H121 C12 . . +HEO H122 C12 . . +HEO C13 C12 C14 . +HEO H131 C13 . . +HEO H132 C13 . . +HEO C14 C13 C15 . +HEO H14 C14 . . +HEO C15 C14 C16 . +HEO C26 C15 H261 . +HEO H263 C26 . . +HEO H262 C26 . . +HEO H261 C26 . . +HEO C16 C15 C17 . +HEO H161 C16 . . +HEO H162 C16 . . +HEO C17 C16 C18 . +HEO H171 C17 . . +HEO H172 C17 . . +HEO C18 C17 C19 . +HEO H18 C18 . . +HEO C19 C18 C20 . +HEO C27 C19 H271 . +HEO H273 C27 . . +HEO H272 C27 . . +HEO H271 C27 . . +HEO C20 C19 C21 . +HEO H201 C20 . . +HEO H202 C20 . . +HEO C21 C20 C22 . +HEO H211 C21 . . +HEO H212 C21 . . +HEO C22 C21 C23 . +HEO H22 C22 . . +HEO C23 C22 C24 . +HEO C25 C23 H251 . +HEO H253 C25 . . +HEO H252 C25 . . +HEO H251 C25 . . +HEO C24 C23 H241 . +HEO H243 C24 . . +HEO H242 C24 . . +HEO H241 C24 . END +HEO CHA C1A . ADD +HEO CHB C4A . ADD +HEO CHC C4B . ADD +HEO CHD C4C . ADD +HEO NA C1A . ADD +HEO NB C1B . ADD +HEO NC C1C . ADD +HEO ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEO CHA C(C[5a]C[5a]N[5a])2(H) +HEO CHB C(C[5a]C[5a]N[5a])2(H) +HEO CHC C(C[5a]C[5a]N[5a])2(H) +HEO CHD C(C[5a]C[5a]N[5a])2(H) +HEO NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEO C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEO C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEO C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO CMA C(C[5a]C[5a]2)(H)3 +HEO CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEO CBA C(CC[5a]HH)(COO)(H)2 +HEO CGA C(CCHH)(O)2 +HEO O1A O(CCO) +HEO O2A O(CCO) +HEO NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HEO C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEO C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHO){1|C<3>} +HEO C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO CMB C(C[5a]C[5a]2)(H)3 +HEO NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEO C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEO C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEO C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEO C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO CMC C(C[5a]C[5a]2)(H)3 +HEO CAC C(C[5a]C[5a]2)(CHH)(H) +HEO CBC C(CC[5a]H)(H)2 +HEO ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEO C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEO C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEO C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEO CMD C(C[5a]C[5a]2)(H)3 +HEO CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEO CBD C(CC[5a]HH)(COO)(H)2 +HEO CGD C(CCHH)(O)2 +HEO O1D O(CCO) +HEO O2D O(CCO) +HEO C11 C(C[5a]C[5a]2)(CCHH)(OH)(H) +HEO O11 O(CC[5a]CH)(H) +HEO C12 C(CC[5a]HO)(CCHH)(H)2 +HEO C13 C(CCHH)(CCH)(H)2 +HEO C14 C(CCHH)(CCC)(H) +HEO C15 C(CCHH)(CH3)(CCH) +HEO C16 C(CCHH)(CCC)(H)2 +HEO C17 C(CCHH)(CCH)(H)2 +HEO C18 C(CCHH)(CCC)(H) +HEO C19 C(CCHH)(CH3)(CCH) +HEO C20 C(CCHH)(CCC)(H)2 +HEO C21 C(CCHH)(CCH)(H)2 +HEO C22 C(CCHH)(CCC)(H) +HEO C23 C(CH3)2(CCH) +HEO C24 C(CCC)(H)3 +HEO C25 C(CCC)(H)3 +HEO C26 C(CCC)(H)3 +HEO C27 C(CCC)(H)3 +HEO HHA H(CC[5a]2) +HEO HHB H(CC[5a]2) +HEO HHC H(CC[5a]2) +HEO HHD H(CC[5a]2) +HEO HA1 H(CC[5a]HH) +HEO HA2 H(CC[5a]HH) +HEO HA3 H(CC[5a]HH) +HEO HAA1 H(CC[5a]CH) +HEO HAA2 H(CC[5a]CH) +HEO HBA1 H(CCCH) +HEO HBA2 H(CCCH) +HEO HMB1 H(CC[5a]HH) +HEO HMB2 H(CC[5a]HH) +HEO HMB3 H(CC[5a]HH) +HEO HMC1 H(CC[5a]HH) +HEO HMC2 H(CC[5a]HH) +HEO HMC3 H(CC[5a]HH) +HEO HAC H(CC[5a]C) +HEO HBC1 H(CCH) +HEO HBC2 H(CCH) +HEO HMD1 H(CC[5a]HH) +HEO HMD2 H(CC[5a]HH) +HEO HMD3 H(CC[5a]HH) +HEO HAD1 H(CC[5a]CH) +HEO HAD2 H(CC[5a]CH) +HEO HBD1 H(CCCH) +HEO HBD2 H(CCCH) +HEO H11 H(CC[5a]CO) +HEO HO1 H(OC) +HEO H121 H(CCCH) +HEO H122 H(CCCH) +HEO H131 H(CCCH) +HEO H132 H(CCCH) +HEO H14 H(CCC) +HEO H161 H(CCCH) +HEO H162 H(CCCH) +HEO H171 H(CCCH) +HEO H172 H(CCCH) +HEO H18 H(CCC) +HEO H201 H(CCCH) +HEO H202 H(CCCH) +HEO H211 H(CCCH) +HEO H212 H(CCCH) +HEO H22 H(CCC) +HEO H241 H(CCHH) +HEO H242 H(CCHH) +HEO H243 H(CCHH) +HEO H251 H(CCHH) +HEO H252 H(CCHH) +HEO H253 H(CCHH) +HEO H261 H(CCHH) +HEO H262 H(CCHH) +HEO H263 H(CCHH) +HEO H271 H(CCHH) +HEO H272 H(CCHH) +HEO H273 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEO NA FE single 1.945 0.020 1.945 0.020 -HEO NB FE single 1.945 0.020 1.945 0.020 -HEO NC FE single 1.945 0.020 1.945 0.020 -HEO FE ND single 1.945 0.020 1.945 0.020 -HEO CHA C1A double 1.483 0.020 1.483 0.020 -HEO CHA C4D single 1.483 0.020 1.483 0.020 -HEO HHA CHA single 1.082 0.013 0.975 0.010 -HEO CHB C4A double 1.483 0.020 1.483 0.020 -HEO CHB C1B single 1.483 0.020 1.483 0.020 -HEO HHB CHB single 1.082 0.013 0.975 0.010 -HEO CHC C4B double 1.483 0.020 1.483 0.020 -HEO CHC C1C single 1.483 0.020 1.483 0.020 -HEO HHC CHC single 1.082 0.013 0.975 0.010 -HEO CHD C4C single 1.483 0.020 1.483 0.020 -HEO CHD C1D double 1.483 0.020 1.483 0.020 -HEO HHD CHD single 1.082 0.013 0.975 0.010 -HEO NA C1A single 1.455 0.020 1.455 0.020 -HEO C4A NA single 1.455 0.020 1.455 0.020 -HEO C1A C2A single 1.490 0.020 1.490 0.020 -HEO C2A C3A double 1.490 0.020 1.490 0.020 -HEO CAA C2A single 1.510 0.020 1.510 0.020 -HEO C3A C4A single 1.490 0.020 1.490 0.020 -HEO CMA C3A single 1.506 0.020 1.506 0.020 -HEO HA1 CMA single 1.089 0.010 0.989 0.005 -HEO HA2 CMA single 1.089 0.010 0.989 0.005 -HEO HA3 CMA single 1.089 0.010 0.989 0.005 -HEO CBA CAA single 1.524 0.020 1.524 0.020 -HEO HAA1 CAA single 1.089 0.010 0.989 0.005 -HEO HAA2 CAA single 1.089 0.010 0.989 0.005 -HEO CGA CBA single 1.510 0.020 1.510 0.020 -HEO HBA1 CBA single 1.089 0.010 0.989 0.005 -HEO HBA2 CBA single 1.089 0.010 0.989 0.005 -HEO O1A CGA deloc 1.250 0.020 1.250 0.020 -HEO O2A CGA deloc 1.250 0.020 1.250 0.020 -HEO NB C1B double 1.455 0.020 1.455 0.020 -HEO C4B NB single 1.455 0.020 1.455 0.020 -HEO C1B C2B single 1.490 0.020 1.490 0.020 -HEO C2B C3B double 1.490 0.020 1.490 0.020 -HEO CMB C2B single 1.506 0.020 1.506 0.020 -HEO C3B C4B single 1.490 0.020 1.490 0.020 -HEO C11 C3B single 1.480 0.020 1.480 0.020 -HEO HMB1 CMB single 1.089 0.010 0.989 0.005 -HEO HMB2 CMB single 1.089 0.010 0.989 0.005 -HEO HMB3 CMB single 1.089 0.010 0.989 0.005 -HEO NC C1C single 1.455 0.020 1.455 0.020 -HEO C4C NC single 1.455 0.020 1.455 0.020 -HEO C1C C2C double 1.490 0.020 1.490 0.020 -HEO C2C C3C single 1.490 0.020 1.490 0.020 -HEO CMC C2C single 1.506 0.020 1.506 0.020 -HEO C3C C4C double 1.490 0.020 1.490 0.020 -HEO CAC C3C single 1.483 0.020 1.483 0.020 -HEO HMC1 CMC single 1.089 0.010 0.989 0.005 -HEO HMC2 CMC single 1.089 0.010 0.989 0.005 -HEO HMC3 CMC single 1.089 0.010 0.989 0.005 -HEO CBC CAC double 1.320 0.020 1.320 0.020 -HEO HAC CAC single 1.082 0.013 0.975 0.010 -HEO HBC1 CBC single 1.082 0.013 0.975 0.010 -HEO HBC2 CBC single 1.082 0.013 0.975 0.010 -HEO ND C1D single 1.455 0.020 1.455 0.020 -HEO ND C4D double 1.455 0.020 1.455 0.020 -HEO C1D C2D single 1.490 0.020 1.490 0.020 -HEO C2D C3D double 1.490 0.020 1.490 0.020 -HEO CMD C2D single 1.506 0.020 1.506 0.020 -HEO C4D C3D single 1.490 0.020 1.490 0.020 -HEO C3D CAD single 1.510 0.020 1.510 0.020 -HEO HMD1 CMD single 1.089 0.010 0.989 0.005 -HEO HMD2 CMD single 1.089 0.010 0.989 0.005 -HEO HMD3 CMD single 1.089 0.010 0.989 0.005 -HEO CAD CBD single 1.524 0.020 1.524 0.020 -HEO HAD1 CAD single 1.089 0.010 0.989 0.005 -HEO HAD2 CAD single 1.089 0.010 0.989 0.005 -HEO CBD CGD single 1.510 0.020 1.510 0.020 -HEO HBD1 CBD single 1.089 0.010 0.989 0.005 -HEO HBD2 CBD single 1.089 0.010 0.989 0.005 -HEO O1D CGD deloc 1.250 0.020 1.250 0.020 -HEO CGD O2D deloc 1.250 0.020 1.250 0.020 -HEO O11 C11 single 1.432 0.020 1.432 0.020 -HEO C12 C11 single 1.524 0.020 1.524 0.020 -HEO H11 C11 single 1.089 0.010 0.989 0.005 -HEO HO1 O11 single 0.970 0.012 0.839 0.014 -HEO C13 C12 single 1.524 0.020 1.524 0.020 -HEO H121 C12 single 1.089 0.010 0.989 0.005 -HEO H122 C12 single 1.089 0.010 0.989 0.005 -HEO C14 C13 single 1.510 0.020 1.510 0.020 -HEO H131 C13 single 1.089 0.010 0.989 0.005 -HEO H132 C13 single 1.089 0.010 0.989 0.005 -HEO C15 C14 double 1.340 0.020 1.340 0.020 -HEO H14 C14 single 1.082 0.013 0.975 0.010 -HEO C16 C15 single 1.510 0.020 1.510 0.020 -HEO C26 C15 single 1.500 0.020 1.500 0.020 -HEO C17 C16 single 1.524 0.020 1.524 0.020 -HEO H161 C16 single 1.089 0.010 0.989 0.005 -HEO H162 C16 single 1.089 0.010 0.989 0.005 -HEO C18 C17 single 1.510 0.020 1.510 0.020 -HEO H171 C17 single 1.089 0.010 0.989 0.005 -HEO H172 C17 single 1.089 0.010 0.989 0.005 -HEO C19 C18 double 1.340 0.020 1.340 0.020 -HEO H18 C18 single 1.082 0.013 0.975 0.010 -HEO C20 C19 single 1.510 0.020 1.510 0.020 -HEO C27 C19 single 1.500 0.020 1.500 0.020 -HEO C21 C20 single 1.524 0.020 1.524 0.020 -HEO H201 C20 single 1.089 0.010 0.989 0.005 -HEO H202 C20 single 1.089 0.010 0.989 0.005 -HEO C22 C21 single 1.510 0.020 1.510 0.020 -HEO H211 C21 single 1.089 0.010 0.989 0.005 -HEO H212 C21 single 1.089 0.010 0.989 0.005 -HEO C23 C22 double 1.340 0.020 1.340 0.020 -HEO H22 C22 single 1.082 0.013 0.975 0.010 -HEO C24 C23 single 1.500 0.020 1.500 0.020 -HEO C25 C23 single 1.500 0.020 1.500 0.020 -HEO H241 C24 single 1.089 0.010 0.989 0.005 -HEO H242 C24 single 1.089 0.010 0.989 0.005 -HEO H243 C24 single 1.089 0.010 0.989 0.005 -HEO H251 C25 single 1.089 0.010 0.989 0.005 -HEO H252 C25 single 1.089 0.010 0.989 0.005 -HEO H253 C25 single 1.089 0.010 0.989 0.005 -HEO H261 C26 single 1.089 0.010 0.989 0.005 -HEO H262 C26 single 1.089 0.010 0.989 0.005 -HEO H263 C26 single 1.089 0.010 0.989 0.005 -HEO H271 C27 single 1.089 0.010 0.989 0.005 -HEO H272 C27 single 1.089 0.010 0.989 0.005 -HEO H273 C27 single 1.089 0.010 0.989 0.005 +HEO FE NA SING n 2.04 0.09 2.04 0.09 +HEO FE NB SING n 2.04 0.09 2.04 0.09 +HEO FE NC SING n 2.04 0.09 2.04 0.09 +HEO FE ND SING n 2.04 0.09 2.04 0.09 +HEO CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEO CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEO CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEO CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HEO CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +HEO CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HEO CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEO CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEO NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEO NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HEO C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEO C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEO C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEO C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEO C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEO CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEO CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEO CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEO NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +HEO NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HEO C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +HEO C2B C3B DOUBLE y 1.375 0.0200 1.375 0.0200 +HEO C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HEO C3B C4B SINGLE y 1.381 0.0200 1.381 0.0200 +HEO C3B C11 SINGLE n 1.510 0.0100 1.510 0.0100 +HEO NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HEO NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEO C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HEO C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HEO C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HEO C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEO C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEO CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEO ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEO ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HEO C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEO C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEO C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEO C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEO C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEO CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEO CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEO CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEO CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEO C11 O11 SINGLE n 1.435 0.0123 1.435 0.0123 +HEO C11 C12 SINGLE n 1.523 0.0200 1.523 0.0200 +HEO C12 C13 SINGLE n 1.531 0.0110 1.531 0.0110 +HEO C13 C14 SINGLE n 1.501 0.0100 1.501 0.0100 +HEO C14 C15 DOUBLE n 1.334 0.0100 1.334 0.0100 +HEO C15 C16 SINGLE n 1.510 0.0101 1.510 0.0101 +HEO C15 C26 SINGLE n 1.506 0.0100 1.506 0.0100 +HEO C16 C17 SINGLE n 1.530 0.0200 1.530 0.0200 +HEO C17 C18 SINGLE n 1.499 0.0144 1.499 0.0144 +HEO C18 C19 DOUBLE n 1.334 0.0100 1.334 0.0100 +HEO C19 C20 SINGLE n 1.510 0.0101 1.510 0.0101 +HEO C19 C27 SINGLE n 1.506 0.0100 1.506 0.0100 +HEO C20 C21 SINGLE n 1.530 0.0200 1.530 0.0200 +HEO C21 C22 SINGLE n 1.499 0.0144 1.499 0.0144 +HEO C22 C23 DOUBLE n 1.327 0.0100 1.327 0.0100 +HEO C23 C24 SINGLE n 1.497 0.0185 1.497 0.0185 +HEO C23 C25 SINGLE n 1.497 0.0185 1.497 0.0185 +HEO CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEO CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEO CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEO CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEO CMA HA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMA HA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMA HA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEO CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEO CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEO CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEO CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEO CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEO CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEO CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEO CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEO CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEO CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEO CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEO C11 H11 SINGLE n 1.092 0.0100 0.995 0.0100 +HEO O11 HO1 SINGLE n 0.972 0.0180 0.853 0.0200 +HEO C12 H121 SINGLE n 1.092 0.0100 0.980 0.0168 +HEO C12 H122 SINGLE n 1.092 0.0100 0.980 0.0168 +HEO C13 H131 SINGLE n 1.092 0.0100 0.981 0.0200 +HEO C13 H132 SINGLE n 1.092 0.0100 0.981 0.0200 +HEO C14 H14 SINGLE n 1.085 0.0150 0.949 0.0200 +HEO C16 H161 SINGLE n 1.092 0.0100 0.979 0.0156 +HEO C16 H162 SINGLE n 1.092 0.0100 0.979 0.0156 +HEO C17 H171 SINGLE n 1.092 0.0100 0.978 0.0196 +HEO C17 H172 SINGLE n 1.092 0.0100 0.978 0.0196 +HEO C18 H18 SINGLE n 1.085 0.0150 0.949 0.0200 +HEO C20 H201 SINGLE n 1.092 0.0100 0.979 0.0156 +HEO C20 H202 SINGLE n 1.092 0.0100 0.979 0.0156 +HEO C21 H211 SINGLE n 1.092 0.0100 0.978 0.0196 +HEO C21 H212 SINGLE n 1.092 0.0100 0.978 0.0196 +HEO C22 H22 SINGLE n 1.085 0.0150 0.949 0.0200 +HEO C24 H241 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C24 H242 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C24 H243 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C25 H251 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C25 H252 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C25 H253 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C26 H261 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C26 H262 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C26 H263 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C27 H271 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C27 H272 SINGLE n 1.092 0.0100 0.969 0.0191 +HEO C27 H273 SINGLE n 1.092 0.0100 0.969 0.0191 loop_ _chem_comp_angle.comp_id @@ -404,229 +526,221 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEO O2D CGD O1D 123.000 3.000 -HEO O2D CGD CBD 118.500 3.000 -HEO O1D CGD CBD 118.500 3.000 -HEO CGD CBD HBD1 109.470 3.000 -HEO CGD CBD HBD2 109.470 3.000 -HEO CGD CBD CAD 109.470 3.000 -HEO HBD1 CBD HBD2 107.900 3.000 -HEO HBD1 CBD CAD 109.470 3.000 -HEO HBD2 CBD CAD 109.470 3.000 -HEO CBD CAD HAD1 109.470 3.000 -HEO CBD CAD HAD2 109.470 3.000 -HEO CBD CAD C3D 109.470 3.000 -HEO HAD1 CAD HAD2 107.900 3.000 -HEO HAD1 CAD C3D 109.470 3.000 -HEO HAD2 CAD C3D 109.470 3.000 -HEO CAD C3D C2D 126.000 3.000 -HEO CAD C3D C4D 126.000 3.000 -HEO C2D C3D C4D 108.000 3.000 -HEO C3D C2D CMD 126.000 3.000 -HEO C3D C2D C1D 108.000 3.000 -HEO CMD C2D C1D 126.000 3.000 -HEO C2D CMD HMD3 109.470 3.000 -HEO C2D CMD HMD2 109.470 3.000 -HEO C2D CMD HMD1 109.470 3.000 -HEO HMD3 CMD HMD2 109.470 3.000 -HEO HMD3 CMD HMD1 109.470 3.000 -HEO HMD2 CMD HMD1 109.470 3.000 -HEO C2D C1D CHD 117.000 3.000 -HEO C2D C1D ND 108.000 3.000 -HEO CHD C1D ND 108.000 3.000 -HEO C1D CHD HHD 120.000 3.000 -HEO C1D CHD C4C 120.000 3.000 -HEO HHD CHD C4C 120.000 3.000 -HEO C3D C4D CHA 117.000 3.000 -HEO C3D C4D ND 108.000 3.000 -HEO CHA C4D ND 108.000 3.000 -HEO C4D CHA HHA 120.000 3.000 -HEO C4D CHA C1A 120.000 3.000 -HEO HHA CHA C1A 120.000 3.000 -HEO C4D ND FE 109.500 3.000 -HEO C4D ND C1D 109.500 3.000 -HEO FE ND C1D 109.500 3.000 -HEO ND FE NC 90.000 3.000 -HEO ND FE NA 90.000 3.000 -HEO ND FE NB 90.000 3.000 -HEO NC FE NA 90.000 3.000 -HEO NC FE NB 90.000 3.000 -HEO NA FE NB 90.000 3.000 -HEO FE NC C4C 109.500 3.000 -HEO FE NC C1C 109.500 3.000 -HEO C4C NC C1C 109.500 3.000 -HEO NC C4C C3C 108.000 3.000 -HEO NC C4C CHD 108.000 3.000 -HEO C3C C4C CHD 117.000 3.000 -HEO C4C C3C CAC 117.000 3.000 -HEO C4C C3C C2C 108.000 3.000 -HEO CAC C3C C2C 117.000 3.000 -HEO C3C CAC HAC 120.000 3.000 -HEO C3C CAC CBC 120.000 3.000 -HEO HAC CAC CBC 120.000 3.000 -HEO CAC CBC HBC2 120.000 3.000 -HEO CAC CBC HBC1 120.000 3.000 -HEO HBC2 CBC HBC1 120.000 3.000 -HEO C3C C2C CMC 126.000 3.000 -HEO C3C C2C C1C 108.000 3.000 -HEO CMC C2C C1C 126.000 3.000 -HEO C2C CMC HMC3 109.470 3.000 -HEO C2C CMC HMC2 109.470 3.000 -HEO C2C CMC HMC1 109.470 3.000 -HEO HMC3 CMC HMC2 109.470 3.000 -HEO HMC3 CMC HMC1 109.470 3.000 -HEO HMC2 CMC HMC1 109.470 3.000 -HEO C2C C1C CHC 117.000 3.000 -HEO C2C C1C NC 108.000 3.000 -HEO CHC C1C NC 108.000 3.000 -HEO C1C CHC HHC 120.000 3.000 -HEO C1C CHC C4B 120.000 3.000 -HEO HHC CHC C4B 120.000 3.000 -HEO FE NA C4A 109.500 3.000 -HEO FE NA C1A 109.500 3.000 -HEO C4A NA C1A 109.500 3.000 -HEO NA C4A C3A 108.000 3.000 -HEO NA C4A CHB 108.000 3.000 -HEO C3A C4A CHB 117.000 3.000 -HEO C4A C3A CMA 126.000 3.000 -HEO C4A C3A C2A 108.000 3.000 -HEO CMA C3A C2A 126.000 3.000 -HEO C3A CMA HA3 109.470 3.000 -HEO C3A CMA HA2 109.470 3.000 -HEO C3A CMA HA1 109.470 3.000 -HEO HA3 CMA HA2 109.470 3.000 -HEO HA3 CMA HA1 109.470 3.000 -HEO HA2 CMA HA1 109.470 3.000 -HEO C3A C2A CAA 126.000 3.000 -HEO C3A C2A C1A 108.000 3.000 -HEO CAA C2A C1A 126.000 3.000 -HEO C2A CAA HAA1 109.470 3.000 -HEO C2A CAA HAA2 109.470 3.000 -HEO C2A CAA CBA 109.470 3.000 -HEO HAA1 CAA HAA2 107.900 3.000 -HEO HAA1 CAA CBA 109.470 3.000 -HEO HAA2 CAA CBA 109.470 3.000 -HEO CAA CBA HBA1 109.470 3.000 -HEO CAA CBA HBA2 109.470 3.000 -HEO CAA CBA CGA 109.470 3.000 -HEO HBA1 CBA HBA2 107.900 3.000 -HEO HBA1 CBA CGA 109.470 3.000 -HEO HBA2 CBA CGA 109.470 3.000 -HEO CBA CGA O2A 118.500 3.000 -HEO CBA CGA O1A 118.500 3.000 -HEO O2A CGA O1A 123.000 3.000 -HEO C2A C1A CHA 117.000 3.000 -HEO C2A C1A NA 108.000 3.000 -HEO CHA C1A NA 108.000 3.000 -HEO FE NB C4B 109.500 3.000 -HEO FE NB C1B 109.500 3.000 -HEO C4B NB C1B 109.500 3.000 -HEO NB C4B C3B 108.000 3.000 -HEO NB C4B CHC 108.000 3.000 -HEO C3B C4B CHC 117.000 3.000 -HEO C4B C3B C2B 108.000 3.000 -HEO C4B C3B C11 126.000 3.000 -HEO C2B C3B C11 126.000 3.000 -HEO C3B C2B CMB 126.000 3.000 -HEO C3B C2B C1B 108.000 3.000 -HEO CMB C2B C1B 126.000 3.000 -HEO C2B CMB HMB3 109.470 3.000 -HEO C2B CMB HMB2 109.470 3.000 -HEO C2B CMB HMB1 109.470 3.000 -HEO HMB3 CMB HMB2 109.470 3.000 -HEO HMB3 CMB HMB1 109.470 3.000 -HEO HMB2 CMB HMB1 109.470 3.000 -HEO C2B C1B CHB 117.000 3.000 -HEO C2B C1B NB 108.000 3.000 -HEO CHB C1B NB 108.000 3.000 -HEO C1B CHB HHB 120.000 3.000 -HEO C1B CHB C4A 120.000 3.000 -HEO HHB CHB C4A 120.000 3.000 -HEO C3B C11 H11 109.470 3.000 -HEO C3B C11 O11 109.500 3.000 -HEO C3B C11 C12 109.470 3.000 -HEO H11 C11 O11 109.470 3.000 -HEO H11 C11 C12 108.340 3.000 -HEO O11 C11 C12 109.470 3.000 -HEO C11 O11 HO1 109.470 3.000 -HEO C11 C12 H121 109.470 3.000 -HEO C11 C12 H122 109.470 3.000 -HEO C11 C12 C13 111.000 3.000 -HEO H121 C12 H122 107.900 3.000 -HEO H121 C12 C13 109.470 3.000 -HEO H122 C12 C13 109.470 3.000 -HEO C12 C13 H131 109.470 3.000 -HEO C12 C13 H132 109.470 3.000 -HEO C12 C13 C14 109.470 3.000 -HEO H131 C13 H132 107.900 3.000 -HEO H131 C13 C14 109.470 3.000 -HEO H132 C13 C14 109.470 3.000 -HEO C13 C14 H14 120.000 3.000 -HEO C13 C14 C15 120.500 3.000 -HEO H14 C14 C15 120.000 3.000 -HEO C14 C15 C26 120.000 3.000 -HEO C14 C15 C16 120.000 3.000 -HEO C26 C15 C16 120.000 3.000 -HEO C15 C26 H263 109.470 3.000 -HEO C15 C26 H262 109.470 3.000 -HEO C15 C26 H261 109.470 3.000 -HEO H263 C26 H262 109.470 3.000 -HEO H263 C26 H261 109.470 3.000 -HEO H262 C26 H261 109.470 3.000 -HEO C15 C16 H161 109.470 3.000 -HEO C15 C16 H162 109.470 3.000 -HEO C15 C16 C17 109.470 3.000 -HEO H161 C16 H162 107.900 3.000 -HEO H161 C16 C17 109.470 3.000 -HEO H162 C16 C17 109.470 3.000 -HEO C16 C17 H171 109.470 3.000 -HEO C16 C17 H172 109.470 3.000 -HEO C16 C17 C18 109.470 3.000 -HEO H171 C17 H172 107.900 3.000 -HEO H171 C17 C18 109.470 3.000 -HEO H172 C17 C18 109.470 3.000 -HEO C17 C18 H18 120.000 3.000 -HEO C17 C18 C19 120.500 3.000 -HEO H18 C18 C19 120.000 3.000 -HEO C18 C19 C27 120.000 3.000 -HEO C18 C19 C20 120.000 3.000 -HEO C27 C19 C20 120.000 3.000 -HEO C19 C27 H273 109.470 3.000 -HEO C19 C27 H272 109.470 3.000 -HEO C19 C27 H271 109.470 3.000 -HEO H273 C27 H272 109.470 3.000 -HEO H273 C27 H271 109.470 3.000 -HEO H272 C27 H271 109.470 3.000 -HEO C19 C20 H201 109.470 3.000 -HEO C19 C20 H202 109.470 3.000 -HEO C19 C20 C21 109.470 3.000 -HEO H201 C20 H202 107.900 3.000 -HEO H201 C20 C21 109.470 3.000 -HEO H202 C20 C21 109.470 3.000 -HEO C20 C21 H211 109.470 3.000 -HEO C20 C21 H212 109.470 3.000 -HEO C20 C21 C22 109.470 3.000 -HEO H211 C21 H212 107.900 3.000 -HEO H211 C21 C22 109.470 3.000 -HEO H212 C21 C22 109.470 3.000 -HEO C21 C22 H22 120.000 3.000 -HEO C21 C22 C23 120.500 3.000 -HEO H22 C22 C23 120.000 3.000 -HEO C22 C23 C25 120.000 3.000 -HEO C22 C23 C24 120.000 3.000 -HEO C25 C23 C24 120.000 3.000 -HEO C23 C25 H253 109.470 3.000 -HEO C23 C25 H252 109.470 3.000 -HEO C23 C25 H251 109.470 3.000 -HEO H253 C25 H252 109.470 3.000 -HEO H253 C25 H251 109.470 3.000 -HEO H252 C25 H251 109.470 3.000 -HEO C23 C24 H243 109.470 3.000 -HEO C23 C24 H242 109.470 3.000 -HEO C23 C24 H241 109.470 3.000 -HEO H243 C24 H242 109.470 3.000 -HEO H243 C24 H241 109.470 3.000 -HEO H242 C24 H241 109.470 3.000 +HEO C1A CHA C4D 124.237 3.00 +HEO C1A CHA HHA 117.882 3.00 +HEO C4D CHA HHA 117.882 3.00 +HEO C4A CHB C1B 124.237 3.00 +HEO C4A CHB HHB 117.882 3.00 +HEO C1B CHB HHB 117.882 3.00 +HEO C4B CHC C1C 124.237 3.00 +HEO C4B CHC HHC 117.882 3.00 +HEO C1C CHC HHC 117.882 3.00 +HEO C4C CHD C1D 124.237 3.00 +HEO C4C CHD HHD 117.882 3.00 +HEO C1D CHD HHD 117.882 3.00 +HEO C1A NA C4A 105.249 3.00 +HEO CHA C1A NA 122.751 3.00 +HEO CHA C1A C2A 128.506 3.00 +HEO NA C1A C2A 108.743 1.50 +HEO C1A C2A C3A 108.632 3.00 +HEO C1A C2A CAA 125.377 3.00 +HEO C3A C2A CAA 125.990 1.50 +HEO C2A C3A C4A 108.632 3.00 +HEO C2A C3A CMA 124.744 3.00 +HEO C4A C3A CMA 126.624 1.50 +HEO CHB C4A NA 122.751 3.00 +HEO CHB C4A C3A 128.506 3.00 +HEO NA C4A C3A 108.743 1.50 +HEO C3A CMA HA1 109.572 1.50 +HEO C3A CMA HA2 109.572 1.50 +HEO C3A CMA HA3 109.572 1.50 +HEO HA1 CMA HA2 109.322 1.87 +HEO HA1 CMA HA3 109.322 1.87 +HEO HA2 CMA HA3 109.322 1.87 +HEO C2A CAA CBA 113.932 3.00 +HEO C2A CAA HAA1 109.001 1.50 +HEO C2A CAA HAA2 109.001 1.50 +HEO CBA CAA HAA1 108.631 1.50 +HEO CBA CAA HAA2 108.631 1.50 +HEO HAA1 CAA HAA2 107.419 2.31 +HEO CAA CBA CGA 114.716 3.00 +HEO CAA CBA HBA1 108.790 1.50 +HEO CAA CBA HBA2 108.790 1.50 +HEO CGA CBA HBA1 108.586 1.50 +HEO CGA CBA HBA2 108.586 1.50 +HEO HBA1 CBA HBA2 107.505 1.50 +HEO CBA CGA O1A 117.968 3.00 +HEO CBA CGA O2A 117.968 3.00 +HEO O1A CGA O2A 124.063 1.82 +HEO C1B NB C4B 105.249 3.00 +HEO CHB C1B NB 122.751 3.00 +HEO CHB C1B C2B 128.506 3.00 +HEO NB C1B C2B 108.743 1.50 +HEO C1B C2B C3B 108.632 3.00 +HEO C1B C2B CMB 126.744 1.50 +HEO C3B C2B CMB 124.624 3.00 +HEO C2B C3B C4B 108.632 3.00 +HEO C2B C3B C11 125.684 3.00 +HEO C4B C3B C11 125.684 3.00 +HEO CHC C4B NB 122.751 3.00 +HEO CHC C4B C3B 128.506 3.00 +HEO NB C4B C3B 108.743 1.50 +HEO C2B CMB HMB1 109.572 1.50 +HEO C2B CMB HMB2 109.572 1.50 +HEO C2B CMB HMB3 109.572 1.50 +HEO HMB1 CMB HMB2 109.322 1.87 +HEO HMB1 CMB HMB3 109.322 1.87 +HEO HMB2 CMB HMB3 109.322 1.87 +HEO C1C NC C4C 105.796 3.00 +HEO CHC C1C NC 122.477 3.00 +HEO CHC C1C C2C 128.232 3.00 +HEO NC C1C C2C 109.291 1.50 +HEO C1C C2C C3C 108.186 3.00 +HEO C1C C2C CMC 126.778 1.50 +HEO C3C C2C CMC 125.036 3.00 +HEO C2C C3C C4C 107.432 3.00 +HEO C2C C3C CAC 125.770 3.00 +HEO C4C C3C CAC 126.798 3.00 +HEO CHD C4C NC 121.757 3.00 +HEO CHD C4C C3C 128.949 3.00 +HEO NC C4C C3C 109.294 2.29 +HEO C2C CMC HMC1 109.572 1.50 +HEO C2C CMC HMC2 109.572 1.50 +HEO C2C CMC HMC3 109.572 1.50 +HEO HMC1 CMC HMC2 109.322 1.87 +HEO HMC1 CMC HMC3 109.322 1.87 +HEO HMC2 CMC HMC3 109.322 1.87 +HEO C3C CAC CBC 127.109 3.00 +HEO C3C CAC HAC 116.019 1.61 +HEO CBC CAC HAC 116.872 2.59 +HEO CAC CBC HBC1 119.970 1.50 +HEO CAC CBC HBC2 119.970 1.50 +HEO HBC1 CBC HBC2 120.061 1.50 +HEO C1D ND C4D 105.249 3.00 +HEO CHD C1D ND 122.751 3.00 +HEO CHD C1D C2D 128.506 3.00 +HEO ND C1D C2D 108.743 1.50 +HEO C1D C2D C3D 108.632 3.00 +HEO C1D C2D CMD 126.624 1.50 +HEO C3D C2D CMD 124.744 3.00 +HEO C2D C3D C4D 108.632 3.00 +HEO C2D C3D CAD 125.990 1.50 +HEO C4D C3D CAD 125.377 3.00 +HEO CHA C4D ND 122.751 3.00 +HEO CHA C4D C3D 128.506 3.00 +HEO ND C4D C3D 108.743 1.50 +HEO C2D CMD HMD1 109.572 1.50 +HEO C2D CMD HMD2 109.572 1.50 +HEO C2D CMD HMD3 109.572 1.50 +HEO HMD1 CMD HMD2 109.322 1.87 +HEO HMD1 CMD HMD3 109.322 1.87 +HEO HMD2 CMD HMD3 109.322 1.87 +HEO C3D CAD CBD 113.932 3.00 +HEO C3D CAD HAD1 109.001 1.50 +HEO C3D CAD HAD2 109.001 1.50 +HEO CBD CAD HAD1 108.631 1.50 +HEO CBD CAD HAD2 108.631 1.50 +HEO HAD1 CAD HAD2 107.419 2.31 +HEO CAD CBD CGD 114.716 3.00 +HEO CAD CBD HBD1 108.790 1.50 +HEO CAD CBD HBD2 108.790 1.50 +HEO CGD CBD HBD1 108.586 1.50 +HEO CGD CBD HBD2 108.586 1.50 +HEO HBD1 CBD HBD2 107.505 1.50 +HEO CBD CGD O1D 117.968 3.00 +HEO CBD CGD O2D 117.968 3.00 +HEO O1D CGD O2D 124.063 1.82 +HEO C3B C11 O11 108.273 2.37 +HEO C3B C11 C12 111.578 1.85 +HEO C3B C11 H11 108.777 1.50 +HEO O11 C11 C12 110.778 3.00 +HEO O11 C11 H11 108.156 1.50 +HEO C12 C11 H11 107.263 1.50 +HEO C11 O11 HO1 108.896 3.00 +HEO C11 C12 C13 113.393 3.00 +HEO C11 C12 H121 108.970 1.50 +HEO C11 C12 H122 108.970 1.50 +HEO C13 C12 H121 108.873 1.50 +HEO C13 C12 H122 108.873 1.50 +HEO H121 C12 H122 107.693 2.03 +HEO C12 C13 C14 113.337 3.00 +HEO C12 C13 H131 108.870 1.50 +HEO C12 C13 H132 108.870 1.50 +HEO C14 C13 H131 109.189 1.50 +HEO C14 C13 H132 109.189 1.50 +HEO H131 C13 H132 107.682 2.95 +HEO C13 C14 C15 128.138 1.50 +HEO C13 C14 H14 115.645 2.32 +HEO C15 C14 H14 116.218 1.50 +HEO C14 C15 C16 121.019 1.50 +HEO C14 C15 C26 123.875 1.50 +HEO C16 C15 C26 115.106 1.50 +HEO C15 C16 C17 113.569 3.00 +HEO C15 C16 H161 108.787 1.50 +HEO C15 C16 H162 108.787 1.50 +HEO C17 C16 H161 108.900 1.50 +HEO C17 C16 H162 108.900 1.50 +HEO H161 C16 H162 107.670 1.50 +HEO C16 C17 C18 112.257 3.00 +HEO C16 C17 H171 109.163 1.50 +HEO C16 C17 H172 109.163 1.50 +HEO C18 C17 H171 109.189 1.50 +HEO C18 C17 H172 109.189 1.50 +HEO H171 C17 H172 107.682 2.95 +HEO C17 C18 C19 128.138 1.50 +HEO C17 C18 H18 115.645 2.32 +HEO C19 C18 H18 116.218 1.50 +HEO C18 C19 C20 121.019 1.50 +HEO C18 C19 C27 123.875 1.50 +HEO C20 C19 C27 115.106 1.50 +HEO C19 C20 C21 113.569 3.00 +HEO C19 C20 H201 108.787 1.50 +HEO C19 C20 H202 108.787 1.50 +HEO C21 C20 H201 108.900 1.50 +HEO C21 C20 H202 108.900 1.50 +HEO H201 C20 H202 107.670 1.50 +HEO C20 C21 C22 112.257 3.00 +HEO C20 C21 H211 109.163 1.50 +HEO C20 C21 H212 109.163 1.50 +HEO C22 C21 H211 109.189 1.50 +HEO C22 C21 H212 109.189 1.50 +HEO H211 C21 H212 107.682 2.95 +HEO C21 C22 C23 128.168 1.83 +HEO C21 C22 H22 115.670 2.32 +HEO C23 C22 H22 116.162 1.50 +HEO C22 C23 C24 122.695 2.79 +HEO C22 C23 C25 122.691 2.79 +HEO C24 C23 C25 114.605 1.50 +HEO C23 C24 H241 109.631 1.50 +HEO C23 C24 H242 109.631 1.50 +HEO C23 C24 H243 109.631 1.50 +HEO H241 C24 H242 109.310 2.16 +HEO H241 C24 H243 109.310 2.16 +HEO H242 C24 H243 109.310 2.16 +HEO C23 C25 H251 109.631 1.50 +HEO C23 C25 H252 109.631 1.50 +HEO C23 C25 H253 109.631 1.50 +HEO H251 C25 H252 109.310 2.16 +HEO H251 C25 H253 109.310 2.16 +HEO H252 C25 H253 109.310 2.16 +HEO C15 C26 H261 109.593 1.50 +HEO C15 C26 H262 109.593 1.50 +HEO C15 C26 H263 109.593 1.50 +HEO H261 C26 H262 109.310 2.16 +HEO H261 C26 H263 109.310 2.16 +HEO H262 C26 H263 109.310 2.16 +HEO C19 C27 H271 109.593 1.50 +HEO C19 C27 H272 109.593 1.50 +HEO C19 C27 H273 109.593 1.50 +HEO H271 C27 H272 109.310 2.16 +HEO H271 C27 H273 109.310 2.16 +HEO H272 C27 H273 109.310 2.16 +HEO NB FE NA 90.000 6.00 +HEO NB FE NC 90.000 6.00 +HEO NB FE ND 180.00 6.000 +HEO NA FE NC 180.00 6.000 +HEO NA FE ND 90.000 6.00 +HEO NC FE ND 90.000 6.00 loop_ _chem_comp_tor.comp_id @@ -638,68 +752,89 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEO var_1 O2D CGD CBD CAD -104.450 20.000 3 -HEO var_2 CGD CBD CAD C3D -171.675 20.000 3 -HEO var_3 CBD CAD C3D C4D -114.102 20.000 2 -HEO CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEO var_4 C3D C2D CMD HMD1 -140.624 20.000 1 -HEO CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEO var_5 C2D C1D CHD C4C -177.833 20.000 1 -HEO var_6 C1D CHD C4C NC -0.136 20.000 1 -HEO CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEO var_7 C3D C4D CHA C1A 179.811 20.000 1 -HEO var_8 C4D CHA C1A C2A 179.527 20.000 1 -HEO CONST_4 C3D C4D ND FE 0.000 0.000 0 -HEO CONST_5 C4D ND C1D C2D 2.175 0.000 0 -HEO var_9 C4D ND FE NB 97.991 20.000 1 -HEO var_10 ND FE NC C4C 20.959 20.000 1 -HEO CONST_6 FE NC C1C C2C 0.000 0.000 0 -HEO CONST_7 FE NC C4C C3C 0.000 0.000 0 -HEO CONST_8 NC C4C C3C C2C 0.000 0.000 0 -HEO var_11 C4C C3C CAC CBC -110.886 20.000 1 -HEO CONST_9 C3C CAC CBC HBC1 179.994 0.000 0 -HEO CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -HEO var_12 C3C C2C CMC HMC1 156.812 20.000 1 -HEO CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -HEO var_13 C2C C1C CHC C4B -176.898 20.000 1 -HEO var_14 C1C CHC C4B NB -0.382 20.000 1 -HEO var_15 ND FE NA C4A 177.931 20.000 1 -HEO CONST_12 FE NA C1A C2A 0.000 0.000 0 -HEO CONST_13 FE NA C4A C3A 0.000 0.000 0 -HEO CONST_14 NA C4A C3A C2A 0.000 0.000 0 -HEO var_16 C4A C3A CMA HA1 143.855 20.000 1 -HEO CONST_15 C4A C3A C2A C1A 0.000 0.000 0 -HEO var_17 C3A C2A CAA CBA 105.242 20.000 2 -HEO var_18 C2A CAA CBA CGA 144.663 20.000 3 -HEO var_19 CAA CBA CGA O1A -48.442 20.000 3 -HEO CONST_16 C3A C2A C1A CHA 180.000 0.000 0 -HEO var_20 ND FE NB C4B 92.122 20.000 1 -HEO CONST_17 FE NB C1B C2B 0.000 0.000 0 -HEO CONST_18 FE NB C4B C3B 0.000 0.000 0 -HEO CONST_19 NB C4B C3B C11 180.000 0.000 0 -HEO CONST_20 C4B C3B C2B C1B 0.000 0.000 0 -HEO var_21 C3B C2B CMB HMB1 -131.495 20.000 1 -HEO CONST_21 C3B C2B C1B CHB 180.000 0.000 0 -HEO var_22 C2B C1B CHB C4A -176.656 20.000 1 -HEO var_23 C1B CHB C4A NA 0.681 20.000 1 -HEO var_24 C4B C3B C11 C12 88.221 20.000 1 -HEO var_25 C3B C11 O11 HO1 -159.639 20.000 1 -HEO var_26 C3B C11 C12 C13 -173.109 20.000 3 -HEO var_27 C11 C12 C13 C14 -175.644 20.000 3 -HEO var_28 C12 C13 C14 C15 89.023 20.000 1 -HEO CONST_22 C13 C14 C15 C16 13.095 0.000 0 -HEO var_29 C14 C15 C26 H261 -50.274 20.000 1 -HEO var_30 C14 C15 C16 C17 179.852 20.000 3 -HEO var_31 C15 C16 C17 C18 -94.157 20.000 3 -HEO var_32 C16 C17 C18 C19 -73.691 20.000 1 -HEO CONST_23 C17 C18 C19 C20 90.194 0.000 0 -HEO var_33 C18 C19 C27 H271 16.417 20.000 1 -HEO var_34 C18 C19 C20 C21 0.061 20.000 3 -HEO var_35 C19 C20 C21 C22 179.125 20.000 3 -HEO var_36 C20 C21 C22 C23 128.305 20.000 1 -HEO CONST_24 C21 C22 C23 C24 -104.628 0.000 0 -HEO var_37 C22 C23 C25 H251 62.373 20.000 1 -HEO var_38 C22 C23 C24 H241 63.938 20.000 1 +HEO sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HEO sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HEO sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HEO sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HEO sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEO sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HEO const_15 C2B C1B NB C4B 0.000 0.0 1 +HEO const_91 C3B C4B NB C1B 0.000 0.0 1 +HEO const_17 NB C1B C2B C3B 0.000 0.0 1 +HEO const_20 CHB C1B C2B CMB 0.000 0.0 1 +HEO const_21 C1B C2B C3B C4B 0.000 0.0 1 +HEO const_24 CMB C2B C3B C11 0.000 0.0 1 +HEO sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +HEO const_25 C2B C3B C4B NB 0.000 0.0 1 +HEO const_28 C11 C3B C4B CHC 0.000 0.0 1 +HEO sp2_sp3_25 C2B C3B C11 O11 150.000 20.0 6 +HEO sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HEO sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HEO sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HEO sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HEO const_29 C2C C1C NC C4C 0.000 0.0 1 +HEO const_93 C3C C4C NC C1C 0.000 0.0 1 +HEO const_31 NC C1C C2C C3C 0.000 0.0 1 +HEO const_34 CHC C1C C2C CMC 0.000 0.0 1 +HEO const_35 C1C C2C C3C C4C 0.000 0.0 1 +HEO const_38 CMC C2C C3C CAC 0.000 0.0 1 +HEO sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 +HEO const_39 C2C C3C C4C NC 0.000 0.0 1 +HEO const_42 CAC C3C C4C CHD 0.000 0.0 1 +HEO sp2_sp2_95 C2C C3C CAC CBC 180.000 5.0 2 +HEO sp2_sp2_98 C4C C3C CAC HAC 180.000 5.0 2 +HEO sp2_sp2_99 C3C CAC CBC HBC1 180.000 5.0 2 +HEO sp2_sp2_102 HAC CAC CBC HBC2 180.000 5.0 2 +HEO const_43 C2D C1D ND C4D 0.000 0.0 1 +HEO const_103 C3D C4D ND C1D 0.000 0.0 1 +HEO sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HEO sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HEO sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HEO sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HEO const_45 ND C1D C2D C3D 0.000 0.0 1 +HEO const_48 CHD C1D C2D CMD 0.000 0.0 1 +HEO const_49 C1D C2D C3D C4D 0.000 0.0 1 +HEO const_52 CMD C2D C3D CAD 0.000 0.0 1 +HEO sp2_sp3_37 C1D C2D CMD HMD1 150.000 20.0 6 +HEO const_53 C2D C3D C4D ND 0.000 0.0 1 +HEO const_56 CAD C3D C4D CHA 0.000 0.0 1 +HEO sp2_sp3_44 C2D C3D CAD CBD -90.000 20.0 6 +HEO sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HEO sp2_sp3_50 O1D CGD CBD CAD 120.000 20.0 6 +HEO sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HEO sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HEO sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HEO sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HEO sp3_sp3_20 C12 C11 O11 HO1 60.000 10.0 3 +HEO sp3_sp3_25 O11 C11 C12 C13 60.000 10.0 3 +HEO sp3_sp3_31 C11 C12 C13 C14 180.000 10.0 3 +HEO sp2_sp3_56 C15 C14 C13 C12 120.000 20.0 6 +HEO sp2_sp2_105 C13 C14 C15 C16 180.000 5.0 2 +HEO sp2_sp2_108 H14 C14 C15 C26 180.000 5.0 2 +HEO sp2_sp3_62 C14 C15 C16 C17 120.000 20.0 6 +HEO sp2_sp3_67 C14 C15 C26 H261 0.000 20.0 6 +HEO sp3_sp3_40 C15 C16 C17 C18 180.000 10.0 3 +HEO sp2_sp3_74 C19 C18 C17 C16 120.000 20.0 6 +HEO sp2_sp2_109 C17 C18 C19 C20 180.000 5.0 2 +HEO sp2_sp2_112 H18 C18 C19 C27 180.000 5.0 2 +HEO sp2_sp3_80 C18 C19 C20 C21 120.000 20.0 6 +HEO sp2_sp3_85 C18 C19 C27 H271 0.000 20.0 6 +HEO const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HEO const_89 C3A C4A NA C1A 0.000 0.0 1 +HEO sp3_sp3_49 C19 C20 C21 C22 180.000 10.0 3 +HEO sp2_sp3_92 C23 C22 C21 C20 120.000 20.0 6 +HEO sp2_sp2_113 C21 C22 C23 C24 180.000 5.0 2 +HEO sp2_sp2_116 H22 C22 C23 C25 180.000 5.0 2 +HEO sp2_sp3_97 C22 C23 C24 H241 0.000 20.0 6 +HEO sp2_sp3_103 C22 C23 C25 H251 0.000 20.0 6 +HEO const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HEO const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HEO sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HEO const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HEO const_10 CAA C2A C3A CMA 0.000 0.0 1 +HEO const_11 C2A C3A C4A NA 0.000 0.0 1 +HEO const_14 CMA C3A C4A CHB 0.000 0.0 1 +HEO sp2_sp3_7 C2A C3A CMA HA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -709,107 +844,145 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HEO chir_01 NA FE C1A C4A positiv -HEO chir_02 NB FE C1B C4B positiv -HEO chir_03 NC FE C1C C4C positiv -HEO chir_04 ND FE C1D C4D positiv -HEO chir_05 C11 C3B O11 C12 negativ +HEO chir_1 C11 O11 C3B C12 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEO plan-1 CHA 0.020 -HEO plan-1 C1A 0.020 -HEO plan-1 C4D 0.020 -HEO plan-1 HHA 0.020 -HEO plan-2 CHB 0.020 -HEO plan-2 C4A 0.020 -HEO plan-2 C1B 0.020 -HEO plan-2 HHB 0.020 -HEO plan-3 CHC 0.020 -HEO plan-3 C4B 0.020 -HEO plan-3 C1C 0.020 -HEO plan-3 HHC 0.020 -HEO plan-4 CHD 0.020 -HEO plan-4 C4C 0.020 -HEO plan-4 C1D 0.020 -HEO plan-4 HHD 0.020 -HEO plan-5 C1A 0.020 -HEO plan-5 CHA 0.020 -HEO plan-5 NA 0.020 -HEO plan-5 C2A 0.020 -HEO plan-5 C3A 0.020 -HEO plan-5 C4A 0.020 -HEO plan-5 CAA 0.020 -HEO plan-5 CMA 0.020 -HEO plan-5 CHB 0.020 -HEO plan-5 HHA 0.020 -HEO plan-5 HHB 0.020 -HEO plan-6 CGA 0.020 -HEO plan-6 CBA 0.020 -HEO plan-6 O1A 0.020 -HEO plan-6 O2A 0.020 -HEO plan-7 C1B 0.020 -HEO plan-7 CHB 0.020 -HEO plan-7 NB 0.020 -HEO plan-7 C2B 0.020 -HEO plan-7 C3B 0.020 -HEO plan-7 C4B 0.020 -HEO plan-7 CMB 0.020 -HEO plan-7 C11 0.020 -HEO plan-7 CHC 0.020 -HEO plan-7 HHB 0.020 -HEO plan-7 HHC 0.020 -HEO plan-8 C1C 0.020 -HEO plan-8 CHC 0.020 -HEO plan-8 NC 0.020 -HEO plan-8 C2C 0.020 -HEO plan-8 C3C 0.020 -HEO plan-8 C4C 0.020 -HEO plan-8 CMC 0.020 -HEO plan-8 CAC 0.020 -HEO plan-8 CHD 0.020 -HEO plan-8 HHC 0.020 -HEO plan-8 HAC 0.020 -HEO plan-8 HHD 0.020 -HEO plan-9 CAC 0.020 -HEO plan-9 C3C 0.020 -HEO plan-9 CBC 0.020 -HEO plan-9 HAC 0.020 -HEO plan-9 HBC1 0.020 -HEO plan-9 HBC2 0.020 -HEO plan-10 C1D 0.020 -HEO plan-10 CHD 0.020 -HEO plan-10 ND 0.020 -HEO plan-10 C2D 0.020 -HEO plan-10 C3D 0.020 -HEO plan-10 C4D 0.020 -HEO plan-10 CMD 0.020 -HEO plan-10 CAD 0.020 -HEO plan-10 CHA 0.020 -HEO plan-10 HHD 0.020 -HEO plan-10 HHA 0.020 -HEO plan-11 CGD 0.020 -HEO plan-11 CBD 0.020 -HEO plan-11 O1D 0.020 -HEO plan-11 O2D 0.020 -HEO plan-12 C14 0.020 -HEO plan-12 C13 0.020 -HEO plan-12 C15 0.020 -HEO plan-12 H14 0.020 -HEO plan-12 C16 0.020 -HEO plan-12 C26 0.020 -HEO plan-13 C18 0.020 -HEO plan-13 C17 0.020 -HEO plan-13 C19 0.020 -HEO plan-13 H18 0.020 -HEO plan-13 C20 0.020 -HEO plan-13 C27 0.020 -HEO plan-14 C22 0.020 -HEO plan-14 C21 0.020 -HEO plan-14 C23 0.020 -HEO plan-14 H22 0.020 -HEO plan-14 C24 0.020 -HEO plan-14 C25 0.020 +HEO plan-1 C11 0.020 +HEO plan-1 C1B 0.020 +HEO plan-1 C2B 0.020 +HEO plan-1 C3B 0.020 +HEO plan-1 C4B 0.020 +HEO plan-1 CHB 0.020 +HEO plan-1 CHC 0.020 +HEO plan-1 CMB 0.020 +HEO plan-1 NB 0.020 +HEO plan-2 C1C 0.020 +HEO plan-2 C2C 0.020 +HEO plan-2 C3C 0.020 +HEO plan-2 C4C 0.020 +HEO plan-2 CAC 0.020 +HEO plan-2 CHC 0.020 +HEO plan-2 CHD 0.020 +HEO plan-2 CMC 0.020 +HEO plan-2 NC 0.020 +HEO plan-3 C1D 0.020 +HEO plan-3 C2D 0.020 +HEO plan-3 C3D 0.020 +HEO plan-3 C4D 0.020 +HEO plan-3 CAD 0.020 +HEO plan-3 CHA 0.020 +HEO plan-3 CHD 0.020 +HEO plan-3 CMD 0.020 +HEO plan-3 ND 0.020 +HEO plan-4 C1A 0.020 +HEO plan-4 C2A 0.020 +HEO plan-4 C3A 0.020 +HEO plan-4 C4A 0.020 +HEO plan-4 CAA 0.020 +HEO plan-4 CHA 0.020 +HEO plan-4 CHB 0.020 +HEO plan-4 CMA 0.020 +HEO plan-4 NA 0.020 +HEO plan-5 C1A 0.020 +HEO plan-5 C4D 0.020 +HEO plan-5 CHA 0.020 +HEO plan-5 HHA 0.020 +HEO plan-6 C1B 0.020 +HEO plan-6 C4A 0.020 +HEO plan-6 CHB 0.020 +HEO plan-6 HHB 0.020 +HEO plan-7 C1C 0.020 +HEO plan-7 C4B 0.020 +HEO plan-7 CHC 0.020 +HEO plan-7 HHC 0.020 +HEO plan-8 C1D 0.020 +HEO plan-8 C4C 0.020 +HEO plan-8 CHD 0.020 +HEO plan-8 HHD 0.020 +HEO plan-9 CBA 0.020 +HEO plan-9 CGA 0.020 +HEO plan-9 O1A 0.020 +HEO plan-9 O2A 0.020 +HEO plan-10 C3C 0.020 +HEO plan-10 CAC 0.020 +HEO plan-10 CBC 0.020 +HEO plan-10 HAC 0.020 +HEO plan-11 CAC 0.020 +HEO plan-11 CBC 0.020 +HEO plan-11 HBC1 0.020 +HEO plan-11 HBC2 0.020 +HEO plan-12 CBD 0.020 +HEO plan-12 CGD 0.020 +HEO plan-12 O1D 0.020 +HEO plan-12 O2D 0.020 +HEO plan-13 C13 0.020 +HEO plan-13 C14 0.020 +HEO plan-13 C15 0.020 +HEO plan-13 H14 0.020 +HEO plan-14 C14 0.020 +HEO plan-14 C15 0.020 +HEO plan-14 C16 0.020 +HEO plan-14 C26 0.020 +HEO plan-15 C17 0.020 +HEO plan-15 C18 0.020 +HEO plan-15 C19 0.020 +HEO plan-15 H18 0.020 +HEO plan-16 C18 0.020 +HEO plan-16 C19 0.020 +HEO plan-16 C20 0.020 +HEO plan-16 C27 0.020 +HEO plan-17 C21 0.020 +HEO plan-17 C22 0.020 +HEO plan-17 C23 0.020 +HEO plan-17 H22 0.020 +HEO plan-18 C22 0.020 +HEO plan-18 C23 0.020 +HEO plan-18 C24 0.020 +HEO plan-18 C25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEO ring-1 NB YES +HEO ring-1 C1B YES +HEO ring-1 C2B YES +HEO ring-1 C3B YES +HEO ring-1 C4B YES +HEO ring-2 NC YES +HEO ring-2 C1C YES +HEO ring-2 C2C YES +HEO ring-2 C3C YES +HEO ring-2 C4C YES +HEO ring-3 ND YES +HEO ring-3 C1D YES +HEO ring-3 C2D YES +HEO ring-3 C3D YES +HEO ring-3 C4D YES +HEO ring-4 NA YES +HEO ring-4 C1A YES +HEO ring-4 C2A YES +HEO ring-4 C3A YES +HEO ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEO acedrg 289 "dictionary generator" +HEO acedrg_database 12 "data source" +HEO rdkit 2019.09.1 "Chemoinformatics tool" +HEO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HEO servalcat 0.4.62 'optimization tool' diff --git a/h/HEV.cif b/h/HEV.cif index 198322c779..a280c2b64e 100644 --- a/h/HEV.cif +++ b/h/HEV.cif @@ -7,93 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEV HEV '5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPH' NON-POLYMER 75 45 . +HEV HEV "5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX" NON-POLYMER 74 44 . data_comp_HEV + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEV O2D O OC -0.500 0.000 0.000 0.000 -HEV CGD C C 0.000 -0.715 -0.663 0.784 -HEV O1D O OC -0.500 -1.443 -0.255 1.716 -HEV CBD C CH2 0.000 -0.653 -2.114 0.613 -HEV HBD1 H H 0.000 -0.393 -2.347 -0.422 -HEV HBD2 H H 0.000 -1.626 -2.549 0.850 -HEV CAD C CH2 0.000 0.379 -2.677 1.523 -HEV HAD1 H H 0.000 0.604 -1.890 2.247 -HEV HAD2 H H 0.000 1.258 -2.863 0.904 -HEV C3D C CR5 0.000 -0.007 -3.964 2.268 -HEV C2D C CR5 0.000 -0.134 -5.203 1.715 -HEV CMD C CH3 0.000 0.049 -5.596 0.252 -HEV HMD3 H H 0.000 0.818 -6.322 0.171 -HEV HMD2 H H 0.000 -0.855 -6.000 -0.126 -HEV HMD1 H H 0.000 0.315 -4.741 -0.317 -HEV C1D C CR5 0.000 -0.491 -6.051 2.797 -HEV CHD C C1 0.000 -0.774 -7.388 2.687 -HEV HHD H H 0.000 -0.831 -7.796 1.693 -HEV C4D C CR5 0.000 -0.378 -4.041 3.681 -HEV CHA C C1 0.000 -0.460 -2.994 4.511 -HEV HHA H H 0.000 0.036 -2.085 4.216 -HEV ND N NR5 0.000 -0.827 -5.312 3.967 -HEV FE FE FE 0.000 -1.507 -6.012 5.661 -HEV NB N NR5 0.000 -2.106 -6.610 7.381 -HEV C4B C CR5 0.000 -2.513 -7.902 7.738 -HEV C3B C CR5 0.000 -3.046 -7.941 9.101 -HEV CAB C C1 0.000 -3.752 -9.002 9.745 -HEV HAB H H 0.000 -4.426 -8.691 10.525 -HEV CBB C C2 0.000 -3.707 -10.328 9.530 -HEV HBB2 H H 0.000 -4.318 -10.999 10.118 -HEV HBB1 H H 0.000 -3.060 -10.737 8.766 -HEV C2B C CR5 0.000 -2.990 -6.606 9.599 -HEV CMB C C1 0.000 -3.292 -6.053 10.960 -HEV HMB H H 0.000 -3.762 -5.090 11.067 -HEV CM2 C C2 0.000 -2.962 -6.788 12.058 -HEV HM22 H H 0.000 -2.488 -7.759 11.955 -HEV HM21 H H 0.000 -3.168 -6.417 13.057 -HEV C1B C CR5 0.000 -2.229 -5.897 8.576 -HEV CHB C C1 0.000 -1.724 -4.587 8.749 -HEV HHB H H 0.000 -1.145 -4.258 9.595 -HEV NC N NT 0.000 -1.210 -7.820 4.957 -HEV C4C C CR5 0.000 -0.988 -8.247 3.721 -HEV C3C C CR5 0.000 -0.869 -9.773 3.655 -HEV CAC C C1 0.000 -0.749 -10.545 2.512 -HEV HAC H H 0.000 0.174 -10.890 2.078 -HEV CBC C C2 0.000 -1.978 -10.790 2.038 -HEV HBC2 H H 0.000 -2.111 -11.382 1.143 -HEV HBC1 H H 0.000 -2.848 -10.399 2.547 -HEV C2C C CR5 0.000 -1.095 -10.175 4.873 -HEV CMC C C1 0.000 -1.226 -11.616 5.421 -HEV HMC H H 0.000 -2.108 -12.037 5.875 -HEV CM1 C C2 0.000 -0.048 -12.261 5.235 -HEV HM12 H H 0.000 0.790 -11.757 4.767 -HEV HM11 H H 0.000 0.075 -13.290 5.551 -HEV C1C C CR5 0.000 -1.465 -8.926 5.643 -HEV CHC C C1 0.000 -1.831 -8.953 6.996 -HEV HHC H H 0.000 -1.581 -9.846 7.545 -HEV NA N NR5 0.000 -1.590 -4.117 6.319 -HEV C4A C CR5 0.000 -2.125 -3.683 7.539 -HEV C3A C CR5 0.000 -1.820 -2.274 7.797 -HEV CMA C CH3 0.000 -2.250 -1.456 9.024 -HEV HMA3 H H 0.000 -1.408 -0.960 9.440 -HEV HMA2 H H 0.000 -2.973 -0.732 8.740 -HEV HMA1 H H 0.000 -2.671 -2.099 9.756 -HEV C2A C CR5 0.000 -1.241 -1.851 6.637 -HEV C1A C CR5 0.000 -1.131 -2.991 5.717 -HEV CAA C CH2 0.000 -0.758 -0.435 6.305 -HEV HAA1 H H 0.000 -1.477 0.290 6.691 -HEV HAA2 H H 0.000 -0.679 -0.326 5.222 -HEV CBA C CH2 0.000 0.619 -0.187 6.949 -HEV HBA1 H H 0.000 1.339 -0.854 6.470 -HEV HBA2 H H 0.000 0.544 -0.435 8.010 -HEV CGA C C 0.000 1.081 1.253 6.795 -HEV O1A O OC -0.500 0.801 1.833 5.723 -HEV O2A O OC -0.500 1.715 1.764 7.745 +HEV FE FE FE FE 2.00 10.804 20.408 36.394 +HEV CHA CHA C C1 0 11.402 23.432 35.113 +HEV CHB CHB C C1 0 7.517 20.701 35.806 +HEV CHC CHC C C1 0 10.300 17.989 38.689 +HEV CHD CHD C C1 0 14.016 19.502 35.972 +HEV NA NA N NRD5 -1 9.627 21.851 35.580 +HEV C1A C1A C CR5 0 10.053 23.053 35.116 +HEV C2A C2A C CR5 0 8.972 23.753 34.617 +HEV C3A C3A C CR5 0 7.866 22.976 34.813 +HEV C4A C4A C CR5 0 8.284 21.799 35.389 +HEV CMA CMA C CH3 0 6.461 23.365 34.434 +HEV CAA CAA C CH2 0 9.006 25.128 34.002 +HEV CBA CBA C CH2 0 8.841 26.270 35.001 +HEV CGA CGA C C 0 8.829 27.662 34.377 +HEV O1A O1A O O 0 9.928 28.202 34.129 +HEV O2A O2A O OC -1 7.722 28.191 34.146 +HEV NB NB N NRD5 0 9.152 19.470 37.143 +HEV C1B C1B C CR5 0 7.835 19.721 36.779 +HEV C2B C2B C CR5 0 6.962 18.932 37.526 +HEV C3B C3B C CR5 0 7.781 18.137 38.399 +HEV C4B C4B C CR5 0 9.102 18.514 38.150 +HEV CMB CMB C C1 0 5.487 19.003 37.414 +HEV CM1 CM1 C C2 0 13.486 15.590 40.237 +HEV CAB CAB C C1 0 7.256 17.160 39.376 +HEV CBB CBB C C2 0 7.699 16.722 40.531 +HEV NC NC N NRD5 -1 11.980 18.971 37.212 +HEV C1C C1C C CR5 0 11.613 18.028 38.162 +HEV C2C C2C C CR5 0 12.662 17.144 38.410 +HEV C3C C3C C CR5 0 13.769 17.602 37.619 +HEV C4C C4C C CR5 0 13.308 18.706 36.904 +HEV CMC CMC C C1 0 12.589 16.055 39.404 +HEV CM2 CM2 C C2 0 4.510 18.750 38.256 +HEV CAC CAC C C1 0 15.146 17.075 37.519 +HEV CBC CBC C C2 0 15.608 15.855 37.621 +HEV ND ND N NRD5 0 12.470 21.328 35.651 +HEV C1D C1D C CR5 0 13.716 20.801 35.535 +HEV C2D C2D C CR5 0 14.559 21.748 35.003 +HEV C3D C3D C CR5 0 13.818 22.872 34.771 +HEV C4D C4D C CR5 0 12.528 22.602 35.186 +HEV CMD CMD C CH3 0 16.033 21.602 34.719 +HEV CAD CAD C CH2 0 14.311 24.165 34.174 +HEV CBD CBD C CH2 0 14.196 24.236 32.654 +HEV CGD CGD C C 0 14.640 25.562 32.045 +HEV O1D O1D O O 0 13.761 26.411 31.785 +HEV O2D O2D O OC -1 15.860 25.732 31.836 +HEV HHA HHA H H 0 11.569 24.343 34.920 +HEV HHB HHB H H 0 6.627 20.680 35.487 +HEV HHC HHC H H 0 10.193 17.436 39.447 +HEV HHD HHD H H 0 14.856 19.159 35.702 +HEV HMA1 HMA1 H H 0 5.859 22.613 34.546 +HEV HMA2 HMA2 H H 0 6.438 23.647 33.505 +HEV HMA3 HMA3 H H 0 6.164 24.098 34.998 +HEV HAA1 HAA1 H H 0 8.304 25.204 33.319 +HEV HAA2 HAA2 H H 0 9.859 25.250 33.529 +HEV HBA1 HBA1 H H 0 9.576 26.226 35.656 +HEV HBA2 HBA2 H H 0 7.998 26.140 35.494 +HEV HMB HMB H H 0 5.161 19.371 36.609 +HEV HM11 HM11 H H 0 13.258 14.895 40.832 +HEV HM12 HM12 H H 0 14.363 15.933 40.227 +HEV HAB HAB H H 0 6.394 16.827 39.182 +HEV HBB1 HBB1 H H 0 7.195 16.089 41.017 +HEV HBB2 HBB2 H H 0 8.521 17.029 40.873 +HEV HMC HMC H H 0 11.729 15.693 39.551 +HEV HM21 HM21 H H 0 3.615 18.875 37.985 +HEV HM22 HM22 H H 0 4.697 18.435 39.123 +HEV HAC HAC H H 0 15.799 17.691 37.227 +HEV HBC1 HBC1 H H 0 16.529 15.689 37.500 +HEV HBC2 HBC2 H H 0 15.027 15.145 37.836 +HEV HMD1 HMD1 H H 0 16.236 21.958 33.839 +HEV HMD2 HMD2 H H 0 16.290 20.667 34.743 +HEV HMD3 HMD3 H H 0 16.541 22.090 35.387 +HEV HAD1 HAD1 H H 0 15.249 24.311 34.426 +HEV HAD2 HAD2 H H 0 13.807 24.914 34.560 +HEV HBD1 HBD1 H H 0 13.258 24.073 32.400 +HEV HBD2 HBD2 H H 0 14.738 23.513 32.262 loop_ _chem_comp_tree.comp_id @@ -101,181 +103,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HEV O2D n/a CGD START -HEV CGD O2D CBD . -HEV O1D CGD . . -HEV CBD CGD CAD . -HEV HBD1 CBD . . -HEV HBD2 CBD . . -HEV CAD CBD C3D . -HEV HAD1 CAD . . -HEV HAD2 CAD . . -HEV C3D CAD C4D . -HEV C2D C3D C1D . -HEV CMD C2D HMD1 . -HEV HMD3 CMD . . -HEV HMD2 CMD . . -HEV HMD1 CMD . . -HEV C1D C2D CHD . -HEV CHD C1D HHD . -HEV HHD CHD . . -HEV C4D C3D ND . -HEV CHA C4D HHA . -HEV HHA CHA . . -HEV ND C4D FE . -HEV FE ND NA . -HEV NB FE C4B . -HEV C4B NB C3B . -HEV C3B C4B C2B . -HEV CAB C3B CBB . -HEV HAB CAB . . -HEV CBB CAB HBB1 . -HEV HBB2 CBB . . -HEV HBB1 CBB . . -HEV C2B C3B C1B . -HEV CMB C2B CM2 . -HEV HMB CMB . . -HEV CM2 CMB HM21 . -HEV HM22 CM2 . . -HEV HM21 CM2 . . -HEV C1B C2B CHB . -HEV CHB C1B HHB . -HEV HHB CHB . . -HEV NC FE C4C . -HEV C4C NC C3C . -HEV C3C C4C C2C . -HEV CAC C3C CBC . -HEV HAC CAC . . -HEV CBC CAC HBC1 . -HEV HBC2 CBC . . -HEV HBC1 CBC . . -HEV C2C C3C C1C . -HEV CMC C2C CM1 . -HEV HMC CMC . . -HEV CM1 CMC HM11 . -HEV HM12 CM1 . . -HEV HM11 CM1 . . -HEV C1C C2C CHC . -HEV CHC C1C HHC . -HEV HHC CHC . . -HEV NA FE C4A . -HEV C4A NA C3A . -HEV C3A C4A C2A . -HEV CMA C3A HMA1 . -HEV HMA3 CMA . . -HEV HMA2 CMA . . -HEV HMA1 CMA . . -HEV C2A C3A CAA . -HEV C1A C2A . . -HEV CAA C2A CBA . -HEV HAA1 CAA . . -HEV HAA2 CAA . . -HEV CBA CAA CGA . -HEV HBA1 CBA . . -HEV HBA2 CBA . . -HEV CGA CBA O2A . -HEV O1A CGA . . -HEV O2A CGA . END -HEV CHA C1A . ADD -HEV CHB C4A . ADD -HEV CHC C4B . ADD -HEV CHD C4C . ADD -HEV NA C1A . ADD -HEV NB C1B . ADD -HEV NC C1C . ADD -HEV ND C1D . ADD +HEV O2D n/a CGD START +HEV CGD O2D CBD . +HEV O1D CGD . . +HEV CBD CGD CAD . +HEV HBD1 CBD . . +HEV HBD2 CBD . . +HEV CAD CBD C3D . +HEV HAD1 CAD . . +HEV HAD2 CAD . . +HEV C3D CAD C4D . +HEV C2D C3D C1D . +HEV CMD C2D HMD1 . +HEV HMD3 CMD . . +HEV HMD2 CMD . . +HEV HMD1 CMD . . +HEV C1D C2D CHD . +HEV CHD C1D HHD . +HEV HHD CHD . . +HEV C4D C3D ND . +HEV CHA C4D HHA . +HEV HHA CHA . . +HEV ND C4D FE . +HEV FE ND NA . +HEV NB FE C4B . +HEV C4B NB C3B . +HEV C3B C4B C2B . +HEV CAB C3B CBB . +HEV HAB CAB . . +HEV CBB CAB HBB1 . +HEV HBB2 CBB . . +HEV HBB1 CBB . . +HEV C2B C3B C1B . +HEV CMB C2B CM2 . +HEV HMB CMB . . +HEV CM2 CMB HM21 . +HEV HM22 CM2 . . +HEV HM21 CM2 . . +HEV C1B C2B CHB . +HEV CHB C1B HHB . +HEV HHB CHB . . +HEV NC FE C4C . +HEV C4C NC C3C . +HEV C3C C4C C2C . +HEV CAC C3C CBC . +HEV HAC CAC . . +HEV CBC CAC HBC1 . +HEV HBC2 CBC . . +HEV HBC1 CBC . . +HEV C2C C3C C1C . +HEV CMC C2C CM1 . +HEV HMC CMC . . +HEV CM1 CMC HM11 . +HEV HM12 CM1 . . +HEV HM11 CM1 . . +HEV C1C C2C CHC . +HEV CHC C1C HHC . +HEV HHC CHC . . +HEV NA FE C4A . +HEV C4A NA C3A . +HEV C3A C4A C2A . +HEV CMA C3A HMA1 . +HEV HMA3 CMA . . +HEV HMA2 CMA . . +HEV HMA1 CMA . . +HEV C2A C3A CAA . +HEV C1A C2A . . +HEV CAA C2A CBA . +HEV HAA1 CAA . . +HEV HAA2 CAA . . +HEV CBA CAA CGA . +HEV HBA1 CBA . . +HEV HBA2 CBA . . +HEV CGA CBA O2A . +HEV O1A CGA . . +HEV O2A CGA . END +HEV CHA C1A . ADD +HEV CHB C4A . ADD +HEV CHC C4B . ADD +HEV CHD C4C . ADD +HEV NA C1A . ADD +HEV NB C1B . ADD +HEV NC C1C . ADD +HEV ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HEV CHA C(C[5a]C[5a]N[5a])2(H) +HEV CHB C(C[5a]C[5a]N[5a])2(H) +HEV CHC C(C[5a]C[5a]N[5a])2(H) +HEV CHD C(C[5a]C[5a]N[5a])2(H) +HEV NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEV C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEV C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEV C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEV C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEV CMA C(C[5a]C[5a]2)(H)3 +HEV CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HEV CBA C(CC[5a]HH)(COO)(H)2 +HEV CGA C(CCHH)(O)2 +HEV O1A O(CCO) +HEV O2A O(CCO) +HEV NB N[5a](C[5a]C[5a]C)2{2|C<3>} +HEV C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEV C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEV C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEV C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEV CMB C(C[5a]C[5a]2)(CHH)(H) +HEV CM1 C(CC[5a]H)(H)2 +HEV CAB C(C[5a]C[5a]2)(CHH)(H) +HEV CBB C(CC[5a]H)(H)2 +HEV NC N[5a](C[5a]C[5a]C)2{2|C<3>} +HEV C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEV C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEV C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HEV C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HEV CMC C(C[5a]C[5a]2)(CHH)(H) +HEV CM2 C(CC[5a]H)(H)2 +HEV CAC C(C[5a]C[5a]2)(CHH)(H) +HEV CBC C(CC[5a]H)(H)2 +HEV ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEV C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEV C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HEV C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HEV C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HEV CMD C(C[5a]C[5a]2)(H)3 +HEV CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HEV CBD C(CC[5a]HH)(COO)(H)2 +HEV CGD C(CCHH)(O)2 +HEV O1D O(CCO) +HEV O2D O(CCO) +HEV HHA H(CC[5a]2) +HEV HHB H(CC[5a]2) +HEV HHC H(CC[5a]2) +HEV HHD H(CC[5a]2) +HEV HMA1 H(CC[5a]HH) +HEV HMA2 H(CC[5a]HH) +HEV HMA3 H(CC[5a]HH) +HEV HAA1 H(CC[5a]CH) +HEV HAA2 H(CC[5a]CH) +HEV HBA1 H(CCCH) +HEV HBA2 H(CCCH) +HEV HMB H(CC[5a]C) +HEV HM11 H(CCH) +HEV HM12 H(CCH) +HEV HAB H(CC[5a]C) +HEV HBB1 H(CCH) +HEV HBB2 H(CCH) +HEV HMC H(CC[5a]C) +HEV HM21 H(CCH) +HEV HM22 H(CCH) +HEV HAC H(CC[5a]C) +HEV HBC1 H(CCH) +HEV HBC2 H(CCH) +HEV HMD1 H(CC[5a]HH) +HEV HMD2 H(CC[5a]HH) +HEV HMD3 H(CC[5a]HH) +HEV HAD1 H(CC[5a]CH) +HEV HAD2 H(CC[5a]CH) +HEV HBD1 H(CCCH) +HEV HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEV NA FE single 2.090 0.020 2.090 0.020 -HEV NB FE single 2.090 0.020 2.090 0.020 -HEV NC FE single 1.945 0.020 1.945 0.020 -HEV FE ND single 2.090 0.020 2.090 0.020 -HEV CHA C1A double 1.483 0.020 1.483 0.020 -HEV CHA C4D single 1.483 0.020 1.483 0.020 -HEV HHA CHA single 1.082 0.013 0.975 0.010 -HEV CHB C4A double 1.483 0.020 1.483 0.020 -HEV CHB C1B single 1.483 0.020 1.483 0.020 -HEV HHB CHB single 1.082 0.013 0.975 0.010 -HEV CHC C4B double 1.483 0.020 1.483 0.020 -HEV CHC C1C single 1.483 0.020 1.483 0.020 -HEV HHC CHC single 1.082 0.013 0.975 0.010 -HEV CHD C4C single 1.483 0.020 1.483 0.020 -HEV CHD C1D double 1.483 0.020 1.483 0.020 -HEV HHD CHD single 1.082 0.013 0.975 0.010 -HEV NA C1A single 1.337 0.020 1.337 0.020 -HEV C4A NA single 1.337 0.020 1.337 0.020 -HEV C1A C2A single 1.490 0.020 1.490 0.020 -HEV C2A C3A double 1.490 0.020 1.490 0.020 -HEV CAA C2A single 1.510 0.020 1.510 0.020 -HEV C3A C4A single 1.490 0.020 1.490 0.020 -HEV CMA C3A single 1.506 0.020 1.506 0.020 -HEV HMA1 CMA single 1.089 0.010 0.989 0.005 -HEV HMA2 CMA single 1.089 0.010 0.989 0.005 -HEV HMA3 CMA single 1.089 0.010 0.989 0.005 -HEV CBA CAA single 1.524 0.020 1.524 0.020 -HEV HAA1 CAA single 1.089 0.010 0.989 0.005 -HEV HAA2 CAA single 1.089 0.010 0.989 0.005 -HEV CGA CBA single 1.510 0.020 1.510 0.020 -HEV HBA1 CBA single 1.089 0.010 0.989 0.005 -HEV HBA2 CBA single 1.089 0.010 0.989 0.005 -HEV O1A CGA deloc 1.250 0.020 1.250 0.020 -HEV O2A CGA deloc 1.250 0.020 1.250 0.020 -HEV NB C1B double 1.337 0.020 1.337 0.020 -HEV C4B NB single 1.337 0.020 1.337 0.020 -HEV C1B C2B single 1.490 0.020 1.490 0.020 -HEV C2B C3B double 1.490 0.020 1.490 0.020 -HEV CMB C2B single 1.483 0.020 1.483 0.020 -HEV C3B C4B single 1.490 0.020 1.490 0.020 -HEV CAB C3B single 1.483 0.020 1.483 0.020 -HEV CM2 CMB double 1.320 0.020 1.320 0.020 -HEV HMB CMB single 1.082 0.013 0.975 0.010 -HEV HM11 CM1 single 1.082 0.013 0.975 0.010 -HEV HM12 CM1 single 1.082 0.013 0.975 0.010 -HEV CBB CAB double 1.320 0.020 1.320 0.020 -HEV HAB CAB single 1.082 0.013 0.975 0.010 -HEV HBB1 CBB single 1.082 0.013 0.975 0.010 -HEV HBB2 CBB single 1.082 0.013 0.975 0.010 -HEV NC C1C single 1.455 0.020 1.455 0.020 -HEV C4C NC single 1.455 0.020 1.455 0.020 -HEV C1C C2C double 1.490 0.020 1.490 0.020 -HEV C2C C3C single 1.490 0.020 1.490 0.020 -HEV CMC C2C single 1.483 0.020 1.483 0.020 -HEV C3C C4C double 1.490 0.020 1.490 0.020 -HEV CAC C3C single 1.483 0.020 1.483 0.020 -HEV CM1 CMC double 1.320 0.020 1.320 0.020 -HEV HMC CMC single 1.082 0.013 0.975 0.010 -HEV HM21 CM2 single 1.082 0.013 0.975 0.010 -HEV HM22 CM2 single 1.082 0.013 0.975 0.010 -HEV CBC CAC double 1.320 0.020 1.320 0.020 -HEV HAC CAC single 1.082 0.013 0.975 0.010 -HEV HBC1 CBC single 1.082 0.013 0.975 0.010 -HEV HBC2 CBC single 1.082 0.013 0.975 0.010 -HEV ND C1D single 1.337 0.020 1.337 0.020 -HEV ND C4D double 1.337 0.020 1.337 0.020 -HEV C1D C2D single 1.490 0.020 1.490 0.020 -HEV C2D C3D double 1.490 0.020 1.490 0.020 -HEV CMD C2D single 1.506 0.020 1.506 0.020 -HEV C4D C3D single 1.490 0.020 1.490 0.020 -HEV C3D CAD single 1.510 0.020 1.510 0.020 -HEV HMD1 CMD single 1.089 0.010 0.989 0.005 -HEV HMD2 CMD single 1.089 0.010 0.989 0.005 -HEV HMD3 CMD single 1.089 0.010 0.989 0.005 -HEV CAD CBD single 1.524 0.020 1.524 0.020 -HEV HAD1 CAD single 1.089 0.010 0.989 0.005 -HEV HAD2 CAD single 1.089 0.010 0.989 0.005 -HEV CBD CGD single 1.510 0.020 1.510 0.020 -HEV HBD1 CBD single 1.089 0.010 0.989 0.005 -HEV HBD2 CBD single 1.089 0.010 0.989 0.005 -HEV O1D CGD deloc 1.250 0.020 1.250 0.020 -HEV CGD O2D deloc 1.250 0.020 1.250 0.020 +HEV FE NA SING n 1.97 0.05 1.97 0.05 +HEV FE NB SING n 1.97 0.05 1.97 0.05 +HEV FE NC SING n 1.97 0.05 1.97 0.05 +HEV FE ND SING n 1.97 0.05 1.97 0.05 +HEV CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEV CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HEV CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HEV CHB C1B SINGLE n 1.407 0.0200 1.407 0.0200 +HEV CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HEV CHC C1C SINGLE n 1.407 0.0200 1.407 0.0200 +HEV CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEV CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HEV NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HEV NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HEV C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEV C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HEV C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HEV C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HEV C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEV CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HEV CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HEV CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HEV CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HEV NB C1B DOUBLE y 1.388 0.0142 1.388 0.0142 +HEV NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HEV C1B C2B SINGLE y 1.388 0.0111 1.388 0.0111 +HEV C2B C3B DOUBLE y 1.415 0.0192 1.415 0.0192 +HEV C2B CMB SINGLE n 1.463 0.0148 1.463 0.0148 +HEV C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HEV C3B CAB SINGLE n 1.463 0.0148 1.463 0.0148 +HEV CMB CM2 DOUBLE n 1.306 0.0200 1.306 0.0200 +HEV CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HEV NC C1C SINGLE y 1.388 0.0142 1.388 0.0142 +HEV NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEV C1C C2C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEV C2C C3C SINGLE y 1.415 0.0192 1.415 0.0192 +HEV C2C CMC SINGLE n 1.463 0.0148 1.463 0.0148 +HEV C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEV C3C CAC SINGLE n 1.463 0.0148 1.463 0.0148 +HEV CM1 CMC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEV CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEV ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HEV ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +HEV C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEV C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HEV C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HEV C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HEV C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEV CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HEV CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HEV CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HEV CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HEV CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HEV CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HEV CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HEV CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HEV CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEV CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEV CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEV CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEV CMB HMB SINGLE n 1.085 0.0150 0.945 0.0100 +HEV CM1 HM11 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CM1 HM12 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HEV CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CMC HMC SINGLE n 1.085 0.0150 0.945 0.0100 +HEV CM2 HM21 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CM2 HM22 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEV CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HEV CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HEV CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HEV CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HEV CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HEV CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,150 +366,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEV O2D CGD O1D 123.000 3.000 -HEV O2D CGD CBD 118.500 3.000 -HEV O1D CGD CBD 118.500 3.000 -HEV CGD CBD HBD1 109.470 3.000 -HEV CGD CBD HBD2 109.470 3.000 -HEV CGD CBD CAD 109.470 3.000 -HEV HBD1 CBD HBD2 107.900 3.000 -HEV HBD1 CBD CAD 109.470 3.000 -HEV HBD2 CBD CAD 109.470 3.000 -HEV CBD CAD HAD1 109.470 3.000 -HEV CBD CAD HAD2 109.470 3.000 -HEV CBD CAD C3D 109.470 3.000 -HEV HAD1 CAD HAD2 107.900 3.000 -HEV HAD1 CAD C3D 109.470 3.000 -HEV HAD2 CAD C3D 109.470 3.000 -HEV CAD C3D C2D 126.000 3.000 -HEV CAD C3D C4D 126.000 3.000 -HEV C2D C3D C4D 108.000 3.000 -HEV C3D C2D CMD 126.000 3.000 -HEV C3D C2D C1D 108.000 3.000 -HEV CMD C2D C1D 126.000 3.000 -HEV C2D CMD HMD3 109.470 3.000 -HEV C2D CMD HMD2 109.470 3.000 -HEV C2D CMD HMD1 109.470 3.000 -HEV HMD3 CMD HMD2 109.470 3.000 -HEV HMD3 CMD HMD1 109.470 3.000 -HEV HMD2 CMD HMD1 109.470 3.000 -HEV C2D C1D CHD 117.000 3.000 -HEV C2D C1D ND 108.000 3.000 -HEV CHD C1D ND 108.000 3.000 -HEV C1D CHD HHD 120.000 3.000 -HEV C1D CHD C4C 120.000 3.000 -HEV HHD CHD C4C 120.000 3.000 -HEV C3D C4D CHA 117.000 3.000 -HEV C3D C4D ND 108.000 3.000 -HEV CHA C4D ND 108.000 3.000 -HEV C4D CHA HHA 120.000 3.000 -HEV C4D CHA C1A 120.000 3.000 -HEV HHA CHA C1A 120.000 3.000 -HEV C4D ND FE 126.000 3.000 -HEV C4D ND C1D 108.000 3.000 -HEV FE ND C1D 126.000 3.000 -HEV ND FE NB 180.000 3.000 -HEV ND FE NC 90.000 3.000 -HEV ND FE NA 90.000 3.000 -HEV NB FE NC 90.000 3.000 -HEV NB FE NA 90.000 3.000 -HEV NC FE NA 180.000 3.000 -HEV FE NB C4B 126.000 3.000 -HEV FE NB C1B 126.000 3.000 -HEV C4B NB C1B 108.000 3.000 -HEV NB C4B C3B 108.000 3.000 -HEV NB C4B CHC 108.000 3.000 -HEV C3B C4B CHC 117.000 3.000 -HEV C4B C3B CAB 117.000 3.000 -HEV C4B C3B C2B 108.000 3.000 -HEV CAB C3B C2B 117.000 3.000 -HEV C3B CAB HAB 120.000 3.000 -HEV C3B CAB CBB 120.000 3.000 -HEV HAB CAB CBB 120.000 3.000 -HEV CAB CBB HBB2 120.000 3.000 -HEV CAB CBB HBB1 120.000 3.000 -HEV HBB2 CBB HBB1 120.000 3.000 -HEV C3B C2B CMB 117.000 3.000 -HEV C3B C2B C1B 108.000 3.000 -HEV CMB C2B C1B 117.000 3.000 -HEV C2B CMB HMB 120.000 3.000 -HEV C2B CMB CM2 120.000 3.000 -HEV HMB CMB CM2 120.000 3.000 -HEV CMB CM2 HM22 120.000 3.000 -HEV CMB CM2 HM21 120.000 3.000 -HEV HM22 CM2 HM21 120.000 3.000 -HEV C2B C1B CHB 117.000 3.000 -HEV C2B C1B NB 108.000 3.000 -HEV CHB C1B NB 108.000 3.000 -HEV C1B CHB HHB 120.000 3.000 -HEV C1B CHB C4A 120.000 3.000 -HEV HHB CHB C4A 120.000 3.000 -HEV FE NC C4C 109.500 3.000 -HEV FE NC C1C 109.500 3.000 -HEV C4C NC C1C 109.500 3.000 -HEV NC C4C C3C 108.000 3.000 -HEV NC C4C CHD 108.000 3.000 -HEV C3C C4C CHD 117.000 3.000 -HEV C4C C3C CAC 117.000 3.000 -HEV C4C C3C C2C 108.000 3.000 -HEV CAC C3C C2C 117.000 3.000 -HEV C3C CAC HAC 120.000 3.000 -HEV C3C CAC CBC 120.000 3.000 -HEV HAC CAC CBC 120.000 3.000 -HEV CAC CBC HBC2 120.000 3.000 -HEV CAC CBC HBC1 120.000 3.000 -HEV HBC2 CBC HBC1 120.000 3.000 -HEV C3C C2C CMC 117.000 3.000 -HEV C3C C2C C1C 108.000 3.000 -HEV CMC C2C C1C 117.000 3.000 -HEV C2C CMC HMC 120.000 3.000 -HEV C2C CMC CM1 120.000 3.000 -HEV HMC CMC CM1 120.000 3.000 -HEV CMC CM1 HM12 120.000 3.000 -HEV CMC CM1 HM11 120.000 3.000 -HEV HM12 CM1 HM11 120.000 3.000 -HEV C2C C1C CHC 117.000 3.000 -HEV C2C C1C NC 108.000 3.000 -HEV CHC C1C NC 108.000 3.000 -HEV C1C CHC HHC 120.000 3.000 -HEV C1C CHC C4B 120.000 3.000 -HEV HHC CHC C4B 120.000 3.000 -HEV FE NA C4A 126.000 3.000 -HEV FE NA C1A 126.000 3.000 -HEV C4A NA C1A 108.000 3.000 -HEV NA C4A C3A 108.000 3.000 -HEV NA C4A CHB 108.000 3.000 -HEV C3A C4A CHB 117.000 3.000 -HEV C4A C3A CMA 126.000 3.000 -HEV C4A C3A C2A 108.000 3.000 -HEV CMA C3A C2A 126.000 3.000 -HEV C3A CMA HMA3 109.470 3.000 -HEV C3A CMA HMA2 109.470 3.000 -HEV C3A CMA HMA1 109.470 3.000 -HEV HMA3 CMA HMA2 109.470 3.000 -HEV HMA3 CMA HMA1 109.470 3.000 -HEV HMA2 CMA HMA1 109.470 3.000 -HEV C3A C2A C1A 108.000 3.000 -HEV C3A C2A CAA 126.000 3.000 -HEV C1A C2A CAA 126.000 3.000 -HEV C2A C1A CHA 117.000 3.000 -HEV C2A C1A NA 108.000 3.000 -HEV CHA C1A NA 108.000 3.000 -HEV C2A CAA HAA1 109.470 3.000 -HEV C2A CAA HAA2 109.470 3.000 -HEV C2A CAA CBA 109.470 3.000 -HEV HAA1 CAA HAA2 107.900 3.000 -HEV HAA1 CAA CBA 109.470 3.000 -HEV HAA2 CAA CBA 109.470 3.000 -HEV CAA CBA HBA1 109.470 3.000 -HEV CAA CBA HBA2 109.470 3.000 -HEV CAA CBA CGA 109.470 3.000 -HEV HBA1 CBA HBA2 107.900 3.000 -HEV HBA1 CBA CGA 109.470 3.000 -HEV HBA2 CBA CGA 109.470 3.000 -HEV CBA CGA O1A 118.500 3.000 -HEV CBA CGA O2A 118.500 3.000 -HEV O1A CGA O2A 123.000 3.000 +HEV C1A CHA C4D 124.237 3.00 +HEV C1A CHA HHA 117.882 3.00 +HEV C4D CHA HHA 117.882 3.00 +HEV C4A CHB C1B 124.237 3.00 +HEV C4A CHB HHB 117.882 3.00 +HEV C1B CHB HHB 117.882 3.00 +HEV C4B CHC C1C 124.237 3.00 +HEV C4B CHC HHC 117.882 3.00 +HEV C1C CHC HHC 117.882 3.00 +HEV C4C CHD C1D 124.237 3.00 +HEV C4C CHD HHD 117.882 3.00 +HEV C1D CHD HHD 117.882 3.00 +HEV C1A NA C4A 105.249 3.00 +HEV CHA C1A NA 122.751 3.00 +HEV CHA C1A C2A 128.506 3.00 +HEV NA C1A C2A 108.743 1.50 +HEV C1A C2A C3A 108.632 3.00 +HEV C1A C2A CAA 125.377 3.00 +HEV C3A C2A CAA 125.990 1.50 +HEV C2A C3A C4A 108.632 3.00 +HEV C2A C3A CMA 124.744 3.00 +HEV C4A C3A CMA 126.624 1.50 +HEV CHB C4A NA 122.751 3.00 +HEV CHB C4A C3A 128.506 3.00 +HEV NA C4A C3A 108.743 1.50 +HEV C3A CMA HMA1 109.572 1.50 +HEV C3A CMA HMA2 109.572 1.50 +HEV C3A CMA HMA3 109.572 1.50 +HEV HMA1 CMA HMA2 109.322 1.87 +HEV HMA1 CMA HMA3 109.322 1.87 +HEV HMA2 CMA HMA3 109.322 1.87 +HEV C2A CAA CBA 113.932 3.00 +HEV C2A CAA HAA1 109.001 1.50 +HEV C2A CAA HAA2 109.001 1.50 +HEV CBA CAA HAA1 108.631 1.50 +HEV CBA CAA HAA2 108.631 1.50 +HEV HAA1 CAA HAA2 107.419 2.31 +HEV CAA CBA CGA 114.716 3.00 +HEV CAA CBA HBA1 108.790 1.50 +HEV CAA CBA HBA2 108.790 1.50 +HEV CGA CBA HBA1 108.586 1.50 +HEV CGA CBA HBA2 108.586 1.50 +HEV HBA1 CBA HBA2 107.505 1.50 +HEV CBA CGA O1A 117.968 3.00 +HEV CBA CGA O2A 117.968 3.00 +HEV O1A CGA O2A 124.063 1.82 +HEV C1B NB C4B 106.071 3.00 +HEV CHB C1B NB 121.619 3.00 +HEV CHB C1B C2B 128.811 3.00 +HEV NB C1B C2B 109.569 2.29 +HEV C1B C2B C3B 107.395 3.00 +HEV C1B C2B CMB 126.847 3.00 +HEV C3B C2B CMB 125.758 3.00 +HEV C2B C3B C4B 107.395 3.00 +HEV C2B C3B CAB 125.758 3.00 +HEV C4B C3B CAB 126.847 3.00 +HEV CHC C4B NB 121.619 3.00 +HEV CHC C4B C3B 128.811 3.00 +HEV NB C4B C3B 109.569 2.29 +HEV C2B CMB CM2 127.109 3.00 +HEV C2B CMB HMB 116.019 1.61 +HEV CM2 CMB HMB 116.872 2.59 +HEV CMC CM1 HM11 119.970 1.50 +HEV CMC CM1 HM12 119.970 1.50 +HEV HM11 CM1 HM12 120.061 1.50 +HEV C3B CAB CBB 127.109 3.00 +HEV C3B CAB HAB 116.019 1.61 +HEV CBB CAB HAB 116.872 2.59 +HEV CAB CBB HBB1 119.970 1.50 +HEV CAB CBB HBB2 119.970 1.50 +HEV HBB1 CBB HBB2 120.061 1.50 +HEV C1C NC C4C 106.071 3.00 +HEV CHC C1C NC 121.619 3.00 +HEV CHC C1C C2C 128.811 3.00 +HEV NC C1C C2C 109.569 2.29 +HEV C1C C2C C3C 107.395 3.00 +HEV C1C C2C CMC 126.847 3.00 +HEV C3C C2C CMC 125.758 3.00 +HEV C2C C3C C4C 107.395 3.00 +HEV C2C C3C CAC 125.758 3.00 +HEV C4C C3C CAC 126.847 3.00 +HEV CHD C4C NC 121.619 3.00 +HEV CHD C4C C3C 128.811 3.00 +HEV NC C4C C3C 109.569 2.29 +HEV C2C CMC CM1 127.109 3.00 +HEV C2C CMC HMC 116.019 1.61 +HEV CM1 CMC HMC 116.872 2.59 +HEV CMB CM2 HM21 119.970 1.50 +HEV CMB CM2 HM22 119.970 1.50 +HEV HM21 CM2 HM22 120.061 1.50 +HEV C3C CAC CBC 127.109 3.00 +HEV C3C CAC HAC 116.019 1.61 +HEV CBC CAC HAC 116.872 2.59 +HEV CAC CBC HBC1 119.970 1.50 +HEV CAC CBC HBC2 119.970 1.50 +HEV HBC1 CBC HBC2 120.061 1.50 +HEV C1D ND C4D 105.249 3.00 +HEV CHD C1D ND 122.751 3.00 +HEV CHD C1D C2D 128.506 3.00 +HEV ND C1D C2D 108.743 1.50 +HEV C1D C2D C3D 108.632 3.00 +HEV C1D C2D CMD 126.624 1.50 +HEV C3D C2D CMD 124.744 3.00 +HEV C2D C3D C4D 108.632 3.00 +HEV C2D C3D CAD 125.990 1.50 +HEV C4D C3D CAD 125.377 3.00 +HEV CHA C4D ND 122.751 3.00 +HEV CHA C4D C3D 128.506 3.00 +HEV ND C4D C3D 108.743 1.50 +HEV C2D CMD HMD1 109.572 1.50 +HEV C2D CMD HMD2 109.572 1.50 +HEV C2D CMD HMD3 109.572 1.50 +HEV HMD1 CMD HMD2 109.322 1.87 +HEV HMD1 CMD HMD3 109.322 1.87 +HEV HMD2 CMD HMD3 109.322 1.87 +HEV C3D CAD CBD 113.932 3.00 +HEV C3D CAD HAD1 109.001 1.50 +HEV C3D CAD HAD2 109.001 1.50 +HEV CBD CAD HAD1 108.631 1.50 +HEV CBD CAD HAD2 108.631 1.50 +HEV HAD1 CAD HAD2 107.419 2.31 +HEV CAD CBD CGD 114.716 3.00 +HEV CAD CBD HBD1 108.790 1.50 +HEV CAD CBD HBD2 108.790 1.50 +HEV CGD CBD HBD1 108.586 1.50 +HEV CGD CBD HBD2 108.586 1.50 +HEV HBD1 CBD HBD2 107.505 1.50 +HEV CBD CGD O1D 117.968 3.00 +HEV CBD CGD O2D 117.968 3.00 +HEV O1D CGD O2D 124.063 1.82 +HEV ND FE NA 90.108 6.044 +HEV ND FE NB 180.0 9.356 +HEV ND FE NC 90.108 6.044 +HEV NA FE NB 90.108 6.044 +HEV NA FE NC 180.0 9.356 +HEV NB FE NC 90.108 6.044 loop_ _chem_comp_tor.comp_id @@ -439,167 +513,216 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEV var_1 O2D CGD CBD CAD 93.040 20.000 3 -HEV var_2 CGD CBD CAD C3D 136.842 20.000 3 -HEV var_3 CBD CAD C3D C4D -104.325 20.000 2 -HEV CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HEV var_4 C3D C2D CMD HMD1 0.674 20.000 1 -HEV CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HEV var_5 C2D C1D CHD C4C 180.000 20.000 1 -HEV var_6 C1D CHD C4C NC 0.000 20.000 1 -HEV CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HEV var_7 C3D C4D CHA C1A 150.000 20.000 1 -HEV var_8 C4D CHA C1A C2A 180.000 20.000 1 -HEV CONST_4 C3D C4D ND FE 180.000 0.000 0 -HEV CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HEV var_9 C1D ND FE NC 0.000 20.000 1 -HEV var_10 C4B NB FE NC 0.000 20.000 1 -HEV CONST_6 FE NB C1B C2B 180.000 0.000 0 -HEV CONST_7 FE NB C4B C3B 180.000 0.000 0 -HEV CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HEV var_11 C4B C3B CAB CBB 27.104 20.000 1 -HEV CONST_9 C3B CAB CBB HBB1 -0.017 0.000 0 -HEV CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HEV var_12 C3B C2B CMB CM2 36.698 20.000 1 -HEV CONST_11 C2B CMB CM2 HM21 -179.980 0.000 0 -HEV CONST_12 C3B C2B C1B CHB 180.000 0.000 0 -HEV var_13 C2B C1B CHB C4A 180.000 20.000 1 -HEV var_14 C1B CHB C4A NA 0.000 20.000 1 -HEV var_15 C4C NC FE ND 0.000 20.000 1 -HEV CONST_13 FE NC C1C C2C 180.000 0.000 0 -HEV CONST_14 FE NC C4C C3C 180.000 0.000 0 -HEV CONST_15 NC C4C C3C C2C 0.000 0.000 0 -HEV var_16 C4C C3C CAC CBC -85.297 20.000 1 -HEV CONST_16 C3C CAC CBC HBC1 -0.004 0.000 0 -HEV CONST_17 C4C C3C C2C C1C 0.000 0.000 0 -HEV var_17 C3C C2C CMC CM1 62.721 20.000 1 -HEV CONST_18 C2C CMC CM1 HM11 179.983 0.000 0 -HEV CONST_19 C3C C2C C1C CHC 180.000 0.000 0 -HEV var_18 C2C C1C CHC C4B 180.000 20.000 1 -HEV var_19 C1C CHC C4B NB 0.000 20.000 1 -HEV var_20 C1A NA FE ND 0.000 20.000 1 -HEV CONST_20 FE NA C1A C2A 180.000 0.000 0 -HEV CONST_21 FE NA C4A C3A 180.000 0.000 0 -HEV CONST_22 NA C4A C3A C2A 0.000 0.000 0 -HEV var_21 C4A C3A CMA HMA1 9.487 20.000 1 -HEV CONST_23 C4A C3A C2A CAA 180.000 0.000 0 -HEV CONST_24 C3A C2A C1A CHA 180.000 0.000 0 -HEV var_22 C3A C2A CAA CBA 79.915 20.000 2 -HEV var_23 C2A CAA CBA CGA -173.279 20.000 3 -HEV var_24 CAA CBA CGA O2A 143.625 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HEV chir_01 NC FE C1C C4C negativ -HEV chir_02 FE ND NB NC cross2 +HEV sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HEV sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HEV sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HEV sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HEV sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEV sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HEV const_15 C2B C1B NB C4B 0.000 0.0 1 +HEV const_91 C3B C4B NB C1B 0.000 0.0 1 +HEV const_17 NB C1B C2B C3B 0.000 0.0 1 +HEV const_20 CHB C1B C2B CMB 0.000 0.0 1 +HEV const_21 C1B C2B C3B C4B 0.000 0.0 1 +HEV const_24 CMB C2B C3B CAB 0.000 0.0 1 +HEV sp2_sp2_93 C1B C2B CMB CM2 180.000 5.0 2 +HEV sp2_sp2_96 C3B C2B CMB HMB 180.000 5.0 2 +HEV const_25 C2B C3B C4B NB 0.000 0.0 1 +HEV const_28 CAB C3B C4B CHC 0.000 0.0 1 +HEV sp2_sp2_97 C2B C3B CAB CBB 180.000 5.0 2 +HEV sp2_sp2_100 C4B C3B CAB HAB 180.000 5.0 2 +HEV sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HEV sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HEV sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HEV sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HEV sp2_sp2_101 HM21 CM2 CMB C2B 180.000 5.0 2 +HEV sp2_sp2_104 HM22 CM2 CMB HMB 180.000 5.0 2 +HEV sp2_sp2_119 HM11 CM1 CMC C2C 180.000 5.0 2 +HEV sp2_sp2_122 HM12 CM1 CMC HMC 180.000 5.0 2 +HEV sp2_sp2_105 C3B CAB CBB HBB1 180.000 5.0 2 +HEV sp2_sp2_108 HAB CAB CBB HBB2 180.000 5.0 2 +HEV const_29 C2C C1C NC C4C 0.000 0.0 1 +HEV const_109 C3C C4C NC C1C 0.000 0.0 1 +HEV const_31 NC C1C C2C C3C 0.000 0.0 1 +HEV const_34 CHC C1C C2C CMC 0.000 0.0 1 +HEV const_35 C1C C2C C3C C4C 0.000 0.0 1 +HEV const_38 CMC C2C C3C CAC 0.000 0.0 1 +HEV sp2_sp2_111 C1C C2C CMC CM1 180.000 5.0 2 +HEV sp2_sp2_114 C3C C2C CMC HMC 180.000 5.0 2 +HEV const_39 C2C C3C C4C NC 0.000 0.0 1 +HEV const_42 CAC C3C C4C CHD 0.000 0.0 1 +HEV sp2_sp2_115 C2C C3C CAC CBC 180.000 5.0 2 +HEV sp2_sp2_118 C4C C3C CAC HAC 180.000 5.0 2 +HEV sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HEV sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HEV sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HEV sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HEV sp2_sp2_123 C3C CAC CBC HBC1 180.000 5.0 2 +HEV sp2_sp2_126 HAC CAC CBC HBC2 180.000 5.0 2 +HEV const_43 C2D C1D ND C4D 0.000 0.0 1 +HEV const_127 C3D C4D ND C1D 0.000 0.0 1 +HEV const_45 ND C1D C2D C3D 0.000 0.0 1 +HEV const_48 CHD C1D C2D CMD 0.000 0.0 1 +HEV const_49 C1D C2D C3D C4D 0.000 0.0 1 +HEV const_52 CMD C2D C3D CAD 0.000 0.0 1 +HEV sp2_sp3_19 C1D C2D CMD HMD1 150.000 20.0 6 +HEV const_53 C2D C3D C4D ND 0.000 0.0 1 +HEV const_56 CAD C3D C4D CHA 0.000 0.0 1 +HEV sp2_sp3_26 C2D C3D CAD CBD -90.000 20.0 6 +HEV sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HEV sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HEV sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HEV sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HEV sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HEV sp2_sp3_32 O1D CGD CBD CAD 120.000 20.0 6 +HEV const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HEV const_89 C3A C4A NA C1A 0.000 0.0 1 +HEV const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HEV const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HEV sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HEV const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HEV const_10 CAA C2A C3A CMA 0.000 0.0 1 +HEV const_11 C2A C3A C4A NA 0.000 0.0 1 +HEV const_14 CMA C3A C4A CHB 0.000 0.0 1 +HEV sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEV plan-1 CHA 0.020 -HEV plan-1 C1A 0.020 -HEV plan-1 C4D 0.020 -HEV plan-1 HHA 0.020 -HEV plan-2 CHB 0.020 -HEV plan-2 C4A 0.020 -HEV plan-2 C1B 0.020 -HEV plan-2 HHB 0.020 -HEV plan-3 CHC 0.020 -HEV plan-3 C4B 0.020 -HEV plan-3 C1C 0.020 -HEV plan-3 HHC 0.020 -HEV plan-4 CHD 0.020 -HEV plan-4 C4C 0.020 -HEV plan-4 C1D 0.020 -HEV plan-4 HHD 0.020 -HEV plan-5 NA 0.020 -HEV plan-5 FE 0.020 -HEV plan-5 C1A 0.020 -HEV plan-5 C4A 0.020 -HEV plan-5 C2A 0.020 -HEV plan-5 C3A 0.020 -HEV plan-5 CHA 0.020 -HEV plan-5 CAA 0.020 -HEV plan-5 CMA 0.020 -HEV plan-5 CHB 0.020 -HEV plan-5 HHA 0.020 -HEV plan-5 HHB 0.020 -HEV plan-6 CGA 0.020 -HEV plan-6 CBA 0.020 -HEV plan-6 O1A 0.020 -HEV plan-6 O2A 0.020 -HEV plan-7 NB 0.020 -HEV plan-7 FE 0.020 -HEV plan-7 C1B 0.020 -HEV plan-7 C4B 0.020 -HEV plan-7 C2B 0.020 -HEV plan-7 C3B 0.020 -HEV plan-7 CHB 0.020 -HEV plan-7 CMB 0.020 -HEV plan-7 CAB 0.020 -HEV plan-7 CHC 0.020 -HEV plan-7 HHB 0.020 -HEV plan-7 HMB 0.020 -HEV plan-7 HAB 0.020 -HEV plan-7 HHC 0.020 -HEV plan-8 CMB 0.020 -HEV plan-8 C2B 0.020 -HEV plan-8 CM2 0.020 -HEV plan-8 HMB 0.020 -HEV plan-8 HM21 0.020 -HEV plan-8 HM22 0.020 -HEV plan-9 CM1 0.020 -HEV plan-9 CMC 0.020 -HEV plan-9 HM11 0.020 -HEV plan-9 HM12 0.020 -HEV plan-9 C2C 0.020 -HEV plan-9 HMC 0.020 -HEV plan-10 CAB 0.020 -HEV plan-10 C3B 0.020 -HEV plan-10 CBB 0.020 -HEV plan-10 HAB 0.020 -HEV plan-10 HBB1 0.020 -HEV plan-10 HBB2 0.020 -HEV plan-11 C1C 0.020 -HEV plan-11 CHC 0.020 -HEV plan-11 NC 0.020 -HEV plan-11 C2C 0.020 -HEV plan-11 C3C 0.020 -HEV plan-11 C4C 0.020 -HEV plan-11 CMC 0.020 -HEV plan-11 CAC 0.020 -HEV plan-11 CHD 0.020 -HEV plan-11 HHC 0.020 -HEV plan-11 HMC 0.020 -HEV plan-11 HAC 0.020 -HEV plan-11 HHD 0.020 -HEV plan-12 CAC 0.020 -HEV plan-12 C3C 0.020 -HEV plan-12 CBC 0.020 -HEV plan-12 HAC 0.020 -HEV plan-12 HBC1 0.020 -HEV plan-12 HBC2 0.020 -HEV plan-13 ND 0.020 -HEV plan-13 FE 0.020 -HEV plan-13 C1D 0.020 -HEV plan-13 C4D 0.020 -HEV plan-13 C2D 0.020 -HEV plan-13 C3D 0.020 -HEV plan-13 CHD 0.020 -HEV plan-13 CMD 0.020 -HEV plan-13 CAD 0.020 -HEV plan-13 CHA 0.020 -HEV plan-13 HHD 0.020 -HEV plan-13 HHA 0.020 -HEV plan-14 CGD 0.020 -HEV plan-14 CBD 0.020 -HEV plan-14 O1D 0.020 -HEV plan-14 O2D 0.020 +HEV plan-1 C1B 0.020 +HEV plan-1 C2B 0.020 +HEV plan-1 C3B 0.020 +HEV plan-1 C4B 0.020 +HEV plan-1 CAB 0.020 +HEV plan-1 CHB 0.020 +HEV plan-1 CHC 0.020 +HEV plan-1 CMB 0.020 +HEV plan-1 NB 0.020 +HEV plan-2 C1C 0.020 +HEV plan-2 C2C 0.020 +HEV plan-2 C3C 0.020 +HEV plan-2 C4C 0.020 +HEV plan-2 CAC 0.020 +HEV plan-2 CHC 0.020 +HEV plan-2 CHD 0.020 +HEV plan-2 CMC 0.020 +HEV plan-2 NC 0.020 +HEV plan-3 C1D 0.020 +HEV plan-3 C2D 0.020 +HEV plan-3 C3D 0.020 +HEV plan-3 C4D 0.020 +HEV plan-3 CAD 0.020 +HEV plan-3 CHA 0.020 +HEV plan-3 CHD 0.020 +HEV plan-3 CMD 0.020 +HEV plan-3 ND 0.020 +HEV plan-4 C1A 0.020 +HEV plan-4 C2A 0.020 +HEV plan-4 C3A 0.020 +HEV plan-4 C4A 0.020 +HEV plan-4 CAA 0.020 +HEV plan-4 CHA 0.020 +HEV plan-4 CHB 0.020 +HEV plan-4 CMA 0.020 +HEV plan-4 NA 0.020 +HEV plan-5 C1A 0.020 +HEV plan-5 C4D 0.020 +HEV plan-5 CHA 0.020 +HEV plan-5 HHA 0.020 +HEV plan-6 C1B 0.020 +HEV plan-6 C4A 0.020 +HEV plan-6 CHB 0.020 +HEV plan-6 HHB 0.020 +HEV plan-7 C1C 0.020 +HEV plan-7 C4B 0.020 +HEV plan-7 CHC 0.020 +HEV plan-7 HHC 0.020 +HEV plan-8 C1D 0.020 +HEV plan-8 C4C 0.020 +HEV plan-8 CHD 0.020 +HEV plan-8 HHD 0.020 +HEV plan-9 CBA 0.020 +HEV plan-9 CGA 0.020 +HEV plan-9 O1A 0.020 +HEV plan-9 O2A 0.020 +HEV plan-10 C2B 0.020 +HEV plan-10 CM2 0.020 +HEV plan-10 CMB 0.020 +HEV plan-10 HMB 0.020 +HEV plan-11 CM1 0.020 +HEV plan-11 CMC 0.020 +HEV plan-11 HM11 0.020 +HEV plan-11 HM12 0.020 +HEV plan-12 C3B 0.020 +HEV plan-12 CAB 0.020 +HEV plan-12 CBB 0.020 +HEV plan-12 HAB 0.020 +HEV plan-13 CAB 0.020 +HEV plan-13 CBB 0.020 +HEV plan-13 HBB1 0.020 +HEV plan-13 HBB2 0.020 +HEV plan-14 C2C 0.020 +HEV plan-14 CM1 0.020 +HEV plan-14 CMC 0.020 +HEV plan-14 HMC 0.020 +HEV plan-15 CM2 0.020 +HEV plan-15 CMB 0.020 +HEV plan-15 HM21 0.020 +HEV plan-15 HM22 0.020 +HEV plan-16 C3C 0.020 +HEV plan-16 CAC 0.020 +HEV plan-16 CBC 0.020 +HEV plan-16 HAC 0.020 +HEV plan-17 CAC 0.020 +HEV plan-17 CBC 0.020 +HEV plan-17 HBC1 0.020 +HEV plan-17 HBC2 0.020 +HEV plan-18 CBD 0.020 +HEV plan-18 CGD 0.020 +HEV plan-18 O1D 0.020 +HEV plan-18 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HEV ring-1 NB YES +HEV ring-1 C1B YES +HEV ring-1 C2B YES +HEV ring-1 C3B YES +HEV ring-1 C4B YES +HEV ring-2 NC YES +HEV ring-2 C1C YES +HEV ring-2 C2C YES +HEV ring-2 C3C YES +HEV ring-2 C4C YES +HEV ring-3 ND YES +HEV ring-3 C1D YES +HEV ring-3 C2D YES +HEV ring-3 C3D YES +HEV ring-3 C4D YES +HEV ring-4 NA YES +HEV ring-4 C1A YES +HEV ring-4 C2A YES +HEV ring-4 C3A YES +HEV ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HEV acedrg 289 "dictionary generator" +HEV acedrg_database 12 "data source" +HEV rdkit 2019.09.1 "Chemoinformatics tool" +HEV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HEV servalcat 0.4.62 'optimization tool' diff --git a/h/HF3.cif b/h/HF3.cif index 501c59902d..e84fcd8c50 100644 --- a/h/HF3.cif +++ b/h/HF3.cif @@ -7,41 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HF3 HF3 'SMALLEST HF-OXO-PHOSPHATE CLUSTER HF' NON-POLYMER 26 19 . +HF3 HF3 "SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3" NON-POLYMER 23 16 . data_comp_HF3 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -HF3 O4 O O 0.000 -HF3 P P P 0.000 -HF3 O3 O O2 0.000 -HF3 HFC HF HF 0.000 -HF3 OAC O O2 0.000 -HF3 OBC O O2 0.000 -HF3 OC1 O OH1 0.000 -HF3 HC11 H H 0.000 -HF3 OC2 O OH1 0.000 -HF3 HC21 H H 0.000 -HF3 O00 O O 0.000 -HF3 O1 O O2 0.000 -HF3 HFA HF HF 0.000 -HF3 OA1 O OH1 0.000 -HF3 HA11 H H 0.000 -HF3 OA2 O OH1 0.000 -HF3 HA21 H H 0.000 -HF3 O2 O O2 0.000 -HF3 HFB HF HF 0.000 -HF3 OAB O O2 0.000 -HF3 OB2 O OH1 0.000 -HF3 HB21 H H 0.000 -HF3 OB1 O OH1 0.000 -HF3 HB11 H H 0.000 -HF3 OB3 O OH1 0.000 -HF3 HB31 H H 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HF3 HFA HFA HF HF 9.00 48.417 -12.305 13.892 +HF3 HFB HFB HF HF 10.00 47.507 -10.563 17.007 +HF3 HFC HFC HF HF 9.00 50.080 -9.147 14.784 +HF3 OB3 OB3 O O -1 47.475 -9.457 19.282 +HF3 OB1 OB1 O O -1 45.418 -9.283 16.374 +HF3 OB2 OB2 O O -1 46.130 -12.010 18.561 +HF3 O00 O00 O O -2 48.229 -10.353 14.918 +HF3 OAB OAB O O -2 46.693 -12.548 15.706 +HF3 OAC OAC O O -2 50.033 -10.710 12.819 +HF3 OA2 OA2 O O -1 49.576 -13.517 11.997 +HF3 OA1 OA1 O O -1 47.501 -14.662 13.794 +HF3 OBC OBC O O -2 48.852 -8.450 16.864 +HF3 OC1 OC1 O O -1 51.388 -7.280 15.879 +HF3 OC2 OC2 O O -1 52.121 -8.683 13.362 +HF3 P P P P 0 50.795 -12.208 16.700 +HF3 O1 O1 O OP -1 50.289 -13.101 15.545 +HF3 O2 O2 O OP -1 49.663 -11.895 17.704 +HF3 O3 O3 O OP -1 51.442 -10.912 16.164 +HF3 O4 O4 O O 0 51.881 -12.993 17.454 +HF3 HB31 HB31 H H 0 46.655 -9.338 19.534 +HF3 HB11 HB11 H H 0 44.719 -9.743 16.599 +HF3 HB21 HB21 H H 0 45.288 -11.872 18.413 +HF3 HA21 HA21 H H 0 48.982 -13.859 11.468 +HF3 HA11 HA11 H H 0 46.637 -14.637 13.843 +HF3 HC11 HC11 H H 0 50.838 -6.704 16.219 +HF3 HC21 HC21 H H 0 51.871 -8.427 12.574 loop_ _chem_comp_tree.comp_id @@ -49,77 +54,106 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HF3 O4 n/a P START -HF3 P O4 O2 . -HF3 O3 P HFC . -HF3 HFC O3 O00 . -HF3 OAC HFC . . -HF3 OBC HFC . . -HF3 OC1 HFC HC11 . -HF3 HC11 OC1 . . -HF3 OC2 HFC HC21 . -HF3 HC21 OC2 . . -HF3 O00 HFC . . -HF3 O1 P HFA . -HF3 HFA O1 OA2 . -HF3 OA1 HFA HA11 . -HF3 HA11 OA1 . . -HF3 OA2 HFA HA21 . -HF3 HA21 OA2 . . -HF3 O2 P HFB . -HF3 HFB O2 OB3 . -HF3 OAB HFB . . -HF3 OB2 HFB HB21 . -HF3 HB21 OB2 . . -HF3 OB1 HFB HB11 . -HF3 HB11 OB1 . . -HF3 OB3 HFB HB31 . -HF3 HB31 OB3 . END -HF3 HFA O00 . ADD -HF3 HFA OAB . ADD -HF3 HFA OAC . ADD -HF3 O00 HFB . ADD -HF3 HFB OBC . ADD +HF3 O4 n/a P START +HF3 P O4 O2 . +HF3 O3 P HFC . +HF3 HFC O3 O00 . +HF3 OAC HFC . . +HF3 OBC HFC . . +HF3 OC1 HFC HC11 . +HF3 HC11 OC1 . . +HF3 OC2 HFC HC21 . +HF3 HC21 OC2 . . +HF3 O00 HFC . . +HF3 O1 P HFA . +HF3 HFA O1 OA2 . +HF3 OA1 HFA HA11 . +HF3 HA11 OA1 . . +HF3 OA2 HFA HA21 . +HF3 HA21 OA2 . . +HF3 O2 P HFB . +HF3 HFB O2 OB3 . +HF3 OAB HFB . . +HF3 OB2 HFB HB21 . +HF3 HB21 OB2 . . +HF3 OB1 HFB HB11 . +HF3 HB11 OB1 . . +HF3 OB3 HFB HB31 . +HF3 HB31 OB3 . END +HF3 HFA O00 . ADD +HF3 HFA OAB . ADD +HF3 HFA OAC . ADD +HF3 O00 HFB . ADD +HF3 HFB OBC . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HF3 OB3 O(H) +HF3 OB1 O(H) +HF3 OB2 O(H) +HF3 O00 O +HF3 OAB O +HF3 OAC O +HF3 OA2 O(H) +HF3 OA1 O(H) +HF3 OBC O +HF3 OC1 O(H) +HF3 OC2 O(H) +HF3 P P(O)4 +HF3 O1 O(PO3) +HF3 O2 O(PO3) +HF3 O3 O(PO3) +HF3 O4 O(PO3) +HF3 HB31 H(O) +HF3 HB11 H(O) +HF3 HB21 H(O) +HF3 HA21 H(O) +HF3 HA11 H(O) +HF3 HC11 H(O) +HF3 HC21 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HF3 OB3 HFB single 1.800 0.020 1.800 0.020 -HF3 HB31 OB3 single 0.970 0.012 0.839 0.014 -HF3 OB1 HFB single 1.800 0.020 1.800 0.020 -HF3 HB11 OB1 single 0.970 0.012 0.839 0.014 -HF3 OB2 HFB single 1.800 0.020 1.800 0.020 -HF3 HB21 OB2 single 0.970 0.012 0.839 0.014 -HF3 HFA O00 single 1.800 0.020 1.800 0.020 -HF3 HFA OAB single 1.800 0.020 1.800 0.020 -HF3 HFA OAC single 1.800 0.020 1.800 0.020 -HF3 OA2 HFA single 1.800 0.020 1.800 0.020 -HF3 OA1 HFA single 1.800 0.020 1.800 0.020 -HF3 HFA O1 single 1.800 0.020 1.800 0.020 -HF3 O00 HFB single 1.800 0.020 1.800 0.020 -HF3 O00 HFC single 1.800 0.020 1.800 0.020 -HF3 OAB HFB single 1.800 0.020 1.800 0.020 -HF3 OAC HFC single 1.800 0.020 1.800 0.020 -HF3 HA21 OA2 single 0.970 0.012 0.839 0.014 -HF3 HA11 OA1 single 0.970 0.012 0.839 0.014 -HF3 HFB OBC single 1.800 0.020 1.800 0.020 -HF3 HFB O2 single 1.800 0.020 1.800 0.020 -HF3 OBC HFC single 1.800 0.020 1.800 0.020 -HF3 OC1 HFC single 1.800 0.020 1.800 0.020 -HF3 OC2 HFC single 1.800 0.020 1.800 0.020 -HF3 HFC O3 single 1.800 0.020 1.800 0.020 -HF3 HC11 OC1 single 0.970 0.012 0.839 0.014 -HF3 HC21 OC2 single 0.970 0.012 0.839 0.014 -HF3 O1 P single 1.610 0.020 1.610 0.020 -HF3 O2 P single 1.610 0.020 1.610 0.020 -HF3 O3 P single 1.610 0.020 1.610 0.020 -HF3 P O4 double 1.480 0.020 1.480 0.020 +HF3 OB3 HFB SING n 2.53 0.2 2.53 0.2 +HF3 OB1 HFB SING n 2.53 0.2 2.53 0.2 +HF3 OB2 HFB SING n 2.53 0.2 2.53 0.2 +HF3 HFA O00 SING n 2.53 0.2 2.53 0.2 +HF3 HFA OAB SING n 2.53 0.2 2.53 0.2 +HF3 HFA OAC SING n 2.53 0.2 2.53 0.2 +HF3 HFA OA2 SING n 2.53 0.2 2.53 0.2 +HF3 HFA OA1 SING n 2.53 0.2 2.53 0.2 +HF3 HFA O1 SING n 2.53 0.2 2.53 0.2 +HF3 O00 HFB SING n 2.53 0.2 2.53 0.2 +HF3 O00 HFC SING n 2.53 0.2 2.53 0.2 +HF3 OAB HFB SING n 2.53 0.2 2.53 0.2 +HF3 OAC HFC SING n 2.53 0.2 2.53 0.2 +HF3 HFB OBC SING n 2.53 0.2 2.53 0.2 +HF3 HFB O2 SING n 2.53 0.2 2.53 0.2 +HF3 OBC HFC SING n 2.53 0.2 2.53 0.2 +HF3 HFC OC1 SING n 2.53 0.2 2.53 0.2 +HF3 HFC OC2 SING n 2.53 0.2 2.53 0.2 +HF3 HFC O3 SING n 2.53 0.2 2.53 0.2 +HF3 P O1 SINGLE n 1.538 0.0200 1.538 0.0200 +HF3 P O2 SINGLE n 1.538 0.0200 1.538 0.0200 +HF3 P O3 SINGLE n 1.538 0.0200 1.538 0.0200 +HF3 P O4 DOUBLE n 1.538 0.0200 1.538 0.0200 +HF3 OB3 HB31 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OB1 HB11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OB2 HB21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OA2 HA21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OA1 HA11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OC1 HC11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF3 OC2 HC21 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -128,109 +162,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HF3 O4 P O3 109.500 3.000 -HF3 O4 P O1 109.500 3.000 -HF3 O4 P O2 109.500 3.000 -HF3 O3 P O1 102.600 3.000 -HF3 O3 P O2 102.600 3.000 -HF3 O1 P O2 102.600 3.000 -HF3 P O3 HFC 120.000 3.000 -HF3 O3 HFC OC2 90.000 3.000 -HF3 O3 HFC OAC 90.000 3.000 -HF3 O3 HFC OBC 90.000 3.000 -HF3 O3 HFC OC1 90.000 3.000 -HF3 O3 HFC O00 90.000 3.000 -HF3 OC2 HFC OAC 90.000 3.000 -HF3 OC2 HFC OBC 90.000 3.000 -HF3 OAC HFC OBC 90.000 3.000 -HF3 OC2 HFC OC1 90.000 3.000 -HF3 OAC HFC OC1 90.000 3.000 -HF3 OBC HFC OC1 90.000 3.000 -HF3 OC2 HFC O00 90.000 3.000 -HF3 OAC HFC O00 90.000 3.000 -HF3 OBC HFC O00 90.000 3.000 -HF3 OC1 HFC O00 90.000 3.000 -HF3 HFC OC2 HC21 120.000 3.000 -HF3 HFC OAC HFA 120.000 3.000 -HF3 HFC OBC HFB 120.000 3.000 -HF3 HFC OC1 HC11 120.000 3.000 -HF3 HFC O00 HFA 120.000 3.000 -HF3 HFC O00 HFB 120.000 3.000 -HF3 HFA O00 HFB 120.000 3.000 -HF3 P O1 HFA 120.000 3.000 -HF3 O1 HFA OA1 90.000 3.000 -HF3 O1 HFA OA2 90.000 3.000 -HF3 O1 HFA O00 90.000 3.000 -HF3 O1 HFA OAB 90.000 3.000 -HF3 O1 HFA OAC 90.000 3.000 -HF3 OA1 HFA OA2 90.000 3.000 -HF3 O00 HFA OAB 90.000 3.000 -HF3 O00 HFA OAC 90.000 3.000 -HF3 OAB HFA OAC 90.000 3.000 -HF3 OA1 HFA O00 90.000 3.000 -HF3 OA2 HFA O00 90.000 3.000 -HF3 OA1 HFA OAB 90.000 3.000 -HF3 OA2 HFA OAB 90.000 3.000 -HF3 OA1 HFA OAC 90.000 3.000 -HF3 OA2 HFA OAC 90.000 3.000 -HF3 HFA OA1 HA11 120.000 3.000 -HF3 HFA OA2 HA21 120.000 3.000 -HF3 P O2 HFB 120.000 3.000 -HF3 O2 HFB OAB 90.000 3.000 -HF3 O2 HFB OB2 90.000 3.000 -HF3 O2 HFB OB1 90.000 3.000 -HF3 O2 HFB OB3 90.000 3.000 -HF3 O2 HFB O00 90.000 3.000 -HF3 O2 HFB OBC 90.000 3.000 -HF3 OAB HFB OB2 90.000 3.000 -HF3 OAB HFB OB1 90.000 3.000 -HF3 OB2 HFB OB1 90.000 3.000 -HF3 OAB HFB OB3 90.000 3.000 -HF3 OB2 HFB OB3 90.000 3.000 -HF3 OB1 HFB OB3 90.000 3.000 -HF3 O00 HFB OBC 90.000 3.000 -HF3 OAB HFB O00 90.000 3.000 -HF3 OB2 HFB O00 90.000 3.000 -HF3 OB1 HFB O00 90.000 3.000 -HF3 OB3 HFB O00 90.000 3.000 -HF3 OAB HFB OBC 90.000 3.000 -HF3 OB2 HFB OBC 90.000 3.000 -HF3 OB1 HFB OBC 90.000 3.000 -HF3 OB3 HFB OBC 90.000 3.000 -HF3 HFB OAB HFA 120.000 3.000 -HF3 HFB OB2 HB21 120.000 3.000 -HF3 HFB OB1 HB11 120.000 3.000 -HF3 HFB OB3 HB31 120.000 3.000 +HF3 HFB OB3 HB31 109.47 5.0 +HF3 HFB OB1 HB11 109.47 5.0 +HF3 HFB OB2 HB21 109.47 5.0 +HF3 HFB O2 P 109.47 5.0 +HF3 HFA OA2 HA21 109.47 5.0 +HF3 HFA OA1 HA11 109.47 5.0 +HF3 HFA O1 P 109.47 5.0 +HF3 HFC OC1 HC11 109.47 5.0 +HF3 HFC OC2 HC21 109.47 5.0 +HF3 HFC O3 P 109.47 5.0 +HF3 O1 P O2 109.433 3.00 +HF3 O1 P O3 109.433 3.00 +HF3 O1 P O4 109.433 3.00 +HF3 O2 P O3 109.433 3.00 +HF3 O2 P O4 109.433 3.00 +HF3 O3 P O4 109.433 3.00 +HF3 OA1 HFA OAC 144.003 5.0 +HF3 OA1 HFA OA2 72.002 5.0 +HF3 OA1 HFA OAB 71.997 5.0 +HF3 OA1 HFA O00 144.0 5.0 +HF3 OA1 HFA O1 90.0 5.0 +HF3 OAC HFA OA2 72.002 5.0 +HF3 OAC HFA OAB 144.0 5.0 +HF3 OAC HFA O00 71.997 5.0 +HF3 OAC HFA O1 90.0 5.0 +HF3 OA2 HFA OAB 143.999 5.0 +HF3 OA2 HFA O00 143.999 5.0 +HF3 OA2 HFA O1 90.0 5.0 +HF3 OAB HFA O00 72.003 5.0 +HF3 OAB HFA O1 90.0 5.0 +HF3 O00 HFA O1 90.0 5.0 +HF3 OB2 HFB OAB 72.002 5.0 +HF3 OB2 HFB O00 143.999 5.0 +HF3 OB2 HFB O2 90.0 5.0 +HF3 OB2 HFB OB1 90.0 5.0 +HF3 OB2 HFB OB3 72.002 5.0 +HF3 OB2 HFB OBC 143.999 5.0 +HF3 OAB HFB O00 71.997 5.0 +HF3 OAB HFB O2 90.0 5.0 +HF3 OAB HFB OB1 90.0 5.0 +HF3 OAB HFB OB3 144.003 5.0 +HF3 OAB HFB OBC 144.0 5.0 +HF3 O00 HFB O2 90.0 5.0 +HF3 O00 HFB OB1 90.0 5.0 +HF3 O00 HFB OB3 144.0 5.0 +HF3 O00 HFB OBC 72.003 5.0 +HF3 O2 HFB OB1 180.0 5.0 +HF3 O2 HFB OB3 90.0 5.0 +HF3 O2 HFB OBC 90.0 5.0 +HF3 OB1 HFB OB3 90.0 5.0 +HF3 OB1 HFB OBC 90.0 5.0 +HF3 OB3 HFB OBC 71.997 5.0 +HF3 OAC HFC OC2 71.997 5.0 +HF3 OAC HFC O00 72.003 5.0 +HF3 OAC HFC O3 90.0 5.0 +HF3 OAC HFC OBC 144.0 5.0 +HF3 OAC HFC OC1 143.999 5.0 +HF3 OC2 HFC O00 144.0 5.0 +HF3 OC2 HFC O3 90.0 5.0 +HF3 OC2 HFC OBC 144.003 5.0 +HF3 OC2 HFC OC1 72.002 5.0 +HF3 O00 HFC O3 90.0 5.0 +HF3 O00 HFC OBC 71.997 5.0 +HF3 O00 HFC OC1 143.999 5.0 +HF3 O3 HFC OBC 90.0 5.0 +HF3 O3 HFC OC1 90.0 5.0 +HF3 OBC HFC OC1 72.002 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HF3 chir_1 P O1 O2 O3 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HF3 acedrg 290 "dictionary generator" +HF3 acedrg_database 12 "data source" +HF3 rdkit 2019.09.1 "Chemoinformatics tool" +HF3 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -HF3 var_1 O4 P O3 HFC 0.000 20.000 1 -HF3 var_2 P O3 HFC O00 0.000 20.000 1 -HF3 var_3 O3 HFC OC2 HC21 0.000 20.000 1 -HF3 var_4 O3 HFC OAC HFA 0.000 20.000 1 -HF3 var_5 O3 HFC OBC HFB 0.000 20.000 1 -HF3 var_6 O3 HFC OC1 HC11 0.000 20.000 1 -HF3 var_7 O3 HFC O00 HFA 0.000 20.000 1 -HF3 var_8 HFC O00 HFB O2 0.000 20.000 1 -HF3 var_9 O4 P O1 HFA 0.000 20.000 1 -HF3 var_10 P O1 HFA OA2 0.000 20.000 1 -HF3 var_11 O1 HFA O00 HFC 0.000 20.000 1 -HF3 var_12 O1 HFA OAB HFB 0.000 20.000 1 -HF3 var_13 O1 HFA OAC HFC 0.000 20.000 1 -HF3 var_14 O1 HFA OA1 HA11 0.000 20.000 1 -HF3 var_15 O1 HFA OA2 HA21 0.000 20.000 1 -HF3 var_16 O4 P O2 HFB 0.000 20.000 1 -HF3 var_17 P O2 HFB OB3 0.000 20.000 1 -HF3 var_18 O2 HFB OBC HFC 0.000 20.000 1 -HF3 var_19 O2 HFB OAB HFA 0.000 20.000 1 -HF3 var_20 O2 HFB OB2 HB21 0.000 20.000 1 -HF3 var_21 O2 HFB OB1 HB11 0.000 20.000 1 -HF3 var_22 O2 HFB OB3 HB31 0.000 20.000 1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HF3 servalcat 0.4.62 'optimization tool' diff --git a/h/HF5.cif b/h/HF5.cif index 698cb7db87..5d66a250a6 100644 --- a/h/HF5.cif +++ b/h/HF5.cif @@ -7,56 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HF5 HF5 'HF OXO CLUSTER HF5 ' NON-POLYMER 38 26 . +HF5 HF5 "HF OXO CLUSTER HF5" NON-POLYMER 33 21 . data_comp_HF5 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HF5 OE4 O OH1 0.000 8.798 56.587 -10.939 -HF5 HE41 H H 0.000 7.906 56.256 -11.112 -HF5 HFE HF HF 0.000 10.581 56.275 -12.625 -HF5 OE1 O OH1 0.000 12.578 56.675 -11.378 -HF5 HE11 H H 0.000 12.525 56.897 -10.438 -HF5 OE2 O OH1 0.000 8.798 55.140 -13.958 -HF5 HE21 H H 0.000 7.903 55.062 -13.601 -HF5 OE3 O OH1 0.000 9.748 58.496 -13.264 -HF5 HE31 H H 0.000 9.023 58.901 -12.769 -HF5 OAE O O2 0.000 10.540 53.809 -11.877 -HF5 HFA HF HF 0.000 10.810 51.834 -13.339 -HF5 OA1 O OH1 0.000 8.751 50.422 -13.681 -HF5 HA11 H H 0.000 8.681 49.378 -13.934 -HF5 ODE O O2 0.000 11.786 56.117 -14.349 -HF5 HFD HF HF 0.000 12.141 54.214 -15.784 -HF5 OBD O O2 0.000 12.209 52.345 -17.389 -HF5 OAD O O2 0.000 10.622 53.390 -14.955 -HF5 OD1 O OH1 0.000 13.605 55.217 -17.842 -HF5 HD11 H H 0.000 14.704 55.289 -17.989 -HF5 OD2 O OH1 0.000 11.175 56.187 -17.319 -HF5 HD21 H H 0.000 11.697 56.955 -17.917 -HF5 OCD O O2 0.000 14.371 54.160 -14.611 -HF5 HFC HF HF 0.000 14.480 51.988 -14.021 -HF5 O00 O O 0.000 12.522 51.019 -14.388 -HF5 OAC O O2 0.000 12.821 52.802 -12.248 -HF5 OC1 O OH1 0.000 16.837 52.625 -14.715 -HF5 HC11 H H 0.000 17.781 52.270 -14.329 -HF5 OC2 O OH1 0.000 15.120 54.166 -11.785 -HF5 HC21 H H 0.000 16.112 54.634 -11.305 -HF5 OBC O O2 0.000 14.747 50.922 -16.256 -HF5 HFB HF HF 0.000 12.391 50.336 -16.504 -HF5 OAB O O2 0.000 10.204 50.460 -15.311 -HF5 OB3 O OH1 0.000 14.274 50.097 -18.387 -HF5 HB31 H H 0.000 15.374 50.107 -18.308 -HF5 OB2 O OH1 0.000 9.974 50.462 -17.864 -HF5 HB21 H H 0.000 9.737 50.563 -18.955 -HF5 OB1 O OH1 0.000 12.516 47.750 -16.386 -HF5 HB11 H H 0.000 13.386 47.096 -16.356 +HF5 HFA HFA HF HF 11.00 10.747 51.952 -13.453 +HF5 HFB HFB HF HF 11.00 12.332 50.082 -16.582 +HF5 HFC HFC HF HF 10.00 14.655 51.719 -13.776 +HF5 HFD HFD HF HF 10.00 12.184 54.571 -16.133 +HF5 HFE HFE HF HF 8.00 10.358 56.634 -12.263 +HF5 OBD OBD O O -2 12.303 52.613 -17.650 +HF5 O00 O00 O O -2 12.558 50.869 -14.380 +HF5 OAB OAB O O -2 9.896 50.436 -15.513 +HF5 OAC OAC O O -2 12.901 52.625 -12.097 +HF5 OAD OAD O O -2 11.062 53.431 -14.848 +HF5 OAE OAE O O -2 10.144 53.916 -11.968 +HF5 OA1 OA1 O O -1 8.250 52.305 -13.651 +HF5 OBC OBC O O -2 14.911 50.355 -16.054 +HF5 OB1 OB1 O O -1 12.381 47.723 -15.668 +HF5 OB2 OB2 O O -1 10.646 49.351 -18.322 +HF5 OB3 OB3 O O -1 13.604 49.279 -18.616 +HF5 OCD OCD O O -2 14.287 53.794 -15.073 +HF5 OC1 OC1 O O -1 17.103 51.758 -14.412 +HF5 OC2 OC2 O O -1 15.899 53.043 -12.015 +HF5 ODE ODE O O -2 12.001 56.444 -14.451 +HF5 OD1 OD1 O O -1 13.537 56.002 -17.721 +HF5 OD2 OD2 O O -1 10.059 55.351 -17.262 +HF5 OE1 OE1 O O -1 12.381 56.640 -10.744 +HF5 OE2 OE2 O O -1 8.334 56.627 -13.782 +HF5 OE3 OE3 O O -1 10.497 59.152 -12.460 +HF5 OE4 OE4 O O -1 8.847 56.904 -10.252 +HF5 HA11 HA11 H H 0 7.834 51.643 -13.279 +HF5 HB11 HB11 H H 0 11.570 47.439 -15.558 +HF5 HB21 HB21 H H 0 9.845 49.478 -18.019 +HF5 HB31 HB31 H H 0 13.044 49.036 -19.230 +HF5 HC11 HC11 H H 0 17.177 51.811 -15.273 +HF5 HC21 HC21 H H 0 15.330 53.435 -11.493 +HF5 HD11 HD11 H H 0 13.002 56.457 -18.227 +HF5 HD21 HD21 H H 0 9.373 55.050 -16.826 +HF5 HE11 HE11 H H 0 12.122 56.644 -9.918 +HF5 HE21 HE21 H H 0 7.613 56.629 -13.303 +HF5 HE31 HE31 H H 0 9.698 59.485 -12.486 +HF5 HE41 HE41 H H 0 8.020 56.870 -10.506 loop_ _chem_comp_tree.comp_id @@ -64,103 +66,142 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HF5 OE4 n/a HFE START -HF5 HE41 OE4 . . -HF5 HFE OE4 ODE . -HF5 OE1 HFE HE11 . -HF5 HE11 OE1 . . -HF5 OE2 HFE HE21 . -HF5 HE21 OE2 . . -HF5 OE3 HFE HE31 . -HF5 HE31 OE3 . . -HF5 OAE HFE HFA . -HF5 HFA OAE OA1 . -HF5 OA1 HFA HA11 . -HF5 HA11 OA1 . . -HF5 ODE HFE HFD . -HF5 HFD ODE OCD . -HF5 OBD HFD . . -HF5 OAD HFD . . -HF5 OD1 HFD HD11 . -HF5 HD11 OD1 . . -HF5 OD2 HFD HD21 . -HF5 HD21 OD2 . . -HF5 OCD HFD HFC . -HF5 HFC OCD OBC . -HF5 O00 HFC . . -HF5 OAC HFC . . -HF5 OC1 HFC HC11 . -HF5 HC11 OC1 . . -HF5 OC2 HFC HC21 . -HF5 HC21 OC2 . . -HF5 OBC HFC HFB . -HF5 HFB OBC OB1 . -HF5 OAB HFB . . -HF5 OB3 HFB HB31 . -HF5 HB31 OB3 . . -HF5 OB2 HFB HB21 . -HF5 HB21 OB2 . . -HF5 OB1 HFB HB11 . -HF5 HB11 OB1 . END -HF5 OBD HFB . ADD -HF5 HFA O00 . ADD -HF5 HFA OAB . ADD -HF5 HFA OAC . ADD -HF5 HFA OAD . ADD -HF5 O00 HFB . ADD +HF5 OE4 n/a HFE START +HF5 HE41 OE4 . . +HF5 HFE OE4 ODE . +HF5 OE1 HFE HE11 . +HF5 HE11 OE1 . . +HF5 OE2 HFE HE21 . +HF5 HE21 OE2 . . +HF5 OE3 HFE HE31 . +HF5 HE31 OE3 . . +HF5 OAE HFE HFA . +HF5 HFA OAE OA1 . +HF5 OA1 HFA HA11 . +HF5 HA11 OA1 . . +HF5 ODE HFE HFD . +HF5 HFD ODE OCD . +HF5 OBD HFD . . +HF5 OAD HFD . . +HF5 OD1 HFD HD11 . +HF5 HD11 OD1 . . +HF5 OD2 HFD HD21 . +HF5 HD21 OD2 . . +HF5 OCD HFD HFC . +HF5 HFC OCD OBC . +HF5 O00 HFC . . +HF5 OAC HFC . . +HF5 OC1 HFC HC11 . +HF5 HC11 OC1 . . +HF5 OC2 HFC HC21 . +HF5 HC21 OC2 . . +HF5 OBC HFC HFB . +HF5 HFB OBC OB1 . +HF5 OAB HFB . . +HF5 OB3 HFB HB31 . +HF5 HB31 OB3 . . +HF5 OB2 HFB HB21 . +HF5 HB21 OB2 . . +HF5 OB1 HFB HB11 . +HF5 HB11 OB1 . END +HF5 OBD HFB . ADD +HF5 HFA O00 . ADD +HF5 HFA OAB . ADD +HF5 HFA OAC . ADD +HF5 HFA OAD . ADD +HF5 O00 HFB . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HF5 OBD O +HF5 O00 O +HF5 OAB O +HF5 OAC O +HF5 OAD O +HF5 OAE O +HF5 OA1 O(H) +HF5 OBC O +HF5 OB1 O(H) +HF5 OB2 O(H) +HF5 OB3 O(H) +HF5 OCD O +HF5 OC1 O(H) +HF5 OC2 O(H) +HF5 ODE O +HF5 OD1 O(H) +HF5 OD2 O(H) +HF5 OE1 O(H) +HF5 OE2 O(H) +HF5 OE3 O(H) +HF5 OE4 O(H) +HF5 HA11 H(O) +HF5 HB11 H(O) +HF5 HB21 H(O) +HF5 HB31 H(O) +HF5 HC11 H(O) +HF5 HC21 H(O) +HF5 HD11 H(O) +HF5 HD21 H(O) +HF5 HE11 H(O) +HF5 HE21 H(O) +HF5 HE31 H(O) +HF5 HE41 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HF5 OBD HFB single 2.203 0.020 2.203 0.020 -HF5 OBD HFD single 2.465 0.020 2.465 0.020 -HF5 HFA O00 single 2.167 0.020 2.167 0.020 -HF5 HFA OAB single 2.479 0.020 2.479 0.020 -HF5 HFA OAC single 2.484 0.020 2.484 0.020 -HF5 HFA OAD single 2.251 0.020 2.251 0.020 -HF5 HFA OAE single 2.472 0.020 2.472 0.020 -HF5 OA1 HFA single 1.800 0.020 1.800 0.020 -HF5 O00 HFB single 2.227 0.020 2.227 0.020 -HF5 O00 HFC single 2.215 0.020 2.215 0.020 -HF5 OAB HFB single 2.494 0.020 2.494 0.020 -HF5 OAC HFC single 1.800 0.020 1.800 0.020 -HF5 OAD HFD single 1.917 0.020 1.917 0.020 -HF5 OAE HFE single 1.800 0.020 1.800 0.020 -HF5 HA11 OA1 single 0.970 0.012 0.839 0.014 -HF5 HFB OBC single 2.440 0.020 2.440 0.020 -HF5 OB1 HFB single 1.800 0.020 1.800 0.020 -HF5 OB2 HFB single 1.800 0.020 1.800 0.020 -HF5 OB3 HFB single 1.800 0.020 1.800 0.020 -HF5 OBC HFC single 2.491 0.020 2.491 0.020 -HF5 HB11 OB1 single 0.970 0.012 0.839 0.014 -HF5 HB21 OB2 single 0.970 0.012 0.839 0.014 -HF5 HB31 OB3 single 0.970 0.012 0.839 0.014 -HF5 HFC OCD single 2.253 0.020 2.253 0.020 -HF5 OC1 HFC single 1.800 0.020 1.800 0.020 -HF5 OC2 HFC single 1.800 0.020 1.800 0.020 -HF5 OCD HFD single 1.800 0.020 1.800 0.020 -HF5 HC11 OC1 single 0.970 0.012 0.839 0.014 -HF5 HC21 OC2 single 0.970 0.012 0.839 0.014 -HF5 HFD ODE single 2.410 0.020 2.410 0.020 -HF5 OD1 HFD single 1.800 0.020 1.800 0.020 -HF5 OD2 HFD single 1.800 0.020 1.800 0.020 -HF5 ODE HFE single 2.109 0.020 2.109 0.020 -HF5 HD11 OD1 single 0.970 0.012 0.839 0.014 -HF5 HD21 OD2 single 0.970 0.012 0.839 0.014 -HF5 OE1 HFE single 2.388 0.020 2.388 0.020 -HF5 OE2 HFE single 2.499 0.020 2.499 0.020 -HF5 OE3 HFE single 2.457 0.020 2.457 0.020 -HF5 HFE OE4 single 2.474 0.020 2.474 0.020 -HF5 HE11 OE1 single 0.970 0.012 0.839 0.014 -HF5 HE21 OE2 single 0.970 0.012 0.839 0.014 -HF5 HE31 OE3 single 0.970 0.012 0.839 0.014 -HF5 HE41 OE4 single 0.970 0.012 0.839 0.014 +HF5 OBD HFB SING n 2.53 0.2 2.53 0.2 +HF5 OBD HFD SING n 2.53 0.2 2.53 0.2 +HF5 HFA O00 SING n 2.53 0.2 2.53 0.2 +HF5 HFA OAB SING n 2.53 0.2 2.53 0.2 +HF5 HFA OAC SING n 2.53 0.2 2.53 0.2 +HF5 HFA OAD SING n 2.53 0.2 2.53 0.2 +HF5 HFA OAE SING n 2.53 0.2 2.53 0.2 +HF5 HFA OA1 SING n 2.53 0.2 2.53 0.2 +HF5 O00 HFB SING n 2.53 0.2 2.53 0.2 +HF5 O00 HFC SING n 2.53 0.2 2.53 0.2 +HF5 OAB HFB SING n 2.53 0.2 2.53 0.2 +HF5 OAC HFC SING n 2.53 0.2 2.53 0.2 +HF5 OAD HFD SING n 2.53 0.2 2.53 0.2 +HF5 OAE HFE SING n 2.53 0.2 2.53 0.2 +HF5 HFB OBC SING n 2.53 0.2 2.53 0.2 +HF5 HFB OB1 SING n 2.53 0.2 2.53 0.2 +HF5 HFB OB2 SING n 2.53 0.2 2.53 0.2 +HF5 HFB OB3 SING n 2.53 0.2 2.53 0.2 +HF5 OBC HFC SING n 2.53 0.2 2.53 0.2 +HF5 HFC OCD SING n 2.53 0.2 2.53 0.2 +HF5 HFC OC1 SING n 2.53 0.2 2.53 0.2 +HF5 HFC OC2 SING n 2.53 0.2 2.53 0.2 +HF5 OCD HFD SING n 2.53 0.2 2.53 0.2 +HF5 HFD ODE SING n 2.53 0.2 2.53 0.2 +HF5 HFD OD1 SING n 2.53 0.2 2.53 0.2 +HF5 HFD OD2 SING n 2.53 0.2 2.53 0.2 +HF5 ODE HFE SING n 2.53 0.2 2.53 0.2 +HF5 HFE OE1 SING n 2.53 0.2 2.53 0.2 +HF5 HFE OE2 SING n 2.53 0.2 2.53 0.2 +HF5 HFE OE3 SING n 2.53 0.2 2.53 0.2 +HF5 HFE OE4 SING n 2.53 0.2 2.53 0.2 +HF5 OA1 HA11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OB1 HB11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OB2 HB21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OB3 HB31 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OC1 HC11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OC2 HC21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OD1 HD11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OD2 HD21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OE1 HE11 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OE2 HE21 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OE3 HE31 SINGLE n 0.972 0.0180 0.866 0.0200 +HF5 OE4 HE41 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -169,165 +210,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HF5 HE41 OE4 HFE 120.000 3.000 -HF5 OE4 HFE OE1 90.000 3.000 -HF5 OE4 HFE OE2 90.000 3.000 -HF5 OE4 HFE OE3 90.000 3.000 -HF5 OE4 HFE OAE 90.000 3.000 -HF5 OE4 HFE ODE 180.000 3.000 -HF5 OE1 HFE OE2 180.000 3.000 -HF5 OE1 HFE OE3 90.000 3.000 -HF5 OE2 HFE OE3 90.000 3.000 -HF5 OE1 HFE OAE 90.000 3.000 -HF5 OE2 HFE OAE 90.000 3.000 -HF5 OE3 HFE OAE 180.000 3.000 -HF5 OE1 HFE ODE 90.000 3.000 -HF5 OE2 HFE ODE 90.000 3.000 -HF5 OE3 HFE ODE 90.000 3.000 -HF5 OAE HFE ODE 90.000 3.000 -HF5 HFE OE1 HE11 120.000 3.000 -HF5 HFE OE2 HE21 120.000 3.000 -HF5 HFE OE3 HE31 120.000 3.000 -HF5 HFE OAE HFA 120.000 3.000 -HF5 OAE HFA OA1 116.020 3.000 -HF5 OAE HFA O00 132.305 3.000 -HF5 OAE HFA OAB 152.460 3.000 -HF5 OAE HFA OAC 61.143 3.000 -HF5 OAE HFA OAD 82.138 3.000 -HF5 O00 HFA OAB 66.393 3.000 -HF5 O00 HFA OAC 73.716 3.000 -HF5 OAB HFA OAC 139.756 3.000 -HF5 O00 HFA OAD 88.764 3.000 -HF5 OAB HFA OAD 77.973 3.000 -HF5 OAC HFA OAD 96.519 3.000 -HF5 OA1 HFA O00 111.660 3.000 -HF5 OA1 HFA OAB 51.805 3.000 -HF5 OA1 HFA OAC 159.945 3.000 -HF5 OA1 HFA OAD 102.805 3.000 -HF5 HFA OA1 HA11 120.000 3.000 -HF5 HFE ODE HFD 120.000 3.000 -HF5 ODE HFD OBD 172.217 3.000 -HF5 ODE HFD OAD 88.005 3.000 -HF5 ODE HFD OD1 103.820 3.000 -HF5 ODE HFD OD2 72.938 3.000 -HF5 ODE HFD OCD 82.537 3.000 -HF5 OBD HFD OAD 88.711 3.000 -HF5 OBD HFD OD1 76.811 3.000 -HF5 OAD HFD OD1 155.951 3.000 -HF5 OBD HFD OD2 101.259 3.000 -HF5 OAD HFD OD2 106.175 3.000 -HF5 OD1 HFD OD2 59.249 3.000 -HF5 OBD HFD OCD 105.215 3.000 -HF5 OAD HFD OCD 119.388 3.000 -HF5 OD1 HFD OCD 83.321 3.000 -HF5 OD2 HFD OCD 126.963 3.000 -HF5 HFD OBD HFB 120.000 3.000 -HF5 HFD OAD HFA 120.000 3.000 -HF5 HFD OD1 HD11 120.000 3.000 -HF5 HFD OD2 HD21 120.000 3.000 -HF5 HFD OCD HFC 120.000 3.000 -HF5 OCD HFC O00 109.603 3.000 -HF5 OCD HFC OAC 81.000 3.000 -HF5 OCD HFC OC1 74.421 3.000 -HF5 OCD HFC OC2 62.263 3.000 -HF5 OCD HFC OBC 100.532 3.000 -HF5 O00 HFC OAC 71.407 3.000 -HF5 O00 HFC OC1 152.279 3.000 -HF5 OAC HFC OC1 135.322 3.000 -HF5 O00 HFC OC2 126.354 3.000 -HF5 OAC HFC OC2 55.042 3.000 -HF5 OC1 HFC OC2 80.434 3.000 -HF5 O00 HFC OBC 76.046 3.000 -HF5 OAC HFC OBC 145.769 3.000 -HF5 OC1 HFC OBC 76.261 3.000 -HF5 OC2 HFC OBC 154.259 3.000 -HF5 HFC O00 HFA 120.000 3.000 -HF5 HFC O00 HFB 120.000 3.000 -HF5 HFA O00 HFB 120.000 3.000 -HF5 HFC OAC HFA 120.000 3.000 -HF5 HFC OC1 HC11 120.000 3.000 -HF5 HFC OC2 HC21 120.000 3.000 -HF5 HFC OBC HFB 120.000 3.000 -HF5 OBC HFB OAB 141.806 3.000 -HF5 OBC HFB OB3 54.064 3.000 -HF5 OBC HFB OB2 151.567 3.000 -HF5 OBC HFB OB1 100.860 3.000 -HF5 OBC HFB OBD 84.353 3.000 -HF5 OBC HFB O00 76.882 3.000 -HF5 OAB HFB OB3 163.495 3.000 -HF5 OAB HFB OB2 57.907 3.000 -HF5 OB3 HFB OB2 105.795 3.000 -HF5 OAB HFB OB1 94.021 3.000 -HF5 OB3 HFB OB1 84.773 3.000 -HF5 OB2 HFB OB1 96.291 3.000 -HF5 OBD HFB O00 96.135 3.000 -HF5 OAB HFB OBD 94.265 3.000 -HF5 OB3 HFB OBD 81.765 3.000 -HF5 OB2 HFB OBD 71.933 3.000 -HF5 OB1 HFB OBD 158.793 3.000 -HF5 OAB HFB O00 65.288 3.000 -HF5 OB3 HFB O00 130.924 3.000 -HF5 OB2 HFB O00 120.177 3.000 -HF5 OB1 HFB O00 105.063 3.000 -HF5 HFB OAB HFA 120.000 3.000 -HF5 HFB OB3 HB31 120.000 3.000 -HF5 HFB OB2 HB21 120.000 3.000 -HF5 HFB OB1 HB11 120.000 3.000 +HF5 HFB OB1 HB11 109.47 5.0 +HF5 HFB OB2 HB21 109.47 5.0 +HF5 HFB OB3 HB31 109.47 5.0 +HF5 HFD OD1 HD11 109.47 5.0 +HF5 HFD OD2 HD21 109.47 5.0 +HF5 HFA OA1 HA11 109.47 5.0 +HF5 HFC OC1 HC11 109.47 5.0 +HF5 HFC OC2 HC21 109.47 5.0 +HF5 HFE OE1 HE11 109.47 5.0 +HF5 HFE OE2 HE21 109.47 5.0 +HF5 HFE OE3 HE31 109.47 5.0 +HF5 HFE OE4 HE41 109.47 5.0 +HF5 OAB HFA OA1 71.997 5.0 +HF5 OAB HFA O00 72.002 5.0 +HF5 OAB HFA OAC 144.003 5.0 +HF5 OAB HFA OAD 90.0 5.0 +HF5 OAB HFA OAE 144.0 5.0 +HF5 OA1 HFA O00 143.999 5.0 +HF5 OA1 HFA OAC 144.0 5.0 +HF5 OA1 HFA OAD 90.0 5.0 +HF5 OA1 HFA OAE 72.003 5.0 +HF5 O00 HFA OAC 72.002 5.0 +HF5 O00 HFA OAD 90.0 5.0 +HF5 O00 HFA OAE 143.999 5.0 +HF5 OAC HFA OAD 90.0 5.0 +HF5 OAC HFA OAE 71.997 5.0 +HF5 OAD HFA OAE 90.0 5.0 +HF5 OB1 HFB OB2 90.0 5.0 +HF5 OB1 HFB OAB 90.0 5.0 +HF5 OB1 HFB OBD 180.0 5.0 +HF5 OB1 HFB OBC 90.0 5.0 +HF5 OB1 HFB OB3 90.0 5.0 +HF5 OB1 HFB O00 90.0 5.0 +HF5 OB2 HFB OAB 72.002 5.0 +HF5 OB2 HFB OBD 90.0 5.0 +HF5 OB2 HFB OBC 143.999 5.0 +HF5 OB2 HFB OB3 72.002 5.0 +HF5 OB2 HFB O00 143.999 5.0 +HF5 OAB HFB OBD 90.0 5.0 +HF5 OAB HFB OBC 144.0 5.0 +HF5 OAB HFB OB3 144.003 5.0 +HF5 OAB HFB O00 71.997 5.0 +HF5 OBD HFB OBC 90.0 5.0 +HF5 OBD HFB OB3 90.0 5.0 +HF5 OBD HFB O00 90.0 5.0 +HF5 OBC HFB OB3 71.997 5.0 +HF5 OBC HFB O00 72.003 5.0 +HF5 OB3 HFB O00 144.0 5.0 +HF5 OBC HFC OC1 72.002 5.0 +HF5 OBC HFC O00 71.997 5.0 +HF5 OBC HFC OAC 144.0 5.0 +HF5 OBC HFC OCD 90.0 5.0 +HF5 OBC HFC OC2 144.003 5.0 +HF5 OC1 HFC O00 143.999 5.0 +HF5 OC1 HFC OAC 143.999 5.0 +HF5 OC1 HFC OCD 90.0 5.0 +HF5 OC1 HFC OC2 72.002 5.0 +HF5 O00 HFC OAC 72.003 5.0 +HF5 O00 HFC OCD 90.0 5.0 +HF5 O00 HFC OC2 144.0 5.0 +HF5 OAC HFC OCD 90.0 5.0 +HF5 OAC HFC OC2 71.997 5.0 +HF5 OCD HFC OC2 90.0 5.0 +HF5 OBD HFD OD1 90.0 5.0 +HF5 OBD HFD OD2 90.0 5.0 +HF5 OBD HFD OAD 90.0 5.0 +HF5 OBD HFD OCD 90.0 5.0 +HF5 OBD HFD ODE 180.0 5.0 +HF5 OD1 HFD OD2 90.0 5.0 +HF5 OD1 HFD OAD 180.0 5.0 +HF5 OD1 HFD OCD 90.0 5.0 +HF5 OD1 HFD ODE 90.0 5.0 +HF5 OD2 HFD OAD 90.0 5.0 +HF5 OD2 HFD OCD 180.0 5.0 +HF5 OD2 HFD ODE 90.0 5.0 +HF5 OAD HFD OCD 90.0 5.0 +HF5 OAD HFD ODE 90.0 5.0 +HF5 OCD HFD ODE 90.0 5.0 +HF5 OAE HFE OE2 90.0 5.0 +HF5 OAE HFE OE4 90.0 5.0 +HF5 OAE HFE ODE 90.0 5.0 +HF5 OAE HFE OE1 90.0 5.0 +HF5 OAE HFE OE3 180.0 5.0 +HF5 OE2 HFE OE4 90.0 5.0 +HF5 OE2 HFE ODE 90.0 5.0 +HF5 OE2 HFE OE1 180.0 5.0 +HF5 OE2 HFE OE3 90.0 5.0 +HF5 OE4 HFE ODE 180.0 5.0 +HF5 OE4 HFE OE1 90.0 5.0 +HF5 OE4 HFE OE3 90.0 5.0 +HF5 ODE HFE OE1 90.0 5.0 +HF5 ODE HFE OE3 90.0 5.0 +HF5 OE1 HFE OE3 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -HF5 var_1 HE41 OE4 HFE OE2 0.000 20.000 1 -HF5 var_2 HE11 OE1 HFE OE4 0.000 20.000 1 -HF5 var_3 HE21 OE2 HFE OE4 0.000 20.000 1 -HF5 var_4 HE31 OE3 HFE OE4 0.000 20.000 1 -HF5 var_5 HFA OAE HFE ODE 0.000 20.000 1 -HF5 var_6 HFE OAE HFA OA1 -110.213 20.000 1 -HF5 var_7 OAE HFA O00 HFC 5.376 20.000 1 -HF5 var_8 OAE HFA OAB HFB 122.930 20.000 1 -HF5 var_9 OAE HFA OAC HFC -153.585 20.000 1 -HF5 var_10 OAE HFA OAD HFD 95.025 20.000 1 -HF5 var_11 OAE HFA OA1 HA11 -154.511 20.000 1 -HF5 var_12 HFD ODE HFE OAE 0.000 20.000 1 -HF5 var_13 HFE ODE HFD OCD -105.712 20.000 1 -HF5 var_14 ODE HFD OBD HFB -122.085 20.000 1 -HF5 var_15 HFD OBD HFB OBC -78.487 20.000 1 -HF5 var_16 ODE HFD OAD HFA -100.250 20.000 1 -HF5 var_17 ODE HFD OD1 HD11 91.305 20.000 1 -HF5 var_18 ODE HFD OD2 HD21 92.671 20.000 1 -HF5 var_19 ODE HFD OCD HFC 130.787 20.000 1 -HF5 var_20 HFD OCD HFC OBC 68.918 20.000 1 -HF5 var_21 OCD HFC O00 HFA -59.495 20.000 1 -HF5 var_22 HFC O00 HFB OBC 11.207 20.000 1 -HF5 var_23 OCD HFC OAC HFA 103.923 20.000 1 -HF5 var_24 OCD HFC OC1 HC11 146.400 20.000 1 -HF5 var_25 OCD HFC OC2 HC21 -99.416 20.000 1 -HF5 var_26 OCD HFC OBC HFB -98.316 20.000 1 -HF5 var_27 HFC OBC HFB OB1 -112.503 20.000 1 -HF5 var_28 OBC HFB OAB HFA 6.895 20.000 1 -HF5 var_29 OBC HFB OB3 HB31 16.165 20.000 1 -HF5 var_30 OBC HFB OB2 HB21 31.458 20.000 1 -HF5 var_31 OBC HFB OB1 HB11 -6.575 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HF5 acedrg 290 "dictionary generator" +HF5 acedrg_database 12 "data source" +HF5 rdkit 2019.09.1 "Chemoinformatics tool" +HF5 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HF5 chir_01 O00 HFA HFB HFC negativ . . . . . -HF5 chir_02 HFE OE4 ODE OE2 cross4 OAE OE1 OE3 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HF5 servalcat 0.4.62 'optimization tool' diff --git a/h/HFM.cif b/h/HFM.cif index cd63fde18a..51b269f865 100644 --- a/h/HFM.cif +++ b/h/HFM.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HFM HFM '2-FORMYL-PROTOPORPHRYN IX ' NON-POLYMER 73 43 . +HFM HFM "2-FORMYL-PROTOPORPHRYN IX" NON-POLYMER 71 42 . data_comp_HFM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HFM O2D O OC -0.500 0.000 0.000 0.000 -HFM CGD C C 0.000 -0.023 0.870 -0.898 -HFM O1D O OC -0.500 -0.464 2.021 -0.680 -HFM CBD C CH2 0.000 -0.133 0.443 -2.320 -HFM HBD1 H H 0.000 0.887 0.349 -2.696 -HFM HBD2 H H 0.000 -0.642 1.251 -2.849 -HFM CAD C CH2 0.000 -0.903 -0.901 -2.552 -HFM HAD1 H H 0.000 -1.974 -0.697 -2.619 -HFM HAD2 H H 0.000 -0.714 -1.575 -1.714 -HFM C3D C CR5 0.000 -0.422 -1.558 -3.858 -HFM C2D C CR5 0.000 0.802 -2.200 -4.036 -HFM CMD C CH3 0.000 2.030 -2.295 -3.135 -HFM HMD3 H H 0.000 2.353 -3.304 -3.077 -HFM HMD2 H H 0.000 2.812 -1.700 -3.533 -HFM HMD1 H H 0.000 1.788 -1.949 -2.163 -HFM C1D C CR5 0.000 0.792 -2.592 -5.424 -HFM CHD C C1 0.000 1.864 -3.111 -6.101 -HFM HHD H H 0.000 2.732 -3.296 -5.490 -HFM C4D C CR5 0.000 -1.146 -1.693 -5.059 -HFM CHA C C1 0.000 -2.528 -1.361 -5.251 -HFM HHA H H 0.000 -3.004 -0.856 -4.427 -HFM ND N NR5 0.000 -0.426 -2.324 -6.030 -HFM FE FE FE 0.000 -0.955 -2.716 -7.972 -HFM NB N NR5 0.000 -1.471 -3.165 -9.856 -HFM C4B C CR5 0.000 -2.067 -2.357 -10.799 -HFM C3B C CR5 0.000 -2.373 -3.066 -11.953 -HFM CAB C C1 0.000 -2.917 -2.490 -13.251 -HFM HAB H H 0.000 -2.477 -2.542 -14.232 -HFM OAB O OH1 0.000 -4.192 -1.838 -12.857 -HFM HOB H H 0.000 -4.782 -1.367 -13.508 -HFM C2B C CR5 0.000 -1.854 -4.310 -11.819 -HFM CMB C CH3 0.000 -1.751 -5.514 -12.828 -HFM HMB3 H H 0.000 -0.736 -5.809 -12.947 -HFM HMB2 H H 0.000 -2.308 -6.346 -12.468 -HFM HMB1 H H 0.000 -2.137 -5.232 -13.779 -HFM C1B C CR5 0.000 -1.406 -4.401 -10.449 -HFM CHB C C1 0.000 -0.929 -5.577 -9.806 -HFM HHB H H 0.000 -0.352 -6.482 -9.723 -HFM NC N NT 0.000 0.973 -3.152 -8.361 -HFM C4C C C 0.000 2.024 -3.448 -7.481 -HFM C3C C CH1 0.000 3.131 -3.965 -8.151 -HFM H3C3 H H 0.000 2.723 -4.984 -8.097 -HFM CAC C C1 0.000 4.389 -4.385 -7.401 -HFM HAC H H 0.000 4.403 -5.161 -6.655 -HFM CBC C C2 0.000 5.665 -3.573 -7.826 -HFM HBC2 H H 0.000 6.698 -3.729 -7.392 -HFM HBC1 H H 0.000 5.672 -2.754 -8.607 -HFM C2C C C 0.000 2.876 -3.894 -9.427 -HFM CMC C CH3 0.000 3.694 -4.282 -10.668 -HFM HMC3 H H 0.000 3.257 -5.129 -11.137 -HFM HMC2 H H 0.000 3.711 -3.475 -11.357 -HFM HMC1 H H 0.000 4.690 -4.518 -10.385 -HFM C1C C C 0.000 1.488 -3.537 -9.602 -HFM CHC C C1 0.000 0.736 -3.573 -10.766 -HFM HHC H H 0.000 1.139 -4.029 -11.655 -HFM NA N NR5 0.000 -2.832 -2.213 -7.534 -HFM C4A C CR5 0.000 -3.951 -2.260 -8.334 -HFM C3A C CR5 0.000 -5.113 -1.809 -7.700 -HFM CMA C CH3 0.000 -6.465 -1.625 -8.338 -HFM HMA3 H H 0.000 -7.214 -2.011 -7.696 -HFM HMA2 H H 0.000 -6.640 -0.594 -8.504 -HFM HMA1 H H 0.000 -6.492 -2.141 -9.262 -HFM C2A C CR5 0.000 -4.662 -1.306 -6.496 -HFM C1A C CR5 0.000 -3.328 -1.599 -6.344 -HFM CAA C CH2 0.000 -5.616 -0.617 -5.441 -HFM HAA1 H H 0.000 -6.478 -0.229 -5.986 -HFM HAA2 H H 0.000 -5.063 0.213 -4.996 -HFM CBA C CH2 0.000 -6.090 -1.562 -4.340 -HFM HBA1 H H 0.000 -5.229 -2.102 -3.940 -HFM HBA2 H H 0.000 -6.799 -2.275 -4.765 -HFM CGA C C 0.000 -6.772 -0.769 -3.207 -HFM O1A O OC -0.500 -7.271 -1.428 -2.268 -HFM O2A O OC -0.500 -6.732 0.480 -3.161 +HFM FE FE FE FE 3.00 24.975 24.611 27.854 +HFM CHA CHA C C1 0 21.673 25.046 27.398 +HFM CHB CHB C C1 0 25.141 22.567 25.188 +HFM CHC CHC C C1 0 28.309 25.086 27.828 +HFM CHD CHD C C1 0 24.749 25.733 31.028 +HFM NA NA N NRD5 -1 23.606 23.920 26.472 +HFM NB NB N NRD5 -1 26.511 23.898 26.678 +HFM NC NC N NRD5 0 26.344 25.331 29.223 +HFM ND ND N NRD5 -1 23.435 25.281 29.049 +HFM C1A C1A C CR5 0 22.277 24.181 26.474 +HFM C2A C2A C CR5 0 21.671 23.421 25.492 +HFM C3A C3A C CR5 0 22.656 22.709 24.867 +HFM C4A C4A C CR5 0 23.845 23.019 25.485 +HFM CMA CMA C CH3 0 22.444 21.754 23.721 +HFM CAA CAA C CH2 0 20.198 23.387 25.173 +HFM CBA CBA C CH2 0 19.412 22.356 25.978 +HFM CGA CGA C C 0 17.935 22.255 25.610 +HFM O1A O1A O O 0 17.112 22.877 26.313 +HFM O2A O2A O OC -1 17.623 21.555 24.623 +HFM C1B C1B C CR5 0 26.375 23.107 25.586 +HFM C2B C2B C CR5 0 27.598 23.004 24.934 +HFM C3B C3B C CR5 0 28.556 23.736 25.689 +HFM C4B C4B C CR5 0 27.845 24.285 26.756 +HFM CMB CMB C CH3 0 27.892 22.238 23.673 +HFM CAB CAB C C1 0 29.966 23.860 25.350 +HFM OAB OAB O OH1 0 30.810 24.587 26.046 +HFM C1C C1C C CR5 0 27.683 25.411 29.043 +HFM C2C C2C C CR5 0 28.290 25.792 30.236 +HFM C3C C3C C CR5 0 27.272 25.966 31.207 +HFM C4C C4C C CR5 0 26.077 25.699 30.538 +HFM CMC CMC C CH3 0 29.764 25.977 30.477 +HFM CAC CAC C C1 0 27.516 26.421 32.602 +HFM CBC CBC C C2 0 26.769 27.065 33.466 +HFM C1D C1D C CR5 0 23.533 25.728 30.326 +HFM C2D C2D C CR5 0 22.306 26.199 30.731 +HFM C3D C3D C CR5 0 21.430 26.000 29.700 +HFM C4D C4D C CR5 0 22.147 25.445 28.657 +HFM CMD CMD C CH3 0 21.958 26.797 32.069 +HFM CAD CAD C CH2 0 19.963 26.345 29.687 +HFM CBD CBD C CH2 0 19.656 27.744 29.159 +HFM CGD CGD C C 0 18.184 27.993 28.842 +HFM O1D O1D O O 0 17.743 27.584 27.747 +HFM O2D O2D O OC -1 17.494 28.592 29.694 +HFM HHA HHA H H 0 20.787 25.307 27.195 +HFM HHB HHB H H 0 25.196 21.871 24.550 +HFM HHC HHC H H 0 29.210 25.359 27.750 +HFM HHD HHD H H 0 24.679 25.875 31.959 +HFM HMA1 HMA1 H H 0 23.292 21.523 23.313 +HFM HMA2 HMA2 H H 0 21.879 22.169 23.048 +HFM HMA3 HMA3 H H 0 22.014 20.946 24.046 +HFM HAA1 HAA1 H H 0 20.068 23.207 24.217 +HFM HAA2 HAA2 H H 0 19.809 24.274 25.339 +HFM HBA1 HBA1 H H 0 19.482 22.580 26.934 +HFM HBA2 HBA2 H H 0 19.828 21.472 25.850 +HFM HMB1 HMB1 H H 0 28.548 22.718 23.142 +HFM HMB2 HMB2 H H 0 27.082 22.134 23.149 +HFM HMB3 HMB3 H H 0 28.243 21.362 23.900 +HFM HAB HAB H H 0 30.323 23.419 24.600 +HFM HOB HOB H H 0 31.651 24.547 25.686 +HFM HMC1 HMC1 H H 0 29.909 26.673 31.137 +HFM HMC2 HMC2 H H 0 30.206 26.235 29.653 +HFM HMC3 HMC3 H H 0 30.148 25.145 30.799 +HFM HAC HAC H H 0 28.394 26.290 32.925 +HFM HBC1 HBC1 H H 0 27.114 27.277 34.318 +HFM HBC2 HBC2 H H 0 25.887 27.311 33.243 +HFM HMD1 HMD1 H H 0 21.393 27.577 31.945 +HFM HMD2 HMD2 H H 0 22.764 27.069 32.536 +HFM HMD3 HMD3 H H 0 21.484 26.141 32.605 +HFM HAD1 HAD1 H H 0 19.594 26.263 30.594 +HFM HAD2 HAD2 H H 0 19.481 25.691 29.135 +HFM HBD1 HBD1 H H 0 20.182 27.895 28.340 +HFM HBD2 HBD2 H H 0 19.950 28.406 29.826 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,253 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HFM O2D n/a CGD START -HFM CGD O2D CBD . -HFM O1D CGD . . -HFM CBD CGD CAD . -HFM HBD1 CBD . . -HFM HBD2 CBD . . -HFM CAD CBD C3D . -HFM HAD1 CAD . . -HFM HAD2 CAD . . -HFM C3D CAD C4D . -HFM C2D C3D C1D . -HFM CMD C2D HMD1 . -HFM HMD3 CMD . . -HFM HMD2 CMD . . -HFM HMD1 CMD . . -HFM C1D C2D CHD . -HFM CHD C1D HHD . -HFM HHD CHD . . -HFM C4D C3D ND . -HFM CHA C4D HHA . -HFM HHA CHA . . -HFM ND C4D FE . -HFM FE ND NA . -HFM NB FE C4B . -HFM C4B NB C3B . -HFM C3B C4B C2B . -HFM CAB C3B OAB . -HFM HAB CAB . . -HFM OAB CAB HOB . -HFM HOB OAB . . -HFM C2B C3B C1B . -HFM CMB C2B HMB1 . -HFM HMB3 CMB . . -HFM HMB2 CMB . . -HFM HMB1 CMB . . -HFM C1B C2B CHB . -HFM CHB C1B HHB . -HFM HHB CHB . . -HFM NC FE C4C . -HFM C4C NC C3C . -HFM C3C C4C C2C . -HFM H3C3 C3C . . -HFM CAC C3C CBC . -HFM HAC CAC . . -HFM CBC CAC HBC1 . -HFM HBC2 CBC . . -HFM HBC1 CBC . . -HFM C2C C3C C1C . -HFM CMC C2C HMC1 . -HFM HMC3 CMC . . -HFM HMC2 CMC . . -HFM HMC1 CMC . . -HFM C1C C2C CHC . -HFM CHC C1C HHC . -HFM HHC CHC . . -HFM NA FE C4A . -HFM C4A NA C3A . -HFM C3A C4A C2A . -HFM CMA C3A HMA1 . -HFM HMA3 CMA . . -HFM HMA2 CMA . . -HFM HMA1 CMA . . -HFM C2A C3A CAA . -HFM C1A C2A . . -HFM CAA C2A CBA . -HFM HAA1 CAA . . -HFM HAA2 CAA . . -HFM CBA CAA CGA . -HFM HBA1 CBA . . -HFM HBA2 CBA . . -HFM CGA CBA O2A . -HFM O1A CGA . . -HFM O2A CGA . END -HFM CHA C1A . ADD -HFM CHB C4A . ADD -HFM CHC C4B . ADD -HFM CHD C4C . ADD -HFM NA C1A . ADD -HFM NB C1B . ADD -HFM NC C1C . ADD -HFM ND C1D . ADD +HFM O2D n/a CGD START +HFM CGD O2D CBD . +HFM O1D CGD . . +HFM CBD CGD CAD . +HFM HBD1 CBD . . +HFM HBD2 CBD . . +HFM CAD CBD C3D . +HFM HAD1 CAD . . +HFM HAD2 CAD . . +HFM C3D CAD C4D . +HFM C2D C3D C1D . +HFM CMD C2D HMD1 . +HFM HMD3 CMD . . +HFM HMD2 CMD . . +HFM HMD1 CMD . . +HFM C1D C2D CHD . +HFM CHD C1D HHD . +HFM HHD CHD . . +HFM C4D C3D ND . +HFM CHA C4D HHA . +HFM HHA CHA . . +HFM ND C4D FE . +HFM FE ND NA . +HFM NB FE C4B . +HFM C4B NB C3B . +HFM C3B C4B C2B . +HFM CAB C3B OAB . +HFM HAB CAB . . +HFM OAB CAB HOB . +HFM HOB OAB . . +HFM C2B C3B C1B . +HFM CMB C2B HMB1 . +HFM HMB3 CMB . . +HFM HMB2 CMB . . +HFM HMB1 CMB . . +HFM C1B C2B CHB . +HFM CHB C1B HHB . +HFM HHB CHB . . +HFM NC FE C4C . +HFM C4C NC C3C . +HFM C3C C4C C2C . +HFM H3C3 C3C . . +HFM CAC C3C CBC . +HFM HAC CAC . . +HFM CBC CAC HBC1 . +HFM HBC2 CBC . . +HFM HBC1 CBC . . +HFM C2C C3C C1C . +HFM CMC C2C HMC1 . +HFM HMC3 CMC . . +HFM HMC2 CMC . . +HFM HMC1 CMC . . +HFM C1C C2C CHC . +HFM CHC C1C HHC . +HFM HHC CHC . . +HFM NA FE C4A . +HFM C4A NA C3A . +HFM C3A C4A C2A . +HFM CMA C3A HMA1 . +HFM HMA3 CMA . . +HFM HMA2 CMA . . +HFM HMA1 CMA . . +HFM C2A C3A CAA . +HFM C1A C2A . . +HFM CAA C2A CBA . +HFM HAA1 CAA . . +HFM HAA2 CAA . . +HFM CBA CAA CGA . +HFM HBA1 CBA . . +HFM HBA2 CBA . . +HFM CGA CBA O2A . +HFM O1A CGA . . +HFM O2A CGA . END +HFM CHA C1A . ADD +HFM CHB C4A . ADD +HFM CHC C4B . ADD +HFM CHD C4C . ADD +HFM NA C1A . ADD +HFM NB C1B . ADD +HFM NC C1C . ADD +HFM ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HFM CHA C(C[5a]C[5a]N[5a])2(H) +HFM CHB C(C[5a]C[5a]N[5a])2(H) +HFM CHC C(C[5a]C[5a]N[5a])2(H) +HFM CHD C(C[5a]C[5a]N[5a])2(H) +HFM NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HFM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HFM NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HFM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HFM C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HFM C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HFM C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM CMA C(C[5a]C[5a]2)(H)3 +HFM CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HFM CBA C(CC[5a]HH)(COO)(H)2 +HFM CGA C(CCHH)(O)2 +HFM O1A O(CCO) +HFM O2A O(CCO) +HFM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HFM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HFM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +HFM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM CMB C(C[5a]C[5a]2)(H)3 +HFM CAB C(C[5a]C[5a]2)(OH)(H) +HFM OAB O(CC[5a]H)(H) +HFM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HFM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HFM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HFM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM CMC C(C[5a]C[5a]2)(H)3 +HFM CAC C(C[5a]C[5a]2)(CHH)(H) +HFM CBC C(CC[5a]H)(H)2 +HFM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HFM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HFM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HFM CMD C(C[5a]C[5a]2)(H)3 +HFM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HFM CBD C(CC[5a]HH)(COO)(H)2 +HFM CGD C(CCHH)(O)2 +HFM O1D O(CCO) +HFM O2D O(CCO) +HFM HHA H(CC[5a]2) +HFM HHB H(CC[5a]2) +HFM HHC H(CC[5a]2) +HFM HHD H(CC[5a]2) +HFM HMA1 H(CC[5a]HH) +HFM HMA2 H(CC[5a]HH) +HFM HMA3 H(CC[5a]HH) +HFM HAA1 H(CC[5a]CH) +HFM HAA2 H(CC[5a]CH) +HFM HBA1 H(CCCH) +HFM HBA2 H(CCCH) +HFM HMB1 H(CC[5a]HH) +HFM HMB2 H(CC[5a]HH) +HFM HMB3 H(CC[5a]HH) +HFM HAB H(CC[5a]O) +HFM HOB H(OC) +HFM HMC1 H(CC[5a]HH) +HFM HMC2 H(CC[5a]HH) +HFM HMC3 H(CC[5a]HH) +HFM HAC H(CC[5a]C) +HFM HBC1 H(CCH) +HFM HBC2 H(CCH) +HFM HMD1 H(CC[5a]HH) +HFM HMD2 H(CC[5a]HH) +HFM HMD3 H(CC[5a]HH) +HFM HAD1 H(CC[5a]CH) +HFM HAD2 H(CC[5a]CH) +HFM HBD1 H(CCCH) +HFM HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HFM NA FE single 2.090 0.020 2.090 0.020 -HFM NB FE single 2.090 0.020 2.090 0.020 -HFM NC FE single 1.945 0.020 1.945 0.020 -HFM FE ND single 2.090 0.020 2.090 0.020 -HFM CHA C1A double 1.483 0.020 1.483 0.020 -HFM CHA C4D single 1.483 0.020 1.483 0.020 -HFM HHA CHA single 1.082 0.013 0.975 0.010 -HFM CHB C4A double 1.483 0.020 1.483 0.020 -HFM CHB C1B single 1.483 0.020 1.483 0.020 -HFM HHB CHB single 1.082 0.013 0.975 0.010 -HFM CHC C4B double 1.483 0.020 1.483 0.020 -HFM CHC C1C single 1.475 0.020 1.475 0.020 -HFM HHC CHC single 1.082 0.013 0.975 0.010 -HFM CHD C4C double 1.340 0.020 1.340 0.020 -HFM CHD C1D single 1.483 0.020 1.483 0.020 -HFM HHD CHD single 1.082 0.013 0.975 0.010 -HFM NA C1A single 1.337 0.020 1.337 0.020 -HFM C4A NA single 1.337 0.020 1.337 0.020 -HFM NB C1B single 1.337 0.020 1.337 0.020 -HFM C4B NB single 1.337 0.020 1.337 0.020 -HFM NC C1C single 1.416 0.020 1.416 0.020 -HFM C4C NC single 1.416 0.020 1.416 0.020 -HFM ND C1D single 1.337 0.020 1.337 0.020 -HFM ND C4D single 1.337 0.020 1.337 0.020 -HFM C1A C2A single 1.490 0.020 1.490 0.020 -HFM C2A C3A double 1.490 0.020 1.490 0.020 -HFM CAA C2A single 1.510 0.020 1.510 0.020 -HFM C3A C4A single 1.490 0.020 1.490 0.020 -HFM CMA C3A single 1.506 0.020 1.506 0.020 -HFM HMA1 CMA single 1.089 0.010 0.989 0.005 -HFM HMA2 CMA single 1.089 0.010 0.989 0.005 -HFM HMA3 CMA single 1.089 0.010 0.989 0.005 -HFM CBA CAA single 1.524 0.020 1.524 0.020 -HFM HAA1 CAA single 1.089 0.010 0.989 0.005 -HFM HAA2 CAA single 1.089 0.010 0.989 0.005 -HFM CGA CBA single 1.510 0.020 1.510 0.020 -HFM HBA1 CBA single 1.089 0.010 0.989 0.005 -HFM HBA2 CBA single 1.089 0.010 0.989 0.005 -HFM O1A CGA deloc 1.250 0.020 1.250 0.020 -HFM O2A CGA deloc 1.250 0.020 1.250 0.020 -HFM C1B C2B double 1.490 0.020 1.490 0.020 -HFM C2B C3B single 1.490 0.020 1.490 0.020 -HFM CMB C2B single 1.506 0.020 1.506 0.020 -HFM C3B C4B single 1.490 0.020 1.490 0.020 -HFM CAB C3B double 1.483 0.020 1.483 0.020 -HFM HMB1 CMB single 1.089 0.010 0.989 0.005 -HFM HMB2 CMB single 1.089 0.010 0.989 0.005 -HFM HMB3 CMB single 1.089 0.010 0.989 0.005 -HFM OAB CAB single 1.330 0.020 1.330 0.020 -HFM HAB CAB single 1.082 0.013 0.975 0.010 -HFM HOB OAB single 0.970 0.012 0.839 0.014 -HFM C1C C2C double 1.330 0.020 1.330 0.020 -HFM C2C C3C single 1.500 0.020 1.500 0.020 -HFM CMC C2C single 1.500 0.020 1.500 0.020 -HFM C3C C4C single 1.500 0.020 1.500 0.020 -HFM CAC C3C single 1.510 0.020 1.510 0.020 -HFM H3C3 C3C single 1.089 0.010 0.989 0.005 -HFM HMC1 CMC single 1.089 0.010 0.989 0.005 -HFM HMC2 CMC single 1.089 0.010 0.989 0.005 -HFM HMC3 CMC single 1.089 0.010 0.989 0.005 -HFM CBC CAC double 1.320 0.020 1.320 0.020 -HFM HAC CAC single 1.082 0.013 0.975 0.010 -HFM HBC1 CBC single 1.082 0.013 0.975 0.010 -HFM HBC2 CBC single 1.082 0.013 0.975 0.010 -HFM C1D C2D double 1.490 0.020 1.490 0.020 -HFM C2D C3D single 1.490 0.020 1.490 0.020 -HFM CMD C2D single 1.506 0.020 1.506 0.020 -HFM C4D C3D double 1.490 0.020 1.490 0.020 -HFM C3D CAD single 1.510 0.020 1.510 0.020 -HFM HMD1 CMD single 1.089 0.010 0.989 0.005 -HFM HMD2 CMD single 1.089 0.010 0.989 0.005 -HFM HMD3 CMD single 1.089 0.010 0.989 0.005 -HFM CAD CBD single 1.524 0.020 1.524 0.020 -HFM HAD1 CAD single 1.089 0.010 0.989 0.005 -HFM HAD2 CAD single 1.089 0.010 0.989 0.005 -HFM CBD CGD single 1.510 0.020 1.510 0.020 -HFM HBD1 CBD single 1.089 0.010 0.989 0.005 -HFM HBD2 CBD single 1.089 0.010 0.989 0.005 -HFM O1D CGD deloc 1.250 0.020 1.250 0.020 -HFM CGD O2D deloc 1.250 0.020 1.250 0.020 +HFM FE NA SING n 1.99 0.07 1.99 0.07 +HFM FE NB SING n 1.99 0.07 1.99 0.07 +HFM FE NC SING n 1.99 0.07 1.99 0.07 +HFM FE ND SING n 1.99 0.07 1.99 0.07 +HFM CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HFM CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HFM CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HFM CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HFM CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HFM CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HFM CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HFM CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HFM NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HFM NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HFM NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HFM NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HFM NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HFM NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HFM ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HFM ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HFM C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HFM C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HFM C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HFM C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HFM C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HFM CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HFM CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HFM CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HFM CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HFM C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +HFM C2B C3B SINGLE y 1.413 0.0200 1.413 0.0200 +HFM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HFM C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HFM C3B CAB DOUBLE n 1.443 0.0132 1.443 0.0132 +HFM CAB OAB SINGLE n 1.312 0.0200 1.312 0.0200 +HFM C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HFM C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HFM C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HFM C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HFM C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HFM CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HFM C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HFM C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HFM C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HFM C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HFM C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HFM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HFM CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HFM CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HFM CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HFM CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HFM CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HFM CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HFM CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HFM CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HFM CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HFM CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HFM CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HFM CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CAB HAB SINGLE n 1.085 0.0150 0.941 0.0200 +HFM OAB HOB SINGLE n 0.966 0.0059 0.915 0.0200 +HFM CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HFM CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HFM CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HFM CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HFM CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HFM CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HFM CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HFM CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,151 +355,140 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HFM O2D CGD O1D 123.000 3.000 -HFM O2D CGD CBD 118.500 3.000 -HFM O1D CGD CBD 118.500 3.000 -HFM CGD CBD HBD1 109.470 3.000 -HFM CGD CBD HBD2 109.470 3.000 -HFM CGD CBD CAD 109.470 3.000 -HFM HBD1 CBD HBD2 107.900 3.000 -HFM HBD1 CBD CAD 109.470 3.000 -HFM HBD2 CBD CAD 109.470 3.000 -HFM CBD CAD HAD1 109.470 3.000 -HFM CBD CAD HAD2 109.470 3.000 -HFM CBD CAD C3D 109.470 3.000 -HFM HAD1 CAD HAD2 107.900 3.000 -HFM HAD1 CAD C3D 109.470 3.000 -HFM HAD2 CAD C3D 109.470 3.000 -HFM CAD C3D C2D 126.000 3.000 -HFM CAD C3D C4D 126.000 3.000 -HFM C2D C3D C4D 108.000 3.000 -HFM C3D C2D CMD 126.000 3.000 -HFM C3D C2D C1D 108.000 3.000 -HFM CMD C2D C1D 126.000 3.000 -HFM C2D CMD HMD3 109.470 3.000 -HFM C2D CMD HMD2 109.470 3.000 -HFM C2D CMD HMD1 109.470 3.000 -HFM HMD3 CMD HMD2 109.470 3.000 -HFM HMD3 CMD HMD1 109.470 3.000 -HFM HMD2 CMD HMD1 109.470 3.000 -HFM C2D C1D CHD 117.000 3.000 -HFM C2D C1D ND 108.000 3.000 -HFM CHD C1D ND 108.000 3.000 -HFM C1D CHD HHD 120.000 3.000 -HFM C1D CHD C4C 120.000 3.000 -HFM HHD CHD C4C 120.000 3.000 -HFM C3D C4D CHA 117.000 3.000 -HFM C3D C4D ND 108.000 3.000 -HFM CHA C4D ND 108.000 3.000 -HFM C4D CHA HHA 120.000 3.000 -HFM C4D CHA C1A 120.000 3.000 -HFM HHA CHA C1A 120.000 3.000 -HFM C4D ND FE 126.000 3.000 -HFM C4D ND C1D 108.000 3.000 -HFM FE ND C1D 126.000 3.000 -HFM ND FE NB 180.000 3.000 -HFM ND FE NC 90.000 3.000 -HFM ND FE NA 90.000 3.000 -HFM NB FE NC 90.000 3.000 -HFM NB FE NA 90.000 3.000 -HFM NC FE NA 180.000 3.000 -HFM FE NB C4B 126.000 3.000 -HFM FE NB C1B 126.000 3.000 -HFM C4B NB C1B 108.000 3.000 -HFM NB C4B C3B 108.000 3.000 -HFM NB C4B CHC 108.000 3.000 -HFM C3B C4B CHC 117.000 3.000 -HFM C4B C3B CAB 117.000 3.000 -HFM C4B C3B C2B 108.000 3.000 -HFM CAB C3B C2B 117.000 3.000 -HFM C3B CAB HAB 120.000 3.000 -HFM C3B CAB OAB 120.000 3.000 -HFM HAB CAB OAB 120.000 3.000 -HFM CAB OAB HOB 120.000 3.000 -HFM C3B C2B CMB 126.000 3.000 -HFM C3B C2B C1B 108.000 3.000 -HFM CMB C2B C1B 126.000 3.000 -HFM C2B CMB HMB3 109.470 3.000 -HFM C2B CMB HMB2 109.470 3.000 -HFM C2B CMB HMB1 109.470 3.000 -HFM HMB3 CMB HMB2 109.470 3.000 -HFM HMB3 CMB HMB1 109.470 3.000 -HFM HMB2 CMB HMB1 109.470 3.000 -HFM C2B C1B CHB 117.000 3.000 -HFM C2B C1B NB 108.000 3.000 -HFM CHB C1B NB 108.000 3.000 -HFM C1B CHB HHB 120.000 3.000 -HFM C1B CHB C4A 120.000 3.000 -HFM HHB CHB C4A 120.000 3.000 -HFM FE NC C4C 109.500 3.000 -HFM FE NC C1C 109.500 3.000 -HFM C4C NC C1C 109.470 3.000 -HFM NC C4C C3C 120.000 3.000 -HFM NC C4C CHD 120.000 3.000 -HFM C3C C4C CHD 120.000 3.000 -HFM C4C C3C H3C3 108.810 3.000 -HFM C4C C3C CAC 109.470 3.000 -HFM C4C C3C C2C 111.000 3.000 -HFM H3C3 C3C CAC 108.810 3.000 -HFM H3C3 C3C C2C 108.810 3.000 -HFM CAC C3C C2C 109.470 3.000 -HFM C3C CAC HAC 120.000 3.000 -HFM C3C CAC CBC 120.000 3.000 -HFM HAC CAC CBC 120.000 3.000 -HFM CAC CBC HBC2 120.000 3.000 -HFM CAC CBC HBC1 120.000 3.000 -HFM HBC2 CBC HBC1 120.000 3.000 -HFM C3C C2C CMC 120.000 3.000 -HFM C3C C2C C1C 120.000 3.000 -HFM CMC C2C C1C 120.000 3.000 -HFM C2C CMC HMC3 109.470 3.000 -HFM C2C CMC HMC2 109.470 3.000 -HFM C2C CMC HMC1 109.470 3.000 -HFM HMC3 CMC HMC2 109.470 3.000 -HFM HMC3 CMC HMC1 109.470 3.000 -HFM HMC2 CMC HMC1 109.470 3.000 -HFM C2C C1C CHC 120.000 3.000 -HFM C2C C1C NC 120.000 3.000 -HFM CHC C1C NC 120.000 3.000 -HFM C1C CHC HHC 120.000 3.000 -HFM C1C CHC C4B 120.000 3.000 -HFM HHC CHC C4B 120.000 3.000 -HFM FE NA C4A 126.000 3.000 -HFM FE NA C1A 126.000 3.000 -HFM C4A NA C1A 108.000 3.000 -HFM NA C4A C3A 108.000 3.000 -HFM NA C4A CHB 108.000 3.000 -HFM C3A C4A CHB 117.000 3.000 -HFM C4A C3A CMA 126.000 3.000 -HFM C4A C3A C2A 108.000 3.000 -HFM CMA C3A C2A 126.000 3.000 -HFM C3A CMA HMA3 109.470 3.000 -HFM C3A CMA HMA2 109.470 3.000 -HFM C3A CMA HMA1 109.470 3.000 -HFM HMA3 CMA HMA2 109.470 3.000 -HFM HMA3 CMA HMA1 109.470 3.000 -HFM HMA2 CMA HMA1 109.470 3.000 -HFM C3A C2A C1A 108.000 3.000 -HFM C3A C2A CAA 126.000 3.000 -HFM C1A C2A CAA 126.000 3.000 -HFM C2A C1A CHA 117.000 3.000 -HFM C2A C1A NA 108.000 3.000 -HFM CHA C1A NA 108.000 3.000 -HFM C2A CAA HAA1 109.470 3.000 -HFM C2A CAA HAA2 109.470 3.000 -HFM C2A CAA CBA 109.470 3.000 -HFM HAA1 CAA HAA2 107.900 3.000 -HFM HAA1 CAA CBA 109.470 3.000 -HFM HAA2 CAA CBA 109.470 3.000 -HFM CAA CBA HBA1 109.470 3.000 -HFM CAA CBA HBA2 109.470 3.000 -HFM CAA CBA CGA 109.470 3.000 -HFM HBA1 CBA HBA2 107.900 3.000 -HFM HBA1 CBA CGA 109.470 3.000 -HFM HBA2 CBA CGA 109.470 3.000 -HFM CBA CGA O1A 118.500 3.000 -HFM CBA CGA O2A 118.500 3.000 -HFM O1A CGA O2A 123.000 3.000 +HFM C1A CHA C4D 124.237 3.00 +HFM C1A CHA HHA 117.882 3.00 +HFM C4D CHA HHA 117.882 3.00 +HFM C4A CHB C1B 124.237 3.00 +HFM C4A CHB HHB 117.882 3.00 +HFM C1B CHB HHB 117.882 3.00 +HFM C4B CHC C1C 124.237 3.00 +HFM C4B CHC HHC 117.882 3.00 +HFM C1C CHC HHC 117.882 3.00 +HFM C4C CHD C1D 124.237 3.00 +HFM C4C CHD HHD 117.882 3.00 +HFM C1D CHD HHD 117.882 3.00 +HFM C1A NA C4A 105.249 3.00 +HFM C1B NB C4B 105.796 3.00 +HFM C1C NC C4C 105.796 3.00 +HFM C1D ND C4D 105.249 3.00 +HFM CHA C1A NA 122.751 3.00 +HFM CHA C1A C2A 128.506 3.00 +HFM NA C1A C2A 108.743 1.50 +HFM C1A C2A C3A 108.632 3.00 +HFM C1A C2A CAA 125.377 3.00 +HFM C3A C2A CAA 125.990 1.50 +HFM C2A C3A C4A 108.632 3.00 +HFM C2A C3A CMA 124.744 3.00 +HFM C4A C3A CMA 126.624 1.50 +HFM CHB C4A NA 122.751 3.00 +HFM CHB C4A C3A 128.506 3.00 +HFM NA C4A C3A 108.743 1.50 +HFM C3A CMA HMA1 109.572 1.50 +HFM C3A CMA HMA2 109.572 1.50 +HFM C3A CMA HMA3 109.572 1.50 +HFM HMA1 CMA HMA2 109.322 1.87 +HFM HMA1 CMA HMA3 109.322 1.87 +HFM HMA2 CMA HMA3 109.322 1.87 +HFM C2A CAA CBA 113.932 3.00 +HFM C2A CAA HAA1 109.001 1.50 +HFM C2A CAA HAA2 109.001 1.50 +HFM CBA CAA HAA1 108.631 1.50 +HFM CBA CAA HAA2 108.631 1.50 +HFM HAA1 CAA HAA2 107.419 2.31 +HFM CAA CBA CGA 114.716 3.00 +HFM CAA CBA HBA1 108.790 1.50 +HFM CAA CBA HBA2 108.790 1.50 +HFM CGA CBA HBA1 108.586 1.50 +HFM CGA CBA HBA2 108.586 1.50 +HFM HBA1 CBA HBA2 107.505 1.50 +HFM CBA CGA O1A 117.968 3.00 +HFM CBA CGA O2A 117.968 3.00 +HFM O1A CGA O2A 124.063 1.82 +HFM CHB C1B NB 122.477 3.00 +HFM CHB C1B C2B 128.232 3.00 +HFM NB C1B C2B 109.291 1.50 +HFM C1B C2B C3B 108.186 3.00 +HFM C1B C2B CMB 126.778 1.50 +HFM C3B C2B CMB 125.036 3.00 +HFM C2B C3B C4B 107.432 3.00 +HFM C2B C3B CAB 127.132 3.00 +HFM C4B C3B CAB 125.436 3.00 +HFM CHC C4B NB 121.757 3.00 +HFM CHC C4B C3B 128.949 3.00 +HFM NB C4B C3B 109.294 2.29 +HFM C2B CMB HMB1 109.572 1.50 +HFM C2B CMB HMB2 109.572 1.50 +HFM C2B CMB HMB3 109.572 1.50 +HFM HMB1 CMB HMB2 109.322 1.87 +HFM HMB1 CMB HMB3 109.322 1.87 +HFM HMB2 CMB HMB3 109.322 1.87 +HFM C3B CAB OAB 118.122 3.00 +HFM C3B CAB HAB 121.534 2.64 +HFM OAB CAB HAB 120.344 3.00 +HFM CAB OAB HOB 110.328 3.00 +HFM CHC C1C NC 122.477 3.00 +HFM CHC C1C C2C 128.232 3.00 +HFM NC C1C C2C 109.291 1.50 +HFM C1C C2C C3C 108.186 3.00 +HFM C1C C2C CMC 126.778 1.50 +HFM C3C C2C CMC 125.036 3.00 +HFM C2C C3C C4C 107.432 3.00 +HFM C2C C3C CAC 125.770 3.00 +HFM C4C C3C CAC 126.798 3.00 +HFM CHD C4C NC 121.757 3.00 +HFM CHD C4C C3C 128.949 3.00 +HFM NC C4C C3C 109.294 2.29 +HFM C2C CMC HMC1 109.572 1.50 +HFM C2C CMC HMC2 109.572 1.50 +HFM C2C CMC HMC3 109.572 1.50 +HFM HMC1 CMC HMC2 109.322 1.87 +HFM HMC1 CMC HMC3 109.322 1.87 +HFM HMC2 CMC HMC3 109.322 1.87 +HFM C3C CAC CBC 127.109 3.00 +HFM C3C CAC HAC 116.019 1.61 +HFM CBC CAC HAC 116.872 2.59 +HFM CAC CBC HBC1 119.970 1.50 +HFM CAC CBC HBC2 119.970 1.50 +HFM HBC1 CBC HBC2 120.061 1.50 +HFM CHD C1D ND 122.751 3.00 +HFM CHD C1D C2D 128.506 3.00 +HFM ND C1D C2D 108.743 1.50 +HFM C1D C2D C3D 108.632 3.00 +HFM C1D C2D CMD 126.624 1.50 +HFM C3D C2D CMD 124.744 3.00 +HFM C2D C3D C4D 108.632 3.00 +HFM C2D C3D CAD 125.990 1.50 +HFM C4D C3D CAD 125.377 3.00 +HFM CHA C4D ND 122.751 3.00 +HFM CHA C4D C3D 128.506 3.00 +HFM ND C4D C3D 108.743 1.50 +HFM C2D CMD HMD1 109.572 1.50 +HFM C2D CMD HMD2 109.572 1.50 +HFM C2D CMD HMD3 109.572 1.50 +HFM HMD1 CMD HMD2 109.322 1.87 +HFM HMD1 CMD HMD3 109.322 1.87 +HFM HMD2 CMD HMD3 109.322 1.87 +HFM C3D CAD CBD 113.932 3.00 +HFM C3D CAD HAD1 109.001 1.50 +HFM C3D CAD HAD2 109.001 1.50 +HFM CBD CAD HAD1 108.631 1.50 +HFM CBD CAD HAD2 108.631 1.50 +HFM HAD1 CAD HAD2 107.419 2.31 +HFM CAD CBD CGD 114.716 3.00 +HFM CAD CBD HBD1 108.790 1.50 +HFM CAD CBD HBD2 108.790 1.50 +HFM CGD CBD HBD1 108.586 1.50 +HFM CGD CBD HBD2 108.586 1.50 +HFM HBD1 CBD HBD2 107.505 1.50 +HFM CBD CGD O1D 117.968 3.00 +HFM CBD CGD O2D 117.968 3.00 +HFM O1D CGD O2D 124.063 1.82 +HFM NA FE NB 89.849 5.663 +HFM NA FE ND 89.849 5.663 +HFM NA FE NC 180.0 14.239 +HFM NB FE ND 180.0 14.239 +HFM NB FE NC 89.849 5.663 +HFM ND FE NC 89.849 5.663 loop_ _chem_comp_tor.comp_id @@ -434,149 +500,189 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HFM var_1 O2D CGD CBD CAD 29.480 20.000 3 -HFM var_2 CGD CBD CAD C3D -154.063 20.000 3 -HFM var_3 CBD CAD C3D C4D -110.046 20.000 2 -HFM CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HFM var_4 C3D C2D CMD HMD1 12.322 20.000 1 -HFM CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HFM var_5 C2D C1D CHD C4C 180.000 20.000 1 -HFM var_6 C1D CHD C4C NC 0.000 20.000 1 -HFM CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HFM var_7 C3D C4D CHA C1A 180.000 20.000 1 -HFM var_8 C4D CHA C1A C2A 180.000 20.000 1 -HFM CONST_4 C3D C4D ND FE 180.000 0.000 0 -HFM CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HFM var_9 C1D ND FE NC 0.000 20.000 1 -HFM var_10 C4B NB FE NC 0.000 20.000 1 -HFM CONST_6 FE NB C1B C2B 180.000 0.000 0 -HFM CONST_7 FE NB C4B C3B 180.000 0.000 0 -HFM CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HFM CONST_9 C4B C3B CAB OAB -58.966 0.000 0 -HFM var_11 C3B CAB OAB HOB -179.997 20.000 1 -HFM CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HFM var_12 C3B C2B CMB HMB1 2.741 20.000 1 -HFM CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HFM var_13 C2B C1B CHB C4A 180.000 20.000 1 -HFM var_14 C1B CHB C4A NA 0.000 20.000 1 -HFM var_15 C4C NC FE ND 0.000 20.000 1 -HFM var_16 FE NC C1C C2C 180.000 20.000 1 -HFM var_17 FE NC C4C C3C 180.000 20.000 1 -HFM var_18 NC C4C C3C C2C 0.000 20.000 3 -HFM var_19 C4C C3C CAC CBC -118.762 20.000 1 -HFM CONST_12 C3C CAC CBC HBC1 0.033 0.000 0 -HFM var_20 C4C C3C C2C C1C 0.000 20.000 3 -HFM var_21 C3C C2C CMC HMC1 -9.765 20.000 1 -HFM var_22 C3C C2C C1C CHC 180.000 20.000 1 -HFM var_23 C2C C1C CHC C4B 180.000 20.000 1 -HFM var_24 C1C CHC C4B NB 0.000 20.000 1 -HFM var_25 C1A NA FE ND 0.000 20.000 1 -HFM CONST_13 FE NA C1A C2A 180.000 0.000 0 -HFM CONST_14 FE NA C4A C3A 180.000 0.000 0 -HFM CONST_15 NA C4A C3A C2A 0.000 0.000 0 -HFM var_26 C4A C3A CMA HMA1 16.069 20.000 1 -HFM CONST_16 C4A C3A C2A CAA 180.000 0.000 0 -HFM CONST_17 C3A C2A C1A CHA 180.000 0.000 0 -HFM var_27 C3A C2A CAA CBA 96.307 20.000 2 -HFM var_28 C2A CAA CBA CGA 168.669 20.000 3 -HFM var_29 CAA CBA CGA O2A -9.619 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HFM chir_01 NC FE C1C C4C positiv -HFM chir_02 C3C C2C C4C CAC positiv -HFM chir_03 FE ND NB NC cross2 +HFM sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HFM sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HFM sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HFM sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HFM const_11 C2A C3A C4A NA 0.000 0.0 1 +HFM const_14 CMA C3A C4A CHB 0.000 0.0 1 +HFM sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +HFM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HFM sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HFM const_17 NB C1B C2B C3B 0.000 0.0 1 +HFM const_20 CHB C1B C2B CMB 0.000 0.0 1 +HFM const_21 C1B C2B C3B C4B 0.000 0.0 1 +HFM const_24 CMB C2B C3B CAB 0.000 0.0 1 +HFM sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +HFM sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HFM sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HFM sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HFM sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HFM const_25 C2B C3B C4B NB 0.000 0.0 1 +HFM const_28 CAB C3B C4B CHC 0.000 0.0 1 +HFM sp2_sp2_97 C2B C3B CAB OAB 180.000 5.0 2 +HFM sp2_sp2_100 C4B C3B CAB HAB 180.000 5.0 2 +HFM sp2_sp2_101 C3B CAB OAB HOB 180.000 5.0 2 +HFM const_31 NC C1C C2C C3C 0.000 0.0 1 +HFM const_34 CHC C1C C2C CMC 0.000 0.0 1 +HFM const_35 C1C C2C C3C C4C 0.000 0.0 1 +HFM const_38 CMC C2C C3C CAC 0.000 0.0 1 +HFM sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +HFM const_39 C2C C3C C4C NC 0.000 0.0 1 +HFM const_42 CAC C3C C4C CHD 0.000 0.0 1 +HFM sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +HFM sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +HFM sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HFM sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HFM sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HFM sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HFM sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +HFM sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +HFM const_45 ND C1D C2D C3D 0.000 0.0 1 +HFM const_48 CHD C1D C2D CMD 0.000 0.0 1 +HFM const_49 C1D C2D C3D C4D 0.000 0.0 1 +HFM const_52 CMD C2D C3D CAD 0.000 0.0 1 +HFM sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +HFM const_53 C2D C3D C4D ND 0.000 0.0 1 +HFM const_56 CAD C3D C4D CHA 0.000 0.0 1 +HFM sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +HFM sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HFM sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +HFM sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HFM sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HFM sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HFM sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HFM const_89 C3A C4A NA C1A 0.000 0.0 1 +HFM const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HFM const_15 C2B C1B NB C4B 0.000 0.0 1 +HFM const_91 C3B C4B NB C1B 0.000 0.0 1 +HFM const_29 C2C C1C NC C4C 0.000 0.0 1 +HFM const_93 C3C C4C NC C1C 0.000 0.0 1 +HFM const_43 C2D C1D ND C4D 0.000 0.0 1 +HFM const_95 C3D C4D ND C1D 0.000 0.0 1 +HFM const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HFM const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HFM const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HFM const_10 CAA C2A C3A CMA 0.000 0.0 1 +HFM sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HFM plan-1 CHA 0.020 -HFM plan-1 C1A 0.020 -HFM plan-1 C4D 0.020 -HFM plan-1 HHA 0.020 -HFM plan-2 CHB 0.020 -HFM plan-2 C4A 0.020 -HFM plan-2 C1B 0.020 -HFM plan-2 HHB 0.020 -HFM plan-3 CHC 0.020 -HFM plan-3 C4B 0.020 -HFM plan-3 C1C 0.020 -HFM plan-3 HHC 0.020 -HFM plan-4 CHD 0.020 -HFM plan-4 C4C 0.020 -HFM plan-4 C1D 0.020 -HFM plan-4 HHD 0.020 -HFM plan-5 NA 0.020 -HFM plan-5 FE 0.020 -HFM plan-5 C1A 0.020 -HFM plan-5 C4A 0.020 -HFM plan-5 C2A 0.020 -HFM plan-5 C3A 0.020 -HFM plan-5 CHA 0.020 -HFM plan-5 CAA 0.020 -HFM plan-5 CMA 0.020 -HFM plan-5 CHB 0.020 -HFM plan-5 HHA 0.020 -HFM plan-5 HHB 0.020 -HFM plan-6 NB 0.020 -HFM plan-6 FE 0.020 -HFM plan-6 C1B 0.020 -HFM plan-6 C4B 0.020 -HFM plan-6 C2B 0.020 -HFM plan-6 C3B 0.020 -HFM plan-6 CHB 0.020 -HFM plan-6 CMB 0.020 -HFM plan-6 CAB 0.020 -HFM plan-6 CHC 0.020 -HFM plan-6 OAB 0.020 -HFM plan-6 HAB 0.020 -HFM plan-6 HHB 0.020 -HFM plan-6 HHC 0.020 -HFM plan-7 ND 0.020 -HFM plan-7 FE 0.020 -HFM plan-7 C1D 0.020 -HFM plan-7 C4D 0.020 -HFM plan-7 C2D 0.020 -HFM plan-7 C3D 0.020 -HFM plan-7 CHD 0.020 -HFM plan-7 CMD 0.020 -HFM plan-7 CAD 0.020 -HFM plan-7 CHA 0.020 -HFM plan-7 HHD 0.020 -HFM plan-7 HHA 0.020 -HFM plan-8 CGA 0.020 -HFM plan-8 CBA 0.020 -HFM plan-8 O1A 0.020 -HFM plan-8 O2A 0.020 -HFM plan-9 C1C 0.020 -HFM plan-9 CHC 0.020 -HFM plan-9 NC 0.020 -HFM plan-9 C2C 0.020 -HFM plan-9 HHC 0.020 -HFM plan-10 C2C 0.020 -HFM plan-10 C1C 0.020 -HFM plan-10 C3C 0.020 -HFM plan-10 CMC 0.020 -HFM plan-11 C4C 0.020 -HFM plan-11 CHD 0.020 -HFM plan-11 NC 0.020 -HFM plan-11 C3C 0.020 -HFM plan-11 HHD 0.020 -HFM plan-12 CAC 0.020 -HFM plan-12 C3C 0.020 -HFM plan-12 CBC 0.020 -HFM plan-12 HAC 0.020 +HFM plan-1 C1A 0.020 +HFM plan-1 C2A 0.020 +HFM plan-1 C3A 0.020 +HFM plan-1 C4A 0.020 +HFM plan-1 CAA 0.020 +HFM plan-1 CHA 0.020 +HFM plan-1 CHB 0.020 +HFM plan-1 CMA 0.020 +HFM plan-1 NA 0.020 +HFM plan-2 C1B 0.020 +HFM plan-2 C2B 0.020 +HFM plan-2 C3B 0.020 +HFM plan-2 C4B 0.020 +HFM plan-2 CAB 0.020 +HFM plan-2 CHB 0.020 +HFM plan-2 CHC 0.020 +HFM plan-2 CMB 0.020 +HFM plan-2 NB 0.020 +HFM plan-3 C1C 0.020 +HFM plan-3 C2C 0.020 +HFM plan-3 C3C 0.020 +HFM plan-3 C4C 0.020 +HFM plan-3 CAC 0.020 +HFM plan-3 CHC 0.020 +HFM plan-3 CHD 0.020 +HFM plan-3 CMC 0.020 +HFM plan-3 NC 0.020 +HFM plan-4 C1D 0.020 +HFM plan-4 C2D 0.020 +HFM plan-4 C3D 0.020 +HFM plan-4 C4D 0.020 +HFM plan-4 CAD 0.020 +HFM plan-4 CHA 0.020 +HFM plan-4 CHD 0.020 +HFM plan-4 CMD 0.020 +HFM plan-4 ND 0.020 +HFM plan-5 C1A 0.020 +HFM plan-5 C4D 0.020 +HFM plan-5 CHA 0.020 +HFM plan-5 HHA 0.020 +HFM plan-6 C1B 0.020 +HFM plan-6 C4A 0.020 +HFM plan-6 CHB 0.020 +HFM plan-6 HHB 0.020 +HFM plan-7 C1C 0.020 +HFM plan-7 C4B 0.020 +HFM plan-7 CHC 0.020 +HFM plan-7 HHC 0.020 +HFM plan-8 C1D 0.020 +HFM plan-8 C4C 0.020 +HFM plan-8 CHD 0.020 +HFM plan-8 HHD 0.020 +HFM plan-9 CBA 0.020 +HFM plan-9 CGA 0.020 +HFM plan-9 O1A 0.020 +HFM plan-9 O2A 0.020 +HFM plan-10 C3B 0.020 +HFM plan-10 CAB 0.020 +HFM plan-10 HAB 0.020 +HFM plan-10 OAB 0.020 +HFM plan-11 C3C 0.020 +HFM plan-11 CAC 0.020 +HFM plan-11 CBC 0.020 +HFM plan-11 HAC 0.020 +HFM plan-12 CAC 0.020 +HFM plan-12 CBC 0.020 HFM plan-12 HBC1 0.020 HFM plan-12 HBC2 0.020 -HFM plan-13 CGD 0.020 -HFM plan-13 CBD 0.020 -HFM plan-13 O1D 0.020 -HFM plan-13 O2D 0.020 +HFM plan-13 CBD 0.020 +HFM plan-13 CGD 0.020 +HFM plan-13 O1D 0.020 +HFM plan-13 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HFM ring-1 NA YES +HFM ring-1 C1A YES +HFM ring-1 C2A YES +HFM ring-1 C3A YES +HFM ring-1 C4A YES +HFM ring-2 NB YES +HFM ring-2 C1B YES +HFM ring-2 C2B YES +HFM ring-2 C3B YES +HFM ring-2 C4B YES +HFM ring-3 NC YES +HFM ring-3 C1C YES +HFM ring-3 C2C YES +HFM ring-3 C3C YES +HFM ring-3 C4C YES +HFM ring-4 ND YES +HFM ring-4 C1D YES +HFM ring-4 C2D YES +HFM ring-4 C3D YES +HFM ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HFM acedrg 290 "dictionary generator" +HFM acedrg_database 12 "data source" +HFM rdkit 2019.09.1 "Chemoinformatics tool" +HFM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HFM servalcat 0.4.62 'optimization tool' diff --git a/h/HFW.cif b/h/HFW.cif new file mode 100644 index 0000000000..e8d9af6615 --- /dev/null +++ b/h/HFW.cif @@ -0,0 +1,608 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HFW HFW "Dawson-type polyoxometalate" NON-POLYMER 63 63 . + +data_comp_HFW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HFW W1 W1 W W 10.00 -22.041 19.877 -11.375 +HFW W10 W10 W W 10.00 -24.917 22.387 -5.465 +HFW W11 W11 W W 11.00 -22.640 24.586 -5.612 +HFW W12 W12 W W 11.00 -22.644 26.329 -7.555 +HFW W13 W13 W W 11.00 -24.733 26.057 -9.894 +HFW W14 W14 W W 11.00 -26.452 24.125 -9.901 +HFW W15 W15 W W 11.00 -27.456 25.132 -7.024 +HFW W16 W16 W W 11.00 -25.703 25.411 -5.066 +HFW W17 W17 W W 11.00 -25.703 27.036 -7.038 +HFW W2 W2 W W 10.00 -20.163 20.134 -9.490 +HFW W3 W3 W W 11.00 -24.400 20.076 -9.253 +HFW W4 W4 W W 11.00 -22.294 19.691 -6.765 +HFW W5 W5 W W 11.00 -20.480 22.540 -7.364 +HFW W6 W6 W W 11.00 -20.439 24.334 -9.282 +HFW W7 W7 W W 11.00 -22.573 24.088 -11.689 +HFW W8 W8 W W 11.00 -24.287 22.117 -11.682 +HFW W9 W9 W W 10.00 -26.532 22.108 -7.466 +HFW HF1 HF1 HF HF 8.00 -19.311 22.033 -12.284 +HFW P1 P1 P P 0 -22.278 22.050 -9.587 +HFW P2 P2 P P 0 -24.765 24.378 -7.555 +HFW O1 O1 O O -2 -22.449 18.520 -12.385 +HFW O1L O1L O O -2 -20.900 20.250 -12.637 +HFW O2 O2 O O -2 -20.791 18.937 -10.597 +HFW O2L O2L O O -2 -18.874 20.587 -10.567 +HFW O3 O3 O O -2 -19.003 18.979 -8.900 +HFW O3L O3L O O -2 -19.384 23.428 -10.326 +HFW O4 O4 O O -2 -23.305 19.271 -10.339 +HFW O4L O4L O O -2 -21.337 23.203 -12.530 +HFW O5 O5 O O -2 -21.192 19.438 -8.280 +HFW O6 O6 O O -2 -19.665 21.288 -8.273 +HFW O7 O7 O O -2 -23.175 20.890 -12.240 +HFW O8 O8 O O 0 -21.323 21.119 -10.365 +HFW O9 O9 O O -2 -24.990 20.939 -10.631 +HFW O10 O10 O O -2 -25.578 18.849 -9.621 +HFW O11 O11 O O -2 -23.974 19.006 -7.951 +HFW O12 O12 O O -2 -21.023 18.055 -5.812 +HFW O13 O13 O O -2 -21.526 21.357 -6.652 +HFW O14 O14 O O -2 -19.328 22.268 -6.088 +HFW O15 O15 O O -2 -19.475 23.859 -7.907 +HFW O16 O16 O O -2 -19.317 25.635 -9.560 +HFW O17 O17 O O -2 -21.311 24.771 -10.715 +HFW O18 O18 O O -2 -22.288 25.306 -12.899 +HFW O19 O19 O O -2 -23.761 23.388 -12.756 +HFW O20 O20 O O -2 -25.382 21.621 -12.940 +HFW O21 O21 O OP -1 -23.203 21.213 -8.672 +HFW O22 O22 O OP -1 -21.475 23.039 -8.710 +HFW O23 O23 O OP -1 -23.147 22.854 -10.582 +HFW O24 O24 O O -2 -25.639 20.844 -8.283 +HFW O25 O25 O O -2 -23.916 21.027 -5.886 +HFW O26 O26 O O -2 -21.351 23.587 -6.258 +HFW O27 O27 O O -2 -21.333 25.546 -8.399 +HFW O28 O28 O O -2 -23.669 25.273 -11.029 +HFW O29 O29 O O -2 -25.584 23.102 -11.031 +HFW O30 O30 O O -2 -26.872 22.666 -9.070 +HFW O31 O31 O O -2 -27.939 21.093 -7.600 +HFW O32 O32 O O -2 -26.355 21.478 -5.850 +HFW O33 O33 O O -2 -24.955 21.651 -3.889 +HFW O34 O34 O O -2 -23.392 23.117 -5.081 +HFW O35 O35 O O -2 -21.762 24.629 -4.110 +HFW O36 O36 O O -2 -21.890 26.114 -5.996 +HFW O37 O37 O O -2 -21.747 27.811 -7.722 +HFW O38 O38 O O -2 -23.231 26.532 -9.173 +HFW O39 O39 O O -2 -24.631 27.443 -10.942 +HFW O40 O40 O O -2 -26.163 25.601 -10.783 +HFW O41 O41 O O -2 -27.845 23.897 -10.918 +HFW O42 O42 O O 0 -25.013 22.911 -7.137 +HFW O43 O43 O OP -1 -23.305 24.746 -7.219 +HFW O44 O44 O OP -1 -24.961 24.524 -9.080 +HFW O45 O45 O OP -1 -25.736 25.308 -6.805 +HFW O46 O46 O O -2 -27.591 23.393 -6.942 +HFW O47 O47 O O -2 -25.740 23.713 -4.698 +HFW O48 O48 O O -2 -23.976 25.360 -4.790 +HFW O49 O49 O O -2 -23.981 27.296 -6.995 +HFW O50 O50 O O -2 -25.569 27.093 -8.772 +HFW O51 O51 O O -2 -27.518 24.897 -8.754 +HFW O52 O52 O O -2 -29.194 25.209 -6.992 +HFW O53 O53 O O -2 -27.428 25.246 -5.282 +HFW O54 O54 O O -2 -25.950 25.705 -3.369 +HFW O55 O55 O O -2 -25.774 27.137 -5.299 +HFW O56 O56 O O -2 -25.927 28.761 -7.064 +HFW O57 O57 O O -2 -27.431 26.865 -7.212 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HFW P1 P(O)4 +HFW P2 P(O)4 +HFW O1 O +HFW O1L O +HFW O2 O +HFW O2L O +HFW O3 O +HFW O3L O +HFW O4 O +HFW O4L O +HFW O5 O +HFW O6 O +HFW O7 O +HFW O8 O(PO3) +HFW O9 O +HFW O10 O +HFW O11 O +HFW O12 O +HFW O13 O +HFW O14 O +HFW O15 O +HFW O16 O +HFW O17 O +HFW O18 O +HFW O19 O +HFW O20 O +HFW O21 O(PO3) +HFW O22 O(PO3) +HFW O23 O(PO3) +HFW O24 O +HFW O25 O +HFW O26 O +HFW O27 O +HFW O28 O +HFW O29 O +HFW O30 O +HFW O31 O +HFW O32 O +HFW O33 O +HFW O34 O +HFW O35 O +HFW O36 O +HFW O37 O +HFW O38 O +HFW O39 O +HFW O40 O +HFW O41 O +HFW O42 O(PO3) +HFW O43 O(PO3) +HFW O44 O(PO3) +HFW O45 O(PO3) +HFW O46 O +HFW O47 O +HFW O48 O +HFW O49 O +HFW O50 O +HFW O51 O +HFW O52 O +HFW O53 O +HFW O54 O +HFW O55 O +HFW O56 O +HFW O57 O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HFW O1 W1 DOUB n 1.74 0.03 1.74 0.03 +HFW O1L W1 SING n 1.74 0.03 1.74 0.03 +HFW O1L HF1 SING n 2.53 0.2 2.53 0.2 +HFW O2 W1 SING n 1.74 0.03 1.74 0.03 +HFW O2 W2 SING n 1.74 0.03 1.74 0.03 +HFW O2L W2 SING n 1.74 0.03 1.74 0.03 +HFW O2L HF1 SING n 2.53 0.2 2.53 0.2 +HFW O3 W2 DOUB n 1.74 0.03 1.74 0.03 +HFW O3L W6 SING n 1.74 0.03 1.74 0.03 +HFW O3L HF1 SING n 2.53 0.2 2.53 0.2 +HFW O4 W1 SING n 1.74 0.03 1.74 0.03 +HFW O4 W3 SING n 1.74 0.03 1.74 0.03 +HFW O4L W7 SING n 1.74 0.03 1.74 0.03 +HFW O4L HF1 SING n 2.53 0.2 2.53 0.2 +HFW O5 W2 SING n 1.74 0.03 1.74 0.03 +HFW O5 W4 SING n 2.28 0.2 2.28 0.2 +HFW O6 W2 SING n 1.74 0.03 1.74 0.03 +HFW O6 W5 SING n 1.74 0.03 1.74 0.03 +HFW O7 W1 SING n 1.74 0.03 1.74 0.03 +HFW O7 W8 SING n 1.74 0.03 1.74 0.03 +HFW O8 W1 SING n 1.74 0.03 1.74 0.03 +HFW O8 W2 SING n 1.74 0.03 1.74 0.03 +HFW O9 W3 SING n 1.74 0.03 1.74 0.03 +HFW O9 W8 SING n 1.74 0.03 1.74 0.03 +HFW O10 W3 DOUB n 1.74 0.03 1.74 0.03 +HFW O11 W3 SING n 1.74 0.03 1.74 0.03 +HFW O11 W4 SING n 2.28 0.2 2.28 0.2 +HFW O12 W4 DOUB n 2.28 0.2 2.28 0.2 +HFW O13 W4 SING n 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O48 89.679 6.998 +HFW O47 W16 O53 89.679 6.998 +HFW O47 W16 O54 89.679 6.998 +HFW O48 W16 O53 168.317 7.426 +HFW O48 W16 O54 89.679 6.998 +HFW O53 W16 O54 89.679 6.998 +HFW O49 W17 O55 89.679 6.998 +HFW O49 W17 O56 89.679 6.998 +HFW O49 W17 O45 89.679 6.998 +HFW O49 W17 O57 168.941 8.321 +HFW O49 W17 O50 89.679 6.998 +HFW O55 W17 O56 89.679 6.998 +HFW O55 W17 O45 89.679 6.998 +HFW O55 W17 O57 89.679 6.998 +HFW O55 W17 O50 168.941 8.321 +HFW O56 W17 O45 168.317 7.426 +HFW O56 W17 O57 89.679 6.998 +HFW O56 W17 O50 89.679 6.998 +HFW O45 W17 O57 89.679 6.998 +HFW O45 W17 O50 89.679 6.998 +HFW O57 W17 O50 89.679 6.998 +HFW O2 W2 O2L 89.679 6.998 +HFW O2 W2 O6 168.941 8.321 +HFW O2 W2 O8 89.679 6.998 +HFW O2 W2 O3 89.679 6.998 +HFW O2 W2 O5 89.679 6.998 +HFW O2L W2 O6 89.679 6.998 +HFW O2L W2 O8 89.679 6.998 +HFW O2L W2 O3 89.679 6.998 +HFW O2L W2 O5 168.941 8.321 +HFW O6 W2 O8 89.679 6.998 +HFW O6 W2 O3 89.679 6.998 +HFW O6 W2 O5 89.679 6.998 +HFW O8 W2 O3 168.317 7.426 +HFW O8 W2 O5 89.679 6.998 +HFW O3 W2 O5 89.679 6.998 +HFW O4 W3 O9 89.679 6.998 +HFW O4 W3 O11 89.679 6.998 +HFW O4 W3 O10 89.679 6.998 +HFW O4 W3 O24 168.941 8.321 +HFW O4 W3 O21 89.679 6.998 +HFW O9 W3 O11 168.941 8.321 +HFW O9 W3 O10 89.679 6.998 +HFW O9 W3 O24 89.679 6.998 +HFW O9 W3 O21 89.679 6.998 +HFW O11 W3 O10 89.679 6.998 +HFW O11 W3 O24 89.679 6.998 +HFW O11 W3 O21 89.679 6.998 +HFW O10 W3 O24 89.679 6.998 +HFW O10 W3 O21 168.317 7.426 +HFW O24 W3 O21 89.679 6.998 +HFW O14 W5 O26 89.679 6.998 +HFW O14 W5 O13 89.679 6.998 +HFW O14 W5 O6 89.679 6.998 +HFW O14 W5 O15 89.679 6.998 +HFW O14 W5 O22 168.941 8.321 +HFW O26 W5 O13 89.679 6.998 +HFW O26 W5 O6 168.941 8.321 +HFW O26 W5 O15 89.679 6.998 +HFW O26 W5 O22 89.679 6.998 +HFW O13 W5 O6 89.679 6.998 +HFW O13 W5 O15 168.317 7.426 +HFW O13 W5 O22 89.679 6.998 +HFW O6 W5 O15 89.679 6.998 +HFW O6 W5 O22 89.679 6.998 +HFW O15 W5 O22 89.679 6.998 +HFW O17 W6 O3L 89.679 6.998 +HFW O17 W6 O15 168.941 8.321 +HFW O17 W6 O16 89.679 6.998 +HFW O17 W6 O27 89.679 6.998 +HFW O17 W6 O22 89.679 6.998 +HFW O3L W6 O15 89.679 6.998 +HFW O3L W6 O16 89.679 6.998 +HFW O3L W6 O27 168.941 8.321 +HFW O3L W6 O22 89.679 6.998 +HFW O15 W6 O16 89.679 6.998 +HFW O15 W6 O27 89.679 6.998 +HFW O15 W6 O22 89.679 6.998 +HFW O16 W6 O27 89.679 6.998 +HFW O16 W6 O22 168.317 7.426 +HFW O27 W6 O22 89.679 6.998 +HFW O4L W7 O17 89.679 6.998 +HFW O4L W7 O18 89.679 6.998 +HFW O4L W7 O19 89.679 6.998 +HFW O4L W7 O23 89.679 6.998 +HFW O4L W7 O28 168.941 8.321 +HFW O17 W7 O18 89.679 6.998 +HFW O17 W7 O19 168.941 8.321 +HFW O17 W7 O23 89.679 6.998 +HFW O17 W7 O28 89.679 6.998 +HFW O18 W7 O19 89.679 6.998 +HFW O18 W7 O23 168.317 7.426 +HFW O18 W7 O28 89.679 6.998 +HFW O19 W7 O23 89.679 6.998 +HFW O19 W7 O28 89.679 6.998 +HFW O23 W7 O28 89.679 6.998 +HFW O7 W8 O9 89.679 6.998 +HFW O7 W8 O19 89.679 6.998 +HFW O7 W8 O20 89.679 6.998 +HFW O7 W8 O23 89.679 6.998 +HFW O7 W8 O29 168.941 8.321 +HFW O9 W8 O19 168.941 8.321 +HFW O9 W8 O20 89.679 6.998 +HFW O9 W8 O23 89.679 6.998 +HFW O9 W8 O29 89.679 6.998 +HFW O19 W8 O20 89.679 6.998 +HFW O19 W8 O23 89.679 6.998 +HFW O19 W8 O29 89.679 6.998 +HFW O20 W8 O23 168.317 7.426 +HFW O20 W8 O29 89.679 6.998 +HFW O23 W8 O29 89.679 6.998 +HFW O42 W9 O32 89.679 6.998 +HFW O42 W9 O46 89.679 6.998 +HFW O42 W9 O31 168.941 8.321 +HFW O42 W9 O24 89.679 6.998 +HFW O42 W9 O30 89.679 6.998 +HFW O32 W9 O46 89.679 6.998 +HFW O32 W9 O31 89.679 6.998 +HFW O32 W9 O24 89.679 6.998 +HFW O32 W9 O30 168.941 8.321 +HFW O46 W9 O31 89.679 6.998 +HFW O46 W9 O24 168.317 7.426 +HFW O46 W9 O30 89.679 6.998 +HFW O31 W9 O24 89.679 6.998 +HFW O31 W9 O30 89.679 6.998 +HFW O24 W9 O30 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HFW chir_1 P1 O21 O22 O23 both +HFW chir_2 P2 O43 O44 O45 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HFW acedrg 290 "dictionary generator" +HFW acedrg_database 12 "data source" +HFW rdkit 2019.09.1 "Chemoinformatics tool" +HFW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HFW servalcat 0.4.62 'optimization tool' diff --git a/h/HG2.cif b/h/HG2.cif index 78a4051603..4d80b034bc 100644 --- a/h/HG2.cif +++ b/h/HG2.cif @@ -7,43 +7,206 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HG2 HG2 'DIBROMOMERCURY ' NON-POLYMER 3 3 . +HG2 HG2 hg2 NON-POLYMER 1 1 '.' data_comp_HG2 +_chem_comp.id HG2 +_chem_comp.name DIBROMOMERCURY +_chem_comp.type NON-POLYMER +_chem_comp.formula "Br2 Hg" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2004-09-20 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 360.398 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code HG2 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1T83 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -HG2 BR2 BR BR 0.000 0.000 0.000 0.000 -HG2 HG HG HG 0.000 -2.268 0.000 -0.926 -HG2 BR1 BR BR 0.000 -4.537 0.000 -1.852 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -HG2 BR2 n/a HG START -HG2 HG BR2 BR1 . -HG2 BR1 HG . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +HG2 HG HG HG HG 0 0 N N N N N N 44.234 9.981 -2.078 HG HG2 1 +HG2 BR1 BR1 BR BR 0 0 N N N N N N 46.181 9.777 -0.147 BR1 HG2 2 +HG2 BR2 BR2 BR BR 0 0 N N N N N N 44.527 12.279 -0.833 BR2 HG2 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HG2 BR1 HG single 2.850 0.020 2.850 0.020 -HG2 HG BR2 single 2.850 0.020 2.850 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +HG2 HG BR1 SING N N 1 2.63 0.22 2.63 0.22 +HG2 HG BR2 SING N N 2 2.63 0.22 2.63 0.22 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +HG2 SMILES ACDLabs 10.04 Br[Hg]Br +HG2 SMILES_CANONICAL CACTVS 3.341 Br[Hg]Br +HG2 SMILES CACTVS 3.341 Br[Hg]Br +HG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Br[Hg]Br +HG2 SMILES "OpenEye OEToolkits" 1.5.0 Br[Hg]Br +HG2 InChI InChI 1.03 InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2 +HG2 InChIKey InChI 1.03 NGYIMTKLQULBOO-UHFFFAOYSA-L + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +HG2 "SYSTEMATIC NAME" ACDLabs 10.04 "mercury dibromide" +HG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dibromomercury + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +HG2 'Create component' 2004-09-20 RCSB +HG2 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +HG2 HG Hg 4.299 -0.375 1 +HG2 BR1 Br 5.598 0.375 2 +HG2 BR2 Br 3.000 0.375 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +HG2 HG BR1 SINGLE NONE 1 +HG2 HG BR2 SINGLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id HG2 +_pdbe_chem_comp_rdkit_properties.exactmw 359.807 +_pdbe_chem_comp_rdkit_properties.amw 360.398 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 42.922 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.689 +_pdbe_chem_comp_rdkit_properties.CrippenMR 17.854 +_pdbe_chem_comp_rdkit_properties.chi0v 10.133 +_pdbe_chem_comp_rdkit_properties.chi1v 24.372 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.463 +_pdbe_chem_comp_rdkit_properties.chi1n 0.535 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.895 +_pdbe_chem_comp_rdkit_properties.kappa1 4.895 +_pdbe_chem_comp_rdkit_properties.kappa2 3.895 +_pdbe_chem_comp_rdkit_properties.kappa3 3.895 +_pdbe_chem_comp_rdkit_properties.Phi 6.356 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +HG2 UniChem PDBe HG2 +HG2 UniChem ChEBI 49639 +HG2 UniChem eMolecules 487852 +HG2 UniChem eMolecules 882260 +HG2 UniChem fdasrs P986675T8V +HG2 UniChem SureChEMBL SCHEMBL19094 +HG2 UniChem 'PubChem TPHARMA' 16148504 +HG2 UniChem PubChem 9968843 +HG2 UniChem Nikkaji J43.907J +HG2 UniChem 'EPA CompTox Dashboard' DTXSID2064864 +HG2 UniChem ACTor 7789-47-1 +HG2 UniChem 'PubChem TPHARMA' 14945908 +HG2 UniChem PubChem 24612 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +HG2 HG 0.000 0.770 0.000 ETKDGv3 1 +HG2 BR1 2.512 0.522 0.000 ETKDGv3 2 +HG2 BR2 -2.512 1.019 0.000 ETKDGv3 3 loop_ _chem_comp_angle.comp_id @@ -52,14 +215,11 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HG2 BR2 HG BR1 180.000 3.000 +HG2 BR1 HG BR2 101.535 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HG2 chir_01 HG BR2 BR1 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HG2 servalcat 0.4.62 'optimization tool' diff --git a/h/HGB.cif b/h/HGB.cif index 2fbe881fd3..219b8c2819 100644 --- a/h/HGB.cif +++ b/h/HGB.cif @@ -7,34 +7,36 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGB HGB '4-(HYDROXYMERCURY)BENZOIC ACID ' NON-POLYMER 16 11 . +HGB HGB "4-(HYDROXYMERCURY)BENZOIC ACID" NON-POLYMER 15 10 . data_comp_HGB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGB O2 O OC -0.500 0.000 0.000 0.000 -HGB C1 C C 0.000 -0.644 0.000 1.072 -HGB O1 O OC -0.500 -0.038 -0.001 2.166 -HGB C2 C CR6 0.000 -2.121 0.000 1.046 -HGB C3 C CR16 0.000 -2.802 0.000 -0.173 -HGB HC3 H H 0.000 -2.247 0.000 -1.103 -HGB C4 C CR16 0.000 -2.844 -0.001 2.241 -HGB HC4 H H 0.000 -2.323 -0.006 3.190 -HGB C6 C CR16 0.000 -4.223 0.004 2.209 -HGB HC6 H H 0.000 -4.785 0.011 3.135 -HGB C7 C CR6 0.000 -4.891 0.000 0.997 -HGB C5 C CR16 0.000 -4.181 0.000 -0.191 -HGB HC5 H H 0.000 -4.709 0.000 -1.136 -HGB HG HG HG 0.000 -6.990 0.000 0.961 -HGB O3 O OH1 0.000 -8.939 0.000 0.925 -HGB HO31 H H 0.000 -9.343 0.837 0.918 +HGB HG HG HG HG 2.00 -1.929 9.446 20.150 +HGB C1 C1 C C 0 -0.987 10.966 26.276 +HGB C3 C3 C CR16 0 -2.091 9.748 24.309 +HGB C5 C5 C CR16 0 -2.214 9.488 22.948 +HGB C7 C7 C CSP -1 -1.398 10.134 22.040 +HGB C6 C6 C CR16 0 -0.451 11.043 22.471 +HGB C4 C4 C CR16 0 -0.311 11.317 23.828 +HGB O1 O1 O OC -1 -0.122 11.793 26.639 +HGB O2 O2 O O 0 -1.739 10.367 27.076 +HGB O3 O3 O OC -1 -2.437 8.789 18.330 +HGB C2 C2 C CR6 0 -1.131 10.674 24.789 +HGB HC3 HC3 H H 0 -2.661 9.294 24.913 +HGB HC5 HC5 H H 0 -2.858 8.870 22.655 +HGB HC6 HC6 H H 0 0.104 11.482 21.855 +HGB HC4 HC4 H H 0 0.344 11.943 24.101 +HGB HO31 HO31 H H 0 -3.446 8.805 18.235 loop_ _chem_comp_tree.comp_id @@ -42,49 +44,70 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HGB O2 n/a C1 START -HGB C1 O2 C2 . -HGB O1 C1 . . -HGB C2 C1 C4 . -HGB C3 C2 HC3 . -HGB HC3 C3 . . -HGB C4 C2 C6 . -HGB HC4 C4 . . -HGB C6 C4 C7 . -HGB HC6 C6 . . -HGB C7 C6 HG . -HGB C5 C7 HC5 . -HGB HC5 C5 . . -HGB HG C7 O3 . -HGB O3 HG HO31 . -HGB HO31 O3 . END -HGB C3 C5 . ADD +HGB O2 n/a C1 START +HGB C1 O2 C2 . +HGB O1 C1 . . +HGB C2 C1 C4 . +HGB C3 C2 HC3 . +HGB HC3 C3 . . +HGB C4 C2 C6 . +HGB HC4 C4 . . +HGB C6 C4 C7 . +HGB HC6 C6 . . +HGB C7 C6 HG . +HGB C5 C7 HC5 . +HGB HC5 C5 . . +HGB HG C7 O3 . +HGB O3 HG HO31 . +HGB HO31 O3 . END +HGB C3 C5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HGB C1 C(C[6]C[6]2)(O)2 +HGB C3 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} +HGB C5 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +HGB C7 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +HGB C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +HGB C4 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} +HGB O1 O(CC[6]O) +HGB O2 O(CC[6]O) +HGB O3 O(H) +HGB C2 C[6](C[6]C[6]H)2(COO){1|C<2>,2|H<1>} +HGB HC3 H(C[6]C[6]2) +HGB HC5 H(C[6]C[6]2) +HGB HC6 H(C[6]C[6]2) +HGB HC4 H(C[6]C[6]2) +HGB HO31 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGB O1 C1 deloc 1.250 0.020 1.250 0.020 -HGB C1 O2 deloc 1.250 0.020 1.250 0.020 -HGB C2 C1 single 1.500 0.020 1.500 0.020 -HGB C3 C5 double 1.390 0.020 1.390 0.020 -HGB C3 C2 single 1.390 0.020 1.390 0.020 -HGB HC3 C3 single 1.082 0.013 0.975 0.010 -HGB C5 C7 single 1.390 0.020 1.390 0.020 -HGB HC5 C5 single 1.082 0.013 0.975 0.010 -HGB HG C7 single 2.295 0.020 2.295 0.020 -HGB C7 C6 double 1.390 0.020 1.390 0.020 -HGB O3 HG single 2.335 0.020 2.335 0.020 -HGB C6 C4 single 1.390 0.020 1.390 0.020 -HGB HC6 C6 single 1.082 0.013 0.975 0.010 -HGB C4 C2 double 1.390 0.020 1.390 0.020 -HGB HC4 C4 single 1.082 0.013 0.975 0.010 -HGB HO31 O3 single 0.970 0.012 0.839 0.014 +HGB C7 HG SING n 2.08 0.03 2.08 0.03 +HGB HG O3 SING n 2.0 0.01 2.0 0.01 +HGB C1 O1 SINGLE n 1.247 0.0168 1.247 0.0168 +HGB C1 O2 DOUBLE n 1.247 0.0168 1.247 0.0168 +HGB C1 C2 SINGLE n 1.510 0.0127 1.510 0.0127 +HGB C3 C5 DOUBLE n 1.377 0.0182 1.377 0.0182 +HGB C3 C2 SINGLE n 1.390 0.0184 1.390 0.0184 +HGB C5 C7 SINGLE n 1.376 0.0116 1.376 0.0116 +HGB C7 C6 DOUBLE n 1.376 0.0116 1.376 0.0116 +HGB C6 C4 SINGLE n 1.377 0.0182 1.377 0.0182 +HGB C4 C2 DOUBLE n 1.390 0.0184 1.390 0.0184 +HGB C3 HC3 SINGLE n 1.085 0.0150 0.947 0.0200 +HGB C5 HC5 SINGLE n 1.085 0.0150 0.939 0.0200 +HGB C6 HC6 SINGLE n 1.085 0.0150 0.939 0.0200 +HGB C4 HC4 SINGLE n 1.085 0.0150 0.947 0.0200 +HGB O3 HO31 SINGLE n 0.966 0.0059 1.014 0.0200 loop_ _chem_comp_angle.comp_id @@ -93,29 +116,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGB O2 C1 O1 123.000 3.000 -HGB O2 C1 C2 120.000 3.000 -HGB O1 C1 C2 120.000 3.000 -HGB C1 C2 C3 120.000 3.000 -HGB C1 C2 C4 120.000 3.000 -HGB C3 C2 C4 120.000 3.000 -HGB C2 C3 HC3 120.000 3.000 -HGB C2 C3 C5 120.000 3.000 -HGB HC3 C3 C5 120.000 3.000 -HGB C2 C4 HC4 120.000 3.000 -HGB C2 C4 C6 120.000 3.000 -HGB HC4 C4 C6 120.000 3.000 -HGB C4 C6 HC6 120.000 3.000 -HGB C4 C6 C7 120.000 3.000 -HGB HC6 C6 C7 120.000 3.000 -HGB C6 C7 C5 120.000 3.000 -HGB C6 C7 HG 120.000 3.000 -HGB C5 C7 HG 120.000 3.000 -HGB C7 C5 HC5 120.000 3.000 -HGB C7 C5 C3 120.000 3.000 -HGB HC5 C5 C3 120.000 3.000 -HGB C7 HG O3 180.000 3.000 -HGB HG O3 HO31 120.000 3.000 +HGB HG O3 HO31 109.47 5.0 +HGB C7 HG O3 180.00 5.0 +HGB O1 C1 O2 125.677 2.04 +HGB O1 C1 C2 117.162 3.00 +HGB O2 C1 C2 117.162 3.00 +HGB C5 C3 C2 120.564 1.74 +HGB C5 C3 HC3 119.418 3.00 +HGB C2 C3 HC3 120.018 1.50 +HGB C3 C5 C7 120.427 2.99 +HGB C3 C5 HC5 119.156 3.00 +HGB C7 C5 HC5 120.416 3.00 +HGB C5 C7 C6 119.635 3.00 +HGB C7 C6 C4 120.427 2.99 +HGB C7 C6 HC6 120.416 3.00 +HGB C4 C6 HC6 119.156 3.00 +HGB C6 C4 C2 120.564 1.74 +HGB C6 C4 HC4 119.418 3.00 +HGB C2 C4 HC4 120.018 1.50 +HGB C1 C2 C3 120.809 2.27 +HGB C1 C2 C4 120.809 2.27 +HGB C3 C2 C4 118.382 2.26 loop_ _chem_comp_tor.comp_id @@ -127,44 +148,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HGB var_1 O2 C1 C2 C4 179.953 20.000 1 -HGB CONST_1 C1 C2 C3 C5 180.000 0.000 0 -HGB CONST_2 C2 C3 C5 C7 0.000 0.000 0 -HGB CONST_3 C1 C2 C4 C6 180.000 0.000 0 -HGB CONST_4 C2 C4 C6 C7 0.000 0.000 0 -HGB CONST_5 C4 C6 C7 HG 180.000 0.000 0 -HGB CONST_6 C6 C7 C5 C3 0.000 0.000 0 -HGB var_2 C6 C7 HG O3 180.000 20.000 1 -HGB var_3 HO31 O3 HG C7 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HGB chir_01 HG C7 O3 . cross0 +HGB sp2_sp2_13 O1 C1 C2 C3 180.000 5.0 2 +HGB sp2_sp2_16 O2 C1 C2 C4 180.000 5.0 2 +HGB sp2_sp2_1 C2 C3 C5 C7 0.000 5.0 1 +HGB sp2_sp2_4 HC3 C3 C5 HC5 0.000 5.0 1 +HGB sp2_sp2_17 C4 C2 C3 C5 0.000 5.0 1 +HGB sp2_sp2_20 C1 C2 C3 HC3 0.000 5.0 1 +HGB other_tor_1 C6 C7 C5 C3 0.000 20.0 1 +HGB other_tor_3 C5 C7 C6 C4 0.000 20.0 1 +HGB sp2_sp2_5 C2 C4 C6 C7 0.000 5.0 1 +HGB sp2_sp2_8 HC4 C4 C6 HC6 0.000 5.0 1 +HGB sp2_sp2_9 C3 C2 C4 C6 0.000 5.0 1 +HGB sp2_sp2_12 C1 C2 C4 HC4 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HGB plan-1 C1 0.020 -HGB plan-1 O1 0.020 -HGB plan-1 O2 0.020 -HGB plan-1 C2 0.020 -HGB plan-2 C3 0.020 -HGB plan-2 C5 0.020 -HGB plan-2 C2 0.020 +HGB plan-1 C1 0.020 +HGB plan-1 C2 0.020 +HGB plan-1 O1 0.020 +HGB plan-1 O2 0.020 +HGB plan-2 C2 0.020 +HGB plan-2 C3 0.020 +HGB plan-2 C5 0.020 HGB plan-2 HC3 0.020 -HGB plan-2 C7 0.020 -HGB plan-2 C6 0.020 -HGB plan-2 C4 0.020 -HGB plan-2 HC5 0.020 -HGB plan-2 HG 0.020 -HGB plan-2 HC6 0.020 -HGB plan-2 HC4 0.020 -HGB plan-2 C1 0.020 +HGB plan-3 C3 0.020 +HGB plan-3 C5 0.020 +HGB plan-3 C7 0.020 +HGB plan-3 HC5 0.020 +HGB plan-3 HG 0.020 +HGB plan-4 C4 0.020 +HGB plan-4 C6 0.020 +HGB plan-4 C7 0.020 +HGB plan-4 HC6 0.020 +HGB plan-5 C2 0.020 +HGB plan-5 C4 0.020 +HGB plan-5 C6 0.020 +HGB plan-5 HC4 0.020 +HGB plan-6 C1 0.020 +HGB plan-6 C2 0.020 +HGB plan-6 C3 0.020 +HGB plan-6 C4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HGB ring-1 C3 NO +HGB ring-1 C5 NO +HGB ring-1 C7 NO +HGB ring-1 C6 NO +HGB ring-1 C4 NO +HGB ring-1 C2 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGB acedrg 287 "dictionary generator" +HGB acedrg_database 12 "data source" +HGB rdkit 2019.09.1 "Chemoinformatics tool" +HGB servalcat 0.4.69 'optimization tool' diff --git a/h/HGD.cif b/h/HGD.cif index e1c3c3b436..f33c6be7d1 100644 --- a/h/HGD.cif +++ b/h/HGD.cif @@ -7,87 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGD HGD 'mercury bis(L-gamma-glutamyl-3-sulfi' NON-POLYMER 69 41 . +HGD HGD "mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine)" NON-POLYMER 70 40 . data_comp_HGD + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGD O6 O O 0.000 0.125 -0.008 0.071 -HGD CD6 C C 0.000 -0.911 0.434 0.528 -HGD CG6 C CH2 0.000 -1.638 -0.246 1.671 -HGD H33 H H 0.000 -2.700 -0.326 1.441 -HGD H34 H H 0.000 -1.509 0.330 2.588 -HGD CB6 C CH2 0.000 -1.050 -1.637 1.857 -HGD H31 H H 0.000 0.001 -1.498 2.108 -HGD H32 H H 0.000 -1.129 -2.138 0.893 -HGD CA6 C CH1 0.000 -1.724 -2.487 2.931 -HGD H26 H H 0.000 -2.793 -2.518 2.715 -HGD N6 N NT2 0.000 -1.551 -1.955 4.283 -HGD H29 H H 0.000 -0.955 -1.142 4.278 -HGD H28 H H 0.000 -2.062 -2.505 4.956 -HGD C6 C C 0.000 -1.188 -3.898 2.836 -HGD OE8 O OC -0.500 -1.817 -4.723 2.124 -HGD OE7 O OC -0.500 -0.410 -4.404 3.678 -HGD N5 N NH1 0.000 -1.207 1.734 0.320 -HGD H23 H H 0.000 -1.902 2.146 0.858 -HGD CA5 C CH1 0.000 -0.524 2.546 -0.684 -HGD H22 H H 0.000 -0.237 1.932 -1.536 -HGD C5 C C 0.000 0.702 3.134 -0.022 -HGD O5 O O 0.000 0.935 2.901 1.152 -HGD N4 N NH1 0.000 1.551 3.870 -0.748 -HGD H18 H H 0.000 1.399 3.977 -1.700 -HGD CA4 C CH2 0.000 2.697 4.512 -0.130 -HGD H19 H H 0.000 3.374 3.768 0.291 -HGD H20 H H 0.000 2.378 5.196 0.655 -HGD C4 C C 0.000 3.409 5.285 -1.216 -HGD OE6 O OC -0.500 4.477 5.871 -0.928 -HGD OE5 O OC -0.500 2.986 5.382 -2.391 -HGD CB5 C CH2 0.000 -1.459 3.682 -1.136 -HGD H24 H H 0.000 -0.886 4.297 -1.830 -HGD H25 H H 0.000 -1.693 4.264 -0.244 -HGD SG5 S S2 0.000 -3.000 3.144 -1.932 -HGD HG1 HG HG 0.000 -4.377 2.667 -0.114 -HGD SG2 S S2 0.000 -5.585 1.853 1.704 -HGD CB2 C CH2 0.000 -6.941 0.944 0.908 -HGD H12 H H 0.000 -7.245 1.536 0.045 -HGD H13 H H 0.000 -7.756 0.910 1.630 -HGD CA2 C CH1 0.000 -6.594 -0.486 0.456 -HGD H11 H H 0.000 -6.275 -1.085 1.308 -HGD C2 C C 0.000 -7.800 -1.114 -0.205 -HGD N3 N NH1 0.000 -8.899 -1.351 0.521 -HGD H14 H H 0.000 -8.893 -1.165 1.472 -HGD CA3 C CH2 0.000 -10.100 -1.882 -0.097 -HGD H15 H H 0.000 -9.911 -2.869 -0.518 -HGD H16 H H 0.000 -10.455 -1.216 -0.883 -HGD C3 C C 0.000 -11.146 -1.987 0.989 -HGD OE4 O OC -0.500 -12.255 -2.489 0.701 -HGD OE3 O OC -0.500 -10.969 -1.590 2.164 -HGD O2 O O 0.000 -7.754 -1.441 -1.380 -HGD N2 N NH1 0.000 -5.534 -0.428 -0.547 -HGD H10 H H 0.000 -5.447 0.375 -1.086 -HGD CD1 C C 0.000 -4.672 -1.445 -0.756 -HGD O1 O O 0.000 -4.941 -2.540 -0.298 -HGD CG1 C CH2 0.000 -3.692 -1.272 -1.898 -HGD H8 H H 0.000 -2.990 -0.472 -1.668 -HGD H9 H H 0.000 -4.230 -1.029 -2.815 -HGD CB1 C CH2 0.000 -2.933 -2.577 -2.085 -HGD H6 H H 0.000 -3.675 -3.334 -2.336 -HGD H7 H H 0.000 -2.485 -2.816 -1.121 -HGD CA1 C CH1 0.000 -1.849 -2.549 -3.159 -HGD H4 H H 0.000 -1.182 -1.714 -2.943 -HGD N1 N NT2 0.000 -2.378 -2.367 -4.511 -HGD H2 H H 0.000 -3.386 -2.355 -4.505 -HGD H1 H H 0.000 -1.631 -2.289 -5.184 -HGD C1 C C 0.000 -1.043 -3.826 -3.064 -HGD OE1 O OC -0.500 -1.106 -4.751 -3.907 -HGD OE2 O OC -0.500 -0.006 -3.819 -2.352 +HGD HG1 HG1 HG HG 2.00 25.933 29.141 74.812 +HGD N1 N1 N NT3 1 22.723 35.656 76.430 +HGD CA1 CA1 C CH1 0 24.061 35.954 77.016 +HGD C1 C1 C C 0 24.771 37.005 76.140 +HGD OE1 OE1 O O 0 24.772 36.823 74.899 +HGD OE2 OE2 O OC -1 25.302 37.973 76.731 +HGD CB1 CB1 C CH2 0 24.931 34.697 77.166 +HGD CG1 CG1 C CH2 0 24.600 33.823 78.374 +HGD CD1 CD1 C C 0 25.571 32.681 78.571 +HGD O1 O1 O O 0 26.514 32.798 79.370 +HGD N2 N2 N NH1 0 25.312 31.547 77.878 +HGD CA2 CA2 C CH1 0 25.841 30.219 78.180 +HGD C2 C2 C C 0 25.594 29.759 79.630 +HGD O2 O2 O O 0 26.380 30.120 80.524 +HGD CB2 CB2 C CH2 0 27.322 30.099 77.790 +HGD SG2 SG2 S S1 -1 27.588 30.442 76.039 +HGD N3 N3 N NH1 0 24.529 28.969 79.864 +HGD CA3 CA3 C CH2 0 24.251 28.355 81.164 +HGD C3 C3 C C 0 23.393 29.239 82.057 +HGD OE3 OE3 O O 0 22.269 29.566 81.616 +HGD OE4 OE4 O OC -1 23.866 29.574 83.166 +HGD N4 N4 N NH1 0 24.079 26.095 70.489 +HGD CA4 CA4 C CH2 0 23.904 26.078 69.035 +HGD C4 C4 C C 0 22.760 26.966 68.571 +HGD OE5 OE5 O O 0 23.044 28.142 68.252 +HGD OE6 OE6 O OC -1 21.617 26.457 68.541 +HGD C5 C5 C C 0 25.243 25.798 71.093 +HGD O5 O5 O O 0 26.319 25.684 70.479 +HGD CA5 CA5 C CH1 0 25.205 25.507 72.607 +HGD N5 N5 N NH1 0 24.945 24.098 72.882 +HGD CB5 CB5 C CH2 0 26.458 25.993 73.349 +HGD SG5 SG5 S S1 -1 26.803 27.742 73.055 +HGD CA6 CA6 C CH1 0 24.466 19.319 72.429 +HGD C6 C6 C C 0 24.227 19.327 73.954 +HGD OE7 OE7 O O 0 23.270 20.010 74.390 +HGD OE8 OE8 O OC -1 25.012 18.649 74.654 +HGD N6 N6 N NT3 1 23.155 19.229 71.722 +HGD CB6 CB6 C CH2 0 25.347 20.505 72.004 +HGD CG6 CG6 C CH2 0 24.663 21.873 71.932 +HGD CD6 CD6 C C 0 25.547 23.061 72.252 +HGD O6 O6 O O 0 26.722 23.108 71.845 +HGD H1 H1 H H 0 22.258 35.070 76.935 +HGD H2 H2 H H 0 22.806 35.322 75.596 +HGD H H H H 0 22.242 36.418 76.380 +HGD H4 H4 H H 0 23.917 36.353 77.914 +HGD H6 H6 H H 0 25.870 34.972 77.228 +HGD H7 H7 H H 0 24.836 34.158 76.353 +HGD H8 H8 H H 0 23.696 33.454 78.267 +HGD H9 H9 H H 0 24.600 34.375 79.185 +HGD H10 H10 H H 0 24.725 31.567 77.229 +HGD H11 H11 H H 0 25.378 29.580 77.582 +HGD H12 H12 H H 0 27.632 29.197 77.985 +HGD H13 H13 H H 0 27.848 30.724 78.318 +HGD H14 H14 H H 0 23.972 28.789 79.197 +HGD H15 H15 H H 0 25.095 28.156 81.622 +HGD H16 H16 H H 0 23.781 27.507 81.021 +HGD H18 H18 H H 0 23.365 26.262 70.991 +HGD H19 H19 H H 0 23.728 25.158 68.745 +HGD H20 H20 H H 0 24.728 26.380 68.600 +HGD H22 H22 H H 0 24.456 26.025 72.994 +HGD H23 H23 H H 0 24.253 23.950 73.393 +HGD H24 H24 H H 0 27.225 25.469 73.062 +HGD H25 H25 H H 0 26.338 25.854 74.305 +HGD H26 H26 H H 0 24.975 18.496 72.212 +HGD H28 H28 H H 0 23.255 19.319 70.830 +HGD H29 H29 H H 0 22.567 19.845 72.021 +HGD H30 H30 H H 0 22.799 18.415 71.878 +HGD H31 H31 H H 0 25.720 20.301 71.121 +HGD H32 H32 H H 0 26.100 20.565 72.629 +HGD H33 H33 H H 0 23.895 21.881 72.543 +HGD H34 H34 H H 0 24.308 21.995 71.025 loop_ _chem_comp_tree.comp_id @@ -95,153 +99,231 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HGD O6 n/a CD6 START -HGD CD6 O6 N5 . +HGD O6 n/a CD6 START +HGD CD6 O6 N5 . HGD CG6 CD6 CB6 . -HGD H33 CG6 . . -HGD H34 CG6 . . +HGD H33 CG6 . . +HGD H34 CG6 . . HGD CB6 CG6 CA6 . -HGD H31 CB6 . . -HGD H32 CB6 . . -HGD CA6 CB6 C6 . -HGD H26 CA6 . . -HGD N6 CA6 H28 . -HGD H29 N6 . . -HGD H28 N6 . . -HGD C6 CA6 OE7 . -HGD OE8 C6 . . -HGD OE7 C6 . . -HGD N5 CD6 CA5 . -HGD H23 N5 . . -HGD CA5 N5 CB5 . -HGD H22 CA5 . . -HGD C5 CA5 N4 . -HGD O5 C5 . . -HGD N4 C5 CA4 . -HGD H18 N4 . . -HGD CA4 N4 C4 . -HGD H19 CA4 . . -HGD H20 CA4 . . -HGD C4 CA4 OE5 . -HGD OE6 C4 . . -HGD OE5 C4 . . +HGD H31 CB6 . . +HGD H32 CB6 . . +HGD CA6 CB6 C6 . +HGD H26 CA6 . . +HGD N6 CA6 H28 . +HGD H29 N6 . . +HGD H28 N6 . . +HGD C6 CA6 OE7 . +HGD OE8 C6 . . +HGD OE7 C6 . . +HGD N5 CD6 CA5 . +HGD H23 N5 . . +HGD CA5 N5 CB5 . +HGD H22 CA5 . . +HGD C5 CA5 N4 . +HGD O5 C5 . . +HGD N4 C5 CA4 . +HGD H18 N4 . . +HGD CA4 N4 C4 . +HGD H19 CA4 . . +HGD H20 CA4 . . +HGD C4 CA4 OE5 . +HGD OE6 C4 . . +HGD OE5 C4 . . HGD CB5 CA5 SG5 . -HGD H24 CB5 . . -HGD H25 CB5 . . +HGD H24 CB5 . . +HGD H25 CB5 . . HGD SG5 CB5 HG1 . HGD HG1 SG5 SG2 . HGD SG2 HG1 CB2 . HGD CB2 SG2 CA2 . -HGD H12 CB2 . . -HGD H13 CB2 . . -HGD CA2 CB2 N2 . -HGD H11 CA2 . . -HGD C2 CA2 O2 . -HGD N3 C2 CA3 . -HGD H14 N3 . . -HGD CA3 N3 C3 . -HGD H15 CA3 . . -HGD H16 CA3 . . -HGD C3 CA3 OE3 . -HGD OE4 C3 . . -HGD OE3 C3 . . -HGD O2 C2 . . -HGD N2 CA2 CD1 . -HGD H10 N2 . . -HGD CD1 N2 CG1 . -HGD O1 CD1 . . +HGD H12 CB2 . . +HGD H13 CB2 . . +HGD CA2 CB2 N2 . +HGD H11 CA2 . . +HGD C2 CA2 O2 . +HGD N3 C2 CA3 . +HGD H14 N3 . . +HGD CA3 N3 C3 . +HGD H15 CA3 . . +HGD H16 CA3 . . +HGD C3 CA3 OE3 . +HGD OE4 C3 . . +HGD OE3 C3 . . +HGD O2 C2 . . +HGD N2 CA2 CD1 . +HGD H10 N2 . . +HGD CD1 N2 CG1 . +HGD O1 CD1 . . HGD CG1 CD1 CB1 . -HGD H8 CG1 . . -HGD H9 CG1 . . +HGD H8 CG1 . . +HGD H9 CG1 . . HGD CB1 CG1 CA1 . -HGD H6 CB1 . . -HGD H7 CB1 . . -HGD CA1 CB1 C1 . -HGD H4 CA1 . . -HGD N1 CA1 H1 . -HGD H2 N1 . . -HGD H1 N1 . . -HGD C1 CA1 OE2 . -HGD OE1 C1 . . -HGD OE2 C1 . END +HGD H6 CB1 . . +HGD H7 CB1 . . +HGD CA1 CB1 C1 . +HGD H4 CA1 . . +HGD N1 CA1 H1 . +HGD H2 N1 . . +HGD H1 N1 . . +HGD C1 CA1 OE2 . +HGD OE1 C1 . . +HGD OE2 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HGD N1 N(CCCH)(H)3 +HGD CA1 C(CCHH)(NH3)(COO)(H) +HGD C1 C(CCHN)(O)2 +HGD OE1 O(CCO) +HGD OE2 O(CCO) +HGD CB1 C(CCHH)(CCHN)(H)2 +HGD CG1 C(CCHH)(CNO)(H)2 +HGD CD1 C(CCHH)(NCH)(O) +HGD O1 O(CCN) +HGD N2 N(CCCH)(CCO)(H) +HGD CA2 C(CHHS)(CNO)(NCH)(H) +HGD C2 C(CCHN)(NCH)(O) +HGD O2 O(CCN) +HGD CB2 C(CCHN)(H)2(S) +HGD SG2 S(CCHH) +HGD N3 N(CCHH)(CCO)(H) +HGD CA3 C(COO)(NCH)(H)2 +HGD C3 C(CHHN)(O)2 +HGD OE3 O(CCO) +HGD OE4 O(CCO) +HGD N4 N(CCHH)(CCO)(H) +HGD CA4 C(COO)(NCH)(H)2 +HGD C4 C(CHHN)(O)2 +HGD OE5 O(CCO) +HGD OE6 O(CCO) +HGD C5 C(CCHN)(NCH)(O) +HGD O5 O(CCN) +HGD CA5 C(CHHS)(CNO)(NCH)(H) +HGD N5 N(CCCH)(CCO)(H) +HGD CB5 C(CCHN)(H)2(S) +HGD SG5 S(CCHH) +HGD CA6 C(CCHH)(NH3)(COO)(H) +HGD C6 C(CCHN)(O)2 +HGD OE7 O(CCO) +HGD OE8 O(CCO) +HGD N6 N(CCCH)(H)3 +HGD CB6 C(CCHH)(CCHN)(H)2 +HGD CG6 C(CCHH)(CNO)(H)2 +HGD CD6 C(CCHH)(NCH)(O) +HGD O6 O(CCN) +HGD H1 H(NCHH) +HGD H2 H(NCHH) +HGD H H(NCHH) +HGD H4 H(CCCN) +HGD H6 H(CCCH) +HGD H7 H(CCCH) +HGD H8 H(CCCH) +HGD H9 H(CCCH) +HGD H10 H(NCC) +HGD H11 H(CCCN) +HGD H12 H(CCHS) +HGD H13 H(CCHS) +HGD H14 H(NCC) +HGD H15 H(CCHN) +HGD H16 H(CCHN) +HGD H18 H(NCC) +HGD H19 H(CCHN) +HGD H20 H(CCHN) +HGD H22 H(CCCN) +HGD H23 H(NCC) +HGD H24 H(CCHS) +HGD H25 H(CCHS) +HGD H26 H(CCCN) +HGD H28 H(NCHH) +HGD H29 H(NCHH) +HGD H30 H(NCHH) +HGD H31 H(CCCH) +HGD H32 H(CCCH) +HGD H33 H(CCCH) +HGD H34 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGD N1 CA1 single 1.468 0.020 1.468 0.020 -HGD C1 CA1 single 1.507 0.020 1.507 0.020 -HGD CA1 CB1 single 1.530 0.020 1.530 0.020 -HGD OE1 C1 deloc 1.251 0.020 1.251 0.020 -HGD OE2 C1 deloc 1.251 0.020 1.251 0.020 -HGD CB1 CG1 single 1.531 0.020 1.531 0.020 -HGD CG1 CD1 single 1.506 0.020 1.506 0.020 -HGD O1 CD1 double 1.213 0.020 1.213 0.020 -HGD CD1 N2 single 1.349 0.020 1.349 0.020 -HGD N2 CA2 single 1.465 0.020 1.465 0.020 -HGD C2 CA2 single 1.507 0.020 1.507 0.020 -HGD CA2 CB2 single 1.530 0.020 1.530 0.020 -HGD O2 C2 double 1.213 0.020 1.213 0.020 -HGD N3 C2 single 1.347 0.020 1.347 0.020 -HGD CB2 SG2 single 1.814 0.020 1.814 0.020 -HGD CA3 N3 single 1.465 0.020 1.465 0.020 -HGD C3 CA3 single 1.507 0.020 1.507 0.020 -HGD OE3 C3 deloc 1.251 0.020 1.251 0.020 -HGD OE4 C3 deloc 1.251 0.020 1.251 0.020 -HGD CA4 N4 single 1.465 0.020 1.465 0.020 -HGD N4 C5 single 1.347 0.020 1.347 0.020 -HGD C4 CA4 single 1.507 0.020 1.507 0.020 -HGD OE5 C4 deloc 1.251 0.020 1.251 0.020 -HGD OE6 C4 deloc 1.251 0.020 1.251 0.020 -HGD O5 C5 double 1.213 0.020 1.213 0.020 -HGD C5 CA5 single 1.507 0.020 1.507 0.020 -HGD CA5 N5 single 1.465 0.020 1.465 0.020 -HGD CB5 CA5 single 1.530 0.020 1.530 0.020 -HGD N5 CD6 single 1.349 0.020 1.349 0.020 -HGD SG5 CB5 single 1.814 0.020 1.814 0.020 -HGD C6 CA6 single 1.507 0.020 1.507 0.020 -HGD N6 CA6 single 1.468 0.020 1.468 0.020 -HGD CA6 CB6 single 1.530 0.020 1.530 0.020 -HGD OE7 C6 deloc 1.251 0.020 1.251 0.020 -HGD OE8 C6 deloc 1.251 0.020 1.251 0.020 -HGD CB6 CG6 single 1.531 0.020 1.531 0.020 -HGD CG6 CD6 single 1.506 0.020 1.506 0.020 -HGD CD6 O6 double 1.213 0.020 1.213 0.020 -HGD HG1 SG5 single 2.350 0.020 2.350 0.020 -HGD SG2 HG1 single 2.350 0.020 2.350 0.020 -HGD H1 N1 single 1.036 0.016 0.914 0.007 -HGD H2 N1 single 1.036 0.016 0.914 0.007 -HGD H4 CA1 single 1.089 0.010 0.989 0.005 -HGD H6 CB1 single 1.089 0.010 0.989 0.005 -HGD H7 CB1 single 1.089 0.010 0.989 0.005 -HGD H8 CG1 single 1.089 0.010 0.989 0.005 -HGD H9 CG1 single 1.089 0.010 0.989 0.005 -HGD H10 N2 single 1.016 0.010 0.899 0.007 -HGD H11 CA2 single 1.089 0.010 0.989 0.005 -HGD H12 CB2 single 1.089 0.010 0.989 0.005 -HGD H13 CB2 single 1.089 0.010 0.989 0.005 -HGD H14 N3 single 1.016 0.010 0.899 0.007 -HGD H15 CA3 single 1.089 0.010 0.989 0.005 -HGD H16 CA3 single 1.089 0.010 0.989 0.005 -HGD H18 N4 single 1.016 0.010 0.899 0.007 -HGD H19 CA4 single 1.089 0.010 0.989 0.005 -HGD H20 CA4 single 1.089 0.010 0.989 0.005 -HGD H22 CA5 single 1.089 0.010 0.989 0.005 -HGD H23 N5 single 1.016 0.010 0.899 0.007 -HGD H24 CB5 single 1.089 0.010 0.989 0.005 -HGD H25 CB5 single 1.089 0.010 0.989 0.005 -HGD H26 CA6 single 1.089 0.010 0.989 0.005 -HGD H28 N6 single 1.036 0.016 0.914 0.007 -HGD H29 N6 single 1.036 0.016 0.914 0.007 -HGD H31 CB6 single 1.089 0.010 0.989 0.005 -HGD H32 CB6 single 1.089 0.010 0.989 0.005 -HGD H33 CG6 single 1.089 0.010 0.989 0.005 -HGD H34 CG6 single 1.089 0.010 0.989 0.005 +HGD SG5 HG1 SING n 2.54 0.13 2.54 0.13 +HGD HG1 SG2 SING n 2.54 0.13 2.54 0.13 +HGD N1 CA1 SINGLE n 1.487 0.0100 1.487 0.0100 +HGD CA1 C1 SINGLE n 1.538 0.0113 1.538 0.0113 +HGD CA1 CB1 SINGLE n 1.529 0.0100 1.529 0.0100 +HGD C1 OE1 DOUBLE n 1.251 0.0183 1.251 0.0183 +HGD C1 OE2 SINGLE n 1.251 0.0183 1.251 0.0183 +HGD CB1 CG1 SINGLE n 1.525 0.0100 1.525 0.0100 +HGD CG1 CD1 SINGLE n 1.510 0.0100 1.510 0.0100 +HGD CD1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +HGD CD1 N2 SINGLE n 1.343 0.0101 1.343 0.0101 +HGD N2 CA2 SINGLE n 1.451 0.0100 1.451 0.0100 +HGD CA2 C2 SINGLE n 1.530 0.0115 1.530 0.0115 +HGD CA2 CB2 SINGLE n 1.523 0.0147 1.523 0.0147 +HGD C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +HGD C2 N3 SINGLE n 1.328 0.0141 1.328 0.0141 +HGD CB2 SG2 SINGLE n 1.804 0.0166 1.804 0.0166 +HGD N3 CA3 SINGLE n 1.459 0.0116 1.459 0.0116 +HGD CA3 C3 SINGLE n 1.521 0.0112 1.521 0.0112 +HGD C3 OE3 DOUBLE n 1.251 0.0149 1.251 0.0149 +HGD C3 OE4 SINGLE n 1.251 0.0149 1.251 0.0149 +HGD N4 CA4 SINGLE n 1.459 0.0116 1.459 0.0116 +HGD N4 C5 SINGLE n 1.328 0.0141 1.328 0.0141 +HGD CA4 C4 SINGLE n 1.521 0.0112 1.521 0.0112 +HGD C4 OE5 DOUBLE n 1.251 0.0149 1.251 0.0149 +HGD C4 OE6 SINGLE n 1.251 0.0149 1.251 0.0149 +HGD C5 O5 DOUBLE n 1.235 0.0159 1.235 0.0159 +HGD C5 CA5 SINGLE n 1.530 0.0115 1.530 0.0115 +HGD CA5 N5 SINGLE n 1.451 0.0100 1.451 0.0100 +HGD CA5 CB5 SINGLE n 1.523 0.0147 1.523 0.0147 +HGD N5 CD6 SINGLE n 1.343 0.0101 1.343 0.0101 +HGD CB5 SG5 SINGLE n 1.804 0.0166 1.804 0.0166 +HGD CA6 C6 SINGLE n 1.538 0.0113 1.538 0.0113 +HGD CA6 N6 SINGLE n 1.487 0.0100 1.487 0.0100 +HGD CA6 CB6 SINGLE n 1.529 0.0100 1.529 0.0100 +HGD C6 OE7 DOUBLE n 1.251 0.0183 1.251 0.0183 +HGD C6 OE8 SINGLE n 1.251 0.0183 1.251 0.0183 +HGD CB6 CG6 SINGLE n 1.525 0.0100 1.525 0.0100 +HGD CG6 CD6 SINGLE n 1.510 0.0100 1.510 0.0100 +HGD CD6 O6 DOUBLE n 1.234 0.0183 1.234 0.0183 +HGD N1 H1 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD N1 H2 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD N1 H SINGLE n 1.018 0.0520 0.902 0.0102 +HGD CA1 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +HGD CB1 H6 SINGLE n 1.092 0.0100 0.980 0.0168 +HGD CB1 H7 SINGLE n 1.092 0.0100 0.980 0.0168 +HGD CG1 H8 SINGLE n 1.092 0.0100 0.981 0.0172 +HGD CG1 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +HGD N2 H10 SINGLE n 1.013 0.0120 0.872 0.0200 +HGD CA2 H11 SINGLE n 1.092 0.0100 0.990 0.0108 +HGD CB2 H12 SINGLE n 1.092 0.0100 0.973 0.0153 +HGD CB2 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +HGD N3 H14 SINGLE n 1.013 0.0120 0.885 0.0200 +HGD CA3 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +HGD CA3 H16 SINGLE n 1.092 0.0100 0.980 0.0200 +HGD N4 H18 SINGLE n 1.013 0.0120 0.885 0.0200 +HGD CA4 H19 SINGLE n 1.092 0.0100 0.980 0.0200 +HGD CA4 H20 SINGLE n 1.092 0.0100 0.980 0.0200 +HGD CA5 H22 SINGLE n 1.092 0.0100 0.990 0.0108 +HGD N5 H23 SINGLE n 1.013 0.0120 0.872 0.0200 +HGD CB5 H24 SINGLE n 1.092 0.0100 0.973 0.0153 +HGD CB5 H25 SINGLE n 1.092 0.0100 0.973 0.0153 +HGD CA6 H26 SINGLE n 1.092 0.0100 0.991 0.0200 +HGD N6 H28 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD N6 H29 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD N6 H30 SINGLE n 1.018 0.0520 0.902 0.0102 +HGD CB6 H31 SINGLE n 1.092 0.0100 0.980 0.0168 +HGD CB6 H32 SINGLE n 1.092 0.0100 0.980 0.0168 +HGD CG6 H33 SINGLE n 1.092 0.0100 0.981 0.0172 +HGD CG6 H34 SINGLE n 1.092 0.0100 0.981 0.0172 loop_ _chem_comp_angle.comp_id @@ -250,123 +332,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGD O6 CD6 CG6 120.056 3.000 -HGD O6 CD6 N5 119.948 3.000 -HGD CG6 CD6 N5 119.996 3.000 -HGD CD6 CG6 H33 109.459 3.000 -HGD CD6 CG6 H34 109.468 3.000 -HGD CD6 CG6 CB6 109.446 3.000 -HGD H33 CG6 H34 109.503 3.000 -HGD H33 CG6 CB6 109.462 3.000 -HGD H34 CG6 CB6 109.490 3.000 -HGD CG6 CB6 H31 109.442 3.000 -HGD CG6 CB6 H32 109.490 3.000 -HGD CG6 CB6 CA6 109.457 3.000 -HGD H31 CB6 H32 109.497 3.000 -HGD H31 CB6 CA6 109.446 3.000 -HGD H32 CB6 CA6 109.496 3.000 -HGD CB6 CA6 H26 109.443 3.000 -HGD CB6 CA6 N6 109.522 3.000 -HGD CB6 CA6 C6 109.457 3.000 -HGD H26 CA6 N6 109.483 3.000 -HGD H26 CA6 C6 109.426 3.000 -HGD N6 CA6 C6 109.496 3.000 -HGD CA6 N6 H29 110.992 3.000 -HGD CA6 N6 H28 111.068 3.000 -HGD H29 N6 H28 110.928 3.000 -HGD CA6 C6 OE8 120.036 3.000 -HGD CA6 C6 OE7 120.031 3.000 -HGD OE8 C6 OE7 119.934 3.000 -HGD CD6 N5 H23 119.930 3.000 -HGD CD6 N5 CA5 119.996 3.000 -HGD H23 N5 CA5 120.074 3.000 -HGD N5 CA5 H22 109.441 3.000 -HGD N5 CA5 C5 109.470 3.000 -HGD N5 CA5 CB5 109.435 3.000 -HGD H22 CA5 C5 109.484 3.000 -HGD H22 CA5 CB5 109.513 3.000 -HGD C5 CA5 CB5 109.485 3.000 -HGD CA5 C5 O5 120.015 3.000 -HGD CA5 C5 N4 119.978 3.000 -HGD O5 C5 N4 120.007 3.000 -HGD C5 N4 H18 120.011 3.000 -HGD C5 N4 CA4 119.986 3.000 -HGD H18 N4 CA4 120.003 3.000 -HGD N4 CA4 H19 109.493 3.000 -HGD N4 CA4 H20 109.512 3.000 -HGD N4 CA4 C4 109.496 3.000 -HGD H19 CA4 H20 109.437 3.000 -HGD H19 CA4 C4 109.425 3.000 -HGD H20 CA4 C4 109.464 3.000 -HGD CA4 C4 OE6 120.024 3.000 -HGD CA4 C4 OE5 119.963 3.000 -HGD OE6 C4 OE5 120.013 3.000 -HGD CA5 CB5 H24 109.485 3.000 -HGD CA5 CB5 H25 109.460 3.000 -HGD CA5 CB5 SG5 109.480 3.000 -HGD H24 CB5 H25 109.484 3.000 -HGD H24 CB5 SG5 109.435 3.000 -HGD H25 CB5 SG5 109.484 3.000 -HGD CB5 SG5 HG1 103.016 3.000 -HGD SG5 HG1 SG2 180.000 3.000 -HGD HG1 SG2 CB2 103.016 3.000 -HGD SG2 CB2 H12 109.435 3.000 -HGD SG2 CB2 H13 109.484 3.000 -HGD SG2 CB2 CA2 109.480 3.000 -HGD H12 CB2 H13 109.484 3.000 -HGD H12 CB2 CA2 109.485 3.000 -HGD H13 CB2 CA2 109.460 3.000 -HGD CB2 CA2 H11 109.513 3.000 -HGD CB2 CA2 C2 109.485 3.000 -HGD CB2 CA2 N2 109.435 3.000 -HGD H11 CA2 C2 109.484 3.000 -HGD H11 CA2 N2 109.441 3.000 -HGD C2 CA2 N2 109.470 3.000 -HGD CA2 C2 N3 119.978 3.000 -HGD CA2 C2 O2 120.015 3.000 -HGD N3 C2 O2 120.007 3.000 -HGD C2 N3 H14 120.011 3.000 -HGD C2 N3 CA3 119.986 3.000 -HGD H14 N3 CA3 120.003 3.000 -HGD N3 CA3 H15 109.493 3.000 -HGD N3 CA3 H16 109.512 3.000 -HGD N3 CA3 C3 109.496 3.000 -HGD H15 CA3 H16 109.437 3.000 -HGD H15 CA3 C3 109.425 3.000 -HGD H16 CA3 C3 109.464 3.000 -HGD CA3 C3 OE4 120.024 3.000 -HGD CA3 C3 OE3 119.963 3.000 -HGD OE4 C3 OE3 120.013 3.000 -HGD CA2 N2 H10 120.074 3.000 -HGD CA2 N2 CD1 119.996 3.000 -HGD H10 N2 CD1 119.930 3.000 -HGD N2 CD1 O1 119.948 3.000 -HGD N2 CD1 CG1 119.996 3.000 -HGD O1 CD1 CG1 120.056 3.000 -HGD CD1 CG1 H8 109.459 3.000 -HGD CD1 CG1 H9 109.468 3.000 -HGD CD1 CG1 CB1 109.446 3.000 -HGD H8 CG1 H9 109.503 3.000 -HGD H8 CG1 CB1 109.462 3.000 -HGD H9 CG1 CB1 109.490 3.000 -HGD CG1 CB1 H6 109.442 3.000 -HGD CG1 CB1 H7 109.490 3.000 -HGD CG1 CB1 CA1 109.457 3.000 -HGD H6 CB1 H7 109.497 3.000 -HGD H6 CB1 CA1 109.446 3.000 -HGD H7 CB1 CA1 109.496 3.000 -HGD CB1 CA1 H4 109.443 3.000 -HGD CB1 CA1 N1 109.522 3.000 -HGD CB1 CA1 C1 109.457 3.000 -HGD H4 CA1 N1 109.483 3.000 -HGD H4 CA1 C1 109.426 3.000 -HGD N1 CA1 C1 109.496 3.000 -HGD CA1 N1 H2 110.992 3.000 -HGD CA1 N1 H1 111.068 3.000 -HGD H2 N1 H1 110.928 3.000 -HGD CA1 C1 OE1 120.031 3.000 -HGD CA1 C1 OE2 120.036 3.000 -HGD OE1 C1 OE2 119.934 3.000 +HGD HG1 SG5 CB5 109.47 5.0 +HGD HG1 SG2 CB2 109.47 5.0 +HGD CA1 N1 H1 109.990 3.00 +HGD CA1 N1 H2 109.990 3.00 +HGD CA1 N1 H 109.990 3.00 +HGD H1 N1 H2 109.032 3.00 +HGD H1 N1 H 109.032 3.00 +HGD H2 N1 H 109.032 3.00 +HGD N1 CA1 C1 109.258 1.50 +HGD N1 CA1 CB1 110.440 2.46 +HGD N1 CA1 H4 108.387 1.58 +HGD C1 CA1 CB1 111.059 3.00 +HGD C1 CA1 H4 108.774 1.79 +HGD CB1 CA1 H4 109.080 2.33 +HGD CA1 C1 OE1 117.148 1.60 +HGD CA1 C1 OE2 117.148 1.60 +HGD OE1 C1 OE2 125.704 1.50 +HGD CA1 CB1 CG1 113.998 1.50 +HGD CA1 CB1 H6 108.677 1.74 +HGD CA1 CB1 H7 108.677 1.74 +HGD CG1 CB1 H6 108.907 1.50 +HGD CG1 CB1 H7 108.907 1.50 +HGD H6 CB1 H7 107.655 1.50 +HGD CB1 CG1 CD1 112.194 3.00 +HGD CB1 CG1 H8 109.355 1.50 +HGD CB1 CG1 H9 109.355 1.50 +HGD CD1 CG1 H8 108.933 1.50 +HGD CD1 CG1 H9 108.933 1.50 +HGD H8 CG1 H9 107.827 1.56 +HGD CG1 CD1 O1 121.720 1.50 +HGD CG1 CD1 N2 116.193 2.30 +HGD O1 CD1 N2 122.087 1.50 +HGD CD1 N2 CA2 121.898 1.50 +HGD CD1 N2 H10 119.254 1.65 +HGD CA2 N2 H10 118.847 3.00 +HGD N2 CA2 C2 111.921 3.00 +HGD N2 CA2 CB2 110.159 1.50 +HGD N2 CA2 H11 108.054 1.50 +HGD C2 CA2 CB2 110.082 1.84 +HGD C2 CA2 H11 108.121 1.58 +HGD CB2 CA2 H11 108.511 2.79 +HGD CA2 C2 O2 119.540 1.50 +HGD CA2 C2 N3 117.503 1.50 +HGD O2 C2 N3 122.957 1.50 +HGD CA2 CB2 SG2 111.526 2.43 +HGD CA2 CB2 H12 109.519 1.50 +HGD CA2 CB2 H13 109.519 1.50 +HGD SG2 CB2 H12 109.084 1.50 +HGD SG2 CB2 H13 109.084 1.50 +HGD H12 CB2 H13 109.163 3.00 +HGD C2 N3 CA3 121.897 1.50 +HGD C2 N3 H14 118.773 3.00 +HGD CA3 N3 H14 119.330 1.75 +HGD N3 CA3 C3 112.202 2.35 +HGD N3 CA3 H15 109.134 1.50 +HGD N3 CA3 H16 109.134 1.50 +HGD C3 CA3 H15 108.821 1.83 +HGD C3 CA3 H16 108.821 1.83 +HGD H15 CA3 H16 107.960 1.50 +HGD CA3 C3 OE3 117.153 3.00 +HGD CA3 C3 OE4 117.153 3.00 +HGD OE3 C3 OE4 125.695 1.50 +HGD CA4 N4 C5 121.897 1.50 +HGD CA4 N4 H18 119.330 1.75 +HGD C5 N4 H18 118.773 3.00 +HGD N4 CA4 C4 112.202 2.35 +HGD N4 CA4 H19 109.134 1.50 +HGD N4 CA4 H20 109.134 1.50 +HGD C4 CA4 H19 108.821 1.83 +HGD C4 CA4 H20 108.821 1.83 +HGD H19 CA4 H20 107.960 1.50 +HGD CA4 C4 OE5 117.153 3.00 +HGD CA4 C4 OE6 117.153 3.00 +HGD OE5 C4 OE6 125.695 1.50 +HGD N4 C5 O5 122.957 1.50 +HGD N4 C5 CA5 117.503 1.50 +HGD O5 C5 CA5 119.540 1.50 +HGD C5 CA5 N5 111.921 3.00 +HGD C5 CA5 CB5 110.082 1.84 +HGD C5 CA5 H22 108.121 1.58 +HGD N5 CA5 CB5 110.159 1.50 +HGD N5 CA5 H22 108.054 1.50 +HGD CB5 CA5 H22 108.511 2.79 +HGD CA5 N5 CD6 121.898 1.50 +HGD CA5 N5 H23 118.847 3.00 +HGD CD6 N5 H23 119.254 1.65 +HGD CA5 CB5 SG5 111.526 2.43 +HGD CA5 CB5 H24 109.519 1.50 +HGD CA5 CB5 H25 109.519 1.50 +HGD SG5 CB5 H24 109.084 1.50 +HGD SG5 CB5 H25 109.084 1.50 +HGD H24 CB5 H25 109.163 3.00 +HGD C6 CA6 N6 109.258 1.50 +HGD C6 CA6 CB6 111.059 3.00 +HGD C6 CA6 H26 108.774 1.79 +HGD N6 CA6 CB6 110.440 2.46 +HGD N6 CA6 H26 108.387 1.58 +HGD CB6 CA6 H26 109.080 2.33 +HGD CA6 C6 OE7 117.148 1.60 +HGD CA6 C6 OE8 117.148 1.60 +HGD OE7 C6 OE8 125.704 1.50 +HGD CA6 N6 H28 109.990 3.00 +HGD CA6 N6 H29 109.990 3.00 +HGD CA6 N6 H30 109.990 3.00 +HGD H28 N6 H29 109.032 3.00 +HGD H28 N6 H30 109.032 3.00 +HGD H29 N6 H30 109.032 3.00 +HGD CA6 CB6 CG6 113.998 1.50 +HGD CA6 CB6 H31 108.677 1.74 +HGD CA6 CB6 H32 108.677 1.74 +HGD CG6 CB6 H31 108.907 1.50 +HGD CG6 CB6 H32 108.907 1.50 +HGD H31 CB6 H32 107.655 1.50 +HGD CB6 CG6 CD6 112.194 3.00 +HGD CB6 CG6 H33 109.355 1.50 +HGD CB6 CG6 H34 109.355 1.50 +HGD CD6 CG6 H33 108.933 1.50 +HGD CD6 CG6 H34 108.933 1.50 +HGD H33 CG6 H34 107.827 1.56 +HGD N5 CD6 CG6 116.193 2.30 +HGD N5 CD6 O6 122.087 1.50 +HGD CG6 CD6 O6 121.720 1.50 +HGD SG5 HG1 SG2 120.001 5.0 loop_ _chem_comp_tor.comp_id @@ -378,34 +466,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HGD var_1 O6 CD6 CG6 CB6 0.000 20.000 3 -HGD var_2 CD6 CG6 CB6 CA6 179.966 20.000 3 -HGD var_3 CG6 CB6 CA6 C6 174.998 20.000 3 -HGD var_4 CB6 CA6 N6 H28 176.057 20.000 3 -HGD var_5 CB6 CA6 C6 OE7 100.046 20.000 3 -HGD var_6 O6 CD6 N5 CA5 -0.063 20.000 2 -HGD var_7 CD6 N5 CA5 CB5 155.019 20.000 3 -HGD var_8 N5 CA5 C5 N4 -179.980 20.000 3 -HGD var_9 CA5 C5 N4 CA4 -179.980 20.000 2 -HGD var_10 C5 N4 CA4 C4 -179.972 20.000 3 -HGD var_11 N4 CA4 C4 OE5 0.020 20.000 3 -HGD var_12 N5 CA5 CB5 SG5 -59.993 20.000 3 -HGD var_13 CA5 CB5 SG5 HG1 75.005 20.000 3 -HGD var_14 CB5 SG5 HG1 SG2 180.000 20.000 3 -HGD var_15 CB2 SG2 HG1 SG5 180.000 20.000 3 -HGD var_16 HG1 SG2 CB2 CA2 75.005 20.000 3 -HGD var_17 SG2 CB2 CA2 N2 -59.993 20.000 3 -HGD var_18 CB2 CA2 C2 O2 119.998 20.000 3 -HGD var_19 CA2 C2 N3 CA3 -179.980 20.000 2 -HGD var_20 C2 N3 CA3 C3 -179.972 20.000 3 -HGD var_21 N3 CA3 C3 OE3 0.020 20.000 3 -HGD var_22 CB2 CA2 N2 CD1 155.019 20.000 3 -HGD var_23 CA2 N2 CD1 CG1 180.000 20.000 2 -HGD var_24 N2 CD1 CG1 CB1 179.980 20.000 3 -HGD var_25 CD1 CG1 CB1 CA1 179.966 20.000 3 -HGD var_26 CG1 CB1 CA1 C1 174.998 20.000 3 -HGD var_27 CB1 CA1 N1 H1 176.057 20.000 3 -HGD var_28 CB1 CA1 C1 OE2 -79.950 20.000 3 +HGD sp3_sp3_1 C1 CA1 N1 H1 180.000 10.0 3 +HGD sp2_sp3_19 O2 C2 CA2 N2 0.000 20.0 6 +HGD sp3_sp3_28 N2 CA2 CB2 SG2 180.000 10.0 3 +HGD sp2_sp2_5 CA2 C2 N3 CA3 180.000 5.0 2 +HGD sp2_sp2_8 O2 C2 N3 H14 180.000 5.0 2 +HGD sp2_sp3_26 C2 N3 CA3 C3 120.000 20.0 6 +HGD sp2_sp3_32 OE3 C3 CA3 N3 120.000 20.0 6 +HGD sp2_sp3_1 OE1 C1 CA1 N1 0.000 20.0 6 +HGD sp3_sp3_10 N1 CA1 CB1 CG1 180.000 10.0 3 +HGD sp2_sp3_38 C5 N4 CA4 C4 120.000 20.0 6 +HGD sp2_sp2_9 CA5 C5 N4 CA4 180.000 5.0 2 +HGD sp2_sp2_12 O5 C5 N4 H18 180.000 5.0 2 +HGD sp2_sp3_44 OE5 C4 CA4 N4 120.000 20.0 6 +HGD sp2_sp3_49 N4 C5 CA5 N5 0.000 20.0 6 +HGD sp2_sp3_55 CD6 N5 CA5 C5 0.000 20.0 6 +HGD sp3_sp3_37 C5 CA5 CB5 SG5 180.000 10.0 3 +HGD sp2_sp2_13 CG6 CD6 N5 CA5 180.000 5.0 2 +HGD sp2_sp2_16 O6 CD6 N5 H23 180.000 5.0 2 +HGD sp2_sp3_61 OE7 C6 CA6 N6 0.000 20.0 6 +HGD sp3_sp3_46 C6 CA6 N6 H28 180.000 10.0 3 +HGD sp3_sp3_55 C6 CA6 CB6 CG6 180.000 10.0 3 +HGD sp3_sp3_64 CA6 CB6 CG6 CD6 180.000 10.0 3 +HGD sp2_sp3_68 N5 CD6 CG6 CB6 120.000 20.0 6 +HGD sp3_sp3_19 CA1 CB1 CG1 CD1 180.000 10.0 3 +HGD sp2_sp3_8 O1 CD1 CG1 CB1 120.000 20.0 6 +HGD sp2_sp2_1 CG1 CD1 N2 CA2 180.000 5.0 2 +HGD sp2_sp2_4 O1 CD1 N2 H10 180.000 5.0 2 +HGD sp2_sp3_13 CD1 N2 CA2 C2 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -415,66 +503,90 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HGD chir_01 CA1 N1 C1 CB1 positiv -HGD chir_02 CA2 N2 C2 CB2 positiv -HGD chir_03 CA5 C5 N5 CB5 negativ -HGD chir_04 CA6 C6 N6 CB6 negativ -HGD chir_05 HG1 SG5 SG2 . cross0 +HGD chir_1 CA1 N1 C1 CB1 positive +HGD chir_2 CA2 N2 CB2 C2 negative +HGD chir_3 CA5 N5 CB5 C5 negative +HGD chir_4 CA6 N6 C6 CB6 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HGD plan-1 C1 0.020 -HGD plan-1 CA1 0.020 -HGD plan-1 OE1 0.020 -HGD plan-1 OE2 0.020 -HGD plan-2 CD1 0.020 -HGD plan-2 CG1 0.020 -HGD plan-2 O1 0.020 -HGD plan-2 N2 0.020 -HGD plan-2 H10 0.020 -HGD plan-3 N2 0.020 -HGD plan-3 CD1 0.020 -HGD plan-3 CA2 0.020 -HGD plan-3 H10 0.020 -HGD plan-4 C2 0.020 -HGD plan-4 CA2 0.020 -HGD plan-4 O2 0.020 -HGD plan-4 N3 0.020 -HGD plan-4 H14 0.020 -HGD plan-5 N3 0.020 -HGD plan-5 C2 0.020 -HGD plan-5 CA3 0.020 -HGD plan-5 H14 0.020 -HGD plan-6 C3 0.020 -HGD plan-6 CA3 0.020 -HGD plan-6 OE3 0.020 -HGD plan-6 OE4 0.020 -HGD plan-7 N4 0.020 -HGD plan-7 CA4 0.020 -HGD plan-7 C5 0.020 -HGD plan-7 H18 0.020 -HGD plan-8 C4 0.020 -HGD plan-8 CA4 0.020 -HGD plan-8 OE5 0.020 -HGD plan-8 OE6 0.020 -HGD plan-9 C5 0.020 -HGD plan-9 N4 0.020 -HGD plan-9 O5 0.020 -HGD plan-9 CA5 0.020 -HGD plan-9 H18 0.020 -HGD plan-10 N5 0.020 +HGD plan-1 C1 0.020 +HGD plan-1 CA1 0.020 +HGD plan-1 OE1 0.020 +HGD plan-1 OE2 0.020 +HGD plan-2 CD1 0.020 +HGD plan-2 CG1 0.020 +HGD plan-2 N2 0.020 +HGD plan-2 O1 0.020 +HGD plan-3 CA2 0.020 +HGD plan-3 CD1 0.020 +HGD plan-3 H10 0.020 +HGD plan-3 N2 0.020 +HGD plan-4 C2 0.020 +HGD plan-4 CA2 0.020 +HGD plan-4 N3 0.020 +HGD plan-4 O2 0.020 +HGD plan-5 C2 0.020 +HGD plan-5 CA3 0.020 +HGD plan-5 H14 0.020 +HGD plan-5 N3 0.020 +HGD plan-6 C3 0.020 +HGD plan-6 CA3 0.020 +HGD plan-6 OE3 0.020 +HGD plan-6 OE4 0.020 +HGD plan-7 C5 0.020 +HGD plan-7 CA4 0.020 +HGD plan-7 H18 0.020 +HGD plan-7 N4 0.020 +HGD plan-8 C4 0.020 +HGD plan-8 CA4 0.020 +HGD plan-8 OE5 0.020 +HGD plan-8 OE6 0.020 +HGD plan-9 C5 0.020 +HGD plan-9 CA5 0.020 +HGD plan-9 N4 0.020 +HGD plan-9 O5 0.020 HGD plan-10 CA5 0.020 HGD plan-10 CD6 0.020 HGD plan-10 H23 0.020 -HGD plan-11 C6 0.020 +HGD plan-10 N5 0.020 +HGD plan-11 C6 0.020 HGD plan-11 CA6 0.020 HGD plan-11 OE7 0.020 HGD plan-11 OE8 0.020 HGD plan-12 CD6 0.020 -HGD plan-12 N5 0.020 HGD plan-12 CG6 0.020 -HGD plan-12 O6 0.020 -HGD plan-12 H23 0.020 +HGD plan-12 N5 0.020 +HGD plan-12 O6 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGD acedrg 290 "dictionary generator" +HGD acedrg_database 12 "data source" +HGD rdkit 2019.09.1 "Chemoinformatics tool" +HGD servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HGD servalcat 0.4.62 'optimization tool' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +HGD peptide N1 N +HGD peptide CA1 CA +HGD peptide C1 C +HGD peptide OE1 O +HGD peptide OE2 OXT +HGD peptide H1 H3 diff --git a/h/HGI.cif b/h/HGI.cif index a6c6008e2f..1f9e5bd602 100644 --- a/h/HGI.cif +++ b/h/HGI.cif @@ -7,43 +7,256 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGI HGI 'MERCURY (II) IODIDE ' NON-POLYMER 3 3 . +HGI HGI hgi NON-POLYMER 1 1 '.' data_comp_HGI +_chem_comp.id HGI +_chem_comp.name "MERCURY (II) IODIDE" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Hg I2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "MERCURY DIIODIDE" +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2001-06-20 +_chem_comp.pdbx_modified_date 2021-03-01 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 454.399 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code HGI +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1J99 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -HGI I2 I I 0.000 0.000 0.000 0.000 -HGI HG HG HG 0.000 -2.479 0.000 -0.936 -HGI I1 I I 0.000 -4.959 0.000 -1.871 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -HGI I2 n/a HG START -HGI HG I2 I1 . -HGI I1 HG . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +HGI HG HG HG HG 0 0 N N N N N N 4.094 -27.598 34.690 HG HGI 1 +HGI I1 I1 I I 0 1 N N N N N N 6.239 -27.907 36.021 I1 HGI 2 +HGI I2 I2 I I 0 1 N N N N N N 4.437 -26.429 32.307 I2 HGI 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGI I1 HG single 3.000 0.020 3.000 0.020 -HGI HG I2 single 3.000 0.020 3.000 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +HGI HG I1 SING N N 1 2.68 0.04 2.68 0.04 +HGI HG I2 SING N N 2 2.68 0.04 2.68 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +HGI SMILES ACDLabs 10.04 I[Hg]I +HGI SMILES_CANONICAL CACTVS 3.341 I[Hg]I +HGI SMILES CACTVS 3.341 I[Hg]I +HGI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 I[Hg]I +HGI SMILES "OpenEye OEToolkits" 1.5.0 I[Hg]I +HGI InChI InChI 1.03 InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2 +HGI InChIKey InChI 1.03 YFDLHELOZYVNJE-UHFFFAOYSA-L + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +HGI "SYSTEMATIC NAME" ACDLabs 10.04 "mercury diiodide" +HGI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 diiodomercury + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +HGI 'Create component' 2001-06-20 RCSB +HGI 'Modify descriptor' 2011-06-04 RCSB +HGI 'Modify synonyms' 2021-03-01 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id HGI +_pdbx_chem_comp_synonyms.name "MERCURY DIIODIDE" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_drugbank_details.comp_id HGI +_pdbe_chem_comp_drugbank_details.drugbank_id DB04445 +_pdbe_chem_comp_drugbank_details.type 'small molecule' +_pdbe_chem_comp_drugbank_details.name 'Mercuric iodide' +_pdbe_chem_comp_drugbank_details.description ? +_pdbe_chem_comp_drugbank_details.cas_number 7774-29-0 +_pdbe_chem_comp_drugbank_details.mechanism_of_action ? + +loop_ +_pdbe_chem_comp_synonyms.comp_id +_pdbe_chem_comp_synonyms.name +_pdbe_chem_comp_synonyms.provenance +_pdbe_chem_comp_synonyms.type +HGI 'Mercuric Iodide' ChEMBL 'International Nonproprietary Name' +HGI 'MERCURY DIIODIDE' wwPDB ? +HGI 'Mercuric iodide red' DrugBank ? +HGI 'Mercuric iodide, red' DrugBank ? +HGI 'Mercury Diiodide' DrugBank ? +HGI 'Red mercuric iodide' DrugBank ? + +_pdbe_chem_comp_drugbank_classification.comp_id HGI +_pdbe_chem_comp_drugbank_classification.drugbank_id DB04445 +_pdbe_chem_comp_drugbank_classification.parent 'Transition metal iodides' +_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds' +_pdbe_chem_comp_drugbank_classification.class 'Transition metal salts' +_pdbe_chem_comp_drugbank_classification.superclass 'Mixed metal/non-metal compounds' +_pdbe_chem_comp_drugbank_classification.description +'This compound belongs to the class of inorganic compounds known as transition metal iodides. These are inorganic compounds in which the largest halogen atom is Iodine, and the heaviest metal atom is a transition metal.' + +_pdbe_chem_comp_drugbank_targets.comp_id HGI +_pdbe_chem_comp_drugbank_targets.drugbank_id DB04445 +_pdbe_chem_comp_drugbank_targets.name 'Bile salt sulfotransferase' +_pdbe_chem_comp_drugbank_targets.organism Humans +_pdbe_chem_comp_drugbank_targets.uniprot_id Q06520 +_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown +_pdbe_chem_comp_drugbank_targets.ordinal 1 + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +HGI HG Hg 4.299 -0.375 1 +HGI I1 I 5.598 0.375 2 +HGI I2 I 3.000 0.375 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +HGI HG I1 SINGLE NONE 1 +HGI HG I2 SINGLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id HGI +_pdbe_chem_comp_rdkit_properties.exactmw 455.780 +_pdbe_chem_comp_rdkit_properties.amw 454.398 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 49.915 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.769 +_pdbe_chem_comp_rdkit_properties.CrippenMR 28.040 +_pdbe_chem_comp_rdkit_properties.chi0v 11.276 +_pdbe_chem_comp_rdkit_properties.chi1v 31.464 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.463 +_pdbe_chem_comp_rdkit_properties.chi1n 0.535 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.395 +_pdbe_chem_comp_rdkit_properties.kappa1 5.395 +_pdbe_chem_comp_rdkit_properties.kappa2 4.395 +_pdbe_chem_comp_rdkit_properties.kappa3 4.395 +_pdbe_chem_comp_rdkit_properties.Phi 7.904 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +HGI UniChem DrugBank DB04445 +HGI UniChem PDBe HGI +HGI UniChem ChEBI 49659 +HGI UniChem eMolecules 477612 +HGI UniChem fdasrs R03O05RB0P +HGI UniChem SureChEMBL SCHEMBL18867 +HGI UniChem 'PubChem TPHARMA' 15154463 +HGI UniChem 'PubChem TPHARMA' 16835903 +HGI UniChem PubChem 24485 +HGI UniChem ACTor 37320-91-5 +HGI UniChem ACTor 7774-29-0 +HGI UniChem Nikkaji J43.908H +HGI UniChem 'EPA CompTox Dashboard' DTXSID9042124 +HGI UniChem DrugCentral 4789 +HGI UniChem rxnorm 'MERCURIC IODIDE' +HGI UniChem 'Probes And Drugs' PD006210 +HGI UniChem eMolecules 712859 +HGI UniChem PubChem 139047122 +HGI UniChem PubChem 181518 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +HGI HG -0.000 0.212 0.000 ETKDGv3 1 +HGI I1 -2.608 0.989 0.000 ETKDGv3 2 +HGI I2 2.608 -0.564 0.000 ETKDGv3 3 loop_ _chem_comp_angle.comp_id @@ -52,14 +265,11 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGI I2 HG I1 180.000 3.000 +HGI I1 HG I2 120.001 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HGI chir_01 HG I2 I1 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HGI servalcat 0.4.62 'optimization tool' diff --git a/h/HIF.cif b/h/HIF.cif index be5e2de599..dff2d04dd1 100644 --- a/h/HIF.cif +++ b/h/HIF.cif @@ -7,96 +7,98 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HIF HIF 'FE(III)-(4-MESOPORPHYRINONE) ' NON-POLYMER 78 44 . +HIF HIF FE(III)-(4-MESOPORPHYRINONE) NON-POLYMER 77 43 . data_comp_HIF + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HIF O2D O OC -0.500 0.000 0.000 0.000 -HIF CGD C C 0.000 0.699 -0.269 1.002 -HIF O1D O OC -0.500 1.419 0.576 1.578 -HIF CBD C CH2 0.000 0.676 -1.681 1.561 -HIF HBD1 H H 0.000 0.311 -1.621 2.588 -HIF HBD2 H H 0.000 1.704 -2.049 1.562 -HIF CAD C CH2 0.000 -0.206 -2.635 0.761 -HIF HAD1 H H 0.000 0.179 -2.703 -0.258 -HIF HAD2 H H 0.000 -1.224 -2.241 0.738 -HIF C3D C CR5 0.000 -0.209 -4.028 1.403 -HIF C4D C CR5 0.000 0.776 -5.086 1.207 -HIF CHA C C1 0.000 1.947 -4.951 0.473 -HIF HHA H H 0.000 2.181 -3.976 0.079 -HIF C2D C CR5 0.000 -1.161 -4.540 2.241 -HIF CMD C CH3 0.000 -2.442 -3.861 2.714 -HIF HMD3 H H 0.000 -3.284 -4.410 2.377 -HIF HMD2 H H 0.000 -2.454 -3.819 3.774 -HIF HMD1 H H 0.000 -2.489 -2.875 2.325 -HIF C1D C CR5 0.000 -0.771 -5.901 2.584 -HIF ND N NR5 0.000 0.377 -6.250 1.870 -HIF CHD C C1 0.000 -1.463 -6.740 3.468 -HIF HHD H H 0.000 -2.274 -6.326 4.043 -HIF C4C C CR5 0.000 -1.146 -8.085 3.634 -HIF NC N NR5 0.000 -0.185 -8.819 2.937 -HIF FE FE FE 0.000 1.186 -8.076 1.698 -HIF C3C C CR5 0.000 -2.097 -8.894 4.559 -HIF OMC O O 0.000 -2.927 -8.553 5.294 -HIF C2C C CT 0.000 -1.728 -10.338 4.038 -HIF CIF C CH3 0.000 -1.509 -11.334 5.347 -HIF HIF3 H H 0.000 -1.181 -12.305 5.040 -HIF HIF2 H H 0.000 -0.773 -10.936 6.014 -HIF HIF1 H H 0.000 -2.419 -11.453 5.896 -HIF CAC C CH2 0.000 -2.834 -10.819 3.230 -HIF HAC1 H H 0.000 -3.702 -10.716 3.884 -HIF HAC2 H H 0.000 -2.612 -11.879 3.085 -HIF CBC C CH3 0.000 -3.122 -10.188 1.918 -HIF HBC3 H H 0.000 -3.335 -9.164 2.066 -HIF HBC2 H H 0.000 -2.278 -10.292 1.291 -HIF HBC1 H H 0.000 -3.956 -10.667 1.479 -HIF C1C C CR5 0.000 -0.394 -10.166 3.239 -HIF CHC C C1 0.000 0.411 -11.226 2.852 -HIF HHC H H 0.000 0.122 -12.216 3.160 -HIF C4B C CR5 0.000 1.567 -11.093 2.094 -HIF NB N NR5 0.000 2.056 -9.877 1.587 -HIF C3B C CR5 0.000 2.464 -12.192 1.748 -HIF CAB C CH2 0.000 2.289 -13.545 2.064 -HIF HAB1 H H 0.000 1.380 -13.531 2.668 -HIF HAB2 H H 0.000 3.148 -13.750 2.706 -HIF CBB C CH3 0.000 2.182 -14.588 1.042 -HIF HBB3 H H 0.000 1.350 -14.380 0.427 -HIF HBB2 H H 0.000 3.066 -14.594 0.466 -HIF HBB1 H H 0.000 2.055 -15.521 1.519 -HIF C2B C CR5 0.000 3.500 -11.637 1.049 -HIF CMB C CH3 0.000 4.712 -12.365 0.480 -HIF HMB3 H H 0.000 4.760 -12.214 -0.569 -HIF HMB2 H H 0.000 5.597 -11.990 0.927 -HIF HMB1 H H 0.000 4.632 -13.403 0.680 -HIF C1B C CR5 0.000 3.263 -10.204 0.967 -HIF CHB C C1 0.000 4.111 -9.320 0.310 -HIF HHB H H 0.000 5.038 -9.703 -0.083 -HIF C4A C CR5 0.000 3.830 -7.971 0.133 -HIF NA N NR5 0.000 2.690 -7.313 0.609 -HIF C3A C CR5 0.000 4.692 -7.045 -0.568 -HIF CMA C CH3 0.000 5.999 -7.374 -1.283 -HIF HMA3 H H 0.000 6.691 -7.785 -0.592 -HIF HMA2 H H 0.000 5.817 -8.078 -2.055 -HIF HMA1 H H 0.000 6.408 -6.491 -1.704 -HIF C2A C CR5 0.000 4.091 -5.829 -0.507 -HIF C1A C CR5 0.000 2.845 -5.990 0.210 -HIF CAA C CH2 0.000 4.624 -4.521 -1.082 -HIF HAA1 H H 0.000 3.793 -4.022 -1.585 -HIF HAA2 H H 0.000 5.393 -4.774 -1.815 -HIF CBA C CH2 0.000 5.211 -3.594 -0.028 -HIF HBA1 H H 0.000 6.086 -4.084 0.405 -HIF HBA2 H H 0.000 4.458 -3.443 0.749 -HIF CGA C C 0.000 5.614 -2.257 -0.608 -HIF O1A O OC -0.500 6.390 -2.252 -1.590 -HIF O2A O OC -0.500 5.157 -1.216 -0.088 +HIF FE FE FE FE 2.00 28.299 92.418 52.154 +HIF NA NA N NRD5 0 29.238 94.198 51.601 +HIF NB NB N NRD5 -1 29.435 92.354 53.936 +HIF NC NC N NRD5 0 27.474 90.566 52.644 +HIF ND ND N NRD5 -1 27.059 92.543 50.431 +HIF C1A C1A C CR5 0 29.089 94.837 50.411 +HIF CHA CHA C C1 0 28.124 94.484 49.447 +HIF C4D C4D C CR5 0 27.122 93.499 49.477 +HIF C1B C1B C CR5 0 30.287 93.320 54.367 +HIF CHB CHB C C1 0 30.674 94.406 53.557 +HIF C4A C4A C CR5 0 30.246 94.813 52.276 +HIF C1C C1C C CR5 0 27.637 89.866 53.758 +HIF CHC CHC C C1 0 28.438 90.293 54.839 +HIF C4B C4B C CR5 0 29.275 91.466 54.949 +HIF C1D C1D C CR5 0 25.966 91.779 50.175 +HIF CHD CHD C C1 0 25.639 90.660 50.987 +HIF C4C C4C C CR5 0 26.388 90.058 51.985 +HIF C2A C2A C CR5 0 30.019 95.858 50.335 +HIF CAA CAA C CH2 0 30.196 96.820 49.188 +HIF C3A C3A C CR5 0 30.739 95.836 51.498 +HIF CMA CMA C CH3 0 31.858 96.790 51.836 +HIF CBA CBA C CH2 0 29.312 98.061 49.279 +HIF CGA CGA C C 0 29.389 98.986 48.067 +HIF O1A O1A O O 0 30.337 99.797 48.010 +HIF O2A O2A O OC -1 28.500 98.885 47.195 +HIF C2B C2B C CR5 0 30.646 93.046 55.669 +HIF CMB CMB C CH3 0 31.571 93.846 56.550 +HIF C3B C3B C CR5 0 30.018 91.887 56.034 +HIF CAB CAB C CH2 0 30.117 91.187 57.366 +HIF CBB CBB C CH3 0 31.217 90.134 57.397 +HIF C2C C2C C CT 0 26.902 88.527 53.722 +HIF CAC CAC C CH2 0 27.809 87.265 53.653 +HIF CBC CBC C CH3 0 28.948 87.266 52.642 +HIF CIF CIF C CH3 0 25.846 88.392 54.839 +HIF C3C C3C C CR5 0 26.133 88.718 52.415 +HIF OMC OMC O O 0 25.453 87.876 51.856 +HIF C2D C2D C CR5 0 25.335 92.258 49.055 +HIF CMD CMD C CH3 0 24.088 91.708 48.412 +HIF C3D C3D C CR5 0 26.052 93.338 48.616 +HIF CAD CAD C CH2 0 25.735 94.196 47.418 +HIF CBD CBD C CH2 0 24.893 95.428 47.735 +HIF CGD CGD C C 0 24.695 96.378 46.557 +HIF O1D O1D O O 0 25.448 97.371 46.472 +HIF O2D O2D O OC -1 23.791 96.114 45.736 +HIF HHA HHA H H 0 28.122 95.022 48.668 +HIF HHB HHB H H 0 31.335 94.960 53.944 +HIF HHC HHC H H 0 28.443 89.729 55.596 +HIF HHD HHD H H 0 24.838 90.194 50.779 +HIF HAA1 HAA1 H H 0 30.002 96.359 48.343 +HIF HAA2 HAA2 H H 0 31.134 97.105 49.132 +HIF HMA1 HMA1 H H 0 32.465 96.867 51.082 +HIF HMA2 HMA2 H H 0 32.356 96.468 52.602 +HIF HMA3 HMA3 H H 0 31.488 97.664 52.040 +HIF HBA1 HBA1 H H 0 29.566 98.573 50.081 +HIF HBA2 HBA2 H H 0 28.376 97.774 49.395 +HIF HMB1 HMB1 H H 0 31.179 93.951 57.432 +HIF HMB2 HMB2 H H 0 31.721 94.726 56.172 +HIF HMB3 HMB3 H H 0 32.422 93.384 56.632 +HIF HAB1 HAB1 H H 0 29.257 90.751 57.567 +HIF HAB2 HAB2 H H 0 30.284 91.845 58.078 +HIF HBB1 HBB1 H H 0 31.241 89.713 58.276 +HIF HBB2 HBB2 H H 0 32.077 90.556 57.216 +HIF HBB3 HBB3 H H 0 31.040 89.457 56.719 +HIF HAC1 HAC1 H H 0 27.241 86.489 53.460 +HIF HAC2 HAC2 H H 0 28.200 87.118 54.540 +HIF HBC1 HBC1 H H 0 29.407 86.405 52.669 +HIF HBC2 HBC2 H H 0 29.584 87.973 52.862 +HIF HBC3 HBC3 H H 0 28.594 87.414 51.745 +HIF HIF1 HIF1 H H 0 26.289 88.279 55.697 +HIF HIF2 HIF2 H H 0 25.279 87.623 54.663 +HIF HIF3 HIF3 H H 0 25.299 89.194 54.865 +HIF HMD1 HMD1 H H 0 23.498 92.437 48.160 +HIF HMD2 HMD2 H H 0 23.620 91.129 49.033 +HIF HMD3 HMD3 H H 0 24.328 91.202 47.620 +HIF HAD1 HAD1 H H 0 25.267 93.662 46.740 +HIF HAD2 HAD2 H H 0 26.574 94.491 47.000 +HIF HBD1 HBD1 H H 0 25.322 95.925 48.469 +HIF HBD2 HBD2 H H 0 24.008 95.135 48.053 loop_ _chem_comp_tree.comp_id @@ -104,187 +106,270 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HIF O2D n/a CGD START -HIF CGD O2D CBD . -HIF O1D CGD . . -HIF CBD CGD CAD . -HIF HBD1 CBD . . -HIF HBD2 CBD . . -HIF CAD CBD C3D . -HIF HAD1 CAD . . -HIF HAD2 CAD . . -HIF C3D CAD C2D . -HIF C4D C3D CHA . -HIF CHA C4D HHA . -HIF HHA CHA . . -HIF C2D C3D C1D . -HIF CMD C2D HMD1 . -HIF HMD3 CMD . . -HIF HMD2 CMD . . -HIF HMD1 CMD . . -HIF C1D C2D CHD . -HIF ND C1D . . -HIF CHD C1D C4C . -HIF HHD CHD . . -HIF C4C CHD C3C . -HIF NC C4C FE . -HIF FE NC . . -HIF C3C C4C C2C . -HIF OMC C3C . . -HIF C2C C3C C1C . -HIF CIF C2C HIF1 . -HIF HIF3 CIF . . -HIF HIF2 CIF . . -HIF HIF1 CIF . . -HIF CAC C2C CBC . -HIF HAC1 CAC . . -HIF HAC2 CAC . . -HIF CBC CAC HBC1 . -HIF HBC3 CBC . . -HIF HBC2 CBC . . -HIF HBC1 CBC . . -HIF C1C C2C CHC . -HIF CHC C1C C4B . -HIF HHC CHC . . -HIF C4B CHC C3B . -HIF NB C4B . . -HIF C3B C4B C2B . -HIF CAB C3B CBB . -HIF HAB1 CAB . . -HIF HAB2 CAB . . -HIF CBB CAB HBB1 . -HIF HBB3 CBB . . -HIF HBB2 CBB . . -HIF HBB1 CBB . . -HIF C2B C3B C1B . -HIF CMB C2B HMB1 . -HIF HMB3 CMB . . -HIF HMB2 CMB . . -HIF HMB1 CMB . . -HIF C1B C2B CHB . -HIF CHB C1B C4A . -HIF HHB CHB . . -HIF C4A CHB C3A . -HIF NA C4A . . -HIF C3A C4A C2A . -HIF CMA C3A HMA1 . -HIF HMA3 CMA . . -HIF HMA2 CMA . . -HIF HMA1 CMA . . -HIF C2A C3A CAA . -HIF C1A C2A . . -HIF CAA C2A CBA . -HIF HAA1 CAA . . -HIF HAA2 CAA . . -HIF CBA CAA CGA . -HIF HBA1 CBA . . -HIF HBA2 CBA . . -HIF CGA CBA O2A . -HIF O1A CGA . . -HIF O2A CGA . END -HIF FE NA . ADD -HIF FE NB . ADD -HIF FE ND . ADD -HIF NA C1A . ADD -HIF NB C1B . ADD -HIF NC C1C . ADD -HIF ND C4D . ADD -HIF C1A CHA . ADD +HIF O2D n/a CGD START +HIF CGD O2D CBD . +HIF O1D CGD . . +HIF CBD CGD CAD . +HIF HBD1 CBD . . +HIF HBD2 CBD . . +HIF CAD CBD C3D . +HIF HAD1 CAD . . +HIF HAD2 CAD . . +HIF C3D CAD C2D . +HIF C4D C3D CHA . +HIF CHA C4D HHA . +HIF HHA CHA . . +HIF C2D C3D C1D . +HIF CMD C2D HMD1 . +HIF HMD3 CMD . . +HIF HMD2 CMD . . +HIF HMD1 CMD . . +HIF C1D C2D CHD . +HIF ND C1D . . +HIF CHD C1D C4C . +HIF HHD CHD . . +HIF C4C CHD C3C . +HIF NC C4C FE . +HIF FE NC . . +HIF C3C C4C C2C . +HIF OMC C3C . . +HIF C2C C3C C1C . +HIF CIF C2C HIF1 . +HIF HIF3 CIF . . +HIF HIF2 CIF . . +HIF HIF1 CIF . . +HIF CAC C2C CBC . +HIF HAC1 CAC . . +HIF HAC2 CAC . . +HIF CBC CAC HBC1 . +HIF HBC3 CBC . . +HIF HBC2 CBC . . +HIF HBC1 CBC . . +HIF C1C C2C CHC . +HIF CHC C1C C4B . +HIF HHC CHC . . +HIF C4B CHC C3B . +HIF NB C4B . . +HIF C3B C4B C2B . +HIF CAB C3B CBB . +HIF HAB1 CAB . . +HIF HAB2 CAB . . +HIF CBB CAB HBB1 . +HIF HBB3 CBB . . +HIF HBB2 CBB . . +HIF HBB1 CBB . . +HIF C2B C3B C1B . +HIF CMB C2B HMB1 . +HIF HMB3 CMB . . +HIF HMB2 CMB . . +HIF HMB1 CMB . . +HIF C1B C2B CHB . +HIF CHB C1B C4A . +HIF HHB CHB . . +HIF C4A CHB C3A . +HIF NA C4A . . +HIF C3A C4A C2A . +HIF CMA C3A HMA1 . +HIF HMA3 CMA . . +HIF HMA2 CMA . . +HIF HMA1 CMA . . +HIF C2A C3A CAA . +HIF C1A C2A . . +HIF CAA C2A CBA . +HIF HAA1 CAA . . +HIF HAA2 CAA . . +HIF CBA CAA CGA . +HIF HBA1 CBA . . +HIF HBA2 CBA . . +HIF CGA CBA O2A . +HIF O1A CGA . . +HIF O2A CGA . END +HIF FE NA . ADD +HIF FE NB . ADD +HIF FE ND . ADD +HIF NA C1A . ADD +HIF NB C1B . ADD +HIF NC C1C . ADD +HIF ND C4D . ADD +HIF C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HIF NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HIF NB N[5a](C[5a]C[5a]C)2{2|C<4>} +HIF NC N[5](C[5]C[5]C)2{1|O<1>,2|C<4>} +HIF ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HIF C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIF CHA C(C[5a]C[5a]N[5a])2(H) +HIF C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIF C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIF CHB C(C[5a]C[5a]N[5a])2(H) +HIF C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIF C1C C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|O<1>} +HIF CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HIF C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HIF C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +HIF CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HIF C4C C[5](C[5]C[5]O)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +HIF C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIF CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HIF C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIF CMA C(C[5a]C[5a]2)(H)3 +HIF CBA C(CC[5a]HH)(COO)(H)2 +HIF CGA C(CCHH)(O)2 +HIF O1A O(CCO) +HIF O2A O(CCO) +HIF C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIF CMB C(C[5a]C[5a]2)(H)3 +HIF C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIF CAB C(C[5a]C[5a]2)(CH3)(H)2 +HIF CBB C(CC[5a]HH)(H)3 +HIF C2C C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +HIF CAC C(C[5]C[5]2C)(CH3)(H)2 +HIF CBC C(CC[5]HH)(H)3 +HIF CIF C(C[5]C[5]2C)(H)3 +HIF C3C C[5](C[5]C[5]CC)(C[5]N[5]C)(O){1|C<3>} +HIF OMC O(C[5]C[5]2) +HIF C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIF CMD C(C[5a]C[5a]2)(H)3 +HIF C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIF CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HIF CBD C(CC[5a]HH)(COO)(H)2 +HIF CGD C(CCHH)(O)2 +HIF O1D O(CCO) +HIF O2D O(CCO) +HIF HHA H(CC[5a]2) +HIF HHB H(CC[5a]2) +HIF HHC H(CC[5a]C[5]) +HIF HHD H(CC[5a]C[5]) +HIF HAA1 H(CC[5a]CH) +HIF HAA2 H(CC[5a]CH) +HIF HMA1 H(CC[5a]HH) +HIF HMA2 H(CC[5a]HH) +HIF HMA3 H(CC[5a]HH) +HIF HBA1 H(CCCH) +HIF HBA2 H(CCCH) +HIF HMB1 H(CC[5a]HH) +HIF HMB2 H(CC[5a]HH) +HIF HMB3 H(CC[5a]HH) +HIF HAB1 H(CC[5a]CH) +HIF HAB2 H(CC[5a]CH) +HIF HBB1 H(CCHH) +HIF HBB2 H(CCHH) +HIF HBB3 H(CCHH) +HIF HAC1 H(CC[5]CH) +HIF HAC2 H(CC[5]CH) +HIF HBC1 H(CCHH) +HIF HBC2 H(CCHH) +HIF HBC3 H(CCHH) +HIF HIF1 H(CC[5]HH) +HIF HIF2 H(CC[5]HH) +HIF HIF3 H(CC[5]HH) +HIF HMD1 H(CC[5a]HH) +HIF HMD2 H(CC[5a]HH) +HIF HMD3 H(CC[5a]HH) +HIF HAD1 H(CC[5a]CH) +HIF HAD2 H(CC[5a]CH) +HIF HBD1 H(CCCH) +HIF HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HIF FE NA single 2.090 0.020 2.090 0.020 -HIF FE NB single 2.090 0.020 2.090 0.020 -HIF FE NC single 2.090 0.020 2.090 0.020 -HIF FE ND single 2.090 0.020 2.090 0.020 -HIF NA C1A double 1.337 0.020 1.337 0.020 -HIF NA C4A single 1.337 0.020 1.337 0.020 -HIF NB C1B single 1.337 0.020 1.337 0.020 -HIF NB C4B single 1.337 0.020 1.337 0.020 -HIF NC C1C single 1.337 0.020 1.337 0.020 -HIF NC C4C double 1.337 0.020 1.337 0.020 -HIF ND C4D single 1.337 0.020 1.337 0.020 -HIF ND C1D single 1.337 0.020 1.337 0.020 -HIF C1A CHA single 1.483 0.020 1.483 0.020 -HIF C1A C2A single 1.490 0.020 1.490 0.020 -HIF CHA C4D double 1.483 0.020 1.483 0.020 -HIF HHA CHA single 1.082 0.013 0.975 0.010 -HIF C4D C3D single 1.490 0.020 1.490 0.020 -HIF CHB C1B single 1.483 0.020 1.483 0.020 -HIF C1B C2B double 1.490 0.020 1.490 0.020 -HIF C4A CHB double 1.483 0.020 1.483 0.020 -HIF HHB CHB single 1.082 0.013 0.975 0.010 -HIF C3A C4A single 1.490 0.020 1.490 0.020 -HIF CHC C1C double 1.483 0.020 1.483 0.020 -HIF C1C C2C single 1.500 0.020 1.500 0.020 -HIF C4B CHC single 1.483 0.020 1.483 0.020 -HIF HHC CHC single 1.082 0.013 0.975 0.010 -HIF C3B C4B double 1.490 0.020 1.490 0.020 -HIF CHD C1D double 1.483 0.020 1.483 0.020 -HIF C1D C2D single 1.490 0.020 1.490 0.020 -HIF C4C CHD single 1.483 0.020 1.483 0.020 -HIF HHD CHD single 1.082 0.013 0.975 0.010 -HIF C3C C4C single 1.490 0.020 1.490 0.020 -HIF CAA C2A single 1.510 0.020 1.510 0.020 -HIF C2A C3A double 1.490 0.020 1.490 0.020 -HIF CBA CAA single 1.524 0.020 1.524 0.020 -HIF HAA1 CAA single 1.089 0.010 0.989 0.005 -HIF HAA2 CAA single 1.089 0.010 0.989 0.005 -HIF CMA C3A single 1.506 0.020 1.506 0.020 -HIF HMA1 CMA single 1.089 0.010 0.989 0.005 -HIF HMA2 CMA single 1.089 0.010 0.989 0.005 -HIF HMA3 CMA single 1.089 0.010 0.989 0.005 -HIF CGA CBA single 1.510 0.020 1.510 0.020 -HIF HBA1 CBA single 1.089 0.010 0.989 0.005 -HIF HBA2 CBA single 1.089 0.010 0.989 0.005 -HIF O1A CGA deloc 1.250 0.020 1.250 0.020 -HIF O2A CGA deloc 1.250 0.020 1.250 0.020 -HIF CMB C2B single 1.506 0.020 1.506 0.020 -HIF C2B C3B single 1.490 0.020 1.490 0.020 -HIF HMB1 CMB single 1.089 0.010 0.989 0.005 -HIF HMB2 CMB single 1.089 0.010 0.989 0.005 -HIF HMB3 CMB single 1.089 0.010 0.989 0.005 -HIF CAB C3B single 1.510 0.020 1.510 0.020 -HIF CBB CAB single 1.513 0.020 1.513 0.020 -HIF HAB1 CAB single 1.089 0.010 0.989 0.005 -HIF HAB2 CAB single 1.089 0.010 0.989 0.005 -HIF HBB1 CBB single 1.089 0.010 0.989 0.005 -HIF HBB2 CBB single 1.089 0.010 0.989 0.005 -HIF HBB3 CBB single 1.089 0.010 0.989 0.005 -HIF CAC C2C single 1.524 0.020 1.524 0.020 -HIF CIF C2C single 1.524 0.020 1.524 0.020 -HIF C2C C3C single 1.500 0.020 1.500 0.020 -HIF CBC CAC single 1.513 0.020 1.513 0.020 -HIF HAC1 CAC single 1.089 0.010 0.989 0.005 -HIF HAC2 CAC single 1.089 0.010 0.989 0.005 -HIF HBC1 CBC single 1.089 0.010 0.989 0.005 -HIF HBC2 CBC single 1.089 0.010 0.989 0.005 -HIF HBC3 CBC single 1.089 0.010 0.989 0.005 -HIF HIF1 CIF single 1.089 0.010 0.989 0.005 -HIF HIF2 CIF single 1.089 0.010 0.989 0.005 -HIF HIF3 CIF single 1.089 0.010 0.989 0.005 -HIF OMC C3C double 1.285 0.020 1.285 0.020 -HIF CMD C2D single 1.506 0.020 1.506 0.020 -HIF C2D C3D double 1.490 0.020 1.490 0.020 -HIF HMD1 CMD single 1.089 0.010 0.989 0.005 -HIF HMD2 CMD single 1.089 0.010 0.989 0.005 -HIF HMD3 CMD single 1.089 0.010 0.989 0.005 -HIF C3D CAD single 1.510 0.020 1.510 0.020 -HIF CAD CBD single 1.524 0.020 1.524 0.020 -HIF HAD1 CAD single 1.089 0.010 0.989 0.005 -HIF HAD2 CAD single 1.089 0.010 0.989 0.005 -HIF CBD CGD single 1.510 0.020 1.510 0.020 -HIF HBD1 CBD single 1.089 0.010 0.989 0.005 -HIF HBD2 CBD single 1.089 0.010 0.989 0.005 -HIF O1D CGD deloc 1.250 0.020 1.250 0.020 -HIF CGD O2D deloc 1.250 0.020 1.250 0.020 +HIF FE NA SING n 2.04 0.09 2.04 0.09 +HIF FE NB SING n 2.04 0.09 2.04 0.09 +HIF FE NC SING n 2.04 0.09 2.04 0.09 +HIF FE ND SING n 2.04 0.09 2.04 0.09 +HIF NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 +HIF NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HIF NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HIF NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HIF NC C1C SINGLE n 1.316 0.0193 1.316 0.0193 +HIF NC C4C DOUBLE n 1.367 0.0100 1.367 0.0100 +HIF ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HIF ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HIF C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +HIF C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HIF CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +HIF C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +HIF C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HIF C1B C2B DOUBLE y 1.361 0.0165 1.361 0.0165 +HIF CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HIF C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +HIF C1C CHC DOUBLE n 1.400 0.0200 1.400 0.0200 +HIF C1C C2C SINGLE n 1.520 0.0109 1.520 0.0109 +HIF CHC C4B SINGLE n 1.435 0.0190 1.435 0.0190 +HIF C4B C3B DOUBLE y 1.374 0.0147 1.374 0.0147 +HIF C1D CHD DOUBLE n 1.411 0.0200 1.411 0.0200 +HIF C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HIF CHD C4C SINGLE n 1.384 0.0100 1.384 0.0100 +HIF C4C C3C SINGLE n 1.425 0.0200 1.425 0.0200 +HIF C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HIF C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HIF CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HIF C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HIF CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HIF CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HIF CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HIF C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HIF C2B C3B SINGLE y 1.361 0.0149 1.361 0.0149 +HIF C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +HIF CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +HIF C2C CAC SINGLE n 1.544 0.0103 1.544 0.0103 +HIF C2C CIF SINGLE n 1.535 0.0113 1.535 0.0113 +HIF C2C C3C SINGLE n 1.525 0.0178 1.525 0.0178 +HIF CAC CBC SINGLE n 1.515 0.0140 1.515 0.0140 +HIF C3C OMC DOUBLE n 1.215 0.0101 1.215 0.0101 +HIF C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HIF C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HIF C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HIF CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HIF CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HIF CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HIF CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HIF CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HIF CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HIF CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +HIF CHD HHD SINGLE n 1.085 0.0150 0.953 0.0193 +HIF CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HIF CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HIF CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HIF CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HIF CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0107 +HIF CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0107 +HIF CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +HIF CBB HBB2 SINGLE n 1.092 0.0100 0.975 0.0134 +HIF CBB HBB3 SINGLE n 1.092 0.0100 0.975 0.0134 +HIF CAC HAC1 SINGLE n 1.092 0.0100 0.980 0.0141 +HIF CAC HAC2 SINGLE n 1.092 0.0100 0.980 0.0141 +HIF CBC HBC1 SINGLE n 1.092 0.0100 0.976 0.0140 +HIF CBC HBC2 SINGLE n 1.092 0.0100 0.976 0.0140 +HIF CBC HBC3 SINGLE n 1.092 0.0100 0.976 0.0140 +HIF CIF HIF1 SINGLE n 1.092 0.0100 0.971 0.0172 +HIF CIF HIF2 SINGLE n 1.092 0.0100 0.971 0.0172 +HIF CIF HIF3 SINGLE n 1.092 0.0100 0.971 0.0172 +HIF CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HIF CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HIF CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HIF CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HIF CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -293,165 +378,157 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HIF O2D CGD O1D 123.000 3.000 -HIF O2D CGD CBD 118.500 3.000 -HIF O1D CGD CBD 118.500 3.000 -HIF CGD CBD HBD1 109.470 3.000 -HIF CGD CBD HBD2 109.470 3.000 -HIF CGD CBD CAD 109.470 3.000 -HIF HBD1 CBD HBD2 107.900 3.000 -HIF HBD1 CBD CAD 109.470 3.000 -HIF HBD2 CBD CAD 109.470 3.000 -HIF CBD CAD HAD1 109.470 3.000 -HIF CBD CAD HAD2 109.470 3.000 -HIF CBD CAD C3D 109.470 3.000 -HIF HAD1 CAD HAD2 107.900 3.000 -HIF HAD1 CAD C3D 109.470 3.000 -HIF HAD2 CAD C3D 109.470 3.000 -HIF CAD C3D C4D 126.000 3.000 -HIF CAD C3D C2D 126.000 3.000 -HIF C4D C3D C2D 108.000 3.000 -HIF C3D C4D CHA 117.000 3.000 -HIF C3D C4D ND 108.000 3.000 -HIF CHA C4D ND 108.000 3.000 -HIF C4D CHA HHA 120.000 3.000 -HIF C4D CHA C1A 120.000 3.000 -HIF HHA CHA C1A 120.000 3.000 -HIF C3D C2D CMD 126.000 3.000 -HIF C3D C2D C1D 108.000 3.000 -HIF CMD C2D C1D 126.000 3.000 -HIF C2D CMD HMD3 109.470 3.000 -HIF C2D CMD HMD2 109.470 3.000 -HIF C2D CMD HMD1 109.470 3.000 -HIF HMD3 CMD HMD2 109.470 3.000 -HIF HMD3 CMD HMD1 109.470 3.000 -HIF HMD2 CMD HMD1 109.470 3.000 -HIF C2D C1D ND 108.000 3.000 -HIF C2D C1D CHD 117.000 3.000 -HIF ND C1D CHD 108.000 3.000 -HIF C1D ND FE 126.000 3.000 -HIF C1D ND C4D 108.000 3.000 -HIF FE ND C4D 126.000 3.000 -HIF C1D CHD HHD 120.000 3.000 -HIF C1D CHD C4C 120.000 3.000 -HIF HHD CHD C4C 120.000 3.000 -HIF CHD C4C NC 108.000 3.000 -HIF CHD C4C C3C 117.000 3.000 -HIF NC C4C C3C 108.000 3.000 -HIF C4C NC FE 126.000 3.000 -HIF C4C NC C1C 108.000 3.000 -HIF FE NC C1C 126.000 3.000 -HIF NC FE NA 180.000 3.000 -HIF NC FE NB 90.000 3.000 -HIF NC FE ND 90.000 3.000 -HIF NA FE NB 90.000 3.000 -HIF NA FE ND 90.000 3.000 -HIF NB FE ND 180.000 3.000 -HIF C4C C3C OMC 108.000 3.000 -HIF C4C C3C C2C 126.000 3.000 -HIF OMC C3C C2C 108.000 3.000 -HIF C3C C2C CIF 109.470 3.000 -HIF C3C C2C CAC 109.470 3.000 -HIF C3C C2C C1C 109.500 3.000 -HIF CIF C2C CAC 111.000 3.000 -HIF CIF C2C C1C 109.470 3.000 -HIF CAC C2C C1C 109.470 3.000 -HIF C2C CIF HIF3 109.470 3.000 -HIF C2C CIF HIF2 109.470 3.000 -HIF C2C CIF HIF1 109.470 3.000 -HIF HIF3 CIF HIF2 109.470 3.000 -HIF HIF3 CIF HIF1 109.470 3.000 -HIF HIF2 CIF HIF1 109.470 3.000 -HIF C2C CAC HAC1 109.470 3.000 -HIF C2C CAC HAC2 109.470 3.000 -HIF C2C CAC CBC 111.000 3.000 -HIF HAC1 CAC HAC2 107.900 3.000 -HIF HAC1 CAC CBC 109.470 3.000 -HIF HAC2 CAC CBC 109.470 3.000 -HIF CAC CBC HBC3 109.470 3.000 -HIF CAC CBC HBC2 109.470 3.000 -HIF CAC CBC HBC1 109.470 3.000 -HIF HBC3 CBC HBC2 109.470 3.000 -HIF HBC3 CBC HBC1 109.470 3.000 -HIF HBC2 CBC HBC1 109.470 3.000 -HIF C2C C1C CHC 108.000 3.000 -HIF C2C C1C NC 108.000 3.000 -HIF CHC C1C NC 108.000 3.000 -HIF C1C CHC HHC 120.000 3.000 -HIF C1C CHC C4B 120.000 3.000 -HIF HHC CHC C4B 120.000 3.000 -HIF CHC C4B NB 108.000 3.000 -HIF CHC C4B C3B 117.000 3.000 -HIF NB C4B C3B 108.000 3.000 -HIF C4B NB FE 126.000 3.000 -HIF C4B NB C1B 108.000 3.000 -HIF FE NB C1B 126.000 3.000 -HIF C4B C3B CAB 126.000 3.000 -HIF C4B C3B C2B 108.000 3.000 -HIF CAB C3B C2B 126.000 3.000 -HIF C3B CAB HAB1 109.470 3.000 -HIF C3B CAB HAB2 109.470 3.000 -HIF C3B CAB CBB 109.470 3.000 -HIF HAB1 CAB HAB2 107.900 3.000 -HIF HAB1 CAB CBB 109.470 3.000 -HIF HAB2 CAB CBB 109.470 3.000 -HIF CAB CBB HBB3 109.470 3.000 -HIF CAB CBB HBB2 109.470 3.000 -HIF CAB CBB HBB1 109.470 3.000 -HIF HBB3 CBB HBB2 109.470 3.000 -HIF HBB3 CBB HBB1 109.470 3.000 -HIF HBB2 CBB HBB1 109.470 3.000 -HIF C3B C2B CMB 126.000 3.000 -HIF C3B C2B C1B 108.000 3.000 -HIF CMB C2B C1B 126.000 3.000 -HIF C2B CMB HMB3 109.470 3.000 -HIF C2B CMB HMB2 109.470 3.000 -HIF C2B CMB HMB1 109.470 3.000 -HIF HMB3 CMB HMB2 109.470 3.000 -HIF HMB3 CMB HMB1 109.470 3.000 -HIF HMB2 CMB HMB1 109.470 3.000 -HIF C2B C1B CHB 117.000 3.000 -HIF C2B C1B NB 108.000 3.000 -HIF CHB C1B NB 108.000 3.000 -HIF C1B CHB HHB 120.000 3.000 -HIF C1B CHB C4A 120.000 3.000 -HIF HHB CHB C4A 120.000 3.000 -HIF CHB C4A NA 108.000 3.000 -HIF CHB C4A C3A 117.000 3.000 -HIF NA C4A C3A 108.000 3.000 -HIF C4A NA FE 126.000 3.000 -HIF C4A NA C1A 108.000 3.000 -HIF FE NA C1A 126.000 3.000 -HIF C4A C3A CMA 126.000 3.000 -HIF C4A C3A C2A 108.000 3.000 -HIF CMA C3A C2A 126.000 3.000 -HIF C3A CMA HMA3 109.470 3.000 -HIF C3A CMA HMA2 109.470 3.000 -HIF C3A CMA HMA1 109.470 3.000 -HIF HMA3 CMA HMA2 109.470 3.000 -HIF HMA3 CMA HMA1 109.470 3.000 -HIF HMA2 CMA HMA1 109.470 3.000 -HIF C3A C2A C1A 108.000 3.000 -HIF C3A C2A CAA 126.000 3.000 -HIF C1A C2A CAA 126.000 3.000 -HIF C2A C1A NA 108.000 3.000 -HIF C2A C1A CHA 117.000 3.000 -HIF NA C1A CHA 108.000 3.000 -HIF C2A CAA HAA1 109.470 3.000 -HIF C2A CAA HAA2 109.470 3.000 -HIF C2A CAA CBA 109.470 3.000 -HIF HAA1 CAA HAA2 107.900 3.000 -HIF HAA1 CAA CBA 109.470 3.000 -HIF HAA2 CAA CBA 109.470 3.000 -HIF CAA CBA HBA1 109.470 3.000 -HIF CAA CBA HBA2 109.470 3.000 -HIF CAA CBA CGA 109.470 3.000 -HIF HBA1 CBA HBA2 107.900 3.000 -HIF HBA1 CBA CGA 109.470 3.000 -HIF HBA2 CBA CGA 109.470 3.000 -HIF CBA CGA O1A 118.500 3.000 -HIF CBA CGA O2A 118.500 3.000 -HIF O1A CGA O2A 123.000 3.000 +HIF C1A NA C4A 105.249 3.00 +HIF C1B NB C4B 105.249 3.00 +HIF C1C NC C4C 106.295 3.00 +HIF C4D ND C1D 105.249 3.00 +HIF NA C1A CHA 122.751 3.00 +HIF NA C1A C2A 108.743 1.50 +HIF CHA C1A C2A 128.506 3.00 +HIF C1A CHA C4D 124.237 3.00 +HIF C1A CHA HHA 117.882 3.00 +HIF C4D CHA HHA 117.882 3.00 +HIF ND C4D CHA 122.751 3.00 +HIF ND C4D C3D 108.743 1.50 +HIF CHA C4D C3D 128.506 3.00 +HIF NB C1B CHB 122.751 3.00 +HIF NB C1B C2B 108.743 1.50 +HIF CHB C1B C2B 128.506 3.00 +HIF C1B CHB C4A 124.237 3.00 +HIF C1B CHB HHB 117.882 3.00 +HIF C4A CHB HHB 117.882 3.00 +HIF NA C4A CHB 122.751 3.00 +HIF NA C4A C3A 108.743 1.50 +HIF CHB C4A C3A 128.506 3.00 +HIF NC C1C CHC 123.805 1.50 +HIF NC C1C C2C 112.653 1.50 +HIF CHC C1C C2C 123.542 3.00 +HIF C1C CHC C4B 126.159 3.00 +HIF C1C CHC HHC 116.964 1.50 +HIF C4B CHC HHC 116.878 3.00 +HIF NB C4B CHC 122.751 3.00 +HIF NB C4B C3B 108.743 1.50 +HIF CHC C4B C3B 128.506 3.00 +HIF ND C1D CHD 122.751 3.00 +HIF ND C1D C2D 108.743 1.50 +HIF CHD C1D C2D 128.506 3.00 +HIF C1D CHD C4C 128.448 1.50 +HIF C1D CHD HHD 116.610 3.00 +HIF C4C CHD HHD 114.942 3.00 +HIF NC C4C CHD 127.878 1.83 +HIF NC C4C C3C 110.526 1.50 +HIF CHD C4C C3C 121.595 1.50 +HIF C1A C2A CAA 125.377 3.00 +HIF C1A C2A C3A 108.632 3.00 +HIF CAA C2A C3A 125.990 1.50 +HIF C2A CAA CBA 113.932 3.00 +HIF C2A CAA HAA1 109.001 1.50 +HIF C2A CAA HAA2 109.001 1.50 +HIF CBA CAA HAA1 108.631 1.50 +HIF CBA CAA HAA2 108.631 1.50 +HIF HAA1 CAA HAA2 107.419 2.31 +HIF C4A C3A C2A 108.632 3.00 +HIF C4A C3A CMA 126.624 1.50 +HIF C2A C3A CMA 124.744 3.00 +HIF C3A CMA HMA1 109.572 1.50 +HIF C3A CMA HMA2 109.572 1.50 +HIF C3A CMA HMA3 109.572 1.50 +HIF HMA1 CMA HMA2 109.322 1.87 +HIF HMA1 CMA HMA3 109.322 1.87 +HIF HMA2 CMA HMA3 109.322 1.87 +HIF CAA CBA CGA 114.716 3.00 +HIF CAA CBA HBA1 108.790 1.50 +HIF CAA CBA HBA2 108.790 1.50 +HIF CGA CBA HBA1 108.586 1.50 +HIF CGA CBA HBA2 108.586 1.50 +HIF HBA1 CBA HBA2 107.505 1.50 +HIF CBA CGA O1A 117.968 3.00 +HIF CBA CGA O2A 117.968 3.00 +HIF O1A CGA O2A 124.063 1.82 +HIF C1B C2B CMB 126.624 1.50 +HIF C1B C2B C3B 108.632 3.00 +HIF CMB C2B C3B 124.744 3.00 +HIF C2B CMB HMB1 109.572 1.50 +HIF C2B CMB HMB2 109.572 1.50 +HIF C2B CMB HMB3 109.572 1.50 +HIF HMB1 CMB HMB2 109.322 1.87 +HIF HMB1 CMB HMB3 109.322 1.87 +HIF HMB2 CMB HMB3 109.322 1.87 +HIF C4B C3B C2B 108.632 3.00 +HIF C4B C3B CAB 125.476 3.00 +HIF C2B C3B CAB 125.891 1.50 +HIF C3B CAB CBB 112.705 1.50 +HIF C3B CAB HAB1 109.068 1.50 +HIF C3B CAB HAB2 109.068 1.50 +HIF CBB CAB HAB1 108.996 1.50 +HIF CBB CAB HAB2 108.996 1.50 +HIF HAB1 CAB HAB2 107.849 1.50 +HIF CAB CBB HBB1 109.532 1.50 +HIF CAB CBB HBB2 109.532 1.50 +HIF CAB CBB HBB3 109.532 1.50 +HIF HBB1 CBB HBB2 109.323 2.47 +HIF HBB1 CBB HBB3 109.323 2.47 +HIF HBB2 CBB HBB3 109.323 2.47 +HIF C1C C2C CAC 111.549 3.00 +HIF C1C C2C CIF 112.221 2.04 +HIF C1C C2C C3C 102.847 3.00 +HIF CAC C2C CIF 110.351 1.50 +HIF CAC C2C C3C 110.007 1.50 +HIF CIF C2C C3C 110.148 2.99 +HIF C2C CAC CBC 114.216 2.02 +HIF C2C CAC HAC1 108.630 1.50 +HIF C2C CAC HAC2 108.630 1.50 +HIF CBC CAC HAC1 108.482 1.50 +HIF CBC CAC HAC2 108.482 1.50 +HIF HAC1 CAC HAC2 107.379 1.50 +HIF CAC CBC HBC1 109.575 1.50 +HIF CAC CBC HBC2 109.575 1.50 +HIF CAC CBC HBC3 109.575 1.50 +HIF HBC1 CBC HBC2 109.357 2.19 +HIF HBC1 CBC HBC3 109.357 2.19 +HIF HBC2 CBC HBC3 109.357 2.19 +HIF C2C CIF HIF1 109.469 1.50 +HIF C2C CIF HIF2 109.469 1.50 +HIF C2C CIF HIF3 109.469 1.50 +HIF HIF1 CIF HIF2 109.332 1.58 +HIF HIF1 CIF HIF3 109.332 1.58 +HIF HIF2 CIF HIF3 109.332 1.58 +HIF C4C C3C C2C 109.148 3.00 +HIF C4C C3C OMC 126.517 1.50 +HIF C2C C3C OMC 124.335 1.91 +HIF C1D C2D CMD 126.624 1.50 +HIF C1D C2D C3D 108.632 3.00 +HIF CMD C2D C3D 124.744 3.00 +HIF C2D CMD HMD1 109.572 1.50 +HIF C2D CMD HMD2 109.572 1.50 +HIF C2D CMD HMD3 109.572 1.50 +HIF HMD1 CMD HMD2 109.322 1.87 +HIF HMD1 CMD HMD3 109.322 1.87 +HIF HMD2 CMD HMD3 109.322 1.87 +HIF C4D C3D C2D 108.632 3.00 +HIF C4D C3D CAD 125.377 3.00 +HIF C2D C3D CAD 125.990 1.50 +HIF C3D CAD CBD 113.932 3.00 +HIF C3D CAD HAD1 109.001 1.50 +HIF C3D CAD HAD2 109.001 1.50 +HIF CBD CAD HAD1 108.631 1.50 +HIF CBD CAD HAD2 108.631 1.50 +HIF HAD1 CAD HAD2 107.419 2.31 +HIF CAD CBD CGD 114.716 3.00 +HIF CAD CBD HBD1 108.790 1.50 +HIF CAD CBD HBD2 108.790 1.50 +HIF CGD CBD HBD1 108.586 1.50 +HIF CGD CBD HBD2 108.586 1.50 +HIF HBD1 CBD HBD2 107.505 1.50 +HIF CBD CGD O1D 117.968 3.00 +HIF CBD CGD O2D 117.968 3.00 +HIF O1D CGD O2D 124.063 1.82 +HIF ND FE NC 90.0 5.0 +HIF ND FE NA 90.0 5.0 +HIF ND FE NB 180.0 5.0 +HIF NC FE NA 180.0 5.0 +HIF NC FE NB 90.0 5.0 +HIF NA FE NB 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -463,52 +540,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HIF var_1 O2D CGD CBD CAD 1.798 20.000 3 -HIF var_2 CGD CBD CAD C3D -178.521 20.000 3 -HIF var_3 CBD CAD C3D C2D 98.171 20.000 2 -HIF CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -HIF var_4 C3D C4D CHA C1A 180.000 20.000 1 -HIF CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -HIF var_5 C3D C2D CMD HMD1 -2.358 20.000 1 -HIF CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -HIF CONST_4 C2D C1D ND FE 180.000 0.000 0 -HIF CONST_5 C1D ND C4D C3D 0.000 0.000 0 -HIF var_6 C2D C1D CHD C4C 180.000 20.000 1 -HIF var_7 C1D CHD C4C C3C 180.000 20.000 1 -HIF CONST_6 CHD C4C NC FE 0.000 0.000 0 -HIF CONST_7 C4C NC C1C C2C 0.000 0.000 0 -HIF var_8 C1C NC FE NB 0.000 20.000 1 -HIF var_9 C4A NA FE NB 0.000 20.000 1 -HIF var_10 C4B NB FE NC 0.000 20.000 1 -HIF var_11 C1D ND FE NC 0.000 20.000 1 -HIF CONST_8 CHD C4C C3C C2C 150.000 0.000 0 -HIF CONST_9 C4C C3C C2C C1C 30.000 0.000 0 -HIF var_12 C3C C2C CIF HIF1 64.463 20.000 1 -HIF var_13 C3C C2C CAC CBC 68.882 20.000 1 -HIF var_14 C2C CAC CBC HBC1 -179.966 20.000 3 -HIF CONST_10 C3C C2C C1C CHC 180.000 0.000 0 -HIF var_15 C2C C1C CHC C4B 180.000 20.000 1 -HIF var_16 C1C CHC C4B C3B 180.000 20.000 1 -HIF CONST_11 CHC C4B NB FE 0.000 0.000 0 -HIF CONST_12 C4B NB C1B C2B 0.000 0.000 0 -HIF CONST_13 CHC C4B C3B C2B 180.000 0.000 0 -HIF var_17 C4B C3B CAB CBB 119.656 20.000 2 -HIF var_18 C3B CAB CBB HBB1 -179.922 20.000 3 -HIF CONST_14 C4B C3B C2B C1B 0.000 0.000 0 -HIF var_19 C3B C2B CMB HMB1 1.607 20.000 1 -HIF CONST_15 C3B C2B C1B CHB 180.000 0.000 0 -HIF var_20 C2B C1B CHB C4A 180.000 20.000 1 -HIF var_21 C1B CHB C4A C3A 180.000 20.000 1 -HIF CONST_16 CHB C4A NA FE 0.000 0.000 0 -HIF CONST_17 C4A NA C1A C2A 0.000 0.000 0 -HIF CONST_18 CHB C4A C3A C2A 180.000 0.000 0 -HIF var_22 C4A C3A CMA HMA1 179.987 20.000 1 -HIF CONST_19 C4A C3A C2A CAA 180.000 0.000 0 -HIF CONST_20 C3A C2A C1A NA 0.000 0.000 0 -HIF var_23 C2A C1A CHA C4D 180.000 20.000 1 -HIF var_24 C3A C2A CAA CBA -103.276 20.000 2 -HIF var_25 C2A CAA CBA CGA -174.793 20.000 3 -HIF var_26 CAA CBA CGA O2A 125.673 20.000 3 +HIF const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HIF const_49 C3A C4A NA C1A 0.000 0.0 1 +HIF sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 +HIF sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 +HIF sp2_sp3_5 CHC C1C C2C CAC -60.000 20.0 6 +HIF sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 +HIF sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 +HIF const_25 C2B C3B C4B NB 0.000 0.0 1 +HIF const_28 CAB C3B C4B CHC 0.000 0.0 1 +HIF sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +HIF sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 +HIF const_45 ND C1D C2D C3D 0.000 0.0 1 +HIF const_48 CHD C1D C2D CMD 0.000 0.0 1 +HIF sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 +HIF sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 +HIF sp2_sp2_31 C2C C3C C4C NC 0.000 5.0 1 +HIF sp2_sp2_34 OMC C3C C4C CHD 0.000 5.0 1 +HIF sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 +HIF const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HIF const_10 CAA C2A C3A CMA 0.000 0.0 1 +HIF sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HIF sp2_sp3_19 C4A C3A CMA HMA1 150.000 20.0 6 +HIF const_51 C3B C4B NB C1B 0.000 0.0 1 +HIF const_15 C2B C1B NB C4B 0.000 0.0 1 +HIF sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +HIF sp2_sp3_31 C1B C2B CMB HMB1 150.000 20.0 6 +HIF const_21 C1B C2B C3B C4B 0.000 0.0 1 +HIF const_24 CMB C2B C3B CAB 0.000 0.0 1 +HIF sp2_sp3_38 C4B C3B CAB CBB -90.000 20.0 6 +HIF sp3_sp3_10 C3B CAB CBB HBB1 180.000 10.0 3 +HIF sp3_sp3_22 CIF C2C CAC CBC 60.000 10.0 3 +HIF sp3_sp3_31 CAC C2C CIF HIF1 60.000 10.0 3 +HIF sp2_sp3_11 OMC C3C C2C CAC -60.000 20.0 6 +HIF sp2_sp2_29 C2C C1C NC C4C 0.000 5.0 1 +HIF sp2_sp2_53 C3C C4C NC C1C 0.000 5.0 1 +HIF sp3_sp3_37 C2C CAC CBC HBC1 180.000 10.0 3 +HIF sp2_sp3_43 C1D C2D CMD HMD1 150.000 20.0 6 +HIF const_41 C1D C2D C3D C4D 0.000 0.0 1 +HIF const_44 CMD C2D C3D CAD 0.000 0.0 1 +HIF sp2_sp3_50 C4D C3D CAD CBD -90.000 20.0 6 +HIF sp3_sp3_46 C3D CAD CBD CGD 180.000 10.0 3 +HIF sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 +HIF const_55 C2D C1D ND C4D 0.000 0.0 1 +HIF const_35 C3D C4D ND C1D 0.000 0.0 1 +HIF const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HIF const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HIF sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HIF sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HIF sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HIF sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HIF const_37 C2D C3D C4D ND 0.000 0.0 1 +HIF const_40 CAD C3D C4D CHA 0.000 0.0 1 +HIF const_17 NB C1B C2B C3B 0.000 0.0 1 +HIF const_20 CHB C1B C2B CMB 0.000 0.0 1 +HIF sp2_sp2_65 C2B C1B CHB C4A 180.000 5.0 2 +HIF sp2_sp2_68 NB C1B CHB HHB 180.000 5.0 2 +HIF sp2_sp2_69 C3A C4A CHB C1B 180.000 5.0 2 +HIF sp2_sp2_72 NA C4A CHB HHB 180.000 5.0 2 +HIF const_11 C2A C3A C4A NA 0.000 0.0 1 +HIF const_14 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -518,82 +609,116 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HIF chir_01 C2C C1C CAC CIF negativ -HIF chir_02 FE NC NA NB cross2 +HIF chir_1 C2C C3C C1C CAC positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HIF plan-1 NA 0.020 -HIF plan-1 FE 0.020 -HIF plan-1 C1A 0.020 -HIF plan-1 C4A 0.020 -HIF plan-1 C2A 0.020 -HIF plan-1 C3A 0.020 -HIF plan-1 CHA 0.020 -HIF plan-1 CHB 0.020 -HIF plan-1 CAA 0.020 -HIF plan-1 CMA 0.020 -HIF plan-1 HHA 0.020 -HIF plan-1 HHB 0.020 -HIF plan-2 NB 0.020 -HIF plan-2 FE 0.020 -HIF plan-2 C1B 0.020 -HIF plan-2 C4B 0.020 -HIF plan-2 C2B 0.020 -HIF plan-2 C3B 0.020 -HIF plan-2 CHB 0.020 -HIF plan-2 CHC 0.020 -HIF plan-2 CMB 0.020 -HIF plan-2 CAB 0.020 -HIF plan-2 HHB 0.020 -HIF plan-2 HHC 0.020 -HIF plan-3 NC 0.020 -HIF plan-3 FE 0.020 -HIF plan-3 C1C 0.020 -HIF plan-3 C4C 0.020 -HIF plan-3 C2C 0.020 -HIF plan-3 C3C 0.020 -HIF plan-3 CHC 0.020 -HIF plan-3 CHD 0.020 -HIF plan-3 OMC 0.020 -HIF plan-3 HHC 0.020 -HIF plan-3 HHD 0.020 -HIF plan-4 ND 0.020 -HIF plan-4 FE 0.020 -HIF plan-4 C4D 0.020 -HIF plan-4 C1D 0.020 -HIF plan-4 C2D 0.020 -HIF plan-4 C3D 0.020 -HIF plan-4 CHA 0.020 -HIF plan-4 CHD 0.020 -HIF plan-4 CMD 0.020 -HIF plan-4 CAD 0.020 -HIF plan-4 HHA 0.020 -HIF plan-4 HHD 0.020 -HIF plan-5 CHA 0.020 -HIF plan-5 C1A 0.020 -HIF plan-5 C4D 0.020 -HIF plan-5 HHA 0.020 -HIF plan-6 CHB 0.020 -HIF plan-6 C1B 0.020 -HIF plan-6 C4A 0.020 -HIF plan-6 HHB 0.020 -HIF plan-7 CHC 0.020 -HIF plan-7 C1C 0.020 -HIF plan-7 C4B 0.020 -HIF plan-7 HHC 0.020 -HIF plan-8 CHD 0.020 -HIF plan-8 C1D 0.020 -HIF plan-8 C4C 0.020 -HIF plan-8 HHD 0.020 -HIF plan-9 CGA 0.020 -HIF plan-9 CBA 0.020 -HIF plan-9 O1A 0.020 -HIF plan-9 O2A 0.020 -HIF plan-10 CGD 0.020 -HIF plan-10 CBD 0.020 -HIF plan-10 O1D 0.020 -HIF plan-10 O2D 0.020 +HIF plan-1 C1A 0.020 +HIF plan-1 C2A 0.020 +HIF plan-1 C3A 0.020 +HIF plan-1 C4A 0.020 +HIF plan-1 CAA 0.020 +HIF plan-1 CHA 0.020 +HIF plan-1 CHB 0.020 +HIF plan-1 CMA 0.020 +HIF plan-1 NA 0.020 +HIF plan-2 C1B 0.020 +HIF plan-2 C2B 0.020 +HIF plan-2 C3B 0.020 +HIF plan-2 C4B 0.020 +HIF plan-2 CAB 0.020 +HIF plan-2 CHB 0.020 +HIF plan-2 CHC 0.020 +HIF plan-2 CMB 0.020 +HIF plan-2 NB 0.020 +HIF plan-3 C1D 0.020 +HIF plan-3 C2D 0.020 +HIF plan-3 C3D 0.020 +HIF plan-3 C4D 0.020 +HIF plan-3 CAD 0.020 +HIF plan-3 CHA 0.020 +HIF plan-3 CHD 0.020 +HIF plan-3 CMD 0.020 +HIF plan-3 ND 0.020 +HIF plan-4 C1A 0.020 +HIF plan-4 C4D 0.020 +HIF plan-4 CHA 0.020 +HIF plan-4 HHA 0.020 +HIF plan-5 C1B 0.020 +HIF plan-5 C4A 0.020 +HIF plan-5 CHB 0.020 +HIF plan-5 HHB 0.020 +HIF plan-6 C1C 0.020 +HIF plan-6 C2C 0.020 +HIF plan-6 CHC 0.020 +HIF plan-6 NC 0.020 +HIF plan-7 C1C 0.020 +HIF plan-7 C4B 0.020 +HIF plan-7 CHC 0.020 +HIF plan-7 HHC 0.020 +HIF plan-8 C1D 0.020 +HIF plan-8 C4C 0.020 +HIF plan-8 CHD 0.020 +HIF plan-8 HHD 0.020 +HIF plan-9 C3C 0.020 +HIF plan-9 C4C 0.020 +HIF plan-9 CHD 0.020 +HIF plan-9 NC 0.020 +HIF plan-10 CBA 0.020 +HIF plan-10 CGA 0.020 +HIF plan-10 O1A 0.020 +HIF plan-10 O2A 0.020 +HIF plan-11 C2C 0.020 +HIF plan-11 C3C 0.020 +HIF plan-11 C4C 0.020 +HIF plan-11 OMC 0.020 +HIF plan-12 CBD 0.020 +HIF plan-12 CGD 0.020 +HIF plan-12 O1D 0.020 +HIF plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HIF ring-1 NA YES +HIF ring-1 C1A YES +HIF ring-1 C4A YES +HIF ring-1 C2A YES +HIF ring-1 C3A YES +HIF ring-2 NC NO +HIF ring-2 C1C NO +HIF ring-2 C4C NO +HIF ring-2 C2C NO +HIF ring-2 C3C NO +HIF ring-3 NB YES +HIF ring-3 C1B YES +HIF ring-3 C4B YES +HIF ring-3 C2B YES +HIF ring-3 C3B YES +HIF ring-4 ND YES +HIF ring-4 C4D YES +HIF ring-4 C1D YES +HIF ring-4 C2D YES +HIF ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HIF acedrg 290 "dictionary generator" +HIF acedrg_database 12 "data source" +HIF rdkit 2019.09.1 "Chemoinformatics tool" +HIF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HIF servalcat 0.4.62 'optimization tool' diff --git a/h/HIR.cif b/h/HIR.cif new file mode 100644 index 0000000000..b7b22ca0a7 --- /dev/null +++ b/h/HIR.cif @@ -0,0 +1,621 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HIR HIR "methyliridium(III) mesoporphyrin" NON-POLYMER 74 44 . + +data_comp_HIR + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HIR IR IR IR IR 4.00 33.494 -52.242 7.726 +HIR NB NB N NRD5 0 32.903 -51.594 5.891 +HIR ND ND N NRD5 0 34.089 -52.876 9.565 +HIR OH OH O O 0 30.577 -54.109 8.005 +HIR CH3 CH3 C C -2 31.762 -53.343 7.905 +HIR C1A C1A C CR5 0 32.773 -50.167 9.823 +HIR C1B C1B C CR5 0 31.957 -50.662 5.619 +HIR C1C C1C C CR5 0 34.698 -54.017 5.563 +HIR C1D C1D C CR5 0 34.553 -54.109 9.897 +HIR C2A C2A C CR5 0 32.061 -48.995 9.991 +HIR C2B C2B C CR5 0 31.812 -50.515 4.241 +HIR C2C C2C C CR5 0 35.297 -55.258 5.366 +HIR C2D C2D C CR5 0 34.794 -54.157 11.250 +HIR C3A C3A C CR5 0 31.405 -48.750 8.818 +HIR C3B C3B C CR5 0 32.724 -51.406 3.618 +HIR C3C C3C C CR5 0 35.448 -55.870 6.628 +HIR C3D C3D C CR5 0 34.449 -52.940 11.766 +HIR C4A C4A C CR5 0 31.706 -49.779 7.959 +HIR C4B C4B C CR5 0 33.361 -52.064 4.667 +HIR C4C C4C C CR5 0 34.850 -54.996 7.535 +HIR C4D C4D C CR5 0 34.037 -52.151 10.711 +HIR CAA CAA C CH2 0 32.017 -48.151 11.239 +HIR CAB CAB C C1 0 32.950 -51.702 2.179 +HIR CAC CAC C C1 0 36.018 -57.226 6.833 +HIR CAD CAD C CH2 0 34.521 -52.517 13.211 +HIR CBA CBA C CH2 0 30.921 -48.557 12.220 +HIR CBB CBB C C2 0 32.812 -50.982 1.088 +HIR CBC CBC C C2 0 35.713 -58.171 7.688 +HIR CBD CBD C CH2 0 35.818 -51.816 13.604 +HIR CGA CGA C C 0 30.860 -47.711 13.489 +HIR CGD CGD C C 0 35.958 -51.538 15.098 +HIR CHA CHA C C1 0 33.570 -50.834 10.760 +HIR CHB CHB C C1 0 31.302 -49.947 6.628 +HIR CHC CHC C C1 0 34.346 -53.073 4.591 +HIR CHD CHD C C1 0 34.768 -55.110 8.941 +HIR CMA CMA C CH3 0 30.516 -47.565 8.535 +HIR CMB CMB C CH3 0 30.868 -49.573 3.543 +HIR CMC CMC C CH3 0 35.742 -55.856 4.058 +HIR CMD CMD C CH3 0 35.318 -55.333 12.035 +HIR NA NA N NRD5 -1 32.560 -50.644 8.570 +HIR NC NC N NRD5 -1 34.420 -53.844 6.882 +HIR O1A O1A O O 0 30.274 -46.610 13.431 +HIR O1D O1D O OC -1 35.364 -50.544 15.566 +HIR O2A O2A O OC -1 31.399 -48.163 14.522 +HIR O2D O2D O O 0 36.660 -52.317 15.777 +HIR H2 H2 H H 0 31.891 -47.208 10.999 +HIR H3 H3 H H 0 32.884 -48.203 11.699 +HIR H4 H4 H H 0 33.342 -52.542 1.998 +HIR H5 H5 H H 0 36.652 -57.507 6.193 +HIR H6 H6 H H 0 34.399 -53.299 13.792 +HIR H7 H7 H H 0 33.771 -51.913 13.408 +HIR H8 H8 H H 0 31.059 -49.498 12.477 +HIR H9 H9 H H 0 30.051 -48.500 11.764 +HIR H10 H10 H H 0 33.028 -51.356 0.250 +HIR H11 H11 H H 0 32.486 -50.099 1.138 +HIR H12 H12 H H 0 36.177 -58.992 7.665 +HIR H13 H13 H H 0 35.040 -58.029 8.333 +HIR H14 H14 H H 0 35.876 -50.960 13.119 +HIR H15 H15 H H 0 36.579 -52.371 13.315 +HIR H16 H16 H H 0 33.732 -50.375 11.571 +HIR H17 H17 H H 0 30.568 -49.419 6.351 +HIR H18 H18 H H 0 34.722 -53.200 3.732 +HIR H19 H19 H H 0 34.981 -55.963 9.286 +HIR H20 H20 H H 0 30.016 -47.327 9.331 +HIR H21 H21 H H 0 29.888 -47.780 7.828 +HIR H22 H22 H H 0 31.061 -46.809 8.261 +HIR H23 H23 H H 0 30.060 -49.463 4.068 +HIR H24 H24 H H 0 30.628 -49.932 2.674 +HIR H25 H25 H H 0 31.297 -48.710 3.427 +HIR H26 H26 H H 0 36.586 -56.321 4.176 +HIR H27 H27 H H 0 35.864 -55.159 3.395 +HIR H28 H28 H H 0 35.072 -56.483 3.743 +HIR H29 H29 H H 0 35.880 -55.024 12.763 +HIR H30 H30 H H 0 35.846 -55.908 11.459 +HIR H31 H31 H H 0 34.573 -55.839 12.398 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HIR NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HIR ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HIR OH O(C) +HIR CH3 C(O) +HIR C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HIR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HIR C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIR C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIR C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIR C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HIR C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HIR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HIR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HIR C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HIR CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HIR CAB C(C[5a]C[5a]2)(CHH)(H) +HIR CAC C(C[5a]C[5a]2)(CHH)(H) +HIR CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HIR CBA C(CC[5a]HH)(COO)(H)2 +HIR CBB C(CC[5a]H)(H)2 +HIR CBC C(CC[5a]H)(H)2 +HIR CBD C(CC[5a]HH)(COO)(H)2 +HIR CGA C(CCHH)(O)2 +HIR CGD C(CCHH)(O)2 +HIR CHA C(C[5a]C[5a]N[5a])2(H) +HIR CHB C(C[5a]C[5a]N[5a])2(H) +HIR CHC C(C[5a]C[5a]N[5a])2(H) +HIR CHD C(C[5a]C[5a]N[5a])2(H) +HIR CMA C(C[5a]C[5a]2)(H)3 +HIR CMB C(C[5a]C[5a]2)(H)3 +HIR CMC C(C[5a]C[5a]2)(H)3 +HIR CMD C(C[5a]C[5a]2)(H)3 +HIR NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HIR NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HIR O1A O(CCO) +HIR O1D O(CCO) +HIR O2A O(CCO) +HIR O2D O(CCO) +HIR H2 H(CC[5a]CH) +HIR H3 H(CC[5a]CH) +HIR H4 H(CC[5a]C) +HIR H5 H(CC[5a]C) +HIR H6 H(CC[5a]CH) +HIR H7 H(CC[5a]CH) +HIR H8 H(CCCH) +HIR H9 H(CCCH) +HIR H10 H(CCH) +HIR H11 H(CCH) +HIR H12 H(CCH) +HIR H13 H(CCH) +HIR H14 H(CCCH) +HIR H15 H(CCCH) +HIR H16 H(CC[5a]2) +HIR H17 H(CC[5a]2) +HIR H18 H(CC[5a]2) +HIR H19 H(CC[5a]2) +HIR H20 H(CC[5a]HH) +HIR H21 H(CC[5a]HH) +HIR H22 H(CC[5a]HH) +HIR H23 H(CC[5a]HH) +HIR H24 H(CC[5a]HH) +HIR H25 H(CC[5a]HH) +HIR H26 H(CC[5a]HH) +HIR H27 H(CC[5a]HH) +HIR H28 H(CC[5a]HH) +HIR H29 H(CC[5a]HH) +HIR H30 H(CC[5a]HH) +HIR H31 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HIR NB IR SING n 2.03 0.01 2.03 0.01 +HIR NC IR SING n 2.03 0.01 2.03 0.01 +HIR IR CH3 SING n 2.06 0.03 2.06 0.03 +HIR IR NA SING n 2.03 0.01 2.03 0.01 +HIR IR ND SING n 2.03 0.01 2.03 0.01 +HIR CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HIR C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HIR C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HIR C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HIR C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HIR C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HIR C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HIR C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +HIR C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +HIR NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +HIR C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HIR C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HIR C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +HIR NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HIR C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +HIR C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HIR C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HIR C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HIR CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HIR C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +HIR C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +HIR C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HIR C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +HIR OH CH3 DOUBLE n 1.414 0.0200 1.414 0.0200 +HIR C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HIR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HIR C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +HIR C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +HIR ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +HIR ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HIR C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HIR C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +HIR C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +HIR C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HIR C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HIR C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HIR C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HIR C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HIR CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HIR C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HIR CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HIR CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HIR CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HIR CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HIR CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HIR CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +HIR CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +HIR CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 +HIR CAA H3 SINGLE n 1.092 0.0100 0.983 0.0149 +HIR CAB H4 SINGLE n 1.085 0.0150 0.945 0.0100 +HIR CAC H5 SINGLE n 1.085 0.0150 0.945 0.0100 +HIR CAD H6 SINGLE n 1.092 0.0100 0.983 0.0149 +HIR CAD H7 SINGLE n 1.092 0.0100 0.983 0.0149 +HIR CBA H8 SINGLE n 1.092 0.0100 0.985 0.0125 +HIR CBA H9 SINGLE n 1.092 0.0100 0.985 0.0125 +HIR CBB H10 SINGLE n 1.085 0.0150 0.943 0.0100 +HIR CBB H11 SINGLE n 1.085 0.0150 0.943 0.0100 +HIR CBC H12 SINGLE n 1.085 0.0150 0.943 0.0100 +HIR CBC H13 SINGLE n 1.085 0.0150 0.943 0.0100 +HIR CBD H14 SINGLE n 1.092 0.0100 0.985 0.0125 +HIR CBD H15 SINGLE n 1.092 0.0100 0.985 0.0125 +HIR CHA H16 SINGLE n 1.085 0.0150 0.948 0.0107 +HIR CHB H17 SINGLE n 1.085 0.0150 0.948 0.0107 +HIR CHC H18 SINGLE n 1.085 0.0150 0.948 0.0107 +HIR CHD H19 SINGLE n 1.085 0.0150 0.948 0.0107 +HIR CMA H20 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMA H21 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMA H22 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMB H24 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMB H25 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMC H27 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMC H28 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMD H29 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMD H30 SINGLE n 1.092 0.0100 0.971 0.0135 +HIR CMD H31 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HIR IR CH3 OH 180.00 5.0 +HIR C4B NB C1B 105.796 3.00 +HIR C1D ND C4D 105.249 3.00 +HIR NA C1A C2A 108.743 1.50 +HIR NA C1A CHA 122.751 3.00 +HIR C2A C1A CHA 128.506 3.00 +HIR C2B C1B NB 109.291 1.50 +HIR C2B C1B CHB 128.232 3.00 +HIR NB C1B CHB 122.477 3.00 +HIR CHC C1C C2C 128.232 3.00 +HIR CHC C1C NC 122.477 3.00 +HIR C2C C1C NC 109.291 1.50 +HIR CHD C1D ND 122.751 3.00 +HIR CHD C1D C2D 128.506 3.00 +HIR ND C1D C2D 108.743 1.50 +HIR C3A C2A C1A 108.632 3.00 +HIR C3A C2A CAA 125.990 1.50 +HIR C1A C2A CAA 125.377 3.00 +HIR CMB C2B C3B 125.036 3.00 +HIR CMB C2B C1B 126.778 1.50 +HIR C3B C2B C1B 108.186 3.00 +HIR CMC C2C C1C 126.778 1.50 +HIR CMC C2C C3C 125.036 3.00 +HIR C1C C2C C3C 108.186 3.00 +HIR C1D C2D C3D 108.632 3.00 +HIR C1D C2D CMD 126.624 1.50 +HIR C3D C2D CMD 124.744 3.00 +HIR C4A C3A CMA 126.624 1.50 +HIR C4A C3A C2A 108.632 3.00 +HIR CMA C3A C2A 124.744 3.00 +HIR CAB C3B C2B 125.770 3.00 +HIR CAB C3B C4B 126.798 3.00 +HIR C2B C3B C4B 107.432 3.00 +HIR C2C C3C CAC 125.770 3.00 +HIR C2C C3C C4C 107.432 3.00 +HIR CAC C3C C4C 126.798 3.00 +HIR C4D C3D C2D 108.632 3.00 +HIR C4D C3D CAD 125.377 3.00 +HIR C2D C3D CAD 125.990 1.50 +HIR CHB C4A NA 122.751 3.00 +HIR CHB C4A C3A 128.506 3.00 +HIR NA C4A C3A 108.743 1.50 +HIR C3B C4B CHC 128.949 3.00 +HIR C3B C4B NB 109.294 2.29 +HIR CHC C4B NB 121.757 3.00 +HIR C3C C4C NC 109.294 2.29 +HIR C3C C4C CHD 128.949 3.00 +HIR NC C4C CHD 121.757 3.00 +HIR ND C4D CHA 122.751 3.00 +HIR ND C4D C3D 108.743 1.50 +HIR CHA C4D C3D 128.506 3.00 +HIR C2A CAA CBA 113.932 3.00 +HIR C2A CAA H2 109.001 1.50 +HIR C2A CAA H3 109.001 1.50 +HIR CBA CAA H2 108.631 1.50 +HIR CBA CAA H3 108.631 1.50 +HIR H2 CAA H3 107.419 2.31 +HIR CBB CAB C3B 127.109 3.00 +HIR CBB CAB H4 116.872 2.59 +HIR C3B CAB H4 116.019 1.61 +HIR C3C CAC CBC 127.109 3.00 +HIR C3C CAC H5 116.019 1.61 +HIR CBC CAC H5 116.872 2.59 +HIR C3D CAD CBD 113.932 3.00 +HIR C3D CAD H6 109.001 1.50 +HIR C3D CAD H7 109.001 1.50 +HIR CBD CAD H6 108.631 1.50 +HIR CBD CAD H7 108.631 1.50 +HIR H6 CAD H7 107.419 2.31 +HIR CAA CBA CGA 114.716 3.00 +HIR CAA CBA H8 108.790 1.50 +HIR CAA CBA H9 108.790 1.50 +HIR CGA CBA H8 108.586 1.50 +HIR CGA CBA H9 108.586 1.50 +HIR H8 CBA H9 107.505 1.50 +HIR CAB CBB H10 119.970 1.50 +HIR CAB CBB H11 119.970 1.50 +HIR H10 CBB H11 120.061 1.50 +HIR CAC CBC H12 119.970 1.50 +HIR CAC CBC H13 119.970 1.50 +HIR H12 CBC H13 120.061 1.50 +HIR CAD CBD CGD 114.716 3.00 +HIR CAD CBD H14 108.790 1.50 +HIR CAD CBD H15 108.790 1.50 +HIR CGD CBD H14 108.586 1.50 +HIR CGD CBD H15 108.586 1.50 +HIR H14 CBD H15 107.505 1.50 +HIR CBA CGA O1A 117.968 3.00 +HIR CBA CGA O2A 117.968 3.00 +HIR O1A CGA O2A 124.063 1.82 +HIR CBD CGD O2D 117.968 3.00 +HIR CBD CGD O1D 117.968 3.00 +HIR O2D CGD O1D 124.063 1.82 +HIR C1A CHA C4D 124.237 3.00 +HIR C1A CHA H16 117.882 3.00 +HIR C4D CHA H16 117.882 3.00 +HIR C1B CHB C4A 124.237 3.00 +HIR C1B CHB H17 117.882 3.00 +HIR C4A CHB H17 117.882 3.00 +HIR C4B CHC C1C 124.237 3.00 +HIR C4B CHC H18 117.882 3.00 +HIR C1C CHC H18 117.882 3.00 +HIR C4C CHD C1D 124.237 3.00 +HIR C4C CHD H19 117.882 3.00 +HIR C1D CHD H19 117.882 3.00 +HIR C3A CMA H20 109.572 1.50 +HIR C3A CMA H21 109.572 1.50 +HIR C3A CMA H22 109.572 1.50 +HIR H20 CMA H21 109.322 1.87 +HIR H20 CMA H22 109.322 1.87 +HIR H21 CMA H22 109.322 1.87 +HIR C2B CMB H23 109.572 1.50 +HIR C2B CMB H24 109.572 1.50 +HIR C2B CMB H25 109.572 1.50 +HIR H23 CMB H24 109.322 1.87 +HIR H23 CMB H25 109.322 1.87 +HIR H24 CMB H25 109.322 1.87 +HIR C2C CMC H26 109.572 1.50 +HIR C2C CMC H27 109.572 1.50 +HIR C2C CMC H28 109.572 1.50 +HIR H26 CMC H27 109.322 1.87 +HIR H26 CMC H28 109.322 1.87 +HIR H27 CMC H28 109.322 1.87 +HIR C2D CMD H29 109.572 1.50 +HIR C2D CMD H30 109.572 1.50 +HIR C2D CMD H31 109.572 1.50 +HIR H29 CMD H30 109.322 1.87 +HIR H29 CMD H31 109.322 1.87 +HIR H30 CMD H31 109.322 1.87 +HIR C4A NA C1A 105.249 3.00 +HIR C1C NC C4C 105.796 3.00 +HIR NC IR ND 90.0 5.0 +HIR NC IR NB 90.0 5.0 +HIR NC IR CH3 90.0 5.0 +HIR NC IR NA 180.0 5.0 +HIR ND IR NB 180.0 5.0 +HIR ND IR CH3 90.0 5.0 +HIR ND IR NA 90.0 5.0 +HIR NB IR CH3 90.0 5.0 +HIR NB IR NA 90.0 5.0 +HIR CH3 IR NA 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HIR const_13 C3B C4B NB C1B 0.000 0.0 1 +HIR const_73 C2B C1B NB C4B 0.000 0.0 1 +HIR const_31 C1C C2C C3C C4C 0.000 0.0 1 +HIR const_34 CMC C2C C3C CAC 0.000 0.0 1 +HIR sp2_sp3_7 C1C C2C CMC H26 150.000 20.0 6 +HIR const_47 C1D C2D C3D C4D 0.000 0.0 1 +HIR const_50 CMD C2D C3D CAD 0.000 0.0 1 +HIR sp2_sp3_25 C1D C2D CMD H29 150.000 20.0 6 +HIR const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 +HIR const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 +HIR sp2_sp3_13 C4A C3A CMA H20 150.000 20.0 6 +HIR const_15 C2B C3B C4B NB 0.000 0.0 1 +HIR const_18 CAB C3B C4B CHC 0.000 0.0 1 +HIR sp2_sp2_59 C2B C3B CAB CBB 180.000 5.0 2 +HIR sp2_sp2_62 C4B C3B CAB H4 180.000 5.0 2 +HIR const_35 C2C C3C C4C NC 0.000 0.0 1 +HIR const_38 CAC C3C C4C CHD 0.000 0.0 1 +HIR sp2_sp2_79 C2C C3C CAC CBC 180.000 5.0 2 +HIR sp2_sp2_82 C4C C3C CAC H5 180.000 5.0 2 +HIR const_51 C2D C3D C4D ND 0.000 0.0 1 +HIR const_54 CAD C3D C4D CHA 0.000 0.0 1 +HIR sp2_sp3_32 C4D C3D CAD CBD -90.000 20.0 6 +HIR sp2_sp2_83 C3A C4A CHB C1B 180.000 5.0 2 +HIR sp2_sp2_86 NA C4A CHB H17 180.000 5.0 2 +HIR const_sp2_sp2_3 C3A C4A NA C1A 0.000 0.0 1 +HIR sp2_sp2_63 C3B C4B CHC C1C 180.000 5.0 2 +HIR sp2_sp2_66 NB C4B CHC H18 180.000 5.0 2 +HIR sp2_sp2_91 C3C C4C CHD C1D 180.000 5.0 2 +HIR sp2_sp2_94 NC C4C CHD H19 180.000 5.0 2 +HIR const_39 C3C C4C NC C1C 0.000 0.0 1 +HIR sp2_sp2_109 C3D C4D CHA C1A 180.000 5.0 2 +HIR sp2_sp2_112 ND C4D CHA H16 180.000 5.0 2 +HIR const_99 C3D C4D ND C1D 0.000 0.0 1 +HIR const_41 C2D C1D ND C4D 0.000 0.0 1 +HIR sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HIR sp2_sp2_55 C3B CAB CBB H10 180.000 5.0 2 +HIR sp2_sp2_58 H4 CAB CBB H11 180.000 5.0 2 +HIR sp2_sp2_87 C3C CAC CBC H12 180.000 5.0 2 +HIR sp2_sp2_90 H5 CAC CBC H13 180.000 5.0 2 +HIR sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HIR sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 +HIR sp2_sp3_44 O2D CGD CBD CAD 120.000 20.0 6 +HIR sp2_sp2_105 C2A C1A CHA C4D 180.000 5.0 2 +HIR sp2_sp2_108 NA C1A CHA H16 180.000 5.0 2 +HIR const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HIR const_101 NA C1A C2A C3A 0.000 0.0 1 +HIR const_104 CHA C1A C2A CAA 0.000 0.0 1 +HIR sp2_sp2_75 C2B C1B CHB C4A 180.000 5.0 2 +HIR sp2_sp2_78 NB C1B CHB H17 180.000 5.0 2 +HIR const_23 NB C1B C2B C3B 0.000 0.0 1 +HIR const_26 CHB C1B C2B CMB 0.000 0.0 1 +HIR const_27 NC C1C C2C C3C 0.000 0.0 1 +HIR const_30 CHC C1C C2C CMC 0.000 0.0 1 +HIR sp2_sp2_67 C2C C1C CHC C4B 180.000 5.0 2 +HIR sp2_sp2_70 NC C1C CHC H18 180.000 5.0 2 +HIR const_71 C2C C1C NC C4C 0.000 0.0 1 +HIR const_43 ND C1D C2D C3D 0.000 0.0 1 +HIR const_46 CHD C1D C2D CMD 0.000 0.0 1 +HIR sp2_sp2_95 C2D C1D CHD C4C 180.000 5.0 2 +HIR sp2_sp2_98 ND C1D CHD H19 180.000 5.0 2 +HIR const_sp2_sp2_9 C1A C2A C3A C4A 0.000 0.0 1 +HIR const_12 CAA C2A C3A CMA 0.000 0.0 1 +HIR sp2_sp3_20 C3A C2A CAA CBA -90.000 20.0 6 +HIR const_19 C1B C2B C3B C4B 0.000 0.0 1 +HIR const_22 CMB C2B C3B CAB 0.000 0.0 1 +HIR sp2_sp3_1 C3B C2B CMB H23 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HIR plan-1 C1B 0.020 +HIR plan-1 C2B 0.020 +HIR plan-1 C3B 0.020 +HIR plan-1 C4B 0.020 +HIR plan-1 CAB 0.020 +HIR plan-1 CHB 0.020 +HIR plan-1 CHC 0.020 +HIR plan-1 CMB 0.020 +HIR plan-1 NB 0.020 +HIR plan-2 C1C 0.020 +HIR plan-2 C2C 0.020 +HIR plan-2 C3C 0.020 +HIR plan-2 C4C 0.020 +HIR plan-2 CAC 0.020 +HIR plan-2 CHC 0.020 +HIR plan-2 CHD 0.020 +HIR plan-2 CMC 0.020 +HIR plan-2 NC 0.020 +HIR plan-3 C1D 0.020 +HIR plan-3 C2D 0.020 +HIR plan-3 C3D 0.020 +HIR plan-3 C4D 0.020 +HIR plan-3 CAD 0.020 +HIR plan-3 CHA 0.020 +HIR plan-3 CHD 0.020 +HIR plan-3 CMD 0.020 +HIR plan-3 ND 0.020 +HIR plan-4 C1A 0.020 +HIR plan-4 C2A 0.020 +HIR plan-4 C3A 0.020 +HIR plan-4 C4A 0.020 +HIR plan-4 CAA 0.020 +HIR plan-4 CHA 0.020 +HIR plan-4 CHB 0.020 +HIR plan-4 CMA 0.020 +HIR plan-4 NA 0.020 +HIR plan-5 C3B 0.020 +HIR plan-5 CAB 0.020 +HIR plan-5 CBB 0.020 +HIR plan-5 H4 0.020 +HIR plan-6 C3C 0.020 +HIR plan-6 CAC 0.020 +HIR plan-6 CBC 0.020 +HIR plan-6 H5 0.020 +HIR plan-7 CAB 0.020 +HIR plan-7 CBB 0.020 +HIR plan-7 H10 0.020 +HIR plan-7 H11 0.020 +HIR plan-8 CAC 0.020 +HIR plan-8 CBC 0.020 +HIR plan-8 H12 0.020 +HIR plan-8 H13 0.020 +HIR plan-9 CBA 0.020 +HIR plan-9 CGA 0.020 +HIR plan-9 O1A 0.020 +HIR plan-9 O2A 0.020 +HIR plan-10 CBD 0.020 +HIR plan-10 CGD 0.020 +HIR plan-10 O1D 0.020 +HIR plan-10 O2D 0.020 +HIR plan-11 C1A 0.020 +HIR plan-11 C4D 0.020 +HIR plan-11 CHA 0.020 +HIR plan-11 H16 0.020 +HIR plan-12 C1B 0.020 +HIR plan-12 C4A 0.020 +HIR plan-12 CHB 0.020 +HIR plan-12 H17 0.020 +HIR plan-13 C1C 0.020 +HIR plan-13 C4B 0.020 +HIR plan-13 CHC 0.020 +HIR plan-13 H18 0.020 +HIR plan-14 C1D 0.020 +HIR plan-14 C4C 0.020 +HIR plan-14 CHD 0.020 +HIR plan-14 H19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HIR ring-1 NB YES +HIR ring-1 C1B YES +HIR ring-1 C2B YES +HIR ring-1 C3B YES +HIR ring-1 C4B YES +HIR ring-2 C1C YES +HIR ring-2 C2C YES +HIR ring-2 C3C YES +HIR ring-2 C4C YES +HIR ring-2 NC YES +HIR ring-3 ND YES +HIR ring-3 C1D YES +HIR ring-3 C2D YES +HIR ring-3 C3D YES +HIR ring-3 C4D YES +HIR ring-4 C1A YES +HIR ring-4 C2A YES +HIR ring-4 C3A YES +HIR ring-4 C4A YES +HIR ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HIR acedrg 290 "dictionary generator" +HIR acedrg_database 12 "data source" +HIR rdkit 2019.09.1 "Chemoinformatics tool" +HIR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HIR servalcat 0.4.62 'optimization tool' diff --git a/h/HKL.cif b/h/HKL.cif index 266fc14b9e..90ecf69194 100644 --- a/h/HKL.cif +++ b/h/HKL.cif @@ -7,94 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HKL HKL 'Fe(III) pyropheophorbide-a methyl es' NON-POLYMER 76 42 . +HKL HKL "Fe(III) pyropheophorbide-a methyl ester" NON-POLYMER 75 41 . data_comp_HKL + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HKL O4 O O -0.500 0.000 0.000 0.000 -HKL C29 C C 0.000 1.026 -0.620 -0.357 -HKL O2 O O2 -0.500 2.014 -0.558 0.409 -HKL C30 C CH3 0.000 2.005 0.039 1.819 -HKL H30B H H 0.000 1.006 0.233 2.143 -HKL H30A H H 0.000 2.456 -0.631 2.518 -HKL H30 H H 0.000 2.547 0.959 1.845 -HKL C28 C CH2 0.000 1.109 -1.369 -1.680 -HKL H28 H H 0.000 1.375 -2.402 -1.450 -HKL H28A H H 0.000 1.911 -0.908 -2.261 -HKL C27 C CH2 0.000 -0.213 -1.342 -2.505 -HKL H27 H H 0.000 -0.315 -0.336 -2.917 -HKL H27A H H 0.000 -1.031 -1.532 -1.807 -HKL C26 C CH1 0.000 -0.260 -2.375 -3.648 -HKL H341 H H 0.000 0.433 -2.087 -4.451 -HKL C25 C C 0.000 -1.661 -2.577 -4.206 -HKL C24 C CR5 0.000 -2.207 -1.599 -5.181 -HKL C22 C CH2 0.000 -1.772 -0.460 -5.892 -HKL H22A H H 0.000 -0.940 -0.698 -6.558 -HKL H22 H H 0.000 -1.476 0.345 -5.216 -HKL C21 C CR5 0.000 -2.894 -0.047 -6.661 -HKL O1 O O 0.000 -2.866 0.962 -7.441 -HKL C31 C CH1 0.000 0.057 -3.782 -3.157 -HKL H33 H H 0.000 0.524 -3.762 -2.162 -HKL C32 C CH3 0.000 0.917 -4.561 -4.159 -HKL H32B H H 0.000 1.911 -4.196 -4.132 -HKL H32A H H 0.000 0.913 -5.590 -3.906 -HKL H32 H H 0.000 0.524 -4.438 -5.135 -HKL C33 C C 0.000 -1.332 -4.374 -3.098 -HKL C34 C C1 0.000 -1.747 -5.405 -2.510 -HKL H34 H H 0.000 -0.881 -5.787 -1.997 -HKL C1 C CR5 0.000 -2.720 -6.263 -2.201 -HKL N4 N N 0.000 -2.254 -3.661 -3.767 -HKL FE FE FE 0.000 -4.148 -4.171 -4.022 -HKL N1 N NR5 0.000 -3.862 -5.906 -2.830 -HKL N3 N NR5 0.000 -4.554 -2.632 -5.306 -HKL C23 C CR55 0.000 -3.580 -1.749 -5.586 -HKL N2 N NR5 0.000 -6.143 -4.799 -4.370 -HKL C9 C CR5 0.000 -6.517 -5.848 -5.093 -HKL C8 C C1 0.000 -5.497 -6.545 -5.643 -HKL H8 H H 0.000 -5.960 -7.408 -6.092 -HKL C7 C CR5 0.000 -4.187 -6.682 -5.902 -HKL C4 C CR5 0.000 -3.394 -7.528 -6.673 -HKL C5 C C1 0.000 -3.827 -8.680 -7.516 -HKL H5 H H 0.000 -4.099 -9.645 -7.122 -HKL C6 C C2 0.000 -3.837 -8.373 -8.818 -HKL H6A H H 0.000 -4.131 -9.112 -9.550 -HKL H6 H H 0.000 -3.553 -7.384 -9.148 -HKL C2 C CR5 0.000 -1.985 -7.033 -6.503 -HKL C3 C CH3 0.000 -0.691 -7.564 -7.064 -HKL H3B H H 0.000 0.007 -7.695 -6.278 -HKL H3A H H 0.000 -0.868 -8.495 -7.538 -HKL H3 H H 0.000 -0.304 -6.876 -7.770 -HKL C10 C CR5 0.000 -7.988 -5.963 -5.215 -HKL C11 C CH3 0.000 -8.784 -7.013 -5.933 -HKL H11B H H 0.000 -9.745 -6.630 -6.161 -HKL H11A H H 0.000 -8.287 -7.280 -6.828 -HKL H11 H H 0.000 -8.881 -7.866 -5.313 -HKL C12 C CR5 0.000 -8.472 -4.810 -4.411 -HKL C13 C CH2 0.000 -9.907 -4.410 -4.138 -HKL H13 H H 0.000 -9.983 -3.858 -3.199 -HKL H13A H H 0.000 -10.552 -5.291 -4.093 -HKL C14 C CH3 0.000 -10.339 -3.527 -5.278 -HKL H14B H H 0.000 -10.960 -2.754 -4.909 -HKL H14A H H 0.000 -9.484 -3.106 -5.739 -HKL H14 H H 0.000 -10.874 -4.104 -5.986 -HKL C15 C CR5 0.000 -7.285 -4.206 -3.976 -HKL C16 C C1 0.000 -7.082 -3.132 -3.198 -HKL H16 H H 0.000 -8.060 -2.809 -2.885 -HKL C17 C CR5 0.000 -6.232 -2.288 -2.640 -HKL C18 C CR5 0.000 -6.316 -1.113 -1.885 -HKL C20 C CR55 0.000 -4.854 -0.803 -1.726 -HKL C19 C CH3 0.000 -7.465 -0.359 -1.324 -HKL H19B H H 0.000 -7.115 0.543 -0.898 -HKL H19A H H 0.000 -8.153 -0.146 -2.098 -HKL H19 H H 0.000 -7.936 -0.946 -0.580 +HKL FE FE FE FE 2.00 -18.685 6.743 15.037 +HKL N1 N1 N NRD5 -1 -20.113 5.386 14.615 +HKL C1 C1 C CR5 0 -21.383 5.371 15.090 +HKL C2 C2 C CR5 0 -21.923 4.095 14.969 +HKL C7 C7 C CR5 0 -19.856 4.115 14.125 +HKL C6 C6 C C2 0 -21.587 0.811 14.582 +HKL C5 C5 C C1 0 -20.984 1.834 14.022 +HKL C4 C4 C CR5 0 -20.925 3.267 14.400 +HKL C3 C3 C CH3 0 -23.300 3.668 15.395 +HKL N2 N2 N NRD5 0 -17.147 5.461 14.572 +HKL O1 O1 O O 0 -16.199 12.145 17.441 +HKL C21 C21 C CR5 0 -16.860 11.245 16.977 +HKL C20 C20 C CR55 0 -16.443 9.930 16.499 +HKL C23 C23 C CR55 0 -17.552 9.245 16.039 +HKL C24 C24 C CR5 0 -18.778 9.986 16.154 +HKL C22 C22 C CH2 0 -18.389 11.305 16.783 +HKL C18 C18 C CR5 0 -15.335 9.067 16.318 +HKL C19 C19 C CH3 0 -13.923 9.398 16.677 +HKL C17 C17 C CR5 0 -15.845 7.877 15.748 +HKL N3 N3 N NRD5 -1 -17.214 7.996 15.579 +HKL C16 C16 C C1 0 -15.195 6.711 15.364 +HKL C15 C15 C CR5 0 -15.792 5.591 14.750 +HKL C12 C12 C CR5 0 -15.155 4.488 14.219 +HKL C13 C13 C CH2 0 -13.667 4.242 14.213 +HKL C14 C14 C CH3 0 -13.181 3.559 15.485 +HKL C10 C10 C CR5 0 -16.122 3.658 13.725 +HKL C11 C11 C CH3 0 -15.882 2.327 13.056 +HKL C9 C9 C CR5 0 -17.336 4.273 13.925 +HKL C8 C8 C C1 0 -18.600 3.766 13.594 +HKL C34 C34 C C1 0 -21.996 6.560 15.620 +HKL N4 N4 N NRD5 0 -20.141 8.127 15.487 +HKL C25 C25 C CR5 0 -19.994 9.471 15.745 +HKL C33 C33 C CR5 0 -21.451 7.848 15.671 +HKL C31 C31 C CH1 0 -22.315 9.100 15.856 +HKL C32 C32 C CH3 0 -22.954 9.213 17.248 +HKL C26 C26 C CH1 0 -21.285 10.236 15.549 +HKL C27 C27 C CH2 0 -21.362 10.899 14.154 +HKL C28 C28 C CH2 0 -21.518 12.421 14.154 +HKL C29 C29 C C 0 -21.889 12.981 12.808 +HKL O4 O4 O O 0 -21.106 13.229 11.921 +HKL O2 O2 O O 0 -23.220 13.150 12.686 +HKL C30 C30 C CH3 0 -23.739 14.506 12.687 +HKL H6 H6 H H 0 -21.496 -0.049 14.207 +HKL H6A H6A H H 0 -22.120 0.935 15.350 +HKL H5 H5 H H 0 -20.419 1.578 13.310 +HKL H3 H3 H H 0 -23.609 2.944 14.828 +HKL H3A H3A H H 0 -23.916 4.413 15.318 +HKL H3B H3B H H 0 -23.275 3.365 16.318 +HKL H22 H22 H H 0 -18.835 11.422 17.639 +HKL H22A H22A H H 0 -18.627 12.046 16.201 +HKL H19 H19 H H 0 -13.456 8.588 16.942 +HKL H19A H19A H H 0 -13.915 10.031 17.415 +HKL H19B H19B H H 0 -13.476 9.792 15.909 +HKL H16 H16 H H 0 -14.260 6.691 15.509 +HKL H13 H13 H H 0 -13.195 5.100 14.113 +HKL H13A H13A H H 0 -13.424 3.684 13.438 +HKL H14 H14 H H 0 -12.219 3.414 15.430 +HKL H14A H14A H H 0 -13.633 2.701 15.588 +HKL H14B H14B H H 0 -13.380 4.124 16.254 +HKL H11 H11 H H 0 -16.654 1.751 13.173 +HKL H11A H11A H H 0 -15.110 1.890 13.450 +HKL H11B H11B H H 0 -15.725 2.464 12.108 +HKL H8 H8 H H 0 -18.608 2.997 13.044 +HKL H34 H34 H H 0 -22.891 6.471 15.909 +HKL H33 H33 H H 0 -23.073 9.086 15.214 +HKL H32 H32 H H 0 -23.461 10.044 17.313 +HKL H32A H32A H H 0 -22.262 9.203 17.935 +HKL H32B H32B H H 0 -23.557 8.462 17.394 +HKL H341 H341 H H 0 -21.344 10.951 16.237 +HKL H27 H27 H H 0 -22.119 10.511 13.655 +HKL H27A H27A H H 0 -20.542 10.674 13.655 +HKL H28 H28 H H 0 -20.673 12.826 14.444 +HKL H28A H28A H H 0 -22.207 12.676 14.806 +HKL H30 H30 H H 0 -23.499 14.944 13.520 +HKL H30A H30A H H 0 -24.706 14.481 12.601 +HKL H30B H30B H H 0 -23.360 14.998 11.940 loop_ _chem_comp_tree.comp_id @@ -102,185 +104,266 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HKL O4 n/a C29 START -HKL C29 O4 C28 . -HKL O2 C29 C30 . -HKL C30 O2 H30 . -HKL H30B C30 . . -HKL H30A C30 . . -HKL H30 C30 . . -HKL C28 C29 C27 . -HKL H28 C28 . . -HKL H28A C28 . . -HKL C27 C28 C26 . -HKL H27 C27 . . -HKL H27A C27 . . -HKL C26 C27 C31 . -HKL H341 C26 . . -HKL C25 C26 C24 . -HKL C24 C25 C22 . -HKL C22 C24 C21 . -HKL H22A C22 . . -HKL H22 C22 . . -HKL C21 C22 O1 . -HKL O1 C21 . . -HKL C31 C26 C33 . -HKL H33 C31 . . -HKL C32 C31 H32 . -HKL H32B C32 . . -HKL H32A C32 . . -HKL H32 C32 . . -HKL C33 C31 N4 . -HKL C34 C33 C1 . -HKL H34 C34 . . -HKL C1 C34 . . -HKL N4 C33 FE . -HKL FE N4 N2 . -HKL N1 FE . . -HKL N3 FE C23 . -HKL C23 N3 . . -HKL N2 FE C9 . -HKL C9 N2 C10 . -HKL C8 C9 C7 . -HKL H8 C8 . . -HKL C7 C8 C4 . -HKL C4 C7 C2 . -HKL C5 C4 C6 . -HKL H5 C5 . . -HKL C6 C5 H6 . -HKL H6A C6 . . -HKL H6 C6 . . -HKL C2 C4 C3 . -HKL C3 C2 H3 . -HKL H3B C3 . . -HKL H3A C3 . . -HKL H3 C3 . . -HKL C10 C9 C12 . -HKL C11 C10 H11 . -HKL H11B C11 . . -HKL H11A C11 . . -HKL H11 C11 . . -HKL C12 C10 C15 . -HKL C13 C12 C14 . -HKL H13 C13 . . -HKL H13A C13 . . -HKL C14 C13 H14 . -HKL H14B C14 . . -HKL H14A C14 . . -HKL H14 C14 . . -HKL C15 C12 C16 . -HKL C16 C15 C17 . -HKL H16 C16 . . -HKL C17 C16 C18 . -HKL C18 C17 C19 . -HKL C20 C18 . . -HKL C19 C18 H19 . -HKL H19B C19 . . -HKL H19A C19 . . -HKL H19 C19 . END -HKL N1 C1 . ADD -HKL N1 C7 . ADD -HKL C1 C2 . ADD -HKL N2 C15 . ADD -HKL C21 C20 . ADD -HKL C20 C23 . ADD -HKL C23 C24 . ADD -HKL C17 N3 . ADD -HKL N4 C25 . ADD +HKL O4 n/a C29 START +HKL C29 O4 C28 . +HKL O2 C29 C30 . +HKL C30 O2 H30 . +HKL H30B C30 . . +HKL H30A C30 . . +HKL H30 C30 . . +HKL C28 C29 C27 . +HKL H28 C28 . . +HKL H28A C28 . . +HKL C27 C28 C26 . +HKL H27 C27 . . +HKL H27A C27 . . +HKL C26 C27 C31 . +HKL H341 C26 . . +HKL C25 C26 C24 . +HKL C24 C25 C22 . +HKL C22 C24 C21 . +HKL H22A C22 . . +HKL H22 C22 . . +HKL C21 C22 O1 . +HKL O1 C21 . . +HKL C31 C26 C33 . +HKL H33 C31 . . +HKL C32 C31 H32 . +HKL H32B C32 . . +HKL H32A C32 . . +HKL H32 C32 . . +HKL C33 C31 N4 . +HKL C34 C33 C1 . +HKL H34 C34 . . +HKL C1 C34 . . +HKL N4 C33 FE . +HKL FE N4 N2 . +HKL N1 FE . . +HKL N3 FE C23 . +HKL C23 N3 . . +HKL N2 FE C9 . +HKL C9 N2 C10 . +HKL C8 C9 C7 . +HKL H8 C8 . . +HKL C7 C8 C4 . +HKL C4 C7 C2 . +HKL C5 C4 C6 . +HKL H5 C5 . . +HKL C6 C5 H6 . +HKL H6A C6 . . +HKL H6 C6 . . +HKL C2 C4 C3 . +HKL C3 C2 H3 . +HKL H3B C3 . . +HKL H3A C3 . . +HKL H3 C3 . . +HKL C10 C9 C12 . +HKL C11 C10 H11 . +HKL H11B C11 . . +HKL H11A C11 . . +HKL H11 C11 . . +HKL C12 C10 C15 . +HKL C13 C12 C14 . +HKL H13 C13 . . +HKL H13A C13 . . +HKL C14 C13 H14 . +HKL H14B C14 . . +HKL H14A C14 . . +HKL H14 C14 . . +HKL C15 C12 C16 . +HKL C16 C15 C17 . +HKL H16 C16 . . +HKL C17 C16 C18 . +HKL C18 C17 C19 . +HKL C20 C18 . . +HKL C19 C18 H19 . +HKL H19B C19 . . +HKL H19A C19 . . +HKL H19 C19 . END +HKL N1 C1 . ADD +HKL N1 C7 . ADD +HKL C1 C2 . ADD +HKL N2 C15 . ADD +HKL C21 C20 . ADD +HKL C20 C23 . ADD +HKL C23 C24 . ADD +HKL C17 N3 . ADD +HKL N4 C25 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HKL N1 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HKL C1 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +HKL C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HKL C7 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HKL C6 C(CC[5a]H)(H)2 +HKL C5 C(C[5a]C[5a]2)(CHH)(H) +HKL C4 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HKL C3 C(C[5a]C[5a]2)(H)3 +HKL N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +HKL O1 O(C[5]C[5,5a]C[5]) +HKL C21 C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(O){1|C<4>,1|N<2>,2|C<3>} +HKL C20 C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){2|C<3>,2|H<1>} +HKL C23 C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|C<3>,1|N<2>,1|O<1>,2|C<4>,2|H<1>} +HKL C24 C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]HH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +HKL C22 C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(H)2{1|C<3>,1|C<4>,2|N<2>} +HKL C18 C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +HKL C19 C(C[5a]C[5,5a]C[5a])(H)3 +HKL C17 C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +HKL N3 N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +HKL C16 C(C[5a]C[5a]N[5a])2(H) +HKL C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HKL C12 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HKL C13 C(C[5a]C[5a]2)(CH3)(H)2 +HKL C14 C(CC[5a]HH)(H)3 +HKL C10 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HKL C11 C(C[5a]C[5a]2)(H)3 +HKL C9 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HKL C8 C(C[5a]C[5a]N[5a])2(H) +HKL C34 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +HKL N4 N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +HKL C25 C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,3|C<3>,3|H<1>} +HKL C33 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +HKL C31 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +HKL C32 C(C[5]C[5]2H)(H)3 +HKL C26 C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +HKL C27 C(C[5]C[5]2H)(CCHH)(H)2 +HKL C28 C(CC[5]HH)(COO)(H)2 +HKL C29 C(CCHH)(OC)(O) +HKL O4 O(CCO) +HKL O2 O(CH3)(CCO) +HKL C30 C(OC)(H)3 +HKL H6 H(CCH) +HKL H6A H(CCH) +HKL H5 H(CC[5a]C) +HKL H3 H(CC[5a]HH) +HKL H3A H(CC[5a]HH) +HKL H3B H(CC[5a]HH) +HKL H22 H(C[5]C[5]2H) +HKL H22A H(C[5]C[5]2H) +HKL H19 H(CC[5a]HH) +HKL H19A H(CC[5a]HH) +HKL H19B H(CC[5a]HH) +HKL H16 H(CC[5a]2) +HKL H13 H(CC[5a]CH) +HKL H13A H(CC[5a]CH) +HKL H14 H(CCHH) +HKL H14A H(CCHH) +HKL H14B H(CCHH) +HKL H11 H(CC[5a]HH) +HKL H11A H(CC[5a]HH) +HKL H11B H(CC[5a]HH) +HKL H8 H(CC[5a]2) +HKL H34 H(CC[5a]C[5]) +HKL H33 H(C[5]C[5]2C) +HKL H32 H(CC[5]HH) +HKL H32A H(CC[5]HH) +HKL H32B H(CC[5]HH) +HKL H341 H(C[5]C[5]2C) +HKL H27 H(CC[5]CH) +HKL H27A H(CC[5]CH) +HKL H28 H(CCCH) +HKL H28A H(CCCH) +HKL H30 H(CHHO) +HKL H30A H(CHHO) +HKL H30B H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HKL N1 C1 single 1.337 0.020 1.337 0.020 -HKL N1 FE single 2.090 0.020 2.090 0.020 -HKL C1 C34 single 1.483 0.020 1.483 0.020 -HKL C1 C2 double 1.490 0.020 1.490 0.020 -HKL N1 C7 single 1.337 0.020 1.337 0.020 -HKL H6 C6 single 1.082 0.013 0.975 0.010 -HKL H6A C6 single 1.082 0.013 0.975 0.010 -HKL C6 C5 double 1.320 0.020 1.320 0.020 -HKL C5 C4 single 1.483 0.020 1.483 0.020 -HKL H5 C5 single 1.082 0.013 0.975 0.010 -HKL C2 C4 single 1.490 0.020 1.490 0.020 -HKL C4 C7 double 1.490 0.020 1.490 0.020 -HKL C3 C2 single 1.506 0.020 1.506 0.020 -HKL H3 C3 single 1.089 0.010 0.989 0.005 -HKL H3A C3 single 1.089 0.010 0.989 0.005 -HKL H3B C3 single 1.089 0.010 0.989 0.005 -HKL N2 C15 double 1.337 0.020 1.337 0.020 -HKL N2 FE single 2.090 0.020 2.090 0.020 -HKL O1 C21 double 1.285 0.020 1.285 0.020 -HKL C21 C20 single 1.490 0.020 1.490 0.020 -HKL C20 C23 single 1.390 0.020 1.390 0.020 -HKL C23 C24 double 1.490 0.020 1.490 0.020 -HKL C22 C24 single 1.510 0.020 1.510 0.020 -HKL C21 C22 single 1.510 0.020 1.510 0.020 -HKL H22 C22 single 1.089 0.010 0.989 0.005 -HKL H22A C22 single 1.089 0.010 0.989 0.005 -HKL C20 C18 double 1.490 0.020 1.490 0.020 -HKL C19 C18 single 1.506 0.020 1.506 0.020 -HKL H19 C19 single 1.089 0.010 0.989 0.005 -HKL H19A C19 single 1.089 0.010 0.989 0.005 -HKL H19B C19 single 1.089 0.010 0.989 0.005 -HKL C18 C17 single 1.490 0.020 1.490 0.020 -HKL C23 N3 single 1.395 0.020 1.395 0.020 -HKL C17 N3 single 1.337 0.020 1.337 0.020 -HKL C17 C16 double 1.483 0.020 1.483 0.020 -HKL H16 C16 single 1.082 0.013 0.975 0.010 -HKL C16 C15 single 1.483 0.020 1.483 0.020 -HKL C15 C12 single 1.490 0.020 1.490 0.020 -HKL C13 C12 single 1.510 0.020 1.510 0.020 -HKL C14 C13 single 1.513 0.020 1.513 0.020 -HKL H13 C13 single 1.089 0.010 0.989 0.005 -HKL H13A C13 single 1.089 0.010 0.989 0.005 -HKL H14 C14 single 1.089 0.010 0.989 0.005 -HKL H14A C14 single 1.089 0.010 0.989 0.005 -HKL H14B C14 single 1.089 0.010 0.989 0.005 -HKL C12 C10 double 1.490 0.020 1.490 0.020 -HKL C10 C9 single 1.490 0.020 1.490 0.020 -HKL C11 C10 single 1.506 0.020 1.506 0.020 -HKL H11 C11 single 1.089 0.010 0.989 0.005 -HKL H11A C11 single 1.089 0.010 0.989 0.005 -HKL H11B C11 single 1.089 0.010 0.989 0.005 -HKL C9 N2 single 1.337 0.020 1.337 0.020 -HKL C7 C8 single 1.483 0.020 1.483 0.020 -HKL C8 C9 double 1.483 0.020 1.483 0.020 -HKL H8 C8 single 1.082 0.013 0.975 0.010 -HKL C34 C33 double 1.340 0.020 1.340 0.020 -HKL H34 C34 single 1.082 0.013 0.975 0.010 -HKL N3 FE single 2.090 0.020 2.090 0.020 -HKL FE N4 single 1.855 0.020 1.855 0.020 -HKL N4 C33 single 1.330 0.020 1.330 0.020 -HKL N4 C25 double 1.260 0.020 1.260 0.020 -HKL C24 C25 single 1.490 0.020 1.490 0.020 -HKL C25 C26 single 1.500 0.020 1.500 0.020 -HKL C33 C31 single 1.500 0.020 1.500 0.020 -HKL C32 C31 single 1.524 0.020 1.524 0.020 -HKL H32 C32 single 1.089 0.010 0.989 0.005 -HKL H32A C32 single 1.089 0.010 0.989 0.005 -HKL H32B C32 single 1.089 0.010 0.989 0.005 -HKL C31 C26 single 1.524 0.020 1.524 0.020 -HKL C26 C27 single 1.524 0.020 1.524 0.020 -HKL H27 C27 single 1.089 0.010 0.989 0.005 -HKL H27A C27 single 1.089 0.010 0.989 0.005 -HKL C27 C28 single 1.524 0.020 1.524 0.020 -HKL H28 C28 single 1.089 0.010 0.989 0.005 -HKL H28A C28 single 1.089 0.010 0.989 0.005 -HKL C28 C29 single 1.510 0.020 1.510 0.020 -HKL C29 O4 deloc 1.220 0.020 1.220 0.020 -HKL O2 C29 deloc 1.454 0.020 1.454 0.020 -HKL C30 O2 single 1.426 0.020 1.426 0.020 -HKL H30 C30 single 1.089 0.010 0.989 0.005 -HKL H30A C30 single 1.089 0.010 0.989 0.005 -HKL H30B C30 single 1.089 0.010 0.989 0.005 -HKL H33 C31 single 1.089 0.010 0.989 0.005 -HKL H341 C26 single 1.089 0.010 0.989 0.005 +HKL N1 FE SING n 1.99 0.03 1.99 0.03 +HKL N2 FE SING n 1.99 0.03 1.99 0.03 +HKL FE N3 SING n 1.99 0.03 1.99 0.03 +HKL FE N4 SING n 1.99 0.03 1.99 0.03 +HKL N1 C1 SINGLE y 1.350 0.0200 1.350 0.0200 +HKL C1 C34 DOUBLE n 1.435 0.0190 1.435 0.0190 +HKL C1 C2 SINGLE y 1.379 0.0175 1.379 0.0175 +HKL N1 C7 SINGLE y 1.388 0.0142 1.388 0.0142 +HKL C6 C5 DOUBLE n 1.306 0.0200 1.306 0.0200 +HKL C5 C4 SINGLE n 1.456 0.0200 1.456 0.0200 +HKL C2 C4 DOUBLE y 1.401 0.0200 1.401 0.0200 +HKL C7 C4 SINGLE y 1.388 0.0111 1.388 0.0111 +HKL C2 C3 SINGLE n 1.500 0.0100 1.500 0.0100 +HKL N2 C15 SINGLE y 1.350 0.0200 1.350 0.0200 +HKL O1 C21 DOUBLE n 1.209 0.0122 1.209 0.0122 +HKL C21 C20 SINGLE n 1.459 0.0145 1.459 0.0145 +HKL C20 C23 DOUBLE y 1.395 0.0200 1.395 0.0200 +HKL C23 C24 SINGLE n 1.461 0.0200 1.461 0.0200 +HKL C24 C22 SINGLE n 1.507 0.0156 1.507 0.0156 +HKL C21 C22 SINGLE n 1.541 0.0103 1.541 0.0103 +HKL C20 C18 SINGLE y 1.421 0.0200 1.421 0.0200 +HKL C18 C19 SINGLE n 1.493 0.0100 1.493 0.0100 +HKL C18 C17 DOUBLE y 1.403 0.0200 1.403 0.0200 +HKL C23 N3 SINGLE y 1.388 0.0200 1.388 0.0200 +HKL C17 N3 SINGLE y 1.388 0.0200 1.388 0.0200 +HKL C17 C16 SINGLE n 1.393 0.0200 1.393 0.0200 +HKL C16 C15 DOUBLE n 1.393 0.0200 1.393 0.0200 +HKL C15 C12 SINGLE y 1.374 0.0147 1.374 0.0147 +HKL C12 C13 SINGLE n 1.502 0.0103 1.502 0.0103 +HKL C13 C14 SINGLE n 1.522 0.0170 1.522 0.0170 +HKL C12 C10 DOUBLE y 1.361 0.0149 1.361 0.0149 +HKL C10 C9 SINGLE y 1.361 0.0165 1.361 0.0165 +HKL C10 C11 SINGLE n 1.501 0.0106 1.501 0.0106 +HKL N2 C9 DOUBLE y 1.350 0.0200 1.350 0.0200 +HKL C7 C8 DOUBLE n 1.407 0.0200 1.407 0.0200 +HKL C9 C8 SINGLE n 1.393 0.0200 1.393 0.0200 +HKL C34 C33 SINGLE n 1.393 0.0200 1.393 0.0200 +HKL N4 C33 DOUBLE n 1.349 0.0124 1.349 0.0124 +HKL N4 C25 SINGLE n 1.369 0.0152 1.369 0.0152 +HKL C24 C25 DOUBLE n 1.381 0.0100 1.381 0.0100 +HKL C25 C26 SINGLE n 1.510 0.0135 1.510 0.0135 +HKL C33 C31 SINGLE n 1.522 0.0143 1.522 0.0143 +HKL C31 C32 SINGLE n 1.522 0.0172 1.522 0.0172 +HKL C31 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +HKL C26 C27 SINGLE n 1.530 0.0133 1.530 0.0133 +HKL C27 C28 SINGLE n 1.526 0.0118 1.526 0.0118 +HKL C28 C29 SINGLE n 1.498 0.0167 1.498 0.0167 +HKL C29 O4 DOUBLE n 1.205 0.0181 1.205 0.0181 +HKL C29 O2 SINGLE n 1.333 0.0200 1.333 0.0200 +HKL O2 C30 SINGLE n 1.447 0.0133 1.447 0.0133 +HKL C6 H6 SINGLE n 1.085 0.0150 0.943 0.0100 +HKL C6 H6A SINGLE n 1.085 0.0150 0.943 0.0100 +HKL C5 H5 SINGLE n 1.085 0.0150 0.945 0.0100 +HKL C3 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C3 H3A SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C3 H3B SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C22 H22 SINGLE n 1.092 0.0100 0.972 0.0188 +HKL C22 H22A SINGLE n 1.092 0.0100 0.972 0.0188 +HKL C19 H19 SINGLE n 1.092 0.0100 0.972 0.0113 +HKL C19 H19A SINGLE n 1.092 0.0100 0.972 0.0113 +HKL C19 H19B SINGLE n 1.092 0.0100 0.972 0.0113 +HKL C16 H16 SINGLE n 1.085 0.0150 0.948 0.0107 +HKL C13 H13 SINGLE n 1.092 0.0100 0.985 0.0107 +HKL C13 H13A SINGLE n 1.092 0.0100 0.985 0.0107 +HKL C14 H14 SINGLE n 1.092 0.0100 0.975 0.0134 +HKL C14 H14A SINGLE n 1.092 0.0100 0.975 0.0134 +HKL C14 H14B SINGLE n 1.092 0.0100 0.975 0.0134 +HKL C11 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C11 H11A SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C11 H11B SINGLE n 1.092 0.0100 0.971 0.0135 +HKL C8 H8 SINGLE n 1.085 0.0150 0.948 0.0107 +HKL C34 H34 SINGLE n 1.085 0.0150 0.944 0.0100 +HKL C31 H33 SINGLE n 1.092 0.0100 0.994 0.0103 +HKL C32 H32 SINGLE n 1.092 0.0100 0.975 0.0200 +HKL C32 H32A SINGLE n 1.092 0.0100 0.975 0.0200 +HKL C32 H32B SINGLE n 1.092 0.0100 0.975 0.0200 +HKL C26 H341 SINGLE n 1.092 0.0100 0.992 0.0161 +HKL C27 H27 SINGLE n 1.092 0.0100 0.985 0.0191 +HKL C27 H27A SINGLE n 1.092 0.0100 0.985 0.0191 +HKL C28 H28 SINGLE n 1.092 0.0100 0.981 0.0172 +HKL C28 H28A SINGLE n 1.092 0.0100 0.981 0.0172 +HKL C30 H30 SINGLE n 1.092 0.0100 0.971 0.0163 +HKL C30 H30A SINGLE n 1.092 0.0100 0.971 0.0163 +HKL C30 H30B SINGLE n 1.092 0.0100 0.971 0.0163 loop_ _chem_comp_angle.comp_id @@ -289,163 +372,155 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HKL O4 C29 O2 119.000 3.000 -HKL O4 C29 C28 120.500 3.000 -HKL O2 C29 C28 120.000 3.000 -HKL C29 O2 C30 120.000 3.000 -HKL O2 C30 H30B 109.470 3.000 -HKL O2 C30 H30A 109.470 3.000 -HKL O2 C30 H30 109.470 3.000 -HKL H30B C30 H30A 109.470 3.000 -HKL H30B C30 H30 109.470 3.000 -HKL H30A C30 H30 109.470 3.000 -HKL C29 C28 H28 109.470 3.000 -HKL C29 C28 H28A 109.470 3.000 -HKL C29 C28 C27 109.470 3.000 -HKL H28 C28 H28A 107.900 3.000 -HKL H28 C28 C27 109.470 3.000 -HKL H28A C28 C27 109.470 3.000 -HKL C28 C27 H27 109.470 3.000 -HKL C28 C27 H27A 109.470 3.000 -HKL C28 C27 C26 111.000 3.000 -HKL H27 C27 H27A 107.900 3.000 -HKL H27 C27 C26 109.470 3.000 -HKL H27A C27 C26 109.470 3.000 -HKL C27 C26 H341 108.340 3.000 -HKL C27 C26 C25 109.470 3.000 -HKL C27 C26 C31 111.000 3.000 -HKL H341 C26 C25 108.810 3.000 -HKL H341 C26 C31 108.340 3.000 -HKL C25 C26 C31 109.470 3.000 -HKL C26 C25 C24 120.000 3.000 -HKL C26 C25 N4 116.500 3.000 -HKL C24 C25 N4 120.000 3.000 -HKL C25 C24 C22 108.000 3.000 -HKL C25 C24 C23 108.000 3.000 -HKL C22 C24 C23 108.000 3.000 -HKL C24 C22 H22A 109.470 3.000 -HKL C24 C22 H22 109.470 3.000 -HKL C24 C22 C21 109.500 3.000 -HKL H22A C22 H22 107.900 3.000 -HKL H22A C22 C21 109.470 3.000 -HKL H22 C22 C21 109.470 3.000 -HKL C22 C21 O1 108.000 3.000 -HKL C22 C21 C20 108.000 3.000 -HKL O1 C21 C20 108.000 3.000 -HKL C26 C31 H33 108.340 3.000 -HKL C26 C31 C32 111.000 3.000 -HKL C26 C31 C33 109.470 3.000 -HKL H33 C31 C32 108.340 3.000 -HKL H33 C31 C33 108.810 3.000 -HKL C32 C31 C33 109.470 3.000 -HKL C31 C32 H32B 109.470 3.000 -HKL C31 C32 H32A 109.470 3.000 -HKL C31 C32 H32 109.470 3.000 -HKL H32B C32 H32A 109.470 3.000 -HKL H32B C32 H32 109.470 3.000 -HKL H32A C32 H32 109.470 3.000 -HKL C31 C33 C34 120.000 3.000 -HKL C31 C33 N4 116.500 3.000 -HKL C34 C33 N4 116.500 3.000 -HKL C33 C34 H34 120.000 3.000 -HKL C33 C34 C1 120.000 3.000 -HKL H34 C34 C1 120.000 3.000 -HKL C34 C1 N1 108.000 3.000 -HKL C34 C1 C2 117.000 3.000 -HKL N1 C1 C2 108.000 3.000 -HKL C33 N4 FE 120.000 3.000 -HKL C33 N4 C25 120.000 3.000 -HKL FE N4 C25 120.000 3.000 -HKL N4 FE N1 90.000 3.000 -HKL N4 FE N3 90.000 3.000 -HKL N4 FE N2 180.000 3.000 -HKL N1 FE N3 180.000 3.000 -HKL N1 FE N2 90.000 3.000 -HKL N3 FE N2 90.000 3.000 -HKL FE N1 C1 126.000 3.000 -HKL FE N1 C7 126.000 3.000 -HKL C1 N1 C7 108.000 3.000 -HKL FE N3 C23 108.000 3.000 -HKL FE N3 C17 126.000 3.000 -HKL C23 N3 C17 108.000 3.000 -HKL N3 C23 C20 108.000 3.000 -HKL N3 C23 C24 108.000 3.000 -HKL C20 C23 C24 108.000 3.000 -HKL FE N2 C9 126.000 3.000 -HKL FE N2 C15 126.000 3.000 -HKL C9 N2 C15 108.000 3.000 -HKL N2 C9 C8 108.000 3.000 -HKL N2 C9 C10 108.000 3.000 -HKL C8 C9 C10 117.000 3.000 -HKL C9 C8 H8 120.000 3.000 -HKL C9 C8 C7 120.000 3.000 -HKL H8 C8 C7 120.000 3.000 -HKL C8 C7 C4 117.000 3.000 -HKL C8 C7 N1 108.000 3.000 -HKL C4 C7 N1 108.000 3.000 -HKL C7 C4 C5 117.000 3.000 -HKL C7 C4 C2 108.000 3.000 -HKL C5 C4 C2 117.000 3.000 -HKL C4 C5 H5 120.000 3.000 -HKL C4 C5 C6 120.000 3.000 -HKL H5 C5 C6 120.000 3.000 -HKL C5 C6 H6A 120.000 3.000 -HKL C5 C6 H6 120.000 3.000 -HKL H6A C6 H6 120.000 3.000 -HKL C4 C2 C3 126.000 3.000 -HKL C4 C2 C1 108.000 3.000 -HKL C3 C2 C1 126.000 3.000 -HKL C2 C3 H3B 109.470 3.000 -HKL C2 C3 H3A 109.470 3.000 -HKL C2 C3 H3 109.470 3.000 -HKL H3B C3 H3A 109.470 3.000 -HKL H3B C3 H3 109.470 3.000 -HKL H3A C3 H3 109.470 3.000 -HKL C9 C10 C11 126.000 3.000 -HKL C9 C10 C12 108.000 3.000 -HKL C11 C10 C12 126.000 3.000 -HKL C10 C11 H11B 109.470 3.000 -HKL C10 C11 H11A 109.470 3.000 -HKL C10 C11 H11 109.470 3.000 -HKL H11B C11 H11A 109.470 3.000 -HKL H11B C11 H11 109.470 3.000 -HKL H11A C11 H11 109.470 3.000 -HKL C10 C12 C13 126.000 3.000 -HKL C10 C12 C15 108.000 3.000 -HKL C13 C12 C15 126.000 3.000 -HKL C12 C13 H13 109.470 3.000 -HKL C12 C13 H13A 109.470 3.000 -HKL C12 C13 C14 109.470 3.000 -HKL H13 C13 H13A 107.900 3.000 -HKL H13 C13 C14 109.470 3.000 -HKL H13A C13 C14 109.470 3.000 -HKL C13 C14 H14B 109.470 3.000 -HKL C13 C14 H14A 109.470 3.000 -HKL C13 C14 H14 109.470 3.000 -HKL H14B C14 H14A 109.470 3.000 -HKL H14B C14 H14 109.470 3.000 -HKL H14A C14 H14 109.470 3.000 -HKL C12 C15 C16 117.000 3.000 -HKL C12 C15 N2 108.000 3.000 -HKL C16 C15 N2 108.000 3.000 -HKL C15 C16 H16 120.000 3.000 -HKL C15 C16 C17 120.000 3.000 -HKL H16 C16 C17 120.000 3.000 -HKL C16 C17 C18 117.000 3.000 -HKL C16 C17 N3 108.000 3.000 -HKL C18 C17 N3 108.000 3.000 -HKL C17 C18 C20 108.000 3.000 -HKL C17 C18 C19 126.000 3.000 -HKL C20 C18 C19 108.000 3.000 -HKL C18 C20 C21 108.000 3.000 -HKL C18 C20 C23 108.000 3.000 -HKL C21 C20 C23 108.000 3.000 -HKL C18 C19 H19B 109.470 3.000 -HKL C18 C19 H19A 109.470 3.000 -HKL C18 C19 H19 109.470 3.000 -HKL H19B C19 H19A 109.470 3.000 -HKL H19B C19 H19 109.470 3.000 -HKL H19A C19 H19 109.470 3.000 +HKL C1 N1 C7 105.796 3.00 +HKL N1 C1 C34 122.477 3.00 +HKL N1 C1 C2 109.291 1.50 +HKL C34 C1 C2 128.232 3.00 +HKL C1 C2 C4 108.186 3.00 +HKL C1 C2 C3 126.778 1.50 +HKL C4 C2 C3 125.036 3.00 +HKL N1 C7 C4 109.294 2.29 +HKL N1 C7 C8 121.757 3.00 +HKL C4 C7 C8 128.949 3.00 +HKL C5 C6 H6 119.970 1.50 +HKL C5 C6 H6A 119.970 1.50 +HKL H6 C6 H6A 120.061 1.50 +HKL C6 C5 C4 127.109 3.00 +HKL C6 C5 H5 116.872 2.59 +HKL C4 C5 H5 116.019 1.61 +HKL C5 C4 C2 125.770 3.00 +HKL C5 C4 C7 126.798 3.00 +HKL C2 C4 C7 107.432 3.00 +HKL C2 C3 H3 109.572 1.50 +HKL C2 C3 H3A 109.572 1.50 +HKL C2 C3 H3B 109.572 1.50 +HKL H3 C3 H3A 109.322 1.87 +HKL H3 C3 H3B 109.322 1.87 +HKL H3A C3 H3B 109.322 1.87 +HKL C15 N2 C9 105.249 3.00 +HKL O1 C21 C20 129.957 1.50 +HKL O1 C21 C22 124.226 1.50 +HKL C20 C21 C22 105.816 1.50 +HKL C21 C20 C23 108.596 3.00 +HKL C21 C20 C18 143.238 2.44 +HKL C23 C20 C18 108.166 3.00 +HKL C20 C23 C24 112.932 3.00 +HKL C20 C23 N3 108.723 3.00 +HKL C24 C23 N3 138.344 3.00 +HKL C23 C24 C22 105.808 1.50 +HKL C23 C24 C25 128.307 3.00 +HKL C22 C24 C25 125.885 3.00 +HKL C24 C22 C21 105.536 1.50 +HKL C24 C22 H22 110.721 1.50 +HKL C24 C22 H22A 110.721 1.50 +HKL C21 C22 H22 110.465 1.50 +HKL C21 C22 H22A 110.465 1.50 +HKL H22 C22 H22A 108.910 1.50 +HKL C20 C18 C19 126.034 2.54 +HKL C20 C18 C17 107.688 3.00 +HKL C19 C18 C17 126.278 3.00 +HKL C18 C19 H19 109.553 1.50 +HKL C18 C19 H19A 109.553 1.50 +HKL C18 C19 H19B 109.553 1.50 +HKL H19 C19 H19A 109.464 1.50 +HKL H19 C19 H19B 109.464 1.50 +HKL H19A C19 H19B 109.464 1.50 +HKL C18 C17 N3 109.090 1.50 +HKL C18 C17 C16 128.332 3.00 +HKL N3 C17 C16 122.578 3.00 +HKL C23 N3 C17 106.332 3.00 +HKL C17 C16 C15 124.237 3.00 +HKL C17 C16 H16 117.882 3.00 +HKL C15 C16 H16 117.882 3.00 +HKL N2 C15 C16 122.751 3.00 +HKL N2 C15 C12 108.743 1.50 +HKL C16 C15 C12 128.506 3.00 +HKL C15 C12 C13 125.476 3.00 +HKL C15 C12 C10 108.632 3.00 +HKL C13 C12 C10 125.891 1.50 +HKL C12 C13 C14 112.705 1.50 +HKL C12 C13 H13 109.068 1.50 +HKL C12 C13 H13A 109.068 1.50 +HKL C14 C13 H13 108.996 1.50 +HKL C14 C13 H13A 108.996 1.50 +HKL H13 C13 H13A 107.849 1.50 +HKL C13 C14 H14 109.532 1.50 +HKL C13 C14 H14A 109.532 1.50 +HKL C13 C14 H14B 109.532 1.50 +HKL H14 C14 H14A 109.323 2.47 +HKL H14 C14 H14B 109.323 2.47 +HKL H14A C14 H14B 109.323 2.47 +HKL C12 C10 C9 108.632 3.00 +HKL C12 C10 C11 124.744 3.00 +HKL C9 C10 C11 126.624 1.50 +HKL C10 C11 H11 109.572 1.50 +HKL C10 C11 H11A 109.572 1.50 +HKL C10 C11 H11B 109.572 1.50 +HKL H11 C11 H11A 109.322 1.87 +HKL H11 C11 H11B 109.322 1.87 +HKL H11A C11 H11B 109.322 1.87 +HKL C10 C9 N2 108.743 1.50 +HKL C10 C9 C8 128.506 3.00 +HKL N2 C9 C8 122.751 3.00 +HKL C7 C8 C9 124.237 3.00 +HKL C7 C8 H8 117.882 3.00 +HKL C9 C8 H8 117.882 3.00 +HKL C1 C34 C33 126.280 3.00 +HKL C1 C34 H34 116.999 3.00 +HKL C33 C34 H34 116.721 1.50 +HKL C33 N4 C25 108.091 1.50 +HKL N4 C25 C24 120.852 1.50 +HKL N4 C25 C26 113.172 1.50 +HKL C24 C25 C26 125.976 1.50 +HKL C34 C33 N4 124.242 1.50 +HKL C34 C33 C31 122.183 2.05 +HKL N4 C33 C31 113.574 1.50 +HKL C33 C31 C32 112.951 1.50 +HKL C33 C31 C26 101.953 1.50 +HKL C33 C31 H33 110.632 3.00 +HKL C32 C31 C26 112.414 1.50 +HKL C32 C31 H33 106.927 3.00 +HKL C26 C31 H33 110.907 3.00 +HKL C31 C32 H32 109.886 1.50 +HKL C31 C32 H32A 109.886 1.50 +HKL C31 C32 H32B 109.886 1.50 +HKL H32 C32 H32A 109.374 2.18 +HKL H32 C32 H32B 109.374 2.18 +HKL H32A C32 H32B 109.374 2.18 +HKL C25 C26 C31 101.706 1.50 +HKL C25 C26 C27 112.476 3.00 +HKL C25 C26 H341 110.823 3.00 +HKL C31 C26 C27 112.326 3.00 +HKL C31 C26 H341 110.493 3.00 +HKL C27 C26 H341 108.352 2.14 +HKL C26 C27 C28 114.776 1.50 +HKL C26 C27 H27 108.647 1.50 +HKL C26 C27 H27A 108.647 1.50 +HKL C28 C27 H27 108.901 1.50 +HKL C28 C27 H27A 108.901 1.50 +HKL H27 C27 H27A 107.711 1.50 +HKL C27 C28 C29 112.753 3.00 +HKL C27 C28 H28 108.907 1.50 +HKL C27 C28 H28A 108.907 1.50 +HKL C29 C28 H28 108.908 1.50 +HKL C29 C28 H28A 108.908 1.50 +HKL H28 C28 H28A 107.539 1.50 +HKL C28 C29 O4 125.479 1.50 +HKL C28 C29 O2 111.429 1.71 +HKL O4 C29 O2 123.102 1.50 +HKL C29 O2 C30 115.992 2.02 +HKL O2 C30 H30 109.391 1.50 +HKL O2 C30 H30A 109.391 1.50 +HKL O2 C30 H30B 109.391 1.50 +HKL H30 C30 H30A 109.526 2.98 +HKL H30 C30 H30B 109.526 2.98 +HKL H30A C30 H30B 109.526 2.98 +HKL N1 FE N2 89.928 5.674 +HKL N1 FE N4 89.928 5.674 +HKL N1 FE N3 175.096 7.507 +HKL N2 FE N4 175.096 7.507 +HKL N2 FE N3 89.928 5.674 +HKL N4 FE N3 89.928 5.674 loop_ _chem_comp_tor.comp_id @@ -457,54 +532,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HKL var_1 O4 C29 O2 C30 9.138 20.000 1 -HKL var_2 C29 O2 C30 H30 -109.313 20.000 1 -HKL var_3 O4 C29 C28 C27 -2.673 20.000 3 -HKL var_4 C29 C28 C27 C26 -165.193 20.000 3 -HKL var_5 C28 C27 C26 C31 52.623 20.000 3 -HKL var_6 C27 C26 C25 C24 90.000 20.000 3 -HKL var_7 C26 C25 C24 C22 0.000 20.000 1 -HKL CONST_1 C25 C24 C22 C21 180.000 0.000 0 -HKL CONST_2 C24 C22 C21 O1 180.000 0.000 0 -HKL CONST_3 C22 C21 C20 C18 180.000 0.000 0 -HKL var_8 C27 C26 C31 C33 90.000 20.000 3 -HKL var_9 C26 C31 C32 H32 -45.968 20.000 3 -HKL var_10 C26 C31 C33 N4 30.000 20.000 3 -HKL var_11 C31 C33 C34 C1 180.000 20.000 1 -HKL var_12 C33 C34 C1 N1 0.000 20.000 1 -HKL CONST_4 C34 C1 C2 C4 180.000 0.000 0 -HKL CONST_5 C31 C33 N4 FE 180.000 0.000 0 -HKL CONST_6 C33 N4 C25 C26 0.000 0.000 0 -HKL var_13 C33 N4 FE N1 0.000 20.000 1 -HKL var_14 C1 N1 FE N4 0.000 20.000 1 -HKL CONST_7 FE N1 C1 C34 0.000 0.000 0 -HKL CONST_8 FE N1 C7 C8 0.000 0.000 0 -HKL var_15 C23 N3 FE N4 0.000 20.000 1 -HKL CONST_9 FE N3 C23 C20 180.000 0.000 0 -HKL CONST_10 N3 C23 C24 C25 0.000 0.000 0 -HKL var_16 C9 N2 FE N1 0.000 20.000 1 -HKL CONST_11 FE N2 C15 C12 180.000 0.000 0 -HKL CONST_12 FE N2 C9 C10 180.000 0.000 0 -HKL var_17 N2 C9 C8 C7 0.000 20.000 1 -HKL var_18 C9 C8 C7 C4 180.000 20.000 1 -HKL CONST_13 C8 C7 C4 C2 180.000 0.000 0 -HKL var_19 C7 C4 C5 C6 102.983 20.000 1 -HKL CONST_14 C4 C5 C6 H6 -0.017 0.000 0 -HKL CONST_15 C7 C4 C2 C3 180.000 0.000 0 -HKL var_20 C4 C2 C3 H3 111.671 20.000 1 -HKL CONST_16 N2 C9 C10 C12 0.000 0.000 0 -HKL var_21 C9 C10 C11 H11 82.112 20.000 1 -HKL CONST_17 C9 C10 C12 C15 0.000 0.000 0 -HKL var_22 C10 C12 C13 C14 -87.126 20.000 2 -HKL var_23 C12 C13 C14 H14 97.569 20.000 3 -HKL CONST_18 C10 C12 C15 C16 180.000 0.000 0 -HKL var_24 C12 C15 C16 C17 180.000 20.000 1 -HKL var_25 C15 C16 C17 C18 180.000 20.000 1 -HKL CONST_19 C16 C17 N3 FE 0.000 0.000 0 -HKL CONST_20 C16 C17 C18 C19 0.000 0.000 0 -HKL CONST_21 C17 C18 C20 C21 180.000 0.000 0 -HKL CONST_22 C18 C20 C23 N3 0.000 0.000 0 -HKL var_26 C17 C18 C19 H19 66.083 20.000 1 +HKL const_27 C2 C1 N1 C7 0.000 0.0 1 +HKL const_55 C4 C7 N1 C1 0.000 0.0 1 +HKL sp2_sp2_41 C23 C20 C21 C22 0.000 5.0 1 +HKL sp2_sp2_44 C18 C20 C21 O1 0.000 5.0 1 +HKL sp2_sp3_28 O1 C21 C22 C24 180.000 20.0 6 +HKL const_15 C21 C20 C23 C24 0.000 0.0 1 +HKL const_18 C18 C20 C23 N3 0.000 0.0 1 +HKL const_65 C17 C18 C20 C23 0.000 0.0 1 +HKL const_68 C19 C18 C20 C21 0.000 0.0 1 +HKL sp2_sp2_45 C20 C23 C24 C22 0.000 5.0 1 +HKL sp2_sp2_48 N3 C23 C24 C25 0.000 5.0 1 +HKL const_19 C20 C23 N3 C17 0.000 0.0 1 +HKL sp2_sp3_1 C23 C24 C22 C21 0.000 20.0 6 +HKL sp2_sp2_93 C22 C24 C25 C26 180.000 5.0 2 +HKL sp2_sp2_96 C23 C24 C25 N4 180.000 5.0 2 +HKL sp2_sp3_31 C20 C18 C19 H19 150.000 20.0 6 +HKL const_23 N3 C17 C18 C20 0.000 0.0 1 +HKL const_26 C16 C17 C18 C19 0.000 0.0 1 +HKL const_21 C18 C17 N3 C23 0.000 0.0 1 +HKL sp2_sp2_69 C15 C16 C17 C18 180.000 5.0 2 +HKL sp2_sp2_72 H16 C16 C17 N3 180.000 5.0 2 +HKL sp2_sp2_73 C12 C15 C16 C17 180.000 5.0 2 +HKL sp2_sp2_76 N2 C15 C16 H16 180.000 5.0 2 +HKL const_29 N1 C1 C2 C4 0.000 0.0 1 +HKL const_32 C34 C1 C2 C3 0.000 0.0 1 +HKL sp2_sp2_51 C2 C1 C34 C33 180.000 5.0 2 +HKL sp2_sp2_54 N1 C1 C34 H34 180.000 5.0 2 +HKL const_sp2_sp2_3 C10 C12 C15 N2 0.000 0.0 1 +HKL const_sp2_sp2_6 C13 C12 C15 C16 0.000 0.0 1 +HKL sp2_sp3_38 C15 C12 C13 C14 -90.000 20.0 6 +HKL const_sp2_sp2_7 C9 C10 C12 C15 0.000 0.0 1 +HKL const_10 C11 C10 C12 C13 0.000 0.0 1 +HKL sp3_sp3_10 C12 C13 C14 H14 180.000 10.0 3 +HKL sp2_sp3_43 C12 C10 C11 H11 150.000 20.0 6 +HKL const_11 C12 C10 C9 N2 0.000 0.0 1 +HKL const_14 C11 C10 C9 C8 0.000 0.0 1 +HKL sp2_sp2_83 C7 C8 C9 C10 180.000 5.0 2 +HKL sp2_sp2_86 H8 C8 C9 N2 180.000 5.0 2 +HKL sp2_sp2_87 C31 C33 C34 C1 180.000 5.0 2 +HKL sp2_sp2_90 N4 C33 C34 H34 180.000 5.0 2 +HKL sp2_sp2_91 C26 C25 N4 C33 0.000 5.0 1 +HKL sp2_sp2_49 C31 C33 N4 C25 0.000 5.0 1 +HKL const_33 C1 C2 C4 C7 0.000 0.0 1 +HKL const_36 C3 C2 C4 C5 0.000 0.0 1 +HKL sp2_sp3_19 C1 C2 C3 H3 150.000 20.0 6 +HKL sp2_sp3_14 N4 C25 C26 C27 120.000 20.0 6 +HKL sp2_sp3_11 C34 C33 C31 C32 -60.000 20.0 6 +HKL sp3_sp3_19 C33 C31 C32 H32 180.000 10.0 3 +HKL sp3_sp3_5 C27 C26 C31 C32 60.000 10.0 3 +HKL sp3_sp3_28 C25 C26 C27 C28 180.000 10.0 3 +HKL sp3_sp3_37 C26 C27 C28 C29 180.000 10.0 3 +HKL sp2_sp3_50 O4 C29 C28 C27 120.000 20.0 6 +HKL sp2_sp2_97 C28 C29 O2 C30 180.000 5.0 2 +HKL sp3_sp3_47 H30 C30 O2 C29 -60.000 20.0 3 +HKL sp2_sp2_79 C4 C7 C8 C9 180.000 5.0 2 +HKL sp2_sp2_82 N1 C7 C8 H8 180.000 5.0 2 +HKL const_37 C2 C4 C7 N1 0.000 0.0 1 +HKL const_40 C5 C4 C7 C8 0.000 0.0 1 +HKL sp2_sp2_57 C4 C5 C6 H6 180.000 5.0 2 +HKL sp2_sp2_60 H5 C5 C6 H6A 180.000 5.0 2 +HKL sp2_sp2_61 C2 C4 C5 C6 180.000 5.0 2 +HKL sp2_sp2_64 C7 C4 C5 H5 180.000 5.0 2 +HKL const_sp2_sp2_1 C12 C15 N2 C9 0.000 0.0 1 +HKL const_77 C10 C9 N2 C15 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -514,86 +605,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HKL chir_01 C31 C33 C32 C26 negativ -HKL chir_02 C26 C25 C31 C27 positiv -HKL chir_03 FE N4 N2 N1 cross2 +HKL chir_1 C31 C33 C26 C32 positive +HKL chir_2 C26 C25 C31 C27 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HKL plan-1 N1 0.020 -HKL plan-1 C1 0.020 -HKL plan-1 C7 0.020 -HKL plan-1 FE 0.020 -HKL plan-1 C2 0.020 -HKL plan-1 C4 0.020 -HKL plan-1 C34 0.020 -HKL plan-1 C3 0.020 -HKL plan-1 C8 0.020 -HKL plan-1 C5 0.020 -HKL plan-1 H34 0.020 -HKL plan-1 H8 0.020 -HKL plan-1 H5 0.020 -HKL plan-2 C6 0.020 -HKL plan-2 C5 0.020 -HKL plan-2 H6 0.020 -HKL plan-2 H6A 0.020 -HKL plan-2 C4 0.020 -HKL plan-2 H5 0.020 -HKL plan-3 N2 0.020 -HKL plan-3 C15 0.020 -HKL plan-3 C9 0.020 -HKL plan-3 FE 0.020 -HKL plan-3 C12 0.020 -HKL plan-3 C10 0.020 -HKL plan-3 C16 0.020 -HKL plan-3 C13 0.020 -HKL plan-3 C11 0.020 -HKL plan-3 C8 0.020 -HKL plan-3 H16 0.020 -HKL plan-3 H8 0.020 -HKL plan-4 C21 0.020 -HKL plan-4 O1 0.020 -HKL plan-4 C20 0.020 -HKL plan-4 C22 0.020 -HKL plan-4 C24 0.020 -HKL plan-4 C23 0.020 -HKL plan-4 C18 0.020 -HKL plan-4 C17 0.020 -HKL plan-4 N3 0.020 -HKL plan-4 C25 0.020 -HKL plan-4 C19 0.020 -HKL plan-4 C16 0.020 -HKL plan-4 FE 0.020 -HKL plan-4 H16 0.020 -HKL plan-5 C16 0.020 -HKL plan-5 C17 0.020 -HKL plan-5 C15 0.020 -HKL plan-5 H16 0.020 -HKL plan-6 C8 0.020 -HKL plan-6 C7 0.020 -HKL plan-6 C9 0.020 -HKL plan-6 H8 0.020 -HKL plan-7 C34 0.020 -HKL plan-7 C1 0.020 -HKL plan-7 C33 0.020 -HKL plan-7 H34 0.020 -HKL plan-8 N4 0.020 -HKL plan-8 FE 0.020 -HKL plan-8 C25 0.020 -HKL plan-8 C33 0.020 -HKL plan-9 C25 0.020 -HKL plan-9 C24 0.020 -HKL plan-9 N4 0.020 -HKL plan-9 C26 0.020 +HKL plan-1 C1 0.020 +HKL plan-1 C2 0.020 +HKL plan-1 C3 0.020 +HKL plan-1 C34 0.020 +HKL plan-1 C4 0.020 +HKL plan-1 C5 0.020 +HKL plan-1 C7 0.020 +HKL plan-1 C8 0.020 +HKL plan-1 N1 0.020 +HKL plan-2 C16 0.020 +HKL plan-2 C17 0.020 +HKL plan-2 C18 0.020 +HKL plan-2 C19 0.020 +HKL plan-2 C20 0.020 +HKL plan-2 C21 0.020 +HKL plan-2 C23 0.020 +HKL plan-2 C24 0.020 +HKL plan-2 N3 0.020 +HKL plan-3 C10 0.020 +HKL plan-3 C11 0.020 +HKL plan-3 C12 0.020 +HKL plan-3 C13 0.020 +HKL plan-3 C15 0.020 +HKL plan-3 C16 0.020 +HKL plan-3 C8 0.020 +HKL plan-3 C9 0.020 +HKL plan-3 N2 0.020 +HKL plan-4 C5 0.020 +HKL plan-4 C6 0.020 +HKL plan-4 H6 0.020 +HKL plan-4 H6A 0.020 +HKL plan-5 C4 0.020 +HKL plan-5 C5 0.020 +HKL plan-5 C6 0.020 +HKL plan-5 H5 0.020 +HKL plan-6 C20 0.020 +HKL plan-6 C21 0.020 +HKL plan-6 C22 0.020 +HKL plan-6 O1 0.020 +HKL plan-7 C22 0.020 +HKL plan-7 C23 0.020 +HKL plan-7 C24 0.020 +HKL plan-7 C25 0.020 +HKL plan-8 C15 0.020 +HKL plan-8 C16 0.020 +HKL plan-8 C17 0.020 +HKL plan-8 H16 0.020 +HKL plan-9 C7 0.020 +HKL plan-9 C8 0.020 +HKL plan-9 C9 0.020 +HKL plan-9 H8 0.020 +HKL plan-10 C1 0.020 HKL plan-10 C33 0.020 HKL plan-10 C34 0.020 -HKL plan-10 N4 0.020 -HKL plan-10 C31 0.020 HKL plan-10 H34 0.020 -HKL plan-11 C29 0.020 -HKL plan-11 C28 0.020 -HKL plan-11 O4 0.020 -HKL plan-11 O2 0.020 +HKL plan-11 C24 0.020 +HKL plan-11 C25 0.020 +HKL plan-11 C26 0.020 +HKL plan-11 N4 0.020 +HKL plan-12 C31 0.020 +HKL plan-12 C33 0.020 +HKL plan-12 C34 0.020 +HKL plan-12 N4 0.020 +HKL plan-13 C28 0.020 +HKL plan-13 C29 0.020 +HKL plan-13 O2 0.020 +HKL plan-13 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HKL ring-1 N1 YES +HKL ring-1 C1 YES +HKL ring-1 C2 YES +HKL ring-1 C7 YES +HKL ring-1 C4 YES +HKL ring-2 C21 NO +HKL ring-2 C20 NO +HKL ring-2 C23 NO +HKL ring-2 C24 NO +HKL ring-2 C22 NO +HKL ring-3 C20 YES +HKL ring-3 C23 YES +HKL ring-3 C18 YES +HKL ring-3 C17 YES +HKL ring-3 N3 YES +HKL ring-4 N2 YES +HKL ring-4 C15 YES +HKL ring-4 C12 YES +HKL ring-4 C10 YES +HKL ring-4 C9 YES +HKL ring-5 N4 NO +HKL ring-5 C25 NO +HKL ring-5 C33 NO +HKL ring-5 C31 NO +HKL ring-5 C26 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HKL acedrg 289 "dictionary generator" +HKL acedrg_database 12 "data source" +HKL rdkit 2019.09.1 "Chemoinformatics tool" +HKL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HKL servalcat 0.4.62 'optimization tool' diff --git a/h/HNI.cif b/h/HNI.cif index c76f00c3c1..ad6da6ad5d 100644 --- a/h/HNI.cif +++ b/h/HNI.cif @@ -7,91 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HNI HNI 'PROTOPORPHYRIN IX CONTAINING NI(II) ' NON-POLYMER 73 43 . +HNI HNI "PROTOPORPHYRIN IX CONTAINING NI(II)" NON-POLYMER 72 42 . data_comp_HNI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HNI O2D O OC -0.500 0.000 0.000 0.000 -HNI CGD C C 0.000 -0.077 -0.216 -1.230 -HNI O1D O OC -0.500 0.926 -0.221 -1.977 -HNI CBD C CH2 0.000 -1.415 -0.495 -1.877 -HNI HBD1 H H 0.000 -1.218 -1.169 -2.714 -HNI HBD2 H H 0.000 -1.779 0.460 -2.259 -HNI CAD C CH2 0.000 -2.457 -1.107 -0.969 -HNI HAD1 H H 0.000 -2.512 -0.566 -0.022 -HNI HAD2 H H 0.000 -2.233 -2.158 -0.774 -HNI C3D C CR5 0.000 -3.774 -0.999 -1.689 -HNI C2D C CR5 0.000 -4.593 0.063 -1.746 -HNI CMD C CH3 0.000 -4.595 1.286 -0.864 -HNI HMD3 H H 0.000 -4.565 2.157 -1.467 -HNI HMD2 H H 0.000 -5.475 1.296 -0.275 -HNI HMD1 H H 0.000 -3.747 1.267 -0.230 -HNI C1D C CR5 0.000 -5.591 -0.249 -2.733 -HNI CHD C C1 0.000 -6.613 0.613 -3.026 -HNI HHD H H 0.000 -6.643 1.576 -2.546 -HNI C4D C CR5 0.000 -4.260 -1.966 -2.636 -HNI CHA C C1 0.000 -3.580 -3.179 -2.826 -HNI HHA H H 0.000 -2.846 -3.498 -2.106 -HNI ND N NR5 0.000 -5.388 -1.510 -3.354 -HNI NI NI NI 0.000 -6.250 -2.445 -4.674 -HNI NB N NR5 0.000 -7.223 -3.243 -6.115 -HNI C4B C CR5 0.000 -8.429 -2.936 -6.652 -HNI C3B C CR5 0.000 -8.849 -3.879 -7.686 -HNI CAB C C1 0.000 -10.276 -4.121 -8.121 -HNI HAB H H 0.000 -11.055 -4.170 -7.378 -HNI CBB C C2 0.000 -10.610 -4.286 -9.488 -HNI HBB2 H H 0.000 -11.643 -4.462 -9.814 -HNI HBB1 H H 0.000 -9.849 -4.244 -10.278 -HNI C2B C CR5 0.000 -7.802 -4.744 -7.784 -HNI CMB C CH3 0.000 -7.604 -5.955 -8.644 -HNI HMB3 H H 0.000 -6.745 -5.820 -9.248 -HNI HMB2 H H 0.000 -7.474 -6.806 -8.028 -HNI HMB1 H H 0.000 -8.453 -6.090 -9.261 -HNI C1B C CR5 0.000 -6.819 -4.306 -6.842 -HNI CHB C C1 0.000 -5.649 -4.967 -6.697 -HNI HHB H H 0.000 -5.387 -5.716 -7.425 -HNI NC N NR5 0.000 -7.580 -0.908 -4.625 -HNI C4C C CR5 0.000 -7.596 0.278 -3.915 -HNI C3C C CR5 0.000 -8.721 1.109 -4.276 -HNI CAC C C1 0.000 -8.991 2.459 -3.708 -HNI HAC H H 0.000 -8.777 2.659 -2.672 -HNI CBC C C2 0.000 -9.519 3.459 -4.512 -HNI HBC2 H H 0.000 -9.724 4.455 -4.116 -HNI HBC1 H H 0.000 -9.746 3.279 -5.564 -HNI C2C C CR5 0.000 -9.433 0.379 -5.187 -HNI CMC C CH3 0.000 -10.797 0.564 -5.789 -HNI HMC3 H H 0.000 -10.739 0.435 -6.839 -HNI HMC2 H H 0.000 -11.462 -0.151 -5.381 -HNI HMC1 H H 0.000 -11.149 1.539 -5.572 -HNI C1C C CR5 0.000 -8.739 -0.874 -5.346 -HNI CHC C C1 0.000 -9.186 -1.865 -6.223 -HNI HHC H H 0.000 -10.195 -1.788 -6.591 -HNI NA N NR5 0.000 -4.934 -3.720 -4.751 -HNI C4A C CR5 0.000 -4.791 -4.729 -5.678 -HNI C3A C CR5 0.000 -3.584 -5.512 -5.506 -HNI CMA C CH3 0.000 -3.125 -6.605 -6.435 -HNI HMA3 H H 0.000 -2.195 -6.336 -6.863 -HNI HMA2 H H 0.000 -3.016 -7.508 -5.892 -HNI HMA1 H H 0.000 -3.842 -6.739 -7.203 -HNI C2A C CR5 0.000 -2.984 -5.016 -4.399 -HNI C1A C CR5 0.000 -3.843 -3.962 -3.921 -HNI CAA C CH2 0.000 -1.642 -5.310 -3.824 -HNI HAA1 H H 0.000 -1.392 -4.501 -3.134 -HNI HAA2 H H 0.000 -0.923 -5.321 -4.646 -HNI CBA C CH2 0.000 -1.595 -6.605 -3.108 -HNI HBA1 H H 0.000 -1.429 -7.432 -3.801 -HNI HBA2 H H 0.000 -2.517 -6.779 -2.549 -HNI CGA C C 0.000 -0.431 -6.510 -2.146 -HNI O1A O OC -0.500 0.272 -5.478 -2.074 -HNI O2A O OC -0.500 -0.229 -7.522 -1.439 +HNI NI NI NI NI 2.00 25.954 6.879 27.427 +HNI CHA CHA C C1 0 26.599 7.251 30.727 +HNI CHB CHB C C1 0 27.627 3.923 27.428 +HNI CHC CHC C C1 0 25.557 6.677 24.063 +HNI CHD CHD C C1 0 23.901 9.598 27.523 +HNI NA NA N NRD5 0 26.927 5.754 28.850 +HNI C1A C1A C CR5 0 27.160 6.117 30.140 +HNI C2A C2A C CR5 0 28.006 5.200 30.735 +HNI C3A C3A C CR5 0 28.288 4.249 29.799 +HNI C4A C4A C CR5 0 27.614 4.594 28.651 +HNI CMA CMA C CH3 0 29.181 3.051 30.000 +HNI CAA CAA C CH2 0 28.511 5.237 32.156 +HNI CBA CBA C CH2 0 27.594 4.540 33.158 +HNI CGA CGA C C 0 28.132 4.497 34.585 +HNI O1A O1A O O 0 28.976 3.621 34.867 +HNI O2A O2A O OC -1 27.701 5.341 35.400 +HNI NB NB N NRD5 -1 26.495 5.506 25.987 +HNI C1B C1B C CR5 0 27.211 4.362 26.169 +HNI C2B C2B C CR5 0 27.475 3.760 24.939 +HNI C3B C3B C CR5 0 26.866 4.537 23.936 +HNI C4B C4B C CR5 0 26.305 5.620 24.612 +HNI CMB CMB C CH3 0 28.254 2.495 24.691 +HNI CAB CAB C C1 0 26.959 4.240 22.480 +HNI CBB CBB C C2 0 26.996 5.022 21.426 +HNI NC NC N NRD5 0 24.900 7.949 26.019 +HNI C1C C1C C CR5 0 24.880 7.733 24.675 +HNI C2C C2C C CR5 0 24.097 8.699 24.044 +HNI C3C C3C C CR5 0 23.582 9.553 25.035 +HNI C4C C4C C CR5 0 24.125 9.089 26.231 +HNI CMC CMC C CH3 0 23.818 8.829 22.570 +HNI CAC CAC C C1 0 22.747 10.750 24.753 +HNI CBC CBC C C2 0 22.710 11.930 25.325 +HNI ND ND N NRD5 -1 25.367 8.226 28.875 +HNI C1D C1D C CR5 0 24.446 9.225 28.753 +HNI C2D C2D C CR5 0 24.165 9.751 29.994 +HNI C3D C3D C CR5 0 24.934 9.084 30.901 +HNI C4D C4D C CR5 0 25.684 8.161 30.198 +HNI CMD CMD C CH3 0 23.204 10.867 30.320 +HNI CAD CAD C CH2 0 24.974 9.319 32.391 +HNI CBD CBD C CH2 0 26.040 10.312 32.844 +HNI CGD CGD C C 0 26.140 10.484 34.357 +HNI O1D O1D O O 0 27.003 9.817 34.966 +HNI O2D O2D O OC -1 25.355 11.282 34.910 +HNI HHA HHA H H 0 26.834 7.399 31.631 +HNI HHB HHB H H 0 28.042 3.074 27.441 +HNI HHC HHC H H 0 25.486 6.648 23.123 +HNI HHD HHD H H 0 23.289 10.317 27.551 +HNI HMA1 HMA1 H H 0 28.896 2.322 29.428 +HNI HMA2 HMA2 H H 0 29.137 2.752 30.922 +HNI HMA3 HMA3 H H 0 30.097 3.289 29.783 +HNI HAA1 HAA1 H H 0 28.629 6.171 32.437 +HNI HAA2 HAA2 H H 0 29.400 4.824 32.203 +HNI HBA1 HBA1 H H 0 27.439 3.616 32.854 +HNI HBA2 HBA2 H H 0 26.724 5.000 33.164 +HNI HMB1 HMB1 H H 0 27.832 1.978 23.987 +HNI HMB2 HMB2 H H 0 28.281 1.953 25.494 +HNI HMB3 HMB3 H H 0 29.161 2.719 24.425 +HNI HAB HAB H H 0 27.097 3.334 22.254 +HNI HBB1 HBB1 H H 0 27.073 4.645 20.566 +HNI HBB2 HBB2 H H 0 26.935 5.957 21.526 +HNI HMC1 HMC1 H H 0 22.903 9.119 22.429 +HNI HMC2 HMC2 H H 0 23.940 7.975 22.128 +HNI HMC3 HMC3 H H 0 24.424 9.480 22.181 +HNI HAC HAC H H 0 22.212 10.707 23.976 +HNI HBC1 HBC1 H H 0 22.125 12.593 24.997 +HNI HBC2 HBC2 H H 0 23.255 12.111 26.072 +HNI HMD1 HMD1 H H 0 22.692 10.641 31.113 +HNI HMD2 HMD2 H H 0 22.588 11.007 29.586 +HNI HMD3 HMD3 H H 0 23.701 11.685 30.482 +HNI HAD1 HAD1 H H 0 25.131 8.464 32.849 +HNI HAD2 HAD2 H H 0 24.099 9.633 32.703 +HNI HBD1 HBD1 H H 0 25.847 11.190 32.441 +HNI HBD2 HBD2 H H 0 26.915 10.016 32.503 loop_ _chem_comp_tree.comp_id @@ -99,177 +101,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HNI O2D n/a CGD START -HNI CGD O2D CBD . -HNI O1D CGD . . -HNI CBD CGD CAD . -HNI HBD1 CBD . . -HNI HBD2 CBD . . -HNI CAD CBD C3D . -HNI HAD1 CAD . . -HNI HAD2 CAD . . -HNI C3D CAD C4D . -HNI C2D C3D C1D . -HNI CMD C2D HMD1 . -HNI HMD3 CMD . . -HNI HMD2 CMD . . -HNI HMD1 CMD . . -HNI C1D C2D CHD . -HNI CHD C1D HHD . -HNI HHD CHD . . -HNI C4D C3D ND . -HNI CHA C4D HHA . -HNI HHA CHA . . -HNI ND C4D NI . -HNI NI ND NA . -HNI NB NI C4B . -HNI C4B NB C3B . -HNI C3B C4B C2B . -HNI CAB C3B CBB . -HNI HAB CAB . . -HNI CBB CAB HBB1 . -HNI HBB2 CBB . . -HNI HBB1 CBB . . -HNI C2B C3B C1B . -HNI CMB C2B HMB1 . -HNI HMB3 CMB . . -HNI HMB2 CMB . . -HNI HMB1 CMB . . -HNI C1B C2B CHB . -HNI CHB C1B HHB . -HNI HHB CHB . . -HNI NC NI C4C . -HNI C4C NC C3C . -HNI C3C C4C C2C . -HNI CAC C3C CBC . -HNI HAC CAC . . -HNI CBC CAC HBC1 . -HNI HBC2 CBC . . -HNI HBC1 CBC . . -HNI C2C C3C C1C . -HNI CMC C2C HMC1 . -HNI HMC3 CMC . . -HNI HMC2 CMC . . -HNI HMC1 CMC . . -HNI C1C C2C CHC . -HNI CHC C1C HHC . -HNI HHC CHC . . -HNI NA NI C4A . -HNI C4A NA C3A . -HNI C3A C4A C2A . -HNI CMA C3A HMA1 . -HNI HMA3 CMA . . -HNI HMA2 CMA . . -HNI HMA1 CMA . . -HNI C2A C3A CAA . -HNI C1A C2A . . -HNI CAA C2A CBA . -HNI HAA1 CAA . . -HNI HAA2 CAA . . -HNI CBA CAA CGA . -HNI HBA1 CBA . . -HNI HBA2 CBA . . -HNI CGA CBA O2A . -HNI O1A CGA . . -HNI O2A CGA . END -HNI CHA C1A . ADD -HNI CHB C4A . ADD -HNI CHC C4B . ADD -HNI CHD C4C . ADD -HNI NA C1A . ADD -HNI NB C1B . ADD -HNI NC C1C . ADD -HNI ND C1D . ADD +HNI O2D n/a CGD START +HNI CGD O2D CBD . +HNI O1D CGD . . +HNI CBD CGD CAD . +HNI HBD1 CBD . . +HNI HBD2 CBD . . +HNI CAD CBD C3D . +HNI HAD1 CAD . . +HNI HAD2 CAD . . +HNI C3D CAD C4D . +HNI C2D C3D C1D . +HNI CMD C2D HMD1 . +HNI HMD3 CMD . . +HNI HMD2 CMD . . +HNI HMD1 CMD . . +HNI C1D C2D CHD . +HNI CHD C1D HHD . +HNI HHD CHD . . +HNI C4D C3D ND . +HNI CHA C4D HHA . +HNI HHA CHA . . +HNI ND C4D NI . +HNI NI ND NA . +HNI NB NI C4B . +HNI C4B NB C3B . +HNI C3B C4B C2B . +HNI CAB C3B CBB . +HNI HAB CAB . . +HNI CBB CAB HBB1 . +HNI HBB2 CBB . . +HNI HBB1 CBB . . +HNI C2B C3B C1B . +HNI CMB C2B HMB1 . +HNI HMB3 CMB . . +HNI HMB2 CMB . . +HNI HMB1 CMB . . +HNI C1B C2B CHB . +HNI CHB C1B HHB . +HNI HHB CHB . . +HNI NC NI C4C . +HNI C4C NC C3C . +HNI C3C C4C C2C . +HNI CAC C3C CBC . +HNI HAC CAC . . +HNI CBC CAC HBC1 . +HNI HBC2 CBC . . +HNI HBC1 CBC . . +HNI C2C C3C C1C . +HNI CMC C2C HMC1 . +HNI HMC3 CMC . . +HNI HMC2 CMC . . +HNI HMC1 CMC . . +HNI C1C C2C CHC . +HNI CHC C1C HHC . +HNI HHC CHC . . +HNI NA NI C4A . +HNI C4A NA C3A . +HNI C3A C4A C2A . +HNI CMA C3A HMA1 . +HNI HMA3 CMA . . +HNI HMA2 CMA . . +HNI HMA1 CMA . . +HNI C2A C3A CAA . +HNI C1A C2A . . +HNI CAA C2A CBA . +HNI HAA1 CAA . . +HNI HAA2 CAA . . +HNI CBA CAA CGA . +HNI HBA1 CBA . . +HNI HBA2 CBA . . +HNI CGA CBA O2A . +HNI O1A CGA . . +HNI O2A CGA . END +HNI CHA C1A . ADD +HNI CHB C4A . ADD +HNI CHC C4B . ADD +HNI CHD C4C . ADD +HNI NA C1A . ADD +HNI NB C1B . ADD +HNI NC C1C . ADD +HNI ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HNI CHA C(C[5a]C[5a]N[5a])2(H) +HNI CHB C(C[5a]C[5a]N[5a])2(H) +HNI CHC C(C[5a]C[5a]N[5a])2(H) +HNI CHD C(C[5a]C[5a]N[5a])2(H) +HNI NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HNI C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HNI C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNI C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI CMA C(C[5a]C[5a]2)(H)3 +HNI CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HNI CBA C(CC[5a]HH)(COO)(H)2 +HNI CGA C(CCHH)(O)2 +HNI O1A O(CCO) +HNI O2A O(CCO) +HNI NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HNI C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HNI C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNI C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HNI C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI CMB C(C[5a]C[5a]2)(H)3 +HNI CAB C(C[5a]C[5a]2)(CHH)(H) +HNI CBB C(CC[5a]H)(H)2 +HNI NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HNI C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HNI C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNI C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HNI C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI CMC C(C[5a]C[5a]2)(H)3 +HNI CAC C(C[5a]C[5a]2)(CHH)(H) +HNI CBC C(CC[5a]H)(H)2 +HNI ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HNI C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNI C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HNI C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HNI CMD C(C[5a]C[5a]2)(H)3 +HNI CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HNI CBD C(CC[5a]HH)(COO)(H)2 +HNI CGD C(CCHH)(O)2 +HNI O1D O(CCO) +HNI O2D O(CCO) +HNI HHA H(CC[5a]2) +HNI HHB H(CC[5a]2) +HNI HHC H(CC[5a]2) +HNI HHD H(CC[5a]2) +HNI HMA1 H(CC[5a]HH) +HNI HMA2 H(CC[5a]HH) +HNI HMA3 H(CC[5a]HH) +HNI HAA1 H(CC[5a]CH) +HNI HAA2 H(CC[5a]CH) +HNI HBA1 H(CCCH) +HNI HBA2 H(CCCH) +HNI HMB1 H(CC[5a]HH) +HNI HMB2 H(CC[5a]HH) +HNI HMB3 H(CC[5a]HH) +HNI HAB H(CC[5a]C) +HNI HBB1 H(CCH) +HNI HBB2 H(CCH) +HNI HMC1 H(CC[5a]HH) +HNI HMC2 H(CC[5a]HH) +HNI HMC3 H(CC[5a]HH) +HNI HAC H(CC[5a]C) +HNI HBC1 H(CCH) +HNI HBC2 H(CCH) +HNI HMD1 H(CC[5a]HH) +HNI HMD2 H(CC[5a]HH) +HNI HMD3 H(CC[5a]HH) +HNI HAD1 H(CC[5a]CH) +HNI HAD2 H(CC[5a]CH) +HNI HBD1 H(CCCH) +HNI HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HNI NA NI single 2.100 0.020 2.100 0.020 -HNI NB NI single 2.100 0.020 2.100 0.020 -HNI NC NI single 2.100 0.020 2.100 0.020 -HNI NI ND single 2.100 0.020 2.100 0.020 -HNI CHA C1A double 1.483 0.020 1.483 0.020 -HNI CHA C4D single 1.483 0.020 1.483 0.020 -HNI HHA CHA single 1.082 0.013 0.975 0.010 -HNI CHB C4A single 1.483 0.020 1.483 0.020 -HNI CHB C1B double 1.483 0.020 1.483 0.020 -HNI HHB CHB single 1.082 0.013 0.975 0.010 -HNI CHC C4B double 1.483 0.020 1.483 0.020 -HNI CHC C1C single 1.483 0.020 1.483 0.020 -HNI HHC CHC single 1.082 0.013 0.975 0.010 -HNI CHD C4C double 1.483 0.020 1.483 0.020 -HNI CHD C1D single 1.483 0.020 1.483 0.020 -HNI HHD CHD single 1.082 0.013 0.975 0.010 -HNI NA C1A single 1.337 0.020 1.337 0.020 -HNI C4A NA double 1.337 0.020 1.337 0.020 -HNI C1A C2A single 1.490 0.020 1.490 0.020 -HNI C2A C3A double 1.490 0.020 1.490 0.020 -HNI CAA C2A single 1.510 0.020 1.510 0.020 -HNI C3A C4A single 1.490 0.020 1.490 0.020 -HNI CMA C3A single 1.506 0.020 1.506 0.020 -HNI HMA1 CMA single 1.089 0.010 0.989 0.005 -HNI HMA2 CMA single 1.089 0.010 0.989 0.005 -HNI HMA3 CMA single 1.089 0.010 0.989 0.005 -HNI CBA CAA single 1.524 0.020 1.524 0.020 -HNI HAA1 CAA single 1.089 0.010 0.989 0.005 -HNI HAA2 CAA single 1.089 0.010 0.989 0.005 -HNI CGA CBA single 1.510 0.020 1.510 0.020 -HNI HBA1 CBA single 1.089 0.010 0.989 0.005 -HNI HBA2 CBA single 1.089 0.010 0.989 0.005 -HNI O1A CGA deloc 1.250 0.020 1.250 0.020 -HNI O2A CGA deloc 1.250 0.020 1.250 0.020 -HNI NB C1B single 1.337 0.020 1.337 0.020 -HNI C4B NB single 1.337 0.020 1.337 0.020 -HNI C1B C2B single 1.490 0.020 1.490 0.020 -HNI C2B C3B double 1.490 0.020 1.490 0.020 -HNI CMB C2B single 1.506 0.020 1.506 0.020 -HNI C3B C4B single 1.490 0.020 1.490 0.020 -HNI CAB C3B single 1.483 0.020 1.483 0.020 -HNI HMB1 CMB single 1.089 0.010 0.989 0.005 -HNI HMB2 CMB single 1.089 0.010 0.989 0.005 -HNI HMB3 CMB single 1.089 0.010 0.989 0.005 -HNI CBB CAB double 1.320 0.020 1.320 0.020 -HNI HAB CAB single 1.082 0.013 0.975 0.010 -HNI HBB1 CBB single 1.082 0.013 0.975 0.010 -HNI HBB2 CBB single 1.082 0.013 0.975 0.010 -HNI NC C1C double 1.337 0.020 1.337 0.020 -HNI C4C NC single 1.337 0.020 1.337 0.020 -HNI C1C C2C single 1.490 0.020 1.490 0.020 -HNI C2C C3C double 1.490 0.020 1.490 0.020 -HNI CMC C2C single 1.506 0.020 1.506 0.020 -HNI C3C C4C single 1.490 0.020 1.490 0.020 -HNI CAC C3C single 1.483 0.020 1.483 0.020 -HNI HMC1 CMC single 1.089 0.010 0.989 0.005 -HNI HMC2 CMC single 1.089 0.010 0.989 0.005 -HNI HMC3 CMC single 1.089 0.010 0.989 0.005 -HNI CBC CAC double 1.320 0.020 1.320 0.020 -HNI HAC CAC single 1.082 0.013 0.975 0.010 -HNI HBC1 CBC single 1.082 0.013 0.975 0.010 -HNI HBC2 CBC single 1.082 0.013 0.975 0.010 -HNI ND C1D single 1.337 0.020 1.337 0.020 -HNI ND C4D single 1.337 0.020 1.337 0.020 -HNI C1D C2D double 1.490 0.020 1.490 0.020 -HNI C2D C3D single 1.490 0.020 1.490 0.020 -HNI CMD C2D single 1.506 0.020 1.506 0.020 -HNI C4D C3D double 1.490 0.020 1.490 0.020 -HNI C3D CAD single 1.510 0.020 1.510 0.020 -HNI HMD1 CMD single 1.089 0.010 0.989 0.005 -HNI HMD2 CMD single 1.089 0.010 0.989 0.005 -HNI HMD3 CMD single 1.089 0.010 0.989 0.005 -HNI CAD CBD single 1.524 0.020 1.524 0.020 -HNI HAD1 CAD single 1.089 0.010 0.989 0.005 -HNI HAD2 CAD single 1.089 0.010 0.989 0.005 -HNI CBD CGD single 1.510 0.020 1.510 0.020 -HNI HBD1 CBD single 1.089 0.010 0.989 0.005 -HNI HBD2 CBD single 1.089 0.010 0.989 0.005 -HNI O1D CGD deloc 1.250 0.020 1.250 0.020 -HNI CGD O2D deloc 1.250 0.020 1.250 0.020 +HNI NI NA SING n 1.91 0.05 1.91 0.05 +HNI NI NB SING n 1.91 0.05 1.91 0.05 +HNI NI NC SING n 1.91 0.05 1.91 0.05 +HNI NI ND SING n 1.91 0.05 1.91 0.05 +HNI CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HNI CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HNI CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +HNI CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +HNI CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HNI CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HNI CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HNI CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HNI NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HNI NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +HNI C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HNI C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HNI C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HNI C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HNI C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HNI CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HNI CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HNI CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HNI CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HNI NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HNI NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HNI C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HNI C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HNI C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HNI C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HNI C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HNI CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HNI NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HNI NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HNI C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HNI C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HNI C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HNI C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HNI C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HNI CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HNI ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HNI ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HNI C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HNI C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HNI C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HNI C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HNI C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HNI CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HNI CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HNI CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HNI CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HNI CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HNI CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HNI CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HNI CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HNI CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HNI CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HNI CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HNI CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HNI CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HNI CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +HNI CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +HNI CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HNI CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +HNI CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +HNI CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HNI CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HNI CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HNI CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HNI CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +358,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HNI O2D CGD O1D 123.000 3.000 -HNI O2D CGD CBD 118.500 3.000 -HNI O1D CGD CBD 118.500 3.000 -HNI CGD CBD HBD1 109.470 3.000 -HNI CGD CBD HBD2 109.470 3.000 -HNI CGD CBD CAD 109.470 3.000 -HNI HBD1 CBD HBD2 107.900 3.000 -HNI HBD1 CBD CAD 109.470 3.000 -HNI HBD2 CBD CAD 109.470 3.000 -HNI CBD CAD HAD1 109.470 3.000 -HNI CBD CAD HAD2 109.470 3.000 -HNI CBD CAD C3D 109.470 3.000 -HNI HAD1 CAD HAD2 107.900 3.000 -HNI HAD1 CAD C3D 109.470 3.000 -HNI HAD2 CAD C3D 109.470 3.000 -HNI CAD C3D C2D 126.000 3.000 -HNI CAD C3D C4D 126.000 3.000 -HNI C2D C3D C4D 108.000 3.000 -HNI C3D C2D CMD 126.000 3.000 -HNI C3D C2D C1D 108.000 3.000 -HNI CMD C2D C1D 126.000 3.000 -HNI C2D CMD HMD3 109.470 3.000 -HNI C2D CMD HMD2 109.470 3.000 -HNI C2D CMD HMD1 109.470 3.000 -HNI HMD3 CMD HMD2 109.470 3.000 -HNI HMD3 CMD HMD1 109.470 3.000 -HNI HMD2 CMD HMD1 109.470 3.000 -HNI C2D C1D CHD 117.000 3.000 -HNI C2D C1D ND 108.000 3.000 -HNI CHD C1D ND 108.000 3.000 -HNI C1D CHD HHD 120.000 3.000 -HNI C1D CHD C4C 120.000 3.000 -HNI HHD CHD C4C 120.000 3.000 -HNI C3D C4D CHA 117.000 3.000 -HNI C3D C4D ND 108.000 3.000 -HNI CHA C4D ND 108.000 3.000 -HNI C4D CHA HHA 120.000 3.000 -HNI C4D CHA C1A 120.000 3.000 -HNI HHA CHA C1A 120.000 3.000 -HNI C4D ND NI 108.000 3.000 -HNI C4D ND C1D 108.000 3.000 -HNI NI ND C1D 108.000 3.000 -HNI ND NI NB 180.000 3.000 -HNI ND NI NC 90.000 3.000 -HNI ND NI NA 90.000 3.000 -HNI NB NI NC 90.000 3.000 -HNI NB NI NA 90.000 3.000 -HNI NC NI NA 180.000 3.000 -HNI NI NB C4B 108.000 3.000 -HNI NI NB C1B 108.000 3.000 -HNI C4B NB C1B 108.000 3.000 -HNI NB C4B C3B 108.000 3.000 -HNI NB C4B CHC 108.000 3.000 -HNI C3B C4B CHC 117.000 3.000 -HNI C4B C3B CAB 117.000 3.000 -HNI C4B C3B C2B 108.000 3.000 -HNI CAB C3B C2B 117.000 3.000 -HNI C3B CAB HAB 120.000 3.000 -HNI C3B CAB CBB 120.000 3.000 -HNI HAB CAB CBB 120.000 3.000 -HNI CAB CBB HBB2 120.000 3.000 -HNI CAB CBB HBB1 120.000 3.000 -HNI HBB2 CBB HBB1 120.000 3.000 -HNI C3B C2B CMB 126.000 3.000 -HNI C3B C2B C1B 108.000 3.000 -HNI CMB C2B C1B 126.000 3.000 -HNI C2B CMB HMB3 109.470 3.000 -HNI C2B CMB HMB2 109.470 3.000 -HNI C2B CMB HMB1 109.470 3.000 -HNI HMB3 CMB HMB2 109.470 3.000 -HNI HMB3 CMB HMB1 109.470 3.000 -HNI HMB2 CMB HMB1 109.470 3.000 -HNI C2B C1B CHB 117.000 3.000 -HNI C2B C1B NB 108.000 3.000 -HNI CHB C1B NB 108.000 3.000 -HNI C1B CHB HHB 120.000 3.000 -HNI C1B CHB C4A 120.000 3.000 -HNI HHB CHB C4A 120.000 3.000 -HNI NI NC C4C 108.000 3.000 -HNI NI NC C1C 108.000 3.000 -HNI C4C NC C1C 108.000 3.000 -HNI NC C4C C3C 108.000 3.000 -HNI NC C4C CHD 108.000 3.000 -HNI C3C C4C CHD 117.000 3.000 -HNI C4C C3C CAC 117.000 3.000 -HNI C4C C3C C2C 108.000 3.000 -HNI CAC C3C C2C 117.000 3.000 -HNI C3C CAC HAC 120.000 3.000 -HNI C3C CAC CBC 120.000 3.000 -HNI HAC CAC CBC 120.000 3.000 -HNI CAC CBC HBC2 120.000 3.000 -HNI CAC CBC HBC1 120.000 3.000 -HNI HBC2 CBC HBC1 120.000 3.000 -HNI C3C C2C CMC 126.000 3.000 -HNI C3C C2C C1C 108.000 3.000 -HNI CMC C2C C1C 126.000 3.000 -HNI C2C CMC HMC3 109.470 3.000 -HNI C2C CMC HMC2 109.470 3.000 -HNI C2C CMC HMC1 109.470 3.000 -HNI HMC3 CMC HMC2 109.470 3.000 -HNI HMC3 CMC HMC1 109.470 3.000 -HNI HMC2 CMC HMC1 109.470 3.000 -HNI C2C C1C CHC 117.000 3.000 -HNI C2C C1C NC 108.000 3.000 -HNI CHC C1C NC 108.000 3.000 -HNI C1C CHC HHC 120.000 3.000 -HNI C1C CHC C4B 120.000 3.000 -HNI HHC CHC C4B 120.000 3.000 -HNI NI NA C4A 108.000 3.000 -HNI NI NA C1A 108.000 3.000 -HNI C4A NA C1A 108.000 3.000 -HNI NA C4A C3A 108.000 3.000 -HNI NA C4A CHB 108.000 3.000 -HNI C3A C4A CHB 117.000 3.000 -HNI C4A C3A CMA 126.000 3.000 -HNI C4A C3A C2A 108.000 3.000 -HNI CMA C3A C2A 126.000 3.000 -HNI C3A CMA HMA3 109.470 3.000 -HNI C3A CMA HMA2 109.470 3.000 -HNI C3A CMA HMA1 109.470 3.000 -HNI HMA3 CMA HMA2 109.470 3.000 -HNI HMA3 CMA HMA1 109.470 3.000 -HNI HMA2 CMA HMA1 109.470 3.000 -HNI C3A C2A C1A 108.000 3.000 -HNI C3A C2A CAA 126.000 3.000 -HNI C1A C2A CAA 126.000 3.000 -HNI C2A C1A CHA 117.000 3.000 -HNI C2A C1A NA 108.000 3.000 -HNI CHA C1A NA 108.000 3.000 -HNI C2A CAA HAA1 109.470 3.000 -HNI C2A CAA HAA2 109.470 3.000 -HNI C2A CAA CBA 109.470 3.000 -HNI HAA1 CAA HAA2 107.900 3.000 -HNI HAA1 CAA CBA 109.470 3.000 -HNI HAA2 CAA CBA 109.470 3.000 -HNI CAA CBA HBA1 109.470 3.000 -HNI CAA CBA HBA2 109.470 3.000 -HNI CAA CBA CGA 109.470 3.000 -HNI HBA1 CBA HBA2 107.900 3.000 -HNI HBA1 CBA CGA 109.470 3.000 -HNI HBA2 CBA CGA 109.470 3.000 -HNI CBA CGA O1A 118.500 3.000 -HNI CBA CGA O2A 118.500 3.000 -HNI O1A CGA O2A 123.000 3.000 +HNI C1A CHA C4D 124.237 3.00 +HNI C1A CHA HHA 117.882 3.00 +HNI C4D CHA HHA 117.882 3.00 +HNI C4A CHB C1B 124.237 3.00 +HNI C4A CHB HHB 117.882 3.00 +HNI C1B CHB HHB 117.882 3.00 +HNI C4B CHC C1C 124.237 3.00 +HNI C4B CHC HHC 117.882 3.00 +HNI C1C CHC HHC 117.882 3.00 +HNI C4C CHD C1D 124.237 3.00 +HNI C4C CHD HHD 117.882 3.00 +HNI C1D CHD HHD 117.882 3.00 +HNI C1A NA C4A 105.249 3.00 +HNI CHA C1A NA 122.751 3.00 +HNI CHA C1A C2A 128.506 3.00 +HNI NA C1A C2A 108.743 1.50 +HNI C1A C2A C3A 108.632 3.00 +HNI C1A C2A CAA 125.377 3.00 +HNI C3A C2A CAA 125.990 1.50 +HNI C2A C3A C4A 108.632 3.00 +HNI C2A C3A CMA 124.744 3.00 +HNI C4A C3A CMA 126.624 1.50 +HNI CHB C4A NA 122.751 3.00 +HNI CHB C4A C3A 128.506 3.00 +HNI NA C4A C3A 108.743 1.50 +HNI C3A CMA HMA1 109.572 1.50 +HNI C3A CMA HMA2 109.572 1.50 +HNI C3A CMA HMA3 109.572 1.50 +HNI HMA1 CMA HMA2 109.322 1.87 +HNI HMA1 CMA HMA3 109.322 1.87 +HNI HMA2 CMA HMA3 109.322 1.87 +HNI C2A CAA CBA 113.932 3.00 +HNI C2A CAA HAA1 109.001 1.50 +HNI C2A CAA HAA2 109.001 1.50 +HNI CBA CAA HAA1 108.631 1.50 +HNI CBA CAA HAA2 108.631 1.50 +HNI HAA1 CAA HAA2 107.419 2.31 +HNI CAA CBA CGA 114.716 3.00 +HNI CAA CBA HBA1 108.790 1.50 +HNI CAA CBA HBA2 108.790 1.50 +HNI CGA CBA HBA1 108.586 1.50 +HNI CGA CBA HBA2 108.586 1.50 +HNI HBA1 CBA HBA2 107.505 1.50 +HNI CBA CGA O1A 117.968 3.00 +HNI CBA CGA O2A 117.968 3.00 +HNI O1A CGA O2A 124.063 1.82 +HNI C1B NB C4B 105.796 3.00 +HNI CHB C1B NB 122.477 3.00 +HNI CHB C1B C2B 128.232 3.00 +HNI NB C1B C2B 109.291 1.50 +HNI C1B C2B C3B 108.186 3.00 +HNI C1B C2B CMB 126.778 1.50 +HNI C3B C2B CMB 125.036 3.00 +HNI C2B C3B C4B 107.432 3.00 +HNI C2B C3B CAB 125.770 3.00 +HNI C4B C3B CAB 126.798 3.00 +HNI CHC C4B NB 121.757 3.00 +HNI CHC C4B C3B 128.949 3.00 +HNI NB C4B C3B 109.294 2.29 +HNI C2B CMB HMB1 109.572 1.50 +HNI C2B CMB HMB2 109.572 1.50 +HNI C2B CMB HMB3 109.572 1.50 +HNI HMB1 CMB HMB2 109.322 1.87 +HNI HMB1 CMB HMB3 109.322 1.87 +HNI HMB2 CMB HMB3 109.322 1.87 +HNI C3B CAB CBB 127.109 3.00 +HNI C3B CAB HAB 116.019 1.61 +HNI CBB CAB HAB 116.872 2.59 +HNI CAB CBB HBB1 119.970 1.50 +HNI CAB CBB HBB2 119.970 1.50 +HNI HBB1 CBB HBB2 120.061 1.50 +HNI C1C NC C4C 105.796 3.00 +HNI CHC C1C NC 122.477 3.00 +HNI CHC C1C C2C 128.232 3.00 +HNI NC C1C C2C 109.291 1.50 +HNI C1C C2C C3C 108.186 3.00 +HNI C1C C2C CMC 126.778 1.50 +HNI C3C C2C CMC 125.036 3.00 +HNI C2C C3C C4C 107.432 3.00 +HNI C2C C3C CAC 125.770 3.00 +HNI C4C C3C CAC 126.798 3.00 +HNI CHD C4C NC 121.757 3.00 +HNI CHD C4C C3C 128.949 3.00 +HNI NC C4C C3C 109.294 2.29 +HNI C2C CMC HMC1 109.572 1.50 +HNI C2C CMC HMC2 109.572 1.50 +HNI C2C CMC HMC3 109.572 1.50 +HNI HMC1 CMC HMC2 109.322 1.87 +HNI HMC1 CMC HMC3 109.322 1.87 +HNI HMC2 CMC HMC3 109.322 1.87 +HNI C3C CAC CBC 127.109 3.00 +HNI C3C CAC HAC 116.019 1.61 +HNI CBC CAC HAC 116.872 2.59 +HNI CAC CBC HBC1 119.970 1.50 +HNI CAC CBC HBC2 119.970 1.50 +HNI HBC1 CBC HBC2 120.061 1.50 +HNI C1D ND C4D 105.249 3.00 +HNI CHD C1D ND 122.751 3.00 +HNI CHD C1D C2D 128.506 3.00 +HNI ND C1D C2D 108.743 1.50 +HNI C1D C2D C3D 108.632 3.00 +HNI C1D C2D CMD 126.624 1.50 +HNI C3D C2D CMD 124.744 3.00 +HNI C2D C3D C4D 108.632 3.00 +HNI C2D C3D CAD 125.990 1.50 +HNI C4D C3D CAD 125.377 3.00 +HNI CHA C4D ND 122.751 3.00 +HNI CHA C4D C3D 128.506 3.00 +HNI ND C4D C3D 108.743 1.50 +HNI C2D CMD HMD1 109.572 1.50 +HNI C2D CMD HMD2 109.572 1.50 +HNI C2D CMD HMD3 109.572 1.50 +HNI HMD1 CMD HMD2 109.322 1.87 +HNI HMD1 CMD HMD3 109.322 1.87 +HNI HMD2 CMD HMD3 109.322 1.87 +HNI C3D CAD CBD 113.932 3.00 +HNI C3D CAD HAD1 109.001 1.50 +HNI C3D CAD HAD2 109.001 1.50 +HNI CBD CAD HAD1 108.631 1.50 +HNI CBD CAD HAD2 108.631 1.50 +HNI HAD1 CAD HAD2 107.419 2.31 +HNI CAD CBD CGD 114.716 3.00 +HNI CAD CBD HBD1 108.790 1.50 +HNI CAD CBD HBD2 108.790 1.50 +HNI CGD CBD HBD1 108.586 1.50 +HNI CGD CBD HBD2 108.586 1.50 +HNI HBD1 CBD HBD2 107.505 1.50 +HNI CBD CGD O1D 117.968 3.00 +HNI CBD CGD O2D 117.968 3.00 +HNI O1D CGD O2D 124.063 1.82 +HNI NC NI NB 90.0 5.0 +HNI NC NI NA 180.0 5.0 +HNI NC NI ND 90.0 5.0 +HNI NB NI NA 90.0 5.0 +HNI NB NI ND 180.0 5.0 +HNI NA NI ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,151 +505,194 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HNI var_1 O2D CGD CBD CAD -26.808 20.000 3 -HNI var_2 CGD CBD CAD C3D 166.760 20.000 3 -HNI var_3 CBD CAD C3D C4D 86.272 20.000 2 -HNI CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HNI var_4 C3D C2D CMD HMD1 7.422 20.000 1 -HNI CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HNI var_5 C2D C1D CHD C4C 180.000 20.000 1 -HNI var_6 C1D CHD C4C NC 0.000 20.000 1 -HNI CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HNI var_7 C3D C4D CHA C1A -150.000 20.000 1 -HNI var_8 C4D CHA C1A C2A 150.000 20.000 1 -HNI CONST_4 C3D C4D ND NI 180.000 0.000 0 -HNI CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HNI var_9 C1D ND NI NC 0.000 20.000 1 -HNI var_10 C4B NB NI NC 0.000 20.000 1 -HNI CONST_6 NI NB C1B C2B 180.000 0.000 0 -HNI CONST_7 NI NB C4B C3B 180.000 0.000 0 -HNI CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HNI var_11 C4B C3B CAB CBB 138.871 20.000 1 -HNI CONST_9 C3B CAB CBB HBB1 0.022 0.000 0 -HNI CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HNI var_12 C3B C2B CMB HMB1 0.973 20.000 1 -HNI CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HNI var_13 C2B C1B CHB C4A 180.000 20.000 1 -HNI var_14 C1B CHB C4A NA 0.000 20.000 1 -HNI var_15 C4C NC NI ND 0.000 20.000 1 -HNI CONST_12 NI NC C1C C2C 180.000 0.000 0 -HNI CONST_13 NI NC C4C C3C 180.000 0.000 0 -HNI CONST_14 NC C4C C3C C2C 0.000 0.000 0 -HNI var_16 C4C C3C CAC CBC 143.289 20.000 1 -HNI CONST_15 C3C CAC CBC HBC1 0.052 0.000 0 -HNI CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -HNI var_17 C3C C2C CMC HMC1 12.743 20.000 1 -HNI CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -HNI var_18 C2C C1C CHC C4B 150.000 20.000 1 -HNI var_19 C1C CHC C4B NB 0.000 20.000 1 -HNI var_20 C1A NA NI ND 0.000 20.000 1 -HNI CONST_18 NI NA C1A C2A 180.000 0.000 0 -HNI CONST_19 NI NA C4A C3A 180.000 0.000 0 -HNI CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HNI var_21 C4A C3A CMA HMA1 -2.596 20.000 1 -HNI CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -HNI CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -HNI var_22 C3A C2A CAA CBA -76.857 20.000 2 -HNI var_23 C2A CAA CBA CGA -157.603 20.000 3 -HNI var_24 CAA CBA CGA O2A 179.862 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HNI chir_01 NI ND NB NC cross2 +HNI sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +HNI sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +HNI sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +HNI sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +HNI sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HNI sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +HNI const_15 C2B C1B NB C4B 0.000 0.0 1 +HNI const_91 C3B C4B NB C1B 0.000 0.0 1 +HNI const_17 NB C1B C2B C3B 0.000 0.0 1 +HNI const_20 CHB C1B C2B CMB 0.000 0.0 1 +HNI const_21 C1B C2B C3B C4B 0.000 0.0 1 +HNI const_24 CMB C2B C3B CAB 0.000 0.0 1 +HNI sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +HNI const_25 C2B C3B C4B NB 0.000 0.0 1 +HNI const_28 CAB C3B C4B CHC 0.000 0.0 1 +HNI sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +HNI sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +HNI sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +HNI sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +HNI sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +HNI sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +HNI sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +HNI sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +HNI const_29 C2C C1C NC C4C 0.000 0.0 1 +HNI const_101 C3C C4C NC C1C 0.000 0.0 1 +HNI const_31 NC C1C C2C C3C 0.000 0.0 1 +HNI const_34 CHC C1C C2C CMC 0.000 0.0 1 +HNI const_35 C1C C2C C3C C4C 0.000 0.0 1 +HNI const_38 CMC C2C C3C CAC 0.000 0.0 1 +HNI sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +HNI const_39 C2C C3C C4C NC 0.000 0.0 1 +HNI const_42 CAC C3C C4C CHD 0.000 0.0 1 +HNI sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +HNI sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +HNI sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +HNI sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +HNI sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +HNI sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +HNI sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +HNI sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +HNI const_43 C2D C1D ND C4D 0.000 0.0 1 +HNI const_111 C3D C4D ND C1D 0.000 0.0 1 +HNI const_45 ND C1D C2D C3D 0.000 0.0 1 +HNI const_48 CHD C1D C2D CMD 0.000 0.0 1 +HNI const_49 C1D C2D C3D C4D 0.000 0.0 1 +HNI const_52 CMD C2D C3D CAD 0.000 0.0 1 +HNI sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +HNI const_53 C2D C3D C4D ND 0.000 0.0 1 +HNI const_56 CAD C3D C4D CHA 0.000 0.0 1 +HNI sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +HNI sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +HNI sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +HNI sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +HNI sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +HNI sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +HNI sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +HNI const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HNI const_89 C3A C4A NA C1A 0.000 0.0 1 +HNI const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HNI const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +HNI sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HNI const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HNI const_10 CAA C2A C3A CMA 0.000 0.0 1 +HNI const_11 C2A C3A C4A NA 0.000 0.0 1 +HNI const_14 CMA C3A C4A CHB 0.000 0.0 1 +HNI sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HNI plan-1 CHA 0.020 -HNI plan-1 C1A 0.020 -HNI plan-1 C4D 0.020 -HNI plan-1 HHA 0.020 -HNI plan-2 CHB 0.020 -HNI plan-2 C4A 0.020 -HNI plan-2 C1B 0.020 -HNI plan-2 HHB 0.020 -HNI plan-3 CHC 0.020 -HNI plan-3 C4B 0.020 -HNI plan-3 C1C 0.020 -HNI plan-3 HHC 0.020 -HNI plan-4 CHD 0.020 -HNI plan-4 C4C 0.020 -HNI plan-4 C1D 0.020 -HNI plan-4 HHD 0.020 -HNI plan-5 NA 0.020 -HNI plan-5 NI 0.020 -HNI plan-5 C1A 0.020 -HNI plan-5 C4A 0.020 -HNI plan-5 C2A 0.020 -HNI plan-5 C3A 0.020 -HNI plan-5 CHA 0.020 -HNI plan-5 CAA 0.020 -HNI plan-5 CMA 0.020 -HNI plan-5 CHB 0.020 -HNI plan-5 HHA 0.020 -HNI plan-5 HHB 0.020 -HNI plan-6 CGA 0.020 -HNI plan-6 CBA 0.020 -HNI plan-6 O1A 0.020 -HNI plan-6 O2A 0.020 -HNI plan-7 NB 0.020 -HNI plan-7 NI 0.020 -HNI plan-7 C1B 0.020 -HNI plan-7 C4B 0.020 -HNI plan-7 C2B 0.020 -HNI plan-7 C3B 0.020 -HNI plan-7 CHB 0.020 -HNI plan-7 CMB 0.020 -HNI plan-7 CAB 0.020 -HNI plan-7 CHC 0.020 -HNI plan-7 HHB 0.020 -HNI plan-7 HAB 0.020 -HNI plan-7 HHC 0.020 -HNI plan-8 CAB 0.020 -HNI plan-8 C3B 0.020 -HNI plan-8 CBB 0.020 -HNI plan-8 HAB 0.020 -HNI plan-8 HBB1 0.020 -HNI plan-8 HBB2 0.020 -HNI plan-9 NC 0.020 -HNI plan-9 NI 0.020 -HNI plan-9 C1C 0.020 -HNI plan-9 C4C 0.020 -HNI plan-9 C2C 0.020 -HNI plan-9 C3C 0.020 -HNI plan-9 CHC 0.020 -HNI plan-9 CMC 0.020 -HNI plan-9 CAC 0.020 -HNI plan-9 CHD 0.020 -HNI plan-9 HHC 0.020 -HNI plan-9 HAC 0.020 -HNI plan-9 HHD 0.020 -HNI plan-10 CAC 0.020 -HNI plan-10 C3C 0.020 -HNI plan-10 CBC 0.020 -HNI plan-10 HAC 0.020 -HNI plan-10 HBC1 0.020 -HNI plan-10 HBC2 0.020 -HNI plan-11 ND 0.020 -HNI plan-11 NI 0.020 -HNI plan-11 C1D 0.020 -HNI plan-11 C4D 0.020 -HNI plan-11 C2D 0.020 -HNI plan-11 C3D 0.020 -HNI plan-11 CHD 0.020 -HNI plan-11 CMD 0.020 -HNI plan-11 CAD 0.020 -HNI plan-11 CHA 0.020 -HNI plan-11 HHD 0.020 -HNI plan-11 HHA 0.020 -HNI plan-12 CGD 0.020 -HNI plan-12 CBD 0.020 -HNI plan-12 O1D 0.020 -HNI plan-12 O2D 0.020 +HNI plan-1 C1B 0.020 +HNI plan-1 C2B 0.020 +HNI plan-1 C3B 0.020 +HNI plan-1 C4B 0.020 +HNI plan-1 CAB 0.020 +HNI plan-1 CHB 0.020 +HNI plan-1 CHC 0.020 +HNI plan-1 CMB 0.020 +HNI plan-1 NB 0.020 +HNI plan-2 C1C 0.020 +HNI plan-2 C2C 0.020 +HNI plan-2 C3C 0.020 +HNI plan-2 C4C 0.020 +HNI plan-2 CAC 0.020 +HNI plan-2 CHC 0.020 +HNI plan-2 CHD 0.020 +HNI plan-2 CMC 0.020 +HNI plan-2 NC 0.020 +HNI plan-3 C1D 0.020 +HNI plan-3 C2D 0.020 +HNI plan-3 C3D 0.020 +HNI plan-3 C4D 0.020 +HNI plan-3 CAD 0.020 +HNI plan-3 CHA 0.020 +HNI plan-3 CHD 0.020 +HNI plan-3 CMD 0.020 +HNI plan-3 ND 0.020 +HNI plan-4 C1A 0.020 +HNI plan-4 C2A 0.020 +HNI plan-4 C3A 0.020 +HNI plan-4 C4A 0.020 +HNI plan-4 CAA 0.020 +HNI plan-4 CHA 0.020 +HNI plan-4 CHB 0.020 +HNI plan-4 CMA 0.020 +HNI plan-4 NA 0.020 +HNI plan-5 C1A 0.020 +HNI plan-5 C4D 0.020 +HNI plan-5 CHA 0.020 +HNI plan-5 HHA 0.020 +HNI plan-6 C1B 0.020 +HNI plan-6 C4A 0.020 +HNI plan-6 CHB 0.020 +HNI plan-6 HHB 0.020 +HNI plan-7 C1C 0.020 +HNI plan-7 C4B 0.020 +HNI plan-7 CHC 0.020 +HNI plan-7 HHC 0.020 +HNI plan-8 C1D 0.020 +HNI plan-8 C4C 0.020 +HNI plan-8 CHD 0.020 +HNI plan-8 HHD 0.020 +HNI plan-9 CBA 0.020 +HNI plan-9 CGA 0.020 +HNI plan-9 O1A 0.020 +HNI plan-9 O2A 0.020 +HNI plan-10 C3B 0.020 +HNI plan-10 CAB 0.020 +HNI plan-10 CBB 0.020 +HNI plan-10 HAB 0.020 +HNI plan-11 CAB 0.020 +HNI plan-11 CBB 0.020 +HNI plan-11 HBB1 0.020 +HNI plan-11 HBB2 0.020 +HNI plan-12 C3C 0.020 +HNI plan-12 CAC 0.020 +HNI plan-12 CBC 0.020 +HNI plan-12 HAC 0.020 +HNI plan-13 CAC 0.020 +HNI plan-13 CBC 0.020 +HNI plan-13 HBC1 0.020 +HNI plan-13 HBC2 0.020 +HNI plan-14 CBD 0.020 +HNI plan-14 CGD 0.020 +HNI plan-14 O1D 0.020 +HNI plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HNI ring-1 NB YES +HNI ring-1 C1B YES +HNI ring-1 C2B YES +HNI ring-1 C3B YES +HNI ring-1 C4B YES +HNI ring-2 NC YES +HNI ring-2 C1C YES +HNI ring-2 C2C YES +HNI ring-2 C3C YES +HNI ring-2 C4C YES +HNI ring-3 ND YES +HNI ring-3 C1D YES +HNI ring-3 C2D YES +HNI ring-3 C3D YES +HNI ring-3 C4D YES +HNI ring-4 NA YES +HNI ring-4 C1A YES +HNI ring-4 C2A YES +HNI ring-4 C3A YES +HNI ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HNI acedrg 290 "dictionary generator" +HNI acedrg_database 12 "data source" +HNI rdkit 2019.09.1 "Chemoinformatics tool" +HNI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HNI servalcat 0.4.62 'optimization tool' diff --git a/h/HNN.cif b/h/HNN.cif new file mode 100644 index 0000000000..5a0e8605c3 --- /dev/null +++ b/h/HNN.cif @@ -0,0 +1,614 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HNN HNN "PORPHYCENE CONTAINING MN" NON-POLYMER 76 42 . + +data_comp_HNN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HNN MN MN MN MN 2.00 10.211 2.935 15.905 +HNN O2B O2B O O 0 13.691 5.847 16.974 +HNN CGB CGB C C 0 12.984 6.860 16.785 +HNN O1B O1B O OC -1 12.208 7.339 17.638 +HNN CBB CBB C CH2 0 13.076 7.555 15.429 +HNN CAB CAB C CH2 0 11.921 7.272 14.470 +HNN C2B C2B C CR5 0 11.700 5.821 14.128 +HNN C3B C3B C CR5 0 12.413 5.039 13.259 +HNN CMB CMB C CH3 0 13.598 5.474 12.438 +HNN C1B C1B C CR5 0 10.682 5.013 14.662 +HNN C4C C4C C CR5 0 9.625 5.298 15.634 +HNN C3C C3C C CR5 0 8.518 6.157 15.571 +HNN CAC CAC C CH2 0 8.174 7.025 14.391 +HNN CBD CBD C CH2 0 7.177 6.392 13.423 +HNN CGD CGD C C 0 6.909 7.209 12.163 +HNN O2C O2C O OC -1 5.962 8.023 12.183 +HNN O1C O1C O O 0 7.650 7.023 11.175 +HNN C2C C2C C CR5 0 7.843 6.027 16.754 +HNN CMC CMC C CH3 0 6.589 6.759 17.152 +HNN NC NC N NRD5 0 9.608 4.632 16.821 +HNN C1C C1C C CR5 0 8.577 5.122 17.544 +HNN CB2 CB2 C C1 0 8.211 4.610 18.840 +HNN CB1 CB1 C C1 0 8.027 3.287 19.158 +HNN C4D C4D C CR5 0 8.209 2.161 18.276 +HNN NA NA N NRD5 0 10.509 1.297 14.763 +HNN NB NB N NRD5 -1 10.787 3.756 14.150 +HNN C4B C4B C CR5 0 11.809 3.760 13.265 +HNN CD1 CD1 C C1 0 12.221 2.575 12.543 +HNN CD2 CD2 C C1 0 12.089 1.248 12.888 +HNN C1A C1A C CR5 0 11.470 0.658 14.055 +HNN ND ND N NRD5 -1 9.282 2.042 17.463 +HNN C1D C1D C CR5 0 9.115 0.910 16.730 +HNN C2D C2D C CR5 0 7.876 0.345 17.030 +HNN C7D C7D C CH3 0 7.276 -0.892 16.425 +HNN C3D C3D C CR5 0 7.284 1.136 17.983 +HNN C5D C5D C CH2 0 5.936 0.963 18.631 +HNN C6D C6D C CH3 0 4.837 1.725 17.901 +HNN C4A C4A C CR5 0 10.160 0.489 15.799 +HNN C3A C3A C CR5 0 10.946 -0.661 15.774 +HNN C7A C7A C CH3 0 10.900 -1.802 16.750 +HNN C2A C2A C CR5 0 11.782 -0.568 14.688 +HNN C5A C5A C CH2 0 12.820 -1.560 14.232 +HNN C6A C6A C CH3 0 14.192 -1.294 14.838 +HNN H2 H2 H H 0 13.125 8.527 15.582 +HNN H3 H3 H H 0 13.918 7.284 14.996 +HNN H4 H4 H H 0 11.102 7.634 14.870 +HNN H5 H5 H H 0 12.072 7.779 13.642 +HNN H6 H6 H H 0 14.092 4.697 12.131 +HNN H7 H7 H H 0 14.187 6.028 12.975 +HNN H8 H8 H H 0 13.291 5.982 11.669 +HNN H9 H9 H H 0 7.808 7.880 14.706 +HNN H10 H10 H H 0 8.992 7.234 13.893 +HNN H11 H11 H H 0 7.515 5.506 13.156 +HNN H12 H12 H H 0 6.323 6.253 13.894 +HNN H14 H14 H H 0 6.133 6.275 17.858 +HNN H15 H15 H H 0 5.994 6.833 16.389 +HNN H16 H16 H H 0 6.818 7.648 17.468 +HNN H17 H17 H H 0 7.842 5.208 19.458 +HNN H18 H18 H H 0 7.548 3.146 19.949 +HNN H19 H19 H H 0 12.757 2.713 11.788 +HNN H20 H20 H H 0 12.561 0.665 12.327 +HNN H21 H21 H H 0 6.972 -1.487 17.129 +HNN H22 H22 H H 0 7.941 -1.349 15.885 +HNN H23 H23 H H 0 6.523 -0.646 15.864 +HNN H24 H24 H H 0 5.700 0.008 18.659 +HNN H25 H25 H H 0 5.980 1.284 19.561 +HNN H26 H26 H H 0 3.984 1.576 18.349 +HNN H27 H27 H H 0 4.779 1.411 16.980 +HNN H28 H28 H H 0 5.043 2.678 17.906 +HNN H29 H29 H H 0 10.356 -1.557 17.515 +HNN H30 H30 H H 0 11.798 -2.011 17.054 +HNN H31 H31 H H 0 10.515 -2.583 16.319 +HNN H32 H32 H H 0 12.894 -1.521 13.251 +HNN H33 H33 H H 0 12.535 -2.472 14.470 +HNN H34 H34 H H 0 14.827 -1.958 14.510 +HNN H35 H35 H H 0 14.137 -1.352 15.809 +HNN H36 H36 H H 0 14.494 -0.403 14.583 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HNN O2B O(CCO) +HNN CGB C(CCHH)(O)2 +HNN O1B O(CCO) +HNN CBB C(CC[5a]HH)(COO)(H)2 +HNN CAB C(C[5a]C[5a]2)(CCHH)(H)2 +HNN C2B C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|N<2>,2|C<3>} +HNN C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNN CMB C(C[5a]C[5a]2)(H)3 +HNN C1B C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HNN C4C C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HNN C3C C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|N<2>,2|C<3>} +HNN CAC C(C[5a]C[5a]2)(CCHH)(H)2 +HNN CBD C(CC[5a]HH)(COO)(H)2 +HNN CGD C(CCHH)(O)2 +HNN O2C O(CCO) +HNN O1C O(CCO) +HNN C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HNN CMC C(C[5a]C[5a]2)(H)3 +HNN NC N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HNN C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HNN CB2 C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HNN CB1 C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HNN C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HNN NA N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HNN NB N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HNN C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HNN CD1 C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HNN CD2 C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HNN C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HNN ND N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HNN C1D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HNN C2D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>} +HNN C7D C(C[5a]C[5a]2)(H)3 +HNN C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HNN C5D C(C[5a]C[5a]2)(CH3)(H)2 +HNN C6D C(CC[5a]HH)(H)3 +HNN C4A C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HNN C3A C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>} +HNN C7A C(C[5a]C[5a]2)(H)3 +HNN C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HNN C5A C(C[5a]C[5a]2)(CH3)(H)2 +HNN C6A C(CC[5a]HH)(H)3 +HNN H2 H(CCCH) +HNN H3 H(CCCH) +HNN H4 H(CC[5a]CH) +HNN H5 H(CC[5a]CH) +HNN H6 H(CC[5a]HH) +HNN H7 H(CC[5a]HH) +HNN H8 H(CC[5a]HH) +HNN H9 H(CC[5a]CH) +HNN H10 H(CC[5a]CH) +HNN H11 H(CCCH) +HNN H12 H(CCCH) +HNN H14 H(CC[5a]HH) +HNN H15 H(CC[5a]HH) +HNN H16 H(CC[5a]HH) +HNN H17 H(CC[5a]C) +HNN H18 H(CC[5a]C) +HNN H19 H(CC[5a]C) +HNN H20 H(CC[5a]C) +HNN H21 H(CC[5a]HH) +HNN H22 H(CC[5a]HH) +HNN H23 H(CC[5a]HH) +HNN H24 H(CC[5a]CH) +HNN H25 H(CC[5a]CH) +HNN H26 H(CCHH) +HNN H27 H(CCHH) +HNN H28 H(CCHH) +HNN H29 H(CC[5a]HH) +HNN H30 H(CC[5a]HH) +HNN H31 H(CC[5a]HH) +HNN H32 H(CC[5a]CH) +HNN H33 H(CC[5a]CH) +HNN H34 H(CCHH) +HNN H35 H(CCHH) +HNN H36 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HNN NB MN SING n 2.02 0.03 2.02 0.03 +HNN NC MN SING n 2.02 0.03 2.02 0.03 +HNN MN NA SING n 2.02 0.03 2.02 0.03 +HNN MN ND SING n 2.02 0.03 2.02 0.03 +HNN CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +HNN CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 +HNN CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HNN CAC CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HNN CAB C2B SINGLE n 1.502 0.0100 1.502 0.0100 +HNN CBB CAB SINGLE n 1.526 0.0100 1.526 0.0100 +HNN C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +HNN C3B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +HNN C2B C3B DOUBLE y 1.361 0.0146 1.361 0.0146 +HNN C2B C1B SINGLE y 1.390 0.0200 1.390 0.0200 +HNN C3B C4B SINGLE y 1.403 0.0200 1.403 0.0200 +HNN C4C C3C SINGLE y 1.390 0.0200 1.390 0.0200 +HNN C3C C2C DOUBLE y 1.361 0.0146 1.361 0.0146 +HNN C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +HNN C1B C4C DOUBLE n 1.461 0.0100 1.461 0.0100 +HNN C1B NB SINGLE y 1.359 0.0200 1.359 0.0200 +HNN C4C NC SINGLE y 1.359 0.0200 1.359 0.0200 +HNN C2C C1C SINGLE y 1.403 0.0200 1.403 0.0200 +HNN NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +HNN C4B CD1 DOUBLE n 1.435 0.0200 1.435 0.0200 +HNN CGB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +HNN CD1 CD2 SINGLE n 1.371 0.0200 1.371 0.0200 +HNN NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HNN C1C CB2 SINGLE n 1.435 0.0200 1.435 0.0200 +HNN C5D C6D SINGLE n 1.522 0.0170 1.522 0.0170 +HNN CD2 C1A DOUBLE n 1.435 0.0200 1.435 0.0200 +HNN CB2 CB1 DOUBLE n 1.371 0.0200 1.371 0.0200 +HNN NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HNN C1A C2A SINGLE y 1.403 0.0200 1.403 0.0200 +HNN NA C4A DOUBLE y 1.359 0.0200 1.359 0.0200 +HNN CB1 C4D SINGLE n 1.435 0.0200 1.435 0.0200 +HNN C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +HNN ND C1D SINGLE y 1.359 0.0200 1.359 0.0200 +HNN C4D C3D DOUBLE y 1.403 0.0200 1.403 0.0200 +HNN C2A C5A SINGLE n 1.502 0.0103 1.502 0.0103 +HNN C3A C2A DOUBLE y 1.370 0.0104 1.370 0.0104 +HNN C1D C4A SINGLE n 1.461 0.0100 1.461 0.0100 +HNN C4A C3A SINGLE y 1.388 0.0200 1.388 0.0200 +HNN C5A C6A SINGLE n 1.522 0.0170 1.522 0.0170 +HNN C1D C2D DOUBLE y 1.388 0.0200 1.388 0.0200 +HNN O2B CGB DOUBLE n 1.249 0.0161 1.249 0.0161 +HNN CGB O1B SINGLE n 1.249 0.0161 1.249 0.0161 +HNN C3A C7A SINGLE n 1.500 0.0100 1.500 0.0100 +HNN C2D C3D SINGLE y 1.370 0.0104 1.370 0.0104 +HNN C3D C5D SINGLE n 1.502 0.0103 1.502 0.0103 +HNN C2D C7D SINGLE n 1.500 0.0100 1.500 0.0100 +HNN CBB H2 SINGLE n 1.092 0.0100 0.985 0.0125 +HNN CBB H3 SINGLE n 1.092 0.0100 0.985 0.0125 +HNN CAB H4 SINGLE n 1.092 0.0100 0.983 0.0149 +HNN CAB H5 SINGLE n 1.092 0.0100 0.983 0.0149 +HNN CMB H6 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CMB H7 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CMB H8 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CAC H9 SINGLE n 1.092 0.0100 0.983 0.0149 +HNN CAC H10 SINGLE n 1.092 0.0100 0.983 0.0149 +HNN CBD H11 SINGLE n 1.092 0.0100 0.985 0.0125 +HNN CBD H12 SINGLE n 1.092 0.0100 0.985 0.0125 +HNN CMC H14 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CMC H15 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CMC H16 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN CB2 H17 SINGLE n 1.085 0.0150 0.937 0.0110 +HNN CB1 H18 SINGLE n 1.085 0.0150 0.937 0.0110 +HNN CD1 H19 SINGLE n 1.085 0.0150 0.937 0.0110 +HNN CD2 H20 SINGLE n 1.085 0.0150 0.937 0.0110 +HNN C7D H21 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C7D H22 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C7D H23 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C5D H24 SINGLE n 1.092 0.0100 0.985 0.0107 +HNN C5D H25 SINGLE n 1.092 0.0100 0.985 0.0107 +HNN C6D H26 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C6D H27 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C6D H28 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C7A H29 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C7A H30 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C7A H31 SINGLE n 1.092 0.0100 0.971 0.0135 +HNN C5A H32 SINGLE n 1.092 0.0100 0.985 0.0107 +HNN C5A H33 SINGLE n 1.092 0.0100 0.985 0.0107 +HNN C6A H34 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C6A H35 SINGLE n 1.092 0.0100 0.975 0.0134 +HNN C6A H36 SINGLE n 1.092 0.0100 0.975 0.0134 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HNN CBB CGB O2B 117.968 3.00 +HNN CBB CGB O1B 117.968 3.00 +HNN O2B CGB O1B 124.063 1.82 +HNN CAB CBB CGB 114.716 3.00 +HNN CAB CBB H2 108.790 1.50 +HNN CAB CBB H3 108.790 1.50 +HNN CGB CBB H2 108.586 1.50 +HNN CGB CBB H3 108.586 1.50 +HNN H2 CBB H3 107.505 1.50 +HNN C2B CAB CBB 114.394 2.00 +HNN C2B CAB H4 109.035 1.50 +HNN C2B CAB H5 109.035 1.50 +HNN CBB CAB H4 108.631 1.50 +HNN CBB CAB H5 108.631 1.50 +HNN H4 CAB H5 107.419 2.31 +HNN CAB C2B C3B 126.743 3.00 +HNN CAB C2B C1B 125.388 3.00 +HNN C3B C2B C1B 107.869 3.00 +HNN CMB C3B C2B 125.618 1.50 +HNN CMB C3B C4B 126.812 1.50 +HNN C2B C3B C4B 107.569 3.00 +HNN C3B CMB H6 109.572 1.50 +HNN C3B CMB H7 109.572 1.50 +HNN C3B CMB H8 109.572 1.50 +HNN H6 CMB H7 109.322 1.87 +HNN H6 CMB H8 109.322 1.87 +HNN H7 CMB H8 109.322 1.87 +HNN C2B C1B C4C 130.549 2.05 +HNN C2B C1B NB 108.803 1.50 +HNN C4C C1B NB 120.648 2.35 +HNN C3C C4C C1B 130.549 2.05 +HNN C3C C4C NC 108.803 1.50 +HNN C1B C4C NC 120.648 2.35 +HNN CAC C3C C4C 125.388 3.00 +HNN CAC C3C C2C 126.743 3.00 +HNN C4C C3C C2C 107.869 3.00 +HNN CBD CAC C3C 114.394 2.00 +HNN CBD CAC H9 108.631 1.50 +HNN CBD CAC H10 108.631 1.50 +HNN C3C CAC H9 109.035 1.50 +HNN C3C CAC H10 109.035 1.50 +HNN H9 CAC H10 107.419 2.31 +HNN CGD CBD CAC 114.716 3.00 +HNN CGD CBD H11 108.586 1.50 +HNN CGD CBD H12 108.586 1.50 +HNN CAC CBD H11 108.790 1.50 +HNN CAC CBD H12 108.790 1.50 +HNN H11 CBD H12 107.505 1.50 +HNN O1C CGD O2C 124.063 1.82 +HNN O1C CGD CBD 117.968 3.00 +HNN O2C CGD CBD 117.968 3.00 +HNN C3C C2C CMC 125.618 1.50 +HNN C3C C2C C1C 107.569 3.00 +HNN CMC C2C C1C 126.812 1.50 +HNN C2C CMC H14 109.572 1.50 +HNN C2C CMC H15 109.572 1.50 +HNN C2C CMC H16 109.572 1.50 +HNN H14 CMC H15 109.322 1.87 +HNN H14 CMC H16 109.322 1.87 +HNN H15 CMC H16 109.322 1.87 +HNN C4C NC C1C 106.500 1.50 +HNN C2C C1C NC 109.259 1.50 +HNN C2C C1C CB2 128.348 3.00 +HNN NC C1C CB2 122.393 3.00 +HNN C1C CB2 CB1 126.009 3.00 +HNN C1C CB2 H17 118.321 3.00 +HNN CB1 CB2 H17 115.670 1.98 +HNN CB2 CB1 C4D 126.009 3.00 +HNN CB2 CB1 H18 115.670 1.98 +HNN C4D CB1 H18 118.321 3.00 +HNN CB1 C4D ND 122.393 3.00 +HNN CB1 C4D C3D 128.348 3.00 +HNN ND C4D C3D 109.259 1.50 +HNN C1A NA C4A 106.500 1.50 +HNN C1B NB C4B 106.500 1.50 +HNN C3B C4B NB 109.259 1.50 +HNN C3B C4B CD1 128.348 3.00 +HNN NB C4B CD1 122.393 3.00 +HNN C4B CD1 CD2 126.009 3.00 +HNN C4B CD1 H19 118.321 3.00 +HNN CD2 CD1 H19 115.670 1.98 +HNN CD1 CD2 C1A 126.009 3.00 +HNN CD1 CD2 H20 115.670 1.98 +HNN C1A CD2 H20 118.321 3.00 +HNN CD2 C1A NA 122.393 3.00 +HNN CD2 C1A C2A 128.348 3.00 +HNN NA C1A C2A 109.259 1.50 +HNN C4D ND C1D 106.500 1.50 +HNN ND C1D C4A 120.648 2.35 +HNN ND C1D C2D 108.803 1.50 +HNN C4A C1D C2D 130.549 2.05 +HNN C1D C2D C3D 107.869 3.00 +HNN C1D C2D C7D 127.259 3.00 +HNN C3D C2D C7D 124.873 1.50 +HNN C2D C7D H21 109.544 1.50 +HNN C2D C7D H22 109.544 1.50 +HNN C2D C7D H23 109.544 1.50 +HNN H21 C7D H22 109.322 1.87 +HNN H21 C7D H23 109.322 1.87 +HNN H22 C7D H23 109.322 1.87 +HNN C4D C3D C2D 107.569 3.00 +HNN C4D C3D C5D 126.071 3.00 +HNN C2D C3D C5D 126.360 2.33 +HNN C6D C5D C3D 112.705 1.50 +HNN C6D C5D H24 108.996 1.50 +HNN C6D C5D H25 108.996 1.50 +HNN C3D C5D H24 109.068 1.50 +HNN C3D C5D H25 109.068 1.50 +HNN H24 C5D H25 107.849 1.50 +HNN C5D C6D H26 109.532 1.50 +HNN C5D C6D H27 109.532 1.50 +HNN C5D C6D H28 109.532 1.50 +HNN H26 C6D H27 109.323 2.47 +HNN H26 C6D H28 109.323 2.47 +HNN H27 C6D H28 109.323 2.47 +HNN NA C4A C1D 120.648 2.35 +HNN NA C4A C3A 108.803 1.50 +HNN C1D C4A C3A 130.549 2.05 +HNN C2A C3A C4A 107.869 3.00 +HNN C2A C3A C7A 124.873 1.50 +HNN C4A C3A C7A 127.259 3.00 +HNN C3A C7A H29 109.544 1.50 +HNN C3A C7A H30 109.544 1.50 +HNN C3A C7A H31 109.544 1.50 +HNN H29 C7A H30 109.322 1.87 +HNN H29 C7A H31 109.322 1.87 +HNN H30 C7A H31 109.322 1.87 +HNN C1A C2A C5A 126.071 3.00 +HNN C1A C2A C3A 107.569 3.00 +HNN C5A C2A C3A 126.360 2.33 +HNN C2A C5A C6A 112.705 1.50 +HNN C2A C5A H32 109.068 1.50 +HNN C2A C5A H33 109.068 1.50 +HNN C6A C5A H32 108.996 1.50 +HNN C6A C5A H33 108.996 1.50 +HNN H32 C5A H33 107.849 1.50 +HNN C5A C6A H34 109.532 1.50 +HNN C5A C6A H35 109.532 1.50 +HNN C5A C6A H36 109.532 1.50 +HNN H34 C6A H35 109.323 2.47 +HNN H34 C6A H36 109.323 2.47 +HNN H35 C6A H36 109.323 2.47 +HNN NC MN NB 90.000 6.000 +HNN NC MN NA 180.000 6.000 +HNN NC MN ND 90.000 6.000 +HNN NB MN NA 90.000 6.000 +HNN NB MN ND 180.000 6.000 +HNN NA MN ND 90.000 6.000 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HNN sp2_sp3_14 C4C C3C CAC CBD -90.000 20.0 6 +HNN const_31 C1C C2C C3C C4C 0.000 0.0 1 +HNN const_34 CMC C2C C3C CAC 0.000 0.0 1 +HNN sp3_sp3_1 C3C CAC CBD CGD 180.000 10.0 3 +HNN sp2_sp3_2 O1C CGD CBD CAC 120.000 20.0 6 +HNN sp2_sp3_25 C3C C2C CMC H14 150.000 20.0 6 +HNN const_35 NC C1C C2C C3C 0.000 0.0 1 +HNN const_38 CB2 C1C C2C CMC 0.000 0.0 1 +HNN const_39 C2C C1C NC C4C 0.000 0.0 1 +HNN sp2_sp2_71 C2C C1C CB2 CB1 180.000 5.0 2 +HNN sp2_sp2_74 NC C1C CB2 H17 180.000 5.0 2 +HNN sp2_sp3_32 O2B CGB CBB CAB 120.000 20.0 6 +HNN sp2_sp2_79 C4D CB1 CB2 C1C 180.000 5.0 2 +HNN sp2_sp2_82 H18 CB1 CB2 H17 180.000 5.0 2 +HNN sp2_sp2_85 C3D C4D CB1 CB2 180.000 5.0 2 +HNN sp2_sp2_88 ND C4D CB1 H18 180.000 5.0 2 +HNN const_41 C3D C4D ND C1D 0.000 0.0 1 +HNN const_89 C2D C3D C4D ND 0.000 0.0 1 +HNN const_92 C5D C3D C4D CB1 0.000 0.0 1 +HNN const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +HNN const_83 C3A C4A NA C1A 0.000 0.0 1 +HNN const_23 C3B C4B NB C1B 0.000 0.0 1 +HNN sp2_sp2_63 C3B C4B CD1 CD2 180.000 5.0 2 +HNN sp2_sp2_66 NB C4B CD1 H19 180.000 5.0 2 +HNN sp2_sp2_67 C4B CD1 CD2 C1A 180.000 5.0 2 +HNN sp2_sp2_70 H19 CD1 CD2 H20 180.000 5.0 2 +HNN sp2_sp2_75 C2A C1A CD2 CD1 180.000 5.0 2 +HNN sp2_sp2_78 NA C1A CD2 H20 180.000 5.0 2 +HNN const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +HNN const_sp2_sp2_6 CD2 C1A C2A C5A 0.000 0.0 1 +HNN const_43 C2D C1D ND C4D 0.000 0.0 1 +HNN const_45 ND C1D C2D C3D 0.000 0.0 1 +HNN const_48 C4A C1D C2D C7D 0.000 0.0 1 +HNN sp2_sp2_93 C2D C1D C4A C3A 180.000 5.0 2 +HNN sp2_sp2_96 ND C1D C4A NA 180.000 5.0 2 +HNN sp2_sp3_55 C1D C2D C7D H21 150.000 20.0 6 +HNN const_49 C1D C2D C3D C4D 0.000 0.0 1 +HNN const_52 C7D C2D C3D C5D 0.000 0.0 1 +HNN sp2_sp3_50 C4D C3D C5D C6D -90.000 20.0 6 +HNN sp3_sp3_19 C3D C5D C6D H26 180.000 10.0 3 +HNN const_11 C2A C3A C4A NA 0.000 0.0 1 +HNN const_14 C7A C3A C4A C1D 0.000 0.0 1 +HNN sp2_sp3_43 C2A C3A C7A H29 150.000 20.0 6 +HNN const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +HNN const_10 C5A C2A C3A C7A 0.000 0.0 1 +HNN sp2_sp3_38 C1A C2A C5A C6A -90.000 20.0 6 +HNN sp3_sp3_10 C2B CAB CBB CGB 180.000 10.0 3 +HNN sp3_sp3_28 C2A C5A C6A H34 180.000 10.0 3 +HNN sp2_sp3_8 C3B C2B CAB CBB -90.000 20.0 6 +HNN const_15 C1B C2B C3B C4B 0.000 0.0 1 +HNN const_18 CAB C2B C3B CMB 0.000 0.0 1 +HNN const_53 NB C1B C2B C3B 0.000 0.0 1 +HNN const_56 C4C C1B C2B CAB 0.000 0.0 1 +HNN const_19 C2B C3B C4B NB 0.000 0.0 1 +HNN const_22 CMB C3B C4B CD1 0.000 0.0 1 +HNN sp2_sp3_19 C2B C3B CMB H6 150.000 20.0 6 +HNN const_25 C2B C1B NB C4B 0.000 0.0 1 +HNN sp2_sp2_57 C2B C1B C4C C3C 180.000 5.0 2 +HNN sp2_sp2_60 NB C1B C4C NC 180.000 5.0 2 +HNN const_27 C2C C3C C4C NC 0.000 0.0 1 +HNN const_30 CAC C3C C4C C1B 0.000 0.0 1 +HNN const_61 C3C C4C NC C1C 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HNN plan-1 C1B 0.020 +HNN plan-1 C1C 0.020 +HNN plan-1 C2C 0.020 +HNN plan-1 C3C 0.020 +HNN plan-1 C4C 0.020 +HNN plan-1 CAC 0.020 +HNN plan-1 CB2 0.020 +HNN plan-1 CMC 0.020 +HNN plan-1 NC 0.020 +HNN plan-2 C1D 0.020 +HNN plan-2 C2D 0.020 +HNN plan-2 C3D 0.020 +HNN plan-2 C4A 0.020 +HNN plan-2 C4D 0.020 +HNN plan-2 C5D 0.020 +HNN plan-2 C7D 0.020 +HNN plan-2 CB1 0.020 +HNN plan-2 ND 0.020 +HNN plan-3 C1A 0.020 +HNN plan-3 C1D 0.020 +HNN plan-3 C2A 0.020 +HNN plan-3 C3A 0.020 +HNN plan-3 C4A 0.020 +HNN plan-3 C5A 0.020 +HNN plan-3 C7A 0.020 +HNN plan-3 CD2 0.020 +HNN plan-3 NA 0.020 +HNN plan-4 C1B 0.020 +HNN plan-4 C2B 0.020 +HNN plan-4 C3B 0.020 +HNN plan-4 C4B 0.020 +HNN plan-4 C4C 0.020 +HNN plan-4 CAB 0.020 +HNN plan-4 CD1 0.020 +HNN plan-4 CMB 0.020 +HNN plan-4 NB 0.020 +HNN plan-5 CBB 0.020 +HNN plan-5 CGB 0.020 +HNN plan-5 O1B 0.020 +HNN plan-5 O2B 0.020 +HNN plan-6 CBD 0.020 +HNN plan-6 CGD 0.020 +HNN plan-6 O1C 0.020 +HNN plan-6 O2C 0.020 +HNN plan-7 C1C 0.020 +HNN plan-7 CB1 0.020 +HNN plan-7 CB2 0.020 +HNN plan-7 H17 0.020 +HNN plan-8 C4D 0.020 +HNN plan-8 CB1 0.020 +HNN plan-8 CB2 0.020 +HNN plan-8 H18 0.020 +HNN plan-9 C4B 0.020 +HNN plan-9 CD1 0.020 +HNN plan-9 CD2 0.020 +HNN plan-9 H19 0.020 +HNN plan-10 C1A 0.020 +HNN plan-10 CD1 0.020 +HNN plan-10 CD2 0.020 +HNN plan-10 H20 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HNN ring-1 C4C YES +HNN ring-1 C3C YES +HNN ring-1 C2C YES +HNN ring-1 NC YES +HNN ring-1 C1C YES +HNN ring-2 C4D YES +HNN ring-2 ND YES +HNN ring-2 C1D YES +HNN ring-2 C2D YES +HNN ring-2 C3D YES +HNN ring-3 NA YES +HNN ring-3 C1A YES +HNN ring-3 C4A YES +HNN ring-3 C3A YES +HNN ring-3 C2A YES +HNN ring-4 C2B YES +HNN ring-4 C3B YES +HNN ring-4 C1B YES +HNN ring-4 NB YES +HNN ring-4 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HNN acedrg 289 "dictionary generator" +HNN acedrg_database 12 "data source" +HNN rdkit 2019.09.1 "Chemoinformatics tool" +HNN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HNN servalcat 0.4.62 'optimization tool' diff --git a/h/HP5.cif b/h/HP5.cif new file mode 100644 index 0000000000..3d4c7b586e --- /dev/null +++ b/h/HP5.cif @@ -0,0 +1,620 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HP5 HP5 "Peroxidized Heme Form 2" NON-POLYMER 74 44 . + +data_comp_HP5 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HP5 FE FE FE FE 2.00 -12.347 -64.061 -38.149 +HP5 O2 O2 O OH1 0 -14.031 -67.352 -33.080 +HP5 O2A O2A O O 0 -6.680 -58.660 -39.684 +HP5 CGA CGA C C 0 -6.305 -59.387 -38.740 +HP5 O1A O1A O OC -1 -5.183 -59.305 -38.197 +HP5 CBA CBA C CH2 0 -7.277 -60.441 -38.218 +HP5 CAA CAA C CH2 0 -7.308 -61.735 -39.026 +HP5 C2A C2A C CR5 0 -8.340 -62.723 -38.543 +HP5 C1A C1A C CR5 0 -9.671 -62.764 -38.913 +HP5 CHA CHA C C1 0 -10.329 -61.907 -39.801 +HP5 C3A C3A C CR5 0 -8.139 -63.735 -37.649 +HP5 CMA CMA C CH3 0 -6.830 -64.073 -36.981 +HP5 C4A C4A C CR5 0 -9.338 -64.386 -37.492 +HP5 CHB CHB C C1 0 -9.611 -65.491 -36.677 +HP5 C1B C1B C CR5 0 -10.838 -66.091 -36.385 +HP5 C2B C2B C CR5 0 -11.045 -67.259 -35.658 +HP5 CMB CMB C CH3 0 -9.990 -68.124 -35.026 +HP5 C3B C3B C CR5 0 -12.408 -67.491 -35.615 +HP5 CAB CAB C C 0 -13.135 -68.597 -34.966 +HP5 O1 O1 O O 0 -13.278 -68.480 -33.641 +HP5 CBB CBB C C2 0 -13.672 -69.716 -35.564 +HP5 NB NB N NRD5 -1 -12.033 -65.589 -36.814 +HP5 NA NA N NRD5 0 -10.292 -63.775 -38.251 +HP5 ND ND N NRD5 -1 -12.663 -62.458 -39.414 +HP5 C4D C4D C CR5 0 -11.693 -61.775 -40.080 +HP5 C3D C3D C CR5 0 -12.274 -60.979 -41.049 +HP5 CAD CAD C CH2 0 -11.550 -60.071 -42.012 +HP5 CBD CBD C CH2 0 -11.316 -58.657 -41.487 +HP5 CGD CGD C C 0 -10.855 -57.658 -42.545 +HP5 O1D O1D O OC -1 -11.717 -56.922 -43.070 +HP5 O2D O2D O O 0 -9.640 -57.627 -42.831 +HP5 NC NC N NRD5 0 -14.396 -64.383 -38.033 +HP5 C1C C1C C CR5 0 -15.046 -65.329 -37.303 +HP5 CHC CHC C C1 0 -14.385 -66.291 -36.534 +HP5 C4B C4B C CR5 0 -13.006 -66.454 -36.321 +HP5 C2C C2C C CR5 0 -16.424 -65.199 -37.452 +HP5 CMC CMC C CH3 0 -17.463 -66.043 -36.763 +HP5 C3C C3C C CR5 0 -16.655 -64.073 -38.279 +HP5 CAC CAC C C1 0 -17.925 -63.499 -38.801 +HP5 CBC CBC C C2 0 -19.073 -64.037 -39.140 +HP5 C4C C4C C CR5 0 -15.388 -63.625 -38.645 +HP5 CHD CHD C C1 0 -15.084 -62.547 -39.503 +HP5 C1D C1D C CR5 0 -13.851 -62.057 -39.944 +HP5 C2D C2D C CR5 0 -13.624 -61.160 -40.962 +HP5 CMD CMD C CH3 0 -14.658 -60.480 -41.824 +HP5 H1 H1 H H 0 -13.623 -67.251 -32.307 +HP5 H3 H3 H H 0 -7.037 -60.655 -37.287 +HP5 H4 H4 H H 0 -8.183 -60.053 -38.208 +HP5 H5 H5 H H 0 -7.481 -61.514 -39.967 +HP5 H6 H6 H H 0 -6.416 -62.144 -39.000 +HP5 H7 H7 H H 0 -9.766 -61.315 -40.276 +HP5 H8 H8 H H 0 -6.992 -64.521 -36.136 +HP5 H9 H9 H H 0 -6.325 -63.263 -36.807 +HP5 H10 H10 H H 0 -6.311 -64.657 -37.559 +HP5 H11 H11 H H 0 -8.859 -65.891 -36.264 +HP5 H12 H12 H H 0 -10.387 -68.677 -34.334 +HP5 H13 H13 H H 0 -9.303 -67.566 -34.628 +HP5 H14 H14 H H 0 -9.589 -68.694 -35.702 +HP5 H15 H15 H H 0 -14.119 -70.358 -35.029 +HP5 H16 H16 H H 0 -13.586 -69.826 -36.502 +HP5 H17 H17 H H 0 -10.680 -60.466 -42.241 +HP5 H18 H18 H H 0 -12.048 -60.014 -42.856 +HP5 H19 H19 H H 0 -12.152 -58.326 -41.086 +HP5 H20 H20 H H 0 -10.639 -58.692 -40.773 +HP5 H22 H22 H H 0 -14.930 -66.928 -36.095 +HP5 H23 H23 H H 0 -17.209 -66.979 -36.810 +HP5 H24 H24 H H 0 -18.325 -65.931 -37.186 +HP5 H25 H25 H H 0 -17.529 -65.777 -35.831 +HP5 H26 H26 H H 0 -17.889 -62.583 -39.028 +HP5 H27 H27 H H 0 -19.765 -63.492 -39.476 +HP5 H28 H28 H H 0 -19.213 -64.963 -39.036 +HP5 H29 H29 H H 0 -15.839 -62.107 -39.864 +HP5 H30 H30 H H 0 -15.487 -60.983 -41.815 +HP5 H31 H31 H H 0 -14.345 -60.426 -42.741 +HP5 H32 H32 H H 0 -14.823 -59.584 -41.488 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HP5 O2 O(OC)(H) +HP5 O2A O(CCO) +HP5 CGA C(CCHH)(O)2 +HP5 O1A O(CCO) +HP5 CBA C(CC[5a]HH)(COO)(H)2 +HP5 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HP5 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HP5 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 CHA C(C[5a]C[5a]N[5a])2(H) +HP5 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HP5 CMA C(C[5a]C[5a]2)(H)3 +HP5 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 CHB C(C[5a]C[5a]N[5a])2(H) +HP5 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HP5 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HP5 CMB C(C[5a]C[5a]2)(H)3 +HP5 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +HP5 CAB C(C[5a]C[5a]2)(CHH)(OO) +HP5 O1 O(CC[5a]C)(OH) +HP5 CBB C(CC[5a]O)(H)2 +HP5 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HP5 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HP5 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HP5 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HP5 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HP5 CBD C(CC[5a]HH)(COO)(H)2 +HP5 CGD C(CCHH)(O)2 +HP5 O1D O(CCO) +HP5 O2D O(CCO) +HP5 NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HP5 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HP5 CHC C(C[5a]C[5a]N[5a])2(H) +HP5 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HP5 CMC C(C[5a]C[5a]2)(H)3 +HP5 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HP5 CAC C(C[5a]C[5a]2)(CHH)(H) +HP5 CBC C(CC[5a]H)(H)2 +HP5 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 CHD C(C[5a]C[5a]N[5a])2(H) +HP5 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HP5 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HP5 CMD C(C[5a]C[5a]2)(H)3 +HP5 H1 H(OO) +HP5 H3 H(CCCH) +HP5 H4 H(CCCH) +HP5 H5 H(CC[5a]CH) +HP5 H6 H(CC[5a]CH) +HP5 H7 H(CC[5a]2) +HP5 H8 H(CC[5a]HH) +HP5 H9 H(CC[5a]HH) +HP5 H10 H(CC[5a]HH) +HP5 H11 H(CC[5a]2) +HP5 H12 H(CC[5a]HH) +HP5 H13 H(CC[5a]HH) +HP5 H14 H(CC[5a]HH) +HP5 H15 H(CCH) +HP5 H16 H(CCH) +HP5 H17 H(CC[5a]CH) +HP5 H18 H(CC[5a]CH) +HP5 H19 H(CCCH) +HP5 H20 H(CCCH) +HP5 H22 H(CC[5a]2) +HP5 H23 H(CC[5a]HH) +HP5 H24 H(CC[5a]HH) +HP5 H25 H(CC[5a]HH) +HP5 H26 H(CC[5a]C) +HP5 H27 H(CCH) +HP5 H28 H(CCH) +HP5 H29 H(CC[5a]2) +HP5 H30 H(CC[5a]HH) +HP5 H31 H(CC[5a]HH) +HP5 H32 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HP5 ND FE SING n 1.9 0.06 1.9 0.06 +HP5 FE NA SING n 1.9 0.06 1.9 0.06 +HP5 FE NC SING n 1.9 0.06 1.9 0.06 +HP5 FE NB SING n 1.9 0.06 1.9 0.06 +HP5 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +HP5 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +HP5 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HP5 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HP5 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HP5 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HP5 C3D C2D SINGLE y 1.361 0.0149 1.361 0.0149 +HP5 C4D C3D DOUBLE y 1.374 0.0147 1.374 0.0147 +HP5 C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HP5 CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HP5 ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HP5 CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HP5 ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HP5 C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +HP5 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HP5 O2A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +HP5 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +HP5 CBA CAA SINGLE n 1.526 0.0100 1.526 0.0100 +HP5 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +HP5 C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +HP5 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HP5 CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +HP5 CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HP5 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HP5 C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HP5 NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HP5 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HP5 C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +HP5 C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +HP5 NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +HP5 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HP5 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HP5 C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HP5 C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +HP5 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HP5 C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +HP5 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +HP5 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HP5 CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +HP5 CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HP5 C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HP5 C3B C4B SINGLE y 1.390 0.0147 1.390 0.0147 +HP5 C2B C3B DOUBLE y 1.397 0.0200 1.397 0.0200 +HP5 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HP5 C3B CAB SINGLE n 1.472 0.0103 1.472 0.0103 +HP5 CAB CBB DOUBLE n 1.378 0.0200 1.378 0.0200 +HP5 CAB O1 SINGLE n 1.338 0.0177 1.338 0.0177 +HP5 O2 O1 SINGLE n 1.468 0.0200 1.468 0.0200 +HP5 O2 H1 SINGLE n 0.972 0.0180 0.880 0.0200 +HP5 CBA H3 SINGLE n 1.092 0.0100 0.985 0.0125 +HP5 CBA H4 SINGLE n 1.092 0.0100 0.985 0.0125 +HP5 CAA H5 SINGLE n 1.092 0.0100 0.983 0.0149 +HP5 CAA H6 SINGLE n 1.092 0.0100 0.983 0.0149 +HP5 CHA H7 SINGLE n 1.085 0.0150 0.948 0.0107 +HP5 CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMA H10 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CHB H11 SINGLE n 1.085 0.0150 0.948 0.0107 +HP5 CMB H12 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CBB H15 SINGLE n 1.085 0.0150 0.948 0.0200 +HP5 CBB H16 SINGLE n 1.085 0.0150 0.948 0.0200 +HP5 CAD H17 SINGLE n 1.092 0.0100 0.983 0.0149 +HP5 CAD H18 SINGLE n 1.092 0.0100 0.983 0.0149 +HP5 CBD H19 SINGLE n 1.092 0.0100 0.985 0.0125 +HP5 CBD H20 SINGLE n 1.092 0.0100 0.985 0.0125 +HP5 CHC H22 SINGLE n 1.085 0.0150 0.948 0.0107 +HP5 CMC H23 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMC H24 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CAC H26 SINGLE n 1.085 0.0150 0.945 0.0100 +HP5 CBC H27 SINGLE n 1.085 0.0150 0.943 0.0100 +HP5 CBC H28 SINGLE n 1.085 0.0150 0.943 0.0100 +HP5 CHD H29 SINGLE n 1.085 0.0150 0.948 0.0107 +HP5 CMD H30 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMD H31 SINGLE n 1.092 0.0100 0.971 0.0135 +HP5 CMD H32 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HP5 O1 O2 H1 100.701 3.00 +HP5 O2A CGA O1A 124.063 1.82 +HP5 O2A CGA CBA 117.968 3.00 +HP5 O1A CGA CBA 117.968 3.00 +HP5 CAA CBA CGA 114.716 3.00 +HP5 CAA CBA H3 108.790 1.50 +HP5 CAA CBA H4 108.790 1.50 +HP5 CGA CBA H3 108.586 1.50 +HP5 CGA CBA H4 108.586 1.50 +HP5 H3 CBA H4 107.505 1.50 +HP5 C2A CAA CBA 113.932 3.00 +HP5 C2A CAA H5 109.001 1.50 +HP5 C2A CAA H6 109.001 1.50 +HP5 CBA CAA H5 108.631 1.50 +HP5 CBA CAA H6 108.631 1.50 +HP5 H5 CAA H6 107.419 2.31 +HP5 CAA C2A C1A 125.377 3.00 +HP5 CAA C2A C3A 125.990 1.50 +HP5 C1A C2A C3A 108.632 3.00 +HP5 CHA C1A C2A 128.506 3.00 +HP5 CHA C1A NA 122.751 3.00 +HP5 C2A C1A NA 108.743 1.50 +HP5 C4D CHA C1A 124.237 3.00 +HP5 C4D CHA H7 117.882 3.00 +HP5 C1A CHA H7 117.882 3.00 +HP5 C2A C3A C4A 108.632 3.00 +HP5 C2A C3A CMA 124.744 3.00 +HP5 C4A C3A CMA 126.624 1.50 +HP5 C3A CMA H8 109.572 1.50 +HP5 C3A CMA H9 109.572 1.50 +HP5 C3A CMA H10 109.572 1.50 +HP5 H8 CMA H9 109.322 1.87 +HP5 H8 CMA H10 109.322 1.87 +HP5 H9 CMA H10 109.322 1.87 +HP5 NA C4A C3A 108.743 1.50 +HP5 NA C4A CHB 122.751 3.00 +HP5 C3A C4A CHB 128.506 3.00 +HP5 C4A CHB C1B 124.237 3.00 +HP5 C4A CHB H11 117.882 3.00 +HP5 C1B CHB H11 117.882 3.00 +HP5 NB C1B CHB 122.477 3.00 +HP5 NB C1B C2B 109.291 1.50 +HP5 CHB C1B C2B 128.232 3.00 +HP5 C1B C2B C3B 108.186 3.00 +HP5 C1B C2B CMB 125.622 1.50 +HP5 C3B C2B CMB 126.192 1.55 +HP5 C2B CMB H12 109.572 1.50 +HP5 C2B CMB H13 109.572 1.50 +HP5 C2B CMB H14 109.572 1.50 +HP5 H12 CMB H13 109.322 1.87 +HP5 H12 CMB H14 109.322 1.87 +HP5 H13 CMB H14 109.322 1.87 +HP5 C4B C3B C2B 107.432 3.00 +HP5 C4B C3B CAB 122.901 3.00 +HP5 C2B C3B CAB 129.667 3.00 +HP5 C3B CAB CBB 127.622 3.00 +HP5 C3B CAB O1 115.081 3.00 +HP5 CBB CAB O1 117.298 3.00 +HP5 CAB O1 O2 120.000 3.00 +HP5 CAB CBB H15 119.273 3.00 +HP5 CAB CBB H16 119.273 3.00 +HP5 H15 CBB H16 121.454 3.00 +HP5 C1B NB C4B 105.796 3.00 +HP5 C1A NA C4A 105.249 3.00 +HP5 C4D ND C1D 105.249 3.00 +HP5 C3D C4D CHA 128.506 3.00 +HP5 C3D C4D ND 108.743 1.50 +HP5 CHA C4D ND 122.751 3.00 +HP5 CAD C3D C2D 125.990 1.50 +HP5 CAD C3D C4D 125.377 3.00 +HP5 C2D C3D C4D 108.632 3.00 +HP5 CBD CAD C3D 113.932 3.00 +HP5 CBD CAD H17 108.631 1.50 +HP5 CBD CAD H18 108.631 1.50 +HP5 C3D CAD H17 109.001 1.50 +HP5 C3D CAD H18 109.001 1.50 +HP5 H17 CAD H18 107.419 2.31 +HP5 CGD CBD CAD 114.716 3.00 +HP5 CGD CBD H19 108.586 1.50 +HP5 CGD CBD H20 108.586 1.50 +HP5 CAD CBD H19 108.790 1.50 +HP5 CAD CBD H20 108.790 1.50 +HP5 H19 CBD H20 107.505 1.50 +HP5 O2D CGD O1D 124.063 1.82 +HP5 O2D CGD CBD 117.968 3.00 +HP5 O1D CGD CBD 117.968 3.00 +HP5 C4C NC C1C 105.796 3.00 +HP5 NC C1C C2C 109.291 1.50 +HP5 NC C1C CHC 122.477 3.00 +HP5 C2C C1C CHC 128.232 3.00 +HP5 C1C CHC C4B 124.237 3.00 +HP5 C1C CHC H22 117.882 3.00 +HP5 C4B CHC H22 117.882 3.00 +HP5 NB C4B CHC 121.757 3.00 +HP5 NB C4B C3B 109.294 2.29 +HP5 CHC C4B C3B 128.949 3.00 +HP5 C3C C2C C1C 108.186 3.00 +HP5 C3C C2C CMC 125.036 3.00 +HP5 C1C C2C CMC 126.778 1.50 +HP5 C2C CMC H23 109.572 1.50 +HP5 C2C CMC H24 109.572 1.50 +HP5 C2C CMC H25 109.572 1.50 +HP5 H23 CMC H24 109.322 1.87 +HP5 H23 CMC H25 109.322 1.87 +HP5 H24 CMC H25 109.322 1.87 +HP5 CAC C3C C4C 126.798 3.00 +HP5 CAC C3C C2C 125.770 3.00 +HP5 C4C C3C C2C 107.432 3.00 +HP5 CBC CAC C3C 127.109 3.00 +HP5 CBC CAC H26 116.872 2.59 +HP5 C3C CAC H26 116.019 1.61 +HP5 CAC CBC H27 119.970 1.50 +HP5 CAC CBC H28 119.970 1.50 +HP5 H27 CBC H28 120.061 1.50 +HP5 CHD C4C C3C 128.949 3.00 +HP5 CHD C4C NC 121.757 3.00 +HP5 C3C C4C NC 109.294 2.29 +HP5 C1D CHD C4C 124.237 3.00 +HP5 C1D CHD H29 117.882 3.00 +HP5 C4C CHD H29 117.882 3.00 +HP5 C2D C1D CHD 128.506 3.00 +HP5 C2D C1D ND 108.743 1.50 +HP5 CHD C1D ND 122.751 3.00 +HP5 CMD C2D C3D 124.744 3.00 +HP5 CMD C2D C1D 126.624 1.50 +HP5 C3D C2D C1D 108.632 3.00 +HP5 C2D CMD H30 109.572 1.50 +HP5 C2D CMD H31 109.572 1.50 +HP5 C2D CMD H32 109.572 1.50 +HP5 H30 CMD H31 109.322 1.87 +HP5 H30 CMD H32 109.322 1.87 +HP5 H31 CMD H32 109.322 1.87 +HP5 NB FE NA 90.0 5.0 +HP5 NB FE ND 180.0 5.0 +HP5 NB FE NC 90.0 5.0 +HP5 NA FE ND 90.0 5.0 +HP5 NA FE NC 180.0 5.0 +HP5 ND FE NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HP5 sp3_sp3_20 H1 O2 O1 CAB -150.000 20.0 3 +HP5 sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 +HP5 sp2_sp2_88 NA C4A CHB H11 180.000 5.0 2 +HP5 const_sp2_sp2_7 C3A C4A NA C1A 0.000 0.0 1 +HP5 sp2_sp2_93 C2B C1B CHB C4A 180.000 5.0 2 +HP5 sp2_sp2_96 NB C1B CHB H11 180.000 5.0 2 +HP5 const_101 NB C1B C2B C3B 0.000 0.0 1 +HP5 const_104 CHB C1B C2B CMB 0.000 0.0 1 +HP5 const_13 C2B C1B NB C4B 0.000 0.0 1 +HP5 sp2_sp3_43 C1B C2B CMB H12 150.000 20.0 6 +HP5 const_21 C1B C2B C3B C4B 0.000 0.0 1 +HP5 const_24 CMB C2B C3B CAB 0.000 0.0 1 +HP5 sp2_sp2_105 C4B C3B CAB O1 180.000 5.0 2 +HP5 sp2_sp2_108 C2B C3B CAB CBB 180.000 5.0 2 +HP5 const_17 C2B C3B C4B NB 0.000 0.0 1 +HP5 const_20 CAB C3B C4B CHC 0.000 0.0 1 +HP5 sp2_sp2_113 C3B CAB O1 O2 180.000 5.0 2 +HP5 sp2_sp2_109 C3B CAB CBB H15 180.000 5.0 2 +HP5 sp2_sp2_112 O1 CAB CBB H16 180.000 5.0 2 +HP5 const_15 C3B C4B NB C1B 0.000 0.0 1 +HP5 const_39 C3D C4D ND C1D 0.000 0.0 1 +HP5 const_61 C2D C1D ND C4D 0.000 0.0 1 +HP5 const_41 C2D C3D C4D ND 0.000 0.0 1 +HP5 const_44 CAD C3D C4D CHA 0.000 0.0 1 +HP5 sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 +HP5 const_45 C1D C2D C3D C4D 0.000 0.0 1 +HP5 const_48 CMD C2D C3D CAD 0.000 0.0 1 +HP5 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HP5 sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 +HP5 sp2_sp3_26 O2A CGA CBA CAA 120.000 20.0 6 +HP5 const_83 C2C C1C NC C4C 0.000 0.0 1 +HP5 const_25 C3C C4C NC C1C 0.000 0.0 1 +HP5 sp2_sp2_89 C2C C1C CHC C4B 180.000 5.0 2 +HP5 sp2_sp2_92 NC C1C CHC H22 180.000 5.0 2 +HP5 const_35 NC C1C C2C C3C 0.000 0.0 1 +HP5 const_38 CHC C1C C2C CMC 0.000 0.0 1 +HP5 sp2_sp2_97 C3B C4B CHC C1C 180.000 5.0 2 +HP5 sp2_sp2_100 NB C4B CHC H22 180.000 5.0 2 +HP5 sp2_sp3_37 C3C C2C CMC H23 150.000 20.0 6 +HP5 const_31 C1C C2C C3C C4C 0.000 0.0 1 +HP5 const_34 CMC C2C C3C CAC 0.000 0.0 1 +HP5 sp2_sp2_75 C4C C3C CAC CBC 180.000 5.0 2 +HP5 sp2_sp2_78 C2C C3C CAC H26 180.000 5.0 2 +HP5 const_27 C2C C3C C4C NC 0.000 0.0 1 +HP5 const_30 CAC C3C C4C CHD 0.000 0.0 1 +HP5 sp2_sp2_71 C3C CAC CBC H27 180.000 5.0 2 +HP5 sp2_sp2_74 H26 CAC CBC H28 180.000 5.0 2 +HP5 sp2_sp2_63 C3C C4C CHD C1D 180.000 5.0 2 +HP5 sp2_sp2_66 NC C4C CHD H29 180.000 5.0 2 +HP5 sp2_sp2_57 C2D C1D CHD C4C 180.000 5.0 2 +HP5 sp2_sp2_60 ND C1D CHD H29 180.000 5.0 2 +HP5 const_49 ND C1D C2D C3D 0.000 0.0 1 +HP5 const_52 CHD C1D C2D CMD 0.000 0.0 1 +HP5 sp2_sp3_13 C3D C2D CMD H30 150.000 20.0 6 +HP5 sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +HP5 sp2_sp3_20 C1A C2A CAA CBA -90.000 20.0 6 +HP5 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +HP5 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +HP5 const_79 C1A C2A C3A C4A 0.000 0.0 1 +HP5 const_82 CAA C2A C3A CMA 0.000 0.0 1 +HP5 const_sp2_sp2_5 C2A C1A NA C4A 0.000 0.0 1 +HP5 sp2_sp2_67 C2A C1A CHA C4D 180.000 5.0 2 +HP5 sp2_sp2_70 NA C1A CHA H7 180.000 5.0 2 +HP5 sp2_sp2_53 C3D C4D CHA C1A 180.000 5.0 2 +HP5 sp2_sp2_56 ND C4D CHA H7 180.000 5.0 2 +HP5 sp2_sp3_31 C2A C3A CMA H8 150.000 20.0 6 +HP5 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +HP5 const_12 CMA C3A C4A CHB 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HP5 plan-1 C1A 0.020 +HP5 plan-1 C2A 0.020 +HP5 plan-1 C3A 0.020 +HP5 plan-1 C4A 0.020 +HP5 plan-1 CAA 0.020 +HP5 plan-1 CHA 0.020 +HP5 plan-1 CHB 0.020 +HP5 plan-1 CMA 0.020 +HP5 plan-1 NA 0.020 +HP5 plan-2 C1B 0.020 +HP5 plan-2 C2B 0.020 +HP5 plan-2 C3B 0.020 +HP5 plan-2 C4B 0.020 +HP5 plan-2 CAB 0.020 +HP5 plan-2 CHB 0.020 +HP5 plan-2 CHC 0.020 +HP5 plan-2 CMB 0.020 +HP5 plan-2 NB 0.020 +HP5 plan-3 C1D 0.020 +HP5 plan-3 C2D 0.020 +HP5 plan-3 C3D 0.020 +HP5 plan-3 C4D 0.020 +HP5 plan-3 CAD 0.020 +HP5 plan-3 CHA 0.020 +HP5 plan-3 CHD 0.020 +HP5 plan-3 CMD 0.020 +HP5 plan-3 ND 0.020 +HP5 plan-4 C1C 0.020 +HP5 plan-4 C2C 0.020 +HP5 plan-4 C3C 0.020 +HP5 plan-4 C4C 0.020 +HP5 plan-4 CAC 0.020 +HP5 plan-4 CHC 0.020 +HP5 plan-4 CHD 0.020 +HP5 plan-4 CMC 0.020 +HP5 plan-4 NC 0.020 +HP5 plan-5 CBA 0.020 +HP5 plan-5 CGA 0.020 +HP5 plan-5 O1A 0.020 +HP5 plan-5 O2A 0.020 +HP5 plan-6 C1A 0.020 +HP5 plan-6 C4D 0.020 +HP5 plan-6 CHA 0.020 +HP5 plan-6 H7 0.020 +HP5 plan-7 C1B 0.020 +HP5 plan-7 C4A 0.020 +HP5 plan-7 CHB 0.020 +HP5 plan-7 H11 0.020 +HP5 plan-8 C3B 0.020 +HP5 plan-8 CAB 0.020 +HP5 plan-8 CBB 0.020 +HP5 plan-8 O1 0.020 +HP5 plan-9 CAB 0.020 +HP5 plan-9 CBB 0.020 +HP5 plan-9 H15 0.020 +HP5 plan-9 H16 0.020 +HP5 plan-10 CBD 0.020 +HP5 plan-10 CGD 0.020 +HP5 plan-10 O1D 0.020 +HP5 plan-10 O2D 0.020 +HP5 plan-11 C1C 0.020 +HP5 plan-11 C4B 0.020 +HP5 plan-11 CHC 0.020 +HP5 plan-11 H22 0.020 +HP5 plan-12 C3C 0.020 +HP5 plan-12 CAC 0.020 +HP5 plan-12 CBC 0.020 +HP5 plan-12 H26 0.020 +HP5 plan-13 CAC 0.020 +HP5 plan-13 CBC 0.020 +HP5 plan-13 H27 0.020 +HP5 plan-13 H28 0.020 +HP5 plan-14 C1D 0.020 +HP5 plan-14 C4C 0.020 +HP5 plan-14 CHD 0.020 +HP5 plan-14 H29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HP5 ring-1 C2A YES +HP5 ring-1 C1A YES +HP5 ring-1 C3A YES +HP5 ring-1 C4A YES +HP5 ring-1 NA YES +HP5 ring-2 C1B YES +HP5 ring-2 C2B YES +HP5 ring-2 C3B YES +HP5 ring-2 NB YES +HP5 ring-2 C4B YES +HP5 ring-3 ND YES +HP5 ring-3 C4D YES +HP5 ring-3 C3D YES +HP5 ring-3 C1D YES +HP5 ring-3 C2D YES +HP5 ring-4 NC YES +HP5 ring-4 C1C YES +HP5 ring-4 C2C YES +HP5 ring-4 C3C YES +HP5 ring-4 C4C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HP5 acedrg 290 "dictionary generator" +HP5 acedrg_database 12 "data source" +HP5 rdkit 2019.09.1 "Chemoinformatics tool" +HP5 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HP5 servalcat 0.4.62 'optimization tool' diff --git a/h/HRU.cif b/h/HRU.cif new file mode 100644 index 0000000000..1f0cf0e4ac --- /dev/null +++ b/h/HRU.cif @@ -0,0 +1,344 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HRU HRU . NON-POLYMER 36 14 . + +data_comp_HRU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HRU RU1 RU1 RU RU 0.00 21.745 -29.027 65.943 +HRU C10A C10A C CH3 0 19.149 -29.422 68.654 +HRU C8A C8A C CH1 0 20.256 -28.394 68.952 +HRU C9A C9A C CH3 0 19.706 -27.198 69.744 +HRU C5A C5A C CR6 0 21.067 -27.912 67.739 +HRU C3A C3A C CR16 0 21.209 -26.936 65.522 +HRU C4A C4A C CR16 0 20.452 -27.382 66.597 +HRU C6A C6A C CR16 0 22.462 -27.998 67.753 +HRU C7A C7A C CR16 0 23.213 -27.573 66.665 +HRU N1B N1B N N32 0 21.877 -29.857 64.117 +HRU C2A C2A C CR6 0 22.598 -27.023 65.542 +HRU C1A C1A C CH3 0 23.420 -26.557 64.361 +HRU N4B N4B N N32 0 21.537 -30.956 66.472 +HRU C3B C3B C CH2 0 22.496 -31.697 65.646 +HRU C2B C2B C CH2 0 22.695 -31.062 64.290 +HRU H1 H1 H H 0 18.774 -29.752 69.489 +HRU H2 H2 H H 0 19.525 -30.167 68.157 +HRU H3 H3 H H 0 18.446 -29.006 68.126 +HRU H4 H4 H H 0 20.906 -28.851 69.548 +HRU H5 H5 H H 0 20.426 -26.569 69.918 +HRU H6 H6 H H 0 19.338 -27.506 70.591 +HRU H7 H7 H H 0 19.010 -26.754 69.230 +HRU H12 H12 H H 0 20.778 -26.578 64.763 +HRU H16 H16 H H 0 19.512 -27.298 66.568 +HRU H21 H21 H H 0 22.900 -28.360 68.507 +HRU H22 H22 H H 0 24.154 -27.634 66.696 +HRU H9 H9 H H 0 22.218 -29.331 63.498 +HRU H8 H8 H H 0 21.065 -30.079 63.857 +HRU H13 H13 H H 0 24.282 -26.229 64.668 +HRU H14 H14 H H 0 22.953 -25.841 63.896 +HRU H15 H15 H H 0 23.558 -27.300 63.749 +HRU H10 H10 H H 0 20.710 -31.181 66.269 +HRU H11 H11 H H 0 21.674 -31.093 67.332 +HRU H17 H17 H H 0 22.174 -32.618 65.524 +HRU H18 H18 H H 0 23.361 -31.737 66.111 +HRU H19 H19 H H 0 23.644 -30.829 64.181 +HRU H20 H20 H H 0 22.461 -31.715 63.593 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HRU C10A C(CC[6a]CH)(H)3 +HRU C8A C(C[6a]C[6a]2)(CH3)2(H) +HRU C9A C(CC[6a]CH)(H)3 +HRU C5A C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +HRU C3A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRU C4A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRU C6A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRU C7A C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +HRU N1B N(CCHH)(H)2 +HRU C2A C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +HRU C1A C(C[6a]C[6a]2)(H)3 +HRU N4B N(CCHH)(H)2 +HRU C3B C(CHHN)(NHH)(H)2 +HRU C2B C(CHHN)(NHH)(H)2 +HRU H1 H(CCHH) +HRU H2 H(CCHH) +HRU H3 H(CCHH) +HRU H4 H(CC[6a]CC) +HRU H5 H(CCHH) +HRU H6 H(CCHH) +HRU H7 H(CCHH) +HRU H12 H(C[6a]C[6a]2) +HRU H16 H(C[6a]C[6a]2) +HRU H21 H(C[6a]C[6a]2) +HRU H22 H(C[6a]C[6a]2) +HRU H9 H(NCH) +HRU H8 H(NCH) +HRU H13 H(CC[6a]HH) +HRU H14 H(CC[6a]HH) +HRU H15 H(CC[6a]HH) +HRU H10 H(NCH) +HRU H11 H(NCH) +HRU H17 H(CCHN) +HRU H18 H(CCHN) +HRU H19 H(CCHN) +HRU H20 H(CCHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HRU C5A RU1 SING n 2.22 0.02 2.22 0.02 +HRU RU1 C3A SING n 2.22 0.02 2.22 0.02 +HRU RU1 C4A SING n 2.2 0.02 2.2 0.02 +HRU RU1 C6A SING n 2.22 0.02 2.22 0.02 +HRU RU1 C7A SING n 2.2 0.02 2.2 0.02 +HRU RU1 N1B SING n 2.01 0.02 2.01 0.02 +HRU RU1 C2A SING n 2.22 0.02 2.22 0.02 +HRU RU1 N4B SING n 2.01 0.02 2.01 0.02 +HRU C10A C8A SINGLE n 1.526 0.0144 1.526 0.0144 +HRU C8A C9A SINGLE n 1.526 0.0144 1.526 0.0144 +HRU C8A C5A SINGLE n 1.523 0.0118 1.523 0.0118 +HRU C5A C4A DOUBLE y 1.387 0.0120 1.387 0.0120 +HRU C5A C6A SINGLE y 1.387 0.0120 1.387 0.0120 +HRU C3A C4A SINGLE y 1.384 0.0132 1.384 0.0132 +HRU C3A C2A DOUBLE y 1.382 0.0140 1.382 0.0140 +HRU C6A C7A DOUBLE y 1.384 0.0132 1.384 0.0132 +HRU C7A C2A SINGLE y 1.382 0.0140 1.382 0.0140 +HRU N1B C2B SINGLE n 1.467 0.0200 1.467 0.0200 +HRU C2A C1A SINGLE n 1.505 0.0200 1.505 0.0200 +HRU N4B C3B SINGLE n 1.467 0.0200 1.467 0.0200 +HRU C3B C2B SINGLE n 1.510 0.0135 1.510 0.0135 +HRU C10A H1 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C10A H2 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C10A H3 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C8A H4 SINGLE n 1.092 0.0100 0.993 0.0145 +HRU C9A H5 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C9A H6 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C9A H7 SINGLE n 1.092 0.0100 0.972 0.0148 +HRU C3A H12 SINGLE n 1.085 0.0150 0.944 0.0143 +HRU C4A H16 SINGLE n 1.085 0.0150 0.944 0.0143 +HRU C6A H21 SINGLE n 1.085 0.0150 0.944 0.0143 +HRU C7A H22 SINGLE n 1.085 0.0150 0.944 0.0143 +HRU N1B H9 SINGLE n 1.018 0.0520 0.881 0.0200 +HRU N1B H8 SINGLE n 1.018 0.0520 0.881 0.0200 +HRU C1A H13 SINGLE n 1.092 0.0100 0.972 0.0144 +HRU C1A H14 SINGLE n 1.092 0.0100 0.972 0.0144 +HRU C1A H15 SINGLE n 1.092 0.0100 0.972 0.0144 +HRU N4B H10 SINGLE n 1.018 0.0520 0.881 0.0200 +HRU N4B H11 SINGLE n 1.018 0.0520 0.881 0.0200 +HRU C3B H17 SINGLE n 1.092 0.0100 0.983 0.0200 +HRU C3B H18 SINGLE n 1.092 0.0100 0.983 0.0200 +HRU C2B H19 SINGLE n 1.092 0.0100 0.983 0.0200 +HRU C2B H20 SINGLE n 1.092 0.0100 0.983 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HRU RU1 N1B C2B 109.47 5.0 +HRU RU1 N1B H9 109.47 5.0 +HRU RU1 N1B H8 109.47 5.0 +HRU RU1 N4B C3B 109.47 5.0 +HRU RU1 N4B H10 109.47 5.0 +HRU RU1 N4B H11 109.47 5.0 +HRU C8A C10A H1 109.530 1.50 +HRU C8A C10A H2 109.530 1.50 +HRU C8A C10A H3 109.530 1.50 +HRU H1 C10A H2 109.394 1.50 +HRU H1 C10A H3 109.394 1.50 +HRU H2 C10A H3 109.394 1.50 +HRU C10A C8A C9A 110.205 1.68 +HRU C10A C8A C5A 111.981 3.00 +HRU C10A C8A H4 107.636 1.50 +HRU C9A C8A C5A 111.981 3.00 +HRU C9A C8A H4 107.636 1.50 +HRU C5A C8A H4 106.823 3.00 +HRU C8A C9A H5 109.530 1.50 +HRU C8A C9A H6 109.530 1.50 +HRU C8A C9A H7 109.530 1.50 +HRU H5 C9A H6 109.394 1.50 +HRU H5 C9A H7 109.394 1.50 +HRU H6 C9A H7 109.394 1.50 +HRU C8A C5A C4A 121.065 1.83 +HRU C8A C5A C6A 121.065 1.83 +HRU C4A C5A C6A 117.870 1.50 +HRU C4A C3A C2A 121.194 1.50 +HRU C4A C3A H12 119.528 1.50 +HRU C2A C3A H12 119.278 1.50 +HRU C5A C4A C3A 120.951 1.50 +HRU C5A C4A H16 119.452 1.50 +HRU C3A C4A H16 119.591 1.50 +HRU C5A C6A C7A 120.951 1.50 +HRU C5A C6A H21 119.452 1.50 +HRU C7A C6A H21 119.591 1.50 +HRU C6A C7A C2A 121.194 1.50 +HRU C6A C7A H22 119.528 1.50 +HRU C2A C7A H22 119.278 1.50 +HRU C2B N1B H9 110.354 3.00 +HRU C2B N1B H8 110.354 3.00 +HRU H9 N1B H8 108.079 3.00 +HRU C3A C2A C7A 117.851 1.50 +HRU C3A C2A C1A 121.074 1.75 +HRU C7A C2A C1A 121.074 1.75 +HRU C2A C1A H13 109.565 1.50 +HRU C2A C1A H14 109.565 1.50 +HRU C2A C1A H15 109.565 1.50 +HRU H13 C1A H14 109.334 1.91 +HRU H13 C1A H15 109.334 1.91 +HRU H14 C1A H15 109.334 1.91 +HRU C3B N4B H10 110.354 3.00 +HRU C3B N4B H11 110.354 3.00 +HRU H10 N4B H11 108.079 3.00 +HRU N4B C3B C2B 113.797 3.00 +HRU N4B C3B H17 109.017 2.84 +HRU N4B C3B H18 109.017 2.84 +HRU C2B C3B H17 108.812 2.83 +HRU C2B C3B H18 108.812 2.83 +HRU H17 C3B H18 107.773 2.83 +HRU N1B C2B C3B 113.797 3.00 +HRU N1B C2B H19 109.017 2.84 +HRU N1B C2B H20 109.017 2.84 +HRU C3B C2B H19 108.812 2.83 +HRU C3B C2B H20 108.812 2.83 +HRU H19 C2B H20 107.773 2.83 +HRU C3A RU1 N1B 104.269 8.457 +HRU C3A RU1 C2A 36.715 0.574 +HRU C3A RU1 C4A 37.163 0.65 +HRU C3A RU1 C5A 66.472 0.784 +HRU C3A RU1 C6A 78.54 1.171 +HRU C3A RU1 C7A 66.721 0.606 +HRU C3A RU1 N4B 154.537 18.308 +HRU N1B RU1 C2A 101.819 5.937 +HRU N1B RU1 C4A 128.028 16.71 +HRU N1B RU1 C5A 158.182 14.151 +HRU N1B RU1 C6A 155.123 18.685 +HRU N1B RU1 C7A 121.655 15.143 +HRU N1B RU1 N4B 86.815 3.917 +HRU C2A RU1 C4A 66.653 0.702 +HRU C2A RU1 C5A 78.273 1.111 +HRU C2A RU1 C6A 66.459 0.78 +HRU C2A RU1 C7A 37.046 0.712 +HRU C2A RU1 N4B 158.41 15.84 +HRU C4A RU1 C5A 37.07 0.697 +HRU C4A RU1 C6A 66.744 0.589 +HRU C4A RU1 C7A 79.309 1.045 +HRU C4A RU1 N4B 122.081 15.948 +HRU C5A RU1 C6A 36.726 0.577 +HRU C5A RU1 C7A 66.663 0.704 +HRU C5A RU1 N4B 102.167 6.843 +HRU C6A RU1 C7A 37.167 0.652 +HRU C6A RU1 N4B 104.361 8.401 +HRU C7A RU1 N4B 127.8 17.028 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HRU sp3_sp3_2 H1 C10A C8A C9A -60.000 10.0 3 +HRU sp3_sp3_25 C2B C3B N4B H10 180.000 10.0 3 +HRU sp3_sp3_31 N1B C2B C3B N4B 180.000 10.0 3 +HRU sp3_sp3_10 C10A C8A C9A H5 180.000 10.0 3 +HRU sp2_sp3_2 C4A C5A C8A C10A -90.000 20.0 6 +HRU const_sp2_sp2_1 C3A C4A C5A C6A 0.000 0.0 1 +HRU const_sp2_sp2_4 H16 C4A C5A C8A 0.000 0.0 1 +HRU const_21 C4A C5A C6A C7A 0.000 0.0 1 +HRU const_24 C8A C5A C6A H21 0.000 0.0 1 +HRU const_sp2_sp2_5 C2A C3A C4A C5A 0.000 0.0 1 +HRU const_sp2_sp2_8 H12 C3A C4A H16 0.000 0.0 1 +HRU const_sp2_sp2_9 C7A C2A C3A C4A 0.000 0.0 1 +HRU const_12 C1A C2A C3A H12 0.000 0.0 1 +HRU const_17 C5A C6A C7A C2A 0.000 0.0 1 +HRU const_20 H21 C6A C7A H22 0.000 0.0 1 +HRU const_13 C3A C2A C7A C6A 0.000 0.0 1 +HRU const_16 C1A C2A C7A H22 0.000 0.0 1 +HRU sp3_sp3_19 C3B C2B N1B H9 180.000 10.0 3 +HRU sp2_sp3_7 C3A C2A C1A H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HRU chir_1 C8A C5A C10A C9A both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HRU plan-1 C1A 0.020 +HRU plan-1 C2A 0.020 +HRU plan-1 C3A 0.020 +HRU plan-1 C4A 0.020 +HRU plan-1 C5A 0.020 +HRU plan-1 C6A 0.020 +HRU plan-1 C7A 0.020 +HRU plan-1 C8A 0.020 +HRU plan-1 H12 0.020 +HRU plan-1 H16 0.020 +HRU plan-1 H21 0.020 +HRU plan-1 H22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HRU ring-1 C5A YES +HRU ring-1 C3A YES +HRU ring-1 C4A YES +HRU ring-1 C6A YES +HRU ring-1 C7A YES +HRU ring-1 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HRU acedrg 290 "dictionary generator" +HRU acedrg_database 12 "data source" +HRU rdkit 2019.09.1 "Chemoinformatics tool" +HRU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HRU servalcat 0.4.62 'optimization tool' diff --git a/h/HWS.cif b/h/HWS.cif new file mode 100644 index 0000000000..6825019b24 --- /dev/null +++ b/h/HWS.cif @@ -0,0 +1,778 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +HWS HWS COPROGEN NON-POLYMER 107 54 . + +data_comp_HWS + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HWS FE FE FE FE 3.00 30.561 6.921 22.929 +HWS C1 C1 C CR6 0 34.438 2.564 25.219 +HWS C2 C2 C CH1 0 33.586 3.603 25.937 +HWS C3 C3 C CH2 0 32.095 3.199 25.978 +HWS C4 C4 C CH2 0 31.142 4.057 26.848 +HWS C5 C5 C CH2 0 29.862 4.632 26.203 +HWS N1 N1 N NH0 0 29.962 5.160 24.839 +HWS C6 C6 C C 0 28.991 5.174 23.899 +HWS O1 O1 O O 0 34.458 1.398 25.636 +HWS N2 N2 N NR16 0 33.795 4.954 25.403 +HWS O2 O2 O OC -1 31.046 5.792 24.529 +HWS O3 O3 O O 0 28.698 6.270 23.430 +HWS C7 C7 C CR6 0 34.567 5.353 24.393 +HWS C8 C8 C CH1 0 35.357 4.299 23.627 +HWS C9 C9 C CH2 0 35.143 4.373 22.098 +HWS C10 C10 C CH2 0 33.781 3.906 21.530 +HWS C11 C11 C CH2 0 33.096 4.835 20.500 +HWS O4 O4 O O 0 34.693 6.549 24.094 +HWS N3 N3 N NR16 0 35.150 2.949 24.160 +HWS C12 C12 C CH3 0 29.965 2.321 22.768 +HWS C13 C13 C C 0 28.695 2.694 23.495 +HWS C14 C14 C CH2 0 28.040 1.594 24.314 +HWS C15 C15 C CH2 0 26.907 0.877 23.605 +HWS O5 O5 O OH1 0 25.648 1.410 23.984 +HWS C16 C16 C C1 0 28.222 3.939 23.585 +HWS N4 N4 N NH0 0 32.167 5.830 21.039 +HWS C17 C17 C C 0 31.104 6.382 20.421 +HWS C18 C18 C C1 0 31.291 6.999 19.075 +HWS C19 C19 C C 0 30.404 7.540 18.232 +HWS C20 C20 C CH2 0 30.844 8.713 17.343 +HWS C21 C21 C CH2 0 30.569 10.098 17.890 +HWS O6 O6 O O 0 31.095 10.180 19.245 +HWS O7 O7 O OC -1 32.338 6.233 22.254 +HWS O8 O8 O O 0 30.038 6.397 21.035 +HWS C23 C23 C C 0 31.432 11.369 19.744 +HWS C24 C24 C CH1 0 32.918 11.426 20.092 +HWS C25 C25 C CH2 0 33.222 10.621 21.374 +HWS C26 C26 C CH2 0 32.749 11.218 22.714 +HWS C27 C27 C CH2 0 32.670 10.256 23.902 +HWS N5 N5 N NH0 0 31.595 9.270 23.790 +HWS C28 C28 C C 0 30.259 9.432 23.656 +HWS C29 C29 C C1 0 29.551 10.341 24.603 +HWS C30 C30 C C 0 28.248 10.468 24.881 +HWS C31 C31 C CH2 0 27.718 11.831 25.297 +HWS C32 C32 C CH2 0 27.365 12.730 24.127 +HWS O9 O9 O OH1 0 26.125 12.358 23.548 +HWS O10 O10 O O 0 30.659 12.267 19.932 +HWS O11 O11 O OC -1 32.000 8.047 23.801 +HWS O12 O12 O O 0 29.689 8.744 22.810 +HWS C33 C33 C CH3 0 27.218 9.370 24.754 +HWS N6 N6 N NH1 0 33.404 12.799 20.165 +HWS C34 C34 C C 0 34.647 13.177 19.838 +HWS O13 O13 O O 0 35.404 12.484 19.131 +HWS C35 C35 C CH3 0 35.133 14.484 20.438 +HWS C22 C22 C CH3 0 28.950 7.148 18.126 +HWS H1 H1 H H 0 33.883 3.601 26.871 +HWS H2 H2 H H 0 32.047 2.275 26.293 +HWS H3 H3 H H 0 31.785 3.211 25.054 +HWS H4 H4 H H 0 31.648 4.803 27.234 +HWS H5 H5 H H 0 30.875 3.520 27.623 +HWS H6 H6 H H 0 29.195 3.938 26.219 +HWS H7 H7 H H 0 29.543 5.342 26.774 +HWS H9 H9 H H 0 33.388 5.593 25.827 +HWS H10 H10 H H 0 36.302 4.523 23.756 +HWS H11 H11 H H 0 35.300 5.301 21.830 +HWS H12 H12 H H 0 35.846 3.828 21.692 +HWS H13 H13 H H 0 33.908 3.028 21.112 +HWS H14 H14 H H 0 33.158 3.747 22.271 +HWS H15 H15 H H 0 33.783 5.297 20.001 +HWS H16 H16 H H 0 32.616 4.279 19.875 +HWS H17 H17 H H 0 35.590 2.322 23.748 +HWS H18 H18 H H 0 30.235 1.415 22.983 +HWS H19 H19 H H 0 30.673 2.931 23.019 +HWS H20 H20 H H 0 29.819 2.387 21.812 +HWS H21 H21 H H 0 27.691 1.982 25.141 +HWS H22 H22 H H 0 28.712 0.932 24.571 +HWS H23 H23 H H 0 26.935 -0.075 23.830 +HWS H24 H24 H H 0 27.017 0.961 22.637 +HWS H25 H25 H H 0 25.038 0.981 23.584 +HWS H26 H26 H H 0 27.298 4.046 23.478 +HWS H28 H28 H H 0 32.190 7.076 18.829 +HWS H30 H30 H H 0 31.807 8.644 17.177 +HWS H31 H31 H H 0 30.398 8.640 16.473 +HWS H32 H32 H H 0 29.603 10.267 17.903 +HWS H33 H33 H H 0 30.994 10.773 17.320 +HWS H34 H34 H H 0 33.404 10.960 19.360 +HWS H35 H35 H H 0 34.192 10.493 21.426 +HWS H36 H36 H H 0 32.820 9.731 21.273 +HWS H37 H37 H H 0 31.860 11.619 22.593 +HWS H38 H38 H H 0 33.356 11.949 22.959 +HWS H39 H39 H H 0 32.535 10.774 24.705 +HWS H40 H40 H H 0 33.518 9.799 23.986 +HWS H42 H42 H H 0 30.119 10.947 25.032 +HWS H43 H43 H H 0 28.391 12.283 25.843 +HWS H44 H44 H H 0 26.923 11.718 25.855 +HWS H45 H45 H H 0 27.313 13.657 24.432 +HWS H46 H46 H H 0 28.068 12.674 23.448 +HWS H47 H47 H H 0 25.965 12.866 22.891 +HWS H48 H48 H H 0 26.323 9.723 24.873 +HWS H49 H49 H H 0 27.383 8.693 25.428 +HWS H50 H50 H H 0 27.281 8.965 23.877 +HWS H51 H51 H H 0 32.855 13.380 20.524 +HWS H52 H52 H H 0 35.983 14.727 20.042 +HWS H53 H53 H H 0 35.246 14.378 21.395 +HWS H54 H54 H H 0 34.484 15.182 20.267 +HWS H8 H8 H H 0 28.496 7.691 17.462 +HWS H27 H27 H H 0 28.517 7.272 18.984 +HWS H29 H29 H H 0 28.885 6.215 17.870 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HWS C1 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +HWS C2 C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>} +HWS C3 C(C[6]C[6]N[6]H)(CCHH)(H)2 +HWS C4 C(CC[6]HH)(CHHN)(H)2 +HWS C5 C(CCHH)(NCO)(H)2 +HWS N1 N(CCHH)(CCO)(O) +HWS C6 C(CCH)(NCO)(O) +HWS O1 O(C[6]C[6]N[6]) +HWS N2 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +HWS O2 O(NCC) +HWS O3 O(CCN) +HWS C7 C[6](C[6]N[6]CH)(N[6]C[6]H)(O){1|C<3>,1|C<4>,2|H<1>} +HWS C8 C[6](C[6]N[6]O)(N[6]C[6]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>} +HWS C9 C(C[6]C[6]N[6]H)(CCHH)(H)2 +HWS C10 C(CC[6]HH)(CHHN)(H)2 +HWS C11 C(CCHH)(NCO)(H)2 +HWS O4 O(C[6]C[6]N[6]) +HWS N3 N[6](C[6]C[6]CH)(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>} +HWS C12 C(CCC)(H)3 +HWS C13 C(CCHH)(CH3)(CCH) +HWS C14 C(CHHO)(CCC)(H)2 +HWS C15 C(CCHH)(OH)(H)2 +HWS O5 O(CCHH)(H) +HWS C16 C(CCC)(CNO)(H) +HWS N4 N(CCHH)(CCO)(O) +HWS C17 C(CCH)(NCO)(O) +HWS C18 C(CCC)(CNO)(H) +HWS C19 C(CCHH)(CH3)(CCH) +HWS C20 C(CHHO)(CCC)(H)2 +HWS C21 C(CCHH)(OC)(H)2 +HWS O6 O(CCHH)(CCO) +HWS O7 O(NCC) +HWS O8 O(CCN) +HWS C23 C(CCHN)(OC)(O) +HWS C24 C(CCHH)(COO)(NCH)(H) +HWS C25 C(CCHH)(CCHN)(H)2 +HWS C26 C(CCHH)(CHHN)(H)2 +HWS C27 C(CCHH)(NCO)(H)2 +HWS N5 N(CCHH)(CCO)(O) +HWS C28 C(CCH)(NCO)(O) +HWS C29 C(CCC)(CNO)(H) +HWS C30 C(CCHH)(CH3)(CCH) +HWS C31 C(CHHO)(CCC)(H)2 +HWS C32 C(CCHH)(OH)(H)2 +HWS O9 O(CCHH)(H) +HWS O10 O(CCO) +HWS O11 O(NCC) +HWS O12 O(CCN) +HWS C33 C(CCC)(H)3 +HWS N6 N(CCCH)(CCO)(H) +HWS C34 C(CH3)(NCH)(O) +HWS O13 O(CCN) +HWS C35 C(CNO)(H)3 +HWS C22 C(CCC)(H)3 +HWS H1 H(C[6]C[6]N[6]C) +HWS H2 H(CC[6]CH) +HWS H3 H(CC[6]CH) +HWS H4 H(CCCH) +HWS H5 H(CCCH) +HWS H6 H(CCHN) +HWS H7 H(CCHN) +HWS H9 H(N[6]C[6]2) +HWS H10 H(C[6]C[6]N[6]C) +HWS H11 H(CC[6]CH) +HWS H12 H(CC[6]CH) +HWS H13 H(CCCH) +HWS H14 H(CCCH) +HWS H15 H(CCHN) +HWS H16 H(CCHN) +HWS H17 H(N[6]C[6]2) +HWS H18 H(CCHH) +HWS H19 H(CCHH) +HWS H20 H(CCHH) +HWS H21 H(CCCH) +HWS H22 H(CCCH) +HWS H23 H(CCHO) +HWS H24 H(CCHO) +HWS H25 H(OC) +HWS H26 H(CCC) +HWS H28 H(CCC) +HWS H30 H(CCCH) +HWS H31 H(CCCH) +HWS H32 H(CCHO) +HWS H33 H(CCHO) +HWS H34 H(CCCN) +HWS H35 H(CCCH) +HWS H36 H(CCCH) +HWS H37 H(CCCH) +HWS H38 H(CCCH) +HWS H39 H(CCHN) +HWS H40 H(CCHN) +HWS H42 H(CCC) +HWS H43 H(CCCH) +HWS H44 H(CCCH) +HWS H45 H(CCHO) +HWS H46 H(CCHO) +HWS H47 H(OC) +HWS H48 H(CCHH) +HWS H49 H(CCHH) +HWS H50 H(CCHH) +HWS H51 H(NCC) +HWS H52 H(CCHH) +HWS H53 H(CCHH) +HWS H54 H(CCHH) +HWS H8 H(CCHH) +HWS H27 H(CCHH) +HWS H29 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HWS O8 FE SING n 2.02 0.02 2.02 0.02 +HWS O11 FE SING n 2.02 0.02 2.02 0.02 +HWS O3 FE SING n 2.02 0.02 2.02 0.02 +HWS O7 FE SING n 2.02 0.02 2.02 0.02 +HWS FE O12 SING n 2.02 0.02 2.02 0.02 +HWS FE O2 SING n 2.02 0.02 2.02 0.02 +HWS C20 C21 SINGLE n 1.510 0.0100 1.510 0.0100 +HWS C21 O6 SINGLE n 1.452 0.0100 1.452 0.0100 +HWS C19 C20 SINGLE n 1.518 0.0132 1.518 0.0132 +HWS O6 C23 SINGLE n 1.329 0.0102 1.329 0.0102 +HWS C23 O10 DOUBLE n 1.198 0.0100 1.198 0.0100 +HWS C23 C24 SINGLE n 1.519 0.0124 1.519 0.0124 +HWS C18 C19 DOUBLE n 1.330 0.0100 1.330 0.0100 +HWS C34 O13 DOUBLE n 1.238 0.0200 1.238 0.0200 +HWS C17 C18 SINGLE n 1.475 0.0163 1.475 0.0163 +HWS C24 N6 SINGLE n 1.451 0.0100 1.451 0.0100 +HWS C24 C25 SINGLE n 1.537 0.0103 1.537 0.0103 +HWS N6 C34 SINGLE n 1.328 0.0113 1.328 0.0113 +HWS C34 C35 SINGLE n 1.511 0.0200 1.511 0.0200 +HWS C30 C33 SINGLE n 1.503 0.0100 1.503 0.0100 +HWS C25 C26 SINGLE n 1.520 0.0200 1.520 0.0200 +HWS C17 O8 DOUBLE n 1.230 0.0113 1.230 0.0113 +HWS N4 C17 SINGLE n 1.341 0.0200 1.341 0.0200 +HWS C32 O9 SINGLE n 1.418 0.0189 1.418 0.0189 +HWS C12 C13 SINGLE n 1.503 0.0100 1.503 0.0100 +HWS C30 C31 SINGLE n 1.510 0.0100 1.510 0.0100 +HWS C29 C30 DOUBLE n 1.330 0.0100 1.330 0.0100 +HWS C31 C32 SINGLE n 1.514 0.0104 1.514 0.0104 +HWS C11 N4 SINGLE n 1.455 0.0111 1.455 0.0111 +HWS C10 C11 SINGLE n 1.521 0.0200 1.521 0.0200 +HWS N4 O7 SINGLE n 1.298 0.0200 1.298 0.0200 +HWS C26 C27 SINGLE n 1.521 0.0200 1.521 0.0200 +HWS C9 C10 SINGLE n 1.518 0.0200 1.518 0.0200 +HWS N5 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +HWS C6 O3 DOUBLE n 1.230 0.0113 1.230 0.0113 +HWS N5 C28 SINGLE n 1.341 0.0200 1.341 0.0200 +HWS C27 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +HWS C28 C29 SINGLE n 1.475 0.0163 1.475 0.0163 +HWS C28 O12 DOUBLE n 1.230 0.0113 1.230 0.0113 +HWS C8 C9 SINGLE n 1.538 0.0100 1.538 0.0100 +HWS C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 +HWS C13 C16 DOUBLE n 1.330 0.0100 1.330 0.0100 +HWS C14 C15 SINGLE n 1.514 0.0104 1.514 0.0104 +HWS C15 O5 SINGLE n 1.418 0.0189 1.418 0.0189 +HWS C8 N3 SINGLE n 1.459 0.0100 1.459 0.0100 +HWS C1 N3 SINGLE n 1.327 0.0100 1.327 0.0100 +HWS C1 O1 DOUBLE n 1.237 0.0100 1.237 0.0100 +HWS C6 C16 SINGLE n 1.475 0.0163 1.475 0.0163 +HWS N1 C6 SINGLE n 1.341 0.0200 1.341 0.0200 +HWS C7 C8 SINGLE n 1.517 0.0100 1.517 0.0100 +HWS C1 C2 SINGLE n 1.517 0.0100 1.517 0.0100 +HWS N1 O2 SINGLE n 1.298 0.0200 1.298 0.0200 +HWS C5 N1 SINGLE n 1.455 0.0111 1.455 0.0111 +HWS C7 O4 DOUBLE n 1.237 0.0100 1.237 0.0100 +HWS N2 C7 SINGLE n 1.327 0.0100 1.327 0.0100 +HWS C2 C3 SINGLE n 1.538 0.0100 1.538 0.0100 +HWS C3 C4 SINGLE n 1.518 0.0200 1.518 0.0200 +HWS C2 N2 SINGLE n 1.459 0.0100 1.459 0.0100 +HWS C4 C5 SINGLE n 1.521 0.0200 1.521 0.0200 +HWS C19 C22 SINGLE n 1.503 0.0100 1.503 0.0100 +HWS C2 H1 SINGLE n 1.092 0.0100 0.979 0.0200 +HWS C3 H2 SINGLE n 1.092 0.0100 0.978 0.0154 +HWS C3 H3 SINGLE n 1.092 0.0100 0.978 0.0154 +HWS C4 H4 SINGLE n 1.092 0.0100 0.980 0.0169 +HWS C4 H5 SINGLE n 1.092 0.0100 0.980 0.0169 +HWS C5 H6 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS C5 H7 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS N2 H9 SINGLE n 1.013 0.0120 0.867 0.0200 +HWS C8 H10 SINGLE n 1.092 0.0100 0.979 0.0200 +HWS C9 H11 SINGLE n 1.092 0.0100 0.978 0.0154 +HWS C9 H12 SINGLE n 1.092 0.0100 0.978 0.0154 +HWS C10 H13 SINGLE n 1.092 0.0100 0.980 0.0169 +HWS C10 H14 SINGLE n 1.092 0.0100 0.980 0.0169 +HWS C11 H15 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS C11 H16 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS N3 H17 SINGLE n 1.013 0.0120 0.867 0.0200 +HWS C12 H18 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C12 H19 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C12 H20 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C14 H21 SINGLE n 1.092 0.0100 0.977 0.0121 +HWS C14 H22 SINGLE n 1.092 0.0100 0.977 0.0121 +HWS C15 H23 SINGLE n 1.092 0.0100 0.978 0.0156 +HWS C15 H24 SINGLE n 1.092 0.0100 0.978 0.0156 +HWS O5 H25 SINGLE n 0.972 0.0180 0.846 0.0200 +HWS C16 H26 SINGLE n 1.085 0.0150 0.935 0.0103 +HWS C18 H28 SINGLE n 1.085 0.0150 0.935 0.0103 +HWS C20 H30 SINGLE n 1.092 0.0100 0.979 0.0156 +HWS C20 H31 SINGLE n 1.092 0.0100 0.979 0.0156 +HWS C21 H32 SINGLE n 1.092 0.0100 0.980 0.0149 +HWS C21 H33 SINGLE n 1.092 0.0100 0.980 0.0149 +HWS C24 H34 SINGLE n 1.092 0.0100 0.995 0.0153 +HWS C25 H35 SINGLE n 1.092 0.0100 0.980 0.0200 +HWS C25 H36 SINGLE n 1.092 0.0100 0.980 0.0200 +HWS C26 H37 SINGLE n 1.092 0.0100 0.982 0.0161 +HWS C26 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +HWS C27 H39 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS C27 H40 SINGLE n 1.092 0.0100 0.965 0.0200 +HWS C29 H42 SINGLE n 1.085 0.0150 0.935 0.0103 +HWS C31 H43 SINGLE n 1.092 0.0100 0.977 0.0121 +HWS C31 H44 SINGLE n 1.092 0.0100 0.977 0.0121 +HWS C32 H45 SINGLE n 1.092 0.0100 0.978 0.0156 +HWS C32 H46 SINGLE n 1.092 0.0100 0.978 0.0156 +HWS O9 H47 SINGLE n 0.972 0.0180 0.846 0.0200 +HWS C33 H48 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C33 H49 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C33 H50 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS N6 H51 SINGLE n 1.013 0.0120 0.872 0.0200 +HWS C35 H52 SINGLE n 1.092 0.0100 0.969 0.0173 +HWS C35 H53 SINGLE n 1.092 0.0100 0.969 0.0173 +HWS C35 H54 SINGLE n 1.092 0.0100 0.969 0.0173 +HWS C22 H8 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C22 H27 SINGLE n 1.092 0.0100 0.969 0.0191 +HWS C22 H29 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +HWS FE O8 C17 109.47 5.0 +HWS FE O11 N5 109.47 5.0 +HWS FE O3 C6 109.47 5.0 +HWS FE O7 N4 109.47 5.0 +HWS FE O12 C28 109.47 5.0 +HWS FE O2 N1 109.47 5.0 +HWS N3 C1 O1 123.043 1.50 +HWS N3 C1 C2 117.169 1.71 +HWS O1 C1 C2 119.788 1.50 +HWS C1 C2 C3 111.679 1.50 +HWS C1 C2 N2 112.033 1.50 +HWS C1 C2 H1 107.038 3.00 +HWS C3 C2 N2 111.494 1.50 +HWS C3 C2 H1 105.627 3.00 +HWS N2 C2 H1 108.415 3.00 +HWS C2 C3 C4 115.450 1.50 +HWS C2 C3 H2 107.375 3.00 +HWS C2 C3 H3 107.375 3.00 +HWS C4 C3 H2 108.403 1.50 +HWS C4 C3 H3 108.403 1.50 +HWS H2 C3 H3 107.742 1.97 +HWS C3 C4 C5 111.658 3.00 +HWS C3 C4 H4 108.836 1.50 +HWS C3 C4 H5 108.836 1.50 +HWS C5 C4 H4 108.801 1.50 +HWS C5 C4 H5 108.801 1.50 +HWS H4 C4 H5 107.188 3.00 +HWS N1 C5 C4 112.266 2.83 +HWS N1 C5 H6 109.678 1.50 +HWS N1 C5 H7 109.678 1.50 +HWS C4 C5 H6 109.155 1.50 +HWS C4 C5 H7 109.155 1.50 +HWS H6 C5 H7 108.421 1.50 +HWS C6 N1 O2 123.546 3.00 +HWS C6 N1 C5 121.975 3.00 +HWS O2 N1 C5 114.479 2.93 +HWS O3 C6 C16 122.319 3.00 +HWS O3 C6 N1 122.862 2.42 +HWS C16 C6 N1 114.819 3.00 +HWS C7 N2 C2 125.065 3.00 +HWS C7 N2 H9 118.382 3.00 +HWS C2 N2 H9 116.553 3.00 +HWS C8 C7 O4 119.788 1.50 +HWS C8 C7 N2 117.169 1.71 +HWS O4 C7 N2 123.043 1.50 +HWS C9 C8 N3 111.494 1.50 +HWS C9 C8 C7 111.679 1.50 +HWS C9 C8 H10 105.627 3.00 +HWS N3 C8 C7 112.033 1.50 +HWS N3 C8 H10 108.415 3.00 +HWS C7 C8 H10 107.038 3.00 +HWS C10 C9 C8 115.450 1.50 +HWS C10 C9 H11 108.403 1.50 +HWS C10 C9 H12 108.403 1.50 +HWS C8 C9 H11 107.375 3.00 +HWS C8 C9 H12 107.375 3.00 +HWS H11 C9 H12 107.742 1.97 +HWS C11 C10 C9 111.658 3.00 +HWS C11 C10 H13 108.801 1.50 +HWS C11 C10 H14 108.801 1.50 +HWS C9 C10 H13 108.836 1.50 +HWS C9 C10 H14 108.836 1.50 +HWS H13 C10 H14 107.188 3.00 +HWS N4 C11 C10 112.266 2.83 +HWS N4 C11 H15 109.678 1.50 +HWS N4 C11 H16 109.678 1.50 +HWS C10 C11 H15 109.155 1.50 +HWS C10 C11 H16 109.155 1.50 +HWS H15 C11 H16 108.421 1.50 +HWS C8 N3 C1 125.065 3.00 +HWS C8 N3 H17 116.553 3.00 +HWS C1 N3 H17 118.382 3.00 +HWS C13 C12 H18 109.593 1.50 +HWS C13 C12 H19 109.593 1.50 +HWS C13 C12 H20 109.593 1.50 +HWS H18 C12 H19 109.310 2.16 +HWS H18 C12 H20 109.310 2.16 +HWS H19 C12 H20 109.310 2.16 +HWS C12 C13 C14 115.142 1.50 +HWS C12 C13 C16 125.550 1.50 +HWS C14 C13 C16 119.309 1.50 +HWS C13 C14 C15 113.152 1.50 +HWS C13 C14 H21 109.016 1.50 +HWS C13 C14 H22 109.016 1.50 +HWS C15 C14 H21 108.978 1.50 +HWS C15 C14 H22 108.978 1.50 +HWS H21 C14 H22 107.892 1.50 +HWS C14 C15 O5 111.000 1.53 +HWS C14 C15 H23 109.428 1.50 +HWS C14 C15 H24 109.428 1.50 +HWS O5 C15 H23 109.258 1.50 +HWS O5 C15 H24 109.258 1.50 +HWS H23 C15 H24 108.018 1.50 +HWS C15 O5 H25 108.921 3.00 +HWS C13 C16 C6 125.777 3.00 +HWS C13 C16 H26 116.503 1.50 +HWS C6 C16 H26 117.720 3.00 +HWS C17 N4 C11 121.975 3.00 +HWS C17 N4 O7 123.546 3.00 +HWS C11 N4 O7 114.479 2.93 +HWS C18 C17 O8 122.319 3.00 +HWS C18 C17 N4 114.819 3.00 +HWS O8 C17 N4 122.862 2.42 +HWS C19 C18 C17 125.777 3.00 +HWS C19 C18 H28 116.503 1.50 +HWS C17 C18 H28 117.720 3.00 +HWS C20 C19 C18 119.309 1.50 +HWS C20 C19 C22 115.142 1.50 +HWS C18 C19 C22 125.550 1.50 +HWS C21 C20 C19 113.850 3.00 +HWS C21 C20 H30 108.483 1.50 +HWS C21 C20 H31 108.483 1.50 +HWS C19 C20 H30 109.016 1.50 +HWS C19 C20 H31 109.016 1.50 +HWS H30 C20 H31 107.892 1.50 +HWS C20 C21 O6 106.729 3.00 +HWS C20 C21 H32 110.056 1.50 +HWS C20 C21 H33 110.056 1.50 +HWS O6 C21 H32 109.607 2.13 +HWS O6 C21 H33 109.607 2.13 +HWS H32 C21 H33 108.496 1.95 +HWS C21 O6 C23 117.244 1.50 +HWS O6 C23 O10 124.224 1.50 +HWS O6 C23 C24 111.346 1.78 +HWS O10 C23 C24 124.429 1.80 +HWS C23 C24 N6 110.135 3.00 +HWS C23 C24 C25 110.354 3.00 +HWS C23 C24 H34 108.041 1.69 +HWS N6 C24 C25 112.790 2.23 +HWS N6 C24 H34 108.375 1.76 +HWS C25 C24 H34 108.116 2.79 +HWS C24 C25 C26 112.888 3.00 +HWS C24 C25 H35 108.657 1.50 +HWS C24 C25 H36 108.657 1.50 +HWS C26 C25 H35 108.721 1.50 +HWS C26 C25 H36 108.721 1.50 +HWS H35 C25 H36 107.655 1.50 +HWS C25 C26 C27 114.822 3.00 +HWS C25 C26 H37 109.216 1.64 +HWS C25 C26 H38 109.216 1.64 +HWS C27 C26 H37 108.518 1.50 +HWS C27 C26 H38 108.518 1.50 +HWS H37 C26 H38 107.958 2.23 +HWS C26 C27 N5 112.266 2.83 +HWS C26 C27 H39 109.148 1.50 +HWS C26 C27 H40 109.148 1.50 +HWS N5 C27 H39 109.678 1.50 +HWS N5 C27 H40 109.678 1.50 +HWS H39 C27 H40 108.421 1.50 +HWS O11 N5 C28 123.546 3.00 +HWS O11 N5 C27 114.479 2.93 +HWS C28 N5 C27 121.975 3.00 +HWS N5 C28 C29 114.819 3.00 +HWS N5 C28 O12 122.862 2.42 +HWS C29 C28 O12 122.319 3.00 +HWS C30 C29 C28 125.777 3.00 +HWS C30 C29 H42 116.503 1.50 +HWS C28 C29 H42 117.720 3.00 +HWS C33 C30 C31 115.142 1.50 +HWS C33 C30 C29 125.550 1.50 +HWS C31 C30 C29 119.309 1.50 +HWS C30 C31 C32 113.152 1.50 +HWS C30 C31 H43 109.016 1.50 +HWS C30 C31 H44 109.016 1.50 +HWS C32 C31 H43 108.978 1.50 +HWS C32 C31 H44 108.978 1.50 +HWS H43 C31 H44 107.892 1.50 +HWS O9 C32 C31 111.000 1.53 +HWS O9 C32 H45 109.258 1.50 +HWS O9 C32 H46 109.258 1.50 +HWS C31 C32 H45 109.428 1.50 +HWS C31 C32 H46 109.428 1.50 +HWS H45 C32 H46 108.018 1.50 +HWS C32 O9 H47 108.921 3.00 +HWS C30 C33 H48 109.593 1.50 +HWS C30 C33 H49 109.593 1.50 +HWS C30 C33 H50 109.593 1.50 +HWS H48 C33 H49 109.310 2.16 +HWS H48 C33 H50 109.310 2.16 +HWS H49 C33 H50 109.310 2.16 +HWS C24 N6 C34 122.133 1.50 +HWS C24 N6 H51 118.559 3.00 +HWS C34 N6 H51 119.308 3.00 +HWS O13 C34 N6 121.993 1.50 +HWS O13 C34 C35 121.850 1.50 +HWS N6 C34 C35 116.157 1.50 +HWS C34 C35 H52 109.595 1.53 +HWS C34 C35 H53 109.595 1.53 +HWS C34 C35 H54 109.595 1.53 +HWS H52 C35 H53 109.363 2.66 +HWS H52 C35 H54 109.363 2.66 +HWS H53 C35 H54 109.363 2.66 +HWS C19 C22 H8 109.593 1.50 +HWS C19 C22 H27 109.593 1.50 +HWS C19 C22 H29 109.593 1.50 +HWS H8 C22 H27 109.310 2.16 +HWS H8 C22 H29 109.310 2.16 +HWS H27 C22 H29 109.310 2.16 +HWS O3 FE O12 86.833 4.112 +HWS O3 FE O2 75.703 4.373 +HWS O3 FE O7 133.236 9.201 +HWS O3 FE O8 86.833 4.112 +HWS O3 FE O11 133.236 9.201 +HWS O12 FE O2 133.236 9.201 +HWS O12 FE O7 133.236 9.201 +HWS O12 FE O8 86.833 4.112 +HWS O12 FE O11 75.703 4.373 +HWS O2 FE O7 86.833 4.112 +HWS O2 FE O8 133.236 9.201 +HWS O2 FE O11 86.833 4.112 +HWS O7 FE O8 75.703 4.373 +HWS O7 FE O11 86.833 4.112 +HWS O8 FE O11 133.236 9.201 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +HWS sp2_sp3_83 O1 C1 C2 C3 -60.000 20.0 6 +HWS sp2_sp2_1 C2 C1 N3 C8 0.000 5.0 1 +HWS sp2_sp2_4 O1 C1 N3 H17 0.000 5.0 1 +HWS sp2_sp3_11 O4 C7 C8 C9 -60.000 20.0 6 +HWS sp3_sp3_70 N3 C8 C9 C10 180.000 10.0 3 +HWS sp2_sp3_2 C1 N3 C8 C9 120.000 20.0 6 +HWS sp3_sp3_61 C11 C10 C9 C8 180.000 10.0 3 +HWS sp3_sp3_43 C9 C10 C11 N4 180.000 10.0 3 +HWS sp2_sp3_62 C17 N4 C11 C10 120.000 20.0 6 +HWS sp2_sp3_49 C14 C13 C12 H18 0.000 20.0 6 +HWS sp2_sp3_74 C12 C13 C14 C15 120.000 20.0 6 +HWS sp2_sp2_39 C14 C13 C16 C6 180.000 5.0 2 +HWS sp2_sp2_42 C12 C13 C16 H26 180.000 5.0 2 +HWS sp3_sp3_91 C1 C2 C3 C4 180.000 10.0 3 +HWS sp2_sp3_14 C7 N2 C2 C3 120.000 20.0 6 +HWS sp3_sp3_79 C13 C14 C15 O5 180.000 10.0 3 +HWS sp3_sp3_88 C14 C15 O5 H25 180.000 10.0 3 +HWS sp2_sp2_23 C18 C17 N4 C11 180.000 5.0 2 +HWS sp2_sp2_26 O8 C17 N4 O7 180.000 5.0 2 +HWS sp2_sp2_15 N4 C17 C18 C19 180.000 5.0 2 +HWS sp2_sp2_18 O8 C17 C18 H28 180.000 5.0 2 +HWS sp2_sp2_11 C17 C18 C19 C20 180.000 5.0 2 +HWS sp2_sp2_14 H28 C18 C19 C22 180.000 5.0 2 +HWS sp2_sp3_20 C18 C19 C20 C21 120.000 20.0 6 +HWS sp2_sp3_91 C20 C19 C22 H8 0.000 20.0 6 +HWS sp3_sp3_1 C19 C20 C21 O6 180.000 10.0 3 +HWS sp3_sp3_10 C20 C21 O6 C23 180.000 20.0 3 +HWS sp3_sp3_100 C2 C3 C4 C5 180.000 10.0 3 +HWS sp2_sp2_9 O10 C23 O6 C21 180.000 5.0 2 +HWS sp2_sp3_25 O6 C23 C24 N6 0.000 20.0 6 +HWS sp3_sp3_13 C23 C24 C25 C26 180.000 10.0 3 +HWS sp2_sp3_31 C34 N6 C24 C23 0.000 20.0 6 +HWS sp3_sp3_22 C24 C25 C26 C27 180.000 10.0 3 +HWS sp3_sp3_52 C25 C26 C27 N5 180.000 10.0 3 +HWS sp2_sp3_68 O11 N5 C27 C26 120.000 20.0 6 +HWS sp2_sp2_31 C29 C28 N5 C27 180.000 5.0 2 +HWS sp2_sp2_34 O12 C28 N5 O11 180.000 5.0 2 +HWS sp2_sp2_35 N5 C28 C29 C30 180.000 5.0 2 +HWS sp2_sp2_38 O12 C28 C29 H42 180.000 5.0 2 +HWS sp3_sp3_109 C3 C4 C5 N1 180.000 10.0 3 +HWS sp2_sp2_27 C28 C29 C30 C31 180.000 5.0 2 +HWS sp2_sp2_30 H42 C29 C30 C33 180.000 5.0 2 +HWS sp2_sp3_56 C33 C30 C31 C32 120.000 20.0 6 +HWS sp2_sp3_43 C31 C30 C33 H48 0.000 20.0 6 +HWS sp3_sp3_34 C30 C31 C32 O9 180.000 10.0 3 +HWS sp3_sp3_31 C31 C32 O9 H47 180.000 10.0 3 +HWS sp2_sp2_19 C35 C34 N6 C24 180.000 5.0 2 +HWS sp2_sp2_22 O13 C34 N6 H51 180.000 5.0 2 +HWS sp2_sp3_86 C6 N1 C5 C4 120.000 20.0 6 +HWS sp2_sp3_37 O13 C34 C35 H52 0.000 20.0 6 +HWS sp2_sp2_47 C16 C6 N1 C5 180.000 5.0 2 +HWS sp2_sp2_50 O3 C6 N1 O2 180.000 5.0 2 +HWS sp2_sp2_43 C13 C16 C6 N1 180.000 5.0 2 +HWS sp2_sp2_46 H26 C16 C6 O3 180.000 5.0 2 +HWS sp2_sp2_5 C8 C7 N2 C2 0.000 5.0 1 +HWS sp2_sp2_8 O4 C7 N2 H9 0.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +HWS chir_1 C2 N2 C1 C3 positive +HWS chir_2 C8 N3 C7 C9 positive +HWS chir_3 C24 N6 C23 C25 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +HWS plan-1 C1 0.020 +HWS plan-1 C2 0.020 +HWS plan-1 N3 0.020 +HWS plan-1 O1 0.020 +HWS plan-2 C5 0.020 +HWS plan-2 C6 0.020 +HWS plan-2 N1 0.020 +HWS plan-2 O2 0.020 +HWS plan-3 C16 0.020 +HWS plan-3 C6 0.020 +HWS plan-3 N1 0.020 +HWS plan-3 O3 0.020 +HWS plan-4 C2 0.020 +HWS plan-4 C7 0.020 +HWS plan-4 H9 0.020 +HWS plan-4 N2 0.020 +HWS plan-5 C7 0.020 +HWS plan-5 C8 0.020 +HWS plan-5 N2 0.020 +HWS plan-5 O4 0.020 +HWS plan-6 C1 0.020 +HWS plan-6 C8 0.020 +HWS plan-6 H17 0.020 +HWS plan-6 N3 0.020 +HWS plan-7 C12 0.020 +HWS plan-7 C13 0.020 +HWS plan-7 C14 0.020 +HWS plan-7 C16 0.020 +HWS plan-8 C13 0.020 +HWS plan-8 C16 0.020 +HWS plan-8 C6 0.020 +HWS plan-8 H26 0.020 +HWS plan-9 C11 0.020 +HWS plan-9 C17 0.020 +HWS plan-9 N4 0.020 +HWS plan-9 O7 0.020 +HWS plan-10 C17 0.020 +HWS plan-10 C18 0.020 +HWS plan-10 N4 0.020 +HWS plan-10 O8 0.020 +HWS plan-11 C17 0.020 +HWS plan-11 C18 0.020 +HWS plan-11 C19 0.020 +HWS plan-11 H28 0.020 +HWS plan-12 C18 0.020 +HWS plan-12 C19 0.020 +HWS plan-12 C20 0.020 +HWS plan-12 C22 0.020 +HWS plan-13 C23 0.020 +HWS plan-13 C24 0.020 +HWS plan-13 O10 0.020 +HWS plan-13 O6 0.020 +HWS plan-14 C27 0.020 +HWS plan-14 C28 0.020 +HWS plan-14 N5 0.020 +HWS plan-14 O11 0.020 +HWS plan-15 C28 0.020 +HWS plan-15 C29 0.020 +HWS plan-15 N5 0.020 +HWS plan-15 O12 0.020 +HWS plan-16 C28 0.020 +HWS plan-16 C29 0.020 +HWS plan-16 C30 0.020 +HWS plan-16 H42 0.020 +HWS plan-17 C29 0.020 +HWS plan-17 C30 0.020 +HWS plan-17 C31 0.020 +HWS plan-17 C33 0.020 +HWS plan-18 C24 0.020 +HWS plan-18 C34 0.020 +HWS plan-18 H51 0.020 +HWS plan-18 N6 0.020 +HWS plan-19 C34 0.020 +HWS plan-19 C35 0.020 +HWS plan-19 N6 0.020 +HWS plan-19 O13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HWS ring-1 C1 NO +HWS ring-1 C2 NO +HWS ring-1 N2 NO +HWS ring-1 C7 NO +HWS ring-1 C8 NO +HWS ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HWS acedrg 290 "dictionary generator" +HWS acedrg_database 12 "data source" +HWS rdkit 2019.09.1 "Chemoinformatics tool" +HWS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +HWS servalcat 0.4.62 'optimization tool' diff --git a/i/I2A.cif b/i/I2A.cif new file mode 100644 index 0000000000..95bb94c6e0 --- /dev/null +++ b/i/I2A.cif @@ -0,0 +1,1280 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I2A I2A Hydroxocobalamin NON-POLYMER 178 91 . + +data_comp_I2A + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I2A CO CO CO CO 2.00 14.648 -58.213 21.107 +I2A C20 C20 C CH3 0 13.526 -56.360 18.335 +I2A C25 C25 C CH2 0 14.765 -59.824 14.934 +I2A C26 C26 C C 0 13.569 -60.524 14.318 +I2A C27 C27 C CH3 0 17.765 -60.219 19.114 +I2A C30 C30 C C 0 16.810 -64.500 21.137 +I2A C31 C31 C C1 0 12.953 -62.770 21.363 +I2A C32 C32 C C1 0 12.395 -63.921 21.701 +I2A C35 C35 C CH3 0 12.374 -59.341 25.679 +I2A C36 C36 C CH2 0 12.564 -56.278 24.956 +I2A C37 C37 C CH2 0 11.967 -55.748 26.269 +I2A C38 C38 C C 0 12.760 -54.617 26.896 +I2A C41 C41 C CH2 0 15.142 -52.975 22.164 +I2A C42 C42 C CH2 0 13.665 -53.128 22.571 +I2A C43 C43 C C 0 12.990 -51.802 22.847 +I2A C10 C10 C C1 0 14.192 -60.553 23.395 +I2A C11 C11 C CR5 0 14.109 -59.226 23.848 +I2A C12 C12 C CT 0 13.742 -58.752 25.258 +I2A C46 C46 C CH2 0 11.914 -49.775 21.853 +I2A C47 C47 C CH1 0 10.398 -49.852 21.968 +I2A C13 C13 C CH1 0 13.808 -57.202 25.070 +I2A C48 C48 C CH3 0 9.701 -48.521 22.149 +I2A C49 C49 C CH1 0 9.632 -56.398 21.302 +I2A C50 C50 C CH1 0 9.675 -55.062 20.568 +I2A C14 C14 C CR5 0 14.612 -57.095 23.770 +I2A C15 C15 C C 0 15.514 -56.113 23.353 +I2A C53 C53 C CH2 0 8.635 -54.525 24.131 +I2A C16 C16 C CR5 0 15.474 -55.554 22.039 +I2A C17 C17 C CT 0 15.863 -54.167 21.463 +I2A C54 C54 C CR15 0 11.931 -57.425 21.437 +I2A C55 C55 C CR16 0 12.074 -60.001 19.042 +I2A C56 C56 C CR6 0 11.075 -60.411 18.178 +I2A C57 C57 C CR6 0 9.806 -59.756 18.195 +I2A C18 C18 C CH1 0 15.381 -54.366 19.966 +I2A C60 C60 C CR56 0 11.840 -58.955 19.933 +I2A C61 C61 C CH3 0 11.369 -61.554 17.223 +I2A C19 C19 C CH1 0 15.580 -55.895 19.725 +I2A P P P P 0 8.807 -51.610 20.750 +I2A N01 N01 N NRD5 0 14.955 -58.046 19.182 +I2A N02 N02 N NRD5 0 14.744 -60.148 21.091 +I2A N03 N03 N NRD5 0 14.366 -58.192 23.018 +I2A N04 N04 N NRD5 -1 15.007 -56.294 21.048 +I2A N05 N05 N NH2 0 18.963 -58.142 15.969 +I2A N06 N06 N NH2 0 12.626 -59.781 13.752 +I2A N07 N07 N NH2 0 16.960 -65.419 20.185 +I2A N08 N08 N NH2 0 10.606 -65.500 21.955 +I2A N09 N09 N NH2 0 12.532 -53.379 26.473 +I2A N10 N10 N NH1 0 12.554 -51.085 21.795 +I2A N11 N11 N NH2 0 15.584 -52.758 16.542 +I2A N12 N12 N NR5 0 10.680 -57.337 20.919 +I2A N N N NRD5 0 12.670 -58.360 20.885 +I2A C01 C01 C CT 0 15.006 -56.706 18.535 +I2A C02 C02 C CT 0 15.851 -57.058 17.161 +I2A C03 C03 C CH1 0 15.701 -58.633 17.094 +I2A C04 C04 C CR5 0 15.655 -58.971 18.579 +I2A C05 C05 C C 0 16.260 -60.024 19.259 +I2A C06 C06 C CR5 0 15.544 -60.786 20.189 +I2A C07 C07 C CT 0 15.440 -62.317 20.376 +I2A C08 C08 C CH1 0 14.404 -62.405 21.566 +I2A C09 C09 C CR5 0 14.443 -60.982 22.098 +I2A C21 C21 C CH3 0 15.326 -56.328 15.902 +I2A C22 C22 C CH2 0 17.393 -56.723 17.262 +I2A C23 C23 C C 0 18.304 -56.988 16.067 +I2A C24 C24 C CH2 0 14.519 -59.357 16.376 +I2A C28 C28 C CH3 0 14.871 -62.936 19.080 +I2A C29 C29 C CH2 0 16.796 -63.025 20.759 +I2A C33 C33 C C 0 10.968 -64.295 21.528 +I2A C34 C34 C CH3 0 14.809 -59.227 26.270 +I2A C39 C39 C CH3 0 16.649 -55.743 24.304 +I2A C40 C40 C CH3 0 17.401 -53.928 21.569 +I2A C44 C44 C CH2 0 15.931 -53.405 18.876 +I2A C45 C45 C C 0 15.015 -53.018 17.719 +I2A C51 C51 C CH1 0 9.094 -54.100 21.619 +I2A C52 C52 C CH1 0 9.567 -54.696 22.949 +I2A C58 C58 C CR16 0 9.578 -58.712 19.084 +I2A C59 C59 C CR56 0 10.596 -58.315 19.946 +I2A C C C CH3 0 8.684 -60.172 17.269 +I2A O01 O01 O O -1 16.501 -58.284 21.556 +I2A O02 O02 O O 0 18.457 -56.098 15.221 +I2A O03 O03 O O 0 13.496 -61.758 14.356 +I2A O04 O04 O O 0 16.706 -64.819 22.327 +I2A O05 O05 O O 0 10.137 -63.521 21.008 +I2A O06 O06 O O 0 13.592 -54.865 27.776 +I2A O07 O07 O O 0 12.858 -51.419 24.019 +I2A O08 O08 O O 0 13.794 -52.897 17.880 +I2A O09 O09 O O2 0 9.620 -52.784 21.492 +I2A O10 O10 O O2 0 9.911 -50.469 20.745 +I2A O11 O11 O OP -1 7.642 -51.215 21.594 +I2A O12 O12 O O 0 8.548 -51.995 19.333 +I2A O13 O13 O O2 0 9.748 -56.106 22.696 +I2A O14 O14 O OH1 0 10.982 -54.709 20.155 +I2A O O O OH1 0 7.418 -55.240 23.985 +I2A H1 H1 H H 0 13.076 -56.281 19.191 +I2A H2 H2 H H 0 13.088 -57.060 17.819 +I2A H3 H3 H H 0 13.440 -55.512 17.867 +I2A H4 H4 H H 0 14.991 -59.056 14.389 +I2A H5 H5 H H 0 15.521 -60.429 14.924 +I2A H6 H6 H H 0 18.168 -59.421 18.738 +I2A H7 H7 H H 0 17.938 -60.974 18.529 +I2A H8 H8 H H 0 18.153 -60.391 19.986 +I2A H9 H9 H H 0 12.392 -62.121 20.970 +I2A H10 H10 H H 0 12.953 -64.574 22.096 +I2A H11 H11 H H 0 12.450 -60.308 25.803 +I2A H12 H12 H H 0 11.715 -59.163 24.981 +I2A H13 H13 H H 0 12.079 -58.927 26.514 +I2A H14 H14 H H 0 11.857 -56.757 24.467 +I2A H15 H15 H H 0 12.809 -55.501 24.410 +I2A H16 H16 H H 0 11.906 -56.476 26.906 +I2A H17 H17 H H 0 11.068 -55.435 26.095 +I2A H18 H18 H H 0 15.209 -52.192 21.582 +I2A H19 H19 H H 0 15.635 -52.759 22.981 +I2A H20 H20 H H 0 13.617 -53.672 23.366 +I2A H21 H21 H H 0 13.180 -53.589 21.872 +I2A H22 H22 H H 0 14.034 -61.231 24.032 +I2A H25 H25 H H 0 12.147 -49.276 21.035 +I2A H26 H26 H H 0 12.274 -49.277 22.624 +I2A H27 H27 H H 0 10.196 -50.436 22.747 +I2A H28 H28 H H 0 14.387 -56.819 25.780 +I2A H29 H29 H H 0 10.017 -48.095 22.964 +I2A H30 H30 H H 0 8.742 -48.664 22.212 +I2A H31 H31 H H 0 9.892 -47.946 21.388 +I2A H32 H32 H H 0 8.747 -56.823 21.145 +I2A H33 H33 H H 0 9.062 -55.090 19.790 +I2A H36 H36 H H 0 8.437 -53.574 24.256 +I2A H37 H37 H H 0 9.091 -54.834 24.939 +I2A H39 H39 H H 0 12.227 -56.845 22.106 +I2A H40 H40 H H 0 12.912 -60.429 19.029 +I2A H41 H41 H H 0 14.395 -54.240 19.967 +I2A H42 H42 H H 0 12.295 -61.837 17.313 +I2A H43 H43 H H 0 11.224 -61.265 16.306 +I2A H44 H44 H H 0 10.790 -62.308 17.423 +I2A H45 H45 H H 0 16.548 -56.074 19.743 +I2A H46 H46 H H 0 19.498 -58.289 15.275 +I2A H47 H47 H H 0 18.869 -58.771 16.586 +I2A H48 H48 H H 0 11.921 -60.178 13.388 +I2A H49 H49 H H 0 12.682 -58.893 13.726 +I2A H50 H50 H H 0 16.975 -66.280 20.399 +I2A H51 H51 H H 0 17.041 -65.179 19.332 +I2A H52 H52 H H 0 9.762 -65.750 21.865 +I2A H53 H53 H H 0 11.186 -66.058 22.326 +I2A H54 H54 H H 0 12.989 -52.707 26.830 +I2A H55 H55 H H 0 11.932 -53.204 25.839 +I2A H56 H56 H H 0 12.675 -51.438 21.001 +I2A H57 H57 H H 0 15.082 -52.518 15.851 +I2A H58 H58 H H 0 16.465 -52.830 16.434 +I2A H59 H59 H H 0 16.535 -59.006 16.737 +I2A H63 H63 H H 0 14.776 -63.001 22.262 +I2A H65 H65 H H 0 15.796 -56.645 15.110 +I2A H66 H66 H H 0 15.466 -55.370 15.996 +I2A H67 H67 H H 0 14.376 -56.496 15.780 +I2A H68 H68 H H 0 17.478 -55.759 17.472 +I2A H69 H69 H H 0 17.772 -57.210 18.036 +I2A H70 H70 H H 0 14.274 -60.151 16.906 +I2A H71 H71 H H 0 13.736 -58.764 16.375 +I2A H72 H72 H H 0 14.642 -63.875 19.231 +I2A H73 H73 H H 0 15.543 -62.881 18.372 +I2A H74 H74 H H 0 14.076 -62.448 18.796 +I2A H75 H75 H H 0 17.184 -62.532 21.499 +I2A H76 H76 H H 0 17.405 -62.923 20.012 +I2A H77 H77 H H 0 14.608 -58.869 27.159 +I2A H78 H78 H H 0 15.692 -58.914 25.989 +I2A H79 H79 H H 0 14.817 -60.204 26.310 +I2A H80 H80 H H 0 17.499 -55.897 23.865 +I2A H81 H81 H H 0 16.606 -56.286 25.106 +I2A H82 H82 H H 0 16.575 -54.806 24.545 +I2A H83 H83 H H 0 17.649 -53.110 21.099 +I2A H84 H84 H H 0 17.884 -54.681 21.179 +I2A H85 H85 H H 0 17.662 -53.836 22.501 +I2A H86 H86 H H 0 16.198 -52.575 19.310 +I2A H87 H87 H H 0 16.743 -53.797 18.506 +I2A H88 H88 H H 0 8.108 -54.089 21.554 +I2A H89 H89 H H 0 10.445 -54.300 23.182 +I2A H90 H90 H H 0 8.730 -58.276 19.098 +I2A H91 H91 H H 0 7.882 -59.656 17.460 +I2A H92 H92 H H 0 8.481 -61.114 17.398 +I2A H93 H93 H H 0 8.945 -60.018 16.345 +I2A H98 H98 H H 0 16.647 -58.878 22.169 +I2A H96 H96 H H 0 10.961 -54.038 19.648 +I2A H97 H97 H H 0 6.939 -55.111 24.669 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I2A C20 C(C[5]C[5]2N[5])(H)3 +I2A C25 C(CC[5]HH)(CNO)(H)2 +I2A C26 C(CCHH)(NHH)(O) +I2A C27 C(CC[5]2)(H)3 +I2A C30 C(CC[5]HH)(NHH)(O) +I2A C31 C(C[5]C[5]2H)(CCH)(H) +I2A C32 C(CC[5]H)(CNO)(H) +I2A C35 C(C[5]C[5]2C)(H)3 +I2A C36 C(C[5]C[5]2H)(CCHH)(H)2 +I2A C37 C(CC[5]HH)(CNO)(H)2 +I2A C38 C(CCHH)(NHH)(O) +I2A C41 C(C[5]C[5]2C)(CCHH)(H)2 +I2A C42 C(CC[5]HH)(CNO)(H)2 +I2A C43 C(CCHH)(NCH)(O) +I2A C10 C(C[5]C[5]N[5])2(H) +I2A C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +I2A C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +I2A C46 C(CCHO)(NCH)(H)2 +I2A C47 C(CHHN)(CH3)(OP)(H) +I2A C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +I2A C48 C(CCHO)(H)3 +I2A C49 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +I2A C50 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +I2A C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +I2A C15 C(C[5]C[5]N[5])2(CH3) +I2A C53 C(C[5]C[5]O[5]H)(OH)(H)2 +I2A C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +I2A C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +I2A C54 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +I2A C55 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +I2A C56 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +I2A C57 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +I2A C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +I2A C60 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +I2A C61 C(C[6a]C[6a]2)(H)3 +I2A C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +I2A P P(OC[5])(OC)(O)2 +I2A N01 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +I2A N02 N[5](C[5]C[5]C)2{1|C<3>,1|H<1>,2|C<4>} +I2A N03 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +I2A N04 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +I2A N05 N(CCO)(H)2 +I2A N06 N(CCO)(H)2 +I2A N07 N(CCO)(H)2 +I2A N08 N(CCO)(H)2 +I2A N09 N(CCO)(H)2 +I2A N10 N(CCHH)(CCO)(H) +I2A N11 N(CCO)(H)2 +I2A N12 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +I2A N N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +I2A C01 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +I2A C02 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +I2A C03 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +I2A C04 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +I2A C05 C(C[5]C[5]N[5])2(CH3) +I2A C06 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|H<1>,2|C<3>} +I2A C07 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +I2A C08 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCH)(H){1|C<3>} +I2A C09 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +I2A C21 C(C[5]C[5]2C)(H)3 +I2A C22 C(C[5]C[5]2C)(CNO)(H)2 +I2A C23 C(CC[5]HH)(NHH)(O) +I2A C24 C(C[5]C[5]2H)(CCHH)(H)2 +I2A C28 C(C[5]C[5]2C)(H)3 +I2A C29 C(C[5]C[5]2C)(CNO)(H)2 +I2A C33 C(CCH)(NHH)(O) +I2A C34 C(C[5]C[5]2C)(H)3 +I2A C39 C(CC[5]2)(H)3 +I2A C40 C(C[5]C[5]2C)(H)3 +I2A C44 C(C[5]C[5]2H)(CNO)(H)2 +I2A C45 C(CC[5]HH)(NHH)(O) +I2A C51 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +I2A C52 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +I2A C58 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +I2A C59 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +I2A C C(C[6a]C[6a]2)(H)3 +I2A O01 O(H) +I2A O02 O(CCN) +I2A O03 O(CCN) +I2A O04 O(CCN) +I2A O05 O(CCN) +I2A O06 O(CCN) +I2A O07 O(CCN) +I2A O08 O(CCN) +I2A O09 O(C[5]C[5]2H)(PO3) +I2A O10 O(CCCH)(PO3) +I2A O11 O(PO3) +I2A O12 O(PO3) +I2A O13 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +I2A O14 O(C[5]C[5]2H)(H) +I2A O O(CC[5]HH)(H) +I2A H1 H(CC[5]HH) +I2A H2 H(CC[5]HH) +I2A H3 H(CC[5]HH) +I2A H4 H(CCCH) +I2A H5 H(CCCH) +I2A H6 H(CCHH) +I2A H7 H(CCHH) +I2A H8 H(CCHH) +I2A H9 H(CC[5]C) +I2A H10 H(CCC) +I2A H11 H(CC[5]HH) +I2A H12 H(CC[5]HH) +I2A H13 H(CC[5]HH) +I2A H14 H(CC[5]CH) +I2A H15 H(CC[5]CH) +I2A H16 H(CCCH) +I2A H17 H(CCCH) +I2A H18 H(CC[5]CH) +I2A H19 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3.00 +I2A C56 C55 C60 119.252 1.50 +I2A C56 C55 H40 120.235 1.50 +I2A C60 C55 H40 120.513 1.50 +I2A C61 C56 C57 120.196 1.50 +I2A C61 C56 C55 119.582 1.50 +I2A C57 C56 C55 120.222 1.50 +I2A C C57 C56 120.196 1.50 +I2A C C57 C58 119.582 1.50 +I2A C56 C57 C58 120.222 1.50 +I2A C44 C18 C19 114.226 3.00 +I2A C44 C18 C17 115.816 1.50 +I2A C44 C18 H41 108.011 1.50 +I2A C19 C18 C17 104.595 3.00 +I2A C19 C18 H41 107.700 2.40 +I2A C17 C18 H41 107.985 1.50 +I2A C55 C60 C59 120.181 1.50 +I2A C55 C60 N 130.548 1.50 +I2A C59 C60 N 109.271 3.00 +I2A C56 C61 H42 109.570 1.50 +I2A C56 C61 H43 109.570 1.50 +I2A C56 C61 H44 109.570 1.50 +I2A H42 C61 H43 109.334 1.91 +I2A H42 C61 H44 109.334 1.91 +I2A H43 C61 H44 109.334 1.91 +I2A C01 C19 C18 114.334 3.00 +I2A C01 C19 N04 108.813 3.00 +I2A C01 C19 H45 108.123 1.50 +I2A C18 C19 N04 104.755 3.00 +I2A C18 C19 H45 110.152 2.22 +I2A N04 C19 H45 110.121 1.50 +I2A O12 P O10 108.942 3.00 +I2A O12 P O09 109.493 3.00 +I2A O12 P O11 118.304 1.50 +I2A O10 P O09 99.698 1.50 +I2A O10 P O11 108.942 3.00 +I2A O09 P O11 109.493 3.00 +I2A C04 N01 C01 108.128 3.00 +I2A C06 N02 C09 108.742 1.50 +I2A C11 N03 C14 108.742 1.50 +I2A C19 N04 C16 108.128 3.00 +I2A C23 N05 H46 119.975 1.50 +I2A C23 N05 H47 119.975 1.50 +I2A H46 N05 H47 120.050 3.00 +I2A C26 N06 H48 119.917 2.87 +I2A C26 N06 H49 119.917 2.87 +I2A H48 N06 H49 120.165 3.00 +I2A C30 N07 H50 119.975 1.50 +I2A C30 N07 H51 119.975 1.50 +I2A H50 N07 H51 120.050 3.00 +I2A C33 N08 H52 119.686 3.00 +I2A C33 N08 H53 119.686 3.00 +I2A H52 N08 H53 120.628 3.00 +I2A C38 N09 H54 119.917 2.87 +I2A C38 N09 H55 119.917 2.87 +I2A H54 N09 H55 120.165 3.00 +I2A C46 N10 C43 123.276 3.00 +I2A C46 N10 H56 118.699 1.50 +I2A C43 N10 H56 118.025 3.00 +I2A C45 N11 H57 119.975 1.50 +I2A C45 N11 H58 119.975 1.50 +I2A H57 N11 H58 120.050 3.00 +I2A C59 N12 C54 106.414 1.50 +I2A C59 N12 C49 126.742 3.00 +I2A C54 N12 C49 126.845 3.00 +I2A C60 N C54 105.259 1.50 +I2A C02 C01 C20 113.530 3.00 +I2A C02 C01 N01 104.755 3.00 +I2A C02 C01 C19 114.334 3.00 +I2A C20 C01 N01 110.055 3.00 +I2A C20 C01 C19 111.229 3.00 +I2A N01 C01 C19 108.813 3.00 +I2A C21 C02 C03 114.132 1.50 +I2A C21 C02 C22 110.191 1.50 +I2A C21 C02 C01 113.530 3.00 +I2A C03 C02 C22 107.144 1.50 +I2A C03 C02 C01 104.595 3.00 +I2A C22 C02 C01 113.530 3.00 +I2A C24 C03 C02 118.950 1.50 +I2A C24 C03 C04 111.549 3.00 +I2A C24 C03 H59 109.515 1.50 +I2A C02 C03 C04 103.889 3.00 +I2A C02 C03 H59 108.277 1.50 +I2A C04 C03 H59 111.033 3.00 +I2A C03 C04 C05 124.518 3.00 +I2A C03 C04 N01 112.289 2.95 +I2A C05 C04 N01 123.194 3.00 +I2A C27 C05 C04 118.925 1.50 +I2A C27 C05 C06 118.925 1.50 +I2A C04 C05 C06 122.150 3.00 +I2A C05 C06 C07 124.721 3.00 +I2A C05 C06 N02 123.098 1.50 +I2A C07 C06 N02 112.181 1.50 +I2A C28 C07 C06 110.864 1.70 +I2A C28 C07 C29 110.778 1.50 +I2A C28 C07 C08 109.089 1.50 +I2A C06 C07 C29 111.549 3.00 +I2A C06 C07 C08 103.889 3.00 +I2A C29 C07 C08 113.530 3.00 +I2A C07 C08 C31 112.316 3.00 +I2A C07 C08 C09 103.889 3.00 +I2A C07 C08 H63 106.058 3.00 +I2A C31 C08 C09 110.222 2.67 +I2A C31 C08 H63 109.134 1.50 +I2A C09 C08 H63 109.201 1.50 +I2A N02 C09 C08 112.787 2.95 +I2A N02 C09 C10 122.196 3.00 +I2A C08 C09 C10 125.016 3.00 +I2A C02 C21 H65 109.469 1.50 +I2A C02 C21 H66 109.469 1.50 +I2A C02 C21 H67 109.469 1.50 +I2A H65 C21 H66 109.332 1.58 +I2A H65 C21 H67 109.332 1.58 +I2A H66 C21 H67 109.332 1.58 +I2A C23 C22 C02 115.051 1.50 +I2A C23 C22 H68 108.462 1.50 +I2A C23 C22 H69 108.462 1.50 +I2A C02 C22 H68 108.507 1.50 +I2A C02 C22 H69 108.507 1.50 +I2A H68 C22 H69 107.490 1.50 +I2A O02 C23 N05 122.063 1.50 +I2A O02 C23 C22 121.175 2.80 +I2A N05 C23 C22 116.762 3.00 +I2A C25 C24 C03 114.209 3.00 +I2A C25 C24 H70 108.703 1.50 +I2A C25 C24 H71 108.703 1.50 +I2A C03 C24 H70 108.813 1.50 +I2A C03 C24 H71 108.813 1.50 +I2A H70 C24 H71 107.711 1.50 +I2A C07 C28 H72 109.463 1.50 +I2A C07 C28 H73 109.463 1.50 +I2A C07 C28 H74 109.463 1.50 +I2A H72 C28 H73 109.332 1.58 +I2A H72 C28 H74 109.332 1.58 +I2A H73 C28 H74 109.332 1.58 +I2A C07 C29 C30 115.438 2.39 +I2A C07 C29 H75 108.418 1.50 +I2A C07 C29 H76 108.418 1.50 +I2A C30 C29 H75 108.462 1.50 +I2A C30 C29 H76 108.462 1.50 +I2A H75 C29 H76 107.490 1.50 +I2A O05 C33 C32 122.053 3.00 +I2A O05 C33 N08 121.715 1.50 +I2A C32 C33 N08 116.232 1.72 +I2A C12 C34 H77 109.464 1.50 +I2A C12 C34 H78 109.464 1.50 +I2A C12 C34 H79 109.464 1.50 +I2A H77 C34 H78 109.332 1.58 +I2A H77 C34 H79 109.332 1.58 +I2A H78 C34 H79 109.332 1.58 +I2A C15 C39 H80 109.470 1.50 +I2A C15 C39 H81 109.470 1.50 +I2A C15 C39 H82 109.470 1.50 +I2A H80 C39 H81 109.470 1.50 +I2A H80 C39 H82 109.470 1.50 +I2A H81 C39 H82 109.470 1.50 +I2A C17 C40 H83 109.463 1.50 +I2A C17 C40 H84 109.463 1.50 +I2A C17 C40 H85 109.463 1.50 +I2A H83 C40 H84 109.332 1.58 +I2A H83 C40 H85 109.332 1.58 +I2A H84 C40 H85 109.332 1.58 +I2A C45 C44 C18 112.782 3.00 +I2A C45 C44 H86 108.950 1.50 +I2A C45 C44 H87 108.950 1.50 +I2A C18 C44 H86 108.983 1.50 +I2A C18 C44 H87 108.983 1.50 +I2A H86 C44 H87 107.658 1.50 +I2A N11 C45 O08 122.364 1.50 +I2A N11 C45 C44 116.858 1.50 +I2A O08 C45 C44 120.779 1.50 +I2A C50 C51 O09 111.755 2.80 +I2A C50 C51 C52 102.511 1.50 +I2A C50 C51 H88 110.368 2.92 +I2A O09 C51 C52 109.279 2.42 +I2A O09 C51 H88 110.576 1.50 +I2A C52 C51 H88 110.726 2.46 +I2A C51 C52 O13 105.543 1.50 +I2A C51 C52 C53 114.817 2.32 +I2A C51 C52 H89 109.150 1.50 +I2A O13 C52 C53 109.116 1.52 +I2A O13 C52 H89 109.120 1.50 +I2A C53 C52 H89 108.980 1.50 +I2A C57 C58 C59 118.842 1.50 +I2A C57 C58 H90 120.220 1.50 +I2A C59 C58 H90 120.939 1.50 +I2A C58 C59 C60 121.281 1.50 +I2A C58 C59 N12 132.299 1.74 +I2A C60 C59 N12 106.420 1.50 +I2A C57 C H91 109.570 1.50 +I2A C57 C H92 109.570 1.50 +I2A C57 C H93 109.570 1.50 +I2A H91 C H92 109.334 1.91 +I2A H91 C H93 109.334 1.91 +I2A H92 C H93 109.334 1.91 +I2A P O09 C51 121.082 1.50 +I2A P O10 C47 120.743 1.50 +I2A C49 O13 C52 109.502 2.85 +I2A C50 O14 H96 109.217 3.00 +I2A C53 O H97 109.004 3.00 +I2A N01 CO N02 90.035 6.162 +I2A N01 CO N03 180.0 9.667 +I2A N01 CO N04 90.035 6.162 +I2A N01 CO N 90.385 5.316 +I2A N01 CO O01 89.74 4.476 +I2A N02 CO N03 90.035 6.162 +I2A N02 CO N04 180.0 9.667 +I2A N02 CO N 90.385 5.316 +I2A N02 CO O01 89.74 4.476 +I2A N03 CO N04 90.035 6.162 +I2A N03 CO N 90.385 5.316 +I2A N03 CO O01 89.74 4.476 +I2A N04 CO N 90.385 5.316 +I2A N04 CO O01 89.74 4.476 +I2A N CO O01 180.0 7.13 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I2A sp3_sp3_121 C02 C01 C20 H1 180.000 10.0 3 +I2A sp2_sp2_105 C37 C38 N09 H54 180.000 5.0 2 +I2A sp2_sp2_108 O06 C38 N09 H55 180.000 5.0 2 +I2A sp3_sp3_199 C17 C41 C42 C43 180.000 10.0 3 +I2A sp3_sp3_181 C40 C17 C41 C42 60.000 10.0 3 +I2A sp2_sp3_98 N10 C43 C42 C41 120.000 20.0 6 +I2A sp2_sp2_93 C42 C43 N10 C46 180.000 5.0 2 +I2A sp2_sp2_96 O07 C43 N10 H56 180.000 5.0 2 +I2A sp2_sp2_97 C09 C10 C11 C12 180.000 5.0 2 +I2A sp2_sp2_100 H22 C10 C11 N03 180.000 5.0 2 +I2A sp2_sp2_85 C08 C09 C10 C11 180.000 5.0 2 +I2A sp2_sp2_88 N02 C09 C10 H22 180.000 5.0 2 +I2A sp2_sp3_114 C10 C11 C12 C34 60.000 20.0 6 +I2A sp2_sp2_5 C12 C11 N03 C14 0.000 5.0 1 +I2A sp3_sp3_32 C34 C12 C13 C36 -60.000 10.0 3 +I2A sp3_sp3_256 C35 C12 C34 H77 -60.000 10.0 3 +I2A sp3_sp3_211 N10 C46 C47 O10 180.000 10.0 3 +I2A sp2_sp3_92 C43 N10 C46 C47 120.000 20.0 6 +I2A sp3_sp3_220 O10 C47 C48 H29 180.000 10.0 3 +I2A sp3_sp3_190 C46 C47 O10 P 180.000 10.0 3 +I2A sp2_sp3_23 C15 C14 C13 C36 -60.000 20.0 6 +I2A sp2_sp3_29 N06 C26 C25 C24 120.000 20.0 6 +I2A sp3_sp3_85 C03 C24 C25 C26 180.000 10.0 3 +I2A sp3_sp3_59 N12 C49 C50 O14 60.000 10.0 3 +I2A sp2_sp3_79 C59 N12 C49 C50 150.000 20.0 6 +I2A sp3_sp3_196 C50 C49 O13 C52 180.000 10.0 3 +I2A sp3_sp3_68 O14 C50 C51 O09 -60.000 10.0 3 +I2A sp3_sp3_166 C49 C50 O14 H96 180.000 10.0 3 +I2A sp2_sp2_101 C13 C14 C15 C16 180.000 5.0 2 +I2A sp2_sp2_104 N03 C14 C15 C39 180.000 5.0 2 +I2A sp2_sp2_7 C13 C14 N03 C11 0.000 5.0 1 +I2A sp2_sp2_89 C39 C15 C16 C17 180.000 5.0 2 +I2A sp2_sp2_92 C14 C15 C16 N04 180.000 5.0 2 +I2A sp2_sp3_103 C16 C15 C39 H80 0.000 20.0 6 +I2A sp3_sp3_229 C51 C52 C53 O 180.000 10.0 3 +I2A sp3_sp3_238 C52 C53 O H97 180.000 10.0 3 +I2A sp2_sp3_89 C15 C16 C17 C40 -60.000 20.0 6 +I2A sp2_sp2_9 C17 C16 N04 C19 0.000 5.0 1 +I2A sp3_sp3_50 C40 C17 C18 C44 -60.000 10.0 3 +I2A sp3_sp3_175 C41 C17 C40 H83 -60.000 10.0 3 +I2A const_73 N C54 N12 C59 0.000 0.0 1 +I2A const_76 H39 C54 N12 C49 0.000 0.0 1 +I2A const_11 N12 C54 N C60 0.000 0.0 1 +I2A const_23 C60 C55 C56 C57 0.000 0.0 1 +I2A const_26 H40 C55 C56 C61 0.000 0.0 1 +I2A const_59 C56 C55 C60 C59 0.000 0.0 1 +I2A const_62 H40 C55 C60 N 0.000 0.0 1 +I2A sp2_sp2_39 C25 C26 N06 H48 180.000 5.0 2 +I2A sp2_sp2_42 O03 C26 N06 H49 180.000 5.0 2 +I2A const_27 C55 C56 C57 C58 0.000 0.0 1 +I2A const_30 C61 C56 C57 C 0.000 0.0 1 +I2A sp2_sp3_40 C57 C56 C61 H42 150.000 20.0 6 +I2A const_31 C56 C57 C58 C59 0.000 0.0 1 +I2A const_34 C C57 C58 H90 0.000 0.0 1 +I2A sp2_sp3_52 C56 C57 C H91 150.000 20.0 6 +I2A sp3_sp3_41 C44 C18 C19 C01 60.000 10.0 3 +I2A sp3_sp3_139 C19 C18 C44 C45 180.000 10.0 3 +I2A const_13 C59 C60 N C54 0.000 0.0 1 +I2A const_15 C58 C59 C60 C55 0.000 0.0 1 +I2A const_18 N12 C59 C60 N 0.000 0.0 1 +I2A sp2_sp3_26 C16 N04 C19 C01 120.000 20.0 6 +I2A sp3_sp3_133 C20 C01 C19 C18 60.000 10.0 3 +I2A sp3_sp3_195 C51 O09 P O12 60.000 10.0 3 +I2A sp3_sp3_189 C47 O10 P O12 60.000 10.0 3 +I2A sp2_sp3_65 C04 N01 C01 C20 120.000 20.0 6 +I2A sp2_sp2_1 C03 C04 N01 C01 0.000 5.0 1 +I2A sp2_sp2_3 C07 C06 N02 C09 0.000 5.0 1 +I2A sp2_sp2_67 C08 C09 N02 C06 0.000 5.0 1 +I2A sp2_sp3_46 C04 C05 C27 H6 0.000 20.0 6 +I2A sp2_sp2_43 C22 C23 N05 H46 180.000 5.0 2 +I2A sp2_sp2_46 O02 C23 N05 H47 180.000 5.0 2 +I2A sp2_sp2_81 C32 C33 N08 H52 180.000 5.0 2 +I2A sp2_sp2_84 O05 C33 N08 H53 180.000 5.0 2 +I2A sp2_sp2_47 C44 C45 N11 H57 180.000 5.0 2 +I2A sp2_sp2_50 O08 C45 N11 H58 180.000 5.0 2 +I2A const_19 C60 C59 N12 C54 0.000 0.0 1 +I2A const_22 C58 C59 N12 C49 0.000 0.0 1 +I2A sp2_sp2_69 C29 C30 N07 H50 180.000 5.0 2 +I2A sp2_sp2_72 O04 C30 N07 H51 180.000 5.0 2 +I2A sp2_sp3_74 N07 C30 C29 C07 120.000 20.0 6 +I2A sp3_sp3_14 C20 C01 C02 C21 -60.000 10.0 3 +I2A sp3_sp3_5 C21 C02 C03 C24 60.000 10.0 3 +I2A sp3_sp3_106 C22 C02 C21 H65 60.000 10.0 3 +I2A sp3_sp3_112 C21 C02 C22 C23 180.000 10.0 3 +I2A sp2_sp3_5 C05 C04 C03 C24 -60.000 20.0 6 +I2A sp3_sp3_94 C02 C03 C24 C25 180.000 10.0 3 +I2A sp2_sp2_51 C03 C04 C05 C06 180.000 5.0 2 +I2A sp2_sp2_54 N01 C04 C05 C27 180.000 5.0 2 +I2A sp2_sp2_55 C04 C05 C06 C07 180.000 5.0 2 +I2A sp2_sp2_58 C27 C05 C06 N02 180.000 5.0 2 +I2A sp2_sp3_11 C05 C06 C07 C28 -60.000 20.0 6 +I2A sp3_sp3_23 C28 C07 C08 C31 60.000 10.0 3 +I2A sp3_sp3_151 C29 C07 C28 H72 60.000 10.0 3 +I2A sp3_sp3_157 C28 C07 C29 C30 180.000 10.0 3 +I2A sp2_sp3_17 C10 C09 C08 C31 -60.000 20.0 6 +I2A sp2_sp3_67 C32 C31 C08 C07 0.000 20.0 6 +I2A sp2_sp2_63 C08 C31 C32 C33 180.000 5.0 2 +I2A sp2_sp2_66 H9 C31 C32 H10 180.000 5.0 2 +I2A sp2_sp3_35 O02 C23 C22 C02 120.000 20.0 6 +I2A sp2_sp3_59 N11 C45 C44 C18 120.000 20.0 6 +I2A sp2_sp2_77 C31 C32 C33 N08 180.000 5.0 2 +I2A sp2_sp2_80 H10 C32 C33 O05 180.000 5.0 2 +I2A sp3_sp3_77 O09 C51 C52 C53 60.000 10.0 3 +I2A sp3_sp3_208 C50 C51 O09 P 180.000 10.0 3 +I2A sp3_sp3_83 C53 C52 O13 C49 180.000 10.0 3 +I2A const_35 C57 C58 C59 C60 0.000 0.0 1 +I2A const_38 H90 C58 C59 N12 0.000 0.0 1 +I2A sp3_sp3_265 C34 C12 C35 H11 -60.000 10.0 3 +I2A sp3_sp3_241 C14 C13 C36 C37 180.000 10.0 3 +I2A sp3_sp3_268 C13 C36 C37 C38 180.000 10.0 3 +I2A sp2_sp3_116 N09 C38 C37 C36 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +I2A chir_1 C47 O10 C46 C48 negative +I2A chir_2 C13 C14 C12 C36 positive +I2A chir_3 C49 O13 N12 C50 positive +I2A chir_4 C50 O14 C49 C51 negative +I2A chir_5 C17 C16 C18 C41 negative +I2A chir_6 C18 C19 C17 C44 negative +I2A chir_7 C19 N04 C01 C18 negative +I2A chir_8 P O09 O10 O11 both +I2A chir_9 C01 N01 C19 C02 negative +I2A chir_10 C02 C01 C03 C22 positive +I2A chir_11 C03 C04 C02 C24 positive +I2A chir_12 C07 C06 C08 C29 positive +I2A chir_13 C08 C09 C07 C31 positive +I2A chir_14 C51 O09 C52 C50 positive +I2A chir_15 C52 O13 C51 C53 negative +I2A chir_16 C12 C11 C13 C34 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +I2A plan-1 C49 0.020 +I2A plan-1 C54 0.020 +I2A plan-1 C55 0.020 +I2A plan-1 C58 0.020 +I2A plan-1 C59 0.020 +I2A plan-1 C60 0.020 +I2A plan-1 H39 0.020 +I2A plan-1 N 0.020 +I2A plan-1 N12 0.020 +I2A plan-2 C 0.020 +I2A plan-2 C55 0.020 +I2A plan-2 C56 0.020 +I2A plan-2 C57 0.020 +I2A plan-2 C58 0.020 +I2A plan-2 C59 0.020 +I2A plan-2 C60 0.020 +I2A plan-2 C61 0.020 +I2A plan-2 H40 0.020 +I2A plan-2 H90 0.020 +I2A plan-2 N 0.020 +I2A plan-2 N12 0.020 +I2A plan-3 C25 0.020 +I2A plan-3 C26 0.020 +I2A plan-3 N06 0.020 +I2A plan-3 O03 0.020 +I2A plan-4 C29 0.020 +I2A plan-4 C30 0.020 +I2A plan-4 N07 0.020 +I2A plan-4 O04 0.020 +I2A plan-5 C08 0.020 +I2A plan-5 C31 0.020 +I2A plan-5 C32 0.020 +I2A plan-5 H9 0.020 +I2A plan-6 C31 0.020 +I2A plan-6 C32 0.020 +I2A plan-6 C33 0.020 +I2A plan-6 H10 0.020 +I2A plan-7 C37 0.020 +I2A plan-7 C38 0.020 +I2A plan-7 N09 0.020 +I2A plan-7 O06 0.020 +I2A plan-8 C42 0.020 +I2A plan-8 C43 0.020 +I2A plan-8 N10 0.020 +I2A plan-8 O07 0.020 +I2A plan-9 C09 0.020 +I2A plan-9 C10 0.020 +I2A plan-9 C11 0.020 +I2A plan-9 H22 0.020 +I2A plan-10 C10 0.020 +I2A plan-10 C11 0.020 +I2A plan-10 C12 0.020 +I2A plan-10 N03 0.020 +I2A plan-11 C13 0.020 +I2A plan-11 C14 0.020 +I2A plan-11 C15 0.020 +I2A plan-11 N03 0.020 +I2A plan-12 C14 0.020 +I2A plan-12 C15 0.020 +I2A plan-12 C16 0.020 +I2A plan-12 C39 0.020 +I2A plan-13 C15 0.020 +I2A plan-13 C16 0.020 +I2A plan-13 C17 0.020 +I2A plan-13 N04 0.020 +I2A plan-14 C23 0.020 +I2A plan-14 H46 0.020 +I2A plan-14 H47 0.020 +I2A plan-14 N05 0.020 +I2A plan-15 C26 0.020 +I2A plan-15 H48 0.020 +I2A plan-15 H49 0.020 +I2A plan-15 N06 0.020 +I2A plan-16 C30 0.020 +I2A plan-16 H50 0.020 +I2A plan-16 H51 0.020 +I2A plan-16 N07 0.020 +I2A plan-17 C33 0.020 +I2A plan-17 H52 0.020 +I2A plan-17 H53 0.020 +I2A plan-17 N08 0.020 +I2A plan-18 C38 0.020 +I2A plan-18 H54 0.020 +I2A plan-18 H55 0.020 +I2A plan-18 N09 0.020 +I2A plan-19 C43 0.020 +I2A plan-19 C46 0.020 +I2A plan-19 H56 0.020 +I2A plan-19 N10 0.020 +I2A plan-20 C45 0.020 +I2A plan-20 H57 0.020 +I2A plan-20 H58 0.020 +I2A plan-20 N11 0.020 +I2A plan-21 C03 0.020 +I2A plan-21 C04 0.020 +I2A plan-21 C05 0.020 +I2A plan-21 N01 0.020 +I2A plan-22 C04 0.020 +I2A plan-22 C05 0.020 +I2A plan-22 C06 0.020 +I2A plan-22 C27 0.020 +I2A plan-23 C05 0.020 +I2A plan-23 C06 0.020 +I2A plan-23 C07 0.020 +I2A plan-23 N02 0.020 +I2A plan-24 C08 0.020 +I2A plan-24 C09 0.020 +I2A plan-24 C10 0.020 +I2A plan-24 N02 0.020 +I2A plan-25 C22 0.020 +I2A plan-25 C23 0.020 +I2A plan-25 N05 0.020 +I2A plan-25 O02 0.020 +I2A plan-26 C32 0.020 +I2A plan-26 C33 0.020 +I2A plan-26 N08 0.020 +I2A plan-26 O05 0.020 +I2A plan-27 C44 0.020 +I2A plan-27 C45 0.020 +I2A plan-27 N11 0.020 +I2A plan-27 O08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I2A ring-1 C11 NO +I2A ring-1 C12 NO +I2A ring-1 C13 NO +I2A ring-1 C14 NO +I2A ring-1 N03 NO +I2A ring-2 C49 NO +I2A ring-2 C50 NO +I2A ring-2 C51 NO +I2A ring-2 C52 NO +I2A ring-2 O13 NO +I2A ring-3 C16 NO +I2A ring-3 C17 NO +I2A ring-3 C18 NO +I2A ring-3 C19 NO +I2A ring-3 N04 NO +I2A ring-4 C54 YES +I2A ring-4 C60 YES +I2A ring-4 N12 YES +I2A ring-4 N YES +I2A ring-4 C59 YES +I2A ring-5 C55 YES +I2A ring-5 C56 YES +I2A ring-5 C57 YES +I2A ring-5 C60 YES +I2A ring-5 C58 YES +I2A ring-5 C59 YES +I2A ring-6 N01 NO +I2A ring-6 C01 NO +I2A ring-6 C02 NO +I2A ring-6 C03 NO +I2A ring-6 C04 NO +I2A ring-7 N02 NO +I2A ring-7 C06 NO +I2A ring-7 C07 NO +I2A ring-7 C08 NO +I2A ring-7 C09 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I2A acedrg 289 "dictionary generator" +I2A acedrg_database 12 "data source" +I2A rdkit 2019.09.1 "Chemoinformatics tool" +I2A servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +I2A servalcat 0.4.62 'optimization tool' diff --git a/i/I3Y.cif b/i/I3Y.cif new file mode 100644 index 0000000000..a6b8c8428b --- /dev/null +++ b/i/I3Y.cif @@ -0,0 +1,246 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I3Y I3Y . NON-POLYMER 21 13 . + +data_comp_I3Y + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I3Y V1 V1 V V 3.00 15.021 6.840 14.033 +I3Y OAA OAA O OC -1 14.480 7.030 15.517 +I3Y CAD CAD C CR16 0 13.583 2.582 13.438 +I3Y CAE CAE C CR16 0 14.417 3.679 13.166 +I3Y CAF CAF C CR16 0 12.765 2.632 14.520 +I3Y CAG CAG C CR16 0 11.988 5.026 17.253 +I3Y NAH NAH N NRD6 0 14.467 4.775 13.898 +I3Y CAI CAI C CR16 0 11.954 3.900 16.480 +I3Y CAJ CAJ C CR6 0 13.685 6.041 15.817 +I3Y CAK CAK C CR16 0 12.840 6.098 16.940 +I3Y CAL CAL C CR66 0 12.779 3.781 15.337 +I3Y CAM CAM C CR66 0 13.650 4.836 14.987 +I3Y OA1 OA1 O O -1 16.499 6.373 14.391 +I3Y OA2 OA2 O O -1 15.270 6.687 12.470 +I3Y H1 H1 H H 0 13.592 1.826 12.878 +I3Y H2 H2 H H 0 14.980 3.632 12.412 +I3Y H3 H3 H H 0 12.196 1.911 14.726 +I3Y H4 H4 H H 0 11.431 5.088 18.012 +I3Y H5 H5 H H 0 11.374 3.196 16.711 +I3Y H6 H6 H H 0 12.853 6.864 17.479 +I3Y H8 H8 H H 0 16.500 5.770 15.013 +I3Y H7 H7 H H 0 14.558 6.926 12.039 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I3Y OAA O(C[6a]C[6a,6a]C[6a]) +I3Y CAD C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +I3Y CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +I3Y CAF C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +I3Y CAG C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|O<1>,2|C<3>} +I3Y NAH N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|O<1>,3|C<3>} +I3Y CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +I3Y CAJ C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O){1|H<1>,3|C<3>} +I3Y CAK C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +I3Y CAL C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{1|O<1>,2|C<3>,2|H<1>} +I3Y CAM C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(N[6a]C[6a]){2|C<3>,4|H<1>} +I3Y OA1 O(H) +I3Y OA2 O(H) +I3Y H1 H(C[6a]C[6a]2) +I3Y H2 H(C[6a]C[6a]N[6a]) +I3Y H3 H(C[6a]C[6a,6a]C[6a]) +I3Y H4 H(C[6a]C[6a]2) +I3Y H5 H(C[6a]C[6a,6a]C[6a]) +I3Y H6 H(C[6a]C[6a]2) +I3Y H8 H(O) +I3Y H7 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I3Y OA2 V1 SING n 1.59 0.01 1.59 0.01 +I3Y V1 NAH SING n 2.12 0.05 2.12 0.05 +I3Y V1 OA1 SING n 1.59 0.01 1.59 0.01 +I3Y V1 OAA SING n 1.59 0.01 1.59 0.01 +I3Y CAD CAE DOUBLE y 1.402 0.0103 1.402 0.0103 +I3Y CAE NAH SINGLE y 1.317 0.0104 1.317 0.0104 +I3Y CAD CAF SINGLE y 1.357 0.0130 1.357 0.0130 +I3Y NAH CAM DOUBLE y 1.364 0.0100 1.364 0.0100 +I3Y CAF CAL DOUBLE y 1.412 0.0100 1.412 0.0100 +I3Y CAL CAM SINGLE y 1.415 0.0100 1.415 0.0100 +I3Y CAJ CAM SINGLE y 1.467 0.0100 1.467 0.0100 +I3Y CAI CAL SINGLE y 1.412 0.0100 1.412 0.0100 +I3Y OAA CAJ SINGLE n 1.305 0.0200 1.305 0.0200 +I3Y CAJ CAK DOUBLE y 1.415 0.0200 1.415 0.0200 +I3Y CAG CAI DOUBLE y 1.362 0.0128 1.362 0.0128 +I3Y CAG CAK SINGLE y 1.403 0.0122 1.403 0.0122 +I3Y CAD H1 SINGLE n 1.085 0.0150 0.941 0.0183 +I3Y CAE H2 SINGLE n 1.085 0.0150 0.942 0.0200 +I3Y CAF H3 SINGLE n 1.085 0.0150 0.941 0.0175 +I3Y CAG H4 SINGLE n 1.085 0.0150 0.944 0.0200 +I3Y CAI H5 SINGLE n 1.085 0.0150 0.941 0.0175 +I3Y CAK H6 SINGLE n 1.085 0.0150 0.937 0.0154 +I3Y OA1 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +I3Y OA2 H7 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I3Y V1 OA2 H7 109.47 5.0 +I3Y V1 OA1 H8 109.47 5.0 +I3Y V1 OAA CAJ 109.47 5.0 +I3Y CAE CAD CAF 118.480 1.50 +I3Y CAE CAD H1 120.653 1.50 +I3Y CAF CAD H1 120.867 1.50 +I3Y CAD CAE NAH 123.679 1.50 +I3Y CAD CAE H2 118.380 1.50 +I3Y NAH CAE H2 117.942 1.50 +I3Y CAD CAF CAL 119.400 1.50 +I3Y CAD CAF H3 120.511 1.50 +I3Y CAL CAF H3 120.089 1.50 +I3Y CAI CAG CAK 120.588 1.50 +I3Y CAI CAG H4 119.940 1.50 +I3Y CAK CAG H4 119.472 1.50 +I3Y CAE NAH CAM 116.996 1.50 +I3Y CAL CAI CAG 119.814 1.50 +I3Y CAL CAI H5 120.183 1.50 +I3Y CAG CAI H5 120.003 1.50 +I3Y CAM CAJ OAA 120.616 1.70 +I3Y CAM CAJ CAK 119.427 1.50 +I3Y OAA CAJ CAK 119.956 3.00 +I3Y CAJ CAK CAG 121.158 1.50 +I3Y CAJ CAK H6 118.735 1.50 +I3Y CAG CAK H6 120.107 1.50 +I3Y CAF CAL CAM 119.184 1.50 +I3Y CAF CAL CAI 121.720 1.50 +I3Y CAM CAL CAI 119.096 1.50 +I3Y NAH CAM CAL 122.262 1.50 +I3Y NAH CAM CAJ 117.821 1.50 +I3Y CAL CAM CAJ 119.917 3.00 +I3Y NAH V1 OAA 83.92 7.457 +I3Y NAH V1 OA2 83.92 7.457 +I3Y NAH V1 OA1 83.92 7.457 +I3Y OAA V1 OA2 164.222 9.783 +I3Y OAA V1 OA1 89.565 7.966 +I3Y OA2 V1 OA1 89.565 7.966 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I3Y const_sp2_sp2_1 CAF CAD CAE NAH 0.000 0.0 1 +I3Y const_sp2_sp2_4 H1 CAD CAE H2 0.000 0.0 1 +I3Y const_33 CAE CAD CAF CAL 0.000 0.0 1 +I3Y const_36 H1 CAD CAF H3 0.000 0.0 1 +I3Y const_sp2_sp2_5 CAD CAE NAH CAM 0.000 0.0 1 +I3Y const_13 CAD CAF CAL CAM 0.000 0.0 1 +I3Y const_16 H3 CAF CAL CAI 0.000 0.0 1 +I3Y const_17 CAK CAG CAI CAL 0.000 0.0 1 +I3Y const_20 H4 CAG CAI H5 0.000 0.0 1 +I3Y const_37 CAI CAG CAK CAJ 0.000 0.0 1 +I3Y const_40 H4 CAG CAK H6 0.000 0.0 1 +I3Y const_sp2_sp2_7 CAL CAM NAH CAE 0.000 0.0 1 +I3Y const_21 CAG CAI CAL CAM 0.000 0.0 1 +I3Y const_24 H5 CAI CAL CAF 0.000 0.0 1 +I3Y const_25 CAK CAJ CAM CAL 0.000 0.0 1 +I3Y const_28 OAA CAJ CAM NAH 0.000 0.0 1 +I3Y const_29 CAM CAJ CAK CAG 0.000 0.0 1 +I3Y const_32 OAA CAJ CAK H6 0.000 0.0 1 +I3Y const_sp2_sp2_9 CAF CAL CAM NAH 0.000 0.0 1 +I3Y const_12 CAI CAL CAM CAJ 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +I3Y plan-1 CAD 0.020 +I3Y plan-1 CAE 0.020 +I3Y plan-1 CAF 0.020 +I3Y plan-1 CAI 0.020 +I3Y plan-1 CAJ 0.020 +I3Y plan-1 CAL 0.020 +I3Y plan-1 CAM 0.020 +I3Y plan-1 H1 0.020 +I3Y plan-1 H2 0.020 +I3Y plan-1 H3 0.020 +I3Y plan-1 NAH 0.020 +I3Y plan-2 CAF 0.020 +I3Y plan-2 CAG 0.020 +I3Y plan-2 CAI 0.020 +I3Y plan-2 CAJ 0.020 +I3Y plan-2 CAK 0.020 +I3Y plan-2 CAL 0.020 +I3Y plan-2 CAM 0.020 +I3Y plan-2 H4 0.020 +I3Y plan-2 H5 0.020 +I3Y plan-2 H6 0.020 +I3Y plan-2 NAH 0.020 +I3Y plan-2 OAA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I3Y ring-1 CAD YES +I3Y ring-1 CAE YES +I3Y ring-1 CAF YES +I3Y ring-1 NAH YES +I3Y ring-1 CAL YES +I3Y ring-1 CAM YES +I3Y ring-2 CAG YES +I3Y ring-2 CAI YES +I3Y ring-2 CAJ YES +I3Y ring-2 CAK YES +I3Y ring-2 CAL YES +I3Y ring-2 CAM YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I3Y acedrg 290 "dictionary generator" +I3Y acedrg_database 12 "data source" +I3Y rdkit 2019.09.1 "Chemoinformatics tool" +I3Y servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +I3Y servalcat 0.4.62 'optimization tool' diff --git a/i/I6K.cif b/i/I6K.cif new file mode 100644 index 0000000000..e8a66b8343 --- /dev/null +++ b/i/I6K.cif @@ -0,0 +1,355 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I6K I6K "2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex" NON-POLYMER 34 25 . + +data_comp_I6K + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I6K AU1 AU1 AU AU 1.00 -21.459 1.829 1.205 +I6K C12 C12 C CR16 0 -17.696 4.752 1.251 +I6K C13 C13 C CR6 0 -21.410 -1.056 1.390 +I6K C9 C9 C CR16 0 -20.030 4.571 1.121 +I6K C8 C8 C CR16 0 -23.575 -0.427 1.223 +I6K C3 C3 C CR6 0 -19.987 -0.597 1.446 +I6K C7 C7 C CR16 0 -22.970 -2.685 1.394 +I6K CL1 CL1 CL CL -1 -23.319 3.148 1.181 +I6K C10 C10 C CR16 0 -18.916 5.376 1.140 +I6K C5 C5 C CR6 0 -17.734 -0.805 1.589 +I6K C2 C2 C CR6 0 -18.717 2.741 1.311 +I6K C1 C1 C CR6 0 -18.678 1.248 1.405 +I6K N1 N1 N NRD6 0 -19.883 0.715 1.369 +I6K N2 N2 N NRD6 0 -22.292 -0.052 1.276 +I6K N3 N3 N NRD6 0 -19.958 3.238 1.207 +I6K N8 N8 N NRD6 0 -17.554 0.529 1.515 +I6K N9 N9 N NRD6 0 -18.935 -1.417 1.559 +I6K N4 N4 N NRD6 0 -17.570 3.422 1.340 +I6K N5 N5 N NRD6 0 -21.673 -2.362 1.452 +I6K C15 C15 C CR16 0 -23.965 -1.744 1.279 +I6K N6 N6 N NRD6 0 -16.458 -2.755 0.936 +I6K C16 C16 C CR6 0 -16.511 -1.671 1.714 +I6K C17 C17 C CR16 0 -15.362 -3.512 1.065 +I6K N7 N7 N NRD6 0 -15.584 -1.281 2.593 +I6K C19 C19 C CR16 0 -14.504 -2.066 2.687 +I6K C20 C20 C CR16 0 -14.347 -3.203 1.936 +I6K H1 H1 H H 0 -16.913 5.279 1.267 +I6K H2 H2 H H 0 -20.881 4.972 1.046 +I6K H3 H3 H H 0 -24.236 0.242 1.143 +I6K H4 H4 H H 0 -23.208 -3.598 1.435 +I6K H5 H5 H H 0 -18.985 6.312 1.079 +I6K H6 H6 H H 0 -24.871 -1.990 1.239 +I6K H7 H7 H H 0 -15.287 -4.287 0.532 +I6K H8 H8 H H 0 -13.825 -1.824 3.297 +I6K H9 H9 H H 0 -13.583 -3.745 2.014 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I6K C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K C13 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{2|H<1>,3|C<3>} +I6K C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K C3 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{1|N<2>,4|C<3>} +I6K C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K CL1 Cl +I6K C10 C[6a](C[6a]N[6a]H)2(H){1|C<3>} +I6K C5 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{1|N<2>,4|C<3>} +I6K C2 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{2|H<1>,3|C<3>} +I6K C1 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{1|N<2>,4|C<3>} +I6K N1 N[6a](C[6a]C[6a]N[6a])2{1|C<3>,4|N<2>} +I6K N2 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K N3 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K N8 N[6a](C[6a]C[6a]N[6a])2{1|C<3>,4|N<2>} +I6K N9 N[6a](C[6a]C[6a]N[6a])2{1|C<3>,4|N<2>} +I6K N4 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K N5 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K C15 C[6a](C[6a]N[6a]H)2(H){1|C<3>} +I6K N6 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K C16 C[6a](C[6a]N[6a]2)(N[6a]C[6a])2{2|H<1>,3|C<3>} +I6K C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K N7 N[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<2>} +I6K C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>} +I6K C20 C[6a](C[6a]N[6a]H)2(H){1|C<3>} +I6K H1 H(C[6a]C[6a]N[6a]) +I6K H2 H(C[6a]C[6a]N[6a]) +I6K H3 H(C[6a]C[6a]N[6a]) +I6K H4 H(C[6a]C[6a]N[6a]) +I6K H5 H(C[6a]C[6a]2) +I6K H6 H(C[6a]C[6a]2) +I6K H7 H(C[6a]C[6a]N[6a]) +I6K H8 H(C[6a]C[6a]N[6a]) +I6K H9 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I6K N2 AU1 SING n 2.01 0.02 2.01 0.02 +I6K CL1 AU1 SING n 2.28 0.02 2.28 0.02 +I6K N3 AU1 SING n 2.01 0.02 2.01 0.02 +I6K AU1 N1 SING n 1.98 0.02 1.98 0.02 +I6K C8 C15 DOUBLE y 1.372 0.0127 1.372 0.0127 +I6K C7 C15 SINGLE y 1.372 0.0127 1.372 0.0127 +I6K C8 N2 SINGLE y 1.338 0.0100 1.338 0.0100 +I6K C7 N5 DOUBLE y 1.338 0.0100 1.338 0.0100 +I6K C13 N2 DOUBLE y 1.335 0.0100 1.335 0.0100 +I6K C12 C10 DOUBLE y 1.372 0.0127 1.372 0.0127 +I6K C9 C10 SINGLE y 1.372 0.0127 1.372 0.0127 +I6K C13 N5 SINGLE y 1.335 0.0100 1.335 0.0100 +I6K C12 N4 SINGLE y 1.338 0.0100 1.338 0.0100 +I6K C13 C3 SINGLE n 1.501 0.0100 1.501 0.0100 +I6K C9 N3 DOUBLE y 1.338 0.0100 1.338 0.0100 +I6K C2 N4 DOUBLE y 1.335 0.0100 1.335 0.0100 +I6K C2 N3 SINGLE y 1.335 0.0100 1.335 0.0100 +I6K C3 N1 DOUBLE y 1.339 0.0100 1.339 0.0100 +I6K C3 N9 SINGLE y 1.339 0.0100 1.339 0.0100 +I6K C2 C1 SINGLE n 1.501 0.0100 1.501 0.0100 +I6K C1 N1 SINGLE y 1.339 0.0100 1.339 0.0100 +I6K N6 C17 DOUBLE y 1.338 0.0100 1.338 0.0100 +I6K C17 C20 SINGLE y 1.372 0.0127 1.372 0.0127 +I6K N6 C16 SINGLE y 1.335 0.0100 1.335 0.0100 +I6K C5 N9 DOUBLE y 1.339 0.0100 1.339 0.0100 +I6K C1 N8 DOUBLE y 1.339 0.0100 1.339 0.0100 +I6K C5 N8 SINGLE y 1.339 0.0100 1.339 0.0100 +I6K C5 C16 SINGLE n 1.501 0.0100 1.501 0.0100 +I6K C19 C20 DOUBLE y 1.372 0.0127 1.372 0.0127 +I6K C16 N7 DOUBLE y 1.335 0.0100 1.335 0.0100 +I6K N7 C19 SINGLE y 1.338 0.0100 1.338 0.0100 +I6K C12 H1 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C9 H2 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C8 H3 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C7 H4 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C10 H5 SINGLE n 1.085 0.0150 0.940 0.0153 +I6K C15 H6 SINGLE n 1.085 0.0150 0.940 0.0153 +I6K C17 H7 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C19 H8 SINGLE n 1.085 0.0150 0.944 0.0153 +I6K C20 H9 SINGLE n 1.085 0.0150 0.940 0.0153 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I6K C10 C12 N4 122.565 1.50 +I6K C10 C12 H1 118.987 1.60 +I6K N4 C12 H1 118.448 1.50 +I6K N2 C13 N5 126.647 1.50 +I6K N2 C13 C3 116.676 1.50 +I6K N5 C13 C3 116.676 1.50 +I6K C10 C9 N3 122.565 1.50 +I6K C10 C9 H2 118.987 1.60 +I6K N3 C9 H2 118.448 1.50 +I6K C15 C8 N2 122.565 1.50 +I6K C15 C8 H3 118.987 1.60 +I6K N2 C8 H3 118.448 1.50 +I6K C13 C3 N1 118.038 1.50 +I6K C13 C3 N9 118.038 1.50 +I6K N1 C3 N9 123.925 1.50 +I6K C15 C7 N5 122.565 1.50 +I6K C15 C7 H4 118.987 1.60 +I6K N5 C7 H4 118.448 1.50 +I6K C12 C10 C9 116.568 1.50 +I6K C12 C10 H5 121.716 1.50 +I6K C9 C10 H5 121.716 1.50 +I6K N9 C5 N8 123.925 1.50 +I6K N9 C5 C16 118.038 1.50 +I6K N8 C5 C16 118.038 1.50 +I6K N4 C2 N3 126.647 1.50 +I6K N4 C2 C1 116.676 1.50 +I6K N3 C2 C1 116.676 1.50 +I6K C2 C1 N1 118.038 1.50 +I6K C2 C1 N8 118.038 1.50 +I6K N1 C1 N8 123.925 1.50 +I6K C3 N1 C1 116.075 1.50 +I6K C8 N2 C13 115.827 1.50 +I6K C9 N3 C2 115.827 1.50 +I6K C1 N8 C5 116.075 1.50 +I6K C3 N9 C5 116.075 1.50 +I6K C12 N4 C2 115.827 1.50 +I6K C7 N5 C13 115.827 1.50 +I6K C8 C15 C7 116.568 1.50 +I6K C8 C15 H6 121.716 1.50 +I6K C7 C15 H6 121.716 1.50 +I6K C17 N6 C16 115.827 1.50 +I6K N6 C16 C5 116.676 1.50 +I6K N6 C16 N7 126.647 1.50 +I6K C5 C16 N7 116.676 1.50 +I6K N6 C17 C20 122.565 1.50 +I6K N6 C17 H7 118.448 1.50 +I6K C20 C17 H7 118.987 1.60 +I6K C16 N7 C19 115.827 1.50 +I6K C20 C19 N7 122.565 1.50 +I6K C20 C19 H8 118.987 1.60 +I6K N7 C19 H8 118.448 1.50 +I6K C17 C20 C19 116.568 1.50 +I6K C17 C20 H9 121.716 1.50 +I6K C19 C20 H9 121.716 1.50 +I6K N2 AU1 N1 84.666 5.015 +I6K N2 AU1 N3 169.359 6.912 +I6K N2 AU1 CL1 95.367 3.273 +I6K N1 AU1 N3 84.666 5.015 +I6K N1 AU1 CL1 176.005 2.958 +I6K N3 AU1 CL1 95.367 3.273 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I6K const_55 C10 C12 N4 C2 0.000 0.0 1 +I6K const_sp2_sp2_1 C9 C10 C12 N4 0.000 0.0 1 +I6K const_sp2_sp2_4 H5 C10 C12 H1 0.000 0.0 1 +I6K const_45 N8 C1 N1 C3 0.000 0.0 1 +I6K const_47 N1 C1 N8 C5 0.000 0.0 1 +I6K const_67 N7 C16 N6 C17 0.000 0.0 1 +I6K const_29 C20 C17 N6 C16 0.000 0.0 1 +I6K const_15 N5 C13 N2 C8 0.000 0.0 1 +I6K const_53 N2 C13 N5 C7 0.000 0.0 1 +I6K sp2_sp2_57 N2 C13 C3 N1 180.000 5.0 2 +I6K sp2_sp2_60 N5 C13 C3 N9 180.000 5.0 2 +I6K const_41 N6 C16 N7 C19 0.000 0.0 1 +I6K const_31 N6 C17 C20 C19 0.000 0.0 1 +I6K const_34 H7 C17 C20 H9 0.000 0.0 1 +I6K const_39 C20 C19 N7 C16 0.000 0.0 1 +I6K const_35 N7 C19 C20 C17 0.000 0.0 1 +I6K const_38 H8 C19 C20 H9 0.000 0.0 1 +I6K const_sp2_sp2_9 C10 C9 N3 C2 0.000 0.0 1 +I6K const_sp2_sp2_5 C12 C10 C9 N3 0.000 0.0 1 +I6K const_sp2_sp2_8 H5 C10 C9 H2 0.000 0.0 1 +I6K const_17 C15 C8 N2 C13 0.000 0.0 1 +I6K const_19 C7 C15 C8 N2 0.000 0.0 1 +I6K const_22 H6 C15 C8 H3 0.000 0.0 1 +I6K const_43 N9 C3 N1 C1 0.000 0.0 1 +I6K const_61 N1 C3 N9 C5 0.000 0.0 1 +I6K const_27 C15 C7 N5 C13 0.000 0.0 1 +I6K const_23 C8 C15 C7 N5 0.000 0.0 1 +I6K const_26 H6 C15 C7 H4 0.000 0.0 1 +I6K const_49 N9 C5 N8 C1 0.000 0.0 1 +I6K const_51 N8 C5 N9 C3 0.000 0.0 1 +I6K sp2_sp2_69 N6 C16 C5 N9 180.000 5.0 2 +I6K sp2_sp2_72 N7 C16 C5 N8 180.000 5.0 2 +I6K sp2_sp2_63 N1 C1 C2 N4 180.000 5.0 2 +I6K sp2_sp2_66 N8 C1 C2 N3 180.000 5.0 2 +I6K const_11 N4 C2 N3 C9 0.000 0.0 1 +I6K const_13 N3 C2 N4 C12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +I6K plan-1 C1 0.020 +I6K plan-1 C10 0.020 +I6K plan-1 C12 0.020 +I6K plan-1 C2 0.020 +I6K plan-1 C9 0.020 +I6K plan-1 H1 0.020 +I6K plan-1 H2 0.020 +I6K plan-1 H5 0.020 +I6K plan-1 N3 0.020 +I6K plan-1 N4 0.020 +I6K plan-2 C1 0.020 +I6K plan-2 C13 0.020 +I6K plan-2 C16 0.020 +I6K plan-2 C2 0.020 +I6K plan-2 C3 0.020 +I6K plan-2 C5 0.020 +I6K plan-2 N1 0.020 +I6K plan-2 N8 0.020 +I6K plan-2 N9 0.020 +I6K plan-3 C13 0.020 +I6K plan-3 C15 0.020 +I6K plan-3 C3 0.020 +I6K plan-3 C7 0.020 +I6K plan-3 C8 0.020 +I6K plan-3 H3 0.020 +I6K plan-3 H4 0.020 +I6K plan-3 H6 0.020 +I6K plan-3 N2 0.020 +I6K plan-3 N5 0.020 +I6K plan-4 C16 0.020 +I6K plan-4 C17 0.020 +I6K plan-4 C19 0.020 +I6K plan-4 C20 0.020 +I6K plan-4 C5 0.020 +I6K plan-4 H7 0.020 +I6K plan-4 H8 0.020 +I6K plan-4 H9 0.020 +I6K plan-4 N6 0.020 +I6K plan-4 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I6K ring-1 C12 YES +I6K ring-1 C9 YES +I6K ring-1 C10 YES +I6K ring-1 C2 YES +I6K ring-1 N3 YES +I6K ring-1 N4 YES +I6K ring-2 C3 YES +I6K ring-2 C5 YES +I6K ring-2 C1 YES +I6K ring-2 N1 YES +I6K ring-2 N8 YES +I6K ring-2 N9 YES +I6K ring-3 C13 YES +I6K ring-3 C8 YES +I6K ring-3 C7 YES +I6K ring-3 N2 YES +I6K ring-3 N5 YES +I6K ring-3 C15 YES +I6K ring-4 N6 YES +I6K ring-4 C16 YES +I6K ring-4 C17 YES +I6K ring-4 N7 YES +I6K ring-4 C19 YES +I6K ring-4 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I6K acedrg 290 "dictionary generator" +I6K acedrg_database 12 "data source" +I6K rdkit 2019.09.1 "Chemoinformatics tool" +I6K servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +I6K servalcat 0.4.62 'optimization tool' diff --git a/i/IC4.cif b/i/IC4.cif new file mode 100644 index 0000000000..2d465a418b --- /dev/null +++ b/i/IC4.cif @@ -0,0 +1,287 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IC4 IC4 . NON-POLYMER 30 17 . + +data_comp_IC4 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IC4 CU1 CU1 CU CU 2.00 30.537 -1.859 30.430 +IC4 C1 C1 C CR6 0 31.678 1.556 28.964 +IC4 C2 C2 C CR6 0 31.422 0.613 29.956 +IC4 C3 C3 C CR6 0 30.796 0.992 31.162 +IC4 C4 C4 C CR16 0 30.423 2.341 31.310 +IC4 C5 C5 C CR16 0 30.674 3.266 30.316 +IC4 C6 C6 C CR16 0 31.291 2.876 29.144 +IC4 C7 C7 C C1 0 30.512 0.052 32.238 +IC4 N8 N8 N N 0 30.920 -1.160 32.211 +IC4 N9 N9 N N 0 30.495 -1.955 33.270 +IC4 C10 C10 C C 0 29.856 -3.051 33.030 +IC4 N11 N11 N NH0 0 29.683 -3.930 34.023 +IC4 S12 S12 S S1 -1 29.270 -3.361 31.493 +IC4 O13 O13 O OC -1 31.778 -0.557 29.749 +IC4 O14 O14 O O 0 32.287 1.107 27.821 +IC4 C15 C15 C CH3 0 33.701 1.280 27.690 +IC4 C16 C16 C CH3 0 30.657 -5.006 34.275 +IC4 C17 C17 C CH3 0 28.511 -3.871 34.912 +IC4 H1 H1 H H 0 30.002 2.617 32.106 +IC4 H2 H2 H H 0 30.421 4.164 30.434 +IC4 H3 H3 H H 0 31.462 3.509 28.468 +IC4 H4 H4 H H 0 30.036 0.355 32.990 +IC4 H9 H9 H H 0 33.918 2.225 27.750 +IC4 H10 H10 H H 0 33.990 0.935 26.830 +IC4 H11 H11 H H 0 34.152 0.798 28.402 +IC4 H12 H12 H H 0 31.381 -4.952 33.626 +IC4 H13 H13 H H 0 30.217 -5.872 34.193 +IC4 H14 H14 H H 0 31.024 -4.912 35.172 +IC4 H15 H15 H H 0 27.936 -3.130 34.650 +IC4 H16 H16 H H 0 28.803 -3.739 35.832 +IC4 H17 H17 H H 0 28.009 -4.704 34.848 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IC4 C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|H<1>,2|C<3>} +IC4 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O){1|C<3>,2|H<1>} +IC4 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,1|H<1>,1|O<2>} +IC4 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +IC4 C5 C[6a](C[6a]C[6a]H)2(H){1|O<2>,2|C<3>} +IC4 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<1>} +IC4 C7 C(C[6a]C[6a]2)(NN)(H) +IC4 N8 N(CC[6a]H)(NC) +IC4 N9 N(CNS)(NC) +IC4 C10 C(NCC)(NN)(S) +IC4 N11 N(CH3)2(CNS) +IC4 S12 S(CNN) +IC4 O13 O(C[6a]C[6a]2) +IC4 O14 O(C[6a]C[6a]2)(CH3) +IC4 C15 C(OC[6a])(H)3 +IC4 C16 C(NCC)(H)3 +IC4 C17 C(NCC)(H)3 +IC4 H1 H(C[6a]C[6a]2) +IC4 H2 H(C[6a]C[6a]2) +IC4 H3 H(C[6a]C[6a]2) +IC4 H4 H(CC[6a]N) +IC4 H9 H(CHHO) +IC4 H10 H(CHHO) +IC4 H11 H(CHHO) +IC4 H12 H(CHHN) +IC4 H13 H(CHHN) +IC4 H14 H(CHHN) +IC4 H15 H(CHHN) +IC4 H16 H(CHHN) +IC4 H17 H(CHHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IC4 O13 CU1 SING n 1.94 0.05 1.94 0.05 +IC4 CU1 S12 SING n 2.27 0.06 2.27 0.06 +IC4 CU1 N8 SING n 1.97 0.04 1.97 0.04 +IC4 O14 C15 SINGLE n 1.424 0.0142 1.424 0.0142 +IC4 C1 O14 SINGLE n 1.367 0.0100 1.367 0.0100 +IC4 C1 C6 DOUBLE y 1.386 0.0102 1.386 0.0102 +IC4 C1 C2 SINGLE y 1.388 0.0128 1.388 0.0128 +IC4 C2 O13 SINGLE n 1.239 0.0124 1.239 0.0124 +IC4 C5 C6 SINGLE y 1.382 0.0125 1.382 0.0125 +IC4 C2 C3 DOUBLE y 1.405 0.0127 1.405 0.0127 +IC4 C4 C5 DOUBLE y 1.382 0.0111 1.382 0.0111 +IC4 C3 C4 SINGLE y 1.407 0.0112 1.407 0.0112 +IC4 C3 C7 SINGLE n 1.453 0.0100 1.453 0.0100 +IC4 C10 S12 SINGLE n 1.674 0.0190 1.674 0.0190 +IC4 C7 N8 DOUBLE n 1.276 0.0110 1.276 0.0110 +IC4 N8 N9 SINGLE n 1.387 0.0143 1.387 0.0143 +IC4 N9 C10 DOUBLE n 1.284 0.0200 1.284 0.0200 +IC4 C10 N11 SINGLE n 1.325 0.0200 1.325 0.0200 +IC4 N11 C16 SINGLE n 1.450 0.0200 1.450 0.0200 +IC4 N11 C17 SINGLE n 1.450 0.0200 1.450 0.0200 +IC4 C4 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +IC4 C5 H2 SINGLE n 1.085 0.0150 0.940 0.0147 +IC4 C6 H3 SINGLE n 1.085 0.0150 0.942 0.0182 +IC4 C7 H4 SINGLE n 1.085 0.0150 0.938 0.0164 +IC4 C15 H9 SINGLE n 1.092 0.0100 0.971 0.0159 +IC4 C15 H10 SINGLE n 1.092 0.0100 0.971 0.0159 +IC4 C15 H11 SINGLE n 1.092 0.0100 0.971 0.0159 +IC4 C16 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C16 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C16 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C17 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C17 H16 SINGLE n 1.092 0.0100 0.973 0.0189 +IC4 C17 H17 SINGLE n 1.092 0.0100 0.973 0.0189 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IC4 CU1 O13 C2 109.47 5.0 +IC4 CU1 S12 C10 109.47 5.0 +IC4 O14 C1 C6 123.162 1.50 +IC4 O14 C1 C2 117.185 1.50 +IC4 C6 C1 C2 119.653 1.78 +IC4 C1 C2 O13 118.959 2.41 +IC4 C1 C2 C3 119.925 1.50 +IC4 O13 C2 C3 121.115 2.77 +IC4 C2 C3 C4 119.187 2.74 +IC4 C2 C3 C7 120.405 3.00 +IC4 C4 C3 C7 120.409 1.53 +IC4 C5 C4 C3 121.044 1.50 +IC4 C5 C4 H1 119.694 1.50 +IC4 C3 C4 H1 119.263 1.50 +IC4 C6 C5 C4 120.221 1.50 +IC4 C6 C5 H2 119.750 1.50 +IC4 C4 C5 H2 120.029 1.50 +IC4 C1 C6 C5 119.970 1.50 +IC4 C1 C6 H3 119.849 1.50 +IC4 C5 C6 H3 120.181 1.50 +IC4 C3 C7 N8 121.470 1.50 +IC4 C3 C7 H4 119.355 1.50 +IC4 N8 C7 H4 119.175 1.51 +IC4 C7 N8 N9 114.623 1.50 +IC4 N8 N9 C10 119.278 2.42 +IC4 S12 C10 N9 121.746 3.00 +IC4 S12 C10 N11 120.623 3.00 +IC4 N9 C10 N11 117.631 3.00 +IC4 C10 N11 C16 122.001 3.00 +IC4 C10 N11 C17 122.001 3.00 +IC4 C16 N11 C17 115.999 1.63 +IC4 C15 O14 C1 117.201 1.50 +IC4 O14 C15 H9 109.437 1.50 +IC4 O14 C15 H10 109.437 1.50 +IC4 O14 C15 H11 109.437 1.50 +IC4 H9 C15 H10 109.501 1.55 +IC4 H9 C15 H11 109.501 1.55 +IC4 H10 C15 H11 109.501 1.55 +IC4 N11 C16 H12 109.472 1.50 +IC4 N11 C16 H13 109.472 1.50 +IC4 N11 C16 H14 109.472 1.50 +IC4 H12 C16 H13 109.430 1.62 +IC4 H12 C16 H14 109.430 1.62 +IC4 H13 C16 H14 109.430 1.62 +IC4 N11 C17 H15 109.472 1.50 +IC4 N11 C17 H16 109.472 1.50 +IC4 N11 C17 H17 109.472 1.50 +IC4 H15 C17 H16 109.430 1.62 +IC4 H15 C17 H17 109.430 1.62 +IC4 H16 C17 H17 109.430 1.62 +IC4 O13 CU1 N8 90.0 5.0 +IC4 O13 CU1 S12 180.0 5.0 +IC4 N8 CU1 S12 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +IC4 const_23 C6 C1 C2 C3 0.000 0.0 1 +IC4 const_26 O14 C1 C2 O13 0.000 0.0 1 +IC4 sp2_sp2_21 C6 C1 O14 C15 180.000 5.0 2 +IC4 const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 +IC4 const_sp2_sp2_4 O14 C1 C6 H3 0.000 0.0 1 +IC4 sp2_sp3_1 C10 N11 C16 H12 0.000 20.0 6 +IC4 sp2_sp3_7 C10 N11 C17 H15 0.000 20.0 6 +IC4 sp3_sp3_2 H9 C15 O14 C1 -60.000 20.0 3 +IC4 const_17 C1 C2 C3 C4 0.000 0.0 1 +IC4 const_20 O13 C2 C3 C7 0.000 0.0 1 +IC4 const_13 C2 C3 C4 C5 0.000 0.0 1 +IC4 const_16 C7 C3 C4 H1 0.000 0.0 1 +IC4 sp2_sp2_27 C2 C3 C7 N8 180.000 5.0 2 +IC4 sp2_sp2_30 C4 C3 C7 H4 180.000 5.0 2 +IC4 const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +IC4 const_12 H1 C4 C5 H2 0.000 0.0 1 +IC4 const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 +IC4 const_sp2_sp2_8 H2 C5 C6 H3 0.000 0.0 1 +IC4 sp2_sp2_31 C3 C7 N8 N9 180.000 5.0 2 +IC4 sp2_sp2_33 C7 N8 N9 C10 180.000 5.0 2 +IC4 sp2_sp2_34 S12 C10 N9 N8 180.000 5.0 2 +IC4 sp2_sp2_36 N9 C10 N11 C16 180.000 5.0 2 +IC4 sp2_sp2_39 S12 C10 N11 C17 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +IC4 plan-1 C1 0.020 +IC4 plan-1 C2 0.020 +IC4 plan-1 C3 0.020 +IC4 plan-1 C4 0.020 +IC4 plan-1 C5 0.020 +IC4 plan-1 C6 0.020 +IC4 plan-1 C7 0.020 +IC4 plan-1 H1 0.020 +IC4 plan-1 H2 0.020 +IC4 plan-1 H3 0.020 +IC4 plan-1 O13 0.020 +IC4 plan-1 O14 0.020 +IC4 plan-2 C3 0.020 +IC4 plan-2 C7 0.020 +IC4 plan-2 H4 0.020 +IC4 plan-2 N8 0.020 +IC4 plan-3 C10 0.020 +IC4 plan-3 N11 0.020 +IC4 plan-3 N9 0.020 +IC4 plan-3 S12 0.020 +IC4 plan-4 C10 0.020 +IC4 plan-4 C16 0.020 +IC4 plan-4 C17 0.020 +IC4 plan-4 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IC4 ring-1 C1 YES +IC4 ring-1 C2 YES +IC4 ring-1 C3 YES +IC4 ring-1 C4 YES +IC4 ring-1 C5 YES +IC4 ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IC4 acedrg 290 "dictionary generator" +IC4 acedrg_database 12 "data source" +IC4 rdkit 2019.09.1 "Chemoinformatics tool" +IC4 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +IC4 servalcat 0.4.62 'optimization tool' diff --git a/i/ICA.cif b/i/ICA.cif index 82d1350d58..4f6d32ce49 100644 --- a/i/ICA.cif +++ b/i/ICA.cif @@ -7,36 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICA ICA 'ISOCITRATE CALCIUM COMPLEX ' NON-POLYMER 18 14 . +ICA ICA "ISOCITRATE CALCIUM COMPLEX" NON-POLYMER 17 13 . data_comp_ICA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICA CA CA CA 0.000 0.000 0.000 0.000 -ICA O7 O O2 0.000 -2.257 0.987 0.325 -ICA C2 C CH1 0.000 -2.306 2.294 -0.277 -ICA H2 H H 0.000 -1.714 2.994 0.329 -ICA C1 C C 0.000 -1.718 2.213 -1.653 -ICA O2 O OC -0.500 -1.031 1.207 -1.937 -ICA O1 O OC -0.500 -1.993 3.138 -2.449 -ICA C3 C CH1 0.000 -3.672 2.789 -0.383 -ICA H3 H H 0.000 -3.748 3.469 -1.243 -ICA C6 C C 0.000 -4.690 1.604 -0.564 -ICA O6 O OC -0.500 -5.294 1.216 0.461 -ICA O5 O OC -0.500 -4.896 1.180 -1.723 -ICA C4 C CH2 0.000 -3.906 3.558 0.878 -ICA H41 H H 0.000 -2.894 3.794 1.215 -ICA H42 H H 0.000 -4.346 2.814 1.545 -ICA C5 C C 0.000 -4.685 4.716 0.890 -ICA O3 O OC -0.500 -4.242 5.827 1.255 -ICA O4 O OC -0.500 -5.758 4.642 0.252 +ICA CA CA CA CA 1.00 -84.569 -68.287 0.919 +ICA C1 C1 C C 0 -83.682 -66.066 3.336 +ICA C2 C2 C CH1 0 -83.667 -65.428 1.961 +ICA C3 C3 C CH1 0 -82.910 -64.087 1.923 +ICA C4 C4 C CH2 0 -83.151 -63.269 0.649 +ICA C5 C5 C C 0 -82.638 -61.838 0.721 +ICA C6 C6 C C 0 -81.404 -64.267 2.190 +ICA O1 O1 O O 0 -84.655 -65.781 4.073 +ICA O2 O2 O OC -1 -82.733 -66.825 3.648 +ICA O3 O3 O O 0 -83.382 -60.971 1.224 +ICA O4 O4 O OC -1 -81.497 -61.599 0.272 +ICA O5 O5 O O 0 -80.958 -63.887 3.297 +ICA O6 O6 O OC -1 -80.665 -64.783 1.314 +ICA O7 O7 O OC -1 -83.161 -66.345 0.995 +ICA H2 H2 H H 0 -84.604 -65.269 1.696 +ICA H3 H3 H H 0 -83.239 -63.551 2.675 +ICA H41 H41 H H 0 -84.111 -63.242 0.462 +ICA H42 H42 H H 0 -82.714 -63.719 -0.102 loop_ _chem_comp_tree.comp_id @@ -44,51 +46,74 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ICA CA n/a O7 START -ICA O7 CA C2 . -ICA C2 O7 C3 . -ICA H2 C2 . . -ICA C1 C2 O1 . -ICA O2 C1 . . -ICA O1 C1 . . -ICA C3 C2 C4 . -ICA H3 C3 . . -ICA C6 C3 O5 . -ICA O6 C6 . . -ICA O5 C6 . . -ICA C4 C3 C5 . -ICA H41 C4 . . -ICA H42 C4 . . -ICA C5 C4 O4 . -ICA O3 C5 . . -ICA O4 C5 . END +ICA CA n/a O7 START +ICA O7 CA C2 . +ICA C2 O7 C3 . +ICA H2 C2 . . +ICA C1 C2 O1 . +ICA O2 C1 . . +ICA O1 C1 . . +ICA C3 C2 C4 . +ICA H3 C3 . . +ICA C6 C3 O5 . +ICA O6 C6 . . +ICA O5 C6 . . +ICA C4 C3 C5 . +ICA H41 C4 . . +ICA H42 C4 . . +ICA C5 C4 O4 . +ICA O3 C5 . . +ICA O4 C5 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ICA C1 C(CCHO)(O)2 +ICA C2 C(CCCH)(COO)(H)(O) +ICA C3 C(CCHH)(CCHO)(COO)(H) +ICA C4 C(CCCH)(COO)(H)2 +ICA C5 C(CCHH)(O)2 +ICA C6 C(CCCH)(O)2 +ICA O1 O(CCO) +ICA O2 O(CCO) +ICA O3 O(CCO) +ICA O4 O(CCO) +ICA O5 O(CCO) +ICA O6 O(CCO) +ICA O7 O(CCCH) +ICA H2 H(CCCO) +ICA H3 H(CC3) +ICA H41 H(CCCH) +ICA H42 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ICA C1 C2 single 1.500 0.020 1.500 0.020 -ICA O1 C1 deloc 1.250 0.020 1.250 0.020 -ICA O2 C1 deloc 1.250 0.020 1.250 0.020 -ICA C3 C2 single 1.524 0.020 1.524 0.020 -ICA C2 O7 single 1.426 0.020 1.426 0.020 -ICA H2 C2 single 1.089 0.010 0.989 0.005 -ICA C4 C3 single 1.524 0.020 1.524 0.020 -ICA C6 C3 single 1.500 0.020 1.500 0.020 -ICA H3 C3 single 1.089 0.010 0.989 0.005 -ICA C5 C4 single 1.510 0.020 1.510 0.020 -ICA H41 C4 single 1.089 0.010 0.989 0.005 -ICA H42 C4 single 1.089 0.010 0.989 0.005 -ICA O3 C5 deloc 1.250 0.020 1.250 0.020 -ICA O4 C5 deloc 1.250 0.020 1.250 0.020 -ICA O5 C6 deloc 1.250 0.020 1.250 0.020 -ICA O6 C6 deloc 1.250 0.020 1.250 0.020 -ICA O7 CA single 2.320 0.020 2.320 0.020 +ICA O7 CA SING n 2.4 0.1 2.4 0.1 +ICA C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 +ICA C1 O1 DOUBLE n 1.253 0.0175 1.253 0.0175 +ICA C1 O2 SINGLE n 1.253 0.0175 1.253 0.0175 +ICA C2 C3 SINGLE n 1.527 0.0145 1.527 0.0145 +ICA C2 O7 SINGLE n 1.423 0.0115 1.423 0.0115 +ICA C3 C4 SINGLE n 1.526 0.0109 1.526 0.0109 +ICA C3 C6 SINGLE n 1.533 0.0111 1.533 0.0111 +ICA C4 C5 SINGLE n 1.521 0.0100 1.521 0.0100 +ICA C5 O3 DOUBLE n 1.249 0.0161 1.249 0.0161 +ICA C5 O4 SINGLE n 1.249 0.0161 1.249 0.0161 +ICA C6 O5 DOUBLE n 1.251 0.0183 1.251 0.0183 +ICA C6 O6 SINGLE n 1.251 0.0183 1.251 0.0183 +ICA C2 H2 SINGLE n 1.092 0.0100 0.984 0.0200 +ICA C3 H3 SINGLE n 1.092 0.0100 0.980 0.0180 +ICA C4 H41 SINGLE n 1.092 0.0100 0.978 0.0170 +ICA C4 H42 SINGLE n 1.092 0.0100 0.978 0.0170 loop_ _chem_comp_angle.comp_id @@ -97,34 +122,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICA CA O7 C2 120.000 3.000 -ICA O7 C2 H2 109.470 3.000 -ICA O7 C2 C1 109.470 3.000 -ICA O7 C2 C3 109.470 3.000 -ICA H2 C2 C1 108.810 3.000 -ICA H2 C2 C3 108.340 3.000 -ICA C1 C2 C3 109.470 3.000 -ICA C2 C1 O2 118.500 3.000 -ICA C2 C1 O1 118.500 3.000 -ICA O2 C1 O1 123.000 3.000 -ICA C2 C3 H3 108.340 3.000 -ICA C2 C3 C6 109.470 3.000 -ICA C2 C3 C4 111.000 3.000 -ICA H3 C3 C6 108.810 3.000 -ICA H3 C3 C4 108.340 3.000 -ICA C6 C3 C4 109.470 3.000 -ICA C3 C6 O6 118.500 3.000 -ICA C3 C6 O5 118.500 3.000 -ICA O6 C6 O5 123.000 3.000 -ICA C3 C4 H41 109.470 3.000 -ICA C3 C4 H42 109.470 3.000 -ICA C3 C4 C5 109.470 3.000 -ICA H41 C4 H42 107.900 3.000 -ICA H41 C4 C5 109.470 3.000 -ICA H42 C4 C5 109.470 3.000 -ICA C4 C5 O3 118.500 3.000 -ICA C4 C5 O4 118.500 3.000 -ICA O3 C5 O4 123.000 3.000 +ICA CA O7 C2 109.47 5.0 +ICA C2 C1 O1 117.179 3.00 +ICA C2 C1 O2 117.179 3.00 +ICA O1 C1 O2 125.643 1.50 +ICA C1 C2 C3 113.903 3.00 +ICA C1 C2 O7 110.719 3.00 +ICA C1 C2 H2 108.474 1.50 +ICA C3 C2 O7 110.075 3.00 +ICA C3 C2 H2 109.127 1.50 +ICA O7 C2 H2 108.109 3.00 +ICA C2 C3 C4 111.740 3.00 +ICA C2 C3 C6 111.176 3.00 +ICA C2 C3 H3 108.246 1.71 +ICA C4 C3 C6 110.869 1.71 +ICA C4 C3 H3 108.031 1.50 +ICA C6 C3 H3 107.442 3.00 +ICA C3 C4 C5 114.026 3.00 +ICA C3 C4 H41 109.000 1.50 +ICA C3 C4 H42 109.000 1.50 +ICA C5 C4 H41 108.766 1.50 +ICA C5 C4 H42 108.766 1.50 +ICA H41 C4 H42 107.865 1.50 +ICA C4 C5 O3 118.114 1.61 +ICA C4 C5 O4 118.114 1.61 +ICA O3 C5 O4 123.772 1.82 +ICA C3 C6 O5 118.269 2.27 +ICA C3 C6 O6 118.269 2.27 +ICA O5 C6 O6 123.463 2.39 loop_ _chem_comp_tor.comp_id @@ -136,12 +161,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ICA var_1 CA O7 C2 C3 167.088 20.000 1 -ICA var_2 O7 C2 C1 O1 161.332 20.000 3 -ICA var_3 O7 C2 C3 C4 91.475 20.000 3 -ICA var_4 C2 C3 C6 O5 -85.675 20.000 3 -ICA var_5 C2 C3 C4 C5 144.299 20.000 3 -ICA var_6 C3 C4 C5 O4 44.699 20.000 3 +ICA sp2_sp3_1 O1 C1 C2 C3 0.000 20.0 6 +ICA sp3_sp3_1 C1 C2 C3 C4 180.000 10.0 3 +ICA sp3_sp3_10 C2 C3 C4 C5 180.000 10.0 3 +ICA sp2_sp3_7 O5 C6 C3 C2 0.000 20.0 6 +ICA sp2_sp3_14 O3 C5 C4 C3 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -151,8 +175,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ICA chir_01 C2 C1 C3 O7 negativ -ICA chir_02 C3 C2 C4 C6 positiv +ICA chir_1 C2 O7 C1 C3 negative +ICA chir_2 C3 C6 C2 C4 positive loop_ _chem_comp_plane_atom.comp_id @@ -163,11 +187,28 @@ ICA plan-1 C1 0.020 ICA plan-1 C2 0.020 ICA plan-1 O1 0.020 ICA plan-1 O2 0.020 -ICA plan-2 C5 0.020 ICA plan-2 C4 0.020 +ICA plan-2 C5 0.020 ICA plan-2 O3 0.020 ICA plan-2 O4 0.020 -ICA plan-3 C6 0.020 ICA plan-3 C3 0.020 +ICA plan-3 C6 0.020 ICA plan-3 O5 0.020 ICA plan-3 O6 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICA acedrg 289 "dictionary generator" +ICA acedrg_database 12 "data source" +ICA rdkit 2019.09.1 "Chemoinformatics tool" +ICA servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ICA servalcat 0.4.62 'optimization tool' diff --git a/i/ICE.cif b/i/ICE.cif new file mode 100644 index 0000000000..6264121f8e --- /dev/null +++ b/i/ICE.cif @@ -0,0 +1,336 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ICE ICE ice NON-POLYMER 1 1 '.' + +data_comp_ICE +_chem_comp.id ICE +_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon" +_chem_comp.type NON-POLYMER +_chem_comp.formula "C Fe7 Mo S8" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2014-06-10 +_chem_comp.pdbx_modified_date 2014-09-26 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 755.386 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code ICE +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 4TKV +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +ICE FE1 FE1 FE FE 0 0 N N N N N N 35.753 7.581 -12.182 FE1 ICE 1 +ICE MO1 MO1 MO MO 0 0 N N N N N N 38.496 5.661 -6.039 MO1 ICE 2 +ICE FE2 FE2 FE FE 0 0 N N N N N N 37.274 5.788 -10.921 FE2 ICE 3 +ICE FE3 FE3 FE FE 0 0 N N N N N N 35.212 6.916 -9.661 FE3 ICE 4 +ICE FE4 FE4 FE FE 0 0 N N R N N N 37.369 8.343 -10.209 FE4 ICE 5 +ICE FE5 FE5 FE FE 0 0 N N N N N N 38.418 7.624 -7.927 FE5 ICE 6 +ICE FE6 FE6 FE FE 0 0 N N N N N N 38.247 5.097 -8.634 FE6 ICE 7 +ICE FE7 FE7 FE FE 0 0 N N N N N N 36.259 6.217 -7.399 FE7 ICE 8 +ICE CX CX C C 0 1 N N N N N N 37.113 6.680 -9.123 CX ICE 9 +ICE S1A S1A S S 0 1 N N N N N N 38.056 7.476 -12.210 S1A ICE 10 +ICE S1B S1B S S 0 1 N N N N N N 40.057 6.076 -7.757 S1B ICE 11 +ICE S2A S2A S S 0 1 N N N N N N 35.107 5.531 -11.453 S2A ICE 12 +ICE S3A S3A S S 0 1 N N N N N N 38.808 9.571 -9.009 S3A ICE 13 +ICE S3B S3B S S 0 1 N N N N N N 37.015 4.121 -7.066 S3B ICE 14 +ICE S4A S4A S S 0 1 N N N N N N 35.200 9.011 -10.483 S4A ICE 15 +ICE S4B S4B S S 0 1 N N N N N N 37.233 7.647 -6.007 S4B ICE 16 +ICE S5A S5A S S 0 1 N N N N N N 34.095 6.479 -7.782 S5A ICE 17 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +ICE FE1 S1A SING N N 1 2.27 0.04 2.27 0.04 +ICE FE1 S2A SING N N 2 2.27 0.04 2.27 0.04 +ICE FE1 S4A SING N N 3 2.27 0.04 2.27 0.04 +ICE FE2 CX SING N N 4 2.04 0.06 2.04 0.06 +ICE FE2 S1A SING N N 5 2.25 0.01 2.25 0.01 +ICE FE2 S2A SING N N 6 2.25 0.01 2.25 0.01 +ICE FE3 CX SING N N 7 2.0 0.13 2.0 0.13 +ICE FE3 S2A SING N N 8 2.33 0.04 2.33 0.04 +ICE FE3 S4A SING N N 9 2.33 0.04 2.33 0.04 +ICE FE3 S5A SING N N 10 2.33 0.04 2.33 0.04 +ICE FE4 CX SING N N 11 2.0 0.13 2.0 0.13 +ICE FE4 S1A SING N N 12 2.33 0.04 2.33 0.04 +ICE FE4 S3A SING N N 13 2.33 0.04 2.33 0.04 +ICE FE4 S4A SING N N 14 2.33 0.04 2.33 0.04 +ICE FE5 CX SING N N 15 2.0 0.13 2.0 0.13 +ICE FE5 S1B SING N N 16 2.33 0.04 2.33 0.04 +ICE FE5 S3A SING N N 17 2.33 0.04 2.33 0.04 +ICE FE5 S4B SING N N 18 2.33 0.04 2.33 0.04 +ICE FE6 CX SING N N 19 1.8 0.07 1.8 0.07 +ICE FE6 S1B SING N N 20 2.27 0.09 2.27 0.09 +ICE FE6 S3B SING N N 21 2.27 0.09 2.27 0.09 +ICE FE7 CX SING N N 22 2.0 0.13 2.0 0.13 +ICE FE7 S3B SING N N 23 2.33 0.04 2.33 0.04 +ICE FE7 S4B SING N N 24 2.33 0.04 2.33 0.04 +ICE FE7 S5A SING N N 25 2.33 0.04 2.33 0.04 +ICE MO1 S1B SING N N 26 2.42 0.1 2.42 0.1 +ICE MO1 S3B SING N N 27 2.42 0.1 2.42 0.1 +ICE MO1 S4B SING N N 28 2.42 0.1 2.42 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +ICE InChI InChI 1.03 InChI=1S/C.7Fe.Mo.8S +ICE InChIKey InChI 1.03 BJBPMDQXUSSDMI-UHFFFAOYSA-N +ICE SMILES_CANONICAL CACTVS 3.385 S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|[Fe]9S%10|[Mo]8S6|[Fe]%10%11S[Fe@]4%12S|3[Fe]|2[C]579%11%12 +ICE SMILES CACTVS 3.385 S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|[Fe]9S%10|[Mo]8S6|[Fe]%10%11S[Fe]4%12S|3[Fe]|2[C]579%11%12 +ICE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C12345[Fe]6[S]7[Fe]18S[Fe]29[S]1[Fe]3[S]2[Fe]4([S]9[Mo]12)S[Fe]51[S]6[Fe]7[S]81 +ICE SMILES "OpenEye OEToolkits" 1.7.6 C12345[Fe]6[S]7[Fe]18S[Fe]29[S]1[Fe]3[S]2[Fe]4([S]9[Mo]12)S[Fe]51[S]6[Fe]7[S]81 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +ICE 'Create component' 2014-06-10 RCSB +ICE 'Initial release' 2014-10-01 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +ICE FE1 Fe 0.000 0.000 1 +ICE MO1 Mo 0.000 0.000 2 +ICE FE2 Fe 0.000 0.000 3 +ICE FE3 Fe 0.000 0.000 4 +ICE FE4 Fe 0.000 0.000 5 +ICE FE5 Fe 0.000 0.000 6 +ICE FE6 Fe 0.000 0.000 7 +ICE FE7 Fe 0.000 0.000 8 +ICE CX C 0.000 0.000 9 +ICE S1A S 0.000 0.000 10 +ICE S1B S 0.000 0.000 11 +ICE S2A S 0.000 0.000 12 +ICE S3A S 0.000 0.000 13 +ICE S3B S 0.000 0.000 14 +ICE S4A S 0.000 0.000 15 +ICE S4B S 0.000 0.000 16 +ICE S5A S 0.000 0.000 17 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +ICE FE1 S1A SINGLE NONE 1 +ICE FE1 S2A SINGLE NONE 2 +ICE S4A FE1 SINGLE BEGINWEDGE 3 +ICE FE2 CX SINGLE NONE 4 +ICE FE2 S1A SINGLE NONE 5 +ICE FE2 S2A SINGLE NONE 6 +ICE FE3 CX SINGLE NONE 7 +ICE FE3 S2A SINGLE NONE 8 +ICE FE3 S4A SINGLE NONE 9 +ICE FE3 S5A SINGLE BEGINDASH 10 +ICE FE4 CX SINGLE NONE 11 +ICE FE4 S1A SINGLE NONE 12 +ICE FE4 S3A SINGLE BEGINWEDGE 13 +ICE FE4 S4A SINGLE NONE 14 +ICE FE5 CX SINGLE NONE 15 +ICE FE5 S1B SINGLE NONE 16 +ICE FE5 S3A SINGLE BEGINDASH 17 +ICE FE5 S4B SINGLE NONE 18 +ICE FE6 CX SINGLE NONE 19 +ICE FE6 S1B SINGLE NONE 20 +ICE FE6 S3B SINGLE NONE 21 +ICE FE7 CX SINGLE NONE 22 +ICE FE7 S3B SINGLE NONE 23 +ICE FE7 S4B SINGLE NONE 24 +ICE FE7 S5A SINGLE BEGINWEDGE 25 +ICE MO1 S1B SINGLE NONE 26 +ICE MO1 S3B SINGLE NONE 27 +ICE S4B MO1 SINGLE BEGINWEDGE 28 + +_pdbe_chem_comp_substructure.comp_id ICE +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S1[Fe@-]23[S]4[Fe-]5[S]6[Mo]4[S@]2[Fe@@-]62S[Fe@@-]46[S]7[Fe]8[S]9[Fe-]7[C+6]5432[Fe@-]19[S@@]86' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.8S/q+6;;6*-1;;;;;;;;;' +_pdbe_chem_comp_substructure.substructure_inchikeys YQLHVAHZZPLTIV-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +ICE FE1 S1 1 +ICE MO1 S1 1 +ICE FE2 S1 1 +ICE FE3 S1 1 +ICE FE4 S1 1 +ICE FE5 S1 1 +ICE FE6 S1 1 +ICE FE7 S1 1 +ICE CX S1 1 +ICE S1A S1 1 +ICE S1B S1 1 +ICE S2A S1 1 +ICE S3A S1 1 +ICE S3B S1 1 +ICE S4A S1 1 +ICE S4B S1 1 +ICE S5A S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id ICE +_pdbe_chem_comp_rdkit_properties.exactmw 757.227 +_pdbe_chem_comp_rdkit_properties.amw 755.402 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 14 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 14 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 14 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 14 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 4 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 129.919 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 5.247 +_pdbe_chem_comp_rdkit_properties.CrippenMR 63.971 +_pdbe_chem_comp_rdkit_properties.chi0v 22.917 +_pdbe_chem_comp_rdkit_properties.chi1v 47.169 +_pdbe_chem_comp_rdkit_properties.chi2v 421.228 +_pdbe_chem_comp_rdkit_properties.chi3v 421.228 +_pdbe_chem_comp_rdkit_properties.chi4v 1098.549 +_pdbe_chem_comp_rdkit_properties.chi0n 6.649 +_pdbe_chem_comp_rdkit_properties.chi1n 4.303 +_pdbe_chem_comp_rdkit_properties.chi2n 4.350 +_pdbe_chem_comp_rdkit_properties.chi3n 4.350 +_pdbe_chem_comp_rdkit_properties.chi4n 3.946 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.125 +_pdbe_chem_comp_rdkit_properties.kappa1 10.457 +_pdbe_chem_comp_rdkit_properties.kappa2 1.855 +_pdbe_chem_comp_rdkit_properties.kappa3 0.295 +_pdbe_chem_comp_rdkit_properties.Phi 1.141 + +_pdbe_chem_comp_external_mappings.comp_id ICE +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id ICE + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ICE S1A FE1 S2A 109.495 7.609 +ICE S1A FE1 S4A 109.495 7.609 +ICE S2A FE1 S4A 109.495 7.609 +ICE S1A FE2 S2A 109.471 5.0 +ICE S1A FE2 CX 109.471 5.0 +ICE S2A FE2 CX 109.471 5.0 +ICE CX FE3 S5A 90.0 5.0 +ICE CX FE3 S2A 90.0 5.0 +ICE CX FE3 S4A 90.0 5.0 +ICE S5A FE3 S2A 120.001 5.0 +ICE S5A FE3 S4A 120.001 5.0 +ICE S2A FE3 S4A 119.999 5.0 +ICE S3A FE4 S1A 120.001 5.0 +ICE S3A FE4 CX 90.0 5.0 +ICE S3A FE4 S4A 120.001 5.0 +ICE S1A FE4 CX 90.0 5.0 +ICE S1A FE4 S4A 119.999 5.0 +ICE CX FE4 S4A 90.0 5.0 +ICE S1B FE5 S3A 120.001 5.0 +ICE S1B FE5 CX 90.0 5.0 +ICE S1B FE5 S4B 119.999 5.0 +ICE S3A FE5 CX 90.0 5.0 +ICE S3A FE5 S4B 120.001 5.0 +ICE CX FE5 S4B 90.0 5.0 +ICE S1B FE6 CX 90.0 5.0 +ICE S1B FE6 S3B 120.001 5.0 +ICE CX FE6 S3B 90.0 5.0 +ICE S3B FE7 CX 90.0 5.0 +ICE S3B FE7 S4B 119.999 5.0 +ICE S3B FE7 S5A 120.001 5.0 +ICE CX FE7 S4B 90.0 5.0 +ICE CX FE7 S5A 90.0 5.0 +ICE S4B FE7 S5A 120.001 5.0 +ICE S1B MO1 S4B 90.0 5.0 +ICE S1B MO1 S3B 90.0 5.0 +ICE S4B MO1 S3B 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ICE servalcat 0.4.62 'optimization tool' diff --git a/i/ICG.cif b/i/ICG.cif new file mode 100644 index 0000000000..7078ab5e7b --- /dev/null +++ b/i/ICG.cif @@ -0,0 +1,349 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ICG ICG icg NON-POLYMER 1 1 '.' + +data_comp_ICG +_chem_comp.id ICG +_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" +_chem_comp.type NON-POLYMER +_chem_comp.formula "C Fe7 Mo S8 Se" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2015-06-06 +_chem_comp.pdbx_modified_date 2015-12-24 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 834.346 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code ICG +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 5BVG +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +ICG FE1 FE1 FE FE 0 0 N N N N N N -12.072 7.603 62.629 FE1 ICG 1 +ICG MO1 MO1 MO MO 0 0 N N N N N N -15.006 5.734 56.554 MO1 ICG 2 +ICG FE2 FE2 FE FE 0 0 N N N N N N -13.656 5.809 61.400 FE2 ICG 3 +ICG FE3 FE3 FE FE 0 0 N N N N N N -11.595 6.919 60.088 FE3 ICG 4 +ICG FE4 FE4 FE FE 0 0 N N R N N N -13.721 8.375 60.716 FE4 ICG 5 +ICG FE5 FE5 FE FE 0 0 N N N N N N -14.849 7.681 58.453 FE5 ICG 6 +ICG FE6 FE6 FE FE 0 0 N N N N N N -14.694 5.140 59.127 FE6 ICG 7 +ICG FE7 FE7 FE FE 0 0 N N N N N N -12.720 6.248 57.862 FE7 ICG 8 +ICG CX C1 C C 0 1 N N N N N N -13.512 6.736 59.612 CX ICG 9 +ICG S1A S1 S S 0 1 N N N N N N -14.337 7.477 62.726 S1A ICG 10 +ICG S1B S2 S S 0 1 N N N N N N -16.478 6.142 58.326 S1B ICG 11 +ICG S2A S3 S S 0 1 N N N N N N -11.485 5.573 61.878 S2A ICG 12 +ICG S3A S4 S S 0 1 N N N N N N -15.203 9.608 59.583 S3A ICG 13 +ICG S3B S5 S S 0 1 N N N N N N -13.496 4.178 57.510 S3B ICG 14 +ICG S4A S6 S S 0 1 N N N N N N -11.544 9.007 60.934 S4A ICG 15 +ICG S4B S7 S S 0 1 N N N N N N -13.752 7.704 56.513 S4B ICG 16 +ICG S5A S8 S S 0 1 N N N N N N -10.558 6.481 58.162 S5A ICG 17 +ICG SE2B SE1 SE SE 0 0 N N N N N N -14.967 3.895 61.023 SE2B ICG 18 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +ICG FE1 S1A SING N N 1 2.28 0.04 2.28 0.04 +ICG FE1 S2A SING N N 2 2.27 0.04 2.27 0.04 +ICG FE1 S4A SING N N 3 2.28 0.04 2.28 0.04 +ICG MO1 S1B SING N N 4 2.42 0.1 2.42 0.1 +ICG MO1 S3B SING N N 5 2.42 0.1 2.42 0.1 +ICG MO1 S4B SING N N 6 2.42 0.1 2.42 0.1 +ICG FE2 CX SING N N 7 1.88 0.08 1.88 0.08 +ICG FE2 S1A SING N N 8 2.33 0.06 2.33 0.06 +ICG FE2 S2A SING N N 9 2.33 0.06 2.33 0.06 +ICG FE2 SE2B SING N N 10 2.45 0.05 2.45 0.05 +ICG FE3 CX SING N N 11 2.0 0.13 2.0 0.13 +ICG FE3 S2A SING N N 12 2.33 0.04 2.33 0.04 +ICG FE3 S4A SING N N 13 2.33 0.04 2.33 0.04 +ICG FE3 S5A SING N N 14 2.33 0.04 2.33 0.04 +ICG FE4 CX SING N N 15 2.0 0.13 2.0 0.13 +ICG FE4 S1A SING N N 16 2.33 0.04 2.33 0.04 +ICG FE4 S3A SING N N 17 2.33 0.04 2.33 0.04 +ICG FE4 S4A SING N N 18 2.33 0.04 2.33 0.04 +ICG FE5 CX SING N N 19 2.0 0.13 2.0 0.13 +ICG FE5 S1B SING N N 20 2.33 0.04 2.33 0.04 +ICG FE5 S3A SING N N 21 2.33 0.04 2.33 0.04 +ICG FE5 S4B SING N N 22 2.33 0.04 2.33 0.04 +ICG FE6 CX SING N N 23 1.88 0.08 1.88 0.08 +ICG FE6 S1B SING N N 24 2.33 0.06 2.33 0.06 +ICG FE6 S3B SING N N 25 2.33 0.06 2.33 0.06 +ICG FE6 SE2B SING N N 26 2.45 0.05 2.45 0.05 +ICG FE7 CX SING N N 27 2.0 0.13 2.0 0.13 +ICG FE7 S3B SING N N 28 2.33 0.04 2.33 0.04 +ICG FE7 S4B SING N N 29 2.33 0.04 2.33 0.04 +ICG FE7 S5A SING N N 30 2.33 0.04 2.33 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +ICG InChI InChI 1.03 InChI=1S/C.7Fe.Mo.8S.Se +ICG InChIKey InChI 1.03 FNMFDDWWTZZVEY-UHFFFAOYSA-N +ICG SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe@]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7 +ICG SMILES CACTVS 3.385 S1[Fe]S[Fe]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7 +ICG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C12345[Fe@]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)[Se][Fe]52[S]8[Mo]9[S]12 +ICG SMILES "OpenEye OEToolkits" 1.9.2 C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)[Se][Fe]52[S]8[Mo]9[S]12 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +ICG 'Create component' 2015-06-06 RCSB +ICG 'Initial release' 2015-12-29 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +ICG FE1 Fe 0.000 0.000 1 +ICG MO1 Mo 0.000 0.000 2 +ICG FE2 Fe 0.000 0.000 3 +ICG FE3 Fe 0.000 0.000 4 +ICG FE4 Fe 0.000 0.000 5 +ICG FE5 Fe 0.000 0.000 6 +ICG FE6 Fe 0.000 0.000 7 +ICG FE7 Fe 0.000 0.000 8 +ICG CX C 0.000 0.000 9 +ICG S1A S 0.000 0.000 10 +ICG S1B S 0.000 0.000 11 +ICG S2A S 0.000 0.000 12 +ICG S3A S 0.000 0.000 13 +ICG S3B S 0.000 0.000 14 +ICG S4A S 0.000 0.000 15 +ICG S4B S 0.000 0.000 16 +ICG S5A S 0.000 0.000 17 +ICG SE2B Se 0.000 0.000 18 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +ICG FE1 S1A SINGLE NONE 1 +ICG FE1 S2A SINGLE NONE 2 +ICG FE1 S4A SINGLE NONE 3 +ICG MO1 S1B SINGLE NONE 4 +ICG MO1 S3B SINGLE NONE 5 +ICG MO1 S4B SINGLE NONE 6 +ICG FE2 CX SINGLE NONE 7 +ICG FE2 S1A SINGLE NONE 8 +ICG FE2 S2A SINGLE NONE 9 +ICG FE2 SE2B SINGLE BEGINDASH 10 +ICG FE3 CX SINGLE NONE 11 +ICG FE3 S2A SINGLE NONE 12 +ICG FE3 S4A SINGLE NONE 13 +ICG FE3 S5A SINGLE BEGINDASH 14 +ICG FE4 CX SINGLE NONE 15 +ICG FE4 S1A SINGLE NONE 16 +ICG FE4 S3A SINGLE BEGINWEDGE 17 +ICG FE4 S4A SINGLE NONE 18 +ICG FE5 CX SINGLE NONE 19 +ICG FE5 S1B SINGLE NONE 20 +ICG FE5 S3A SINGLE BEGINDASH 21 +ICG FE5 S4B SINGLE NONE 22 +ICG FE6 CX SINGLE NONE 23 +ICG FE6 S1B SINGLE NONE 24 +ICG FE6 S3B SINGLE NONE 25 +ICG FE6 SE2B SINGLE BEGINWEDGE 26 +ICG FE7 CX SINGLE NONE 27 +ICG FE7 S3B SINGLE NONE 28 +ICG FE7 S4B SINGLE NONE 29 +ICG FE7 S5A SINGLE BEGINWEDGE 30 + +_pdbe_chem_comp_substructure.comp_id ICG +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S1[Fe@-]23[S]4[Mo]5[S]2[Fe@@-]26[Se][Fe@@-]78[S]9[Fe]%10[S]%11[Fe@@-]9%12S[Fe@@-]4([S]52)[C+6]%12376[Fe@-]1%11[S]%108' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.8S.Se/q+6;;6*-1;;;;;;;;;;' +_pdbe_chem_comp_substructure.substructure_inchikeys ODDLUESCAGARRS-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +ICG FE1 S1 1 +ICG MO1 S1 1 +ICG FE2 S1 1 +ICG FE3 S1 1 +ICG FE4 S1 1 +ICG FE5 S1 1 +ICG FE6 S1 1 +ICG FE7 S1 1 +ICG CX S1 1 +ICG S1A S1 1 +ICG S1B S1 1 +ICG S2A S1 1 +ICG S3A S1 1 +ICG S3B S1 1 +ICG S4A S1 1 +ICG S4B S1 1 +ICG S5A S1 1 +ICG SE2B S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id ICG +_pdbe_chem_comp_rdkit_properties.exactmw 837.143 +_pdbe_chem_comp_rdkit_properties.amw 834.362 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 18 +_pdbe_chem_comp_rdkit_properties.NumAtoms 18 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 15 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 15 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 15 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 6 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 134.989 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.866 +_pdbe_chem_comp_rdkit_properties.CrippenMR 69.725 +_pdbe_chem_comp_rdkit_properties.chi0v 25.039 +_pdbe_chem_comp_rdkit_properties.chi1v 53.354 +_pdbe_chem_comp_rdkit_properties.chi2v 521.779 +_pdbe_chem_comp_rdkit_properties.chi3v 521.779 +_pdbe_chem_comp_rdkit_properties.chi4v 1454.421 +_pdbe_chem_comp_rdkit_properties.chi0n 7.057 +_pdbe_chem_comp_rdkit_properties.chi1n 4.592 +_pdbe_chem_comp_rdkit_properties.chi2n 4.913 +_pdbe_chem_comp_rdkit_properties.chi3n 4.913 +_pdbe_chem_comp_rdkit_properties.chi4n 4.656 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.644 +_pdbe_chem_comp_rdkit_properties.kappa1 10.991 +_pdbe_chem_comp_rdkit_properties.kappa2 1.878 +_pdbe_chem_comp_rdkit_properties.kappa3 0.271 +_pdbe_chem_comp_rdkit_properties.Phi 1.147 + +_pdbe_chem_comp_external_mappings.comp_id ICG +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id ICG + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ICG S1A FE1 S2A 109.495 7.609 +ICG S1A FE1 S4A 109.495 7.609 +ICG S2A FE1 S4A 109.495 7.609 +ICG S1A FE2 S2A 109.471 5.0 +ICG S1A FE2 SE2B 109.471 5.0 +ICG S1A FE2 CX 109.471 5.0 +ICG S2A FE2 SE2B 109.471 5.0 +ICG S2A FE2 CX 109.471 5.0 +ICG SE2B FE2 CX 109.471 5.0 +ICG S2A FE3 CX 90.0 5.0 +ICG S2A FE3 S4A 119.999 5.0 +ICG S2A FE3 S5A 120.001 5.0 +ICG CX FE3 S4A 90.0 5.0 +ICG CX FE3 S5A 90.0 5.0 +ICG S4A FE3 S5A 120.001 5.0 +ICG S3A FE4 S1A 120.001 5.0 +ICG S3A FE4 CX 90.0 5.0 +ICG S3A FE4 S4A 120.001 5.0 +ICG S1A FE4 CX 90.0 5.0 +ICG S1A FE4 S4A 119.999 5.0 +ICG CX FE4 S4A 90.0 5.0 +ICG S1B FE5 S3A 120.001 5.0 +ICG S1B FE5 S4B 119.999 5.0 +ICG S1B FE5 CX 90.0 5.0 +ICG S3A FE5 S4B 120.001 5.0 +ICG S3A FE5 CX 90.0 5.0 +ICG S4B FE5 CX 90.0 5.0 +ICG S1B FE6 SE2B 109.471 5.0 +ICG S1B FE6 CX 109.471 5.0 +ICG S1B FE6 S3B 109.471 5.0 +ICG SE2B FE6 CX 109.471 5.0 +ICG SE2B FE6 S3B 109.471 5.0 +ICG CX FE6 S3B 109.471 5.0 +ICG S4B FE7 CX 90.0 5.0 +ICG S4B FE7 S5A 120.001 5.0 +ICG S4B FE7 S3B 119.999 5.0 +ICG CX FE7 S5A 90.0 5.0 +ICG CX FE7 S3B 90.0 5.0 +ICG S5A FE7 S3B 120.001 5.0 +ICG S1B MO1 S4B 90.0 5.0 +ICG S1B MO1 S3B 90.0 5.0 +ICG S4B MO1 S3B 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ICG servalcat 0.4.62 'optimization tool' diff --git a/i/ICH.cif b/i/ICH.cif new file mode 100644 index 0000000000..936ce60a5d --- /dev/null +++ b/i/ICH.cif @@ -0,0 +1,349 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ICH ICH ich NON-POLYMER 1 1 '.' + +data_comp_ICH +_chem_comp.id ICH +_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" +_chem_comp.type NON-POLYMER +_chem_comp.formula "C Fe7 Mo S6 Se3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2015-08-07 +_chem_comp.pdbx_modified_date 2015-12-24 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 928.136 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code ICH +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 5BVH +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +ICH S1A S1 S S 0 1 N N N N N N -28.800 -7.445 57.711 S1A ICH 1 +ICH FE1 FE1 FE FE 0 0 N N N N N N -30.524 -7.540 56.211 FE1 ICH 2 +ICH FE3 FE2 FE FE 0 0 N N N N N N -29.302 -6.956 53.909 FE3 ICH 3 +ICH S4A S2 S S 0 1 N N N N N N -29.936 -8.997 54.549 S4A ICH 4 +ICH S2A S3 S S 0 1 N N N N N N -30.463 -5.546 55.226 S2A ICH 5 +ICH FE2 FE3 FE FE 0 0 N N N N N N -28.515 -5.841 56.168 FE2 ICH 6 +ICH CX C1 C C 0 1 N N N N N N -27.536 -6.788 54.711 CX ICH 7 +ICH FE6 FE4 FE FE 0 0 N N N N N N -26.341 -5.180 55.137 FE6 ICH 8 +ICH FE4 FE5 FE FE 0 0 N N S N N N -28.066 -8.400 55.741 FE4 ICH 9 +ICH FE5 FE6 FE FE 0 0 N N N N N N -25.749 -7.684 54.691 FE5 ICH 10 +ICH SE3A SE1 SE SE 0 0 N N N N N N -26.133 -9.707 55.756 SE3A ICH 11 +ICH S1B S4 S S 0 1 N N N N N N -24.446 -6.109 55.680 S1B ICH 12 +ICH MO1 MO1 MO MO 0 0 N N N N N N -24.446 -5.703 53.370 MO1 ICH 13 +ICH S4B S5 S S 0 1 N N N N N N -25.317 -7.689 52.500 S4B ICH 14 +ICH FE7 FE7 FE FE 0 0 N N R N N N -27.021 -6.267 52.885 FE7 ICH 15 +ICH SE5A SE2 SE SE 0 0 N N N N N N -28.914 -6.536 51.653 SE5A ICH 16 +ICH S3B S6 S S 0 1 N N N N N N -26.263 -4.170 53.160 S3B ICH 17 +ICH SE2B SE3 SE SE 0 0 N N N N N N -27.338 -3.961 56.807 SE2B ICH 18 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +ICH S1A FE1 SING N N 1 2.28 0.04 2.28 0.04 +ICH S1A FE2 SING N N 2 2.33 0.06 2.33 0.06 +ICH S1A FE4 SING N N 3 2.33 0.04 2.33 0.04 +ICH FE1 S4A SING N N 4 2.27 0.04 2.27 0.04 +ICH FE1 S2A SING N N 5 2.28 0.04 2.28 0.04 +ICH FE3 S4A SING N N 6 2.33 0.04 2.33 0.04 +ICH FE3 S2A SING N N 7 2.33 0.04 2.33 0.04 +ICH FE3 CX SING N N 8 2.0 0.13 2.0 0.13 +ICH FE3 SE5A SING N N 9 2.52 0.2 2.52 0.2 +ICH S4A FE4 SING N N 10 2.33 0.04 2.33 0.04 +ICH S2A FE2 SING N N 11 2.33 0.06 2.33 0.06 +ICH FE2 CX SING N N 12 1.88 0.08 1.88 0.08 +ICH FE2 SE2B SING N N 13 2.45 0.05 2.45 0.05 +ICH CX FE6 SING N N 14 1.88 0.08 1.88 0.08 +ICH CX FE4 SING N N 15 2.0 0.13 2.0 0.13 +ICH CX FE5 SING N N 16 2.0 0.13 2.0 0.13 +ICH CX FE7 SING N N 17 1.88 0.08 1.88 0.08 +ICH FE6 S1B SING N N 18 2.33 0.06 2.33 0.06 +ICH FE6 S3B SING N N 19 2.33 0.06 2.33 0.06 +ICH FE6 SE2B SING N N 20 2.45 0.05 2.45 0.05 +ICH FE4 SE3A SING N N 21 2.52 0.2 2.52 0.2 +ICH FE5 SE3A SING N N 22 2.52 0.2 2.52 0.2 +ICH FE5 S1B SING N N 23 2.33 0.04 2.33 0.04 +ICH FE5 S4B SING N N 24 2.33 0.04 2.33 0.04 +ICH S1B MO1 SING N N 25 2.42 0.1 2.42 0.1 +ICH MO1 S4B SING N N 26 2.42 0.1 2.42 0.1 +ICH MO1 S3B SING N N 27 2.42 0.1 2.42 0.1 +ICH S4B FE7 SING N N 28 2.33 0.06 2.33 0.06 +ICH FE7 SE5A SING N N 29 2.45 0.05 2.45 0.05 +ICH FE7 S3B SING N N 30 2.33 0.06 2.33 0.06 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +ICH InChI InChI 1.03 InChI=1S/C.7Fe.Mo.6S.3Se +ICH InChIKey InChI 1.03 WTYUMBSEMHMDAI-UHFFFAOYSA-N +ICH SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe@@]23S[Fe]4[Se][Fe]5S[Fe@@]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7 +ICH SMILES CACTVS 3.385 S1[Fe]S[Fe]23S[Fe]4[Se][Fe]5S[Fe]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7 +ICH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]21[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]1[Mo]32)[Se]9 +ICH SMILES "OpenEye OEToolkits" 1.9.2 C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]21[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]1[Mo]32)[Se]9 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +ICH 'Create component' 2015-08-07 RCSB +ICH 'Initial release' 2015-12-29 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +ICH S1A S 0.000 0.000 1 +ICH FE1 Fe 0.000 0.000 2 +ICH FE3 Fe 0.000 0.000 3 +ICH S4A S 0.000 0.000 4 +ICH S2A S 0.000 0.000 5 +ICH FE2 Fe 0.000 0.000 6 +ICH CX C 0.000 0.000 7 +ICH FE6 Fe 0.000 0.000 8 +ICH FE4 Fe 0.000 0.000 9 +ICH FE5 Fe 0.000 0.000 10 +ICH SE3A Se 0.000 0.000 11 +ICH S1B S 0.000 0.000 12 +ICH MO1 Mo 0.000 0.000 13 +ICH S4B S 0.000 0.000 14 +ICH FE7 Fe 0.000 0.000 15 +ICH SE5A Se 0.000 0.000 16 +ICH S3B S 0.000 0.000 17 +ICH SE2B Se 0.000 0.000 18 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +ICH S1A FE1 SINGLE BEGINDASH 1 +ICH S1A FE2 SINGLE NONE 2 +ICH S1A FE4 SINGLE NONE 3 +ICH S4A FE1 SINGLE BEGINWEDGE 4 +ICH S2A FE1 SINGLE BEGINDASH 5 +ICH FE3 S4A SINGLE NONE 6 +ICH FE3 S2A SINGLE NONE 7 +ICH FE3 CX SINGLE NONE 8 +ICH FE3 SE5A SINGLE BEGINWEDGE 9 +ICH S4A FE4 SINGLE NONE 10 +ICH S2A FE2 SINGLE NONE 11 +ICH FE2 CX SINGLE NONE 12 +ICH FE2 SE2B SINGLE BEGINDASH 13 +ICH CX FE6 SINGLE NONE 14 +ICH CX FE4 SINGLE NONE 15 +ICH CX FE5 SINGLE NONE 16 +ICH CX FE7 SINGLE NONE 17 +ICH FE6 S1B SINGLE NONE 18 +ICH FE6 S3B SINGLE NONE 19 +ICH FE6 SE2B SINGLE BEGINWEDGE 20 +ICH FE4 SE3A SINGLE BEGINWEDGE 21 +ICH FE5 SE3A SINGLE BEGINDASH 22 +ICH FE5 S1B SINGLE NONE 23 +ICH FE5 S4B SINGLE NONE 24 +ICH S1B MO1 SINGLE BEGINWEDGE 25 +ICH S4B MO1 SINGLE BEGINWEDGE 26 +ICH S3B MO1 SINGLE BEGINDASH 27 +ICH S4B FE7 SINGLE NONE 28 +ICH FE7 SE5A SINGLE BEGINDASH 29 +ICH FE7 S3B SINGLE NONE 30 + +_pdbe_chem_comp_substructure.comp_id ICH +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'[Se]1[Fe@-]23[S@]4[Fe]5[S@@]2[Fe@-]26[Se][Fe@-]78[S@@]9[Mo]%10[S@]%11[Fe@-]19[C+6]3271[Fe@@-]4([Se][Fe@@-]%111[S@@]%108)[S@]56' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.6S.3Se/q+6;;6*-1;;;;;;;;;;' +_pdbe_chem_comp_substructure.substructure_inchikeys GWPIXLOYCHSZEM-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +ICH S1A S1 1 +ICH FE1 S1 1 +ICH FE3 S1 1 +ICH S4A S1 1 +ICH S2A S1 1 +ICH FE2 S1 1 +ICH CX S1 1 +ICH FE6 S1 1 +ICH FE4 S1 1 +ICH FE5 S1 1 +ICH SE3A S1 1 +ICH S1B S1 1 +ICH MO1 S1 1 +ICH S4B S1 1 +ICH FE7 S1 1 +ICH SE5A S1 1 +ICH S3B S1 1 +ICH SE2B S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id ICH +_pdbe_chem_comp_rdkit_properties.exactmw 933.032 +_pdbe_chem_comp_rdkit_properties.amw 928.148 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 18 +_pdbe_chem_comp_rdkit_properties.NumAtoms 18 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 15 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 15 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 15 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 137.245 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.808 +_pdbe_chem_comp_rdkit_properties.CrippenMR 66.051 +_pdbe_chem_comp_rdkit_properties.chi0v 26.832 +_pdbe_chem_comp_rdkit_properties.chi1v 58.582 +_pdbe_chem_comp_rdkit_properties.chi2v 606.774 +_pdbe_chem_comp_rdkit_properties.chi3v 606.774 +_pdbe_chem_comp_rdkit_properties.chi4v 1778.040 +_pdbe_chem_comp_rdkit_properties.chi0n 7.057 +_pdbe_chem_comp_rdkit_properties.chi1n 4.592 +_pdbe_chem_comp_rdkit_properties.chi2n 4.913 +_pdbe_chem_comp_rdkit_properties.chi3n 4.913 +_pdbe_chem_comp_rdkit_properties.chi4n 4.656 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.983 +_pdbe_chem_comp_rdkit_properties.kappa1 11.241 +_pdbe_chem_comp_rdkit_properties.kappa2 1.944 +_pdbe_chem_comp_rdkit_properties.kappa3 0.282 +_pdbe_chem_comp_rdkit_properties.Phi 1.214 + +_pdbe_chem_comp_external_mappings.comp_id ICH +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id ICH + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ICH S1A FE1 S4A 109.495 7.609 +ICH S1A FE1 S2A 109.495 7.609 +ICH S4A FE1 S2A 109.495 7.609 +ICH SE2B FE2 S1A 109.471 5.0 +ICH SE2B FE2 S2A 109.471 5.0 +ICH SE2B FE2 CX 109.471 5.0 +ICH S1A FE2 S2A 109.471 5.0 +ICH S1A FE2 CX 109.471 5.0 +ICH S2A FE2 CX 109.471 5.0 +ICH S4A FE3 S2A 119.999 5.0 +ICH S4A FE3 CX 90.0 5.0 +ICH S4A FE3 SE5A 120.001 5.0 +ICH S2A FE3 CX 90.0 5.0 +ICH S2A FE3 SE5A 120.001 5.0 +ICH CX FE3 SE5A 90.0 5.0 +ICH S1A FE4 S4A 119.999 5.0 +ICH S1A FE4 CX 90.0 5.0 +ICH S1A FE4 SE3A 120.001 5.0 +ICH S4A FE4 CX 90.0 5.0 +ICH S4A FE4 SE3A 120.001 5.0 +ICH CX FE4 SE3A 90.0 5.0 +ICH CX FE5 S4B 90.0 5.0 +ICH CX FE5 SE3A 90.0 5.0 +ICH CX FE5 S1B 90.0 5.0 +ICH S4B FE5 SE3A 120.001 5.0 +ICH S4B FE5 S1B 119.999 5.0 +ICH SE3A FE5 S1B 120.001 5.0 +ICH CX FE6 S3B 109.471 5.0 +ICH CX FE6 S1B 109.471 5.0 +ICH CX FE6 SE2B 109.471 5.0 +ICH S3B FE6 S1B 109.471 5.0 +ICH S3B FE6 SE2B 109.471 5.0 +ICH S1B FE6 SE2B 109.471 5.0 +ICH S3B FE7 CX 109.471 5.0 +ICH S3B FE7 S4B 109.471 5.0 +ICH S3B FE7 SE5A 109.471 5.0 +ICH CX FE7 S4B 109.471 5.0 +ICH CX FE7 SE5A 109.471 5.0 +ICH S4B FE7 SE5A 109.471 5.0 +ICH S4B MO1 S3B 90.0 5.0 +ICH S4B MO1 S1B 90.0 5.0 +ICH S3B MO1 S1B 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ICH servalcat 0.4.62 'optimization tool' diff --git a/i/ICS.cif b/i/ICS.cif index d0de19ddbf..0f626f34fd 100644 --- a/i/ICS.cif +++ b/i/ICS.cif @@ -7,76 +7,286 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICS ICS 'iron-sulfur-molybdenum cluster with ' NON-POLYMER 24 18 . +ICS ICS ics NON-POLYMER 1 1 '.' data_comp_ICS +_chem_comp.id ICS +_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon" +_chem_comp.type NON-POLYMER +_chem_comp.formula "C Fe7 Mo S9" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2011-10-18 +_chem_comp.pdbx_modified_date 2011-12-02 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 787.451 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code ICS +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 3U7Q +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -ICS S4B S ST 0.000 37.233 7.647 -6.007 -ICS MO1 MO MO 0.000 38.496 5.661 -6.039 -ICS FE5 FE FE 0.000 38.418 7.624 -7.927 -ICS S3A S S2 0.000 38.808 9.571 -9.009 -ICS FE7 FE FE 0.000 36.259 6.217 -7.399 -ICS S5A S S2 0.000 34.095 6.479 -7.782 -ICS S3B S ST 0.000 37.015 4.121 -7.066 -ICS FE6 FE FE 0.000 38.247 5.097 -8.634 -ICS S2B S S2 0.000 38.464 3.989 -10.496 -ICS S1B S ST 0.000 40.057 6.076 -7.757 -ICS CX C C 0.000 37.113 6.680 -9.123 -ICS FE4 FE FE 0.000 37.369 8.343 -10.209 -ICS S1A S ST 0.000 38.056 7.476 -12.210 -ICS S4A S ST 0.000 35.200 9.011 -10.483 -ICS FE1 FE FE 0.000 35.753 7.581 -12.182 -ICS FE3 FE FE 0.000 35.212 6.916 -9.661 -ICS S2A S ST 0.000 35.107 5.531 -11.453 -ICS FE2 FE FE 0.000 37.274 5.788 -10.921 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +ICS FE1 FE1 FE FE 0 0 N N N N N N 35.753 7.581 -12.182 FE1 ICS 1 +ICS MO1 MO1 MO MO 0 0 N N N N N N 38.496 5.661 -6.039 MO1 ICS 2 +ICS FE2 FE2 FE FE 0 0 N N N N N N 37.274 5.788 -10.921 FE2 ICS 3 +ICS FE3 FE3 FE FE 0 0 N N N N N N 35.212 6.916 -9.661 FE3 ICS 4 +ICS FE4 FE4 FE FE 0 0 N N N N N N 37.369 8.343 -10.209 FE4 ICS 5 +ICS FE5 FE5 FE FE 0 0 N N N N N N 38.418 7.624 -7.927 FE5 ICS 6 +ICS FE6 FE6 FE FE 0 0 N N N N N N 38.247 5.097 -8.634 FE6 ICS 7 +ICS FE7 FE7 FE FE 0 0 N N N N N N 36.259 6.217 -7.399 FE7 ICS 8 +ICS CX CX C C 0 1 N N N N N N 37.113 6.680 -9.123 CX ICS 9 +ICS S1A S1A S S 0 1 N N N N N N 38.056 7.476 -12.210 S1A ICS 10 +ICS S1B S1B S S 0 1 N N N N N N 40.057 6.076 -7.757 S1B ICS 11 +ICS S2A S2A S S 0 1 N N N N N N 35.107 5.531 -11.453 S2A ICS 12 +ICS S2B S2B S S 0 1 N N N N N N 38.464 3.989 -10.496 S2B ICS 13 +ICS S3A S3A S S 0 1 N N N N N N 38.808 9.571 -9.009 S3A ICS 14 +ICS S3B S3B S S 0 1 N N N N N N 37.015 4.121 -7.066 S3B ICS 15 +ICS S4A S4A S S 0 1 N N N N N N 35.200 9.011 -10.483 S4A ICS 16 +ICS S4B S4B S S 0 1 N N N N N N 37.233 7.647 -6.007 S4B ICS 17 +ICS S5A S5A S S 0 1 N N N N N N 34.095 6.479 -7.782 S5A ICS 18 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ICS FE1 S1A single 2.306 0.020 2.306 0.020 -ICS FE1 S2A single 2.270 0.020 2.270 0.020 -ICS FE1 S4A single 2.289 0.020 2.289 0.020 -ICS FE2 CX single 2.014 0.020 2.014 0.020 -ICS FE2 S1A single 2.263 0.020 2.263 0.020 -ICS FE2 S2A single 2.246 0.020 2.246 0.020 -ICS FE2 S2B single 2.210 0.020 2.210 0.020 -ICS FE3 CX single 1.980 0.020 1.980 0.020 -ICS S2A FE3 single 2.280 0.020 2.280 0.020 -ICS FE3 S4A single 2.251 0.020 2.251 0.020 -ICS FE3 S5A single 2.220 0.020 2.220 0.020 -ICS FE4 CX single 1.990 0.020 1.990 0.020 -ICS S1A FE4 single 2.286 0.020 2.286 0.020 -ICS FE4 S3A single 2.240 0.020 2.240 0.020 -ICS S4A FE4 single 2.286 0.020 2.286 0.020 -ICS FE5 CX single 2.006 0.020 2.006 0.020 -ICS FE5 S1B single 2.270 0.020 2.270 0.020 -ICS S3A FE5 single 2.261 0.020 2.261 0.020 -ICS FE5 S4B single 2.256 0.020 2.256 0.020 -ICS FE6 CX single 2.020 0.020 2.020 0.020 -ICS S1B FE6 single 2.237 0.020 2.237 0.020 -ICS S2B FE6 single 2.178 0.020 2.178 0.020 -ICS FE6 S3B single 2.220 0.020 2.220 0.020 -ICS CX FE7 single 2.000 0.020 2.000 0.020 -ICS S3B FE7 single 2.253 0.020 2.253 0.020 -ICS FE7 S4B single 2.221 0.020 2.221 0.020 -ICS S5A FE7 single 2.213 0.020 2.213 0.020 -ICS MO1 S1B single 2.358 0.020 2.358 0.020 -ICS MO1 S3B single 2.371 0.020 2.371 0.020 -ICS MO1 S4B single 2.354 0.020 2.354 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +ICS FE1 S1A SING N N 1 2.28 0.04 2.28 0.04 +ICS FE1 S2A SING N N 2 2.28 0.04 2.28 0.04 +ICS FE1 S4A SING N N 3 2.27 0.04 2.27 0.04 +ICS FE2 CX SING N N 4 2.0 0.13 2.0 0.13 +ICS FE2 S1A SING N N 5 2.33 0.04 2.33 0.04 +ICS FE2 S2A SING N N 6 2.33 0.04 2.33 0.04 +ICS FE2 S2B SING N N 7 2.33 0.04 2.33 0.04 +ICS FE3 CX SING N N 8 2.0 0.13 2.0 0.13 +ICS FE3 S2A SING N N 9 2.33 0.04 2.33 0.04 +ICS FE3 S4A SING N N 10 2.33 0.04 2.33 0.04 +ICS FE3 S5A SING N N 11 2.33 0.04 2.33 0.04 +ICS FE4 CX SING N N 12 2.0 0.13 2.0 0.13 +ICS FE4 S1A SING N N 13 2.33 0.04 2.33 0.04 +ICS FE4 S3A SING N N 14 2.33 0.04 2.33 0.04 +ICS FE4 S4A SING N N 15 2.33 0.04 2.33 0.04 +ICS FE5 CX SING N N 16 2.0 0.13 2.0 0.13 +ICS FE5 S1B SING N N 17 2.33 0.04 2.33 0.04 +ICS FE5 S3A SING N N 18 2.33 0.04 2.33 0.04 +ICS FE5 S4B SING N N 19 2.33 0.04 2.33 0.04 +ICS FE6 CX SING N N 20 2.04 0.06 2.04 0.06 +ICS FE6 S1B SING N N 21 2.25 0.01 2.25 0.01 +ICS FE6 S2B SING N N 22 2.25 0.01 2.25 0.01 +ICS FE6 S3B SING N N 23 2.25 0.01 2.25 0.01 +ICS FE7 CX SING N N 24 2.04 0.06 2.04 0.06 +ICS FE7 S3B SING N N 25 2.25 0.01 2.25 0.01 +ICS FE7 S4B SING N N 26 2.25 0.01 2.25 0.01 +ICS FE7 S5A SING N N 27 2.25 0.01 2.25 0.01 +ICS MO1 S1B SING N N 28 2.42 0.1 2.42 0.1 +ICS MO1 S3B SING N N 29 2.42 0.1 2.42 0.1 +ICS MO1 S4B SING N N 30 2.42 0.1 2.42 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +ICS InChI InChI 1.03 InChI=1S/C.7Fe.Mo.9S +ICS InChIKey InChI 1.03 DDQFAOMIVKLFON-UHFFFAOYSA-N +ICS SMILES_CANONICAL CACTVS 3.370 S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13 +ICS SMILES CACTVS 3.370 S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13 +ICS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12 +ICS SMILES "OpenEye OEToolkits" 1.7.2 C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12 + +_pdbx_chem_comp_audit.comp_id ICS +_pdbx_chem_comp_audit.action_type 'Create component' +_pdbx_chem_comp_audit.date 2011-10-18 +_pdbx_chem_comp_audit.processing_site RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +ICS FE1 Fe 0.000 0.000 1 +ICS MO1 Mo 0.000 0.000 2 +ICS FE2 Fe 0.000 0.000 3 +ICS FE3 Fe 0.000 0.000 4 +ICS FE4 Fe 0.000 0.000 5 +ICS FE5 Fe 0.000 0.000 6 +ICS FE6 Fe 0.000 0.000 7 +ICS FE7 Fe 0.000 0.000 8 +ICS CX C 0.000 0.000 9 +ICS S1A S 0.000 0.000 10 +ICS S1B S 0.000 0.000 11 +ICS S2A S 0.000 0.000 12 +ICS S2B S 0.000 0.000 13 +ICS S3A S 0.000 0.000 14 +ICS S3B S 0.000 0.000 15 +ICS S4A S 0.000 0.000 16 +ICS S4B S 0.000 0.000 17 +ICS S5A S 0.000 0.000 18 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +ICS S1A FE1 SINGLE BEGINDASH 1 +ICS S2A FE1 SINGLE BEGINWEDGE 2 +ICS S4A FE1 SINGLE BEGINWEDGE 3 +ICS FE2 CX SINGLE NONE 4 +ICS FE2 S1A SINGLE NONE 5 +ICS FE2 S2A SINGLE NONE 6 +ICS FE2 S2B SINGLE BEGINDASH 7 +ICS FE3 CX SINGLE NONE 8 +ICS FE3 S2A SINGLE NONE 9 +ICS FE3 S4A SINGLE NONE 10 +ICS FE3 S5A SINGLE BEGINDASH 11 +ICS FE4 CX SINGLE NONE 12 +ICS FE4 S1A SINGLE NONE 13 +ICS FE4 S3A SINGLE BEGINWEDGE 14 +ICS FE4 S4A SINGLE NONE 15 +ICS FE5 CX SINGLE NONE 16 +ICS FE5 S1B SINGLE NONE 17 +ICS FE5 S3A SINGLE BEGINDASH 18 +ICS FE5 S4B SINGLE NONE 19 +ICS FE6 CX SINGLE NONE 20 +ICS FE6 S1B SINGLE NONE 21 +ICS FE6 S2B SINGLE BEGINWEDGE 22 +ICS FE6 S3B SINGLE NONE 23 +ICS FE7 CX SINGLE NONE 24 +ICS FE7 S3B SINGLE NONE 25 +ICS FE7 S4B SINGLE NONE 26 +ICS FE7 S5A SINGLE BEGINWEDGE 27 +ICS S1B MO1 SINGLE BEGINDASH 28 +ICS S3B MO1 SINGLE BEGINDASH 29 +ICS S4B MO1 SINGLE BEGINWEDGE 30 + +_pdbe_chem_comp_substructure.comp_id ICS +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S1[Fe@-]23[S@]4[Fe]5[S@@]2[Fe@-]26S[Fe@-]78[S@@]9[Mo]%10[S@]%11[Fe@-]19[C+6]3271[Fe@@-]4(S[Fe@@-]%111[S@@]%108)[S@]56' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.9S/q+6;;6*-1;;;;;;;;;;' +_pdbe_chem_comp_substructure.substructure_inchikeys HVCAJQXUWNBZAV-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +ICS FE1 S1 1 +ICS MO1 S1 1 +ICS FE2 S1 1 +ICS FE3 S1 1 +ICS FE4 S1 1 +ICS FE5 S1 1 +ICS FE6 S1 1 +ICS FE7 S1 1 +ICS CX S1 1 +ICS S1A S1 1 +ICS S1B S1 1 +ICS S2A S1 1 +ICS S2B S1 1 +ICS S3A S1 1 +ICS S3B S1 1 +ICS S4A S1 1 +ICS S4B S1 1 +ICS S5A S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id ICS +_pdbe_chem_comp_rdkit_properties.exactmw 789.199 +_pdbe_chem_comp_rdkit_properties.amw 787.469 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 18 +_pdbe_chem_comp_rdkit_properties.NumAtoms 18 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 15 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 15 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 15 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 133.860 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 5.895 +_pdbe_chem_comp_rdkit_properties.CrippenMR 71.562 +_pdbe_chem_comp_rdkit_properties.chi0v 24.142 +_pdbe_chem_comp_rdkit_properties.chi1v 50.740 +_pdbe_chem_comp_rdkit_properties.chi2v 479.281 +_pdbe_chem_comp_rdkit_properties.chi3v 479.281 +_pdbe_chem_comp_rdkit_properties.chi4v 1304.012 +_pdbe_chem_comp_rdkit_properties.chi0n 7.057 +_pdbe_chem_comp_rdkit_properties.chi1n 4.592 +_pdbe_chem_comp_rdkit_properties.chi2n 4.913 +_pdbe_chem_comp_rdkit_properties.chi3n 4.913 +_pdbe_chem_comp_rdkit_properties.chi4n 4.656 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.475 +_pdbe_chem_comp_rdkit_properties.kappa1 10.866 +_pdbe_chem_comp_rdkit_properties.kappa2 1.846 +_pdbe_chem_comp_rdkit_properties.kappa3 0.265 +_pdbe_chem_comp_rdkit_properties.Phi 1.114 + +_pdbe_chem_comp_external_mappings.comp_id ICS +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id ICS loop_ _chem_comp_angle.comp_id @@ -85,147 +295,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICS MO1 S4B FE5 72.610 3.000 -ICS MO1 S4B FE7 71.710 3.000 -ICS FE5 S4B FE7 71.990 3.000 -ICS S4B MO1 S1B 102.530 3.000 -ICS S4B MO1 S3B 102.380 3.000 -ICS S1B MO1 S3B 102.120 3.000 -ICS S4B FE5 S3A 119.490 3.000 -ICS S4B FE5 CX 100.470 3.000 -ICS S4B FE5 S1B 108.530 3.000 -ICS CX FE5 S1B 101.230 3.000 -ICS S3A FE5 CX 103.080 3.000 -ICS S3A FE5 S1B 119.970 3.000 -ICS FE5 S3A FE4 70.947 3.000 -ICS S4B FE7 S5A 117.570 3.000 -ICS S4B FE7 S3B 110.920 3.000 -ICS S4B FE7 CX 101.850 3.000 -ICS S5A FE7 S3B 117.830 3.000 -ICS S5A FE7 CX 103.870 3.000 -ICS S3B FE7 CX 101.660 3.000 -ICS FE7 S5A FE3 71.310 3.000 -ICS FE7 S3B FE6 71.250 3.000 -ICS FE7 S3B MO1 71.020 3.000 -ICS FE6 S3B MO1 71.250 3.000 -ICS S3B FE6 S2B 115.940 3.000 -ICS S3B FE6 S1B 110.860 3.000 -ICS S3B FE6 CX 105.140 3.000 -ICS S2B FE6 S1B 118.860 3.000 -ICS S2B FE6 CX 104.280 3.000 -ICS S1B FE6 CX 102.080 3.000 -ICS FE6 S2B FE2 72.070 3.000 -ICS FE6 S1B MO1 71.360 3.000 -ICS FE6 S1B FE5 71.540 3.000 -ICS MO1 S1B FE5 72.420 3.000 -ICS FE7 CX FE4 135.830 3.000 -ICS FE7 CX FE2 134.970 3.000 -ICS FE7 CX FE3 80.880 3.000 -ICS FE7 CX FE5 81.960 3.000 -ICS FE7 CX FE6 80.740 3.000 -ICS FE2 CX FE3 84.290 3.000 -ICS FE2 CX FE5 133.970 3.000 -ICS FE3 CX FE5 136.080 3.000 -ICS FE2 CX FE6 79.830 3.000 -ICS FE3 CX FE6 134.140 3.000 -ICS FE5 CX FE6 81.650 3.000 -ICS FE4 CX FE2 83.430 3.000 -ICS FE4 CX FE3 83.280 3.000 -ICS FE4 CX FE5 81.560 3.000 -ICS FE4 CX FE6 136.170 3.000 -ICS CX FE4 S1A 101.010 3.000 -ICS CX FE4 S4A 100.950 3.000 -ICS CX FE4 S3A 104.420 3.000 -ICS S1A FE4 S4A 106.820 3.000 -ICS S1A FE4 S3A 118.730 3.000 -ICS S4A FE4 S3A 121.220 3.000 -ICS FE4 S1A FE1 70.840 3.000 -ICS FE4 S1A FE2 71.410 3.000 -ICS FE1 S1A FE2 71.700 3.000 -ICS FE4 S4A FE1 70.970 3.000 -ICS FE4 S4A FE3 71.120 3.000 -ICS FE1 S4A FE3 71.950 3.000 -ICS S4A FE1 S1A 106.480 3.000 -ICS S4A FE1 S2A 104.970 3.000 -ICS S1A FE1 S2A 104.510 3.000 -ICS S4A FE3 S2A 105.570 3.000 -ICS S4A FE3 CX 102.260 3.000 -ICS S4A FE3 S5A 119.330 3.000 -ICS CX FE3 S5A 103.910 3.000 -ICS S2A FE3 CX 100.350 3.000 -ICS S2A FE3 S5A 121.610 3.000 -ICS FE3 S2A FE2 72.290 3.000 -ICS FE3 S2A FE1 71.960 3.000 -ICS FE2 S2A FE1 72.370 3.000 -ICS S2A FE2 CX 100.650 3.000 -ICS S2A FE2 S1A 106.030 3.000 -ICS S2A FE2 S2B 118.290 3.000 -ICS CX FE2 S1A 101.630 3.000 -ICS CX FE2 S2B 103.790 3.000 -ICS S1A FE2 S2B 122.640 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -ICS var_1 FE5 S4B MO1 S1B 0.000 20.000 3 -ICS var_2 FE5 S1B MO1 S4B 0.000 20.000 3 -ICS var_3 FE6 S3B MO1 S1B 0.000 20.000 3 -ICS var_4 HS4B S4B FE5 S3A 180.000 20.000 3 -ICS var_5 S4B FE5 CX FE7 -15.046 20.000 3 -ICS var_6 S4B FE5 S1B FE6 90.993 20.000 3 -ICS var_7 S4B FE5 S3A FE4 -110.122 20.000 3 -ICS var_8 MO1 S4B FE7 CX 0.000 20.000 3 -ICS var_9 FE3 S5A FE7 CX 0.000 20.000 3 -ICS var_10 FE6 S3B FE7 CX 0.000 20.000 3 -ICS var_11 FE7 S3B FE6 CX 0.000 20.000 3 -ICS var_12 FE7 CX FE6 S3B 0.000 20.000 3 -ICS var_13 FE2 S2B FE6 CX 0.000 20.000 3 -ICS var_14 MO1 S1B FE6 S3B 0.000 20.000 3 -ICS var_15 FE5 CX FE7 S4B 0.000 20.000 3 -ICS var_16 FE7 CX FE4 S4A -56.906 20.000 3 -ICS var_17 CX FE4 S3A FE5 0.575 20.000 3 -ICS var_18 CX FE4 S1A FE1 88.052 20.000 3 -ICS var_19 CX FE4 S4A FE3 -11.876 20.000 3 -ICS var_20 FE4 S4A FE1 S1A -16.915 20.000 3 -ICS var_21 S4A FE1 S1A FE4 16.945 20.000 3 -ICS var_22 S4A FE1 S2A FE3 -17.211 20.000 3 -ICS var_23 FE4 S4A FE3 S2A -93.147 20.000 3 -ICS var_24 S4A FE3 CX FE7 125.847 20.000 3 -ICS var_25 S4A FE3 S5A FE7 -113.908 20.000 3 -ICS var_26 S4A FE3 S2A FE2 94.358 20.000 3 -ICS var_27 FE3 S2A FE2 CX 11.883 20.000 3 -ICS var_28 S2A FE2 CX FE7 57.942 20.000 3 -ICS var_29 S2A FE2 S1A FE4 93.245 20.000 3 -ICS var_30 S2A FE2 S2B FE6 -111.650 20.000 3 +ICS S2A FE1 S4A 109.495 7.609 +ICS S2A FE1 S1A 109.495 7.609 +ICS S4A FE1 S1A 109.495 7.609 +ICS S2B FE2 S2A 120.001 5.0 +ICS S2B FE2 S1A 120.001 5.0 +ICS S2B FE2 CX 90.0 5.0 +ICS S2A FE2 S1A 119.999 5.0 +ICS S2A FE2 CX 90.0 5.0 +ICS S1A FE2 CX 90.0 5.0 +ICS S2A FE3 S4A 119.999 5.0 +ICS S2A FE3 S5A 120.001 5.0 +ICS S2A FE3 CX 90.0 5.0 +ICS S4A FE3 S5A 120.001 5.0 +ICS S4A FE3 CX 90.0 5.0 +ICS S5A FE3 CX 90.0 5.0 +ICS S4A FE4 CX 90.0 5.0 +ICS S4A FE4 S1A 119.999 5.0 +ICS S4A FE4 S3A 120.001 5.0 +ICS CX FE4 S1A 90.0 5.0 +ICS CX FE4 S3A 90.0 5.0 +ICS S1A FE4 S3A 120.001 5.0 +ICS CX FE5 S1B 90.0 5.0 +ICS CX FE5 S3A 90.0 5.0 +ICS CX FE5 S4B 90.0 5.0 +ICS S1B FE5 S3A 120.001 5.0 +ICS S1B FE5 S4B 119.999 5.0 +ICS S3A FE5 S4B 120.001 5.0 +ICS CX FE6 S3B 109.471 5.0 +ICS CX FE6 S1B 109.471 5.0 +ICS CX FE6 S2B 109.471 5.0 +ICS S3B FE6 S1B 109.471 5.0 +ICS S3B FE6 S2B 109.471 5.0 +ICS S1B FE6 S2B 109.471 5.0 +ICS S5A FE7 CX 109.471 5.0 +ICS S5A FE7 S4B 109.471 5.0 +ICS S5A FE7 S3B 109.471 5.0 +ICS CX FE7 S4B 109.471 5.0 +ICS CX FE7 S3B 109.471 5.0 +ICS S4B FE7 S3B 109.471 5.0 +ICS S3B MO1 S1B 90.0 5.0 +ICS S3B MO1 S4B 90.0 5.0 +ICS S1B MO1 S4B 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -ICS chir_01 CX FE2 FE3 FE4 positiv . . . . . -ICS chir_02 S1A FE1 FE2 FE4 positiv . . . . . -ICS chir_03 S1B MO1 FE5 FE6 positiv . . . . . -ICS chir_04 S2A FE1 FE2 FE3 negativ . . . . . -ICS chir_05 S3B MO1 FE6 FE7 positiv . . . . . -ICS chir_06 S4A FE1 FE3 FE4 negativ . . . . . -ICS chir_07 S4B MO1 FE5 FE7 negativ . . . . . -ICS chir_08 FE1 S4A S1A S2A both . . . . . -ICS chir_09 MO1 S4B . S1B cross4 S3B . . . . -ICS chir_10 FE6 CX . S3B cross3 S1B S2B . . . -ICS chir_11 FE7 CX . S4B cross3 S3B S5A . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ICS servalcat 0.4.62 'optimization tool' diff --git a/i/ICZ.cif b/i/ICZ.cif new file mode 100644 index 0000000000..2b55e0988d --- /dev/null +++ b/i/ICZ.cif @@ -0,0 +1,323 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ICZ ICZ icz NON-POLYMER 1 1 '.' + +data_comp_ICZ +_chem_comp.id ICZ +_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon" +_chem_comp.type NON-POLYMER +_chem_comp.formula "C Fe7 Mo S7" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2019-09-26 +_chem_comp.pdbx_modified_date 2020-06-19 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 723.321 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code ICZ +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6UG0 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +ICZ CX C1 C C 0 1 N N N N N N 33.499 124.497 117.204 CX ICZ 1 +ICZ S1A S1 S S 0 1 N N N N N N 33.851 124.677 113.945 S1A ICZ 2 +ICZ S1B S2 S S 0 1 N N N N N N 32.884 121.305 117.403 S1B ICZ 3 +ICZ S2A S3 S S 0 1 N N N N N N 32.114 127.185 115.833 S2A ICZ 4 +ICZ S2B S4 S S 0 1 N N N N N N 30.579 123.748 115.795 S2B ICZ 5 +ICZ S3B S5 S S 0 1 N N N N N N 31.236 123.906 119.466 S3B ICZ 6 +ICZ S4A S6 S S 0 1 N N N N N N 35.678 126.802 116.334 S4A ICZ 7 +ICZ S4B S7 S S 0 1 N N N N N N 34.798 123.161 119.977 S4B ICZ 8 +ICZ FE1 FE1 FE FE 0 0 N N N N N N 34.055 126.821 114.736 FE1 ICZ 9 +ICZ FE2 FE2 FE FE 0 0 N N N N N N 32.345 124.974 115.602 FE2 ICZ 10 +ICZ FE3 FE3 FE FE 0 0 N N N N N N 33.700 126.497 117.287 FE3 ICZ 11 +ICZ FE4 FE4 FE FE 0 0 N N N N N N 34.992 124.669 115.892 FE4 ICZ 12 +ICZ FE5 FE5 FE FE 0 0 N N N N N N 34.553 122.839 117.732 FE5 ICZ 13 +ICZ FE6 FE6 FE FE 0 0 N N N N N N 31.936 123.257 117.426 FE6 ICZ 14 +ICZ FE7 FE7 FE FE 0 0 N N N N N N 33.342 124.636 119.186 FE7 ICZ 15 +ICZ MO1 MO1 MO MO 0 0 N N N N N N 32.712 122.110 119.636 MO1 ICZ 16 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +ICZ CX FE2 SING N N 1 2.04 0.06 2.04 0.06 +ICZ CX FE3 SING N N 2 2.0 0.13 2.0 0.13 +ICZ CX FE4 SING N N 3 1.88 0.08 1.88 0.08 +ICZ CX FE5 SING N N 4 2.0 0.13 2.0 0.13 +ICZ CX FE6 SING N N 5 2.04 0.06 2.04 0.06 +ICZ CX FE7 SING N N 6 1.88 0.08 1.88 0.08 +ICZ S1A FE1 SING N N 7 2.28 0.04 2.28 0.04 +ICZ S1A FE2 SING N N 8 2.25 0.01 2.25 0.01 +ICZ S1A FE4 SING N N 9 2.33 0.06 2.33 0.06 +ICZ S1B FE5 SING N N 10 2.33 0.04 2.33 0.04 +ICZ S1B FE6 SING N N 11 2.25 0.01 2.25 0.01 +ICZ S1B MO1 SING N N 12 2.37 0.1 2.37 0.1 +ICZ S2A FE1 SING N N 13 2.27 0.04 2.27 0.04 +ICZ S2A FE2 SING N N 14 2.25 0.01 2.25 0.01 +ICZ S2A FE3 SING N N 15 2.33 0.04 2.33 0.04 +ICZ S2B FE2 SING N N 16 2.25 0.01 2.25 0.01 +ICZ S2B FE6 SING N N 17 2.25 0.01 2.25 0.01 +ICZ S3B FE6 SING N N 18 2.25 0.01 2.25 0.01 +ICZ S3B FE7 SING N N 19 2.33 0.06 2.33 0.06 +ICZ S3B MO1 SING N N 20 2.37 0.1 2.37 0.1 +ICZ S4A FE1 SING N N 21 2.28 0.04 2.28 0.04 +ICZ S4A FE3 SING N N 22 2.33 0.04 2.33 0.04 +ICZ S4A FE4 SING N N 23 2.33 0.06 2.33 0.06 +ICZ S4B FE5 SING N N 24 2.33 0.04 2.33 0.04 +ICZ S4B FE7 SING N N 25 2.33 0.06 2.33 0.06 +ICZ S4B MO1 SING N N 26 2.37 0.1 2.37 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +ICZ InChI InChI 1.03 InChI=1S/C.7Fe.Mo.7S +ICZ InChIKey InChI 1.03 BCCRTSRPWONJBV-UHFFFAOYSA-N +ICZ SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5 +ICZ SMILES CACTVS 3.385 S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5 +ICZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S[Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21 +ICZ SMILES "OpenEye OEToolkits" 2.0.7 C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S[Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +ICZ 'Create component' 2019-09-26 RCSB +ICZ 'Initial release' 2020-06-24 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +ICZ CX C 0.000 0.000 1 +ICZ S1A S 0.000 0.000 2 +ICZ S1B S 0.000 0.000 3 +ICZ S2A S 0.000 0.000 4 +ICZ S2B S 0.000 0.000 5 +ICZ S3B S 0.000 0.000 6 +ICZ S4A S 0.000 0.000 7 +ICZ S4B S 0.000 0.000 8 +ICZ FE1 Fe 0.000 0.000 9 +ICZ FE2 Fe 0.000 0.000 10 +ICZ FE3 Fe 0.000 0.000 11 +ICZ FE4 Fe 0.000 0.000 12 +ICZ FE5 Fe 0.000 0.000 13 +ICZ FE6 Fe 0.000 0.000 14 +ICZ FE7 Fe 0.000 0.000 15 +ICZ MO1 Mo 0.000 0.000 16 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +ICZ CX FE2 SINGLE NONE 1 +ICZ CX FE3 SINGLE NONE 2 +ICZ CX FE4 SINGLE NONE 3 +ICZ CX FE5 SINGLE NONE 4 +ICZ CX FE6 SINGLE NONE 5 +ICZ CX FE7 SINGLE NONE 6 +ICZ S1A FE1 SINGLE NONE 7 +ICZ S1A FE2 SINGLE NONE 8 +ICZ S1A FE4 SINGLE NONE 9 +ICZ S1B FE5 SINGLE NONE 10 +ICZ S1B FE6 SINGLE NONE 11 +ICZ S1B MO1 SINGLE NONE 12 +ICZ S2A FE1 SINGLE NONE 13 +ICZ S2A FE2 SINGLE NONE 14 +ICZ S2A FE3 SINGLE NONE 15 +ICZ FE2 S2B SINGLE BEGINDASH 16 +ICZ FE6 S2B SINGLE BEGINWEDGE 17 +ICZ S3B FE6 SINGLE NONE 18 +ICZ S3B FE7 SINGLE NONE 19 +ICZ S3B MO1 SINGLE NONE 20 +ICZ S4A FE1 SINGLE BEGINWEDGE 21 +ICZ S4A FE3 SINGLE NONE 22 +ICZ S4A FE4 SINGLE NONE 23 +ICZ S4B FE5 SINGLE BEGINWEDGE 24 +ICZ S4B FE7 SINGLE NONE 25 +ICZ S4B MO1 SINGLE NONE 26 + +_pdbe_chem_comp_substructure.comp_id ICZ +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S1[Fe@-]23[S]4[Fe]5[S]2[Fe-]2[S@]5[Fe-]4[C+6]2345[Fe-]2[S]3[Mo]6[S]([Fe-]4[S@@]26)[Fe@@-]135' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.7S/q+6;;6*-1;;;;;;;;' +_pdbe_chem_comp_substructure.substructure_inchikeys BGGBBPNLIPNWQO-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +ICZ CX S1 1 +ICZ S1A S1 1 +ICZ S1B S1 1 +ICZ S2A S1 1 +ICZ S2B S1 1 +ICZ S3B S1 1 +ICZ S4A S1 1 +ICZ S4B S1 1 +ICZ FE1 S1 1 +ICZ FE2 S1 1 +ICZ FE3 S1 1 +ICZ FE4 S1 1 +ICZ FE5 S1 1 +ICZ FE6 S1 1 +ICZ FE7 S1 1 +ICZ MO1 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id ICZ +_pdbe_chem_comp_rdkit_properties.exactmw 725.254 +_pdbe_chem_comp_rdkit_properties.amw 723.335 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 16 +_pdbe_chem_comp_rdkit_properties.NumAtoms 16 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 15 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 13 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 13 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 13 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 13 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 13 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 13 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 125.977 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.599 +_pdbe_chem_comp_rdkit_properties.CrippenMR 56.380 +_pdbe_chem_comp_rdkit_properties.chi0v 21.693 +_pdbe_chem_comp_rdkit_properties.chi1v 43.598 +_pdbe_chem_comp_rdkit_properties.chi2v 363.176 +_pdbe_chem_comp_rdkit_properties.chi3v 363.176 +_pdbe_chem_comp_rdkit_properties.chi4v 907.269 +_pdbe_chem_comp_rdkit_properties.chi0n 6.241 +_pdbe_chem_comp_rdkit_properties.chi1n 4.014 +_pdbe_chem_comp_rdkit_properties.chi2n 3.788 +_pdbe_chem_comp_rdkit_properties.chi3n 3.788 +_pdbe_chem_comp_rdkit_properties.chi4n 3.296 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.775 +_pdbe_chem_comp_rdkit_properties.kappa1 10.053 +_pdbe_chem_comp_rdkit_properties.kappa2 1.876 +_pdbe_chem_comp_rdkit_properties.kappa3 0.307 +_pdbe_chem_comp_rdkit_properties.Phi 1.179 + +_pdbe_chem_comp_external_mappings.comp_id ICZ +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id ICZ + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ICZ S1A FE1 S2A 109.495 7.609 +ICZ S1A FE1 S4A 109.495 7.609 +ICZ S2A FE1 S4A 109.495 7.609 +ICZ S2B FE2 S1A 109.471 5.0 +ICZ S2B FE2 S2A 109.471 5.0 +ICZ S2B FE2 CX 109.471 5.0 +ICZ S1A FE2 S2A 109.471 5.0 +ICZ S1A FE2 CX 109.471 5.0 +ICZ S2A FE2 CX 109.471 5.0 +ICZ S2A FE3 S4A 119.999 5.0 +ICZ S2A FE3 CX 90.0 5.0 +ICZ S4A FE3 CX 90.0 5.0 +ICZ S1A FE4 S4A 109.471 5.0 +ICZ S1A FE4 CX 109.471 5.0 +ICZ S4A FE4 CX 109.471 5.0 +ICZ S1B FE5 CX 90.0 5.0 +ICZ S1B FE5 S4B 119.999 5.0 +ICZ CX FE5 S4B 90.0 5.0 +ICZ S2B FE6 S1B 109.471 5.0 +ICZ S2B FE6 S3B 109.471 5.0 +ICZ S2B FE6 CX 109.471 5.0 +ICZ S1B FE6 S3B 109.471 5.0 +ICZ S1B FE6 CX 109.471 5.0 +ICZ S3B FE6 CX 109.471 5.0 +ICZ S3B FE7 CX 109.471 5.0 +ICZ S3B FE7 S4B 109.471 5.0 +ICZ CX FE7 S4B 109.471 5.0 +ICZ S1B MO1 S3B 90.0 5.0 +ICZ S1B MO1 S4B 90.0 5.0 +ICZ S3B MO1 S4B 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ICZ servalcat 0.4.62 'optimization tool' diff --git a/i/IME.cif b/i/IME.cif index aa375ead7b..e9d21c9d99 100644 --- a/i/IME.cif +++ b/i/IME.cif @@ -7,55 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IME IME 'TETRA(IMIDAZOLE)DIAQUACOPPER (II) ' NON-POLYMER 37 23 . +IME IME "TETRA(IMIDAZOLE)DIAQUACOPPER (II)" NON-POLYMER 38 22 . data_comp_IME + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IME O2 O OH1 0.000 0.000 0.000 0.000 -IME HO2 H H 0.000 0.284 -0.836 -0.201 -IME CU CU CU 2.000 -1.257 -0.007 0.819 -IME O1 O OH1 0.000 -2.513 -0.015 1.638 -IME HO1 H H 0.000 -2.805 -0.854 1.813 -IME NE6 N NR5 0.000 -1.265 -1.597 0.793 -IME CD6 C CR15 0.000 -2.341 -2.409 1.029 -IME HD24 H H 0.000 -3.349 -2.091 1.269 -IME CE5 C CR15 0.000 -0.210 -2.400 0.529 -IME HE14 H H 0.000 0.793 -2.067 0.294 -IME ND5 N NRD5 0.000 -0.602 -3.643 0.604 -IME CG4 C CR15 0.000 -1.908 -3.677 0.906 -IME HG4 H H 0.000 -2.509 -4.570 1.030 -IME NEM N NR5 0.000 -2.125 0.018 -0.512 -IME CDM C CR15 0.000 -3.400 -0.458 -0.660 -IME HD22 H H 0.000 -4.008 -0.924 0.106 -IME CEL C CR15 0.000 -1.745 0.519 -1.707 -IME HE12 H H 0.000 -0.789 0.979 -1.923 -IME NDL N NRD5 0.000 -2.721 0.358 -2.558 -IME CG2 C CR15 0.000 -3.753 -0.237 -1.940 -IME HG2 H H 0.000 -4.703 -0.494 -2.392 -IME NEW N NR5 0.000 -1.249 1.582 0.845 -IME CDW C CR15 0.000 -0.271 2.382 1.373 -IME HD23 H H 0.000 0.643 2.053 1.851 -IME CEV C CR15 0.000 -2.204 2.396 0.345 -IME HE13 H H 0.000 -3.112 2.074 -0.149 -IME NDV N NRD5 0.000 -1.850 3.634 0.556 -IME CG3 C CR15 0.000 -0.663 3.656 1.183 -IME HG3 H H 0.000 -0.117 4.542 1.482 -IME NEC N NR5 0.000 -0.388 -0.033 2.151 -IME CDC C CR15 0.000 -0.864 0.035 3.432 -IME HD21 H H 0.000 -1.902 0.116 3.732 -IME CEB C CR15 0.000 0.956 -0.133 2.229 -IME HE11 H H 0.000 1.633 -0.212 1.388 -IME NDB N NRD5 0.000 1.305 -0.118 3.486 -IME CG1 C CR15 0.000 0.205 -0.019 4.249 -IME HG1 H H 0.000 0.182 0.013 5.332 +IME CU CU CU CU 4.00 -4.763 -15.334 6.473 +IME O1 O1 O OH2 0 -4.669 -13.359 6.777 +IME O2 O2 O OH2 0 -4.688 -17.334 6.496 +IME CG1 CG1 C CR15 0 -2.129 -14.631 3.310 +IME CDC CDC C CR15 0 -2.925 -14.264 4.323 +IME NDB NDB N NRD5 0 -2.180 -15.988 3.177 +IME CEB CEB C CR15 0 -3.028 -16.412 4.138 +IME NEC NEC N NRD5 -1 -3.509 -15.379 4.866 +IME CG2 CG2 C CR15 0 -8.068 -15.863 4.015 +IME CDM CDM C CR15 0 -7.412 -16.056 5.167 +IME NDL NDL N NRD5 0 -7.433 -14.887 3.302 +IME CEL CEL C CR15 0 -6.384 -14.512 4.064 +IME NEM NEM N NRD5 -1 -6.337 -15.211 5.219 +IME CG3 CG3 C CR15 0 -7.222 -15.936 9.788 +IME CDW CDW C CR15 0 -6.248 -16.276 8.935 +IME NDV NDV N NRD5 0 -7.696 -14.701 9.450 +IME CEV CEV C CR15 0 -6.975 -14.323 8.374 +IME NEW NEW N NRD5 -1 -6.071 -15.266 8.026 +IME CG4 CG4 C CR15 0 -1.197 -15.716 8.613 +IME CD6 CD6 C CR15 0 -1.964 -15.908 7.532 +IME ND5 ND5 N NRD5 0 -1.914 -15.027 9.549 +IME CE5 CE5 C CR15 0 -3.125 -14.820 8.991 +IME NE6 NE6 N NRD5 -1 -3.195 -15.348 7.749 +IME HO1 HO1 H H 0 -5.056 -12.939 6.131 +IME H15 H15 H H 0 -3.855 -13.076 6.818 +IME HO2 HO2 H H 0 -5.474 -17.686 6.512 +IME H16 H16 H H 0 -4.265 -17.620 7.191 +IME HG1 HG1 H H 0 -1.617 -14.049 2.776 +IME HD21 HD21 H H 0 -3.064 -13.380 4.614 +IME HE11 HE11 H H 0 -3.254 -17.312 4.281 +IME HG2 HG2 H H 0 -8.843 -16.324 3.741 +IME HD22 HD22 H H 0 -7.648 -16.677 5.834 +IME HE12 HE12 H H 0 -5.765 -13.848 3.822 +IME HG3 HG3 H H 0 -7.531 -16.462 10.506 +IME HD23 HD23 H H 0 -5.760 -17.081 8.956 +IME HE13 HE13 H H 0 -7.088 -13.506 7.923 +IME HG4 HG4 H H 0 -0.307 -16.008 8.713 +IME HD24 HD24 H H 0 -1.702 -16.359 6.748 +IME HE14 HE14 H H 0 -3.831 -14.364 9.412 loop_ _chem_comp_tree.comp_id @@ -63,97 +67,143 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -IME O2 n/a CU START -IME HO2 O2 . . -IME CU O2 NEC . -IME O1 CU HO1 . -IME HO1 O1 . . -IME NE6 CU CE5 . -IME CD6 NE6 HD24 . -IME HD24 CD6 . . -IME CE5 NE6 ND5 . -IME HE14 CE5 . . -IME ND5 CE5 CG4 . -IME CG4 ND5 HG4 . -IME HG4 CG4 . . -IME NEM CU CEL . -IME CDM NEM HD22 . -IME HD22 CDM . . -IME CEL NEM NDL . -IME HE12 CEL . . -IME NDL CEL CG2 . -IME CG2 NDL HG2 . -IME HG2 CG2 . . -IME NEW CU CEV . -IME CDW NEW HD23 . -IME HD23 CDW . . -IME CEV NEW NDV . -IME HE13 CEV . . -IME NDV CEV CG3 . -IME CG3 NDV HG3 . -IME HG3 CG3 . . -IME NEC CU CEB . -IME CDC NEC HD21 . -IME HD21 CDC . . -IME CEB NEC NDB . -IME HE11 CEB . . -IME NDB CEB CG1 . -IME CG1 NDB HG1 . -IME HG1 CG1 . END -IME CG1 CDC . ADD -IME CG2 CDM . ADD -IME CG3 CDW . ADD -IME CG4 CD6 . ADD +IME O2 n/a CU START +IME HO2 O2 . . +IME CU O2 NEC . +IME O1 CU HO1 . +IME HO1 O1 . . +IME NE6 CU CE5 . +IME CD6 NE6 HD24 . +IME HD24 CD6 . . +IME CE5 NE6 ND5 . +IME HE14 CE5 . . +IME ND5 CE5 CG4 . +IME CG4 ND5 HG4 . +IME HG4 CG4 . . +IME NEM CU CEL . +IME CDM NEM HD22 . +IME HD22 CDM . . +IME CEL NEM NDL . +IME HE12 CEL . . +IME NDL CEL CG2 . +IME CG2 NDL HG2 . +IME HG2 CG2 . . +IME NEW CU CEV . +IME CDW NEW HD23 . +IME HD23 CDW . . +IME CEV NEW NDV . +IME HE13 CEV . . +IME NDV CEV CG3 . +IME CG3 NDV HG3 . +IME HG3 CG3 . . +IME NEC CU CEB . +IME CDC NEC HD21 . +IME HD21 CDC . . +IME CEB NEC NDB . +IME HE11 CEB . . +IME NDB CEB CG1 . +IME CG1 NDB HG1 . +IME HG1 CG1 . END +IME CG1 CDC . ADD +IME CG2 CDM . ADD +IME CG3 CDW . ADD +IME CG4 CD6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IME O1 O(H)2 +IME O2 O(H)2 +IME CG1 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME CDC C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME NDB N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CEB C[5a](N[5a]C[5a])2(H){2|H<1>} +IME NEC N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CG2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME CDM C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME NDL N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CEL C[5a](N[5a]C[5a])2(H){2|H<1>} +IME NEM N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CG3 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME CDW C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME NDV N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CEV C[5a](N[5a]C[5a])2(H){2|H<1>} +IME NEW N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CG4 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME CD6 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +IME ND5 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME CE5 C[5a](N[5a]C[5a])2(H){2|H<1>} +IME NE6 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +IME HO1 H(OH) +IME H15 H(OH) +IME HO2 H(OH) +IME H16 H(OH) +IME HG1 H(C[5a]C[5a]N[5a]) +IME HD21 H(C[5a]C[5a]N[5a]) +IME HE11 H(C[5a]N[5a]2) +IME HG2 H(C[5a]C[5a]N[5a]) +IME HD22 H(C[5a]C[5a]N[5a]) +IME HE12 H(C[5a]N[5a]2) +IME HG3 H(C[5a]C[5a]N[5a]) +IME HD23 H(C[5a]C[5a]N[5a]) +IME HE13 H(C[5a]N[5a]2) +IME HG4 H(C[5a]C[5a]N[5a]) +IME HD24 H(C[5a]C[5a]N[5a]) +IME HE14 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IME O1 CU single 2.109 0.020 2.109 0.020 -IME CU O2 single 2.109 0.020 2.109 0.020 -IME NEC CU single 2.075 0.020 2.075 0.020 -IME NEM CU single 2.075 0.020 2.075 0.020 -IME NEW CU single 2.075 0.020 2.075 0.020 -IME NE6 CU single 2.075 0.020 2.075 0.020 -IME HO1 O1 single 0.970 0.012 0.839 0.014 -IME HO2 O2 single 0.970 0.012 0.839 0.014 -IME CG1 CDC double 1.380 0.020 1.380 0.020 -IME CG1 NDB single 1.350 0.020 1.350 0.020 -IME HG1 CG1 single 1.082 0.013 0.975 0.010 -IME CDC NEC single 1.337 0.020 1.337 0.020 -IME HD21 CDC single 1.082 0.013 0.975 0.010 -IME NDB CEB double 1.350 0.020 1.350 0.020 -IME CEB NEC single 1.337 0.020 1.337 0.020 -IME HE11 CEB single 1.082 0.013 0.975 0.010 -IME CG2 CDM double 1.380 0.020 1.380 0.020 -IME CG2 NDL single 1.350 0.020 1.350 0.020 -IME HG2 CG2 single 1.082 0.013 0.975 0.010 -IME CDM NEM single 1.337 0.020 1.337 0.020 -IME HD22 CDM single 1.082 0.013 0.975 0.010 -IME NDL CEL double 1.350 0.020 1.350 0.020 -IME CEL NEM single 1.337 0.020 1.337 0.020 -IME HE12 CEL single 1.082 0.013 0.975 0.010 -IME CG3 CDW double 1.380 0.020 1.380 0.020 -IME CG3 NDV single 1.350 0.020 1.350 0.020 -IME HG3 CG3 single 1.082 0.013 0.975 0.010 -IME CDW NEW single 1.337 0.020 1.337 0.020 -IME HD23 CDW single 1.082 0.013 0.975 0.010 -IME NDV CEV double 1.350 0.020 1.350 0.020 -IME CEV NEW single 1.337 0.020 1.337 0.020 -IME HE13 CEV single 1.082 0.013 0.975 0.010 -IME CG4 CD6 double 1.380 0.020 1.380 0.020 -IME CG4 ND5 single 1.350 0.020 1.350 0.020 -IME HG4 CG4 single 1.082 0.013 0.975 0.010 -IME CD6 NE6 single 1.337 0.020 1.337 0.020 -IME HD24 CD6 single 1.082 0.013 0.975 0.010 -IME ND5 CE5 double 1.350 0.020 1.350 0.020 -IME CE5 NE6 single 1.337 0.020 1.337 0.020 -IME HE14 CE5 single 1.082 0.013 0.975 0.010 +IME CU O1 SING n 2.0 0.01 2.0 0.01 +IME CU O2 SING n 2.0 0.01 2.0 0.01 +IME CU NEC SING n 1.99 0.05 1.99 0.05 +IME CU NEM SING n 1.99 0.05 1.99 0.05 +IME CU NEW SING n 1.99 0.05 1.99 0.05 +IME CU NE6 SING n 1.99 0.05 1.99 0.05 +IME CG1 CDC DOUBLE y 1.345 0.0182 1.345 0.0182 +IME CG1 NDB SINGLE y 1.369 0.0200 1.369 0.0200 +IME CDC NEC SINGLE y 1.369 0.0200 1.369 0.0200 +IME NDB CEB DOUBLE y 1.348 0.0131 1.348 0.0131 +IME CEB NEC SINGLE y 1.348 0.0131 1.348 0.0131 +IME CG2 CDM DOUBLE y 1.345 0.0182 1.345 0.0182 +IME CG2 NDL SINGLE y 1.369 0.0200 1.369 0.0200 +IME CDM NEM SINGLE y 1.369 0.0200 1.369 0.0200 +IME NDL CEL DOUBLE y 1.348 0.0131 1.348 0.0131 +IME CEL NEM SINGLE y 1.348 0.0131 1.348 0.0131 +IME CG3 CDW DOUBLE y 1.345 0.0182 1.345 0.0182 +IME CG3 NDV SINGLE y 1.369 0.0200 1.369 0.0200 +IME CDW NEW SINGLE y 1.369 0.0200 1.369 0.0200 +IME NDV CEV DOUBLE y 1.348 0.0131 1.348 0.0131 +IME CEV NEW SINGLE y 1.348 0.0131 1.348 0.0131 +IME CG4 CD6 DOUBLE y 1.345 0.0182 1.345 0.0182 +IME CG4 ND5 SINGLE y 1.369 0.0200 1.369 0.0200 +IME CD6 NE6 SINGLE y 1.369 0.0200 1.369 0.0200 +IME ND5 CE5 DOUBLE y 1.348 0.0131 1.348 0.0131 +IME CE5 NE6 SINGLE y 1.348 0.0131 1.348 0.0131 +IME O1 HO1 SINGLE n 0.972 0.0180 0.863 0.0200 +IME O1 H15 SINGLE n 0.972 0.0180 0.863 0.0200 +IME O2 HO2 SINGLE n 0.972 0.0180 0.863 0.0200 +IME O2 H16 SINGLE n 0.972 0.0180 0.863 0.0200 +IME CG1 HG1 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CDC HD21 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CEB HE11 SINGLE n 1.085 0.0150 0.940 0.0200 +IME CG2 HG2 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CDM HD22 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CEL HE12 SINGLE n 1.085 0.0150 0.940 0.0200 +IME CG3 HG3 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CDW HD23 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CEV HE13 SINGLE n 1.085 0.0150 0.940 0.0200 +IME CG4 HG4 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CD6 HD24 SINGLE n 1.085 0.0150 0.942 0.0200 +IME CE5 HE14 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,75 +212,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IME HO2 O2 CU 120.000 3.000 -IME O2 CU O1 180.000 3.000 -IME O2 CU NE6 90.000 3.000 -IME O2 CU NEM 90.000 3.000 -IME O2 CU NEW 90.000 3.000 -IME O2 CU NEC 90.000 3.000 -IME O1 CU NE6 90.000 3.000 -IME O1 CU NEM 90.000 3.000 -IME NE6 CU NEM 90.000 3.000 -IME O1 CU NEW 90.000 3.000 -IME NE6 CU NEW 180.000 3.000 -IME NEM CU NEW 90.000 3.000 -IME O1 CU NEC 90.000 3.000 -IME NE6 CU NEC 90.000 3.000 -IME NEM CU NEC 180.000 3.000 -IME NEW CU NEC 90.000 3.000 -IME CU O1 HO1 120.000 3.000 -IME CU NE6 CD6 108.000 3.000 -IME CU NE6 CE5 108.000 3.000 -IME CD6 NE6 CE5 108.000 3.000 -IME NE6 CD6 HD24 126.000 3.000 -IME NE6 CD6 CG4 108.000 3.000 -IME HD24 CD6 CG4 126.000 3.000 -IME NE6 CE5 HE14 126.000 3.000 -IME NE6 CE5 ND5 108.000 3.000 -IME HE14 CE5 ND5 126.000 3.000 -IME CE5 ND5 CG4 108.000 3.000 -IME ND5 CG4 HG4 126.000 3.000 -IME ND5 CG4 CD6 108.000 3.000 -IME HG4 CG4 CD6 126.000 3.000 -IME CU NEM CDM 108.000 3.000 -IME CU NEM CEL 108.000 3.000 -IME CDM NEM CEL 108.000 3.000 -IME NEM CDM HD22 126.000 3.000 -IME NEM CDM CG2 108.000 3.000 -IME HD22 CDM CG2 126.000 3.000 -IME NEM CEL HE12 126.000 3.000 -IME NEM CEL NDL 108.000 3.000 -IME HE12 CEL NDL 126.000 3.000 -IME CEL NDL CG2 108.000 3.000 -IME NDL CG2 HG2 126.000 3.000 -IME NDL CG2 CDM 108.000 3.000 -IME HG2 CG2 CDM 126.000 3.000 -IME CU NEW CDW 108.000 3.000 -IME CU NEW CEV 108.000 3.000 -IME CDW NEW CEV 108.000 3.000 -IME NEW CDW HD23 126.000 3.000 -IME NEW CDW CG3 108.000 3.000 -IME HD23 CDW CG3 126.000 3.000 -IME NEW CEV HE13 126.000 3.000 -IME NEW CEV NDV 108.000 3.000 -IME HE13 CEV NDV 126.000 3.000 -IME CEV NDV CG3 108.000 3.000 -IME NDV CG3 HG3 126.000 3.000 -IME NDV CG3 CDW 108.000 3.000 -IME HG3 CG3 CDW 126.000 3.000 -IME CU NEC CDC 108.000 3.000 -IME CU NEC CEB 108.000 3.000 -IME CDC NEC CEB 108.000 3.000 -IME NEC CDC HD21 126.000 3.000 -IME NEC CDC CG1 108.000 3.000 -IME HD21 CDC CG1 126.000 3.000 -IME NEC CEB HE11 126.000 3.000 -IME NEC CEB NDB 108.000 3.000 -IME HE11 CEB NDB 126.000 3.000 -IME CEB NDB CG1 108.000 3.000 -IME NDB CG1 HG1 126.000 3.000 -IME NDB CG1 CDC 108.000 3.000 -IME HG1 CG1 CDC 126.000 3.000 +IME CU O1 HO1 109.47 5.0 +IME CU O1 H15 109.47 5.0 +IME CU O2 HO2 109.47 5.0 +IME CU O2 H16 109.47 5.0 +IME HO1 O1 H15 107.391 3.00 +IME HO2 O2 H16 107.391 3.00 +IME CDC CG1 NDB 110.142 3.00 +IME CDC CG1 HG1 125.351 1.50 +IME NDB CG1 HG1 124.507 2.79 +IME CG1 CDC NEC 110.142 3.00 +IME CG1 CDC HD21 125.351 1.50 +IME NEC CDC HD21 124.507 2.79 +IME CG1 NDB CEB 104.411 3.00 +IME NDB CEB NEC 110.895 1.58 +IME NDB CEB HE11 124.553 1.50 +IME NEC CEB HE11 124.553 1.50 +IME CDC NEC CEB 104.411 3.00 +IME CDM CG2 NDL 110.142 3.00 +IME CDM CG2 HG2 125.351 1.50 +IME NDL CG2 HG2 124.507 2.79 +IME CG2 CDM NEM 110.142 3.00 +IME CG2 CDM HD22 125.351 1.50 +IME NEM CDM HD22 124.507 2.79 +IME CG2 NDL CEL 104.411 3.00 +IME NDL CEL NEM 110.895 1.58 +IME NDL CEL HE12 124.553 1.50 +IME NEM CEL HE12 124.553 1.50 +IME CDM NEM CEL 104.411 3.00 +IME CDW CG3 NDV 110.142 3.00 +IME CDW CG3 HG3 125.351 1.50 +IME NDV CG3 HG3 124.507 2.79 +IME CG3 CDW NEW 110.142 3.00 +IME CG3 CDW HD23 125.351 1.50 +IME NEW CDW HD23 124.507 2.79 +IME CG3 NDV CEV 104.411 3.00 +IME NDV CEV NEW 110.895 1.58 +IME NDV CEV HE13 124.553 1.50 +IME NEW CEV HE13 124.553 1.50 +IME CDW NEW CEV 104.411 3.00 +IME CD6 CG4 ND5 110.142 3.00 +IME CD6 CG4 HG4 125.351 1.50 +IME ND5 CG4 HG4 124.507 2.79 +IME CG4 CD6 NE6 110.142 3.00 +IME CG4 CD6 HD24 125.351 1.50 +IME NE6 CD6 HD24 124.507 2.79 +IME CG4 ND5 CE5 104.411 3.00 +IME ND5 CE5 NE6 110.895 1.58 +IME ND5 CE5 HE14 124.553 1.50 +IME NE6 CE5 HE14 124.553 1.50 +IME CD6 NE6 CE5 104.411 3.00 +IME NEM CU NEC 90.099 5.842 +IME NEM CU NE6 180.0 9.611 +IME NEM CU NEW 90.099 5.842 +IME NEC CU NE6 90.099 5.842 +IME NEC CU NEW 180.0 9.611 +IME NE6 CU NEW 90.099 5.842 loop_ _chem_comp_tor.comp_id @@ -242,86 +279,108 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IME var_1 HO2 O2 CU NE6 0.000 20.000 1 -IME var_2 HO1 O1 CU NE6 0.000 20.000 1 -IME var_3 CD6 NE6 CU O2 0.000 20.000 1 -IME CONST_1 CU NE6 CD6 CG4 180.000 0.000 0 -IME CONST_2 CU NE6 CE5 ND5 180.000 0.000 0 -IME CONST_3 NE6 CE5 ND5 CG4 0.000 0.000 0 -IME CONST_4 CE5 ND5 CG4 CD6 0.000 0.000 0 -IME CONST_5 ND5 CG4 CD6 NE6 0.000 0.000 0 -IME var_4 CDM NEM CU O2 0.000 20.000 1 -IME CONST_6 CU NEM CDM CG2 180.000 0.000 0 -IME CONST_7 CU NEM CEL NDL 180.000 0.000 0 -IME CONST_8 NEM CEL NDL CG2 0.000 0.000 0 -IME CONST_9 CEL NDL CG2 CDM 0.000 0.000 0 -IME CONST_10 NDL CG2 CDM NEM 0.000 0.000 0 -IME var_5 CDW NEW CU O2 0.000 20.000 1 -IME CONST_11 CU NEW CDW CG3 180.000 0.000 0 -IME CONST_12 CU NEW CEV NDV 180.000 0.000 0 -IME CONST_13 NEW CEV NDV CG3 0.000 0.000 0 -IME CONST_14 CEV NDV CG3 CDW 0.000 0.000 0 -IME CONST_15 NDV CG3 CDW NEW 0.000 0.000 0 -IME var_6 CDC NEC CU O2 0.000 20.000 1 -IME CONST_16 CU NEC CDC CG1 180.000 0.000 0 -IME CONST_17 CU NEC CEB NDB 180.000 0.000 0 -IME CONST_18 NEC CEB NDB CG1 0.000 0.000 0 -IME CONST_19 CEB NDB CG1 CDC 0.000 0.000 0 -IME CONST_20 NDB CG1 CDC NEC 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -IME chir_01 CU O2 O1 NE6 cross4 NEM NEW NEC . . +IME const_27 NDL CEL NEM CDM 0.000 0.0 1 +IME const_31 NEW CDW CG3 NDV 0.000 0.0 1 +IME const_34 HD23 CDW CG3 HG3 0.000 0.0 1 +IME const_45 CDW CG3 NDV CEV 0.000 0.0 1 +IME const_35 CG3 CDW NEW CEV 0.000 0.0 1 +IME const_39 NEW CEV NDV CG3 0.000 0.0 1 +IME const_37 NDV CEV NEW CDW 0.000 0.0 1 +IME const_sp2_sp2_1 NE6 CD6 CG4 ND5 0.000 0.0 1 +IME const_sp2_sp2_4 HD24 CD6 CG4 HG4 0.000 0.0 1 +IME const_47 CD6 CG4 ND5 CE5 0.000 0.0 1 +IME const_sp2_sp2_5 CG4 CD6 NE6 CE5 0.000 0.0 1 +IME const_sp2_sp2_9 NE6 CE5 ND5 CG4 0.000 0.0 1 +IME const_sp2_sp2_7 ND5 CE5 NE6 CD6 0.000 0.0 1 +IME const_11 NEC CDC CG1 NDB 0.000 0.0 1 +IME const_14 HD21 CDC CG1 HG1 0.000 0.0 1 +IME const_41 CDC CG1 NDB CEB 0.000 0.0 1 +IME const_15 CG1 CDC NEC CEB 0.000 0.0 1 +IME const_19 NEC CEB NDB CG1 0.000 0.0 1 +IME const_17 NDB CEB NEC CDC 0.000 0.0 1 +IME const_21 NEM CDM CG2 NDL 0.000 0.0 1 +IME const_24 HD22 CDM CG2 HG2 0.000 0.0 1 +IME const_43 CDM CG2 NDL CEL 0.000 0.0 1 +IME const_25 CG2 CDM NEM CEL 0.000 0.0 1 +IME const_29 NEM CEL NDL CG2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IME plan-1 CG1 0.020 -IME plan-1 CDC 0.020 -IME plan-1 NDB 0.020 -IME plan-1 HG1 0.020 -IME plan-1 CEB 0.020 -IME plan-1 NEC 0.020 -IME plan-1 HD21 0.020 -IME plan-1 HE11 0.020 -IME plan-1 CU 0.020 -IME plan-2 CG2 0.020 -IME plan-2 CDM 0.020 -IME plan-2 NDL 0.020 -IME plan-2 HG2 0.020 -IME plan-2 CEL 0.020 -IME plan-2 NEM 0.020 -IME plan-2 HD22 0.020 -IME plan-2 HE12 0.020 -IME plan-2 CU 0.020 -IME plan-3 CG3 0.020 -IME plan-3 CDW 0.020 -IME plan-3 NDV 0.020 -IME plan-3 HG3 0.020 -IME plan-3 CEV 0.020 -IME plan-3 NEW 0.020 -IME plan-3 HD23 0.020 -IME plan-3 HE13 0.020 -IME plan-3 CU 0.020 -IME plan-4 CG4 0.020 -IME plan-4 CD6 0.020 -IME plan-4 ND5 0.020 -IME plan-4 HG4 0.020 -IME plan-4 CE5 0.020 -IME plan-4 NE6 0.020 -IME plan-4 HD24 0.020 -IME plan-4 HE14 0.020 -IME plan-4 CU 0.020 +IME plan-1 CDM 0.020 +IME plan-1 CEL 0.020 +IME plan-1 CG2 0.020 +IME plan-1 HD22 0.020 +IME plan-1 HE12 0.020 +IME plan-1 HG2 0.020 +IME plan-1 NDL 0.020 +IME plan-1 NEM 0.020 +IME plan-2 CDW 0.020 +IME plan-2 CEV 0.020 +IME plan-2 CG3 0.020 +IME plan-2 HD23 0.020 +IME plan-2 HE13 0.020 +IME plan-2 HG3 0.020 +IME plan-2 NDV 0.020 +IME plan-2 NEW 0.020 +IME plan-3 CD6 0.020 +IME plan-3 CE5 0.020 +IME plan-3 CG4 0.020 +IME plan-3 HD24 0.020 +IME plan-3 HE14 0.020 +IME plan-3 HG4 0.020 +IME plan-3 ND5 0.020 +IME plan-3 NE6 0.020 +IME plan-4 CDC 0.020 +IME plan-4 CEB 0.020 +IME plan-4 CG1 0.020 +IME plan-4 HD21 0.020 +IME plan-4 HE11 0.020 +IME plan-4 HG1 0.020 +IME plan-4 NDB 0.020 +IME plan-4 NEC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IME ring-1 CG2 YES +IME ring-1 CDM YES +IME ring-1 NDL YES +IME ring-1 CEL YES +IME ring-1 NEM YES +IME ring-2 CG3 YES +IME ring-2 CDW YES +IME ring-2 NDV YES +IME ring-2 CEV YES +IME ring-2 NEW YES +IME ring-3 CG4 YES +IME ring-3 CD6 YES +IME ring-3 ND5 YES +IME ring-3 CE5 YES +IME ring-3 NE6 YES +IME ring-4 CG1 YES +IME ring-4 CDC YES +IME ring-4 NDB YES +IME ring-4 CEB YES +IME ring-4 NEC YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IME acedrg 289 "dictionary generator" +IME acedrg_database 12 "data source" +IME rdkit 2019.09.1 "Chemoinformatics tool" +IME servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +IME servalcat 0.4.62 'optimization tool' diff --git a/i/IRI.cif b/i/IRI.cif index 517433dded..010a2aa27b 100644 --- a/i/IRI.cif +++ b/i/IRI.cif @@ -7,43 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IRI IRI 'IRIDIUM HEXAMMINE ION ' NON-POLYMER 25 7 . +IRI IRI "IRIDIUM HEXAMMINE ION" NON-POLYMER 24 6 . data_comp_IRI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IRI N6 N NT3 0.000 0.000 0.000 0.000 -IRI HN61 H H 0.000 0.041 -0.345 0.959 -IRI HN62 H H 0.000 0.811 0.479 -0.393 -IRI HN63 H H 0.000 -0.825 0.529 0.201 -IRI IR IR IR 3.000 -0.040 -1.473 -1.694 -IRI N5 N NT3 0.000 -0.066 -2.924 -3.428 -IRI HN53 H H 0.000 -0.894 -3.064 -3.969 -IRI HN52 H H 0.000 0.268 -3.650 -2.794 -IRI HN51 H H 0.000 0.446 -2.713 -4.284 -IRI N2 N NT3 0.000 1.345 -2.819 -0.561 -IRI HN23 H H 0.000 1.253 -2.899 0.432 -IRI HN22 H H 0.000 2.156 -2.340 -0.954 -IRI HN21 H H 0.000 1.259 -3.830 -0.661 -IRI N3 N NT3 0.000 1.701 -0.377 -2.652 -IRI HN33 H H 0.000 2.223 -1.230 -2.646 -IRI HN32 H H 0.000 2.511 0.102 -3.045 -IRI HN31 H H 0.000 1.154 0.483 -2.695 -IRI N4 N NT3 0.000 -1.438 -0.106 -2.836 -IRI HN43 H H 0.000 -2.141 -0.487 -3.436 -IRI HN42 H H 0.000 -0.627 0.374 -3.229 -IRI HN41 H H 0.000 -2.158 0.422 -2.343 -IRI N1 N NT3 0.000 -1.833 -2.532 -0.825 -IRI HN13 H H 0.000 -1.917 -3.523 -0.926 -IRI HN12 H H 0.000 -2.464 -1.919 -1.341 -IRI HN11 H H 0.000 -1.928 -2.617 0.187 +IRI IR IR IR IR 0.00 20.829 -2.465 2.369 +IRI N1 N1 N N33 0 18.868 -2.689 2.559 +IRI N2 N2 N N33 0 21.173 -4.076 3.472 +IRI N3 N3 N N33 0 22.781 -2.395 2.043 +IRI N4 N4 N N33 0 20.656 -0.808 1.296 +IRI N5 N5 N N33 0 20.641 -3.499 0.690 +IRI N6 N6 N N33 0 20.932 -1.268 3.947 +IRI HN11 HN11 H H 0 18.427 -2.249 1.913 +IRI HN12 HN12 H H 0 18.577 -2.383 3.351 +IRI HN13 HN13 H H 0 18.643 -3.557 2.500 +IRI HN21 HN21 H H 0 20.420 -4.367 3.864 +IRI HN22 HN22 H H 0 21.770 -3.901 4.120 +IRI HN23 HN23 H H 0 21.503 -4.748 2.976 +IRI HN31 HN31 H H 0 22.963 -1.915 1.306 +IRI HN32 HN32 H H 0 23.109 -3.222 1.921 +IRI HN33 HN33 H H 0 23.221 -2.023 2.731 +IRI HN41 HN41 H H 0 19.851 -0.426 1.405 +IRI HN42 HN42 H H 0 20.766 -0.978 0.421 +IRI HN43 HN43 H H 0 21.280 -0.210 1.541 +IRI HN51 HN51 H H 0 19.908 -3.235 0.242 +IRI HN52 HN52 H H 0 20.566 -4.380 0.844 +IRI HN53 HN53 H H 0 21.351 -3.370 0.156 +IRI HN61 HN61 H H 0 20.186 -0.775 4.022 +IRI HN62 HN62 H H 0 21.625 -0.702 3.879 +IRI HN63 HN63 H H 0 21.029 -1.733 4.709 loop_ _chem_comp_tree.comp_id @@ -51,65 +53,95 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -IRI N6 n/a IR START -IRI HN61 N6 . . -IRI HN62 N6 . . -IRI HN63 N6 . . -IRI IR N6 N1 . -IRI N5 IR HN51 . -IRI HN53 N5 . . -IRI HN52 N5 . . -IRI HN51 N5 . . -IRI N2 IR HN21 . -IRI HN23 N2 . . -IRI HN22 N2 . . -IRI HN21 N2 . . -IRI N3 IR HN31 . -IRI HN33 N3 . . -IRI HN32 N3 . . -IRI HN31 N3 . . -IRI N4 IR HN41 . -IRI HN43 N4 . . -IRI HN42 N4 . . -IRI HN41 N4 . . -IRI N1 IR HN11 . -IRI HN13 N1 . . -IRI HN12 N1 . . -IRI HN11 N1 . END +IRI N6 n/a IR START +IRI HN61 N6 . . +IRI HN62 N6 . . +IRI HN63 N6 . . +IRI IR N6 N1 . +IRI N5 IR HN51 . +IRI HN53 N5 . . +IRI HN52 N5 . . +IRI HN51 N5 . . +IRI N2 IR HN21 . +IRI HN23 N2 . . +IRI HN22 N2 . . +IRI HN21 N2 . . +IRI N3 IR HN31 . +IRI HN33 N3 . . +IRI HN32 N3 . . +IRI HN31 N3 . . +IRI N4 IR HN41 . +IRI HN43 N4 . . +IRI HN42 N4 . . +IRI HN41 N4 . . +IRI N1 IR HN11 . +IRI HN13 N1 . . +IRI HN12 N1 . . +IRI HN11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IRI N1 N(H)3 +IRI N2 N(H)3 +IRI N3 N(H)3 +IRI N4 N(H)3 +IRI N5 N(H)3 +IRI N6 N(H)3 +IRI HN11 H(NHH) +IRI HN12 H(NHH) +IRI HN13 H(NHH) +IRI HN21 H(NHH) +IRI HN22 H(NHH) +IRI HN23 H(NHH) +IRI HN31 H(NHH) +IRI HN32 H(NHH) +IRI HN33 H(NHH) +IRI HN41 H(NHH) +IRI HN42 H(NHH) +IRI HN43 H(NHH) +IRI HN51 H(NHH) +IRI HN52 H(NHH) +IRI HN53 H(NHH) +IRI HN61 H(NHH) +IRI HN62 H(NHH) +IRI HN63 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IRI N1 IR single 2.035 0.020 2.035 0.020 -IRI N2 IR single 2.035 0.020 2.035 0.020 -IRI N3 IR single 2.035 0.020 2.035 0.020 -IRI N4 IR single 2.035 0.020 2.035 0.020 -IRI N5 IR single 2.035 0.020 2.035 0.020 -IRI IR N6 single 2.035 0.020 2.035 0.020 -IRI HN11 N1 single 1.036 0.016 0.914 0.007 -IRI HN12 N1 single 1.036 0.016 0.914 0.007 -IRI HN13 N1 single 1.036 0.016 0.914 0.007 -IRI HN21 N2 single 1.036 0.016 0.914 0.007 -IRI HN22 N2 single 1.036 0.016 0.914 0.007 -IRI HN23 N2 single 1.036 0.016 0.914 0.007 -IRI HN31 N3 single 1.036 0.016 0.914 0.007 -IRI HN32 N3 single 1.036 0.016 0.914 0.007 -IRI HN33 N3 single 1.036 0.016 0.914 0.007 -IRI HN41 N4 single 1.036 0.016 0.914 0.007 -IRI HN42 N4 single 1.036 0.016 0.914 0.007 -IRI HN43 N4 single 1.036 0.016 0.914 0.007 -IRI HN51 N5 single 1.036 0.016 0.914 0.007 -IRI HN52 N5 single 1.036 0.016 0.914 0.007 -IRI HN53 N5 single 1.036 0.016 0.914 0.007 -IRI HN61 N6 single 1.036 0.016 0.914 0.007 -IRI HN62 N6 single 1.036 0.016 0.914 0.007 -IRI HN63 N6 single 1.036 0.016 0.914 0.007 +IRI IR N1 SING n 1.98 0.02 1.98 0.02 +IRI IR N2 SING n 1.98 0.02 1.98 0.02 +IRI IR N3 SING n 1.98 0.02 1.98 0.02 +IRI IR N4 SING n 1.98 0.02 1.98 0.02 +IRI IR N5 SING n 1.98 0.02 1.98 0.02 +IRI IR N6 SING n 1.98 0.02 1.98 0.02 +IRI N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N2 HN23 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N5 HN53 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 +IRI N6 HN63 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,86 +150,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IRI HN61 N6 HN62 109.470 3.000 -IRI HN61 N6 HN63 109.470 3.000 -IRI HN62 N6 HN63 109.470 3.000 -IRI HN61 N6 IR 109.500 3.000 -IRI HN62 N6 IR 109.500 3.000 -IRI HN63 N6 IR 109.500 3.000 -IRI N6 IR N5 180.000 3.000 -IRI N6 IR N2 90.000 3.000 -IRI N6 IR N3 90.000 3.000 -IRI N6 IR N4 90.000 3.000 -IRI N6 IR N1 90.000 3.000 -IRI N5 IR N2 90.000 3.000 -IRI N5 IR N3 90.000 3.000 -IRI N2 IR N3 90.000 3.000 -IRI N5 IR N4 90.000 3.000 -IRI N2 IR N4 180.000 3.000 -IRI N3 IR N4 90.000 3.000 -IRI N5 IR N1 90.000 3.000 -IRI N2 IR N1 90.000 3.000 -IRI N3 IR N1 180.000 3.000 -IRI N4 IR N1 90.000 3.000 -IRI IR N5 HN53 109.500 3.000 -IRI IR N5 HN52 109.500 3.000 -IRI IR N5 HN51 109.500 3.000 -IRI HN53 N5 HN52 109.470 3.000 -IRI HN53 N5 HN51 109.470 3.000 -IRI HN52 N5 HN51 109.470 3.000 -IRI IR N2 HN23 109.500 3.000 -IRI IR N2 HN22 109.500 3.000 -IRI IR N2 HN21 109.500 3.000 -IRI HN23 N2 HN22 109.470 3.000 -IRI HN23 N2 HN21 109.470 3.000 -IRI HN22 N2 HN21 109.470 3.000 -IRI IR N3 HN33 109.500 3.000 -IRI IR N3 HN32 109.500 3.000 -IRI IR N3 HN31 109.500 3.000 -IRI HN33 N3 HN32 109.470 3.000 -IRI HN33 N3 HN31 109.470 3.000 -IRI HN32 N3 HN31 109.470 3.000 -IRI IR N4 HN43 109.500 3.000 -IRI IR N4 HN42 109.500 3.000 -IRI IR N4 HN41 109.500 3.000 -IRI HN43 N4 HN42 109.470 3.000 -IRI HN43 N4 HN41 109.470 3.000 -IRI HN42 N4 HN41 109.470 3.000 -IRI IR N1 HN13 109.500 3.000 -IRI IR N1 HN12 109.500 3.000 -IRI IR N1 HN11 109.500 3.000 -IRI HN13 N1 HN12 109.470 3.000 -IRI HN13 N1 HN11 109.470 3.000 -IRI HN12 N1 HN11 109.470 3.000 +IRI IR N1 HN11 109.47 5.0 +IRI IR N1 HN12 109.47 5.0 +IRI IR N1 HN13 109.47 5.0 +IRI IR N2 HN21 109.47 5.0 +IRI IR N2 HN22 109.47 5.0 +IRI IR N2 HN23 109.47 5.0 +IRI IR N3 HN31 109.47 5.0 +IRI IR N3 HN32 109.47 5.0 +IRI IR N3 HN33 109.47 5.0 +IRI IR N4 HN41 109.47 5.0 +IRI IR N4 HN42 109.47 5.0 +IRI IR N4 HN43 109.47 5.0 +IRI IR N5 HN51 109.47 5.0 +IRI IR N5 HN52 109.47 5.0 +IRI IR N5 HN53 109.47 5.0 +IRI IR N6 HN61 109.47 5.0 +IRI IR N6 HN62 109.47 5.0 +IRI IR N6 HN63 109.47 5.0 +IRI HN11 N1 HN12 107.512 3.00 +IRI HN11 N1 HN13 107.512 3.00 +IRI HN12 N1 HN13 107.512 3.00 +IRI HN21 N2 HN22 107.512 3.00 +IRI HN21 N2 HN23 107.512 3.00 +IRI HN22 N2 HN23 107.512 3.00 +IRI HN31 N3 HN32 107.512 3.00 +IRI HN31 N3 HN33 107.512 3.00 +IRI HN32 N3 HN33 107.512 3.00 +IRI HN41 N4 HN42 107.512 3.00 +IRI HN41 N4 HN43 107.512 3.00 +IRI HN42 N4 HN43 107.512 3.00 +IRI HN51 N5 HN52 107.512 3.00 +IRI HN51 N5 HN53 107.512 3.00 +IRI HN52 N5 HN53 107.512 3.00 +IRI HN61 N6 HN62 107.512 3.00 +IRI HN61 N6 HN63 107.512 3.00 +IRI HN62 N6 HN63 107.512 3.00 +IRI N3 IR N5 90.28 6.938 +IRI N3 IR N1 175.974 11.034 +IRI N3 IR N4 90.28 6.938 +IRI N3 IR N6 90.28 6.938 +IRI N3 IR N2 90.28 6.938 +IRI N5 IR N1 90.28 6.938 +IRI N5 IR N4 90.28 6.938 +IRI N5 IR N6 175.974 11.034 +IRI N5 IR N2 90.28 6.938 +IRI N1 IR N4 90.28 6.938 +IRI N1 IR N6 90.28 6.938 +IRI N1 IR N2 90.28 6.938 +IRI N4 IR N6 90.28 6.938 +IRI N4 IR N2 175.974 11.034 +IRI N6 IR N2 90.28 6.938 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -IRI var_1 HN61 N6 IR N3 0.000 20.000 1 -IRI var_2 HN53 N5 IR N3 0.000 20.000 1 -IRI var_3 HN23 N2 IR N6 0.000 20.000 1 -IRI var_4 HN33 N3 IR N6 0.000 20.000 1 -IRI var_5 HN43 N4 IR N6 0.000 20.000 1 -IRI var_6 HN13 N1 IR N6 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IRI acedrg 287 "dictionary generator" +IRI acedrg_database 12 "data source" +IRI rdkit 2019.09.1 "Chemoinformatics tool" +IRI servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -IRI chir_01 IR N6 N5 N3 cross4 N4 N1 N2 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +IRI servalcat 0.4.62 'optimization tool' diff --git a/i/IRQ.cif b/i/IRQ.cif new file mode 100644 index 0000000000..51727232b3 --- /dev/null +++ b/i/IRQ.cif @@ -0,0 +1,649 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IRQ IRQ . NON-POLYMER 73 48 . + +data_comp_IRQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IRQ IR1 IR1 IR IR 2.00 -0.984 6.216 1.641 +IRQ C01 C01 C CR16 0 -1.285 3.954 -0.522 +IRQ C02 C02 C CR6 0 -1.099 3.431 -1.790 +IRQ C03 C03 C CR16 0 -1.082 4.344 -2.836 +IRQ C04 C04 C CR16 0 -1.237 5.694 -2.589 +IRQ C05 C05 C CR6 0 -1.429 6.124 -1.278 +IRQ C06 C06 C CR6 0 -1.609 7.559 -0.914 +IRQ C07 C07 C CR16 0 -2.246 8.475 -1.750 +IRQ C08 C08 C CR16 0 -2.383 9.784 -1.339 +IRQ C09 C09 C CR16 0 -1.910 10.152 -0.107 +IRQ C10 C10 C CR16 0 -1.307 9.196 0.675 +IRQ C11 C11 C CR16 0 -4.028 6.564 1.461 +IRQ C12 C12 C CR16 0 -5.138 5.837 1.102 +IRQ C13 C13 C CR16 0 -5.179 4.505 1.429 +IRQ C14 C14 C CR16 0 -4.108 3.942 2.094 +IRQ C15 C15 C CR6 0 -3.024 4.740 2.448 +IRQ C16 C16 C CR6 0 -1.827 4.201 3.156 +IRQ C17 C17 C CR6 0 -1.948 3.433 4.308 +IRQ C18 C18 C CR16 0 -0.836 2.941 4.959 +IRQ C19 C19 C CR6 0 0.406 3.235 4.454 +IRQ C20 C20 C CR16 0 0.542 3.997 3.318 +IRQ C21 C21 C CR6 -1 -0.572 4.515 2.663 +IRQ C22 C22 C CR16 0 1.776 6.240 0.274 +IRQ C23 C23 C CR16 0 2.787 7.111 -0.060 +IRQ C24 C24 C CR16 0 3.077 8.137 0.805 +IRQ C25 C25 C CR16 0 2.345 8.265 1.967 +IRQ C26 C26 C CR6 0 1.349 7.337 2.256 +IRQ C27 C27 C CR6 0 0.511 7.414 3.486 +IRQ C28 C28 C CR6 0 1.080 7.561 4.746 +IRQ C29 C29 C CR16 0 0.298 7.627 5.880 +IRQ C30 C30 C CR6 0 -1.064 7.529 5.746 +IRQ C31 C31 C CR16 0 -1.641 7.377 4.507 +IRQ C32 C32 C CR6 -1 -0.862 7.290 3.357 +IRQ C33 C33 C CH2 0 -0.931 1.947 -2.027 +IRQ C34 C34 C CR5 0 0.779 1.366 -3.807 +IRQ C35 C35 C CH2 0 2.268 1.519 -3.907 +IRQ C36 C36 C CH2 0 2.756 1.588 -2.475 +IRQ C37 C37 C CR5 0 1.520 1.460 -1.634 +IRQ F01 F01 F F 0 -1.850 7.590 6.854 +IRQ F02 F02 F F 0 2.425 7.658 4.903 +IRQ F03 F03 F F 0 1.513 2.759 5.085 +IRQ F04 F04 F F 0 -3.165 3.132 4.827 +IRQ N01 N01 N NR5 0 0.424 1.591 -2.480 +IRQ N02 N02 N NRD6 0 -1.435 5.254 -0.251 +IRQ N03 N03 N NRD6 0 -1.160 7.913 0.306 +IRQ N04 N04 N NRD6 0 -2.975 6.043 2.106 +IRQ N05 N05 N NRD6 0 1.051 6.341 1.398 +IRQ O01 O01 O O 0 -0.000 1.078 -4.722 +IRQ O02 O02 O O 0 1.463 1.263 -0.416 +IRQ H1 H1 H H 0 -1.303 3.349 0.203 +IRQ H2 H2 H H 0 -0.958 4.042 -3.722 +IRQ H3 H3 H H 0 -1.227 6.311 -3.303 +IRQ H4 H4 H H 0 -2.566 8.209 -2.597 +IRQ H5 H5 H H 0 -2.802 10.416 -1.899 +IRQ H6 H6 H H 0 -1.995 11.041 0.198 +IRQ H7 H7 H H 0 -0.980 9.453 1.521 +IRQ H8 H8 H H 0 -3.999 7.481 1.236 +IRQ H9 H9 H H 0 -5.854 6.244 0.643 +IRQ H10 H10 H H 0 -5.926 3.978 1.198 +IRQ H11 H11 H H 0 -4.122 3.030 2.334 +IRQ H12 H12 H H 0 -0.927 2.424 5.723 +IRQ H13 H13 H H 0 1.409 4.183 3.000 +IRQ H14 H14 H H 0 1.576 5.534 -0.319 +IRQ H15 H15 H H 0 3.268 7.005 -0.864 +IRQ H16 H16 H H 0 3.763 8.751 0.604 +IRQ H17 H17 H H 0 2.535 8.960 2.576 +IRQ H18 H18 H H 0 0.686 7.733 6.716 +IRQ H19 H19 H H 0 -2.579 7.310 4.452 +IRQ H20 H20 H H 0 -1.125 1.462 -1.199 +IRQ H21 H21 H H 0 -1.581 1.660 -2.700 +IRQ H22 H22 H H 0 2.498 2.331 -4.391 +IRQ H23 H23 H H 0 2.660 0.758 -4.369 +IRQ H24 H24 H H 0 3.202 2.436 -2.301 +IRQ H25 H25 H H 0 3.376 0.863 -2.284 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IRQ C01 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C02 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]HH){1|C<3>,1|H<1>} +IRQ C03 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +IRQ C04 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +IRQ C05 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +IRQ C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +IRQ C07 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +IRQ C08 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +IRQ C09 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +IRQ C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +IRQ C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +IRQ C14 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +IRQ C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +IRQ C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +IRQ C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +IRQ C18 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +IRQ C19 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +IRQ C20 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +IRQ C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +IRQ C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +IRQ C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +IRQ C26 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +IRQ C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +IRQ C28 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +IRQ C29 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +IRQ C30 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +IRQ C31 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +IRQ C32 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +IRQ C33 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +IRQ C34 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +IRQ C35 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +IRQ C36 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +IRQ C37 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +IRQ F01 F(C[6a]C[6a]2) +IRQ F02 F(C[6a]C[6a]2) +IRQ F03 F(C[6a]C[6a]2) +IRQ F04 F(C[6a]C[6a]2) +IRQ N01 N[5](C[5]C[5]O)2(CC[6a]HH){4|H<1>} +IRQ N02 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +IRQ N03 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +IRQ N04 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +IRQ N05 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +IRQ O01 O(C[5]C[5]N[5]) +IRQ O02 O(C[5]C[5]N[5]) +IRQ H1 H(C[6a]C[6a]N[6a]) +IRQ H2 H(C[6a]C[6a]2) +IRQ H3 H(C[6a]C[6a]2) +IRQ H4 H(C[6a]C[6a]2) +IRQ H5 H(C[6a]C[6a]2) +IRQ H6 H(C[6a]C[6a]2) +IRQ H7 H(C[6a]C[6a]N[6a]) +IRQ H8 H(C[6a]C[6a]N[6a]) +IRQ H9 H(C[6a]C[6a]2) +IRQ H10 H(C[6a]C[6a]2) +IRQ H11 H(C[6a]C[6a]2) +IRQ H12 H(C[6a]C[6a]2) +IRQ H13 H(C[6a]C[6a]2) +IRQ H14 H(C[6a]C[6a]N[6a]) +IRQ H15 H(C[6a]C[6a]2) +IRQ H16 H(C[6a]C[6a]2) +IRQ H17 H(C[6a]C[6a]2) +IRQ H18 H(C[6a]C[6a]2) +IRQ H19 H(C[6a]C[6a]2) +IRQ H20 H(CC[6a]N[5]H) +IRQ H21 H(CC[6a]N[5]H) +IRQ H22 H(C[5]C[5]2H) +IRQ H23 H(C[5]C[5]2H) +IRQ H24 H(C[5]C[5]2H) +IRQ H25 H(C[5]C[5]2H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IRQ N02 IR1 SING n 2.15 0.03 2.15 0.03 +IRQ N03 IR1 SING n 2.15 0.03 2.15 0.03 +IRQ N05 IR1 SING n 2.04 0.03 2.04 0.03 +IRQ IR1 N04 SING n 2.04 0.03 2.04 0.03 +IRQ IR1 C21 SING n 2.01 0.02 2.01 0.02 +IRQ IR1 C32 SING n 2.01 0.02 2.01 0.02 +IRQ C34 O01 DOUBLE n 1.232 0.0175 1.232 0.0175 +IRQ C34 C35 SINGLE n 1.500 0.0100 1.500 0.0100 +IRQ C35 C36 SINGLE n 1.514 0.0100 1.514 0.0100 +IRQ C34 N01 SINGLE n 1.389 0.0100 1.389 0.0100 +IRQ C03 C04 DOUBLE y 1.382 0.0100 1.382 0.0100 +IRQ C02 C03 SINGLE y 1.392 0.0159 1.392 0.0159 +IRQ C04 C05 SINGLE y 1.389 0.0100 1.389 0.0100 +IRQ C36 C37 SINGLE n 1.500 0.0100 1.500 0.0100 +IRQ C33 N01 SINGLE n 1.469 0.0100 1.469 0.0100 +IRQ C37 N01 SINGLE n 1.389 0.0100 1.389 0.0100 +IRQ C02 C33 SINGLE n 1.510 0.0100 1.510 0.0100 +IRQ C07 C08 DOUBLE y 1.379 0.0146 1.379 0.0146 +IRQ C06 C07 SINGLE y 1.384 0.0155 1.384 0.0155 +IRQ C01 C02 DOUBLE y 1.383 0.0100 1.383 0.0100 +IRQ C37 O02 DOUBLE n 1.232 0.0175 1.232 0.0175 +IRQ C08 C09 SINGLE y 1.373 0.0140 1.373 0.0140 +IRQ C05 C06 SINGLE n 1.483 0.0121 1.483 0.0121 +IRQ C05 N02 DOUBLE y 1.345 0.0100 1.345 0.0100 +IRQ C06 N03 DOUBLE y 1.344 0.0153 1.344 0.0153 +IRQ C01 N02 SINGLE y 1.335 0.0100 1.335 0.0100 +IRQ C09 C10 DOUBLE y 1.376 0.0147 1.376 0.0147 +IRQ C10 N03 SINGLE y 1.341 0.0174 1.341 0.0174 +IRQ C22 C23 DOUBLE y 1.376 0.0147 1.376 0.0147 +IRQ C23 C24 SINGLE y 1.373 0.0140 1.373 0.0140 +IRQ C22 N05 SINGLE y 1.341 0.0161 1.341 0.0161 +IRQ C24 C25 DOUBLE y 1.380 0.0125 1.380 0.0125 +IRQ C26 N05 DOUBLE y 1.348 0.0131 1.348 0.0131 +IRQ C11 N04 DOUBLE y 1.341 0.0161 1.341 0.0161 +IRQ C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +IRQ C15 N04 SINGLE y 1.348 0.0131 1.348 0.0131 +IRQ C12 C13 DOUBLE y 1.373 0.0140 1.373 0.0140 +IRQ C25 C26 SINGLE y 1.389 0.0116 1.389 0.0116 +IRQ C26 C27 SINGLE n 1.488 0.0100 1.488 0.0100 +IRQ C20 C21 DOUBLE y 1.391 0.0200 1.391 0.0200 +IRQ C16 C21 SINGLE y 1.391 0.0200 1.391 0.0200 +IRQ C19 C20 SINGLE y 1.376 0.0108 1.376 0.0108 +IRQ C15 C16 SINGLE n 1.488 0.0100 1.488 0.0100 +IRQ C14 C15 DOUBLE y 1.389 0.0116 1.389 0.0116 +IRQ C13 C14 SINGLE y 1.380 0.0125 1.380 0.0125 +IRQ C27 C32 SINGLE y 1.391 0.0200 1.391 0.0200 +IRQ C31 C32 DOUBLE y 1.391 0.0200 1.391 0.0200 +IRQ C16 C17 DOUBLE y 1.386 0.0104 1.386 0.0104 +IRQ C27 C28 DOUBLE y 1.386 0.0104 1.386 0.0104 +IRQ C19 F03 SINGLE n 1.360 0.0122 1.360 0.0122 +IRQ C18 C19 DOUBLE y 1.372 0.0100 1.372 0.0100 +IRQ C17 C18 SINGLE y 1.378 0.0100 1.378 0.0100 +IRQ C17 F04 SINGLE n 1.356 0.0143 1.356 0.0143 +IRQ C30 C31 SINGLE y 1.376 0.0108 1.376 0.0108 +IRQ C28 F02 SINGLE n 1.356 0.0143 1.356 0.0143 +IRQ C28 C29 SINGLE y 1.378 0.0100 1.378 0.0100 +IRQ C29 C30 DOUBLE y 1.372 0.0100 1.372 0.0100 +IRQ C30 F01 SINGLE n 1.360 0.0122 1.360 0.0122 +IRQ C01 H1 SINGLE n 1.085 0.0150 0.947 0.0200 +IRQ C03 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +IRQ C04 H3 SINGLE n 1.085 0.0150 0.944 0.0130 +IRQ C07 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +IRQ C08 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +IRQ C09 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +IRQ C10 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +IRQ C11 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +IRQ C12 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +IRQ C13 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +IRQ C14 H11 SINGLE n 1.085 0.0150 0.943 0.0188 +IRQ C18 H12 SINGLE n 1.085 0.0150 0.927 0.0200 +IRQ C20 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +IRQ C22 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +IRQ C23 H15 SINGLE n 1.085 0.0150 0.943 0.0187 +IRQ C24 H16 SINGLE n 1.085 0.0150 0.943 0.0195 +IRQ C25 H17 SINGLE n 1.085 0.0150 0.943 0.0188 +IRQ C29 H18 SINGLE n 1.085 0.0150 0.927 0.0200 +IRQ C31 H19 SINGLE n 1.085 0.0150 0.943 0.0200 +IRQ C33 H20 SINGLE n 1.092 0.0100 0.979 0.0119 +IRQ C33 H21 SINGLE n 1.092 0.0100 0.979 0.0119 +IRQ C35 H22 SINGLE n 1.092 0.0100 0.973 0.0180 +IRQ C35 H23 SINGLE n 1.092 0.0100 0.973 0.0180 +IRQ C36 H24 SINGLE n 1.092 0.0100 0.973 0.0180 +IRQ C36 H25 SINGLE n 1.092 0.0100 0.973 0.0180 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IRQ C02 C01 N02 124.292 1.50 +IRQ C02 C01 H1 117.915 1.50 +IRQ N02 C01 H1 117.792 1.50 +IRQ C03 C02 C33 121.845 1.50 +IRQ C03 C02 C01 116.647 1.50 +IRQ C33 C02 C01 121.508 1.56 +IRQ C04 C03 C02 120.542 1.50 +IRQ C04 C03 H2 119.594 1.50 +IRQ C02 C03 H2 119.865 1.50 +IRQ C03 C04 C05 119.004 1.50 +IRQ C03 C04 H3 120.511 1.50 +IRQ C05 C04 H3 120.485 1.50 +IRQ C04 C05 C06 121.498 1.50 +IRQ C04 C05 N02 121.756 1.50 +IRQ C06 C05 N02 116.745 1.50 +IRQ C07 C06 C05 121.334 1.50 +IRQ C07 C06 N03 122.085 1.50 +IRQ C05 C06 N03 116.581 1.50 +IRQ C08 C07 C06 119.060 1.50 +IRQ C08 C07 H4 120.573 1.50 +IRQ C06 C07 H4 120.367 1.50 +IRQ C07 C08 C09 119.277 1.50 +IRQ C07 C08 H5 120.268 1.50 +IRQ C09 C08 H5 120.455 1.50 +IRQ C08 C09 C10 118.494 1.50 +IRQ C08 C09 H6 120.818 1.50 +IRQ C10 C09 H6 120.683 1.50 +IRQ C09 C10 N03 123.665 1.50 +IRQ C09 C10 H7 118.470 1.50 +IRQ N03 C10 H7 117.868 1.86 +IRQ N04 C11 C12 123.660 1.50 +IRQ N04 C11 H8 117.868 1.86 +IRQ C12 C11 H8 118.470 1.50 +IRQ C11 C12 C13 118.490 1.50 +IRQ C11 C12 H9 120.683 1.50 +IRQ C13 C12 H9 120.818 1.50 +IRQ C12 C13 C14 119.268 1.50 +IRQ C12 C13 H10 120.459 1.50 +IRQ C14 C13 H10 120.272 1.50 +IRQ C15 C14 C13 119.290 1.50 +IRQ C15 C14 H11 120.202 1.50 +IRQ C13 C14 H11 120.508 1.50 +IRQ N04 C15 C16 116.843 1.81 +IRQ N04 C15 C14 121.448 1.50 +IRQ C16 C15 C14 121.708 1.50 +IRQ C21 C16 C15 119.575 1.87 +IRQ C21 C16 C17 120.651 2.08 +IRQ C15 C16 C17 119.775 1.50 +IRQ C16 C17 C18 120.656 1.61 +IRQ C16 C17 F04 120.735 1.50 +IRQ C18 C17 F04 118.608 1.50 +IRQ C19 C18 C17 117.517 1.50 +IRQ C19 C18 H12 121.329 1.50 +IRQ C17 C18 H12 121.154 1.50 +IRQ C20 C19 F03 120.542 2.71 +IRQ C20 C19 C18 119.875 1.50 +IRQ F03 C19 C18 119.583 1.50 +IRQ C21 C20 C19 120.651 2.08 +IRQ C21 C20 H13 120.364 1.50 +IRQ C19 C20 H13 118.985 1.50 +IRQ C20 C21 C16 120.651 3.00 +IRQ C23 C22 N05 123.660 1.50 +IRQ C23 C22 H14 118.470 1.50 +IRQ N05 C22 H14 117.868 1.86 +IRQ C22 C23 C24 118.490 1.50 +IRQ C22 C23 H15 120.683 1.50 +IRQ C24 C23 H15 120.818 1.50 +IRQ C23 C24 C25 119.268 1.50 +IRQ C23 C24 H16 120.459 1.50 +IRQ C25 C24 H16 120.272 1.50 +IRQ C24 C25 C26 119.290 1.50 +IRQ C24 C25 H17 120.508 1.50 +IRQ C26 C25 H17 120.202 1.50 +IRQ N05 C26 C25 121.448 1.50 +IRQ N05 C26 C27 116.843 1.81 +IRQ C25 C26 C27 121.708 1.50 +IRQ C26 C27 C32 119.575 1.87 +IRQ C26 C27 C28 119.775 1.50 +IRQ C32 C27 C28 120.651 2.08 +IRQ C27 C28 F02 120.735 1.50 +IRQ C27 C28 C29 120.656 1.61 +IRQ F02 C28 C29 118.608 1.50 +IRQ C28 C29 C30 117.517 1.50 +IRQ C28 C29 H18 121.154 1.50 +IRQ C30 C29 H18 121.329 1.50 +IRQ C31 C30 C29 119.875 1.50 +IRQ C31 C30 F01 120.542 2.71 +IRQ C29 C30 F01 119.583 1.50 +IRQ C32 C31 C30 120.651 2.08 +IRQ C32 C31 H19 120.364 1.50 +IRQ C30 C31 H19 118.985 1.50 +IRQ C27 C32 C31 120.651 3.00 +IRQ N01 C33 C02 112.614 2.48 +IRQ N01 C33 H20 108.988 1.50 +IRQ N01 C33 H21 108.988 1.50 +IRQ C02 C33 H20 108.957 1.50 +IRQ C02 C33 H21 108.957 1.50 +IRQ H20 C33 H21 107.948 1.50 +IRQ O01 C34 C35 127.255 2.53 +IRQ O01 C34 N01 124.489 1.50 +IRQ C35 C34 N01 108.256 1.50 +IRQ C34 C35 C36 105.304 1.50 +IRQ C34 C35 H22 110.633 1.50 +IRQ C34 C35 H23 110.633 1.50 +IRQ C36 C35 H22 110.857 1.50 +IRQ C36 C35 H23 110.857 1.50 +IRQ H22 C35 H23 108.814 1.50 +IRQ C35 C36 C37 105.304 1.50 +IRQ C35 C36 H24 110.857 1.50 +IRQ C35 C36 H25 110.857 1.50 +IRQ C37 C36 H24 110.633 1.50 +IRQ C37 C36 H25 110.633 1.50 +IRQ H24 C36 H25 108.814 1.50 +IRQ C36 C37 N01 108.256 1.50 +IRQ C36 C37 O02 127.255 2.53 +IRQ N01 C37 O02 124.489 1.50 +IRQ C34 N01 C33 123.622 1.50 +IRQ C34 N01 C37 112.757 1.50 +IRQ C33 N01 C37 123.622 1.50 +IRQ C05 N02 C01 117.758 1.50 +IRQ C06 N03 C10 117.421 1.50 +IRQ C11 N04 C15 117.855 1.50 +IRQ C22 N05 C26 117.855 1.50 +IRQ N02 IR1 C21 97.339 4.177 +IRQ N02 IR1 C32 172.9 3.317 +IRQ N02 IR1 N03 77.379 5.808 +IRQ N02 IR1 N04 92.707 4.984 +IRQ N02 IR1 N05 92.707 4.984 +IRQ C21 IR1 C32 88.152 2.823 +IRQ C21 IR1 N03 172.9 3.317 +IRQ C21 IR1 N04 87.516 7.246 +IRQ C21 IR1 N05 87.516 7.246 +IRQ C32 IR1 N03 97.339 4.177 +IRQ C32 IR1 N04 87.516 7.246 +IRQ C32 IR1 N05 87.516 7.246 +IRQ N03 IR1 N04 92.707 4.984 +IRQ N03 IR1 N05 92.707 4.984 +IRQ N04 IR1 N05 172.638 2.235 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +IRQ const_sp2_sp2_1 N02 C01 C02 C03 0.000 0.0 1 +IRQ const_sp2_sp2_4 H1 C01 C02 C33 0.000 0.0 1 +IRQ const_117 C02 C01 N02 C05 0.000 0.0 1 +IRQ const_121 N04 C11 C12 C13 0.000 0.0 1 +IRQ const_124 H8 C11 C12 H9 0.000 0.0 1 +IRQ const_37 C12 C11 N04 C15 0.000 0.0 1 +IRQ const_49 C11 C12 C13 C14 0.000 0.0 1 +IRQ const_52 H9 C12 C13 H10 0.000 0.0 1 +IRQ const_45 C12 C13 C14 C15 0.000 0.0 1 +IRQ const_48 H10 C13 C14 H11 0.000 0.0 1 +IRQ const_41 C13 C14 C15 N04 0.000 0.0 1 +IRQ const_44 H11 C14 C15 C16 0.000 0.0 1 +IRQ sp2_sp2_129 C14 C15 C16 C17 180.000 5.0 2 +IRQ sp2_sp2_132 N04 C15 C16 C21 180.000 5.0 2 +IRQ const_39 C14 C15 N04 C11 0.000 0.0 1 +IRQ const_133 C21 C16 C17 C18 0.000 0.0 1 +IRQ const_136 C15 C16 C17 F04 0.000 0.0 1 +IRQ const_53 C17 C16 C21 C20 0.000 0.0 1 +IRQ const_65 C16 C17 C18 C19 0.000 0.0 1 +IRQ const_68 F04 C17 C18 H12 0.000 0.0 1 +IRQ const_61 C17 C18 C19 C20 0.000 0.0 1 +IRQ const_64 H12 C18 C19 F03 0.000 0.0 1 +IRQ const_57 C18 C19 C20 C21 0.000 0.0 1 +IRQ const_60 F03 C19 C20 H13 0.000 0.0 1 +IRQ const_55 C19 C20 C21 C16 0.000 0.0 1 +IRQ const_sp2_sp2_5 C01 C02 C03 C04 0.000 0.0 1 +IRQ const_sp2_sp2_8 C33 C02 C03 H2 0.000 0.0 1 +IRQ sp2_sp3_20 C03 C02 C33 N01 -90.000 20.0 6 +IRQ const_69 N05 C22 C23 C24 0.000 0.0 1 +IRQ const_72 H14 C22 C23 H15 0.000 0.0 1 +IRQ const_119 C23 C22 N05 C26 0.000 0.0 1 +IRQ const_73 C22 C23 C24 C25 0.000 0.0 1 +IRQ const_76 H15 C23 C24 H16 0.000 0.0 1 +IRQ const_77 C23 C24 C25 C26 0.000 0.0 1 +IRQ const_80 H16 C24 C25 H17 0.000 0.0 1 +IRQ const_81 C24 C25 C26 N05 0.000 0.0 1 +IRQ const_84 H17 C25 C26 C27 0.000 0.0 1 +IRQ sp2_sp2_125 C25 C26 C27 C28 180.000 5.0 2 +IRQ sp2_sp2_128 N05 C26 C27 C32 180.000 5.0 2 +IRQ const_85 C25 C26 N05 C22 0.000 0.0 1 +IRQ const_137 C32 C27 C28 C29 0.000 0.0 1 +IRQ const_140 C26 C27 C28 F02 0.000 0.0 1 +IRQ const_87 C28 C27 C32 C31 0.000 0.0 1 +IRQ const_99 C27 C28 C29 C30 0.000 0.0 1 +IRQ const_102 F02 C28 C29 H18 0.000 0.0 1 +IRQ const_95 C28 C29 C30 C31 0.000 0.0 1 +IRQ const_98 H18 C29 C30 F01 0.000 0.0 1 +IRQ const_91 C29 C30 C31 C32 0.000 0.0 1 +IRQ const_94 F01 C30 C31 H19 0.000 0.0 1 +IRQ const_sp2_sp2_9 C02 C03 C04 C05 0.000 0.0 1 +IRQ const_12 H2 C03 C04 H3 0.000 0.0 1 +IRQ const_89 C30 C31 C32 C27 0.000 0.0 1 +IRQ sp2_sp3_14 C34 N01 C33 C02 -90.000 20.0 6 +IRQ sp2_sp3_4 O01 C34 C35 C36 180.000 20.0 6 +IRQ sp2_sp2_107 C35 C34 N01 C37 0.000 5.0 1 +IRQ sp2_sp2_110 O01 C34 N01 C33 0.000 5.0 1 +IRQ sp3_sp3_1 C34 C35 C36 C37 -60.000 10.0 3 +IRQ sp2_sp3_10 O02 C37 C36 C35 180.000 20.0 6 +IRQ sp2_sp2_103 C36 C37 N01 C34 0.000 5.0 1 +IRQ sp2_sp2_106 O02 C37 N01 C33 0.000 5.0 1 +IRQ const_13 C03 C04 C05 N02 0.000 0.0 1 +IRQ const_16 H3 C04 C05 C06 0.000 0.0 1 +IRQ const_17 C04 C05 N02 C01 0.000 0.0 1 +IRQ sp2_sp2_111 C04 C05 C06 C07 180.000 5.0 2 +IRQ sp2_sp2_114 N02 C05 C06 N03 180.000 5.0 2 +IRQ const_115 C07 C06 N03 C10 0.000 0.0 1 +IRQ const_19 N03 C06 C07 C08 0.000 0.0 1 +IRQ const_22 C05 C06 C07 H4 0.000 0.0 1 +IRQ const_23 C06 C07 C08 C09 0.000 0.0 1 +IRQ const_26 H4 C07 C08 H5 0.000 0.0 1 +IRQ const_27 C07 C08 C09 C10 0.000 0.0 1 +IRQ const_30 H5 C08 C09 H6 0.000 0.0 1 +IRQ const_31 C08 C09 C10 N03 0.000 0.0 1 +IRQ const_34 H6 C09 C10 H7 0.000 0.0 1 +IRQ const_35 C09 C10 N03 C06 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +IRQ plan-1 C01 0.020 +IRQ plan-1 C02 0.020 +IRQ plan-1 C03 0.020 +IRQ plan-1 C04 0.020 +IRQ plan-1 C05 0.020 +IRQ plan-1 C06 0.020 +IRQ plan-1 C33 0.020 +IRQ plan-1 H1 0.020 +IRQ plan-1 H2 0.020 +IRQ plan-1 H3 0.020 +IRQ plan-1 N02 0.020 +IRQ plan-2 C11 0.020 +IRQ plan-2 C12 0.020 +IRQ plan-2 C13 0.020 +IRQ plan-2 C14 0.020 +IRQ plan-2 C15 0.020 +IRQ plan-2 C16 0.020 +IRQ plan-2 H10 0.020 +IRQ plan-2 H11 0.020 +IRQ plan-2 H8 0.020 +IRQ plan-2 H9 0.020 +IRQ plan-2 N04 0.020 +IRQ plan-3 C15 0.020 +IRQ plan-3 C16 0.020 +IRQ plan-3 C17 0.020 +IRQ plan-3 C18 0.020 +IRQ plan-3 C19 0.020 +IRQ plan-3 C20 0.020 +IRQ plan-3 C21 0.020 +IRQ plan-3 F03 0.020 +IRQ plan-3 F04 0.020 +IRQ plan-3 H12 0.020 +IRQ plan-3 H13 0.020 +IRQ plan-4 C22 0.020 +IRQ plan-4 C23 0.020 +IRQ plan-4 C24 0.020 +IRQ plan-4 C25 0.020 +IRQ plan-4 C26 0.020 +IRQ plan-4 C27 0.020 +IRQ plan-4 H14 0.020 +IRQ plan-4 H15 0.020 +IRQ plan-4 H16 0.020 +IRQ plan-4 H17 0.020 +IRQ plan-4 N05 0.020 +IRQ plan-5 C26 0.020 +IRQ plan-5 C27 0.020 +IRQ plan-5 C28 0.020 +IRQ plan-5 C29 0.020 +IRQ plan-5 C30 0.020 +IRQ plan-5 C31 0.020 +IRQ plan-5 C32 0.020 +IRQ plan-5 F01 0.020 +IRQ plan-5 F02 0.020 +IRQ plan-5 H18 0.020 +IRQ plan-5 H19 0.020 +IRQ plan-6 C05 0.020 +IRQ plan-6 C06 0.020 +IRQ plan-6 C07 0.020 +IRQ plan-6 C08 0.020 +IRQ plan-6 C09 0.020 +IRQ plan-6 C10 0.020 +IRQ plan-6 H4 0.020 +IRQ plan-6 H5 0.020 +IRQ plan-6 H6 0.020 +IRQ plan-6 H7 0.020 +IRQ plan-6 N03 0.020 +IRQ plan-7 C34 0.020 +IRQ plan-7 C35 0.020 +IRQ plan-7 N01 0.020 +IRQ plan-7 O01 0.020 +IRQ plan-8 C36 0.020 +IRQ plan-8 C37 0.020 +IRQ plan-8 N01 0.020 +IRQ plan-8 O02 0.020 +IRQ plan-9 C33 0.020 +IRQ plan-9 C34 0.020 +IRQ plan-9 C37 0.020 +IRQ plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IRQ ring-1 C01 YES +IRQ ring-1 C02 YES +IRQ ring-1 C03 YES +IRQ ring-1 C04 YES +IRQ ring-1 C05 YES +IRQ ring-1 N02 YES +IRQ ring-2 C11 YES +IRQ ring-2 C12 YES +IRQ ring-2 C13 YES +IRQ ring-2 C14 YES +IRQ ring-2 C15 YES +IRQ ring-2 N04 YES +IRQ ring-3 C16 YES +IRQ ring-3 C17 YES +IRQ ring-3 C18 YES +IRQ ring-3 C19 YES +IRQ ring-3 C20 YES +IRQ ring-3 C21 YES +IRQ ring-4 C22 YES +IRQ ring-4 C23 YES +IRQ ring-4 C24 YES +IRQ ring-4 C25 YES +IRQ ring-4 C26 YES +IRQ ring-4 N05 YES +IRQ ring-5 C27 YES +IRQ ring-5 C28 YES +IRQ ring-5 C29 YES +IRQ ring-5 C30 YES +IRQ ring-5 C31 YES +IRQ ring-5 C32 YES +IRQ ring-6 C34 NO +IRQ ring-6 C35 NO +IRQ ring-6 C36 NO +IRQ ring-6 C37 NO +IRQ ring-6 N01 NO +IRQ ring-7 C06 YES +IRQ ring-7 C07 YES +IRQ ring-7 C08 YES +IRQ ring-7 C09 YES +IRQ ring-7 C10 YES +IRQ ring-7 N03 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IRQ acedrg 290 "dictionary generator" +IRQ acedrg_database 12 "data source" +IRQ rdkit 2019.09.1 "Chemoinformatics tool" +IRQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +IRQ servalcat 0.4.62 'optimization tool' diff --git a/i/ISW.cif b/i/ISW.cif new file mode 100644 index 0000000000..c12bbb8704 --- /dev/null +++ b/i/ISW.cif @@ -0,0 +1,610 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ISW ISW . NON-POLYMER 72 42 . + +data_comp_ISW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ISW FE FE FE FE 2.00 18.695 70.341 2.318 +ISW NA NA N NRD5 -1 17.931 69.129 3.611 +ISW NB NB N NRD5 0 17.556 69.578 0.959 +ISW NC NC N NRD5 -1 19.464 71.536 1.011 +ISW ND ND N NRD5 0 19.808 71.121 3.688 +ISW C1A C1A C CR5 0 18.428 68.836 4.843 +ISW O1A O1A O O 0 17.997 68.568 10.215 +ISW C1B C1B C CR5 0 16.381 68.919 1.144 +ISW C1C C1C C CR5 0 19.413 71.420 -0.345 +ISW C1D C1D C CR5 0 20.478 72.308 3.644 +ISW O1D O1D O OC -1 22.480 72.433 9.678 +ISW C2A C2A C CR5 0 17.492 68.134 5.574 +ISW O2A O2A O OC -1 16.145 67.439 9.813 +ISW C2B C2B C CR5 0 15.794 68.586 -0.074 +ISW C2C C2C C CR5 0 19.924 72.559 -0.955 +ISW C2D C2D C CR5 0 21.298 72.431 4.739 +ISW O2D O2D O O 0 21.616 70.440 10.059 +ISW C3A C3A C CR5 0 16.413 67.941 4.763 +ISW C3B C3B C CR5 0 16.623 69.108 -1.095 +ISW C3C C3C C CR5 0 20.409 73.408 0.055 +ISW C3D C3D C CR5 0 21.111 71.322 5.508 +ISW C4A C4A C CR5 0 16.694 68.555 3.568 +ISW C4B C4B C CR5 0 17.718 69.639 -0.421 +ISW C4C C4C C CR5 0 20.060 72.775 1.245 +ISW C4D C4D C CR5 0 20.203 70.521 4.846 +ISW CAA CAA C CH2 0 17.640 67.670 7.000 +ISW CAB CAB C C1 0 16.509 69.031 -2.575 +ISW CAC CAC C C1 0 21.027 74.735 -0.194 +ISW CAD CAD C CH2 0 21.772 71.020 6.830 +ISW CBA CBA C CH2 0 17.094 68.675 8.012 +ISW CBB CBB C C2 0 15.479 69.027 -3.393 +ISW CBC CBC C C2 0 21.030 75.844 0.507 +ISW CBD CBD C CH2 0 21.000 71.542 8.039 +ISW CGA CGA C C 0 17.079 68.190 9.459 +ISW CGD CGD C C 0 21.757 71.466 9.361 +ISW CHA CHA C C1 0 19.660 69.314 5.265 +ISW CHB CHB C C1 0 15.919 68.599 2.415 +ISW CHC CHC C C1 0 18.803 70.338 -0.966 +ISW CHD CHD C C1 0 20.357 73.164 2.557 +ISW CMA CMA C CH3 0 15.155 67.191 5.123 +ISW CMB CMB C CH3 0 14.501 67.836 -0.248 +ISW CMC CMC C CH3 0 20.014 72.830 -2.432 +ISW CMD CMD C CH3 0 22.230 73.572 5.054 +ISW HAA HAA H H 0 18.588 67.507 7.198 +ISW HAAA HAAA H H 0 17.176 66.812 7.123 +ISW HAB HAB H H 0 17.327 69.082 -3.044 +ISW HAC HAC H H 0 21.432 74.844 -1.040 +ISW HAD HAD H H 0 22.676 71.403 6.844 +ISW HADA HADA H H 0 21.883 70.049 6.925 +ISW HBA HBA H H 0 16.174 68.914 7.753 +ISW HBAA HBAA H H 0 17.636 69.497 7.964 +ISW HBB HBB H H 0 15.621 68.987 -4.324 +ISW HBBA HBBA H H 0 14.601 69.052 -3.053 +ISW HBC HBC H H 0 21.474 76.607 0.176 +ISW HBCA HBCA H H 0 20.599 75.878 1.344 +ISW HBD HBD H H 0 20.165 71.027 8.127 +ISW HBDA HBDA H H 0 20.751 72.481 7.874 +ISW HHA HHA H H 0 20.068 68.879 6.000 +ISW HHB HHB H H 0 15.030 68.283 2.481 +ISW HHC HHC H H 0 19.004 70.186 -1.878 +ISW HHD HHD H H 0 20.647 74.055 2.677 +ISW HMA HMA H H 0 14.419 67.486 4.564 +ISW HMAA HMAA H H 0 14.924 67.356 6.051 +ISW HMAB HMAB H H 0 15.296 66.239 4.992 +ISW HMB HMB H H 0 14.125 68.012 -1.121 +ISW HMBA HMBA H H 0 13.864 68.119 0.428 +ISW HMBB HMBB H H 0 14.663 66.883 -0.155 +ISW HMC HMC H H 0 19.861 73.773 -2.605 +ISW HMCA HMCA H H 0 19.343 72.314 -2.907 +ISW HMCB HMCB H H 0 20.896 72.584 -2.755 +ISW HMD HMD H H 0 22.176 73.793 5.997 +ISW HMDA HMDA H H 0 21.988 74.356 4.537 +ISW HMDB HMDB H H 0 23.141 73.316 4.837 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ISW NA N[5a](C[5a]C[5a]C)2{2|C<4>} +ISW NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ISW NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ISW ND N[5a](C[5a]C[5a]C)2{2|C<4>} +ISW C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW O1A O(CCO) +ISW C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ISW C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ISW C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW O1D O(CCO) +ISW C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ISW O2A O(CCO) +ISW C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ISW C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ISW C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ISW O2D O(CCO) +ISW C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ISW C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ISW C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ISW C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ISW C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ISW CAA C(C[5a]C[5a]2)(CCHH)(H)2 +ISW CAB C(C[5a]C[5a]2)(CHH)(H) +ISW CAC C(C[5a]C[5a]2)(CHH)(H) +ISW CAD C(C[5a]C[5a]2)(CCHH)(H)2 +ISW CBA C(CC[5a]HH)(COO)(H)2 +ISW CBB C(CC[5a]H)(H)2 +ISW CBC C(CC[5a]H)(H)2 +ISW CBD C(CC[5a]HH)(COO)(H)2 +ISW CGA C(CCHH)(O)2 +ISW CGD C(CCHH)(O)2 +ISW CHA C(C[5a]C[5a]N[5a])2(H) +ISW CHB C(C[5a]C[5a]N[5a])2(H) +ISW CHC C(C[5a]C[5a]N[5a])2(H) +ISW CHD C(C[5a]C[5a]N[5a])2(H) +ISW CMA C(C[5a]C[5a]2)(H)3 +ISW CMB C(C[5a]C[5a]2)(H)3 +ISW CMC C(C[5a]C[5a]2)(H)3 +ISW CMD C(C[5a]C[5a]2)(H)3 +ISW HAA H(CC[5a]CH) +ISW HAAA H(CC[5a]CH) +ISW HAB H(CC[5a]C) +ISW HAC H(CC[5a]C) +ISW HAD H(CC[5a]CH) +ISW HADA H(CC[5a]CH) +ISW HBA H(CCCH) +ISW HBAA H(CCCH) +ISW HBB H(CCH) +ISW HBBA H(CCH) +ISW HBC H(CCH) +ISW HBCA H(CCH) +ISW HBD H(CCCH) +ISW HBDA H(CCCH) +ISW HHA H(CC[5a]2) +ISW HHB H(CC[5a]2) +ISW HHC H(CC[5a]2) +ISW HHD H(CC[5a]2) +ISW HMA H(CC[5a]HH) +ISW HMAA H(CC[5a]HH) +ISW HMAB H(CC[5a]HH) +ISW HMB H(CC[5a]HH) +ISW HMBA H(CC[5a]HH) +ISW HMBB H(CC[5a]HH) +ISW HMC H(CC[5a]HH) +ISW HMCA H(CC[5a]HH) +ISW HMCB H(CC[5a]HH) +ISW HMD H(CC[5a]HH) +ISW HMDA H(CC[5a]HH) +ISW HMDB H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ISW FE NA SING n 1.92 0.01 1.92 0.01 +ISW FE ND SING n 1.92 0.01 1.92 0.01 +ISW NB FE SING n 1.92 0.01 1.92 0.01 +ISW NC FE SING n 1.92 0.01 1.92 0.01 +ISW NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +ISW NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +ISW NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +ISW ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +ISW C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +ISW C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +ISW C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +ISW NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +ISW ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +ISW C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +ISW C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +ISW C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +ISW C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +ISW C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +ISW C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +ISW C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +ISW C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +ISW C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +ISW C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +ISW C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +ISW C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +ISW C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +ISW NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +ISW C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +ISW NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +ISW C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +ISW C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +ISW C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +ISW CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +ISW C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +ISW CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +ISW C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +ISW CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +ISW CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +ISW CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +ISW CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +ISW O1A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +ISW O2A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +ISW O1D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +ISW O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +ISW C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +ISW C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +ISW C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +ISW C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +ISW C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +ISW C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +ISW CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +ISW CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +ISW CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +ISW CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +ISW CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +ISW CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +ISW CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +ISW CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +ISW CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +ISW CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +ISW CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +ISW CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +ISW CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +ISW CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +ISW CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +ISW CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +ISW CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +ISW CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +ISW CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +ISW CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ISW C1A NA C4A 105.249 3.00 +ISW C1B NB C4B 105.796 3.00 +ISW C4C NC C1C 105.796 3.00 +ISW C4D ND C1D 105.249 3.00 +ISW NA C1A C2A 108.743 1.50 +ISW NA C1A CHA 122.751 3.00 +ISW C2A C1A CHA 128.506 3.00 +ISW NB C1B CHB 122.477 3.00 +ISW NB C1B C2B 109.291 1.50 +ISW CHB C1B C2B 128.232 3.00 +ISW NC C1C C2C 109.291 1.50 +ISW NC C1C CHC 122.477 3.00 +ISW C2C C1C CHC 128.232 3.00 +ISW ND C1D C2D 108.743 1.50 +ISW ND C1D CHD 122.751 3.00 +ISW C2D C1D CHD 128.506 3.00 +ISW C1A C2A CAA 125.377 3.00 +ISW C1A C2A C3A 108.632 3.00 +ISW CAA C2A C3A 125.990 1.50 +ISW C1B C2B C3B 108.186 3.00 +ISW C1B C2B CMB 126.778 1.50 +ISW C3B C2B CMB 125.036 3.00 +ISW C1C C2C C3C 108.186 3.00 +ISW C1C C2C CMC 126.778 1.50 +ISW C3C C2C CMC 125.036 3.00 +ISW C1D C2D CMD 126.624 1.50 +ISW C1D C2D C3D 108.632 3.00 +ISW CMD C2D C3D 124.744 3.00 +ISW C2A C3A CMA 124.744 3.00 +ISW C2A C3A C4A 108.632 3.00 +ISW CMA C3A C4A 126.624 1.50 +ISW C2B C3B C4B 107.432 3.00 +ISW C2B C3B CAB 125.770 3.00 +ISW C4B C3B CAB 126.798 3.00 +ISW C2C C3C C4C 107.432 3.00 +ISW C2C C3C CAC 125.770 3.00 +ISW C4C C3C CAC 126.798 3.00 +ISW C2D C3D CAD 125.990 1.50 +ISW C2D C3D C4D 108.632 3.00 +ISW CAD C3D C4D 125.377 3.00 +ISW NA C4A C3A 108.743 1.50 +ISW NA C4A CHB 122.751 3.00 +ISW C3A C4A CHB 128.506 3.00 +ISW C3B C4B NB 109.294 2.29 +ISW C3B C4B CHC 128.949 3.00 +ISW NB C4B CHC 121.757 3.00 +ISW NC C4C C3C 109.294 2.29 +ISW NC C4C CHD 121.757 3.00 +ISW C3C C4C CHD 128.949 3.00 +ISW ND C4D C3D 108.743 1.50 +ISW ND C4D CHA 122.751 3.00 +ISW C3D C4D CHA 128.506 3.00 +ISW C2A CAA CBA 113.932 3.00 +ISW C2A CAA HAA 109.001 1.50 +ISW C2A CAA HAAA 109.001 1.50 +ISW CBA CAA HAA 108.631 1.50 +ISW CBA CAA HAAA 108.631 1.50 +ISW HAA CAA HAAA 107.419 2.31 +ISW C3B CAB CBB 127.109 3.00 +ISW C3B CAB HAB 116.019 1.61 +ISW CBB CAB HAB 116.872 2.59 +ISW C3C CAC CBC 127.109 3.00 +ISW C3C CAC HAC 116.019 1.61 +ISW CBC CAC HAC 116.872 2.59 +ISW C3D CAD CBD 113.932 3.00 +ISW C3D CAD HAD 109.001 1.50 +ISW C3D CAD HADA 109.001 1.50 +ISW CBD CAD HAD 108.631 1.50 +ISW CBD CAD HADA 108.631 1.50 +ISW HAD CAD HADA 107.419 2.31 +ISW CAA CBA CGA 114.716 3.00 +ISW CAA CBA HBA 108.790 1.50 +ISW CAA CBA HBAA 108.790 1.50 +ISW CGA CBA HBA 108.586 1.50 +ISW CGA CBA HBAA 108.586 1.50 +ISW HBA CBA HBAA 107.505 1.50 +ISW CAB CBB HBB 119.970 1.50 +ISW CAB CBB HBBA 119.970 1.50 +ISW HBB CBB HBBA 120.061 1.50 +ISW CAC CBC HBC 119.970 1.50 +ISW CAC CBC HBCA 119.970 1.50 +ISW HBC CBC HBCA 120.061 1.50 +ISW CAD CBD CGD 114.716 3.00 +ISW CAD CBD HBD 108.790 1.50 +ISW CAD CBD HBDA 108.790 1.50 +ISW CGD CBD HBD 108.586 1.50 +ISW CGD CBD HBDA 108.586 1.50 +ISW HBD CBD HBDA 107.505 1.50 +ISW CBA CGA O1A 117.968 3.00 +ISW CBA CGA O2A 117.968 3.00 +ISW O1A CGA O2A 124.063 1.82 +ISW CBD CGD O1D 117.968 3.00 +ISW CBD CGD O2D 117.968 3.00 +ISW O1D CGD O2D 124.063 1.82 +ISW C1A CHA C4D 124.237 3.00 +ISW C1A CHA HHA 117.882 3.00 +ISW C4D CHA HHA 117.882 3.00 +ISW C1B CHB C4A 124.237 3.00 +ISW C1B CHB HHB 117.882 3.00 +ISW C4A CHB HHB 117.882 3.00 +ISW C1C CHC C4B 124.237 3.00 +ISW C1C CHC HHC 117.882 3.00 +ISW C4B CHC HHC 117.882 3.00 +ISW C4C CHD C1D 124.237 3.00 +ISW C4C CHD HHD 117.882 3.00 +ISW C1D CHD HHD 117.882 3.00 +ISW C3A CMA HMA 109.572 1.50 +ISW C3A CMA HMAA 109.572 1.50 +ISW C3A CMA HMAB 109.572 1.50 +ISW HMA CMA HMAA 109.322 1.87 +ISW HMA CMA HMAB 109.322 1.87 +ISW HMAA CMA HMAB 109.322 1.87 +ISW C2B CMB HMB 109.572 1.50 +ISW C2B CMB HMBA 109.572 1.50 +ISW C2B CMB HMBB 109.572 1.50 +ISW HMB CMB HMBA 109.322 1.87 +ISW HMB CMB HMBB 109.322 1.87 +ISW HMBA CMB HMBB 109.322 1.87 +ISW C2C CMC HMC 109.572 1.50 +ISW C2C CMC HMCA 109.572 1.50 +ISW C2C CMC HMCB 109.572 1.50 +ISW HMC CMC HMCA 109.322 1.87 +ISW HMC CMC HMCB 109.322 1.87 +ISW HMCA CMC HMCB 109.322 1.87 +ISW C2D CMD HMD 109.572 1.50 +ISW C2D CMD HMDA 109.572 1.50 +ISW C2D CMD HMDB 109.572 1.50 +ISW HMD CMD HMDA 109.322 1.87 +ISW HMD CMD HMDB 109.322 1.87 +ISW HMDA CMD HMDB 109.322 1.87 +ISW NA FE NB 90.0 5.0 +ISW NA FE NC 180.0 5.0 +ISW NA FE ND 90.0 5.0 +ISW NB FE NC 90.0 5.0 +ISW NB FE ND 180.0 5.0 +ISW NC FE ND 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ISW const_69 C3A C4A NA C1A 0.000 0.0 1 +ISW const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +ISW const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +ISW const_10 CAA C2A C3A CMA 0.000 0.0 1 +ISW sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +ISW const_21 C1B C2B C3B C4B 0.000 0.0 1 +ISW const_24 CMB C2B C3B CAB 0.000 0.0 1 +ISW sp2_sp3_37 C1B C2B CMB HMB 150.000 20.0 6 +ISW const_35 C1C C2C C3C C4C 0.000 0.0 1 +ISW const_38 CMC C2C C3C CAC 0.000 0.0 1 +ISW sp2_sp3_43 C1C C2C CMC HMC 150.000 20.0 6 +ISW const_49 C1D C2D C3D C4D 0.000 0.0 1 +ISW const_52 CMD C2D C3D CAD 0.000 0.0 1 +ISW sp2_sp3_7 C1D C2D CMD HMD 150.000 20.0 6 +ISW const_11 C2A C3A C4A NA 0.000 0.0 1 +ISW const_14 CMA C3A C4A CHB 0.000 0.0 1 +ISW sp2_sp3_13 C2A C3A CMA HMA 150.000 20.0 6 +ISW const_25 C2B C3B C4B NB 0.000 0.0 1 +ISW const_28 CAB C3B C4B CHC 0.000 0.0 1 +ISW sp2_sp2_81 C2B C3B CAB CBB 180.000 5.0 2 +ISW sp2_sp2_84 C4B C3B CAB HAB 180.000 5.0 2 +ISW const_31 C2C C3C C4C NC 0.000 0.0 1 +ISW const_34 CAC C3C C4C CHD 0.000 0.0 1 +ISW sp2_sp2_89 C2C C3C CAC CBC 180.000 5.0 2 +ISW sp2_sp2_92 C4C C3C CAC HAC 180.000 5.0 2 +ISW const_45 C2D C3D C4D ND 0.000 0.0 1 +ISW const_48 CAD C3D C4D CHA 0.000 0.0 1 +ISW sp2_sp3_20 C2D C3D CAD CBD -90.000 20.0 6 +ISW const_71 C3B C4B NB C1B 0.000 0.0 1 +ISW const_15 C2B C1B NB C4B 0.000 0.0 1 +ISW sp2_sp2_97 C3A C4A CHB C1B 180.000 5.0 2 +ISW sp2_sp2_100 NA C4A CHB HHB 180.000 5.0 2 +ISW sp2_sp2_105 C3B C4B CHC C1C 180.000 5.0 2 +ISW sp2_sp2_108 NB C4B CHC HHC 180.000 5.0 2 +ISW sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 +ISW sp2_sp2_76 NC C4C CHD HHD 180.000 5.0 2 +ISW sp2_sp2_77 C3D C4D CHA C1A 180.000 5.0 2 +ISW sp2_sp2_80 ND C4D CHA HHA 180.000 5.0 2 +ISW sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ISW sp2_sp2_85 C3B CAB CBB HBB 180.000 5.0 2 +ISW sp2_sp2_88 HAB CAB CBB HBBA 180.000 5.0 2 +ISW sp2_sp2_93 C3C CAC CBC HBC 180.000 5.0 2 +ISW sp2_sp2_96 HAC CAC CBC HBCA 180.000 5.0 2 +ISW sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +ISW sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 +ISW const_29 C3C C4C NC C1C 0.000 0.0 1 +ISW const_65 C2C C1C NC C4C 0.000 0.0 1 +ISW sp2_sp3_32 O1D CGD CBD CAD 120.000 20.0 6 +ISW const_43 C3D C4D ND C1D 0.000 0.0 1 +ISW const_67 C2D C1D ND C4D 0.000 0.0 1 +ISW const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +ISW const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +ISW sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +ISW sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +ISW const_17 NB C1B C2B C3B 0.000 0.0 1 +ISW const_20 CHB C1B C2B CMB 0.000 0.0 1 +ISW sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 +ISW sp2_sp2_64 NB C1B CHB HHB 180.000 5.0 2 +ISW const_39 NC C1C C2C C3C 0.000 0.0 1 +ISW const_42 CHC C1C C2C CMC 0.000 0.0 1 +ISW sp2_sp2_101 C2C C1C CHC C4B 180.000 5.0 2 +ISW sp2_sp2_104 NC C1C CHC HHC 180.000 5.0 2 +ISW const_53 ND C1D C2D C3D 0.000 0.0 1 +ISW const_56 CHD C1D C2D CMD 0.000 0.0 1 +ISW sp2_sp2_109 C2D C1D CHD C4C 180.000 5.0 2 +ISW sp2_sp2_112 ND C1D CHD HHD 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ISW plan-1 C1A 0.020 +ISW plan-1 C2A 0.020 +ISW plan-1 C3A 0.020 +ISW plan-1 C4A 0.020 +ISW plan-1 CAA 0.020 +ISW plan-1 CHA 0.020 +ISW plan-1 CHB 0.020 +ISW plan-1 CMA 0.020 +ISW plan-1 NA 0.020 +ISW plan-2 C1B 0.020 +ISW plan-2 C2B 0.020 +ISW plan-2 C3B 0.020 +ISW plan-2 C4B 0.020 +ISW plan-2 CAB 0.020 +ISW plan-2 CHB 0.020 +ISW plan-2 CHC 0.020 +ISW plan-2 CMB 0.020 +ISW plan-2 NB 0.020 +ISW plan-3 C1C 0.020 +ISW plan-3 C2C 0.020 +ISW plan-3 C3C 0.020 +ISW plan-3 C4C 0.020 +ISW plan-3 CAC 0.020 +ISW plan-3 CHC 0.020 +ISW plan-3 CHD 0.020 +ISW plan-3 CMC 0.020 +ISW plan-3 NC 0.020 +ISW plan-4 C1D 0.020 +ISW plan-4 C2D 0.020 +ISW plan-4 C3D 0.020 +ISW plan-4 C4D 0.020 +ISW plan-4 CAD 0.020 +ISW plan-4 CHA 0.020 +ISW plan-4 CHD 0.020 +ISW plan-4 CMD 0.020 +ISW plan-4 ND 0.020 +ISW plan-5 C3B 0.020 +ISW plan-5 CAB 0.020 +ISW plan-5 CBB 0.020 +ISW plan-5 HAB 0.020 +ISW plan-6 C3C 0.020 +ISW plan-6 CAC 0.020 +ISW plan-6 CBC 0.020 +ISW plan-6 HAC 0.020 +ISW plan-7 CAB 0.020 +ISW plan-7 CBB 0.020 +ISW plan-7 HBB 0.020 +ISW plan-7 HBBA 0.020 +ISW plan-8 CAC 0.020 +ISW plan-8 CBC 0.020 +ISW plan-8 HBC 0.020 +ISW plan-8 HBCA 0.020 +ISW plan-9 CBA 0.020 +ISW plan-9 CGA 0.020 +ISW plan-9 O1A 0.020 +ISW plan-9 O2A 0.020 +ISW plan-10 CBD 0.020 +ISW plan-10 CGD 0.020 +ISW plan-10 O1D 0.020 +ISW plan-10 O2D 0.020 +ISW plan-11 C1A 0.020 +ISW plan-11 C4D 0.020 +ISW plan-11 CHA 0.020 +ISW plan-11 HHA 0.020 +ISW plan-12 C1B 0.020 +ISW plan-12 C4A 0.020 +ISW plan-12 CHB 0.020 +ISW plan-12 HHB 0.020 +ISW plan-13 C1C 0.020 +ISW plan-13 C4B 0.020 +ISW plan-13 CHC 0.020 +ISW plan-13 HHC 0.020 +ISW plan-14 C1D 0.020 +ISW plan-14 C4C 0.020 +ISW plan-14 CHD 0.020 +ISW plan-14 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ISW ring-1 NA YES +ISW ring-1 C1A YES +ISW ring-1 C2A YES +ISW ring-1 C3A YES +ISW ring-1 C4A YES +ISW ring-2 NB YES +ISW ring-2 C1B YES +ISW ring-2 C2B YES +ISW ring-2 C3B YES +ISW ring-2 C4B YES +ISW ring-3 NC YES +ISW ring-3 C1C YES +ISW ring-3 C2C YES +ISW ring-3 C3C YES +ISW ring-3 C4C YES +ISW ring-4 ND YES +ISW ring-4 C1D YES +ISW ring-4 C2D YES +ISW ring-4 C3D YES +ISW ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ISW acedrg 290 "dictionary generator" +ISW acedrg_database 12 "data source" +ISW rdkit 2019.09.1 "Chemoinformatics tool" +ISW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ISW servalcat 0.4.62 'optimization tool' diff --git a/i/IUM.cif b/i/IUM.cif index 0b10077299..5c320ee5a5 100644 --- a/i/IUM.cif +++ b/i/IUM.cif @@ -7,43 +7,193 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IUM IUM 'URANYL (VI) ION ' NON-POLYMER 3 3 . +IUM IUM ium NON-POLYMER 1 1 '.' data_comp_IUM +_chem_comp.id IUM +_chem_comp.name "URANYL (VI) ION" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAI +_chem_comp.formula "O2 U" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 2 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 270.028 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code IUM +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 2OLB +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -IUM O2 O O -1.000 0.000 0.000 0.000 -IUM U U U 4.000 -2.220 0.000 0.000 -IUM O1 O O -1.000 -4.440 0.000 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -IUM O2 n/a U START -IUM U O2 O1 . -IUM O1 U . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +IUM U U U U 4 1 N N N N N N -18.105 27.732 15.189 U IUM 1 +IUM O1 O1 O O -1 1 N N N N N N -18.578 27.226 13.429 O1 IUM 2 +IUM O2 O2 O O -1 1 N N N N N N -17.759 27.989 16.956 O2 IUM 3 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IUM O1 U single 2.240 0.020 2.240 0.020 -IUM U O2 single 2.240 0.020 2.240 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +IUM U O1 SING N N 1 2.12 0.25 2.12 0.25 +IUM U O2 SING N N 2 2.12 0.25 2.12 0.25 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +IUM SMILES ACDLabs 10.04 "[O-][U][O-]" +IUM SMILES_CANONICAL CACTVS 3.341 "[O-][U][O-]" +IUM SMILES CACTVS 3.341 "[O-][U][O-]" +IUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][U+4][O-]" +IUM SMILES "OpenEye OEToolkits" 1.5.0 "[O-][U+4][O-]" +IUM InChI InChI 1.03 InChI=1S/2O.U/q2*-1; +IUM InChIKey InChI 1.03 IZLHQJIUOZHTLW-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +IUM "SYSTEMATIC NAME" ACDLabs 10.04 "For multi-component charged structures, a total zero charge is required!" +IUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxidouranium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +IUM 'Create component' 1999-07-08 RCSB +IUM 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +IUM U U 0.000 0.500 1 +IUM O1 O 1.299 -0.251 2 +IUM O2 O -1.299 -0.249 3 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +IUM U O1 SINGLE NONE 1 +IUM U O2 SINGLE NONE 2 + +_pdbe_chem_comp_rdkit_properties.comp_id IUM +_pdbe_chem_comp_rdkit_properties.exactmw 270.040 +_pdbe_chem_comp_rdkit_properties.amw 270.027 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumAtoms 3 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 34.085 +_pdbe_chem_comp_rdkit_properties.tpsa 46.120 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.378 +_pdbe_chem_comp_rdkit_properties.CrippenMR 0 +_pdbe_chem_comp_rdkit_properties.chi0v 5.480 +_pdbe_chem_comp_rdkit_properties.chi1v 3.808 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.316 +_pdbe_chem_comp_rdkit_properties.chi1n 0.408 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.972 +_pdbe_chem_comp_rdkit_properties.kappa1 3.972 +_pdbe_chem_comp_rdkit_properties.kappa2 2.972 +_pdbe_chem_comp_rdkit_properties.kappa3 2.972 +_pdbe_chem_comp_rdkit_properties.Phi 3.935 + +_pdbe_chem_comp_external_mappings.comp_id IUM +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id IUM + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +IUM U -0.216 0.858 -0.000 ETKDGv3 1 +IUM O1 -1.811 0.491 -0.000 ETKDGv3 2 +IUM O2 2.027 0.021 0.000 ETKDGv3 3 loop_ _chem_comp_angle.comp_id @@ -52,14 +202,11 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IUM O2 U O1 180.000 3.000 +IUM O1 U O2 180.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -IUM chir_01 U O2 O1 . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +IUM servalcat 0.4.62 'optimization tool' diff --git a/j/J0K.cif b/j/J0K.cif new file mode 100644 index 0000000000..990d131dc1 --- /dev/null +++ b/j/J0K.cif @@ -0,0 +1,525 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J0K J0K . NON-POLYMER 62 33 . + +data_comp_J0K + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J0K IR1 IR1 IR IR 3.00 18.611 7.460 11.434 +J0K N1 N1 N NRD6 0 17.286 7.875 9.847 +J0K C2 C2 C CR16 0 16.523 9.246 8.017 +J0K N3 N3 N N32 0 17.016 -1.196 16.249 +J0K C4 C4 C CR16 0 15.149 8.987 10.003 +J0K C5 C5 C CR6 0 16.149 8.162 10.505 +J0K C6 C6 C C 0 16.002 7.540 11.874 +J0K O1 O1 O O 0 16.010 -0.042 18.145 +J0K C13 C13 C CR5 0 20.494 7.250 12.482 +J0K C14 C14 C CR5 0 20.691 8.050 11.309 +J0K C21 C21 C CH3 0 21.599 7.729 10.151 +J0K C15 C15 C CR5 -1 19.878 9.220 11.428 +J0K C20 C20 C CH3 0 19.782 10.357 10.445 +J0K C16 C16 C CR5 0 19.169 9.140 12.671 +J0K C19 C19 C CH3 0 18.209 10.148 13.246 +J0K C22 C22 C CH3 0 21.135 5.926 12.803 +J0K C17 C17 C CR5 0 19.557 7.927 13.322 +J0K C18 C18 C CH3 0 19.035 7.488 14.662 +J0K CL1 CL1 CL CL -1 18.985 5.436 10.199 +J0K C1 C1 C CR16 0 17.440 8.405 8.622 +J0K O5 O5 O OH1 0 14.411 10.372 8.137 +J0K C3 C3 C CR6 0 15.332 9.548 8.727 +J0K S1 S1 S S3 0 15.795 -0.292 16.758 +J0K C10 C10 C CR6 0 15.850 1.271 15.929 +J0K O2 O2 O O 0 14.599 -0.956 16.357 +J0K C11 C11 C CR16 0 14.669 1.914 15.583 +J0K C12 C12 C CR16 0 14.722 3.136 14.940 +J0K C9 C9 C CR16 0 17.072 1.862 15.641 +J0K C8 C8 C CR16 0 17.103 3.086 15.000 +J0K C23 C23 C CH2 0 16.447 5.161 12.500 +J0K C24 C24 C CH2 0 15.975 5.095 13.943 +J0K C7 C7 C CR6 0 15.934 3.740 14.621 +J0K N2 N2 N N -1 16.827 6.521 12.127 +J0K O3 O3 O O 0 15.193 7.997 12.687 +J0K H1 H1 H H 0 16.666 9.608 7.160 +J0K H2 H2 H H 0 17.793 -0.883 16.444 +J0K H3 H3 H H 0 16.900 -2.037 16.388 +J0K H4 H4 H H 0 14.367 9.171 10.500 +J0K H5 H5 H H 0 21.206 8.043 9.322 +J0K H6 H6 H H 0 21.730 6.770 10.085 +J0K H7 H7 H H 0 22.459 8.161 10.283 +J0K H8 H8 H H 0 18.881 10.715 10.437 +J0K H9 H9 H H 0 19.997 10.048 9.551 +J0K H10 H10 H H 0 20.403 11.058 10.698 +J0K H11 H11 H H 0 17.482 9.694 13.702 +J0K H12 H12 H H 0 17.834 10.695 12.540 +J0K H13 H13 H H 0 18.677 10.718 13.878 +J0K H14 H14 H H 0 21.424 5.918 13.730 +J0K H15 H15 H H 0 21.908 5.779 12.236 +J0K H16 H16 H H 0 20.494 5.211 12.664 +J0K H17 H17 H H 0 19.277 8.144 15.336 +J0K H18 H18 H H 0 19.412 6.629 14.910 +J0K H19 H19 H H 0 18.069 7.411 14.625 +J0K H20 H20 H H 0 18.239 8.208 8.153 +J0K H21 H21 H H 0 13.719 10.508 8.629 +J0K H22 H22 H H 0 13.842 1.520 15.778 +J0K H23 H23 H H 0 13.915 3.565 14.704 +J0K H24 H24 H H 0 17.870 1.432 15.877 +J0K H25 H25 H H 0 17.938 3.480 14.802 +J0K H26 H26 H H 0 15.731 4.850 11.906 +J0K H27 H27 H H 0 17.218 4.566 12.380 +J0K H28 H28 H H 0 15.079 5.490 13.978 +J0K H29 H29 H H 0 16.552 5.677 14.473 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J0K N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +J0K C2 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J0K N3 N(SC[6a]OO)(H)2 +J0K C4 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1.87 +J0K H14 C22 H16 109.322 1.87 +J0K H15 C22 H16 109.322 1.87 +J0K C13 C17 C16 108.000 1.50 +J0K C13 C17 C18 126.000 3.00 +J0K C16 C17 C18 126.000 3.00 +J0K C17 C18 H17 109.590 1.50 +J0K C17 C18 H18 109.590 1.50 +J0K C17 C18 H19 109.590 1.50 +J0K H17 C18 H18 109.322 1.87 +J0K H17 C18 H19 109.322 1.87 +J0K H18 C18 H19 109.322 1.87 +J0K N1 C1 C2 123.913 1.50 +J0K N1 C1 H20 117.931 1.50 +J0K C2 C1 H20 118.155 1.50 +J0K C3 O5 H21 109.970 3.00 +J0K C2 C3 C4 119.613 1.50 +J0K C2 C3 O5 119.987 3.00 +J0K C4 C3 O5 120.400 3.00 +J0K N3 S1 O1 107.150 1.50 +J0K N3 S1 C10 108.409 1.50 +J0K N3 S1 O2 107.150 1.50 +J0K O1 S1 C10 107.403 1.50 +J0K O1 S1 O2 119.006 1.50 +J0K C10 S1 O2 107.403 1.50 +J0K S1 C10 C11 119.751 1.50 +J0K S1 C10 C9 119.751 1.50 +J0K C11 C10 C9 120.498 1.50 +J0K C10 C11 C12 119.420 1.50 +J0K C10 C11 H22 120.231 1.50 +J0K C12 C11 H22 120.348 1.50 +J0K C11 C12 C7 121.323 1.50 +J0K C11 C12 H23 119.265 1.50 +J0K C7 C12 H23 119.412 1.50 +J0K C10 C9 C8 119.420 1.50 +J0K C10 C9 H24 120.231 1.50 +J0K C8 C9 H24 120.348 1.50 +J0K C9 C8 C7 121.323 1.50 +J0K C9 C8 H25 119.265 1.50 +J0K C7 C8 H25 119.412 1.50 +J0K C24 C23 N2 110.495 1.95 +J0K C24 C23 H26 109.615 1.50 +J0K C24 C23 H27 109.615 1.50 +J0K N2 C23 H26 109.418 1.50 +J0K N2 C23 H27 109.418 1.50 +J0K H26 C23 H27 107.988 1.50 +J0K C23 C24 C7 112.948 3.00 +J0K C23 C24 H28 108.769 1.50 +J0K C23 C24 H29 108.769 1.50 +J0K C7 C24 H28 109.203 1.50 +J0K C7 C24 H29 109.203 1.50 +J0K H28 C24 H29 107.848 1.76 +J0K C12 C7 C8 118.016 1.50 +J0K C12 C7 C24 120.992 1.98 +J0K C8 C7 C24 120.992 1.98 +J0K C6 N2 C23 122.230 3.00 +J0K N1 IR1 CL1 86.018 2.718 +J0K N1 IR1 N2 77.797 4.415 +J0K N1 IR1 C13 158.591 7.2 +J0K N1 IR1 C14 127.739 13.357 +J0K N1 IR1 C15 102.089 5.659 +J0K N1 IR1 C16 106.862 8.015 +J0K N1 IR1 C17 138.989 13.725 +J0K CL1 IR1 N2 86.177 2.568 +J0K CL1 IR1 C13 101.704 8.771 +J0K CL1 IR1 C14 96.452 4.925 +J0K CL1 IR1 C15 123.15 12.943 +J0K CL1 IR1 C16 153.813 6.486 +J0K CL1 IR1 C17 134.664 13.73 +J0K N2 IR1 C13 117.646 11.258 +J0K N2 IR1 C14 153.031 11.542 +J0K N2 IR1 C15 150.001 12.725 +J0K N2 IR1 C16 114.476 10.7 +J0K N2 IR1 C17 99.957 3.748 +J0K C13 IR1 C14 38.756 0.597 +J0K C13 IR1 C15 64.782 0.682 +J0K C13 IR1 C16 65.061 0.699 +J0K C13 IR1 C17 38.578 0.723 +J0K C14 IR1 C15 38.453 0.635 +J0K C14 IR1 C16 64.944 0.785 +J0K C14 IR1 C17 64.697 0.654 +J0K C15 IR1 C16 38.933 0.577 +J0K C15 IR1 C17 64.845 0.758 +J0K C16 IR1 C17 38.876 0.552 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J0K const_55 C2 C1 N1 C5 0.000 0.0 1 +J0K const_37 C4 C5 N1 C1 0.000 0.0 1 +J0K sp2_sp3_13 C14 C15 C20 H8 150.000 20.0 6 +J0K const_29 C14 C15 C16 C17 0.000 0.0 1 +J0K const_32 C20 C15 C16 C19 0.000 0.0 1 +J0K sp2_sp3_19 C15 C16 C19 H11 150.000 20.0 6 +J0K const_33 C15 C16 C17 C13 0.000 0.0 1 +J0K const_36 C19 C16 C17 C18 0.000 0.0 1 +J0K sp2_sp3_25 C13 C17 C18 H17 150.000 20.0 6 +J0K sp2_sp2_67 C2 C3 O5 H21 180.000 5.0 2 +J0K const_51 N1 C1 C2 C3 0.000 0.0 1 +J0K const_54 H20 C1 C2 H1 0.000 0.0 1 +J0K const_47 C1 C2 C3 C4 0.000 0.0 1 +J0K const_50 H1 C2 C3 O5 0.000 0.0 1 +J0K sp2_sp3_33 C11 C10 S1 N3 30.000 20.0 6 +J0K const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +J0K const_sp2_sp2_4 S1 C10 C11 H22 0.000 0.0 1 +J0K const_69 C11 C10 C9 C8 0.000 0.0 1 +J0K const_72 S1 C10 C9 H24 0.000 0.0 1 +J0K const_sp2_sp2_5 C10 C11 C12 C7 0.000 0.0 1 +J0K const_sp2_sp2_8 H22 C11 C12 H23 0.000 0.0 1 +J0K const_sp2_sp2_9 C11 C12 C7 C8 0.000 0.0 1 +J0K const_12 H23 C12 C7 C24 0.000 0.0 1 +J0K const_17 C7 C8 C9 C10 0.000 0.0 1 +J0K const_20 H25 C8 C9 H24 0.000 0.0 1 +J0K const_13 C12 C7 C8 C9 0.000 0.0 1 +J0K const_16 C24 C7 C8 H25 0.000 0.0 1 +J0K sp3_sp3_7 N2 C23 C24 C7 180.000 10.0 3 +J0K sp2_sp3_38 C6 N2 C23 C24 120.000 20.0 6 +J0K sp2_sp3_41 C12 C7 C24 C23 -90.000 20.0 6 +J0K sp3_sp3_2 H2 N3 S1 O1 -60.000 10.0 3 +J0K const_43 C2 C3 C4 C5 0.000 0.0 1 +J0K const_46 O5 C3 C4 H4 0.000 0.0 1 +J0K const_39 C3 C4 C5 N1 0.000 0.0 1 +J0K const_42 H4 C4 C5 C6 0.000 0.0 1 +J0K sp2_sp2_57 C4 C5 C6 N2 180.000 5.0 2 +J0K sp2_sp2_60 N1 C5 C6 O3 180.000 5.0 2 +J0K sp2_sp2_61 C5 C6 N2 C23 180.000 5.0 2 +J0K sp2_sp3_1 C14 C13 C22 H14 150.000 20.0 6 +J0K const_63 C14 C13 C17 C16 0.000 0.0 1 +J0K const_66 C22 C13 C17 C18 0.000 0.0 1 +J0K const_21 C17 C13 C14 C15 0.000 0.0 1 +J0K const_24 C22 C13 C14 C21 0.000 0.0 1 +J0K const_25 C13 C14 C15 C16 0.000 0.0 1 +J0K const_28 C21 C14 C15 C20 0.000 0.0 1 +J0K sp2_sp3_7 C13 C14 C21 H5 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J0K chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J0K plan-1 C1 0.020 +J0K plan-1 C2 0.020 +J0K plan-1 C3 0.020 +J0K plan-1 C4 0.020 +J0K plan-1 C5 0.020 +J0K plan-1 C6 0.020 +J0K plan-1 H1 0.020 +J0K plan-1 H20 0.020 +J0K plan-1 H4 0.020 +J0K plan-1 N1 0.020 +J0K plan-1 O5 0.020 +J0K plan-2 C13 0.020 +J0K plan-2 C14 0.020 +J0K plan-2 C15 0.020 +J0K plan-2 C16 0.020 +J0K plan-2 C17 0.020 +J0K plan-2 C18 0.020 +J0K plan-2 C19 0.020 +J0K plan-2 C20 0.020 +J0K plan-2 C21 0.020 +J0K plan-2 C22 0.020 +J0K plan-3 C10 0.020 +J0K plan-3 C11 0.020 +J0K plan-3 C12 0.020 +J0K plan-3 C24 0.020 +J0K plan-3 C7 0.020 +J0K plan-3 C8 0.020 +J0K plan-3 C9 0.020 +J0K plan-3 H22 0.020 +J0K plan-3 H23 0.020 +J0K plan-3 H24 0.020 +J0K plan-3 H25 0.020 +J0K plan-3 S1 0.020 +J0K plan-4 C5 0.020 +J0K plan-4 C6 0.020 +J0K plan-4 N2 0.020 +J0K plan-4 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J0K ring-1 N1 YES +J0K ring-1 C2 YES +J0K ring-1 C4 YES +J0K ring-1 C5 YES +J0K ring-1 C1 YES +J0K ring-1 C3 YES +J0K ring-2 C13 YES +J0K ring-2 C14 YES +J0K ring-2 C15 YES +J0K ring-2 C16 YES +J0K ring-2 C17 YES +J0K ring-3 C10 YES +J0K ring-3 C11 YES +J0K ring-3 C12 YES +J0K ring-3 C9 YES +J0K ring-3 C8 YES +J0K ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J0K acedrg 290 "dictionary generator" +J0K acedrg_database 12 "data source" +J0K rdkit 2019.09.1 "Chemoinformatics tool" +J0K servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J0K servalcat 0.4.62 'optimization tool' diff --git a/j/J0N.cif b/j/J0N.cif new file mode 100644 index 0000000000..bdd5700574 --- /dev/null +++ b/j/J0N.cif @@ -0,0 +1,520 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J0N J0N . NON-POLYMER 61 32 . + +data_comp_J0N + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J0N IR1 IR1 IR IR 3.00 18.125 7.616 11.535 +J0N C1 C1 C CR16 0 16.441 9.506 9.749 +J0N C3 C3 C CR16 0 14.808 10.744 10.918 +J0N C4 C4 C CR16 0 14.733 9.708 11.826 +J0N C11 C11 C CR16 0 14.819 1.947 15.658 +J0N C2 C2 C CR16 0 15.679 10.645 9.864 +J0N N1 N1 N NRD6 0 16.404 8.491 10.622 +J0N C5 C5 C CR6 0 15.541 8.602 11.637 +J0N C10 C10 C CR6 0 15.870 1.131 16.051 +J0N C9 C9 C CR16 0 17.179 1.575 15.929 +J0N C8 C8 C CR16 0 17.426 2.829 15.403 +J0N C7 C7 C CR6 0 16.391 3.662 14.988 +J0N C6 C6 C C 0 15.486 7.445 12.604 +J0N O1 O1 O O 0 15.471 -0.327 18.143 +J0N C13 C13 C CR5 0 19.927 7.178 12.653 +J0N C14 C14 C CR5 0 20.285 7.607 11.337 +J0N C21 C21 C CH3 0 21.054 6.810 10.316 +J0N C15 C15 C CR5 -1 19.802 8.939 11.153 +J0N C20 C20 C CH3 0 20.004 9.758 9.905 +J0N C16 C16 C CR5 0 19.137 9.336 12.358 +J0N C19 C19 C CH3 0 18.481 10.665 12.626 +J0N C22 C22 C CH3 0 20.256 5.825 13.227 +J0N C17 C17 C CR5 0 19.216 8.249 13.285 +J0N C18 C18 C CH3 0 18.636 8.260 14.675 +J0N CL1 CL1 CL CL -1 17.841 5.912 9.853 +J0N S1 S1 S S3 0 15.529 -0.470 16.726 +J0N O2 O2 O O 0 14.392 -0.991 16.041 +J0N C12 C12 C CR16 0 15.087 3.199 15.137 +J0N C23 C23 C CH2 0 16.519 5.211 12.931 +J0N C24 C24 C CH2 0 16.674 5.041 14.432 +J0N N3 N3 N N32 0 16.752 -1.455 16.404 +J0N N2 N2 N N -1 16.538 6.623 12.564 +J0N O3 O3 O O 0 14.511 7.301 13.351 +J0N H1 H1 H H 0 17.043 9.442 9.026 +J0N H2 H2 H H 0 14.268 11.510 11.022 +J0N H3 H3 H H 0 14.148 9.754 12.550 +J0N H4 H4 H H 0 13.934 1.651 15.742 +J0N H5 H5 H H 0 15.750 11.338 9.229 +J0N H6 H6 H H 0 17.890 1.028 16.195 +J0N H7 H7 H H 0 18.318 3.124 15.320 +J0N H8 H8 H H 0 20.719 6.999 9.425 +J0N H9 H9 H H 0 20.956 5.861 10.486 +J0N H10 H10 H H 0 21.995 7.047 10.361 +J0N H11 H11 H H 0 19.369 10.490 9.876 +J0N H12 H12 H H 0 19.870 9.204 9.120 +J0N H13 H13 H H 0 20.906 10.116 9.895 +J0N H14 H14 H H 0 17.718 10.548 13.214 +J0N H15 H15 H H 0 18.171 11.058 11.796 +J0N H16 H16 H H 0 19.120 11.263 13.045 +J0N H17 H17 H H 0 20.194 5.846 14.194 +J0N H18 H18 H H 0 21.161 5.573 12.982 +J0N H19 H19 H H 0 19.634 5.165 12.880 +J0N H20 H20 H H 0 18.772 9.129 15.084 +J0N H21 H21 H H 0 19.070 7.590 15.226 +J0N H22 H22 H H 0 17.685 8.071 14.632 +J0N H23 H23 H H 0 14.368 3.748 14.867 +J0N H24 H24 H H 0 15.673 4.809 12.640 +J0N H25 H25 H H 0 17.249 4.744 12.471 +J0N H26 H26 H H 0 17.586 5.300 14.675 +J0N H27 H27 H H 0 16.075 5.679 14.871 +J0N H28 H28 H H 0 17.490 -1.236 16.786 +J0N H29 H29 H H 0 16.539 -2.287 16.437 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J0N C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +J0N C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +J0N C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +J0N C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +J0N C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J0N N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +J0N C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,2|H<1>} +J0N C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +J0N C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +J0N C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +J0N C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +J0N C6 C(C[6a]C[6a]N[6a])(NC)(O) +J0N O1 O(SC[6a]NO) +J0N C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C21 C(C[5a]C[5a]2)(H)3 +J0N C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C20 C(C[5a]C[5a]2)(H)3 +J0N C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C19 C(C[5a]C[5a]2)(H)3 +J0N C22 C(C[5a]C[5a]2)(H)3 +J0N C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +J0N C18 C(C[5a]C[5a]2)(H)3 +J0N CL1 Cl +J0N S1 S(C[6a]C[6a]2)(NHH)(O)2 +J0N O2 O(SC[6a]NO) +J0N C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +J0N C23 C(CC[6a]HH)(NC)(H)2 +J0N C24 C(C[6a]C[6a]2)(CHHN)(H)2 +J0N N3 N(SC[6a]OO)(H)2 +J0N N2 N(CC[6a]O)(CCHH) +J0N O3 O(CC[6a]N) +J0N H1 H(C[6a]C[6a]N[6a]) +J0N H2 H(C[6a]C[6a]2) +J0N H3 H(C[6a]C[6a]2) +J0N H4 H(C[6a]C[6a]2) +J0N H5 H(C[6a]C[6a]2) +J0N H6 H(C[6a]C[6a]2) +J0N H7 H(C[6a]C[6a]2) +J0N H8 H(CC[5a]HH) +J0N H9 H(CC[5a]HH) +J0N H10 H(CC[5a]HH) +J0N H11 H(CC[5a]HH) +J0N H12 H(CC[5a]HH) +J0N H13 H(CC[5a]HH) +J0N H14 H(CC[5a]HH) +J0N H15 H(CC[5a]HH) +J0N H16 H(CC[5a]HH) +J0N H17 H(CC[5a]HH) +J0N H18 H(CC[5a]HH) +J0N H19 H(CC[5a]HH) +J0N H20 H(CC[5a]HH) +J0N H21 H(CC[5a]HH) +J0N H22 H(CC[5a]HH) +J0N H23 H(C[6a]C[6a]2) +J0N H24 H(CCHN) +J0N H25 H(CCHN) +J0N H26 H(CC[6a]CH) +J0N H27 H(CC[6a]CH) +J0N H28 H(NHS) +J0N H29 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist 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H4 SINGLE n 1.085 0.0150 0.937 0.0168 +J0N C2 H5 SINGLE n 1.085 0.0150 0.943 0.0187 +J0N C9 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +J0N C8 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +J0N C21 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C21 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C21 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C20 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C20 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C20 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C19 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C19 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C19 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C22 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C22 H18 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C22 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C18 H20 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C18 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C18 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +J0N C12 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +J0N C23 H24 SINGLE n 1.092 0.0100 0.981 0.0147 +J0N C23 H25 SINGLE n 1.092 0.0100 0.981 0.0147 +J0N C24 H26 SINGLE n 1.092 0.0100 0.979 0.0168 +J0N C24 H27 SINGLE n 1.092 0.0100 0.979 0.0168 +J0N N3 H28 SINGLE n 1.018 0.0520 0.860 0.0200 +J0N N3 H29 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J0N C2 C1 N1 123.693 1.50 +J0N C2 C1 H1 118.423 1.50 +J0N N1 C1 H1 117.884 1.50 +J0N C4 C3 C2 119.112 1.50 +J0N C4 C3 H2 120.429 1.50 +J0N C2 C3 H2 120.460 1.50 +J0N C3 C4 C5 118.501 1.50 +J0N C3 C4 H3 120.776 1.50 +J0N C5 C4 H3 120.723 1.50 +J0N C10 C11 C12 119.420 1.50 +J0N C10 C11 H4 120.231 1.50 +J0N C12 C11 H4 120.348 1.50 +J0N C1 C2 C3 118.497 1.50 +J0N C1 C2 H5 120.683 1.50 +J0N C3 C2 H5 120.818 1.50 +J0N C1 N1 C5 116.794 1.50 +J0N C4 C5 N1 123.406 1.50 +J0N C4 C5 C6 119.547 1.50 +J0N N1 C5 C6 117.046 1.50 +J0N C11 C10 C9 120.498 1.50 +J0N C11 C10 S1 119.751 1.50 +J0N C9 C10 S1 119.751 1.50 +J0N C10 C9 C8 119.420 1.50 +J0N C10 C9 H6 120.231 1.50 +J0N C8 C9 H6 120.348 1.50 +J0N C9 C8 C7 121.323 1.50 +J0N C9 C8 H7 119.265 1.50 +J0N C7 C8 H7 119.412 1.50 +J0N C8 C7 C12 118.016 1.50 +J0N C8 C7 C24 120.992 1.98 +J0N C12 C7 C24 120.992 1.98 +J0N C5 C6 N2 115.399 1.50 +J0N C5 C6 O3 120.323 1.50 +J0N N2 C6 O3 124.277 1.50 +J0N C14 C13 C22 126.000 3.00 +J0N C14 C13 C17 108.000 1.50 +J0N C22 C13 C17 126.000 3.00 +J0N C13 C14 C21 126.000 3.00 +J0N C13 C14 C15 108.000 1.50 +J0N C21 C14 C15 126.000 3.00 +J0N C14 C21 H8 109.590 1.50 +J0N C14 C21 H9 109.590 1.50 +J0N C14 C21 H10 109.590 1.50 +J0N H8 C21 H9 109.322 1.87 +J0N H8 C21 H10 109.322 1.87 +J0N H9 C21 H10 109.322 1.87 +J0N C14 C15 C20 126.000 3.00 +J0N C14 C15 C16 108.000 1.50 +J0N C20 C15 C16 126.000 3.00 +J0N C15 C20 H11 109.590 1.50 +J0N C15 C20 H12 109.590 1.50 +J0N C15 C20 H13 109.590 1.50 +J0N H11 C20 H12 109.322 1.87 +J0N H11 C20 H13 109.322 1.87 +J0N H12 C20 H13 109.322 1.87 +J0N C15 C16 C19 126.000 3.00 +J0N C15 C16 C17 108.000 1.50 +J0N C19 C16 C17 126.000 3.00 +J0N C16 C19 H14 109.590 1.50 +J0N C16 C19 H15 109.590 1.50 +J0N C16 C19 H16 109.590 1.50 +J0N H14 C19 H15 109.322 1.87 +J0N H14 C19 H16 109.322 1.87 +J0N H15 C19 H16 109.322 1.87 +J0N C13 C22 H17 109.590 1.50 +J0N C13 C22 H18 109.590 1.50 +J0N C13 C22 H19 109.590 1.50 +J0N H17 C22 H18 109.322 1.87 +J0N H17 C22 H19 109.322 1.87 +J0N H18 C22 H19 109.322 1.87 +J0N C13 C17 C16 108.000 1.50 +J0N C13 C17 C18 126.000 3.00 +J0N C16 C17 C18 126.000 3.00 +J0N C17 C18 H20 109.590 1.50 +J0N C17 C18 H21 109.590 1.50 +J0N C17 C18 H22 109.590 1.50 +J0N H20 C18 H21 109.322 1.87 +J0N H20 C18 H22 109.322 1.87 +J0N H21 C18 H22 109.322 1.87 +J0N C10 S1 O1 107.403 1.50 +J0N C10 S1 O2 107.403 1.50 +J0N C10 S1 N3 108.409 1.50 +J0N O1 S1 O2 119.006 1.50 +J0N O1 S1 N3 107.150 1.50 +J0N O2 S1 N3 107.150 1.50 +J0N C11 C12 C7 121.323 1.50 +J0N C11 C12 H23 119.265 1.50 +J0N C7 C12 H23 119.412 1.50 +J0N C24 C23 N2 110.495 1.95 +J0N C24 C23 H24 109.615 1.50 +J0N C24 C23 H25 109.615 1.50 +J0N N2 C23 H24 109.418 1.50 +J0N N2 C23 H25 109.418 1.50 +J0N H24 C23 H25 107.988 1.50 +J0N C7 C24 C23 112.948 3.00 +J0N C7 C24 H26 109.203 1.50 +J0N C7 C24 H27 109.203 1.50 +J0N C23 C24 H26 108.769 1.50 +J0N C23 C24 H27 108.769 1.50 +J0N H26 C24 H27 107.848 1.76 +J0N S1 N3 H28 113.417 3.00 +J0N S1 N3 H29 113.417 3.00 +J0N H28 N3 H29 116.246 3.00 +J0N C6 N2 C23 122.230 3.00 +J0N CL1 IR1 N1 86.269 2.644 +J0N CL1 IR1 N2 86.269 2.644 +J0N CL1 IR1 C13 111.174 12.525 +J0N CL1 IR1 C14 94.525 2.281 +J0N CL1 IR1 C15 111.174 12.525 +J0N CL1 IR1 C16 145.975 12.669 +J0N CL1 IR1 C17 145.975 12.669 +J0N N1 IR1 N2 78.262 4.592 +J0N N1 IR1 C13 157.129 8.385 +J0N N1 IR1 C14 140.728 14.889 +J0N N1 IR1 C15 108.367 8.998 +J0N N1 IR1 C16 101.724 5.354 +J0N N1 IR1 C17 126.134 14.114 +J0N N2 IR1 C13 108.367 8.998 +J0N N2 IR1 C14 140.728 14.889 +J0N N2 IR1 C15 157.129 8.385 +J0N N2 IR1 C16 126.134 14.114 +J0N N2 IR1 C17 101.724 5.354 +J0N C13 IR1 C14 38.602 0.639 +J0N C13 IR1 C15 64.863 0.599 +J0N C13 IR1 C16 64.973 0.789 +J0N C13 IR1 C17 38.793 0.643 +J0N C14 IR1 C15 38.602 0.639 +J0N C14 IR1 C16 64.775 0.709 +J0N C14 IR1 C17 64.775 0.709 +J0N C15 IR1 C16 38.793 0.643 +J0N C15 IR1 C17 64.973 0.789 +J0N C16 IR1 C17 38.821 0.556 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J0N const_37 N1 C1 C2 C3 0.000 0.0 1 +J0N const_40 H1 C1 C2 H5 0.000 0.0 1 +J0N const_55 C2 C1 N1 C5 0.000 0.0 1 +J0N const_17 C11 C12 C7 C8 0.000 0.0 1 +J0N const_20 H23 C12 C7 C24 0.000 0.0 1 +J0N sp2_sp3_8 C8 C7 C24 C23 -90.000 20.0 6 +J0N sp2_sp2_65 C5 C6 N2 C23 180.000 5.0 2 +J0N const_21 C17 C13 C14 C15 0.000 0.0 1 +J0N const_24 C22 C13 C14 C21 0.000 0.0 1 +J0N sp2_sp3_13 C14 C13 C22 H17 150.000 20.0 6 +J0N const_67 C14 C13 C17 C16 0.000 0.0 1 +J0N const_70 C22 C13 C17 C18 0.000 0.0 1 +J0N sp2_sp3_19 C13 C14 C21 H8 150.000 20.0 6 +J0N const_25 C13 C14 C15 C16 0.000 0.0 1 +J0N const_28 C21 C14 C15 C20 0.000 0.0 1 +J0N sp2_sp3_25 C14 C15 C20 H11 150.000 20.0 6 +J0N const_29 C14 C15 C16 C17 0.000 0.0 1 +J0N const_32 C20 C15 C16 C19 0.000 0.0 1 +J0N sp2_sp3_31 C15 C16 C19 H14 150.000 20.0 6 +J0N const_33 C15 C16 C17 C13 0.000 0.0 1 +J0N const_36 C19 C16 C17 C18 0.000 0.0 1 +J0N const_45 C2 C3 C4 C5 0.000 0.0 1 +J0N const_48 H2 C3 C4 H3 0.000 0.0 1 +J0N const_41 C1 C2 C3 C4 0.000 0.0 1 +J0N const_44 H5 C2 C3 H2 0.000 0.0 1 +J0N sp2_sp3_37 C13 C17 C18 H20 150.000 20.0 6 +J0N sp3_sp3_2 H28 N3 S1 O1 -60.000 10.0 3 +J0N sp3_sp3_7 N2 C23 C24 C7 180.000 10.0 3 +J0N sp2_sp3_44 C6 N2 C23 C24 120.000 20.0 6 +J0N const_49 C3 C4 C5 N1 0.000 0.0 1 +J0N const_52 H3 C4 C5 C6 0.000 0.0 1 +J0N const_57 C10 C11 C12 C7 0.000 0.0 1 +J0N const_60 H4 C11 C12 H23 0.000 0.0 1 +J0N const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +J0N const_sp2_sp2_4 S1 C10 C11 H4 0.000 0.0 1 +J0N const_53 C4 C5 N1 C1 0.000 0.0 1 +J0N sp2_sp2_61 C4 C5 C6 N2 180.000 5.0 2 +J0N sp2_sp2_64 N1 C5 C6 O3 180.000 5.0 2 +J0N sp2_sp3_1 C11 C10 S1 O1 150.000 20.0 6 +J0N const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +J0N const_sp2_sp2_8 S1 C10 C9 H6 0.000 0.0 1 +J0N const_sp2_sp2_9 C7 C8 C9 C10 0.000 0.0 1 +J0N const_12 H7 C8 C9 H6 0.000 0.0 1 +J0N const_13 C12 C7 C8 C9 0.000 0.0 1 +J0N const_16 C24 C7 C8 H7 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J0N chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J0N plan-1 C1 0.020 +J0N plan-1 C2 0.020 +J0N plan-1 C3 0.020 +J0N plan-1 C4 0.020 +J0N plan-1 C5 0.020 +J0N plan-1 C6 0.020 +J0N plan-1 H1 0.020 +J0N plan-1 H2 0.020 +J0N plan-1 H3 0.020 +J0N plan-1 H5 0.020 +J0N plan-1 N1 0.020 +J0N plan-2 C10 0.020 +J0N plan-2 C11 0.020 +J0N plan-2 C12 0.020 +J0N plan-2 C24 0.020 +J0N plan-2 C7 0.020 +J0N plan-2 C8 0.020 +J0N plan-2 C9 0.020 +J0N plan-2 H23 0.020 +J0N plan-2 H4 0.020 +J0N plan-2 H6 0.020 +J0N plan-2 H7 0.020 +J0N plan-2 S1 0.020 +J0N plan-3 C13 0.020 +J0N plan-3 C14 0.020 +J0N plan-3 C15 0.020 +J0N plan-3 C16 0.020 +J0N plan-3 C17 0.020 +J0N plan-3 C18 0.020 +J0N plan-3 C19 0.020 +J0N plan-3 C20 0.020 +J0N plan-3 C21 0.020 +J0N plan-3 C22 0.020 +J0N plan-4 C5 0.020 +J0N plan-4 C6 0.020 +J0N plan-4 N2 0.020 +J0N plan-4 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J0N ring-1 C1 YES +J0N ring-1 C3 YES +J0N ring-1 C4 YES +J0N ring-1 C2 YES +J0N ring-1 N1 YES +J0N ring-1 C5 YES +J0N ring-2 C11 YES +J0N ring-2 C10 YES +J0N ring-2 C9 YES +J0N ring-2 C8 YES +J0N ring-2 C7 YES +J0N ring-2 C12 YES +J0N ring-3 C13 YES +J0N ring-3 C14 YES +J0N ring-3 C15 YES +J0N ring-3 C16 YES +J0N ring-3 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J0N acedrg 290 "dictionary generator" +J0N acedrg_database 12 "data source" +J0N rdkit 2019.09.1 "Chemoinformatics tool" +J0N servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J0N servalcat 0.4.62 'optimization tool' diff --git a/j/J1R.cif b/j/J1R.cif new file mode 100644 index 0000000000..b47a08398f --- /dev/null +++ b/j/J1R.cif @@ -0,0 +1,625 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J1R J1R "(1R,19R) cobalt tetradehydrocorrin" NON-POLYMER 76 41 . + +data_comp_J1R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J1R CO CO CO CO 1.00 9.564 2.612 14.962 +J1R O1B O1B O OC -1 10.827 8.307 15.591 +J1R CGB CGB C C 0 11.021 8.649 14.405 +J1R O2B O2B O O 0 10.229 9.349 13.741 +J1R CBB CBB C CH2 0 12.305 8.181 13.725 +J1R CAB CAB C CH2 0 12.138 6.966 12.817 +J1R C3B C3B C CR5 0 11.911 5.665 13.545 +J1R C2B C2B C CR5 0 12.875 4.811 14.019 +J1R CMB CMB C CH3 0 14.365 5.003 13.904 +J1R C1B C1B C CR5 0 12.228 3.754 14.612 +J1R NB NB N NRD5 -1 10.893 3.949 14.506 +J1R C4B C4B C CR5 0 10.683 5.117 13.862 +J1R CHB CHB C C1 0 9.381 5.594 13.597 +J1R CHA CHA C C1 0 12.751 2.586 15.252 +J1R C4A C4A C CR5 0 12.047 1.494 15.808 +J1R NA NA N NRD5 0 10.753 1.513 16.014 +J1R C3A C3A C CR5 0 12.599 0.181 16.187 +J1R C6A C6A C CH3 0 14.008 -0.289 15.937 +J1R C2A C2A C CR5 0 11.583 -0.516 16.752 +J1R C5A C5A C CH3 0 11.679 -1.864 17.416 +J1R C1A C1A C CT 0 10.279 0.256 16.623 +J1R CAA CAA C CH3 0 9.774 0.730 17.987 +J1R C4D C4D C CT 0 9.169 -0.256 15.618 +J1R ND ND N NRD5 0 8.542 0.984 15.125 +J1R CAD CAD C CH3 0 9.685 -0.890 14.325 +J1R C3D C3D C CR5 0 7.955 -0.997 16.157 +J1R C6D C6D C CH3 0 8.014 -2.419 16.650 +J1R C2D C2D C CR5 0 6.859 -0.200 16.109 +J1R C5D C5D C CH3 0 5.516 -0.433 16.748 +J1R C1D C1D C CR5 0 7.250 0.991 15.336 +J1R CHC CHC C C1 0 6.410 2.044 14.908 +J1R C4C C4C C CR5 0 6.781 3.340 14.430 +J1R C3C C3C C CR5 0 6.007 4.410 14.054 +J1R CMC CMC C CH3 0 4.502 4.472 14.048 +J1R NC NC N NRD5 0 8.085 3.681 14.298 +J1R C1C C1C C CR5 0 8.149 4.948 13.837 +J1R C2C C2C C CR5 0 6.860 5.419 13.687 +J1R CAC CAC C CH2 0 6.478 6.792 13.197 +J1R CBD CBD C CH2 0 6.336 6.896 11.681 +J1R CGD CGD C C 0 6.010 8.297 11.171 +J1R O2C O2C O OC -1 4.816 8.662 11.184 +J1R O1C O1C O O 0 6.954 9.008 10.766 +J1R H2 H2 H H 0 12.666 8.927 13.192 +J1R H3 H3 H H 0 12.968 7.967 14.421 +J1R H4 H4 H H 0 11.382 7.132 12.213 +J1R H5 H5 H H 0 12.933 6.889 12.246 +J1R H6 H6 H H 0 14.822 4.462 14.568 +J1R H7 H7 H H 0 14.591 5.935 14.053 +J1R H8 H8 H H 0 14.659 4.738 13.017 +J1R H9 H9 H H 0 9.327 6.456 13.208 +J1R H10 H10 H H 0 13.697 2.523 15.264 +J1R H11 H11 H H 0 14.310 -0.840 16.673 +J1R H12 H12 H H 0 14.602 0.470 15.857 +J1R H13 H13 H H 0 14.037 -0.805 15.117 +J1R H14 H14 H H 0 10.854 -2.071 17.874 +J1R H15 H15 H H 0 12.403 -1.859 18.057 +J1R H16 H16 H H 0 11.851 -2.542 16.748 +J1R H17 H17 H H 0 9.432 -0.013 18.479 +J1R H18 H18 H H 0 9.078 1.373 17.868 +J1R H19 H19 H H 0 10.491 1.128 18.477 +J1R H20 H20 H H 0 10.130 -1.710 14.524 +J1R H21 H21 H H 0 10.299 -0.297 13.898 +J1R H22 H22 H H 0 8.953 -1.065 13.737 +J1R H23 H23 H H 0 7.680 -2.464 17.556 +J1R H24 H24 H H 0 8.923 -2.741 16.630 +J1R H25 H25 H H 0 7.468 -2.980 16.082 +J1R H26 H26 H H 0 5.299 -1.377 16.733 +J1R H27 H27 H H 0 4.830 0.048 16.263 +J1R H28 H28 H H 0 5.535 -0.124 17.666 +J1R H29 H29 H H 0 5.477 1.892 14.987 +J1R H30 H30 H H 0 4.133 3.575 14.034 +J1R H31 H31 H H 0 4.193 4.948 13.261 +J1R H32 H32 H H 0 4.192 4.934 14.845 +J1R H33 H33 H H 0 5.633 7.071 13.613 +J1R H34 H34 H H 0 7.158 7.439 13.491 +J1R H35 H35 H H 0 7.177 6.599 11.263 +J1R H36 H36 H H 0 5.626 6.282 11.386 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J1R O1B O(CCO) +J1R CGB C(CCHH)(O)2 +J1R O2B O(CCO) +J1R CBB C(CC[5a]HH)(COO)(H)2 +J1R CAB C(C[5a]C[5a]2)(CCHH)(H)2 +J1R C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +J1R C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +J1R CMB C(C[5a]C[5a]2)(H)3 +J1R C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +J1R NB N[5a](C[5a]C[5a]C)2{2|C<4>} +J1R C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +J1R CHB C(C[5a]C[5a]N[5a])2(H) +J1R CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +J1R C4A C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){3|C<4>} +J1R NA N[5](C[5]C[5]2C)(C[5]C[5]C){1|C<3>,1|N<2>,3|C<4>} +J1R C3A C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>} +J1R C6A C(C[5]C[5]2)(H)3 +J1R C2A C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(CH3){1|C<4>,1|N<2>,2|C<3>} +J1R C5A C(C[5]C[5]2)(H)3 +J1R C1A C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(N[5]C[5])(CH3){2|C<4>,3|C<3>} +J1R CAA C(C[5]C[5]2N[5])(H)3 +J1R C4D C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(N[5]C[5])(CH3){2|C<4>,3|C<3>} +J1R ND N[5](C[5]C[5]2C)(C[5]C[5]C){1|C<3>,1|N<2>,3|C<4>} +J1R CAD C(C[5]C[5]2N[5])(H)3 +J1R C3D C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(CH3){1|C<4>,1|N<2>,2|C<3>} +J1R C6D C(C[5]C[5]2)(H)3 +J1R C2D C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>} +J1R C5D C(C[5]C[5]2)(H)3 +J1R C1D C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){3|C<4>} +J1R CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +J1R C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +J1R C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +J1R CMC C(C[5a]C[5a]2)(H)3 +J1R NC N[5a](C[5a]C[5a]C)2{2|C<4>} +J1R C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +J1R C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +J1R CAC C(C[5a]C[5a]2)(CCHH)(H)2 +J1R CBD C(CC[5a]HH)(COO)(H)2 +J1R CGD C(CCHH)(O)2 +J1R O2C O(CCO) +J1R O1C O(CCO) +J1R H2 H(CCCH) +J1R H3 H(CCCH) +J1R H4 H(CC[5a]CH) +J1R H5 H(CC[5a]CH) +J1R H6 H(CC[5a]HH) +J1R H7 H(CC[5a]HH) +J1R H8 H(CC[5a]HH) +J1R H9 H(CC[5a]2) +J1R H10 H(CC[5a]C[5]) +J1R H11 H(CC[5]HH) +J1R H12 H(CC[5]HH) +J1R H13 H(CC[5]HH) +J1R H14 H(CC[5]HH) +J1R H15 H(CC[5]HH) +J1R H16 H(CC[5]HH) +J1R H17 H(CC[5]HH) +J1R H18 H(CC[5]HH) +J1R H19 H(CC[5]HH) +J1R H20 H(CC[5]HH) +J1R H21 H(CC[5]HH) +J1R H22 H(CC[5]HH) +J1R H23 H(CC[5]HH) +J1R H24 H(CC[5]HH) +J1R H25 H(CC[5]HH) +J1R H26 H(CC[5]HH) +J1R H27 H(CC[5]HH) +J1R H28 H(CC[5]HH) +J1R H29 H(CC[5a]C[5]) +J1R H30 H(CC[5a]HH) +J1R H31 H(CC[5a]HH) +J1R H32 H(CC[5a]HH) +J1R H33 H(CC[5a]CH) +J1R H34 H(CC[5a]CH) +J1R H35 H(CCCH) +J1R H36 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J1R NB CO SING n 1.95 0.03 1.95 0.03 +J1R NC CO SING n 1.95 0.03 1.95 0.03 +J1R CO NA SING n 1.95 0.03 1.95 0.03 +J1R CO ND SING n 1.95 0.03 1.95 0.03 +J1R CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +J1R CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 +J1R CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +J1R CAC CBD SINGLE n 1.526 0.0100 1.526 0.0100 +J1R CAB C3B SINGLE n 1.502 0.0100 1.502 0.0100 +J1R CBB CAB SINGLE n 1.526 0.0100 1.526 0.0100 +J1R CGB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 +J1R C2C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +J1R C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +J1R C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 +J1R C4B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +J1R CHB C1C SINGLE n 1.393 0.0200 1.393 0.0200 +J1R C1C C2C SINGLE y 1.374 0.0147 1.374 0.0147 +J1R C3C C2C DOUBLE y 1.361 0.0149 1.361 0.0149 +J1R C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +J1R NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +J1R C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +J1R NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +J1R CGB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +J1R O1B CGB SINGLE n 1.249 0.0161 1.249 0.0161 +J1R C3C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +J1R C4C C3C SINGLE y 1.361 0.0165 1.361 0.0165 +J1R C4D CAD SINGLE n 1.522 0.0100 1.522 0.0100 +J1R C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +J1R C1B CHA DOUBLE n 1.411 0.0200 1.411 0.0200 +J1R C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +J1R CHC C4C DOUBLE n 1.411 0.0200 1.411 0.0200 +J1R CHA C4A SINGLE n 1.391 0.0200 1.391 0.0200 +J1R C1D CHC SINGLE n 1.391 0.0200 1.391 0.0200 +J1R C4A NA DOUBLE n 1.317 0.0200 1.317 0.0200 +J1R C4A C3A SINGLE n 1.449 0.0200 1.449 0.0200 +J1R NA C1A SINGLE n 1.473 0.0121 1.473 0.0121 +J1R ND C1D DOUBLE n 1.317 0.0200 1.317 0.0200 +J1R C4D ND SINGLE n 1.473 0.0121 1.473 0.0121 +J1R C2D C1D SINGLE n 1.449 0.0200 1.449 0.0200 +J1R C4D C3D SINGLE n 1.510 0.0100 1.510 0.0100 +J1R C1A C4D SINGLE n 1.551 0.0147 1.551 0.0147 +J1R C3A C6A SINGLE n 1.493 0.0122 1.493 0.0122 +J1R C3A C2A DOUBLE n 1.346 0.0100 1.346 0.0100 +J1R C3D C2D DOUBLE n 1.346 0.0100 1.346 0.0100 +J1R C2D C5D SINGLE n 1.493 0.0122 1.493 0.0122 +J1R C3D C6D SINGLE n 1.498 0.0100 1.498 0.0100 +J1R C2A C1A SINGLE n 1.510 0.0100 1.510 0.0100 +J1R C1A CAA SINGLE n 1.522 0.0100 1.522 0.0100 +J1R C2A C5A SINGLE n 1.498 0.0100 1.498 0.0100 +J1R CBB H2 SINGLE n 1.092 0.0100 0.985 0.0125 +J1R CBB H3 SINGLE n 1.092 0.0100 0.985 0.0125 +J1R CAB H4 SINGLE n 1.092 0.0100 0.983 0.0149 +J1R CAB H5 SINGLE n 1.092 0.0100 0.983 0.0149 +J1R CMB H6 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CMB H7 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CMB H8 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CHB H9 SINGLE n 1.085 0.0150 0.948 0.0107 +J1R CHA H10 SINGLE n 1.085 0.0150 0.953 0.0193 +J1R C6A H11 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C6A H12 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C6A H13 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C5A H14 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C5A H15 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C5A H16 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R CAA H17 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAA H18 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAA H19 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAD H20 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAD H21 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R CAD H22 SINGLE n 1.092 0.0100 0.954 0.0200 +J1R C6D H23 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C6D H24 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C6D H25 SINGLE n 1.092 0.0100 0.967 0.0151 +J1R C5D H26 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C5D H27 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R C5D H28 SINGLE n 1.092 0.0100 0.969 0.0149 +J1R CHC H29 SINGLE n 1.085 0.0150 0.953 0.0193 +J1R CMC H30 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CMC H31 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CMC H32 SINGLE n 1.092 0.0100 0.971 0.0135 +J1R CAC H33 SINGLE n 1.092 0.0100 0.983 0.0149 +J1R CAC H34 SINGLE n 1.092 0.0100 0.983 0.0149 +J1R CBD H35 SINGLE n 1.092 0.0100 0.985 0.0125 +J1R CBD H36 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J1R O2B CGB CBB 117.968 3.00 +J1R O2B CGB O1B 124.063 1.82 +J1R CBB CGB O1B 117.968 3.00 +J1R CAB CBB CGB 114.716 3.00 +J1R CAB CBB H2 108.790 1.50 +J1R CAB CBB H3 108.790 1.50 +J1R CGB CBB H2 108.586 1.50 +J1R CGB CBB H3 108.586 1.50 +J1R H2 CBB H3 107.505 1.50 +J1R C3B CAB CBB 113.932 3.00 +J1R C3B CAB H4 109.001 1.50 +J1R C3B CAB H5 109.001 1.50 +J1R CBB CAB H4 108.631 1.50 +J1R CBB CAB H5 108.631 1.50 +J1R H4 CAB H5 107.419 2.31 +J1R CAB C3B C4B 125.377 3.00 +J1R CAB C3B C2B 125.990 1.50 +J1R C4B C3B C2B 108.632 3.00 +J1R C3B C2B CMB 124.744 3.00 +J1R C3B C2B C1B 108.632 3.00 +J1R CMB C2B C1B 126.624 1.50 +J1R C2B CMB H6 109.572 1.50 +J1R C2B CMB H7 109.572 1.50 +J1R C2B CMB H8 109.572 1.50 +J1R H6 CMB H7 109.322 1.87 +J1R H6 CMB H8 109.322 1.87 +J1R H7 CMB H8 109.322 1.87 +J1R C2B C1B NB 108.743 1.50 +J1R C2B C1B CHA 128.506 3.00 +J1R NB C1B CHA 122.751 3.00 +J1R C4B NB C1B 105.249 3.00 +J1R C3B C4B CHB 128.506 3.00 +J1R C3B C4B NB 108.743 1.50 +J1R CHB C4B NB 122.751 3.00 +J1R C4B CHB C1C 124.237 3.00 +J1R C4B CHB H9 117.882 3.00 +J1R C1C CHB H9 117.882 3.00 +J1R C1B CHA C4A 127.798 1.50 +J1R C1B CHA H10 115.960 3.00 +J1R C4A CHA H10 116.242 1.50 +J1R CHA C4A NA 124.373 3.00 +J1R CHA C4A C3A 124.661 1.50 +J1R NA C4A C3A 110.965 3.00 +J1R C4A NA C1A 108.128 3.00 +J1R C4A C3A C6A 125.299 1.50 +J1R C4A C3A C2A 107.506 3.00 +J1R C6A C3A C2A 127.194 1.77 +J1R C3A C6A H11 109.573 1.50 +J1R C3A C6A H12 109.573 1.50 +J1R C3A C6A H13 109.573 1.50 +J1R H11 C6A H12 109.306 2.10 +J1R H11 C6A H13 109.306 2.10 +J1R H12 C6A H13 109.306 2.10 +J1R C3A C2A C1A 110.429 3.00 +J1R C3A C2A C5A 127.316 2.08 +J1R C1A C2A C5A 122.267 3.00 +J1R C2A C5A H14 109.597 1.50 +J1R C2A C5A H15 109.597 1.50 +J1R C2A C5A H16 109.597 1.50 +J1R H14 C5A H15 109.306 2.10 +J1R H14 C5A H16 109.306 2.10 +J1R H15 C5A H16 109.306 2.10 +J1R NA C1A C4D 108.813 3.00 +J1R NA C1A C2A 104.553 3.00 +J1R NA C1A CAA 109.659 3.00 +J1R C4D C1A C2A 112.049 3.00 +J1R C4D C1A CAA 113.530 3.00 +J1R C2A C1A CAA 111.549 3.00 +J1R C1A CAA H17 109.669 1.50 +J1R C1A CAA H18 109.669 1.50 +J1R C1A CAA H19 109.669 1.50 +J1R H17 CAA H18 109.496 2.13 +J1R H17 CAA H19 109.496 2.13 +J1R H18 CAA H19 109.496 2.13 +J1R CAD C4D ND 109.659 3.00 +J1R CAD C4D C3D 111.549 3.00 +J1R CAD C4D C1A 113.530 3.00 +J1R ND C4D C3D 104.553 3.00 +J1R ND C4D C1A 108.813 3.00 +J1R C3D C4D C1A 112.049 3.00 +J1R C1D ND C4D 108.128 3.00 +J1R C4D CAD H20 109.669 1.50 +J1R C4D CAD H21 109.669 1.50 +J1R C4D CAD H22 109.669 1.50 +J1R H20 CAD H21 109.496 2.13 +J1R H20 CAD H22 109.496 2.13 +J1R H21 CAD H22 109.496 2.13 +J1R C4D C3D C2D 110.429 3.00 +J1R C4D C3D C6D 122.267 3.00 +J1R C2D C3D C6D 127.316 2.08 +J1R C3D C6D H23 109.597 1.50 +J1R C3D C6D H24 109.597 1.50 +J1R C3D C6D H25 109.597 1.50 +J1R H23 C6D H24 109.306 2.10 +J1R H23 C6D H25 109.306 2.10 +J1R H24 C6D H25 109.306 2.10 +J1R C1D C2D C3D 107.506 3.00 +J1R C1D C2D C5D 125.299 1.50 +J1R C3D C2D C5D 127.194 1.77 +J1R C2D C5D H26 109.573 1.50 +J1R C2D C5D H27 109.573 1.50 +J1R C2D C5D H28 109.573 1.50 +J1R H26 C5D H27 109.306 2.10 +J1R H26 C5D H28 109.306 2.10 +J1R H27 C5D H28 109.306 2.10 +J1R CHC C1D ND 124.373 3.00 +J1R CHC C1D C2D 124.661 1.50 +J1R ND C1D C2D 110.965 3.00 +J1R C4C CHC C1D 127.798 1.50 +J1R C4C CHC H29 115.960 3.00 +J1R C1D CHC H29 116.242 1.50 +J1R C3C C4C NC 108.743 1.50 +J1R C3C C4C CHC 128.506 3.00 +J1R NC C4C CHC 122.751 3.00 +J1R C2C C3C CMC 124.744 3.00 +J1R C2C C3C C4C 108.632 3.00 +J1R CMC C3C C4C 126.624 1.50 +J1R C3C CMC H30 109.572 1.50 +J1R C3C CMC H31 109.572 1.50 +J1R C3C CMC H32 109.572 1.50 +J1R H30 CMC H31 109.322 1.87 +J1R H30 CMC H32 109.322 1.87 +J1R H31 CMC H32 109.322 1.87 +J1R C1C NC C4C 105.249 3.00 +J1R CHB C1C C2C 128.506 3.00 +J1R CHB C1C NC 122.751 3.00 +J1R C2C C1C NC 108.743 1.50 +J1R CAC C2C C1C 125.377 3.00 +J1R CAC C2C C3C 125.990 1.50 +J1R C1C C2C C3C 108.632 3.00 +J1R CBD CAC C2C 113.932 3.00 +J1R CBD CAC H33 108.631 1.50 +J1R CBD CAC H34 108.631 1.50 +J1R C2C CAC H33 109.001 1.50 +J1R C2C CAC H34 109.001 1.50 +J1R H33 CAC H34 107.419 2.31 +J1R CGD CBD CAC 114.716 3.00 +J1R CGD CBD H35 108.586 1.50 +J1R CGD CBD H36 108.586 1.50 +J1R CAC CBD H35 108.790 1.50 +J1R CAC CBD H36 108.790 1.50 +J1R H35 CBD H36 107.505 1.50 +J1R O1C CGD O2C 124.063 1.82 +J1R O1C CGD CBD 117.968 3.00 +J1R O2C CGD CBD 117.968 3.00 +J1R NB CO NC 90.035 6.162 +J1R NB CO NA 90.035 6.162 +J1R NB CO ND 180.0 9.667 +J1R NC CO NA 180.0 9.667 +J1R NC CO ND 90.035 6.162 +J1R NA CO ND 90.035 6.162 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J1R sp2_sp2_47 C3B C4B CHB C1C 180.000 5.0 2 +J1R sp2_sp2_50 NB C4B CHB H9 180.000 5.0 2 +J1R sp2_sp2_51 C2C C1C CHB C4B 180.000 5.0 2 +J1R sp2_sp2_54 NC C1C CHB H9 180.000 5.0 2 +J1R sp2_sp2_65 C3A C4A CHA C1B 180.000 5.0 2 +J1R sp2_sp2_68 NA C4A CHA H10 180.000 5.0 2 +J1R sp2_sp2_1 C3A C4A NA C1A 0.000 5.0 1 +J1R sp2_sp2_73 C2A C3A C4A NA 0.000 5.0 1 +J1R sp2_sp2_76 C6A C3A C4A CHA 0.000 5.0 1 +J1R sp2_sp3_3 C4A NA C1A CAA -120.000 20.0 6 +J1R sp2_sp3_55 C4A C3A C6A H11 150.000 20.0 6 +J1R sp2_sp2_3 C1A C2A C3A C4A 0.000 5.0 1 +J1R sp2_sp2_6 C5A C2A C3A C6A 0.000 5.0 1 +J1R sp2_sp3_73 C3A C2A C5A H14 150.000 20.0 6 +J1R sp2_sp3_9 C5A C2A C1A CAA 60.000 20.0 6 +J1R sp3_sp3_37 NA C1A CAA H17 180.000 10.0 3 +J1R sp3_sp3_34 CAA C1A C4D CAD -60.000 10.0 3 +J1R sp2_sp3_38 O2B CGB CBB CAB 120.000 20.0 6 +J1R sp2_sp3_11 C1D ND C4D CAD 120.000 20.0 6 +J1R sp3_sp3_19 ND C4D CAD H20 180.000 10.0 3 +J1R sp2_sp3_53 C6D C3D C4D CAD -60.000 20.0 6 +J1R sp2_sp2_33 C2D C1D ND C4D 0.000 5.0 1 +J1R sp2_sp3_67 C4D C3D C6D H23 150.000 20.0 6 +J1R sp2_sp2_39 C1D C2D C3D C4D 0.000 5.0 1 +J1R sp2_sp2_42 C5D C2D C3D C6D 0.000 5.0 1 +J1R sp2_sp3_61 C1D C2D C5D H26 150.000 20.0 6 +J1R sp2_sp2_35 ND C1D C2D C3D 0.000 5.0 1 +J1R sp2_sp2_38 CHC C1D C2D C5D 0.000 5.0 1 +J1R sp2_sp2_69 C2D C1D CHC C4C 180.000 5.0 2 +J1R sp2_sp2_72 ND C1D CHC H29 180.000 5.0 2 +J1R sp2_sp2_61 C3C C4C CHC C1D 180.000 5.0 2 +J1R sp2_sp2_64 NC C4C CHC H29 180.000 5.0 2 +J1R const_19 C2C C3C C4C NC 0.000 0.0 1 +J1R const_22 CMC C3C C4C CHC 0.000 0.0 1 +J1R const_59 C3C C4C NC C1C 0.000 0.0 1 +J1R sp2_sp3_43 C2C C3C CMC H30 150.000 20.0 6 +J1R const_23 C1C C2C C3C C4C 0.000 0.0 1 +J1R const_26 CAC C2C C3C CMC 0.000 0.0 1 +J1R const_31 C2C C1C NC C4C 0.000 0.0 1 +J1R const_27 NC C1C C2C C3C 0.000 0.0 1 +J1R const_30 CHB C1C C2C CAC 0.000 0.0 1 +J1R sp2_sp3_26 C1C C2C CAC CBD -90.000 20.0 6 +J1R sp3_sp3_1 C2C CAC CBD CGD 180.000 10.0 3 +J1R sp2_sp3_14 O1C CGD CBD CAC 120.000 20.0 6 +J1R sp3_sp3_10 C3B CAB CBB CGB 180.000 10.0 3 +J1R sp2_sp3_20 C4B C3B CAB CBB -90.000 20.0 6 +J1R const_sp2_sp2_7 C2B C3B C4B NB 0.000 0.0 1 +J1R const_10 CAB C3B C4B CHB 0.000 0.0 1 +J1R const_43 C1B C2B C3B C4B 0.000 0.0 1 +J1R const_46 CMB C2B C3B CAB 0.000 0.0 1 +J1R sp2_sp3_31 C3B C2B CMB H6 150.000 20.0 6 +J1R const_15 NB C1B C2B C3B 0.000 0.0 1 +J1R const_18 CHA C1B C2B CMB 0.000 0.0 1 +J1R sp2_sp2_55 C2B C1B CHA C4A 180.000 5.0 2 +J1R sp2_sp2_58 NB C1B CHA H10 180.000 5.0 2 +J1R const_13 C2B C1B NB C4B 0.000 0.0 1 +J1R const_11 C3B C4B NB C1B 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J1R chir_1 C1A NA C4D C2A negative +J1R chir_2 C4D ND C1A C3D negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J1R plan-1 C1B 0.020 +J1R plan-1 C2B 0.020 +J1R plan-1 C3B 0.020 +J1R plan-1 C4B 0.020 +J1R plan-1 CAB 0.020 +J1R plan-1 CHA 0.020 +J1R plan-1 CHB 0.020 +J1R plan-1 CMB 0.020 +J1R plan-1 NB 0.020 +J1R plan-2 C1C 0.020 +J1R plan-2 C2C 0.020 +J1R plan-2 C3C 0.020 +J1R plan-2 C4C 0.020 +J1R plan-2 CAC 0.020 +J1R plan-2 CHB 0.020 +J1R plan-2 CHC 0.020 +J1R plan-2 CMC 0.020 +J1R plan-2 NC 0.020 +J1R plan-3 CBB 0.020 +J1R plan-3 CGB 0.020 +J1R plan-3 O1B 0.020 +J1R plan-3 O2B 0.020 +J1R plan-4 C1C 0.020 +J1R plan-4 C4B 0.020 +J1R plan-4 CHB 0.020 +J1R plan-4 H9 0.020 +J1R plan-5 C1B 0.020 +J1R plan-5 C4A 0.020 +J1R plan-5 CHA 0.020 +J1R plan-5 H10 0.020 +J1R plan-6 C3A 0.020 +J1R plan-6 C4A 0.020 +J1R plan-6 CHA 0.020 +J1R plan-6 NA 0.020 +J1R plan-7 C2A 0.020 +J1R plan-7 C3A 0.020 +J1R plan-7 C4A 0.020 +J1R plan-7 C6A 0.020 +J1R plan-8 C1A 0.020 +J1R plan-8 C2A 0.020 +J1R plan-8 C3A 0.020 +J1R plan-8 C5A 0.020 +J1R plan-9 C2D 0.020 +J1R plan-9 C3D 0.020 +J1R plan-9 C4D 0.020 +J1R plan-9 C6D 0.020 +J1R plan-10 C1D 0.020 +J1R plan-10 C2D 0.020 +J1R plan-10 C3D 0.020 +J1R plan-10 C5D 0.020 +J1R plan-11 C1D 0.020 +J1R plan-11 C2D 0.020 +J1R plan-11 CHC 0.020 +J1R plan-11 ND 0.020 +J1R plan-12 C1D 0.020 +J1R plan-12 C4C 0.020 +J1R plan-12 CHC 0.020 +J1R plan-12 H29 0.020 +J1R plan-13 CBD 0.020 +J1R plan-13 CGD 0.020 +J1R plan-13 O1C 0.020 +J1R plan-13 O2C 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J1R ring-1 C3B YES +J1R ring-1 C2B YES +J1R ring-1 C1B YES +J1R ring-1 NB YES +J1R ring-1 C4B YES +J1R ring-2 C4A NO +J1R ring-2 NA NO +J1R ring-2 C3A NO +J1R ring-2 C2A NO +J1R ring-2 C1A NO +J1R ring-3 C4D NO +J1R ring-3 ND NO +J1R ring-3 C3D NO +J1R ring-3 C2D NO +J1R ring-3 C1D NO +J1R ring-4 C4C YES +J1R ring-4 C3C YES +J1R ring-4 NC YES +J1R ring-4 C1C YES +J1R ring-4 C2C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J1R acedrg 289 "dictionary generator" +J1R acedrg_database 12 "data source" +J1R rdkit 2019.09.1 "Chemoinformatics tool" +J1R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J1R servalcat 0.4.62 'optimization tool' diff --git a/j/J1S.cif b/j/J1S.cif new file mode 100644 index 0000000000..fc7119a1f3 --- /dev/null +++ b/j/J1S.cif @@ -0,0 +1,625 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J1S J1S "(1S,19S) cobalt tetradehydrocorrin" NON-POLYMER 76 41 . + +data_comp_J1S + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J1S CO CO CO CO 1.00 9.560 2.613 14.975 +J1S O1B O1B O OC -1 10.767 8.055 15.898 +J1S CGB CGB C C 0 11.035 8.560 14.788 +J1S O2B O2B O O 0 10.309 9.392 14.204 +J1S CBB CBB C CH2 0 12.329 8.134 14.100 +J1S CAB CAB C CH2 0 12.156 7.076 13.013 +J1S C3B C3B C CR5 0 11.926 5.682 13.538 +J1S C2B C2B C CR5 0 12.889 4.761 13.864 +J1S CMB CMB C CH3 0 14.378 4.964 13.754 +J1S C1B C1B C CR5 0 12.244 3.629 14.296 +J1S NB NB N NRD5 -1 10.904 3.848 14.249 +J1S C4B C4B C CR5 0 10.696 5.099 13.785 +J1S CHB CHB C C1 0 9.395 5.626 13.625 +J1S CHA CHA C C1 0 12.762 2.380 14.764 +J1S C4A C4A C CR5 0 12.045 1.289 15.289 +J1S NA NA N NRD5 0 10.755 1.162 15.151 +J1S C3A C3A C CR5 0 12.568 0.189 16.107 +J1S C6A C6A C CH3 0 13.920 0.141 16.761 +J1S C2A C2A C CR5 0 11.580 -0.735 16.176 +J1S C5A C5A C CH3 0 11.701 -2.136 16.712 +J1S C1A C1A C CT 0 10.286 -0.151 15.631 +J1S CAA CAA C CH3 0 9.856 -0.847 14.338 +J1S C4D C4D C CT 0 9.119 0.227 16.628 +J1S ND ND N NRD5 0 8.508 1.413 16.000 +J1S CAD CAD C CH3 0 9.556 0.758 17.995 +J1S C3D C3D C CR5 0 7.912 -0.689 16.751 +J1S C6D C6D C CH3 0 7.956 -2.023 17.446 +J1S C2D C2D C CR5 0 6.837 -0.120 16.153 +J1S C5D C5D C CH3 0 5.515 -0.760 15.833 +J1S C1D C1D C CR5 0 7.222 1.264 15.845 +J1S CHC CHC C C1 0 6.387 2.302 15.386 +J1S C4C C4C C CR5 0 6.772 3.524 14.748 +J1S C3C C3C C CR5 0 6.010 4.530 14.207 +J1S CMC CMC C CH3 0 4.506 4.600 14.169 +J1S NC NC N NRD5 0 8.084 3.835 14.582 +J1S C1C C1C C CR5 0 8.159 5.027 13.951 +J1S C2C C2C C CR5 0 6.874 5.474 13.713 +J1S CAC CAC C CH2 0 6.505 6.762 13.024 +J1S CBD CBD C CH2 0 6.424 6.642 11.505 +J1S CGD CGD C C 0 6.126 7.950 10.778 +J1S O2C O2C O OC -1 4.933 8.307 10.680 +J1S O1C O1C O O 0 7.090 8.597 10.319 +J1S H2 H2 H H 0 12.748 8.931 13.701 +J1S H3 H3 H H 0 12.947 7.787 14.784 +J1S H4 H4 H H 0 11.399 7.336 12.444 +J1S H5 H5 H H 0 12.950 7.085 12.435 +J1S H6 H6 H H 0 14.845 4.286 14.266 +J1S H7 H7 H H 0 14.618 5.838 14.101 +J1S H8 H8 H H 0 14.646 4.903 12.822 +J1S H9 H9 H H 0 9.346 6.491 13.244 +J1S H10 H10 H H 0 13.709 2.301 14.775 +J1S H11 H11 H H 0 13.842 -0.228 17.654 +J1S H12 H12 H H 0 14.289 1.034 16.823 +J1S H13 H13 H H 0 14.515 -0.415 16.236 +J1S H14 H14 H H 0 12.448 -2.581 16.288 +J1S H15 H15 H H 0 10.890 -2.631 16.536 +J1S H16 H16 H H 0 11.852 -2.104 17.666 +J1S H17 H17 H H 0 9.525 -1.719 14.537 +J1S H18 H18 H H 0 10.604 -0.921 13.749 +J1S H19 H19 H H 0 9.168 -0.340 13.914 +J1S H20 H20 H H 0 9.982 0.062 18.489 +J1S H21 H21 H H 0 8.794 1.067 18.480 +J1S H22 H22 H H 0 10.170 1.480 17.878 +J1S H23 H23 H H 0 8.855 -2.216 17.739 +J1S H24 H24 H H 0 7.669 -2.717 16.837 +J1S H25 H25 H H 0 7.367 -2.008 18.213 +J1S H26 H26 H H 0 5.655 -1.667 15.522 +J1S H27 H27 H H 0 5.064 -0.257 15.139 +J1S H28 H28 H H 0 4.961 -0.776 16.628 +J1S H29 H29 H H 0 5.453 2.148 15.457 +J1S H30 H30 H H 0 4.128 3.720 14.324 +J1S H31 H31 H H 0 4.212 4.917 13.299 +J1S H32 H32 H H 0 4.192 5.210 14.856 +J1S H33 H33 H H 0 5.642 7.087 13.362 +J1S H34 H34 H H 0 7.170 7.450 13.248 +J1S H35 H35 H H 0 7.279 6.285 11.170 +J1S H36 H36 H H 0 5.722 5.989 11.276 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J1S O1B O(CCO) +J1S CGB C(CCHH)(O)2 +J1S O2B O(CCO) +J1S CBB C(CC[5a]HH)(COO)(H)2 +J1S CAB C(C[5a]C[5a]2)(CCHH)(H)2 +J1S C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +J1S C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +J1S CMB C(C[5a]C[5a]2)(H)3 +J1S C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +J1S NB N[5a](C[5a]C[5a]C)2{2|C<4>} +J1S C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +J1S CHB C(C[5a]C[5a]N[5a])2(H) +J1S CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +J1S C4A C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){3|C<4>} +J1S NA N[5](C[5]C[5]2C)(C[5]C[5]C){1|C<3>,1|N<2>,3|C<4>} +J1S C3A C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>} +J1S C6A C(C[5]C[5]2)(H)3 +J1S C2A C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(CH3){1|C<4>,1|N<2>,2|C<3>} +J1S C5A C(C[5]C[5]2)(H)3 +J1S C1A C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(N[5]C[5])(CH3){2|C<4>,3|C<3>} +J1S CAA C(C[5]C[5]2N[5])(H)3 +J1S C4D C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(N[5]C[5])(CH3){2|C<4>,3|C<3>} +J1S ND N[5](C[5]C[5]2C)(C[5]C[5]C){1|C<3>,1|N<2>,3|C<4>} +J1S CAD C(C[5]C[5]2N[5])(H)3 +J1S C3D C[5](C[5]C[5]N[5]C)(C[5]C[5]C)(CH3){1|C<4>,1|N<2>,2|C<3>} +J1S C6D C(C[5]C[5]2)(H)3 +J1S C2D C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){2|C<4>} +J1S C5D C(C[5]C[5]2)(H)3 +J1S C1D C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){3|C<4>} +J1S CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +J1S C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +J1S C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +J1S CMC C(C[5a]C[5a]2)(H)3 +J1S NC N[5a](C[5a]C[5a]C)2{2|C<4>} +J1S C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +J1S C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +J1S CAC C(C[5a]C[5a]2)(CCHH)(H)2 +J1S CBD C(CC[5a]HH)(COO)(H)2 +J1S CGD C(CCHH)(O)2 +J1S O2C O(CCO) +J1S O1C O(CCO) +J1S H2 H(CCCH) +J1S H3 H(CCCH) +J1S H4 H(CC[5a]CH) +J1S H5 H(CC[5a]CH) +J1S H6 H(CC[5a]HH) +J1S H7 H(CC[5a]HH) +J1S H8 H(CC[5a]HH) +J1S H9 H(CC[5a]2) +J1S H10 H(CC[5a]C[5]) +J1S H11 H(CC[5]HH) +J1S H12 H(CC[5]HH) +J1S H13 H(CC[5]HH) +J1S H14 H(CC[5]HH) +J1S H15 H(CC[5]HH) +J1S H16 H(CC[5]HH) +J1S H17 H(CC[5]HH) +J1S H18 H(CC[5]HH) +J1S H19 H(CC[5]HH) +J1S H20 H(CC[5]HH) +J1S H21 H(CC[5]HH) +J1S H22 H(CC[5]HH) +J1S H23 H(CC[5]HH) +J1S H24 H(CC[5]HH) +J1S H25 H(CC[5]HH) +J1S H26 H(CC[5]HH) +J1S H27 H(CC[5]HH) +J1S H28 H(CC[5]HH) +J1S H29 H(CC[5a]C[5]) +J1S H30 H(CC[5a]HH) +J1S H31 H(CC[5a]HH) +J1S H32 H(CC[5a]HH) +J1S H33 H(CC[5a]CH) +J1S H34 H(CC[5a]CH) +J1S H35 H(CCCH) +J1S H36 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J1S NB CO SING n 1.96 0.05 1.96 0.05 +J1S NC CO SING n 1.96 0.05 1.96 0.05 +J1S CO NA SING n 1.96 0.05 1.96 0.05 +J1S CO ND SING n 1.96 0.05 1.96 0.05 +J1S CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +J1S CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 +J1S CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +J1S CAC CBD SINGLE n 1.526 0.0100 1.526 0.0100 +J1S CAB C3B SINGLE n 1.502 0.0100 1.502 0.0100 +J1S CBB CAB SINGLE n 1.526 0.0100 1.526 0.0100 +J1S C2C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +J1S CGB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 +J1S C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +J1S C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 +J1S C4B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +J1S CHB C1C SINGLE n 1.393 0.0200 1.393 0.0200 +J1S C1C C2C SINGLE y 1.374 0.0147 1.374 0.0147 +J1S C3C C2C DOUBLE y 1.361 0.0149 1.361 0.0149 +J1S NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +J1S C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +J1S NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 +J1S C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 +J1S CGB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +J1S O1B CGB SINGLE n 1.249 0.0161 1.249 0.0161 +J1S C3C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +J1S C4C C3C SINGLE y 1.361 0.0165 1.361 0.0165 +J1S C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +J1S C1A CAA SINGLE n 1.522 0.0100 1.522 0.0100 +J1S C1B CHA DOUBLE n 1.411 0.0200 1.411 0.0200 +J1S C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +J1S CHC C4C DOUBLE n 1.411 0.0200 1.411 0.0200 +J1S CHA C4A SINGLE n 1.391 0.0200 1.391 0.0200 +J1S C1D CHC SINGLE n 1.391 0.0200 1.391 0.0200 +J1S C4A NA DOUBLE n 1.317 0.0200 1.317 0.0200 +J1S NA C1A SINGLE n 1.473 0.0121 1.473 0.0121 +J1S C4A C3A SINGLE n 1.449 0.0200 1.449 0.0200 +J1S ND C1D DOUBLE n 1.317 0.0200 1.317 0.0200 +J1S C4D ND SINGLE n 1.473 0.0121 1.473 0.0121 +J1S C2D C1D SINGLE n 1.449 0.0200 1.449 0.0200 +J1S C2A C1A SINGLE n 1.510 0.0100 1.510 0.0100 +J1S C1A C4D SINGLE n 1.551 0.0147 1.551 0.0147 +J1S C3A C6A SINGLE n 1.493 0.0122 1.493 0.0122 +J1S C3A C2A DOUBLE n 1.346 0.0100 1.346 0.0100 +J1S C2A C5A SINGLE n 1.498 0.0100 1.498 0.0100 +J1S C2D C5D SINGLE n 1.493 0.0122 1.493 0.0122 +J1S C3D C2D DOUBLE n 1.346 0.0100 1.346 0.0100 +J1S C4D C3D SINGLE n 1.510 0.0100 1.510 0.0100 +J1S C4D CAD SINGLE n 1.522 0.0100 1.522 0.0100 +J1S C3D C6D SINGLE n 1.498 0.0100 1.498 0.0100 +J1S CBB H2 SINGLE n 1.092 0.0100 0.985 0.0125 +J1S CBB H3 SINGLE n 1.092 0.0100 0.985 0.0125 +J1S CAB H4 SINGLE n 1.092 0.0100 0.983 0.0149 +J1S CAB H5 SINGLE n 1.092 0.0100 0.983 0.0149 +J1S CMB H6 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CMB H7 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CMB H8 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CHB H9 SINGLE n 1.085 0.0150 0.948 0.0107 +J1S CHA H10 SINGLE n 1.085 0.0150 0.953 0.0193 +J1S C6A H11 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C6A H12 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C6A H13 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C5A H14 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C5A H15 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C5A H16 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S CAA H17 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAA H18 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAA H19 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAD H20 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAD H21 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S CAD H22 SINGLE n 1.092 0.0100 0.954 0.0200 +J1S C6D H23 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C6D H24 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C6D H25 SINGLE n 1.092 0.0100 0.967 0.0151 +J1S C5D H26 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C5D H27 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S C5D H28 SINGLE n 1.092 0.0100 0.969 0.0149 +J1S CHC H29 SINGLE n 1.085 0.0150 0.953 0.0193 +J1S CMC H30 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CMC H31 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CMC H32 SINGLE n 1.092 0.0100 0.971 0.0135 +J1S CAC H33 SINGLE n 1.092 0.0100 0.983 0.0149 +J1S CAC H34 SINGLE n 1.092 0.0100 0.983 0.0149 +J1S CBD H35 SINGLE n 1.092 0.0100 0.985 0.0125 +J1S CBD H36 SINGLE n 1.092 0.0100 0.985 0.0125 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J1S O2B CGB CBB 117.968 3.00 +J1S O2B CGB O1B 124.063 1.82 +J1S CBB CGB O1B 117.968 3.00 +J1S CAB CBB CGB 114.716 3.00 +J1S CAB CBB H2 108.790 1.50 +J1S CAB CBB H3 108.790 1.50 +J1S CGB CBB H2 108.586 1.50 +J1S CGB CBB H3 108.586 1.50 +J1S H2 CBB H3 107.505 1.50 +J1S C3B CAB CBB 113.932 3.00 +J1S C3B CAB H4 109.001 1.50 +J1S C3B CAB H5 109.001 1.50 +J1S CBB CAB H4 108.631 1.50 +J1S CBB CAB H5 108.631 1.50 +J1S H4 CAB H5 107.419 2.31 +J1S CAB C3B C4B 125.377 3.00 +J1S CAB C3B C2B 125.990 1.50 +J1S C4B C3B C2B 108.632 3.00 +J1S C3B C2B CMB 124.744 3.00 +J1S C3B C2B C1B 108.632 3.00 +J1S CMB C2B C1B 126.624 1.50 +J1S C2B CMB H6 109.572 1.50 +J1S C2B CMB H7 109.572 1.50 +J1S C2B CMB H8 109.572 1.50 +J1S H6 CMB H7 109.322 1.87 +J1S H6 CMB H8 109.322 1.87 +J1S H7 CMB H8 109.322 1.87 +J1S C2B C1B NB 108.743 1.50 +J1S C2B C1B CHA 128.506 3.00 +J1S NB C1B CHA 122.751 3.00 +J1S C4B NB C1B 105.249 3.00 +J1S C3B C4B CHB 128.506 3.00 +J1S C3B C4B NB 108.743 1.50 +J1S CHB C4B NB 122.751 3.00 +J1S C4B CHB C1C 124.237 3.00 +J1S C4B CHB H9 117.882 3.00 +J1S C1C CHB H9 117.882 3.00 +J1S C1B CHA C4A 127.798 1.50 +J1S C1B CHA H10 115.960 3.00 +J1S C4A CHA H10 116.242 1.50 +J1S CHA C4A NA 124.373 3.00 +J1S CHA C4A C3A 124.661 1.50 +J1S NA C4A C3A 110.965 3.00 +J1S C4A NA C1A 108.128 3.00 +J1S C4A C3A C6A 125.299 1.50 +J1S C4A C3A C2A 107.506 3.00 +J1S C6A C3A C2A 127.194 1.77 +J1S C3A C6A H11 109.573 1.50 +J1S C3A C6A H12 109.573 1.50 +J1S C3A C6A H13 109.573 1.50 +J1S H11 C6A H12 109.306 2.10 +J1S H11 C6A H13 109.306 2.10 +J1S H12 C6A H13 109.306 2.10 +J1S C1A C2A C3A 110.429 3.00 +J1S C1A C2A C5A 122.267 3.00 +J1S C3A C2A C5A 127.316 2.08 +J1S C2A C5A H14 109.597 1.50 +J1S C2A C5A H15 109.597 1.50 +J1S C2A C5A H16 109.597 1.50 +J1S H14 C5A H15 109.306 2.10 +J1S H14 C5A H16 109.306 2.10 +J1S H15 C5A H16 109.306 2.10 +J1S CAA C1A NA 109.659 3.00 +J1S CAA C1A C2A 111.549 3.00 +J1S CAA C1A C4D 113.530 3.00 +J1S NA C1A C2A 104.553 3.00 +J1S NA C1A C4D 108.813 3.00 +J1S C2A C1A C4D 112.049 3.00 +J1S C1A CAA H17 109.669 1.50 +J1S C1A CAA H18 109.669 1.50 +J1S C1A CAA H19 109.669 1.50 +J1S H17 CAA H18 109.496 2.13 +J1S H17 CAA H19 109.496 2.13 +J1S H18 CAA H19 109.496 2.13 +J1S ND C4D C1A 108.813 3.00 +J1S ND C4D C3D 104.553 3.00 +J1S ND C4D CAD 109.659 3.00 +J1S C1A C4D C3D 112.049 3.00 +J1S C1A C4D CAD 113.530 3.00 +J1S C3D C4D CAD 111.549 3.00 +J1S C1D ND C4D 108.128 3.00 +J1S C4D CAD H20 109.669 1.50 +J1S C4D CAD H21 109.669 1.50 +J1S C4D CAD H22 109.669 1.50 +J1S H20 CAD H21 109.496 2.13 +J1S H20 CAD H22 109.496 2.13 +J1S H21 CAD H22 109.496 2.13 +J1S C2D C3D C4D 110.429 3.00 +J1S C2D C3D C6D 127.316 2.08 +J1S C4D C3D C6D 122.267 3.00 +J1S C3D C6D H23 109.597 1.50 +J1S C3D C6D H24 109.597 1.50 +J1S C3D C6D H25 109.597 1.50 +J1S H23 C6D H24 109.306 2.10 +J1S H23 C6D H25 109.306 2.10 +J1S H24 C6D H25 109.306 2.10 +J1S C1D C2D C5D 125.299 1.50 +J1S C1D C2D C3D 107.506 3.00 +J1S C5D C2D C3D 127.194 1.77 +J1S C2D C5D H26 109.573 1.50 +J1S C2D C5D H27 109.573 1.50 +J1S C2D C5D H28 109.573 1.50 +J1S H26 C5D H27 109.306 2.10 +J1S H26 C5D H28 109.306 2.10 +J1S H27 C5D H28 109.306 2.10 +J1S CHC C1D ND 124.373 3.00 +J1S CHC C1D C2D 124.661 1.50 +J1S ND C1D C2D 110.965 3.00 +J1S C4C CHC C1D 127.798 1.50 +J1S C4C CHC H29 115.960 3.00 +J1S C1D CHC H29 116.242 1.50 +J1S C3C C4C NC 108.743 1.50 +J1S C3C C4C CHC 128.506 3.00 +J1S NC C4C CHC 122.751 3.00 +J1S C2C C3C CMC 124.744 3.00 +J1S C2C C3C C4C 108.632 3.00 +J1S CMC C3C C4C 126.624 1.50 +J1S C3C CMC H30 109.572 1.50 +J1S C3C CMC H31 109.572 1.50 +J1S C3C CMC H32 109.572 1.50 +J1S H30 CMC H31 109.322 1.87 +J1S H30 CMC H32 109.322 1.87 +J1S H31 CMC H32 109.322 1.87 +J1S C1C NC C4C 105.249 3.00 +J1S CHB C1C C2C 128.506 3.00 +J1S CHB C1C NC 122.751 3.00 +J1S C2C C1C NC 108.743 1.50 +J1S CAC C2C C1C 125.377 3.00 +J1S CAC C2C C3C 125.990 1.50 +J1S C1C C2C C3C 108.632 3.00 +J1S CBD CAC C2C 113.932 3.00 +J1S CBD CAC H33 108.631 1.50 +J1S CBD CAC H34 108.631 1.50 +J1S C2C CAC H33 109.001 1.50 +J1S C2C CAC H34 109.001 1.50 +J1S H33 CAC H34 107.419 2.31 +J1S CGD CBD CAC 114.716 3.00 +J1S CGD CBD H35 108.586 1.50 +J1S CGD CBD H36 108.586 1.50 +J1S CAC CBD H35 108.790 1.50 +J1S CAC CBD H36 108.790 1.50 +J1S H35 CBD H36 107.505 1.50 +J1S O1C CGD O2C 124.063 1.82 +J1S O1C CGD CBD 117.968 3.00 +J1S O2C CGD CBD 117.968 3.00 +J1S NB CO NC 90.0 5.0 +J1S NB CO NA 90.0 5.0 +J1S NB CO ND 180.0 5.0 +J1S NC CO NA 180.0 5.0 +J1S NC CO ND 90.0 5.0 +J1S NA CO ND 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J1S sp2_sp2_47 C3B C4B CHB C1C 180.000 5.0 2 +J1S sp2_sp2_50 NB C4B CHB H9 180.000 5.0 2 +J1S sp2_sp2_51 C2C C1C CHB C4B 180.000 5.0 2 +J1S sp2_sp2_54 NC C1C CHB H9 180.000 5.0 2 +J1S sp2_sp2_65 C3A C4A CHA C1B 180.000 5.0 2 +J1S sp2_sp2_68 NA C4A CHA H10 180.000 5.0 2 +J1S sp2_sp2_1 C3A C4A NA C1A 0.000 5.0 1 +J1S sp2_sp2_73 C2A C3A C4A NA 0.000 5.0 1 +J1S sp2_sp2_76 C6A C3A C4A CHA 0.000 5.0 1 +J1S sp2_sp3_2 C4A NA C1A CAA 120.000 20.0 6 +J1S sp2_sp3_49 C4A C3A C6A H11 150.000 20.0 6 +J1S sp2_sp2_3 C1A C2A C3A C4A 0.000 5.0 1 +J1S sp2_sp2_6 C5A C2A C3A C6A 0.000 5.0 1 +J1S sp2_sp3_55 C1A C2A C5A H14 150.000 20.0 6 +J1S sp2_sp3_8 C5A C2A C1A CAA -60.000 20.0 6 +J1S sp3_sp3_19 NA C1A CAA H17 180.000 10.0 3 +J1S sp3_sp3_30 CAA C1A C4D CAD 60.000 10.0 3 +J1S sp2_sp3_38 O2B CGB CBB CAB 120.000 20.0 6 +J1S sp2_sp3_12 C1D ND C4D CAD -120.000 20.0 6 +J1S sp3_sp3_37 ND C4D CAD H20 180.000 10.0 3 +J1S sp2_sp3_72 C6D C3D C4D CAD 60.000 20.0 6 +J1S sp2_sp2_33 C2D C1D ND C4D 0.000 5.0 1 +J1S sp2_sp3_73 C2D C3D C6D H23 150.000 20.0 6 +J1S sp2_sp2_39 C1D C2D C3D C4D 0.000 5.0 1 +J1S sp2_sp2_42 C5D C2D C3D C6D 0.000 5.0 1 +J1S sp2_sp3_61 C1D C2D C5D H26 150.000 20.0 6 +J1S sp2_sp2_35 ND C1D C2D C3D 0.000 5.0 1 +J1S sp2_sp2_38 CHC C1D C2D C5D 0.000 5.0 1 +J1S sp2_sp2_69 C2D C1D CHC C4C 180.000 5.0 2 +J1S sp2_sp2_72 ND C1D CHC H29 180.000 5.0 2 +J1S sp2_sp2_61 C3C C4C CHC C1D 180.000 5.0 2 +J1S sp2_sp2_64 NC C4C CHC H29 180.000 5.0 2 +J1S const_19 C2C C3C C4C NC 0.000 0.0 1 +J1S const_22 CMC C3C C4C CHC 0.000 0.0 1 +J1S const_59 C3C C4C NC C1C 0.000 0.0 1 +J1S sp2_sp3_43 C2C C3C CMC H30 150.000 20.0 6 +J1S const_23 C1C C2C C3C C4C 0.000 0.0 1 +J1S const_26 CAC C2C C3C CMC 0.000 0.0 1 +J1S const_31 C2C C1C NC C4C 0.000 0.0 1 +J1S const_27 NC C1C C2C C3C 0.000 0.0 1 +J1S const_30 CHB C1C C2C CAC 0.000 0.0 1 +J1S sp2_sp3_26 C1C C2C CAC CBD -90.000 20.0 6 +J1S sp3_sp3_1 C2C CAC CBD CGD 180.000 10.0 3 +J1S sp2_sp3_14 O1C CGD CBD CAC 120.000 20.0 6 +J1S sp3_sp3_10 C3B CAB CBB CGB 180.000 10.0 3 +J1S sp2_sp3_20 C4B C3B CAB CBB -90.000 20.0 6 +J1S const_sp2_sp2_7 C2B C3B C4B NB 0.000 0.0 1 +J1S const_10 CAB C3B C4B CHB 0.000 0.0 1 +J1S const_43 C1B C2B C3B C4B 0.000 0.0 1 +J1S const_46 CMB C2B C3B CAB 0.000 0.0 1 +J1S sp2_sp3_31 C3B C2B CMB H6 150.000 20.0 6 +J1S const_15 NB C1B C2B C3B 0.000 0.0 1 +J1S const_18 CHA C1B C2B CMB 0.000 0.0 1 +J1S sp2_sp2_55 C2B C1B CHA C4A 180.000 5.0 2 +J1S sp2_sp2_58 NB C1B CHA H10 180.000 5.0 2 +J1S const_13 C2B C1B NB C4B 0.000 0.0 1 +J1S const_11 C3B C4B NB C1B 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J1S chir_1 C1A NA C4D C2A positive +J1S chir_2 C4D ND C1A C3D positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J1S plan-1 C1B 0.020 +J1S plan-1 C2B 0.020 +J1S plan-1 C3B 0.020 +J1S plan-1 C4B 0.020 +J1S plan-1 CAB 0.020 +J1S plan-1 CHA 0.020 +J1S plan-1 CHB 0.020 +J1S plan-1 CMB 0.020 +J1S plan-1 NB 0.020 +J1S plan-2 C1C 0.020 +J1S plan-2 C2C 0.020 +J1S plan-2 C3C 0.020 +J1S plan-2 C4C 0.020 +J1S plan-2 CAC 0.020 +J1S plan-2 CHB 0.020 +J1S plan-2 CHC 0.020 +J1S plan-2 CMC 0.020 +J1S plan-2 NC 0.020 +J1S plan-3 CBB 0.020 +J1S plan-3 CGB 0.020 +J1S plan-3 O1B 0.020 +J1S plan-3 O2B 0.020 +J1S plan-4 C1C 0.020 +J1S plan-4 C4B 0.020 +J1S plan-4 CHB 0.020 +J1S plan-4 H9 0.020 +J1S plan-5 C1B 0.020 +J1S plan-5 C4A 0.020 +J1S plan-5 CHA 0.020 +J1S plan-5 H10 0.020 +J1S plan-6 C3A 0.020 +J1S plan-6 C4A 0.020 +J1S plan-6 CHA 0.020 +J1S plan-6 NA 0.020 +J1S plan-7 C2A 0.020 +J1S plan-7 C3A 0.020 +J1S plan-7 C4A 0.020 +J1S plan-7 C6A 0.020 +J1S plan-8 C1A 0.020 +J1S plan-8 C2A 0.020 +J1S plan-8 C3A 0.020 +J1S plan-8 C5A 0.020 +J1S plan-9 C2D 0.020 +J1S plan-9 C3D 0.020 +J1S plan-9 C4D 0.020 +J1S plan-9 C6D 0.020 +J1S plan-10 C1D 0.020 +J1S plan-10 C2D 0.020 +J1S plan-10 C3D 0.020 +J1S plan-10 C5D 0.020 +J1S plan-11 C1D 0.020 +J1S plan-11 C2D 0.020 +J1S plan-11 CHC 0.020 +J1S plan-11 ND 0.020 +J1S plan-12 C1D 0.020 +J1S plan-12 C4C 0.020 +J1S plan-12 CHC 0.020 +J1S plan-12 H29 0.020 +J1S plan-13 CBD 0.020 +J1S plan-13 CGD 0.020 +J1S plan-13 O1C 0.020 +J1S plan-13 O2C 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J1S ring-1 C3B YES +J1S ring-1 C2B YES +J1S ring-1 C1B YES +J1S ring-1 NB YES +J1S ring-1 C4B YES +J1S ring-2 C4A NO +J1S ring-2 NA NO +J1S ring-2 C3A NO +J1S ring-2 C2A NO +J1S ring-2 C1A NO +J1S ring-3 C4D NO +J1S ring-3 ND NO +J1S ring-3 C3D NO +J1S ring-3 C2D NO +J1S ring-3 C1D NO +J1S ring-4 C4C YES +J1S ring-4 C3C YES +J1S ring-4 NC YES +J1S ring-4 C1C YES +J1S ring-4 C2C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J1S acedrg 290 "dictionary generator" +J1S acedrg_database 12 "data source" +J1S rdkit 2019.09.1 "Chemoinformatics tool" +J1S servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J1S servalcat 0.4.62 'optimization tool' diff --git a/j/J2O.cif b/j/J2O.cif new file mode 100644 index 0000000000..e187c717b6 --- /dev/null +++ b/j/J2O.cif @@ -0,0 +1,251 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J2O J2O 11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine NON-POLYMER 24 14 . + +data_comp_J2O + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J2O AU1 AU1 AU AU 3.00 -21.868 36.058 61.573 +J2O O1 O1 O OC -1 -23.122 36.773 62.946 +J2O N2 N2 N N -1 -23.291 35.588 60.189 +J2O C3 C3 C CR6 0 -26.631 34.730 63.351 +J2O C4 C4 C CR16 0 -24.664 35.721 64.344 +J2O C9 C9 C CH3 0 -27.937 33.975 63.486 +J2O C10 C10 C CR6 0 -24.184 36.153 63.057 +J2O C11 C11 C CH2 0 -24.515 36.281 60.579 +J2O C12 C12 C CR16 0 -26.171 35.150 62.113 +J2O C13 C13 C C 0 -21.699 35.396 58.655 +J2O S3 S3 S S1 -1 -20.531 35.347 59.855 +J2O N6 N6 N N 0 -22.921 35.709 58.930 +J2O N7 N7 N NH2 0 -21.413 35.119 57.383 +J2O C17 C17 C CR16 0 -25.859 35.030 64.456 +J2O C25 C25 C CR6 0 -24.977 35.849 61.953 +J2O H1 H1 H H 0 -24.157 35.911 65.113 +J2O H2 H2 H H 0 -27.893 33.375 64.250 +J2O H3 H3 H H 0 -28.102 33.455 62.681 +J2O H4 H4 H H 0 -28.665 34.607 63.615 +J2O H5 H5 H H 0 -25.209 36.101 59.926 +J2O H13 H13 H H 0 -24.350 37.237 60.584 +J2O H6 H6 H H 0 -26.690 34.952 61.346 +J2O H9 H9 H H 0 -20.583 34.901 57.158 +J2O H10 H10 H H 0 -22.045 35.150 56.758 +J2O H12 H12 H H 0 -26.152 34.755 65.310 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J2O O1 O(C[6a]C[6a]2) +J2O N2 N(CC[6a]HH)(NC) +J2O C3 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|C<4>,1|H<1>} +J2O C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|C<4>} +J2O C9 C(C[6a]C[6a]2)(H)3 +J2O C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +J2O C11 C(C[6a]C[6a]2)(NN)(H)2 +J2O C12 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|O<1>} +J2O C13 C(NHH)(NN)(S) +J2O S3 S(CNN) +J2O N6 N(CNS)(NC) +J2O N7 N(CNS)(H)2 +J2O C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +J2O C25 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHHN){1|C<3>,1|C<4>,1|H<1>} +J2O H1 H(C[6a]C[6a]2) +J2O H2 H(CC[6a]HH) +J2O H3 H(CC[6a]HH) +J2O H4 H(CC[6a]HH) +J2O H5 H(CC[6a]HN) +J2O H13 H(CC[6a]HN) +J2O H6 H(C[6a]C[6a]2) +J2O H9 H(NCH) +J2O H10 H(NCH) +J2O H12 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J2O S3 AU1 SING n 2.31 0.04 2.31 0.04 +J2O N2 AU1 SING n 2.04 0.05 2.04 0.05 +J2O AU1 O1 SING n 1.99 0.02 1.99 0.02 +J2O C13 N7 SINGLE n 1.326 0.0200 1.326 0.0200 +J2O C13 N6 DOUBLE n 1.284 0.0200 1.284 0.0200 +J2O C13 S3 SINGLE n 1.674 0.0190 1.674 0.0190 +J2O N2 N6 SINGLE n 1.313 0.0200 1.313 0.0200 +J2O N2 C11 SINGLE n 1.460 0.0200 1.460 0.0200 +J2O C11 C25 SINGLE n 1.510 0.0100 1.510 0.0100 +J2O C12 C25 SINGLE y 1.391 0.0100 1.391 0.0100 +J2O C10 C25 DOUBLE y 1.391 0.0104 1.391 0.0104 +J2O C3 C12 DOUBLE y 1.386 0.0119 1.386 0.0119 +J2O O1 C10 SINGLE n 1.234 0.0100 1.234 0.0100 +J2O C4 C10 SINGLE y 1.438 0.0186 1.438 0.0186 +J2O C3 C9 SINGLE n 1.507 0.0200 1.507 0.0200 +J2O C3 C17 SINGLE y 1.384 0.0143 1.384 0.0143 +J2O C4 C17 DOUBLE y 1.385 0.0100 1.385 0.0100 +J2O C4 H1 SINGLE n 1.085 0.0150 0.941 0.0137 +J2O C9 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +J2O C9 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +J2O C9 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +J2O C11 H5 SINGLE n 1.092 0.0100 0.970 0.0100 +J2O C11 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +J2O C12 H6 SINGLE n 1.085 0.0150 0.947 0.0147 +J2O N7 H9 SINGLE n 1.013 0.0120 0.887 0.0200 +J2O N7 H10 SINGLE n 1.013 0.0120 0.887 0.0200 +J2O C17 H12 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J2O AU1 S3 C13 109.47 5.0 +J2O AU1 O1 C10 109.47 5.0 +J2O N6 N2 C11 115.082 2.82 +J2O C12 C3 C9 120.787 1.50 +J2O C12 C3 C17 118.393 1.50 +J2O C9 C3 C17 120.820 1.75 +J2O C10 C4 C17 120.688 1.50 +J2O C10 C4 H1 119.277 1.50 +J2O C17 C4 H1 120.034 1.50 +J2O C3 C9 H2 109.565 1.50 +J2O C3 C9 H3 109.565 1.50 +J2O C3 C9 H4 109.565 1.50 +J2O H2 C9 H3 109.334 1.91 +J2O H2 C9 H4 109.334 1.91 +J2O H3 C9 H4 109.334 1.91 +J2O C25 C10 O1 121.741 1.50 +J2O C25 C10 C4 116.249 1.50 +J2O O1 C10 C4 122.009 2.94 +J2O N2 C11 C25 111.666 1.96 +J2O N2 C11 H5 108.756 3.00 +J2O N2 C11 H13 108.756 3.00 +J2O C25 C11 H5 109.140 1.50 +J2O C25 C11 H13 109.140 1.50 +J2O H5 C11 H13 107.921 1.50 +J2O C25 C12 C3 122.606 1.50 +J2O C25 C12 H6 118.727 1.50 +J2O C3 C12 H6 118.667 1.50 +J2O N7 C13 N6 116.544 1.50 +J2O N7 C13 S3 121.167 3.00 +J2O N6 C13 S3 122.290 3.00 +J2O C13 N6 N2 116.319 3.00 +J2O C13 N7 H9 119.773 3.00 +J2O C13 N7 H10 119.773 3.00 +J2O H9 N7 H10 120.455 3.00 +J2O C3 C17 C4 122.323 1.50 +J2O C3 C17 H12 118.850 1.50 +J2O C4 C17 H12 118.828 1.50 +J2O C11 C25 C12 120.216 1.91 +J2O C11 C25 C10 120.043 2.16 +J2O C12 C25 C10 119.741 2.79 +J2O N2 AU1 S3 90.0 5.0 +J2O N2 AU1 O1 90.0 5.0 +J2O S3 AU1 O1 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J2O sp2_sp2_27 C11 N2 N6 C13 180.000 5.0 2 +J2O sp2_sp3_2 N6 N2 C11 C25 120.000 20.0 6 +J2O const_28 C4 C17 C3 C12 0.000 0.0 1 +J2O const_31 H12 C17 C3 C9 0.000 0.0 1 +J2O sp2_sp3_10 C12 C3 C9 H2 150.000 20.0 6 +J2O const_sp2_sp2_1 C25 C12 C3 C17 0.000 0.0 1 +J2O const_sp2_sp2_4 H6 C12 C3 C9 0.000 0.0 1 +J2O const_17 C3 C17 C4 C10 0.000 0.0 1 +J2O const_20 H12 C17 C4 H1 0.000 0.0 1 +J2O const_13 C25 C10 C4 C17 0.000 0.0 1 +J2O const_16 O1 C10 C4 H1 0.000 0.0 1 +J2O const_sp2_sp2_9 C4 C10 C25 C12 0.000 0.0 1 +J2O const_12 O1 C10 C25 C11 0.000 0.0 1 +J2O sp2_sp3_5 C12 C25 C11 N2 -90.000 20.0 6 +J2O const_sp2_sp2_5 C3 C12 C25 C10 0.000 0.0 1 +J2O const_sp2_sp2_8 H6 C12 C25 C11 0.000 0.0 1 +J2O sp2_sp2_25 N7 C13 N6 N2 180.000 5.0 2 +J2O sp2_sp2_21 N6 C13 N7 H9 180.000 5.0 2 +J2O sp2_sp2_24 S3 C13 N7 H10 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J2O plan-1 C10 0.020 +J2O plan-1 C11 0.020 +J2O plan-1 C12 0.020 +J2O plan-1 C17 0.020 +J2O plan-1 C25 0.020 +J2O plan-1 C3 0.020 +J2O plan-1 C4 0.020 +J2O plan-1 C9 0.020 +J2O plan-1 H1 0.020 +J2O plan-1 H12 0.020 +J2O plan-1 H6 0.020 +J2O plan-1 O1 0.020 +J2O plan-2 C13 0.020 +J2O plan-2 N6 0.020 +J2O plan-2 N7 0.020 +J2O plan-2 S3 0.020 +J2O plan-3 C13 0.020 +J2O plan-3 H10 0.020 +J2O plan-3 H9 0.020 +J2O plan-3 N7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J2O ring-1 C3 YES +J2O ring-1 C4 YES +J2O ring-1 C10 YES +J2O ring-1 C12 YES +J2O ring-1 C17 YES +J2O ring-1 C25 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J2O acedrg 290 "dictionary generator" +J2O acedrg_database 12 "data source" +J2O rdkit 2019.09.1 "Chemoinformatics tool" +J2O servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J2O servalcat 0.4.62 'optimization tool' diff --git a/j/J52.cif b/j/J52.cif new file mode 100644 index 0000000000..1e88573345 --- /dev/null +++ b/j/J52.cif @@ -0,0 +1,97 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J52 J52 dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron NON-POLYMER 8 8 . + +data_comp_J52 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J52 FE FE FE FE 4.00 244.433 76.548 37.125 +J52 NI NI NI NI 2.00 242.563 74.680 36.970 +J52 C1 C1 C C -1 245.413 76.369 35.661 +J52 N1 N1 N NSP 0 246.083 76.244 34.614 +J52 C2 C2 C C -1 244.471 78.307 36.933 +J52 N2 N2 N NSP 0 244.494 79.549 36.790 +J52 C3 C3 C C -2 245.896 76.624 38.119 +J52 O3 O3 O O 0 247.045 76.701 38.941 +J52 C C C C -2 241.704 75.213 35.267 +J52 O O O O 0 241.091 75.595 34.052 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J52 C1 C(N) +J52 N1 N(C) +J52 C2 C(N) +J52 N2 N(C) +J52 C3 C(O) +J52 O3 O(C) +J52 C C(O) +J52 O O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J52 FE C1 SING n 1.77 0.03 1.77 0.03 +J52 FE C2 SING n 1.77 0.03 1.77 0.03 +J52 FE C3 DOUB n 1.77 0.03 1.77 0.03 +J52 NI C SING n 1.98 0.18 1.98 0.18 +J52 C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +J52 C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +J52 C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +J52 C O DOUBLE n 1.414 0.0200 1.414 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J52 FE C1 N1 180.00 5.0 +J52 FE C2 N2 180.00 5.0 +J52 FE C3 O3 180.00 5.0 +J52 NI C O 180.00 5.0 +J52 C1 FE C2 90.0 5.0 +J52 C1 FE C3 90.0 5.0 +J52 C2 FE C3 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J52 acedrg 290 "dictionary generator" +J52 acedrg_database 12 "data source" +J52 rdkit 2019.09.1 "Chemoinformatics tool" +J52 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J52 servalcat 0.4.62 'optimization tool' diff --git a/j/J7N.cif b/j/J7N.cif new file mode 100644 index 0000000000..0717d3fb43 --- /dev/null +++ b/j/J7N.cif @@ -0,0 +1,104 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7N J7N 2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane NON-POLYMER 8 5 . + +data_comp_J7N + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7N MO1 MO1 MO MO 5.00 47.479 28.427 18.604 +J7N MO2 MO2 MO MO 6.00 46.762 30.908 19.925 +J7N O1 O1 O O -1 48.055 27.493 16.980 +J7N O3 O3 O O -2 45.870 29.964 18.901 +J7N O4 O4 O O -1 47.810 31.847 18.755 +J7N O5 O5 O O -1 46.133 30.387 21.562 +J7N O2 O2 O O -2 48.191 29.821 20.213 +J7N H1 H1 H H 0 47.359 27.236 16.533 +J7N H2 H2 H H 0 47.306 32.288 18.206 +J7N H3 H3 H H 0 45.267 30.390 21.553 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7N O1 O(H) +J7N O3 O +J7N O4 O(H) +J7N O5 O(H) +J7N O2 O +J7N H1 H(O) +J7N H2 H(O) +J7N H3 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7N O1 MO1 SING n 1.96 0.23 1.96 0.23 +J7N MO1 O3 SING n 1.96 0.23 1.96 0.23 +J7N MO1 O2 SING n 1.96 0.23 1.96 0.23 +J7N O3 MO2 SING n 1.66 0.03 1.66 0.03 +J7N O4 MO2 SING n 1.83 0.04 1.83 0.04 +J7N MO2 O2 SING n 1.83 0.04 1.83 0.04 +J7N MO2 O5 SING n 1.83 0.04 1.83 0.04 +J7N O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +J7N O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +J7N O5 H3 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7N MO1 O1 H1 109.47 5.0 +J7N MO2 O4 H2 109.47 5.0 +J7N MO2 O5 H3 109.47 5.0 +J7N O1 MO1 O3 130.264 5.0 +J7N O1 MO1 O2 142.796 5.0 +J7N O3 MO1 O2 65.86 5.0 +J7N O3 MO2 O4 101.548 2.503 +J7N O3 MO2 O2 101.548 2.503 +J7N O3 MO2 O5 101.548 2.503 +J7N O4 MO2 O2 87.624 5.078 +J7N O4 MO2 O5 155.582 3.277 +J7N O2 MO2 O5 87.624 5.078 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7N acedrg 290 "dictionary generator" +J7N acedrg_database 12 "data source" +J7N rdkit 2019.09.1 "Chemoinformatics tool" +J7N servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J7N servalcat 0.4.62 'optimization tool' diff --git a/j/J7Q.cif b/j/J7Q.cif new file mode 100644 index 0000000000..4e05796c30 --- /dev/null +++ b/j/J7Q.cif @@ -0,0 +1,228 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7Q J7Q . NON-POLYMER 27 26 . + +data_comp_J7Q + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7Q MO1 MO1 MO MO 12.00 50.250 35.060 24.371 +J7Q MO2 MO2 MO MO 10.00 50.158 32.193 22.467 +J7Q MO3 MO3 MO MO 8.00 44.725 32.577 22.601 +J7Q MO4 MO4 MO MO 12.00 47.769 37.203 24.549 +J7Q MO5 MO5 MO MO 12.00 45.036 35.388 24.295 +J7Q MO6 MO6 MO MO 3.00 46.699 33.305 22.010 +J7Q MO7 MO7 MO MO 8.00 47.517 33.479 25.115 +J7Q O11 O11 O O -2 51.175 36.091 23.385 +J7Q O12 O12 O O -2 50.624 35.974 25.754 +J7Q O13 O13 O O -2 51.578 34.233 25.037 +J7Q O14 O14 O O -2 49.025 34.256 25.233 +J7Q O15 O15 O O -2 48.978 36.132 24.018 +J7Q O21 O21 O O -2 49.458 30.550 22.064 +J7Q O22 O22 O O -2 49.267 32.835 21.004 +J7Q O23 O23 O O -2 50.343 31.596 24.188 +J7Q O24 O24 O O -2 51.708 32.055 21.889 +J7Q O25 O25 O O -2 50.152 33.901 23.131 +J7Q O31 O31 O O -2 43.153 32.091 22.171 +J7Q O33 O33 O O -2 45.233 32.896 20.862 +J7Q O34 O34 O O -2 44.597 31.886 24.303 +J7Q O35 O35 O O -2 47.500 32.542 23.697 +J7Q O41 O41 O O -2 47.776 37.946 23.021 +J7Q O42 O42 O O -2 48.996 38.352 24.801 +J7Q O43 O43 O O -2 46.763 38.536 24.866 +J7Q O44 O44 O O -2 47.727 36.823 26.206 +J7Q O45 O45 O O -2 46.454 36.277 23.995 +J7Q O51 O51 O O -2 44.667 36.458 25.564 +J7Q O52 O52 O O -2 43.631 34.691 24.951 +J7Q O53 O53 O O -2 44.268 36.380 23.148 +J7Q O54 O54 O O -2 46.121 34.446 25.205 +J7Q O55 O55 O O -2 45.019 34.173 23.107 +J7Q O61 O61 O O -1 47.285 35.107 21.321 +J7Q O71 O71 O O -2 47.433 32.404 26.429 +J7Q H1 H1 H H 0 46.593 35.619 21.225 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7Q O11 O +J7Q O12 O +J7Q O13 O +J7Q O14 O +J7Q O15 O +J7Q O21 O +J7Q O22 O +J7Q O23 O +J7Q O24 O +J7Q O25 O +J7Q O31 O +J7Q O33 O +J7Q O34 O +J7Q O35 O +J7Q O41 O +J7Q O42 O +J7Q O43 O +J7Q O44 O +J7Q O45 O +J7Q O51 O +J7Q O52 O +J7Q O53 O +J7Q O54 O +J7Q O55 O +J7Q O61 O(H) +J7Q O71 O +J7Q H1 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7Q O11 MO1 SING n 1.7 0.02 1.7 0.02 +J7Q O12 MO1 SING n 1.7 0.02 1.7 0.02 +J7Q O13 MO1 SING n 1.7 0.02 1.7 0.02 +J7Q O14 MO1 SING n 1.7 0.02 1.7 0.02 +J7Q O14 MO7 SING n 1.7 0.02 1.7 0.02 +J7Q O15 MO1 SING n 1.7 0.02 1.7 0.02 +J7Q O15 MO4 SING n 1.7 0.02 1.7 0.02 +J7Q O21 MO2 SING n 1.83 0.04 1.83 0.04 +J7Q O22 MO2 SING n 1.83 0.04 1.83 0.04 +J7Q O23 MO2 SING n 1.83 0.04 1.83 0.04 +J7Q O24 MO2 SING n 1.66 0.03 1.66 0.03 +J7Q O25 MO1 SING n 1.7 0.02 1.7 0.02 +J7Q O25 MO2 SING n 1.83 0.04 1.83 0.04 +J7Q O31 MO3 SING n 1.7 0.02 1.7 0.02 +J7Q O33 MO3 SING n 1.84 0.1 1.84 0.1 +J7Q O34 MO3 SING n 1.84 0.1 1.84 0.1 +J7Q O35 MO6 SING n 1.96 0.23 1.96 0.23 +J7Q O35 MO7 SING n 1.7 0.02 1.7 0.02 +J7Q O41 MO4 SING n 1.7 0.02 1.7 0.02 +J7Q O42 MO4 SING n 1.7 0.02 1.7 0.02 +J7Q O43 MO4 SING n 1.7 0.02 1.7 0.02 +J7Q O44 MO4 SING n 1.7 0.02 1.7 0.02 +J7Q O45 MO4 SING n 1.7 0.02 1.7 0.02 +J7Q O45 MO5 SING n 1.7 0.02 1.7 0.02 +J7Q O51 MO5 SING n 1.7 0.02 1.7 0.02 +J7Q O52 MO5 SING n 1.7 0.02 1.7 0.02 +J7Q O53 MO5 SING n 1.7 0.02 1.7 0.02 +J7Q O54 MO5 SING n 1.7 0.02 1.7 0.02 +J7Q O54 MO7 SING n 1.7 0.02 1.7 0.02 +J7Q O55 MO3 SING n 1.7 0.02 1.7 0.02 +J7Q O55 MO5 SING n 1.7 0.02 1.7 0.02 +J7Q O61 MO6 SING n 1.96 0.23 1.96 0.23 +J7Q O71 MO7 SING n 1.7 0.02 1.7 0.02 +J7Q O61 H1 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7Q MO6 O61 H1 109.47 5.0 +J7Q O25 MO1 O13 89.154 11.031 +J7Q O25 MO1 O15 89.154 11.031 +J7Q O25 MO1 O11 89.154 11.031 +J7Q O25 MO1 O14 89.154 11.031 +J7Q O25 MO1 O12 159.701 8.564 +J7Q O13 MO1 O15 159.701 8.564 +J7Q O13 MO1 O11 89.154 11.031 +J7Q O13 MO1 O14 89.154 11.031 +J7Q O13 MO1 O12 89.154 11.031 +J7Q O15 MO1 O11 89.154 11.031 +J7Q O15 MO1 O14 89.154 11.031 +J7Q O15 MO1 O12 89.154 11.031 +J7Q O11 MO1 O14 159.701 8.564 +J7Q O11 MO1 O12 89.154 11.031 +J7Q O14 MO1 O12 89.154 11.031 +J7Q O21 MO2 O22 87.624 5.078 +J7Q O21 MO2 O23 87.624 5.078 +J7Q O21 MO2 O24 101.548 2.503 +J7Q O21 MO2 O25 155.582 3.277 +J7Q O22 MO2 O23 155.582 3.277 +J7Q O22 MO2 O24 101.548 2.503 +J7Q O22 MO2 O25 87.624 5.078 +J7Q O23 MO2 O24 101.548 2.503 +J7Q O23 MO2 O25 87.624 5.078 +J7Q O24 MO2 O25 101.548 2.503 +J7Q O31 MO3 O34 90.622 9.408 +J7Q O31 MO3 O33 90.622 9.408 +J7Q O31 MO3 O55 119.393 9.544 +J7Q O34 MO3 O33 159.6 10.119 +J7Q O34 MO3 O55 90.622 9.408 +J7Q O33 MO3 O55 90.622 9.408 +J7Q O15 MO4 O41 89.161 10.991 +J7Q O15 MO4 O45 89.161 10.991 +J7Q O15 MO4 O43 159.832 8.68 +J7Q O15 MO4 O44 89.161 10.991 +J7Q O15 MO4 O42 89.161 10.991 +J7Q O41 MO4 O45 89.161 10.991 +J7Q O41 MO4 O43 89.161 10.991 +J7Q O41 MO4 O44 159.832 8.68 +J7Q O41 MO4 O42 89.161 10.991 +J7Q O45 MO4 O43 89.161 10.991 +J7Q O45 MO4 O44 89.161 10.991 +J7Q O45 MO4 O42 159.832 8.68 +J7Q O43 MO4 O44 89.161 10.991 +J7Q O43 MO4 O42 89.161 10.991 +J7Q O44 MO4 O42 89.161 10.991 +J7Q O52 MO5 O55 89.152 11.005 +J7Q O52 MO5 O45 159.825 8.744 +J7Q O52 MO5 O51 89.152 11.005 +J7Q O52 MO5 O53 89.152 11.005 +J7Q O52 MO5 O54 89.152 11.005 +J7Q O55 MO5 O45 89.152 11.005 +J7Q O55 MO5 O51 159.755 8.577 +J7Q O55 MO5 O53 89.152 11.005 +J7Q O55 MO5 O54 89.152 11.005 +J7Q O45 MO5 O51 89.152 11.005 +J7Q O45 MO5 O53 89.152 11.005 +J7Q O45 MO5 O54 89.152 11.005 +J7Q O51 MO5 O53 89.152 11.005 +J7Q O51 MO5 O54 89.152 11.005 +J7Q O53 MO5 O54 159.825 8.744 +J7Q O35 MO6 O61 120.001 5.0 +J7Q O35 MO7 O14 110.562 14.256 +J7Q O35 MO7 O54 110.562 14.256 +J7Q O35 MO7 O71 106.66 9.612 +J7Q O14 MO7 O54 110.562 14.256 +J7Q O14 MO7 O71 106.66 9.612 +J7Q O54 MO7 O71 106.66 9.612 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7Q acedrg 290 "dictionary generator" +J7Q acedrg_database 12 "data source" +J7Q rdkit 2019.09.1 "Chemoinformatics tool" +J7Q servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J7Q servalcat 0.4.62 'optimization tool' diff --git a/j/J7T.cif b/j/J7T.cif new file mode 100644 index 0000000000..12709e41b4 --- /dev/null +++ b/j/J7T.cif @@ -0,0 +1,516 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7T J7T j7t NON-POLYMER 1 1 '.' + +data_comp_J7T +_chem_comp.id J7T +_chem_comp.name "molybdate cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo9 O31" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2019-02-09 +_chem_comp.pdbx_modified_date 2019-02-15 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 1359.441 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code J7T +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6H8B +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +J7T O7 O1 O O 0 1 N N N N N N 48.609 22.978 23.345 O7 J7T 1 +J7T O14 O2 O O 0 1 N N N N N N 49.238 22.764 19.720 O14 J7T 2 +J7T O23 O3 O O 0 1 N N N N N N 51.524 22.994 17.704 O23 J7T 3 +J7T O25 O4 O O 0 1 N N N N N N 48.487 24.517 21.276 O25 J7T 4 +J7T O1 O5 O O 0 1 N N N N N N 49.348 25.797 27.257 O1 J7T 5 +J7T O10 O6 O O 0 1 N N N N N N 52.593 25.161 27.552 O10 J7T 6 +J7T O11 O7 O O 0 1 N N N N N N 51.042 23.507 21.652 O11 J7T 7 +J7T O12 O8 O O 0 1 N N N N N N 51.185 21.374 23.857 O12 J7T 8 +J7T O13 O9 O O 0 1 N N N N N N 46.667 23.321 19.314 O13 J7T 9 +J7T O15 O10 O O 0 1 N N N N N N 47.321 25.962 19.456 O15 J7T 10 +J7T O16 O11 O O 0 1 N N N N N N 50.226 24.923 19.641 O16 J7T 11 +J7T O17 O12 O O 0 1 N N N N N N 52.956 23.819 19.939 O17 J7T 12 +J7T O18 O13 O O 0 1 N N N N N N 54.725 25.060 22.091 O18 J7T 13 +J7T O19 O14 O O 0 1 N N N N N N 53.901 22.271 22.105 O19 J7T 14 +J7T O2 O15 O O 0 1 N N N N N N 49.042 27.644 25.019 O2 J7T 15 +J7T O20 O16 O O 0 1 N N N N N N 52.112 25.926 21.728 O20 J7T 16 +J7T O21 O17 O O 0 1 N N N N N N 51.465 21.275 20.216 O21 J7T 17 +J7T O22 O18 O O 0 1 N N N N N N 49.542 27.384 21.043 O22 J7T 18 +J7T O24 O19 O O 0 1 N N N N N N 47.941 24.975 24.925 O24 J7T 19 +J7T O26 O20 O O 0 1 N N N N N N 52.331 24.317 23.643 O26 J7T 20 +J7T O27 O21 O O 0 1 N N N N N N 53.416 23.074 26.134 O27 J7T 21 +J7T O28 O22 O O 0 1 N N N N N N 48.426 24.453 17.354 O28 J7T 22 +J7T O29 O23 O O 0 1 N N N N N N 56.131 22.620 23.810 O29 J7T 23 +J7T O3 O24 O O 0 1 N N N N N N 51.486 26.151 25.120 O3 J7T 24 +J7T O30 O25 O O 0 1 N N N N N N 53.693 19.991 24.254 O30 J7T 25 +J7T O31 O26 O O 0 1 N N N N N N 56.042 20.732 26.896 O31 J7T 26 +J7T O4 O27 O O 0 1 N N N N N N 50.691 23.907 25.300 O4 J7T 27 +J7T O5 O28 O O 0 1 N N N N N N 49.715 25.281 23.388 O5 J7T 28 +J7T O6 O29 O O 0 1 N N N N N N 46.773 26.384 22.812 O6 J7T 29 +J7T O8 O30 O O 0 1 N N N N N N 46.142 23.743 22.852 O8 J7T 30 +J7T O9 O31 O O 0 1 N N N N N N 54.194 25.665 25.400 O9 J7T 31 +J7T MO1 MO1 MO MO 0 0 N N N N N N 49.570 25.935 25.415 MO1 J7T 32 +J7T MO2 MO2 MO MO 0 0 N N N N N N 47.493 24.824 23.030 MO2 J7T 33 +J7T MO3 MO3 MO MO 0 0 N N N N N N 52.647 24.617 25.767 MO3 J7T 34 +J7T MO4 MO4 MO MO 0 0 N N N N N N 50.515 23.041 23.598 MO4 J7T 35 +J7T MO5 MO5 MO MO 0 0 N N N N N N 48.163 24.246 19.135 MO5 J7T 36 +J7T MO6 MO6 MO MO 0 0 N N N N N N 53.273 24.011 21.906 MO6 J7T 37 +J7T MO7 MO7 MO MO 0 0 N N N N N N 51.205 22.923 19.552 MO7 J7T 38 +J7T MO8 MO8 MO MO 0 0 N N N N N N 50.228 25.802 21.365 MO8 J7T 39 +J7T MO9 MO9 MO MO 0 0 N N N N N N 54.819 21.601 25.271 MO9 J7T 40 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +J7T O7 MO2 SING N N 1 1.7 0.02 1.7 0.02 +J7T O7 MO4 SING N N 2 1.7 0.02 1.7 0.02 +J7T O14 MO5 SING N N 3 1.7 0.02 1.7 0.02 +J7T O14 MO7 SING N N 4 1.7 0.02 1.7 0.02 +J7T O23 MO7 SING N N 5 1.7 0.02 1.7 0.02 +J7T O25 MO2 SING N N 6 1.7 0.02 1.7 0.02 +J7T O25 MO5 SING N N 7 1.7 0.02 1.7 0.02 +J7T O25 MO8 SING N N 8 1.83 0.04 1.83 0.04 +J7T O1 MO1 SING N N 9 1.7 0.02 1.7 0.02 +J7T O10 MO3 SING N N 10 1.7 0.02 1.7 0.02 +J7T O11 MO4 SING N N 11 1.7 0.02 1.7 0.02 +J7T O11 MO6 SING N N 12 1.7 0.02 1.7 0.02 +J7T O11 MO7 SING N N 13 1.7 0.02 1.7 0.02 +J7T O12 MO4 SING N N 14 1.7 0.02 1.7 0.02 +J7T O13 MO5 SING N N 15 1.7 0.02 1.7 0.02 +J7T O15 MO5 SING N N 16 1.7 0.02 1.7 0.02 +J7T O16 MO5 SING N N 17 1.7 0.02 1.7 0.02 +J7T O16 MO7 SING N N 18 1.7 0.02 1.7 0.02 +J7T O16 MO8 SING N N 19 1.83 0.04 1.83 0.04 +J7T O17 MO6 SING N N 20 1.7 0.02 1.7 0.02 +J7T O17 MO7 SING N N 21 1.7 0.02 1.7 0.02 +J7T O18 MO6 SING N N 22 1.7 0.02 1.7 0.02 +J7T O19 MO6 SING N N 23 1.7 0.02 1.7 0.02 +J7T O2 MO1 SING N N 24 1.7 0.02 1.7 0.02 +J7T O20 MO6 SING N N 25 1.7 0.02 1.7 0.02 +J7T O20 MO8 SING N N 26 1.83 0.04 1.83 0.04 +J7T O21 MO7 SING N N 27 1.7 0.02 1.7 0.02 +J7T O22 MO8 SING N N 28 1.66 0.03 1.66 0.03 +J7T O24 MO1 SING N N 29 1.7 0.02 1.7 0.02 +J7T O24 MO2 SING N N 30 1.7 0.02 1.7 0.02 +J7T O26 MO3 SING N N 31 1.7 0.02 1.7 0.02 +J7T O26 MO4 SING N N 32 1.7 0.02 1.7 0.02 +J7T O26 MO6 SING N N 33 1.7 0.02 1.7 0.02 +J7T O27 MO3 SING N N 34 1.7 0.02 1.7 0.02 +J7T O27 MO9 SING N N 35 1.75 0.03 1.75 0.03 +J7T O28 MO5 SING N N 36 1.7 0.02 1.7 0.02 +J7T O29 MO9 SING N N 37 1.75 0.03 1.75 0.03 +J7T O3 MO1 SING N N 38 1.7 0.02 1.7 0.02 +J7T O3 MO3 SING N N 39 1.7 0.02 1.7 0.02 +J7T O30 MO9 SING N N 40 1.75 0.03 1.75 0.03 +J7T O31 MO9 SING N N 41 1.75 0.03 1.75 0.03 +J7T O4 MO1 SING N N 42 1.7 0.02 1.7 0.02 +J7T O4 MO3 SING N N 43 1.7 0.02 1.7 0.02 +J7T O4 MO4 SING N N 44 1.7 0.02 1.7 0.02 +J7T O5 MO1 SING N N 45 1.7 0.02 1.7 0.02 +J7T O5 MO2 SING N N 46 1.7 0.02 1.7 0.02 +J7T O5 MO4 SING N N 47 1.7 0.02 1.7 0.02 +J7T O5 MO8 SING N N 48 1.83 0.04 1.83 0.04 +J7T O6 MO2 SING N N 49 1.7 0.02 1.7 0.02 +J7T O8 MO2 SING N N 50 1.7 0.02 1.7 0.02 +J7T O9 MO3 SING N N 51 1.7 0.02 1.7 0.02 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +J7T InChI InChI 1.03 InChI=1S/9Mo.18H2O.13O/h;;;;;;;;;18*1H2;;;;;;;;;;;;;/q2*+1;5*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-18 +J7T InChIKey InChI 1.03 OPVBNKHERKYGEI-UHFFFAOYSA-A +J7T SMILES_CANONICAL CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O[Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234 +J7T SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O[Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234 +J7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O5[Mo]1(O8)(O[Mo]2(O1[Mo]1(O63[Mo](O12)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]" +J7T SMILES "OpenEye OEToolkits" 2.0.7 "[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O5[Mo]1(O8)(O[Mo]2(O1[Mo]1(O63[Mo](O12)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +J7T 'Create component' 2019-02-09 RCSB +J7T 'Initial release' 2019-02-20 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +J7T O7 O 3.305 1.253 1 +J7T O14 O 1.999 -4.603 2 +J7T O23 O 6.683 0.381 3 +J7T O25 O 2.652 -1.675 4 +J7T O1 O 4.026 -0.504 5 +J7T O10 O 7.320 -1.480 6 +J7T O11 O 6.764 1.046 7 +J7T O12 O 4.785 3.024 8 +J7T O13 O 1.059 -3.943 9 +J7T O15 O 1.521 -1.873 10 +J7T O16 O 5.510 -0.857 11 +J7T O17 O 5.831 -1.770 12 +J7T O18 O 5.994 -0.676 13 +J7T O19 O 3.737 -2.439 14 +J7T O2 O 5.368 -1.175 15 +J7T O20 O 3.000 -1.127 16 +J7T O21 O 8.018 0.052 17 +J7T O22 O 4.443 -1.723 18 +J7T O24 O 2.652 -1.675 19 +J7T O26 O 4.473 0.513 20 +J7T O27 O 7.650 -2.790 21 +J7T O28 O 0.861 -2.812 22 +J7T O29 O 9.531 -3.771 23 +J7T O3 O 4.920 -3.267 24 +J7T O30 O 6.734 -4.841 25 +J7T O31 O 8.549 -5.652 26 +J7T O4 O 5.382 -1.197 27 +J7T O5 O 4.255 1.046 28 +J7T O6 O 2.358 1.155 29 +J7T O8 O 1.758 0.662 30 +J7T O9 O 6.263 -3.961 31 +J7T MO1 Mo 4.116 -2.001 32 +J7T MO2 Mo 2.978 -0.211 33 +J7T MO3 Mo 6.186 -2.463 34 +J7T MO4 Mo 5.510 1.770 35 +J7T MO5 Mo 2.325 -3.139 36 +J7T MO6 Mo 4.473 -1.055 37 +J7T MO7 Mo 6.764 -0.402 38 +J7T MO8 Mo 4.255 -0.402 39 +J7T MO9 Mo 8.100 -4.221 40 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +J7T O7 MO2 SINGLE NONE 1 +J7T O7 MO4 SINGLE NONE 2 +J7T O14 MO5 SINGLE NONE 3 +J7T O14 MO7 SINGLE NONE 4 +J7T O23 MO7 SINGLE NONE 5 +J7T O25 MO2 SINGLE NONE 6 +J7T O25 MO5 SINGLE NONE 7 +J7T O25 MO8 SINGLE NONE 8 +J7T O1 MO1 SINGLE NONE 9 +J7T O10 MO3 SINGLE NONE 10 +J7T O11 MO4 SINGLE NONE 11 +J7T O11 MO6 SINGLE NONE 12 +J7T O11 MO7 SINGLE NONE 13 +J7T O12 MO4 SINGLE NONE 14 +J7T O13 MO5 SINGLE NONE 15 +J7T O15 MO5 SINGLE NONE 16 +J7T O16 MO5 SINGLE NONE 17 +J7T O16 MO7 SINGLE NONE 18 +J7T O16 MO8 SINGLE NONE 19 +J7T O17 MO6 SINGLE NONE 20 +J7T O17 MO7 SINGLE NONE 21 +J7T O18 MO6 SINGLE NONE 22 +J7T O19 MO6 SINGLE NONE 23 +J7T O2 MO1 SINGLE NONE 24 +J7T O20 MO6 SINGLE NONE 25 +J7T O20 MO8 SINGLE NONE 26 +J7T O21 MO7 SINGLE NONE 27 +J7T O22 MO8 SINGLE NONE 28 +J7T O24 MO1 SINGLE NONE 29 +J7T O24 MO2 SINGLE NONE 30 +J7T O26 MO3 SINGLE NONE 31 +J7T O26 MO4 SINGLE NONE 32 +J7T O26 MO6 SINGLE NONE 33 +J7T O27 MO3 SINGLE NONE 34 +J7T O27 MO9 SINGLE NONE 35 +J7T O28 MO5 SINGLE NONE 36 +J7T O29 MO9 SINGLE NONE 37 +J7T O3 MO1 SINGLE NONE 38 +J7T O3 MO3 SINGLE NONE 39 +J7T O30 MO9 SINGLE NONE 40 +J7T O31 MO9 SINGLE NONE 41 +J7T O4 MO1 SINGLE NONE 42 +J7T O4 MO3 SINGLE NONE 43 +J7T O4 MO4 SINGLE NONE 44 +J7T O5 MO1 SINGLE BEGINDASH 45 +J7T O5 MO2 SINGLE NONE 46 +J7T O5 MO4 SINGLE NONE 47 +J7T O5 MO8 SINGLE NONE 48 +J7T O6 MO2 SINGLE NONE 49 +J7T O8 MO2 SINGLE NONE 50 +J7T O9 MO3 SINGLE NONE 51 + +_pdbe_chem_comp_substructure.comp_id J7T +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'O1[Mo-4]2[O+6]3[Mo-5]45O[Mo-4]67O[Mo-4]13[O+6]6[Mo-7]136O[Mo-3]8(O[Mo-3]9(O[Mo-4]([O+6]71)[O+6]93)[O@+4]486)[O+6]25' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/8Mo.12O/q-7;-5;4*-4;2*-3;;;;;;;+4;5*+6' +_pdbe_chem_comp_substructure.substructure_inchikeys NSIDHGLNEZSRAF-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +J7T O7 S1 1 +J7T O14 S1 1 +J7T O25 S1 1 +J7T O11 S1 1 +J7T O16 S1 1 +J7T O17 S1 1 +J7T O20 S1 1 +J7T O24 S1 1 +J7T O26 S1 1 +J7T O3 S1 1 +J7T O4 S1 1 +J7T O5 S1 1 +J7T MO1 S1 1 +J7T MO2 S1 1 +J7T MO3 S1 1 +J7T MO4 S1 1 +J7T MO5 S1 1 +J7T MO6 S1 1 +J7T MO7 S1 1 +J7T MO8 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id J7T +_pdbe_chem_comp_rdkit_properties.exactmw 1376.991 +_pdbe_chem_comp_rdkit_properties.amw 1359.429 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 31 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 2 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 7 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 40 +_pdbe_chem_comp_rdkit_properties.NumAtoms 40 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 40 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 222.794 +_pdbe_chem_comp_rdkit_properties.tpsa 436.310 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -3.050 +_pdbe_chem_comp_rdkit_properties.CrippenMR 26.462 +_pdbe_chem_comp_rdkit_properties.chi0v 34.393 +_pdbe_chem_comp_rdkit_properties.chi1v 50.287 +_pdbe_chem_comp_rdkit_properties.chi2v 262.500 +_pdbe_chem_comp_rdkit_properties.chi3v 262.500 +_pdbe_chem_comp_rdkit_properties.chi4v 548.595 +_pdbe_chem_comp_rdkit_properties.chi0n 16.330 +_pdbe_chem_comp_rdkit_properties.chi1n 8.500 +_pdbe_chem_comp_rdkit_properties.chi2n 7.500 +_pdbe_chem_comp_rdkit_properties.chi3n 7.500 +_pdbe_chem_comp_rdkit_properties.chi4n 8.817 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.955 +_pdbe_chem_comp_rdkit_properties.kappa1 27.740 +_pdbe_chem_comp_rdkit_properties.kappa2 3.422 +_pdbe_chem_comp_rdkit_properties.kappa3 1.000 +_pdbe_chem_comp_rdkit_properties.Phi 2.373 + +_pdbe_chem_comp_external_mappings.comp_id J7T +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id J7T + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7T O24 MO1 O2 89.149 11.035 +J7T O24 MO1 O5 89.149 11.035 +J7T O24 MO1 O4 89.149 11.035 +J7T O24 MO1 O1 89.149 11.035 +J7T O24 MO1 O3 159.662 8.472 +J7T O2 MO1 O5 89.149 11.035 +J7T O2 MO1 O4 159.723 8.621 +J7T O2 MO1 O1 89.149 11.035 +J7T O2 MO1 O3 89.149 11.035 +J7T O5 MO1 O4 89.149 11.035 +J7T O5 MO1 O1 159.723 8.621 +J7T O5 MO1 O3 89.149 11.035 +J7T O4 MO1 O1 89.149 11.035 +J7T O4 MO1 O3 89.149 11.035 +J7T O1 MO1 O3 89.149 11.035 +J7T O7 MO2 O25 89.168 10.955 +J7T O7 MO2 O24 89.168 10.955 +J7T O7 MO2 O8 89.168 10.955 +J7T O7 MO2 O6 159.862 8.522 +J7T O7 MO2 O5 89.168 10.955 +J7T O25 MO2 O24 159.93 8.685 +J7T O25 MO2 O8 89.168 10.955 +J7T O25 MO2 O6 89.168 10.955 +J7T O25 MO2 O5 89.168 10.955 +J7T O24 MO2 O8 89.168 10.955 +J7T O24 MO2 O6 89.168 10.955 +J7T O24 MO2 O5 89.168 10.955 +J7T O8 MO2 O6 89.168 10.955 +J7T O8 MO2 O5 159.862 8.522 +J7T O6 MO2 O5 89.168 10.955 +J7T O26 MO3 O10 159.768 8.624 +J7T O26 MO3 O27 89.155 11.013 +J7T O26 MO3 O4 89.155 11.013 +J7T O26 MO3 O3 89.155 11.013 +J7T O26 MO3 O9 89.155 11.013 +J7T O10 MO3 O27 89.155 11.013 +J7T O10 MO3 O4 89.155 11.013 +J7T O10 MO3 O3 89.155 11.013 +J7T O10 MO3 O9 89.155 11.013 +J7T O27 MO3 O4 89.155 11.013 +J7T O27 MO3 O3 159.768 8.624 +J7T O27 MO3 O9 89.155 11.013 +J7T O4 MO3 O3 89.155 11.013 +J7T O4 MO3 O9 159.709 8.48 +J7T O3 MO3 O9 89.155 11.013 +J7T O7 MO4 O12 89.15 11.021 +J7T O7 MO4 O11 89.15 11.021 +J7T O7 MO4 O26 159.672 8.431 +J7T O7 MO4 O5 89.15 11.021 +J7T O7 MO4 O4 89.15 11.021 +J7T O12 MO4 O11 89.15 11.021 +J7T O12 MO4 O26 89.15 11.021 +J7T O12 MO4 O5 159.728 8.567 +J7T O12 MO4 O4 89.15 11.021 +J7T O11 MO4 O26 89.15 11.021 +J7T O11 MO4 O5 89.15 11.021 +J7T O11 MO4 O4 159.672 8.431 +J7T O26 MO4 O5 89.15 11.021 +J7T O26 MO4 O4 89.15 11.021 +J7T O5 MO4 O4 89.15 11.021 +J7T O14 MO5 O13 89.147 11.049 +J7T O14 MO5 O28 89.147 11.049 +J7T O14 MO5 O16 89.147 11.049 +J7T O14 MO5 O15 159.673 8.582 +J7T O14 MO5 O25 89.147 11.049 +J7T O13 MO5 O28 89.147 11.049 +J7T O13 MO5 O16 159.673 8.582 +J7T O13 MO5 O15 89.147 11.049 +J7T O13 MO5 O25 89.147 11.049 +J7T O28 MO5 O16 89.147 11.049 +J7T O28 MO5 O15 89.147 11.049 +J7T O28 MO5 O25 159.673 8.582 +J7T O16 MO5 O15 89.147 11.049 +J7T O16 MO5 O25 89.147 11.049 +J7T O15 MO5 O25 89.147 11.049 +J7T O17 MO6 O11 89.151 11.048 +J7T O17 MO6 O18 89.151 11.048 +J7T O17 MO6 O19 89.151 11.048 +J7T O17 MO6 O26 159.713 8.671 +J7T O17 MO6 O20 89.151 11.048 +J7T O11 MO6 O18 159.713 8.671 +J7T O11 MO6 O19 89.151 11.048 +J7T O11 MO6 O26 89.151 11.048 +J7T O11 MO6 O20 89.151 11.048 +J7T O18 MO6 O19 89.151 11.048 +J7T O18 MO6 O26 89.151 11.048 +J7T O18 MO6 O20 89.151 11.048 +J7T O19 MO6 O26 89.151 11.048 +J7T O19 MO6 O20 159.649 8.517 +J7T O26 MO6 O20 89.151 11.048 +J7T O14 MO7 O23 89.157 11.017 +J7T O14 MO7 O16 89.157 11.017 +J7T O14 MO7 O17 159.66 8.373 +J7T O14 MO7 O21 89.157 11.017 +J7T O14 MO7 O11 89.157 11.017 +J7T O23 MO7 O16 89.157 11.017 +J7T O23 MO7 O17 89.157 11.017 +J7T O23 MO7 O21 89.157 11.017 +J7T O23 MO7 O11 159.66 8.373 +J7T O16 MO7 O17 89.157 11.017 +J7T O16 MO7 O21 159.714 8.504 +J7T O16 MO7 O11 89.157 11.017 +J7T O17 MO7 O21 89.157 11.017 +J7T O17 MO7 O11 89.157 11.017 +J7T O21 MO7 O11 89.157 11.017 +J7T O16 MO8 O25 87.624 5.078 +J7T O16 MO8 O20 87.624 5.078 +J7T O16 MO8 O22 101.548 2.503 +J7T O16 MO8 O5 155.582 3.277 +J7T O25 MO8 O20 155.582 3.277 +J7T O25 MO8 O22 101.548 2.503 +J7T O25 MO8 O5 87.624 5.078 +J7T O20 MO8 O22 101.548 2.503 +J7T O20 MO8 O5 87.624 5.078 +J7T O22 MO8 O5 101.548 2.503 +J7T O30 MO9 O29 109.391 4.192 +J7T O30 MO9 O27 109.391 4.192 +J7T O30 MO9 O31 109.391 4.192 +J7T O29 MO9 O27 109.391 4.192 +J7T O29 MO9 O31 109.391 4.192 +J7T O27 MO9 O31 109.391 4.192 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J7T servalcat 0.4.62 'optimization tool' diff --git a/j/J7U.cif b/j/J7U.cif new file mode 100644 index 0000000000..0e42fc0bbe --- /dev/null +++ b/j/J7U.cif @@ -0,0 +1,718 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7U J7U chromium-5,10,15,20-tetraphenylporphyrin NON-POLYMER 76 48 . + +data_comp_J7U + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7U CR CR CR CR 2.00 9.949 32.048 4.732 +J7U CBV CBV C CR16 0 12.490 32.943 9.799 +J7U CBU CBU C CR16 0 13.205 32.842 10.981 +J7U CBT CBT C CR16 0 13.880 31.682 11.285 +J7U CBS CBS C CR16 0 13.843 30.620 10.411 +J7U CBR CBR C CR16 0 13.129 30.715 9.228 +J7U CBQ CBQ C CR6 0 12.442 31.879 8.909 +J7U CAD CAD C C 0 11.670 31.985 7.627 +J7U CAW CAW C CR5 0 12.336 32.545 6.521 +J7U CAV CAV C CR15 0 13.697 32.734 6.343 +J7U CAU CAU C CR15 0 13.884 33.304 5.145 +J7U NAX NAX N NRD5 -1 11.678 32.993 5.404 +J7U CAT CAT C CR5 0 12.641 33.478 4.555 +J7U CAC CAC C C 0 12.346 34.042 3.298 +J7U CBK CBK C CR6 0 13.422 34.863 2.648 +J7U CBP CBP C CR16 0 14.303 34.289 1.742 +J7U CBO CBO C CR16 0 15.295 35.049 1.145 +J7U CBN CBN C CR16 0 15.419 36.385 1.447 +J7U CBM CBM C CR16 0 14.553 36.968 2.344 +J7U CBL CBL C CR16 0 13.560 36.213 2.944 +J7U NAI NAI N NRD5 0 9.719 31.027 6.534 +J7U CAH CAH C CR5 0 8.470 30.631 6.934 +J7U CAG CAG C CR15 0 8.329 30.896 8.286 +J7U CAF CAF C CR15 0 9.479 31.428 8.724 +J7U CAE CAE C CR5 0 10.351 31.504 7.650 +J7U NAS NAS N NRD5 0 10.301 32.849 2.739 +J7U CAR CAR C CR5 0 11.143 33.915 2.582 +J7U CAQ CAQ C CR15 0 10.597 34.781 1.648 +J7U CAP CAP C CR15 0 9.440 34.253 1.220 +J7U CAO CAO C CR5 0 9.252 33.050 1.882 +J7U CAB CAB C C 0 8.186 32.141 1.762 +J7U CBE CBE C CR6 0 7.353 32.212 0.517 +J7U CBJ CBJ C CR16 0 6.190 32.970 0.484 +J7U CBI CBI C CR16 0 5.423 33.036 -0.667 +J7U CBH CBH C CR16 0 5.807 32.350 -1.795 +J7U CBG CBG C CR16 0 6.958 31.596 -1.779 +J7U CBF CBF C CR16 0 7.729 31.526 -0.630 +J7U NAN NAN N NRD5 -1 8.000 31.346 4.047 +J7U CAM CAM C CR5 0 7.816 31.170 2.705 +J7U CAL CAL C CR15 0 7.246 29.927 2.491 +J7U CAK CAK C CR15 0 7.063 29.347 3.688 +J7U CAJ CAJ C CR5 0 7.517 30.225 4.657 +J7U CAA CAA C C 0 7.532 30.070 6.050 +J7U CAY CAY C CR6 0 6.441 29.229 6.643 +J7U CBD CBD C CR16 0 5.211 29.787 6.965 +J7U CBC CBC C CR16 0 4.205 29.008 7.512 +J7U CBB CBB C CR16 0 4.415 27.668 7.743 +J7U CBA CBA C CR16 0 5.628 27.101 7.430 +J7U CAZ CAZ C CR16 0 6.638 27.875 6.883 +J7U H1 H1 H H 0 12.030 33.740 9.599 +J7U H2 H2 H H 0 13.229 33.571 11.579 +J7U H3 H3 H H 0 14.367 31.615 12.090 +J7U H4 H4 H H 0 14.305 29.824 10.617 +J7U H5 H5 H H 0 13.109 29.984 8.635 +J7U H6 H6 H H 0 14.374 32.505 6.959 +J7U H7 H7 H H 0 14.714 33.544 4.769 +J7U H8 H8 H H 0 14.224 33.374 1.531 +J7U H9 H9 H H 0 15.887 34.648 0.531 +J7U H10 H10 H H 0 16.096 36.901 1.039 +J7U H11 H11 H H 0 14.637 37.884 2.551 +J7U H12 H12 H H 0 12.971 36.619 3.557 +J7U H13 H13 H H 0 7.560 30.728 8.807 +J7U H14 H14 H H 0 9.665 31.702 9.607 +J7U H15 H15 H H 0 10.974 35.597 1.363 +J7U H16 H16 H H 0 8.860 34.631 0.581 +J7U H17 H17 H H 0 5.920 33.443 1.253 +J7U H18 H18 H H 0 4.634 33.554 -0.676 +J7U H19 H19 H H 0 5.283 32.396 -2.579 +J7U H20 H20 H H 0 7.223 31.124 -2.551 +J7U H21 H21 H H 0 8.516 31.008 -0.627 +J7U H22 H22 H H 0 7.025 29.557 1.652 +J7U H23 H23 H H 0 6.689 28.496 3.844 +J7U H24 H24 H H 0 5.059 30.703 6.809 +J7U H25 H25 H H 0 3.373 29.398 7.726 +J7U H26 H26 H H 0 3.728 27.139 8.116 +J7U H27 H27 H H 0 5.774 26.183 7.588 +J7U H28 H28 H H 0 7.466 27.480 6.670 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7U CBV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBU C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBT C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7U CBS C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7U CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7U CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +J7U CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7U CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7U CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7U CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +J7U CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +J7U CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7U CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7U CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7U CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +J7U CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7U CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7U CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7U CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7U CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U CBC C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7U CBA C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7U CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7U H1 H(C[6a]C[6a]2) +J7U H2 H(C[6a]C[6a]2) +J7U H3 H(C[6a]C[6a]2) +J7U H4 H(C[6a]C[6a]2) +J7U H5 H(C[6a]C[6a]2) +J7U H6 H(C[5a]C[5a]2) +J7U H7 H(C[5a]C[5a]2) +J7U H8 H(C[6a]C[6a]2) +J7U H9 H(C[6a]C[6a]2) +J7U H10 H(C[6a]C[6a]2) +J7U H11 H(C[6a]C[6a]2) +J7U H12 H(C[6a]C[6a]2) +J7U H13 H(C[5a]C[5a]2) +J7U H14 H(C[5a]C[5a]2) +J7U H15 H(C[5a]C[5a]2) +J7U H16 H(C[5a]C[5a]2) +J7U H17 H(C[6a]C[6a]2) +J7U H18 H(C[6a]C[6a]2) +J7U H19 H(C[6a]C[6a]2) +J7U H20 H(C[6a]C[6a]2) +J7U H21 H(C[6a]C[6a]2) +J7U H22 H(C[5a]C[5a]2) +J7U H23 H(C[5a]C[5a]2) +J7U H24 H(C[6a]C[6a]2) +J7U H25 H(C[6a]C[6a]2) +J7U H26 H(C[6a]C[6a]2) +J7U H27 H(C[6a]C[6a]2) +J7U H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7U NAS CR SING n 2.06 0.05 2.06 0.05 +J7U NAN CR SING n 2.06 0.05 2.06 0.05 +J7U CR NAX SING n 2.06 0.02 2.06 0.02 +J7U CR NAI SING n 2.06 0.02 2.06 0.02 +J7U CBH CBG DOUBLE y 1.376 0.0130 1.376 0.0130 +J7U CBI CBH SINGLE y 1.376 0.0151 1.376 0.0151 +J7U CBG CBF SINGLE y 1.385 0.0100 1.385 0.0100 +J7U CBJ CBI DOUBLE y 1.385 0.0100 1.385 0.0100 +J7U CBE CBF DOUBLE y 1.388 0.0127 1.388 0.0127 +J7U CBE CBJ SINGLE y 1.388 0.0127 1.388 0.0127 +J7U CAB CBE SINGLE n 1.497 0.0112 1.497 0.0112 +J7U CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +J7U CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CBN CBM DOUBLE y 1.376 0.0130 1.376 0.0130 +J7U CBO CBN SINGLE y 1.376 0.0151 1.376 0.0151 +J7U CBM CBL SINGLE y 1.385 0.0100 1.385 0.0100 +J7U CBP CBO DOUBLE y 1.385 0.0100 1.385 0.0100 +J7U CAO CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +J7U NAS CAO SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAB CAM SINGLE n 1.402 0.0200 1.402 0.0200 +J7U CBK CBL DOUBLE y 1.388 0.0127 1.388 0.0127 +J7U CBK CBP SINGLE y 1.388 0.0127 1.388 0.0127 +J7U NAS CAR DOUBLE y 1.359 0.0200 1.359 0.0200 +J7U CAC CAR SINGLE n 1.402 0.0200 1.402 0.0200 +J7U CAC CBK SINGLE n 1.497 0.0112 1.497 0.0112 +J7U CAM CAL DOUBLE y 1.383 0.0200 1.383 0.0200 +J7U CAL CAK SINGLE y 1.351 0.0167 1.351 0.0167 +J7U NAN CAM SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAT CAC DOUBLE n 1.402 0.0200 1.402 0.0200 +J7U CAK CAJ DOUBLE y 1.383 0.0200 1.383 0.0200 +J7U NAN CAJ SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAU CAT SINGLE y 1.383 0.0200 1.383 0.0200 +J7U NAX CAT SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAJ CAA SINGLE n 1.402 0.0200 1.402 0.0200 +J7U CAV CAU DOUBLE y 1.351 0.0167 1.351 0.0167 +J7U CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +J7U CAA CAY SINGLE n 1.497 0.0112 1.497 0.0112 +J7U CAH CAA DOUBLE n 1.402 0.0200 1.402 0.0200 +J7U CAW CAV SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CAD CAW DOUBLE n 1.402 0.0200 1.402 0.0200 +J7U NAI CAH SINGLE y 1.359 0.0200 1.359 0.0200 +J7U NAI CAE DOUBLE y 1.359 0.0200 1.359 0.0200 +J7U CAY CAZ SINGLE y 1.388 0.0127 1.388 0.0127 +J7U CAY CBD DOUBLE y 1.388 0.0127 1.388 0.0127 +J7U CBA CAZ DOUBLE y 1.385 0.0100 1.385 0.0100 +J7U CAH CAG SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CBD CBC SINGLE y 1.385 0.0100 1.385 0.0100 +J7U CBB CBA SINGLE y 1.376 0.0130 1.376 0.0130 +J7U CAD CAE SINGLE n 1.402 0.0200 1.402 0.0200 +J7U CBQ CAD SINGLE n 1.497 0.0112 1.497 0.0112 +J7U CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +J7U CBC CBB DOUBLE y 1.376 0.0151 1.376 0.0151 +J7U CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +J7U CBR CBQ SINGLE y 1.388 0.0127 1.388 0.0127 +J7U CBV CBQ DOUBLE y 1.388 0.0127 1.388 0.0127 +J7U CBS CBR DOUBLE y 1.385 0.0100 1.385 0.0100 +J7U CBV CBU SINGLE y 1.385 0.0100 1.385 0.0100 +J7U CBT CBS SINGLE y 1.376 0.0130 1.376 0.0130 +J7U CBU CBT DOUBLE y 1.376 0.0151 1.376 0.0151 +J7U CBV H1 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CBU H2 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBT H3 SINGLE n 1.085 0.0150 0.944 0.0170 +J7U CBS H4 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBR H5 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CAV H6 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAU H7 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CBP H8 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CBO H9 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBN H10 SINGLE n 1.085 0.0150 0.944 0.0170 +J7U CBM H11 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBL H12 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CAG H13 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAF H14 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAQ H15 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAP H16 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CBJ H17 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CBI H18 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBH H19 SINGLE n 1.085 0.0150 0.944 0.0170 +J7U CBG H20 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBF H21 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CAL H22 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CAK H23 SINGLE n 1.085 0.0150 0.943 0.0139 +J7U CBD H24 SINGLE n 1.085 0.0150 0.942 0.0169 +J7U CBC H25 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CBB H26 SINGLE n 1.085 0.0150 0.944 0.0170 +J7U CBA H27 SINGLE n 1.085 0.0150 0.943 0.0175 +J7U CAZ H28 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7U CBQ CBV CBU 120.559 1.50 +J7U CBQ CBV H1 119.717 1.50 +J7U CBU CBV H1 119.724 1.50 +J7U CBV CBU CBT 120.230 1.50 +J7U CBV CBU H2 119.830 1.50 +J7U CBT CBU H2 119.940 1.50 +J7U CBS CBT CBU 119.922 1.50 +J7U CBS CBT H3 120.039 1.50 +J7U CBU CBT H3 120.039 1.50 +J7U CBR CBS CBT 120.230 1.50 +J7U CBR CBS H4 119.830 1.50 +J7U CBT CBS H4 119.940 1.50 +J7U CBQ CBR CBS 120.559 1.50 +J7U CBQ CBR H5 119.717 1.50 +J7U CBS CBR H5 119.724 1.50 +J7U CAD CBQ CBR 120.750 1.50 +J7U CAD CBQ CBV 120.750 1.50 +J7U CBR CBQ CBV 118.500 1.50 +J7U CAW CAD CAE 126.493 3.00 +J7U CAW CAD CBQ 116.754 3.00 +J7U CAE CAD CBQ 116.754 3.00 +J7U NAX CAW CAV 108.433 1.50 +J7U NAX CAW CAD 122.598 3.00 +J7U CAV CAW CAD 128.970 3.00 +J7U CAU CAV CAW 108.440 3.00 +J7U CAU CAV H6 126.244 1.50 +J7U CAW CAV H6 125.316 3.00 +J7U CAT CAU CAV 108.440 3.00 +J7U CAT CAU H7 125.316 3.00 +J7U CAV CAU H7 126.244 1.50 +J7U CAT NAX CAW 106.256 1.50 +J7U CAC CAT CAU 128.970 3.00 +J7U CAC CAT NAX 122.598 3.00 +J7U CAU CAT NAX 108.433 1.50 +J7U CAR CAC CBK 116.754 3.00 +J7U CAR CAC CAT 126.493 3.00 +J7U CBK CAC CAT 116.754 3.00 +J7U CBL CBK CBP 118.500 1.50 +J7U CBL CBK CAC 120.750 1.50 +J7U CBP CBK CAC 120.750 1.50 +J7U CBO CBP CBK 120.559 1.50 +J7U CBO CBP H8 119.724 1.50 +J7U CBK CBP H8 119.717 1.50 +J7U CBN CBO CBP 120.230 1.50 +J7U CBN CBO H9 119.940 1.50 +J7U CBP CBO H9 119.830 1.50 +J7U CBM CBN CBO 119.922 1.50 +J7U CBM CBN H10 120.039 1.50 +J7U CBO CBN H10 120.039 1.50 +J7U CBN CBM CBL 120.230 1.50 +J7U CBN CBM H11 119.940 1.50 +J7U CBL CBM H11 119.830 1.50 +J7U CBM CBL CBK 120.559 1.50 +J7U CBM CBL H12 119.724 1.50 +J7U CBK CBL H12 119.717 1.50 +J7U CAH NAI CAE 106.256 1.50 +J7U CAA CAH NAI 122.598 3.00 +J7U CAA CAH CAG 128.970 3.00 +J7U NAI CAH CAG 108.433 1.50 +J7U CAH CAG CAF 108.440 3.00 +J7U CAH CAG H13 125.316 3.00 +J7U CAF CAG H13 126.244 1.50 +J7U CAE CAF CAG 108.440 3.00 +J7U CAE CAF H14 125.316 3.00 +J7U CAG CAF H14 126.244 1.50 +J7U NAI CAE CAD 122.598 3.00 +J7U NAI CAE CAF 108.433 1.50 +J7U CAD CAE CAF 128.970 3.00 +J7U CAO NAS CAR 106.256 1.50 +J7U CAQ CAR NAS 108.433 1.50 +J7U CAQ CAR CAC 128.970 3.00 +J7U NAS CAR CAC 122.598 3.00 +J7U CAP CAQ CAR 108.440 3.00 +J7U CAP CAQ H15 126.244 1.50 +J7U CAR CAQ H15 125.316 3.00 +J7U CAQ CAP CAO 108.440 3.00 +J7U CAQ CAP H16 126.244 1.50 +J7U CAO CAP H16 125.316 3.00 +J7U CAP CAO CAB 128.970 3.00 +J7U CAP CAO NAS 108.433 1.50 +J7U CAB CAO NAS 122.598 3.00 +J7U CBE CAB CAO 116.754 3.00 +J7U CBE CAB CAM 116.754 3.00 +J7U CAO CAB CAM 126.493 3.00 +J7U CBF CBE CBJ 118.500 1.50 +J7U CBF CBE CAB 120.750 1.50 +J7U CBJ CBE CAB 120.750 1.50 +J7U CBI CBJ CBE 120.559 1.50 +J7U CBI CBJ H17 119.724 1.50 +J7U CBE CBJ H17 119.717 1.50 +J7U CBH CBI CBJ 120.230 1.50 +J7U CBH CBI H18 119.940 1.50 +J7U CBJ CBI H18 119.830 1.50 +J7U CBG CBH CBI 119.922 1.50 +J7U CBG CBH H19 120.039 1.50 +J7U CBI CBH H19 120.039 1.50 +J7U CBH CBG CBF 120.230 1.50 +J7U CBH CBG H20 119.940 1.50 +J7U CBF CBG H20 119.830 1.50 +J7U CBG CBF CBE 120.559 1.50 +J7U CBG CBF H21 119.724 1.50 +J7U CBE CBF H21 119.717 1.50 +J7U CAM NAN CAJ 106.256 1.50 +J7U CAB CAM CAL 128.970 3.00 +J7U CAB CAM NAN 122.598 3.00 +J7U CAL CAM NAN 108.433 1.50 +J7U CAM CAL CAK 108.440 3.00 +J7U CAM CAL H22 125.316 3.00 +J7U CAK CAL H22 126.244 1.50 +J7U CAL CAK CAJ 108.440 3.00 +J7U CAL CAK H23 126.244 1.50 +J7U CAJ CAK H23 125.316 3.00 +J7U CAK CAJ NAN 108.433 1.50 +J7U CAK CAJ CAA 128.970 3.00 +J7U NAN CAJ CAA 122.598 3.00 +J7U CAJ CAA CAY 116.754 3.00 +J7U CAJ CAA CAH 126.493 3.00 +J7U CAY CAA CAH 116.754 3.00 +J7U CAA CAY CAZ 120.750 1.50 +J7U CAA CAY CBD 120.750 1.50 +J7U CAZ CAY CBD 118.500 1.50 +J7U CAY CBD CBC 120.559 1.50 +J7U CAY CBD H24 119.717 1.50 +J7U CBC CBD H24 119.724 1.50 +J7U CBD CBC CBB 120.230 1.50 +J7U CBD CBC H25 119.830 1.50 +J7U CBB CBC H25 119.940 1.50 +J7U CBA CBB CBC 119.922 1.50 +J7U CBA CBB H26 120.039 1.50 +J7U CBC CBB H26 120.039 1.50 +J7U CAZ CBA CBB 120.230 1.50 +J7U CAZ CBA H27 119.830 1.50 +J7U CBB CBA H27 119.940 1.50 +J7U CAY CAZ CBA 120.559 1.50 +J7U CAY CAZ H28 119.717 1.50 +J7U CBA CAZ H28 119.724 1.50 +J7U NAN CR NAS 90.0 5.0 +J7U NAN CR NAI 90.0 5.0 +J7U NAN CR NAX 180.0 5.0 +J7U NAS CR NAI 180.0 5.0 +J7U NAS CR NAX 90.0 5.0 +J7U NAI CR NAX 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J7U const_205 CBT CBU CBV CBQ 0.000 0.0 1 +J7U const_208 H2 CBU CBV H1 0.000 0.0 1 +J7U const_115 CBR CBQ CBV CBU 0.000 0.0 1 +J7U const_118 CAD CBQ CBV H1 0.000 0.0 1 +J7U const_45 CAU CAT NAX CAW 0.000 0.0 1 +J7U sp2_sp2_165 CAR CAC CAT CAU 180.000 5.0 2 +J7U sp2_sp2_168 CBK CAC CAT NAX 180.000 5.0 2 +J7U sp2_sp2_161 CAR CAC CBK CBL 180.000 5.0 2 +J7U sp2_sp2_164 CAT CAC CBK CBP 180.000 5.0 2 +J7U sp2_sp2_157 CBK CAC CAR CAQ 180.000 5.0 2 +J7U sp2_sp2_160 CAT CAC CAR NAS 180.000 5.0 2 +J7U const_151 CBL CBK CBP CBO 0.000 0.0 1 +J7U const_154 CAC CBK CBP H8 0.000 0.0 1 +J7U const_95 CBP CBK CBL CBM 0.000 0.0 1 +J7U const_98 CAC CBK CBL H12 0.000 0.0 1 +J7U const_111 CBN CBO CBP CBK 0.000 0.0 1 +J7U const_114 H9 CBO CBP H8 0.000 0.0 1 +J7U const_107 CBM CBN CBO CBP 0.000 0.0 1 +J7U const_110 H10 CBN CBO H9 0.000 0.0 1 +J7U const_103 CBL CBM CBN CBO 0.000 0.0 1 +J7U const_106 H11 CBM CBN H10 0.000 0.0 1 +J7U const_99 CBK CBL CBM CBN 0.000 0.0 1 +J7U const_102 H12 CBL CBM H11 0.000 0.0 1 +J7U const_sp2_sp2_1 CAG CAH NAI CAE 0.000 0.0 1 +J7U const_191 CAF CAE NAI CAH 0.000 0.0 1 +J7U const_131 CBS CBT CBU CBV 0.000 0.0 1 +J7U const_134 H3 CBT CBU H2 0.000 0.0 1 +J7U const_sp2_sp2_3 CAF CAG CAH NAI 0.000 0.0 1 +J7U const_sp2_sp2_6 H13 CAG CAH CAA 0.000 0.0 1 +J7U sp2_sp2_179 CAJ CAA CAH CAG 180.000 5.0 2 +J7U sp2_sp2_182 CAY CAA CAH NAI 180.000 5.0 2 +J7U const_sp2_sp2_7 CAE CAF CAG CAH 0.000 0.0 1 +J7U const_10 H14 CAF CAG H13 0.000 0.0 1 +J7U const_11 NAI CAE CAF CAG 0.000 0.0 1 +J7U const_14 CAD CAE CAF H14 0.000 0.0 1 +J7U const_155 CAQ CAR NAS CAO 0.000 0.0 1 +J7U const_29 CAP CAO NAS CAR 0.000 0.0 1 +J7U const_39 CAP CAQ CAR NAS 0.000 0.0 1 +J7U const_42 H15 CAQ CAR CAC 0.000 0.0 1 +J7U const_35 CAO CAP CAQ CAR 0.000 0.0 1 +J7U const_38 H16 CAP CAQ H15 0.000 0.0 1 +J7U const_31 NAS CAO CAP CAQ 0.000 0.0 1 +J7U const_34 CAB CAO CAP H16 0.000 0.0 1 +J7U sp2_sp2_143 CBE CAB CAO CAP 180.000 5.0 2 +J7U sp2_sp2_146 CAM CAB CAO NAS 180.000 5.0 2 +J7U sp2_sp2_139 CAO CAB CBE CBF 180.000 5.0 2 +J7U sp2_sp2_142 CAM CAB CBE CBJ 180.000 5.0 2 +J7U sp2_sp2_147 CBE CAB CAM CAL 180.000 5.0 2 +J7U sp2_sp2_150 CAO CAB CAM NAN 180.000 5.0 2 +J7U const_127 CBR CBS CBT CBU 0.000 0.0 1 +J7U const_130 H4 CBS CBT H3 0.000 0.0 1 +J7U const_135 CBF CBE CBJ CBI 0.000 0.0 1 +J7U const_138 CAB CBE CBJ H17 0.000 0.0 1 +J7U const_75 CBJ CBE CBF CBG 0.000 0.0 1 +J7U const_78 CAB CBE CBF H21 0.000 0.0 1 +J7U const_91 CBH CBI CBJ CBE 0.000 0.0 1 +J7U const_94 H18 CBI CBJ H17 0.000 0.0 1 +J7U const_87 CBG CBH CBI CBJ 0.000 0.0 1 +J7U const_90 H19 CBH CBI H18 0.000 0.0 1 +J7U const_83 CBF CBG CBH CBI 0.000 0.0 1 +J7U const_86 H20 CBG CBH H19 0.000 0.0 1 +J7U const_79 CBE CBF CBG CBH 0.000 0.0 1 +J7U const_82 H21 CBF CBG H20 0.000 0.0 1 +J7U const_15 CAL CAM NAN CAJ 0.000 0.0 1 +J7U const_169 CAK CAJ NAN CAM 0.000 0.0 1 +J7U const_17 CAK CAL CAM NAN 0.000 0.0 1 +J7U const_20 H22 CAL CAM CAB 0.000 0.0 1 +J7U const_21 CAJ CAK CAL CAM 0.000 0.0 1 +J7U const_24 H23 CAK CAL H22 0.000 0.0 1 +J7U const_25 NAN CAJ CAK CAL 0.000 0.0 1 +J7U const_28 CAA CAJ CAK H23 0.000 0.0 1 +J7U const_123 CBQ CBR CBS CBT 0.000 0.0 1 +J7U const_126 H5 CBR CBS H4 0.000 0.0 1 +J7U sp2_sp2_171 CAY CAA CAJ CAK 180.000 5.0 2 +J7U sp2_sp2_174 CAH CAA CAJ NAN 180.000 5.0 2 +J7U sp2_sp2_175 CAJ CAA CAY CAZ 180.000 5.0 2 +J7U sp2_sp2_178 CAH CAA CAY CBD 180.000 5.0 2 +J7U const_193 CAZ CAY CBD CBC 0.000 0.0 1 +J7U const_196 CAA CAY CBD H24 0.000 0.0 1 +J7U const_55 CBD CAY CAZ CBA 0.000 0.0 1 +J7U const_58 CAA CAY CAZ H28 0.000 0.0 1 +J7U const_71 CBB CBC CBD CAY 0.000 0.0 1 +J7U const_74 H25 CBC CBD H24 0.000 0.0 1 +J7U const_67 CBA CBB CBC CBD 0.000 0.0 1 +J7U const_70 H26 CBB CBC H25 0.000 0.0 1 +J7U const_63 CAZ CBA CBB CBC 0.000 0.0 1 +J7U const_66 H27 CBA CBB H26 0.000 0.0 1 +J7U const_59 CAY CAZ CBA CBB 0.000 0.0 1 +J7U const_62 H28 CAZ CBA H27 0.000 0.0 1 +J7U const_119 CBV CBQ CBR CBS 0.000 0.0 1 +J7U const_122 CAD CBQ CBR H5 0.000 0.0 1 +J7U sp2_sp2_201 CAW CAD CBQ CBR 180.000 5.0 2 +J7U sp2_sp2_204 CAE CAD CBQ CBV 180.000 5.0 2 +J7U sp2_sp2_197 CAW CAD CAE CAF 180.000 5.0 2 +J7U sp2_sp2_200 CBQ CAD CAE NAI 180.000 5.0 2 +J7U sp2_sp2_187 CAE CAD CAW CAV 180.000 5.0 2 +J7U sp2_sp2_190 CBQ CAD CAW NAX 180.000 5.0 2 +J7U const_43 CAV CAW NAX CAT 0.000 0.0 1 +J7U const_183 CAU CAV CAW NAX 0.000 0.0 1 +J7U const_186 H6 CAV CAW CAD 0.000 0.0 1 +J7U const_51 CAT CAU CAV CAW 0.000 0.0 1 +J7U const_54 H7 CAU CAV H6 0.000 0.0 1 +J7U const_47 NAX CAT CAU CAV 0.000 0.0 1 +J7U const_50 CAC CAT CAU H7 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J7U plan-1 CAD 0.020 +J7U plan-1 CBQ 0.020 +J7U plan-1 CBR 0.020 +J7U plan-1 CBS 0.020 +J7U plan-1 CBT 0.020 +J7U plan-1 CBU 0.020 +J7U plan-1 CBV 0.020 +J7U plan-1 H1 0.020 +J7U plan-1 H2 0.020 +J7U plan-1 H3 0.020 +J7U plan-1 H4 0.020 +J7U plan-1 H5 0.020 +J7U plan-2 CAC 0.020 +J7U plan-2 CAD 0.020 +J7U plan-2 CAT 0.020 +J7U plan-2 CAU 0.020 +J7U plan-2 CAV 0.020 +J7U plan-2 CAW 0.020 +J7U plan-2 H6 0.020 +J7U plan-2 H7 0.020 +J7U plan-2 NAX 0.020 +J7U plan-3 CAC 0.020 +J7U plan-3 CBK 0.020 +J7U plan-3 CBL 0.020 +J7U plan-3 CBM 0.020 +J7U plan-3 CBN 0.020 +J7U plan-3 CBO 0.020 +J7U plan-3 CBP 0.020 +J7U plan-3 H10 0.020 +J7U plan-3 H11 0.020 +J7U plan-3 H12 0.020 +J7U plan-3 H8 0.020 +J7U plan-3 H9 0.020 +J7U plan-4 CAA 0.020 +J7U plan-4 CAD 0.020 +J7U plan-4 CAE 0.020 +J7U plan-4 CAF 0.020 +J7U plan-4 CAG 0.020 +J7U plan-4 CAH 0.020 +J7U plan-4 H13 0.020 +J7U plan-4 H14 0.020 +J7U plan-4 NAI 0.020 +J7U plan-5 CAB 0.020 +J7U plan-5 CAC 0.020 +J7U plan-5 CAO 0.020 +J7U plan-5 CAP 0.020 +J7U plan-5 CAQ 0.020 +J7U plan-5 CAR 0.020 +J7U plan-5 H15 0.020 +J7U plan-5 H16 0.020 +J7U plan-5 NAS 0.020 +J7U plan-6 CAB 0.020 +J7U plan-6 CBE 0.020 +J7U plan-6 CBF 0.020 +J7U plan-6 CBG 0.020 +J7U plan-6 CBH 0.020 +J7U plan-6 CBI 0.020 +J7U plan-6 CBJ 0.020 +J7U plan-6 H17 0.020 +J7U plan-6 H18 0.020 +J7U plan-6 H19 0.020 +J7U plan-6 H20 0.020 +J7U plan-6 H21 0.020 +J7U plan-7 CAA 0.020 +J7U plan-7 CAB 0.020 +J7U plan-7 CAJ 0.020 +J7U plan-7 CAK 0.020 +J7U plan-7 CAL 0.020 +J7U plan-7 CAM 0.020 +J7U plan-7 H22 0.020 +J7U plan-7 H23 0.020 +J7U plan-7 NAN 0.020 +J7U plan-8 CAA 0.020 +J7U plan-8 CAY 0.020 +J7U plan-8 CAZ 0.020 +J7U plan-8 CBA 0.020 +J7U plan-8 CBB 0.020 +J7U plan-8 CBC 0.020 +J7U plan-8 CBD 0.020 +J7U plan-8 H24 0.020 +J7U plan-8 H25 0.020 +J7U plan-8 H26 0.020 +J7U plan-8 H27 0.020 +J7U plan-8 H28 0.020 +J7U plan-9 CAD 0.020 +J7U plan-9 CAE 0.020 +J7U plan-9 CAW 0.020 +J7U plan-9 CBQ 0.020 +J7U plan-10 CAC 0.020 +J7U plan-10 CAR 0.020 +J7U plan-10 CAT 0.020 +J7U plan-10 CBK 0.020 +J7U plan-11 CAB 0.020 +J7U plan-11 CAM 0.020 +J7U plan-11 CAO 0.020 +J7U plan-11 CBE 0.020 +J7U plan-12 CAA 0.020 +J7U plan-12 CAH 0.020 +J7U plan-12 CAJ 0.020 +J7U plan-12 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J7U ring-1 CBV YES +J7U ring-1 CBU YES +J7U ring-1 CBT YES +J7U ring-1 CBS YES +J7U ring-1 CBR YES +J7U ring-1 CBQ YES +J7U ring-2 CAW YES +J7U ring-2 CAV YES +J7U ring-2 CAU YES +J7U ring-2 NAX YES +J7U ring-2 CAT YES +J7U ring-3 CBK YES +J7U ring-3 CBP YES +J7U ring-3 CBO YES +J7U ring-3 CBN YES +J7U ring-3 CBM YES +J7U ring-3 CBL YES +J7U ring-4 NAI YES +J7U ring-4 CAH YES +J7U ring-4 CAG YES +J7U ring-4 CAF YES +J7U ring-4 CAE YES +J7U ring-5 NAS YES +J7U ring-5 CAR YES +J7U ring-5 CAQ YES +J7U ring-5 CAP YES +J7U ring-5 CAO YES +J7U ring-6 CBE YES +J7U ring-6 CBJ YES +J7U ring-6 CBI YES +J7U ring-6 CBH YES +J7U ring-6 CBG YES +J7U ring-6 CBF YES +J7U ring-7 NAN YES +J7U ring-7 CAM YES +J7U ring-7 CAL YES +J7U ring-7 CAK YES +J7U ring-7 CAJ YES +J7U ring-8 CAY YES +J7U ring-8 CBD YES +J7U ring-8 CBC YES +J7U ring-8 CBB YES +J7U ring-8 CBA YES +J7U ring-8 CAZ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7U acedrg 290 "dictionary generator" +J7U acedrg_database 12 "data source" +J7U rdkit 2019.09.1 "Chemoinformatics tool" +J7U servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J7U servalcat 0.4.62 'optimization tool' diff --git a/j/J7X.cif b/j/J7X.cif new file mode 100644 index 0000000000..b55f4dbbed --- /dev/null +++ b/j/J7X.cif @@ -0,0 +1,718 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J7X J7X Mn-5,10,15,20-Tetraphenylporphyrin NON-POLYMER 76 48 . + +data_comp_J7X + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7X MN MN MN MN 2.00 31.933 9.784 -4.648 +J7X CAT CAT C CR5 0 33.522 12.365 -4.601 +J7X CAU CAU C CR15 0 33.979 13.348 -5.463 +J7X CAV CAV C CR15 0 33.408 13.160 -6.642 +J7X CAW CAW C CR5 0 32.579 12.054 -6.548 +J7X CAH CAH C CR5 0 30.243 8.472 -6.787 +J7X CAG CAG C CR15 0 29.654 8.772 -8.004 +J7X CAM CAM C CR5 0 31.415 7.447 -2.798 +J7X CAP CAP C CR15 0 33.272 9.908 -0.681 +J7X CAO CAO C CR5 0 32.696 9.263 -1.763 +J7X CAQ CAQ C CR15 0 33.771 11.059 -1.105 +J7X CBV CBV C CR16 0 32.642 11.981 -9.906 +J7X CBU CBU C CR16 0 32.606 12.678 -11.102 +J7X CBT CBT C CR16 0 31.698 13.695 -11.283 +J7X CBS CBS C CR16 0 30.824 14.020 -10.272 +J7X CBR CBR C CR16 0 30.855 13.326 -9.073 +J7X CBQ CBQ C CR6 0 31.766 12.297 -8.877 +J7X CAD CAD C C 0 31.804 11.542 -7.578 +J7X NAX NAX N NRD5 0 32.645 11.526 -5.269 +J7X CAC CAC C C 0 33.890 12.230 -3.269 +J7X CBK CBK C CR6 0 34.746 13.306 -2.663 +J7X CBP CBP C CR16 0 34.171 14.437 -2.099 +J7X CBO CBO C CR16 0 34.962 15.427 -1.541 +J7X CBN CBN C CR16 0 36.332 15.299 -1.539 +J7X CBM CBM C CR16 0 36.916 14.184 -2.094 +J7X CBL CBL C CR16 0 36.130 13.191 -2.654 +J7X NAI NAI N NRD5 -1 31.127 9.477 -6.432 +J7X CAF CAF C CR15 0 30.153 9.923 -8.430 +J7X CAE CAE C CR5 0 31.065 10.371 -7.488 +J7X NAS NAS N NRD5 -1 32.826 10.045 -2.899 +J7X CAR CAR C CR5 0 33.518 11.164 -2.463 +J7X CAB CAB C C 0 32.070 8.026 -1.720 +J7X CBE CBE C CR6 0 32.092 7.267 -0.424 +J7X CBJ CBJ C CR16 0 33.155 6.432 -0.107 +J7X CBI CBI C CR16 0 33.172 5.734 1.089 +J7X CBH CBH C CR16 0 32.131 5.861 1.979 +J7X CBG CBG C CR16 0 31.070 6.684 1.679 +J7X CBF CBF C CR16 0 31.048 7.385 0.484 +J7X NAN NAN N NRD5 0 31.140 8.091 -3.993 +J7X CAL CAL C CR15 0 30.948 6.145 -2.847 +J7X CAK CAK C CR15 0 30.376 5.957 -4.027 +J7X CAJ CAJ C CR5 0 30.471 7.138 -4.744 +J7X CAA CAA C C 0 29.983 7.342 -6.026 +J7X CAY CAY C CR6 0 29.116 6.271 -6.627 +J7X CBD CBD C CR16 0 29.666 5.280 -7.429 +J7X CBC CBC C CR16 0 28.864 4.295 -7.981 +J7X CBB CBB C CR16 0 27.510 4.288 -7.739 +J7X CBA CBA C CR16 0 26.951 5.264 -6.946 +J7X CAZ CAZ C CR16 0 27.748 6.252 -6.391 +J7X H1 H1 H H 0 34.590 14.035 -5.252 +J7X H2 H2 H H 0 33.545 13.691 -7.409 +J7X H3 H3 H H 0 29.012 8.252 -8.457 +J7X H4 H4 H H 0 33.309 9.587 0.205 +J7X H5 H5 H H 0 34.220 11.692 -0.571 +J7X H6 H6 H H 0 33.267 11.285 -9.790 +J7X H7 H7 H H 0 33.206 12.454 -11.795 +J7X H8 H8 H H 0 31.675 14.170 -12.099 +J7X H9 H9 H H 0 30.201 14.718 -10.394 +J7X H10 H10 H H 0 30.253 13.555 -8.386 +J7X H11 H11 H H 0 33.234 14.532 -2.096 +J7X H12 H12 H H 0 34.560 16.190 -1.161 +J7X H13 H13 H H 0 36.870 15.975 -1.158 +J7X H14 H14 H H 0 37.855 14.095 -2.094 +J7X H15 H15 H H 0 36.538 12.430 -3.032 +J7X H16 H16 H H 0 29.924 10.357 -9.235 +J7X H17 H17 H H 0 33.872 6.339 -0.712 +J7X H18 H18 H H 0 33.899 5.169 1.293 +J7X H19 H19 H H 0 32.144 5.384 2.793 +J7X H20 H20 H H 0 30.356 6.773 2.288 +J7X H21 H21 H H 0 30.318 7.947 0.286 +J7X H22 H22 H H 0 31.020 5.500 -2.163 +J7X H23 H23 H H 0 29.974 5.157 -4.321 +J7X H24 H24 H H 0 30.592 5.278 -7.599 +J7X H25 H25 H H 0 29.249 3.627 -8.525 +J7X H26 H26 H H 0 26.966 3.616 -8.116 +J7X H27 H27 H H 0 26.023 5.260 -6.779 +J7X H28 H28 H H 0 27.358 6.916 -5.849 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J7X CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CBV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBU C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBT C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7X CBS C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7X CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7X NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +J7X CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7X CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7X CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7X CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +J7X CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +J7X CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7X CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7X CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7X CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +J7X CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J7X CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J7X CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J7X CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J7X CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X CBC C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J7X CBA C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J7X CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J7X H1 H(C[5a]C[5a]2) +J7X H2 H(C[5a]C[5a]2) +J7X H3 H(C[5a]C[5a]2) +J7X H4 H(C[5a]C[5a]2) +J7X H5 H(C[5a]C[5a]2) +J7X H6 H(C[6a]C[6a]2) +J7X H7 H(C[6a]C[6a]2) +J7X H8 H(C[6a]C[6a]2) +J7X H9 H(C[6a]C[6a]2) +J7X H10 H(C[6a]C[6a]2) +J7X H11 H(C[6a]C[6a]2) +J7X H12 H(C[6a]C[6a]2) +J7X H13 H(C[6a]C[6a]2) +J7X H14 H(C[6a]C[6a]2) +J7X H15 H(C[6a]C[6a]2) +J7X H16 H(C[5a]C[5a]2) +J7X H17 H(C[6a]C[6a]2) +J7X H18 H(C[6a]C[6a]2) +J7X H19 H(C[6a]C[6a]2) +J7X H20 H(C[6a]C[6a]2) +J7X H21 H(C[6a]C[6a]2) +J7X H22 H(C[5a]C[5a]2) +J7X H23 H(C[5a]C[5a]2) +J7X H24 H(C[6a]C[6a]2) +J7X H25 H(C[6a]C[6a]2) +J7X H26 H(C[6a]C[6a]2) +J7X H27 H(C[6a]C[6a]2) +J7X H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7X NAI MN SING n 1.91 0.02 1.91 0.02 +J7X NAX MN SING n 1.91 0.02 1.91 0.02 +J7X MN NAN SING n 1.91 0.02 1.91 0.02 +J7X MN NAS SING n 1.91 0.02 1.91 0.02 +J7X CBU CBT SINGLE y 1.376 0.0151 1.376 0.0151 +J7X CBT CBS DOUBLE y 1.376 0.0130 1.376 0.0130 +J7X CBV CBU DOUBLE y 1.385 0.0100 1.385 0.0100 +J7X CBS CBR SINGLE y 1.385 0.0100 1.385 0.0100 +J7X CBV CBQ SINGLE y 1.388 0.0127 1.388 0.0127 +J7X CBR CBQ DOUBLE y 1.388 0.0127 1.388 0.0127 +J7X CBQ CAD SINGLE n 1.497 0.0112 1.497 0.0112 +J7X CAG CAF SINGLE y 1.351 0.0167 1.351 0.0167 +J7X CAF CAE DOUBLE y 1.383 0.0200 1.383 0.0200 +J7X CAH CAG DOUBLE y 1.383 0.0200 1.383 0.0200 +J7X CBC CBB SINGLE y 1.376 0.0151 1.376 0.0151 +J7X CBB CBA DOUBLE y 1.376 0.0130 1.376 0.0130 +J7X CBD CBC DOUBLE y 1.385 0.0100 1.385 0.0100 +J7X CAD CAE SINGLE n 1.402 0.0200 1.402 0.0200 +J7X NAI CAE SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAW CAD DOUBLE n 1.402 0.0200 1.402 0.0200 +J7X CBA CAZ SINGLE y 1.385 0.0100 1.385 0.0100 +J7X CAY CBD SINGLE y 1.388 0.0127 1.388 0.0127 +J7X CAH NAI SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAH CAA SINGLE n 1.402 0.0200 1.402 0.0200 +J7X CAY CAZ DOUBLE y 1.388 0.0127 1.388 0.0127 +J7X CAA CAY SINGLE n 1.497 0.0112 1.497 0.0112 +J7X CAV CAW SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CAU CAV DOUBLE y 1.351 0.0167 1.351 0.0167 +J7X CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAJ CAA DOUBLE n 1.402 0.0200 1.402 0.0200 +J7X CAT CAU SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CAT NAX DOUBLE y 1.359 0.0200 1.359 0.0200 +J7X NAN CAJ SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAK CAJ SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CAT CAC SINGLE n 1.402 0.0200 1.402 0.0200 +J7X CAM NAN DOUBLE y 1.359 0.0200 1.359 0.0200 +J7X CAL CAK DOUBLE y 1.351 0.0167 1.351 0.0167 +J7X CAC CBK SINGLE n 1.497 0.0112 1.497 0.0112 +J7X CAC CAR DOUBLE n 1.402 0.0200 1.402 0.0200 +J7X CAM CAL SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CAM CAB SINGLE n 1.402 0.0200 1.402 0.0200 +J7X NAS CAR SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CAO NAS SINGLE y 1.359 0.0200 1.359 0.0200 +J7X CBK CBP DOUBLE y 1.388 0.0127 1.388 0.0127 +J7X CBK CBL SINGLE y 1.388 0.0127 1.388 0.0127 +J7X CBP CBO SINGLE y 1.385 0.0100 1.385 0.0100 +J7X CAQ CAR SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CBM CBL DOUBLE y 1.385 0.0100 1.385 0.0100 +J7X CAO CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +J7X CAB CBE SINGLE n 1.497 0.0112 1.497 0.0112 +J7X CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +J7X CBO CBN DOUBLE y 1.376 0.0151 1.376 0.0151 +J7X CBN CBM SINGLE y 1.376 0.0130 1.376 0.0130 +J7X CAP CAQ DOUBLE y 1.351 0.0167 1.351 0.0167 +J7X CBE CBJ DOUBLE y 1.388 0.0127 1.388 0.0127 +J7X CBE CBF SINGLE y 1.388 0.0127 1.388 0.0127 +J7X CBJ CBI SINGLE y 1.385 0.0100 1.385 0.0100 +J7X CBG CBF DOUBLE y 1.385 0.0100 1.385 0.0100 +J7X CBI CBH DOUBLE y 1.376 0.0151 1.376 0.0151 +J7X CBH CBG SINGLE y 1.376 0.0130 1.376 0.0130 +J7X CAU H1 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAV H2 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAG H3 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAP H4 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAQ H5 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CBV H6 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBU H7 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBT H8 SINGLE n 1.085 0.0150 0.944 0.0170 +J7X CBS H9 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBR H10 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBP H11 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBO H12 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBN H13 SINGLE n 1.085 0.0150 0.944 0.0170 +J7X CBM H14 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBL H15 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CAF H16 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CBJ H17 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBI H18 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBH H19 SINGLE n 1.085 0.0150 0.944 0.0170 +J7X CBG H20 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBF H21 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CAL H22 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CAK H23 SINGLE n 1.085 0.0150 0.943 0.0139 +J7X CBD H24 SINGLE n 1.085 0.0150 0.942 0.0169 +J7X CBC H25 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CBB H26 SINGLE n 1.085 0.0150 0.944 0.0170 +J7X CBA H27 SINGLE n 1.085 0.0150 0.943 0.0175 +J7X CAZ H28 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J7X CAU CAT NAX 108.433 1.50 +J7X CAU CAT CAC 128.970 3.00 +J7X NAX CAT CAC 122.598 3.00 +J7X CAV CAU CAT 108.440 3.00 +J7X CAV CAU H1 126.244 1.50 +J7X CAT CAU H1 125.316 3.00 +J7X CAW CAV CAU 108.440 3.00 +J7X CAW CAV H2 125.316 3.00 +J7X CAU CAV H2 126.244 1.50 +J7X CAD CAW CAV 128.970 3.00 +J7X CAD CAW NAX 122.598 3.00 +J7X CAV CAW NAX 108.433 1.50 +J7X CAG CAH NAI 108.433 1.50 +J7X CAG CAH CAA 128.970 3.00 +J7X NAI CAH CAA 122.598 3.00 +J7X CAF CAG CAH 108.440 3.00 +J7X CAF CAG H3 126.244 1.50 +J7X CAH CAG H3 125.316 3.00 +J7X NAN CAM CAL 108.433 1.50 +J7X NAN CAM CAB 122.598 3.00 +J7X CAL CAM CAB 128.970 3.00 +J7X CAO CAP CAQ 108.440 3.00 +J7X CAO CAP H4 125.316 3.00 +J7X CAQ CAP H4 126.244 1.50 +J7X NAS CAO CAB 122.598 3.00 +J7X NAS CAO CAP 108.433 1.50 +J7X CAB CAO CAP 128.970 3.00 +J7X CAR CAQ CAP 108.440 3.00 +J7X CAR CAQ H5 125.316 3.00 +J7X CAP CAQ H5 126.244 1.50 +J7X CBU CBV CBQ 120.559 1.50 +J7X CBU CBV H6 119.724 1.50 +J7X CBQ CBV H6 119.717 1.50 +J7X CBT CBU CBV 120.230 1.50 +J7X CBT CBU H7 119.940 1.50 +J7X CBV CBU H7 119.830 1.50 +J7X CBU CBT CBS 119.922 1.50 +J7X CBU CBT H8 120.039 1.50 +J7X CBS CBT H8 120.039 1.50 +J7X CBT CBS CBR 120.230 1.50 +J7X CBT CBS H9 119.940 1.50 +J7X CBR CBS H9 119.830 1.50 +J7X CBS CBR CBQ 120.559 1.50 +J7X CBS CBR H10 119.724 1.50 +J7X CBQ CBR H10 119.717 1.50 +J7X CBV CBQ CBR 118.500 1.50 +J7X CBV CBQ CAD 120.750 1.50 +J7X CBR CBQ CAD 120.750 1.50 +J7X CBQ CAD CAE 116.754 3.00 +J7X CBQ CAD CAW 116.754 3.00 +J7X CAE CAD CAW 126.493 3.00 +J7X CAW NAX CAT 106.256 1.50 +J7X CAT CAC CBK 116.754 3.00 +J7X CAT CAC CAR 126.493 3.00 +J7X CBK CAC CAR 116.754 3.00 +J7X CAC CBK CBP 120.750 1.50 +J7X CAC CBK CBL 120.750 1.50 +J7X CBP CBK CBL 118.500 1.50 +J7X CBK CBP CBO 120.559 1.50 +J7X CBK CBP H11 119.717 1.50 +J7X CBO CBP H11 119.724 1.50 +J7X CBP CBO CBN 120.230 1.50 +J7X CBP CBO H12 119.830 1.50 +J7X CBN CBO H12 119.940 1.50 +J7X CBO CBN CBM 119.922 1.50 +J7X CBO CBN H13 120.039 1.50 +J7X CBM CBN H13 120.039 1.50 +J7X CBL CBM CBN 120.230 1.50 +J7X CBL CBM H14 119.830 1.50 +J7X CBN CBM H14 119.940 1.50 +J7X CBK CBL CBM 120.559 1.50 +J7X CBK CBL H15 119.717 1.50 +J7X CBM CBL H15 119.724 1.50 +J7X CAE NAI CAH 106.256 1.50 +J7X CAG CAF CAE 108.440 3.00 +J7X CAG CAF H16 126.244 1.50 +J7X CAE CAF H16 125.316 3.00 +J7X CAF CAE CAD 128.970 3.00 +J7X CAF CAE NAI 108.433 1.50 +J7X CAD CAE NAI 122.598 3.00 +J7X CAR NAS CAO 106.256 1.50 +J7X CAC CAR NAS 122.598 3.00 +J7X CAC CAR CAQ 128.970 3.00 +J7X NAS CAR CAQ 108.433 1.50 +J7X CAM CAB CAO 126.493 3.00 +J7X CAM CAB CBE 116.754 3.00 +J7X CAO CAB CBE 116.754 3.00 +J7X CAB CBE CBJ 120.750 1.50 +J7X CAB CBE CBF 120.750 1.50 +J7X CBJ CBE CBF 118.500 1.50 +J7X CBE CBJ CBI 120.559 1.50 +J7X CBE CBJ H17 119.717 1.50 +J7X CBI CBJ H17 119.724 1.50 +J7X CBJ CBI CBH 120.230 1.50 +J7X CBJ CBI H18 119.830 1.50 +J7X CBH CBI H18 119.940 1.50 +J7X CBI CBH CBG 119.922 1.50 +J7X CBI CBH H19 120.039 1.50 +J7X CBG CBH H19 120.039 1.50 +J7X CBF CBG CBH 120.230 1.50 +J7X CBF CBG H20 119.830 1.50 +J7X CBH CBG H20 119.940 1.50 +J7X CBE CBF CBG 120.559 1.50 +J7X CBE CBF H21 119.717 1.50 +J7X CBG CBF H21 119.724 1.50 +J7X CAJ NAN CAM 106.256 1.50 +J7X CAK CAL CAM 108.440 3.00 +J7X CAK CAL H22 126.244 1.50 +J7X CAM CAL H22 125.316 3.00 +J7X CAJ CAK CAL 108.440 3.00 +J7X CAJ CAK H23 125.316 3.00 +J7X CAL CAK H23 126.244 1.50 +J7X CAA CAJ NAN 122.598 3.00 +J7X CAA CAJ CAK 128.970 3.00 +J7X NAN CAJ CAK 108.433 1.50 +J7X CAH CAA CAY 116.754 3.00 +J7X CAH CAA CAJ 126.493 3.00 +J7X CAY CAA CAJ 116.754 3.00 +J7X CBD CAY CAZ 118.500 1.50 +J7X CBD CAY CAA 120.750 1.50 +J7X CAZ CAY CAA 120.750 1.50 +J7X CBC CBD CAY 120.559 1.50 +J7X CBC CBD H24 119.724 1.50 +J7X CAY CBD H24 119.717 1.50 +J7X CBB CBC CBD 120.230 1.50 +J7X CBB CBC H25 119.940 1.50 +J7X CBD CBC H25 119.830 1.50 +J7X CBC CBB CBA 119.922 1.50 +J7X CBC CBB H26 120.039 1.50 +J7X CBA CBB H26 120.039 1.50 +J7X CBB CBA CAZ 120.230 1.50 +J7X CBB CBA H27 119.940 1.50 +J7X CAZ CBA H27 119.830 1.50 +J7X CBA CAZ CAY 120.559 1.50 +J7X CBA CAZ H28 119.724 1.50 +J7X CAY CAZ H28 119.717 1.50 +J7X NAS MN NAX 90.000 6.000 +J7X NAS MN NAI 180.000 6.000 +J7X NAS MN NAN 90.000 6.000 +J7X NAX MN NAI 90.000 6.000 +J7X NAX MN NAN 180.000 6.000 +J7X NAI MN NAN 90.000 6.000 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J7X const_39 NAX CAT CAU CAV 0.000 0.0 1 +J7X const_42 CAC CAT CAU H1 0.000 0.0 1 +J7X const_167 CAU CAT NAX CAW 0.000 0.0 1 +J7X sp2_sp2_169 CBK CAC CAT CAU 180.000 5.0 2 +J7X sp2_sp2_172 CAR CAC CAT NAX 180.000 5.0 2 +J7X const_113 CBT CBU CBV CBQ 0.000 0.0 1 +J7X const_116 H7 CBU CBV H6 0.000 0.0 1 +J7X const_133 CBR CBQ CBV CBU 0.000 0.0 1 +J7X const_136 CAD CBQ CBV H6 0.000 0.0 1 +J7X const_117 CBS CBT CBU CBV 0.000 0.0 1 +J7X const_120 H8 CBT CBU H7 0.000 0.0 1 +J7X const_121 CBR CBS CBT CBU 0.000 0.0 1 +J7X const_124 H9 CBS CBT H8 0.000 0.0 1 +J7X const_125 CBQ CBR CBS CBT 0.000 0.0 1 +J7X const_128 H10 CBR CBS H9 0.000 0.0 1 +J7X const_129 CBV CBQ CBR CBS 0.000 0.0 1 +J7X const_132 CAD CBQ CBR H10 0.000 0.0 1 +J7X sp2_sp2_137 CAE CAD CBQ CBV 180.000 5.0 2 +J7X sp2_sp2_140 CAW CAD CBQ CBR 180.000 5.0 2 +J7X sp2_sp2_141 CBQ CAD CAE CAF 180.000 5.0 2 +J7X sp2_sp2_144 CAW CAD CAE NAI 180.000 5.0 2 +J7X sp2_sp2_173 CAT CAC CBK CBP 180.000 5.0 2 +J7X sp2_sp2_176 CAR CAC CBK CBL 180.000 5.0 2 +J7X sp2_sp2_177 CAT CAC CAR CAQ 180.000 5.0 2 +J7X sp2_sp2_180 CBK CAC CAR NAS 180.000 5.0 2 +J7X const_93 CBL CBK CBP CBO 0.000 0.0 1 +J7X const_96 CAC CBK CBP H11 0.000 0.0 1 +J7X const_189 CBP CBK CBL CBM 0.000 0.0 1 +J7X const_192 CAC CBK CBL H15 0.000 0.0 1 +J7X const_43 CAT CAU CAV CAW 0.000 0.0 1 +J7X const_46 H1 CAU CAV H2 0.000 0.0 1 +J7X const_97 CBN CBO CBP CBK 0.000 0.0 1 +J7X const_100 H12 CBO CBP H11 0.000 0.0 1 +J7X const_101 CBM CBN CBO CBP 0.000 0.0 1 +J7X const_104 H13 CBN CBO H12 0.000 0.0 1 +J7X const_105 CBL CBM CBN CBO 0.000 0.0 1 +J7X const_108 H14 CBM CBN H13 0.000 0.0 1 +J7X const_109 CBK CBL CBM CBN 0.000 0.0 1 +J7X const_112 H15 CBL CBM H14 0.000 0.0 1 +J7X const_13 CAF CAE NAI CAH 0.000 0.0 1 +J7X const_sp2_sp2_9 NAI CAE CAF CAG 0.000 0.0 1 +J7X const_12 CAD CAE CAF H16 0.000 0.0 1 +J7X const_33 CAQ CAR NAS CAO 0.000 0.0 1 +J7X const_47 CAU CAV CAW NAX 0.000 0.0 1 +J7X const_50 H2 CAV CAW CAD 0.000 0.0 1 +J7X sp2_sp2_197 CAM CAB CBE CBJ 180.000 5.0 2 +J7X sp2_sp2_200 CAO CAB CBE CBF 180.000 5.0 2 +J7X const_73 CBF CBE CBJ CBI 0.000 0.0 1 +J7X const_76 CAB CBE CBJ H17 0.000 0.0 1 +J7X const_205 CBJ CBE CBF CBG 0.000 0.0 1 +J7X const_208 CAB CBE CBF H21 0.000 0.0 1 +J7X const_77 CBH CBI CBJ CBE 0.000 0.0 1 +J7X const_80 H18 CBI CBJ H17 0.000 0.0 1 +J7X const_81 CBG CBH CBI CBJ 0.000 0.0 1 +J7X const_84 H19 CBH CBI H18 0.000 0.0 1 +J7X const_85 CBF CBG CBH CBI 0.000 0.0 1 +J7X const_88 H20 CBG CBH H19 0.000 0.0 1 +J7X const_89 CBE CBF CBG CBH 0.000 0.0 1 +J7X const_92 H21 CBF CBG H20 0.000 0.0 1 +J7X const_17 CAK CAJ NAN CAM 0.000 0.0 1 +J7X const_23 CAJ CAK CAL CAM 0.000 0.0 1 +J7X const_26 H23 CAK CAL H22 0.000 0.0 1 +J7X const_19 NAN CAJ CAK CAL 0.000 0.0 1 +J7X const_22 CAA CAJ CAK H23 0.000 0.0 1 +J7X sp2_sp2_145 CBQ CAD CAW CAV 180.000 5.0 2 +J7X sp2_sp2_148 CAE CAD CAW NAX 180.000 5.0 2 +J7X const_51 CAV CAW NAX CAT 0.000 0.0 1 +J7X sp2_sp2_163 CAH CAA CAJ CAK 180.000 5.0 2 +J7X sp2_sp2_166 CAY CAA CAJ NAN 180.000 5.0 2 +J7X sp2_sp2_159 CAH CAA CAY CBD 180.000 5.0 2 +J7X sp2_sp2_162 CAJ CAA CAY CAZ 180.000 5.0 2 +J7X const_53 CAZ CAY CBD CBC 0.000 0.0 1 +J7X const_56 CAA CAY CBD H24 0.000 0.0 1 +J7X const_155 CBD CAY CAZ CBA 0.000 0.0 1 +J7X const_158 CAA CAY CAZ H28 0.000 0.0 1 +J7X const_57 CBB CBC CBD CAY 0.000 0.0 1 +J7X const_60 H25 CBC CBD H24 0.000 0.0 1 +J7X const_61 CBA CBB CBC CBD 0.000 0.0 1 +J7X const_64 H26 CBB CBC H25 0.000 0.0 1 +J7X const_65 CAZ CBA CBB CBC 0.000 0.0 1 +J7X const_68 H27 CBA CBB H26 0.000 0.0 1 +J7X const_69 CAY CAZ CBA CBB 0.000 0.0 1 +J7X const_72 H28 CAZ CBA H27 0.000 0.0 1 +J7X const_149 CAG CAH NAI CAE 0.000 0.0 1 +J7X sp2_sp2_151 CAY CAA CAH CAG 180.000 5.0 2 +J7X sp2_sp2_154 CAJ CAA CAH NAI 180.000 5.0 2 +J7X const_sp2_sp2_1 CAF CAG CAH NAI 0.000 0.0 1 +J7X const_sp2_sp2_4 H3 CAG CAH CAA 0.000 0.0 1 +J7X const_sp2_sp2_5 CAE CAF CAG CAH 0.000 0.0 1 +J7X const_sp2_sp2_8 H16 CAF CAG H3 0.000 0.0 1 +J7X sp2_sp2_185 CAO CAB CAM CAL 180.000 5.0 2 +J7X sp2_sp2_188 CBE CAB CAM NAN 180.000 5.0 2 +J7X const_15 CAL CAM NAN CAJ 0.000 0.0 1 +J7X const_181 CAK CAL CAM NAN 0.000 0.0 1 +J7X const_184 H22 CAL CAM CAB 0.000 0.0 1 +J7X const_27 NAS CAO CAP CAQ 0.000 0.0 1 +J7X const_30 CAB CAO CAP H4 0.000 0.0 1 +J7X const_201 CAO CAP CAQ CAR 0.000 0.0 1 +J7X const_204 H4 CAP CAQ H5 0.000 0.0 1 +J7X const_31 CAP CAO NAS CAR 0.000 0.0 1 +J7X sp2_sp2_193 CAM CAB CAO CAP 180.000 5.0 2 +J7X sp2_sp2_196 CBE CAB CAO NAS 180.000 5.0 2 +J7X const_35 CAP CAQ CAR NAS 0.000 0.0 1 +J7X const_38 H5 CAQ CAR CAC 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J7X plan-1 CAC 0.020 +J7X plan-1 CAD 0.020 +J7X plan-1 CAT 0.020 +J7X plan-1 CAU 0.020 +J7X plan-1 CAV 0.020 +J7X plan-1 CAW 0.020 +J7X plan-1 H1 0.020 +J7X plan-1 H2 0.020 +J7X plan-1 NAX 0.020 +J7X plan-2 CAD 0.020 +J7X plan-2 CBQ 0.020 +J7X plan-2 CBR 0.020 +J7X plan-2 CBS 0.020 +J7X plan-2 CBT 0.020 +J7X plan-2 CBU 0.020 +J7X plan-2 CBV 0.020 +J7X plan-2 H10 0.020 +J7X plan-2 H6 0.020 +J7X plan-2 H7 0.020 +J7X plan-2 H8 0.020 +J7X plan-2 H9 0.020 +J7X plan-3 CAC 0.020 +J7X plan-3 CBK 0.020 +J7X plan-3 CBL 0.020 +J7X plan-3 CBM 0.020 +J7X plan-3 CBN 0.020 +J7X plan-3 CBO 0.020 +J7X plan-3 CBP 0.020 +J7X plan-3 H11 0.020 +J7X plan-3 H12 0.020 +J7X plan-3 H13 0.020 +J7X plan-3 H14 0.020 +J7X plan-3 H15 0.020 +J7X plan-4 CAA 0.020 +J7X plan-4 CAD 0.020 +J7X plan-4 CAE 0.020 +J7X plan-4 CAF 0.020 +J7X plan-4 CAG 0.020 +J7X plan-4 CAH 0.020 +J7X plan-4 H16 0.020 +J7X plan-4 H3 0.020 +J7X plan-4 NAI 0.020 +J7X plan-5 CAB 0.020 +J7X plan-5 CAC 0.020 +J7X plan-5 CAO 0.020 +J7X plan-5 CAP 0.020 +J7X plan-5 CAQ 0.020 +J7X plan-5 CAR 0.020 +J7X plan-5 H4 0.020 +J7X plan-5 H5 0.020 +J7X plan-5 NAS 0.020 +J7X plan-6 CAB 0.020 +J7X plan-6 CBE 0.020 +J7X plan-6 CBF 0.020 +J7X plan-6 CBG 0.020 +J7X plan-6 CBH 0.020 +J7X plan-6 CBI 0.020 +J7X plan-6 CBJ 0.020 +J7X plan-6 H17 0.020 +J7X plan-6 H18 0.020 +J7X plan-6 H19 0.020 +J7X plan-6 H20 0.020 +J7X plan-6 H21 0.020 +J7X plan-7 CAA 0.020 +J7X plan-7 CAB 0.020 +J7X plan-7 CAJ 0.020 +J7X plan-7 CAK 0.020 +J7X plan-7 CAL 0.020 +J7X plan-7 CAM 0.020 +J7X plan-7 H22 0.020 +J7X plan-7 H23 0.020 +J7X plan-7 NAN 0.020 +J7X plan-8 CAA 0.020 +J7X plan-8 CAY 0.020 +J7X plan-8 CAZ 0.020 +J7X plan-8 CBA 0.020 +J7X plan-8 CBB 0.020 +J7X plan-8 CBC 0.020 +J7X plan-8 CBD 0.020 +J7X plan-8 H24 0.020 +J7X plan-8 H25 0.020 +J7X plan-8 H26 0.020 +J7X plan-8 H27 0.020 +J7X plan-8 H28 0.020 +J7X plan-9 CAD 0.020 +J7X plan-9 CAE 0.020 +J7X plan-9 CAW 0.020 +J7X plan-9 CBQ 0.020 +J7X plan-10 CAC 0.020 +J7X plan-10 CAR 0.020 +J7X plan-10 CAT 0.020 +J7X plan-10 CBK 0.020 +J7X plan-11 CAB 0.020 +J7X plan-11 CAM 0.020 +J7X plan-11 CAO 0.020 +J7X plan-11 CBE 0.020 +J7X plan-12 CAA 0.020 +J7X plan-12 CAH 0.020 +J7X plan-12 CAJ 0.020 +J7X plan-12 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J7X ring-1 CAT YES +J7X ring-1 CAU YES +J7X ring-1 CAV YES +J7X ring-1 CAW YES +J7X ring-1 NAX YES +J7X ring-2 CBV YES +J7X ring-2 CBU YES +J7X ring-2 CBT YES +J7X ring-2 CBS YES +J7X ring-2 CBR YES +J7X ring-2 CBQ YES +J7X ring-3 CBK YES +J7X ring-3 CBP YES +J7X ring-3 CBO YES +J7X ring-3 CBN YES +J7X ring-3 CBM YES +J7X ring-3 CBL YES +J7X ring-4 CAH YES +J7X ring-4 CAG YES +J7X ring-4 NAI YES +J7X ring-4 CAF YES +J7X ring-4 CAE YES +J7X ring-5 CAP YES +J7X ring-5 CAO YES +J7X ring-5 CAQ YES +J7X ring-5 NAS YES +J7X ring-5 CAR YES +J7X ring-6 CBE YES +J7X ring-6 CBJ YES +J7X ring-6 CBI YES +J7X ring-6 CBH YES +J7X ring-6 CBG YES +J7X ring-6 CBF YES +J7X ring-7 CAM YES +J7X ring-7 NAN YES +J7X ring-7 CAL YES +J7X ring-7 CAK YES +J7X ring-7 CAJ YES +J7X ring-8 CAY YES +J7X ring-8 CBD YES +J7X ring-8 CBC YES +J7X ring-8 CBB YES +J7X ring-8 CBA YES +J7X ring-8 CAZ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7X acedrg 289 "dictionary generator" +J7X acedrg_database 12 "data source" +J7X rdkit 2019.09.1 "Chemoinformatics tool" +J7X servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J7X servalcat 0.4.62 'optimization tool' diff --git a/j/J83.cif b/j/J83.cif new file mode 100644 index 0000000000..b12de7ce64 --- /dev/null +++ b/j/J83.cif @@ -0,0 +1,718 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J83 J83 "Co-5,10,15,20-Tetraphenylporphyrin " NON-POLYMER 76 48 . + +data_comp_J83 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J83 CO CO CO CO 2.00 10.024 31.864 4.536 +J83 CAJ CAJ C CR5 0 7.471 30.174 4.540 +J83 CAH CAH C CR5 0 8.623 30.290 6.747 +J83 CAL CAL C CR15 0 6.779 30.185 2.451 +J83 CAK CAK C CR15 0 6.599 29.595 3.631 +J83 CAM CAM C CR5 0 7.767 31.146 2.597 +J83 CAR CAR C CR5 0 11.293 33.641 2.413 +J83 CAT CAT C CR5 0 12.716 33.283 4.424 +J83 CAU CAU C CR15 0 13.945 33.206 5.059 +J83 CAV CAV C CR15 0 13.762 32.620 6.242 +J83 CAW CAW C CR5 0 12.415 32.321 6.368 +J83 CAY CAY C CR6 0 6.556 28.957 6.490 +J83 CAZ CAZ C CR16 0 6.759 27.586 6.575 +J83 CBA CBA C CR16 0 5.790 26.762 7.124 +J83 CBB CBB C CR16 0 4.612 27.297 7.593 +J83 CBC CBC C CR16 0 4.397 28.653 7.516 +J83 CBD CBD C CR16 0 5.362 29.481 6.967 +J83 CBV CBV C CR16 0 12.535 32.750 9.620 +J83 CBU CBU C CR16 0 13.245 32.712 10.810 +J83 CBT CBT C CR16 0 13.982 31.599 11.140 +J83 CBS CBS C CR16 0 14.014 30.521 10.286 +J83 CBR CBR C CR16 0 13.307 30.553 9.095 +J83 CBQ CBQ C CR6 0 12.559 31.670 8.749 +J83 CAD CAD C C 0 11.791 31.708 7.459 +J83 NAX NAX N NRD5 -1 11.754 32.714 5.227 +J83 CAC CAC C C 0 12.455 33.833 3.165 +J83 CBK CBK C CR6 0 13.520 34.707 2.569 +J83 CBP CBP C CR16 0 14.442 34.189 1.669 +J83 CBO CBO C CR16 0 15.422 34.998 1.120 +J83 CBN CBN C CR16 0 15.493 36.328 1.461 +J83 CBM CBM C CR16 0 14.586 36.856 2.351 +J83 CBL CBL C CR16 0 13.603 36.052 2.903 +J83 NAI NAI N NRD5 0 9.795 30.869 6.312 +J83 CAG CAG C CR15 0 8.629 30.230 8.132 +J83 CAF CAF C CR15 0 9.782 30.741 8.562 +J83 CAE CAE C CR5 0 10.519 31.130 7.455 +J83 NAS NAS N NRD5 0 10.354 32.670 2.682 +J83 CAQ CAQ C CR15 0 10.888 34.376 1.310 +J83 CAP CAP C CR15 0 9.732 33.871 0.880 +J83 CAO CAO C CR5 0 9.393 32.811 1.706 +J83 CAB CAB C C 0 8.259 31.999 1.603 +J83 CBE CBE C CR6 0 7.504 32.048 0.306 +J83 CBJ CBJ C CR16 0 6.401 32.878 0.158 +J83 CBI CBI C CR16 0 5.707 32.922 -1.040 +J83 CBH CBH C CR16 0 6.105 32.140 -2.099 +J83 CBG CBG C CR16 0 7.197 31.313 -1.967 +J83 CBF CBF C CR16 0 7.895 31.265 -0.772 +J83 NAN NAN N NRD5 -1 8.220 31.137 3.898 +J83 CAA CAA C C 0 7.603 29.852 5.895 +J83 H1 H1 H H 0 6.313 29.983 1.657 +J83 H2 H2 H H 0 5.983 28.904 3.813 +J83 H3 H3 H H 0 14.768 33.514 4.718 +J83 H4 H4 H H 0 14.434 32.444 6.880 +J83 H5 H5 H H 0 7.562 27.212 6.255 +J83 H6 H6 H H 0 5.939 25.833 7.176 +J83 H7 H7 H H 0 3.953 26.734 7.968 +J83 H8 H8 H H 0 3.591 29.021 7.838 +J83 H9 H9 H H 0 5.208 30.409 6.918 +J83 H10 H10 H H 0 12.033 33.516 9.401 +J83 H11 H11 H H 0 13.221 33.452 11.394 +J83 H12 H12 H H 0 14.464 31.574 11.951 +J83 H13 H13 H H 0 14.519 29.757 10.511 +J83 H14 H14 H H 0 13.334 29.811 8.516 +J83 H15 H15 H H 0 14.400 33.278 1.431 +J83 H16 H16 H H 0 16.043 34.634 0.510 +J83 H17 H17 H H 0 16.162 36.878 1.085 +J83 H18 H18 H H 0 14.633 37.768 2.586 +J83 H19 H19 H H 0 12.986 36.421 3.512 +J83 H20 H20 H H 0 7.940 29.887 8.677 +J83 H21 H21 H H 0 10.046 30.820 9.464 +J83 H22 H22 H H 0 11.348 35.105 0.927 +J83 H23 H23 H H 0 9.236 34.182 0.141 +J83 H24 H24 H H 0 6.122 33.417 0.879 +J83 H25 H25 H H 0 4.959 33.489 -1.128 +J83 H26 H26 H H 0 5.631 32.171 -2.915 +J83 H27 H27 H H 0 7.471 30.776 -2.693 +J83 H28 H28 H H 0 8.641 30.696 -0.690 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J83 CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J83 CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBA C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J83 CBC C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBU C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBT C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J83 CBS C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J83 CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J83 NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +J83 CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J83 CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J83 CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J83 CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +J83 CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +J83 CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +J83 CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +J83 CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J83 CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +J83 CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +J83 CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +J83 CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +J83 NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +J83 CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +J83 H1 H(C[5a]C[5a]2) +J83 H2 H(C[5a]C[5a]2) +J83 H3 H(C[5a]C[5a]2) +J83 H4 H(C[5a]C[5a]2) +J83 H5 H(C[6a]C[6a]2) +J83 H6 H(C[6a]C[6a]2) +J83 H7 H(C[6a]C[6a]2) +J83 H8 H(C[6a]C[6a]2) +J83 H9 H(C[6a]C[6a]2) +J83 H10 H(C[6a]C[6a]2) +J83 H11 H(C[6a]C[6a]2) +J83 H12 H(C[6a]C[6a]2) +J83 H13 H(C[6a]C[6a]2) +J83 H14 H(C[6a]C[6a]2) +J83 H15 H(C[6a]C[6a]2) +J83 H16 H(C[6a]C[6a]2) +J83 H17 H(C[6a]C[6a]2) +J83 H18 H(C[6a]C[6a]2) +J83 H19 H(C[6a]C[6a]2) +J83 H20 H(C[5a]C[5a]2) +J83 H21 H(C[5a]C[5a]2) +J83 H22 H(C[5a]C[5a]2) +J83 H23 H(C[5a]C[5a]2) +J83 H24 H(C[6a]C[6a]2) +J83 H25 H(C[6a]C[6a]2) +J83 H26 H(C[6a]C[6a]2) +J83 H27 H(C[6a]C[6a]2) +J83 H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J83 NAS CO SING n 1.95 0.03 1.95 0.03 +J83 NAN CO SING n 1.95 0.03 1.95 0.03 +J83 CO NAX SING n 1.95 0.03 1.95 0.03 +J83 CO NAI SING n 1.95 0.03 1.95 0.03 +J83 CBH CBG DOUBLE y 1.376 0.0130 1.376 0.0130 +J83 CBI CBH SINGLE y 1.376 0.0151 1.376 0.0151 +J83 CBG CBF SINGLE y 1.385 0.0100 1.385 0.0100 +J83 CBJ CBI DOUBLE y 1.385 0.0100 1.385 0.0100 +J83 CBE CBF DOUBLE y 1.388 0.0127 1.388 0.0127 +J83 CBE CBJ SINGLE y 1.388 0.0127 1.388 0.0127 +J83 CAB CBE SINGLE n 1.497 0.0112 1.497 0.0112 +J83 CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +J83 CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CBN CBM DOUBLE y 1.376 0.0130 1.376 0.0130 +J83 CBO CBN SINGLE y 1.376 0.0151 1.376 0.0151 +J83 CBM CBL SINGLE y 1.385 0.0100 1.385 0.0100 +J83 CBP CBO DOUBLE y 1.385 0.0100 1.385 0.0100 +J83 CAO CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +J83 CAM CAB SINGLE n 1.402 0.0200 1.402 0.0200 +J83 NAS CAO SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CBK CBL DOUBLE y 1.388 0.0127 1.388 0.0127 +J83 CBK CBP SINGLE y 1.388 0.0127 1.388 0.0127 +J83 CAR NAS DOUBLE y 1.359 0.0200 1.359 0.0200 +J83 CAR CAC SINGLE n 1.402 0.0200 1.402 0.0200 +J83 CAC CBK SINGLE n 1.497 0.0112 1.497 0.0112 +J83 CAL CAM DOUBLE y 1.383 0.0200 1.383 0.0200 +J83 CAL CAK SINGLE y 1.351 0.0167 1.351 0.0167 +J83 CAM NAN SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CAT CAC DOUBLE n 1.402 0.0200 1.402 0.0200 +J83 CAJ CAK DOUBLE y 1.383 0.0200 1.383 0.0200 +J83 CAJ NAN SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CAT NAX SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CAT CAU SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CAJ CAA SINGLE n 1.402 0.0200 1.402 0.0200 +J83 CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +J83 CAU CAV DOUBLE y 1.351 0.0167 1.351 0.0167 +J83 CAY CAA SINGLE n 1.497 0.0112 1.497 0.0112 +J83 CAH CAA DOUBLE n 1.402 0.0200 1.402 0.0200 +J83 CAH NAI SINGLE y 1.359 0.0200 1.359 0.0200 +J83 NAI CAE DOUBLE y 1.359 0.0200 1.359 0.0200 +J83 CAV CAW SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CAW CAD DOUBLE n 1.402 0.0200 1.402 0.0200 +J83 CAY CAZ DOUBLE y 1.388 0.0127 1.388 0.0127 +J83 CAY CBD SINGLE y 1.388 0.0127 1.388 0.0127 +J83 CAZ CBA SINGLE y 1.385 0.0100 1.385 0.0100 +J83 CAH CAG SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CBC CBD DOUBLE y 1.385 0.0100 1.385 0.0100 +J83 CBA CBB DOUBLE y 1.376 0.0130 1.376 0.0130 +J83 CAD CAE SINGLE n 1.402 0.0200 1.402 0.0200 +J83 CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +J83 CBQ CAD SINGLE n 1.497 0.0112 1.497 0.0112 +J83 CBB CBC SINGLE y 1.376 0.0151 1.376 0.0151 +J83 CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +J83 CBR CBQ SINGLE y 1.388 0.0127 1.388 0.0127 +J83 CBV CBQ DOUBLE y 1.388 0.0127 1.388 0.0127 +J83 CBS CBR DOUBLE y 1.385 0.0100 1.385 0.0100 +J83 CBV CBU SINGLE y 1.385 0.0100 1.385 0.0100 +J83 CBT CBS SINGLE y 1.376 0.0130 1.376 0.0130 +J83 CBU CBT DOUBLE y 1.376 0.0151 1.376 0.0151 +J83 CAL H1 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAK H2 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAU H3 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAV H4 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAZ H5 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBA H6 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBB H7 SINGLE n 1.085 0.0150 0.944 0.0170 +J83 CBC H8 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBD H9 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBV H10 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBU H11 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBT H12 SINGLE n 1.085 0.0150 0.944 0.0170 +J83 CBS H13 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBR H14 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBP H15 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBO H16 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBN H17 SINGLE n 1.085 0.0150 0.944 0.0170 +J83 CBM H18 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBL H19 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CAG H20 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAF H21 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAQ H22 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CAP H23 SINGLE n 1.085 0.0150 0.943 0.0139 +J83 CBJ H24 SINGLE n 1.085 0.0150 0.942 0.0169 +J83 CBI H25 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBH H26 SINGLE n 1.085 0.0150 0.944 0.0170 +J83 CBG H27 SINGLE n 1.085 0.0150 0.943 0.0175 +J83 CBF H28 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J83 CAK CAJ NAN 108.433 1.50 +J83 CAK CAJ CAA 128.970 3.00 +J83 NAN CAJ CAA 122.598 3.00 +J83 CAA CAH NAI 122.598 3.00 +J83 CAA CAH CAG 128.970 3.00 +J83 NAI CAH CAG 108.433 1.50 +J83 CAM CAL CAK 108.440 3.00 +J83 CAM CAL H1 125.316 3.00 +J83 CAK CAL H1 126.244 1.50 +J83 CAL CAK CAJ 108.440 3.00 +J83 CAL CAK H2 126.244 1.50 +J83 CAJ CAK H2 125.316 3.00 +J83 CAB CAM CAL 128.970 3.00 +J83 CAB CAM NAN 122.598 3.00 +J83 CAL CAM NAN 108.433 1.50 +J83 CAQ CAR NAS 108.433 1.50 +J83 CAQ CAR CAC 128.970 3.00 +J83 NAS CAR CAC 122.598 3.00 +J83 CAC CAT NAX 122.598 3.00 +J83 CAC CAT CAU 128.970 3.00 +J83 NAX CAT CAU 108.433 1.50 +J83 CAT CAU CAV 108.440 3.00 +J83 CAT CAU H3 125.316 3.00 +J83 CAV CAU H3 126.244 1.50 +J83 CAU CAV CAW 108.440 3.00 +J83 CAU CAV H4 126.244 1.50 +J83 CAW CAV H4 125.316 3.00 +J83 NAX CAW CAV 108.433 1.50 +J83 NAX CAW CAD 122.598 3.00 +J83 CAV CAW CAD 128.970 3.00 +J83 CAA CAY CAZ 120.750 1.50 +J83 CAA CAY CBD 120.750 1.50 +J83 CAZ CAY CBD 118.500 1.50 +J83 CAY CAZ CBA 120.559 1.50 +J83 CAY CAZ H5 119.717 1.50 +J83 CBA CAZ H5 119.724 1.50 +J83 CAZ CBA CBB 120.230 1.50 +J83 CAZ CBA H6 119.830 1.50 +J83 CBB CBA H6 119.940 1.50 +J83 CBA CBB CBC 119.922 1.50 +J83 CBA CBB H7 120.039 1.50 +J83 CBC CBB H7 120.039 1.50 +J83 CBD CBC CBB 120.230 1.50 +J83 CBD CBC H8 119.830 1.50 +J83 CBB CBC H8 119.940 1.50 +J83 CAY CBD CBC 120.559 1.50 +J83 CAY CBD H9 119.717 1.50 +J83 CBC CBD H9 119.724 1.50 +J83 CBQ CBV CBU 120.559 1.50 +J83 CBQ CBV H10 119.717 1.50 +J83 CBU CBV H10 119.724 1.50 +J83 CBV CBU CBT 120.230 1.50 +J83 CBV CBU H11 119.830 1.50 +J83 CBT CBU H11 119.940 1.50 +J83 CBS CBT CBU 119.922 1.50 +J83 CBS CBT H12 120.039 1.50 +J83 CBU CBT H12 120.039 1.50 +J83 CBR CBS CBT 120.230 1.50 +J83 CBR CBS H13 119.830 1.50 +J83 CBT CBS H13 119.940 1.50 +J83 CBQ CBR CBS 120.559 1.50 +J83 CBQ CBR H14 119.717 1.50 +J83 CBS CBR H14 119.724 1.50 +J83 CAD CBQ CBR 120.750 1.50 +J83 CAD CBQ CBV 120.750 1.50 +J83 CBR CBQ CBV 118.500 1.50 +J83 CAW CAD CAE 126.493 3.00 +J83 CAW CAD CBQ 116.754 3.00 +J83 CAE CAD CBQ 116.754 3.00 +J83 CAT NAX CAW 106.256 1.50 +J83 CAR CAC CBK 116.754 3.00 +J83 CAR CAC CAT 126.493 3.00 +J83 CBK CAC CAT 116.754 3.00 +J83 CBL CBK CBP 118.500 1.50 +J83 CBL CBK CAC 120.750 1.50 +J83 CBP CBK CAC 120.750 1.50 +J83 CBO CBP CBK 120.559 1.50 +J83 CBO CBP H15 119.724 1.50 +J83 CBK CBP H15 119.717 1.50 +J83 CBN CBO CBP 120.230 1.50 +J83 CBN CBO H16 119.940 1.50 +J83 CBP CBO H16 119.830 1.50 +J83 CBM CBN CBO 119.922 1.50 +J83 CBM CBN H17 120.039 1.50 +J83 CBO CBN H17 120.039 1.50 +J83 CBN CBM CBL 120.230 1.50 +J83 CBN CBM H18 119.940 1.50 +J83 CBL CBM H18 119.830 1.50 +J83 CBM CBL CBK 120.559 1.50 +J83 CBM CBL H19 119.724 1.50 +J83 CBK CBL H19 119.717 1.50 +J83 CAH NAI CAE 106.256 1.50 +J83 CAH CAG CAF 108.440 3.00 +J83 CAH CAG H20 125.316 3.00 +J83 CAF CAG H20 126.244 1.50 +J83 CAE CAF CAG 108.440 3.00 +J83 CAE CAF H21 125.316 3.00 +J83 CAG CAF H21 126.244 1.50 +J83 NAI CAE CAD 122.598 3.00 +J83 NAI CAE CAF 108.433 1.50 +J83 CAD CAE CAF 128.970 3.00 +J83 CAO NAS CAR 106.256 1.50 +J83 CAP CAQ CAR 108.440 3.00 +J83 CAP CAQ H22 126.244 1.50 +J83 CAR CAQ H22 125.316 3.00 +J83 CAQ CAP CAO 108.440 3.00 +J83 CAQ CAP H23 126.244 1.50 +J83 CAO CAP H23 125.316 3.00 +J83 CAP CAO CAB 128.970 3.00 +J83 CAP CAO NAS 108.433 1.50 +J83 CAB CAO NAS 122.598 3.00 +J83 CBE CAB CAO 116.754 3.00 +J83 CBE CAB CAM 116.754 3.00 +J83 CAO CAB CAM 126.493 3.00 +J83 CBF CBE CBJ 118.500 1.50 +J83 CBF CBE CAB 120.750 1.50 +J83 CBJ CBE CAB 120.750 1.50 +J83 CBI CBJ CBE 120.559 1.50 +J83 CBI CBJ H24 119.724 1.50 +J83 CBE CBJ H24 119.717 1.50 +J83 CBH CBI CBJ 120.230 1.50 +J83 CBH CBI H25 119.940 1.50 +J83 CBJ CBI H25 119.830 1.50 +J83 CBG CBH CBI 119.922 1.50 +J83 CBG CBH H26 120.039 1.50 +J83 CBI CBH H26 120.039 1.50 +J83 CBH CBG CBF 120.230 1.50 +J83 CBH CBG H27 119.940 1.50 +J83 CBF CBG H27 119.830 1.50 +J83 CBG CBF CBE 120.559 1.50 +J83 CBG CBF H28 119.724 1.50 +J83 CBE CBF H28 119.717 1.50 +J83 CAM NAN CAJ 106.256 1.50 +J83 CAJ CAA CAY 116.754 3.00 +J83 CAJ CAA CAH 126.493 3.00 +J83 CAY CAA CAH 116.754 3.00 +J83 NAI CO NAX 90.0 5.0 +J83 NAI CO NAS 180.0 5.0 +J83 NAI CO NAN 90.0 5.0 +J83 NAX CO NAS 90.0 5.0 +J83 NAX CO NAN 180.0 5.0 +J83 NAS CO NAN 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J83 const_13 NAN CAJ CAK CAL 0.000 0.0 1 +J83 const_16 CAA CAJ CAK H2 0.000 0.0 1 +J83 const_167 CAK CAJ NAN CAM 0.000 0.0 1 +J83 sp2_sp2_173 CAY CAA CAJ CAK 180.000 5.0 2 +J83 sp2_sp2_176 CAH CAA CAJ NAN 180.000 5.0 2 +J83 const_53 CBD CAY CAZ CBA 0.000 0.0 1 +J83 const_56 CAA CAY CAZ H5 0.000 0.0 1 +J83 const_189 CAZ CAY CBD CBC 0.000 0.0 1 +J83 const_192 CAA CAY CBD H9 0.000 0.0 1 +J83 sp2_sp2_177 CAJ CAA CAY CAZ 180.000 5.0 2 +J83 sp2_sp2_180 CAH CAA CAY CBD 180.000 5.0 2 +J83 const_57 CAY CAZ CBA CBB 0.000 0.0 1 +J83 const_60 H5 CAZ CBA H6 0.000 0.0 1 +J83 const_61 CAZ CBA CBB CBC 0.000 0.0 1 +J83 const_64 H6 CBA CBB H7 0.000 0.0 1 +J83 const_65 CBA CBB CBC CBD 0.000 0.0 1 +J83 const_68 H7 CBB CBC H8 0.000 0.0 1 +J83 const_69 CBB CBC CBD CAY 0.000 0.0 1 +J83 const_72 H8 CBC CBD H9 0.000 0.0 1 +J83 const_205 CBT CBU CBV CBQ 0.000 0.0 1 +J83 const_208 H11 CBU CBV H10 0.000 0.0 1 +J83 const_113 CBR CBQ CBV CBU 0.000 0.0 1 +J83 const_116 CAD CBQ CBV H10 0.000 0.0 1 +J83 const_129 CBS CBT CBU CBV 0.000 0.0 1 +J83 const_132 H12 CBT CBU H11 0.000 0.0 1 +J83 const_125 CBR CBS CBT CBU 0.000 0.0 1 +J83 const_128 H13 CBS CBT H12 0.000 0.0 1 +J83 const_121 CBQ CBR CBS CBT 0.000 0.0 1 +J83 const_124 H14 CBR CBS H13 0.000 0.0 1 +J83 const_sp2_sp2_1 CAG CAH NAI CAE 0.000 0.0 1 +J83 const_193 CAF CAG CAH NAI 0.000 0.0 1 +J83 const_196 H20 CAG CAH CAA 0.000 0.0 1 +J83 sp2_sp2_181 CAJ CAA CAH CAG 180.000 5.0 2 +J83 sp2_sp2_184 CAY CAA CAH NAI 180.000 5.0 2 +J83 const_117 CBV CBQ CBR CBS 0.000 0.0 1 +J83 const_120 CAD CBQ CBR H14 0.000 0.0 1 +J83 sp2_sp2_201 CAW CAD CBQ CBR 180.000 5.0 2 +J83 sp2_sp2_204 CAE CAD CBQ CBV 180.000 5.0 2 +J83 sp2_sp2_197 CAW CAD CAE CAF 180.000 5.0 2 +J83 sp2_sp2_200 CBQ CAD CAE NAI 180.000 5.0 2 +J83 sp2_sp2_159 CAR CAC CBK CBL 180.000 5.0 2 +J83 sp2_sp2_162 CAT CAC CBK CBP 180.000 5.0 2 +J83 const_149 CBL CBK CBP CBO 0.000 0.0 1 +J83 const_152 CAC CBK CBP H15 0.000 0.0 1 +J83 const_93 CBP CBK CBL CBM 0.000 0.0 1 +J83 const_96 CAC CBK CBL H19 0.000 0.0 1 +J83 const_109 CBN CBO CBP CBK 0.000 0.0 1 +J83 const_112 H16 CBO CBP H15 0.000 0.0 1 +J83 const_105 CBM CBN CBO CBP 0.000 0.0 1 +J83 const_108 H17 CBN CBO H16 0.000 0.0 1 +J83 const_101 CBL CBM CBN CBO 0.000 0.0 1 +J83 const_104 H18 CBM CBN H17 0.000 0.0 1 +J83 const_97 CBK CBL CBM CBN 0.000 0.0 1 +J83 const_100 H19 CBL CBM H18 0.000 0.0 1 +J83 const_17 CAJ CAK CAL CAM 0.000 0.0 1 +J83 const_20 H2 CAK CAL H1 0.000 0.0 1 +J83 const_21 CAK CAL CAM NAN 0.000 0.0 1 +J83 const_24 H1 CAL CAM CAB 0.000 0.0 1 +J83 const_sp2_sp2_3 CAF CAE NAI CAH 0.000 0.0 1 +J83 const_sp2_sp2_9 CAE CAF CAG CAH 0.000 0.0 1 +J83 const_12 H21 CAF CAG H20 0.000 0.0 1 +J83 const_sp2_sp2_5 NAI CAE CAF CAG 0.000 0.0 1 +J83 const_sp2_sp2_8 CAD CAE CAF H21 0.000 0.0 1 +J83 const_39 CAP CAO NAS CAR 0.000 0.0 1 +J83 const_31 CAO CAP CAQ CAR 0.000 0.0 1 +J83 const_34 H23 CAP CAQ H22 0.000 0.0 1 +J83 const_35 NAS CAO CAP CAQ 0.000 0.0 1 +J83 const_38 CAB CAO CAP H23 0.000 0.0 1 +J83 sp2_sp2_141 CBE CAB CAO CAP 180.000 5.0 2 +J83 sp2_sp2_144 CAM CAB CAO NAS 180.000 5.0 2 +J83 sp2_sp2_137 CAO CAB CBE CBF 180.000 5.0 2 +J83 sp2_sp2_140 CAM CAB CBE CBJ 180.000 5.0 2 +J83 const_133 CBF CBE CBJ CBI 0.000 0.0 1 +J83 const_136 CAB CBE CBJ H24 0.000 0.0 1 +J83 const_73 CBJ CBE CBF CBG 0.000 0.0 1 +J83 const_76 CAB CBE CBF H28 0.000 0.0 1 +J83 const_89 CBH CBI CBJ CBE 0.000 0.0 1 +J83 const_92 H25 CBI CBJ H24 0.000 0.0 1 +J83 const_85 CBG CBH CBI CBJ 0.000 0.0 1 +J83 const_88 H26 CBH CBI H25 0.000 0.0 1 +J83 const_81 CBF CBG CBH CBI 0.000 0.0 1 +J83 const_84 H27 CBG CBH H26 0.000 0.0 1 +J83 const_77 CBE CBF CBG CBH 0.000 0.0 1 +J83 const_80 H28 CBF CBG H27 0.000 0.0 1 +J83 sp2_sp2_145 CBE CAB CAM CAL 180.000 5.0 2 +J83 sp2_sp2_148 CAO CAB CAM NAN 180.000 5.0 2 +J83 const_25 CAL CAM NAN CAJ 0.000 0.0 1 +J83 sp2_sp2_155 CBK CAC CAR CAQ 180.000 5.0 2 +J83 sp2_sp2_158 CAT CAC CAR NAS 180.000 5.0 2 +J83 const_153 CAQ CAR NAS CAO 0.000 0.0 1 +J83 const_27 CAP CAQ CAR NAS 0.000 0.0 1 +J83 const_30 H22 CAQ CAR CAC 0.000 0.0 1 +J83 const_41 CAU CAT NAX CAW 0.000 0.0 1 +J83 sp2_sp2_163 CAR CAC CAT CAU 180.000 5.0 2 +J83 sp2_sp2_166 CBK CAC CAT NAX 180.000 5.0 2 +J83 const_169 NAX CAT CAU CAV 0.000 0.0 1 +J83 const_172 CAC CAT CAU H3 0.000 0.0 1 +J83 const_49 CAT CAU CAV CAW 0.000 0.0 1 +J83 const_52 H3 CAU CAV H4 0.000 0.0 1 +J83 const_45 CAU CAV CAW NAX 0.000 0.0 1 +J83 const_48 H4 CAV CAW CAD 0.000 0.0 1 +J83 sp2_sp2_185 CAE CAD CAW CAV 180.000 5.0 2 +J83 sp2_sp2_188 CBQ CAD CAW NAX 180.000 5.0 2 +J83 const_43 CAV CAW NAX CAT 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J83 plan-1 CAA 0.020 +J83 plan-1 CAB 0.020 +J83 plan-1 CAJ 0.020 +J83 plan-1 CAK 0.020 +J83 plan-1 CAL 0.020 +J83 plan-1 CAM 0.020 +J83 plan-1 H1 0.020 +J83 plan-1 H2 0.020 +J83 plan-1 NAN 0.020 +J83 plan-2 CAA 0.020 +J83 plan-2 CAY 0.020 +J83 plan-2 CAZ 0.020 +J83 plan-2 CBA 0.020 +J83 plan-2 CBB 0.020 +J83 plan-2 CBC 0.020 +J83 plan-2 CBD 0.020 +J83 plan-2 H5 0.020 +J83 plan-2 H6 0.020 +J83 plan-2 H7 0.020 +J83 plan-2 H8 0.020 +J83 plan-2 H9 0.020 +J83 plan-3 CAD 0.020 +J83 plan-3 CBQ 0.020 +J83 plan-3 CBR 0.020 +J83 plan-3 CBS 0.020 +J83 plan-3 CBT 0.020 +J83 plan-3 CBU 0.020 +J83 plan-3 CBV 0.020 +J83 plan-3 H10 0.020 +J83 plan-3 H11 0.020 +J83 plan-3 H12 0.020 +J83 plan-3 H13 0.020 +J83 plan-3 H14 0.020 +J83 plan-4 CAA 0.020 +J83 plan-4 CAD 0.020 +J83 plan-4 CAE 0.020 +J83 plan-4 CAF 0.020 +J83 plan-4 CAG 0.020 +J83 plan-4 CAH 0.020 +J83 plan-4 H20 0.020 +J83 plan-4 H21 0.020 +J83 plan-4 NAI 0.020 +J83 plan-5 CAC 0.020 +J83 plan-5 CAD 0.020 +J83 plan-5 CAT 0.020 +J83 plan-5 CAU 0.020 +J83 plan-5 CAV 0.020 +J83 plan-5 CAW 0.020 +J83 plan-5 H3 0.020 +J83 plan-5 H4 0.020 +J83 plan-5 NAX 0.020 +J83 plan-6 CAC 0.020 +J83 plan-6 CBK 0.020 +J83 plan-6 CBL 0.020 +J83 plan-6 CBM 0.020 +J83 plan-6 CBN 0.020 +J83 plan-6 CBO 0.020 +J83 plan-6 CBP 0.020 +J83 plan-6 H15 0.020 +J83 plan-6 H16 0.020 +J83 plan-6 H17 0.020 +J83 plan-6 H18 0.020 +J83 plan-6 H19 0.020 +J83 plan-7 CAB 0.020 +J83 plan-7 CAC 0.020 +J83 plan-7 CAO 0.020 +J83 plan-7 CAP 0.020 +J83 plan-7 CAQ 0.020 +J83 plan-7 CAR 0.020 +J83 plan-7 H22 0.020 +J83 plan-7 H23 0.020 +J83 plan-7 NAS 0.020 +J83 plan-8 CAB 0.020 +J83 plan-8 CBE 0.020 +J83 plan-8 CBF 0.020 +J83 plan-8 CBG 0.020 +J83 plan-8 CBH 0.020 +J83 plan-8 CBI 0.020 +J83 plan-8 CBJ 0.020 +J83 plan-8 H24 0.020 +J83 plan-8 H25 0.020 +J83 plan-8 H26 0.020 +J83 plan-8 H27 0.020 +J83 plan-8 H28 0.020 +J83 plan-9 CAD 0.020 +J83 plan-9 CAE 0.020 +J83 plan-9 CAW 0.020 +J83 plan-9 CBQ 0.020 +J83 plan-10 CAC 0.020 +J83 plan-10 CAR 0.020 +J83 plan-10 CAT 0.020 +J83 plan-10 CBK 0.020 +J83 plan-11 CAB 0.020 +J83 plan-11 CAM 0.020 +J83 plan-11 CAO 0.020 +J83 plan-11 CBE 0.020 +J83 plan-12 CAA 0.020 +J83 plan-12 CAH 0.020 +J83 plan-12 CAJ 0.020 +J83 plan-12 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J83 ring-1 CAJ YES +J83 ring-1 CAL YES +J83 ring-1 CAK YES +J83 ring-1 CAM YES +J83 ring-1 NAN YES +J83 ring-2 CAY YES +J83 ring-2 CAZ YES +J83 ring-2 CBA YES +J83 ring-2 CBB YES +J83 ring-2 CBC YES +J83 ring-2 CBD YES +J83 ring-3 CBV YES +J83 ring-3 CBU YES +J83 ring-3 CBT YES +J83 ring-3 CBS YES +J83 ring-3 CBR YES +J83 ring-3 CBQ YES +J83 ring-4 CAH YES +J83 ring-4 NAI YES +J83 ring-4 CAG YES +J83 ring-4 CAF YES +J83 ring-4 CAE YES +J83 ring-5 CAT YES +J83 ring-5 CAU YES +J83 ring-5 CAV YES +J83 ring-5 CAW YES +J83 ring-5 NAX YES +J83 ring-6 CBK YES +J83 ring-6 CBP YES +J83 ring-6 CBO YES +J83 ring-6 CBN YES +J83 ring-6 CBM YES +J83 ring-6 CBL YES +J83 ring-7 CAR YES +J83 ring-7 NAS YES +J83 ring-7 CAQ YES +J83 ring-7 CAP YES +J83 ring-7 CAO YES +J83 ring-8 CBE YES +J83 ring-8 CBJ YES +J83 ring-8 CBI YES +J83 ring-8 CBH YES +J83 ring-8 CBG YES +J83 ring-8 CBF YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J83 acedrg 290 "dictionary generator" +J83 acedrg_database 12 "data source" +J83 rdkit 2019.09.1 "Chemoinformatics tool" +J83 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J83 servalcat 0.4.62 'optimization tool' diff --git a/j/J85.cif b/j/J85.cif new file mode 100644 index 0000000000..fba934e1a3 --- /dev/null +++ b/j/J85.cif @@ -0,0 +1,137 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J85 J85 . NON-POLYMER 14 11 . + +data_comp_J85 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J85 MO1 MO1 MO MO 3.00 57.361 31.113 38.845 +J85 MO3 MO3 MO MO 10.00 61.014 31.883 34.946 +J85 MO4 MO4 MO MO 8.00 58.124 30.559 35.565 +J85 MO7 MO7 MO MO 3.00 58.036 33.589 36.779 +J85 MO8 MO8 MO MO 3.00 58.459 33.441 33.694 +J85 O10 O10 O O -1 59.060 34.461 38.204 +J85 O12 O12 O O -1 56.065 32.514 38.399 +J85 O11 O11 O O -2 59.193 32.038 34.850 +J85 O31 O31 O O -2 62.682 32.151 35.648 +J85 O32 O32 O O -2 61.117 33.575 34.258 +J85 O33 O33 O O -2 61.348 30.951 33.614 +J85 O41 O41 O O -2 60.759 30.614 36.240 +J85 O42 O42 O O -2 57.454 31.729 36.987 +J85 O44 O44 O O -2 57.056 29.079 36.279 +J85 O45 O45 O O -2 58.794 29.388 34.142 +J85 O81 O81 O O -1 58.271 33.126 31.769 +J85 H1 H1 H H 0 58.515 34.812 38.778 +J85 H2 H2 H H 0 55.261 32.205 38.497 +J85 H8 H8 H H 0 57.431 33.092 31.563 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J85 O10 O(H) +J85 O12 O(H) +J85 O11 O +J85 O31 O +J85 O32 O +J85 O33 O +J85 O41 O +J85 O42 O +J85 O44 O +J85 O45 O +J85 O81 O(H) +J85 H1 H(O) +J85 H2 H(O) +J85 H8 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J85 MO1 O12 SING n 1.96 0.23 1.96 0.23 +J85 MO3 O11 SING n 1.83 0.04 1.83 0.04 +J85 MO3 O31 SING n 1.83 0.04 1.83 0.04 +J85 MO3 O32 SING n 1.83 0.04 1.83 0.04 +J85 MO3 O33 SING n 1.66 0.03 1.66 0.03 +J85 MO4 O11 SING n 1.96 0.23 1.96 0.23 +J85 MO4 O42 SING n 1.96 0.23 1.96 0.23 +J85 MO4 O44 SING n 1.96 0.23 1.96 0.23 +J85 MO4 O45 DOUB n 1.96 0.23 1.96 0.23 +J85 MO7 O10 SING n 1.96 0.23 1.96 0.23 +J85 MO7 O42 SING n 1.96 0.23 1.96 0.23 +J85 MO8 O11 SING n 1.96 0.23 1.96 0.23 +J85 MO8 O81 SING n 1.96 0.23 1.96 0.23 +J85 O42 MO1 SING n 1.96 0.23 1.96 0.23 +J85 MO3 O41 SING n 1.83 0.04 1.83 0.04 +J85 O10 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +J85 O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +J85 O81 H8 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J85 MO1 O12 H2 109.47 5.0 +J85 MO7 O10 H1 109.47 5.0 +J85 MO8 O81 H8 109.47 5.0 +J85 O12 MO1 O42 65.86 5.0 +J85 O32 MO3 O33 101.548 2.503 +J85 O32 MO3 O11 87.624 5.078 +J85 O32 MO3 O31 87.624 5.078 +J85 O32 MO3 O41 155.582 3.277 +J85 O33 MO3 O11 101.548 2.503 +J85 O33 MO3 O31 101.548 2.503 +J85 O33 MO3 O41 101.548 2.503 +J85 O11 MO3 O31 155.582 3.277 +J85 O11 MO3 O41 87.624 5.078 +J85 O31 MO3 O41 87.624 5.078 +J85 O45 MO4 O11 90.0 5.0 +J85 O45 MO4 O44 90.0 5.0 +J85 O45 MO4 O42 180.0 5.0 +J85 O11 MO4 O44 180.0 5.0 +J85 O11 MO4 O42 90.0 5.0 +J85 O44 MO4 O42 90.0 5.0 +J85 O42 MO7 O10 120.001 5.0 +J85 O11 MO8 O81 120.001 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J85 acedrg 290 "dictionary generator" +J85 acedrg_database 12 "data source" +J85 rdkit 2019.09.1 "Chemoinformatics tool" +J85 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J85 servalcat 0.4.62 'optimization tool' diff --git a/j/J8B.cif b/j/J8B.cif new file mode 100644 index 0000000000..faa453796b --- /dev/null +++ b/j/J8B.cif @@ -0,0 +1,476 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J8B J8B j8b NON-POLYMER 1 1 '.' + +data_comp_J8B +_chem_comp.id J8B +_chem_comp.name "Molybdate cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo8 O26" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2019-02-09 +_chem_comp.pdbx_modified_date 2019-02-15 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 1183.504 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code J8B +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6H8B +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +J8B O1 O1 O O 0 1 N N N N N N 44.810 36.301 33.436 O1 J8B 1 +J8B MO1 MO1 MO MO 0 0 N N N N N N 45.219 35.069 32.105 MO1 J8B 2 +J8B O2 O2 O O 0 1 N N N N N N 44.298 35.653 30.633 O2 J8B 3 +J8B MO2 MO2 MO MO 0 0 N N N N N N 43.932 32.147 31.551 MO2 J8B 4 +J8B O3 O3 O O 0 1 N N N N N N 46.996 35.516 31.479 O3 J8B 5 +J8B MO3 MO3 MO MO 0 0 N N N N N N 48.380 35.375 32.936 MO3 J8B 6 +J8B O4 O4 O O 0 1 N N N N N N 46.800 34.048 33.429 O4 J8B 7 +J8B MO4 MO4 MO MO 0 0 N N N N N N 47.054 32.216 32.959 MO4 J8B 8 +J8B O5 O5 O O 0 1 N N N N N N 45.875 33.268 31.237 O5 J8B 9 +J8B MO5 MO5 MO MO 0 0 N N N N N N 44.991 29.252 29.461 MO5 J8B 10 +J8B O6 O6 O O 0 1 N N N N N N 42.966 32.742 30.245 O6 J8B 11 +J8B MO6 MO6 MO MO 0 0 N N N N N N 49.729 32.212 31.050 MO6 J8B 12 +J8B O7 O7 O O 0 1 N N N N N N 45.296 31.500 33.088 O7 J8B 13 +J8B MO7 MO7 MO MO 0 0 N N N N N N 48.395 29.293 30.119 MO7 J8B 14 +J8B O8 O8 O O 0 1 N N N N N N 42.903 30.962 32.298 O8 J8B 15 +J8B MO8 MO8 MO MO 0 0 N N N N N N 46.598 32.207 29.548 MO8 J8B 16 +J8B O9 O9 O O 0 1 N N N N N N 49.599 36.203 31.731 O9 J8B 17 +J8B O11 O10 O O 0 1 N N N N N N 47.775 31.082 31.331 O11 J8B 18 +J8B O12 O11 O O 0 1 N N N N N N 48.046 31.556 34.327 O12 J8B 19 +J8B O13 O12 O O 0 1 N N N N N N 43.690 28.624 30.478 O13 J8B 20 +J8B O14 O13 O O 0 1 N N N N N N 46.505 28.799 30.594 O14 J8B 21 +J8B O15 O14 O O 0 1 N N N N N N 44.011 30.430 28.237 O15 J8B 22 +J8B O16 O15 O O 0 1 N N N N N N 46.857 30.395 28.965 O16 J8B 23 +J8B O17 O16 O O 0 1 N N N N N N 49.814 30.665 29.774 O17 J8B 24 +J8B O18 O17 O O 0 1 N N N N N N 50.909 33.389 30.368 O18 J8B 25 +J8B O19 O18 O O 0 1 N N N N N N 50.616 31.388 32.460 O19 J8B 26 +J8B O20 O19 O O 0 1 N N N N N N 48.326 33.013 29.517 O20 J8B 27 +J8B O21 O20 O O 0 1 N N N N N N 49.025 28.603 31.640 O21 J8B 28 +J8B O22 O21 O O 0 1 N N N N N N 45.618 32.844 28.240 O22 J8B 29 +J8B O23 O22 O O 0 1 N N N N N N 48.905 28.240 28.652 O23 J8B 30 +J8B O24 O23 O O 0 1 N N N N N N 43.986 33.703 32.699 O24 J8B 31 +J8B O25 O24 O O 0 1 N N N N N N 45.254 30.966 30.668 O25 J8B 32 +J8B O26 O25 O O 0 1 N N N N N N 48.475 33.498 31.879 O26 J8B 33 +J8B O27 O26 O O 0 1 N N N N N N 47.876 36.743 33.928 O27 J8B 34 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +J8B O1 MO1 SING N N 1 1.7 0.02 1.7 0.02 +J8B MO1 O2 SING N N 2 1.7 0.02 1.7 0.02 +J8B MO1 O3 SING N N 3 1.7 0.02 1.7 0.02 +J8B MO1 O4 SING N N 4 1.7 0.02 1.7 0.02 +J8B MO1 O5 SING N N 5 1.7 0.02 1.7 0.02 +J8B MO1 O24 SING N N 6 1.7 0.02 1.7 0.02 +J8B MO2 O5 SING N N 7 1.7 0.02 1.7 0.02 +J8B MO2 O6 SING N N 8 1.7 0.02 1.7 0.02 +J8B MO2 O7 SING N N 9 1.7 0.02 1.7 0.02 +J8B MO2 O8 SING N N 10 1.7 0.02 1.7 0.02 +J8B MO2 O24 SING N N 11 1.7 0.02 1.7 0.02 +J8B MO2 O25 SING N N 12 1.7 0.02 1.7 0.02 +J8B O3 MO3 SING N N 13 1.7 0.02 1.7 0.02 +J8B MO3 O4 SING N N 14 1.7 0.02 1.7 0.02 +J8B MO3 O9 SING N N 15 1.7 0.02 1.7 0.02 +J8B MO3 O26 SING N N 16 1.7 0.02 1.7 0.02 +J8B MO3 O27 SING N N 17 1.7 0.02 1.7 0.02 +J8B O4 MO4 SING N N 18 1.7 0.02 1.7 0.02 +J8B MO4 O5 SING N N 19 1.7 0.02 1.7 0.02 +J8B MO4 O7 SING N N 20 1.7 0.02 1.7 0.02 +J8B MO4 O11 SING N N 21 1.7 0.02 1.7 0.02 +J8B MO4 O12 SING N N 22 1.7 0.02 1.7 0.02 +J8B MO4 O26 SING N N 23 1.7 0.02 1.7 0.02 +J8B O5 MO8 SING N N 24 1.83 0.04 1.83 0.04 +J8B MO5 O13 SING N N 25 1.71 0.02 1.71 0.02 +J8B MO5 O14 SING N N 26 1.71 0.02 1.71 0.02 +J8B MO5 O15 SING N N 27 1.71 0.02 1.71 0.02 +J8B MO5 O16 SING N N 28 1.71 0.02 1.71 0.02 +J8B MO5 O25 SING N N 29 1.7 0.01 1.7 0.01 +J8B MO6 O11 SING N N 30 1.7 0.02 1.7 0.02 +J8B MO6 O17 SING N N 31 1.7 0.02 1.7 0.02 +J8B MO6 O18 SING N N 32 1.7 0.02 1.7 0.02 +J8B MO6 O19 SING N N 33 1.7 0.02 1.7 0.02 +J8B MO6 O20 SING N N 34 1.7 0.02 1.7 0.02 +J8B MO6 O26 SING N N 35 1.7 0.02 1.7 0.02 +J8B MO7 O11 SING N N 36 1.7 0.02 1.7 0.02 +J8B MO7 O14 SING N N 37 1.7 0.02 1.7 0.02 +J8B MO7 O16 SING N N 38 1.7 0.02 1.7 0.02 +J8B MO7 O17 SING N N 39 1.7 0.02 1.7 0.02 +J8B MO7 O21 SING N N 40 1.7 0.02 1.7 0.02 +J8B MO7 O23 SING N N 41 1.7 0.02 1.7 0.02 +J8B MO8 O16 SING N N 42 1.83 0.04 1.83 0.04 +J8B MO8 O20 SING N N 43 1.83 0.04 1.83 0.04 +J8B MO8 O22 SING N N 44 1.66 0.03 1.66 0.03 +J8B MO8 O25 SING N N 45 1.83 0.04 1.83 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +J8B InChI InChI 1.03 InChI=1S/8Mo.14H2O.12O/h;;;;;;;;14*1H2;;;;;;;;;;;;/q2*+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14 +J8B InChIKey InChI 1.03 VDJFCWAFEZEUOL-UHFFFAOYSA-A +J8B SMILES_CANONICAL CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]12O[Mo]34O[Mo]5O[Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2)O4 +J8B SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]12O[Mo]34O[Mo]5O[Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2)O4 +J8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][Mo]12(O[Mo]34(O1[Mo]56(O2[Mo]78(O59[Mo]1(O7)(O[Mo]2(O1[Mo]91(O8)(O2[Mo](O13)(O6)(O4)([O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O]" +J8B SMILES "OpenEye OEToolkits" 2.0.7 "[O][Mo]12(O[Mo]34(O1[Mo]56(O2[Mo]78(O59[Mo]1(O7)(O[Mo]2(O1[Mo]91(O8)(O2[Mo](O13)(O6)(O4)([O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O]" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +J8B 'Create component' 2019-02-09 RCSB +J8B 'Initial release' 2019-02-20 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +J8B O1 O 8.346 2.444 1 +J8B MO1 Mo 7.559 2.319 2 +J8B O2 O 8.438 2.211 3 +J8B MO2 Mo 8.108 0.270 4 +J8B O3 O 8.308 3.618 5 +J8B MO3 Mo 7.009 4.368 6 +J8B O4 O 6.259 3.069 7 +J8B MO4 Mo 5.510 1.770 8 +J8B O5 O 6.764 1.046 9 +J8B MO5 Mo 6.608 -2.328 10 +J8B O6 O 6.652 -0.093 11 +J8B MO6 Mo 4.473 -1.055 12 +J8B O7 O 5.898 0.321 13 +J8B MO7 Mo 4.255 -0.402 14 +J8B O8 O 7.358 1.569 15 +J8B MO8 Mo 6.764 -0.402 16 +J8B O9 O 8.308 5.118 17 +J8B O11 O 4.255 1.046 18 +J8B O12 O 4.210 2.520 19 +J8B O13 O 8.108 -2.328 20 +J8B O14 O 5.858 -3.627 21 +J8B O15 O 7.358 -3.627 22 +J8B O16 O 5.510 -0.857 23 +J8B O17 O 3.000 -1.127 24 +J8B O18 O 5.857 -1.791 25 +J8B O19 O 4.473 -2.623 26 +J8B O20 O 5.831 -1.770 27 +J8B O21 O 4.118 -1.729 28 +J8B O22 O 8.169 -0.753 29 +J8B O23 O 3.001 0.052 30 +J8B O24 O 8.858 1.569 31 +J8B O25 O 7.358 -1.029 32 +J8B O26 O 4.473 0.513 33 +J8B O27 O 7.009 2.868 34 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +J8B O1 MO1 SINGLE NONE 1 +J8B MO1 O2 SINGLE NONE 2 +J8B MO1 O3 SINGLE NONE 3 +J8B MO1 O4 SINGLE NONE 4 +J8B O5 MO1 SINGLE BEGINWEDGE 5 +J8B MO1 O24 SINGLE NONE 6 +J8B MO2 O5 SINGLE NONE 7 +J8B MO2 O6 SINGLE NONE 8 +J8B MO2 O7 SINGLE NONE 9 +J8B MO2 O8 SINGLE NONE 10 +J8B MO2 O24 SINGLE NONE 11 +J8B MO2 O25 SINGLE NONE 12 +J8B O3 MO3 SINGLE NONE 13 +J8B MO3 O4 SINGLE NONE 14 +J8B MO3 O9 SINGLE NONE 15 +J8B MO3 O26 SINGLE NONE 16 +J8B MO3 O27 SINGLE NONE 17 +J8B O4 MO4 SINGLE NONE 18 +J8B MO4 O5 SINGLE NONE 19 +J8B MO4 O7 SINGLE NONE 20 +J8B MO4 O11 SINGLE NONE 21 +J8B MO4 O12 SINGLE NONE 22 +J8B MO4 O26 SINGLE NONE 23 +J8B O5 MO8 SINGLE NONE 24 +J8B MO5 O13 SINGLE NONE 25 +J8B MO5 O14 SINGLE NONE 26 +J8B MO5 O15 SINGLE NONE 27 +J8B MO5 O16 SINGLE NONE 28 +J8B MO5 O25 SINGLE NONE 29 +J8B MO6 O11 SINGLE NONE 30 +J8B MO6 O17 SINGLE NONE 31 +J8B MO6 O18 SINGLE NONE 32 +J8B MO6 O19 SINGLE NONE 33 +J8B MO6 O20 SINGLE NONE 34 +J8B MO6 O26 SINGLE NONE 35 +J8B MO7 O11 SINGLE NONE 36 +J8B MO7 O14 SINGLE NONE 37 +J8B MO7 O16 SINGLE NONE 38 +J8B MO7 O17 SINGLE NONE 39 +J8B MO7 O21 SINGLE NONE 40 +J8B MO7 O23 SINGLE NONE 41 +J8B MO8 O16 SINGLE NONE 42 +J8B MO8 O20 SINGLE NONE 43 +J8B MO8 O22 SINGLE NONE 44 +J8B MO8 O25 SINGLE NONE 45 + +_pdbe_chem_comp_substructure.comp_id J8B +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'O1[Mo-4]2[O+6]3[Mo-5]45O[Mo-4]67O[Mo-4]13[O+6]6[Mo-7]136O[Mo-3]8(O[Mo-3]9(O[Mo-4]([O+6]71)[O+6]93)[O@+4]486)[O+6]25' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/8Mo.12O/q-7;-5;4*-4;2*-3;;;;;;;+4;5*+6' +_pdbe_chem_comp_substructure.substructure_inchikeys NSIDHGLNEZSRAF-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +J8B MO1 S1 1 +J8B MO2 S1 1 +J8B O3 S1 1 +J8B MO3 S1 1 +J8B O4 S1 1 +J8B MO4 S1 1 +J8B O5 S1 1 +J8B MO5 S1 1 +J8B MO6 S1 1 +J8B O7 S1 1 +J8B MO7 S1 1 +J8B MO8 S1 1 +J8B O11 S1 1 +J8B O14 S1 1 +J8B O16 S1 1 +J8B O17 S1 1 +J8B O20 S1 1 +J8B O24 S1 1 +J8B O25 S1 1 +J8B O26 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id J8B +_pdbe_chem_comp_rdkit_properties.exactmw 1199.111 +_pdbe_chem_comp_rdkit_properties.amw 1183.494 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 26 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 6 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 34 +_pdbe_chem_comp_rdkit_properties.NumAtoms 34 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 34 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 190.528 +_pdbe_chem_comp_rdkit_properties.tpsa 347.480 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.504 +_pdbe_chem_comp_rdkit_properties.CrippenMR 22.631 +_pdbe_chem_comp_rdkit_properties.chi0v 29.936 +_pdbe_chem_comp_rdkit_properties.chi1v 44.371 +_pdbe_chem_comp_rdkit_properties.chi2v 245.000 +_pdbe_chem_comp_rdkit_properties.chi3v 245.000 +_pdbe_chem_comp_rdkit_properties.chi4v 511.850 +_pdbe_chem_comp_rdkit_properties.chi0n 13.880 +_pdbe_chem_comp_rdkit_properties.chi1n 7.500 +_pdbe_chem_comp_rdkit_properties.chi2n 7.000 +_pdbe_chem_comp_rdkit_properties.chi3n 7.000 +_pdbe_chem_comp_rdkit_properties.chi4n 8.046 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.466 +_pdbe_chem_comp_rdkit_properties.kappa1 22.067 +_pdbe_chem_comp_rdkit_properties.kappa2 2.675 +_pdbe_chem_comp_rdkit_properties.kappa3 0.697 +_pdbe_chem_comp_rdkit_properties.Phi 1.736 + +_pdbe_chem_comp_external_mappings.comp_id J8B +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id J8B + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J8B O24 MO1 O4 89.16 10.983 +J8B O24 MO1 O5 89.16 10.983 +J8B O24 MO1 O1 89.16 10.983 +J8B O24 MO1 O2 89.16 10.983 +J8B O24 MO1 O3 159.804 8.575 +J8B O4 MO1 O5 89.16 10.983 +J8B O4 MO1 O1 89.16 10.983 +J8B O4 MO1 O2 159.747 8.438 +J8B O4 MO1 O3 89.16 10.983 +J8B O5 MO1 O1 159.747 8.438 +J8B O5 MO1 O2 89.16 10.983 +J8B O5 MO1 O3 89.16 10.983 +J8B O1 MO1 O2 89.16 10.983 +J8B O1 MO1 O3 89.16 10.983 +J8B O2 MO1 O3 89.16 10.983 +J8B O6 MO2 O7 159.719 8.424 +J8B O6 MO2 O8 89.157 11.003 +J8B O6 MO2 O24 89.157 11.003 +J8B O6 MO2 O25 89.157 11.003 +J8B O6 MO2 O5 89.157 11.003 +J8B O7 MO2 O8 89.157 11.003 +J8B O7 MO2 O24 89.157 11.003 +J8B O7 MO2 O25 89.157 11.003 +J8B O7 MO2 O5 89.157 11.003 +J8B O8 MO2 O24 89.157 11.003 +J8B O8 MO2 O25 89.157 11.003 +J8B O8 MO2 O5 159.719 8.424 +J8B O24 MO2 O25 159.779 8.569 +J8B O24 MO2 O5 89.157 11.003 +J8B O25 MO2 O5 89.157 11.003 +J8B O4 MO3 O26 89.156 11.008 +J8B O4 MO3 O3 89.156 11.008 +J8B O4 MO3 O27 89.156 11.008 +J8B O4 MO3 O9 159.724 8.477 +J8B O26 MO3 O3 89.156 11.008 +J8B O26 MO3 O27 159.724 8.477 +J8B O26 MO3 O9 89.156 11.008 +J8B O3 MO3 O27 89.156 11.008 +J8B O3 MO3 O9 89.156 11.008 +J8B O27 MO3 O9 89.156 11.008 +J8B O7 MO4 O4 89.153 11.03 +J8B O7 MO4 O5 89.153 11.03 +J8B O7 MO4 O11 89.153 11.03 +J8B O7 MO4 O12 89.153 11.03 +J8B O7 MO4 O26 159.706 8.601 +J8B O4 MO4 O5 89.153 11.03 +J8B O4 MO4 O11 159.775 8.765 +J8B O4 MO4 O12 89.153 11.03 +J8B O4 MO4 O26 89.153 11.03 +J8B O5 MO4 O11 89.153 11.03 +J8B O5 MO4 O12 159.775 8.765 +J8B O5 MO4 O26 89.153 11.03 +J8B O11 MO4 O12 89.153 11.03 +J8B O11 MO4 O26 89.153 11.03 +J8B O12 MO4 O26 89.153 11.03 +J8B O15 MO5 O16 88.68 9.049 +J8B O15 MO5 O13 88.68 9.049 +J8B O15 MO5 O14 158.127 7.298 +J8B O15 MO5 O25 91.464 10.878 +J8B O16 MO5 O13 158.127 7.298 +J8B O16 MO5 O14 88.68 9.049 +J8B O16 MO5 O25 91.464 10.878 +J8B O13 MO5 O14 88.68 9.049 +J8B O13 MO5 O25 91.464 10.878 +J8B O14 MO5 O25 91.464 10.878 +J8B O17 MO6 O20 89.152 11.043 +J8B O17 MO6 O11 89.152 11.043 +J8B O17 MO6 O19 89.152 11.043 +J8B O17 MO6 O26 159.628 8.423 +J8B O17 MO6 O18 89.152 11.043 +J8B O20 MO6 O11 89.152 11.043 +J8B O20 MO6 O19 159.684 8.561 +J8B O20 MO6 O26 89.152 11.043 +J8B O20 MO6 O18 89.152 11.043 +J8B O11 MO6 O19 89.152 11.043 +J8B O11 MO6 O26 89.152 11.043 +J8B O11 MO6 O18 159.628 8.423 +J8B O19 MO6 O26 89.152 11.043 +J8B O19 MO6 O18 89.152 11.043 +J8B O26 MO6 O18 89.152 11.043 +J8B O23 MO7 O16 89.15 11.023 +J8B O23 MO7 O17 89.15 11.023 +J8B O23 MO7 O14 89.15 11.023 +J8B O23 MO7 O21 89.15 11.023 +J8B O23 MO7 O11 159.696 8.536 +J8B O16 MO7 O17 89.15 11.023 +J8B O16 MO7 O14 89.15 11.023 +J8B O16 MO7 O21 159.696 8.536 +J8B O16 MO7 O11 89.15 11.023 +J8B O17 MO7 O14 159.762 8.696 +J8B O17 MO7 O21 89.15 11.023 +J8B O17 MO7 O11 89.15 11.023 +J8B O14 MO7 O21 89.15 11.023 +J8B O14 MO7 O11 89.15 11.023 +J8B O21 MO7 O11 89.15 11.023 +J8B O16 MO8 O20 87.624 5.078 +J8B O16 MO8 O22 101.548 2.503 +J8B O16 MO8 O25 87.624 5.078 +J8B O16 MO8 O5 155.582 3.277 +J8B O20 MO8 O22 101.548 2.503 +J8B O20 MO8 O25 155.582 3.277 +J8B O20 MO8 O5 87.624 5.078 +J8B O22 MO8 O25 101.548 2.503 +J8B O22 MO8 O5 101.548 2.503 +J8B O25 MO8 O5 87.624 5.078 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J8B servalcat 0.4.62 'optimization tool' diff --git a/j/J8E.cif b/j/J8E.cif new file mode 100644 index 0000000000..c000adc9d5 --- /dev/null +++ b/j/J8E.cif @@ -0,0 +1,132 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J8E J8E . NON-POLYMER 12 10 . + +data_comp_J8E + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J8E MO3 MO3 MO MO 10.00 60.457 31.098 12.359 +J8E MO4 MO4 MO MO 10.00 58.150 30.624 12.647 +J8E MO7 MO7 MO MO 3.00 58.279 33.782 14.427 +J8E MO8 MO8 MO MO 3.00 58.761 33.534 10.657 +J8E O11 O11 O O -2 57.696 32.069 13.675 +J8E O31 O31 O O -2 61.011 30.008 11.236 +J8E O32 O32 O O -2 61.750 30.993 13.649 +J8E O33 O33 O O -2 61.300 32.635 11.834 +J8E O34 O34 O O -2 59.451 30.019 13.465 +J8E O41 O41 O O -2 58.968 31.783 11.514 +J8E O44 O44 O O -2 56.753 29.730 13.420 +J8E O45 O45 O O -2 58.016 29.463 11.239 +J8E O81 O81 O O -1 58.348 33.646 8.745 +J8E O91 O91 O O -1 57.701 34.310 16.224 +J8E H6 H6 H H 0 57.489 33.652 8.635 +J8E H7 H7 H H 0 56.836 34.320 16.258 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J8E O11 O +J8E O31 O +J8E O32 O +J8E O33 O +J8E O34 O +J8E O41 O +J8E O44 O +J8E O45 O +J8E O81 O(H) +J8E O91 O(H) +J8E H6 H(O) +J8E H7 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J8E O11 MO4 SING n 1.83 0.04 1.83 0.04 +J8E O11 MO7 SING n 1.96 0.23 1.96 0.23 +J8E O31 MO3 SING n 1.66 0.03 1.66 0.03 +J8E O32 MO3 SING n 1.83 0.04 1.83 0.04 +J8E O33 MO3 SING n 1.83 0.04 1.83 0.04 +J8E O34 MO3 SING n 1.83 0.04 1.83 0.04 +J8E O34 MO4 SING n 1.66 0.03 1.66 0.03 +J8E O41 MO3 SING n 1.83 0.04 1.83 0.04 +J8E O41 MO4 SING n 1.83 0.04 1.83 0.04 +J8E O41 MO8 SING n 1.96 0.23 1.96 0.23 +J8E O44 MO4 SING n 1.83 0.04 1.83 0.04 +J8E O45 MO4 SING n 1.83 0.04 1.83 0.04 +J8E O81 MO8 SING n 1.96 0.23 1.96 0.23 +J8E O91 MO7 SING n 1.96 0.23 1.96 0.23 +J8E O81 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +J8E O91 H7 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J8E MO7 O91 H7 109.47 5.0 +J8E MO8 O81 H6 109.47 5.0 +J8E O31 MO3 O32 101.548 2.503 +J8E O31 MO3 O33 101.548 2.503 +J8E O31 MO3 O34 101.548 2.503 +J8E O31 MO3 O41 101.548 2.503 +J8E O32 MO3 O33 87.624 5.078 +J8E O32 MO3 O34 87.624 5.078 +J8E O32 MO3 O41 155.582 3.277 +J8E O33 MO3 O34 155.582 3.277 +J8E O33 MO3 O41 87.624 5.078 +J8E O34 MO3 O41 87.624 5.078 +J8E O44 MO4 O45 87.624 5.078 +J8E O44 MO4 O11 87.624 5.078 +J8E O44 MO4 O34 101.548 2.503 +J8E O44 MO4 O41 155.582 3.277 +J8E O45 MO4 O11 155.582 3.277 +J8E O45 MO4 O34 101.548 2.503 +J8E O45 MO4 O41 87.624 5.078 +J8E O11 MO4 O34 101.548 2.503 +J8E O11 MO4 O41 87.624 5.078 +J8E O34 MO4 O41 101.548 2.503 +J8E O11 MO7 O91 120.001 5.0 +J8E O81 MO8 O41 120.001 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8E acedrg 290 "dictionary generator" +J8E acedrg_database 12 "data source" +J8E rdkit 2019.09.1 "Chemoinformatics tool" +J8E servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +J8E servalcat 0.4.62 'optimization tool' diff --git a/j/JCT.cif b/j/JCT.cif new file mode 100644 index 0000000000..f27c47a0db --- /dev/null +++ b/j/JCT.cif @@ -0,0 +1,620 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JCT JCT "biotinylated ruthenium cyclopentadienide" NON-POLYMER 73 40 . + +data_comp_JCT + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JCT RU1 RU1 RU RU 4.00 29.503 25.121 -15.879 +JCT C1 C1 C CR5 0 18.210 28.436 -7.251 +JCT N1 N1 N NH1 0 19.542 28.559 -7.104 +JCT O1 O1 O O 0 17.378 28.365 -6.334 +JCT S1 S1 S S2 0 20.049 26.106 -9.394 +JCT C2 C2 C CH1 0 20.259 28.549 -8.360 +JCT N2 N2 N NH1 0 17.940 28.411 -8.569 +JCT O2 O2 O O 0 18.758 25.644 -16.978 +JCT C3 C3 C CH2 0 21.101 27.289 -8.563 +JCT N3 N3 N NR6 0 20.361 25.482 -15.397 +JCT C4 C4 C CH1 0 19.112 28.572 -9.404 +JCT C5 C5 C CH1 0 19.384 27.433 -10.447 +JCT C6 C6 C CH2 0 18.228 26.977 -11.344 +JCT C7 C7 C CH2 0 18.569 25.974 -12.455 +JCT C8 C8 C CH2 0 17.707 26.067 -13.722 +JCT C9 C9 C CH2 0 17.984 25.029 -14.828 +JCT C10 C10 C C 0 19.068 25.413 -15.813 +JCT C11 C11 C CH2 0 22.306 26.761 -16.188 +JCT C12 C12 C CH2 0 21.087 26.759 -15.283 +JCT N4 N4 N NR6 0 23.115 25.553 -15.960 +JCT C13 C13 C CH2 0 22.419 24.257 -15.972 +JCT N5 N5 N NRD6 0 27.340 25.780 -15.499 +JCT C14 C14 C CH2 0 21.190 24.304 -15.082 +JCT O3 O3 O OC -1 28.702 24.741 -17.759 +JCT O4 O4 O O 0 27.446 26.182 -18.895 +JCT C17 C17 C CR6 0 26.786 25.614 -16.683 +JCT C19 C19 C CR66 0 26.527 25.883 -14.402 +JCT C18 C18 C CR66 0 25.110 25.815 -14.490 +JCT C20 C20 C CR16 0 27.136 26.064 -13.143 +JCT C16 C16 C CR16 0 25.393 25.530 -16.878 +JCT C21 C21 C CR16 0 26.374 26.173 -12.018 +JCT C15 C15 C CR6 0 24.528 25.629 -15.799 +JCT C23 C23 C CR16 0 24.358 25.932 -13.295 +JCT C22 C22 C CR16 0 24.978 26.107 -12.092 +JCT C24 C24 C C 0 27.716 25.500 -17.879 +JCT C25 C25 C CR15 -1 30.625 26.557 -17.172 +JCT C26 C26 C CR15 0 30.481 27.120 -15.886 +JCT C27 C27 C CR15 0 31.347 25.352 -17.042 +JCT C28 C28 C CR15 0 31.651 25.171 -15.676 +JCT C29 C29 C CR15 0 31.116 26.264 -14.962 +JCT O5 O5 O O -2 28.352 23.556 -15.030 +JCT H1 H1 H H 0 19.915 28.621 -6.328 +JCT H2 H2 H H 0 20.819 29.357 -8.438 +JCT H3 H3 H H 0 17.133 28.327 -8.863 +JCT H4 H4 H H 0 21.898 27.491 -9.115 +JCT H5 H5 H H 0 21.404 26.930 -7.691 +JCT H6 H6 H H 0 19.080 29.448 -9.857 +JCT H7 H7 H H 0 20.122 27.744 -11.048 +JCT H8 H8 H H 0 17.831 27.776 -11.755 +JCT H9 H9 H H 0 17.541 26.576 -10.773 +JCT H10 H10 H H 0 18.483 25.065 -12.092 +JCT H11 H11 H H 0 19.509 26.088 -12.717 +JCT H12 H12 H H 0 17.823 26.962 -14.111 +JCT H13 H13 H H 0 16.763 25.981 -13.463 +JCT H14 H14 H H 0 17.150 24.877 -15.320 +JCT H15 H15 H H 0 18.218 24.173 -14.409 +JCT H16 H16 H H 0 22.841 27.562 -16.009 +JCT H17 H17 H H 0 22.016 26.796 -17.122 +JCT H18 H18 H H 0 21.366 26.898 -14.360 +JCT H19 H19 H H 0 20.499 27.494 -15.534 +JCT H20 H20 H H 0 23.019 23.551 -15.655 +JCT H21 H21 H H 0 22.147 24.033 -16.885 +JCT H22 H22 H H 0 20.667 23.493 -15.212 +JCT H23 H23 H H 0 21.466 24.337 -14.147 +JCT H24 H24 H H 0 28.077 26.109 -13.084 +JCT H25 H25 H H 0 25.042 25.409 -17.745 +JCT H26 H26 H H 0 26.794 26.293 -11.181 +JCT H27 H27 H H 0 23.418 25.890 -13.328 +JCT H28 H28 H H 0 24.463 26.184 -11.305 +JCT HC25 HC25 H H 0 30.296 26.921 -17.975 +JCT HC26 HC26 H H 0 30.040 27.926 -15.681 +JCT HC27 HC27 H H 0 31.585 24.771 -17.744 +JCT HC28 HC28 H H 0 32.126 24.448 -15.307 +JCT HC29 HC29 H H 0 31.172 26.398 -14.032 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JCT C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +JCT N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +JCT O1 O(C[5]N[5]2) +JCT S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +JCT C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +JCT N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +JCT O2 O(CN[6]C) +JCT C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +JCT N3 N[6](C[6]C[6]HH)2(CCO){1|N<3>,4|H<1>} +JCT C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +JCT C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +JCT C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +JCT C7 C(CC[5]HH)(CCHH)(H)2 +JCT C8 C(CCHH)2(H)2 +JCT C9 C(CN[6]O)(CCHH)(H)2 +JCT C10 C(N[6]C[6]2)(CCHH)(O) +JCT C11 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +JCT C12 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +JCT N4 N[6](C[6a]C[6a,6a]C[6a])(C[6]C[6]HH)2{1|N<3>,3|C<3>,5|H<1>} +JCT C13 C[6](N[6]C[6a]C[6])(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>,3|C<3>} +JCT N5 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C){2|H<1>,3|C<3>} +JCT C14 C[6](C[6]N[6]HH)(N[6]C[6]C)(H)2{1|C<3>,1|C<4>,2|H<1>} +JCT O3 O(CC[6a]O) +JCT O4 O(CC[6a]O) +JCT C17 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(COO){1|N<3>,2|C<3>} +JCT C19 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|H<1>,3|C<3>} +JCT C18 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N[6])(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>} +JCT C20 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +JCT C16 C[6a](C[6a]C[6a,6a]N[6])(C[6a]N[6a]C)(H){2|C<3>,2|C<4>} +JCT C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +JCT C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[6]C[6]2){1|N<2>,2|C<4>,3|C<3>,5|H<1>} +JCT C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +JCT C22 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JCT C24 C(C[6a]C[6a]N[6a])(O)2 +JCT C25 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT C26 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT C27 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT C28 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT C29 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JCT O5 O +JCT H1 H(N[5]C[5,5]C[5]) +JCT H2 H(C[5,5]C[5,5]C[5]N[5]) +JCT H3 H(N[5]C[5,5]C[5]) +JCT H4 H(C[5]C[5,5]S[5]H) +JCT H5 H(C[5]C[5,5]S[5]H) +JCT H6 H(C[5,5]C[5,5]C[5]N[5]) +JCT H7 H(C[5]C[5,5]S[5]C) +JCT H8 H(CC[5]CH) +JCT H9 H(CC[5]CH) +JCT H10 H(CCCH) +JCT H11 H(CCCH) +JCT H12 H(CCCH) +JCT H13 H(CCCH) +JCT H14 H(CCCH) +JCT H15 H(CCCH) +JCT H16 H(C[6]C[6]N[6]H) +JCT H17 H(C[6]C[6]N[6]H) +JCT H18 H(C[6]C[6]N[6]H) +JCT H19 H(C[6]C[6]N[6]H) +JCT H20 H(C[6]C[6]N[6]H) +JCT H21 H(C[6]C[6]N[6]H) +JCT H22 H(C[6]C[6]N[6]H) +JCT H23 H(C[6]C[6]N[6]H) +JCT H24 H(C[6a]C[6a,6a]C[6a]) +JCT H25 H(C[6a]C[6a]2) +JCT H26 H(C[6a]C[6a]2) +JCT H27 H(C[6a]C[6a,6a]C[6a]) +JCT H28 H(C[6a]C[6a]2) +JCT HC25 H(C[5a]C[5a]2) +JCT HC26 H(C[5a]C[5a]2) +JCT HC27 H(C[5a]C[5a]2) +JCT HC28 H(C[5a]C[5a]2) +JCT HC29 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JCT N5 RU1 SING n 2.17 0.2 2.17 0.2 +JCT O3 RU1 SING n 2.12 0.2 2.12 0.2 +JCT RU1 C25 SING n 2.19 0.2 2.19 0.2 +JCT RU1 C26 SING n 2.19 0.2 2.19 0.2 +JCT RU1 C27 SING n 2.19 0.2 2.19 0.2 +JCT RU1 C28 SING n 2.19 0.2 2.19 0.2 +JCT RU1 C29 SING n 2.19 0.2 2.19 0.2 +JCT RU1 O5 SING n 2.12 0.2 2.12 0.2 +JCT C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +JCT C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +JCT C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +JCT N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +JCT S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +JCT S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +JCT C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +JCT C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +JCT N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +JCT O2 C10 DOUBLE n 1.227 0.0100 1.227 0.0100 +JCT N3 C10 SINGLE n 1.354 0.0100 1.354 0.0100 +JCT N3 C12 SINGLE n 1.465 0.0103 1.465 0.0103 +JCT N3 C14 SINGLE n 1.465 0.0103 1.465 0.0103 +JCT C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +JCT C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +JCT C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +JCT C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +JCT C8 C9 SINGLE n 1.538 0.0117 1.538 0.0117 +JCT C9 C10 SINGLE n 1.509 0.0105 1.509 0.0105 +JCT C11 C12 SINGLE n 1.510 0.0142 1.510 0.0142 +JCT C11 N4 SINGLE n 1.461 0.0116 1.461 0.0116 +JCT N4 C13 SINGLE n 1.461 0.0116 1.461 0.0116 +JCT N4 C15 SINGLE n 1.420 0.0125 1.420 0.0125 +JCT C13 C14 SINGLE n 1.510 0.0142 1.510 0.0142 +JCT N5 C17 DOUBLE y 1.317 0.0100 1.317 0.0100 +JCT N5 C19 SINGLE y 1.368 0.0100 1.368 0.0100 +JCT O3 C24 SINGLE n 1.251 0.0186 1.251 0.0186 +JCT O4 C24 DOUBLE n 1.251 0.0186 1.251 0.0186 +JCT C17 C16 SINGLE y 1.410 0.0159 1.410 0.0159 +JCT C17 C24 SINGLE n 1.518 0.0100 1.518 0.0100 +JCT C19 C18 DOUBLE y 1.419 0.0100 1.419 0.0100 +JCT C19 C20 SINGLE y 1.410 0.0100 1.410 0.0100 +JCT C18 C15 SINGLE y 1.442 0.0100 1.442 0.0100 +JCT C18 C23 SINGLE y 1.415 0.0100 1.415 0.0100 +JCT C20 C21 DOUBLE y 1.364 0.0110 1.364 0.0110 +JCT C16 C15 DOUBLE y 1.388 0.0141 1.388 0.0141 +JCT C21 C22 SINGLE y 1.401 0.0145 1.401 0.0145 +JCT C23 C22 DOUBLE y 1.364 0.0111 1.364 0.0111 +JCT C25 C26 SINGLE y 1.411 0.0182 1.411 0.0182 +JCT C25 C27 SINGLE y 1.411 0.0182 1.411 0.0182 +JCT C26 C29 DOUBLE y 1.411 0.0182 1.411 0.0182 +JCT C27 C28 DOUBLE y 1.411 0.0182 1.411 0.0182 +JCT C28 C29 SINGLE y 1.411 0.0182 1.411 0.0182 +JCT N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +JCT C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +JCT N2 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +JCT C3 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +JCT C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +JCT C4 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +JCT C5 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +JCT C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +JCT C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +JCT C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +JCT C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +JCT C8 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +JCT C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +JCT C9 H14 SINGLE n 1.092 0.0100 0.980 0.0200 +JCT C9 H15 SINGLE n 1.092 0.0100 0.980 0.0200 +JCT C11 H16 SINGLE n 1.092 0.0100 0.979 0.0126 +JCT C11 H17 SINGLE n 1.092 0.0100 0.979 0.0126 +JCT C12 H18 SINGLE n 1.092 0.0100 0.973 0.0175 +JCT C12 H19 SINGLE n 1.092 0.0100 0.973 0.0175 +JCT C13 H20 SINGLE n 1.092 0.0100 0.979 0.0126 +JCT C13 H21 SINGLE n 1.092 0.0100 0.979 0.0126 +JCT C14 H22 SINGLE n 1.092 0.0100 0.973 0.0175 +JCT C14 H23 SINGLE n 1.092 0.0100 0.973 0.0175 +JCT C20 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +JCT C16 H25 SINGLE n 1.085 0.0150 0.943 0.0186 +JCT C21 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +JCT C23 H27 SINGLE n 1.085 0.0150 0.942 0.0160 +JCT C22 H28 SINGLE n 1.085 0.0150 0.944 0.0200 +JCT C25 HC25 SINGLE n 1.085 0.0150 0.941 0.0156 +JCT C26 HC26 SINGLE n 1.085 0.0150 0.941 0.0156 +JCT C27 HC27 SINGLE n 1.085 0.0150 0.941 0.0156 +JCT C28 HC28 SINGLE n 1.085 0.0150 0.941 0.0156 +JCT C29 HC29 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JCT RU1 O3 C24 109.47 5.0 +JCT N1 C1 O1 125.896 1.55 +JCT N1 C1 N2 108.208 1.50 +JCT O1 C1 N2 125.896 1.55 +JCT C1 N1 C2 113.758 1.58 +JCT C1 N1 H1 121.984 3.00 +JCT C2 N1 H1 124.258 3.00 +JCT C3 S1 C5 89.912 3.00 +JCT N1 C2 C3 114.000 3.00 +JCT N1 C2 C4 102.833 1.50 +JCT N1 C2 H2 110.185 1.50 +JCT C3 C2 C4 108.476 3.00 +JCT C3 C2 H2 110.608 1.50 +JCT C4 C2 H2 110.728 1.50 +JCT C1 N2 C4 113.758 1.58 +JCT C1 N2 H3 121.984 3.00 +JCT C4 N2 H3 124.258 3.00 +JCT S1 C3 C2 106.405 3.00 +JCT S1 C3 H4 110.460 1.50 +JCT S1 C3 H5 110.460 1.50 +JCT C2 C3 H4 110.391 1.50 +JCT C2 C3 H5 110.391 1.50 +JCT H4 C3 H5 108.555 1.50 +JCT C10 N3 C12 123.540 3.00 +JCT C10 N3 C14 123.540 3.00 +JCT C12 N3 C14 112.920 1.50 +JCT C2 C4 N2 102.833 1.50 +JCT C2 C4 C5 108.461 1.50 +JCT C2 C4 H6 110.728 1.50 +JCT N2 C4 C5 114.000 3.00 +JCT N2 C4 H6 110.185 1.50 +JCT C5 C4 H6 110.742 1.50 +JCT S1 C5 C4 104.439 3.00 +JCT S1 C5 C6 112.468 3.00 +JCT S1 C5 H7 107.905 1.50 +JCT C4 C5 C6 115.638 3.00 +JCT C4 C5 H7 108.008 1.50 +JCT C6 C5 H7 107.958 1.50 +JCT C5 C6 C7 114.367 3.00 +JCT C5 C6 H8 108.636 1.50 +JCT C5 C6 H9 108.636 1.50 +JCT C7 C6 H8 108.645 1.50 +JCT C7 C6 H9 108.645 1.50 +JCT H8 C6 H9 107.591 1.50 +JCT C6 C7 C8 112.579 3.00 +JCT C6 C7 H10 109.093 1.50 +JCT C6 C7 H11 109.093 1.50 +JCT C8 C7 H10 108.661 1.50 +JCT C8 C7 H11 108.661 1.50 +JCT H10 C7 H11 107.572 1.94 +JCT C7 C8 C9 114.758 3.00 +JCT C7 C8 H12 108.606 1.80 +JCT C7 C8 H13 108.606 1.80 +JCT C9 C8 H12 108.070 1.86 +JCT C9 C8 H13 108.070 1.86 +JCT H12 C8 H13 107.566 1.82 +JCT C8 C9 C10 112.600 2.51 +JCT C8 C9 H14 108.844 1.50 +JCT C8 C9 H15 108.844 1.50 +JCT C10 C9 H14 109.279 1.50 +JCT C10 C9 H15 109.279 1.50 +JCT H14 C9 H15 107.483 2.07 +JCT O2 C10 N3 121.975 1.50 +JCT O2 C10 C9 119.811 1.50 +JCT N3 C10 C9 118.214 1.53 +JCT C12 C11 N4 109.596 1.50 +JCT C12 C11 H16 109.538 1.50 +JCT C12 C11 H17 109.538 1.50 +JCT N4 C11 H16 110.091 1.50 +JCT N4 C11 H17 110.091 1.50 +JCT H16 C11 H17 108.159 1.50 +JCT N3 C12 C11 110.482 1.50 +JCT N3 C12 H18 109.469 1.50 +JCT N3 C12 H19 109.469 1.50 +JCT C11 C12 H18 109.480 1.50 +JCT C11 C12 H19 109.480 1.50 +JCT H18 C12 H19 108.210 1.50 +JCT C11 N4 C13 116.466 1.50 +JCT C11 N4 C15 121.767 1.50 +JCT C13 N4 C15 121.767 1.50 +JCT N4 C13 C14 109.596 1.50 +JCT N4 C13 H20 110.091 1.50 +JCT N4 C13 H21 110.091 1.50 +JCT C14 C13 H20 109.538 1.50 +JCT C14 C13 H21 109.538 1.50 +JCT H20 C13 H21 108.159 1.50 +JCT C17 N5 C19 117.462 1.50 +JCT N3 C14 C13 110.482 1.50 +JCT N3 C14 H22 109.469 1.50 +JCT N3 C14 H23 109.469 1.50 +JCT C13 C14 H22 109.480 1.50 +JCT C13 C14 H23 109.480 1.50 +JCT H22 C14 H23 108.210 1.50 +JCT N5 C17 C16 122.964 1.87 +JCT N5 C17 C24 117.732 1.50 +JCT C16 C17 C24 119.304 1.50 +JCT N5 C19 C18 121.963 1.50 +JCT N5 C19 C20 118.572 1.50 +JCT C18 C19 C20 119.466 1.50 +JCT C19 C18 C15 118.115 1.50 +JCT C19 C18 C23 118.362 1.50 +JCT C15 C18 C23 123.522 1.50 +JCT C19 C20 C21 120.277 1.50 +JCT C19 C20 H24 119.610 1.50 +JCT C21 C20 H24 120.114 1.50 +JCT C17 C16 C15 120.430 1.50 +JCT C17 C16 H25 120.157 1.50 +JCT C15 C16 H25 119.413 1.50 +JCT C20 C21 C22 120.780 1.50 +JCT C20 C21 H26 119.529 1.50 +JCT C22 C21 H26 119.691 1.50 +JCT N4 C15 C18 118.966 1.50 +JCT N4 C15 C16 121.968 1.50 +JCT C18 C15 C16 119.066 2.65 +JCT C18 C23 C22 120.730 1.50 +JCT C18 C23 H27 119.534 1.50 +JCT C22 C23 H27 119.736 1.50 +JCT C21 C22 C23 120.385 1.50 +JCT C21 C22 H28 119.792 1.50 +JCT C23 C22 H28 119.823 1.50 +JCT O3 C24 O4 125.519 2.17 +JCT O3 C24 C17 117.241 1.50 +JCT O4 C24 C17 117.241 1.50 +JCT C26 C25 C27 108.000 1.50 +JCT C26 C25 HC25 126.000 2.30 +JCT C27 C25 HC25 126.000 2.30 +JCT C25 C26 C29 108.000 1.50 +JCT C25 C26 HC26 126.000 2.30 +JCT C29 C26 HC26 126.000 2.30 +JCT C25 C27 C28 108.000 1.50 +JCT C25 C27 HC27 126.000 2.30 +JCT C28 C27 HC27 126.000 2.30 +JCT C27 C28 C29 108.000 1.50 +JCT C27 C28 HC28 126.000 2.30 +JCT C29 C28 HC28 126.000 2.30 +JCT C26 C29 C28 108.000 1.50 +JCT C26 C29 HC29 126.000 2.30 +JCT C28 C29 HC29 126.000 2.30 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JCT sp2_sp2_35 N2 C1 N1 C2 0.000 5.0 1 +JCT sp2_sp2_38 O1 C1 N1 H1 0.000 5.0 1 +JCT sp2_sp2_55 N1 C1 N2 C4 0.000 5.0 1 +JCT sp2_sp2_58 O1 C1 N2 H3 0.000 5.0 1 +JCT sp3_sp3_52 S1 C5 C6 C7 180.000 10.0 3 +JCT sp3_sp3_61 C5 C6 C7 C8 180.000 10.0 3 +JCT sp3_sp3_70 C6 C7 C8 C9 180.000 10.0 3 +JCT sp3_sp3_79 C7 C8 C9 C10 180.000 10.0 3 +JCT sp2_sp3_38 O2 C10 C9 C8 120.000 20.0 6 +JCT sp3_sp3_1 N4 C11 C12 N3 -60.000 10.0 3 +JCT sp2_sp3_7 C13 N4 C11 C12 0.000 20.0 6 +JCT sp2_sp3_13 C11 N4 C13 C14 0.000 20.0 6 +JCT sp2_sp2_63 C18 C15 N4 C11 180.000 5.0 2 +JCT sp2_sp2_66 C16 C15 N4 C13 180.000 5.0 2 +JCT sp3_sp3_10 N4 C13 C14 N3 60.000 10.0 3 +JCT sp2_sp3_20 C1 N1 C2 C3 120.000 20.0 6 +JCT const_sp2_sp2_1 C16 C17 N5 C19 0.000 0.0 1 +JCT const_67 C18 C19 N5 C17 0.000 0.0 1 +JCT const_sp2_sp2_3 C15 C16 C17 N5 0.000 0.0 1 +JCT const_sp2_sp2_6 H25 C16 C17 C24 0.000 0.0 1 +JCT sp2_sp2_69 C16 C17 C24 O3 180.000 5.0 2 +JCT sp2_sp2_72 N5 C17 C24 O4 180.000 5.0 2 +JCT const_15 C15 C18 C19 N5 0.000 0.0 1 +JCT const_18 C23 C18 C19 C20 0.000 0.0 1 +JCT const_73 C18 C19 C20 C21 0.000 0.0 1 +JCT const_76 N5 C19 C20 H24 0.000 0.0 1 +JCT const_11 C16 C15 C18 C19 0.000 0.0 1 +JCT const_14 N4 C15 C18 C23 0.000 0.0 1 +JCT const_19 C19 C18 C23 C22 0.000 0.0 1 +JCT const_22 C15 C18 C23 H27 0.000 0.0 1 +JCT const_31 C19 C20 C21 C22 0.000 0.0 1 +JCT const_34 H24 C20 C21 H26 0.000 0.0 1 +JCT const_sp2_sp2_7 C18 C15 C16 C17 0.000 0.0 1 +JCT const_10 N4 C15 C16 H25 0.000 0.0 1 +JCT const_27 C20 C21 C22 C23 0.000 0.0 1 +JCT const_30 H26 C21 C22 H28 0.000 0.0 1 +JCT const_23 C21 C22 C23 C18 0.000 0.0 1 +JCT const_26 H28 C22 C23 H27 0.000 0.0 1 +JCT const_39 C27 C25 C26 C29 0.000 0.0 1 +JCT const_42 HC25 C25 C26 HC26 0.000 0.0 1 +JCT const_77 C26 C25 C27 C28 0.000 0.0 1 +JCT const_80 HC25 C25 C27 HC27 0.000 0.0 1 +JCT const_43 C25 C26 C29 C28 0.000 0.0 1 +JCT const_46 HC26 C26 C29 HC29 0.000 0.0 1 +JCT const_51 C25 C27 C28 C29 0.000 0.0 1 +JCT const_54 HC27 C27 C28 HC28 0.000 0.0 1 +JCT const_47 C27 C28 C29 C26 0.000 0.0 1 +JCT const_50 HC28 C28 C29 HC29 0.000 0.0 1 +JCT sp3_sp3_50 C6 C5 S1 C3 60.000 10.0 3 +JCT sp3_sp3_28 C2 C3 S1 C5 60.000 10.0 3 +JCT sp3_sp3_34 N1 C2 C3 S1 180.000 10.0 3 +JCT sp3_sp3_19 N1 C2 C4 N2 60.000 10.0 3 +JCT sp2_sp3_25 C1 N2 C4 C2 0.000 20.0 6 +JCT sp2_sp2_59 C9 C10 N3 C12 180.000 5.0 2 +JCT sp2_sp2_62 O2 C10 N3 C14 180.000 5.0 2 +JCT sp2_sp3_4 C10 N3 C12 C11 180.000 20.0 6 +JCT sp2_sp3_34 C10 N3 C14 C13 180.000 20.0 6 +JCT sp3_sp3_41 C2 C4 C5 C6 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JCT chir_1 C2 N1 C3 C4 negative +JCT chir_2 C4 N2 C5 C2 positive +JCT chir_3 C5 S1 C4 C6 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JCT plan-1 C15 0.020 +JCT plan-1 C16 0.020 +JCT plan-1 C17 0.020 +JCT plan-1 C18 0.020 +JCT plan-1 C19 0.020 +JCT plan-1 C20 0.020 +JCT plan-1 C23 0.020 +JCT plan-1 C24 0.020 +JCT plan-1 H25 0.020 +JCT plan-1 N4 0.020 +JCT plan-1 N5 0.020 +JCT plan-2 C15 0.020 +JCT plan-2 C18 0.020 +JCT plan-2 C19 0.020 +JCT plan-2 C20 0.020 +JCT plan-2 C21 0.020 +JCT plan-2 C22 0.020 +JCT plan-2 C23 0.020 +JCT plan-2 H24 0.020 +JCT plan-2 H26 0.020 +JCT plan-2 H27 0.020 +JCT plan-2 H28 0.020 +JCT plan-2 N5 0.020 +JCT plan-3 C25 0.020 +JCT plan-3 C26 0.020 +JCT plan-3 C27 0.020 +JCT plan-3 C28 0.020 +JCT plan-3 C29 0.020 +JCT plan-3 HC25 0.020 +JCT plan-3 HC26 0.020 +JCT plan-3 HC27 0.020 +JCT plan-3 HC28 0.020 +JCT plan-3 HC29 0.020 +JCT plan-4 C1 0.020 +JCT plan-4 N1 0.020 +JCT plan-4 N2 0.020 +JCT plan-4 O1 0.020 +JCT plan-5 C1 0.020 +JCT plan-5 C2 0.020 +JCT plan-5 H1 0.020 +JCT plan-5 N1 0.020 +JCT plan-6 C1 0.020 +JCT plan-6 C4 0.020 +JCT plan-6 H3 0.020 +JCT plan-6 N2 0.020 +JCT plan-7 C10 0.020 +JCT plan-7 C12 0.020 +JCT plan-7 C14 0.020 +JCT plan-7 N3 0.020 +JCT plan-8 C10 0.020 +JCT plan-8 C9 0.020 +JCT plan-8 N3 0.020 +JCT plan-8 O2 0.020 +JCT plan-9 C11 0.020 +JCT plan-9 C13 0.020 +JCT plan-9 C15 0.020 +JCT plan-9 N4 0.020 +JCT plan-10 C17 0.020 +JCT plan-10 C24 0.020 +JCT plan-10 O3 0.020 +JCT plan-10 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JCT ring-1 C1 NO +JCT ring-1 N1 NO +JCT ring-1 C2 NO +JCT ring-1 N2 NO +JCT ring-1 C4 NO +JCT ring-2 S1 NO +JCT ring-2 C2 NO +JCT ring-2 C3 NO +JCT ring-2 C4 NO +JCT ring-2 C5 NO +JCT ring-3 N3 NO +JCT ring-3 C11 NO +JCT ring-3 C12 NO +JCT ring-3 N4 NO +JCT ring-3 C13 NO +JCT ring-3 C14 NO +JCT ring-4 N5 YES +JCT ring-4 C17 YES +JCT ring-4 C19 YES +JCT ring-4 C18 YES +JCT ring-4 C16 YES +JCT ring-4 C15 YES +JCT ring-5 C19 YES +JCT ring-5 C18 YES +JCT ring-5 C20 YES +JCT ring-5 C21 YES +JCT ring-5 C23 YES +JCT ring-5 C22 YES +JCT ring-6 C25 YES +JCT ring-6 C26 YES +JCT ring-6 C27 YES +JCT ring-6 C28 YES +JCT ring-6 C29 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JCT acedrg 290 "dictionary generator" +JCT acedrg_database 12 "data source" +JCT rdkit 2019.09.1 "Chemoinformatics tool" +JCT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JCT servalcat 0.4.62 'optimization tool' diff --git a/j/JGH.cif b/j/JGH.cif new file mode 100644 index 0000000000..7735e7e246 --- /dev/null +++ b/j/JGH.cif @@ -0,0 +1,798 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JGH JGH "1:2 Ce-substituted Keggin" NON-POLYMER 80 80 . + +data_comp_JGH + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JGH CE1 CE1 CE CE 16.00 41.562 8.858 4.538 +JGH W12 W12 W W 11.00 36.345 6.173 2.024 +JGH W13 W13 W W 10.00 39.181 6.265 3.406 +JGH W14 W14 W W 11.00 38.861 7.306 0.445 +JGH W15 W15 W W 11.00 39.840 9.624 0.983 +JGH W16 W16 W W 11.00 37.524 9.436 -0.026 +JGH W17 W17 W W 11.00 35.056 8.295 1.593 +JGH W18 W18 W W 11.00 35.350 7.525 3.976 +JGH W19 W19 W W 10.00 38.183 7.624 5.369 +JGH W20 W20 W W 11.00 38.583 11.327 3.427 +JGH W21 W21 W W 11.00 36.292 11.100 2.371 +JGH W22 W22 W W 11.00 36.638 10.322 4.782 +JGH W12E W12E W W 11.00 47.371 11.283 5.597 +JGH W13E W13E W W 10.00 44.371 11.261 4.615 +JGH W14E W14E W W 11.00 46.489 9.410 3.178 +JGH W15E W15E W W 11.00 45.132 7.261 3.589 +JGH W16E W16E W W 11.00 47.515 7.432 4.432 +JGH W17E W17E W W 11.00 48.329 9.311 6.841 +JGH W18E W18E W W 11.00 46.592 10.733 7.988 +JGH W19E W19E W W 10.00 43.584 10.703 7.016 +JGH W20E W20E W W 11.00 44.155 6.570 6.593 +JGH W21E W21E W W 11.00 46.558 6.745 7.373 +JGH W22E W22E W W 11.00 44.769 8.179 8.504 +JGH O12 O12 O O -2 36.007 4.542 1.522 +JGH O13 O13 O O -2 39.783 4.632 3.374 +JGH O14 O14 O O -2 39.453 6.090 -0.649 +JGH O15 O15 O O -2 41.213 10.464 0.322 +JGH O16 O16 O O -2 36.938 10.068 -1.537 +JGH O17 O17 O O -2 33.599 8.544 0.674 +JGH O18 O18 O O -2 34.156 7.058 5.152 +JGH O19 O19 O O -2 37.918 7.161 7.025 +JGH O20 O20 O O -2 39.498 12.788 3.662 +JGH O21 O21 O O -2 35.253 12.346 1.744 +JGH O22 O22 O O -2 35.913 10.892 6.258 +JGH O27 O27 O O 0 38.667 7.916 3.706 +JGH O28 O28 O OP -1 36.393 7.816 2.609 +JGH O29 O29 O OP -1 38.373 8.727 1.329 +JGH O30 O30 O OP -1 37.394 10.051 3.235 +JGH O35 O35 O O -2 40.971 9.067 2.180 +JGH O36 O36 O O -2 39.845 10.582 4.363 +JGH O37 O37 O O -2 39.725 8.157 5.974 +JGH O38 O38 O O -2 40.829 6.654 3.806 +JGH O42 O42 O O -2 37.474 6.287 0.704 +JGH O43 O43 O O -2 39.644 6.438 1.737 +JGH O44 O44 O O -2 37.682 5.531 2.922 +JGH O50 O50 O O -2 38.833 6.028 5.099 +JGH O51 O51 O O -2 35.307 5.882 3.394 +JGH O52 O52 O O -2 34.998 6.648 1.027 +JGH O53 O53 O O -2 38.032 8.022 -0.911 +JGH O54 O54 O O -2 40.296 8.217 0.058 +JGH O59 O59 O O -2 36.553 7.067 5.140 +JGH O60 O60 O O -2 34.015 7.978 2.954 +JGH O61 O61 O O -2 35.945 8.738 0.169 +JGH O62 O62 O O -2 38.988 10.309 -0.371 +JGH O68 O68 O O -2 37.579 9.214 5.741 +JGH O69 O69 O O -2 35.410 9.089 4.739 +JGH O70 O70 O O -2 35.019 9.990 1.967 +JGH O71 O71 O O -2 36.857 10.845 0.746 +JGH O72 O72 O O -2 39.539 10.999 2.009 +JGH O76 O76 O O -2 37.795 11.614 4.957 +JGH O77 O77 O O -2 35.547 11.377 3.923 +JGH O78 O78 O O -2 37.467 12.363 2.585 +JGH P2 P2 P P 0 37.706 8.626 2.721 +JGH P2E P2E P P 0 45.609 9.010 5.886 +JGH O12E O12E O O -2 48.159 12.711 4.990 +JGH O13E O13E O O -2 44.163 12.716 3.685 +JGH O14E O14E O O -2 46.957 10.146 1.672 +JGH O15E O15E O O -2 44.487 6.091 2.475 +JGH O16E O16E O O -2 48.889 6.447 4.020 +JGH O17E O17E O O -2 49.974 8.977 7.300 +JGH O18E O18E O O -2 46.712 11.687 9.438 +JGH O19E O19E O O -2 42.703 11.678 8.156 +JGH O20E O20E O O -2 43.153 5.148 6.577 +JGH O21E O21E O O -2 47.579 5.507 8.045 +JGH O22E O22E O O -2 44.217 8.187 10.154 +JGH O27E O27E O O 0 44.333 9.859 5.670 +JGH O28E O28E O OP -1 46.733 9.906 6.458 +JGH O29E O29E O OP -1 46.065 8.405 4.537 +JGH O30E O30E O OP -1 45.306 7.862 6.878 +JGH O35E O35E O O -2 43.572 8.014 3.444 +JGH O36E O36E O O -2 42.698 7.394 6.123 +JGH O37E O37E O O -2 41.994 10.193 6.528 +JGH O38E O38E O O -2 42.864 10.807 3.874 +JGH O42E O42E O O -2 47.434 10.629 3.985 +JGH O43E O43E O O -2 45.159 10.533 3.243 +JGH O44E O44E O O -2 45.871 11.994 5.095 +JGH O50E O50E O O -2 43.498 12.046 5.905 +JGH O51E O51E O O -2 47.217 12.111 7.123 +JGH O52E O52E O O -2 48.961 10.703 6.007 +JGH O53E O53E O O -2 47.928 8.432 3.065 +JGH O54E O54E O O -2 45.594 8.251 2.230 +JGH O59E O59E O O -2 44.984 11.360 7.807 +JGH O60E O60E O O -2 48.192 10.154 8.359 +JGH O61E O61E O O -2 48.608 8.347 5.424 +JGH O62E O62E O O -2 46.587 6.314 3.475 +JGH O68E O68E O O -2 43.565 9.390 8.159 +JGH O69E O69E O O -2 45.836 9.485 8.938 +JGH O70E O70E O O -2 47.887 7.832 7.636 +JGH O71E O71E O O -2 47.293 6.420 5.830 +JGH O72E O72E O O -2 44.476 6.320 4.900 +JGH O76E O76E O O -2 43.658 6.863 8.239 +JGH O77E O77E O O -2 46.003 7.050 8.997 +JGH O78E O78E O O -2 45.405 5.472 7.103 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JGH O12 O +JGH O13 O +JGH O14 O +JGH O15 O +JGH O16 O +JGH O17 O +JGH O18 O +JGH O19 O +JGH O20 O +JGH O21 O +JGH O22 O +JGH O27 O(PO3) +JGH O28 O(PO3) +JGH O29 O(PO3) +JGH O30 O(PO3) +JGH O35 O +JGH O36 O +JGH O37 O +JGH O38 O +JGH O42 O +JGH O43 O +JGH O44 O +JGH O50 O +JGH O51 O +JGH O52 O +JGH O53 O +JGH O54 O +JGH O59 O +JGH O60 O +JGH O61 O +JGH O62 O +JGH O68 O +JGH O69 O +JGH O70 O +JGH O71 O +JGH O72 O +JGH O76 O +JGH O77 O +JGH O78 O +JGH P2 P(O)4 +JGH P2E P(O)4 +JGH O12E O +JGH O13E O +JGH O14E O +JGH O15E O +JGH O16E O +JGH O17E O +JGH O18E O +JGH O19E O +JGH O20E O +JGH O21E O +JGH O22E O +JGH O27E O(PO3) +JGH O28E O(PO3) +JGH O29E O(PO3) +JGH O30E O(PO3) +JGH O35E O +JGH O36E O +JGH O37E O +JGH O38E O +JGH O42E O +JGH O43E O +JGH O44E O +JGH O50E O +JGH O51E O +JGH O52E O +JGH O53E O +JGH O54E O +JGH O59E O +JGH O60E O +JGH O61E O +JGH O62E O +JGH O68E O +JGH O69E O +JGH O70E O +JGH O71E O +JGH O72E O +JGH O76E O +JGH O77E O +JGH O78E O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JGH O12 W12 SING n 1.74 0.03 1.74 0.03 +JGH O13 W13 SING n 1.74 0.03 1.74 0.03 +JGH O14 W14 SING n 1.74 0.03 1.74 0.03 +JGH O15 W15 SING n 1.74 0.03 1.74 0.03 +JGH O16 W16 SING n 1.74 0.03 1.74 0.03 +JGH O17 W17 SING n 1.74 0.03 1.74 0.03 +JGH O18 W18 SING n 1.74 0.03 1.74 0.03 +JGH O19 W19 SING n 1.74 0.03 1.74 0.03 +JGH O20 W20 SING n 1.74 0.03 1.74 0.03 +JGH O21 W21 SING n 1.74 0.03 1.74 0.03 +JGH O22 W22 SING n 1.74 0.03 1.74 0.03 +JGH O27 W13 SING n 1.74 0.03 1.74 0.03 +JGH O27 W19 SING n 1.74 0.03 1.74 0.03 +JGH O28 W12 SING n 1.74 0.03 1.74 0.03 +JGH O28 W17 SING n 1.74 0.03 1.74 0.03 +JGH O28 W18 SING n 1.74 0.03 1.74 0.03 +JGH O29 W14 SING n 1.74 0.03 1.74 0.03 +JGH O29 W15 SING n 1.74 0.03 1.74 0.03 +JGH O29 W16 SING n 1.74 0.03 1.74 0.03 +JGH O30 W20 SING n 1.74 0.03 1.74 0.03 +JGH O30 W21 SING n 1.74 0.03 1.74 0.03 +JGH O30 W22 SING n 1.74 0.03 1.74 0.03 +JGH O35 W15 SING n 1.74 0.03 1.74 0.03 +JGH O36 W20 SING n 1.74 0.03 1.74 0.03 +JGH O37 W19 SING n 1.74 0.03 1.74 0.03 +JGH O38 W13 SING n 1.74 0.03 1.74 0.03 +JGH O42 W12 SING n 1.74 0.03 1.74 0.03 +JGH O42 W14 SING n 1.74 0.03 1.74 0.03 +JGH O43 W13 SING n 1.74 0.03 1.74 0.03 +JGH O43 W14 SING n 1.74 0.03 1.74 0.03 +JGH O44 W12 SING n 1.74 0.03 1.74 0.03 +JGH O44 W13 SING n 1.74 0.03 1.74 0.03 +JGH O50 W13 SING n 1.74 0.03 1.74 0.03 +JGH O50 W19 SING n 1.74 0.03 1.74 0.03 +JGH O51 W12 SING n 1.74 0.03 1.74 0.03 +JGH O51 W18 SING n 1.74 0.03 1.74 0.03 +JGH O52 W12 SING n 1.74 0.03 1.74 0.03 +JGH O52 W17 SING n 1.74 0.03 1.74 0.03 +JGH O53 W14 SING n 1.74 0.03 1.74 0.03 +JGH O53 W16 SING n 1.74 0.03 1.74 0.03 +JGH O54 W14 SING n 1.74 0.03 1.74 0.03 +JGH O54 W15 SING n 1.74 0.03 1.74 0.03 +JGH O59 W18 SING n 1.74 0.03 1.74 0.03 +JGH O59 W19 SING n 1.74 0.03 1.74 0.03 +JGH O60 W17 SING n 1.74 0.03 1.74 0.03 +JGH O60 W18 SING n 1.74 0.03 1.74 0.03 +JGH O61 W16 SING n 1.74 0.03 1.74 0.03 +JGH O61 W17 SING n 1.74 0.03 1.74 0.03 +JGH O62 W15 SING n 1.74 0.03 1.74 0.03 +JGH O62 W16 SING n 1.74 0.03 1.74 0.03 +JGH O68 W19 SING n 1.74 0.03 1.74 0.03 +JGH O68 W22 SING n 1.74 0.03 1.74 0.03 +JGH O69 W18 SING n 1.74 0.03 1.74 0.03 +JGH O69 W22 SING n 1.74 0.03 1.74 0.03 +JGH O70 W17 SING n 1.74 0.03 1.74 0.03 +JGH O70 W21 SING n 1.74 0.03 1.74 0.03 +JGH O71 W16 SING n 1.74 0.03 1.74 0.03 +JGH O71 W21 SING n 1.74 0.03 1.74 0.03 +JGH O72 W15 SING n 1.74 0.03 1.74 0.03 +JGH O72 W20 SING n 1.74 0.03 1.74 0.03 +JGH O76 W20 SING n 1.74 0.03 1.74 0.03 +JGH O76 W22 SING n 1.74 0.03 1.74 0.03 +JGH O77 W21 SING n 1.74 0.03 1.74 0.03 +JGH O77 W22 SING n 1.74 0.03 1.74 0.03 +JGH O78 W20 SING n 1.74 0.03 1.74 0.03 +JGH O78 W21 SING n 1.74 0.03 1.74 0.03 +JGH O12E W12E SING n 1.74 0.03 1.74 0.03 +JGH O13E W13E SING n 1.74 0.03 1.74 0.03 +JGH O14E W14E SING n 1.74 0.03 1.74 0.03 +JGH O15E W15E SING n 1.74 0.03 1.74 0.03 +JGH O16E W16E SING n 1.74 0.03 1.74 0.03 +JGH O17E W17E SING n 1.74 0.03 1.74 0.03 +JGH O18E W18E SING n 1.74 0.03 1.74 0.03 +JGH O19E W19E SING n 1.74 0.03 1.74 0.03 +JGH O20E W20E SING n 1.74 0.03 1.74 0.03 +JGH O21E W21E SING n 1.74 0.03 1.74 0.03 +JGH O22E W22E SING n 1.74 0.03 1.74 0.03 +JGH O27E W13E SING n 1.74 0.03 1.74 0.03 +JGH O27E W19E SING n 1.74 0.03 1.74 0.03 +JGH O28E W12E SING n 1.74 0.03 1.74 0.03 +JGH O28E W17E SING n 1.74 0.03 1.74 0.03 +JGH O28E W18E SING n 1.74 0.03 1.74 0.03 +JGH O29E W14E SING n 1.74 0.03 1.74 0.03 +JGH O29E W15E SING n 1.74 0.03 1.74 0.03 +JGH O29E W16E SING n 1.74 0.03 1.74 0.03 +JGH O30E W20E SING n 1.74 0.03 1.74 0.03 +JGH O30E W21E SING n 1.74 0.03 1.74 0.03 +JGH O30E W22E SING n 1.74 0.03 1.74 0.03 +JGH O35E W15E SING n 1.74 0.03 1.74 0.03 +JGH O36E W20E SING n 1.74 0.03 1.74 0.03 +JGH O37E W19E SING n 1.74 0.03 1.74 0.03 +JGH O38E W13E SING n 1.74 0.03 1.74 0.03 +JGH O42E W12E SING n 1.74 0.03 1.74 0.03 +JGH O42E W14E SING n 1.74 0.03 1.74 0.03 +JGH O43E W13E SING n 1.74 0.03 1.74 0.03 +JGH O43E W14E SING n 1.74 0.03 1.74 0.03 +JGH O44E W12E SING n 1.74 0.03 1.74 0.03 +JGH O44E W13E SING n 1.74 0.03 1.74 0.03 +JGH O50E W13E SING n 1.74 0.03 1.74 0.03 +JGH O50E W19E SING n 1.74 0.03 1.74 0.03 +JGH O51E W12E SING n 1.74 0.03 1.74 0.03 +JGH O51E W18E SING n 1.74 0.03 1.74 0.03 +JGH O52E W12E SING n 1.74 0.03 1.74 0.03 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1.74 0.03 +JGH O76E W22E SING n 1.74 0.03 1.74 0.03 +JGH O77E W21E SING n 1.74 0.03 1.74 0.03 +JGH O77E W22E SING n 1.74 0.03 1.74 0.03 +JGH O78E W20E SING n 1.74 0.03 1.74 0.03 +JGH O78E W21E SING n 1.74 0.03 1.74 0.03 +JGH O35E CE1 SING n 2.47 0.08 2.47 0.08 +JGH CE1 O35 SING n 2.47 0.08 2.47 0.08 +JGH CE1 O36 SING n 2.47 0.08 2.47 0.08 +JGH O36E CE1 SING n 2.47 0.08 2.47 0.08 +JGH CE1 O37 SING n 2.47 0.08 2.47 0.08 +JGH O37E CE1 SING n 2.47 0.08 2.47 0.08 +JGH CE1 O38 SING n 2.47 0.08 2.47 0.08 +JGH O38E CE1 SING n 2.47 0.08 2.47 0.08 +JGH O27 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +JGH O28 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +JGH O29 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +JGH O30 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +JGH P2E O27E DOUBLE n 1.538 0.0200 1.538 0.0200 +JGH P2E O28E SINGLE n 1.538 0.0200 1.538 0.0200 +JGH P2E O29E SINGLE n 1.538 0.0200 1.538 0.0200 +JGH P2E O30E SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 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O30E 109.433 3.00 +JGH O28E P2E O29E 109.433 3.00 +JGH O28E P2E O30E 109.433 3.00 +JGH O29E P2E O30E 109.433 3.00 +JGH O35 CE1 O38 74.031 5.546 +JGH O35 CE1 O35E 76.687 5.96 +JGH O35 CE1 O36 74.031 5.546 +JGH O35 CE1 O38E 76.687 5.96 +JGH O35 CE1 O37 116.479 11.678 +JGH O35 CE1 O36E 140.822 5.969 +JGH O35 CE1 O37E 140.822 5.969 +JGH O38 CE1 O35E 76.788 6.174 +JGH O38 CE1 O36 116.271 11.667 +JGH O38 CE1 O38E 140.818 5.854 +JGH O38 CE1 O37 74.132 5.741 +JGH O38 CE1 O36E 76.76 6.192 +JGH O38 CE1 O37E 140.919 5.94 +JGH O35E CE1 O36 140.818 5.854 +JGH O35E CE1 O38E 73.992 5.303 +JGH O35E CE1 O37 140.874 5.929 +JGH O35E CE1 O36E 74.118 5.716 +JGH O35E CE1 O37E 116.352 12.032 +JGH O36 CE1 O38E 76.788 6.174 +JGH O36 CE1 O37 74.132 5.741 +JGH O36 CE1 O36E 140.919 5.94 +JGH O36 CE1 O37E 76.76 6.192 +JGH O38E CE1 O37 140.874 5.929 +JGH O38E CE1 O36E 116.352 12.032 +JGH O38E CE1 O37E 74.118 5.716 +JGH O37 CE1 O36E 76.681 6.208 +JGH O37 CE1 O37E 76.681 6.208 +JGH O36E CE1 O37E 74.196 5.76 +JGH O12 W12 O28 168.941 8.321 +JGH O12 W12 O42 89.679 6.998 +JGH O12 W12 O51 89.679 6.998 +JGH O12 W12 O52 89.679 6.998 +JGH O12 W12 O44 89.679 6.998 +JGH O28 W12 O42 89.679 6.998 +JGH O28 W12 O51 89.679 6.998 +JGH O28 W12 O52 89.679 6.998 +JGH O28 W12 O44 89.679 6.998 +JGH O42 W12 O51 168.941 8.321 +JGH O42 W12 O52 89.679 6.998 +JGH O42 W12 O44 89.679 6.998 +JGH O51 W12 O52 89.679 6.998 +JGH O51 W12 O44 89.679 6.998 +JGH O52 W12 O44 168.317 7.426 +JGH O44E W12E O12E 89.679 6.998 +JGH O44E W12E O42E 89.679 6.998 +JGH O44E W12E O28E 89.679 6.998 +JGH O44E W12E O51E 89.679 6.998 +JGH O44E W12E O52E 168.941 8.321 +JGH O12E W12E O42E 89.679 6.998 +JGH O12E W12E O28E 168.941 8.321 +JGH O12E W12E O51E 89.679 6.998 +JGH O12E W12E O52E 89.679 6.998 +JGH O42E W12E O28E 89.679 6.998 +JGH O42E W12E O51E 168.317 7.426 +JGH O42E W12E O52E 89.679 6.998 +JGH O28E W12E O51E 89.679 6.998 +JGH O28E W12E O52E 89.679 6.998 +JGH O51E W12E O52E 89.679 6.998 +JGH O13 W13 O27 168.941 8.321 +JGH O13 W13 O38 89.679 6.998 +JGH O13 W13 O43 89.679 6.998 +JGH O13 W13 O44 89.679 6.998 +JGH O13 W13 O50 89.679 6.998 +JGH O27 W13 O38 89.679 6.998 +JGH O27 W13 O43 89.679 6.998 +JGH O27 W13 O44 89.679 6.998 +JGH O27 W13 O50 89.679 6.998 +JGH O38 W13 O43 89.679 6.998 +JGH O38 W13 O44 168.941 8.321 +JGH O38 W13 O50 89.679 6.998 +JGH O43 W13 O44 89.679 6.998 +JGH O43 W13 O50 168.317 7.426 +JGH O44 W13 O50 89.679 6.998 +JGH O13E W13E O38E 89.679 6.998 +JGH O13E W13E O43E 89.679 6.998 +JGH O13E W13E O44E 89.679 6.998 +JGH O13E W13E O27E 168.941 8.321 +JGH O13E W13E O50E 89.679 6.998 +JGH O38E W13E O43E 89.679 6.998 +JGH O38E W13E O44E 168.941 8.321 +JGH O38E W13E O27E 89.679 6.998 +JGH O38E W13E O50E 89.679 6.998 +JGH O43E W13E O44E 89.679 6.998 +JGH O43E W13E O27E 89.679 6.998 +JGH O43E W13E O50E 168.317 7.426 +JGH O44E W13E O27E 89.679 6.998 +JGH O44E W13E O50E 89.679 6.998 +JGH O27E W13E O50E 89.679 6.998 +JGH O14 W14 O53 89.679 6.998 +JGH O14 W14 O54 89.679 6.998 +JGH O14 W14 O42 89.679 6.998 +JGH O14 W14 O29 168.941 8.321 +JGH O14 W14 O43 89.679 6.998 +JGH O53 W14 O54 89.679 6.998 +JGH O53 W14 O42 89.679 6.998 +JGH O53 W14 O29 89.679 6.998 +JGH O53 W14 O43 168.941 8.321 +JGH O54 W14 O42 168.317 7.426 +JGH O54 W14 O29 89.679 6.998 +JGH O54 W14 O43 89.679 6.998 +JGH O42 W14 O29 89.679 6.998 +JGH O42 W14 O43 89.679 6.998 +JGH O29 W14 O43 89.679 6.998 +JGH O14E W14E O29E 168.941 8.321 +JGH O14E W14E O54E 89.679 6.998 +JGH O14E W14E O53E 89.679 6.998 +JGH O14E W14E O43E 89.679 6.998 +JGH O14E W14E O42E 89.679 6.998 +JGH O29E W14E O54E 89.679 6.998 +JGH O29E W14E O53E 89.679 6.998 +JGH O29E W14E O43E 89.679 6.998 +JGH O29E W14E O42E 89.679 6.998 +JGH O54E W14E O53E 89.679 6.998 +JGH O54E W14E O43E 89.679 6.998 +JGH O54E W14E O42E 168.941 8.321 +JGH O53E W14E O43E 168.317 7.426 +JGH O53E W14E O42E 89.679 6.998 +JGH O43E W14E O42E 89.679 6.998 +JGH O54 W15 O15 89.679 6.998 +JGH O54 W15 O62 89.679 6.998 +JGH O54 W15 O29 89.679 6.998 +JGH O54 W15 O35 89.679 6.998 +JGH O54 W15 O72 168.941 8.321 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168.941 8.321 +JGH O61 W16 O29 89.679 6.998 +JGH O61 W16 O71 89.679 6.998 +JGH O53 W16 O62 89.679 6.998 +JGH O53 W16 O29 89.679 6.998 +JGH O53 W16 O71 168.317 7.426 +JGH O62 W16 O29 89.679 6.998 +JGH O62 W16 O71 89.679 6.998 +JGH O29 W16 O71 89.679 6.998 +JGH O29E W16E O62E 89.679 6.998 +JGH O29E W16E O16E 168.941 8.321 +JGH O29E W16E O53E 89.679 6.998 +JGH O29E W16E O71E 89.679 6.998 +JGH O29E W16E O61E 89.679 6.998 +JGH O62E W16E O16E 89.679 6.998 +JGH O62E W16E O53E 89.679 6.998 +JGH O62E W16E O71E 89.679 6.998 +JGH O62E W16E O61E 168.941 8.321 +JGH O16E W16E O53E 89.679 6.998 +JGH O16E W16E O71E 89.679 6.998 +JGH O16E W16E O61E 89.679 6.998 +JGH O53E W16E O71E 168.317 7.426 +JGH O53E W16E O61E 89.679 6.998 +JGH O71E W16E O61E 89.679 6.998 +JGH O61 W17 O17 89.679 6.998 +JGH O61 W17 O28 89.679 6.998 +JGH O61 W17 O52 89.679 6.998 +JGH O61 W17 O60 168.941 8.321 +JGH O61 W17 O70 89.679 6.998 +JGH O17 W17 O28 168.941 8.321 +JGH O17 W17 O52 89.679 6.998 +JGH O17 W17 O60 89.679 6.998 +JGH O17 W17 O70 89.679 6.998 +JGH O28 W17 O52 89.679 6.998 +JGH O28 W17 O60 89.679 6.998 +JGH O28 W17 O70 89.679 6.998 +JGH O52 W17 O60 89.679 6.998 +JGH O52 W17 O70 168.317 7.426 +JGH O60 W17 O70 89.679 6.998 +JGH O28E W17E O70E 89.679 6.998 +JGH O28E W17E O17E 168.941 8.321 +JGH O28E W17E O60E 89.679 6.998 +JGH O28E W17E O61E 89.679 6.998 +JGH O28E W17E O52E 89.679 6.998 +JGH O70E W17E O17E 89.679 6.998 +JGH O70E W17E O60E 89.679 6.998 +JGH O70E W17E O61E 89.679 6.998 +JGH O70E W17E O52E 168.941 8.321 +JGH O17E W17E O60E 89.679 6.998 +JGH O17E W17E O61E 89.679 6.998 +JGH O17E W17E O52E 89.679 6.998 +JGH O60E W17E O61E 168.317 7.426 +JGH O60E W17E O52E 89.679 6.998 +JGH O61E W17E O52E 89.679 6.998 +JGH O28 W18 O51 89.679 6.998 +JGH O28 W18 O60 89.679 6.998 +JGH O28 W18 O69 89.679 6.998 +JGH O28 W18 O18 168.941 8.321 +JGH O28 W18 O59 89.679 6.998 +JGH O51 W18 O60 89.679 6.998 +JGH O51 W18 O69 168.941 8.321 +JGH O51 W18 O18 89.679 6.998 +JGH O51 W18 O59 89.679 6.998 +JGH O60 W18 O69 89.679 6.998 +JGH O60 W18 O18 89.679 6.998 +JGH O60 W18 O59 168.317 7.426 +JGH O69 W18 O18 89.679 6.998 +JGH O69 W18 O59 89.679 6.998 +JGH O18 W18 O59 89.679 6.998 +JGH O28E W18E O69E 89.679 6.998 +JGH O28E W18E O60E 89.679 6.998 +JGH O28E W18E O18E 168.941 8.321 +JGH O28E W18E O51E 89.679 6.998 +JGH O28E W18E O59E 89.679 6.998 +JGH O69E W18E O60E 89.679 6.998 +JGH O69E W18E O18E 89.679 6.998 +JGH O69E W18E O51E 168.941 8.321 +JGH O69E W18E O59E 89.679 6.998 +JGH O60E W18E O18E 89.679 6.998 +JGH O60E W18E O51E 89.679 6.998 +JGH O60E W18E O59E 168.317 7.426 +JGH O18E W18E O51E 89.679 6.998 +JGH O18E W18E O59E 89.679 6.998 +JGH O51E W18E O59E 89.679 6.998 +JGH O27 W19 O50 89.679 6.998 +JGH O27 W19 O59 89.679 6.998 +JGH O27 W19 O68 89.679 6.998 +JGH O27 W19 O19 168.941 8.321 +JGH O27 W19 O37 89.679 6.998 +JGH O50 W19 O59 89.679 6.998 +JGH O50 W19 O68 168.941 8.321 +JGH O50 W19 O19 89.679 6.998 +JGH O50 W19 O37 89.679 6.998 +JGH O59 W19 O68 89.679 6.998 +JGH O59 W19 O19 89.679 6.998 +JGH O59 W19 O37 168.317 7.426 +JGH O68 W19 O19 89.679 6.998 +JGH O68 W19 O37 89.679 6.998 +JGH O19 W19 O37 89.679 6.998 +JGH O27E W19E O68E 89.679 6.998 +JGH O27E W19E O19E 168.941 8.321 +JGH O27E W19E O37E 89.679 6.998 +JGH O27E W19E O50E 89.679 6.998 +JGH O27E W19E O59E 89.679 6.998 +JGH O68E W19E O19E 89.679 6.998 +JGH O68E W19E O37E 89.679 6.998 +JGH O68E W19E O50E 168.941 8.321 +JGH O68E W19E O59E 89.679 6.998 +JGH O19E W19E O37E 89.679 6.998 +JGH O19E W19E O50E 89.679 6.998 +JGH O19E W19E O59E 89.679 6.998 +JGH O37E W19E O50E 89.679 6.998 +JGH O37E W19E O59E 168.317 7.426 +JGH O50E W19E O59E 89.679 6.998 +JGH O30 W20 O78 89.679 6.998 +JGH O30 W20 O20 168.941 8.321 +JGH O30 W20 O36 89.679 6.998 +JGH O30 W20 O72 89.679 6.998 +JGH O30 W20 O76 89.679 6.998 +JGH O78 W20 O20 89.679 6.998 +JGH O78 W20 O36 168.941 8.321 +JGH O78 W20 O72 89.679 6.998 +JGH O78 W20 O76 89.679 6.998 +JGH O20 W20 O36 89.679 6.998 +JGH O20 W20 O72 89.679 6.998 +JGH O20 W20 O76 89.679 6.998 +JGH O36 W20 O72 89.679 6.998 +JGH O36 W20 O76 89.679 6.998 +JGH O72 W20 O76 168.317 7.426 +JGH O72E W20E O20E 89.679 6.998 +JGH O72E W20E O36E 89.679 6.998 +JGH O72E W20E O30E 89.679 6.998 +JGH O72E W20E O76E 168.941 8.321 +JGH O72E W20E O78E 89.679 6.998 +JGH O20E W20E O36E 89.679 6.998 +JGH O20E W20E O30E 168.941 8.321 +JGH O20E W20E O76E 89.679 6.998 +JGH O20E W20E O78E 89.679 6.998 +JGH O36E W20E O30E 89.679 6.998 +JGH O36E W20E O76E 89.679 6.998 +JGH O36E W20E O78E 168.317 7.426 +JGH O30E W20E O76E 89.679 6.998 +JGH O30E W20E O78E 89.679 6.998 +JGH O76E W20E O78E 89.679 6.998 +JGH O30 W21 O70 89.679 6.998 +JGH O30 W21 O21 168.941 8.321 +JGH O30 W21 O71 89.679 6.998 +JGH O30 W21 O77 89.679 6.998 +JGH O30 W21 O78 89.679 6.998 +JGH O70 W21 O21 89.679 6.998 +JGH O70 W21 O71 89.679 6.998 +JGH O70 W21 O77 89.679 6.998 +JGH O70 W21 O78 168.941 8.321 +JGH O21 W21 O71 89.679 6.998 +JGH O21 W21 O77 89.679 6.998 +JGH O21 W21 O78 89.679 6.998 +JGH O71 W21 O77 168.317 7.426 +JGH O71 W21 O78 89.679 6.998 +JGH O77 W21 O78 89.679 6.998 +JGH O21E W21E O30E 168.941 8.321 +JGH O21E W21E O70E 89.679 6.998 +JGH O21E W21E O71E 89.679 6.998 +JGH O21E W21E O77E 89.679 6.998 +JGH O21E W21E O78E 89.679 6.998 +JGH O30E W21E O70E 89.679 6.998 +JGH O30E W21E O71E 89.679 6.998 +JGH O30E W21E O77E 89.679 6.998 +JGH O30E W21E O78E 89.679 6.998 +JGH O70E W21E O71E 89.679 6.998 +JGH O70E W21E O77E 89.679 6.998 +JGH O70E W21E O78E 168.941 8.321 +JGH O71E W21E O77E 168.317 7.426 +JGH O71E W21E O78E 89.679 6.998 +JGH O77E W21E O78E 89.679 6.998 +JGH O30 W22 O69 89.679 6.998 +JGH O30 W22 O77 89.679 6.998 +JGH O30 W22 O76 89.679 6.998 +JGH O30 W22 O68 89.679 6.998 +JGH O30 W22 O22 168.941 8.321 +JGH O69 W22 O77 89.679 6.998 +JGH O69 W22 O76 168.941 8.321 +JGH O69 W22 O68 89.679 6.998 +JGH O69 W22 O22 89.679 6.998 +JGH O77 W22 O76 89.679 6.998 +JGH O77 W22 O68 168.317 7.426 +JGH O77 W22 O22 89.679 6.998 +JGH O76 W22 O68 89.679 6.998 +JGH O76 W22 O22 89.679 6.998 +JGH O68 W22 O22 89.679 6.998 +JGH O30E W22E O68E 89.679 6.998 +JGH O30E W22E O69E 89.679 6.998 +JGH O30E W22E O76E 89.679 6.998 +JGH O30E W22E O77E 89.679 6.998 +JGH O30E W22E O22E 168.941 8.321 +JGH O68E W22E O69E 89.679 6.998 +JGH O68E W22E O76E 89.679 6.998 +JGH O68E W22E O77E 168.941 8.321 +JGH O68E W22E O22E 89.679 6.998 +JGH O69E W22E O76E 168.317 7.426 +JGH O69E W22E O77E 89.679 6.998 +JGH O69E W22E O22E 89.679 6.998 +JGH O76E W22E O77E 89.679 6.998 +JGH O76E W22E O22E 89.679 6.998 +JGH O77E W22E O22E 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JGH chir_1 P2 O28 O29 O30 both +JGH chir_2 P2E O28E O29E O30E both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JGH acedrg 290 "dictionary generator" +JGH acedrg_database 12 "data source" +JGH rdkit 2019.09.1 "Chemoinformatics tool" +JGH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JGH servalcat 0.4.62 'optimization tool' diff --git a/j/JI6.cif b/j/JI6.cif new file mode 100644 index 0000000000..943541bb69 --- /dev/null +++ b/j/JI6.cif @@ -0,0 +1,278 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JI6 JI6 . NON-POLYMER 27 16 . + +data_comp_JI6 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JI6 CU CU CU CU 2.00 -9.544 8.256 17.137 +JI6 C1 C1 C C 0 -7.707 7.463 15.423 +JI6 C2 C2 C CR6 0 -10.499 7.265 19.438 +JI6 C3 C3 C CR16 0 -11.077 7.577 20.696 +JI6 C4 C4 C CR16 0 -10.632 6.981 21.859 +JI6 O4 O4 O OH1 0 -10.552 6.529 14.571 +JI6 C5 C5 C CR16 0 -9.613 6.065 21.824 +JI6 C6 C6 C CR16 0 -9.025 5.738 20.619 +JI6 C11 C11 C CH3 0 -9.815 4.280 14.685 +JI6 C10 C10 C CH1 0 -9.372 5.725 14.614 +JI6 C7 C7 C CR6 0 -9.451 6.317 19.408 +JI6 C8 C8 C C1 0 -8.791 5.931 18.162 +JI6 C9 C9 C CH1 0 -8.442 6.156 15.761 +JI6 N1 N1 N N 0 -9.194 6.332 17.012 +JI6 O1 O1 O O 0 -6.586 7.356 14.876 +JI6 O2 O2 O OC -1 -8.270 8.544 15.712 +JI6 O3 O3 O OC -1 -10.937 7.829 18.400 +JI6 H1 H1 H H 0 -11.778 8.204 20.731 +JI6 H2 H2 H H 0 -11.034 7.208 22.682 +JI6 H3 H3 H H 0 -10.380 7.340 14.319 +JI6 H4 H4 H H 0 -9.311 5.661 22.621 +JI6 H5 H5 H H 0 -8.326 5.106 20.601 +JI6 H6 H6 H H 0 -9.036 3.697 14.695 +JI6 H7 H7 H H 0 -10.362 4.072 13.910 +JI6 H8 H8 H H 0 -10.336 4.137 15.494 +JI6 H9 H9 H H 0 -8.878 5.843 13.766 +JI6 H10 H10 H H 0 -8.053 5.333 18.215 +JI6 H11 H11 H H 0 -7.755 5.447 15.892 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JI6 C1 C(CCHN)(O)2 +JI6 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +JI6 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +JI6 C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +JI6 O4 O(CCCH)(H) +JI6 C5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +JI6 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +JI6 C11 C(CCHO)(H)3 +JI6 C10 C(CCHN)(CH3)(OH)(H) +JI6 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +JI6 C8 C(C[6a]C[6a]2)(NC)(H) +JI6 C9 C(CCHO)(COO)(NC)(H) +JI6 N1 N(CC[6a]H)(CCCH) +JI6 O1 O(CCO) +JI6 O2 O(CCO) +JI6 O3 O(C[6a]C[6a]2) +JI6 H1 H(C[6a]C[6a]2) +JI6 H2 H(C[6a]C[6a]2) +JI6 H3 H(OC) +JI6 H4 H(C[6a]C[6a]2) +JI6 H5 H(C[6a]C[6a]2) +JI6 H6 H(CCHH) +JI6 H7 H(CCHH) +JI6 H8 H(CCHH) +JI6 H9 H(CCCO) +JI6 H10 H(CC[6a]N) +JI6 H11 H(CCCN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JI6 O2 CU SING n 1.94 0.04 1.94 0.04 +JI6 N1 CU SING n 1.98 0.04 1.98 0.04 +JI6 CU O3 SING n 1.94 0.04 1.94 0.04 +JI6 C1 O1 DOUBLE n 1.252 0.0173 1.252 0.0173 +JI6 O4 C10 SINGLE n 1.426 0.0100 1.426 0.0100 +JI6 C11 C10 SINGLE n 1.508 0.0116 1.508 0.0116 +JI6 C10 C9 SINGLE n 1.531 0.0100 1.531 0.0100 +JI6 C1 O2 SINGLE n 1.252 0.0173 1.252 0.0173 +JI6 C1 C9 SINGLE n 1.536 0.0100 1.536 0.0100 +JI6 C9 N1 SINGLE n 1.464 0.0100 1.464 0.0100 +JI6 C8 N1 DOUBLE n 1.269 0.0172 1.269 0.0172 +JI6 C7 C8 SINGLE n 1.455 0.0138 1.455 0.0138 +JI6 C2 O3 SINGLE n 1.259 0.0200 1.259 0.0200 +JI6 C2 C7 DOUBLE y 1.406 0.0129 1.406 0.0129 +JI6 C6 C7 SINGLE y 1.407 0.0112 1.407 0.0112 +JI6 C2 C3 SINGLE y 1.413 0.0200 1.413 0.0200 +JI6 C5 C6 DOUBLE y 1.382 0.0111 1.382 0.0111 +JI6 C3 C4 DOUBLE y 1.382 0.0125 1.382 0.0125 +JI6 C4 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +JI6 C3 H1 SINGLE n 1.085 0.0150 0.941 0.0175 +JI6 C4 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +JI6 O4 H3 SINGLE n 0.972 0.0180 0.864 0.0200 +JI6 C5 H4 SINGLE n 1.085 0.0150 0.943 0.0175 +JI6 C6 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +JI6 C11 H6 SINGLE n 1.092 0.0100 0.972 0.0156 +JI6 C11 H7 SINGLE n 1.092 0.0100 0.972 0.0156 +JI6 C11 H8 SINGLE n 1.092 0.0100 0.972 0.0156 +JI6 C10 H9 SINGLE n 1.092 0.0100 0.988 0.0200 +JI6 C8 H10 SINGLE n 1.085 0.0150 0.947 0.0182 +JI6 C9 H11 SINGLE n 1.092 0.0100 0.994 0.0129 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JI6 CU O2 C1 109.47 5.0 +JI6 CU O3 C2 109.47 5.0 +JI6 O1 C1 O2 125.408 1.50 +JI6 O1 C1 C9 117.296 2.91 +JI6 O2 C1 C9 117.296 2.91 +JI6 O3 C2 C7 121.741 2.77 +JI6 O3 C2 C3 121.312 2.94 +JI6 C7 C2 C3 116.947 1.50 +JI6 C2 C3 C4 121.008 1.50 +JI6 C2 C3 H1 119.081 1.50 +JI6 C4 C3 H1 119.911 1.50 +JI6 C3 C4 C5 120.755 1.50 +JI6 C3 C4 H2 119.428 1.50 +JI6 C5 C4 H2 119.818 1.50 +JI6 C10 O4 H3 109.544 3.00 +JI6 C6 C5 C4 120.298 1.50 +JI6 C6 C5 H4 119.796 1.50 +JI6 C4 C5 H4 119.906 1.50 +JI6 C7 C6 C5 121.425 1.50 +JI6 C7 C6 H5 119.072 1.50 +JI6 C5 C6 H5 119.503 1.50 +JI6 C10 C11 H6 109.532 1.50 +JI6 C10 C11 H7 109.532 1.50 +JI6 C10 C11 H8 109.532 1.50 +JI6 H6 C11 H7 109.425 1.50 +JI6 H6 C11 H8 109.425 1.50 +JI6 H7 C11 H8 109.425 1.50 +JI6 O4 C10 C11 109.974 3.00 +JI6 O4 C10 C9 109.540 2.27 +JI6 O4 C10 H9 109.323 1.86 +JI6 C11 C10 C9 113.172 1.50 +JI6 C11 C10 H9 109.170 2.61 +JI6 C9 C10 H9 108.297 1.96 +JI6 C8 C7 C2 120.079 3.00 +JI6 C8 C7 C6 120.361 1.50 +JI6 C2 C7 C6 119.568 2.74 +JI6 N1 C8 C7 121.931 1.50 +JI6 N1 C8 H10 119.211 1.50 +JI6 C7 C8 H10 118.858 1.88 +JI6 C10 C9 C1 111.355 1.50 +JI6 C10 C9 N1 109.146 3.00 +JI6 C10 C9 H11 108.552 1.50 +JI6 C1 C9 N1 110.245 3.00 +JI6 C1 C9 H11 108.587 1.64 +JI6 N1 C9 H11 108.713 1.50 +JI6 C9 N1 C8 116.889 3.00 +JI6 O2 CU O3 180.0 9.855 +JI6 O2 CU N1 90.134 3.699 +JI6 O3 CU N1 90.134 3.699 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JI6 sp2_sp3_1 O1 C1 C9 C10 0.000 20.0 6 +JI6 sp2_sp2_21 C7 C8 N1 C9 180.000 5.0 2 +JI6 sp2_sp3_7 C8 N1 C9 C10 0.000 20.0 6 +JI6 const_27 C7 C2 C3 C4 0.000 0.0 1 +JI6 const_30 O3 C2 C3 H1 0.000 0.0 1 +JI6 const_sp2_sp2_1 C3 C2 C7 C6 0.000 0.0 1 +JI6 const_sp2_sp2_4 O3 C2 C7 C8 0.000 0.0 1 +JI6 const_17 C2 C3 C4 C5 0.000 0.0 1 +JI6 const_20 H1 C3 C4 H2 0.000 0.0 1 +JI6 const_13 C3 C4 C5 C6 0.000 0.0 1 +JI6 const_16 H2 C4 C5 H4 0.000 0.0 1 +JI6 sp3_sp3_1 C11 C10 O4 H3 180.000 10.0 3 +JI6 const_sp2_sp2_9 C4 C5 C6 C7 0.000 0.0 1 +JI6 const_12 H4 C5 C6 H5 0.000 0.0 1 +JI6 const_sp2_sp2_5 C5 C6 C7 C2 0.000 0.0 1 +JI6 const_sp2_sp2_8 H5 C6 C7 C8 0.000 0.0 1 +JI6 sp3_sp3_4 O4 C10 C11 H6 180.000 10.0 3 +JI6 sp3_sp3_13 O4 C10 C9 C1 180.000 10.0 3 +JI6 sp2_sp2_23 C2 C7 C8 N1 180.000 5.0 2 +JI6 sp2_sp2_26 C6 C7 C8 H10 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JI6 chir_1 C10 O4 C9 C11 negative +JI6 chir_2 C9 N1 C1 C10 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JI6 plan-1 C2 0.020 +JI6 plan-1 C3 0.020 +JI6 plan-1 C4 0.020 +JI6 plan-1 C5 0.020 +JI6 plan-1 C6 0.020 +JI6 plan-1 C7 0.020 +JI6 plan-1 C8 0.020 +JI6 plan-1 H1 0.020 +JI6 plan-1 H2 0.020 +JI6 plan-1 H4 0.020 +JI6 plan-1 H5 0.020 +JI6 plan-1 O3 0.020 +JI6 plan-2 C1 0.020 +JI6 plan-2 C9 0.020 +JI6 plan-2 O1 0.020 +JI6 plan-2 O2 0.020 +JI6 plan-3 C7 0.020 +JI6 plan-3 C8 0.020 +JI6 plan-3 H10 0.020 +JI6 plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JI6 ring-1 C2 YES +JI6 ring-1 C3 YES +JI6 ring-1 C4 YES +JI6 ring-1 C5 YES +JI6 ring-1 C6 YES +JI6 ring-1 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JI6 acedrg 290 "dictionary generator" +JI6 acedrg_database 12 "data source" +JI6 rdkit 2019.09.1 "Chemoinformatics tool" +JI6 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JI6 servalcat 0.4.62 'optimization tool' diff --git a/j/JM1.cif b/j/JM1.cif index 7aa6c36305..4773f061b3 100644 --- a/j/JM1.cif +++ b/j/JM1.cif @@ -7,61 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JM1 JM1 'FLOURINATED PYRIDOCARBAZOLE CYCLOPEN' NON-POLYMER 43 31 . +JM1 JM1 "FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX" NON-POLYMER 43 30 . data_comp_JM1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JM1 O10 O O 1.000 -19.298 -33.949 -4.778 -JM1 C11 C CSP 0.000 -20.331 -33.659 -4.659 -JM1 RU12 RU RU 0.000 -22.271 -33.329 -4.391 -JM1 C13 C CH1 0.000 -22.576 -31.361 -5.106 -JM1 H13 H H 0.000 -22.080 -30.455 -4.730 -JM1 C14 C CH1 0.000 -22.131 -32.158 -6.162 -JM1 H14 H H 0.000 -21.215 -31.991 -6.746 -JM1 C15 C CH1 0.000 -23.054 -33.159 -6.387 -JM1 H15 H H 0.000 -23.008 -33.925 -7.174 -JM1 C16 C CH1 0.000 -24.097 -32.968 -5.472 -JM1 H16 H H 0.000 -25.006 -33.582 -5.407 -JM1 C17 C CH1 0.000 -23.816 -31.855 -4.680 -JM1 H17 H H 0.000 -24.463 -31.422 -3.904 -JM1 N22 N NR5 0.000 -22.141 -33.096 -2.338 -JM1 C23 C CR56 0.000 -21.895 -32.153 -1.294 -JM1 C28 C CR16 0.000 -21.468 -30.838 -1.419 -JM1 H28 H H 0.000 -21.302 -30.384 -2.388 -JM1 C27 C CR16 0.000 -21.265 -30.137 -0.246 -JM1 H27 H H 0.000 -20.987 -29.093 -0.324 -JM1 C26 C CR16 0.000 -21.394 -30.682 1.031 -JM1 H26 H H 0.000 -21.157 -30.092 1.908 -JM1 C25 C CR16 0.000 -21.835 -32.005 1.160 -JM1 H25 H H 0.000 -21.984 -32.448 2.137 -JM1 C24 C CR56 0.000 -22.081 -32.748 -0.018 -JM1 C30 C CR56 0.000 -22.484 -34.078 -0.251 -JM1 C3 C CR56 0.000 -22.876 -35.253 0.449 -JM1 C5 C CR5 0.000 -23.101 -35.583 1.796 -JM1 O6 O O 0.000 -22.952 -34.842 2.706 -JM1 N7 N NR15 0.000 -23.493 -36.891 1.978 -JM1 HN7 H H 0.000 -23.689 -37.380 2.875 -JM1 C8 C CR5 0.000 -23.567 -37.404 0.702 -JM1 O9 O O 0.000 -24.016 -38.526 0.454 -JM1 C4 C CR56 0.000 -23.224 -36.419 -0.247 -JM1 C31 C CR56 0.000 -22.534 -34.203 -1.635 -JM1 C12 C CR66 0.000 -22.860 -35.332 -2.347 -JM1 C29 C CR66 0.000 -23.219 -36.478 -1.658 -JM1 C21 C CR16 0.000 -23.573 -37.581 -2.418 -JM1 H21 H H 0.000 -23.887 -38.513 -1.965 -JM1 N18 N NR6 0.000 -22.794 -35.193 -3.729 -JM1 C19 C CR16 0.000 -23.120 -36.270 -4.470 -JM1 H19 H H 0.000 -23.085 -36.235 -5.552 -JM1 C20 C CR6 0.000 -23.500 -37.419 -3.808 -JM1 F29 F F 0.000 -23.885 -38.540 -4.637 +JM1 RU12 RU12 RU RU 4.00 -22.221 -33.347 -4.395 +JM1 F29 F29 F F 0 -23.810 -38.654 -4.615 +JM1 C20 C20 C CR6 0 -23.491 -37.576 -3.873 +JM1 C21 C21 C CR16 0 -23.537 -37.613 -2.519 +JM1 C29 C29 C CR66 0 -23.195 -36.465 -1.778 +JM1 C4 C4 C CR56 0 -23.210 -36.396 -0.350 +JM1 C8 C8 C CR5 0 -23.554 -37.407 0.686 +JM1 O9 O9 O O 0 -23.913 -38.564 0.542 +JM1 N7 N7 N NR15 0 -23.392 -36.792 1.916 +JM1 C5 C5 C CR5 0 -22.978 -35.481 1.780 +JM1 O6 O6 O O 0 -22.769 -34.738 2.723 +JM1 C19 C19 C CR16 0 -23.104 -36.396 -4.513 +JM1 N18 N18 N NRD6 0 -22.777 -35.299 -3.851 +JM1 C11 C11 C C -2 -20.337 -33.889 -4.422 +JM1 O10 O10 O OH1 1 -18.990 -34.276 -4.442 +JM1 C17 C17 C CR15 0 -23.749 -31.788 -4.769 +JM1 C16 C16 C CR15 0 -24.092 -32.941 -5.508 +JM1 C15 C15 C CR15 0 -23.041 -33.210 -6.414 +JM1 C14 C14 C CR15 0 -22.049 -32.218 -6.236 +JM1 C13 C13 C CR15 -1 -22.485 -31.340 -5.215 +JM1 N22 N22 N NRD5 -1 -22.076 -32.940 -2.339 +JM1 C31 C31 C CR56 0 -22.464 -34.132 -1.781 +JM1 C12 C12 C CR66 0 -22.817 -35.315 -2.490 +JM1 C30 C30 C CR56 0 -22.478 -34.067 -0.403 +JM1 C3 C3 C CR56 0 -22.855 -35.209 0.319 +JM1 C24 C24 C CR56 0 -22.067 -32.726 -0.053 +JM1 C23 C23 C CR56 0 -21.827 -32.059 -1.277 +JM1 C28 C28 C CR16 0 -21.409 -30.731 -1.313 +JM1 C27 C27 C CR16 0 -21.233 -30.072 -0.111 +JM1 C26 C26 C CR16 0 -21.466 -30.716 1.119 +JM1 C25 C25 C CR16 0 -21.882 -32.038 1.156 +JM1 H21 H21 H H 0 -23.792 -38.391 -2.077 +JM1 HN7 HN7 H H 0 -23.538 -37.193 2.687 +JM1 H19 H19 H H 0 -23.074 -36.377 -5.455 +JM1 H H H H 0 -18.937 -35.091 -4.532 +JM1 H17 H17 H H 0 -24.271 -31.389 -4.095 +JM1 H16 H16 H H 0 -24.882 -33.444 -5.413 +JM1 H15 H15 H H 0 -23.009 -33.921 -7.030 +JM1 H14 H14 H H 0 -21.238 -32.155 -6.709 +JM1 H13 H13 H H 0 -22.019 -30.589 -4.894 +JM1 H28 H28 H H 0 -21.253 -30.300 -2.129 +JM1 H27 H27 H H 0 -20.952 -29.175 -0.115 +JM1 H26 H26 H H 0 -21.338 -30.242 1.924 +JM1 H25 H25 H H 0 -22.035 -32.461 1.974 loop_ _chem_comp_tree.comp_id @@ -69,123 +72,173 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -JM1 O10 n/a C11 START -JM1 C11 O10 RU12 . -JM1 RU12 C11 N22 . -JM1 C13 RU12 C17 . -JM1 H13 C13 . . -JM1 C14 C13 C15 . -JM1 H14 C14 . . -JM1 C15 C14 C16 . -JM1 H15 C15 . . -JM1 C16 C15 H16 . -JM1 H16 C16 . . -JM1 C17 C13 H17 . -JM1 H17 C17 . . -JM1 N22 RU12 C23 . -JM1 C23 N22 C28 . -JM1 C28 C23 C27 . -JM1 H28 C28 . . -JM1 C27 C28 C26 . -JM1 H27 C27 . . -JM1 C26 C27 C25 . -JM1 H26 C26 . . -JM1 C25 C26 C24 . -JM1 H25 C25 . . -JM1 C24 C25 C30 . -JM1 C30 C24 C31 . -JM1 C3 C30 C4 . -JM1 C5 C3 N7 . -JM1 O6 C5 . . -JM1 N7 C5 C8 . -JM1 HN7 N7 . . -JM1 C8 N7 O9 . -JM1 O9 C8 . . -JM1 C4 C3 . . -JM1 C31 C30 C12 . -JM1 C12 C31 N18 . -JM1 C29 C12 C21 . -JM1 C21 C29 H21 . -JM1 H21 C21 . . -JM1 N18 C12 C19 . -JM1 C19 N18 C20 . -JM1 H19 C19 . . -JM1 C20 C19 F29 . -JM1 F29 C20 . END -JM1 C20 C21 . ADD -JM1 C29 C4 . ADD -JM1 C4 C8 . ADD -JM1 N18 RU12 . ADD -JM1 RU12 C17 . ADD -JM1 RU12 C16 . ADD -JM1 RU12 C15 . ADD -JM1 RU12 C14 . ADD -JM1 C17 C16 . ADD -JM1 N22 C31 . ADD -JM1 C24 C23 . ADD +JM1 O10 n/a C11 START +JM1 C11 O10 RU12 . +JM1 RU12 C11 N22 . +JM1 C13 RU12 C17 . +JM1 H13 C13 . . +JM1 C14 C13 C15 . +JM1 H14 C14 . . +JM1 C15 C14 C16 . +JM1 H15 C15 . . +JM1 C16 C15 H16 . +JM1 H16 C16 . . +JM1 C17 C13 H17 . +JM1 H17 C17 . . +JM1 N22 RU12 C23 . +JM1 C23 N22 C28 . +JM1 C28 C23 C27 . +JM1 H28 C28 . . +JM1 C27 C28 C26 . +JM1 H27 C27 . . +JM1 C26 C27 C25 . +JM1 H26 C26 . . +JM1 C25 C26 C24 . +JM1 H25 C25 . . +JM1 C24 C25 C30 . +JM1 C30 C24 C31 . +JM1 C3 C30 C4 . +JM1 C5 C3 N7 . +JM1 O6 C5 . . +JM1 N7 C5 C8 . +JM1 HN7 N7 . . +JM1 C8 N7 O9 . +JM1 O9 C8 . . +JM1 C4 C3 . . +JM1 C31 C30 C12 . +JM1 C12 C31 N18 . +JM1 C29 C12 C21 . +JM1 C21 C29 H21 . +JM1 H21 C21 . . +JM1 N18 C12 C19 . +JM1 C19 N18 C20 . +JM1 H19 C19 . . +JM1 C20 C19 F29 . +JM1 F29 C20 . END +JM1 C20 C21 . ADD +JM1 C29 C4 . ADD +JM1 C4 C8 . ADD +JM1 N18 RU12 . ADD +JM1 RU12 C17 . ADD +JM1 RU12 C16 . ADD +JM1 RU12 C15 . ADD +JM1 RU12 C14 . ADD +JM1 C17 C16 . ADD +JM1 N22 C31 . ADD +JM1 C24 C23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JM1 F29 F(C[6a]C[6a]2) +JM1 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} +JM1 C21 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} +JM1 C29 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +JM1 C4 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +JM1 C8 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +JM1 O9 O(C[5]C[5,6a]N[5]) +JM1 N7 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +JM1 C5 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +JM1 O6 O(C[5]C[5,6a]N[5]) +JM1 C19 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} +JM1 N18 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} +JM1 C11 C(OH) +JM1 O10 O(C)(H) +JM1 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JM1 N22 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +JM1 C31 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +JM1 C12 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +JM1 C30 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +JM1 C3 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +JM1 C24 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +JM1 C23 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +JM1 C28 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +JM1 C27 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +JM1 C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +JM1 C25 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +JM1 H21 H(C[6a]C[6a,6a]C[6a]) +JM1 HN7 H(N[5]C[5]2) +JM1 H19 H(C[6a]C[6a]N[6a]) +JM1 H H(OC) +JM1 H17 H(C[5a]C[5a]2) +JM1 H16 H(C[5a]C[5a]2) +JM1 H15 H(C[5a]C[5a]2) +JM1 H14 H(C[5a]C[5a]2) +JM1 H13 H(C[5a]C[5a]2) +JM1 H28 H(C[6a]C[5a,6a]C[6a]) +JM1 H27 H(C[6a]C[6a]2) +JM1 H26 H(C[6a]C[6a]2) +JM1 H25 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JM1 F29 C20 single 1.345 0.020 1.345 0.020 -JM1 C20 C19 double 1.390 0.020 1.390 0.020 -JM1 C20 C21 single 1.390 0.020 1.390 0.020 -JM1 C21 C29 double 1.390 0.020 1.390 0.020 -JM1 H21 C21 single 1.082 0.013 0.975 0.010 -JM1 C29 C12 single 1.490 0.020 1.490 0.020 -JM1 C29 C4 single 1.390 0.020 1.390 0.020 -JM1 C4 C3 double 1.490 0.020 1.490 0.020 -JM1 C4 C8 single 1.490 0.020 1.490 0.020 -JM1 O9 C8 double 1.285 0.020 1.285 0.020 -JM1 C8 N7 single 1.340 0.020 1.340 0.020 -JM1 N7 C5 single 1.340 0.020 1.340 0.020 -JM1 HN7 N7 single 1.016 0.010 0.899 0.007 -JM1 C5 C3 single 1.490 0.020 1.490 0.020 -JM1 O6 C5 double 1.285 0.020 1.285 0.020 -JM1 C19 N18 single 1.337 0.020 1.337 0.020 -JM1 H19 C19 single 1.082 0.013 0.975 0.010 -JM1 N18 RU12 single 2.046 0.020 2.046 0.020 -JM1 N18 C12 double 1.337 0.020 1.337 0.020 -JM1 RU12 C15 single 2.151 0.020 2.151 0.020 -JM1 RU12 C14 single 2.128 0.020 2.128 0.020 -JM1 RU12 C16 single 2.152 0.020 2.152 0.020 -JM1 C13 RU12 single 2.116 0.020 2.116 0.020 -JM1 RU12 C17 single 2.155 0.020 2.155 0.020 -JM1 RU12 C11 single 1.986 0.020 1.986 0.020 -JM1 N22 RU12 single 2.070 0.020 2.070 0.020 -JM1 C11 O10 triple 1.130 0.020 1.130 0.020 -JM1 C17 C16 single 1.524 0.020 1.524 0.020 -JM1 C17 C13 single 1.524 0.020 1.524 0.020 -JM1 H17 C17 single 1.089 0.010 0.989 0.005 -JM1 C16 C15 single 1.524 0.020 1.524 0.020 -JM1 H16 C16 single 1.089 0.010 0.989 0.005 -JM1 C15 C14 single 1.524 0.020 1.524 0.020 -JM1 H15 C15 single 1.089 0.010 0.989 0.005 -JM1 C14 C13 single 1.524 0.020 1.524 0.020 -JM1 H14 C14 single 1.089 0.010 0.989 0.005 -JM1 H13 C13 single 1.089 0.010 0.989 0.005 -JM1 N22 C31 single 1.337 0.020 1.337 0.020 -JM1 C23 N22 single 1.337 0.020 1.337 0.020 -JM1 C12 C31 single 1.390 0.020 1.390 0.020 -JM1 C31 C30 double 1.490 0.020 1.490 0.020 -JM1 C30 C24 single 1.490 0.020 1.490 0.020 -JM1 C3 C30 single 1.490 0.020 1.490 0.020 -JM1 C24 C23 single 1.490 0.020 1.490 0.020 -JM1 C24 C25 double 1.390 0.020 1.390 0.020 -JM1 C28 C23 double 1.390 0.020 1.390 0.020 -JM1 C27 C28 single 1.390 0.020 1.390 0.020 -JM1 H28 C28 single 1.082 0.013 0.975 0.010 -JM1 C26 C27 double 1.390 0.020 1.390 0.020 -JM1 H27 C27 single 1.082 0.013 0.975 0.010 -JM1 C25 C26 single 1.390 0.020 1.390 0.020 -JM1 H26 C26 single 1.082 0.013 0.975 0.010 -JM1 H25 C25 single 1.082 0.013 0.975 0.010 +JM1 N18 RU12 SING n 2.08 0.1 2.08 0.1 +JM1 RU12 C15 SING n 2.19 0.03 2.19 0.03 +JM1 RU12 C14 SING n 2.17 0.02 2.17 0.02 +JM1 RU12 C16 SING n 2.22 0.05 2.22 0.05 +JM1 RU12 C13 SING n 2.19 0.03 2.19 0.03 +JM1 RU12 C17 SING n 2.22 0.05 2.22 0.05 +JM1 RU12 C11 SING n 1.96 0.11 1.96 0.11 +JM1 RU12 N22 SING n 2.08 0.1 2.08 0.1 +JM1 F29 C20 SINGLE n 1.347 0.0112 1.347 0.0112 +JM1 C20 C19 DOUBLE y 1.397 0.0135 1.397 0.0135 +JM1 C20 C21 SINGLE y 1.357 0.0100 1.357 0.0100 +JM1 C21 C29 DOUBLE y 1.410 0.0100 1.410 0.0100 +JM1 C29 C12 SINGLE y 1.406 0.0111 1.406 0.0111 +JM1 C29 C4 SINGLE y 1.426 0.0181 1.426 0.0181 +JM1 C4 C3 DOUBLE y 1.401 0.0200 1.401 0.0200 +JM1 C4 C8 SINGLE n 1.486 0.0129 1.486 0.0129 +JM1 C8 O9 DOUBLE n 1.219 0.0100 1.219 0.0100 +JM1 C8 N7 SINGLE n 1.386 0.0106 1.386 0.0106 +JM1 N7 C5 SINGLE n 1.382 0.0147 1.382 0.0147 +JM1 C5 C3 SINGLE n 1.483 0.0172 1.483 0.0172 +JM1 C5 O6 DOUBLE n 1.220 0.0100 1.220 0.0100 +JM1 C19 N18 SINGLE y 1.320 0.0108 1.320 0.0108 +JM1 N18 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 +JM1 C11 O10 DOUBLE n 1.402 0.0172 1.402 0.0172 +JM1 C17 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +JM1 C17 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +JM1 C16 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +JM1 C15 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +JM1 C14 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +JM1 N22 C31 SINGLE y 1.371 0.0100 1.371 0.0100 +JM1 N22 C23 SINGLE y 1.409 0.0187 1.409 0.0187 +JM1 C31 C12 SINGLE y 1.426 0.0134 1.426 0.0134 +JM1 C31 C30 DOUBLE y 1.376 0.0100 1.376 0.0100 +JM1 C30 C24 SINGLE y 1.443 0.0100 1.443 0.0100 +JM1 C30 C3 SINGLE y 1.398 0.0100 1.398 0.0100 +JM1 C24 C23 DOUBLE y 1.416 0.0120 1.416 0.0120 +JM1 C24 C25 SINGLE y 1.402 0.0100 1.402 0.0100 +JM1 C23 C28 SINGLE y 1.392 0.0100 1.392 0.0100 +JM1 C28 C27 DOUBLE y 1.383 0.0100 1.383 0.0100 +JM1 C27 C26 SINGLE y 1.412 0.0200 1.412 0.0200 +JM1 C26 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 +JM1 C21 H21 SINGLE n 1.085 0.0150 0.930 0.0100 +JM1 N7 HN7 SINGLE n 1.013 0.0120 0.881 0.0200 +JM1 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0200 +JM1 O10 H SINGLE n 0.972 0.0180 0.822 0.0200 +JM1 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C15 H15 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C13 H13 SINGLE n 1.085 0.0150 0.941 0.0156 +JM1 C28 H28 SINGLE n 1.085 0.0150 0.936 0.0100 +JM1 C27 H27 SINGLE n 1.085 0.0150 0.940 0.0171 +JM1 C26 H26 SINGLE n 1.085 0.0150 0.943 0.0167 +JM1 C25 H25 SINGLE n 1.085 0.0150 0.935 0.0100 loop_ _chem_comp_angle.comp_id @@ -194,125 +247,107 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JM1 O10 C11 RU12 180.000 3.000 -JM1 C11 RU12 C13 104.463 3.000 -JM1 C11 RU12 N22 95.231 3.000 -JM1 C11 RU12 N18 98.162 3.000 -JM1 C11 RU12 C17 142.745 3.000 -JM1 C11 RU12 C16 142.070 3.000 -JM1 C11 RU12 C15 104.094 3.000 -JM1 C11 RU12 C14 85.116 3.000 -JM1 C13 RU12 N22 103.855 3.000 -JM1 N18 RU12 C17 118.902 3.000 -JM1 N18 RU12 C16 95.649 3.000 -JM1 C17 RU12 C16 41.442 3.000 -JM1 N18 RU12 C15 106.213 3.000 -JM1 C17 RU12 C15 63.925 3.000 -JM1 C16 RU12 C15 41.482 3.000 -JM1 N18 RU12 C14 141.953 3.000 -JM1 C17 RU12 C14 63.837 3.000 -JM1 C16 RU12 C14 62.968 3.000 -JM1 C15 RU12 C14 41.729 3.000 -JM1 C13 RU12 N18 156.899 3.000 -JM1 N22 RU12 N18 78.330 3.000 -JM1 C13 RU12 C17 41.801 3.000 -JM1 N22 RU12 C17 95.799 3.000 -JM1 C13 RU12 C16 63.387 3.000 -JM1 N22 RU12 C16 122.169 3.000 -JM1 C13 RU12 C15 63.923 3.000 -JM1 N22 RU12 C15 159.107 3.000 -JM1 C13 RU12 C14 42.091 3.000 -JM1 N22 RU12 C14 139.405 3.000 -JM1 RU12 C13 H13 109.500 3.000 -JM1 RU12 C13 C14 69.368 3.000 -JM1 RU12 C13 C17 70.465 3.000 -JM1 H13 C13 C14 108.340 3.000 -JM1 H13 C13 C17 108.340 3.000 -JM1 C14 C13 C17 111.000 3.000 -JM1 C13 C14 H14 108.340 3.000 -JM1 C13 C14 C15 111.000 3.000 -JM1 C13 C14 RU12 68.541 3.000 -JM1 H14 C14 C15 108.340 3.000 -JM1 H14 C14 RU12 109.500 3.000 -JM1 C15 C14 RU12 69.946 3.000 -JM1 C14 C15 H15 108.340 3.000 -JM1 C14 C15 C16 111.000 3.000 -JM1 C14 C15 RU12 68.325 3.000 -JM1 H15 C15 C16 108.340 3.000 -JM1 H15 C15 RU12 109.500 3.000 -JM1 C16 C15 RU12 69.317 3.000 -JM1 C15 C16 H16 108.340 3.000 -JM1 C15 C16 RU12 69.200 3.000 -JM1 C15 C16 C17 111.000 3.000 -JM1 RU12 C16 C17 69.361 3.000 -JM1 H16 C16 RU12 109.500 3.000 -JM1 H16 C16 C17 108.340 3.000 -JM1 C13 C17 H17 108.340 3.000 -JM1 C13 C17 RU12 67.735 3.000 -JM1 C13 C17 C16 111.000 3.000 -JM1 RU12 C17 C16 69.197 3.000 -JM1 H17 C17 RU12 109.500 3.000 -JM1 H17 C17 C16 108.340 3.000 -JM1 RU12 N22 C23 108.000 3.000 -JM1 RU12 N22 C31 108.000 3.000 -JM1 C23 N22 C31 108.000 3.000 -JM1 N22 C23 C28 132.000 3.000 -JM1 N22 C23 C24 108.000 3.000 -JM1 C28 C23 C24 120.000 3.000 -JM1 C23 C28 H28 120.000 3.000 -JM1 C23 C28 C27 120.000 3.000 -JM1 H28 C28 C27 120.000 3.000 -JM1 C28 C27 H27 120.000 3.000 -JM1 C28 C27 C26 120.000 3.000 -JM1 H27 C27 C26 120.000 3.000 -JM1 C27 C26 H26 120.000 3.000 -JM1 C27 C26 C25 120.000 3.000 -JM1 H26 C26 C25 120.000 3.000 -JM1 C26 C25 H25 120.000 3.000 -JM1 C26 C25 C24 120.000 3.000 -JM1 H25 C25 C24 120.000 3.000 -JM1 C25 C24 C30 120.000 3.000 -JM1 C25 C24 C23 120.000 3.000 -JM1 C30 C24 C23 120.000 3.000 -JM1 C24 C30 C3 120.000 3.000 -JM1 C24 C30 C31 120.000 3.000 -JM1 C3 C30 C31 120.000 3.000 -JM1 C30 C3 C5 108.000 3.000 -JM1 C30 C3 C4 120.000 3.000 -JM1 C5 C3 C4 108.000 3.000 -JM1 C3 C5 O6 108.000 3.000 -JM1 C3 C5 N7 108.000 3.000 -JM1 O6 C5 N7 108.000 3.000 -JM1 C5 N7 HN7 126.000 3.000 -JM1 C5 N7 C8 108.000 3.000 -JM1 HN7 N7 C8 126.000 3.000 -JM1 N7 C8 O9 108.000 3.000 -JM1 N7 C8 C4 108.000 3.000 -JM1 O9 C8 C4 108.000 3.000 -JM1 C3 C4 C29 120.000 3.000 -JM1 C3 C4 C8 108.000 3.000 -JM1 C29 C4 C8 120.000 3.000 -JM1 C30 C31 C12 120.000 3.000 -JM1 C30 C31 N22 108.000 3.000 -JM1 C12 C31 N22 120.000 3.000 -JM1 C31 C12 C29 120.000 3.000 -JM1 C31 C12 N18 120.000 3.000 -JM1 C29 C12 N18 120.000 3.000 -JM1 C12 C29 C21 120.000 3.000 -JM1 C12 C29 C4 120.000 3.000 -JM1 C21 C29 C4 120.000 3.000 -JM1 C29 C21 H21 120.000 3.000 -JM1 C29 C21 C20 120.000 3.000 -JM1 H21 C21 C20 120.000 3.000 -JM1 C12 N18 C19 120.000 3.000 -JM1 C12 N18 RU12 120.000 3.000 -JM1 C19 N18 RU12 120.000 3.000 -JM1 N18 C19 H19 120.000 3.000 -JM1 N18 C19 C20 120.000 3.000 -JM1 H19 C19 C20 120.000 3.000 -JM1 C19 C20 F29 120.000 3.000 -JM1 C19 C20 C21 120.000 3.000 -JM1 F29 C20 C21 120.000 3.000 +JM1 RU12 C11 O10 180.00 5.0 +JM1 F29 C20 C19 119.174 1.50 +JM1 F29 C20 C21 121.263 1.50 +JM1 C19 C20 C21 119.563 1.50 +JM1 C20 C21 C29 120.420 1.50 +JM1 C20 C21 H21 120.180 1.50 +JM1 C29 C21 H21 119.400 1.50 +JM1 C21 C29 C12 119.235 2.14 +JM1 C21 C29 C4 123.076 1.50 +JM1 C12 C29 C4 117.689 1.50 +JM1 C29 C4 C3 120.697 3.00 +JM1 C29 C4 C8 131.416 1.50 +JM1 C3 C4 C8 107.887 2.09 +JM1 C4 C8 O9 128.654 1.50 +JM1 C4 C8 N7 106.743 1.50 +JM1 O9 C8 N7 124.604 1.50 +JM1 C8 N7 C5 111.136 1.50 +JM1 C8 N7 HN7 124.179 3.00 +JM1 C5 N7 HN7 124.685 1.50 +JM1 N7 C5 C3 106.348 1.50 +JM1 N7 C5 O6 125.320 2.97 +JM1 C3 C5 O6 128.332 1.50 +JM1 C20 C19 N18 122.067 1.50 +JM1 C20 C19 H19 119.230 1.50 +JM1 N18 C19 H19 118.703 1.50 +JM1 C19 N18 C12 117.428 1.50 +JM1 C11 O10 H 109.666 3.00 +JM1 C16 C17 C13 108.000 1.50 +JM1 C16 C17 H17 126.000 2.30 +JM1 C13 C17 H17 126.000 2.30 +JM1 C17 C16 C15 108.000 1.50 +JM1 C17 C16 H16 126.000 2.30 +JM1 C15 C16 H16 126.000 2.30 +JM1 C16 C15 C14 108.000 1.50 +JM1 C16 C15 H15 126.000 2.30 +JM1 C14 C15 H15 126.000 2.30 +JM1 C15 C14 C13 108.000 1.50 +JM1 C15 C14 H14 126.000 2.30 +JM1 C13 C14 H14 126.000 2.30 +JM1 C17 C13 C14 108.000 1.50 +JM1 C17 C13 H13 126.000 2.30 +JM1 C14 C13 H13 126.000 2.30 +JM1 C31 N22 C23 105.929 1.50 +JM1 N22 C31 C12 129.570 3.00 +JM1 N22 C31 C30 108.793 2.03 +JM1 C12 C31 C30 121.638 1.50 +JM1 C29 C12 N18 121.287 1.50 +JM1 C29 C12 C31 119.410 1.96 +JM1 N18 C12 C31 119.303 1.59 +JM1 C31 C30 C24 107.675 3.00 +JM1 C31 C30 C3 120.121 3.00 +JM1 C24 C30 C3 132.204 3.00 +JM1 C4 C3 C5 107.887 2.09 +JM1 C4 C3 C30 120.445 1.92 +JM1 C5 C3 C30 131.668 1.50 +JM1 C30 C24 C23 107.621 3.00 +JM1 C30 C24 C25 132.543 1.94 +JM1 C23 C24 C25 119.836 1.50 +JM1 N22 C23 C24 109.982 3.00 +JM1 N22 C23 C28 129.280 1.53 +JM1 C24 C23 C28 120.738 1.50 +JM1 C23 C28 C27 117.887 1.50 +JM1 C23 C28 H28 120.889 1.50 +JM1 C27 C28 H28 121.224 1.50 +JM1 C28 C27 C26 121.589 1.50 +JM1 C28 C27 H27 119.147 1.50 +JM1 C26 C27 H27 119.265 1.50 +JM1 C27 C26 C25 120.913 1.50 +JM1 C27 C26 H26 119.430 1.50 +JM1 C25 C26 H26 119.656 1.50 +JM1 C24 C25 C26 119.038 1.50 +JM1 C24 C25 H25 120.443 1.50 +JM1 C26 C25 H25 120.520 1.50 +JM1 C16 RU12 C15 37.719 0.992 +JM1 C16 RU12 C14 62.896 1.227 +JM1 C16 RU12 C13 62.838 1.613 +JM1 C16 RU12 N18 96.282 4.872 +JM1 C16 RU12 C11 146.937 9.483 +JM1 C16 RU12 N22 121.143 10.268 +JM1 C16 RU12 C17 36.954 1.251 +JM1 C15 RU12 C14 38.064 0.595 +JM1 C15 RU12 C13 63.711 1.081 +JM1 C15 RU12 N18 103.21 7.05 +JM1 C15 RU12 C11 111.374 9.418 +JM1 C15 RU12 N22 153.83 5.922 +JM1 C15 RU12 C17 62.838 1.613 +JM1 C14 RU12 C13 38.064 0.595 +JM1 C14 RU12 N18 137.29 11.401 +JM1 C14 RU12 C11 94.07 4.486 +JM1 C14 RU12 N22 137.29 11.401 +JM1 C14 RU12 C17 62.896 1.227 +JM1 C13 RU12 N18 153.83 5.922 +JM1 C13 RU12 C11 111.374 9.418 +JM1 C13 RU12 N22 103.21 7.05 +JM1 C13 RU12 C17 37.719 0.992 +JM1 N18 RU12 C11 90.267 5.897 +JM1 N18 RU12 N22 84.686 8.018 +JM1 N18 RU12 C17 121.143 10.268 +JM1 C11 RU12 N22 90.267 5.897 +JM1 C11 RU12 C17 146.937 9.483 +JM1 N22 RU12 C17 96.282 4.872 loop_ _chem_comp_tor.comp_id @@ -324,90 +359,185 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JM1 var_1 O10 C11 RU12 N22 83.977 20.000 1 -JM1 var_2 C11 RU12 C17 C13 -1.495 20.000 1 -JM1 var_3 C11 RU12 C16 C15 1.820 20.000 1 -JM1 var_4 C11 RU12 C15 C14 -62.001 20.000 1 -JM1 var_5 C11 RU12 C14 C13 -120.750 20.000 1 -JM1 var_6 C11 RU12 C13 C17 179.065 20.000 1 -JM1 var_7 RU12 C13 C14 C15 62.119 20.000 3 -JM1 var_8 C13 C14 C15 C16 0.941 20.000 3 -JM1 var_9 C14 C15 C16 RU12 -61.443 20.000 3 -JM1 var_10 C13 C17 C16 C15 -0.527 20.000 3 -JM1 var_11 C11 RU12 N22 C23 86.686 20.000 1 -JM1 CONST_1 RU12 N22 C31 C30 180.000 0.000 0 -JM1 CONST_2 RU12 N22 C23 C28 0.000 0.000 0 -JM1 CONST_3 N22 C23 C28 C27 180.000 0.000 0 -JM1 CONST_4 C23 C28 C27 C26 0.000 0.000 0 -JM1 CONST_5 C28 C27 C26 C25 0.000 0.000 0 -JM1 CONST_6 C27 C26 C25 C24 0.000 0.000 0 -JM1 CONST_7 C26 C25 C24 C30 180.000 0.000 0 -JM1 CONST_8 C25 C24 C23 N22 180.000 0.000 0 -JM1 CONST_9 C25 C24 C30 C31 180.000 0.000 0 -JM1 CONST_10 C24 C30 C3 C4 180.000 0.000 0 -JM1 CONST_11 C30 C3 C5 N7 180.000 0.000 0 -JM1 CONST_12 C3 C5 N7 C8 0.000 0.000 0 -JM1 CONST_13 C5 N7 C8 O9 180.000 0.000 0 -JM1 CONST_14 C30 C3 C4 C29 0.000 0.000 0 -JM1 CONST_15 C3 C4 C8 N7 0.000 0.000 0 -JM1 CONST_16 C24 C30 C31 C12 180.000 0.000 0 -JM1 CONST_17 C30 C31 C12 N18 -178.184 0.000 0 -JM1 CONST_18 C31 C12 C29 C21 178.367 0.000 0 -JM1 CONST_19 C12 C29 C4 C3 -0.250 0.000 0 -JM1 CONST_20 C12 C29 C21 C20 0.000 0.000 0 -JM1 CONST_21 C31 C12 N18 C19 180.000 0.000 0 -JM1 var_12 C12 N18 RU12 C11 96.636 20.000 1 -JM1 CONST_22 C12 N18 C19 C20 0.000 0.000 0 -JM1 CONST_23 N18 C19 C20 F29 180.000 0.000 0 -JM1 CONST_24 C19 C20 C21 C29 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -JM1 chir_01 C17 RU12 C16 C13 positiv -JM1 chir_02 C16 RU12 C17 C15 negativ -JM1 chir_03 C15 RU12 C16 C14 negativ -JM1 chir_04 C14 RU12 C15 C13 negativ -JM1 chir_05 C13 RU12 C17 C14 positiv +JM1 const_sp2_sp2_5 C20 C19 N18 C12 0.000 0.0 1 +JM1 const_sp2_sp2_7 C29 C12 N18 C19 0.000 0.0 1 +JM1 const_33 C15 C16 C17 C13 0.000 0.0 1 +JM1 const_36 H16 C16 C17 H17 0.000 0.0 1 +JM1 const_99 C14 C13 C17 C16 0.000 0.0 1 +JM1 const_102 H13 C13 C17 H17 0.000 0.0 1 +JM1 const_37 C14 C15 C16 C17 0.000 0.0 1 +JM1 const_40 H15 C15 C16 H16 0.000 0.0 1 +JM1 const_41 C13 C14 C15 C16 0.000 0.0 1 +JM1 const_44 H14 C14 C15 H15 0.000 0.0 1 +JM1 const_45 C17 C13 C14 C15 0.000 0.0 1 +JM1 const_48 H13 C13 C14 H14 0.000 0.0 1 +JM1 const_69 C30 C31 N22 C23 0.000 0.0 1 +JM1 const_103 C24 C23 N22 C31 0.000 0.0 1 +JM1 const_sp2_sp2_1 N18 C19 C20 C21 0.000 0.0 1 +JM1 const_sp2_sp2_4 H19 C19 C20 F29 0.000 0.0 1 +JM1 const_87 C19 C20 C21 C29 0.000 0.0 1 +JM1 const_90 F29 C20 C21 H21 0.000 0.0 1 +JM1 const_17 C29 C12 C31 C30 0.000 0.0 1 +JM1 const_20 N18 C12 C31 N22 0.000 0.0 1 +JM1 const_21 C24 C30 C31 N22 0.000 0.0 1 +JM1 const_24 C3 C30 C31 C12 0.000 0.0 1 +JM1 const_25 C4 C3 C30 C31 0.000 0.0 1 +JM1 const_28 C5 C3 C30 C24 0.000 0.0 1 +JM1 const_71 C23 C24 C30 C31 0.000 0.0 1 +JM1 const_74 C25 C24 C30 C3 0.000 0.0 1 +JM1 const_49 N22 C23 C24 C30 0.000 0.0 1 +JM1 const_52 C28 C23 C24 C25 0.000 0.0 1 +JM1 const_105 C23 C24 C25 C26 0.000 0.0 1 +JM1 const_108 C30 C24 C25 H25 0.000 0.0 1 +JM1 const_53 C24 C23 C28 C27 0.000 0.0 1 +JM1 const_56 N22 C23 C28 H28 0.000 0.0 1 +JM1 const_57 C26 C27 C28 C23 0.000 0.0 1 +JM1 const_60 H27 C27 C28 H28 0.000 0.0 1 +JM1 const_61 C25 C26 C27 C28 0.000 0.0 1 +JM1 const_64 H26 C26 C27 H27 0.000 0.0 1 +JM1 const_65 C24 C25 C26 C27 0.000 0.0 1 +JM1 const_68 H25 C25 C26 H26 0.000 0.0 1 +JM1 const_13 C20 C21 C29 C12 0.000 0.0 1 +JM1 const_16 H21 C21 C29 C4 0.000 0.0 1 +JM1 const_sp2_sp2_9 N18 C12 C29 C21 0.000 0.0 1 +JM1 const_12 C31 C12 C29 C4 0.000 0.0 1 +JM1 const_91 C12 C29 C4 C3 0.000 0.0 1 +JM1 const_94 C21 C29 C4 C8 0.000 0.0 1 +JM1 const_29 C5 C3 C4 C8 0.000 0.0 1 +JM1 const_32 C30 C3 C4 C29 0.000 0.0 1 +JM1 sp2_sp2_95 C3 C4 C8 N7 0.000 5.0 1 +JM1 sp2_sp2_98 C29 C4 C8 O9 0.000 5.0 1 +JM1 sp2_sp2_83 C4 C8 N7 C5 0.000 5.0 1 +JM1 sp2_sp2_86 O9 C8 N7 HN7 0.000 5.0 1 +JM1 sp2_sp2_79 C3 C5 N7 C8 0.000 5.0 1 +JM1 sp2_sp2_82 O6 C5 N7 HN7 0.000 5.0 1 +JM1 sp2_sp2_75 C4 C3 C5 N7 0.000 5.0 1 +JM1 sp2_sp2_78 C30 C3 C5 O6 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +JM1 plan-1 C12 0.020 +JM1 plan-1 C19 0.020 JM1 plan-1 C20 0.020 -JM1 plan-1 F29 0.020 JM1 plan-1 C21 0.020 -JM1 plan-1 C19 0.020 -JM1 plan-1 N18 0.020 JM1 plan-1 C29 0.020 -JM1 plan-1 H21 0.020 -JM1 plan-1 C4 0.020 -JM1 plan-1 C12 0.020 -JM1 plan-1 C8 0.020 -JM1 plan-1 C3 0.020 -JM1 plan-1 N7 0.020 -JM1 plan-1 C5 0.020 -JM1 plan-1 O9 0.020 -JM1 plan-1 HN7 0.020 -JM1 plan-1 O6 0.020 -JM1 plan-1 H19 0.020 -JM1 plan-1 RU12 0.020 JM1 plan-1 C31 0.020 -JM1 plan-1 C30 0.020 -JM1 plan-1 N22 0.020 -JM1 plan-1 C24 0.020 -JM1 plan-1 C23 0.020 -JM1 plan-1 C28 0.020 -JM1 plan-1 C27 0.020 -JM1 plan-1 C26 0.020 -JM1 plan-1 C25 0.020 -JM1 plan-1 H28 0.020 -JM1 plan-1 H27 0.020 -JM1 plan-1 H26 0.020 -JM1 plan-1 H25 0.020 +JM1 plan-1 C4 0.020 +JM1 plan-1 F29 0.020 +JM1 plan-1 H19 0.020 +JM1 plan-1 H21 0.020 +JM1 plan-1 N18 0.020 +JM1 plan-2 C13 0.020 +JM1 plan-2 C14 0.020 +JM1 plan-2 C15 0.020 +JM1 plan-2 C16 0.020 +JM1 plan-2 C17 0.020 +JM1 plan-2 H13 0.020 +JM1 plan-2 H14 0.020 +JM1 plan-2 H15 0.020 +JM1 plan-2 H16 0.020 +JM1 plan-2 H17 0.020 +JM1 plan-3 C12 0.020 +JM1 plan-3 C23 0.020 +JM1 plan-3 C24 0.020 +JM1 plan-3 C25 0.020 +JM1 plan-3 C28 0.020 +JM1 plan-3 C3 0.020 +JM1 plan-3 C30 0.020 +JM1 plan-3 C31 0.020 +JM1 plan-3 N22 0.020 +JM1 plan-4 C12 0.020 +JM1 plan-4 C21 0.020 +JM1 plan-4 C24 0.020 +JM1 plan-4 C29 0.020 +JM1 plan-4 C3 0.020 +JM1 plan-4 C30 0.020 +JM1 plan-4 C31 0.020 +JM1 plan-4 C4 0.020 +JM1 plan-4 C5 0.020 +JM1 plan-4 C8 0.020 +JM1 plan-4 N18 0.020 +JM1 plan-4 N22 0.020 +JM1 plan-5 C23 0.020 +JM1 plan-5 C24 0.020 +JM1 plan-5 C25 0.020 +JM1 plan-5 C26 0.020 +JM1 plan-5 C27 0.020 +JM1 plan-5 C28 0.020 +JM1 plan-5 C30 0.020 +JM1 plan-5 H25 0.020 +JM1 plan-5 H26 0.020 +JM1 plan-5 H27 0.020 +JM1 plan-5 H28 0.020 +JM1 plan-5 N22 0.020 +JM1 plan-6 C4 0.020 +JM1 plan-6 C8 0.020 +JM1 plan-6 N7 0.020 +JM1 plan-6 O9 0.020 +JM1 plan-7 C5 0.020 +JM1 plan-7 C8 0.020 +JM1 plan-7 HN7 0.020 +JM1 plan-7 N7 0.020 +JM1 plan-8 C3 0.020 +JM1 plan-8 C5 0.020 +JM1 plan-8 N7 0.020 +JM1 plan-8 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JM1 ring-1 C20 YES +JM1 ring-1 C21 YES +JM1 ring-1 C29 YES +JM1 ring-1 C19 YES +JM1 ring-1 N18 YES +JM1 ring-1 C12 YES +JM1 ring-2 C17 YES +JM1 ring-2 C16 YES +JM1 ring-2 C15 YES +JM1 ring-2 C14 YES +JM1 ring-2 C13 YES +JM1 ring-3 N22 YES +JM1 ring-3 C31 YES +JM1 ring-3 C30 YES +JM1 ring-3 C24 YES +JM1 ring-3 C23 YES +JM1 ring-4 C29 YES +JM1 ring-4 C4 YES +JM1 ring-4 C31 YES +JM1 ring-4 C12 YES +JM1 ring-4 C30 YES +JM1 ring-4 C3 YES +JM1 ring-5 C4 NO +JM1 ring-5 C8 NO +JM1 ring-5 N7 NO +JM1 ring-5 C5 NO +JM1 ring-5 C3 NO +JM1 ring-6 C24 YES +JM1 ring-6 C23 YES +JM1 ring-6 C28 YES +JM1 ring-6 C27 YES +JM1 ring-6 C26 YES +JM1 ring-6 C25 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JM1 acedrg 290 "dictionary generator" +JM1 acedrg_database 12 "data source" +JM1 rdkit 2019.09.1 "Chemoinformatics tool" +JM1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JM1 servalcat 0.4.62 'optimization tool' diff --git a/j/JR3.cif b/j/JR3.cif new file mode 100644 index 0000000000..1f8bb3a9e2 --- /dev/null +++ b/j/JR3.cif @@ -0,0 +1,539 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JR3 JR3 . NON-POLYMER 63 35 . + +data_comp_JR3 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JR3 IR1 IR1 IR IR 3.00 19.508 8.758 11.617 +JR3 O1 O1 O O 0 15.487 1.029 18.488 +JR3 C13 C13 C CR5 -1 21.265 8.255 12.783 +JR3 C14 C14 C CR5 0 21.457 9.529 12.162 +JR3 C21 C21 C CH3 0 22.535 9.894 11.175 +JR3 C15 C15 C CR5 0 20.448 10.418 12.643 +JR3 C20 C20 C CH3 0 20.322 11.859 12.226 +JR3 C16 C16 C CR5 0 19.624 9.691 13.561 +JR3 C19 C19 C CH3 0 18.442 10.179 14.355 +JR3 C22 C22 C CH3 0 22.117 7.034 12.557 +JR3 C17 C17 C CR5 0 20.130 8.358 13.650 +JR3 C18 C18 C CH3 0 19.530 7.300 14.537 +JR3 CL1 CL1 CL CL -1 20.059 8.904 9.269 +JR3 N1 N1 N NRD6 0 17.611 9.531 10.974 +JR3 C1 C1 C CR16 0 16.908 10.655 11.200 +JR3 C2 C2 C CR16 0 15.565 10.813 10.902 +JR3 C5 C5 C CR6 0 16.951 8.511 10.395 +JR3 O5 O5 O OH1 0 13.560 9.867 9.989 +JR3 C3 C3 C CR6 0 14.886 9.724 10.297 +JR3 C4 C4 C CR16 0 15.608 8.546 10.041 +JR3 S1 S1 S S3 0 15.125 0.567 17.189 +JR3 N4 N4 N NH1 0 18.085 3.950 13.243 +JR3 C10 C10 C CR6 0 15.981 1.578 16.015 +JR3 O2 O2 O O 0 13.747 0.554 16.823 +JR3 C11 C11 C CR16 0 15.343 2.670 15.447 +JR3 C12 C12 C CR16 0 16.008 3.463 14.537 +JR3 C9 C9 C CR16 0 17.293 1.293 15.670 +JR3 C8 C8 C CR16 0 17.958 2.091 14.763 +JR3 C23 C23 C CH2 0 18.783 5.468 11.439 +JR3 C24 C24 C C 0 17.683 4.842 12.274 +JR3 O4 O4 O O 0 16.514 5.138 12.041 +JR3 N3 N3 N N32 0 15.648 -0.943 17.064 +JR3 C7 C7 C CR6 0 17.320 3.174 14.160 +JR3 N2 N2 N N -1 18.559 6.889 11.121 +JR3 C6 C6 C C 0 17.752 7.264 10.126 +JR3 O3 O3 O O 0 17.667 6.697 9.032 +JR3 H1 H1 H H 0 22.183 10.500 10.505 +JR3 H2 H2 H H 0 22.864 9.098 10.728 +JR3 H3 H3 H H 0 23.270 10.324 11.642 +JR3 H4 H4 H H 0 19.471 12.221 12.519 +JR3 H5 H5 H H 0 20.371 11.928 11.259 +JR3 H6 H6 H H 0 21.042 12.376 12.622 +JR3 H7 H7 H H 0 17.685 9.585 14.219 +JR3 H8 H8 H H 0 18.192 11.072 14.074 +JR3 H9 H9 H H 0 18.669 10.196 15.299 +JR3 H10 H10 H H 0 22.098 6.464 13.343 +JR3 H11 H11 H H 0 23.036 7.295 12.388 +JR3 H12 H12 H H 0 21.778 6.538 11.794 +JR3 H13 H13 H H 0 19.480 7.625 15.451 +JR3 H14 H14 H H 0 20.072 6.497 14.521 +JR3 H15 H15 H H 0 18.636 7.084 14.225 +JR3 H16 H16 H H 0 17.357 11.380 11.610 +JR3 H17 H17 H H 0 15.105 11.613 11.084 +JR3 H18 H18 H H 0 13.223 9.164 9.626 +JR3 H19 H19 H H 0 15.189 7.802 9.638 +JR3 H20 H20 H H 0 18.950 3.783 13.273 +JR3 H21 H21 H H 0 14.457 2.869 15.678 +JR3 H22 H22 H H 0 15.564 4.195 14.157 +JR3 H23 H23 H H 0 17.732 0.559 16.052 +JR3 H24 H24 H H 0 18.844 1.882 14.526 +JR3 H25 H25 H H 0 18.867 4.962 10.601 +JR3 H26 H26 H H 0 19.632 5.392 11.921 +JR3 H27 H27 H H 0 16.475 -1.048 17.274 +JR3 H28 H28 H H 0 15.098 -1.522 17.383 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JR3 O1 O(SC[6a]NO) +JR3 C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C21 C(C[5a]C[5a]2)(H)3 +JR3 C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C20 C(C[5a]C[5a]2)(H)3 +JR3 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C19 C(C[5a]C[5a]2)(H)3 +JR3 C22 C(C[5a]C[5a]2)(H)3 +JR3 C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR3 C18 C(C[5a]C[5a]2)(H)3 +JR3 CL1 Cl +JR3 N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +JR3 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|O<2>,2|C<3>} +JR3 C2 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +JR3 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|O<2>} +JR3 O5 O(C[6a]C[6a]2)(H) +JR3 C3 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|H<1>,1|N<2>} +JR3 C4 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +JR3 S1 S(C[6a]C[6a]2)(NHH)(O)2 +JR3 N4 N(C[6a]C[6a]2)(CCO)(H) +JR3 C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +JR3 O2 O(SC[6a]NO) +JR3 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +JR3 C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +JR3 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +JR3 C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +JR3 C23 C(CNO)(NC)(H)2 +JR3 C24 C(NC[6a]H)(CHHN)(O) +JR3 O4 O(CCN) +JR3 N3 N(SC[6a]OO)(H)2 +JR3 C7 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +JR3 N2 N(CC[6a]O)(CCHH) +JR3 C6 C(C[6a]C[6a]N[6a])(NC)(O) +JR3 O3 O(CC[6a]N) +JR3 H1 H(CC[5a]HH) +JR3 H2 H(CC[5a]HH) +JR3 H3 H(CC[5a]HH) +JR3 H4 H(CC[5a]HH) +JR3 H5 H(CC[5a]HH) +JR3 H6 H(CC[5a]HH) +JR3 H7 H(CC[5a]HH) +JR3 H8 H(CC[5a]HH) +JR3 H9 H(CC[5a]HH) +JR3 H10 H(CC[5a]HH) +JR3 H11 H(CC[5a]HH) +JR3 H12 H(CC[5a]HH) +JR3 H13 H(CC[5a]HH) +JR3 H14 H(CC[5a]HH) +JR3 H15 H(CC[5a]HH) +JR3 H16 H(C[6a]C[6a]N[6a]) +JR3 H17 H(C[6a]C[6a]2) +JR3 H18 H(OC[6a]) +JR3 H19 H(C[6a]C[6a]2) +JR3 H20 H(NC[6a]C) +JR3 H21 H(C[6a]C[6a]2) +JR3 H22 H(C[6a]C[6a]2) +JR3 H23 H(C[6a]C[6a]2) +JR3 H24 H(C[6a]C[6a]2) +JR3 H25 H(CCHN) +JR3 H26 H(CCHN) +JR3 H27 H(NHS) +JR3 H28 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JR3 C13 IR1 SING n 2.17 0.02 2.17 0.02 +JR3 C14 IR1 SING n 2.17 0.02 2.17 0.02 +JR3 C15 IR1 SING n 2.17 0.02 2.17 0.02 +JR3 C16 IR1 SING n 2.16 0.02 2.16 0.02 +JR3 C17 IR1 SING n 2.16 0.02 2.16 0.02 +JR3 IR1 N1 SING n 2.11 0.03 2.11 0.03 +JR3 IR1 N2 SING n 2.11 0.03 2.11 0.03 +JR3 IR1 CL1 SING n 2.41 0.02 2.41 0.02 +JR3 O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +JR3 C13 C14 SINGLE y 1.404 0.0200 1.404 0.0200 +JR3 C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +JR3 C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 C14 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +JR3 C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +JR3 C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JR3 C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +JR3 N1 C1 DOUBLE y 1.342 0.0100 1.342 0.0100 +JR3 N1 C5 SINGLE y 1.344 0.0108 1.344 0.0108 +JR3 C1 C2 SINGLE y 1.385 0.0122 1.385 0.0122 +JR3 C2 C3 DOUBLE y 1.421 0.0100 1.421 0.0100 +JR3 C5 C4 DOUBLE y 1.387 0.0105 1.387 0.0105 +JR3 C5 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +JR3 O5 C3 SINGLE n 1.365 0.0127 1.365 0.0127 +JR3 C3 C4 SINGLE y 1.405 0.0100 1.405 0.0100 +JR3 S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +JR3 S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +JR3 S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +JR3 N4 C24 SINGLE n 1.348 0.0171 1.348 0.0171 +JR3 N4 C7 SINGLE n 1.414 0.0100 1.414 0.0100 +JR3 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +JR3 C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +JR3 C11 C12 SINGLE y 1.379 0.0100 1.379 0.0100 +JR3 C12 C7 DOUBLE y 1.391 0.0100 1.391 0.0100 +JR3 C9 C8 DOUBLE y 1.379 0.0100 1.379 0.0100 +JR3 C8 C7 SINGLE y 1.391 0.0100 1.391 0.0100 +JR3 C23 C24 SINGLE n 1.510 0.0100 1.510 0.0100 +JR3 C23 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +JR3 C24 O4 DOUBLE n 1.227 0.0121 1.227 0.0121 +JR3 N2 C6 SINGLE n 1.332 0.0103 1.332 0.0103 +JR3 C6 O3 DOUBLE n 1.230 0.0150 1.230 0.0150 +JR3 C21 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C21 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C21 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C20 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C20 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C20 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C19 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C19 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C19 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C22 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C22 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C22 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C18 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C18 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C18 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +JR3 C1 H16 SINGLE n 1.085 0.0150 0.947 0.0177 +JR3 C2 H17 SINGLE n 1.085 0.0150 0.941 0.0125 +JR3 O5 H18 SINGLE n 0.966 0.0059 0.858 0.0200 +JR3 C4 H19 SINGLE n 1.085 0.0150 0.945 0.0100 +JR3 N4 H20 SINGLE n 1.013 0.0120 0.879 0.0200 +JR3 C11 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +JR3 C12 H22 SINGLE n 1.085 0.0150 0.940 0.0200 +JR3 C9 H23 SINGLE n 1.085 0.0150 0.937 0.0168 +JR3 C8 H24 SINGLE n 1.085 0.0150 0.940 0.0200 +JR3 C23 H25 SINGLE n 1.092 0.0100 0.982 0.0178 +JR3 C23 H26 SINGLE n 1.092 0.0100 0.982 0.0178 +JR3 N3 H27 SINGLE n 1.018 0.0520 0.860 0.0200 +JR3 N3 H28 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JR3 C14 C13 C22 126.000 3.00 +JR3 C14 C13 C17 108.000 1.50 +JR3 C22 C13 C17 126.000 3.00 +JR3 C13 C14 C21 126.000 3.00 +JR3 C13 C14 C15 108.000 1.50 +JR3 C21 C14 C15 126.000 3.00 +JR3 C14 C21 H1 109.590 1.50 +JR3 C14 C21 H2 109.590 1.50 +JR3 C14 C21 H3 109.590 1.50 +JR3 H1 C21 H2 109.322 1.87 +JR3 H1 C21 H3 109.322 1.87 +JR3 H2 C21 H3 109.322 1.87 +JR3 C14 C15 C20 126.000 3.00 +JR3 C14 C15 C16 108.000 1.50 +JR3 C20 C15 C16 126.000 3.00 +JR3 C15 C20 H4 109.590 1.50 +JR3 C15 C20 H5 109.590 1.50 +JR3 C15 C20 H6 109.590 1.50 +JR3 H4 C20 H5 109.322 1.87 +JR3 H4 C20 H6 109.322 1.87 +JR3 H5 C20 H6 109.322 1.87 +JR3 C15 C16 C19 126.000 3.00 +JR3 C15 C16 C17 108.000 1.50 +JR3 C19 C16 C17 126.000 3.00 +JR3 C16 C19 H7 109.590 1.50 +JR3 C16 C19 H8 109.590 1.50 +JR3 C16 C19 H9 109.590 1.50 +JR3 H7 C19 H8 109.322 1.87 +JR3 H7 C19 H9 109.322 1.87 +JR3 H8 C19 H9 109.322 1.87 +JR3 C13 C22 H10 109.590 1.50 +JR3 C13 C22 H11 109.590 1.50 +JR3 C13 C22 H12 109.590 1.50 +JR3 H10 C22 H11 109.322 1.87 +JR3 H10 C22 H12 109.322 1.87 +JR3 H11 C22 H12 109.322 1.87 +JR3 C13 C17 C16 108.000 1.50 +JR3 C13 C17 C18 126.000 3.00 +JR3 C16 C17 C18 126.000 3.00 +JR3 C17 C18 H13 109.590 1.50 +JR3 C17 C18 H14 109.590 1.50 +JR3 C17 C18 H15 109.590 1.50 +JR3 H13 C18 H14 109.322 1.87 +JR3 H13 C18 H15 109.322 1.87 +JR3 H14 C18 H15 109.322 1.87 +JR3 C1 N1 C5 116.257 1.50 +JR3 N1 C1 C2 123.913 1.50 +JR3 N1 C1 H16 117.931 1.50 +JR3 C2 C1 H16 118.155 1.50 +JR3 C1 C2 C3 118.225 1.50 +JR3 C1 C2 H17 121.911 1.50 +JR3 C3 C2 H17 119.864 2.21 +JR3 N1 C5 C4 123.806 1.50 +JR3 N1 C5 C6 116.870 1.50 +JR3 C4 C5 C6 119.324 1.50 +JR3 C3 O5 H18 109.970 3.00 +JR3 C2 C3 O5 119.987 3.00 +JR3 C2 C3 C4 119.613 1.50 +JR3 O5 C3 C4 120.400 3.00 +JR3 C5 C4 C3 118.186 1.50 +JR3 C5 C4 H19 121.167 1.50 +JR3 C3 C4 H19 120.647 1.50 +JR3 O1 S1 C10 107.403 1.50 +JR3 O1 S1 O2 119.006 1.50 +JR3 O1 S1 N3 107.150 1.50 +JR3 C10 S1 O2 107.403 1.50 +JR3 C10 S1 N3 108.409 1.50 +JR3 O2 S1 N3 107.150 1.50 +JR3 C24 N4 C7 128.034 1.50 +JR3 C24 N4 H20 116.115 3.00 +JR3 C7 N4 H20 115.851 3.00 +JR3 S1 C10 C11 119.783 1.50 +JR3 S1 C10 C9 119.783 1.50 +JR3 C11 C10 C9 120.434 1.50 +JR3 C10 C11 C12 119.906 1.50 +JR3 C10 C11 H21 120.147 1.50 +JR3 C12 C11 H21 119.946 1.50 +JR3 C11 C12 C7 120.222 1.50 +JR3 C11 C12 H22 120.000 1.50 +JR3 C7 C12 H22 119.778 1.50 +JR3 C10 C9 C8 119.906 1.50 +JR3 C10 C9 H23 120.147 1.50 +JR3 C8 C9 H23 119.946 1.50 +JR3 C9 C8 C7 120.222 1.50 +JR3 C9 C8 H24 120.000 1.50 +JR3 C7 C8 H24 119.778 1.50 +JR3 C24 C23 N2 112.364 3.00 +JR3 C24 C23 H25 109.084 1.50 +JR3 C24 C23 H26 109.084 1.50 +JR3 N2 C23 H25 109.061 1.50 +JR3 N2 C23 H26 109.061 1.50 +JR3 H25 C23 H26 108.409 1.50 +JR3 N4 C24 C23 115.091 1.91 +JR3 N4 C24 O4 124.444 1.50 +JR3 C23 C24 O4 120.466 1.50 +JR3 S1 N3 H27 113.417 3.00 +JR3 S1 N3 H28 113.417 3.00 +JR3 H27 N3 H28 116.246 3.00 +JR3 N4 C7 C12 120.345 3.00 +JR3 N4 C7 C8 120.345 3.00 +JR3 C12 C7 C8 119.310 1.50 +JR3 C23 N2 C6 118.639 3.00 +JR3 C5 C6 N2 115.399 1.50 +JR3 C5 C6 O3 120.323 1.50 +JR3 N2 C6 O3 124.277 1.50 +JR3 CL1 IR1 N1 86.269 2.644 +JR3 CL1 IR1 C13 111.174 12.525 +JR3 CL1 IR1 C14 94.525 2.281 +JR3 CL1 IR1 C16 145.975 12.669 +JR3 CL1 IR1 C17 145.975 12.669 +JR3 CL1 IR1 N2 86.269 2.644 +JR3 CL1 IR1 C15 111.174 12.525 +JR3 N1 IR1 C13 157.129 8.385 +JR3 N1 IR1 C14 140.728 14.889 +JR3 N1 IR1 C16 101.724 5.354 +JR3 N1 IR1 C17 126.134 14.114 +JR3 N1 IR1 N2 78.262 4.592 +JR3 N1 IR1 C15 108.367 8.998 +JR3 C13 IR1 C14 38.602 0.639 +JR3 C13 IR1 C16 64.973 0.789 +JR3 C13 IR1 C17 38.793 0.643 +JR3 C13 IR1 N2 108.367 8.998 +JR3 C13 IR1 C15 64.863 0.599 +JR3 C14 IR1 C16 64.775 0.709 +JR3 C14 IR1 C17 64.775 0.709 +JR3 C14 IR1 N2 140.728 14.889 +JR3 C14 IR1 C15 38.602 0.639 +JR3 C16 IR1 C17 38.821 0.556 +JR3 C16 IR1 N2 126.134 14.114 +JR3 C16 IR1 C15 38.793 0.643 +JR3 C17 IR1 N2 101.724 5.354 +JR3 C17 IR1 C15 64.973 0.789 +JR3 N2 IR1 C15 157.129 8.385 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JR3 const_37 C2 C1 N1 C5 0.000 0.0 1 +JR3 const_59 C4 C5 N1 C1 0.000 0.0 1 +JR3 const_39 N1 C1 C2 C3 0.000 0.0 1 +JR3 const_42 H16 C1 C2 H17 0.000 0.0 1 +JR3 const_43 C1 C2 C3 C4 0.000 0.0 1 +JR3 const_46 H17 C2 C3 O5 0.000 0.0 1 +JR3 const_51 C3 C4 C5 N1 0.000 0.0 1 +JR3 const_54 H19 C4 C5 C6 0.000 0.0 1 +JR3 sp2_sp2_61 C4 C5 C6 N2 180.000 5.0 2 +JR3 sp2_sp2_64 N1 C5 C6 O3 180.000 5.0 2 +JR3 sp2_sp2_65 C2 C3 O5 H18 180.000 5.0 2 +JR3 const_47 C2 C3 C4 C5 0.000 0.0 1 +JR3 const_50 O5 C3 C4 H19 0.000 0.0 1 +JR3 sp2_sp3_31 C11 C10 S1 O1 150.000 20.0 6 +JR3 sp3_sp3_2 H27 N3 S1 O1 -60.000 10.0 3 +JR3 const_21 C17 C13 C14 C15 0.000 0.0 1 +JR3 const_24 C22 C13 C14 C21 0.000 0.0 1 +JR3 sp2_sp3_1 C14 C13 C22 H10 150.000 20.0 6 +JR3 const_55 C14 C13 C17 C16 0.000 0.0 1 +JR3 const_58 C22 C13 C17 C18 0.000 0.0 1 +JR3 sp2_sp2_67 C23 C24 N4 C7 180.000 5.0 2 +JR3 sp2_sp2_70 O4 C24 N4 H20 180.000 5.0 2 +JR3 sp2_sp2_71 C12 C7 N4 C24 180.000 5.0 2 +JR3 sp2_sp2_74 C8 C7 N4 H20 180.000 5.0 2 +JR3 const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +JR3 const_sp2_sp2_4 S1 C10 C11 H21 0.000 0.0 1 +JR3 const_75 C11 C10 C9 C8 0.000 0.0 1 +JR3 const_78 S1 C10 C9 H23 0.000 0.0 1 +JR3 const_sp2_sp2_5 C10 C11 C12 C7 0.000 0.0 1 +JR3 const_sp2_sp2_8 H21 C11 C12 H22 0.000 0.0 1 +JR3 const_sp2_sp2_9 C11 C12 C7 C8 0.000 0.0 1 +JR3 const_12 H22 C12 C7 N4 0.000 0.0 1 +JR3 const_17 C7 C8 C9 C10 0.000 0.0 1 +JR3 const_20 H24 C8 C9 H23 0.000 0.0 1 +JR3 const_13 C12 C7 C8 C9 0.000 0.0 1 +JR3 const_16 N4 C7 C8 H24 0.000 0.0 1 +JR3 sp2_sp3_38 N4 C24 C23 N2 120.000 20.0 6 +JR3 sp2_sp3_44 C6 N2 C23 C24 120.000 20.0 6 +JR3 sp2_sp3_7 C13 C14 C21 H1 150.000 20.0 6 +JR3 const_25 C13 C14 C15 C16 0.000 0.0 1 +JR3 const_28 C21 C14 C15 C20 0.000 0.0 1 +JR3 sp2_sp2_79 C5 C6 N2 C23 180.000 5.0 2 +JR3 sp2_sp3_13 C14 C15 C20 H4 150.000 20.0 6 +JR3 const_29 C14 C15 C16 C17 0.000 0.0 1 +JR3 const_32 C20 C15 C16 C19 0.000 0.0 1 +JR3 sp2_sp3_19 C15 C16 C19 H7 150.000 20.0 6 +JR3 const_33 C15 C16 C17 C13 0.000 0.0 1 +JR3 const_36 C19 C16 C17 C18 0.000 0.0 1 +JR3 sp2_sp3_25 C13 C17 C18 H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JR3 chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JR3 plan-1 C1 0.020 +JR3 plan-1 C2 0.020 +JR3 plan-1 C3 0.020 +JR3 plan-1 C4 0.020 +JR3 plan-1 C5 0.020 +JR3 plan-1 C6 0.020 +JR3 plan-1 H16 0.020 +JR3 plan-1 H17 0.020 +JR3 plan-1 H19 0.020 +JR3 plan-1 N1 0.020 +JR3 plan-1 O5 0.020 +JR3 plan-2 C13 0.020 +JR3 plan-2 C14 0.020 +JR3 plan-2 C15 0.020 +JR3 plan-2 C16 0.020 +JR3 plan-2 C17 0.020 +JR3 plan-2 C18 0.020 +JR3 plan-2 C19 0.020 +JR3 plan-2 C20 0.020 +JR3 plan-2 C21 0.020 +JR3 plan-2 C22 0.020 +JR3 plan-3 C10 0.020 +JR3 plan-3 C11 0.020 +JR3 plan-3 C12 0.020 +JR3 plan-3 C7 0.020 +JR3 plan-3 C8 0.020 +JR3 plan-3 C9 0.020 +JR3 plan-3 H21 0.020 +JR3 plan-3 H22 0.020 +JR3 plan-3 H23 0.020 +JR3 plan-3 H24 0.020 +JR3 plan-3 N4 0.020 +JR3 plan-3 S1 0.020 +JR3 plan-4 C24 0.020 +JR3 plan-4 C7 0.020 +JR3 plan-4 H20 0.020 +JR3 plan-4 N4 0.020 +JR3 plan-5 C23 0.020 +JR3 plan-5 C24 0.020 +JR3 plan-5 N4 0.020 +JR3 plan-5 O4 0.020 +JR3 plan-6 C5 0.020 +JR3 plan-6 C6 0.020 +JR3 plan-6 N2 0.020 +JR3 plan-6 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JR3 ring-1 N1 YES +JR3 ring-1 C1 YES +JR3 ring-1 C2 YES +JR3 ring-1 C5 YES +JR3 ring-1 C3 YES +JR3 ring-1 C4 YES +JR3 ring-2 C13 YES +JR3 ring-2 C14 YES +JR3 ring-2 C15 YES +JR3 ring-2 C16 YES +JR3 ring-2 C17 YES +JR3 ring-3 C10 YES +JR3 ring-3 C11 YES +JR3 ring-3 C12 YES +JR3 ring-3 C9 YES +JR3 ring-3 C8 YES +JR3 ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JR3 acedrg 290 "dictionary generator" +JR3 acedrg_database 12 "data source" +JR3 rdkit 2019.09.1 "Chemoinformatics tool" +JR3 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JR3 servalcat 0.4.62 'optimization tool' diff --git a/j/JSC.cif b/j/JSC.cif new file mode 100644 index 0000000000..e87b24e1f8 --- /dev/null +++ b/j/JSC.cif @@ -0,0 +1,512 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JSC JSC . NON-POLYMER 54 31 . + +data_comp_JSC + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JSC RU RU RU RU 3.00 -7.209 12.998 -38.906 +JSC C11 C11 C CR15 0 -6.574 14.260 -37.260 +JSC C12 C12 C CR15 0 -5.524 14.141 -38.154 +JSC C13 C13 C CSP -2 -5.936 14.693 -39.373 +JSC C14 C14 C CR15 0 -7.249 15.148 -39.201 +JSC C15 C15 C CR15 0 -7.624 14.872 -37.899 +JSC C16 C16 C CR15 0 -6.747 10.902 -39.229 +JSC C17 C17 C CR15 0 -7.799 11.000 -38.300 +JSC C18 C18 C CR5 -1 -8.890 11.615 -38.923 +JSC C19 C19 C CR15 0 -8.520 11.896 -40.247 +JSC C20 C20 C CR15 0 -7.196 11.461 -40.441 +JSC C24 C24 C C 0 -10.174 11.870 -38.245 +JSC C25 C25 C CH2 0 -11.111 12.923 -38.798 +JSC C26 C26 C CH2 0 -12.376 13.177 -37.978 +JSC C27 C27 C C 0 -12.149 14.065 -36.773 +JSC O28 O28 O O 0 -10.458 11.223 -37.247 +JSC O29 O29 O O 0 -12.399 15.278 -36.848 +JSC N30 N30 N NH1 0 -11.609 13.489 -35.680 +JSC C31 C31 C CH1 0 -10.897 14.197 -34.619 +JSC C32 C32 C C 0 -9.381 14.072 -34.863 +JSC N33 N33 N N31 0 -12.741 14.008 -32.903 +JSC C34 C34 C CH1 0 -11.314 13.766 -33.190 +JSC O38 O38 O O 0 -8.906 12.934 -35.091 +JSC S49 S49 S S2 0 -10.384 14.698 -31.916 +JSC C50 C50 C CT 0 -11.894 15.342 -31.064 +JSC C51 C51 C CH1 0 -12.995 15.269 -32.186 +JSC C52 C52 C CH3 0 -11.580 16.772 -30.628 +JSC C53 C53 C CH3 0 -12.092 14.439 -29.843 +JSC C63 C63 C C 0 -14.446 15.322 -31.668 +JSC O64 O64 O O 0 -15.068 14.250 -31.479 +JSC O65 O65 O OC -1 -14.910 16.469 -31.472 +JSC O67 O67 O OC -1 -8.702 15.125 -34.813 +JSC H60 H60 H H 0 -6.601 13.980 -36.360 +JSC H61 H61 H H 0 -4.694 13.770 -38.001 +JSC H62 H62 H H 0 -7.752 15.555 -39.857 +JSC H63 H63 H H 0 -8.451 15.058 -37.488 +JSC H64 H64 H H 0 -5.897 10.533 -39.068 +JSC H65 H65 H H 0 -7.780 10.705 -37.405 +JSC H66 H66 H H 0 -9.064 12.309 -40.898 +JSC H67 H67 H H 0 -6.700 11.532 -41.238 +JSC H10 H10 H H 0 -11.377 12.656 -39.704 +JSC H11 H11 H H 0 -10.617 13.767 -38.878 +JSC H12 H12 H H 0 -12.743 12.318 -37.686 +JSC H13 H13 H H 0 -13.038 13.599 -38.561 +JSC H14 H14 H H 0 -11.619 12.613 -35.654 +JSC H15 H15 H H 0 -11.112 15.162 -34.686 +JSC H16 H16 H H 0 -13.144 13.306 -32.551 +JSC H18 H18 H H 0 -11.109 12.806 -33.067 +JSC H19 H19 H H 0 -12.869 16.014 -32.822 +JSC H20 H20 H H 0 -12.341 17.145 -30.147 +JSC H21 H21 H H 0 -11.395 17.322 -31.411 +JSC H22 H22 H H 0 -10.797 16.776 -30.047 +JSC H23 H23 H H 0 -11.279 14.431 -29.304 +JSC H24 H24 H H 0 -12.287 13.531 -30.137 +JSC H25 H25 H H 0 -12.834 14.768 -29.303 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JSC C11 C[5](C[5]C[5]H)2(H){1|H<1>} +JSC C12 C[5](C[5]C[5]H)(C[5]C[5])(H){2|H<1>} +JSC C13 C[5](C[5]C[5]H)2{2|H<1>} +JSC C14 C[5](C[5]C[5]H)(C[5]C[5])(H){2|H<1>} +JSC C15 C[5](C[5]C[5]H)2(H){1|H<1>} +JSC C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSC C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSC C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +JSC C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSC C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSC C24 C(C[5a]C[5a]2)(CCHH)(O) +JSC C25 C(CC[5a]O)(CCHH)(H)2 +JSC C26 C(CCHH)(CNO)(H)2 +JSC C27 C(CCHH)(NCH)(O) +JSC O28 O(CC[5a]C) +JSC O29 O(CCN) +JSC N30 N(CC[5]CH)(CCO)(H) +JSC C31 C(C[5]N[5]S[5]H)(COO)(NCH)(H) +JSC C32 C(CC[5]HN)(O)2 +JSC N33 N[5](C[5]C[5]CH)(C[5]S[5]CH)(H){2|C<4>} +JSC C34 C[5](N[5]C[5]H)(S[5]C[5])(CCHN)(H){1|C<3>,1|H<1>,2|C<4>} +JSC O38 O(CCO) +JSC S49 S[5](C[5]C[5]CC)(C[5]N[5]CH){1|C<3>,2|H<1>} +JSC C50 C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<4>,2|H<1>} +JSC C51 C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>} +JSC C52 C(C[5]C[5]S[5]C)(H)3 +JSC C53 C(C[5]C[5]S[5]C)(H)3 +JSC C63 C(C[5]C[5]N[5]H)(O)2 +JSC O64 O(CC[5]O) +JSC O65 O(CC[5]O) +JSC O67 O(CCO) +JSC H60 H(C[5]C[5]2) +JSC H61 H(C[5]C[5]2) +JSC H62 H(C[5]C[5]2) +JSC H63 H(C[5]C[5]2) +JSC H64 H(C[5a]C[5a]2) +JSC H65 H(C[5a]C[5a]2) +JSC H66 H(C[5a]C[5a]2) +JSC H67 H(C[5a]C[5a]2) +JSC H10 H(CCCH) +JSC H11 H(CCCH) +JSC H12 H(CCCH) +JSC H13 H(CCCH) +JSC H14 H(NCC) +JSC H15 H(CC[5]CN) +JSC H16 H(N[5]C[5]2) +JSC H18 H(C[5]N[5]S[5]C) +JSC H19 H(C[5]C[5]N[5]C) +JSC H20 H(CC[5]HH) +JSC H21 H(CC[5]HH) +JSC H22 H(CC[5]HH) +JSC H23 H(CC[5]HH) +JSC H24 H(CC[5]HH) +JSC H25 H(CC[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JSC RU C11 SING n 2.18 0.03 2.18 0.03 +JSC RU C12 SING n 2.18 0.03 2.18 0.03 +JSC RU C13 SING n 2.18 0.03 2.18 0.03 +JSC RU C14 SING n 2.18 0.03 2.18 0.03 +JSC RU C15 SING n 2.18 0.03 2.18 0.03 +JSC RU C16 SING n 2.18 0.03 2.18 0.03 +JSC RU C17 SING n 2.18 0.03 2.18 0.03 +JSC RU C18 SING n 2.18 0.03 2.18 0.03 +JSC RU C19 SING n 2.18 0.03 2.18 0.03 +JSC RU C20 SING n 2.18 0.03 2.18 0.03 +JSC C11 C12 DOUBLE n 1.376 0.0200 1.376 0.0200 +JSC C11 C15 SINGLE n 1.363 0.0200 1.363 0.0200 +JSC C12 C13 SINGLE n 1.395 0.0200 1.395 0.0200 +JSC C13 C14 SINGLE n 1.395 0.0200 1.395 0.0200 +JSC C14 C15 DOUBLE n 1.376 0.0200 1.376 0.0200 +JSC C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSC C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +JSC C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +JSC C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +JSC C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +JSC C19 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSC C24 C25 SINGLE n 1.508 0.0100 1.508 0.0100 +JSC C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +JSC C25 C26 SINGLE n 1.525 0.0100 1.525 0.0100 +JSC C26 C27 SINGLE n 1.511 0.0100 1.511 0.0100 +JSC C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +JSC C27 N30 SINGLE n 1.337 0.0112 1.337 0.0112 +JSC N30 C31 SINGLE n 1.455 0.0100 1.455 0.0100 +JSC C31 C32 SINGLE n 1.538 0.0100 1.538 0.0100 +JSC C31 C34 SINGLE n 1.542 0.0138 1.542 0.0138 +JSC C32 O38 DOUBLE n 1.252 0.0173 1.252 0.0173 +JSC C32 O67 SINGLE n 1.252 0.0173 1.252 0.0173 +JSC N33 C34 SINGLE n 1.467 0.0155 1.467 0.0155 +JSC N33 C51 SINGLE n 1.466 0.0100 1.466 0.0100 +JSC C34 S49 SINGLE n 1.830 0.0143 1.830 0.0143 +JSC S49 C50 SINGLE n 1.853 0.0132 1.853 0.0132 +JSC C50 C51 SINGLE n 1.550 0.0176 1.550 0.0176 +JSC C50 C52 SINGLE n 1.523 0.0100 1.523 0.0100 +JSC C50 C53 SINGLE n 1.523 0.0100 1.523 0.0100 +JSC C51 C63 SINGLE n 1.536 0.0100 1.536 0.0100 +JSC C63 O64 DOUBLE n 1.252 0.0117 1.252 0.0117 +JSC C63 O65 SINGLE n 1.252 0.0117 1.252 0.0117 +JSC C11 H60 SINGLE n 1.085 0.0150 0.943 0.0180 +JSC C12 H61 SINGLE n 1.085 0.0150 0.922 0.0200 +JSC C14 H62 SINGLE n 1.085 0.0150 0.922 0.0200 +JSC C15 H63 SINGLE n 1.085 0.0150 0.943 0.0180 +JSC C16 H64 SINGLE n 1.085 0.0150 0.941 0.0156 +JSC C17 H65 SINGLE n 1.085 0.0150 0.943 0.0157 +JSC C19 H66 SINGLE n 1.085 0.0150 0.943 0.0157 +JSC C20 H67 SINGLE n 1.085 0.0150 0.941 0.0156 +JSC C25 H10 SINGLE n 1.092 0.0100 0.981 0.0125 +JSC C25 H11 SINGLE n 1.092 0.0100 0.981 0.0125 +JSC C26 H12 SINGLE n 1.092 0.0100 0.978 0.0151 +JSC C26 H13 SINGLE n 1.092 0.0100 0.978 0.0151 +JSC N30 H14 SINGLE n 1.013 0.0120 0.872 0.0200 +JSC C31 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +JSC N33 H16 SINGLE n 1.018 0.0520 0.879 0.0200 +JSC C34 H18 SINGLE n 1.092 0.0100 0.989 0.0144 +JSC C51 H19 SINGLE n 1.092 0.0100 0.987 0.0114 +JSC C52 H20 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C52 H21 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C52 H22 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C53 H23 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C53 H24 SINGLE n 1.092 0.0100 0.974 0.0132 +JSC C53 H25 SINGLE n 1.092 0.0100 0.974 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JSC C12 C11 C15 108.235 2.94 +JSC C12 C11 H60 127.923 3.00 +JSC C15 C11 H60 123.842 3.00 +JSC C11 C12 C13 107.869 3.00 +JSC C11 C12 H61 127.569 3.00 +JSC C13 C12 H61 124.562 3.00 +JSC C12 C13 C14 107.793 3.00 +JSC C13 C14 C15 107.869 3.00 +JSC C13 C14 H62 124.562 3.00 +JSC C15 C14 H62 127.569 3.00 +JSC C11 C15 C14 108.235 2.94 +JSC C11 C15 H63 123.842 3.00 +JSC C14 C15 H63 127.923 3.00 +JSC C17 C16 C20 108.006 1.50 +JSC C17 C16 H64 125.997 2.30 +JSC C20 C16 H64 125.997 2.30 +JSC C16 C17 C18 108.153 1.50 +JSC C16 C17 H65 126.343 2.30 +JSC C18 C17 H65 125.505 3.00 +JSC C17 C18 C19 107.682 2.33 +JSC C17 C18 C24 126.159 3.00 +JSC C19 C18 C24 126.159 3.00 +JSC C18 C19 C20 108.153 1.50 +JSC C18 C19 H66 125.505 3.00 +JSC C20 C19 H66 126.343 2.30 +JSC C16 C20 C19 108.006 1.50 +JSC C16 C20 H67 125.997 2.30 +JSC C19 C20 H67 125.997 2.30 +JSC C18 C24 C25 119.198 3.00 +JSC C18 C24 O28 120.486 1.50 +JSC C25 C24 O28 120.316 3.00 +JSC C24 C25 C26 113.239 1.50 +JSC C24 C25 H10 108.902 1.50 +JSC C24 C25 H11 108.902 1.50 +JSC C26 C25 H10 108.912 1.50 +JSC C26 C25 H11 108.912 1.50 +JSC H10 C25 H11 107.610 1.50 +JSC C25 C26 C27 112.594 3.00 +JSC C25 C26 H12 108.258 1.50 +JSC C25 C26 H13 108.258 1.50 +JSC C27 C26 H12 108.933 1.50 +JSC C27 C26 H13 108.933 1.50 +JSC H12 C26 H13 107.827 1.56 +JSC C26 C27 O29 121.487 1.50 +JSC C26 C27 N30 115.965 2.17 +JSC O29 C27 N30 122.549 1.64 +JSC C27 N30 C31 121.759 2.99 +JSC C27 N30 H14 118.771 3.00 +JSC C31 N30 H14 119.471 1.50 +JSC N30 C31 C32 111.403 3.00 +JSC N30 C31 C34 111.439 3.00 +JSC N30 C31 H15 108.195 1.50 +JSC C32 C31 C34 112.827 3.00 +JSC C32 C31 H15 107.983 3.00 +JSC C34 C31 H15 108.547 2.85 +JSC C31 C32 O38 117.328 3.00 +JSC C31 C32 O67 117.328 3.00 +JSC O38 C32 O67 125.345 3.00 +JSC C34 N33 C51 108.354 3.00 +JSC C34 N33 H16 114.363 3.00 +JSC C51 N33 H16 114.056 3.00 +JSC C31 C34 N33 111.860 3.00 +JSC C31 C34 S49 111.664 3.00 +JSC C31 C34 H18 109.960 1.50 +JSC N33 C34 S49 106.148 2.71 +JSC N33 C34 H18 110.462 1.67 +JSC S49 C34 H18 110.291 3.00 +JSC C34 S49 C50 92.263 3.00 +JSC S49 C50 C51 106.697 3.00 +JSC S49 C50 C52 110.358 2.57 +JSC S49 C50 C53 110.358 2.57 +JSC C51 C50 C52 113.530 3.00 +JSC C51 C50 C53 113.530 3.00 +JSC C52 C50 C53 110.552 1.50 +JSC N33 C51 C50 103.539 3.00 +JSC N33 C51 C63 110.513 1.50 +JSC N33 C51 H19 109.310 1.50 +JSC C50 C51 C63 112.316 3.00 +JSC C50 C51 H19 110.537 1.75 +JSC C63 C51 H19 109.588 1.50 +JSC C50 C52 H20 109.486 1.50 +JSC C50 C52 H21 109.486 1.50 +JSC C50 C52 H22 109.486 1.50 +JSC H20 C52 H21 109.345 1.79 +JSC H20 C52 H22 109.345 1.79 +JSC H21 C52 H22 109.345 1.79 +JSC C50 C53 H23 109.486 1.50 +JSC C50 C53 H24 109.486 1.50 +JSC C50 C53 H25 109.486 1.50 +JSC H23 C53 H24 109.345 1.79 +JSC H23 C53 H25 109.345 1.79 +JSC H24 C53 H25 109.345 1.79 +JSC C51 C63 O64 117.202 3.00 +JSC C51 C63 O65 117.202 3.00 +JSC O64 C63 O65 125.597 1.52 +JSC C18 RU C19 38.456 3.598 +JSC C18 RU C11 126.204 5.731 +JSC C18 RU C12 159.585 6.968 +JSC C18 RU C13 159.585 6.968 +JSC C18 RU C15 112.144 3.895 +JSC C18 RU C16 64.366 3.069 +JSC C18 RU C17 38.456 3.598 +JSC C18 RU C20 64.366 3.069 +JSC C18 RU C14 126.204 5.731 +JSC C19 RU C11 159.585 6.968 +JSC C19 RU C12 159.585 6.968 +JSC C19 RU C13 126.204 5.731 +JSC C19 RU C15 126.204 5.731 +JSC C19 RU C16 64.366 3.069 +JSC C19 RU C17 64.366 3.069 +JSC C19 RU C20 38.456 3.598 +JSC C19 RU C14 112.144 3.895 +JSC C11 RU C12 38.456 3.598 +JSC C11 RU C13 64.366 3.069 +JSC C11 RU C15 38.456 3.598 +JSC C11 RU C16 126.204 5.731 +JSC C11 RU C17 112.144 3.895 +JSC C11 RU C20 159.585 6.968 +JSC C11 RU C14 64.366 3.069 +JSC C12 RU C13 38.456 3.598 +JSC C12 RU C15 64.366 3.069 +JSC C12 RU C16 112.144 3.895 +JSC C12 RU C17 126.204 5.731 +JSC C12 RU C20 126.204 5.731 +JSC C12 RU C14 64.366 3.069 +JSC C13 RU C15 64.366 3.069 +JSC C13 RU C16 126.204 5.731 +JSC C13 RU C17 159.585 6.968 +JSC C13 RU C20 112.144 3.895 +JSC C13 RU C14 38.456 3.598 +JSC C15 RU C16 159.585 6.968 +JSC C15 RU C17 126.204 5.731 +JSC C15 RU C20 159.585 6.968 +JSC C15 RU C14 38.456 3.598 +JSC C16 RU C17 38.456 3.598 +JSC C16 RU C20 38.456 3.598 +JSC C16 RU C14 159.585 6.968 +JSC C17 RU C20 64.366 3.069 +JSC C17 RU C14 159.585 6.968 +JSC C20 RU C14 126.204 5.731 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JSC sp2_sp2_1 C15 C11 C12 C13 0.000 5.0 1 +JSC sp2_sp2_4 H60 C11 C12 H61 0.000 5.0 1 +JSC sp2_sp2_25 C12 C11 C15 C14 0.000 5.0 1 +JSC sp2_sp2_28 H60 C11 C15 H63 0.000 5.0 1 +JSC sp2_sp3_5 O28 C24 C25 C26 -60.000 20.0 6 +JSC sp3_sp3_22 C24 C25 C26 C27 180.000 10.0 3 +JSC sp2_sp3_8 O29 C27 C26 C25 120.000 20.0 6 +JSC sp2_sp2_37 C26 C27 N30 C31 180.000 5.0 2 +JSC sp2_sp2_40 O29 C27 N30 H14 180.000 5.0 2 +JSC sp2_sp3_13 C27 N30 C31 C32 0.000 20.0 6 +JSC sp2_sp3_19 O38 C32 C31 N30 0.000 20.0 6 +JSC sp3_sp3_31 N30 C31 C34 N33 180.000 10.0 3 +JSC sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSC sp3_sp3_42 C63 C51 N33 C34 60.000 10.0 3 +JSC other_tor_1 C14 C13 C12 C11 0.000 20.0 1 +JSC sp3_sp3_8 C31 C34 S49 C50 180.000 10.0 3 +JSC sp3_sp3_12 C52 C50 S49 C34 180.000 10.0 3 +JSC sp3_sp3_17 C52 C50 C51 C63 -60.000 10.0 3 +JSC sp3_sp3_52 C53 C50 C52 H20 -60.000 10.0 3 +JSC sp3_sp3_61 C52 C50 C53 H23 -60.000 10.0 3 +JSC sp2_sp3_25 O64 C63 C51 N33 0.000 20.0 6 +JSC other_tor_3 C12 C13 C14 C15 0.000 20.0 1 +JSC sp2_sp2_5 C13 C14 C15 C11 0.000 5.0 1 +JSC sp2_sp2_8 H62 C14 C15 H63 0.000 5.0 1 +JSC const_sp2_sp2_9 C20 C16 C17 C18 0.000 0.0 1 +JSC const_12 H64 C16 C17 H65 0.000 0.0 1 +JSC const_29 C17 C16 C20 C19 0.000 0.0 1 +JSC const_32 H64 C16 C20 H67 0.000 0.0 1 +JSC const_13 C16 C17 C18 C19 0.000 0.0 1 +JSC const_16 H65 C17 C18 C24 0.000 0.0 1 +JSC sp2_sp2_33 C17 C18 C24 C25 180.000 5.0 2 +JSC sp2_sp2_36 C19 C18 C24 O28 180.000 5.0 2 +JSC const_17 C17 C18 C19 C20 0.000 0.0 1 +JSC const_20 C24 C18 C19 H66 0.000 0.0 1 +JSC const_21 C18 C19 C20 C16 0.000 0.0 1 +JSC const_24 H66 C19 C20 H67 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JSC chir_1 C31 N30 C34 C32 negative +JSC chir_2 C34 S49 N33 C31 negative +JSC chir_3 C51 N33 C50 C63 positive +JSC chir_4 C50 S49 C51 C52 both +JSC chir_5 N33 C34 C51 H16 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JSC plan-1 C16 0.020 +JSC plan-1 C17 0.020 +JSC plan-1 C18 0.020 +JSC plan-1 C19 0.020 +JSC plan-1 C20 0.020 +JSC plan-1 C24 0.020 +JSC plan-1 H64 0.020 +JSC plan-1 H65 0.020 +JSC plan-1 H66 0.020 +JSC plan-1 H67 0.020 +JSC plan-2 C11 0.020 +JSC plan-2 C12 0.020 +JSC plan-2 C15 0.020 +JSC plan-2 H60 0.020 +JSC plan-3 C11 0.020 +JSC plan-3 C12 0.020 +JSC plan-3 C13 0.020 +JSC plan-3 H61 0.020 +JSC plan-4 C13 0.020 +JSC plan-4 C14 0.020 +JSC plan-4 C15 0.020 +JSC plan-4 H62 0.020 +JSC plan-5 C11 0.020 +JSC plan-5 C14 0.020 +JSC plan-5 C15 0.020 +JSC plan-5 H63 0.020 +JSC plan-6 C18 0.020 +JSC plan-6 C24 0.020 +JSC plan-6 C25 0.020 +JSC plan-6 O28 0.020 +JSC plan-7 C26 0.020 +JSC plan-7 C27 0.020 +JSC plan-7 N30 0.020 +JSC plan-7 O29 0.020 +JSC plan-8 C27 0.020 +JSC plan-8 C31 0.020 +JSC plan-8 H14 0.020 +JSC plan-8 N30 0.020 +JSC plan-9 C31 0.020 +JSC plan-9 C32 0.020 +JSC plan-9 O38 0.020 +JSC plan-9 O67 0.020 +JSC plan-10 C51 0.020 +JSC plan-10 C63 0.020 +JSC plan-10 O64 0.020 +JSC plan-10 O65 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JSC ring-1 C11 NO +JSC ring-1 C12 NO +JSC ring-1 C13 NO +JSC ring-1 C14 NO +JSC ring-1 C15 NO +JSC ring-2 N33 NO +JSC ring-2 C34 NO +JSC ring-2 S49 NO +JSC ring-2 C50 NO +JSC ring-2 C51 NO +JSC ring-3 C16 YES +JSC ring-3 C17 YES +JSC ring-3 C18 YES +JSC ring-3 C19 YES +JSC ring-3 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JSC acedrg 289 "dictionary generator" +JSC acedrg_database 12 "data source" +JSC rdkit 2019.09.1 "Chemoinformatics tool" +JSC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JSC servalcat 0.4.62 'optimization tool' diff --git a/j/JSD.cif b/j/JSD.cif new file mode 100644 index 0000000000..3a4b8c065a --- /dev/null +++ b/j/JSD.cif @@ -0,0 +1,498 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JSD JSD . NON-POLYMER 53 28 . + +data_comp_JSD + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JSD RU RU RU RU 2.00 12.490 5.048 -10.814 +JSD C11 C11 C CR15 0 14.398 4.628 -11.769 +JSD C12 C12 C CR15 -1 14.597 4.737 -10.373 +JSD C13 C13 C CR15 0 13.841 3.722 -9.743 +JSD C14 C14 C CR15 0 13.174 2.985 -10.749 +JSD C15 C15 C CR15 0 13.519 3.545 -12.001 +JSD C16 C16 C CR15 0 11.559 6.877 -11.533 +JSD C17 C17 C CR15 0 10.679 5.802 -11.754 +JSD C18 C18 C CR5 -1 10.345 5.242 -10.515 +JSD C19 C19 C CR15 0 11.009 5.971 -9.524 +JSD C20 C20 C CR15 0 11.764 6.983 -10.143 +JSD C24 C24 C C 0 9.452 4.103 -10.239 +JSD C25 C25 C CH2 0 9.114 3.061 -11.279 +JSD C26 C26 C CH2 0 7.764 3.295 -11.950 +JSD C27 C27 C C 0 7.517 2.461 -13.191 +JSD O28 O28 O O 0 8.954 3.971 -9.132 +JSD O29 O29 O O 0 8.142 2.703 -14.235 +JSD N30 N30 N NH1 0 6.566 1.489 -13.123 +JSD C31 C31 C CH2 0 6.077 0.746 -14.283 +JSD N33 N33 N N31 0 3.660 0.521 -13.688 +JSD C34 C34 C CH1 0 4.901 -0.192 -14.044 +JSD S49 S49 S S2 0 5.226 -1.378 -12.686 +JSD C50 C50 C CT 0 3.545 -1.160 -11.939 +JSD C51 C51 C CH1 0 3.255 0.350 -12.283 +JSD C52 C52 C CH3 0 2.607 -2.216 -12.530 +JSD C53 C53 C CH3 0 3.727 -1.388 -10.437 +JSD C63 C63 C C 0 1.790 0.783 -12.078 +JSD O64 O64 O O 0 0.995 0.721 -13.044 +JSD O65 O65 O OC -1 1.497 1.181 -10.927 +JSD H31 H31 H H 0 14.783 5.178 -12.427 +JSD H32 H32 H H 0 15.138 5.374 -9.940 +JSD H33 H33 H H 0 13.790 3.565 -8.817 +JSD H34 H34 H H 0 12.602 2.252 -10.610 +JSD H35 H35 H H 0 13.216 3.249 -12.841 +JSD H46 H46 H H 0 11.941 7.427 -12.194 +JSD H47 H47 H H 0 10.369 5.506 -12.594 +JSD H49 H49 H H 0 10.957 5.803 -8.597 +JSD H50 H50 H H 0 12.308 7.615 -9.709 +JSD H10 H10 H H 0 9.108 2.177 -10.853 +JSD H11 H11 H H 0 9.815 3.054 -11.965 +JSD H12 H12 H H 0 7.706 4.241 -12.193 +JSD H13 H13 H H 0 7.062 3.116 -11.293 +JSD H14 H14 H H 0 6.208 1.307 -12.348 +JSD H15 H15 H H 0 6.823 0.220 -14.651 +JSD H16 H16 H H 0 5.820 1.393 -14.978 +JSD H17 H17 H H 0 3.009 0.379 -14.268 +JSD H19 H19 H H 0 4.752 -0.725 -14.863 +JSD H20 H20 H H 0 3.829 0.932 -11.727 +JSD H21 H21 H H 0 2.982 -3.106 -12.392 +JSD H22 H22 H H 0 2.500 -2.061 -13.485 +JSD H23 H23 H H 0 1.734 -2.162 -12.098 +JSD H24 H24 H H 0 2.877 -1.260 -9.978 +JSD H25 H25 H H 0 4.381 -0.757 -10.085 +JSD H26 H26 H H 0 4.047 -2.295 -10.276 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JSD C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSD C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSD C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSD C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +JSD C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSD C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSD C24 C(C[5a]C[5a]2)(CCHH)(O) +JSD C25 C(CC[5a]O)(CCHH)(H)2 +JSD C26 C(CCHH)(CNO)(H)2 +JSD C27 C(CCHH)(NCH)(O) +JSD O28 O(CC[5a]C) +JSD O29 O(CCN) +JSD N30 N(CC[5]HH)(CCO)(H) +JSD C31 C(C[5]N[5]S[5]H)(NCH)(H)2 +JSD N33 N[5](C[5]C[5]CH)(C[5]S[5]CH)(H){2|C<4>} +JSD C34 C[5](N[5]C[5]H)(S[5]C[5])(CHHN)(H){1|C<3>,1|H<1>,2|C<4>} +JSD S49 S[5](C[5]C[5]CC)(C[5]N[5]CH){1|C<3>,2|H<1>} +JSD C50 C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<4>,2|H<1>} +JSD C51 C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>} +JSD C52 C(C[5]C[5]S[5]C)(H)3 +JSD C53 C(C[5]C[5]S[5]C)(H)3 +JSD C63 C(C[5]C[5]N[5]H)(O)2 +JSD O64 O(CC[5]O) +JSD O65 O(CC[5]O) +JSD H31 H(C[5a]C[5a]2) +JSD H32 H(C[5a]C[5a]2) +JSD H33 H(C[5a]C[5a]2) +JSD H34 H(C[5a]C[5a]2) +JSD H35 H(C[5a]C[5a]2) +JSD H46 H(C[5a]C[5a]2) +JSD H47 H(C[5a]C[5a]2) +JSD H49 H(C[5a]C[5a]2) +JSD H50 H(C[5a]C[5a]2) +JSD H10 H(CCCH) +JSD H11 H(CCCH) +JSD H12 H(CCCH) +JSD H13 H(CCCH) +JSD H14 H(NCC) +JSD H15 H(CC[5]HN) +JSD H16 H(CC[5]HN) +JSD H17 H(N[5]C[5]2) +JSD H19 H(C[5]N[5]S[5]C) +JSD H20 H(C[5]C[5]N[5]C) +JSD H21 H(CC[5]HH) +JSD H22 H(CC[5]HH) +JSD H23 H(CC[5]HH) +JSD H24 H(CC[5]HH) +JSD H25 H(CC[5]HH) +JSD H26 H(CC[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JSD RU C11 SING n 2.18 0.03 2.18 0.03 +JSD RU C12 SING n 2.18 0.03 2.18 0.03 +JSD RU C13 SING n 2.18 0.03 2.18 0.03 +JSD RU C14 SING n 2.18 0.03 2.18 0.03 +JSD RU C15 SING n 2.18 0.03 2.18 0.03 +JSD RU C16 SING n 2.18 0.03 2.18 0.03 +JSD RU C17 SING n 2.18 0.03 2.18 0.03 +JSD RU C18 SING n 2.18 0.03 2.18 0.03 +JSD RU C19 SING n 2.18 0.03 2.18 0.03 +JSD RU C20 SING n 2.18 0.03 2.18 0.03 +JSD C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +JSD C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +JSD C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +JSD C13 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +JSD C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +JSD C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSD C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +JSD C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +JSD C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +JSD C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +JSD C19 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSD C24 C25 SINGLE n 1.508 0.0100 1.508 0.0100 +JSD C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +JSD C25 C26 SINGLE n 1.525 0.0100 1.525 0.0100 +JSD C26 C27 SINGLE n 1.511 0.0100 1.511 0.0100 +JSD C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +JSD C27 N30 SINGLE n 1.345 0.0144 1.345 0.0144 +JSD N30 C31 SINGLE n 1.456 0.0100 1.456 0.0100 +JSD C31 C34 SINGLE n 1.518 0.0114 1.518 0.0114 +JSD N33 C34 SINGLE n 1.467 0.0155 1.467 0.0155 +JSD N33 C51 SINGLE n 1.466 0.0100 1.466 0.0100 +JSD C34 S49 SINGLE n 1.830 0.0143 1.830 0.0143 +JSD S49 C50 SINGLE n 1.853 0.0132 1.853 0.0132 +JSD C50 C51 SINGLE n 1.550 0.0176 1.550 0.0176 +JSD C50 C52 SINGLE n 1.523 0.0100 1.523 0.0100 +JSD C50 C53 SINGLE n 1.523 0.0100 1.523 0.0100 +JSD C51 C63 SINGLE n 1.536 0.0100 1.536 0.0100 +JSD C63 O64 DOUBLE n 1.252 0.0117 1.252 0.0117 +JSD C63 O65 SINGLE n 1.252 0.0117 1.252 0.0117 +JSD C11 H31 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C12 H32 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C13 H33 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C14 H34 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C15 H35 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C16 H46 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C17 H47 SINGLE n 1.085 0.0150 0.943 0.0157 +JSD C19 H49 SINGLE n 1.085 0.0150 0.943 0.0157 +JSD C20 H50 SINGLE n 1.085 0.0150 0.941 0.0156 +JSD C25 H10 SINGLE n 1.092 0.0100 0.981 0.0125 +JSD C25 H11 SINGLE n 1.092 0.0100 0.981 0.0125 +JSD C26 H12 SINGLE n 1.092 0.0100 0.978 0.0151 +JSD C26 H13 SINGLE n 1.092 0.0100 0.978 0.0151 +JSD N30 H14 SINGLE n 1.013 0.0120 0.870 0.0200 +JSD C31 H15 SINGLE n 1.092 0.0100 0.984 0.0100 +JSD C31 H16 SINGLE n 1.092 0.0100 0.984 0.0100 +JSD N33 H17 SINGLE n 1.018 0.0520 0.879 0.0200 +JSD C34 H19 SINGLE n 1.092 0.0100 0.989 0.0144 +JSD C51 H20 SINGLE n 1.092 0.0100 0.987 0.0114 +JSD C52 H21 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C52 H22 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C52 H23 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C53 H24 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C53 H25 SINGLE n 1.092 0.0100 0.974 0.0132 +JSD C53 H26 SINGLE n 1.092 0.0100 0.974 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JSD C12 C11 C15 108.000 1.50 +JSD C12 C11 H31 126.000 2.30 +JSD C15 C11 H31 126.000 2.30 +JSD C11 C12 C13 108.000 1.50 +JSD C11 C12 H32 126.000 2.30 +JSD C13 C12 H32 126.000 2.30 +JSD C12 C13 C14 108.000 1.50 +JSD C12 C13 H33 126.000 2.30 +JSD C14 C13 H33 126.000 2.30 +JSD C13 C14 C15 108.000 1.50 +JSD C13 C14 H34 126.000 2.30 +JSD C15 C14 H34 126.000 2.30 +JSD C11 C15 C14 108.000 1.50 +JSD C11 C15 H35 126.000 2.30 +JSD C14 C15 H35 126.000 2.30 +JSD C17 C16 C20 108.006 1.50 +JSD C17 C16 H46 125.997 2.30 +JSD C20 C16 H46 125.997 2.30 +JSD C16 C17 C18 108.153 1.50 +JSD C16 C17 H47 126.343 2.30 +JSD C18 C17 H47 125.505 3.00 +JSD C17 C18 C19 107.682 2.33 +JSD C17 C18 C24 126.159 3.00 +JSD C19 C18 C24 126.159 3.00 +JSD C18 C19 C20 108.153 1.50 +JSD C18 C19 H49 125.505 3.00 +JSD C20 C19 H49 126.343 2.30 +JSD C16 C20 C19 108.006 1.50 +JSD C16 C20 H50 125.997 2.30 +JSD C19 C20 H50 125.997 2.30 +JSD C18 C24 C25 119.198 3.00 +JSD C18 C24 O28 120.486 1.50 +JSD C25 C24 O28 120.316 3.00 +JSD C24 C25 C26 113.239 1.50 +JSD C24 C25 H10 108.902 1.50 +JSD C24 C25 H11 108.902 1.50 +JSD C26 C25 H10 108.912 1.50 +JSD C26 C25 H11 108.912 1.50 +JSD H10 C25 H11 107.610 1.50 +JSD C25 C26 C27 112.594 3.00 +JSD C25 C26 H12 108.258 1.50 +JSD C25 C26 H13 108.258 1.50 +JSD C27 C26 H12 108.933 1.50 +JSD C27 C26 H13 108.933 1.50 +JSD H12 C26 H13 107.827 1.56 +JSD C26 C27 O29 121.553 1.50 +JSD C26 C27 N30 116.031 2.17 +JSD O29 C27 N30 122.417 1.50 +JSD C27 N30 C31 123.208 3.00 +JSD C27 N30 H14 118.400 1.50 +JSD C31 N30 H14 118.391 3.00 +JSD N30 C31 C34 111.439 3.00 +JSD N30 C31 H15 109.080 1.50 +JSD N30 C31 H16 109.080 1.50 +JSD C34 C31 H15 109.091 1.50 +JSD C34 C31 H16 109.091 1.50 +JSD H15 C31 H16 108.001 2.24 +JSD C34 N33 C51 108.354 3.00 +JSD C34 N33 H17 114.363 3.00 +JSD C51 N33 H17 114.056 3.00 +JSD C31 C34 N33 111.860 3.00 +JSD C31 C34 S49 111.664 3.00 +JSD C31 C34 H19 109.501 1.50 +JSD N33 C34 S49 106.148 2.71 +JSD N33 C34 H19 110.462 1.67 +JSD S49 C34 H19 110.291 3.00 +JSD C34 S49 C50 92.263 3.00 +JSD S49 C50 C51 106.697 3.00 +JSD S49 C50 C52 110.358 2.57 +JSD S49 C50 C53 110.358 2.57 +JSD C51 C50 C52 113.530 3.00 +JSD C51 C50 C53 113.530 3.00 +JSD C52 C50 C53 110.552 1.50 +JSD N33 C51 C50 103.539 3.00 +JSD N33 C51 C63 110.513 1.50 +JSD N33 C51 H20 109.310 1.50 +JSD C50 C51 C63 112.316 3.00 +JSD C50 C51 H20 110.537 1.75 +JSD C63 C51 H20 109.588 1.50 +JSD C50 C52 H21 109.486 1.50 +JSD C50 C52 H22 109.486 1.50 +JSD C50 C52 H23 109.486 1.50 +JSD H21 C52 H22 109.345 1.79 +JSD H21 C52 H23 109.345 1.79 +JSD H22 C52 H23 109.345 1.79 +JSD C50 C53 H24 109.486 1.50 +JSD C50 C53 H25 109.486 1.50 +JSD C50 C53 H26 109.486 1.50 +JSD H24 C53 H25 109.345 1.79 +JSD H24 C53 H26 109.345 1.79 +JSD H25 C53 H26 109.345 1.79 +JSD C51 C63 O64 117.202 3.00 +JSD C51 C63 O65 117.202 3.00 +JSD O64 C63 O65 125.597 1.52 +JSD C14 RU C15 38.456 3.598 +JSD C14 RU C11 64.366 3.069 +JSD C14 RU C12 64.366 3.069 +JSD C14 RU C16 159.585 6.968 +JSD C14 RU C17 126.204 5.731 +JSD C14 RU C18 112.144 3.895 +JSD C14 RU C13 38.456 3.598 +JSD C14 RU C19 126.204 5.731 +JSD C14 RU C20 159.585 6.968 +JSD C15 RU C11 38.456 3.598 +JSD C15 RU C12 64.366 3.069 +JSD C15 RU C16 126.204 5.731 +JSD C15 RU C17 112.144 3.895 +JSD C15 RU C18 126.204 5.731 +JSD C15 RU C13 64.366 3.069 +JSD C15 RU C19 159.585 6.968 +JSD C15 RU C20 159.585 6.968 +JSD C11 RU C12 38.456 3.598 +JSD C11 RU C16 112.144 3.895 +JSD C11 RU C17 126.204 5.731 +JSD C11 RU C18 159.585 6.968 +JSD C11 RU C13 64.366 3.069 +JSD C11 RU C19 159.585 6.968 +JSD C11 RU C20 126.204 5.731 +JSD C12 RU C16 126.204 5.731 +JSD C12 RU C17 159.585 6.968 +JSD C12 RU C18 159.585 6.968 +JSD C12 RU C13 38.456 3.598 +JSD C12 RU C19 126.204 5.731 +JSD C12 RU C20 112.144 3.895 +JSD C16 RU C17 38.456 3.598 +JSD C16 RU C18 64.366 3.069 +JSD C16 RU C13 159.585 6.968 +JSD C16 RU C19 64.366 3.069 +JSD C16 RU C20 38.456 3.598 +JSD C17 RU C18 38.456 3.598 +JSD C17 RU C13 159.585 6.968 +JSD C17 RU C19 64.366 3.069 +JSD C17 RU C20 64.366 3.069 +JSD C18 RU C13 126.204 5.731 +JSD C18 RU C19 38.456 3.598 +JSD C18 RU C20 64.366 3.069 +JSD C13 RU C19 112.144 3.895 +JSD C13 RU C20 126.204 5.731 +JSD C19 RU C20 38.456 3.598 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JSD const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 +JSD const_sp2_sp2_4 H31 C11 C12 H32 0.000 0.0 1 +JSD const_33 C12 C11 C15 C14 0.000 0.0 1 +JSD const_36 H31 C11 C15 H35 0.000 0.0 1 +JSD sp2_sp3_5 O28 C24 C25 C26 -60.000 20.0 6 +JSD sp3_sp3_22 C24 C25 C26 C27 180.000 10.0 3 +JSD sp2_sp3_8 O29 C27 C26 C25 120.000 20.0 6 +JSD sp2_sp2_45 C26 C27 N30 C31 180.000 5.0 2 +JSD sp2_sp2_48 O29 C27 N30 H14 180.000 5.0 2 +JSD sp2_sp3_14 C27 N30 C31 C34 120.000 20.0 6 +JSD sp3_sp3_31 N30 C31 C34 N33 180.000 10.0 3 +JSD sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSD sp3_sp3_42 C63 C51 N33 C34 60.000 10.0 3 +JSD sp3_sp3_8 C31 C34 S49 C50 180.000 10.0 3 +JSD const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +JSD const_sp2_sp2_8 H32 C12 C13 H33 0.000 0.0 1 +JSD sp3_sp3_12 C52 C50 S49 C34 180.000 10.0 3 +JSD sp3_sp3_17 C52 C50 C51 C63 -60.000 10.0 3 +JSD sp3_sp3_52 C53 C50 C52 H21 -60.000 10.0 3 +JSD sp3_sp3_61 C52 C50 C53 H24 -60.000 10.0 3 +JSD sp2_sp3_19 O64 C63 C51 N33 0.000 20.0 6 +JSD const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +JSD const_12 H33 C13 C14 H34 0.000 0.0 1 +JSD const_13 C13 C14 C15 C11 0.000 0.0 1 +JSD const_16 H34 C14 C15 H35 0.000 0.0 1 +JSD const_17 C20 C16 C17 C18 0.000 0.0 1 +JSD const_20 H46 C16 C17 H47 0.000 0.0 1 +JSD const_37 C17 C16 C20 C19 0.000 0.0 1 +JSD const_40 H46 C16 C20 H50 0.000 0.0 1 +JSD const_21 C16 C17 C18 C19 0.000 0.0 1 +JSD const_24 H47 C17 C18 C24 0.000 0.0 1 +JSD sp2_sp2_41 C17 C18 C24 C25 180.000 5.0 2 +JSD sp2_sp2_44 C19 C18 C24 O28 180.000 5.0 2 +JSD const_25 C17 C18 C19 C20 0.000 0.0 1 +JSD const_28 C24 C18 C19 H49 0.000 0.0 1 +JSD const_29 C18 C19 C20 C16 0.000 0.0 1 +JSD const_32 H49 C19 C20 H50 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JSD chir_1 C34 S49 N33 C31 negative +JSD chir_2 C51 N33 C50 C63 positive +JSD chir_3 C50 S49 C51 C52 both +JSD chir_4 N33 C34 C51 H17 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JSD plan-1 C11 0.020 +JSD plan-1 C12 0.020 +JSD plan-1 C13 0.020 +JSD plan-1 C14 0.020 +JSD plan-1 C15 0.020 +JSD plan-1 H31 0.020 +JSD plan-1 H32 0.020 +JSD plan-1 H33 0.020 +JSD plan-1 H34 0.020 +JSD plan-1 H35 0.020 +JSD plan-2 C16 0.020 +JSD plan-2 C17 0.020 +JSD plan-2 C18 0.020 +JSD plan-2 C19 0.020 +JSD plan-2 C20 0.020 +JSD plan-2 C24 0.020 +JSD plan-2 H46 0.020 +JSD plan-2 H47 0.020 +JSD plan-2 H49 0.020 +JSD plan-2 H50 0.020 +JSD plan-3 C18 0.020 +JSD plan-3 C24 0.020 +JSD plan-3 C25 0.020 +JSD plan-3 O28 0.020 +JSD plan-4 C26 0.020 +JSD plan-4 C27 0.020 +JSD plan-4 N30 0.020 +JSD plan-4 O29 0.020 +JSD plan-5 C27 0.020 +JSD plan-5 C31 0.020 +JSD plan-5 H14 0.020 +JSD plan-5 N30 0.020 +JSD plan-6 C51 0.020 +JSD plan-6 C63 0.020 +JSD plan-6 O64 0.020 +JSD plan-6 O65 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JSD ring-1 C11 YES +JSD ring-1 C12 YES +JSD ring-1 C13 YES +JSD ring-1 C14 YES +JSD ring-1 C15 YES +JSD ring-2 N33 NO +JSD ring-2 C34 NO +JSD ring-2 S49 NO +JSD ring-2 C50 NO +JSD ring-2 C51 NO +JSD ring-3 C16 YES +JSD ring-3 C17 YES +JSD ring-3 C18 YES +JSD ring-3 C19 YES +JSD ring-3 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JSD acedrg 289 "dictionary generator" +JSD acedrg_database 12 "data source" +JSD rdkit 2019.09.1 "Chemoinformatics tool" +JSD servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JSD servalcat 0.4.62 'optimization tool' diff --git a/j/JSE.cif b/j/JSE.cif new file mode 100644 index 0000000000..813eb62e23 --- /dev/null +++ b/j/JSE.cif @@ -0,0 +1,513 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JSE JSE . NON-POLYMER 55 31 . + +data_comp_JSE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JSE RU RU RU RU 2.00 -20.468 14.781 -26.048 +JSE C11 C11 C CR15 0 -20.589 13.324 -27.658 +JSE C12 C12 C CR15 -1 -21.880 13.847 -27.414 +JSE C13 C13 C CR15 0 -21.844 15.237 -27.670 +JSE C14 C14 C CR15 0 -20.531 15.573 -28.073 +JSE C15 C15 C CR15 0 -19.755 14.391 -28.066 +JSE C16 C16 C CR15 0 -19.697 13.950 -24.190 +JSE C17 C17 C CR15 0 -18.866 15.010 -24.594 +JSE C18 C18 C CR5 -1 -19.628 16.184 -24.620 +JSE C19 C19 C CR15 0 -20.928 15.859 -24.225 +JSE C20 C20 C CR15 0 -20.982 14.479 -23.958 +JSE C24 C24 C C 0 -19.193 17.545 -24.980 +JSE C25 C25 C CH2 0 -18.079 17.793 -25.973 +JSE C26 C26 C CH2 0 -16.872 18.540 -25.406 +JSE C27 C27 C C 0 -16.419 18.121 -24.022 +JSE O28 O28 O O 0 -19.751 18.511 -24.483 +JSE O29 O29 O O 0 -15.609 17.191 -23.892 +JSE N30 N30 N NH1 0 -16.936 18.798 -22.976 +JSE C31 C31 C CH1 0 -16.630 18.526 -21.573 +JSE C32 C32 C C 0 -17.460 17.329 -21.074 +JSE N33 N33 N N31 0 -16.409 19.537 -19.249 +JSE C34 C34 C CH1 0 -16.788 19.767 -20.658 +JSE O38 O38 O O 0 -18.694 17.324 -21.299 +JSE S49 S49 S S2 0 -15.701 21.129 -21.220 +JSE C50 C50 C CT 0 -15.106 21.547 -19.518 +JSE C51 C51 C CH1 0 -16.127 20.812 -18.570 +JSE C52 C52 C CH3 0 -15.161 23.068 -19.381 +JSE C53 C53 C CH3 0 -13.655 21.059 -19.469 +JSE C63 C63 C C 0 -15.626 20.570 -17.133 +JSE O64 O64 O O 0 -15.765 21.531 -16.344 +JSE O65 O65 O OC -1 -15.124 19.460 -16.838 +JSE O67 O67 O OC -1 -16.848 16.421 -20.464 +JSE H31 H31 H H 0 -20.331 12.424 -27.566 +JSE H32 H32 H H 0 -22.631 13.356 -27.130 +JSE H33 H33 H H 0 -22.566 15.834 -27.587 +JSE H34 H34 H H 0 -20.226 16.433 -28.305 +JSE H35 H35 H H 0 -18.844 14.325 -28.292 +JSE H46 H46 H H 0 -19.440 13.050 -24.088 +JSE H47 H47 H H 0 -17.952 14.943 -24.816 +JSE H49 H49 H H 0 -21.645 16.468 -24.156 +JSE H50 H50 H H 0 -21.739 13.997 -23.676 +JSE H10 H10 H H 0 -18.441 18.309 -26.724 +JSE H11 H11 H H 0 -17.774 16.933 -26.332 +JSE H12 H12 H H 0 -17.085 19.495 -25.397 +JSE H13 H13 H H 0 -16.126 18.414 -26.026 +JSE H14 H14 H H 0 -17.508 19.436 -23.160 +JSE H15 H15 H H 0 -15.676 18.263 -21.512 +JSE H16 H16 H H 0 -15.797 18.913 -19.109 +JSE H18 H18 H H 0 -17.723 20.087 -20.706 +JSE H19 H19 H H 0 -16.968 21.330 -18.517 +JSE H20 H20 H H 0 -14.828 23.333 -18.505 +JSE H21 H21 H H 0 -16.082 23.373 -19.481 +JSE H22 H22 H H 0 -14.614 23.482 -20.074 +JSE H23 H23 H H 0 -13.147 21.457 -20.199 +JSE H24 H24 H H 0 -13.634 20.089 -19.560 +JSE H25 H25 H H 0 -13.248 21.308 -18.618 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JSE C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +JSE C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSE C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSE C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +JSE C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +JSE C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +JSE C24 C(C[5a]C[5a]2)(CCHH)(O) +JSE C25 C(CC[5a]O)(CCHH)(H)2 +JSE C26 C(CCHH)(CNO)(H)2 +JSE C27 C(CCHH)(NCH)(O) +JSE O28 O(CC[5a]C) +JSE O29 O(CCN) +JSE N30 N(CC[5]CH)(CCO)(H) +JSE C31 C(C[5]N[5]S[5]H)(COO)(NCH)(H) +JSE C32 C(CC[5]HN)(O)2 +JSE N33 N[5](C[5]C[5]CH)(C[5]S[5]CH)(H){2|C<4>} +JSE C34 C[5](N[5]C[5]H)(S[5]C[5])(CCHN)(H){1|C<3>,1|H<1>,2|C<4>} +JSE O38 O(CCO) +JSE S49 S[5](C[5]C[5]CC)(C[5]N[5]CH){1|C<3>,2|H<1>} +JSE C50 C[5](C[5]N[5]CH)(S[5]C[5])(CH3)2{1|C<4>,2|H<1>} +JSE C51 C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>} +JSE C52 C(C[5]C[5]S[5]C)(H)3 +JSE C53 C(C[5]C[5]S[5]C)(H)3 +JSE C63 C(C[5]C[5]N[5]H)(O)2 +JSE O64 O(CC[5]O) +JSE O65 O(CC[5]O) +JSE O67 O(CCO) +JSE H31 H(C[5a]C[5a]2) +JSE H32 H(C[5a]C[5a]2) +JSE H33 H(C[5a]C[5a]2) +JSE H34 H(C[5a]C[5a]2) +JSE H35 H(C[5a]C[5a]2) +JSE H46 H(C[5a]C[5a]2) +JSE H47 H(C[5a]C[5a]2) +JSE H49 H(C[5a]C[5a]2) +JSE H50 H(C[5a]C[5a]2) +JSE H10 H(CCCH) +JSE H11 H(CCCH) +JSE H12 H(CCCH) +JSE H13 H(CCCH) +JSE H14 H(NCC) +JSE H15 H(CC[5]CN) +JSE H16 H(N[5]C[5]2) +JSE H18 H(C[5]N[5]S[5]C) +JSE H19 H(C[5]C[5]N[5]C) +JSE H20 H(CC[5]HH) +JSE H21 H(CC[5]HH) +JSE H22 H(CC[5]HH) +JSE H23 H(CC[5]HH) +JSE H24 H(CC[5]HH) +JSE H25 H(CC[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JSE RU C11 SING n 2.18 0.03 2.18 0.03 +JSE RU C12 SING n 2.18 0.03 2.18 0.03 +JSE RU C13 SING n 2.18 0.03 2.18 0.03 +JSE RU C14 SING n 2.18 0.03 2.18 0.03 +JSE RU C15 SING n 2.18 0.03 2.18 0.03 +JSE RU C16 SING n 2.18 0.03 2.18 0.03 +JSE RU C17 SING n 2.18 0.03 2.18 0.03 +JSE RU C18 SING n 2.18 0.03 2.18 0.03 +JSE RU C19 SING n 2.18 0.03 2.18 0.03 +JSE RU C20 SING n 2.18 0.03 2.18 0.03 +JSE C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +JSE C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +JSE C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +JSE C13 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +JSE C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +JSE C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSE C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +JSE C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +JSE C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +JSE C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +JSE C19 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSE C24 C25 SINGLE n 1.508 0.0100 1.508 0.0100 +JSE C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +JSE C25 C26 SINGLE n 1.525 0.0100 1.525 0.0100 +JSE C26 C27 SINGLE n 1.511 0.0100 1.511 0.0100 +JSE C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +JSE C27 N30 SINGLE n 1.337 0.0112 1.337 0.0112 +JSE N30 C31 SINGLE n 1.455 0.0100 1.455 0.0100 +JSE C31 C32 SINGLE n 1.538 0.0100 1.538 0.0100 +JSE C31 C34 SINGLE n 1.542 0.0138 1.542 0.0138 +JSE C32 O38 DOUBLE n 1.252 0.0173 1.252 0.0173 +JSE C32 O67 SINGLE n 1.252 0.0173 1.252 0.0173 +JSE N33 C34 SINGLE n 1.467 0.0155 1.467 0.0155 +JSE N33 C51 SINGLE n 1.466 0.0100 1.466 0.0100 +JSE C34 S49 SINGLE n 1.830 0.0143 1.830 0.0143 +JSE S49 C50 SINGLE n 1.853 0.0132 1.853 0.0132 +JSE C50 C51 SINGLE n 1.550 0.0176 1.550 0.0176 +JSE C50 C52 SINGLE n 1.523 0.0100 1.523 0.0100 +JSE C50 C53 SINGLE n 1.523 0.0100 1.523 0.0100 +JSE C51 C63 SINGLE n 1.536 0.0100 1.536 0.0100 +JSE C63 O64 DOUBLE n 1.252 0.0117 1.252 0.0117 +JSE C63 O65 SINGLE n 1.252 0.0117 1.252 0.0117 +JSE C11 H31 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C12 H32 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C13 H33 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C14 H34 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C15 H35 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C16 H46 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C17 H47 SINGLE n 1.085 0.0150 0.943 0.0157 +JSE C19 H49 SINGLE n 1.085 0.0150 0.943 0.0157 +JSE C20 H50 SINGLE n 1.085 0.0150 0.941 0.0156 +JSE C25 H10 SINGLE n 1.092 0.0100 0.981 0.0125 +JSE C25 H11 SINGLE n 1.092 0.0100 0.981 0.0125 +JSE C26 H12 SINGLE n 1.092 0.0100 0.978 0.0151 +JSE C26 H13 SINGLE n 1.092 0.0100 0.978 0.0151 +JSE N30 H14 SINGLE n 1.013 0.0120 0.872 0.0200 +JSE C31 H15 SINGLE n 1.092 0.0100 0.991 0.0200 +JSE N33 H16 SINGLE n 1.018 0.0520 0.879 0.0200 +JSE C34 H18 SINGLE n 1.092 0.0100 0.989 0.0144 +JSE C51 H19 SINGLE n 1.092 0.0100 0.987 0.0114 +JSE C52 H20 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C52 H21 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C52 H22 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C53 H23 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C53 H24 SINGLE n 1.092 0.0100 0.974 0.0132 +JSE C53 H25 SINGLE n 1.092 0.0100 0.974 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JSE C12 C11 C15 108.000 1.50 +JSE C12 C11 H31 126.000 2.30 +JSE C15 C11 H31 126.000 2.30 +JSE C11 C12 C13 108.000 1.50 +JSE C11 C12 H32 126.000 2.30 +JSE C13 C12 H32 126.000 2.30 +JSE C12 C13 C14 108.000 1.50 +JSE C12 C13 H33 126.000 2.30 +JSE C14 C13 H33 126.000 2.30 +JSE C13 C14 C15 108.000 1.50 +JSE C13 C14 H34 126.000 2.30 +JSE C15 C14 H34 126.000 2.30 +JSE C11 C15 C14 108.000 1.50 +JSE C11 C15 H35 126.000 2.30 +JSE C14 C15 H35 126.000 2.30 +JSE C17 C16 C20 108.006 1.50 +JSE C17 C16 H46 125.997 2.30 +JSE C20 C16 H46 125.997 2.30 +JSE C16 C17 C18 108.153 1.50 +JSE C16 C17 H47 126.343 2.30 +JSE C18 C17 H47 125.505 3.00 +JSE C17 C18 C19 107.682 2.33 +JSE C17 C18 C24 126.159 3.00 +JSE C19 C18 C24 126.159 3.00 +JSE C18 C19 C20 108.153 1.50 +JSE C18 C19 H49 125.505 3.00 +JSE C20 C19 H49 126.343 2.30 +JSE C16 C20 C19 108.006 1.50 +JSE C16 C20 H50 125.997 2.30 +JSE C19 C20 H50 125.997 2.30 +JSE C18 C24 C25 119.198 3.00 +JSE C18 C24 O28 120.486 1.50 +JSE C25 C24 O28 120.316 3.00 +JSE C24 C25 C26 113.239 1.50 +JSE C24 C25 H10 108.902 1.50 +JSE C24 C25 H11 108.902 1.50 +JSE C26 C25 H10 108.912 1.50 +JSE C26 C25 H11 108.912 1.50 +JSE H10 C25 H11 107.610 1.50 +JSE C25 C26 C27 112.594 3.00 +JSE C25 C26 H12 108.258 1.50 +JSE C25 C26 H13 108.258 1.50 +JSE C27 C26 H12 108.933 1.50 +JSE C27 C26 H13 108.933 1.50 +JSE H12 C26 H13 107.827 1.56 +JSE C26 C27 O29 121.487 1.50 +JSE C26 C27 N30 115.965 2.17 +JSE O29 C27 N30 122.549 1.64 +JSE C27 N30 C31 121.759 2.99 +JSE C27 N30 H14 118.771 3.00 +JSE C31 N30 H14 119.471 1.50 +JSE N30 C31 C32 111.403 3.00 +JSE N30 C31 C34 111.439 3.00 +JSE N30 C31 H15 108.195 1.50 +JSE C32 C31 C34 112.827 3.00 +JSE C32 C31 H15 107.983 3.00 +JSE C34 C31 H15 108.547 2.85 +JSE C31 C32 O38 117.328 3.00 +JSE C31 C32 O67 117.328 3.00 +JSE O38 C32 O67 125.345 3.00 +JSE C34 N33 C51 108.354 3.00 +JSE C34 N33 H16 114.363 3.00 +JSE C51 N33 H16 114.056 3.00 +JSE C31 C34 N33 111.860 3.00 +JSE C31 C34 S49 111.664 3.00 +JSE C31 C34 H18 109.960 1.50 +JSE N33 C34 S49 106.148 2.71 +JSE N33 C34 H18 110.462 1.67 +JSE S49 C34 H18 110.291 3.00 +JSE C34 S49 C50 92.263 3.00 +JSE S49 C50 C51 106.697 3.00 +JSE S49 C50 C52 110.358 2.57 +JSE S49 C50 C53 110.358 2.57 +JSE C51 C50 C52 113.530 3.00 +JSE C51 C50 C53 113.530 3.00 +JSE C52 C50 C53 110.552 1.50 +JSE N33 C51 C50 103.539 3.00 +JSE N33 C51 C63 110.513 1.50 +JSE N33 C51 H19 109.310 1.50 +JSE C50 C51 C63 112.316 3.00 +JSE C50 C51 H19 110.537 1.75 +JSE C63 C51 H19 109.588 1.50 +JSE C50 C52 H20 109.486 1.50 +JSE C50 C52 H21 109.486 1.50 +JSE C50 C52 H22 109.486 1.50 +JSE H20 C52 H21 109.345 1.79 +JSE H20 C52 H22 109.345 1.79 +JSE H21 C52 H22 109.345 1.79 +JSE C50 C53 H23 109.486 1.50 +JSE C50 C53 H24 109.486 1.50 +JSE C50 C53 H25 109.486 1.50 +JSE H23 C53 H24 109.345 1.79 +JSE H23 C53 H25 109.345 1.79 +JSE H24 C53 H25 109.345 1.79 +JSE C51 C63 O64 117.202 3.00 +JSE C51 C63 O65 117.202 3.00 +JSE O64 C63 O65 125.597 1.52 +JSE C14 RU C15 38.456 3.598 +JSE C14 RU C11 64.366 3.069 +JSE C14 RU C12 64.366 3.069 +JSE C14 RU C16 159.585 6.968 +JSE C14 RU C17 126.204 5.731 +JSE C14 RU C18 112.144 3.895 +JSE C14 RU C13 38.456 3.598 +JSE C14 RU C19 126.204 5.731 +JSE C14 RU C20 159.585 6.968 +JSE C15 RU C11 38.456 3.598 +JSE C15 RU C12 64.366 3.069 +JSE C15 RU C16 126.204 5.731 +JSE C15 RU C17 112.144 3.895 +JSE C15 RU C18 126.204 5.731 +JSE C15 RU C13 64.366 3.069 +JSE C15 RU C19 159.585 6.968 +JSE C15 RU C20 159.585 6.968 +JSE C11 RU C12 38.456 3.598 +JSE C11 RU C16 112.144 3.895 +JSE C11 RU C17 126.204 5.731 +JSE C11 RU C18 159.585 6.968 +JSE C11 RU C13 64.366 3.069 +JSE C11 RU C19 159.585 6.968 +JSE C11 RU C20 126.204 5.731 +JSE C12 RU C16 126.204 5.731 +JSE C12 RU C17 159.585 6.968 +JSE C12 RU C18 159.585 6.968 +JSE C12 RU C13 38.456 3.598 +JSE C12 RU C19 126.204 5.731 +JSE C12 RU C20 112.144 3.895 +JSE C16 RU C17 38.456 3.598 +JSE C16 RU C18 64.366 3.069 +JSE C16 RU C13 159.585 6.968 +JSE C16 RU C19 64.366 3.069 +JSE C16 RU C20 38.456 3.598 +JSE C17 RU C18 38.456 3.598 +JSE C17 RU C13 159.585 6.968 +JSE C17 RU C19 64.366 3.069 +JSE C17 RU C20 64.366 3.069 +JSE C18 RU C13 126.204 5.731 +JSE C18 RU C19 38.456 3.598 +JSE C18 RU C20 64.366 3.069 +JSE C13 RU C19 112.144 3.895 +JSE C13 RU C20 126.204 5.731 +JSE C19 RU C20 38.456 3.598 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JSE const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 +JSE const_sp2_sp2_4 H31 C11 C12 H32 0.000 0.0 1 +JSE const_33 C12 C11 C15 C14 0.000 0.0 1 +JSE const_36 H31 C11 C15 H35 0.000 0.0 1 +JSE sp2_sp3_5 O28 C24 C25 C26 -60.000 20.0 6 +JSE sp3_sp3_22 C24 C25 C26 C27 180.000 10.0 3 +JSE sp2_sp3_8 O29 C27 C26 C25 120.000 20.0 6 +JSE sp2_sp2_45 C26 C27 N30 C31 180.000 5.0 2 +JSE sp2_sp2_48 O29 C27 N30 H14 180.000 5.0 2 +JSE sp2_sp3_13 C27 N30 C31 C32 0.000 20.0 6 +JSE sp2_sp3_19 O38 C32 C31 N30 0.000 20.0 6 +JSE sp3_sp3_31 N30 C31 C34 N33 180.000 10.0 3 +JSE sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSE sp3_sp3_42 C63 C51 N33 C34 60.000 10.0 3 +JSE const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +JSE const_sp2_sp2_8 H32 C12 C13 H33 0.000 0.0 1 +JSE sp3_sp3_8 C31 C34 S49 C50 180.000 10.0 3 +JSE sp3_sp3_12 C52 C50 S49 C34 180.000 10.0 3 +JSE sp3_sp3_17 C52 C50 C51 C63 -60.000 10.0 3 +JSE sp3_sp3_52 C53 C50 C52 H20 -60.000 10.0 3 +JSE sp3_sp3_61 C52 C50 C53 H23 -60.000 10.0 3 +JSE sp2_sp3_25 O64 C63 C51 N33 0.000 20.0 6 +JSE const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +JSE const_12 H33 C13 C14 H34 0.000 0.0 1 +JSE const_13 C13 C14 C15 C11 0.000 0.0 1 +JSE const_16 H34 C14 C15 H35 0.000 0.0 1 +JSE const_17 C20 C16 C17 C18 0.000 0.0 1 +JSE const_20 H46 C16 C17 H47 0.000 0.0 1 +JSE const_37 C17 C16 C20 C19 0.000 0.0 1 +JSE const_40 H46 C16 C20 H50 0.000 0.0 1 +JSE const_21 C16 C17 C18 C19 0.000 0.0 1 +JSE const_24 H47 C17 C18 C24 0.000 0.0 1 +JSE sp2_sp2_41 C17 C18 C24 C25 180.000 5.0 2 +JSE sp2_sp2_44 C19 C18 C24 O28 180.000 5.0 2 +JSE const_25 C17 C18 C19 C20 0.000 0.0 1 +JSE const_28 C24 C18 C19 H49 0.000 0.0 1 +JSE const_29 C18 C19 C20 C16 0.000 0.0 1 +JSE const_32 H49 C19 C20 H50 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JSE chir_1 C31 N30 C34 C32 negative +JSE chir_2 C34 S49 N33 C31 positive +JSE chir_3 C51 N33 C50 C63 positive +JSE chir_4 C50 S49 C51 C52 both +JSE chir_5 N33 C34 C51 H16 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JSE plan-1 C11 0.020 +JSE plan-1 C12 0.020 +JSE plan-1 C13 0.020 +JSE plan-1 C14 0.020 +JSE plan-1 C15 0.020 +JSE plan-1 H31 0.020 +JSE plan-1 H32 0.020 +JSE plan-1 H33 0.020 +JSE plan-1 H34 0.020 +JSE plan-1 H35 0.020 +JSE plan-2 C16 0.020 +JSE plan-2 C17 0.020 +JSE plan-2 C18 0.020 +JSE plan-2 C19 0.020 +JSE plan-2 C20 0.020 +JSE plan-2 C24 0.020 +JSE plan-2 H46 0.020 +JSE plan-2 H47 0.020 +JSE plan-2 H49 0.020 +JSE plan-2 H50 0.020 +JSE plan-3 C18 0.020 +JSE plan-3 C24 0.020 +JSE plan-3 C25 0.020 +JSE plan-3 O28 0.020 +JSE plan-4 C26 0.020 +JSE plan-4 C27 0.020 +JSE plan-4 N30 0.020 +JSE plan-4 O29 0.020 +JSE plan-5 C27 0.020 +JSE plan-5 C31 0.020 +JSE plan-5 H14 0.020 +JSE plan-5 N30 0.020 +JSE plan-6 C31 0.020 +JSE plan-6 C32 0.020 +JSE plan-6 O38 0.020 +JSE plan-6 O67 0.020 +JSE plan-7 C51 0.020 +JSE plan-7 C63 0.020 +JSE plan-7 O64 0.020 +JSE plan-7 O65 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JSE ring-1 C11 YES +JSE ring-1 C12 YES +JSE ring-1 C13 YES +JSE ring-1 C14 YES +JSE ring-1 C15 YES +JSE ring-2 N33 NO +JSE ring-2 C34 NO +JSE ring-2 S49 NO +JSE ring-2 C50 NO +JSE ring-2 C51 NO +JSE ring-3 C16 YES +JSE ring-3 C17 YES +JSE ring-3 C18 YES +JSE ring-3 C19 YES +JSE ring-3 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JSE acedrg 289 "dictionary generator" +JSE acedrg_database 12 "data source" +JSE rdkit 2019.09.1 "Chemoinformatics tool" +JSE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JSE servalcat 0.4.62 'optimization tool' diff --git a/j/JY1.cif b/j/JY1.cif index c37db3a3fc..2f82d25f42 100644 --- a/j/JY1.cif +++ b/j/JY1.cif @@ -7,149 +7,147 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JY1 JY1 '"bis[diethyl(methyl)-lambda~5~-phosp' NON-POLYMER 131 53 . +JY1 JY1 . NON-POLYMER 126 52 . data_comp_JY1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JY1 O53 O O 0.000 0.065 -0.006 0.035 -JY1 C52 C C 0.000 -0.235 1.131 0.343 -JY1 C51 C CH2 0.000 0.689 2.305 0.096 -JY1 H69 H H 0.000 0.882 2.463 -0.966 -JY1 H70 H H 0.000 1.637 2.203 0.625 -JY1 C50 C CH2 0.000 -0.087 3.501 0.660 -JY1 H68 H H 0.000 -0.317 4.242 -0.106 -JY1 H67 H H 0.000 0.438 3.983 1.484 -JY1 N47 N N 0.000 -1.376 1.566 0.909 -JY1 C48 C C 0.000 -1.372 2.884 1.170 -JY1 O49 O O 0.000 -2.235 3.545 1.714 -JY1 C46 C CH2 0.000 -2.482 0.675 1.273 -JY1 H65 H H 0.000 -3.005 1.062 2.146 -JY1 H66 H H 0.000 -2.105 -0.324 1.490 -JY1 C45 C CH2 0.000 -3.445 0.611 0.086 -JY1 H63 H H 0.000 -2.893 0.236 -0.776 -JY1 H64 H H 0.000 -3.795 1.623 -0.119 -JY1 N44 N NH1 0.000 -4.587 -0.256 0.348 -JY1 H76 H H 0.000 -4.748 -0.605 1.238 -JY1 C42 C C 0.000 -5.423 -0.565 -0.680 -JY1 O43 O O 0.000 -5.577 0.205 -1.609 -JY1 C41 C CH2 0.000 -6.578 -1.445 -0.286 -JY1 H61 H H 0.000 -6.923 -1.181 0.713 -JY1 H62 H H 0.000 -6.271 -2.490 -0.300 -JY1 N34 N NT1 0.000 -7.656 -1.241 -1.243 -JY1 H74 H H 0.000 -7.631 -0.566 -1.993 -JY1 C33 C CH2 0.000 -8.782 -2.139 -0.980 -JY1 H46 H H 0.000 -8.482 -2.887 -0.246 -JY1 H47 H H 0.000 -9.070 -2.636 -1.906 -JY1 P28 P P1 0.000 -10.203 -1.177 -0.331 -JY1 H72 H H 0.000 -11.561 -1.707 -0.519 -JY1 C29 C CH2 0.000 -9.935 0.635 -0.473 -JY1 H36 H H 0.000 -8.910 0.822 -0.154 -JY1 H37 H H 0.000 -10.624 1.106 0.228 -JY1 C30 C CH3 0.000 -10.150 1.217 -1.873 -JY1 H40 H H 0.000 -11.177 1.030 -2.191 -JY1 H39 H H 0.000 -9.967 2.292 -1.852 -JY1 H38 H H 0.000 -9.461 0.745 -2.574 -JY1 C31 C CH2 0.000 -9.492 -1.164 1.348 -JY1 H41 H H 0.000 -10.278 -0.754 1.982 -JY1 H42 H H 0.000 -8.663 -0.457 1.295 -JY1 C32 C CH3 0.000 -9.010 -2.455 1.923 -JY1 H45 H H 0.000 -9.788 -3.206 1.809 -JY1 H44 H H 0.000 -8.114 -2.767 1.392 -JY1 H43 H H 0.000 -8.785 -2.312 2.977 -JY1 RH01 RH RH 0.000 -12.286 -1.891 0.003 -JY1 P02 P P1 0.000 -12.111 -3.510 1.499 -JY1 H75 H H 0.000 -11.428 -4.725 1.031 -JY1 C07 C CH3 0.000 -13.907 -3.716 1.895 -JY1 H25 H H 0.000 -14.074 -4.713 2.301 -JY1 H24 H H 0.000 -14.201 -2.968 2.630 -JY1 H23 H H 0.000 -14.493 -3.587 0.987 -JY1 C05 C CH2 0.000 -11.250 -2.593 2.834 -JY1 H18 H H 0.000 -11.960 -1.806 3.094 -JY1 H19 H H 0.000 -10.393 -2.152 2.322 -JY1 C06 C CH3 0.000 -10.776 -3.304 4.115 -JY1 H22 H H 0.000 -10.066 -4.091 3.856 -JY1 H21 H H 0.000 -10.291 -2.583 4.776 -JY1 H20 H H 0.000 -11.632 -3.744 4.628 -JY1 C03 C CH2 0.000 -11.195 -4.774 0.558 -JY1 H13 H H 0.000 -11.410 -4.529 -0.482 -JY1 H14 H H 0.000 -11.695 -5.706 0.820 -JY1 C04 C CH3 0.000 -9.702 -4.930 0.743 -JY1 H17 H H 0.000 -9.480 -5.024 1.805 -JY1 H16 H H 0.000 -9.366 -5.823 0.218 -JY1 H15 H H 0.000 -9.196 -4.055 0.338 -JY1 P36 P P1 0.000 -13.084 -2.737 -1.856 -JY1 H78 H H 0.000 -12.276 -3.901 -2.248 -JY1 C37 C CH2 0.000 -14.686 -3.307 -1.203 -JY1 H51 H H 0.000 -15.388 -3.236 -2.034 -JY1 H52 H H 0.000 -14.965 -2.590 -0.430 -JY1 C38 C CH3 0.000 -14.720 -4.708 -0.629 -JY1 H55 H H 0.000 -14.062 -4.759 0.236 -JY1 H54 H H 0.000 -15.738 -4.950 -0.329 -JY1 H53 H H 0.000 -14.384 -5.415 -1.385 -JY1 C39 C CH2 0.000 -13.832 -1.992 -3.342 -JY1 H56 H H 0.000 -13.037 -1.470 -3.877 -JY1 H57 H H 0.000 -14.575 -1.269 -3.002 -JY1 C40 C CH3 0.000 -14.500 -3.015 -4.281 -JY1 H60 H H 0.000 -15.295 -3.537 -3.746 -JY1 H59 H H 0.000 -14.923 -2.497 -5.143 -JY1 H58 H H 0.000 -13.757 -3.737 -4.622 -JY1 C35 C CH3 0.000 -11.487 -2.442 -2.748 -JY1 H50 H H 0.000 -11.551 -2.866 -3.748 -JY1 H49 H H 0.000 -11.305 -1.372 -2.815 -JY1 H48 H H 0.000 -10.676 -2.918 -2.200 -JY1 P10 P P1 0.000 -13.722 -0.309 0.553 -JY1 H77 H H 0.000 -14.850 -0.750 1.385 -JY1 C11 C CH2 0.000 -14.182 0.404 -1.065 -JY1 H1 H H 0.000 -13.311 0.273 -1.706 -JY1 H2 H H 0.000 -14.344 1.467 -0.886 -JY1 C12 C CH3 0.000 -15.401 -0.187 -1.740 -JY1 H5 H H 0.000 -16.167 -0.381 -0.992 -JY1 H4 H H 0.000 -15.780 0.517 -2.478 -JY1 H3 H H 0.000 -15.124 -1.118 -2.230 -JY1 C13 C CH2 0.000 -13.014 1.324 0.999 -JY1 H6 H H 0.000 -13.780 2.058 0.746 -JY1 H7 H H 0.000 -12.152 1.462 0.347 -JY1 C14 C CH3 0.000 -12.591 1.510 2.448 -JY1 H10 H H 0.000 -11.826 0.775 2.698 -JY1 H9 H H 0.000 -12.189 2.514 2.581 -JY1 H8 H H 0.000 -13.455 1.373 3.097 -JY1 C09 C CH2 0.000 -15.512 -0.552 0.928 -JY1 H26 H H 0.000 -15.599 -1.204 1.798 -JY1 H27 H H 0.000 -15.986 -1.029 0.070 -JY1 N08 N NT1 0.000 -16.169 0.722 1.204 -JY1 H71 H H 0.000 -15.950 1.259 2.030 -JY1 C15 C CH2 0.000 -17.140 1.177 0.250 -JY1 H11 H H 0.000 -17.961 0.461 0.197 -JY1 H12 H H 0.000 -16.673 1.265 -0.731 -JY1 C16 C C 0.000 -17.670 2.519 0.676 -JY1 O17 O O 0.000 -17.125 3.100 1.598 -JY1 N18 N NH1 0.000 -18.114 3.212 -0.411 -JY1 H73 H H 0.000 -18.027 2.839 -1.303 -JY1 C19 C CH2 0.000 -18.720 4.518 -0.214 -JY1 H28 H H 0.000 -17.925 5.213 0.054 -JY1 H29 H H 0.000 -19.422 4.433 0.616 -JY1 C20 C CH2 0.000 -19.454 5.034 -1.452 -JY1 H30 H H 0.000 -20.259 4.353 -1.731 -JY1 H31 H H 0.000 -18.763 5.139 -2.289 -JY1 N21 N N 0.000 -20.016 6.346 -1.111 -JY1 C22 C C 0.000 -19.368 7.506 -1.319 -JY1 O23 O O 0.000 -18.262 7.674 -1.794 -JY1 C26 C C 0.000 -21.257 6.512 -0.616 -JY1 O27 O O 0.000 -22.085 5.659 -0.365 -JY1 C25 C CH2 0.000 -21.517 7.984 -0.374 -JY1 H34 H H 0.000 -21.676 8.207 0.681 -JY1 H35 H H 0.000 -22.362 8.355 -0.954 -JY1 C24 C CH2 0.000 -20.228 8.663 -0.853 -JY1 H33 H H 0.000 -19.718 9.196 -0.051 -JY1 H32 H H 0.000 -20.404 9.344 -1.686 +JY1 RH01 RH01 RH RH 8.00 8.961 -21.638 20.755 +JY1 C11 C11 C CH2 0 9.111 -25.672 20.072 +JY1 C12 C12 C CH3 0 8.080 -25.790 18.984 +JY1 C13 C13 C CH2 0 10.512 -23.982 22.053 +JY1 C14 C14 C CH3 0 11.606 -25.002 22.283 +JY1 C15 C15 C CH2 0 10.663 -24.004 16.706 +JY1 C03 C03 C CH2 0 7.620 -21.977 18.211 +JY1 C04 C04 C CH3 0 6.750 -21.929 16.974 +JY1 C05 C05 C CH2 0 7.381 -18.928 18.283 +JY1 C06 C06 C CH3 0 7.904 -17.592 18.749 +JY1 C07 C07 C CH3 0 9.735 -20.209 17.385 +JY1 C09 C09 C CH2 0 11.120 -23.586 19.127 +JY1 C16 C16 C C 0 11.068 -24.887 15.535 +JY1 C19 C19 C CH2 0 13.092 -25.255 14.167 +JY1 C20 C20 C CH2 0 14.226 -25.510 15.144 +JY1 C22 C22 C CR5 0 15.882 -27.048 14.040 +JY1 C24 C24 C CH2 0 16.996 -26.872 13.051 +JY1 C25 C25 C CH2 0 17.396 -25.416 13.169 +JY1 C26 C26 C CR5 0 16.459 -24.836 14.186 +JY1 C29 C29 C CH2 0 11.873 -19.909 20.815 +JY1 C30 C30 C CH3 0 13.097 -20.789 20.818 +JY1 C31 C31 C CH2 0 11.417 -20.200 23.762 +JY1 C32 C32 C CH3 0 10.851 -21.135 24.794 +JY1 C33 C33 C CH2 0 9.555 -18.786 22.042 +JY1 C35 C35 C CH3 0 7.225 -21.749 23.663 +JY1 C37 C37 C CH2 0 6.372 -23.703 21.714 +JY1 C38 C38 C CH3 0 5.115 -24.158 22.429 +JY1 C39 C39 C CH2 0 5.309 -20.842 21.723 +JY1 C40 C40 C CH3 0 4.588 -20.977 20.408 +JY1 C41 C41 C CH2 0 7.426 -17.895 23.003 +JY1 C42 C42 C C 0 7.147 -16.598 23.744 +JY1 C45 C45 C CH2 0 7.869 -14.252 24.083 +JY1 C46 C46 C CH2 0 8.502 -14.202 25.463 +JY1 C48 C48 C CR5 0 6.698 -14.521 27.196 +JY1 C50 C50 C CH2 0 5.587 -13.646 27.695 +JY1 C51 C51 C CH2 0 6.095 -12.231 27.504 +JY1 C52 C52 C CR5 0 7.437 -12.388 26.851 +JY1 N08 N08 N N31 0 11.343 -24.443 17.936 +JY1 N18 N18 N NH1 0 12.053 -24.420 14.747 +JY1 N21 N21 N NR5 0 15.498 -25.790 14.474 +JY1 N34 N34 N N31 0 8.756 -18.486 23.252 +JY1 N44 N44 N NH1 0 7.960 -15.563 23.463 +JY1 N47 N47 N NR5 0 7.575 -13.717 26.489 +JY1 O17 O17 O O 0 10.590 -26.026 15.433 +JY1 O23 O23 O O 0 15.392 -28.117 14.421 +JY1 O27 O27 O O 0 16.527 -23.711 14.695 +JY1 O43 O43 O O 0 6.207 -16.537 24.552 +JY1 O49 O49 O O 0 6.837 -15.734 27.389 +JY1 O53 O53 O O 0 8.285 -11.506 26.675 +JY1 P02 P02 P P1 -2 8.462 -20.387 18.695 +JY1 P10 P10 P P1 -2 9.754 -23.952 20.351 +JY1 P28 P28 P P1 -2 10.600 -20.323 22.098 +JY1 P36 P36 P P1 -2 6.826 -21.902 21.881 +JY1 H1 H1 H H 0 9.854 -26.242 19.848 +JY1 H2 H2 H H 0 8.715 -25.983 20.894 +JY1 H3 H3 H H 0 7.739 -26.704 18.958 +JY1 H4 H4 H H 0 8.482 -25.575 18.124 +JY1 H5 H5 H H 0 7.343 -25.175 19.157 +JY1 H6 H6 H H 0 10.900 -23.126 22.228 +JY1 H7 H7 H H 0 9.810 -24.144 22.694 +JY1 H8 H8 H H 0 11.952 -24.905 23.190 +JY1 H9 H9 H H 0 12.331 -24.858 21.646 +JY1 H10 H10 H H 0 11.252 -25.904 22.170 +JY1 H11 H11 H H 0 9.697 -24.061 16.828 +JY1 H12 H12 H H 0 10.897 -23.076 16.513 +JY1 H13 H13 H H 0 8.295 -22.641 18.065 +JY1 H14 H14 H H 0 7.063 -22.261 18.941 +JY1 H15 H15 H H 0 6.434 -22.829 16.767 +JY1 H16 H16 H H 0 7.263 -21.587 16.218 +JY1 H17 H17 H H 0 5.981 -21.350 17.132 +JY1 H18 H18 H H 0 7.270 -18.886 17.326 +JY1 H19 H19 H H 0 6.519 -19.065 18.690 +JY1 H20 H20 H H 0 7.334 -16.880 18.400 +JY1 H21 H21 H H 0 8.816 -17.460 18.427 +JY1 H22 H22 H H 0 7.897 -17.558 19.723 +JY1 H23 H23 H H 0 10.245 -19.394 17.536 +JY1 H24 H24 H H 0 9.301 -20.162 16.515 +JY1 H25 H25 H H 0 10.335 -20.973 17.405 +JY1 H26 H26 H H 0 11.943 -23.586 19.653 +JY1 H27 H27 H H 0 10.963 -22.666 18.839 +JY1 H28 H28 H H 0 12.706 -26.114 13.888 +JY1 H29 H29 H H 0 13.449 -24.813 13.366 +JY1 H30 H30 H H 0 13.988 -26.270 15.716 +JY1 H31 H31 H H 0 14.331 -24.725 15.722 +JY1 H32 H32 H H 0 16.689 -27.075 12.150 +JY1 H33 H33 H H 0 17.743 -27.456 13.268 +JY1 H34 H34 H H 0 17.301 -24.960 12.315 +JY1 H35 H35 H H 0 18.319 -25.334 13.466 +JY1 H36 H36 H H 0 11.461 -19.975 19.948 +JY1 H37 H37 H H 0 12.158 -18.999 20.955 +JY1 H38 H38 H H 0 13.629 -20.614 20.019 +JY1 H39 H39 H H 0 12.831 -21.726 20.832 +JY1 H40 H40 H H 0 13.634 -20.595 21.610 +JY1 H41 H41 H H 0 12.354 -20.397 23.673 +JY1 H42 H42 H H 0 11.321 -19.298 24.089 +JY1 H43 H43 H H 0 11.361 -21.055 25.622 +JY1 H44 H44 H H 0 10.903 -22.054 24.469 +JY1 H45 H45 H H 0 9.919 -20.905 24.967 +JY1 H46 H46 H H 0 8.968 -18.926 21.279 +JY1 H47 H47 H H 0 10.134 -18.022 21.846 +JY1 H48 H48 H H 0 7.498 -20.838 23.859 +JY1 H49 H49 H H 0 7.950 -22.359 23.886 +JY1 H50 H50 H H 0 6.440 -21.972 24.193 +JY1 H51 H51 H H 0 6.251 -23.889 20.778 +JY1 H52 H52 H H 0 7.109 -24.230 22.043 +JY1 H53 H53 H H 0 5.000 -25.118 22.298 +JY1 H54 H54 H H 0 4.339 -23.691 22.066 +JY1 H55 H55 H H 0 5.186 -23.971 23.384 +JY1 H56 H56 H H 0 4.698 -21.070 22.433 +JY1 H57 H57 H H 0 5.565 -19.924 21.811 +JY1 H58 H58 H H 0 3.822 -20.372 20.392 +JY1 H59 H59 H H 0 4.276 -21.895 20.297 +JY1 H60 H60 H H 0 5.193 -20.751 19.677 +JY1 H61 H61 H H 0 7.304 -17.726 22.049 +JY1 H62 H62 H H 0 6.749 -18.545 23.269 +JY1 H63 H63 H H 0 8.316 -13.596 23.505 +JY1 H64 H64 H H 0 6.923 -13.993 24.149 +JY1 H65 H65 H H 0 9.287 -13.615 25.432 +JY1 H66 H66 H H 0 8.812 -15.100 25.709 +JY1 H67 H67 H H 0 5.403 -13.825 28.634 +JY1 H68 H68 H H 0 4.774 -13.795 27.181 +JY1 H69 H69 H H 0 6.180 -11.775 28.359 +JY1 H70 H70 H H 0 5.494 -11.721 26.934 +JY1 H71 H71 H H 0 11.164 -25.298 18.091 +JY1 H73 H73 H H 0 12.147 -23.552 14.678 +JY1 H74 H74 H H 0 9.227 -17.986 23.816 +JY1 H76 H76 H H 0 8.593 -15.690 22.870 loop_ _chem_comp_tree.comp_id @@ -157,281 +155,409 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -JY1 O53 n/a C52 START -JY1 C52 O53 N47 . -JY1 C51 C52 C50 . -JY1 H69 C51 . . -JY1 H70 C51 . . -JY1 C50 C51 H67 . -JY1 H68 C50 . . -JY1 H67 C50 . . -JY1 N47 C52 C46 . -JY1 C48 N47 O49 . -JY1 O49 C48 . . -JY1 C46 N47 C45 . -JY1 H65 C46 . . -JY1 H66 C46 . . -JY1 C45 C46 N44 . -JY1 H63 C45 . . -JY1 H64 C45 . . -JY1 N44 C45 C42 . -JY1 H76 N44 . . -JY1 C42 N44 C41 . -JY1 O43 C42 . . -JY1 C41 C42 N34 . -JY1 H61 C41 . . -JY1 H62 C41 . . -JY1 N34 C41 C33 . -JY1 H74 N34 . . -JY1 C33 N34 P28 . -JY1 H46 C33 . . -JY1 H47 C33 . . -JY1 P28 C33 RH01 . -JY1 H72 P28 . . -JY1 C29 P28 C30 . -JY1 H36 C29 . . -JY1 H37 C29 . . -JY1 C30 C29 H38 . -JY1 H40 C30 . . -JY1 H39 C30 . . -JY1 H38 C30 . . -JY1 C31 P28 C32 . -JY1 H41 C31 . . -JY1 H42 C31 . . -JY1 C32 C31 H43 . -JY1 H45 C32 . . -JY1 H44 C32 . . -JY1 H43 C32 . . -JY1 RH01 P28 P10 . -JY1 P02 RH01 C03 . -JY1 H75 P02 . . -JY1 C07 P02 H23 . -JY1 H25 C07 . . -JY1 H24 C07 . . -JY1 H23 C07 . . -JY1 C05 P02 C06 . -JY1 H18 C05 . . -JY1 H19 C05 . . -JY1 C06 C05 H20 . -JY1 H22 C06 . . -JY1 H21 C06 . . -JY1 H20 C06 . . -JY1 C03 P02 C04 . -JY1 H13 C03 . . -JY1 H14 C03 . . -JY1 C04 C03 H15 . -JY1 H17 C04 . . -JY1 H16 C04 . . -JY1 H15 C04 . . -JY1 P36 RH01 C35 . -JY1 H78 P36 . . -JY1 C37 P36 C38 . -JY1 H51 C37 . . -JY1 H52 C37 . . -JY1 C38 C37 H53 . -JY1 H55 C38 . . -JY1 H54 C38 . . -JY1 H53 C38 . . -JY1 C39 P36 C40 . -JY1 H56 C39 . . -JY1 H57 C39 . . -JY1 C40 C39 H58 . -JY1 H60 C40 . . -JY1 H59 C40 . . -JY1 H58 C40 . . -JY1 C35 P36 H48 . -JY1 H50 C35 . . -JY1 H49 C35 . . -JY1 H48 C35 . . -JY1 P10 RH01 C09 . -JY1 H77 P10 . . -JY1 C11 P10 C12 . -JY1 H1 C11 . . -JY1 H2 C11 . . -JY1 C12 C11 H3 . -JY1 H5 C12 . . -JY1 H4 C12 . . -JY1 H3 C12 . . -JY1 C13 P10 C14 . -JY1 H6 C13 . . -JY1 H7 C13 . . -JY1 C14 C13 H8 . -JY1 H10 C14 . . -JY1 H9 C14 . . -JY1 H8 C14 . . -JY1 C09 P10 N08 . -JY1 H26 C09 . . -JY1 H27 C09 . . -JY1 N08 C09 C15 . -JY1 H71 N08 . . -JY1 C15 N08 C16 . -JY1 H11 C15 . . -JY1 H12 C15 . . -JY1 C16 C15 N18 . -JY1 O17 C16 . . -JY1 N18 C16 C19 . -JY1 H73 N18 . . -JY1 C19 N18 C20 . -JY1 H28 C19 . . -JY1 H29 C19 . . -JY1 C20 C19 N21 . -JY1 H30 C20 . . -JY1 H31 C20 . . -JY1 N21 C20 C26 . -JY1 C22 N21 O23 . -JY1 O23 C22 . . -JY1 C26 N21 C25 . -JY1 O27 C26 . . -JY1 C25 C26 C24 . -JY1 H34 C25 . . -JY1 H35 C25 . . -JY1 C24 C25 H32 . -JY1 H33 C24 . . -JY1 H32 C24 . END -JY1 C22 C24 . ADD -JY1 C48 C50 . ADD +JY1 O53 n/a C52 START +JY1 C52 O53 N47 . +JY1 C51 C52 C50 . +JY1 H69 C51 . . +JY1 H70 C51 . . +JY1 C50 C51 H67 . +JY1 H68 C50 . . +JY1 H67 C50 . . +JY1 N47 C52 C46 . +JY1 C48 N47 O49 . +JY1 O49 C48 . . +JY1 C46 N47 C45 . +JY1 H65 C46 . . +JY1 H66 C46 . . +JY1 C45 C46 N44 . +JY1 H63 C45 . . +JY1 H64 C45 . . +JY1 N44 C45 C42 . +JY1 H76 N44 . . +JY1 C42 N44 C41 . +JY1 O43 C42 . . +JY1 C41 C42 N34 . +JY1 H61 C41 . . +JY1 H62 C41 . . +JY1 N34 C41 C33 . +JY1 H74 N34 . . +JY1 C33 N34 P28 . +JY1 H46 C33 . . +JY1 H47 C33 . . +JY1 P28 C33 RH01 . +JY1 H72 P28 . . +JY1 C29 P28 C30 . +JY1 H36 C29 . . +JY1 H37 C29 . . +JY1 C30 C29 H38 . +JY1 H40 C30 . . +JY1 H39 C30 . . +JY1 H38 C30 . . +JY1 C31 P28 C32 . +JY1 H41 C31 . . +JY1 H42 C31 . . +JY1 C32 C31 H43 . +JY1 H45 C32 . . +JY1 H44 C32 . . +JY1 H43 C32 . . +JY1 RH01 P28 P10 . +JY1 P02 RH01 C03 . +JY1 H75 P02 . . +JY1 C07 P02 H23 . +JY1 H25 C07 . . +JY1 H24 C07 . . +JY1 H23 C07 . . +JY1 C05 P02 C06 . +JY1 H18 C05 . . +JY1 H19 C05 . . +JY1 C06 C05 H20 . +JY1 H22 C06 . . +JY1 H21 C06 . . +JY1 H20 C06 . . +JY1 C03 P02 C04 . +JY1 H13 C03 . . +JY1 H14 C03 . . +JY1 C04 C03 H15 . +JY1 H17 C04 . . +JY1 H16 C04 . . +JY1 H15 C04 . . +JY1 P36 RH01 C35 . +JY1 H78 P36 . . +JY1 C37 P36 C38 . +JY1 H51 C37 . . +JY1 H52 C37 . . +JY1 C38 C37 H53 . +JY1 H55 C38 . . +JY1 H54 C38 . . +JY1 H53 C38 . . +JY1 C39 P36 C40 . +JY1 H56 C39 . . +JY1 H57 C39 . . +JY1 C40 C39 H58 . +JY1 H60 C40 . . +JY1 H59 C40 . . +JY1 H58 C40 . . +JY1 C35 P36 H48 . +JY1 H50 C35 . . +JY1 H49 C35 . . +JY1 H48 C35 . . +JY1 P10 RH01 C09 . +JY1 H77 P10 . . +JY1 C11 P10 C12 . +JY1 H1 C11 . . +JY1 H2 C11 . . +JY1 C12 C11 H3 . +JY1 H5 C12 . . +JY1 H4 C12 . . +JY1 H3 C12 . . +JY1 C13 P10 C14 . +JY1 H6 C13 . . +JY1 H7 C13 . . +JY1 C14 C13 H8 . +JY1 H10 C14 . . +JY1 H9 C14 . . +JY1 H8 C14 . . +JY1 C09 P10 N08 . +JY1 H26 C09 . . +JY1 H27 C09 . . +JY1 N08 C09 C15 . +JY1 H71 N08 . . +JY1 C15 N08 C16 . +JY1 H11 C15 . . +JY1 H12 C15 . . +JY1 C16 C15 N18 . +JY1 O17 C16 . . +JY1 N18 C16 C19 . +JY1 H73 N18 . . +JY1 C19 N18 C20 . +JY1 H28 C19 . . +JY1 H29 C19 . . +JY1 C20 C19 N21 . +JY1 H30 C20 . . +JY1 H31 C20 . . +JY1 N21 C20 C26 . +JY1 C22 N21 O23 . +JY1 O23 C22 . . +JY1 C26 N21 C25 . +JY1 O27 C26 . . +JY1 C25 C26 C24 . +JY1 H34 C25 . . +JY1 H35 C25 . . +JY1 C24 C25 H32 . +JY1 H33 C24 . . +JY1 H32 C24 . END +JY1 C22 C24 . ADD +JY1 C48 C50 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JY1 C11 C(CH3)(PCC)(H)2 +JY1 C12 C(CHHP)(H)3 +JY1 C13 C(CH3)(PCC)(H)2 +JY1 C14 C(CHHP)(H)3 +JY1 C15 C(CNO)(NCH)(H)2 +JY1 C03 C(CH3)(PCC)(H)2 +JY1 C04 C(CHHP)(H)3 +JY1 C05 C(CH3)(PCC)(H)2 +JY1 C06 C(CHHP)(H)3 +JY1 C07 C(PCC)(H)3 +JY1 C09 C(NCH)(PCC)(H)2 +JY1 C16 C(CHHN)(NCH)(O) +JY1 C19 C(CN[5]HH)(NCH)(H)2 +JY1 C20 C(N[5]C[5]2)(CHHN)(H)2 +JY1 C22 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +JY1 C24 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +JY1 C25 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +JY1 C26 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +JY1 C29 C(CH3)(PCC)(H)2 +JY1 C30 C(CHHP)(H)3 +JY1 C31 C(CH3)(PCC)(H)2 +JY1 C32 C(CHHP)(H)3 +JY1 C33 C(NCH)(PCC)(H)2 +JY1 C35 C(PCC)(H)3 +JY1 C37 C(CH3)(PCC)(H)2 +JY1 C38 C(CHHP)(H)3 +JY1 C39 C(CH3)(PCC)(H)2 +JY1 C40 C(CHHP)(H)3 +JY1 C41 C(CNO)(NCH)(H)2 +JY1 C42 C(CHHN)(NCH)(O) +JY1 C45 C(CN[5]HH)(NCH)(H)2 +JY1 C46 C(N[5]C[5]2)(CHHN)(H)2 +JY1 C48 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +JY1 C50 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +JY1 C51 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +JY1 C52 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +JY1 N08 N(CCHH)(CHHP)(H) +JY1 N18 N(CCHH)(CCO)(H) +JY1 N21 N[5](C[5]C[5]O)2(CCHH){4|H<1>} +JY1 N34 N(CCHH)(CHHP)(H) +JY1 N44 N(CCHH)(CCO)(H) +JY1 N47 N[5](C[5]C[5]O)2(CCHH){4|H<1>} +JY1 O17 O(CCN) +JY1 O23 O(C[5]C[5]N[5]) +JY1 O27 O(C[5]C[5]N[5]) +JY1 O43 O(CCN) +JY1 O49 O(C[5]C[5]N[5]) +JY1 O53 O(C[5]C[5]N[5]) +JY1 P02 P(CCHH)2(CH3) +JY1 P10 P(CCHH)2(CHHN) +JY1 P28 P(CCHH)2(CHHN) +JY1 P36 P(CCHH)2(CH3) +JY1 H1 H(CCHP) +JY1 H2 H(CCHP) +JY1 H3 H(CCHH) +JY1 H4 H(CCHH) +JY1 H5 H(CCHH) +JY1 H6 H(CCHP) +JY1 H7 H(CCHP) +JY1 H8 H(CCHH) +JY1 H9 H(CCHH) +JY1 H10 H(CCHH) +JY1 H11 H(CCHN) +JY1 H12 H(CCHN) +JY1 H13 H(CCHP) +JY1 H14 H(CCHP) +JY1 H15 H(CCHH) +JY1 H16 H(CCHH) +JY1 H17 H(CCHH) +JY1 H18 H(CCHP) +JY1 H19 H(CCHP) +JY1 H20 H(CCHH) +JY1 H21 H(CCHH) +JY1 H22 H(CCHH) +JY1 H23 H(CHHP) +JY1 H24 H(CHHP) +JY1 H25 H(CHHP) +JY1 H26 H(CHNP) +JY1 H27 H(CHNP) +JY1 H28 H(CCHN) +JY1 H29 H(CCHN) +JY1 H30 H(CN[5]CH) +JY1 H31 H(CN[5]CH) +JY1 H32 H(C[5]C[5]2H) +JY1 H33 H(C[5]C[5]2H) +JY1 H34 H(C[5]C[5]2H) +JY1 H35 H(C[5]C[5]2H) +JY1 H36 H(CCHP) +JY1 H37 H(CCHP) +JY1 H38 H(CCHH) +JY1 H39 H(CCHH) +JY1 H40 H(CCHH) +JY1 H41 H(CCHP) +JY1 H42 H(CCHP) +JY1 H43 H(CCHH) +JY1 H44 H(CCHH) +JY1 H45 H(CCHH) +JY1 H46 H(CHNP) +JY1 H47 H(CHNP) +JY1 H48 H(CHHP) +JY1 H49 H(CHHP) +JY1 H50 H(CHHP) +JY1 H51 H(CCHP) +JY1 H52 H(CCHP) +JY1 H53 H(CCHH) +JY1 H54 H(CCHH) +JY1 H55 H(CCHH) +JY1 H56 H(CCHP) +JY1 H57 H(CCHP) +JY1 H58 H(CCHH) +JY1 H59 H(CCHH) +JY1 H60 H(CCHH) +JY1 H61 H(CCHN) +JY1 H62 H(CCHN) +JY1 H63 H(CCHN) +JY1 H64 H(CCHN) +JY1 H65 H(CN[5]CH) +JY1 H66 H(CN[5]CH) +JY1 H67 H(C[5]C[5]2H) +JY1 H68 H(C[5]C[5]2H) +JY1 H69 H(C[5]C[5]2H) +JY1 H70 H(C[5]C[5]2H) +JY1 H71 H(NCC) +JY1 H73 H(NCC) +JY1 H74 H(NCC) +JY1 H76 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JY1 C12 C11 single 1.531 0.020 1.531 0.020 -JY1 C11 P10 single 1.870 0.020 1.870 0.020 -JY1 C14 C13 single 1.530 0.020 1.530 0.020 -JY1 C13 P10 single 1.871 0.020 1.871 0.020 -JY1 C16 C15 single 1.508 0.020 1.508 0.020 -JY1 C04 C03 single 1.530 0.020 1.530 0.020 -JY1 C03 P02 single 1.870 0.020 1.870 0.020 -JY1 C06 C05 single 1.530 0.020 1.530 0.020 -JY1 C05 P02 single 1.870 0.020 1.870 0.020 -JY1 C07 P02 single 1.870 0.020 1.870 0.020 -JY1 C09 P10 single 1.870 0.020 1.870 0.020 -JY1 N18 C16 single 1.347 0.020 1.347 0.020 -JY1 O17 C16 double 1.213 0.020 1.213 0.020 -JY1 C20 C19 single 1.530 0.020 1.530 0.020 -JY1 C19 N18 single 1.465 0.020 1.465 0.020 -JY1 N21 C20 single 1.465 0.020 1.465 0.020 -JY1 C22 C24 single 1.513 0.020 1.513 0.020 -JY1 C22 N21 single 1.338 0.020 1.338 0.020 -JY1 O23 C22 double 1.213 0.020 1.213 0.020 -JY1 C24 C25 single 1.543 0.020 1.543 0.020 -JY1 C25 C26 single 1.512 0.020 1.512 0.020 -JY1 C26 N21 single 1.340 0.020 1.340 0.020 -JY1 O27 C26 double 1.212 0.020 1.212 0.020 -JY1 C30 C29 single 1.529 0.020 1.529 0.020 -JY1 C29 P28 single 1.870 0.020 1.870 0.020 -JY1 C32 C31 single 1.530 0.020 1.530 0.020 -JY1 C31 P28 single 1.870 0.020 1.870 0.020 -JY1 P28 C33 single 1.869 0.020 1.869 0.020 -JY1 C35 P36 single 1.871 0.020 1.871 0.020 -JY1 C38 C37 single 1.530 0.020 1.530 0.020 -JY1 C37 P36 single 1.870 0.020 1.870 0.020 -JY1 C40 C39 single 1.530 0.020 1.530 0.020 -JY1 C39 P36 single 1.870 0.020 1.870 0.020 -JY1 C41 C42 single 1.507 0.020 1.507 0.020 -JY1 C42 N44 single 1.348 0.020 1.348 0.020 -JY1 O43 C42 double 1.213 0.020 1.213 0.020 -JY1 C45 C46 single 1.531 0.020 1.531 0.020 -JY1 N44 C45 single 1.464 0.020 1.464 0.020 -JY1 C46 N47 single 1.464 0.020 1.464 0.020 -JY1 C48 C50 single 1.512 0.020 1.512 0.020 -JY1 C48 N47 single 1.338 0.020 1.338 0.020 -JY1 O49 C48 double 1.213 0.020 1.213 0.020 -JY1 C50 C51 single 1.542 0.020 1.542 0.020 -JY1 C51 C52 single 1.513 0.020 1.513 0.020 -JY1 N47 C52 single 1.339 0.020 1.339 0.020 -JY1 C52 O53 double 1.213 0.020 1.213 0.020 -JY1 P02 RH01 single 2.269 0.020 2.269 0.020 -JY1 P10 RH01 single 2.270 0.020 2.270 0.020 -JY1 RH01 P28 single 2.270 0.020 2.270 0.020 -JY1 P36 RH01 single 2.270 0.020 2.270 0.020 -JY1 N08 C09 single 1.469 0.020 1.469 0.020 -JY1 C15 N08 single 1.469 0.020 1.469 0.020 -JY1 C33 N34 single 1.469 0.020 1.469 0.020 -JY1 N34 C41 single 1.468 0.020 1.468 0.020 -JY1 H1 C11 single 1.089 0.010 0.989 0.005 -JY1 H2 C11 single 1.089 0.010 0.989 0.005 -JY1 H3 C12 single 1.089 0.010 0.989 0.005 -JY1 H4 C12 single 1.089 0.010 0.989 0.005 -JY1 H5 C12 single 1.089 0.010 0.989 0.005 -JY1 H6 C13 single 1.089 0.010 0.989 0.005 -JY1 H7 C13 single 1.089 0.010 0.989 0.005 -JY1 H8 C14 single 1.089 0.010 0.989 0.005 -JY1 H9 C14 single 1.089 0.010 0.989 0.005 -JY1 H10 C14 single 1.089 0.010 0.989 0.005 -JY1 H11 C15 single 1.089 0.010 0.989 0.005 -JY1 H12 C15 single 1.089 0.010 0.989 0.005 -JY1 H13 C03 single 1.089 0.010 0.989 0.005 -JY1 H14 C03 single 1.089 0.010 0.989 0.005 -JY1 H15 C04 single 1.089 0.010 0.989 0.005 -JY1 H16 C04 single 1.089 0.010 0.989 0.005 -JY1 H17 C04 single 1.089 0.010 0.989 0.005 -JY1 H18 C05 single 1.089 0.010 0.989 0.005 -JY1 H19 C05 single 1.089 0.010 0.989 0.005 -JY1 H20 C06 single 1.089 0.010 0.989 0.005 -JY1 H21 C06 single 1.089 0.010 0.989 0.005 -JY1 H22 C06 single 1.089 0.010 0.989 0.005 -JY1 H23 C07 single 1.089 0.010 0.989 0.005 -JY1 H24 C07 single 1.089 0.010 0.989 0.005 -JY1 H25 C07 single 1.089 0.010 0.989 0.005 -JY1 H26 C09 single 1.089 0.010 0.989 0.005 -JY1 H27 C09 single 1.089 0.010 0.989 0.005 -JY1 H28 C19 single 1.089 0.010 0.989 0.005 -JY1 H29 C19 single 1.089 0.010 0.989 0.005 -JY1 H30 C20 single 1.089 0.010 0.989 0.005 -JY1 H31 C20 single 1.089 0.010 0.989 0.005 -JY1 H32 C24 single 1.089 0.010 0.989 0.005 -JY1 H33 C24 single 1.089 0.010 0.989 0.005 -JY1 H34 C25 single 1.089 0.010 0.989 0.005 -JY1 H35 C25 single 1.089 0.010 0.989 0.005 -JY1 H36 C29 single 1.089 0.010 0.989 0.005 -JY1 H37 C29 single 1.089 0.010 0.989 0.005 -JY1 H38 C30 single 1.089 0.010 0.989 0.005 -JY1 H39 C30 single 1.089 0.010 0.989 0.005 -JY1 H40 C30 single 1.089 0.010 0.989 0.005 -JY1 H41 C31 single 1.089 0.010 0.989 0.005 -JY1 H42 C31 single 1.089 0.010 0.989 0.005 -JY1 H43 C32 single 1.089 0.010 0.989 0.005 -JY1 H44 C32 single 1.089 0.010 0.989 0.005 -JY1 H45 C32 single 1.089 0.010 0.989 0.005 -JY1 H46 C33 single 1.089 0.010 0.989 0.005 -JY1 H47 C33 single 1.089 0.010 0.989 0.005 -JY1 H48 C35 single 1.089 0.010 0.989 0.005 -JY1 H49 C35 single 1.089 0.010 0.989 0.005 -JY1 H50 C35 single 1.089 0.010 0.989 0.005 -JY1 H51 C37 single 1.089 0.010 0.989 0.005 -JY1 H52 C37 single 1.089 0.010 0.989 0.005 -JY1 H53 C38 single 1.089 0.010 0.989 0.005 -JY1 H54 C38 single 1.089 0.010 0.989 0.005 -JY1 H55 C38 single 1.089 0.010 0.989 0.005 -JY1 H56 C39 single 1.089 0.010 0.989 0.005 -JY1 H57 C39 single 1.089 0.010 0.989 0.005 -JY1 H58 C40 single 1.089 0.010 0.989 0.005 -JY1 H59 C40 single 1.089 0.010 0.989 0.005 -JY1 H60 C40 single 1.089 0.010 0.989 0.005 -JY1 H61 C41 single 1.089 0.010 0.989 0.005 -JY1 H62 C41 single 1.089 0.010 0.989 0.005 -JY1 H63 C45 single 1.089 0.010 0.989 0.005 -JY1 H64 C45 single 1.089 0.010 0.989 0.005 -JY1 H65 C46 single 1.089 0.010 0.989 0.005 -JY1 H66 C46 single 1.089 0.010 0.989 0.005 -JY1 H67 C50 single 1.089 0.010 0.989 0.005 -JY1 H68 C50 single 1.089 0.010 0.989 0.005 -JY1 H69 C51 single 1.089 0.010 0.989 0.005 -JY1 H70 C51 single 1.089 0.010 0.989 0.005 -JY1 H71 N08 single 1.036 0.016 0.914 0.007 -JY1 H73 N18 single 1.016 0.010 0.899 0.007 -JY1 H74 N34 single 1.036 0.016 0.914 0.007 -JY1 H76 N44 single 1.016 0.010 0.899 0.007 -JY1 H72 P28 single 1.284 0.020 1.284 0.020 -JY1 H75 P02 single 1.284 0.020 1.284 0.020 -JY1 H77 P10 single 1.284 0.020 1.284 0.020 -JY1 H78 P36 single 1.284 0.020 1.284 0.020 +JY1 P02 RH01 SING n 2.29 0.06 2.29 0.06 +JY1 P10 RH01 SING n 2.29 0.06 2.29 0.06 +JY1 P28 RH01 SING n 2.29 0.06 2.29 0.06 +JY1 P36 RH01 SING n 2.29 0.06 2.29 0.06 +JY1 C11 C12 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C11 P10 SINGLE n 1.843 0.0200 1.843 0.0200 +JY1 C13 C14 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C13 P10 SINGLE n 1.843 0.0200 1.843 0.0200 +JY1 C15 C16 SINGLE n 1.518 0.0119 1.518 0.0119 +JY1 C03 C04 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C03 P02 SINGLE n 1.844 0.0200 1.844 0.0200 +JY1 C05 C06 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C05 P02 SINGLE n 1.844 0.0200 1.844 0.0200 +JY1 C07 P02 SINGLE n 1.830 0.0160 1.830 0.0160 +JY1 C09 P10 SINGLE n 1.859 0.0162 1.859 0.0162 +JY1 C16 N18 SINGLE n 1.338 0.0100 1.338 0.0100 +JY1 C16 O17 DOUBLE n 1.234 0.0183 1.234 0.0183 +JY1 C19 C20 SINGLE n 1.516 0.0100 1.516 0.0100 +JY1 C19 N18 SINGLE n 1.451 0.0100 1.451 0.0100 +JY1 C20 N21 SINGLE n 1.461 0.0100 1.461 0.0100 +JY1 C22 C24 SINGLE n 1.500 0.0100 1.500 0.0100 +JY1 C22 N21 SINGLE n 1.382 0.0100 1.382 0.0100 +JY1 C22 O23 DOUBLE n 1.232 0.0175 1.232 0.0175 +JY1 C24 C25 SINGLE n 1.514 0.0100 1.514 0.0100 +JY1 C25 C26 SINGLE n 1.500 0.0100 1.500 0.0100 +JY1 C26 N21 SINGLE n 1.382 0.0100 1.382 0.0100 +JY1 C26 O27 DOUBLE n 1.232 0.0175 1.232 0.0175 +JY1 C29 C30 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C29 P28 SINGLE n 1.843 0.0200 1.843 0.0200 +JY1 C31 C32 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C31 P28 SINGLE n 1.843 0.0200 1.843 0.0200 +JY1 C33 P28 SINGLE n 1.859 0.0162 1.859 0.0162 +JY1 C35 P36 SINGLE n 1.830 0.0160 1.830 0.0160 +JY1 C37 C38 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C37 P36 SINGLE n 1.844 0.0200 1.844 0.0200 +JY1 C39 C40 SINGLE n 1.503 0.0200 1.503 0.0200 +JY1 C39 P36 SINGLE n 1.844 0.0200 1.844 0.0200 +JY1 C41 C42 SINGLE n 1.518 0.0119 1.518 0.0119 +JY1 C42 N44 SINGLE n 1.338 0.0100 1.338 0.0100 +JY1 C42 O43 DOUBLE n 1.234 0.0183 1.234 0.0183 +JY1 C45 C46 SINGLE n 1.516 0.0100 1.516 0.0100 +JY1 C45 N44 SINGLE n 1.451 0.0100 1.451 0.0100 +JY1 C46 N47 SINGLE n 1.461 0.0100 1.461 0.0100 +JY1 C48 C50 SINGLE n 1.500 0.0100 1.500 0.0100 +JY1 C48 N47 SINGLE n 1.382 0.0100 1.382 0.0100 +JY1 C48 O49 DOUBLE n 1.232 0.0175 1.232 0.0175 +JY1 C50 C51 SINGLE n 1.514 0.0100 1.514 0.0100 +JY1 C51 C52 SINGLE n 1.500 0.0100 1.500 0.0100 +JY1 C52 N47 SINGLE n 1.382 0.0100 1.382 0.0100 +JY1 C52 O53 DOUBLE n 1.232 0.0175 1.232 0.0175 +JY1 C09 N08 SINGLE n 1.465 0.0157 1.465 0.0157 +JY1 C15 N08 SINGLE n 1.461 0.0133 1.461 0.0133 +JY1 C33 N34 SINGLE n 1.465 0.0157 1.465 0.0157 +JY1 C41 N34 SINGLE n 1.461 0.0133 1.461 0.0133 +JY1 C11 H1 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C11 H2 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C12 H3 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C12 H4 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C12 H5 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C13 H6 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C13 H7 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C14 H8 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C14 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C14 H10 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C15 H11 SINGLE n 1.092 0.0100 0.976 0.0135 +JY1 C15 H12 SINGLE n 1.092 0.0100 0.976 0.0135 +JY1 C03 H13 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C03 H14 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C04 H15 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C04 H16 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C04 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C05 H18 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C05 H19 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C06 H20 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C06 H21 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C06 H22 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C07 H23 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C07 H24 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C07 H25 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C09 H26 SINGLE n 1.092 0.0100 0.979 0.0200 +JY1 C09 H27 SINGLE n 1.092 0.0100 0.979 0.0200 +JY1 C19 H28 SINGLE n 1.092 0.0100 0.982 0.0100 +JY1 C19 H29 SINGLE n 1.092 0.0100 0.982 0.0100 +JY1 C20 H30 SINGLE n 1.092 0.0100 0.981 0.0121 +JY1 C20 H31 SINGLE n 1.092 0.0100 0.981 0.0121 +JY1 C24 H32 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C24 H33 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C25 H34 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C25 H35 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C29 H36 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C29 H37 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C30 H38 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C30 H39 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C30 H40 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C31 H41 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C31 H42 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C32 H43 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C32 H44 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C32 H45 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C33 H46 SINGLE n 1.092 0.0100 0.979 0.0200 +JY1 C33 H47 SINGLE n 1.092 0.0100 0.979 0.0200 +JY1 C35 H48 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C35 H49 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C35 H50 SINGLE n 1.092 0.0100 0.973 0.0124 +JY1 C37 H51 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C37 H52 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C38 H53 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C38 H54 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C38 H55 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C39 H56 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C39 H57 SINGLE n 1.092 0.0100 0.964 0.0200 +JY1 C40 H58 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C40 H59 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C40 H60 SINGLE n 1.092 0.0100 0.976 0.0140 +JY1 C41 H61 SINGLE n 1.092 0.0100 0.976 0.0135 +JY1 C41 H62 SINGLE n 1.092 0.0100 0.976 0.0135 +JY1 C45 H63 SINGLE n 1.092 0.0100 0.982 0.0100 +JY1 C45 H64 SINGLE n 1.092 0.0100 0.982 0.0100 +JY1 C46 H65 SINGLE n 1.092 0.0100 0.981 0.0121 +JY1 C46 H66 SINGLE n 1.092 0.0100 0.981 0.0121 +JY1 C50 H67 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C50 H68 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C51 H69 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 C51 H70 SINGLE n 1.092 0.0100 0.973 0.0180 +JY1 N08 H71 SINGLE n 1.018 0.0520 0.885 0.0200 +JY1 N18 H73 SINGLE n 1.013 0.0120 0.874 0.0200 +JY1 N34 H74 SINGLE n 1.018 0.0520 0.885 0.0200 +JY1 N44 H76 SINGLE n 1.013 0.0120 0.874 0.0200 loop_ _chem_comp_angle.comp_id @@ -440,268 +566,240 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JY1 O53 C52 C51 125.401 3.000 -JY1 O53 C52 N47 125.406 3.000 -JY1 C51 C52 N47 109.193 3.000 -JY1 C52 C51 H69 110.596 3.000 -JY1 C52 C51 H70 110.614 3.000 -JY1 C52 C51 C50 103.540 3.000 -JY1 H69 C51 H70 110.633 3.000 -JY1 H69 C51 C50 110.635 3.000 -JY1 H70 C51 C50 110.627 3.000 -JY1 C51 C50 H68 110.596 3.000 -JY1 C51 C50 H67 110.567 3.000 -JY1 C51 C50 C48 103.553 3.000 -JY1 H68 C50 H67 110.671 3.000 -JY1 H68 C50 C48 110.627 3.000 -JY1 H67 C50 C48 110.629 3.000 -JY1 C52 N47 C48 114.457 3.000 -JY1 C52 N47 C46 122.731 3.000 -JY1 C48 N47 C46 122.812 3.000 -JY1 N47 C48 O49 125.411 3.000 -JY1 N47 C48 C50 109.257 3.000 -JY1 O49 C48 C50 125.332 3.000 -JY1 N47 C46 H65 109.472 3.000 -JY1 N47 C46 H66 109.517 3.000 -JY1 N47 C46 C45 109.502 3.000 -JY1 H65 C46 H66 109.460 3.000 -JY1 H65 C46 C45 109.411 3.000 -JY1 H66 C46 C45 109.465 3.000 -JY1 C46 C45 H63 109.428 3.000 -JY1 C46 C45 H64 109.411 3.000 -JY1 C46 C45 N44 109.468 3.000 -JY1 H63 C45 H64 109.510 3.000 -JY1 H63 C45 N44 109.508 3.000 -JY1 H64 C45 N44 109.503 3.000 -JY1 C45 N44 H76 120.053 3.000 -JY1 C45 N44 C42 119.999 3.000 -JY1 H76 N44 C42 119.948 3.000 -JY1 N44 C42 O43 120.008 3.000 -JY1 N44 C42 C41 120.025 3.000 -JY1 O43 C42 C41 119.967 3.000 -JY1 C42 C41 H61 109.465 3.000 -JY1 C42 C41 H62 109.466 3.000 -JY1 C42 C41 N34 109.465 3.000 -JY1 H61 C41 H62 109.455 3.000 -JY1 H61 C41 N34 109.495 3.000 -JY1 H62 C41 N34 109.482 3.000 -JY1 C41 N34 H74 111.030 3.000 -JY1 C41 N34 C33 111.015 3.000 -JY1 H74 N34 C33 110.955 3.000 -JY1 N34 C33 H46 109.456 3.000 -JY1 N34 C33 H47 109.420 3.000 -JY1 N34 C33 P28 109.484 3.000 -JY1 H46 C33 H47 109.445 3.000 -JY1 H46 C33 P28 109.518 3.000 -JY1 H47 C33 P28 109.505 3.000 -JY1 C33 P28 H72 90.006 3.000 -JY1 C33 P28 C29 120.015 3.000 -JY1 C33 P28 C31 90.015 3.000 -JY1 C33 P28 RH01 119.988 3.000 -JY1 H72 P28 C29 89.988 3.000 -JY1 H72 P28 C31 179.960 3.000 -JY1 C29 P28 C31 90.029 3.000 -JY1 H72 P28 RH01 89.992 3.000 -JY1 C29 P28 RH01 119.997 3.000 -JY1 C31 P28 RH01 89.970 3.000 -JY1 P28 C29 H36 109.460 3.000 -JY1 P28 C29 H37 109.450 3.000 -JY1 P28 C29 C30 109.482 3.000 -JY1 H36 C29 H37 109.460 3.000 -JY1 H36 C29 C30 109.493 3.000 -JY1 H37 C29 C30 109.483 3.000 -JY1 C29 C30 H40 109.468 3.000 -JY1 C29 C30 H39 109.493 3.000 -JY1 C29 C30 H38 109.495 3.000 -JY1 H40 C30 H39 109.498 3.000 -JY1 H40 C30 H38 109.466 3.000 -JY1 H39 C30 H38 109.407 3.000 -JY1 P28 C31 H41 109.508 3.000 -JY1 P28 C31 H42 109.457 3.000 -JY1 P28 C31 C32 109.492 3.000 -JY1 H41 C31 H42 109.447 3.000 -JY1 H41 C31 C32 109.475 3.000 -JY1 H42 C31 C32 109.449 3.000 -JY1 C31 C32 H45 109.477 3.000 -JY1 C31 C32 H44 109.455 3.000 -JY1 C31 C32 H43 109.471 3.000 -JY1 H45 C32 H44 109.438 3.000 -JY1 H45 C32 H43 109.469 3.000 -JY1 H44 C32 H43 109.518 3.000 -JY1 P28 RH01 P02 109.484 3.000 -JY1 P28 RH01 P36 109.476 3.000 -JY1 P28 RH01 P10 109.468 3.000 -JY1 P02 RH01 P36 109.479 3.000 -JY1 P02 RH01 P10 109.464 3.000 -JY1 P36 RH01 P10 109.457 3.000 -JY1 RH01 P02 H75 179.980 3.000 -JY1 RH01 P02 C07 90.010 3.000 -JY1 RH01 P02 C05 90.018 3.000 -JY1 RH01 P02 C03 90.014 3.000 -JY1 H75 P02 C07 89.986 3.000 -JY1 H75 P02 C05 89.990 3.000 -JY1 C07 P02 C05 119.988 3.000 -JY1 H75 P02 C03 89.983 3.000 -JY1 C07 P02 C03 120.001 3.000 -JY1 C05 P02 C03 120.012 3.000 -JY1 P02 C07 H25 109.466 3.000 -JY1 P02 C07 H24 109.484 3.000 -JY1 P02 C07 H23 109.449 3.000 -JY1 H25 C07 H24 109.444 3.000 -JY1 H25 C07 H23 109.524 3.000 -JY1 H24 C07 H23 109.461 3.000 -JY1 P02 C05 H18 109.498 3.000 -JY1 P02 C05 H19 109.427 3.000 -JY1 P02 C05 C06 109.474 3.000 -JY1 H18 C05 H19 109.447 3.000 -JY1 H18 C05 C06 109.508 3.000 -JY1 H19 C05 C06 109.473 3.000 -JY1 C05 C06 H22 109.449 3.000 -JY1 C05 C06 H21 109.467 3.000 -JY1 C05 C06 H20 109.473 3.000 -JY1 H22 C06 H21 109.455 3.000 -JY1 H22 C06 H20 109.523 3.000 -JY1 H21 C06 H20 109.461 3.000 -JY1 P02 C03 H13 109.450 3.000 -JY1 P02 C03 H14 109.483 3.000 -JY1 P02 C03 C04 109.469 3.000 -JY1 H13 C03 H14 109.437 3.000 -JY1 H13 C03 C04 109.494 3.000 -JY1 H14 C03 C04 109.496 3.000 -JY1 C03 C04 H17 109.448 3.000 -JY1 C03 C04 H16 109.474 3.000 -JY1 C03 C04 H15 109.443 3.000 -JY1 H17 C04 H16 109.542 3.000 -JY1 H17 C04 H15 109.466 3.000 -JY1 H16 C04 H15 109.455 3.000 -JY1 RH01 P36 H78 119.987 3.000 -JY1 RH01 P36 C39 119.998 3.000 -JY1 RH01 P36 C37 90.010 3.000 -JY1 RH01 P36 C35 89.965 3.000 -JY1 H78 P36 C39 120.015 3.000 -JY1 H78 P36 C37 90.028 3.000 -JY1 C39 P36 C37 90.036 3.000 -JY1 H78 P36 C35 89.991 3.000 -JY1 C39 P36 C35 89.969 3.000 -JY1 C37 P36 C35 179.980 3.000 -JY1 P36 C39 H56 109.525 3.000 -JY1 P36 C39 H57 109.421 3.000 -JY1 P36 C39 C40 109.465 3.000 -JY1 H56 C39 H57 109.492 3.000 -JY1 H56 C39 C40 109.473 3.000 -JY1 H57 C39 C40 109.452 3.000 -JY1 C39 C40 H60 109.490 3.000 -JY1 C39 C40 H59 109.497 3.000 -JY1 C39 C40 H58 109.425 3.000 -JY1 H60 C40 H59 109.485 3.000 -JY1 H60 C40 H58 109.493 3.000 -JY1 H59 C40 H58 109.438 3.000 -JY1 P36 C37 H51 109.469 3.000 -JY1 P36 C37 H52 109.444 3.000 -JY1 P36 C37 C38 109.465 3.000 -JY1 H51 C37 H52 109.486 3.000 -JY1 H51 C37 C38 109.482 3.000 -JY1 H52 C37 C38 109.482 3.000 -JY1 C37 C38 H55 109.438 3.000 -JY1 C37 C38 H54 109.463 3.000 -JY1 C37 C38 H53 109.489 3.000 -JY1 H55 C38 H54 109.455 3.000 -JY1 H55 C38 H53 109.495 3.000 -JY1 H54 C38 H53 109.487 3.000 -JY1 P36 C35 H50 109.459 3.000 -JY1 P36 C35 H49 109.438 3.000 -JY1 P36 C35 H48 109.469 3.000 -JY1 H50 C35 H49 109.458 3.000 -JY1 H50 C35 H48 109.560 3.000 -JY1 H49 C35 H48 109.443 3.000 -JY1 RH01 P10 H77 90.042 3.000 -JY1 RH01 P10 C11 90.011 3.000 -JY1 RH01 P10 C13 120.014 3.000 -JY1 RH01 P10 C09 120.015 3.000 -JY1 H77 P10 C11 179.941 3.000 -JY1 H77 P10 C13 89.983 3.000 -JY1 C11 P10 C13 89.957 3.000 -JY1 H77 P10 C09 90.024 3.000 -JY1 C11 P10 C09 89.983 3.000 -JY1 C13 P10 C09 119.970 3.000 -JY1 P10 C11 H1 109.506 3.000 -JY1 P10 C11 H2 109.493 3.000 -JY1 P10 C11 C12 109.450 3.000 -JY1 H1 C11 H2 109.464 3.000 -JY1 H1 C11 C12 109.449 3.000 -JY1 H2 C11 C12 109.466 3.000 -JY1 C11 C12 H5 109.488 3.000 -JY1 C11 C12 H4 109.470 3.000 -JY1 C11 C12 H3 109.466 3.000 -JY1 H5 C12 H4 109.425 3.000 -JY1 H5 C12 H3 109.481 3.000 -JY1 H4 C12 H3 109.497 3.000 -JY1 P10 C13 H6 109.487 3.000 -JY1 P10 C13 H7 109.442 3.000 -JY1 P10 C13 C14 109.449 3.000 -JY1 H6 C13 H7 109.468 3.000 -JY1 H6 C13 C14 109.516 3.000 -JY1 H7 C13 C14 109.466 3.000 -JY1 C13 C14 H10 109.485 3.000 -JY1 C13 C14 H9 109.470 3.000 -JY1 C13 C14 H8 109.466 3.000 -JY1 H10 C14 H9 109.438 3.000 -JY1 H10 C14 H8 109.440 3.000 -JY1 H9 C14 H8 109.529 3.000 -JY1 P10 C09 H26 109.444 3.000 -JY1 P10 C09 H27 109.487 3.000 -JY1 P10 C09 N08 109.478 3.000 -JY1 H26 C09 H27 109.482 3.000 -JY1 H26 C09 N08 109.440 3.000 -JY1 H27 C09 N08 109.497 3.000 -JY1 C09 N08 H71 111.003 3.000 -JY1 C09 N08 C15 110.978 3.000 -JY1 H71 N08 C15 111.021 3.000 -JY1 N08 C15 H11 109.466 3.000 -JY1 N08 C15 H12 109.469 3.000 -JY1 N08 C15 C16 109.510 3.000 -JY1 H11 C15 H12 109.453 3.000 -JY1 H11 C15 C16 109.470 3.000 -JY1 H12 C15 C16 109.459 3.000 -JY1 C15 C16 O17 119.913 3.000 -JY1 C15 C16 N18 120.034 3.000 -JY1 O17 C16 N18 120.054 3.000 -JY1 C16 N18 H73 120.002 3.000 -JY1 C16 N18 C19 120.002 3.000 -JY1 H73 N18 C19 119.996 3.000 -JY1 N18 C19 H28 109.439 3.000 -JY1 N18 C19 H29 109.456 3.000 -JY1 N18 C19 C20 109.460 3.000 -JY1 H28 C19 H29 109.451 3.000 -JY1 H28 C19 C20 109.473 3.000 -JY1 H29 C19 C20 109.547 3.000 -JY1 C19 C20 H30 109.475 3.000 -JY1 C19 C20 H31 109.446 3.000 -JY1 C19 C20 N21 109.460 3.000 -JY1 H30 C20 H31 109.499 3.000 -JY1 H30 C20 N21 109.479 3.000 -JY1 H31 C20 N21 109.468 3.000 -JY1 C20 N21 C22 122.789 3.000 -JY1 C20 N21 C26 122.766 3.000 -JY1 C22 N21 C26 114.445 3.000 -JY1 N21 C22 O23 125.406 3.000 -JY1 N21 C22 C24 109.260 3.000 -JY1 O23 C22 C24 125.334 3.000 -JY1 N21 C26 O27 125.353 3.000 -JY1 N21 C26 C25 109.223 3.000 -JY1 O27 C26 C25 125.424 3.000 -JY1 C26 C25 H34 110.610 3.000 -JY1 C26 C25 H35 110.662 3.000 -JY1 C26 C25 C24 103.563 3.000 -JY1 H34 C25 H35 110.642 3.000 -JY1 H34 C25 C24 110.572 3.000 -JY1 H35 C25 C24 110.595 3.000 -JY1 C25 C24 H33 110.590 3.000 -JY1 C25 C24 H32 110.618 3.000 -JY1 C25 C24 C22 103.510 3.000 -JY1 H33 C24 H32 110.676 3.000 -JY1 H33 C24 C22 110.624 3.000 -JY1 H32 C24 C22 110.622 3.000 +JY1 C12 C11 P10 113.902 1.50 +JY1 C12 C11 H1 108.937 3.00 +JY1 C12 C11 H2 108.937 3.00 +JY1 P10 C11 H1 108.773 2.33 +JY1 P10 C11 H2 108.773 2.33 +JY1 H1 C11 H2 109.680 3.00 +JY1 C11 C12 H3 109.701 2.03 +JY1 C11 C12 H4 109.701 2.03 +JY1 C11 C12 H5 109.701 2.03 +JY1 H3 C12 H4 109.374 1.50 +JY1 H3 C12 H5 109.374 1.50 +JY1 H4 C12 H5 109.374 1.50 +JY1 C14 C13 P10 113.902 1.50 +JY1 C14 C13 H6 108.937 3.00 +JY1 C14 C13 H7 108.937 3.00 +JY1 P10 C13 H6 108.773 2.33 +JY1 P10 C13 H7 108.773 2.33 +JY1 H6 C13 H7 109.680 3.00 +JY1 C13 C14 H8 109.701 2.03 +JY1 C13 C14 H9 109.701 2.03 +JY1 C13 C14 H10 109.701 2.03 +JY1 H8 C14 H9 109.374 1.50 +JY1 H8 C14 H10 109.374 1.50 +JY1 H9 C14 H10 109.374 1.50 +JY1 C16 C15 N08 112.035 3.00 +JY1 C16 C15 H11 108.839 1.76 +JY1 C16 C15 H12 108.839 1.76 +JY1 N08 C15 H11 108.936 1.50 +JY1 N08 C15 H12 108.936 1.50 +JY1 H11 C15 H12 107.977 1.96 +JY1 C04 C03 P02 113.902 1.50 +JY1 C04 C03 H13 108.937 3.00 +JY1 C04 C03 H14 108.937 3.00 +JY1 P02 C03 H13 108.773 2.33 +JY1 P02 C03 H14 108.773 2.33 +JY1 H13 C03 H14 109.680 3.00 +JY1 C03 C04 H15 109.701 2.03 +JY1 C03 C04 H16 109.701 2.03 +JY1 C03 C04 H17 109.701 2.03 +JY1 H15 C04 H16 109.374 1.50 +JY1 H15 C04 H17 109.374 1.50 +JY1 H16 C04 H17 109.374 1.50 +JY1 C06 C05 P02 113.902 1.50 +JY1 C06 C05 H18 108.937 3.00 +JY1 C06 C05 H19 108.937 3.00 +JY1 P02 C05 H18 108.773 2.33 +JY1 P02 C05 H19 108.773 2.33 +JY1 H18 C05 H19 109.680 3.00 +JY1 C05 C06 H20 109.701 2.03 +JY1 C05 C06 H21 109.701 2.03 +JY1 C05 C06 H22 109.701 2.03 +JY1 H20 C06 H21 109.374 1.50 +JY1 H20 C06 H22 109.374 1.50 +JY1 H21 C06 H22 109.374 1.50 +JY1 P02 C07 H23 109.478 1.50 +JY1 P02 C07 H24 109.478 1.50 +JY1 P02 C07 H25 109.478 1.50 +JY1 H23 C07 H24 109.429 1.59 +JY1 H23 C07 H25 109.429 1.59 +JY1 H24 C07 H25 109.429 1.59 +JY1 P10 C09 N08 114.541 3.00 +JY1 P10 C09 H26 108.106 3.00 +JY1 P10 C09 H27 108.106 3.00 +JY1 N08 C09 H26 109.064 1.50 +JY1 N08 C09 H27 109.064 1.50 +JY1 H26 C09 H27 108.136 1.50 +JY1 C15 C16 N18 115.829 1.85 +JY1 C15 C16 O17 121.030 1.56 +JY1 N18 C16 O17 123.141 1.50 +JY1 C20 C19 N18 112.837 1.50 +JY1 C20 C19 H28 109.296 1.50 +JY1 C20 C19 H29 109.296 1.50 +JY1 N18 C19 H28 109.259 1.50 +JY1 N18 C19 H29 109.259 1.50 +JY1 H28 C19 H29 107.963 1.50 +JY1 C19 C20 N21 112.242 1.50 +JY1 C19 C20 H30 109.134 1.50 +JY1 C19 C20 H31 109.134 1.50 +JY1 N21 C20 H30 109.234 1.50 +JY1 N21 C20 H31 109.234 1.50 +JY1 H30 C20 H31 107.923 1.50 +JY1 C24 C22 N21 108.611 1.50 +JY1 C24 C22 O23 127.179 2.53 +JY1 N21 C22 O23 124.210 1.50 +JY1 C22 C24 C25 105.304 1.50 +JY1 C22 C24 H32 110.633 1.50 +JY1 C22 C24 H33 110.633 1.50 +JY1 C25 C24 H32 110.857 1.50 +JY1 C25 C24 H33 110.857 1.50 +JY1 H32 C24 H33 108.814 1.50 +JY1 C24 C25 C26 105.304 1.50 +JY1 C24 C25 H34 110.857 1.50 +JY1 C24 C25 H35 110.857 1.50 +JY1 C26 C25 H34 110.633 1.50 +JY1 C26 C25 H35 110.633 1.50 +JY1 H34 C25 H35 108.814 1.50 +JY1 C25 C26 N21 108.611 1.50 +JY1 C25 C26 O27 127.179 2.53 +JY1 N21 C26 O27 124.210 1.50 +JY1 C30 C29 P28 113.902 1.50 +JY1 C30 C29 H36 108.937 3.00 +JY1 C30 C29 H37 108.937 3.00 +JY1 P28 C29 H36 108.773 2.33 +JY1 P28 C29 H37 108.773 2.33 +JY1 H36 C29 H37 109.680 3.00 +JY1 C29 C30 H38 109.701 2.03 +JY1 C29 C30 H39 109.701 2.03 +JY1 C29 C30 H40 109.701 2.03 +JY1 H38 C30 H39 109.374 1.50 +JY1 H38 C30 H40 109.374 1.50 +JY1 H39 C30 H40 109.374 1.50 +JY1 C32 C31 P28 113.902 1.50 +JY1 C32 C31 H41 108.937 3.00 +JY1 C32 C31 H42 108.937 3.00 +JY1 P28 C31 H41 108.773 2.33 +JY1 P28 C31 H42 108.773 2.33 +JY1 H41 C31 H42 109.680 3.00 +JY1 C31 C32 H43 109.701 2.03 +JY1 C31 C32 H44 109.701 2.03 +JY1 C31 C32 H45 109.701 2.03 +JY1 H43 C32 H44 109.374 1.50 +JY1 H43 C32 H45 109.374 1.50 +JY1 H44 C32 H45 109.374 1.50 +JY1 P28 C33 N34 114.541 3.00 +JY1 P28 C33 H46 108.106 3.00 +JY1 P28 C33 H47 108.106 3.00 +JY1 N34 C33 H46 109.064 1.50 +JY1 N34 C33 H47 109.064 1.50 +JY1 H46 C33 H47 108.136 1.50 +JY1 P36 C35 H48 109.478 1.50 +JY1 P36 C35 H49 109.478 1.50 +JY1 P36 C35 H50 109.478 1.50 +JY1 H48 C35 H49 109.429 1.59 +JY1 H48 C35 H50 109.429 1.59 +JY1 H49 C35 H50 109.429 1.59 +JY1 C38 C37 P36 113.902 1.50 +JY1 C38 C37 H51 108.937 3.00 +JY1 C38 C37 H52 108.937 3.00 +JY1 P36 C37 H51 108.773 2.33 +JY1 P36 C37 H52 108.773 2.33 +JY1 H51 C37 H52 109.680 3.00 +JY1 C37 C38 H53 109.701 2.03 +JY1 C37 C38 H54 109.701 2.03 +JY1 C37 C38 H55 109.701 2.03 +JY1 H53 C38 H54 109.374 1.50 +JY1 H53 C38 H55 109.374 1.50 +JY1 H54 C38 H55 109.374 1.50 +JY1 C40 C39 P36 113.902 1.50 +JY1 C40 C39 H56 108.937 3.00 +JY1 C40 C39 H57 108.937 3.00 +JY1 P36 C39 H56 108.773 2.33 +JY1 P36 C39 H57 108.773 2.33 +JY1 H56 C39 H57 109.680 3.00 +JY1 C39 C40 H58 109.701 2.03 +JY1 C39 C40 H59 109.701 2.03 +JY1 C39 C40 H60 109.701 2.03 +JY1 H58 C40 H59 109.374 1.50 +JY1 H58 C40 H60 109.374 1.50 +JY1 H59 C40 H60 109.374 1.50 +JY1 C42 C41 N34 112.035 3.00 +JY1 C42 C41 H61 108.839 1.76 +JY1 C42 C41 H62 108.839 1.76 +JY1 N34 C41 H61 108.936 1.50 +JY1 N34 C41 H62 108.936 1.50 +JY1 H61 C41 H62 107.977 1.96 +JY1 C41 C42 N44 115.829 1.85 +JY1 C41 C42 O43 121.030 1.56 +JY1 N44 C42 O43 123.141 1.50 +JY1 C46 C45 N44 112.837 1.50 +JY1 C46 C45 H63 109.296 1.50 +JY1 C46 C45 H64 109.296 1.50 +JY1 N44 C45 H63 109.259 1.50 +JY1 N44 C45 H64 109.259 1.50 +JY1 H63 C45 H64 107.963 1.50 +JY1 C45 C46 N47 112.242 1.50 +JY1 C45 C46 H65 109.134 1.50 +JY1 C45 C46 H66 109.134 1.50 +JY1 N47 C46 H65 109.234 1.50 +JY1 N47 C46 H66 109.234 1.50 +JY1 H65 C46 H66 107.923 1.50 +JY1 C50 C48 N47 108.611 1.50 +JY1 C50 C48 O49 127.179 2.53 +JY1 N47 C48 O49 124.210 1.50 +JY1 C48 C50 C51 105.304 1.50 +JY1 C48 C50 H67 110.633 1.50 +JY1 C48 C50 H68 110.633 1.50 +JY1 C51 C50 H67 110.857 1.50 +JY1 C51 C50 H68 110.857 1.50 +JY1 H67 C50 H68 108.814 1.50 +JY1 C50 C51 C52 105.304 1.50 +JY1 C50 C51 H69 110.857 1.50 +JY1 C50 C51 H70 110.857 1.50 +JY1 C52 C51 H69 110.633 1.50 +JY1 C52 C51 H70 110.633 1.50 +JY1 H69 C51 H70 108.814 1.50 +JY1 C51 C52 N47 108.611 1.50 +JY1 C51 C52 O53 127.179 2.53 +JY1 N47 C52 O53 124.210 1.50 +JY1 C09 N08 C15 112.338 1.50 +JY1 C09 N08 H71 111.099 3.00 +JY1 C15 N08 H71 109.450 3.00 +JY1 C16 N18 C19 122.487 3.00 +JY1 C16 N18 H73 118.420 2.01 +JY1 C19 N18 H73 119.092 1.50 +JY1 C20 N21 C22 123.256 3.00 +JY1 C20 N21 C26 123.256 3.00 +JY1 C22 N21 C26 113.488 1.50 +JY1 C33 N34 C41 112.338 1.50 +JY1 C33 N34 H74 111.099 3.00 +JY1 C41 N34 H74 109.450 3.00 +JY1 C42 N44 C45 122.487 3.00 +JY1 C42 N44 H76 118.420 2.01 +JY1 C45 N44 H76 119.092 1.50 +JY1 C46 N47 C48 123.256 3.00 +JY1 C46 N47 C52 123.256 3.00 +JY1 C48 N47 C52 113.488 1.50 +JY1 C03 P02 C05 104.697 3.00 +JY1 C03 P02 C07 99.309 3.00 +JY1 C05 P02 C07 99.309 3.00 +JY1 C11 P10 C13 104.697 3.00 +JY1 C11 P10 C09 102.667 3.00 +JY1 C13 P10 C09 102.667 3.00 +JY1 C29 P28 C31 104.697 3.00 +JY1 C29 P28 C33 102.667 3.00 +JY1 C31 P28 C33 102.667 3.00 +JY1 C35 P36 C37 99.309 3.00 +JY1 C35 P36 C39 99.309 3.00 +JY1 C37 P36 C39 104.697 3.00 +JY1 P02 RH01 P10 109.471 5.0 +JY1 P02 RH01 P36 109.471 5.0 +JY1 P02 RH01 P28 109.471 5.0 +JY1 P10 RH01 P36 109.471 5.0 +JY1 P10 RH01 P28 109.471 5.0 +JY1 P36 RH01 P28 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -713,54 +811,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JY1 var_1 O53 C52 C51 C50 179.972 20.000 3 -JY1 var_2 C52 C51 C50 C48 0.000 20.000 3 -JY1 var_3 O53 C52 N47 C46 -0.044 20.000 2 -JY1 var_4 C52 N47 C48 O49 -179.768 20.000 2 -JY1 var_5 N47 C48 C50 C51 0.000 20.000 3 -JY1 var_6 C52 N47 C46 C45 -89.969 20.000 3 -JY1 var_7 N47 C46 C45 N44 180.000 20.000 3 -JY1 var_8 C46 C45 N44 C42 -179.972 20.000 3 -JY1 var_9 C45 N44 C42 C41 180.000 20.000 2 -JY1 var_10 N44 C42 C41 N34 180.000 20.000 3 -JY1 var_11 C42 C41 N34 C33 -174.979 20.000 3 -JY1 var_12 C41 N34 C33 P28 99.956 20.000 3 -JY1 var_13 N34 C33 P28 RH01 174.781 20.000 3 -JY1 var_14 C33 P28 C29 C30 89.984 20.000 3 -JY1 var_15 P28 C29 C30 H38 -59.956 20.000 3 -JY1 var_16 C33 P28 C31 C32 -43.442 20.000 3 -JY1 var_17 P28 C31 C32 H43 -169.997 20.000 3 -JY1 var_18 C33 P28 RH01 P10 173.920 20.000 3 -JY1 var_19 P28 RH01 P02 C03 -67.443 20.000 3 -JY1 var_20 RH01 P02 C07 H23 37.247 20.000 3 -JY1 var_21 RH01 P02 C05 C06 -176.602 20.000 3 -JY1 var_22 P02 C05 C06 H20 -60.009 20.000 3 -JY1 var_23 RH01 P02 C03 C04 87.947 20.000 3 -JY1 var_24 P02 C03 C04 H15 -68.543 20.000 3 -JY1 var_25 P28 RH01 P36 C35 6.970 20.000 3 -JY1 var_26 RH01 P36 C39 C40 -169.013 20.000 3 -JY1 var_27 P36 C39 C40 H58 -60.038 20.000 3 -JY1 var_28 RH01 P36 C37 C38 -76.161 20.000 3 -JY1 var_29 P36 C37 C38 H53 -56.691 20.000 3 -JY1 var_30 RH01 P36 C35 H48 55.046 20.000 3 -JY1 var_31 P28 RH01 P10 C09 175.486 20.000 3 -JY1 var_32 RH01 P10 C11 C12 80.415 20.000 3 -JY1 var_33 P10 C11 C12 H3 -80.050 20.000 3 -JY1 var_34 RH01 P10 C13 C14 -89.986 20.000 3 -JY1 var_35 P10 C13 C14 H8 -60.053 20.000 3 -JY1 var_36 RH01 P10 C09 N08 -175.011 20.000 3 -JY1 var_37 P10 C09 N08 C15 100.023 20.000 3 -JY1 var_38 C09 N08 C15 C16 -174.994 20.000 3 -JY1 var_39 N08 C15 C16 N18 180.000 20.000 3 -JY1 var_40 C15 C16 N18 C19 180.000 20.000 2 -JY1 var_41 C16 N18 C19 C20 179.944 20.000 3 -JY1 var_42 N18 C19 C20 N21 179.972 20.000 3 -JY1 var_43 C19 C20 N21 C26 -89.966 20.000 3 -JY1 var_44 C20 N21 C22 O23 0.326 20.000 2 -JY1 var_45 N21 C22 C24 C25 -0.028 20.000 3 -JY1 var_46 C20 N21 C26 C25 179.980 20.000 2 -JY1 var_47 N21 C26 C25 C24 -0.000 20.000 3 -JY1 var_48 C26 C25 C24 C22 0.028 20.000 3 +JY1 sp3_sp3_19 P10 C11 C12 H3 180.000 10.0 3 +JY1 sp3_sp3_28 C12 C11 P10 C13 180.000 10.0 3 +JY1 sp3_sp3_182 P10 C09 N08 C15 -60.000 10.0 3 +JY1 sp3_sp3_85 N08 C09 P10 C11 180.000 10.0 3 +JY1 sp2_sp2_9 C15 C16 N18 C19 180.000 5.0 2 +JY1 sp2_sp2_12 O17 C16 N18 H73 180.000 5.0 2 +JY1 sp3_sp3_91 N18 C19 C20 N21 180.000 10.0 3 +JY1 sp2_sp3_32 C16 N18 C19 C20 120.000 20.0 6 +JY1 sp2_sp3_38 C22 N21 C20 C19 -90.000 20.0 6 +JY1 sp2_sp3_4 O23 C22 C24 C25 180.000 20.0 6 +JY1 sp2_sp2_13 C24 C22 N21 C26 0.000 5.0 1 +JY1 sp2_sp2_16 O23 C22 N21 C20 0.000 5.0 1 +JY1 sp3_sp3_1 C22 C24 C25 C26 -60.000 10.0 3 +JY1 sp2_sp3_10 O27 C26 C25 C24 180.000 20.0 6 +JY1 sp2_sp2_1 C25 C26 N21 C22 0.000 5.0 1 +JY1 sp2_sp2_4 O27 C26 N21 C20 0.000 5.0 1 +JY1 sp3_sp3_100 P28 C29 C30 H38 180.000 10.0 3 +JY1 sp3_sp3_109 C30 C29 P28 C31 180.000 10.0 3 +JY1 sp3_sp3_115 P28 C31 C32 H43 180.000 10.0 3 +JY1 sp3_sp3_124 C32 C31 P28 C29 180.000 10.0 3 +JY1 sp3_sp3_194 P28 C33 N34 C41 -60.000 10.0 3 +JY1 sp3_sp3_130 N34 C33 P28 C29 180.000 10.0 3 +JY1 sp3_sp3_136 H48 C35 P36 C37 180.000 10.0 3 +JY1 sp3_sp3_142 P36 C37 C38 H53 180.000 10.0 3 +JY1 sp3_sp3_151 C38 C37 P36 C35 180.000 10.0 3 +JY1 sp3_sp3_157 P36 C39 C40 H58 180.000 10.0 3 +JY1 sp3_sp3_166 C40 C39 P36 C35 180.000 10.0 3 +JY1 sp2_sp3_44 N44 C42 C41 N34 120.000 20.0 6 +JY1 sp3_sp3_199 C42 C41 N34 C33 180.000 10.0 3 +JY1 sp2_sp2_17 C41 C42 N44 C45 180.000 5.0 2 +JY1 sp2_sp2_20 O43 C42 N44 H76 180.000 5.0 2 +JY1 sp3_sp3_34 P10 C13 C14 H8 180.000 10.0 3 +JY1 sp3_sp3_43 C14 C13 P10 C11 180.000 10.0 3 +JY1 sp3_sp3_172 N44 C45 C46 N47 180.000 10.0 3 +JY1 sp2_sp3_50 C42 N44 C45 C46 120.000 20.0 6 +JY1 sp2_sp3_56 C48 N47 C46 C45 -90.000 20.0 6 +JY1 sp2_sp3_16 O49 C48 C50 C51 180.000 20.0 6 +JY1 sp2_sp2_21 C50 C48 N47 C52 0.000 5.0 1 +JY1 sp2_sp2_24 O49 C48 N47 C46 0.000 5.0 1 +JY1 sp3_sp3_10 C48 C50 C51 C52 -60.000 10.0 3 +JY1 sp2_sp3_22 O53 C52 C51 C50 180.000 20.0 6 +JY1 sp2_sp2_5 C51 C52 N47 C48 0.000 5.0 1 +JY1 sp2_sp2_8 O53 C52 N47 C46 0.000 5.0 1 +JY1 sp2_sp3_26 N18 C16 C15 N08 120.000 20.0 6 +JY1 sp3_sp3_187 C16 C15 N08 C09 180.000 10.0 3 +JY1 sp3_sp3_58 C04 C03 P02 C05 180.000 10.0 3 +JY1 sp3_sp3_49 P02 C03 C04 H15 180.000 10.0 3 +JY1 sp3_sp3_73 C06 C05 P02 C03 180.000 10.0 3 +JY1 sp3_sp3_64 P02 C05 C06 H20 180.000 10.0 3 +JY1 sp3_sp3_79 H23 C07 P02 C03 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -770,52 +870,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JY1 chir_01 RH01 P28 P02 P36 both +JY1 chir_1 N08 C09 C15 H71 both +JY1 chir_2 N34 C33 C41 H74 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JY1 plan-1 C16 0.020 -JY1 plan-1 C15 0.020 -JY1 plan-1 N18 0.020 -JY1 plan-1 O17 0.020 -JY1 plan-1 H73 0.020 -JY1 plan-2 C22 0.020 -JY1 plan-2 C24 0.020 -JY1 plan-2 N21 0.020 -JY1 plan-2 O23 0.020 -JY1 plan-3 C26 0.020 -JY1 plan-3 C25 0.020 -JY1 plan-3 N21 0.020 -JY1 plan-3 O27 0.020 -JY1 plan-4 C42 0.020 -JY1 plan-4 C41 0.020 -JY1 plan-4 N44 0.020 -JY1 plan-4 O43 0.020 -JY1 plan-4 H76 0.020 -JY1 plan-5 C48 0.020 -JY1 plan-5 C50 0.020 -JY1 plan-5 N47 0.020 -JY1 plan-5 O49 0.020 -JY1 plan-6 C52 0.020 -JY1 plan-6 C51 0.020 -JY1 plan-6 N47 0.020 -JY1 plan-6 O53 0.020 -JY1 plan-7 N18 0.020 -JY1 plan-7 C16 0.020 -JY1 plan-7 C19 0.020 -JY1 plan-7 H73 0.020 -JY1 plan-8 N21 0.020 -JY1 plan-8 C20 0.020 -JY1 plan-8 C22 0.020 -JY1 plan-8 C26 0.020 -JY1 plan-9 N44 0.020 -JY1 plan-9 C42 0.020 -JY1 plan-9 C45 0.020 -JY1 plan-9 H76 0.020 -JY1 plan-10 N47 0.020 +JY1 plan-1 C15 0.020 +JY1 plan-1 C16 0.020 +JY1 plan-1 N18 0.020 +JY1 plan-1 O17 0.020 +JY1 plan-2 C22 0.020 +JY1 plan-2 C24 0.020 +JY1 plan-2 N21 0.020 +JY1 plan-2 O23 0.020 +JY1 plan-3 C25 0.020 +JY1 plan-3 C26 0.020 +JY1 plan-3 N21 0.020 +JY1 plan-3 O27 0.020 +JY1 plan-4 C41 0.020 +JY1 plan-4 C42 0.020 +JY1 plan-4 N44 0.020 +JY1 plan-4 O43 0.020 +JY1 plan-5 C48 0.020 +JY1 plan-5 C50 0.020 +JY1 plan-5 N47 0.020 +JY1 plan-5 O49 0.020 +JY1 plan-6 C51 0.020 +JY1 plan-6 C52 0.020 +JY1 plan-6 N47 0.020 +JY1 plan-6 O53 0.020 +JY1 plan-7 C16 0.020 +JY1 plan-7 C19 0.020 +JY1 plan-7 H73 0.020 +JY1 plan-7 N18 0.020 +JY1 plan-8 C20 0.020 +JY1 plan-8 C22 0.020 +JY1 plan-8 C26 0.020 +JY1 plan-8 N21 0.020 +JY1 plan-9 C42 0.020 +JY1 plan-9 C45 0.020 +JY1 plan-9 H76 0.020 +JY1 plan-9 N44 0.020 JY1 plan-10 C46 0.020 JY1 plan-10 C48 0.020 JY1 plan-10 C52 0.020 +JY1 plan-10 N47 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JY1 ring-1 C22 NO +JY1 ring-1 C24 NO +JY1 ring-1 C25 NO +JY1 ring-1 C26 NO +JY1 ring-1 N21 NO +JY1 ring-2 C48 NO +JY1 ring-2 C50 NO +JY1 ring-2 C51 NO +JY1 ring-2 C52 NO +JY1 ring-2 N47 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JY1 acedrg 289 "dictionary generator" +JY1 acedrg_database 12 "data source" +JY1 rdkit 2019.09.1 "Chemoinformatics tool" +JY1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +JY1 servalcat 0.4.62 'optimization tool' diff --git a/k/K7E.cif b/k/K7E.cif new file mode 100644 index 0000000000..5c3799c703 --- /dev/null +++ b/k/K7E.cif @@ -0,0 +1,82 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +K7E K7E sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper NON-POLYMER 3 2 . + +data_comp_K7E + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +K7E CU1 CU1 CU CU 2.00 25.053 7.846 -3.991 +K7E CU2 CU2 CU CU 2.00 23.590 7.183 -7.791 +K7E CU3 CU3 CU CU 2.00 23.365 6.815 -5.050 +K7E CU4 CU4 CU CU 3.00 25.835 6.702 -6.219 +K7E S1 S1 S S -2 24.450 8.586 -6.127 +K7E S2 S2 S S1 -1 27.602 6.474 -4.702 +K7E H1 H1 H HSH1 0 27.153 6.304 -3.575 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K7E S1 S +K7E S2 S(H) +K7E H1 H(S) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +K7E CU2 S1 SING n 2.34 0.14 2.34 0.14 +K7E CU3 S1 SING n 2.34 0.14 2.34 0.14 +K7E CU4 S1 SING n 2.34 0.14 2.34 0.14 +K7E S1 CU1 SING n 2.34 0.14 2.34 0.14 +K7E CU4 S2 SING n 2.34 0.14 2.34 0.14 +K7E S2 H1 SINGLE n 1.338 0.0100 1.225 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +K7E CU4 S2 H1 109.47 5.0 +K7E S1 CU4 S2 120.001 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K7E acedrg 290 "dictionary generator" +K7E acedrg_database 12 "data source" +K7E rdkit 2019.09.1 "Chemoinformatics tool" +K7E servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +K7E servalcat 0.4.62 'optimization tool' diff --git a/k/K93.cif b/k/K93.cif new file mode 100644 index 0000000000..5666421203 --- /dev/null +++ b/k/K93.cif @@ -0,0 +1,440 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +K93 K93 . NON-POLYMER 52 29 . + +data_comp_K93 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +K93 LU1 LU1 LU LU 1.00 25.457 11.660 6.987 +K93 C21 C21 C CR16 0 25.209 14.471 4.250 +K93 C10 C10 C CR6 0 25.246 10.638 9.361 +K93 C11 C11 C CR6 0 25.167 11.805 3.658 +K93 C01 C01 C CH2 0 23.247 9.800 6.447 +K93 C03 C03 C CH2 0 23.620 9.247 5.055 +K93 C04 C04 C CH2 0 23.756 7.864 8.024 +K93 C05 C05 C CH2 0 24.775 6.859 7.492 +K93 C07 C07 C CH2 0 26.409 7.664 5.707 +K93 C08 C08 C CH2 0 26.222 9.116 5.289 +K93 C13 C13 C CR16 0 25.491 10.792 10.717 +K93 C14 C14 C CR16 0 26.750 11.187 11.132 +K93 C15 C15 C CR16 0 27.729 11.427 10.189 +K93 C16 C16 C CR6 0 27.410 11.255 8.850 +K93 C18 C18 C C 0 28.426 11.504 7.756 +K93 C19 C19 C CR16 0 25.081 12.731 2.630 +K93 C20 C20 C CR16 0 25.100 14.078 2.932 +K93 C22 C22 C CR6 0 25.301 13.492 5.229 +K93 C24 C24 C C 0 25.421 13.885 6.687 +K93 C29 C29 C CH2 0 25.154 10.327 3.347 +K93 C30 C30 C CH2 0 23.898 10.225 8.825 +K93 N02 N02 N N30 0 23.974 9.303 7.660 +K93 N06 N06 N N31 0 26.082 7.448 7.132 +K93 N09 N09 N N30 0 24.997 9.376 4.477 +K93 N17 N17 N NRD6 0 26.191 10.875 8.442 +K93 N23 N23 N NRD6 0 25.279 12.178 4.942 +K93 O25 O25 O O 0 24.818 13.157 7.497 +K93 O26 O26 O OC -1 26.121 14.882 6.986 +K93 O27 O27 O O 0 29.629 11.220 7.966 +K93 O28 O28 O OC -1 27.957 11.972 6.697 +K93 H1 H1 H H 0 25.226 15.376 4.477 +K93 H2 H2 H H 0 23.337 10.773 6.397 +K93 H3 H3 H H 0 22.291 9.622 6.583 +K93 H4 H4 H H 0 23.412 8.290 5.067 +K93 H5 H5 H H 0 22.989 9.648 4.421 +K93 H6 H6 H H 0 23.742 7.772 9.000 +K93 H7 H7 H H 0 22.869 7.591 7.704 +K93 H8 H8 H H 0 24.925 6.177 8.179 +K93 H9 H9 H H 0 24.389 6.402 6.716 +K93 H10 H10 H H 0 25.856 7.090 5.138 +K93 H11 H11 H H 0 27.343 7.410 5.558 +K93 H12 H12 H H 0 27.015 9.385 4.776 +K93 H13 H13 H H 0 26.201 9.665 6.084 +K93 H14 H14 H H 0 24.817 10.626 11.338 +K93 H15 H15 H H 0 26.938 11.292 12.053 +K93 H16 H16 H H 0 28.586 11.693 10.445 +K93 H17 H17 H H 0 25.006 12.446 1.747 +K93 H18 H18 H H 0 25.038 14.724 2.244 +K93 H19 H19 H H 0 25.985 10.106 2.850 +K93 H20 H20 H H 0 24.435 10.153 2.684 +K93 H21 H21 H H 0 23.395 11.048 8.593 +K93 H22 H22 H H 0 23.365 9.828 9.564 +K93 H24 H24 H H 0 26.748 6.911 7.499 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K93 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +K93 C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +K93 C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +K93 C01 C(CHHN)(NCC)(H)2 +K93 C03 C(CHHN)(NCC)(H)2 +K93 C04 C(CHHN)(NCC)(H)2 +K93 C05 C(CHHN)(NCH)(H)2 +K93 C07 C(CHHN)(NCH)(H)2 +K93 C08 C(CHHN)(NCC)(H)2 +K93 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +K93 C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +K93 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +K93 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +K93 C18 C(C[6a]C[6a]N[6a])(O)2 +K93 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +K93 C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +K93 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +K93 C24 C(C[6a]C[6a]N[6a])(O)2 +K93 C29 C(C[6a]C[6a]N[6a])(NCC)(H)2 +K93 C30 C(C[6a]C[6a]N[6a])(NCC)(H)2 +K93 N02 N(CC[6a]HH)(CCHH)2 +K93 N06 N(CCHH)2(H) +K93 N09 N(CC[6a]HH)(CCHH)2 +K93 N17 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +K93 N23 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +K93 O25 O(CC[6a]O) +K93 O26 O(CC[6a]O) +K93 O27 O(CC[6a]O) +K93 O28 O(CC[6a]O) +K93 H1 H(C[6a]C[6a]2) +K93 H2 H(CCHN) +K93 H3 H(CCHN) +K93 H4 H(CCHN) +K93 H5 H(CCHN) +K93 H6 H(CCHN) +K93 H7 H(CCHN) +K93 H8 H(CCHN) +K93 H9 H(CCHN) +K93 H10 H(CCHN) +K93 H11 H(CCHN) +K93 H12 H(CCHN) +K93 H13 H(CCHN) +K93 H14 H(C[6a]C[6a]2) +K93 H15 H(C[6a]C[6a]2) +K93 H16 H(C[6a]C[6a]2) +K93 H17 H(C[6a]C[6a]2) +K93 H18 H(C[6a]C[6a]2) +K93 H19 H(CC[6a]HN) +K93 H20 H(CC[6a]HN) +K93 H21 H(CC[6a]HN) +K93 H22 H(CC[6a]HN) +K93 H24 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +K93 N09 LU1 SING n 2.46 0.2 2.46 0.2 +K93 N02 LU1 SING n 2.46 0.2 2.46 0.2 +K93 N17 LU1 SING n 2.46 0.2 2.46 0.2 +K93 N23 LU1 SING n 2.46 0.2 2.46 0.2 +K93 O25 LU1 SING n 2.41 0.2 2.41 0.2 +K93 O28 LU1 SING n 2.41 0.2 2.41 0.2 +K93 C24 O25 DOUBLE n 1.251 0.0186 1.251 0.0186 +K93 C24 O26 SINGLE n 1.251 0.0186 1.251 0.0186 +K93 C22 C24 SINGLE n 1.513 0.0100 1.513 0.0100 +K93 C18 O27 DOUBLE n 1.251 0.0186 1.251 0.0186 +K93 C18 O28 SINGLE n 1.251 0.0186 1.251 0.0186 +K93 C16 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +K93 C21 C22 DOUBLE y 1.387 0.0100 1.387 0.0100 +K93 C22 N23 SINGLE y 1.343 0.0100 1.343 0.0100 +K93 C21 C20 SINGLE y 1.380 0.0100 1.380 0.0100 +K93 C16 N17 DOUBLE y 1.343 0.0100 1.343 0.0100 +K93 C15 C16 SINGLE y 1.387 0.0100 1.387 0.0100 +K93 C10 N17 SINGLE y 1.342 0.0100 1.342 0.0100 +K93 C14 C15 DOUBLE y 1.380 0.0100 1.380 0.0100 +K93 C11 N23 DOUBLE y 1.342 0.0100 1.342 0.0100 +K93 C10 C30 SINGLE n 1.506 0.0100 1.506 0.0100 +K93 C10 C13 DOUBLE y 1.385 0.0104 1.385 0.0104 +K93 C30 N02 SINGLE n 1.471 0.0100 1.471 0.0100 +K93 C05 N06 SINGLE n 1.470 0.0113 1.470 0.0113 +K93 C07 N06 SINGLE n 1.470 0.0113 1.470 0.0113 +K93 C13 C14 SINGLE y 1.381 0.0125 1.381 0.0125 +K93 C04 C05 SINGLE n 1.513 0.0200 1.513 0.0200 +K93 C04 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +K93 C19 C20 DOUBLE y 1.381 0.0125 1.381 0.0125 +K93 C01 N02 SINGLE n 1.470 0.0131 1.470 0.0131 +K93 C11 C19 SINGLE y 1.385 0.0104 1.385 0.0104 +K93 C11 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +K93 C07 C08 SINGLE n 1.513 0.0200 1.513 0.0200 +K93 C03 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +K93 C29 N09 SINGLE n 1.471 0.0100 1.471 0.0100 +K93 C08 N09 SINGLE n 1.470 0.0131 1.470 0.0131 +K93 C01 C03 SINGLE n 1.515 0.0200 1.515 0.0200 +K93 C21 H1 SINGLE n 1.085 0.0150 0.933 0.0200 +K93 C01 H2 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C01 H3 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C03 H4 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C03 H5 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C04 H6 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C04 H7 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C05 H8 SINGLE n 1.092 0.0100 0.979 0.0178 +K93 C05 H9 SINGLE n 1.092 0.0100 0.979 0.0178 +K93 C07 H10 SINGLE n 1.092 0.0100 0.979 0.0178 +K93 C07 H11 SINGLE n 1.092 0.0100 0.979 0.0178 +K93 C08 H12 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C08 H13 SINGLE n 1.092 0.0100 0.980 0.0176 +K93 C13 H14 SINGLE n 1.085 0.0150 0.931 0.0200 +K93 C14 H15 SINGLE n 1.085 0.0150 0.946 0.0200 +K93 C15 H16 SINGLE n 1.085 0.0150 0.933 0.0200 +K93 C19 H17 SINGLE n 1.085 0.0150 0.931 0.0200 +K93 C20 H18 SINGLE n 1.085 0.0150 0.946 0.0200 +K93 C29 H19 SINGLE n 1.092 0.0100 0.991 0.0200 +K93 C29 H20 SINGLE n 1.092 0.0100 0.991 0.0200 +K93 C30 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +K93 C30 H22 SINGLE n 1.092 0.0100 0.991 0.0200 +K93 N06 H24 SINGLE n 1.018 0.0520 0.927 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +K93 LU1 O25 C24 109.47 5.0 +K93 LU1 O28 C18 109.47 5.0 +K93 C22 C21 C20 118.310 1.50 +K93 C22 C21 H1 120.832 1.50 +K93 C20 C21 H1 120.858 1.50 +K93 N17 C10 C30 116.219 1.63 +K93 N17 C10 C13 122.245 1.50 +K93 C30 C10 C13 121.536 1.76 +K93 N23 C11 C19 122.245 1.50 +K93 N23 C11 C29 116.219 1.63 +K93 C19 C11 C29 121.536 1.76 +K93 N02 C01 C03 113.357 3.00 +K93 N02 C01 H2 109.020 1.50 +K93 N02 C01 H3 109.020 1.50 +K93 C03 C01 H2 108.959 1.50 +K93 C03 C01 H3 108.959 1.50 +K93 H2 C01 H3 107.919 1.50 +K93 N09 C03 C01 113.357 3.00 +K93 N09 C03 H4 109.020 1.50 +K93 N09 C03 H5 109.020 1.50 +K93 C01 C03 H4 108.959 1.50 +K93 C01 C03 H5 108.959 1.50 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1.50 +K93 C18 C16 N17 116.890 3.00 +K93 C18 C16 C15 120.283 1.50 +K93 N17 C16 C15 122.827 1.50 +K93 O27 C18 O28 125.921 2.17 +K93 O27 C18 C16 117.039 2.54 +K93 O28 C18 C16 117.039 2.54 +K93 C20 C19 C11 118.790 1.50 +K93 C20 C19 H17 120.736 1.50 +K93 C11 C19 H17 120.473 1.50 +K93 C21 C20 C19 118.870 1.50 +K93 C21 C20 H18 120.565 1.50 +K93 C19 C20 H18 120.565 1.50 +K93 C24 C22 C21 120.283 1.50 +K93 C24 C22 N23 116.890 3.00 +K93 C21 C22 N23 122.827 1.50 +K93 O25 C24 O26 125.921 2.17 +K93 O25 C24 C22 117.039 2.54 +K93 O26 C24 C22 117.039 2.54 +K93 C11 C29 N09 113.087 1.88 +K93 C11 C29 H19 108.979 1.50 +K93 C11 C29 H20 108.979 1.50 +K93 N09 C29 H19 109.100 2.14 +K93 N09 C29 H20 109.100 2.14 +K93 H19 C29 H20 107.825 3.00 +K93 C10 C30 N02 113.087 1.88 +K93 C10 C30 H21 108.979 1.50 +K93 C10 C30 H22 108.979 1.50 +K93 N02 C30 H21 109.100 2.14 +K93 N02 C30 H22 109.100 2.14 +K93 H21 C30 H22 107.825 3.00 +K93 C30 N02 C04 111.304 2.99 +K93 C30 N02 C01 111.304 2.99 +K93 C04 N02 C01 111.685 3.00 +K93 C05 N06 C07 113.957 2.11 +K93 C05 N06 H24 108.825 3.00 +K93 C07 N06 H24 108.825 3.00 +K93 C03 N09 C29 111.304 2.99 +K93 C03 N09 C08 111.685 3.00 +K93 C29 N09 C08 111.304 2.99 +K93 C16 N17 C10 118.958 1.50 +K93 C22 N23 C11 118.958 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +K93 const_41 C19 C20 C21 C22 0.000 0.0 1 +K93 const_44 H18 C20 C21 H1 0.000 0.0 1 +K93 const_17 C20 C21 C22 N23 0.000 0.0 1 +K93 const_20 H1 C21 C22 C24 0.000 0.0 1 +K93 const_sp2_sp2_9 C13 C14 C15 C16 0.000 0.0 1 +K93 const_12 H15 C14 C15 H16 0.000 0.0 1 +K93 const_sp2_sp2_5 C14 C15 C16 N17 0.000 0.0 1 +K93 const_sp2_sp2_8 H16 C15 C16 C18 0.000 0.0 1 +K93 sp2_sp2_37 C15 C16 C18 O27 180.000 5.0 2 +K93 sp2_sp2_40 N17 C16 C18 O28 180.000 5.0 2 +K93 const_sp2_sp2_3 C15 C16 N17 C10 0.000 0.0 1 +K93 const_29 C11 C19 C20 C21 0.000 0.0 1 +K93 const_32 H17 C19 C20 H18 0.000 0.0 1 +K93 sp2_sp2_33 C21 C22 C24 O25 180.000 5.0 2 +K93 sp2_sp2_36 N23 C22 C24 O26 180.000 5.0 2 +K93 const_21 C21 C22 N23 C11 0.000 0.0 1 +K93 sp3_sp3_56 C11 C29 N09 C03 -60.000 10.0 3 +K93 sp3_sp3_1 C10 C30 N02 C04 180.000 10.0 3 +K93 sp2_sp3_2 N17 C10 C30 N02 -90.000 20.0 6 +K93 const_sp2_sp2_1 C13 C10 N17 C16 0.000 0.0 1 +K93 const_45 N17 C10 C13 C14 0.000 0.0 1 +K93 const_48 C30 C10 C13 H14 0.000 0.0 1 +K93 const_25 N23 C11 C19 C20 0.000 0.0 1 +K93 const_28 C29 C11 C19 H17 0.000 0.0 1 +K93 sp2_sp3_8 N23 C11 C29 N09 -90.000 20.0 6 +K93 const_23 C19 C11 N23 C22 0.000 0.0 1 +K93 sp3_sp3_34 C03 C01 N02 C30 180.000 10.0 3 +K93 sp3_sp3_67 N02 C01 C03 N09 180.000 10.0 3 +K93 sp3_sp3_49 C01 C03 N09 C29 180.000 10.0 3 +K93 sp3_sp3_29 C05 C04 N02 C30 -60.000 10.0 3 +K93 sp3_sp3_19 N02 C04 C05 N06 180.000 10.0 3 +K93 sp3_sp3_7 C04 C05 N06 C07 180.000 10.0 3 +K93 sp3_sp3_14 C08 C07 N06 C05 -60.000 10.0 3 +K93 sp3_sp3_40 N06 C07 C08 N09 180.000 10.0 3 +K93 sp3_sp3_61 C07 C08 N09 C03 180.000 10.0 3 +K93 const_13 C10 C13 C14 C15 0.000 0.0 1 +K93 const_16 H14 C13 C14 H15 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +K93 chir_1 N02 C30 C01 C04 both +K93 chir_2 N09 C29 C03 C08 both +K93 chir_3 N06 C07 C05 H24 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +K93 plan-1 C11 0.020 +K93 plan-1 C19 0.020 +K93 plan-1 C20 0.020 +K93 plan-1 C21 0.020 +K93 plan-1 C22 0.020 +K93 plan-1 C24 0.020 +K93 plan-1 C29 0.020 +K93 plan-1 H1 0.020 +K93 plan-1 H17 0.020 +K93 plan-1 H18 0.020 +K93 plan-1 N23 0.020 +K93 plan-2 C10 0.020 +K93 plan-2 C13 0.020 +K93 plan-2 C14 0.020 +K93 plan-2 C15 0.020 +K93 plan-2 C16 0.020 +K93 plan-2 C18 0.020 +K93 plan-2 C30 0.020 +K93 plan-2 H14 0.020 +K93 plan-2 H15 0.020 +K93 plan-2 H16 0.020 +K93 plan-2 N17 0.020 +K93 plan-3 C16 0.020 +K93 plan-3 C18 0.020 +K93 plan-3 O27 0.020 +K93 plan-3 O28 0.020 +K93 plan-4 C22 0.020 +K93 plan-4 C24 0.020 +K93 plan-4 O25 0.020 +K93 plan-4 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +K93 ring-1 C21 YES +K93 ring-1 C11 YES +K93 ring-1 C19 YES +K93 ring-1 C20 YES +K93 ring-1 C22 YES +K93 ring-1 N23 YES +K93 ring-2 C10 YES +K93 ring-2 C13 YES +K93 ring-2 C14 YES +K93 ring-2 C15 YES +K93 ring-2 C16 YES +K93 ring-2 N17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K93 acedrg 290 "dictionary generator" +K93 acedrg_database 12 "data source" +K93 rdkit 2019.09.1 "Chemoinformatics tool" +K93 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +K93 servalcat 0.4.62 'optimization tool' diff --git a/k/KBW.cif b/k/KBW.cif new file mode 100644 index 0000000000..e6d7b2e893 --- /dev/null +++ b/k/KBW.cif @@ -0,0 +1,232 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KBW KBW Re4(mu3-OH)4(CO)12 NON-POLYMER 28 28 . + +data_comp_KBW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KBW RE1 RE1 RE RE 12.00 103.805 64.281 61.844 +KBW RE2 RE2 RE RE 12.00 101.578 66.203 63.400 +KBW RE3 RE3 RE RE 12.00 100.697 63.185 62.308 +KBW RE4 RE4 RE RE 12.00 101.291 65.634 60.134 +KBW O1 O1 O O -2 102.058 63.710 60.723 +KBW C1 C1 C C -2 99.324 62.472 61.223 +KBW O3 O3 O O -2 102.772 66.156 61.608 +KBW O2 O2 O O 0 106.257 65.388 63.762 +KBW C10 C10 C C -2 100.630 67.378 59.826 +KBW C11 C11 C C -2 102.378 65.870 58.605 +KBW C12 C12 C C -2 99.940 65.011 58.969 +KBW C2 C2 C C -2 100.928 67.968 63.212 +KBW C3 C3 C C -2 102.900 66.907 64.553 +KBW C4 C4 C C -2 100.462 66.047 64.917 +KBW C5 C5 C C -2 104.984 64.468 60.378 +KBW C6 C6 C C -2 99.549 62.919 63.785 +KBW C7 C7 C C -2 105.208 64.915 62.940 +KBW C8 C8 C C -2 101.296 61.411 62.564 +KBW C9 C9 C C -2 104.518 62.547 62.084 +KBW O10 O10 O O 0 98.692 62.719 64.891 +KBW O11 O11 O O 0 101.743 60.083 62.756 +KBW O12 O12 O O 0 105.052 61.250 62.263 +KBW O13 O13 O O 0 100.137 68.683 59.596 +KBW O14 O14 O O 0 103.188 66.047 57.460 +KBW O15 O15 O O 0 98.930 64.544 58.096 +KBW O16 O16 O O -2 100.252 65.267 61.984 +KBW O4 O4 O O 0 98.298 61.939 60.409 +KBW O5 O5 O O -2 102.290 64.171 63.370 +KBW O6 O6 O O 0 99.624 65.930 66.050 +KBW O7 O7 O O 0 103.886 67.433 65.419 +KBW O8 O8 O O 0 100.442 69.288 63.071 +KBW O9 O9 O O 0 105.863 64.608 59.280 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KBW O1 O +KBW C1 C(O) +KBW O3 O +KBW O2 O(C) +KBW C10 C(O) +KBW C11 C(O) +KBW C12 C(O) +KBW C2 C(O) +KBW C3 C(O) +KBW C4 C(O) +KBW C5 C(O) +KBW C6 C(O) +KBW C7 C(O) +KBW C8 C(O) +KBW C9 C(O) +KBW O10 O(C) +KBW O11 O(C) +KBW O12 O(C) +KBW O13 O(C) +KBW O14 O(C) +KBW O15 O(C) +KBW O16 O +KBW O4 O(C) +KBW O5 O +KBW O6 O(C) +KBW O7 O(C) +KBW O8 O(C) +KBW O9 O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KBW O1 RE1 SING n 2.15 0.03 2.15 0.03 +KBW O1 RE3 SING n 2.15 0.03 2.15 0.03 +KBW O1 RE4 SING n 2.15 0.03 2.15 0.03 +KBW C1 RE3 SING n 1.89 0.02 1.89 0.02 +KBW O3 RE1 SING n 2.15 0.03 2.15 0.03 +KBW O3 RE2 SING n 2.15 0.03 2.15 0.03 +KBW O3 RE4 SING n 2.15 0.03 2.15 0.03 +KBW C10 RE4 SING n 1.89 0.02 1.89 0.02 +KBW C11 RE4 SING n 1.89 0.02 1.89 0.02 +KBW C12 RE4 SING n 1.89 0.02 1.89 0.02 +KBW C2 RE2 SING n 1.89 0.02 1.89 0.02 +KBW C3 RE2 SING n 1.89 0.02 1.89 0.02 +KBW C4 RE2 SING n 1.89 0.02 1.89 0.02 +KBW C5 RE1 SING n 1.89 0.02 1.89 0.02 +KBW C6 RE3 SING n 1.89 0.02 1.89 0.02 +KBW C7 RE1 SING n 1.89 0.02 1.89 0.02 +KBW C8 RE3 SING n 1.89 0.02 1.89 0.02 +KBW C9 RE1 SING n 1.89 0.02 1.89 0.02 +KBW O16 RE2 SING n 2.15 0.03 2.15 0.03 +KBW O16 RE3 SING n 2.15 0.03 2.15 0.03 +KBW O16 RE4 SING n 2.15 0.03 2.15 0.03 +KBW O5 RE1 SING n 2.15 0.03 2.15 0.03 +KBW O5 RE2 SING n 2.15 0.03 2.15 0.03 +KBW O5 RE3 SING n 2.15 0.03 2.15 0.03 +KBW C1 O4 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW O2 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C10 O13 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C11 O14 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C12 O15 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C2 O8 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C3 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C4 O6 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C5 O9 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C6 O10 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C8 O11 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW C9 O12 DOUBLE n 1.414 0.0200 1.414 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KBW RE1 C5 O9 180.00 5.0 +KBW RE1 C7 O2 180.00 5.0 +KBW RE1 C9 O12 180.00 5.0 +KBW RE3 C1 O4 180.00 5.0 +KBW RE3 C6 O10 180.00 5.0 +KBW RE3 C8 O11 180.00 5.0 +KBW RE4 C10 O13 180.00 5.0 +KBW RE4 C11 O14 180.00 5.0 +KBW RE4 C12 O15 180.00 5.0 +KBW RE2 C2 O8 180.00 5.0 +KBW RE2 C3 O7 180.00 5.0 +KBW RE2 C4 O6 180.00 5.0 +KBW O1 RE1 C9 97.105 2.567 +KBW O1 RE1 O3 78.018 3.694 +KBW O1 RE1 C5 97.105 2.567 +KBW O1 RE1 C7 173.184 2.649 +KBW O1 RE1 O5 78.018 3.694 +KBW C9 RE1 O3 173.184 2.649 +KBW C9 RE1 C5 87.469 1.553 +KBW C9 RE1 C7 87.469 1.553 +KBW C9 RE1 O5 97.105 2.567 +KBW O3 RE1 C5 97.105 2.567 +KBW O3 RE1 C7 97.105 2.567 +KBW O3 RE1 O5 78.018 3.694 +KBW C5 RE1 C7 87.469 1.553 +KBW C5 RE1 O5 173.184 2.649 +KBW C7 RE1 O5 97.105 2.567 +KBW O16 RE2 O3 78.018 3.694 +KBW O16 RE2 C2 97.105 2.567 +KBW O16 RE2 C4 97.105 2.567 +KBW O16 RE2 C3 173.184 2.649 +KBW O16 RE2 O5 78.018 3.694 +KBW O3 RE2 C2 97.105 2.567 +KBW O3 RE2 C4 173.184 2.649 +KBW O3 RE2 C3 97.105 2.567 +KBW O3 RE2 O5 78.018 3.694 +KBW C2 RE2 C4 87.469 1.553 +KBW C2 RE2 C3 87.469 1.553 +KBW C2 RE2 O5 173.184 2.649 +KBW C4 RE2 C3 87.469 1.553 +KBW C4 RE2 O5 97.105 2.567 +KBW C3 RE2 O5 97.105 2.567 +KBW C1 RE3 O1 97.105 2.567 +KBW C1 RE3 O16 97.105 2.567 +KBW C1 RE3 O5 173.184 2.649 +KBW C1 RE3 C6 87.469 1.553 +KBW C1 RE3 C8 87.469 1.553 +KBW O1 RE3 O16 78.018 3.694 +KBW O1 RE3 O5 78.018 3.694 +KBW O1 RE3 C6 173.184 2.649 +KBW O1 RE3 C8 97.105 2.567 +KBW O16 RE3 O5 78.018 3.694 +KBW O16 RE3 C6 97.105 2.567 +KBW O16 RE3 C8 173.184 2.649 +KBW O5 RE3 C6 97.105 2.567 +KBW O5 RE3 C8 97.105 2.567 +KBW C6 RE3 C8 87.469 1.553 +KBW O1 RE4 C10 173.184 2.649 +KBW O1 RE4 C12 97.105 2.567 +KBW O1 RE4 O16 78.018 3.694 +KBW O1 RE4 O3 78.018 3.694 +KBW O1 RE4 C11 97.105 2.567 +KBW C10 RE4 C12 87.469 1.553 +KBW C10 RE4 O16 97.105 2.567 +KBW C10 RE4 O3 97.105 2.567 +KBW C10 RE4 C11 87.469 1.553 +KBW C12 RE4 O16 97.105 2.567 +KBW C12 RE4 O3 173.184 2.649 +KBW C12 RE4 C11 87.469 1.553 +KBW O16 RE4 O3 78.018 3.694 +KBW O16 RE4 C11 173.184 2.649 +KBW O3 RE4 C11 97.105 2.567 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KBW acedrg 290 "dictionary generator" +KBW acedrg_database 12 "data source" +KBW rdkit 2019.09.1 "Chemoinformatics tool" +KBW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KBW servalcat 0.4.62 'optimization tool' diff --git a/k/KC1.cif b/k/KC1.cif new file mode 100644 index 0000000000..f6352db8a1 --- /dev/null +++ b/k/KC1.cif @@ -0,0 +1,647 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KC1 KC1 "Chlorophyll c1" NON-POLYMER 74 44 . + +data_comp_KC1 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KC1 MG MG MG MG 2.00 -19.119 -1.487 30.559 +KC1 NB NB N NRD5 -1 -20.506 -0.292 29.611 +KC1 ND ND N NRD5 -1 -17.856 -2.735 31.561 +KC1 C1A C1A C CR5 0 -16.238 -0.072 30.685 +KC1 C1B C1B C CR5 0 -20.284 0.975 29.206 +KC1 C1C C1C C CR5 0 -21.793 -3.027 30.200 +KC1 C1D C1D C CR5 0 -18.023 -3.989 32.136 +KC1 C2A C2A C CR5 0 -15.610 1.040 30.129 +KC1 C2B C2B C CR5 0 -21.312 1.371 28.357 +KC1 C2C C2C C CR5 0 -22.523 -4.080 30.707 +KC1 C2D C2D C CR5 0 -16.788 -4.446 32.636 +KC1 C3A C3A C CR5 0 -16.644 1.890 29.679 +KC1 C3B C3B C CR5 0 -22.253 0.316 28.296 +KC1 C3C C3C C CR5 0 -21.688 -4.817 31.504 +KC1 C3D C3D C CR55 0 -15.874 -3.413 32.353 +KC1 C4A C4A C CR5 0 -17.849 1.246 29.916 +KC1 C4B C4B C CR5 0 -21.704 -0.718 29.053 +KC1 C4C C4C C CR5 0 -20.450 -4.206 31.478 +KC1 C4D C4D C CR55 0 -16.588 -2.409 31.693 +KC1 CAA CAA C C1 0 -14.223 1.463 30.073 +KC1 CAB CAB C C1 0 -23.482 0.351 27.466 +KC1 CAC CAC C CH2 0 -22.042 -6.069 32.266 +KC1 CAD CAD C CR5 0 -14.476 -2.999 32.481 +KC1 CBA CBA C C1 0 -13.178 0.785 29.634 +KC1 CBB CBB C C2 0 -24.116 -0.599 26.822 +KC1 CBC CBC C CH3 0 -21.750 -7.340 31.481 +KC1 CBD CBD C CH1 0 -14.384 -1.569 31.936 +KC1 CED CED C CH3 0 -11.710 -0.400 33.700 +KC1 CGA CGA C C 0 -11.803 1.277 29.409 +KC1 CGD CGD C C 0 -14.004 -0.625 33.076 +KC1 CHA CHA C CR5 0 -15.743 -1.275 31.362 +KC1 CHB CHB C C1 0 -19.132 1.699 29.554 +KC1 CHC CHC C C1 0 -22.242 -1.996 29.349 +KC1 CHD CHD C C1 0 -19.271 -4.615 32.140 +KC1 CMA CMA C CH3 0 -16.441 3.214 28.990 +KC1 CMB CMB C CH3 0 -21.451 2.699 27.661 +KC1 CMC CMC C CH3 0 -23.978 -4.382 30.448 +KC1 CMD CMD C CH3 0 -16.457 -5.729 33.327 +KC1 NA NA N NRD5 0 -17.609 0.048 30.503 +KC1 NC NC N NRD5 0 -20.525 -3.091 30.691 +KC1 O1A O1A O O 0 -10.902 0.564 28.987 +KC1 O1D O1D O O 0 -14.694 -0.434 34.042 +KC1 O2A O2A O OH1 0 -11.622 2.545 29.700 +KC1 O2D O2D O O 0 -12.830 -0.013 32.861 +KC1 OBD OBD O O 0 -13.507 -3.604 32.920 +KC1 H1 H1 H H 0 -14.070 2.377 30.208 +KC1 H2 H2 H H 0 -23.832 1.210 27.287 +KC1 H3 H3 H H 0 -22.996 -6.054 32.507 +KC1 H4 H4 H H 0 -21.530 -6.092 33.108 +KC1 H5 H5 H H 0 -13.292 -0.119 29.429 +KC1 H6 H6 H H 0 -24.884 -0.391 26.316 +KC1 H7 H7 H H 0 -23.815 -1.490 26.875 +KC1 H8 H8 H H 0 -21.993 -8.118 32.017 +KC1 H9 H9 H H 0 -20.800 -7.380 31.266 +KC1 H10 H10 H H 0 -22.269 -7.341 30.656 +KC1 H11 H11 H H 0 -13.707 -1.517 31.225 +KC1 H12 H12 H H 0 -11.927 -0.227 34.631 +KC1 H13 H13 H H 0 -10.926 0.116 33.450 +KC1 H14 H14 H H 0 -11.526 -1.346 33.579 +KC1 H15 H15 H H 0 -19.190 2.627 29.380 +KC1 H16 H16 H H 0 -23.082 -2.151 28.944 +KC1 H17 H17 H H 0 -19.312 -5.424 32.631 +KC1 H18 H18 H H 0 -17.223 3.441 28.462 +KC1 H19 H19 H H 0 -15.674 3.165 28.397 +KC1 H20 H20 H H 0 -16.291 3.906 29.654 +KC1 H21 H21 H H 0 -21.862 2.575 26.791 +KC1 H22 H22 H H 0 -20.577 3.103 27.538 +KC1 H23 H23 H H 0 -22.004 3.290 28.197 +KC1 H24 H24 H H 0 -24.119 -5.341 30.417 +KC1 H25 H25 H H 0 -24.252 -4.003 29.598 +KC1 H26 H26 H H 0 -24.520 -4.001 31.158 +KC1 H27 H27 H H 0 -15.531 -5.964 33.149 +KC1 H28 H28 H H 0 -17.039 -6.435 32.999 +KC1 H29 H29 H H 0 -16.585 -5.624 34.285 +KC1 H30 H30 H H 0 -10.792 2.811 29.554 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KC1 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +KC1 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +KC1 C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +KC1 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC1 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC1 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +KC1 C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCH){1|C<4>,2|C<3>} +KC1 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC1 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC1 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +KC1 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC1 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +KC1 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +KC1 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +KC1 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC1 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC1 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC1 C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +KC1 CAA C(C[5a]C[5a]2)(CCH)(H) +KC1 CAB C(C[5a]C[5a]2)(CHH)(H) +KC1 CAC C(C[5a]C[5a]2)(CH3)(H)2 +KC1 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +KC1 CBA C(CC[5a]H)(COO)(H) +KC1 CBB C(CC[5a]H)(H)2 +KC1 CBC C(CC[5a]HH)(H)3 +KC1 CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +KC1 CED C(OC)(H)3 +KC1 CGA C(CCH)(OH)(O) +KC1 CGD C(C[5]C[5]2H)(OC)(O) +KC1 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|O<1>,5|C<3>} +KC1 CHB C(C[5a]C[5a]N[5a])2(H) +KC1 CHC C(C[5a]C[5a]N[5a])2(H) +KC1 CHD C(C[5a]C[5a]N[5a])2(H) +KC1 CMA C(C[5a]C[5a]2)(H)3 +KC1 CMB C(C[5a]C[5a]2)(H)3 +KC1 CMC C(C[5a]C[5a]2)(H)3 +KC1 CMD C(C[5a]C[5,5a]C[5a])(H)3 +KC1 NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +KC1 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +KC1 O1A O(CCO) +KC1 O1D O(CC[5]O) +KC1 O2A O(CCO)(H) +KC1 O2D O(CC[5]O)(CH3) +KC1 OBD O(C[5]C[5,5a]C[5]) +KC1 H1 H(CC[5a]C) +KC1 H2 H(CC[5a]C) +KC1 H3 H(CC[5a]CH) +KC1 H4 H(CC[5a]CH) +KC1 H5 H(CCC) +KC1 H6 H(CCH) +KC1 H7 H(CCH) +KC1 H8 H(CCHH) +KC1 H9 H(CCHH) +KC1 H10 H(CCHH) +KC1 H11 H(C[5]C[5]2C) +KC1 H12 H(CHHO) +KC1 H13 H(CHHO) +KC1 H14 H(CHHO) +KC1 H15 H(CC[5a]2) +KC1 H16 H(CC[5a]2) +KC1 H17 H(CC[5a]2) +KC1 H18 H(CC[5a]HH) +KC1 H19 H(CC[5a]HH) +KC1 H20 H(CC[5a]HH) +KC1 H21 H(CC[5a]HH) +KC1 H22 H(CC[5a]HH) +KC1 H23 H(CC[5a]HH) +KC1 H24 H(CC[5a]HH) +KC1 H25 H(CC[5a]HH) +KC1 H26 H(CC[5a]HH) +KC1 H27 H(CC[5a]HH) +KC1 H28 H(CC[5a]HH) +KC1 H29 H(CC[5a]HH) +KC1 H30 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KC1 NB MG SING n 2.09 0.04 2.09 0.04 +KC1 ND MG SING n 2.09 0.04 2.09 0.04 +KC1 NA MG SING n 2.09 0.04 2.09 0.04 +KC1 NC MG SING n 2.09 0.04 2.09 0.04 +KC1 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +KC1 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +KC1 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +KC1 ND C4D SINGLE y 1.322 0.0200 1.322 0.0200 +KC1 C1A C2A SINGLE y 1.382 0.0111 1.382 0.0111 +KC1 C1A CHA SINGLE n 1.456 0.0115 1.456 0.0115 +KC1 C1A NA DOUBLE y 1.359 0.0200 1.359 0.0200 +KC1 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +KC1 C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +KC1 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +KC1 C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +KC1 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +KC1 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +KC1 C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +KC1 C2A C3A DOUBLE y 1.401 0.0200 1.401 0.0200 +KC1 C2A CAA SINGLE n 1.445 0.0100 1.445 0.0100 +KC1 C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +KC1 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +KC1 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +KC1 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +KC1 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +KC1 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +KC1 C3A C4A SINGLE y 1.379 0.0175 1.379 0.0175 +KC1 C3A CMA SINGLE n 1.500 0.0100 1.500 0.0100 +KC1 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +KC1 C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +KC1 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +KC1 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +KC1 C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +KC1 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +KC1 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +KC1 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +KC1 C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +KC1 C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +KC1 C4C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +KC1 C4D CHA DOUBLE n 1.462 0.0200 1.462 0.0200 +KC1 CAA CBA DOUBLE n 1.314 0.0138 1.314 0.0138 +KC1 CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +KC1 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +KC1 CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +KC1 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +KC1 CBA CGA SINGLE n 1.473 0.0100 1.473 0.0100 +KC1 CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +KC1 CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +KC1 CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +KC1 CGA O1A DOUBLE n 1.222 0.0149 1.222 0.0149 +KC1 CGA O2A SINGLE n 1.305 0.0165 1.305 0.0165 +KC1 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +KC1 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +KC1 CAA H1 SINGLE n 1.085 0.0150 0.941 0.0200 +KC1 CAB H2 SINGLE n 1.085 0.0150 0.945 0.0100 +KC1 CAC H3 SINGLE n 1.092 0.0100 0.985 0.0107 +KC1 CAC H4 SINGLE n 1.092 0.0100 0.985 0.0107 +KC1 CBA H5 SINGLE n 1.085 0.0150 0.936 0.0200 +KC1 CBB H6 SINGLE n 1.085 0.0150 0.943 0.0100 +KC1 CBB H7 SINGLE n 1.085 0.0150 0.943 0.0100 +KC1 CBC H8 SINGLE n 1.092 0.0100 0.975 0.0134 +KC1 CBC H9 SINGLE n 1.092 0.0100 0.975 0.0134 +KC1 CBC H10 SINGLE n 1.092 0.0100 0.975 0.0134 +KC1 CBD H11 SINGLE n 1.092 0.0100 0.986 0.0145 +KC1 CED H12 SINGLE n 1.092 0.0100 0.971 0.0163 +KC1 CED H13 SINGLE n 1.092 0.0100 0.971 0.0163 +KC1 CED H14 SINGLE n 1.092 0.0100 0.971 0.0163 +KC1 CHB H15 SINGLE n 1.085 0.0150 0.948 0.0107 +KC1 CHC H16 SINGLE n 1.085 0.0150 0.948 0.0107 +KC1 CHD H17 SINGLE n 1.085 0.0150 0.948 0.0107 +KC1 CMA H18 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMA H19 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMA H20 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMB H21 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMC H24 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +KC1 CMD H27 SINGLE n 1.092 0.0100 0.972 0.0113 +KC1 CMD H28 SINGLE n 1.092 0.0100 0.972 0.0113 +KC1 CMD H29 SINGLE n 1.092 0.0100 0.972 0.0113 +KC1 O2A H30 SINGLE n 0.966 0.0059 0.882 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KC1 C1B NB C4B 105.796 3.00 +KC1 C1D ND C4D 105.587 1.50 +KC1 C2A C1A CHA 127.183 3.00 +KC1 C2A C1A NA 108.613 1.50 +KC1 CHA C1A NA 124.204 3.00 +KC1 NB C1B C2B 109.291 1.50 +KC1 NB C1B CHB 122.477 3.00 +KC1 C2B C1B CHB 128.232 3.00 +KC1 C2C C1C CHC 128.506 3.00 +KC1 C2C C1C NC 108.743 1.50 +KC1 CHC C1C NC 122.751 3.00 +KC1 ND C1D C2D 109.276 1.50 +KC1 ND C1D CHD 122.485 3.00 +KC1 C2D C1D CHD 128.239 3.00 +KC1 C1A C2A C3A 107.366 3.00 +KC1 C1A C2A CAA 127.221 3.00 +KC1 C3A C2A CAA 125.413 3.00 +KC1 C1B C2B C3B 108.186 3.00 +KC1 C1B C2B CMB 126.778 1.50 +KC1 C3B C2B CMB 125.036 3.00 +KC1 C1C C2C C3C 108.632 3.00 +KC1 C1C C2C CMC 126.624 1.50 +KC1 C3C C2C CMC 124.744 3.00 +KC1 C1D C2D C3D 107.874 3.00 +KC1 C1D C2D CMD 126.185 3.00 +KC1 C3D C2D CMD 125.941 2.54 +KC1 C2A C3A C4A 108.190 3.00 +KC1 C2A C3A CMA 125.034 3.00 +KC1 C4A C3A CMA 126.775 1.50 +KC1 C2B C3B C4B 107.432 3.00 +KC1 C2B C3B CAB 125.770 3.00 +KC1 C4B C3B CAB 126.798 3.00 +KC1 C2C C3C C4C 108.632 3.00 +KC1 C2C C3C CAC 125.891 1.50 +KC1 C4C C3C CAC 125.476 3.00 +KC1 C2D C3D C4D 108.353 3.00 +KC1 C2D C3D CAD 143.145 2.44 +KC1 C4D C3D CAD 108.502 3.00 +KC1 C3A C4A CHB 128.230 3.00 +KC1 C3A C4A NA 109.295 1.50 +KC1 CHB C4A NA 122.475 3.00 +KC1 NB C4B C3B 109.294 2.29 +KC1 NB C4B CHC 121.757 3.00 +KC1 C3B C4B CHC 128.949 3.00 +KC1 C3C C4C CHD 128.506 3.00 +KC1 C3C C4C NC 108.743 1.50 +KC1 CHD C4C NC 122.751 3.00 +KC1 ND C4D C3D 108.910 3.00 +KC1 ND C4D CHA 138.251 3.00 +KC1 C3D C4D CHA 112.839 3.00 +KC1 C2A CAA CBA 127.399 2.20 +KC1 C2A CAA H1 116.288 1.61 +KC1 CBA CAA H1 116.313 1.77 +KC1 C3B CAB CBB 127.109 3.00 +KC1 C3B CAB H2 116.019 1.61 +KC1 CBB CAB H2 116.872 2.59 +KC1 C3C CAC CBC 112.705 1.50 +KC1 C3C CAC H3 109.068 1.50 +KC1 C3C CAC H4 109.068 1.50 +KC1 CBC CAC H3 108.996 1.50 +KC1 CBC CAC H4 108.996 1.50 +KC1 H3 CAC H4 107.849 1.50 +KC1 C3D CAD CBD 106.575 1.50 +KC1 C3D CAD OBD 130.496 1.50 +KC1 CBD CAD OBD 122.928 1.50 +KC1 CAA CBA CGA 122.682 3.00 +KC1 CAA CBA H5 119.183 1.50 +KC1 CGA CBA H5 118.135 3.00 +KC1 CAB CBB H6 119.970 1.50 +KC1 CAB CBB H7 119.970 1.50 +KC1 H6 CBB H7 120.061 1.50 +KC1 CAC CBC H8 109.532 1.50 +KC1 CAC CBC H9 109.532 1.50 +KC1 CAC CBC H10 109.532 1.50 +KC1 H8 CBC H9 109.323 2.47 +KC1 H8 CBC H10 109.323 2.47 +KC1 H9 CBC H10 109.323 2.47 +KC1 CAD CBD CGD 108.936 3.00 +KC1 CAD CBD CHA 104.366 1.50 +KC1 CAD CBD H11 112.478 3.00 +KC1 CGD CBD CHA 112.645 1.50 +KC1 CGD CBD H11 108.862 1.97 +KC1 CHA CBD H11 109.295 1.50 +KC1 O2D CED H12 109.385 1.50 +KC1 O2D CED H13 109.385 1.50 +KC1 O2D CED H14 109.385 1.50 +KC1 H12 CED H13 109.526 2.98 +KC1 H12 CED H14 109.526 2.98 +KC1 H13 CED H14 109.526 2.98 +KC1 CBA CGA O1A 123.748 1.50 +KC1 CBA CGA O2A 113.243 1.50 +KC1 O1A CGA O2A 123.009 2.18 +KC1 CBD CGD O1D 124.240 1.50 +KC1 CBD CGD O2D 111.943 1.50 +KC1 O1D CGD O2D 123.817 1.75 +KC1 C1A CHA C4D 127.812 3.00 +KC1 C1A CHA CBD 123.255 3.00 +KC1 C4D CHA CBD 108.933 1.50 +KC1 C1B CHB C4A 124.237 3.00 +KC1 C1B CHB H15 117.882 3.00 +KC1 C4A CHB H15 117.882 3.00 +KC1 C1C CHC C4B 124.237 3.00 +KC1 C1C CHC H16 117.882 3.00 +KC1 C4B CHC H16 117.882 3.00 +KC1 C1D CHD C4C 124.237 3.00 +KC1 C1D CHD H17 117.882 3.00 +KC1 C4C CHD H17 117.882 3.00 +KC1 C3A CMA H18 109.572 1.50 +KC1 C3A CMA H19 109.572 1.50 +KC1 C3A CMA H20 109.572 1.50 +KC1 H18 CMA H19 109.322 1.87 +KC1 H18 CMA H20 109.322 1.87 +KC1 H19 CMA H20 109.322 1.87 +KC1 C2B CMB H21 109.572 1.50 +KC1 C2B CMB H22 109.572 1.50 +KC1 C2B CMB H23 109.572 1.50 +KC1 H21 CMB H22 109.322 1.87 +KC1 H21 CMB H23 109.322 1.87 +KC1 H22 CMB H23 109.322 1.87 +KC1 C2C CMC H24 109.572 1.50 +KC1 C2C CMC H25 109.572 1.50 +KC1 C2C CMC H26 109.572 1.50 +KC1 H24 CMC H25 109.322 1.87 +KC1 H24 CMC H26 109.322 1.87 +KC1 H25 CMC H26 109.322 1.87 +KC1 C2D CMD H27 109.553 1.50 +KC1 C2D CMD H28 109.553 1.50 +KC1 C2D CMD H29 109.553 1.50 +KC1 H27 CMD H28 109.464 1.50 +KC1 H27 CMD H29 109.464 1.50 +KC1 H28 CMD H29 109.464 1.50 +KC1 C1A NA C4A 106.536 1.50 +KC1 C1C NC C4C 105.249 3.00 +KC1 CGA O2A H30 110.557 3.00 +KC1 CED O2D CGD 116.110 1.50 +KC1 NB MG NA 90.0 5.0 +KC1 NB MG ND 180.0 5.0 +KC1 NB MG NC 90.0 5.0 +KC1 NA MG ND 90.0 5.0 +KC1 NA MG NC 180.0 5.0 +KC1 ND MG NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KC1 const_61 C3B C4B NB C1B 0.000 0.0 1 +KC1 const_15 C2B C1B NB C4B 0.000 0.0 1 +KC1 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +KC1 const_12 CMA C3A C4A CHB 0.000 0.0 1 +KC1 sp2_sp3_31 C2A C3A CMA H18 150.000 20.0 6 +KC1 const_25 C2B C3B C4B NB 0.000 0.0 1 +KC1 const_28 CAB C3B C4B CHC 0.000 0.0 1 +KC1 sp2_sp2_89 C2B C3B CAB CBB 180.000 5.0 2 +KC1 sp2_sp2_92 C4B C3B CAB H2 180.000 5.0 2 +KC1 const_37 C2C C3C C4C NC 0.000 0.0 1 +KC1 const_40 CAC C3C C4C CHD 0.000 0.0 1 +KC1 sp2_sp3_38 C2C C3C CAC CBC -90.000 20.0 6 +KC1 const_53 C2D C3D C4D ND 0.000 0.0 1 +KC1 const_56 CAD C3D C4D CHA 0.000 0.0 1 +KC1 sp2_sp2_93 C4D C3D CAD CBD 0.000 5.0 1 +KC1 sp2_sp2_96 C2D C3D CAD OBD 0.000 5.0 1 +KC1 sp2_sp2_97 C3A C4A CHB C1B 180.000 5.0 2 +KC1 sp2_sp2_100 NA C4A CHB H15 180.000 5.0 2 +KC1 const_13 C3A C4A NA C1A 0.000 0.0 1 +KC1 sp2_sp2_101 C3B C4B CHC C1C 180.000 5.0 2 +KC1 sp2_sp2_104 NB C4B CHC H16 180.000 5.0 2 +KC1 sp2_sp2_105 C3C C4C CHD C1D 180.000 5.0 2 +KC1 sp2_sp2_108 NC C4C CHD H17 180.000 5.0 2 +KC1 const_41 C3C C4C NC C1C 0.000 0.0 1 +KC1 sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 +KC1 sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 +KC1 sp2_sp2_109 C2A CAA CBA CGA 180.000 5.0 2 +KC1 sp2_sp2_112 H1 CAA CBA H5 180.000 5.0 2 +KC1 sp2_sp2_113 C3B CAB CBB H6 180.000 5.0 2 +KC1 sp2_sp2_116 H2 CAB CBB H7 180.000 5.0 2 +KC1 const_63 C3D C4D ND C1D 0.000 0.0 1 +KC1 const_43 C2D C1D ND C4D 0.000 0.0 1 +KC1 sp3_sp3_1 C3C CAC CBC H8 180.000 10.0 3 +KC1 sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 +KC1 sp2_sp2_117 CAA CBA CGA O2A 180.000 5.0 2 +KC1 sp2_sp2_120 H5 CBA CGA O1A 180.000 5.0 2 +KC1 sp2_sp3_43 O1D CGD CBD CAD 0.000 20.0 6 +KC1 sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 +KC1 sp3_sp3_11 H12 CED O2D CGD -60.000 20.0 3 +KC1 sp2_sp2_121 CBA CGA O2A H30 180.000 5.0 2 +KC1 sp2_sp2_123 CBD CGD O2D CED 180.000 5.0 2 +KC1 sp2_sp2_65 C2A C1A CHA CBD 180.000 5.0 2 +KC1 sp2_sp2_68 NA C1A CHA C4D 180.000 5.0 2 +KC1 const_69 C2A C1A NA C4A 0.000 0.0 1 +KC1 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +KC1 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +KC1 sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 +KC1 sp2_sp2_74 NB C1B CHB H15 180.000 5.0 2 +KC1 const_17 NB C1B C2B C3B 0.000 0.0 1 +KC1 const_20 CHB C1B C2B CMB 0.000 0.0 1 +KC1 sp2_sp2_75 C2C C1C CHC C4B 180.000 5.0 2 +KC1 sp2_sp2_78 NC C1C CHC H16 180.000 5.0 2 +KC1 const_79 C2C C1C NC C4C 0.000 0.0 1 +KC1 const_29 NC C1C C2C C3C 0.000 0.0 1 +KC1 const_32 CHC C1C C2C CMC 0.000 0.0 1 +KC1 sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +KC1 sp2_sp2_84 ND C1D CHD H17 180.000 5.0 2 +KC1 const_45 ND C1D C2D C3D 0.000 0.0 1 +KC1 const_48 CHD C1D C2D CMD 0.000 0.0 1 +KC1 const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +KC1 const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +KC1 sp2_sp2_85 C1A C2A CAA CBA 180.000 5.0 2 +KC1 sp2_sp2_88 C3A C2A CAA H1 180.000 5.0 2 +KC1 const_21 C1B C2B C3B C4B 0.000 0.0 1 +KC1 const_24 CMB C2B C3B CAB 0.000 0.0 1 +KC1 sp2_sp3_13 C1B C2B CMB H21 150.000 20.0 6 +KC1 const_33 C1C C2C C3C C4C 0.000 0.0 1 +KC1 const_36 CMC C2C C3C CAC 0.000 0.0 1 +KC1 sp2_sp3_19 C1C C2C CMC H24 150.000 20.0 6 +KC1 const_49 C1D C2D C3D C4D 0.000 0.0 1 +KC1 const_52 CMD C2D C3D CAD 0.000 0.0 1 +KC1 sp2_sp3_25 C1D C2D CMD H27 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KC1 chir_1 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KC1 plan-1 C1B 0.020 +KC1 plan-1 C2B 0.020 +KC1 plan-1 C3B 0.020 +KC1 plan-1 C4B 0.020 +KC1 plan-1 CAB 0.020 +KC1 plan-1 CHB 0.020 +KC1 plan-1 CHC 0.020 +KC1 plan-1 CMB 0.020 +KC1 plan-1 NB 0.020 +KC1 plan-2 C1A 0.020 +KC1 plan-2 C2A 0.020 +KC1 plan-2 C3A 0.020 +KC1 plan-2 C4A 0.020 +KC1 plan-2 CAA 0.020 +KC1 plan-2 CHA 0.020 +KC1 plan-2 CHB 0.020 +KC1 plan-2 CMA 0.020 +KC1 plan-2 NA 0.020 +KC1 plan-3 C1C 0.020 +KC1 plan-3 C2C 0.020 +KC1 plan-3 C3C 0.020 +KC1 plan-3 C4C 0.020 +KC1 plan-3 CAC 0.020 +KC1 plan-3 CHC 0.020 +KC1 plan-3 CHD 0.020 +KC1 plan-3 CMC 0.020 +KC1 plan-3 NC 0.020 +KC1 plan-4 C1D 0.020 +KC1 plan-4 C2D 0.020 +KC1 plan-4 C3D 0.020 +KC1 plan-4 C4D 0.020 +KC1 plan-4 CAD 0.020 +KC1 plan-4 CHA 0.020 +KC1 plan-4 CHD 0.020 +KC1 plan-4 CMD 0.020 +KC1 plan-4 ND 0.020 +KC1 plan-5 C2A 0.020 +KC1 plan-5 CAA 0.020 +KC1 plan-5 CBA 0.020 +KC1 plan-5 H1 0.020 +KC1 plan-6 C3B 0.020 +KC1 plan-6 CAB 0.020 +KC1 plan-6 CBB 0.020 +KC1 plan-6 H2 0.020 +KC1 plan-7 C3D 0.020 +KC1 plan-7 CAD 0.020 +KC1 plan-7 CBD 0.020 +KC1 plan-7 OBD 0.020 +KC1 plan-8 CAA 0.020 +KC1 plan-8 CBA 0.020 +KC1 plan-8 CGA 0.020 +KC1 plan-8 H5 0.020 +KC1 plan-9 CAB 0.020 +KC1 plan-9 CBB 0.020 +KC1 plan-9 H6 0.020 +KC1 plan-9 H7 0.020 +KC1 plan-10 CBA 0.020 +KC1 plan-10 CGA 0.020 +KC1 plan-10 O1A 0.020 +KC1 plan-10 O2A 0.020 +KC1 plan-11 CBD 0.020 +KC1 plan-11 CGD 0.020 +KC1 plan-11 O1D 0.020 +KC1 plan-11 O2D 0.020 +KC1 plan-12 C1A 0.020 +KC1 plan-12 C4D 0.020 +KC1 plan-12 CBD 0.020 +KC1 plan-12 CHA 0.020 +KC1 plan-13 C1B 0.020 +KC1 plan-13 C4A 0.020 +KC1 plan-13 CHB 0.020 +KC1 plan-13 H15 0.020 +KC1 plan-14 C1C 0.020 +KC1 plan-14 C4B 0.020 +KC1 plan-14 CHC 0.020 +KC1 plan-14 H16 0.020 +KC1 plan-15 C1D 0.020 +KC1 plan-15 C4C 0.020 +KC1 plan-15 CHD 0.020 +KC1 plan-15 H17 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KC1 ring-1 NB YES +KC1 ring-1 C1B YES +KC1 ring-1 C2B YES +KC1 ring-1 C3B YES +KC1 ring-1 C4B YES +KC1 ring-2 C1A YES +KC1 ring-2 C2A YES +KC1 ring-2 C3A YES +KC1 ring-2 C4A YES +KC1 ring-2 NA YES +KC1 ring-3 C1C YES +KC1 ring-3 C2C YES +KC1 ring-3 C3C YES +KC1 ring-3 C4C YES +KC1 ring-3 NC YES +KC1 ring-4 ND YES +KC1 ring-4 C1D YES +KC1 ring-4 C2D YES +KC1 ring-4 C3D YES +KC1 ring-4 C4D YES +KC1 ring-5 C3D NO +KC1 ring-5 C4D NO +KC1 ring-5 CAD NO +KC1 ring-5 CBD NO +KC1 ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KC1 acedrg 290 "dictionary generator" +KC1 acedrg_database 12 "data source" +KC1 rdkit 2019.09.1 "Chemoinformatics tool" +KC1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KC1 servalcat 0.4.62 'optimization tool' diff --git a/k/KC2.cif b/k/KC2.cif new file mode 100644 index 0000000000..4bbe67e3a0 --- /dev/null +++ b/k/KC2.cif @@ -0,0 +1,645 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KC2 KC2 "Chlorophyll c2" NON-POLYMER 72 44 . + +data_comp_KC2 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KC2 MG MG MG MG 2.00 -21.556 -11.997 10.716 +KC2 NB NB N NRD5 -1 -22.437 -12.965 12.318 +KC2 ND ND N NRD5 -1 -20.707 -10.925 9.192 +KC2 C1A C1A C CR5 0 -19.481 -13.917 9.216 +KC2 C1B C1B C CR5 0 -22.216 -14.242 12.695 +KC2 C1C C1C C CR5 0 -23.359 -9.999 12.281 +KC2 C1D C1D C CR5 0 -20.969 -9.668 8.662 +KC2 C2A C2A C CR5 0 -18.754 -15.067 9.511 +KC2 C2B C2B C CR5 0 -22.797 -14.472 13.942 +KC2 C2C C2C C CR5 0 -23.868 -8.701 12.297 +KC2 C2D C2D C CR5 0 -20.344 -9.543 7.405 +KC2 C3A C3A C CR5 0 -19.453 -15.713 10.553 +KC2 C3B C3B C CR5 0 -23.419 -13.260 14.350 +KC2 C3C C3C C CR5 0 -23.362 -8.018 11.166 +KC2 C3D C3D C CR55 0 -19.686 -10.769 7.201 +KC2 C4A C4A C CR5 0 -20.533 -14.910 10.894 +KC2 C4B C4B C CR5 0 -23.220 -12.369 13.297 +KC2 C4C C4C C CR5 0 -22.514 -8.927 10.535 +KC2 C4D C4D C CR55 0 -19.938 -11.555 8.327 +KC2 CAA CAA C C1 0 -17.597 -15.679 8.884 +KC2 CAB CAB C C1 0 -24.235 -12.967 15.557 +KC2 CAC CAC C C1 0 -23.648 -6.592 10.852 +KC2 CAD CAD C CR5 0 -18.844 -11.518 6.265 +KC2 CBA CBA C C1 0 -16.452 -15.113 8.550 +KC2 CBB CBB C C2 0 -24.143 -13.349 16.811 +KC2 CBC CBC C C2 0 -22.947 -5.662 10.247 +KC2 CBD CBD C CH1 0 -18.608 -12.899 6.888 +KC2 CED CED C CH3 0 -17.772 -14.787 4.185 +KC2 CGA CGA C C 0 -15.226 -15.768 8.049 +KC2 CGD CGD C C 0 -19.156 -13.981 5.958 +KC2 CHA CHA C CR5 0 -19.314 -12.859 8.217 +KC2 CHB CHB C C1 0 -21.455 -15.139 11.930 +KC2 CHC CHC C C1 0 -23.634 -11.016 13.217 +KC2 CHD CHD C C1 0 -21.764 -8.746 9.340 +KC2 CMA CMA C CH3 0 -19.033 -17.000 11.213 +KC2 CMB CMB C CH3 0 -22.769 -15.764 14.713 +KC2 CMC CMC C CH3 0 -24.815 -8.115 13.311 +KC2 CMD CMD C CH3 0 -20.335 -8.393 6.451 +KC2 NA NA N NRD5 0 -20.541 -13.808 10.105 +KC2 NC NC N NRD5 0 -22.540 -10.153 11.207 +KC2 O1A O1A O O 0 -14.208 -15.149 7.769 +KC2 O1D O1D O O 0 -20.311 -14.063 5.636 +KC2 O2A O2A O OH1 0 -15.316 -17.072 7.924 +KC2 O2D O2D O O 0 -18.207 -14.847 5.570 +KC2 OBD OBD O O 0 -18.373 -11.188 5.186 +KC2 H1 H1 H H 0 -17.600 -16.615 8.849 +KC2 H2 H2 H H 0 -24.896 -12.302 15.444 +KC2 H3 H3 H H 0 -24.451 -6.249 11.212 +KC2 H6 H6 H H 0 -16.379 -14.184 8.626 +KC2 H7 H7 H H 0 -24.763 -13.028 17.445 +KC2 H8 H8 H H 0 -23.469 -13.951 17.077 +KC2 H9 H9 H H 0 -23.303 -4.794 10.152 +KC2 H10 H10 H H 0 -22.095 -5.861 9.898 +KC2 H12 H12 H H 0 -17.647 -13.046 7.030 +KC2 H13 H13 H H 0 -18.528 -14.959 3.601 +KC2 H14 H14 H H 0 -17.086 -15.457 4.034 +KC2 H15 H15 H H 0 -17.409 -13.906 3.998 +KC2 H16 H16 H H 0 -21.483 -16.034 12.235 +KC2 H17 H17 H H 0 -24.199 -10.752 13.928 +KC2 H18 H18 H H 0 -21.833 -7.898 8.927 +KC2 H19 H19 H H 0 -19.408 -17.058 12.105 +KC2 H20 H20 H H 0 -18.066 -17.037 11.283 +KC2 H21 H21 H H 0 -19.346 -17.753 10.685 +KC2 H22 H22 H H 0 -22.796 -15.586 15.663 +KC2 H23 H23 H H 0 -21.955 -16.252 14.513 +KC2 H24 H24 H H 0 -23.536 -16.306 14.466 +KC2 H25 H25 H H 0 -24.684 -7.156 13.376 +KC2 H26 H26 H H 0 -24.651 -8.507 14.184 +KC2 H27 H27 H H 0 -25.730 -8.297 13.045 +KC2 H28 H28 H H 0 -19.510 -8.405 5.937 +KC2 H29 H29 H H 0 -20.395 -7.559 6.946 +KC2 H30 H30 H H 0 -21.094 -8.466 5.847 +KC2 H31 H31 H H 0 -14.569 -17.436 7.623 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KC2 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +KC2 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +KC2 C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +KC2 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC2 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC2 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +KC2 C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCH){1|C<4>,2|C<3>} +KC2 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC2 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC2 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +KC2 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +KC2 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +KC2 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +KC2 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +KC2 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +KC2 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC2 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +KC2 C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +KC2 CAA C(C[5a]C[5a]2)(CCH)(H) +KC2 CAB C(C[5a]C[5a]2)(CHH)(H) +KC2 CAC C(C[5a]C[5a]2)(CHH)(H) +KC2 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +KC2 CBA C(CC[5a]H)(COO)(H) +KC2 CBB C(CC[5a]H)(H)2 +KC2 CBC C(CC[5a]H)(H)2 +KC2 CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +KC2 CED C(OC)(H)3 +KC2 CGA C(CCH)(OH)(O) +KC2 CGD C(C[5]C[5]2H)(OC)(O) +KC2 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|O<1>,5|C<3>} +KC2 CHB C(C[5a]C[5a]N[5a])2(H) +KC2 CHC C(C[5a]C[5a]N[5a])2(H) +KC2 CHD C(C[5a]C[5a]N[5a])2(H) +KC2 CMA C(C[5a]C[5a]2)(H)3 +KC2 CMB C(C[5a]C[5a]2)(H)3 +KC2 CMC C(C[5a]C[5a]2)(H)3 +KC2 CMD C(C[5a]C[5,5a]C[5a])(H)3 +KC2 NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +KC2 NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +KC2 O1A O(CCO) +KC2 O1D O(CC[5]O) +KC2 O2A O(CCO)(H) +KC2 O2D O(CC[5]O)(CH3) +KC2 OBD O(C[5]C[5,5a]C[5]) +KC2 H1 H(CC[5a]C) +KC2 H2 H(CC[5a]C) +KC2 H3 H(CC[5a]C) +KC2 H6 H(CCC) +KC2 H7 H(CCH) +KC2 H8 H(CCH) +KC2 H9 H(CCH) +KC2 H10 H(CCH) +KC2 H12 H(C[5]C[5]2C) +KC2 H13 H(CHHO) +KC2 H14 H(CHHO) +KC2 H15 H(CHHO) +KC2 H16 H(CC[5a]2) +KC2 H17 H(CC[5a]2) +KC2 H18 H(CC[5a]2) +KC2 H19 H(CC[5a]HH) +KC2 H20 H(CC[5a]HH) +KC2 H21 H(CC[5a]HH) +KC2 H22 H(CC[5a]HH) +KC2 H23 H(CC[5a]HH) +KC2 H24 H(CC[5a]HH) +KC2 H25 H(CC[5a]HH) +KC2 H26 H(CC[5a]HH) +KC2 H27 H(CC[5a]HH) +KC2 H28 H(CC[5a]HH) +KC2 H29 H(CC[5a]HH) +KC2 H30 H(CC[5a]HH) +KC2 H31 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KC2 NB MG SING n 2.08 0.04 2.08 0.04 +KC2 ND MG SING n 2.08 0.04 2.08 0.04 +KC2 NA MG SING n 2.08 0.04 2.08 0.04 +KC2 NC MG SING n 2.08 0.04 2.08 0.04 +KC2 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +KC2 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +KC2 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +KC2 ND C4D SINGLE y 1.322 0.0200 1.322 0.0200 +KC2 C1A C2A SINGLE y 1.382 0.0111 1.382 0.0111 +KC2 C1A CHA SINGLE n 1.456 0.0115 1.456 0.0115 +KC2 C1A NA DOUBLE y 1.359 0.0200 1.359 0.0200 +KC2 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +KC2 C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +KC2 C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +KC2 C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +KC2 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +KC2 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +KC2 C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +KC2 C2A C3A DOUBLE y 1.401 0.0200 1.401 0.0200 +KC2 C2A CAA SINGLE n 1.445 0.0100 1.445 0.0100 +KC2 C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +KC2 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +KC2 C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +KC2 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +KC2 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +KC2 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +KC2 C3A C4A SINGLE y 1.379 0.0175 1.379 0.0175 +KC2 C3A CMA SINGLE n 1.500 0.0100 1.500 0.0100 +KC2 C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +KC2 C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +KC2 C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +KC2 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +KC2 C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +KC2 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +KC2 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +KC2 C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +KC2 C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +KC2 C4C CHD SINGLE n 1.407 0.0200 1.407 0.0200 +KC2 C4C NC DOUBLE y 1.388 0.0142 1.388 0.0142 +KC2 C4D CHA DOUBLE n 1.462 0.0200 1.462 0.0200 +KC2 CAA CBA DOUBLE n 1.314 0.0138 1.314 0.0138 +KC2 CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +KC2 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +KC2 CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +KC2 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +KC2 CBA CGA SINGLE n 1.473 0.0100 1.473 0.0100 +KC2 CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +KC2 CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +KC2 CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +KC2 CGA O1A DOUBLE n 1.222 0.0149 1.222 0.0149 +KC2 CGA O2A SINGLE n 1.305 0.0165 1.305 0.0165 +KC2 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +KC2 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +KC2 CAA H1 SINGLE n 1.085 0.0150 0.941 0.0200 +KC2 CAB H2 SINGLE n 1.085 0.0150 0.945 0.0100 +KC2 CAC H3 SINGLE n 1.085 0.0150 0.945 0.0100 +KC2 CBA H6 SINGLE n 1.085 0.0150 0.936 0.0200 +KC2 CBB H7 SINGLE n 1.085 0.0150 0.943 0.0100 +KC2 CBB H8 SINGLE n 1.085 0.0150 0.943 0.0100 +KC2 CBC H9 SINGLE n 1.085 0.0150 0.943 0.0100 +KC2 CBC H10 SINGLE n 1.085 0.0150 0.943 0.0100 +KC2 CBD H12 SINGLE n 1.092 0.0100 0.986 0.0145 +KC2 CED H13 SINGLE n 1.092 0.0100 0.971 0.0163 +KC2 CED H14 SINGLE n 1.092 0.0100 0.971 0.0163 +KC2 CED H15 SINGLE n 1.092 0.0100 0.971 0.0163 +KC2 CHB H16 SINGLE n 1.085 0.0150 0.948 0.0107 +KC2 CHC H17 SINGLE n 1.085 0.0150 0.948 0.0107 +KC2 CHD H18 SINGLE n 1.085 0.0150 0.948 0.0107 +KC2 CMA H19 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMA H20 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMA H21 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMB H24 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMC H26 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMC H27 SINGLE n 1.092 0.0100 0.971 0.0135 +KC2 CMD H28 SINGLE n 1.092 0.0100 0.972 0.0113 +KC2 CMD H29 SINGLE n 1.092 0.0100 0.972 0.0113 +KC2 CMD H30 SINGLE n 1.092 0.0100 0.972 0.0113 +KC2 O2A H31 SINGLE n 0.966 0.0059 0.882 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KC2 C1B NB C4B 105.796 3.00 +KC2 C1D ND C4D 105.587 1.50 +KC2 C2A C1A CHA 127.183 3.00 +KC2 C2A C1A NA 108.613 1.50 +KC2 CHA C1A NA 124.204 3.00 +KC2 NB C1B C2B 109.291 1.50 +KC2 NB C1B CHB 122.477 3.00 +KC2 C2B C1B CHB 128.232 3.00 +KC2 C2C C1C CHC 128.232 3.00 +KC2 C2C C1C NC 109.291 1.50 +KC2 CHC C1C NC 122.477 3.00 +KC2 ND C1D C2D 109.276 1.50 +KC2 ND C1D CHD 122.485 3.00 +KC2 C2D C1D CHD 128.239 3.00 +KC2 C1A C2A C3A 107.366 3.00 +KC2 C1A C2A CAA 127.221 3.00 +KC2 C3A C2A CAA 125.413 3.00 +KC2 C1B C2B C3B 108.186 3.00 +KC2 C1B C2B CMB 126.778 1.50 +KC2 C3B C2B CMB 125.036 3.00 +KC2 C1C C2C C3C 108.186 3.00 +KC2 C1C C2C CMC 126.778 1.50 +KC2 C3C C2C CMC 125.036 3.00 +KC2 C1D C2D C3D 107.874 3.00 +KC2 C1D C2D CMD 126.185 3.00 +KC2 C3D C2D CMD 125.941 2.54 +KC2 C2A C3A C4A 108.190 3.00 +KC2 C2A C3A CMA 125.034 3.00 +KC2 C4A C3A CMA 126.775 1.50 +KC2 C2B C3B C4B 107.432 3.00 +KC2 C2B C3B CAB 125.770 3.00 +KC2 C4B C3B CAB 126.798 3.00 +KC2 C2C C3C C4C 107.432 3.00 +KC2 C2C C3C CAC 125.770 3.00 +KC2 C4C C3C CAC 126.798 3.00 +KC2 C2D C3D C4D 108.353 3.00 +KC2 C2D C3D CAD 143.145 2.44 +KC2 C4D C3D CAD 108.502 3.00 +KC2 C3A C4A CHB 128.230 3.00 +KC2 C3A C4A NA 109.295 1.50 +KC2 CHB C4A NA 122.475 3.00 +KC2 NB C4B C3B 109.294 2.29 +KC2 NB C4B CHC 121.757 3.00 +KC2 C3B C4B CHC 128.949 3.00 +KC2 C3C C4C CHD 128.949 3.00 +KC2 C3C C4C NC 109.294 2.29 +KC2 CHD C4C NC 121.757 3.00 +KC2 ND C4D C3D 108.910 3.00 +KC2 ND C4D CHA 138.251 3.00 +KC2 C3D C4D CHA 112.839 3.00 +KC2 C2A CAA CBA 127.399 2.20 +KC2 C2A CAA H1 116.288 1.61 +KC2 CBA CAA H1 116.313 1.77 +KC2 C3B CAB CBB 127.109 3.00 +KC2 C3B CAB H2 116.019 1.61 +KC2 CBB CAB H2 116.872 2.59 +KC2 C3C CAC CBC 127.109 3.00 +KC2 C3C CAC H3 116.019 1.61 +KC2 CBC CAC H3 116.872 2.59 +KC2 C3D CAD CBD 106.575 1.50 +KC2 C3D CAD OBD 130.496 1.50 +KC2 CBD CAD OBD 122.928 1.50 +KC2 CAA CBA CGA 122.682 3.00 +KC2 CAA CBA H6 119.183 1.50 +KC2 CGA CBA H6 118.135 3.00 +KC2 CAB CBB H7 119.970 1.50 +KC2 CAB CBB H8 119.970 1.50 +KC2 H7 CBB H8 120.061 1.50 +KC2 CAC CBC H9 119.970 1.50 +KC2 CAC CBC H10 119.970 1.50 +KC2 H9 CBC H10 120.061 1.50 +KC2 CAD CBD CGD 108.936 3.00 +KC2 CAD CBD CHA 104.366 1.50 +KC2 CAD CBD H12 112.478 3.00 +KC2 CGD CBD CHA 112.645 1.50 +KC2 CGD CBD H12 108.862 1.97 +KC2 CHA CBD H12 109.295 1.50 +KC2 O2D CED H13 109.385 1.50 +KC2 O2D CED H14 109.385 1.50 +KC2 O2D CED H15 109.385 1.50 +KC2 H13 CED H14 109.526 2.98 +KC2 H13 CED H15 109.526 2.98 +KC2 H14 CED H15 109.526 2.98 +KC2 CBA CGA O1A 123.748 1.50 +KC2 CBA CGA O2A 113.243 1.50 +KC2 O1A CGA O2A 123.009 2.18 +KC2 CBD CGD O1D 124.240 1.50 +KC2 CBD CGD O2D 111.943 1.50 +KC2 O1D CGD O2D 123.817 1.75 +KC2 C1A CHA C4D 127.812 3.00 +KC2 C1A CHA CBD 123.255 3.00 +KC2 C4D CHA CBD 108.933 1.50 +KC2 C1B CHB C4A 124.237 3.00 +KC2 C1B CHB H16 117.882 3.00 +KC2 C4A CHB H16 117.882 3.00 +KC2 C1C CHC C4B 124.237 3.00 +KC2 C1C CHC H17 117.882 3.00 +KC2 C4B CHC H17 117.882 3.00 +KC2 C1D CHD C4C 124.237 3.00 +KC2 C1D CHD H18 117.882 3.00 +KC2 C4C CHD H18 117.882 3.00 +KC2 C3A CMA H19 109.572 1.50 +KC2 C3A CMA H20 109.572 1.50 +KC2 C3A CMA H21 109.572 1.50 +KC2 H19 CMA H20 109.322 1.87 +KC2 H19 CMA H21 109.322 1.87 +KC2 H20 CMA H21 109.322 1.87 +KC2 C2B CMB H22 109.572 1.50 +KC2 C2B CMB H23 109.572 1.50 +KC2 C2B CMB H24 109.572 1.50 +KC2 H22 CMB H23 109.322 1.87 +KC2 H22 CMB H24 109.322 1.87 +KC2 H23 CMB H24 109.322 1.87 +KC2 C2C CMC H25 109.572 1.50 +KC2 C2C CMC H26 109.572 1.50 +KC2 C2C CMC H27 109.572 1.50 +KC2 H25 CMC H26 109.322 1.87 +KC2 H25 CMC H27 109.322 1.87 +KC2 H26 CMC H27 109.322 1.87 +KC2 C2D CMD H28 109.553 1.50 +KC2 C2D CMD H29 109.553 1.50 +KC2 C2D CMD H30 109.553 1.50 +KC2 H28 CMD H29 109.464 1.50 +KC2 H28 CMD H30 109.464 1.50 +KC2 H29 CMD H30 109.464 1.50 +KC2 C1A NA C4A 106.536 1.50 +KC2 C1C NC C4C 105.796 3.00 +KC2 CGA O2A H31 110.557 3.00 +KC2 CED O2D CGD 116.110 1.50 +KC2 ND MG NB 180.0 5.0 +KC2 ND MG NC 90.0 5.0 +KC2 ND MG NA 90.0 5.0 +KC2 NB MG NC 90.0 5.0 +KC2 NB MG NA 90.0 5.0 +KC2 NC MG NA 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KC2 const_61 C3B C4B NB C1B 0.000 0.0 1 +KC2 const_15 C2B C1B NB C4B 0.000 0.0 1 +KC2 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +KC2 const_12 CMA C3A C4A CHB 0.000 0.0 1 +KC2 sp2_sp3_31 C2A C3A CMA H19 150.000 20.0 6 +KC2 const_25 C2B C3B C4B NB 0.000 0.0 1 +KC2 const_28 CAB C3B C4B CHC 0.000 0.0 1 +KC2 sp2_sp2_89 C2B C3B CAB CBB 180.000 5.0 2 +KC2 sp2_sp2_92 C4B C3B CAB H2 180.000 5.0 2 +KC2 const_37 C2C C3C C4C NC 0.000 0.0 1 +KC2 const_40 CAC C3C C4C CHD 0.000 0.0 1 +KC2 sp2_sp2_93 C2C C3C CAC CBC 180.000 5.0 2 +KC2 sp2_sp2_96 C4C C3C CAC H3 180.000 5.0 2 +KC2 const_53 C2D C3D C4D ND 0.000 0.0 1 +KC2 const_56 CAD C3D C4D CHA 0.000 0.0 1 +KC2 sp2_sp2_97 C4D C3D CAD CBD 0.000 5.0 1 +KC2 sp2_sp2_100 C2D C3D CAD OBD 0.000 5.0 1 +KC2 sp2_sp2_101 C3A C4A CHB C1B 180.000 5.0 2 +KC2 sp2_sp2_104 NA C4A CHB H16 180.000 5.0 2 +KC2 const_13 C3A C4A NA C1A 0.000 0.0 1 +KC2 sp2_sp2_105 C3B C4B CHC C1C 180.000 5.0 2 +KC2 sp2_sp2_108 NB C4B CHC H17 180.000 5.0 2 +KC2 sp2_sp2_109 C3C C4C CHD C1D 180.000 5.0 2 +KC2 sp2_sp2_112 NC C4C CHD H18 180.000 5.0 2 +KC2 const_41 C3C C4C NC C1C 0.000 0.0 1 +KC2 sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 +KC2 sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 +KC2 sp2_sp2_113 C2A CAA CBA CGA 180.000 5.0 2 +KC2 sp2_sp2_116 H1 CAA CBA H6 180.000 5.0 2 +KC2 sp2_sp2_117 C3B CAB CBB H7 180.000 5.0 2 +KC2 sp2_sp2_120 H2 CAB CBB H8 180.000 5.0 2 +KC2 const_63 C3D C4D ND C1D 0.000 0.0 1 +KC2 const_43 C2D C1D ND C4D 0.000 0.0 1 +KC2 sp2_sp2_121 C3C CAC CBC H9 180.000 5.0 2 +KC2 sp2_sp2_124 H3 CAC CBC H10 180.000 5.0 2 +KC2 sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 +KC2 sp2_sp2_125 CAA CBA CGA O2A 180.000 5.0 2 +KC2 sp2_sp2_128 H6 CBA CGA O1A 180.000 5.0 2 +KC2 sp2_sp3_37 O1D CGD CBD CAD 0.000 20.0 6 +KC2 sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 +KC2 sp3_sp3_2 H13 CED O2D CGD -60.000 20.0 3 +KC2 sp2_sp2_129 CBA CGA O2A H31 180.000 5.0 2 +KC2 sp2_sp2_131 CBD CGD O2D CED 180.000 5.0 2 +KC2 sp2_sp2_65 C2A C1A CHA CBD 180.000 5.0 2 +KC2 sp2_sp2_68 NA C1A CHA C4D 180.000 5.0 2 +KC2 const_69 C2A C1A NA C4A 0.000 0.0 1 +KC2 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +KC2 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +KC2 sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 +KC2 sp2_sp2_74 NB C1B CHB H16 180.000 5.0 2 +KC2 const_17 NB C1B C2B C3B 0.000 0.0 1 +KC2 const_20 CHB C1B C2B CMB 0.000 0.0 1 +KC2 sp2_sp2_75 C2C C1C CHC C4B 180.000 5.0 2 +KC2 sp2_sp2_78 NC C1C CHC H17 180.000 5.0 2 +KC2 const_79 C2C C1C NC C4C 0.000 0.0 1 +KC2 const_29 NC C1C C2C C3C 0.000 0.0 1 +KC2 const_32 CHC C1C C2C CMC 0.000 0.0 1 +KC2 sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +KC2 sp2_sp2_84 ND C1D CHD H18 180.000 5.0 2 +KC2 const_45 ND C1D C2D C3D 0.000 0.0 1 +KC2 const_48 CHD C1D C2D CMD 0.000 0.0 1 +KC2 const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +KC2 const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +KC2 sp2_sp2_85 C1A C2A CAA CBA 180.000 5.0 2 +KC2 sp2_sp2_88 C3A C2A CAA H1 180.000 5.0 2 +KC2 const_21 C1B C2B C3B C4B 0.000 0.0 1 +KC2 const_24 CMB C2B C3B CAB 0.000 0.0 1 +KC2 sp2_sp3_13 C1B C2B CMB H22 150.000 20.0 6 +KC2 const_33 C1C C2C C3C C4C 0.000 0.0 1 +KC2 const_36 CMC C2C C3C CAC 0.000 0.0 1 +KC2 sp2_sp3_19 C1C C2C CMC H25 150.000 20.0 6 +KC2 const_49 C1D C2D C3D C4D 0.000 0.0 1 +KC2 const_52 CMD C2D C3D CAD 0.000 0.0 1 +KC2 sp2_sp3_25 C1D C2D CMD H28 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KC2 chir_1 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KC2 plan-1 C1B 0.020 +KC2 plan-1 C2B 0.020 +KC2 plan-1 C3B 0.020 +KC2 plan-1 C4B 0.020 +KC2 plan-1 CAB 0.020 +KC2 plan-1 CHB 0.020 +KC2 plan-1 CHC 0.020 +KC2 plan-1 CMB 0.020 +KC2 plan-1 NB 0.020 +KC2 plan-2 C1A 0.020 +KC2 plan-2 C2A 0.020 +KC2 plan-2 C3A 0.020 +KC2 plan-2 C4A 0.020 +KC2 plan-2 CAA 0.020 +KC2 plan-2 CHA 0.020 +KC2 plan-2 CHB 0.020 +KC2 plan-2 CMA 0.020 +KC2 plan-2 NA 0.020 +KC2 plan-3 C1C 0.020 +KC2 plan-3 C2C 0.020 +KC2 plan-3 C3C 0.020 +KC2 plan-3 C4C 0.020 +KC2 plan-3 CAC 0.020 +KC2 plan-3 CHC 0.020 +KC2 plan-3 CHD 0.020 +KC2 plan-3 CMC 0.020 +KC2 plan-3 NC 0.020 +KC2 plan-4 C1D 0.020 +KC2 plan-4 C2D 0.020 +KC2 plan-4 C3D 0.020 +KC2 plan-4 C4D 0.020 +KC2 plan-4 CAD 0.020 +KC2 plan-4 CHA 0.020 +KC2 plan-4 CHD 0.020 +KC2 plan-4 CMD 0.020 +KC2 plan-4 ND 0.020 +KC2 plan-5 C2A 0.020 +KC2 plan-5 CAA 0.020 +KC2 plan-5 CBA 0.020 +KC2 plan-5 H1 0.020 +KC2 plan-6 C3B 0.020 +KC2 plan-6 CAB 0.020 +KC2 plan-6 CBB 0.020 +KC2 plan-6 H2 0.020 +KC2 plan-7 C3C 0.020 +KC2 plan-7 CAC 0.020 +KC2 plan-7 CBC 0.020 +KC2 plan-7 H3 0.020 +KC2 plan-8 C3D 0.020 +KC2 plan-8 CAD 0.020 +KC2 plan-8 CBD 0.020 +KC2 plan-8 OBD 0.020 +KC2 plan-9 CAA 0.020 +KC2 plan-9 CBA 0.020 +KC2 plan-9 CGA 0.020 +KC2 plan-9 H6 0.020 +KC2 plan-10 CAB 0.020 +KC2 plan-10 CBB 0.020 +KC2 plan-10 H7 0.020 +KC2 plan-10 H8 0.020 +KC2 plan-11 CAC 0.020 +KC2 plan-11 CBC 0.020 +KC2 plan-11 H10 0.020 +KC2 plan-11 H9 0.020 +KC2 plan-12 CBA 0.020 +KC2 plan-12 CGA 0.020 +KC2 plan-12 O1A 0.020 +KC2 plan-12 O2A 0.020 +KC2 plan-13 CBD 0.020 +KC2 plan-13 CGD 0.020 +KC2 plan-13 O1D 0.020 +KC2 plan-13 O2D 0.020 +KC2 plan-14 C1A 0.020 +KC2 plan-14 C4D 0.020 +KC2 plan-14 CBD 0.020 +KC2 plan-14 CHA 0.020 +KC2 plan-15 C1B 0.020 +KC2 plan-15 C4A 0.020 +KC2 plan-15 CHB 0.020 +KC2 plan-15 H16 0.020 +KC2 plan-16 C1C 0.020 +KC2 plan-16 C4B 0.020 +KC2 plan-16 CHC 0.020 +KC2 plan-16 H17 0.020 +KC2 plan-17 C1D 0.020 +KC2 plan-17 C4C 0.020 +KC2 plan-17 CHD 0.020 +KC2 plan-17 H18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KC2 ring-1 NB YES +KC2 ring-1 C1B YES +KC2 ring-1 C2B YES +KC2 ring-1 C3B YES +KC2 ring-1 C4B YES +KC2 ring-2 C1A YES +KC2 ring-2 C2A YES +KC2 ring-2 C3A YES +KC2 ring-2 C4A YES +KC2 ring-2 NA YES +KC2 ring-3 C1C YES +KC2 ring-3 C2C YES +KC2 ring-3 C3C YES +KC2 ring-3 C4C YES +KC2 ring-3 NC YES +KC2 ring-4 ND YES +KC2 ring-4 C1D YES +KC2 ring-4 C2D YES +KC2 ring-4 C3D YES +KC2 ring-4 C4D YES +KC2 ring-5 C3D NO +KC2 ring-5 C4D NO +KC2 ring-5 CAD NO +KC2 ring-5 CBD NO +KC2 ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KC2 acedrg 290 "dictionary generator" +KC2 acedrg_database 12 "data source" +KC2 rdkit 2019.09.1 "Chemoinformatics tool" +KC2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KC2 servalcat 0.4.62 'optimization tool' diff --git a/k/KCO.cif b/k/KCO.cif new file mode 100644 index 0000000000..9935965b80 --- /dev/null +++ b/k/KCO.cif @@ -0,0 +1,411 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KCO KCO " Co-substituted beta-Keggin" NON-POLYMER 39 39 . + +data_comp_KCO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KCO W1 W1 W W 11.00 68.427 60.545 38.709 +KCO W10 W10 W W 11.00 64.020 61.692 37.338 +KCO W12 W12 W W 9.00 63.025 58.562 37.924 +KCO W2 W2 W W 11.00 68.690 58.572 37.098 +KCO W3 W3 W W 11.00 67.817 58.177 39.506 +KCO W4 W4 W W 11.00 66.506 62.202 36.903 +KCO W5 W5 W W 11.00 66.832 59.714 34.858 +KCO W6 W6 W W 11.00 66.249 57.307 35.646 +KCO W7 W7 W W 11.00 65.164 56.821 38.645 +KCO W8 W8 W W 11.00 64.849 58.836 40.240 +KCO W9 W9 W W 11.00 65.660 61.813 39.294 +KCO CO1 CO1 CO CO 7.00 64.057 59.055 35.170 +KCO O1 O1 O O -2 69.637 61.634 39.324 +KCO O10 O10 O O -2 62.626 62.680 37.010 +KCO O12 O12 O O -2 61.048 58.797 37.741 +KCO O13 O13 O O -2 68.825 59.494 40.042 +KCO O14 O14 O O -2 68.081 61.743 37.491 +KCO O15 O15 O O -2 67.285 61.368 39.733 +KCO O16 O16 O O -2 69.684 59.867 37.709 +KCO O17 O17 O O -2 69.072 57.557 38.465 +KCO O18 O18 O O -2 68.375 59.450 35.625 +KCO O19 O19 O O -2 67.838 57.247 36.355 +KCO O2 O2 O O -2 70.129 57.955 36.338 +KCO O20 O20 O O -2 66.837 56.790 39.129 +KCO O21 O21 O O -2 66.538 58.612 40.608 +KCO O22 O22 O O -2 66.702 61.386 35.366 +KCO O23 O23 O O -2 66.387 63.112 38.385 +KCO O24 O24 O O -2 66.957 58.082 34.252 +KCO O25 O25 O O -2 65.514 56.440 36.975 +KCO O26 O26 O O -2 64.714 57.097 40.309 +KCO O27 O27 O O -2 64.950 60.582 40.314 +KCO O28 O28 O O -2 64.958 62.881 36.476 +KCO O29 O29 O O -2 65.392 59.853 33.879 +KCO O3 O3 O O -2 68.516 57.234 40.791 +KCO O30 O30 O O -2 64.751 57.205 34.756 +KCO O31 O31 O O -2 63.472 56.645 38.281 +KCO O32 O32 O O -2 63.143 58.892 39.893 +KCO O33 O33 O O -2 64.119 62.508 38.874 +KCO O34 O34 O O -2 63.730 60.936 35.801 +KCO O35 O35 O O -2 62.931 60.553 38.074 +KCO O37 O37 O OC -1 67.449 59.210 38.148 +KCO O38 O38 O OC -1 65.569 60.999 37.752 +KCO O39 O39 O OC -1 65.854 58.951 36.087 +KCO O4 O4 O O -2 67.238 63.607 36.186 +KCO O40 O40 O OC -1 64.933 58.549 38.523 +KCO O5 O5 O O -2 67.714 60.241 33.454 +KCO O6 O6 O O -2 66.640 55.778 34.913 +KCO O7 O7 O O -2 65.147 55.115 38.985 +KCO O8 O8 O O -2 64.497 58.864 41.943 +KCO O9 O9 O O -2 65.656 62.877 40.670 +KCO SI1 SI1 SI SI 0 65.938 59.432 37.624 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KCO O1 O +KCO O10 O +KCO O12 O +KCO O13 O +KCO O14 O +KCO O15 O +KCO O16 O +KCO O17 O +KCO O18 O +KCO O19 O +KCO O2 O +KCO O20 O +KCO O21 O +KCO O22 O +KCO O23 O +KCO O24 O +KCO O25 O +KCO O26 O +KCO O27 O +KCO O28 O +KCO O29 O +KCO O3 O +KCO O30 O +KCO O31 O +KCO O32 O +KCO O33 O +KCO O34 O +KCO O35 O +KCO O37 O(SiO3) +KCO O38 O(SiO3) +KCO O39 O(SiO3) +KCO O4 O +KCO O40 O(SiO3) +KCO O5 O +KCO O6 O +KCO O7 O +KCO O8 O +KCO O9 O +KCO SI1 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KCO O1 W1 DOUB n 1.74 0.03 1.74 0.03 +KCO O10 W10 DOUB n 1.74 0.03 1.74 0.03 +KCO O12 W12 DOUB n 2.0 0.01 2.0 0.01 +KCO O13 W1 SING n 1.74 0.03 1.74 0.03 +KCO O13 W3 SING n 1.74 0.03 1.74 0.03 +KCO O14 W1 SING n 1.74 0.03 1.74 0.03 +KCO O14 W4 SING n 1.74 0.03 1.74 0.03 +KCO O15 W1 SING n 1.74 0.03 1.74 0.03 +KCO O15 W9 SING n 1.74 0.03 1.74 0.03 +KCO O16 W1 SING n 1.74 0.03 1.74 0.03 +KCO O16 W2 SING n 1.74 0.03 1.74 0.03 +KCO O17 W2 SING n 1.74 0.03 1.74 0.03 +KCO O17 W3 SING n 1.74 0.03 1.74 0.03 +KCO O18 W2 SING n 1.74 0.03 1.74 0.03 +KCO O18 W5 SING n 1.74 0.03 1.74 0.03 +KCO O19 W2 SING n 1.74 0.03 1.74 0.03 +KCO O19 W6 SING n 1.74 0.03 1.74 0.03 +KCO O2 W2 DOUB n 1.74 0.03 1.74 0.03 +KCO O20 W3 SING n 1.74 0.03 1.74 0.03 +KCO O20 W7 SING n 1.74 0.03 1.74 0.03 +KCO O21 W3 SING n 1.74 0.03 1.74 0.03 +KCO O21 W8 SING n 1.74 0.03 1.74 0.03 +KCO O22 W4 SING n 1.74 0.03 1.74 0.03 +KCO O22 W5 SING n 1.74 0.03 1.74 0.03 +KCO O23 W4 SING n 1.74 0.03 1.74 0.03 +KCO O23 W9 SING n 1.74 0.03 1.74 0.03 +KCO O24 W5 SING n 1.74 0.03 1.74 0.03 +KCO O24 W6 SING n 1.74 0.03 1.74 0.03 +KCO O25 W6 SING n 1.74 0.03 1.74 0.03 +KCO O25 W7 SING n 1.74 0.03 1.74 0.03 +KCO O26 W7 SING n 1.74 0.03 1.74 0.03 +KCO O26 W8 SING n 1.74 0.03 1.74 0.03 +KCO O27 W8 SING n 1.74 0.03 1.74 0.03 +KCO O27 W9 SING n 1.74 0.03 1.74 0.03 +KCO O28 W10 SING n 1.74 0.03 1.74 0.03 +KCO O28 W4 SING n 1.74 0.03 1.74 0.03 +KCO O29 W5 SING n 1.74 0.03 1.74 0.03 +KCO O29 CO1 SING n 2.02 0.04 2.02 0.04 +KCO O3 W3 DOUB n 1.74 0.03 1.74 0.03 +KCO O30 W6 SING n 1.74 0.03 1.74 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O40 109.410 3.00 +KCO O29 CO1 O30 88.821 5.928 +KCO O29 CO1 O34 88.821 5.928 +KCO O29 CO1 O39 96.905 9.536 +KCO O30 CO1 O34 162.367 9.857 +KCO O30 CO1 O39 96.905 9.536 +KCO O34 CO1 O39 96.905 9.536 +KCO O14 W1 O16 89.679 6.998 +KCO O14 W1 O15 89.679 6.998 +KCO O14 W1 O37 89.679 6.998 +KCO O14 W1 O1 89.679 6.998 +KCO O14 W1 O13 168.941 8.321 +KCO O16 W1 O15 168.941 8.321 +KCO O16 W1 O37 89.679 6.998 +KCO O16 W1 O1 89.679 6.998 +KCO O16 W1 O13 89.679 6.998 +KCO O15 W1 O37 89.679 6.998 +KCO O15 W1 O1 89.679 6.998 +KCO O15 W1 O13 89.679 6.998 +KCO O37 W1 O1 168.317 7.426 +KCO O37 W1 O13 89.679 6.998 +KCO O1 W1 O13 89.679 6.998 +KCO O34 W10 O10 89.679 6.998 +KCO O34 W10 O28 89.679 6.998 +KCO O34 W10 O35 89.679 6.998 +KCO O34 W10 O38 89.679 6.998 +KCO O34 W10 O33 168.941 8.321 +KCO O10 W10 O28 89.679 6.998 +KCO O10 W10 O35 89.679 6.998 +KCO O10 W10 O38 168.941 8.321 +KCO O10 W10 O33 89.679 6.998 +KCO O28 W10 O35 168.317 7.426 +KCO O28 W10 O38 89.679 6.998 +KCO O28 W10 O33 89.679 6.998 +KCO O35 W10 O38 89.679 6.998 +KCO O35 W10 O33 89.679 6.998 +KCO O38 W10 O33 89.679 6.998 +KCO O19 W2 O16 168.941 8.321 +KCO O19 W2 O18 89.679 6.998 +KCO O19 W2 O2 89.679 6.998 +KCO O19 W2 O17 89.679 6.998 +KCO O19 W2 O37 89.679 6.998 +KCO O16 W2 O18 89.679 6.998 +KCO O16 W2 O2 89.679 6.998 +KCO O16 W2 O17 89.679 6.998 +KCO O16 W2 O37 89.679 6.998 +KCO O18 W2 O2 89.679 6.998 +KCO O18 W2 O17 168.941 8.321 +KCO O18 W2 O37 89.679 6.998 +KCO O2 W2 O17 89.679 6.998 +KCO O2 W2 O37 168.317 7.426 +KCO O17 W2 O37 89.679 6.998 +KCO O20 W3 O17 89.679 6.998 +KCO O20 W3 O3 89.679 6.998 +KCO O20 W3 O21 89.679 6.998 +KCO O20 W3 O37 89.679 6.998 +KCO O20 W3 O13 168.941 8.321 +KCO O17 W3 O3 89.679 6.998 +KCO O17 W3 O21 168.941 8.321 +KCO O17 W3 O37 89.679 6.998 +KCO O17 W3 O13 89.679 6.998 +KCO O3 W3 O21 89.679 6.998 +KCO O3 W3 O37 168.317 7.426 +KCO O3 W3 O13 89.679 6.998 +KCO O21 W3 O37 89.679 6.998 +KCO O21 W3 O13 89.679 6.998 +KCO O37 W3 O13 89.679 6.998 +KCO O14 W4 O22 89.679 6.998 +KCO O14 W4 O28 168.941 8.321 +KCO O14 W4 O4 89.679 6.998 +KCO O14 W4 O38 89.679 6.998 +KCO O14 W4 O23 89.679 6.998 +KCO O22 W4 O28 89.679 6.998 +KCO O22 W4 O4 89.679 6.998 +KCO O22 W4 O38 89.679 6.998 +KCO O22 W4 O23 168.941 8.321 +KCO O28 W4 O4 89.679 6.998 +KCO O28 W4 O38 89.679 6.998 +KCO O28 W4 O23 89.679 6.998 +KCO O4 W4 O38 168.317 7.426 +KCO O4 W4 O23 89.679 6.998 +KCO O38 W4 O23 89.679 6.998 +KCO O22 W5 O24 168.941 8.321 +KCO O22 W5 O29 89.679 6.998 +KCO O22 W5 O39 89.679 6.998 +KCO O22 W5 O5 89.679 6.998 +KCO O22 W5 O18 89.679 6.998 +KCO O24 W5 O29 89.679 6.998 +KCO O24 W5 O39 89.679 6.998 +KCO O24 W5 O5 89.679 6.998 +KCO O24 W5 O18 89.679 6.998 +KCO O29 W5 O39 89.679 6.998 +KCO O29 W5 O5 89.679 6.998 +KCO O29 W5 O18 168.941 8.321 +KCO O39 W5 O5 168.317 7.426 +KCO O39 W5 O18 89.679 6.998 +KCO O5 W5 O18 89.679 6.998 +KCO O19 W6 O25 89.679 6.998 +KCO O19 W6 O6 89.679 6.998 +KCO O19 W6 O24 89.679 6.998 +KCO O19 W6 O30 168.941 8.321 +KCO O19 W6 O39 89.679 6.998 +KCO O25 W6 O6 89.679 6.998 +KCO O25 W6 O24 168.941 8.321 +KCO O25 W6 O30 89.679 6.998 +KCO O25 W6 O39 89.679 6.998 +KCO O6 W6 O24 89.679 6.998 +KCO O6 W6 O30 89.679 6.998 +KCO O6 W6 O39 168.317 7.426 +KCO O24 W6 O30 89.679 6.998 +KCO O24 W6 O39 89.679 6.998 +KCO O30 W6 O39 89.679 6.998 +KCO O25 W7 O20 89.679 6.998 +KCO O25 W7 O26 168.941 8.321 +KCO O25 W7 O31 89.679 6.998 +KCO O25 W7 O7 89.679 6.998 +KCO O25 W7 O40 89.679 6.998 +KCO O20 W7 O26 89.679 6.998 +KCO O20 W7 O31 168.941 8.321 +KCO O20 W7 O7 89.679 6.998 +KCO O20 W7 O40 89.679 6.998 +KCO O26 W7 O31 89.679 6.998 +KCO O26 W7 O7 89.679 6.998 +KCO O26 W7 O40 89.679 6.998 +KCO O31 W7 O7 89.679 6.998 +KCO O31 W7 O40 89.679 6.998 +KCO O7 W7 O40 168.317 7.426 +KCO O26 W8 O32 89.679 6.998 +KCO O26 W8 O21 89.679 6.998 +KCO O26 W8 O27 168.941 8.321 +KCO O26 W8 O40 89.679 6.998 +KCO O26 W8 O8 89.679 6.998 +KCO O32 W8 O21 168.941 8.321 +KCO O32 W8 O27 89.679 6.998 +KCO O32 W8 O40 89.679 6.998 +KCO O32 W8 O8 89.679 6.998 +KCO O21 W8 O27 89.679 6.998 +KCO O21 W8 O40 89.679 6.998 +KCO O21 W8 O8 89.679 6.998 +KCO O27 W8 O40 89.679 6.998 +KCO O27 W8 O8 89.679 6.998 +KCO O40 W8 O8 168.317 7.426 +KCO O15 W9 O27 89.679 6.998 +KCO O15 W9 O38 89.679 6.998 +KCO O15 W9 O23 89.679 6.998 +KCO O15 W9 O33 168.941 8.321 +KCO O15 W9 O9 89.679 6.998 +KCO O27 W9 O38 89.679 6.998 +KCO O27 W9 O23 168.941 8.321 +KCO O27 W9 O33 89.679 6.998 +KCO O27 W9 O9 89.679 6.998 +KCO O38 W9 O23 89.679 6.998 +KCO O38 W9 O33 89.679 6.998 +KCO O38 W9 O9 168.317 7.426 +KCO O23 W9 O33 89.679 6.998 +KCO O23 W9 O9 89.679 6.998 +KCO O33 W9 O9 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KCO chir_1 SI1 O37 O38 O39 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KCO acedrg 289 "dictionary generator" +KCO acedrg_database 12 "data source" +KCO rdkit 2019.09.1 "Chemoinformatics tool" +KCO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KCO servalcat 0.4.62 'optimization tool' diff --git a/k/KEG.cif b/k/KEG.cif index ba20f87e0c..e0b0c1da3f 100644 --- a/k/KEG.cif +++ b/k/KEG.cif @@ -7,71 +7,73 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KEG KEG '12-TUNGSTOPHOSPHATE ' NON-POLYMER 53 53 . +KEG KEG 12-TUNGSTOPHOSPHATE NON-POLYMER 41 41 . data_comp_KEG + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KEG O14 O O 0.000 0.000 0.000 0.000 -KEG W12 W W 0.000 -0.517 1.182 0.949 -KEG O37 O O2 0.000 0.410 0.800 2.692 -KEG W3 W W 0.000 1.040 1.849 4.358 -KEG O25 O O2 0.000 -0.502 1.213 4.972 -KEG O5 O O 0.000 2.318 1.027 5.091 -KEG O38 O O2 0.000 0.852 2.525 0.604 -KEG W4 W W 0.000 1.619 4.122 1.404 -KEG O31 O O2 0.000 2.008 3.014 3.009 -KEG O26 O O2 0.000 0.418 4.935 0.320 -KEG O6 O O 0.000 3.104 4.280 0.712 -KEG O46 O O2 0.000 -1.618 2.244 -0.117 -KEG W10 W W 0.000 -3.019 3.548 0.102 -KEG O12 O O 0.000 -3.620 3.489 -1.413 -KEG O28 O O2 0.000 -1.756 4.570 -0.220 -KEG O42 O O2 0.000 -4.122 2.240 0.813 -KEG W9 W W 0.000 -3.960 1.208 2.199 -KEG O45 O O2 0.000 -2.278 0.526 1.509 -KEG O27 O O2 0.000 -3.075 0.756 3.819 -KEG O35 O O2 0.000 -4.960 2.280 3.536 -KEG O11 O O 0.000 -5.055 0.057 1.855 -KEG O36 O O2 0.000 -4.137 4.632 0.886 -KEG W6 W W 0.000 -4.142 5.824 1.918 -KEG O8 O O 0.000 -5.388 6.680 1.303 -KEG O24 O O2 0.000 -2.704 6.444 1.101 -KEG O32 O O2 0.000 -5.115 4.747 3.303 -KEG O40 O O2 0.000 -3.731 6.873 3.388 -KEG W11 W W 0.000 -2.861 6.590 4.938 -KEG O13 O O 0.000 -3.282 7.819 5.867 -KEG O19 O O 0.000 -1.403 4.897 3.790 -KEG P1 P P 0.000 -1.713 3.897 2.896 -KEG O21 O O 0.000 -0.392 3.017 2.521 -KEG O18 O O 0.000 -2.204 4.499 1.896 -KEG O17 O O 0.000 -2.741 2.997 3.453 -KEG O39 O O2 0.000 -4.006 5.221 5.559 -KEG W5 W W 0.000 -4.703 3.606 4.907 -KEG O23 O O2 0.000 -3.556 2.702 5.731 -KEG O7 O O 0.000 -6.069 3.403 5.785 -KEG O43 O O2 0.000 -1.685 5.640 5.985 -KEG W7 W W 0.000 -0.461 4.191 5.823 -KEG O9 O O 0.000 0.122 4.325 7.372 -KEG O33 O O2 0.000 0.918 3.132 5.319 -KEG O29 O O2 0.000 -1.608 2.970 6.133 -KEG W1 W W 0.000 -2.199 1.783 5.232 -KEG O1 O O 0.000 -2.437 0.673 6.417 -KEG O44 O O2 0.000 -1.439 7.254 4.004 -KEG W8 W W 0.000 0.180 6.680 3.500 -KEG O10 O O 0.000 1.002 8.015 3.874 -KEG O34 O O2 0.000 1.524 5.550 2.578 -KEG O41 O O2 0.000 0.408 5.686 5.013 -KEG O30 O O2 0.000 -0.370 6.954 1.752 -KEG W2 W W 0.000 -1.158 5.815 0.487 -KEG O2 O O 0.000 -0.982 6.688 -0.821 +KEG W1 W1 W W 10.00 22.429 67.846 17.481 +KEG W2 W2 W W 11.00 21.646 70.443 11.879 +KEG W3 W3 W W 11.00 23.494 70.004 16.890 +KEG W4 W4 W W 11.00 22.845 71.624 13.721 +KEG W5 W5 W W 10.00 19.951 66.334 15.260 +KEG W6 W6 W W 11.00 19.687 67.187 12.835 +KEG W7 W7 W W 11.00 21.048 70.016 17.321 +KEG W8 W8 W W 11.00 20.486 71.579 14.056 +KEG W9 W9 W W 10.00 23.740 66.280 14.479 +KEG W10 W10 W W 11.00 23.291 67.306 12.174 +KEG W11 W11 W W 11.00 18.674 68.541 14.596 +KEG W12 W12 W W 11.00 24.872 68.322 13.957 +KEG P1 P1 P P 0 21.812 68.766 14.536 +KEG O1 O1 O O -2 23.301 66.595 19.176 +KEG O2 O2 O O -2 20.616 70.977 9.916 +KEG O5 O5 O O -2 25.244 71.028 17.932 +KEG O6 O6 O O -2 24.051 73.301 14.687 +KEG O7 O7 O O -2 19.561 64.230 14.473 +KEG O8 O8 O O -2 18.807 66.321 10.918 +KEG O9 O9 O O -2 19.797 70.997 18.956 +KEG O10 O10 O O -2 19.209 73.399 13.549 +KEG O11 O11 O O -2 24.389 64.447 15.669 +KEG O12 O12 O O -2 23.996 66.380 10.213 +KEG O13 O13 O O -2 16.906 69.520 15.652 +KEG O14 O14 O O -2 26.688 69.428 14.780 +KEG O17 O17 O O 0 21.948 67.433 15.291 +KEG O18 O18 O OP -1 21.548 68.487 13.047 +KEG O19 O19 O OP -1 20.639 69.570 15.123 +KEG O21 O21 O OP -1 23.112 69.575 14.684 +KEG O23 O23 O O -2 20.856 66.201 17.349 +KEG O24 O24 O O -2 19.729 69.212 11.788 +KEG O25 O25 O O -2 24.314 68.619 18.505 +KEG O26 O26 O O -2 23.015 72.232 11.530 +KEG O27 O27 O O -2 23.491 65.975 16.725 +KEG O28 O28 O O -2 22.820 68.928 10.643 +KEG O29 O29 O O -2 20.734 68.402 18.901 +KEG O30 O30 O O -2 20.240 72.238 11.887 +KEG O31 O31 O O -2 23.807 71.960 15.761 +KEG O32 O32 O O -2 18.943 65.165 13.582 +KEG O33 O33 O O -2 22.464 71.597 18.155 +KEG O34 O34 O O -2 21.470 73.144 12.723 +KEG O35 O35 O O -2 21.843 65.102 14.942 +KEG O36 O36 O O -2 21.364 66.214 11.635 +KEG O37 O37 O O -2 25.441 69.536 15.801 +KEG O38 O38 O O -2 24.861 70.601 14.016 +KEG O39 O39 O O -2 17.787 66.441 14.550 +KEG O40 O40 O O -2 17.428 67.358 13.096 +KEG O41 O41 O O -2 20.444 71.965 16.303 +KEG O42 O42 O O -2 24.620 65.488 12.531 +KEG O43 O43 O O -2 18.934 69.476 16.659 +KEG O44 O44 O O -2 18.379 70.797 14.441 +KEG O45 O45 O O -2 25.731 66.293 13.369 +KEG O46 O46 O O -2 25.513 67.706 11.857 loop_ _chem_comp_tree.comp_id @@ -81,167 +83,214 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type KEG O14 n/a W12 START KEG W12 O14 O46 . -KEG O37 W12 W3 . -KEG W3 O37 O5 . -KEG O25 W3 . . -KEG O5 W3 . . -KEG O38 W12 W4 . -KEG W4 O38 O6 . -KEG O31 W4 . . -KEG O26 W4 . . -KEG O6 W4 . . +KEG O37 W12 W3 . +KEG W3 O37 O5 . +KEG O25 W3 . . +KEG O5 W3 . . +KEG O38 W12 W4 . +KEG W4 O38 O6 . +KEG O31 W4 . . +KEG O26 W4 . . +KEG O6 W4 . . KEG O46 W12 W10 . KEG W10 O46 O36 . -KEG O12 W10 . . -KEG O28 W10 . . -KEG O42 W10 W9 . -KEG W9 O42 O11 . -KEG O45 W9 . . -KEG O27 W9 . . -KEG O35 W9 . . -KEG O11 W9 . . -KEG O36 W10 W6 . -KEG W6 O36 O40 . -KEG O8 W6 . . -KEG O24 W6 . . -KEG O32 W6 . . -KEG O40 W6 W11 . +KEG O12 W10 . . +KEG O28 W10 . . +KEG O42 W10 W9 . +KEG W9 O42 O11 . +KEG O45 W9 . . +KEG O27 W9 . . +KEG O35 W9 . . +KEG O11 W9 . . +KEG O36 W10 W6 . +KEG W6 O36 O40 . +KEG O8 W6 . . +KEG O24 W6 . . +KEG O32 W6 . . +KEG O40 W6 W11 . KEG W11 O40 O44 . -KEG O13 W11 . . -KEG O19 W11 P1 . -KEG P1 O19 O17 . -KEG O21 P1 . . -KEG O18 P1 . . -KEG O17 P1 . . -KEG O39 W11 W5 . -KEG W5 O39 O7 . -KEG O23 W5 . . -KEG O7 W5 . . -KEG O43 W11 W7 . -KEG W7 O43 O29 . -KEG O9 W7 . . -KEG O33 W7 . . -KEG O29 W7 W1 . -KEG W1 O29 O1 . -KEG O1 W1 . . -KEG O44 W11 W8 . -KEG W8 O44 O30 . -KEG O10 W8 . . -KEG O34 W8 . . -KEG O41 W8 . . -KEG O30 W8 W2 . -KEG W2 O30 O2 . -KEG O2 W2 . END -KEG W1 O17 . ADD -KEG W1 O23 . ADD -KEG W1 O25 . ADD -KEG W1 O27 . ADD -KEG W2 O18 . ADD -KEG W2 O24 . ADD -KEG W2 O26 . ADD -KEG W2 O28 . ADD -KEG W3 O21 . ADD -KEG W3 O31 . ADD -KEG W3 O33 . ADD -KEG W4 O21 . ADD -KEG W4 O34 . ADD -KEG W5 O17 . ADD -KEG W5 O32 . ADD -KEG W5 O35 . ADD -KEG W6 O18 . ADD -KEG W7 O19 . ADD -KEG W7 O41 . ADD -KEG W8 O19 . ADD -KEG W9 O17 . ADD -KEG W10 O18 . ADD -KEG W12 O21 . ADD -KEG W12 O45 . ADD +KEG O13 W11 . . +KEG O19 W11 P1 . +KEG P1 O19 O17 . +KEG O21 P1 . . +KEG O18 P1 . . +KEG O17 P1 . . +KEG O39 W11 W5 . +KEG W5 O39 O7 . +KEG O23 W5 . . +KEG O7 W5 . . +KEG O43 W11 W7 . +KEG W7 O43 O29 . +KEG O9 W7 . . +KEG O33 W7 . . +KEG O29 W7 W1 . +KEG W1 O29 O1 . +KEG O1 W1 . . +KEG O44 W11 W8 . +KEG W8 O44 O30 . +KEG O10 W8 . . +KEG O34 W8 . . +KEG O41 W8 . . +KEG O30 W8 W2 . +KEG W2 O30 O2 . +KEG O2 W2 . END +KEG W1 O17 . ADD +KEG W1 O23 . ADD +KEG W1 O25 . ADD +KEG W1 O27 . ADD +KEG W2 O18 . ADD +KEG W2 O24 . ADD +KEG W2 O26 . ADD +KEG W2 O28 . ADD +KEG W3 O21 . ADD +KEG W3 O31 . ADD +KEG W3 O33 . ADD +KEG W4 O21 . ADD +KEG W4 O34 . ADD +KEG W5 O17 . ADD +KEG W5 O32 . ADD +KEG W5 O35 . ADD +KEG W6 O18 . ADD +KEG W7 O19 . ADD +KEG W7 O41 . ADD +KEG W8 O19 . ADD +KEG W9 O17 . ADD +KEG W10 O18 . ADD +KEG W12 O21 . ADD +KEG W12 O45 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KEG P1 P(O)4 +KEG O1 O +KEG O2 O +KEG O5 O +KEG O6 O +KEG O7 O +KEG O8 O +KEG O9 O +KEG O10 O +KEG O11 O +KEG O12 O +KEG O13 O +KEG O14 O +KEG O17 O(PO3) +KEG O18 O(PO3) +KEG O19 O(PO3) +KEG O21 O(PO3) +KEG O23 O +KEG O24 O +KEG O25 O +KEG O26 O +KEG O27 O +KEG O28 O +KEG O29 O +KEG O30 O +KEG O31 O +KEG O32 O +KEG O33 O +KEG O34 O +KEG O35 O +KEG O36 O +KEG O37 O +KEG O38 O +KEG O39 O +KEG O40 O +KEG O41 O +KEG O42 O +KEG O43 O +KEG O44 O +KEG O45 O +KEG O46 O loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KEG O1 W1 double 2.040 0.020 2.040 0.020 -KEG W1 O17 single 2.040 0.020 2.040 0.020 -KEG W1 O23 single 2.135 0.020 2.135 0.020 -KEG W1 O25 single 2.135 0.020 2.135 0.020 -KEG W1 O27 single 2.135 0.020 2.135 0.020 -KEG W1 O29 single 2.135 0.020 2.135 0.020 -KEG O2 W2 double 2.040 0.020 2.040 0.020 -KEG W2 O18 single 2.040 0.020 2.040 0.020 -KEG W2 O24 single 2.135 0.020 2.135 0.020 -KEG W2 O26 single 2.135 0.020 2.135 0.020 -KEG W2 O28 single 2.135 0.020 2.135 0.020 -KEG W2 O30 single 2.135 0.020 2.135 0.020 -KEG O5 W3 double 2.040 0.020 2.040 0.020 -KEG W3 O21 single 2.040 0.020 2.040 0.020 -KEG O25 W3 single 2.135 0.020 2.135 0.020 -KEG W3 O31 single 2.135 0.020 2.135 0.020 -KEG W3 O33 single 2.135 0.020 2.135 0.020 -KEG W3 O37 single 2.135 0.020 2.135 0.020 -KEG O6 W4 double 2.040 0.020 2.040 0.020 -KEG W4 O21 single 2.040 0.020 2.040 0.020 -KEG O26 W4 single 2.135 0.020 2.135 0.020 -KEG O31 W4 single 2.135 0.020 2.135 0.020 -KEG W4 O34 single 2.135 0.020 2.135 0.020 -KEG W4 O38 single 2.135 0.020 2.135 0.020 -KEG O7 W5 double 2.040 0.020 2.040 0.020 -KEG W5 O17 single 2.040 0.020 2.040 0.020 -KEG O23 W5 single 2.135 0.020 2.135 0.020 -KEG W5 O32 single 2.135 0.020 2.135 0.020 -KEG W5 O35 single 2.135 0.020 2.135 0.020 -KEG W5 O39 single 2.135 0.020 2.135 0.020 -KEG O8 W6 double 2.040 0.020 2.040 0.020 -KEG W6 O18 single 2.040 0.020 2.040 0.020 -KEG O24 W6 single 2.135 0.020 2.135 0.020 -KEG O32 W6 single 2.135 0.020 2.135 0.020 -KEG W6 O36 single 2.135 0.020 2.135 0.020 -KEG O40 W6 single 2.135 0.020 2.135 0.020 -KEG O9 W7 double 2.040 0.020 2.040 0.020 -KEG W7 O19 single 2.040 0.020 2.040 0.020 -KEG O29 W7 single 2.135 0.020 2.135 0.020 -KEG O33 W7 single 2.135 0.020 2.135 0.020 -KEG W7 O41 single 2.135 0.020 2.135 0.020 -KEG W7 O43 single 2.135 0.020 2.135 0.020 -KEG O10 W8 double 2.040 0.020 2.040 0.020 -KEG W8 O19 single 2.040 0.020 2.040 0.020 -KEG O30 W8 single 2.135 0.020 2.135 0.020 -KEG O34 W8 single 2.135 0.020 2.135 0.020 -KEG O41 W8 single 2.135 0.020 2.135 0.020 -KEG W8 O44 single 2.135 0.020 2.135 0.020 -KEG O11 W9 double 2.040 0.020 2.040 0.020 -KEG W9 O17 single 2.040 0.020 2.040 0.020 -KEG O27 W9 single 2.135 0.020 2.135 0.020 -KEG O35 W9 single 2.135 0.020 2.135 0.020 -KEG W9 O42 single 2.135 0.020 2.135 0.020 -KEG O45 W9 single 2.135 0.020 2.135 0.020 -KEG O12 W10 double 2.040 0.020 2.040 0.020 -KEG W10 O18 single 2.040 0.020 2.040 0.020 -KEG O28 W10 single 2.135 0.020 2.135 0.020 -KEG O36 W10 single 2.135 0.020 2.135 0.020 -KEG O42 W10 single 2.135 0.020 2.135 0.020 -KEG W10 O46 single 2.135 0.020 2.135 0.020 -KEG O13 W11 double 2.040 0.020 2.040 0.020 -KEG O19 W11 single 2.040 0.020 2.040 0.020 -KEG O39 W11 single 2.135 0.020 2.135 0.020 -KEG W11 O40 single 2.135 0.020 2.135 0.020 -KEG O43 W11 single 2.135 0.020 2.135 0.020 -KEG O44 W11 single 2.135 0.020 2.135 0.020 -KEG W12 O14 double 2.040 0.020 2.040 0.020 -KEG W12 O21 single 2.040 0.020 2.040 0.020 -KEG O37 W12 single 2.135 0.020 2.135 0.020 -KEG O38 W12 single 2.135 0.020 2.135 0.020 -KEG W12 O45 single 2.135 0.020 2.135 0.020 -KEG O46 W12 single 2.135 0.020 2.135 0.020 -KEG O17 P1 single 1.610 0.020 1.610 0.020 -KEG O18 P1 single 1.610 0.020 1.610 0.020 -KEG P1 O19 single 1.610 0.020 1.610 0.020 -KEG O21 P1 single 1.610 0.020 1.610 0.020 +KEG W1 O1 DOUB n 2.28 0.2 2.28 0.2 +KEG W1 O17 SING n 2.28 0.2 2.28 0.2 +KEG W1 O23 SING n 2.28 0.2 2.28 0.2 +KEG W1 O25 SING n 2.28 0.2 2.28 0.2 +KEG W1 O27 SING n 2.28 0.2 2.28 0.2 +KEG W1 O29 SING n 2.28 0.2 2.28 0.2 +KEG W2 O2 DOUB n 2.28 0.2 2.28 0.2 +KEG W2 O18 SING n 2.28 0.2 2.28 0.2 +KEG W2 O24 SING n 2.28 0.2 2.28 0.2 +KEG W2 O26 SING n 2.28 0.2 2.28 0.2 +KEG W2 O28 SING n 2.28 0.2 2.28 0.2 +KEG W2 O30 SING n 2.28 0.2 2.28 0.2 +KEG W3 O5 DOUB n 2.28 0.2 2.28 0.2 +KEG W3 O21 SING n 2.28 0.2 2.28 0.2 +KEG W3 O25 SING n 2.28 0.2 2.28 0.2 +KEG W3 O31 SING n 2.28 0.2 2.28 0.2 +KEG W3 O33 SING n 2.28 0.2 2.28 0.2 +KEG W3 O37 SING n 2.28 0.2 2.28 0.2 +KEG W4 O6 DOUB n 2.28 0.2 2.28 0.2 +KEG W4 O21 SING n 2.28 0.2 2.28 0.2 +KEG W4 O26 SING n 2.28 0.2 2.28 0.2 +KEG W4 O31 SING n 2.28 0.2 2.28 0.2 +KEG W4 O34 SING n 2.28 0.2 2.28 0.2 +KEG W4 O38 SING n 2.28 0.2 2.28 0.2 +KEG W5 O7 DOUB n 2.28 0.2 2.28 0.2 +KEG W5 O17 SING n 2.28 0.2 2.28 0.2 +KEG W5 O23 SING n 2.28 0.2 2.28 0.2 +KEG W5 O32 SING n 2.28 0.2 2.28 0.2 +KEG W5 O35 SING n 2.28 0.2 2.28 0.2 +KEG W5 O39 SING n 2.28 0.2 2.28 0.2 +KEG W6 O8 DOUB n 2.28 0.2 2.28 0.2 +KEG W6 O18 SING n 2.28 0.2 2.28 0.2 +KEG W6 O24 SING n 2.28 0.2 2.28 0.2 +KEG W6 O32 SING n 2.28 0.2 2.28 0.2 +KEG W6 O36 SING n 2.28 0.2 2.28 0.2 +KEG W6 O40 SING n 2.28 0.2 2.28 0.2 +KEG W7 O9 DOUB n 2.28 0.2 2.28 0.2 +KEG W7 O19 SING n 2.28 0.2 2.28 0.2 +KEG W7 O29 SING n 2.28 0.2 2.28 0.2 +KEG W7 O33 SING n 2.28 0.2 2.28 0.2 +KEG W7 O41 SING n 2.28 0.2 2.28 0.2 +KEG W7 O43 SING n 2.28 0.2 2.28 0.2 +KEG W8 O10 DOUB n 2.28 0.2 2.28 0.2 +KEG W8 O19 SING n 2.28 0.2 2.28 0.2 +KEG W8 O30 SING n 2.28 0.2 2.28 0.2 +KEG W8 O34 SING n 2.28 0.2 2.28 0.2 +KEG W8 O41 SING n 2.28 0.2 2.28 0.2 +KEG W8 O44 SING n 2.28 0.2 2.28 0.2 +KEG W9 O11 DOUB n 2.28 0.2 2.28 0.2 +KEG W9 O17 SING n 2.28 0.2 2.28 0.2 +KEG W9 O27 SING n 2.28 0.2 2.28 0.2 +KEG W9 O35 SING n 2.28 0.2 2.28 0.2 +KEG W9 O42 SING n 2.28 0.2 2.28 0.2 +KEG W9 O45 SING n 2.28 0.2 2.28 0.2 +KEG W10 O12 DOUB n 2.28 0.2 2.28 0.2 +KEG W10 O18 SING n 2.28 0.2 2.28 0.2 +KEG W10 O28 SING n 2.28 0.2 2.28 0.2 +KEG W10 O36 SING n 2.28 0.2 2.28 0.2 +KEG W10 O42 SING n 2.28 0.2 2.28 0.2 +KEG W10 O46 SING n 2.28 0.2 2.28 0.2 +KEG W11 O13 DOUB n 2.28 0.2 2.28 0.2 +KEG W11 O19 SING n 2.28 0.2 2.28 0.2 +KEG W11 O39 SING n 2.28 0.2 2.28 0.2 +KEG W11 O40 SING n 2.28 0.2 2.28 0.2 +KEG W11 O43 SING n 2.28 0.2 2.28 0.2 +KEG W11 O44 SING n 2.28 0.2 2.28 0.2 +KEG W12 O14 DOUB n 2.28 0.2 2.28 0.2 +KEG W12 O21 SING n 2.28 0.2 2.28 0.2 +KEG W12 O37 SING n 2.28 0.2 2.28 0.2 +KEG W12 O38 SING n 2.28 0.2 2.28 0.2 +KEG W12 O45 SING n 2.28 0.2 2.28 0.2 +KEG W12 O46 SING n 2.28 0.2 2.28 0.2 +KEG P1 O17 DOUBLE n 1.538 0.0200 1.538 0.0200 +KEG P1 O18 SINGLE n 1.538 0.0200 1.538 0.0200 +KEG P1 O19 SINGLE n 1.538 0.0200 1.538 0.0200 +KEG P1 O21 SINGLE n 1.538 0.0200 1.538 0.0200 loop_ _chem_comp_angle.comp_id @@ -250,315 +299,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KEG O14 W12 O37 102.958 3.000 -KEG O14 W12 O38 100.177 3.000 -KEG O14 W12 O46 105.829 3.000 -KEG O14 W12 O21 158.111 3.000 -KEG O14 W12 O45 102.286 3.000 -KEG O37 W12 O38 87.709 3.000 -KEG O37 W12 O46 151.154 3.000 -KEG O38 W12 O46 85.495 3.000 -KEG O21 W12 O45 96.551 3.000 -KEG O37 W12 O21 63.701 3.000 -KEG O38 W12 O21 63.647 3.000 -KEG O46 W12 O21 88.274 3.000 -KEG O37 W12 O45 95.896 3.000 -KEG O38 W12 O45 155.797 3.000 -KEG O46 W12 O45 79.840 3.000 -KEG W12 O37 W3 120.000 3.000 -KEG O37 W3 O25 80.338 3.000 -KEG O37 W3 O5 109.499 3.000 -KEG O37 W3 O21 59.445 3.000 -KEG O37 W3 O31 84.290 3.000 -KEG O37 W3 O33 149.697 3.000 -KEG O25 W3 O5 109.451 3.000 -KEG O21 W3 O31 62.346 3.000 -KEG O21 W3 O33 91.229 3.000 -KEG O31 W3 O33 88.576 3.000 -KEG O25 W3 O21 85.799 3.000 -KEG O5 W3 O21 160.225 3.000 -KEG O25 W3 O31 148.110 3.000 -KEG O5 W3 O31 101.970 3.000 -KEG O25 W3 O33 90.783 3.000 -KEG O5 W3 O33 100.787 3.000 -KEG W3 O25 W1 120.000 3.000 -KEG W12 O38 W4 120.000 3.000 -KEG O38 W4 O31 87.232 3.000 -KEG O38 W4 O26 82.015 3.000 -KEG O38 W4 O6 105.188 3.000 -KEG O38 W4 O21 60.906 3.000 -KEG O38 W4 O34 150.988 3.000 -KEG O31 W4 O26 149.671 3.000 -KEG O31 W4 O6 102.471 3.000 -KEG O26 W4 O6 107.694 3.000 -KEG O21 W4 O34 90.892 3.000 -KEG O31 W4 O21 63.893 3.000 -KEG O26 W4 O21 86.193 3.000 -KEG O6 W4 O21 159.499 3.000 -KEG O31 W4 O34 85.859 3.000 -KEG O26 W4 O34 89.946 3.000 -KEG O6 W4 O34 103.815 3.000 -KEG W4 O31 W3 120.000 3.000 -KEG W4 O26 W2 120.000 3.000 -KEG W12 O46 W10 120.000 3.000 -KEG O46 W10 O12 144.000 3.000 -KEG O46 W10 O28 90.000 3.000 -KEG O46 W10 O42 90.000 3.000 -KEG O46 W10 O36 144.000 3.000 -KEG O46 W10 O18 72.000 3.000 -KEG O12 W10 O28 90.000 3.000 -KEG O12 W10 O42 90.000 3.000 -KEG O28 W10 O42 180.000 3.000 -KEG O12 W10 O36 72.000 3.000 -KEG O28 W10 O36 90.000 3.000 -KEG O42 W10 O36 90.000 3.000 -KEG O12 W10 O18 144.000 3.000 -KEG O28 W10 O18 90.000 3.000 -KEG O42 W10 O18 90.000 3.000 -KEG O36 W10 O18 72.000 3.000 -KEG W10 O28 W2 120.000 3.000 -KEG W10 O42 W9 120.000 3.000 -KEG O42 W9 O45 90.371 3.000 -KEG O42 W9 O27 149.979 3.000 -KEG O42 W9 O35 99.772 3.000 -KEG O42 W9 O11 100.896 3.000 -KEG O42 W9 O17 91.199 3.000 -KEG O45 W9 O27 79.382 3.000 -KEG O45 W9 O35 149.966 3.000 -KEG O27 W9 O35 77.808 3.000 -KEG O45 W9 O11 105.042 3.000 -KEG O27 W9 O11 108.986 3.000 -KEG O35 W9 O11 100.702 3.000 -KEG O45 W9 O17 90.406 3.000 -KEG O27 W9 O17 61.050 3.000 -KEG O35 W9 O17 61.413 3.000 -KEG O11 W9 O17 160.161 3.000 -KEG W9 O45 W12 120.000 3.000 -KEG W9 O27 W1 120.000 3.000 -KEG W9 O35 W5 120.000 3.000 -KEG W10 O36 W6 120.000 3.000 -KEG O36 W6 O8 98.745 3.000 -KEG O36 W6 O24 87.716 3.000 -KEG O36 W6 O32 92.724 3.000 -KEG O36 W6 O40 161.280 3.000 -KEG O36 W6 O18 64.181 3.000 -KEG O8 W6 O24 105.242 3.000 -KEG O8 W6 O32 99.850 3.000 -KEG O24 W6 O32 154.543 3.000 -KEG O8 W6 O40 99.869 3.000 -KEG O24 W6 O40 89.314 3.000 -KEG O32 W6 O40 82.161 3.000 -KEG O8 W6 O18 157.310 3.000 -KEG O24 W6 O18 61.446 3.000 -KEG O32 W6 O18 95.979 3.000 -KEG O40 W6 O18 98.303 3.000 -KEG W6 O24 W2 120.000 3.000 -KEG W6 O32 W5 120.000 3.000 -KEG W6 O40 W11 120.000 3.000 -KEG O40 W11 O13 104.652 3.000 -KEG O40 W11 O19 89.595 3.000 -KEG O40 W11 O39 95.955 3.000 -KEG O40 W11 O43 151.743 3.000 -KEG O40 W11 O44 83.083 3.000 -KEG O13 W11 O19 159.638 3.000 -KEG O13 W11 O39 101.893 3.000 -KEG O19 W11 O39 90.781 3.000 -KEG O13 W11 O43 103.545 3.000 -KEG O19 W11 O43 62.699 3.000 -KEG O39 W11 O43 79.962 3.000 -KEG O13 W11 O44 102.904 3.000 -KEG O19 W11 O44 63.853 3.000 -KEG O39 W11 O44 154.590 3.000 -KEG O43 W11 O44 88.920 3.000 -KEG W11 O19 P1 120.000 3.000 -KEG W11 O19 W7 120.000 3.000 -KEG W11 O19 W8 120.000 3.000 -KEG W7 O19 W8 120.000 3.000 -KEG P1 O19 W7 120.000 3.000 -KEG P1 O19 W8 120.000 3.000 -KEG O19 P1 O21 109.500 3.000 -KEG O19 P1 O18 109.500 3.000 -KEG O19 P1 O17 109.500 3.000 -KEG O21 P1 O18 109.500 3.000 -KEG O21 P1 O17 109.500 3.000 -KEG O18 P1 O17 109.500 3.000 -KEG P1 O21 W3 120.000 3.000 -KEG P1 O21 W4 120.000 3.000 -KEG P1 O21 W12 120.000 3.000 -KEG W3 O21 W4 120.000 3.000 -KEG W3 O21 W12 120.000 3.000 -KEG W4 O21 W12 120.000 3.000 -KEG P1 O18 W2 120.000 3.000 -KEG P1 O18 W6 120.000 3.000 -KEG P1 O18 W10 120.000 3.000 -KEG W2 O18 W6 120.000 3.000 -KEG W2 O18 W10 120.000 3.000 -KEG W6 O18 W10 120.000 3.000 -KEG P1 O17 W1 120.000 3.000 -KEG P1 O17 W5 120.000 3.000 -KEG P1 O17 W9 120.000 3.000 -KEG W1 O17 W5 120.000 3.000 -KEG W1 O17 W9 120.000 3.000 -KEG W5 O17 W9 120.000 3.000 -KEG W11 O39 W5 120.000 3.000 -KEG O39 W5 O23 92.217 3.000 -KEG O39 W5 O7 103.298 3.000 -KEG O39 W5 O17 96.840 3.000 -KEG O39 W5 O32 82.212 3.000 -KEG O39 W5 O35 152.883 3.000 -KEG O23 W5 O7 103.937 3.000 -KEG O17 W5 O32 80.557 3.000 -KEG O17 W5 O35 61.684 3.000 -KEG O32 W5 O35 78.189 3.000 -KEG O23 W5 O17 67.669 3.000 -KEG O7 W5 O17 158.580 3.000 -KEG O23 W5 O32 146.884 3.000 -KEG O7 W5 O32 109.123 3.000 -KEG O23 W5 O35 94.031 3.000 -KEG O7 W5 O35 100.736 3.000 -KEG W5 O23 W1 120.000 3.000 -KEG W11 O43 W7 120.000 3.000 -KEG O43 W7 O9 90.000 3.000 -KEG O43 W7 O33 180.000 3.000 -KEG O43 W7 O29 90.000 3.000 -KEG O43 W7 O19 90.000 3.000 -KEG O43 W7 O41 90.000 3.000 -KEG O9 W7 O33 90.000 3.000 -KEG O9 W7 O29 144.000 3.000 -KEG O33 W7 O29 90.000 3.000 -KEG O19 W7 O41 72.000 3.000 -KEG O9 W7 O19 144.000 3.000 -KEG O33 W7 O19 90.000 3.000 -KEG O29 W7 O19 72.000 3.000 -KEG O9 W7 O41 72.000 3.000 -KEG O33 W7 O41 90.000 3.000 -KEG O29 W7 O41 144.000 3.000 -KEG W7 O33 W3 120.000 3.000 -KEG W7 O29 W1 120.000 3.000 -KEG O29 W1 O1 90.000 3.000 -KEG O29 W1 O17 90.000 3.000 -KEG O29 W1 O23 90.000 3.000 -KEG O29 W1 O25 90.000 3.000 -KEG O29 W1 O27 180.000 3.000 -KEG O17 W1 O23 90.000 3.000 -KEG O17 W1 O25 90.000 3.000 -KEG O23 W1 O25 180.000 3.000 -KEG O17 W1 O27 90.000 3.000 -KEG O23 W1 O27 90.000 3.000 -KEG O25 W1 O27 90.000 3.000 -KEG O1 W1 O17 180.000 3.000 -KEG O1 W1 O23 90.000 3.000 -KEG O1 W1 O25 90.000 3.000 -KEG O1 W1 O27 90.000 3.000 -KEG W11 O44 W8 120.000 3.000 -KEG O44 W8 O10 97.507 3.000 -KEG O44 W8 O34 157.880 3.000 -KEG O44 W8 O41 93.100 3.000 -KEG O44 W8 O30 87.143 3.000 -KEG O44 W8 O19 66.908 3.000 -KEG O10 W8 O34 103.547 3.000 -KEG O10 W8 O41 101.245 3.000 -KEG O34 W8 O41 89.418 3.000 -KEG O10 W8 O30 104.382 3.000 -KEG O34 W8 O30 81.187 3.000 -KEG O41 W8 O30 154.118 3.000 -KEG O10 W8 O19 157.376 3.000 -KEG O34 W8 O19 94.556 3.000 -KEG O41 W8 O19 65.039 3.000 -KEG O30 W8 O19 91.574 3.000 -KEG W8 O34 W4 120.000 3.000 -KEG W8 O41 W7 120.000 3.000 -KEG W8 O30 W2 120.000 3.000 -KEG O30 W2 O2 90.000 3.000 -KEG O30 W2 O18 90.000 3.000 -KEG O30 W2 O24 90.000 3.000 -KEG O30 W2 O26 90.000 3.000 -KEG O30 W2 O28 180.000 3.000 -KEG O18 W2 O24 60.000 3.000 -KEG O18 W2 O26 120.000 3.000 -KEG O24 W2 O26 180.000 3.000 -KEG O18 W2 O28 90.000 3.000 -KEG O24 W2 O28 90.000 3.000 -KEG O26 W2 O28 90.000 3.000 -KEG O2 W2 O18 180.000 3.000 -KEG O2 W2 O24 120.000 3.000 -KEG O2 W2 O26 60.000 3.000 -KEG O2 W2 O28 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -KEG var_1 O14 W12 O21 P1 172.781 20.000 1 -KEG var_2 O14 W12 O45 W9 -158.180 20.000 1 -KEG var_3 O14 W12 O37 W3 154.100 20.000 1 -KEG var_4 W12 O37 W3 O5 -154.684 20.000 1 -KEG var_5 O37 W3 O21 P1 130.825 20.000 1 -KEG var_6 O37 W3 O31 W4 56.828 20.000 1 -KEG var_7 O37 W3 O33 W7 32.459 20.000 1 -KEG var_8 O37 W3 O25 W1 -100.282 20.000 1 -KEG var_9 O14 W12 O38 W4 -159.222 20.000 1 -KEG var_10 W12 O38 W4 O6 158.636 20.000 1 -KEG var_11 O38 W4 O21 P1 -128.002 20.000 1 -KEG var_12 O38 W4 O34 W8 -25.171 20.000 1 -KEG var_13 O38 W4 O31 W3 -57.217 20.000 1 -KEG var_14 O38 W4 O26 W2 107.138 20.000 1 -KEG var_15 O14 W12 O46 W10 159.876 20.000 1 -KEG var_16 W12 O46 W10 O42 0.000 20.000 1 -KEG var_17 W2 O18 W10 O28 0.000 20.000 1 -KEG var_18 W2 O28 W10 O36 0.000 20.000 1 -KEG var_19 W9 O42 W10 O46 0.000 20.000 1 -KEG var_20 W10 O42 W9 O11 -162.006 20.000 1 -KEG var_21 O42 W9 O17 P1 -41.019 20.000 1 -KEG var_22 O42 W9 O45 W12 57.488 20.000 1 -KEG var_23 O42 W9 O27 W1 33.179 20.000 1 -KEG var_24 O42 W9 O35 W5 -93.650 20.000 1 -KEG var_25 W6 O36 W10 O28 0.000 20.000 1 -KEG var_26 W10 O36 W6 O40 -39.659 20.000 1 -KEG var_27 O36 W6 O18 P1 -123.955 20.000 1 -KEG var_28 O36 W6 O24 W2 -45.781 20.000 1 -KEG var_29 O36 W6 O32 W5 94.933 20.000 1 -KEG var_30 O36 W6 O40 W11 -14.693 20.000 1 -KEG var_31 W6 O40 W11 O44 94.649 20.000 1 -KEG var_32 O40 W11 O19 P1 -43.340 20.000 1 -KEG var_33 W11 O19 P1 O17 -55.598 20.000 1 -KEG var_34 O19 P1 O21 W3 56.012 20.000 1 -KEG var_35 O19 P1 O18 W2 68.586 20.000 1 -KEG var_36 O19 P1 O17 W1 -65.510 20.000 1 -KEG var_37 O40 W11 O39 W5 51.514 20.000 1 -KEG var_38 W11 O39 W5 O7 -155.897 20.000 1 -KEG var_39 O39 W5 O17 P1 -22.147 20.000 1 -KEG var_40 O39 W5 O32 W6 62.449 20.000 1 -KEG var_41 O39 W5 O35 W9 48.521 20.000 1 -KEG var_42 O39 W5 O23 W1 -109.497 20.000 1 -KEG var_43 O40 W11 O43 W7 5.933 20.000 1 -KEG var_44 W11 O43 W7 O19 0.000 20.000 1 -KEG var_45 W11 O19 W7 O41 0.000 20.000 1 -KEG var_46 W8 O41 W7 O19 0.000 20.000 1 -KEG var_47 W3 O33 W7 O19 0.000 20.000 1 -KEG var_48 W1 O29 W7 O33 0.000 20.000 1 -KEG var_49 W7 O29 W1 O17 0.000 20.000 1 -KEG var_50 W5 O17 W1 O27 0.000 20.000 1 -KEG var_51 W5 O23 W1 O29 0.000 20.000 1 -KEG var_52 W3 O25 W1 O17 0.000 20.000 1 -KEG var_53 W9 O27 W1 O17 0.000 20.000 1 -KEG var_54 O40 W11 O44 W8 -119.522 20.000 1 -KEG var_55 W11 O44 W8 O30 120.084 20.000 1 -KEG var_56 O44 W8 O19 W11 -13.088 20.000 1 -KEG var_57 O44 W8 O34 W4 2.832 20.000 1 -KEG var_58 O44 W8 O41 W7 62.497 20.000 1 -KEG var_59 O44 W8 O30 W2 -92.945 20.000 1 -KEG var_60 W8 O30 W2 O18 0.000 20.000 1 -KEG var_61 W6 O18 W2 O28 0.000 20.000 1 -KEG var_62 W6 O24 W2 O30 0.000 20.000 1 -KEG var_63 W4 O26 W2 O18 0.000 20.000 1 -KEG var_64 W10 O28 W2 O18 0.000 20.000 1 +KEG W1 O17 P1 109.47 5.0 +KEG W2 O18 P1 109.47 5.0 +KEG W3 O21 P1 109.47 5.0 +KEG W4 O21 P1 109.47 5.0 +KEG W5 O17 P1 109.47 5.0 +KEG W6 O18 P1 109.47 5.0 +KEG W7 O19 P1 109.47 5.0 +KEG W8 O19 P1 109.47 5.0 +KEG W9 O17 P1 109.47 5.0 +KEG W10 O18 P1 109.47 5.0 +KEG W11 O19 P1 109.47 5.0 +KEG W12 O21 P1 109.47 5.0 +KEG O17 P1 O18 109.433 3.00 +KEG O17 P1 O19 109.433 3.00 +KEG O17 P1 O21 109.433 3.00 +KEG O18 P1 O19 109.433 3.00 +KEG O18 P1 O21 109.433 3.00 +KEG O19 P1 O21 109.433 3.00 loop_ _chem_comp_chir.comp_id @@ -568,16 +326,21 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -KEG chir_01 O17 W1 W5 W9 positiv . . . . . -KEG chir_02 O18 W2 W6 W10 negativ . . . . . -KEG chir_03 O19 W7 W8 W11 positiv . . . . . -KEG chir_04 O21 W3 W4 W12 negativ . . . . . -KEG chir_05 W1 O29 O27 O17 cross4 O23 O1 O25 . . -KEG chir_06 W2 O30 O28 O18 cross6 O24 . O2 O26 . -KEG chir_07 W7 O33 O43 O19 cross5 O41 O9 . O29 . -KEG chir_08 W10 O42 O28 O36 cross5 O12 . O46 O18 . +KEG chir_1 P1 O18 O19 O21 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KEG acedrg 290 "dictionary generator" +KEG acedrg_database 12 "data source" +KEG rdkit 2019.09.1 "Chemoinformatics tool" +KEG servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KEG servalcat 0.4.62 'optimization tool' diff --git a/k/KHK.cif b/k/KHK.cif new file mode 100644 index 0000000000..f8270f1d51 --- /dev/null +++ b/k/KHK.cif @@ -0,0 +1,784 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KHK KHK "Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)" NON-POLYMER 78 53 . + +data_comp_KHK + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KHK RU19 RU19 RU RU 0.00 15.255 -24.265 -10.529 +KHK C13 C13 C CR16 0 19.126 -23.743 -12.476 +KHK C17 C17 C CR66 0 15.416 -21.854 -11.879 +KHK C22 C22 C CR16 0 12.990 -20.653 -11.467 +KHK C26 C26 C CR16 0 11.378 -25.667 -9.049 +KHK C11 C11 C CR66 0 17.675 -21.903 -12.946 +KHK C14 C14 C CR16 0 18.119 -24.263 -11.654 +KHK C41 C41 C CR16 0 14.000 -26.800 -14.392 +KHK C23 C23 C CR16 0 13.882 -20.032 -12.298 +KHK C25 C25 C CR16 0 12.428 -25.384 -9.932 +KHK C01 C01 C CR6 0 18.630 -17.121 -16.468 +KHK C02 C02 C CR16 0 17.398 -16.481 -16.278 +KHK C03 C03 C CR16 0 16.471 -17.060 -15.456 +KHK C04 C04 C CR16 0 18.947 -18.305 -15.865 +KHK C05 C05 C CR66 0 18.008 -18.930 -15.008 +KHK C06 C06 C CR66 0 16.746 -18.294 -14.801 +KHK C08 C08 C CR66 0 17.382 -20.636 -13.614 +KHK C09 C09 C CR66 0 16.121 -20.001 -13.406 +KHK C12 C12 C CR16 0 18.900 -22.559 -13.123 +KHK C16 C16 C CR66 0 16.713 -22.508 -12.092 +KHK C18 C18 C CR66 0 15.131 -20.622 -12.528 +KHK C21 C21 C CR16 0 13.358 -21.866 -10.871 +KHK C27 C27 C CR16 0 11.503 -25.297 -7.752 +KHK C28 C28 C CR66 0 13.677 -24.396 -8.272 +KHK C29 C29 C CR66 0 12.666 -24.644 -7.317 +KHK C30 C30 C CR16 0 12.852 -24.231 -5.963 +KHK C31 C31 C CR16 0 13.971 -23.609 -5.574 +KHK C32 C32 C CR66 0 15.025 -23.334 -6.499 +KHK C33 C33 C CR16 0 16.208 -22.684 -6.120 +KHK C34 C34 C CR16 0 17.176 -22.448 -7.039 +KHK C35 C35 C CR16 0 16.964 -22.865 -8.359 +KHK C36 C36 C CR66 0 14.891 -23.722 -7.851 +KHK C39 C39 C CR16 0 13.930 -24.697 -13.303 +KHK C40 C40 C CR16 0 13.603 -25.504 -14.399 +KHK C42 C42 C CR66 0 14.723 -27.306 -13.302 +KHK C43 C43 C CR66 0 15.012 -26.423 -12.237 +KHK C44 C44 C CR16 0 15.166 -28.662 -13.240 +KHK C45 C45 C CR16 0 15.854 -29.120 -12.188 +KHK C46 C46 C CR66 0 16.173 -28.271 -11.085 +KHK C47 C47 C CR66 0 15.758 -26.920 -11.096 +KHK C49 C49 C CR16 0 16.893 -28.724 -9.969 +KHK C50 C50 C CR16 0 17.168 -27.875 -8.950 +KHK C51 C51 C CR16 0 16.719 -26.551 -9.040 +KHK N07 N07 N NRD6 0 18.310 -20.104 -14.404 +KHK N10 N10 N NRD6 0 15.813 -18.847 -13.994 +KHK N15 N15 N NRD6 0 16.945 -23.681 -11.456 +KHK N20 N20 N NRD6 0 14.525 -22.463 -11.059 +KHK N24 N24 N NRD6 0 13.548 -24.770 -9.575 +KHK N37 N37 N NRD6 0 15.866 -23.482 -8.771 +KHK N38 N38 N NRD6 0 14.611 -25.122 -12.249 +KHK N48 N48 N NRD6 0 16.036 -26.071 -10.068 +KHK N74 N74 N NH0 1 19.623 -16.493 -17.353 +KHK O75 O75 O O 0 19.513 -16.663 -18.558 +KHK O76 O76 O OC -1 20.514 -15.829 -16.844 +KHK H55 H55 H H 0 19.942 -24.201 -12.580 +KHK H79 H79 H H 0 12.145 -20.275 -11.298 +KHK H59 H59 H H 0 10.603 -26.106 -9.353 +KHK H56 H56 H H 0 18.286 -25.077 -11.214 +KHK H68 H68 H H 0 13.791 -27.362 -15.117 +KHK H57 H57 H H 0 13.652 -19.215 -12.707 +KHK H58 H58 H H 0 12.335 -25.643 -10.831 +KHK H52 H52 H H 0 17.208 -15.664 -16.708 +KHK H53 H53 H H 0 15.638 -16.637 -15.322 +KHK H77 H77 H H 0 19.776 -18.711 -16.008 +KHK H54 H54 H H 0 19.566 -22.194 -13.680 +KHK H78 H78 H H 0 12.736 -22.284 -10.302 +KHK H60 H60 H H 0 10.811 -25.477 -7.140 +KHK H61 H61 H H 0 12.172 -24.401 -5.333 +KHK H62 H62 H H 0 14.070 -23.347 -4.675 +KHK H63 H63 H H 0 16.328 -22.413 -5.227 +KHK H64 H64 H H 0 17.975 -22.013 -6.796 +KHK H65 H65 H H 0 17.640 -22.698 -8.992 +KHK H66 H66 H H 0 13.652 -23.797 -13.314 +KHK H67 H67 H H 0 13.117 -25.153 -15.125 +KHK H69 H69 H H 0 14.969 -29.243 -13.955 +KHK H70 H70 H H 0 16.135 -30.019 -12.171 +KHK H71 H71 H H 0 17.183 -29.618 -9.932 +KHK H72 H72 H H 0 17.650 -28.167 -8.196 +KHK H73 H73 H H 0 16.914 -25.967 -8.328 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KHK C13 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C17 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KHK C22 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C26 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KHK C14 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHK C23 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KHK C25 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C01 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(NOO){1|C<3>,1|H<1>,1|N<2>} +KHK C02 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +KHK C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,1|N<3>,2|C<3>} +KHK C04 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,2|C<3>} +KHK C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>} +KHK C06 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +KHK C08 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KHK C09 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KHK C12 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KHK C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KHK C18 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KHK C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHK C28 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHK C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHK C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHK C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHK C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHK C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHK C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C35 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHK C39 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK C40 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C42 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHK C43 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHK C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHK C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHK C46 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHK C47 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHK C49 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHK C50 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHK C51 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHK N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KHK N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KHK N15 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N20 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N24 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N37 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N38 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N48 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHK N74 N(C[6a]C[6a]2)(O)2 +KHK O75 O(NC[6a]O) +KHK O76 O(NC[6a]O) +KHK H55 H(C[6a]C[6a]2) +KHK H79 H(C[6a]C[6a]2) +KHK H59 H(C[6a]C[6a]2) +KHK H56 H(C[6a]C[6a]N[6a]) +KHK H68 H(C[6a]C[6a,6a]C[6a]) +KHK H57 H(C[6a]C[6a,6a]C[6a]) +KHK H58 H(C[6a]C[6a]N[6a]) +KHK H52 H(C[6a]C[6a]2) +KHK H53 H(C[6a]C[6a,6a]C[6a]) +KHK H77 H(C[6a]C[6a,6a]C[6a]) +KHK H54 H(C[6a]C[6a,6a]C[6a]) +KHK H78 H(C[6a]C[6a]N[6a]) +KHK H60 H(C[6a]C[6a,6a]C[6a]) +KHK H61 H(C[6a]C[6a,6a]C[6a]) +KHK H62 H(C[6a]C[6a,6a]C[6a]) +KHK H63 H(C[6a]C[6a,6a]C[6a]) +KHK H64 H(C[6a]C[6a]2) +KHK H65 H(C[6a]C[6a]N[6a]) +KHK H66 H(C[6a]C[6a]N[6a]) +KHK H67 H(C[6a]C[6a]2) +KHK H69 H(C[6a]C[6a,6a]C[6a]) +KHK H70 H(C[6a]C[6a,6a]C[6a]) +KHK H71 H(C[6a]C[6a,6a]C[6a]) +KHK H72 H(C[6a]C[6a]2) +KHK H73 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KHK N38 RU19 SING n 2.07 0.06 2.07 0.06 +KHK N15 RU19 SING n 2.07 0.06 2.07 0.06 +KHK N20 RU19 SING n 2.07 0.06 2.07 0.06 +KHK RU19 N48 SING n 2.07 0.06 2.07 0.06 +KHK RU19 N24 SING n 2.07 0.06 2.07 0.06 +KHK RU19 N37 SING n 2.07 0.06 2.07 0.06 +KHK N74 O76 SINGLE n 1.222 0.0124 1.222 0.0124 +KHK N74 O75 DOUBLE n 1.222 0.0124 1.222 0.0124 +KHK C01 N74 SINGLE n 1.471 0.0100 1.471 0.0100 +KHK C01 C02 SINGLE y 1.402 0.0100 1.402 0.0100 +KHK C01 C04 DOUBLE y 1.368 0.0100 1.368 0.0100 +KHK C02 C03 DOUBLE y 1.366 0.0100 1.366 0.0100 +KHK C04 C05 SINGLE y 1.419 0.0100 1.419 0.0100 +KHK C03 C06 SINGLE y 1.422 0.0100 1.422 0.0100 +KHK C05 C06 SINGLE y 1.430 0.0103 1.430 0.0103 +KHK C05 N07 DOUBLE y 1.355 0.0100 1.355 0.0100 +KHK C06 N10 DOUBLE y 1.353 0.0100 1.353 0.0100 +KHK C08 N07 SINGLE y 1.329 0.0100 1.329 0.0100 +KHK C41 C40 DOUBLE y 1.357 0.0130 1.357 0.0130 +KHK C41 C42 SINGLE y 1.402 0.0145 1.402 0.0145 +KHK C39 C40 SINGLE y 1.402 0.0103 1.402 0.0103 +KHK C09 N10 SINGLE y 1.329 0.0100 1.329 0.0100 +KHK C08 C09 SINGLE y 1.425 0.0100 1.425 0.0100 +KHK C11 C08 DOUBLE y 1.460 0.0100 1.460 0.0100 +KHK C09 C18 DOUBLE y 1.460 0.0100 1.460 0.0100 +KHK C42 C44 DOUBLE y 1.430 0.0157 1.430 0.0157 +KHK C42 C43 SINGLE y 1.411 0.0106 1.411 0.0106 +KHK C39 N38 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHK C44 C45 SINGLE y 1.341 0.0158 1.341 0.0158 +KHK C11 C12 SINGLE y 1.398 0.0100 1.398 0.0100 +KHK C13 C12 DOUBLE y 1.369 0.0100 1.369 0.0100 +KHK C11 C16 SINGLE y 1.416 0.0200 1.416 0.0200 +KHK C23 C18 SINGLE y 1.398 0.0100 1.398 0.0100 +KHK C17 C18 SINGLE y 1.416 0.0200 1.416 0.0200 +KHK C13 C14 SINGLE y 1.402 0.0103 1.402 0.0103 +KHK C22 C23 DOUBLE y 1.369 0.0100 1.369 0.0100 +KHK C43 N38 SINGLE y 1.358 0.0123 1.358 0.0123 +KHK C43 C47 DOUBLE y 1.445 0.0118 1.445 0.0118 +KHK C45 C46 DOUBLE y 1.430 0.0157 1.430 0.0157 +KHK C17 C16 DOUBLE y 1.452 0.0200 1.452 0.0200 +KHK C16 N15 SINGLE y 1.352 0.0100 1.352 0.0100 +KHK C17 N20 SINGLE y 1.352 0.0100 1.352 0.0100 +KHK C14 N15 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHK C22 C21 SINGLE y 1.402 0.0103 1.402 0.0103 +KHK C46 C47 SINGLE y 1.411 0.0106 1.411 0.0106 +KHK C47 N48 SINGLE y 1.358 0.0123 1.358 0.0123 +KHK C21 N20 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHK C46 C49 SINGLE y 1.402 0.0145 1.402 0.0145 +KHK C25 N24 SINGLE y 1.325 0.0104 1.325 0.0104 +KHK C26 C25 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHK C51 N48 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHK C49 C50 DOUBLE y 1.357 0.0130 1.357 0.0130 +KHK C28 N24 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHK C26 C27 SINGLE y 1.357 0.0130 1.357 0.0130 +KHK C50 C51 SINGLE y 1.402 0.0103 1.402 0.0103 +KHK C35 N37 SINGLE y 1.325 0.0104 1.325 0.0104 +KHK C36 N37 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHK C34 C35 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHK C28 C36 SINGLE y 1.445 0.0118 1.445 0.0118 +KHK C28 C29 SINGLE y 1.411 0.0106 1.411 0.0106 +KHK C27 C29 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHK C32 C36 SINGLE y 1.411 0.0106 1.411 0.0106 +KHK C29 C30 SINGLE y 1.430 0.0157 1.430 0.0157 +KHK C33 C34 SINGLE y 1.357 0.0130 1.357 0.0130 +KHK C32 C33 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHK C31 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +KHK C30 C31 DOUBLE y 1.341 0.0158 1.341 0.0158 +KHK C13 H55 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C22 H79 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C26 H59 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C14 H56 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C41 H68 SINGLE n 1.085 0.0150 0.941 0.0175 +KHK C23 H57 SINGLE n 1.085 0.0150 0.943 0.0165 +KHK C25 H58 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C02 H52 SINGLE n 1.085 0.0150 0.942 0.0100 +KHK C03 H53 SINGLE n 1.085 0.0150 0.943 0.0200 +KHK C04 H77 SINGLE n 1.085 0.0150 0.934 0.0100 +KHK C12 H54 SINGLE n 1.085 0.0150 0.943 0.0165 +KHK C21 H78 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C27 H60 SINGLE n 1.085 0.0150 0.941 0.0175 +KHK C30 H61 SINGLE n 1.085 0.0150 0.942 0.0181 +KHK C31 H62 SINGLE n 1.085 0.0150 0.942 0.0181 +KHK C33 H63 SINGLE n 1.085 0.0150 0.941 0.0175 +KHK C34 H64 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C35 H65 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C39 H66 SINGLE n 1.085 0.0150 0.942 0.0200 +KHK C40 H67 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C44 H69 SINGLE n 1.085 0.0150 0.942 0.0181 +KHK C45 H70 SINGLE n 1.085 0.0150 0.942 0.0181 +KHK C49 H71 SINGLE n 1.085 0.0150 0.941 0.0175 +KHK C50 H72 SINGLE n 1.085 0.0150 0.941 0.0183 +KHK C51 H73 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KHK C12 C13 C14 118.678 1.50 +KHK C12 C13 H55 120.851 1.50 +KHK C14 C13 H55 120.472 1.50 +KHK C18 C17 C16 119.954 1.50 +KHK C18 C17 N20 122.586 1.50 +KHK C16 C17 N20 117.460 1.50 +KHK C23 C22 C21 118.678 1.50 +KHK C23 C22 H79 120.850 1.50 +KHK C21 C22 H79 120.472 1.50 +KHK C25 C26 C27 118.847 1.50 +KHK C25 C26 H59 120.469 1.50 +KHK C27 C26 H59 120.684 1.50 +KHK C08 C11 C12 121.337 1.50 +KHK C08 C11 C16 120.424 1.50 +KHK C12 C11 C16 118.239 1.50 +KHK C13 C14 N15 124.071 1.50 +KHK C13 C14 H56 118.169 1.50 +KHK N15 C14 H56 117.760 1.50 +KHK C40 C41 C42 119.906 1.50 +KHK C40 C41 H68 120.215 1.50 +KHK C42 C41 H68 119.879 1.50 +KHK C18 C23 C22 119.240 1.50 +KHK C18 C23 H57 120.369 1.50 +KHK C22 C23 H57 120.391 1.50 +KHK N24 C25 C26 124.025 1.50 +KHK N24 C25 H58 117.783 1.50 +KHK C26 C25 H58 118.192 1.50 +KHK N74 C01 C02 118.426 1.50 +KHK N74 C01 C04 118.371 1.50 +KHK C02 C01 C04 123.203 1.50 +KHK C01 C02 C03 118.670 1.50 +KHK C01 C02 H52 120.897 1.50 +KHK C03 C02 H52 120.433 1.50 +KHK C02 C03 C06 120.003 1.50 +KHK C02 C03 H53 120.010 1.50 +KHK C06 C03 H53 119.987 1.53 +KHK C01 C04 C05 120.639 1.50 +KHK C01 C04 H77 120.546 1.50 +KHK C05 C04 H77 118.816 1.50 +KHK C04 C05 C06 118.699 1.50 +KHK C04 C05 N07 119.908 1.50 +KHK C06 C05 N07 121.394 1.50 +KHK C03 C06 C05 118.787 1.50 +KHK C03 C06 N10 119.819 1.50 +KHK C05 C06 N10 121.394 1.50 +KHK N07 C08 C09 121.811 1.50 +KHK N07 C08 C11 118.567 1.50 +KHK C09 C08 C11 119.623 1.50 +KHK N10 C09 C08 121.811 1.50 +KHK N10 C09 C18 118.567 1.50 +KHK C08 C09 C18 119.623 1.50 +KHK C11 C12 C13 119.240 1.50 +KHK C11 C12 H54 120.369 1.50 +KHK C13 C12 H54 120.391 1.50 +KHK C11 C16 C17 119.954 1.50 +KHK C11 C16 N15 122.586 1.50 +KHK C17 C16 N15 117.460 1.50 +KHK C09 C18 C23 121.337 1.50 +KHK C09 C18 C17 120.424 1.50 +KHK C23 C18 C17 118.239 1.50 +KHK C22 C21 N20 124.071 1.50 +KHK C22 C21 H78 118.169 1.50 +KHK N20 C21 H78 117.760 1.50 +KHK C26 C27 C29 119.906 1.50 +KHK C26 C27 H60 120.215 1.50 +KHK C29 C27 H60 119.879 1.50 +KHK N24 C28 C36 118.538 1.50 +KHK N24 C28 C29 122.294 1.50 +KHK C36 C28 C29 119.168 1.50 +KHK C28 C29 C27 117.382 1.50 +KHK C28 C29 C30 119.665 1.50 +KHK C27 C29 C30 122.953 1.50 +KHK C29 C30 C31 121.167 1.50 +KHK C29 C30 H61 119.198 1.50 +KHK C31 C30 H61 119.635 1.50 +KHK C32 C31 C30 121.167 1.50 +KHK C32 C31 H62 119.198 1.50 +KHK C30 C31 H62 119.635 1.50 +KHK C36 C32 C33 117.382 1.50 +KHK C36 C32 C31 119.665 1.50 +KHK C33 C32 C31 122.953 1.50 +KHK C34 C33 C32 119.906 1.50 +KHK C34 C33 H63 120.215 1.50 +KHK C32 C33 H63 119.879 1.50 +KHK C35 C34 C33 118.847 1.50 +KHK C35 C34 H64 120.469 1.50 +KHK C33 C34 H64 120.684 1.50 +KHK N37 C35 C34 124.025 1.50 +KHK N37 C35 H65 117.783 1.50 +KHK C34 C35 H65 118.192 1.50 +KHK N37 C36 C28 118.538 1.50 +KHK N37 C36 C32 122.294 1.50 +KHK C28 C36 C32 119.168 1.50 +KHK C40 C39 N38 124.025 1.50 +KHK C40 C39 H66 118.192 1.50 +KHK N38 C39 H66 117.783 1.50 +KHK C41 C40 C39 118.847 1.50 +KHK C41 C40 H67 120.684 1.50 +KHK C39 C40 H67 120.469 1.50 +KHK C41 C42 C44 122.948 1.50 +KHK C41 C42 C43 117.387 1.50 +KHK C44 C42 C43 119.665 1.50 +KHK C42 C43 N38 122.294 1.50 +KHK C42 C43 C47 119.168 1.50 +KHK N38 C43 C47 118.538 1.50 +KHK C42 C44 C45 121.167 1.50 +KHK C42 C44 H69 119.198 1.50 +KHK C45 C44 H69 119.635 1.50 +KHK C44 C45 C46 121.167 1.50 +KHK C44 C45 H70 119.635 1.50 +KHK C46 C45 H70 119.198 1.50 +KHK C45 C46 C47 119.660 1.50 +KHK C45 C46 C49 122.953 1.50 +KHK C47 C46 C49 117.387 1.50 +KHK C43 C47 C46 119.168 1.50 +KHK C43 C47 N48 118.538 1.50 +KHK C46 C47 N48 122.294 1.50 +KHK C46 C49 C50 119.906 1.50 +KHK C46 C49 H71 119.879 1.50 +KHK C50 C49 H71 120.215 1.50 +KHK C49 C50 C51 118.847 1.50 +KHK C49 C50 H72 120.684 1.50 +KHK C51 C50 H72 120.469 1.50 +KHK N48 C51 C50 124.025 1.50 +KHK N48 C51 H73 117.783 1.50 +KHK C50 C51 H73 118.192 1.50 +KHK C05 N07 C08 116.796 1.50 +KHK C06 N10 C09 116.796 1.50 +KHK C16 N15 C14 117.185 1.50 +KHK C17 N20 C21 117.185 1.50 +KHK C25 N24 C28 117.541 1.50 +KHK C35 N37 C36 117.541 1.50 +KHK C39 N38 C43 117.541 1.50 +KHK C47 N48 C51 117.541 1.50 +KHK O76 N74 O75 123.527 1.50 +KHK O76 N74 C01 118.236 1.50 +KHK O75 N74 C01 118.236 1.50 +KHK N20 RU19 N24 90.003 2.689 +KHK N20 RU19 N48 180.0 3.121 +KHK N20 RU19 N15 90.003 2.689 +KHK N20 RU19 N38 90.003 2.689 +KHK N20 RU19 N37 90.003 2.689 +KHK N24 RU19 N48 90.003 2.689 +KHK N24 RU19 N15 180.0 3.121 +KHK N24 RU19 N38 90.003 2.689 +KHK N24 RU19 N37 90.003 2.689 +KHK N48 RU19 N15 90.003 2.689 +KHK N48 RU19 N38 90.003 2.689 +KHK N48 RU19 N37 90.003 2.689 +KHK N15 RU19 N38 90.003 2.689 +KHK N15 RU19 N37 90.003 2.689 +KHK N38 RU19 N37 180.0 3.121 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KHK const_47 C11 C12 C13 C14 0.000 0.0 1 +KHK const_50 H54 C12 C13 H55 0.000 0.0 1 +KHK const_183 C12 C13 C14 N15 0.000 0.0 1 +KHK const_186 H55 C13 C14 H56 0.000 0.0 1 +KHK const_sp2_sp2_5 C01 C02 C03 C06 0.000 0.0 1 +KHK const_sp2_sp2_8 H52 C02 C03 H53 0.000 0.0 1 +KHK const_sp2_sp2_9 C02 C03 C06 C05 0.000 0.0 1 +KHK const_12 H53 C03 C06 N10 0.000 0.0 1 +KHK const_17 C01 C04 C05 C06 0.000 0.0 1 +KHK const_20 H77 C04 C05 N07 0.000 0.0 1 +KHK const_13 C04 C05 C06 C03 0.000 0.0 1 +KHK const_16 N07 C05 C06 N10 0.000 0.0 1 +KHK const_177 C06 C05 N07 C08 0.000 0.0 1 +KHK const_21 C05 C06 N10 C09 0.000 0.0 1 +KHK const_25 N07 C08 C09 N10 0.000 0.0 1 +KHK const_28 C11 C08 C09 C18 0.000 0.0 1 +KHK const_29 C09 C08 N07 C05 0.000 0.0 1 +KHK const_35 C08 C09 C18 C17 0.000 0.0 1 +KHK const_38 N10 C09 C18 C23 0.000 0.0 1 +KHK const_23 C08 C09 N10 C06 0.000 0.0 1 +KHK const_55 C11 C16 N15 C14 0.000 0.0 1 +KHK const_187 C11 C16 C17 C18 0.000 0.0 1 +KHK const_190 N15 C16 C17 N20 0.000 0.0 1 +KHK const_31 C16 C17 C18 C09 0.000 0.0 1 +KHK const_34 N20 C17 C18 C23 0.000 0.0 1 +KHK const_191 C18 C17 N20 C21 0.000 0.0 1 +KHK const_71 C22 C21 N20 C17 0.000 0.0 1 +KHK const_85 C26 C27 C29 C28 0.000 0.0 1 +KHK const_88 H60 C27 C29 C30 0.000 0.0 1 +KHK const_81 N24 C28 C29 C27 0.000 0.0 1 +KHK const_84 C36 C28 C29 C30 0.000 0.0 1 +KHK const_89 C29 C28 C36 C32 0.000 0.0 1 +KHK const_92 N24 C28 C36 N37 0.000 0.0 1 +KHK const_79 C29 C28 N24 C25 0.000 0.0 1 +KHK const_105 C28 C29 C30 C31 0.000 0.0 1 +KHK const_108 C27 C29 C30 H61 0.000 0.0 1 +KHK const_101 C29 C30 C31 C32 0.000 0.0 1 +KHK const_104 H61 C30 C31 H62 0.000 0.0 1 +KHK const_97 C30 C31 C32 C36 0.000 0.0 1 +KHK const_100 H62 C31 C32 C33 0.000 0.0 1 +KHK const_201 C36 C32 C33 C34 0.000 0.0 1 +KHK const_204 C31 C32 C33 H63 0.000 0.0 1 +KHK const_93 C33 C32 C36 N37 0.000 0.0 1 +KHK const_96 C31 C32 C36 C28 0.000 0.0 1 +KHK const_117 C32 C33 C34 C35 0.000 0.0 1 +KHK const_120 H63 C33 C34 H64 0.000 0.0 1 +KHK const_113 C33 C34 C35 N37 0.000 0.0 1 +KHK const_116 H64 C34 C35 H65 0.000 0.0 1 +KHK const_111 C34 C35 N37 C36 0.000 0.0 1 +KHK const_67 N20 C21 C22 C23 0.000 0.0 1 +KHK const_70 H78 C21 C22 H79 0.000 0.0 1 +KHK const_63 C21 C22 C23 C18 0.000 0.0 1 +KHK const_66 H79 C22 C23 H57 0.000 0.0 1 +KHK const_109 C32 C36 N37 C35 0.000 0.0 1 +KHK const_125 N38 C39 C40 C41 0.000 0.0 1 +KHK const_128 H66 C39 C40 H67 0.000 0.0 1 +KHK const_129 C40 C39 N38 C43 0.000 0.0 1 +KHK const_133 C41 C42 C43 N38 0.000 0.0 1 +KHK const_136 C44 C42 C43 C47 0.000 0.0 1 +KHK const_137 C43 C42 C44 C45 0.000 0.0 1 +KHK const_140 C41 C42 C44 H69 0.000 0.0 1 +KHK const_153 C42 C43 C47 C46 0.000 0.0 1 +KHK const_156 N38 C43 C47 N48 0.000 0.0 1 +KHK const_131 C42 C43 N38 C39 0.000 0.0 1 +KHK const_141 C42 C44 C45 C46 0.000 0.0 1 +KHK const_144 H69 C44 C45 H70 0.000 0.0 1 +KHK const_145 C44 C45 C46 C47 0.000 0.0 1 +KHK const_148 H70 C45 C46 C49 0.000 0.0 1 +KHK const_149 C45 C46 C47 C43 0.000 0.0 1 +KHK const_152 C49 C46 C47 N48 0.000 0.0 1 +KHK const_193 C47 C46 C49 C50 0.000 0.0 1 +KHK const_196 C45 C46 C49 H71 0.000 0.0 1 +KHK const_157 C46 C47 N48 C51 0.000 0.0 1 +KHK const_165 C46 C49 C50 C51 0.000 0.0 1 +KHK const_168 H71 C49 C50 H72 0.000 0.0 1 +KHK const_197 C25 C26 C27 C29 0.000 0.0 1 +KHK const_200 H59 C26 C27 H60 0.000 0.0 1 +KHK const_73 N24 C25 C26 C27 0.000 0.0 1 +KHK const_76 H58 C25 C26 H59 0.000 0.0 1 +KHK const_161 C49 C50 C51 N48 0.000 0.0 1 +KHK const_164 H72 C50 C51 H73 0.000 0.0 1 +KHK const_159 C50 C51 N48 C47 0.000 0.0 1 +KHK const_39 C09 C08 C11 C16 0.000 0.0 1 +KHK const_42 N07 C08 C11 C12 0.000 0.0 1 +KHK const_51 C16 C11 C12 C13 0.000 0.0 1 +KHK const_54 C08 C11 C12 H54 0.000 0.0 1 +KHK const_43 C08 C11 C16 C17 0.000 0.0 1 +KHK const_46 C12 C11 C16 N15 0.000 0.0 1 +KHK const_57 C13 C14 N15 C16 0.000 0.0 1 +KHK const_121 C39 C40 C41 C42 0.000 0.0 1 +KHK const_124 H67 C40 C41 H68 0.000 0.0 1 +KHK const_179 C40 C41 C42 C43 0.000 0.0 1 +KHK const_182 H68 C41 C42 C44 0.000 0.0 1 +KHK const_59 C17 C18 C23 C22 0.000 0.0 1 +KHK const_62 C09 C18 C23 H57 0.000 0.0 1 +KHK const_77 C26 C25 N24 C28 0.000 0.0 1 +KHK const_sp2_sp2_1 C04 C01 C02 C03 0.000 0.0 1 +KHK const_sp2_sp2_4 N74 C01 C02 H52 0.000 0.0 1 +KHK const_173 C02 C01 C04 C05 0.000 0.0 1 +KHK const_176 N74 C01 C04 H77 0.000 0.0 1 +KHK sp2_sp2_169 C02 C01 N74 O76 180.000 5.0 2 +KHK sp2_sp2_172 C04 C01 N74 O75 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KHK plan-1 C08 0.020 +KHK plan-1 C11 0.020 +KHK plan-1 C12 0.020 +KHK plan-1 C13 0.020 +KHK plan-1 C14 0.020 +KHK plan-1 C16 0.020 +KHK plan-1 C17 0.020 +KHK plan-1 H54 0.020 +KHK plan-1 H55 0.020 +KHK plan-1 H56 0.020 +KHK plan-1 N15 0.020 +KHK plan-2 C01 0.020 +KHK plan-2 C02 0.020 +KHK plan-2 C03 0.020 +KHK plan-2 C04 0.020 +KHK plan-2 C05 0.020 +KHK plan-2 C06 0.020 +KHK plan-2 H52 0.020 +KHK plan-2 H53 0.020 +KHK plan-2 H77 0.020 +KHK plan-2 N07 0.020 +KHK plan-2 N10 0.020 +KHK plan-2 N74 0.020 +KHK plan-3 C03 0.020 +KHK plan-3 C04 0.020 +KHK plan-3 C05 0.020 +KHK plan-3 C06 0.020 +KHK plan-3 C08 0.020 +KHK plan-3 C09 0.020 +KHK plan-3 C11 0.020 +KHK plan-3 C18 0.020 +KHK plan-3 N07 0.020 +KHK plan-3 N10 0.020 +KHK plan-4 C08 0.020 +KHK plan-4 C09 0.020 +KHK plan-4 C11 0.020 +KHK plan-4 C12 0.020 +KHK plan-4 C16 0.020 +KHK plan-4 C17 0.020 +KHK plan-4 C18 0.020 +KHK plan-4 C23 0.020 +KHK plan-4 N07 0.020 +KHK plan-4 N10 0.020 +KHK plan-4 N15 0.020 +KHK plan-4 N20 0.020 +KHK plan-5 C09 0.020 +KHK plan-5 C16 0.020 +KHK plan-5 C17 0.020 +KHK plan-5 C18 0.020 +KHK plan-5 C21 0.020 +KHK plan-5 C22 0.020 +KHK plan-5 C23 0.020 +KHK plan-5 H57 0.020 +KHK plan-5 H78 0.020 +KHK plan-5 H79 0.020 +KHK plan-5 N20 0.020 +KHK plan-6 C25 0.020 +KHK plan-6 C26 0.020 +KHK plan-6 C27 0.020 +KHK plan-6 C28 0.020 +KHK plan-6 C29 0.020 +KHK plan-6 C30 0.020 +KHK plan-6 C36 0.020 +KHK plan-6 H58 0.020 +KHK plan-6 H59 0.020 +KHK plan-6 H60 0.020 +KHK plan-6 N24 0.020 +KHK plan-7 C27 0.020 +KHK plan-7 C28 0.020 +KHK plan-7 C29 0.020 +KHK plan-7 C30 0.020 +KHK plan-7 C31 0.020 +KHK plan-7 C32 0.020 +KHK plan-7 C33 0.020 +KHK plan-7 C36 0.020 +KHK plan-7 H61 0.020 +KHK plan-7 H62 0.020 +KHK plan-7 N24 0.020 +KHK plan-7 N37 0.020 +KHK plan-8 C28 0.020 +KHK plan-8 C31 0.020 +KHK plan-8 C32 0.020 +KHK plan-8 C33 0.020 +KHK plan-8 C34 0.020 +KHK plan-8 C35 0.020 +KHK plan-8 C36 0.020 +KHK plan-8 H63 0.020 +KHK plan-8 H64 0.020 +KHK plan-8 H65 0.020 +KHK plan-8 N37 0.020 +KHK plan-9 C39 0.020 +KHK plan-9 C40 0.020 +KHK plan-9 C41 0.020 +KHK plan-9 C42 0.020 +KHK plan-9 C43 0.020 +KHK plan-9 C44 0.020 +KHK plan-9 C47 0.020 +KHK plan-9 H66 0.020 +KHK plan-9 H67 0.020 +KHK plan-9 H68 0.020 +KHK plan-9 N38 0.020 +KHK plan-10 C41 0.020 +KHK plan-10 C42 0.020 +KHK plan-10 C43 0.020 +KHK plan-10 C44 0.020 +KHK plan-10 C45 0.020 +KHK plan-10 C46 0.020 +KHK plan-10 C47 0.020 +KHK plan-10 C49 0.020 +KHK plan-10 H69 0.020 +KHK plan-10 H70 0.020 +KHK plan-10 N38 0.020 +KHK plan-10 N48 0.020 +KHK plan-11 C43 0.020 +KHK plan-11 C45 0.020 +KHK plan-11 C46 0.020 +KHK plan-11 C47 0.020 +KHK plan-11 C49 0.020 +KHK plan-11 C50 0.020 +KHK plan-11 C51 0.020 +KHK plan-11 H71 0.020 +KHK plan-11 H72 0.020 +KHK plan-11 H73 0.020 +KHK plan-11 N48 0.020 +KHK plan-12 C01 0.020 +KHK plan-12 N74 0.020 +KHK plan-12 O75 0.020 +KHK plan-12 O76 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KHK ring-1 C13 YES +KHK ring-1 C11 YES +KHK ring-1 C14 YES +KHK ring-1 C12 YES +KHK ring-1 C16 YES +KHK ring-1 N15 YES +KHK ring-2 C01 YES +KHK ring-2 C02 YES +KHK ring-2 C03 YES +KHK ring-2 C04 YES +KHK ring-2 C05 YES +KHK ring-2 C06 YES +KHK ring-3 C05 YES +KHK ring-3 C06 YES +KHK ring-3 C08 YES +KHK ring-3 C09 YES +KHK ring-3 N07 YES +KHK ring-3 N10 YES +KHK ring-4 C17 YES +KHK ring-4 C11 YES +KHK ring-4 C08 YES +KHK ring-4 C09 YES +KHK ring-4 C16 YES +KHK ring-4 C18 YES +KHK ring-5 C17 YES +KHK ring-5 C22 YES +KHK ring-5 C23 YES +KHK ring-5 C18 YES +KHK ring-5 C21 YES +KHK ring-5 N20 YES +KHK ring-6 C26 YES +KHK ring-6 C25 YES +KHK ring-6 C27 YES +KHK ring-6 C28 YES +KHK ring-6 C29 YES +KHK ring-6 N24 YES +KHK ring-7 C28 YES +KHK ring-7 C29 YES +KHK ring-7 C30 YES +KHK ring-7 C31 YES +KHK ring-7 C32 YES +KHK ring-7 C36 YES +KHK ring-8 C32 YES +KHK ring-8 C33 YES +KHK ring-8 C34 YES +KHK ring-8 C35 YES +KHK ring-8 C36 YES +KHK ring-8 N37 YES +KHK ring-9 C41 YES +KHK ring-9 C39 YES +KHK ring-9 C40 YES +KHK ring-9 C42 YES +KHK ring-9 C43 YES +KHK ring-9 N38 YES +KHK ring-10 C42 YES +KHK ring-10 C43 YES +KHK ring-10 C44 YES +KHK ring-10 C45 YES +KHK ring-10 C46 YES +KHK ring-10 C47 YES +KHK ring-11 C46 YES +KHK ring-11 C47 YES +KHK ring-11 C49 YES +KHK ring-11 C50 YES +KHK ring-11 C51 YES +KHK ring-11 N48 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KHK acedrg 290 "dictionary generator" +KHK acedrg_database 12 "data source" +KHK rdkit 2019.09.1 "Chemoinformatics tool" +KHK servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KHK servalcat 0.4.62 'optimization tool' diff --git a/k/KHN.cif b/k/KHN.cif new file mode 100644 index 0000000000..4d817133da --- /dev/null +++ b/k/KHN.cif @@ -0,0 +1,784 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KHN KHN "Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)" NON-POLYMER 78 53 . + +data_comp_KHN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KHN RU RU RU RU 0.00 -0.568 -8.441 9.639 +KHN C12 C12 C CR16 0 3.674 -9.777 11.422 +KHN C17 C17 C CR66 0 1.161 -6.977 11.229 +KHN C18 C18 C CR66 0 1.763 -6.003 12.073 +KHN C22 C22 C CR16 0 -0.097 -4.575 11.616 +KHN C23 C23 C CR16 0 1.096 -4.785 12.251 +KHN C25 C25 C CR16 0 -2.835 -6.974 8.121 +KHN C26 C26 C CR16 0 -4.150 -6.501 8.029 +KHN C27 C27 C CR16 0 -5.007 -6.764 9.045 +KHN C28 C28 C CR66 0 -3.228 -7.936 10.172 +KHN C29 C29 C CR66 0 -4.571 -7.497 10.158 +KHN C30 C30 C CR16 0 -5.430 -7.804 11.258 +KHN C01 C01 C CR16 0 7.207 -6.200 15.340 +KHN C02 C02 C CR16 0 6.568 -4.972 15.540 +KHN C03 C03 C CR16 0 5.381 -4.685 14.946 +KHN C04 C04 C CR6 0 6.651 -7.149 14.535 +KHN C05 C05 C CR66 0 5.398 -6.894 13.886 +KHN C06 C06 C CR66 0 4.759 -5.640 14.099 +KHN C08 C08 C CR66 0 3.688 -7.532 12.520 +KHN C09 C09 C CR66 0 3.041 -6.279 12.728 +KHN C11 C11 C CR66 0 3.070 -8.535 11.652 +KHN C13 C13 C CR16 0 3.055 -10.680 10.602 +KHN C14 C14 C CR16 0 1.832 -10.330 10.017 +KHN C16 C16 C CR66 0 1.828 -8.267 11.015 +KHN C21 C21 C CR16 0 -0.615 -5.592 10.803 +KHN C31 C31 C CR16 0 -4.988 -8.505 12.309 +KHN C32 C32 C CR66 0 -3.640 -8.973 12.373 +KHN C33 C33 C CR16 0 -3.150 -9.709 13.462 +KHN C34 C34 C CR16 0 -1.862 -10.130 13.471 +KHN C35 C35 C CR16 0 -1.045 -9.813 12.378 +KHN C36 C36 C CR66 0 -2.749 -8.696 11.312 +KHN C39 C39 C CR16 0 0.869 -6.681 7.533 +KHN C40 C40 C CR16 0 1.322 -6.444 6.229 +KHN C41 C41 C CR16 0 1.123 -7.400 5.289 +KHN C42 C42 C CR66 0 0.475 -8.595 5.631 +KHN C43 C43 C CR66 0 0.049 -8.754 6.969 +KHN C44 C44 C CR16 0 0.238 -9.637 4.683 +KHN C45 C45 C CR16 0 -0.383 -10.769 5.036 +KHN C46 C46 C CR66 0 -0.834 -10.980 6.375 +KHN C47 C47 C CR66 0 -0.624 -9.981 7.352 +KHN C49 C49 C CR16 0 -1.487 -12.156 6.772 +KHN C50 C50 C CR16 0 -1.893 -12.304 8.056 +KHN C51 C51 C CR16 0 -1.647 -11.265 8.962 +KHN N07 N07 N NRD6 0 4.849 -7.815 13.100 +KHN N10 N10 N NRD6 0 3.575 -5.346 13.510 +KHN N15 N15 N NRD6 0 1.223 -9.169 10.204 +KHN N20 N20 N NRD6 0 -0.021 -6.760 10.604 +KHN N24 N24 N NRD6 0 -2.370 -7.669 9.149 +KHN N37 N37 N NRD6 0 -1.455 -9.120 11.326 +KHN N38 N38 N NRD6 0 0.252 -7.791 7.910 +KHN N48 N48 N NRD6 0 -1.035 -10.134 8.641 +KHN N66 N66 N NH0 1 7.335 -8.432 14.336 +KHN O67 O67 O O 0 8.252 -8.476 13.529 +KHN O68 O68 O OC -1 6.954 -9.394 14.986 +KHN H54 H54 H H 0 4.497 -9.995 11.825 +KHN H79 H79 H H 0 -0.564 -3.765 11.720 +KHN H57 H57 H H 0 1.459 -4.112 12.802 +KHN H58 H58 H H 0 -2.245 -6.787 7.412 +KHN H59 H59 H H 0 -4.431 -6.011 7.276 +KHN H60 H60 H H 0 -5.896 -6.457 9.005 +KHN H61 H61 H H 0 -6.323 -7.506 11.239 +KHN H69 H69 H H 0 8.031 -6.368 15.767 +KHN H52 H52 H H 0 6.968 -4.334 16.097 +KHN H53 H53 H H 0 4.965 -3.851 15.094 +KHN H55 H55 H H 0 3.442 -11.521 10.433 +KHN H56 H56 H H 0 1.416 -10.959 9.454 +KHN H78 H78 H H 0 -1.436 -5.437 10.371 +KHN H62 H62 H H 0 -5.574 -8.694 13.021 +KHN H63 H63 H H 0 -3.719 -9.910 14.184 +KHN H64 H64 H H 0 -1.522 -10.625 14.196 +KHN H65 H65 H H 0 -0.151 -10.108 12.392 +KHN H70 H70 H H 0 1.011 -6.013 8.180 +KHN H71 H71 H H 0 1.756 -5.637 6.012 +KHN H72 H72 H H 0 1.419 -7.263 4.406 +KHN H73 H73 H H 0 0.526 -9.522 3.793 +KHN H74 H74 H H 0 -0.527 -11.441 4.391 +KHN H75 H75 H H 0 -1.641 -12.840 6.145 +KHN H76 H76 H H 0 -2.333 -13.088 8.335 +KHN H77 H77 H H 0 -1.932 -11.375 9.852 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KHN C12 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KHN C17 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KHN C18 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KHN C22 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C23 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KHN C25 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C26 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHN C28 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHN C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHN C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHN C01 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +KHN C02 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +KHN C03 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +KHN C04 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NOO){1|H<1>,1|N<2>,2|C<3>} +KHN C05 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]N){2|H<1>,3|C<3>} +KHN C06 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>} +KHN C08 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KHN C09 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KHN C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KHN C13 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C14 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KHN C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHN C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHN C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHN C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C35 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHN C39 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN C40 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHN C42 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHN C43 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHN C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHN C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +KHN C46 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +KHN C47 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +KHN C49 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +KHN C50 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KHN C51 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KHN N07 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|N<2>,1|N<3>,5|C<3>} +KHN N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KHN N15 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N20 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N24 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N37 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N38 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N48 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KHN N66 N(C[6a]C[6a,6a]C[6a])(O)2 +KHN O67 O(NC[6a]O) +KHN O68 O(NC[6a]O) +KHN H54 H(C[6a]C[6a,6a]C[6a]) +KHN H79 H(C[6a]C[6a]2) +KHN H57 H(C[6a]C[6a,6a]C[6a]) +KHN H58 H(C[6a]C[6a]N[6a]) +KHN H59 H(C[6a]C[6a]2) +KHN H60 H(C[6a]C[6a,6a]C[6a]) +KHN H61 H(C[6a]C[6a,6a]C[6a]) +KHN H69 H(C[6a]C[6a]2) +KHN H52 H(C[6a]C[6a]2) +KHN H53 H(C[6a]C[6a,6a]C[6a]) +KHN H55 H(C[6a]C[6a]2) +KHN H56 H(C[6a]C[6a]N[6a]) +KHN H78 H(C[6a]C[6a]N[6a]) +KHN H62 H(C[6a]C[6a,6a]C[6a]) +KHN H63 H(C[6a]C[6a,6a]C[6a]) +KHN H64 H(C[6a]C[6a]2) +KHN H65 H(C[6a]C[6a]N[6a]) +KHN H70 H(C[6a]C[6a]N[6a]) +KHN H71 H(C[6a]C[6a]2) +KHN H72 H(C[6a]C[6a,6a]C[6a]) +KHN H73 H(C[6a]C[6a,6a]C[6a]) +KHN H74 H(C[6a]C[6a,6a]C[6a]) +KHN H75 H(C[6a]C[6a,6a]C[6a]) +KHN H76 H(C[6a]C[6a]2) +KHN H77 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KHN N38 RU SING n 2.07 0.06 2.07 0.06 +KHN N48 RU SING n 2.07 0.06 2.07 0.06 +KHN N24 RU SING n 2.07 0.06 2.07 0.06 +KHN RU N15 SING n 2.07 0.06 2.07 0.06 +KHN RU N20 SING n 2.07 0.06 2.07 0.06 +KHN RU N37 SING n 2.07 0.06 2.07 0.06 +KHN C44 C45 DOUBLE y 1.341 0.0158 1.341 0.0158 +KHN C42 C44 SINGLE y 1.430 0.0157 1.430 0.0157 +KHN C45 C46 SINGLE y 1.430 0.0157 1.430 0.0157 +KHN C41 C42 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHN C40 C41 SINGLE y 1.357 0.0130 1.357 0.0130 +KHN C42 C43 SINGLE y 1.411 0.0106 1.411 0.0106 +KHN C39 C40 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHN C46 C49 SINGLE y 1.402 0.0145 1.402 0.0145 +KHN C46 C47 DOUBLE y 1.411 0.0106 1.411 0.0106 +KHN C49 C50 DOUBLE y 1.357 0.0130 1.357 0.0130 +KHN C43 C47 SINGLE y 1.445 0.0118 1.445 0.0118 +KHN C43 N38 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHN C47 N48 SINGLE y 1.358 0.0123 1.358 0.0123 +KHN C39 N38 SINGLE y 1.325 0.0104 1.325 0.0104 +KHN C25 C26 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHN C26 C27 SINGLE y 1.357 0.0130 1.357 0.0130 +KHN C25 N24 SINGLE y 1.325 0.0104 1.325 0.0104 +KHN C50 C51 SINGLE y 1.402 0.0103 1.402 0.0103 +KHN C51 N48 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHN C27 C29 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHN C28 N24 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHN C14 N15 DOUBLE y 1.325 0.0104 1.325 0.0104 +KHN C13 C14 SINGLE y 1.402 0.0103 1.402 0.0103 +KHN C28 C29 SINGLE y 1.411 0.0106 1.411 0.0106 +KHN C29 C30 SINGLE y 1.430 0.0157 1.430 0.0157 +KHN C16 N15 SINGLE y 1.352 0.0100 1.352 0.0100 +KHN C28 C36 SINGLE y 1.445 0.0118 1.445 0.0118 +KHN C12 C13 DOUBLE y 1.369 0.0100 1.369 0.0100 +KHN C21 N20 SINGLE y 1.325 0.0104 1.325 0.0104 +KHN C17 N20 DOUBLE y 1.352 0.0100 1.352 0.0100 +KHN C22 C21 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHN C17 C16 SINGLE y 1.452 0.0200 1.452 0.0200 +KHN C11 C16 DOUBLE y 1.416 0.0200 1.416 0.0200 +KHN C30 C31 DOUBLE y 1.341 0.0158 1.341 0.0158 +KHN C17 C18 SINGLE y 1.416 0.0200 1.416 0.0200 +KHN C36 N37 DOUBLE y 1.358 0.0123 1.358 0.0123 +KHN C32 C36 SINGLE y 1.411 0.0106 1.411 0.0106 +KHN C35 N37 SINGLE y 1.325 0.0104 1.325 0.0104 +KHN C12 C11 SINGLE y 1.398 0.0100 1.398 0.0100 +KHN C22 C23 SINGLE y 1.369 0.0100 1.369 0.0100 +KHN C08 C11 SINGLE y 1.460 0.0100 1.460 0.0100 +KHN C18 C23 DOUBLE y 1.398 0.0100 1.398 0.0100 +KHN C18 C09 SINGLE y 1.460 0.0100 1.460 0.0100 +KHN C31 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +KHN C34 C35 DOUBLE y 1.402 0.0103 1.402 0.0103 +KHN C32 C33 DOUBLE y 1.402 0.0145 1.402 0.0145 +KHN C08 C09 DOUBLE y 1.425 0.0100 1.425 0.0100 +KHN C08 N07 SINGLE y 1.328 0.0100 1.328 0.0100 +KHN C09 N10 SINGLE y 1.329 0.0100 1.329 0.0100 +KHN C05 N07 DOUBLE y 1.332 0.0200 1.332 0.0200 +KHN N66 O68 SINGLE n 1.222 0.0114 1.222 0.0114 +KHN C33 C34 SINGLE y 1.357 0.0130 1.357 0.0130 +KHN C06 N10 DOUBLE y 1.355 0.0100 1.355 0.0100 +KHN C05 C06 SINGLE y 1.427 0.0118 1.427 0.0118 +KHN C04 C05 SINGLE y 1.434 0.0130 1.434 0.0130 +KHN C03 C06 SINGLE y 1.422 0.0100 1.422 0.0100 +KHN C04 N66 SINGLE n 1.467 0.0100 1.467 0.0100 +KHN N66 O67 DOUBLE n 1.222 0.0114 1.222 0.0114 +KHN C01 C04 DOUBLE y 1.361 0.0100 1.361 0.0100 +KHN C02 C03 DOUBLE y 1.358 0.0100 1.358 0.0100 +KHN C01 C02 SINGLE y 1.397 0.0100 1.397 0.0100 +KHN C12 H54 SINGLE n 1.085 0.0150 0.943 0.0165 +KHN C22 H79 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C23 H57 SINGLE n 1.085 0.0150 0.943 0.0165 +KHN C25 H58 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C26 H59 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C27 H60 SINGLE n 1.085 0.0150 0.941 0.0175 +KHN C30 H61 SINGLE n 1.085 0.0150 0.942 0.0181 +KHN C01 H69 SINGLE n 1.085 0.0150 0.943 0.0168 +KHN C02 H52 SINGLE n 1.085 0.0150 0.937 0.0100 +KHN C03 H53 SINGLE n 1.085 0.0150 0.944 0.0200 +KHN C13 H55 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C14 H56 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C21 H78 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C31 H62 SINGLE n 1.085 0.0150 0.942 0.0181 +KHN C33 H63 SINGLE n 1.085 0.0150 0.941 0.0175 +KHN C34 H64 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C35 H65 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C39 H70 SINGLE n 1.085 0.0150 0.942 0.0200 +KHN C40 H71 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C41 H72 SINGLE n 1.085 0.0150 0.941 0.0175 +KHN C44 H73 SINGLE n 1.085 0.0150 0.942 0.0181 +KHN C45 H74 SINGLE n 1.085 0.0150 0.942 0.0181 +KHN C49 H75 SINGLE n 1.085 0.0150 0.941 0.0175 +KHN C50 H76 SINGLE n 1.085 0.0150 0.941 0.0183 +KHN C51 H77 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KHN C13 C12 C11 119.240 1.50 +KHN C13 C12 H54 120.391 1.50 +KHN C11 C12 H54 120.369 1.50 +KHN N20 C17 C16 117.460 1.50 +KHN N20 C17 C18 122.586 1.50 +KHN C16 C17 C18 119.954 1.50 +KHN C17 C18 C23 118.239 1.50 +KHN C17 C18 C09 120.424 1.50 +KHN C23 C18 C09 121.337 1.50 +KHN C21 C22 C23 118.678 1.50 +KHN C21 C22 H79 120.472 1.50 +KHN C23 C22 H79 120.850 1.50 +KHN C22 C23 C18 119.240 1.50 +KHN C22 C23 H57 120.391 1.50 +KHN C18 C23 H57 120.369 1.50 +KHN C26 C25 N24 124.025 1.50 +KHN C26 C25 H58 118.192 1.50 +KHN N24 C25 H58 117.783 1.50 +KHN C25 C26 C27 118.847 1.50 +KHN C25 C26 H59 120.469 1.50 +KHN C27 C26 H59 120.684 1.50 +KHN C26 C27 C29 119.906 1.50 +KHN C26 C27 H60 120.215 1.50 +KHN C29 C27 H60 119.879 1.50 +KHN N24 C28 C29 122.294 1.50 +KHN N24 C28 C36 118.538 1.50 +KHN C29 C28 C36 119.168 1.50 +KHN C27 C29 C28 117.382 1.50 +KHN C27 C29 C30 122.953 1.50 +KHN C28 C29 C30 119.665 1.50 +KHN C29 C30 C31 121.167 1.50 +KHN C29 C30 H61 119.198 1.50 +KHN C31 C30 H61 119.635 1.50 +KHN C04 C01 C02 119.866 1.50 +KHN C04 C01 H69 120.362 1.50 +KHN C02 C01 H69 119.772 1.50 +KHN C03 C02 C01 121.211 1.50 +KHN C03 C02 H52 119.489 1.50 +KHN C01 C02 H52 119.300 1.50 +KHN C06 C03 C02 120.578 1.50 +KHN C06 C03 H53 119.433 1.53 +KHN C02 C03 H53 119.989 1.50 +KHN C05 C04 N66 120.559 3.00 +KHN C05 C04 C01 119.370 1.54 +KHN N66 C04 C01 120.072 1.50 +KHN N07 C05 C06 120.962 1.50 +KHN N07 C05 C04 119.866 2.62 +KHN C06 C05 C04 119.172 1.50 +KHN N10 C06 C05 120.962 1.50 +KHN N10 C06 C03 119.234 1.50 +KHN C05 C06 C03 119.803 1.50 +KHN C11 C08 C09 119.623 1.50 +KHN C11 C08 N07 118.670 1.50 +KHN C09 C08 N07 121.707 1.50 +KHN C18 C09 C08 119.623 1.50 +KHN C18 C09 N10 118.670 1.50 +KHN C08 C09 N10 121.707 1.50 +KHN C16 C11 C12 118.239 1.50 +KHN C16 C11 C08 120.424 1.50 +KHN C12 C11 C08 121.337 1.50 +KHN C14 C13 C12 118.678 1.50 +KHN C14 C13 H55 120.472 1.50 +KHN C12 C13 H55 120.850 1.50 +KHN N15 C14 C13 124.071 1.50 +KHN N15 C14 H56 117.760 1.50 +KHN C13 C14 H56 118.169 1.50 +KHN N15 C16 C17 117.460 1.50 +KHN N15 C16 C11 122.586 1.50 +KHN C17 C16 C11 119.954 1.50 +KHN N20 C21 C22 124.071 1.50 +KHN N20 C21 H78 117.760 1.50 +KHN C22 C21 H78 118.169 1.50 +KHN C30 C31 C32 121.167 1.50 +KHN C30 C31 H62 119.635 1.50 +KHN C32 C31 H62 119.198 1.50 +KHN C36 C32 C31 119.660 1.50 +KHN C36 C32 C33 117.387 1.50 +KHN C31 C32 C33 122.953 1.50 +KHN C32 C33 C34 119.906 1.50 +KHN C32 C33 H63 119.879 1.50 +KHN C34 C33 H63 120.215 1.50 +KHN C35 C34 C33 118.847 1.50 +KHN C35 C34 H64 120.469 1.50 +KHN C33 C34 H64 120.684 1.50 +KHN N37 C35 C34 124.025 1.50 +KHN N37 C35 H65 117.783 1.50 +KHN C34 C35 H65 118.192 1.50 +KHN C28 C36 N37 118.538 1.50 +KHN C28 C36 C32 119.168 1.50 +KHN N37 C36 C32 122.294 1.50 +KHN C40 C39 N38 124.025 1.50 +KHN C40 C39 H70 118.192 1.50 +KHN N38 C39 H70 117.783 1.50 +KHN C41 C40 C39 118.847 1.50 +KHN C41 C40 H71 120.684 1.50 +KHN C39 C40 H71 120.469 1.50 +KHN C42 C41 C40 119.906 1.50 +KHN C42 C41 H72 119.879 1.50 +KHN C40 C41 H72 120.215 1.50 +KHN C44 C42 C41 122.948 1.50 +KHN C44 C42 C43 119.665 1.50 +KHN C41 C42 C43 117.387 1.50 +KHN C42 C43 C47 119.168 1.50 +KHN C42 C43 N38 122.294 1.50 +KHN C47 C43 N38 118.538 1.50 +KHN C45 C44 C42 121.167 1.50 +KHN C45 C44 H73 119.635 1.50 +KHN C42 C44 H73 119.198 1.50 +KHN C44 C45 C46 121.167 1.50 +KHN C44 C45 H74 119.635 1.50 +KHN C46 C45 H74 119.198 1.50 +KHN C45 C46 C49 122.948 1.50 +KHN C45 C46 C47 119.665 1.50 +KHN C49 C46 C47 117.387 1.50 +KHN C46 C47 C43 119.168 1.50 +KHN C46 C47 N48 122.294 1.50 +KHN C43 C47 N48 118.538 1.50 +KHN C46 C49 C50 119.906 1.50 +KHN C46 C49 H75 119.879 1.50 +KHN C50 C49 H75 120.215 1.50 +KHN C49 C50 C51 118.847 1.50 +KHN C49 C50 H76 120.684 1.50 +KHN C51 C50 H76 120.469 1.50 +KHN C50 C51 N48 124.025 1.50 +KHN C50 C51 H77 118.192 1.50 +KHN N48 C51 H77 117.783 1.50 +KHN C08 N07 C05 117.968 1.50 +KHN C09 N10 C06 116.692 1.50 +KHN C14 N15 C16 117.185 1.50 +KHN C21 N20 C17 117.185 1.50 +KHN C25 N24 C28 117.541 1.50 +KHN C36 N37 C35 117.541 1.50 +KHN C43 N38 C39 117.541 1.50 +KHN C47 N48 C51 117.541 1.50 +KHN O68 N66 C04 118.081 1.50 +KHN O68 N66 O67 123.837 1.50 +KHN C04 N66 O67 118.081 1.50 +KHN N15 RU N37 90.003 2.689 +KHN N15 RU N20 90.003 2.689 +KHN N15 RU N38 90.003 2.689 +KHN N15 RU N48 90.003 2.689 +KHN N15 RU N24 180.0 3.121 +KHN N37 RU N20 90.003 2.689 +KHN N37 RU N38 180.0 3.121 +KHN N37 RU N48 90.003 2.689 +KHN N37 RU N24 90.003 2.689 +KHN N20 RU N38 90.003 2.689 +KHN N20 RU N48 180.0 3.121 +KHN N20 RU N24 90.003 2.689 +KHN N38 RU N48 90.003 2.689 +KHN N38 RU N24 90.003 2.689 +KHN N48 RU N24 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KHN const_189 C16 C11 C12 C13 0.000 0.0 1 +KHN const_192 C08 C11 C12 H54 0.000 0.0 1 +KHN const_49 C11 C12 C13 C14 0.000 0.0 1 +KHN const_52 H54 C12 C13 H55 0.000 0.0 1 +KHN const_99 C29 C30 C31 C32 0.000 0.0 1 +KHN const_102 H61 C30 C31 H62 0.000 0.0 1 +KHN const_201 C04 C01 C02 C03 0.000 0.0 1 +KHN const_204 H69 C01 C02 H52 0.000 0.0 1 +KHN const_sp2_sp2_1 C02 C01 C04 C05 0.000 0.0 1 +KHN const_sp2_sp2_4 H69 C01 C04 N66 0.000 0.0 1 +KHN const_17 C01 C02 C03 C06 0.000 0.0 1 +KHN const_20 H52 C02 C03 H53 0.000 0.0 1 +KHN const_13 C02 C03 C06 C05 0.000 0.0 1 +KHN const_16 H53 C03 C06 N10 0.000 0.0 1 +KHN const_sp2_sp2_5 C01 C04 C05 C06 0.000 0.0 1 +KHN const_sp2_sp2_8 N66 C04 C05 N07 0.000 0.0 1 +KHN sp2_sp2_197 C05 C04 N66 O68 180.000 5.0 2 +KHN sp2_sp2_200 C01 C04 N66 O67 180.000 5.0 2 +KHN const_sp2_sp2_9 N07 C05 C06 N10 0.000 0.0 1 +KHN const_12 C04 C05 C06 C03 0.000 0.0 1 +KHN const_21 C06 C05 N07 C08 0.000 0.0 1 +KHN const_31 C05 C06 N10 C09 0.000 0.0 1 +KHN const_25 C11 C08 C09 C18 0.000 0.0 1 +KHN const_28 N07 C08 C09 N10 0.000 0.0 1 +KHN const_41 C09 C08 C11 C16 0.000 0.0 1 +KHN const_44 N07 C08 C11 C12 0.000 0.0 1 +KHN const_23 C09 C08 N07 C05 0.000 0.0 1 +KHN const_29 C08 C09 N10 C06 0.000 0.0 1 +KHN const_37 C12 C11 C16 N15 0.000 0.0 1 +KHN const_40 C08 C11 C16 C17 0.000 0.0 1 +KHN const_185 N20 C17 C18 C23 0.000 0.0 1 +KHN const_188 C16 C17 C18 C09 0.000 0.0 1 +KHN const_33 C11 C16 C17 C18 0.000 0.0 1 +KHN const_36 N15 C16 C17 N20 0.000 0.0 1 +KHN const_61 C18 C17 N20 C21 0.000 0.0 1 +KHN const_53 C12 C13 C14 N15 0.000 0.0 1 +KHN const_56 H55 C13 C14 H56 0.000 0.0 1 +KHN const_57 C13 C14 N15 C16 0.000 0.0 1 +KHN const_59 C11 C16 N15 C14 0.000 0.0 1 +KHN const_63 C22 C21 N20 C17 0.000 0.0 1 +KHN const_103 C30 C31 C32 C36 0.000 0.0 1 +KHN const_106 H62 C31 C32 C33 0.000 0.0 1 +KHN const_193 C36 C32 C33 C34 0.000 0.0 1 +KHN const_196 C31 C32 C33 H63 0.000 0.0 1 +KHN const_107 C31 C32 C36 C28 0.000 0.0 1 +KHN const_110 C33 C32 C36 N37 0.000 0.0 1 +KHN const_119 C32 C33 C34 C35 0.000 0.0 1 +KHN const_122 H63 C33 C34 H64 0.000 0.0 1 +KHN const_115 C33 C34 C35 N37 0.000 0.0 1 +KHN const_118 H64 C34 C35 H65 0.000 0.0 1 +KHN const_113 C34 C35 N37 C36 0.000 0.0 1 +KHN const_111 C32 C36 N37 C35 0.000 0.0 1 +KHN const_45 C08 C09 C18 C17 0.000 0.0 1 +KHN const_48 N10 C09 C18 C23 0.000 0.0 1 +KHN const_73 C17 C18 C23 C22 0.000 0.0 1 +KHN const_76 C09 C18 C23 H57 0.000 0.0 1 +KHN const_123 N38 C39 C40 C41 0.000 0.0 1 +KHN const_126 H70 C39 C40 H71 0.000 0.0 1 +KHN const_177 C40 C39 N38 C43 0.000 0.0 1 +KHN const_127 C39 C40 C41 C42 0.000 0.0 1 +KHN const_130 H71 C40 C41 H72 0.000 0.0 1 +KHN const_131 C40 C41 C42 C43 0.000 0.0 1 +KHN const_134 H72 C41 C42 C44 0.000 0.0 1 +KHN const_135 C44 C42 C43 C47 0.000 0.0 1 +KHN const_138 C41 C42 C43 N38 0.000 0.0 1 +KHN const_141 C43 C42 C44 C45 0.000 0.0 1 +KHN const_144 C41 C42 C44 H73 0.000 0.0 1 +KHN const_157 C42 C43 C47 C46 0.000 0.0 1 +KHN const_160 N38 C43 C47 N48 0.000 0.0 1 +KHN const_139 C42 C43 N38 C39 0.000 0.0 1 +KHN const_145 C42 C44 C45 C46 0.000 0.0 1 +KHN const_148 H73 C44 C45 H74 0.000 0.0 1 +KHN const_149 C44 C45 C46 C47 0.000 0.0 1 +KHN const_152 H74 C45 C46 C49 0.000 0.0 1 +KHN const_153 C45 C46 C47 C43 0.000 0.0 1 +KHN const_156 C49 C46 C47 N48 0.000 0.0 1 +KHN const_161 C47 C46 C49 C50 0.000 0.0 1 +KHN const_164 C45 C46 C49 H75 0.000 0.0 1 +KHN const_175 C46 C47 N48 C51 0.000 0.0 1 +KHN const_165 C46 C49 C50 C51 0.000 0.0 1 +KHN const_168 H75 C49 C50 H76 0.000 0.0 1 +KHN const_65 N20 C21 C22 C23 0.000 0.0 1 +KHN const_68 H78 C21 C22 H79 0.000 0.0 1 +KHN const_69 C21 C22 C23 C18 0.000 0.0 1 +KHN const_72 H79 C22 C23 H57 0.000 0.0 1 +KHN const_169 C49 C50 C51 N48 0.000 0.0 1 +KHN const_172 H76 C50 C51 H77 0.000 0.0 1 +KHN const_173 C50 C51 N48 C47 0.000 0.0 1 +KHN const_179 C26 C25 N24 C28 0.000 0.0 1 +KHN const_77 N24 C25 C26 C27 0.000 0.0 1 +KHN const_80 H58 C25 C26 H59 0.000 0.0 1 +KHN const_81 C25 C26 C27 C29 0.000 0.0 1 +KHN const_84 H59 C26 C27 H60 0.000 0.0 1 +KHN const_85 C26 C27 C29 C28 0.000 0.0 1 +KHN const_88 H60 C27 C29 C30 0.000 0.0 1 +KHN const_181 C29 C28 C36 C32 0.000 0.0 1 +KHN const_184 N24 C28 C36 N37 0.000 0.0 1 +KHN const_93 C29 C28 N24 C25 0.000 0.0 1 +KHN const_89 N24 C28 C29 C27 0.000 0.0 1 +KHN const_92 C36 C28 C29 C30 0.000 0.0 1 +KHN const_95 C28 C29 C30 C31 0.000 0.0 1 +KHN const_98 C27 C29 C30 H61 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KHN plan-1 C08 0.020 +KHN plan-1 C11 0.020 +KHN plan-1 C12 0.020 +KHN plan-1 C13 0.020 +KHN plan-1 C14 0.020 +KHN plan-1 C16 0.020 +KHN plan-1 C17 0.020 +KHN plan-1 H54 0.020 +KHN plan-1 H55 0.020 +KHN plan-1 H56 0.020 +KHN plan-1 N15 0.020 +KHN plan-2 C27 0.020 +KHN plan-2 C28 0.020 +KHN plan-2 C29 0.020 +KHN plan-2 C30 0.020 +KHN plan-2 C31 0.020 +KHN plan-2 C32 0.020 +KHN plan-2 C33 0.020 +KHN plan-2 C36 0.020 +KHN plan-2 H61 0.020 +KHN plan-2 H62 0.020 +KHN plan-2 N24 0.020 +KHN plan-2 N37 0.020 +KHN plan-3 C01 0.020 +KHN plan-3 C02 0.020 +KHN plan-3 C03 0.020 +KHN plan-3 C04 0.020 +KHN plan-3 C05 0.020 +KHN plan-3 C06 0.020 +KHN plan-3 H52 0.020 +KHN plan-3 H53 0.020 +KHN plan-3 H69 0.020 +KHN plan-3 N07 0.020 +KHN plan-3 N10 0.020 +KHN plan-3 N66 0.020 +KHN plan-4 C03 0.020 +KHN plan-4 C04 0.020 +KHN plan-4 C05 0.020 +KHN plan-4 C06 0.020 +KHN plan-4 C08 0.020 +KHN plan-4 C09 0.020 +KHN plan-4 C11 0.020 +KHN plan-4 C18 0.020 +KHN plan-4 N07 0.020 +KHN plan-4 N10 0.020 +KHN plan-5 C08 0.020 +KHN plan-5 C09 0.020 +KHN plan-5 C11 0.020 +KHN plan-5 C12 0.020 +KHN plan-5 C16 0.020 +KHN plan-5 C17 0.020 +KHN plan-5 C18 0.020 +KHN plan-5 C23 0.020 +KHN plan-5 N07 0.020 +KHN plan-5 N10 0.020 +KHN plan-5 N15 0.020 +KHN plan-5 N20 0.020 +KHN plan-6 C09 0.020 +KHN plan-6 C16 0.020 +KHN plan-6 C17 0.020 +KHN plan-6 C18 0.020 +KHN plan-6 C21 0.020 +KHN plan-6 C22 0.020 +KHN plan-6 C23 0.020 +KHN plan-6 H57 0.020 +KHN plan-6 H78 0.020 +KHN plan-6 H79 0.020 +KHN plan-6 N20 0.020 +KHN plan-7 C28 0.020 +KHN plan-7 C31 0.020 +KHN plan-7 C32 0.020 +KHN plan-7 C33 0.020 +KHN plan-7 C34 0.020 +KHN plan-7 C35 0.020 +KHN plan-7 C36 0.020 +KHN plan-7 H63 0.020 +KHN plan-7 H64 0.020 +KHN plan-7 H65 0.020 +KHN plan-7 N37 0.020 +KHN plan-8 C39 0.020 +KHN plan-8 C40 0.020 +KHN plan-8 C41 0.020 +KHN plan-8 C42 0.020 +KHN plan-8 C43 0.020 +KHN plan-8 C44 0.020 +KHN plan-8 C47 0.020 +KHN plan-8 H70 0.020 +KHN plan-8 H71 0.020 +KHN plan-8 H72 0.020 +KHN plan-8 N38 0.020 +KHN plan-9 C41 0.020 +KHN plan-9 C42 0.020 +KHN plan-9 C43 0.020 +KHN plan-9 C44 0.020 +KHN plan-9 C45 0.020 +KHN plan-9 C46 0.020 +KHN plan-9 C47 0.020 +KHN plan-9 C49 0.020 +KHN plan-9 H73 0.020 +KHN plan-9 H74 0.020 +KHN plan-9 N38 0.020 +KHN plan-9 N48 0.020 +KHN plan-10 C43 0.020 +KHN plan-10 C45 0.020 +KHN plan-10 C46 0.020 +KHN plan-10 C47 0.020 +KHN plan-10 C49 0.020 +KHN plan-10 C50 0.020 +KHN plan-10 C51 0.020 +KHN plan-10 H75 0.020 +KHN plan-10 H76 0.020 +KHN plan-10 H77 0.020 +KHN plan-10 N48 0.020 +KHN plan-11 C25 0.020 +KHN plan-11 C26 0.020 +KHN plan-11 C27 0.020 +KHN plan-11 C28 0.020 +KHN plan-11 C29 0.020 +KHN plan-11 C30 0.020 +KHN plan-11 C36 0.020 +KHN plan-11 H58 0.020 +KHN plan-11 H59 0.020 +KHN plan-11 H60 0.020 +KHN plan-11 N24 0.020 +KHN plan-12 C04 0.020 +KHN plan-12 N66 0.020 +KHN plan-12 O67 0.020 +KHN plan-12 O68 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KHN ring-1 C12 YES +KHN ring-1 C11 YES +KHN ring-1 C13 YES +KHN ring-1 C14 YES +KHN ring-1 C16 YES +KHN ring-1 N15 YES +KHN ring-2 C28 YES +KHN ring-2 C29 YES +KHN ring-2 C30 YES +KHN ring-2 C31 YES +KHN ring-2 C32 YES +KHN ring-2 C36 YES +KHN ring-3 C01 YES +KHN ring-3 C02 YES +KHN ring-3 C03 YES +KHN ring-3 C04 YES +KHN ring-3 C05 YES +KHN ring-3 C06 YES +KHN ring-4 C05 YES +KHN ring-4 C06 YES +KHN ring-4 C08 YES +KHN ring-4 C09 YES +KHN ring-4 N07 YES +KHN ring-4 N10 YES +KHN ring-5 C17 YES +KHN ring-5 C18 YES +KHN ring-5 C08 YES +KHN ring-5 C09 YES +KHN ring-5 C11 YES +KHN ring-5 C16 YES +KHN ring-6 C17 YES +KHN ring-6 C18 YES +KHN ring-6 C22 YES +KHN ring-6 C23 YES +KHN ring-6 C21 YES +KHN ring-6 N20 YES +KHN ring-7 C32 YES +KHN ring-7 C33 YES +KHN ring-7 C34 YES +KHN ring-7 C35 YES +KHN ring-7 C36 YES +KHN ring-7 N37 YES +KHN ring-8 C39 YES +KHN ring-8 C40 YES +KHN ring-8 C41 YES +KHN ring-8 C42 YES +KHN ring-8 C43 YES +KHN ring-8 N38 YES +KHN ring-9 C42 YES +KHN ring-9 C43 YES +KHN ring-9 C44 YES +KHN ring-9 C45 YES +KHN ring-9 C46 YES +KHN ring-9 C47 YES +KHN ring-10 C46 YES +KHN ring-10 C47 YES +KHN ring-10 C49 YES +KHN ring-10 C50 YES +KHN ring-10 C51 YES +KHN ring-10 N48 YES +KHN ring-11 C25 YES +KHN ring-11 C26 YES +KHN ring-11 C27 YES +KHN ring-11 C28 YES +KHN ring-11 C29 YES +KHN ring-11 N24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KHN acedrg 290 "dictionary generator" +KHN acedrg_database 12 "data source" +KHN rdkit 2019.09.1 "Chemoinformatics tool" +KHN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KHN servalcat 0.4.62 'optimization tool' diff --git a/k/KK5.cif b/k/KK5.cif new file mode 100644 index 0000000000..c56614bbb2 --- /dev/null +++ b/k/KK5.cif @@ -0,0 +1,428 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KK5 KK5 "Zn-substituted alpha-Keggin" NON-POLYMER 40 40 . + +data_comp_KK5 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KK5 W12 W12 W W 11.00 31.890 57.556 26.426 +KK5 W13 W13 W W 11.00 30.140 57.000 29.041 +KK5 W14 W14 W W 11.00 30.123 59.209 25.603 +KK5 W15 W15 W W 11.00 28.382 58.651 28.193 +KK5 W16 W16 W W 11.00 29.404 58.968 30.514 +KK5 W17 W17 W W 11.00 32.387 59.986 30.808 +KK5 W18 W18 W W 11.00 33.801 60.441 28.704 +KK5 W19 W19 W W 11.00 32.557 59.966 25.833 +KK5 W20 W20 W W 10.00 29.150 61.623 27.410 +KK5 W21 W21 W W 10.00 30.159 61.957 29.728 +KK5 W22 W22 W W 10.00 31.567 62.407 27.624 +KK5 ZN1 ZN1 ZN ZN 8.00 33.757 57.145 29.545 +KK5 O40 O40 O O -2 32.359 56.048 25.696 +KK5 O41 O41 O O -2 30.853 56.654 27.492 +KK5 O42 O42 O O -2 29.960 55.286 29.281 +KK5 O43 O43 O O -2 30.674 57.613 25.180 +KK5 O44 O44 O O -2 28.530 56.926 28.379 +KK5 O45 O45 O O -2 29.535 57.236 30.660 +KK5 O46 O46 O O -2 33.066 58.352 25.414 +KK5 O47 O47 O O -2 31.324 59.977 24.600 +KK5 O48 O48 O O -2 29.114 59.125 24.189 +KK5 O49 O49 O O -2 28.795 58.536 26.505 +KK5 O50 O50 O O -2 26.729 58.356 27.736 +KK5 O51 O51 O O -2 27.806 58.858 29.825 +KK5 O52 O52 O O -2 28.652 58.953 32.083 +KK5 O53 O53 O O -2 30.939 59.161 31.311 +KK5 O54 O54 O O -2 32.719 60.327 32.482 +KK5 O55 O55 O O -2 33.885 60.786 30.412 +KK5 O56 O56 O O -2 35.371 61.173 28.540 +KK5 O57 O57 O O -2 33.842 60.082 27.002 +KK5 O58 O58 O O -2 33.670 60.536 24.623 +KK5 O59 O59 O OP -1 31.365 59.178 26.831 +KK5 O60 O60 O OP -1 29.983 58.738 28.887 +KK5 O61 O61 O OP -1 32.356 59.563 29.119 +KK5 O62 O62 O O 0 30.583 61.113 28.260 +KK5 O63 O63 O O -2 29.391 60.753 25.923 +KK5 O64 O64 O O -2 28.079 60.332 27.869 +KK5 O65 O65 O O -2 29.272 60.704 30.548 +KK5 O66 O66 O O -2 31.480 61.468 30.748 +KK5 O67 O67 O O -2 33.101 61.988 28.328 +KK5 O68 O68 O O -2 32.197 61.630 26.198 +KK5 O69 O69 O O -2 30.127 62.926 26.790 +KK5 O70 O70 O O -2 27.786 62.403 26.662 +KK5 O71 O71 O O -2 28.741 62.490 28.865 +KK5 O72 O72 O O -2 29.682 63.045 30.999 +KK5 O73 O73 O O -2 31.138 63.250 29.088 +KK5 O74 O74 O O -2 32.308 63.883 27.075 +KK5 O75 O75 O O -2 33.158 57.222 27.574 +KK5 O76 O76 O O -2 31.739 56.770 29.696 +KK5 O77 O77 O O -2 33.208 58.466 31.027 +KK5 O78 O78 O O -2 34.607 58.915 28.928 +KK5 P2 P2 P P 0 31.071 59.647 28.274 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KK5 O40 O +KK5 O41 O +KK5 O42 O +KK5 O43 O +KK5 O44 O +KK5 O45 O +KK5 O46 O +KK5 O47 O +KK5 O48 O +KK5 O49 O +KK5 O50 O +KK5 O51 O +KK5 O52 O +KK5 O53 O +KK5 O54 O +KK5 O55 O +KK5 O56 O +KK5 O57 O +KK5 O58 O +KK5 O59 O(PO3) +KK5 O60 O(PO3) +KK5 O61 O(PO3) +KK5 O62 O(PO3) +KK5 O63 O +KK5 O64 O +KK5 O65 O +KK5 O66 O +KK5 O67 O +KK5 O68 O +KK5 O69 O +KK5 O70 O +KK5 O71 O +KK5 O72 O +KK5 O73 O +KK5 O74 O +KK5 O75 O +KK5 O76 O +KK5 O77 O +KK5 O78 O +KK5 P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KK5 O40 W12 DOUB n 1.74 0.03 1.74 0.03 +KK5 O41 W12 SING n 1.74 0.03 1.74 0.03 +KK5 O41 W13 SING n 1.74 0.03 1.74 0.03 +KK5 O42 W13 DOUB n 1.74 0.03 1.74 0.03 +KK5 O43 W12 SING n 1.74 0.03 1.74 0.03 +KK5 O43 W14 SING n 1.74 0.03 1.74 0.03 +KK5 O44 W13 SING n 1.74 0.03 1.74 0.03 +KK5 O44 W15 SING n 1.74 0.03 1.74 0.03 +KK5 O45 W13 SING n 1.74 0.03 1.74 0.03 +KK5 O45 W16 SING n 1.74 0.03 1.74 0.03 +KK5 O46 W12 SING n 1.74 0.03 1.74 0.03 +KK5 O46 W19 SING n 1.74 0.03 1.74 0.03 +KK5 O47 W14 SING n 1.74 0.03 1.74 0.03 +KK5 O47 W19 SING n 1.74 0.03 1.74 0.03 +KK5 O48 W14 DOUB n 1.74 0.03 1.74 0.03 +KK5 O49 W14 SING n 1.74 0.03 1.74 0.03 +KK5 O49 W15 SING n 1.74 0.03 1.74 0.03 +KK5 O50 W15 DOUB n 1.74 0.03 1.74 0.03 +KK5 O51 W15 SING n 1.74 0.03 1.74 0.03 +KK5 O51 W16 SING n 1.74 0.03 1.74 0.03 +KK5 O52 W16 DOUB n 1.74 0.03 1.74 0.03 +KK5 O53 W16 SING n 1.74 0.03 1.74 0.03 +KK5 O53 W17 SING n 1.74 0.03 1.74 0.03 +KK5 O54 W17 DOUB n 1.74 0.03 1.74 0.03 +KK5 O55 W17 SING n 1.74 0.03 1.74 0.03 +KK5 O55 W18 SING n 1.74 0.03 1.74 0.03 +KK5 O56 W18 DOUB n 1.74 0.03 1.74 0.03 +KK5 O57 W18 SING n 1.74 0.03 1.74 0.03 +KK5 O57 W19 SING n 1.74 0.03 1.74 0.03 +KK5 O58 W19 DOUB n 1.74 0.03 1.74 0.03 +KK5 O59 W12 SING n 1.74 0.03 1.74 0.03 +KK5 O59 W14 SING n 1.74 0.03 1.74 0.03 +KK5 O59 W19 SING n 1.74 0.03 1.74 0.03 +KK5 O60 W13 SING n 1.74 0.03 1.74 0.03 +KK5 O60 W15 SING n 1.74 0.03 1.74 0.03 +KK5 O60 W16 SING n 1.74 0.03 1.74 0.03 +KK5 O61 W17 SING n 1.74 0.03 1.74 0.03 +KK5 O61 W18 SING n 1.74 0.03 1.74 0.03 +KK5 O62 W20 SING n 1.74 0.03 1.74 0.03 +KK5 O62 W21 DOUB n 1.74 0.03 1.74 0.03 +KK5 O62 W22 SING n 1.74 0.03 1.74 0.03 +KK5 O63 W14 SING n 1.74 0.03 1.74 0.03 +KK5 O63 W20 SING n 1.74 0.03 1.74 0.03 +KK5 O64 W15 SING n 1.74 0.03 1.74 0.03 +KK5 O64 W20 SING n 1.74 0.03 1.74 0.03 +KK5 O65 W16 SING n 1.74 0.03 1.74 0.03 +KK5 O65 W21 SING n 1.74 0.03 1.74 0.03 +KK5 O66 W17 SING n 1.74 0.03 1.74 0.03 +KK5 O66 W21 SING n 1.74 0.03 1.74 0.03 +KK5 O67 W18 SING n 1.74 0.03 1.74 0.03 +KK5 O67 W22 SING n 1.74 0.03 1.74 0.03 +KK5 O68 W19 SING n 1.74 0.03 1.74 0.03 +KK5 O68 W22 SING n 1.74 0.03 1.74 0.03 +KK5 O69 W20 SING n 1.74 0.03 1.74 0.03 +KK5 O69 W22 SING n 1.74 0.03 1.74 0.03 +KK5 O70 W20 DOUB n 1.74 0.03 1.74 0.03 +KK5 O71 W20 SING n 1.74 0.03 1.74 0.03 +KK5 O71 W21 DOUB n 1.74 0.03 1.74 0.03 +KK5 O72 W21 DOUB n 1.74 0.03 1.74 0.03 +KK5 O73 W21 SING n 1.74 0.03 1.74 0.03 +KK5 O73 W22 SING n 1.74 0.03 1.74 0.03 +KK5 O74 W22 DOUB n 1.74 0.03 1.74 0.03 +KK5 O75 W12 SING n 1.74 0.03 1.74 0.03 +KK5 O75 ZN1 SING n 2.03 0.09 2.03 0.09 +KK5 O76 W13 SING n 1.74 0.03 1.74 0.03 +KK5 O76 ZN1 SING n 2.03 0.09 2.03 0.09 +KK5 O77 W17 SING n 1.74 0.03 1.74 0.03 +KK5 O77 ZN1 SING n 2.03 0.09 2.03 0.09 +KK5 O78 W18 SING n 1.74 0.03 1.74 0.03 +KK5 O78 ZN1 SING n 2.03 0.09 2.03 0.09 +KK5 O59 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +KK5 O60 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +KK5 O61 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +KK5 O62 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle 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O44 89.679 6.998 +KK5 O41 W13 O76 89.679 6.998 +KK5 O41 W13 O60 89.679 6.998 +KK5 O41 W13 O45 168.941 8.321 +KK5 O42 W13 O44 89.679 6.998 +KK5 O42 W13 O76 89.679 6.998 +KK5 O42 W13 O60 168.941 8.321 +KK5 O42 W13 O45 89.679 6.998 +KK5 O44 W13 O76 168.317 7.426 +KK5 O44 W13 O60 89.679 6.998 +KK5 O44 W13 O45 89.679 6.998 +KK5 O76 W13 O60 89.679 6.998 +KK5 O76 W13 O45 89.679 6.998 +KK5 O60 W13 O45 89.679 6.998 +KK5 O43 W14 O48 89.679 6.998 +KK5 O43 W14 O47 89.679 6.998 +KK5 O43 W14 O49 89.679 6.998 +KK5 O43 W14 O63 168.941 8.321 +KK5 O43 W14 O59 89.679 6.998 +KK5 O48 W14 O47 89.679 6.998 +KK5 O48 W14 O49 89.679 6.998 +KK5 O48 W14 O63 89.679 6.998 +KK5 O48 W14 O59 168.941 8.321 +KK5 O47 W14 O49 168.317 7.426 +KK5 O47 W14 O63 89.679 6.998 +KK5 O47 W14 O59 89.679 6.998 +KK5 O49 W14 O63 89.679 6.998 +KK5 O49 W14 O59 89.679 6.998 +KK5 O63 W14 O59 89.679 6.998 +KK5 O44 W15 O50 89.679 6.998 +KK5 O44 W15 O49 89.679 6.998 +KK5 O44 W15 O51 89.679 6.998 +KK5 O44 W15 O60 89.679 6.998 +KK5 O44 W15 O64 168.941 8.321 +KK5 O50 W15 O49 89.679 6.998 +KK5 O50 W15 O51 89.679 6.998 +KK5 O50 W15 O60 168.941 8.321 +KK5 O50 W15 O64 89.679 6.998 +KK5 O49 W15 O51 168.317 7.426 +KK5 O49 W15 O60 89.679 6.998 +KK5 O49 W15 O64 89.679 6.998 +KK5 O51 W15 O60 89.679 6.998 +KK5 O51 W15 O64 89.679 6.998 +KK5 O60 W15 O64 89.679 6.998 +KK5 O51 W16 O60 89.679 6.998 +KK5 O51 W16 O45 89.679 6.998 +KK5 O51 W16 O52 89.679 6.998 +KK5 O51 W16 O53 168.941 8.321 +KK5 O51 W16 O65 89.679 6.998 +KK5 O60 W16 O45 89.679 6.998 +KK5 O60 W16 O52 168.941 8.321 +KK5 O60 W16 O53 89.679 6.998 +KK5 O60 W16 O65 89.679 6.998 +KK5 O45 W16 O52 89.679 6.998 +KK5 O45 W16 O53 89.679 6.998 +KK5 O45 W16 O65 168.317 7.426 +KK5 O52 W16 O53 89.679 6.998 +KK5 O52 W16 O65 89.679 6.998 +KK5 O53 W16 O65 89.679 6.998 +KK5 O55 W17 O61 89.679 6.998 +KK5 O55 W17 O53 168.941 8.321 +KK5 O55 W17 O54 89.679 6.998 +KK5 O55 W17 O66 89.679 6.998 +KK5 O55 W17 O77 89.679 6.998 +KK5 O61 W17 O53 89.679 6.998 +KK5 O61 W17 O54 168.941 8.321 +KK5 O61 W17 O66 89.679 6.998 +KK5 O61 W17 O77 89.679 6.998 +KK5 O53 W17 O54 89.679 6.998 +KK5 O53 W17 O66 89.679 6.998 +KK5 O53 W17 O77 89.679 6.998 +KK5 O54 W17 O66 89.679 6.998 +KK5 O54 W17 O77 89.679 6.998 +KK5 O66 W17 O77 168.317 7.426 +KK5 O55 W18 O56 89.679 6.998 +KK5 O55 W18 O57 168.941 8.321 +KK5 O55 W18 O61 89.679 6.998 +KK5 O55 W18 O67 89.679 6.998 +KK5 O55 W18 O78 89.679 6.998 +KK5 O56 W18 O57 89.679 6.998 +KK5 O56 W18 O61 168.941 8.321 +KK5 O56 W18 O67 89.679 6.998 +KK5 O56 W18 O78 89.679 6.998 +KK5 O57 W18 O61 89.679 6.998 +KK5 O57 W18 O67 89.679 6.998 +KK5 O57 W18 O78 89.679 6.998 +KK5 O61 W18 O67 89.679 6.998 +KK5 O61 W18 O78 89.679 6.998 +KK5 O67 W18 O78 168.317 7.426 +KK5 O46 W19 O47 89.679 6.998 +KK5 O46 W19 O58 89.679 6.998 +KK5 O46 W19 O57 89.679 6.998 +KK5 O46 W19 O59 89.679 6.998 +KK5 O46 W19 O68 168.941 8.321 +KK5 O47 W19 O58 89.679 6.998 +KK5 O47 W19 O57 168.941 8.321 +KK5 O47 W19 O59 89.679 6.998 +KK5 O47 W19 O68 89.679 6.998 +KK5 O58 W19 O57 89.679 6.998 +KK5 O58 W19 O59 168.317 7.426 +KK5 O58 W19 O68 89.679 6.998 +KK5 O57 W19 O59 89.679 6.998 +KK5 O57 W19 O68 89.679 6.998 +KK5 O59 W19 O68 89.679 6.998 +KK5 O62 W20 O63 89.679 6.998 +KK5 O62 W20 O64 89.679 6.998 +KK5 O62 W20 O71 89.679 6.998 +KK5 O62 W20 O69 89.679 6.998 +KK5 O62 W20 O70 168.941 8.321 +KK5 O63 W20 O64 89.679 6.998 +KK5 O63 W20 O71 168.941 8.321 +KK5 O63 W20 O69 89.679 6.998 +KK5 O63 W20 O70 89.679 6.998 +KK5 O64 W20 O71 89.679 6.998 +KK5 O64 W20 O69 168.317 7.426 +KK5 O64 W20 O70 89.679 6.998 +KK5 O71 W20 O69 89.679 6.998 +KK5 O71 W20 O70 89.679 6.998 +KK5 O69 W20 O70 89.679 6.998 +KK5 O62 W21 O71 89.679 6.998 +KK5 O62 W21 O73 89.679 6.998 +KK5 O62 W21 O65 89.679 6.998 +KK5 O62 W21 O66 89.679 6.998 +KK5 O62 W21 O72 168.941 8.321 +KK5 O71 W21 O73 89.679 6.998 +KK5 O71 W21 O65 89.679 6.998 +KK5 O71 W21 O66 168.941 8.321 +KK5 O71 W21 O72 89.679 6.998 +KK5 O73 W21 O65 168.317 7.426 +KK5 O73 W21 O66 89.679 6.998 +KK5 O73 W21 O72 89.679 6.998 +KK5 O65 W21 O66 89.679 6.998 +KK5 O65 W21 O72 89.679 6.998 +KK5 O66 W21 O72 89.679 6.998 +KK5 O62 W22 O67 89.679 6.998 +KK5 O62 W22 O68 89.679 6.998 +KK5 O62 W22 O69 89.679 6.998 +KK5 O62 W22 O73 89.679 6.998 +KK5 O62 W22 O74 168.941 8.321 +KK5 O67 W22 O68 89.679 6.998 +KK5 O67 W22 O69 168.941 8.321 +KK5 O67 W22 O73 89.679 6.998 +KK5 O67 W22 O74 89.679 6.998 +KK5 O68 W22 O69 89.679 6.998 +KK5 O68 W22 O73 168.317 7.426 +KK5 O68 W22 O74 89.679 6.998 +KK5 O69 W22 O73 89.679 6.998 +KK5 O69 W22 O74 89.679 6.998 +KK5 O73 W22 O74 89.679 6.998 +KK5 O75 ZN1 O76 77.747 5.0 +KK5 O75 ZN1 O78 77.595 5.0 +KK5 O75 ZN1 O77 124.874 5.0 +KK5 O76 ZN1 O78 124.25 5.0 +KK5 O76 ZN1 O77 77.764 5.0 +KK5 O78 ZN1 O77 76.919 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KK5 chir_1 P2 O59 O60 O61 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KK5 acedrg 290 "dictionary generator" +KK5 acedrg_database 12 "data source" +KK5 rdkit 2019.09.1 "Chemoinformatics tool" +KK5 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KK5 servalcat 0.4.62 'optimization tool' diff --git a/k/KL2.cif b/k/KL2.cif new file mode 100644 index 0000000000..74417da729 --- /dev/null +++ b/k/KL2.cif @@ -0,0 +1,347 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KL2 KL2 "adenosine-2',3'-vanadate" NON-POLYMER 36 22 . + +data_comp_KL2 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KL2 V V V V 5.00 -38.107 36.097 4.304 +KL2 O2V O2V O O -1 -37.063 36.116 5.569 +KL2 "O2'" O2' O OC -1 -38.776 37.844 4.993 +KL2 O1V O1V O O -1 -37.154 34.446 3.700 +KL2 O3V O3V O O -1 -37.701 36.824 2.892 +KL2 "O3'" O3' O OC -1 -39.556 35.333 4.486 +KL2 "C3'" C3' C CH1 0 -40.556 36.188 4.991 +KL2 "C2'" C2' C CH1 0 -40.025 37.483 5.563 +KL2 "C4'" C4' C CH1 0 -41.505 36.654 3.869 +KL2 "C5'" C5' C CH2 0 -42.714 35.784 3.585 +KL2 "O5'" O5' O OH1 0 -43.638 35.754 4.661 +KL2 "O4'" O4' O O2 0 -41.956 37.959 4.301 +KL2 "C1'" C1' C CH1 0 -41.100 38.527 5.266 +KL2 N1 N1 N NRD6 0 -41.176 41.450 9.486 +KL2 C2 C2 C CR16 0 -40.260 41.268 8.528 +KL2 N3 N3 N NRD6 0 -40.311 40.488 7.454 +KL2 C4 C4 C CR56 0 -41.477 39.823 7.395 +KL2 C5 C5 C CR56 0 -42.514 39.905 8.305 +KL2 C6 C6 C CR6 0 -42.344 40.767 9.405 +KL2 N6 N6 N NH2 0 -43.261 40.943 10.357 +KL2 N7 N7 N NRD5 0 -43.562 39.078 7.928 +KL2 C8 C8 C CR15 0 -43.143 38.521 6.818 +KL2 N9 N9 N NR5 0 -41.888 38.927 6.434 +KL2 H1 H1 H H 0 -37.458 35.804 6.274 +KL2 HOV1 HOV1 H H 0 -37.732 33.858 3.435 +KL2 HOV3 HOV3 H H 0 -38.418 37.091 2.487 +KL2 "H3'" H3' H H 0 -41.001 35.655 5.681 +KL2 "H2'" H2' H H 0 -39.878 37.401 6.529 +KL2 "H4'" H4' H H 0 -40.983 36.754 3.035 +KL2 "H5'1" H5'1 H H 0 -42.418 34.870 3.389 +KL2 "H5'2" H5'2 H H 0 -43.166 36.122 2.785 +KL2 "HO5'" HO5' H H 0 -44.290 35.257 4.451 +KL2 "H1'" H1' H H 0 -40.675 39.326 4.878 +KL2 H2 H2 H H 0 -39.462 41.767 8.630 +KL2 HN6A HN6A H H 0 -43.107 41.495 11.026 +KL2 HN6 HN6 H H 0 -44.025 40.506 10.317 +KL2 H8 H8 H H 0 -43.655 37.902 6.327 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KL2 O2V O(H) +KL2 "O2'" O(C[5]C[5]2H) +KL2 O1V O(H) +KL2 O3V O(H) +KL2 "O3'" O(C[5]C[5]2H) +KL2 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +KL2 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +KL2 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +KL2 "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +KL2 "O5'" O(CC[5]HH)(H) +KL2 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +KL2 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|N<2>,3|H<1>} +KL2 N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +KL2 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +KL2 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +KL2 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +KL2 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +KL2 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +KL2 N6 N(C[6a]C[5a,6a]N[6a])(H)2 +KL2 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +KL2 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +KL2 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +KL2 H1 H(O) +KL2 HOV1 H(O) +KL2 HOV3 H(O) +KL2 "H3'" H(C[5]C[5]2O) +KL2 "H2'" H(C[5]C[5]2O) +KL2 "H4'" H(C[5]C[5]O[5]C) +KL2 "H5'1" H(CC[5]HO) +KL2 "H5'2" H(CC[5]HO) +KL2 "HO5'" H(OC) +KL2 "H1'" H(C[5]N[5a]C[5]O[5]) +KL2 H2 H(C[6a]N[6a]2) +KL2 HN6A H(NC[6a]H) +KL2 HN6 H(NC[6a]H) +KL2 H8 H(C[5a]N[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KL2 O3V V SING n 1.64 0.03 1.64 0.03 +KL2 V O1V SING n 2.0 0.04 2.0 0.04 +KL2 V "O2'" SING n 2.0 0.04 2.0 0.04 +KL2 V "O3'" SING n 1.64 0.03 1.64 0.03 +KL2 V O2V SING n 1.64 0.03 1.64 0.03 +KL2 "C4'" "C5'" SINGLE n 1.510 0.0152 1.510 0.0152 +KL2 "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +KL2 "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 +KL2 "C3'" "C4'" SINGLE n 1.532 0.0200 1.532 0.0200 +KL2 "O4'" "C1'" SINGLE n 1.408 0.0100 1.408 0.0100 +KL2 "O2'" "C2'" SINGLE n 1.422 0.0198 1.422 0.0198 +KL2 "O3'" "C3'" SINGLE n 1.408 0.0188 1.408 0.0188 +KL2 "C2'" "C1'" SINGLE n 1.524 0.0134 1.524 0.0134 +KL2 "C1'" N9 SINGLE n 1.461 0.0109 1.461 0.0109 +KL2 "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 +KL2 C8 N9 SINGLE y 1.372 0.0100 1.372 0.0100 +KL2 C4 N9 SINGLE y 1.375 0.0100 1.375 0.0100 +KL2 N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +KL2 N3 C4 DOUBLE y 1.344 0.0100 1.344 0.0100 +KL2 C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +KL2 C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +KL2 C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +KL2 C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +KL2 N1 C2 DOUBLE y 1.338 0.0100 1.338 0.0100 +KL2 N1 C6 SINGLE y 1.355 0.0106 1.355 0.0106 +KL2 C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +KL2 O2V H1 SINGLE n 0.972 0.0180 0.866 0.0200 +KL2 O1V HOV1 SINGLE n 0.972 0.0180 0.866 0.0200 +KL2 O3V HOV3 SINGLE n 0.972 0.0180 0.866 0.0200 +KL2 "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +KL2 "C2'" "H2'" SINGLE n 1.092 0.0100 0.980 0.0173 +KL2 "C4'" "H4'" SINGLE n 1.092 0.0100 0.988 0.0185 +KL2 "C5'" "H5'1" SINGLE n 1.092 0.0100 0.979 0.0200 +KL2 "C5'" "H5'2" SINGLE n 1.092 0.0100 0.979 0.0200 +KL2 "O5'" "HO5'" SINGLE n 0.972 0.0180 0.846 0.0200 +KL2 "C1'" "H1'" SINGLE n 1.092 0.0100 0.985 0.0107 +KL2 C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +KL2 N6 HN6A SINGLE n 1.013 0.0120 0.880 0.0200 +KL2 N6 HN6 SINGLE n 1.013 0.0120 0.880 0.0200 +KL2 C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KL2 V O3V HOV3 109.47 5.0 +KL2 V O1V HOV1 109.47 5.0 +KL2 V "O2'" "C2'" 109.47 5.0 +KL2 V "O3'" "C3'" 109.47 5.0 +KL2 V O2V H1 109.47 5.0 +KL2 "C4'" "C3'" "O3'" 111.404 2.24 +KL2 "C4'" "C3'" "C2'" 103.037 1.50 +KL2 "C4'" "C3'" "H3'" 112.803 3.00 +KL2 "O3'" "C3'" "C2'" 114.793 3.00 +KL2 "O3'" "C3'" "H3'" 104.869 3.00 +KL2 "C2'" "C3'" "H3'" 112.221 3.00 +KL2 "O2'" "C2'" "C1'" 110.739 3.00 +KL2 "O2'" "C2'" "C3'" 114.793 3.00 +KL2 "O2'" "C2'" "H2'" 108.146 3.00 +KL2 "C1'" "C2'" "C3'" 103.028 3.00 +KL2 "C1'" "C2'" "H2'" 111.026 1.50 +KL2 "C3'" "C2'" "H2'" 112.221 3.00 +KL2 "C5'" "C4'" "O4'" 109.116 1.52 +KL2 "C5'" "C4'" "C3'" 114.720 3.00 +KL2 "C5'" "C4'" "H4'" 108.980 1.50 +KL2 "O4'" "C4'" "C3'" 103.894 3.00 +KL2 "O4'" "C4'" "H4'" 109.120 1.50 +KL2 "C3'" "C4'" "H4'" 108.724 1.50 +KL2 "C4'" "C5'" "O5'" 111.425 3.00 +KL2 "C4'" "C5'" "H5'1" 109.295 2.17 +KL2 "C4'" "C5'" "H5'2" 109.295 2.17 +KL2 "O5'" "C5'" "H5'1" 109.289 1.50 +KL2 "O5'" "C5'" "H5'2" 109.289 1.50 +KL2 "H5'1" "C5'" "H5'2" 108.243 3.00 +KL2 "C5'" "O5'" "HO5'" 109.004 3.00 +KL2 "C4'" "O4'" "C1'" 109.502 2.85 +KL2 "O4'" "C1'" "C2'" 106.024 1.54 +KL2 "O4'" "C1'" N9 108.577 1.50 +KL2 "O4'" "C1'" "H1'" 109.833 2.53 +KL2 "C2'" "C1'" N9 114.528 1.84 +KL2 "C2'" "C1'" "H1'" 109.650 2.07 +KL2 N9 "C1'" "H1'" 109.411 1.50 +KL2 C2 N1 C6 118.603 1.50 +KL2 N3 C2 N1 129.210 1.50 +KL2 N3 C2 H2 115.427 1.50 +KL2 N1 C2 H2 115.363 1.50 +KL2 C4 N3 C2 111.101 1.50 +KL2 N9 C4 N3 127.848 1.50 +KL2 N9 C4 C5 105.797 1.50 +KL2 N3 C4 C5 126.355 1.50 +KL2 C4 C5 N7 110.646 1.50 +KL2 C4 C5 C6 117.356 1.50 +KL2 N7 C5 C6 131.998 1.50 +KL2 C5 C6 N1 117.375 1.50 +KL2 C5 C6 N6 123.773 1.50 +KL2 N1 C6 N6 118.852 1.50 +KL2 C6 N6 HN6A 119.818 3.00 +KL2 C6 N6 HN6 119.818 3.00 +KL2 HN6A N6 HN6 120.363 3.00 +KL2 C8 N7 C5 103.906 1.50 +KL2 N9 C8 N7 113.692 1.50 +KL2 N9 C8 H8 122.949 1.50 +KL2 N7 C8 H8 123.359 1.50 +KL2 "C1'" N9 C8 127.072 3.00 +KL2 "C1'" N9 C4 126.969 2.94 +KL2 C8 N9 C4 105.958 1.50 +KL2 "O3'" V O1V 90.478 6.018 +KL2 "O3'" V "O2'" 90.478 6.018 +KL2 "O3'" V O3V 119.941 9.227 +KL2 "O3'" V O2V 119.941 9.227 +KL2 O1V V "O2'" 165.064 6.072 +KL2 O1V V O3V 90.478 6.018 +KL2 O1V V O2V 90.478 6.018 +KL2 "O2'" V O3V 90.478 6.018 +KL2 "O2'" V O2V 90.478 6.018 +KL2 O3V V O2V 119.941 9.227 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KL2 sp3_sp3_13 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +KL2 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +KL2 const_sp2_sp2_1 N3 C2 N1 C6 0.000 0.0 1 +KL2 const_27 C5 C6 N1 C2 0.000 0.0 1 +KL2 const_sp2_sp2_3 N1 C2 N3 C4 0.000 0.0 1 +KL2 const_sp2_sp2_5 C5 C4 N3 C2 0.000 0.0 1 +KL2 const_sp2_sp2_7 N9 C4 C5 N7 0.000 0.0 1 +KL2 const_10 N3 C4 C5 C6 0.000 0.0 1 +KL2 const_15 C5 C4 N9 C8 0.000 0.0 1 +KL2 const_18 N3 C4 N9 "C1'" 0.000 0.0 1 +KL2 const_11 C4 C5 C6 N1 0.000 0.0 1 +KL2 const_14 N7 C5 C6 N6 0.000 0.0 1 +KL2 const_25 C4 C5 N7 C8 0.000 0.0 1 +KL2 sp2_sp2_29 C5 C6 N6 HN6A 180.000 5.0 2 +KL2 sp2_sp2_32 N1 C6 N6 HN6 180.000 5.0 2 +KL2 const_23 N9 C8 N7 C5 0.000 0.0 1 +KL2 const_19 N7 C8 N9 C4 0.000 0.0 1 +KL2 const_22 H8 C8 N9 "C1'" 0.000 0.0 1 +KL2 sp3_sp3_41 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 +KL2 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +KL2 sp3_sp3_17 "O4'" "C1'" "C2'" "O2'" 60.000 10.0 3 +KL2 sp3_sp3_11 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +KL2 sp3_sp3_25 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +KL2 sp3_sp3_34 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KL2 chir_1 "C3'" "O3'" "C4'" "C2'" positive +KL2 chir_2 "C2'" "O2'" "C1'" "C3'" negative +KL2 chir_3 "C4'" "O4'" "C3'" "C5'" negative +KL2 chir_4 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KL2 plan-1 C2 0.020 +KL2 plan-1 C4 0.020 +KL2 plan-1 C5 0.020 +KL2 plan-1 C6 0.020 +KL2 plan-1 H2 0.020 +KL2 plan-1 N1 0.020 +KL2 plan-1 N3 0.020 +KL2 plan-1 N6 0.020 +KL2 plan-1 N7 0.020 +KL2 plan-1 N9 0.020 +KL2 plan-2 "C1'" 0.020 +KL2 plan-2 C4 0.020 +KL2 plan-2 C5 0.020 +KL2 plan-2 C6 0.020 +KL2 plan-2 C8 0.020 +KL2 plan-2 H8 0.020 +KL2 plan-2 N3 0.020 +KL2 plan-2 N7 0.020 +KL2 plan-2 N9 0.020 +KL2 plan-3 C6 0.020 +KL2 plan-3 HN6 0.020 +KL2 plan-3 HN6A 0.020 +KL2 plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KL2 ring-1 C3' NO +KL2 ring-1 C2' NO +KL2 ring-1 C4' NO +KL2 ring-1 O4' NO +KL2 ring-1 C1' NO +KL2 ring-2 N1 YES +KL2 ring-2 C2 YES +KL2 ring-2 N3 YES +KL2 ring-2 C4 YES +KL2 ring-2 C5 YES +KL2 ring-2 C6 YES +KL2 ring-3 C4 YES +KL2 ring-3 C5 YES +KL2 ring-3 N7 YES +KL2 ring-3 C8 YES +KL2 ring-3 N9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KL2 acedrg 290 "dictionary generator" +KL2 acedrg_database 12 "data source" +KL2 rdkit 2019.09.1 "Chemoinformatics tool" +KL2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KL2 servalcat 0.4.62 'optimization tool' diff --git a/k/KM3.cif b/k/KM3.cif new file mode 100644 index 0000000000..1dba4341ba --- /dev/null +++ b/k/KM3.cif @@ -0,0 +1,569 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KM3 KM3 . NON-POLYMER 71 35 . + +data_comp_KM3 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KM3 FE1 FE1 FE FE 0.00 26.189 27.181 -15.101 +KM3 O3 O3 O O 0 16.420 31.692 -9.850 +KM3 C9 C9 C CR5 0 17.490 31.236 -10.279 +KM3 N1 N1 N NH1 0 18.712 31.468 -9.767 +KM3 N2 N2 N NH1 0 17.635 30.427 -11.345 +KM3 C10 C10 C CH1 0 19.016 30.112 -11.649 +KM3 C8 C8 C CH1 0 19.762 30.735 -10.440 +KM3 C7 C7 C CH2 0 20.362 29.618 -9.585 +KM3 S1 S1 S S2 0 19.441 28.129 -9.958 +KM3 C6 C6 C CH1 0 19.385 28.588 -11.718 +KM3 C5 C5 C CH2 0 18.490 27.676 -12.563 +KM3 C4 C4 C CH2 0 18.964 26.234 -12.786 +KM3 C3 C3 C CH2 0 18.140 25.447 -13.822 +KM3 C2 C2 C CH2 0 18.335 23.933 -13.863 +KM3 C01 C01 C C 0 19.645 23.523 -14.500 +KM3 C25 C25 C CH2 0 22.721 24.729 -13.885 +KM3 N6 N6 N NH1 0 20.698 23.324 -13.687 +KM3 C26 C26 C CH2 0 24.032 24.986 -14.631 +KM3 O1 O1 O O 0 19.743 23.446 -15.733 +KM3 C23 C23 C CH2 0 23.936 25.499 -16.076 +KM3 C24 C24 C CH2 0 22.110 23.335 -14.052 +KM3 N3 N3 N N30 0 24.982 26.502 -16.427 +KM3 C11 C11 C CH2 0 26.030 25.983 -17.343 +KM3 C17 C17 C CH2 0 24.432 27.814 -16.851 +KM3 N4 N4 N NRD6 0 27.417 25.745 -15.383 +KM3 C16 C16 C CR16 0 28.355 25.108 -14.666 +KM3 C15 C15 C CR16 0 28.991 23.968 -15.091 +KM3 C14 C14 C CR16 0 28.650 23.446 -16.316 +KM3 C13 C13 C CR16 0 27.687 24.083 -17.075 +KM3 C12 C12 C CR6 0 27.089 25.229 -16.577 +KM3 N5 N5 N NRD6 0 24.963 28.567 -14.621 +KM3 C18 C18 C CR6 0 24.111 28.671 -15.652 +KM3 C22 C22 C CR16 0 24.719 29.311 -13.532 +KM3 C21 C21 C CR16 0 23.652 30.169 -13.424 +KM3 C20 C20 C CR16 0 22.785 30.272 -14.484 +KM3 C19 C19 C CR16 0 23.014 29.516 -15.618 +KM3 H1 H1 H H 0 18.836 31.993 -9.093 +KM3 H2 H2 H H 0 16.954 30.156 -11.801 +KM3 H3 H3 H H 0 19.283 30.565 -12.485 +KM3 H4 H4 H H 0 20.467 31.355 -10.746 +KM3 H5 H5 H H 0 21.320 29.495 -9.803 +KM3 H6 H6 H H 0 20.285 29.840 -8.623 +KM3 H7 H7 H H 0 20.315 28.517 -12.081 +KM3 H8 H8 H H 0 17.607 27.642 -12.139 +KM3 H9 H9 H H 0 18.371 28.098 -13.441 +KM3 H10 H10 H H 0 19.902 26.245 -13.080 +KM3 H11 H11 H H 0 18.933 25.755 -11.928 +KM3 H12 H12 H H 0 17.188 25.627 -13.662 +KM3 H13 H13 H H 0 18.352 25.809 -14.711 +KM3 H14 H14 H H 0 18.291 23.576 -12.950 +KM3 H15 H15 H H 0 17.599 23.534 -14.374 +KM3 H16 H16 H H 0 22.057 25.397 -14.165 +KM3 H17 H17 H H 0 22.879 24.882 -12.928 +KM3 H18 H18 H H 0 20.554 23.247 -12.826 +KM3 H19 H19 H H 0 24.550 25.634 -14.108 +KM3 H20 H20 H H 0 24.560 24.157 -14.634 +KM3 H21 H21 H H 0 23.999 24.728 -16.678 +KM3 H22 H22 H H 0 23.046 25.892 -16.212 +KM3 H23 H23 H H 0 22.591 22.705 -13.477 +KM3 H24 H24 H H 0 22.206 23.030 -14.977 +KM3 H25 H25 H H 0 26.472 26.727 -17.827 +KM3 H26 H26 H H 0 25.630 25.392 -18.035 +KM3 H27 H27 H H 0 25.086 28.304 -17.414 +KM3 H28 H28 H H 0 23.616 27.690 -17.405 +KM3 H29 H29 H H 0 28.588 25.467 -13.825 +KM3 H30 H30 H H 0 29.645 23.553 -14.554 +KM3 H31 H31 H H 0 29.070 22.663 -16.636 +KM3 H32 H32 H H 0 27.440 23.747 -17.907 +KM3 H33 H33 H H 0 25.315 29.239 -12.805 +KM3 H34 H34 H H 0 23.519 30.674 -12.639 +KM3 H35 H35 H H 0 22.042 30.853 -14.440 +KM3 H36 H36 H H 0 22.439 29.570 -16.348 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KM3 O3 O(C[5]N[5]2) +KM3 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +KM3 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +KM3 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +KM3 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +KM3 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +KM3 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +KM3 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +KM3 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +KM3 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +KM3 C4 C(CC[5]HH)(CCHH)(H)2 +KM3 C3 C(CCHH)2(H)2 +KM3 C2 C(CCHH)(CNO)(H)2 +KM3 C01 C(CCHH)(NCH)(O) +KM3 C25 C(CCHH)(CHHN)(H)2 +KM3 N6 N(CCHH)(CCO)(H) +KM3 C26 C(CCHH)(CHHN)(H)2 +KM3 O1 O(CCN) +KM3 C23 C(CCHH)(NCC)(H)2 +KM3 C24 C(CCHH)(NCH)(H)2 +KM3 N3 N(CC[6a]HH)2(CCHH) +KM3 C11 C(C[6a]C[6a]N[6a])(NCC)(H)2 +KM3 C17 C(C[6a]C[6a]N[6a])(NCC)(H)2 +KM3 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +KM3 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +KM3 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KM3 C14 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +KM3 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +KM3 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +KM3 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +KM3 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +KM3 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +KM3 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KM3 C20 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +KM3 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +KM3 H1 H(N[5]C[5,5]C[5]) +KM3 H2 H(N[5]C[5,5]C[5]) +KM3 H3 H(C[5,5]C[5,5]C[5]N[5]) +KM3 H4 H(C[5,5]C[5,5]C[5]N[5]) +KM3 H5 H(C[5]C[5,5]S[5]H) +KM3 H6 H(C[5]C[5,5]S[5]H) +KM3 H7 H(C[5]C[5,5]S[5]C) +KM3 H8 H(CC[5]CH) +KM3 H9 H(CC[5]CH) +KM3 H10 H(CCCH) +KM3 H11 H(CCCH) +KM3 H12 H(CCCH) +KM3 H13 H(CCCH) +KM3 H14 H(CCCH) +KM3 H15 H(CCCH) +KM3 H16 H(CCCH) +KM3 H17 H(CCCH) +KM3 H18 H(NCC) +KM3 H19 H(CCCH) +KM3 H20 H(CCCH) +KM3 H21 H(CCHN) +KM3 H22 H(CCHN) +KM3 H23 H(CCHN) +KM3 H24 H(CCHN) +KM3 H25 H(CC[6a]HN) +KM3 H26 H(CC[6a]HN) +KM3 H27 H(CC[6a]HN) +KM3 H28 H(CC[6a]HN) +KM3 H29 H(C[6a]C[6a]N[6a]) +KM3 H30 H(C[6a]C[6a]2) +KM3 H31 H(C[6a]C[6a]2) +KM3 H32 H(C[6a]C[6a]2) +KM3 H33 H(C[6a]C[6a]N[6a]) +KM3 H34 H(C[6a]C[6a]2) +KM3 H35 H(C[6a]C[6a]2) +KM3 H36 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KM3 N3 FE1 SING n 1.9 0.03 1.9 0.03 +KM3 N5 FE1 SING n 1.9 0.03 1.9 0.03 +KM3 FE1 N4 SING n 1.9 0.03 1.9 0.03 +KM3 C18 C19 SINGLE y 1.385 0.0104 1.385 0.0104 +KM3 C20 C19 DOUBLE y 1.381 0.0133 1.381 0.0133 +KM3 C17 C18 SINGLE n 1.508 0.0100 1.508 0.0100 +KM3 N3 C17 SINGLE n 1.469 0.0100 1.469 0.0100 +KM3 N5 C18 DOUBLE y 1.342 0.0100 1.342 0.0100 +KM3 C21 C20 SINGLE y 1.373 0.0137 1.373 0.0137 +KM3 N3 C11 SINGLE n 1.469 0.0100 1.469 0.0100 +KM3 C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +KM3 C23 N3 SINGLE n 1.472 0.0100 1.472 0.0100 +KM3 C13 C12 SINGLE y 1.385 0.0104 1.385 0.0104 +KM3 N4 C12 DOUBLE y 1.342 0.0100 1.342 0.0100 +KM3 N5 C22 SINGLE y 1.342 0.0111 1.342 0.0111 +KM3 C22 C21 DOUBLE y 1.373 0.0197 1.373 0.0197 +KM3 C14 C13 DOUBLE y 1.381 0.0133 1.381 0.0133 +KM3 C26 C23 SINGLE n 1.518 0.0186 1.518 0.0186 +KM3 N4 C16 SINGLE y 1.342 0.0111 1.342 0.0111 +KM3 C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +KM3 C25 C26 SINGLE n 1.525 0.0100 1.525 0.0100 +KM3 C25 C24 SINGLE n 1.521 0.0200 1.521 0.0200 +KM3 N6 C24 SINGLE n 1.456 0.0106 1.456 0.0106 +KM3 C01 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +KM3 C16 C15 DOUBLE y 1.373 0.0197 1.373 0.0197 +KM3 C01 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +KM3 C2 C01 SINGLE n 1.510 0.0100 1.510 0.0100 +KM3 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +KM3 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +KM3 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +KM3 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +KM3 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +KM3 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +KM3 N2 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +KM3 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +KM3 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +KM3 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +KM3 O3 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +KM3 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +KM3 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +KM3 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +KM3 N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +KM3 N2 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +KM3 C10 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +KM3 C8 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +KM3 C7 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +KM3 C7 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +KM3 C6 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +KM3 C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +KM3 C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +KM3 C4 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +KM3 C4 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +KM3 C3 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +KM3 C3 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +KM3 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +KM3 C2 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +KM3 C25 H16 SINGLE n 1.092 0.0100 0.982 0.0161 +KM3 C25 H17 SINGLE n 1.092 0.0100 0.982 0.0161 +KM3 N6 H18 SINGLE n 1.013 0.0120 0.874 0.0200 +KM3 C26 H19 SINGLE n 1.092 0.0100 0.982 0.0163 +KM3 C26 H20 SINGLE n 1.092 0.0100 0.982 0.0163 +KM3 C23 H21 SINGLE n 1.092 0.0100 0.980 0.0176 +KM3 C23 H22 SINGLE n 1.092 0.0100 0.980 0.0176 +KM3 C24 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +KM3 C24 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +KM3 C11 H25 SINGLE n 1.092 0.0100 0.991 0.0200 +KM3 C11 H26 SINGLE n 1.092 0.0100 0.991 0.0200 +KM3 C17 H27 SINGLE n 1.092 0.0100 0.991 0.0200 +KM3 C17 H28 SINGLE n 1.092 0.0100 0.991 0.0200 +KM3 C16 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +KM3 C15 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +KM3 C14 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +KM3 C13 H32 SINGLE n 1.085 0.0150 0.931 0.0200 +KM3 C22 H33 SINGLE n 1.085 0.0150 0.943 0.0157 +KM3 C21 H34 SINGLE n 1.085 0.0150 0.943 0.0187 +KM3 C20 H35 SINGLE n 1.085 0.0150 0.944 0.0160 +KM3 C19 H36 SINGLE n 1.085 0.0150 0.931 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KM3 N2 C9 O3 125.896 1.55 +KM3 N2 C9 N1 108.208 1.50 +KM3 O3 C9 N1 125.896 1.55 +KM3 C9 N1 C8 113.758 1.58 +KM3 C9 N1 H1 121.984 3.00 +KM3 C8 N1 H1 124.258 3.00 +KM3 C10 N2 C9 113.758 1.58 +KM3 C10 N2 H2 124.258 3.00 +KM3 C9 N2 H2 121.984 3.00 +KM3 C6 C10 N2 114.000 3.00 +KM3 C6 C10 C8 108.461 1.50 +KM3 C6 C10 H3 110.742 1.50 +KM3 N2 C10 C8 102.833 1.50 +KM3 N2 C10 H3 110.185 1.50 +KM3 C8 C10 H3 110.728 1.50 +KM3 C10 C8 C7 108.476 3.00 +KM3 C10 C8 N1 102.833 1.50 +KM3 C10 C8 H4 110.728 1.50 +KM3 C7 C8 N1 114.000 3.00 +KM3 C7 C8 H4 110.608 1.50 +KM3 N1 C8 H4 110.185 1.50 +KM3 S1 C7 C8 106.405 3.00 +KM3 S1 C7 H5 110.460 1.50 +KM3 S1 C7 H6 110.460 1.50 +KM3 C8 C7 H5 110.391 1.50 +KM3 C8 C7 H6 110.391 1.50 +KM3 H5 C7 H6 108.555 1.50 +KM3 C6 S1 C7 89.912 3.00 +KM3 C5 C6 C10 115.638 3.00 +KM3 C5 C6 S1 112.468 3.00 +KM3 C5 C6 H7 107.958 1.50 +KM3 C10 C6 S1 104.439 3.00 +KM3 C10 C6 H7 108.008 1.50 +KM3 S1 C6 H7 107.905 1.50 +KM3 C4 C5 C6 114.367 3.00 +KM3 C4 C5 H8 108.645 1.50 +KM3 C4 C5 H9 108.645 1.50 +KM3 C6 C5 H8 108.636 1.50 +KM3 C6 C5 H9 108.636 1.50 +KM3 H8 C5 H9 107.591 1.50 +KM3 C3 C4 C5 112.579 3.00 +KM3 C3 C4 H10 108.661 1.50 +KM3 C3 C4 H11 108.661 1.50 +KM3 C5 C4 H10 109.093 1.50 +KM3 C5 C4 H11 109.093 1.50 +KM3 H10 C4 H11 107.572 1.94 +KM3 C2 C3 C4 113.986 3.00 +KM3 C2 C3 H12 108.843 1.50 +KM3 C2 C3 H13 108.843 1.50 +KM3 C4 C3 H12 108.606 1.80 +KM3 C4 C3 H13 108.606 1.80 +KM3 H12 C3 H13 107.566 1.82 +KM3 C01 C2 C3 112.779 1.69 +KM3 C01 C2 H14 108.933 1.50 +KM3 C01 C2 H15 108.933 1.50 +KM3 C3 C2 H14 108.951 1.50 +KM3 C3 C2 H15 108.951 1.50 +KM3 H14 C2 H15 107.827 1.56 +KM3 O1 C01 N6 121.672 1.50 +KM3 O1 C01 C2 121.605 1.50 +KM3 N6 C01 C2 116.724 2.00 +KM3 C26 C25 C24 112.862 2.37 +KM3 C26 C25 H16 108.910 1.50 +KM3 C26 C25 H17 108.910 1.50 +KM3 C24 C25 H16 108.991 1.50 +KM3 C24 C25 H17 108.991 1.50 +KM3 H16 C25 H17 107.958 2.23 +KM3 C24 N6 C01 124.354 3.00 +KM3 C24 N6 H18 118.140 3.00 +KM3 C01 N6 H18 117.506 3.00 +KM3 C23 C26 C25 112.983 2.96 +KM3 C23 C26 H19 109.022 1.50 +KM3 C23 C26 H20 109.022 1.50 +KM3 C25 C26 H19 108.910 1.50 +KM3 C25 C26 H20 108.910 1.50 +KM3 H19 C26 H20 107.958 2.23 +KM3 N3 C23 C26 113.942 3.00 +KM3 N3 C23 H21 108.736 1.50 +KM3 N3 C23 H22 108.736 1.50 +KM3 C26 C23 H21 108.929 1.50 +KM3 C26 C23 H22 108.929 1.50 +KM3 H21 C23 H22 107.637 1.50 +KM3 C25 C24 N6 112.594 1.78 +KM3 C25 C24 H23 109.172 2.35 +KM3 C25 C24 H24 109.172 2.35 +KM3 N6 C24 H23 108.989 1.50 +KM3 N6 C24 H24 108.989 1.50 +KM3 H23 C24 H24 107.932 1.94 +KM3 C17 N3 C11 110.801 1.56 +KM3 C17 N3 C23 111.791 1.50 +KM3 C11 N3 C23 111.791 1.50 +KM3 N3 C11 C12 112.308 3.00 +KM3 N3 C11 H25 109.248 1.50 +KM3 N3 C11 H26 109.248 1.50 +KM3 C12 C11 H25 108.979 1.50 +KM3 C12 C11 H26 108.979 1.50 +KM3 H25 C11 H26 107.825 3.00 +KM3 C18 C17 N3 112.308 3.00 +KM3 C18 C17 H27 108.979 1.50 +KM3 C18 C17 H28 108.979 1.50 +KM3 N3 C17 H27 109.248 1.50 +KM3 N3 C17 H28 109.248 1.50 +KM3 H27 C17 H28 107.825 3.00 +KM3 C12 N4 C16 118.006 1.50 +KM3 N4 C16 C15 123.561 1.50 +KM3 N4 C16 H29 117.950 1.50 +KM3 C15 C16 H29 118.489 1.50 +KM3 C14 C15 C16 118.363 1.50 +KM3 C14 C15 H30 120.886 1.50 +KM3 C16 C15 H30 120.751 1.50 +KM3 C13 C14 C15 118.981 1.50 +KM3 C13 C14 H31 120.494 1.50 +KM3 C15 C14 H31 120.525 1.50 +KM3 C12 C13 C14 118.939 1.50 +KM3 C12 C13 H32 120.404 1.50 +KM3 C14 C13 H32 120.667 1.50 +KM3 C11 C12 C13 121.435 1.76 +KM3 C11 C12 N4 116.424 1.74 +KM3 C13 C12 N4 122.141 1.50 +KM3 C18 N5 C22 118.006 1.50 +KM3 C19 C18 C17 121.435 1.76 +KM3 C19 C18 N5 122.141 1.50 +KM3 C17 C18 N5 116.424 1.74 +KM3 N5 C22 C21 123.561 1.50 +KM3 N5 C22 H33 117.950 1.50 +KM3 C21 C22 H33 118.489 1.50 +KM3 C20 C21 C22 118.363 1.50 +KM3 C20 C21 H34 120.886 1.50 +KM3 C22 C21 H34 120.751 1.50 +KM3 C19 C20 C21 118.981 1.50 +KM3 C19 C20 H35 120.494 1.50 +KM3 C21 C20 H35 120.525 1.50 +KM3 C18 C19 C20 118.939 1.50 +KM3 C18 C19 H36 120.404 1.50 +KM3 C20 C19 H36 120.667 1.50 +KM3 N4 FE1 N3 90.0 5.0 +KM3 N4 FE1 N5 180.0 5.0 +KM3 N3 FE1 N5 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KM3 sp3_sp3_88 C2 C3 C4 C5 180.000 10.0 3 +KM3 sp3_sp3_79 C01 C2 C3 C4 180.000 10.0 3 +KM3 sp2_sp3_32 O1 C01 C2 C3 120.000 20.0 6 +KM3 sp2_sp2_45 C2 C01 N6 C24 180.000 5.0 2 +KM3 sp2_sp2_48 O1 C01 N6 H18 180.000 5.0 2 +KM3 sp3_sp3_61 C24 C25 C26 C23 180.000 10.0 3 +KM3 sp3_sp3_70 N6 C24 C25 C26 180.000 10.0 3 +KM3 sp2_sp3_26 C01 N6 C24 C25 120.000 20.0 6 +KM3 sp3_sp3_52 N3 C23 C26 C25 180.000 10.0 3 +KM3 sp3_sp3_47 C26 C23 N3 C17 -60.000 10.0 3 +KM3 sp2_sp2_49 N2 C9 N1 C8 0.000 5.0 1 +KM3 sp2_sp2_52 O3 C9 N1 H1 0.000 5.0 1 +KM3 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 +KM3 sp2_sp2_4 O3 C9 N2 H2 0.000 5.0 1 +KM3 sp3_sp3_40 C12 C11 N3 C17 180.000 10.0 3 +KM3 sp3_sp3_35 C18 C17 N3 C11 -60.000 10.0 3 +KM3 sp2_sp3_20 C13 C12 C11 N3 -90.000 20.0 6 +KM3 sp2_sp3_14 C19 C18 C17 N3 -90.000 20.0 6 +KM3 const_43 C15 C16 N4 C12 0.000 0.0 1 +KM3 const_sp2_sp2_5 C13 C12 N4 C16 0.000 0.0 1 +KM3 const_19 C14 C15 C16 N4 0.000 0.0 1 +KM3 const_22 H30 C15 C16 H29 0.000 0.0 1 +KM3 const_15 C13 C14 C15 C16 0.000 0.0 1 +KM3 const_18 H31 C14 C15 H30 0.000 0.0 1 +KM3 const_11 C12 C13 C14 C15 0.000 0.0 1 +KM3 const_14 H32 C13 C14 H31 0.000 0.0 1 +KM3 const_sp2_sp2_7 N4 C12 C13 C14 0.000 0.0 1 +KM3 const_10 C11 C12 C13 H32 0.000 0.0 1 +KM3 const_23 C19 C18 N5 C22 0.000 0.0 1 +KM3 const_41 C21 C22 N5 C18 0.000 0.0 1 +KM3 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 +KM3 const_25 N5 C18 C19 C20 0.000 0.0 1 +KM3 const_28 C17 C18 C19 H36 0.000 0.0 1 +KM3 const_37 C20 C21 C22 N5 0.000 0.0 1 +KM3 const_40 H34 C21 C22 H33 0.000 0.0 1 +KM3 const_33 C19 C20 C21 C22 0.000 0.0 1 +KM3 const_36 H35 C20 C21 H34 0.000 0.0 1 +KM3 const_29 C18 C19 C20 C21 0.000 0.0 1 +KM3 const_32 H36 C19 C20 H35 0.000 0.0 1 +KM3 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 +KM3 sp3_sp3_25 C6 C10 C8 C7 60.000 10.0 3 +KM3 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 +KM3 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 +KM3 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 +KM3 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 +KM3 sp3_sp3_106 C4 C5 C6 C10 180.000 10.0 3 +KM3 sp3_sp3_97 C3 C4 C5 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +KM3 chir_1 C10 N2 C6 C8 positive +KM3 chir_2 C8 N1 C7 C10 negative +KM3 chir_3 C6 S1 C10 C5 positive +KM3 chir_4 N3 C17 C11 C23 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KM3 plan-1 C11 0.020 +KM3 plan-1 C12 0.020 +KM3 plan-1 C13 0.020 +KM3 plan-1 C14 0.020 +KM3 plan-1 C15 0.020 +KM3 plan-1 C16 0.020 +KM3 plan-1 H29 0.020 +KM3 plan-1 H30 0.020 +KM3 plan-1 H31 0.020 +KM3 plan-1 H32 0.020 +KM3 plan-1 N4 0.020 +KM3 plan-2 C17 0.020 +KM3 plan-2 C18 0.020 +KM3 plan-2 C19 0.020 +KM3 plan-2 C20 0.020 +KM3 plan-2 C21 0.020 +KM3 plan-2 C22 0.020 +KM3 plan-2 H33 0.020 +KM3 plan-2 H34 0.020 +KM3 plan-2 H35 0.020 +KM3 plan-2 H36 0.020 +KM3 plan-2 N5 0.020 +KM3 plan-3 C9 0.020 +KM3 plan-3 N1 0.020 +KM3 plan-3 N2 0.020 +KM3 plan-3 O3 0.020 +KM3 plan-4 C8 0.020 +KM3 plan-4 C9 0.020 +KM3 plan-4 H1 0.020 +KM3 plan-4 N1 0.020 +KM3 plan-5 C10 0.020 +KM3 plan-5 C9 0.020 +KM3 plan-5 H2 0.020 +KM3 plan-5 N2 0.020 +KM3 plan-6 C01 0.020 +KM3 plan-6 C2 0.020 +KM3 plan-6 N6 0.020 +KM3 plan-6 O1 0.020 +KM3 plan-7 C01 0.020 +KM3 plan-7 C24 0.020 +KM3 plan-7 H18 0.020 +KM3 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KM3 ring-1 C9 NO +KM3 ring-1 N1 NO +KM3 ring-1 N2 NO +KM3 ring-1 C10 NO +KM3 ring-1 C8 NO +KM3 ring-2 N4 YES +KM3 ring-2 C16 YES +KM3 ring-2 C15 YES +KM3 ring-2 C14 YES +KM3 ring-2 C13 YES +KM3 ring-2 C12 YES +KM3 ring-3 N5 YES +KM3 ring-3 C18 YES +KM3 ring-3 C22 YES +KM3 ring-3 C21 YES +KM3 ring-3 C20 YES +KM3 ring-3 C19 YES +KM3 ring-4 C10 NO +KM3 ring-4 C8 NO +KM3 ring-4 C7 NO +KM3 ring-4 S1 NO +KM3 ring-4 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KM3 acedrg 290 "dictionary generator" +KM3 acedrg_database 12 "data source" +KM3 rdkit 2019.09.1 "Chemoinformatics tool" +KM3 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KM3 servalcat 0.4.62 'optimization tool' diff --git a/k/KQB.cif b/k/KQB.cif new file mode 100644 index 0000000000..ae94d49f16 --- /dev/null +++ b/k/KQB.cif @@ -0,0 +1,92 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KQB KQB "trifluoromagnesate monohydrate" NON-POLYMER 6 4 . + +data_comp_KQB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KQB MG1 MG1 MG MG 3.00 -4.656 0.852 -8.231 +KQB O1 O1 O OH2 0 -6.493 1.780 -8.010 +KQB F1 F1 F F -1 -3.995 2.432 -9.375 +KQB F2 F2 F F -1 -2.829 -0.073 -8.452 +KQB F3 F3 F F -1 -5.317 -0.728 -7.087 +KQB H1 H1 H H 0 -7.088 1.193 -7.795 +KQB H2 H2 H H 0 -6.450 2.352 -7.365 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KQB O1 O(H)2 +KQB F1 F +KQB F2 F +KQB F3 F +KQB H1 H(OH) +KQB H2 H(OH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KQB O1 MG1 SING n 2.07 0.04 2.07 0.04 +KQB F1 MG1 SING n 2.06 0.12 2.06 0.12 +KQB MG1 F2 SING n 2.06 0.12 2.06 0.12 +KQB MG1 F3 SING n 2.06 0.12 2.06 0.12 +KQB O1 H1 SINGLE n 0.972 0.0180 0.863 0.0200 +KQB O1 H2 SINGLE n 0.972 0.0180 0.863 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KQB MG1 O1 H1 109.47 5.0 +KQB MG1 O1 H2 109.47 5.0 +KQB H1 O1 H2 107.391 3.00 +KQB F3 MG1 O1 90.0 5.0 +KQB F3 MG1 F1 180.0 5.0 +KQB F3 MG1 F2 90.0 5.0 +KQB O1 MG1 F1 90.0 5.0 +KQB O1 MG1 F2 180.0 5.0 +KQB F1 MG1 F2 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KQB acedrg 289 "dictionary generator" +KQB acedrg_database 12 "data source" +KQB rdkit 2019.09.1 "Chemoinformatics tool" +KQB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KQB servalcat 0.4.62 'optimization tool' diff --git a/k/KYS.cif b/k/KYS.cif index 771de16e36..be9728cb57 100644 --- a/k/KYS.cif +++ b/k/KYS.cif @@ -7,86 +7,88 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KYS KYS 'N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}' NON-POLYMER 68 37 . +KYS KYS . NON-POLYMER 67 36 . data_comp_KYS + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KYS CL2 CL CL 0.000 28.477 28.023 -17.394 -KYS RU1 RU RU 0.000 26.644 29.231 -18.100 -KYS C5 C CH1 0.000 25.152 30.774 -18.445 -KYS H5 H H 0.000 24.089 30.498 -18.470 -KYS C10 C CH1 0.000 25.917 30.635 -19.595 -KYS H10 H H 0.000 25.459 30.267 -20.524 -KYS C9 C CH1 0.000 27.396 30.733 -19.477 -KYS H9 H H 0.000 28.033 30.432 -20.320 -KYS C8 C CH1 0.000 27.961 30.959 -18.232 -KYS H8 H H 0.000 29.043 30.821 -18.100 -KYS C7 C CH1 0.000 27.150 31.098 -17.108 -KYS H7 H H 0.000 27.610 31.065 -16.110 -KYS C6 C CH1 0.000 25.766 31.011 -17.217 -KYS H6 H H 0.000 25.170 30.906 -16.300 -KYS N27 N NH1 0.000 26.530 27.645 -19.508 -KYS HN27 H H 0.000 27.283 27.282 -20.075 -KYS C29 C CH2 0.000 25.142 27.184 -19.491 -KYS H291 H H 0.000 25.027 26.289 -20.106 -KYS H292 H H 0.000 24.473 27.965 -19.858 -KYS C28 C CH2 0.000 24.792 26.852 -18.029 -KYS H281 H H 0.000 25.235 25.883 -17.790 -KYS H282 H H 0.000 23.705 26.783 -17.952 -KYS N26 N NT 0.000 25.295 27.879 -17.074 -KYS S30 S ST 0.000 25.766 27.123 -15.688 -KYS O31 O OS 0.000 26.134 28.170 -14.712 -KYS O32 O OS 0.000 26.898 26.189 -15.883 -KYS C33 C CR6 0.000 24.477 26.293 -15.214 -KYS C23 C CR16 0.000 23.536 26.869 -14.590 -KYS H23 H H 0.000 23.621 27.924 -14.360 -KYS C22 C CR16 0.000 22.424 26.194 -14.204 -KYS H22 H H 0.000 21.661 26.735 -13.657 -KYS C24 C CR16 0.000 24.312 24.970 -15.502 -KYS H24 H H 0.000 25.086 24.443 -16.047 -KYS C20 C CR16 0.000 23.197 24.305 -15.118 -KYS H20 H H 0.000 23.084 23.252 -15.347 -KYS C21 C CR6 0.000 22.228 24.961 -14.449 -KYS N19 N NH1 0.000 21.075 24.376 -14.027 -KYS HN19 H H 0.000 21.111 23.533 -13.473 -KYS C39 C C 0.000 19.889 24.919 -14.347 -KYS O41 O O 0.000 19.777 25.932 -15.038 -KYS C40 C CH2 0.000 18.612 24.306 -13.798 -KYS H401 H H 0.000 18.886 23.566 -13.043 -KYS H402 H H 0.000 18.091 23.810 -14.620 -KYS C45 C CH2 0.000 17.691 25.364 -13.170 -KYS H451 H H 0.000 16.756 24.876 -12.887 -KYS H452 H H 0.000 17.488 26.128 -13.923 -KYS C46 C CH2 0.000 18.322 26.015 -11.937 -KYS H461 H H 0.000 19.275 26.446 -12.250 -KYS H462 H H 0.000 18.505 25.222 -11.209 -KYS C47 C CH2 0.000 17.454 27.100 -11.303 -KYS H471 H H 0.000 16.510 26.633 -11.016 -KYS H472 H H 0.000 17.267 27.854 -12.070 -KYS C48 C CH1 0.000 18.092 27.763 -10.076 -KYS H48 H H 0.000 19.161 27.913 -10.284 -KYS S52 S S2 0.000 17.947 26.757 -8.615 -KYS C51 C CH2 0.000 18.542 28.150 -7.694 -KYS H512 H H 0.000 19.615 28.286 -7.843 -KYS H511 H H 0.000 18.336 28.029 -6.628 -KYS C49 C CH1 0.000 17.483 29.119 -9.698 -KYS H49 H H 0.000 17.897 29.921 -10.325 -KYS C50 C CH1 0.000 17.796 29.368 -8.222 -KYS H50 H H 0.000 18.391 30.283 -8.093 -KYS N55 N NH1 0.000 16.488 29.512 -7.630 -KYS HN55 H H 0.000 16.343 29.702 -6.649 -KYS N53 N NH1 0.000 16.031 29.156 -9.707 -KYS HN53 H H 0.000 15.481 29.032 -10.545 -KYS C54 C C 0.000 15.490 29.370 -8.501 -KYS O56 O O 0.000 14.294 29.446 -8.237 +KYS RU1 RU1 RU RU 3.00 26.947 29.172 -18.097 +KYS O56 O56 O O 0 14.545 29.653 -7.581 +KYS C54 C54 C CR5 0 15.703 29.495 -7.995 +KYS N55 N55 N NH1 0 16.826 29.595 -7.262 +KYS C50 C50 C CH1 0 18.027 29.298 -8.011 +KYS C51 C51 C CH2 0 18.708 28.002 -7.568 +KYS S52 S52 S S2 0 18.024 26.693 -8.577 +KYS N53 N53 N NH1 0 16.059 29.202 -9.260 +KYS C49 C49 C CH1 0 17.492 29.132 -9.458 +KYS C48 C48 C CH1 0 18.051 27.784 -10.032 +KYS C47 C47 C CH2 0 17.352 27.155 -11.242 +KYS C46 C46 C CH2 0 18.113 26.036 -11.964 +KYS C45 C45 C CH2 0 17.406 25.479 -13.209 +KYS C40 C40 C CH2 0 18.188 24.454 -14.028 +KYS C39 C39 C C 0 19.328 25.054 -14.832 +KYS O41 O41 O O 0 19.102 25.825 -15.773 +KYS N19 N19 N NH1 0 20.592 24.737 -14.415 +KYS C21 C21 C CR6 0 21.848 25.333 -14.717 +KYS C22 C22 C CR16 0 21.984 26.652 -15.150 +KYS C23 C23 C CR16 0 23.227 27.173 -15.440 +KYS C20 C20 C CR16 0 22.989 24.535 -14.635 +KYS C24 C24 C CR16 0 24.233 25.050 -14.935 +KYS C33 C33 C CR6 0 24.356 26.374 -15.338 +KYS S30 S30 S S3 0 25.939 27.060 -15.738 +KYS O31 O31 O O 0 26.114 28.249 -14.945 +KYS O32 O32 O O 0 26.940 26.028 -15.630 +KYS N26 N26 N N -1 25.911 27.523 -17.289 +KYS CL2 CL2 CL CL -1 28.893 28.204 -17.079 +KYS C6 C6 C CR16 0 25.755 30.709 -17.117 +KYS C7 C7 C CR16 0 27.100 31.042 -16.967 +KYS C8 C8 C CR16 0 27.925 31.128 -18.087 +KYS C9 C9 C CR16 0 27.402 30.896 -19.358 +KYS C10 C10 C CR16 0 26.054 30.563 -19.510 +KYS C5 C5 C CR16 0 25.228 30.468 -18.390 +KYS C28 C28 C CH2 0 25.412 26.650 -18.350 +KYS C29 C29 C CH2 0 25.948 27.028 -19.694 +KYS N27 N27 N NH1 -1 27.210 27.718 -19.581 +KYS HN55 HN55 H H 0 16.812 29.804 -6.425 +KYS H50 H50 H H 0 18.658 30.055 -7.957 +KYS H511 H511 H H 0 18.530 27.828 -6.610 +KYS H512 H512 H H 0 19.687 28.064 -7.701 +KYS HN53 HN53 H H 0 15.469 29.090 -9.880 +KYS H49 H49 H H 0 17.786 29.889 -10.019 +KYS H48 H48 H H 0 19.008 27.936 -10.281 +KYS H471 H471 H H 0 17.162 27.866 -11.891 +KYS H472 H472 H H 0 16.489 26.797 -10.943 +KYS H461 H461 H H 0 18.263 25.296 -11.337 +KYS H462 H462 H H 0 18.997 26.374 -12.232 +KYS H451 H451 H H 0 17.177 26.233 -13.798 +KYS H452 H452 H H 0 16.561 25.069 -12.924 +KYS H401 H401 H H 0 17.569 24.013 -14.649 +KYS H402 H402 H H 0 18.538 23.763 -13.424 +KYS HN19 HN19 H H 0 20.664 24.026 -13.896 +KYS H22 H22 H H 0 21.228 27.203 -15.208 +KYS H23 H23 H H 0 23.306 28.065 -15.715 +KYS H20 H20 H H 0 22.911 23.640 -14.361 +KYS H24 H24 H H 0 24.990 24.504 -14.865 +KYS H6 H6 H H 0 25.197 30.647 -16.358 +KYS H7 H7 H H 0 27.454 31.201 -16.106 +KYS H8 H8 H H 0 28.835 31.355 -17.986 +KYS H9 H9 H H 0 27.962 30.956 -20.116 +KYS H10 H10 H H 0 25.702 30.401 -20.371 +KYS H5 H5 H H 0 24.316 30.246 -18.491 +KYS H281 H281 H H 0 24.446 26.690 -18.365 +KYS H282 H282 H H 0 25.659 25.736 -18.152 +KYS H291 H291 H H 0 25.304 27.567 -20.164 +KYS H292 H292 H H 0 26.033 26.245 -20.246 +KYS HN27 HN27 H H 0 27.890 27.201 -19.379 loop_ _chem_comp_tree.comp_id @@ -94,171 +96,244 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -KYS CL2 n/a RU1 START -KYS RU1 CL2 N27 . -KYS C5 RU1 C6 . -KYS H5 C5 . . -KYS C10 C5 C9 . -KYS H10 C10 . . -KYS C9 C10 C8 . -KYS H9 C9 . . -KYS C8 C9 C7 . -KYS H8 C8 . . -KYS C7 C8 H7 . -KYS H7 C7 . . -KYS C6 C5 H6 . -KYS H6 C6 . . -KYS N27 RU1 C29 . -KYS HN27 N27 . . -KYS C29 N27 C28 . -KYS H291 C29 . . -KYS H292 C29 . . -KYS C28 C29 N26 . -KYS H281 C28 . . -KYS H282 C28 . . -KYS N26 C28 S30 . -KYS S30 N26 C33 . -KYS O31 S30 . . -KYS O32 S30 . . -KYS C33 S30 C24 . -KYS C23 C33 C22 . -KYS H23 C23 . . -KYS C22 C23 H22 . -KYS H22 C22 . . -KYS C24 C33 C20 . -KYS H24 C24 . . -KYS C20 C24 C21 . -KYS H20 C20 . . -KYS C21 C20 N19 . -KYS N19 C21 C39 . -KYS HN19 N19 . . -KYS C39 N19 C40 . -KYS O41 C39 . . -KYS C40 C39 C45 . -KYS H401 C40 . . -KYS H402 C40 . . -KYS C45 C40 C46 . -KYS H451 C45 . . -KYS H452 C45 . . -KYS C46 C45 C47 . -KYS H461 C46 . . -KYS H462 C46 . . -KYS C47 C46 C48 . -KYS H471 C47 . . -KYS H472 C47 . . -KYS C48 C47 C49 . -KYS H48 C48 . . -KYS S52 C48 C51 . -KYS C51 S52 H511 . -KYS H512 C51 . . -KYS H511 C51 . . -KYS C49 C48 N53 . -KYS H49 C49 . . -KYS C50 C49 N55 . -KYS H50 C50 . . -KYS N55 C50 HN55 . -KYS HN55 N55 . . -KYS N53 C49 C54 . -KYS HN53 N53 . . -KYS C54 N53 O56 . -KYS O56 C54 . END -KYS C54 N55 . ADD -KYS C50 C51 . ADD -KYS C21 C22 . ADD -KYS N26 RU1 . ADD -KYS RU1 C6 . ADD -KYS RU1 C7 . ADD -KYS RU1 C8 . ADD -KYS RU1 C9 . ADD -KYS RU1 C10 . ADD -KYS C6 C7 . ADD +KYS CL2 n/a RU1 START +KYS RU1 CL2 N27 . +KYS C5 RU1 C6 . +KYS H5 C5 . . +KYS C10 C5 C9 . +KYS H10 C10 . . +KYS C9 C10 C8 . +KYS H9 C9 . . +KYS C8 C9 C7 . +KYS H8 C8 . . +KYS C7 C8 H7 . +KYS H7 C7 . . +KYS C6 C5 H6 . +KYS H6 C6 . . +KYS N27 RU1 C29 . +KYS HN27 N27 . . +KYS C29 N27 C28 . +KYS H291 C29 . . +KYS H292 C29 . . +KYS C28 C29 N26 . +KYS H281 C28 . . +KYS H282 C28 . . +KYS N26 C28 S30 . +KYS S30 N26 C33 . +KYS O31 S30 . . +KYS O32 S30 . . +KYS C33 S30 C24 . +KYS C23 C33 C22 . +KYS H23 C23 . . +KYS C22 C23 H22 . +KYS H22 C22 . . +KYS C24 C33 C20 . +KYS H24 C24 . . +KYS C20 C24 C21 . +KYS H20 C20 . . +KYS C21 C20 N19 . +KYS N19 C21 C39 . +KYS HN19 N19 . . +KYS C39 N19 C40 . +KYS O41 C39 . . +KYS C40 C39 C45 . +KYS H401 C40 . . +KYS H402 C40 . . +KYS C45 C40 C46 . +KYS H451 C45 . . +KYS H452 C45 . . +KYS C46 C45 C47 . +KYS H461 C46 . . +KYS H462 C46 . . +KYS C47 C46 C48 . +KYS H471 C47 . . +KYS H472 C47 . . +KYS C48 C47 C49 . +KYS H48 C48 . . +KYS S52 C48 C51 . +KYS C51 S52 H511 . +KYS H512 C51 . . +KYS H511 C51 . . +KYS C49 C48 N53 . +KYS H49 C49 . . +KYS C50 C49 N55 . +KYS H50 C50 . . +KYS N55 C50 HN55 . +KYS HN55 N55 . . +KYS N53 C49 C54 . +KYS HN53 N53 . . +KYS C54 N53 O56 . +KYS O56 C54 . END +KYS C54 N55 . ADD +KYS C50 C51 . ADD +KYS C21 C22 . ADD +KYS N26 RU1 . ADD +KYS RU1 C6 . ADD +KYS RU1 C7 . ADD +KYS RU1 C8 . ADD +KYS RU1 C9 . ADD +KYS RU1 C10 . ADD +KYS C6 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KYS O56 O(C[5]N[5]2) +KYS C54 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +KYS N55 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +KYS C50 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +KYS C51 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +KYS S52 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +KYS N53 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +KYS C49 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +KYS C48 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +KYS C47 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +KYS C46 C(CC[5]HH)(CCHH)(H)2 +KYS C45 C(CCHH)2(H)2 +KYS C40 C(CCHH)(CNO)(H)2 +KYS C39 C(NC[6a]H)(CCHH)(O) +KYS O41 O(CCN) +KYS N19 N(C[6a]C[6a]2)(CCO)(H) +KYS C21 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +KYS C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +KYS C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +KYS C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<4>} +KYS C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>} +KYS C33 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +KYS S30 S(C[6a]C[6a]2)(NC)(O)2 +KYS O31 O(SC[6a]NO) +KYS O32 O(SC[6a]NO) +KYS N26 N(SC[6a]OO)(CCHH) +KYS CL2 Cl +KYS C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C7 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +KYS C28 C(CHHN)(NS)(H)2 +KYS C29 C(CHHN)(NH)(H)2 +KYS N27 N(CCHH)(H) +KYS HN55 H(N[5]C[5,5]C[5]) +KYS H50 H(C[5,5]C[5,5]C[5]N[5]) +KYS H511 H(C[5]C[5,5]S[5]H) +KYS H512 H(C[5]C[5,5]S[5]H) +KYS HN53 H(N[5]C[5,5]C[5]) +KYS H49 H(C[5,5]C[5,5]C[5]N[5]) +KYS H48 H(C[5]C[5,5]S[5]C) +KYS H471 H(CC[5]CH) +KYS H472 H(CC[5]CH) +KYS H461 H(CCCH) +KYS H462 H(CCCH) +KYS H451 H(CCCH) +KYS H452 H(CCCH) +KYS H401 H(CCCH) +KYS H402 H(CCCH) +KYS HN19 H(NC[6a]C) +KYS H22 H(C[6a]C[6a]2) +KYS H23 H(C[6a]C[6a]2) +KYS H20 H(C[6a]C[6a]2) +KYS H24 H(C[6a]C[6a]2) +KYS H6 H(C[6a]C[6a]2) +KYS H7 H(C[6a]C[6a]2) +KYS H8 H(C[6a]C[6a]2) +KYS H9 H(C[6a]C[6a]2) +KYS H10 H(C[6a]C[6a]2) +KYS H5 H(C[6a]C[6a]2) +KYS H281 H(CCHN) +KYS H282 H(CCHN) +KYS H291 H(CCHN) +KYS H292 H(CCHN) +KYS HN27 H(NC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KYS O56 C54 double 1.220 0.020 1.220 0.020 -KYS C54 N53 single 1.330 0.020 1.330 0.020 -KYS C54 N55 single 1.330 0.020 1.330 0.020 -KYS N55 C50 single 1.450 0.020 1.450 0.020 -KYS HN55 N55 single 1.016 0.010 0.899 0.007 -KYS C50 C49 single 1.524 0.020 1.524 0.020 -KYS C50 C51 single 1.524 0.020 1.524 0.020 -KYS H50 C50 single 1.089 0.010 0.989 0.005 -KYS C51 S52 single 1.762 0.020 1.762 0.020 -KYS H511 C51 single 1.089 0.010 0.989 0.005 -KYS H512 C51 single 1.089 0.010 0.989 0.005 -KYS S52 C48 single 1.765 0.020 1.765 0.020 -KYS N53 C49 single 1.450 0.020 1.450 0.020 -KYS HN53 N53 single 1.016 0.010 0.899 0.007 -KYS C49 C48 single 1.524 0.020 1.524 0.020 -KYS H49 C49 single 1.089 0.010 0.989 0.005 -KYS C48 C47 single 1.524 0.020 1.524 0.020 -KYS H48 C48 single 1.089 0.010 0.989 0.005 -KYS C47 C46 single 1.524 0.020 1.524 0.020 -KYS H471 C47 single 1.089 0.010 0.989 0.005 -KYS H472 C47 single 1.089 0.010 0.989 0.005 -KYS C46 C45 single 1.524 0.020 1.524 0.020 -KYS H461 C46 single 1.089 0.010 0.989 0.005 -KYS H462 C46 single 1.089 0.010 0.989 0.005 -KYS C45 C40 single 1.524 0.020 1.524 0.020 -KYS H451 C45 single 1.089 0.010 0.989 0.005 -KYS H452 C45 single 1.089 0.010 0.989 0.005 -KYS C40 C39 single 1.510 0.020 1.510 0.020 -KYS H401 C40 single 1.089 0.010 0.989 0.005 -KYS H402 C40 single 1.089 0.010 0.989 0.005 -KYS O41 C39 double 1.220 0.020 1.220 0.020 -KYS C39 N19 single 1.330 0.020 1.330 0.020 -KYS N19 C21 single 1.350 0.020 1.350 0.020 -KYS HN19 N19 single 1.016 0.010 0.899 0.007 -KYS C21 C20 double 1.390 0.020 1.390 0.020 -KYS C21 C22 single 1.390 0.020 1.390 0.020 -KYS C22 C23 double 1.390 0.020 1.390 0.020 -KYS H22 C22 single 1.082 0.013 0.975 0.010 -KYS C23 C33 single 1.390 0.020 1.390 0.020 -KYS H23 C23 single 1.082 0.013 0.975 0.010 -KYS C20 C24 single 1.390 0.020 1.390 0.020 -KYS H20 C20 single 1.082 0.013 0.975 0.010 -KYS C24 C33 double 1.390 0.020 1.390 0.020 -KYS H24 C24 single 1.082 0.013 0.975 0.010 -KYS C33 S30 single 1.595 0.020 1.595 0.020 -KYS S30 N26 single 1.610 0.020 1.610 0.020 -KYS O32 S30 double 1.436 0.020 1.436 0.020 -KYS O31 S30 double 1.436 0.020 1.436 0.020 -KYS N26 RU1 single 2.168 0.020 2.168 0.020 -KYS N26 C28 single 1.469 0.020 1.469 0.020 -KYS RU1 C10 single 2.176 0.020 2.176 0.020 -KYS N27 RU1 single 2.124 0.020 2.124 0.020 -KYS RU1 C9 single 2.172 0.020 2.172 0.020 -KYS C5 RU1 single 2.174 0.020 2.174 0.020 -KYS RU1 C8 single 2.177 0.020 2.177 0.020 -KYS RU1 CL2 single 2.306 0.020 2.306 0.020 -KYS RU1 C6 single 2.172 0.020 2.172 0.020 -KYS RU1 C7 single 2.174 0.020 2.174 0.020 -KYS C6 C5 single 1.524 0.020 1.524 0.020 -KYS C6 C7 double 1.524 0.020 1.524 0.020 -KYS H6 C6 single 1.089 0.010 0.989 0.005 -KYS C7 C8 single 1.524 0.020 1.524 0.020 -KYS H7 C7 single 1.089 0.010 0.989 0.005 -KYS C8 C9 double 1.524 0.020 1.524 0.020 -KYS H8 C8 single 1.089 0.010 0.989 0.005 -KYS C9 C10 single 1.524 0.020 1.524 0.020 -KYS H9 C9 single 1.089 0.010 0.989 0.005 -KYS C10 C5 double 1.524 0.020 1.524 0.020 -KYS H10 C10 single 1.089 0.010 0.989 0.005 -KYS H5 C5 single 1.089 0.010 0.989 0.005 -KYS C28 C29 single 1.524 0.020 1.524 0.020 -KYS H281 C28 single 1.089 0.010 0.989 0.005 -KYS H282 C28 single 1.089 0.010 0.989 0.005 -KYS C29 N27 single 1.450 0.020 1.450 0.020 -KYS H291 C29 single 1.089 0.010 0.989 0.005 -KYS H292 C29 single 1.089 0.010 0.989 0.005 -KYS HN27 N27 single 1.036 0.016 0.914 0.007 +KYS N26 RU1 SING n 2.1 0.03 2.1 0.03 +KYS RU1 C10 SING n 2.19 0.02 2.19 0.02 +KYS RU1 N27 SING n 2.1 0.03 2.1 0.03 +KYS RU1 C9 SING n 2.2 0.02 2.2 0.02 +KYS RU1 C5 SING n 2.19 0.02 2.19 0.02 +KYS RU1 C8 SING n 2.21 0.03 2.21 0.03 +KYS RU1 CL2 SING n 2.4 0.02 2.4 0.02 +KYS RU1 C6 SING n 2.19 0.02 2.19 0.02 +KYS RU1 C7 SING n 2.21 0.02 2.21 0.02 +KYS O56 C54 DOUBLE n 1.240 0.0100 1.240 0.0100 +KYS C54 N53 SINGLE n 1.346 0.0100 1.346 0.0100 +KYS C54 N55 SINGLE n 1.346 0.0100 1.346 0.0100 +KYS N55 C50 SINGLE n 1.447 0.0100 1.447 0.0100 +KYS C50 C49 SINGLE n 1.547 0.0194 1.547 0.0194 +KYS C50 C51 SINGLE n 1.529 0.0100 1.529 0.0100 +KYS C51 S52 SINGLE n 1.787 0.0200 1.787 0.0200 +KYS S52 C48 SINGLE n 1.818 0.0148 1.818 0.0148 +KYS N53 C49 SINGLE n 1.446 0.0100 1.446 0.0100 +KYS C49 C48 SINGLE n 1.556 0.0200 1.556 0.0200 +KYS C48 C47 SINGLE n 1.519 0.0178 1.519 0.0178 +KYS C47 C46 SINGLE n 1.530 0.0100 1.530 0.0100 +KYS C46 C45 SINGLE n 1.521 0.0200 1.521 0.0200 +KYS C45 C40 SINGLE n 1.517 0.0200 1.517 0.0200 +KYS C40 C39 SINGLE n 1.513 0.0100 1.513 0.0100 +KYS C39 O41 DOUBLE n 1.234 0.0150 1.234 0.0150 +KYS C39 N19 SINGLE n 1.352 0.0131 1.352 0.0131 +KYS N19 C21 SINGLE n 1.414 0.0100 1.414 0.0100 +KYS C21 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +KYS C21 C22 DOUBLE y 1.391 0.0100 1.391 0.0100 +KYS C22 C23 SINGLE y 1.379 0.0100 1.379 0.0100 +KYS C23 C33 DOUBLE y 1.389 0.0100 1.389 0.0100 +KYS C20 C24 DOUBLE y 1.379 0.0100 1.379 0.0100 +KYS C24 C33 SINGLE y 1.389 0.0100 1.389 0.0100 +KYS C33 S30 SINGLE n 1.767 0.0100 1.767 0.0100 +KYS S30 N26 SINGLE n 1.610 0.0196 1.610 0.0196 +KYS S30 O32 DOUBLE n 1.441 0.0100 1.441 0.0100 +KYS S30 O31 DOUBLE n 1.441 0.0100 1.441 0.0100 +KYS N26 C28 SINGLE n 1.460 0.0100 1.460 0.0100 +KYS C6 C5 DOUBLE y 1.371 0.0200 1.371 0.0200 +KYS C6 C7 SINGLE y 1.371 0.0200 1.371 0.0200 +KYS C7 C8 DOUBLE y 1.371 0.0200 1.371 0.0200 +KYS C8 C9 SINGLE y 1.371 0.0200 1.371 0.0200 +KYS C9 C10 DOUBLE y 1.371 0.0200 1.371 0.0200 +KYS C10 C5 SINGLE y 1.371 0.0200 1.371 0.0200 +KYS C28 C29 SINGLE n 1.494 0.0200 1.494 0.0200 +KYS C29 N27 SINGLE n 1.443 0.0200 1.443 0.0200 +KYS N55 HN55 SINGLE n 1.013 0.0120 0.863 0.0172 +KYS C50 H50 SINGLE n 1.092 0.0100 0.987 0.0184 +KYS C51 H511 SINGLE n 1.092 0.0100 0.990 0.0100 +KYS C51 H512 SINGLE n 1.092 0.0100 0.990 0.0100 +KYS N53 HN53 SINGLE n 1.013 0.0120 0.863 0.0172 +KYS C49 H49 SINGLE n 1.092 0.0100 0.987 0.0184 +KYS C48 H48 SINGLE n 1.092 0.0100 1.000 0.0100 +KYS C47 H471 SINGLE n 1.092 0.0100 0.980 0.0163 +KYS C47 H472 SINGLE n 1.092 0.0100 0.980 0.0163 +KYS C46 H461 SINGLE n 1.092 0.0100 0.982 0.0163 +KYS C46 H462 SINGLE n 1.092 0.0100 0.982 0.0163 +KYS C45 H451 SINGLE n 1.092 0.0100 0.982 0.0161 +KYS C45 H452 SINGLE n 1.092 0.0100 0.982 0.0161 +KYS C40 H401 SINGLE n 1.092 0.0100 0.981 0.0172 +KYS C40 H402 SINGLE n 1.092 0.0100 0.981 0.0172 +KYS N19 HN19 SINGLE n 1.013 0.0120 0.879 0.0200 +KYS C22 H22 SINGLE n 1.085 0.0150 0.940 0.0200 +KYS C23 H23 SINGLE n 1.085 0.0150 0.937 0.0168 +KYS C20 H20 SINGLE n 1.085 0.0150 0.940 0.0200 +KYS C24 H24 SINGLE n 1.085 0.0150 0.937 0.0168 +KYS C6 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C7 H7 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C8 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C9 H9 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C10 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C5 H5 SINGLE n 1.085 0.0150 0.944 0.0170 +KYS C28 H281 SINGLE n 1.092 0.0100 0.967 0.0100 +KYS C28 H282 SINGLE n 1.092 0.0100 0.967 0.0100 +KYS C29 H291 SINGLE n 1.092 0.0100 0.962 0.0200 +KYS C29 H292 SINGLE n 1.092 0.0100 0.962 0.0200 +KYS N27 HN27 SINGLE n 1.013 0.0120 0.876 0.0200 loop_ _chem_comp_angle.comp_id @@ -267,184 +342,164 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KYS CL2 RU1 C5 165.005 3.000 -KYS CL2 RU1 N27 81.631 3.000 -KYS CL2 RU1 N26 91.320 3.000 -KYS CL2 RU1 C6 128.761 3.000 -KYS CL2 RU1 C7 97.191 3.000 -KYS CL2 RU1 C8 87.334 3.000 -KYS CL2 RU1 C9 106.329 3.000 -KYS CL2 RU1 C10 144.482 3.000 -KYS C5 RU1 N27 112.829 3.000 -KYS N26 RU1 C6 93.849 3.000 -KYS N26 RU1 C7 117.675 3.000 -KYS C6 RU1 C7 41.054 3.000 -KYS N26 RU1 C8 154.190 3.000 -KYS C6 RU1 C8 67.586 3.000 -KYS C7 RU1 C8 41.011 3.000 -KYS N26 RU1 C9 161.207 3.000 -KYS C6 RU1 C9 80.270 3.000 -KYS C7 RU1 C9 67.344 3.000 -KYS C8 RU1 C9 41.030 3.000 -KYS N26 RU1 C10 121.307 3.000 -KYS C6 RU1 C10 67.389 3.000 -KYS C7 RU1 C10 80.627 3.000 -KYS C8 RU1 C10 69.406 3.000 -KYS C9 RU1 C10 41.037 3.000 -KYS C5 RU1 N26 95.203 3.000 -KYS N27 RU1 N26 79.319 3.000 -KYS C5 RU1 C6 41.054 3.000 -KYS N27 RU1 C6 149.279 3.000 -KYS C5 RU1 C7 67.827 3.000 -KYS N27 RU1 C7 163.007 3.000 -KYS C5 RU1 C8 80.919 3.000 -KYS N27 RU1 C8 125.810 3.000 -KYS C5 RU1 C9 69.279 3.000 -KYS N27 RU1 C9 96.586 3.000 -KYS C5 RU1 C10 41.018 3.000 -KYS N27 RU1 C10 90.482 3.000 -KYS RU1 C5 H5 109.500 3.000 -KYS RU1 C5 C10 69.562 3.000 -KYS RU1 C5 C6 69.417 3.000 -KYS H5 C5 C10 108.340 3.000 -KYS H5 C5 C6 108.340 3.000 -KYS C10 C5 C6 111.000 3.000 -KYS C5 C10 H10 108.340 3.000 -KYS C5 C10 C9 111.000 3.000 -KYS C5 C10 RU1 69.419 3.000 -KYS H10 C10 C9 108.340 3.000 -KYS H10 C10 RU1 109.500 3.000 -KYS C9 C10 RU1 69.343 3.000 -KYS C10 C9 H9 108.340 3.000 -KYS C10 C9 C8 111.000 3.000 -KYS C10 C9 RU1 69.620 3.000 -KYS H9 C9 C8 108.340 3.000 -KYS H9 C9 RU1 109.500 3.000 -KYS C8 C9 RU1 69.649 3.000 -KYS C9 C8 H8 108.340 3.000 -KYS C9 C8 C7 111.000 3.000 -KYS C9 C8 RU1 69.321 3.000 -KYS H8 C8 C7 108.340 3.000 -KYS H8 C8 RU1 109.500 3.000 -KYS C7 C8 RU1 69.396 3.000 -KYS C8 C7 H7 108.340 3.000 -KYS C8 C7 RU1 69.592 3.000 -KYS C8 C7 C6 111.000 3.000 -KYS RU1 C7 C6 69.418 3.000 -KYS H7 C7 RU1 109.500 3.000 -KYS H7 C7 C6 108.340 3.000 -KYS C5 C6 H6 108.340 3.000 -KYS C5 C6 RU1 69.529 3.000 -KYS C5 C6 C7 111.000 3.000 -KYS RU1 C6 C7 69.528 3.000 -KYS H6 C6 RU1 109.500 3.000 -KYS H6 C6 C7 108.340 3.000 -KYS RU1 N27 HN27 120.000 3.000 -KYS RU1 N27 C29 120.000 3.000 -KYS HN27 N27 C29 118.500 3.000 -KYS N27 C29 H291 109.470 3.000 -KYS N27 C29 H292 109.470 3.000 -KYS N27 C29 C28 112.000 3.000 -KYS H291 C29 H292 107.900 3.000 -KYS H291 C29 C28 109.470 3.000 -KYS H292 C29 C28 109.470 3.000 -KYS C29 C28 H281 109.470 3.000 -KYS C29 C28 H282 109.470 3.000 -KYS C29 C28 N26 109.470 3.000 -KYS H281 C28 H282 107.900 3.000 -KYS H281 C28 N26 109.470 3.000 -KYS H282 C28 N26 109.470 3.000 -KYS C28 N26 S30 109.500 3.000 -KYS C28 N26 RU1 109.500 3.000 -KYS S30 N26 RU1 109.500 3.000 -KYS N26 S30 O31 109.500 3.000 -KYS N26 S30 O32 109.500 3.000 -KYS N26 S30 C33 109.500 3.000 -KYS O31 S30 O32 109.500 3.000 -KYS O31 S30 C33 109.500 3.000 -KYS O32 S30 C33 109.500 3.000 -KYS S30 C33 C23 120.000 3.000 -KYS S30 C33 C24 120.000 3.000 -KYS C23 C33 C24 120.000 3.000 -KYS C33 C23 H23 120.000 3.000 -KYS C33 C23 C22 120.000 3.000 -KYS H23 C23 C22 120.000 3.000 -KYS C23 C22 H22 120.000 3.000 -KYS C23 C22 C21 120.000 3.000 -KYS H22 C22 C21 120.000 3.000 -KYS C33 C24 H24 120.000 3.000 -KYS C33 C24 C20 120.000 3.000 -KYS H24 C24 C20 120.000 3.000 -KYS C24 C20 H20 120.000 3.000 -KYS C24 C20 C21 120.000 3.000 -KYS H20 C20 C21 120.000 3.000 -KYS C20 C21 N19 120.000 3.000 -KYS C20 C21 C22 120.000 3.000 -KYS N19 C21 C22 120.000 3.000 -KYS C21 N19 HN19 120.000 3.000 -KYS C21 N19 C39 120.000 3.000 -KYS HN19 N19 C39 120.000 3.000 -KYS N19 C39 O41 123.000 3.000 -KYS N19 C39 C40 116.500 3.000 -KYS O41 C39 C40 120.500 3.000 -KYS C39 C40 H401 109.470 3.000 -KYS C39 C40 H402 109.470 3.000 -KYS C39 C40 C45 109.470 3.000 -KYS H401 C40 H402 107.900 3.000 -KYS H401 C40 C45 109.470 3.000 -KYS H402 C40 C45 109.470 3.000 -KYS C40 C45 H451 109.470 3.000 -KYS C40 C45 H452 109.470 3.000 -KYS C40 C45 C46 111.000 3.000 -KYS H451 C45 H452 107.900 3.000 -KYS H451 C45 C46 109.470 3.000 -KYS H452 C45 C46 109.470 3.000 -KYS C45 C46 H461 109.470 3.000 -KYS C45 C46 H462 109.470 3.000 -KYS C45 C46 C47 111.000 3.000 -KYS H461 C46 H462 107.900 3.000 -KYS H461 C46 C47 109.470 3.000 -KYS H462 C46 C47 109.470 3.000 -KYS C46 C47 H471 109.470 3.000 -KYS C46 C47 H472 109.470 3.000 -KYS C46 C47 C48 111.000 3.000 -KYS H471 C47 H472 107.900 3.000 -KYS H471 C47 C48 109.470 3.000 -KYS H472 C47 C48 109.470 3.000 -KYS C47 C48 H48 108.340 3.000 -KYS C47 C48 S52 109.500 3.000 -KYS C47 C48 C49 111.000 3.000 -KYS H48 C48 S52 109.500 3.000 -KYS H48 C48 C49 108.340 3.000 -KYS S52 C48 C49 109.500 3.000 -KYS C48 S52 C51 87.420 3.000 -KYS S52 C51 H512 109.500 3.000 -KYS S52 C51 H511 109.500 3.000 -KYS S52 C51 C50 109.500 3.000 -KYS H512 C51 H511 107.900 3.000 -KYS H512 C51 C50 109.470 3.000 -KYS H511 C51 C50 109.470 3.000 -KYS C48 C49 H49 108.340 3.000 -KYS C48 C49 C50 111.000 3.000 -KYS C48 C49 N53 110.000 3.000 -KYS H49 C49 C50 108.340 3.000 -KYS H49 C49 N53 108.550 3.000 -KYS C50 C49 N53 110.000 3.000 -KYS C49 C50 H50 108.340 3.000 -KYS C49 C50 N55 110.000 3.000 -KYS C49 C50 C51 111.000 3.000 -KYS H50 C50 N55 108.550 3.000 -KYS H50 C50 C51 108.340 3.000 -KYS N55 C50 C51 110.000 3.000 -KYS C50 N55 HN55 118.500 3.000 -KYS C50 N55 C54 121.500 3.000 -KYS HN55 N55 C54 120.000 3.000 -KYS C49 N53 HN53 118.500 3.000 -KYS C49 N53 C54 121.500 3.000 -KYS HN53 N53 C54 120.000 3.000 -KYS N53 C54 O56 123.000 3.000 -KYS N53 C54 N55 120.000 3.000 -KYS O56 C54 N55 123.000 3.000 +KYS RU1 N27 C29 109.47 5.0 +KYS RU1 N27 HN27 109.47 5.0 +KYS O56 C54 N53 125.896 1.55 +KYS O56 C54 N55 125.896 1.55 +KYS N53 C54 N55 108.208 1.50 +KYS C54 N55 C50 113.758 1.58 +KYS C54 N55 HN55 121.984 3.00 +KYS C50 N55 HN55 124.258 3.00 +KYS N55 C50 C49 102.833 1.50 +KYS N55 C50 C51 114.000 3.00 +KYS N55 C50 H50 110.185 1.50 +KYS C49 C50 C51 108.476 3.00 +KYS C49 C50 H50 110.728 1.50 +KYS C51 C50 H50 110.608 1.50 +KYS C50 C51 S52 106.405 3.00 +KYS C50 C51 H511 110.391 1.50 +KYS C50 C51 H512 110.391 1.50 +KYS S52 C51 H511 110.460 1.50 +KYS S52 C51 H512 110.460 1.50 +KYS H511 C51 H512 108.555 1.50 +KYS C51 S52 C48 89.912 3.00 +KYS C54 N53 C49 113.758 1.58 +KYS C54 N53 HN53 121.984 3.00 +KYS C49 N53 HN53 124.258 3.00 +KYS C50 C49 N53 102.833 1.50 +KYS C50 C49 C48 108.461 1.50 +KYS C50 C49 H49 110.728 1.50 +KYS N53 C49 C48 114.000 3.00 +KYS N53 C49 H49 110.185 1.50 +KYS C48 C49 H49 110.742 1.50 +KYS S52 C48 C49 104.439 3.00 +KYS S52 C48 C47 112.468 3.00 +KYS S52 C48 H48 107.905 1.50 +KYS C49 C48 C47 115.638 3.00 +KYS C49 C48 H48 108.008 1.50 +KYS C47 C48 H48 107.958 1.50 +KYS C48 C47 C46 114.367 3.00 +KYS C48 C47 H471 108.636 1.50 +KYS C48 C47 H472 108.636 1.50 +KYS C46 C47 H471 108.645 1.50 +KYS C46 C47 H472 108.645 1.50 +KYS H471 C47 H472 107.591 1.50 +KYS C47 C46 C45 112.579 3.00 +KYS C47 C46 H461 109.093 1.50 +KYS C47 C46 H462 109.093 1.50 +KYS C45 C46 H461 108.661 1.50 +KYS C45 C46 H462 108.661 1.50 +KYS H461 C46 H462 107.572 1.94 +KYS C46 C45 C40 113.986 3.00 +KYS C46 C45 H451 108.606 1.80 +KYS C46 C45 H452 108.606 1.80 +KYS C40 C45 H451 108.843 1.50 +KYS C40 C45 H452 108.843 1.50 +KYS H451 C45 H452 107.566 1.82 +KYS C45 C40 C39 113.762 2.73 +KYS C45 C40 H401 108.951 1.50 +KYS C45 C40 H402 108.951 1.50 +KYS C39 C40 H401 108.881 1.50 +KYS C39 C40 H402 108.881 1.50 +KYS H401 C40 H402 107.827 1.56 +KYS C40 C39 O41 122.344 1.50 +KYS C40 C39 N19 114.640 1.50 +KYS O41 C39 N19 123.016 1.50 +KYS C39 N19 C21 127.435 2.24 +KYS C39 N19 HN19 116.528 2.57 +KYS C21 N19 HN19 116.038 3.00 +KYS N19 C21 C20 120.345 3.00 +KYS N19 C21 C22 120.345 3.00 +KYS C20 C21 C22 119.310 1.50 +KYS C21 C22 C23 120.222 1.50 +KYS C21 C22 H22 119.778 1.50 +KYS C23 C22 H22 120.000 1.50 +KYS C22 C23 C33 119.906 1.50 +KYS C22 C23 H23 119.946 1.50 +KYS C33 C23 H23 120.147 1.50 +KYS C21 C20 C24 120.222 1.50 +KYS C21 C20 H20 119.778 1.50 +KYS C24 C20 H20 120.000 1.50 +KYS C20 C24 C33 119.906 1.50 +KYS C20 C24 H24 119.946 1.50 +KYS C33 C24 H24 120.147 1.50 +KYS C23 C33 C24 120.434 1.50 +KYS C23 C33 S30 119.783 1.50 +KYS C24 C33 S30 119.783 1.50 +KYS C33 S30 N26 108.006 1.50 +KYS C33 S30 O32 107.730 1.50 +KYS C33 S30 O31 107.730 1.50 +KYS N26 S30 O32 106.793 1.83 +KYS N26 S30 O31 106.793 1.83 +KYS O32 S30 O31 117.836 2.55 +KYS S30 N26 C28 121.712 3.00 +KYS C5 C6 C7 120.000 1.50 +KYS C5 C6 H6 120.000 1.50 +KYS C7 C6 H6 120.000 1.50 +KYS C6 C7 C8 120.000 1.50 +KYS C6 C7 H7 120.000 1.50 +KYS C8 C7 H7 120.000 1.50 +KYS C7 C8 C9 120.000 1.50 +KYS C7 C8 H8 120.000 1.50 +KYS C9 C8 H8 120.000 1.50 +KYS C8 C9 C10 120.000 1.50 +KYS C8 C9 H9 120.000 1.50 +KYS C10 C9 H9 120.000 1.50 +KYS C9 C10 C5 120.000 1.50 +KYS C9 C10 H10 120.000 1.50 +KYS C5 C10 H10 120.000 1.50 +KYS C6 C5 C10 120.000 1.50 +KYS C6 C5 H5 120.000 1.50 +KYS C10 C5 H5 120.000 1.50 +KYS N26 C28 C29 111.639 2.39 +KYS N26 C28 H281 109.345 1.50 +KYS N26 C28 H282 109.345 1.50 +KYS C29 C28 H281 109.662 1.50 +KYS C29 C28 H282 109.662 1.50 +KYS H281 C28 H282 108.058 2.73 +KYS C28 C29 N27 109.146 3.00 +KYS C28 C29 H291 109.662 1.50 +KYS C28 C29 H292 109.662 1.50 +KYS N27 C29 H291 109.674 3.00 +KYS N27 C29 H292 109.674 3.00 +KYS H291 C29 H292 102.545 3.00 +KYS C29 N27 HN27 113.646 3.00 +KYS N26 RU1 C6 95.609 5.35 +KYS N26 RU1 C10 127.515 16.017 +KYS N26 RU1 C5 100.227 8.945 +KYS N26 RU1 CL2 85.586 1.986 +KYS N26 RU1 C7 115.571 13.8 +KYS N26 RU1 C8 149.24 16.011 +KYS N26 RU1 C9 158.113 11.046 +KYS N26 RU1 N27 78.698 3.864 +KYS C6 RU1 C10 67.68 0.7 +KYS C6 RU1 C5 37.681 0.495 +KYS C6 RU1 CL2 127.043 16.251 +KYS C6 RU1 C7 37.308 0.58 +KYS C6 RU1 C8 67.379 0.717 +KYS C6 RU1 C9 79.694 0.869 +KYS C6 RU1 N27 146.205 16.519 +KYS C10 RU1 C5 37.607 0.492 +KYS C10 RU1 CL2 145.667 16.203 +KYS C10 RU1 C7 79.919 0.867 +KYS C10 RU1 C8 67.626 0.686 +KYS C10 RU1 C9 37.583 0.552 +KYS C10 RU1 N27 94.699 4.163 +KYS C5 RU1 CL2 156.503 9.752 +KYS C5 RU1 C7 67.769 0.692 +KYS C5 RU1 C8 80.136 0.797 +KYS C5 RU1 C9 67.782 0.69 +KYS C5 RU1 N27 112.493 13.256 +KYS CL2 RU1 C7 98.404 9.644 +KYS CL2 RU1 C8 91.991 4.638 +KYS CL2 RU1 C9 111.53 13.894 +KYS CL2 RU1 N27 85.602 1.895 +KYS C7 RU1 C8 37.347 0.577 +KYS C7 RU1 C9 67.287 0.745 +KYS C7 RU1 N27 159.207 9.341 +KYS C8 RU1 C9 37.265 0.55 +KYS C8 RU1 N27 130.899 16.184 +KYS C9 RU1 N27 102.401 9.862 loop_ _chem_comp_tor.comp_id @@ -456,46 +511,55 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KYS var_1 CL2 RU1 C6 C5 171.669 20.000 1 -KYS var_2 CL2 RU1 C7 C8 75.960 20.000 1 -KYS var_3 CL2 RU1 C8 C9 121.825 20.000 1 -KYS var_4 CL2 RU1 C9 C10 166.026 20.000 1 -KYS var_5 CL2 RU1 C10 C5 -154.738 20.000 1 -KYS var_6 CL2 RU1 C5 C6 -25.891 20.000 1 -KYS var_7 RU1 C5 C10 C9 -53.397 20.000 3 -KYS var_8 C5 C10 C9 C8 -0.029 20.000 3 -KYS var_9 C10 C9 C8 C7 -0.279 20.000 3 -KYS var_10 C9 C8 C7 RU1 53.721 20.000 3 -KYS var_11 C5 C6 C7 C8 0.462 20.000 3 -KYS var_12 CL2 RU1 N27 C29 131.226 20.000 1 -KYS var_13 RU1 N27 C29 C28 -54.078 20.000 3 -KYS var_14 N27 C29 C28 N26 43.221 20.000 3 -KYS var_15 C29 C28 N26 S30 -144.260 20.000 1 -KYS var_16 C28 N26 RU1 CL2 -95.838 20.000 1 -KYS var_17 C28 N26 S30 C33 -55.393 20.000 1 -KYS var_18 N26 S30 C33 C24 96.718 20.000 1 -KYS CONST_1 S30 C33 C23 C22 180.000 0.000 0 -KYS CONST_2 C33 C23 C22 C21 0.000 0.000 0 -KYS CONST_3 S30 C33 C24 C20 180.000 0.000 0 -KYS CONST_4 C33 C24 C20 C21 0.000 0.000 0 -KYS CONST_5 C24 C20 C21 N19 180.000 0.000 0 -KYS CONST_6 C20 C21 C22 C23 0.000 0.000 0 -KYS var_19 C20 C21 N19 C39 -127.220 20.000 1 -KYS CONST_7 C21 N19 C39 C40 180.000 0.000 0 -KYS var_20 N19 C39 C40 C45 130.671 20.000 3 -KYS var_21 C39 C40 C45 C46 -64.724 20.000 3 -KYS var_22 C40 C45 C46 C47 178.473 20.000 3 -KYS var_23 C45 C46 C47 C48 -179.397 20.000 3 -KYS var_24 C46 C47 C48 C49 161.318 20.000 3 -KYS var_25 C47 C48 S52 C51 -170.505 20.000 1 -KYS var_26 C48 S52 C51 C50 44.427 20.000 1 -KYS var_27 C47 C48 C49 N53 45.178 20.000 3 -KYS var_28 C48 C49 C50 N55 -121.194 20.000 3 -KYS var_29 C49 C50 C51 S52 -30.780 20.000 3 -KYS var_30 C49 C50 N55 C54 0.929 20.000 3 -KYS var_31 C48 C49 N53 C54 115.307 20.000 3 -KYS CONST_8 C49 N53 C54 O56 180.000 0.000 0 -KYS CONST_9 N53 C54 N55 C50 0.000 0.000 0 +KYS sp3_sp3_52 C40 C45 C46 C47 180.000 10.0 3 +KYS sp3_sp3_61 C39 C40 C45 C46 180.000 10.0 3 +KYS sp2_sp3_14 O41 C39 C40 C45 120.000 20.0 6 +KYS sp2_sp2_49 C40 C39 N19 C21 180.000 5.0 2 +KYS sp2_sp2_52 O41 C39 N19 HN19 180.000 5.0 2 +KYS sp2_sp2_53 C20 C21 N19 C39 180.000 5.0 2 +KYS sp2_sp2_56 C22 C21 N19 HN19 180.000 5.0 2 +KYS const_57 C20 C21 C22 C23 0.000 0.0 1 +KYS const_60 N19 C21 C22 H22 0.000 0.0 1 +KYS const_21 C24 C20 C21 C22 0.000 0.0 1 +KYS const_24 H20 C20 C21 N19 0.000 0.0 1 +KYS const_37 C21 C22 C23 C33 0.000 0.0 1 +KYS const_40 H22 C22 C23 H23 0.000 0.0 1 +KYS const_33 C22 C23 C33 C24 0.000 0.0 1 +KYS const_36 H23 C23 C33 S30 0.000 0.0 1 +KYS const_25 C21 C20 C24 C33 0.000 0.0 1 +KYS const_28 H20 C20 C24 H24 0.000 0.0 1 +KYS sp2_sp2_45 N53 C54 N55 C50 0.000 5.0 1 +KYS sp2_sp2_48 O56 C54 N55 HN55 0.000 5.0 1 +KYS sp2_sp2_41 N55 C54 N53 C49 0.000 5.0 1 +KYS sp2_sp2_44 O56 C54 N53 HN53 0.000 5.0 1 +KYS const_29 C20 C24 C33 C23 0.000 0.0 1 +KYS const_32 H24 C24 C33 S30 0.000 0.0 1 +KYS sp2_sp3_21 C23 C33 S30 N26 30.000 20.0 6 +KYS sp2_sp3_26 C28 N26 S30 O32 120.000 20.0 6 +KYS sp2_sp3_29 S30 N26 C28 C29 120.000 20.0 6 +KYS const_61 C5 C6 C7 C8 0.000 0.0 1 +KYS const_64 H6 C6 C7 H7 0.000 0.0 1 +KYS const_sp2_sp2_1 C10 C5 C6 C7 0.000 0.0 1 +KYS const_sp2_sp2_4 H5 C5 C6 H6 0.000 0.0 1 +KYS const_17 C6 C7 C8 C9 0.000 0.0 1 +KYS const_20 H7 C7 C8 H8 0.000 0.0 1 +KYS const_13 C7 C8 C9 C10 0.000 0.0 1 +KYS const_16 H8 C8 C9 H9 0.000 0.0 1 +KYS sp2_sp3_7 C54 N55 C50 C49 0.000 20.0 6 +KYS const_sp2_sp2_9 C5 C10 C9 C8 0.000 0.0 1 +KYS const_12 H10 C10 C9 H9 0.000 0.0 1 +KYS const_sp2_sp2_5 C9 C10 C5 C6 0.000 0.0 1 +KYS const_sp2_sp2_8 H10 C10 C5 H5 0.000 0.0 1 +KYS sp3_sp3_70 N26 C28 C29 N27 180.000 10.0 3 +KYS sp2_sp3_32 HN27 N27 C29 C28 120.000 20.0 6 +KYS sp3_sp3_28 N55 C50 C51 S52 60.000 10.0 3 +KYS sp3_sp3_1 N53 C49 C50 N55 60.000 10.0 3 +KYS sp3_sp3_22 C50 C51 S52 C48 -60.000 10.0 3 +KYS sp3_sp3_20 C47 C48 S52 C51 -60.000 10.0 3 +KYS sp2_sp3_1 C54 N53 C49 C50 0.000 20.0 6 +KYS sp3_sp3_13 C47 C48 C49 C50 180.000 10.0 3 +KYS sp3_sp3_34 C46 C47 C48 S52 180.000 10.0 3 +KYS sp3_sp3_43 C45 C46 C47 C48 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -505,60 +569,102 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -KYS chir_01 C50 N55 C51 C49 negativ -KYS chir_02 C49 C50 N53 C48 positiv -KYS chir_03 C48 S52 C49 C47 positiv -KYS chir_04 S30 C33 O31 O32 negativ -KYS chir_05 N26 S30 RU1 C28 negativ -KYS chir_06 C6 RU1 C7 C5 negativ -KYS chir_07 C7 RU1 C6 C8 positiv -KYS chir_08 C8 RU1 C7 C9 positiv -KYS chir_09 C9 RU1 C8 C10 positiv -KYS chir_10 C10 RU1 C9 C5 positiv -KYS chir_11 C5 RU1 C6 C10 negativ +KYS chir_1 C50 N55 C51 C49 negative +KYS chir_2 C49 N53 C48 C50 positive +KYS chir_3 C48 S52 C49 C47 positive +KYS chir_4 S30 O32 O31 N26 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KYS plan-1 C54 0.020 -KYS plan-1 O56 0.020 -KYS plan-1 N55 0.020 -KYS plan-1 N53 0.020 -KYS plan-1 HN55 0.020 -KYS plan-1 HN53 0.020 -KYS plan-2 N55 0.020 -KYS plan-2 C54 0.020 -KYS plan-2 C50 0.020 -KYS plan-2 HN55 0.020 -KYS plan-3 N53 0.020 -KYS plan-3 C54 0.020 -KYS plan-3 C49 0.020 -KYS plan-3 HN53 0.020 -KYS plan-4 C39 0.020 -KYS plan-4 C40 0.020 -KYS plan-4 O41 0.020 -KYS plan-4 N19 0.020 -KYS plan-4 HN19 0.020 -KYS plan-5 N19 0.020 -KYS plan-5 C39 0.020 -KYS plan-5 C21 0.020 -KYS plan-5 HN19 0.020 -KYS plan-6 C21 0.020 -KYS plan-6 N19 0.020 -KYS plan-6 C22 0.020 -KYS plan-6 C20 0.020 -KYS plan-6 C23 0.020 -KYS plan-6 C24 0.020 -KYS plan-6 C33 0.020 -KYS plan-6 H22 0.020 -KYS plan-6 H23 0.020 -KYS plan-6 H20 0.020 -KYS plan-6 H24 0.020 -KYS plan-6 S30 0.020 -KYS plan-6 HN19 0.020 -KYS plan-7 N27 0.020 -KYS plan-7 RU1 0.020 -KYS plan-7 C29 0.020 -KYS plan-7 HN27 0.020 +KYS plan-1 C20 0.020 +KYS plan-1 C21 0.020 +KYS plan-1 C22 0.020 +KYS plan-1 C23 0.020 +KYS plan-1 C24 0.020 +KYS plan-1 C33 0.020 +KYS plan-1 H20 0.020 +KYS plan-1 H22 0.020 +KYS plan-1 H23 0.020 +KYS plan-1 H24 0.020 +KYS plan-1 N19 0.020 +KYS plan-1 S30 0.020 +KYS plan-2 C10 0.020 +KYS plan-2 C5 0.020 +KYS plan-2 C6 0.020 +KYS plan-2 C7 0.020 +KYS plan-2 C8 0.020 +KYS plan-2 C9 0.020 +KYS plan-2 H10 0.020 +KYS plan-2 H5 0.020 +KYS plan-2 H6 0.020 +KYS plan-2 H7 0.020 +KYS plan-2 H8 0.020 +KYS plan-2 H9 0.020 +KYS plan-3 C54 0.020 +KYS plan-3 N53 0.020 +KYS plan-3 N55 0.020 +KYS plan-3 O56 0.020 +KYS plan-4 C50 0.020 +KYS plan-4 C54 0.020 +KYS plan-4 HN55 0.020 +KYS plan-4 N55 0.020 +KYS plan-5 C49 0.020 +KYS plan-5 C54 0.020 +KYS plan-5 HN53 0.020 +KYS plan-5 N53 0.020 +KYS plan-6 C39 0.020 +KYS plan-6 C40 0.020 +KYS plan-6 N19 0.020 +KYS plan-6 O41 0.020 +KYS plan-7 C21 0.020 +KYS plan-7 C39 0.020 +KYS plan-7 HN19 0.020 +KYS plan-7 N19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KYS ring-1 C21 YES +KYS ring-1 C22 YES +KYS ring-1 C23 YES +KYS ring-1 C20 YES +KYS ring-1 C24 YES +KYS ring-1 C33 YES +KYS ring-2 C54 NO +KYS ring-2 N55 NO +KYS ring-2 C50 NO +KYS ring-2 N53 NO +KYS ring-2 C49 NO +KYS ring-3 C6 YES +KYS ring-3 C7 YES +KYS ring-3 C8 YES +KYS ring-3 C9 YES +KYS ring-3 C10 YES +KYS ring-3 C5 YES +KYS ring-4 C50 NO +KYS ring-4 C51 NO +KYS ring-4 S52 NO +KYS ring-4 C49 NO +KYS ring-4 C48 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KYS acedrg 290 "dictionary generator" +KYS acedrg_database 12 "data source" +KYS rdkit 2019.09.1 "Chemoinformatics tool" +KYS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KYS servalcat 0.4.62 'optimization tool' diff --git a/k/KYT.cif b/k/KYT.cif index 37b4b34beb..d65c0b6dfe 100644 --- a/k/KYT.cif +++ b/k/KYT.cif @@ -7,91 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KYT KYT '(3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMI' NON-POLYMER 73 34 . +KYT KYT . NON-POLYMER 72 33 . data_comp_KYT + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KYT O2 O O 0.000 0.000 0.000 0.000 -KYT C24 C C 0.000 -0.335 -1.013 0.590 -KYT N4 N NH1 0.000 -1.211 -1.835 0.169 -KYT H53 H H 0.000 -1.730 -1.705 -0.687 -KYT N5 N NH1 0.000 0.154 -1.392 1.702 -KYT H55 H H 0.000 0.892 -0.898 2.183 -KYT C23 C CH1 0.000 -0.430 -2.550 2.184 -KYT H50 H H 0.000 0.329 -3.331 2.330 -KYT C21 C CH1 0.000 -1.381 -2.926 1.006 -KYT H49 H H 0.000 -1.010 -3.833 0.508 -KYT C22 C CH2 0.000 -1.210 -2.298 3.503 -KYT H511 H H 0.000 -0.874 -1.390 4.009 -KYT H512 H H 0.000 -1.137 -3.144 4.189 -KYT S1 S S2 0.000 -2.940 -2.093 2.972 -KYT C20 C CH1 0.000 -2.838 -3.156 1.493 -KYT H48 H H 0.000 -2.922 -4.201 1.823 -KYT C19 C CH2 0.000 -3.961 -2.893 0.448 -KYT H471 H H 0.000 -3.664 -3.373 -0.487 -KYT H472 H H 0.000 -4.027 -1.813 0.297 -KYT C18 C CH2 0.000 -5.345 -3.439 0.896 -KYT H461 H H 0.000 -5.596 -2.958 1.844 -KYT H462 H H 0.000 -5.237 -4.515 1.053 -KYT C17 C CH2 0.000 -6.476 -3.176 -0.136 -KYT H451 H H 0.000 -6.239 -3.739 -1.041 -KYT H452 H H 0.000 -6.477 -2.108 -0.364 -KYT C16 C CH2 0.000 -7.880 -3.599 0.388 -KYT H401 H H 0.000 -8.052 -3.015 1.295 -KYT H402 H H 0.000 -7.799 -4.656 0.647 -KYT C15 C C 0.000 -8.997 -3.406 -0.536 -KYT O1 O O 0.000 -8.776 -3.290 -1.735 -KYT N3 N N 0.000 -10.245 -3.372 -0.129 -KYT C2 C CH2 0.000 -10.817 -4.368 0.684 -KYT HAD2 H H 0.000 -10.507 -4.285 1.727 -KYT HAD1 H H 0.000 -10.605 -5.376 0.321 -KYT C14 C CH2 0.000 -11.125 -2.330 -0.486 -KYT HAG1 H H 0.000 -11.417 -2.380 -1.537 -KYT HAG2 H H 0.000 -10.706 -1.345 -0.273 -KYT C13 C CH1 0.000 -12.358 -2.568 0.401 -KYT HAH H H 0.000 -12.192 -2.094 1.379 -KYT C1 C CH1 0.000 -12.323 -4.087 0.571 -KYT HAE H H 0.000 -12.706 -4.558 -0.345 -KYT N1 N NT2 0.000 -13.199 -4.437 1.686 -KYT HAF2 H H 0.000 -12.868 -4.064 2.590 -KYT HAF1 H H 0.000 -13.355 -5.455 1.771 -KYT N2 N NT2 0.000 -13.685 -2.191 -0.093 -KYT HAI1 H H 0.000 -13.802 -2.412 -1.095 -KYT HAI2 H H 0.000 -13.886 -1.190 0.063 -KYT RU1 RU RU 1.000 -15.102 -3.437 1.120 -KYT CL1 CL CL 0.000 -14.069 -1.870 3.239 -KYT C12 C CH1 0.000 -15.957 -4.663 -0.440 -KYT H4 H H 0.000 -15.323 -4.991 -1.276 -KYT C9 C C 0.000 -15.991 -5.399 0.699 -KYT C10 C CH3 0.000 -15.439 -6.753 0.718 -KYT H93C H H 0.000 -14.477 -6.738 0.283 -KYT H92C H H 0.000 -15.376 -7.085 1.718 -KYT H91C H H 0.000 -16.074 -7.391 0.166 -KYT C8 C CH1 0.000 -16.574 -4.849 1.826 -KYT H2 H H 0.000 -16.431 -5.337 2.801 -KYT C7 C C1 0.000 -17.155 -3.631 1.771 -KYT H1 H H 0.000 -17.661 -3.249 2.641 -KYT C11 C C1 0.000 -16.537 -3.414 -0.483 -KYT H5 H H 0.000 -16.532 -2.863 -1.409 -KYT C3 C CT 0.000 -17.115 -2.859 0.617 -KYT C4 C CH1 0.000 -17.753 -1.525 0.586 -KYT H10 H H 0.000 -17.981 -1.264 1.629 -KYT C6 C CH3 0.000 -19.114 -1.568 -0.164 -KYT H73C H H 0.000 -18.956 -1.818 -1.184 -KYT H72C H H 0.000 -19.747 -2.296 0.278 -KYT H71C H H 0.000 -19.585 -0.618 -0.110 -KYT C5 C CH3 0.000 -16.833 -0.395 0.040 -KYT H83C H H 0.000 -15.903 -0.409 0.551 -KYT H82C H H 0.000 -16.661 -0.540 -0.998 -KYT H81C H H 0.000 -17.295 0.549 0.186 +KYT RU1 RU1 RU RU 1.00 3.869 -5.627 0.333 +KYT CL1 CL1 CL CL -1 5.278 -3.652 0.302 +KYT N1 N1 N N32 0 5.716 -6.531 1.505 +KYT C1 C1 C CH1 0 6.451 -7.397 0.579 +KYT C2 C2 C CH2 0 7.944 -7.689 0.823 +KYT C3 C3 C CR6 0 2.100 -4.525 0.589 +KYT C4 C4 C CH1 0 1.941 -2.996 0.628 +KYT C5 C5 C CH3 0 2.191 -2.202 -0.671 +KYT C6 C6 C CH3 0 0.570 -2.634 1.223 +KYT C7 C7 C CR16 0 2.591 -5.216 1.695 +KYT C8 C8 C CR16 0 2.719 -6.599 1.690 +KYT C9 C9 C CR6 0 2.363 -7.352 0.593 +KYT C10 C10 C CH3 0 2.512 -8.857 0.591 +KYT C11 C11 C CR16 0 1.726 -5.301 -0.509 +KYT C12 C12 C CR16 0 1.868 -6.680 -0.502 +KYT N2 N2 N N32 0 5.079 -6.672 -1.326 +KYT C13 C13 C CH1 0 6.450 -6.738 -0.818 +KYT C14 C14 C CH2 0 7.493 -7.584 -1.552 +KYT N3 N3 N NH0 0 8.540 -7.690 -0.525 +KYT C15 C15 C C 0 9.855 -7.722 -0.789 +KYT O1 O1 O O 0 10.485 -6.664 -0.861 +KYT C16 C16 C CH2 0 10.547 -9.048 -1.007 +KYT C17 C17 C CH2 0 11.480 -9.445 0.141 +KYT C18 C18 C CH2 0 12.517 -10.560 -0.131 +KYT C19 C19 C CH2 0 13.977 -10.149 -0.387 +KYT C20 C20 C CH1 0 15.069 -10.987 0.302 +KYT C21 C21 C CH1 0 16.497 -11.091 -0.340 +KYT N4 N4 N NH1 0 17.115 -9.847 -0.746 +KYT S1 S1 S S2 0 15.445 -10.362 1.968 +KYT C22 C22 C CH2 0 16.804 -11.515 2.121 +KYT C23 C23 C CH1 0 17.479 -11.596 0.750 +KYT N5 N5 N NH1 0 18.597 -10.691 0.605 +KYT C24 C24 C CR5 0 18.348 -9.670 -0.235 +KYT O2 O2 O O 0 19.117 -8.731 -0.490 +KYT HAF1 HAF1 H H 0 5.476 -7.003 2.215 +KYT HAF2 HAF2 H H 0 6.222 -5.848 1.769 +KYT HAE HAE H H 0 5.967 -8.264 0.525 +KYT HAD1 HAD1 H H 0 8.068 -8.572 1.265 +KYT HAD2 HAD2 H H 0 8.357 -6.982 1.390 +KYT H10 H10 H H 0 2.625 -2.688 1.280 +KYT H81C H81C H H 0 2.205 -1.249 -0.476 +KYT H82C H82C H H 0 1.486 -2.391 -1.314 +KYT H83C H83C H H 0 3.046 -2.462 -1.051 +KYT H71C H71C H H 0 0.434 -3.133 2.046 +KYT H72C H72C H H 0 -0.134 -2.860 0.591 +KYT H73C H73C H H 0 0.536 -1.681 1.418 +KYT H1 H1 H H 0 2.845 -4.733 2.464 +KYT H2 H2 H H 0 3.067 -7.034 2.452 +KYT H91C H91C H H 0 1.854 -9.253 -0.007 +KYT H92C H92C H H 0 2.373 -9.203 1.490 +KYT H93C H93C H H 0 3.404 -9.095 0.290 +KYT H5 H5 H H 0 1.379 -4.882 -1.280 +KYT H4 H4 H H 0 1.613 -7.174 -1.265 +KYT HAI1 HAI1 H H 0 5.069 -6.191 -2.070 +KYT HAI2 HAI2 H H 0 4.749 -7.482 -1.491 +KYT HAH HAH H H 0 6.804 -5.816 -0.737 +KYT HAG1 HAG1 H H 0 7.833 -7.119 -2.365 +KYT HAG2 HAG2 H H 0 7.142 -8.481 -1.808 +KYT H401 H401 H H 0 11.060 -9.004 -1.840 +KYT H402 H402 H H 0 9.871 -9.746 -1.124 +KYT H451 H451 H H 0 10.924 -9.742 0.894 +KYT H452 H452 H H 0 11.953 -8.640 0.447 +KYT H461 H461 H H 0 12.209 -11.082 -0.905 +KYT H462 H462 H H 0 12.490 -11.175 0.634 +KYT H471 H471 H H 0 14.097 -9.216 -0.113 +KYT H472 H472 H H 0 14.131 -10.183 -1.355 +KYT H48 H48 H H 0 14.719 -11.919 0.400 +KYT H49 H49 H H 0 16.481 -11.718 -1.103 +KYT H53 H53 H H 0 16.761 -9.273 -1.285 +KYT H511 H511 H H 0 16.470 -12.407 2.392 +KYT H512 H512 H H 0 17.448 -11.201 2.803 +KYT H50 H50 H H 0 17.764 -12.522 0.559 +KYT H55 H55 H H 0 19.349 -10.773 1.020 loop_ _chem_comp_tree.comp_id @@ -99,175 +101,253 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -KYT O2 n/a C24 START -KYT C24 O2 N5 . -KYT N4 C24 H53 . -KYT H53 N4 . . -KYT N5 C24 C23 . -KYT H55 N5 . . -KYT C23 N5 C22 . -KYT H50 C23 . . -KYT C21 C23 H49 . -KYT H49 C21 . . -KYT C22 C23 S1 . -KYT H511 C22 . . -KYT H512 C22 . . -KYT S1 C22 C20 . -KYT C20 S1 C19 . -KYT H48 C20 . . -KYT C19 C20 C18 . -KYT H471 C19 . . -KYT H472 C19 . . -KYT C18 C19 C17 . -KYT H461 C18 . . -KYT H462 C18 . . -KYT C17 C18 C16 . -KYT H451 C17 . . -KYT H452 C17 . . -KYT C16 C17 C15 . -KYT H401 C16 . . -KYT H402 C16 . . -KYT C15 C16 N3 . -KYT O1 C15 . . -KYT N3 C15 C14 . -KYT C2 N3 HAD1 . -KYT HAD2 C2 . . -KYT HAD1 C2 . . -KYT C14 N3 C13 . -KYT HAG1 C14 . . -KYT HAG2 C14 . . -KYT C13 C14 N2 . -KYT HAH C13 . . -KYT C1 C13 N1 . -KYT HAE C1 . . -KYT N1 C1 HAF1 . -KYT HAF2 N1 . . -KYT HAF1 N1 . . -KYT N2 C13 RU1 . -KYT HAI1 N2 . . -KYT HAI2 N2 . . -KYT RU1 N2 C12 . -KYT CL1 RU1 . . -KYT C12 RU1 C11 . -KYT H4 C12 . . -KYT C9 C12 C8 . -KYT C10 C9 H91C . -KYT H93C C10 . . -KYT H92C C10 . . -KYT H91C C10 . . -KYT C8 C9 C7 . -KYT H2 C8 . . -KYT C7 C8 H1 . -KYT H1 C7 . . -KYT C11 C12 C3 . -KYT H5 C11 . . -KYT C3 C11 C4 . -KYT C4 C3 C5 . -KYT H10 C4 . . -KYT C6 C4 H71C . -KYT H73C C6 . . -KYT H72C C6 . . -KYT H71C C6 . . -KYT C5 C4 H81C . -KYT H83C C5 . . -KYT H82C C5 . . -KYT H81C C5 . END -KYT RU1 N1 . ADD -KYT RU1 C3 . ADD -KYT RU1 C8 . ADD -KYT C1 C2 . ADD -KYT C3 C7 . ADD -KYT C20 C21 . ADD -KYT C21 N4 . ADD +KYT O2 n/a C24 START +KYT C24 O2 N5 . +KYT N4 C24 H53 . +KYT H53 N4 . . +KYT N5 C24 C23 . +KYT H55 N5 . . +KYT C23 N5 C22 . +KYT H50 C23 . . +KYT C21 C23 H49 . +KYT H49 C21 . . +KYT C22 C23 S1 . +KYT H511 C22 . . +KYT H512 C22 . . +KYT S1 C22 C20 . +KYT C20 S1 C19 . +KYT H48 C20 . . +KYT C19 C20 C18 . +KYT H471 C19 . . +KYT H472 C19 . . +KYT C18 C19 C17 . +KYT H461 C18 . . +KYT H462 C18 . . +KYT C17 C18 C16 . +KYT H451 C17 . . +KYT H452 C17 . . +KYT C16 C17 C15 . +KYT H401 C16 . . +KYT H402 C16 . . +KYT C15 C16 N3 . +KYT O1 C15 . . +KYT N3 C15 C14 . +KYT C2 N3 HAD1 . +KYT HAD2 C2 . . +KYT HAD1 C2 . . +KYT C14 N3 C13 . +KYT HAG1 C14 . . +KYT HAG2 C14 . . +KYT C13 C14 N2 . +KYT HAH C13 . . +KYT C1 C13 N1 . +KYT HAE C1 . . +KYT N1 C1 HAF1 . +KYT HAF2 N1 . . +KYT HAF1 N1 . . +KYT N2 C13 RU1 . +KYT HAI1 N2 . . +KYT HAI2 N2 . . +KYT RU1 N2 C12 . +KYT CL1 RU1 . . +KYT C12 RU1 C11 . +KYT H4 C12 . . +KYT C9 C12 C8 . +KYT C10 C9 H91C . +KYT H93C C10 . . +KYT H92C C10 . . +KYT H91C C10 . . +KYT C8 C9 C7 . +KYT H2 C8 . . +KYT C7 C8 H1 . +KYT H1 C7 . . +KYT C11 C12 C3 . +KYT H5 C11 . . +KYT C3 C11 C4 . +KYT C4 C3 C5 . +KYT H10 C4 . . +KYT C6 C4 H71C . +KYT H73C C6 . . +KYT H72C C6 . . +KYT H71C C6 . . +KYT C5 C4 H81C . +KYT H83C C5 . . +KYT H82C C5 . . +KYT H81C C5 . END +KYT RU1 N1 . ADD +KYT RU1 C3 . ADD +KYT RU1 C8 . ADD +KYT C1 C2 . ADD +KYT C3 C7 . ADD +KYT C20 C21 . ADD +KYT C21 N4 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KYT CL1 Cl +KYT N1 N(C[5]C[5]2H)(H)2 +KYT C1 C[5](C[5]C[5]HN)(C[5]N[5]HH)(NHH)(H){1|C<3>,2|H<1>} +KYT C2 C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{1|N<3>,3|H<1>} +KYT C3 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +KYT C4 C(C[6a]C[6a]2)(CH3)2(H) +KYT C5 C(CC[6a]CH)(H)3 +KYT C6 C(CC[6a]CH)(H)3 +KYT C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KYT C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KYT C9 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +KYT C10 C(C[6a]C[6a]2)(H)3 +KYT C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KYT C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +KYT N2 N(C[5]C[5]2H)(H)2 +KYT C13 C[5](C[5]C[5]HN)(C[5]N[5]HH)(NHH)(H){1|C<3>,2|H<1>} +KYT C14 C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{1|N<3>,3|H<1>} +KYT N3 N[5](C[5]C[5]HH)2(CCO){2|H<1>,2|N<3>} +KYT C15 C(N[5]C[5]2)(CCHH)(O) +KYT O1 O(CN[5]C) +KYT C16 C(CN[5]O)(CCHH)(H)2 +KYT C17 C(CCHH)2(H)2 +KYT C18 C(CC[5]HH)(CCHH)(H)2 +KYT C19 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +KYT C20 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +KYT C21 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +KYT N4 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +KYT S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +KYT C22 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +KYT C23 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +KYT N5 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +KYT C24 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +KYT O2 O(C[5]N[5]2) +KYT HAF1 H(NC[5]H) +KYT HAF2 H(NC[5]H) +KYT HAE H(C[5]C[5]2N) +KYT HAD1 H(C[5]C[5]N[5]H) +KYT HAD2 H(C[5]C[5]N[5]H) +KYT H10 H(CC[6a]CC) +KYT H81C H(CCHH) +KYT H82C H(CCHH) +KYT H83C H(CCHH) +KYT H71C H(CCHH) +KYT H72C H(CCHH) +KYT H73C H(CCHH) +KYT H1 H(C[6a]C[6a]2) +KYT H2 H(C[6a]C[6a]2) +KYT H91C H(CC[6a]HH) +KYT H92C H(CC[6a]HH) +KYT H93C H(CC[6a]HH) +KYT H5 H(C[6a]C[6a]2) +KYT H4 H(C[6a]C[6a]2) +KYT HAI1 H(NC[5]H) +KYT HAI2 H(NC[5]H) +KYT HAH H(C[5]C[5]2N) +KYT HAG1 H(C[5]C[5]N[5]H) +KYT HAG2 H(C[5]C[5]N[5]H) +KYT H401 H(CCCH) +KYT H402 H(CCCH) +KYT H451 H(CCCH) +KYT H452 H(CCCH) +KYT H461 H(CCCH) +KYT H462 H(CCCH) +KYT H471 H(CC[5]CH) +KYT H472 H(CC[5]CH) +KYT H48 H(C[5]C[5,5]S[5]C) +KYT H49 H(C[5,5]C[5,5]C[5]N[5]) +KYT H53 H(N[5]C[5,5]C[5]) +KYT H511 H(C[5]C[5,5]S[5]H) +KYT H512 H(C[5]C[5,5]S[5]H) +KYT H50 H(C[5,5]C[5,5]C[5]N[5]) +KYT H55 H(N[5]C[5,5]C[5]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KYT CL1 RU1 single 2.831 0.020 2.831 0.020 -KYT N1 C1 single 1.475 0.020 1.475 0.020 -KYT HAF1 N1 single 1.036 0.016 0.914 0.007 -KYT HAF2 N1 single 1.036 0.016 0.914 0.007 -KYT C1 C2 single 1.524 0.020 1.524 0.020 -KYT C1 C13 single 1.524 0.020 1.524 0.020 -KYT HAE C1 single 1.089 0.010 0.989 0.005 -KYT C2 N3 single 1.455 0.020 1.455 0.020 -KYT HAD1 C2 single 1.089 0.010 0.989 0.005 -KYT HAD2 C2 single 1.089 0.010 0.989 0.005 -KYT C4 C3 single 1.524 0.020 1.524 0.020 -KYT C3 C7 single 1.510 0.020 1.510 0.020 -KYT C3 C11 double 1.510 0.020 1.510 0.020 -KYT C5 C4 single 1.524 0.020 1.524 0.020 -KYT C6 C4 single 1.524 0.020 1.524 0.020 -KYT H10 C4 single 1.089 0.010 0.989 0.005 -KYT H81C C5 single 1.089 0.010 0.989 0.005 -KYT H82C C5 single 1.089 0.010 0.989 0.005 -KYT H83C C5 single 1.089 0.010 0.989 0.005 -KYT H71C C6 single 1.089 0.010 0.989 0.005 -KYT H72C C6 single 1.089 0.010 0.989 0.005 -KYT H73C C6 single 1.089 0.010 0.989 0.005 -KYT C7 C8 double 1.510 0.020 1.510 0.020 -KYT H1 C7 single 1.082 0.013 0.975 0.010 -KYT C8 C9 single 1.500 0.020 1.500 0.020 -KYT H2 C8 single 1.089 0.010 0.989 0.005 -KYT C10 C9 single 1.500 0.020 1.500 0.020 -KYT C9 C12 double 1.500 0.020 1.500 0.020 -KYT H91C C10 single 1.089 0.010 0.989 0.005 -KYT H92C C10 single 1.089 0.010 0.989 0.005 -KYT H93C C10 single 1.089 0.010 0.989 0.005 -KYT C11 C12 single 1.510 0.020 1.510 0.020 -KYT H5 C11 single 1.082 0.013 0.975 0.010 -KYT H4 C12 single 1.089 0.010 0.989 0.005 -KYT N2 C13 single 1.475 0.020 1.475 0.020 -KYT HAI1 N2 single 1.036 0.016 0.914 0.007 -KYT HAI2 N2 single 1.036 0.016 0.914 0.007 -KYT C13 C14 single 1.524 0.020 1.524 0.020 -KYT HAH C13 single 1.089 0.010 0.989 0.005 -KYT C14 N3 single 1.455 0.020 1.455 0.020 -KYT HAG1 C14 single 1.089 0.010 0.989 0.005 -KYT HAG2 C14 single 1.089 0.010 0.989 0.005 -KYT N3 C15 single 1.330 0.020 1.330 0.020 -KYT O1 C15 double 1.220 0.020 1.220 0.020 -KYT C15 C16 single 1.510 0.020 1.510 0.020 -KYT C16 C17 single 1.524 0.020 1.524 0.020 -KYT H401 C16 single 1.089 0.010 0.989 0.005 -KYT H402 C16 single 1.089 0.010 0.989 0.005 -KYT C17 C18 single 1.524 0.020 1.524 0.020 -KYT H451 C17 single 1.089 0.010 0.989 0.005 -KYT H452 C17 single 1.089 0.010 0.989 0.005 -KYT C18 C19 single 1.524 0.020 1.524 0.020 -KYT H461 C18 single 1.089 0.010 0.989 0.005 -KYT H462 C18 single 1.089 0.010 0.989 0.005 -KYT C19 C20 single 1.524 0.020 1.524 0.020 -KYT H471 C19 single 1.089 0.010 0.989 0.005 -KYT H472 C19 single 1.089 0.010 0.989 0.005 -KYT C20 C21 single 1.524 0.020 1.524 0.020 -KYT C20 S1 single 1.765 0.020 1.765 0.020 -KYT H48 C20 single 1.089 0.010 0.989 0.005 -KYT C21 N4 single 1.450 0.020 1.450 0.020 -KYT C21 C23 single 1.524 0.020 1.524 0.020 -KYT H49 C21 single 1.089 0.010 0.989 0.005 -KYT N4 C24 single 1.330 0.020 1.330 0.020 -KYT H53 N4 single 1.016 0.010 0.899 0.007 -KYT S1 C22 single 1.762 0.020 1.762 0.020 -KYT C22 C23 single 1.524 0.020 1.524 0.020 -KYT H511 C22 single 1.089 0.010 0.989 0.005 -KYT H512 C22 single 1.089 0.010 0.989 0.005 -KYT C23 N5 single 1.450 0.020 1.450 0.020 -KYT H50 C23 single 1.089 0.010 0.989 0.005 -KYT N5 C24 single 1.330 0.020 1.330 0.020 -KYT H55 N5 single 1.016 0.010 0.899 0.007 -KYT C24 O2 double 1.220 0.020 1.220 0.020 -KYT RU1 N2 single 2.243 0.020 2.243 0.020 -KYT RU1 N1 single 2.223 0.020 2.223 0.020 -KYT RU1 C3 single 2.155 0.020 2.155 0.020 -KYT RU1 C8 single 2.159 0.020 2.159 0.020 -KYT C12 RU1 single 2.161 0.020 2.161 0.020 +KYT CL1 RU1 SING n 2.41 0.05 2.41 0.05 +KYT N2 RU1 SING n 2.09 0.09 2.09 0.09 +KYT N1 RU1 SING n 2.09 0.09 2.09 0.09 +KYT C3 RU1 SING n 2.16 0.12 2.16 0.12 +KYT C8 RU1 SING n 2.16 0.12 2.16 0.12 +KYT C12 RU1 SING n 2.16 0.12 2.16 0.12 +KYT N1 C1 SINGLE n 1.464 0.0100 1.464 0.0100 +KYT C1 C2 SINGLE n 1.532 0.0163 1.532 0.0163 +KYT C1 C13 SINGLE n 1.547 0.0194 1.547 0.0194 +KYT C2 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +KYT C3 C4 SINGLE n 1.523 0.0118 1.523 0.0118 +KYT C3 C7 DOUBLE y 1.387 0.0120 1.387 0.0120 +KYT C3 C11 SINGLE y 1.387 0.0120 1.387 0.0120 +KYT C4 C5 SINGLE n 1.526 0.0144 1.526 0.0144 +KYT C4 C6 SINGLE n 1.526 0.0144 1.526 0.0144 +KYT C7 C8 SINGLE y 1.384 0.0132 1.384 0.0132 +KYT C8 C9 DOUBLE y 1.382 0.0140 1.382 0.0140 +KYT C9 C10 SINGLE n 1.505 0.0200 1.505 0.0200 +KYT C9 C12 SINGLE y 1.382 0.0140 1.382 0.0140 +KYT C11 C12 DOUBLE y 1.384 0.0132 1.384 0.0132 +KYT N2 C13 SINGLE n 1.464 0.0100 1.464 0.0100 +KYT C13 C14 SINGLE n 1.532 0.0163 1.532 0.0163 +KYT C14 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +KYT N3 C15 SINGLE n 1.339 0.0100 1.339 0.0100 +KYT C15 O1 DOUBLE n 1.232 0.0162 1.232 0.0162 +KYT C15 C16 SINGLE n 1.508 0.0107 1.508 0.0107 +KYT C16 C17 SINGLE n 1.520 0.0200 1.520 0.0200 +KYT C17 C18 SINGLE n 1.521 0.0200 1.521 0.0200 +KYT C18 C19 SINGLE n 1.530 0.0100 1.530 0.0100 +KYT C19 C20 SINGLE n 1.519 0.0178 1.519 0.0178 +KYT C20 C21 SINGLE n 1.556 0.0200 1.556 0.0200 +KYT C20 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +KYT C21 N4 SINGLE n 1.446 0.0100 1.446 0.0100 +KYT C21 C23 SINGLE n 1.547 0.0194 1.547 0.0194 +KYT N4 C24 SINGLE n 1.346 0.0100 1.346 0.0100 +KYT S1 C22 SINGLE n 1.787 0.0200 1.787 0.0200 +KYT C22 C23 SINGLE n 1.529 0.0100 1.529 0.0100 +KYT C23 N5 SINGLE n 1.447 0.0100 1.447 0.0100 +KYT N5 C24 SINGLE n 1.346 0.0100 1.346 0.0100 +KYT C24 O2 DOUBLE n 1.240 0.0100 1.240 0.0100 +KYT N1 HAF1 SINGLE n 1.018 0.0520 0.886 0.0200 +KYT N1 HAF2 SINGLE n 1.018 0.0520 0.886 0.0200 +KYT C1 HAE SINGLE n 1.092 0.0100 0.991 0.0200 +KYT C2 HAD1 SINGLE n 1.092 0.0100 0.996 0.0100 +KYT C2 HAD2 SINGLE n 1.092 0.0100 0.996 0.0100 +KYT C4 H10 SINGLE n 1.092 0.0100 0.993 0.0145 +KYT C5 H81C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C5 H82C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C5 H83C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C6 H71C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C6 H72C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C6 H73C SINGLE n 1.092 0.0100 0.972 0.0148 +KYT C7 H1 SINGLE n 1.085 0.0150 0.944 0.0143 +KYT C8 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +KYT C10 H91C SINGLE n 1.092 0.0100 0.972 0.0144 +KYT C10 H92C SINGLE n 1.092 0.0100 0.972 0.0144 +KYT C10 H93C SINGLE n 1.092 0.0100 0.972 0.0144 +KYT C11 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +KYT C12 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +KYT N2 HAI1 SINGLE n 1.018 0.0520 0.886 0.0200 +KYT N2 HAI2 SINGLE n 1.018 0.0520 0.886 0.0200 +KYT C13 HAH SINGLE n 1.092 0.0100 0.991 0.0200 +KYT C14 HAG1 SINGLE n 1.092 0.0100 0.996 0.0100 +KYT C14 HAG2 SINGLE n 1.092 0.0100 0.996 0.0100 +KYT C16 H401 SINGLE n 1.092 0.0100 0.978 0.0200 +KYT C16 H402 SINGLE n 1.092 0.0100 0.978 0.0200 +KYT C17 H451 SINGLE n 1.092 0.0100 0.982 0.0161 +KYT C17 H452 SINGLE n 1.092 0.0100 0.982 0.0161 +KYT C18 H461 SINGLE n 1.092 0.0100 0.982 0.0163 +KYT C18 H462 SINGLE n 1.092 0.0100 0.982 0.0163 +KYT C19 H471 SINGLE n 1.092 0.0100 0.980 0.0163 +KYT C19 H472 SINGLE n 1.092 0.0100 0.980 0.0163 +KYT C20 H48 SINGLE n 1.092 0.0100 1.000 0.0100 +KYT C21 H49 SINGLE n 1.092 0.0100 0.987 0.0184 +KYT N4 H53 SINGLE n 1.013 0.0120 0.863 0.0172 +KYT C22 H511 SINGLE n 1.092 0.0100 0.990 0.0100 +KYT C22 H512 SINGLE n 1.092 0.0100 0.990 0.0100 +KYT C23 H50 SINGLE n 1.092 0.0100 0.987 0.0184 +KYT N5 H55 SINGLE n 1.013 0.0120 0.863 0.0172 loop_ _chem_comp_angle.comp_id @@ -276,172 +356,163 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KYT O2 C24 N4 123.000 3.000 -KYT O2 C24 N5 123.000 3.000 -KYT N4 C24 N5 120.000 3.000 -KYT C24 N4 H53 120.000 3.000 -KYT C24 N4 C21 121.500 3.000 -KYT H53 N4 C21 118.500 3.000 -KYT C24 N5 H55 120.000 3.000 -KYT C24 N5 C23 121.500 3.000 -KYT H55 N5 C23 118.500 3.000 -KYT N5 C23 H50 108.550 3.000 -KYT N5 C23 C21 110.000 3.000 -KYT N5 C23 C22 110.000 3.000 -KYT H50 C23 C21 108.340 3.000 -KYT H50 C23 C22 108.340 3.000 -KYT C21 C23 C22 111.000 3.000 -KYT C23 C21 H49 108.340 3.000 -KYT C23 C21 C20 111.000 3.000 -KYT C23 C21 N4 110.000 3.000 -KYT C20 C21 N4 110.000 3.000 -KYT H49 C21 C20 108.340 3.000 -KYT H49 C21 N4 108.550 3.000 -KYT C23 C22 H511 109.470 3.000 -KYT C23 C22 H512 109.470 3.000 -KYT C23 C22 S1 109.500 3.000 -KYT H511 C22 H512 107.900 3.000 -KYT H511 C22 S1 109.500 3.000 -KYT H512 C22 S1 109.500 3.000 -KYT C22 S1 C20 96.762 3.000 -KYT S1 C20 H48 109.500 3.000 -KYT S1 C20 C19 109.500 3.000 -KYT S1 C20 C21 109.500 3.000 -KYT H48 C20 C19 108.340 3.000 -KYT H48 C20 C21 108.340 3.000 -KYT C19 C20 C21 111.000 3.000 -KYT C20 C19 H471 109.470 3.000 -KYT C20 C19 H472 109.470 3.000 -KYT C20 C19 C18 111.000 3.000 -KYT H471 C19 H472 107.900 3.000 -KYT H471 C19 C18 109.470 3.000 -KYT H472 C19 C18 109.470 3.000 -KYT C19 C18 H461 109.470 3.000 -KYT C19 C18 H462 109.470 3.000 -KYT C19 C18 C17 111.000 3.000 -KYT H461 C18 H462 107.900 3.000 -KYT H461 C18 C17 109.470 3.000 -KYT H462 C18 C17 109.470 3.000 -KYT C18 C17 H451 109.470 3.000 -KYT C18 C17 H452 109.470 3.000 -KYT C18 C17 C16 111.000 3.000 -KYT H451 C17 H452 107.900 3.000 -KYT H451 C17 C16 109.470 3.000 -KYT H452 C17 C16 109.470 3.000 -KYT C17 C16 H401 109.470 3.000 -KYT C17 C16 H402 109.470 3.000 -KYT C17 C16 C15 109.470 3.000 -KYT H401 C16 H402 107.900 3.000 -KYT H401 C16 C15 109.470 3.000 -KYT H402 C16 C15 109.470 3.000 -KYT C16 C15 O1 120.500 3.000 -KYT C16 C15 N3 116.500 3.000 -KYT O1 C15 N3 123.000 3.000 -KYT C15 N3 C2 127.000 3.000 -KYT C15 N3 C14 127.000 3.000 -KYT C2 N3 C14 120.000 3.000 -KYT N3 C2 HAD2 109.470 3.000 -KYT N3 C2 HAD1 109.470 3.000 -KYT N3 C2 C1 105.000 3.000 -KYT HAD2 C2 HAD1 107.900 3.000 -KYT HAD2 C2 C1 109.470 3.000 -KYT HAD1 C2 C1 109.470 3.000 -KYT N3 C14 HAG1 109.470 3.000 -KYT N3 C14 HAG2 109.470 3.000 -KYT N3 C14 C13 105.000 3.000 -KYT HAG1 C14 HAG2 107.900 3.000 -KYT HAG1 C14 C13 109.470 3.000 -KYT HAG2 C14 C13 109.470 3.000 -KYT C14 C13 HAH 108.340 3.000 -KYT C14 C13 C1 111.000 3.000 -KYT C14 C13 N2 109.500 3.000 -KYT HAH C13 C1 108.340 3.000 -KYT HAH C13 N2 109.500 3.000 -KYT C1 C13 N2 109.500 3.000 -KYT C13 C1 HAE 108.340 3.000 -KYT C13 C1 N1 109.500 3.000 -KYT C13 C1 C2 111.000 3.000 -KYT HAE C1 N1 109.500 3.000 -KYT HAE C1 C2 108.340 3.000 -KYT N1 C1 C2 109.500 3.000 -KYT C1 N1 HAF2 109.500 3.000 -KYT C1 N1 HAF1 109.500 3.000 -KYT C1 N1 RU1 109.500 3.000 -KYT HAF2 N1 HAF1 109.500 3.000 -KYT HAF2 N1 RU1 109.500 3.000 -KYT HAF1 N1 RU1 109.500 3.000 -KYT C13 N2 HAI1 109.500 3.000 -KYT C13 N2 HAI2 109.500 3.000 -KYT C13 N2 RU1 109.500 3.000 -KYT HAI1 N2 HAI2 109.500 3.000 -KYT HAI1 N2 RU1 109.500 3.000 -KYT HAI2 N2 RU1 109.500 3.000 -KYT N2 RU1 CL1 60.000 3.000 -KYT N2 RU1 C12 120.000 3.000 -KYT N2 RU1 N1 90.000 3.000 -KYT N2 RU1 C3 90.000 3.000 -KYT N2 RU1 C8 180.000 3.000 -KYT CL1 RU1 C12 180.000 3.000 -KYT N1 RU1 C3 180.000 3.000 -KYT N1 RU1 C8 90.000 3.000 -KYT C3 RU1 C8 90.000 3.000 -KYT CL1 RU1 N1 90.000 3.000 -KYT C12 RU1 N1 90.000 3.000 -KYT CL1 RU1 C3 90.000 3.000 -KYT C12 RU1 C3 90.000 3.000 -KYT CL1 RU1 C8 120.000 3.000 -KYT C12 RU1 C8 60.000 3.000 -KYT RU1 C12 H4 109.500 3.000 -KYT RU1 C12 C9 109.500 3.000 -KYT RU1 C12 C11 109.500 3.000 -KYT H4 C12 C9 108.810 3.000 -KYT H4 C12 C11 108.810 3.000 -KYT C9 C12 C11 109.470 3.000 -KYT C12 C9 C10 120.000 3.000 -KYT C12 C9 C8 120.000 3.000 -KYT C10 C9 C8 120.000 3.000 -KYT C9 C10 H93C 109.470 3.000 -KYT C9 C10 H92C 109.470 3.000 -KYT C9 C10 H91C 109.470 3.000 -KYT H93C C10 H92C 109.470 3.000 -KYT H93C C10 H91C 109.470 3.000 -KYT H92C C10 H91C 109.470 3.000 -KYT C9 C8 H2 108.810 3.000 -KYT C9 C8 C7 109.470 3.000 -KYT C9 C8 RU1 109.500 3.000 -KYT H2 C8 C7 108.810 3.000 -KYT H2 C8 RU1 109.500 3.000 -KYT C7 C8 RU1 109.500 3.000 -KYT C8 C7 H1 120.000 3.000 -KYT C8 C7 C3 120.500 3.000 -KYT H1 C7 C3 120.000 3.000 -KYT C12 C11 H5 120.000 3.000 -KYT C12 C11 C3 120.500 3.000 -KYT H5 C11 C3 120.000 3.000 -KYT C11 C3 C4 109.470 3.000 -KYT C11 C3 RU1 109.500 3.000 -KYT C11 C3 C7 109.500 3.000 -KYT RU1 C3 C7 109.500 3.000 -KYT C4 C3 RU1 109.500 3.000 -KYT C4 C3 C7 109.470 3.000 -KYT C3 C4 H10 108.340 3.000 -KYT C3 C4 C6 111.000 3.000 -KYT C3 C4 C5 111.000 3.000 -KYT H10 C4 C6 108.340 3.000 -KYT H10 C4 C5 108.340 3.000 -KYT C6 C4 C5 111.000 3.000 -KYT C4 C6 H73C 109.470 3.000 -KYT C4 C6 H72C 109.470 3.000 -KYT C4 C6 H71C 109.470 3.000 -KYT H73C C6 H72C 109.470 3.000 -KYT H73C C6 H71C 109.470 3.000 -KYT H72C C6 H71C 109.470 3.000 -KYT C4 C5 H83C 109.470 3.000 -KYT C4 C5 H82C 109.470 3.000 -KYT C4 C5 H81C 109.470 3.000 -KYT H83C C5 H82C 109.470 3.000 -KYT H83C C5 H81C 109.470 3.000 -KYT H82C C5 H81C 109.470 3.000 +KYT RU1 N2 C13 109.47 5.0 +KYT RU1 N2 HAI1 109.47 5.0 +KYT RU1 N2 HAI2 109.47 5.0 +KYT RU1 N1 C1 109.47 5.0 +KYT RU1 N1 HAF1 109.47 5.0 +KYT RU1 N1 HAF2 109.47 5.0 +KYT C1 N1 HAF1 109.095 3.00 +KYT C1 N1 HAF2 109.095 3.00 +KYT HAF1 N1 HAF2 110.064 3.00 +KYT N1 C1 C2 113.448 3.00 +KYT N1 C1 C13 113.183 2.82 +KYT N1 C1 HAE 110.424 3.00 +KYT C2 C1 C13 102.800 2.33 +KYT C2 C1 HAE 108.725 1.81 +KYT C13 C1 HAE 108.819 1.50 +KYT C1 C2 N3 103.412 2.05 +KYT C1 C2 HAD1 111.452 2.02 +KYT C1 C2 HAD2 111.452 2.02 +KYT N3 C2 HAD1 111.011 1.50 +KYT N3 C2 HAD2 111.011 1.50 +KYT HAD1 C2 HAD2 109.265 1.50 +KYT C4 C3 C7 121.065 1.83 +KYT C4 C3 C11 121.065 1.83 +KYT C7 C3 C11 117.870 1.50 +KYT C3 C4 C5 111.981 3.00 +KYT C3 C4 C6 111.981 3.00 +KYT C3 C4 H10 106.823 3.00 +KYT C5 C4 C6 110.205 1.68 +KYT C5 C4 H10 107.636 1.50 +KYT C6 C4 H10 107.636 1.50 +KYT C4 C5 H81C 109.530 1.50 +KYT C4 C5 H82C 109.530 1.50 +KYT C4 C5 H83C 109.530 1.50 +KYT H81C C5 H82C 109.394 1.50 +KYT H81C C5 H83C 109.394 1.50 +KYT H82C C5 H83C 109.394 1.50 +KYT C4 C6 H71C 109.530 1.50 +KYT C4 C6 H72C 109.530 1.50 +KYT C4 C6 H73C 109.530 1.50 +KYT H71C C6 H72C 109.394 1.50 +KYT H71C C6 H73C 109.394 1.50 +KYT H72C C6 H73C 109.394 1.50 +KYT C3 C7 C8 120.951 1.50 +KYT C3 C7 H1 119.452 1.50 +KYT C8 C7 H1 119.591 1.50 +KYT C7 C8 C9 121.194 1.50 +KYT C7 C8 H2 119.528 1.50 +KYT C9 C8 H2 119.278 1.50 +KYT C8 C9 C10 121.074 1.75 +KYT C8 C9 C12 117.851 1.50 +KYT C10 C9 C12 121.074 1.75 +KYT C9 C10 H91C 109.565 1.50 +KYT C9 C10 H92C 109.565 1.50 +KYT C9 C10 H93C 109.565 1.50 +KYT H91C C10 H92C 109.334 1.91 +KYT H91C C10 H93C 109.334 1.91 +KYT H92C C10 H93C 109.334 1.91 +KYT C3 C11 C12 120.951 1.50 +KYT C3 C11 H5 119.452 1.50 +KYT C12 C11 H5 119.591 1.50 +KYT C9 C12 C11 121.194 1.50 +KYT C9 C12 H4 119.278 1.50 +KYT C11 C12 H4 119.528 1.50 +KYT C13 N2 HAI1 109.095 3.00 +KYT C13 N2 HAI2 109.095 3.00 +KYT HAI1 N2 HAI2 110.064 3.00 +KYT C1 C13 N2 113.183 2.82 +KYT C1 C13 C14 102.800 2.33 +KYT C1 C13 HAH 108.819 1.50 +KYT N2 C13 C14 113.448 3.00 +KYT N2 C13 HAH 110.424 3.00 +KYT C14 C13 HAH 108.725 1.81 +KYT C13 C14 N3 103.412 2.05 +KYT C13 C14 HAG1 111.452 2.02 +KYT C13 C14 HAG2 111.452 2.02 +KYT N3 C14 HAG1 111.011 1.50 +KYT N3 C14 HAG2 111.011 1.50 +KYT HAG1 C14 HAG2 109.265 1.50 +KYT C2 N3 C14 110.102 1.50 +KYT C2 N3 C15 124.949 3.00 +KYT C14 N3 C15 124.949 3.00 +KYT N3 C15 O1 120.506 2.36 +KYT N3 C15 C16 118.142 2.12 +KYT O1 C15 C16 121.352 2.66 +KYT C15 C16 C17 113.130 2.65 +KYT C15 C16 H401 109.170 1.50 +KYT C15 C16 H402 109.170 1.50 +KYT C17 C16 H401 109.152 1.50 +KYT C17 C16 H402 109.152 1.50 +KYT H401 C16 H402 107.369 2.13 +KYT C16 C17 C18 114.758 3.00 +KYT C16 C17 H451 108.874 1.50 +KYT C16 C17 H452 108.874 1.50 +KYT C18 C17 H451 108.606 1.80 +KYT C18 C17 H452 108.606 1.80 +KYT H451 C17 H452 107.566 1.82 +KYT C17 C18 C19 112.579 3.00 +KYT C17 C18 H461 108.661 1.50 +KYT C17 C18 H462 108.661 1.50 +KYT C19 C18 H461 109.093 1.50 +KYT C19 C18 H462 109.093 1.50 +KYT H461 C18 H462 107.572 1.94 +KYT C18 C19 C20 114.367 3.00 +KYT C18 C19 H471 108.645 1.50 +KYT C18 C19 H472 108.645 1.50 +KYT C20 C19 H471 108.636 1.50 +KYT C20 C19 H472 108.636 1.50 +KYT H471 C19 H472 107.591 1.50 +KYT C19 C20 C21 115.638 3.00 +KYT C19 C20 S1 112.468 3.00 +KYT C19 C20 H48 107.958 1.50 +KYT C21 C20 S1 104.439 3.00 +KYT C21 C20 H48 108.008 1.50 +KYT S1 C20 H48 107.905 1.50 +KYT C20 C21 N4 114.000 3.00 +KYT C20 C21 C23 108.461 1.50 +KYT C20 C21 H49 110.742 1.50 +KYT N4 C21 C23 102.833 1.50 +KYT N4 C21 H49 110.185 1.50 +KYT C23 C21 H49 110.728 1.50 +KYT C21 N4 C24 113.758 1.58 +KYT C21 N4 H53 124.258 3.00 +KYT C24 N4 H53 121.984 3.00 +KYT C20 S1 C22 89.912 3.00 +KYT S1 C22 C23 106.405 3.00 +KYT S1 C22 H511 110.460 1.50 +KYT S1 C22 H512 110.460 1.50 +KYT C23 C22 H511 110.391 1.50 +KYT C23 C22 H512 110.391 1.50 +KYT H511 C22 H512 108.555 1.50 +KYT C21 C23 C22 108.476 3.00 +KYT C21 C23 N5 102.833 1.50 +KYT C21 C23 H50 110.728 1.50 +KYT C22 C23 N5 114.000 3.00 +KYT C22 C23 H50 110.608 1.50 +KYT N5 C23 H50 110.185 1.50 +KYT C23 N5 C24 113.758 1.58 +KYT C23 N5 H55 124.258 3.00 +KYT C24 N5 H55 121.984 3.00 +KYT N4 C24 N5 108.208 1.50 +KYT N4 C24 O2 125.896 1.55 +KYT N5 C24 O2 125.896 1.55 +KYT N1 RU1 C3 135.584 5.0 +KYT N1 RU1 C8 135.586 5.0 +KYT N1 RU1 C12 81.786 5.0 +KYT N1 RU1 N2 81.785 5.0 +KYT N1 RU1 CL1 81.786 5.0 +KYT C3 RU1 C8 81.785 5.0 +KYT C3 RU1 C12 81.786 5.0 +KYT C3 RU1 N2 135.586 5.0 +KYT C3 RU1 CL1 81.786 5.0 +KYT C8 RU1 C12 81.785 5.0 +KYT C8 RU1 N2 81.793 5.0 +KYT C8 RU1 CL1 135.586 5.0 +KYT C12 RU1 N2 135.586 5.0 +KYT C12 RU1 CL1 135.584 5.0 +KYT N2 RU1 CL1 81.785 5.0 loop_ _chem_comp_tor.comp_id @@ -453,43 +524,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KYT CONST_1 O2 C24 N4 C21 180.000 0.000 0 -KYT CONST_2 O2 C24 N5 C23 180.000 0.000 0 -KYT var_1 C24 N5 C23 C22 -120.000 20.000 3 -KYT var_2 N5 C23 C21 C20 -120.000 20.000 3 -KYT var_3 C23 C21 N4 C24 0.000 20.000 3 -KYT var_4 N5 C23 C22 S1 90.000 20.000 3 -KYT var_5 C23 C22 S1 C20 30.000 20.000 1 -KYT var_6 C22 S1 C20 C19 -150.000 20.000 1 -KYT var_7 S1 C20 C21 C23 30.000 20.000 3 -KYT var_8 S1 C20 C19 C18 -73.711 20.000 3 -KYT var_9 C20 C19 C18 C17 179.721 20.000 3 -KYT var_10 C19 C18 C17 C16 -174.165 20.000 3 -KYT var_11 C18 C17 C16 C15 -178.898 20.000 3 -KYT var_12 C17 C16 C15 N3 -161.313 20.000 3 -KYT CONST_3 C16 C15 N3 C14 180.000 0.000 0 -KYT var_13 C15 N3 C2 C1 180.000 20.000 1 -KYT var_14 C15 N3 C14 C13 180.000 20.000 1 -KYT var_15 N3 C14 C13 N2 -150.000 20.000 3 -KYT var_16 C14 C13 C1 N1 150.000 20.000 3 -KYT var_17 C13 C1 C2 N3 -30.000 20.000 3 -KYT var_18 C13 C1 N1 RU1 60.000 20.000 1 -KYT var_19 C14 C13 N2 RU1 150.000 20.000 1 -KYT var_20 C13 N2 RU1 N1 0.000 20.000 1 -KYT var_21 C1 N1 RU1 N2 0.000 20.000 1 -KYT var_22 C7 C3 RU1 C12 0.000 20.000 1 -KYT var_23 C9 C8 RU1 C3 0.000 20.000 1 -KYT var_24 C9 C12 RU1 C3 0.000 20.000 1 -KYT var_25 RU1 C12 C9 C8 52.704 20.000 3 -KYT var_26 C12 C9 C10 H91C -71.454 20.000 1 -KYT var_27 C12 C9 C8 C7 3.291 20.000 3 -KYT var_28 C9 C8 C7 C3 -4.120 20.000 1 -KYT var_29 RU1 C12 C11 C3 -53.757 20.000 1 -KYT var_30 C12 C11 C3 C4 -179.411 20.000 1 -KYT var_31 C11 C3 C7 C8 3.919 20.000 1 -KYT var_32 C11 C3 C4 C5 -53.772 20.000 1 -KYT var_33 C3 C4 C6 H71C 175.740 20.000 3 -KYT var_34 C3 C4 C5 H81C -171.220 20.000 3 +KYT sp2_sp3_31 C8 C9 C10 H91C 150.000 20.0 6 +KYT const_13 C11 C12 C9 C8 0.000 0.0 1 +KYT const_16 H4 C12 C9 C10 0.000 0.0 1 +KYT const_17 C3 C11 C12 C9 0.000 0.0 1 +KYT const_20 H5 C11 C12 H4 0.000 0.0 1 +KYT sp3_sp3_82 C1 C13 N2 HAI1 180.000 10.0 3 +KYT sp3_sp3_13 N2 C13 C14 N3 180.000 10.0 3 +KYT sp2_sp3_10 C15 N3 C14 C13 180.000 20.0 6 +KYT sp2_sp2_33 C16 C15 N3 C2 180.000 5.0 2 +KYT sp2_sp2_36 O1 C15 N3 C14 180.000 5.0 2 +KYT sp2_sp3_41 O1 C15 C16 C17 -60.000 20.0 6 +KYT sp3_sp3_49 C2 C1 N1 HAF1 180.000 10.0 3 +KYT sp3_sp3_88 C15 C16 C17 C18 180.000 10.0 3 +KYT sp3_sp3_97 C16 C17 C18 C19 180.000 10.0 3 +KYT sp3_sp3_106 C17 C18 C19 C20 180.000 10.0 3 +KYT sp3_sp3_115 C18 C19 C20 C21 180.000 10.0 3 +KYT sp3_sp3_23 C19 C20 C21 N4 60.000 10.0 3 +KYT sp3_sp3_125 C19 C20 S1 C22 60.000 10.0 3 +KYT sp2_sp3_14 C24 N4 C21 C20 120.000 20.0 6 +KYT sp3_sp3_28 C20 C21 C23 C22 -60.000 10.0 3 +KYT sp2_sp2_21 N5 C24 N4 C21 0.000 5.0 1 +KYT sp2_sp2_24 O2 C24 N4 H53 0.000 5.0 1 +KYT sp3_sp3_46 C23 C22 S1 C20 -60.000 10.0 3 +KYT sp3_sp3_37 S1 C22 C23 C21 60.000 10.0 3 +KYT sp2_sp3_19 C24 N5 C23 C21 0.000 20.0 6 +KYT sp3_sp3_59 N1 C1 C13 N2 180.000 10.0 3 +KYT sp3_sp3_4 N1 C1 C2 N3 -60.000 10.0 3 +KYT sp2_sp2_25 N4 C24 N5 C23 0.000 5.0 1 +KYT sp2_sp2_28 O2 C24 N5 H55 0.000 5.0 1 +KYT sp2_sp3_4 C15 N3 C2 C1 180.000 20.0 6 +KYT const_29 C12 C11 C3 C7 0.000 0.0 1 +KYT const_32 H5 C11 C3 C4 0.000 0.0 1 +KYT sp2_sp3_26 C7 C3 C4 C5 -90.000 20.0 6 +KYT const_sp2_sp2_1 C11 C3 C7 C8 0.000 0.0 1 +KYT const_sp2_sp2_4 C4 C3 C7 H1 0.000 0.0 1 +KYT sp3_sp3_67 C6 C4 C5 H81C 60.000 10.0 3 +KYT sp3_sp3_73 C5 C4 C6 H71C 180.000 10.0 3 +KYT const_sp2_sp2_5 C3 C7 C8 C9 0.000 0.0 1 +KYT const_sp2_sp2_8 H1 C7 C8 H2 0.000 0.0 1 +KYT const_sp2_sp2_9 C7 C8 C9 C12 0.000 0.0 1 +KYT const_12 H2 C8 C9 C10 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -499,58 +574,91 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -KYT chir_01 C1 N1 C2 C13 positiv . . . . . -KYT chir_02 C3 RU1 C4 C7 positiv . . . . . -KYT chir_03 C4 C3 C5 C6 negativ . . . . . -KYT chir_04 C8 RU1 C7 C9 negativ . . . . . -KYT chir_05 C12 RU1 C9 C11 negativ . . . . . -KYT chir_06 C13 C1 N2 C14 positiv . . . . . -KYT chir_07 C20 C19 C21 S1 negativ . . . . . -KYT chir_08 C21 C20 N4 C23 negativ . . . . . -KYT chir_09 C23 C21 C22 N5 positiv . . . . . -KYT chir_10 RU1 N1 C3 C12 cross6 C8 . CL1 N2 . +KYT chir_1 C1 N1 C13 C2 negative +KYT chir_2 C13 N2 C1 C14 negative +KYT chir_3 C20 S1 C21 C19 positive +KYT chir_4 C21 N4 C20 C23 positive +KYT chir_5 C23 N5 C22 C21 negative +KYT chir_6 C4 C3 C5 C6 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KYT plan-1 C7 0.020 -KYT plan-1 C3 0.020 -KYT plan-1 C8 0.020 -KYT plan-1 H1 0.020 -KYT plan-2 C9 0.020 -KYT plan-2 C8 0.020 -KYT plan-2 C10 0.020 -KYT plan-2 C12 0.020 -KYT plan-3 C11 0.020 -KYT plan-3 C3 0.020 -KYT plan-3 C12 0.020 -KYT plan-3 H5 0.020 -KYT plan-4 N3 0.020 -KYT plan-4 C2 0.020 -KYT plan-4 C14 0.020 -KYT plan-4 C15 0.020 -KYT plan-5 C15 0.020 -KYT plan-5 N3 0.020 -KYT plan-5 O1 0.020 -KYT plan-5 C16 0.020 -KYT plan-6 N4 0.020 -KYT plan-6 C21 0.020 +KYT plan-1 C10 0.020 +KYT plan-1 C11 0.020 +KYT plan-1 C12 0.020 +KYT plan-1 C3 0.020 +KYT plan-1 C4 0.020 +KYT plan-1 C7 0.020 +KYT plan-1 C8 0.020 +KYT plan-1 C9 0.020 +KYT plan-1 H1 0.020 +KYT plan-1 H2 0.020 +KYT plan-1 H4 0.020 +KYT plan-1 H5 0.020 +KYT plan-2 C14 0.020 +KYT plan-2 C15 0.020 +KYT plan-2 C2 0.020 +KYT plan-2 N3 0.020 +KYT plan-3 C15 0.020 +KYT plan-3 C16 0.020 +KYT plan-3 N3 0.020 +KYT plan-3 O1 0.020 +KYT plan-4 C21 0.020 +KYT plan-4 C24 0.020 +KYT plan-4 H53 0.020 +KYT plan-4 N4 0.020 +KYT plan-5 C23 0.020 +KYT plan-5 C24 0.020 +KYT plan-5 H55 0.020 +KYT plan-5 N5 0.020 KYT plan-6 C24 0.020 -KYT plan-6 H53 0.020 -KYT plan-7 N5 0.020 -KYT plan-7 C23 0.020 -KYT plan-7 C24 0.020 -KYT plan-7 H55 0.020 -KYT plan-8 C24 0.020 -KYT plan-8 N4 0.020 -KYT plan-8 N5 0.020 -KYT plan-8 O2 0.020 -KYT plan-8 H53 0.020 -KYT plan-8 H55 0.020 +KYT plan-6 N4 0.020 +KYT plan-6 N5 0.020 +KYT plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KYT ring-1 C3 YES +KYT ring-1 C7 YES +KYT ring-1 C8 YES +KYT ring-1 C9 YES +KYT ring-1 C11 YES +KYT ring-1 C12 YES +KYT ring-2 C1 NO +KYT ring-2 C2 NO +KYT ring-2 C13 NO +KYT ring-2 C14 NO +KYT ring-2 N3 NO +KYT ring-3 C20 NO +KYT ring-3 C21 NO +KYT ring-3 S1 NO +KYT ring-3 C22 NO +KYT ring-3 C23 NO +KYT ring-4 C21 NO +KYT ring-4 N4 NO +KYT ring-4 C23 NO +KYT ring-4 N5 NO +KYT ring-4 C24 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KYT acedrg 290 "dictionary generator" +KYT acedrg_database 12 "data source" +KYT rdkit 2019.09.1 "Chemoinformatics tool" +KYT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +KYT servalcat 0.4.62 'optimization tool' diff --git a/l/L2D.cif b/l/L2D.cif new file mode 100644 index 0000000000..8b3709b5c4 --- /dev/null +++ b/l/L2D.cif @@ -0,0 +1,482 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +L2D L2D . NON-POLYMER 56 30 . + +data_comp_L2D + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +L2D FE FE FE FE 2.00 -1.391 -3.905 -34.453 +L2D CAK CAK C CR16 0 -1.240 -6.865 -31.634 +L2D CAG CAG C CR16 0 -0.266 -7.779 -31.985 +L2D CAE CAE C CR16 0 0.264 -7.739 -33.251 +L2D CAI CAI C CR16 0 -0.200 -6.787 -34.125 +L2D NAU NAU N NRD6 0 -1.142 -5.885 -33.809 +L2D CAY CAY C CR6 0 -1.659 -5.932 -32.569 +L2D CAS CAS C CH2 0 -2.722 -4.917 -32.228 +L2D N N N N30 0 -3.214 -4.091 -33.387 +L2D CA CA C CH2 0 -4.015 -4.899 -34.371 +L2D C C C C 0 -3.609 -4.693 -35.818 +L2D OXT OXT O OC -1 -2.400 -4.500 -36.042 +L2D O O O O 0 -4.512 -4.734 -36.681 +L2D CBA CBA C CH1 0 -3.628 -2.608 -33.061 +L2D CAO CAO C CH2 0 -5.091 -2.411 -32.612 +L2D CAM CAM C CH2 0 -5.439 -0.952 -32.299 +L2D CAN CAN C CH2 0 -5.120 -0.042 -33.479 +L2D CAP CAP C CH2 0 -3.653 -0.168 -33.899 +L2D CBB CBB C CH1 0 -3.222 -1.620 -34.194 +L2D NBD NBD N N30 0 -1.723 -1.805 -34.613 +L2D CAR CAR C CH2 0 -0.637 -1.269 -33.722 +L2D CAX CAX C C 0 0.299 -2.330 -33.185 +L2D OAD OAD O OC -1 -0.216 -3.434 -32.936 +L2D OAB OAB O O 0 1.502 -2.033 -33.031 +L2D CAT CAT C CH2 0 -1.415 -1.643 -36.077 +L2D CAZ CAZ C CR6 0 -0.233 -2.433 -36.578 +L2D CAL CAL C CR16 0 0.432 -2.063 -37.737 +L2D CAH CAH C CR16 0 1.511 -2.813 -38.163 +L2D CAF CAF C CR16 0 1.896 -3.907 -37.431 +L2D CAJ CAJ C CR16 0 1.190 -4.216 -36.295 +L2D NAV NAV N NRD6 0 0.137 -3.507 -35.859 +L2D H1 H1 H H 0 -1.613 -6.874 -30.781 +L2D H2 H2 H H 0 0.032 -8.422 -31.362 +L2D H3 H3 H H 0 0.930 -8.351 -33.516 +L2D H4 H4 H H 0 0.164 -6.761 -34.994 +L2D H5 H5 H H 0 -3.497 -5.391 -31.825 +L2D H6 H6 H H 0 -2.357 -4.317 -31.527 +L2D H7 H7 H H 0 -3.908 -5.853 -34.190 +L2D H8 H8 H H 0 -4.964 -4.692 -34.283 +L2D H9 H9 H H 0 -3.076 -2.342 -32.270 +L2D H10 H10 H H 0 -5.255 -2.957 -31.811 +L2D H11 H11 H H 0 -5.696 -2.730 -33.318 +L2D H12 H12 H H 0 -6.396 -0.886 -32.088 +L2D H13 H13 H H 0 -4.934 -0.657 -31.509 +L2D H14 H14 H H 0 -5.700 -0.272 -34.238 +L2D H15 H15 H H 0 -5.306 0.889 -33.229 +L2D H16 H16 H H 0 -3.504 0.377 -34.704 +L2D H17 H17 H H 0 -3.090 0.203 -33.183 +L2D H18 H18 H H 0 -3.761 -1.896 -34.991 +L2D H19 H19 H H 0 -1.027 -0.844 -32.934 +L2D H20 H20 H H 0 -0.116 -0.592 -34.196 +L2D H21 H21 H H 0 -2.208 -1.908 -36.610 +L2D H22 H22 H H 0 -1.257 -0.678 -36.259 +L2D H23 H23 H H 0 0.155 -1.316 -38.219 +L2D H24 H24 H H 0 1.977 -2.575 -38.949 +L2D H25 H25 H H 0 2.629 -4.436 -37.701 +L2D H26 H26 H H 0 1.457 -4.966 -35.793 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L2D CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L2D CAG C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L2D CAE C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L2D CAI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L2D NAU N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L2D CAY C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L2D CAS C(C[6a]C[6a]N[6a])(NC[6]C)(H)2 +L2D N N(C[6]C[6]2H)(CC[6a]HH)(CCHH) +L2D CA C(NC[6]C)(COO)(H)2 +L2D C C(CHHN)(O)2 +L2D OXT O(CCO) +L2D O O(CCO) +L2D CBA C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCC)(H){1|C<4>,4|H<1>} +L2D CAO C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +L2D CAM C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +L2D CAN C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +L2D CAP C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +L2D CBB C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCC)(H){1|C<4>,4|H<1>} +L2D NBD N(C[6]C[6]2H)(CC[6a]HH)(CCHH) +L2D CAR C(NC[6]C)(COO)(H)2 +L2D CAX C(CHHN)(O)2 +L2D OAD O(CCO) +L2D OAB O(CCO) +L2D CAT C(C[6a]C[6a]N[6a])(NC[6]C)(H)2 +L2D CAZ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L2D CAL C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L2D CAH C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L2D CAF C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L2D CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L2D NAV N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L2D H1 H(C[6a]C[6a]2) +L2D H2 H(C[6a]C[6a]2) +L2D H3 H(C[6a]C[6a]2) +L2D H4 H(C[6a]C[6a]N[6a]) +L2D H5 H(CC[6a]HN) +L2D H6 H(CC[6a]HN) +L2D H7 H(CCHN) +L2D H8 H(CCHN) +L2D H9 H(C[6]C[6]2N) +L2D H10 H(C[6]C[6]2H) +L2D H11 H(C[6]C[6]2H) +L2D H12 H(C[6]C[6]2H) +L2D H13 H(C[6]C[6]2H) +L2D H14 H(C[6]C[6]2H) +L2D H15 H(C[6]C[6]2H) +L2D H16 H(C[6]C[6]2H) +L2D H17 H(C[6]C[6]2H) +L2D H18 H(C[6]C[6]2N) +L2D H19 H(CCHN) +L2D H20 H(CCHN) +L2D H21 H(CC[6a]HN) +L2D H22 H(CC[6a]HN) +L2D H23 H(C[6a]C[6a]2) +L2D H24 H(C[6a]C[6a]2) +L2D H25 H(C[6a]C[6a]2) +L2D H26 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +L2D NAV FE SING n 2.01 0.08 2.01 0.08 +L2D OXT FE SING n 1.91 0.08 1.91 0.08 +L2D NBD FE SING n 2.01 0.08 2.01 0.08 +L2D FE NAU SING n 2.01 0.08 2.01 0.08 +L2D FE OAD SING n 1.91 0.08 1.91 0.08 +L2D FE N SING n 2.01 0.08 2.01 0.08 +L2D CAL CAH DOUBLE y 1.381 0.0133 1.381 0.0133 +L2D CAH CAF SINGLE y 1.373 0.0137 1.373 0.0137 +L2D CAZ CAL SINGLE y 1.385 0.0104 1.385 0.0104 +L2D CAF CAJ DOUBLE y 1.373 0.0197 1.373 0.0197 +L2D CAZ NAV DOUBLE y 1.342 0.0100 1.342 0.0100 +L2D CAT CAZ SINGLE n 1.503 0.0104 1.503 0.0104 +L2D CAJ NAV SINGLE y 1.342 0.0111 1.342 0.0111 +L2D NBD CAT SINGLE n 1.475 0.0153 1.475 0.0153 +L2D C OXT SINGLE n 1.249 0.0161 1.249 0.0161 +L2D C O DOUBLE n 1.249 0.0161 1.249 0.0161 +L2D CA C SINGLE n 1.518 0.0200 1.518 0.0200 +L2D CBB NBD SINGLE n 1.494 0.0200 1.494 0.0200 +L2D NBD CAR SINGLE n 1.472 0.0132 1.472 0.0132 +L2D CAP CBB SINGLE n 1.528 0.0100 1.528 0.0100 +L2D CBA CBB SINGLE n 1.537 0.0112 1.537 0.0112 +L2D CAN CAP SINGLE n 1.527 0.0109 1.527 0.0109 +L2D CAR CAX SINGLE n 1.518 0.0200 1.518 0.0200 +L2D CAI NAU DOUBLE y 1.342 0.0111 1.342 0.0111 +L2D CAE CAI SINGLE y 1.373 0.0197 1.373 0.0197 +L2D N CA SINGLE n 1.472 0.0132 1.472 0.0132 +L2D CAM CAN SINGLE n 1.513 0.0200 1.513 0.0200 +L2D NAU CAY SINGLE y 1.342 0.0100 1.342 0.0100 +L2D CAX OAD SINGLE n 1.249 0.0161 1.249 0.0161 +L2D CAX OAB DOUBLE n 1.249 0.0161 1.249 0.0161 +L2D N CBA SINGLE n 1.494 0.0200 1.494 0.0200 +L2D CAS N SINGLE n 1.475 0.0153 1.475 0.0153 +L2D CAG CAE DOUBLE y 1.373 0.0137 1.373 0.0137 +L2D CBA CAO SINGLE n 1.528 0.0100 1.528 0.0100 +L2D CAO CAM SINGLE n 1.527 0.0109 1.527 0.0109 +L2D CAY CAS SINGLE n 1.503 0.0104 1.503 0.0104 +L2D CAK CAY DOUBLE y 1.385 0.0104 1.385 0.0104 +L2D CAK CAG SINGLE y 1.381 0.0133 1.381 0.0133 +L2D CAK H1 SINGLE n 1.085 0.0150 0.931 0.0200 +L2D CAG H2 SINGLE n 1.085 0.0150 0.944 0.0160 +L2D CAE H3 SINGLE n 1.085 0.0150 0.943 0.0187 +L2D CAI H4 SINGLE n 1.085 0.0150 0.943 0.0157 +L2D CAS H5 SINGLE n 1.092 0.0100 0.991 0.0200 +L2D CAS H6 SINGLE n 1.092 0.0100 0.991 0.0200 +L2D CA H7 SINGLE n 1.092 0.0100 0.977 0.0100 +L2D CA H8 SINGLE n 1.092 0.0100 0.977 0.0100 +L2D CBA H9 SINGLE n 1.092 0.0100 1.000 0.0163 +L2D CAO H10 SINGLE n 1.092 0.0100 0.984 0.0109 +L2D CAO H11 SINGLE n 1.092 0.0100 0.984 0.0109 +L2D CAM H12 SINGLE n 1.092 0.0100 0.982 0.0133 +L2D CAM H13 SINGLE n 1.092 0.0100 0.982 0.0133 +L2D CAN H14 SINGLE n 1.092 0.0100 0.982 0.0133 +L2D CAN H15 SINGLE n 1.092 0.0100 0.982 0.0133 +L2D CAP H16 SINGLE n 1.092 0.0100 0.984 0.0109 +L2D CAP H17 SINGLE n 1.092 0.0100 0.984 0.0109 +L2D CBB H18 SINGLE n 1.092 0.0100 1.000 0.0163 +L2D CAR H19 SINGLE n 1.092 0.0100 0.977 0.0100 +L2D CAR H20 SINGLE n 1.092 0.0100 0.977 0.0100 +L2D CAT H21 SINGLE n 1.092 0.0100 0.991 0.0200 +L2D CAT H22 SINGLE n 1.092 0.0100 0.991 0.0200 +L2D CAL H23 SINGLE n 1.085 0.0150 0.931 0.0200 +L2D CAH H24 SINGLE n 1.085 0.0150 0.944 0.0160 +L2D CAF H25 SINGLE n 1.085 0.0150 0.943 0.0187 +L2D CAJ H26 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +L2D FE OXT C 109.47 5.0 +L2D FE OAD CAX 109.47 5.0 +L2D CAY CAK CAG 118.939 1.50 +L2D CAY CAK H1 120.404 1.50 +L2D CAG CAK H1 120.667 1.50 +L2D CAE CAG CAK 118.981 1.50 +L2D CAE CAG H2 120.525 1.50 +L2D CAK CAG H2 120.494 1.50 +L2D CAI CAE CAG 118.363 1.50 +L2D CAI CAE H3 120.751 1.50 +L2D CAG CAE H3 120.886 1.50 +L2D NAU CAI CAE 123.561 1.50 +L2D NAU CAI H4 117.950 1.50 +L2D CAE CAI H4 118.489 1.50 +L2D CAI NAU CAY 118.006 1.50 +L2D NAU CAY CAS 116.473 1.50 +L2D NAU CAY CAK 122.141 1.50 +L2D CAS CAY CAK 121.386 1.50 +L2D N CAS CAY 112.071 3.00 +L2D N CAS H5 109.056 1.86 +L2D N CAS H6 109.056 1.86 +L2D CAY CAS H5 109.349 1.50 +L2D CAY CAS H6 109.349 1.50 +L2D H5 CAS H6 107.799 1.50 +L2D CA N CBA 113.394 3.00 +L2D CA N CAS 111.829 3.00 +L2D CBA N CAS 113.081 2.77 +L2D C CA N 110.402 3.00 +L2D C CA H7 108.988 3.00 +L2D C CA H8 108.988 3.00 +L2D N CA H7 109.028 1.50 +L2D N CA H8 109.028 1.50 +L2D H7 CA H8 107.918 1.50 +L2D OXT C O 125.632 1.50 +L2D OXT C CA 117.184 3.00 +L2D O C CA 117.184 3.00 +L2D CBB CBA N 112.266 1.78 +L2D CBB CBA CAO 109.253 1.50 +L2D CBB CBA H9 106.949 1.50 +L2D N CBA CAO 115.099 1.50 +L2D N CBA H9 106.249 1.50 +L2D CAO CBA H9 106.711 1.50 +L2D CBA CAO CAM 110.922 1.50 +L2D CBA CAO H10 109.479 1.50 +L2D CBA CAO H11 109.479 1.50 +L2D CAM CAO H10 109.465 1.50 +L2D CAM CAO H11 109.465 1.50 +L2D H10 CAO H11 108.064 1.50 +L2D CAN CAM CAO 111.327 1.50 +L2D CAN CAM H12 109.360 1.50 +L2D CAN CAM H13 109.360 1.50 +L2D CAO CAM H12 109.346 1.50 +L2D CAO CAM H13 109.346 1.50 +L2D H12 CAM H13 108.037 1.50 +L2D CAP CAN CAM 111.327 1.50 +L2D CAP CAN H14 109.346 1.50 +L2D CAP CAN H15 109.346 1.50 +L2D CAM CAN H14 109.360 1.50 +L2D CAM CAN H15 109.360 1.50 +L2D H14 CAN H15 108.037 1.50 +L2D CBB CAP CAN 110.922 1.50 +L2D CBB CAP H16 109.479 1.50 +L2D CBB CAP H17 109.479 1.50 +L2D CAN CAP H16 109.465 1.50 +L2D CAN CAP H17 109.465 1.50 +L2D H16 CAP H17 108.064 1.50 +L2D NBD CBB CAP 115.099 1.50 +L2D NBD CBB CBA 112.266 1.78 +L2D NBD CBB H18 106.249 1.50 +L2D CAP CBB CBA 109.253 1.50 +L2D CAP CBB H18 106.711 1.50 +L2D CBA CBB H18 106.949 1.50 +L2D CAT NBD CBB 113.081 2.77 +L2D CAT NBD CAR 111.829 3.00 +L2D CBB NBD CAR 113.394 3.00 +L2D NBD CAR CAX 110.402 3.00 +L2D NBD CAR H19 109.028 1.50 +L2D NBD CAR H20 109.028 1.50 +L2D CAX CAR H19 108.988 3.00 +L2D CAX CAR H20 108.988 3.00 +L2D H19 CAR H20 107.918 1.50 +L2D CAR CAX OAD 117.184 3.00 +L2D CAR CAX OAB 117.184 3.00 +L2D OAD CAX OAB 125.632 1.50 +L2D CAZ CAT NBD 112.071 3.00 +L2D CAZ CAT H21 109.349 1.50 +L2D CAZ CAT H22 109.349 1.50 +L2D NBD CAT H21 109.056 1.86 +L2D NBD CAT H22 109.056 1.86 +L2D H21 CAT H22 107.799 1.50 +L2D CAL CAZ NAV 122.141 1.50 +L2D CAL CAZ CAT 121.386 1.50 +L2D NAV CAZ CAT 116.473 1.50 +L2D CAH CAL CAZ 118.939 1.50 +L2D CAH CAL H23 120.667 1.50 +L2D CAZ CAL H23 120.404 1.50 +L2D CAL CAH CAF 118.981 1.50 +L2D CAL CAH H24 120.494 1.50 +L2D CAF CAH H24 120.525 1.50 +L2D CAH CAF CAJ 118.363 1.50 +L2D CAH CAF H25 120.886 1.50 +L2D CAJ CAF H25 120.751 1.50 +L2D CAF CAJ NAV 123.561 1.50 +L2D CAF CAJ H26 118.489 1.50 +L2D NAV CAJ H26 117.950 1.50 +L2D CAZ NAV CAJ 118.006 1.50 +L2D OXT FE NAV 90.007 3.775 +L2D OXT FE NAU 90.007 3.775 +L2D OXT FE N 90.007 3.775 +L2D OXT FE NBD 90.007 3.775 +L2D OXT FE OAD 180.0 4.426 +L2D NAV FE NAU 90.023 6.215 +L2D NAV FE N 180.0 7.533 +L2D NAV FE NBD 90.023 6.215 +L2D NAV FE OAD 90.007 3.775 +L2D NAU FE N 90.023 6.215 +L2D NAU FE NBD 180.0 7.533 +L2D NAU FE OAD 90.007 3.775 +L2D N FE NBD 90.023 6.215 +L2D N FE OAD 90.007 3.775 +L2D NBD FE OAD 90.007 3.775 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +L2D const_37 CAE CAG CAK CAY 0.000 0.0 1 +L2D const_40 H2 CAG CAK H1 0.000 0.0 1 +L2D const_sp2_sp2_1 CAG CAK CAY NAU 0.000 0.0 1 +L2D const_sp2_sp2_4 H1 CAK CAY CAS 0.000 0.0 1 +L2D sp3_sp3_83 CAM CAO CBA N -60.000 10.0 3 +L2D sp3_sp3_5 N CBA CBB NBD 60.000 10.0 3 +L2D sp3_sp3_37 CAN CAM CAO CBA 60.000 10.0 3 +L2D sp3_sp3_28 CAO CAM CAN CAP -60.000 10.0 3 +L2D sp3_sp3_19 CAM CAN CAP CBB 60.000 10.0 3 +L2D sp3_sp3_11 CAN CAP CBB NBD 60.000 10.0 3 +L2D sp3_sp3_52 CAP CBB NBD CAT 180.000 10.0 3 +L2D sp3_sp3_59 CAX CAR NBD CAT -60.000 10.0 3 +L2D sp3_sp3_46 CAZ CAT NBD CAR 180.000 10.0 3 +L2D sp2_sp3_14 OAD CAX CAR NBD 120.000 20.0 6 +L2D const_13 CAI CAE CAG CAK 0.000 0.0 1 +L2D const_16 H3 CAE CAG H2 0.000 0.0 1 +L2D sp2_sp3_2 CAL CAZ CAT NBD -90.000 20.0 6 +L2D const_17 CAH CAL CAZ NAV 0.000 0.0 1 +L2D const_20 H23 CAL CAZ CAT 0.000 0.0 1 +L2D const_35 CAL CAZ NAV CAJ 0.000 0.0 1 +L2D const_21 CAF CAH CAL CAZ 0.000 0.0 1 +L2D const_24 H24 CAH CAL H23 0.000 0.0 1 +L2D const_25 CAJ CAF CAH CAL 0.000 0.0 1 +L2D const_28 H25 CAF CAH H24 0.000 0.0 1 +L2D const_29 CAH CAF CAJ NAV 0.000 0.0 1 +L2D const_32 H25 CAF CAJ H26 0.000 0.0 1 +L2D const_33 CAF CAJ NAV CAZ 0.000 0.0 1 +L2D const_sp2_sp2_9 CAG CAE CAI NAU 0.000 0.0 1 +L2D const_12 H3 CAE CAI H4 0.000 0.0 1 +L2D const_sp2_sp2_7 CAE CAI NAU CAY 0.000 0.0 1 +L2D const_sp2_sp2_5 CAK CAY NAU CAI 0.000 0.0 1 +L2D sp2_sp3_20 NAU CAY CAS N -90.000 20.0 6 +L2D sp3_sp3_76 CAY CAS N CA 180.000 10.0 3 +L2D sp3_sp3_71 CBB CBA N CA -60.000 10.0 3 +L2D sp3_sp3_65 C CA N CAS -60.000 10.0 3 +L2D sp2_sp3_8 OXT C CA N 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +L2D chir_1 CBA N CBB CAO negative +L2D chir_2 CBB NBD CBA CAP negative +L2D chir_3 N CBA CA CAS both +L2D chir_4 NBD CBB CAR CAT both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +L2D plan-1 CAE 0.020 +L2D plan-1 CAG 0.020 +L2D plan-1 CAI 0.020 +L2D plan-1 CAK 0.020 +L2D plan-1 CAS 0.020 +L2D plan-1 CAY 0.020 +L2D plan-1 H1 0.020 +L2D plan-1 H2 0.020 +L2D plan-1 H3 0.020 +L2D plan-1 H4 0.020 +L2D plan-1 NAU 0.020 +L2D plan-2 CAF 0.020 +L2D plan-2 CAH 0.020 +L2D plan-2 CAJ 0.020 +L2D plan-2 CAL 0.020 +L2D plan-2 CAT 0.020 +L2D plan-2 CAZ 0.020 +L2D plan-2 H23 0.020 +L2D plan-2 H24 0.020 +L2D plan-2 H25 0.020 +L2D plan-2 H26 0.020 +L2D plan-2 NAV 0.020 +L2D plan-3 C 0.020 +L2D plan-3 CA 0.020 +L2D plan-3 O 0.020 +L2D plan-3 OXT 0.020 +L2D plan-4 CAR 0.020 +L2D plan-4 CAX 0.020 +L2D plan-4 OAB 0.020 +L2D plan-4 OAD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L2D ring-1 CAK YES +L2D ring-1 CAG YES +L2D ring-1 CAE YES +L2D ring-1 CAI YES +L2D ring-1 NAU YES +L2D ring-1 CAY YES +L2D ring-2 CBA NO +L2D ring-2 CAO NO +L2D ring-2 CAM NO +L2D ring-2 CAN NO +L2D ring-2 CAP NO +L2D ring-2 CBB NO +L2D ring-3 CAZ YES +L2D ring-3 CAL YES +L2D ring-3 CAH YES +L2D ring-3 CAF YES +L2D ring-3 CAJ YES +L2D ring-3 NAV YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L2D acedrg 290 "dictionary generator" +L2D acedrg_database 12 "data source" +L2D rdkit 2019.09.1 "Chemoinformatics tool" +L2D servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +L2D servalcat 0.4.62 'optimization tool' diff --git a/l/L2M.cif b/l/L2M.cif new file mode 100644 index 0000000000..b006453634 --- /dev/null +++ b/l/L2M.cif @@ -0,0 +1,461 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +L2M L2M . NON-POLYMER 54 27 . + +data_comp_L2M + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +L2M FE1 FE1 FE FE 1.00 -35.859 22.198 -21.029 +L2M N1 N1 N N30 0 -35.381 20.772 -19.757 +L2M C1 C1 C CH3 0 -36.334 19.671 -19.468 +L2M O1 O1 O O 0 -38.527 20.478 -23.162 +L2M O2 O2 O OC -1 -37.414 21.515 -21.540 +L2M C2 C2 C CR16 0 -33.799 25.589 -19.431 +L2M C3 C3 C CR16 0 -37.348 25.513 -23.293 +L2M C4 C4 C CR16 0 -34.044 25.243 -18.127 +L2M C5 C5 C CR16 0 -36.477 25.401 -24.350 +L2M C6 C6 C CR16 0 -34.079 24.674 -20.413 +L2M C7 C7 C CR16 0 -37.243 24.615 -22.259 +L2M C8 C8 C CR16 0 -34.565 23.995 -17.853 +L2M C9 C9 C CR16 0 -35.530 24.395 -24.338 +L2M C10 C10 C CH2 0 -31.839 19.032 -20.207 +L2M C11 C11 C CH2 0 -31.862 18.876 -21.734 +L2M C12 C12 C CH2 0 -33.248 19.212 -19.624 +L2M C13 C13 C CH2 0 -32.656 20.001 -22.414 +L2M C14 C14 C CH2 0 -36.162 20.567 -23.283 +L2M C15 C15 C CH2 0 -35.390 21.756 -18.632 +L2M C16 C16 C CH2 0 -34.483 22.407 -23.177 +L2M N2 N2 N NRD6 0 -34.596 23.453 -20.181 +L2M N3 N3 N NRD6 0 -36.332 23.631 -22.224 +L2M C17 C17 C C 0 -37.479 20.876 -22.611 +L2M C18 C18 C CR6 0 -34.827 23.125 -18.900 +L2M C19 C19 C CR6 0 -35.486 23.526 -23.260 +L2M C20 C20 C CH1 0 -34.019 20.370 -20.293 +L2M C21 C21 C CH1 0 -34.074 20.151 -21.828 +L2M N4 N4 N N30 0 -35.033 21.177 -22.511 +L2M HA HA H H 0 -36.335 19.026 -20.200 +L2M HAA HAA H H 0 -37.237 20.026 -19.369 +L2M HAB HAB H H 0 -36.080 19.214 -18.643 +L2M HAE HAE H H 0 -33.444 26.435 -19.648 +L2M HAF HAF H H 0 -38.003 26.191 -23.277 +L2M HAG HAG H H 0 -33.860 25.849 -17.427 +L2M HAH HAH H H 0 -36.525 26.004 -25.075 +L2M HAI HAI H H 0 -33.911 24.918 -21.308 +L2M HAJ HAJ H H 0 -37.840 24.692 -21.534 +L2M HAK HAK H H 0 -34.739 23.739 -16.975 +L2M HAL HAL H H 0 -34.930 24.300 -25.044 +L2M HAM HAM H H 0 -31.286 19.808 -19.969 +L2M HAMA HAMA H H 0 -31.425 18.235 -19.809 +L2M HAN HAN H H 0 -32.262 18.010 -21.966 +L2M HANA HANA H H 0 -30.940 18.883 -22.073 +L2M HAO HAO H H 0 -33.175 19.390 -18.659 +L2M HAOA HAOA H H 0 -33.745 18.370 -19.736 +L2M HAP HAP H H 0 -32.723 19.811 -23.377 +L2M HAPA HAPA H H 0 -32.162 20.846 -22.308 +L2M HAR HAR H H 0 -36.179 20.916 -24.196 +L2M HARA HARA H H 0 -36.062 19.597 -23.341 +L2M HAS HAS H H 0 -34.885 21.355 -17.874 +L2M HASA HASA H H 0 -36.326 21.876 -18.320 +L2M HAT HAT H H 0 -33.695 22.732 -22.671 +L2M HATA HATA H H 0 -34.170 22.173 -24.091 +L2M HBA HBA H H 0 -33.433 21.168 -20.164 +L2M HBB HBB H H 0 -34.502 19.254 -21.952 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L2M N1 N(C[6]C[6]2H)(CC[6a]HH)(CH3) +L2M C1 C(NC[6]C)(H)3 +L2M O1 O(CCO) +L2M O2 O(CCO) +L2M C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L2M C3 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L2M C4 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L2M C5 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L2M C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L2M C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L2M C8 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L2M C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L2M C10 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +L2M C11 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +L2M C12 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +L2M C13 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +L2M C14 C(NC[6]C)(COO)(H)2 +L2M C15 C(C[6a]C[6a]N[6a])(NC[6]C)(H)2 +L2M C16 C(C[6a]C[6a]N[6a])(NC[6]C)(H)2 +L2M N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L2M N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L2M C17 C(CHHN)(O)2 +L2M C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L2M C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L2M C20 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCC)(H){1|C<4>,4|H<1>} +L2M C21 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NCC)(H){1|C<4>,4|H<1>} +L2M N4 N(C[6]C[6]2H)(CC[6a]HH)(CCHH) +L2M HA H(CHHN) +L2M HAA H(CHHN) +L2M HAB H(CHHN) +L2M HAE H(C[6a]C[6a]2) +L2M HAF H(C[6a]C[6a]2) +L2M HAG H(C[6a]C[6a]2) +L2M HAH H(C[6a]C[6a]2) +L2M HAI H(C[6a]C[6a]N[6a]) +L2M HAJ H(C[6a]C[6a]N[6a]) +L2M HAK H(C[6a]C[6a]2) +L2M HAL H(C[6a]C[6a]2) +L2M HAM H(C[6]C[6]2H) +L2M HAMA H(C[6]C[6]2H) +L2M HAN H(C[6]C[6]2H) +L2M HANA H(C[6]C[6]2H) +L2M HAO H(C[6]C[6]2H) +L2M HAOA H(C[6]C[6]2H) +L2M HAP H(C[6]C[6]2H) +L2M HAPA H(C[6]C[6]2H) +L2M HAR H(CCHN) +L2M HARA H(CCHN) +L2M HAS H(CC[6a]HN) +L2M HASA H(CC[6a]HN) +L2M HAT H(CC[6a]HN) +L2M HATA H(CC[6a]HN) +L2M HBA H(C[6]C[6]2N) +L2M HBB H(C[6]C[6]2N) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +L2M N1 FE1 SING n 1.9 0.03 1.9 0.03 +L2M FE1 O2 SING n 1.77 0.01 1.77 0.01 +L2M FE1 N3 SING n 1.9 0.03 1.9 0.03 +L2M FE1 N4 SING n 1.9 0.03 1.9 0.03 +L2M FE1 N2 SING n 1.9 0.03 1.9 0.03 +L2M N1 C1 SINGLE n 1.467 0.0100 1.467 0.0100 +L2M N1 C15 SINGLE n 1.471 0.0128 1.471 0.0128 +L2M N1 C20 SINGLE n 1.479 0.0132 1.479 0.0132 +L2M O1 C17 DOUBLE n 1.249 0.0161 1.249 0.0161 +L2M O2 C17 SINGLE n 1.249 0.0161 1.249 0.0161 +L2M C2 C4 DOUBLE y 1.373 0.0137 1.373 0.0137 +L2M C2 C6 SINGLE y 1.373 0.0197 1.373 0.0197 +L2M C3 C5 DOUBLE y 1.373 0.0137 1.373 0.0137 +L2M C3 C7 SINGLE y 1.373 0.0197 1.373 0.0197 +L2M C4 C8 SINGLE y 1.381 0.0133 1.381 0.0133 +L2M C5 C9 SINGLE y 1.381 0.0133 1.381 0.0133 +L2M C6 N2 DOUBLE y 1.342 0.0111 1.342 0.0111 +L2M C7 N3 DOUBLE y 1.342 0.0111 1.342 0.0111 +L2M C8 C18 DOUBLE y 1.385 0.0104 1.385 0.0104 +L2M C9 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +L2M C10 C11 SINGLE n 1.513 0.0200 1.513 0.0200 +L2M C10 C12 SINGLE n 1.527 0.0109 1.527 0.0109 +L2M C11 C13 SINGLE n 1.527 0.0109 1.527 0.0109 +L2M C12 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +L2M C13 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +L2M C14 C17 SINGLE n 1.518 0.0200 1.518 0.0200 +L2M C14 N4 SINGLE n 1.472 0.0132 1.472 0.0132 +L2M C15 C18 SINGLE n 1.503 0.0104 1.503 0.0104 +L2M C16 C19 SINGLE n 1.503 0.0104 1.503 0.0104 +L2M C16 N4 SINGLE n 1.475 0.0153 1.475 0.0153 +L2M N2 C18 SINGLE y 1.342 0.0100 1.342 0.0100 +L2M N3 C19 SINGLE y 1.342 0.0100 1.342 0.0100 +L2M C20 C21 SINGLE n 1.537 0.0112 1.537 0.0112 +L2M C21 N4 SINGLE n 1.494 0.0200 1.494 0.0200 +L2M C1 HA SINGLE n 1.092 0.0100 0.974 0.0200 +L2M C1 HAA SINGLE n 1.092 0.0100 0.974 0.0200 +L2M C1 HAB SINGLE n 1.092 0.0100 0.974 0.0200 +L2M C2 HAE SINGLE n 1.085 0.0150 0.943 0.0187 +L2M C3 HAF SINGLE n 1.085 0.0150 0.943 0.0187 +L2M C4 HAG SINGLE n 1.085 0.0150 0.944 0.0160 +L2M C5 HAH SINGLE n 1.085 0.0150 0.944 0.0160 +L2M C6 HAI SINGLE n 1.085 0.0150 0.943 0.0157 +L2M C7 HAJ SINGLE n 1.085 0.0150 0.943 0.0157 +L2M C8 HAK SINGLE n 1.085 0.0150 0.931 0.0200 +L2M C9 HAL SINGLE n 1.085 0.0150 0.931 0.0200 +L2M C10 HAM SINGLE n 1.092 0.0100 0.982 0.0133 +L2M C10 HAMA SINGLE n 1.092 0.0100 0.982 0.0133 +L2M C11 HAN SINGLE n 1.092 0.0100 0.982 0.0133 +L2M C11 HANA SINGLE n 1.092 0.0100 0.982 0.0133 +L2M C12 HAO SINGLE n 1.092 0.0100 0.984 0.0109 +L2M C12 HAOA SINGLE n 1.092 0.0100 0.984 0.0109 +L2M C13 HAP SINGLE n 1.092 0.0100 0.984 0.0109 +L2M C13 HAPA SINGLE n 1.092 0.0100 0.984 0.0109 +L2M C14 HAR SINGLE n 1.092 0.0100 0.977 0.0100 +L2M C14 HARA SINGLE n 1.092 0.0100 0.977 0.0100 +L2M C15 HAS SINGLE n 1.092 0.0100 0.991 0.0200 +L2M C15 HASA SINGLE n 1.092 0.0100 0.991 0.0200 +L2M C16 HAT SINGLE n 1.092 0.0100 0.991 0.0200 +L2M C16 HATA SINGLE n 1.092 0.0100 0.991 0.0200 +L2M C20 HBA SINGLE n 1.092 0.0100 1.000 0.0163 +L2M C21 HBB SINGLE n 1.092 0.0100 1.000 0.0163 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +L2M FE1 O2 C17 109.47 5.0 +L2M C1 N1 C15 110.432 1.50 +L2M C1 N1 C20 113.116 2.21 +L2M C15 N1 C20 113.081 2.77 +L2M N1 C1 HA 109.493 1.50 +L2M N1 C1 HAA 109.493 1.50 +L2M N1 C1 HAB 109.493 1.50 +L2M HA C1 HAA 109.370 1.93 +L2M HA C1 HAB 109.370 1.93 +L2M HAA C1 HAB 109.370 1.93 +L2M C4 C2 C6 118.363 1.50 +L2M C4 C2 HAE 120.886 1.50 +L2M C6 C2 HAE 120.751 1.50 +L2M C5 C3 C7 118.363 1.50 +L2M C5 C3 HAF 120.886 1.50 +L2M C7 C3 HAF 120.751 1.50 +L2M C2 C4 C8 118.981 1.50 +L2M C2 C4 HAG 120.525 1.50 +L2M C8 C4 HAG 120.494 1.50 +L2M C3 C5 C9 118.981 1.50 +L2M C3 C5 HAH 120.525 1.50 +L2M C9 C5 HAH 120.494 1.50 +L2M C2 C6 N2 123.561 1.50 +L2M C2 C6 HAI 118.489 1.50 +L2M N2 C6 HAI 117.950 1.50 +L2M C3 C7 N3 123.561 1.50 +L2M C3 C7 HAJ 118.489 1.50 +L2M N3 C7 HAJ 117.950 1.50 +L2M C4 C8 C18 118.939 1.50 +L2M C4 C8 HAK 120.667 1.50 +L2M C18 C8 HAK 120.404 1.50 +L2M C5 C9 C19 118.939 1.50 +L2M C5 C9 HAL 120.667 1.50 +L2M C19 C9 HAL 120.404 1.50 +L2M C11 C10 C12 111.327 1.50 +L2M C11 C10 HAM 109.360 1.50 +L2M C11 C10 HAMA 109.360 1.50 +L2M C12 C10 HAM 109.346 1.50 +L2M C12 C10 HAMA 109.346 1.50 +L2M HAM C10 HAMA 108.037 1.50 +L2M C10 C11 C13 111.327 1.50 +L2M C10 C11 HAN 109.360 1.50 +L2M C10 C11 HANA 109.360 1.50 +L2M C13 C11 HAN 109.346 1.50 +L2M C13 C11 HANA 109.346 1.50 +L2M HAN C11 HANA 108.037 1.50 +L2M C10 C12 C20 110.922 1.50 +L2M C10 C12 HAO 109.465 1.50 +L2M C10 C12 HAOA 109.465 1.50 +L2M C20 C12 HAO 109.479 1.50 +L2M C20 C12 HAOA 109.479 1.50 +L2M HAO C12 HAOA 108.064 1.50 +L2M C11 C13 C21 110.922 1.50 +L2M C11 C13 HAP 109.465 1.50 +L2M C11 C13 HAPA 109.465 1.50 +L2M C21 C13 HAP 109.479 1.50 +L2M C21 C13 HAPA 109.479 1.50 +L2M HAP C13 HAPA 108.064 1.50 +L2M C17 C14 N4 110.402 3.00 +L2M C17 C14 HAR 108.988 3.00 +L2M C17 C14 HARA 108.988 3.00 +L2M N4 C14 HAR 109.028 1.50 +L2M N4 C14 HARA 109.028 1.50 +L2M HAR C14 HARA 107.918 1.50 +L2M N1 C15 C18 112.071 3.00 +L2M N1 C15 HAS 109.056 1.86 +L2M N1 C15 HASA 109.056 1.86 +L2M C18 C15 HAS 109.349 1.50 +L2M C18 C15 HASA 109.349 1.50 +L2M HAS C15 HASA 107.799 1.50 +L2M C19 C16 N4 112.071 3.00 +L2M C19 C16 HAT 109.349 1.50 +L2M C19 C16 HATA 109.349 1.50 +L2M N4 C16 HAT 109.056 1.86 +L2M N4 C16 HATA 109.056 1.86 +L2M HAT C16 HATA 107.799 1.50 +L2M C6 N2 C18 118.006 1.50 +L2M C7 N3 C19 118.006 1.50 +L2M O1 C17 O2 125.632 1.50 +L2M O1 C17 C14 117.184 3.00 +L2M O2 C17 C14 117.184 3.00 +L2M C8 C18 C15 121.386 1.50 +L2M C8 C18 N2 122.141 1.50 +L2M C15 C18 N2 116.473 1.50 +L2M C9 C19 C16 121.386 1.50 +L2M C9 C19 N3 122.141 1.50 +L2M C16 C19 N3 116.473 1.50 +L2M N1 C20 C12 114.511 3.00 +L2M N1 C20 C21 112.266 1.78 +L2M N1 C20 HBA 106.265 1.50 +L2M C12 C20 C21 109.253 1.50 +L2M C12 C20 HBA 106.711 1.50 +L2M C21 C20 HBA 106.949 1.50 +L2M C13 C21 C20 109.253 1.50 +L2M C13 C21 N4 115.099 1.50 +L2M C13 C21 HBB 106.711 1.50 +L2M C20 C21 N4 112.266 1.78 +L2M C20 C21 HBB 106.949 1.50 +L2M N4 C21 HBB 106.249 1.50 +L2M C14 N4 C16 111.829 3.00 +L2M C14 N4 C21 113.394 3.00 +L2M C16 N4 C21 113.081 2.77 +L2M O2 FE1 N3 90.0 5.0 +L2M O2 FE1 N4 90.0 5.0 +L2M O2 FE1 N1 90.0 5.0 +L2M O2 FE1 N2 180.0 5.0 +L2M N3 FE1 N4 90.0 5.0 +L2M N3 FE1 N1 180.0 5.0 +L2M N3 FE1 N2 90.0 5.0 +L2M N4 FE1 N1 90.0 5.0 +L2M N4 FE1 N2 90.0 5.0 +L2M N1 FE1 N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +L2M sp3_sp3_46 HA C1 N1 C15 180.000 10.0 3 +L2M sp3_sp3_53 C18 C15 N1 C1 -60.000 10.0 3 +L2M sp3_sp3_58 C12 C20 N1 C1 180.000 10.0 3 +L2M const_sp2_sp2_9 N2 C18 C8 C4 0.000 0.0 1 +L2M const_12 C15 C18 C8 HAK 0.000 0.0 1 +L2M const_25 N3 C19 C9 C5 0.000 0.0 1 +L2M const_28 C16 C19 C9 HAL 0.000 0.0 1 +L2M sp3_sp3_1 C12 C10 C11 C13 60.000 10.0 3 +L2M sp3_sp3_64 C11 C10 C12 C20 180.000 10.0 3 +L2M sp3_sp3_10 C10 C11 C13 C21 -60.000 10.0 3 +L2M sp3_sp3_38 C10 C12 C20 N1 180.000 10.0 3 +L2M sp3_sp3_20 C11 C13 C21 N4 180.000 10.0 3 +L2M sp2_sp3_2 O1 C17 C14 N4 120.000 20.0 6 +L2M sp3_sp3_74 C17 C14 N4 C16 -60.000 10.0 3 +L2M sp2_sp3_8 C8 C18 C15 N1 -90.000 20.0 6 +L2M sp2_sp3_14 C9 C19 C16 N4 -90.000 20.0 6 +L2M sp3_sp3_79 C19 C16 N4 C14 180.000 10.0 3 +L2M const_13 C8 C18 N2 C6 0.000 0.0 1 +L2M const_29 C9 C19 N3 C7 0.000 0.0 1 +L2M sp3_sp3_32 N1 C20 C21 N4 -60.000 10.0 3 +L2M sp3_sp3_86 C13 C21 N4 C14 -60.000 10.0 3 +L2M const_sp2_sp2_1 C6 C2 C4 C8 0.000 0.0 1 +L2M const_sp2_sp2_4 HAE C2 C4 HAG 0.000 0.0 1 +L2M const_33 C4 C2 C6 N2 0.000 0.0 1 +L2M const_36 HAE C2 C6 HAI 0.000 0.0 1 +L2M const_17 C7 C3 C5 C9 0.000 0.0 1 +L2M const_20 HAF C3 C5 HAH 0.000 0.0 1 +L2M const_37 C5 C3 C7 N3 0.000 0.0 1 +L2M const_40 HAF C3 C7 HAJ 0.000 0.0 1 +L2M const_sp2_sp2_5 C2 C4 C8 C18 0.000 0.0 1 +L2M const_sp2_sp2_8 HAG C4 C8 HAK 0.000 0.0 1 +L2M const_21 C3 C5 C9 C19 0.000 0.0 1 +L2M const_24 HAH C5 C9 HAL 0.000 0.0 1 +L2M const_15 C2 C6 N2 C18 0.000 0.0 1 +L2M const_31 C3 C7 N3 C19 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +L2M chir_1 C20 N1 C21 C12 positive +L2M chir_2 C21 N4 C20 C13 positive +L2M chir_3 N1 C20 C15 C1 both +L2M chir_4 N4 C21 C14 C16 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +L2M plan-1 C15 0.020 +L2M plan-1 C18 0.020 +L2M plan-1 C2 0.020 +L2M plan-1 C4 0.020 +L2M plan-1 C6 0.020 +L2M plan-1 C8 0.020 +L2M plan-1 HAE 0.020 +L2M plan-1 HAG 0.020 +L2M plan-1 HAI 0.020 +L2M plan-1 HAK 0.020 +L2M plan-1 N2 0.020 +L2M plan-2 C16 0.020 +L2M plan-2 C19 0.020 +L2M plan-2 C3 0.020 +L2M plan-2 C5 0.020 +L2M plan-2 C7 0.020 +L2M plan-2 C9 0.020 +L2M plan-2 HAF 0.020 +L2M plan-2 HAH 0.020 +L2M plan-2 HAJ 0.020 +L2M plan-2 HAL 0.020 +L2M plan-2 N3 0.020 +L2M plan-3 C14 0.020 +L2M plan-3 C17 0.020 +L2M plan-3 O1 0.020 +L2M plan-3 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L2M ring-1 C2 YES +L2M ring-1 C4 YES +L2M ring-1 C6 YES +L2M ring-1 C8 YES +L2M ring-1 N2 YES +L2M ring-1 C18 YES +L2M ring-2 C3 YES +L2M ring-2 C5 YES +L2M ring-2 C7 YES +L2M ring-2 C9 YES +L2M ring-2 N3 YES +L2M ring-2 C19 YES +L2M ring-3 C10 NO +L2M ring-3 C11 NO +L2M ring-3 C12 NO +L2M ring-3 C13 NO +L2M ring-3 C20 NO +L2M ring-3 C21 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L2M acedrg 290 "dictionary generator" +L2M acedrg_database 12 "data source" +L2M rdkit 2019.09.1 "Chemoinformatics tool" +L2M servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +L2M servalcat 0.4.62 'optimization tool' diff --git a/l/L4D.cif b/l/L4D.cif new file mode 100644 index 0000000000..19f347d89f --- /dev/null +++ b/l/L4D.cif @@ -0,0 +1,383 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +L4D L4D . NON-POLYMER 44 23 . + +data_comp_L4D + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +L4D FE FE FE FE 1.00 -35.139 22.139 -21.453 +L4D CAK CAK C CR16 0 -31.711 19.864 -21.450 +L4D CAG CAG C CR16 0 -31.357 19.451 -20.180 +L4D CAE CAE C CR16 0 -32.064 19.922 -19.102 +L4D CAI CAI C CR16 0 -33.100 20.792 -19.330 +L4D NAS NAS N NRD6 0 -33.466 21.207 -20.553 +L4D CAW CAW C CR6 0 -32.776 20.738 -21.605 +L4D CAQ CAQ C CH2 0 -33.203 21.233 -22.968 +L4D N N N N30 0 -34.665 21.288 -23.206 +L4D CA CA C CH2 0 -35.369 19.968 -23.177 +L4D C C C C 0 -35.963 19.629 -21.820 +L4D OAE OAE O OC -1 -35.692 20.384 -20.864 +L4D O O O O 0 -36.683 18.610 -21.758 +L4D CAM CAM C CH2 0 -35.064 22.213 -24.304 +L4D CAN CAN C CH2 0 -35.958 23.361 -23.867 +L4D NAZ NAZ N N30 0 -36.535 23.198 -22.479 +L4D CAP CAP C CH3 0 -38.007 22.967 -22.487 +L4D CAR CAR C CH2 0 -36.117 24.268 -21.470 +L4D CAX CAX C CR6 0 -36.096 23.842 -20.021 +L4D CAL CAL C CR16 0 -35.796 24.749 -19.018 +L4D CAH CAH C CR16 0 -35.784 24.319 -17.705 +L4D CAF CAF C CR16 0 -36.066 23.004 -17.428 +L4D CAJ CAJ C CR16 0 -36.354 22.164 -18.473 +L4D NAT NAT N NRD6 0 -36.364 22.555 -19.756 +L4D H1 H1 H H 0 -31.245 19.556 -22.195 +L4D H2 H2 H H 0 -30.638 18.852 -20.056 +L4D H3 H3 H H 0 -31.843 19.656 -18.225 +L4D H4 H4 H H 0 -33.586 21.115 -18.590 +L4D H5 H5 H H 0 -32.807 22.135 -23.095 +L4D H6 H6 H H 0 -32.789 20.658 -23.665 +L4D H7 H7 H H 0 -36.096 19.952 -23.831 +L4D H8 H8 H H 0 -34.746 19.255 -23.428 +L4D H9 H9 H H 0 -34.263 22.597 -24.720 +L4D H10 H10 H H 0 -35.532 21.712 -25.005 +L4D H11 H11 H H 0 -36.688 23.444 -24.519 +L4D H12 H12 H H 0 -35.436 24.190 -23.914 +L4D H13 H13 H H 0 -38.328 22.815 -21.579 +L4D H14 H14 H H 0 -38.214 22.184 -23.031 +L4D H15 H15 H H 0 -38.461 23.747 -22.860 +L4D H16 H16 H H 0 -36.710 25.060 -21.558 +L4D H17 H17 H H 0 -35.211 24.603 -21.698 +L4D H18 H18 H H 0 -35.608 25.636 -19.227 +L4D H19 H19 H H 0 -35.584 24.923 -17.007 +L4D H20 H20 H H 0 -36.065 22.686 -16.540 +L4D H21 H21 H H 0 -36.545 21.260 -18.284 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L4D CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L4D CAG C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L4D CAE C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L4D CAI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L4D NAS N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L4D CAW C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L4D CAQ C(C[6a]C[6a]N[6a])(NCC)(H)2 +L4D N N(CC[6a]HH)(CCHH)2 +L4D CA C(COO)(NCC)(H)2 +L4D C C(CHHN)(O)2 +L4D OAE O(CCO) +L4D O O(CCO) +L4D CAM C(CHHN)(NCC)(H)2 +L4D CAN C(CHHN)(NCC)(H)2 +L4D NAZ N(CC[6a]HH)(CCHH)(CH3) +L4D CAP C(NCC)(H)3 +L4D CAR C(C[6a]C[6a]N[6a])(NCC)(H)2 +L4D CAX C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +L4D CAL C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +L4D CAH C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +L4D CAF C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +L4D CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +L4D NAT N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +L4D H1 H(C[6a]C[6a]2) +L4D H2 H(C[6a]C[6a]2) +L4D H3 H(C[6a]C[6a]2) +L4D H4 H(C[6a]C[6a]N[6a]) +L4D H5 H(CC[6a]HN) +L4D H6 H(CC[6a]HN) +L4D H7 H(CCHN) +L4D H8 H(CCHN) +L4D H9 H(CCHN) +L4D H10 H(CCHN) +L4D H11 H(CCHN) +L4D H12 H(CCHN) +L4D H13 H(CHHN) +L4D H14 H(CHHN) +L4D H15 H(CHHN) +L4D H16 H(CC[6a]HN) +L4D H17 H(CC[6a]HN) +L4D H18 H(C[6a]C[6a]2) +L4D H19 H(C[6a]C[6a]2) +L4D H20 H(C[6a]C[6a]2) +L4D H21 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +L4D N FE SING n 2.03 0.2 2.03 0.2 +L4D NAZ FE SING n 2.03 0.2 2.03 0.2 +L4D OAE FE SING n 1.98 0.2 1.98 0.2 +L4D FE NAS SING n 2.03 0.2 2.03 0.2 +L4D FE NAT SING n 2.03 0.2 2.03 0.2 +L4D CAM CAN SINGLE n 1.515 0.0200 1.515 0.0200 +L4D N CAM SINGLE n 1.471 0.0115 1.471 0.0115 +L4D C O DOUBLE n 1.249 0.0161 1.249 0.0161 +L4D CAN NAZ SINGLE n 1.475 0.0179 1.475 0.0179 +L4D CA C SINGLE n 1.518 0.0200 1.518 0.0200 +L4D N CA SINGLE n 1.462 0.0158 1.462 0.0158 +L4D C OAE SINGLE n 1.249 0.0161 1.249 0.0161 +L4D CAQ N SINGLE n 1.469 0.0101 1.469 0.0101 +L4D CAW CAQ SINGLE n 1.508 0.0100 1.508 0.0100 +L4D NAZ CAP SINGLE n 1.461 0.0166 1.461 0.0166 +L4D NAZ CAR SINGLE n 1.482 0.0200 1.482 0.0200 +L4D CAR CAX SINGLE n 1.508 0.0100 1.508 0.0100 +L4D CAK CAW DOUBLE y 1.385 0.0104 1.385 0.0104 +L4D NAS CAW SINGLE y 1.342 0.0100 1.342 0.0100 +L4D CAK CAG SINGLE y 1.381 0.0133 1.381 0.0133 +L4D CAX NAT SINGLE y 1.342 0.0100 1.342 0.0100 +L4D CAX CAL DOUBLE y 1.385 0.0104 1.385 0.0104 +L4D CAI NAS DOUBLE y 1.342 0.0111 1.342 0.0111 +L4D CAJ NAT DOUBLE y 1.342 0.0111 1.342 0.0111 +L4D CAL CAH SINGLE y 1.381 0.0133 1.381 0.0133 +L4D CAG CAE DOUBLE y 1.373 0.0137 1.373 0.0137 +L4D CAF CAJ SINGLE y 1.373 0.0197 1.373 0.0197 +L4D CAE CAI SINGLE y 1.373 0.0197 1.373 0.0197 +L4D CAH CAF DOUBLE y 1.373 0.0137 1.373 0.0137 +L4D CAK H1 SINGLE n 1.085 0.0150 0.931 0.0200 +L4D CAG H2 SINGLE n 1.085 0.0150 0.944 0.0160 +L4D CAE H3 SINGLE n 1.085 0.0150 0.943 0.0187 +L4D CAI H4 SINGLE n 1.085 0.0150 0.943 0.0157 +L4D CAQ H5 SINGLE n 1.092 0.0100 0.991 0.0200 +L4D CAQ H6 SINGLE n 1.092 0.0100 0.991 0.0200 +L4D CA H7 SINGLE n 1.092 0.0100 0.978 0.0115 +L4D CA H8 SINGLE n 1.092 0.0100 0.978 0.0115 +L4D CAM H9 SINGLE n 1.092 0.0100 0.980 0.0176 +L4D CAM H10 SINGLE n 1.092 0.0100 0.980 0.0176 +L4D CAN H11 SINGLE n 1.092 0.0100 0.980 0.0176 +L4D CAN H12 SINGLE n 1.092 0.0100 0.980 0.0176 +L4D CAP H13 SINGLE n 1.092 0.0100 0.974 0.0200 +L4D CAP H14 SINGLE n 1.092 0.0100 0.974 0.0200 +L4D CAP H15 SINGLE n 1.092 0.0100 0.974 0.0200 +L4D CAR H16 SINGLE n 1.092 0.0100 0.991 0.0200 +L4D CAR H17 SINGLE n 1.092 0.0100 0.991 0.0200 +L4D CAL H18 SINGLE n 1.085 0.0150 0.931 0.0200 +L4D CAH H19 SINGLE n 1.085 0.0150 0.944 0.0160 +L4D CAF H20 SINGLE n 1.085 0.0150 0.943 0.0187 +L4D CAJ H21 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +L4D FE OAE C 109.47 5.0 +L4D CAW CAK CAG 118.939 1.50 +L4D CAW CAK H1 120.404 1.50 +L4D CAG CAK H1 120.667 1.50 +L4D CAK CAG CAE 118.981 1.50 +L4D CAK CAG H2 120.494 1.50 +L4D CAE CAG H2 120.525 1.50 +L4D CAG CAE CAI 118.363 1.50 +L4D CAG CAE H3 120.886 1.50 +L4D CAI CAE H3 120.751 1.50 +L4D NAS CAI CAE 123.561 1.50 +L4D NAS CAI H4 117.950 1.50 +L4D CAE CAI H4 118.489 1.50 +L4D CAW NAS CAI 118.006 1.50 +L4D CAQ CAW CAK 121.435 1.76 +L4D CAQ CAW NAS 116.424 1.74 +L4D CAK CAW NAS 122.141 1.50 +L4D N CAQ CAW 113.087 1.88 +L4D N CAQ H5 109.100 2.14 +L4D N CAQ H6 109.100 2.14 +L4D CAW CAQ H5 108.979 1.50 +L4D CAW CAQ H6 108.979 1.50 +L4D H5 CAQ H6 107.825 3.00 +L4D CAM N CA 112.070 3.00 +L4D CAM N CAQ 111.304 2.99 +L4D CA N CAQ 111.858 3.00 +L4D C CA N 113.086 1.50 +L4D C CA H7 108.753 1.50 +L4D C CA H8 108.753 1.50 +L4D N CA H7 109.208 1.79 +L4D N CA H8 109.208 1.79 +L4D H7 CA H8 107.736 1.69 +L4D O C CA 117.195 2.24 +L4D O C OAE 125.611 1.50 +L4D CA C OAE 117.195 2.24 +L4D CAN CAM N 113.357 3.00 +L4D CAN CAM H9 108.959 1.50 +L4D CAN CAM H10 108.959 1.50 +L4D N CAM H9 109.020 1.50 +L4D N CAM H10 109.020 1.50 +L4D H9 CAM H10 107.919 1.50 +L4D CAM CAN NAZ 112.393 3.00 +L4D CAM CAN H11 108.959 1.50 +L4D CAM CAN H12 108.959 1.50 +L4D NAZ CAN H11 109.078 1.50 +L4D NAZ CAN H12 109.078 1.50 +L4D H11 CAN H12 107.919 1.50 +L4D CAN NAZ CAP 111.175 2.61 +L4D CAN NAZ CAR 111.253 3.00 +L4D CAP NAZ CAR 110.529 1.67 +L4D NAZ CAP H13 109.530 1.50 +L4D NAZ CAP H14 109.530 1.50 +L4D NAZ CAP H15 109.530 1.50 +L4D H13 CAP H14 109.430 1.62 +L4D H13 CAP H15 109.430 1.62 +L4D H14 CAP H15 109.430 1.62 +L4D NAZ CAR CAX 112.743 2.57 +L4D NAZ CAR H16 109.371 3.00 +L4D NAZ CAR H17 109.371 3.00 +L4D CAX CAR H16 108.979 1.50 +L4D CAX CAR H17 108.979 1.50 +L4D H16 CAR H17 107.825 3.00 +L4D CAR CAX NAT 116.424 1.74 +L4D CAR CAX CAL 121.435 1.76 +L4D NAT CAX CAL 122.141 1.50 +L4D CAX CAL CAH 118.939 1.50 +L4D CAX CAL H18 120.404 1.50 +L4D CAH CAL H18 120.667 1.50 +L4D CAL CAH CAF 118.981 1.50 +L4D CAL CAH H19 120.494 1.50 +L4D CAF CAH H19 120.525 1.50 +L4D CAJ CAF CAH 118.363 1.50 +L4D CAJ CAF H20 120.751 1.50 +L4D CAH CAF H20 120.886 1.50 +L4D NAT CAJ CAF 123.561 1.50 +L4D NAT CAJ H21 117.950 1.50 +L4D CAF CAJ H21 118.489 1.50 +L4D CAX NAT CAJ 118.006 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +L4D const_33 CAE CAG CAK CAW 0.000 0.0 1 +L4D const_36 H2 CAG CAK H1 0.000 0.0 1 +L4D const_sp2_sp2_1 CAG CAK CAW NAS 0.000 0.0 1 +L4D const_sp2_sp2_4 H1 CAK CAW CAQ 0.000 0.0 1 +L4D sp3_sp3_1 N CAM CAN NAZ 180.000 10.0 3 +L4D sp3_sp3_17 CAM CAN NAZ CAP -60.000 10.0 3 +L4D sp3_sp3_34 H13 CAP NAZ CAN 180.000 10.0 3 +L4D sp3_sp3_41 CAX CAR NAZ CAN -60.000 10.0 3 +L4D sp2_sp3_14 NAT CAX CAR NAZ -90.000 20.0 6 +L4D const_37 CAH CAL CAX NAT 0.000 0.0 1 +L4D const_40 H18 CAL CAX CAR 0.000 0.0 1 +L4D const_17 CAL CAX NAT CAJ 0.000 0.0 1 +L4D const_29 CAF CAH CAL CAX 0.000 0.0 1 +L4D const_32 H19 CAH CAL H18 0.000 0.0 1 +L4D const_25 CAJ CAF CAH CAL 0.000 0.0 1 +L4D const_28 H20 CAF CAH H19 0.000 0.0 1 +L4D const_13 CAI CAE CAG CAK 0.000 0.0 1 +L4D const_16 H3 CAE CAG H2 0.000 0.0 1 +L4D const_21 CAH CAF CAJ NAT 0.000 0.0 1 +L4D const_24 H20 CAF CAJ H21 0.000 0.0 1 +L4D const_19 CAF CAJ NAT CAX 0.000 0.0 1 +L4D const_sp2_sp2_9 CAG CAE CAI NAS 0.000 0.0 1 +L4D const_12 H3 CAE CAI H4 0.000 0.0 1 +L4D const_sp2_sp2_7 CAE CAI NAS CAW 0.000 0.0 1 +L4D const_sp2_sp2_5 CAK CAW NAS CAI 0.000 0.0 1 +L4D sp2_sp3_8 CAK CAW CAQ N -90.000 20.0 6 +L4D sp3_sp3_29 CAW CAQ N CAM -60.000 10.0 3 +L4D sp3_sp3_11 CAN CAM N CA -60.000 10.0 3 +L4D sp3_sp3_22 C CA N CAM 180.000 10.0 3 +L4D sp2_sp3_2 O C CA N 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +L4D chir_1 N CA CAQ CAM both +L4D chir_2 NAZ CAR CAN CAP both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +L4D plan-1 CAE 0.020 +L4D plan-1 CAG 0.020 +L4D plan-1 CAI 0.020 +L4D plan-1 CAK 0.020 +L4D plan-1 CAQ 0.020 +L4D plan-1 CAW 0.020 +L4D plan-1 H1 0.020 +L4D plan-1 H2 0.020 +L4D plan-1 H3 0.020 +L4D plan-1 H4 0.020 +L4D plan-1 NAS 0.020 +L4D plan-2 CAF 0.020 +L4D plan-2 CAH 0.020 +L4D plan-2 CAJ 0.020 +L4D plan-2 CAL 0.020 +L4D plan-2 CAR 0.020 +L4D plan-2 CAX 0.020 +L4D plan-2 H18 0.020 +L4D plan-2 H19 0.020 +L4D plan-2 H20 0.020 +L4D plan-2 H21 0.020 +L4D plan-2 NAT 0.020 +L4D plan-3 C 0.020 +L4D plan-3 CA 0.020 +L4D plan-3 O 0.020 +L4D plan-3 OAE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L4D ring-1 CAK YES +L4D ring-1 CAG YES +L4D ring-1 CAE YES +L4D ring-1 CAI YES +L4D ring-1 NAS YES +L4D ring-1 CAW YES +L4D ring-2 CAX YES +L4D ring-2 CAL YES +L4D ring-2 CAH YES +L4D ring-2 CAF YES +L4D ring-2 CAJ YES +L4D ring-2 NAT YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L4D acedrg 290 "dictionary generator" +L4D acedrg_database 12 "data source" +L4D rdkit 2019.09.1 "Chemoinformatics tool" +L4D servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +L4D servalcat 0.4.62 'optimization tool' diff --git a/l/L8W.cif b/l/L8W.cif new file mode 100644 index 0000000000..2ea32b43a9 --- /dev/null +++ b/l/L8W.cif @@ -0,0 +1,612 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +L8W L8W " (+)-JD1" NON-POLYMER 63 37 . + +data_comp_L8W + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +L8W FE FE FE FE 2.00 33.361 10.969 -5.416 +L8W C10 C10 C CR16 0 27.838 15.464 -4.452 +L8W N12 N12 N N 0 30.061 15.330 -2.213 +L8W C13 C13 C CH1 0 30.921 15.008 -1.067 +L8W C15 C15 C C 0 32.234 13.223 -2.323 +L8W C17 C17 C CR5 -1 32.020 12.307 -4.665 +L8W C20 C20 C CR15 0 31.808 11.286 -6.692 +L8W C21 C21 C CR15 0 32.165 12.486 -6.048 +L8W C24 C24 C CR15 -1 34.553 9.317 -5.514 +L8W C26 C26 C CR15 0 35.290 11.451 -5.867 +L8W C01 C01 C CH3 0 26.244 13.973 -1.405 +L8W C02 C02 C CR5 0 26.792 15.172 -0.696 +L8W C03 C03 C CR5 0 28.080 15.750 -0.960 +L8W C04 C04 C C 0 28.829 15.781 -2.182 +L8W C05 C05 C CR6 0 28.217 16.321 -3.426 +L8W C06 C06 C CR16 0 28.014 17.688 -3.576 +L8W C07 C07 C CR16 0 27.445 18.189 -4.730 +L8W C08 C08 C CR6 0 27.079 17.319 -5.731 +L8W C09 C09 C CR16 0 27.268 15.962 -5.607 +L8W CL CL CL CL 0 26.362 17.950 -7.187 +L8W C14 C14 C CH2 0 32.293 14.537 -1.570 +L8W N16 N16 N NH1 0 32.279 13.288 -3.695 +L8W C18 C18 C CR15 0 31.575 10.994 -4.448 +L8W C19 C19 C CR15 0 31.440 10.358 -5.697 +L8W C23 C23 C CR15 0 34.689 9.945 -4.256 +L8W C25 C25 C CR15 0 34.924 10.248 -6.509 +L8W C27 C27 C CR15 0 35.145 11.264 -4.474 +L8W O28 O28 O O 0 32.121 12.161 -1.702 +L8W C29 C29 C CR5 0 31.023 16.180 -0.131 +L8W N30 N30 N NRD5 0 32.095 16.853 0.254 +L8W N31 N31 N NRD5 0 31.717 17.832 1.090 +L8W C32 C32 C CR5 0 30.418 17.792 1.235 +L8W C33 C33 C CH3 0 29.621 18.716 2.079 +L8W N34 N34 N NR5 0 29.879 16.734 0.472 +L8W C35 C35 C CR5 0 28.596 16.276 0.272 +L8W S36 S36 S S2 0 27.366 16.219 1.497 +L8W C37 C37 C CR5 0 26.178 15.843 0.300 +L8W C38 C38 C CH3 0 24.760 16.310 0.525 +L8W H1 H1 H H 0 27.969 14.535 -4.363 +L8W H4 H4 H H 0 30.514 14.255 -0.571 +L8W HC20 HC20 H H 0 31.816 11.131 -7.620 +L8W HC21 HC21 H H 0 32.451 13.275 -6.477 +L8W HC24 HC24 H H 0 34.265 8.434 -5.663 +L8W HC26 HC26 H H 0 35.579 12.239 -6.292 +L8W H9 H9 H H 0 25.651 13.487 -0.812 +L8W H10 H10 H H 0 26.972 13.394 -1.676 +L8W H11 H11 H H 0 25.750 14.256 -2.189 +L8W H13 H13 H H 0 28.267 18.279 -2.887 +L8W H14 H14 H H 0 27.310 19.112 -4.830 +L8W H15 H15 H H 0 27.013 15.382 -6.299 +L8W H16 H16 H H 0 32.893 14.432 -0.804 +L8W H17 H17 H H 0 32.676 15.229 -2.148 +L8W H18 H18 H H 0 32.477 14.054 -4.053 +L8W HC18 HC18 H H 0 31.389 10.598 -3.614 +L8W HC19 HC19 H H 0 31.158 9.472 -5.841 +L8W HC23 HC23 H H 0 34.509 9.553 -3.420 +L8W HC25 HC25 H H 0 34.926 10.094 -7.438 +L8W HC27 HC27 H H 0 35.321 11.905 -3.808 +L8W H24 H24 H H 0 28.787 18.931 1.631 +L8W H25 H25 H H 0 30.123 19.533 2.232 +L8W H26 H26 H H 0 29.427 18.294 2.932 +L8W H27 H27 H H 0 24.580 16.354 1.474 +L8W H28 H28 H H 0 24.143 15.691 0.111 +L8W H29 H29 H H 0 24.642 17.187 0.136 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +L8W C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} +L8W N12 N(CC[6a]C[5])(CC[5a]CH) +L8W C13 C(C[5a]N[5a]2)(CCHH)(NC)(H) +L8W C15 C(NC[5a]H)(CCHH)(O) +L8W C17 C[5a](C[5a]C[5a]H)2(NCH){2|H<1>} +L8W C20 C[5a](C[5a]C[5a]H)2(H){1|H<1>,1|N<3>} +L8W C21 C[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){2|H<1>} +L8W C24 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +L8W C26 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +L8W 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H9 C01 H11 109.306 2.10 +L8W H10 C01 H11 109.306 2.10 +L8W C01 C02 C03 126.490 3.00 +L8W C01 C02 C37 126.499 3.00 +L8W C03 C02 C37 107.011 3.00 +L8W C02 C03 C04 128.793 3.00 +L8W C02 C03 C35 105.826 1.50 +L8W C04 C03 C35 125.381 3.00 +L8W N12 C04 C03 117.574 3.00 +L8W N12 C04 C05 120.523 3.00 +L8W C03 C04 C05 121.902 3.00 +L8W C10 C05 C04 120.407 1.50 +L8W C10 C05 C06 119.187 1.50 +L8W C04 C05 C06 120.407 1.50 +L8W C05 C06 C07 120.503 1.50 +L8W C05 C06 H13 119.957 1.50 +L8W C07 C06 H13 119.540 1.50 +L8W C06 C07 C08 119.202 1.50 +L8W C06 C07 H14 120.411 1.50 +L8W C08 C07 H14 120.387 1.50 +L8W C07 C08 C09 121.403 1.50 +L8W C07 C08 CL 119.299 1.50 +L8W C09 C08 CL 119.299 1.50 +L8W C10 C09 C08 119.202 1.50 +L8W C10 C09 H15 120.411 1.50 +L8W C08 C09 H15 120.387 1.50 +L8W C13 C14 C15 112.329 2.56 +L8W C13 C14 H16 109.027 1.50 +L8W C13 C14 H17 109.027 1.50 +L8W C15 C14 H16 108.903 1.50 +L8W C15 C14 H17 108.903 1.50 +L8W H16 C14 H17 107.705 2.23 +L8W C15 N16 C17 124.452 3.00 +L8W C15 N16 H18 117.853 1.91 +L8W C17 N16 H18 117.695 3.00 +L8W C17 C18 C19 108.156 1.50 +L8W C17 C18 HC18 126.054 1.75 +L8W C19 C18 HC18 125.786 2.30 +L8W C20 C19 C18 108.006 1.50 +L8W C20 C19 HC19 125.997 2.30 +L8W C18 C19 HC19 125.997 2.30 +L8W C24 C23 C27 108.000 1.50 +L8W C24 C23 HC23 126.000 2.30 +L8W C27 C23 HC23 126.000 2.30 +L8W C24 C25 C26 108.000 1.50 +L8W C24 C25 HC25 126.000 2.30 +L8W C26 C25 HC25 126.000 2.30 +L8W C26 C27 C23 108.000 1.50 +L8W C26 C27 HC27 126.000 2.30 +L8W C23 C27 HC27 126.000 2.30 +L8W C13 C29 N30 128.448 3.00 +L8W C13 C29 N34 122.702 1.80 +L8W N30 C29 N34 108.850 3.00 +L8W C29 N30 N31 107.183 1.50 +L8W N30 N31 C32 107.183 1.50 +L8W N31 C32 C33 127.842 2.04 +L8W N31 C32 N34 108.850 3.00 +L8W C33 C32 N34 123.309 1.80 +L8W C32 C33 H24 109.654 1.50 +L8W C32 C33 H25 109.654 1.50 +L8W C32 C33 H26 109.654 1.50 +L8W H24 C33 H25 109.274 3.00 +L8W H24 C33 H26 109.274 3.00 +L8W H25 C33 H26 109.274 3.00 +L8W C29 N34 C32 107.935 2.00 +L8W C29 N34 C35 138.903 3.00 +L8W C32 N34 C35 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FE C23 158.831 7.519 +L8W C21 FE C25 123.328 5.731 +L8W C21 FE C26 108.271 2.549 +L8W C21 FE C27 123.328 5.731 +L8W C24 FE C18 123.328 5.731 +L8W C24 FE C19 108.271 2.549 +L8W C24 FE C23 40.576 0.85 +L8W C24 FE C25 40.576 0.85 +L8W C24 FE C26 68.249 0.915 +L8W C24 FE C27 68.249 0.915 +L8W C18 FE C19 40.576 0.85 +L8W C18 FE C23 108.271 2.549 +L8W C18 FE C25 158.831 7.519 +L8W C18 FE C26 158.831 7.519 +L8W C18 FE C27 123.328 5.731 +L8W C19 FE C23 123.328 5.731 +L8W C19 FE C25 123.328 5.731 +L8W C19 FE C26 158.831 7.519 +L8W C19 FE C27 158.831 7.519 +L8W C23 FE C25 68.249 0.915 +L8W C23 FE C26 68.249 0.915 +L8W C23 FE C27 40.576 0.85 +L8W C25 FE C26 40.576 0.85 +L8W C25 FE C27 68.249 0.915 +L8W C26 FE C27 40.576 0.85 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +L8W const_sp2_sp2_9 C06 C05 C10 C09 0.000 0.0 1 +L8W const_12 C04 C05 C10 H1 0.000 0.0 1 +L8W const_67 C08 C09 C10 C05 0.000 0.0 1 +L8W const_70 H15 C09 C10 H1 0.000 0.0 1 +L8W sp2_sp2_1 C37 C02 C03 C35 0.000 5.0 1 +L8W sp2_sp2_4 C01 C02 C03 C04 0.000 5.0 1 +L8W sp2_sp2_89 C03 C02 C37 S36 0.000 5.0 1 +L8W sp2_sp2_92 C01 C02 C37 C38 0.000 5.0 1 +L8W sp2_sp2_93 C02 C03 C04 C05 180.000 5.0 2 +L8W sp2_sp2_96 C35 C03 C04 N12 180.000 5.0 2 +L8W sp2_sp2_5 C02 C03 C35 S36 0.000 5.0 1 +L8W sp2_sp2_8 C04 C03 C35 N34 0.000 5.0 1 +L8W sp2_sp2_97 C03 C04 C05 C10 180.000 5.0 2 +L8W sp2_sp2_100 N12 C04 C05 C06 180.000 5.0 2 +L8W const_13 C10 C05 C06 C07 0.000 0.0 1 +L8W const_16 C04 C05 C06 H13 0.000 0.0 1 +L8W const_17 C05 C06 C07 C08 0.000 0.0 1 +L8W const_20 H13 C06 C07 H14 0.000 0.0 1 +L8W const_21 C06 C07 C08 C09 0.000 0.0 1 +L8W const_24 H14 C07 C08 CL 0.000 0.0 1 +L8W const_25 C07 C08 C09 C10 0.000 0.0 1 +L8W const_28 CL C08 C09 H15 0.000 0.0 1 +L8W sp2_sp2_71 C03 C04 N12 C13 180.000 5.0 2 +L8W sp2_sp3_5 C04 N12 C13 C14 0.000 20.0 6 +L8W const_41 C17 C18 C19 C20 0.000 0.0 1 +L8W const_44 HC18 C18 C19 HC19 0.000 0.0 1 +L8W const_49 C24 C23 C27 C26 0.000 0.0 1 +L8W const_52 HC23 C23 C27 HC27 0.000 0.0 1 +L8W const_61 N34 C29 N30 N31 0.000 0.0 1 +L8W sp2_sp2_5 C13 C29 N34 C32 180.000 20.0 2 +L8W const_63 C29 N30 N31 C32 0.000 0.0 1 +L8W const_64 N34 C32 N31 N30 0.000 0.0 1 +L8W sp3_sp3_1 N12 C13 C14 C15 180.000 10.0 3 +L8W sp2_sp3_8 N30 C29 C13 N12 150.000 20.0 6 +L8W sp2_sp3_26 N31 C32 C33 H24 150.000 20.0 6 +L8W sp2_sp2_2 C33 C32 N34 C29 180.000 20.0 2 +L8W sp2_sp2_7 C03 C35 N34 C29 180.000 20.0 2 +L8W sp2_sp3_32 C02 C37 C38 H27 150.000 20.0 6 +L8W sp2_sp3_15 N16 C15 C14 C13 120.000 20.0 6 +L8W sp2_sp2_73 C14 C15 N16 C17 180.000 5.0 2 +L8W sp2_sp2_76 O28 C15 N16 H18 180.000 5.0 2 +L8W sp2_sp2_77 C21 C17 N16 C15 180.000 5.0 2 +L8W sp2_sp2_80 C18 C17 N16 H18 180.000 5.0 2 +L8W const_81 C21 C17 C18 C19 0.000 0.0 1 +L8W const_84 N16 C17 C18 HC18 0.000 0.0 1 +L8W const_29 C18 C17 C21 C20 0.000 0.0 1 +L8W const_32 N16 C17 C21 HC21 0.000 0.0 1 +L8W const_37 C18 C19 C20 C21 0.000 0.0 1 +L8W const_40 HC19 C19 C20 HC20 0.000 0.0 1 +L8W const_33 C19 C20 C21 C17 0.000 0.0 1 +L8W const_36 HC20 C20 C21 HC21 0.000 0.0 1 +L8W const_45 C27 C23 C24 C25 0.000 0.0 1 +L8W const_48 HC23 C23 C24 HC24 0.000 0.0 1 +L8W const_85 C23 C24 C25 C26 0.000 0.0 1 +L8W const_88 HC24 C24 C25 HC25 0.000 0.0 1 +L8W const_57 C24 C25 C26 C27 0.000 0.0 1 +L8W const_60 HC25 C25 C26 HC26 0.000 0.0 1 +L8W const_53 C25 C26 C27 C23 0.000 0.0 1 +L8W const_56 HC26 C26 C27 HC27 0.000 0.0 1 +L8W sp2_sp3_20 C03 C02 C01 H9 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +L8W chir_1 C13 N12 C29 C14 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +L8W plan-1 C04 0.020 +L8W plan-1 C05 0.020 +L8W plan-1 C06 0.020 +L8W plan-1 C07 0.020 +L8W plan-1 C08 0.020 +L8W plan-1 C09 0.020 +L8W plan-1 C10 0.020 +L8W plan-1 CL 0.020 +L8W plan-1 H1 0.020 +L8W plan-1 H13 0.020 +L8W plan-1 H14 0.020 +L8W plan-1 H15 0.020 +L8W plan-2 C17 0.020 +L8W plan-2 C18 0.020 +L8W plan-2 C19 0.020 +L8W plan-2 C20 0.020 +L8W plan-2 C21 0.020 +L8W plan-2 HC18 0.020 +L8W plan-2 HC19 0.020 +L8W plan-2 HC20 0.020 +L8W plan-2 HC21 0.020 +L8W plan-2 N16 0.020 +L8W plan-3 C23 0.020 +L8W plan-3 C24 0.020 +L8W plan-3 C25 0.020 +L8W plan-3 C26 0.020 +L8W plan-3 C27 0.020 +L8W plan-3 HC23 0.020 +L8W plan-3 HC24 0.020 +L8W plan-3 HC25 0.020 +L8W plan-3 HC26 0.020 +L8W plan-3 HC27 0.020 +L8W plan-4 C13 0.020 +L8W plan-4 C29 0.020 +L8W plan-4 C32 0.020 +L8W plan-4 C33 0.020 +L8W plan-4 C35 0.020 +L8W plan-4 N30 0.020 +L8W plan-4 N31 0.020 +L8W plan-4 N34 0.020 +L8W plan-5 C14 0.020 +L8W plan-5 C15 0.020 +L8W plan-5 N16 0.020 +L8W plan-5 O28 0.020 +L8W plan-6 C01 0.020 +L8W plan-6 C02 0.020 +L8W plan-6 C03 0.020 +L8W plan-6 C37 0.020 +L8W plan-7 C02 0.020 +L8W plan-7 C03 0.020 +L8W plan-7 C04 0.020 +L8W plan-7 C35 0.020 +L8W plan-8 C03 0.020 +L8W plan-8 C04 0.020 +L8W plan-8 C05 0.020 +L8W plan-8 N12 0.020 +L8W plan-9 C15 0.020 +L8W plan-9 C17 0.020 +L8W plan-9 H18 0.020 +L8W plan-9 N16 0.020 +L8W plan-10 C03 0.020 +L8W plan-10 C35 0.020 +L8W plan-10 N34 0.020 +L8W plan-10 S36 0.020 +L8W plan-11 C02 0.020 +L8W plan-11 C37 0.020 +L8W plan-11 C38 0.020 +L8W plan-11 S36 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +L8W ring-1 C10 YES +L8W ring-1 C05 YES +L8W ring-1 C06 YES +L8W ring-1 C07 YES +L8W ring-1 C08 YES +L8W ring-1 C09 YES +L8W ring-2 C02 NO +L8W ring-2 C03 NO +L8W ring-2 C35 NO +L8W ring-2 S36 NO +L8W ring-2 C37 NO +L8W ring-3 C17 YES +L8W ring-3 C20 YES +L8W ring-3 C21 YES +L8W ring-3 C18 YES +L8W ring-3 C19 YES +L8W ring-4 C24 YES +L8W ring-4 C26 YES +L8W ring-4 C23 YES +L8W ring-4 C25 YES +L8W ring-4 C27 YES +L8W ring-5 C29 YES +L8W ring-5 N30 YES +L8W ring-5 N31 YES +L8W ring-5 C32 YES +L8W ring-5 N34 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +L8W acedrg 290 "dictionary generator" +L8W acedrg_database 12 "data source" +L8W rdkit 2019.09.1 "Chemoinformatics tool" +L8W servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +L8W servalcat 0.4.62 'optimization tool' diff --git a/l/LFH.cif b/l/LFH.cif new file mode 100644 index 0000000000..083d72f33d --- /dev/null +++ b/l/LFH.cif @@ -0,0 +1,206 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LFH LFH . NON-POLYMER 21 16 . + +data_comp_LFH + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LFH FE1 FE1 FE FE 7.00 -9.680 -18.628 23.986 +LFH FE2 FE2 FE FE 9.00 -9.238 -16.978 25.327 +LFH S1 S1 S S1 -1 -11.434 -17.753 25.239 +LFH S2 S2 S S1 -1 -9.292 -16.538 23.040 +LFH O3 O3 O O 0 -7.664 -19.865 21.795 +LFH N4 N4 N NSP 0 -10.611 -21.414 24.844 +LFH O5 O5 O O 0 -7.354 -19.348 25.850 +LFH N6 N6 N NSP 0 -6.549 -15.520 25.441 +LFH O7 O7 O O 0 -9.408 -17.157 28.542 +LFH C3 C3 C C -2 -8.543 -19.322 22.760 +LFH C4 C4 C C -1 -10.227 -20.277 24.492 +LFH C5 C5 C C -2 -8.391 -18.587 25.261 +LFH C6 C6 C C -1 -7.646 -16.120 25.399 +LFH C7 C7 C C -2 -9.334 -17.079 27.132 +LFH C2 C2 C CH2 0 -10.875 -16.062 22.310 +LFH N1 N1 N N31 0 -11.887 -15.869 23.359 +LFH C1 C1 C CH2 0 -12.542 -17.008 24.022 +LFH S S S S -2 -10.138 -14.849 25.627 +LFH H7 H7 H H 0 -11.164 -16.757 21.696 +LFH H8 H8 H H 0 -10.758 -15.232 21.818 +LFH H9 H9 H H 0 -12.528 -15.263 23.070 +LFH H11 H11 H H 0 -13.345 -16.700 24.473 +LFH H12 H12 H H 0 -12.786 -17.678 23.361 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LFH S1 S(CHHN) +LFH S2 S(CHHN) +LFH O3 O(C) +LFH N4 N(C) +LFH O5 O(C) +LFH N6 N(C) +LFH O7 O(C) +LFH C3 C(O) +LFH C4 C(N) +LFH C5 C(O) +LFH C6 C(N) +LFH C7 C(O) +LFH C2 C(NCH)(H)2(S) +LFH N1 N(CHHS)2(H) +LFH C1 C(NCH)(H)2(S) +LFH S S +LFH H7 H(CHNS) +LFH H8 H(CHNS) +LFH H9 H(NCC) +LFH H11 H(CHNS) +LFH H12 H(CHNS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LFH FE1 S1 SING n 2.33 0.02 2.33 0.02 +LFH FE1 S2 SING n 2.33 0.02 2.33 0.02 +LFH FE1 C3 SING n 1.81 0.02 1.81 0.02 +LFH FE1 C4 SING n 1.81 0.02 1.81 0.02 +LFH FE1 C5 SING n 1.81 0.02 1.81 0.02 +LFH FE2 S1 SING n 2.33 0.02 2.33 0.02 +LFH FE2 S2 SING n 2.33 0.02 2.33 0.02 +LFH FE2 C5 SING n 1.81 0.02 1.81 0.02 +LFH FE2 C6 SING n 1.81 0.02 1.81 0.02 +LFH FE2 C7 SING n 1.81 0.02 1.81 0.02 +LFH FE2 S SING n 2.33 0.02 2.33 0.02 +LFH S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +LFH S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +LFH O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +LFH N4 C4 TRIPLE n 1.250 0.0200 1.250 0.0200 +LFH O5 C5 DOUBLE n 1.414 0.0200 1.414 0.0200 +LFH N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 +LFH O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +LFH C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +LFH N1 C1 SINGLE n 1.464 0.0154 1.464 0.0154 +LFH C2 H7 SINGLE n 1.092 0.0100 0.971 0.0160 +LFH C2 H8 SINGLE n 1.092 0.0100 0.971 0.0160 +LFH N1 H9 SINGLE n 1.018 0.0520 0.927 0.0200 +LFH C1 H11 SINGLE n 1.092 0.0100 0.971 0.0160 +LFH C1 H12 SINGLE n 1.092 0.0100 0.971 0.0160 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LFH FE1 S1 C1 109.47 5.0 +LFH FE1 S2 C2 109.47 5.0 +LFH FE1 C3 O3 180.00 5.0 +LFH FE1 C4 N4 180.00 5.0 +LFH FE1 C5 O5 180.00 5.0 +LFH FE2 S1 C1 109.47 5.0 +LFH FE2 S2 C2 109.47 5.0 +LFH FE2 C5 O5 180.00 5.0 +LFH FE2 C6 N6 180.00 5.0 +LFH FE2 C7 O7 180.00 5.0 +LFH S2 C2 N1 109.827 1.58 +LFH S2 C2 H7 109.084 1.50 +LFH S2 C2 H8 109.084 1.50 +LFH N1 C2 H7 109.540 1.50 +LFH N1 C2 H8 109.540 1.50 +LFH H7 C2 H8 109.363 2.15 +LFH C2 N1 C1 116.965 3.00 +LFH C2 N1 H9 110.745 3.00 +LFH C1 N1 H9 110.745 3.00 +LFH S1 C1 N1 109.827 1.58 +LFH S1 C1 H11 109.084 1.50 +LFH S1 C1 H12 109.084 1.50 +LFH N1 C1 H11 109.540 1.50 +LFH N1 C1 H12 109.540 1.50 +LFH H11 C1 H12 109.363 2.15 +LFH S1 FE1 S2 83.095 7.866 +LFH S1 FE1 C3 170.939 5.127 +LFH S1 FE1 C4 91.957 4.378 +LFH S1 FE1 C5 91.957 4.378 +LFH S2 FE1 C3 91.957 4.378 +LFH S2 FE1 C4 170.939 5.127 +LFH S2 FE1 C5 91.957 4.378 +LFH C3 FE1 C4 92.711 2.214 +LFH C3 FE1 C5 92.711 2.214 +LFH C4 FE1 C5 92.711 2.214 +LFH S1 FE2 S2 83.095 7.866 +LFH S1 FE2 C5 91.957 4.378 +LFH S1 FE2 C6 170.939 5.127 +LFH S1 FE2 S 83.095 7.866 +LFH S1 FE2 C7 91.957 4.378 +LFH S2 FE2 C5 91.957 4.378 +LFH S2 FE2 C6 91.957 4.378 +LFH S2 FE2 S 83.095 7.866 +LFH S2 FE2 C7 170.939 5.127 +LFH C5 FE2 C6 92.711 2.214 +LFH C5 FE2 S 170.939 5.127 +LFH C5 FE2 C7 92.711 2.214 +LFH C6 FE2 S 91.957 4.378 +LFH C6 FE2 C7 92.711 2.214 +LFH S FE2 C7 91.957 4.378 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +LFH sp3_sp3_2 S2 C2 N1 C1 -60.000 10.0 3 +LFH sp3_sp3_7 S1 C1 N1 C2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +LFH chir_1 N1 C2 C1 H9 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LFH acedrg 290 "dictionary generator" +LFH acedrg_database 12 "data source" +LFH rdkit 2019.09.1 "Chemoinformatics tool" +LFH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LFH servalcat 0.4.62 'optimization tool' diff --git a/l/LHW.cif b/l/LHW.cif new file mode 100644 index 0000000000..772c03e6b0 --- /dev/null +++ b/l/LHW.cif @@ -0,0 +1,412 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LHW LHW "MO(10)-O(35) Cluster" NON-POLYMER 51 35 . + +data_comp_LHW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LHW MO1 MO1 MO MO 10.00 46.537 -38.014 -59.124 +LHW MOA MOA MO MO 11.00 48.592 -33.464 -59.863 +LHW MO2 MO2 MO MO 10.00 45.077 -36.787 -61.038 +LHW MO3 MO3 MO MO 10.00 44.690 -33.485 -61.007 +LHW MO4 MO4 MO MO 9.00 46.065 -35.062 -58.792 +LHW MO5 MO5 MO MO 10.00 45.818 -32.035 -59.082 +LHW MO6 MO6 MO MO 10.00 47.659 -33.529 -56.800 +LHW MO7 MO7 MO MO 10.00 48.025 -36.184 -56.838 +LHW MO8 MO8 MO MO 11.00 47.554 -34.814 -61.575 +LHW MO9 MO9 MO MO 11.00 48.878 -35.906 -59.890 +LHW O11 O11 O O -1 47.475 -39.432 -59.184 +LHW O12 O12 O O -1 45.334 -38.835 -58.245 +LHW O13 O13 O O -2 48.004 -37.348 -59.667 +LHW O14 O14 O O -2 45.701 -36.575 -59.471 +LHW O21 O21 O O -1 43.552 -37.368 -60.557 +LHW O22 O22 O O -1 44.790 -37.296 -62.634 +LHW O23 O23 O O -2 46.388 -36.029 -61.810 +LHW O24 O24 O O -2 44.528 -35.177 -61.088 +LHW O25 O25 O O -2 45.932 -38.218 -60.701 +LHW O31 O31 O O -1 43.115 -33.380 -60.375 +LHW O32 O32 O O -2 45.189 -31.897 -60.657 +LHW O33 O33 O O -2 45.457 -33.643 -59.498 +LHW O34 O34 O O -1 44.220 -33.014 -62.571 +LHW O41 O41 O O -1 44.469 -35.025 -57.873 +LHW O51 O51 O O -1 46.314 -30.409 -59.045 +LHW O52 O52 O O -1 44.406 -31.718 -58.188 +LHW O53 O53 O O -2 47.412 -32.263 -59.625 +LHW O61 O61 O O -2 46.518 -32.578 -57.630 +LHW O62 O62 O O -1 46.774 -33.463 -55.350 +LHW O63 O63 O O -1 48.630 -32.339 -56.072 +LHW O64 O64 O O -2 48.747 -34.739 -56.306 +LHW O71 O71 O O -1 49.295 -37.088 -56.159 +LHW O72 O72 O O -1 47.239 -36.498 -55.364 +LHW O73 O73 O O -2 47.125 -37.370 -57.662 +LHW O74 O74 O O -2 46.946 -34.973 -57.344 +LHW O81 O81 O O -1 48.004 -34.736 -63.214 +LHW O82 O82 O O -2 46.134 -33.905 -61.799 +LHW O83 O83 O O -2 48.779 -35.993 -61.585 +LHW O91 O91 O O -2 49.890 -34.552 -59.718 +LHW O92 O92 O O -2 47.567 -34.822 -59.872 +LHW O93 O93 O O -1 50.413 -36.627 -60.030 +LHW O94 O94 O O -1 49.916 -32.400 -59.950 +LHW O1 O1 O O -2 48.449 -33.368 -61.554 +LHW O2 O2 O O -2 49.014 -36.194 -58.221 +LHW O3 O3 O O -2 48.597 -33.211 -58.182 +LHW H1 H1 H H 0 47.017 -40.082 -59.527 +LHW H2 H2 H H 0 44.588 -38.396 -58.269 +LHW H3 H3 H H 0 42.929 -37.036 -61.059 +LHW H4 H4 H H 0 44.276 -36.725 -63.032 +LHW H5 H5 H H 0 42.546 -33.732 -60.925 +LHW H6 H6 H H 0 43.815 -33.673 -62.962 +LHW H7 H7 H H 0 43.817 -35.181 -58.420 +LHW H8 H8 H H 0 45.660 -29.898 -59.291 +LHW H9 H9 H H 0 43.825 -31.319 -58.691 +LHW H10 H10 H H 0 45.948 -33.678 -55.500 +LHW H11 H11 H H 0 48.206 -31.584 -56.067 +LHW H12 H12 H H 0 49.091 -37.929 -56.176 +LHW H13 H13 H H 0 46.381 -36.488 -55.483 +LHW H14 H14 H H 0 47.315 -34.833 -63.731 +LHW H15 H15 H H 0 50.348 -37.427 -60.356 +LHW H16 H16 H H 0 49.680 -31.647 -60.308 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LHW O11 O(H) +LHW O12 O(H) +LHW O13 O +LHW O14 O +LHW O21 O(H) +LHW O22 O(H) +LHW O23 O +LHW O24 O +LHW O25 O +LHW O31 O(H) +LHW O32 O +LHW O33 O +LHW O34 O(H) +LHW O41 O(H) +LHW O51 O(H) +LHW O52 O(H) +LHW O53 O +LHW O61 O +LHW O62 O(H) +LHW O63 O(H) +LHW O64 O +LHW O71 O(H) +LHW O72 O(H) +LHW O73 O +LHW O74 O +LHW O81 O(H) +LHW O82 O +LHW O83 O +LHW O91 O +LHW O92 O +LHW O93 O(H) +LHW O94 O(H) +LHW O1 O +LHW O2 O +LHW O3 O +LHW H1 H(O) +LHW H2 H(O) +LHW H3 H(O) +LHW H4 H(O) +LHW H5 H(O) +LHW H6 H(O) +LHW H7 H(O) +LHW H8 H(O) +LHW H9 H(O) +LHW H10 H(O) +LHW H11 H(O) +LHW H12 H(O) +LHW H13 H(O) +LHW H14 H(O) +LHW H15 H(O) +LHW H16 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LHW O11 MO1 SING n 1.7 0.02 1.7 0.02 +LHW O12 MO1 SING n 1.7 0.02 1.7 0.02 +LHW O13 MO1 SING n 1.7 0.02 1.7 0.02 +LHW O13 MO9 SING n 1.7 0.02 1.7 0.02 +LHW O14 MO1 SING n 1.7 0.02 1.7 0.02 +LHW O14 MO2 SING n 1.7 0.02 1.7 0.02 +LHW O14 MO4 SING n 1.7 0.02 1.7 0.02 +LHW O21 MO2 SING n 1.7 0.02 1.7 0.02 +LHW O22 MO2 SING n 1.7 0.02 1.7 0.02 +LHW O23 MO2 SING n 1.7 0.02 1.7 0.02 +LHW O23 MO8 SING n 1.7 0.02 1.7 0.02 +LHW O24 MO2 SING n 1.7 0.02 1.7 0.02 +LHW O24 MO3 SING n 1.7 0.02 1.7 0.02 +LHW O25 MO1 SING n 1.7 0.02 1.7 0.02 +LHW O25 MO2 SING n 1.7 0.02 1.7 0.02 +LHW O31 MO3 SING n 1.7 0.02 1.7 0.02 +LHW O32 MO3 SING n 1.7 0.02 1.7 0.02 +LHW O32 MO5 SING n 1.7 0.02 1.7 0.02 +LHW O33 MO3 SING n 1.7 0.02 1.7 0.02 +LHW O33 MO4 SING n 1.7 0.02 1.7 0.02 +LHW O33 MO5 SING n 1.7 0.02 1.7 0.02 +LHW O34 MO3 SING n 1.7 0.02 1.7 0.02 +LHW O41 MO4 SING n 1.84 0.1 1.84 0.1 +LHW O51 MO5 SING n 1.7 0.02 1.7 0.02 +LHW O52 MO5 SING n 1.7 0.02 1.7 0.02 +LHW O53 MOA SING n 1.7 0.02 1.7 0.02 +LHW O53 MO5 SING n 1.7 0.02 1.7 0.02 +LHW O61 MO5 SING n 1.7 0.02 1.7 0.02 +LHW O61 MO6 SING n 1.7 0.02 1.7 0.02 +LHW O62 MO6 SING n 1.7 0.02 1.7 0.02 +LHW O63 MO6 SING n 1.7 0.02 1.7 0.02 +LHW O64 MO6 SING n 1.7 0.02 1.7 0.02 +LHW O64 MO7 SING n 1.7 0.02 1.7 0.02 +LHW O71 MO7 SING n 1.7 0.02 1.7 0.02 +LHW O72 MO7 SING n 1.7 0.02 1.7 0.02 +LHW O73 MO1 SING n 1.7 0.02 1.7 0.02 +LHW O73 MO7 SING n 1.7 0.02 1.7 0.02 +LHW O74 MO4 SING n 1.7 0.02 1.7 0.02 +LHW O74 MO6 SING n 1.7 0.02 1.7 0.02 +LHW O74 MO7 SING n 1.7 0.02 1.7 0.02 +LHW O81 MO8 SING n 1.7 0.02 1.7 0.02 +LHW O82 MO3 SING n 1.7 0.02 1.7 0.02 +LHW O82 MO8 SING n 1.7 0.02 1.7 0.02 +LHW O83 MO8 SING n 1.7 0.02 1.7 0.02 +LHW O83 MO9 SING n 1.7 0.02 1.7 0.02 +LHW O91 MOA SING n 1.7 0.02 1.7 0.02 +LHW O91 MO9 SING n 1.7 0.02 1.7 0.02 +LHW O92 MOA SING n 1.7 0.02 1.7 0.02 +LHW O92 MO4 SING n 1.84 0.1 1.84 0.1 +LHW O92 MO8 SING n 1.7 0.02 1.7 0.02 +LHW O92 MO9 SING n 1.7 0.02 1.7 0.02 +LHW O93 MO9 SING n 1.7 0.02 1.7 0.02 +LHW O94 MOA SING n 1.7 0.02 1.7 0.02 +LHW MOA O1 SING n 1.7 0.02 1.7 0.02 +LHW MOA O3 SING n 1.7 0.02 1.7 0.02 +LHW MO6 O3 SING n 1.7 0.02 1.7 0.02 +LHW MO7 O2 SING n 1.7 0.02 1.7 0.02 +LHW MO8 O1 SING n 1.7 0.02 1.7 0.02 +LHW MO9 O2 SING n 1.7 0.02 1.7 0.02 +LHW O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O21 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O22 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O31 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O34 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O41 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O51 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O52 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O62 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O63 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O71 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O72 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O81 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O93 H15 SINGLE n 0.972 0.0180 0.866 0.0200 +LHW O94 H16 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LHW MO1 O11 H1 109.47 5.0 +LHW MO1 O12 H2 109.47 5.0 +LHW MO9 O93 H15 109.47 5.0 +LHW MO2 O21 H3 109.47 5.0 +LHW MO2 O22 H4 109.47 5.0 +LHW MO4 O41 H7 109.47 5.0 +LHW MO8 O81 H14 109.47 5.0 +LHW MO3 O31 H5 109.47 5.0 +LHW MO3 O34 H6 109.47 5.0 +LHW MO5 O51 H8 109.47 5.0 +LHW MO5 O52 H9 109.47 5.0 +LHW MOA O94 H16 109.47 5.0 +LHW MO6 O62 H10 109.47 5.0 +LHW MO6 O63 H11 109.47 5.0 +LHW MO7 O71 H12 109.47 5.0 +LHW MO7 O72 H13 109.47 5.0 +LHW O12 MO1 O14 89.152 11.011 +LHW O12 MO1 O25 89.152 11.011 +LHW O12 MO1 O11 89.152 11.011 +LHW O12 MO1 O13 159.711 8.487 +LHW O12 MO1 O73 89.152 11.011 +LHW O14 MO1 O25 89.152 11.011 +LHW O14 MO1 O11 159.773 8.636 +LHW O14 MO1 O13 89.152 11.011 +LHW O14 MO1 O73 89.152 11.011 +LHW O25 MO1 O11 89.152 11.011 +LHW O25 MO1 O13 89.152 11.011 +LHW O25 MO1 O73 159.773 8.636 +LHW O11 MO1 O13 89.152 11.011 +LHW O11 MO1 O73 89.152 11.011 +LHW O13 MO1 O73 89.152 11.011 +LHW O22 MO2 O23 89.16 11.007 +LHW O22 MO2 O24 89.16 11.007 +LHW O22 MO2 O14 159.773 8.625 +LHW O22 MO2 O21 89.16 11.007 +LHW O22 MO2 O25 89.16 11.007 +LHW O23 MO2 O24 89.16 11.007 +LHW O23 MO2 O14 89.16 11.007 +LHW O23 MO2 O21 159.773 8.625 +LHW O23 MO2 O25 89.16 11.007 +LHW O24 MO2 O14 89.16 11.007 +LHW O24 MO2 O21 89.16 11.007 +LHW O24 MO2 O25 159.773 8.625 +LHW O14 MO2 O21 89.16 11.007 +LHW O14 MO2 O25 89.16 11.007 +LHW O21 MO2 O25 89.16 11.007 +LHW O24 MO3 O34 89.152 11.049 +LHW O24 MO3 O82 89.152 11.049 +LHW O24 MO3 O31 89.152 11.049 +LHW O24 MO3 O32 159.674 8.609 +LHW O24 MO3 O33 89.152 11.049 +LHW O34 MO3 O82 89.152 11.049 +LHW O34 MO3 O31 89.152 11.049 +LHW O34 MO3 O32 89.152 11.049 +LHW O34 MO3 O33 159.674 8.609 +LHW O82 MO3 O31 159.674 8.609 +LHW O82 MO3 O32 89.152 11.049 +LHW O82 MO3 O33 89.152 11.049 +LHW O31 MO3 O32 89.152 11.049 +LHW O31 MO3 O33 89.152 11.049 +LHW O32 MO3 O33 89.152 11.049 +LHW O14 MO4 O33 119.393 9.544 +LHW O14 MO4 O41 90.622 9.408 +LHW O14 MO4 O74 119.393 9.544 +LHW O14 MO4 O92 90.622 9.408 +LHW O33 MO4 O41 90.622 9.408 +LHW O33 MO4 O74 119.393 9.544 +LHW O33 MO4 O92 90.622 9.408 +LHW O41 MO4 O74 90.622 9.408 +LHW O41 MO4 O92 159.6 10.119 +LHW O74 MO4 O92 90.622 9.408 +LHW O32 MO5 O33 89.158 11.002 +LHW O32 MO5 O53 89.158 11.002 +LHW O32 MO5 O61 159.784 8.623 +LHW O32 MO5 O52 89.158 11.002 +LHW O32 MO5 O51 89.158 11.002 +LHW O33 MO5 O53 89.158 11.002 +LHW O33 MO5 O61 89.158 11.002 +LHW O33 MO5 O52 89.158 11.002 +LHW O33 MO5 O51 159.721 8.472 +LHW O53 MO5 O61 89.158 11.002 +LHW O53 MO5 O52 159.721 8.472 +LHW O53 MO5 O51 89.158 11.002 +LHW O61 MO5 O52 89.158 11.002 +LHW O61 MO5 O51 89.158 11.002 +LHW O52 MO5 O51 89.158 11.002 +LHW O61 MO6 O74 89.155 11.013 +LHW O61 MO6 O3 89.155 11.013 +LHW O61 MO6 O62 89.155 11.013 +LHW O61 MO6 O63 89.155 11.013 +LHW O61 MO6 O64 159.77 8.647 +LHW O74 MO6 O3 89.155 11.013 +LHW O74 MO6 O62 89.155 11.013 +LHW O74 MO6 O63 159.77 8.647 +LHW O74 MO6 O64 89.155 11.013 +LHW O3 MO6 O62 159.77 8.647 +LHW O3 MO6 O63 89.155 11.013 +LHW O3 MO6 O64 89.155 11.013 +LHW O62 MO6 O63 89.155 11.013 +LHW O62 MO6 O64 89.155 11.013 +LHW O63 MO6 O64 89.155 11.013 +LHW O71 MO7 O73 89.159 10.995 +LHW O71 MO7 O2 89.159 10.995 +LHW O71 MO7 O74 159.837 8.701 +LHW O71 MO7 O72 89.159 10.995 +LHW O71 MO7 O64 89.159 10.995 +LHW O73 MO7 O2 89.159 10.995 +LHW O73 MO7 O74 89.159 10.995 +LHW O73 MO7 O72 89.159 10.995 +LHW O73 MO7 O64 159.772 8.545 +LHW O2 MO7 O74 89.159 10.995 +LHW O2 MO7 O72 159.837 8.701 +LHW O2 MO7 O64 89.159 10.995 +LHW O74 MO7 O72 89.159 10.995 +LHW O74 MO7 O64 89.159 10.995 +LHW O72 MO7 O64 89.159 10.995 +LHW O23 MO8 O83 89.159 11.009 +LHW O23 MO8 O82 89.159 11.009 +LHW O23 MO8 O81 89.159 11.009 +LHW O23 MO8 O1 159.772 8.623 +LHW O23 MO8 O92 89.159 11.009 +LHW O83 MO8 O82 159.772 8.623 +LHW O83 MO8 O81 89.159 11.009 +LHW O83 MO8 O1 89.159 11.009 +LHW O83 MO8 O92 89.159 11.009 +LHW O82 MO8 O81 89.159 11.009 +LHW O82 MO8 O1 89.159 11.009 +LHW O82 MO8 O92 89.159 11.009 +LHW O81 MO8 O1 89.159 11.009 +LHW O81 MO8 O92 159.772 8.623 +LHW O1 MO8 O92 89.159 11.009 +LHW O83 MO9 O13 89.156 11.006 +LHW O83 MO9 O93 89.156 11.006 +LHW O83 MO9 O2 159.778 8.6 +LHW O83 MO9 O91 89.156 11.006 +LHW O83 MO9 O92 89.156 11.006 +LHW O13 MO9 O93 89.156 11.006 +LHW O13 MO9 O2 89.156 11.006 +LHW O13 MO9 O91 159.778 8.6 +LHW O13 MO9 O92 89.156 11.006 +LHW O93 MO9 O2 89.156 11.006 +LHW O93 MO9 O91 89.156 11.006 +LHW O93 MO9 O92 159.778 8.6 +LHW O2 MO9 O91 89.156 11.006 +LHW O2 MO9 O92 89.156 11.006 +LHW O91 MO9 O92 89.156 11.006 +LHW O53 MOA O1 89.159 10.998 +LHW O53 MOA O91 159.731 8.455 +LHW O53 MOA O92 89.159 10.998 +LHW O53 MOA O3 89.159 10.998 +LHW O53 MOA O94 89.159 10.998 +LHW O1 MOA O91 89.159 10.998 +LHW O1 MOA O92 89.159 10.998 +LHW O1 MOA O3 159.731 8.455 +LHW O1 MOA O94 89.159 10.998 +LHW O91 MOA O92 89.159 10.998 +LHW O91 MOA O3 89.159 10.998 +LHW O91 MOA O94 89.159 10.998 +LHW O92 MOA O3 89.159 10.998 +LHW O92 MOA O94 159.79 8.599 +LHW O3 MOA O94 89.159 10.998 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LHW acedrg 290 "dictionary generator" +LHW acedrg_database 12 "data source" +LHW rdkit 2019.09.1 "Chemoinformatics tool" +LHW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LHW servalcat 0.4.62 'optimization tool' diff --git a/l/LJB.cif b/l/LJB.cif new file mode 100644 index 0000000000..a46ac3ef76 --- /dev/null +++ b/l/LJB.cif @@ -0,0 +1,319 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LJB LJB "MO(8)-O(26) Cluster" NON-POLYMER 41 26 . + +data_comp_LJB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LJB MO1 MO1 MO MO 10.00 -10.262 -42.788 -18.678 +LJB MO2 MO2 MO MO 9.00 -9.555 -45.205 -18.138 +LJB MO3 MO3 MO MO 8.00 -7.448 -45.719 -15.759 +LJB MO4 MO4 MO MO 9.00 -9.582 -43.396 -15.552 +LJB MO5 MO5 MO MO 10.00 -7.047 -43.932 -14.505 +LJB MO6 MO6 MO MO 10.00 -7.757 -41.282 -15.026 +LJB MO7 MO7 MO MO 10.00 -9.243 -40.780 -17.171 +LJB MO8 MO8 MO MO 7.00 -7.577 -43.242 -17.344 +LJB O11 O11 O O -1 -11.866 -43.045 -19.183 +LJB O12 O12 O O -1 -9.956 -42.021 -20.165 +LJB O13 O13 O O -2 -10.396 -43.916 -17.412 +LJB O14 O14 O O -2 -8.812 -42.196 -18.012 +LJB O21 O21 O O -1 -8.602 -46.116 -19.213 +LJB O22 O22 O O -1 -10.872 -45.907 -18.955 +LJB O23 O23 O O -1 -9.916 -46.426 -17.009 +LJB O24 O24 O O -2 -8.130 -44.896 -17.262 +LJB O25 O25 O O -2 -9.456 -44.090 -19.418 +LJB O31 O31 O O -1 -6.925 -47.062 -16.886 +LJB O32 O32 O O -1 -7.361 -47.029 -14.479 +LJB O33 O33 O O -2 -6.044 -44.893 -15.502 +LJB O34 O34 O O -2 -8.536 -44.757 -14.677 +LJB O41 O41 O O -1 -11.196 -44.423 -14.456 +LJB O51 O51 O O -1 -6.820 -44.572 -12.942 +LJB O52 O52 O O -1 -5.399 -43.530 -14.351 +LJB O53 O53 O O -2 -7.233 -42.747 -15.711 +LJB O61 O61 O O -1 -8.508 -40.112 -14.044 +LJB O62 O62 O O -1 -6.195 -40.648 -14.787 +LJB O63 O63 O O -2 -7.685 -42.500 -13.838 +LJB O64 O64 O O -2 -7.685 -40.516 -16.543 +LJB O71 O71 O O -1 -10.010 -39.383 -16.573 +LJB O72 O72 O O -1 -8.774 -39.808 -18.485 +LJB O73 O73 O O -2 -10.700 -41.414 -17.777 +LJB O74 O74 O O -2 -9.319 -41.535 -15.649 +LJB O81 O81 O O -1 -6.124 -43.146 -18.314 +LJB H1 H1 H H 0 -12.404 -43.024 -18.504 +LJB H2 H2 H H 0 -10.473 -41.333 -20.255 +LJB H3 H3 H H 0 -8.646 -46.960 -19.024 +LJB H4 H4 H H 0 -11.623 -45.675 -18.592 +LJB H5 H5 H H 0 -10.570 -46.179 -16.497 +LJB H6 H6 H H 0 -7.514 -47.697 -16.871 +LJB H7 H7 H H 0 -8.158 -47.198 -14.184 +LJB H8 H8 H H 0 -11.961 -44.212 -14.802 +LJB H9 H9 H H 0 -7.542 -44.511 -12.466 +LJB H10 H10 H H 0 -5.265 -42.928 -13.742 +LJB H11 H11 H H 0 -9.017 -40.488 -13.452 +LJB H12 H12 H H 0 -6.206 -39.783 -14.743 +LJB H13 H13 H H 0 -10.729 -39.592 -16.138 +LJB H14 H14 H H 0 -9.468 -39.596 -18.958 +LJB H15 H15 H H 0 -6.326 -43.255 -19.149 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LJB O11 O(H) +LJB O12 O(H) +LJB O13 O +LJB O14 O +LJB O21 O(H) +LJB O22 O(H) +LJB O23 O(H) +LJB O24 O +LJB O25 O +LJB O31 O(H) +LJB O32 O(H) +LJB O33 O +LJB O34 O +LJB O41 O(H) +LJB O51 O(H) +LJB O52 O(H) +LJB O53 O +LJB O61 O(H) +LJB O62 O(H) +LJB O63 O +LJB O64 O +LJB O71 O(H) +LJB O72 O(H) +LJB O73 O +LJB O74 O +LJB O81 O(H) +LJB H1 H(O) +LJB H2 H(O) +LJB H3 H(O) +LJB H4 H(O) +LJB H5 H(O) +LJB H6 H(O) +LJB H7 H(O) +LJB H8 H(O) +LJB H9 H(O) +LJB H10 H(O) +LJB H11 H(O) +LJB H12 H(O) +LJB H13 H(O) +LJB H14 H(O) +LJB H15 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LJB O11 MO1 SING n 1.7 0.02 1.7 0.02 +LJB O12 MO1 SING n 1.7 0.02 1.7 0.02 +LJB O13 MO1 SING n 1.7 0.02 1.7 0.02 +LJB O13 MO2 SING n 1.7 0.02 1.7 0.02 +LJB O13 MO4 SING n 2.2 0.2 2.2 0.2 +LJB O14 MO1 SING n 1.7 0.02 1.7 0.02 +LJB O14 MO7 SING n 1.7 0.02 1.7 0.02 +LJB O14 MO8 SING n 1.75 0.03 1.75 0.03 +LJB O21 MO2 SING n 1.7 0.02 1.7 0.02 +LJB O22 MO2 SING n 1.7 0.02 1.7 0.02 +LJB O23 MO2 SING n 1.7 0.02 1.7 0.02 +LJB O24 MO2 SING n 1.7 0.02 1.7 0.02 +LJB O24 MO3 SING n 1.83 0.04 1.83 0.04 +LJB O24 MO8 SING n 1.75 0.03 1.75 0.03 +LJB O25 MO1 SING n 1.7 0.02 1.7 0.02 +LJB O25 MO2 SING n 1.7 0.02 1.7 0.02 +LJB O31 MO3 SING n 1.83 0.04 1.83 0.04 +LJB O32 MO3 SING n 1.83 0.04 1.83 0.04 +LJB O33 MO3 SING n 1.66 0.03 1.66 0.03 +LJB O33 MO5 SING n 1.7 0.02 1.7 0.02 +LJB O34 MO3 SING n 1.83 0.04 1.83 0.04 +LJB O34 MO4 SING n 2.2 0.2 2.2 0.2 +LJB O34 MO5 SING n 1.7 0.02 1.7 0.02 +LJB O41 MO4 SING n 2.2 0.2 2.2 0.2 +LJB O51 MO5 SING n 1.7 0.02 1.7 0.02 +LJB O52 MO5 SING n 1.7 0.02 1.7 0.02 +LJB O53 MO4 SING n 2.2 0.2 2.2 0.2 +LJB O53 MO5 SING n 1.7 0.02 1.7 0.02 +LJB O53 MO6 SING n 1.7 0.02 1.7 0.02 +LJB O53 MO8 SING n 1.75 0.03 1.75 0.03 +LJB O61 MO6 SING n 1.7 0.02 1.7 0.02 +LJB O62 MO6 SING n 1.7 0.02 1.7 0.02 +LJB O63 MO5 SING n 1.7 0.02 1.7 0.02 +LJB O63 MO6 SING n 1.7 0.02 1.7 0.02 +LJB O64 MO6 SING n 1.7 0.02 1.7 0.02 +LJB O64 MO7 SING n 1.7 0.02 1.7 0.02 +LJB O71 MO7 SING n 1.7 0.02 1.7 0.02 +LJB O72 MO7 SING n 1.7 0.02 1.7 0.02 +LJB O73 MO1 SING n 1.7 0.02 1.7 0.02 +LJB O73 MO7 SING n 1.7 0.02 1.7 0.02 +LJB O74 MO4 SING n 2.2 0.2 2.2 0.2 +LJB O74 MO6 SING n 1.7 0.02 1.7 0.02 +LJB O74 MO7 SING n 1.7 0.02 1.7 0.02 +LJB O81 MO8 SING n 1.75 0.03 1.75 0.03 +LJB O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O21 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O22 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O23 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O31 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O32 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O41 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O51 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O52 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O61 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O62 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O71 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O72 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +LJB O81 H15 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LJB MO1 O11 H1 109.47 5.0 +LJB MO1 O12 H2 109.47 5.0 +LJB MO2 O21 H3 109.47 5.0 +LJB MO2 O22 H4 109.47 5.0 +LJB MO2 O23 H5 109.47 5.0 +LJB MO4 O41 H8 109.47 5.0 +LJB MO7 O71 H13 109.47 5.0 +LJB MO7 O72 H14 109.47 5.0 +LJB MO8 O81 H15 109.47 5.0 +LJB MO3 O31 H6 109.47 5.0 +LJB MO3 O32 H7 109.47 5.0 +LJB MO5 O51 H9 109.47 5.0 +LJB MO5 O52 H10 109.47 5.0 +LJB MO6 O61 H11 109.47 5.0 +LJB MO6 O62 H12 109.47 5.0 +LJB O12 MO1 O11 89.156 11.004 +LJB O12 MO1 O73 89.156 11.004 +LJB O12 MO1 O13 159.809 8.666 +LJB O12 MO1 O14 89.156 11.004 +LJB O12 MO1 O25 89.156 11.004 +LJB O11 MO1 O73 89.156 11.004 +LJB O11 MO1 O13 89.156 11.004 +LJB O11 MO1 O14 159.745 8.513 +LJB O11 MO1 O25 89.156 11.004 +LJB O73 MO1 O13 89.156 11.004 +LJB O73 MO1 O14 89.156 11.004 +LJB O73 MO1 O25 159.745 8.513 +LJB O13 MO1 O14 89.156 11.004 +LJB O13 MO1 O25 89.156 11.004 +LJB O14 MO1 O25 89.156 11.004 +LJB O21 MO2 O22 89.157 10.993 +LJB O21 MO2 O13 159.799 8.619 +LJB O21 MO2 O24 89.157 10.993 +LJB O21 MO2 O25 89.157 10.993 +LJB O21 MO2 O23 89.157 10.993 +LJB O22 MO2 O13 89.157 10.993 +LJB O22 MO2 O24 159.738 8.471 +LJB O22 MO2 O25 89.157 10.993 +LJB O22 MO2 O23 89.157 10.993 +LJB O13 MO2 O24 89.157 10.993 +LJB O13 MO2 O25 89.157 10.993 +LJB O13 MO2 O23 89.157 10.993 +LJB O24 MO2 O25 89.157 10.993 +LJB O24 MO2 O23 89.157 10.993 +LJB O25 MO2 O23 159.738 8.471 +LJB O24 MO3 O32 155.582 3.277 +LJB O24 MO3 O34 87.624 5.078 +LJB O24 MO3 O31 87.624 5.078 +LJB O24 MO3 O33 101.548 2.503 +LJB O32 MO3 O34 87.624 5.078 +LJB O32 MO3 O31 87.624 5.078 +LJB O32 MO3 O33 101.548 2.503 +LJB O34 MO3 O31 155.582 3.277 +LJB O34 MO3 O33 101.548 2.503 +LJB O31 MO3 O33 101.548 2.503 +LJB O53 MO5 O34 89.152 11.006 +LJB O53 MO5 O51 159.749 8.556 +LJB O53 MO5 O33 89.152 11.006 +LJB O53 MO5 O52 89.152 11.006 +LJB O53 MO5 O63 89.152 11.006 +LJB O34 MO5 O51 89.152 11.006 +LJB O34 MO5 O33 89.152 11.006 +LJB O34 MO5 O52 159.818 8.72 +LJB O34 MO5 O63 89.152 11.006 +LJB O51 MO5 O33 89.152 11.006 +LJB O51 MO5 O52 89.152 11.006 +LJB O51 MO5 O63 89.152 11.006 +LJB O33 MO5 O52 89.152 11.006 +LJB O33 MO5 O63 159.818 8.72 +LJB O52 MO5 O63 89.152 11.006 +LJB O53 MO6 O74 89.16 11.004 +LJB O53 MO6 O62 89.16 11.004 +LJB O53 MO6 O64 89.16 11.004 +LJB O53 MO6 O61 159.764 8.568 +LJB O53 MO6 O63 89.16 11.004 +LJB O74 MO6 O62 159.764 8.568 +LJB O74 MO6 O64 89.16 11.004 +LJB O74 MO6 O61 89.16 11.004 +LJB O74 MO6 O63 89.16 11.004 +LJB O62 MO6 O64 89.16 11.004 +LJB O62 MO6 O61 89.16 11.004 +LJB O62 MO6 O63 89.16 11.004 +LJB O64 MO6 O61 89.16 11.004 +LJB O64 MO6 O63 159.764 8.568 +LJB O61 MO6 O63 89.16 11.004 +LJB O73 MO7 O14 89.159 10.996 +LJB O73 MO7 O74 89.159 10.996 +LJB O73 MO7 O71 89.159 10.996 +LJB O73 MO7 O64 159.779 8.556 +LJB O73 MO7 O72 89.159 10.996 +LJB O14 MO7 O74 89.159 10.996 +LJB O14 MO7 O71 159.721 8.417 +LJB O14 MO7 O64 89.159 10.996 +LJB O14 MO7 O72 89.159 10.996 +LJB O74 MO7 O71 89.159 10.996 +LJB O74 MO7 O64 89.159 10.996 +LJB O74 MO7 O72 159.721 8.417 +LJB O71 MO7 O64 89.159 10.996 +LJB O71 MO7 O72 89.159 10.996 +LJB O64 MO7 O72 89.159 10.996 +LJB O14 MO8 O24 109.391 4.192 +LJB O14 MO8 O53 109.391 4.192 +LJB O14 MO8 O81 109.391 4.192 +LJB O24 MO8 O53 109.391 4.192 +LJB O24 MO8 O81 109.391 4.192 +LJB O53 MO8 O81 109.391 4.192 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LJB acedrg 290 "dictionary generator" +LJB acedrg_database 12 "data source" +LJB rdkit 2019.09.1 "Chemoinformatics tool" +LJB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LJB servalcat 0.4.62 'optimization tool' diff --git a/l/LOS.cif b/l/LOS.cif index 9ffb342429..77f8a3237f 100644 --- a/l/LOS.cif +++ b/l/LOS.cif @@ -7,89 +7,69 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LOS LOS '. ' NON-POLYMER 71 30 . +LOS LOS "LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)" NON-POLYMER 48 29 . data_comp_LOS + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LOS HE21 H H 0.000 -0.662 -0.355 0.335 -LOS NE2 N NH1 0.000 -0.164 -0.960 -0.302 -LOS CD2 C CH2 0.000 0.863 -1.832 -0.031 -LOS HD22 H H 0.000 0.517 -2.570 0.696 -LOS HD21 H H 0.000 1.701 -1.273 0.390 -LOS CE1 C CH2 0.000 -0.337 -1.108 -1.599 -LOS HE11 H H 0.000 -0.190 -0.122 -2.044 -LOS HE12 H H 0.000 -1.374 -1.419 -1.738 -LOS ND1 N N 0.000 0.468 -1.980 -2.181 -LOS CG C CH2 0.000 1.261 -2.462 -1.162 -LOS HG2 H H 0.000 2.313 -2.242 -1.352 -LOS HG1 H H 0.000 1.130 -3.540 -1.045 -LOS OS OS OS 2.000 0.946 -2.849 -3.989 -LOS N37 N N 0.000 -0.456 -1.504 -4.816 -LOS C36 C CH2 0.000 -1.238 -0.609 -4.148 -LOS H361 H H 0.000 -0.503 -0.029 -3.586 -LOS H362 H H 0.000 -1.795 -1.251 -3.462 -LOS C35 C CH2 0.000 -2.118 0.256 -4.793 -LOS H351 H H 0.000 -1.799 1.252 -4.478 -LOS H352 H H 0.000 -3.092 0.030 -4.353 -LOS C34 C CH2 0.000 -2.214 0.217 -6.169 -LOS H341 H H 0.000 -1.975 1.234 -6.487 -LOS H342 H H 0.000 -3.269 0.014 -6.363 -LOS C33 C CH2 0.000 -1.442 -0.672 -6.864 -LOS H33B H H 0.000 -0.868 -0.047 -7.551 -LOS H33A H H 0.000 -2.163 -1.266 -7.429 -LOS C32 C CH1 0.000 -0.567 -1.532 -6.164 -LOS H332 H H 0.000 -1.365 -2.283 -6.085 -LOS C31 C CH1 0.000 0.274 -2.494 -6.848 -LOS H331 H H 0.000 1.073 -1.744 -6.927 -LOS C30 C CH2 0.000 0.302 -2.675 -8.241 -LOS H301 H H 0.000 0.562 -1.688 -8.628 -LOS H302 H H 0.000 -0.735 -2.904 -8.496 -LOS C29 C CH2 0.000 1.127 -3.615 -8.794 -LOS H291 H H 0.000 1.747 -3.043 -9.487 -LOS H292 H H 0.000 0.449 -4.257 -9.359 -LOS C28 C CH2 0.000 1.937 -4.395 -7.985 -LOS H281 H H 0.000 2.952 -4.210 -8.343 -LOS H282 H H 0.000 1.653 -5.424 -8.214 -LOS C27 C CH2 0.000 1.884 -4.192 -6.604 -LOS H272 H H 0.000 2.924 -3.968 -6.356 -LOS H271 H H 0.000 1.627 -5.184 -6.227 -LOS N26 N N 0.000 1.069 -3.262 -6.034 -LOS N13 N N 0.000 2.535 -1.524 -4.086 -LOS C12 C CH2 0.000 2.446 -0.215 -4.442 -LOS H121 H H 0.000 1.771 0.201 -3.691 -LOS H122 H H 0.000 1.935 -0.255 -5.407 -LOS C11 C CH2 0.000 3.575 0.587 -4.547 -LOS H111 H H 0.000 3.385 1.413 -3.859 -LOS H112 H H 0.000 3.549 0.957 -5.575 -LOS C10 C CH2 0.000 4.822 0.042 -4.283 -LOS H101 H H 0.000 5.226 0.672 -3.487 -LOS H102 H H 0.000 5.388 0.210 -5.202 -LOS C9 C CH2 0.000 4.921 -1.279 -3.918 -LOS H92 H H 0.000 5.427 -1.253 -2.951 -LOS H91 H H 0.000 5.589 -1.714 -4.665 -LOS C8 C CH1 0.000 3.754 -2.058 -3.818 -LOS H88 H H 0.000 3.650 -1.769 -2.763 -LOS C7 C CH1 0.000 3.750 -3.469 -3.434 -LOS H77 H H 0.000 3.857 -3.760 -4.489 -LOS N2 N N 0.000 2.519 -4.059 -3.393 -LOS C6 C C1 0.000 4.880 -4.230 -3.107 -LOS H61 H H 0.000 5.857 -3.776 -3.136 -LOS C5 C C1 0.000 4.754 -5.547 -2.750 -LOS H51 H H 0.000 5.633 -6.120 -2.504 -LOS C4 C CH2 0.000 3.507 -6.150 -2.702 -LOS H41 H H 0.000 3.401 -6.514 -1.678 -LOS H42 H H 0.000 3.570 -7.000 -3.384 -LOS C3 C CH2 0.000 2.405 -5.367 -3.034 -LOS H32 H H 0.000 1.778 -5.447 -2.143 -LOS H31 H H 0.000 1.949 -5.931 -3.850 +LOS OS OS OS OS 1.00 -9.072 28.196 64.963 +LOS N2 N2 N NRD6 0 -9.901 27.400 66.673 +LOS C3 C3 C CR16 0 -10.584 26.275 66.929 +LOS C4 C4 C CR16 0 -11.399 26.111 68.023 +LOS C5 C5 C CR16 0 -11.519 27.152 68.909 +LOS C6 C6 C CR16 0 -10.827 28.322 68.673 +LOS C7 C7 C CR6 0 -10.010 28.414 67.550 +LOS C8 C8 C CR6 0 -9.236 29.644 67.224 +LOS C9 C9 C CR16 0 -8.521 30.355 68.183 +LOS CG CG C CR15 0 -11.257 27.875 63.832 +LOS C10 C10 C CR16 0 -7.824 31.483 67.804 +LOS C11 C11 C CR16 0 -7.838 31.871 66.488 +LOS C12 C12 C CR16 0 -8.556 31.116 65.593 +LOS N13 N13 N NRD6 0 -9.239 30.014 65.931 +LOS N26 N26 N NRD6 0 -7.263 27.175 65.501 +LOS C27 C27 C CR16 0 -6.863 26.772 66.719 +LOS C28 C28 C CR16 0 -5.621 27.043 67.244 +LOS C29 C29 C CR16 0 -4.732 27.757 66.483 +LOS C30 C30 C CR16 0 -5.110 28.181 65.227 +LOS C31 C31 C CR6 0 -6.379 27.867 64.759 +LOS C32 C32 C CR6 0 -6.844 28.296 63.414 +LOS C33 C33 C CR16 0 -6.135 27.980 62.262 +LOS C34 C34 C CR16 0 -6.615 28.401 61.041 +LOS C35 C35 C CR16 0 -7.787 29.114 60.991 +LOS C36 C36 C CR16 0 -8.439 29.384 62.172 +LOS N37 N37 N NRD6 0 -7.996 28.987 63.373 +LOS ND1 ND1 N NRD5 -1 -10.235 26.960 63.759 +LOS CD2 CD2 C CR15 0 -12.258 27.477 63.037 +LOS CE1 CE1 C CR15 0 -10.672 26.016 62.898 +LOS NE2 NE2 N NRD5 0 -11.908 26.302 62.436 +LOS H3 H3 H H 0 -10.501 25.559 66.318 +LOS H4 H4 H H 0 -11.865 25.302 68.161 +LOS H5 H5 H H 0 -12.071 27.071 69.669 +LOS H6 H6 H H 0 -10.897 29.046 69.274 +LOS H9 H9 H H 0 -8.524 30.076 69.085 +LOS HG HG H H 0 -11.256 28.657 64.357 +LOS H10 H10 H H 0 -7.341 31.980 68.443 +LOS H11 H11 H H 0 -7.367 32.637 66.204 +LOS H12 H12 H H 0 -8.566 31.381 64.687 +LOS H27 H27 H H 0 -7.473 26.280 67.244 +LOS H28 H28 H H 0 -5.387 26.743 68.107 +LOS H29 H29 H H 0 -3.872 27.959 66.814 +LOS H30 H30 H H 0 -4.511 28.672 64.687 +LOS H33 H33 H H 0 -5.329 27.490 62.317 +LOS H34 H34 H H 0 -6.144 28.200 60.249 +LOS H35 H35 H H 0 -8.137 29.412 60.168 +LOS H36 H36 H H 0 -9.245 29.874 62.139 +LOS HD2 HD2 H H 0 -13.073 27.933 62.912 +LOS HE1 HE1 H H 0 -10.178 25.256 62.650 loop_ _chem_comp_tree.comp_id @@ -97,171 +77,203 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -LOS HE21 n/a NE2 START -LOS NE2 HE21 CE1 . -LOS CD2 NE2 HD21 . -LOS HD22 CD2 . . -LOS HD21 CD2 . . -LOS CE1 NE2 ND1 . -LOS HE11 CE1 . . -LOS HE12 CE1 . . -LOS ND1 CE1 OS . -LOS CG ND1 HG1 . -LOS HG2 CG . . -LOS HG1 CG . . -LOS OS ND1 N13 . -LOS N37 OS C32 . -LOS C36 N37 C35 . -LOS H361 C36 . . -LOS H362 C36 . . -LOS C35 C36 C34 . -LOS H351 C35 . . -LOS H352 C35 . . -LOS C34 C35 C33 . -LOS H341 C34 . . -LOS H342 C34 . . -LOS C33 C34 H33A . -LOS H33B C33 . . -LOS H33A C33 . . -LOS C32 N37 C31 . -LOS H332 C32 . . -LOS C31 C32 N26 . -LOS H331 C31 . . -LOS C30 C31 C29 . -LOS H301 C30 . . -LOS H302 C30 . . -LOS C29 C30 C28 . -LOS H291 C29 . . -LOS H292 C29 . . -LOS C28 C29 C27 . -LOS H281 C28 . . -LOS H282 C28 . . -LOS C27 C28 H271 . -LOS H272 C27 . . -LOS H271 C27 . . -LOS N26 C31 . . -LOS N13 OS C8 . -LOS C12 N13 C11 . -LOS H121 C12 . . -LOS H122 C12 . . -LOS C11 C12 C10 . -LOS H111 C11 . . -LOS H112 C11 . . -LOS C10 C11 C9 . -LOS H101 C10 . . -LOS H102 C10 . . -LOS C9 C10 H91 . -LOS H92 C9 . . -LOS H91 C9 . . -LOS C8 N13 C7 . -LOS H88 C8 . . -LOS C7 C8 C6 . -LOS H77 C7 . . -LOS N2 C7 . . -LOS C6 C7 C5 . -LOS H61 C6 . . -LOS C5 C6 C4 . -LOS H51 C5 . . -LOS C4 C5 C3 . -LOS H41 C4 . . -LOS H42 C4 . . -LOS C3 C4 H31 . -LOS H32 C3 . . -LOS H31 C3 . END -LOS OS N2 . ADD -LOS OS N26 . ADD -LOS N2 C3 . ADD -LOS C8 C9 . ADD -LOS N26 C27 . ADD -LOS C32 C33 . ADD -LOS CG CD2 . ADD +LOS HE21 n/a NE2 START +LOS NE2 HE21 CE1 . +LOS CD2 NE2 HD21 . +LOS HD22 CD2 . . +LOS HD21 CD2 . . +LOS CE1 NE2 ND1 . +LOS HE11 CE1 . . +LOS HE12 CE1 . . +LOS ND1 CE1 OS . +LOS CG ND1 HG1 . +LOS HG2 CG . . +LOS HG1 CG . . +LOS OS ND1 N13 . +LOS N37 OS C32 . +LOS C36 N37 C35 . +LOS H361 C36 . . +LOS H362 C36 . . +LOS C35 C36 C34 . +LOS H351 C35 . . +LOS H352 C35 . . +LOS C34 C35 C33 . +LOS H341 C34 . . +LOS H342 C34 . . +LOS C33 C34 H33A . +LOS H33B C33 . . +LOS H33A C33 . . +LOS C32 N37 C31 . +LOS H332 C32 . . +LOS C31 C32 N26 . +LOS H331 C31 . . +LOS C30 C31 C29 . +LOS H301 C30 . . +LOS H302 C30 . . +LOS C29 C30 C28 . +LOS H291 C29 . . +LOS H292 C29 . . +LOS C28 C29 C27 . +LOS H281 C28 . . +LOS H282 C28 . . +LOS C27 C28 H271 . +LOS H272 C27 . . +LOS H271 C27 . . +LOS N26 C31 . . +LOS N13 OS C8 . +LOS C12 N13 C11 . +LOS H121 C12 . . +LOS H122 C12 . . +LOS C11 C12 C10 . +LOS H111 C11 . . +LOS H112 C11 . . +LOS C10 C11 C9 . +LOS H101 C10 . . +LOS H102 C10 . . +LOS C9 C10 H91 . +LOS H92 C9 . . +LOS H91 C9 . . +LOS C8 N13 C7 . +LOS H88 C8 . . +LOS C7 C8 C6 . +LOS H77 C7 . . +LOS N2 C7 . . +LOS C6 C7 C5 . +LOS H61 C6 . . +LOS C5 C6 C4 . +LOS H51 C5 . . +LOS C4 C5 C3 . +LOS H41 C4 . . +LOS H42 C4 . . +LOS C3 C4 H31 . +LOS H32 C3 . . +LOS H31 C3 . END +LOS OS N2 . ADD +LOS OS N26 . ADD +LOS N2 C3 . ADD +LOS C8 C9 . ADD +LOS N26 C27 . ADD +LOS C32 C33 . ADD +LOS CG CD2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LOS N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LOS C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LOS C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LOS C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LOS C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LOS C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LOS C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LOS C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LOS CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +LOS C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LOS C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LOS C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LOS N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LOS N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LOS C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LOS C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LOS C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LOS C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LOS C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LOS C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LOS C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LOS C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LOS C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LOS C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LOS N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LOS ND1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +LOS CD2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +LOS CE1 C[5a](N[5a]C[5a])2(H){2|H<1>} +LOS NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +LOS H3 H(C[6a]C[6a]N[6a]) +LOS H4 H(C[6a]C[6a]2) +LOS H5 H(C[6a]C[6a]2) +LOS H6 H(C[6a]C[6a]2) +LOS H9 H(C[6a]C[6a]2) +LOS HG H(C[5a]C[5a]N[5a]) +LOS H10 H(C[6a]C[6a]2) +LOS H11 H(C[6a]C[6a]2) +LOS H12 H(C[6a]C[6a]N[6a]) +LOS H27 H(C[6a]C[6a]N[6a]) +LOS H28 H(C[6a]C[6a]2) +LOS H29 H(C[6a]C[6a]2) +LOS H30 H(C[6a]C[6a]2) +LOS H33 H(C[6a]C[6a]2) +LOS H34 H(C[6a]C[6a]2) +LOS H35 H(C[6a]C[6a]2) +LOS H36 H(C[6a]C[6a]N[6a]) +LOS HD2 H(C[5a]C[5a]N[5a]) +LOS HE1 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LOS OS N2 single 2.072 0.020 2.072 0.020 -LOS N13 OS single 2.071 0.020 2.071 0.020 -LOS OS N26 single 2.090 0.020 2.090 0.020 -LOS N37 OS single 2.112 0.020 2.112 0.020 -LOS OS ND1 single 2.063 0.020 2.063 0.020 -LOS N2 C3 single 1.455 0.020 1.455 0.020 -LOS N2 C7 single 1.455 0.020 1.455 0.020 -LOS C3 C4 single 1.524 0.020 1.524 0.020 -LOS H31 C3 single 1.089 0.010 0.989 0.005 -LOS H32 C3 single 1.089 0.010 0.989 0.005 -LOS C4 C5 single 1.510 0.020 1.510 0.020 -LOS H41 C4 single 1.089 0.010 0.989 0.005 -LOS H42 C4 single 1.089 0.010 0.989 0.005 -LOS C5 C6 double 1.330 0.020 1.330 0.020 -LOS H51 C5 single 1.082 0.013 0.975 0.010 -LOS C6 C7 single 1.510 0.020 1.510 0.020 -LOS H61 C6 single 1.082 0.013 0.975 0.010 -LOS C7 C8 single 1.524 0.020 1.524 0.020 -LOS H77 C7 single 1.089 0.010 0.989 0.005 -LOS C8 C9 single 1.524 0.020 1.524 0.020 -LOS C8 N13 single 1.455 0.020 1.455 0.020 -LOS H88 C8 single 1.089 0.010 0.989 0.005 -LOS C9 C10 single 1.524 0.020 1.524 0.020 -LOS H91 C9 single 1.089 0.010 0.989 0.005 -LOS H92 C9 single 1.089 0.010 0.989 0.005 -LOS C10 C11 single 1.524 0.020 1.524 0.020 -LOS H101 C10 single 1.089 0.010 0.989 0.005 -LOS H102 C10 single 1.089 0.010 0.989 0.005 -LOS C11 C12 single 1.524 0.020 1.524 0.020 -LOS H111 C11 single 1.089 0.010 0.989 0.005 -LOS H112 C11 single 1.089 0.010 0.989 0.005 -LOS C12 N13 single 1.455 0.020 1.455 0.020 -LOS H121 C12 single 1.089 0.010 0.989 0.005 -LOS H122 C12 single 1.089 0.010 0.989 0.005 -LOS N26 C27 single 1.455 0.020 1.455 0.020 -LOS N26 C31 single 1.455 0.020 1.455 0.020 -LOS C27 C28 single 1.524 0.020 1.524 0.020 -LOS H271 C27 single 1.089 0.010 0.989 0.005 -LOS H272 C27 single 1.089 0.010 0.989 0.005 -LOS C28 C29 single 1.524 0.020 1.524 0.020 -LOS H281 C28 single 1.089 0.010 0.989 0.005 -LOS H282 C28 single 1.089 0.010 0.989 0.005 -LOS C29 C30 single 1.524 0.020 1.524 0.020 -LOS H291 C29 single 1.089 0.010 0.989 0.005 -LOS H292 C29 single 1.089 0.010 0.989 0.005 -LOS C30 C31 single 1.524 0.020 1.524 0.020 -LOS H301 C30 single 1.089 0.010 0.989 0.005 -LOS H302 C30 single 1.089 0.010 0.989 0.005 -LOS C31 C32 single 1.524 0.020 1.524 0.020 -LOS H331 C31 single 1.089 0.010 0.989 0.005 -LOS C32 C33 single 1.524 0.020 1.524 0.020 -LOS C32 N37 single 1.455 0.020 1.455 0.020 -LOS H332 C32 single 1.089 0.010 0.989 0.005 -LOS C33 C34 single 1.524 0.020 1.524 0.020 -LOS H33A C33 single 1.089 0.010 0.989 0.005 -LOS H33B C33 single 1.089 0.010 0.989 0.005 -LOS C34 C35 single 1.524 0.020 1.524 0.020 -LOS H341 C34 single 1.089 0.010 0.989 0.005 -LOS H342 C34 single 1.089 0.010 0.989 0.005 -LOS C35 C36 single 1.524 0.020 1.524 0.020 -LOS H351 C35 single 1.089 0.010 0.989 0.005 -LOS H352 C35 single 1.089 0.010 0.989 0.005 -LOS C36 N37 single 1.455 0.020 1.455 0.020 -LOS H361 C36 single 1.089 0.010 0.989 0.005 -LOS H362 C36 single 1.089 0.010 0.989 0.005 -LOS CG CD2 single 1.524 0.020 1.524 0.020 -LOS CG ND1 single 1.455 0.020 1.455 0.020 -LOS HG1 CG single 1.089 0.010 0.989 0.005 -LOS HG2 CG single 1.089 0.010 0.989 0.005 -LOS CD2 NE2 single 1.450 0.020 1.450 0.020 -LOS HD21 CD2 single 1.089 0.010 0.989 0.005 -LOS HD22 CD2 single 1.089 0.010 0.989 0.005 -LOS ND1 CE1 single 1.455 0.020 1.455 0.020 -LOS CE1 NE2 single 1.450 0.020 1.450 0.020 -LOS HE11 CE1 single 1.089 0.010 0.989 0.005 -LOS HE12 CE1 single 1.089 0.010 0.989 0.005 -LOS NE2 HE21 single 1.036 0.016 0.914 0.007 +LOS OS N26 SING n 2.06 0.06 2.06 0.06 +LOS OS N13 SING n 2.06 0.06 2.06 0.06 +LOS OS N2 SING n 2.06 0.06 2.06 0.06 +LOS N37 OS SING n 2.06 0.06 2.06 0.06 +LOS ND1 OS SING n 2.06 0.06 2.06 0.06 +LOS N2 C3 DOUBLE y 1.341 0.0174 1.341 0.0174 +LOS N2 C7 SINGLE y 1.344 0.0153 1.344 0.0153 +LOS C3 C4 SINGLE y 1.376 0.0147 1.376 0.0147 +LOS C4 C5 DOUBLE y 1.373 0.0140 1.373 0.0140 +LOS C5 C6 SINGLE y 1.379 0.0146 1.379 0.0146 +LOS C6 C7 DOUBLE y 1.384 0.0155 1.384 0.0155 +LOS C7 C8 SINGLE n 1.483 0.0121 1.483 0.0121 +LOS C8 C9 DOUBLE y 1.384 0.0155 1.384 0.0155 +LOS C9 C10 SINGLE y 1.379 0.0146 1.379 0.0146 +LOS C10 C11 DOUBLE y 1.373 0.0140 1.373 0.0140 +LOS C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +LOS C12 N13 DOUBLE y 1.341 0.0174 1.341 0.0174 +LOS C8 N13 SINGLE y 1.344 0.0153 1.344 0.0153 +LOS N26 C27 DOUBLE y 1.341 0.0174 1.341 0.0174 +LOS C27 C28 SINGLE y 1.376 0.0147 1.376 0.0147 +LOS C28 C29 DOUBLE y 1.373 0.0140 1.373 0.0140 +LOS C29 C30 SINGLE y 1.379 0.0146 1.379 0.0146 +LOS N26 C31 SINGLE y 1.344 0.0153 1.344 0.0153 +LOS C30 C31 DOUBLE y 1.384 0.0155 1.384 0.0155 +LOS C31 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +LOS C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +LOS C33 C34 SINGLE y 1.379 0.0146 1.379 0.0146 +LOS C34 C35 DOUBLE y 1.373 0.0140 1.373 0.0140 +LOS C35 C36 SINGLE y 1.376 0.0147 1.376 0.0147 +LOS C36 N37 DOUBLE y 1.341 0.0174 1.341 0.0174 +LOS C32 N37 SINGLE y 1.344 0.0153 1.344 0.0153 +LOS CG ND1 SINGLE y 1.369 0.0200 1.369 0.0200 +LOS CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 +LOS ND1 CE1 SINGLE y 1.348 0.0131 1.348 0.0131 +LOS CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 +LOS CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 +LOS C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C4 H4 SINGLE n 1.085 0.0150 0.943 0.0187 +LOS C5 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +LOS C6 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS CG HG SINGLE n 1.085 0.0150 0.942 0.0200 +LOS C10 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +LOS C11 H11 SINGLE n 1.085 0.0150 0.943 0.0187 +LOS C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C28 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +LOS C29 H29 SINGLE n 1.085 0.0150 0.943 0.0195 +LOS C30 H30 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C33 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS C34 H34 SINGLE n 1.085 0.0150 0.943 0.0195 +LOS C35 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +LOS C36 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +LOS CD2 HD2 SINGLE n 1.085 0.0150 0.942 0.0200 +LOS CE1 HE1 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -270,166 +282,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LOS HE21 NE2 CD2 118.500 3.000 -LOS HE21 NE2 CE1 118.500 3.000 -LOS CD2 NE2 CE1 120.000 3.000 -LOS NE2 CD2 HD22 109.470 3.000 -LOS NE2 CD2 HD21 109.470 3.000 -LOS NE2 CD2 CG 112.000 3.000 -LOS HD22 CD2 HD21 107.900 3.000 -LOS HD22 CD2 CG 109.470 3.000 -LOS HD21 CD2 CG 109.470 3.000 -LOS NE2 CE1 HE11 109.470 3.000 -LOS NE2 CE1 HE12 109.470 3.000 -LOS NE2 CE1 ND1 109.500 3.000 -LOS HE11 CE1 HE12 107.900 3.000 -LOS HE11 CE1 ND1 109.470 3.000 -LOS HE12 CE1 ND1 109.470 3.000 -LOS CE1 ND1 CG 120.000 3.000 -LOS CE1 ND1 OS 120.000 3.000 -LOS CG ND1 OS 120.000 3.000 -LOS ND1 CG HG2 109.470 3.000 -LOS ND1 CG HG1 109.470 3.000 -LOS ND1 CG CD2 105.000 3.000 -LOS HG2 CG HG1 107.900 3.000 -LOS HG2 CG CD2 109.470 3.000 -LOS HG1 CG CD2 109.470 3.000 -LOS ND1 OS N37 90.000 3.000 -LOS ND1 OS N13 90.000 3.000 -LOS ND1 OS N2 90.000 3.000 -LOS ND1 OS N26 180.000 3.000 -LOS N37 OS N13 90.000 3.000 -LOS N2 OS N26 90.000 3.000 -LOS N37 OS N2 180.000 3.000 -LOS N13 OS N2 90.000 3.000 -LOS N37 OS N26 90.000 3.000 -LOS N13 OS N26 90.000 3.000 -LOS OS N37 C36 120.000 3.000 -LOS OS N37 C32 120.000 3.000 -LOS C36 N37 C32 112.000 3.000 -LOS N37 C36 H361 109.470 3.000 -LOS N37 C36 H362 109.470 3.000 -LOS N37 C36 C35 105.000 3.000 -LOS H361 C36 H362 107.900 3.000 -LOS H361 C36 C35 109.470 3.000 -LOS H362 C36 C35 109.470 3.000 -LOS C36 C35 H351 109.470 3.000 -LOS C36 C35 H352 109.470 3.000 -LOS C36 C35 C34 111.000 3.000 -LOS H351 C35 H352 107.900 3.000 -LOS H351 C35 C34 109.470 3.000 -LOS H352 C35 C34 109.470 3.000 -LOS C35 C34 H341 109.470 3.000 -LOS C35 C34 H342 109.470 3.000 -LOS C35 C34 C33 111.000 3.000 -LOS H341 C34 H342 107.900 3.000 -LOS H341 C34 C33 109.470 3.000 -LOS H342 C34 C33 109.470 3.000 -LOS C34 C33 H33B 109.470 3.000 -LOS C34 C33 H33A 109.470 3.000 -LOS C34 C33 C32 111.000 3.000 -LOS H33B C33 H33A 107.900 3.000 -LOS H33B C33 C32 109.470 3.000 -LOS H33A C33 C32 109.470 3.000 -LOS N37 C32 H332 109.470 3.000 -LOS N37 C32 C31 105.000 3.000 -LOS N37 C32 C33 105.000 3.000 -LOS H332 C32 C31 108.340 3.000 -LOS H332 C32 C33 108.340 3.000 -LOS C31 C32 C33 111.000 3.000 -LOS C32 C31 H331 108.340 3.000 -LOS C32 C31 C30 111.000 3.000 -LOS C32 C31 N26 105.000 3.000 -LOS H331 C31 C30 108.340 3.000 -LOS H331 C31 N26 109.470 3.000 -LOS C30 C31 N26 105.000 3.000 -LOS C31 C30 H301 109.470 3.000 -LOS C31 C30 H302 109.470 3.000 -LOS C31 C30 C29 111.000 3.000 -LOS H301 C30 H302 107.900 3.000 -LOS H301 C30 C29 109.470 3.000 -LOS H302 C30 C29 109.470 3.000 -LOS C30 C29 H291 109.470 3.000 -LOS C30 C29 H292 109.470 3.000 -LOS C30 C29 C28 111.000 3.000 -LOS H291 C29 H292 107.900 3.000 -LOS H291 C29 C28 109.470 3.000 -LOS H292 C29 C28 109.470 3.000 -LOS C29 C28 H281 109.470 3.000 -LOS C29 C28 H282 109.470 3.000 -LOS C29 C28 C27 111.000 3.000 -LOS H281 C28 H282 107.900 3.000 -LOS H281 C28 C27 109.470 3.000 -LOS H282 C28 C27 109.470 3.000 -LOS C28 C27 H272 109.470 3.000 -LOS C28 C27 H271 109.470 3.000 -LOS C28 C27 N26 105.000 3.000 -LOS H272 C27 H271 107.900 3.000 -LOS H272 C27 N26 109.470 3.000 -LOS H271 C27 N26 109.470 3.000 -LOS C31 N26 OS 120.000 3.000 -LOS C31 N26 C27 112.000 3.000 -LOS OS N26 C27 120.000 3.000 -LOS OS N13 C12 120.000 3.000 -LOS OS N13 C8 120.000 3.000 -LOS C12 N13 C8 112.000 3.000 -LOS N13 C12 H121 109.470 3.000 -LOS N13 C12 H122 109.470 3.000 -LOS N13 C12 C11 105.000 3.000 -LOS H121 C12 H122 107.900 3.000 -LOS H121 C12 C11 109.470 3.000 -LOS H122 C12 C11 109.470 3.000 -LOS C12 C11 H111 109.470 3.000 -LOS C12 C11 H112 109.470 3.000 -LOS C12 C11 C10 111.000 3.000 -LOS H111 C11 H112 107.900 3.000 -LOS H111 C11 C10 109.470 3.000 -LOS H112 C11 C10 109.470 3.000 -LOS C11 C10 H101 109.470 3.000 -LOS C11 C10 H102 109.470 3.000 -LOS C11 C10 C9 111.000 3.000 -LOS H101 C10 H102 107.900 3.000 -LOS H101 C10 C9 109.470 3.000 -LOS H102 C10 C9 109.470 3.000 -LOS C10 C9 H92 109.470 3.000 -LOS C10 C9 H91 109.470 3.000 -LOS C10 C9 C8 111.000 3.000 -LOS H92 C9 H91 107.900 3.000 -LOS H92 C9 C8 109.470 3.000 -LOS H91 C9 C8 109.470 3.000 -LOS N13 C8 H88 109.470 3.000 -LOS N13 C8 C7 105.000 3.000 -LOS N13 C8 C9 105.000 3.000 -LOS H88 C8 C7 108.340 3.000 -LOS H88 C8 C9 108.340 3.000 -LOS C7 C8 C9 111.000 3.000 -LOS C8 C7 H77 108.340 3.000 -LOS C8 C7 N2 105.000 3.000 -LOS C8 C7 C6 109.470 3.000 -LOS H77 C7 N2 109.470 3.000 -LOS H77 C7 C6 108.810 3.000 -LOS N2 C7 C6 111.600 3.000 -LOS C7 N2 OS 120.000 3.000 -LOS C7 N2 C3 112.000 3.000 -LOS OS N2 C3 120.000 3.000 -LOS C7 C6 H61 120.000 3.000 -LOS C7 C6 C5 120.000 3.000 -LOS H61 C6 C5 120.000 3.000 -LOS C6 C5 H51 120.000 3.000 -LOS C6 C5 C4 120.000 3.000 -LOS H51 C5 C4 120.000 3.000 -LOS C5 C4 H41 109.470 3.000 -LOS C5 C4 H42 109.470 3.000 -LOS C5 C4 C3 109.470 3.000 -LOS H41 C4 H42 107.900 3.000 -LOS H41 C4 C3 109.470 3.000 -LOS H42 C4 C3 109.470 3.000 -LOS C4 C3 H32 109.470 3.000 -LOS C4 C3 H31 109.470 3.000 -LOS C4 C3 N2 105.000 3.000 -LOS H32 C3 H31 107.900 3.000 -LOS H32 C3 N2 109.470 3.000 -LOS H31 C3 N2 109.470 3.000 +LOS C3 N2 C7 117.421 1.50 +LOS N2 C3 C4 123.665 1.50 +LOS N2 C3 H3 117.868 1.86 +LOS C4 C3 H3 118.470 1.50 +LOS C3 C4 C5 118.494 1.50 +LOS C3 C4 H4 120.683 1.50 +LOS C5 C4 H4 120.818 1.50 +LOS C4 C5 C6 119.277 1.50 +LOS C4 C5 H5 120.455 1.50 +LOS C6 C5 H5 120.268 1.50 +LOS C5 C6 C7 119.060 1.50 +LOS C5 C6 H6 120.573 1.50 +LOS C7 C6 H6 120.367 1.50 +LOS N2 C7 C6 122.085 1.50 +LOS N2 C7 C8 116.581 1.50 +LOS C6 C7 C8 121.334 1.50 +LOS C7 C8 C9 121.334 1.50 +LOS C7 C8 N13 116.581 1.50 +LOS C9 C8 N13 122.085 1.50 +LOS C8 C9 C10 119.060 1.50 +LOS C8 C9 H9 120.367 1.50 +LOS C10 C9 H9 120.573 1.50 +LOS ND1 CG CD2 110.142 3.00 +LOS ND1 CG HG 124.507 2.79 +LOS CD2 CG HG 125.351 1.50 +LOS C9 C10 C11 119.277 1.50 +LOS C9 C10 H10 120.268 1.50 +LOS C11 C10 H10 120.455 1.50 +LOS C10 C11 C12 118.494 1.50 +LOS C10 C11 H11 120.818 1.50 +LOS C12 C11 H11 120.683 1.50 +LOS C11 C12 N13 123.665 1.50 +LOS C11 C12 H12 118.470 1.50 +LOS N13 C12 H12 117.868 1.86 +LOS C12 N13 C8 117.421 1.50 +LOS C27 N26 C31 117.421 1.50 +LOS N26 C27 C28 123.665 1.50 +LOS N26 C27 H27 117.868 1.86 +LOS C28 C27 H27 118.470 1.50 +LOS C27 C28 C29 118.494 1.50 +LOS C27 C28 H28 120.683 1.50 +LOS C29 C28 H28 120.818 1.50 +LOS C28 C29 C30 119.277 1.50 +LOS C28 C29 H29 120.455 1.50 +LOS C30 C29 H29 120.268 1.50 +LOS C29 C30 C31 119.060 1.50 +LOS C29 C30 H30 120.573 1.50 +LOS C31 C30 H30 120.367 1.50 +LOS N26 C31 C30 122.085 1.50 +LOS N26 C31 C32 116.581 1.50 +LOS C30 C31 C32 121.334 1.50 +LOS C31 C32 C33 121.334 1.50 +LOS C31 C32 N37 116.581 1.50 +LOS C33 C32 N37 122.085 1.50 +LOS C32 C33 C34 119.060 1.50 +LOS C32 C33 H33 120.367 1.50 +LOS C34 C33 H33 120.573 1.50 +LOS C33 C34 C35 119.277 1.50 +LOS C33 C34 H34 120.268 1.50 +LOS C35 C34 H34 120.455 1.50 +LOS C34 C35 C36 118.494 1.50 +LOS C34 C35 H35 120.818 1.50 +LOS C36 C35 H35 120.683 1.50 +LOS C35 C36 N37 123.665 1.50 +LOS C35 C36 H36 118.470 1.50 +LOS N37 C36 H36 117.868 1.86 +LOS C36 N37 C32 117.421 1.50 +LOS CG ND1 CE1 104.411 3.00 +LOS CG CD2 NE2 110.142 3.00 +LOS CG CD2 HD2 125.351 1.50 +LOS NE2 CD2 HD2 124.507 2.79 +LOS ND1 CE1 NE2 110.895 1.58 +LOS ND1 CE1 HE1 124.553 1.50 +LOS NE2 CE1 HE1 124.553 1.50 +LOS CD2 NE2 CE1 104.411 3.00 +LOS N2 OS ND1 90.233 8.355 +LOS N2 OS N13 90.233 8.355 +LOS N2 OS N26 90.233 8.355 +LOS N2 OS N37 174.373 9.369 +LOS ND1 OS N13 174.373 9.369 +LOS ND1 OS N26 90.233 8.355 +LOS ND1 OS N37 90.233 8.355 +LOS N13 OS N26 90.233 8.355 +LOS N13 OS N37 90.233 8.355 +LOS N26 OS N37 90.233 8.355 loop_ _chem_comp_tor.comp_id @@ -441,98 +378,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LOS var_1 HE21 NE2 CD2 CG -120.000 20.000 3 -LOS var_2 HE21 NE2 CE1 ND1 120.000 20.000 3 -LOS var_3 NE2 CE1 ND1 OS 180.000 20.000 1 -LOS var_4 CE1 ND1 CG CD2 0.000 20.000 1 -LOS var_5 ND1 CG CD2 NE2 0.000 20.000 3 -LOS var_6 CE1 ND1 OS N13 0.000 20.000 1 -LOS var_7 C7 N2 OS N13 0.000 20.000 1 -LOS var_8 C31 N26 OS N37 0.000 20.000 1 -LOS var_9 C32 N37 OS N26 0.000 20.000 1 -LOS var_10 OS N37 C36 C35 180.000 20.000 1 -LOS var_11 N37 C36 C35 C34 0.000 20.000 3 -LOS var_12 C36 C35 C34 C33 0.000 20.000 3 -LOS var_13 C35 C34 C33 C32 0.000 20.000 3 -LOS var_14 OS N37 C32 C31 0.000 20.000 3 -LOS var_15 N37 C32 C33 C34 0.000 20.000 3 -LOS var_16 N37 C32 C31 N26 0.000 20.000 3 -LOS var_17 C32 C31 C30 C29 180.000 20.000 3 -LOS var_18 C31 C30 C29 C28 0.000 20.000 3 -LOS var_19 C30 C29 C28 C27 0.000 20.000 3 -LOS var_20 C29 C28 C27 N26 0.000 20.000 3 -LOS var_21 C32 C31 N26 OS 0.000 20.000 3 -LOS var_22 C31 N26 C27 C28 0.000 20.000 1 -LOS var_23 C8 N13 OS N2 0.000 20.000 1 -LOS var_24 OS N13 C12 C11 180.000 20.000 1 -LOS var_25 N13 C12 C11 C10 0.000 20.000 3 -LOS var_26 C12 C11 C10 C9 0.000 20.000 3 -LOS var_27 C11 C10 C9 C8 0.000 20.000 3 -LOS var_28 OS N13 C8 C7 0.000 20.000 3 -LOS var_29 N13 C8 C9 C10 0.000 20.000 3 -LOS var_30 N13 C8 C7 C6 180.000 20.000 3 -LOS var_31 C8 C7 N2 OS 0.000 20.000 3 -LOS var_32 C7 N2 C3 C4 0.000 20.000 1 -LOS var_33 C8 C7 C6 C5 180.000 20.000 1 -LOS var_34 C7 C6 C5 C4 0.000 20.000 1 -LOS var_35 C6 C5 C4 C3 0.000 20.000 1 -LOS var_36 C5 C4 C3 N2 0.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -LOS chir_01 C7 N2 C6 C8 positiv . . . . . -LOS chir_02 C8 C7 C9 N13 negativ . . . . . -LOS chir_03 C31 N26 C30 C32 negativ . . . . . -LOS chir_04 C32 C31 C33 N37 positiv . . . . . -LOS chir_05 OS ND1 N26 N13 cross4 N37 . N2 . . +LOS const_55 C4 C3 N2 C7 0.000 0.0 1 +LOS const_81 C6 C7 N2 C3 0.000 0.0 1 +LOS const_13 C10 C11 C12 N13 0.000 0.0 1 +LOS const_16 H11 C11 C12 H12 0.000 0.0 1 +LOS const_17 C11 C12 N13 C8 0.000 0.0 1 +LOS const_19 C28 C27 N26 C31 0.000 0.0 1 +LOS const_89 C30 C31 N26 C27 0.000 0.0 1 +LOS const_21 N26 C27 C28 C29 0.000 0.0 1 +LOS const_24 H27 C27 C28 H28 0.000 0.0 1 +LOS const_25 C27 C28 C29 C30 0.000 0.0 1 +LOS const_28 H28 C28 C29 H29 0.000 0.0 1 +LOS const_29 C28 C29 C30 C31 0.000 0.0 1 +LOS const_32 H29 C29 C30 H30 0.000 0.0 1 +LOS const_33 C29 C30 C31 N26 0.000 0.0 1 +LOS const_36 H30 C30 C31 C32 0.000 0.0 1 +LOS sp2_sp2_91 C30 C31 C32 C33 180.000 5.0 2 +LOS sp2_sp2_94 N26 C31 C32 N37 180.000 5.0 2 +LOS const_37 N37 C32 C33 C34 0.000 0.0 1 +LOS const_40 C31 C32 C33 H33 0.000 0.0 1 +LOS const_95 C33 C32 N37 C36 0.000 0.0 1 +LOS const_57 N2 C3 C4 C5 0.000 0.0 1 +LOS const_60 H3 C3 C4 H4 0.000 0.0 1 +LOS const_41 C32 C33 C34 C35 0.000 0.0 1 +LOS const_44 H33 C33 C34 H34 0.000 0.0 1 +LOS const_45 C33 C34 C35 C36 0.000 0.0 1 +LOS const_48 H34 C34 C35 H35 0.000 0.0 1 +LOS const_49 C34 C35 C36 N37 0.000 0.0 1 +LOS const_52 H35 C35 C36 H36 0.000 0.0 1 +LOS const_53 C35 C36 N37 C32 0.000 0.0 1 +LOS const_75 NE2 CE1 ND1 CG 0.000 0.0 1 +LOS const_79 CG CD2 NE2 CE1 0.000 0.0 1 +LOS const_77 ND1 CE1 NE2 CD2 0.000 0.0 1 +LOS const_61 C3 C4 C5 C6 0.000 0.0 1 +LOS const_64 H4 C4 C5 H5 0.000 0.0 1 +LOS const_65 C4 C5 C6 C7 0.000 0.0 1 +LOS const_68 H5 C5 C6 H6 0.000 0.0 1 +LOS const_69 C5 C6 C7 N2 0.000 0.0 1 +LOS const_72 H6 C6 C7 C8 0.000 0.0 1 +LOS sp2_sp2_83 C6 C7 C8 C9 180.000 5.0 2 +LOS sp2_sp2_86 N2 C7 C8 N13 180.000 5.0 2 +LOS const_87 C9 C8 N13 C12 0.000 0.0 1 +LOS const_sp2_sp2_1 N13 C8 C9 C10 0.000 0.0 1 +LOS const_sp2_sp2_4 C7 C8 C9 H9 0.000 0.0 1 +LOS const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +LOS const_sp2_sp2_8 H10 C10 C9 H9 0.000 0.0 1 +LOS const_73 CD2 CG ND1 CE1 0.000 0.0 1 +LOS const_97 NE2 CD2 CG ND1 0.000 0.0 1 +LOS const_100 HD2 CD2 CG HG 0.000 0.0 1 +LOS const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 +LOS const_12 H10 C10 C11 H11 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LOS plan-1 N2 0.020 -LOS plan-1 OS 0.020 -LOS plan-1 C3 0.020 -LOS plan-1 C7 0.020 -LOS plan-2 C5 0.020 -LOS plan-2 C4 0.020 -LOS plan-2 C6 0.020 -LOS plan-2 H51 0.020 -LOS plan-2 H61 0.020 -LOS plan-3 C6 0.020 -LOS plan-3 C5 0.020 -LOS plan-3 C7 0.020 -LOS plan-3 H61 0.020 -LOS plan-3 H51 0.020 -LOS plan-4 N13 0.020 -LOS plan-4 OS 0.020 -LOS plan-4 C8 0.020 -LOS plan-4 C12 0.020 -LOS plan-5 N26 0.020 -LOS plan-5 OS 0.020 -LOS plan-5 C27 0.020 -LOS plan-5 C31 0.020 -LOS plan-6 N37 0.020 -LOS plan-6 OS 0.020 -LOS plan-6 C32 0.020 -LOS plan-6 C36 0.020 -LOS plan-7 ND1 0.020 -LOS plan-7 OS 0.020 -LOS plan-7 CG 0.020 -LOS plan-7 CE1 0.020 -LOS plan-8 NE2 0.020 -LOS plan-8 CD2 0.020 -LOS plan-8 CE1 0.020 -LOS plan-8 HE21 0.020 +LOS plan-1 C3 0.020 +LOS plan-1 C4 0.020 +LOS plan-1 C5 0.020 +LOS plan-1 C6 0.020 +LOS plan-1 C7 0.020 +LOS plan-1 C8 0.020 +LOS plan-1 H3 0.020 +LOS plan-1 H4 0.020 +LOS plan-1 H5 0.020 +LOS plan-1 H6 0.020 +LOS plan-1 N2 0.020 +LOS plan-2 C10 0.020 +LOS plan-2 C11 0.020 +LOS plan-2 C12 0.020 +LOS plan-2 C7 0.020 +LOS plan-2 C8 0.020 +LOS plan-2 C9 0.020 +LOS plan-2 H10 0.020 +LOS plan-2 H11 0.020 +LOS plan-2 H12 0.020 +LOS plan-2 H9 0.020 +LOS plan-2 N13 0.020 +LOS plan-3 C27 0.020 +LOS plan-3 C28 0.020 +LOS plan-3 C29 0.020 +LOS plan-3 C30 0.020 +LOS plan-3 C31 0.020 +LOS plan-3 C32 0.020 +LOS plan-3 H27 0.020 +LOS plan-3 H28 0.020 +LOS plan-3 H29 0.020 +LOS plan-3 H30 0.020 +LOS plan-3 N26 0.020 +LOS plan-4 C31 0.020 +LOS plan-4 C32 0.020 +LOS plan-4 C33 0.020 +LOS plan-4 C34 0.020 +LOS plan-4 C35 0.020 +LOS plan-4 C36 0.020 +LOS plan-4 H33 0.020 +LOS plan-4 H34 0.020 +LOS plan-4 H35 0.020 +LOS plan-4 H36 0.020 +LOS plan-4 N37 0.020 +LOS plan-5 CD2 0.020 +LOS plan-5 CE1 0.020 +LOS plan-5 CG 0.020 +LOS plan-5 HD2 0.020 +LOS plan-5 HE1 0.020 +LOS plan-5 HG 0.020 +LOS plan-5 ND1 0.020 +LOS plan-5 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LOS ring-1 N2 YES +LOS ring-1 C3 YES +LOS ring-1 C4 YES +LOS ring-1 C5 YES +LOS ring-1 C6 YES +LOS ring-1 C7 YES +LOS ring-2 C8 YES +LOS ring-2 C9 YES +LOS ring-2 C10 YES +LOS ring-2 C11 YES +LOS ring-2 C12 YES +LOS ring-2 N13 YES +LOS ring-3 N26 YES +LOS ring-3 C27 YES +LOS ring-3 C28 YES +LOS ring-3 C29 YES +LOS ring-3 C30 YES +LOS ring-3 C31 YES +LOS ring-4 C32 YES +LOS ring-4 C33 YES +LOS ring-4 C34 YES +LOS ring-4 C35 YES +LOS ring-4 C36 YES +LOS ring-4 N37 YES +LOS ring-5 CG YES +LOS ring-5 ND1 YES +LOS ring-5 CD2 YES +LOS ring-5 CE1 YES +LOS ring-5 NE2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LOS acedrg 290 "dictionary generator" +LOS acedrg_database 12 "data source" +LOS rdkit 2019.09.1 "Chemoinformatics tool" +LOS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LOS servalcat 0.4.62 'optimization tool' diff --git a/l/LPJ.cif b/l/LPJ.cif new file mode 100644 index 0000000000..b619595239 --- /dev/null +++ b/l/LPJ.cif @@ -0,0 +1,303 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LPJ LPJ lpj NON-POLYMER 1 1 '.' + +data_comp_LPJ +_chem_comp.id LPJ +_chem_comp.name "FE(6)-S(7) CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe6 S7" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2019-03-08 +_chem_comp.pdbx_modified_date 2019-06-14 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 559.525 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code LPJ +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 6O7S +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +LPJ FE2 FE1 FE FE 0 0 N N N N N N 42.754 6.693 -8.655 FE2 LPJ 1 +LPJ FE3 FE2 FE FE 0 0 N N N N N N 41.398 9.059 -8.235 FE3 LPJ 2 +LPJ FE4 FE3 FE FE 0 0 N N N N N N 40.852 6.800 -6.843 FE4 LPJ 3 +LPJ S1 S1 S S 0 1 N N N N N N 42.789 5.518 -6.592 S1 LPJ 4 +LPJ S2A S2 S S 0 1 N N N N N N 43.631 8.760 -8.607 S2A LPJ 5 +LPJ S4A S3 S S 0 1 N N N N N N 40.535 7.102 -9.084 S4A LPJ 6 +LPJ S3A S4 S S 0 1 N N N N N N 41.313 8.852 -6.002 S3A LPJ 7 +LPJ FE6 FE4 FE FE 0 0 N N N N N N 43.329 3.419 -5.116 FE6 LPJ 8 +LPJ FE7 FE5 FE FE 0 0 N N N N N N 43.131 4.529 -2.553 FE7 LPJ 9 +LPJ FE8 FE6 FE FE 0 0 N N N N N N 43.908 6.065 -4.671 FE8 LPJ 10 +LPJ S2B S5 S S 0 1 N N N N N N 41.537 3.277 -3.661 S2B LPJ 11 +LPJ S3B S6 S S 0 1 N N N N N N 45.040 4.247 -3.816 S3B LPJ 12 +LPJ S4B S7 S S 0 1 N N N N N N 42.643 6.737 -2.847 S4B LPJ 13 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +LPJ FE2 S1 SING N N 1 2.28 0.04 2.28 0.04 +LPJ FE2 S2A SING N N 2 2.28 0.04 2.28 0.04 +LPJ FE2 S4A SING N N 3 2.27 0.04 2.27 0.04 +LPJ FE3 S2A SING N N 4 2.28 0.04 2.28 0.04 +LPJ FE3 S4A SING N N 5 2.28 0.04 2.28 0.04 +LPJ FE3 S3A SING N N 6 2.27 0.04 2.27 0.04 +LPJ FE4 S1 SING N N 7 2.28 0.04 2.28 0.04 +LPJ FE4 S4A SING N N 8 2.27 0.04 2.27 0.04 +LPJ FE4 S3A SING N N 9 2.28 0.04 2.28 0.04 +LPJ S1 FE8 SING N N 10 2.28 0.04 2.28 0.04 +LPJ FE6 S2B SING N N 11 2.33 0.1 2.33 0.1 +LPJ FE6 S3B SING N N 12 2.33 0.1 2.33 0.1 +LPJ FE7 S2B SING N N 13 2.27 0.04 2.27 0.04 +LPJ FE7 S3B SING N N 14 2.28 0.04 2.28 0.04 +LPJ FE7 S4B SING N N 15 2.28 0.04 2.28 0.04 +LPJ FE8 S3B SING N N 16 2.27 0.04 2.27 0.04 +LPJ FE8 S4B SING N N 17 2.28 0.04 2.28 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +LPJ InChI InChI 1.03 InChI=1S/6Fe.7S +LPJ InChIKey InChI 1.03 KLKIXVGTRIXICL-UHFFFAOYSA-N +LPJ SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe](S[Fe]1)S[Fe]2S[Fe]S[Fe]S2 +LPJ SMILES CACTVS 3.385 S1[Fe]S[Fe](S[Fe]1)S[Fe]2S[Fe]S[Fe]S2 +LPJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]1S[Fe]2[S]3[Fe]4S[Fe]5[S]4[Fe]3S5 +LPJ SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]1S[Fe]2[S]3[Fe]4S[Fe]5[S]4[Fe]3S5 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +LPJ 'Create component' 2019-03-08 RCSB +LPJ 'Initial release' 2019-06-19 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +LPJ FE2 Fe 0.267 -1.546 1 +LPJ FE3 Fe 1.768 -3.045 2 +LPJ FE4 Fe 3.267 -1.544 3 +LPJ S1 S 0.266 -0.046 4 +LPJ S2A S 0.268 -3.046 5 +LPJ S4A S 1.767 -1.545 6 +LPJ S3A S 3.268 -3.044 7 +LPJ FE6 Fe -3.444 1.916 8 +LPJ FE7 Fe -1.640 3.033 9 +LPJ FE8 Fe -0.524 1.229 10 +LPJ S2B S -3.101 3.376 11 +LPJ S3B S -1.984 1.573 12 +LPJ S4B S -0.180 2.690 13 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +LPJ FE2 S1 SINGLE NONE 1 +LPJ FE2 S2A SINGLE NONE 2 +LPJ S4A FE2 SINGLE BEGINWEDGE 3 +LPJ FE3 S2A SINGLE NONE 4 +LPJ FE3 S4A SINGLE NONE 5 +LPJ FE3 S3A SINGLE NONE 6 +LPJ FE4 S1 SINGLE NONE 7 +LPJ FE4 S4A SINGLE NONE 8 +LPJ FE4 S3A SINGLE NONE 9 +LPJ S1 FE8 SINGLE BEGINWEDGE 10 +LPJ FE6 S2B SINGLE NONE 11 +LPJ FE6 S3B SINGLE NONE 12 +LPJ FE7 S2B SINGLE NONE 13 +LPJ FE7 S3B SINGLE NONE 14 +LPJ FE7 S4B SINGLE NONE 15 +LPJ FE8 S3B SINGLE NONE 16 +LPJ FE8 S4B SINGLE NONE 17 + +_pdbe_chem_comp_substructure.comp_id LPJ +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe]1S[Fe]2[S@]1[Fe]2S[Fe]3S[Fe]1[S@@]32' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/6Fe.7S +_pdbe_chem_comp_substructure.substructure_inchikeys KLKIXVGTRIXICL-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +LPJ FE2 S1 1 +LPJ FE3 S1 1 +LPJ FE4 S1 1 +LPJ S1 S1 1 +LPJ S2A S1 1 +LPJ S4A S1 1 +LPJ S3A S1 1 +LPJ FE6 S1 1 +LPJ FE7 S1 1 +LPJ FE8 S1 1 +LPJ S2B S1 1 +LPJ S3B S1 1 +LPJ S4B S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id LPJ +_pdbe_chem_comp_rdkit_properties.exactmw 559.414 +_pdbe_chem_comp_rdkit_properties.amw 559.539 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 1 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 13 +_pdbe_chem_comp_rdkit_properties.NumAtoms 13 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 13 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 5 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 5 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 5 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 5 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 5 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 5 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 114.659 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.522 +_pdbe_chem_comp_rdkit_properties.CrippenMR 53.137 +_pdbe_chem_comp_rdkit_properties.chi0v 17.320 +_pdbe_chem_comp_rdkit_properties.chi1v 30.351 +_pdbe_chem_comp_rdkit_properties.chi2v 156.187 +_pdbe_chem_comp_rdkit_properties.chi3v 156.187 +_pdbe_chem_comp_rdkit_properties.chi4v 277.287 +_pdbe_chem_comp_rdkit_properties.chi0n 4.979 +_pdbe_chem_comp_rdkit_properties.chi1n 2.454 +_pdbe_chem_comp_rdkit_properties.chi2n 1.021 +_pdbe_chem_comp_rdkit_properties.chi3n 1.021 +_pdbe_chem_comp_rdkit_properties.chi4n 0.602 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 5.567 +_pdbe_chem_comp_rdkit_properties.kappa1 11.251 +_pdbe_chem_comp_rdkit_properties.kappa2 4.035 +_pdbe_chem_comp_rdkit_properties.kappa3 1.430 +_pdbe_chem_comp_rdkit_properties.Phi 3.492 + +_pdbe_chem_comp_external_mappings.comp_id LPJ +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id LPJ + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +LPJ FE2 1.694 -0.051 1.108 ETKDGv3 1 +LPJ FE3 3.848 -0.369 -0.509 ETKDGv3 2 +LPJ FE4 1.333 -0.348 -1.535 ETKDGv3 3 +LPJ S1 1.533 -1.470 -0.003 ETKDGv3 4 +LPJ S2A 1.853 -0.621 -0.167 ETKDGv3 5 +LPJ S4A 1.761 1.457 -0.564 ETKDGv3 6 +LPJ S3A 1.911 -0.342 -0.187 ETKDGv3 7 +LPJ FE6 -4.152 0.105 -0.243 ETKDGv3 8 +LPJ FE7 -2.588 -0.328 1.897 ETKDGv3 9 +LPJ FE8 -1.115 0.901 0.034 ETKDGv3 10 +LPJ S2B -1.945 0.457 0.680 ETKDGv3 11 +LPJ S3B -2.052 0.346 0.149 ETKDGv3 12 +LPJ S4B -2.081 0.262 -0.247 ETKDGv3 13 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LPJ S2A FE2 S4A 109.495 7.609 +LPJ S2A FE2 S1 109.495 7.609 +LPJ S4A FE2 S1 109.495 7.609 +LPJ S2A FE3 S3A 109.495 7.609 +LPJ S2A FE3 S4A 109.495 7.609 +LPJ S3A FE3 S4A 109.495 7.609 +LPJ S3A FE4 S4A 109.495 7.609 +LPJ S3A FE4 S1 109.495 7.609 +LPJ S4A FE4 S1 109.495 7.609 +LPJ S2B FE6 S3B 120.001 5.0 +LPJ S4B FE7 S2B 109.495 7.609 +LPJ S4B FE7 S3B 109.495 7.609 +LPJ S2B FE7 S3B 109.495 7.609 +LPJ S1 FE8 S3B 109.495 7.609 +LPJ S1 FE8 S4B 109.495 7.609 +LPJ S3B FE8 S4B 109.495 7.609 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LPJ servalcat 0.4.62 'optimization tool' diff --git a/l/LPT_LPT.cif b/l/LPT_LPT.cif index 078055af85..a8d7855799 100644 --- a/l/LPT_LPT.cif +++ b/l/LPT_LPT.cif @@ -7,43 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LPT LPT 'CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINU' NON-POLYMER 25 9 . +LPT LPT "CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX" NON-POLYMER 24 8 . data_comp_LPT + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LPT N1 N NT3 0.000 0.000 0.000 0.000 -LPT HN11 H H 0.000 0.673 0.767 -0.016 -LPT HN12 H H 0.000 -0.774 0.066 -0.662 -LPT HN13 H H 0.000 -0.264 0.089 0.961 -LPT PT PT PT 2.000 0.707 -1.814 -0.514 -LPT N2 N NT2 0.000 2.258 -1.946 0.813 -LPT HN21 H H 0.000 2.452 -0.963 1.066 -LPT HN22 H H 0.000 3.039 -2.314 0.245 -LPT C3 C CH1 0.000 2.118 -2.747 2.030 -LPT H3 H H 0.000 2.059 -2.079 2.901 -LPT C8 C CH2 0.000 3.339 -3.668 2.176 -LPT H82 H H 0.000 4.259 -3.081 2.218 -LPT H81 H H 0.000 3.393 -4.368 1.340 -LPT C4 C CH2 0.000 0.871 -3.601 1.969 -LPT H41 H H 0.000 0.969 -4.321 1.154 -LPT H42 H H 0.000 0.006 -2.959 1.784 -LPT C5 C CH2 0.000 0.683 -4.338 3.275 -LPT H51 H H 0.000 -0.223 -4.945 3.213 -LPT H52 H H 0.000 0.577 -3.610 4.082 -LPT C6 C CH2 0.000 1.877 -5.234 3.551 -LPT H61 H H 0.000 1.898 -6.032 2.806 -LPT H62 H H 0.000 1.766 -5.671 4.546 -LPT C7 C CH2 0.000 3.167 -4.445 3.486 -LPT H72 H H 0.000 3.990 -5.154 3.600 -LPT H71 H H 0.000 3.168 -3.749 4.327 +LPT PT PT PT PT 0.00 23.309 28.583 30.107 +LPT C8 C8 C CH2 0 23.874 27.913 34.338 +LPT C7 C7 C CH2 0 22.947 27.336 35.417 +LPT C6 C6 C CH2 0 22.482 25.916 35.080 +LPT C5 C5 C CH2 0 21.906 25.799 33.661 +LPT C4 C4 C CH2 0 22.841 26.398 32.602 +LPT C3 C3 C CH1 0 23.266 27.827 32.938 +LPT N2 N2 N N32 0 24.201 28.371 31.912 +LPT N1 N1 N N33 0 22.216 30.158 30.752 +LPT H81 H81 H H 0 24.729 27.425 34.350 +LPT H82 H82 H H 0 24.063 28.855 34.547 +LPT H71 H71 H H 0 22.162 27.918 35.516 +LPT H72 H72 H H 0 23.423 27.323 36.276 +LPT H61 H61 H H 0 21.797 25.642 35.727 +LPT H62 H62 H H 0 23.242 25.300 35.169 +LPT H51 H51 H H 0 21.038 26.259 33.626 +LPT H52 H52 H H 0 21.751 24.851 33.454 +LPT H41 H41 H H 0 22.382 26.395 31.732 +LPT H42 H42 H H 0 23.643 25.833 32.520 +LPT H3 H3 H H 0 22.451 28.405 32.919 +LPT HN21 HN21 H H 0 24.455 29.197 32.116 +LPT HN22 HN22 H H 0 24.934 27.875 31.822 +LPT HN11 HN11 H H 0 21.377 29.904 30.950 +LPT HN12 HN12 H H 0 22.170 30.794 30.119 +LPT HN13 HN13 H H 0 22.574 30.526 31.488 loop_ _chem_comp_tree.comp_id @@ -51,67 +53,97 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -LPT N1 n/a PT START -LPT HN11 N1 . . -LPT HN12 N1 . . -LPT HN13 N1 . . -LPT PT N1 N2 . -LPT N2 PT C3 . -LPT HN21 N2 . . -LPT HN22 N2 . . -LPT C3 N2 C4 . -LPT H3 C3 . . -LPT C8 C3 H81 . -LPT H82 C8 . . -LPT H81 C8 . . -LPT C4 C3 C5 . -LPT H41 C4 . . -LPT H42 C4 . . -LPT C5 C4 C6 . -LPT H51 C5 . . -LPT H52 C5 . . -LPT C6 C5 C7 . -LPT H61 C6 . . -LPT H62 C6 . . -LPT C7 C6 H71 . -LPT H72 C7 . . -LPT H71 C7 . END -LPT C8 C7 . ADD +LPT N1 n/a PT START +LPT HN11 N1 . . +LPT HN12 N1 . . +LPT HN13 N1 . . +LPT PT N1 N2 . +LPT N2 PT C3 . +LPT HN21 N2 . . +LPT HN22 N2 . . +LPT C3 N2 C4 . +LPT H3 C3 . . +LPT C8 C3 H81 . +LPT H82 C8 . . +LPT H81 C8 . . +LPT C4 C3 C5 . +LPT H41 C4 . . +LPT H42 C4 . . +LPT C5 C4 C6 . +LPT H51 C5 . . +LPT H52 C5 . . +LPT C6 C5 C7 . +LPT H61 C6 . . +LPT H62 C6 . . +LPT C7 C6 H71 . +LPT H72 C7 . . +LPT H71 C7 . END +LPT C8 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LPT C8 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +LPT C7 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +LPT C6 C[6](C[6]C[6]HH)2(H)2{1|C<4>,4|H<1>} +LPT C5 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<3>,3|H<1>} +LPT C4 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,4|H<1>} +LPT C3 C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>} +LPT N2 N(C[6]C[6]2H)(H)2 +LPT N1 N(H)3 +LPT H81 H(C[6]C[6]2H) +LPT H82 H(C[6]C[6]2H) +LPT H71 H(C[6]C[6]2H) +LPT H72 H(C[6]C[6]2H) +LPT H61 H(C[6]C[6]2H) +LPT H62 H(C[6]C[6]2H) +LPT H51 H(C[6]C[6]2H) +LPT H52 H(C[6]C[6]2H) +LPT H41 H(C[6]C[6]2H) +LPT H42 H(C[6]C[6]2H) +LPT H3 H(C[6]C[6]2N) +LPT HN21 H(NC[6]H) +LPT HN22 H(NC[6]H) +LPT HN11 H(NHH) +LPT HN12 H(NHH) +LPT HN13 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LPT C8 C7 single 1.524 0.020 1.524 0.020 -LPT C8 C3 single 1.524 0.020 1.524 0.020 -LPT H81 C8 single 1.089 0.010 0.989 0.005 -LPT H82 C8 single 1.089 0.010 0.989 0.005 -LPT C7 C6 single 1.524 0.020 1.524 0.020 -LPT H71 C7 single 1.089 0.010 0.989 0.005 -LPT H72 C7 single 1.089 0.010 0.989 0.005 -LPT C6 C5 single 1.524 0.020 1.524 0.020 -LPT H61 C6 single 1.089 0.010 0.989 0.005 -LPT H62 C6 single 1.089 0.010 0.989 0.005 -LPT C5 C4 single 1.524 0.020 1.524 0.020 -LPT H51 C5 single 1.089 0.010 0.989 0.005 -LPT H52 C5 single 1.089 0.010 0.989 0.005 -LPT C4 C3 single 1.524 0.020 1.524 0.020 -LPT H41 C4 single 1.089 0.010 0.989 0.005 -LPT H42 C4 single 1.089 0.010 0.989 0.005 -LPT C3 N2 single 1.475 0.020 1.475 0.020 -LPT H3 C3 single 1.089 0.010 0.989 0.005 -LPT N2 PT single 2.035 0.020 2.035 0.020 -LPT HN21 N2 single 1.036 0.016 0.914 0.007 -LPT HN22 N2 single 1.036 0.016 0.914 0.007 -LPT PT N1 single 2.035 0.020 2.035 0.020 -LPT HN11 N1 single 1.036 0.016 0.914 0.007 -LPT HN12 N1 single 1.036 0.016 0.914 0.007 -LPT HN13 N1 single 1.036 0.016 0.914 0.007 +LPT N2 PT SING n 2.02 0.03 2.02 0.03 +LPT N1 PT SING n 2.02 0.03 2.02 0.03 +LPT C8 C7 SINGLE n 1.527 0.0109 1.527 0.0109 +LPT C8 C3 SINGLE n 1.519 0.0100 1.519 0.0100 +LPT C7 C6 SINGLE n 1.514 0.0182 1.514 0.0182 +LPT C6 C5 SINGLE n 1.515 0.0198 1.515 0.0198 +LPT C5 C4 SINGLE n 1.527 0.0109 1.527 0.0109 +LPT C4 C3 SINGLE n 1.519 0.0100 1.519 0.0100 +LPT C3 N2 SINGLE n 1.484 0.0124 1.484 0.0124 +LPT C8 H81 SINGLE n 1.092 0.0100 0.984 0.0109 +LPT C8 H82 SINGLE n 1.092 0.0100 0.984 0.0109 +LPT C7 H71 SINGLE n 1.092 0.0100 0.982 0.0133 +LPT C7 H72 SINGLE n 1.092 0.0100 0.982 0.0133 +LPT C6 H61 SINGLE n 1.092 0.0100 0.982 0.0143 +LPT C6 H62 SINGLE n 1.092 0.0100 0.982 0.0143 +LPT C5 H51 SINGLE n 1.092 0.0100 0.982 0.0133 +LPT C5 H52 SINGLE n 1.092 0.0100 0.982 0.0133 +LPT C4 H41 SINGLE n 1.092 0.0100 0.984 0.0109 +LPT C4 H42 SINGLE n 1.092 0.0100 0.984 0.0109 +LPT C3 H3 SINGLE n 1.092 0.0100 0.999 0.0100 +LPT N2 HN21 SINGLE n 1.018 0.0520 0.886 0.0200 +LPT N2 HN22 SINGLE n 1.018 0.0520 0.886 0.0200 +LPT N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +LPT N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +LPT N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -120,55 +152,55 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LPT HN11 N1 HN12 109.470 3.000 -LPT HN11 N1 HN13 109.470 3.000 -LPT HN12 N1 HN13 109.470 3.000 -LPT HN11 N1 PT 109.500 3.000 -LPT HN12 N1 PT 109.500 3.000 -LPT HN13 N1 PT 109.500 3.000 -LPT N1 PT N2 90.000 3.000 -LPT PT N2 HN21 109.500 3.000 -LPT PT N2 HN22 109.500 3.000 -LPT PT N2 C3 109.500 3.000 -LPT HN21 N2 HN22 109.500 3.000 -LPT HN21 N2 C3 109.500 3.000 -LPT HN22 N2 C3 109.500 3.000 -LPT N2 C3 H3 109.500 3.000 -LPT N2 C3 C8 109.500 3.000 -LPT N2 C3 C4 109.500 3.000 -LPT H3 C3 C8 108.340 3.000 -LPT H3 C3 C4 108.340 3.000 -LPT C8 C3 C4 109.470 3.000 -LPT C3 C8 H82 109.470 3.000 -LPT C3 C8 H81 109.470 3.000 -LPT C3 C8 C7 111.000 3.000 -LPT H82 C8 H81 107.900 3.000 -LPT H82 C8 C7 109.470 3.000 -LPT H81 C8 C7 109.470 3.000 -LPT C3 C4 H41 109.470 3.000 -LPT C3 C4 H42 109.470 3.000 -LPT C3 C4 C5 111.000 3.000 -LPT H41 C4 H42 107.900 3.000 -LPT H41 C4 C5 109.470 3.000 -LPT H42 C4 C5 109.470 3.000 -LPT C4 C5 H51 109.470 3.000 -LPT C4 C5 H52 109.470 3.000 -LPT C4 C5 C6 111.000 3.000 -LPT H51 C5 H52 107.900 3.000 -LPT H51 C5 C6 109.470 3.000 -LPT H52 C5 C6 109.470 3.000 -LPT C5 C6 H61 109.470 3.000 -LPT C5 C6 H62 109.470 3.000 -LPT C5 C6 C7 111.000 3.000 -LPT H61 C6 H62 107.900 3.000 -LPT H61 C6 C7 109.470 3.000 -LPT H62 C6 C7 109.470 3.000 -LPT C6 C7 H72 109.470 3.000 -LPT C6 C7 H71 109.470 3.000 -LPT C6 C7 C8 111.000 3.000 -LPT H72 C7 H71 107.900 3.000 -LPT H72 C7 C8 109.470 3.000 -LPT H71 C7 C8 109.470 3.000 +LPT PT N2 C3 109.47 5.0 +LPT PT N2 HN21 109.47 5.0 +LPT PT N2 HN22 109.47 5.0 +LPT PT N1 HN11 109.47 5.0 +LPT PT N1 HN12 109.47 5.0 +LPT PT N1 HN13 109.47 5.0 +LPT C7 C8 C3 110.633 1.80 +LPT C7 C8 H81 109.465 1.50 +LPT C7 C8 H82 109.465 1.50 +LPT C3 C8 H81 109.299 1.50 +LPT C3 C8 H82 109.299 1.50 +LPT H81 C8 H82 108.064 1.50 +LPT C8 C7 C6 111.327 1.50 +LPT C8 C7 H71 109.346 1.50 +LPT C8 C7 H72 109.346 1.50 +LPT C6 C7 H71 109.360 1.50 +LPT C6 C7 H72 109.360 1.50 +LPT H71 C7 H72 108.037 1.50 +LPT C7 C6 C5 111.147 2.99 +LPT C7 C6 H61 109.360 1.50 +LPT C7 C6 H62 109.360 1.50 +LPT C5 C6 H61 109.360 1.50 +LPT C5 C6 H62 109.360 1.50 +LPT H61 C6 H62 108.037 1.50 +LPT C6 C5 C4 111.327 1.50 +LPT C6 C5 H51 109.360 1.50 +LPT C6 C5 H52 109.360 1.50 +LPT C4 C5 H51 109.346 1.50 +LPT C4 C5 H52 109.346 1.50 +LPT H51 C5 H52 108.037 1.50 +LPT C5 C4 C3 110.633 1.80 +LPT C5 C4 H41 109.465 1.50 +LPT C5 C4 H42 109.465 1.50 +LPT C3 C4 H41 109.299 1.50 +LPT C3 C4 H42 109.299 1.50 +LPT H41 C4 H42 108.064 1.50 +LPT C8 C3 C4 110.746 1.50 +LPT C8 C3 N2 111.109 3.00 +LPT C8 C3 H3 108.625 1.50 +LPT C4 C3 N2 111.109 3.00 +LPT C4 C3 H3 108.625 1.50 +LPT N2 C3 H3 108.015 1.76 +LPT C3 N2 HN21 110.199 3.00 +LPT C3 N2 HN22 110.199 3.00 +LPT HN21 N2 HN22 108.175 3.00 +LPT HN11 N1 HN12 107.512 3.00 +LPT HN11 N1 HN13 107.512 3.00 +LPT HN12 N1 HN13 107.512 3.00 +LPT N2 PT N1 90.006 6.276 loop_ _chem_comp_tor.comp_id @@ -180,15 +212,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LPT var_1 HN11 N1 PT N2 0.000 20.000 1 -LPT var_2 HN21 N2 PT N1 0.000 20.000 1 -LPT var_3 PT N2 C3 C4 11.375 20.000 1 -LPT var_4 N2 C3 C8 C7 180.000 20.000 3 -LPT var_5 C3 C8 C7 C6 60.000 20.000 3 -LPT var_6 N2 C3 C4 C5 180.000 20.000 3 -LPT var_7 C3 C4 C5 C6 -60.000 20.000 3 -LPT var_8 C4 C5 C6 C7 60.000 20.000 3 -LPT var_9 C5 C6 C7 C8 -60.000 20.000 3 +LPT sp3_sp3_1 C6 C7 C8 C3 60.000 10.0 3 +LPT sp3_sp3_52 N2 C3 C8 C7 -60.000 10.0 3 +LPT sp3_sp3_10 C5 C6 C7 C8 -60.000 10.0 3 +LPT sp3_sp3_19 C4 C5 C6 C7 60.000 10.0 3 +LPT sp3_sp3_28 C3 C4 C5 C6 -60.000 10.0 3 +LPT sp3_sp3_40 N2 C3 C4 C5 -60.000 10.0 3 +LPT sp3_sp3_57 C8 C3 N2 HN21 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -198,5 +228,33 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LPT chir_01 C3 C8 C4 N2 positiv -LPT chir_02 PT N1 . N2 cross1 +LPT chir_1 C3 N2 C8 C4 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LPT ring-1 C8 NO +LPT ring-1 C7 NO +LPT ring-1 C6 NO +LPT ring-1 C5 NO +LPT ring-1 C4 NO +LPT ring-1 C3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LPT acedrg 290 "dictionary generator" +LPT acedrg_database 12 "data source" +LPT rdkit 2019.09.1 "Chemoinformatics tool" +LPT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LPT servalcat 0.4.62 'optimization tool' diff --git a/l/LRU.cif b/l/LRU.cif index c4f7eb0630..b89d8b1b63 100644 --- a/l/LRU.cif +++ b/l/LRU.cif @@ -7,89 +7,69 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LRU LRU '. ' NON-POLYMER 71 30 . +LRU LRU "LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)" NON-POLYMER 48 29 . data_comp_LRU + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LRU HE21 H H 0.000 0.217 0.931 0.427 -LRU NE2 N NH1 0.000 -0.656 0.458 0.616 -LRU CD2 C CH2 0.000 -0.969 -0.507 1.703 -LRU HD22 H H 0.000 -0.319 -0.381 2.571 -LRU HD21 H H 0.000 -0.926 -1.544 1.364 -LRU CE1 C CH2 0.000 -1.939 0.558 -0.126 -LRU HE11 H H 0.000 -2.075 -0.287 -0.805 -LRU HE12 H H 0.000 -2.003 1.491 -0.690 -LRU ND1 N NT 0.000 -2.993 0.534 0.911 -LRU CG C CH2 0.000 -2.421 -0.151 2.090 -LRU HG2 H H 0.000 -2.971 -1.065 2.324 -LRU HG1 H H 0.000 -2.416 0.503 2.965 -LRU RU RU RU 2.000 -4.538 -0.708 0.179 -LRU N37 N NT 0.000 -5.239 0.725 -1.219 -LRU C36 C CH2 0.000 -4.582 2.005 -1.063 -LRU H361 H H 0.000 -3.514 1.896 -1.263 -LRU H362 H H 0.000 -4.725 2.368 -0.043 -LRU C35 C CH2 0.000 -5.191 3.006 -2.053 -LRU H351 H H 0.000 -4.965 2.677 -3.069 -LRU H352 H H 0.000 -4.743 3.987 -1.882 -LRU C34 C CH2 0.000 -6.709 3.097 -1.869 -LRU H341 H H 0.000 -7.132 3.761 -2.626 -LRU H342 H H 0.000 -6.936 3.488 -0.875 -LRU C33 C CH2 0.000 -7.313 1.697 -2.020 -LRU H33B H H 0.000 -7.083 1.266 -2.996 -LRU H33A H H 0.000 -8.396 1.713 -1.877 -LRU C32 C CH1 0.000 -6.664 0.853 -0.921 -LRU H332 H H 0.000 -6.762 1.401 0.026 -LRU C31 C CH1 0.000 -7.242 -0.570 -0.706 -LRU H331 H H 0.000 -7.565 -0.641 0.342 -LRU C30 C CH2 0.000 -8.435 -0.951 -1.583 -LRU H301 H H 0.000 -8.132 -1.081 -2.624 -LRU H302 H H 0.000 -9.223 -0.198 -1.526 -LRU C29 C CH2 0.000 -8.957 -2.283 -1.030 -LRU H291 H H 0.000 -9.811 -2.624 -1.618 -LRU H292 H H 0.000 -9.258 -2.164 0.012 -LRU C28 C CH2 0.000 -7.828 -3.315 -1.122 -LRU H281 H H 0.000 -7.584 -3.479 -2.174 -LRU H282 H H 0.000 -8.168 -4.252 -0.677 -LRU C27 C CH2 0.000 -6.580 -2.817 -0.379 -LRU H272 H H 0.000 -5.778 -3.547 -0.503 -LRU H271 H H 0.000 -6.817 -2.716 0.683 -LRU N26 N NT 0.000 -6.157 -1.541 -0.902 -LRU N13 N NT 0.000 -4.128 -2.238 1.565 -LRU C12 C CH2 0.000 -4.329 -3.578 1.060 -LRU H121 H H 0.000 -3.707 -3.734 0.176 -LRU H122 H H 0.000 -5.379 -3.716 0.793 -LRU C11 C CH2 0.000 -3.936 -4.595 2.153 -LRU H111 H H 0.000 -2.877 -4.475 2.388 -LRU H112 H H 0.000 -4.112 -5.606 1.779 -LRU C10 C CH2 0.000 -4.773 -4.363 3.419 -LRU H101 H H 0.000 -4.470 -5.051 4.211 -LRU H102 H H 0.000 -5.836 -4.497 3.207 -LRU C9 C CH2 0.000 -4.518 -2.916 3.869 -LRU H92 H H 0.000 -3.456 -2.714 4.026 -LRU H91 H H 0.000 -5.073 -2.661 4.774 -LRU C8 C CH1 0.000 -5.034 -2.070 2.693 -LRU H88 H H 0.000 -5.994 -2.511 2.390 -LRU C7 C CH1 0.000 -5.296 -0.595 2.949 -LRU H77 H H 0.000 -4.327 -0.111 3.132 -LRU N2 N NT 0.000 -5.840 -0.041 1.703 -LRU C6 C C1 0.000 -6.211 -0.225 4.085 -LRU H61 H H 0.000 -6.296 -0.882 4.934 -LRU C5 C C1 0.000 -6.904 0.882 4.058 -LRU H51 H H 0.000 -7.551 1.127 4.884 -LRU C4 C CH2 0.000 -6.808 1.819 2.883 -LRU H41 H H 0.000 -6.624 2.831 3.251 -LRU H42 H H 0.000 -7.753 1.799 2.336 -LRU C3 C CH2 0.000 -5.664 1.397 1.947 -LRU H32 H H 0.000 -4.692 1.572 2.413 -LRU H31 H H 0.000 -5.714 1.937 0.999 +LRU RU RU RU RU 1.00 18.980 11.092 16.864 +LRU N2 N2 N NRD6 0 18.583 13.042 17.365 +LRU C3 C3 C CR16 0 17.881 13.958 16.683 +LRU C4 C4 C CR16 0 18.268 15.270 16.547 +LRU C5 C5 C CR16 0 19.436 15.670 17.146 +LRU C6 C6 C CR16 0 20.180 14.751 17.855 +LRU C7 C7 C CR6 0 19.725 13.441 17.958 +LRU C8 C8 C CR6 0 20.480 12.399 18.710 +LRU C9 C9 C CR16 0 20.963 12.621 19.995 +LRU C10 C10 C CR16 0 21.653 11.615 20.640 +LRU C11 C11 C CR16 0 21.835 10.413 20.006 +LRU C12 C12 C CR16 0 21.324 10.257 18.740 +LRU N13 N13 N NRD6 0 20.645 11.215 18.089 +LRU N26 N26 N NRD6 0 17.732 10.472 18.388 +LRU C27 C27 C CR16 0 17.360 11.067 19.532 +LRU C28 C28 C CR16 0 17.256 10.408 20.734 +LRU C29 C29 C CR16 0 17.536 9.065 20.768 +LRU C30 C30 C CR16 0 17.915 8.425 19.607 +LRU C31 C31 C CR6 0 17.995 9.153 18.426 +LRU C32 C32 C CR6 0 18.398 8.521 17.141 +LRU C33 C33 C CR16 0 17.748 7.397 16.645 +LRU C34 C34 C CR16 0 18.163 6.852 15.449 +LRU C35 C35 C CR16 0 19.202 7.437 14.770 +LRU C36 C36 C CR16 0 19.796 8.550 15.316 +LRU N37 N37 N NRD6 0 19.414 9.104 16.476 +LRU CG CG C CR15 0 19.304 11.873 14.207 +LRU CD2 CD2 C CR15 0 19.985 12.381 13.171 +LRU ND1 ND1 N NRD5 -1 20.157 11.703 15.262 +LRU CE1 CE1 C CR15 0 21.361 12.124 14.817 +LRU NE2 NE2 N NRD5 0 21.291 12.548 13.537 +LRU H1 H1 H H 0 17.078 13.681 16.270 +LRU H2 H2 H H 0 17.743 15.879 16.054 +LRU H3 H3 H H 0 19.729 16.563 17.071 +LRU H4 H4 H H 0 20.985 15.012 18.275 +LRU H5 H5 H H 0 20.832 13.455 20.417 +LRU H6 H6 H H 0 21.992 11.753 21.509 +LRU H7 H7 H H 0 22.301 9.709 20.427 +LRU H8 H8 H H 0 21.449 9.430 18.304 +LRU H9 H9 H H 0 17.170 11.991 19.508 +LRU H10 H10 H H 0 16.997 10.869 21.515 +LRU H11 H11 H H 0 17.472 8.585 21.577 +LRU H12 H12 H H 0 18.109 7.502 19.611 +LRU H13 H13 H H 0 17.036 7.007 17.128 +LRU H14 H14 H H 0 17.735 6.088 15.101 +LRU H15 H15 H H 0 19.502 7.084 13.948 +LRU H16 H16 H H 0 20.510 8.954 14.849 +LRU H17 H17 H H 0 18.385 11.667 14.211 +LRU H18 H18 H H 0 19.623 12.590 12.327 +LRU H19 H19 H H 0 22.146 12.123 15.333 loop_ _chem_comp_tree.comp_id @@ -97,171 +77,203 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -LRU HE21 n/a NE2 START -LRU NE2 HE21 CE1 . -LRU CD2 NE2 HD21 . -LRU HD22 CD2 . . -LRU HD21 CD2 . . -LRU CE1 NE2 ND1 . -LRU HE11 CE1 . . -LRU HE12 CE1 . . -LRU ND1 CE1 RU . -LRU CG ND1 HG1 . -LRU HG2 CG . . -LRU HG1 CG . . -LRU RU ND1 N13 . -LRU N37 RU C32 . -LRU C36 N37 C35 . -LRU H361 C36 . . -LRU H362 C36 . . -LRU C35 C36 C34 . -LRU H351 C35 . . -LRU H352 C35 . . -LRU C34 C35 C33 . -LRU H341 C34 . . -LRU H342 C34 . . -LRU C33 C34 H33A . -LRU H33B C33 . . -LRU H33A C33 . . -LRU C32 N37 C31 . -LRU H332 C32 . . -LRU C31 C32 N26 . -LRU H331 C31 . . -LRU C30 C31 C29 . -LRU H301 C30 . . -LRU H302 C30 . . -LRU C29 C30 C28 . -LRU H291 C29 . . -LRU H292 C29 . . -LRU C28 C29 C27 . -LRU H281 C28 . . -LRU H282 C28 . . -LRU C27 C28 H271 . -LRU H272 C27 . . -LRU H271 C27 . . -LRU N26 C31 . . -LRU N13 RU C8 . -LRU C12 N13 C11 . -LRU H121 C12 . . -LRU H122 C12 . . -LRU C11 C12 C10 . -LRU H111 C11 . . -LRU H112 C11 . . -LRU C10 C11 C9 . -LRU H101 C10 . . -LRU H102 C10 . . -LRU C9 C10 H91 . -LRU H92 C9 . . -LRU H91 C9 . . -LRU C8 N13 C7 . -LRU H88 C8 . . -LRU C7 C8 C6 . -LRU H77 C7 . . -LRU N2 C7 . . -LRU C6 C7 C5 . -LRU H61 C6 . . -LRU C5 C6 C4 . -LRU H51 C5 . . -LRU C4 C5 C3 . -LRU H41 C4 . . -LRU H42 C4 . . -LRU C3 C4 H31 . -LRU H32 C3 . . -LRU H31 C3 . END -LRU RU N2 . ADD -LRU RU N26 . ADD -LRU N2 C3 . ADD -LRU C8 C9 . ADD -LRU N26 C27 . ADD -LRU C32 C33 . ADD -LRU CG CD2 . ADD +LRU HE21 n/a NE2 START +LRU NE2 HE21 CE1 . +LRU CD2 NE2 HD21 . +LRU HD22 CD2 . . +LRU HD21 CD2 . . +LRU CE1 NE2 ND1 . +LRU HE11 CE1 . . +LRU HE12 CE1 . . +LRU ND1 CE1 RU . +LRU CG ND1 HG1 . +LRU HG2 CG . . +LRU HG1 CG . . +LRU RU ND1 N13 . +LRU N37 RU C32 . +LRU C36 N37 C35 . +LRU H361 C36 . . +LRU H362 C36 . . +LRU C35 C36 C34 . +LRU H351 C35 . . +LRU H352 C35 . . +LRU C34 C35 C33 . +LRU H341 C34 . . +LRU H342 C34 . . +LRU C33 C34 H33A . +LRU H33B C33 . . +LRU H33A C33 . . +LRU C32 N37 C31 . +LRU H332 C32 . . +LRU C31 C32 N26 . +LRU H331 C31 . . +LRU C30 C31 C29 . +LRU H301 C30 . . +LRU H302 C30 . . +LRU C29 C30 C28 . +LRU H291 C29 . . +LRU H292 C29 . . +LRU C28 C29 C27 . +LRU H281 C28 . . +LRU H282 C28 . . +LRU C27 C28 H271 . +LRU H272 C27 . . +LRU H271 C27 . . +LRU N26 C31 . . +LRU N13 RU C8 . +LRU C12 N13 C11 . +LRU H121 C12 . . +LRU H122 C12 . . +LRU C11 C12 C10 . +LRU H111 C11 . . +LRU H112 C11 . . +LRU C10 C11 C9 . +LRU H101 C10 . . +LRU H102 C10 . . +LRU C9 C10 H91 . +LRU H92 C9 . . +LRU H91 C9 . . +LRU C8 N13 C7 . +LRU H88 C8 . . +LRU C7 C8 C6 . +LRU H77 C7 . . +LRU N2 C7 . . +LRU C6 C7 C5 . +LRU H61 C6 . . +LRU C5 C6 C4 . +LRU H51 C5 . . +LRU C4 C5 C3 . +LRU H41 C4 . . +LRU H42 C4 . . +LRU C3 C4 H31 . +LRU H32 C3 . . +LRU H31 C3 . END +LRU RU N2 . ADD +LRU RU N26 . ADD +LRU N2 C3 . ADD +LRU C8 C9 . ADD +LRU N26 C27 . ADD +LRU C32 C33 . ADD +LRU CG CD2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LRU N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LRU C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LRU C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LRU C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LRU C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LRU C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LRU C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LRU C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LRU C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LRU C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LRU C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LRU N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LRU N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LRU C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LRU C28 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LRU C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LRU C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LRU C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LRU C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +LRU C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +LRU C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +LRU C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +LRU C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +LRU N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +LRU CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +LRU CD2 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +LRU ND1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +LRU CE1 C[5a](N[5a]C[5a])2(H){2|H<1>} +LRU NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +LRU H1 H(C[6a]C[6a]N[6a]) +LRU H2 H(C[6a]C[6a]2) +LRU H3 H(C[6a]C[6a]2) +LRU H4 H(C[6a]C[6a]2) +LRU H5 H(C[6a]C[6a]2) +LRU H6 H(C[6a]C[6a]2) +LRU H7 H(C[6a]C[6a]2) +LRU H8 H(C[6a]C[6a]N[6a]) +LRU H9 H(C[6a]C[6a]N[6a]) +LRU H10 H(C[6a]C[6a]2) +LRU H11 H(C[6a]C[6a]2) +LRU H12 H(C[6a]C[6a]2) +LRU H13 H(C[6a]C[6a]2) +LRU H14 H(C[6a]C[6a]2) +LRU H15 H(C[6a]C[6a]2) +LRU H16 H(C[6a]C[6a]N[6a]) +LRU H17 H(C[5a]C[5a]N[5a]) +LRU H18 H(C[5a]C[5a]N[5a]) +LRU H19 H(C[5a]N[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LRU RU N2 single 2.113 0.020 2.113 0.020 -LRU N13 RU single 2.105 0.020 2.105 0.020 -LRU RU N26 single 2.118 0.020 2.118 0.020 -LRU N37 RU single 2.121 0.020 2.121 0.020 -LRU RU ND1 single 2.113 0.020 2.113 0.020 -LRU N2 C3 single 1.469 0.020 1.469 0.020 -LRU N2 C7 single 1.469 0.020 1.469 0.020 -LRU C3 C4 single 1.524 0.020 1.524 0.020 -LRU H31 C3 single 1.089 0.010 0.989 0.005 -LRU H32 C3 single 1.089 0.010 0.989 0.005 -LRU C4 C5 single 1.510 0.020 1.510 0.020 -LRU H41 C4 single 1.089 0.010 0.989 0.005 -LRU H42 C4 single 1.089 0.010 0.989 0.005 -LRU C5 C6 double 1.330 0.020 1.330 0.020 -LRU H51 C5 single 1.082 0.013 0.975 0.010 -LRU C6 C7 single 1.510 0.020 1.510 0.020 -LRU H61 C6 single 1.082 0.013 0.975 0.010 -LRU C7 C8 single 1.524 0.020 1.524 0.020 -LRU H77 C7 single 1.089 0.010 0.989 0.005 -LRU C8 C9 single 1.524 0.020 1.524 0.020 -LRU C8 N13 single 1.469 0.020 1.469 0.020 -LRU H88 C8 single 1.089 0.010 0.989 0.005 -LRU C9 C10 single 1.524 0.020 1.524 0.020 -LRU H91 C9 single 1.089 0.010 0.989 0.005 -LRU H92 C9 single 1.089 0.010 0.989 0.005 -LRU C10 C11 single 1.524 0.020 1.524 0.020 -LRU H101 C10 single 1.089 0.010 0.989 0.005 -LRU H102 C10 single 1.089 0.010 0.989 0.005 -LRU C11 C12 single 1.524 0.020 1.524 0.020 -LRU H111 C11 single 1.089 0.010 0.989 0.005 -LRU H112 C11 single 1.089 0.010 0.989 0.005 -LRU C12 N13 single 1.469 0.020 1.469 0.020 -LRU H121 C12 single 1.089 0.010 0.989 0.005 -LRU H122 C12 single 1.089 0.010 0.989 0.005 -LRU N26 C27 single 1.469 0.020 1.469 0.020 -LRU N26 C31 single 1.469 0.020 1.469 0.020 -LRU C27 C28 single 1.524 0.020 1.524 0.020 -LRU H271 C27 single 1.089 0.010 0.989 0.005 -LRU H272 C27 single 1.089 0.010 0.989 0.005 -LRU C28 C29 single 1.524 0.020 1.524 0.020 -LRU H281 C28 single 1.089 0.010 0.989 0.005 -LRU H282 C28 single 1.089 0.010 0.989 0.005 -LRU C29 C30 single 1.524 0.020 1.524 0.020 -LRU H291 C29 single 1.089 0.010 0.989 0.005 -LRU H292 C29 single 1.089 0.010 0.989 0.005 -LRU C30 C31 single 1.524 0.020 1.524 0.020 -LRU H301 C30 single 1.089 0.010 0.989 0.005 -LRU H302 C30 single 1.089 0.010 0.989 0.005 -LRU C31 C32 single 1.524 0.020 1.524 0.020 -LRU H331 C31 single 1.089 0.010 0.989 0.005 -LRU C32 C33 single 1.524 0.020 1.524 0.020 -LRU C32 N37 single 1.469 0.020 1.469 0.020 -LRU H332 C32 single 1.089 0.010 0.989 0.005 -LRU C33 C34 single 1.524 0.020 1.524 0.020 -LRU H33A C33 single 1.089 0.010 0.989 0.005 -LRU H33B C33 single 1.089 0.010 0.989 0.005 -LRU C34 C35 single 1.524 0.020 1.524 0.020 -LRU H341 C34 single 1.089 0.010 0.989 0.005 -LRU H342 C34 single 1.089 0.010 0.989 0.005 -LRU C35 C36 single 1.524 0.020 1.524 0.020 -LRU H351 C35 single 1.089 0.010 0.989 0.005 -LRU H352 C35 single 1.089 0.010 0.989 0.005 -LRU C36 N37 single 1.469 0.020 1.469 0.020 -LRU H361 C36 single 1.089 0.010 0.989 0.005 -LRU H362 C36 single 1.089 0.010 0.989 0.005 -LRU CG CD2 single 1.524 0.020 1.524 0.020 -LRU CG ND1 single 1.469 0.020 1.469 0.020 -LRU HG1 CG single 1.089 0.010 0.989 0.005 -LRU HG2 CG single 1.089 0.010 0.989 0.005 -LRU CD2 NE2 single 1.450 0.020 1.450 0.020 -LRU HD21 CD2 single 1.089 0.010 0.989 0.005 -LRU HD22 CD2 single 1.089 0.010 0.989 0.005 -LRU ND1 CE1 single 1.469 0.020 1.469 0.020 -LRU CE1 NE2 single 1.450 0.020 1.450 0.020 -LRU HE11 CE1 single 1.089 0.010 0.989 0.005 -LRU HE12 CE1 single 1.089 0.010 0.989 0.005 -LRU NE2 HE21 single 1.036 0.016 0.914 0.007 +LRU ND1 RU SING n 2.07 0.06 2.07 0.06 +LRU N37 RU SING n 2.07 0.06 2.07 0.06 +LRU RU N2 SING n 2.07 0.06 2.07 0.06 +LRU RU N13 SING n 2.07 0.06 2.07 0.06 +LRU RU N26 SING n 2.07 0.06 2.07 0.06 +LRU CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 +LRU CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 +LRU CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 +LRU CG ND1 SINGLE y 1.369 0.0200 1.369 0.0200 +LRU ND1 CE1 SINGLE y 1.348 0.0131 1.348 0.0131 +LRU C35 C36 DOUBLE y 1.376 0.0147 1.376 0.0147 +LRU C34 C35 SINGLE y 1.373 0.0140 1.373 0.0140 +LRU C36 N37 SINGLE y 1.341 0.0174 1.341 0.0174 +LRU C33 C34 DOUBLE y 1.379 0.0146 1.379 0.0146 +LRU C32 N37 DOUBLE y 1.344 0.0153 1.344 0.0153 +LRU N2 C3 DOUBLE y 1.341 0.0174 1.341 0.0174 +LRU C3 C4 SINGLE y 1.376 0.0147 1.376 0.0147 +LRU C32 C33 SINGLE y 1.384 0.0155 1.384 0.0155 +LRU C31 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +LRU N2 C7 SINGLE y 1.344 0.0153 1.344 0.0153 +LRU C4 C5 DOUBLE y 1.373 0.0140 1.373 0.0140 +LRU C12 N13 DOUBLE y 1.341 0.0174 1.341 0.0174 +LRU C8 N13 SINGLE y 1.344 0.0153 1.344 0.0153 +LRU C7 C8 SINGLE n 1.483 0.0121 1.483 0.0121 +LRU C6 C7 DOUBLE y 1.384 0.0155 1.384 0.0155 +LRU C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +LRU C5 C6 SINGLE y 1.379 0.0146 1.379 0.0146 +LRU N26 C31 DOUBLE y 1.344 0.0153 1.344 0.0153 +LRU C30 C31 SINGLE y 1.384 0.0155 1.384 0.0155 +LRU N26 C27 SINGLE y 1.341 0.0174 1.341 0.0174 +LRU C8 C9 DOUBLE y 1.384 0.0155 1.384 0.0155 +LRU C10 C11 DOUBLE y 1.373 0.0140 1.373 0.0140 +LRU C27 C28 DOUBLE y 1.376 0.0147 1.376 0.0147 +LRU C29 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +LRU C9 C10 SINGLE y 1.379 0.0146 1.379 0.0146 +LRU C28 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +LRU C3 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C4 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +LRU C5 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +LRU C6 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C9 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C10 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +LRU C11 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +LRU C12 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C27 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C28 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +LRU C29 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +LRU C30 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C33 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU C34 H14 SINGLE n 1.085 0.0150 0.943 0.0195 +LRU C35 H15 SINGLE n 1.085 0.0150 0.943 0.0187 +LRU C36 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +LRU CG H17 SINGLE n 1.085 0.0150 0.942 0.0200 +LRU CD2 H18 SINGLE n 1.085 0.0150 0.942 0.0200 +LRU CE1 H19 SINGLE n 1.085 0.0150 0.940 0.0200 loop_ _chem_comp_angle.comp_id @@ -270,166 +282,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LRU HE21 NE2 CD2 118.500 3.000 -LRU HE21 NE2 CE1 118.500 3.000 -LRU CD2 NE2 CE1 120.000 3.000 -LRU NE2 CD2 HD22 109.470 3.000 -LRU NE2 CD2 HD21 109.470 3.000 -LRU NE2 CD2 CG 112.000 3.000 -LRU HD22 CD2 HD21 107.900 3.000 -LRU HD22 CD2 CG 109.470 3.000 -LRU HD21 CD2 CG 109.470 3.000 -LRU NE2 CE1 HE11 109.470 3.000 -LRU NE2 CE1 HE12 109.470 3.000 -LRU NE2 CE1 ND1 109.500 3.000 -LRU HE11 CE1 HE12 107.900 3.000 -LRU HE11 CE1 ND1 109.470 3.000 -LRU HE12 CE1 ND1 109.470 3.000 -LRU CE1 ND1 CG 109.470 3.000 -LRU CE1 ND1 RU 109.500 3.000 -LRU CG ND1 RU 109.500 3.000 -LRU ND1 CG HG2 109.470 3.000 -LRU ND1 CG HG1 109.470 3.000 -LRU ND1 CG CD2 109.470 3.000 -LRU HG2 CG HG1 107.900 3.000 -LRU HG2 CG CD2 109.470 3.000 -LRU HG1 CG CD2 109.470 3.000 -LRU ND1 RU N37 90.000 3.000 -LRU ND1 RU N13 90.000 3.000 -LRU ND1 RU N2 90.000 3.000 -LRU ND1 RU N26 180.000 3.000 -LRU N37 RU N13 180.000 3.000 -LRU N2 RU N26 90.000 3.000 -LRU N37 RU N2 90.000 3.000 -LRU N13 RU N2 90.000 3.000 -LRU N37 RU N26 90.000 3.000 -LRU N13 RU N26 90.000 3.000 -LRU RU N37 C36 109.500 3.000 -LRU RU N37 C32 109.500 3.000 -LRU C36 N37 C32 109.470 3.000 -LRU N37 C36 H361 109.470 3.000 -LRU N37 C36 H362 109.470 3.000 -LRU N37 C36 C35 109.470 3.000 -LRU H361 C36 H362 107.900 3.000 -LRU H361 C36 C35 109.470 3.000 -LRU H362 C36 C35 109.470 3.000 -LRU C36 C35 H351 109.470 3.000 -LRU C36 C35 H352 109.470 3.000 -LRU C36 C35 C34 111.000 3.000 -LRU H351 C35 H352 107.900 3.000 -LRU H351 C35 C34 109.470 3.000 -LRU H352 C35 C34 109.470 3.000 -LRU C35 C34 H341 109.470 3.000 -LRU C35 C34 H342 109.470 3.000 -LRU C35 C34 C33 111.000 3.000 -LRU H341 C34 H342 107.900 3.000 -LRU H341 C34 C33 109.470 3.000 -LRU H342 C34 C33 109.470 3.000 -LRU C34 C33 H33B 109.470 3.000 -LRU C34 C33 H33A 109.470 3.000 -LRU C34 C33 C32 111.000 3.000 -LRU H33B C33 H33A 107.900 3.000 -LRU H33B C33 C32 109.470 3.000 -LRU H33A C33 C32 109.470 3.000 -LRU N37 C32 H332 109.500 3.000 -LRU N37 C32 C31 109.500 3.000 -LRU N37 C32 C33 109.500 3.000 -LRU H332 C32 C31 108.340 3.000 -LRU H332 C32 C33 108.340 3.000 -LRU C31 C32 C33 111.000 3.000 -LRU C32 C31 H331 108.340 3.000 -LRU C32 C31 C30 111.000 3.000 -LRU C32 C31 N26 109.500 3.000 -LRU H331 C31 C30 108.340 3.000 -LRU H331 C31 N26 109.500 3.000 -LRU C30 C31 N26 109.500 3.000 -LRU C31 C30 H301 109.470 3.000 -LRU C31 C30 H302 109.470 3.000 -LRU C31 C30 C29 111.000 3.000 -LRU H301 C30 H302 107.900 3.000 -LRU H301 C30 C29 109.470 3.000 -LRU H302 C30 C29 109.470 3.000 -LRU C30 C29 H291 109.470 3.000 -LRU C30 C29 H292 109.470 3.000 -LRU C30 C29 C28 111.000 3.000 -LRU H291 C29 H292 107.900 3.000 -LRU H291 C29 C28 109.470 3.000 -LRU H292 C29 C28 109.470 3.000 -LRU C29 C28 H281 109.470 3.000 -LRU C29 C28 H282 109.470 3.000 -LRU C29 C28 C27 111.000 3.000 -LRU H281 C28 H282 107.900 3.000 -LRU H281 C28 C27 109.470 3.000 -LRU H282 C28 C27 109.470 3.000 -LRU C28 C27 H272 109.470 3.000 -LRU C28 C27 H271 109.470 3.000 -LRU C28 C27 N26 109.470 3.000 -LRU H272 C27 H271 107.900 3.000 -LRU H272 C27 N26 109.470 3.000 -LRU H271 C27 N26 109.470 3.000 -LRU C31 N26 RU 109.500 3.000 -LRU C31 N26 C27 109.470 3.000 -LRU RU N26 C27 109.500 3.000 -LRU RU N13 C12 109.500 3.000 -LRU RU N13 C8 109.500 3.000 -LRU C12 N13 C8 109.470 3.000 -LRU N13 C12 H121 109.470 3.000 -LRU N13 C12 H122 109.470 3.000 -LRU N13 C12 C11 109.470 3.000 -LRU H121 C12 H122 107.900 3.000 -LRU H121 C12 C11 109.470 3.000 -LRU H122 C12 C11 109.470 3.000 -LRU C12 C11 H111 109.470 3.000 -LRU C12 C11 H112 109.470 3.000 -LRU C12 C11 C10 111.000 3.000 -LRU H111 C11 H112 107.900 3.000 -LRU H111 C11 C10 109.470 3.000 -LRU H112 C11 C10 109.470 3.000 -LRU C11 C10 H101 109.470 3.000 -LRU C11 C10 H102 109.470 3.000 -LRU C11 C10 C9 111.000 3.000 -LRU H101 C10 H102 107.900 3.000 -LRU H101 C10 C9 109.470 3.000 -LRU H102 C10 C9 109.470 3.000 -LRU C10 C9 H92 109.470 3.000 -LRU C10 C9 H91 109.470 3.000 -LRU C10 C9 C8 111.000 3.000 -LRU H92 C9 H91 107.900 3.000 -LRU H92 C9 C8 109.470 3.000 -LRU H91 C9 C8 109.470 3.000 -LRU N13 C8 H88 109.500 3.000 -LRU N13 C8 C7 109.500 3.000 -LRU N13 C8 C9 109.500 3.000 -LRU H88 C8 C7 108.340 3.000 -LRU H88 C8 C9 108.340 3.000 -LRU C7 C8 C9 111.000 3.000 -LRU C8 C7 H77 108.340 3.000 -LRU C8 C7 N2 109.500 3.000 -LRU C8 C7 C6 109.470 3.000 -LRU H77 C7 N2 109.500 3.000 -LRU H77 C7 C6 108.810 3.000 -LRU N2 C7 C6 109.500 3.000 -LRU C7 N2 RU 109.500 3.000 -LRU C7 N2 C3 109.470 3.000 -LRU RU N2 C3 109.500 3.000 -LRU C7 C6 H61 120.000 3.000 -LRU C7 C6 C5 120.000 3.000 -LRU H61 C6 C5 120.000 3.000 -LRU C6 C5 H51 120.000 3.000 -LRU C6 C5 C4 120.000 3.000 -LRU H51 C5 C4 120.000 3.000 -LRU C5 C4 H41 109.470 3.000 -LRU C5 C4 H42 109.470 3.000 -LRU C5 C4 C3 109.470 3.000 -LRU H41 C4 H42 107.900 3.000 -LRU H41 C4 C3 109.470 3.000 -LRU H42 C4 C3 109.470 3.000 -LRU C4 C3 H32 109.470 3.000 -LRU C4 C3 H31 109.470 3.000 -LRU C4 C3 N2 109.470 3.000 -LRU H32 C3 H31 107.900 3.000 -LRU H32 C3 N2 109.470 3.000 -LRU H31 C3 N2 109.470 3.000 +LRU C3 N2 C7 117.421 1.50 +LRU N2 C3 C4 123.665 1.50 +LRU N2 C3 H1 117.868 1.86 +LRU C4 C3 H1 118.470 1.50 +LRU C3 C4 C5 118.494 1.50 +LRU C3 C4 H2 120.683 1.50 +LRU C5 C4 H2 120.818 1.50 +LRU C4 C5 C6 119.277 1.50 +LRU C4 C5 H3 120.455 1.50 +LRU C6 C5 H3 120.268 1.50 +LRU C7 C6 C5 119.060 1.50 +LRU C7 C6 H4 120.367 1.50 +LRU C5 C6 H4 120.573 1.50 +LRU N2 C7 C8 116.581 1.50 +LRU N2 C7 C6 122.085 1.50 +LRU C8 C7 C6 121.334 1.50 +LRU N13 C8 C7 116.581 1.50 +LRU N13 C8 C9 122.085 1.50 +LRU C7 C8 C9 121.334 1.50 +LRU C8 C9 C10 119.060 1.50 +LRU C8 C9 H5 120.367 1.50 +LRU C10 C9 H5 120.573 1.50 +LRU C11 C10 C9 119.277 1.50 +LRU C11 C10 H6 120.455 1.50 +LRU C9 C10 H6 120.268 1.50 +LRU C12 C11 C10 118.494 1.50 +LRU C12 C11 H7 120.683 1.50 +LRU C10 C11 H7 120.818 1.50 +LRU N13 C12 C11 123.665 1.50 +LRU N13 C12 H8 117.868 1.86 +LRU C11 C12 H8 118.470 1.50 +LRU C12 N13 C8 117.421 1.50 +LRU C31 N26 C27 117.421 1.50 +LRU N26 C27 C28 123.665 1.50 +LRU N26 C27 H9 117.868 1.86 +LRU C28 C27 H9 118.470 1.50 +LRU C27 C28 C29 118.494 1.50 +LRU C27 C28 H10 120.683 1.50 +LRU C29 C28 H10 120.818 1.50 +LRU C30 C29 C28 119.277 1.50 +LRU C30 C29 H11 120.268 1.50 +LRU C28 C29 H11 120.455 1.50 +LRU C31 C30 C29 119.060 1.50 +LRU C31 C30 H12 120.367 1.50 +LRU C29 C30 H12 120.573 1.50 +LRU C32 C31 N26 116.581 1.50 +LRU C32 C31 C30 121.334 1.50 +LRU N26 C31 C30 122.085 1.50 +LRU N37 C32 C33 122.085 1.50 +LRU N37 C32 C31 116.581 1.50 +LRU C33 C32 C31 121.334 1.50 +LRU C34 C33 C32 119.060 1.50 +LRU C34 C33 H13 120.573 1.50 +LRU C32 C33 H13 120.367 1.50 +LRU C35 C34 C33 119.277 1.50 +LRU C35 C34 H14 120.455 1.50 +LRU C33 C34 H14 120.268 1.50 +LRU C36 C35 C34 118.494 1.50 +LRU C36 C35 H15 120.683 1.50 +LRU C34 C35 H15 120.818 1.50 +LRU C35 C36 N37 123.665 1.50 +LRU C35 C36 H16 118.470 1.50 +LRU N37 C36 H16 117.868 1.86 +LRU C36 N37 C32 117.421 1.50 +LRU CD2 CG ND1 110.142 3.00 +LRU CD2 CG H17 125.351 1.50 +LRU ND1 CG H17 124.507 2.79 +LRU NE2 CD2 CG 110.142 3.00 +LRU NE2 CD2 H18 124.507 2.79 +LRU CG CD2 H18 125.351 1.50 +LRU CG ND1 CE1 104.411 3.00 +LRU NE2 CE1 ND1 110.895 1.58 +LRU NE2 CE1 H19 124.553 1.50 +LRU ND1 CE1 H19 124.553 1.50 +LRU CD2 NE2 CE1 104.411 3.00 +LRU ND1 RU N37 90.003 2.689 +LRU ND1 RU N2 90.003 2.689 +LRU ND1 RU N13 90.003 2.689 +LRU ND1 RU N26 180.0 3.121 +LRU N37 RU N2 180.0 3.121 +LRU N37 RU N13 90.003 2.689 +LRU N37 RU N26 90.003 2.689 +LRU N2 RU N13 90.003 2.689 +LRU N2 RU N26 90.003 2.689 +LRU N13 RU N26 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -441,83 +378,163 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LRU var_1 HE21 NE2 CD2 CG -150.000 20.000 3 -LRU var_2 HE21 NE2 CE1 ND1 150.000 20.000 3 -LRU var_3 NE2 CE1 ND1 RU -150.000 20.000 1 -LRU var_4 CE1 ND1 CG CD2 0.000 20.000 1 -LRU var_5 ND1 CG CD2 NE2 30.000 20.000 3 -LRU var_6 CE1 ND1 RU N13 0.000 20.000 1 -LRU var_7 C7 N2 RU N13 0.000 20.000 1 -LRU var_8 C31 N26 RU N37 0.000 20.000 1 -LRU var_9 C32 N37 RU N26 0.000 20.000 1 -LRU var_10 RU N37 C36 C35 180.000 20.000 1 -LRU var_11 N37 C36 C35 C34 60.000 20.000 3 -LRU var_12 C36 C35 C34 C33 -60.000 20.000 3 -LRU var_13 C35 C34 C33 C32 60.000 20.000 3 -LRU var_14 RU N37 C32 C31 -30.000 20.000 1 -LRU var_15 N37 C32 C33 C34 -60.000 20.000 3 -LRU var_16 N37 C32 C31 N26 0.000 20.000 3 -LRU var_17 C32 C31 C30 C29 180.000 20.000 3 -LRU var_18 C31 C30 C29 C28 -60.000 20.000 3 -LRU var_19 C30 C29 C28 C27 60.000 20.000 3 -LRU var_20 C29 C28 C27 N26 -60.000 20.000 3 -LRU var_21 C32 C31 N26 RU 60.000 20.000 1 -LRU var_22 C31 N26 C27 C28 60.000 20.000 1 -LRU var_23 C8 N13 RU N2 0.000 20.000 1 -LRU var_24 RU N13 C12 C11 180.000 20.000 1 -LRU var_25 N13 C12 C11 C10 60.000 20.000 3 -LRU var_26 C12 C11 C10 C9 -60.000 20.000 3 -LRU var_27 C11 C10 C9 C8 60.000 20.000 3 -LRU var_28 RU N13 C8 C7 -30.000 20.000 1 -LRU var_29 N13 C8 C9 C10 -60.000 20.000 3 -LRU var_30 N13 C8 C7 C6 180.000 20.000 3 -LRU var_31 C8 C7 N2 RU -60.000 20.000 1 -LRU var_32 C7 N2 C3 C4 -90.000 20.000 1 -LRU var_33 C8 C7 C6 C5 -150.000 20.000 1 -LRU var_34 C7 C6 C5 C4 0.000 20.000 1 -LRU var_35 C6 C5 C4 C3 0.000 20.000 1 -LRU var_36 C5 C4 C3 N2 60.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -LRU chir_01 N2 RU C3 C7 positiv . . . . . -LRU chir_02 C7 N2 C6 C8 negativ . . . . . -LRU chir_03 C8 C7 C9 N13 positiv . . . . . -LRU chir_04 N13 RU C8 C12 negativ . . . . . -LRU chir_05 N26 RU C27 C31 negativ . . . . . -LRU chir_06 C31 N26 C30 C32 positiv . . . . . -LRU chir_07 C32 C31 C33 N37 positiv . . . . . -LRU chir_08 N37 RU C32 C36 negativ . . . . . -LRU chir_09 ND1 RU CG CE1 negativ . . . . . -LRU chir_10 RU ND1 N26 N13 cross4 N2 N37 . . . +LRU const_51 C4 C3 N2 C7 0.000 0.0 1 +LRU const_89 C6 C7 N2 C3 0.000 0.0 1 +LRU const_sp2_sp2_3 C11 C12 N13 C8 0.000 0.0 1 +LRU const_95 C28 C27 N26 C31 0.000 0.0 1 +LRU const_17 C30 C31 N26 C27 0.000 0.0 1 +LRU const_31 N26 C27 C28 C29 0.000 0.0 1 +LRU const_34 H9 C27 C28 H10 0.000 0.0 1 +LRU const_27 C27 C28 C29 C30 0.000 0.0 1 +LRU const_30 H10 C28 C29 H11 0.000 0.0 1 +LRU const_23 C28 C29 C30 C31 0.000 0.0 1 +LRU const_26 H11 C29 C30 H12 0.000 0.0 1 +LRU const_19 C29 C30 C31 N26 0.000 0.0 1 +LRU const_22 H12 C30 C31 C32 0.000 0.0 1 +LRU sp2_sp2_85 C30 C31 C32 C33 180.000 5.0 2 +LRU sp2_sp2_88 N26 C31 C32 N37 180.000 5.0 2 +LRU const_81 N37 C32 C33 C34 0.000 0.0 1 +LRU const_84 C31 C32 C33 H13 0.000 0.0 1 +LRU const_35 C33 C32 N37 C36 0.000 0.0 1 +LRU const_47 C32 C33 C34 C35 0.000 0.0 1 +LRU const_50 H13 C33 C34 H14 0.000 0.0 1 +LRU const_53 N2 C3 C4 C5 0.000 0.0 1 +LRU const_56 H1 C3 C4 H2 0.000 0.0 1 +LRU const_43 C33 C34 C35 C36 0.000 0.0 1 +LRU const_46 H14 C34 C35 H15 0.000 0.0 1 +LRU const_39 C34 C35 C36 N37 0.000 0.0 1 +LRU const_42 H15 C35 C36 H16 0.000 0.0 1 +LRU const_37 C35 C36 N37 C32 0.000 0.0 1 +LRU const_69 NE2 CD2 CG ND1 0.000 0.0 1 +LRU const_72 H18 CD2 CG H17 0.000 0.0 1 +LRU const_79 CD2 CG ND1 CE1 0.000 0.0 1 +LRU const_73 CG CD2 NE2 CE1 0.000 0.0 1 +LRU const_77 NE2 CE1 ND1 CG 0.000 0.0 1 +LRU const_75 ND1 CE1 NE2 CD2 0.000 0.0 1 +LRU const_57 C3 C4 C5 C6 0.000 0.0 1 +LRU const_60 H2 C4 C5 H3 0.000 0.0 1 +LRU const_61 C4 C5 C6 C7 0.000 0.0 1 +LRU const_64 H3 C5 C6 H4 0.000 0.0 1 +LRU const_65 C5 C6 C7 N2 0.000 0.0 1 +LRU const_68 H4 C6 C7 C8 0.000 0.0 1 +LRU sp2_sp2_91 C6 C7 C8 C9 180.000 5.0 2 +LRU sp2_sp2_94 N2 C7 C8 N13 180.000 5.0 2 +LRU const_sp2_sp2_1 C9 C8 N13 C12 0.000 0.0 1 +LRU const_97 N13 C8 C9 C10 0.000 0.0 1 +LRU const_100 C7 C8 C9 H5 0.000 0.0 1 +LRU const_13 C11 C10 C9 C8 0.000 0.0 1 +LRU const_16 H6 C10 C9 H5 0.000 0.0 1 +LRU const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 +LRU const_12 H6 C10 C11 H7 0.000 0.0 1 +LRU const_sp2_sp2_5 C10 C11 C12 N13 0.000 0.0 1 +LRU const_sp2_sp2_8 H7 C11 C12 H8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LRU plan-1 C5 0.020 -LRU plan-1 C4 0.020 -LRU plan-1 C6 0.020 -LRU plan-1 H51 0.020 -LRU plan-1 H61 0.020 -LRU plan-2 C6 0.020 -LRU plan-2 C5 0.020 -LRU plan-2 C7 0.020 -LRU plan-2 H61 0.020 -LRU plan-2 H51 0.020 -LRU plan-3 NE2 0.020 -LRU plan-3 CD2 0.020 -LRU plan-3 CE1 0.020 -LRU plan-3 HE21 0.020 +LRU plan-1 C3 0.020 +LRU plan-1 C4 0.020 +LRU plan-1 C5 0.020 +LRU plan-1 C6 0.020 +LRU plan-1 C7 0.020 +LRU plan-1 C8 0.020 +LRU plan-1 H1 0.020 +LRU plan-1 H2 0.020 +LRU plan-1 H3 0.020 +LRU plan-1 H4 0.020 +LRU plan-1 N2 0.020 +LRU plan-2 C10 0.020 +LRU plan-2 C11 0.020 +LRU plan-2 C12 0.020 +LRU plan-2 C7 0.020 +LRU plan-2 C8 0.020 +LRU plan-2 C9 0.020 +LRU plan-2 H5 0.020 +LRU plan-2 H6 0.020 +LRU plan-2 H7 0.020 +LRU plan-2 H8 0.020 +LRU plan-2 N13 0.020 +LRU plan-3 C27 0.020 +LRU plan-3 C28 0.020 +LRU plan-3 C29 0.020 +LRU plan-3 C30 0.020 +LRU plan-3 C31 0.020 +LRU plan-3 C32 0.020 +LRU plan-3 H10 0.020 +LRU plan-3 H11 0.020 +LRU plan-3 H12 0.020 +LRU plan-3 H9 0.020 +LRU plan-3 N26 0.020 +LRU plan-4 C31 0.020 +LRU plan-4 C32 0.020 +LRU plan-4 C33 0.020 +LRU plan-4 C34 0.020 +LRU plan-4 C35 0.020 +LRU plan-4 C36 0.020 +LRU plan-4 H13 0.020 +LRU plan-4 H14 0.020 +LRU plan-4 H15 0.020 +LRU plan-4 H16 0.020 +LRU plan-4 N37 0.020 +LRU plan-5 CD2 0.020 +LRU plan-5 CE1 0.020 +LRU plan-5 CG 0.020 +LRU plan-5 H17 0.020 +LRU plan-5 H18 0.020 +LRU plan-5 H19 0.020 +LRU plan-5 ND1 0.020 +LRU plan-5 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LRU ring-1 N2 YES +LRU ring-1 C3 YES +LRU ring-1 C4 YES +LRU ring-1 C5 YES +LRU ring-1 C6 YES +LRU ring-1 C7 YES +LRU ring-2 C8 YES +LRU ring-2 C9 YES +LRU ring-2 C10 YES +LRU ring-2 C11 YES +LRU ring-2 C12 YES +LRU ring-2 N13 YES +LRU ring-3 N26 YES +LRU ring-3 C27 YES +LRU ring-3 C28 YES +LRU ring-3 C29 YES +LRU ring-3 C30 YES +LRU ring-3 C31 YES +LRU ring-4 C32 YES +LRU ring-4 C33 YES +LRU ring-4 C34 YES +LRU ring-4 C35 YES +LRU ring-4 C36 YES +LRU ring-4 N37 YES +LRU ring-5 CG YES +LRU ring-5 CD2 YES +LRU ring-5 ND1 YES +LRU ring-5 CE1 YES +LRU ring-5 NE2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LRU acedrg 290 "dictionary generator" +LRU acedrg_database 12 "data source" +LRU rdkit 2019.09.1 "Chemoinformatics tool" +LRU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LRU servalcat 0.4.62 'optimization tool' diff --git a/l/LSI.cif b/l/LSI.cif index 9d49d31147..7fc72d3bbc 100644 --- a/l/LSI.cif +++ b/l/LSI.cif @@ -7,70 +7,72 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LSI LSI 'ruthenocenyl-7-aminodesacetoxycephal' NON-POLYMER 52 31 . +LSI LSI "ruthenocenyl-7-aminodesacetoxycephalosporanic acid" NON-POLYMER 51 30 . data_comp_LSI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LSI O28 O O 0.000 -28.473 18.270 -6.015 -LSI C24 C C 0.000 -29.147 17.303 -6.084 -LSI C18 C CT 0.000 -29.264 16.450 -4.875 -LSI C17 C CH1 0.000 -28.683 16.661 -3.646 -LSI H20 H H 0.000 -27.924 17.421 -3.410 -LSI C19 C CH1 0.000 -30.071 15.331 -4.790 -LSI H21 H H 0.000 -30.625 14.864 -5.618 -LSI C20 C CH1 0.000 -29.974 14.855 -3.513 -LSI H22 H H 0.000 -30.460 13.946 -3.129 -LSI C16 C CH1 0.000 -29.121 15.666 -2.806 -LSI H19 H H 0.000 -28.794 15.509 -1.768 -LSI RU RU RU 0.000 -30.820 16.891 -3.446 -LSI C15 C CH1 0.000 -31.685 18.865 -3.451 -LSI H18 H H 0.000 -31.230 19.773 -3.873 -LSI C14 C CH1 0.000 -31.587 18.435 -2.140 -LSI H17 H H 0.000 -31.025 18.937 -1.339 -LSI C13 C CH1 0.000 -32.391 17.328 -1.987 -LSI H16 H H 0.000 -32.561 16.784 -1.046 -LSI C12 C CH1 0.000 -33.005 17.059 -3.194 -LSI H15 H H 0.000 -33.746 16.268 -3.386 -LSI C11 C CH1 0.000 -32.566 18.009 -4.101 -LSI H14 H H 0.000 -32.910 18.111 -5.141 -LSI C25 C CH2 0.000 -29.974 16.964 -7.312 -LSI H10 H H 0.000 -30.961 16.662 -6.933 -LSI H11 H H 0.000 -29.480 16.098 -7.776 -LSI C26 C CH2 0.000 -30.144 18.083 -8.360 -LSI H8 H H 0.000 -30.682 17.680 -9.230 -LSI H9 H H 0.000 -29.150 18.433 -8.675 -LSI C27 C C 0.000 -30.921 19.233 -7.775 -LSI O29 O O 0.000 -31.950 19.046 -7.231 -LSI N30 N NH1 0.000 -30.384 20.434 -7.923 -LSI H7 H H 0.000 -29.560 20.501 -8.485 -LSI C31 C CH1 0.000 -30.867 21.601 -7.366 -LSI H1 H H 0.000 -31.918 21.546 -7.685 -LSI C34 C CH1 0.000 -31.044 22.056 -5.963 -LSI H2 H H 0.000 -32.049 21.948 -5.529 -LSI N33 N N 0.000 -30.703 23.362 -6.522 -LSI C32 C C 0.000 -30.551 22.961 -7.764 -LSI O67 O O 0.000 -30.178 23.423 -8.785 -LSI C51 C C 0.000 -30.383 24.517 -5.895 -LSI C63 C C 0.000 -30.470 25.780 -6.650 -LSI O64 O OC -0.500 -31.429 25.919 -7.441 -LSI O65 O OC -0.500 -29.585 26.653 -6.506 -LSI C50 C C 0.000 -29.976 24.436 -4.599 -LSI C52 C CH3 0.000 -29.777 25.681 -3.764 -LSI H5 H H 0.000 -29.012 26.319 -4.231 -LSI H4 H H 0.000 -30.725 26.235 -3.699 -LSI H3 H H 0.000 -29.449 25.397 -2.753 -LSI C1 C CH2 0.000 -29.741 23.091 -3.891 -LSI H13 H H 0.000 -30.559 22.990 -3.162 -LSI H12 H H 0.000 -28.785 23.197 -3.356 -LSI S49 S S2 0.000 -29.685 21.640 -4.931 +LSI RU RU RU RU 2.00 -29.962 17.368 -3.923 +LSI O67 O67 O O 0 -29.605 23.483 -7.400 +LSI C32 C32 C C 0 -30.527 22.805 -7.015 +LSI C31 C31 C CH1 0 -31.475 21.766 -7.632 +LSI C34 C34 C CH1 0 -32.322 21.990 -6.342 +LSI S49 S49 S S2 0 -32.729 20.556 -5.336 +LSI C50 C50 C CR6 0 -31.389 22.242 -3.449 +LSI C52 C52 C CH3 0 -30.919 22.287 -2.008 +LSI C51 C51 C CR6 0 -30.871 23.012 -4.455 +LSI C63 C63 C C 0 -29.997 24.256 -4.292 +LSI O65 O65 O O 0 -28.764 24.080 -4.260 +LSI O64 O64 O OC -1 -30.583 25.352 -4.203 +LSI N33 N33 N NR6 0 -31.150 22.672 -5.802 +LSI N30 N30 N NH1 0 -30.820 20.503 -7.907 +LSI C27 C27 C C 0 -31.418 19.428 -8.448 +LSI O29 O29 O O 0 -32.622 19.403 -8.701 +LSI C26 C26 C CH2 0 -30.536 18.236 -8.754 +LSI C25 C25 C CH2 0 -30.249 17.312 -7.571 +LSI C24 C24 C C 0 -28.870 17.472 -6.972 +LSI O28 O28 O O 0 -27.889 17.170 -7.634 +LSI C1 C1 C CH2 0 -32.505 21.234 -3.670 +LSI C11 C11 C CR15 0 -31.514 15.938 -4.462 +LSI C12 C12 C CR15 0 -32.123 17.105 -3.947 +LSI C13 C13 C CR15 0 -31.694 17.269 -2.610 +LSI C14 C14 C CR15 0 -30.818 16.204 -2.299 +LSI C15 C15 C CR15 -1 -30.706 15.382 -3.444 +LSI C16 C16 C CR15 0 -28.843 19.218 -3.706 +LSI C17 C17 C CR15 0 -29.275 19.107 -5.039 +LSI C18 C18 C CR5 -1 -28.699 17.964 -5.596 +LSI C19 C19 C CR15 0 -27.903 17.361 -4.620 +LSI C20 C20 C CR15 0 -27.987 18.129 -3.444 +LSI H1 H1 H H 0 -31.938 22.119 -8.446 +LSI H2 H2 H H 0 -33.097 22.590 -6.481 +LSI H3 H3 H H 0 -31.662 22.186 -1.396 +LSI H4 H4 H H 0 -30.485 23.129 -1.817 +LSI H5 H5 H H 0 -30.289 21.568 -1.866 +LSI H7 H7 H H 0 -29.966 20.437 -7.727 +LSI H8 H8 H H 0 -29.684 18.558 -9.111 +LSI H9 H9 H H 0 -30.965 17.704 -9.454 +LSI H10 H10 H H 0 -30.354 16.383 -7.867 +LSI H11 H11 H H 0 -30.917 17.473 -6.872 +LSI H12 H12 H H 0 -32.374 20.462 -3.076 +LSI H13 H13 H H 0 -33.343 21.670 -3.409 +LSI H14 H14 H H 0 -31.625 15.593 -5.330 +LSI H15 H15 H H 0 -32.714 17.669 -4.412 +LSI H16 H16 H H 0 -31.947 17.965 -2.030 +LSI H17 H17 H H 0 -30.384 16.068 -1.476 +LSI H18 H18 H H 0 -30.185 14.602 -3.516 +LSI H19 H19 H H 0 -29.083 19.896 -3.099 +LSI H20 H20 H H 0 -29.852 19.700 -5.484 +LSI H21 H21 H H 0 -27.400 16.572 -4.737 +LSI H22 H22 H H 0 -27.553 17.947 -2.629 loop_ _chem_comp_tree.comp_id @@ -82,139 +84,196 @@ LSI O28 n/a C24 START LSI C24 O28 C25 . LSI C18 C24 C19 . LSI C17 C18 H20 . -LSI H20 C17 . . +LSI H20 C17 . . LSI C19 C18 C20 . -LSI H21 C19 . . -LSI C20 C19 RU . -LSI H22 C20 . . +LSI H21 C19 . . +LSI C20 C19 RU . +LSI H22 C20 . . LSI C16 C20 H19 . -LSI H19 C16 . . -LSI RU C20 C15 . -LSI C15 RU C11 . -LSI H18 C15 . . +LSI H19 C16 . . +LSI RU C20 C15 . +LSI C15 RU C11 . +LSI H18 C15 . . LSI C14 C15 C13 . -LSI H17 C14 . . +LSI H17 C14 . . LSI C13 C14 C12 . -LSI H16 C13 . . +LSI H16 C13 . . LSI C12 C13 H15 . -LSI H15 C12 . . +LSI H15 C12 . . LSI C11 C15 H14 . -LSI H14 C11 . . +LSI H14 C11 . . LSI C25 C24 C26 . -LSI H10 C25 . . -LSI H11 C25 . . +LSI H10 C25 . . +LSI H11 C25 . . LSI C26 C25 C27 . -LSI H8 C26 . . -LSI H9 C26 . . +LSI H8 C26 . . +LSI H9 C26 . . LSI C27 C26 N30 . -LSI O29 C27 . . +LSI O29 C27 . . LSI N30 C27 C31 . -LSI H7 N30 . . +LSI H7 N30 . . LSI C31 N30 C34 . -LSI H1 C31 . . +LSI H1 C31 . . LSI C34 C31 N33 . -LSI H2 C34 . . +LSI H2 C34 . . LSI N33 C34 C51 . LSI C32 N33 O67 . -LSI O67 C32 . . +LSI O67 C32 . . LSI C51 N33 C50 . LSI C63 C51 O65 . -LSI O64 C63 . . -LSI O65 C63 . . -LSI C50 C51 C1 . -LSI C52 C50 H3 . -LSI H5 C52 . . -LSI H4 C52 . . -LSI H3 C52 . . -LSI C1 C50 S49 . -LSI H13 C1 . . -LSI H12 C1 . . -LSI S49 C1 . END -LSI C32 C31 . ADD -LSI C34 S49 . ADD -LSI RU C11 . ADD -LSI RU C12 . ADD -LSI RU C13 . ADD -LSI RU C14 . ADD -LSI RU C16 . ADD -LSI RU C17 . ADD -LSI RU C18 . ADD -LSI RU C19 . ADD -LSI C11 C12 . ADD -LSI C16 C17 . ADD +LSI O64 C63 . . +LSI O65 C63 . . +LSI C50 C51 C1 . +LSI C52 C50 H3 . +LSI H5 C52 . . +LSI H4 C52 . . +LSI H3 C52 . . +LSI C1 C50 S49 . +LSI H13 C1 . . +LSI H12 C1 . . +LSI S49 C1 . END +LSI C32 C31 . ADD +LSI C34 S49 . ADD +LSI RU C11 . ADD +LSI RU C12 . ADD +LSI RU C13 . ADD +LSI RU C14 . ADD +LSI RU C16 . ADD +LSI RU C17 . ADD +LSI RU C18 . ADD +LSI RU C19 . ADD +LSI C11 C12 . ADD +LSI C16 C17 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LSI O67 O(C[4]N[4,6]C[4]) +LSI C32 C[4](N[4,6]C[4,6]C[6])(C[4]C[4,6]HN)(O){1|H<1>,1|S<2>,2|C<3>} +LSI C31 C[4](C[4,6]N[4,6]S[6]H)(C[4]N[4,6]O)(NCH)(H){1|C<3>,1|C<4>} +LSI C34 C[4,6](N[4,6]C[4]C[6])(C[4]C[4]HN)(S[6]C[6])(H){1|O<1>,2|C<3>,2|H<1>} +LSI S49 S[6](C[4,6]N[4,6]C[4]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>} +LSI C50 C[6](C[6]N[4,6]C)(C[6]S[6]HH)(CH3){1|C<3>,1|C<4>} +LSI C52 C(C[6]C[6]2)(H)3 +LSI C51 C[6](N[4,6]C[4,6]C[4])(C[6]C[6]C)(COO){1|C<4>,1|O<1>,1|S<2>,3|H<1>} +LSI C63 C(C[6]N[4,6]C[6])(O)2 +LSI O65 O(CC[6]O) +LSI O64 O(CC[6]O) +LSI N33 N[4,6](C[4,6]C[4]S[6]H)(C[4]C[4]O)(C[6]C[6]C){1|H<1>,1|N<3>,2|C<4>} +LSI N30 N(C[4]C[4,6]C[4]H)(CCO)(H) +LSI C27 C(NC[4]H)(CCHH)(O) +LSI O29 O(CCN) +LSI C26 C(CCHH)(CNO)(H)2 +LSI C25 C(CC[5a]O)(CCHH)(H)2 +LSI C24 C(C[5a]C[5a]2)(CCHH)(O) +LSI O28 O(CC[5a]C) +LSI C1 C[6](S[6]C[4,6])(C[6]C[6]C)(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>} +LSI C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +LSI C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +LSI C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +LSI C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +LSI C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +LSI C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +LSI H1 H(C[4]C[4,6]C[4]N) +LSI H2 H(C[4,6]N[4,6]C[4]S[6]) +LSI H3 H(CC[6]HH) +LSI H4 H(CC[6]HH) +LSI H5 H(CC[6]HH) +LSI H7 H(NC[4]C) +LSI H8 H(CCCH) +LSI H9 H(CCCH) +LSI H10 H(CCCH) +LSI H11 H(CCCH) +LSI H12 H(C[6]C[6]S[6]H) +LSI H13 H(C[6]C[6]S[6]H) +LSI H14 H(C[5a]C[5a]2) +LSI H15 H(C[5a]C[5a]2) +LSI H16 H(C[5a]C[5a]2) +LSI H17 H(C[5a]C[5a]2) +LSI H18 H(C[5a]C[5a]2) +LSI H19 H(C[5a]C[5a]2) +LSI H20 H(C[5a]C[5a]2) +LSI H21 H(C[5a]C[5a]2) +LSI H22 H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LSI O67 C32 double 1.181 0.020 1.181 0.020 -LSI C32 C31 single 1.452 0.020 1.452 0.020 -LSI C32 N33 single 1.314 0.020 1.314 0.020 -LSI C34 C31 single 1.486 0.020 1.486 0.020 -LSI C31 N30 single 1.380 0.020 1.380 0.020 -LSI C34 S49 single 1.756 0.020 1.756 0.020 -LSI N33 C34 single 1.461 0.020 1.461 0.020 -LSI S49 C1 single 1.786 0.020 1.786 0.020 -LSI C52 C50 single 1.512 0.020 1.512 0.020 -LSI C50 C51 double 1.361 0.020 1.361 0.020 -LSI C1 C50 single 1.538 0.020 1.538 0.020 -LSI C63 C51 single 1.474 0.020 1.474 0.020 -LSI C51 N33 single 1.353 0.020 1.353 0.020 -LSI O65 C63 deloc 1.251 0.020 1.251 0.020 -LSI O64 C63 deloc 1.251 0.020 1.251 0.020 -LSI N30 C27 single 1.324 0.020 1.324 0.020 -LSI O29 C27 double 1.179 0.020 1.179 0.020 -LSI C27 C26 single 1.506 0.020 1.506 0.020 -LSI C26 C25 single 1.543 0.020 1.543 0.020 -LSI C25 C24 single 1.519 0.020 1.519 0.020 -LSI C24 O28 double 1.181 0.020 1.181 0.020 -LSI C18 C24 single 1.484 0.020 1.484 0.020 -LSI RU C11 single 2.174 0.020 2.174 0.020 -LSI RU C12 single 2.206 0.020 2.206 0.020 -LSI RU C13 single 2.188 0.020 2.188 0.020 -LSI RU C14 single 2.163 0.020 2.163 0.020 -LSI C15 RU single 2.155 0.020 2.155 0.020 -LSI RU C16 single 2.190 0.020 2.190 0.020 -LSI RU C17 single 2.159 0.020 2.159 0.020 -LSI RU C18 single 2.158 0.020 2.158 0.020 -LSI RU C19 single 2.191 0.020 2.191 0.020 -LSI RU C20 single 2.206 0.020 2.206 0.020 -LSI C11 C12 single 1.385 0.020 1.385 0.020 -LSI C11 C15 single 1.390 0.020 1.390 0.020 -LSI C12 C13 single 1.381 0.020 1.381 0.020 -LSI C13 C14 single 1.377 0.020 1.377 0.020 -LSI C14 C15 single 1.383 0.020 1.383 0.020 -LSI C16 C17 single 1.374 0.020 1.374 0.020 -LSI C16 C20 single 1.373 0.020 1.373 0.020 -LSI C17 C18 single 1.376 0.020 1.376 0.020 -LSI C19 C18 single 1.382 0.020 1.382 0.020 -LSI C20 C19 single 1.366 0.020 1.366 0.020 -LSI H1 C31 single 1.089 0.010 0.989 0.005 -LSI H2 C34 single 1.089 0.010 0.989 0.005 -LSI H3 C52 single 1.089 0.010 0.989 0.005 -LSI H4 C52 single 1.089 0.010 0.989 0.005 -LSI H5 C52 single 1.089 0.010 0.989 0.005 -LSI H7 N30 single 1.016 0.010 0.899 0.007 -LSI H8 C26 single 1.089 0.010 0.989 0.005 -LSI H9 C26 single 1.089 0.010 0.989 0.005 -LSI H10 C25 single 1.089 0.010 0.989 0.005 -LSI H11 C25 single 1.089 0.010 0.989 0.005 -LSI H12 C1 single 1.089 0.010 0.989 0.005 -LSI H13 C1 single 1.089 0.010 0.989 0.005 -LSI H14 C11 single 1.089 0.010 0.989 0.005 -LSI H15 C12 single 1.089 0.010 0.989 0.005 -LSI H16 C13 single 1.089 0.010 0.989 0.005 -LSI H17 C14 single 1.089 0.010 0.989 0.005 -LSI H18 C15 single 1.089 0.010 0.989 0.005 -LSI H19 C16 single 1.089 0.010 0.989 0.005 -LSI H20 C17 single 1.089 0.010 0.989 0.005 -LSI H21 C19 single 1.089 0.010 0.989 0.005 -LSI H22 C20 single 1.089 0.010 0.989 0.005 +LSI RU C11 SING n 2.18 0.03 2.18 0.03 +LSI RU C12 SING n 2.18 0.03 2.18 0.03 +LSI RU C13 SING n 2.18 0.03 2.18 0.03 +LSI RU C14 SING n 2.18 0.03 2.18 0.03 +LSI RU C15 SING n 2.18 0.03 2.18 0.03 +LSI RU C16 SING n 2.18 0.03 2.18 0.03 +LSI RU C17 SING n 2.18 0.03 2.18 0.03 +LSI RU C18 SING n 2.18 0.03 2.18 0.03 +LSI RU C19 SING n 2.18 0.03 2.18 0.03 +LSI RU C20 SING n 2.18 0.03 2.18 0.03 +LSI O67 C32 DOUBLE n 1.207 0.0129 1.207 0.0129 +LSI C32 C31 SINGLE n 1.532 0.0188 1.532 0.0188 +LSI C32 N33 SINGLE n 1.371 0.0104 1.371 0.0104 +LSI C31 C34 SINGLE n 1.554 0.0100 1.554 0.0100 +LSI C31 N30 SINGLE n 1.442 0.0127 1.442 0.0127 +LSI C34 S49 SINGLE n 1.795 0.0100 1.795 0.0100 +LSI C34 N33 SINGLE n 1.457 0.0100 1.457 0.0100 +LSI S49 C1 SINGLE n 1.810 0.0100 1.810 0.0100 +LSI C50 C52 SINGLE n 1.510 0.0100 1.510 0.0100 +LSI C50 C51 DOUBLE n 1.345 0.0177 1.345 0.0177 +LSI C50 C1 SINGLE n 1.514 0.0100 1.514 0.0100 +LSI C51 C63 SINGLE n 1.520 0.0189 1.520 0.0189 +LSI C51 N33 SINGLE n 1.409 0.0140 1.409 0.0140 +LSI C63 O65 DOUBLE n 1.246 0.0200 1.246 0.0200 +LSI C63 O64 SINGLE n 1.246 0.0200 1.246 0.0200 +LSI N30 C27 SINGLE n 1.337 0.0100 1.337 0.0100 +LSI C27 O29 DOUBLE n 1.227 0.0138 1.227 0.0138 +LSI C27 C26 SINGLE n 1.509 0.0108 1.509 0.0108 +LSI C26 C25 SINGLE n 1.525 0.0100 1.525 0.0100 +LSI C25 C24 SINGLE n 1.508 0.0100 1.508 0.0100 +LSI C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +LSI C24 C18 SINGLE n 1.469 0.0100 1.469 0.0100 +LSI C11 C12 DOUBLE y 1.411 0.0182 1.411 0.0182 +LSI C11 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +LSI C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 +LSI C13 C14 DOUBLE y 1.411 0.0182 1.411 0.0182 +LSI C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +LSI C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +LSI C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +LSI C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +LSI C18 C19 SINGLE y 1.390 0.0153 1.390 0.0153 +LSI C19 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +LSI C31 H1 SINGLE n 1.092 0.0100 1.001 0.0200 +LSI C34 H2 SINGLE n 1.092 0.0100 0.990 0.0200 +LSI C52 H3 SINGLE n 1.092 0.0100 0.967 0.0130 +LSI C52 H4 SINGLE n 1.092 0.0100 0.967 0.0130 +LSI C52 H5 SINGLE n 1.092 0.0100 0.967 0.0130 +LSI N30 H7 SINGLE n 1.013 0.0120 0.871 0.0200 +LSI C26 H8 SINGLE n 1.092 0.0100 0.978 0.0151 +LSI C26 H9 SINGLE n 1.092 0.0100 0.978 0.0151 +LSI C25 H10 SINGLE n 1.092 0.0100 0.981 0.0125 +LSI C25 H11 SINGLE n 1.092 0.0100 0.981 0.0125 +LSI C1 H12 SINGLE n 1.092 0.0100 0.980 0.0200 +LSI C1 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +LSI C11 H14 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C12 H15 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C13 H16 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C14 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C15 H18 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C16 H19 SINGLE n 1.085 0.0150 0.941 0.0156 +LSI C17 H20 SINGLE n 1.085 0.0150 0.943 0.0157 +LSI C19 H21 SINGLE n 1.085 0.0150 0.943 0.0157 +LSI C20 H22 SINGLE n 1.085 0.0150 0.941 0.0156 loop_ _chem_comp_angle.comp_id @@ -223,172 +282,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LSI O28 C24 C18 117.909 3.000 -LSI O28 C24 C25 122.742 3.000 -LSI C18 C24 C25 119.169 3.000 -LSI C24 C18 C17 127.320 3.000 -LSI C24 C18 C19 124.150 3.000 -LSI C24 C18 RU 118.604 3.000 -LSI C17 C18 C19 108.409 3.000 -LSI C17 C18 RU 71.435 3.000 -LSI C19 C18 RU 72.769 3.000 -LSI C18 C17 H20 125.666 3.000 -LSI C18 C17 RU 71.398 3.000 -LSI C18 C17 C16 107.488 3.000 -LSI RU C17 C16 72.837 3.000 -LSI H20 C17 RU 111.802 3.000 -LSI H20 C17 C16 125.703 3.000 -LSI C18 C19 H21 125.266 3.000 -LSI C18 C19 C20 107.342 3.000 -LSI C18 C19 RU 70.179 3.000 -LSI H21 C19 C20 125.763 3.000 -LSI H21 C19 RU 111.378 3.000 -LSI C20 C19 RU 72.483 3.000 -LSI C19 C20 H22 124.765 3.000 -LSI C19 C20 C16 108.639 3.000 -LSI C19 C20 RU 71.312 3.000 -LSI H22 C20 C16 124.577 3.000 -LSI H22 C20 RU 110.688 3.000 -LSI C16 C20 RU 71.182 3.000 -LSI C20 C16 H19 125.071 3.000 -LSI C20 C16 RU 72.420 3.000 -LSI C20 C16 C17 108.121 3.000 -LSI RU C16 C17 70.340 3.000 -LSI H19 C16 RU 111.101 3.000 -LSI H19 C16 C17 125.047 3.000 -LSI C20 RU C15 177.828 3.000 -LSI C20 RU C11 140.665 3.000 -LSI C20 RU C12 116.979 3.000 -LSI C20 RU C13 118.683 3.000 -LSI C20 RU C14 144.418 3.000 -LSI C20 RU C16 36.398 3.000 -LSI C20 RU C17 61.259 3.000 -LSI C20 RU C18 60.971 3.000 -LSI C20 RU C19 36.205 3.000 -LSI C11 RU C12 36.854 3.000 -LSI C11 RU C13 61.420 3.000 -LSI C12 RU C13 36.624 3.000 -LSI C11 RU C14 61.970 3.000 -LSI C12 RU C14 61.665 3.000 -LSI C13 RU C14 36.887 3.000 -LSI C11 RU C16 176.934 3.000 -LSI C12 RU C16 141.042 3.000 -LSI C13 RU C16 118.283 3.000 -LSI C14 RU C16 119.863 3.000 -LSI C11 RU C17 145.271 3.000 -LSI C12 RU C17 177.863 3.000 -LSI C13 RU C17 142.547 3.000 -LSI C14 RU C17 118.887 3.000 -LSI C16 RU C17 36.823 3.000 -LSI C11 RU C18 118.984 3.000 -LSI C12 RU C18 143.645 3.000 -LSI C13 RU C18 179.587 3.000 -LSI C14 RU C18 143.262 3.000 -LSI C16 RU C18 61.308 3.000 -LSI C17 RU C18 37.167 3.000 -LSI C11 RU C19 117.117 3.000 -LSI C12 RU C19 117.574 3.000 -LSI C13 RU C19 142.810 3.000 -LSI C14 RU C19 179.079 3.000 -LSI C16 RU C19 61.043 3.000 -LSI C17 RU C19 61.894 3.000 -LSI C18 RU C19 37.052 3.000 -LSI C15 RU C11 37.443 3.000 -LSI C15 RU C12 62.157 3.000 -LSI C15 RU C13 61.995 3.000 -LSI C15 RU C14 37.365 3.000 -LSI C15 RU C16 145.519 3.000 -LSI C15 RU C17 119.651 3.000 -LSI C15 RU C18 118.359 3.000 -LSI C15 RU C19 141.988 3.000 -LSI RU C15 H18 112.074 3.000 -LSI RU C15 C14 71.617 3.000 -LSI RU C15 C11 72.023 3.000 -LSI H18 C15 C14 125.865 3.000 -LSI H18 C15 C11 125.679 3.000 -LSI C14 C15 C11 107.262 3.000 -LSI C15 C14 H17 125.017 3.000 -LSI C15 C14 C13 108.296 3.000 -LSI C15 C14 RU 71.018 3.000 -LSI H17 C14 C13 125.257 3.000 -LSI H17 C14 RU 111.566 3.000 -LSI C13 C14 RU 72.553 3.000 -LSI C14 C13 H16 124.888 3.000 -LSI C14 C13 C12 108.616 3.000 -LSI C14 C13 RU 70.560 3.000 -LSI H16 C13 C12 124.737 3.000 -LSI H16 C13 RU 111.097 3.000 -LSI C12 C13 RU 72.390 3.000 -LSI C13 C12 H15 125.380 3.000 -LSI C13 C12 RU 70.986 3.000 -LSI C13 C12 C11 107.333 3.000 -LSI RU C12 C11 70.332 3.000 -LSI H15 C12 RU 111.233 3.000 -LSI H15 C12 C11 125.222 3.000 -LSI C15 C11 H14 124.905 3.000 -LSI C15 C11 RU 70.534 3.000 -LSI C15 C11 C12 108.491 3.000 -LSI RU C11 C12 72.814 3.000 -LSI H14 C11 RU 111.440 3.000 -LSI H14 C11 C12 125.065 3.000 -LSI C24 C25 H10 107.690 3.000 -LSI C24 C25 H11 107.651 3.000 -LSI C24 C25 C26 116.577 3.000 -LSI H10 C25 H11 109.469 3.000 -LSI H10 C25 C26 107.646 3.000 -LSI H11 C25 C26 107.681 3.000 -LSI C25 C26 H8 109.252 3.000 -LSI C25 C26 H9 109.264 3.000 -LSI C25 C26 C27 110.296 3.000 -LSI H8 C26 H9 109.443 3.000 -LSI H8 C26 C27 109.277 3.000 -LSI H9 C26 C27 109.294 3.000 -LSI C26 C27 O29 120.559 3.000 -LSI C26 C27 N30 116.103 3.000 -LSI O29 C27 N30 123.336 3.000 -LSI C27 N30 H7 117.258 3.000 -LSI C27 N30 C31 125.444 3.000 -LSI H7 N30 C31 117.298 3.000 -LSI N30 C31 H1 100.473 3.000 -LSI N30 C31 C34 132.979 3.000 -LSI N30 C31 C32 127.241 3.000 -LSI H1 C31 C34 99.709 3.000 -LSI H1 C31 C32 99.961 3.000 -LSI C34 C31 C32 89.881 3.000 -LSI C31 C34 H2 118.572 3.000 -LSI C31 C34 N33 83.375 3.000 -LSI C31 C34 S49 112.966 3.000 -LSI H2 C34 N33 119.117 3.000 -LSI H2 C34 S49 113.892 3.000 -LSI N33 C34 S49 104.830 3.000 -LSI C34 N33 C32 96.653 3.000 -LSI C34 N33 C51 129.881 3.000 -LSI C32 N33 C51 132.175 3.000 -LSI N33 C32 O67 137.245 3.000 -LSI N33 C32 C31 90.090 3.000 -LSI O67 C32 C31 132.231 3.000 -LSI N33 C51 C63 118.703 3.000 -LSI N33 C51 C50 117.477 3.000 -LSI C63 C51 C50 123.811 3.000 -LSI C51 C63 O64 117.660 3.000 -LSI C51 C63 O65 119.813 3.000 -LSI O64 C63 O65 122.508 3.000 -LSI C51 C50 C52 121.079 3.000 -LSI C51 C50 C1 122.422 3.000 -LSI C52 C50 C1 116.467 3.000 -LSI C50 C52 H5 109.468 3.000 -LSI C50 C52 H4 109.472 3.000 -LSI C50 C52 H3 109.519 3.000 -LSI H5 C52 H4 109.484 3.000 -LSI H5 C52 H3 109.426 3.000 -LSI H4 C52 H3 109.458 3.000 -LSI C50 C1 H13 107.693 3.000 -LSI C50 C1 H12 107.646 3.000 -LSI C50 C1 S49 116.563 3.000 -LSI H13 C1 H12 109.459 3.000 -LSI H13 C1 S49 107.669 3.000 -LSI H12 C1 S49 107.684 3.000 -LSI C1 S49 C34 97.207 3.000 +LSI O67 C32 C31 135.834 1.50 +LSI O67 C32 N33 132.439 1.50 +LSI C31 C32 N33 91.727 1.50 +LSI C32 C31 C34 85.320 1.50 +LSI C32 C31 N30 114.447 3.00 +LSI C32 C31 H1 112.088 2.56 +LSI C34 C31 N30 119.003 2.77 +LSI C34 C31 H1 112.092 2.61 +LSI N30 C31 H1 111.425 2.23 +LSI C31 C34 S49 117.036 2.16 +LSI C31 C34 N33 87.364 1.50 +LSI C31 C34 H2 113.619 2.57 +LSI S49 C34 N33 109.722 1.50 +LSI S49 C34 H2 112.705 1.54 +LSI N33 C34 H2 113.500 1.50 +LSI C34 S49 C1 94.252 3.00 +LSI C52 C50 C51 123.680 1.50 +LSI C52 C50 C1 112.203 1.50 +LSI C51 C50 C1 124.116 1.50 +LSI C50 C52 H3 108.760 3.00 +LSI C50 C52 H4 108.760 3.00 +LSI C50 C52 H5 108.760 3.00 +LSI H3 C52 H4 109.274 3.00 +LSI H3 C52 H5 109.274 3.00 +LSI H4 C52 H5 109.274 3.00 +LSI C50 C51 C63 125.814 1.50 +LSI C50 C51 N33 119.284 1.50 +LSI C63 C51 N33 114.902 1.50 +LSI C51 C63 O65 116.992 1.50 +LSI C51 C63 O64 116.983 1.50 +LSI O65 C63 O64 126.008 1.50 +LSI C32 N33 C34 96.464 1.50 +LSI C32 N33 C51 136.041 1.50 +LSI C34 N33 C51 127.495 1.50 +LSI C31 N30 C27 121.568 3.00 +LSI C31 N30 H7 119.277 1.50 +LSI C27 N30 H7 119.155 3.00 +LSI N30 C27 O29 121.933 1.50 +LSI N30 C27 C26 115.858 2.70 +LSI O29 C27 C26 122.209 1.50 +LSI C27 C26 C25 113.170 3.00 +LSI C27 C26 H8 108.903 1.50 +LSI C27 C26 H9 108.903 1.50 +LSI C25 C26 H8 108.258 1.50 +LSI C25 C26 H9 108.258 1.50 +LSI H8 C26 H9 107.827 1.56 +LSI C26 C25 C24 113.239 1.50 +LSI C26 C25 H10 108.912 1.50 +LSI C26 C25 H11 108.912 1.50 +LSI C24 C25 H10 108.902 1.50 +LSI C24 C25 H11 108.902 1.50 +LSI H10 C25 H11 107.610 1.50 +LSI C25 C24 O28 120.316 3.00 +LSI C25 C24 C18 119.198 3.00 +LSI O28 C24 C18 120.486 1.50 +LSI S49 C1 C50 117.798 1.89 +LSI S49 C1 H12 108.135 3.00 +LSI S49 C1 H13 108.135 3.00 +LSI C50 C1 H12 107.341 2.85 +LSI C50 C1 H13 107.341 2.85 +LSI H12 C1 H13 107.840 2.59 +LSI C12 C11 C15 108.000 1.50 +LSI C12 C11 H14 126.000 2.30 +LSI C15 C11 H14 126.000 2.30 +LSI C11 C12 C13 108.000 1.50 +LSI C11 C12 H15 126.000 2.30 +LSI C13 C12 H15 126.000 2.30 +LSI C12 C13 C14 108.000 1.50 +LSI C12 C13 H16 126.000 2.30 +LSI C14 C13 H16 126.000 2.30 +LSI C13 C14 C15 108.000 1.50 +LSI C13 C14 H17 126.000 2.30 +LSI C15 C14 H17 126.000 2.30 +LSI C11 C15 C14 108.000 1.50 +LSI C11 C15 H18 126.000 2.30 +LSI C14 C15 H18 126.000 2.30 +LSI C17 C16 C20 108.006 1.50 +LSI C17 C16 H19 125.997 2.30 +LSI C20 C16 H19 125.997 2.30 +LSI C16 C17 C18 108.153 1.50 +LSI C16 C17 H20 126.343 2.30 +LSI C18 C17 H20 125.505 3.00 +LSI C24 C18 C17 126.159 3.00 +LSI C24 C18 C19 126.159 3.00 +LSI C17 C18 C19 107.682 2.33 +LSI C18 C19 C20 108.153 1.50 +LSI C18 C19 H21 125.505 3.00 +LSI C20 C19 H21 126.343 2.30 +LSI C16 C20 C19 108.006 1.50 +LSI C16 C20 H22 125.997 2.30 +LSI C19 C20 H22 125.997 2.30 +LSI C13 RU C12 38.456 3.598 +LSI C13 RU C14 38.456 3.598 +LSI C13 RU C15 64.366 3.069 +LSI C13 RU C20 126.204 5.731 +LSI C13 RU C11 64.366 3.069 +LSI C13 RU C16 112.144 3.895 +LSI C13 RU C17 126.204 5.731 +LSI C13 RU C18 159.585 6.968 +LSI C13 RU C19 159.585 6.968 +LSI C12 RU C14 64.366 3.069 +LSI C12 RU C15 64.366 3.069 +LSI C12 RU C20 159.585 6.968 +LSI C12 RU C11 38.456 3.598 +LSI C12 RU C16 126.204 5.731 +LSI C12 RU C17 112.144 3.895 +LSI C12 RU C18 126.204 5.731 +LSI C12 RU C19 159.585 6.968 +LSI C14 RU C15 38.456 3.598 +LSI C14 RU C20 112.144 3.895 +LSI C14 RU C11 64.366 3.069 +LSI C14 RU C16 126.204 5.731 +LSI C14 RU C17 159.585 6.968 +LSI C14 RU C18 159.585 6.968 +LSI C14 RU C19 126.204 5.731 +LSI C15 RU C20 126.204 5.731 +LSI C15 RU C11 38.456 3.598 +LSI C15 RU C16 159.585 6.968 +LSI C15 RU C17 159.585 6.968 +LSI C15 RU C18 126.204 5.731 +LSI C15 RU C19 112.144 3.895 +LSI C20 RU C11 159.585 6.968 +LSI C20 RU C16 38.456 3.598 +LSI C20 RU C17 64.366 3.069 +LSI C20 RU C18 64.366 3.069 +LSI C20 RU C19 38.456 3.598 +LSI C11 RU C16 159.585 6.968 +LSI C11 RU C17 126.204 5.731 +LSI C11 RU C18 112.144 3.895 +LSI C11 RU C19 126.204 5.731 +LSI C16 RU C17 38.456 3.598 +LSI C16 RU C18 64.366 3.069 +LSI C16 RU C19 64.366 3.069 +LSI C17 RU C18 38.456 3.598 +LSI C17 RU C19 64.366 3.069 +LSI C18 RU C19 38.456 3.598 loop_ _chem_comp_tor.comp_id @@ -400,41 +429,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LSI var_1 O28 C24 C18 C19 176.461 20.000 3 -LSI var_2 C24 C18 C17 RU 112.272 20.000 3 -LSI var_3 C24 C18 C19 C20 -176.687 20.000 3 -LSI var_4 C18 C19 C20 RU 61.897 20.000 3 -LSI var_5 C19 C20 C16 RU 61.824 20.000 3 -LSI var_6 C20 C16 C17 C18 -0.452 20.000 3 -LSI var_7 C19 C20 RU C15 34.527 20.000 3 -LSI var_8 C20 RU C11 C15 -178.281 20.000 3 -LSI var_9 C20 RU C12 C13 102.588 20.000 3 -LSI var_10 C20 RU C13 C14 144.631 20.000 3 -LSI var_11 C20 RU C14 C15 -177.912 20.000 3 -LSI var_12 C20 RU C17 C18 78.891 20.000 3 -LSI var_13 C20 RU C18 C24 157.224 20.000 3 -LSI var_14 C20 RU C19 C18 -116.488 20.000 3 -LSI var_15 C20 RU C15 C11 65.032 20.000 3 -LSI var_16 RU C15 C14 C13 -63.405 20.000 3 -LSI var_17 C15 C14 C13 C12 -0.361 20.000 3 -LSI var_18 C14 C13 C12 RU 61.616 20.000 3 -LSI var_19 C15 C11 C12 C13 -0.179 20.000 3 -LSI var_20 O28 C24 C25 C26 -12.815 20.000 3 -LSI var_21 C24 C25 C26 C27 -64.679 20.000 3 -LSI var_22 C25 C26 C27 N30 129.588 20.000 3 -LSI var_23 C26 C27 N30 C31 -174.020 20.000 2 -LSI var_24 C27 N30 C31 C34 62.912 20.000 3 -LSI var_25 N30 C31 C34 N33 145.423 20.000 3 -LSI var_26 C31 C34 S49 C1 145.582 20.000 3 -LSI var_27 C31 C34 N33 C51 -167.832 20.000 3 -LSI var_28 C34 N33 C32 O67 -172.863 20.000 2 -LSI var_29 N33 C32 C31 N30 -148.523 20.000 3 -LSI var_30 C34 N33 C51 C50 19.021 20.000 2 -LSI var_31 N33 C51 C63 O65 -139.352 20.000 3 -LSI var_32 N33 C51 C50 C1 6.149 20.000 3 -LSI var_33 C51 C50 C52 H3 180.000 20.000 3 -LSI var_34 C51 C50 C1 S49 12.692 20.000 3 -LSI var_35 C50 C1 S49 C34 -42.722 20.000 3 +LSI sp2_sp2_49 C26 C27 N30 C31 180.000 5.0 2 +LSI sp2_sp2_52 O29 C27 N30 H7 180.000 5.0 2 +LSI sp2_sp3_32 N30 C27 C26 C25 120.000 20.0 6 +LSI sp3_sp3_16 C24 C25 C26 C27 180.000 10.0 3 +LSI sp2_sp3_38 O28 C24 C25 C26 120.000 20.0 6 +LSI sp2_sp2_53 C17 C18 C24 C25 180.000 5.0 2 +LSI sp2_sp2_56 C19 C18 C24 O28 180.000 5.0 2 +LSI sp2_sp2_41 C31 C32 N33 C34 0.000 5.0 1 +LSI sp2_sp2_44 O67 C32 N33 C51 0.000 5.0 1 +LSI sp2_sp3_11 O67 C32 C31 N30 -60.000 20.0 6 +LSI const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 +LSI const_sp2_sp2_4 H14 C11 C12 H15 0.000 0.0 1 +LSI const_57 C12 C11 C15 C14 0.000 0.0 1 +LSI const_60 H14 C11 C15 H18 0.000 0.0 1 +LSI const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +LSI const_sp2_sp2_8 H15 C12 C13 H16 0.000 0.0 1 +LSI const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +LSI const_12 H16 C13 C14 H17 0.000 0.0 1 +LSI const_13 C13 C14 C15 C11 0.000 0.0 1 +LSI const_16 H17 C14 C15 H18 0.000 0.0 1 +LSI const_17 C20 C16 C17 C18 0.000 0.0 1 +LSI const_20 H19 C16 C17 H20 0.000 0.0 1 +LSI const_61 C17 C16 C20 C19 0.000 0.0 1 +LSI const_64 H19 C16 C20 H22 0.000 0.0 1 +LSI const_21 C16 C17 C18 C19 0.000 0.0 1 +LSI const_24 H20 C17 C18 C24 0.000 0.0 1 +LSI const_25 C17 C18 C19 C20 0.000 0.0 1 +LSI const_28 C24 C18 C19 H21 0.000 0.0 1 +LSI const_29 C18 C19 C20 C16 0.000 0.0 1 +LSI const_32 H21 C19 C20 H22 0.000 0.0 1 +LSI sp2_sp3_19 C27 N30 C31 C32 0.000 20.0 6 +LSI sp3_sp3_11 N30 C31 C34 S49 -60.000 10.0 3 +LSI sp2_sp3_13 C32 N33 C34 C31 0.000 20.0 6 +LSI sp3_sp3_2 C31 C34 S49 C1 -60.000 10.0 3 +LSI sp3_sp3_4 C50 C1 S49 C34 -60.000 10.0 3 +LSI sp2_sp3_4 C52 C50 C1 S49 180.000 20.0 6 +LSI sp2_sp3_25 C51 C50 C52 H3 150.000 20.0 6 +LSI sp2_sp2_33 C1 C50 C51 N33 0.000 5.0 1 +LSI sp2_sp2_36 C52 C50 C51 C63 0.000 5.0 1 +LSI sp2_sp2_37 C50 C51 N33 C34 0.000 5.0 1 +LSI sp2_sp2_40 C63 C51 N33 C32 0.000 5.0 1 +LSI sp2_sp2_45 C50 C51 C63 O65 180.000 5.0 2 +LSI sp2_sp2_48 N33 C51 C63 O64 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -444,44 +481,106 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -LSI chir_01 C31 C32 C34 N30 positiv -LSI chir_02 C34 C31 S49 N33 negativ +LSI chir_1 C31 N30 C34 C32 negative +LSI chir_2 C34 S49 N33 C31 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LSI plan-1 C32 0.020 -LSI plan-1 O67 0.020 -LSI plan-1 C31 0.020 -LSI plan-1 N33 0.020 -LSI plan-2 C50 0.020 -LSI plan-2 C52 0.020 -LSI plan-2 C51 0.020 -LSI plan-2 C1 0.020 -LSI plan-3 C51 0.020 -LSI plan-3 C50 0.020 -LSI plan-3 C63 0.020 -LSI plan-3 N33 0.020 -LSI plan-4 C63 0.020 -LSI plan-4 C51 0.020 -LSI plan-4 O65 0.020 -LSI plan-4 O64 0.020 -LSI plan-5 N33 0.020 -LSI plan-5 C32 0.020 -LSI plan-5 C34 0.020 -LSI plan-5 C51 0.020 -LSI plan-6 N30 0.020 -LSI plan-6 C31 0.020 -LSI plan-6 C27 0.020 -LSI plan-6 H7 0.020 -LSI plan-7 C27 0.020 -LSI plan-7 N30 0.020 -LSI plan-7 O29 0.020 -LSI plan-7 C26 0.020 -LSI plan-7 H7 0.020 -LSI plan-8 C24 0.020 -LSI plan-8 C25 0.020 -LSI plan-8 O28 0.020 -LSI plan-8 C18 0.020 +LSI plan-1 C11 0.020 +LSI plan-1 C12 0.020 +LSI plan-1 C13 0.020 +LSI plan-1 C14 0.020 +LSI plan-1 C15 0.020 +LSI plan-1 H14 0.020 +LSI plan-1 H15 0.020 +LSI plan-1 H16 0.020 +LSI plan-1 H17 0.020 +LSI plan-1 H18 0.020 +LSI plan-2 C16 0.020 +LSI plan-2 C17 0.020 +LSI plan-2 C18 0.020 +LSI plan-2 C19 0.020 +LSI plan-2 C20 0.020 +LSI plan-2 C24 0.020 +LSI plan-2 H19 0.020 +LSI plan-2 H20 0.020 +LSI plan-2 H21 0.020 +LSI plan-2 H22 0.020 +LSI plan-3 C31 0.020 +LSI plan-3 C32 0.020 +LSI plan-3 N33 0.020 +LSI plan-3 O67 0.020 +LSI plan-4 C1 0.020 +LSI plan-4 C50 0.020 +LSI plan-4 C51 0.020 +LSI plan-4 C52 0.020 +LSI plan-5 C50 0.020 +LSI plan-5 C51 0.020 +LSI plan-5 C63 0.020 +LSI plan-5 N33 0.020 +LSI plan-6 C51 0.020 +LSI plan-6 C63 0.020 +LSI plan-6 O64 0.020 +LSI plan-6 O65 0.020 +LSI plan-7 C32 0.020 +LSI plan-7 C34 0.020 +LSI plan-7 C51 0.020 +LSI plan-7 N33 0.020 +LSI plan-8 C27 0.020 +LSI plan-8 C31 0.020 +LSI plan-8 H7 0.020 +LSI plan-8 N30 0.020 +LSI plan-9 C26 0.020 +LSI plan-9 C27 0.020 +LSI plan-9 N30 0.020 +LSI plan-9 O29 0.020 +LSI plan-10 C18 0.020 +LSI plan-10 C24 0.020 +LSI plan-10 C25 0.020 +LSI plan-10 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LSI ring-1 C34 NO +LSI ring-1 S49 NO +LSI ring-1 C50 NO +LSI ring-1 C51 NO +LSI ring-1 N33 NO +LSI ring-1 C1 NO +LSI ring-2 C32 NO +LSI ring-2 C31 NO +LSI ring-2 C34 NO +LSI ring-2 N33 NO +LSI ring-3 C11 YES +LSI ring-3 C12 YES +LSI ring-3 C13 YES +LSI ring-3 C14 YES +LSI ring-3 C15 YES +LSI ring-4 C16 YES +LSI ring-4 C17 YES +LSI ring-4 C18 YES +LSI ring-4 C19 YES +LSI ring-4 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LSI acedrg 290 "dictionary generator" +LSI acedrg_database 12 "data source" +LSI rdkit 2019.09.1 "Chemoinformatics tool" +LSI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LSI servalcat 0.4.62 'optimization tool' diff --git a/l/LVQ.cif b/l/LVQ.cif new file mode 100644 index 0000000000..23a2bfc479 --- /dev/null +++ b/l/LVQ.cif @@ -0,0 +1,791 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LVQ LVQ "octa-anionic calixarene" NON-POLYMER 103 68 . + +data_comp_LVQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LVQ NA NA NA NA 1.00 -9.627 -9.981 3.423 +LVQ O26 O26 O O 0 -9.304 -1.887 3.002 +LVQ S3 S3 S S3 0 -10.555 -2.405 2.510 +LVQ O25 O25 O O 0 -10.714 -2.269 1.085 +LVQ O24 O24 O OH1 0 -11.695 -1.770 3.224 +LVQ C26 C26 C CR6 0 -10.608 -4.144 2.897 +LVQ C27 C27 C CR16 0 -9.967 -4.614 4.019 +LVQ C22 C22 C CR6 0 -10.001 -5.964 4.359 +LVQ C21 C21 C CH2 0 -9.189 -6.417 5.571 +LVQ C23 C23 C CR6 0 -10.704 -6.843 3.515 +LVQ O21 O21 O O 0 -10.782 -8.194 3.862 +LVQ C28 C28 C CH2 0 -11.945 -8.654 4.567 +LVQ C29 C29 C C 0 -12.049 -8.274 6.035 +LVQ O22 O22 O O 0 -11.726 -9.136 6.883 +LVQ O23 O23 O OC -1 -12.460 -7.121 6.292 +LVQ O32 O32 O O 0 -9.993 -11.108 5.337 +LVQ C39 C39 C C 0 -9.100 -10.847 6.089 +LVQ O33 O33 O O 0 -8.884 -11.467 7.250 +LVQ AS AS AS AS 1 -8.993 -13.171 7.359 +LVQ C2 C2 C CH3 0 -10.831 -13.635 7.523 +LVQ C1 C1 C CH3 0 -8.207 -14.049 5.867 +LVQ O1 O1 O OH1 0 -8.213 -13.649 8.810 +LVQ C38 C38 C CH2 0 -8.063 -9.766 5.913 +LVQ O12 O12 O OC -1 -10.888 -11.901 3.204 +LVQ C19 C19 C C 0 -11.793 -11.564 2.413 +LVQ O13 O13 O O 0 -13.005 -11.851 2.537 +LVQ C18 C18 C CH2 0 -11.402 -10.741 1.196 +LVQ O01 O01 O O 0 -7.823 -10.448 2.306 +LVQ C08 C08 C CH2 0 -7.805 -11.859 2.558 +LVQ C09 C09 C C 0 -6.557 -12.600 2.103 +LVQ O02 O02 O O 0 -6.542 -13.027 0.927 +LVQ O03 O03 O OC -1 -5.633 -12.734 2.937 +LVQ C03 C03 C CR6 0 -6.867 -9.841 1.491 +LVQ C04 C04 C CR6 0 -5.681 -9.361 2.071 +LVQ C31 C31 C CH2 0 -5.425 -9.369 3.576 +LVQ O31 O31 O O 0 -8.137 -9.024 4.691 +LVQ C33 C33 C CR6 0 -7.300 -7.908 4.611 +LVQ C32 C32 C CR6 0 -5.984 -8.061 4.133 +LVQ C37 C37 C CR16 0 -5.165 -6.937 4.097 +LVQ C34 C34 C CR6 0 -7.763 -6.663 5.078 +LVQ C35 C35 C CR16 0 -6.894 -5.577 5.016 +LVQ C36 C36 C CR6 0 -5.617 -5.710 4.524 +LVQ S4 S4 S S3 0 -4.534 -4.295 4.477 +LVQ O35 O35 O O 0 -3.563 -4.518 3.437 +LVQ O34 O34 O O 0 -5.353 -3.130 4.259 +LVQ O36 O36 O OH1 0 -3.866 -4.218 5.804 +LVQ C25 C25 C CR16 0 -11.316 -5.007 2.094 +LVQ C24 C24 C CR6 0 -11.389 -6.368 2.379 +LVQ C11 C11 C CH2 0 -12.125 -7.262 1.381 +LVQ C12 C12 C CR6 0 -11.102 -7.645 0.311 +LVQ C13 C13 C CR6 0 -10.276 -8.783 0.389 +LVQ O11 O11 O O 0 -10.462 -9.689 1.436 +LVQ C17 C17 C CR16 0 -10.918 -6.775 -0.760 +LVQ C16 C16 C CR6 0 -9.970 -7.021 -1.725 +LVQ S2 S2 S S3 0 -9.778 -5.892 -3.088 +LVQ O14 O14 O O 0 -8.395 -5.922 -3.486 +LVQ O15 O15 O O 0 -10.708 -6.306 -4.106 +LVQ O16 O16 O OH1 0 -10.121 -4.528 -2.596 +LVQ C15 C15 C CR16 0 -9.189 -8.151 -1.655 +LVQ C14 C14 C CR6 0 -9.321 -9.058 -0.609 +LVQ C01 C01 C CH2 0 -8.366 -10.251 -0.573 +LVQ C02 C02 C CR6 0 -7.078 -9.784 0.103 +LVQ C07 C07 C CR16 0 -6.090 -9.197 -0.683 +LVQ C06 C06 C CR6 0 -4.930 -8.709 -0.125 +LVQ C05 C05 C CR16 0 -4.730 -8.787 1.234 +LVQ S1 S1 S S3 0 -3.678 -7.972 -1.157 +LVQ O06 O06 O O 0 -3.950 -6.559 -1.210 +LVQ O05 O05 O O 0 -2.400 -8.306 -0.583 +LVQ O04 O04 O OH1 0 -3.768 -8.578 -2.516 +LVQ H35 H35 H H 0 -11.635 -1.931 4.039 +LVQ H1 H1 H H 0 -9.487 -4.017 4.562 +LVQ H2 H2 H H 0 -9.564 -7.233 5.955 +LVQ H3 H3 H H 0 -9.193 -5.718 6.263 +LVQ H4 H4 H H 0 -11.996 -9.625 4.504 +LVQ H5 H5 H H 0 -12.738 -8.304 4.119 +LVQ H8 H8 H H 0 -11.315 -13.315 6.742 +LVQ H9 H9 H H 0 -11.198 -13.222 8.325 +LVQ H10 H10 H H 0 -10.916 -14.602 7.586 +LVQ H11 H11 H H 0 -8.291 -15.012 5.979 +LVQ H12 H12 H H 0 -7.266 -13.808 5.811 +LVQ H13 H13 H H 0 -8.664 -13.774 5.054 +LVQ H14 H14 H H 0 -8.241 -14.489 8.910 +LVQ H15 H15 H H 0 -7.179 -10.176 5.975 +LVQ H16 H16 H H 0 -8.144 -9.143 6.661 +LVQ H17 H17 H H 0 -12.215 -10.353 0.815 +LVQ H18 H18 H H 0 -11.030 -11.346 0.525 +LVQ H19 H19 H H 0 -8.572 -12.265 2.110 +LVQ H20 H20 H H 0 -7.912 -12.013 3.517 +LVQ H22 H22 H H 0 -4.458 -9.426 3.753 +LVQ H23 H23 H H 0 -5.858 -10.140 3.996 +LVQ H24 H24 H H 0 -4.290 -7.018 3.765 +LVQ H25 H25 H H 0 -7.193 -4.734 5.305 +LVQ H37 H37 H H 0 -3.469 -4.935 5.955 +LVQ H26 H26 H H 0 -11.752 -4.675 1.330 +LVQ H27 H27 H H 0 -12.874 -6.771 0.973 +LVQ H28 H28 H H 0 -12.482 -8.060 1.818 +LVQ H29 H29 H H 0 -11.447 -6.000 -0.818 +LVQ H38 H38 H H 0 -9.627 -4.333 -1.955 +LVQ H30 H30 H H 0 -8.545 -8.309 -2.321 +LVQ H31 H31 H H 0 -8.174 -10.555 -1.489 +LVQ H32 H32 H H 0 -8.762 -10.998 -0.082 +LVQ H33 H33 H H 0 -6.220 -9.134 -1.611 +LVQ H34 H34 H H 0 -3.936 -8.447 1.605 +LVQ H39 H39 H H 0 -4.440 -8.284 -2.910 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LVQ O26 O(SC[6a]OO) +LVQ S3 S(C[6a]C[6a]2)(OH)(O)2 +LVQ O25 O(SC[6a]OO) +LVQ O24 O(SC[6a]OO)(H) +LVQ C26 C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>} +LVQ C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C21 C(C[6a]C[6a]2)2(H)2 +LVQ C23 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +LVQ O21 O(C[6a]C[6a]2)(CCHH) +LVQ C28 C(OC[6a])(COO)(H)2 +LVQ C29 C(CHHO)(O)2 +LVQ O22 O(CCO) +LVQ O23 O(CCO) +LVQ O32 O(CCO) +LVQ C39 C(CHHO)(OAs)(O) +LVQ O33 O(AsCCO)(CCO) +LVQ AS As(CH3)2(OC)(OH) +LVQ C2 C(AsCOO)(H)3 +LVQ C1 C(AsCOO)(H)3 +LVQ O1 O(AsCCO)(H) +LVQ C38 C(OC[6a])(COO)(H)2 +LVQ O12 O(CCO) +LVQ C19 C(CHHO)(O)2 +LVQ O13 O(CCO) +LVQ C18 C(OC[6a])(COO)(H)2 +LVQ O01 O(C[6a]C[6a]2)(CCHH) +LVQ C08 C(OC[6a])(COO)(H)2 +LVQ C09 C(CHHO)(O)2 +LVQ O02 O(CCO) +LVQ O03 O(CCO) +LVQ C03 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +LVQ C04 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C31 C(C[6a]C[6a]2)2(H)2 +LVQ O31 O(C[6a]C[6a]2)(CCHH) +LVQ C33 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +LVQ C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C37 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C34 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C35 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C36 C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>} +LVQ S4 S(C[6a]C[6a]2)(OH)(O)2 +LVQ O35 O(SC[6a]OO) +LVQ O34 O(SC[6a]OO) +LVQ O36 O(SC[6a]OO)(H) +LVQ C25 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C11 C(C[6a]C[6a]2)2(H)2 +LVQ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C13 C[6a](C[6a]C[6a]C)2(OC){1|C<3>,2|H<1>} +LVQ O11 O(C[6a]C[6a]2)(CCHH) +LVQ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C16 C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>} +LVQ S2 S(C[6a]C[6a]2)(OH)(O)2 +LVQ O14 O(SC[6a]OO) +LVQ O15 O(SC[6a]OO) +LVQ O16 O(SC[6a]OO)(H) +LVQ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C01 C(C[6a]C[6a]2)2(H)2 +LVQ C02 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<4>} +LVQ C07 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ C06 C[6a](C[6a]C[6a]H)2(SO3){1|C<3>,2|C<4>} +LVQ C05 C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>} +LVQ S1 S(C[6a]C[6a]2)(OH)(O)2 +LVQ O06 O(SC[6a]OO) +LVQ O05 O(SC[6a]OO) +LVQ O04 O(SC[6a]OO)(H) +LVQ H35 H(OS) +LVQ H1 H(C[6a]C[6a]2) +LVQ H2 H(CC[6a]2H) +LVQ H3 H(CC[6a]2H) +LVQ H4 H(CCHO) +LVQ H5 H(CCHO) +LVQ H8 H(CAsHH) +LVQ H9 H(CAsHH) +LVQ H10 H(CAsHH) +LVQ H11 H(CAsHH) +LVQ H12 H(CAsHH) +LVQ H13 H(CAsHH) +LVQ H14 H(OAs) +LVQ H15 H(CCHO) +LVQ H16 H(CCHO) +LVQ H17 H(CCHO) +LVQ H18 H(CCHO) +LVQ H19 H(CCHO) +LVQ H20 H(CCHO) +LVQ H22 H(CC[6a]2H) +LVQ H23 H(CC[6a]2H) +LVQ H24 H(C[6a]C[6a]2) +LVQ H25 H(C[6a]C[6a]2) +LVQ H37 H(OS) +LVQ H26 H(C[6a]C[6a]2) +LVQ H27 H(CC[6a]2H) +LVQ H28 H(CC[6a]2H) +LVQ H29 H(C[6a]C[6a]2) +LVQ H38 H(OS) +LVQ H30 H(C[6a]C[6a]2) +LVQ H31 H(CC[6a]2H) +LVQ H32 H(CC[6a]2H) +LVQ H33 H(C[6a]C[6a]2) +LVQ H34 H(C[6a]C[6a]2) +LVQ H39 H(OS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LVQ O21 NA SING n 2.43 0.09 2.43 0.09 +LVQ NA O32 SING n 2.43 0.09 2.43 0.09 +LVQ NA O12 SING n 2.43 0.09 2.43 0.09 +LVQ NA O01 SING n 2.43 0.09 2.43 0.09 +LVQ NA O31 SING n 2.43 0.09 2.43 0.09 +LVQ NA O11 SING n 2.43 0.09 2.43 0.09 +LVQ O26 S3 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S3 O25 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S3 O24 SINGLE n 1.488 0.0200 1.488 0.0200 +LVQ S3 C26 SINGLE n 1.773 0.0160 1.773 0.0160 +LVQ C26 C27 DOUBLE y 1.376 0.0100 1.376 0.0100 +LVQ C26 C25 SINGLE y 1.376 0.0100 1.376 0.0100 +LVQ C27 C22 SINGLE y 1.390 0.0100 1.390 0.0100 +LVQ C22 C21 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C22 C23 DOUBLE y 1.397 0.0100 1.397 0.0100 +LVQ C21 C34 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C23 O21 SINGLE n 1.391 0.0100 1.391 0.0100 +LVQ C23 C24 SINGLE y 1.397 0.0100 1.397 0.0100 +LVQ O21 C28 SINGLE n 1.419 0.0106 1.419 0.0106 +LVQ C28 C29 SINGLE n 1.519 0.0100 1.519 0.0100 +LVQ C29 O22 DOUBLE n 1.251 0.0143 1.251 0.0143 +LVQ C29 O23 SINGLE n 1.251 0.0143 1.251 0.0143 +LVQ O32 C39 DOUBLE n 1.197 0.0106 1.197 0.0106 +LVQ C39 O33 SINGLE n 1.331 0.0149 1.331 0.0149 +LVQ C39 C38 SINGLE n 1.506 0.0155 1.506 0.0155 +LVQ O33 AS SINGLE n 1.706 0.0136 1.706 0.0136 +LVQ AS C2 SINGLE n 1.901 0.0100 1.901 0.0100 +LVQ AS C1 SINGLE n 1.901 0.0100 1.901 0.0100 +LVQ AS O1 SINGLE n 1.710 0.0171 1.710 0.0171 +LVQ C38 O31 SINGLE n 1.419 0.0106 1.419 0.0106 +LVQ O12 C19 SINGLE n 1.251 0.0143 1.251 0.0143 +LVQ C19 O13 DOUBLE n 1.251 0.0143 1.251 0.0143 +LVQ C19 C18 SINGLE n 1.519 0.0100 1.519 0.0100 +LVQ C18 O11 SINGLE n 1.419 0.0106 1.419 0.0106 +LVQ O01 C08 SINGLE n 1.419 0.0106 1.419 0.0106 +LVQ O01 C03 SINGLE n 1.391 0.0100 1.391 0.0100 +LVQ C08 C09 SINGLE n 1.519 0.0100 1.519 0.0100 +LVQ C09 O02 DOUBLE n 1.251 0.0143 1.251 0.0143 +LVQ C09 O03 SINGLE n 1.251 0.0143 1.251 0.0143 +LVQ C03 C04 DOUBLE y 1.397 0.0100 1.397 0.0100 +LVQ C03 C02 SINGLE y 1.397 0.0100 1.397 0.0100 +LVQ C04 C31 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C04 C05 SINGLE y 1.390 0.0100 1.390 0.0100 +LVQ C31 C32 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ O31 C33 SINGLE n 1.391 0.0100 1.391 0.0100 +LVQ C33 C32 SINGLE y 1.397 0.0100 1.397 0.0100 +LVQ C33 C34 DOUBLE y 1.397 0.0100 1.397 0.0100 +LVQ C32 C37 DOUBLE y 1.390 0.0100 1.390 0.0100 +LVQ C37 C36 SINGLE y 1.376 0.0100 1.376 0.0100 +LVQ C34 C35 SINGLE y 1.390 0.0100 1.390 0.0100 +LVQ C35 C36 DOUBLE y 1.376 0.0100 1.376 0.0100 +LVQ C36 S4 SINGLE n 1.773 0.0160 1.773 0.0160 +LVQ S4 O35 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S4 O34 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S4 O36 SINGLE n 1.488 0.0200 1.488 0.0200 +LVQ C25 C24 DOUBLE y 1.390 0.0100 1.390 0.0100 +LVQ C24 C11 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C11 C12 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C12 C13 SINGLE y 1.397 0.0100 1.397 0.0100 +LVQ C12 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +LVQ C13 O11 SINGLE n 1.391 0.0100 1.391 0.0100 +LVQ C13 C14 DOUBLE y 1.397 0.0100 1.397 0.0100 +LVQ C17 C16 SINGLE y 1.376 0.0100 1.376 0.0100 +LVQ C16 S2 SINGLE n 1.773 0.0160 1.773 0.0160 +LVQ C16 C15 DOUBLE y 1.376 0.0100 1.376 0.0100 +LVQ S2 O14 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S2 O15 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S2 O16 SINGLE n 1.488 0.0200 1.488 0.0200 +LVQ C15 C14 SINGLE y 1.390 0.0100 1.390 0.0100 +LVQ C14 C01 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C01 C02 SINGLE n 1.518 0.0100 1.518 0.0100 +LVQ C02 C07 DOUBLE y 1.390 0.0100 1.390 0.0100 +LVQ C07 C06 SINGLE y 1.376 0.0100 1.376 0.0100 +LVQ C06 C05 DOUBLE y 1.376 0.0100 1.376 0.0100 +LVQ C06 S1 SINGLE n 1.773 0.0160 1.773 0.0160 +LVQ S1 O06 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S1 O05 DOUBLE n 1.440 0.0100 1.440 0.0100 +LVQ S1 O04 SINGLE n 1.488 0.0200 1.488 0.0200 +LVQ O24 H35 SINGLE n 0.972 0.0180 0.833 0.0149 +LVQ C27 H1 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C21 H2 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C21 H3 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C28 H4 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C28 H5 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C2 H8 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C2 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C2 H10 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C1 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C1 H12 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ C1 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +LVQ O1 H14 SINGLE n 0.972 0.0180 0.846 0.0200 +LVQ C38 H15 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C38 H16 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C18 H17 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C18 H18 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C08 H19 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C08 H20 SINGLE n 1.092 0.0100 0.977 0.0130 +LVQ C31 H22 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C31 H23 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C37 H24 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C35 H25 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ O36 H37 SINGLE n 0.972 0.0180 0.833 0.0149 +LVQ C25 H26 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C11 H27 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C11 H28 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C17 H29 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ O16 H38 SINGLE n 0.972 0.0180 0.833 0.0149 +LVQ C15 H30 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C01 H31 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C01 H32 SINGLE n 1.092 0.0100 0.983 0.0145 +LVQ C07 H33 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ C05 H34 SINGLE n 1.085 0.0150 0.940 0.0104 +LVQ O04 H39 SINGLE n 0.972 0.0180 0.833 0.0149 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LVQ NA O32 C39 109.47 5.0 +LVQ NA O12 C19 109.47 5.0 +LVQ O26 S3 O25 114.719 3.00 +LVQ O26 S3 O24 110.414 3.00 +LVQ O26 S3 C26 106.927 1.50 +LVQ O25 S3 O24 110.414 3.00 +LVQ O25 S3 C26 106.927 1.50 +LVQ O24 S3 C26 106.979 1.59 +LVQ S3 O24 H35 109.388 1.50 +LVQ S3 C26 C27 119.857 1.50 +LVQ S3 C26 C25 119.857 1.50 +LVQ C27 C26 C25 120.286 1.50 +LVQ C26 C27 C22 120.449 1.50 +LVQ C26 C27 H1 119.805 1.50 +LVQ C22 C27 H1 119.746 1.50 +LVQ C27 C22 C21 119.932 1.68 +LVQ C27 C22 C23 118.534 1.50 +LVQ C21 C22 C23 121.534 1.54 +LVQ C22 C21 C34 112.635 3.00 +LVQ C22 C21 H2 109.032 1.50 +LVQ C22 C21 H3 109.032 1.50 +LVQ C34 C21 H2 109.032 1.50 +LVQ C34 C21 H3 109.032 1.50 +LVQ H2 C21 H3 107.761 1.50 +LVQ C22 C23 O21 119.127 1.50 +LVQ C22 C23 C24 121.747 1.50 +LVQ O21 C23 C24 119.127 1.50 +LVQ C23 O21 C28 115.040 3.00 +LVQ O21 C28 C29 111.537 3.00 +LVQ O21 C28 H4 109.522 1.50 +LVQ O21 C28 H5 109.522 1.50 +LVQ C29 C28 H4 109.297 1.50 +LVQ C29 C28 H5 109.297 1.50 +LVQ H4 C28 H5 108.091 1.50 +LVQ C28 C29 O22 117.214 3.00 +LVQ C28 C29 O23 117.214 3.00 +LVQ O22 C29 O23 125.571 1.50 +LVQ O32 C39 O33 124.578 3.00 +LVQ O32 C39 C38 124.517 3.00 +LVQ O33 C39 C38 110.905 3.00 +LVQ C39 O33 AS 117.018 3.00 +LVQ O33 AS C2 105.285 3.00 +LVQ O33 AS C1 105.285 3.00 +LVQ O33 AS O1 105.503 3.00 +LVQ C2 AS C1 109.379 1.50 +LVQ C2 AS O1 105.285 3.00 +LVQ C1 AS O1 105.285 3.00 +LVQ AS C2 H8 109.467 1.50 +LVQ AS C2 H9 109.467 1.50 +LVQ AS C2 H10 109.467 1.50 +LVQ H8 C2 H9 109.697 1.50 +LVQ H8 C2 H10 109.697 1.50 +LVQ H9 C2 H10 109.697 1.50 +LVQ AS C1 H11 109.467 1.50 +LVQ AS C1 H12 109.467 1.50 +LVQ AS C1 H13 109.467 1.50 +LVQ H11 C1 H12 109.697 1.50 +LVQ H11 C1 H13 109.697 1.50 +LVQ H12 C1 H13 109.697 1.50 +LVQ AS O1 H14 111.237 3.00 +LVQ C39 C38 O31 110.599 3.00 +LVQ C39 C38 H15 109.457 1.50 +LVQ C39 C38 H16 109.457 1.50 +LVQ O31 C38 H15 109.522 1.50 +LVQ O31 C38 H16 109.522 1.50 +LVQ H15 C38 H16 108.091 1.50 +LVQ O12 C19 O13 125.571 1.50 +LVQ O12 C19 C18 117.214 3.00 +LVQ O13 C19 C18 117.214 3.00 +LVQ C19 C18 O11 111.537 3.00 +LVQ C19 C18 H17 109.297 1.50 +LVQ C19 C18 H18 109.297 1.50 +LVQ O11 C18 H17 109.522 1.50 +LVQ O11 C18 H18 109.522 1.50 +LVQ H17 C18 H18 108.091 1.50 +LVQ C08 O01 C03 115.040 3.00 +LVQ O01 C08 C09 111.537 3.00 +LVQ O01 C08 H19 109.522 1.50 +LVQ O01 C08 H20 109.522 1.50 +LVQ C09 C08 H19 109.297 1.50 +LVQ C09 C08 H20 109.297 1.50 +LVQ H19 C08 H20 108.091 1.50 +LVQ C08 C09 O02 117.214 3.00 +LVQ C08 C09 O03 117.214 3.00 +LVQ O02 C09 O03 125.571 1.50 +LVQ O01 C03 C04 119.127 1.50 +LVQ O01 C03 C02 119.127 1.50 +LVQ C04 C03 C02 121.747 1.50 +LVQ C03 C04 C31 121.534 1.54 +LVQ C03 C04 C05 118.534 1.50 +LVQ C31 C04 C05 119.932 1.68 +LVQ C04 C31 C32 112.635 3.00 +LVQ C04 C31 H22 109.032 1.50 +LVQ C04 C31 H23 109.032 1.50 +LVQ C32 C31 H22 109.032 1.50 +LVQ C32 C31 H23 109.032 1.50 +LVQ H22 C31 H23 107.761 1.50 +LVQ C38 O31 C33 115.040 3.00 +LVQ O31 C33 C32 119.127 1.50 +LVQ O31 C33 C34 119.127 1.50 +LVQ C32 C33 C34 121.747 1.50 +LVQ C31 C32 C33 121.534 1.54 +LVQ C31 C32 C37 119.932 1.68 +LVQ C33 C32 C37 118.534 1.50 +LVQ C32 C37 C36 120.449 1.50 +LVQ C32 C37 H24 119.746 1.50 +LVQ C36 C37 H24 119.805 1.50 +LVQ C21 C34 C33 121.534 1.54 +LVQ C21 C34 C35 119.932 1.68 +LVQ C33 C34 C35 118.534 1.50 +LVQ C34 C35 C36 120.449 1.50 +LVQ C34 C35 H25 119.746 1.50 +LVQ C36 C35 H25 119.805 1.50 +LVQ C37 C36 C35 120.286 1.50 +LVQ C37 C36 S4 119.857 1.50 +LVQ C35 C36 S4 119.857 1.50 +LVQ C36 S4 O35 106.927 1.50 +LVQ C36 S4 O34 106.927 1.50 +LVQ C36 S4 O36 106.979 1.59 +LVQ O35 S4 O34 114.719 3.00 +LVQ O35 S4 O36 110.414 3.00 +LVQ O34 S4 O36 110.414 3.00 +LVQ S4 O36 H37 109.388 1.50 +LVQ C26 C25 C24 120.449 1.50 +LVQ C26 C25 H26 119.805 1.50 +LVQ C24 C25 H26 119.746 1.50 +LVQ C23 C24 C25 118.534 1.50 +LVQ C23 C24 C11 121.534 1.54 +LVQ C25 C24 C11 119.932 1.68 +LVQ C24 C11 C12 112.635 3.00 +LVQ C24 C11 H27 109.032 1.50 +LVQ C24 C11 H28 109.032 1.50 +LVQ C12 C11 H27 109.032 1.50 +LVQ C12 C11 H28 109.032 1.50 +LVQ H27 C11 H28 107.761 1.50 +LVQ C11 C12 C13 121.534 1.54 +LVQ C11 C12 C17 119.932 1.68 +LVQ C13 C12 C17 118.534 1.50 +LVQ C12 C13 O11 119.127 1.50 +LVQ C12 C13 C14 121.747 1.50 +LVQ O11 C13 C14 119.127 1.50 +LVQ C18 O11 C13 115.040 3.00 +LVQ C12 C17 C16 120.449 1.50 +LVQ C12 C17 H29 119.746 1.50 +LVQ C16 C17 H29 119.805 1.50 +LVQ C17 C16 S2 119.857 1.50 +LVQ C17 C16 C15 120.286 1.50 +LVQ S2 C16 C15 119.857 1.50 +LVQ C16 S2 O14 106.927 1.50 +LVQ C16 S2 O15 106.927 1.50 +LVQ C16 S2 O16 106.979 1.59 +LVQ O14 S2 O15 114.719 3.00 +LVQ O14 S2 O16 110.414 3.00 +LVQ O15 S2 O16 110.414 3.00 +LVQ S2 O16 H38 109.388 1.50 +LVQ C16 C15 C14 120.449 1.50 +LVQ C16 C15 H30 119.805 1.50 +LVQ C14 C15 H30 119.746 1.50 +LVQ C13 C14 C15 118.534 1.50 +LVQ C13 C14 C01 121.534 1.54 +LVQ C15 C14 C01 119.932 1.68 +LVQ C14 C01 C02 112.635 3.00 +LVQ C14 C01 H31 109.032 1.50 +LVQ C14 C01 H32 109.032 1.50 +LVQ C02 C01 H31 109.032 1.50 +LVQ C02 C01 H32 109.032 1.50 +LVQ H31 C01 H32 107.761 1.50 +LVQ C03 C02 C01 121.534 1.54 +LVQ C03 C02 C07 118.534 1.50 +LVQ C01 C02 C07 119.932 1.68 +LVQ C02 C07 C06 120.449 1.50 +LVQ C02 C07 H33 119.746 1.50 +LVQ C06 C07 H33 119.805 1.50 +LVQ C07 C06 C05 120.286 1.50 +LVQ C07 C06 S1 119.857 1.50 +LVQ C05 C06 S1 119.857 1.50 +LVQ C04 C05 C06 120.449 1.50 +LVQ C04 C05 H34 119.746 1.50 +LVQ C06 C05 H34 119.805 1.50 +LVQ C06 S1 O06 106.927 1.50 +LVQ C06 S1 O05 106.927 1.50 +LVQ C06 S1 O04 106.979 1.59 +LVQ O06 S1 O05 114.719 3.00 +LVQ O06 S1 O04 110.414 3.00 +LVQ O05 S1 O04 110.414 3.00 +LVQ S1 O04 H39 109.388 1.50 +LVQ O32 NA O12 79.055 8.782 +LVQ O32 NA O01 133.532 12.472 +LVQ O32 NA O11 133.532 12.472 +LVQ O32 NA O31 84.443 10.008 +LVQ O32 NA O21 84.443 10.008 +LVQ O12 NA O01 84.443 10.008 +LVQ O12 NA O11 84.443 10.008 +LVQ O12 NA O31 133.532 12.472 +LVQ O12 NA O21 133.532 12.472 +LVQ O01 NA O11 84.443 10.008 +LVQ O01 NA O31 79.055 8.782 +LVQ O01 NA O21 133.532 12.472 +LVQ O11 NA O31 133.532 12.472 +LVQ O11 NA O21 79.055 8.782 +LVQ O31 NA O21 84.443 10.008 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +LVQ sp2_sp3_20 O22 C29 C28 O21 120.000 20.0 6 +LVQ sp2_sp2_87 O32 C39 O33 AS 180.000 5.0 2 +LVQ sp2_sp3_26 O32 C39 C38 O31 120.000 20.0 6 +LVQ sp3_sp3_7 C2 AS O33 C39 180.000 20.0 3 +LVQ sp3_sp3_13 O33 AS C2 H8 60.000 10.0 3 +LVQ sp3_sp3_19 O33 AS C1 H11 180.000 10.0 3 +LVQ sp3_sp3_28 O33 AS O1 H14 180.000 10.0 3 +LVQ sp3_sp3_2 H35 O24 S3 O26 -60.000 10.0 3 +LVQ sp2_sp3_1 C27 C26 S3 O26 150.000 20.0 6 +LVQ sp3_sp3_31 C39 C38 O31 C33 180.000 20.0 3 +LVQ sp2_sp3_32 O12 C19 C18 O11 120.000 20.0 6 +LVQ sp3_sp3_34 C19 C18 O11 C13 180.000 20.0 3 +LVQ sp3_sp3_37 C09 C08 O01 C03 180.000 20.0 3 +LVQ sp2_sp2_89 C04 C03 O01 C08 180.000 5.0 2 +LVQ sp2_sp3_38 O02 C09 C08 O01 120.000 20.0 6 +LVQ const_sp2_sp2_1 C02 C03 C04 C05 0.000 0.0 1 +LVQ const_sp2_sp2_4 O01 C03 C04 C31 0.000 0.0 1 +LVQ const_91 C07 C02 C03 C04 0.000 0.0 1 +LVQ const_94 C01 C02 C03 O01 0.000 0.0 1 +LVQ sp2_sp3_44 C03 C04 C31 C32 -90.000 20.0 6 +LVQ const_sp2_sp2_5 C03 C04 C05 C06 0.000 0.0 1 +LVQ const_sp2_sp2_8 C31 C04 C05 H34 0.000 0.0 1 +LVQ sp2_sp3_50 C33 C32 C31 C04 -90.000 20.0 6 +LVQ sp2_sp2_95 C32 C33 O31 C38 180.000 5.0 2 +LVQ const_61 C37 C32 C33 C34 0.000 0.0 1 +LVQ const_64 C31 C32 C33 O31 0.000 0.0 1 +LVQ const_97 C32 C33 C34 C35 0.000 0.0 1 +LVQ const_100 O31 C33 C34 C21 0.000 0.0 1 +LVQ const_65 C33 C32 C37 C36 0.000 0.0 1 +LVQ const_68 C31 C32 C37 H24 0.000 0.0 1 +LVQ const_69 C35 C36 C37 C32 0.000 0.0 1 +LVQ const_72 S4 C36 C37 H24 0.000 0.0 1 +LVQ const_77 C33 C34 C35 C36 0.000 0.0 1 +LVQ const_80 C21 C34 C35 H25 0.000 0.0 1 +LVQ const_73 C34 C35 C36 C37 0.000 0.0 1 +LVQ const_76 H25 C35 C36 S4 0.000 0.0 1 +LVQ sp2_sp3_55 C37 C36 S4 O35 150.000 20.0 6 +LVQ sp3_sp3_41 H37 O36 S4 O35 -60.000 10.0 3 +LVQ const_57 C23 C24 C25 C26 0.000 0.0 1 +LVQ const_60 C11 C24 C25 H26 0.000 0.0 1 +LVQ sp2_sp3_62 C23 C24 C11 C12 -90.000 20.0 6 +LVQ sp2_sp3_68 C13 C12 C11 C24 -90.000 20.0 6 +LVQ const_21 C17 C12 C13 C14 0.000 0.0 1 +LVQ const_24 C11 C12 C13 O11 0.000 0.0 1 +LVQ const_101 C13 C12 C17 C16 0.000 0.0 1 +LVQ const_104 C11 C12 C17 H29 0.000 0.0 1 +LVQ sp2_sp2_105 C12 C13 O11 C18 180.000 5.0 2 +LVQ const_25 C12 C13 C14 C15 0.000 0.0 1 +LVQ const_28 O11 C13 C14 C01 0.000 0.0 1 +LVQ const_81 C24 C25 C26 C27 0.000 0.0 1 +LVQ const_84 H26 C25 C26 S3 0.000 0.0 1 +LVQ const_41 C25 C26 C27 C22 0.000 0.0 1 +LVQ const_44 S3 C26 C27 H1 0.000 0.0 1 +LVQ const_37 C15 C16 C17 C12 0.000 0.0 1 +LVQ const_40 S2 C16 C17 H29 0.000 0.0 1 +LVQ sp2_sp3_73 C17 C16 S2 O14 150.000 20.0 6 +LVQ const_33 C14 C15 C16 C17 0.000 0.0 1 +LVQ const_36 H30 C15 C16 S2 0.000 0.0 1 +LVQ sp3_sp3_44 H38 O16 S2 O14 -60.000 10.0 3 +LVQ const_29 C13 C14 C15 C16 0.000 0.0 1 +LVQ const_32 C01 C14 C15 H30 0.000 0.0 1 +LVQ sp2_sp3_80 C13 C14 C01 C02 -90.000 20.0 6 +LVQ sp2_sp3_86 C03 C02 C01 C14 -90.000 20.0 6 +LVQ const_45 C23 C22 C27 C26 0.000 0.0 1 +LVQ const_48 C21 C22 C27 H1 0.000 0.0 1 +LVQ const_17 C03 C02 C07 C06 0.000 0.0 1 +LVQ const_20 C01 C02 C07 H33 0.000 0.0 1 +LVQ const_13 C05 C06 C07 C02 0.000 0.0 1 +LVQ const_16 S1 C06 C07 H33 0.000 0.0 1 +LVQ const_sp2_sp2_9 C04 C05 C06 C07 0.000 0.0 1 +LVQ const_12 H34 C05 C06 S1 0.000 0.0 1 +LVQ sp2_sp3_91 C07 C06 S1 O06 150.000 20.0 6 +LVQ sp3_sp3_47 H39 O04 S1 O06 -60.000 10.0 3 +LVQ sp2_sp3_8 C27 C22 C21 C34 -90.000 20.0 6 +LVQ const_49 C27 C22 C23 C24 0.000 0.0 1 +LVQ const_52 C21 C22 C23 O21 0.000 0.0 1 +LVQ sp2_sp3_14 C33 C34 C21 C22 -90.000 20.0 6 +LVQ const_53 C22 C23 C24 C25 0.000 0.0 1 +LVQ const_56 O21 C23 C24 C11 0.000 0.0 1 +LVQ sp2_sp2_85 C22 C23 O21 C28 180.000 5.0 2 +LVQ sp3_sp3_4 C29 C28 O21 C23 180.000 20.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +LVQ chir_1 S3 O26 O25 O24 both +LVQ chir_2 AS O33 O1 C2 both +LVQ chir_3 S4 O35 O34 O36 both +LVQ chir_4 S2 O14 O15 O16 both +LVQ chir_5 S1 O06 O05 O04 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +LVQ plan-1 C01 0.020 +LVQ plan-1 C02 0.020 +LVQ plan-1 C03 0.020 +LVQ plan-1 C04 0.020 +LVQ plan-1 C05 0.020 +LVQ plan-1 C06 0.020 +LVQ plan-1 C07 0.020 +LVQ plan-1 C31 0.020 +LVQ plan-1 H33 0.020 +LVQ plan-1 H34 0.020 +LVQ plan-1 O01 0.020 +LVQ plan-1 S1 0.020 +LVQ plan-2 C21 0.020 +LVQ plan-2 C31 0.020 +LVQ plan-2 C32 0.020 +LVQ plan-2 C33 0.020 +LVQ plan-2 C34 0.020 +LVQ plan-2 C35 0.020 +LVQ plan-2 C36 0.020 +LVQ plan-2 C37 0.020 +LVQ plan-2 H24 0.020 +LVQ plan-2 H25 0.020 +LVQ plan-2 O31 0.020 +LVQ plan-2 S4 0.020 +LVQ plan-3 C11 0.020 +LVQ plan-3 C21 0.020 +LVQ plan-3 C22 0.020 +LVQ plan-3 C23 0.020 +LVQ plan-3 C24 0.020 +LVQ plan-3 C25 0.020 +LVQ plan-3 C26 0.020 +LVQ plan-3 C27 0.020 +LVQ plan-3 H1 0.020 +LVQ plan-3 H26 0.020 +LVQ plan-3 O21 0.020 +LVQ plan-3 S3 0.020 +LVQ plan-4 C01 0.020 +LVQ plan-4 C11 0.020 +LVQ plan-4 C12 0.020 +LVQ plan-4 C13 0.020 +LVQ plan-4 C14 0.020 +LVQ plan-4 C15 0.020 +LVQ plan-4 C16 0.020 +LVQ plan-4 C17 0.020 +LVQ plan-4 H29 0.020 +LVQ plan-4 H30 0.020 +LVQ plan-4 O11 0.020 +LVQ plan-4 S2 0.020 +LVQ plan-5 C28 0.020 +LVQ plan-5 C29 0.020 +LVQ plan-5 O22 0.020 +LVQ plan-5 O23 0.020 +LVQ plan-6 C38 0.020 +LVQ plan-6 C39 0.020 +LVQ plan-6 O32 0.020 +LVQ plan-6 O33 0.020 +LVQ plan-7 C18 0.020 +LVQ plan-7 C19 0.020 +LVQ plan-7 O12 0.020 +LVQ plan-7 O13 0.020 +LVQ plan-8 C08 0.020 +LVQ plan-8 C09 0.020 +LVQ plan-8 O02 0.020 +LVQ plan-8 O03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LVQ ring-1 C03 YES +LVQ ring-1 C04 YES +LVQ ring-1 C02 YES +LVQ ring-1 C07 YES +LVQ ring-1 C06 YES +LVQ ring-1 C05 YES +LVQ ring-2 C33 YES +LVQ ring-2 C32 YES +LVQ ring-2 C37 YES +LVQ ring-2 C34 YES +LVQ ring-2 C35 YES +LVQ ring-2 C36 YES +LVQ ring-3 C26 YES +LVQ ring-3 C27 YES +LVQ ring-3 C22 YES +LVQ ring-3 C23 YES +LVQ ring-3 C25 YES +LVQ ring-3 C24 YES +LVQ ring-4 C12 YES +LVQ ring-4 C13 YES +LVQ ring-4 C17 YES +LVQ ring-4 C16 YES +LVQ ring-4 C15 YES +LVQ ring-4 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LVQ acedrg 290 "dictionary generator" +LVQ acedrg_database 12 "data source" +LVQ rdkit 2019.09.1 "Chemoinformatics tool" +LVQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +LVQ servalcat 0.4.62 'optimization tool' diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index 926ba96438..e0c8967e3e 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -32614,7 +32614,7 @@ VFW VFW '2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]ami VFY VFY 'methyl (4~{R})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate' NON-POLYMER 40 25 . VFZ VFZ '~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(6-oxidanylidene-1~{H}-pyridin-3-yl)methyl]ethanamide' NON-POLYMER 43 27 . VG0 VG0 'N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide' NON-POLYMER 87 39 . -VG1 VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA pyranose 31 20 . +VG1 VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA NON-POLYMER 31 20 . VG2 VG2 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide NON-POLYMER 56 28 . VG3 VG3 'N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide' NON-POLYMER 85 40 . VG4 VG4 'N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide' NON-POLYMER 86 42 . @@ -35210,6 +35210,341 @@ ZCM ZCM 'CURIUM ION' NON-POLYMER 1 1 . AX AX 'unknown anomalous scatterer' NON-POLYMER 1 1 . RX RX 'unknown real scatterer' NON-POLYMER 1 1 . A1LU6 A1LU6 "5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2-one" NON-POLYMER 40 25 . +067 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' +08T 08T '' NON-POLYMER 42 30 '' +0H2 0H2 '' NON-POLYMER 48 29 '' +0OD 0OD '' NON-POLYMER 62 30 '' +0TE 0TE '' NON-POLYMER 31 20 '' +0TN 0TN 'Delta-Ru(phen)2(dppz) complex' NON-POLYMER 76 50 '' +2I2 2I2 pentadecaoxodiphosphopentatungstate NON-POLYMER 35 25 '' +2J0 2J0 '' NON-POLYMER 75 51 '' +35N 35N 'Copper(II) tetrapyrrole ' NON-POLYMER 36 20 '' +3CG 3CG '(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid' NON-POLYMER 23 14 '' +3G0 3G0 tetracyanoplatinate(II) NON-POLYMER 8 8 '' +3T3 3T3 '' NON-POLYMER 58 36 '' +3WB 3WB '' NON-POLYMER 78 52 '' +498 498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' +4A6 4A6 '[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium' NON-POLYMER 24 10 '' +4HE 4HE '' NON-POLYMER 83 49 '' +4IR 4IR '' NON-POLYMER 82 40 '' +4KV 4KV '' NON-POLYMER 38 20 '' +4WV 4WV bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+) NON-POLYMER 19 15 '' +4WW 4WW 'bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~]diiron(2+)' NON-POLYMER 21 15 '' +4WX 4WX '' NON-POLYMER 19 15 '' +50T 50T "ADENOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 43 27 '' +51O 51O Au(caffein-2-ylidene)2 NON-POLYMER 54 30 '' +522 522 'Peroxidized Heme' NON-POLYMER 76 44 '' +5IR 5IR '' NON-POLYMER 55 29 '' +5LN 5LN chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium NON-POLYMER 15 7 '' +670 670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' +68G 68G "13'2-hydroxyl-Chlorophyll a" NON-POLYMER 136 65 '' +6BR 6BR threoninevanadate peptide 20 12 '' +6CO 6CO '' NON-POLYMER 83 48 '' +6CQ 6CQ '' NON-POLYMER 86 49 '' +6KI 6KI Co-octaethylporphyrin NON-POLYMER 84 40 '' +6ML 6ML 6ml NON-POLYMER 1 1 '.' +6ZJ 6ZJ 'Iron(III) dicitrate' NON-POLYMER 34 26 '' +72B 72B '' NON-POLYMER 69 40 '' +76R 76R '' NON-POLYMER 80 48 '' +7BU 7BU '[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc' NON-POLYMER 48 40 '' +7G4 7G4 ruthenocene NON-POLYMER 20 10 '' +7KI 7KI 'Co-5-octaethyloxaporphyrinium cation' NON-POLYMER 83 40 '' +7MT 7MT Tb-Xo4 NON-POLYMER 52 29 '' +7OH 7OH Fe-Tetra(4-pyridyl)porphyrin NON-POLYMER 72 48 '' +7PR 7PR 'praseodymium triacetate' NON-POLYMER 21 12 '' +7Q8 7Q8 '' NON-POLYMER 32 19 '' +82N 82N 'NICKEL IRON CLSUTER WITH CYANIDE BOUND' NON-POLYMER 6 6 '' +83L 83L '10,20-Diphenyl-5,15-diaza-porphyrin containing FE' NON-POLYMER 54 36 '' +84A 84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' +85L 85L '[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold' NON-POLYMER 14 8 '' +89R 89R 'fluorinated heme' NON-POLYMER 76 45 '' +8JU 8JU 8ju NON-POLYMER 1 1 '.' +8P8 8P8 8p8 NON-POLYMER 1 1 '.' +8TH 8TH '' NON-POLYMER 75 40 '' +8WV 8WV 'dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium' NON-POLYMER 22 12 '' +8ZR 8ZR '' NON-POLYMER 29 15 '' +9D7 9D7 '[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc' NON-POLYMER 58 39 '' +9QQ 9QQ ' 6-hydroxybenzimidazolyl-norcobamide' NON-POLYMER 170 88 '' +9S8 9S8 9s8 NON-POLYMER 1 1 '.' +9SQ 9SQ '' NON-POLYMER 20 15 '' +9TH 9TH '' NON-POLYMER 69 38 '' +9ZQ 9ZQ Ru(phen)2(dppz-11,12-Me2) NON-POLYMER 82 52 '' +A6R A6R arsenoplatin-1 NON-POLYMER 19 11 '' +AOH AOH '8(1)-OH-Chlorophyll aF' NON-POLYMER 120 60 '' +AOV AOV 'ADP ORTHOVANADATE' NON-POLYMER 46 31 '' +B1R B1R '' NON-POLYMER 49 25 '' +B9F B9F '' NON-POLYMER 51 25 '' +BF8 BF8 bf8 NON-POLYMER 1 1 '.' +BJ5 BJ5 'desferrioxamine B' NON-POLYMER 84 39 '' +BJ8 BJ8 bj8 NON-POLYMER 1 1 '.' +BVQ BVQ NORPSEUDO-B12 NON-POLYMER 169 88 '' +BW9 BW9 'Chromium Protoporphyrin IX' NON-POLYMER 72 42 '' +BWU BWU 'Tetraphenylporphycene contating cobalt' NON-POLYMER 76 48 '' +CGO CGO "sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" NON-POLYMER 68 46 '' +CJI CJI "cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 23 13 '' +CPO CPO COPROGEN NON-POLYMER 107 54 '' +CQ4 CQ4 cq4 NON-POLYMER 1 1 '.' +CUK CUK cuk NON-POLYMER 1 1 '.' +CV0 CV0 'MESOPORPHYRIN IX CONTAINING Rh' NON-POLYMER 76 42 '' +CWO CWO ' Co(II)-substituted Wells-Dawson' NON-POLYMER 63 63 '' +CX3 CX3 '' NON-POLYMER 47 25 '' +CX8 CX8 '' NON-POLYMER 46 25 '' +CZL CZL czl NON-POLYMER 1 1 '.' +D3I D3I 'octaaqua-dirhodium (II, II) fragment' NON-POLYMER 4 2 '' +D5A D5A "trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 25 14 '' +D6N D6N d6n NON-POLYMER 1 1 '.' +DEF DEF 'DEFEROXAMINE MESYLATE FE(III) COMPLEX' NON-POLYMER 94 45 '' +DVG DVG 'Divanadate Glycerol ester' NON-POLYMER 21 11 '' +DVW DVW 'five-coordinate platinum(II) compound' NON-POLYMER 70 39 '' +E3D E3D dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium NON-POLYMER 23 13 '' +E43 E43 e43 NON-POLYMER 1 1 '.' +EFE EFE 'ENANTIO-PYOCHELIN FE(III)' NON-POLYMER 35 21 '' +EFK EFK oxidanyl(oxidanylidene)molybdenum NON-POLYMER 3 2 '' +EQQ EQQ 'Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)' NON-POLYMER 74 54 '' +ER2 ER2 er2 NON-POLYMER 1 1 '.' +F0L F0L nickel-sirohydrochlorin NON-POLYMER 98 62 '' +F0X F0X cobalt-sirohydrochlorin NON-POLYMER 98 62 '' +F3I F3I "(mi2-acetato-O, O')-hexaaquo-dirhodium (II)" NON-POLYMER 20 10 '' +F3K F3K 'Ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyridophenazine)' NON-POLYMER 72 51 '' +F5I F5I "cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)" NON-POLYMER 24 12 '' +F5T F5T "cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II)" NON-POLYMER 28 17 '' +F6C F6C 'Chlorophyll F' NON-POLYMER 133 65 '' +FCE FCE FERRICHROME NON-POLYMER 90 48 '' +FFE FFE '[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron' NON-POLYMER 24 13 '' +FS0 FS0 'FE2/S3 CLUSTER' NON-POLYMER 4 3 '' +FS5 FS5 'IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS' NON-POLYMER 13 13 '' +FTQ FTQ bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold NON-POLYMER 48 20 '' +FU8 FU8 'dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)' NON-POLYMER 18 14 '' +FV1 FV1 'dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium' NON-POLYMER 18 11 '' +FV2 FV2 fv2 NON-POLYMER 1 1 '.' +G9R G9R 'CHLOROPHYLL D ISOMER' NON-POLYMER 134 64 '' +GAK GAK gak NON-POLYMER 1 1 '.' +GB0 GB0 "Bacteriochlorophyll g'" NON-POLYMER 117 59 '' +GBF GBF 'Bacteriochlorophyll g' NON-POLYMER 117 59 '' +GIX GIX 'PROTOPORPHYRIN IX CONTAINING GA' NON-POLYMER 72 42 '' +GMV GMV "GUANOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 44 28 '' +GWN GWN 'Mo8 cluster' NON-POLYMER 43 28 '' +GWQ GWQ 'Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)' NON-POLYMER 77 52 '' +GWW GWW pentakis(oxidanyl)molybdenum NON-POLYMER 10 5 '' +GXW GXW 'Cu(II)-substituted Wells-Dawson' NON-POLYMER 63 63 '' +GXZ GXZ 'Ni(II)-substituted Wells-Dawson' NON-POLYMER 63 63 '' +H1Q H1Q 'adenosine divanadate' NON-POLYMER 39 26 '' +H1T H1T h1t NON-POLYMER 1 1 '.' +H1W H1W pentakis(oxidanyl)vanadium NON-POLYMER 10 5 '' +H57 H57 '(3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene' NON-POLYMER 48 22 '' +H58 H58 '(3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene' NON-POLYMER 54 24 '' +H79 H79 '' NON-POLYMER 50 26 '' +HBF HBF 'ferrocene homobiotin derivative' NON-POLYMER 51 25 '' +HDE HDE 'CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S' NON-POLYMER 78 43 '' +HFW HFW 'Dawson-type polyoxometalate' NON-POLYMER 63 63 '' +HIR HIR 'methyliridium(III) mesoporphyrin' NON-POLYMER 74 44 '' +HNN HNN 'PORPHYCENE CONTAINING MN' NON-POLYMER 76 42 '' +HP5 HP5 'Peroxidized Heme Form 2' NON-POLYMER 74 44 '' +HRU HRU '' NON-POLYMER 36 14 '' +HWS HWS COPROGEN NON-POLYMER 107 54 '' +I2A I2A Hydroxocobalamin NON-POLYMER 178 91 '' +I3Y I3Y '' NON-POLYMER 21 13 '' +I6K I6K '2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex' NON-POLYMER 34 25 '' +IC4 IC4 '' NON-POLYMER 30 17 '' +ICE ICE ice NON-POLYMER 1 1 '.' +ICG ICG icg NON-POLYMER 1 1 '.' +ICH ICH ich NON-POLYMER 1 1 '.' +ICZ ICZ icz NON-POLYMER 1 1 '.' +IRQ IRQ '' NON-POLYMER 73 48 '' +ISW ISW '' NON-POLYMER 72 42 '' +J0K J0K '' NON-POLYMER 62 33 '' +J0N J0N '' NON-POLYMER 61 32 '' +J1R J1R '(1R,19R) cobalt tetradehydrocorrin' NON-POLYMER 76 41 '' +J1S J1S '(1S,19S) cobalt tetradehydrocorrin' NON-POLYMER 76 41 '' +J2O J2O '11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine' NON-POLYMER 24 14 '' +J52 J52 dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron NON-POLYMER 8 8 '' +J7N J7N '2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane' NON-POLYMER 8 5 '' +J7Q J7Q '' NON-POLYMER 27 26 '' +J7T J7T j7t NON-POLYMER 1 1 '.' +J7U J7U chromium-5,10,15,20-tetraphenylporphyrin NON-POLYMER 76 48 '' +J7X J7X Mn-5,10,15,20-Tetraphenylporphyrin NON-POLYMER 76 48 '' +J83 J83 'Co-5,10,15,20-Tetraphenylporphyrin ' NON-POLYMER 76 48 '' +J85 J85 '' NON-POLYMER 14 11 '' +J8B J8B j8b NON-POLYMER 1 1 '.' +J8E J8E '' NON-POLYMER 12 10 '' +JCT JCT 'biotinylated ruthenium cyclopentadienide' NON-POLYMER 73 40 '' +JGH JGH '1:2 Ce-substituted Keggin' NON-POLYMER 80 80 '' +JI6 JI6 '' NON-POLYMER 27 16 '' +JR3 JR3 '' NON-POLYMER 63 35 '' +JSC JSC '' NON-POLYMER 54 31 '' +JSD JSD '' NON-POLYMER 53 28 '' +JSE JSE '' NON-POLYMER 55 31 '' +K7E K7E 'sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper' NON-POLYMER 3 2 '' +K93 K93 '' NON-POLYMER 52 29 '' +KBW KBW Re4(mu3-OH)4(CO)12 NON-POLYMER 28 28 '' +KC1 KC1 'Chlorophyll c1' NON-POLYMER 74 44 '' +KC2 KC2 'Chlorophyll c2' NON-POLYMER 72 44 '' +KCO KCO ' Co-substituted beta-Keggin' NON-POLYMER 39 39 '' +KHK KHK 'Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)' NON-POLYMER 78 53 '' +KHN KHN 'Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)' NON-POLYMER 78 53 '' +KK5 KK5 'Zn-substituted alpha-Keggin' NON-POLYMER 40 40 '' +KL2 KL2 "adenosine-2',3'-vanadate" NON-POLYMER 36 22 '' +KM3 KM3 '' NON-POLYMER 71 35 '' +KQB KQB 'trifluoromagnesate monohydrate' NON-POLYMER 6 4 '' +L2D L2D '' NON-POLYMER 56 30 '' +L2M L2M '' NON-POLYMER 54 27 '' +L4D L4D '' NON-POLYMER 44 23 '' +L8W L8W ' (+)-JD1' NON-POLYMER 63 37 '' +LFH LFH '' NON-POLYMER 21 16 '' +LHW LHW 'MO(10)-O(35) Cluster' NON-POLYMER 51 35 '' +LJB LJB 'MO(8)-O(26) Cluster' NON-POLYMER 41 26 '' +LPJ LPJ lpj NON-POLYMER 1 1 '.' +LVQ LVQ 'octa-anionic calixarene' NON-POLYMER 103 68 '' +M6O M6O 'lauric acid functionalized hexamolybdoaluminate' NON-POLYMER 72 42 '' +MD9 MD9 'Magnesium deuteroporphyrin IX' NON-POLYMER 64 38 '' +MHX MHX 'Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)' NON-POLYMER 22 17 '' +MI9 MI9 'Oxomolybdenum Mesoporphyrin IX' NON-POLYMER 77 43 '' +MKO MKO '' NON-POLYMER 30 20 '' +MM2 MM2 "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2" NON-POLYMER 90 36 '' +MNW MNW '8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene' NON-POLYMER 22 13 '' +MQP MQP '[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron' NON-POLYMER 76 48 '' +MSK MSK msk NON-POLYMER 1 1 '.' +N2N N2N '' NON-POLYMER 70 39 '' +N2R N2R '' NON-POLYMER 70 39 '' +N2S N2S '' NON-POLYMER 69 38 '' +N7H N7H 'DELTA-MESO NITROHEME' NON-POLYMER 74 45 '' +NOF NOF '' NON-POLYMER 90 45 '' +NT3 NT3 'Nitroprusside ion' NON-POLYMER 12 12 '' +NUI NUI '' NON-POLYMER 116 64 '' +NWS NWS Moco-AMP NON-POLYMER 73 49 '' +NYN NYN '' NON-POLYMER 29 13 '' +O39 O39 '' NON-POLYMER 98 58 '' +O3L O3L '' NON-POLYMER 86 50 '' +O6T O6T 'biotC4-1 cofactor' NON-POLYMER 80 43 '' +OBL OBL 5-Methoxybenzimidazolyl-norcobamide NON-POLYMER 173 89 '' +OBV OBV 12,18-DIDECARBOXY-SIROHEME NON-POLYMER 94 56 '' +OE9 OE9 '' NON-POLYMER 81 45 '' +OER OER oer NON-POLYMER 1 1 '.' +OL5 OL5 N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine NON-POLYMER 90 50 '' +OLS OLS N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine NON-POLYMER 94 53 '' +ORS ORS 'dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium' NON-POLYMER 27 12 '' +OS1 OS1 'Ruthenium octasporine' NON-POLYMER 50 34 '' +OSV OSV 'RUTHENIUM OCTASPORINE 4' NON-POLYMER 69 39 '' +OT1 OT1 '' NON-POLYMER 47 22 '' +P4J P4J '' NON-POLYMER 41 32 '' +PK8 PK8 '9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene' NON-POLYMER 12 8 '' +PT9 PT9 '[Pt(H2bapbpy)] platinum' NON-POLYMER 42 26 '' +PW9 PW9 'Trilacunary Keggin' NON-POLYMER 35 35 '' +Q46 Q46 'Fe4 H S5' NON-POLYMER 6 5 '' +Q61 Q61 "guanosine-5'-monophosphate-2',3'-vanadate" NON-POLYMER 36 26 '' +QEB QEB qeb NON-POLYMER 1 1 '.' +QFY QFY '' NON-POLYMER 65 33 '' +QG1 QG1 '' NON-POLYMER 65 33 '' +QG4 QG4 '' NON-POLYMER 69 36 '' +QHL QHL 'delta-[Ru(tap2-dppz-CN)]2+' NON-POLYMER 73 52 '' +QXM QXM (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron NON-POLYMER 17 13 '' +R1N R1N '' NON-POLYMER 47 22 '' +R2I R2I '' NON-POLYMER 37 23 '' +R2K R2K (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium NON-POLYMER 9 7 '' +R2R R2R 'ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2)' NON-POLYMER 44 16 '' +R3H R3H tetrakis(oxidanyl)titanium NON-POLYMER 8 4 '' +R5N R5N 'Ni-substituted Keggin silicotungstate' NON-POLYMER 40 40 '' +R5Q R5Q 'Co-substituted Keggin silicotungstate' NON-POLYMER 40 40 '' +R9H R9H 'Anderson-Evans polyoxometalate (biotin-functionalised)' NON-POLYMER 106 64 '' +RBN RBN 'Benzeneruthenium(II) chloride' NON-POLYMER 14 8 '' +RCZ RCZ 'Ru(TAP)2(Cl-dppz) complex' NON-POLYMER 72 51 '' +RHE RHE rhe NON-POLYMER 1 1 '.' +RJU RJU 'Mn-Mo(6)-N(2)-O(24)-C(8) cluster' NON-POLYMER 50 34 '' +RKF RKF '' NON-POLYMER 72 52 '' +RKL RKL 'Ru(tap)2(dppz) complex' NON-POLYMER 72 50 '' +RKM RKM '' NON-POLYMER 75 51 '' +RKP RKP 'Lambda-Ru(phen)2(dppz) complex' NON-POLYMER 76 50 '' +RML RML '' NON-POLYMER 78 52 '' +RMO RMO '[arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum' NON-POLYMER 6 5 '' +RPS RPS 'PHTALIMIDE-RUTHENIUM COMPLEX' NON-POLYMER 47 28 '' +RQM RQM rqm NON-POLYMER 1 1 '.' +RR2 RR2 '' NON-POLYMER 150 100 '' +RSW RSW '' NON-POLYMER 48 33 '' +RU3 RU3 'ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)' NON-POLYMER 33 15 '' +RUD RUD '[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2' NON-POLYMER 47 24 '' +RUQ RUQ '(dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper' NON-POLYMER 3 2 '' +S18 S18 '' NON-POLYMER 74 38 '' +S31 S31 '' NON-POLYMER 78 40 '' +S32 S32 '' NON-POLYMER 75 37 '' +S5T S5T 'Monolacunary Keggin (STA)' NON-POLYMER 40 40 '' +SF0 SF0 '' NON-POLYMER 178 90 '' +SFS SFS sfs NON-POLYMER 1 1 '.' +SI4 SI4 '[CuII(biot-pr-dpea)]2+' NON-POLYMER 74 36 '' +SI7 SI7 '' NON-POLYMER 72 36 '' +SI8 SI8 '' NON-POLYMER 74 37 '' +SI9 SI9 '[CuII(biot-bu-dpea)]2+' NON-POLYMER 77 37 '' +SIR SIR 'COBALT SIROHYDROCHLORIN' NON-POLYMER 98 62 '' +SIW SIW 'Keggin (STA)' NON-POLYMER 41 41 '' +SKZ SKZ '[2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron' NON-POLYMER 51 29 '' +SMU SMU '[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese' NON-POLYMER 56 36 '' +SNF SNF '(N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt' NON-POLYMER 35 19 '' +SRX SRX '' NON-POLYMER 73 39 '' +T2N T2N t2n NON-POLYMER 1 1 '.' +T7K T7K 'neutral Yb(III)-caged complex' NON-POLYMER 61 32 '' +T7R T7R 'tungsten cofactor' NON-POLYMER 70 50 '' +TDJ TDJ '' NON-POLYMER 51 31 '' +TMV TMV THIAMINE-PHOSPHOVANADATE NON-POLYMER 46 26 '' +TZ6 TZ6 '' NON-POLYMER 43 25 '' +U0J U0J '{(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium' NON-POLYMER 39 23 '' +U5J U5J '[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury' NON-POLYMER 36 20 '' +U7U U7U 'Mn-Mo(6)-O(24)-C(10) cluster' NON-POLYMER 52 34 '' +U8G U8G '' NON-POLYMER 44 21 '' +UFF UFF uff NON-POLYMER 1 1 '.' +UFW UFW '' NON-POLYMER 83 40 '' +UJI UJI tetrakis(oxidanyl)antimony NON-POLYMER 8 4 '' +USN USN 'Dimethylated-F430 cofactor' NON-POLYMER 113 63 '' +UWE UWE '$l^{3}-oxidanylidynemethylnickel' NON-POLYMER 2 2 '' +V4A V4A 'Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]' NON-POLYMER 46 30 '' +V70 V70 'ruthenium polypyridyl complex (delta enantiomer)' NON-POLYMER 68 44 '' +VER VER IRON-OCTAETHYLPORPHYRIN NON-POLYMER 63 37 '' +VHR VHR 'Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)' NON-POLYMER 22 17 '' +VJL VJL 'Co-linked Tetra-amido macrocyclic ligand' NON-POLYMER 80 43 '' +VKZ VKZ '' NON-POLYMER 63 33 '' +VL2 VL2 '' NON-POLYMER 63 35 '' +VN3 VN3 vn3 NON-POLYMER 1 1 '.' +VOV VOV 'harderoheme (III)' NON-POLYMER 76 45 '' +VPC VPC 'Phthalocyanine containing GA' NON-POLYMER 56 40 '' +VQ8 VQ8 vq8 NON-POLYMER 1 1 '.' +VSU VSU 'tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7' NON-POLYMER 70 40 '' +VTU VTU 'bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2' NON-POLYMER 44 24 '' +VV2 VV2 vv2 NON-POLYMER 1 1 '.' +VV6 VV6 '' NON-POLYMER 29 17 '' +VVB VVB bis(oxidanyl)vanadium NON-POLYMER 4 2 '' +VVO VVO vvo NON-POLYMER 1 1 '.' +VVU VVU 'dirhodium (II) tetraacetate' NON-POLYMER 32 16 '' +WCO WCO 'Co-substituted alpha-Keggin' NON-POLYMER 40 40 '' +WNI WNI 'Ni-substituted alpha-Keggin' NON-POLYMER 40 40 '' +WPC WPC '[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron' NON-POLYMER 56 40 '' +WRK WRK '' NON-POLYMER 91 52 '' +WUF WUF '' NON-POLYMER 86 49 '' +WUP WUP '5,15-Diphenylporphyrin containing FE' NON-POLYMER 56 36 '' +WVP WVP '5,15-Bisethynyl-10,20-diphenylporphyrin containing FE' NON-POLYMER 60 40 '' +WXP WXP '5,10,15-Triphenylporphyrin cpntaining FE' NON-POLYMER 66 42 '' +WYP WYP '5-Ethynyl-10,20-diphenylporphyrin containing FE' NON-POLYMER 58 38 '' +WZN WZN '' NON-POLYMER 111 64 '' +X0E X0E '' NON-POLYMER 111 64 '' +X1C X1C '' NON-POLYMER 94 56 '' +X1I X1I '' NON-POLYMER 97 60 '' +X1O X1O '' NON-POLYMER 82 52 '' +X2B X2B '' NON-POLYMER 108 65 '' +X2Q X2Q '' NON-POLYMER 100 62 '' +X4E X4E '' NON-POLYMER 100 62 '' +X8P X8P '' NON-POLYMER 132 70 '' +X8S X8S '' NON-POLYMER 116 62 '' +XAX XAX '' NON-POLYMER 38 27 '' +XCO XCO 'Co-substituted beta-Keggin' NON-POLYMER 40 40 '' +XCU XCU 'Cu-substituted alpha-Keggin' NON-POLYMER 40 40 '' +YJT YJT '' NON-POLYMER 35 23 '' +YMQ YMQ '' NON-POLYMER 51 27 '' +YWV YWV '[Ru2(DPhF)(Formate)]' NON-POLYMER 32 18 '' +ZJK ZJK '' NON-POLYMER 61 34 '' +ZJO ZJO '1-oxidanyl-2,4,6,8-tetraphenyl-2,4,6,8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octane' NON-POLYMER 56 31 '' +ZKG ZKG 'ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN' NON-POLYMER 40 40 '' +ZKP ZKP 'FE3-S4 methylated cluster' NON-POLYMER 8 5 '' +ZND ZND 'Zinc (II) Deuteroporphyrin IX' NON-POLYMER 64 38 '' +ZQ2 ZQ2 "[Ru2(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)" NON-POLYMER 35 19 '' +ZWH ZWH "[Ru2Cl(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]" NON-POLYMER 61 35 '' +ZXE ZXE 'Ru2(DPhF)(CO3)2(Formate) ' NON-POLYMER 40 26 '' data_deriv_list loop_ diff --git a/m/M43.cif b/m/M43.cif index 75b7d51dbe..caaf2c30f6 100644 --- a/m/M43.cif +++ b/m/M43.cif @@ -7,271 +7,380 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M43 M43 '(17[2]S)-17[2]-methylthio-coenzyme F' NON-POLYMER 117 64 . +M43 M43 "(17[2]S)-17[2]-methylthio-coenzyme F43" NON-POLYMER 111 63 . data_comp_M43 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M43 NI NI NI 1 33.045 -78.824 33.087 -M43 O01 O O2 0.000 40.341 -77.676 35.989 -M43 C02 C C 0.000 39.627 -78.047 35.018 -M43 O03 O O 0.000 40.061 -78.888 34.198 -M43 C04 C CH2 0.000 38.220 -77.535 34.843 -M43 C05 C CH2 0.000 37.292 -78.583 34.320 -M43 C06 C CH2 0.000 35.886 -78.008 33.688 -M43 C07 C CH2 0.000 35.905 -77.603 32.238 -M43 C08 C CR56 0.000 34.791 -76.577 32.109 -M43 N09 N N 0.000 33.435 -77.042 32.166 -M43 C10 C CH2 0.000 32.610 -75.910 31.850 -M43 C11 C CH2 0.000 31.162 -76.046 32.343 -M43 C12 C CT 0.000 30.539 -77.321 31.737 -M43 N13 N N 0.000 30.958 -78.517 32.435 -M43 C14 C CR56 0.000 30.010 -79.006 33.327 -M43 C15 C CR16 0.000 30.087 -80.453 33.776 -M43 C16 C CR56 0.000 31.273 -81.031 34.256 -M43 N17 N N 0.000 32.590 -80.444 34.128 -M43 C18 C CR56 0.000 33.363 -81.410 34.850 -M43 C19 C CR66 0.000 34.765 -81.226 35.075 -M43 C20 C CR56 0.000 35.405 -79.874 34.957 -M43 N21 N N 0.000 35.042 -79.061 33.888 -M43 C22 C CH2 0.000 36.818 -79.597 35.332 -M43 C23 C CH2 0.000 37.661 -80.930 35.473 -M43 C24 C CH2 0.000 36.875 -81.896 36.317 -M43 S25 S S 0.000 37.817 -83.370 36.589 -M43 C26 C CH3 0.000 39.311 -82.777 37.379 -M43 C27 C CR6 0.000 35.547 -82.287 35.726 -M43 O28 O O 0.000 35.163 -83.442 35.808 -M43 C29 C CH2 0.000 32.581 -82.361 35.693 -M43 C30 C CH2 0.000 32.561 -81.994 37.161 -M43 C31 C CH2 0.000 31.910 -82.969 38.129 -M43 C32 C C 0.000 32.003 -82.593 39.588 -M43 O33 O O2 0.000 32.599 -81.517 39.941 -M43 O34 O O 0.000 31.496 -83.364 40.438 -M43 C35 C CH2 0.000 31.196 -82.357 34.925 -M43 C36 C CH2 0.000 30.903 -83.509 34.008 -M43 C37 C C 0.000 30.764 -84.802 34.740 -M43 O38 O O 0.000 29.856 -84.882 35.607 -M43 O39 O O2 0.000 31.561 -85.766 34.550 -M43 C40 C CH2 0.000 28.715 -78.299 33.157 -M43 C41 C CH2 0.000 28.342 -77.622 34.469 -M43 C42 C CH2 0.000 28.525 -78.475 35.704 -M43 C43 C C 0.000 27.852 -77.959 36.922 -M43 O44 O O 0.000 28.451 -77.976 38.024 -M43 O45 O O2 0.000 26.679 -77.493 36.827 -M43 C46 C CT 0.000 28.944 -77.406 31.842 -M43 C47 C CH3 0.000 28.241 -76.145 32.020 -M43 C48 C CH2 0.000 28.585 -77.992 30.527 -M43 C49 C CR5 0.000 29.641 -77.626 29.709 -M43 O50 O O 0.000 29.530 -77.656 28.491 -M43 N51 N NH2 0.000 30.791 -77.211 30.305 -M43 C52 C CH2 0.000 33.558 -74.673 32.395 -M43 C53 C CH2 0.000 33.160 -74.243 33.838 -M43 C54 C CH2 0.000 33.689 -72.909 34.307 -M43 C55 C C 0.000 32.712 -72.086 35.079 -M43 O56 O O 0.000 32.247 -72.515 36.166 -M43 O57 O O2 0.000 32.366 -70.960 34.636 -M43 C58 C CT 0.000 35.058 -75.086 31.918 -M43 C59 C CH3 0.000 35.998 -74.511 33.164 -M43 C60 C CH2 0.000 35.032 -74.556 30.355 -M43 C61 C C 0.000 35.253 -73.065 30.189 -M43 N62 N NH2 0.000 34.196 -72.279 29.614 -M43 O63 O O 0.000 36.307 -72.489 30.517 -M43 H04 H H 0.000 37.848 -77.196 35.821 -M43 H04A H H 0.000 38.240 -76.699 34.129 -M43 H05 H H 0.000 37.946 -79.035 33.560 -M43 H06 H H 0.000 35.609 -77.059 34.170 -M43 H07 H H 0.000 36.877 -77.169 31.961 -M43 H07A H H 0.000 35.724 -78.468 31.583 -M43 H10 H H 0.000 32.360 -75.755 30.790 -M43 H11 H H 0.000 31.151 -76.116 33.441 -M43 H11A H H 0.000 30.581 -75.166 32.028 -M43 H15 H H 0.000 29.196 -81.061 33.724 -M43 H22 H H 0.000 36.942 -79.168 36.337 -M43 H23 H H 0.000 37.844 -81.364 34.479 -M43 H23A H H 0.000 38.627 -80.713 35.953 -M43 H24 H H 0.000 36.672 -81.366 37.259 -M43 H26 H H 0.000 39.975 -83.627 37.594 -M43 H26A H H 0.000 39.824 -82.071 36.709 -M43 H26B H H 0.000 39.051 -82.268 38.319 -M43 H29 H H 0.000 32.999 -83.374 35.785 -M43 H30 H H 0.000 33.610 -81.887 37.476 -M43 H30A H H 0.000 32.007 -81.047 37.244 -M43 H31 H H 0.000 30.843 -83.030 37.870 -M43 H31A H H 0.000 32.408 -83.942 38.005 -M43 H35 H H 0.000 30.339 -82.500 35.600 -M43 H36 H H 0.000 29.959 -83.304 33.481 -M43 H36A H H 0.000 31.731 -83.602 33.290 -M43 H40 H H 0.000 27.819 -78.910 32.974 -M43 H41 H H 0.000 28.981 -76.734 34.579 -M43 H41A H H 0.000 27.279 -77.343 34.410 -M43 H42 H H 0.000 28.110 -79.471 35.488 -M43 H42A H H 0.000 29.603 -78.532 35.915 -M43 H47 H H 0.000 27.159 -76.333 32.078 -M43 H47A H H 0.000 28.580 -75.665 32.950 -M43 H47B H H 0.000 28.453 -75.484 31.167 -M43 H48 H H 0.000 28.482 -79.086 30.588 -M43 H48A H H 0.000 27.630 -77.593 30.155 -M43 HN51 H H 0.000 31.629 -76.898 29.858 -M43 H52 H H 0.000 33.430 -73.665 31.974 -M43 H53 H H 0.000 32.062 -74.189 33.872 -M43 H53A H H 0.000 33.549 -75.009 34.526 -M43 H54 H H 0.000 34.554 -73.102 34.959 -M43 H54A H H 0.000 33.983 -72.333 33.417 -M43 H59 H H 0.000 36.185 -73.437 33.018 -M43 H59A H H 0.000 35.475 -74.665 34.119 -M43 H59B H H 0.000 36.956 -75.051 33.179 -M43 H60 H H 0.000 35.833 -75.077 29.810 -M43 H60A H H 0.000 34.045 -74.798 29.935 -M43 HN62 H H 0.000 34.318 -71.295 29.486 -M43 HN6A H H 0.000 33.339 -72.716 29.342 -M43 H49 H H 0.000 41.177 -78.125 35.958 -M43 H50 H H 0.000 32.576 -81.438 40.887 -M43 H51 H H 0.000 31.344 -86.478 35.140 -M43 H521 H H 0.000 26.387 -77.193 37.680 -M43 H531 H H 0.000 31.749 -70.559 35.237 +M43 NI NI NI NI 1.00 32.942 -78.586 33.586 +M43 O01 O01 O OC -1 39.824 -78.507 36.793 +M43 C02 C02 C C 0 39.547 -77.928 35.722 +M43 O03 O03 O O 0 40.342 -77.694 34.787 +M43 C04 C04 C CH2 0 38.111 -77.465 35.537 +M43 C05 C05 C CH1 0 37.196 -78.480 34.829 +M43 C06 C06 C CH1 0 35.890 -77.888 34.263 +M43 C07 C07 C CH2 0 35.805 -77.447 32.801 +M43 C08 C08 C CR5 0 34.752 -76.395 32.555 +M43 N09 N09 N NRD5 0 33.540 -76.631 32.893 +M43 C10 C10 C CH1 0 32.671 -75.873 31.981 +M43 C11 C11 C CH2 0 31.161 -75.992 32.351 +M43 C12 C12 C CT 0 30.323 -77.265 32.083 +M43 N13 N13 N NRD5 0 30.938 -78.303 32.939 +M43 C14 C14 C CR5 0 30.025 -78.906 33.642 +M43 C15 C15 C C1 0 30.107 -80.195 34.152 +M43 C16 C16 C CR5 0 31.237 -80.979 34.302 +M43 N17 N17 N NRD5 -1 32.508 -80.568 34.082 +M43 C18 C18 C CR5 0 33.345 -81.394 34.784 +M43 C19 C19 C CR6 0 34.812 -81.223 34.847 +M43 C20 C20 C CR56 0 35.367 -79.967 34.937 +M43 N21 N21 N NRD5 0 34.839 -78.917 34.435 +M43 C22 C22 C CH1 0 36.686 -79.694 35.664 +M43 C23 C23 C CH2 0 37.595 -80.922 35.783 +M43 C24 C24 C CH1 0 36.850 -82.256 35.862 +M43 S25 S25 S S2 0 38.036 -83.639 35.607 +M43 C26 C26 C CH3 0 38.571 -84.045 37.272 +M43 C27 C27 C CR6 0 35.722 -82.293 34.847 +M43 O28 O28 O O 0 35.608 -83.215 34.050 +M43 C29 C29 C CH1 0 32.588 -82.505 35.480 +M43 C30 C30 C CH2 0 32.578 -82.365 37.020 +M43 C31 C31 C CH2 0 32.670 -83.676 37.804 +M43 C32 C32 C C 0 32.319 -83.538 39.274 +M43 O33 O33 O OC -1 33.196 -83.105 40.050 +M43 O34 O34 O O 0 31.168 -83.864 39.637 +M43 C35 C35 C CH1 0 31.216 -82.428 34.755 +M43 C36 C36 C CH2 0 30.990 -83.382 33.573 +M43 C37 C37 C C 0 30.627 -84.798 33.985 +M43 O38 O38 O O 0 29.412 -85.055 34.122 +M43 O39 O39 O OC -1 31.570 -85.599 34.157 +M43 C40 C40 C CH1 0 28.822 -77.994 33.856 +M43 C41 C41 C CH2 0 28.999 -77.244 35.217 +M43 C42 C42 C CH2 0 28.439 -77.940 36.460 +M43 C43 C43 C C 0 28.680 -77.178 37.751 +M43 O44 O44 O O 0 29.714 -77.437 38.401 +M43 O45 O45 O OC -1 27.832 -76.330 38.099 +M43 C46 C46 C CT 0 28.784 -77.309 32.438 +M43 C47 C47 C CH3 0 28.013 -75.961 32.404 +M43 C48 C48 C CH2 0 28.218 -78.207 31.315 +M43 C49 C49 C CR5 0 29.196 -78.092 30.186 +M43 O50 O50 O O 0 28.991 -78.383 29.003 +M43 N51 N51 N NH1 0 30.362 -77.655 30.665 +M43 C52 C52 C CH1 0 33.405 -74.502 32.003 +M43 C53 C53 C CH2 0 32.977 -73.452 33.048 +M43 C54 C54 C CH2 0 33.020 -71.991 32.594 +M43 C55 C55 C C 0 32.667 -71.008 33.696 +M43 O56 O56 O O 0 33.603 -70.454 34.311 +M43 O57 O57 O OC -1 31.459 -70.802 33.935 +M43 C58 C58 C CT 0 34.942 -75.003 31.901 +M43 C59 C59 C CH3 0 35.996 -74.220 32.725 +M43 C60 C60 C CH2 0 35.462 -75.152 30.427 +M43 C61 C61 C C 0 35.544 -73.911 29.551 +M43 N62 N62 N NH2 0 34.507 -73.587 28.780 +M43 O63 O63 O O 0 36.578 -73.233 29.554 +M43 H04 H04 H H 0 38.123 -76.637 35.021 +M43 H04A H04A H H 0 37.735 -77.260 36.413 +M43 H05 H05 H H 0 37.719 -78.833 34.064 +M43 H06 H06 H H 0 35.649 -77.116 34.835 +M43 H07 H07 H H 0 35.612 -78.230 32.242 +M43 H07A H07A H H 0 36.680 -77.106 32.519 +M43 H10 H10 H H 0 32.728 -76.254 31.070 +M43 H11 H11 H H 0 30.703 -75.253 31.897 +M43 H11A H11A H H 0 31.077 -75.806 33.310 +M43 H15 H15 H H 0 29.297 -80.571 34.466 +M43 H22 H22 H H 0 36.459 -79.379 36.576 +M43 H23 H23 H H 0 38.147 -80.830 36.585 +M43 H23A H23A H H 0 38.201 -80.954 35.016 +M43 H24 H24 H H 0 36.461 -82.340 36.767 +M43 H26 H26 H H 0 39.217 -84.775 37.237 +M43 H26A H26A H H 0 37.800 -84.318 37.803 +M43 H26B H26B H H 0 38.986 -83.262 37.680 +M43 H29 H29 H H 0 33.038 -83.359 35.237 +M43 H30 H30 H H 0 31.754 -81.897 37.293 +M43 H30A H30A H H 0 33.336 -81.795 37.287 +M43 H31 H31 H H 0 33.584 -84.025 37.732 +M43 H31A H31A H H 0 32.067 -84.339 37.400 +M43 H35 H35 H H 0 30.472 -82.577 35.393 +M43 H36 H36 H H 0 31.803 -83.411 33.024 +M43 H36A H36A H H 0 30.268 -83.024 33.013 +M43 H40 H40 H H 0 28.004 -78.548 33.935 +M43 H41 H41 H H 0 28.572 -76.360 35.151 +M43 H41A H41A H H 0 29.964 -77.082 35.361 +M43 H42 H42 H H 0 28.847 -78.829 36.541 +M43 H42A H42A H H 0 27.473 -78.067 36.347 +M43 H47 H47 H H 0 27.079 -76.106 32.626 +M43 H47A H47A H H 0 28.076 -75.560 31.521 +M43 H47B H47B H H 0 28.386 -75.336 33.043 +M43 H48 H48 H H 0 27.329 -77.905 31.030 +M43 H48A H48A H H 0 28.144 -79.140 31.607 +M43 HN51 HN51 H H 0 31.067 -77.602 30.172 +M43 H52 H52 H H 0 33.173 -74.109 31.124 +M43 H53 H53 H H 0 33.540 -73.547 33.844 +M43 H53A H53A H H 0 32.059 -73.639 33.333 +M43 H54 H54 H H 0 32.390 -71.868 31.851 +M43 H54A H54A H H 0 33.919 -71.781 32.260 +M43 H59 H59 H H 0 36.884 -74.602 32.581 +M43 H59A H59A H H 0 35.779 -74.276 33.675 +M43 H59B H59B H H 0 35.998 -73.284 32.448 +M43 H60 H60 H H 0 34.893 -75.793 29.973 +M43 H60A H60A H H 0 36.348 -75.545 30.458 +M43 HN62 HN62 H H 0 34.548 -72.868 28.261 +M43 HN6A HN6A H H 0 33.767 -74.082 28.782 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +M43 O01 O(CCO) +M43 C02 C(CC[5]HH)(O)2 +M43 O03 O(CCO) +M43 C04 C(C[5]C[5,6]C[5]H)(COO)(H)2 +M43 C05 C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +M43 C06 C[5](C[5]C[5,6]CH)(N[5]C[5,6])(CC[5]HH)(H){1|C<3>,1|C<4>,1|H<1>} +M43 C07 C(C[5]C[5]N[5]H)(C[5]C[5]N[5])(H)2 +M43 C08 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]HH){2|C<4>,2|H<1>} +M43 N09 N[5](C[5]C[5]CH)(C[5]C[5]C){1|H<1>,3|C<4>} +M43 C10 C[5](C[5]C[5]CH)(CC[5,5]HH)(N[5]C[5])(H){3|C<4>} +M43 C11 C(C[5,5]C[5,5]N[5]2)(C[5]C[5]N[5]H)(H)2 +M43 C12 C[5,5](C[5,5]C[5]2C)(N[5]C[5]H)(N[5]C[5])(CC[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>} +M43 N13 N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +M43 C14 C[5](C[5]C[5,5]CH)(N[5]C[5,5])(CC[5]H){1|N<3>,3|C<4>} +M43 C15 C(C[5]C[5]N[5])2(H) +M43 C16 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +M43 N17 N[5](C[5]C[5]C[6])(C[5]C[5]C){2|C<3>,2|C<4>,2|H<1>} +M43 C18 C[5](C[6]C[5,6]C[6])(C[5]C[5]CH)(N[5]C[5]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,3|C<4>} +M43 C19 C[6](C[5,6]C[5,6]N[5])(C[5]C[5]N[5])(C[6]C[6]O){1|C<3>,1|S<2>,3|H<1>,5|C<4>} +M43 C20 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[5]C[6])(N[5]C[5]){1|N<2>,1|O<1>,4|C<4>,4|H<1>} +M43 N21 N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH){2|C<3>,2|C<4>,2|H<1>} +M43 C22 C[5,6](C[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]HH)(H){1|C<4>,1|S<2>,2|C<3>,2|H<1>} +M43 C23 C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HS)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>} +M43 C24 C[6](C[6]C[5,6]HH)(C[6]C[6]O)(SC)(H){1|C<4>,1|H<1>,2|C<3>} +M43 S25 S(C[6]C[6]2H)(CH3) +M43 C26 C(SC[6])(H)3 +M43 C27 C[6](C[6]C[5,6]C[5])(C[6]C[6]HS)(O){2|C<4>,2|H<1>,2|N<2>} +M43 O28 O(C[6]C[6]2) +M43 C29 C[5](C[5]C[6]N[5])(C[5]C[5]CH)(CCHH)(H){3|C<3>} +M43 C30 C(C[5]C[5]2H)(CCHH)(H)2 +M43 C31 C(CC[5]HH)(COO)(H)2 +M43 C32 C(CCHH)(O)2 +M43 O33 O(CCO) +M43 O34 O(CCO) +M43 C35 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +M43 C36 C(C[5]C[5]2H)(COO)(H)2 +M43 C37 C(CC[5]HH)(O)2 +M43 O38 O(CCO) +M43 O39 O(CCO) +M43 C40 C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +M43 C41 C(C[5]C[5,5]C[5]H)(CCHH)(H)2 +M43 C42 C(CC[5]HH)(COO)(H)2 +M43 C43 C(CCHH)(O)2 +M43 O44 O(CCO) +M43 O45 O(CCO) +M43 C46 C[5,5](C[5,5]N[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|H<1>,1|O<1>} +M43 C47 C(C[5,5]C[5,5]C[5]2)(H)3 +M43 C48 C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +M43 C49 C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|N<2>,3|C<4>} +M43 O50 O(C[5]C[5]N[5]) +M43 N51 N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,2|H<1>} +M43 C52 C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<4>} +M43 C53 C(C[5]C[5]2H)(CCHH)(H)2 +M43 C54 C(CC[5]HH)(COO)(H)2 +M43 C55 C(CCHH)(O)2 +M43 O56 O(CCO) +M43 O57 O(CCO) +M43 C58 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +M43 C59 C(C[5]C[5]2C)(H)3 +M43 C60 C(C[5]C[5]2C)(CNO)(H)2 +M43 C61 C(CC[5]HH)(NHH)(O) +M43 N62 N(CCO)(H)2 +M43 O63 O(CCN) +M43 H04 H(CC[5]CH) +M43 H04A H(CC[5]CH) +M43 H05 H(C[5]C[5,6]C[5]C) +M43 H06 H(C[5]C[5]N[5]C) +M43 H07 H(CC[5]2H) +M43 H07A H(CC[5]2H) +M43 H10 H(C[5]C[5]N[5]C) +M43 H11 H(CC[5,5]C[5]H) +M43 H11A H(CC[5,5]C[5]H) +M43 H15 H(CC[5]2) +M43 H22 H(C[5,6]C[5,6]C[5]C[6]) +M43 H23 H(C[6]C[5,6]C[6]H) +M43 H23A H(C[6]C[5,6]C[6]H) +M43 H24 H(C[6]C[6]2S) +M43 H26 H(CHHS) +M43 H26A H(CHHS) +M43 H26B H(CHHS) +M43 H29 H(C[5]C[5]2C) +M43 H30 H(CC[5]CH) +M43 H30A H(CC[5]CH) +M43 H31 H(CCCH) +M43 H31A H(CCCH) +M43 H35 H(C[5]C[5]2C) +M43 H36 H(CC[5]CH) +M43 H36A H(CC[5]CH) +M43 H40 H(C[5]C[5,5]C[5]C) +M43 H41 H(CC[5]CH) +M43 H41A H(CC[5]CH) +M43 H42 H(CCCH) +M43 H42A H(CCCH) +M43 H47 H(CC[5,5]HH) +M43 H47A H(CC[5,5]HH) +M43 H47B H(CC[5,5]HH) +M43 H48 H(C[5]C[5,5]C[5]H) +M43 H48A H(C[5]C[5,5]C[5]H) +M43 HN51 H(N[5]C[5,5]C[5]) +M43 H52 H(C[5]C[5]2C) +M43 H53 H(CC[5]CH) +M43 H53A H(CC[5]CH) +M43 H54 H(CCCH) +M43 H54A H(CCCH) +M43 H59 H(CC[5]HH) +M43 H59A H(CC[5]HH) +M43 H59B H(CC[5]HH) +M43 H60 H(CC[5]CH) +M43 H60A H(CC[5]CH) +M43 HN62 H(NCH) +M43 HN6A H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M43 N09 NI SING 1.904 0.020 1.904 0.020 -M43 N13 NI SING 1.904 0.020 1.904 0.020 -M43 NI N17 SING 1.904 0.020 1.904 0.020 -M43 N21 NI SING 1.904 0.020 1.904 0.020 -M43 O01 C02 SING 1.311 0.019 1.311 0.019 -M43 C02 O03 DOUB 1.211 0.019 1.211 0.019 -M43 C02 C04 SING 1.504 0.020 1.504 0.020 -M43 C04 C05 SING 1.519 0.017 1.519 0.017 -M43 C04 H04 SING 1.089 0.010 0.974 0.017 -M43 C04 H04A SING 1.089 0.010 0.974 0.017 -M43 C05 C06 SINGLE 1.524 0.020 1.524 0.020 -M43 C05 C22 SINGLE 1.524 0.020 1.524 0.020 -M43 C05 H05 SING 1.089 0.010 0.986 0.020 -M43 C06 C07 SING 1.530 0.020 1.530 0.020 -M43 C06 N21 SING 1.471 0.020 1.471 0.020 -M43 C06 H06 SING 1.089 0.010 0.985 0.017 -M43 C07 C08 SING 1.501 0.018 1.501 0.018 -M43 C07 H07 SING 1.089 0.010 0.978 0.015 -M43 C07 H07A SING 1.089 0.010 0.978 0.015 -M43 C08 N09 DOUB 1.358 0.020 1.358 0.020 -M43 C08 C58 SING 1.512 0.020 1.512 0.020 -M43 N09 C10 SING 1.472 0.015 1.472 0.015 -M43 C10 C11 SING 1.518 0.019 1.518 0.019 -M43 C10 C52 SINGLE 1.524 0.020 1.524 0.020 -M43 C10 H10 SING 1.089 0.010 0.985 0.017 -M43 C11 C12 SING 1.530 0.020 1.530 0.020 -M43 C11 H11 SING 1.089 0.010 0.979 0.020 -M43 C11 H11A SING 1.089 0.010 0.979 0.020 -M43 C12 N13 SING 1.471 0.020 1.471 0.020 -M43 C12 C46 SINGLE 1.524 0.020 1.524 0.020 -M43 C12 N51 SING 1.471 0.020 1.471 0.020 -M43 N13 C14 DOUB 1.358 0.020 1.358 0.020 -M43 C14 C15 SING 1.377 0.016 1.377 0.016 -M43 C14 C40 SING 1.512 0.017 1.512 0.017 -M43 C15 C16 DOUB 1.377 0.016 1.377 0.016 -M43 C15 H15 SING 1.082 0.013 0.948 0.020 -M43 C16 N17 SING 1.353 0.020 1.353 0.020 -M43 C16 C35 SING 1.514 0.011 1.514 0.011 -M43 N17 C18 SING 1.339 0.020 1.339 0.020 -M43 C18 C19 DOUB 1.427 0.015 1.427 0.015 -M43 C18 C29 SING 1.512 0.020 1.512 0.020 -M43 C19 C20 SING 1.390 0.020 1.390 0.020 -M43 C19 C27 SING 1.480 0.014 1.480 0.014 -M43 C20 N21 DOUB 1.358 0.020 1.358 0.020 -M43 C20 C22 SING 1.514 0.011 1.514 0.011 -M43 C22 C23 SING 1.510 0.013 1.510 0.013 -M43 C22 H22 SING 1.089 0.010 0.985 0.017 -M43 C23 C24 SING 1.518 0.014 1.518 0.014 -M43 C23 H23 SING 1.089 0.010 0.978 0.019 -M43 C23 H23A SING 1.089 0.010 0.978 0.019 -M43 C24 S25 SING 1.832 0.020 1.832 0.020 -M43 C24 C27 SING 1.506 0.016 1.506 0.016 -M43 C24 H24 SING 1.089 0.010 0.988 0.020 -M43 S25 C26 SINGLE 1.810 0.020 1.810 0.020 -M43 C26 H26 SING 1.089 0.010 0.967 0.020 -M43 C26 H26A SING 1.089 0.010 0.967 0.020 -M43 C26 H26B SING 1.089 0.010 0.967 0.020 -M43 C27 O28 DOUB 1.225 0.011 1.225 0.011 -M43 C29 C30 SING 1.543 0.015 1.543 0.015 -M43 C29 C35 SING 1.558 0.020 1.558 0.020 -M43 C29 H29 SING 1.089 0.010 0.983 0.013 -M43 C30 C31 SING 1.519 0.010 1.519 0.010 -M43 C30 H30 SING 1.089 0.010 0.980 0.014 -M43 C30 H30A SING 1.089 0.010 0.980 0.014 -M43 C31 C32 SING 1.500 0.012 1.500 0.012 -M43 C31 H31 SING 1.089 0.010 0.978 0.020 -M43 C31 H31A SING 1.089 0.010 0.978 0.020 -M43 C32 O33 SING 1.311 0.019 1.311 0.019 -M43 C32 O34 DOUB 1.211 0.019 1.211 0.019 -M43 C35 C36 SING 1.525 0.020 1.525 0.020 -M43 C35 H35 SING 1.089 0.010 0.983 0.013 -M43 C36 C37 SING 1.504 0.020 1.504 0.020 -M43 C36 H36 SING 1.089 0.010 0.974 0.017 -M43 C36 H36A SING 1.089 0.010 0.974 0.017 -M43 C37 O38 DOUB 1.211 0.019 1.211 0.019 -M43 C37 O39 SING 1.311 0.019 1.311 0.019 -M43 C40 C41 SING 1.525 0.020 1.525 0.020 -M43 C40 C46 SINGLE 1.524 0.020 1.524 0.020 -M43 C40 H40 SING 1.089 0.010 0.988 0.020 -M43 C41 C42 SING 1.519 0.010 1.519 0.010 -M43 C41 H41 SING 1.089 0.010 0.980 0.014 -M43 C41 H41A SING 1.089 0.010 0.980 0.014 -M43 C42 C43 SING 1.500 0.012 1.500 0.012 -M43 C42 H42 SING 1.089 0.010 0.978 0.020 -M43 C42 H42A SING 1.089 0.010 0.978 0.020 -M43 C43 O44 DOUB 1.211 0.019 1.211 0.019 -M43 C43 O45 SING 1.311 0.019 1.311 0.019 -M43 C46 C47 SING 1.532 0.019 1.532 0.019 -M43 C46 C48 SING 1.538 0.018 1.538 0.018 -M43 C47 H47 SING 1.089 0.010 0.968 0.020 -M43 C47 H47A SING 1.089 0.010 0.968 0.020 -M43 C47 H47B SING 1.089 0.010 0.968 0.020 -M43 C48 C49 SING 1.492 0.017 1.492 0.017 -M43 C48 H48 SING 1.089 0.010 0.974 0.010 -M43 C48 H48A SING 1.089 0.010 0.974 0.010 -M43 C49 O50 DOUB 1.235 0.012 1.235 0.012 -M43 C49 N51 SING 1.332 0.013 1.332 0.013 -M43 N51 HN51 SING 1.016 0.010 0.858 0.015 -M43 C52 C53 SING 1.530 0.012 1.530 0.012 -M43 C52 C58 SINGLE 1.524 0.020 1.524 0.020 -M43 C52 H52 SING 1.089 0.010 0.982 0.019 -M43 C53 C54 SING 1.519 0.010 1.519 0.010 -M43 C53 H53 SING 1.089 0.010 0.980 0.014 -M43 C53 H53A SING 1.089 0.010 0.980 0.014 -M43 C54 C55 SING 1.500 0.012 1.500 0.012 -M43 C54 H54 SING 1.089 0.010 0.978 0.020 -M43 C54 H54A SING 1.089 0.010 0.978 0.020 -M43 C55 O56 DOUB 1.211 0.019 1.211 0.019 -M43 C55 O57 SING 1.311 0.019 1.311 0.019 -M43 C58 C59 SING 1.539 0.010 1.539 0.010 -M43 C58 C60 SING 1.525 0.020 1.525 0.020 -M43 C59 H59 SING 1.089 0.010 0.974 0.020 -M43 C59 H59A SING 1.089 0.010 0.974 0.020 -M43 C59 H59B SING 1.089 0.010 0.974 0.020 -M43 C60 C61 SING 1.518 0.010 1.518 0.010 -M43 C60 H60 SING 1.089 0.010 0.964 0.010 -M43 C60 H60A SING 1.089 0.010 0.964 0.010 -M43 C61 N62 SING 1.324 0.014 1.324 0.014 -M43 C61 O63 DOUB 1.237 0.015 1.237 0.015 -M43 N62 HN62 SING 1.016 0.010 0.881 0.020 -M43 N62 HN6A SING 1.016 0.010 0.881 0.020 -M43 O01 H49 SING 0.970 0.012 0.888 0.020 -M43 O33 H50 SING 0.970 0.012 0.888 0.020 -M43 O39 H51 SING 0.970 0.012 0.888 0.020 -M43 O45 H521 SING 0.970 0.012 0.888 0.020 -M43 O57 H531 SING 0.970 0.012 0.888 0.020 +M43 N09 NI SING n 2.1 0.06 2.1 0.06 +M43 N13 NI SING n 2.1 0.06 2.1 0.06 +M43 NI N17 SING n 2.1 0.06 2.1 0.06 +M43 N21 NI SING n 2.1 0.06 2.1 0.06 +M43 O01 C02 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C02 O03 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C02 C04 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C04 C05 SINGLE n 1.525 0.0150 1.525 0.0150 +M43 C05 C06 SINGLE n 1.532 0.0123 1.532 0.0123 +M43 C05 C22 SINGLE n 1.544 0.0168 1.544 0.0168 +M43 C06 C07 SINGLE n 1.516 0.0172 1.516 0.0172 +M43 C06 N21 SINGLE n 1.479 0.0100 1.479 0.0100 +M43 C07 C08 SINGLE n 1.490 0.0157 1.490 0.0157 +M43 C08 N09 DOUBLE n 1.271 0.0134 1.271 0.0134 +M43 C08 C58 SINGLE n 1.521 0.0180 1.521 0.0180 +M43 N09 C10 SINGLE n 1.473 0.0164 1.473 0.0164 +M43 C10 C11 SINGLE n 1.535 0.0179 1.535 0.0179 +M43 C10 C52 SINGLE n 1.533 0.0142 1.533 0.0142 +M43 C11 C12 SINGLE n 1.535 0.0107 1.535 0.0107 +M43 C12 N13 SINGLE n 1.473 0.0121 1.473 0.0121 +M43 C12 C46 SINGLE n 1.568 0.0100 1.568 0.0100 +M43 C12 N51 SINGLE n 1.458 0.0167 1.458 0.0167 +M43 N13 C14 DOUBLE n 1.294 0.0168 1.294 0.0168 +M43 C14 C15 SINGLE n 1.369 0.0200 1.369 0.0200 +M43 C14 C40 SINGLE n 1.518 0.0114 1.518 0.0114 +M43 C15 C16 DOUBLE n 1.369 0.0200 1.369 0.0200 +M43 C16 N17 SINGLE n 1.355 0.0191 1.355 0.0191 +M43 C16 C35 SINGLE n 1.518 0.0114 1.518 0.0114 +M43 N17 C18 SINGLE n 1.366 0.0100 1.366 0.0100 +M43 C18 C19 DOUBLE n 1.459 0.0200 1.459 0.0200 +M43 C18 C29 SINGLE n 1.508 0.0102 1.508 0.0102 +M43 C19 C20 SINGLE n 1.348 0.0200 1.348 0.0200 +M43 C19 C27 SINGLE n 1.385 0.0200 1.385 0.0200 +M43 C20 N21 DOUBLE n 1.278 0.0103 1.278 0.0103 +M43 C20 C22 SINGLE n 1.506 0.0200 1.506 0.0200 +M43 C22 C23 SINGLE n 1.522 0.0100 1.522 0.0100 +M43 C23 C24 SINGLE n 1.522 0.0128 1.522 0.0128 +M43 C24 S25 SINGLE n 1.830 0.0200 1.830 0.0200 +M43 C24 C27 SINGLE n 1.505 0.0148 1.505 0.0148 +M43 S25 C26 SINGLE n 1.794 0.0200 1.794 0.0200 +M43 C27 O28 DOUBLE n 1.223 0.0115 1.223 0.0115 +M43 C29 C30 SINGLE n 1.529 0.0151 1.529 0.0151 +M43 C29 C35 SINGLE n 1.541 0.0154 1.541 0.0154 +M43 C30 C31 SINGLE n 1.526 0.0118 1.526 0.0118 +M43 C31 C32 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C32 O33 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C32 O34 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C35 C36 SINGLE n 1.524 0.0163 1.524 0.0163 +M43 C36 C37 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C37 O38 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C37 O39 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C40 C41 SINGLE n 1.533 0.0158 1.533 0.0158 +M43 C40 C46 SINGLE n 1.562 0.0104 1.562 0.0104 +M43 C41 C42 SINGLE n 1.529 0.0107 1.529 0.0107 +M43 C42 C43 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C43 O44 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C43 O45 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C46 C47 SINGLE n 1.531 0.0129 1.531 0.0129 +M43 C46 C48 SINGLE n 1.536 0.0100 1.536 0.0100 +M43 C48 C49 SINGLE n 1.503 0.0135 1.503 0.0135 +M43 C49 O50 DOUBLE n 1.236 0.0100 1.236 0.0100 +M43 C49 N51 SINGLE n 1.335 0.0103 1.335 0.0103 +M43 C52 C53 SINGLE n 1.525 0.0100 1.525 0.0100 +M43 C52 C58 SINGLE n 1.556 0.0187 1.556 0.0187 +M43 C53 C54 SINGLE n 1.521 0.0187 1.521 0.0187 +M43 C54 C55 SINGLE n 1.518 0.0135 1.518 0.0135 +M43 C55 O56 DOUBLE n 1.249 0.0161 1.249 0.0161 +M43 C55 O57 SINGLE n 1.249 0.0161 1.249 0.0161 +M43 C58 C59 SINGLE n 1.538 0.0100 1.538 0.0100 +M43 C58 C60 SINGLE n 1.547 0.0134 1.547 0.0134 +M43 C60 C61 SINGLE n 1.516 0.0100 1.516 0.0100 +M43 C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +M43 C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +M43 C04 H04 SINGLE n 1.092 0.0100 0.975 0.0153 +M43 C04 H04A SINGLE n 1.092 0.0100 0.975 0.0153 +M43 C05 H05 SINGLE n 1.092 0.0100 0.990 0.0164 +M43 C06 H06 SINGLE n 1.092 0.0100 0.988 0.0192 +M43 C07 H07 SINGLE n 1.092 0.0100 0.980 0.0183 +M43 C07 H07A SINGLE n 1.092 0.0100 0.980 0.0183 +M43 C10 H10 SINGLE n 1.092 0.0100 0.988 0.0162 +M43 C11 H11 SINGLE n 1.092 0.0100 0.981 0.0162 +M43 C11 H11A SINGLE n 1.092 0.0100 0.981 0.0162 +M43 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0200 +M43 C22 H22 SINGLE n 1.092 0.0100 0.990 0.0186 +M43 C23 H23 SINGLE n 1.092 0.0100 0.977 0.0141 +M43 C23 H23A SINGLE n 1.092 0.0100 0.977 0.0141 +M43 C24 H24 SINGLE n 1.092 0.0100 0.989 0.0172 +M43 C26 H26 SINGLE n 1.092 0.0100 0.975 0.0110 +M43 C26 H26A SINGLE n 1.092 0.0100 0.975 0.0110 +M43 C26 H26B SINGLE n 1.092 0.0100 0.975 0.0110 +M43 C29 H29 SINGLE n 1.092 0.0100 0.994 0.0124 +M43 C30 H30 SINGLE n 1.092 0.0100 0.985 0.0191 +M43 C30 H30A SINGLE n 1.092 0.0100 0.985 0.0191 +M43 C31 H31 SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C31 H31A SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C35 H35 SINGLE n 1.092 0.0100 0.991 0.0125 +M43 C36 H36 SINGLE n 1.092 0.0100 0.981 0.0114 +M43 C36 H36A SINGLE n 1.092 0.0100 0.981 0.0114 +M43 C40 H40 SINGLE n 1.092 0.0100 0.989 0.0172 +M43 C41 H41 SINGLE n 1.092 0.0100 0.988 0.0200 +M43 C41 H41A SINGLE n 1.092 0.0100 0.988 0.0200 +M43 C42 H42 SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C42 H42A SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C47 H47 SINGLE n 1.092 0.0100 0.970 0.0200 +M43 C47 H47A SINGLE n 1.092 0.0100 0.970 0.0200 +M43 C47 H47B SINGLE n 1.092 0.0100 0.970 0.0200 +M43 C48 H48 SINGLE n 1.092 0.0100 0.980 0.0142 +M43 C48 H48A SINGLE n 1.092 0.0100 0.980 0.0142 +M43 N51 HN51 SINGLE n 1.013 0.0120 0.862 0.0100 +M43 C52 H52 SINGLE n 1.092 0.0100 0.991 0.0126 +M43 C53 H53 SINGLE n 1.092 0.0100 0.982 0.0146 +M43 C53 H53A SINGLE n 1.092 0.0100 0.982 0.0146 +M43 C54 H54 SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C54 H54A SINGLE n 1.092 0.0100 0.981 0.0172 +M43 C59 H59 SINGLE n 1.092 0.0100 0.976 0.0200 +M43 C59 H59A SINGLE n 1.092 0.0100 0.976 0.0200 +M43 C59 H59B SINGLE n 1.092 0.0100 0.976 0.0200 +M43 C60 H60 SINGLE n 1.092 0.0100 0.970 0.0132 +M43 C60 H60A SINGLE n 1.092 0.0100 0.970 0.0132 +M43 N62 HN62 SINGLE n 1.013 0.0120 0.887 0.0200 +M43 N62 HN6A SINGLE n 1.013 0.0120 0.887 0.0200 loop_ _chem_comp_angle.comp_id @@ -280,255 +389,236 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M43 N09 NI N13 90.000 3.00 -M43 N09 NI N13 180.000 3.00 -M43 N09 NI N17 90.000 3.00 -M43 N09 NI N17 180.000 3.00 -M43 N09 NI N21 90.000 3.00 -M43 N09 NI N21 180.000 3.00 -M43 N13 NI N17 90.000 3.00 -M43 N13 NI N17 180.000 3.00 -M43 N13 NI N21 90.000 3.00 -M43 N13 NI N21 180.000 3.00 -M43 N17 NI N21 90.000 3.00 -M43 N17 NI N21 180.000 3.00 -M43 C02 O01 H49 110.447 3.00 -M43 O01 C02 O03 123.120 1.34 -M43 O01 C02 C04 112.607 1.75 -M43 O03 C02 C04 124.273 1.34 -M43 C02 C04 C05 112.870 2.69 -M43 C02 C04 H04 108.901 0.22 -M43 C02 C04 H04A 108.901 0.22 -M43 C05 C04 H04 108.800 0.39 -M43 C05 C04 H04A 108.800 0.39 -M43 H04 C04 H04A 107.537 0.98 -M43 C04 C05 C06 113.588 2.91 -M43 C04 C05 C22 113.588 2.91 -M43 C04 C05 H05 108.594 1.70 -M43 C06 C05 C22 112.190 0.44 -M43 C06 C05 H05 108.688 1.25 -M43 C22 C05 H05 108.688 1.25 -M43 C05 C06 C07 113.148 3.00 -M43 C05 C06 N21 104.683 3.00 -M43 C05 C06 H06 109.123 2.27 -M43 C07 C06 N21 113.154 3.00 -M43 C07 C06 H06 108.379 2.22 -M43 N21 C06 H06 110.311 1.43 -M43 C06 C07 C08 110.243 3.00 -M43 C06 C07 H07 109.536 1.11 -M43 C06 C07 H07A 109.536 1.11 -M43 C08 C07 H07 109.587 0.94 -M43 C08 C07 H07A 109.587 0.94 -M43 H07 C07 H07A 108.485 0.61 -M43 C07 C08 N09 124.016 3.00 -M43 C07 C08 C58 122.673 3.00 -M43 N09 C08 C58 113.311 2.04 -M43 NI N09 C08 125.954 3.00 -M43 NI N09 C10 118.830 3.00 -M43 C08 N09 C10 115.215 0.45 -M43 N09 C10 C11 113.154 3.00 -M43 N09 C10 C52 104.683 3.00 -M43 N09 C10 H10 109.709 2.98 -M43 C11 C10 C52 113.148 3.00 -M43 C11 C10 H10 108.814 1.87 -M43 C52 C10 H10 109.123 2.27 -M43 C10 C11 C12 110.515 2.92 -M43 C10 C11 H11 109.359 0.89 -M43 C10 C11 H11A 109.359 0.89 -M43 C12 C11 H11 109.262 0.66 -M43 C12 C11 H11A 109.262 0.66 -M43 H11 C11 H11A 108.007 1.20 -M43 C11 C12 N13 113.154 3.00 -M43 C11 C12 C46 113.148 3.00 -M43 C11 C12 N51 113.154 3.00 -M43 N13 C12 C46 104.683 3.00 -M43 N13 C12 N51 109.471 3.00 -M43 C46 C12 N51 104.683 3.00 -M43 NI N13 C12 122.294 3.00 -M43 NI N13 C14 119.026 3.00 -M43 C12 N13 C14 118.680 0.45 -M43 N13 C14 C15 120.032 3.00 -M43 N13 C14 C40 116.625 0.72 -M43 C15 C14 C40 123.343 2.89 -M43 C14 C15 C16 123.109 0.58 -M43 C14 C15 H15 118.446 0.69 -M43 C16 C15 H15 118.446 0.69 -M43 C15 C16 N17 119.781 1.74 -M43 C15 C16 C35 126.577 3.00 -M43 N17 C16 C35 113.642 1.31 -M43 NI N17 C16 119.026 3.00 -M43 NI N17 C18 119.576 3.00 -M43 C16 N17 C18 121.398 3.00 -M43 N17 C18 C19 120.583 3.00 -M43 N17 C18 C29 120.336 0.30 -M43 C19 C18 C29 119.081 3.00 -M43 C18 C19 C20 120.106 3.00 -M43 C18 C19 C27 119.947 2.09 -M43 C20 C19 C27 119.947 2.09 -M43 C19 C20 N21 120.583 3.00 -M43 C19 C20 C22 123.864 3.00 -M43 N21 C20 C22 115.553 0.72 -M43 NI N21 C06 118.275 3.00 -M43 NI N21 C20 119.576 3.00 -M43 C06 N21 C20 122.149 3.00 -M43 C05 C22 C20 106.245 3.00 -M43 C05 C22 C23 113.148 3.00 -M43 C05 C22 H22 109.123 2.27 -M43 C20 C22 C23 111.808 3.00 -M43 C20 C22 H22 109.036 1.67 -M43 C23 C22 H22 108.814 1.87 -M43 C22 C23 C24 111.073 2.49 -M43 C22 C23 H23 108.994 0.60 -M43 C22 C23 H23A 108.994 0.60 -M43 C24 C23 H23 109.891 0.95 -M43 C24 C23 H23A 109.891 0.95 -M43 H23 C23 H23A 108.062 1.22 -M43 C23 C24 S25 110.264 2.77 -M43 C23 C24 C27 111.440 2.90 -M43 C23 C24 H24 108.833 1.27 -M43 S25 C24 C27 109.358 3.00 -M43 S25 C24 H24 108.219 1.39 -M43 C27 C24 H24 108.885 1.24 -M43 C24 S25 C26 102.056 1.97 -M43 S25 C26 H26 109.463 3.00 -M43 S25 C26 H26A 109.463 3.00 -M43 S25 C26 H26B 109.463 3.00 -M43 H26 C26 H26A 109.465 1.44 -M43 H26 C26 H26B 109.465 1.44 -M43 H26A C26 H26B 109.465 1.44 -M43 C19 C27 C24 119.257 3.00 -M43 C19 C27 O28 120.679 0.90 -M43 C24 C27 O28 120.063 2.23 -M43 C18 C29 C30 111.867 3.00 -M43 C18 C29 C35 103.450 1.20 -M43 C18 C29 H29 110.156 2.19 -M43 C30 C29 C35 113.588 2.91 -M43 C30 C29 H29 109.505 1.32 -M43 C35 C29 H29 108.513 0.95 -M43 C29 C30 C31 113.885 1.96 -M43 C29 C30 H30 108.757 0.43 -M43 C29 C30 H30A 108.757 0.43 -M43 C31 C30 H30 109.027 0.39 -M43 C31 C30 H30A 109.027 0.39 -M43 H30 C30 H30A 107.566 0.73 -M43 C30 C31 C32 113.752 1.22 -M43 C30 C31 H31 108.705 0.27 -M43 C30 C31 H31A 108.705 0.27 -M43 C32 C31 H31 108.528 0.87 -M43 C32 C31 H31A 108.528 0.87 -M43 H31 C31 H31A 107.724 1.61 -M43 C31 C32 O33 113.315 1.57 -M43 C31 C32 O34 123.754 1.42 -M43 O33 C32 O34 122.931 1.34 -M43 C32 O33 H50 110.447 3.00 -M43 C16 C35 C29 108.990 3.00 -M43 C16 C35 C36 111.867 3.00 -M43 C16 C35 H35 110.427 0.54 -M43 C29 C35 C36 113.588 2.91 -M43 C29 C35 H35 108.513 0.95 -M43 C36 C35 H35 108.336 2.00 -M43 C35 C36 C37 112.870 2.69 -M43 C35 C36 H36 109.153 0.54 -M43 C35 C36 H36A 109.153 0.54 -M43 C37 C36 H36 108.901 0.22 -M43 C37 C36 H36A 108.901 0.22 -M43 H36 C36 H36A 107.537 0.98 -M43 C36 C37 O38 124.273 1.34 -M43 C36 C37 O39 112.607 1.75 -M43 O38 C37 O39 123.120 1.34 -M43 C37 O39 H51 110.447 3.00 -M43 C14 C40 C41 111.867 3.00 -M43 C14 C40 C46 101.775 0.23 -M43 C14 C40 H40 108.400 2.93 -M43 C41 C40 C46 119.188 3.00 -M43 C41 C40 H40 108.260 1.96 -M43 C46 C40 H40 108.062 2.16 -M43 C40 C41 C42 113.200 2.66 -M43 C40 C41 H41 108.468 0.44 -M43 C40 C41 H41A 108.468 0.44 -M43 C42 C41 H41 109.027 0.39 -M43 C42 C41 H41A 109.027 0.39 -M43 H41 C41 H41A 107.566 0.73 -M43 C41 C42 C43 113.752 1.22 -M43 C41 C42 H42 108.705 0.27 -M43 C41 C42 H42A 108.705 0.27 -M43 C43 C42 H42 108.528 0.87 -M43 C43 C42 H42A 108.528 0.87 -M43 H42 C42 H42A 107.724 1.61 -M43 C42 C43 O44 123.754 1.42 -M43 C42 C43 O45 113.315 1.57 -M43 O44 C43 O45 122.931 1.34 -M43 C43 O45 H521 110.447 3.00 -M43 C12 C46 C40 104.671 3.00 -M43 C12 C46 C47 113.588 2.91 -M43 C12 C46 C48 104.671 3.00 -M43 C40 C46 C47 112.124 3.00 -M43 C40 C46 C48 104.117 3.00 -M43 C47 C46 C48 109.795 1.88 -M43 C46 C47 H47 109.600 0.15 -M43 C46 C47 H47A 109.600 0.15 -M43 C46 C47 H47B 109.600 0.15 -M43 H47 C47 H47A 109.316 1.71 -M43 H47 C47 H47B 109.316 1.71 -M43 H47A C47 H47B 109.316 1.71 -M43 C46 C48 C49 106.087 2.52 -M43 C46 C48 H48 110.639 3.00 -M43 C46 C48 H48A 110.639 3.00 -M43 C49 C48 H48 109.913 1.56 -M43 C49 C48 H48A 109.913 1.56 -M43 H48 C48 H48A 108.657 0.16 -M43 C48 C49 O50 127.440 1.80 -M43 C48 C49 N51 108.079 0.57 -M43 O50 C49 N51 124.481 0.40 -M43 C12 N51 C49 115.220 0.50 -M43 C12 N51 HN51 121.074 3.00 -M43 C49 N51 HN51 123.707 2.42 -M43 C10 C52 C53 111.998 1.16 -M43 C10 C52 C58 102.764 0.45 -M43 C10 C52 H52 108.688 1.25 -M43 C53 C52 C58 113.588 2.91 -M43 C53 C52 H52 108.170 1.15 -M43 C58 C52 H52 107.459 1.27 -M43 C52 C53 C54 114.628 1.80 -M43 C52 C53 H53 108.622 0.55 -M43 C52 C53 H53A 108.622 0.55 -M43 C54 C53 H53 109.027 0.39 -M43 C54 C53 H53A 109.027 0.39 -M43 H53 C53 H53A 107.566 0.73 -M43 C53 C54 C55 113.752 1.22 -M43 C53 C54 H54 108.705 0.27 -M43 C53 C54 H54A 108.705 0.27 -M43 C55 C54 H54 108.528 0.87 -M43 C55 C54 H54A 108.528 0.87 -M43 H54 C54 H54A 107.724 1.61 -M43 C54 C55 O56 123.754 1.42 -M43 C54 C55 O57 113.315 1.57 -M43 O56 C55 O57 122.931 1.34 -M43 C55 O57 H531 110.447 3.00 -M43 C08 C58 C52 109.471 3.00 -M43 C08 C58 C59 111.867 3.00 -M43 C08 C58 C60 111.867 3.00 -M43 C52 C58 C59 112.394 2.70 -M43 C52 C58 C60 113.588 2.91 -M43 C59 C58 C60 110.548 2.31 -M43 C58 C59 H59 109.458 3.00 -M43 C58 C59 H59A 109.458 3.00 -M43 C58 C59 H59B 109.458 3.00 -M43 H59 C59 H59A 109.335 1.49 -M43 H59 C59 H59B 109.335 1.49 -M43 H59A C59 H59B 109.335 1.49 -M43 C58 C60 C61 112.870 2.69 -M43 C58 C60 H60 108.281 0.16 -M43 C58 C60 H60A 108.281 0.16 -M43 C61 C60 H60 108.365 0.13 -M43 C61 C60 H60A 108.365 0.13 -M43 H60 C60 H60A 107.442 3.00 -M43 C60 C61 N62 116.694 1.89 -M43 C60 C61 O63 121.003 1.83 -M43 N62 C61 O63 122.303 1.02 -M43 C61 N62 HN62 119.962 2.39 -M43 C61 N62 HN6A 119.962 2.39 -M43 HN62 N62 HN6A 120.075 3.00 +M43 O01 C02 O03 125.999 3.00 +M43 O01 C02 C04 117.000 3.00 +M43 O03 C02 C04 117.000 3.00 +M43 C02 C04 C05 112.827 3.00 +M43 C02 C04 H04 108.667 1.50 +M43 C02 C04 H04A 108.667 1.50 +M43 C05 C04 H04 108.631 1.50 +M43 C05 C04 H04A 108.631 1.50 +M43 H04 C04 H04A 107.733 1.50 +M43 C04 C05 C06 113.530 3.00 +M43 C04 C05 C22 115.715 3.00 +M43 C04 C05 H05 108.224 2.51 +M43 C06 C05 C22 104.071 2.36 +M43 C06 C05 H05 108.340 1.99 +M43 C22 C05 H05 108.361 1.50 +M43 C05 C06 C07 118.538 3.00 +M43 C05 C06 N21 104.755 3.00 +M43 C05 C06 H06 108.931 3.00 +M43 C07 C06 N21 110.055 3.00 +M43 C07 C06 H06 109.175 1.50 +M43 N21 C06 H06 108.777 1.50 +M43 C06 C07 C08 112.855 3.00 +M43 C06 C07 H07 109.047 1.50 +M43 C06 C07 H07A 109.047 1.50 +M43 C08 C07 H07 109.451 1.50 +M43 C08 C07 H07A 109.451 1.50 +M43 H07 C07 H07A 107.466 1.50 +M43 C07 C08 N09 123.357 3.00 +M43 C07 C08 C58 122.633 3.00 +M43 N09 C08 C58 114.010 2.95 +M43 C08 N09 C10 108.128 3.00 +M43 N09 C10 C11 110.055 3.00 +M43 N09 C10 C52 104.755 3.00 +M43 N09 C10 H10 110.121 1.50 +M43 C11 C10 C52 113.530 3.00 +M43 C11 C10 H10 108.531 2.84 +M43 C52 C10 H10 110.152 2.22 +M43 C10 C11 C12 119.045 3.00 +M43 C10 C11 H11 109.243 1.50 +M43 C10 C11 H11A 109.243 1.50 +M43 C12 C11 H11 108.255 1.50 +M43 C12 C11 H11A 108.255 1.50 +M43 H11 C11 H11A 107.086 1.50 +M43 C11 C12 N13 109.318 2.92 +M43 C11 C12 C46 115.105 3.00 +M43 C11 C12 N51 111.721 1.50 +M43 N13 C12 C46 104.598 1.76 +M43 N13 C12 N51 112.189 3.00 +M43 C46 C12 N51 103.112 1.50 +M43 C12 N13 C14 107.888 3.00 +M43 N13 C14 C15 124.145 3.00 +M43 N13 C14 C40 113.240 2.95 +M43 C15 C14 C40 122.616 3.00 +M43 C14 C15 C16 124.283 3.00 +M43 C14 C15 H15 117.859 2.75 +M43 C16 C15 H15 117.859 2.75 +M43 C15 C16 N17 123.425 3.00 +M43 C15 C16 C35 123.392 3.00 +M43 N17 C16 C35 113.183 1.78 +M43 C16 N17 C18 108.295 1.50 +M43 N17 C18 C19 124.332 3.00 +M43 N17 C18 C29 111.997 1.50 +M43 C19 C18 C29 123.671 3.00 +M43 C18 C19 C20 118.881 3.00 +M43 C18 C19 C27 123.417 3.00 +M43 C20 C19 C27 117.702 2.75 +M43 C19 C20 N21 124.079 3.00 +M43 C19 C20 C22 121.595 3.00 +M43 N21 C20 C22 114.326 2.49 +M43 C06 N21 C20 107.645 1.50 +M43 C05 C22 C20 102.121 3.00 +M43 C05 C22 C23 114.648 3.00 +M43 C05 C22 H22 108.129 1.50 +M43 C20 C22 C23 109.251 3.00 +M43 C20 C22 H22 107.201 1.50 +M43 C23 C22 H22 108.414 2.16 +M43 C22 C23 C24 111.389 3.00 +M43 C22 C23 H23 109.623 1.50 +M43 C22 C23 H23A 109.623 1.50 +M43 C24 C23 H23 109.134 1.50 +M43 C24 C23 H23A 109.134 1.50 +M43 H23 C23 H23A 107.946 1.50 +M43 C23 C24 S25 110.067 3.00 +M43 C23 C24 C27 111.053 2.87 +M43 C23 C24 H24 108.722 3.00 +M43 S25 C24 C27 107.200 3.00 +M43 S25 C24 H24 108.253 1.92 +M43 C27 C24 H24 108.732 1.50 +M43 C24 S25 C26 101.634 3.00 +M43 S25 C26 H26 109.458 1.50 +M43 S25 C26 H26A 109.458 1.50 +M43 S25 C26 H26B 109.458 1.50 +M43 H26 C26 H26A 109.529 3.00 +M43 H26 C26 H26B 109.529 3.00 +M43 H26A C26 H26B 109.529 3.00 +M43 C19 C27 C24 119.786 3.00 +M43 C19 C27 O28 120.859 1.77 +M43 C24 C27 O28 119.356 2.31 +M43 C18 C29 C30 113.181 3.00 +M43 C18 C29 C35 101.706 1.50 +M43 C18 C29 H29 109.880 3.00 +M43 C30 C29 C35 114.087 3.00 +M43 C30 C29 H29 109.079 1.50 +M43 C35 C29 H29 109.518 3.00 +M43 C29 C30 C31 114.776 1.50 +M43 C29 C30 H30 108.741 1.50 +M43 C29 C30 H30A 108.741 1.50 +M43 C31 C30 H30 108.901 1.50 +M43 C31 C30 H30A 108.901 1.50 +M43 H30 C30 H30A 107.711 1.50 +M43 C30 C31 C32 113.560 3.00 +M43 C30 C31 H31 108.907 1.50 +M43 C30 C31 H31A 108.907 1.50 +M43 C32 C31 H31 108.600 1.50 +M43 C32 C31 H31A 108.600 1.50 +M43 H31 C31 H31A 107.539 1.50 +M43 C31 C32 O33 118.035 1.95 +M43 C31 C32 O34 118.035 1.95 +M43 O33 C32 O34 123.930 1.82 +M43 C16 C35 C29 101.953 1.50 +M43 C16 C35 C36 111.549 3.00 +M43 C16 C35 H35 111.033 3.00 +M43 C29 C35 C36 113.530 3.00 +M43 C29 C35 H35 109.667 3.00 +M43 C36 C35 H35 108.346 3.00 +M43 C35 C36 C37 112.827 3.00 +M43 C35 C36 H36 108.626 1.50 +M43 C35 C36 H36A 108.626 1.50 +M43 C37 C36 H36 108.667 1.50 +M43 C37 C36 H36A 108.667 1.50 +M43 H36 C36 H36A 107.554 1.50 +M43 C36 C37 O38 117.000 3.00 +M43 C36 C37 O39 117.000 3.00 +M43 O38 C37 O39 125.999 3.00 +M43 C14 C40 C41 111.549 3.00 +M43 C14 C40 C46 103.456 3.00 +M43 C14 C40 H40 110.301 3.00 +M43 C41 C40 C46 114.165 3.00 +M43 C41 C40 H40 107.866 2.18 +M43 C46 C40 H40 108.031 2.18 +M43 C40 C41 C42 113.970 3.00 +M43 C40 C41 H41 108.487 1.50 +M43 C40 C41 H41A 108.487 1.50 +M43 C42 C41 H41 108.714 1.50 +M43 C42 C41 H41A 108.714 1.50 +M43 H41 C41 H41A 107.238 1.50 +M43 C41 C42 C43 113.560 3.00 +M43 C41 C42 H42 108.868 1.50 +M43 C41 C42 H42A 108.868 1.50 +M43 C43 C42 H42 108.600 1.50 +M43 C43 C42 H42A 108.600 1.50 +M43 H42 C42 H42A 107.539 1.50 +M43 C42 C43 O44 118.035 1.95 +M43 C42 C43 O45 118.035 1.95 +M43 O44 C43 O45 123.930 1.82 +M43 C12 C46 C40 104.207 3.00 +M43 C12 C46 C47 115.424 1.50 +M43 C12 C46 C48 104.797 3.00 +M43 C40 C46 C47 113.988 1.50 +M43 C40 C46 C48 116.206 3.00 +M43 C47 C46 C48 110.913 1.50 +M43 C46 C47 H47 109.854 1.50 +M43 C46 C47 H47A 109.854 1.50 +M43 C46 C47 H47B 109.854 1.50 +M43 H47 C47 H47A 109.245 3.00 +M43 H47 C47 H47B 109.245 3.00 +M43 H47A C47 H47B 109.245 3.00 +M43 C46 C48 C49 103.456 3.00 +M43 C46 C48 H48 110.354 1.50 +M43 C46 C48 H48A 110.354 1.50 +M43 C49 C48 H48 110.552 1.50 +M43 C49 C48 H48A 110.552 1.50 +M43 H48 C48 H48A 108.834 1.85 +M43 C48 C49 O50 126.747 1.50 +M43 C48 C49 N51 108.591 1.50 +M43 O50 C49 N51 124.662 1.50 +M43 C12 N51 C49 113.028 1.50 +M43 C12 N51 HN51 123.866 3.00 +M43 C49 N51 HN51 123.106 1.50 +M43 C10 C52 C53 115.458 3.00 +M43 C10 C52 C58 104.595 3.00 +M43 C10 C52 H52 107.700 2.40 +M43 C53 C52 C58 113.530 3.00 +M43 C53 C52 H52 107.860 2.04 +M43 C58 C52 H52 107.215 1.50 +M43 C52 C53 C54 113.680 2.22 +M43 C52 C53 H53 108.584 1.50 +M43 C52 C53 H53A 108.584 1.50 +M43 C54 C53 H53 108.901 1.50 +M43 C54 C53 H53A 108.901 1.50 +M43 H53 C53 H53A 107.711 1.50 +M43 C53 C54 C55 113.560 3.00 +M43 C53 C54 H54 108.907 1.50 +M43 C53 C54 H54A 108.907 1.50 +M43 C55 C54 H54 108.600 1.50 +M43 C55 C54 H54A 108.600 1.50 +M43 H54 C54 H54A 107.539 1.50 +M43 C54 C55 O56 118.035 1.95 +M43 C54 C55 O57 118.035 1.95 +M43 O56 C55 O57 123.930 1.82 +M43 C08 C58 C52 103.889 3.00 +M43 C08 C58 C59 111.549 3.00 +M43 C08 C58 C60 111.549 3.00 +M43 C52 C58 C59 112.967 3.00 +M43 C52 C58 C60 111.777 3.00 +M43 C59 C58 C60 110.778 1.50 +M43 C58 C59 H59 109.463 1.50 +M43 C58 C59 H59A 109.463 1.50 +M43 C58 C59 H59B 109.463 1.50 +M43 H59 C59 H59A 109.332 1.58 +M43 H59 C59 H59B 109.332 1.58 +M43 H59A C59 H59B 109.332 1.58 +M43 C58 C60 C61 115.438 2.39 +M43 C58 C60 H60 108.418 1.50 +M43 C58 C60 H60A 108.418 1.50 +M43 C61 C60 H60 108.462 1.50 +M43 C61 C60 H60A 108.462 1.50 +M43 H60 C60 H60A 107.490 1.50 +M43 C60 C61 N62 116.762 3.00 +M43 C60 C61 O63 121.175 2.80 +M43 N62 C61 O63 122.063 1.50 +M43 C61 N62 HN62 119.975 1.50 +M43 C61 N62 HN6A 119.975 1.50 +M43 HN62 N62 HN6A 120.050 3.00 +M43 N13 NI N17 90.0 5.0 +M43 N13 NI N09 90.0 5.0 +M43 N13 NI N21 180.0 5.0 +M43 N17 NI N09 180.0 5.0 +M43 N17 NI N21 90.0 5.0 +M43 N09 NI N21 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -540,520 +630,215 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M43 sp3_sp3_1 C22 C05 C06 N21 60.000 10.00 3 -M43 sp3_sp3_2 C22 C05 C06 C07 180.000 10.00 3 -M43 sp3_sp3_3 C22 C05 C06 H06 -60.000 10.00 3 -M43 sp3_sp3_4 C04 C05 C06 N21 -60.000 10.00 3 -M43 sp3_sp3_5 C04 C05 C06 C07 60.000 10.00 3 -M43 sp3_sp3_6 C04 C05 C06 H06 180.000 10.00 3 -M43 sp3_sp3_7 H05 C05 C06 N21 180.000 10.00 3 -M43 sp3_sp3_8 H05 C05 C06 C07 -60.000 10.00 3 -M43 sp3_sp3_9 H05 C05 C06 H06 60.000 10.00 3 -M43 sp2_sp3_1 NI N21 C06 C07 0.000 10.00 6 -M43 sp2_sp3_2 NI N21 C06 H06 120.000 10.00 6 -M43 sp2_sp3_3 NI N21 C06 C05 -120.000 10.00 6 -M43 sp2_sp3_4 C20 N21 C06 C07 180.000 10.00 6 -M43 sp2_sp3_5 C20 N21 C06 H06 -60.000 10.00 6 -M43 sp2_sp3_6 C20 N21 C06 C05 60.000 10.00 6 -M43 sp2_sp2_1 C19 C20 N21 NI 0.000 5.00 2 -M43 sp2_sp2_2 C19 C20 N21 C06 180.000 5.00 2 -M43 sp2_sp2_3 C22 C20 N21 NI 180.000 5.00 2 -M43 sp2_sp2_4 C22 C20 N21 C06 0.000 5.00 2 -M43 sp2_sp3_7 C19 C20 C22 C23 0.000 10.00 6 -M43 sp2_sp3_8 C19 C20 C22 H22 120.000 10.00 6 -M43 sp2_sp3_9 C19 C20 C22 C05 -120.000 10.00 6 -M43 sp2_sp3_10 N21 C20 C22 C23 180.000 10.00 6 -M43 sp2_sp3_11 N21 C20 C22 H22 -60.000 10.00 6 -M43 sp2_sp3_12 N21 C20 C22 C05 60.000 10.00 6 -M43 other_tor_1 N13 NI N09 C10 0.000 10.00 1 -M43 other_tor_2 N13 NI N09 C08 180.000 10.00 1 -M43 sp2_sp2_5 C07 C08 N09 NI 0.000 5.00 2 -M43 sp2_sp2_6 C07 C08 N09 C10 180.000 5.00 2 -M43 sp2_sp2_7 C58 C08 N09 NI 180.000 5.00 2 -M43 sp2_sp2_8 C58 C08 N09 C10 0.000 5.00 2 -M43 sp2_sp3_13 N09 C08 C07 C06 0.000 10.00 6 -M43 sp2_sp3_14 N09 C08 C07 H07 120.000 10.00 6 -M43 sp2_sp3_15 N09 C08 C07 H07A -120.000 10.00 6 -M43 sp2_sp3_16 C58 C08 C07 C06 180.000 10.00 6 -M43 sp2_sp3_17 C58 C08 C07 H07 -60.000 10.00 6 -M43 sp2_sp3_18 C58 C08 C07 H07A 60.000 10.00 6 -M43 sp3_sp3_10 N21 C06 C07 C08 -60.000 10.00 3 -M43 sp3_sp3_11 N21 C06 C07 H07 60.000 10.00 3 -M43 sp3_sp3_12 N21 C06 C07 H07A 180.000 10.00 3 -M43 sp3_sp3_13 C05 C06 C07 C08 180.000 10.00 3 -M43 sp3_sp3_14 C05 C06 C07 H07 -60.000 10.00 3 -M43 sp3_sp3_15 C05 C06 C07 H07A 60.000 10.00 3 -M43 sp3_sp3_16 H06 C06 C07 C08 60.000 10.00 3 -M43 sp3_sp3_17 H06 C06 C07 H07 180.000 10.00 3 -M43 sp3_sp3_18 H06 C06 C07 H07A -60.000 10.00 3 -M43 sp2_sp3_19 NI N21 C06 C07 0.000 10.00 6 -M43 sp2_sp3_20 NI N21 C06 H06 120.000 10.00 6 -M43 sp2_sp3_21 NI N21 C06 C05 -120.000 10.00 6 -M43 sp2_sp3_22 C20 N21 C06 C07 180.000 10.00 6 -M43 sp2_sp3_23 C20 N21 C06 H06 -60.000 10.00 6 -M43 sp2_sp3_24 C20 N21 C06 C05 60.000 10.00 6 -M43 sp2_sp2_9 C07 C08 N09 NI 0.000 5.00 2 -M43 sp2_sp2_10 C07 C08 N09 C10 180.000 5.00 2 -M43 sp2_sp2_11 C58 C08 N09 NI 180.000 5.00 2 -M43 sp2_sp2_12 C58 C08 N09 C10 0.000 5.00 2 -M43 sp2_sp3_25 NI N09 C10 C11 0.000 10.00 6 -M43 sp2_sp3_26 NI N09 C10 H10 120.000 10.00 6 -M43 sp2_sp3_27 NI N09 C10 C52 -120.000 10.00 6 -M43 sp2_sp3_28 C08 N09 C10 C11 180.000 10.00 6 -M43 sp2_sp3_29 C08 N09 C10 H10 -60.000 10.00 6 -M43 sp2_sp3_30 C08 N09 C10 C52 60.000 10.00 6 -M43 sp3_sp3_19 N09 C10 C52 C58 60.000 10.00 3 -M43 sp3_sp3_20 N09 C10 C52 C53 180.000 10.00 3 -M43 sp3_sp3_21 N09 C10 C52 H52 -60.000 10.00 3 -M43 sp3_sp3_22 C11 C10 C52 C58 -60.000 10.00 3 -M43 sp3_sp3_23 C11 C10 C52 C53 60.000 10.00 3 -M43 sp3_sp3_24 C11 C10 C52 H52 180.000 10.00 3 -M43 sp3_sp3_25 H10 C10 C52 C58 180.000 10.00 3 -M43 sp3_sp3_26 H10 C10 C52 C53 -60.000 10.00 3 -M43 sp3_sp3_27 H10 C10 C52 H52 60.000 10.00 3 -M43 sp3_sp3_28 C10 C52 C58 C08 -60.000 10.00 3 -M43 sp3_sp3_29 C10 C52 C58 C59 60.000 10.00 3 -M43 sp3_sp3_30 C10 C52 C58 C60 180.000 10.00 3 -M43 sp3_sp3_31 C53 C52 C58 C08 180.000 10.00 3 -M43 sp3_sp3_32 C53 C52 C58 C59 -60.000 10.00 3 -M43 sp3_sp3_33 C53 C52 C58 C60 60.000 10.00 3 -M43 sp3_sp3_34 H52 C52 C58 C08 60.000 10.00 3 -M43 sp3_sp3_35 H52 C52 C58 C59 180.000 10.00 3 -M43 sp3_sp3_36 H52 C52 C58 C60 -60.000 10.00 3 -M43 other_tor_3 N13 NI N09 C10 0.000 10.00 1 -M43 other_tor_4 N13 NI N09 C08 180.000 10.00 1 -M43 sp2_sp3_31 NI N09 C10 C11 0.000 10.00 6 -M43 sp2_sp3_32 NI N09 C10 H10 120.000 10.00 6 -M43 sp2_sp3_33 NI N09 C10 C52 -120.000 10.00 6 -M43 sp2_sp3_34 C08 N09 C10 C11 180.000 10.00 6 -M43 sp2_sp3_35 C08 N09 C10 H10 -60.000 10.00 6 -M43 sp2_sp3_36 C08 N09 C10 C52 60.000 10.00 6 -M43 sp3_sp3_37 N09 C10 C11 C12 60.000 10.00 3 -M43 sp3_sp3_38 N09 C10 C11 H11 180.000 10.00 3 -M43 sp3_sp3_39 N09 C10 C11 H11A -60.000 10.00 3 -M43 sp3_sp3_40 C52 C10 C11 C12 -60.000 10.00 3 -M43 sp3_sp3_41 C52 C10 C11 H11 60.000 10.00 3 -M43 sp3_sp3_42 C52 C10 C11 H11A 180.000 10.00 3 -M43 sp3_sp3_43 H10 C10 C11 C12 180.000 10.00 3 -M43 sp3_sp3_44 H10 C10 C11 H11 -60.000 10.00 3 -M43 sp3_sp3_45 H10 C10 C11 H11A 60.000 10.00 3 -M43 sp3_sp3_46 C10 C11 C12 N13 -60.000 10.00 3 -M43 sp3_sp3_47 C10 C11 C12 C46 60.000 10.00 3 -M43 sp3_sp3_48 C10 C11 C12 N51 180.000 10.00 3 -M43 sp3_sp3_49 H11 C11 C12 N13 180.000 10.00 3 -M43 sp3_sp3_50 H11 C11 C12 C46 -60.000 10.00 3 -M43 sp3_sp3_51 H11 C11 C12 N51 60.000 10.00 3 -M43 sp3_sp3_52 H11A C11 C12 N13 60.000 10.00 3 -M43 sp3_sp3_53 H11A C11 C12 C46 180.000 10.00 3 -M43 sp3_sp3_54 H11A C11 C12 N51 -60.000 10.00 3 -M43 sp2_sp3_37 NI N13 C12 C11 0.000 10.00 6 -M43 sp2_sp3_38 NI N13 C12 C46 120.000 10.00 6 -M43 sp2_sp3_39 NI N13 C12 N51 -120.000 10.00 6 -M43 sp2_sp3_40 C14 N13 C12 C11 180.000 10.00 6 -M43 sp2_sp3_41 C14 N13 C12 C46 -60.000 10.00 6 -M43 sp2_sp3_42 C14 N13 C12 N51 60.000 10.00 6 -M43 sp2_sp3_43 NI N13 C12 C11 0.000 10.00 6 -M43 sp2_sp3_44 NI N13 C12 C46 120.000 10.00 6 -M43 sp2_sp3_45 NI N13 C12 N51 -120.000 10.00 6 -M43 sp2_sp3_46 C14 N13 C12 C11 180.000 10.00 6 -M43 sp2_sp3_47 C14 N13 C12 C46 -60.000 10.00 6 -M43 sp2_sp3_48 C14 N13 C12 N51 60.000 10.00 6 -M43 sp2_sp2_13 C15 C14 N13 NI 0.000 5.00 2 -M43 sp2_sp2_14 C15 C14 N13 C12 180.000 5.00 2 -M43 sp2_sp2_15 C40 C14 N13 NI 180.000 5.00 2 -M43 sp2_sp2_16 C40 C14 N13 C12 0.000 5.00 2 -M43 sp2_sp3_49 N13 C14 C40 C46 0.000 10.00 6 -M43 sp2_sp3_50 N13 C14 C40 H40 120.000 10.00 6 -M43 sp2_sp3_51 N13 C14 C40 C41 -120.000 10.00 6 -M43 sp2_sp3_52 C15 C14 C40 C46 180.000 10.00 6 -M43 sp2_sp3_53 C15 C14 C40 H40 -60.000 10.00 6 -M43 sp2_sp3_54 C15 C14 C40 C41 60.000 10.00 6 -M43 sp3_sp3_55 C14 C40 C46 C12 -60.000 10.00 3 -M43 sp3_sp3_56 C14 C40 C46 C47 60.000 10.00 3 -M43 sp3_sp3_57 C14 C40 C46 C48 180.000 10.00 3 -M43 sp3_sp3_58 C41 C40 C46 C12 180.000 10.00 3 -M43 sp3_sp3_59 C41 C40 C46 C47 -60.000 10.00 3 -M43 sp3_sp3_60 C41 C40 C46 C48 60.000 10.00 3 -M43 sp3_sp3_61 H40 C40 C46 C12 60.000 10.00 3 -M43 sp3_sp3_62 H40 C40 C46 C47 180.000 10.00 3 -M43 sp3_sp3_63 H40 C40 C46 C48 -60.000 10.00 3 -M43 sp3_sp3_64 N13 C12 C46 C40 60.000 10.00 3 -M43 sp3_sp3_65 N13 C12 C46 C47 180.000 10.00 3 -M43 sp3_sp3_66 N13 C12 C46 C48 -60.000 10.00 3 -M43 sp3_sp3_67 C11 C12 C46 C40 -60.000 10.00 3 -M43 sp3_sp3_68 C11 C12 C46 C47 60.000 10.00 3 -M43 sp3_sp3_69 C11 C12 C46 C48 180.000 10.00 3 -M43 sp3_sp3_70 N51 C12 C46 C40 180.000 10.00 3 -M43 sp3_sp3_71 N51 C12 C46 C47 -60.000 10.00 3 -M43 sp3_sp3_72 N51 C12 C46 C48 60.000 10.00 3 -M43 sp3_sp3_73 C12 C46 C48 C49 -60.000 10.00 3 -M43 sp3_sp3_74 C12 C46 C48 H48 60.000 10.00 3 -M43 sp3_sp3_75 C12 C46 C48 H48A 180.000 10.00 3 -M43 sp3_sp3_76 C40 C46 C48 C49 180.000 10.00 3 -M43 sp3_sp3_77 C40 C46 C48 H48 -60.000 10.00 3 -M43 sp3_sp3_78 C40 C46 C48 H48A 60.000 10.00 3 -M43 sp3_sp3_79 C47 C46 C48 C49 60.000 10.00 3 -M43 sp3_sp3_80 C47 C46 C48 H48 180.000 10.00 3 -M43 sp3_sp3_81 C47 C46 C48 H48A -60.000 10.00 3 -M43 sp2_sp3_55 N51 C49 C48 C46 0.000 10.00 6 -M43 sp2_sp3_56 N51 C49 C48 H48 120.000 10.00 6 -M43 sp2_sp3_57 N51 C49 C48 H48A -120.000 10.00 6 -M43 sp2_sp3_58 O50 C49 C48 C46 180.000 10.00 6 -M43 sp2_sp3_59 O50 C49 C48 H48 -60.000 10.00 6 -M43 sp2_sp3_60 O50 C49 C48 H48A 60.000 10.00 6 -M43 sp2_sp2_17 C48 C49 N51 C12 0.000 5.00 2 -M43 sp2_sp2_18 C48 C49 N51 HN51 180.000 5.00 2 -M43 sp2_sp2_19 O50 C49 N51 C12 180.000 5.00 2 -M43 sp2_sp2_20 O50 C49 N51 HN51 0.000 5.00 2 -M43 other_tor_5 N09 NI N13 C12 0.000 10.00 1 -M43 other_tor_6 N09 NI N13 C14 180.000 10.00 1 -M43 sp2_sp2_21 C15 C14 N13 NI 0.000 5.00 2 -M43 sp2_sp2_22 C15 C14 N13 C12 180.000 5.00 2 -M43 sp2_sp2_23 C40 C14 N13 NI 180.000 5.00 2 -M43 sp2_sp2_24 C40 C14 N13 C12 0.000 5.00 2 -M43 sp2_sp2_25 N13 C14 C15 C16 0.000 5.00 2 -M43 sp2_sp2_26 N13 C14 C15 H15 180.000 5.00 2 -M43 sp2_sp2_27 C40 C14 C15 C16 180.000 5.00 2 -M43 sp2_sp2_28 C40 C14 C15 H15 0.000 5.00 2 -M43 sp2_sp2_29 C14 C15 C16 N17 0.000 5.00 2 -M43 sp2_sp2_30 C14 C15 C16 C35 180.000 5.00 2 -M43 sp2_sp2_31 H15 C15 C16 N17 180.000 5.00 2 -M43 sp2_sp2_32 H15 C15 C16 C35 0.000 5.00 2 -M43 sp2_sp2_33 C15 C16 N17 NI 0.000 5.00 2 -M43 sp2_sp2_34 C15 C16 N17 C18 180.000 5.00 2 -M43 sp2_sp2_35 C35 C16 N17 NI 180.000 5.00 2 -M43 sp2_sp2_36 C35 C16 N17 C18 0.000 5.00 2 -M43 sp2_sp2_37 C15 C16 N17 NI 0.000 5.00 2 -M43 sp2_sp2_38 C15 C16 N17 C18 180.000 5.00 2 -M43 sp2_sp2_39 C35 C16 N17 NI 180.000 5.00 2 -M43 sp2_sp2_40 C35 C16 N17 C18 0.000 5.00 2 -M43 sp2_sp2_41 C19 C18 N17 NI 0.000 5.00 2 -M43 sp2_sp2_42 C19 C18 N17 C16 180.000 5.00 2 -M43 sp2_sp2_43 C29 C18 N17 NI 180.000 5.00 2 -M43 sp2_sp2_44 C29 C18 N17 C16 0.000 5.00 2 -M43 sp2_sp3_61 N17 C18 C29 C35 0.000 10.00 6 -M43 sp2_sp3_62 N17 C18 C29 H29 120.000 10.00 6 -M43 sp2_sp3_63 N17 C18 C29 C30 -120.000 10.00 6 -M43 sp2_sp3_64 C19 C18 C29 C35 180.000 10.00 6 -M43 sp2_sp3_65 C19 C18 C29 H29 -60.000 10.00 6 -M43 sp2_sp3_66 C19 C18 C29 C30 60.000 10.00 6 -M43 sp3_sp3_82 C18 C29 C35 C16 -60.000 10.00 3 -M43 sp3_sp3_83 C18 C29 C35 C36 60.000 10.00 3 -M43 sp3_sp3_84 C18 C29 C35 H35 180.000 10.00 3 -M43 sp3_sp3_85 C30 C29 C35 C16 180.000 10.00 3 -M43 sp3_sp3_86 C30 C29 C35 C36 -60.000 10.00 3 -M43 sp3_sp3_87 C30 C29 C35 H35 60.000 10.00 3 -M43 sp3_sp3_88 H29 C29 C35 C16 60.000 10.00 3 -M43 sp3_sp3_89 H29 C29 C35 C36 180.000 10.00 3 -M43 sp3_sp3_90 H29 C29 C35 H35 -60.000 10.00 3 -M43 other_tor_7 N09 NI N17 C16 90.000 10.00 1 -M43 other_tor_8 N09 NI N17 C18 -90.000 10.00 1 -M43 sp2_sp2_45 C19 C18 N17 NI 0.000 5.00 2 -M43 sp2_sp2_46 C19 C18 N17 C16 180.000 5.00 2 -M43 sp2_sp2_47 C29 C18 N17 NI 180.000 5.00 2 -M43 sp2_sp2_48 C29 C18 N17 C16 0.000 5.00 2 -M43 sp2_sp2_49 N17 C18 C19 C20 0.000 5.00 2 -M43 sp2_sp2_50 N17 C18 C19 C27 180.000 5.00 2 -M43 sp2_sp2_51 C29 C18 C19 C20 180.000 5.00 2 -M43 sp2_sp2_52 C29 C18 C19 C27 0.000 5.00 2 -M43 sp2_sp2_53 C18 C19 C20 N21 0.000 5.00 2 -M43 sp2_sp2_54 C18 C19 C20 C22 180.000 5.00 2 -M43 sp2_sp2_55 C27 C19 C20 N21 180.000 5.00 2 -M43 sp2_sp2_56 C27 C19 C20 C22 0.000 5.00 2 -M43 sp2_sp2_57 C19 C20 N21 NI 0.000 5.00 2 -M43 sp2_sp2_58 C19 C20 N21 C06 180.000 5.00 2 -M43 sp2_sp2_59 C22 C20 N21 NI 180.000 5.00 2 -M43 sp2_sp2_60 C22 C20 N21 C06 0.000 5.00 2 -M43 sp2_sp2_61 C18 C19 C20 N21 0.000 5.00 2 -M43 sp2_sp2_62 C18 C19 C20 C22 180.000 5.00 2 -M43 sp2_sp2_63 C27 C19 C20 N21 180.000 5.00 2 -M43 sp2_sp2_64 C27 C19 C20 C22 0.000 5.00 2 -M43 sp2_sp3_67 C19 C20 C22 C23 0.000 10.00 6 -M43 sp2_sp3_68 C19 C20 C22 H22 120.000 10.00 6 -M43 sp2_sp3_69 C19 C20 C22 C05 -120.000 10.00 6 -M43 sp2_sp3_70 N21 C20 C22 C23 180.000 10.00 6 -M43 sp2_sp3_71 N21 C20 C22 H22 -60.000 10.00 6 -M43 sp2_sp3_72 N21 C20 C22 C05 60.000 10.00 6 -M43 sp3_sp3_91 C20 C22 C23 C24 60.000 10.00 3 -M43 sp3_sp3_92 C20 C22 C23 H23 180.000 10.00 3 -M43 sp3_sp3_93 C20 C22 C23 H23A -60.000 10.00 3 -M43 sp3_sp3_94 C05 C22 C23 C24 -60.000 10.00 3 -M43 sp3_sp3_95 C05 C22 C23 H23 60.000 10.00 3 -M43 sp3_sp3_96 C05 C22 C23 H23A 180.000 10.00 3 -M43 sp3_sp3_97 H22 C22 C23 C24 180.000 10.00 3 -M43 sp3_sp3_98 H22 C22 C23 H23 -60.000 10.00 3 -M43 sp3_sp3_99 H22 C22 C23 H23A 60.000 10.00 3 -M43 sp3_sp3_100 C22 C23 C24 C27 -60.000 10.00 3 -M43 sp3_sp3_101 C22 C23 C24 S25 60.000 10.00 3 -M43 sp3_sp3_102 C22 C23 C24 H24 180.000 10.00 3 -M43 sp3_sp3_103 H23 C23 C24 C27 180.000 10.00 3 -M43 sp3_sp3_104 H23 C23 C24 S25 -60.000 10.00 3 -M43 sp3_sp3_105 H23 C23 C24 H24 60.000 10.00 3 -M43 sp3_sp3_106 H23A C23 C24 C27 60.000 10.00 3 -M43 sp3_sp3_107 H23A C23 C24 S25 180.000 10.00 3 -M43 sp3_sp3_108 H23A C23 C24 H24 -60.000 10.00 3 -M43 sp2_sp3_73 C19 C27 C24 C23 0.000 10.00 6 -M43 sp2_sp3_74 C19 C27 C24 H24 120.000 10.00 6 -M43 sp2_sp3_75 C19 C27 C24 S25 -120.000 10.00 6 -M43 sp2_sp3_76 O28 C27 C24 C23 180.000 10.00 6 -M43 sp2_sp3_77 O28 C27 C24 H24 -60.000 10.00 6 -M43 sp2_sp3_78 O28 C27 C24 S25 60.000 10.00 6 -M43 other_tor_9 N09 NI N21 C06 0.000 10.00 1 -M43 other_tor_10 N09 NI N21 C20 180.000 10.00 1 -M43 sp2_sp2_65 O03 C02 O01 H49 180.000 5.00 2 -M43 sp2_sp2_66 C04 C02 O01 H49 0.000 5.00 2 -M43 sp2_sp3_79 O01 C02 C04 H04 0.000 10.00 6 -M43 sp2_sp3_80 O01 C02 C04 C05 120.000 10.00 6 -M43 sp2_sp3_81 O01 C02 C04 H04A -120.000 10.00 6 -M43 sp2_sp3_82 O03 C02 C04 H04 180.000 10.00 6 -M43 sp2_sp3_83 O03 C02 C04 C05 -60.000 10.00 6 -M43 sp2_sp3_84 O03 C02 C04 H04A 60.000 10.00 6 -M43 sp3_sp3_109 C02 C04 C05 C06 180.000 10.00 3 -M43 sp3_sp3_110 C02 C04 C05 C22 -60.000 10.00 3 -M43 sp3_sp3_111 C02 C04 C05 H05 60.000 10.00 3 -M43 sp3_sp3_112 H04 C04 C05 C06 60.000 10.00 3 -M43 sp3_sp3_113 H04 C04 C05 C22 180.000 10.00 3 -M43 sp3_sp3_114 H04 C04 C05 H05 -60.000 10.00 3 -M43 sp3_sp3_115 H04A C04 C05 C06 -60.000 10.00 3 -M43 sp3_sp3_116 H04A C04 C05 C22 60.000 10.00 3 -M43 sp3_sp3_117 H04A C04 C05 H05 180.000 10.00 3 -M43 sp3_sp3_118 C06 C05 C22 C20 180.000 10.00 3 -M43 sp3_sp3_119 C06 C05 C22 C23 -60.000 10.00 3 -M43 sp3_sp3_120 C06 C05 C22 H22 60.000 10.00 3 -M43 sp3_sp3_121 C04 C05 C22 C20 60.000 10.00 3 -M43 sp3_sp3_122 C04 C05 C22 C23 180.000 10.00 3 -M43 sp3_sp3_123 C04 C05 C22 H22 -60.000 10.00 3 -M43 sp3_sp3_124 H05 C05 C22 C20 -60.000 10.00 3 -M43 sp3_sp3_125 H05 C05 C22 C23 60.000 10.00 3 -M43 sp3_sp3_126 H05 C05 C22 H22 180.000 10.00 3 -M43 sp2_sp3_85 N09 C08 C58 C52 0.000 10.00 6 -M43 sp2_sp3_86 N09 C08 C58 C59 120.000 10.00 6 -M43 sp2_sp3_87 N09 C08 C58 C60 -120.000 10.00 6 -M43 sp2_sp3_88 C07 C08 C58 C52 180.000 10.00 6 -M43 sp2_sp3_89 C07 C08 C58 C59 -60.000 10.00 6 -M43 sp2_sp3_90 C07 C08 C58 C60 60.000 10.00 6 -M43 sp2_sp3_91 C49 N51 C12 C46 0.000 10.00 6 -M43 sp2_sp3_92 C49 N51 C12 C11 120.000 10.00 6 -M43 sp2_sp3_93 C49 N51 C12 N13 -120.000 10.00 6 -M43 sp2_sp3_94 HN51 N51 C12 C46 180.000 10.00 6 -M43 sp2_sp3_95 HN51 N51 C12 C11 -60.000 10.00 6 -M43 sp2_sp3_96 HN51 N51 C12 N13 60.000 10.00 6 -M43 sp2_sp3_97 N17 C16 C35 C29 0.000 10.00 6 -M43 sp2_sp3_98 N17 C16 C35 H35 120.000 10.00 6 -M43 sp2_sp3_99 N17 C16 C35 C36 -120.000 10.00 6 -M43 sp2_sp3_100 C15 C16 C35 C29 180.000 10.00 6 -M43 sp2_sp3_101 C15 C16 C35 H35 -60.000 10.00 6 -M43 sp2_sp3_102 C15 C16 C35 C36 60.000 10.00 6 -M43 sp2_sp2_67 C20 C19 C27 C24 0.000 5.00 2 -M43 sp2_sp2_68 C20 C19 C27 O28 180.000 5.00 2 -M43 sp2_sp2_69 C18 C19 C27 C24 180.000 5.00 2 -M43 sp2_sp2_70 C18 C19 C27 O28 0.000 5.00 2 -M43 sp3_sp3_127 C24 S25 C26 H26 180.000 10.00 3 -M43 sp3_sp3_128 C24 S25 C26 H26A -60.000 10.00 3 -M43 sp3_sp3_129 C24 S25 C26 H26B 60.000 10.00 3 -M43 sp3_sp3_130 C18 C29 C30 C31 180.000 10.00 3 -M43 sp3_sp3_131 C18 C29 C30 H30 -60.000 10.00 3 -M43 sp3_sp3_132 C18 C29 C30 H30A 60.000 10.00 3 -M43 sp3_sp3_133 C35 C29 C30 C31 60.000 10.00 3 -M43 sp3_sp3_134 C35 C29 C30 H30 180.000 10.00 3 -M43 sp3_sp3_135 C35 C29 C30 H30A -60.000 10.00 3 -M43 sp3_sp3_136 H29 C29 C30 C31 -60.000 10.00 3 -M43 sp3_sp3_137 H29 C29 C30 H30 60.000 10.00 3 -M43 sp3_sp3_138 H29 C29 C30 H30A 180.000 10.00 3 -M43 sp3_sp3_139 C29 C30 C31 C32 180.000 10.00 3 -M43 sp3_sp3_140 C29 C30 C31 H31 -60.000 10.00 3 -M43 sp3_sp3_141 C29 C30 C31 H31A 60.000 10.00 3 -M43 sp3_sp3_142 H30 C30 C31 C32 60.000 10.00 3 -M43 sp3_sp3_143 H30 C30 C31 H31 180.000 10.00 3 -M43 sp3_sp3_144 H30 C30 C31 H31A -60.000 10.00 3 -M43 sp3_sp3_145 H30A C30 C31 C32 -60.000 10.00 3 -M43 sp3_sp3_146 H30A C30 C31 H31 60.000 10.00 3 -M43 sp3_sp3_147 H30A C30 C31 H31A 180.000 10.00 3 -M43 sp2_sp3_103 O33 C32 C31 H31 0.000 10.00 6 -M43 sp2_sp3_104 O33 C32 C31 C30 120.000 10.00 6 -M43 sp2_sp3_105 O33 C32 C31 H31A -120.000 10.00 6 -M43 sp2_sp3_106 O34 C32 C31 H31 180.000 10.00 6 -M43 sp2_sp3_107 O34 C32 C31 C30 -60.000 10.00 6 -M43 sp2_sp3_108 O34 C32 C31 H31A 60.000 10.00 6 -M43 sp2_sp2_71 C31 C32 O33 H50 180.000 5.00 2 -M43 sp2_sp2_72 O34 C32 O33 H50 0.000 5.00 2 -M43 sp3_sp3_148 C16 C35 C36 C37 180.000 10.00 3 -M43 sp3_sp3_149 C16 C35 C36 H36 -60.000 10.00 3 -M43 sp3_sp3_150 C16 C35 C36 H36A 60.000 10.00 3 -M43 sp3_sp3_151 C29 C35 C36 C37 60.000 10.00 3 -M43 sp3_sp3_152 C29 C35 C36 H36 180.000 10.00 3 -M43 sp3_sp3_153 C29 C35 C36 H36A -60.000 10.00 3 -M43 sp3_sp3_154 H35 C35 C36 C37 -60.000 10.00 3 -M43 sp3_sp3_155 H35 C35 C36 H36 60.000 10.00 3 -M43 sp3_sp3_156 H35 C35 C36 H36A 180.000 10.00 3 -M43 sp2_sp3_109 O38 C37 C36 H36 0.000 10.00 6 -M43 sp2_sp3_110 O38 C37 C36 C35 120.000 10.00 6 -M43 sp2_sp3_111 O38 C37 C36 H36A -120.000 10.00 6 -M43 sp2_sp3_112 O39 C37 C36 H36 180.000 10.00 6 -M43 sp2_sp3_113 O39 C37 C36 C35 -60.000 10.00 6 -M43 sp2_sp3_114 O39 C37 C36 H36A 60.000 10.00 6 -M43 sp2_sp2_73 C36 C37 O39 H51 180.000 5.00 2 -M43 sp2_sp2_74 O38 C37 O39 H51 0.000 5.00 2 -M43 sp3_sp3_157 C14 C40 C41 C42 180.000 10.00 3 -M43 sp3_sp3_158 C14 C40 C41 H41 -60.000 10.00 3 -M43 sp3_sp3_159 C14 C40 C41 H41A 60.000 10.00 3 -M43 sp3_sp3_160 C46 C40 C41 C42 60.000 10.00 3 -M43 sp3_sp3_161 C46 C40 C41 H41 180.000 10.00 3 -M43 sp3_sp3_162 C46 C40 C41 H41A -60.000 10.00 3 -M43 sp3_sp3_163 H40 C40 C41 C42 -60.000 10.00 3 -M43 sp3_sp3_164 H40 C40 C41 H41 60.000 10.00 3 -M43 sp3_sp3_165 H40 C40 C41 H41A 180.000 10.00 3 -M43 sp3_sp3_166 C40 C41 C42 C43 180.000 10.00 3 -M43 sp3_sp3_167 C40 C41 C42 H42 -60.000 10.00 3 -M43 sp3_sp3_168 C40 C41 C42 H42A 60.000 10.00 3 -M43 sp3_sp3_169 H41 C41 C42 C43 60.000 10.00 3 -M43 sp3_sp3_170 H41 C41 C42 H42 180.000 10.00 3 -M43 sp3_sp3_171 H41 C41 C42 H42A -60.000 10.00 3 -M43 sp3_sp3_172 H41A C41 C42 C43 -60.000 10.00 3 -M43 sp3_sp3_173 H41A C41 C42 H42 60.000 10.00 3 -M43 sp3_sp3_174 H41A C41 C42 H42A 180.000 10.00 3 -M43 sp2_sp3_115 O44 C43 C42 H42 0.000 10.00 6 -M43 sp2_sp3_116 O44 C43 C42 C41 120.000 10.00 6 -M43 sp2_sp3_117 O44 C43 C42 H42A -120.000 10.00 6 -M43 sp2_sp3_118 O45 C43 C42 H42 180.000 10.00 6 -M43 sp2_sp3_119 O45 C43 C42 C41 -60.000 10.00 6 -M43 sp2_sp3_120 O45 C43 C42 H42A 60.000 10.00 6 -M43 sp2_sp2_75 C42 C43 O45 H521 180.000 5.00 2 -M43 sp2_sp2_76 O44 C43 O45 H521 0.000 5.00 2 -M43 sp3_sp3_175 C12 C46 C47 H47 180.000 10.00 3 -M43 sp3_sp3_176 C12 C46 C47 H47A -60.000 10.00 3 -M43 sp3_sp3_177 C12 C46 C47 H47B 60.000 10.00 3 -M43 sp3_sp3_178 C40 C46 C47 H47 60.000 10.00 3 -M43 sp3_sp3_179 C40 C46 C47 H47A 180.000 10.00 3 -M43 sp3_sp3_180 C40 C46 C47 H47B -60.000 10.00 3 -M43 sp3_sp3_181 C48 C46 C47 H47 -60.000 10.00 3 -M43 sp3_sp3_182 C48 C46 C47 H47A 60.000 10.00 3 -M43 sp3_sp3_183 C48 C46 C47 H47B 180.000 10.00 3 -M43 sp3_sp3_184 C10 C52 C53 C54 180.000 10.00 3 -M43 sp3_sp3_185 C10 C52 C53 H53 -60.000 10.00 3 -M43 sp3_sp3_186 C10 C52 C53 H53A 60.000 10.00 3 -M43 sp3_sp3_187 C58 C52 C53 C54 60.000 10.00 3 -M43 sp3_sp3_188 C58 C52 C53 H53 180.000 10.00 3 -M43 sp3_sp3_189 C58 C52 C53 H53A -60.000 10.00 3 -M43 sp3_sp3_190 H52 C52 C53 C54 -60.000 10.00 3 -M43 sp3_sp3_191 H52 C52 C53 H53 60.000 10.00 3 -M43 sp3_sp3_192 H52 C52 C53 H53A 180.000 10.00 3 -M43 sp3_sp3_193 C52 C53 C54 C55 180.000 10.00 3 -M43 sp3_sp3_194 C52 C53 C54 H54 -60.000 10.00 3 -M43 sp3_sp3_195 C52 C53 C54 H54A 60.000 10.00 3 -M43 sp3_sp3_196 H53 C53 C54 C55 60.000 10.00 3 -M43 sp3_sp3_197 H53 C53 C54 H54 180.000 10.00 3 -M43 sp3_sp3_198 H53 C53 C54 H54A -60.000 10.00 3 -M43 sp3_sp3_199 H53A C53 C54 C55 -60.000 10.00 3 -M43 sp3_sp3_200 H53A C53 C54 H54 60.000 10.00 3 -M43 sp3_sp3_201 H53A C53 C54 H54A 180.000 10.00 3 -M43 sp2_sp3_121 O56 C55 C54 H54 0.000 10.00 6 -M43 sp2_sp3_122 O56 C55 C54 C53 120.000 10.00 6 -M43 sp2_sp3_123 O56 C55 C54 H54A -120.000 10.00 6 -M43 sp2_sp3_124 O57 C55 C54 H54 180.000 10.00 6 -M43 sp2_sp3_125 O57 C55 C54 C53 -60.000 10.00 6 -M43 sp2_sp3_126 O57 C55 C54 H54A 60.000 10.00 6 -M43 sp2_sp2_77 C54 C55 O57 H531 180.000 5.00 2 -M43 sp2_sp2_78 O56 C55 O57 H531 0.000 5.00 2 -M43 sp3_sp3_202 C08 C58 C59 H59 180.000 10.00 3 -M43 sp3_sp3_203 C08 C58 C59 H59A -60.000 10.00 3 -M43 sp3_sp3_204 C08 C58 C59 H59B 60.000 10.00 3 -M43 sp3_sp3_205 C52 C58 C59 H59 60.000 10.00 3 -M43 sp3_sp3_206 C52 C58 C59 H59A 180.000 10.00 3 -M43 sp3_sp3_207 C52 C58 C59 H59B -60.000 10.00 3 -M43 sp3_sp3_208 C60 C58 C59 H59 -60.000 10.00 3 -M43 sp3_sp3_209 C60 C58 C59 H59A 60.000 10.00 3 -M43 sp3_sp3_210 C60 C58 C59 H59B 180.000 10.00 3 -M43 sp3_sp3_211 C08 C58 C60 C61 180.000 10.00 3 -M43 sp3_sp3_212 C08 C58 C60 H60 -60.000 10.00 3 -M43 sp3_sp3_213 C08 C58 C60 H60A 60.000 10.00 3 -M43 sp3_sp3_214 C52 C58 C60 C61 60.000 10.00 3 -M43 sp3_sp3_215 C52 C58 C60 H60 180.000 10.00 3 -M43 sp3_sp3_216 C52 C58 C60 H60A -60.000 10.00 3 -M43 sp3_sp3_217 C59 C58 C60 C61 -60.000 10.00 3 -M43 sp3_sp3_218 C59 C58 C60 H60 60.000 10.00 3 -M43 sp3_sp3_219 C59 C58 C60 H60A 180.000 10.00 3 -M43 sp2_sp3_127 N62 C61 C60 H60 0.000 10.00 6 -M43 sp2_sp3_128 N62 C61 C60 C58 120.000 10.00 6 -M43 sp2_sp3_129 N62 C61 C60 H60A -120.000 10.00 6 -M43 sp2_sp3_130 O63 C61 C60 H60 180.000 10.00 6 -M43 sp2_sp3_131 O63 C61 C60 C58 -60.000 10.00 6 -M43 sp2_sp3_132 O63 C61 C60 H60A 60.000 10.00 6 -M43 sp2_sp2_79 C60 C61 N62 HN62 180.000 5.00 2 -M43 sp2_sp2_80 C60 C61 N62 HN6A 0.000 5.00 2 -M43 sp2_sp2_81 O63 C61 N62 HN62 0.000 5.00 2 -M43 sp2_sp2_82 O63 C61 N62 HN6A 180.000 5.00 2 +M43 sp3_sp3_118 C10 C11 C12 N13 180.000 10.0 3 +M43 sp2_sp3_14 C14 N13 C12 C11 120.000 20.0 6 +M43 sp3_sp3_41 C11 C12 C46 C47 60.000 10.0 3 +M43 sp2_sp3_59 C49 N51 C12 C11 120.000 20.0 6 +M43 sp2_sp2_5 C40 C14 N13 C12 0.000 5.0 1 +M43 sp2_sp2_19 C40 C14 C15 C16 180.000 5.0 2 +M43 sp2_sp2_22 N13 C14 C15 H15 180.000 5.0 2 +M43 sp2_sp3_20 C15 C14 C40 C41 -60.000 20.0 6 +M43 sp2_sp2_23 C14 C15 C16 C35 180.000 5.0 2 +M43 sp2_sp2_26 H15 C15 C16 N17 180.000 5.0 2 +M43 sp2_sp2_11 C35 C16 N17 C18 0.000 5.0 1 +M43 sp2_sp3_68 C15 C16 C35 C36 -60.000 20.0 6 +M43 sp2_sp2_13 C29 C18 N17 C16 0.000 5.0 1 +M43 sp2_sp2_27 C29 C18 C19 C20 180.000 5.0 2 +M43 sp2_sp2_30 N17 C18 C19 C27 180.000 5.0 2 +M43 sp2_sp3_29 N17 C18 C29 C30 120.000 20.0 6 +M43 sp2_sp2_15 C27 C19 C20 C22 0.000 5.0 1 +M43 sp2_sp2_18 C18 C19 C20 N21 0.000 5.0 1 +M43 sp2_sp2_31 C20 C19 C27 C24 0.000 5.0 1 +M43 sp2_sp2_34 C18 C19 C27 O28 0.000 5.0 1 +M43 sp2_sp2_1 C22 C20 N21 C06 0.000 5.0 1 +M43 sp2_sp3_5 C19 C20 C22 C05 120.000 20.0 6 +M43 sp2_sp3_41 O01 C02 C04 C05 120.000 20.0 6 +M43 sp3_sp3_67 C05 C22 C23 C24 -60.000 10.0 3 +M43 sp3_sp3_74 C22 C23 C24 S25 60.000 10.0 3 +M43 sp3_sp3_127 C23 C24 S25 C26 180.000 10.0 3 +M43 sp2_sp3_38 O28 C27 C24 S25 -60.000 20.0 6 +M43 sp3_sp3_130 H26 C26 S25 C24 180.000 10.0 3 +M43 sp3_sp3_133 C18 C29 C30 C31 180.000 10.0 3 +M43 sp3_sp3_59 C30 C29 C35 C36 -60.000 10.0 3 +M43 sp3_sp3_142 C29 C30 C31 C32 180.000 10.0 3 +M43 sp2_sp3_71 O33 C32 C31 C30 120.000 20.0 6 +M43 sp3_sp3_151 C16 C35 C36 C37 180.000 10.0 3 +M43 sp2_sp3_77 O38 C37 C36 C35 120.000 20.0 6 +M43 sp3_sp3_160 C14 C40 C41 C42 180.000 10.0 3 +M43 sp3_sp3_32 C41 C40 C46 C47 -60.000 10.0 3 +M43 sp3_sp3_82 C02 C04 C05 C06 180.000 10.0 3 +M43 sp3_sp3_169 C40 C41 C42 C43 180.000 10.0 3 +M43 sp2_sp3_83 O44 C43 C42 C41 120.000 20.0 6 +M43 sp3_sp3_178 C12 C46 C47 H47 180.000 10.0 3 +M43 sp3_sp3_52 C47 C46 C48 C49 60.000 10.0 3 +M43 sp2_sp3_25 O50 C49 C48 C46 180.000 20.0 6 +M43 sp2_sp2_7 C48 C49 N51 C12 0.000 5.0 1 +M43 sp2_sp2_10 O50 C49 N51 HN51 0.000 5.0 1 +M43 sp3_sp3_94 C04 C05 C22 C20 60.000 10.0 3 +M43 sp3_sp3_5 C04 C05 C06 C07 60.000 10.0 3 +M43 sp3_sp3_187 C10 C52 C53 C54 180.000 10.0 3 +M43 sp3_sp3_23 C53 C52 C58 C59 -60.000 10.0 3 +M43 sp3_sp3_196 C52 C53 C54 C55 180.000 10.0 3 +M43 sp2_sp3_89 O56 C55 C54 C53 120.000 20.0 6 +M43 sp3_sp3_211 C60 C58 C59 H59 -60.000 10.0 3 +M43 sp3_sp3_220 C59 C58 C60 C61 -60.000 10.0 3 +M43 sp2_sp3_95 N62 C61 C60 C58 120.000 20.0 6 +M43 sp2_sp3_2 C20 N21 C06 C07 120.000 20.0 6 +M43 sp3_sp3_100 C05 C06 C07 C08 180.000 10.0 3 +M43 sp2_sp2_35 C60 C61 N62 HN62 180.000 5.0 2 +M43 sp2_sp2_38 O63 C61 N62 HN6A 180.000 5.0 2 +M43 sp2_sp3_47 N09 C08 C07 C06 -90.000 20.0 6 +M43 sp2_sp3_56 C07 C08 C58 C59 -60.000 20.0 6 +M43 sp2_sp2_3 C58 C08 N09 C10 0.000 5.0 1 +M43 sp2_sp3_11 C08 N09 C10 C11 120.000 20.0 6 +M43 sp3_sp3_109 N09 C10 C11 C12 180.000 10.0 3 +M43 sp3_sp3_14 C11 C10 C52 C53 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +M43 chir_1 C05 C06 C22 C04 positive +M43 chir_2 C06 N21 C05 C07 negative +M43 chir_3 C10 N09 C52 C11 positive +M43 chir_4 C12 N13 N51 C46 negative +M43 chir_5 C22 C20 C05 C23 positive +M43 chir_6 C24 S25 C27 C23 positive +M43 chir_7 C29 C18 C35 C30 positive +M43 chir_8 C35 C16 C29 C36 positive +M43 chir_9 C40 C14 C46 C41 positive +M43 chir_10 C46 C12 C40 C48 positive +M43 chir_11 C52 C10 C58 C53 positive +M43 chir_12 C58 C08 C52 C60 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -M43 plan-1 C02 0.020 -M43 plan-1 C04 0.020 -M43 plan-1 O01 0.020 -M43 plan-1 O03 0.020 -M43 plan-2 C07 0.020 -M43 plan-2 C08 0.020 -M43 plan-2 C58 0.020 -M43 plan-2 N09 0.020 -M43 plan-3 C14 0.020 -M43 plan-3 C15 0.020 -M43 plan-3 C40 0.020 -M43 plan-3 N13 0.020 -M43 plan-4 C14 0.020 -M43 plan-4 C15 0.020 -M43 plan-4 C16 0.020 -M43 plan-4 H15 0.020 -M43 plan-5 C15 0.020 -M43 plan-5 C16 0.020 -M43 plan-5 C35 0.020 -M43 plan-5 N17 0.020 -M43 plan-6 C18 0.020 -M43 plan-6 C19 0.020 -M43 plan-6 C29 0.020 -M43 plan-6 N17 0.020 -M43 plan-7 C18 0.020 -M43 plan-7 C19 0.020 -M43 plan-7 C20 0.020 -M43 plan-7 C27 0.020 -M43 plan-8 C19 0.020 -M43 plan-8 C20 0.020 -M43 plan-8 C22 0.020 -M43 plan-8 N21 0.020 -M43 plan-9 C19 0.020 -M43 plan-9 C24 0.020 -M43 plan-9 C27 0.020 -M43 plan-9 O28 0.020 -M43 plan-10 C31 0.020 -M43 plan-10 C32 0.020 -M43 plan-10 O33 0.020 -M43 plan-10 O34 0.020 -M43 plan-11 C36 0.020 -M43 plan-11 C37 0.020 -M43 plan-11 O38 0.020 -M43 plan-11 O39 0.020 -M43 plan-12 C42 0.020 -M43 plan-12 C43 0.020 -M43 plan-12 O44 0.020 -M43 plan-12 O45 0.020 -M43 plan-13 C48 0.020 -M43 plan-13 C49 0.020 -M43 plan-13 N51 0.020 -M43 plan-13 O50 0.020 -M43 plan-14 C12 0.020 -M43 plan-14 C49 0.020 +M43 plan-1 C02 0.020 +M43 plan-1 C04 0.020 +M43 plan-1 O01 0.020 +M43 plan-1 O03 0.020 +M43 plan-2 C07 0.020 +M43 plan-2 C08 0.020 +M43 plan-2 C58 0.020 +M43 plan-2 N09 0.020 +M43 plan-3 C14 0.020 +M43 plan-3 C15 0.020 +M43 plan-3 C40 0.020 +M43 plan-3 N13 0.020 +M43 plan-4 C14 0.020 +M43 plan-4 C15 0.020 +M43 plan-4 C16 0.020 +M43 plan-4 H15 0.020 +M43 plan-5 C15 0.020 +M43 plan-5 C16 0.020 +M43 plan-5 C35 0.020 +M43 plan-5 N17 0.020 +M43 plan-6 C18 0.020 +M43 plan-6 C19 0.020 +M43 plan-6 C29 0.020 +M43 plan-6 N17 0.020 +M43 plan-7 C18 0.020 +M43 plan-7 C19 0.020 +M43 plan-7 C20 0.020 +M43 plan-7 C27 0.020 +M43 plan-8 C19 0.020 +M43 plan-8 C20 0.020 +M43 plan-8 C22 0.020 +M43 plan-8 N21 0.020 +M43 plan-9 C19 0.020 +M43 plan-9 C24 0.020 +M43 plan-9 C27 0.020 +M43 plan-9 O28 0.020 +M43 plan-10 C31 0.020 +M43 plan-10 C32 0.020 +M43 plan-10 O33 0.020 +M43 plan-10 O34 0.020 +M43 plan-11 C36 0.020 +M43 plan-11 C37 0.020 +M43 plan-11 O38 0.020 +M43 plan-11 O39 0.020 +M43 plan-12 C42 0.020 +M43 plan-12 C43 0.020 +M43 plan-12 O44 0.020 +M43 plan-12 O45 0.020 +M43 plan-13 C48 0.020 +M43 plan-13 C49 0.020 +M43 plan-13 N51 0.020 +M43 plan-13 O50 0.020 +M43 plan-14 C12 0.020 +M43 plan-14 C49 0.020 M43 plan-14 HN51 0.020 -M43 plan-14 N51 0.020 -M43 plan-15 C54 0.020 -M43 plan-15 C55 0.020 -M43 plan-15 O56 0.020 -M43 plan-15 O57 0.020 -M43 plan-16 C60 0.020 -M43 plan-16 C61 0.020 -M43 plan-16 N62 0.020 -M43 plan-16 O63 0.020 -M43 plan-17 C61 0.020 +M43 plan-14 N51 0.020 +M43 plan-15 C54 0.020 +M43 plan-15 C55 0.020 +M43 plan-15 O56 0.020 +M43 plan-15 O57 0.020 +M43 plan-16 C60 0.020 +M43 plan-16 C61 0.020 +M43 plan-16 N62 0.020 +M43 plan-16 O63 0.020 +M43 plan-17 C61 0.020 M43 plan-17 HN62 0.020 M43 plan-17 HN6A 0.020 -M43 plan-17 N62 0.020 +M43 plan-17 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +M43 ring-1 C12 NO +M43 ring-1 N13 NO +M43 ring-1 C14 NO +M43 ring-1 C40 NO +M43 ring-1 C46 NO +M43 ring-2 C12 NO +M43 ring-2 C46 NO +M43 ring-2 C48 NO +M43 ring-2 C49 NO +M43 ring-2 N51 NO +M43 ring-3 C16 NO +M43 ring-3 N17 NO +M43 ring-3 C18 NO +M43 ring-3 C29 NO +M43 ring-3 C35 NO +M43 ring-4 C19 NO +M43 ring-4 C20 NO +M43 ring-4 C22 NO +M43 ring-4 C23 NO +M43 ring-4 C24 NO +M43 ring-4 C27 NO +M43 ring-5 C05 NO +M43 ring-5 C06 NO +M43 ring-5 C20 NO +M43 ring-5 N21 NO +M43 ring-5 C22 NO +M43 ring-6 C08 NO +M43 ring-6 N09 NO +M43 ring-6 C10 NO +M43 ring-6 C52 NO +M43 ring-6 C58 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M43 acedrg 290 "dictionary generator" +M43 acedrg_database 12 "data source" +M43 rdkit 2019.09.1 "Chemoinformatics tool" +M43 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +M43 servalcat 0.4.62 'optimization tool' diff --git a/m/M6O.cif b/m/M6O.cif new file mode 100644 index 0000000000..c7828cfca0 --- /dev/null +++ b/m/M6O.cif @@ -0,0 +1,569 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +M6O M6O "lauric acid functionalized hexamolybdoaluminate" NON-POLYMER 72 42 . + +data_comp_M6O + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +M6O AL43 AL43 AL AL 9.00 25.819 -7.983 28.595 +M6O MO44 MO44 MO MO 11.00 26.433 -8.757 26.257 +M6O MO45 MO45 MO MO 11.00 27.920 -7.112 27.480 +M6O MO46 MO46 MO MO 11.00 27.345 -6.389 29.847 +M6O MO47 MO47 MO MO 11.00 25.279 -7.308 30.978 +M6O MO48 MO48 MO MO 11.00 23.777 -8.954 29.748 +M6O MO49 MO49 MO MO 11.00 24.350 -9.681 27.396 +M6O C02 C02 C CH2 0 25.732 -5.317 27.767 +M6O C03 C03 C CH2 0 23.671 -6.254 28.890 +M6O C04 C04 C CH2 0 24.244 -6.985 26.538 +M6O C05 C05 C CT 0 24.287 -5.811 27.540 +M6O C06 C06 C C 0 23.452 -4.085 25.794 +M6O C07 C07 C CH2 0 22.124 -3.635 25.225 +M6O C08 C08 C CH2 0 19.107 0.487 24.362 +M6O C09 C09 C CH2 0 19.415 1.863 24.958 +M6O C10 C10 C CH2 0 20.772 2.484 24.626 +M6O C11 C11 C CH2 0 21.035 3.861 25.235 +M6O C12 C12 C CH2 0 22.323 4.556 24.797 +M6O C13 C13 C CH2 0 22.552 5.988 25.294 +M6O C14 C14 C CH3 0 23.355 6.158 26.573 +M6O C15 C15 C CH2 0 21.668 -2.253 25.721 +M6O C16 C16 C CH2 0 19.586 -0.753 25.125 +M6O C17 C17 C CH2 0 20.910 -1.382 24.684 +M6O N01 N01 N NH1 0 23.412 -4.743 26.980 +M6O O18 O18 O O -2 27.273 -8.674 27.745 +M6O O19 O19 O OC -1 26.612 -6.339 28.291 +M6O O20 O20 O O -2 26.675 -7.922 30.203 +M6O O21 O21 O OC -1 24.365 -7.353 29.521 +M6O O22 O22 O O -2 25.113 -9.636 28.926 +M6O O23 O23 O OC -1 24.989 -8.144 26.963 +M6O O24 O24 O O -2 27.212 -7.273 25.937 +M6O O25 O25 O O -2 28.662 -7.066 29.010 +M6O O26 O26 O O -2 26.035 -5.794 30.763 +M6O O27 O27 O O -2 24.625 -8.859 31.220 +M6O O28 O28 O O -2 22.974 -9.156 28.256 +M6O O29 O29 O O -2 25.748 -10.270 26.626 +M6O O30 O30 O O -2 25.812 -8.829 24.673 +M6O O31 O31 O O -2 27.719 -9.606 25.537 +M6O O32 O32 O O -2 29.369 -7.783 26.896 +M6O O33 O33 O O -2 28.682 -5.658 27.029 +M6O O34 O34 O O -2 28.021 -4.831 29.727 +M6O O35 O35 O O -2 26.013 -7.471 32.504 +M6O O36 O36 O O -2 24.039 -6.600 31.906 +M6O O37 O37 O O -2 22.330 -8.474 30.509 +M6O O38 O38 O O -2 23.253 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O29 180.0 5.0 +M6O O28 MO49 O39 90.0 5.0 +M6O O28 MO49 O40 90.0 5.0 +M6O O29 MO49 O39 90.0 5.0 +M6O O29 MO49 O40 90.0 5.0 +M6O O39 MO49 O40 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +M6O sp3_sp3_2 O19 C02 C05 C03 -60.000 10.0 3 +M6O sp3_sp3_82 C11 C12 C13 C14 180.000 10.0 3 +M6O sp3_sp3_91 C12 C13 C14 H19 180.000 10.0 3 +M6O sp3_sp3_100 C07 C15 C17 C16 180.000 10.0 3 +M6O sp3_sp3_109 C08 C16 C17 C15 180.000 10.0 3 +M6O sp3_sp3_10 O21 C03 C05 C02 180.000 10.0 3 +M6O sp3_sp3_20 O23 C04 C05 C02 -60.000 10.0 3 +M6O sp2_sp3_2 C06 N01 C05 C02 120.000 20.0 6 +M6O sp2_sp2_1 C07 C06 N01 C05 180.000 5.0 2 +M6O sp2_sp2_4 O41 C06 N01 H28 180.000 5.0 2 +M6O sp2_sp3_8 N01 C06 C07 C15 120.000 20.0 6 +M6O sp3_sp3_28 C06 C07 C15 C17 180.000 10.0 3 +M6O sp3_sp3_46 C09 C08 C16 C17 180.000 10.0 3 +M6O sp3_sp3_37 C16 C08 C09 C10 180.000 10.0 3 +M6O sp3_sp3_55 C08 C09 C10 C11 180.000 10.0 3 +M6O sp3_sp3_64 C09 C10 C11 C12 180.000 10.0 3 +M6O sp3_sp3_73 C10 C11 C12 C13 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +M6O chir_1 C05 N01 C02 C03 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +M6O plan-1 C06 0.020 +M6O plan-1 C07 0.020 +M6O plan-1 N01 0.020 +M6O plan-1 O41 0.020 +M6O plan-2 C05 0.020 +M6O plan-2 C06 0.020 +M6O plan-2 H28 0.020 +M6O plan-2 N01 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M6O acedrg 290 "dictionary generator" +M6O acedrg_database 12 "data source" +M6O rdkit 2019.09.1 "Chemoinformatics tool" +M6O servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +M6O servalcat 0.4.62 'optimization tool' diff --git a/m/MAC.cif b/m/MAC.cif index 415e939a68..f9a9685d13 100644 --- a/m/MAC.cif +++ b/m/MAC.cif @@ -7,26 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MAC MAC 'MERCURY ACETATE ION ' NON-POLYMER 8 5 . +MAC MAC "MERCURY ACETATE ION" NON-POLYMER 7 4 . data_comp_MAC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MAC O2 O O -0.500 0.000 0.000 0.000 -MAC C1 C C 0.000 0.000 0.000 0.000 -MAC C2 C CH3 0.000 0.000 0.000 0.000 -MAC H23 H H 0.000 0.000 0.000 0.000 -MAC H22 H H 0.000 0.000 0.000 0.000 -MAC H21 H H 0.000 0.000 0.000 0.000 -MAC O1 O O2 -0.500 0.000 0.000 0.000 -MAC HG HG HG 1.000 0.000 0.000 0.000 +MAC HG HG HG HG 1.00 -6.488 45.471 26.165 +MAC C1 C1 C C 0 -4.882 43.004 27.048 +MAC O1 O1 O OC -1 -5.926 43.125 26.369 +MAC O2 O2 O O 0 -4.005 43.891 27.144 +MAC C2 C2 C CH3 0 -4.663 41.718 27.797 +MAC H21 H21 H H 0 -5.408 41.118 27.642 +MAC H22 H22 H H 0 -4.592 41.902 28.745 +MAC H23 H23 H H 0 -3.845 41.299 27.490 loop_ _chem_comp_tree.comp_id @@ -34,31 +36,44 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MAC O2 n/a C1 START -MAC C1 O2 O1 . -MAC C2 C1 H21 . -MAC H23 C2 . . -MAC H22 C2 . . -MAC H21 C2 . . -MAC O1 C1 HG . -MAC HG O1 . END +MAC O2 n/a C1 START +MAC C1 O2 O1 . +MAC C2 C1 H21 . +MAC H23 C2 . . +MAC H22 C2 . . +MAC H21 C2 . . +MAC O1 C1 HG . +MAC HG O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MAC C1 C(CH3)(O)2 +MAC O1 O(CCO) +MAC O2 O(CCO) +MAC C2 C(COO)(H)3 +MAC H21 H(CCHH) +MAC H22 H(CCHH) +MAC H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MAC HG O1 single 2.234 0.020 2.234 0.020 -MAC O1 C1 deloc 1.454 0.020 1.454 0.020 -MAC C1 O2 deloc 1.220 0.020 1.220 0.020 -MAC C2 C1 single 1.500 0.020 1.500 0.020 -MAC H21 C2 single 1.089 0.010 0.989 0.005 -MAC H22 C2 single 1.089 0.010 0.989 0.005 -MAC H23 C2 single 1.089 0.010 0.989 0.005 +MAC HG O1 SING n 2.42 0.19 2.42 0.19 +MAC C1 O1 SINGLE n 1.251 0.0200 1.251 0.0200 +MAC C1 O2 DOUBLE n 1.251 0.0200 1.251 0.0200 +MAC C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 +MAC C2 H21 SINGLE n 1.092 0.0100 0.969 0.0158 +MAC C2 H22 SINGLE n 1.092 0.0100 0.969 0.0158 +MAC C2 H23 SINGLE n 1.092 0.0100 0.969 0.0158 loop_ _chem_comp_angle.comp_id @@ -67,16 +82,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MAC O2 C1 C2 123.000 3.000 -MAC O2 C1 O1 119.000 3.000 -MAC C2 C1 O1 120.000 3.000 -MAC C1 C2 H23 109.470 3.000 -MAC C1 C2 H22 109.470 3.000 -MAC C1 C2 H21 109.470 3.000 -MAC H23 C2 H22 109.470 3.000 -MAC H23 C2 H21 109.470 3.000 -MAC H22 C2 H21 109.470 3.000 -MAC C1 O1 HG 120.000 3.000 +MAC HG O1 C1 109.47 5.0 +MAC O1 C1 O2 124.069 3.00 +MAC O1 C1 C2 117.966 3.00 +MAC O2 C1 C2 117.966 3.00 +MAC C1 C2 H21 109.683 1.50 +MAC C1 C2 H22 109.683 1.50 +MAC C1 C2 H23 109.683 1.50 +MAC H21 C2 H22 109.386 2.29 +MAC H21 C2 H23 109.386 2.29 +MAC H22 C2 H23 109.386 2.29 loop_ _chem_comp_tor.comp_id @@ -88,8 +103,7 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MAC var_1 O2 C1 C2 H21 0.000 20.000 1 -MAC var_2 O2 C1 O1 HG 0.000 20.000 1 +MAC sp2_sp3_1 O1 C1 C2 H21 0.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -97,6 +111,23 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd MAC plan-1 C1 0.020 +MAC plan-1 C2 0.020 MAC plan-1 O1 0.020 MAC plan-1 O2 0.020 -MAC plan-1 C2 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MAC acedrg 290 "dictionary generator" +MAC acedrg_database 12 "data source" +MAC rdkit 2019.09.1 "Chemoinformatics tool" +MAC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MAC servalcat 0.4.62 'optimization tool' diff --git a/m/MAP.cif b/m/MAP.cif index 404bf10717..09ab2b98fc 100644 --- a/m/MAP.cif +++ b/m/MAP.cif @@ -7,66 +7,65 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MAP MAP 'MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPH' NON-POLYMER 48 32 . +MAP MAP "MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE" NON-POLYMER 44 31 . data_comp_MAP + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MAP MG MG MG 0.000 0.000 0.000 0.000 -MAP O2A O O2 0.000 -1.169 -1.249 0.679 -MAP PA P P 0.000 -2.549 -0.479 0.980 -MAP O1A O O 0.000 -3.538 -1.433 1.531 -MAP O3A O O2 0.000 -2.287 0.698 2.047 -MAP PB P P 0.000 -2.110 -0.008 3.484 -MAP O1B O O 0.000 -3.341 -0.757 3.820 -MAP O2B O OH1 0.000 -0.862 -1.024 3.433 -MAP HOB2 H H 0.000 0.023 -0.693 3.225 -MAP N3B N NH1 0.000 -1.830 1.167 4.655 -MAP HNB1 H H 0.000 -1.776 2.165 4.508 -MAP PG P P 0.000 -1.657 0.357 6.120 -MAP O2G O OH1 0.000 -1.385 1.424 7.295 -MAP HOG2 H H 0.000 -1.261 1.121 8.205 -MAP O3G O OH1 0.000 -3.004 -0.464 6.443 -MAP HOG3 H H 0.000 -3.845 0.004 6.532 -MAP O1G O O 0.000 -0.516 -0.582 6.034 -MAP "O5'" O O2 0.000 -3.120 0.155 -0.386 -MAP "C5'" C CH2 0.000 -3.443 -0.940 -1.246 -MAP "H5'1" H H 0.000 -4.195 -1.569 -0.765 -MAP "H5'2" H H 0.000 -2.545 -1.531 -1.436 -MAP "C4'" C CH1 0.000 -3.994 -0.405 -2.569 -MAP "H4'" H H 0.000 -4.856 0.253 -2.387 -MAP "C3'" C CH1 0.000 -4.396 -1.572 -3.498 -MAP "H3'" H H 0.000 -3.836 -2.481 -3.239 -MAP "O3'" O OH1 0.000 -5.803 -1.811 -3.422 -MAP "HO3'" H H 0.000 -6.037 -2.542 -4.009 -MAP "C2'" C CH1 0.000 -4.004 -1.079 -4.912 -MAP "H2'" H H 0.000 -3.249 -1.744 -5.354 -MAP "O2'" O OH1 0.000 -5.156 -1.002 -5.752 -MAP "HO2'" H H 0.000 -5.547 -1.882 -5.843 -MAP "C1'" C CH1 0.000 -3.408 0.325 -4.665 -MAP "H1'" H H 0.000 -4.178 1.097 -4.807 -MAP "O4'" O O2 0.000 -2.964 0.304 -3.291 -MAP N9 N NR5 0.000 -2.276 0.564 -5.564 -MAP C4 C CR56 0.000 -2.344 1.058 -6.842 -MAP C5 C CR56 0.000 -1.021 1.108 -7.309 -MAP N7 N NRD5 0.000 -0.226 0.658 -6.308 -MAP C8 C CR15 0.000 -0.962 0.334 -5.284 -MAP H8 H H 0.000 -0.586 -0.059 -4.348 -MAP N3 N NRD6 0.000 -3.328 1.455 -7.643 -MAP C2 C CR16 0.000 -3.068 1.895 -8.857 -MAP H2 H H 0.000 -3.893 2.210 -9.484 -MAP N1 N NRD6 0.000 -1.841 1.966 -9.337 -MAP C6 C CR6 0.000 -0.793 1.591 -8.609 -MAP N6 N NH2 0.000 0.490 1.668 -9.121 -MAP HN62 H H 0.000 1.287 1.381 -8.562 -MAP HN61 H H 0.000 0.650 2.014 -10.063 +MAP MG MG MG MG 1.00 29.218 16.783 24.797 +MAP PG PG P P 0 31.221 14.354 24.190 +MAP O1G O1G O O 0 30.525 15.063 23.048 +MAP O2G O2G O OP -1 32.595 13.919 23.728 +MAP O3G O3G O OP -1 30.420 13.125 24.560 +MAP PB PB P P 0 31.767 16.940 25.523 +MAP O1B O1B O O 0 31.011 17.736 24.499 +MAP O2B O2B O OP -1 33.256 17.114 25.610 +MAP N3B N3B N N31 0 31.350 15.355 25.481 +MAP PA PA P P 0 29.747 17.449 27.595 +MAP O1A O1A O O 0 29.572 16.156 28.303 +MAP O2A O2A O OP -1 28.763 17.804 26.539 +MAP O3A O3A O O2 0 31.211 17.449 26.937 +MAP "O5'" O5' O O2 0 29.858 18.623 28.680 +MAP "C5'" C5' C CH2 0 30.059 19.978 28.196 +MAP "C4'" C4' C CH1 0 30.084 20.930 29.369 +MAP "O4'" O4' O O2 0 31.182 20.581 30.236 +MAP "C3'" C3' C CH1 0 30.309 22.410 29.035 +MAP "O3'" O3' O OH1 0 29.059 23.015 28.724 +MAP "C2'" C2' C CH1 0 30.958 22.958 30.316 +MAP "O2'" O2' O OH1 0 30.007 23.416 31.258 +MAP "C1'" C1' C CH1 0 31.730 21.744 30.850 +MAP N9 N9 N NR5 0 33.170 21.780 30.576 +MAP C8 C8 C CR15 0 33.805 21.541 29.383 +MAP N7 N7 N NRD5 0 35.110 21.647 29.447 +MAP C5 C5 C CR56 0 35.353 21.975 30.773 +MAP C6 C6 C CR6 0 36.547 22.221 31.476 +MAP N6 N6 N NH2 0 37.758 22.172 30.918 +MAP N1 N1 N NRD6 0 36.444 22.522 32.793 +MAP C2 C2 C CR16 0 35.226 22.569 33.346 +MAP N3 N3 N NRD6 0 34.041 22.358 32.785 +MAP C4 C4 C CR56 0 34.168 22.060 31.480 +MAP HNB1 HNB1 H H 0 31.065 15.024 26.238 +MAP "H5'1" H5'1 H H 0 29.323 20.228 27.580 +MAP "H5'2" H5'2 H H 0 30.916 20.035 27.701 +MAP "H4'" H4' H H 0 29.232 20.828 29.867 +MAP "H3'" H3' H H 0 30.933 22.515 28.269 +MAP "HO3'" HO3' H H 0 29.172 23.795 28.430 +MAP "H2'" H2' H H 0 31.594 23.684 30.089 +MAP "HO2'" HO2' H H 0 30.384 23.842 31.879 +MAP "H1'" H1' H H 0 31.583 21.674 31.852 +MAP H8 H8 H H 0 33.342 21.324 28.591 +MAP HN61 HN61 H H 0 38.477 22.334 31.402 +MAP HN62 HN62 H H 0 37.841 21.977 30.063 +MAP H2 H2 H H 0 35.207 22.784 34.267 loop_ _chem_comp_tree.comp_id @@ -74,117 +73,164 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MAP MG n/a O2A START -MAP O2A MG PA . -MAP PA O2A "O5'" . -MAP O1A PA . . -MAP O3A PA PB . -MAP PB O3A N3B . -MAP O1B PB . . -MAP O2B PB HOB2 . -MAP HOB2 O2B . . -MAP N3B PB PG . -MAP HNB1 N3B . . -MAP PG N3B O1G . -MAP O2G PG HOG2 . -MAP HOG2 O2G . . -MAP O3G PG HOG3 . -MAP HOG3 O3G . . -MAP O1G PG . . -MAP "O5'" PA "C5'" . -MAP "C5'" "O5'" "C4'" . -MAP "H5'1" "C5'" . . -MAP "H5'2" "C5'" . . -MAP "C4'" "C5'" "C3'" . -MAP "H4'" "C4'" . . -MAP "C3'" "C4'" "C2'" . -MAP "H3'" "C3'" . . -MAP "O3'" "C3'" "HO3'" . -MAP "HO3'" "O3'" . . -MAP "C2'" "C3'" "C1'" . -MAP "H2'" "C2'" . . -MAP "O2'" "C2'" "HO2'" . -MAP "HO2'" "O2'" . . -MAP "C1'" "C2'" N9 . -MAP "H1'" "C1'" . . -MAP "O4'" "C1'" . . -MAP N9 "C1'" C4 . -MAP C4 N9 N3 . -MAP C5 C4 N7 . -MAP N7 C5 C8 . -MAP C8 N7 H8 . -MAP H8 C8 . . -MAP N3 C4 C2 . -MAP C2 N3 N1 . -MAP H2 C2 . . -MAP N1 C2 C6 . -MAP C6 N1 N6 . -MAP N6 C6 HN61 . -MAP HN62 N6 . . -MAP HN61 N6 . END -MAP "C4'" "O4'" . ADD -MAP N9 C8 . ADD -MAP C5 C6 . ADD +MAP MG n/a O2A START +MAP O2A MG PA . +MAP PA O2A "O5'" . +MAP O1A PA . . +MAP O3A PA PB . +MAP PB O3A N3B . +MAP O1B PB . . +MAP O2B PB HOB2 . +MAP HOB2 O2B . . +MAP N3B PB PG . +MAP HNB1 N3B . . +MAP PG N3B O1G . +MAP O2G PG HOG2 . +MAP HOG2 O2G . . +MAP O3G PG HOG3 . +MAP HOG3 O3G . . +MAP O1G PG . . +MAP "O5'" PA "C5'" . +MAP "C5'" "O5'" "C4'" . +MAP "H5'1" "C5'" . . +MAP "H5'2" "C5'" . . +MAP "C4'" "C5'" "C3'" . +MAP "H4'" "C4'" . . +MAP "C3'" "C4'" "C2'" . +MAP "H3'" "C3'" . . +MAP "O3'" "C3'" "HO3'" . +MAP "HO3'" "O3'" . . +MAP "C2'" "C3'" "C1'" . +MAP "H2'" "C2'" . . +MAP "O2'" "C2'" "HO2'" . +MAP "HO2'" "O2'" . . +MAP "C1'" "C2'" N9 . +MAP "H1'" "C1'" . . +MAP "O4'" "C1'" . . +MAP N9 "C1'" C4 . +MAP C4 N9 N3 . +MAP C5 C4 N7 . +MAP N7 C5 C8 . +MAP C8 N7 H8 . +MAP H8 C8 . . +MAP N3 C4 C2 . +MAP C2 N3 N1 . +MAP H2 C2 . . +MAP N1 C2 C6 . +MAP C6 N1 N6 . +MAP N6 C6 HN61 . +MAP HN62 N6 . . +MAP HN61 N6 . END +MAP "C4'" "O4'" . ADD +MAP N9 C8 . ADD +MAP C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MAP PG P(NHP)(O)3 +MAP O1G O(PNOO) +MAP O2G O(PNOO) +MAP O3G O(PNOO) +MAP PB P(NHP)(OP)(O)2 +MAP O1B O(PNOO) +MAP O2B O(PNOO) +MAP N3B N(PO3)2(H) +MAP PA P(OC)(OP)(O)2 +MAP O1A O(PO3) +MAP O2A O(PO3) +MAP O3A O(PNOO)(PO3) +MAP "O5'" O(CC[5]HH)(PO3) +MAP "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +MAP "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +MAP "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +MAP "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +MAP "O3'" O(C[5]C[5]2H)(H) +MAP "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +MAP "O2'" O(C[5]C[5]2H)(H) +MAP "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +MAP N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +MAP C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +MAP N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +MAP C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +MAP C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +MAP N6 N(C[6a]C[5a,6a]N[6a])(H)2 +MAP N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +MAP C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +MAP N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +MAP C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +MAP HNB1 H(NPP) +MAP "H5'1" H(CC[5]HO) +MAP "H5'2" H(CC[5]HO) +MAP "H4'" H(C[5]C[5]O[5]C) +MAP "H3'" H(C[5]C[5]2O) +MAP "HO3'" H(OC[5]) +MAP "H2'" H(C[5]C[5]2O) +MAP "HO2'" H(OC[5]) +MAP "H1'" H(C[5]N[5a]C[5]O[5]) +MAP H8 H(C[5a]N[5a]2) +MAP HN61 H(NC[6a]H) +MAP HN62 H(NC[6a]H) +MAP H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MAP O1G PG double 1.480 0.020 1.480 0.020 -MAP O2G PG single 1.610 0.020 1.610 0.020 -MAP O3G PG single 1.610 0.020 1.610 0.020 -MAP PG N3B single 1.750 0.020 1.750 0.020 -MAP HOG2 O2G single 0.970 0.012 0.839 0.014 -MAP HOG3 O3G single 0.970 0.012 0.839 0.014 -MAP O1B PB double 1.480 0.020 1.480 0.020 -MAP O2B PB single 1.610 0.020 1.610 0.020 -MAP N3B PB single 1.750 0.020 1.750 0.020 -MAP PB O3A single 1.610 0.020 1.610 0.020 -MAP HOB2 O2B single 0.970 0.012 0.839 0.014 -MAP HNB1 N3B single 1.036 0.016 0.914 0.007 -MAP O1A PA double 1.480 0.020 1.480 0.020 -MAP PA O2A single 1.610 0.020 1.610 0.020 -MAP O3A PA single 1.610 0.020 1.610 0.020 -MAP "O5'" PA single 1.610 0.020 1.610 0.020 -MAP O2A MG single 1.970 0.020 1.970 0.020 -MAP "C5'" "O5'" single 1.426 0.020 1.426 0.020 -MAP "C4'" "C5'" single 1.524 0.020 1.524 0.020 -MAP "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -MAP "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -MAP "C4'" "O4'" single 1.426 0.020 1.426 0.020 -MAP "C3'" "C4'" single 1.524 0.020 1.524 0.020 -MAP "H4'" "C4'" single 1.089 0.010 0.989 0.005 -MAP "O4'" "C1'" single 1.426 0.020 1.426 0.020 -MAP "O3'" "C3'" single 1.432 0.020 1.432 0.020 -MAP "C2'" "C3'" single 1.524 0.020 1.524 0.020 -MAP "H3'" "C3'" single 1.089 0.010 0.989 0.005 -MAP "HO3'" "O3'" single 0.970 0.012 0.839 0.014 -MAP "O2'" "C2'" single 1.432 0.020 1.432 0.020 -MAP "C1'" "C2'" single 1.524 0.020 1.524 0.020 -MAP "H2'" "C2'" single 1.089 0.010 0.989 0.005 -MAP "HO2'" "O2'" single 0.970 0.012 0.839 0.014 -MAP N9 "C1'" single 1.485 0.020 1.485 0.020 -MAP "H1'" "C1'" single 1.089 0.010 0.989 0.005 -MAP N9 C8 single 1.337 0.020 1.337 0.020 -MAP C4 N9 single 1.337 0.020 1.337 0.020 -MAP C8 N7 double 1.350 0.020 1.350 0.020 -MAP H8 C8 single 1.082 0.013 0.975 0.010 -MAP N7 C5 single 1.350 0.020 1.350 0.020 -MAP C5 C6 single 1.490 0.020 1.490 0.020 -MAP C5 C4 double 1.490 0.020 1.490 0.020 -MAP N6 C6 single 1.355 0.020 1.355 0.020 -MAP C6 N1 double 1.350 0.020 1.350 0.020 -MAP HN61 N6 single 1.016 0.010 0.899 0.007 -MAP HN62 N6 single 1.016 0.010 0.899 0.007 -MAP N1 C2 single 1.337 0.020 1.337 0.020 -MAP C2 N3 double 1.337 0.020 1.337 0.020 -MAP H2 C2 single 1.082 0.013 0.975 0.010 -MAP N3 C4 single 1.355 0.020 1.355 0.020 +MAP O2A MG SING n 2.07 0.06 2.07 0.06 +MAP PG O1G DOUBLE n 1.517 0.0200 1.517 0.0200 +MAP PG O2G SINGLE n 1.517 0.0200 1.517 0.0200 +MAP PG O3G SINGLE n 1.517 0.0200 1.517 0.0200 +MAP PG N3B SINGLE n 1.639 0.0200 1.639 0.0200 +MAP PB O1B DOUBLE n 1.503 0.0168 1.503 0.0168 +MAP PB O2B SINGLE n 1.503 0.0168 1.503 0.0168 +MAP PB N3B SINGLE n 1.639 0.0200 1.639 0.0200 +MAP PB O3A SINGLE n 1.604 0.0199 1.604 0.0199 +MAP PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +MAP PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +MAP PA O3A SINGLE n 1.602 0.0126 1.602 0.0126 +MAP PA "O5'" SINGLE n 1.598 0.0100 1.598 0.0100 +MAP "O5'" "C5'" SINGLE n 1.445 0.0200 1.445 0.0200 +MAP "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 +MAP "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +MAP "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 +MAP "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 +MAP "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +MAP "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +MAP "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +MAP "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +MAP "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +MAP N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +MAP N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +MAP C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +MAP N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +MAP C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +MAP C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +MAP C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +MAP C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +MAP N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +MAP C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +MAP N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +MAP N3B HNB1 SINGLE n 1.018 0.0520 0.874 0.0200 +MAP "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +MAP "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +MAP "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 +MAP "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +MAP "O3'" "HO3'" SINGLE n 0.972 0.0180 0.839 0.0200 +MAP "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 +MAP "O2'" "HO2'" SINGLE n 0.972 0.0180 0.839 0.0200 +MAP "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +MAP C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +MAP N6 HN61 SINGLE n 1.013 0.0120 0.880 0.0200 +MAP N6 HN62 SINGLE n 1.013 0.0120 0.880 0.0200 +MAP C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -193,90 +239,87 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MAP MG O2A PA 120.000 3.000 -MAP O2A PA O1A 109.500 3.000 -MAP O2A PA O3A 102.600 3.000 -MAP O2A PA "O5'" 102.600 3.000 -MAP O1A PA O3A 109.500 3.000 -MAP O1A PA "O5'" 109.500 3.000 -MAP O3A PA "O5'" 102.600 3.000 -MAP PA O3A PB 120.500 3.000 -MAP O3A PB O1B 109.500 3.000 -MAP O3A PB O2B 109.500 3.000 -MAP O3A PB N3B 109.500 3.000 -MAP O1B PB O2B 109.500 3.000 -MAP O1B PB N3B 109.500 3.000 -MAP O2B PB N3B 109.500 3.000 -MAP PB O2B HOB2 120.000 3.000 -MAP PB N3B HNB1 120.000 3.000 -MAP PB N3B PG 120.000 3.000 -MAP HNB1 N3B PG 120.000 3.000 -MAP N3B PG O3G 109.500 3.000 -MAP N3B PG O2G 109.500 3.000 -MAP N3B PG O1G 109.500 3.000 -MAP O3G PG O2G 109.500 3.000 -MAP O3G PG O1G 109.500 3.000 -MAP O2G PG O1G 109.500 3.000 -MAP PG O3G HOG3 120.000 3.000 -MAP PG O2G HOG2 120.000 3.000 -MAP PA "O5'" "C5'" 120.500 3.000 -MAP "O5'" "C5'" "H5'1" 109.470 3.000 -MAP "O5'" "C5'" "H5'2" 109.470 3.000 -MAP "O5'" "C5'" "C4'" 109.470 3.000 -MAP "H5'1" "C5'" "H5'2" 107.900 3.000 -MAP "H5'1" "C5'" "C4'" 109.470 3.000 -MAP "H5'2" "C5'" "C4'" 109.470 3.000 -MAP "C5'" "C4'" "H4'" 108.340 3.000 -MAP "C5'" "C4'" "C3'" 111.000 3.000 -MAP "C5'" "C4'" "O4'" 109.470 3.000 -MAP "H4'" "C4'" "C3'" 108.340 3.000 -MAP "H4'" "C4'" "O4'" 109.470 3.000 -MAP "C3'" "C4'" "O4'" 109.470 3.000 -MAP "C4'" "C3'" "H3'" 108.340 3.000 -MAP "C4'" "C3'" "O3'" 109.470 3.000 -MAP "C4'" "C3'" "C2'" 111.000 3.000 -MAP "H3'" "C3'" "O3'" 109.470 3.000 -MAP "H3'" "C3'" "C2'" 108.340 3.000 -MAP "O3'" "C3'" "C2'" 109.470 3.000 -MAP "C3'" "O3'" "HO3'" 109.470 3.000 -MAP "C3'" "C2'" "H2'" 108.340 3.000 -MAP "C3'" "C2'" "O2'" 109.470 3.000 -MAP "C3'" "C2'" "C1'" 111.000 3.000 -MAP "H2'" "C2'" "O2'" 109.470 3.000 -MAP "H2'" "C2'" "C1'" 108.340 3.000 -MAP "O2'" "C2'" "C1'" 109.470 3.000 -MAP "C2'" "O2'" "HO2'" 109.470 3.000 -MAP "C2'" "C1'" "H1'" 108.340 3.000 -MAP "C2'" "C1'" "O4'" 109.470 3.000 -MAP "C2'" "C1'" N9 109.470 3.000 -MAP "H1'" "C1'" "O4'" 109.470 3.000 -MAP "H1'" "C1'" N9 109.470 3.000 -MAP "O4'" "C1'" N9 109.470 3.000 -MAP "C1'" "O4'" "C4'" 111.800 3.000 -MAP "C1'" N9 C4 126.000 3.000 -MAP "C1'" N9 C8 126.000 3.000 -MAP C4 N9 C8 108.000 3.000 -MAP N9 C4 C5 108.000 3.000 -MAP N9 C4 N3 132.000 3.000 -MAP C5 C4 N3 120.000 3.000 -MAP C4 C5 N7 108.000 3.000 -MAP C4 C5 C6 120.000 3.000 -MAP N7 C5 C6 132.000 3.000 -MAP C5 N7 C8 108.000 3.000 -MAP N7 C8 H8 126.000 3.000 -MAP N7 C8 N9 108.000 3.000 -MAP H8 C8 N9 126.000 3.000 -MAP C4 N3 C2 120.000 3.000 -MAP N3 C2 H2 120.000 3.000 -MAP N3 C2 N1 120.000 3.000 -MAP H2 C2 N1 120.000 3.000 -MAP C2 N1 C6 120.000 3.000 -MAP N1 C6 N6 120.000 3.000 -MAP N1 C6 C5 120.000 3.000 -MAP N6 C6 C5 120.000 3.000 -MAP C6 N6 HN62 120.000 3.000 -MAP C6 N6 HN61 120.000 3.000 -MAP HN62 N6 HN61 120.000 3.000 +MAP MG O2A PA 109.47 5.0 +MAP O1G PG O2G 111.068 3.00 +MAP O1G PG O3G 111.068 3.00 +MAP O1G PG N3B 113.940 3.00 +MAP O2G PG O3G 111.068 3.00 +MAP O2G PG N3B 113.940 3.00 +MAP O3G PG N3B 113.940 3.00 +MAP O1B PB O2B 118.893 1.50 +MAP O1B PB N3B 113.940 3.00 +MAP O1B PB O3A 106.110 3.00 +MAP O2B PB N3B 113.940 3.00 +MAP O2B PB O3A 106.110 3.00 +MAP N3B PB O3A 105.553 3.00 +MAP PG N3B PB 128.967 3.00 +MAP PG N3B HNB1 115.104 3.00 +MAP PB N3B HNB1 115.104 3.00 +MAP O1A PA O2A 118.805 3.00 +MAP O1A PA O3A 108.347 3.00 +MAP O1A PA "O5'" 109.340 2.31 +MAP O2A PA O3A 108.347 3.00 +MAP O2A PA "O5'" 109.340 2.31 +MAP O3A PA "O5'" 100.192 3.00 +MAP PB O3A PA 132.613 3.00 +MAP PA "O5'" "C5'" 116.362 1.50 +MAP "O5'" "C5'" "C4'" 109.454 1.61 +MAP "O5'" "C5'" "H5'1" 109.882 1.50 +MAP "O5'" "C5'" "H5'2" 109.882 1.50 +MAP "C4'" "C5'" "H5'1" 109.589 1.50 +MAP "C4'" "C5'" "H5'2" 109.589 1.50 +MAP "H5'1" "C5'" "H5'2" 108.471 1.50 +MAP "C5'" "C4'" "O4'" 109.154 1.50 +MAP "C5'" "C4'" "C3'" 115.288 1.50 +MAP "C5'" "C4'" "H4'" 108.351 1.59 +MAP "O4'" "C4'" "C3'" 105.318 1.50 +MAP "O4'" "C4'" "H4'" 109.120 1.50 +MAP "C3'" "C4'" "H4'" 109.322 2.54 +MAP "C4'" "O4'" "C1'" 109.502 2.85 +MAP "C4'" "C3'" "O3'" 110.713 3.00 +MAP "C4'" "C3'" "C2'" 102.593 1.50 +MAP "C4'" "C3'" "H3'" 110.577 3.00 +MAP "O3'" "C3'" "C2'" 111.671 3.00 +MAP "O3'" "C3'" "H3'" 110.541 2.08 +MAP "C2'" "C3'" "H3'" 110.454 1.85 +MAP "C3'" "O3'" "HO3'" 109.389 3.00 +MAP "C3'" "C2'" "O2'" 112.677 3.00 +MAP "C3'" "C2'" "C1'" 101.406 1.50 +MAP "C3'" "C2'" "H2'" 110.788 1.91 +MAP "O2'" "C2'" "C1'" 110.814 3.00 +MAP "O2'" "C2'" "H2'" 110.904 1.50 +MAP "C1'" "C2'" "H2'" 110.342 1.91 +MAP "C2'" "O2'" "HO2'" 109.217 3.00 +MAP "O4'" "C1'" "C2'" 106.114 1.65 +MAP "O4'" "C1'" N9 108.577 1.50 +MAP "O4'" "C1'" "H1'" 109.833 2.53 +MAP "C2'" "C1'" N9 113.380 2.77 +MAP "C2'" "C1'" "H1'" 109.222 1.50 +MAP N9 "C1'" "H1'" 109.411 1.50 +MAP "C1'" N9 C8 127.072 3.00 +MAP "C1'" N9 C4 126.969 2.94 +MAP C8 N9 C4 105.958 1.50 +MAP N9 C8 N7 113.692 1.50 +MAP N9 C8 H8 122.949 1.50 +MAP N7 C8 H8 123.359 1.50 +MAP C8 N7 C5 103.906 1.50 +MAP N7 C5 C6 131.998 1.50 +MAP N7 C5 C4 110.646 1.50 +MAP C6 C5 C4 117.356 1.50 +MAP C5 C6 N6 123.773 1.50 +MAP C5 C6 N1 117.375 1.50 +MAP N6 C6 N1 118.852 1.50 +MAP C6 N6 HN61 119.818 3.00 +MAP C6 N6 HN62 119.818 3.00 +MAP HN61 N6 HN62 120.363 3.00 +MAP C6 N1 C2 118.603 1.50 +MAP N1 C2 N3 129.210 1.50 +MAP N1 C2 H2 115.363 1.50 +MAP N3 C2 H2 115.427 1.50 +MAP C2 N3 C4 111.101 1.50 +MAP N9 C4 C5 105.797 1.50 +MAP N9 C4 N3 127.848 1.50 +MAP C5 C4 N3 126.355 1.50 loop_ _chem_comp_tor.comp_id @@ -288,36 +331,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MAP var_1 MG O2A PA "O5'" 59.972 20.000 1 -MAP var_2 O2A PA O3A PB -74.992 20.000 1 -MAP var_3 PA O3A PB N3B 179.980 20.000 1 -MAP var_4 O3A PB O2B HOB2 59.984 20.000 1 -MAP var_5 O3A PB N3B PG 179.993 20.000 1 -MAP var_6 PB N3B PG O1G 59.999 20.000 1 -MAP var_7 N3B PG O3G HOG3 -59.985 20.000 1 -MAP var_8 N3B PG O2G HOG2 -179.987 20.000 1 -MAP var_9 O2A PA "O5'" "C5'" 65.032 20.000 1 -MAP var_10 PA "O5'" "C5'" "C4'" 179.981 20.000 1 -MAP var_11 "O5'" "C5'" "C4'" "C3'" -178.149 20.000 3 -MAP var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1 -MAP var_13 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3 -MAP var_14 "C4'" "C3'" "O3'" "HO3'" 179.964 20.000 1 -MAP var_15 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3 -MAP var_16 "C3'" "C2'" "O2'" "HO2'" -61.421 20.000 1 -MAP var_17 "C3'" "C2'" "C1'" N9 150.000 20.000 3 -MAP var_18 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1 -MAP var_19 "C2'" "C1'" N9 C4 86.498 20.000 1 -MAP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -MAP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -MAP CONST_3 N9 C4 C5 N7 0.000 0.000 0 -MAP CONST_4 C4 C5 C6 N1 0.000 0.000 0 -MAP CONST_5 C4 C5 N7 C8 0.000 0.000 0 -MAP CONST_6 C5 N7 C8 N9 0.000 0.000 0 -MAP CONST_7 N9 C4 N3 C2 180.000 0.000 0 -MAP CONST_8 C4 N3 C2 N1 0.000 0.000 0 -MAP CONST_9 N3 C2 N1 C6 0.000 0.000 0 -MAP CONST_10 C2 N1 C6 N6 180.000 0.000 0 -MAP CONST_11 N1 C6 N6 HN61 -0.007 0.000 0 +MAP sp3_sp3_27 PB N3B PG O1G 60.000 10.0 3 +MAP sp3_sp3_46 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +MAP sp3_sp3_49 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +MAP sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +MAP sp3_sp3_62 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +MAP sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +MAP sp3_sp3_67 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +MAP sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +MAP sp3_sp3_70 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +MAP sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +MAP sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +MAP const_13 N7 C8 N9 C4 0.000 0.0 1 +MAP const_16 H8 C8 N9 "C1'" 0.000 0.0 1 +MAP const_25 C5 C4 N9 C8 0.000 0.0 1 +MAP const_28 N3 C4 N9 "C1'" 0.000 0.0 1 +MAP const_17 N9 C8 N7 C5 0.000 0.0 1 +MAP const_19 C4 C5 N7 C8 0.000 0.0 1 +MAP const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 +MAP const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 +MAP const_21 N9 C4 C5 N7 0.000 0.0 1 +MAP const_24 N3 C4 C5 C6 0.000 0.0 1 +MAP sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 +MAP sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 +MAP const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 +MAP const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 +MAP const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 +MAP const_11 C5 C4 N3 C2 0.000 0.0 1 +MAP sp3_sp3_37 PA O3A PB O1B 180.000 10.0 3 +MAP sp3_sp3_36 PG N3B PB O1B -60.000 10.0 3 +MAP sp3_sp3_42 PB O3A PA O1A 60.000 10.0 3 +MAP sp3_sp3_45 "C5'" "O5'" PA O1A 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -327,36 +371,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MAP chir_01 "C4'" "C5'" "O4'" "C3'" negativ -MAP chir_02 "C3'" "C4'" "O3'" "C2'" negativ -MAP chir_03 "C2'" "C3'" "O2'" "C1'" negativ -MAP chir_04 "C1'" "O4'" "C2'" N9 positiv +MAP chir_1 PB O3A O2B O1B both +MAP chir_2 PA O3A "O5'" O2A both +MAP chir_3 "C4'" "O4'" "C3'" "C5'" negative +MAP chir_4 "C3'" "O3'" "C4'" "C2'" positive +MAP chir_5 "C2'" "O2'" "C1'" "C3'" negative +MAP chir_6 "C1'" "O4'" N9 "C2'" negative +MAP chir_7 PG O2G O3G O1G both +MAP chir_8 N3B PB PG HNB1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MAP plan-1 N3B 0.020 -MAP plan-1 PG 0.020 -MAP plan-1 PB 0.020 -MAP plan-1 HNB1 0.020 -MAP plan-2 N9 0.020 -MAP plan-2 "C1'" 0.020 -MAP plan-2 C8 0.020 -MAP plan-2 C4 0.020 -MAP plan-2 N7 0.020 -MAP plan-2 H8 0.020 -MAP plan-2 C5 0.020 -MAP plan-2 C6 0.020 -MAP plan-2 N1 0.020 -MAP plan-2 C2 0.020 -MAP plan-2 N3 0.020 -MAP plan-2 N6 0.020 -MAP plan-2 H2 0.020 -MAP plan-2 HN62 0.020 -MAP plan-2 HN61 0.020 -MAP plan-3 N6 0.020 -MAP plan-3 C6 0.020 -MAP plan-3 HN61 0.020 -MAP plan-3 HN62 0.020 +MAP plan-1 "C1'" 0.020 +MAP plan-1 C4 0.020 +MAP plan-1 C5 0.020 +MAP plan-1 C6 0.020 +MAP plan-1 C8 0.020 +MAP plan-1 H8 0.020 +MAP plan-1 N3 0.020 +MAP plan-1 N7 0.020 +MAP plan-1 N9 0.020 +MAP plan-2 C2 0.020 +MAP plan-2 C4 0.020 +MAP plan-2 C5 0.020 +MAP plan-2 C6 0.020 +MAP plan-2 H2 0.020 +MAP plan-2 N1 0.020 +MAP plan-2 N3 0.020 +MAP plan-2 N6 0.020 +MAP plan-2 N7 0.020 +MAP plan-2 N9 0.020 +MAP plan-3 C6 0.020 +MAP plan-3 HN61 0.020 +MAP plan-3 HN62 0.020 +MAP plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MAP ring-1 C4' NO +MAP ring-1 O4' NO +MAP ring-1 C3' NO +MAP ring-1 C2' NO +MAP ring-1 C1' NO +MAP ring-2 N9 YES +MAP ring-2 C8 YES +MAP ring-2 N7 YES +MAP ring-2 C5 YES +MAP ring-2 C4 YES +MAP ring-3 C5 YES +MAP ring-3 C6 YES +MAP ring-3 N1 YES +MAP ring-3 C2 YES +MAP ring-3 N3 YES +MAP ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MAP acedrg 290 "dictionary generator" +MAP acedrg_database 12 "data source" +MAP rdkit 2019.09.1 "Chemoinformatics tool" +MAP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MAP servalcat 0.4.62 'optimization tool' diff --git a/m/MBO.cif b/m/MBO.cif index 8a2502174d..4a17dca4a5 100644 --- a/m/MBO.cif +++ b/m/MBO.cif @@ -7,32 +7,34 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MBO MBO 'MERCURIBENZOIC ACID ' NON-POLYMER 14 10 . +MBO MBO "MERCURIBENZOIC ACID" NON-POLYMER 13 9 . data_comp_MBO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MBO OZ2 O OC -0.500 0.000 0.000 0.000 -MBO CZ C C 0.000 -0.983 0.001 0.773 -MBO OZ1 O OC -0.500 -0.805 0.001 2.012 -MBO CE4 C CR6 0.000 -2.354 0.001 0.224 -MBO CE3 C CR16 0.000 -3.455 0.000 1.084 -MBO HE3 H H 0.000 -3.305 0.000 2.157 -MBO CE2 C CR16 0.000 -4.732 0.000 0.565 -MBO HE2 H H 0.000 -5.586 0.000 1.231 -MBO CE5 C CR16 0.000 -2.558 0.004 -1.157 -MBO HE5 H H 0.000 -1.710 0.011 -1.830 -MBO CE6 C CR16 0.000 -3.841 0.000 -1.662 -MBO HE6 H H 0.000 -3.999 -0.003 -2.734 -MBO CE1 C CR6 0.000 -4.926 0.000 -0.805 -MBO HG HG HG 0.000 -6.875 0.000 -1.585 +MBO HG HG HG HG 1.00 29.185 -0.776 2.032 +MBO CE1 CE1 C CSP -1 30.718 -2.083 1.514 +MBO CE2 CE2 C CR16 0 30.581 -2.992 0.481 +MBO CE3 CE3 C CR16 0 31.617 -3.876 0.192 +MBO CE4 CE4 C CR6 0 32.804 -3.848 0.945 +MBO CE5 CE5 C CR16 0 32.921 -2.914 1.990 +MBO CE6 CE6 C CR16 0 31.876 -2.037 2.268 +MBO CZ CZ C C 0 33.933 -4.803 0.637 +MBO OZ1 OZ1 O O 0 33.740 -6.010 0.885 +MBO OZ2 OZ2 O OC -1 34.976 -4.317 0.157 +MBO HE2 HE2 H H 0 29.793 -3.021 -0.030 +MBO HE3 HE3 H H 0 31.518 -4.497 -0.516 +MBO HE5 HE5 H H 0 33.712 -2.880 2.510 +MBO HE6 HE6 H H 0 31.967 -1.419 2.969 loop_ _chem_comp_tree.comp_id @@ -40,45 +42,64 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MBO OZ2 n/a CZ START -MBO CZ OZ2 CE4 . -MBO OZ1 CZ . . -MBO CE4 CZ CE5 . +MBO OZ2 n/a CZ START +MBO CZ OZ2 CE4 . +MBO OZ1 CZ . . +MBO CE4 CZ CE5 . MBO CE3 CE4 CE2 . -MBO HE3 CE3 . . +MBO HE3 CE3 . . MBO CE2 CE3 HE2 . -MBO HE2 CE2 . . +MBO HE2 CE2 . . MBO CE5 CE4 CE6 . -MBO HE5 CE5 . . +MBO HE5 CE5 . . MBO CE6 CE5 CE1 . -MBO HE6 CE6 . . -MBO CE1 CE6 HG . -MBO HG CE1 . END -MBO CE1 CE2 . ADD +MBO HE6 CE6 . . +MBO CE1 CE6 HG . +MBO HG CE1 . END +MBO CE1 CE2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MBO CE1 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +MBO CE2 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +MBO CE3 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} +MBO CE4 C[6](C[6]C[6]H)2(COO){1|C<2>,2|H<1>} +MBO CE5 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} +MBO CE6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +MBO CZ C(C[6]C[6]2)(O)2 +MBO OZ1 O(CC[6]O) +MBO OZ2 O(CC[6]O) +MBO HE2 H(C[6]C[6]2) +MBO HE3 H(C[6]C[6]2) +MBO HE5 H(C[6]C[6]2) +MBO HE6 H(C[6]C[6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MBO HG CE1 single 2.295 0.020 2.295 0.020 -MBO CE1 CE2 single 1.390 0.020 1.390 0.020 -MBO CE1 CE6 double 1.390 0.020 1.390 0.020 -MBO CE2 CE3 double 1.390 0.020 1.390 0.020 -MBO HE2 CE2 single 1.082 0.013 0.975 0.010 -MBO CE3 CE4 single 1.390 0.020 1.390 0.020 -MBO HE3 CE3 single 1.082 0.013 0.975 0.010 -MBO CE5 CE4 double 1.390 0.020 1.390 0.020 -MBO CE4 CZ single 1.500 0.020 1.500 0.020 -MBO CE6 CE5 single 1.390 0.020 1.390 0.020 -MBO HE5 CE5 single 1.082 0.013 0.975 0.010 -MBO HE6 CE6 single 1.082 0.013 0.975 0.010 -MBO OZ1 CZ deloc 1.250 0.020 1.250 0.020 -MBO CZ OZ2 deloc 1.250 0.020 1.250 0.020 +MBO HG CE1 SING n 2.08 0.03 2.08 0.03 +MBO CE1 CE2 DOUBLE n 1.376 0.0116 1.376 0.0116 +MBO CE1 CE6 SINGLE n 1.376 0.0116 1.376 0.0116 +MBO CE2 CE3 SINGLE n 1.377 0.0182 1.377 0.0182 +MBO CE3 CE4 DOUBLE n 1.390 0.0184 1.390 0.0184 +MBO CE4 CE5 SINGLE n 1.390 0.0184 1.390 0.0184 +MBO CE4 CZ SINGLE n 1.510 0.0127 1.510 0.0127 +MBO CE5 CE6 DOUBLE n 1.377 0.0182 1.377 0.0182 +MBO CZ OZ1 DOUBLE n 1.247 0.0168 1.247 0.0168 +MBO CZ OZ2 SINGLE n 1.247 0.0168 1.247 0.0168 +MBO CE2 HE2 SINGLE n 1.085 0.0150 0.939 0.0200 +MBO CE3 HE3 SINGLE n 1.085 0.0150 0.947 0.0200 +MBO CE5 HE5 SINGLE n 1.085 0.0150 0.947 0.0200 +MBO CE6 HE6 SINGLE n 1.085 0.0150 0.939 0.0200 loop_ _chem_comp_angle.comp_id @@ -87,27 +108,25 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MBO OZ2 CZ OZ1 123.000 3.000 -MBO OZ2 CZ CE4 120.000 3.000 -MBO OZ1 CZ CE4 120.000 3.000 -MBO CZ CE4 CE3 120.000 3.000 -MBO CZ CE4 CE5 120.000 3.000 -MBO CE3 CE4 CE5 120.000 3.000 -MBO CE4 CE3 HE3 120.000 3.000 -MBO CE4 CE3 CE2 120.000 3.000 -MBO HE3 CE3 CE2 120.000 3.000 -MBO CE3 CE2 HE2 120.000 3.000 -MBO CE3 CE2 CE1 120.000 3.000 -MBO HE2 CE2 CE1 120.000 3.000 -MBO CE4 CE5 HE5 120.000 3.000 -MBO CE4 CE5 CE6 120.000 3.000 -MBO HE5 CE5 CE6 120.000 3.000 -MBO CE5 CE6 HE6 120.000 3.000 -MBO CE5 CE6 CE1 120.000 3.000 -MBO HE6 CE6 CE1 120.000 3.000 -MBO CE6 CE1 HG 120.000 3.000 -MBO CE6 CE1 CE2 120.000 3.000 -MBO HG CE1 CE2 120.000 3.000 +MBO CE2 CE1 CE6 119.635 3.00 +MBO CE1 CE2 CE3 120.427 2.99 +MBO CE1 CE2 HE2 120.416 3.00 +MBO CE3 CE2 HE2 119.156 3.00 +MBO CE2 CE3 CE4 120.564 1.74 +MBO CE2 CE3 HE3 119.418 3.00 +MBO CE4 CE3 HE3 120.018 1.50 +MBO CE3 CE4 CE5 118.382 2.26 +MBO CE3 CE4 CZ 120.809 2.27 +MBO CE5 CE4 CZ 120.809 2.27 +MBO CE4 CE5 CE6 120.564 1.74 +MBO CE4 CE5 HE5 120.018 1.50 +MBO CE6 CE5 HE5 119.418 3.00 +MBO CE1 CE6 CE5 120.427 2.99 +MBO CE1 CE6 HE6 120.416 3.00 +MBO CE5 CE6 HE6 119.156 3.00 +MBO CE4 CZ OZ1 117.162 3.00 +MBO CE4 CZ OZ2 117.162 3.00 +MBO OZ1 CZ OZ2 125.677 2.04 loop_ _chem_comp_tor.comp_id @@ -119,13 +138,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MBO var_1 OZ2 CZ CE4 CE5 -0.238 20.000 1 -MBO CONST_1 CZ CE4 CE3 CE2 180.000 0.000 0 -MBO CONST_2 CE4 CE3 CE2 CE1 0.000 0.000 0 -MBO CONST_3 CZ CE4 CE5 CE6 180.000 0.000 0 -MBO CONST_4 CE4 CE5 CE6 CE1 0.000 0.000 0 -MBO CONST_5 CE5 CE6 CE1 HG 180.000 0.000 0 -MBO CONST_6 CE6 CE1 CE2 CE3 0.000 0.000 0 +MBO other_tor_1 CE6 CE1 CE2 CE3 0.000 20.0 1 +MBO other_tor_3 CE2 CE1 CE6 CE5 0.000 20.0 1 +MBO sp2_sp2_1 CE1 CE2 CE3 CE4 0.000 5.0 1 +MBO sp2_sp2_4 HE2 CE2 CE3 HE3 0.000 5.0 1 +MBO sp2_sp2_5 CE2 CE3 CE4 CE5 0.000 5.0 1 +MBO sp2_sp2_8 HE3 CE3 CE4 CZ 0.000 5.0 1 +MBO sp2_sp2_9 CE3 CE4 CE5 CE6 0.000 5.0 1 +MBO sp2_sp2_12 CZ CE4 CE5 HE5 0.000 5.0 1 +MBO sp2_sp2_17 CE3 CE4 CZ OZ1 180.000 5.0 2 +MBO sp2_sp2_20 CE5 CE4 CZ OZ2 180.000 5.0 2 +MBO sp2_sp2_13 CE4 CE5 CE6 CE1 0.000 5.0 1 +MBO sp2_sp2_16 HE5 CE5 CE6 HE6 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -133,18 +157,55 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd MBO plan-1 CE1 0.020 -MBO plan-1 HG 0.020 MBO plan-1 CE2 0.020 -MBO plan-1 CE6 0.020 MBO plan-1 CE3 0.020 -MBO plan-1 CE4 0.020 -MBO plan-1 CE5 0.020 MBO plan-1 HE2 0.020 -MBO plan-1 HE3 0.020 -MBO plan-1 CZ 0.020 -MBO plan-1 HE5 0.020 -MBO plan-1 HE6 0.020 -MBO plan-2 CZ 0.020 +MBO plan-2 CE2 0.020 +MBO plan-2 CE3 0.020 MBO plan-2 CE4 0.020 -MBO plan-2 OZ1 0.020 -MBO plan-2 OZ2 0.020 +MBO plan-2 HE3 0.020 +MBO plan-3 CE3 0.020 +MBO plan-3 CE4 0.020 +MBO plan-3 CE5 0.020 +MBO plan-3 CZ 0.020 +MBO plan-4 CE4 0.020 +MBO plan-4 CE5 0.020 +MBO plan-4 CE6 0.020 +MBO plan-4 HE5 0.020 +MBO plan-5 CE1 0.020 +MBO plan-5 CE5 0.020 +MBO plan-5 CE6 0.020 +MBO plan-5 HE6 0.020 +MBO plan-6 CE4 0.020 +MBO plan-6 CZ 0.020 +MBO plan-6 OZ1 0.020 +MBO plan-6 OZ2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MBO ring-1 CE1 NO +MBO ring-1 CE2 NO +MBO ring-1 CE3 NO +MBO ring-1 CE4 NO +MBO ring-1 CE5 NO +MBO ring-1 CE6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MBO acedrg 287 "dictionary generator" +MBO acedrg_database 12 "data source" +MBO rdkit 2019.09.1 "Chemoinformatics tool" +MBO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MBO servalcat 0.4.62 'optimization tool' diff --git a/m/MD9.cif b/m/MD9.cif new file mode 100644 index 0000000000..146fe84bf2 --- /dev/null +++ b/m/MD9.cif @@ -0,0 +1,550 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MD9 MD9 "Magnesium deuteroporphyrin IX" NON-POLYMER 64 38 . + +data_comp_MD9 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MD9 MG MG MG MG 2.00 5.256 -23.990 19.345 +MD9 CMB CMB C CH3 0 1.144 -21.485 16.347 +MD9 CMC CMC C CH3 0 2.308 -28.859 19.320 +MD9 CMA CMA C CH3 0 5.501 -18.483 18.056 +MD9 CMD CMD C CH3 0 9.609 -26.661 21.787 +MD9 CAA CAA C CH2 0 7.938 -19.072 19.941 +MD9 CBA CBA C CH2 0 7.544 -18.368 21.238 +MD9 CGA CGA C C 0 7.803 -19.174 22.507 +MD9 O1A O1A O O 0 8.961 -19.170 22.977 +MD9 CAD CAD C CH2 0 10.295 -23.601 21.820 +MD9 CBD CBD C CH2 0 10.247 -23.221 23.297 +MD9 CGD CGD C C 0 11.482 -22.478 23.802 +MD9 O1D O1D O O 0 11.441 -21.230 23.837 +MD9 C2A C2A C CR5 0 6.930 -20.081 19.450 +MD9 C3A C3A C CR5 0 5.863 -19.830 18.630 +MD9 C4A C4A C CR5 0 5.204 -21.020 18.430 +MD9 NA NA N NRD5 0 5.842 -21.994 19.134 +MD9 C1A C1A C CR5 0 6.900 -21.429 19.763 +MD9 CHB CHB C C1 0 4.037 -21.268 17.676 +MD9 C1B C1B C CR5 0 3.192 -22.389 17.686 +MD9 C2B C2B C CR5 0 1.929 -22.503 17.129 +MD9 C3B C3B C CR15 0 1.467 -23.758 17.395 +MD9 C4B C4B C CR5 0 2.447 -24.396 18.132 +MD9 NB NB N NRD5 -1 3.503 -23.556 18.308 +MD9 CHC CHC C C1 0 2.374 -25.745 18.610 +MD9 C1C C1C C CR5 0 3.404 -26.500 19.187 +MD9 C2C C2C C CR5 0 3.408 -27.847 19.496 +MD9 C3C C3C C CR15 0 4.628 -28.148 20.024 +MD9 C4C C4C C CR5 0 5.368 -26.977 20.019 +MD9 NC NC N NRD5 0 4.614 -25.970 19.511 +MD9 CHD CHD C C1 0 6.710 -26.851 20.506 +MD9 C1D C1D C CR5 0 7.466 -25.684 20.730 +MD9 C2D C2D C CR5 0 8.718 -25.555 21.281 +MD9 C3D C3D C CR5 0 9.024 -24.221 21.299 +MD9 C4D C4D C CR5 0 7.942 -23.543 20.767 +MD9 ND ND N NRD5 -1 7.001 -24.448 20.405 +MD9 CHA CHA C C1 0 7.802 -22.156 20.566 +MD9 O2D O2D O OC -1 12.470 -23.156 24.153 +MD9 O2A O2A O OC -1 6.845 -19.796 23.013 +MD9 H1 H1 H H 0 0.480 -21.935 15.800 +MD9 H2 H2 H H 0 1.745 -20.981 15.774 +MD9 H3 H3 H H 0 0.699 -20.878 16.961 +MD9 H4 H4 H H 0 2.690 -29.750 19.277 +MD9 H5 H5 H H 0 1.826 -28.676 18.497 +MD9 H6 H6 H H 0 1.695 -28.806 20.071 +MD9 H7 H7 H H 0 4.881 -18.587 17.319 +MD9 H8 H8 H H 0 6.300 -18.040 17.726 +MD9 H9 H9 H H 0 5.092 -17.936 18.745 +MD9 H10 H10 H H 0 10.511 -26.536 21.451 +MD9 H11 H11 H H 0 9.280 -27.522 21.486 +MD9 H12 H12 H H 0 9.624 -26.646 22.758 +MD9 H13 H13 H H 0 8.803 -19.517 20.079 +MD9 H14 H14 H H 0 8.092 -18.393 19.249 +MD9 H15 H15 H H 0 6.585 -18.146 21.198 +MD9 H16 H16 H H 0 8.041 -17.519 21.300 +MD9 H17 H17 H H 0 11.048 -24.215 21.677 +MD9 H18 H18 H H 0 10.500 -22.794 21.298 +MD9 H19 H19 H H 0 10.135 -24.040 23.832 +MD9 H20 H20 H H 0 9.456 -22.655 23.453 +MD9 H21 H21 H H 0 3.734 -20.553 17.136 +MD9 H22 H22 H H 0 0.626 -24.111 17.123 +MD9 H23 H23 H H 0 1.542 -26.173 18.459 +MD9 H24 H24 H H 0 4.906 -29.005 20.330 +MD9 H25 H25 H H 0 7.101 -27.680 20.744 +MD9 H26 H26 H H 0 8.464 -21.632 20.994 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MD9 CMB C(C[5a]C[5a]2)(H)3 +MD9 CMC C(C[5a]C[5a]2)(H)3 +MD9 CMA C(C[5a]C[5a]2)(H)3 +MD9 CMD C(C[5a]C[5a]2)(H)3 +MD9 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +MD9 CBA C(CC[5a]HH)(COO)(H)2 +MD9 CGA C(CCHH)(O)2 +MD9 O1A O(CCO) +MD9 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +MD9 CBD C(CC[5a]HH)(COO)(H)2 +MD9 CGD C(CCHH)(O)2 +MD9 O1D O(CCO) +MD9 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MD9 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MD9 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +MD9 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 CHB C(C[5a]C[5a]N[5a])2(H) +MD9 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +MD9 C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +MD9 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +MD9 C4B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 NB N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +MD9 CHC C(C[5a]C[5a]N[5a])2(H) +MD9 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +MD9 C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +MD9 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +MD9 C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 NC N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +MD9 CHD C(C[5a]C[5a]N[5a])2(H) +MD9 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MD9 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MD9 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MD9 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +MD9 CHA C(C[5a]C[5a]N[5a])2(H) +MD9 O2D O(CCO) +MD9 O2A O(CCO) +MD9 H1 H(CC[5a]HH) +MD9 H2 H(CC[5a]HH) +MD9 H3 H(CC[5a]HH) +MD9 H4 H(CC[5a]HH) +MD9 H5 H(CC[5a]HH) +MD9 H6 H(CC[5a]HH) +MD9 H7 H(CC[5a]HH) +MD9 H8 H(CC[5a]HH) +MD9 H9 H(CC[5a]HH) +MD9 H10 H(CC[5a]HH) +MD9 H11 H(CC[5a]HH) +MD9 H12 H(CC[5a]HH) +MD9 H13 H(CC[5a]CH) +MD9 H14 H(CC[5a]CH) +MD9 H15 H(CCCH) +MD9 H16 H(CCCH) +MD9 H17 H(CC[5a]CH) +MD9 H18 H(CC[5a]CH) +MD9 H19 H(CCCH) +MD9 H20 H(CCCH) +MD9 H21 H(CC[5a]2) +MD9 H22 H(C[5a]C[5a]2) +MD9 H23 H(CC[5a]2) +MD9 H24 H(C[5a]C[5a]2) +MD9 H25 H(CC[5a]2) +MD9 H26 H(CC[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MD9 NA MG SING n 2.09 0.04 2.09 0.04 +MD9 NB MG SING n 2.09 0.04 2.09 0.04 +MD9 NC MG SING n 2.09 0.04 2.09 0.04 +MD9 ND MG SING n 2.09 0.04 2.09 0.04 +MD9 CMB C2B SINGLE n 1.503 0.0100 1.503 0.0100 +MD9 CMC C2C SINGLE n 1.503 0.0100 1.503 0.0100 +MD9 CMA C3A SINGLE n 1.501 0.0106 1.501 0.0106 +MD9 CMD C2D SINGLE n 1.501 0.0106 1.501 0.0106 +MD9 CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +MD9 CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 +MD9 CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +MD9 CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +MD9 CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +MD9 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +MD9 CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +MD9 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +MD9 CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +MD9 CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +MD9 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +MD9 C2A C1A SINGLE y 1.374 0.0147 1.374 0.0147 +MD9 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +MD9 C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +MD9 C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +MD9 NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +MD9 C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +MD9 CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +MD9 C1B C2B SINGLE y 1.374 0.0200 1.374 0.0200 +MD9 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +MD9 C2B C3B DOUBLE y 1.366 0.0100 1.366 0.0100 +MD9 C3B C4B SINGLE y 1.389 0.0200 1.389 0.0200 +MD9 C4B NB SINGLE y 1.353 0.0200 1.353 0.0200 +MD9 C4B CHC DOUBLE n 1.434 0.0200 1.434 0.0200 +MD9 CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +MD9 C1C C2C SINGLE y 1.374 0.0200 1.374 0.0200 +MD9 C1C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +MD9 C2C C3C DOUBLE y 1.366 0.0100 1.366 0.0100 +MD9 C3C C4C SINGLE y 1.389 0.0200 1.389 0.0200 +MD9 C4C NC SINGLE y 1.353 0.0200 1.353 0.0200 +MD9 C4C CHD DOUBLE n 1.434 0.0200 1.434 0.0200 +MD9 CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +MD9 C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +MD9 C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MD9 C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +MD9 C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +MD9 C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MD9 C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +MD9 CMB H1 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMB H2 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMB H3 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMC H4 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMC H5 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMC H6 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMA H8 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMA H9 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMD H10 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMD H11 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CMD H12 SINGLE n 1.092 0.0100 0.971 0.0135 +MD9 CAA H13 SINGLE n 1.092 0.0100 0.983 0.0149 +MD9 CAA H14 SINGLE n 1.092 0.0100 0.983 0.0149 +MD9 CBA H15 SINGLE n 1.092 0.0100 0.985 0.0125 +MD9 CBA H16 SINGLE n 1.092 0.0100 0.985 0.0125 +MD9 CAD H17 SINGLE n 1.092 0.0100 0.983 0.0149 +MD9 CAD H18 SINGLE n 1.092 0.0100 0.983 0.0149 +MD9 CBD H19 SINGLE n 1.092 0.0100 0.985 0.0125 +MD9 CBD H20 SINGLE n 1.092 0.0100 0.985 0.0125 +MD9 CHB H21 SINGLE n 1.085 0.0150 0.948 0.0107 +MD9 C3B H22 SINGLE n 1.085 0.0150 0.952 0.0200 +MD9 CHC H23 SINGLE n 1.085 0.0150 0.948 0.0107 +MD9 C3C H24 SINGLE n 1.085 0.0150 0.952 0.0200 +MD9 CHD H25 SINGLE n 1.085 0.0150 0.948 0.0107 +MD9 CHA H26 SINGLE n 1.085 0.0150 0.948 0.0107 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MD9 C2B CMB H1 109.464 1.50 +MD9 C2B CMB H2 109.464 1.50 +MD9 C2B CMB H3 109.464 1.50 +MD9 H1 CMB H2 109.322 1.87 +MD9 H1 CMB H3 109.322 1.87 +MD9 H2 CMB H3 109.322 1.87 +MD9 C2C CMC H4 109.464 1.50 +MD9 C2C CMC H5 109.464 1.50 +MD9 C2C CMC H6 109.464 1.50 +MD9 H4 CMC H5 109.322 1.87 +MD9 H4 CMC H6 109.322 1.87 +MD9 H5 CMC H6 109.322 1.87 +MD9 C3A CMA H7 109.572 1.50 +MD9 C3A CMA H8 109.572 1.50 +MD9 C3A CMA H9 109.572 1.50 +MD9 H7 CMA H8 109.322 1.87 +MD9 H7 CMA H9 109.322 1.87 +MD9 H8 CMA H9 109.322 1.87 +MD9 C2D CMD H10 109.572 1.50 +MD9 C2D CMD H11 109.572 1.50 +MD9 C2D CMD H12 109.572 1.50 +MD9 H10 CMD H11 109.322 1.87 +MD9 H10 CMD H12 109.322 1.87 +MD9 H11 CMD H12 109.322 1.87 +MD9 CBA CAA C2A 113.932 3.00 +MD9 CBA CAA H13 108.631 1.50 +MD9 CBA CAA H14 108.631 1.50 +MD9 C2A CAA H13 109.001 1.50 +MD9 C2A CAA H14 109.001 1.50 +MD9 H13 CAA H14 107.419 2.31 +MD9 CAA CBA CGA 114.716 3.00 +MD9 CAA CBA H15 108.790 1.50 +MD9 CAA CBA H16 108.790 1.50 +MD9 CGA CBA H15 108.586 1.50 +MD9 CGA CBA H16 108.586 1.50 +MD9 H15 CBA H16 107.505 1.50 +MD9 CBA CGA O1A 117.968 3.00 +MD9 CBA CGA O2A 117.968 3.00 +MD9 O1A CGA O2A 124.063 1.82 +MD9 CBD CAD C3D 113.932 3.00 +MD9 CBD CAD H17 108.631 1.50 +MD9 CBD CAD H18 108.631 1.50 +MD9 C3D CAD H17 109.001 1.50 +MD9 C3D CAD H18 109.001 1.50 +MD9 H17 CAD H18 107.419 2.31 +MD9 CAD CBD CGD 114.716 3.00 +MD9 CAD CBD H19 108.790 1.50 +MD9 CAD CBD H20 108.790 1.50 +MD9 CGD CBD H19 108.586 1.50 +MD9 CGD CBD H20 108.586 1.50 +MD9 H19 CBD H20 107.505 1.50 +MD9 CBD CGD O1D 117.968 3.00 +MD9 CBD CGD O2D 117.968 3.00 +MD9 O1D CGD O2D 124.063 1.82 +MD9 CAA C2A C3A 125.990 1.50 +MD9 CAA C2A C1A 125.377 3.00 +MD9 C3A C2A C1A 108.632 3.00 +MD9 CMA C3A C2A 124.744 3.00 +MD9 CMA C3A C4A 126.624 1.50 +MD9 C2A C3A C4A 108.632 3.00 +MD9 C3A C4A NA 108.743 1.50 +MD9 C3A C4A CHB 128.506 3.00 +MD9 NA C4A CHB 122.751 3.00 +MD9 C4A NA C1A 105.249 3.00 +MD9 C2A C1A NA 108.743 1.50 +MD9 C2A C1A CHA 128.506 3.00 +MD9 NA C1A CHA 122.751 3.00 +MD9 C4A CHB C1B 124.237 3.00 +MD9 C4A CHB H21 117.882 3.00 +MD9 C1B CHB H21 117.882 3.00 +MD9 CHB C1B C2B 128.314 3.00 +MD9 CHB C1B NB 122.560 3.00 +MD9 C2B C1B NB 109.126 1.50 +MD9 CMB C2B C1B 127.562 1.50 +MD9 CMB C2B C3B 123.836 3.00 +MD9 C1B C2B C3B 108.602 3.00 +MD9 C2B C3B C4B 107.359 3.00 +MD9 C2B C3B H22 125.493 1.50 +MD9 C4B C3B H22 127.148 1.50 +MD9 C3B C4B NB 109.282 2.03 +MD9 C3B C4B CHC 128.453 3.00 +MD9 NB C4B CHC 122.264 3.00 +MD9 C1B NB C4B 105.631 3.00 +MD9 C4B CHC C1C 124.237 3.00 +MD9 C4B CHC H23 117.882 3.00 +MD9 C1C CHC H23 117.882 3.00 +MD9 CHC C1C C2C 128.314 3.00 +MD9 CHC C1C NC 122.560 3.00 +MD9 C2C C1C NC 109.126 1.50 +MD9 CMC C2C C1C 127.562 1.50 +MD9 CMC C2C C3C 123.836 3.00 +MD9 C1C C2C C3C 108.602 3.00 +MD9 C2C C3C C4C 107.359 3.00 +MD9 C2C C3C H24 125.493 1.50 +MD9 C4C C3C H24 127.148 1.50 +MD9 C3C C4C NC 109.282 2.03 +MD9 C3C C4C CHD 128.453 3.00 +MD9 NC C4C CHD 122.264 3.00 +MD9 C1C NC C4C 105.631 3.00 +MD9 C4C CHD C1D 124.237 3.00 +MD9 C4C CHD H25 117.882 3.00 +MD9 C1D CHD H25 117.882 3.00 +MD9 CHD C1D C2D 128.506 3.00 +MD9 CHD C1D ND 122.751 3.00 +MD9 C2D C1D ND 108.743 1.50 +MD9 CMD C2D C1D 126.624 1.50 +MD9 CMD C2D C3D 124.744 3.00 +MD9 C1D C2D C3D 108.632 3.00 +MD9 CAD C3D C2D 125.990 1.50 +MD9 CAD C3D C4D 125.377 3.00 +MD9 C2D C3D C4D 108.632 3.00 +MD9 C3D C4D ND 108.743 1.50 +MD9 C3D C4D CHA 128.506 3.00 +MD9 ND C4D CHA 122.751 3.00 +MD9 C1D ND C4D 105.249 3.00 +MD9 C1A CHA C4D 124.237 3.00 +MD9 C1A CHA H26 117.882 3.00 +MD9 C4D CHA H26 117.882 3.00 +MD9 NB MG NC 90.0 5.0 +MD9 NB MG NA 90.0 5.0 +MD9 NB MG ND 180.0 5.0 +MD9 NC MG NA 180.0 5.0 +MD9 NC MG ND 90.0 5.0 +MD9 NA MG ND 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MD9 sp2_sp3_1 C1B C2B CMB H1 150.000 20.0 6 +MD9 const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 +MD9 const_sp2_sp2_4 CAA C2A C3A CMA 0.000 0.0 1 +MD9 const_55 NA C1A C2A C3A 0.000 0.0 1 +MD9 const_58 CHA C1A C2A CAA 0.000 0.0 1 +MD9 const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 +MD9 const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 +MD9 const_sp2_sp2_9 C3A C4A NA C1A 0.000 0.0 1 +MD9 sp2_sp2_59 C3A C4A CHB C1B 180.000 5.0 2 +MD9 sp2_sp2_62 NA C4A CHB H21 180.000 5.0 2 +MD9 const_11 C2A C1A NA C4A 0.000 0.0 1 +MD9 sp2_sp2_63 C2A C1A CHA C4D 180.000 5.0 2 +MD9 sp2_sp2_66 NA C1A CHA H26 180.000 5.0 2 +MD9 sp2_sp2_67 C2B C1B CHB C4A 180.000 5.0 2 +MD9 sp2_sp2_70 NB C1B CHB H21 180.000 5.0 2 +MD9 const_13 NB C1B C2B C3B 0.000 0.0 1 +MD9 const_16 CHB C1B C2B CMB 0.000 0.0 1 +MD9 const_71 C2B C1B NB C4B 0.000 0.0 1 +MD9 const_17 C1B C2B C3B C4B 0.000 0.0 1 +MD9 const_20 CMB C2B C3B H22 0.000 0.0 1 +MD9 sp2_sp3_7 C1C C2C CMC H4 150.000 20.0 6 +MD9 const_21 C2B C3B C4B NB 0.000 0.0 1 +MD9 const_24 H22 C3B C4B CHC 0.000 0.0 1 +MD9 const_25 C3B C4B NB C1B 0.000 0.0 1 +MD9 sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +MD9 sp2_sp2_76 NB C4B CHC H23 180.000 5.0 2 +MD9 sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +MD9 sp2_sp2_80 NC C1C CHC H23 180.000 5.0 2 +MD9 const_27 NC C1C C2C C3C 0.000 0.0 1 +MD9 const_30 CHC C1C C2C CMC 0.000 0.0 1 +MD9 const_81 C2C C1C NC C4C 0.000 0.0 1 +MD9 const_31 C1C C2C C3C C4C 0.000 0.0 1 +MD9 const_34 CMC C2C C3C H24 0.000 0.0 1 +MD9 const_35 C2C C3C C4C NC 0.000 0.0 1 +MD9 const_38 H24 C3C C4C CHD 0.000 0.0 1 +MD9 const_39 C3C C4C NC C1C 0.000 0.0 1 +MD9 sp2_sp2_83 C3C C4C CHD C1D 180.000 5.0 2 +MD9 sp2_sp2_86 NC C4C CHD H25 180.000 5.0 2 +MD9 sp2_sp2_87 C2D C1D CHD C4C 180.000 5.0 2 +MD9 sp2_sp2_90 ND C1D CHD H25 180.000 5.0 2 +MD9 sp2_sp3_13 C2A C3A CMA H7 150.000 20.0 6 +MD9 const_41 ND C1D C2D C3D 0.000 0.0 1 +MD9 const_44 CHD C1D C2D CMD 0.000 0.0 1 +MD9 const_91 C2D C1D ND C4D 0.000 0.0 1 +MD9 const_45 C1D C2D C3D C4D 0.000 0.0 1 +MD9 const_48 CMD C2D C3D CAD 0.000 0.0 1 +MD9 const_49 C2D C3D C4D ND 0.000 0.0 1 +MD9 const_52 CAD C3D C4D CHA 0.000 0.0 1 +MD9 const_53 C3D C4D ND C1D 0.000 0.0 1 +MD9 sp2_sp2_93 C3D C4D CHA C1A 180.000 5.0 2 +MD9 sp2_sp2_96 ND C4D CHA H26 180.000 5.0 2 +MD9 sp2_sp3_19 C1D C2D CMD H10 150.000 20.0 6 +MD9 sp2_sp3_26 C3A C2A CAA CBA -90.000 20.0 6 +MD9 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +MD9 sp2_sp3_32 O1A CGA CBA CAA 120.000 20.0 6 +MD9 sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +MD9 sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +MD9 sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MD9 plan-1 C1A 0.020 +MD9 plan-1 C2A 0.020 +MD9 plan-1 C3A 0.020 +MD9 plan-1 C4A 0.020 +MD9 plan-1 CAA 0.020 +MD9 plan-1 CHA 0.020 +MD9 plan-1 CHB 0.020 +MD9 plan-1 CMA 0.020 +MD9 plan-1 NA 0.020 +MD9 plan-2 C1B 0.020 +MD9 plan-2 C2B 0.020 +MD9 plan-2 C3B 0.020 +MD9 plan-2 C4B 0.020 +MD9 plan-2 CHB 0.020 +MD9 plan-2 CHC 0.020 +MD9 plan-2 CMB 0.020 +MD9 plan-2 H22 0.020 +MD9 plan-2 NB 0.020 +MD9 plan-3 C1C 0.020 +MD9 plan-3 C2C 0.020 +MD9 plan-3 C3C 0.020 +MD9 plan-3 C4C 0.020 +MD9 plan-3 CHC 0.020 +MD9 plan-3 CHD 0.020 +MD9 plan-3 CMC 0.020 +MD9 plan-3 H24 0.020 +MD9 plan-3 NC 0.020 +MD9 plan-4 C1D 0.020 +MD9 plan-4 C2D 0.020 +MD9 plan-4 C3D 0.020 +MD9 plan-4 C4D 0.020 +MD9 plan-4 CAD 0.020 +MD9 plan-4 CHA 0.020 +MD9 plan-4 CHD 0.020 +MD9 plan-4 CMD 0.020 +MD9 plan-4 ND 0.020 +MD9 plan-5 CBA 0.020 +MD9 plan-5 CGA 0.020 +MD9 plan-5 O1A 0.020 +MD9 plan-5 O2A 0.020 +MD9 plan-6 CBD 0.020 +MD9 plan-6 CGD 0.020 +MD9 plan-6 O1D 0.020 +MD9 plan-6 O2D 0.020 +MD9 plan-7 C1B 0.020 +MD9 plan-7 C4A 0.020 +MD9 plan-7 CHB 0.020 +MD9 plan-7 H21 0.020 +MD9 plan-8 C1C 0.020 +MD9 plan-8 C4B 0.020 +MD9 plan-8 CHC 0.020 +MD9 plan-8 H23 0.020 +MD9 plan-9 C1D 0.020 +MD9 plan-9 C4C 0.020 +MD9 plan-9 CHD 0.020 +MD9 plan-9 H25 0.020 +MD9 plan-10 C1A 0.020 +MD9 plan-10 C4D 0.020 +MD9 plan-10 CHA 0.020 +MD9 plan-10 H26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MD9 ring-1 C2A YES +MD9 ring-1 C3A YES +MD9 ring-1 C4A YES +MD9 ring-1 NA YES +MD9 ring-1 C1A YES +MD9 ring-2 C1B YES +MD9 ring-2 C2B YES +MD9 ring-2 C3B YES +MD9 ring-2 C4B YES +MD9 ring-2 NB YES +MD9 ring-3 C1C YES +MD9 ring-3 C2C YES +MD9 ring-3 C3C YES +MD9 ring-3 C4C YES +MD9 ring-3 NC YES +MD9 ring-4 C1D YES +MD9 ring-4 C2D YES +MD9 ring-4 C3D YES +MD9 ring-4 C4D YES +MD9 ring-4 ND YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MD9 acedrg 290 "dictionary generator" +MD9 acedrg_database 12 "data source" +MD9 rdkit 2019.09.1 "Chemoinformatics tool" +MD9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MD9 servalcat 0.4.62 'optimization tool' diff --git a/m/ME3.cif b/m/ME3.cif index 3252a425aa..6b2477fd1d 100644 --- a/m/ME3.cif +++ b/m/ME3.cif @@ -7,72 +7,73 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ME3 ME3 'RUTHENIUM-PYRIDOCARBAZOLE-3 ' NON-POLYMER 54 36 . +ME3 ME3 RUTHENIUM-PYRIDOCARBAZOLE-3 NON-POLYMER 52 35 . data_comp_ME3 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ME3 O1 O O 0.000 -23.241 -34.994 4.527 -ME3 C19 C CR5 0.000 -23.446 -35.816 3.649 -ME3 N2 N NR15 0.000 -23.879 -37.127 3.808 -ME3 HB H H 0.000 -24.075 -37.568 4.729 -ME3 C20 C CR5 0.000 -24.019 -37.781 2.584 -ME3 O2 O O 0.000 -24.395 -38.914 2.456 -ME3 C18 C CR56 0.000 -23.308 -35.648 2.168 -ME3 C21 C CR56 0.000 -23.653 -36.841 1.535 -ME3 C22 C CR66 0.000 -23.649 -37.033 0.092 -ME3 C3 C CR66 0.000 -23.264 -35.920 -0.680 -ME3 N3 N NR6 0.000 -23.193 -35.915 -2.063 -ME3 C2 C CR16 0.000 -23.533 -37.048 -2.734 -ME3 H2 H H 0.000 -23.494 -37.062 -3.816 -ME3 C1 C CR16 0.000 -23.935 -38.204 -2.035 -ME3 HA H H 0.000 -24.194 -39.099 -2.587 -ME3 C23 C CR16 0.000 -24.004 -38.211 -0.649 -ME3 H23 H H 0.000 -24.325 -39.104 -0.127 -ME3 C17 C CR56 0.000 -22.901 -34.544 1.407 -ME3 C10 C CR56 0.000 -22.898 -34.729 -0.003 -ME3 C16 C CR56 0.000 -22.479 -33.208 1.567 -ME3 C15 C CR16 0.000 -22.262 -32.412 2.676 -ME3 H15 H H 0.000 -22.428 -32.796 3.675 -ME3 C14 C CR6 0.000 -21.831 -31.123 2.481 -ME3 O6 O OH1 0.000 -21.617 -30.336 3.578 -ME3 H6 H H 0.000 -21.566 -30.891 4.369 -ME3 C13 C CR16 0.000 -21.608 -30.599 1.195 -ME3 H13 H H 0.000 -21.257 -29.581 1.084 -ME3 C12 C CR16 0.000 -21.835 -31.378 0.061 -ME3 H12 H H 0.000 -21.691 -30.976 -0.934 -ME3 C11 C CR56 0.000 -22.252 -32.687 0.255 -ME3 N1 N NR5 0.000 -22.537 -33.649 -0.668 -ME3 RU1 RU RU 0.000 -22.598 -34.007 -2.749 -ME3 C7 C CH1 0.000 -22.387 -32.677 -4.465 -ME3 H7 H H 0.000 -21.436 -32.394 -4.937 -ME3 C8 C CH1 0.000 -23.028 -31.965 -3.435 -ME3 H8C1 H H 0.000 -22.677 -31.033 -2.970 -ME3 C9 C CH1 0.000 -24.281 -32.592 -3.220 -ME3 H9C1 H H 0.000 -25.042 -32.254 -2.503 -ME3 C5 C CH1 0.000 -24.405 -33.720 -4.070 -ME3 H5C1 H H 0.000 -25.272 -34.388 -4.169 -ME3 C4 C C1 0.000 -20.789 -34.373 -2.766 -ME3 H4C1 H H 0.000 -20.807 -34.881 -1.816 -ME3 O3 O O 0.000 -19.694 -34.522 -2.911 -ME3 C6 C CT 0.000 -23.193 -33.734 -4.856 -ME3 C24 C C 0.000 -22.673 -34.587 -5.938 -ME3 O5 O O -0.500 -21.620 -34.240 -6.518 -ME3 O4 O O2 -0.500 -23.258 -35.654 -6.227 -ME3 C25 C CH2 0.000 -22.424 -36.694 -6.841 -ME3 H251 H H 0.000 -21.560 -36.846 -6.191 -ME3 H252 H H 0.000 -22.088 -36.313 -7.808 -ME3 C26 C CH3 0.000 -23.157 -38.029 -7.041 -ME3 H263 H H 0.000 -22.568 -38.822 -6.655 -ME3 H262 H H 0.000 -24.088 -38.006 -6.533 -ME3 H261 H H 0.000 -23.328 -38.192 -8.075 +ME3 RU1 RU1 RU RU 4.00 -22.603 -34.073 -2.768 +ME3 O5 O5 O O 0 -21.782 -33.971 -6.981 +ME3 C24 C24 C C 0 -22.207 -34.431 -5.947 +ME3 O4 O4 O O 0 -22.130 -35.728 -5.629 +ME3 C25 C25 C CH2 0 -22.915 -36.672 -6.417 +ME3 C26 C26 C CH3 0 -22.233 -37.995 -6.348 +ME3 C6 C6 C CR5 -1 -22.822 -33.635 -4.890 +ME3 C7 C7 C CR15 0 -22.187 -32.558 -4.255 +ME3 C8 C8 C CR15 0 -23.076 -32.018 -3.305 +ME3 C9 C9 C CR15 0 -24.270 -32.767 -3.366 +ME3 C5 C5 C CR15 0 -24.106 -33.761 -4.348 +ME3 C4 C4 C C -2 -20.724 -34.593 -2.580 +ME3 O3 O3 O O 0 -19.370 -34.977 -2.442 +ME3 N1 N1 N NRD5 -1 -22.488 -33.597 -0.809 +ME3 C10 C10 C CR56 0 -22.897 -34.732 -0.157 +ME3 C3 C3 C CR66 0 -23.344 -35.939 -0.767 +ME3 N3 N3 N NRD6 0 -23.379 -36.013 -2.127 +ME3 C22 C22 C CR66 0 -23.735 -37.022 0.041 +ME3 C23 C23 C CR16 0 -24.173 -38.203 -0.591 +ME3 C1 C1 C CR16 0 -24.209 -38.270 -1.958 +ME3 C2 C2 C CR16 0 -23.801 -37.142 -2.680 +ME3 C21 C21 C CR56 0 -23.663 -36.857 1.461 +ME3 C20 C20 C CR5 0 -23.992 -37.780 2.581 +ME3 O2 O2 O O 0 -24.422 -38.920 2.538 +ME3 N2 N2 N NR15 0 -23.715 -37.101 3.755 +ME3 C19 C19 C CR5 0 -23.267 -35.819 3.509 +ME3 O1 O1 O O 0 -22.980 -35.025 4.388 +ME3 C18 C18 C CR56 0 -23.216 -35.649 2.029 +ME3 C17 C17 C CR56 0 -22.830 -34.577 1.212 +ME3 C16 C16 C CR56 0 -22.337 -33.239 1.453 +ME3 C11 C11 C CR56 0 -22.136 -32.665 0.177 +ME3 C12 C12 C CR16 0 -21.661 -31.368 0.037 +ME3 C13 C13 C CR16 0 -21.386 -30.648 1.175 +ME3 C14 C14 C CR6 0 -21.578 -31.201 2.446 +ME3 O6 O6 O OH1 0 -21.272 -30.396 3.514 +ME3 C15 C15 C CR16 0 -22.051 -32.491 2.594 +ME3 H251 H251 H H 0 -22.975 -36.375 -7.352 +ME3 H252 H252 H H 0 -23.823 -36.742 -6.053 +ME3 H261 H261 H H 0 -22.758 -38.656 -6.829 +ME3 H262 H262 H H 0 -22.144 -38.266 -5.420 +ME3 H263 H263 H H 0 -21.352 -37.927 -6.751 +ME3 H7 H7 H H 0 -21.312 -32.256 -4.436 +ME3 H8C1 H8C1 H H 0 -22.905 -31.290 -2.734 +ME3 H9C1 H9C1 H H 0 -25.038 -32.629 -2.840 +ME3 H5C1 H5C1 H H 0 -24.745 -34.407 -4.602 +ME3 H23 H23 H H 0 -24.440 -38.940 -0.072 +ME3 HA HA H H 0 -24.498 -39.049 -2.400 +ME3 H2 H2 H H 0 -23.826 -37.186 -3.616 +ME3 HB HB H H 0 -23.823 -37.447 4.558 +ME3 H12 H12 H H 0 -21.529 -30.992 -0.815 +ME3 H13 H13 H H 0 -21.061 -29.764 1.099 +ME3 H6 H6 H H 0 -21.417 -30.809 4.254 +ME3 H15 H15 H H 0 -22.179 -32.858 3.443 loop_ _chem_comp_tree.comp_id @@ -80,145 +81,202 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ME3 O1 n/a C19 START -ME3 C19 O1 C18 . -ME3 N2 C19 C20 . -ME3 HB N2 . . -ME3 C20 N2 O2 . -ME3 O2 C20 . . -ME3 C18 C19 C17 . -ME3 C21 C18 C22 . -ME3 C22 C21 C3 . -ME3 C3 C22 N3 . -ME3 N3 C3 C2 . -ME3 C2 N3 C1 . -ME3 H2 C2 . . -ME3 C1 C2 C23 . -ME3 HA C1 . . -ME3 C23 C1 H23 . -ME3 H23 C23 . . -ME3 C17 C18 C16 . -ME3 C10 C17 . . -ME3 C16 C17 C15 . -ME3 C15 C16 C14 . -ME3 H15 C15 . . -ME3 C14 C15 C13 . -ME3 O6 C14 H6 . -ME3 H6 O6 . . -ME3 C13 C14 C12 . -ME3 H13 C13 . . -ME3 C12 C13 C11 . -ME3 H12 C12 . . -ME3 C11 C12 N1 . -ME3 N1 C11 RU1 . -ME3 RU1 N1 C6 . -ME3 C7 RU1 H7 . -ME3 H7 C7 . . -ME3 C8 RU1 H8C1 . -ME3 H8C1 C8 . . -ME3 C9 RU1 H9C1 . -ME3 H9C1 C9 . . -ME3 C5 RU1 H5C1 . -ME3 H5C1 C5 . . -ME3 C4 RU1 O3 . -ME3 H4C1 C4 . . -ME3 O3 C4 . . -ME3 C6 RU1 C24 . -ME3 C24 C6 O4 . -ME3 O5 C24 . . -ME3 O4 C24 C25 . -ME3 C25 O4 C26 . -ME3 H251 C25 . . -ME3 H252 C25 . . -ME3 C26 C25 H261 . -ME3 H263 C26 . . -ME3 H262 C26 . . -ME3 H261 C26 . END -ME3 C6 C7 . ADD -ME3 C6 C5 . ADD -ME3 C7 C8 . ADD -ME3 C8 C9 . ADD -ME3 C9 C5 . ADD -ME3 RU1 N3 . ADD -ME3 N1 C10 . ADD -ME3 C10 C3 . ADD -ME3 C22 C23 . ADD -ME3 C21 C20 . ADD -ME3 C16 C11 . ADD +ME3 O1 n/a C19 START +ME3 C19 O1 C18 . +ME3 N2 C19 C20 . +ME3 HB N2 . . +ME3 C20 N2 O2 . +ME3 O2 C20 . . +ME3 C18 C19 C17 . +ME3 C21 C18 C22 . +ME3 C22 C21 C3 . +ME3 C3 C22 N3 . +ME3 N3 C3 C2 . +ME3 C2 N3 C1 . +ME3 H2 C2 . . +ME3 C1 C2 C23 . +ME3 HA C1 . . +ME3 C23 C1 H23 . +ME3 H23 C23 . . +ME3 C17 C18 C16 . +ME3 C10 C17 . . +ME3 C16 C17 C15 . +ME3 C15 C16 C14 . +ME3 H15 C15 . . +ME3 C14 C15 C13 . +ME3 O6 C14 H6 . +ME3 H6 O6 . . +ME3 C13 C14 C12 . +ME3 H13 C13 . . +ME3 C12 C13 C11 . +ME3 H12 C12 . . +ME3 C11 C12 N1 . +ME3 N1 C11 RU1 . +ME3 RU1 N1 C6 . +ME3 C7 RU1 H7 . +ME3 H7 C7 . . +ME3 C8 RU1 H8C1 . +ME3 H8C1 C8 . . +ME3 C9 RU1 H9C1 . +ME3 H9C1 C9 . . +ME3 C5 RU1 H5C1 . +ME3 H5C1 C5 . . +ME3 C4 RU1 O3 . +ME3 H4C1 C4 . . +ME3 O3 C4 . . +ME3 C6 RU1 C24 . +ME3 C24 C6 O4 . +ME3 O5 C24 . . +ME3 O4 C24 C25 . +ME3 C25 O4 C26 . +ME3 H251 C25 . . +ME3 H252 C25 . . +ME3 C26 C25 H261 . +ME3 H263 C26 . . +ME3 H262 C26 . . +ME3 H261 C26 . END +ME3 C6 C7 . ADD +ME3 C6 C5 . ADD +ME3 C7 C8 . ADD +ME3 C8 C9 . ADD +ME3 C9 C5 . ADD +ME3 RU1 N3 . ADD +ME3 N1 C10 . ADD +ME3 C10 C3 . ADD +ME3 C22 C23 . ADD +ME3 C21 C20 . ADD +ME3 C16 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ME3 O5 O(CC[5a]O) +ME3 C24 C(C[5a]C[5a]2)(OC)(O) +ME3 O4 O(CC[5a]O)(CCHH) +ME3 C25 C(CH3)(OC)(H)2 +ME3 C26 C(CHHO)(H)3 +ME3 C6 C[5a](C[5a]C[5a]H)2(COO){2|H<1>} +ME3 C7 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +ME3 C8 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +ME3 C9 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +ME3 C5 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +ME3 C4 C(O) +ME3 O3 O(C) +ME3 N1 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +ME3 C10 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +ME3 C3 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +ME3 N3 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +ME3 C22 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +ME3 C23 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +ME3 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +ME3 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +ME3 C21 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +ME3 C20 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +ME3 O2 O(C[5]C[5,6a]N[5]) +ME3 N2 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +ME3 C19 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +ME3 O1 O(C[5]C[5,6a]N[5]) +ME3 C18 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +ME3 C17 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +ME3 C16 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +ME3 C11 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +ME3 C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +ME3 C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +ME3 C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} +ME3 O6 O(C[6a]C[6a]2)(H) +ME3 C15 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +ME3 H251 H(CCHO) +ME3 H252 H(CCHO) +ME3 H261 H(CCHH) +ME3 H262 H(CCHH) +ME3 H263 H(CCHH) +ME3 H7 H(C[5a]C[5a]2) +ME3 H8C1 H(C[5a]C[5a]2) +ME3 H9C1 H(C[5a]C[5a]2) +ME3 H5C1 H(C[5a]C[5a]2) +ME3 H23 H(C[6a]C[6a,6a]C[6a]) +ME3 HA H(C[6a]C[6a]2) +ME3 H2 H(C[6a]C[6a]N[6a]) +ME3 HB H(N[5]C[5]2) +ME3 H12 H(C[6a]C[5a,6a]C[6a]) +ME3 H13 H(C[6a]C[6a]2) +ME3 H6 H(OC[6a]) +ME3 H15 H(C[6a]C[5a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ME3 O5 C24 deloc 1.220 0.020 1.220 0.020 -ME3 O4 C24 deloc 1.454 0.020 1.454 0.020 -ME3 C24 C6 single 1.507 0.020 1.507 0.020 -ME3 C25 O4 single 1.426 0.020 1.426 0.020 -ME3 C26 C25 single 1.513 0.020 1.513 0.020 -ME3 H251 C25 single 1.089 0.010 0.989 0.005 -ME3 H252 C25 single 1.089 0.010 0.989 0.005 -ME3 H261 C26 single 1.089 0.010 0.989 0.005 -ME3 H262 C26 single 1.089 0.010 0.989 0.005 -ME3 H263 C26 single 1.089 0.010 0.989 0.005 -ME3 C6 C7 single 1.524 0.020 1.524 0.020 -ME3 C6 C5 single 1.524 0.020 1.524 0.020 -ME3 C6 RU1 single 2.206 0.020 2.206 0.020 -ME3 C7 C8 single 1.524 0.020 1.524 0.020 -ME3 C7 RU1 single 2.181 0.020 2.181 0.020 -ME3 H7 C7 single 1.089 0.010 0.989 0.005 -ME3 C8 C9 single 1.524 0.020 1.524 0.020 -ME3 C8 RU1 single 2.197 0.020 2.197 0.020 -ME3 H8C1 C8 single 1.089 0.010 0.989 0.005 -ME3 C9 C5 single 1.524 0.020 1.524 0.020 -ME3 C9 RU1 single 2.249 0.020 2.249 0.020 -ME3 H9C1 C9 single 1.089 0.010 0.989 0.005 -ME3 C5 RU1 single 2.257 0.020 2.257 0.020 -ME3 H5C1 C5 single 1.089 0.010 0.989 0.005 -ME3 C4 RU1 single 1.846 0.020 1.846 0.020 -ME3 RU1 N1 single 2.112 0.020 2.112 0.020 -ME3 RU1 N3 single 2.113 0.020 2.113 0.020 -ME3 O3 C4 triple 1.220 0.020 1.220 0.020 -ME3 H4C1 C4 single 1.082 0.013 0.975 0.010 -ME3 N1 C10 single 1.337 0.020 1.337 0.020 -ME3 N1 C11 single 1.337 0.020 1.337 0.020 -ME3 C10 C3 single 1.390 0.020 1.390 0.020 -ME3 C10 C17 double 1.490 0.020 1.490 0.020 -ME3 N3 C3 single 1.410 0.020 1.410 0.020 -ME3 C3 C22 double 1.490 0.020 1.490 0.020 -ME3 C2 N3 double 1.337 0.020 1.337 0.020 -ME3 C22 C23 single 1.390 0.020 1.390 0.020 -ME3 C22 C21 single 1.390 0.020 1.390 0.020 -ME3 C23 C1 double 1.390 0.020 1.390 0.020 -ME3 H23 C23 single 1.082 0.013 0.975 0.010 -ME3 C1 C2 single 1.390 0.020 1.390 0.020 -ME3 HA C1 single 1.082 0.013 0.975 0.010 -ME3 H2 C2 single 1.082 0.013 0.975 0.010 -ME3 C21 C20 single 1.490 0.020 1.490 0.020 -ME3 C21 C18 double 1.490 0.020 1.490 0.020 -ME3 O2 C20 double 1.285 0.020 1.285 0.020 -ME3 C20 N2 single 1.340 0.020 1.340 0.020 -ME3 N2 C19 single 1.340 0.020 1.340 0.020 -ME3 HB N2 single 1.016 0.010 0.899 0.007 -ME3 C19 O1 double 1.285 0.020 1.285 0.020 -ME3 C18 C19 single 1.490 0.020 1.490 0.020 -ME3 C17 C18 single 1.490 0.020 1.490 0.020 -ME3 C16 C17 single 1.490 0.020 1.490 0.020 -ME3 C16 C11 single 1.490 0.020 1.490 0.020 -ME3 C15 C16 double 1.390 0.020 1.390 0.020 -ME3 C11 C12 double 1.390 0.020 1.390 0.020 -ME3 C12 C13 single 1.390 0.020 1.390 0.020 -ME3 H12 C12 single 1.082 0.013 0.975 0.010 -ME3 C13 C14 double 1.390 0.020 1.390 0.020 -ME3 H13 C13 single 1.082 0.013 0.975 0.010 -ME3 O6 C14 single 1.362 0.020 1.362 0.020 -ME3 C14 C15 single 1.390 0.020 1.390 0.020 -ME3 H6 O6 single 0.970 0.012 0.839 0.014 -ME3 H15 C15 single 1.082 0.013 0.975 0.010 +ME3 C6 RU1 SING n 2.19 0.03 2.19 0.03 +ME3 C7 RU1 SING n 2.17 0.02 2.17 0.02 +ME3 C8 RU1 SING n 2.19 0.03 2.19 0.03 +ME3 C9 RU1 SING n 2.22 0.05 2.22 0.05 +ME3 C5 RU1 SING n 2.22 0.05 2.22 0.05 +ME3 RU1 C4 SING n 1.96 0.11 1.96 0.11 +ME3 RU1 N1 SING n 2.08 0.1 2.08 0.1 +ME3 RU1 N3 SING n 2.08 0.1 2.08 0.1 +ME3 O5 C24 DOUBLE n 1.206 0.0125 1.206 0.0125 +ME3 C24 O4 SINGLE n 1.334 0.0125 1.334 0.0125 +ME3 C24 C6 SINGLE n 1.459 0.0100 1.459 0.0100 +ME3 O4 C25 SINGLE n 1.455 0.0118 1.455 0.0118 +ME3 C25 C26 SINGLE n 1.490 0.0200 1.490 0.0200 +ME3 C6 C7 SINGLE y 1.391 0.0160 1.391 0.0160 +ME3 C6 C5 SINGLE y 1.391 0.0160 1.391 0.0160 +ME3 C7 C8 DOUBLE y 1.404 0.0200 1.404 0.0200 +ME3 C8 C9 SINGLE y 1.411 0.0182 1.411 0.0182 +ME3 C9 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +ME3 C4 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +ME3 N1 C10 SINGLE y 1.371 0.0100 1.371 0.0100 +ME3 N1 C11 SINGLE y 1.409 0.0187 1.409 0.0187 +ME3 C10 C3 DOUBLE y 1.426 0.0134 1.426 0.0134 +ME3 C10 C17 SINGLE y 1.376 0.0100 1.376 0.0100 +ME3 C3 N3 SINGLE y 1.360 0.0100 1.360 0.0100 +ME3 C3 C22 SINGLE y 1.406 0.0111 1.406 0.0111 +ME3 N3 C2 DOUBLE y 1.325 0.0100 1.325 0.0100 +ME3 C22 C23 SINGLE y 1.410 0.0109 1.410 0.0109 +ME3 C22 C21 DOUBLE y 1.426 0.0181 1.426 0.0181 +ME3 C23 C1 DOUBLE y 1.371 0.0100 1.371 0.0100 +ME3 C1 C2 SINGLE y 1.402 0.0103 1.402 0.0103 +ME3 C21 C20 SINGLE n 1.486 0.0129 1.486 0.0129 +ME3 C21 C18 SINGLE y 1.401 0.0200 1.401 0.0200 +ME3 C20 O2 DOUBLE n 1.219 0.0100 1.219 0.0100 +ME3 C20 N2 SINGLE n 1.386 0.0106 1.386 0.0106 +ME3 N2 C19 SINGLE n 1.382 0.0147 1.382 0.0147 +ME3 C19 O1 DOUBLE n 1.220 0.0100 1.220 0.0100 +ME3 C19 C18 SINGLE n 1.483 0.0172 1.483 0.0172 +ME3 C18 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 +ME3 C17 C16 SINGLE y 1.443 0.0100 1.443 0.0100 +ME3 C16 C11 DOUBLE y 1.416 0.0120 1.416 0.0120 +ME3 C16 C15 SINGLE y 1.389 0.0200 1.389 0.0200 +ME3 C11 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +ME3 C12 C13 DOUBLE y 1.375 0.0100 1.375 0.0100 +ME3 C13 C14 SINGLE y 1.401 0.0100 1.401 0.0100 +ME3 C14 O6 SINGLE n 1.369 0.0100 1.369 0.0100 +ME3 C14 C15 DOUBLE y 1.376 0.0157 1.376 0.0157 +ME3 C25 H251 SINGLE n 1.092 0.0100 0.981 0.0200 +ME3 C25 H252 SINGLE n 1.092 0.0100 0.981 0.0200 +ME3 C26 H261 SINGLE n 1.092 0.0100 0.971 0.0156 +ME3 C26 H262 SINGLE n 1.092 0.0100 0.971 0.0156 +ME3 C26 H263 SINGLE n 1.092 0.0100 0.971 0.0156 +ME3 C7 H7 SINGLE n 1.085 0.0150 0.943 0.0157 +ME3 C8 H8C1 SINGLE n 1.085 0.0150 0.941 0.0156 +ME3 C9 H9C1 SINGLE n 1.085 0.0150 0.941 0.0156 +ME3 C5 H5C1 SINGLE n 1.085 0.0150 0.943 0.0157 +ME3 C23 H23 SINGLE n 1.085 0.0150 0.941 0.0100 +ME3 C1 HA SINGLE n 1.085 0.0150 0.941 0.0183 +ME3 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +ME3 N2 HB SINGLE n 1.013 0.0120 0.881 0.0200 +ME3 C12 H12 SINGLE n 1.085 0.0150 0.941 0.0169 +ME3 C13 H13 SINGLE n 1.085 0.0150 0.945 0.0140 +ME3 O6 H6 SINGLE n 0.966 0.0059 0.858 0.0200 +ME3 C15 H15 SINGLE n 1.085 0.0150 0.939 0.0173 loop_ _chem_comp_angle.comp_id @@ -227,144 +285,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ME3 O1 C19 N2 108.000 3.000 -ME3 O1 C19 C18 108.000 3.000 -ME3 N2 C19 C18 108.000 3.000 -ME3 C19 N2 HB 126.000 3.000 -ME3 C19 N2 C20 108.000 3.000 -ME3 HB N2 C20 126.000 3.000 -ME3 N2 C20 O2 108.000 3.000 -ME3 N2 C20 C21 108.000 3.000 -ME3 O2 C20 C21 108.000 3.000 -ME3 C19 C18 C21 108.000 3.000 -ME3 C19 C18 C17 108.000 3.000 -ME3 C21 C18 C17 120.000 3.000 -ME3 C18 C21 C22 120.000 3.000 -ME3 C18 C21 C20 108.000 3.000 -ME3 C22 C21 C20 120.000 3.000 -ME3 C21 C22 C3 120.000 3.000 -ME3 C21 C22 C23 120.000 3.000 -ME3 C3 C22 C23 120.000 3.000 -ME3 C22 C3 N3 120.000 3.000 -ME3 C22 C3 C10 120.000 3.000 -ME3 N3 C3 C10 120.000 3.000 -ME3 C3 N3 C2 120.000 3.000 -ME3 C3 N3 RU1 120.000 3.000 -ME3 C2 N3 RU1 120.000 3.000 -ME3 N3 C2 H2 120.000 3.000 -ME3 N3 C2 C1 120.000 3.000 -ME3 H2 C2 C1 120.000 3.000 -ME3 C2 C1 HA 120.000 3.000 -ME3 C2 C1 C23 120.000 3.000 -ME3 HA C1 C23 120.000 3.000 -ME3 C1 C23 H23 120.000 3.000 -ME3 C1 C23 C22 120.000 3.000 -ME3 H23 C23 C22 120.000 3.000 -ME3 C18 C17 C10 120.000 3.000 -ME3 C18 C17 C16 120.000 3.000 -ME3 C10 C17 C16 120.000 3.000 -ME3 C17 C10 N1 108.000 3.000 -ME3 C17 C10 C3 120.000 3.000 -ME3 N1 C10 C3 120.000 3.000 -ME3 C17 C16 C15 120.000 3.000 -ME3 C17 C16 C11 120.000 3.000 -ME3 C15 C16 C11 120.000 3.000 -ME3 C16 C15 H15 120.000 3.000 -ME3 C16 C15 C14 120.000 3.000 -ME3 H15 C15 C14 120.000 3.000 -ME3 C15 C14 O6 120.000 3.000 -ME3 C15 C14 C13 120.000 3.000 -ME3 O6 C14 C13 120.000 3.000 -ME3 C14 O6 H6 109.470 3.000 -ME3 C14 C13 H13 120.000 3.000 -ME3 C14 C13 C12 120.000 3.000 -ME3 H13 C13 C12 120.000 3.000 -ME3 C13 C12 H12 120.000 3.000 -ME3 C13 C12 C11 120.000 3.000 -ME3 H12 C12 C11 120.000 3.000 -ME3 C12 C11 N1 132.000 3.000 -ME3 C12 C11 C16 120.000 3.000 -ME3 N1 C11 C16 108.000 3.000 -ME3 C11 N1 RU1 108.000 3.000 -ME3 C11 N1 C10 108.000 3.000 -ME3 RU1 N1 C10 108.000 3.000 -ME3 N1 RU1 C7 131.978 3.000 -ME3 N1 RU1 C8 98.961 3.000 -ME3 N1 RU1 C9 96.968 3.000 -ME3 N1 RU1 C5 125.326 3.000 -ME3 N1 RU1 C4 90.824 3.000 -ME3 N1 RU1 C6 158.059 3.000 -ME3 N1 RU1 N3 80.871 3.000 -ME3 C7 RU1 C8 40.741 3.000 -ME3 C7 RU1 C9 61.572 3.000 -ME3 C8 RU1 C9 40.077 3.000 -ME3 C7 RU1 C5 62.575 3.000 -ME3 C8 RU1 C5 62.756 3.000 -ME3 C9 RU1 C5 39.542 3.000 -ME3 C7 RU1 C4 91.080 3.000 -ME3 C8 RU1 C4 111.920 3.000 -ME3 C9 RU1 C4 148.914 3.000 -ME3 C5 RU1 C4 143.574 3.000 -ME3 C7 RU1 C6 40.644 3.000 -ME3 C8 RU1 C6 62.222 3.000 -ME3 C9 RU1 C6 61.333 3.000 -ME3 C5 RU1 C6 39.913 3.000 -ME3 C4 RU1 C6 106.263 3.000 -ME3 C7 RU1 N3 146.427 3.000 -ME3 C8 RU1 N3 152.331 3.000 -ME3 C9 RU1 N3 115.179 3.000 -ME3 C5 RU1 N3 94.554 3.000 -ME3 C4 RU1 N3 95.734 3.000 -ME3 C6 RU1 N3 110.232 3.000 -ME3 RU1 C7 H7 109.500 3.000 -ME3 RU1 C7 C6 70.561 3.000 -ME3 RU1 C7 C8 70.170 3.000 -ME3 C6 C7 C8 111.000 3.000 -ME3 H7 C7 C6 108.340 3.000 -ME3 H7 C7 C8 108.340 3.000 -ME3 RU1 C8 H8C1 109.500 3.000 -ME3 RU1 C8 C7 69.088 3.000 -ME3 RU1 C8 C9 71.799 3.000 -ME3 C7 C8 C9 111.000 3.000 -ME3 H8C1 C8 C7 108.340 3.000 -ME3 H8C1 C8 C9 108.340 3.000 -ME3 RU1 C9 H9C1 109.500 3.000 -ME3 RU1 C9 C8 68.123 3.000 -ME3 RU1 C9 C5 70.513 3.000 -ME3 C8 C9 C5 111.000 3.000 -ME3 H9C1 C9 C8 108.340 3.000 -ME3 H9C1 C9 C5 108.340 3.000 -ME3 RU1 C5 H5C1 109.500 3.000 -ME3 RU1 C5 C6 68.264 3.000 -ME3 RU1 C5 C9 69.946 3.000 -ME3 C6 C5 C9 111.000 3.000 -ME3 H5C1 C5 C6 108.340 3.000 -ME3 H5C1 C5 C9 108.340 3.000 -ME3 RU1 C4 H4C1 120.000 3.000 -ME3 RU1 C4 O3 120.000 3.000 -ME3 H4C1 C4 O3 123.000 3.000 -ME3 RU1 C6 C24 109.500 3.000 -ME3 RU1 C6 C7 68.795 3.000 -ME3 RU1 C6 C5 71.823 3.000 -ME3 C7 C6 C5 111.000 3.000 -ME3 C24 C6 C7 109.470 3.000 -ME3 C24 C6 C5 109.470 3.000 -ME3 C6 C24 O5 120.500 3.000 -ME3 C6 C24 O4 120.000 3.000 -ME3 O5 C24 O4 119.000 3.000 -ME3 C24 O4 C25 120.000 3.000 -ME3 O4 C25 H251 109.470 3.000 -ME3 O4 C25 H252 109.470 3.000 -ME3 O4 C25 C26 109.470 3.000 -ME3 H251 C25 H252 107.900 3.000 -ME3 H251 C25 C26 109.470 3.000 -ME3 H252 C25 C26 109.470 3.000 -ME3 C25 C26 H263 109.470 3.000 -ME3 C25 C26 H262 109.470 3.000 -ME3 C25 C26 H261 109.470 3.000 -ME3 H263 C26 H262 109.470 3.000 -ME3 H263 C26 H261 109.470 3.000 -ME3 H262 C26 H261 109.470 3.000 +ME3 RU1 C4 O3 180.00 5.0 +ME3 O5 C24 O4 123.266 1.50 +ME3 O5 C24 C6 124.734 1.86 +ME3 O4 C24 C6 112.000 1.50 +ME3 C24 O4 C25 116.699 1.50 +ME3 O4 C25 C26 107.948 3.00 +ME3 O4 C25 H251 109.977 1.50 +ME3 O4 C25 H252 109.977 1.50 +ME3 C26 C25 H251 109.945 1.68 +ME3 C26 C25 H252 109.945 1.68 +ME3 H251 C25 H252 108.417 1.56 +ME3 C25 C26 H261 109.499 1.50 +ME3 C25 C26 H262 109.499 1.50 +ME3 C25 C26 H263 109.499 1.50 +ME3 H261 C26 H262 109.425 1.50 +ME3 H261 C26 H263 109.425 1.50 +ME3 H262 C26 H263 109.425 1.50 +ME3 C24 C6 C7 126.159 3.00 +ME3 C24 C6 C5 126.159 3.00 +ME3 C7 C6 C5 107.682 2.33 +ME3 C6 C7 C8 108.153 1.50 +ME3 C6 C7 H7 125.505 3.00 +ME3 C8 C7 H7 126.343 2.30 +ME3 C7 C8 C9 108.006 1.50 +ME3 C7 C8 H8C1 125.997 2.30 +ME3 C9 C8 H8C1 125.997 2.30 +ME3 C8 C9 C5 108.006 1.50 +ME3 C8 C9 H9C1 125.997 2.30 +ME3 C5 C9 H9C1 125.997 2.30 +ME3 C6 C5 C9 108.153 1.50 +ME3 C6 C5 H5C1 125.505 3.00 +ME3 C9 C5 H5C1 126.343 2.30 +ME3 C10 N1 C11 105.929 1.50 +ME3 N1 C10 C3 129.570 3.00 +ME3 N1 C10 C17 108.793 2.03 +ME3 C3 C10 C17 121.638 1.50 +ME3 C10 C3 N3 119.534 1.59 +ME3 C10 C3 C22 119.410 1.96 +ME3 N3 C3 C22 121.056 1.50 +ME3 C3 N3 C2 117.197 1.50 +ME3 C3 C22 C23 119.004 2.14 +ME3 C3 C22 C21 117.689 1.50 +ME3 C23 C22 C21 123.307 1.50 +ME3 C22 C23 C1 120.295 1.50 +ME3 C22 C23 H23 119.373 1.50 +ME3 C1 C23 H23 120.331 1.50 +ME3 C23 C1 C2 118.366 1.50 +ME3 C23 C1 HA 120.912 1.50 +ME3 C2 C1 HA 120.722 1.50 +ME3 N3 C2 C1 124.081 1.50 +ME3 N3 C2 H2 117.794 1.50 +ME3 C1 C2 H2 118.125 1.50 +ME3 C22 C21 C20 131.416 1.50 +ME3 C22 C21 C18 120.697 3.00 +ME3 C20 C21 C18 107.887 2.09 +ME3 C21 C20 O2 128.654 1.50 +ME3 C21 C20 N2 106.743 1.50 +ME3 O2 C20 N2 124.604 1.50 +ME3 C20 N2 C19 111.136 1.50 +ME3 C20 N2 HB 124.179 3.00 +ME3 C19 N2 HB 124.685 1.50 +ME3 N2 C19 O1 125.320 2.97 +ME3 N2 C19 C18 106.348 1.50 +ME3 O1 C19 C18 128.332 1.50 +ME3 C21 C18 C19 107.887 2.09 +ME3 C21 C18 C17 120.445 1.92 +ME3 C19 C18 C17 131.668 1.50 +ME3 C10 C17 C18 120.121 3.00 +ME3 C10 C17 C16 107.675 3.00 +ME3 C18 C17 C16 132.204 3.00 +ME3 C17 C16 C11 107.621 3.00 +ME3 C17 C16 C15 132.804 1.94 +ME3 C11 C16 C15 119.574 1.50 +ME3 N1 C11 C16 109.982 3.00 +ME3 N1 C11 C12 129.542 1.53 +ME3 C16 C11 C12 120.476 1.50 +ME3 C11 C12 C13 118.215 1.50 +ME3 C11 C12 H12 120.888 1.50 +ME3 C13 C12 H12 120.897 1.50 +ME3 C12 C13 C14 121.096 1.50 +ME3 C12 C13 H13 119.565 1.50 +ME3 C14 C13 H13 119.339 1.50 +ME3 C13 C14 O6 118.820 3.00 +ME3 C13 C14 C15 122.037 3.00 +ME3 O6 C14 C15 119.143 3.00 +ME3 C14 O6 H6 109.369 1.50 +ME3 C16 C15 C14 118.602 1.50 +ME3 C16 C15 H15 120.366 1.50 +ME3 C14 C15 H15 121.031 1.50 +ME3 N3 RU1 C6 103.21 7.05 +ME3 N3 RU1 C7 137.29 11.401 +ME3 N3 RU1 C8 153.83 5.922 +ME3 N3 RU1 C9 121.143 10.268 +ME3 N3 RU1 C5 96.282 4.872 +ME3 N3 RU1 N1 84.686 8.018 +ME3 N3 RU1 C4 90.267 5.897 +ME3 C6 RU1 C7 38.064 0.595 +ME3 C6 RU1 C8 63.711 1.081 +ME3 C6 RU1 C9 62.838 1.613 +ME3 C6 RU1 C5 37.719 0.992 +ME3 C6 RU1 N1 153.83 5.922 +ME3 C6 RU1 C4 111.374 9.418 +ME3 C7 RU1 C8 38.064 0.595 +ME3 C7 RU1 C9 62.896 1.227 +ME3 C7 RU1 C5 62.896 1.227 +ME3 C7 RU1 N1 137.29 11.401 +ME3 C7 RU1 C4 94.07 4.486 +ME3 C8 RU1 C9 37.719 0.992 +ME3 C8 RU1 C5 62.838 1.613 +ME3 C8 RU1 N1 103.21 7.05 +ME3 C8 RU1 C4 111.374 9.418 +ME3 C9 RU1 C5 36.954 1.251 +ME3 C9 RU1 N1 96.282 4.872 +ME3 C9 RU1 C4 146.937 9.483 +ME3 C5 RU1 N1 121.143 10.268 +ME3 C5 RU1 C4 146.937 9.483 +ME3 N1 RU1 C4 90.267 5.897 loop_ _chem_comp_tor.comp_id @@ -376,99 +413,195 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ME3 CONST_1 O1 C19 N2 C20 180.000 0.000 0 -ME3 CONST_2 C19 N2 C20 O2 180.000 0.000 0 -ME3 CONST_3 O1 C19 C18 C17 0.000 0.000 0 -ME3 CONST_4 C19 C18 C21 C22 180.000 0.000 0 -ME3 CONST_5 C18 C21 C20 N2 0.000 0.000 0 -ME3 CONST_6 C18 C21 C22 C3 0.115 0.000 0 -ME3 CONST_7 C21 C22 C23 C1 180.000 0.000 0 -ME3 CONST_8 C21 C22 C3 N3 179.635 0.000 0 -ME3 CONST_9 C22 C3 N3 C2 0.000 0.000 0 -ME3 CONST_10 C3 N3 C2 C1 0.000 0.000 0 -ME3 CONST_11 N3 C2 C1 C23 0.000 0.000 0 -ME3 CONST_12 C2 C1 C23 C22 0.000 0.000 0 -ME3 CONST_13 C19 C18 C17 C16 0.000 0.000 0 -ME3 CONST_14 C18 C17 C10 N1 180.000 0.000 0 -ME3 CONST_15 C17 C10 C3 C22 -0.939 0.000 0 -ME3 CONST_16 C18 C17 C16 C15 0.000 0.000 0 -ME3 CONST_17 C17 C16 C11 C12 180.000 0.000 0 -ME3 CONST_18 C17 C16 C15 C14 180.000 0.000 0 -ME3 CONST_19 C16 C15 C14 C13 0.000 0.000 0 -ME3 var_1 C15 C14 O6 H6 16.024 20.000 1 -ME3 CONST_20 C15 C14 C13 C12 0.000 0.000 0 -ME3 CONST_21 C14 C13 C12 C11 0.000 0.000 0 -ME3 CONST_22 C13 C12 C11 N1 180.000 0.000 0 -ME3 CONST_23 C12 C11 N1 RU1 0.000 0.000 0 -ME3 CONST_24 C11 N1 C10 C17 0.000 0.000 0 -ME3 var_2 C11 N1 RU1 C6 -58.350 20.000 1 -ME3 CONST_25 N1 RU1 N3 C3 1.592 0.000 0 -ME3 var_3 N1 RU1 C7 C6 -151.670 20.000 1 -ME3 var_4 N1 RU1 C8 C7 155.109 20.000 1 -ME3 var_5 N1 RU1 C9 C8 95.655 20.000 1 -ME3 var_6 N1 RU1 C5 C6 160.338 20.000 1 -ME3 var_7 N1 RU1 C4 O3 -142.300 20.000 1 -ME3 var_8 N1 RU1 C6 C24 -179.725 20.000 1 -ME3 var_9 RU1 C6 C24 O4 87.994 20.000 1 -ME3 var_10 C6 C24 O4 C25 -154.021 20.000 1 -ME3 var_11 C24 O4 C25 C26 174.064 20.000 1 -ME3 var_12 O4 C25 C26 H261 109.692 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ME3 chir_01 C6 C24 C7 C5 negativ -ME3 chir_02 C7 C6 C8 RU1 negativ -ME3 chir_03 C8 C7 C9 RU1 negativ -ME3 chir_04 C9 C8 C5 RU1 negativ -ME3 chir_05 C5 C6 C9 RU1 positiv +ME3 const_sp2_sp2_1 C17 C10 N1 C11 0.000 0.0 1 +ME3 const_109 C16 C11 N1 C10 0.000 0.0 1 +ME3 const_15 C17 C10 C3 C22 0.000 0.0 1 +ME3 const_18 N1 C10 C3 N3 0.000 0.0 1 +ME3 const_sp2_sp2_3 N1 C10 C17 C16 0.000 0.0 1 +ME3 const_sp2_sp2_6 C3 C10 C17 C18 0.000 0.0 1 +ME3 const_67 C22 C3 N3 C2 0.000 0.0 1 +ME3 const_19 C23 C22 C3 N3 0.000 0.0 1 +ME3 const_22 C21 C22 C3 C10 0.000 0.0 1 +ME3 const_69 C1 C2 N3 C3 0.000 0.0 1 +ME3 const_79 C3 C22 C23 C1 0.000 0.0 1 +ME3 const_82 C21 C22 C23 H23 0.000 0.0 1 +ME3 const_23 C18 C21 C22 C3 0.000 0.0 1 +ME3 const_26 C20 C21 C22 C23 0.000 0.0 1 +ME3 const_75 C2 C1 C23 C22 0.000 0.0 1 +ME3 const_78 HA C1 C23 H23 0.000 0.0 1 +ME3 const_71 C23 C1 C2 N3 0.000 0.0 1 +ME3 const_74 HA C1 C2 H2 0.000 0.0 1 +ME3 sp2_sp2_99 O5 C24 O4 C25 180.000 5.0 2 +ME3 sp2_sp2_101 O4 C24 C6 C7 180.000 5.0 2 +ME3 sp2_sp2_104 O5 C24 C6 C5 180.000 5.0 2 +ME3 sp2_sp2_51 N2 C20 C21 C18 0.000 5.0 1 +ME3 sp2_sp2_54 O2 C20 C21 C22 0.000 5.0 1 +ME3 const_27 C19 C18 C21 C20 0.000 0.0 1 +ME3 const_30 C17 C18 C21 C22 0.000 0.0 1 +ME3 sp2_sp2_55 C21 C20 N2 C19 0.000 5.0 1 +ME3 sp2_sp2_58 O2 C20 N2 HB 0.000 5.0 1 +ME3 sp2_sp2_59 C18 C19 N2 C20 0.000 5.0 1 +ME3 sp2_sp2_62 O1 C19 N2 HB 0.000 5.0 1 +ME3 sp2_sp2_63 C21 C18 C19 N2 0.000 5.0 1 +ME3 sp2_sp2_66 C17 C18 C19 O1 0.000 5.0 1 +ME3 const_31 C10 C17 C18 C21 0.000 0.0 1 +ME3 const_34 C16 C17 C18 C19 0.000 0.0 1 +ME3 const_sp2_sp2_7 C11 C16 C17 C10 0.000 0.0 1 +ME3 const_10 C15 C16 C17 C18 0.000 0.0 1 +ME3 const_11 N1 C11 C16 C17 0.000 0.0 1 +ME3 const_14 C12 C11 C16 C15 0.000 0.0 1 +ME3 const_111 C14 C15 C16 C11 0.000 0.0 1 +ME3 const_114 H15 C15 C16 C17 0.000 0.0 1 +ME3 const_35 C16 C11 C12 C13 0.000 0.0 1 +ME3 const_38 N1 C11 C12 H12 0.000 0.0 1 +ME3 sp3_sp3_1 C26 C25 O4 C24 180.000 20.0 3 +ME3 const_39 C11 C12 C13 C14 0.000 0.0 1 +ME3 const_42 H12 C12 C13 H13 0.000 0.0 1 +ME3 const_43 C12 C13 C14 C15 0.000 0.0 1 +ME3 const_46 H13 C13 C14 O6 0.000 0.0 1 +ME3 sp2_sp2_115 C13 C14 O6 H6 180.000 5.0 2 +ME3 const_47 C13 C14 C15 C16 0.000 0.0 1 +ME3 const_50 O6 C14 C15 H15 0.000 0.0 1 +ME3 sp3_sp3_4 O4 C25 C26 H261 180.000 10.0 3 +ME3 const_83 C5 C6 C7 C8 0.000 0.0 1 +ME3 const_86 C24 C6 C7 H7 0.000 0.0 1 +ME3 const_105 C9 C5 C6 C7 0.000 0.0 1 +ME3 const_108 H5C1 C5 C6 C24 0.000 0.0 1 +ME3 const_87 C6 C7 C8 C9 0.000 0.0 1 +ME3 const_90 H7 C7 C8 H8C1 0.000 0.0 1 +ME3 const_91 C7 C8 C9 C5 0.000 0.0 1 +ME3 const_94 H8C1 C8 C9 H9C1 0.000 0.0 1 +ME3 const_95 C6 C5 C9 C8 0.000 0.0 1 +ME3 const_98 H5C1 C5 C9 H9C1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ME3 plan-1 C24 0.020 -ME3 plan-1 O5 0.020 -ME3 plan-1 O4 0.020 -ME3 plan-1 C6 0.020 -ME3 plan-2 C4 0.020 -ME3 plan-2 RU1 0.020 -ME3 plan-2 O3 0.020 -ME3 plan-2 H4C1 0.020 -ME3 plan-3 N1 0.020 -ME3 plan-3 RU1 0.020 -ME3 plan-3 C10 0.020 -ME3 plan-3 C11 0.020 -ME3 plan-3 C3 0.020 -ME3 plan-3 C17 0.020 -ME3 plan-3 N3 0.020 -ME3 plan-3 C22 0.020 -ME3 plan-3 C23 0.020 -ME3 plan-3 C1 0.020 -ME3 plan-3 C2 0.020 -ME3 plan-3 C21 0.020 -ME3 plan-3 H23 0.020 -ME3 plan-3 HA 0.020 -ME3 plan-3 H2 0.020 -ME3 plan-3 C20 0.020 -ME3 plan-3 C18 0.020 -ME3 plan-3 N2 0.020 -ME3 plan-3 C19 0.020 -ME3 plan-3 O2 0.020 -ME3 plan-3 HB 0.020 -ME3 plan-3 O1 0.020 -ME3 plan-3 C16 0.020 -ME3 plan-3 C15 0.020 -ME3 plan-3 C12 0.020 -ME3 plan-3 C13 0.020 -ME3 plan-3 C14 0.020 -ME3 plan-3 H12 0.020 -ME3 plan-3 H13 0.020 -ME3 plan-3 O6 0.020 -ME3 plan-3 H15 0.020 +ME3 plan-1 C10 0.020 +ME3 plan-1 C11 0.020 +ME3 plan-1 C12 0.020 +ME3 plan-1 C15 0.020 +ME3 plan-1 C16 0.020 +ME3 plan-1 C17 0.020 +ME3 plan-1 C18 0.020 +ME3 plan-1 C3 0.020 +ME3 plan-1 N1 0.020 +ME3 plan-2 C10 0.020 +ME3 plan-2 C16 0.020 +ME3 plan-2 C17 0.020 +ME3 plan-2 C18 0.020 +ME3 plan-2 C19 0.020 +ME3 plan-2 C20 0.020 +ME3 plan-2 C21 0.020 +ME3 plan-2 C22 0.020 +ME3 plan-2 C23 0.020 +ME3 plan-2 C3 0.020 +ME3 plan-2 N1 0.020 +ME3 plan-2 N3 0.020 +ME3 plan-3 C1 0.020 +ME3 plan-3 C10 0.020 +ME3 plan-3 C2 0.020 +ME3 plan-3 C21 0.020 +ME3 plan-3 C22 0.020 +ME3 plan-3 C23 0.020 +ME3 plan-3 C3 0.020 +ME3 plan-3 H2 0.020 +ME3 plan-3 H23 0.020 +ME3 plan-3 HA 0.020 +ME3 plan-3 N3 0.020 +ME3 plan-4 C11 0.020 +ME3 plan-4 C12 0.020 +ME3 plan-4 C13 0.020 +ME3 plan-4 C14 0.020 +ME3 plan-4 C15 0.020 +ME3 plan-4 C16 0.020 +ME3 plan-4 C17 0.020 +ME3 plan-4 H12 0.020 +ME3 plan-4 H13 0.020 +ME3 plan-4 H15 0.020 +ME3 plan-4 N1 0.020 +ME3 plan-4 O6 0.020 +ME3 plan-5 C24 0.020 +ME3 plan-5 C5 0.020 +ME3 plan-5 C6 0.020 +ME3 plan-5 C7 0.020 +ME3 plan-5 C8 0.020 +ME3 plan-5 C9 0.020 +ME3 plan-5 H5C1 0.020 +ME3 plan-5 H7 0.020 +ME3 plan-5 H8C1 0.020 +ME3 plan-5 H9C1 0.020 +ME3 plan-6 C24 0.020 +ME3 plan-6 C6 0.020 +ME3 plan-6 O4 0.020 +ME3 plan-6 O5 0.020 +ME3 plan-7 C20 0.020 +ME3 plan-7 C21 0.020 +ME3 plan-7 N2 0.020 +ME3 plan-7 O2 0.020 +ME3 plan-8 C19 0.020 +ME3 plan-8 C20 0.020 +ME3 plan-8 HB 0.020 +ME3 plan-8 N2 0.020 +ME3 plan-9 C18 0.020 +ME3 plan-9 C19 0.020 +ME3 plan-9 N2 0.020 +ME3 plan-9 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ME3 ring-1 N1 YES +ME3 ring-1 C10 YES +ME3 ring-1 C17 YES +ME3 ring-1 C16 YES +ME3 ring-1 C11 YES +ME3 ring-2 C10 YES +ME3 ring-2 C3 YES +ME3 ring-2 C22 YES +ME3 ring-2 C21 YES +ME3 ring-2 C18 YES +ME3 ring-2 C17 YES +ME3 ring-3 C3 YES +ME3 ring-3 N3 YES +ME3 ring-3 C22 YES +ME3 ring-3 C23 YES +ME3 ring-3 C1 YES +ME3 ring-3 C2 YES +ME3 ring-4 C21 NO +ME3 ring-4 C20 NO +ME3 ring-4 N2 NO +ME3 ring-4 C19 NO +ME3 ring-4 C18 NO +ME3 ring-5 C16 YES +ME3 ring-5 C11 YES +ME3 ring-5 C12 YES +ME3 ring-5 C13 YES +ME3 ring-5 C14 YES +ME3 ring-5 C15 YES +ME3 ring-6 C6 YES +ME3 ring-6 C7 YES +ME3 ring-6 C8 YES +ME3 ring-6 C9 YES +ME3 ring-6 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ME3 acedrg 290 "dictionary generator" +ME3 acedrg_database 12 "data source" +ME3 rdkit 2019.09.1 "Chemoinformatics tool" +ME3 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ME3 servalcat 0.4.62 'optimization tool' diff --git a/m/MGF.cif b/m/MGF.cif index 94c5661d47..bde4f83d29 100644 --- a/m/MGF.cif +++ b/m/MGF.cif @@ -7,46 +7,203 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MGF MGF 'TRIFLUOROMAGNESATE ' NON-POLYMER 4 4 . +MGF MGF mgf NON-POLYMER 1 1 '.' data_comp_MGF +_chem_comp.id MGF +_chem_comp.name TRIFLUOROMAGNESATE +_chem_comp.type NON-POLYMER +_chem_comp.formula "F3 Mg" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -1 +_chem_comp.pdbx_initial_date 2003-04-01 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 81.300 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code MGF +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code ? +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -MGF F3 F F 0.000 0.000 0.000 0.000 -MGF MG MG MG -1.000 -1.671 0.640 -0.003 -MGF F1 F F 0.000 -3.062 -0.487 0.001 -MGF F2 F F 0.000 -1.953 2.408 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -MGF F3 n/a MG START -MGF MG F3 F2 . -MGF F1 MG . . -MGF F2 MG . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +MGF F1 F1 F F 0 1 N N N N N N 23.488 0.965 5.415 F1 MGF 1 +MGF MG MG MG MG -1 0 N N N N N N 24.189 0.258 6.812 MG MGF 2 +MGF F2 F2 F F 0 1 N N N N N N 25.202 -0.854 6.726 F2 MGF 3 +MGF F3 F3 F F 0 1 N N N N N N 23.790 1.013 8.099 F3 MGF 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MGF F1 MG single 1.985 0.020 1.985 0.020 -MGF F2 MG single 1.985 0.020 1.985 0.020 -MGF MG F3 single 1.985 0.020 1.985 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +MGF F1 MG SING N N 1 1.95 0.05 1.95 0.05 +MGF MG F2 SING N N 2 1.95 0.05 1.95 0.05 +MGF MG F3 SING N N 3 1.95 0.05 1.95 0.05 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +MGF SMILES ACDLabs 10.04 F[Mg-](F)F +MGF SMILES_CANONICAL CACTVS 3.341 F[Mg-](F)F +MGF SMILES CACTVS 3.341 F[Mg-](F)F +MGF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 F[Mg-](F)F +MGF SMILES "OpenEye OEToolkits" 1.5.0 F[Mg-](F)F +MGF InChI InChI 1.03 InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3 +MGF InChIKey InChI 1.03 GJOMWUHGUQLOAC-UHFFFAOYSA-K + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +MGF "SYSTEMATIC NAME" ACDLabs 10.04 trifluoromagnesate(1-) +MGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoromagnesium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +MGF 'Create component' 2003-04-01 RCSB +MGF 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +MGF F1 F 1.299 0.000 1 +MGF MG Mg 2.598 0.750 2 +MGF F2 F 0.000 0.750 3 +MGF F3 F 0.924 3.750 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +MGF F1 MG SINGLE NONE 1 +MGF MG F2 SINGLE NONE 2 +MGF MG F3 SINGLE NONE 3 + +_pdbe_chem_comp_rdkit_properties.comp_id MGF +_pdbe_chem_comp_rdkit_properties.exactmw 80.981 +_pdbe_chem_comp_rdkit_properties.amw 81.299 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 30.220 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.880 +_pdbe_chem_comp_rdkit_properties.CrippenMR 9.078 +_pdbe_chem_comp_rdkit_properties.chi0v 3.255 +_pdbe_chem_comp_rdkit_properties.chi1v 2.405 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.841 +_pdbe_chem_comp_rdkit_properties.chi1n 0.802 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.556 +_pdbe_chem_comp_rdkit_properties.kappa1 4.556 +_pdbe_chem_comp_rdkit_properties.kappa2 1.837 +_pdbe_chem_comp_rdkit_properties.kappa3 20.009 +_pdbe_chem_comp_rdkit_properties.Phi 2.093 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +MGF UniChem PDBe MGF +MGF UniChem ChEBI 49739 +MGF UniChem PubChem 447728 +MGF UniChem PubChem 5496785 +MGF UniChem Nikkaji J353.632G + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +MGF F1 1.899 -0.489 0.063 ETKDGv3 1 +MGF MG -0.001 0.000 0.015 ETKDGv3 2 +MGF F2 -0.526 1.891 -0.024 ETKDGv3 3 +MGF F3 -1.373 -1.401 -0.054 ETKDGv3 4 loop_ _chem_comp_angle.comp_id @@ -55,21 +212,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MGF F3 MG F1 120.000 3.000 -MGF F3 MG F2 120.000 3.000 -MGF F1 MG F2 120.000 3.000 +MGF F1 MG F2 119.999 5.0 +MGF F1 MG F3 120.001 5.0 +MGF F2 MG F3 120.001 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MGF chir_01 MG . . F3 cross3 F1 F2 . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MGF servalcat 0.4.62 'optimization tool' diff --git a/m/MH0.cif b/m/MH0.cif index 0b81c3f9fd..6248aac6de 100644 --- a/m/MH0.cif +++ b/m/MH0.cif @@ -7,193 +7,273 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MH0 MH0 'Mesoheme ' NON-POLYMER 79 43 . +MH0 MH0 Mesoheme NON-POLYMER 76 42 . data_comp_MH0 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MH0 CHA C CR16 0 -72.012 24.473 -7.828 -MH0 CHB C CR16 0.000 -69.487 21.564 -10.698 -MH0 CHC C CR16 0.000 -73.437 18.899 -11.397 -MH0 CHD C CR16 0.000 -76.100 22.414 -9.490 -MH0 C1A C CR56 0.000 -70.954 23.844 -8.426 -MH0 C2A C CR5 0.000 -69.550 24.050 -8.166 -MH0 C3A C CR5 0.000 -68.873 23.255 -8.962 -MH0 C4A C CR56 0.000 -69.793 22.502 -9.754 -MH0 CMA C CH3 0.000 -67.351 23.160 -9.027 -MH0 CAA C CH2 0.000 -68.900 25.004 -7.166 -MH0 CBA C CH2 0.000 -69.324 24.658 -5.756 -MH0 CGA C C 0.000 -68.633 25.502 -4.747 -MH0 O1A O O 0.000 -67.592 26.080 -5.061 -MH0 O2A O O2 0.000 -69.121 25.592 -3.616 -MH0 C1B C CR56 0.000 -70.319 20.556 -11.103 -MH0 C2B C CR5 0.000 -69.961 19.395 -11.861 -MH0 C3B C CR5 0.000 -71.044 18.669 -12.050 -MH0 C4B C CR56 0.000 -72.140 19.335 -11.415 -MH0 CMB C CH3 0.000 -68.554 19.052 -12.362 -MH0 CAB C CH2 0.000 -71.126 17.337 -12.798 -MH0 CBB C CH3 0.000 -71.074 17.565 -14.142 -MH0 C1C C CR56 0.000 -74.493 19.594 -10.877 -MH0 C2C C CR5 0.000 -75.809 19.081 -10.692 -MH0 C3C C CR5 0.000 -76.558 20.037 -10.165 -MH0 C4C C CR56 0.000 -75.726 21.196 -9.995 -MH0 CMC C CH3 0.000 -76.242 17.658 -11.063 -MH0 CAC C CH2 0.000 -78.053 19.945 -9.785 -MH0 CBC C CH3 0.000 -78.802 19.390 -10.798 -MH0 C1D C CR56 0.000 -75.270 23.272 -8.811 -MH0 C2D C CR5 0.000 -75.700 24.328 -7.948 -MH0 C3D C CR5 0.000 -74.417 24.950 -7.443 -MH0 C4D C CR56 0.000 -73.342 24.227 -8.042 -MH0 CMD C CH3 0.000 -77.138 24.726 -7.617 -MH0 CAD C CH2 0.000 -74.300 26.115 -6.475 -MH0 CBD C CH2 0.000 -74.870 25.638 -5.175 -MH0 CGD C C 0.000 -74.306 26.512 -4.127 -MH0 O1D O O2 0.000 -73.423 26.038 -3.411 -MH0 O2D O O 0.000 -74.727 27.673 -4.002 -MH0 NA N N 0.000 -71.063 22.892 -9.409 -MH0 NB N N 0.000 -71.662 20.490 -10.862 -MH0 NC N N 0.000 -74.472 20.894 -10.448 -MH0 ND N N 0.000 -73.884 23.254 -8.855 -MH0 FE FE FE 0.000 -72.794 21.966 -10.010 -MH0 H1 H H 0.000 -71.773 25.245 -7.112 -MH0 H2 H H 0.000 -68.513 21.622 -11.161 -MH0 H3 H H 0.000 -73.642 17.930 -11.827 -MH0 H4 H H 0.000 -77.125 22.722 -9.637 -MH0 H5 H H 0.000 -66.908 23.858 -8.301 -MH0 H6 H H 0.000 -67.037 22.134 -8.786 -MH0 H7 H H 0.000 -67.010 23.420 -10.040 -MH0 H8 H H 0.000 -67.806 24.923 -7.246 -MH0 H9 H H 0.000 -69.209 26.035 -7.395 -MH0 H10 H H 0.000 -70.410 24.810 -5.664 -MH0 H11 H H 0.000 -69.084 23.602 -5.561 -MH0 H12 H H 0.000 -68.574 26.153 -3.079 -MH0 H13 H H 0.000 -67.852 19.841 -12.054 -MH0 H14 H H 0.000 -68.236 18.091 -11.932 -MH0 H15 H H 0.000 -68.564 18.977 -13.459 -MH0 H16 H H 0.000 -72.072 16.834 -12.548 -MH0 H17 H H 0.000 -70.281 16.698 -12.502 -MH0 H18 H H 0.000 -71.133 16.607 -14.679 -MH0 H19 H H 0.000 -71.919 18.204 -14.438 -MH0 H20 H H 0.000 -70.128 18.068 -14.392 -MH0 H21 H H 0.000 -77.306 17.522 -10.818 -MH0 H22 H H 0.000 -76.091 17.498 -12.141 -MH0 H23 H H 0.000 -75.640 16.932 -10.497 -MH0 H24 H H 0.000 -78.431 20.957 -9.575 -MH0 H25 H H 0.000 -78.154 19.322 -8.884 -MH0 H26 H H 0.000 -79.857 19.342 -10.490 -MH0 H27 H H 0.000 -78.712 20.010 -11.702 -MH0 H28 H H 0.000 -78.435 18.375 -11.011 -MH0 H29 H H 0.000 -77.132 25.579 -6.922 -MH0 H30 H H 0.000 -77.662 25.010 -8.542 -MH0 H31 H H 0.000 -77.655 23.875 -7.149 -MH0 H32 H H 0.000 -73.245 26.400 -6.347 -MH0 H33 H H 0.000 -74.870 26.979 -6.847 -MH0 H34 H H 0.000 -75.967 25.719 -5.188 -MH0 H35 H H 0.000 -74.581 24.592 -4.994 -MH0 H36 H H 0.000 -73.141 26.691 -2.781 +MH0 FE FE FE FE 0.00 -72.736 21.663 -9.674 +MH0 CHA CHA C C1 0 -72.126 24.249 -7.610 +MH0 CHB CHB C C1 0 -69.513 21.584 -10.644 +MH0 CHC CHC C C1 0 -73.248 18.551 -10.852 +MH0 CHD CHD C C1 0 -76.050 22.228 -9.519 +MH0 C1A C1A C CR5 0 -70.991 23.758 -8.280 +MH0 C2A C2A C CR5 0 -69.681 24.181 -8.169 +MH0 C3A C3A C CR5 0 -68.937 23.426 -9.035 +MH0 C4A C4A C CR5 0 -69.799 22.572 -9.683 +MH0 CMA CMA C CH3 0 -67.446 23.536 -9.226 +MH0 CAA CAA C CH2 0 -69.169 25.258 -7.247 +MH0 CBA CBA C CH2 0 -68.777 24.752 -5.861 +MH0 CGA CGA C C 0 -68.559 25.848 -4.822 +MH0 O1A O1A O O 0 -67.391 26.246 -4.627 +MH0 O2A O2A O OC -1 -69.559 26.291 -4.219 +MH0 C1B C1B C CR5 0 -70.252 20.434 -10.984 +MH0 C2B C2B C CR5 0 -69.839 19.322 -11.680 +MH0 C3B C3B C CR5 0 -70.898 18.455 -11.730 +MH0 C4B C4B C CR5 0 -71.943 19.044 -11.043 +MH0 CMB CMB C CH3 0 -68.477 19.087 -12.284 +MH0 CAB CAB C CH2 0 -70.926 17.106 -12.403 +MH0 CBB CBB C CH3 0 -71.439 17.175 -13.835 +MH0 C1C C1C C CR5 0 -74.431 19.255 -10.555 +MH0 C2C C2C C CR5 0 -75.738 18.838 -10.656 +MH0 C3C C3C C CR5 0 -76.532 19.888 -10.281 +MH0 C4C C4C C CR5 0 -75.698 20.947 -9.979 +MH0 CMC CMC C CH3 0 -76.231 17.482 -11.096 +MH0 CAC CAC C CH2 0 -78.039 19.905 -10.227 +MH0 CBC CBC C CH3 0 -78.670 20.373 -11.532 +MH0 C1D C1D C CR5 0 -75.272 23.155 -8.801 +MH0 C2D C2D C CR5 0 -75.683 24.253 -8.083 +MH0 C3D C3D C CR5 0 -74.563 24.829 -7.545 +MH0 C4D C4D C CR5 0 -73.484 24.048 -7.909 +MH0 CMD CMD C CH3 0 -77.094 24.761 -7.931 +MH0 CAD CAD C CH2 0 -74.510 26.066 -6.686 +MH0 CBD CBD C CH2 0 -74.620 25.787 -5.190 +MH0 CGD CGD C C 0 -74.421 27.010 -4.299 +MH0 O1D O1D O OC -1 -73.288 27.199 -3.808 +MH0 O2D O2D O O 0 -75.401 27.761 -4.107 +MH0 NA NA N NRD5 0 -71.053 22.773 -9.208 +MH0 NB NB N NRD5 0 -71.542 20.258 -10.600 +MH0 NC NC N NRD5 0 -74.414 20.545 -10.134 +MH0 ND ND N NRD5 0 -73.925 23.034 -8.689 +MH0 H1 H1 H H 0 -71.953 24.875 -6.922 +MH0 H2 H2 H H 0 -68.658 21.648 -11.043 +MH0 H3 H3 H H 0 -73.361 17.632 -11.046 +MH0 H4 H4 H H 0 -76.963 22.453 -9.622 +MH0 H5 H5 H H 0 -67.191 24.469 -9.305 +MH0 H6 H6 H H 0 -67.174 23.070 -10.032 +MH0 H7 H7 H H 0 -66.992 23.143 -8.463 +MH0 H8 H8 H H 0 -69.859 25.950 -7.142 +MH0 H9 H9 H H 0 -68.393 25.703 -7.651 +MH0 H10 H10 H H 0 -67.949 24.225 -5.939 +MH0 H11 H11 H H 0 -69.482 24.147 -5.534 +MH0 H13 H13 H H 0 -68.039 19.935 -12.458 +MH0 H14 H14 H H 0 -68.563 18.607 -13.122 +MH0 H15 H15 H H 0 -67.935 18.566 -11.669 +MH0 H16 H16 H H 0 -70.022 16.716 -12.406 +MH0 H17 H17 H H 0 -71.503 16.497 -11.888 +MH0 H18 H18 H H 0 -71.436 16.282 -14.226 +MH0 H19 H19 H H 0 -70.863 17.761 -14.360 +MH0 H20 H20 H H 0 -72.348 17.527 -13.839 +MH0 H21 H21 H H 0 -76.930 17.175 -10.497 +MH0 H22 H22 H H 0 -75.505 16.839 -11.081 +MH0 H23 H23 H H 0 -76.586 17.543 -11.997 +MH0 H24 H24 H H 0 -78.376 19.004 -10.014 +MH0 H25 H25 H H 0 -78.331 20.504 -9.502 +MH0 H26 H26 H H 0 -79.641 20.369 -11.445 +MH0 H27 H27 H H 0 -78.408 19.774 -12.255 +MH0 H28 H28 H H 0 -78.367 21.277 -11.735 +MH0 H29 H29 H H 0 -77.233 25.088 -7.029 +MH0 H30 H30 H H 0 -77.726 24.045 -8.102 +MH0 H31 H31 H H 0 -77.249 25.482 -8.562 +MH0 H32 H32 H H 0 -75.229 26.683 -6.946 +MH0 H33 H33 H H 0 -73.666 26.541 -6.853 +MH0 H34 H34 H H 0 -73.950 25.109 -4.944 +MH0 H35 H35 H H 0 -75.509 25.406 -5.004 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MH0 CHA C(C[5a]C[5a]N[5a])2(H) +MH0 CHB C(C[5a]C[5a]N[5a])2(H) +MH0 CHC C(C[5a]C[5a]N[5a])2(H) +MH0 CHD C(C[5a]C[5a]N[5a])2(H) +MH0 C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MH0 C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MH0 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 CMA C(C[5a]C[5a]2)(H)3 +MH0 CAA C(C[5a]C[5a]2)(CCHH)(H)2 +MH0 CBA C(CC[5a]HH)(COO)(H)2 +MH0 CGA C(CCHH)(O)2 +MH0 O1A O(CCO) +MH0 O2A O(CCO) +MH0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MH0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MH0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 CMB C(C[5a]C[5a]2)(H)3 +MH0 CAB C(C[5a]C[5a]2)(CH3)(H)2 +MH0 CBB C(CC[5a]HH)(H)3 +MH0 C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MH0 C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MH0 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 CMC C(C[5a]C[5a]2)(H)3 +MH0 CAC C(C[5a]C[5a]2)(CH3)(H)2 +MH0 CBC C(CC[5a]HH)(H)3 +MH0 C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MH0 C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MH0 C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MH0 CMD C(C[5a]C[5a]2)(H)3 +MH0 CAD C(C[5a]C[5a]2)(CCHH)(H)2 +MH0 CBD C(CC[5a]HH)(COO)(H)2 +MH0 CGD C(CCHH)(O)2 +MH0 O1D O(CCO) +MH0 O2D O(CCO) +MH0 NA N[5a](C[5a]C[5a]C)2{2|C<4>} +MH0 NB N[5a](C[5a]C[5a]C)2{2|C<4>} +MH0 NC N[5a](C[5a]C[5a]C)2{2|C<4>} +MH0 ND N[5a](C[5a]C[5a]C)2{2|C<4>} +MH0 H1 H(CC[5a]2) +MH0 H2 H(CC[5a]2) +MH0 H3 H(CC[5a]2) +MH0 H4 H(CC[5a]2) +MH0 H5 H(CC[5a]HH) +MH0 H6 H(CC[5a]HH) +MH0 H7 H(CC[5a]HH) +MH0 H8 H(CC[5a]CH) +MH0 H9 H(CC[5a]CH) +MH0 H10 H(CCCH) +MH0 H11 H(CCCH) +MH0 H13 H(CC[5a]HH) +MH0 H14 H(CC[5a]HH) +MH0 H15 H(CC[5a]HH) +MH0 H16 H(CC[5a]CH) +MH0 H17 H(CC[5a]CH) +MH0 H18 H(CCHH) +MH0 H19 H(CCHH) +MH0 H20 H(CCHH) +MH0 H21 H(CC[5a]HH) +MH0 H22 H(CC[5a]HH) +MH0 H23 H(CC[5a]HH) +MH0 H24 H(CC[5a]CH) +MH0 H25 H(CC[5a]CH) +MH0 H26 H(CCHH) +MH0 H27 H(CCHH) +MH0 H28 H(CCHH) +MH0 H29 H(CC[5a]HH) +MH0 H30 H(CC[5a]HH) +MH0 H31 H(CC[5a]HH) +MH0 H32 H(CC[5a]CH) +MH0 H33 H(CC[5a]CH) +MH0 H34 H(CCCH) +MH0 H35 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MH0 CBB CAB SING 1.517 0.020 1.517 0.020 -MH0 CAB C3B SING 1.503 0.013 1.503 0.013 -MH0 CMB C2B SING 1.501 0.014 1.501 0.014 -MH0 C3B C2B DOUB 1.362 0.020 1.362 0.020 -MH0 C3B C4B SING 1.446 0.016 1.446 0.016 -MH0 C2B C1B SING 1.418 0.020 1.418 0.020 -MH0 C4B CHC SING 1.382 0.019 1.382 0.019 -MH0 C4B NB DOUB 1.382 0.010 1.382 0.010 -MH0 CHC C1C DOUB 1.382 0.019 1.382 0.019 -MH0 C1B NB SING 1.382 0.010 1.382 0.010 -MH0 C1B CHB DOUB 1.382 0.019 1.382 0.019 -MH0 CMC C2C SING 1.501 0.014 1.501 0.014 -MH0 C1C C2C SING 1.418 0.020 1.418 0.020 -MH0 C1C NC SING 1.382 0.010 1.382 0.010 -MH0 NB FE SING 2.039 0.020 2.039 0.020 -MH0 CBC CAC SING 1.517 0.020 1.517 0.020 -MH0 CHB C4A SING 1.382 0.019 1.382 0.019 -MH0 C2C C3C DOUB 1.362 0.020 1.362 0.020 -MH0 NC FE SING 2.039 0.020 2.039 0.020 -MH0 NC C4C DOUB 1.382 0.010 1.382 0.010 -MH0 C3C C4C SING 1.446 0.016 1.446 0.016 -MH0 C3C CAC SING 1.503 0.013 1.503 0.013 -MH0 FE NA SING 2.039 0.020 2.039 0.020 -MH0 FE ND SING 2.039 0.020 2.039 0.020 -MH0 C4C CHD SING 1.382 0.019 1.382 0.019 -MH0 C4A NA DOUB 1.382 0.010 1.382 0.010 -MH0 C4A C3A SING 1.418 0.020 1.418 0.020 -MH0 CHD C1D DOUB 1.382 0.019 1.382 0.019 -MH0 NA C1A SING 1.382 0.010 1.382 0.010 -MH0 CMA C3A SING 1.501 0.014 1.501 0.014 -MH0 C3A C2A DOUB 1.362 0.020 1.362 0.020 -MH0 ND C1D SING 1.382 0.010 1.382 0.010 -MH0 ND C4D DOUB 1.382 0.010 1.382 0.010 -MH0 C1D C2D SING 1.418 0.020 1.418 0.020 -MH0 C1A C2A SING 1.446 0.016 1.446 0.016 -MH0 C1A CHA DOUB 1.382 0.019 1.382 0.019 -MH0 C2A CAA SING 1.505 0.013 1.505 0.013 -MH0 C4D CHA SING 1.382 0.019 1.382 0.019 -MH0 C4D C3D SING 1.446 0.016 1.446 0.016 -MH0 C2D CMD SING 1.501 0.014 1.501 0.014 -MH0 C2D C3D DOUB 1.362 0.020 1.362 0.020 -MH0 C3D CAD SING 1.505 0.013 1.505 0.013 -MH0 CAA CBA SING 1.523 0.011 1.523 0.011 -MH0 CAD CBD SING 1.523 0.011 1.523 0.011 -MH0 CBA CGA SING 1.500 0.012 1.500 0.012 -MH0 CBD CGD SING 1.500 0.012 1.500 0.012 -MH0 O1A CGA DOUB 1.211 0.019 1.211 0.019 -MH0 CGA O2A SING 1.311 0.019 1.311 0.019 -MH0 CGD O2D DOUB 1.211 0.019 1.211 0.019 -MH0 CGD O1D SING 1.311 0.019 1.311 0.019 -MH0 CHA H1 SING 1.082 0.013 0.948 0.020 -MH0 CHB H2 SING 1.082 0.013 0.948 0.020 -MH0 CHC H3 SING 1.082 0.013 0.948 0.020 -MH0 CHD H4 SING 1.082 0.013 0.948 0.020 -MH0 CMA H5 SING 1.089 0.010 0.969 0.019 -MH0 CMA H6 SING 1.089 0.010 0.969 0.019 -MH0 CMA H7 SING 1.089 0.010 0.969 0.019 -MH0 CAA H8 SING 1.089 0.010 0.982 0.017 -MH0 CAA H9 SING 1.089 0.010 0.982 0.017 -MH0 CBA H10 SING 1.089 0.010 0.978 0.020 -MH0 CBA H11 SING 1.089 0.010 0.978 0.020 -MH0 O2A H12 SING 0.970 0.012 0.888 0.020 -MH0 CMB H13 SING 1.089 0.010 0.969 0.019 -MH0 CMB H14 SING 1.089 0.010 0.969 0.019 -MH0 CMB H15 SING 1.089 0.010 0.969 0.019 -MH0 CAB H16 SING 1.089 0.010 0.984 0.018 -MH0 CAB H17 SING 1.089 0.010 0.984 0.018 -MH0 CBB H18 SING 1.089 0.010 0.972 0.020 -MH0 CBB H19 SING 1.089 0.010 0.972 0.020 -MH0 CBB H20 SING 1.089 0.010 0.972 0.020 -MH0 CMC H21 SING 1.089 0.010 0.969 0.019 -MH0 CMC H22 SING 1.089 0.010 0.969 0.019 -MH0 CMC H23 SING 1.089 0.010 0.969 0.019 -MH0 CAC H24 SING 1.089 0.010 0.984 0.018 -MH0 CAC H25 SING 1.089 0.010 0.984 0.018 -MH0 CBC H26 SING 1.089 0.010 0.972 0.020 -MH0 CBC H27 SING 1.089 0.010 0.972 0.020 -MH0 CBC H28 SING 1.089 0.010 0.972 0.020 -MH0 CMD H29 SING 1.089 0.010 0.969 0.019 -MH0 CMD H30 SING 1.089 0.010 0.969 0.019 -MH0 CMD H31 SING 1.089 0.010 0.969 0.019 -MH0 CAD H32 SING 1.089 0.010 0.982 0.017 -MH0 CAD H33 SING 1.089 0.010 0.982 0.017 -MH0 CBD H34 SING 1.089 0.010 0.978 0.020 -MH0 CBD H35 SING 1.089 0.010 0.978 0.020 -MH0 O1D H36 SING 0.970 0.012 0.888 0.020 +MH0 NB FE SING n 2.04 0.09 2.04 0.09 +MH0 NC FE SING n 2.04 0.09 2.04 0.09 +MH0 FE NA SING n 2.04 0.09 2.04 0.09 +MH0 FE ND SING n 2.04 0.09 2.04 0.09 +MH0 CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +MH0 C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +MH0 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +MH0 C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +MH0 C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +MH0 C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +MH0 CHC C4B SINGLE n 1.393 0.0200 1.393 0.0200 +MH0 C4B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +MH0 CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +MH0 C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +MH0 CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +MH0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +MH0 C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +MH0 C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +MH0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +MH0 CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +MH0 C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +MH0 C4C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +MH0 C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +MH0 C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +MH0 CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +MH0 C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +MH0 C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +MH0 CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +MH0 C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +MH0 C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +MH0 C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +MH0 C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MH0 C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +MH0 C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +MH0 C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +MH0 CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +MH0 C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +MH0 CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +MH0 C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +MH0 C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +MH0 C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +MH0 C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +MH0 CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +MH0 CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +MH0 CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +MH0 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +MH0 CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +MH0 CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +MH0 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +MH0 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +MH0 CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +MH0 CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 +MH0 CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 +MH0 CHD H4 SINGLE n 1.085 0.0150 0.948 0.0107 +MH0 CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +MH0 CAA H9 SINGLE n 1.092 0.0100 0.983 0.0149 +MH0 CBA H10 SINGLE n 1.092 0.0100 0.985 0.0125 +MH0 CBA H11 SINGLE n 1.092 0.0100 0.985 0.0125 +MH0 CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CAB H16 SINGLE n 1.092 0.0100 0.985 0.0107 +MH0 CAB H17 SINGLE n 1.092 0.0100 0.985 0.0107 +MH0 CBB H18 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CBB H19 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CBB H20 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMC H22 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMC H23 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CAC H24 SINGLE n 1.092 0.0100 0.985 0.0107 +MH0 CAC H25 SINGLE n 1.092 0.0100 0.985 0.0107 +MH0 CBC H26 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CBC H27 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CBC H28 SINGLE n 1.092 0.0100 0.975 0.0134 +MH0 CMD H29 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMD H30 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CMD H31 SINGLE n 1.092 0.0100 0.971 0.0135 +MH0 CAD H32 SINGLE n 1.092 0.0100 0.983 0.0149 +MH0 CAD H33 SINGLE n 1.092 0.0100 0.983 0.0149 +MH0 CBD H34 SINGLE n 1.092 0.0100 0.985 0.0125 +MH0 CBD H35 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -202,164 +282,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MH0 C1A CHA C4D 124.711 1.50 -MH0 C1A CHA H1 117.644 0.74 -MH0 C4D CHA H1 117.644 0.74 -MH0 C1B CHB C4A 124.711 1.50 -MH0 C1B CHB H2 117.644 0.74 -MH0 C4A CHB H2 117.644 0.74 -MH0 C4B CHC C1C 124.711 1.50 -MH0 C4B CHC H3 117.644 0.74 -MH0 C1C CHC H3 117.644 0.74 -MH0 C4C CHD C1D 124.711 1.50 -MH0 C4C CHD H4 117.644 0.74 -MH0 C1D CHD H4 117.644 0.74 -MH0 NA C1A C2A 109.854 0.74 -MH0 NA C1A CHA 120.386 0.83 -MH0 C2A C1A CHA 129.760 1.03 -MH0 C3A C2A C1A 105.664 2.79 -MH0 C3A C2A CAA 128.778 0.89 -MH0 C1A C2A CAA 125.558 0.97 -MH0 C4A C3A CMA 125.896 1.61 -MH0 C4A C3A C2A 108.072 1.88 -MH0 CMA C3A C2A 126.032 2.46 -MH0 CHB C4A NA 120.386 0.83 -MH0 CHB C4A C3A 129.760 2.29 -MH0 NA C4A C3A 109.854 0.74 -MH0 C3A CMA H5 109.504 0.31 -MH0 C3A CMA H6 109.504 0.31 -MH0 C3A CMA H7 109.504 0.31 -MH0 H5 CMA H6 109.268 1.46 -MH0 H5 CMA H7 109.268 1.46 -MH0 H6 CMA H7 109.268 1.46 -MH0 C2A CAA CBA 113.577 0.19 -MH0 C2A CAA H8 108.929 0.59 -MH0 C2A CAA H9 108.929 0.59 -MH0 CBA CAA H8 109.002 1.44 -MH0 CBA CAA H9 109.002 1.44 -MH0 H8 CAA H9 107.813 0.92 -MH0 CAA CBA CGA 113.874 1.88 -MH0 CAA CBA H10 108.801 1.64 -MH0 CAA CBA H11 108.801 1.64 -MH0 CGA CBA H10 108.528 0.87 -MH0 CGA CBA H11 108.528 0.87 -MH0 H10 CBA H11 107.724 1.61 -MH0 CBA CGA O1A 123.754 1.42 -MH0 CBA CGA O2A 113.315 1.57 -MH0 O1A CGA O2A 122.931 1.34 -MH0 CGA O2A H12 110.447 3.00 -MH0 C2B C1B NB 109.854 0.74 -MH0 C2B C1B CHB 129.760 2.29 -MH0 NB C1B CHB 120.386 0.83 -MH0 CMB C2B C3B 126.032 2.46 -MH0 CMB C2B C1B 125.896 1.61 -MH0 C3B C2B C1B 108.072 1.88 -MH0 CAB C3B C2B 128.256 2.02 -MH0 CAB C3B C4B 126.080 2.38 -MH0 C2B C3B C4B 105.664 2.79 -MH0 C3B C4B CHC 129.760 1.03 -MH0 C3B C4B NB 109.854 0.74 -MH0 CHC C4B NB 120.386 0.83 -MH0 C2B CMB H13 109.504 0.31 -MH0 C2B CMB H14 109.504 0.31 -MH0 C2B CMB H15 109.504 0.31 -MH0 H13 CMB H14 109.268 1.46 -MH0 H13 CMB H15 109.268 1.46 -MH0 H14 CMB H15 109.268 1.46 -MH0 CBB CAB C3B 112.693 1.40 -MH0 CBB CAB H16 108.933 1.31 -MH0 CBB CAB H17 108.933 1.31 -MH0 C3B CAB H16 109.320 1.72 -MH0 C3B CAB H17 109.320 1.72 -MH0 H16 CAB H17 107.576 1.91 -MH0 CAB CBB H18 109.564 1.54 -MH0 CAB CBB H19 109.564 1.54 -MH0 CAB CBB H20 109.564 1.54 -MH0 H18 CBB H19 109.338 1.56 -MH0 H18 CBB H20 109.338 1.56 -MH0 H19 CBB H20 109.338 1.56 -MH0 CHC C1C C2C 129.760 2.29 -MH0 CHC C1C NC 120.386 0.83 -MH0 C2C C1C NC 109.854 0.74 -MH0 CMC C2C C1C 125.896 1.61 -MH0 CMC C2C C3C 126.032 2.46 -MH0 C1C C2C C3C 108.072 1.88 -MH0 C2C C3C C4C 105.664 2.79 -MH0 C2C C3C CAC 128.256 2.02 -MH0 C4C C3C CAC 126.080 2.38 -MH0 NC C4C C3C 109.854 0.74 -MH0 NC C4C CHD 120.386 0.83 -MH0 C3C C4C CHD 129.760 1.03 -MH0 C2C CMC H21 109.504 0.31 -MH0 C2C CMC H22 109.504 0.31 -MH0 C2C CMC H23 109.504 0.31 -MH0 H21 CMC H22 109.268 1.46 -MH0 H21 CMC H23 109.268 1.46 -MH0 H22 CMC H23 109.268 1.46 -MH0 CBC CAC C3C 112.693 1.40 -MH0 CBC CAC H24 108.933 1.31 -MH0 CBC CAC H25 108.933 1.31 -MH0 C3C CAC H24 109.320 1.72 -MH0 C3C CAC H25 109.320 1.72 -MH0 H24 CAC H25 107.576 1.91 -MH0 CAC CBC H26 109.564 1.54 -MH0 CAC CBC H27 109.564 1.54 -MH0 CAC CBC H28 109.564 1.54 -MH0 H26 CBC H27 109.338 1.56 -MH0 H26 CBC H28 109.338 1.56 -MH0 H27 CBC H28 109.338 1.56 -MH0 CHD C1D ND 120.386 0.83 -MH0 CHD C1D C2D 129.760 2.29 -MH0 ND C1D C2D 109.854 0.74 -MH0 C1D C2D CMD 125.896 1.61 -MH0 C1D C2D C3D 108.072 1.88 -MH0 CMD C2D C3D 126.032 2.46 -MH0 C4D C3D C2D 105.664 2.79 -MH0 C4D C3D CAD 125.558 0.97 -MH0 C2D C3D CAD 128.778 0.89 -MH0 ND C4D CHA 120.386 0.83 -MH0 ND C4D C3D 109.854 0.74 -MH0 CHA C4D C3D 129.760 1.03 -MH0 C2D CMD H29 109.504 0.31 -MH0 C2D CMD H30 109.504 0.31 -MH0 C2D CMD H31 109.504 0.31 -MH0 H29 CMD H30 109.268 1.46 -MH0 H29 CMD H31 109.268 1.46 -MH0 H30 CMD H31 109.268 1.46 -MH0 C3D CAD CBD 113.577 0.19 -MH0 C3D CAD H32 108.929 0.59 -MH0 C3D CAD H33 108.929 0.59 -MH0 CBD CAD H32 109.002 1.44 -MH0 CBD CAD H33 109.002 1.44 -MH0 H32 CAD H33 107.813 0.92 -MH0 CAD CBD CGD 113.874 1.88 -MH0 CAD CBD H34 108.801 1.64 -MH0 CAD CBD H35 108.801 1.64 -MH0 CGD CBD H34 108.528 0.87 -MH0 CGD CBD H35 108.528 0.87 -MH0 H34 CBD H35 107.724 1.61 -MH0 CBD CGD O2D 123.754 1.42 -MH0 CBD CGD O1D 113.315 1.57 -MH0 O2D CGD O1D 122.931 1.34 -MH0 CGD O1D H36 110.447 3.00 -MH0 FE NA C4A 118.172 3.00 -MH0 FE NA C1A 118.172 3.00 -MH0 C4A NA C1A 106.556 0.24 -MH0 C4B NB C1B 106.556 0.24 -MH0 C4B NB FE 118.172 3.00 -MH0 C1B NB FE 118.172 3.00 -MH0 C1C NC FE 118.172 3.00 -MH0 C1C NC C4C 106.556 0.24 -MH0 FE NC C4C 118.172 3.00 -MH0 FE ND C1D 118.172 3.00 -MH0 FE ND C4D 118.172 3.00 -MH0 C1D ND C4D 106.556 0.24 -MH0 NB FE NC 90.000 3.00 -MH0 NB FE NA 90.000 3.00 -MH0 NB FE ND 180.000 3.00 -MH0 NC FE NA 180.000 3.00 -MH0 NC FE ND 90.000 3.00 -MH0 NA FE ND 90.000 3.00 +MH0 C1A CHA C4D 124.237 3.00 +MH0 C1A CHA H1 117.882 3.00 +MH0 C4D CHA H1 117.882 3.00 +MH0 C1B CHB C4A 124.237 3.00 +MH0 C1B CHB H2 117.882 3.00 +MH0 C4A CHB H2 117.882 3.00 +MH0 C4B CHC C1C 124.237 3.00 +MH0 C4B CHC H3 117.882 3.00 +MH0 C1C CHC H3 117.882 3.00 +MH0 C4C CHD C1D 124.237 3.00 +MH0 C4C CHD H4 117.882 3.00 +MH0 C1D CHD H4 117.882 3.00 +MH0 NA C1A C2A 108.743 1.50 +MH0 NA C1A CHA 122.751 3.00 +MH0 C2A C1A CHA 128.506 3.00 +MH0 C3A C2A C1A 108.632 3.00 +MH0 C3A C2A CAA 125.990 1.50 +MH0 C1A C2A CAA 125.377 3.00 +MH0 C4A C3A CMA 126.624 1.50 +MH0 C4A C3A C2A 108.632 3.00 +MH0 CMA C3A C2A 124.744 3.00 +MH0 CHB C4A NA 122.751 3.00 +MH0 CHB C4A C3A 128.506 3.00 +MH0 NA C4A C3A 108.743 1.50 +MH0 C3A CMA H5 109.572 1.50 +MH0 C3A CMA H6 109.572 1.50 +MH0 C3A CMA H7 109.572 1.50 +MH0 H5 CMA H6 109.322 1.87 +MH0 H5 CMA H7 109.322 1.87 +MH0 H6 CMA H7 109.322 1.87 +MH0 C2A CAA CBA 113.932 3.00 +MH0 C2A CAA H8 109.001 1.50 +MH0 C2A CAA H9 109.001 1.50 +MH0 CBA CAA H8 108.631 1.50 +MH0 CBA CAA H9 108.631 1.50 +MH0 H8 CAA H9 107.419 2.31 +MH0 CAA CBA CGA 114.716 3.00 +MH0 CAA CBA H10 108.790 1.50 +MH0 CAA CBA H11 108.790 1.50 +MH0 CGA CBA H10 108.586 1.50 +MH0 CGA CBA H11 108.586 1.50 +MH0 H10 CBA H11 107.505 1.50 +MH0 CBA CGA O1A 117.968 3.00 +MH0 CBA CGA O2A 117.968 3.00 +MH0 O1A CGA O2A 124.063 1.82 +MH0 C2B C1B NB 108.743 1.50 +MH0 C2B C1B CHB 128.506 3.00 +MH0 NB C1B CHB 122.751 3.00 +MH0 CMB C2B C3B 124.744 3.00 +MH0 CMB C2B C1B 126.624 1.50 +MH0 C3B C2B C1B 108.632 3.00 +MH0 CAB C3B C2B 125.891 1.50 +MH0 CAB C3B C4B 125.476 3.00 +MH0 C2B C3B C4B 108.632 3.00 +MH0 C3B C4B CHC 128.506 3.00 +MH0 C3B C4B NB 108.743 1.50 +MH0 CHC C4B NB 122.751 3.00 +MH0 C2B CMB H13 109.572 1.50 +MH0 C2B CMB H14 109.572 1.50 +MH0 C2B CMB H15 109.572 1.50 +MH0 H13 CMB H14 109.322 1.87 +MH0 H13 CMB H15 109.322 1.87 +MH0 H14 CMB H15 109.322 1.87 +MH0 CBB CAB C3B 112.705 1.50 +MH0 CBB CAB H16 108.996 1.50 +MH0 CBB CAB H17 108.996 1.50 +MH0 C3B CAB H16 109.068 1.50 +MH0 C3B CAB H17 109.068 1.50 +MH0 H16 CAB H17 107.849 1.50 +MH0 CAB CBB H18 109.532 1.50 +MH0 CAB CBB H19 109.532 1.50 +MH0 CAB CBB H20 109.532 1.50 +MH0 H18 CBB H19 109.323 2.47 +MH0 H18 CBB H20 109.323 2.47 +MH0 H19 CBB H20 109.323 2.47 +MH0 CHC C1C C2C 128.506 3.00 +MH0 CHC C1C NC 122.751 3.00 +MH0 C2C C1C NC 108.743 1.50 +MH0 CMC C2C C1C 126.624 1.50 +MH0 CMC C2C C3C 124.744 3.00 +MH0 C1C C2C C3C 108.632 3.00 +MH0 C2C C3C C4C 108.632 3.00 +MH0 C2C C3C CAC 125.891 1.50 +MH0 C4C C3C CAC 125.476 3.00 +MH0 NC C4C C3C 108.743 1.50 +MH0 NC C4C CHD 122.751 3.00 +MH0 C3C C4C CHD 128.506 3.00 +MH0 C2C CMC H21 109.572 1.50 +MH0 C2C CMC H22 109.572 1.50 +MH0 C2C CMC H23 109.572 1.50 +MH0 H21 CMC H22 109.322 1.87 +MH0 H21 CMC H23 109.322 1.87 +MH0 H22 CMC H23 109.322 1.87 +MH0 CBC CAC C3C 112.705 1.50 +MH0 CBC CAC H24 108.996 1.50 +MH0 CBC CAC H25 108.996 1.50 +MH0 C3C CAC H24 109.068 1.50 +MH0 C3C CAC H25 109.068 1.50 +MH0 H24 CAC H25 107.849 1.50 +MH0 CAC CBC H26 109.532 1.50 +MH0 CAC CBC H27 109.532 1.50 +MH0 CAC CBC H28 109.532 1.50 +MH0 H26 CBC H27 109.323 2.47 +MH0 H26 CBC H28 109.323 2.47 +MH0 H27 CBC H28 109.323 2.47 +MH0 CHD C1D ND 122.751 3.00 +MH0 CHD C1D C2D 128.506 3.00 +MH0 ND C1D C2D 108.743 1.50 +MH0 C1D C2D CMD 126.624 1.50 +MH0 C1D C2D C3D 108.632 3.00 +MH0 CMD C2D C3D 124.744 3.00 +MH0 C4D C3D C2D 108.632 3.00 +MH0 C4D C3D CAD 125.377 3.00 +MH0 C2D C3D CAD 125.990 1.50 +MH0 ND C4D CHA 122.751 3.00 +MH0 ND C4D C3D 108.743 1.50 +MH0 CHA C4D C3D 128.506 3.00 +MH0 C2D CMD H29 109.572 1.50 +MH0 C2D CMD H30 109.572 1.50 +MH0 C2D CMD H31 109.572 1.50 +MH0 H29 CMD H30 109.322 1.87 +MH0 H29 CMD H31 109.322 1.87 +MH0 H30 CMD H31 109.322 1.87 +MH0 C3D CAD CBD 113.932 3.00 +MH0 C3D CAD H32 109.001 1.50 +MH0 C3D CAD H33 109.001 1.50 +MH0 CBD CAD H32 108.631 1.50 +MH0 CBD CAD H33 108.631 1.50 +MH0 H32 CAD H33 107.419 2.31 +MH0 CAD CBD CGD 114.716 3.00 +MH0 CAD CBD H34 108.790 1.50 +MH0 CAD CBD H35 108.790 1.50 +MH0 CGD CBD H34 108.586 1.50 +MH0 CGD CBD H35 108.586 1.50 +MH0 H34 CBD H35 107.505 1.50 +MH0 CBD CGD O2D 117.968 3.00 +MH0 CBD CGD O1D 117.968 3.00 +MH0 O2D CGD O1D 124.063 1.82 +MH0 C4A NA C1A 105.249 3.00 +MH0 C4B NB C1B 105.249 3.00 +MH0 C1C NC C4C 105.249 3.00 +MH0 C1D ND C4D 105.249 3.00 +MH0 NC FE ND 90.0 5.0 +MH0 NC FE NB 90.0 5.0 +MH0 NC FE NA 180.0 5.0 +MH0 ND FE NB 180.0 5.0 +MH0 ND FE NA 90.0 5.0 +MH0 NB FE NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -371,321 +441,174 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MH0 P_sp2_sp2_1 C2A C1A NA C4A 0.000 10.00 2 -MH0 sp2_sp2_1 C2A C1A NA FE 180.000 5.00 2 -MH0 P_sp2_sp2_2 CHA C1A NA C4A 180.000 10.00 2 -MH0 sp2_sp2_2 CHA C1A NA FE 0.000 5.00 2 -MH0 sp2_sp2_3 CHB C4A NA FE 0.000 5.00 2 -MH0 P_sp2_sp2_3 CHB C4A NA C1A 180.000 10.00 2 -MH0 sp2_sp2_4 C3A C4A NA FE 180.000 5.00 2 -MH0 P_sp2_sp2_4 C3A C4A NA C1A 0.000 10.00 2 -MH0 P_sp2_sp2_5 C2A C3A C4A NA 0.000 10.00 2 -MH0 P_sp2_sp2_6 C2A C3A C4A CHB 180.000 10.00 2 -MH0 P_sp2_sp2_7 CMA C3A C4A NA 180.000 10.00 2 -MH0 P_sp2_sp2_8 CMA C3A C4A CHB 0.000 10.00 2 -MH0 P_sp2_sp2_9 C1A C2A C3A C4A 0.000 10.00 2 -MH0 P_sp2_sp2_10 C1A C2A C3A CMA 180.000 10.00 2 -MH0 P_sp2_sp2_11 CAA C2A C3A C4A 180.000 10.00 2 -MH0 P_sp2_sp2_12 CAA C2A C3A CMA 0.000 10.00 2 -MH0 sp2_sp2_5 NA C1A CHA C4D 0.000 5.00 2 -MH0 sp2_sp2_6 NA C1A CHA H1 180.000 5.00 2 -MH0 sp2_sp2_7 C2A C1A CHA C4D 180.000 5.00 2 -MH0 sp2_sp2_8 C2A C1A CHA H1 0.000 5.00 2 -MH0 P_sp2_sp2_13 C2A C1A NA C4A 0.000 10.00 2 -MH0 sp2_sp2_9 C2A C1A NA FE 180.000 5.00 2 -MH0 P_sp2_sp2_14 CHA C1A NA C4A 180.000 10.00 2 -MH0 sp2_sp2_10 CHA C1A NA FE 0.000 5.00 2 -MH0 other_tor_1 NB FE NA C4A 0.000 10.00 1 -MH0 other_tor_2 NB FE NA C1A 180.000 10.00 1 -MH0 other_tor_3 NB FE ND C1D 90.000 10.00 1 -MH0 other_tor_4 NB FE ND C4D -90.000 10.00 1 -MH0 sp2_sp2_11 CHA C4D ND FE 0.000 5.00 2 -MH0 P_sp2_sp2_15 CHA C4D ND C1D 180.000 10.00 2 -MH0 sp2_sp2_12 C3D C4D ND FE 180.000 5.00 2 -MH0 P_sp2_sp2_16 C3D C4D ND C1D 0.000 10.00 2 -MH0 P_sp2_sp2_17 NB C1B C2B C3B 0.000 10.00 2 -MH0 P_sp2_sp2_18 NB C1B C2B CMB 180.000 10.00 2 -MH0 P_sp2_sp2_19 CHB C1B C2B C3B 180.000 10.00 2 -MH0 P_sp2_sp2_20 CHB C1B C2B CMB 0.000 10.00 2 -MH0 P_sp2_sp2_21 C1B C2B C3B C4B 0.000 10.00 2 -MH0 P_sp2_sp2_22 C1B C2B C3B CAB 180.000 10.00 2 -MH0 P_sp2_sp2_23 CMB C2B C3B C4B 180.000 10.00 2 -MH0 P_sp2_sp2_24 CMB C2B C3B CAB 0.000 10.00 2 -MH0 P_sp2_sp2_25 C2B C3B C4B NB 0.000 10.00 2 -MH0 P_sp2_sp2_26 C2B C3B C4B CHC 180.000 10.00 2 -MH0 P_sp2_sp2_27 CAB C3B C4B NB 180.000 10.00 2 -MH0 P_sp2_sp2_28 CAB C3B C4B CHC 0.000 10.00 2 -MH0 P_sp2_sp2_29 C3B C4B NB C1B 0.000 10.00 2 -MH0 sp2_sp2_13 C3B C4B NB FE 180.000 5.00 2 -MH0 P_sp2_sp2_30 CHC C4B NB C1B 180.000 10.00 2 -MH0 sp2_sp2_14 CHC C4B NB FE 0.000 5.00 2 -MH0 sp2_sp2_15 NB C1B CHB C4A 0.000 5.00 2 -MH0 sp2_sp2_16 NB C1B CHB H2 180.000 5.00 2 -MH0 sp2_sp2_17 C2B C1B CHB C4A 180.000 5.00 2 -MH0 sp2_sp2_18 C2B C1B CHB H2 0.000 5.00 2 -MH0 P_sp2_sp2_31 C2B C1B NB C4B 0.000 10.00 2 -MH0 sp2_sp2_19 C2B C1B NB FE 180.000 5.00 2 -MH0 P_sp2_sp2_32 CHB C1B NB C4B 180.000 10.00 2 -MH0 sp2_sp2_20 CHB C1B NB FE 0.000 5.00 2 -MH0 other_tor_5 NC FE NB C4B 0.000 10.00 1 -MH0 other_tor_6 NC FE NB C1B 180.000 10.00 1 -MH0 other_tor_7 NB FE NA C4A 0.000 10.00 1 -MH0 other_tor_8 NB FE NA C1A 180.000 10.00 1 -MH0 sp2_sp2_21 CHB C4A NA FE 0.000 5.00 2 -MH0 P_sp2_sp2_33 CHB C4A NA C1A 180.000 10.00 2 -MH0 sp2_sp2_22 C3A C4A NA FE 180.000 5.00 2 -MH0 P_sp2_sp2_34 C3A C4A NA C1A 0.000 10.00 2 -MH0 P_sp2_sp2_35 NC C1C C2C C3C 0.000 10.00 2 -MH0 P_sp2_sp2_36 NC C1C C2C CMC 180.000 10.00 2 -MH0 P_sp2_sp2_37 CHC C1C C2C C3C 180.000 10.00 2 -MH0 P_sp2_sp2_38 CHC C1C C2C CMC 0.000 10.00 2 -MH0 P_sp2_sp2_39 C1C C2C C3C C4C 0.000 10.00 2 -MH0 P_sp2_sp2_40 C1C C2C C3C CAC 180.000 10.00 2 -MH0 P_sp2_sp2_41 CMC C2C C3C C4C 180.000 10.00 2 -MH0 P_sp2_sp2_42 CMC C2C C3C CAC 0.000 10.00 2 -MH0 P_sp2_sp2_43 C2C C3C C4C NC 0.000 10.00 2 -MH0 P_sp2_sp2_44 C2C C3C C4C CHD 180.000 10.00 2 -MH0 P_sp2_sp2_45 CAC C3C C4C NC 180.000 10.00 2 -MH0 P_sp2_sp2_46 CAC C3C C4C CHD 0.000 10.00 2 -MH0 P_sp2_sp2_47 C3C C4C NC C1C 0.000 10.00 2 -MH0 sp2_sp2_23 C3C C4C NC FE 180.000 5.00 2 -MH0 P_sp2_sp2_48 CHD C4C NC C1C 180.000 10.00 2 -MH0 sp2_sp2_24 CHD C4C NC FE 0.000 5.00 2 -MH0 sp2_sp2_25 NB C4B CHC C1C 0.000 5.00 2 -MH0 sp2_sp2_26 NB C4B CHC H3 180.000 5.00 2 -MH0 sp2_sp2_27 C3B C4B CHC C1C 180.000 5.00 2 -MH0 sp2_sp2_28 C3B C4B CHC H3 0.000 5.00 2 -MH0 P_sp2_sp2_49 C3B C4B NB C1B 0.000 10.00 2 -MH0 sp2_sp2_29 C3B C4B NB FE 180.000 5.00 2 -MH0 P_sp2_sp2_50 CHC C4B NB C1B 180.000 10.00 2 -MH0 sp2_sp2_30 CHC C4B NB FE 0.000 5.00 2 -MH0 other_tor_9 NC FE NB C4B 0.000 10.00 1 -MH0 other_tor_10 NC FE NB C1B 180.000 10.00 1 -MH0 other_tor_11 NB FE NC C1C 0.000 10.00 1 -MH0 other_tor_12 NB FE NC C4C 180.000 10.00 1 -MH0 sp2_sp2_31 CHC C1C NC FE 0.000 5.00 2 -MH0 P_sp2_sp2_51 CHC C1C NC C4C 180.000 10.00 2 -MH0 sp2_sp2_32 C2C C1C NC FE 180.000 5.00 2 -MH0 P_sp2_sp2_52 C2C C1C NC C4C 0.000 10.00 2 -MH0 sp2_sp2_33 CHD C1D ND FE 0.000 5.00 2 -MH0 P_sp2_sp2_53 CHD C1D ND C4D 180.000 10.00 2 -MH0 sp2_sp2_34 C2D C1D ND FE 180.000 5.00 2 -MH0 P_sp2_sp2_54 C2D C1D ND C4D 0.000 10.00 2 -MH0 sp2_sp2_35 CHA C4D ND FE 0.000 5.00 2 -MH0 P_sp2_sp2_55 CHA C4D ND C1D 180.000 10.00 2 -MH0 sp2_sp2_36 C3D C4D ND FE 180.000 5.00 2 -MH0 P_sp2_sp2_56 C3D C4D ND C1D 0.000 10.00 2 -MH0 P_sp2_sp2_57 C2D C3D C4D ND 0.000 10.00 2 -MH0 P_sp2_sp2_58 C2D C3D C4D CHA 180.000 10.00 2 -MH0 P_sp2_sp2_59 CAD C3D C4D ND 180.000 10.00 2 -MH0 P_sp2_sp2_60 CAD C3D C4D CHA 0.000 10.00 2 -MH0 P_sp2_sp2_61 C1D C2D C3D C4D 0.000 10.00 2 -MH0 P_sp2_sp2_62 C1D C2D C3D CAD 180.000 10.00 2 -MH0 P_sp2_sp2_63 CMD C2D C3D C4D 180.000 10.00 2 -MH0 P_sp2_sp2_64 CMD C2D C3D CAD 0.000 10.00 2 -MH0 sp2_sp2_37 NC C4C CHD C1D 0.000 5.00 2 -MH0 sp2_sp2_38 NC C4C CHD H4 180.000 5.00 2 -MH0 sp2_sp2_39 C3C C4C CHD C1D 180.000 5.00 2 -MH0 sp2_sp2_40 C3C C4C CHD H4 0.000 5.00 2 -MH0 P_sp2_sp2_65 C3C C4C NC C1C 0.000 10.00 2 -MH0 sp2_sp2_41 C3C C4C NC FE 180.000 5.00 2 -MH0 P_sp2_sp2_66 CHD C4C NC C1C 180.000 10.00 2 -MH0 sp2_sp2_42 CHD C4C NC FE 0.000 5.00 2 -MH0 other_tor_13 NB FE NC C1C 0.000 10.00 1 -MH0 other_tor_14 NB FE NC C4C 180.000 10.00 1 -MH0 other_tor_15 NB FE ND C1D 90.000 10.00 1 -MH0 other_tor_16 NB FE ND C4D -90.000 10.00 1 -MH0 sp2_sp2_43 CHD C1D ND FE 0.000 5.00 2 -MH0 P_sp2_sp2_67 CHD C1D ND C4D 180.000 10.00 2 -MH0 sp2_sp2_44 C2D C1D ND FE 180.000 5.00 2 -MH0 P_sp2_sp2_68 C2D C1D ND C4D 0.000 10.00 2 -MH0 sp3_sp3_1 C3B CAB CBB H18 180.000 10.00 3 -MH0 sp3_sp3_2 C3B CAB CBB H19 -60.000 10.00 3 -MH0 sp3_sp3_3 C3B CAB CBB H20 60.000 10.00 3 -MH0 sp3_sp3_4 H16 CAB CBB H18 60.000 10.00 3 -MH0 sp3_sp3_5 H16 CAB CBB H19 180.000 10.00 3 -MH0 sp3_sp3_6 H16 CAB CBB H20 -60.000 10.00 3 -MH0 sp3_sp3_7 H17 CAB CBB H18 -60.000 10.00 3 -MH0 sp3_sp3_8 H17 CAB CBB H19 60.000 10.00 3 -MH0 sp3_sp3_9 H17 CAB CBB H20 180.000 10.00 3 -MH0 sp2_sp3_1 C2B C3B CAB H16 150.000 10.00 6 -MH0 sp2_sp3_2 C2B C3B CAB CBB -90.000 10.00 6 -MH0 sp2_sp3_3 C2B C3B CAB H17 30.000 10.00 6 -MH0 sp2_sp3_4 C4B C3B CAB H16 -30.000 10.00 6 -MH0 sp2_sp3_5 C4B C3B CAB CBB 90.000 10.00 6 -MH0 sp2_sp3_6 C4B C3B CAB H17 -150.000 10.00 6 -MH0 sp2_sp3_7 C3B C2B CMB H13 150.000 10.00 6 -MH0 sp2_sp3_8 C3B C2B CMB H14 -90.000 10.00 6 -MH0 sp2_sp3_9 C3B C2B CMB H15 30.000 10.00 6 -MH0 sp2_sp3_10 C1B C2B CMB H13 -30.000 10.00 6 -MH0 sp2_sp3_11 C1B C2B CMB H14 90.000 10.00 6 -MH0 sp2_sp3_12 C1B C2B CMB H15 -150.000 10.00 6 -MH0 sp2_sp2_45 NC C1C CHC C4B 0.000 5.00 2 -MH0 sp2_sp2_46 NC C1C CHC H3 180.000 5.00 2 -MH0 sp2_sp2_47 C2C C1C CHC C4B 180.000 5.00 2 -MH0 sp2_sp2_48 C2C C1C CHC H3 0.000 5.00 2 -MH0 sp2_sp3_13 C1C C2C CMC H21 150.000 10.00 6 -MH0 sp2_sp3_14 C1C C2C CMC H22 -90.000 10.00 6 -MH0 sp2_sp3_15 C1C C2C CMC H23 30.000 10.00 6 -MH0 sp2_sp3_16 C3C C2C CMC H21 -30.000 10.00 6 -MH0 sp2_sp3_17 C3C C2C CMC H22 90.000 10.00 6 -MH0 sp2_sp3_18 C3C C2C CMC H23 -150.000 10.00 6 -MH0 sp3_sp3_10 C3C CAC CBC H26 180.000 10.00 3 -MH0 sp3_sp3_11 C3C CAC CBC H27 -60.000 10.00 3 -MH0 sp3_sp3_12 C3C CAC CBC H28 60.000 10.00 3 -MH0 sp3_sp3_13 H24 CAC CBC H26 60.000 10.00 3 -MH0 sp3_sp3_14 H24 CAC CBC H27 180.000 10.00 3 -MH0 sp3_sp3_15 H24 CAC CBC H28 -60.000 10.00 3 -MH0 sp3_sp3_16 H25 CAC CBC H26 -60.000 10.00 3 -MH0 sp3_sp3_17 H25 CAC CBC H27 60.000 10.00 3 -MH0 sp3_sp3_18 H25 CAC CBC H28 180.000 10.00 3 -MH0 sp2_sp2_49 NA C4A CHB C1B 0.000 5.00 2 -MH0 sp2_sp2_50 NA C4A CHB H2 180.000 5.00 2 -MH0 sp2_sp2_51 C3A C4A CHB C1B 180.000 5.00 2 -MH0 sp2_sp2_52 C3A C4A CHB H2 0.000 5.00 2 -MH0 sp2_sp3_19 C2C C3C CAC H24 150.000 10.00 6 -MH0 sp2_sp3_20 C2C C3C CAC CBC -90.000 10.00 6 -MH0 sp2_sp3_21 C2C C3C CAC H25 30.000 10.00 6 -MH0 sp2_sp3_22 C4C C3C CAC H24 -30.000 10.00 6 -MH0 sp2_sp3_23 C4C C3C CAC CBC 90.000 10.00 6 -MH0 sp2_sp3_24 C4C C3C CAC H25 -150.000 10.00 6 -MH0 sp2_sp2_53 ND C1D CHD C4C 0.000 5.00 2 -MH0 sp2_sp2_54 ND C1D CHD H4 180.000 5.00 2 -MH0 sp2_sp2_55 C2D C1D CHD C4C 180.000 5.00 2 -MH0 sp2_sp2_56 C2D C1D CHD H4 0.000 5.00 2 -MH0 sp2_sp3_25 C4A C3A CMA H5 150.000 10.00 6 -MH0 sp2_sp3_26 C4A C3A CMA H6 -90.000 10.00 6 -MH0 sp2_sp3_27 C4A C3A CMA H7 30.000 10.00 6 -MH0 sp2_sp3_28 C2A C3A CMA H5 -30.000 10.00 6 -MH0 sp2_sp3_29 C2A C3A CMA H6 90.000 10.00 6 -MH0 sp2_sp3_30 C2A C3A CMA H7 -150.000 10.00 6 -MH0 P_sp2_sp2_69 ND C1D C2D C3D 0.000 10.00 2 -MH0 P_sp2_sp2_70 ND C1D C2D CMD 180.000 10.00 2 -MH0 P_sp2_sp2_71 CHD C1D C2D C3D 180.000 10.00 2 -MH0 P_sp2_sp2_72 CHD C1D C2D CMD 0.000 10.00 2 -MH0 P_sp2_sp2_73 NA C1A C2A C3A 0.000 10.00 2 -MH0 P_sp2_sp2_74 NA C1A C2A CAA 180.000 10.00 2 -MH0 P_sp2_sp2_75 CHA C1A C2A C3A 180.000 10.00 2 -MH0 P_sp2_sp2_76 CHA C1A C2A CAA 0.000 10.00 2 -MH0 sp2_sp3_31 C3A C2A CAA H8 150.000 10.00 6 -MH0 sp2_sp3_32 C3A C2A CAA CBA -90.000 10.00 6 -MH0 sp2_sp3_33 C3A C2A CAA H9 30.000 10.00 6 -MH0 sp2_sp3_34 C1A C2A CAA H8 -30.000 10.00 6 -MH0 sp2_sp3_35 C1A C2A CAA CBA 90.000 10.00 6 -MH0 sp2_sp3_36 C1A C2A CAA H9 -150.000 10.00 6 -MH0 sp2_sp2_57 ND C4D CHA C1A 0.000 5.00 2 -MH0 sp2_sp2_58 ND C4D CHA H1 180.000 5.00 2 -MH0 sp2_sp2_59 C3D C4D CHA C1A 180.000 5.00 2 -MH0 sp2_sp2_60 C3D C4D CHA H1 0.000 5.00 2 -MH0 sp2_sp3_37 C1D C2D CMD H29 150.000 10.00 6 -MH0 sp2_sp3_38 C1D C2D CMD H30 -90.000 10.00 6 -MH0 sp2_sp3_39 C1D C2D CMD H31 30.000 10.00 6 -MH0 sp2_sp3_40 C3D C2D CMD H29 -30.000 10.00 6 -MH0 sp2_sp3_41 C3D C2D CMD H30 90.000 10.00 6 -MH0 sp2_sp3_42 C3D C2D CMD H31 -150.000 10.00 6 -MH0 sp2_sp3_43 C4D C3D CAD H32 150.000 10.00 6 -MH0 sp2_sp3_44 C4D C3D CAD CBD -90.000 10.00 6 -MH0 sp2_sp3_45 C4D C3D CAD H33 30.000 10.00 6 -MH0 sp2_sp3_46 C2D C3D CAD H32 -30.000 10.00 6 -MH0 sp2_sp3_47 C2D C3D CAD CBD 90.000 10.00 6 -MH0 sp2_sp3_48 C2D C3D CAD H33 -150.000 10.00 6 -MH0 sp3_sp3_19 C2A CAA CBA CGA 180.000 10.00 3 -MH0 sp3_sp3_20 C2A CAA CBA H10 -60.000 10.00 3 -MH0 sp3_sp3_21 C2A CAA CBA H11 60.000 10.00 3 -MH0 sp3_sp3_22 H8 CAA CBA CGA 60.000 10.00 3 -MH0 sp3_sp3_23 H8 CAA CBA H10 180.000 10.00 3 -MH0 sp3_sp3_24 H8 CAA CBA H11 -60.000 10.00 3 -MH0 sp3_sp3_25 H9 CAA CBA CGA -60.000 10.00 3 -MH0 sp3_sp3_26 H9 CAA CBA H10 60.000 10.00 3 -MH0 sp3_sp3_27 H9 CAA CBA H11 180.000 10.00 3 -MH0 sp3_sp3_28 C3D CAD CBD CGD 180.000 10.00 3 -MH0 sp3_sp3_29 C3D CAD CBD H34 -60.000 10.00 3 -MH0 sp3_sp3_30 C3D CAD CBD H35 60.000 10.00 3 -MH0 sp3_sp3_31 H32 CAD CBD CGD 60.000 10.00 3 -MH0 sp3_sp3_32 H32 CAD CBD H34 180.000 10.00 3 -MH0 sp3_sp3_33 H32 CAD CBD H35 -60.000 10.00 3 -MH0 sp3_sp3_34 H33 CAD CBD CGD -60.000 10.00 3 -MH0 sp3_sp3_35 H33 CAD CBD H34 60.000 10.00 3 -MH0 sp3_sp3_36 H33 CAD CBD H35 180.000 10.00 3 -MH0 sp2_sp3_49 O1A CGA CBA H10 0.000 10.00 6 -MH0 sp2_sp3_50 O1A CGA CBA CAA 120.000 10.00 6 -MH0 sp2_sp3_51 O1A CGA CBA H11 -120.000 10.00 6 -MH0 sp2_sp3_52 O2A CGA CBA H10 180.000 10.00 6 -MH0 sp2_sp3_53 O2A CGA CBA CAA -60.000 10.00 6 -MH0 sp2_sp3_54 O2A CGA CBA H11 60.000 10.00 6 -MH0 sp2_sp3_55 O2D CGD CBD H34 0.000 10.00 6 -MH0 sp2_sp3_56 O2D CGD CBD CAD 120.000 10.00 6 -MH0 sp2_sp3_57 O2D CGD CBD H35 -120.000 10.00 6 -MH0 sp2_sp3_58 O1D CGD CBD H34 180.000 10.00 6 -MH0 sp2_sp3_59 O1D CGD CBD CAD -60.000 10.00 6 -MH0 sp2_sp3_60 O1D CGD CBD H35 60.000 10.00 6 -MH0 sp2_sp2_61 CBA CGA O2A H12 180.000 5.00 2 -MH0 sp2_sp2_62 O1A CGA O2A H12 0.000 5.00 2 -MH0 sp2_sp2_63 CBD CGD O1D H36 180.000 5.00 2 -MH0 sp2_sp2_64 O2D CGD O1D H36 0.000 5.00 2 +MH0 sp2_sp2_93 C3D C4D CHA C1A 180.000 5.0 2 +MH0 sp2_sp2_96 ND C4D CHA H1 180.000 5.0 2 +MH0 sp2_sp2_89 C2A C1A CHA C4D 180.000 5.0 2 +MH0 sp2_sp2_92 NA C1A CHA H1 180.000 5.0 2 +MH0 sp2_sp3_50 O1A CGA CBA CAA 120.000 20.0 6 +MH0 const_13 NB C1B C2B C3B 0.000 0.0 1 +MH0 const_16 CHB C1B C2B CMB 0.000 0.0 1 +MH0 const_61 C2B C1B NB C4B 0.000 0.0 1 +MH0 const_17 C1B C2B C3B C4B 0.000 0.0 1 +MH0 const_20 CMB C2B C3B CAB 0.000 0.0 1 +MH0 sp2_sp3_7 C3B C2B CMB H13 150.000 20.0 6 +MH0 const_21 C2B C3B C4B NB 0.000 0.0 1 +MH0 const_24 CAB C3B C4B CHC 0.000 0.0 1 +MH0 sp2_sp3_2 C2B C3B CAB CBB -90.000 20.0 6 +MH0 const_25 C3B C4B NB C1B 0.000 0.0 1 +MH0 sp3_sp3_1 C3B CAB CBB H18 180.000 10.0 3 +MH0 sp2_sp2_63 C2B C1B CHB C4A 180.000 5.0 2 +MH0 sp2_sp2_66 NB C1B CHB H2 180.000 5.0 2 +MH0 sp2_sp2_69 C3A C4A CHB C1B 180.000 5.0 2 +MH0 sp2_sp2_72 NA C4A CHB H2 180.000 5.0 2 +MH0 const_27 NC C1C C2C C3C 0.000 0.0 1 +MH0 const_30 CHC C1C C2C CMC 0.000 0.0 1 +MH0 const_67 C2C C1C NC C4C 0.000 0.0 1 +MH0 const_31 C1C C2C C3C C4C 0.000 0.0 1 +MH0 const_34 CMC C2C C3C CAC 0.000 0.0 1 +MH0 sp2_sp3_13 C1C C2C CMC H21 150.000 20.0 6 +MH0 const_35 C2C C3C C4C NC 0.000 0.0 1 +MH0 const_38 CAC C3C C4C CHD 0.000 0.0 1 +MH0 sp2_sp3_20 C2C C3C CAC CBC -90.000 20.0 6 +MH0 const_39 C3C C4C NC C1C 0.000 0.0 1 +MH0 sp3_sp3_10 C3C CAC CBC H26 180.000 10.0 3 +MH0 const_81 ND C1D C2D C3D 0.000 0.0 1 +MH0 const_84 CHD C1D C2D CMD 0.000 0.0 1 +MH0 const_41 C2D C1D ND C4D 0.000 0.0 1 +MH0 const_49 C1D C2D C3D C4D 0.000 0.0 1 +MH0 const_52 CMD C2D C3D CAD 0.000 0.0 1 +MH0 sp2_sp3_37 C1D C2D CMD H29 150.000 20.0 6 +MH0 sp2_sp2_53 C3B C4B CHC C1C 180.000 5.0 2 +MH0 sp2_sp2_56 NB C4B CHC H3 180.000 5.0 2 +MH0 sp2_sp2_57 C2C C1C CHC C4B 180.000 5.0 2 +MH0 sp2_sp2_60 NC C1C CHC H3 180.000 5.0 2 +MH0 const_45 C2D C3D C4D ND 0.000 0.0 1 +MH0 const_48 CAD C3D C4D CHA 0.000 0.0 1 +MH0 sp2_sp3_44 C4D C3D CAD CBD -90.000 20.0 6 +MH0 const_43 C3D C4D ND C1D 0.000 0.0 1 +MH0 sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 +MH0 sp2_sp3_56 O2D CGD CBD CAD 120.000 20.0 6 +MH0 sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 +MH0 sp2_sp2_76 NC C4C CHD H4 180.000 5.0 2 +MH0 sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 +MH0 sp2_sp2_80 ND C1D CHD H4 180.000 5.0 2 +MH0 const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +MH0 const_85 NA C1A C2A C3A 0.000 0.0 1 +MH0 const_88 CHA C1A C2A CAA 0.000 0.0 1 +MH0 const_sp2_sp2_9 C1A C2A C3A C4A 0.000 0.0 1 +MH0 const_12 CAA C2A C3A CMA 0.000 0.0 1 +MH0 sp2_sp3_32 C3A C2A CAA CBA -90.000 20.0 6 +MH0 const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 +MH0 const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 +MH0 sp2_sp3_25 C4A C3A CMA H5 150.000 20.0 6 +MH0 const_sp2_sp2_3 C3A C4A NA C1A 0.000 0.0 1 +MH0 sp3_sp3_19 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MH0 plan-1 C1A 0.020 -MH0 plan-1 C4D 0.020 -MH0 plan-1 CHA 0.020 -MH0 plan-1 H1 0.020 -MH0 plan-2 C1B 0.020 -MH0 plan-2 C4A 0.020 -MH0 plan-2 CHB 0.020 -MH0 plan-2 H2 0.020 -MH0 plan-3 C1C 0.020 -MH0 plan-3 C4B 0.020 -MH0 plan-3 CHC 0.020 -MH0 plan-3 H3 0.020 -MH0 plan-4 C1D 0.020 -MH0 plan-4 C4C 0.020 -MH0 plan-4 CHD 0.020 -MH0 plan-4 H4 0.020 -MH0 plan-5 CBA 0.020 -MH0 plan-5 CGA 0.020 -MH0 plan-5 O1A 0.020 -MH0 plan-5 O2A 0.020 -MH0 plan-6 CBD 0.020 -MH0 plan-6 CGD 0.020 -MH0 plan-6 O1D 0.020 -MH0 plan-6 O2D 0.020 -MH0 plan-7 C1A 0.020 -MH0 plan-7 C2A 0.020 -MH0 plan-7 C3A 0.020 -MH0 plan-7 C4A 0.020 -MH0 plan-7 CAA 0.020 -MH0 plan-7 CHA 0.020 -MH0 plan-7 CHB 0.020 -MH0 plan-7 CMA 0.020 -MH0 plan-7 NA 0.020 -MH0 plan-8 C1B 0.020 -MH0 plan-8 C2B 0.020 -MH0 plan-8 C3B 0.020 -MH0 plan-8 C4B 0.020 -MH0 plan-8 CAB 0.020 -MH0 plan-8 CHB 0.020 -MH0 plan-8 CHC 0.020 -MH0 plan-8 CMB 0.020 -MH0 plan-8 NB 0.020 -MH0 plan-9 C1C 0.020 -MH0 plan-9 C2C 0.020 -MH0 plan-9 C3C 0.020 -MH0 plan-9 C4C 0.020 -MH0 plan-9 CAC 0.020 -MH0 plan-9 CHC 0.020 -MH0 plan-9 CHD 0.020 -MH0 plan-9 CMC 0.020 -MH0 plan-9 NC 0.020 -MH0 plan-10 C1D 0.020 -MH0 plan-10 C2D 0.020 -MH0 plan-10 C3D 0.020 -MH0 plan-10 C4D 0.020 -MH0 plan-10 CAD 0.020 -MH0 plan-10 CHA 0.020 -MH0 plan-10 CHD 0.020 -MH0 plan-10 CMD 0.020 -MH0 plan-10 ND 0.020 +MH0 plan-1 C1B 0.020 +MH0 plan-1 C2B 0.020 +MH0 plan-1 C3B 0.020 +MH0 plan-1 C4B 0.020 +MH0 plan-1 CAB 0.020 +MH0 plan-1 CHB 0.020 +MH0 plan-1 CHC 0.020 +MH0 plan-1 CMB 0.020 +MH0 plan-1 NB 0.020 +MH0 plan-2 C1C 0.020 +MH0 plan-2 C2C 0.020 +MH0 plan-2 C3C 0.020 +MH0 plan-2 C4C 0.020 +MH0 plan-2 CAC 0.020 +MH0 plan-2 CHC 0.020 +MH0 plan-2 CHD 0.020 +MH0 plan-2 CMC 0.020 +MH0 plan-2 NC 0.020 +MH0 plan-3 C1D 0.020 +MH0 plan-3 C2D 0.020 +MH0 plan-3 C3D 0.020 +MH0 plan-3 C4D 0.020 +MH0 plan-3 CAD 0.020 +MH0 plan-3 CHA 0.020 +MH0 plan-3 CHD 0.020 +MH0 plan-3 CMD 0.020 +MH0 plan-3 ND 0.020 +MH0 plan-4 C1A 0.020 +MH0 plan-4 C2A 0.020 +MH0 plan-4 C3A 0.020 +MH0 plan-4 C4A 0.020 +MH0 plan-4 CAA 0.020 +MH0 plan-4 CHA 0.020 +MH0 plan-4 CHB 0.020 +MH0 plan-4 CMA 0.020 +MH0 plan-4 NA 0.020 +MH0 plan-5 C1A 0.020 +MH0 plan-5 C4D 0.020 +MH0 plan-5 CHA 0.020 +MH0 plan-5 H1 0.020 +MH0 plan-6 C1B 0.020 +MH0 plan-6 C4A 0.020 +MH0 plan-6 CHB 0.020 +MH0 plan-6 H2 0.020 +MH0 plan-7 C1C 0.020 +MH0 plan-7 C4B 0.020 +MH0 plan-7 CHC 0.020 +MH0 plan-7 H3 0.020 +MH0 plan-8 C1D 0.020 +MH0 plan-8 C4C 0.020 +MH0 plan-8 CHD 0.020 +MH0 plan-8 H4 0.020 +MH0 plan-9 CBA 0.020 +MH0 plan-9 CGA 0.020 +MH0 plan-9 O1A 0.020 +MH0 plan-9 O2A 0.020 +MH0 plan-10 CBD 0.020 +MH0 plan-10 CGD 0.020 +MH0 plan-10 O1D 0.020 +MH0 plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MH0 ring-1 C1B YES +MH0 ring-1 C2B YES +MH0 ring-1 C3B YES +MH0 ring-1 C4B YES +MH0 ring-1 NB YES +MH0 ring-2 C1C YES +MH0 ring-2 C2C YES +MH0 ring-2 C3C YES +MH0 ring-2 C4C YES +MH0 ring-2 NC YES +MH0 ring-3 C1D YES +MH0 ring-3 C2D YES +MH0 ring-3 C3D YES +MH0 ring-3 C4D YES +MH0 ring-3 ND YES +MH0 ring-4 C1A YES +MH0 ring-4 C2A YES +MH0 ring-4 C3A YES +MH0 ring-4 C4A YES +MH0 ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MH0 acedrg 290 "dictionary generator" +MH0 acedrg_database 12 "data source" +MH0 rdkit 2019.09.1 "Chemoinformatics tool" +MH0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MH0 servalcat 0.4.62 'optimization tool' diff --git a/m/MH2.cif b/m/MH2.cif index 6ba48d0adc..2c5ee26c72 100644 --- a/m/MH2.cif +++ b/m/MH2.cif @@ -7,21 +7,23 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MH2 MH2 'MANGANESE ION, 1 HYDROXYL COORDINATE' NON-POLYMER 3 2 . +MH2 MH2 "MANGANESE ION, 1 HYDROXYL COORDINATED" NON-POLYMER 2 1 . data_comp_MH2 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MH2 O1 O OH1 0.000 0.000 0.000 0.000 -MH2 H2 H H 0.000 0.402 0.880 0.000 -MH2 MN MN MN 2.000 -1.800 0.019 0.000 +MH2 MN MN MN MN 1.00 6.154 9.416 15.772 +MH2 O1 O1 O O -1 6.704 8.636 13.901 +MH2 H2 H2 H H 0 5.992 8.446 13.447 loop_ _chem_comp_tree.comp_id @@ -30,20 +32,28 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MH2 O1 n/a MN START -MH2 H2 O1 . . -MH2 MN O1 . END +MH2 H2 O1 . . +MH2 MN O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MH2 O1 O(H) +MH2 H2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MH2 MN O1 single 2.085 0.020 2.085 0.020 -MH2 H2 O1 single 0.970 0.012 0.967 0.020 +MH2 MN O1 SING n 2.1 0.09 2.1 0.09 +MH2 O1 H2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -52,4 +62,21 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MH2 H2 O1 MN 120.000 3.000 +MH2 MN O1 H2 109.47 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MH2 acedrg 289 "dictionary generator" +MH2 acedrg_database 12 "data source" +MH2 rdkit 2019.09.1 "Chemoinformatics tool" +MH2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MH2 servalcat 0.4.62 'optimization tool' diff --git a/m/MHX.cif b/m/MHX.cif new file mode 100644 index 0000000000..689444d08c --- /dev/null +++ b/m/MHX.cif @@ -0,0 +1,210 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MHX MHX "Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)" NON-POLYMER 22 17 . + +data_comp_MHX + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MHX FE1 FE1 FE FE 7.00 -31.417 6.054 40.490 +MHX FE2 FE2 FE FE 9.00 -32.344 4.186 41.524 +MHX N1 N1 N N31 0 -30.928 3.037 38.481 +MHX C4 C4 C C -1 -30.067 7.065 41.147 +MHX C5 C5 C C -2 -32.283 6.043 42.084 +MHX C6 C6 C C -1 -34.104 4.193 41.900 +MHX C7 C7 C C -2 -31.760 3.734 43.165 +MHX S1 S1 S S1 -1 -30.117 4.153 40.802 +MHX S2 S2 S S1 -1 -32.889 4.700 39.306 +MHX O3 O3 O O 0 -33.021 8.664 39.486 +MHX N4 N4 N NSP 0 -29.133 7.758 41.605 +MHX O5 O5 O O 0 -32.682 6.900 43.136 +MHX N6 N6 N NSP 0 -35.328 4.225 42.159 +MHX O7 O7 O O 0 -31.300 3.383 44.456 +MHX C3 C3 C C -2 -32.323 7.515 39.925 +MHX C2 C2 C CH2 0 -31.943 3.961 37.954 +MHX C1 C1 C CH2 0 -29.716 3.527 39.155 +MHX C C C C -2 -32.511 2.300 41.149 +MHX O O O O 0 -32.632 0.917 40.879 +MHX H1 H1 H H 0 -30.697 2.417 37.828 +MHX H9 H9 H H 0 -32.550 3.476 37.373 +MHX H10 H10 H H 0 -31.512 4.668 37.445 +MHX H11 H11 H H 0 -29.316 4.242 38.632 +MHX H12 H12 H H 0 -29.078 2.800 39.240 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MHX N1 N(CHHS)2(H) +MHX C4 C(N) +MHX C5 C(O) +MHX C6 C(N) +MHX C7 C(O) +MHX S1 S(CHHN) +MHX S2 S(CHHN) +MHX O3 O(C) +MHX N4 N(C) +MHX O5 O(C) +MHX N6 N(C) +MHX O7 O(C) +MHX C3 C(O) +MHX C2 C(NCH)(H)2(S) +MHX C1 C(NCH)(H)2(S) +MHX C C(O) +MHX O O(C) +MHX H1 H(NCC) +MHX H9 H(CHNS) +MHX H10 H(CHNS) +MHX H11 H(CHNS) +MHX H12 H(CHNS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MHX S2 FE1 SING n 2.33 0.02 2.33 0.02 +MHX S2 FE2 SING n 2.34 0.01 2.34 0.01 +MHX C3 FE1 SING n 1.81 0.02 1.81 0.02 +MHX FE1 S1 SING n 2.33 0.02 2.33 0.02 +MHX FE1 C4 SING n 1.81 0.02 1.81 0.02 +MHX FE1 C5 SING n 1.81 0.02 1.81 0.02 +MHX S1 FE2 SING n 2.34 0.01 2.34 0.01 +MHX C FE2 SING n 1.93 0.02 1.93 0.02 +MHX FE2 C5 SING n 1.93 0.02 1.93 0.02 +MHX FE2 C6 SING n 1.8 0.03 1.8 0.03 +MHX FE2 C7 SING n 1.8 0.03 1.8 0.03 +MHX N1 C2 SINGLE n 1.464 0.0154 1.464 0.0154 +MHX S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +MHX N1 C1 SINGLE n 1.464 0.0154 1.464 0.0154 +MHX S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +MHX O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +MHX C O DOUBLE n 1.414 0.0200 1.414 0.0200 +MHX C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +MHX C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +MHX C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 +MHX C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +MHX N1 H1 SINGLE n 1.018 0.0520 0.927 0.0200 +MHX C2 H9 SINGLE n 1.092 0.0100 0.971 0.0160 +MHX C2 H10 SINGLE n 1.092 0.0100 0.971 0.0160 +MHX C1 H11 SINGLE n 1.092 0.0100 0.971 0.0160 +MHX C1 H12 SINGLE n 1.092 0.0100 0.971 0.0160 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MHX FE1 S2 C2 109.47 5.0 +MHX FE1 C3 O3 180.00 5.0 +MHX FE1 S1 C1 109.47 5.0 +MHX FE1 C4 N4 180.00 5.0 +MHX FE1 C5 O5 180.00 5.0 +MHX FE2 S2 C2 109.47 5.0 +MHX FE2 S1 C1 109.47 5.0 +MHX FE2 C O 180.00 5.0 +MHX FE2 C5 O5 180.00 5.0 +MHX FE2 C6 N6 180.00 5.0 +MHX FE2 C7 O7 180.00 5.0 +MHX C2 N1 C1 116.965 3.00 +MHX C2 N1 H1 110.745 3.00 +MHX C1 N1 H1 110.745 3.00 +MHX N1 C2 S2 109.827 1.58 +MHX N1 C2 H9 109.540 1.50 +MHX N1 C2 H10 109.540 1.50 +MHX S2 C2 H9 109.084 1.50 +MHX S2 C2 H10 109.084 1.50 +MHX H9 C2 H10 109.363 2.15 +MHX N1 C1 S1 109.827 1.58 +MHX N1 C1 H11 109.540 1.50 +MHX N1 C1 H12 109.540 1.50 +MHX S1 C1 H11 109.084 1.50 +MHX S1 C1 H12 109.084 1.50 +MHX H11 C1 H12 109.363 2.15 +MHX S2 FE1 C4 170.939 5.127 +MHX S2 FE1 C5 91.957 4.378 +MHX S2 FE1 C3 91.957 4.378 +MHX S2 FE1 S1 83.095 7.866 +MHX C4 FE1 C5 92.711 2.214 +MHX C4 FE1 C3 92.711 2.214 +MHX C4 FE1 S1 91.957 4.378 +MHX C5 FE1 C3 92.711 2.214 +MHX C5 FE1 S1 91.957 4.378 +MHX C3 FE1 S1 170.939 5.127 +MHX C6 FE2 C7 97.191 1.309 +MHX C6 FE2 S1 171.974 2.557 +MHX C6 FE2 S2 90.271 2.866 +MHX C6 FE2 C 88.868 2.09 +MHX C6 FE2 C5 88.868 2.09 +MHX C7 FE2 S1 90.271 2.866 +MHX C7 FE2 S2 171.974 2.557 +MHX C7 FE2 C 88.868 2.09 +MHX C7 FE2 C5 88.868 2.09 +MHX S1 FE2 S2 82.249 4.703 +MHX S1 FE2 C 91.318 3.029 +MHX S1 FE2 C5 91.318 3.029 +MHX S2 FE2 C 91.318 3.029 +MHX S2 FE2 C5 91.318 3.029 +MHX C FE2 C5 176.332 2.982 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MHX sp3_sp3_2 S2 C2 N1 C1 -60.000 10.0 3 +MHX sp3_sp3_7 S1 C1 N1 C2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +MHX chir_1 N1 C2 C1 H1 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MHX acedrg 289 "dictionary generator" +MHX acedrg_database 12 "data source" +MHX rdkit 2019.09.1 "Chemoinformatics tool" +MHX servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MHX servalcat 0.4.62 'optimization tool' diff --git a/m/MI9.cif b/m/MI9.cif new file mode 100644 index 0000000000..ef358d9f8c --- /dev/null +++ b/m/MI9.cif @@ -0,0 +1,621 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MI9 MI9 "Oxomolybdenum Mesoporphyrin IX" NON-POLYMER 77 43 . + +data_comp_MI9 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MI9 MO MO MO MO 4.00 -0.632 -1.009 13.295 +MI9 O36 O36 O O 0 -8.607 -4.395 13.685 +MI9 C34 C34 C C 0 -7.402 -4.603 13.940 +MI9 O35 O35 O OC -1 -6.988 -5.557 14.632 +MI9 C33 C33 C CH2 0 -6.372 -3.632 13.371 +MI9 C32 C32 C CH2 0 -5.980 -2.499 14.315 +MI9 C27 C27 C CR5 0 -4.810 -1.678 13.834 +MI9 C28 C28 C CR5 0 -3.475 -1.947 14.073 +MI9 N24 N24 N NRD5 0 -2.731 -0.997 13.463 +MI9 C29 C29 C C1 0 -2.916 -3.033 14.775 +MI9 C30 C30 C CR5 0 -1.607 -3.555 14.747 +MI9 C08 C08 C CR5 0 -1.161 -4.766 15.242 +MI9 C09 C09 C CH2 0 -1.996 -5.792 15.965 +MI9 C10 C10 C CH2 0 -2.083 -5.577 17.473 +MI9 C11 C11 C C 0 -3.183 -6.377 18.165 +MI9 O13 O13 O OC -1 -4.280 -5.814 18.365 +MI9 O12 O12 O O 0 -2.930 -7.554 18.497 +MI9 C06 C06 C CR5 0 0.180 -4.847 14.972 +MI9 C07 C07 C CH3 0 1.081 -5.998 15.341 +MI9 N31 N31 N NRD5 -1 -0.564 -2.919 14.165 +MI9 C05 C05 C CR5 0 0.533 -3.704 14.292 +MI9 C04 C04 C C1 0 1.803 -3.326 13.807 +MI9 C25 C25 C CR5 0 -4.867 -0.535 13.082 +MI9 C26 C26 C CH3 0 -6.127 0.137 12.598 +MI9 C23 C23 C CR5 0 -3.574 -0.122 12.861 +MI9 C22 C22 C C1 0 -3.116 1.014 12.161 +MI9 C21 C21 C CR5 0 -1.822 1.564 12.060 +MI9 C20 C20 C CR5 0 -1.468 2.844 11.679 +MI9 C38 C38 C CH2 0 -2.416 3.933 11.241 +MI9 C39 C39 C CH3 0 -2.711 3.890 9.747 +MI9 C18 C18 C CR5 0 -0.103 2.929 11.752 +MI9 C19 C19 C CH3 0 0.715 4.148 11.406 +MI9 N37 N37 N NRD5 -1 -0.697 0.888 12.390 +MI9 C17 C17 C CR5 0 0.363 1.712 12.196 +MI9 C16 C16 C C1 0 1.694 1.297 12.419 +MI9 C15 C15 C CR5 0 2.222 0.024 12.719 +MI9 N14 N14 N NRD5 0 1.467 -1.009 13.161 +MI9 C03 C03 C CR5 0 2.278 -2.084 13.329 +MI9 C40 C40 C CR5 0 3.527 -0.412 12.587 +MI9 C41 C41 C CH2 0 4.695 0.409 12.099 +MI9 C42 C42 C CH3 0 4.835 0.385 10.582 +MI9 C02 C02 C CR5 0 3.559 -1.725 12.976 +MI9 C01 C01 C CH3 0 4.789 -2.597 12.995 +MI9 O O O O -2 -0.511 -0.242 14.930 +MI9 H2 H2 H H 0 -6.733 -3.242 12.542 +MI9 H3 H3 H H 0 -5.562 -4.139 13.132 +MI9 H4 H4 H H 0 -5.769 -2.883 15.194 +MI9 H5 H5 H H 0 -6.760 -1.918 14.451 +MI9 H6 H6 H H 0 -3.533 -3.539 15.284 +MI9 H7 H7 H H 0 -1.638 -6.691 15.795 +MI9 H8 H8 H H 0 -2.907 -5.788 15.596 +MI9 H9 H9 H H 0 -2.235 -4.619 17.647 +MI9 H10 H10 H H 0 -1.218 -5.817 17.878 +MI9 H12 H12 H H 0 0.839 -6.343 16.215 +MI9 H13 H13 H H 0 2.004 -5.703 15.370 +MI9 H14 H14 H H 0 0.991 -6.705 14.681 +MI9 H15 H15 H H 0 2.457 -4.008 13.851 +MI9 H16 H16 H H 0 -6.791 -0.531 12.362 +MI9 H17 H17 H H 0 -5.938 0.676 11.814 +MI9 H18 H18 H H 0 -6.482 0.706 13.301 +MI9 H19 H19 H H 0 -3.793 1.531 11.750 +MI9 H20 H20 H H 0 -3.263 3.842 11.734 +MI9 H21 H21 H H 0 -2.040 4.814 11.468 +MI9 H22 H22 H H 0 -3.327 4.609 9.516 +MI9 H23 H23 H H 0 -3.113 3.032 9.519 +MI9 H24 H24 H H 0 -1.881 4.001 9.248 +MI9 H25 H25 H H 0 1.615 4.060 11.756 +MI9 H26 H26 H H 0 0.309 4.939 11.795 +MI9 H27 H27 H H 0 0.755 4.249 10.441 +MI9 H28 H28 H H 0 2.346 1.967 12.277 +MI9 H29 H29 H H 0 4.581 1.342 12.392 +MI9 H30 H30 H H 0 5.529 0.077 12.502 +MI9 H31 H31 H H 0 5.598 0.930 10.316 +MI9 H32 H32 H H 0 4.024 0.741 10.174 +MI9 H33 H33 H H 0 4.972 -0.532 10.282 +MI9 H34 H34 H H 0 4.624 -3.402 13.509 +MI9 H35 H35 H H 0 5.528 -2.117 13.403 +MI9 H36 H36 H H 0 5.028 -2.841 12.086 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MI9 O36 O(CCO) +MI9 C34 C(CCHH)(O)2 +MI9 O35 O(CCO) +MI9 C33 C(CC[5a]HH)(COO)(H)2 +MI9 C32 C(C[5a]C[5a]2)(CCHH)(H)2 +MI9 C27 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MI9 C28 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 N24 N[5a](C[5a]C[5a]C)2{2|C<4>} +MI9 C29 C(C[5a]C[5a]N[5a])2(H) +MI9 C30 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C08 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MI9 C09 C(C[5a]C[5a]2)(CCHH)(H)2 +MI9 C10 C(CC[5a]HH)(COO)(H)2 +MI9 C11 C(CCHH)(O)2 +MI9 O13 O(CCO) +MI9 O12 O(CCO) +MI9 C06 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MI9 C07 C(C[5a]C[5a]2)(H)3 +MI9 N31 N[5a](C[5a]C[5a]C)2{2|C<4>} +MI9 C05 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C04 C(C[5a]C[5a]N[5a])2(H) +MI9 C25 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MI9 C26 C(C[5a]C[5a]2)(H)3 +MI9 C23 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C22 C(C[5a]C[5a]N[5a])2(H) +MI9 C21 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C20 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MI9 C38 C(C[5a]C[5a]2)(CH3)(H)2 +MI9 C39 C(CC[5a]HH)(H)3 +MI9 C18 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MI9 C19 C(C[5a]C[5a]2)(H)3 +MI9 N37 N[5a](C[5a]C[5a]C)2{2|C<4>} +MI9 C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C16 C(C[5a]C[5a]N[5a])2(H) +MI9 C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 N14 N[5a](C[5a]C[5a]C)2{2|C<4>} +MI9 C03 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MI9 C40 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MI9 C41 C(C[5a]C[5a]2)(CH3)(H)2 +MI9 C42 C(CC[5a]HH)(H)3 +MI9 C02 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MI9 C01 C(C[5a]C[5a]2)(H)3 +MI9 O O +MI9 H2 H(CCCH) +MI9 H3 H(CCCH) +MI9 H4 H(CC[5a]CH) +MI9 H5 H(CC[5a]CH) +MI9 H6 H(CC[5a]2) +MI9 H7 H(CC[5a]CH) +MI9 H8 H(CC[5a]CH) +MI9 H9 H(CCCH) +MI9 H10 H(CCCH) +MI9 H12 H(CC[5a]HH) +MI9 H13 H(CC[5a]HH) +MI9 H14 H(CC[5a]HH) +MI9 H15 H(CC[5a]2) +MI9 H16 H(CC[5a]HH) +MI9 H17 H(CC[5a]HH) +MI9 H18 H(CC[5a]HH) +MI9 H19 H(CC[5a]2) +MI9 H20 H(CC[5a]CH) +MI9 H21 H(CC[5a]CH) +MI9 H22 H(CCHH) +MI9 H23 H(CCHH) +MI9 H24 H(CCHH) +MI9 H25 H(CC[5a]HH) +MI9 H26 H(CC[5a]HH) +MI9 H27 H(CC[5a]HH) +MI9 H28 H(CC[5a]2) +MI9 H29 H(CC[5a]CH) +MI9 H30 H(CC[5a]CH) +MI9 H31 H(CCHH) +MI9 H32 H(CCHH) +MI9 H33 H(CCHH) +MI9 H34 H(CC[5a]HH) +MI9 H35 H(CC[5a]HH) +MI9 H36 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus 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n 1.092 0.0100 0.971 0.0135 +MI9 C01 H35 SINGLE n 1.092 0.0100 0.971 0.0135 +MI9 C01 H36 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MI9 O36 C34 C33 117.968 3.00 +MI9 O36 C34 O35 124.063 1.82 +MI9 C33 C34 O35 117.968 3.00 +MI9 C34 C33 C32 114.716 3.00 +MI9 C34 C33 H2 108.586 1.50 +MI9 C34 C33 H3 108.586 1.50 +MI9 C32 C33 H2 108.790 1.50 +MI9 C32 C33 H3 108.790 1.50 +MI9 H2 C33 H3 107.505 1.50 +MI9 C33 C32 C27 113.932 3.00 +MI9 C33 C32 H4 108.631 1.50 +MI9 C33 C32 H5 108.631 1.50 +MI9 C27 C32 H4 109.001 1.50 +MI9 C27 C32 H5 109.001 1.50 +MI9 H4 C32 H5 107.419 2.31 +MI9 C25 C27 C28 108.632 3.00 +MI9 C25 C27 C32 125.990 1.50 +MI9 C28 C27 C32 125.377 3.00 +MI9 N24 C28 C27 108.743 1.50 +MI9 N24 C28 C29 122.751 3.00 +MI9 C27 C28 C29 128.506 3.00 +MI9 C23 N24 C28 105.249 3.00 +MI9 C28 C29 C30 124.237 3.00 +MI9 C28 C29 H6 117.882 3.00 +MI9 C30 C29 H6 117.882 3.00 +MI9 N31 C30 C29 122.751 3.00 +MI9 N31 C30 C08 108.743 1.50 +MI9 C29 C30 C08 128.506 3.00 +MI9 C30 C08 C06 108.632 3.00 +MI9 C30 C08 C09 125.377 3.00 +MI9 C06 C08 C09 125.990 1.50 +MI9 C08 C09 C10 113.932 3.00 +MI9 C08 C09 H7 109.001 1.50 +MI9 C08 C09 H8 109.001 1.50 +MI9 C10 C09 H7 108.631 1.50 +MI9 C10 C09 H8 108.631 1.50 +MI9 H7 C09 H8 107.419 2.31 +MI9 C09 C10 C11 114.716 3.00 +MI9 C09 C10 H9 108.790 1.50 +MI9 C09 C10 H10 108.790 1.50 +MI9 C11 C10 H9 108.586 1.50 +MI9 C11 C10 H10 108.586 1.50 +MI9 H9 C10 H10 107.505 1.50 +MI9 C10 C11 O12 117.968 3.00 +MI9 C10 C11 O13 117.968 3.00 +MI9 O12 C11 O13 124.063 1.82 +MI9 C05 C06 C08 108.632 3.00 +MI9 C05 C06 C07 126.624 1.50 +MI9 C08 C06 C07 124.744 3.00 +MI9 C06 C07 H12 109.572 1.50 +MI9 C06 C07 H13 109.572 1.50 +MI9 C06 C07 H14 109.572 1.50 +MI9 H12 C07 H13 109.322 1.87 +MI9 H12 C07 H14 109.322 1.87 +MI9 H13 C07 H14 109.322 1.87 +MI9 C05 N31 C30 105.249 3.00 +MI9 C04 C05 N31 122.751 3.00 +MI9 C04 C05 C06 128.506 3.00 +MI9 N31 C05 C06 108.743 1.50 +MI9 C03 C04 C05 124.237 3.00 +MI9 C03 C04 H15 117.882 3.00 +MI9 C05 C04 H15 117.882 3.00 +MI9 C23 C25 C26 126.624 1.50 +MI9 C23 C25 C27 108.632 3.00 +MI9 C26 C25 C27 124.744 3.00 +MI9 C25 C26 H16 109.572 1.50 +MI9 C25 C26 H17 109.572 1.50 +MI9 C25 C26 H18 109.572 1.50 +MI9 H16 C26 H17 109.322 1.87 +MI9 H16 C26 H18 109.322 1.87 +MI9 H17 C26 H18 109.322 1.87 +MI9 C22 C23 C25 128.506 3.00 +MI9 C22 C23 N24 122.751 3.00 +MI9 C25 C23 N24 108.743 1.50 +MI9 C21 C22 C23 124.237 3.00 +MI9 C21 C22 H19 117.882 3.00 +MI9 C23 C22 H19 117.882 3.00 +MI9 C20 C21 N37 108.743 1.50 +MI9 C20 C21 C22 128.506 3.00 +MI9 N37 C21 C22 122.751 3.00 +MI9 C38 C20 C18 125.891 1.50 +MI9 C38 C20 C21 125.476 3.00 +MI9 C18 C20 C21 108.632 3.00 +MI9 C39 C38 C20 112.705 1.50 +MI9 C39 C38 H20 108.996 1.50 +MI9 C39 C38 H21 108.996 1.50 +MI9 C20 C38 H20 109.068 1.50 +MI9 C20 C38 H21 109.068 1.50 +MI9 H20 C38 H21 107.849 1.50 +MI9 C38 C39 H22 109.532 1.50 +MI9 C38 C39 H23 109.532 1.50 +MI9 C38 C39 H24 109.532 1.50 +MI9 H22 C39 H23 109.323 2.47 +MI9 H22 C39 H24 109.323 2.47 +MI9 H23 C39 H24 109.323 2.47 +MI9 C19 C18 C20 124.744 3.00 +MI9 C19 C18 C17 126.624 1.50 +MI9 C20 C18 C17 108.632 3.00 +MI9 C18 C19 H25 109.572 1.50 +MI9 C18 C19 H26 109.572 1.50 +MI9 C18 C19 H27 109.572 1.50 +MI9 H25 C19 H26 109.322 1.87 +MI9 H25 C19 H27 109.322 1.87 +MI9 H26 C19 H27 109.322 1.87 +MI9 C17 N37 C21 105.249 3.00 +MI9 C18 C17 C16 128.506 3.00 +MI9 C18 C17 N37 108.743 1.50 +MI9 C16 C17 N37 122.751 3.00 +MI9 C17 C16 C15 124.237 3.00 +MI9 C17 C16 H28 117.882 3.00 +MI9 C15 C16 H28 117.882 3.00 +MI9 C16 C15 C40 128.506 3.00 +MI9 C16 C15 N14 122.751 3.00 +MI9 C40 C15 N14 108.743 1.50 +MI9 C15 N14 C03 105.249 3.00 +MI9 N14 C03 C02 108.743 1.50 +MI9 N14 C03 C04 122.751 3.00 +MI9 C02 C03 C04 128.506 3.00 +MI9 C41 C40 C15 125.476 3.00 +MI9 C41 C40 C02 125.891 1.50 +MI9 C15 C40 C02 108.632 3.00 +MI9 C42 C41 C40 112.705 1.50 +MI9 C42 C41 H29 108.996 1.50 +MI9 C42 C41 H30 108.996 1.50 +MI9 C40 C41 H29 109.068 1.50 +MI9 C40 C41 H30 109.068 1.50 +MI9 H29 C41 H30 107.849 1.50 +MI9 C41 C42 H31 109.532 1.50 +MI9 C41 C42 H32 109.532 1.50 +MI9 C41 C42 H33 109.532 1.50 +MI9 H31 C42 H32 109.323 2.47 +MI9 H31 C42 H33 109.323 2.47 +MI9 H32 C42 H33 109.323 2.47 +MI9 C40 C02 C01 124.744 3.00 +MI9 C40 C02 C03 108.632 3.00 +MI9 C01 C02 C03 126.624 1.50 +MI9 C02 C01 H34 109.572 1.50 +MI9 C02 C01 H35 109.572 1.50 +MI9 C02 C01 H36 109.572 1.50 +MI9 H34 C01 H35 109.322 1.87 +MI9 H34 C01 H36 109.322 1.87 +MI9 H35 C01 H36 109.322 1.87 +MI9 N37 MO N24 90.0 5.0 +MI9 N37 MO N31 180.0 5.0 +MI9 N37 MO O 90.0 5.0 +MI9 N37 MO N14 90.0 5.0 +MI9 N24 MO N31 90.0 5.0 +MI9 N24 MO O 90.0 5.0 +MI9 N24 MO N14 180.0 5.0 +MI9 N31 MO O 90.0 5.0 +MI9 N31 MO N14 90.0 5.0 +MI9 O MO N14 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MI9 sp2_sp3_50 C30 C08 C09 C10 -90.000 20.0 6 +MI9 const_23 C05 C06 C08 C30 0.000 0.0 1 +MI9 const_26 C07 C06 C08 C09 0.000 0.0 1 +MI9 sp3_sp3_28 C08 C09 C10 C11 180.000 10.0 3 +MI9 sp2_sp3_56 O12 C11 C10 C09 120.000 20.0 6 +MI9 sp2_sp3_43 C05 C06 C07 H12 150.000 20.0 6 +MI9 const_19 N31 C05 C06 C08 0.000 0.0 1 +MI9 const_22 C04 C05 C06 C07 0.000 0.0 1 +MI9 const_17 C06 C05 N31 C30 0.000 0.0 1 +MI9 sp2_sp2_85 C03 C04 C05 C06 180.000 5.0 2 +MI9 sp2_sp2_88 H15 C04 C05 N31 180.000 5.0 2 +MI9 sp2_sp3_26 O36 C34 C33 C32 120.000 20.0 6 +MI9 sp2_sp2_73 C02 C03 C04 C05 180.000 5.0 2 +MI9 sp2_sp2_76 N14 C03 C04 H15 180.000 5.0 2 +MI9 sp2_sp3_31 C23 C25 C26 H16 150.000 20.0 6 +MI9 const_45 N24 C23 C25 C27 0.000 0.0 1 +MI9 const_48 C22 C23 C25 C26 0.000 0.0 1 +MI9 sp2_sp2_69 C21 C22 C23 C25 180.000 5.0 2 +MI9 sp2_sp2_72 H19 C22 C23 N24 180.000 5.0 2 +MI9 sp2_sp2_63 C20 C21 C22 C23 180.000 5.0 2 +MI9 sp2_sp2_66 N37 C21 C22 H19 180.000 5.0 2 +MI9 const_27 C18 C20 C21 N37 0.000 0.0 1 +MI9 const_30 C38 C20 C21 C22 0.000 0.0 1 +MI9 const_61 C20 C21 N37 C17 0.000 0.0 1 +MI9 sp2_sp3_8 C18 C20 C38 C39 -90.000 20.0 6 +MI9 const_31 C17 C18 C20 C21 0.000 0.0 1 +MI9 const_34 C19 C18 C20 C38 0.000 0.0 1 +MI9 sp3_sp3_1 C20 C38 C39 H22 180.000 10.0 3 +MI9 sp2_sp3_1 C20 C18 C19 H25 150.000 20.0 6 +MI9 const_35 N37 C17 C18 C20 0.000 0.0 1 +MI9 const_38 C16 C17 C18 C19 0.000 0.0 1 +MI9 const_39 C18 C17 N37 C21 0.000 0.0 1 +MI9 sp2_sp2_53 C15 C16 C17 C18 180.000 5.0 2 +MI9 sp2_sp2_56 H28 C16 C17 N37 180.000 5.0 2 +MI9 sp2_sp2_57 C40 C15 C16 C17 180.000 5.0 2 +MI9 sp2_sp2_60 N14 C15 C16 H28 180.000 5.0 2 +MI9 const_67 C40 C15 N14 C03 0.000 0.0 1 +MI9 const_sp2_sp2_1 N14 C15 C40 C02 0.000 0.0 1 +MI9 const_sp2_sp2_4 C16 C15 C40 C41 0.000 0.0 1 +MI9 const_13 C02 C03 N14 C15 0.000 0.0 1 +MI9 const_sp2_sp2_9 C40 C02 C03 N14 0.000 0.0 1 +MI9 const_12 C01 C02 C03 C04 0.000 0.0 1 +MI9 sp2_sp3_14 C15 C40 C41 C42 -90.000 20.0 6 +MI9 const_sp2_sp2_5 C03 C02 C40 C15 0.000 0.0 1 +MI9 const_sp2_sp2_8 C01 C02 C40 C41 0.000 0.0 1 +MI9 sp3_sp3_10 C40 C41 C42 H31 180.000 10.0 3 +MI9 sp3_sp3_19 C27 C32 C33 C34 180.000 10.0 3 +MI9 sp2_sp3_19 C40 C02 C01 H34 150.000 20.0 6 +MI9 sp2_sp3_38 C25 C27 C32 C33 -90.000 20.0 6 +MI9 const_41 C23 C25 C27 C28 0.000 0.0 1 +MI9 const_44 C26 C25 C27 C32 0.000 0.0 1 +MI9 const_77 C25 C27 C28 N24 0.000 0.0 1 +MI9 const_80 C32 C27 C28 C29 0.000 0.0 1 +MI9 const_51 C27 C28 N24 C23 0.000 0.0 1 +MI9 sp2_sp2_81 C27 C28 C29 C30 180.000 5.0 2 +MI9 sp2_sp2_84 N24 C28 C29 H6 180.000 5.0 2 +MI9 const_49 C25 C23 N24 C28 0.000 0.0 1 +MI9 sp2_sp2_89 C28 C29 C30 C08 180.000 5.0 2 +MI9 sp2_sp2_92 H6 C29 C30 N31 180.000 5.0 2 +MI9 const_93 C06 C08 C30 N31 0.000 0.0 1 +MI9 const_96 C09 C08 C30 C29 0.000 0.0 1 +MI9 const_15 C08 C30 N31 C05 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MI9 plan-1 C04 0.020 +MI9 plan-1 C05 0.020 +MI9 plan-1 C06 0.020 +MI9 plan-1 C07 0.020 +MI9 plan-1 C08 0.020 +MI9 plan-1 C09 0.020 +MI9 plan-1 C29 0.020 +MI9 plan-1 C30 0.020 +MI9 plan-1 N31 0.020 +MI9 plan-2 C22 0.020 +MI9 plan-2 C23 0.020 +MI9 plan-2 C25 0.020 +MI9 plan-2 C26 0.020 +MI9 plan-2 C27 0.020 +MI9 plan-2 C28 0.020 +MI9 plan-2 C29 0.020 +MI9 plan-2 C32 0.020 +MI9 plan-2 N24 0.020 +MI9 plan-3 C16 0.020 +MI9 plan-3 C17 0.020 +MI9 plan-3 C18 0.020 +MI9 plan-3 C19 0.020 +MI9 plan-3 C20 0.020 +MI9 plan-3 C21 0.020 +MI9 plan-3 C22 0.020 +MI9 plan-3 C38 0.020 +MI9 plan-3 N37 0.020 +MI9 plan-4 C01 0.020 +MI9 plan-4 C02 0.020 +MI9 plan-4 C03 0.020 +MI9 plan-4 C04 0.020 +MI9 plan-4 C15 0.020 +MI9 plan-4 C16 0.020 +MI9 plan-4 C40 0.020 +MI9 plan-4 C41 0.020 +MI9 plan-4 N14 0.020 +MI9 plan-5 C33 0.020 +MI9 plan-5 C34 0.020 +MI9 plan-5 O35 0.020 +MI9 plan-5 O36 0.020 +MI9 plan-6 C28 0.020 +MI9 plan-6 C29 0.020 +MI9 plan-6 C30 0.020 +MI9 plan-6 H6 0.020 +MI9 plan-7 C10 0.020 +MI9 plan-7 C11 0.020 +MI9 plan-7 O12 0.020 +MI9 plan-7 O13 0.020 +MI9 plan-8 C03 0.020 +MI9 plan-8 C04 0.020 +MI9 plan-8 C05 0.020 +MI9 plan-8 H15 0.020 +MI9 plan-9 C21 0.020 +MI9 plan-9 C22 0.020 +MI9 plan-9 C23 0.020 +MI9 plan-9 H19 0.020 +MI9 plan-10 C15 0.020 +MI9 plan-10 C16 0.020 +MI9 plan-10 C17 0.020 +MI9 plan-10 H28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MI9 ring-1 C30 YES +MI9 ring-1 C08 YES +MI9 ring-1 C06 YES +MI9 ring-1 N31 YES +MI9 ring-1 C05 YES +MI9 ring-2 C27 YES +MI9 ring-2 C28 YES +MI9 ring-2 N24 YES +MI9 ring-2 C25 YES +MI9 ring-2 C23 YES +MI9 ring-3 C21 YES +MI9 ring-3 C20 YES +MI9 ring-3 C18 YES +MI9 ring-3 N37 YES +MI9 ring-3 C17 YES +MI9 ring-4 C15 YES +MI9 ring-4 N14 YES +MI9 ring-4 C03 YES +MI9 ring-4 C40 YES +MI9 ring-4 C02 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MI9 acedrg 287 "dictionary generator" +MI9 acedrg_database 12 "data source" +MI9 rdkit 2019.09.1 "Chemoinformatics tool" +MI9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MI9 servalcat 0.4.62 'optimization tool' diff --git a/m/MKO.cif b/m/MKO.cif new file mode 100644 index 0000000000..1f6e74f1f8 --- /dev/null +++ b/m/MKO.cif @@ -0,0 +1,301 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MKO MKO . NON-POLYMER 30 20 . + +data_comp_MKO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MKO V1 V1 V V 8.00 6.179 -17.571 -17.866 +MKO O1 O1 O O -2 6.362 -16.704 -16.112 +MKO C3 C3 C CR6 0 4.143 -16.262 -18.069 +MKO C4 C4 C CR6 0 5.126 -15.369 -18.617 +MKO C5 C5 C CR16 0 4.680 -14.094 -19.089 +MKO C6 C6 C CR16 0 3.340 -13.785 -18.998 +MKO O2 O2 O O -2 5.946 -18.933 -17.011 +MKO O3 O3 O OC -1 4.572 -17.369 -17.668 +MKO O4 O4 O OC -1 6.302 -15.776 -18.641 +MKO O7 O7 O O 1 2.426 -14.635 -18.481 +MKO C8 C8 C CR6 0 2.816 -15.861 -18.021 +MKO C9 C9 C CH3 0 1.719 -16.700 -17.478 +MKO O10 O10 O OC -1 7.813 -17.723 -17.837 +MKO O11 O11 O OC -1 5.874 -18.285 -19.312 +MKO C10 C10 C CR6 0 8.111 -18.256 -18.924 +MKO C11 C11 C CR6 0 6.998 -18.573 -19.761 +MKO C12 C12 C CR16 0 7.260 -19.188 -21.025 +MKO C13 C13 C CR16 0 8.568 -19.445 -21.376 +MKO O14 O14 O O 1 9.612 -19.140 -20.575 +MKO C15 C15 C CR6 0 9.394 -18.551 -19.361 +MKO C16 C16 C CH3 0 10.621 -18.268 -18.577 +MKO H2 H2 H H 0 5.284 -13.477 -19.455 +MKO H3 H3 H H 0 2.994 -12.952 -19.297 +MKO H5 H5 H H 0 1.886 -17.633 -17.664 +MKO H6 H6 H H 0 0.877 -16.450 -17.880 +MKO H7 H7 H H 0 1.652 -16.582 -16.522 +MKO H8 H8 H H 0 6.560 -19.414 -21.607 +MKO H9 H9 H H 0 8.798 -19.851 -22.204 +MKO H10 H10 H H 0 10.502 -17.470 -18.045 +MKO H11 H11 H H 0 11.373 -18.135 -19.170 +MKO H12 H12 H H 0 10.818 -19.007 -17.988 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MKO O1 O +MKO C3 C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(O){1|C<3>,1|H<1>} +MKO C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>} +MKO C5 C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|O<1>} +MKO C6 C[6a](C[6a]C[6a]H)(O[6a]C[6a])(H){1|C<3>,1|C<4>,1|O<1>} +MKO O2 O +MKO O3 O(C[6a]C[6a]2) +MKO O4 O(C[6a]C[6a]2) +MKO O7 O[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>} +MKO C8 C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CH3){1|C<3>,1|H<1>,1|O<1>} +MKO C9 C(C[6a]C[6a]O[6a])(H)3 +MKO O10 O(C[6a]C[6a]2) +MKO O11 O(C[6a]C[6a]2) +MKO C10 C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(O){1|C<3>,1|H<1>} +MKO C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>} +MKO C12 C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|O<1>} +MKO C13 C[6a](C[6a]C[6a]H)(O[6a]C[6a])(H){1|C<3>,1|C<4>,1|O<1>} +MKO O14 O[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>} +MKO C15 C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CH3){1|C<3>,1|H<1>,1|O<1>} +MKO C16 C(C[6a]C[6a]O[6a])(H)3 +MKO H2 H(C[6a]C[6a]2) +MKO H3 H(C[6a]C[6a]O[6a]) +MKO H5 H(CC[6a]HH) +MKO H6 H(CC[6a]HH) +MKO H7 H(CC[6a]HH) +MKO H8 H(C[6a]C[6a]2) +MKO H9 H(C[6a]C[6a]O[6a]) +MKO H10 H(CC[6a]HH) +MKO H11 H(CC[6a]HH) +MKO H12 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MKO O11 V1 SING n 1.62 0.03 1.62 0.03 +MKO O4 V1 SING n 1.94 0.15 1.94 0.15 +MKO O10 V1 SING n 1.62 0.03 1.62 0.03 +MKO V1 O3 SING n 1.62 0.03 1.62 0.03 +MKO V1 O2 SING n 1.62 0.03 1.62 0.03 +MKO V1 O1 SING n 1.94 0.15 1.94 0.15 +MKO C12 C13 DOUBLE y 1.381 0.0107 1.381 0.0107 +MKO C13 O14 SINGLE y 1.349 0.0100 1.349 0.0100 +MKO C11 C12 SINGLE y 1.435 0.0112 1.435 0.0112 +MKO O14 C15 DOUBLE y 1.363 0.0100 1.363 0.0100 +MKO O11 C11 SINGLE n 1.245 0.0100 1.245 0.0100 +MKO C10 C11 DOUBLE y 1.443 0.0200 1.443 0.0200 +MKO C10 C15 SINGLE y 1.382 0.0147 1.382 0.0147 +MKO C15 C16 SINGLE n 1.484 0.0100 1.484 0.0100 +MKO C5 C6 DOUBLE y 1.381 0.0107 1.381 0.0107 +MKO C6 O7 SINGLE y 1.349 0.0100 1.349 0.0100 +MKO C4 C5 SINGLE y 1.435 0.0112 1.435 0.0112 +MKO O10 C10 SINGLE n 1.249 0.0200 1.249 0.0200 +MKO O7 C8 DOUBLE y 1.363 0.0100 1.363 0.0100 +MKO C4 O4 SINGLE n 1.245 0.0100 1.245 0.0100 +MKO C3 C4 DOUBLE y 1.443 0.0200 1.443 0.0200 +MKO C3 C8 SINGLE y 1.382 0.0147 1.382 0.0147 +MKO C8 C9 SINGLE n 1.484 0.0100 1.484 0.0100 +MKO C3 O3 SINGLE n 1.249 0.0200 1.249 0.0200 +MKO C5 H2 SINGLE n 1.085 0.0150 0.938 0.0200 +MKO C6 H3 SINGLE n 1.085 0.0150 0.951 0.0200 +MKO C9 H5 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C9 H6 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C9 H7 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C12 H8 SINGLE n 1.085 0.0150 0.938 0.0200 +MKO C13 H9 SINGLE n 1.085 0.0150 0.951 0.0200 +MKO C16 H10 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C16 H11 SINGLE n 1.092 0.0100 0.966 0.0200 +MKO C16 H12 SINGLE n 1.092 0.0100 0.966 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MKO V1 O11 C11 109.47 5.0 +MKO V1 O4 C4 109.47 5.0 +MKO V1 O10 C10 109.47 5.0 +MKO V1 O3 C3 109.47 5.0 +MKO C4 C3 C8 119.069 1.50 +MKO C4 C3 O3 116.111 1.50 +MKO C8 C3 O3 124.820 2.59 +MKO C5 C4 O4 124.627 1.50 +MKO C5 C4 C3 118.759 1.50 +MKO O4 C4 C3 116.614 1.50 +MKO C6 C5 C4 120.019 1.50 +MKO C6 C5 H2 119.657 1.50 +MKO C4 C5 H2 120.324 1.50 +MKO C5 C6 O7 123.198 1.50 +MKO C5 C6 H3 121.781 3.00 +MKO O7 C6 H3 115.021 3.00 +MKO C6 O7 C8 118.736 1.50 +MKO O7 C8 C3 120.220 1.50 +MKO O7 C8 C9 115.188 1.50 +MKO C3 C8 C9 124.592 2.30 +MKO C8 C9 H5 110.662 2.80 +MKO C8 C9 H6 110.662 2.80 +MKO C8 C9 H7 110.662 2.80 +MKO H5 C9 H6 109.222 2.84 +MKO H5 C9 H7 109.222 2.84 +MKO H6 C9 H7 109.222 2.84 +MKO C11 C10 C15 119.069 1.50 +MKO C11 C10 O10 116.111 1.50 +MKO C15 C10 O10 124.820 2.59 +MKO C12 C11 O11 124.627 1.50 +MKO C12 C11 C10 118.759 1.50 +MKO O11 C11 C10 116.614 1.50 +MKO C13 C12 C11 120.019 1.50 +MKO C13 C12 H8 119.657 1.50 +MKO C11 C12 H8 120.324 1.50 +MKO C12 C13 O14 123.198 1.50 +MKO C12 C13 H9 121.781 3.00 +MKO O14 C13 H9 115.021 3.00 +MKO C13 O14 C15 118.736 1.50 +MKO O14 C15 C10 120.220 1.50 +MKO O14 C15 C16 115.188 1.50 +MKO C10 C15 C16 124.592 2.30 +MKO C15 C16 H10 110.662 2.80 +MKO C15 C16 H11 110.662 2.80 +MKO C15 C16 H12 110.662 2.80 +MKO H10 C16 H11 109.222 2.84 +MKO H10 C16 H12 109.222 2.84 +MKO H11 C16 H12 109.222 2.84 +MKO O3 V1 O2 89.646 7.986 +MKO O3 V1 O4 89.646 7.986 +MKO O3 V1 O10 167.611 8.927 +MKO O3 V1 O11 89.646 7.986 +MKO O3 V1 O1 89.646 7.986 +MKO O2 V1 O4 168.529 10.065 +MKO O2 V1 O10 89.646 7.986 +MKO O2 V1 O11 89.646 7.986 +MKO O2 V1 O1 89.646 7.986 +MKO O4 V1 O10 89.646 7.986 +MKO O4 V1 O11 89.646 7.986 +MKO O4 V1 O1 89.646 7.986 +MKO O10 V1 O11 89.646 7.986 +MKO O10 V1 O1 89.646 7.986 +MKO O11 V1 O1 168.529 10.065 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MKO const_sp2_sp2_1 C15 C10 C11 C12 0.000 0.0 1 +MKO const_sp2_sp2_4 O10 C10 C11 O11 0.000 0.0 1 +MKO const_33 C11 C10 C15 O14 0.000 0.0 1 +MKO const_36 O10 C10 C15 C16 0.000 0.0 1 +MKO const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 +MKO const_sp2_sp2_8 O11 C11 C12 H8 0.000 0.0 1 +MKO const_sp2_sp2_9 C11 C12 C13 O14 0.000 0.0 1 +MKO const_12 H8 C12 C13 H9 0.000 0.0 1 +MKO const_13 C12 C13 O14 C15 0.000 0.0 1 +MKO const_15 C10 C15 O14 C13 0.000 0.0 1 +MKO sp2_sp3_1 O14 C15 C16 H10 150.000 20.0 6 +MKO const_17 C8 C3 C4 C5 0.000 0.0 1 +MKO const_20 O3 C3 C4 O4 0.000 0.0 1 +MKO const_37 C4 C3 C8 O7 0.000 0.0 1 +MKO const_40 O3 C3 C8 C9 0.000 0.0 1 +MKO const_21 C3 C4 C5 C6 0.000 0.0 1 +MKO const_24 O4 C4 C5 H2 0.000 0.0 1 +MKO const_25 C4 C5 C6 O7 0.000 0.0 1 +MKO const_28 H2 C5 C6 H3 0.000 0.0 1 +MKO const_29 C5 C6 O7 C8 0.000 0.0 1 +MKO const_31 C3 C8 O7 C6 0.000 0.0 1 +MKO sp2_sp3_7 O7 C8 C9 H5 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MKO plan-1 C10 0.020 +MKO plan-1 C11 0.020 +MKO plan-1 C12 0.020 +MKO plan-1 C13 0.020 +MKO plan-1 C15 0.020 +MKO plan-1 C16 0.020 +MKO plan-1 H8 0.020 +MKO plan-1 H9 0.020 +MKO plan-1 O10 0.020 +MKO plan-1 O11 0.020 +MKO plan-1 O14 0.020 +MKO plan-2 C3 0.020 +MKO plan-2 C4 0.020 +MKO plan-2 C5 0.020 +MKO plan-2 C6 0.020 +MKO plan-2 C8 0.020 +MKO plan-2 C9 0.020 +MKO plan-2 H2 0.020 +MKO plan-2 H3 0.020 +MKO plan-2 O3 0.020 +MKO plan-2 O4 0.020 +MKO plan-2 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MKO ring-1 C10 YES +MKO ring-1 C11 YES +MKO ring-1 C12 YES +MKO ring-1 C13 YES +MKO ring-1 O14 YES +MKO ring-1 C15 YES +MKO ring-2 C3 YES +MKO ring-2 C4 YES +MKO ring-2 C5 YES +MKO ring-2 C6 YES +MKO ring-2 O7 YES +MKO ring-2 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MKO acedrg 289 "dictionary generator" +MKO acedrg_database 12 "data source" +MKO rdkit 2019.09.1 "Chemoinformatics tool" +MKO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MKO servalcat 0.4.62 'optimization tool' diff --git a/m/MM1.cif b/m/MM1.cif index 1d9cbe9c1d..f514b0b5a7 100644 --- a/m/MM1.cif +++ b/m/MM1.cif @@ -7,57 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MM1 MM1 '. ' NON-POLYMER 39 15 . +MM1 MM1 "1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)" NON-POLYMER 38 14 . data_comp_MM1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MM1 H14 H H 0.000 -1.058 27.699 2.605 -MM1 N14 N NT1 1.000 -1.848 28.236 2.308 -MM1 CU1 CU CU 0.000 -1.828 29.984 3.299 -MM1 C1 C CH2 0.000 -1.664 28.359 0.841 -MM1 H12 H H 0.000 -2.536 28.867 0.367 -MM1 H11A H H 0.000 -1.743 27.366 0.340 -MM1 C13 C CH2 0.000 -3.123 27.556 2.638 -MM1 H131 H H 0.000 -3.953 27.871 1.963 -MM1 H132 H H 0.000 -3.101 26.473 2.373 -MM1 C12 C CH2 0.000 -3.462 27.778 4.099 -MM1 H121 H H 0.000 -4.464 27.372 4.371 -MM1 H122 H H 0.000 -2.849 27.143 4.780 -MM1 N11 N NT1 1.000 -3.334 29.221 4.402 -MM1 H11 H H 0.000 -4.184 29.676 4.138 -MM1 C10 C CH2 0.000 -3.246 29.530 5.830 -MM1 H101 H H 0.000 -4.018 28.985 6.422 -MM1 H102 H H 0.000 -2.336 29.085 6.296 -MM1 C9 C CH2 0.000 -3.319 31.024 6.049 -MM1 H91 H H 0.000 -4.173 31.457 5.478 -MM1 H92 H H 0.000 -3.650 31.246 7.090 -MM1 C8 C CH2 0.000 -2.046 31.774 5.734 -MM1 H81 H H 0.000 -2.054 32.809 6.149 -MM1 H82 H H 0.000 -1.173 31.379 6.305 -MM1 N7 N NT1 1.000 -1.810 31.760 4.273 -MM1 HN7 H H 0.000 -2.620 32.245 3.942 -MM1 C6 C CH2 0.000 -0.543 32.420 3.948 -MM1 H61 H H 0.000 -0.538 33.495 4.246 -MM1 H62 H H 0.000 0.294 32.072 4.598 -MM1 C5 C CH2 0.000 -0.246 32.233 2.491 -MM1 H51 H H 0.000 -0.907 32.845 1.834 -MM1 H52 H H 0.000 0.726 32.687 2.188 -MM1 N4 N NT1 1.000 -0.321 30.788 2.191 -MM1 HN4 H H 0.000 0.512 30.307 2.464 -MM1 C3 C CH2 0.000 -0.379 30.547 0.729 -MM1 H31 H H 0.000 -1.253 31.046 0.250 -MM1 H32 H H 0.000 0.428 31.083 0.177 -MM1 C2 C CH2 0.000 -0.357 29.056 0.479 -MM1 H22 H H 0.000 0.503 28.580 1.006 -MM1 H21 H H 0.000 -0.072 28.837 -0.576 +MM1 CU1 CU1 CU CU 0.00 -1.834 30.032 3.286 +MM1 C1 C1 C CH2 0 -1.779 28.331 0.839 +MM1 C2 C2 C CH2 0 -0.475 29.036 0.482 +MM1 C3 C3 C CH2 0 -0.425 30.543 0.707 +MM1 N4 N4 N N31 0 -0.250 30.900 2.126 +MM1 C5 C5 C CH2 0 -0.167 32.344 2.416 +MM1 C6 C6 C CH2 0 -0.502 32.634 3.860 +MM1 N7 N7 N N31 0 -1.724 31.921 4.282 +MM1 C8 C8 C CH2 0 -1.877 31.724 5.734 +MM1 C9 C9 C CH2 0 -3.179 31.017 6.097 +MM1 C10 C10 C CH2 0 -3.231 29.511 5.864 +MM1 N11 N11 N N31 0 -3.417 29.162 4.445 +MM1 C12 C12 C CH2 0 -3.512 27.720 4.149 +MM1 C13 C13 C CH2 0 -3.170 27.432 2.705 +MM1 N14 N14 N N31 0 -1.946 28.144 2.291 +MM1 H11A H11A H H 0 -1.797 27.456 0.397 +MM1 H12 H12 H H 0 -2.535 28.853 0.491 +MM1 H21 H21 H H 0 -0.276 28.858 -0.463 +MM1 H22 H22 H H 0 0.251 28.622 0.998 +MM1 H31 H31 H H 0 -1.253 30.949 0.370 +MM1 H32 H32 H H 0 0.319 30.916 0.188 +MM1 HN4 HN4 H H 0 0.523 30.503 2.459 +MM1 H51 H51 H H 0 -0.787 32.841 1.840 +MM1 H52 H52 H H 0 0.740 32.661 2.226 +MM1 H61 H61 H H 0 -0.635 33.598 3.972 +MM1 H62 H62 H H 0 0.256 32.367 4.422 +MM1 HN7 HN7 H H 0 -2.453 32.394 3.946 +MM1 H81 H81 H H 0 -1.855 32.596 6.181 +MM1 H82 H82 H H 0 -1.119 31.200 6.071 +MM1 H91 H91 H H 0 -3.909 31.434 5.590 +MM1 H92 H92 H H 0 -3.370 31.190 7.045 +MM1 H101 H101 H H 0 -3.971 29.136 6.387 +MM1 H102 H102 H H 0 -2.401 29.103 6.192 +MM1 H11 H11 H H 0 -4.190 29.566 4.117 +MM1 H121 H121 H H 0 -4.424 27.411 4.331 +MM1 H122 H122 H H 0 -2.901 27.215 4.727 +MM1 H131 H131 H H 0 -3.925 27.702 2.140 +MM1 H132 H132 H H 0 -3.039 26.468 2.592 +MM1 H14 H14 H H 0 -1.219 27.674 2.635 loop_ _chem_comp_tree.comp_id @@ -65,101 +67,145 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MM1 H14 n/a N14 START -MM1 N14 H14 C13 . -MM1 CU1 N14 . . -MM1 C1 N14 H11A . -MM1 H12 C1 . . -MM1 H11A C1 . . -MM1 C13 N14 C12 . -MM1 H131 C13 . . -MM1 H132 C13 . . -MM1 C12 C13 N11 . -MM1 H121 C12 . . -MM1 H122 C12 . . -MM1 N11 C12 C10 . -MM1 H11 N11 . . -MM1 C10 N11 C9 . -MM1 H101 C10 . . -MM1 H102 C10 . . -MM1 C9 C10 C8 . -MM1 H91 C9 . . -MM1 H92 C9 . . -MM1 C8 C9 N7 . -MM1 H81 C8 . . -MM1 H82 C8 . . -MM1 N7 C8 C6 . -MM1 HN7 N7 . . -MM1 C6 N7 C5 . -MM1 H61 C6 . . -MM1 H62 C6 . . -MM1 C5 C6 N4 . -MM1 H51 C5 . . -MM1 H52 C5 . . -MM1 N4 C5 C3 . -MM1 HN4 N4 . . -MM1 C3 N4 C2 . -MM1 H31 C3 . . -MM1 H32 C3 . . -MM1 C2 C3 H21 . -MM1 H22 C2 . . -MM1 H21 C2 . END -MM1 CU1 N4 . ADD -MM1 CU1 N7 . ADD -MM1 CU1 N11 . ADD -MM1 C1 C2 . ADD +MM1 H14 n/a N14 START +MM1 N14 H14 C13 . +MM1 CU1 N14 . . +MM1 C1 N14 H11A . +MM1 H12 C1 . . +MM1 H11A C1 . . +MM1 C13 N14 C12 . +MM1 H131 C13 . . +MM1 H132 C13 . . +MM1 C12 C13 N11 . +MM1 H121 C12 . . +MM1 H122 C12 . . +MM1 N11 C12 C10 . +MM1 H11 N11 . . +MM1 C10 N11 C9 . +MM1 H101 C10 . . +MM1 H102 C10 . . +MM1 C9 C10 C8 . +MM1 H91 C9 . . +MM1 H92 C9 . . +MM1 C8 C9 N7 . +MM1 H81 C8 . . +MM1 H82 C8 . . +MM1 N7 C8 C6 . +MM1 HN7 N7 . . +MM1 C6 N7 C5 . +MM1 H61 C6 . . +MM1 H62 C6 . . +MM1 C5 C6 N4 . +MM1 H51 C5 . . +MM1 H52 C5 . . +MM1 N4 C5 C3 . +MM1 HN4 N4 . . +MM1 C3 N4 C2 . +MM1 H31 C3 . . +MM1 H32 C3 . . +MM1 C2 C3 H21 . +MM1 H22 C2 . . +MM1 H21 C2 . END +MM1 CU1 N4 . ADD +MM1 CU1 N7 . ADD +MM1 CU1 N11 . ADD +MM1 C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MM1 C1 C(CCHH)(NCH)(H)2 +MM1 C2 C(CHHN)2(H)2 +MM1 C3 C(CCHH)(NCH)(H)2 +MM1 N4 N(CCHH)2(H) +MM1 C5 C(CHHN)(NCH)(H)2 +MM1 C6 C(CHHN)(NCH)(H)2 +MM1 N7 N(CCHH)2(H) +MM1 C8 C(CCHH)(NCH)(H)2 +MM1 C9 C(CHHN)2(H)2 +MM1 C10 C(CCHH)(NCH)(H)2 +MM1 N11 N(CCHH)2(H) +MM1 C12 C(CHHN)(NCH)(H)2 +MM1 C13 C(CHHN)(NCH)(H)2 +MM1 N14 N(CCHH)2(H) +MM1 H11A H(CCHN) +MM1 H12 H(CCHN) +MM1 H21 H(CCCH) +MM1 H22 H(CCCH) +MM1 H31 H(CCHN) +MM1 H32 H(CCHN) +MM1 HN4 H(NCC) +MM1 H51 H(CCHN) +MM1 H52 H(CCHN) +MM1 H61 H(CCHN) +MM1 H62 H(CCHN) +MM1 HN7 H(NCC) +MM1 H81 H(CCHN) +MM1 H82 H(CCHN) +MM1 H91 H(CCCH) +MM1 H92 H(CCCH) +MM1 H101 H(CCHN) +MM1 H102 H(CCHN) +MM1 H11 H(NCC) +MM1 H121 H(CCHN) +MM1 H122 H(CCHN) +MM1 H131 H(CCHN) +MM1 H132 H(CCHN) +MM1 H14 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM1 CU1 N4 single 2.085 0.020 2.085 0.020 -MM1 CU1 N7 single 2.085 0.020 2.085 0.020 -MM1 CU1 N11 single 2.085 0.020 2.085 0.020 -MM1 CU1 N14 single 2.085 0.020 2.085 0.020 -MM1 C1 C2 single 1.524 0.020 1.524 0.020 -MM1 C1 N14 single 1.472 0.020 1.472 0.020 -MM1 H11A C1 single 1.089 0.010 0.989 0.005 -MM1 H12 C1 single 1.089 0.010 0.989 0.005 -MM1 C2 C3 single 1.524 0.020 1.524 0.020 -MM1 H21 C2 single 1.089 0.010 0.989 0.005 -MM1 H22 C2 single 1.089 0.010 0.989 0.005 -MM1 C3 N4 single 1.472 0.020 1.472 0.020 -MM1 H31 C3 single 1.089 0.010 0.989 0.005 -MM1 H32 C3 single 1.089 0.010 0.989 0.005 -MM1 N4 C5 single 1.472 0.020 1.472 0.020 -MM1 HN4 N4 single 1.036 0.016 0.914 0.007 -MM1 C5 C6 single 1.524 0.020 1.524 0.020 -MM1 H51 C5 single 1.089 0.010 0.989 0.005 -MM1 H52 C5 single 1.089 0.010 0.989 0.005 -MM1 C6 N7 single 1.472 0.020 1.472 0.020 -MM1 H61 C6 single 1.089 0.010 0.989 0.005 -MM1 H62 C6 single 1.089 0.010 0.989 0.005 -MM1 N7 C8 single 1.472 0.020 1.472 0.020 -MM1 HN7 N7 single 1.036 0.016 0.914 0.007 -MM1 C8 C9 single 1.524 0.020 1.524 0.020 -MM1 H81 C8 single 1.089 0.010 0.989 0.005 -MM1 H82 C8 single 1.089 0.010 0.989 0.005 -MM1 C9 C10 single 1.524 0.020 1.524 0.020 -MM1 H91 C9 single 1.089 0.010 0.989 0.005 -MM1 H92 C9 single 1.089 0.010 0.989 0.005 -MM1 C10 N11 single 1.472 0.020 1.472 0.020 -MM1 H101 C10 single 1.089 0.010 0.989 0.005 -MM1 H102 C10 single 1.089 0.010 0.989 0.005 -MM1 N11 C12 single 1.472 0.020 1.472 0.020 -MM1 H11 N11 single 1.036 0.016 0.914 0.007 -MM1 C12 C13 single 1.524 0.020 1.524 0.020 -MM1 H121 C12 single 1.089 0.010 0.989 0.005 -MM1 H122 C12 single 1.089 0.010 0.989 0.005 -MM1 C13 N14 single 1.472 0.020 1.472 0.020 -MM1 H131 C13 single 1.089 0.010 0.989 0.005 -MM1 H132 C13 single 1.089 0.010 0.989 0.005 -MM1 N14 H14 single 1.036 0.016 0.914 0.007 +MM1 CU1 N4 SING n 2.03 0.2 2.03 0.2 +MM1 CU1 N7 SING n 2.03 0.2 2.03 0.2 +MM1 CU1 N11 SING n 2.03 0.2 2.03 0.2 +MM1 CU1 N14 SING n 2.03 0.2 2.03 0.2 +MM1 C1 C2 SINGLE n 1.515 0.0175 1.515 0.0175 +MM1 C1 N14 SINGLE n 1.468 0.0100 1.468 0.0100 +MM1 C2 C3 SINGLE n 1.515 0.0175 1.515 0.0175 +MM1 C3 N4 SINGLE n 1.468 0.0100 1.468 0.0100 +MM1 N4 C5 SINGLE n 1.470 0.0113 1.470 0.0113 +MM1 C5 C6 SINGLE n 1.510 0.0200 1.510 0.0200 +MM1 C6 N7 SINGLE n 1.470 0.0113 1.470 0.0113 +MM1 N7 C8 SINGLE n 1.468 0.0100 1.468 0.0100 +MM1 C8 C9 SINGLE n 1.515 0.0175 1.515 0.0175 +MM1 C9 C10 SINGLE n 1.515 0.0175 1.515 0.0175 +MM1 C10 N11 SINGLE n 1.468 0.0100 1.468 0.0100 +MM1 N11 C12 SINGLE n 1.470 0.0113 1.470 0.0113 +MM1 C12 C13 SINGLE n 1.510 0.0200 1.510 0.0200 +MM1 C13 N14 SINGLE n 1.470 0.0113 1.470 0.0113 +MM1 C1 H11A SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C1 H12 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C2 H21 SINGLE n 1.092 0.0100 0.982 0.0163 +MM1 C2 H22 SINGLE n 1.092 0.0100 0.982 0.0163 +MM1 C3 H31 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C3 H32 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 N4 HN4 SINGLE n 1.018 0.0520 0.927 0.0200 +MM1 C5 H51 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C5 H52 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C6 H61 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C6 H62 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 N7 HN7 SINGLE n 1.018 0.0520 0.927 0.0200 +MM1 C8 H81 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C8 H82 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C9 H91 SINGLE n 1.092 0.0100 0.982 0.0163 +MM1 C9 H92 SINGLE n 1.092 0.0100 0.982 0.0163 +MM1 C10 H101 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C10 H102 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 N11 H11 SINGLE n 1.018 0.0520 0.927 0.0200 +MM1 C12 H121 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C12 H122 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C13 H131 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 C13 H132 SINGLE n 1.092 0.0100 0.979 0.0178 +MM1 N14 H14 SINGLE n 1.018 0.0520 0.927 0.0200 loop_ _chem_comp_angle.comp_id @@ -168,96 +214,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MM1 H14 N14 CU1 109.500 3.000 -MM1 H14 N14 C1 109.500 3.000 -MM1 H14 N14 C13 109.500 3.000 -MM1 CU1 N14 C1 109.500 3.000 -MM1 CU1 N14 C13 109.500 3.000 -MM1 C1 N14 C13 109.500 3.000 -MM1 N14 CU1 N4 90.000 3.000 -MM1 N14 CU1 N7 180.000 3.000 -MM1 N14 CU1 N11 90.000 3.000 -MM1 N4 CU1 N7 90.000 3.000 -MM1 N4 CU1 N11 180.000 3.000 -MM1 N7 CU1 N11 90.000 3.000 -MM1 N14 C1 H12 109.500 3.000 -MM1 N14 C1 H11A 109.500 3.000 -MM1 N14 C1 C2 109.500 3.000 -MM1 H12 C1 H11A 107.900 3.000 -MM1 H12 C1 C2 109.470 3.000 -MM1 H11A C1 C2 109.470 3.000 -MM1 N14 C13 H131 109.500 3.000 -MM1 N14 C13 H132 109.500 3.000 -MM1 N14 C13 C12 109.500 3.000 -MM1 H131 C13 H132 107.900 3.000 -MM1 H131 C13 C12 109.470 3.000 -MM1 H132 C13 C12 109.470 3.000 -MM1 C13 C12 H121 109.470 3.000 -MM1 C13 C12 H122 109.470 3.000 -MM1 C13 C12 N11 109.500 3.000 -MM1 H121 C12 H122 107.900 3.000 -MM1 H121 C12 N11 109.500 3.000 -MM1 H122 C12 N11 109.500 3.000 -MM1 C12 N11 H11 109.500 3.000 -MM1 C12 N11 C10 109.500 3.000 -MM1 C12 N11 CU1 109.500 3.000 -MM1 H11 N11 C10 109.500 3.000 -MM1 H11 N11 CU1 109.500 3.000 -MM1 C10 N11 CU1 109.500 3.000 -MM1 N11 C10 H101 109.500 3.000 -MM1 N11 C10 H102 109.500 3.000 -MM1 N11 C10 C9 109.500 3.000 -MM1 H101 C10 H102 107.900 3.000 -MM1 H101 C10 C9 109.470 3.000 -MM1 H102 C10 C9 109.470 3.000 -MM1 C10 C9 H91 109.470 3.000 -MM1 C10 C9 H92 109.470 3.000 -MM1 C10 C9 C8 111.000 3.000 -MM1 H91 C9 H92 107.900 3.000 -MM1 H91 C9 C8 109.470 3.000 -MM1 H92 C9 C8 109.470 3.000 -MM1 C9 C8 H81 109.470 3.000 -MM1 C9 C8 H82 109.470 3.000 -MM1 C9 C8 N7 109.500 3.000 -MM1 H81 C8 H82 107.900 3.000 -MM1 H81 C8 N7 109.500 3.000 -MM1 H82 C8 N7 109.500 3.000 -MM1 C8 N7 HN7 109.500 3.000 -MM1 C8 N7 C6 109.500 3.000 -MM1 C8 N7 CU1 109.500 3.000 -MM1 HN7 N7 C6 109.500 3.000 -MM1 HN7 N7 CU1 109.500 3.000 -MM1 C6 N7 CU1 109.500 3.000 -MM1 N7 C6 H61 109.500 3.000 -MM1 N7 C6 H62 109.500 3.000 -MM1 N7 C6 C5 109.500 3.000 -MM1 H61 C6 H62 107.900 3.000 -MM1 H61 C6 C5 109.470 3.000 -MM1 H62 C6 C5 109.470 3.000 -MM1 C6 C5 H51 109.470 3.000 -MM1 C6 C5 H52 109.470 3.000 -MM1 C6 C5 N4 109.500 3.000 -MM1 H51 C5 H52 107.900 3.000 -MM1 H51 C5 N4 109.500 3.000 -MM1 H52 C5 N4 109.500 3.000 -MM1 C5 N4 HN4 109.500 3.000 -MM1 C5 N4 C3 109.500 3.000 -MM1 C5 N4 CU1 109.500 3.000 -MM1 HN4 N4 C3 109.500 3.000 -MM1 HN4 N4 CU1 109.500 3.000 -MM1 C3 N4 CU1 109.500 3.000 -MM1 N4 C3 H31 109.500 3.000 -MM1 N4 C3 H32 109.500 3.000 -MM1 N4 C3 C2 109.500 3.000 -MM1 H31 C3 H32 107.900 3.000 -MM1 H31 C3 C2 109.470 3.000 -MM1 H32 C3 C2 109.470 3.000 -MM1 C3 C2 H22 109.470 3.000 -MM1 C3 C2 H21 109.470 3.000 -MM1 C3 C2 C1 111.000 3.000 -MM1 H22 C2 H21 107.900 3.000 -MM1 H22 C2 C1 109.470 3.000 -MM1 H21 C2 C1 109.470 3.000 +MM1 C2 C1 N14 111.841 1.96 +MM1 C2 C1 H11A 109.341 1.50 +MM1 C2 C1 H12 109.341 1.50 +MM1 N14 C1 H11A 109.162 1.50 +MM1 N14 C1 H12 109.162 1.50 +MM1 H11A C1 H12 107.932 1.94 +MM1 C1 C2 C3 113.297 3.00 +MM1 C1 C2 H21 108.968 1.50 +MM1 C1 C2 H22 108.968 1.50 +MM1 C3 C2 H21 108.968 1.50 +MM1 C3 C2 H22 108.968 1.50 +MM1 H21 C2 H22 107.601 2.35 +MM1 C2 C3 N4 111.841 1.96 +MM1 C2 C3 H31 109.341 1.50 +MM1 C2 C3 H32 109.341 1.50 +MM1 N4 C3 H31 109.162 1.50 +MM1 N4 C3 H32 109.162 1.50 +MM1 H31 C3 H32 107.932 1.94 +MM1 C3 N4 C5 112.827 2.06 +MM1 C3 N4 HN4 109.705 3.00 +MM1 C5 N4 HN4 108.825 3.00 +MM1 N4 C5 C6 112.139 3.00 +MM1 N4 C5 H51 109.389 1.62 +MM1 N4 C5 H52 109.389 1.62 +MM1 C6 C5 H51 109.245 1.50 +MM1 C6 C5 H52 109.245 1.50 +MM1 H51 C5 H52 107.969 1.50 +MM1 C5 C6 N7 112.139 3.00 +MM1 C5 C6 H61 109.245 1.50 +MM1 C5 C6 H62 109.245 1.50 +MM1 N7 C6 H61 109.389 1.62 +MM1 N7 C6 H62 109.389 1.62 +MM1 H61 C6 H62 107.969 1.50 +MM1 C6 N7 C8 112.827 2.06 +MM1 C6 N7 HN7 108.825 3.00 +MM1 C8 N7 HN7 109.705 3.00 +MM1 N7 C8 C9 111.841 1.96 +MM1 N7 C8 H81 109.162 1.50 +MM1 N7 C8 H82 109.162 1.50 +MM1 C9 C8 H81 109.341 1.50 +MM1 C9 C8 H82 109.341 1.50 +MM1 H81 C8 H82 107.932 1.94 +MM1 C8 C9 C10 113.297 3.00 +MM1 C8 C9 H91 108.968 1.50 +MM1 C8 C9 H92 108.968 1.50 +MM1 C10 C9 H91 108.968 1.50 +MM1 C10 C9 H92 108.968 1.50 +MM1 H91 C9 H92 107.601 2.35 +MM1 C9 C10 N11 111.841 1.96 +MM1 C9 C10 H101 109.341 1.50 +MM1 C9 C10 H102 109.341 1.50 +MM1 N11 C10 H101 109.162 1.50 +MM1 N11 C10 H102 109.162 1.50 +MM1 H101 C10 H102 107.932 1.94 +MM1 C10 N11 C12 112.827 2.06 +MM1 C10 N11 H11 109.705 3.00 +MM1 C12 N11 H11 108.825 3.00 +MM1 N11 C12 C13 112.139 3.00 +MM1 N11 C12 H121 109.389 1.62 +MM1 N11 C12 H122 109.389 1.62 +MM1 C13 C12 H121 109.245 1.50 +MM1 C13 C12 H122 109.245 1.50 +MM1 H121 C12 H122 107.969 1.50 +MM1 C12 C13 N14 112.139 3.00 +MM1 C12 C13 H131 109.245 1.50 +MM1 C12 C13 H132 109.245 1.50 +MM1 N14 C13 H131 109.389 1.62 +MM1 N14 C13 H132 109.389 1.62 +MM1 H131 C13 H132 107.969 1.50 +MM1 C1 N14 C13 112.827 2.06 +MM1 C1 N14 H14 109.705 3.00 +MM1 C13 N14 H14 108.825 3.00 loop_ _chem_comp_tor.comp_id @@ -269,24 +297,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM1 var_1 H14 N14 CU1 N4 75.515 20.000 3 -MM1 var_2 N14 CU1 N4 C5 167.898 20.000 3 -MM1 var_3 N14 CU1 N7 C8 -67.530 20.000 3 -MM1 var_4 N14 CU1 N11 C12 10.667 20.000 3 -MM1 var_5 H14 N14 C1 C2 -59.788 20.000 3 -MM1 var_6 N14 C1 C2 C3 180.000 20.000 3 -MM1 var_7 H14 N14 C13 C12 79.758 20.000 3 -MM1 var_8 N14 C13 C12 N11 180.000 20.000 3 -MM1 var_9 C13 C12 N11 C10 -163.002 20.000 3 -MM1 var_10 C12 N11 C10 C9 -171.871 20.000 3 -MM1 var_11 N11 C10 C9 C8 180.000 20.000 3 -MM1 var_12 C10 C9 C8 N7 180.000 20.000 3 -MM1 var_13 C9 C8 N7 C6 -176.980 20.000 3 -MM1 var_14 C8 N7 C6 C5 172.657 20.000 3 -MM1 var_15 N7 C6 C5 N4 180.000 20.000 3 -MM1 var_16 C6 C5 N4 C3 165.707 20.000 3 -MM1 var_17 C5 N4 C3 C2 176.101 20.000 3 -MM1 var_18 N4 C3 C2 C1 180.000 20.000 3 +MM1 sp3_sp3_1 N14 C1 C2 C3 180.000 10.0 3 +MM1 sp3_sp3_10 C2 C1 N14 C13 180.000 10.0 3 +MM1 sp3_sp3_83 C13 C12 N11 C10 -60.000 10.0 3 +MM1 sp3_sp3_88 N11 C12 C13 N14 180.000 10.0 3 +MM1 sp3_sp3_98 C12 C13 N14 C1 -60.000 10.0 3 +MM1 sp3_sp3_16 C1 C2 C3 N4 180.000 10.0 3 +MM1 sp3_sp3_25 C2 C3 N4 C5 180.000 10.0 3 +MM1 sp3_sp3_32 C6 C5 N4 C3 -60.000 10.0 3 +MM1 sp3_sp3_37 N4 C5 C6 N7 180.000 10.0 3 +MM1 sp3_sp3_47 C5 C6 N7 C8 -60.000 10.0 3 +MM1 sp3_sp3_52 C9 C8 N7 C6 180.000 10.0 3 +MM1 sp3_sp3_58 N7 C8 C9 C10 180.000 10.0 3 +MM1 sp3_sp3_67 N11 C10 C9 C8 180.000 10.0 3 +MM1 sp3_sp3_76 C9 C10 N11 C12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -296,8 +320,24 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MM1 chir_01 N4 CU1 C3 C5 negativ -MM1 chir_02 N7 CU1 C6 C8 positiv -MM1 chir_03 N11 CU1 C10 C12 positiv -MM1 chir_04 N14 CU1 C1 C13 positiv -MM1 chir_05 CU1 N14 N7 N4 cross2 +MM1 chir_1 N4 C5 C3 HN4 both +MM1 chir_2 N7 C6 C8 HN7 both +MM1 chir_3 N11 C12 C10 H11 both +MM1 chir_4 N14 C13 C1 H14 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MM1 acedrg 290 "dictionary generator" +MM1 acedrg_database 12 "data source" +MM1 rdkit 2019.09.1 "Chemoinformatics tool" +MM1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MM1 servalcat 0.4.62 'optimization tool' diff --git a/m/MM2.cif b/m/MM2.cif new file mode 100644 index 0000000000..e9c62052c5 --- /dev/null +++ b/m/MM2.cif @@ -0,0 +1,628 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MM2 MM2 "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2" NON-POLYMER 90 36 . + +data_comp_MM2 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MM2 CU1 CU1 CU CU 0.00 0.930 16.008 22.660 +MM2 CU2 CU2 CU CU 0.00 1.303 11.830 11.504 +MM2 C1 C1 C CH2 0 3.446 14.912 22.733 +MM2 C2 C2 C CH2 0 2.962 13.763 21.866 +MM2 C3 C3 C CH2 0 1.518 13.875 21.358 +MM2 N4 N4 N N30 0 1.146 15.130 20.615 +MM2 C5 C5 C CH2 0 -0.272 15.611 20.738 +MM2 C6 C6 C CH2 0 -0.458 17.120 20.821 +MM2 N7 N7 N N31 0 -0.279 17.606 22.202 +MM2 C8 C8 C CH2 0 -1.459 18.138 22.912 +MM2 C9 C9 C CH2 0 -2.043 17.116 23.879 +MM2 C10 C10 C CH2 0 -1.136 16.731 25.039 +MM2 N11 N11 N N31 0 0.181 16.257 24.578 +MM2 C12 C12 C CH2 0 1.359 16.922 25.172 +MM2 C13 C13 C CH2 0 2.644 16.521 24.481 +MM2 N14 N14 N N31 0 2.467 15.237 23.781 +MM2 C4 C4 C CH2 0 -1.248 11.677 10.229 +MM2 C7 C7 C CH2 0 -1.517 12.104 11.659 +MM2 C11 C11 C CH2 0 -0.367 12.825 12.393 +MM2 N1 N1 N N30 0 0.488 12.024 13.342 +MM2 C14 C14 C CH2 0 1.148 10.705 13.073 +MM2 C15 C15 C CH2 0 2.615 10.825 12.735 +MM2 N2 N2 N N31 0 2.906 10.644 11.302 +MM2 C16 C16 C CH2 0 4.330 10.756 10.930 +MM2 C17 C17 C CH2 0 4.555 11.767 9.819 +MM2 C18 C18 C CH2 0 3.662 13.005 9.871 +MM2 N3 N3 N N31 0 2.225 12.673 9.927 +MM2 C19 C19 C CH2 0 1.564 12.453 8.623 +MM2 C20 C20 C CH2 0 0.680 11.243 8.698 +MM2 N5 N5 N N31 0 0.108 11.126 10.050 +MM2 C21 C21 C CR16 0 1.308 13.820 15.686 +MM2 C22 C22 C CR6 0 0.338 12.837 15.831 +MM2 C23 C23 C CR16 0 -0.201 12.641 17.092 +MM2 C24 C24 C CR16 0 0.220 13.380 18.176 +MM2 C25 C25 C CR6 0 1.194 14.366 18.049 +MM2 C26 C26 C CR16 0 1.730 14.567 16.780 +MM2 C27 C27 C CH2 0 -0.180 11.992 14.682 +MM2 C28 C28 C CH2 0 1.689 15.214 19.221 +MM2 H11A H11A H H 0 3.601 15.698 22.168 +MM2 H12 H12 H H 0 4.297 14.667 23.152 +MM2 H21A H21A H H 0 3.048 12.929 22.377 +MM2 H22 H22 H H 0 3.563 13.680 21.094 +MM2 H31 H31 H H 0 0.924 13.777 22.131 +MM2 H32 H32 H H 0 1.348 13.105 20.780 +MM2 H51 H51 H H 0 -0.685 15.212 21.534 +MM2 H52 H52 H H 0 -0.787 15.292 19.970 +MM2 H61 H61 H H 0 -1.349 17.350 20.486 +MM2 H62 H62 H H 0 0.195 17.563 20.244 +MM2 HN7 HN7 H H 0 0.380 18.263 22.192 +MM2 H81 H81 H H 0 -2.150 18.410 22.273 +MM2 H82 H82 H H 0 -1.194 18.939 23.410 +MM2 H91 H91 H H 0 -2.272 16.304 23.377 +MM2 H92 H92 H H 0 -2.883 17.473 24.243 +MM2 H101 H101 H H 0 -1.566 16.021 25.559 +MM2 H102 H102 H H 0 -1.028 17.506 25.631 +MM2 H11 H11 H H 0 0.223 15.344 24.753 +MM2 H121 H121 H H 0 1.420 16.687 26.122 +MM2 H122 H122 H H 0 1.256 17.895 25.109 +MM2 H131 H131 H H 0 3.358 16.438 25.145 +MM2 H132 H132 H H 0 2.899 17.223 23.845 +MM2 H14 H14 H H 0 2.478 14.559 24.421 +MM2 H41 H41 H H 0 -1.372 12.451 9.640 +MM2 H42 H42 H H 0 -1.903 10.998 9.969 +MM2 H71 H71 H H 0 -1.769 11.309 12.177 +MM2 H72 H72 H H 0 -2.302 12.693 11.663 +MM2 H111 H111 H H 0 -0.768 13.570 12.894 +MM2 H112 H112 H H 0 0.208 13.250 11.735 +MM2 H141 H141 H H 0 0.682 10.229 12.364 +MM2 H142 H142 H H 0 1.091 10.134 13.866 +MM2 H151 H151 H H 0 3.109 10.151 13.248 +MM2 H152 H152 H H 0 2.939 11.706 13.023 +MM2 HN2 HN2 H H 0 2.600 9.811 11.023 +MM2 H161 H161 H H 0 4.651 9.879 10.636 +MM2 H162 H162 H H 0 4.863 11.017 11.712 +MM2 H171 H171 H H 0 4.421 11.319 8.955 +MM2 H172 H172 H H 0 5.493 12.056 9.844 +MM2 H181 H181 H H 0 3.844 13.568 9.089 +MM2 H182 H182 H H 0 3.894 13.529 10.665 +MM2 HN3 HN3 H H 0 1.814 13.396 10.316 +MM2 H191 H191 H H 0 2.226 12.323 7.911 +MM2 H192 H192 H H 0 1.022 13.236 8.394 +MM2 H201 H201 H H 0 1.209 10.443 8.497 +MM2 H202 H202 H H 0 -0.030 11.313 8.024 +MM2 HN5 HN5 H H 0 0.069 10.220 10.228 +MM2 H21 H21 H H 0 1.690 13.981 14.837 +MM2 H23 H23 H H 0 -0.865 11.981 17.213 +MM2 H24 H24 H H 0 -0.170 13.213 19.015 +MM2 H26 H26 H H 0 2.394 15.227 16.660 +MM2 H271 H271 H H 0 -0.195 11.057 15.009 +MM2 H272 H272 H H 0 -1.134 12.236 14.569 +MM2 H281 H281 H H 0 2.666 15.057 19.280 +MM2 H282 H282 H H 0 1.599 16.160 18.934 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MM2 C1 C(CCHH)(NCH)(H)2 +MM2 C2 C(CHHN)2(H)2 +MM2 C3 C(CCHH)(NCC)(H)2 +MM2 N4 N(CC[6a]HH)(CCHH)2 +MM2 C5 C(CHHN)(NCC)(H)2 +MM2 C6 C(CHHN)(NCH)(H)2 +MM2 N7 N(CCHH)2(H) +MM2 C8 C(CCHH)(NCH)(H)2 +MM2 C9 C(CHHN)2(H)2 +MM2 C10 C(CCHH)(NCH)(H)2 +MM2 N11 N(CCHH)2(H) +MM2 C12 C(CHHN)(NCH)(H)2 +MM2 C13 C(CHHN)(NCH)(H)2 +MM2 N14 N(CCHH)2(H) +MM2 C4 C(CCHH)(NCH)(H)2 +MM2 C7 C(CHHN)2(H)2 +MM2 C11 C(CCHH)(NCC)(H)2 +MM2 N1 N(CC[6a]HH)(CCHH)2 +MM2 C14 C(CHHN)(NCC)(H)2 +MM2 C15 C(CHHN)(NCH)(H)2 +MM2 N2 N(CCHH)2(H) +MM2 C16 C(CCHH)(NCH)(H)2 +MM2 C17 C(CHHN)2(H)2 +MM2 C18 C(CCHH)(NCH)(H)2 +MM2 N3 N(CCHH)2(H) +MM2 C19 C(CHHN)(NCH)(H)2 +MM2 C20 C(CHHN)(NCH)(H)2 +MM2 N5 N(CCHH)2(H) +MM2 C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM2 C22 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +MM2 C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM2 C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM2 C25 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +MM2 C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM2 C27 C(C[6a]C[6a]2)(NCC)(H)2 +MM2 C28 C(C[6a]C[6a]2)(NCC)(H)2 +MM2 H11A H(CCHN) +MM2 H12 H(CCHN) +MM2 H21A H(CCCH) +MM2 H22 H(CCCH) +MM2 H31 H(CCHN) +MM2 H32 H(CCHN) +MM2 H51 H(CCHN) +MM2 H52 H(CCHN) +MM2 H61 H(CCHN) +MM2 H62 H(CCHN) +MM2 HN7 H(NCC) +MM2 H81 H(CCHN) +MM2 H82 H(CCHN) +MM2 H91 H(CCCH) +MM2 H92 H(CCCH) +MM2 H101 H(CCHN) +MM2 H102 H(CCHN) +MM2 H11 H(NCC) +MM2 H121 H(CCHN) +MM2 H122 H(CCHN) +MM2 H131 H(CCHN) +MM2 H132 H(CCHN) +MM2 H14 H(NCC) +MM2 H41 H(CCHN) +MM2 H42 H(CCHN) +MM2 H71 H(CCCH) +MM2 H72 H(CCCH) +MM2 H111 H(CCHN) +MM2 H112 H(CCHN) +MM2 H141 H(CCHN) +MM2 H142 H(CCHN) +MM2 H151 H(CCHN) +MM2 H152 H(CCHN) +MM2 HN2 H(NCC) +MM2 H161 H(CCHN) +MM2 H162 H(CCHN) +MM2 H171 H(CCCH) +MM2 H172 H(CCCH) +MM2 H181 H(CCHN) +MM2 H182 H(CCHN) +MM2 HN3 H(NCC) +MM2 H191 H(CCHN) +MM2 H192 H(CCHN) +MM2 H201 H(CCHN) +MM2 H202 H(CCHN) +MM2 HN5 H(NCC) +MM2 H21 H(C[6a]C[6a]2) +MM2 H23 H(C[6a]C[6a]2) +MM2 H24 H(C[6a]C[6a]2) +MM2 H26 H(C[6a]C[6a]2) +MM2 H271 H(CC[6a]HN) +MM2 H272 H(CC[6a]HN) +MM2 H281 H(CC[6a]HN) +MM2 H282 H(CC[6a]HN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MM2 CU1 N4 SING n 1.99 0.05 1.99 0.05 +MM2 CU1 N7 SING n 1.99 0.05 1.99 0.05 +MM2 CU1 N11 SING n 1.99 0.05 1.99 0.05 +MM2 CU1 N14 SING n 1.99 0.05 1.99 0.05 +MM2 CU2 N1 SING n 2.0 0.01 2.0 0.01 +MM2 CU2 N2 SING n 2.0 0.01 2.0 0.01 +MM2 CU2 N3 SING n 2.0 0.01 2.0 0.01 +MM2 CU2 N5 SING n 2.0 0.01 2.0 0.01 +MM2 C1 C2 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C1 N14 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 C2 C3 SINGLE n 1.514 0.0193 1.514 0.0193 +MM2 C3 N4 SINGLE n 1.469 0.0141 1.469 0.0141 +MM2 N4 C5 SINGLE n 1.470 0.0131 1.470 0.0131 +MM2 N4 C28 SINGLE n 1.473 0.0100 1.473 0.0100 +MM2 C5 C6 SINGLE n 1.513 0.0200 1.513 0.0200 +MM2 C6 N7 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 N7 C8 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 C8 C9 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C9 C10 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C10 N11 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 N11 C12 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 C12 C13 SINGLE n 1.510 0.0200 1.510 0.0200 +MM2 C13 N14 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 C4 C7 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C4 N5 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 C7 C11 SINGLE n 1.514 0.0193 1.514 0.0193 +MM2 C11 N1 SINGLE n 1.469 0.0141 1.469 0.0141 +MM2 N1 C14 SINGLE n 1.470 0.0131 1.470 0.0131 +MM2 N1 C27 SINGLE n 1.473 0.0100 1.473 0.0100 +MM2 C14 C15 SINGLE n 1.513 0.0200 1.513 0.0200 +MM2 C15 N2 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 N2 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 C16 C17 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C17 C18 SINGLE n 1.515 0.0175 1.515 0.0175 +MM2 C18 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +MM2 N3 C19 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 C19 C20 SINGLE n 1.510 0.0200 1.510 0.0200 +MM2 C20 N5 SINGLE n 1.470 0.0113 1.470 0.0113 +MM2 C21 C22 DOUBLE y 1.388 0.0100 1.388 0.0100 +MM2 C21 C26 SINGLE y 1.384 0.0132 1.384 0.0132 +MM2 C22 C23 SINGLE y 1.388 0.0100 1.388 0.0100 +MM2 C22 C27 SINGLE n 1.513 0.0116 1.513 0.0116 +MM2 C23 C24 DOUBLE y 1.384 0.0132 1.384 0.0132 +MM2 C24 C25 SINGLE y 1.388 0.0100 1.388 0.0100 +MM2 C25 C26 DOUBLE y 1.388 0.0100 1.388 0.0100 +MM2 C25 C28 SINGLE n 1.513 0.0116 1.513 0.0116 +MM2 C1 H11A SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C1 H12 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C2 H21A SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C2 H22 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C3 H31 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C3 H32 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C5 H51 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C5 H52 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C6 H61 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C6 H62 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N7 HN7 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C8 H81 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C8 H82 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C9 H91 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C9 H92 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C10 H101 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C10 H102 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N11 H11 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C12 H121 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C12 H122 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C13 H131 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C13 H132 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N14 H14 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C4 H41 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C4 H42 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C7 H71 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C7 H72 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C11 H111 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C11 H112 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C14 H141 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C14 H142 SINGLE n 1.092 0.0100 0.980 0.0176 +MM2 C15 H151 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C15 H152 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N2 HN2 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C16 H161 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C16 H162 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C17 H171 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C17 H172 SINGLE n 1.092 0.0100 0.982 0.0163 +MM2 C18 H181 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C18 H182 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N3 HN3 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C19 H191 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C19 H192 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C20 H201 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 C20 H202 SINGLE n 1.092 0.0100 0.979 0.0178 +MM2 N5 HN5 SINGLE n 1.018 0.0520 0.927 0.0200 +MM2 C21 H21 SINGLE n 1.085 0.0150 0.944 0.0143 +MM2 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +MM2 C24 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +MM2 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0143 +MM2 C27 H271 SINGLE n 1.092 0.0100 0.991 0.0200 +MM2 C27 H272 SINGLE n 1.092 0.0100 0.991 0.0200 +MM2 C28 H281 SINGLE n 1.092 0.0100 0.991 0.0200 +MM2 C28 H282 SINGLE n 1.092 0.0100 0.991 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MM2 C2 C1 N14 111.841 1.96 +MM2 C2 C1 H11A 109.341 1.50 +MM2 C2 C1 H12 109.341 1.50 +MM2 N14 C1 H11A 109.162 1.50 +MM2 N14 C1 H12 109.162 1.50 +MM2 H11A C1 H12 107.932 1.94 +MM2 C1 C2 C3 113.554 3.00 +MM2 C1 C2 H21A 108.968 1.50 +MM2 C1 C2 H22 108.968 1.50 +MM2 C3 C2 H21A 108.948 1.50 +MM2 C3 C2 H22 108.948 1.50 +MM2 H21A C2 H22 107.601 2.35 +MM2 C2 C3 N4 114.041 2.24 +MM2 C2 C3 H31 108.861 1.50 +MM2 C2 C3 H32 108.861 1.50 +MM2 N4 C3 H31 108.784 1.50 +MM2 N4 C3 H32 108.784 1.50 +MM2 H31 C3 H32 107.637 1.50 +MM2 C3 N4 C5 111.852 3.00 +MM2 C3 N4 C28 111.016 2.97 +MM2 C5 N4 C28 110.852 1.89 +MM2 N4 C5 C6 112.815 2.45 +MM2 N4 C5 H51 109.020 1.50 +MM2 N4 C5 H52 109.020 1.50 +MM2 C6 C5 H51 108.988 1.50 +MM2 C6 C5 H52 108.988 1.50 +MM2 H51 C5 H52 107.919 1.50 +MM2 C5 C6 N7 112.179 3.00 +MM2 C5 C6 H61 109.465 1.50 +MM2 C5 C6 H62 109.465 1.50 +MM2 N7 C6 H61 109.389 1.62 +MM2 N7 C6 H62 109.389 1.62 +MM2 H61 C6 H62 107.969 1.50 +MM2 C6 N7 C8 112.827 2.06 +MM2 C6 N7 HN7 108.825 3.00 +MM2 C8 N7 HN7 109.705 3.00 +MM2 N7 C8 C9 111.841 1.96 +MM2 N7 C8 H81 109.162 1.50 +MM2 N7 C8 H82 109.162 1.50 +MM2 C9 C8 H81 109.341 1.50 +MM2 C9 C8 H82 109.341 1.50 +MM2 H81 C8 H82 107.932 1.94 +MM2 C8 C9 C10 113.297 3.00 +MM2 C8 C9 H91 108.968 1.50 +MM2 C8 C9 H92 108.968 1.50 +MM2 C10 C9 H91 108.968 1.50 +MM2 C10 C9 H92 108.968 1.50 +MM2 H91 C9 H92 107.601 2.35 +MM2 C9 C10 N11 111.841 1.96 +MM2 C9 C10 H101 109.341 1.50 +MM2 C9 C10 H102 109.341 1.50 +MM2 N11 C10 H101 109.162 1.50 +MM2 N11 C10 H102 109.162 1.50 +MM2 H101 C10 H102 107.932 1.94 +MM2 C10 N11 C12 112.827 2.06 +MM2 C10 N11 H11 109.705 3.00 +MM2 C12 N11 H11 108.825 3.00 +MM2 N11 C12 C13 112.139 3.00 +MM2 N11 C12 H121 109.389 1.62 +MM2 N11 C12 H122 109.389 1.62 +MM2 C13 C12 H121 109.245 1.50 +MM2 C13 C12 H122 109.245 1.50 +MM2 H121 C12 H122 107.969 1.50 +MM2 C12 C13 N14 112.139 3.00 +MM2 C12 C13 H131 109.245 1.50 +MM2 C12 C13 H132 109.245 1.50 +MM2 N14 C13 H131 109.389 1.62 +MM2 N14 C13 H132 109.389 1.62 +MM2 H131 C13 H132 107.969 1.50 +MM2 C1 N14 C13 112.827 2.06 +MM2 C1 N14 H14 109.705 3.00 +MM2 C13 N14 H14 108.825 3.00 +MM2 C7 C4 N5 111.841 1.96 +MM2 C7 C4 H41 109.341 1.50 +MM2 C7 C4 H42 109.341 1.50 +MM2 N5 C4 H41 109.162 1.50 +MM2 N5 C4 H42 109.162 1.50 +MM2 H41 C4 H42 107.932 1.94 +MM2 C4 C7 C11 113.554 3.00 +MM2 C4 C7 H71 108.968 1.50 +MM2 C4 C7 H72 108.968 1.50 +MM2 C11 C7 H71 108.948 1.50 +MM2 C11 C7 H72 108.948 1.50 +MM2 H71 C7 H72 107.601 2.35 +MM2 C7 C11 N1 114.041 2.24 +MM2 C7 C11 H111 108.861 1.50 +MM2 C7 C11 H112 108.861 1.50 +MM2 N1 C11 H111 108.784 1.50 +MM2 N1 C11 H112 108.784 1.50 +MM2 H111 C11 H112 107.637 1.50 +MM2 C11 N1 C14 111.852 3.00 +MM2 C11 N1 C27 111.016 2.97 +MM2 C14 N1 C27 110.852 1.89 +MM2 N1 C14 C15 112.815 2.45 +MM2 N1 C14 H141 109.020 1.50 +MM2 N1 C14 H142 109.020 1.50 +MM2 C15 C14 H141 108.988 1.50 +MM2 C15 C14 H142 108.988 1.50 +MM2 H141 C14 H142 107.919 1.50 +MM2 C14 C15 N2 112.179 3.00 +MM2 C14 C15 H151 109.465 1.50 +MM2 C14 C15 H152 109.465 1.50 +MM2 N2 C15 H151 109.389 1.62 +MM2 N2 C15 H152 109.389 1.62 +MM2 H151 C15 H152 107.969 1.50 +MM2 C15 N2 C16 112.827 2.06 +MM2 C15 N2 HN2 108.825 3.00 +MM2 C16 N2 HN2 109.705 3.00 +MM2 N2 C16 C17 111.841 1.96 +MM2 N2 C16 H161 109.162 1.50 +MM2 N2 C16 H162 109.162 1.50 +MM2 C17 C16 H161 109.341 1.50 +MM2 C17 C16 H162 109.341 1.50 +MM2 H161 C16 H162 107.932 1.94 +MM2 C16 C17 C18 113.297 3.00 +MM2 C16 C17 H171 108.968 1.50 +MM2 C16 C17 H172 108.968 1.50 +MM2 C18 C17 H171 108.968 1.50 +MM2 C18 C17 H172 108.968 1.50 +MM2 H171 C17 H172 107.601 2.35 +MM2 C17 C18 N3 111.841 1.96 +MM2 C17 C18 H181 109.341 1.50 +MM2 C17 C18 H182 109.341 1.50 +MM2 N3 C18 H181 109.162 1.50 +MM2 N3 C18 H182 109.162 1.50 +MM2 H181 C18 H182 107.932 1.94 +MM2 C18 N3 C19 112.827 2.06 +MM2 C18 N3 HN3 109.705 3.00 +MM2 C19 N3 HN3 108.825 3.00 +MM2 N3 C19 C20 112.139 3.00 +MM2 N3 C19 H191 109.389 1.62 +MM2 N3 C19 H192 109.389 1.62 +MM2 C20 C19 H191 109.245 1.50 +MM2 C20 C19 H192 109.245 1.50 +MM2 H191 C19 H192 107.969 1.50 +MM2 C19 C20 N5 112.139 3.00 +MM2 C19 C20 H201 109.245 1.50 +MM2 C19 C20 H202 109.245 1.50 +MM2 N5 C20 H201 109.389 1.62 +MM2 N5 C20 H202 109.389 1.62 +MM2 H201 C20 H202 107.969 1.50 +MM2 C4 N5 C20 112.827 2.06 +MM2 C4 N5 HN5 109.705 3.00 +MM2 C20 N5 HN5 108.825 3.00 +MM2 C22 C21 C26 120.784 1.50 +MM2 C22 C21 H21 119.595 1.50 +MM2 C26 C21 H21 119.622 1.50 +MM2 C21 C22 C23 118.429 1.50 +MM2 C21 C22 C27 120.787 1.50 +MM2 C23 C22 C27 120.787 1.50 +MM2 C22 C23 C24 120.784 1.50 +MM2 C22 C23 H23 119.595 1.50 +MM2 C24 C23 H23 119.622 1.50 +MM2 C23 C24 C25 120.784 1.50 +MM2 C23 C24 H24 119.622 1.50 +MM2 C25 C24 H24 119.595 1.50 +MM2 C24 C25 C26 118.429 1.50 +MM2 C24 C25 C28 120.787 1.50 +MM2 C26 C25 C28 120.787 1.50 +MM2 C21 C26 C25 120.784 1.50 +MM2 C21 C26 H26 119.622 1.50 +MM2 C25 C26 H26 119.595 1.50 +MM2 N1 C27 C22 113.238 2.75 +MM2 N1 C27 H271 108.917 1.50 +MM2 N1 C27 H272 108.917 1.50 +MM2 C22 C27 H271 108.995 1.50 +MM2 C22 C27 H272 108.995 1.50 +MM2 H271 C27 H272 107.886 1.50 +MM2 N4 C28 C25 113.238 2.75 +MM2 N4 C28 H281 108.917 1.50 +MM2 N4 C28 H282 108.917 1.50 +MM2 C25 C28 H281 108.995 1.50 +MM2 C25 C28 H282 108.995 1.50 +MM2 H281 C28 H282 107.886 1.50 +MM2 N11 CU1 N14 90.099 5.842 +MM2 N11 CU1 N4 180.0 9.611 +MM2 N11 CU1 N7 90.099 5.842 +MM2 N14 CU1 N4 90.099 5.842 +MM2 N14 CU1 N7 180.0 9.611 +MM2 N4 CU1 N7 90.099 5.842 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MM2 sp3_sp3_1 N14 C1 C2 C3 180.000 10.0 3 +MM2 sp3_sp3_10 C2 C1 N14 C13 180.000 10.0 3 +MM2 sp3_sp3_89 C13 C12 N11 C10 -60.000 10.0 3 +MM2 sp3_sp3_94 N11 C12 C13 N14 180.000 10.0 3 +MM2 sp3_sp3_104 C12 C13 N14 C1 -60.000 10.0 3 +MM2 sp3_sp3_109 N5 C4 C7 C11 180.000 10.0 3 +MM2 sp3_sp3_118 C7 C4 N5 C20 180.000 10.0 3 +MM2 sp3_sp3_124 N1 C11 C7 C4 180.000 10.0 3 +MM2 sp3_sp3_134 C7 C11 N1 C14 -60.000 10.0 3 +MM2 sp3_sp3_139 C15 C14 N1 C11 180.000 10.0 3 +MM2 sp3_sp3_146 C22 C27 N1 C11 -60.000 10.0 3 +MM2 sp3_sp3_151 N1 C14 C15 N2 180.000 10.0 3 +MM2 sp3_sp3_161 C14 C15 N2 C16 -60.000 10.0 3 +MM2 sp3_sp3_16 C1 C2 C3 N4 180.000 10.0 3 +MM2 sp3_sp3_166 C17 C16 N2 C15 180.000 10.0 3 +MM2 sp3_sp3_172 N2 C16 C17 C18 180.000 10.0 3 +MM2 sp3_sp3_181 C16 C17 C18 N3 180.000 10.0 3 +MM2 sp3_sp3_190 C17 C18 N3 C19 180.000 10.0 3 +MM2 sp3_sp3_197 C20 C19 N3 C18 -60.000 10.0 3 +MM2 sp3_sp3_202 N3 C19 C20 N5 180.000 10.0 3 +MM2 sp3_sp3_212 C19 C20 N5 C4 -60.000 10.0 3 +MM2 const_sp2_sp2_1 C26 C21 C22 C23 0.000 0.0 1 +MM2 const_sp2_sp2_4 H21 C21 C22 C27 0.000 0.0 1 +MM2 const_21 C22 C21 C26 C25 0.000 0.0 1 +MM2 const_24 H21 C21 C26 H26 0.000 0.0 1 +MM2 const_sp2_sp2_5 C21 C22 C23 C24 0.000 0.0 1 +MM2 const_sp2_sp2_8 C27 C22 C23 H23 0.000 0.0 1 +MM2 sp2_sp3_2 C21 C22 C27 N1 -90.000 20.0 6 +MM2 sp3_sp3_26 C2 C3 N4 C5 -60.000 10.0 3 +MM2 const_sp2_sp2_9 C22 C23 C24 C25 0.000 0.0 1 +MM2 const_12 H23 C23 C24 H24 0.000 0.0 1 +MM2 const_13 C23 C24 C25 C26 0.000 0.0 1 +MM2 const_16 H24 C24 C25 C28 0.000 0.0 1 +MM2 const_17 C24 C25 C26 C21 0.000 0.0 1 +MM2 const_20 C28 C25 C26 H26 0.000 0.0 1 +MM2 sp2_sp3_8 C24 C25 C28 N4 -90.000 20.0 6 +MM2 sp3_sp3_38 C25 C28 N4 C3 -60.000 10.0 3 +MM2 sp3_sp3_31 C6 C5 N4 C3 180.000 10.0 3 +MM2 sp3_sp3_43 N4 C5 C6 N7 180.000 10.0 3 +MM2 sp3_sp3_53 C5 C6 N7 C8 -60.000 10.0 3 +MM2 sp3_sp3_58 C9 C8 N7 C6 180.000 10.0 3 +MM2 sp3_sp3_64 N7 C8 C9 C10 180.000 10.0 3 +MM2 sp3_sp3_73 N11 C10 C9 C8 180.000 10.0 3 +MM2 sp3_sp3_82 C9 C10 N11 C12 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +MM2 chir_1 N4 C5 C28 C3 both +MM2 chir_2 N1 C14 C27 C11 both +MM2 chir_3 N7 C6 C8 HN7 both +MM2 chir_4 N11 C12 C10 H11 both +MM2 chir_5 N14 C13 C1 H14 both +MM2 chir_6 N2 C15 C16 HN2 both +MM2 chir_7 N3 C19 C18 HN3 both +MM2 chir_8 N5 C20 C4 HN5 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MM2 plan-1 C21 0.020 +MM2 plan-1 C22 0.020 +MM2 plan-1 C23 0.020 +MM2 plan-1 C24 0.020 +MM2 plan-1 C25 0.020 +MM2 plan-1 C26 0.020 +MM2 plan-1 C27 0.020 +MM2 plan-1 C28 0.020 +MM2 plan-1 H21 0.020 +MM2 plan-1 H23 0.020 +MM2 plan-1 H24 0.020 +MM2 plan-1 H26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MM2 ring-1 C21 YES +MM2 ring-1 C22 YES +MM2 ring-1 C23 YES +MM2 ring-1 C24 YES +MM2 ring-1 C25 YES +MM2 ring-1 C26 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MM2 acedrg 290 "dictionary generator" +MM2 acedrg_database 12 "data source" +MM2 rdkit 2019.09.1 "Chemoinformatics tool" +MM2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MM2 servalcat 0.4.62 'optimization tool' diff --git a/m/MM5.cif b/m/MM5.cif index 5653506290..b432044e1b 100644 --- a/m/MM5.cif +++ b/m/MM5.cif @@ -7,101 +7,106 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MM5 MM5 '1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BI' NON-POLYMER 86 38 . +MM5 MM5 "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II)" NON-POLYMER 84 36 . data_comp_MM5 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -MM5 H32 H H 0.000 -MM5 C3 C CH2 0.000 -MM5 H31 H H 0.000 -MM5 C2 C CH2 0.000 -MM5 H21 H H 0.000 -MM5 H22 H H 0.000 -MM5 C1 C CH2 0.000 -MM5 H12 H H 0.000 -MM5 H11 H H 0.000 -MM5 N4 N NT 0.000 -MM5 NI1 NI NI 0.000 -MM5 N14 N N 0.000 -MM5 C5 C CH2 0.000 -MM5 H51 H H 0.000 -MM5 H52 H H 0.000 -MM5 C6 C CH2 0.000 -MM5 H61 H H 0.000 -MM5 H62 H H 0.000 -MM5 N7 N N 0.000 -MM5 C8 C CH2 0.000 -MM5 H81 H H 0.000 -MM5 H82 H H 0.000 -MM5 C9 C CH2 0.000 -MM5 H91 H H 0.000 -MM5 H92 H H 0.000 -MM5 C10 C CH2 0.000 -MM5 H101 H H 0.000 -MM5 H102 H H 0.000 -MM5 N11 N N 0.000 -MM5 C12 C CH2 0.000 -MM5 H121 H H 0.000 -MM5 H122 H H 0.000 -MM5 C13 C CH2 0.000 -MM5 H132 H H 0.000 -MM5 H131 H H 0.000 -MM5 C28 C CH2 0.000 -MM5 H281 H H 0.000 -MM5 H282 H H 0.000 -MM5 C11 C CR6 0.000 -MM5 C7 C CR16 0.000 -MM5 H7 H H 0.000 -MM5 C14 C CR16 0.000 -MM5 H14 H H 0.000 -MM5 C15 C CR16 0.000 -MM5 H15 H H 0.000 -MM5 C16 C CR6 0.000 -MM5 C4 C CR16 0.000 -MM5 H4 H H 0.000 -MM5 C17 C CH2 0.000 -MM5 H171 H H 0.000 -MM5 H172 H H 0.000 -MM5 N1 N NT 0.000 -MM5 NI2 NI NI 0.000 -MM5 N2 N N 0.000 -MM5 C19 C CH2 0.000 -MM5 H191 H H 0.000 -MM5 H192 H H 0.000 -MM5 C18 C CH2 0.000 -MM5 H182 H H 0.000 -MM5 H181 H H 0.000 -MM5 N5 N N 0.000 -MM5 C25 C CH2 0.000 -MM5 H251 H H 0.000 -MM5 H252 H H 0.000 -MM5 C26 C CH2 0.000 -MM5 H261 H H 0.000 -MM5 H262 H H 0.000 -MM5 C27 C CH2 0.000 -MM5 H272 H H 0.000 -MM5 H271 H H 0.000 -MM5 C24 C CH2 0.000 -MM5 H241 H H 0.000 -MM5 H242 H H 0.000 -MM5 C23 C CH2 0.000 -MM5 H232 H H 0.000 -MM5 H231 H H 0.000 -MM5 N3 N N 0.000 -MM5 C22 C CH2 0.000 -MM5 H221 H H 0.000 -MM5 H222 H H 0.000 -MM5 C21 C CH2 0.000 -MM5 H211 H H 0.000 -MM5 H212 H H 0.000 -MM5 C20 C CH2 0.000 -MM5 H202 H H 0.000 -MM5 H201 H H 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MM5 NI1 NI1 NI NI 3.00 -2.400 18.630 2.225 +MM5 NI2 NI2 NI NI 3.00 -0.585 7.214 2.021 +MM5 C13 C13 C CH2 0 -1.793 19.631 -0.360 +MM5 N14 N14 N N -1 -1.300 18.655 0.643 +MM5 C1 C1 C CH2 0 0.083 18.829 1.202 +MM5 C12 C12 C CH2 0 -2.628 20.708 0.273 +MM5 N11 N11 N N -1 -2.806 20.476 1.723 +MM5 C10 C10 C CH2 0 -3.538 21.545 2.492 +MM5 C9 C9 C CH2 0 -3.576 21.263 3.983 +MM5 C8 C8 C CH2 0 -4.246 19.954 4.353 +MM5 N7 N7 N N -1 -3.539 18.789 3.738 +MM5 C6 C6 C CH2 0 -3.891 17.418 4.099 +MM5 C5 C5 C CH2 0 -2.657 16.541 4.058 +MM5 N4 N4 N N30 0 -1.823 16.748 2.842 +MM5 C3 C3 C CH2 0 -0.439 17.242 3.178 +MM5 C2 C2 C CH2 0 0.522 17.648 2.046 +MM5 C4 C4 C CR16 0 -2.586 11.906 2.130 +MM5 C7 C7 C CR16 0 -2.771 13.248 1.829 +MM5 C11 C11 C CR6 0 -1.813 14.201 2.162 +MM5 C14 C14 C CR16 0 -0.657 13.755 2.792 +MM5 C15 C15 C CR16 0 -0.474 12.418 3.096 +MM5 C16 C16 C CR6 0 -1.429 11.468 2.762 +MM5 C17 C17 C CH2 0 -1.218 10.002 3.108 +MM5 N1 N1 N N30 0 -1.507 9.004 2.035 +MM5 C18 C18 C CH2 0 -2.373 7.873 2.485 +MM5 C19 C19 C CH2 0 -1.860 6.976 3.624 +MM5 N2 N2 N N -1 -1.284 5.709 3.136 +MM5 C20 C20 C CH2 0 -0.711 4.764 4.172 +MM5 C21 C21 C CH2 0 0.741 4.408 3.908 +MM5 C22 C22 C CH2 0 1.619 5.582 3.515 +MM5 N3 N3 N N -1 1.154 6.241 2.241 +MM5 C23 C23 C CH2 0 1.598 5.707 0.930 +MM5 C24 C24 C CH2 0 0.422 5.260 0.136 +MM5 N5 N5 N N -1 -0.679 6.235 0.273 +MM5 C25 C25 C CH2 0 -1.040 7.169 -0.857 +MM5 C26 C26 C CH2 0 -0.933 8.640 -0.483 +MM5 C27 C27 C CH2 0 -0.476 9.044 0.932 +MM5 C28 C28 C CH2 0 -2.025 15.676 1.820 +MM5 H131 H131 H H 0 -1.031 20.042 -0.824 +MM5 H132 H132 H H 0 -2.330 19.158 -1.029 +MM5 H11 H11 H H 0 0.113 19.641 1.746 +MM5 H12 H12 H H 0 0.720 18.950 0.469 +MM5 H121 H121 H H 0 -3.507 20.734 -0.160 +MM5 H122 H122 H H 0 -2.195 21.577 0.133 +MM5 H101 H101 H H 0 -4.454 21.621 2.155 +MM5 H102 H102 H H 0 -3.106 22.410 2.344 +MM5 H91 H91 H H 0 -4.046 21.996 4.431 +MM5 H92 H92 H H 0 -2.659 21.256 4.326 +MM5 H81 H81 H H 0 -5.177 19.969 4.054 +MM5 H82 H82 H H 0 -4.249 19.860 5.327 +MM5 H61 H61 H H 0 -4.557 17.075 3.471 +MM5 H62 H62 H H 0 -4.275 17.395 4.999 +MM5 H51 H51 H H 0 -2.944 15.606 4.119 +MM5 H52 H52 H H 0 -2.123 16.728 4.861 +MM5 H31 H31 H H 0 0.009 16.549 3.706 +MM5 H32 H32 H H 0 -0.532 18.022 3.768 +MM5 H21 H21 H H 0 1.395 17.859 2.442 +MM5 H22 H22 H H 0 0.669 16.877 1.457 +MM5 H4 H4 H H 0 -3.253 11.280 1.897 +MM5 H7 H7 H H 0 -3.564 13.518 1.395 +MM5 H14 H14 H H 0 0.013 14.370 3.026 +MM5 H15 H15 H H 0 0.319 12.147 3.529 +MM5 H171 H171 H H 0 -1.791 9.811 3.895 +MM5 H172 H172 H H 0 -0.277 9.877 3.405 +MM5 H181 H181 H H 0 -2.607 7.311 1.715 +MM5 H182 H182 H H 0 -3.220 8.263 2.793 +MM5 H191 H191 H H 0 -2.613 6.768 4.214 +MM5 H192 H192 H H 0 -1.194 7.451 4.162 +MM5 H201 H201 H H 0 -1.242 3.943 4.187 +MM5 H202 H202 H H 0 -0.783 5.158 5.066 +MM5 H211 H211 H H 0 0.776 3.736 3.197 +MM5 H212 H212 H H 0 1.113 3.992 4.712 +MM5 H221 H221 H H 0 2.542 5.273 3.412 +MM5 H222 H222 H H 0 1.621 6.240 4.238 +MM5 H231 H231 H H 0 2.211 4.952 1.063 +MM5 H232 H232 H H 0 2.079 6.407 0.441 +MM5 H241 H241 H H 0 0.121 4.385 0.459 +MM5 H242 H242 H H 0 0.677 5.165 -0.807 +MM5 H251 H251 H H 0 -1.957 6.983 -1.144 +MM5 H252 H252 H H 0 -0.470 6.998 -1.633 +MM5 H261 H261 H H 0 -1.808 9.056 -0.645 +MM5 H262 H262 H H 0 -0.325 9.067 -1.125 +MM5 H271 H271 H H 0 0.309 8.523 1.179 +MM5 H272 H272 H H 0 -0.157 9.968 0.855 +MM5 H281 H281 H H 0 -1.445 15.878 1.045 +MM5 H282 H282 H H 0 -2.957 15.772 1.489 loop_ _chem_comp_tree.comp_id @@ -109,205 +114,295 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MM5 H32 n/a C3 START -MM5 C3 H32 N4 . -MM5 H31 C3 . . -MM5 C2 C3 C1 . -MM5 H21 C2 . . -MM5 H22 C2 . . -MM5 C1 C2 H11 . -MM5 H12 C1 . . -MM5 H11 C1 . . -MM5 N4 C3 C28 . -MM5 NI1 N4 N14 . -MM5 N14 NI1 . . -MM5 C5 N4 C6 . -MM5 H51 C5 . . -MM5 H52 C5 . . -MM5 C6 C5 N7 . -MM5 H61 C6 . . -MM5 H62 C6 . . -MM5 N7 C6 C8 . -MM5 C8 N7 C9 . -MM5 H81 C8 . . -MM5 H82 C8 . . -MM5 C9 C8 C10 . -MM5 H91 C9 . . -MM5 H92 C9 . . -MM5 C10 C9 N11 . -MM5 H101 C10 . . -MM5 H102 C10 . . -MM5 N11 C10 C12 . -MM5 C12 N11 C13 . -MM5 H121 C12 . . -MM5 H122 C12 . . -MM5 C13 C12 H131 . -MM5 H132 C13 . . -MM5 H131 C13 . . -MM5 C28 N4 C11 . -MM5 H281 C28 . . -MM5 H282 C28 . . -MM5 C11 C28 C14 . -MM5 C7 C11 H7 . -MM5 H7 C7 . . -MM5 C14 C11 C15 . -MM5 H14 C14 . . -MM5 C15 C14 C16 . -MM5 H15 C15 . . -MM5 C16 C15 C17 . -MM5 C4 C16 H4 . -MM5 H4 C4 . . -MM5 C17 C16 N1 . -MM5 H171 C17 . . -MM5 H172 C17 . . -MM5 N1 C17 NI2 . -MM5 NI2 N1 N3 . -MM5 N2 NI2 C19 . -MM5 C19 N2 C18 . -MM5 H191 C19 . . -MM5 H192 C19 . . -MM5 C18 C19 H181 . -MM5 H182 C18 . . -MM5 H181 C18 . . -MM5 N5 NI2 C24 . -MM5 C25 N5 C26 . -MM5 H251 C25 . . -MM5 H252 C25 . . -MM5 C26 C25 C27 . -MM5 H261 C26 . . -MM5 H262 C26 . . -MM5 C27 C26 H271 . -MM5 H272 C27 . . -MM5 H271 C27 . . -MM5 C24 N5 C23 . -MM5 H241 C24 . . -MM5 H242 C24 . . -MM5 C23 C24 H231 . -MM5 H232 C23 . . -MM5 H231 C23 . . -MM5 N3 NI2 C22 . -MM5 C22 N3 C21 . -MM5 H221 C22 . . -MM5 H222 C22 . . -MM5 C21 C22 C20 . -MM5 H211 C21 . . -MM5 H212 C21 . . -MM5 C20 C21 H201 . -MM5 H202 C20 . . -MM5 H201 C20 . END -MM5 C13 N14 . ADD -MM5 N14 C1 . ADD -MM5 NI1 N11 . ADD -MM5 NI1 N7 . ADD -MM5 C4 C7 . ADD -MM5 N1 C18 . ADD -MM5 N1 C27 . ADD -MM5 N2 C20 . ADD -MM5 N3 C23 . ADD +MM5 H32 n/a C3 START +MM5 C3 H32 N4 . +MM5 H31 C3 . . +MM5 C2 C3 C1 . +MM5 H21 C2 . . +MM5 H22 C2 . . +MM5 C1 C2 H11 . +MM5 H12 C1 . . +MM5 H11 C1 . . +MM5 N4 C3 C28 . +MM5 NI1 N4 N14 . +MM5 N14 NI1 . . +MM5 C5 N4 C6 . +MM5 H51 C5 . . +MM5 H52 C5 . . +MM5 C6 C5 N7 . +MM5 H61 C6 . . +MM5 H62 C6 . . +MM5 N7 C6 C8 . +MM5 C8 N7 C9 . +MM5 H81 C8 . . +MM5 H82 C8 . . +MM5 C9 C8 C10 . +MM5 H91 C9 . . +MM5 H92 C9 . . +MM5 C10 C9 N11 . +MM5 H101 C10 . . +MM5 H102 C10 . . +MM5 N11 C10 C12 . +MM5 C12 N11 C13 . +MM5 H121 C12 . . +MM5 H122 C12 . . +MM5 C13 C12 H131 . +MM5 H132 C13 . . +MM5 H131 C13 . . +MM5 C28 N4 C11 . +MM5 H281 C28 . . +MM5 H282 C28 . . +MM5 C11 C28 C14 . +MM5 C7 C11 H7 . +MM5 H7 C7 . . +MM5 C14 C11 C15 . +MM5 H14 C14 . . +MM5 C15 C14 C16 . +MM5 H15 C15 . . +MM5 C16 C15 C17 . +MM5 C4 C16 H4 . +MM5 H4 C4 . . +MM5 C17 C16 N1 . +MM5 H171 C17 . . +MM5 H172 C17 . . +MM5 N1 C17 NI2 . +MM5 NI2 N1 N3 . +MM5 N2 NI2 C19 . +MM5 C19 N2 C18 . +MM5 H191 C19 . . +MM5 H192 C19 . . +MM5 C18 C19 H181 . +MM5 H182 C18 . . +MM5 H181 C18 . . +MM5 N5 NI2 C24 . +MM5 C25 N5 C26 . +MM5 H251 C25 . . +MM5 H252 C25 . . +MM5 C26 C25 C27 . +MM5 H261 C26 . . +MM5 H262 C26 . . +MM5 C27 C26 H271 . +MM5 H272 C27 . . +MM5 H271 C27 . . +MM5 C24 N5 C23 . +MM5 H241 C24 . . +MM5 H242 C24 . . +MM5 C23 C24 H231 . +MM5 H232 C23 . . +MM5 H231 C23 . . +MM5 N3 NI2 C22 . +MM5 C22 N3 C21 . +MM5 H221 C22 . . +MM5 H222 C22 . . +MM5 C21 C22 C20 . +MM5 H211 C21 . . +MM5 H212 C21 . . +MM5 C20 C21 H201 . +MM5 H202 C20 . . +MM5 H201 C20 . END +MM5 C13 N14 . ADD +MM5 N14 C1 . ADD +MM5 NI1 N11 . ADD +MM5 NI1 N7 . ADD +MM5 C4 C7 . ADD +MM5 N1 C18 . ADD +MM5 N1 C27 . ADD +MM5 N2 C20 . ADD +MM5 N3 C23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MM5 C13 C(CHHN)(NC)(H)2 +MM5 N14 N(CCHH)2 +MM5 C1 C(CCHH)(NC)(H)2 +MM5 C12 C(CHHN)(NC)(H)2 +MM5 N11 N(CCHH)2 +MM5 C10 C(CCHH)(NC)(H)2 +MM5 C9 C(CHHN)2(H)2 +MM5 C8 C(CCHH)(NC)(H)2 +MM5 N7 N(CCHH)2 +MM5 C6 C(CHHN)(NC)(H)2 +MM5 C5 C(CHHN)(NCC)(H)2 +MM5 N4 N(CC[6a]HH)(CCHH)2 +MM5 C3 C(CCHH)(NCC)(H)2 +MM5 C2 C(CHHN)2(H)2 +MM5 C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM5 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM5 C11 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +MM5 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM5 C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +MM5 C16 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +MM5 C17 C(C[6a]C[6a]2)(NCC)(H)2 +MM5 N1 N(CC[6a]HH)(CCHH)2 +MM5 C18 C(CHHN)(NCC)(H)2 +MM5 C19 C(CHHN)(NC)(H)2 +MM5 N2 N(CCHH)2 +MM5 C20 C(CCHH)(NC)(H)2 +MM5 C21 C(CHHN)2(H)2 +MM5 C22 C(CCHH)(NC)(H)2 +MM5 N3 N(CCHH)2 +MM5 C23 C(CHHN)(NC)(H)2 +MM5 C24 C(CHHN)(NC)(H)2 +MM5 N5 N(CCHH)2 +MM5 C25 C(CCHH)(NC)(H)2 +MM5 C26 C(CHHN)2(H)2 +MM5 C27 C(CCHH)(NCC)(H)2 +MM5 C28 C(C[6a]C[6a]2)(NCC)(H)2 +MM5 H131 H(CCHN) +MM5 H132 H(CCHN) +MM5 H11 H(CCHN) +MM5 H12 H(CCHN) +MM5 H121 H(CCHN) +MM5 H122 H(CCHN) +MM5 H101 H(CCHN) +MM5 H102 H(CCHN) +MM5 H91 H(CCCH) +MM5 H92 H(CCCH) +MM5 H81 H(CCHN) +MM5 H82 H(CCHN) +MM5 H61 H(CCHN) +MM5 H62 H(CCHN) +MM5 H51 H(CCHN) +MM5 H52 H(CCHN) +MM5 H31 H(CCHN) +MM5 H32 H(CCHN) +MM5 H21 H(CCCH) +MM5 H22 H(CCCH) +MM5 H4 H(C[6a]C[6a]2) +MM5 H7 H(C[6a]C[6a]2) +MM5 H14 H(C[6a]C[6a]2) +MM5 H15 H(C[6a]C[6a]2) +MM5 H171 H(CC[6a]HN) +MM5 H172 H(CC[6a]HN) +MM5 H181 H(CCHN) +MM5 H182 H(CCHN) +MM5 H191 H(CCHN) +MM5 H192 H(CCHN) +MM5 H201 H(CCHN) +MM5 H202 H(CCHN) +MM5 H211 H(CCCH) +MM5 H212 H(CCCH) +MM5 H221 H(CCHN) +MM5 H222 H(CCHN) +MM5 H231 H(CCHN) +MM5 H232 H(CCHN) +MM5 H241 H(CCHN) +MM5 H242 H(CCHN) +MM5 H251 H(CCHN) +MM5 H252 H(CCHN) +MM5 H261 H(CCCH) +MM5 H262 H(CCCH) +MM5 H271 H(CCHN) +MM5 H272 H(CCHN) +MM5 H281 H(CC[6a]HN) +MM5 H282 H(CC[6a]HN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM5 C13 C12 single 1.524 0.020 1.524 0.020 -MM5 H131 C13 single 1.089 0.010 0.989 0.005 -MM5 H132 C13 single 1.089 0.010 0.989 0.005 -MM5 C13 N14 single 1.455 0.020 1.455 0.020 -MM5 N14 C1 single 1.455 0.020 1.455 0.020 -MM5 N14 NI1 single 2.020 0.020 2.020 0.020 -MM5 H11 C1 single 1.089 0.010 0.989 0.005 -MM5 H12 C1 single 1.089 0.010 0.989 0.005 -MM5 C1 C2 single 1.524 0.020 1.524 0.020 -MM5 NI1 N4 single 2.110 0.020 2.110 0.020 -MM5 NI1 N7 single 2.020 0.020 2.020 0.020 -MM5 NI1 N11 single 2.020 0.020 2.020 0.020 -MM5 C12 N11 single 1.455 0.020 1.455 0.020 -MM5 H121 C12 single 1.089 0.010 0.989 0.005 -MM5 H122 C12 single 1.089 0.010 0.989 0.005 -MM5 N11 C10 single 1.455 0.020 1.455 0.020 -MM5 C10 C9 single 1.524 0.020 1.524 0.020 -MM5 H101 C10 single 1.089 0.010 0.989 0.005 -MM5 H102 C10 single 1.089 0.010 0.989 0.005 -MM5 C9 C8 single 1.524 0.020 1.524 0.020 -MM5 H91 C9 single 1.089 0.010 0.989 0.005 -MM5 H92 C9 single 1.089 0.010 0.989 0.005 -MM5 C8 N7 single 1.455 0.020 1.455 0.020 -MM5 H81 C8 single 1.089 0.010 0.989 0.005 -MM5 H82 C8 single 1.089 0.010 0.989 0.005 -MM5 N7 C6 single 1.455 0.020 1.455 0.020 -MM5 C6 C5 single 1.524 0.020 1.524 0.020 -MM5 H61 C6 single 1.089 0.010 0.989 0.005 -MM5 H62 C6 single 1.089 0.010 0.989 0.005 -MM5 C5 N4 single 1.469 0.020 1.469 0.020 -MM5 H51 C5 single 1.089 0.010 0.989 0.005 -MM5 H52 C5 single 1.089 0.010 0.989 0.005 -MM5 C28 N4 single 1.469 0.020 1.469 0.020 -MM5 N4 C3 single 1.469 0.020 1.469 0.020 -MM5 C2 C3 single 1.524 0.020 1.524 0.020 -MM5 H31 C3 single 1.089 0.010 0.989 0.005 -MM5 C3 H32 single 1.089 0.010 0.989 0.005 -MM5 H21 C2 single 1.089 0.010 0.989 0.005 -MM5 H22 C2 single 1.089 0.010 0.989 0.005 -MM5 H4 C4 single 1.082 0.013 0.975 0.010 -MM5 C4 C7 double 1.390 0.020 1.390 0.020 -MM5 C4 C16 single 1.390 0.020 1.390 0.020 -MM5 H7 C7 single 1.082 0.013 0.975 0.010 -MM5 C7 C11 single 1.390 0.020 1.390 0.020 -MM5 C14 C11 double 1.390 0.020 1.390 0.020 -MM5 C11 C28 single 1.511 0.020 1.511 0.020 -MM5 H14 C14 single 1.082 0.013 0.975 0.010 -MM5 C15 C14 single 1.390 0.020 1.390 0.020 -MM5 H15 C15 single 1.082 0.013 0.975 0.010 -MM5 C16 C15 double 1.390 0.020 1.390 0.020 -MM5 C17 C16 single 1.511 0.020 1.511 0.020 -MM5 H171 C17 single 1.089 0.010 0.989 0.005 -MM5 H172 C17 single 1.089 0.010 0.989 0.005 -MM5 N1 C17 single 1.469 0.020 1.469 0.020 -MM5 N1 C18 single 1.469 0.020 1.469 0.020 -MM5 N1 C27 single 1.469 0.020 1.469 0.020 -MM5 NI2 N1 single 2.110 0.020 2.110 0.020 -MM5 H181 C18 single 1.089 0.010 0.989 0.005 -MM5 H182 C18 single 1.089 0.010 0.989 0.005 -MM5 C18 C19 single 1.524 0.020 1.524 0.020 -MM5 H191 C19 single 1.089 0.010 0.989 0.005 -MM5 H192 C19 single 1.089 0.010 0.989 0.005 -MM5 C19 N2 single 1.455 0.020 1.455 0.020 -MM5 N2 C20 single 1.455 0.020 1.455 0.020 -MM5 N2 NI2 single 2.020 0.020 2.020 0.020 -MM5 H201 C20 single 1.089 0.010 0.989 0.005 -MM5 H202 C20 single 1.089 0.010 0.989 0.005 -MM5 C20 C21 single 1.524 0.020 1.524 0.020 -MM5 H211 C21 single 1.089 0.010 0.989 0.005 -MM5 H212 C21 single 1.089 0.010 0.989 0.005 -MM5 C21 C22 single 1.524 0.020 1.524 0.020 -MM5 H221 C22 single 1.089 0.010 0.989 0.005 -MM5 H222 C22 single 1.089 0.010 0.989 0.005 -MM5 C22 N3 single 1.455 0.020 1.455 0.020 -MM5 N3 C23 single 1.455 0.020 1.455 0.020 -MM5 N3 NI2 single 2.020 0.020 2.020 0.020 -MM5 H231 C23 single 1.089 0.010 0.989 0.005 -MM5 H232 C23 single 1.089 0.010 0.989 0.005 -MM5 C23 C24 single 1.524 0.020 1.524 0.020 -MM5 H241 C24 single 1.089 0.010 0.989 0.005 -MM5 H242 C24 single 1.089 0.010 0.989 0.005 -MM5 C24 N5 single 1.455 0.020 1.455 0.020 -MM5 C25 N5 single 1.455 0.020 1.455 0.020 -MM5 N5 NI2 single 2.020 0.020 2.020 0.020 -MM5 H251 C25 single 1.089 0.010 0.989 0.005 -MM5 H252 C25 single 1.089 0.010 0.989 0.005 -MM5 C26 C25 single 1.524 0.020 1.524 0.020 -MM5 H261 C26 single 1.089 0.010 0.989 0.005 -MM5 H262 C26 single 1.089 0.010 0.989 0.005 -MM5 C27 C26 single 1.524 0.020 1.524 0.020 -MM5 H271 C27 single 1.089 0.010 0.989 0.005 -MM5 H272 C27 single 1.089 0.010 0.989 0.005 -MM5 H281 C28 single 1.089 0.010 0.989 0.005 -MM5 H282 C28 single 1.089 0.010 0.989 0.005 +MM5 N14 NI1 SING n 1.91 0.05 1.91 0.05 +MM5 NI1 N4 SING n 1.91 0.05 1.91 0.05 +MM5 NI1 N7 SING n 1.91 0.05 1.91 0.05 +MM5 NI1 N11 SING n 1.91 0.05 1.91 0.05 +MM5 N1 NI2 SING n 2.0 0.01 2.0 0.01 +MM5 N2 NI2 SING n 2.0 0.01 2.0 0.01 +MM5 N3 NI2 SING n 2.0 0.01 2.0 0.01 +MM5 N5 NI2 SING n 2.0 0.01 2.0 0.01 +MM5 C13 C12 SINGLE n 1.494 0.0200 1.494 0.0200 +MM5 C13 N14 SINGLE n 1.467 0.0200 1.467 0.0200 +MM5 N14 C1 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 C1 C2 SINGLE n 1.514 0.0138 1.514 0.0138 +MM5 C12 N11 SINGLE n 1.467 0.0200 1.467 0.0200 +MM5 N11 C10 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 C10 C9 SINGLE n 1.513 0.0117 1.513 0.0117 +MM5 C9 C8 SINGLE n 1.513 0.0117 1.513 0.0117 +MM5 C8 N7 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 N7 C6 SINGLE n 1.464 0.0200 1.464 0.0200 +MM5 C6 C5 SINGLE n 1.516 0.0145 1.516 0.0145 +MM5 C5 N4 SINGLE n 1.470 0.0100 1.470 0.0100 +MM5 N4 C28 SINGLE n 1.473 0.0100 1.473 0.0100 +MM5 N4 C3 SINGLE n 1.469 0.0141 1.469 0.0141 +MM5 C3 C2 SINGLE n 1.514 0.0200 1.514 0.0200 +MM5 C4 C7 DOUBLE y 1.384 0.0132 1.384 0.0132 +MM5 C4 C16 SINGLE y 1.388 0.0100 1.388 0.0100 +MM5 C7 C11 SINGLE y 1.388 0.0100 1.388 0.0100 +MM5 C11 C14 DOUBLE y 1.388 0.0100 1.388 0.0100 +MM5 C11 C28 SINGLE n 1.513 0.0116 1.513 0.0116 +MM5 C14 C15 SINGLE y 1.384 0.0132 1.384 0.0132 +MM5 C15 C16 DOUBLE y 1.388 0.0100 1.388 0.0100 +MM5 C16 C17 SINGLE n 1.513 0.0116 1.513 0.0116 +MM5 C17 N1 SINGLE n 1.473 0.0100 1.473 0.0100 +MM5 N1 C18 SINGLE n 1.470 0.0100 1.470 0.0100 +MM5 N1 C27 SINGLE n 1.469 0.0141 1.469 0.0141 +MM5 C18 C19 SINGLE n 1.516 0.0145 1.516 0.0145 +MM5 C19 N2 SINGLE n 1.464 0.0200 1.464 0.0200 +MM5 N2 C20 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 C20 C21 SINGLE n 1.513 0.0117 1.513 0.0117 +MM5 C21 C22 SINGLE n 1.513 0.0117 1.513 0.0117 +MM5 C22 N3 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 N3 C23 SINGLE n 1.467 0.0200 1.467 0.0200 +MM5 C23 C24 SINGLE n 1.494 0.0200 1.494 0.0200 +MM5 C24 N5 SINGLE n 1.467 0.0200 1.467 0.0200 +MM5 N5 C25 SINGLE n 1.488 0.0200 1.488 0.0200 +MM5 C25 C26 SINGLE n 1.514 0.0138 1.514 0.0138 +MM5 C26 C27 SINGLE n 1.514 0.0200 1.514 0.0200 +MM5 C13 H131 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C13 H132 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C1 H11 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C1 H12 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C12 H121 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C12 H122 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C10 H101 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C10 H102 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C9 H91 SINGLE n 1.092 0.0100 0.979 0.0176 +MM5 C9 H92 SINGLE n 1.092 0.0100 0.979 0.0176 +MM5 C8 H81 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C8 H82 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C6 H61 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C6 H62 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C5 H51 SINGLE n 1.092 0.0100 0.981 0.0155 +MM5 C5 H52 SINGLE n 1.092 0.0100 0.981 0.0155 +MM5 C3 H31 SINGLE n 1.092 0.0100 0.980 0.0176 +MM5 C3 H32 SINGLE n 1.092 0.0100 0.980 0.0176 +MM5 C2 H21 SINGLE n 1.092 0.0100 0.982 0.0161 +MM5 C2 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +MM5 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +MM5 C7 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +MM5 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0143 +MM5 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0143 +MM5 C17 H171 SINGLE n 1.092 0.0100 0.991 0.0200 +MM5 C17 H172 SINGLE n 1.092 0.0100 0.991 0.0200 +MM5 C18 H181 SINGLE n 1.092 0.0100 0.981 0.0155 +MM5 C18 H182 SINGLE n 1.092 0.0100 0.981 0.0155 +MM5 C19 H191 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C19 H192 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C20 H201 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C20 H202 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C21 H211 SINGLE n 1.092 0.0100 0.979 0.0176 +MM5 C21 H212 SINGLE n 1.092 0.0100 0.979 0.0176 +MM5 C22 H221 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C22 H222 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C23 H231 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C23 H232 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C24 H241 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C24 H242 SINGLE n 1.092 0.0100 0.980 0.0171 +MM5 C25 H251 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C25 H252 SINGLE n 1.092 0.0100 0.978 0.0136 +MM5 C26 H261 SINGLE n 1.092 0.0100 0.982 0.0161 +MM5 C26 H262 SINGLE n 1.092 0.0100 0.982 0.0161 +MM5 C27 H271 SINGLE n 1.092 0.0100 0.980 0.0176 +MM5 C27 H272 SINGLE n 1.092 0.0100 0.980 0.0176 +MM5 C28 H281 SINGLE n 1.092 0.0100 0.991 0.0200 +MM5 C28 H282 SINGLE n 1.092 0.0100 0.991 0.0200 loop_ _chem_comp_angle.comp_id @@ -316,198 +411,174 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MM5 H32 C3 H31 107.900 3.000 -MM5 H32 C3 C2 109.470 3.000 -MM5 H32 C3 N4 109.470 3.000 -MM5 H31 C3 C2 109.470 3.000 -MM5 H31 C3 N4 109.470 3.000 -MM5 C2 C3 N4 109.470 3.000 -MM5 C3 C2 H21 109.470 3.000 -MM5 C3 C2 H22 109.470 3.000 -MM5 C3 C2 C1 111.000 3.000 -MM5 H21 C2 H22 107.900 3.000 -MM5 H21 C2 C1 109.470 3.000 -MM5 H22 C2 C1 109.470 3.000 -MM5 C2 C1 H12 109.470 3.000 -MM5 C2 C1 H11 109.470 3.000 -MM5 C2 C1 N14 105.000 3.000 -MM5 H12 C1 H11 107.900 3.000 -MM5 H12 C1 N14 109.470 3.000 -MM5 H11 C1 N14 109.470 3.000 -MM5 C3 N4 NI1 109.500 3.000 -MM5 C3 N4 C5 109.470 3.000 -MM5 C3 N4 C28 109.470 3.000 -MM5 NI1 N4 C5 109.500 3.000 -MM5 NI1 N4 C28 109.500 3.000 -MM5 C5 N4 C28 109.470 3.000 -MM5 N4 NI1 N14 90.000 3.000 -MM5 N4 NI1 N11 90.000 3.000 -MM5 N4 NI1 N7 90.000 3.000 -MM5 N11 NI1 N7 90.000 3.000 -MM5 N14 NI1 N11 90.000 3.000 -MM5 N14 NI1 N7 90.000 3.000 -MM5 NI1 N14 C13 120.000 3.000 -MM5 NI1 N14 C1 120.000 3.000 -MM5 C13 N14 C1 120.000 3.000 -MM5 N4 C5 H51 109.470 3.000 -MM5 N4 C5 H52 109.470 3.000 -MM5 N4 C5 C6 109.470 3.000 -MM5 H51 C5 H52 107.900 3.000 -MM5 H51 C5 C6 109.470 3.000 -MM5 H52 C5 C6 109.470 3.000 -MM5 C5 C6 H61 109.470 3.000 -MM5 C5 C6 H62 109.470 3.000 -MM5 C5 C6 N7 105.000 3.000 -MM5 H61 C6 H62 107.900 3.000 -MM5 H61 C6 N7 109.470 3.000 -MM5 H62 C6 N7 109.470 3.000 -MM5 C6 N7 C8 120.000 3.000 -MM5 C6 N7 NI1 120.000 3.000 -MM5 C8 N7 NI1 120.000 3.000 -MM5 N7 C8 H81 109.470 3.000 -MM5 N7 C8 H82 109.470 3.000 -MM5 N7 C8 C9 105.000 3.000 -MM5 H81 C8 H82 107.900 3.000 -MM5 H81 C8 C9 109.470 3.000 -MM5 H82 C8 C9 109.470 3.000 -MM5 C8 C9 H91 109.470 3.000 -MM5 C8 C9 H92 109.470 3.000 -MM5 C8 C9 C10 111.000 3.000 -MM5 H91 C9 H92 107.900 3.000 -MM5 H91 C9 C10 109.470 3.000 -MM5 H92 C9 C10 109.470 3.000 -MM5 C9 C10 H101 109.470 3.000 -MM5 C9 C10 H102 109.470 3.000 -MM5 C9 C10 N11 105.000 3.000 -MM5 H101 C10 H102 107.900 3.000 -MM5 H101 C10 N11 109.470 3.000 -MM5 H102 C10 N11 109.470 3.000 -MM5 C10 N11 C12 120.000 3.000 -MM5 C10 N11 NI1 120.000 3.000 -MM5 C12 N11 NI1 120.000 3.000 -MM5 N11 C12 H121 109.470 3.000 -MM5 N11 C12 H122 109.470 3.000 -MM5 N11 C12 C13 105.000 3.000 -MM5 H121 C12 H122 107.900 3.000 -MM5 H121 C12 C13 109.470 3.000 -MM5 H122 C12 C13 109.470 3.000 -MM5 C12 C13 H132 109.470 3.000 -MM5 C12 C13 H131 109.470 3.000 -MM5 C12 C13 N14 105.000 3.000 -MM5 H132 C13 H131 107.900 3.000 -MM5 H132 C13 N14 109.470 3.000 -MM5 H131 C13 N14 109.470 3.000 -MM5 N4 C28 H281 109.470 3.000 -MM5 N4 C28 H282 109.470 3.000 -MM5 N4 C28 C11 109.500 3.000 -MM5 H281 C28 H282 107.900 3.000 -MM5 H281 C28 C11 109.470 3.000 -MM5 H282 C28 C11 109.470 3.000 -MM5 C28 C11 C7 120.000 3.000 -MM5 C28 C11 C14 120.000 3.000 -MM5 C7 C11 C14 120.000 3.000 -MM5 C11 C7 H7 120.000 3.000 -MM5 C11 C7 C4 120.000 3.000 -MM5 H7 C7 C4 120.000 3.000 -MM5 C11 C14 H14 120.000 3.000 -MM5 C11 C14 C15 120.000 3.000 -MM5 H14 C14 C15 120.000 3.000 -MM5 C14 C15 H15 120.000 3.000 -MM5 C14 C15 C16 120.000 3.000 -MM5 H15 C15 C16 120.000 3.000 -MM5 C15 C16 C4 120.000 3.000 -MM5 C15 C16 C17 120.000 3.000 -MM5 C4 C16 C17 120.000 3.000 -MM5 C16 C4 H4 120.000 3.000 -MM5 C16 C4 C7 120.000 3.000 -MM5 H4 C4 C7 120.000 3.000 -MM5 C16 C17 H171 109.470 3.000 -MM5 C16 C17 H172 109.470 3.000 -MM5 C16 C17 N1 109.500 3.000 -MM5 H171 C17 H172 107.900 3.000 -MM5 H171 C17 N1 109.470 3.000 -MM5 H172 C17 N1 109.470 3.000 -MM5 C17 N1 NI2 109.500 3.000 -MM5 C17 N1 C18 109.470 3.000 -MM5 C17 N1 C27 109.470 3.000 -MM5 C18 N1 C27 109.470 3.000 -MM5 NI2 N1 C18 109.500 3.000 -MM5 NI2 N1 C27 109.500 3.000 -MM5 N1 NI2 N2 90.000 3.000 -MM5 N1 NI2 N5 90.000 3.000 -MM5 N1 NI2 N3 90.000 3.000 -MM5 N2 NI2 N5 90.000 3.000 -MM5 N2 NI2 N3 90.000 3.000 -MM5 N5 NI2 N3 90.000 3.000 -MM5 NI2 N2 C19 120.000 3.000 -MM5 NI2 N2 C20 120.000 3.000 -MM5 C19 N2 C20 120.000 3.000 -MM5 N2 C19 H191 109.470 3.000 -MM5 N2 C19 H192 109.470 3.000 -MM5 N2 C19 C18 105.000 3.000 -MM5 H191 C19 H192 107.900 3.000 -MM5 H191 C19 C18 109.470 3.000 -MM5 H192 C19 C18 109.470 3.000 -MM5 C19 C18 H182 109.470 3.000 -MM5 C19 C18 H181 109.470 3.000 -MM5 C19 C18 N1 109.470 3.000 -MM5 H182 C18 H181 107.900 3.000 -MM5 H182 C18 N1 109.470 3.000 -MM5 H181 C18 N1 109.470 3.000 -MM5 NI2 N5 C25 120.000 3.000 -MM5 NI2 N5 C24 120.000 3.000 -MM5 C25 N5 C24 120.000 3.000 -MM5 N5 C25 H251 109.470 3.000 -MM5 N5 C25 H252 109.470 3.000 -MM5 N5 C25 C26 105.000 3.000 -MM5 H251 C25 H252 107.900 3.000 -MM5 H251 C25 C26 109.470 3.000 -MM5 H252 C25 C26 109.470 3.000 -MM5 C25 C26 H261 109.470 3.000 -MM5 C25 C26 H262 109.470 3.000 -MM5 C25 C26 C27 111.000 3.000 -MM5 H261 C26 H262 107.900 3.000 -MM5 H261 C26 C27 109.470 3.000 -MM5 H262 C26 C27 109.470 3.000 -MM5 C26 C27 H272 109.470 3.000 -MM5 C26 C27 H271 109.470 3.000 -MM5 C26 C27 N1 109.470 3.000 -MM5 H272 C27 H271 107.900 3.000 -MM5 H272 C27 N1 109.470 3.000 -MM5 H271 C27 N1 109.470 3.000 -MM5 N5 C24 H241 109.470 3.000 -MM5 N5 C24 H242 109.470 3.000 -MM5 N5 C24 C23 105.000 3.000 -MM5 H241 C24 H242 107.900 3.000 -MM5 H241 C24 C23 109.470 3.000 -MM5 H242 C24 C23 109.470 3.000 -MM5 C24 C23 H232 109.470 3.000 -MM5 C24 C23 H231 109.470 3.000 -MM5 C24 C23 N3 105.000 3.000 -MM5 H232 C23 H231 107.900 3.000 -MM5 H232 C23 N3 109.470 3.000 -MM5 H231 C23 N3 109.470 3.000 -MM5 NI2 N3 C22 120.000 3.000 -MM5 NI2 N3 C23 120.000 3.000 -MM5 C22 N3 C23 120.000 3.000 -MM5 N3 C22 H221 109.470 3.000 -MM5 N3 C22 H222 109.470 3.000 -MM5 N3 C22 C21 105.000 3.000 -MM5 H221 C22 H222 107.900 3.000 -MM5 H221 C22 C21 109.470 3.000 -MM5 H222 C22 C21 109.470 3.000 -MM5 C22 C21 H211 109.470 3.000 -MM5 C22 C21 H212 109.470 3.000 -MM5 C22 C21 C20 111.000 3.000 -MM5 H211 C21 H212 107.900 3.000 -MM5 H211 C21 C20 109.470 3.000 -MM5 H212 C21 C20 109.470 3.000 -MM5 C21 C20 H202 109.470 3.000 -MM5 C21 C20 H201 109.470 3.000 -MM5 C21 C20 N2 105.000 3.000 -MM5 H202 C20 H201 107.900 3.000 -MM5 H202 C20 N2 109.470 3.000 -MM5 H201 C20 N2 109.470 3.000 +MM5 C12 C13 N14 110.867 1.50 +MM5 C12 C13 H131 109.660 1.50 +MM5 C12 C13 H132 109.660 1.50 +MM5 N14 C13 H131 109.354 1.50 +MM5 N14 C13 H132 109.354 1.50 +MM5 H131 C13 H132 108.181 1.50 +MM5 C13 N14 C1 114.632 3.00 +MM5 N14 C1 C2 112.069 1.50 +MM5 N14 C1 H11 109.670 1.57 +MM5 N14 C1 H12 109.670 1.57 +MM5 C2 C1 H11 109.373 1.50 +MM5 C2 C1 H12 109.373 1.50 +MM5 H11 C1 H12 108.186 3.00 +MM5 C13 C12 N11 110.867 1.50 +MM5 C13 C12 H121 109.660 1.50 +MM5 C13 C12 H122 109.660 1.50 +MM5 N11 C12 H121 109.354 1.50 +MM5 N11 C12 H122 109.354 1.50 +MM5 H121 C12 H122 108.181 1.50 +MM5 C12 N11 C10 114.632 3.00 +MM5 N11 C10 C9 112.069 1.50 +MM5 N11 C10 H101 109.670 1.57 +MM5 N11 C10 H102 109.670 1.57 +MM5 C9 C10 H101 109.373 1.50 +MM5 C9 C10 H102 109.373 1.50 +MM5 H101 C10 H102 108.186 3.00 +MM5 C10 C9 C8 113.113 1.50 +MM5 C10 C9 H91 108.999 1.50 +MM5 C10 C9 H92 108.999 1.50 +MM5 C8 C9 H91 108.999 1.50 +MM5 C8 C9 H92 108.999 1.50 +MM5 H91 C9 H92 107.601 2.35 +MM5 C9 C8 N7 112.069 1.50 +MM5 C9 C8 H81 109.373 1.50 +MM5 C9 C8 H82 109.373 1.50 +MM5 N7 C8 H81 109.670 1.57 +MM5 N7 C8 H82 109.670 1.57 +MM5 H81 C8 H82 108.186 3.00 +MM5 C8 N7 C6 114.632 3.00 +MM5 N7 C6 C5 110.796 1.50 +MM5 N7 C6 H61 109.354 1.50 +MM5 N7 C6 H62 109.354 1.50 +MM5 C5 C6 H61 109.384 1.50 +MM5 C5 C6 H62 109.384 1.50 +MM5 H61 C6 H62 108.181 1.50 +MM5 C6 C5 N4 113.058 1.50 +MM5 C6 C5 H51 108.998 1.50 +MM5 C6 C5 H52 108.998 1.50 +MM5 N4 C5 H51 109.020 1.50 +MM5 N4 C5 H52 109.020 1.50 +MM5 H51 C5 H52 107.919 1.50 +MM5 C5 N4 C28 110.852 1.89 +MM5 C5 N4 C3 111.852 3.00 +MM5 C28 N4 C3 111.016 2.97 +MM5 N4 C3 C2 114.041 2.24 +MM5 N4 C3 H31 108.784 1.50 +MM5 N4 C3 H32 108.784 1.50 +MM5 C2 C3 H31 108.861 1.50 +MM5 C2 C3 H32 108.861 1.50 +MM5 H31 C3 H32 107.637 1.50 +MM5 C1 C2 C3 113.664 3.00 +MM5 C1 C2 H21 108.999 1.50 +MM5 C1 C2 H22 108.999 1.50 +MM5 C3 C2 H21 108.948 1.50 +MM5 C3 C2 H22 108.948 1.50 +MM5 H21 C2 H22 107.601 2.35 +MM5 C7 C4 C16 120.784 1.50 +MM5 C7 C4 H4 119.622 1.50 +MM5 C16 C4 H4 119.595 1.50 +MM5 C4 C7 C11 120.784 1.50 +MM5 C4 C7 H7 119.622 1.50 +MM5 C11 C7 H7 119.595 1.50 +MM5 C7 C11 C14 118.429 1.50 +MM5 C7 C11 C28 120.787 1.50 +MM5 C14 C11 C28 120.787 1.50 +MM5 C11 C14 C15 120.784 1.50 +MM5 C11 C14 H14 119.595 1.50 +MM5 C15 C14 H14 119.622 1.50 +MM5 C14 C15 C16 120.784 1.50 +MM5 C14 C15 H15 119.622 1.50 +MM5 C16 C15 H15 119.595 1.50 +MM5 C4 C16 C15 118.429 1.50 +MM5 C4 C16 C17 120.787 1.50 +MM5 C15 C16 C17 120.787 1.50 +MM5 C16 C17 N1 113.238 2.75 +MM5 C16 C17 H171 108.995 1.50 +MM5 C16 C17 H172 108.995 1.50 +MM5 N1 C17 H171 108.917 1.50 +MM5 N1 C17 H172 108.917 1.50 +MM5 H171 C17 H172 107.886 1.50 +MM5 C17 N1 C18 110.852 1.89 +MM5 C17 N1 C27 111.016 2.97 +MM5 C18 N1 C27 111.852 3.00 +MM5 N1 C18 C19 113.058 1.50 +MM5 N1 C18 H181 109.020 1.50 +MM5 N1 C18 H182 109.020 1.50 +MM5 C19 C18 H181 108.998 1.50 +MM5 C19 C18 H182 108.998 1.50 +MM5 H181 C18 H182 107.919 1.50 +MM5 C18 C19 N2 110.796 1.50 +MM5 C18 C19 H191 109.384 1.50 +MM5 C18 C19 H192 109.384 1.50 +MM5 N2 C19 H191 109.354 1.50 +MM5 N2 C19 H192 109.354 1.50 +MM5 H191 C19 H192 108.181 1.50 +MM5 C19 N2 C20 114.632 3.00 +MM5 N2 C20 C21 112.069 1.50 +MM5 N2 C20 H201 109.670 1.57 +MM5 N2 C20 H202 109.670 1.57 +MM5 C21 C20 H201 109.373 1.50 +MM5 C21 C20 H202 109.373 1.50 +MM5 H201 C20 H202 108.186 3.00 +MM5 C20 C21 C22 113.113 1.50 +MM5 C20 C21 H211 108.999 1.50 +MM5 C20 C21 H212 108.999 1.50 +MM5 C22 C21 H211 108.999 1.50 +MM5 C22 C21 H212 108.999 1.50 +MM5 H211 C21 H212 107.601 2.35 +MM5 C21 C22 N3 112.069 1.50 +MM5 C21 C22 H221 109.373 1.50 +MM5 C21 C22 H222 109.373 1.50 +MM5 N3 C22 H221 109.670 1.57 +MM5 N3 C22 H222 109.670 1.57 +MM5 H221 C22 H222 108.186 3.00 +MM5 C22 N3 C23 114.632 3.00 +MM5 N3 C23 C24 110.867 1.50 +MM5 N3 C23 H231 109.354 1.50 +MM5 N3 C23 H232 109.354 1.50 +MM5 C24 C23 H231 109.660 1.50 +MM5 C24 C23 H232 109.660 1.50 +MM5 H231 C23 H232 108.181 1.50 +MM5 C23 C24 N5 110.867 1.50 +MM5 C23 C24 H241 109.660 1.50 +MM5 C23 C24 H242 109.660 1.50 +MM5 N5 C24 H241 109.354 1.50 +MM5 N5 C24 H242 109.354 1.50 +MM5 H241 C24 H242 108.181 1.50 +MM5 C24 N5 C25 114.632 3.00 +MM5 N5 C25 C26 112.069 1.50 +MM5 N5 C25 H251 109.670 1.57 +MM5 N5 C25 H252 109.670 1.57 +MM5 C26 C25 H251 109.373 1.50 +MM5 C26 C25 H252 109.373 1.50 +MM5 H251 C25 H252 108.186 3.00 +MM5 C25 C26 C27 113.664 3.00 +MM5 C25 C26 H261 108.999 1.50 +MM5 C25 C26 H262 108.999 1.50 +MM5 C27 C26 H261 108.948 1.50 +MM5 C27 C26 H262 108.948 1.50 +MM5 H261 C26 H262 107.601 2.35 +MM5 N1 C27 C26 114.041 2.24 +MM5 N1 C27 H271 108.784 1.50 +MM5 N1 C27 H272 108.784 1.50 +MM5 C26 C27 H271 108.861 1.50 +MM5 C26 C27 H272 108.861 1.50 +MM5 H271 C27 H272 107.637 1.50 +MM5 N4 C28 C11 113.238 2.75 +MM5 N4 C28 H281 108.917 1.50 +MM5 N4 C28 H282 108.917 1.50 +MM5 C11 C28 H281 108.995 1.50 +MM5 C11 C28 H282 108.995 1.50 +MM5 H281 C28 H282 107.886 1.50 +MM5 N14 NI1 N11 90.05 4.11 +MM5 N14 NI1 N7 180.0 5.541 +MM5 N14 NI1 N4 90.05 4.11 +MM5 N11 NI1 N7 90.05 4.11 +MM5 N11 NI1 N4 180.0 5.541 +MM5 N7 NI1 N4 90.05 4.11 loop_ _chem_comp_tor.comp_id @@ -519,52 +590,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM5 var_1 H32 C3 C2 C1 0.000 20.000 3 -MM5 var_2 C3 C2 C1 N14 0.000 20.000 3 -MM5 var_3 H32 C3 N4 C28 0.000 20.000 1 -MM5 var_4 C3 N4 NI1 N14 0.000 20.000 1 -MM5 var_5 N4 NI1 N11 C10 0.000 20.000 1 -MM5 var_6 N4 NI1 N7 C6 0.000 20.000 1 -MM5 var_7 N4 NI1 N14 C13 0.000 20.000 1 -MM5 var_8 NI1 N14 C1 C2 0.000 20.000 1 -MM5 var_9 C3 N4 C5 C6 0.000 20.000 1 -MM5 var_10 N4 C5 C6 N7 0.000 20.000 3 -MM5 var_11 C5 C6 N7 C8 0.000 20.000 1 -MM5 var_12 C6 N7 C8 C9 0.000 20.000 1 -MM5 var_13 N7 C8 C9 C10 0.000 20.000 3 -MM5 var_14 C8 C9 C10 N11 0.000 20.000 3 -MM5 var_15 C9 C10 N11 C12 0.000 20.000 1 -MM5 var_16 C10 N11 C12 C13 0.000 20.000 1 -MM5 var_17 N11 C12 C13 N14 0.000 20.000 3 -MM5 var_18 C12 C13 N14 NI1 0.000 20.000 1 -MM5 var_19 C3 N4 C28 C11 0.000 20.000 1 -MM5 var_20 N4 C28 C11 C14 0.000 20.000 2 -MM5 CONST_1 C28 C11 C7 C4 0.000 0.000 0 -MM5 CONST_2 C28 C11 C14 C15 0.000 0.000 0 -MM5 CONST_3 C11 C14 C15 C16 0.000 0.000 0 -MM5 CONST_4 C14 C15 C16 C17 0.000 0.000 0 -MM5 CONST_5 C15 C16 C4 C7 0.000 0.000 0 -MM5 CONST_6 C16 C4 C7 C11 0.000 0.000 0 -MM5 var_21 C15 C16 C17 N1 0.000 20.000 2 -MM5 var_22 C16 C17 N1 NI2 0.000 20.000 1 -MM5 var_23 C17 N1 C18 C19 0.000 20.000 1 -MM5 var_24 C17 N1 C27 C26 0.000 20.000 1 -MM5 var_25 C17 N1 NI2 N3 0.000 20.000 1 -MM5 var_26 N1 NI2 N2 C19 0.000 20.000 1 -MM5 var_27 NI2 N2 C20 C21 0.000 20.000 1 -MM5 var_28 NI2 N2 C19 C18 0.000 20.000 1 -MM5 var_29 N2 C19 C18 N1 0.000 20.000 3 -MM5 var_30 N1 NI2 N5 C24 0.000 20.000 1 -MM5 var_31 NI2 N5 C25 C26 0.000 20.000 1 -MM5 var_32 N5 C25 C26 C27 0.000 20.000 3 -MM5 var_33 C25 C26 C27 N1 0.000 20.000 3 -MM5 var_34 NI2 N5 C24 C23 0.000 20.000 1 -MM5 var_35 N5 C24 C23 N3 0.000 20.000 3 -MM5 var_36 N1 NI2 N3 C22 0.000 20.000 1 -MM5 var_37 NI2 N3 C23 C24 0.000 20.000 1 -MM5 var_38 NI2 N3 C22 C21 0.000 20.000 1 -MM5 var_39 N3 C22 C21 C20 0.000 20.000 3 -MM5 var_40 C22 C21 C20 N2 0.000 20.000 3 +MM5 sp2_sp3_2 C1 N14 C13 C12 120.000 20.0 6 +MM5 sp3_sp3_1 N11 C12 C13 N14 180.000 10.0 3 +MM5 sp3_sp3_47 C6 C5 N4 C28 -60.000 10.0 3 +MM5 sp3_sp3_59 C2 C3 N4 C5 -60.000 10.0 3 +MM5 sp3_sp3_52 C11 C28 N4 C5 180.000 10.0 3 +MM5 sp3_sp3_64 C1 C2 C3 N4 180.000 10.0 3 +MM5 const_sp2_sp2_1 C16 C4 C7 C11 0.000 0.0 1 +MM5 const_sp2_sp2_4 H4 C4 C7 H7 0.000 0.0 1 +MM5 const_21 C15 C16 C4 C7 0.000 0.0 1 +MM5 const_24 C17 C16 C4 H4 0.000 0.0 1 +MM5 const_sp2_sp2_5 C14 C11 C7 C4 0.000 0.0 1 +MM5 const_sp2_sp2_8 C28 C11 C7 H7 0.000 0.0 1 +MM5 const_sp2_sp2_9 C7 C11 C14 C15 0.000 0.0 1 +MM5 const_12 C28 C11 C14 H14 0.000 0.0 1 +MM5 sp2_sp3_20 C7 C11 C28 N4 -90.000 20.0 6 +MM5 const_13 C11 C14 C15 C16 0.000 0.0 1 +MM5 const_16 H14 C14 C15 H15 0.000 0.0 1 +MM5 const_17 C14 C15 C16 C4 0.000 0.0 1 +MM5 const_20 H15 C15 C16 C17 0.000 0.0 1 +MM5 sp2_sp3_26 C4 C16 C17 N1 -90.000 20.0 6 +MM5 sp2_sp3_5 C13 N14 C1 C2 120.000 20.0 6 +MM5 sp3_sp3_73 C16 C17 N1 C18 180.000 10.0 3 +MM5 sp3_sp3_80 C19 C18 N1 C17 -60.000 10.0 3 +MM5 sp3_sp3_85 C26 C27 N1 C17 180.000 10.0 3 +MM5 sp3_sp3_91 N1 C18 C19 N2 180.000 10.0 3 +MM5 sp2_sp3_32 C20 N2 C19 C18 120.000 20.0 6 +MM5 sp2_sp3_35 C19 N2 C20 C21 120.000 20.0 6 +MM5 sp3_sp3_100 N2 C20 C21 C22 180.000 10.0 3 +MM5 sp3_sp3_109 C20 C21 C22 N3 180.000 10.0 3 +MM5 sp2_sp3_38 C23 N3 C22 C21 120.000 20.0 6 +MM5 sp2_sp3_41 C22 N3 C23 C24 120.000 20.0 6 +MM5 sp3_sp3_118 N3 C23 C24 N5 180.000 10.0 3 +MM5 sp3_sp3_10 N14 C1 C2 C3 180.000 10.0 3 +MM5 sp2_sp3_44 C25 N5 C24 C23 120.000 20.0 6 +MM5 sp2_sp3_47 C24 N5 C25 C26 120.000 20.0 6 +MM5 sp3_sp3_127 N5 C25 C26 C27 180.000 10.0 3 +MM5 sp3_sp3_136 C25 C26 C27 N1 180.000 10.0 3 +MM5 sp2_sp3_8 C10 N11 C12 C13 120.000 20.0 6 +MM5 sp2_sp3_11 C12 N11 C10 C9 120.000 20.0 6 +MM5 sp3_sp3_19 N11 C10 C9 C8 180.000 10.0 3 +MM5 sp3_sp3_28 N7 C8 C9 C10 180.000 10.0 3 +MM5 sp2_sp3_14 C6 N7 C8 C9 120.000 20.0 6 +MM5 sp2_sp3_17 C8 N7 C6 C5 120.000 20.0 6 +MM5 sp3_sp3_37 N4 C5 C6 N7 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -574,47 +643,52 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MM5 chir_01 N4 NI1 C5 C3 positiv -MM5 chir_02 N1 C17 C18 C27 positiv +MM5 chir_1 N4 C5 C28 C3 both +MM5 chir_2 N1 C18 C17 C27 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MM5 plan-1 N14 0.020 -MM5 plan-1 C13 0.020 -MM5 plan-1 C1 0.020 -MM5 plan-1 NI1 0.020 -MM5 plan-2 N11 0.020 -MM5 plan-2 NI1 0.020 -MM5 plan-2 C12 0.020 -MM5 plan-2 C10 0.020 -MM5 plan-3 N7 0.020 -MM5 plan-3 NI1 0.020 -MM5 plan-3 C8 0.020 -MM5 plan-3 C6 0.020 -MM5 plan-4 C4 0.020 -MM5 plan-4 C7 0.020 -MM5 plan-4 C16 0.020 -MM5 plan-4 H4 0.020 -MM5 plan-4 C11 0.020 -MM5 plan-4 C14 0.020 -MM5 plan-4 C15 0.020 -MM5 plan-4 H7 0.020 -MM5 plan-4 C28 0.020 -MM5 plan-4 H14 0.020 -MM5 plan-4 H15 0.020 -MM5 plan-4 C17 0.020 -MM5 plan-5 N2 0.020 -MM5 plan-5 C19 0.020 -MM5 plan-5 C20 0.020 -MM5 plan-5 NI2 0.020 -MM5 plan-6 N3 0.020 -MM5 plan-6 C22 0.020 -MM5 plan-6 C23 0.020 -MM5 plan-6 NI2 0.020 -MM5 plan-7 N5 0.020 -MM5 plan-7 C24 0.020 -MM5 plan-7 C25 0.020 -MM5 plan-7 NI2 0.020 +MM5 plan-1 C11 0.020 +MM5 plan-1 C14 0.020 +MM5 plan-1 C15 0.020 +MM5 plan-1 C16 0.020 +MM5 plan-1 C17 0.020 +MM5 plan-1 C28 0.020 +MM5 plan-1 C4 0.020 +MM5 plan-1 C7 0.020 +MM5 plan-1 H14 0.020 +MM5 plan-1 H15 0.020 +MM5 plan-1 H4 0.020 +MM5 plan-1 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MM5 ring-1 C4 YES +MM5 ring-1 C7 YES +MM5 ring-1 C11 YES +MM5 ring-1 C14 YES +MM5 ring-1 C15 YES +MM5 ring-1 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MM5 acedrg 290 "dictionary generator" +MM5 acedrg_database 12 "data source" +MM5 rdkit 2019.09.1 "Chemoinformatics tool" +MM5 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MM5 servalcat 0.4.62 'optimization tool' diff --git a/m/MM6.cif b/m/MM6.cif index 3d45274676..2a28818868 100644 --- a/m/MM6.cif +++ b/m/MM6.cif @@ -7,53 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MM6 MM6 'NICKEL(II)(1,4,8,11-TETRAAZACYCLOTET' NON-POLYMER 35 15 . +MM6 MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE) NON-POLYMER 34 14 . data_comp_MM6 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MM6 H22 H H 0.000 -0.026 0.001 -0.041 -MM6 C2 C CH2 0.000 -0.413 1.019 0.030 -MM6 H21 H H 0.000 -1.332 1.099 -0.555 -MM6 C1 C CH2 0.000 0.621 1.955 -0.601 -MM6 H12 H H 0.000 0.548 2.966 -0.195 -MM6 H11 H H 0.000 0.520 1.992 -1.687 -MM6 C3 C CH2 0.000 -0.709 1.354 1.496 -MM6 H31 H H 0.000 -1.667 0.932 1.805 -MM6 H32 H H 0.000 -0.721 2.435 1.652 -MM6 N4 N N 0.000 0.365 0.760 2.285 -MM6 NI1 NI NI 0.000 2.170 0.398 1.482 -MM6 N14 N N 0.000 1.915 1.382 -0.251 -MM6 C5 C CH2 0.000 0.205 0.396 3.693 -MM6 H51 H H 0.000 -0.805 0.015 3.854 -MM6 H52 H H 0.000 0.362 1.281 4.313 -MM6 C6 C CH2 0.000 1.234 -0.690 4.073 -MM6 H61 H H 0.000 0.785 -1.676 3.936 -MM6 H62 H H 0.000 1.520 -0.565 5.120 -MM6 N7 N N 0.000 2.418 -0.570 3.225 -MM6 C8 C CH2 0.000 3.717 -1.106 3.603 -MM6 H81 H H 0.000 3.618 -1.898 4.348 -MM6 H82 H H 0.000 4.372 -0.323 3.992 -MM6 C9 C CH2 0.000 4.315 -1.682 2.322 -MM6 H91 H H 0.000 3.501 -2.130 1.750 -MM6 H92 H H 0.000 5.027 -2.459 2.610 -MM6 C10 C CH2 0.000 5.024 -0.631 1.466 -MM6 H101 H H 0.000 5.740 -1.097 0.787 -MM6 H102 H H 0.000 5.541 0.100 2.092 -MM6 N11 N N 0.000 3.981 0.040 0.692 -MM6 C12 C CH2 0.000 4.188 0.494 -0.687 -MM6 H121 H H 0.000 4.178 -0.378 -1.344 -MM6 H122 H H 0.000 5.163 0.983 -0.747 -MM6 C13 C CH2 0.000 3.084 1.485 -1.125 -MM6 H132 H H 0.000 2.793 1.255 -2.152 -MM6 H131 H H 0.000 3.485 2.500 -1.080 +MM6 NI1 NI1 NI NI 4.00 -1.645 28.986 3.417 +MM6 C13 C13 C CH2 0 0.592 29.935 1.989 +MM6 N14 N14 N N -1 -0.036 28.653 2.373 +MM6 C1 C1 C CH2 0 0.188 27.488 1.453 +MM6 C12 C12 C CH2 0 0.355 30.987 3.025 +MM6 N11 N11 N N -1 -0.894 30.731 3.767 +MM6 C10 C10 C CH2 0 -1.384 31.796 4.707 +MM6 C9 C9 C CH2 0 -2.318 31.238 5.764 +MM6 C8 C8 C CH2 0 -3.579 30.600 5.213 +MM6 N7 N7 N N -1 -3.277 29.380 4.390 +MM6 C6 C6 C CH2 0 -4.114 28.178 4.567 +MM6 C5 C5 C CH2 0 -3.797 27.148 3.532 +MM6 N4 N4 N N -1 -2.372 27.201 3.151 +MM6 C3 C3 C CH2 0 -1.893 26.192 2.150 +MM6 C2 C2 C CH2 0 -0.383 26.200 2.012 +MM6 H131 H131 H H 0 0.224 30.233 1.131 +MM6 H132 H132 H H 0 1.558 29.803 1.876 +MM6 H11 H11 H H 0 1.148 27.370 1.301 +MM6 H12 H12 H H 0 -0.219 27.674 0.582 +MM6 H121 H121 H H 0 0.303 31.865 2.589 +MM6 H122 H122 H H 0 1.106 31.003 3.653 +MM6 H101 H101 H H 0 -1.848 32.491 4.198 +MM6 H102 H102 H H 0 -0.624 32.223 5.150 +MM6 H91 H91 H H 0 -2.572 31.961 6.373 +MM6 H92 H92 H H 0 -1.834 30.572 6.293 +MM6 H81 H81 H H 0 -4.061 31.252 4.665 +MM6 H82 H82 H H 0 -4.168 30.366 5.959 +MM6 H61 H61 H H 0 -5.061 28.426 4.500 +MM6 H62 H62 H H 0 -3.959 27.805 5.460 +MM6 H51 H51 H H 0 -4.352 27.300 2.739 +MM6 H52 H52 H H 0 -4.007 26.257 3.885 +MM6 H31 H31 H H 0 -2.301 26.375 1.279 +MM6 H32 H32 H H 0 -2.182 25.297 2.421 +MM6 H21 H21 H H 0 0.015 26.034 2.891 +MM6 H22 H22 H H 0 -0.116 25.459 1.430 loop_ _chem_comp_tree.comp_id @@ -61,93 +63,133 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MM6 H22 n/a C2 START -MM6 C2 H22 C3 . -MM6 H21 C2 . . -MM6 C1 C2 H11 . -MM6 H12 C1 . . -MM6 H11 C1 . . -MM6 C3 C2 N4 . -MM6 H31 C3 . . -MM6 H32 C3 . . -MM6 N4 C3 C5 . -MM6 NI1 N4 N14 . -MM6 N14 NI1 . . -MM6 C5 N4 C6 . -MM6 H51 C5 . . -MM6 H52 C5 . . -MM6 C6 C5 N7 . -MM6 H61 C6 . . -MM6 H62 C6 . . -MM6 N7 C6 C8 . -MM6 C8 N7 C9 . -MM6 H81 C8 . . -MM6 H82 C8 . . -MM6 C9 C8 C10 . -MM6 H91 C9 . . -MM6 H92 C9 . . -MM6 C10 C9 N11 . -MM6 H101 C10 . . -MM6 H102 C10 . . -MM6 N11 C10 C12 . -MM6 C12 N11 C13 . -MM6 H121 C12 . . -MM6 H122 C12 . . -MM6 C13 C12 H131 . -MM6 H132 C13 . . -MM6 H131 C13 . END -MM6 C13 N14 . ADD -MM6 N14 C1 . ADD -MM6 NI1 N11 . ADD -MM6 NI1 N7 . ADD +MM6 H22 n/a C2 START +MM6 C2 H22 C3 . +MM6 H21 C2 . . +MM6 C1 C2 H11 . +MM6 H12 C1 . . +MM6 H11 C1 . . +MM6 C3 C2 N4 . +MM6 H31 C3 . . +MM6 H32 C3 . . +MM6 N4 C3 C5 . +MM6 NI1 N4 N14 . +MM6 N14 NI1 . . +MM6 C5 N4 C6 . +MM6 H51 C5 . . +MM6 H52 C5 . . +MM6 C6 C5 N7 . +MM6 H61 C6 . . +MM6 H62 C6 . . +MM6 N7 C6 C8 . +MM6 C8 N7 C9 . +MM6 H81 C8 . . +MM6 H82 C8 . . +MM6 C9 C8 C10 . +MM6 H91 C9 . . +MM6 H92 C9 . . +MM6 C10 C9 N11 . +MM6 H101 C10 . . +MM6 H102 C10 . . +MM6 N11 C10 C12 . +MM6 C12 N11 C13 . +MM6 H121 C12 . . +MM6 H122 C12 . . +MM6 C13 C12 H131 . +MM6 H132 C13 . . +MM6 H131 C13 . END +MM6 C13 N14 . ADD +MM6 N14 C1 . ADD +MM6 NI1 N11 . ADD +MM6 NI1 N7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MM6 C13 C(CHHN)(NC)(H)2 +MM6 N14 N(CCHH)2 +MM6 C1 C(CCHH)(NC)(H)2 +MM6 C12 C(CHHN)(NC)(H)2 +MM6 N11 N(CCHH)2 +MM6 C10 C(CCHH)(NC)(H)2 +MM6 C9 C(CHHN)2(H)2 +MM6 C8 C(CCHH)(NC)(H)2 +MM6 N7 N(CCHH)2 +MM6 C6 C(CHHN)(NC)(H)2 +MM6 C5 C(CHHN)(NC)(H)2 +MM6 N4 N(CCHH)2 +MM6 C3 C(CCHH)(NC)(H)2 +MM6 C2 C(CHHN)2(H)2 +MM6 H131 H(CCHN) +MM6 H132 H(CCHN) +MM6 H11 H(CCHN) +MM6 H12 H(CCHN) +MM6 H121 H(CCHN) +MM6 H122 H(CCHN) +MM6 H101 H(CCHN) +MM6 H102 H(CCHN) +MM6 H91 H(CCCH) +MM6 H92 H(CCCH) +MM6 H81 H(CCHN) +MM6 H82 H(CCHN) +MM6 H61 H(CCHN) +MM6 H62 H(CCHN) +MM6 H51 H(CCHN) +MM6 H52 H(CCHN) +MM6 H31 H(CCHN) +MM6 H32 H(CCHN) +MM6 H21 H(CCCH) +MM6 H22 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM6 C13 N14 single 1.455 0.020 1.455 0.020 -MM6 C13 C12 single 1.524 0.020 1.524 0.020 -MM6 H131 C13 single 1.089 0.010 0.989 0.005 -MM6 H132 C13 single 1.089 0.010 0.989 0.005 -MM6 N14 C1 single 1.455 0.020 1.455 0.020 -MM6 N14 NI1 single 2.020 0.020 2.020 0.020 -MM6 C1 C2 single 1.524 0.020 1.524 0.020 -MM6 H11 C1 single 1.089 0.010 0.989 0.005 -MM6 H12 C1 single 1.089 0.010 0.989 0.005 -MM6 NI1 N4 single 2.020 0.020 2.020 0.020 -MM6 NI1 N11 single 2.020 0.020 2.020 0.020 -MM6 NI1 N7 single 2.020 0.020 2.020 0.020 -MM6 C12 N11 single 1.455 0.020 1.455 0.020 -MM6 H121 C12 single 1.089 0.010 0.989 0.005 -MM6 H122 C12 single 1.089 0.010 0.989 0.005 -MM6 N11 C10 single 1.455 0.020 1.455 0.020 -MM6 C10 C9 single 1.524 0.020 1.524 0.020 -MM6 H101 C10 single 1.089 0.010 0.989 0.005 -MM6 H102 C10 single 1.089 0.010 0.989 0.005 -MM6 C9 C8 single 1.524 0.020 1.524 0.020 -MM6 H91 C9 single 1.089 0.010 0.989 0.005 -MM6 H92 C9 single 1.089 0.010 0.989 0.005 -MM6 C8 N7 single 1.455 0.020 1.455 0.020 -MM6 H81 C8 single 1.089 0.010 0.989 0.005 -MM6 H82 C8 single 1.089 0.010 0.989 0.005 -MM6 N7 C6 single 1.455 0.020 1.455 0.020 -MM6 C6 C5 single 1.524 0.020 1.524 0.020 -MM6 H61 C6 single 1.089 0.010 0.989 0.005 -MM6 H62 C6 single 1.089 0.010 0.989 0.005 -MM6 C5 N4 single 1.455 0.020 1.455 0.020 -MM6 H51 C5 single 1.089 0.010 0.989 0.005 -MM6 H52 C5 single 1.089 0.010 0.989 0.005 -MM6 N4 C3 single 1.455 0.020 1.455 0.020 -MM6 C3 C2 single 1.524 0.020 1.524 0.020 -MM6 H31 C3 single 1.089 0.010 0.989 0.005 -MM6 H32 C3 single 1.089 0.010 0.989 0.005 -MM6 H21 C2 single 1.089 0.010 0.989 0.005 -MM6 C2 H22 single 1.089 0.010 0.989 0.005 +MM6 N14 NI1 SING n 1.91 0.05 1.91 0.05 +MM6 NI1 N4 SING n 1.91 0.05 1.91 0.05 +MM6 NI1 N11 SING n 1.91 0.05 1.91 0.05 +MM6 NI1 N7 SING n 1.91 0.05 1.91 0.05 +MM6 C13 N14 SINGLE n 1.467 0.0200 1.467 0.0200 +MM6 C13 C12 SINGLE n 1.494 0.0200 1.494 0.0200 +MM6 N14 C1 SINGLE n 1.488 0.0200 1.488 0.0200 +MM6 C1 C2 SINGLE n 1.513 0.0117 1.513 0.0117 +MM6 C12 N11 SINGLE n 1.467 0.0200 1.467 0.0200 +MM6 N11 C10 SINGLE n 1.488 0.0200 1.488 0.0200 +MM6 C10 C9 SINGLE n 1.513 0.0117 1.513 0.0117 +MM6 C9 C8 SINGLE n 1.513 0.0117 1.513 0.0117 +MM6 C8 N7 SINGLE n 1.488 0.0200 1.488 0.0200 +MM6 N7 C6 SINGLE n 1.467 0.0200 1.467 0.0200 +MM6 C6 C5 SINGLE n 1.494 0.0200 1.494 0.0200 +MM6 C5 N4 SINGLE n 1.467 0.0200 1.467 0.0200 +MM6 N4 C3 SINGLE n 1.488 0.0200 1.488 0.0200 +MM6 C3 C2 SINGLE n 1.513 0.0117 1.513 0.0117 +MM6 C13 H131 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C13 H132 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C1 H11 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C1 H12 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C12 H121 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C12 H122 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C10 H101 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C10 H102 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C9 H91 SINGLE n 1.092 0.0100 0.979 0.0176 +MM6 C9 H92 SINGLE n 1.092 0.0100 0.979 0.0176 +MM6 C8 H81 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C8 H82 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C6 H61 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C6 H62 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C5 H51 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C5 H52 SINGLE n 1.092 0.0100 0.980 0.0171 +MM6 C3 H31 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C3 H32 SINGLE n 1.092 0.0100 0.978 0.0136 +MM6 C2 H21 SINGLE n 1.092 0.0100 0.979 0.0176 +MM6 C2 H22 SINGLE n 1.092 0.0100 0.979 0.0176 loop_ _chem_comp_angle.comp_id @@ -156,84 +198,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MM6 H22 C2 H21 107.900 3.000 -MM6 H22 C2 C1 109.470 3.000 -MM6 H22 C2 C3 109.470 3.000 -MM6 H21 C2 C1 109.470 3.000 -MM6 H21 C2 C3 109.470 3.000 -MM6 C1 C2 C3 111.000 3.000 -MM6 C2 C1 H12 109.470 3.000 -MM6 C2 C1 H11 109.470 3.000 -MM6 C2 C1 N14 105.000 3.000 -MM6 H12 C1 H11 107.900 3.000 -MM6 H12 C1 N14 109.470 3.000 -MM6 H11 C1 N14 109.470 3.000 -MM6 C2 C3 H31 109.470 3.000 -MM6 C2 C3 H32 109.470 3.000 -MM6 C2 C3 N4 105.000 3.000 -MM6 H31 C3 H32 107.900 3.000 -MM6 H31 C3 N4 109.470 3.000 -MM6 H32 C3 N4 109.470 3.000 -MM6 C3 N4 NI1 120.000 3.000 -MM6 C3 N4 C5 120.000 3.000 -MM6 NI1 N4 C5 120.000 3.000 -MM6 N4 NI1 N14 90.000 3.000 -MM6 N4 NI1 N11 180.000 3.000 -MM6 N4 NI1 N7 90.000 3.000 -MM6 N11 NI1 N7 90.000 3.000 -MM6 N14 NI1 N11 90.000 3.000 -MM6 N14 NI1 N7 180.000 3.000 -MM6 NI1 N14 C13 120.000 3.000 -MM6 NI1 N14 C1 120.000 3.000 -MM6 C13 N14 C1 120.000 3.000 -MM6 N4 C5 H51 109.470 3.000 -MM6 N4 C5 H52 109.470 3.000 -MM6 N4 C5 C6 105.000 3.000 -MM6 H51 C5 H52 107.900 3.000 -MM6 H51 C5 C6 109.470 3.000 -MM6 H52 C5 C6 109.470 3.000 -MM6 C5 C6 H61 109.470 3.000 -MM6 C5 C6 H62 109.470 3.000 -MM6 C5 C6 N7 105.000 3.000 -MM6 H61 C6 H62 107.900 3.000 -MM6 H61 C6 N7 109.470 3.000 -MM6 H62 C6 N7 109.470 3.000 -MM6 C6 N7 C8 120.000 3.000 -MM6 C6 N7 NI1 120.000 3.000 -MM6 C8 N7 NI1 120.000 3.000 -MM6 N7 C8 H81 109.470 3.000 -MM6 N7 C8 H82 109.470 3.000 -MM6 N7 C8 C9 105.000 3.000 -MM6 H81 C8 H82 107.900 3.000 -MM6 H81 C8 C9 109.470 3.000 -MM6 H82 C8 C9 109.470 3.000 -MM6 C8 C9 H91 109.470 3.000 -MM6 C8 C9 H92 109.470 3.000 -MM6 C8 C9 C10 111.000 3.000 -MM6 H91 C9 H92 107.900 3.000 -MM6 H91 C9 C10 109.470 3.000 -MM6 H92 C9 C10 109.470 3.000 -MM6 C9 C10 H101 109.470 3.000 -MM6 C9 C10 H102 109.470 3.000 -MM6 C9 C10 N11 105.000 3.000 -MM6 H101 C10 H102 107.900 3.000 -MM6 H101 C10 N11 109.470 3.000 -MM6 H102 C10 N11 109.470 3.000 -MM6 C10 N11 C12 120.000 3.000 -MM6 C10 N11 NI1 120.000 3.000 -MM6 C12 N11 NI1 120.000 3.000 -MM6 N11 C12 H121 109.470 3.000 -MM6 N11 C12 H122 109.470 3.000 -MM6 N11 C12 C13 105.000 3.000 -MM6 H121 C12 H122 107.900 3.000 -MM6 H121 C12 C13 109.470 3.000 -MM6 H122 C12 C13 109.470 3.000 -MM6 C12 C13 H132 109.470 3.000 -MM6 C12 C13 H131 109.470 3.000 -MM6 C12 C13 N14 105.000 3.000 -MM6 H132 C13 H131 107.900 3.000 -MM6 H132 C13 N14 109.470 3.000 -MM6 H131 C13 N14 109.470 3.000 +MM6 N14 C13 C12 110.867 1.50 +MM6 N14 C13 H131 109.354 1.50 +MM6 N14 C13 H132 109.354 1.50 +MM6 C12 C13 H131 109.660 1.50 +MM6 C12 C13 H132 109.660 1.50 +MM6 H131 C13 H132 108.181 1.50 +MM6 C13 N14 C1 114.632 3.00 +MM6 N14 C1 C2 112.069 1.50 +MM6 N14 C1 H11 109.670 1.57 +MM6 N14 C1 H12 109.670 1.57 +MM6 C2 C1 H11 109.373 1.50 +MM6 C2 C1 H12 109.373 1.50 +MM6 H11 C1 H12 108.186 3.00 +MM6 C13 C12 N11 110.867 1.50 +MM6 C13 C12 H121 109.660 1.50 +MM6 C13 C12 H122 109.660 1.50 +MM6 N11 C12 H121 109.354 1.50 +MM6 N11 C12 H122 109.354 1.50 +MM6 H121 C12 H122 108.181 1.50 +MM6 C12 N11 C10 114.632 3.00 +MM6 N11 C10 C9 112.069 1.50 +MM6 N11 C10 H101 109.670 1.57 +MM6 N11 C10 H102 109.670 1.57 +MM6 C9 C10 H101 109.373 1.50 +MM6 C9 C10 H102 109.373 1.50 +MM6 H101 C10 H102 108.186 3.00 +MM6 C10 C9 C8 113.113 1.50 +MM6 C10 C9 H91 108.999 1.50 +MM6 C10 C9 H92 108.999 1.50 +MM6 C8 C9 H91 108.999 1.50 +MM6 C8 C9 H92 108.999 1.50 +MM6 H91 C9 H92 107.601 2.35 +MM6 C9 C8 N7 112.069 1.50 +MM6 C9 C8 H81 109.373 1.50 +MM6 C9 C8 H82 109.373 1.50 +MM6 N7 C8 H81 109.670 1.57 +MM6 N7 C8 H82 109.670 1.57 +MM6 H81 C8 H82 108.186 3.00 +MM6 C8 N7 C6 114.632 3.00 +MM6 N7 C6 C5 110.867 1.50 +MM6 N7 C6 H61 109.354 1.50 +MM6 N7 C6 H62 109.354 1.50 +MM6 C5 C6 H61 109.660 1.50 +MM6 C5 C6 H62 109.660 1.50 +MM6 H61 C6 H62 108.181 1.50 +MM6 C6 C5 N4 110.867 1.50 +MM6 C6 C5 H51 109.660 1.50 +MM6 C6 C5 H52 109.660 1.50 +MM6 N4 C5 H51 109.354 1.50 +MM6 N4 C5 H52 109.354 1.50 +MM6 H51 C5 H52 108.181 1.50 +MM6 C5 N4 C3 114.632 3.00 +MM6 N4 C3 C2 112.069 1.50 +MM6 N4 C3 H31 109.670 1.57 +MM6 N4 C3 H32 109.670 1.57 +MM6 C2 C3 H31 109.373 1.50 +MM6 C2 C3 H32 109.373 1.50 +MM6 H31 C3 H32 108.186 3.00 +MM6 C1 C2 C3 113.113 1.50 +MM6 C1 C2 H21 108.999 1.50 +MM6 C1 C2 H22 108.999 1.50 +MM6 C3 C2 H21 108.999 1.50 +MM6 C3 C2 H22 108.999 1.50 +MM6 H21 C2 H22 107.601 2.35 +MM6 N14 NI1 N11 90.05 4.11 +MM6 N14 NI1 N7 180.0 5.541 +MM6 N14 NI1 N4 90.05 4.11 +MM6 N11 NI1 N7 90.05 4.11 +MM6 N11 NI1 N4 180.0 5.541 +MM6 N7 NI1 N4 90.05 4.11 loop_ _chem_comp_tor.comp_id @@ -245,53 +279,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM6 var_1 H22 C2 C1 N14 -30.000 20.000 3 -MM6 var_2 H22 C2 C3 N4 30.000 20.000 3 -MM6 var_3 C2 C3 N4 C5 -150.000 20.000 1 -MM6 var_4 C3 N4 NI1 N14 0.000 20.000 1 -MM6 var_5 C12 N11 NI1 N14 0.000 20.000 1 -MM6 var_6 C6 N7 NI1 N4 0.000 20.000 1 -MM6 var_7 C1 N14 NI1 N4 0.000 20.000 1 -MM6 var_8 NI1 N14 C1 C2 -30.000 20.000 1 -MM6 var_9 C3 N4 C5 C6 150.000 20.000 1 -MM6 var_10 N4 C5 C6 N7 30.000 20.000 3 -MM6 var_11 C5 C6 N7 C8 150.000 20.000 1 -MM6 var_12 C6 N7 C8 C9 150.000 20.000 1 -MM6 var_13 N7 C8 C9 C10 90.000 20.000 3 -MM6 var_14 C8 C9 C10 N11 -90.000 20.000 3 -MM6 var_15 C9 C10 N11 C12 -150.000 20.000 1 -MM6 var_16 C10 N11 C12 C13 -150.000 20.000 1 -MM6 var_17 N11 C12 C13 N14 -30.000 20.000 3 -MM6 var_18 C12 C13 N14 NI1 0.000 20.000 1 +MM6 sp2_sp3_2 C1 N14 C13 C12 120.000 20.0 6 +MM6 sp3_sp3_1 N11 C12 C13 N14 180.000 10.0 3 +MM6 sp2_sp3_20 C3 N4 C5 C6 120.000 20.0 6 +MM6 sp2_sp3_23 C5 N4 C3 C2 120.000 20.0 6 +MM6 sp3_sp3_46 C1 C2 C3 N4 180.000 10.0 3 +MM6 sp2_sp3_5 C13 N14 C1 C2 120.000 20.0 6 +MM6 sp3_sp3_10 N14 C1 C2 C3 180.000 10.0 3 +MM6 sp2_sp3_8 C10 N11 C12 C13 120.000 20.0 6 +MM6 sp2_sp3_11 C12 N11 C10 C9 120.000 20.0 6 +MM6 sp3_sp3_19 N11 C10 C9 C8 180.000 10.0 3 +MM6 sp3_sp3_28 N7 C8 C9 C10 180.000 10.0 3 +MM6 sp2_sp3_14 C6 N7 C8 C9 120.000 20.0 6 +MM6 sp2_sp3_17 C8 N7 C6 C5 120.000 20.0 6 +MM6 sp3_sp3_37 N4 C5 C6 N7 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MM6 chir_01 NI1 N4 N11 N14 cross2 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MM6 acedrg 290 "dictionary generator" +MM6 acedrg_database 12 "data source" +MM6 rdkit 2019.09.1 "Chemoinformatics tool" +MM6 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -MM6 plan-1 N14 0.020 -MM6 plan-1 C13 0.020 -MM6 plan-1 C1 0.020 -MM6 plan-1 NI1 0.020 -MM6 plan-2 N11 0.020 -MM6 plan-2 NI1 0.020 -MM6 plan-2 C12 0.020 -MM6 plan-2 C10 0.020 -MM6 plan-3 N7 0.020 -MM6 plan-3 NI1 0.020 -MM6 plan-3 C8 0.020 -MM6 plan-3 C6 0.020 -MM6 plan-4 N4 0.020 -MM6 plan-4 NI1 0.020 -MM6 plan-4 C5 0.020 -MM6 plan-4 C3 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MM6 servalcat 0.4.62 'optimization tool' diff --git a/m/MMC.cif b/m/MMC.cif index dbd4d170b1..0a47c7e673 100644 --- a/m/MMC.cif +++ b/m/MMC.cif @@ -7,23 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MMC MMC 'METHYL MERCURY ION ' NON-POLYMER 5 2 . +MMC MMC "METHYL MERCURY ION" NON-POLYMER 4 1 . data_comp_MMC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MMC C C CH3 0.000 0.000 0.000 0.000 -MMC H3 H H 0.000 0.731 -0.505 -0.630 -MMC H1 H H 0.000 0.319 1.027 0.174 -MMC H2 H H 0.000 -0.081 -0.522 0.953 -MMC HG HG HG 1.000 -1.867 0.000 -0.959 +MMC HG HG HG HG 1.00 -2.163 10.937 24.359 +MMC C C C CH3 -1 -1.490 11.538 26.233 +MMC H1 H1 H H 0 -2.231 11.717 26.791 +MMC H2 H2 H H 0 -0.966 12.320 26.144 +MMC H3 H3 H H 0 -0.966 10.850 26.615 loop_ _chem_comp_tree.comp_id @@ -31,25 +33,35 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MMC C n/a HG START -MMC H3 C . . -MMC H1 C . . -MMC H2 C . . -MMC HG C . END +MMC C n/a HG START +MMC H3 C . . +MMC H1 C . . +MMC H2 C . . +MMC HG C . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MMC C C(H)3 +MMC H1 H(CHH) +MMC H2 H(CHH) +MMC H3 H(CHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MMC HG C single 2.362 0.020 2.362 0.020 -MMC H1 C single 1.089 0.010 0.989 0.005 -MMC H2 C single 1.089 0.010 0.989 0.005 -MMC H3 C single 1.089 0.010 0.989 0.005 +MMC HG C SING n 2.08 0.06 2.08 0.06 +MMC C H1 SINGLE n 1.092 0.0100 0.945 0.0129 +MMC C H2 SINGLE n 1.092 0.0100 0.945 0.0129 +MMC C H3 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -58,9 +70,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MMC H3 C H1 109.470 3.000 -MMC H3 C H2 109.470 3.000 -MMC H1 C H2 109.470 3.000 -MMC H3 C HG 109.500 3.000 -MMC H1 C HG 109.500 3.000 -MMC H2 C HG 109.500 3.000 +MMC HG C H1 109.47 5.0 +MMC HG C H2 109.47 5.0 +MMC HG C H3 109.47 5.0 +MMC H1 C H2 109.471 3.00 +MMC H1 C H3 109.471 3.00 +MMC H2 C H3 109.471 3.00 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MMC acedrg 287 "dictionary generator" +MMC acedrg_database 12 "data source" +MMC rdkit 2019.09.1 "Chemoinformatics tool" +MMC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MMC servalcat 0.4.62 'optimization tool' diff --git a/m/MNH.cif b/m/MNH.cif index ee5f198351..e329de5723 100644 --- a/m/MNH.cif +++ b/m/MNH.cif @@ -7,91 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MNH MNH 'MANGANESE PROTOPORPHYRIN IX ' NON-POLYMER 73 43 . +MNH MNH "MANGANESE PROTOPORPHYRIN IX" NON-POLYMER 72 42 . data_comp_MNH + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNH O2D O OC -0.500 27.924 43.304 181.406 -MNH CGD C C 0.000 27.327 42.396 182.026 -MNH O1D O OC -0.500 27.246 41.242 181.551 -MNH CBD C CH2 0.000 26.577 42.826 183.264 -MNH HBD1 H H 0.000 26.462 43.909 183.185 -MNH HBD2 H H 0.000 27.229 42.591 184.108 -MNH CAD C CH2 0.000 25.216 42.184 183.479 -MNH HAD1 H H 0.000 25.385 41.139 183.748 -MNH HAD2 H H 0.000 24.677 42.232 182.531 -MNH C3D C CR5 0.000 24.393 42.866 184.569 -MNH C2D C CR5 0.000 24.383 42.583 185.900 -MNH CMD C CH3 0.000 25.168 41.571 186.738 -MNH HMD3 H H 0.000 25.352 40.697 186.166 -MNH HMD2 H H 0.000 26.094 41.994 187.036 -MNH HMD1 H H 0.000 24.610 41.311 187.602 -MNH C1D C CR5 0.000 23.362 43.496 186.393 -MNH CHD C C1 0.000 22.856 43.849 187.610 -MNH HHD H H 0.000 23.194 43.057 188.256 -MNH C4D C CR5 0.000 23.444 43.913 184.299 -MNH CHA C C1 0.000 22.950 44.536 183.165 -MNH HHA H H 0.000 23.360 44.007 182.322 -MNH ND N NT 1.000 22.822 44.333 185.444 -MNH MN MN MN 2.000 21.142 45.562 185.604 -MNH NB N NR5 1.000 20.116 47.510 185.919 -MNH C4B C CR5 0.000 19.604 48.039 187.095 -MNH C3B C CR5 0.000 18.814 49.204 186.722 -MNH CAB C C1 0.000 18.020 50.049 187.715 -MNH HAB H H 0.000 17.524 49.374 188.392 -MNH CBB C C2 0.000 17.651 51.464 188.128 -MNH HBB2 H H 0.000 16.979 51.702 188.991 -MNH HBB1 H H 0.000 18.022 52.380 187.602 -MNH C2B C CR5 0.000 18.798 49.472 185.366 -MNH CMB C CH3 0.000 18.159 50.469 184.373 -MNH HMB3 H H 0.000 18.009 51.407 184.848 -MNH HMB2 H H 0.000 18.797 50.604 183.534 -MNH HMB1 H H 0.000 17.222 50.097 184.039 -MNH C1B C CR5 0.000 19.679 48.410 184.945 -MNH CHB C C1 0.000 20.040 47.997 183.673 -MNH HHB H H 0.000 19.485 48.620 182.992 -MNH NC N NT 0.000 21.420 45.587 187.746 -MNH C4C C CR5 0.000 22.149 44.667 188.459 -MNH C3C C CR5 0.000 21.881 44.769 189.878 -MNH CAC C C1 0.000 22.388 43.802 190.937 -MNH HAC H H 0.000 21.627 43.246 191.458 -MNH CBC C C2 0.000 23.811 43.511 191.361 -MNH HBC2 H H 0.000 24.079 42.774 192.158 -MNH HBC1 H H 0.000 24.704 44.011 190.909 -MNH C2C C CR5 0.000 21.044 45.804 190.051 -MNH CMC C CH3 0.000 20.386 46.337 191.328 -MNH HMC3 H H 0.000 21.119 46.463 192.084 -MNH HMC2 H H 0.000 19.925 47.272 191.131 -MNH HMC1 H H 0.000 19.651 45.651 191.666 -MNH C1C C CR5 0.000 20.778 46.323 188.718 -MNH CHC C C1 0.000 19.997 47.351 188.227 -MNH HHC H H 0.000 19.489 47.796 189.066 -MNH NA N NT 0.000 21.455 46.204 183.623 -MNH C4A C CR5 0.000 20.783 47.155 182.889 -MNH C3A C CR5 0.000 20.964 47.076 181.447 -MNH CMA C CH3 0.000 20.269 47.975 180.434 -MNH HMA3 H H 0.000 20.106 48.933 180.859 -MNH HMA2 H H 0.000 20.875 48.074 179.570 -MNH HMA1 H H 0.000 19.337 47.550 180.161 -MNH C2A C CR5 0.000 21.784 46.013 181.328 -MNH C1A C CR5 0.000 22.160 45.541 182.650 -MNH CAA C CH2 0.000 22.354 45.346 180.075 -MNH HAA1 H H 0.000 23.268 44.811 180.342 -MNH HAA2 H H 0.000 22.587 46.117 179.337 -MNH CBA C CH2 0.000 21.341 44.366 179.487 -MNH HBA1 H H 0.000 20.401 44.917 179.552 -MNH HBA2 H H 0.000 21.336 43.553 180.216 -MNH CGA C C 0.000 21.500 43.792 178.083 -MNH O1A O OC -0.500 22.588 43.825 177.466 -MNH O2A O OC -0.500 20.474 43.173 177.722 +MNH MN MN MN MN 2.00 21.473 46.030 185.694 +MNH CHA CHA C C1 0 23.247 44.767 183.118 +MNH CHB CHB C C1 0 19.432 47.659 183.528 +MNH CHC CHC C C1 0 20.169 47.746 188.307 +MNH CHD CHD C C1 0 22.903 43.785 187.813 +MNH NA NA N NRD5 -1 21.323 46.156 183.613 +MNH C1A C1A C CR5 0 22.254 45.687 182.748 +MNH C2A C2A C CR5 0 22.030 46.246 181.504 +MNH C3A C3A C CR5 0 20.939 47.061 181.619 +MNH C4A C4A C CR5 0 20.499 46.979 182.919 +MNH CMA CMA C CH3 0 20.342 47.883 180.505 +MNH CAA CAA C CH2 0 22.842 45.999 180.258 +MNH CBA CBA C CH2 0 22.375 44.804 179.431 +MNH CGA CGA C C 0 23.071 44.659 178.081 +MNH O1A O1A O OC -1 24.127 43.994 178.035 +MNH O2A O2A O O 0 22.550 45.213 177.091 +MNH NB NB N NRD5 0 20.005 47.503 185.878 +MNH C1B C1B C CR5 0 19.251 48.018 184.876 +MNH C2B C2B C CR5 0 18.353 48.942 185.405 +MNH C3B C3B C CR5 0 18.538 48.978 186.807 +MNH C4B C4B C CR5 0 19.599 48.109 187.062 +MNH CMB CMB C CH3 0 17.338 49.761 184.653 +MNH CAB CAB C C1 0 17.778 49.876 187.717 +MNH CBB CBB C C2 0 18.098 50.455 188.850 +MNH NC NC N NRD5 -1 21.499 45.789 187.770 +MNH C1C C1C C CR5 0 20.992 46.664 188.672 +MNH C2C C2C C CR5 0 21.402 46.296 189.953 +MNH C3C C3C C CR5 0 22.192 45.127 189.841 +MNH C4C C4C C CR5 0 22.245 44.850 188.475 +MNH CMC CMC C CH3 0 21.081 46.995 191.248 +MNH CAC CAC C C1 0 22.859 44.453 190.988 +MNH CBC CBC C C2 0 23.951 43.728 191.067 +MNH ND ND N NRD5 0 22.910 44.523 185.509 +MNH C1D C1D C CR5 0 23.243 43.614 186.460 +MNH C2D C2D C CR5 0 23.923 42.575 185.865 +MNH C3D C3D C CR5 0 24.023 42.861 184.532 +MNH C4D C4D C CR5 0 23.414 44.084 184.331 +MNH CMD CMD C CH3 0 24.479 41.343 186.531 +MNH CAD CAD C CH2 0 24.686 42.013 183.476 +MNH CBD CBD C CH2 0 26.167 42.308 183.256 +MNH CGD CGD C C 0 26.806 41.514 182.120 +MNH O1D O1D O O 0 27.231 40.367 182.374 +MNH O2D O2D O OC -1 26.871 42.050 180.994 +MNH HHA HHA H H 0 23.836 44.501 182.427 +MNH HHB HHB H H 0 18.797 48.018 182.927 +MNH HHC HHC H H 0 19.899 48.297 189.025 +MNH HHD HHD H H 0 23.204 43.105 188.397 +MNH HMA1 HMA1 H H 0 19.438 48.149 180.731 +MNH HMA2 HMA2 H H 0 20.314 47.360 179.687 +MNH HMA3 HMA3 H H 0 20.883 48.676 180.360 +MNH HAA1 HAA1 H H 0 23.782 45.857 180.506 +MNH HAA2 HAA2 H H 0 22.829 46.799 179.689 +MNH HBA1 HBA1 H H 0 21.405 44.885 179.277 +MNH HBA2 HBA2 H H 0 22.524 43.981 179.951 +MNH HMB1 HMB1 H H 0 16.496 49.766 185.134 +MNH HMB2 HMB2 H H 0 17.189 49.387 183.771 +MNH HMB3 HMB3 H H 0 17.660 50.673 184.562 +MNH HAB HAB H H 0 16.932 50.154 187.405 +MNH HBB1 HBB1 H H 0 17.474 51.012 189.285 +MNH HBB2 HBB2 H H 0 18.945 50.309 189.236 +MNH HMC1 HMC1 H H 0 20.908 46.340 191.943 +MNH HMC2 HMC2 H H 0 20.292 47.549 191.144 +MNH HMC3 HMC3 H H 0 21.831 47.552 191.512 +MNH HAC HAC H H 0 22.486 44.624 191.838 +MNH HBC1 HBC1 H H 0 24.230 43.390 191.902 +MNH HBC2 HBC2 H H 0 24.451 43.535 190.292 +MNH HMD1 HMD1 H H 0 24.240 40.555 186.017 +MNH HMD2 HMD2 H H 0 24.118 41.251 187.426 +MNH HMD3 HMD3 H H 0 25.446 41.410 186.582 +MNH HAD1 HAD1 H H 0 24.216 42.138 182.622 +MNH HAD2 HAD2 H H 0 24.585 41.063 183.703 +MNH HBD1 HBD1 H H 0 26.656 42.114 184.089 +MNH HBD2 HBD2 H H 0 26.275 43.268 183.066 loop_ _chem_comp_tree.comp_id @@ -99,177 +101,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MNH O2D n/a CGD START -MNH CGD O2D CBD . -MNH O1D CGD . . -MNH CBD CGD CAD . -MNH HBD1 CBD . . -MNH HBD2 CBD . . -MNH CAD CBD C3D . -MNH HAD1 CAD . . -MNH HAD2 CAD . . -MNH C3D CAD C4D . -MNH C2D C3D C1D . -MNH CMD C2D HMD1 . -MNH HMD3 CMD . . -MNH HMD2 CMD . . -MNH HMD1 CMD . . -MNH C1D C2D CHD . -MNH CHD C1D HHD . -MNH HHD CHD . . -MNH C4D C3D ND . -MNH CHA C4D HHA . -MNH HHA CHA . . -MNH ND C4D MN . -MNH MN ND NA . -MNH NB MN C4B . -MNH C4B NB C3B . -MNH C3B C4B C2B . -MNH CAB C3B CBB . -MNH HAB CAB . . -MNH CBB CAB HBB1 . -MNH HBB2 CBB . . -MNH HBB1 CBB . . -MNH C2B C3B C1B . -MNH CMB C2B HMB1 . -MNH HMB3 CMB . . -MNH HMB2 CMB . . -MNH HMB1 CMB . . -MNH C1B C2B CHB . -MNH CHB C1B HHB . -MNH HHB CHB . . -MNH NC MN C4C . -MNH C4C NC C3C . -MNH C3C C4C C2C . -MNH CAC C3C CBC . -MNH HAC CAC . . -MNH CBC CAC HBC1 . -MNH HBC2 CBC . . -MNH HBC1 CBC . . -MNH C2C C3C C1C . -MNH CMC C2C HMC1 . -MNH HMC3 CMC . . -MNH HMC2 CMC . . -MNH HMC1 CMC . . -MNH C1C C2C CHC . -MNH CHC C1C HHC . -MNH HHC CHC . . -MNH NA MN C4A . -MNH C4A NA C3A . -MNH C3A C4A C2A . -MNH CMA C3A HMA1 . -MNH HMA3 CMA . . -MNH HMA2 CMA . . -MNH HMA1 CMA . . -MNH C2A C3A CAA . -MNH C1A C2A . . -MNH CAA C2A CBA . -MNH HAA1 CAA . . -MNH HAA2 CAA . . -MNH CBA CAA CGA . -MNH HBA1 CBA . . -MNH HBA2 CBA . . -MNH CGA CBA O2A . -MNH O1A CGA . . -MNH O2A CGA . END -MNH CHA C1A . ADD -MNH CHB C4A . ADD -MNH CHC C4B . ADD -MNH CHD C4C . ADD -MNH NA C1A . ADD -MNH NB C1B . ADD -MNH NC C1C . ADD -MNH ND C1D . ADD +MNH O2D n/a CGD START +MNH CGD O2D CBD . +MNH O1D CGD . . +MNH CBD CGD CAD . +MNH HBD1 CBD . . +MNH HBD2 CBD . . +MNH CAD CBD C3D . +MNH HAD1 CAD . . +MNH HAD2 CAD . . +MNH C3D CAD C4D . +MNH C2D C3D C1D . +MNH CMD C2D HMD1 . +MNH HMD3 CMD . . +MNH HMD2 CMD . . +MNH HMD1 CMD . . +MNH C1D C2D CHD . +MNH CHD C1D HHD . +MNH HHD CHD . . +MNH C4D C3D ND . +MNH CHA C4D HHA . +MNH HHA CHA . . +MNH ND C4D MN . +MNH MN ND NA . +MNH NB MN C4B . +MNH C4B NB C3B . +MNH C3B C4B C2B . +MNH CAB C3B CBB . +MNH HAB CAB . . +MNH CBB CAB HBB1 . +MNH HBB2 CBB . . +MNH HBB1 CBB . . +MNH C2B C3B C1B . +MNH CMB C2B HMB1 . +MNH HMB3 CMB . . +MNH HMB2 CMB . . +MNH HMB1 CMB . . +MNH C1B C2B CHB . +MNH CHB C1B HHB . +MNH HHB CHB . . +MNH NC MN C4C . +MNH C4C NC C3C . +MNH C3C C4C C2C . +MNH CAC C3C CBC . +MNH HAC CAC . . +MNH CBC CAC HBC1 . +MNH HBC2 CBC . . +MNH HBC1 CBC . . +MNH C2C C3C C1C . +MNH CMC C2C HMC1 . +MNH HMC3 CMC . . +MNH HMC2 CMC . . +MNH HMC1 CMC . . +MNH C1C C2C CHC . +MNH CHC C1C HHC . +MNH HHC CHC . . +MNH NA MN C4A . +MNH C4A NA C3A . +MNH C3A C4A C2A . +MNH CMA C3A HMA1 . +MNH HMA3 CMA . . +MNH HMA2 CMA . . +MNH HMA1 CMA . . +MNH C2A C3A CAA . +MNH C1A C2A . . +MNH CAA C2A CBA . +MNH HAA1 CAA . . +MNH HAA2 CAA . . +MNH CBA CAA CGA . +MNH HBA1 CBA . . +MNH HBA2 CBA . . +MNH CGA CBA O2A . +MNH O1A CGA . . +MNH O2A CGA . END +MNH CHA C1A . ADD +MNH CHB C4A . ADD +MNH CHC C4B . ADD +MNH CHD C4C . ADD +MNH NA C1A . ADD +MNH NB C1B . ADD +MNH NC C1C . ADD +MNH ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MNH CHA C(C[5a]C[5a]N[5a])2(H) +MNH CHB C(C[5a]C[5a]N[5a])2(H) +MNH CHC C(C[5a]C[5a]N[5a])2(H) +MNH CHD C(C[5a]C[5a]N[5a])2(H) +MNH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +MNH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MNH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH CMA C(C[5a]C[5a]2)(H)3 +MNH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +MNH CBA C(CC[5a]HH)(COO)(H)2 +MNH CGA C(CCHH)(O)2 +MNH O1A O(CCO) +MNH O2A O(CCO) +MNH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +MNH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +MNH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +MNH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH CMB C(C[5a]C[5a]2)(H)3 +MNH CAB C(C[5a]C[5a]2)(CHH)(H) +MNH CBB C(CC[5a]H)(H)2 +MNH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +MNH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +MNH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +MNH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH CMC C(C[5a]C[5a]2)(H)3 +MNH CAC C(C[5a]C[5a]2)(CHH)(H) +MNH CBC C(CC[5a]H)(H)2 +MNH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +MNH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MNH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNH CMD C(C[5a]C[5a]2)(H)3 +MNH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +MNH CBD C(CC[5a]HH)(COO)(H)2 +MNH CGD C(CCHH)(O)2 +MNH O1D O(CCO) +MNH O2D O(CCO) +MNH HHA H(CC[5a]2) +MNH HHB H(CC[5a]2) +MNH HHC H(CC[5a]2) +MNH HHD H(CC[5a]2) +MNH HMA1 H(CC[5a]HH) +MNH HMA2 H(CC[5a]HH) +MNH HMA3 H(CC[5a]HH) +MNH HAA1 H(CC[5a]CH) +MNH HAA2 H(CC[5a]CH) +MNH HBA1 H(CCCH) +MNH HBA2 H(CCCH) +MNH HMB1 H(CC[5a]HH) +MNH HMB2 H(CC[5a]HH) +MNH HMB3 H(CC[5a]HH) +MNH HAB H(CC[5a]C) +MNH HBB1 H(CCH) +MNH HBB2 H(CCH) +MNH HMC1 H(CC[5a]HH) +MNH HMC2 H(CC[5a]HH) +MNH HMC3 H(CC[5a]HH) +MNH HAC H(CC[5a]C) +MNH HBC1 H(CCH) +MNH HBC2 H(CCH) +MNH HMD1 H(CC[5a]HH) +MNH HMD2 H(CC[5a]HH) +MNH HMD3 H(CC[5a]HH) +MNH HAD1 H(CC[5a]CH) +MNH HAD2 H(CC[5a]CH) +MNH HBD1 H(CCCH) +MNH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNH NA MN single 2.060 0.020 2.060 0.020 -MNH NB MN single 2.050 0.020 2.050 0.020 -MNH NC MN single 2.060 0.020 2.060 0.020 -MNH MN ND single 2.060 0.020 2.060 0.020 -MNH CHA C1A double 1.483 0.020 1.483 0.020 -MNH CHA C4D single 1.483 0.020 1.483 0.020 -MNH HHA CHA single 1.082 0.013 0.975 0.010 -MNH CHB C4A double 1.483 0.020 1.483 0.020 -MNH CHB C1B single 1.483 0.020 1.483 0.020 -MNH HHB CHB single 1.082 0.013 0.975 0.010 -MNH CHC C4B double 1.483 0.020 1.483 0.020 -MNH CHC C1C single 1.483 0.020 1.483 0.020 -MNH HHC CHC single 1.082 0.013 0.975 0.010 -MNH CHD C4C single 1.483 0.020 1.483 0.020 -MNH CHD C1D double 1.483 0.020 1.483 0.020 -MNH HHD CHD single 1.082 0.013 0.975 0.010 -MNH NA C1A single 1.455 0.020 1.455 0.020 -MNH C4A NA single 1.455 0.020 1.455 0.020 -MNH C1A C2A single 1.490 0.020 1.490 0.020 -MNH C2A C3A double 1.490 0.020 1.490 0.020 -MNH CAA C2A single 1.510 0.020 1.510 0.020 -MNH C3A C4A single 1.490 0.020 1.490 0.020 -MNH CMA C3A single 1.506 0.020 1.506 0.020 -MNH HMA1 CMA single 1.089 0.010 0.989 0.005 -MNH HMA2 CMA single 1.089 0.010 0.989 0.005 -MNH HMA3 CMA single 1.089 0.010 0.989 0.005 -MNH CBA CAA single 1.524 0.020 1.524 0.020 -MNH HAA1 CAA single 1.089 0.010 0.989 0.005 -MNH HAA2 CAA single 1.089 0.010 0.989 0.005 -MNH CGA CBA single 1.510 0.020 1.510 0.020 -MNH HBA1 CBA single 1.089 0.010 0.989 0.005 -MNH HBA2 CBA single 1.089 0.010 0.989 0.005 -MNH O1A CGA deloc 1.250 0.020 1.250 0.020 -MNH O2A CGA deloc 1.250 0.020 1.250 0.020 -MNH NB C1B double 1.337 0.020 1.337 0.020 -MNH C4B NB single 1.337 0.020 1.337 0.020 -MNH C1B C2B single 1.490 0.020 1.490 0.020 -MNH C2B C3B double 1.490 0.020 1.490 0.020 -MNH CMB C2B single 1.506 0.020 1.506 0.020 -MNH C3B C4B single 1.490 0.020 1.490 0.020 -MNH CAB C3B single 1.483 0.020 1.483 0.020 -MNH HMB1 CMB single 1.089 0.010 0.989 0.005 -MNH HMB2 CMB single 1.089 0.010 0.989 0.005 -MNH HMB3 CMB single 1.089 0.010 0.989 0.005 -MNH CBB CAB double 1.320 0.020 1.320 0.020 -MNH HAB CAB single 1.082 0.013 0.975 0.010 -MNH HBB1 CBB single 1.082 0.013 0.975 0.010 -MNH HBB2 CBB single 1.082 0.013 0.975 0.010 -MNH NC C1C single 1.455 0.020 1.455 0.020 -MNH C4C NC single 1.455 0.020 1.455 0.020 -MNH C1C C2C double 1.490 0.020 1.490 0.020 -MNH C2C C3C single 1.490 0.020 1.490 0.020 -MNH CMC C2C single 1.506 0.020 1.506 0.020 -MNH C3C C4C double 1.490 0.020 1.490 0.020 -MNH CAC C3C single 1.483 0.020 1.483 0.020 -MNH HMC1 CMC single 1.089 0.010 0.989 0.005 -MNH HMC2 CMC single 1.089 0.010 0.989 0.005 -MNH HMC3 CMC single 1.089 0.010 0.989 0.005 -MNH CBC CAC double 1.320 0.020 1.320 0.020 -MNH HAC CAC single 1.082 0.013 0.975 0.010 -MNH HBC1 CBC single 1.082 0.013 0.975 0.010 -MNH HBC2 CBC single 1.082 0.013 0.975 0.010 -MNH ND C1D single 1.455 0.020 1.455 0.020 -MNH ND C4D double 1.455 0.020 1.455 0.020 -MNH C1D C2D single 1.490 0.020 1.490 0.020 -MNH C2D C3D double 1.490 0.020 1.490 0.020 -MNH CMD C2D single 1.506 0.020 1.506 0.020 -MNH C4D C3D single 1.490 0.020 1.490 0.020 -MNH C3D CAD single 1.510 0.020 1.510 0.020 -MNH HMD1 CMD single 1.089 0.010 0.989 0.005 -MNH HMD2 CMD single 1.089 0.010 0.989 0.005 -MNH HMD3 CMD single 1.089 0.010 0.989 0.005 -MNH CAD CBD single 1.524 0.020 1.524 0.020 -MNH HAD1 CAD single 1.089 0.010 0.989 0.005 -MNH HAD2 CAD single 1.089 0.010 0.989 0.005 -MNH CBD CGD single 1.510 0.020 1.510 0.020 -MNH HBD1 CBD single 1.089 0.010 0.989 0.005 -MNH HBD2 CBD single 1.089 0.010 0.989 0.005 -MNH O1D CGD deloc 1.250 0.020 1.250 0.020 -MNH CGD O2D deloc 1.250 0.020 1.250 0.020 +MNH MN NA SING n 1.98 0.1 1.98 0.1 +MNH MN NB SING n 1.98 0.1 1.98 0.1 +MNH MN NC SING n 1.98 0.1 1.98 0.1 +MNH MN ND SING n 1.98 0.1 1.98 0.1 +MNH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +MNH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +MNH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +MNH CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +MNH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +MNH CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +MNH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +MNH CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +MNH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +MNH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +MNH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +MNH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +MNH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +MNH C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +MNH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +MNH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +MNH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +MNH CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +MNH CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +MNH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +MNH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +MNH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +MNH C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +MNH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +MNH C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +MNH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +MNH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +MNH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +MNH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +MNH C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +MNH C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +MNH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +MNH C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +MNH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +MNH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +MNH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +MNH ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +MNH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +MNH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +MNH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +MNH C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +MNH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +MNH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +MNH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +MNH CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +MNH CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +MNH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +MNH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +MNH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +MNH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +MNH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +MNH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +MNH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +MNH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +MNH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +MNH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +MNH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +MNH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +MNH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +MNH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +MNH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +MNH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +MNH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +MNH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +358,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MNH O2D CGD O1D 123.000 3.000 -MNH O2D CGD CBD 118.500 3.000 -MNH O1D CGD CBD 118.500 3.000 -MNH CGD CBD HBD1 109.470 3.000 -MNH CGD CBD HBD2 109.470 3.000 -MNH CGD CBD CAD 109.470 3.000 -MNH HBD1 CBD HBD2 107.900 3.000 -MNH HBD1 CBD CAD 109.470 3.000 -MNH HBD2 CBD CAD 109.470 3.000 -MNH CBD CAD HAD1 109.470 3.000 -MNH CBD CAD HAD2 109.470 3.000 -MNH CBD CAD C3D 109.470 3.000 -MNH HAD1 CAD HAD2 107.900 3.000 -MNH HAD1 CAD C3D 109.470 3.000 -MNH HAD2 CAD C3D 109.470 3.000 -MNH CAD C3D C2D 126.000 3.000 -MNH CAD C3D C4D 126.000 3.000 -MNH C2D C3D C4D 108.000 3.000 -MNH C3D C2D CMD 126.000 3.000 -MNH C3D C2D C1D 108.000 3.000 -MNH CMD C2D C1D 126.000 3.000 -MNH C2D CMD HMD3 109.470 3.000 -MNH C2D CMD HMD2 109.470 3.000 -MNH C2D CMD HMD1 109.470 3.000 -MNH HMD3 CMD HMD2 109.470 3.000 -MNH HMD3 CMD HMD1 109.470 3.000 -MNH HMD2 CMD HMD1 109.470 3.000 -MNH C2D C1D CHD 117.000 3.000 -MNH C2D C1D ND 108.000 3.000 -MNH CHD C1D ND 108.000 3.000 -MNH C1D CHD HHD 120.000 3.000 -MNH C1D CHD C4C 120.000 3.000 -MNH HHD CHD C4C 120.000 3.000 -MNH C3D C4D CHA 117.000 3.000 -MNH C3D C4D ND 108.000 3.000 -MNH CHA C4D ND 108.000 3.000 -MNH C4D CHA HHA 120.000 3.000 -MNH C4D CHA C1A 120.000 3.000 -MNH HHA CHA C1A 120.000 3.000 -MNH C4D ND MN 109.500 3.000 -MNH C4D ND C1D 109.500 3.000 -MNH MN ND C1D 109.500 3.000 -MNH ND MN NB 90.000 3.000 -MNH ND MN NC 90.000 3.000 -MNH ND MN NA 90.000 3.000 -MNH NB MN NC 90.000 3.000 -MNH NB MN NA 90.000 3.000 -MNH NC MN NA 90.000 3.000 -MNH MN NB C4B 108.000 3.000 -MNH MN NB C1B 108.000 3.000 -MNH C4B NB C1B 108.000 3.000 -MNH NB C4B C3B 108.000 3.000 -MNH NB C4B CHC 108.000 3.000 -MNH C3B C4B CHC 117.000 3.000 -MNH C4B C3B CAB 117.000 3.000 -MNH C4B C3B C2B 108.000 3.000 -MNH CAB C3B C2B 117.000 3.000 -MNH C3B CAB HAB 120.000 3.000 -MNH C3B CAB CBB 120.000 3.000 -MNH HAB CAB CBB 120.000 3.000 -MNH CAB CBB HBB2 120.000 3.000 -MNH CAB CBB HBB1 120.000 3.000 -MNH HBB2 CBB HBB1 120.000 3.000 -MNH C3B C2B CMB 126.000 3.000 -MNH C3B C2B C1B 108.000 3.000 -MNH CMB C2B C1B 126.000 3.000 -MNH C2B CMB HMB3 109.470 3.000 -MNH C2B CMB HMB2 109.470 3.000 -MNH C2B CMB HMB1 109.470 3.000 -MNH HMB3 CMB HMB2 109.470 3.000 -MNH HMB3 CMB HMB1 109.470 3.000 -MNH HMB2 CMB HMB1 109.470 3.000 -MNH C2B C1B CHB 117.000 3.000 -MNH C2B C1B NB 108.000 3.000 -MNH CHB C1B NB 108.000 3.000 -MNH C1B CHB HHB 120.000 3.000 -MNH C1B CHB C4A 120.000 3.000 -MNH HHB CHB C4A 120.000 3.000 -MNH MN NC C4C 109.500 3.000 -MNH MN NC C1C 109.500 3.000 -MNH C4C NC C1C 109.500 3.000 -MNH NC C4C C3C 108.000 3.000 -MNH NC C4C CHD 108.000 3.000 -MNH C3C C4C CHD 117.000 3.000 -MNH C4C C3C CAC 117.000 3.000 -MNH C4C C3C C2C 108.000 3.000 -MNH CAC C3C C2C 117.000 3.000 -MNH C3C CAC HAC 120.000 3.000 -MNH C3C CAC CBC 120.000 3.000 -MNH HAC CAC CBC 120.000 3.000 -MNH CAC CBC HBC2 120.000 3.000 -MNH CAC CBC HBC1 120.000 3.000 -MNH HBC2 CBC HBC1 120.000 3.000 -MNH C3C C2C CMC 126.000 3.000 -MNH C3C C2C C1C 108.000 3.000 -MNH CMC C2C C1C 126.000 3.000 -MNH C2C CMC HMC3 109.470 3.000 -MNH C2C CMC HMC2 109.470 3.000 -MNH C2C CMC HMC1 109.470 3.000 -MNH HMC3 CMC HMC2 109.470 3.000 -MNH HMC3 CMC HMC1 109.470 3.000 -MNH HMC2 CMC HMC1 109.470 3.000 -MNH C2C C1C CHC 117.000 3.000 -MNH C2C C1C NC 108.000 3.000 -MNH CHC C1C NC 108.000 3.000 -MNH C1C CHC HHC 120.000 3.000 -MNH C1C CHC C4B 120.000 3.000 -MNH HHC CHC C4B 120.000 3.000 -MNH MN NA C4A 109.500 3.000 -MNH MN NA C1A 109.500 3.000 -MNH C4A NA C1A 109.500 3.000 -MNH NA C4A C3A 108.000 3.000 -MNH NA C4A CHB 108.000 3.000 -MNH C3A C4A CHB 117.000 3.000 -MNH C4A C3A CMA 126.000 3.000 -MNH C4A C3A C2A 108.000 3.000 -MNH CMA C3A C2A 126.000 3.000 -MNH C3A CMA HMA3 109.470 3.000 -MNH C3A CMA HMA2 109.470 3.000 -MNH C3A CMA HMA1 109.470 3.000 -MNH HMA3 CMA HMA2 109.470 3.000 -MNH HMA3 CMA HMA1 109.470 3.000 -MNH HMA2 CMA HMA1 109.470 3.000 -MNH C3A C2A C1A 108.000 3.000 -MNH C3A C2A CAA 126.000 3.000 -MNH C1A C2A CAA 126.000 3.000 -MNH C2A C1A CHA 117.000 3.000 -MNH C2A C1A NA 108.000 3.000 -MNH CHA C1A NA 108.000 3.000 -MNH C2A CAA HAA1 109.470 3.000 -MNH C2A CAA HAA2 109.470 3.000 -MNH C2A CAA CBA 109.470 3.000 -MNH HAA1 CAA HAA2 107.900 3.000 -MNH HAA1 CAA CBA 109.470 3.000 -MNH HAA2 CAA CBA 109.470 3.000 -MNH CAA CBA HBA1 109.470 3.000 -MNH CAA CBA HBA2 109.470 3.000 -MNH CAA CBA CGA 109.470 3.000 -MNH HBA1 CBA HBA2 107.900 3.000 -MNH HBA1 CBA CGA 109.470 3.000 -MNH HBA2 CBA CGA 109.470 3.000 -MNH CBA CGA O1A 118.500 3.000 -MNH CBA CGA O2A 118.500 3.000 -MNH O1A CGA O2A 123.000 3.000 +MNH C1A CHA C4D 124.237 3.00 +MNH C1A CHA HHA 117.882 3.00 +MNH C4D CHA HHA 117.882 3.00 +MNH C4A CHB C1B 124.237 3.00 +MNH C4A CHB HHB 117.882 3.00 +MNH C1B CHB HHB 117.882 3.00 +MNH C4B CHC C1C 124.237 3.00 +MNH C4B CHC HHC 117.882 3.00 +MNH C1C CHC HHC 117.882 3.00 +MNH C4C CHD C1D 124.237 3.00 +MNH C4C CHD HHD 117.882 3.00 +MNH C1D CHD HHD 117.882 3.00 +MNH C1A NA C4A 105.249 3.00 +MNH CHA C1A NA 122.751 3.00 +MNH CHA C1A C2A 128.506 3.00 +MNH NA C1A C2A 108.743 1.50 +MNH C1A C2A C3A 108.632 3.00 +MNH C1A C2A CAA 125.377 3.00 +MNH C3A C2A CAA 125.990 1.50 +MNH C2A C3A C4A 108.632 3.00 +MNH C2A C3A CMA 124.744 3.00 +MNH C4A C3A CMA 126.624 1.50 +MNH CHB C4A NA 122.751 3.00 +MNH CHB C4A C3A 128.506 3.00 +MNH NA C4A C3A 108.743 1.50 +MNH C3A CMA HMA1 109.572 1.50 +MNH C3A CMA HMA2 109.572 1.50 +MNH C3A CMA HMA3 109.572 1.50 +MNH HMA1 CMA HMA2 109.322 1.87 +MNH HMA1 CMA HMA3 109.322 1.87 +MNH HMA2 CMA HMA3 109.322 1.87 +MNH C2A CAA CBA 113.932 3.00 +MNH C2A CAA HAA1 109.001 1.50 +MNH C2A CAA HAA2 109.001 1.50 +MNH CBA CAA HAA1 108.631 1.50 +MNH CBA CAA HAA2 108.631 1.50 +MNH HAA1 CAA HAA2 107.419 2.31 +MNH CAA CBA CGA 114.716 3.00 +MNH CAA CBA HBA1 108.790 1.50 +MNH CAA CBA HBA2 108.790 1.50 +MNH CGA CBA HBA1 108.586 1.50 +MNH CGA CBA HBA2 108.586 1.50 +MNH HBA1 CBA HBA2 107.505 1.50 +MNH CBA CGA O1A 117.968 3.00 +MNH CBA CGA O2A 117.968 3.00 +MNH O1A CGA O2A 124.063 1.82 +MNH C1B NB C4B 105.796 3.00 +MNH CHB C1B NB 122.477 3.00 +MNH CHB C1B C2B 128.232 3.00 +MNH NB C1B C2B 109.291 1.50 +MNH C1B C2B C3B 108.186 3.00 +MNH C1B C2B CMB 126.778 1.50 +MNH C3B C2B CMB 125.036 3.00 +MNH C2B C3B C4B 107.432 3.00 +MNH C2B C3B CAB 125.770 3.00 +MNH C4B C3B CAB 126.798 3.00 +MNH CHC C4B NB 121.757 3.00 +MNH CHC C4B C3B 128.949 3.00 +MNH NB C4B C3B 109.294 2.29 +MNH C2B CMB HMB1 109.572 1.50 +MNH C2B CMB HMB2 109.572 1.50 +MNH C2B CMB HMB3 109.572 1.50 +MNH HMB1 CMB HMB2 109.322 1.87 +MNH HMB1 CMB HMB3 109.322 1.87 +MNH HMB2 CMB HMB3 109.322 1.87 +MNH C3B CAB CBB 127.109 3.00 +MNH C3B CAB HAB 116.019 1.61 +MNH CBB CAB HAB 116.872 2.59 +MNH CAB CBB HBB1 119.970 1.50 +MNH CAB CBB HBB2 119.970 1.50 +MNH HBB1 CBB HBB2 120.061 1.50 +MNH C1C NC C4C 105.796 3.00 +MNH CHC C1C NC 122.477 3.00 +MNH CHC C1C C2C 128.232 3.00 +MNH NC C1C C2C 109.291 1.50 +MNH C1C C2C C3C 108.186 3.00 +MNH C1C C2C CMC 126.778 1.50 +MNH C3C C2C CMC 125.036 3.00 +MNH C2C C3C C4C 107.432 3.00 +MNH C2C C3C CAC 125.770 3.00 +MNH C4C C3C CAC 126.798 3.00 +MNH CHD C4C NC 121.757 3.00 +MNH CHD C4C C3C 128.949 3.00 +MNH NC C4C C3C 109.294 2.29 +MNH C2C CMC HMC1 109.572 1.50 +MNH C2C CMC HMC2 109.572 1.50 +MNH C2C CMC HMC3 109.572 1.50 +MNH HMC1 CMC HMC2 109.322 1.87 +MNH HMC1 CMC HMC3 109.322 1.87 +MNH HMC2 CMC HMC3 109.322 1.87 +MNH C3C CAC CBC 127.109 3.00 +MNH C3C CAC HAC 116.019 1.61 +MNH CBC CAC HAC 116.872 2.59 +MNH CAC CBC HBC1 119.970 1.50 +MNH CAC CBC HBC2 119.970 1.50 +MNH HBC1 CBC HBC2 120.061 1.50 +MNH C1D ND C4D 105.249 3.00 +MNH CHD C1D ND 122.751 3.00 +MNH CHD C1D C2D 128.506 3.00 +MNH ND C1D C2D 108.743 1.50 +MNH C1D C2D C3D 108.632 3.00 +MNH C1D C2D CMD 126.624 1.50 +MNH C3D C2D CMD 124.744 3.00 +MNH C2D C3D C4D 108.632 3.00 +MNH C2D C3D CAD 125.990 1.50 +MNH C4D C3D CAD 125.377 3.00 +MNH CHA C4D ND 122.751 3.00 +MNH CHA C4D C3D 128.506 3.00 +MNH ND C4D C3D 108.743 1.50 +MNH C2D CMD HMD1 109.572 1.50 +MNH C2D CMD HMD2 109.572 1.50 +MNH C2D CMD HMD3 109.572 1.50 +MNH HMD1 CMD HMD2 109.322 1.87 +MNH HMD1 CMD HMD3 109.322 1.87 +MNH HMD2 CMD HMD3 109.322 1.87 +MNH C3D CAD CBD 113.932 3.00 +MNH C3D CAD HAD1 109.001 1.50 +MNH C3D CAD HAD2 109.001 1.50 +MNH CBD CAD HAD1 108.631 1.50 +MNH CBD CAD HAD2 108.631 1.50 +MNH HAD1 CAD HAD2 107.419 2.31 +MNH CAD CBD CGD 114.716 3.00 +MNH CAD CBD HBD1 108.790 1.50 +MNH CAD CBD HBD2 108.790 1.50 +MNH CGD CBD HBD1 108.586 1.50 +MNH CGD CBD HBD2 108.586 1.50 +MNH HBD1 CBD HBD2 107.505 1.50 +MNH CBD CGD O1D 117.968 3.00 +MNH CBD CGD O2D 117.968 3.00 +MNH O1D CGD O2D 124.063 1.82 +MNH NB MN NA 90.0 5.0 +MNH NB MN ND 180.0 5.0 +MNH NB MN NC 90.0 5.0 +MNH NA MN ND 90.0 5.0 +MNH NA MN NC 180.0 5.0 +MNH ND MN NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,138 +505,194 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNH var_1 O2D CGD CBD CAD 139.221 20.000 3 -MNH var_2 CGD CBD CAD C3D -167.884 20.000 3 -MNH var_3 CBD CAD C3D C4D 93.036 20.000 2 -MNH CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -MNH var_4 C3D C2D CMD HMD1 -153.366 20.000 1 -MNH CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -MNH var_5 C2D C1D CHD C4C 163.631 20.000 1 -MNH var_6 C1D CHD C4C NC 12.266 20.000 1 -MNH CONST_3 CAD C3D C4D ND 180.000 0.000 0 -MNH var_7 C3D C4D CHA C1A -174.267 20.000 1 -MNH var_8 C4D CHA C1A C2A 179.969 20.000 1 -MNH CONST_4 C3D C4D ND MN 0.000 0.000 0 -MNH CONST_5 C4D ND C1D C2D 3.239 0.000 0 -MNH var_9 C4D ND MN NA -18.009 20.000 1 -MNH var_10 ND MN NB C4B -94.334 20.000 1 -MNH CONST_6 MN NB C1B C2B 167.460 0.000 0 -MNH CONST_7 MN NB C4B C3B -169.199 0.000 0 -MNH CONST_8 NB C4B C3B C2B 0.000 0.000 0 -MNH var_11 C4B C3B CAB CBB 137.272 20.000 1 -MNH CONST_9 C3B CAB CBB HBB1 -0.016 0.000 0 -MNH CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -MNH var_12 C3B C2B CMB HMB1 -89.247 20.000 1 -MNH CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -MNH var_13 C2B C1B CHB C4A 177.726 20.000 1 -MNH var_14 C1B CHB C4A NA 5.864 20.000 1 -MNH var_15 ND MN NC C4C -19.721 20.000 1 -MNH CONST_12 MN NC C1C C2C 0.000 0.000 0 -MNH CONST_13 MN NC C4C C3C 0.000 0.000 0 -MNH CONST_14 NC C4C C3C C2C 0.000 0.000 0 -MNH var_16 C4C C3C CAC CBC 64.176 20.000 1 -MNH CONST_15 C3C CAC CBC HBC1 -0.008 0.000 0 -MNH CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -MNH var_17 C3C C2C CMC HMC1 -70.276 20.000 1 -MNH CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -MNH var_18 C2C C1C CHC C4B 178.047 20.000 1 -MNH var_19 C1C CHC C4B NB 4.136 20.000 1 -MNH var_20 ND MN NA C4A -175.829 20.000 1 -MNH CONST_18 MN NA C1A C2A 0.000 0.000 0 -MNH CONST_19 MN NA C4A C3A 0.000 0.000 0 -MNH CONST_20 NA C4A C3A C2A 0.000 0.000 0 -MNH var_21 C4A C3A CMA HMA1 -88.206 20.000 1 -MNH CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -MNH CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -MNH var_22 C3A C2A CAA CBA -83.023 20.000 2 -MNH var_23 C2A CAA CBA CGA 166.161 20.000 3 -MNH var_24 CAA CBA CGA O2A -170.192 20.000 3 +MNH sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +MNH sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +MNH sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +MNH sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +MNH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +MNH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +MNH const_15 C2B C1B NB C4B 0.000 0.0 1 +MNH const_91 C3B C4B NB C1B 0.000 0.0 1 +MNH const_17 NB C1B C2B C3B 0.000 0.0 1 +MNH const_20 CHB C1B C2B CMB 0.000 0.0 1 +MNH const_21 C1B C2B C3B C4B 0.000 0.0 1 +MNH const_24 CMB C2B C3B CAB 0.000 0.0 1 +MNH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +MNH const_25 C2B C3B C4B NB 0.000 0.0 1 +MNH const_28 CAB C3B C4B CHC 0.000 0.0 1 +MNH sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +MNH sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +MNH sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +MNH sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +MNH sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +MNH sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +MNH sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +MNH sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +MNH const_29 C2C C1C NC C4C 0.000 0.0 1 +MNH const_101 C3C C4C NC C1C 0.000 0.0 1 +MNH const_31 NC C1C C2C C3C 0.000 0.0 1 +MNH const_34 CHC C1C C2C CMC 0.000 0.0 1 +MNH const_35 C1C C2C C3C C4C 0.000 0.0 1 +MNH const_38 CMC C2C C3C CAC 0.000 0.0 1 +MNH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +MNH const_39 C2C C3C C4C NC 0.000 0.0 1 +MNH const_42 CAC C3C C4C CHD 0.000 0.0 1 +MNH sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +MNH sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +MNH sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +MNH sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +MNH sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +MNH sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +MNH sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +MNH sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +MNH const_43 C2D C1D ND C4D 0.000 0.0 1 +MNH const_111 C3D C4D ND C1D 0.000 0.0 1 +MNH const_45 ND C1D C2D C3D 0.000 0.0 1 +MNH const_48 CHD C1D C2D CMD 0.000 0.0 1 +MNH const_49 C1D C2D C3D C4D 0.000 0.0 1 +MNH const_52 CMD C2D C3D CAD 0.000 0.0 1 +MNH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +MNH const_53 C2D C3D C4D ND 0.000 0.0 1 +MNH const_56 CAD C3D C4D CHA 0.000 0.0 1 +MNH sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +MNH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +MNH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +MNH sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +MNH sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +MNH sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +MNH sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +MNH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +MNH const_89 C3A C4A NA C1A 0.000 0.0 1 +MNH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +MNH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +MNH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +MNH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +MNH const_10 CAA C2A C3A CMA 0.000 0.0 1 +MNH const_11 C2A C3A C4A NA 0.000 0.0 1 +MNH const_14 CMA C3A C4A CHB 0.000 0.0 1 +MNH sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MNH plan-1 CHA 0.020 -MNH plan-1 C1A 0.020 -MNH plan-1 C4D 0.020 -MNH plan-1 HHA 0.020 -MNH plan-2 CHB 0.020 -MNH plan-2 C4A 0.020 -MNH plan-2 C1B 0.020 -MNH plan-2 HHB 0.020 -MNH plan-3 CHC 0.020 -MNH plan-3 C4B 0.020 -MNH plan-3 C1C 0.020 -MNH plan-3 HHC 0.020 -MNH plan-4 CHD 0.020 -MNH plan-4 C4C 0.020 -MNH plan-4 C1D 0.020 -MNH plan-4 HHD 0.020 -MNH plan-5 C1A 0.020 -MNH plan-5 CHA 0.020 -MNH plan-5 NA 0.020 -MNH plan-5 C2A 0.020 -MNH plan-5 C3A 0.020 -MNH plan-5 C4A 0.020 -MNH plan-5 CAA 0.020 -MNH plan-5 CMA 0.020 -MNH plan-5 CHB 0.020 -MNH plan-5 HHA 0.020 -MNH plan-5 HHB 0.020 -MNH plan-6 CGA 0.020 -MNH plan-6 CBA 0.020 -MNH plan-6 O1A 0.020 -MNH plan-6 O2A 0.020 -MNH plan-7 NB 0.020 -MNH plan-7 MN 0.020 -MNH plan-7 C1B 0.020 -MNH plan-7 C4B 0.020 -MNH plan-7 C2B 0.020 -MNH plan-7 C3B 0.020 -MNH plan-7 CHB 0.020 -MNH plan-7 CMB 0.020 -MNH plan-7 CAB 0.020 -MNH plan-7 CHC 0.020 -MNH plan-7 HHB 0.020 -MNH plan-7 HAB 0.020 -MNH plan-7 HHC 0.020 -MNH plan-8 CAB 0.020 -MNH plan-8 C3B 0.020 -MNH plan-8 CBB 0.020 -MNH plan-8 HAB 0.020 -MNH plan-8 HBB1 0.020 -MNH plan-8 HBB2 0.020 -MNH plan-9 C1C 0.020 -MNH plan-9 CHC 0.020 -MNH plan-9 NC 0.020 -MNH plan-9 C2C 0.020 -MNH plan-9 C3C 0.020 -MNH plan-9 C4C 0.020 -MNH plan-9 CMC 0.020 -MNH plan-9 CAC 0.020 -MNH plan-9 CHD 0.020 -MNH plan-9 HHC 0.020 -MNH plan-9 HAC 0.020 -MNH plan-9 HHD 0.020 -MNH plan-10 CAC 0.020 -MNH plan-10 C3C 0.020 -MNH plan-10 CBC 0.020 -MNH plan-10 HAC 0.020 -MNH plan-10 HBC1 0.020 -MNH plan-10 HBC2 0.020 -MNH plan-11 C1D 0.020 -MNH plan-11 CHD 0.020 -MNH plan-11 ND 0.020 -MNH plan-11 C2D 0.020 -MNH plan-11 C3D 0.020 -MNH plan-11 C4D 0.020 -MNH plan-11 CMD 0.020 -MNH plan-11 CAD 0.020 -MNH plan-11 CHA 0.020 -MNH plan-11 HHD 0.020 -MNH plan-11 HHA 0.020 -MNH plan-12 CGD 0.020 -MNH plan-12 CBD 0.020 -MNH plan-12 O1D 0.020 -MNH plan-12 O2D 0.020 +MNH plan-1 C1B 0.020 +MNH plan-1 C2B 0.020 +MNH plan-1 C3B 0.020 +MNH plan-1 C4B 0.020 +MNH plan-1 CAB 0.020 +MNH plan-1 CHB 0.020 +MNH plan-1 CHC 0.020 +MNH plan-1 CMB 0.020 +MNH plan-1 NB 0.020 +MNH plan-2 C1C 0.020 +MNH plan-2 C2C 0.020 +MNH plan-2 C3C 0.020 +MNH plan-2 C4C 0.020 +MNH plan-2 CAC 0.020 +MNH plan-2 CHC 0.020 +MNH plan-2 CHD 0.020 +MNH plan-2 CMC 0.020 +MNH plan-2 NC 0.020 +MNH plan-3 C1D 0.020 +MNH plan-3 C2D 0.020 +MNH plan-3 C3D 0.020 +MNH plan-3 C4D 0.020 +MNH plan-3 CAD 0.020 +MNH plan-3 CHA 0.020 +MNH plan-3 CHD 0.020 +MNH plan-3 CMD 0.020 +MNH plan-3 ND 0.020 +MNH plan-4 C1A 0.020 +MNH plan-4 C2A 0.020 +MNH plan-4 C3A 0.020 +MNH plan-4 C4A 0.020 +MNH plan-4 CAA 0.020 +MNH plan-4 CHA 0.020 +MNH plan-4 CHB 0.020 +MNH plan-4 CMA 0.020 +MNH plan-4 NA 0.020 +MNH plan-5 C1A 0.020 +MNH plan-5 C4D 0.020 +MNH plan-5 CHA 0.020 +MNH plan-5 HHA 0.020 +MNH plan-6 C1B 0.020 +MNH plan-6 C4A 0.020 +MNH plan-6 CHB 0.020 +MNH plan-6 HHB 0.020 +MNH plan-7 C1C 0.020 +MNH plan-7 C4B 0.020 +MNH plan-7 CHC 0.020 +MNH plan-7 HHC 0.020 +MNH plan-8 C1D 0.020 +MNH plan-8 C4C 0.020 +MNH plan-8 CHD 0.020 +MNH plan-8 HHD 0.020 +MNH plan-9 CBA 0.020 +MNH plan-9 CGA 0.020 +MNH plan-9 O1A 0.020 +MNH plan-9 O2A 0.020 +MNH plan-10 C3B 0.020 +MNH plan-10 CAB 0.020 +MNH plan-10 CBB 0.020 +MNH plan-10 HAB 0.020 +MNH plan-11 CAB 0.020 +MNH plan-11 CBB 0.020 +MNH plan-11 HBB1 0.020 +MNH plan-11 HBB2 0.020 +MNH plan-12 C3C 0.020 +MNH plan-12 CAC 0.020 +MNH plan-12 CBC 0.020 +MNH plan-12 HAC 0.020 +MNH plan-13 CAC 0.020 +MNH plan-13 CBC 0.020 +MNH plan-13 HBC1 0.020 +MNH plan-13 HBC2 0.020 +MNH plan-14 CBD 0.020 +MNH plan-14 CGD 0.020 +MNH plan-14 O1D 0.020 +MNH plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MNH ring-1 NB YES +MNH ring-1 C1B YES +MNH ring-1 C2B YES +MNH ring-1 C3B YES +MNH ring-1 C4B YES +MNH ring-2 NC YES +MNH ring-2 C1C YES +MNH ring-2 C2C YES +MNH ring-2 C3C YES +MNH ring-2 C4C YES +MNH ring-3 ND YES +MNH ring-3 C1D YES +MNH ring-3 C2D YES +MNH ring-3 C3D YES +MNH ring-3 C4D YES +MNH ring-4 NA YES +MNH ring-4 C1A YES +MNH ring-4 C2A YES +MNH ring-4 C3A YES +MNH ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MNH acedrg 287 "dictionary generator" +MNH acedrg_database 12 "data source" +MNH rdkit 2019.09.1 "Chemoinformatics tool" +MNH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MNH servalcat 0.4.62 'optimization tool' diff --git a/m/MNQ.cif b/m/MNQ.cif index 82570dd2e8..0befaf0164 100644 --- a/m/MNQ.cif +++ b/m/MNQ.cif @@ -7,52 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MNQ MNQ 'M-NITROPHENYL AMINOETHYLDIPHOSPHATE ' NON-POLYMER 34 25 . +MNQ MNQ "M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_MNQ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNQ O3B O O 0.000 43.980 53.888 18.053 -MNQ N3 N N 1.000 43.057 54.543 18.751 -MNQ O3A O O -1.000 41.841 54.354 18.477 -MNQ C3 C CR6 0.000 43.414 55.383 19.853 -MNQ C4 C CR16 0.000 44.731 55.770 20.280 -MNQ H4 H H 0.000 45.607 55.455 19.726 -MNQ C5 C CR16 0.000 44.853 56.530 21.379 -MNQ H5 H H 0.000 45.833 56.679 21.816 -MNQ C6 C CR16 0.000 43.684 57.164 22.001 -MNQ H6 H H 0.000 43.788 57.924 22.765 -MNQ C2 C CR16 0.000 42.312 55.909 20.457 -MNQ H2 H H 0.000 41.333 55.671 20.060 -MNQ C1 C CR6 0.000 42.402 56.727 21.547 -MNQ NA3 N NH1 0.000 41.155 57.221 22.001 -MNQ HNA1 H H 0.000 40.985 57.913 22.717 -MNQ CA2 C CH2 0.000 40.138 56.478 21.170 -MNQ HA21 H H 0.000 40.324 55.417 21.348 -MNQ HA22 H H 0.000 40.369 56.717 20.130 -MNQ CA1 C CH2 0.000 38.692 56.790 21.449 -MNQ HA11 H H 0.000 38.593 57.775 21.909 -MNQ HA12 H H 0.000 38.256 56.037 22.109 -MNQ OE2 O O2 0.000 38.014 56.778 20.201 -MNQ PA P P 0.000 36.668 57.540 20.019 -MNQ OA1 O OP -0.500 36.267 57.290 18.613 -MNQ OA2 O OP -0.500 36.711 58.978 20.381 -MNQ OA3 O O2 0.000 35.683 56.785 20.991 -MNQ PB P P 0.000 34.075 56.799 21.034 -MNQ OB1 O OP -0.500 33.561 55.416 20.885 -MNQ OB2 O OP -0.500 33.628 57.774 20.010 -MNQ OB3 O O2 0.000 33.744 57.405 22.488 -MNQ BE BE BE -1.000 32.582 58.344 23.079 -MNQ F1 F F 0.000 31.343 57.502 23.326 -MNQ F2 F F 0.000 32.265 59.375 21.971 -MNQ F3 F F 0.000 33.200 59.052 24.339 +MNQ BE BE BE BE 4.00 32.646 58.744 23.336 +MNQ F1 F1 F F -1 31.779 57.458 23.300 +MNQ F2 F2 F F -1 32.285 59.649 22.130 +MNQ F3 F3 F F -1 32.358 59.512 24.650 +MNQ PB PB P P 0 34.546 57.509 22.064 +MNQ OB1 OB1 O O 0 35.070 56.135 22.432 +MNQ OB2 OB2 O OP -1 33.397 57.449 21.076 +MNQ OB3 OB3 O OP -1 34.231 58.359 23.280 +MNQ OA3 OA3 O O2 0 35.758 58.259 21.294 +MNQ PA PA P P 0 36.649 57.849 20.028 +MNQ OA1 OA1 O OP -1 35.743 57.377 18.951 +MNQ OA2 OA2 O O 0 37.584 58.958 19.705 +MNQ OE2 OE2 O O2 0 37.445 56.584 20.588 +MNQ NA3 NA3 N NH1 0 40.831 56.124 21.916 +MNQ CA2 CA2 C CH2 0 39.550 55.719 21.340 +MNQ CA1 CA1 C CH2 0 38.423 56.684 21.627 +MNQ C1 C1 C CR6 0 42.086 55.988 21.340 +MNQ C6 C6 C CR16 0 43.148 55.865 22.234 +MNQ C5 C5 C CR16 0 44.441 55.706 21.773 +MNQ C4 C4 C CR16 0 44.716 55.650 20.422 +MNQ C3 C3 C CR6 0 43.660 55.757 19.545 +MNQ C2 C2 C CR16 0 42.354 55.909 19.967 +MNQ N3 N3 N NH0 1 43.926 55.701 18.106 +MNQ O3A O3A O OC -1 43.734 54.645 17.523 +MNQ O3B O3B O O 0 44.329 56.714 17.552 +MNQ HNA1 HNA1 H H 0 40.811 56.382 22.758 +MNQ HA21 HA21 H H 0 39.306 54.837 21.702 +MNQ HA22 HA22 H H 0 39.638 55.623 20.366 +MNQ HA11 HA11 H H 0 38.008 56.460 22.491 +MNQ HA12 HA12 H H 0 38.775 57.601 21.670 +MNQ H6 H6 H H 0 42.987 55.900 23.161 +MNQ H5 H5 H H 0 45.150 55.634 22.395 +MNQ H4 H4 H H 0 45.600 55.541 20.114 +MNQ H2 H2 H H 0 41.660 55.990 19.335 loop_ _chem_comp_tree.comp_id @@ -60,85 +62,124 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MNQ O3B n/a N3 START -MNQ N3 O3B C3 . -MNQ O3A N3 . . -MNQ C3 N3 C2 . -MNQ C4 C3 C5 . -MNQ H4 C4 . . -MNQ C5 C4 C6 . -MNQ H5 C5 . . -MNQ C6 C5 H6 . -MNQ H6 C6 . . -MNQ C2 C3 C1 . -MNQ H2 C2 . . -MNQ C1 C2 NA3 . -MNQ NA3 C1 CA2 . -MNQ HNA1 NA3 . . -MNQ CA2 NA3 CA1 . -MNQ HA21 CA2 . . -MNQ HA22 CA2 . . -MNQ CA1 CA2 OE2 . -MNQ HA11 CA1 . . -MNQ HA12 CA1 . . -MNQ OE2 CA1 PA . -MNQ PA OE2 OA3 . -MNQ OA1 PA . . -MNQ OA2 PA . . -MNQ OA3 PA PB . -MNQ PB OA3 OB3 . -MNQ OB1 PB . . -MNQ OB2 PB . . -MNQ OB3 PB BE . -MNQ BE OB3 F3 . -MNQ F1 BE . . -MNQ F2 BE . . -MNQ F3 BE . END -MNQ C1 C6 . ADD +MNQ O3B n/a N3 START +MNQ N3 O3B C3 . +MNQ O3A N3 . . +MNQ C3 N3 C2 . +MNQ C4 C3 C5 . +MNQ H4 C4 . . +MNQ C5 C4 C6 . +MNQ H5 C5 . . +MNQ C6 C5 H6 . +MNQ H6 C6 . . +MNQ C2 C3 C1 . +MNQ H2 C2 . . +MNQ C1 C2 NA3 . +MNQ NA3 C1 CA2 . +MNQ HNA1 NA3 . . +MNQ CA2 NA3 CA1 . +MNQ HA21 CA2 . . +MNQ HA22 CA2 . . +MNQ CA1 CA2 OE2 . +MNQ HA11 CA1 . . +MNQ HA12 CA1 . . +MNQ OE2 CA1 PA . +MNQ PA OE2 OA3 . +MNQ OA1 PA . . +MNQ OA2 PA . . +MNQ OA3 PA PB . +MNQ PB OA3 OB3 . +MNQ OB1 PB . . +MNQ OB2 PB . . +MNQ OB3 PB BE . +MNQ BE OB3 F3 . +MNQ F1 BE . . +MNQ F2 BE . . +MNQ F3 BE . END +MNQ C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MNQ F1 F +MNQ F2 F +MNQ F3 F +MNQ PB P(OP)(O)3 +MNQ OB1 O(PO3) +MNQ OB2 O(PO3) +MNQ OB3 O(PO3) +MNQ OA3 O(PO3)2 +MNQ PA P(OC)(OP)(O)2 +MNQ OA1 O(PO3) +MNQ OA2 O(PO3) +MNQ OE2 O(CCHH)(PO3) +MNQ NA3 N(C[6a]C[6a]2)(CCHH)(H) +MNQ CA2 C(NC[6a]H)(CHHO)(H)2 +MNQ CA1 C(CHHN)(OP)(H)2 +MNQ C1 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,1|H<1>,1|N<3>} +MNQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +MNQ C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|N<3>} +MNQ C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +MNQ C3 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|N<3>} +MNQ C2 C[6a](C[6a]C[6a]N)2(H){1|C<3>,2|H<1>} +MNQ N3 N(C[6a]C[6a]2)(O)2 +MNQ O3A O(NC[6a]O) +MNQ O3B O(NC[6a]O) +MNQ HNA1 H(NC[6a]C) +MNQ HA21 H(CCHN) +MNQ HA22 H(CCHN) +MNQ HA11 H(CCHO) +MNQ HA12 H(CCHO) +MNQ H6 H(C[6a]C[6a]2) +MNQ H5 H(C[6a]C[6a]2) +MNQ H4 H(C[6a]C[6a]2) +MNQ H2 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNQ F1 BE single 1.765 0.020 1.765 0.020 -MNQ F2 BE single 1.765 0.020 1.765 0.020 -MNQ F3 BE single 1.765 0.020 1.765 0.020 -MNQ BE OB3 single 1.750 0.020 1.750 0.020 -MNQ OB1 PB deloc 1.510 0.020 1.510 0.020 -MNQ OB2 PB deloc 1.510 0.020 1.510 0.020 -MNQ OB3 PB single 1.610 0.020 1.610 0.020 -MNQ PB OA3 single 1.610 0.020 1.610 0.020 -MNQ OA3 PA single 1.610 0.020 1.610 0.020 -MNQ OA1 PA deloc 1.510 0.020 1.510 0.020 -MNQ OA2 PA deloc 1.510 0.020 1.510 0.020 -MNQ PA OE2 single 1.610 0.020 1.610 0.020 -MNQ OE2 CA1 single 1.426 0.020 1.426 0.020 -MNQ CA2 NA3 single 1.450 0.020 1.450 0.020 -MNQ NA3 C1 single 1.350 0.020 1.350 0.020 -MNQ HNA1 NA3 single 1.016 0.010 0.899 0.007 -MNQ CA1 CA2 single 1.524 0.020 1.524 0.020 -MNQ HA21 CA2 single 1.089 0.010 0.989 0.005 -MNQ HA22 CA2 single 1.089 0.010 0.989 0.005 -MNQ HA11 CA1 single 1.089 0.010 0.989 0.005 -MNQ HA12 CA1 single 1.089 0.010 0.989 0.005 -MNQ C1 C6 double 1.390 0.020 1.390 0.020 -MNQ C1 C2 single 1.390 0.020 1.390 0.020 -MNQ C6 C5 single 1.390 0.020 1.390 0.020 -MNQ H6 C6 single 1.082 0.013 0.975 0.010 -MNQ C5 C4 double 1.390 0.020 1.390 0.020 -MNQ H5 C5 single 1.082 0.013 0.975 0.010 -MNQ C4 C3 single 1.390 0.020 1.390 0.020 -MNQ H4 C4 single 1.082 0.013 0.975 0.010 -MNQ C2 C3 double 1.390 0.020 1.390 0.020 -MNQ C3 N3 single 1.400 0.020 1.400 0.020 -MNQ H2 C2 single 1.082 0.013 0.975 0.010 -MNQ O3A N3 single 1.400 0.020 1.400 0.020 -MNQ N3 O3B double 1.220 0.020 1.220 0.020 +MNQ BE F1 SING n 1.55 0.03 1.55 0.03 +MNQ BE F2 SING n 1.55 0.03 1.55 0.03 +MNQ BE F3 SING n 1.55 0.03 1.55 0.03 +MNQ BE OB3 SING n 1.63 0.03 1.63 0.03 +MNQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +MNQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +MNQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +MNQ PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +MNQ OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +MNQ PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +MNQ PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +MNQ PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +MNQ OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +MNQ NA3 CA2 SINGLE n 1.454 0.0100 1.454 0.0100 +MNQ NA3 C1 SINGLE n 1.360 0.0152 1.360 0.0152 +MNQ CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 +MNQ C1 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +MNQ C1 C2 SINGLE y 1.394 0.0100 1.394 0.0100 +MNQ C6 C5 SINGLE y 1.382 0.0104 1.382 0.0104 +MNQ C5 C4 DOUBLE y 1.382 0.0104 1.382 0.0104 +MNQ C4 C3 SINGLE y 1.379 0.0100 1.379 0.0100 +MNQ C3 C2 DOUBLE y 1.381 0.0100 1.381 0.0100 +MNQ C3 N3 SINGLE n 1.464 0.0113 1.464 0.0113 +MNQ N3 O3A SINGLE n 1.222 0.0124 1.222 0.0124 +MNQ N3 O3B DOUBLE n 1.222 0.0124 1.222 0.0124 +MNQ NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +MNQ CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 +MNQ CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 +MNQ CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +MNQ CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +MNQ C6 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +MNQ C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +MNQ C4 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +MNQ C2 H2 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,63 +188,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MNQ O3B N3 O3A 120.000 3.000 -MNQ O3B N3 C3 120.000 3.000 -MNQ O3A N3 C3 120.000 3.000 -MNQ N3 C3 C4 120.000 3.000 -MNQ N3 C3 C2 120.000 3.000 -MNQ C4 C3 C2 120.000 3.000 -MNQ C3 C4 H4 120.000 3.000 -MNQ C3 C4 C5 120.000 3.000 -MNQ H4 C4 C5 120.000 3.000 -MNQ C4 C5 H5 120.000 3.000 -MNQ C4 C5 C6 120.000 3.000 -MNQ H5 C5 C6 120.000 3.000 -MNQ C5 C6 H6 120.000 3.000 -MNQ C5 C6 C1 120.000 3.000 -MNQ H6 C6 C1 120.000 3.000 -MNQ C3 C2 H2 120.000 3.000 -MNQ C3 C2 C1 120.000 3.000 -MNQ H2 C2 C1 120.000 3.000 -MNQ C2 C1 NA3 120.000 3.000 -MNQ C2 C1 C6 120.000 3.000 -MNQ NA3 C1 C6 120.000 3.000 -MNQ C1 NA3 HNA1 120.000 3.000 -MNQ C1 NA3 CA2 120.000 3.000 -MNQ HNA1 NA3 CA2 118.500 3.000 -MNQ NA3 CA2 HA21 109.470 3.000 -MNQ NA3 CA2 HA22 109.470 3.000 -MNQ NA3 CA2 CA1 112.000 3.000 -MNQ HA21 CA2 HA22 107.900 3.000 -MNQ HA21 CA2 CA1 109.470 3.000 -MNQ HA22 CA2 CA1 109.470 3.000 -MNQ CA2 CA1 HA11 109.470 3.000 -MNQ CA2 CA1 HA12 109.470 3.000 -MNQ CA2 CA1 OE2 109.470 3.000 -MNQ HA11 CA1 HA12 107.900 3.000 -MNQ HA11 CA1 OE2 109.470 3.000 -MNQ HA12 CA1 OE2 109.470 3.000 -MNQ CA1 OE2 PA 120.500 3.000 -MNQ OE2 PA OA1 108.200 3.000 -MNQ OE2 PA OA2 108.200 3.000 -MNQ OE2 PA OA3 102.600 3.000 -MNQ OA1 PA OA2 119.900 3.000 -MNQ OA1 PA OA3 108.200 3.000 -MNQ OA2 PA OA3 108.200 3.000 -MNQ PA OA3 PB 120.500 3.000 -MNQ OA3 PB OB1 108.200 3.000 -MNQ OA3 PB OB2 108.200 3.000 -MNQ OA3 PB OB3 102.600 3.000 -MNQ OB1 PB OB2 119.900 3.000 -MNQ OB1 PB OB3 108.200 3.000 -MNQ OB2 PB OB3 108.200 3.000 -MNQ PB OB3 BE 120.000 3.000 -MNQ OB3 BE F1 120.000 3.000 -MNQ OB3 BE F2 120.000 3.000 -MNQ OB3 BE F3 120.000 3.000 -MNQ F1 BE F2 120.000 3.000 -MNQ F1 BE F3 120.000 3.000 -MNQ F2 BE F3 120.000 3.000 +MNQ BE OB3 PB 109.47 5.0 +MNQ OB1 PB OB2 112.609 3.00 +MNQ OB1 PB OB3 112.609 3.00 +MNQ OB1 PB OA3 106.004 3.00 +MNQ OB2 PB OB3 112.609 3.00 +MNQ OB2 PB OA3 106.004 3.00 +MNQ OB3 PB OA3 106.004 3.00 +MNQ PB OA3 PA 132.613 3.00 +MNQ OA3 PA OA1 109.053 3.00 +MNQ OA3 PA OA2 109.053 3.00 +MNQ OA3 PA OE2 100.260 3.00 +MNQ OA1 PA OA2 118.805 3.00 +MNQ OA1 PA OE2 108.662 3.00 +MNQ OA2 PA OE2 108.662 3.00 +MNQ PA OE2 CA1 119.008 2.40 +MNQ CA2 NA3 C1 123.770 1.50 +MNQ CA2 NA3 HNA1 119.727 3.00 +MNQ C1 NA3 HNA1 116.504 3.00 +MNQ NA3 CA2 CA1 111.841 3.00 +MNQ NA3 CA2 HA21 109.261 1.50 +MNQ NA3 CA2 HA22 109.261 1.50 +MNQ CA1 CA2 HA21 108.966 1.50 +MNQ CA1 CA2 HA22 108.966 1.50 +MNQ HA21 CA2 HA22 107.932 1.50 +MNQ OE2 CA1 CA2 109.008 3.00 +MNQ OE2 CA1 HA11 109.451 1.50 +MNQ OE2 CA1 HA12 109.451 1.50 +MNQ CA2 CA1 HA11 109.569 1.50 +MNQ CA2 CA1 HA12 109.569 1.50 +MNQ HA11 CA1 HA12 108.575 3.00 +MNQ NA3 C1 C6 119.981 2.78 +MNQ NA3 C1 C2 120.066 3.00 +MNQ C6 C1 C2 119.953 1.50 +MNQ C1 C6 C5 119.944 1.50 +MNQ C1 C6 H6 119.936 1.50 +MNQ C5 C6 H6 120.120 1.50 +MNQ C6 C5 C4 121.046 1.50 +MNQ C6 C5 H5 119.477 1.50 +MNQ C4 C5 H5 119.477 1.50 +MNQ C5 C4 C3 118.081 1.50 +MNQ C5 C4 H4 120.660 1.50 +MNQ C3 C4 H4 121.259 1.50 +MNQ C4 C3 C2 122.464 1.50 +MNQ C4 C3 N3 119.011 1.50 +MNQ C2 C3 N3 118.526 1.50 +MNQ C1 C2 C3 118.512 1.50 +MNQ C1 C2 H2 120.432 1.50 +MNQ C3 C2 H2 121.057 1.70 +MNQ C3 N3 O3A 118.248 1.50 +MNQ C3 N3 O3B 118.248 1.50 +MNQ O3A N3 O3B 123.504 1.50 +MNQ F1 BE F2 109.471 5.0 +MNQ F1 BE F3 109.471 5.0 +MNQ F1 BE OB3 109.471 5.0 +MNQ F2 BE F3 109.471 5.0 +MNQ F2 BE OB3 109.471 5.0 +MNQ F3 BE OB3 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -215,46 +256,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNQ var_1 O3B N3 C3 C2 -177.419 20.000 1 -MNQ CONST_1 N3 C3 C4 C5 180.000 0.000 0 -MNQ CONST_2 C3 C4 C5 C6 0.000 0.000 0 -MNQ CONST_3 C4 C5 C6 C1 0.000 0.000 0 -MNQ CONST_4 N3 C3 C2 C1 180.000 0.000 0 -MNQ CONST_5 C3 C2 C1 NA3 180.000 0.000 0 -MNQ CONST_6 C2 C1 C6 C5 0.000 0.000 0 -MNQ var_2 C2 C1 NA3 CA2 7.237 20.000 1 -MNQ var_3 C1 NA3 CA2 CA1 179.239 20.000 3 -MNQ var_4 NA3 CA2 CA1 OE2 142.474 20.000 3 -MNQ var_5 CA2 CA1 OE2 PA -157.626 20.000 1 -MNQ var_6 CA1 OE2 PA OA3 -64.569 20.000 1 -MNQ var_7 OE2 PA OA3 PB -162.844 20.000 1 -MNQ var_8 PA OA3 PB OB3 -118.416 20.000 1 -MNQ var_9 OA3 PB OB3 BE 145.945 20.000 1 -MNQ var_10 PB OB3 BE F3 -154.859 20.000 1 +MNQ sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 +MNQ sp2_sp3_2 C1 NA3 CA2 CA1 120.000 20.0 6 +MNQ sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 +MNQ sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 +MNQ sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 +MNQ const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 +MNQ const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 +MNQ const_25 C6 C1 C2 C3 0.000 0.0 1 +MNQ const_28 NA3 C1 C2 H2 0.000 0.0 1 +MNQ const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 +MNQ const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 +MNQ const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +MNQ const_12 H4 C4 C5 H5 0.000 0.0 1 +MNQ const_13 C2 C3 C4 C5 0.000 0.0 1 +MNQ const_16 N3 C3 C4 H4 0.000 0.0 1 +MNQ const_17 C1 C2 C3 C4 0.000 0.0 1 +MNQ const_20 H2 C2 C3 N3 0.000 0.0 1 +MNQ sp2_sp2_29 C4 C3 N3 O3A 180.000 5.0 2 +MNQ sp2_sp2_32 C2 C3 N3 O3B 180.000 5.0 2 +MNQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +MNQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +MNQ sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +MNQ chir_1 PA OA3 OE2 OA1 both +MNQ chir_2 PB OA3 OB2 OB3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MNQ plan-1 NA3 0.020 -MNQ plan-1 CA2 0.020 -MNQ plan-1 C1 0.020 -MNQ plan-1 HNA1 0.020 -MNQ plan-2 C1 0.020 -MNQ plan-2 NA3 0.020 -MNQ plan-2 C6 0.020 -MNQ plan-2 C2 0.020 -MNQ plan-2 C5 0.020 -MNQ plan-2 C4 0.020 -MNQ plan-2 C3 0.020 -MNQ plan-2 H6 0.020 -MNQ plan-2 H5 0.020 -MNQ plan-2 H4 0.020 -MNQ plan-2 N3 0.020 -MNQ plan-2 H2 0.020 +MNQ plan-1 C1 0.020 +MNQ plan-1 C2 0.020 +MNQ plan-1 C3 0.020 +MNQ plan-1 C4 0.020 +MNQ plan-1 C5 0.020 +MNQ plan-1 C6 0.020 +MNQ plan-1 H2 0.020 +MNQ plan-1 H4 0.020 +MNQ plan-1 H5 0.020 +MNQ plan-1 H6 0.020 +MNQ plan-1 N3 0.020 +MNQ plan-1 NA3 0.020 +MNQ plan-2 C1 0.020 +MNQ plan-2 CA2 0.020 MNQ plan-2 HNA1 0.020 -MNQ plan-3 N3 0.020 -MNQ plan-3 C3 0.020 -MNQ plan-3 O3A 0.020 -MNQ plan-3 O3B 0.020 +MNQ plan-2 NA3 0.020 +MNQ plan-3 C3 0.020 +MNQ plan-3 N3 0.020 +MNQ plan-3 O3A 0.020 +MNQ plan-3 O3B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MNQ ring-1 C1 YES +MNQ ring-1 C6 YES +MNQ ring-1 C5 YES +MNQ ring-1 C4 YES +MNQ ring-1 C3 YES +MNQ ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MNQ acedrg 290 "dictionary generator" +MNQ acedrg_database 12 "data source" +MNQ rdkit 2019.09.1 "Chemoinformatics tool" +MNQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MNQ servalcat 0.4.62 'optimization tool' diff --git a/m/MNR.cif b/m/MNR.cif index 43375b23ff..27cb9acdb8 100644 --- a/m/MNR.cif +++ b/m/MNR.cif @@ -7,91 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MNR MNR 'PROTOPORPHYRIN IX CONTAINING MN ' NON-POLYMER 73 43 . +MNR MNR "PROTOPORPHYRIN IX CONTAINING MN" NON-POLYMER 72 42 . data_comp_MNR + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNR O2D O OC -0.500 0.000 0.000 0.000 -MNR CGD C C 0.000 0.636 0.941 0.525 -MNR O1D O OC -0.500 1.525 1.576 -0.085 -MNR CBD C CH2 0.000 0.333 1.313 1.960 -MNR HBD1 H H 0.000 0.280 2.402 2.020 -MNR HBD2 H H 0.000 1.158 0.956 2.580 -MNR CAD C CH2 0.000 -0.972 0.713 2.456 -MNR HAD1 H H 0.000 -0.967 -0.351 2.212 -MNR HAD2 H H 0.000 -1.791 1.203 1.925 -MNR C3D C CR5 0.000 -1.160 0.890 3.954 -MNR C2D C CR5 0.000 -1.868 1.830 4.616 -MNR CMD C CH3 0.000 -2.548 3.058 4.020 -MNR HMD3 H H 0.000 -2.795 3.740 4.794 -MNR HMD2 H H 0.000 -1.893 3.531 3.333 -MNR HMD1 H H 0.000 -3.434 2.767 3.515 -MNR C4D C CR5 0.000 -0.702 -0.076 4.970 -MNR CHA C C1 0.000 -0.010 -1.252 4.685 -MNR HHA H H 0.000 0.300 -1.393 3.663 -MNR ND N NR5 0.000 -1.153 0.299 6.217 -MNR C1D C CR5 0.000 -1.896 1.443 6.019 -MNR CHD C C1 0.000 -2.602 2.121 7.016 -MNR HHD H H 0.000 -3.178 2.977 6.707 -MNR MN MN MN 3.000 -0.732 -0.626 7.983 -MNR NB N NT 0.000 -0.810 -1.774 9.656 -MNR C4B C CR5 0.000 -1.187 -1.402 10.925 -MNR C3B C CR5 0.000 -0.789 -2.390 11.925 -MNR CAB C C1 0.000 -0.996 -2.255 13.315 -MNR HAB H H 0.000 -1.554 -1.383 13.613 -MNR CBB C C2 0.000 -0.585 -3.083 14.357 -MNR HBB2 H H 0.000 -0.822 -2.848 15.398 -MNR HBB1 H H 0.000 -0.013 -3.994 14.168 -MNR C2B C CR5 0.000 -0.200 -3.415 11.207 -MNR CMB C CH3 0.000 0.425 -4.696 11.745 -MNR HMB3 H H 0.000 0.650 -5.349 10.940 -MNR HMB2 H H 0.000 1.317 -4.466 12.269 -MNR HMB1 H H 0.000 -0.254 -5.176 12.404 -MNR C1B C CR5 0.000 -0.242 -3.044 9.813 -MNR CHB C C1 0.000 0.304 -3.818 8.787 -MNR HHB H H 0.000 0.681 -4.790 9.059 -MNR NC N NR5 1.000 -1.972 0.703 8.925 -MNR C4C C CR5 0.000 -2.634 1.792 8.386 -MNR C3C C CR5 0.000 -3.256 2.593 9.443 -MNR CAC C C1 0.000 -3.961 3.802 9.324 -MNR HAC H H 0.000 -3.599 4.660 9.864 -MNR CBC C C2 0.000 -5.091 3.944 8.552 -MNR HBC2 H H 0.000 -5.609 4.899 8.487 -MNR HBC1 H H 0.000 -5.494 3.105 7.988 -MNR C2C C CR5 0.000 -2.965 1.980 10.617 -MNR CMC C CH3 0.000 -3.358 2.446 12.024 -MNR HMC3 H H 0.000 -3.246 1.646 12.712 -MNR HMC2 H H 0.000 -2.734 3.251 12.323 -MNR HMC1 H H 0.000 -4.368 2.769 12.027 -MNR C1C C CR5 0.000 -2.177 0.794 10.287 -MNR CHC C C1 0.000 -1.808 -0.178 11.210 -MNR HHC H H 0.000 -2.019 0.031 12.246 -MNR NA N NR5 1.000 0.026 -2.217 6.945 -MNR C1A C CR5 0.000 0.325 -2.275 5.591 -MNR C4A C CR5 0.000 0.408 -3.458 7.453 -MNR C3A C CR5 0.000 0.951 -4.320 6.402 -MNR CMA C CH3 0.000 1.482 -5.761 6.568 -MNR HMA3 H H 0.000 1.631 -6.205 5.614 -MNR HMA2 H H 0.000 2.406 -5.749 7.091 -MNR HMA1 H H 0.000 0.783 -6.344 7.115 -MNR C2A C CR5 0.000 0.924 -3.581 5.257 -MNR CAA C CH2 0.000 1.359 -4.019 3.854 -MNR HAA1 H H 0.000 2.297 -4.567 3.971 -MNR HAA2 H H 0.000 1.541 -3.107 3.282 -MNR CBA C CH2 0.000 0.348 -4.891 3.116 -MNR HBA1 H H 0.000 -0.595 -4.341 3.075 -MNR HBA2 H H 0.000 0.210 -5.803 3.700 -MNR CGA C C 0.000 0.787 -5.253 1.701 -MNR O1A O OC -0.500 1.997 -5.157 1.399 -MNR O2A O OC -0.500 -0.079 -5.658 0.895 +MNR MN MN MN MN 2.00 10.105 31.247 1.363 +MNR CHA CHA C C1 0 8.707 33.395 -0.791 +MNR CHB CHB C C1 0 13.072 31.493 -0.201 +MNR CHC CHC C C1 0 11.545 30.051 4.149 +MNR CHD CHD C C1 0 7.077 30.104 2.317 +MNR C1A C1A C CR5 0 10.081 33.194 -0.986 +MNR C2A C2A C CR5 0 10.920 33.806 -1.896 +MNR C3A C3A C CR5 0 12.162 33.259 -1.733 +MNR C4A C4A C CR5 0 12.064 32.302 -0.752 +MNR CMA CMA C CH3 0 13.391 33.638 -2.518 +MNR CAA CAA C CH2 0 10.533 34.880 -2.882 +MNR CBA CBA C CH2 0 10.012 34.352 -4.215 +MNR CGA CGA C C 0 10.015 35.374 -5.348 +MNR O1A O1A O O 0 9.035 36.142 -5.447 +MNR O2A O2A O OC -1 10.998 35.392 -6.118 +MNR C1B C1B C CR5 0 13.142 30.951 1.095 +MNR C2B C2B C CR5 0 14.269 30.513 1.790 +MNR C3B C3B C CR5 0 13.842 30.109 3.086 +MNR C4B C4B C CR5 0 12.463 30.311 3.100 +MNR CMB CMB C CH3 0 15.678 30.471 1.265 +MNR CAB CAB C C1 0 14.600 29.503 4.213 +MNR CBB CBB C C2 0 15.846 29.587 4.620 +MNR C1C C1C C CR5 0 10.156 29.839 4.084 +MNR C2C C2C C CR5 0 9.336 29.206 5.014 +MNR C3C C3C C CR5 0 8.013 29.216 4.508 +MNR C4C C4C C CR5 0 8.105 29.803 3.246 +MNR CMC CMC C CH3 0 9.744 28.621 6.339 +MNR CAC CAC C C1 0 6.854 28.605 5.209 +MNR CBC CBC C C2 0 5.738 28.072 4.770 +MNR C1D C1D C CR5 0 7.050 31.055 1.280 +MNR C2D C2D C CR5 0 5.972 31.514 0.558 +MNR C3D C3D C CR5 0 6.441 32.446 -0.327 +MNR C4D C4D C CR5 0 7.797 32.576 -0.105 +MNR CMD CMD C CH3 0 4.537 31.068 0.681 +MNR CAD CAD C CH2 0 5.633 33.218 -1.339 +MNR CBD CBD C CH2 0 5.101 34.555 -0.831 +MNR CGD CGD C C 0 4.400 35.398 -1.892 +MNR O1D O1D O OC -1 5.087 36.216 -2.539 +MNR O2D O2D O O 0 3.174 35.228 -2.060 +MNR NA NA N NRD5 0 10.793 32.282 -0.283 +MNR NB NB N NRD5 -1 12.049 30.843 1.887 +MNR NC NC N NRD5 0 9.416 30.208 3.013 +MNR ND ND N NRD5 -1 8.166 31.704 0.863 +MNR HHA HHA H H 0 8.322 34.110 -1.278 +MNR HHB HHB H H 0 13.854 31.408 -0.727 +MNR HHC HHC H H 0 11.945 29.881 4.989 +MNR HHD HHD H H 0 6.259 29.662 2.481 +MNR HMA1 HMA1 H H 0 14.183 33.260 -2.105 +MNR HMA2 HMA2 H H 0 13.481 34.605 -2.538 +MNR HMA3 HMA3 H H 0 13.312 33.305 -3.426 +MNR HAA1 HAA1 H H 0 11.302 35.466 -3.054 +MNR HAA2 HAA2 H H 0 9.841 35.450 -2.482 +MNR HBA1 HBA1 H H 0 9.090 34.028 -4.089 +MNR HBA2 HBA2 H H 0 10.561 33.581 -4.488 +MNR HMB1 HMB1 H H 0 16.299 30.702 1.971 +MNR HMB2 HMB2 H H 0 15.784 31.105 0.539 +MNR HMB3 HMB3 H H 0 15.878 29.577 0.941 +MNR HAB HAB H H 0 14.078 29.005 4.822 +MNR HBB1 HBB1 H H 0 16.120 29.114 5.388 +MNR HBB2 HBB2 H H 0 16.469 30.110 4.146 +MNR HMC1 HMC1 H H 0 9.097 28.865 7.021 +MNR HMC2 HMC2 H H 0 10.614 28.958 6.603 +MNR HMC3 HMC3 H H 0 9.785 27.653 6.269 +MNR HAC HAC H H 0 6.945 28.510 6.144 +MNR HBC1 HBC1 H H 0 5.115 27.719 5.383 +MNR HBC2 HBC2 H H 0 5.553 28.048 3.847 +MNR HMD1 HMD1 H H 0 3.945 31.833 0.603 +MNR HMD2 HMD2 H H 0 4.390 30.649 1.544 +MNR HMD3 HMD3 H H 0 4.333 30.432 -0.023 +MNR HAD1 HAD1 H H 0 4.876 32.673 -1.645 +MNR HAD2 HAD2 H H 0 6.187 33.385 -2.133 +MNR HBD1 HBD1 H H 0 5.852 35.075 -0.463 +MNR HBD2 HBD2 H H 0 4.468 34.385 -0.096 loop_ _chem_comp_tree.comp_id @@ -99,177 +101,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MNR O2D n/a CGD START -MNR CGD O2D CBD . -MNR O1D CGD . . -MNR CBD CGD CAD . -MNR HBD1 CBD . . -MNR HBD2 CBD . . -MNR CAD CBD C3D . -MNR HAD1 CAD . . -MNR HAD2 CAD . . -MNR C3D CAD C4D . -MNR C2D C3D CMD . -MNR CMD C2D HMD1 . -MNR HMD3 CMD . . -MNR HMD2 CMD . . -MNR HMD1 CMD . . -MNR C4D C3D ND . -MNR CHA C4D HHA . -MNR HHA CHA . . -MNR ND C4D MN . -MNR C1D ND CHD . -MNR CHD C1D HHD . -MNR HHD CHD . . -MNR MN ND NA . -MNR NB MN C1B . -MNR C4B NB C3B . -MNR C3B C4B C2B . -MNR CAB C3B CBB . -MNR HAB CAB . . -MNR CBB CAB HBB1 . -MNR HBB2 CBB . . -MNR HBB1 CBB . . -MNR C2B C3B CMB . -MNR CMB C2B HMB1 . -MNR HMB3 CMB . . -MNR HMB2 CMB . . -MNR HMB1 CMB . . -MNR C1B NB CHB . -MNR CHB C1B HHB . -MNR HHB CHB . . -MNR NC MN C1C . -MNR C4C NC C3C . -MNR C3C C4C C2C . -MNR CAC C3C CBC . -MNR HAC CAC . . -MNR CBC CAC HBC1 . -MNR HBC2 CBC . . -MNR HBC1 CBC . . -MNR C2C C3C CMC . -MNR CMC C2C HMC1 . -MNR HMC3 CMC . . -MNR HMC2 CMC . . -MNR HMC1 CMC . . -MNR C1C NC CHC . -MNR CHC C1C HHC . -MNR HHC CHC . . -MNR NA MN C4A . -MNR C1A NA . . -MNR C4A NA C3A . -MNR C3A C4A C2A . -MNR CMA C3A HMA1 . -MNR HMA3 CMA . . -MNR HMA2 CMA . . -MNR HMA1 CMA . . -MNR C2A C3A CAA . -MNR CAA C2A CBA . -MNR HAA1 CAA . . -MNR HAA2 CAA . . -MNR CBA CAA CGA . -MNR HBA1 CBA . . -MNR HBA2 CBA . . -MNR CGA CBA O2A . -MNR O1A CGA . . -MNR O2A CGA . END -MNR CHA C1A . ADD -MNR CHB C4A . ADD -MNR CHC C4B . ADD -MNR CHD C4C . ADD -MNR C1A C2A . ADD -MNR C1B C2B . ADD -MNR C1C C2C . ADD -MNR C1D C2D . ADD +MNR O2D n/a CGD START +MNR CGD O2D CBD . +MNR O1D CGD . . +MNR CBD CGD CAD . +MNR HBD1 CBD . . +MNR HBD2 CBD . . +MNR CAD CBD C3D . +MNR HAD1 CAD . . +MNR HAD2 CAD . . +MNR C3D CAD C4D . +MNR C2D C3D CMD . +MNR CMD C2D HMD1 . +MNR HMD3 CMD . . +MNR HMD2 CMD . . +MNR HMD1 CMD . . +MNR C4D C3D ND . +MNR CHA C4D HHA . +MNR HHA CHA . . +MNR ND C4D MN . +MNR C1D ND CHD . +MNR CHD C1D HHD . +MNR HHD CHD . . +MNR MN ND NA . +MNR NB MN C1B . +MNR C4B NB C3B . +MNR C3B C4B C2B . +MNR CAB C3B CBB . +MNR HAB CAB . . +MNR CBB CAB HBB1 . +MNR HBB2 CBB . . +MNR HBB1 CBB . . +MNR C2B C3B CMB . +MNR CMB C2B HMB1 . +MNR HMB3 CMB . . +MNR HMB2 CMB . . +MNR HMB1 CMB . . +MNR C1B NB CHB . +MNR CHB C1B HHB . +MNR HHB CHB . . +MNR NC MN C1C . +MNR C4C NC C3C . +MNR C3C C4C C2C . +MNR CAC C3C CBC . +MNR HAC CAC . . +MNR CBC CAC HBC1 . +MNR HBC2 CBC . . +MNR HBC1 CBC . . +MNR C2C C3C CMC . +MNR CMC C2C HMC1 . +MNR HMC3 CMC . . +MNR HMC2 CMC . . +MNR HMC1 CMC . . +MNR C1C NC CHC . +MNR CHC C1C HHC . +MNR HHC CHC . . +MNR NA MN C4A . +MNR C1A NA . . +MNR C4A NA C3A . +MNR C3A C4A C2A . +MNR CMA C3A HMA1 . +MNR HMA3 CMA . . +MNR HMA2 CMA . . +MNR HMA1 CMA . . +MNR C2A C3A CAA . +MNR CAA C2A CBA . +MNR HAA1 CAA . . +MNR HAA2 CAA . . +MNR CBA CAA CGA . +MNR HBA1 CBA . . +MNR HBA2 CBA . . +MNR CGA CBA O2A . +MNR O1A CGA . . +MNR O2A CGA . END +MNR CHA C1A . ADD +MNR CHB C4A . ADD +MNR CHC C4B . ADD +MNR CHD C4C . ADD +MNR C1A C2A . ADD +MNR C1B C2B . ADD +MNR C1C C2C . ADD +MNR C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MNR CHA C(C[5a]C[5a]N[5a])2(H) +MNR CHB C(C[5a]C[5a]N[5a])2(H) +MNR CHC C(C[5a]C[5a]N[5a])2(H) +MNR CHD C(C[5a]C[5a]N[5a])2(H) +MNR C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MNR C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNR C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR CMA C(C[5a]C[5a]2)(H)3 +MNR CAA C(C[5a]C[5a]2)(CCHH)(H)2 +MNR CBA C(CC[5a]HH)(COO)(H)2 +MNR CGA C(CCHH)(O)2 +MNR O1A O(CCO) +MNR O2A O(CCO) +MNR C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +MNR C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNR C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +MNR C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR CMB C(C[5a]C[5a]2)(H)3 +MNR CAB C(C[5a]C[5a]2)(CHH)(H) +MNR CBB C(CC[5a]H)(H)2 +MNR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +MNR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +MNR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR CMC C(C[5a]C[5a]2)(H)3 +MNR CAC C(C[5a]C[5a]2)(CHH)(H) +MNR CBC C(CC[5a]H)(H)2 +MNR C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MNR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MNR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MNR CMD C(C[5a]C[5a]2)(H)3 +MNR CAD C(C[5a]C[5a]2)(CCHH)(H)2 +MNR CBD C(CC[5a]HH)(COO)(H)2 +MNR CGD C(CCHH)(O)2 +MNR O1D O(CCO) +MNR O2D O(CCO) +MNR NA N[5a](C[5a]C[5a]C)2{2|C<4>} +MNR NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +MNR NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +MNR ND N[5a](C[5a]C[5a]C)2{2|C<4>} +MNR HHA H(CC[5a]2) +MNR HHB H(CC[5a]2) +MNR HHC H(CC[5a]2) +MNR HHD H(CC[5a]2) +MNR HMA1 H(CC[5a]HH) +MNR HMA2 H(CC[5a]HH) +MNR HMA3 H(CC[5a]HH) +MNR HAA1 H(CC[5a]CH) +MNR HAA2 H(CC[5a]CH) +MNR HBA1 H(CCCH) +MNR HBA2 H(CCCH) +MNR HMB1 H(CC[5a]HH) +MNR HMB2 H(CC[5a]HH) +MNR HMB3 H(CC[5a]HH) +MNR HAB H(CC[5a]C) +MNR HBB1 H(CCH) +MNR HBB2 H(CCH) +MNR HMC1 H(CC[5a]HH) +MNR HMC2 H(CC[5a]HH) +MNR HMC3 H(CC[5a]HH) +MNR HAC H(CC[5a]C) +MNR HBC1 H(CCH) +MNR HBC2 H(CCH) +MNR HMD1 H(CC[5a]HH) +MNR HMD2 H(CC[5a]HH) +MNR HMD3 H(CC[5a]HH) +MNR HAD1 H(CC[5a]CH) +MNR HAD2 H(CC[5a]CH) +MNR HBD1 H(CCCH) +MNR HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNR CHA C1A single 1.483 0.020 1.483 0.020 -MNR CHA C4D double 1.483 0.020 1.483 0.020 -MNR HHA CHA single 1.082 0.013 0.975 0.010 -MNR CHB C4A double 1.483 0.020 1.483 0.020 -MNR CHB C1B single 1.483 0.020 1.483 0.020 -MNR HHB CHB single 1.082 0.013 0.975 0.010 -MNR CHC C4B single 1.483 0.020 1.483 0.020 -MNR CHC C1C double 1.483 0.020 1.483 0.020 -MNR HHC CHC single 1.082 0.013 0.975 0.010 -MNR CHD C4C single 1.483 0.020 1.483 0.020 -MNR CHD C1D double 1.483 0.020 1.483 0.020 -MNR HHD CHD single 1.082 0.013 0.975 0.010 -MNR C1A C2A single 1.490 0.020 1.490 0.020 -MNR C1A NA double 1.337 0.020 1.337 0.020 -MNR C2A C3A double 1.490 0.020 1.490 0.020 -MNR CAA C2A single 1.510 0.020 1.510 0.020 -MNR C3A C4A single 1.490 0.020 1.490 0.020 -MNR CMA C3A single 1.506 0.020 1.506 0.020 -MNR C4A NA single 1.337 0.020 1.337 0.020 -MNR HMA1 CMA single 1.089 0.010 0.989 0.005 -MNR HMA2 CMA single 1.089 0.010 0.989 0.005 -MNR HMA3 CMA single 1.089 0.010 0.989 0.005 -MNR CBA CAA single 1.524 0.020 1.524 0.020 -MNR HAA1 CAA single 1.089 0.010 0.989 0.005 -MNR HAA2 CAA single 1.089 0.010 0.989 0.005 -MNR CGA CBA single 1.510 0.020 1.510 0.020 -MNR HBA1 CBA single 1.089 0.010 0.989 0.005 -MNR HBA2 CBA single 1.089 0.010 0.989 0.005 -MNR O1A CGA deloc 1.250 0.020 1.250 0.020 -MNR O2A CGA deloc 1.250 0.020 1.250 0.020 -MNR C1B C2B double 1.490 0.020 1.490 0.020 -MNR C1B NB single 1.455 0.020 1.455 0.020 -MNR C2B C3B single 1.490 0.020 1.490 0.020 -MNR CMB C2B single 1.506 0.020 1.506 0.020 -MNR C3B C4B double 1.490 0.020 1.490 0.020 -MNR CAB C3B single 1.483 0.020 1.483 0.020 -MNR C4B NB single 1.455 0.020 1.455 0.020 -MNR HMB1 CMB single 1.089 0.010 0.989 0.005 -MNR HMB2 CMB single 1.089 0.010 0.989 0.005 -MNR HMB3 CMB single 1.089 0.010 0.989 0.005 -MNR CBB CAB double 1.320 0.020 1.320 0.020 -MNR HAB CAB single 1.082 0.013 0.975 0.010 -MNR HBB1 CBB single 1.082 0.013 0.975 0.010 -MNR HBB2 CBB single 1.082 0.013 0.975 0.010 -MNR C1C C2C single 1.490 0.020 1.490 0.020 -MNR C1C NC single 1.337 0.020 1.337 0.020 -MNR C2C C3C double 1.490 0.020 1.490 0.020 -MNR CMC C2C single 1.506 0.020 1.506 0.020 -MNR C3C C4C single 1.490 0.020 1.490 0.020 -MNR CAC C3C single 1.483 0.020 1.483 0.020 -MNR C4C NC double 1.337 0.020 1.337 0.020 -MNR HMC1 CMC single 1.089 0.010 0.989 0.005 -MNR HMC2 CMC single 1.089 0.010 0.989 0.005 -MNR HMC3 CMC single 1.089 0.010 0.989 0.005 -MNR CBC CAC double 1.320 0.020 1.320 0.020 -MNR HAC CAC single 1.082 0.013 0.975 0.010 -MNR HBC1 CBC single 1.082 0.013 0.975 0.010 -MNR HBC2 CBC single 1.082 0.013 0.975 0.010 -MNR C1D C2D single 1.490 0.020 1.490 0.020 -MNR C1D ND single 1.337 0.020 1.337 0.020 -MNR C2D C3D double 1.490 0.020 1.490 0.020 -MNR CMD C2D single 1.506 0.020 1.506 0.020 -MNR C4D C3D single 1.490 0.020 1.490 0.020 -MNR C3D CAD single 1.510 0.020 1.510 0.020 -MNR ND C4D single 1.337 0.020 1.337 0.020 -MNR HMD1 CMD single 1.089 0.010 0.989 0.005 -MNR HMD2 CMD single 1.089 0.010 0.989 0.005 -MNR HMD3 CMD single 1.089 0.010 0.989 0.005 -MNR CAD CBD single 1.524 0.020 1.524 0.020 -MNR HAD1 CAD single 1.089 0.010 0.989 0.005 -MNR HAD2 CAD single 1.089 0.010 0.989 0.005 -MNR CBD CGD single 1.510 0.020 1.510 0.020 -MNR HBD1 CBD single 1.089 0.010 0.989 0.005 -MNR HBD2 CBD single 1.089 0.010 0.989 0.005 -MNR O1D CGD deloc 1.250 0.020 1.250 0.020 -MNR CGD O2D deloc 1.250 0.020 1.250 0.020 -MNR NA MN single 2.050 0.020 2.050 0.020 -MNR NB MN single 2.060 0.020 2.060 0.020 -MNR NC MN single 2.050 0.020 2.050 0.020 -MNR MN ND single 2.050 0.020 2.050 0.020 +MNR MN NA SING n 1.98 0.1 1.98 0.1 +MNR MN NB SING n 1.98 0.1 1.98 0.1 +MNR MN NC SING n 1.98 0.1 1.98 0.1 +MNR MN ND SING n 1.98 0.1 1.98 0.1 +MNR CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +MNR CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +MNR CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +MNR CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +MNR CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +MNR CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +MNR CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +MNR CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +MNR C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +MNR C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +MNR C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +MNR C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +MNR C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +MNR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +MNR C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +MNR CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +MNR CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +MNR CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +MNR CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +MNR C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +MNR C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +MNR C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +MNR C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +MNR C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +MNR C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +MNR C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +MNR CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +MNR C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +MNR C1C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +MNR C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +MNR C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +MNR C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +MNR C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +MNR C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +MNR CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +MNR C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +MNR C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MNR C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +MNR C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +MNR C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +MNR C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +MNR C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +MNR CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +MNR CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +MNR CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +MNR CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +MNR CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +MNR CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +MNR CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +MNR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +MNR CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +MNR CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +MNR CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +MNR CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +MNR CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +MNR CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +MNR CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +MNR CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +MNR CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +MNR CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +MNR CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +MNR CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +MNR CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +MNR CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +MNR CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +358,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MNR O2D CGD O1D 123.000 3.000 -MNR O2D CGD CBD 118.500 3.000 -MNR O1D CGD CBD 118.500 3.000 -MNR CGD CBD HBD1 109.470 3.000 -MNR CGD CBD HBD2 109.470 3.000 -MNR CGD CBD CAD 109.470 3.000 -MNR HBD1 CBD HBD2 107.900 3.000 -MNR HBD1 CBD CAD 109.470 3.000 -MNR HBD2 CBD CAD 109.470 3.000 -MNR CBD CAD HAD1 109.470 3.000 -MNR CBD CAD HAD2 109.470 3.000 -MNR CBD CAD C3D 109.470 3.000 -MNR HAD1 CAD HAD2 107.900 3.000 -MNR HAD1 CAD C3D 109.470 3.000 -MNR HAD2 CAD C3D 109.470 3.000 -MNR CAD C3D C2D 126.000 3.000 -MNR CAD C3D C4D 126.000 3.000 -MNR C2D C3D C4D 108.000 3.000 -MNR C3D C2D CMD 126.000 3.000 -MNR C3D C2D C1D 108.000 3.000 -MNR CMD C2D C1D 126.000 3.000 -MNR C2D CMD HMD3 109.470 3.000 -MNR C2D CMD HMD2 109.470 3.000 -MNR C2D CMD HMD1 109.470 3.000 -MNR HMD3 CMD HMD2 109.470 3.000 -MNR HMD3 CMD HMD1 109.470 3.000 -MNR HMD2 CMD HMD1 109.470 3.000 -MNR C3D C4D CHA 117.000 3.000 -MNR C3D C4D ND 108.000 3.000 -MNR CHA C4D ND 108.000 3.000 -MNR C4D CHA HHA 120.000 3.000 -MNR C4D CHA C1A 120.000 3.000 -MNR HHA CHA C1A 120.000 3.000 -MNR C4D ND C1D 108.000 3.000 -MNR C4D ND MN 108.000 3.000 -MNR C1D ND MN 108.000 3.000 -MNR ND C1D CHD 108.000 3.000 -MNR ND C1D C2D 108.000 3.000 -MNR CHD C1D C2D 117.000 3.000 -MNR C1D CHD HHD 120.000 3.000 -MNR C1D CHD C4C 120.000 3.000 -MNR HHD CHD C4C 120.000 3.000 -MNR ND MN NB 180.000 3.000 -MNR ND MN NC 90.000 3.000 -MNR ND MN NA 90.000 3.000 -MNR NB MN NC 90.000 3.000 -MNR NB MN NA 90.000 3.000 -MNR NC MN NA 180.000 3.000 -MNR MN NB C4B 109.500 3.000 -MNR MN NB C1B 109.500 3.000 -MNR C4B NB C1B 109.500 3.000 -MNR NB C4B C3B 108.000 3.000 -MNR NB C4B CHC 108.000 3.000 -MNR C3B C4B CHC 117.000 3.000 -MNR C4B C3B CAB 117.000 3.000 -MNR C4B C3B C2B 108.000 3.000 -MNR CAB C3B C2B 117.000 3.000 -MNR C3B CAB HAB 120.000 3.000 -MNR C3B CAB CBB 120.000 3.000 -MNR HAB CAB CBB 120.000 3.000 -MNR CAB CBB HBB2 120.000 3.000 -MNR CAB CBB HBB1 120.000 3.000 -MNR HBB2 CBB HBB1 120.000 3.000 -MNR C3B C2B CMB 126.000 3.000 -MNR C3B C2B C1B 108.000 3.000 -MNR CMB C2B C1B 126.000 3.000 -MNR C2B CMB HMB3 109.470 3.000 -MNR C2B CMB HMB2 109.470 3.000 -MNR C2B CMB HMB1 109.470 3.000 -MNR HMB3 CMB HMB2 109.470 3.000 -MNR HMB3 CMB HMB1 109.470 3.000 -MNR HMB2 CMB HMB1 109.470 3.000 -MNR NB C1B CHB 108.000 3.000 -MNR NB C1B C2B 108.000 3.000 -MNR CHB C1B C2B 117.000 3.000 -MNR C1B CHB HHB 120.000 3.000 -MNR C1B CHB C4A 120.000 3.000 -MNR HHB CHB C4A 120.000 3.000 -MNR MN NC C4C 108.000 3.000 -MNR MN NC C1C 108.000 3.000 -MNR C4C NC C1C 108.000 3.000 -MNR NC C4C C3C 108.000 3.000 -MNR NC C4C CHD 108.000 3.000 -MNR C3C C4C CHD 117.000 3.000 -MNR C4C C3C CAC 117.000 3.000 -MNR C4C C3C C2C 108.000 3.000 -MNR CAC C3C C2C 117.000 3.000 -MNR C3C CAC HAC 120.000 3.000 -MNR C3C CAC CBC 120.000 3.000 -MNR HAC CAC CBC 120.000 3.000 -MNR CAC CBC HBC2 120.000 3.000 -MNR CAC CBC HBC1 120.000 3.000 -MNR HBC2 CBC HBC1 120.000 3.000 -MNR C3C C2C CMC 126.000 3.000 -MNR C3C C2C C1C 108.000 3.000 -MNR CMC C2C C1C 126.000 3.000 -MNR C2C CMC HMC3 109.470 3.000 -MNR C2C CMC HMC2 109.470 3.000 -MNR C2C CMC HMC1 109.470 3.000 -MNR HMC3 CMC HMC2 109.470 3.000 -MNR HMC3 CMC HMC1 109.470 3.000 -MNR HMC2 CMC HMC1 109.470 3.000 -MNR NC C1C CHC 108.000 3.000 -MNR NC C1C C2C 108.000 3.000 -MNR CHC C1C C2C 117.000 3.000 -MNR C1C CHC HHC 120.000 3.000 -MNR C1C CHC C4B 120.000 3.000 -MNR HHC CHC C4B 120.000 3.000 -MNR MN NA C1A 108.000 3.000 -MNR MN NA C4A 108.000 3.000 -MNR C1A NA C4A 108.000 3.000 -MNR NA C1A CHA 108.000 3.000 -MNR NA C1A C2A 108.000 3.000 -MNR CHA C1A C2A 117.000 3.000 -MNR NA C4A C3A 108.000 3.000 -MNR NA C4A CHB 108.000 3.000 -MNR C3A C4A CHB 117.000 3.000 -MNR C4A C3A CMA 126.000 3.000 -MNR C4A C3A C2A 108.000 3.000 -MNR CMA C3A C2A 126.000 3.000 -MNR C3A CMA HMA3 109.470 3.000 -MNR C3A CMA HMA2 109.470 3.000 -MNR C3A CMA HMA1 109.470 3.000 -MNR HMA3 CMA HMA2 109.470 3.000 -MNR HMA3 CMA HMA1 109.470 3.000 -MNR HMA2 CMA HMA1 109.470 3.000 -MNR C3A C2A CAA 126.000 3.000 -MNR C3A C2A C1A 108.000 3.000 -MNR CAA C2A C1A 126.000 3.000 -MNR C2A CAA HAA1 109.470 3.000 -MNR C2A CAA HAA2 109.470 3.000 -MNR C2A CAA CBA 109.470 3.000 -MNR HAA1 CAA HAA2 107.900 3.000 -MNR HAA1 CAA CBA 109.470 3.000 -MNR HAA2 CAA CBA 109.470 3.000 -MNR CAA CBA HBA1 109.470 3.000 -MNR CAA CBA HBA2 109.470 3.000 -MNR CAA CBA CGA 109.470 3.000 -MNR HBA1 CBA HBA2 107.900 3.000 -MNR HBA1 CBA CGA 109.470 3.000 -MNR HBA2 CBA CGA 109.470 3.000 -MNR CBA CGA O1A 118.500 3.000 -MNR CBA CGA O2A 118.500 3.000 -MNR O1A CGA O2A 123.000 3.000 +MNR C1A CHA C4D 124.237 3.00 +MNR C1A CHA HHA 117.882 3.00 +MNR C4D CHA HHA 117.882 3.00 +MNR C4A CHB C1B 124.237 3.00 +MNR C4A CHB HHB 117.882 3.00 +MNR C1B CHB HHB 117.882 3.00 +MNR C4B CHC C1C 124.237 3.00 +MNR C4B CHC HHC 117.882 3.00 +MNR C1C CHC HHC 117.882 3.00 +MNR C4C CHD C1D 124.237 3.00 +MNR C4C CHD HHD 117.882 3.00 +MNR C1D CHD HHD 117.882 3.00 +MNR CHA C1A C2A 128.506 3.00 +MNR CHA C1A NA 122.751 3.00 +MNR C2A C1A NA 108.743 1.50 +MNR C1A C2A C3A 108.632 3.00 +MNR C1A C2A CAA 125.377 3.00 +MNR C3A C2A CAA 125.990 1.50 +MNR C2A C3A C4A 108.632 3.00 +MNR C2A C3A CMA 124.744 3.00 +MNR C4A C3A CMA 126.624 1.50 +MNR CHB C4A C3A 128.506 3.00 +MNR CHB C4A NA 122.751 3.00 +MNR C3A C4A NA 108.743 1.50 +MNR C3A CMA HMA1 109.572 1.50 +MNR C3A CMA HMA2 109.572 1.50 +MNR C3A CMA HMA3 109.572 1.50 +MNR HMA1 CMA HMA2 109.322 1.87 +MNR HMA1 CMA HMA3 109.322 1.87 +MNR HMA2 CMA HMA3 109.322 1.87 +MNR C2A CAA CBA 113.932 3.00 +MNR C2A CAA HAA1 109.001 1.50 +MNR C2A CAA HAA2 109.001 1.50 +MNR CBA CAA HAA1 108.631 1.50 +MNR CBA CAA HAA2 108.631 1.50 +MNR HAA1 CAA HAA2 107.419 2.31 +MNR CAA CBA CGA 114.716 3.00 +MNR CAA CBA HBA1 108.790 1.50 +MNR CAA CBA HBA2 108.790 1.50 +MNR CGA CBA HBA1 108.586 1.50 +MNR CGA CBA HBA2 108.586 1.50 +MNR HBA1 CBA HBA2 107.505 1.50 +MNR CBA CGA O1A 117.968 3.00 +MNR CBA CGA O2A 117.968 3.00 +MNR O1A CGA O2A 124.063 1.82 +MNR CHB C1B C2B 128.232 3.00 +MNR CHB C1B NB 122.477 3.00 +MNR C2B C1B NB 109.291 1.50 +MNR C1B C2B C3B 108.186 3.00 +MNR C1B C2B CMB 126.778 1.50 +MNR C3B C2B CMB 125.036 3.00 +MNR C2B C3B C4B 107.432 3.00 +MNR C2B C3B CAB 125.770 3.00 +MNR C4B C3B CAB 126.798 3.00 +MNR CHC C4B C3B 128.949 3.00 +MNR CHC C4B NB 121.757 3.00 +MNR C3B C4B NB 109.294 2.29 +MNR C2B CMB HMB1 109.572 1.50 +MNR C2B CMB HMB2 109.572 1.50 +MNR C2B CMB HMB3 109.572 1.50 +MNR HMB1 CMB HMB2 109.322 1.87 +MNR HMB1 CMB HMB3 109.322 1.87 +MNR HMB2 CMB HMB3 109.322 1.87 +MNR C3B CAB CBB 127.109 3.00 +MNR C3B CAB HAB 116.019 1.61 +MNR CBB CAB HAB 116.872 2.59 +MNR CAB CBB HBB1 119.970 1.50 +MNR CAB CBB HBB2 119.970 1.50 +MNR HBB1 CBB HBB2 120.061 1.50 +MNR CHC C1C C2C 128.232 3.00 +MNR CHC C1C NC 122.477 3.00 +MNR C2C C1C NC 109.291 1.50 +MNR C1C C2C C3C 108.186 3.00 +MNR C1C C2C CMC 126.778 1.50 +MNR C3C C2C CMC 125.036 3.00 +MNR C2C C3C C4C 107.432 3.00 +MNR C2C C3C CAC 125.770 3.00 +MNR C4C C3C CAC 126.798 3.00 +MNR CHD C4C C3C 128.949 3.00 +MNR CHD C4C NC 121.757 3.00 +MNR C3C C4C NC 109.294 2.29 +MNR C2C CMC HMC1 109.572 1.50 +MNR C2C CMC HMC2 109.572 1.50 +MNR C2C CMC HMC3 109.572 1.50 +MNR HMC1 CMC HMC2 109.322 1.87 +MNR HMC1 CMC HMC3 109.322 1.87 +MNR HMC2 CMC HMC3 109.322 1.87 +MNR C3C CAC CBC 127.109 3.00 +MNR C3C CAC HAC 116.019 1.61 +MNR CBC CAC HAC 116.872 2.59 +MNR CAC CBC HBC1 119.970 1.50 +MNR CAC CBC HBC2 119.970 1.50 +MNR HBC1 CBC HBC2 120.061 1.50 +MNR CHD C1D C2D 128.506 3.00 +MNR CHD C1D ND 122.751 3.00 +MNR C2D C1D ND 108.743 1.50 +MNR C1D C2D C3D 108.632 3.00 +MNR C1D C2D CMD 126.624 1.50 +MNR C3D C2D CMD 124.744 3.00 +MNR C2D C3D C4D 108.632 3.00 +MNR C2D C3D CAD 125.990 1.50 +MNR C4D C3D CAD 125.377 3.00 +MNR CHA C4D C3D 128.506 3.00 +MNR CHA C4D ND 122.751 3.00 +MNR C3D C4D ND 108.743 1.50 +MNR C2D CMD HMD1 109.572 1.50 +MNR C2D CMD HMD2 109.572 1.50 +MNR C2D CMD HMD3 109.572 1.50 +MNR HMD1 CMD HMD2 109.322 1.87 +MNR HMD1 CMD HMD3 109.322 1.87 +MNR HMD2 CMD HMD3 109.322 1.87 +MNR C3D CAD CBD 113.932 3.00 +MNR C3D CAD HAD1 109.001 1.50 +MNR C3D CAD HAD2 109.001 1.50 +MNR CBD CAD HAD1 108.631 1.50 +MNR CBD CAD HAD2 108.631 1.50 +MNR HAD1 CAD HAD2 107.419 2.31 +MNR CAD CBD CGD 114.716 3.00 +MNR CAD CBD HBD1 108.790 1.50 +MNR CAD CBD HBD2 108.790 1.50 +MNR CGD CBD HBD1 108.586 1.50 +MNR CGD CBD HBD2 108.586 1.50 +MNR HBD1 CBD HBD2 107.505 1.50 +MNR CBD CGD O1D 117.968 3.00 +MNR CBD CGD O2D 117.968 3.00 +MNR O1D CGD O2D 124.063 1.82 +MNR C1A NA C4A 105.249 3.00 +MNR C1B NB C4B 105.796 3.00 +MNR C1C NC C4C 105.796 3.00 +MNR C1D ND C4D 105.249 3.00 +MNR NC MN ND 90.0 5.0 +MNR NC MN NB 90.0 5.0 +MNR NC MN NA 180.0 5.0 +MNR ND MN NB 180.0 5.0 +MNR ND MN NA 90.0 5.0 +MNR NB MN NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,150 +505,194 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNR var_1 O2D CGD CBD CAD -15.051 20.000 3 -MNR var_2 CGD CBD CAD C3D 170.367 20.000 3 -MNR var_3 CBD CAD C3D C4D -90.081 20.000 2 -MNR CONST_1 CAD C3D C2D CMD 0.000 0.000 0 -MNR var_4 C3D C2D CMD HMD1 75.325 20.000 1 -MNR CONST_2 CAD C3D C4D ND 180.000 0.000 0 -MNR var_5 C3D C4D CHA C1A 180.000 20.000 1 -MNR var_6 C4D CHA C1A NA 0.000 20.000 1 -MNR CONST_3 C3D C4D ND MN 180.000 0.000 0 -MNR CONST_4 C4D ND C1D CHD 180.000 0.000 0 -MNR CONST_5 ND C1D C2D C3D 0.000 0.000 0 -MNR var_7 ND C1D CHD C4C 0.000 20.000 1 -MNR var_8 C1D CHD C4C NC 0.000 20.000 1 -MNR var_9 C1D ND MN NC 0.000 20.000 1 -MNR var_10 C4B NB MN NC 0.000 20.000 1 -MNR CONST_6 MN NB C4B C3B 180.000 0.000 0 -MNR CONST_7 NB C4B C3B C2B 0.000 0.000 0 -MNR var_11 C4B C3B CAB CBB -175.387 20.000 1 -MNR CONST_8 C3B CAB CBB HBB1 0.009 0.000 0 -MNR CONST_9 C4B C3B C2B CMB 180.000 0.000 0 -MNR var_12 C3B C2B CMB HMB1 51.037 20.000 1 -MNR var_13 MN NB C1B CHB 0.000 20.000 1 -MNR CONST_10 NB C1B C2B C3B 0.000 0.000 0 -MNR var_14 NB C1B CHB C4A 0.000 20.000 1 -MNR var_15 C1B CHB C4A NA 0.000 20.000 1 -MNR var_16 C4C NC MN ND 0.000 20.000 1 -MNR CONST_11 MN NC C4C C3C 180.000 0.000 0 -MNR CONST_12 NC C4C C3C C2C 0.000 0.000 0 -MNR var_17 C4C C3C CAC CBC 58.537 20.000 1 -MNR CONST_13 C3C CAC CBC HBC1 -0.040 0.000 0 -MNR CONST_14 C4C C3C C2C CMC 180.000 0.000 0 -MNR var_18 C3C C2C CMC HMC1 43.659 20.000 1 -MNR CONST_15 MN NC C1C CHC 0.000 0.000 0 -MNR CONST_16 NC C1C C2C C3C 0.000 0.000 0 -MNR var_19 NC C1C CHC C4B 0.000 20.000 1 -MNR var_20 C1C CHC C4B NB 0.000 20.000 1 -MNR var_21 C1A NA MN ND 0.000 20.000 1 -MNR CONST_17 MN NA C1A CHA 0.000 0.000 0 -MNR CONST_18 NA C1A C2A C3A 0.000 0.000 0 -MNR CONST_19 MN NA C4A C3A 180.000 0.000 0 -MNR CONST_20 NA C4A C3A C2A 0.000 0.000 0 -MNR var_22 C4A C3A CMA HMA1 48.781 20.000 1 -MNR CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -MNR var_23 C3A C2A CAA CBA 78.444 20.000 2 -MNR var_24 C2A CAA CBA CGA 177.361 20.000 3 -MNR var_25 CAA CBA CGA O2A -161.903 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MNR chir_02 MN ND NB NC cross2 +MNR sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +MNR sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +MNR sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +MNR sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +MNR sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +MNR const_15 NB C1B C2B C3B 0.000 0.0 1 +MNR const_18 CHB C1B C2B CMB 0.000 0.0 1 +MNR const_91 C2B C1B NB C4B 0.000 0.0 1 +MNR const_19 C1B C2B C3B C4B 0.000 0.0 1 +MNR const_22 CMB C2B C3B CAB 0.000 0.0 1 +MNR sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +MNR const_23 C2B C3B C4B NB 0.000 0.0 1 +MNR const_26 CAB C3B C4B CHC 0.000 0.0 1 +MNR sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +MNR sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +MNR const_27 C3B C4B NB C1B 0.000 0.0 1 +MNR sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +MNR sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +MNR sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +MNR sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +MNR sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +MNR sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +MNR const_29 NC C1C C2C C3C 0.000 0.0 1 +MNR const_32 CHC C1C C2C CMC 0.000 0.0 1 +MNR const_101 C2C C1C NC C4C 0.000 0.0 1 +MNR const_33 C1C C2C C3C C4C 0.000 0.0 1 +MNR const_36 CMC C2C C3C CAC 0.000 0.0 1 +MNR sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +MNR const_37 C2C C3C C4C NC 0.000 0.0 1 +MNR const_40 CAC C3C C4C CHD 0.000 0.0 1 +MNR sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +MNR sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +MNR const_41 C3C C4C NC C1C 0.000 0.0 1 +MNR sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +MNR sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +MNR const_43 ND C1D C2D C3D 0.000 0.0 1 +MNR const_46 CHD C1D C2D CMD 0.000 0.0 1 +MNR const_111 C2D C1D ND C4D 0.000 0.0 1 +MNR const_47 C1D C2D C3D C4D 0.000 0.0 1 +MNR const_50 CMD C2D C3D CAD 0.000 0.0 1 +MNR sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +MNR sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +MNR sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +MNR sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +MNR sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +MNR const_51 C2D C3D C4D ND 0.000 0.0 1 +MNR const_54 CAD C3D C4D CHA 0.000 0.0 1 +MNR sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +MNR const_55 C3D C4D ND C1D 0.000 0.0 1 +MNR sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +MNR sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +MNR sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +MNR sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +MNR sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +MNR sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +MNR const_89 C2A C1A NA C4A 0.000 0.0 1 +MNR const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +MNR const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +MNR const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +MNR const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +MNR sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +MNR const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +MNR const_12 CMA C3A C4A CHB 0.000 0.0 1 +MNR sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +MNR const_13 C3A C4A NA C1A 0.000 0.0 1 +MNR sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MNR plan-1 CHA 0.020 -MNR plan-1 C1A 0.020 -MNR plan-1 C4D 0.020 -MNR plan-1 HHA 0.020 -MNR plan-2 CHB 0.020 -MNR plan-2 C4A 0.020 -MNR plan-2 C1B 0.020 -MNR plan-2 HHB 0.020 -MNR plan-3 CHC 0.020 -MNR plan-3 C4B 0.020 -MNR plan-3 C1C 0.020 -MNR plan-3 HHC 0.020 -MNR plan-4 CHD 0.020 -MNR plan-4 C4C 0.020 -MNR plan-4 C1D 0.020 -MNR plan-4 HHD 0.020 -MNR plan-5 C1A 0.020 -MNR plan-5 CHA 0.020 -MNR plan-5 C2A 0.020 -MNR plan-5 NA 0.020 -MNR plan-5 C3A 0.020 -MNR plan-5 C4A 0.020 -MNR plan-5 CAA 0.020 -MNR plan-5 CMA 0.020 -MNR plan-5 CHB 0.020 -MNR plan-5 MN 0.020 -MNR plan-5 HHA 0.020 -MNR plan-5 HHB 0.020 -MNR plan-6 CGA 0.020 -MNR plan-6 CBA 0.020 -MNR plan-6 O1A 0.020 -MNR plan-6 O2A 0.020 -MNR plan-7 C1B 0.020 -MNR plan-7 CHB 0.020 -MNR plan-7 C2B 0.020 -MNR plan-7 NB 0.020 -MNR plan-7 C3B 0.020 -MNR plan-7 C4B 0.020 -MNR plan-7 CMB 0.020 -MNR plan-7 CAB 0.020 -MNR plan-7 CHC 0.020 -MNR plan-7 HHB 0.020 -MNR plan-7 HAB 0.020 -MNR plan-7 HHC 0.020 -MNR plan-8 CAB 0.020 -MNR plan-8 C3B 0.020 -MNR plan-8 CBB 0.020 -MNR plan-8 HAB 0.020 -MNR plan-8 HBB1 0.020 -MNR plan-8 HBB2 0.020 -MNR plan-9 C1C 0.020 -MNR plan-9 CHC 0.020 -MNR plan-9 C2C 0.020 -MNR plan-9 NC 0.020 -MNR plan-9 C3C 0.020 -MNR plan-9 C4C 0.020 -MNR plan-9 CMC 0.020 -MNR plan-9 CAC 0.020 -MNR plan-9 CHD 0.020 -MNR plan-9 MN 0.020 -MNR plan-9 HHC 0.020 -MNR plan-9 HAC 0.020 -MNR plan-9 HHD 0.020 -MNR plan-10 CAC 0.020 -MNR plan-10 C3C 0.020 -MNR plan-10 CBC 0.020 -MNR plan-10 HAC 0.020 -MNR plan-10 HBC1 0.020 -MNR plan-10 HBC2 0.020 -MNR plan-11 C1D 0.020 -MNR plan-11 CHD 0.020 -MNR plan-11 C2D 0.020 -MNR plan-11 ND 0.020 -MNR plan-11 C3D 0.020 -MNR plan-11 C4D 0.020 -MNR plan-11 CMD 0.020 -MNR plan-11 CAD 0.020 -MNR plan-11 CHA 0.020 -MNR plan-11 MN 0.020 -MNR plan-11 HHD 0.020 -MNR plan-11 HHA 0.020 -MNR plan-12 CGD 0.020 -MNR plan-12 CBD 0.020 -MNR plan-12 O1D 0.020 -MNR plan-12 O2D 0.020 +MNR plan-1 C1B 0.020 +MNR plan-1 C2B 0.020 +MNR plan-1 C3B 0.020 +MNR plan-1 C4B 0.020 +MNR plan-1 CAB 0.020 +MNR plan-1 CHB 0.020 +MNR plan-1 CHC 0.020 +MNR plan-1 CMB 0.020 +MNR plan-1 NB 0.020 +MNR plan-2 C1C 0.020 +MNR plan-2 C2C 0.020 +MNR plan-2 C3C 0.020 +MNR plan-2 C4C 0.020 +MNR plan-2 CAC 0.020 +MNR plan-2 CHC 0.020 +MNR plan-2 CHD 0.020 +MNR plan-2 CMC 0.020 +MNR plan-2 NC 0.020 +MNR plan-3 C1D 0.020 +MNR plan-3 C2D 0.020 +MNR plan-3 C3D 0.020 +MNR plan-3 C4D 0.020 +MNR plan-3 CAD 0.020 +MNR plan-3 CHA 0.020 +MNR plan-3 CHD 0.020 +MNR plan-3 CMD 0.020 +MNR plan-3 ND 0.020 +MNR plan-4 C1A 0.020 +MNR plan-4 C2A 0.020 +MNR plan-4 C3A 0.020 +MNR plan-4 C4A 0.020 +MNR plan-4 CAA 0.020 +MNR plan-4 CHA 0.020 +MNR plan-4 CHB 0.020 +MNR plan-4 CMA 0.020 +MNR plan-4 NA 0.020 +MNR plan-5 C1A 0.020 +MNR plan-5 C4D 0.020 +MNR plan-5 CHA 0.020 +MNR plan-5 HHA 0.020 +MNR plan-6 C1B 0.020 +MNR plan-6 C4A 0.020 +MNR plan-6 CHB 0.020 +MNR plan-6 HHB 0.020 +MNR plan-7 C1C 0.020 +MNR plan-7 C4B 0.020 +MNR plan-7 CHC 0.020 +MNR plan-7 HHC 0.020 +MNR plan-8 C1D 0.020 +MNR plan-8 C4C 0.020 +MNR plan-8 CHD 0.020 +MNR plan-8 HHD 0.020 +MNR plan-9 CBA 0.020 +MNR plan-9 CGA 0.020 +MNR plan-9 O1A 0.020 +MNR plan-9 O2A 0.020 +MNR plan-10 C3B 0.020 +MNR plan-10 CAB 0.020 +MNR plan-10 CBB 0.020 +MNR plan-10 HAB 0.020 +MNR plan-11 CAB 0.020 +MNR plan-11 CBB 0.020 +MNR plan-11 HBB1 0.020 +MNR plan-11 HBB2 0.020 +MNR plan-12 C3C 0.020 +MNR plan-12 CAC 0.020 +MNR plan-12 CBC 0.020 +MNR plan-12 HAC 0.020 +MNR plan-13 CAC 0.020 +MNR plan-13 CBC 0.020 +MNR plan-13 HBC1 0.020 +MNR plan-13 HBC2 0.020 +MNR plan-14 CBD 0.020 +MNR plan-14 CGD 0.020 +MNR plan-14 O1D 0.020 +MNR plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MNR ring-1 C1B YES +MNR ring-1 C2B YES +MNR ring-1 C3B YES +MNR ring-1 C4B YES +MNR ring-1 NB YES +MNR ring-2 C1C YES +MNR ring-2 C2C YES +MNR ring-2 C3C YES +MNR ring-2 C4C YES +MNR ring-2 NC YES +MNR ring-3 C1D YES +MNR ring-3 C2D YES +MNR ring-3 C3D YES +MNR ring-3 C4D YES +MNR ring-3 ND YES +MNR ring-4 C1A YES +MNR ring-4 C2A YES +MNR ring-4 C3A YES +MNR ring-4 C4A YES +MNR ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MNR acedrg 287 "dictionary generator" +MNR acedrg_database 12 "data source" +MNR rdkit 2019.09.1 "Chemoinformatics tool" +MNR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MNR servalcat 0.4.62 'optimization tool' diff --git a/m/MNW.cif b/m/MNW.cif new file mode 100644 index 0000000000..7d4bf0dc3d --- /dev/null +++ b/m/MNW.cif @@ -0,0 +1,227 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MNW MNW 8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene NON-POLYMER 22 13 . + +data_comp_MNW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MNW V1 V1 V V 6.00 -2.490 -12.990 19.053 +MNW O1 O1 O O -1 -1.659 -13.776 17.893 +MNW O2 O2 O O -1 -3.060 -11.907 17.974 +MNW O10 O10 O O -1 -3.600 -14.183 19.148 +MNW O11 O11 O O -1 -3.105 -12.183 20.329 +MNW O3 O3 O OC -1 -0.866 -11.859 19.142 +MNW O4 O4 O OC -1 -1.399 -14.093 20.275 +MNW C3 C3 C CR6 0 -0.146 -12.176 20.115 +MNW C4 C4 C CR6 0 -0.452 -13.434 20.746 +MNW C5 C5 C CR16 0 0.347 -13.828 21.865 +MNW C6 C6 C CR16 0 1.364 -12.995 22.282 +MNW O7 O7 O O 1 1.640 -11.819 21.680 +MNW C8 C8 C CR6 0 0.898 -11.407 20.609 +MNW C9 C9 C CH3 0 1.302 -10.098 20.040 +MNW H3 H3 H H 0 -2.157 -14.015 17.224 +MNW H4 H4 H H 0 -3.921 -11.927 17.885 +MNW H2 H2 H H 0 -4.398 -13.933 18.926 +MNW H10 H10 H H 0 -3.953 -12.023 20.251 +MNW H5 H5 H H 0 0.187 -14.638 22.311 +MNW H1 H1 H H 0 1.923 -13.214 23.020 +MNW H7 H7 H H 0 1.725 -9.555 20.718 +MNW H8 H8 H H 0 0.531 -9.624 19.703 +MNW H9 H9 H H 0 1.927 -10.229 19.315 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MNW O1 O(H) +MNW O2 O(H) +MNW O10 O(H) +MNW O11 O(H) +MNW O3 O(C[6a]C[6a]2) +MNW O4 O(C[6a]C[6a]2) +MNW C3 C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(O){1|C<3>,1|H<1>} +MNW C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>} +MNW C5 C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|O<1>} +MNW C6 C[6a](C[6a]C[6a]H)(O[6a]C[6a])(H){1|C<3>,1|C<4>,1|O<1>} +MNW O7 O[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<1>} +MNW C8 C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CH3){1|C<3>,1|H<1>,1|O<1>} +MNW C9 C(C[6a]C[6a]O[6a])(H)3 +MNW H3 H(O) +MNW H4 H(O) +MNW H2 H(O) +MNW H10 H(O) +MNW H5 H(C[6a]C[6a]2) +MNW H1 H(C[6a]C[6a]O[6a]) +MNW H7 H(CC[6a]HH) +MNW H8 H(CC[6a]HH) +MNW H9 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MNW O1 V1 SING n 1.62 0.03 1.62 0.03 +MNW O2 V1 SING n 1.62 0.03 1.62 0.03 +MNW V1 O3 SING n 1.94 0.15 1.94 0.15 +MNW V1 O10 SING n 1.62 0.03 1.62 0.03 +MNW V1 O4 SING n 1.94 0.15 1.94 0.15 +MNW V1 O11 SING n 1.62 0.03 1.62 0.03 +MNW O3 C3 SINGLE n 1.249 0.0200 1.249 0.0200 +MNW C8 C9 SINGLE n 1.484 0.0100 1.484 0.0100 +MNW C3 C8 DOUBLE y 1.382 0.0147 1.382 0.0147 +MNW C3 C4 SINGLE y 1.443 0.0200 1.443 0.0200 +MNW O4 C4 SINGLE n 1.245 0.0100 1.245 0.0100 +MNW O7 C8 SINGLE y 1.363 0.0100 1.363 0.0100 +MNW C4 C5 DOUBLE y 1.435 0.0112 1.435 0.0112 +MNW C6 O7 DOUBLE y 1.349 0.0100 1.349 0.0100 +MNW C5 C6 SINGLE y 1.381 0.0107 1.381 0.0107 +MNW O1 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +MNW O2 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +MNW O10 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +MNW O11 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +MNW C5 H5 SINGLE n 1.085 0.0150 0.938 0.0200 +MNW C6 H1 SINGLE n 1.085 0.0150 0.951 0.0200 +MNW C9 H7 SINGLE n 1.092 0.0100 0.966 0.0200 +MNW C9 H8 SINGLE n 1.092 0.0100 0.966 0.0200 +MNW C9 H9 SINGLE n 1.092 0.0100 0.966 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MNW V1 O1 H3 109.47 5.0 +MNW V1 O2 H4 109.47 5.0 +MNW V1 O3 C3 109.47 5.0 +MNW V1 O10 H2 109.47 5.0 +MNW V1 O4 C4 109.47 5.0 +MNW V1 O11 H10 109.47 5.0 +MNW O3 C3 C8 124.820 2.59 +MNW O3 C3 C4 116.111 1.50 +MNW C8 C3 C4 119.069 1.50 +MNW C3 C4 O4 116.614 1.50 +MNW C3 C4 C5 118.759 1.50 +MNW O4 C4 C5 124.627 1.50 +MNW C4 C5 C6 120.019 1.50 +MNW C4 C5 H5 120.324 1.50 +MNW C6 C5 H5 119.657 1.50 +MNW O7 C6 C5 123.198 1.50 +MNW O7 C6 H1 115.021 3.00 +MNW C5 C6 H1 121.781 3.00 +MNW C8 O7 C6 118.736 1.50 +MNW C9 C8 C3 124.592 2.30 +MNW C9 C8 O7 115.188 1.50 +MNW C3 C8 O7 120.220 1.50 +MNW C8 C9 H7 110.662 2.80 +MNW C8 C9 H8 110.662 2.80 +MNW C8 C9 H9 110.662 2.80 +MNW H7 C9 H8 109.222 2.84 +MNW H7 C9 H9 109.222 2.84 +MNW H8 C9 H9 109.222 2.84 +MNW O1 V1 O2 89.646 7.986 +MNW O1 V1 O10 89.646 7.986 +MNW O1 V1 O11 167.611 8.927 +MNW O1 V1 O3 89.646 7.986 +MNW O1 V1 O4 89.646 7.986 +MNW O2 V1 O10 89.646 7.986 +MNW O2 V1 O11 89.646 7.986 +MNW O2 V1 O3 89.646 7.986 +MNW O2 V1 O4 168.529 10.065 +MNW O10 V1 O11 89.646 7.986 +MNW O10 V1 O3 168.529 10.065 +MNW O10 V1 O4 89.646 7.986 +MNW O11 V1 O3 89.646 7.986 +MNW O11 V1 O4 89.646 7.986 +MNW O3 V1 O4 89.646 7.986 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MNW const_sp2_sp2_5 C3 C8 O7 C6 0.000 0.0 1 +MNW sp2_sp3_1 C3 C8 C9 H7 150.000 20.0 6 +MNW const_sp2_sp2_1 C4 C3 C8 O7 0.000 0.0 1 +MNW const_sp2_sp2_4 O3 C3 C8 C9 0.000 0.0 1 +MNW const_17 C8 C3 C4 C5 0.000 0.0 1 +MNW const_20 O3 C3 C4 O4 0.000 0.0 1 +MNW const_13 C3 C4 C5 C6 0.000 0.0 1 +MNW const_16 O4 C4 C5 H5 0.000 0.0 1 +MNW const_sp2_sp2_9 C4 C5 C6 O7 0.000 0.0 1 +MNW const_12 H5 C5 C6 H1 0.000 0.0 1 +MNW const_sp2_sp2_7 C5 C6 O7 C8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MNW plan-1 C3 0.020 +MNW plan-1 C4 0.020 +MNW plan-1 C5 0.020 +MNW plan-1 C6 0.020 +MNW plan-1 C8 0.020 +MNW plan-1 C9 0.020 +MNW plan-1 H1 0.020 +MNW plan-1 H5 0.020 +MNW plan-1 O3 0.020 +MNW plan-1 O4 0.020 +MNW plan-1 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MNW ring-1 C3 YES +MNW ring-1 C4 YES +MNW ring-1 C5 YES +MNW ring-1 C6 YES +MNW ring-1 O7 YES +MNW ring-1 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MNW acedrg 290 "dictionary generator" +MNW acedrg_database 12 "data source" +MNW rdkit 2019.09.1 "Chemoinformatics tool" +MNW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MNW servalcat 0.4.62 'optimization tool' diff --git a/m/MO7.cif b/m/MO7.cif index 8567d1b0f1..d77fcf67b7 100644 --- a/m/MO7.cif +++ b/m/MO7.cif @@ -7,151 +7,355 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MO7 MO7 'HEPTAMOLYBDATE ' NON-POLYMER 31 31 . +MO7 MO7 mo7 NON-POLYMER 1 1 '.' data_comp_MO7 +_chem_comp.id MO7 +_chem_comp.name "bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI)" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo7 O24" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "HEPTAMOLYBDATE [Mo(VI)7O24]6-" +_chem_comp.pdbx_formal_charge -6 +_chem_comp.pdbx_initial_date 2003-04-15 +_chem_comp.pdbx_modified_date 2020-06-17 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 1055.566 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code MO7 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 1P0Z +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -MO7 O24 O O -2.000 0.000 0.000 0.000 -MO7 MO7 MO MO 6.000 1.420 -0.087 1.010 -MO7 O5 O O -2.000 2.454 -1.595 -0.141 -MO7 O23 O O -2.000 1.180 1.260 2.142 -MO7 O17 O O -2.000 3.234 -0.639 2.227 -MO7 MO1 MO MO 6.000 4.274 -1.821 1.157 -MO7 O20 O O2 -2.000 0.848 -1.478 2.183 -MO7 MO6 MO MO 6.000 2.116 -1.897 3.618 -MO7 O21 O O -2.000 1.245 -3.047 4.374 -MO7 O22 O O -2.000 1.803 -0.446 4.556 -MO7 O18 O O2 -2.000 3.859 -2.169 4.525 -MO7 MO2 MO MO 6.000 4.623 -3.748 3.802 -MO7 O8 O O -2.000 6.234 -3.668 4.509 -MO7 O6 O O -2.000 3.834 -4.813 4.762 -MO7 O4 O O2 -2.000 5.656 -2.210 2.242 -MO7 O2 O O -2.000 3.173 -3.208 2.290 -MO7 O19 O O2 -2.000 2.653 0.884 -0.048 -MO7 MO5 MO MO 6.000 3.181 -0.184 -1.547 -MO7 O1 O O2 -2.000 4.912 -0.744 0.134 -MO7 O15 O O -2.000 1.843 0.102 -2.612 -MO7 O16 O O -2.000 4.420 0.825 -2.205 -MO7 O12 O O2 -2.000 3.773 -1.868 -2.257 -MO7 MO4 MO MO 6.000 2.666 -3.236 -1.475 -MO7 O9 O O2 -2.000 1.965 -4.383 -0.045 -MO7 O13 O O -2.000 3.495 -4.512 -2.357 -MO7 O14 O O -2.000 1.142 -3.000 -2.349 -MO7 O3 O O -2.000 4.335 -3.394 0.064 -MO7 MO3 MO MO 6.000 3.353 -5.045 1.201 -MO7 O7 O O2 -2.000 4.982 -4.916 2.373 -MO7 O10 O O -2.000 2.324 -5.970 2.222 -MO7 O11 O O -2.000 4.058 -6.249 0.191 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -MO7 O24 n/a MO7 START -MO7 MO7 O24 O19 . -MO7 O5 MO7 . . -MO7 O23 MO7 . . -MO7 O17 MO7 MO1 . -MO7 MO1 O17 . . -MO7 O20 MO7 MO6 . -MO7 MO6 O20 O2 . -MO7 O21 MO6 . . -MO7 O22 MO6 . . -MO7 O18 MO6 MO2 . -MO7 MO2 O18 O4 . -MO7 O8 MO2 . . -MO7 O6 MO2 . . -MO7 O4 MO2 . . -MO7 O2 MO6 . . -MO7 O19 MO7 MO5 . -MO7 MO5 O19 O12 . -MO7 O1 MO5 . . -MO7 O15 MO5 . . -MO7 O16 MO5 . . -MO7 O12 MO5 MO4 . -MO7 MO4 O12 O3 . -MO7 O9 MO4 . . -MO7 O13 MO4 . . -MO7 O14 MO4 . . -MO7 O3 MO4 MO3 . -MO7 MO3 O3 O11 . -MO7 O7 MO3 . . -MO7 O10 MO3 . . -MO7 O11 MO3 . END -MO7 MO1 O1 . ADD -MO7 MO1 O2 . ADD -MO7 MO1 O3 . ADD -MO7 MO1 O4 . ADD -MO7 MO1 O5 . ADD -MO7 O2 MO2 . ADD -MO7 O2 MO3 . ADD -MO7 O5 MO4 . ADD -MO7 O5 MO5 . ADD -MO7 MO2 O7 . ADD -MO7 MO3 O9 . ADD -MO7 O17 MO6 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +MO7 MO1 MO1 MO MO 0 0 N N N N N N 5.045 59.111 84.953 MO1 MO7 1 +MO7 O1 O1 O O 0 1 N N N N N N 6.055 60.358 84.755 O1 MO7 2 +MO7 O2 O2 O O 0 1 N N N N N N 3.909 57.342 84.966 O2 MO7 3 +MO7 O3 O3 O O 0 1 N N N N N N 6.216 57.870 85.826 O3 MO7 4 +MO7 O4 O4 O O 0 1 N N N N N N 4.078 59.603 86.388 O4 MO7 5 +MO7 O5 O5 O O 0 1 N N N N N N 6.203 58.230 83.240 O5 MO7 6 +MO7 MO2 MO2 MO MO 0 0 N N N N N N 2.529 57.752 86.581 MO2 MO7 7 +MO7 O6 O6 O O -1 1 N N N N N N 1.571 56.426 86.644 O6 MO7 8 +MO7 O7 O7 O O 0 1 N N N N N N 4.035 57.014 87.431 O7 MO7 9 +MO7 O8 O8 O O 0 1 N N N N N N 1.931 58.758 87.896 O8 MO7 10 +MO7 MO3 MO3 MO MO 0 0 N N N N N N 5.098 55.957 86.090 MO3 MO7 11 +MO7 O9 O9 O O 0 1 N N N N N N 6.211 55.683 84.477 O9 MO7 12 +MO7 O10 O10 O O -1 1 N N N N N N 4.055 54.605 85.883 O10 MO7 13 +MO7 O11 O11 O O 0 1 N N N N N N 6.212 55.392 87.276 O11 MO7 14 +MO7 MO4 MO4 MO MO 0 0 N N N N N N 7.627 57.023 84.254 MO4 MO7 15 +MO7 O12 O12 O O 0 1 N N N N N N 8.415 58.780 84.287 O12 MO7 16 +MO7 O13 O13 O O 0 1 N N N N N N 8.626 56.472 85.593 O13 MO7 17 +MO7 O14 O14 O O -1 1 N N N N N N 8.382 56.323 82.811 O14 MO7 18 +MO7 MO5 MO5 MO MO 0 0 N N N N N N 7.584 59.800 82.887 MO5 MO7 19 +MO7 O15 O15 O O 0 1 N N N N N N 8.539 59.250 81.549 O15 MO7 20 +MO7 O16 O16 O O -1 1 N N N N N N 8.274 61.343 83.245 O16 MO7 21 +MO7 O17 O17 O O 0 1 N N N N N N 3.849 59.462 83.514 O17 MO7 22 +MO7 O18 O18 O O 0 1 N N N N N N 1.678 58.586 85.105 O18 MO7 23 +MO7 O19 O19 O O 0 1 N N N N N N 6.001 60.358 81.965 O19 MO7 24 +MO7 MO6 MO6 MO MO 0 0 N N N N N N 2.449 57.788 83.460 MO6 MO7 25 +MO7 MO7 MO7 MO MO 0 0 N N N N N N 4.910 58.850 81.623 MO7 MO7 26 +MO7 O20 O20 O O 0 1 N N N N N N 3.771 57.387 82.070 O20 MO7 27 +MO7 O21 O21 O O -1 1 N N N N N N 1.693 56.346 83.490 O21 MO7 28 +MO7 O22 O22 O O 0 1 N N N N N N 1.421 58.782 82.442 O22 MO7 29 +MO7 O23 O23 O O 0 1 N N N N N N 3.699 59.802 80.740 O23 MO7 30 +MO7 O24 O24 O O -1 1 N N N N N N 5.815 58.090 80.339 O24 MO7 31 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MO7 MO1 O1 single 1.960 0.020 1.960 0.020 -MO7 MO1 O2 single 1.865 0.020 1.865 0.020 -MO7 MO1 O3 single 1.865 0.020 1.865 0.020 -MO7 MO1 O4 single 1.960 0.020 1.960 0.020 -MO7 MO1 O5 single 1.865 0.020 1.865 0.020 -MO7 MO1 O17 single 1.865 0.020 1.865 0.020 -MO7 O1 MO5 single 1.960 0.020 1.960 0.020 -MO7 O2 MO2 single 1.865 0.020 1.865 0.020 -MO7 O2 MO3 single 1.865 0.020 1.865 0.020 -MO7 O2 MO6 single 1.865 0.020 1.865 0.020 -MO7 MO3 O3 single 1.865 0.020 1.865 0.020 -MO7 O3 MO4 single 1.865 0.020 1.865 0.020 -MO7 O4 MO2 single 1.960 0.020 1.960 0.020 -MO7 O5 MO4 single 1.865 0.020 1.865 0.020 -MO7 O5 MO5 single 1.865 0.020 1.865 0.020 -MO7 O5 MO7 single 1.865 0.020 1.865 0.020 -MO7 O6 MO2 single 1.865 0.020 1.865 0.020 -MO7 MO2 O7 single 1.960 0.020 1.960 0.020 -MO7 O8 MO2 single 1.865 0.020 1.865 0.020 -MO7 MO2 O18 single 1.960 0.020 1.960 0.020 -MO7 O7 MO3 single 1.960 0.020 1.960 0.020 -MO7 MO3 O9 single 1.960 0.020 1.960 0.020 -MO7 O10 MO3 single 1.865 0.020 1.865 0.020 -MO7 O11 MO3 single 1.865 0.020 1.865 0.020 -MO7 O9 MO4 single 1.960 0.020 1.960 0.020 -MO7 MO4 O12 single 1.960 0.020 1.960 0.020 -MO7 O13 MO4 single 1.865 0.020 1.865 0.020 -MO7 O14 MO4 single 1.865 0.020 1.865 0.020 -MO7 O12 MO5 single 1.960 0.020 1.960 0.020 -MO7 O15 MO5 single 1.865 0.020 1.865 0.020 -MO7 O16 MO5 single 1.865 0.020 1.865 0.020 -MO7 MO5 O19 single 1.960 0.020 1.960 0.020 -MO7 O17 MO6 single 1.865 0.020 1.865 0.020 -MO7 O17 MO7 single 1.865 0.020 1.865 0.020 -MO7 O18 MO6 single 1.960 0.020 1.960 0.020 -MO7 O19 MO7 single 1.960 0.020 1.960 0.020 -MO7 MO6 O20 single 1.960 0.020 1.960 0.020 -MO7 O21 MO6 single 1.865 0.020 1.865 0.020 -MO7 O22 MO6 single 1.865 0.020 1.865 0.020 -MO7 O20 MO7 single 1.960 0.020 1.960 0.020 -MO7 O23 MO7 single 1.865 0.020 1.865 0.020 -MO7 MO7 O24 single 1.865 0.020 1.865 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +MO7 MO1 O1 SING N N 1 1.7 0.02 1.7 0.02 +MO7 MO1 O2 SING N N 2 1.7 0.02 1.7 0.02 +MO7 MO1 O3 SING N N 3 1.7 0.02 1.7 0.02 +MO7 MO1 O4 SING N N 4 1.7 0.02 1.7 0.02 +MO7 MO1 O5 SING N N 5 1.7 0.02 1.7 0.02 +MO7 MO1 O17 SING N N 6 1.7 0.02 1.7 0.02 +MO7 O1 MO5 SING N N 7 1.7 0.02 1.7 0.02 +MO7 O2 MO2 SING N N 8 1.7 0.02 1.7 0.02 +MO7 O2 MO3 SING N N 9 1.7 0.02 1.7 0.02 +MO7 O2 MO6 SING N N 10 1.7 0.02 1.7 0.02 +MO7 O3 MO3 SING N N 11 1.7 0.02 1.7 0.02 +MO7 O3 MO4 SING N N 12 1.7 0.02 1.7 0.02 +MO7 O4 MO2 SING N N 13 1.7 0.02 1.7 0.02 +MO7 O5 MO4 SING N N 14 1.7 0.02 1.7 0.02 +MO7 O5 MO5 SING N N 15 1.7 0.02 1.7 0.02 +MO7 O5 MO7 SING N N 16 1.7 0.02 1.7 0.02 +MO7 MO2 O6 SING N N 17 1.7 0.02 1.7 0.02 +MO7 MO2 O7 SING N N 18 1.7 0.02 1.7 0.02 +MO7 MO2 O8 DOUB N N 19 1.7 0.02 1.7 0.02 +MO7 MO2 O18 SING N N 20 1.7 0.02 1.7 0.02 +MO7 O7 MO3 SING N N 21 1.7 0.02 1.7 0.02 +MO7 MO3 O9 SING N N 22 1.7 0.02 1.7 0.02 +MO7 MO3 O10 SING N N 23 1.7 0.02 1.7 0.02 +MO7 MO3 O11 DOUB N N 24 1.7 0.02 1.7 0.02 +MO7 O9 MO4 SING N N 25 1.7 0.02 1.7 0.02 +MO7 MO4 O12 SING N N 26 1.7 0.02 1.7 0.02 +MO7 MO4 O13 DOUB N N 27 1.7 0.02 1.7 0.02 +MO7 MO4 O14 SING N N 28 1.7 0.02 1.7 0.02 +MO7 O12 MO5 SING N N 29 1.7 0.02 1.7 0.02 +MO7 MO5 O15 DOUB N N 30 1.7 0.02 1.7 0.02 +MO7 MO5 O16 SING N N 31 1.7 0.02 1.7 0.02 +MO7 MO5 O19 SING N N 32 1.7 0.02 1.7 0.02 +MO7 O17 MO6 SING N N 33 1.7 0.02 1.7 0.02 +MO7 O17 MO7 SING N N 34 1.7 0.02 1.7 0.02 +MO7 O18 MO6 SING N N 35 1.7 0.02 1.7 0.02 +MO7 O19 MO7 SING N N 36 1.7 0.02 1.7 0.02 +MO7 MO6 O20 SING N N 37 1.7 0.02 1.7 0.02 +MO7 MO6 O21 SING N N 38 1.7 0.02 1.7 0.02 +MO7 MO6 O22 DOUB N N 39 1.7 0.02 1.7 0.02 +MO7 MO7 O20 SING N N 40 1.7 0.02 1.7 0.02 +MO7 MO7 O23 DOUB N N 41 1.7 0.02 1.7 0.02 +MO7 MO7 O24 SING N N 42 1.7 0.02 1.7 0.02 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +MO7 InChI InChI 1.03 InChI=1S/7Mo.24O/q;;;;;;;;;;;;;;;;;;;;;;;;;6*-1 +MO7 InChIKey InChI 1.03 CFQDGBTUZUJXQE-UHFFFAOYSA-N +MO7 SMILES_CANONICAL CACTVS 3.370 "[O-][Mo]123(=O)|O4[Mo]|5678O[Mo]9([O-])(=O)(O1)O[Mo]%10([O-])(=O)(O|5[Mo]%11([O-])(=O)(O[Mo]%12([O-])(=O)(O6)O[Mo]4([O-])(=O)(O2)[O]7%11%12)O%10)[O]389" +MO7 SMILES CACTVS 3.370 "[O-][Mo]123(=O)|O4[Mo]|5678O[Mo]9([O-])(=O)(O1)O[Mo]%10([O-])(=O)(O|5[Mo]%11([O-])(=O)(O[Mo]%12([O-])(=O)(O6)O[Mo]4([O-])(=O)(O2)[O]7%11%12)O%10)[O]389" +MO7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O-][Mo]123(=O)O[Mo]45(=O)(O16[Mo]7(=O)(O2)(O[Mo]89(=O)(O7[Mo]612(O3)O4[Mo]3(=O)(O18[Mo](=O)(O3)(O9)(O2)[O-])(O5)[O-])[O-])[O-])[O-]" +MO7 SMILES "OpenEye OEToolkits" 1.7.6 "[O-][Mo]123(=O)O[Mo]45(=O)(O16[Mo]7(=O)(O2)(O[Mo]89(=O)(O7[Mo]612(O3)O4[Mo]3(=O)(O18[Mo](=O)(O3)(O9)(O2)[O-])(O5)[O-])[O-])[O-])[O-]" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +MO7 'Create component' 2003-04-15 RCSB +MO7 'Other modification' 2014-03-27 RCSB +MO7 'Modify synonyms' 2020-06-05 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id MO7 +_pdbx_chem_comp_synonyms.name "HEPTAMOLYBDATE [Mo(VI)7O24]6-" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id MO7 +_pdbe_chem_comp_synonyms.name 'HEPTAMOLYBDATE [Mo(VI)7O24]6-' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +MO7 MO1 Mo 0.000 0.000 1 +MO7 O1 O 0.000 0.000 2 +MO7 O2 O 0.000 0.000 3 +MO7 O3 O 0.000 0.000 4 +MO7 O4 O 0.000 0.000 5 +MO7 O5 O 0.000 0.000 6 +MO7 MO2 Mo 0.000 0.000 7 +MO7 O6 O 0.000 0.000 8 +MO7 O7 O 0.000 0.000 9 +MO7 O8 O 0.000 0.000 10 +MO7 MO3 Mo 0.000 0.000 11 +MO7 O9 O 0.000 0.000 12 +MO7 O10 O 0.000 0.000 13 +MO7 O11 O 0.000 0.000 14 +MO7 MO4 Mo 0.000 0.000 15 +MO7 O12 O 0.000 0.000 16 +MO7 O13 O 0.000 0.000 17 +MO7 O14 O 0.000 0.000 18 +MO7 MO5 Mo 0.000 0.000 19 +MO7 O15 O 0.000 0.000 20 +MO7 O16 O 0.000 0.000 21 +MO7 O17 O 0.000 0.000 22 +MO7 O18 O 0.000 0.000 23 +MO7 O19 O 0.000 0.000 24 +MO7 MO6 Mo 0.000 0.000 25 +MO7 MO7 Mo 0.000 0.000 26 +MO7 O20 O 0.000 0.000 27 +MO7 O21 O 0.000 0.000 28 +MO7 O22 O 0.000 0.000 29 +MO7 O23 O 0.000 0.000 30 +MO7 O24 O 0.000 0.000 31 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +MO7 MO1 O1 SINGLE NONE 1 +MO7 MO1 O2 SINGLE NONE 2 +MO7 MO1 O3 SINGLE NONE 3 +MO7 MO1 O4 SINGLE NONE 4 +MO7 MO1 O5 SINGLE NONE 5 +MO7 MO1 O17 SINGLE NONE 6 +MO7 O1 MO5 SINGLE NONE 7 +MO7 O2 MO2 SINGLE NONE 8 +MO7 O2 MO3 SINGLE BEGINWEDGE 9 +MO7 O2 MO6 SINGLE NONE 10 +MO7 O3 MO3 SINGLE NONE 11 +MO7 O3 MO4 SINGLE NONE 12 +MO7 O4 MO2 SINGLE NONE 13 +MO7 O5 MO4 SINGLE BEGINDASH 14 +MO7 O5 MO5 SINGLE NONE 15 +MO7 O5 MO7 SINGLE NONE 16 +MO7 MO2 O6 SINGLE NONE 17 +MO7 MO2 O7 SINGLE NONE 18 +MO7 MO2 O8 SINGLE NONE 19 +MO7 MO2 O18 SINGLE NONE 20 +MO7 O7 MO3 SINGLE NONE 21 +MO7 MO3 O9 SINGLE NONE 22 +MO7 MO3 O10 SINGLE NONE 23 +MO7 MO3 O11 SINGLE NONE 24 +MO7 O9 MO4 SINGLE NONE 25 +MO7 MO4 O12 SINGLE NONE 26 +MO7 MO4 O13 SINGLE NONE 27 +MO7 MO4 O14 SINGLE NONE 28 +MO7 O12 MO5 SINGLE NONE 29 +MO7 MO5 O15 SINGLE NONE 30 +MO7 MO5 O16 SINGLE NONE 31 +MO7 MO5 O19 SINGLE NONE 32 +MO7 O17 MO6 SINGLE NONE 33 +MO7 O17 MO7 SINGLE NONE 34 +MO7 O18 MO6 SINGLE NONE 35 +MO7 O19 MO7 SINGLE NONE 36 +MO7 MO6 O20 SINGLE NONE 37 +MO7 MO6 O21 SINGLE NONE 38 +MO7 MO6 O22 SINGLE NONE 39 +MO7 MO7 O20 SINGLE NONE 40 +MO7 MO7 O23 SINGLE NONE 41 +MO7 MO7 O24 SINGLE NONE 42 + +_pdbe_chem_comp_substructure.comp_id MO7 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'O1[Mo-3]23O[Mo-2]45O[Mo-3]67O[Mo-3]89O[Mo-2]%10%11O[Mo-3]1%12[O+3]2[Mo-6](O%10)(O4)([O+3]86)([O@+8]9%12%11)[O@+8]375' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/7Mo.12O/q-6;4*-3;2*-2;;;;;;;;;2*+3;2*+8' +_pdbe_chem_comp_substructure.substructure_inchikeys HMHANZYRXOWVGG-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +MO7 MO1 S1 1 +MO7 O1 S1 1 +MO7 O2 S1 1 +MO7 O3 S1 1 +MO7 O4 S1 1 +MO7 O5 S1 1 +MO7 MO2 S1 1 +MO7 O7 S1 1 +MO7 MO3 S1 1 +MO7 O9 S1 1 +MO7 MO4 S1 1 +MO7 O12 S1 1 +MO7 MO5 S1 1 +MO7 O17 S1 1 +MO7 O18 S1 1 +MO7 O19 S1 1 +MO7 MO6 S1 1 +MO7 MO7 S1 1 +MO7 O20 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id MO7 +_pdbe_chem_comp_rdkit_properties.exactmw 1069.219 +_pdbe_chem_comp_rdkit_properties.amw 1055.556 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 24 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 14 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 31 +_pdbe_chem_comp_rdkit_properties.NumAtoms 31 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 31 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 166.941 +_pdbe_chem_comp_rdkit_properties.tpsa 337.000 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -8.685 +_pdbe_chem_comp_rdkit_properties.CrippenMR 17.139 +_pdbe_chem_comp_rdkit_properties.chi0v 26.705 +_pdbe_chem_comp_rdkit_properties.chi1v 41.413 +_pdbe_chem_comp_rdkit_properties.chi2v 252.778 +_pdbe_chem_comp_rdkit_properties.chi3v 252.778 +_pdbe_chem_comp_rdkit_properties.chi4v 555.997 +_pdbe_chem_comp_rdkit_properties.chi0n 12.656 +_pdbe_chem_comp_rdkit_properties.chi1n 7.000 +_pdbe_chem_comp_rdkit_properties.chi2n 7.222 +_pdbe_chem_comp_rdkit_properties.chi3n 7.222 +_pdbe_chem_comp_rdkit_properties.chi4n 8.861 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.538 +_pdbe_chem_comp_rdkit_properties.kappa1 18.734 +_pdbe_chem_comp_rdkit_properties.kappa2 1.962 +_pdbe_chem_comp_rdkit_properties.kappa3 0.480 +_pdbe_chem_comp_rdkit_properties.Phi 1.185 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +MO7 UniChem PDBe MO7 +MO7 UniChem PubChem 516863 loop_ _chem_comp_angle.comp_id @@ -160,200 +364,115 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MO7 O24 MO7 O5 90.000 3.000 -MO7 O24 MO7 O17 180.000 3.000 -MO7 O24 MO7 O23 90.000 3.000 -MO7 O24 MO7 O20 90.000 3.000 -MO7 O24 MO7 O19 90.000 3.000 -MO7 O5 MO7 O17 90.000 3.000 -MO7 O5 MO7 O23 144.000 3.000 -MO7 O17 MO7 O23 90.000 3.000 -MO7 O5 MO7 O20 72.000 3.000 -MO7 O17 MO7 O20 90.000 3.000 -MO7 O23 MO7 O20 144.000 3.000 -MO7 O5 MO7 O19 72.000 3.000 -MO7 O17 MO7 O19 90.000 3.000 -MO7 O23 MO7 O19 72.000 3.000 -MO7 O20 MO7 O19 144.000 3.000 -MO7 MO7 O5 MO1 120.000 3.000 -MO7 MO7 O5 MO4 120.000 3.000 -MO7 MO7 O5 MO5 120.000 3.000 -MO7 MO1 O5 MO4 120.000 3.000 -MO7 MO1 O5 MO5 120.000 3.000 -MO7 MO4 O5 MO5 120.000 3.000 -MO7 MO7 O17 MO1 120.000 3.000 -MO7 MO7 O17 MO6 120.000 3.000 -MO7 MO1 O17 MO6 120.000 3.000 -MO7 O17 MO1 O1 90.000 3.000 -MO7 O17 MO1 O2 90.000 3.000 -MO7 O17 MO1 O3 180.000 3.000 -MO7 O17 MO1 O4 90.000 3.000 -MO7 O17 MO1 O5 90.000 3.000 -MO7 O1 MO1 O2 180.000 3.000 -MO7 O1 MO1 O3 90.000 3.000 -MO7 O2 MO1 O3 90.000 3.000 -MO7 O1 MO1 O4 90.000 3.000 -MO7 O2 MO1 O4 90.000 3.000 -MO7 O3 MO1 O4 90.000 3.000 -MO7 O1 MO1 O5 90.000 3.000 -MO7 O2 MO1 O5 90.000 3.000 -MO7 O3 MO1 O5 90.000 3.000 -MO7 O4 MO1 O5 180.000 3.000 -MO7 MO7 O20 MO6 120.000 3.000 -MO7 O20 MO6 O18 144.000 3.000 -MO7 O20 MO6 O21 90.000 3.000 -MO7 O20 MO6 O22 144.000 3.000 -MO7 O20 MO6 O2 72.000 3.000 -MO7 O20 MO6 O17 90.000 3.000 -MO7 O18 MO6 O21 90.000 3.000 -MO7 O18 MO6 O22 72.000 3.000 -MO7 O21 MO6 O22 90.000 3.000 -MO7 O18 MO6 O2 72.000 3.000 -MO7 O21 MO6 O2 90.000 3.000 -MO7 O22 MO6 O2 144.000 3.000 -MO7 O18 MO6 O17 90.000 3.000 -MO7 O21 MO6 O17 180.000 3.000 -MO7 O22 MO6 O17 90.000 3.000 -MO7 O2 MO6 O17 90.000 3.000 -MO7 MO6 O18 MO2 120.000 3.000 -MO7 O18 MO2 O8 144.000 3.000 -MO7 O18 MO2 O6 90.000 3.000 -MO7 O18 MO2 O4 90.000 3.000 -MO7 O18 MO2 O2 72.000 3.000 -MO7 O18 MO2 O7 144.000 3.000 -MO7 O8 MO2 O6 90.000 3.000 -MO7 O8 MO2 O4 90.000 3.000 -MO7 O6 MO2 O4 180.000 3.000 -MO7 O2 MO2 O7 72.000 3.000 -MO7 O8 MO2 O2 144.000 3.000 -MO7 O6 MO2 O2 90.000 3.000 -MO7 O4 MO2 O2 90.000 3.000 -MO7 O8 MO2 O7 72.000 3.000 -MO7 O6 MO2 O7 90.000 3.000 -MO7 O4 MO2 O7 90.000 3.000 -MO7 MO2 O4 MO1 120.000 3.000 -MO7 MO6 O2 MO1 120.000 3.000 -MO7 MO6 O2 MO2 120.000 3.000 -MO7 MO6 O2 MO3 120.000 3.000 -MO7 MO1 O2 MO2 120.000 3.000 -MO7 MO1 O2 MO3 120.000 3.000 -MO7 MO2 O2 MO3 120.000 3.000 -MO7 MO7 O19 MO5 120.000 3.000 -MO7 O19 MO5 O1 90.000 3.000 -MO7 O19 MO5 O15 90.000 3.000 -MO7 O19 MO5 O16 72.000 3.000 -MO7 O19 MO5 O12 144.000 3.000 -MO7 O19 MO5 O5 72.000 3.000 -MO7 O1 MO5 O15 180.000 3.000 -MO7 O1 MO5 O16 90.000 3.000 -MO7 O15 MO5 O16 90.000 3.000 -MO7 O1 MO5 O12 90.000 3.000 -MO7 O15 MO5 O12 90.000 3.000 -MO7 O16 MO5 O12 144.000 3.000 -MO7 O1 MO5 O5 90.000 3.000 -MO7 O15 MO5 O5 90.000 3.000 -MO7 O16 MO5 O5 144.000 3.000 -MO7 O12 MO5 O5 72.000 3.000 -MO7 MO5 O1 MO1 120.000 3.000 -MO7 MO5 O12 MO4 120.000 3.000 -MO7 O12 MO4 O9 144.000 3.000 -MO7 O12 MO4 O13 72.000 3.000 -MO7 O12 MO4 O14 90.000 3.000 -MO7 O12 MO4 O3 90.000 3.000 -MO7 O12 MO4 O5 72.000 3.000 -MO7 O9 MO4 O13 144.000 3.000 -MO7 O9 MO4 O14 90.000 3.000 -MO7 O13 MO4 O14 90.000 3.000 -MO7 O9 MO4 O3 90.000 3.000 -MO7 O13 MO4 O3 90.000 3.000 -MO7 O14 MO4 O3 180.000 3.000 -MO7 O9 MO4 O5 72.000 3.000 -MO7 O13 MO4 O5 144.000 3.000 -MO7 O14 MO4 O5 90.000 3.000 -MO7 O3 MO4 O5 90.000 3.000 -MO7 MO4 O9 MO3 120.000 3.000 -MO7 MO4 O3 MO3 120.000 3.000 -MO7 MO4 O3 MO1 120.000 3.000 -MO7 MO3 O3 MO1 120.000 3.000 -MO7 O3 MO3 O7 90.000 3.000 -MO7 O3 MO3 O10 180.000 3.000 -MO7 O3 MO3 O11 90.000 3.000 -MO7 O3 MO3 O2 90.000 3.000 -MO7 O3 MO3 O9 90.000 3.000 -MO7 O7 MO3 O10 90.000 3.000 -MO7 O7 MO3 O11 72.000 3.000 -MO7 O10 MO3 O11 90.000 3.000 -MO7 O2 MO3 O9 72.000 3.000 -MO7 O7 MO3 O2 72.000 3.000 -MO7 O10 MO3 O2 90.000 3.000 -MO7 O11 MO3 O2 144.000 3.000 -MO7 O7 MO3 O9 144.000 3.000 -MO7 O10 MO3 O9 90.000 3.000 -MO7 O11 MO3 O9 144.000 3.000 -MO7 MO3 O7 MO2 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -MO7 var_1 MO1 O5 MO7 O19 0.000 20.000 1 -MO7 var_2 MO5 O5 MO4 O12 0.000 20.000 1 -MO7 var_3 MO7 O5 MO5 O1 0.000 20.000 1 -MO7 var_4 MO1 O17 MO7 O20 0.000 20.000 1 -MO7 var_5 MO7 O17 MO6 O20 0.000 20.000 1 -MO7 var_6 MO7 O17 MO1 O2 0.000 20.000 1 -MO7 var_7 MO5 O1 MO1 O5 0.000 20.000 1 -MO7 var_8 MO3 O2 MO1 O5 0.000 20.000 1 -MO7 var_9 MO4 O3 MO1 O1 0.000 20.000 1 -MO7 var_10 MO2 O4 MO1 O2 0.000 20.000 1 -MO7 var_11 MO7 O5 MO1 O1 0.000 20.000 1 -MO7 var_12 MO6 O20 MO7 O17 0.000 20.000 1 -MO7 var_13 MO7 O20 MO6 O17 0.000 20.000 1 -MO7 var_14 MO2 O18 MO6 O2 0.000 20.000 1 -MO7 var_15 MO6 O18 MO2 O2 0.000 20.000 1 -MO7 var_16 MO3 O7 MO2 O2 0.000 20.000 1 -MO7 var_17 MO1 O4 MO2 O2 0.000 20.000 1 -MO7 var_18 MO1 O2 MO6 O17 0.000 20.000 1 -MO7 var_19 MO1 O2 MO2 O4 0.000 20.000 1 -MO7 var_20 MO2 O2 MO3 O7 0.000 20.000 1 -MO7 var_21 MO5 O19 MO7 O5 0.000 20.000 1 -MO7 var_22 MO7 O19 MO5 O1 0.000 20.000 1 -MO7 var_23 MO1 O1 MO5 O19 0.000 20.000 1 -MO7 var_24 MO4 O12 MO5 O5 0.000 20.000 1 -MO7 var_25 MO5 O12 MO4 O5 0.000 20.000 1 -MO7 var_26 MO3 O9 MO4 O5 0.000 20.000 1 -MO7 var_27 MO3 O3 MO4 O12 0.000 20.000 1 -MO7 var_28 MO4 O3 MO3 O7 0.000 20.000 1 -MO7 var_29 MO4 O9 MO3 O2 0.000 20.000 1 -MO7 var_30 MO2 O7 MO3 O2 0.000 20.000 1 +MO7 O17 MO1 O2 90.0 5.0 +MO7 O17 MO1 O4 90.0 5.0 +MO7 O17 MO1 O5 90.0 5.0 +MO7 O17 MO1 O1 90.0 5.0 +MO7 O17 MO1 O3 180.0 5.0 +MO7 O2 MO1 O4 90.0 5.0 +MO7 O2 MO1 O5 90.0 5.0 +MO7 O2 MO1 O1 180.0 5.0 +MO7 O2 MO1 O3 90.0 5.0 +MO7 O4 MO1 O5 180.0 5.0 +MO7 O4 MO1 O1 90.0 5.0 +MO7 O4 MO1 O3 90.0 5.0 +MO7 O5 MO1 O1 90.0 5.0 +MO7 O5 MO1 O3 90.0 5.0 +MO7 O1 MO1 O3 90.0 5.0 +MO7 O2 MO2 O4 90.0 5.0 +MO7 O2 MO2 O6 90.0 5.0 +MO7 O2 MO2 O7 90.0 5.0 +MO7 O2 MO2 O18 90.0 5.0 +MO7 O2 MO2 O8 180.0 5.0 +MO7 O4 MO2 O6 180.0 5.0 +MO7 O4 MO2 O7 90.0 5.0 +MO7 O4 MO2 O18 90.0 5.0 +MO7 O4 MO2 O8 90.0 5.0 +MO7 O6 MO2 O7 90.0 5.0 +MO7 O6 MO2 O18 90.0 5.0 +MO7 O6 MO2 O8 90.0 5.0 +MO7 O7 MO2 O18 180.0 5.0 +MO7 O7 MO2 O8 90.0 5.0 +MO7 O18 MO2 O8 90.0 5.0 +MO7 O2 MO3 O7 90.0 5.0 +MO7 O2 MO3 O9 90.0 5.0 +MO7 O2 MO3 O10 90.0 5.0 +MO7 O2 MO3 O3 90.0 5.0 +MO7 O2 MO3 O11 180.0 5.0 +MO7 O7 MO3 O9 180.0 5.0 +MO7 O7 MO3 O10 90.0 5.0 +MO7 O7 MO3 O3 90.0 5.0 +MO7 O7 MO3 O11 90.0 5.0 +MO7 O9 MO3 O10 90.0 5.0 +MO7 O9 MO3 O3 90.0 5.0 +MO7 O9 MO3 O11 90.0 5.0 +MO7 O10 MO3 O3 180.0 5.0 +MO7 O10 MO3 O11 90.0 5.0 +MO7 O3 MO3 O11 90.0 5.0 +MO7 O14 MO4 O5 90.0 5.0 +MO7 O14 MO4 O9 90.0 5.0 +MO7 O14 MO4 O3 180.0 5.0 +MO7 O14 MO4 O12 90.0 5.0 +MO7 O14 MO4 O13 90.0 5.0 +MO7 O5 MO4 O9 90.0 5.0 +MO7 O5 MO4 O3 90.0 5.0 +MO7 O5 MO4 O12 90.0 5.0 +MO7 O5 MO4 O13 180.0 5.0 +MO7 O9 MO4 O3 90.0 5.0 +MO7 O9 MO4 O12 180.0 5.0 +MO7 O9 MO4 O13 90.0 5.0 +MO7 O3 MO4 O12 90.0 5.0 +MO7 O3 MO4 O13 90.0 5.0 +MO7 O12 MO4 O13 90.0 5.0 +MO7 O19 MO5 O15 90.0 5.0 +MO7 O19 MO5 O5 90.0 5.0 +MO7 O19 MO5 O16 90.0 5.0 +MO7 O19 MO5 O1 90.0 5.0 +MO7 O19 MO5 O12 180.0 5.0 +MO7 O15 MO5 O5 90.0 5.0 +MO7 O15 MO5 O16 90.0 5.0 +MO7 O15 MO5 O1 180.0 5.0 +MO7 O15 MO5 O12 90.0 5.0 +MO7 O5 MO5 O16 180.0 5.0 +MO7 O5 MO5 O1 90.0 5.0 +MO7 O5 MO5 O12 90.0 5.0 +MO7 O16 MO5 O1 90.0 5.0 +MO7 O16 MO5 O12 90.0 5.0 +MO7 O1 MO5 O12 90.0 5.0 +MO7 O20 MO6 O17 90.0 5.0 +MO7 O20 MO6 O22 90.0 5.0 +MO7 O20 MO6 O2 90.0 5.0 +MO7 O20 MO6 O18 180.0 5.0 +MO7 O20 MO6 O21 90.0 5.0 +MO7 O17 MO6 O22 90.0 5.0 +MO7 O17 MO6 O2 90.0 5.0 +MO7 O17 MO6 O18 90.0 5.0 +MO7 O17 MO6 O21 180.0 5.0 +MO7 O22 MO6 O2 180.0 5.0 +MO7 O22 MO6 O18 90.0 5.0 +MO7 O22 MO6 O21 90.0 5.0 +MO7 O2 MO6 O18 90.0 5.0 +MO7 O2 MO6 O21 90.0 5.0 +MO7 O18 MO6 O21 90.0 5.0 +MO7 O19 MO7 O23 90.0 5.0 +MO7 O19 MO7 O20 180.0 5.0 +MO7 O19 MO7 O24 90.0 5.0 +MO7 O19 MO7 O17 90.0 5.0 +MO7 O19 MO7 O5 90.0 5.0 +MO7 O23 MO7 O20 90.0 5.0 +MO7 O23 MO7 O24 90.0 5.0 +MO7 O23 MO7 O17 90.0 5.0 +MO7 O23 MO7 O5 180.0 5.0 +MO7 O20 MO7 O24 90.0 5.0 +MO7 O20 MO7 O17 90.0 5.0 +MO7 O20 MO7 O5 90.0 5.0 +MO7 O24 MO7 O17 180.0 5.0 +MO7 O24 MO7 O5 90.0 5.0 +MO7 O17 MO7 O5 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MO7 chir_01 O2 MO1 MO2 MO3 positiv . . . . . -MO7 chir_02 O3 MO1 MO3 MO4 negativ . . . . . -MO7 chir_03 O5 MO1 MO4 MO5 positiv . . . . . -MO7 chir_04 O17 MO1 MO6 MO7 positiv . . . . . -MO7 chir_05 MO1 O1 O2 O3 cross4 O5 O17 O4 . . -MO7 chir_06 MO2 O6 O4 O2 cross5 O7 O8 . O18 . -MO7 chir_07 MO3 O10 O3 O7 cross5 O2 O9 . O11 . -MO7 chir_08 MO4 O14 O3 O12 cross5 O13 . O9 O5 . -MO7 chir_09 MO5 O15 O1 O19 cross5 O16 . O12 O5 . -MO7 chir_10 MO6 O21 O17 O18 cross5 O22 . O20 O2 . -MO7 chir_11 MO7 O24 O17 O5 cross5 O20 . O23 O19 . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MO7 servalcat 0.4.62 'optimization tool' diff --git a/m/MOM.cif b/m/MOM.cif index ca0011a4e0..a4a7bae081 100644 --- a/m/MOM.cif +++ b/m/MOM.cif @@ -7,23 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOM MOM 'HYDROXY(DIOXO)MOLYBDENUM ' NON-POLYMER 5 4 . +MOM MOM HYDROXY(DIOXO)MOLYBDENUM NON-POLYMER 4 3 . data_comp_MOM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOM OM2 O O 0.000 0.000 0.000 0.000 -MOM MO1 MO MO 0.000 0.909 1.094 -1.145 -MOM OM1 O O 0.000 2.941 1.013 -0.682 -MOM OM3 O OH1 0.000 0.709 2.933 -0.416 -MOM HM3 H H 0.000 0.205 3.063 0.389 +MOM MO1 MO1 MO MO 5.00 149.064 46.006 32.441 +MOM OM3 OM3 O OC -1 148.454 47.455 32.976 +MOM OM1 OM1 O O -2 150.407 46.220 33.393 +MOM OM2 OM2 O O -2 148.303 45.224 33.692 +MOM HM3 HM3 H H 0 147.441 47.417 32.949 loop_ _chem_comp_tree.comp_id @@ -33,23 +35,33 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MOM OM2 n/a MO1 START MOM MO1 OM2 OM3 . -MOM OM1 MO1 . . +MOM OM1 MO1 . . MOM OM3 MO1 HM3 . -MOM HM3 OM3 . END +MOM HM3 OM3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MOM OM3 O(H) +MOM OM1 O +MOM OM2 O +MOM HM3 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOM OM3 MO1 single 2.059 0.020 2.059 0.020 -MOM OM1 MO1 double 1.865 0.020 1.865 0.020 -MOM MO1 OM2 double 1.865 0.020 1.865 0.020 -MOM HM3 OM3 single 0.970 0.012 0.967 0.020 +MOM MO1 OM3 SING n 1.66 0.02 1.66 0.02 +MOM MO1 OM1 DOUB n 1.66 0.02 1.66 0.02 +MOM MO1 OM2 DOUB n 1.66 0.02 1.66 0.02 +MOM OM3 HM3 SINGLE n 0.966 0.0059 1.014 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,34 +70,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOM OM2 MO1 OM1 90.000 3.000 -MOM OM2 MO1 OM3 90.000 3.000 -MOM OM1 MO1 OM3 90.000 3.000 -MOM MO1 OM3 HM3 120.000 3.000 +MOM MO1 OM3 HM3 109.00 5.0 +MOM OM3 MO1 OM1 90.0 5.0 +MOM OM3 MO1 OM2 90.0 5.0 +MOM OM1 MO1 OM2 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -MOM var_1 HM3 OM3 MO1 OM2 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MOM acedrg 287 "dictionary generator" +MOM acedrg_database 12 "data source" +MOM rdkit 2019.09.1 "Chemoinformatics tool" +MOM servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MOM chir_01 MO1 OM3 . OM2 cross4 OM1 . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MOM servalcat 0.4.62 'optimization tool' diff --git a/m/MOO.cif b/m/MOO.cif index b5c14d8e52..eac505bf9f 100644 --- a/m/MOO.cif +++ b/m/MOO.cif @@ -7,49 +7,244 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOO MOO 'MOLYBDATE ION ' NON-POLYMER 5 5 . +MOO MOO moo NON-POLYMER 1 1 '.' data_comp_MOO +_chem_comp.id MOO +_chem_comp.name "MOLYBDATE ION" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo O4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms MOLYBDATE +_chem_comp.pdbx_formal_charge -2 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2021-03-01 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 159.938 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code MOO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 1AMF +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -MOO O4 O O -1.000 0.000 0.000 0.000 -MOO MO MO MO 0.000 1.034 0.348 1.323 -MOO O1 O O 0.000 0.497 -0.544 2.660 -MOO O2 O O 0.000 2.643 -0.112 0.938 -MOO O3 O O -1.000 1.151 2.018 1.610 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -MOO O4 n/a MO START -MOO MO O4 O3 . -MOO O1 MO . . -MOO O2 MO . . -MOO O3 MO . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +MOO MO MO MO MO 0 0 N N N N N N 34.327 35.344 29.539 MO MOO 1 +MOO O1 O1 O O 0 1 N N N N N N 33.586 34.309 30.657 O1 MOO 2 +MOO O2 O2 O O 0 1 N N N N N N 35.790 35.950 30.202 O2 MOO 3 +MOO O3 O3 O O -1 1 N N N N N N 33.430 36.745 29.197 O3 MOO 4 +MOO O4 O4 O O -1 1 N N N N N N 34.664 34.442 28.120 O4 MOO 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOO O1 MO double 1.865 0.020 1.865 0.020 -MOO O2 MO double 1.865 0.020 1.865 0.020 -MOO O3 MO single 1.865 0.020 1.865 0.020 -MOO MO O4 single 1.865 0.020 1.865 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +MOO MO O1 DOUB N N 1 1.75 0.03 1.75 0.03 +MOO MO O2 DOUB N N 2 1.75 0.03 1.75 0.03 +MOO MO O3 SING N N 3 1.75 0.03 1.75 0.03 +MOO MO O4 SING N N 4 1.75 0.03 1.75 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +MOO SMILES ACDLabs 10.04 "[O-][Mo]([O-])(=O)=O" +MOO SMILES_CANONICAL CACTVS 3.341 "[O-][Mo]([O-])(=O)=O" +MOO SMILES CACTVS 3.341 "[O-][Mo]([O-])(=O)=O" +MOO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][Mo](=O)(=O)[O-]" +MOO SMILES "OpenEye OEToolkits" 1.5.0 "[O-][Mo](=O)(=O)[O-]" +MOO InChI InChI 1.03 InChI=1S/Mo.4O/q;;;2*-1 +MOO InChIKey InChI 1.03 MEFBJEMVZONFCJ-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +MOO "SYSTEMATIC NAME" ACDLabs 10.04 dioxido(dioxo)molybdenum +MOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxido-dioxo-molybdenum + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +MOO 'Create component' 1999-07-08 RCSB +MOO 'Modify descriptor' 2011-06-04 RCSB +MOO 'Modify synonyms' 2021-03-01 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id MOO +_pdbx_chem_comp_synonyms.name MOLYBDATE +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_drugbank_details.comp_id MOO +_pdbe_chem_comp_drugbank_details.drugbank_id DB15878 +_pdbe_chem_comp_drugbank_details.type 'small molecule' +_pdbe_chem_comp_drugbank_details.name Molybdate +_pdbe_chem_comp_drugbank_details.description ? +_pdbe_chem_comp_drugbank_details.cas_number 14259-85-9 +_pdbe_chem_comp_drugbank_details.mechanism_of_action ? + +loop_ +_pdbe_chem_comp_synonyms.comp_id +_pdbe_chem_comp_synonyms.name +_pdbe_chem_comp_synonyms.provenance +_pdbe_chem_comp_synonyms.type +MOO MOLYBDATE wwPDB ? +MOO Molybdate DrugBank ? +MOO 'Molybdate ion' DrugBank ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +MOO MO Mo 4.299 0.000 1 +MOO O1 O 5.598 0.750 2 +MOO O2 O 3.000 -0.750 3 +MOO O3 O 3.549 1.299 4 +MOO O4 O 5.049 -1.299 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +MOO MO O1 DOUBLE NONE 1 +MOO MO O2 DOUBLE NONE 2 +MOO MO O3 SINGLE NONE 3 +MOO MO O4 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id MOO +_pdbe_chem_comp_rdkit_properties.exactmw 161.886 +_pdbe_chem_comp_rdkit_properties.amw 159.936 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 31.771 +_pdbe_chem_comp_rdkit_properties.tpsa 80.260 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.618 +_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 +_pdbe_chem_comp_rdkit_properties.chi0v 4.048 +_pdbe_chem_comp_rdkit_properties.chi1v 3.944 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.041 +_pdbe_chem_comp_rdkit_properties.chi1n 0.667 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.208 +_pdbe_chem_comp_rdkit_properties.kappa1 5.208 +_pdbe_chem_comp_rdkit_properties.kappa2 1.124 +_pdbe_chem_comp_rdkit_properties.kappa3 472.935 +_pdbe_chem_comp_rdkit_properties.Phi 1.171 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +MOO UniChem DrugBank DB15878 +MOO UniChem PDBe MOO +MOO UniChem ChEBI 36264 +MOO UniChem fdasrs O0L10E6352 +MOO UniChem PubChem 24621 +MOO UniChem ACTor 14259-85-9 +MOO UniChem MetaboLights MTBLC36264 +MOO UniChem BRENDA 228504 +MOO UniChem BRENDA 2413 +MOO UniChem BRENDA 32295 +MOO UniChem BRENDA 49215 +MOO UniChem BRENDA 509 +MOO UniChem Rhea 36264 +MOO UniChem rxnorm 'MOLYBDATE ION' +MOO UniChem 'Probes And Drugs' PD143852 +MOO UniChem BindingDb 50159781 +MOO UniChem ACTor 11116-47-5 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +MOO MO -0.000 0.050 0.002 ETKDGv3 1 +MOO O1 -0.219 1.048 1.504 ETKDGv3 2 +MOO O2 0.210 1.149 -1.430 ETKDGv3 3 +MOO O3 -1.639 -1.122 -0.278 ETKDGv3 4 +MOO O4 1.648 -1.125 0.202 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +253,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOO O4 MO O1 90.000 3.000 -MOO O4 MO O2 90.000 3.000 -MOO O4 MO O3 90.000 3.000 -MOO O1 MO O2 90.000 3.000 -MOO O1 MO O3 90.000 3.000 -MOO O2 MO O3 90.000 3.000 +MOO O1 MO O2 109.391 4.192 +MOO O1 MO O3 109.391 4.192 +MOO O1 MO O4 109.391 4.192 +MOO O2 MO O3 109.391 4.192 +MOO O2 MO O4 109.391 4.192 +MOO O3 MO O4 109.391 4.192 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MOO chir_01 MO O4 O1 O2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MOO servalcat 0.4.62 'optimization tool' diff --git a/m/MOS.cif b/m/MOS.cif index 014110b0a9..6d119c1a3d 100644 --- a/m/MOS.cif +++ b/m/MOS.cif @@ -7,23 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOS MOS 'DIOXOTHIOMOLYBDENUM(VI) ION ' NON-POLYMER 5 4 . +MOS MOS "DIOXOTHIOMOLYBDENUM(VI) ION" NON-POLYMER 4 3 . data_comp_MOS + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOS O2 O O 0.000 0.000 0.000 0.000 -MOS MO MO MO 0.000 -1.691 -0.416 0.067 -MOS O1 O O 0.000 -2.556 0.470 -1.160 -MOS S S SH1 0.000 -2.569 0.143 2.227 -MOS H1 H H 0.000 -1.912 -0.531 3.171 +MOS MO MO MO MO 5.00 66.568 -4.257 43.392 +MOS S S S S1 -1 65.644 -2.988 41.603 +MOS O1 O1 O O -2 68.521 -4.416 42.990 +MOS O2 O2 O O -2 66.045 -6.149 43.007 +MOS H1 H1 H HSH1 0 64.422 -3.030 41.662 loop_ _chem_comp_tree.comp_id @@ -32,24 +34,34 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type MOS O2 n/a MO START -MOS MO O2 S . -MOS O1 MO . . -MOS S MO H1 . -MOS H1 S . END +MOS MO O2 S . +MOS O1 MO . . +MOS S MO H1 . +MOS H1 S . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MOS S S(H) +MOS O1 O +MOS O2 O +MOS H1 H(S) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOS S MO single 2.350 0.020 2.350 0.020 -MOS O1 MO double 1.865 0.020 1.865 0.020 -MOS MO O2 double 1.865 0.020 1.865 0.020 -MOS H1 S single 1.338 0.010 1.171 0.208 +MOS MO S SING n 2.38 0.04 2.38 0.04 +MOS MO O1 DOUB n 2.0 0.01 2.0 0.01 +MOS MO O2 DOUB n 2.0 0.01 2.0 0.01 +MOS S H1 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,29 +70,21 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOS O2 MO O1 90.000 3.000 -MOS O2 MO S 90.000 3.000 -MOS O1 MO S 90.000 3.000 -MOS MO S H1 109.500 3.000 +MOS MO S H1 109.47 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -MOS var_1 O2 MO S H1 -59.947 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MOS acedrg 289 "dictionary generator" +MOS acedrg_database 12 "data source" +MOS rdkit 2019.09.1 "Chemoinformatics tool" +MOS servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MOS chir_01 MO O2 O1 S both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MOS servalcat 0.4.62 'optimization tool' diff --git a/m/MOW.cif b/m/MOW.cif index 67cf40f0f7..f710072a2e 100644 --- a/m/MOW.cif +++ b/m/MOW.cif @@ -7,22 +7,24 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOW MOW 'Oxo(sulfanyl)molybdenum(IV) ION ' NON-POLYMER 4 3 . +MOW MOW "Oxo(sulfanyl)molybdenum(IV) ION" NON-POLYMER 3 2 . data_comp_MOW + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOW O1 O O 0.000 0.000 0.000 0.000 -MOW MO1 MO MO 0.000 -1.574 -0.749 0.000 -MOW S1 S SH1 0.000 -3.551 0.612 0.000 -MOW HS H H 0.000 -3.214 1.901 0.000 +MOW MO1 MO1 MO MO 3.00 98.500 -4.257 105.706 +MOW S1 S1 S S1 -1 99.402 -6.273 106.565 +MOW O1 O1 O O -2 99.910 -3.465 106.082 +MOW HS HS H HSH1 0 98.489 -7.025 106.885 loop_ _chem_comp_tree.comp_id @@ -30,23 +32,32 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MOW O1 n/a MO1 START -MOW MO1 O1 S1 . -MOW S1 MO1 HS . -MOW HS S1 . END +MOW O1 n/a MO1 START +MOW MO1 O1 S1 . +MOW S1 MO1 HS . +MOW HS S1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MOW S1 S(H) +MOW O1 O +MOW HS H(S) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOW HS S1 single 1.338 0.010 1.171 0.208 -MOW S1 MO1 single 2.350 0.020 2.350 0.020 -MOW MO1 O1 double 1.865 0.020 1.865 0.020 +MOW MO1 S1 SING n 2.37 0.1 2.37 0.1 +MOW MO1 O1 DOUB n 1.66 0.02 1.66 0.02 +MOW S1 HS SINGLE n 1.338 0.0100 1.225 0.0200 loop_ _chem_comp_angle.comp_id @@ -55,32 +66,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOW O1 MO1 S1 120.000 3.000 -MOW MO1 S1 HS 109.500 3.000 +MOW MO1 S1 HS 109.47 5.0 +MOW S1 MO1 O1 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -MOW var_1 HS S1 MO1 O1 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MOW acedrg 290 "dictionary generator" +MOW acedrg_database 12 "data source" +MOW rdkit 2019.09.1 "Chemoinformatics tool" +MOW servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MOW chir_01 MO1 . . O1 cross3 S1 . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MOW servalcat 0.4.62 'optimization tool' diff --git a/m/MP1.cif b/m/MP1.cif index ecc32ab843..451e07617f 100644 --- a/m/MP1.cif +++ b/m/MP1.cif @@ -7,99 +7,101 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MP1 MP1 'N-METHYLMESOPORPHYRIN CONTAINING COP' NON-POLYMER 81 44 . +MP1 MP1 "N-METHYLMESOPORPHYRIN CONTAINING COPPER" NON-POLYMER 80 43 . data_comp_MP1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MP1 O42 O OC -0.500 0.000 0.000 0.000 -MP1 C49 C C 0.000 0.825 0.166 -0.925 -MP1 O41 O OC -0.500 0.521 0.084 -2.136 -MP1 C48 C CH2 0.000 2.268 0.548 -0.616 -MP1 H481 H H 0.000 2.233 1.154 0.292 -MP1 H482 H H 0.000 2.604 1.167 -1.451 -MP1 C47 C CH2 0.000 3.271 -0.653 -0.412 -MP1 H471 H H 0.000 3.322 -1.279 -1.305 -MP1 H472 H H 0.000 2.982 -1.265 0.444 -MP1 C42 C CR5 0.000 4.584 -0.049 -0.162 -MP1 C43 C CR5 0.000 5.162 0.232 1.055 -MP1 C46 C CH3 0.000 4.470 -0.104 2.319 -MP1 H463 H H 0.000 3.547 0.409 2.355 -MP1 H462 H H 0.000 4.302 -1.147 2.356 -MP1 H461 H H 0.000 5.075 0.190 3.134 -MP1 C44 C CR5 0.000 6.433 0.919 0.727 -MP1 C45 C C1 0.000 7.377 1.522 1.660 -MP1 H45 H H 0.000 7.248 1.410 2.724 -MP1 C11 C CR5 0.000 8.488 2.273 1.127 -MP1 N4 N NR5 0.000 6.570 0.950 -0.701 -MP1 CU CU CU 0.000 8.054 1.787 -2.019 -MP1 C41 C CR5 0.000 5.429 0.346 -1.256 -MP1 C35 C C1 0.000 5.057 0.170 -2.707 -MP1 H35 H H 0.000 4.047 -0.140 -2.918 -MP1 C34 C CR5 0.000 5.902 0.371 -3.810 -MP1 N3 N NR5 0.000 7.217 0.968 -3.719 -MP1 C33 C CR5 0.000 5.623 0.045 -5.216 -MP1 C37 C CH2 0.000 4.302 -0.575 -5.639 -MP1 H371 H H 0.000 4.145 -0.125 -6.621 -MP1 H372 H H 0.000 3.606 -0.135 -4.922 -MP1 C38 C CH2 0.000 4.068 -2.055 -5.722 -MP1 H381 H H 0.000 4.298 -2.434 -4.724 -MP1 H382 H H 0.000 4.814 -2.420 -6.430 -MP1 C39 C C 0.000 2.674 -2.540 -6.148 -MP1 O32 O OC -0.500 1.750 -2.497 -5.306 -MP1 O31 O OC -0.500 2.500 -2.984 -7.304 -MP1 C32 C CR5 0.000 6.694 0.431 -6.065 -MP1 C36 C CH3 0.000 6.741 0.631 -7.680 -MP1 H363 H H 0.000 6.677 1.666 -7.938 -MP1 H362 H H 0.000 7.651 0.245 -8.087 -MP1 H361 H H 0.000 5.927 0.123 -8.151 -MP1 C31 C CR5 0.000 7.662 0.985 -5.022 -MP1 C25 C C1 0.000 8.831 1.489 -5.411 -MP1 H25 H H 0.000 9.104 1.405 -6.450 -MP1 C24 C CR5 0.000 9.719 2.119 -4.545 -MP1 N2 N NR5 0.000 9.590 2.351 -3.096 -MP1 C23 C CR5 0.000 10.900 2.643 -5.114 -MP1 C27 C CH2 0.000 11.193 2.502 -6.674 -MP1 H271 H H 0.000 11.536 3.487 -6.997 -MP1 H272 H H 0.000 10.227 2.285 -7.134 -MP1 C28 C CH3 0.000 12.229 1.423 -7.105 -MP1 H283 H H 0.000 13.172 1.628 -6.662 -MP1 H282 H H 0.000 11.903 0.461 -6.793 -MP1 H281 H H 0.000 12.337 1.425 -8.162 -MP1 C22 C CR5 0.000 11.564 3.278 -3.942 -MP1 C26 C CH3 0.000 12.893 4.027 -3.944 -MP1 H263 H H 0.000 12.746 5.016 -3.590 -MP1 H262 H H 0.000 13.585 3.529 -3.314 -MP1 H261 H H 0.000 13.282 4.063 -4.930 -MP1 C21 C CR5 0.000 10.716 3.025 -2.737 -MP1 C15 C C1 0.000 10.952 3.430 -1.418 -MP1 H15 H H 0.000 11.848 3.993 -1.212 -MP1 C14 C CR5 0.000 10.070 3.140 -0.325 -MP1 N1 N NT 0.000 9.181 2.089 -0.189 -MP1 C1 C CH3 0.000 9.698 0.591 -0.393 -MP1 H13 H H 0.000 8.881 -0.099 -0.399 -MP1 H12 H H 0.000 10.221 0.489 -1.320 -MP1 H11 H H 0.000 10.364 0.305 0.393 -MP1 C13 C CR5 0.000 9.999 4.024 0.913 -MP1 C17 C CH2 0.000 10.926 5.270 1.035 -MP1 H171 H H 0.000 10.314 6.172 1.106 -MP1 H172 H H 0.000 11.567 5.334 0.154 -MP1 C18 C CH3 0.000 11.816 5.136 2.326 -MP1 H183 H H 0.000 11.200 5.072 3.192 -MP1 H182 H H 0.000 12.416 4.260 2.269 -MP1 H181 H H 0.000 12.454 5.982 2.422 -MP1 C12 C CR5 0.000 9.018 3.485 1.806 -MP1 C16 C CH3 0.000 8.487 3.978 3.196 -MP1 H163 H H 0.000 7.448 4.194 3.137 -MP1 H162 H H 0.000 8.638 3.226 3.934 -MP1 H161 H H 0.000 9.003 4.859 3.496 +MP1 CU CU CU CU 1.00 15.494 18.652 9.761 +MP1 C1 C1 C CH3 0 16.205 18.710 11.874 +MP1 N1 N1 N NR5 0 15.052 19.599 11.646 +MP1 C11 C11 C CR5 0 13.660 19.280 11.834 +MP1 C12 C12 C CR5 0 12.872 20.488 11.669 +MP1 C13 C13 C CR5 0 13.748 21.536 11.343 +MP1 C14 C14 C CR5 0 15.101 20.996 11.310 +MP1 C15 C15 C C1 0 16.253 21.721 11.081 +MP1 C16 C16 C CH3 0 11.369 20.562 11.727 +MP1 C17 C17 C CH2 0 13.385 22.961 10.994 +MP1 C18 C18 C CH3 0 13.321 23.866 12.216 +MP1 N2 N2 N NRD5 0 16.826 20.279 9.191 +MP1 C21 C21 C CR5 0 17.085 21.394 9.945 +MP1 C22 C22 C CR5 0 18.170 22.048 9.431 +MP1 C23 C23 C CR5 0 18.588 21.339 8.339 +MP1 C24 C24 C CR5 0 17.742 20.251 8.201 +MP1 C25 C25 C C1 0 17.777 19.232 7.239 +MP1 C26 C26 C CH3 0 18.791 23.315 9.956 +MP1 C27 C27 C CH2 0 19.760 21.679 7.453 +MP1 C28 C28 C CH3 0 21.046 20.992 7.893 +MP1 N3 N3 N NRD5 -1 16.164 17.588 8.093 +MP1 C31 C31 C CR5 0 17.080 18.008 7.166 +MP1 C32 C32 C CR5 0 17.200 17.052 6.184 +MP1 C33 C33 C CR5 0 16.349 16.029 6.497 +MP1 C34 C34 C CR5 0 15.719 16.363 7.683 +MP1 C35 C35 C C1 0 14.770 15.583 8.375 +MP1 C36 C36 C CH3 0 18.090 17.112 4.968 +MP1 C37 C37 C CH2 0 16.143 14.762 5.704 +MP1 C38 C38 C CH2 0 17.027 13.601 6.149 +MP1 C39 C39 C C 0 16.825 12.311 5.359 +MP1 O31 O31 O OC -1 17.611 12.071 4.419 +MP1 O32 O32 O O 0 15.884 11.561 5.693 +MP1 N4 N4 N NRD5 0 14.120 17.023 10.195 +MP1 C41 C41 C CR5 0 14.080 15.828 9.569 +MP1 C42 C42 C CR5 0 13.299 14.957 10.310 +MP1 C43 C43 C CR5 0 12.837 15.645 11.397 +MP1 C44 C44 C CR5 0 13.346 16.912 11.320 +MP1 C45 C45 C C1 0 13.169 18.043 12.201 +MP1 C46 C46 C CH3 0 11.941 15.097 12.476 +MP1 C47 C47 C CH2 0 12.996 13.519 9.973 +MP1 C48 C48 C CH2 0 11.753 13.326 9.110 +MP1 C49 C49 C C 0 11.489 11.882 8.692 +MP1 O41 O41 O OC -1 11.886 11.516 7.566 +MP1 O42 O42 O O 0 10.889 11.140 9.498 +MP1 H11 H11 H H 0 16.948 18.946 11.307 +MP1 H12 H12 H H 0 15.970 17.787 11.726 +MP1 H13 H13 H H 0 16.495 18.799 12.796 +MP1 H15 H15 H H 0 16.357 22.555 11.496 +MP1 H161 H161 H H 0 11.094 21.428 12.069 +MP1 H162 H162 H H 0 11.025 19.871 12.315 +MP1 H163 H163 H H 0 11.003 20.437 10.837 +MP1 H171 H171 H H 0 12.511 22.975 10.540 +MP1 H172 H172 H H 0 14.048 23.323 10.363 +MP1 H181 H181 H H 0 13.084 24.771 11.940 +MP1 H182 H182 H H 0 14.190 23.880 12.657 +MP1 H183 H183 H H 0 12.648 23.530 12.836 +MP1 H25 H25 H H 0 18.394 19.386 6.540 +MP1 H261 H261 H H 0 19.748 23.192 10.062 +MP1 H262 H262 H H 0 18.405 23.545 10.816 +MP1 H263 H263 H H 0 18.629 24.039 9.329 +MP1 H271 H271 H H 0 19.904 22.653 7.448 +MP1 H272 H272 H H 0 19.557 21.409 6.528 +MP1 H281 H281 H H 0 21.772 21.242 7.292 +MP1 H282 H282 H H 0 20.925 20.025 7.869 +MP1 H283 H283 H H 0 21.269 21.267 8.801 +MP1 H35 H35 H H 0 14.581 14.741 7.988 +MP1 H361 H361 H H 0 18.344 16.217 4.693 +MP1 H362 H362 H H 0 18.897 17.610 5.170 +MP1 H363 H363 H H 0 17.617 17.548 4.241 +MP1 H371 H371 H H 0 16.307 14.935 4.752 +MP1 H372 H372 H H 0 15.203 14.484 5.770 +MP1 H381 H381 H H 0 16.853 13.417 7.101 +MP1 H382 H382 H H 0 17.971 13.873 6.069 +MP1 H45 H45 H H 0 12.526 17.992 12.883 +MP1 H461 H461 H H 0 11.866 15.734 13.204 +MP1 H462 H462 H H 0 12.313 14.269 12.820 +MP1 H463 H463 H H 0 11.059 14.924 12.108 +MP1 H471 H471 H H 0 12.889 13.000 10.800 +MP1 H472 H472 H H 0 13.765 13.129 9.503 +MP1 H481 H481 H H 0 11.843 13.876 8.297 +MP1 H482 H482 H H 0 10.968 13.658 9.605 loop_ _chem_comp_tree.comp_id @@ -107,193 +109,279 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MP1 O42 n/a C49 START -MP1 C49 O42 C48 . -MP1 O41 C49 . . -MP1 C48 C49 C47 . -MP1 H481 C48 . . -MP1 H482 C48 . . -MP1 C47 C48 C42 . -MP1 H471 C47 . . -MP1 H472 C47 . . -MP1 C42 C47 C41 . -MP1 C43 C42 C44 . -MP1 C46 C43 H461 . -MP1 H463 C46 . . -MP1 H462 C46 . . -MP1 H461 C46 . . -MP1 C44 C43 N4 . -MP1 C45 C44 C11 . -MP1 H45 C45 . . -MP1 C11 C45 . . -MP1 N4 C44 CU . -MP1 CU N4 . . -MP1 C41 C42 C35 . -MP1 C35 C41 C34 . -MP1 H35 C35 . . -MP1 C34 C35 C33 . -MP1 N3 C34 . . -MP1 C33 C34 C32 . -MP1 C37 C33 C38 . -MP1 H371 C37 . . -MP1 H372 C37 . . -MP1 C38 C37 C39 . -MP1 H381 C38 . . -MP1 H382 C38 . . -MP1 C39 C38 O31 . -MP1 O32 C39 . . -MP1 O31 C39 . . -MP1 C32 C33 C31 . -MP1 C36 C32 H361 . -MP1 H363 C36 . . -MP1 H362 C36 . . -MP1 H361 C36 . . -MP1 C31 C32 C25 . -MP1 C25 C31 C24 . -MP1 H25 C25 . . -MP1 C24 C25 C23 . -MP1 N2 C24 . . -MP1 C23 C24 C22 . -MP1 C27 C23 C28 . -MP1 H271 C27 . . -MP1 H272 C27 . . -MP1 C28 C27 H281 . -MP1 H283 C28 . . -MP1 H282 C28 . . -MP1 H281 C28 . . -MP1 C22 C23 C21 . -MP1 C26 C22 H261 . -MP1 H263 C26 . . -MP1 H262 C26 . . -MP1 H261 C26 . . -MP1 C21 C22 C15 . -MP1 C15 C21 C14 . -MP1 H15 C15 . . -MP1 C14 C15 C13 . -MP1 N1 C14 C1 . -MP1 C1 N1 H11 . -MP1 H13 C1 . . -MP1 H12 C1 . . -MP1 H11 C1 . . -MP1 C13 C14 C12 . -MP1 C17 C13 C18 . -MP1 H171 C17 . . -MP1 H172 C17 . . -MP1 C18 C17 H181 . -MP1 H183 C18 . . -MP1 H182 C18 . . -MP1 H181 C18 . . -MP1 C12 C13 C16 . -MP1 C16 C12 H161 . -MP1 H163 C16 . . -MP1 H162 C16 . . -MP1 H161 C16 . END -MP1 CU N1 . ADD -MP1 CU N2 . ADD -MP1 CU N3 . ADD -MP1 N1 C11 . ADD -MP1 C11 C12 . ADD -MP1 N2 C21 . ADD -MP1 N3 C31 . ADD -MP1 N4 C41 . ADD +MP1 O42 n/a C49 START +MP1 C49 O42 C48 . +MP1 O41 C49 . . +MP1 C48 C49 C47 . +MP1 H481 C48 . . +MP1 H482 C48 . . +MP1 C47 C48 C42 . +MP1 H471 C47 . . +MP1 H472 C47 . . +MP1 C42 C47 C41 . +MP1 C43 C42 C44 . +MP1 C46 C43 H461 . +MP1 H463 C46 . . +MP1 H462 C46 . . +MP1 H461 C46 . . +MP1 C44 C43 N4 . +MP1 C45 C44 C11 . +MP1 H45 C45 . . +MP1 C11 C45 . . +MP1 N4 C44 CU . +MP1 CU N4 . . +MP1 C41 C42 C35 . +MP1 C35 C41 C34 . +MP1 H35 C35 . . +MP1 C34 C35 C33 . +MP1 N3 C34 . . +MP1 C33 C34 C32 . +MP1 C37 C33 C38 . +MP1 H371 C37 . . +MP1 H372 C37 . . +MP1 C38 C37 C39 . +MP1 H381 C38 . . +MP1 H382 C38 . . +MP1 C39 C38 O31 . +MP1 O32 C39 . . +MP1 O31 C39 . . +MP1 C32 C33 C31 . +MP1 C36 C32 H361 . +MP1 H363 C36 . . +MP1 H362 C36 . . +MP1 H361 C36 . . +MP1 C31 C32 C25 . +MP1 C25 C31 C24 . +MP1 H25 C25 . . +MP1 C24 C25 C23 . +MP1 N2 C24 . . +MP1 C23 C24 C22 . +MP1 C27 C23 C28 . +MP1 H271 C27 . . +MP1 H272 C27 . . +MP1 C28 C27 H281 . +MP1 H283 C28 . . +MP1 H282 C28 . . +MP1 H281 C28 . . +MP1 C22 C23 C21 . +MP1 C26 C22 H261 . +MP1 H263 C26 . . +MP1 H262 C26 . . +MP1 H261 C26 . . +MP1 C21 C22 C15 . +MP1 C15 C21 C14 . +MP1 H15 C15 . . +MP1 C14 C15 C13 . +MP1 N1 C14 C1 . +MP1 C1 N1 H11 . +MP1 H13 C1 . . +MP1 H12 C1 . . +MP1 H11 C1 . . +MP1 C13 C14 C12 . +MP1 C17 C13 C18 . +MP1 H171 C17 . . +MP1 H172 C17 . . +MP1 C18 C17 H181 . +MP1 H183 C18 . . +MP1 H182 C18 . . +MP1 H181 C18 . . +MP1 C12 C13 C16 . +MP1 C16 C12 H161 . +MP1 H163 C16 . . +MP1 H162 C16 . . +MP1 H161 C16 . END +MP1 CU N1 . ADD +MP1 CU N2 . ADD +MP1 CU N3 . ADD +MP1 N1 C11 . ADD +MP1 C11 C12 . ADD +MP1 N2 C21 . ADD +MP1 N3 C31 . ADD +MP1 N4 C41 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MP1 C1 C(N[5a]C[5a]2)(H)3 +MP1 N1 N[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +MP1 C11 C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>} +MP1 C12 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>} +MP1 C13 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>} +MP1 C14 C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>} +MP1 C15 C(C[5a]C[5a]N[5a])2(H) +MP1 C16 C(C[5a]C[5a]2)(H)3 +MP1 C17 C(C[5a]C[5a]2)(CH3)(H)2 +MP1 C18 C(CC[5a]HH)(H)3 +MP1 N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +MP1 C21 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C22 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MP1 C23 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MP1 C24 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C25 C(C[5a]C[5a]N[5a])2(H) +MP1 C26 C(C[5a]C[5a]2)(H)3 +MP1 C27 C(C[5a]C[5a]2)(CH3)(H)2 +MP1 C28 C(CC[5a]HH)(H)3 +MP1 N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +MP1 C31 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C32 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MP1 C33 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MP1 C34 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C35 C(C[5a]C[5a]N[5a])2(H) +MP1 C36 C(C[5a]C[5a]2)(H)3 +MP1 C37 C(C[5a]C[5a]2)(CCHH)(H)2 +MP1 C38 C(CC[5a]HH)(COO)(H)2 +MP1 C39 C(CCHH)(O)2 +MP1 O31 O(CCO) +MP1 O32 O(CCO) +MP1 N4 N[5a](C[5a]C[5a]C)2{2|C<4>} +MP1 C41 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C42 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +MP1 C43 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +MP1 C44 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C45 C(C[5a]C[5a]N[5a])2(H) +MP1 C46 C(C[5a]C[5a]2)(H)3 +MP1 C47 C(C[5a]C[5a]2)(CCHH)(H)2 +MP1 C48 C(CC[5a]HH)(COO)(H)2 +MP1 C49 C(CCHH)(O)2 +MP1 O41 O(CCO) +MP1 O42 O(CCO) +MP1 H11 H(CN[5a]HH) +MP1 H12 H(CN[5a]HH) +MP1 H13 H(CN[5a]HH) +MP1 H15 H(CC[5a]2) +MP1 H161 H(CC[5a]HH) +MP1 H162 H(CC[5a]HH) +MP1 H163 H(CC[5a]HH) +MP1 H171 H(CC[5a]CH) +MP1 H172 H(CC[5a]CH) +MP1 H181 H(CCHH) +MP1 H182 H(CCHH) +MP1 H183 H(CCHH) +MP1 H25 H(CC[5a]2) +MP1 H261 H(CC[5a]HH) +MP1 H262 H(CC[5a]HH) +MP1 H263 H(CC[5a]HH) +MP1 H271 H(CC[5a]CH) +MP1 H272 H(CC[5a]CH) +MP1 H281 H(CCHH) +MP1 H282 H(CCHH) +MP1 H283 H(CCHH) +MP1 H35 H(CC[5a]2) +MP1 H361 H(CC[5a]HH) +MP1 H362 H(CC[5a]HH) +MP1 H363 H(CC[5a]HH) +MP1 H371 H(CC[5a]CH) +MP1 H372 H(CC[5a]CH) +MP1 H381 H(CCCH) +MP1 H382 H(CCCH) +MP1 H45 H(CC[5a]2) +MP1 H461 H(CC[5a]HH) +MP1 H462 H(CC[5a]HH) +MP1 H463 H(CC[5a]HH) +MP1 H471 H(CC[5a]CH) +MP1 H472 H(CC[5a]CH) +MP1 H481 H(CCCH) +MP1 H482 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MP1 CU N1 single 2.085 0.020 2.085 0.020 -MP1 CU N2 single 2.075 0.020 2.075 0.020 -MP1 CU N3 single 2.075 0.020 2.075 0.020 -MP1 CU N4 single 2.075 0.020 2.075 0.020 -MP1 C1 N1 single 1.469 0.020 1.469 0.020 -MP1 H11 C1 single 1.089 0.010 0.989 0.005 -MP1 H12 C1 single 1.089 0.010 0.989 0.005 -MP1 H13 C1 single 1.089 0.010 0.989 0.005 -MP1 N1 C11 single 1.455 0.020 1.455 0.020 -MP1 N1 C14 single 1.455 0.020 1.455 0.020 -MP1 C11 C12 double 1.490 0.020 1.490 0.020 -MP1 C11 C45 single 1.483 0.020 1.483 0.020 -MP1 C12 C13 single 1.490 0.020 1.490 0.020 -MP1 C16 C12 single 1.506 0.020 1.506 0.020 -MP1 C13 C14 double 1.490 0.020 1.490 0.020 -MP1 C17 C13 single 1.510 0.020 1.510 0.020 -MP1 C14 C15 single 1.483 0.020 1.483 0.020 -MP1 C15 C21 double 1.483 0.020 1.483 0.020 -MP1 H15 C15 single 1.082 0.013 0.975 0.010 -MP1 H161 C16 single 1.089 0.010 0.989 0.005 -MP1 H162 C16 single 1.089 0.010 0.989 0.005 -MP1 H163 C16 single 1.089 0.010 0.989 0.005 -MP1 C18 C17 single 1.513 0.020 1.513 0.020 -MP1 H171 C17 single 1.089 0.010 0.989 0.005 -MP1 H172 C17 single 1.089 0.010 0.989 0.005 -MP1 H181 C18 single 1.089 0.010 0.989 0.005 -MP1 H182 C18 single 1.089 0.010 0.989 0.005 -MP1 H183 C18 single 1.089 0.010 0.989 0.005 -MP1 N2 C21 single 1.337 0.020 1.337 0.020 -MP1 N2 C24 double 1.337 0.020 1.337 0.020 -MP1 C21 C22 single 1.490 0.020 1.490 0.020 -MP1 C22 C23 double 1.490 0.020 1.490 0.020 -MP1 C26 C22 single 1.506 0.020 1.506 0.020 -MP1 C23 C24 single 1.490 0.020 1.490 0.020 -MP1 C27 C23 single 1.510 0.020 1.510 0.020 -MP1 C24 C25 single 1.483 0.020 1.483 0.020 -MP1 C25 C31 double 1.483 0.020 1.483 0.020 -MP1 H25 C25 single 1.082 0.013 0.975 0.010 -MP1 H261 C26 single 1.089 0.010 0.989 0.005 -MP1 H262 C26 single 1.089 0.010 0.989 0.005 -MP1 H263 C26 single 1.089 0.010 0.989 0.005 -MP1 C28 C27 single 1.513 0.020 1.513 0.020 -MP1 H271 C27 single 1.089 0.010 0.989 0.005 -MP1 H272 C27 single 1.089 0.010 0.989 0.005 -MP1 H281 C28 single 1.089 0.010 0.989 0.005 -MP1 H282 C28 single 1.089 0.010 0.989 0.005 -MP1 H283 C28 single 1.089 0.010 0.989 0.005 -MP1 N3 C31 single 1.337 0.020 1.337 0.020 -MP1 N3 C34 single 1.337 0.020 1.337 0.020 -MP1 C31 C32 single 1.490 0.020 1.490 0.020 -MP1 C32 C33 double 1.490 0.020 1.490 0.020 -MP1 C36 C32 single 1.506 0.020 1.506 0.020 -MP1 C33 C34 single 1.490 0.020 1.490 0.020 -MP1 C37 C33 single 1.510 0.020 1.510 0.020 -MP1 C34 C35 double 1.483 0.020 1.483 0.020 -MP1 C35 C41 single 1.483 0.020 1.483 0.020 -MP1 H35 C35 single 1.082 0.013 0.975 0.010 -MP1 H361 C36 single 1.089 0.010 0.989 0.005 -MP1 H362 C36 single 1.089 0.010 0.989 0.005 -MP1 H363 C36 single 1.089 0.010 0.989 0.005 -MP1 C38 C37 single 1.524 0.020 1.524 0.020 -MP1 H371 C37 single 1.089 0.010 0.989 0.005 -MP1 H372 C37 single 1.089 0.010 0.989 0.005 -MP1 C39 C38 single 1.510 0.020 1.510 0.020 -MP1 H381 C38 single 1.089 0.010 0.989 0.005 -MP1 H382 C38 single 1.089 0.010 0.989 0.005 -MP1 O31 C39 deloc 1.250 0.020 1.250 0.020 -MP1 O32 C39 deloc 1.250 0.020 1.250 0.020 -MP1 N4 C41 double 1.337 0.020 1.337 0.020 -MP1 N4 C44 single 1.337 0.020 1.337 0.020 -MP1 C41 C42 single 1.490 0.020 1.490 0.020 -MP1 C43 C42 double 1.490 0.020 1.490 0.020 -MP1 C42 C47 single 1.510 0.020 1.510 0.020 -MP1 C44 C43 single 1.490 0.020 1.490 0.020 -MP1 C46 C43 single 1.506 0.020 1.506 0.020 -MP1 C45 C44 double 1.483 0.020 1.483 0.020 -MP1 H45 C45 single 1.082 0.013 0.975 0.010 -MP1 H461 C46 single 1.089 0.010 0.989 0.005 -MP1 H462 C46 single 1.089 0.010 0.989 0.005 -MP1 H463 C46 single 1.089 0.010 0.989 0.005 -MP1 C47 C48 single 1.524 0.020 1.524 0.020 -MP1 H471 C47 single 1.089 0.010 0.989 0.005 -MP1 H472 C47 single 1.089 0.010 0.989 0.005 -MP1 C48 C49 single 1.510 0.020 1.510 0.020 -MP1 H481 C48 single 1.089 0.010 0.989 0.005 -MP1 H482 C48 single 1.089 0.010 0.989 0.005 -MP1 O41 C49 deloc 1.250 0.020 1.250 0.020 -MP1 C49 O42 deloc 1.250 0.020 1.250 0.020 +MP1 CU N1 SING n 1.99 0.05 1.99 0.05 +MP1 CU N2 SING n 1.99 0.05 1.99 0.05 +MP1 CU N3 SING n 1.99 0.05 1.99 0.05 +MP1 CU N4 SING n 1.99 0.05 1.99 0.05 +MP1 C1 N1 SINGLE n 1.464 0.0100 1.464 0.0100 +MP1 N1 C11 SINGLE y 1.431 0.0167 1.431 0.0167 +MP1 N1 C14 SINGLE y 1.431 0.0167 1.431 0.0167 +MP1 C11 C12 DOUBLE y 1.447 0.0142 1.447 0.0142 +MP1 C11 C45 SINGLE n 1.385 0.0200 1.385 0.0200 +MP1 C12 C13 SINGLE y 1.393 0.0200 1.393 0.0200 +MP1 C12 C16 SINGLE n 1.501 0.0100 1.501 0.0100 +MP1 C13 C14 DOUBLE y 1.455 0.0115 1.455 0.0115 +MP1 C13 C17 SINGLE n 1.504 0.0131 1.504 0.0131 +MP1 C14 C15 SINGLE n 1.385 0.0200 1.385 0.0200 +MP1 C15 C21 DOUBLE n 1.435 0.0200 1.435 0.0200 +MP1 C17 C18 SINGLE n 1.522 0.0170 1.522 0.0170 +MP1 N2 C21 SINGLE y 1.350 0.0200 1.350 0.0200 +MP1 N2 C24 DOUBLE y 1.350 0.0200 1.350 0.0200 +MP1 C21 C22 SINGLE y 1.361 0.0165 1.361 0.0165 +MP1 C22 C23 DOUBLE y 1.361 0.0149 1.361 0.0149 +MP1 C22 C26 SINGLE n 1.501 0.0106 1.501 0.0106 +MP1 C23 C24 SINGLE y 1.374 0.0147 1.374 0.0147 +MP1 C23 C27 SINGLE n 1.502 0.0103 1.502 0.0103 +MP1 C24 C25 SINGLE n 1.393 0.0200 1.393 0.0200 +MP1 C25 C31 DOUBLE n 1.393 0.0200 1.393 0.0200 +MP1 C27 C28 SINGLE n 1.522 0.0170 1.522 0.0170 +MP1 N3 C31 SINGLE y 1.350 0.0200 1.350 0.0200 +MP1 N3 C34 SINGLE y 1.350 0.0200 1.350 0.0200 +MP1 C31 C32 SINGLE y 1.361 0.0165 1.361 0.0165 +MP1 C32 C33 DOUBLE y 1.361 0.0149 1.361 0.0149 +MP1 C32 C36 SINGLE n 1.501 0.0106 1.501 0.0106 +MP1 C33 C34 SINGLE y 1.374 0.0147 1.374 0.0147 +MP1 C33 C37 SINGLE n 1.502 0.0100 1.502 0.0100 +MP1 C34 C35 DOUBLE n 1.393 0.0200 1.393 0.0200 +MP1 C35 C41 SINGLE n 1.393 0.0200 1.393 0.0200 +MP1 C37 C38 SINGLE n 1.526 0.0100 1.526 0.0100 +MP1 C38 C39 SINGLE n 1.526 0.0100 1.526 0.0100 +MP1 C39 O31 SINGLE n 1.249 0.0161 1.249 0.0161 +MP1 C39 O32 DOUBLE n 1.249 0.0161 1.249 0.0161 +MP1 N4 C41 DOUBLE y 1.350 0.0200 1.350 0.0200 +MP1 N4 C44 SINGLE y 1.350 0.0200 1.350 0.0200 +MP1 C41 C42 SINGLE y 1.374 0.0147 1.374 0.0147 +MP1 C42 C43 DOUBLE y 1.361 0.0149 1.361 0.0149 +MP1 C42 C47 SINGLE n 1.502 0.0100 1.502 0.0100 +MP1 C43 C44 SINGLE y 1.361 0.0165 1.361 0.0165 +MP1 C43 C46 SINGLE n 1.501 0.0106 1.501 0.0106 +MP1 C44 C45 DOUBLE n 1.435 0.0200 1.435 0.0200 +MP1 C47 C48 SINGLE n 1.526 0.0100 1.526 0.0100 +MP1 C48 C49 SINGLE n 1.526 0.0100 1.526 0.0100 +MP1 C49 O41 SINGLE n 1.249 0.0161 1.249 0.0161 +MP1 C49 O42 DOUBLE n 1.249 0.0161 1.249 0.0161 +MP1 C1 H11 SINGLE n 1.092 0.0100 0.970 0.0162 +MP1 C1 H12 SINGLE n 1.092 0.0100 0.970 0.0162 +MP1 C1 H13 SINGLE n 1.092 0.0100 0.970 0.0162 +MP1 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0200 +MP1 C16 H161 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C16 H162 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C16 H163 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C17 H171 SINGLE n 1.092 0.0100 0.985 0.0107 +MP1 C17 H172 SINGLE n 1.092 0.0100 0.985 0.0107 +MP1 C18 H181 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C18 H182 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C18 H183 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C25 H25 SINGLE n 1.085 0.0150 0.948 0.0107 +MP1 C26 H261 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C26 H262 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C26 H263 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C27 H271 SINGLE n 1.092 0.0100 0.985 0.0107 +MP1 C27 H272 SINGLE n 1.092 0.0100 0.985 0.0107 +MP1 C28 H281 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C28 H282 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C28 H283 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C35 H35 SINGLE n 1.085 0.0150 0.948 0.0107 +MP1 C36 H361 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C36 H362 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C36 H363 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C37 H371 SINGLE n 1.092 0.0100 0.983 0.0149 +MP1 C37 H372 SINGLE n 1.092 0.0100 0.983 0.0149 +MP1 C38 H381 SINGLE n 1.092 0.0100 0.985 0.0125 +MP1 C38 H382 SINGLE n 1.092 0.0100 0.985 0.0125 +MP1 C45 H45 SINGLE n 1.085 0.0150 0.943 0.0200 +MP1 C46 H461 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C46 H462 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C46 H463 SINGLE n 1.092 0.0100 0.971 0.0135 +MP1 C47 H471 SINGLE n 1.092 0.0100 0.983 0.0149 +MP1 C47 H472 SINGLE n 1.092 0.0100 0.983 0.0149 +MP1 C48 H481 SINGLE n 1.092 0.0100 0.985 0.0125 +MP1 C48 H482 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -302,171 +390,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MP1 O42 C49 O41 123.000 3.000 -MP1 O42 C49 C48 118.500 3.000 -MP1 O41 C49 C48 118.500 3.000 -MP1 C49 C48 H481 109.470 3.000 -MP1 C49 C48 H482 109.470 3.000 -MP1 C49 C48 C47 109.470 3.000 -MP1 H481 C48 H482 107.900 3.000 -MP1 H481 C48 C47 109.470 3.000 -MP1 H482 C48 C47 109.470 3.000 -MP1 C48 C47 H471 109.470 3.000 -MP1 C48 C47 H472 109.470 3.000 -MP1 C48 C47 C42 109.470 3.000 -MP1 H471 C47 H472 107.900 3.000 -MP1 H471 C47 C42 109.470 3.000 -MP1 H472 C47 C42 109.470 3.000 -MP1 C47 C42 C43 126.000 3.000 -MP1 C47 C42 C41 126.000 3.000 -MP1 C43 C42 C41 108.000 3.000 -MP1 C42 C43 C46 126.000 3.000 -MP1 C42 C43 C44 108.000 3.000 -MP1 C46 C43 C44 126.000 3.000 -MP1 C43 C46 H463 109.470 3.000 -MP1 C43 C46 H462 109.470 3.000 -MP1 C43 C46 H461 109.470 3.000 -MP1 H463 C46 H462 109.470 3.000 -MP1 H463 C46 H461 109.470 3.000 -MP1 H462 C46 H461 109.470 3.000 -MP1 C43 C44 C45 117.000 3.000 -MP1 C43 C44 N4 108.000 3.000 -MP1 C45 C44 N4 108.000 3.000 -MP1 C44 C45 H45 120.000 3.000 -MP1 C44 C45 C11 120.000 3.000 -MP1 H45 C45 C11 120.000 3.000 -MP1 C45 C11 N1 108.000 3.000 -MP1 C45 C11 C12 117.000 3.000 -MP1 N1 C11 C12 108.000 3.000 -MP1 C44 N4 CU 108.000 3.000 -MP1 C44 N4 C41 108.000 3.000 -MP1 CU N4 C41 108.000 3.000 -MP1 N4 CU N1 90.000 3.000 -MP1 N4 CU N2 180.000 3.000 -MP1 N4 CU N3 90.000 3.000 -MP1 N1 CU N2 90.000 3.000 -MP1 N1 CU N3 180.000 3.000 -MP1 N2 CU N3 90.000 3.000 -MP1 C42 C41 C35 117.000 3.000 -MP1 C42 C41 N4 108.000 3.000 -MP1 C35 C41 N4 108.000 3.000 -MP1 C41 C35 H35 120.000 3.000 -MP1 C41 C35 C34 120.000 3.000 -MP1 H35 C35 C34 120.000 3.000 -MP1 C35 C34 N3 108.000 3.000 -MP1 C35 C34 C33 117.000 3.000 -MP1 N3 C34 C33 108.000 3.000 -MP1 C34 N3 CU 108.000 3.000 -MP1 C34 N3 C31 108.000 3.000 -MP1 CU N3 C31 108.000 3.000 -MP1 C34 C33 C37 126.000 3.000 -MP1 C34 C33 C32 108.000 3.000 -MP1 C37 C33 C32 126.000 3.000 -MP1 C33 C37 H371 109.470 3.000 -MP1 C33 C37 H372 109.470 3.000 -MP1 C33 C37 C38 109.470 3.000 -MP1 H371 C37 H372 107.900 3.000 -MP1 H371 C37 C38 109.470 3.000 -MP1 H372 C37 C38 109.470 3.000 -MP1 C37 C38 H381 109.470 3.000 -MP1 C37 C38 H382 109.470 3.000 -MP1 C37 C38 C39 109.470 3.000 -MP1 H381 C38 H382 107.900 3.000 -MP1 H381 C38 C39 109.470 3.000 -MP1 H382 C38 C39 109.470 3.000 -MP1 C38 C39 O32 118.500 3.000 -MP1 C38 C39 O31 118.500 3.000 -MP1 O32 C39 O31 123.000 3.000 -MP1 C33 C32 C36 126.000 3.000 -MP1 C33 C32 C31 108.000 3.000 -MP1 C36 C32 C31 126.000 3.000 -MP1 C32 C36 H363 109.470 3.000 -MP1 C32 C36 H362 109.470 3.000 -MP1 C32 C36 H361 109.470 3.000 -MP1 H363 C36 H362 109.470 3.000 -MP1 H363 C36 H361 109.470 3.000 -MP1 H362 C36 H361 109.470 3.000 -MP1 C32 C31 C25 117.000 3.000 -MP1 C32 C31 N3 108.000 3.000 -MP1 C25 C31 N3 108.000 3.000 -MP1 C31 C25 H25 120.000 3.000 -MP1 C31 C25 C24 120.000 3.000 -MP1 H25 C25 C24 120.000 3.000 -MP1 C25 C24 N2 108.000 3.000 -MP1 C25 C24 C23 117.000 3.000 -MP1 N2 C24 C23 108.000 3.000 -MP1 C24 N2 CU 108.000 3.000 -MP1 C24 N2 C21 108.000 3.000 -MP1 CU N2 C21 108.000 3.000 -MP1 C24 C23 C27 126.000 3.000 -MP1 C24 C23 C22 108.000 3.000 -MP1 C27 C23 C22 126.000 3.000 -MP1 C23 C27 H271 109.470 3.000 -MP1 C23 C27 H272 109.470 3.000 -MP1 C23 C27 C28 109.470 3.000 -MP1 H271 C27 H272 107.900 3.000 -MP1 H271 C27 C28 109.470 3.000 -MP1 H272 C27 C28 109.470 3.000 -MP1 C27 C28 H283 109.470 3.000 -MP1 C27 C28 H282 109.470 3.000 -MP1 C27 C28 H281 109.470 3.000 -MP1 H283 C28 H282 109.470 3.000 -MP1 H283 C28 H281 109.470 3.000 -MP1 H282 C28 H281 109.470 3.000 -MP1 C23 C22 C26 126.000 3.000 -MP1 C23 C22 C21 108.000 3.000 -MP1 C26 C22 C21 126.000 3.000 -MP1 C22 C26 H263 109.470 3.000 -MP1 C22 C26 H262 109.470 3.000 -MP1 C22 C26 H261 109.470 3.000 -MP1 H263 C26 H262 109.470 3.000 -MP1 H263 C26 H261 109.470 3.000 -MP1 H262 C26 H261 109.470 3.000 -MP1 C22 C21 C15 117.000 3.000 -MP1 C22 C21 N2 108.000 3.000 -MP1 C15 C21 N2 108.000 3.000 -MP1 C21 C15 H15 120.000 3.000 -MP1 C21 C15 C14 120.000 3.000 -MP1 H15 C15 C14 120.000 3.000 -MP1 C15 C14 N1 108.000 3.000 -MP1 C15 C14 C13 117.000 3.000 -MP1 N1 C14 C13 108.000 3.000 -MP1 C14 N1 C1 109.500 3.000 -MP1 C14 N1 CU 109.500 3.000 -MP1 C14 N1 C11 109.500 3.000 -MP1 CU N1 C11 109.500 3.000 -MP1 C1 N1 CU 109.500 3.000 -MP1 C1 N1 C11 109.500 3.000 -MP1 N1 C1 H13 109.470 3.000 -MP1 N1 C1 H12 109.470 3.000 -MP1 N1 C1 H11 109.470 3.000 -MP1 H13 C1 H12 109.470 3.000 -MP1 H13 C1 H11 109.470 3.000 -MP1 H12 C1 H11 109.470 3.000 -MP1 C14 C13 C17 126.000 3.000 -MP1 C14 C13 C12 108.000 3.000 -MP1 C17 C13 C12 126.000 3.000 -MP1 C13 C17 H171 109.470 3.000 -MP1 C13 C17 H172 109.470 3.000 -MP1 C13 C17 C18 109.470 3.000 -MP1 H171 C17 H172 107.900 3.000 -MP1 H171 C17 C18 109.470 3.000 -MP1 H172 C17 C18 109.470 3.000 -MP1 C17 C18 H183 109.470 3.000 -MP1 C17 C18 H182 109.470 3.000 -MP1 C17 C18 H181 109.470 3.000 -MP1 H183 C18 H182 109.470 3.000 -MP1 H183 C18 H181 109.470 3.000 -MP1 H182 C18 H181 109.470 3.000 -MP1 C13 C12 C16 126.000 3.000 -MP1 C13 C12 C11 108.000 3.000 -MP1 C16 C12 C11 126.000 3.000 -MP1 C12 C16 H163 109.470 3.000 -MP1 C12 C16 H162 109.470 3.000 -MP1 C12 C16 H161 109.470 3.000 -MP1 H163 C16 H162 109.470 3.000 -MP1 H163 C16 H161 109.470 3.000 -MP1 H162 C16 H161 109.470 3.000 +MP1 N1 C1 H11 109.495 1.50 +MP1 N1 C1 H12 109.495 1.50 +MP1 N1 C1 H13 109.495 1.50 +MP1 H11 C1 H12 109.457 2.81 +MP1 H11 C1 H13 109.457 2.81 +MP1 H12 C1 H13 109.457 2.81 +MP1 C1 N1 C11 119.671 3.00 +MP1 C1 N1 C14 119.671 3.00 +MP1 C11 N1 C14 108.090 2.00 +MP1 N1 C11 C12 108.397 1.50 +MP1 N1 C11 C45 123.687 2.73 +MP1 C12 C11 C45 127.915 3.00 +MP1 C11 C12 C13 107.557 1.50 +MP1 C11 C12 C16 126.287 2.48 +MP1 C13 C12 C16 126.156 3.00 +MP1 C12 C13 C14 107.557 1.50 +MP1 C12 C13 C17 126.951 1.50 +MP1 C14 C13 C17 125.492 3.00 +MP1 N1 C14 C13 108.397 1.50 +MP1 N1 C14 C15 123.687 2.73 +MP1 C13 C14 C15 127.915 3.00 +MP1 C14 C15 C21 123.322 3.00 +MP1 C14 C15 H15 117.641 3.00 +MP1 C21 C15 H15 119.038 3.00 +MP1 C12 C16 H161 109.572 1.50 +MP1 C12 C16 H162 109.572 1.50 +MP1 C12 C16 H163 109.572 1.50 +MP1 H161 C16 H162 109.322 1.87 +MP1 H161 C16 H163 109.322 1.87 +MP1 H162 C16 H163 109.322 1.87 +MP1 C13 C17 C18 112.705 1.50 +MP1 C13 C17 H171 109.068 1.50 +MP1 C13 C17 H172 109.068 1.50 +MP1 C18 C17 H171 108.996 1.50 +MP1 C18 C17 H172 108.996 1.50 +MP1 H171 C17 H172 107.849 1.50 +MP1 C17 C18 H181 109.532 1.50 +MP1 C17 C18 H182 109.532 1.50 +MP1 C17 C18 H183 109.532 1.50 +MP1 H181 C18 H182 109.323 2.47 +MP1 H181 C18 H183 109.323 2.47 +MP1 H182 C18 H183 109.323 2.47 +MP1 C21 N2 C24 105.249 3.00 +MP1 C15 C21 N2 122.751 3.00 +MP1 C15 C21 C22 128.506 3.00 +MP1 N2 C21 C22 108.743 1.50 +MP1 C21 C22 C23 108.632 3.00 +MP1 C21 C22 C26 126.624 1.50 +MP1 C23 C22 C26 124.744 3.00 +MP1 C22 C23 C24 108.632 3.00 +MP1 C22 C23 C27 125.891 1.50 +MP1 C24 C23 C27 125.476 3.00 +MP1 N2 C24 C23 108.743 1.50 +MP1 N2 C24 C25 122.751 3.00 +MP1 C23 C24 C25 128.506 3.00 +MP1 C24 C25 C31 124.237 3.00 +MP1 C24 C25 H25 117.882 3.00 +MP1 C31 C25 H25 117.882 3.00 +MP1 C22 C26 H261 109.572 1.50 +MP1 C22 C26 H262 109.572 1.50 +MP1 C22 C26 H263 109.572 1.50 +MP1 H261 C26 H262 109.322 1.87 +MP1 H261 C26 H263 109.322 1.87 +MP1 H262 C26 H263 109.322 1.87 +MP1 C23 C27 C28 112.705 1.50 +MP1 C23 C27 H271 109.068 1.50 +MP1 C23 C27 H272 109.068 1.50 +MP1 C28 C27 H271 108.996 1.50 +MP1 C28 C27 H272 108.996 1.50 +MP1 H271 C27 H272 107.849 1.50 +MP1 C27 C28 H281 109.532 1.50 +MP1 C27 C28 H282 109.532 1.50 +MP1 C27 C28 H283 109.532 1.50 +MP1 H281 C28 H282 109.323 2.47 +MP1 H281 C28 H283 109.323 2.47 +MP1 H282 C28 H283 109.323 2.47 +MP1 C31 N3 C34 105.249 3.00 +MP1 C25 C31 N3 122.751 3.00 +MP1 C25 C31 C32 128.506 3.00 +MP1 N3 C31 C32 108.743 1.50 +MP1 C31 C32 C33 108.632 3.00 +MP1 C31 C32 C36 126.624 1.50 +MP1 C33 C32 C36 124.744 3.00 +MP1 C32 C33 C34 108.632 3.00 +MP1 C32 C33 C37 125.990 1.50 +MP1 C34 C33 C37 125.377 3.00 +MP1 N3 C34 C33 108.743 1.50 +MP1 N3 C34 C35 122.751 3.00 +MP1 C33 C34 C35 128.506 3.00 +MP1 C34 C35 C41 124.237 3.00 +MP1 C34 C35 H35 117.882 3.00 +MP1 C41 C35 H35 117.882 3.00 +MP1 C32 C36 H361 109.572 1.50 +MP1 C32 C36 H362 109.572 1.50 +MP1 C32 C36 H363 109.572 1.50 +MP1 H361 C36 H362 109.322 1.87 +MP1 H361 C36 H363 109.322 1.87 +MP1 H362 C36 H363 109.322 1.87 +MP1 C33 C37 C38 113.932 3.00 +MP1 C33 C37 H371 109.001 1.50 +MP1 C33 C37 H372 109.001 1.50 +MP1 C38 C37 H371 108.631 1.50 +MP1 C38 C37 H372 108.631 1.50 +MP1 H371 C37 H372 107.419 2.31 +MP1 C37 C38 C39 114.716 3.00 +MP1 C37 C38 H381 108.790 1.50 +MP1 C37 C38 H382 108.790 1.50 +MP1 C39 C38 H381 108.586 1.50 +MP1 C39 C38 H382 108.586 1.50 +MP1 H381 C38 H382 107.505 1.50 +MP1 C38 C39 O31 117.968 3.00 +MP1 C38 C39 O32 117.968 3.00 +MP1 O31 C39 O32 124.063 1.82 +MP1 C41 N4 C44 105.249 3.00 +MP1 C35 C41 N4 122.751 3.00 +MP1 C35 C41 C42 128.506 3.00 +MP1 N4 C41 C42 108.743 1.50 +MP1 C41 C42 C43 108.632 3.00 +MP1 C41 C42 C47 125.377 3.00 +MP1 C43 C42 C47 125.990 1.50 +MP1 C42 C43 C44 108.632 3.00 +MP1 C42 C43 C46 124.744 3.00 +MP1 C44 C43 C46 126.624 1.50 +MP1 N4 C44 C43 108.743 1.50 +MP1 N4 C44 C45 122.751 3.00 +MP1 C43 C44 C45 128.506 3.00 +MP1 C11 C45 C44 123.322 3.00 +MP1 C11 C45 H45 117.641 3.00 +MP1 C44 C45 H45 119.038 3.00 +MP1 C43 C46 H461 109.572 1.50 +MP1 C43 C46 H462 109.572 1.50 +MP1 C43 C46 H463 109.572 1.50 +MP1 H461 C46 H462 109.322 1.87 +MP1 H461 C46 H463 109.322 1.87 +MP1 H462 C46 H463 109.322 1.87 +MP1 C42 C47 C48 113.932 3.00 +MP1 C42 C47 H471 109.001 1.50 +MP1 C42 C47 H472 109.001 1.50 +MP1 C48 C47 H471 108.631 1.50 +MP1 C48 C47 H472 108.631 1.50 +MP1 H471 C47 H472 107.419 2.31 +MP1 C47 C48 C49 114.716 3.00 +MP1 C47 C48 H481 108.790 1.50 +MP1 C47 C48 H482 108.790 1.50 +MP1 C49 C48 H481 108.586 1.50 +MP1 C49 C48 H482 108.586 1.50 +MP1 H481 C48 H482 107.505 1.50 +MP1 C48 C49 O41 117.968 3.00 +MP1 C48 C49 O42 117.968 3.00 +MP1 O41 C49 O42 124.063 1.82 +MP1 N3 CU N2 90.0 5.0 +MP1 N3 CU N1 180.0 5.0 +MP1 N3 CU N4 90.0 5.0 +MP1 N2 CU N1 90.0 5.0 +MP1 N2 CU N4 180.0 5.0 +MP1 N1 CU N4 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -478,138 +557,176 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MP1 var_1 O42 C49 C48 C47 90.085 20.000 3 -MP1 var_2 C49 C48 C47 C42 178.684 20.000 3 -MP1 var_3 C48 C47 C42 C41 -84.791 20.000 2 -MP1 CONST_1 C47 C42 C43 C44 180.000 0.000 0 -MP1 var_4 C42 C43 C46 H461 -179.987 20.000 1 -MP1 CONST_2 C42 C43 C44 N4 0.000 0.000 0 -MP1 var_5 C43 C44 C45 C11 180.000 20.000 1 -MP1 var_6 C44 C45 C11 N1 -30.000 20.000 1 -MP1 CONST_3 C45 C11 C12 C13 180.000 0.000 0 -MP1 CONST_4 C43 C44 N4 CU 180.000 0.000 0 -MP1 CONST_5 C44 N4 C41 C42 0.000 0.000 0 -MP1 var_7 C44 N4 CU N1 0.000 20.000 1 -MP1 var_8 C11 N1 CU N4 0.000 20.000 1 -MP1 var_9 C21 N2 CU N1 0.000 20.000 1 -MP1 var_10 C34 N3 CU N4 0.000 20.000 1 -MP1 CONST_6 C47 C42 C41 C35 0.000 0.000 0 -MP1 var_11 C42 C41 C35 C34 180.000 20.000 1 -MP1 var_12 C41 C35 C34 C33 180.000 20.000 1 -MP1 CONST_7 C35 C34 N3 CU 0.000 0.000 0 -MP1 CONST_8 C34 N3 C31 C32 0.000 0.000 0 -MP1 CONST_9 C35 C34 C33 C32 180.000 0.000 0 -MP1 var_13 C34 C33 C37 C38 -91.034 20.000 2 -MP1 var_14 C33 C37 C38 C39 179.243 20.000 3 -MP1 var_15 C37 C38 C39 O31 104.449 20.000 3 -MP1 CONST_10 C34 C33 C32 C31 0.000 0.000 0 -MP1 var_16 C33 C32 C36 H361 -19.357 20.000 1 -MP1 CONST_11 C33 C32 C31 C25 180.000 0.000 0 -MP1 var_17 C32 C31 C25 C24 180.000 20.000 1 -MP1 var_18 C31 C25 C24 C23 180.000 20.000 1 -MP1 CONST_12 C25 C24 N2 CU 0.000 0.000 0 -MP1 CONST_13 C24 N2 C21 C22 0.000 0.000 0 -MP1 CONST_14 C25 C24 C23 C22 180.000 0.000 0 -MP1 var_19 C24 C23 C27 C28 -103.352 20.000 2 -MP1 var_20 C23 C27 C28 H281 179.946 20.000 3 -MP1 CONST_15 C24 C23 C22 C21 0.000 0.000 0 -MP1 var_21 C23 C22 C26 H261 1.722 20.000 1 -MP1 CONST_16 C23 C22 C21 C15 180.000 0.000 0 -MP1 var_22 C22 C21 C15 C14 180.000 20.000 1 -MP1 var_23 C21 C15 C14 C13 -150.000 20.000 1 -MP1 var_24 C15 C14 N1 C1 60.000 20.000 1 -MP1 CONST_17 C14 N1 C11 C45 180.000 0.000 0 -MP1 var_25 C14 N1 C1 H11 68.237 20.000 1 -MP1 CONST_18 C15 C14 C13 C12 180.000 0.000 0 -MP1 var_26 C14 C13 C17 C18 -121.308 20.000 2 -MP1 var_27 C13 C17 C18 H181 -179.991 20.000 3 -MP1 CONST_19 C14 C13 C12 C16 180.000 0.000 0 -MP1 var_28 C13 C12 C16 H161 -2.085 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MP1 chir_01 N1 CU C1 C11 positiv -MP1 chir_02 CU N4 N2 N1 cross2 +MP1 sp2_sp3_1 C11 N1 C1 H11 150.000 10.0 6 +MP1 const_14 C22 C21 N2 C24 0.000 0.0 1 +MP1 const_69 C23 C24 N2 C21 0.000 0.0 1 +MP1 const_16 N2 C21 C22 C23 0.000 0.0 1 +MP1 const_19 C15 C21 C22 C26 0.000 0.0 1 +MP1 const_20 C21 C22 C23 C24 0.000 0.0 1 +MP1 const_23 C26 C22 C23 C27 0.000 0.0 1 +MP1 sp2_sp3_19 C21 C22 C26 H261 150.000 20.0 6 +MP1 const_24 C22 C23 C24 N2 0.000 0.0 1 +MP1 const_27 C27 C23 C24 C25 0.000 0.0 1 +MP1 sp2_sp3_26 C22 C23 C27 C28 -90.000 20.0 6 +MP1 sp2_sp2_71 C23 C24 C25 C31 180.000 5.0 2 +MP1 sp2_sp2_74 N2 C24 C25 H25 180.000 5.0 2 +MP1 sp2_sp2_75 C24 C25 C31 C32 180.000 5.0 2 +MP1 sp2_sp2_78 H25 C25 C31 N3 180.000 5.0 2 +MP1 sp3_sp3_10 C23 C27 C28 H281 180.000 10.0 3 +MP1 const_28 C32 C31 N3 C34 0.000 0.0 1 +MP1 const_79 C33 C34 N3 C31 0.000 0.0 1 +MP1 sp2_sp2_3 C45 C11 N1 C1 0.000 20.0 2 +MP1 sp2_sp2_6 C15 C14 N1 C1 0.000 20.0 2 +MP1 const_30 N3 C31 C32 C33 0.000 0.0 1 +MP1 const_33 C25 C31 C32 C36 0.000 0.0 1 +MP1 const_34 C31 C32 C33 C34 0.000 0.0 1 +MP1 const_37 C36 C32 C33 C37 0.000 0.0 1 +MP1 sp2_sp3_31 C31 C32 C36 H361 150.000 20.0 6 +MP1 const_38 C32 C33 C34 N3 0.000 0.0 1 +MP1 const_41 C37 C33 C34 C35 0.000 0.0 1 +MP1 sp2_sp3_38 C32 C33 C37 C38 -90.000 20.0 6 +MP1 sp2_sp2_81 C33 C34 C35 C41 180.000 5.0 2 +MP1 sp2_sp2_84 N3 C34 C35 H35 180.000 5.0 2 +MP1 sp2_sp2_85 C34 C35 C41 C42 180.000 5.0 2 +MP1 sp2_sp2_88 H35 C35 C41 N4 180.000 5.0 2 +MP1 sp3_sp3_19 C33 C37 C38 C39 180.000 10.0 3 +MP1 sp2_sp3_44 O31 C39 C38 C37 120.000 20.0 6 +MP1 const_sp2_sp2_2 N1 C11 C12 C13 0.000 0.0 1 +MP1 const_sp2_sp2_5 C45 C11 C12 C16 0.000 0.0 1 +MP1 sp2_sp2_57 N1 C11 C45 C44 180.000 5.0 2 +MP1 sp2_sp2_60 C12 C11 C45 H45 180.000 5.0 2 +MP1 const_42 C42 C41 N4 C44 0.000 0.0 1 +MP1 const_89 C43 C44 N4 C41 0.000 0.0 1 +MP1 const_44 N4 C41 C42 C43 0.000 0.0 1 +MP1 const_47 C35 C41 C42 C47 0.000 0.0 1 +MP1 const_48 C41 C42 C43 C44 0.000 0.0 1 +MP1 const_51 C47 C42 C43 C46 0.000 0.0 1 +MP1 sp2_sp3_50 C41 C42 C47 C48 -90.000 20.0 6 +MP1 const_52 C42 C43 C44 N4 0.000 0.0 1 +MP1 const_55 C46 C43 C44 C45 0.000 0.0 1 +MP1 sp2_sp3_55 C42 C43 C46 H461 150.000 20.0 6 +MP1 sp2_sp2_91 C43 C44 C45 C11 180.000 5.0 2 +MP1 sp2_sp2_94 N4 C44 C45 H45 180.000 5.0 2 +MP1 sp3_sp3_28 C42 C47 C48 C49 180.000 10.0 3 +MP1 sp2_sp3_62 O41 C49 C48 C47 120.000 20.0 6 +MP1 const_sp2_sp2_6 C11 C12 C13 C14 0.000 0.0 1 +MP1 const_sp2_sp2_9 C16 C12 C13 C17 0.000 0.0 1 +MP1 sp2_sp3_7 C11 C12 C16 H161 150.000 20.0 6 +MP1 const_10 C12 C13 C14 N1 0.000 0.0 1 +MP1 const_13 C17 C13 C14 C15 0.000 0.0 1 +MP1 sp2_sp3_14 C12 C13 C17 C18 -90.000 20.0 6 +MP1 sp2_sp2_61 N1 C14 C15 C21 180.000 5.0 2 +MP1 sp2_sp2_64 C13 C14 C15 H15 180.000 5.0 2 +MP1 sp2_sp2_65 C14 C15 C21 C22 180.000 5.0 2 +MP1 sp2_sp2_68 H15 C15 C21 N2 180.000 5.0 2 +MP1 sp3_sp3_1 C13 C17 C18 H181 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MP1 plan-1 C11 0.020 -MP1 plan-1 N1 0.020 -MP1 plan-1 C12 0.020 -MP1 plan-1 C45 0.020 -MP1 plan-1 C13 0.020 -MP1 plan-1 C14 0.020 -MP1 plan-1 C16 0.020 -MP1 plan-1 C17 0.020 -MP1 plan-1 C15 0.020 -MP1 plan-1 H45 0.020 -MP1 plan-1 H15 0.020 -MP1 plan-2 C15 0.020 -MP1 plan-2 C14 0.020 -MP1 plan-2 C21 0.020 -MP1 plan-2 H15 0.020 -MP1 plan-3 N2 0.020 -MP1 plan-3 CU 0.020 -MP1 plan-3 C21 0.020 -MP1 plan-3 C24 0.020 -MP1 plan-3 C22 0.020 -MP1 plan-3 C23 0.020 -MP1 plan-3 C15 0.020 -MP1 plan-3 C26 0.020 -MP1 plan-3 C27 0.020 -MP1 plan-3 C25 0.020 -MP1 plan-3 H15 0.020 -MP1 plan-3 H25 0.020 -MP1 plan-4 C25 0.020 -MP1 plan-4 C24 0.020 -MP1 plan-4 C31 0.020 -MP1 plan-4 H25 0.020 -MP1 plan-5 N3 0.020 -MP1 plan-5 CU 0.020 -MP1 plan-5 C31 0.020 -MP1 plan-5 C34 0.020 -MP1 plan-5 C32 0.020 -MP1 plan-5 C33 0.020 -MP1 plan-5 C25 0.020 -MP1 plan-5 C36 0.020 -MP1 plan-5 C37 0.020 -MP1 plan-5 C35 0.020 -MP1 plan-5 H25 0.020 -MP1 plan-5 H35 0.020 -MP1 plan-6 C35 0.020 -MP1 plan-6 C34 0.020 -MP1 plan-6 C41 0.020 -MP1 plan-6 H35 0.020 -MP1 plan-7 C39 0.020 -MP1 plan-7 C38 0.020 -MP1 plan-7 O31 0.020 -MP1 plan-7 O32 0.020 -MP1 plan-8 N4 0.020 -MP1 plan-8 CU 0.020 -MP1 plan-8 C41 0.020 -MP1 plan-8 C44 0.020 -MP1 plan-8 C42 0.020 -MP1 plan-8 C43 0.020 -MP1 plan-8 C35 0.020 -MP1 plan-8 C47 0.020 -MP1 plan-8 C46 0.020 -MP1 plan-8 C45 0.020 -MP1 plan-8 H35 0.020 -MP1 plan-8 H45 0.020 -MP1 plan-9 C45 0.020 -MP1 plan-9 C11 0.020 -MP1 plan-9 C44 0.020 -MP1 plan-9 H45 0.020 -MP1 plan-10 C49 0.020 +MP1 plan-1 C15 0.020 +MP1 plan-1 C21 0.020 +MP1 plan-1 C22 0.020 +MP1 plan-1 C23 0.020 +MP1 plan-1 C24 0.020 +MP1 plan-1 C25 0.020 +MP1 plan-1 C26 0.020 +MP1 plan-1 C27 0.020 +MP1 plan-1 N2 0.020 +MP1 plan-2 C25 0.020 +MP1 plan-2 C31 0.020 +MP1 plan-2 C32 0.020 +MP1 plan-2 C33 0.020 +MP1 plan-2 C34 0.020 +MP1 plan-2 C35 0.020 +MP1 plan-2 C36 0.020 +MP1 plan-2 C37 0.020 +MP1 plan-2 N3 0.020 +MP1 plan-3 C1 0.020 +MP1 plan-3 C11 0.020 +MP1 plan-3 C12 0.020 +MP1 plan-3 C13 0.020 +MP1 plan-3 C14 0.020 +MP1 plan-3 C15 0.020 +MP1 plan-3 C16 0.020 +MP1 plan-3 C17 0.020 +MP1 plan-3 C45 0.020 +MP1 plan-3 N1 0.020 +MP1 plan-4 C35 0.020 +MP1 plan-4 C41 0.020 +MP1 plan-4 C42 0.020 +MP1 plan-4 C43 0.020 +MP1 plan-4 C44 0.020 +MP1 plan-4 C45 0.020 +MP1 plan-4 C46 0.020 +MP1 plan-4 C47 0.020 +MP1 plan-4 N4 0.020 +MP1 plan-5 C14 0.020 +MP1 plan-5 C15 0.020 +MP1 plan-5 C21 0.020 +MP1 plan-5 H15 0.020 +MP1 plan-6 C24 0.020 +MP1 plan-6 C25 0.020 +MP1 plan-6 C31 0.020 +MP1 plan-6 H25 0.020 +MP1 plan-7 C34 0.020 +MP1 plan-7 C35 0.020 +MP1 plan-7 C41 0.020 +MP1 plan-7 H35 0.020 +MP1 plan-8 C38 0.020 +MP1 plan-8 C39 0.020 +MP1 plan-8 O31 0.020 +MP1 plan-8 O32 0.020 +MP1 plan-9 C11 0.020 +MP1 plan-9 C44 0.020 +MP1 plan-9 C45 0.020 +MP1 plan-9 H45 0.020 MP1 plan-10 C48 0.020 +MP1 plan-10 C49 0.020 MP1 plan-10 O41 0.020 MP1 plan-10 O42 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MP1 ring-1 N2 YES +MP1 ring-1 C21 YES +MP1 ring-1 C22 YES +MP1 ring-1 C23 YES +MP1 ring-1 C24 YES +MP1 ring-2 N3 YES +MP1 ring-2 C31 YES +MP1 ring-2 C32 YES +MP1 ring-2 C33 YES +MP1 ring-2 C34 YES +MP1 ring-3 N1 YES +MP1 ring-3 C11 YES +MP1 ring-3 C12 YES +MP1 ring-3 C13 YES +MP1 ring-3 C14 YES +MP1 ring-4 N4 YES +MP1 ring-4 C41 YES +MP1 ring-4 C42 YES +MP1 ring-4 C43 YES +MP1 ring-4 C44 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MP1 acedrg 290 "dictionary generator" +MP1 acedrg_database 12 "data source" +MP1 rdkit 2019.09.1 "Chemoinformatics tool" +MP1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MP1 servalcat 0.4.62 'optimization tool' diff --git a/m/MQP.cif b/m/MQP.cif new file mode 100644 index 0000000000..fd19126499 --- /dev/null +++ b/m/MQP.cif @@ -0,0 +1,718 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MQP MQP "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron" NON-POLYMER 76 48 . + +data_comp_MQP + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MQP FE FE FE FE 2.00 -9.700 31.681 -5.071 +MQP CAZ CAZ C CR16 0 -6.287 27.575 -7.247 +MQP CBA CBA C CR16 0 -5.262 26.832 -7.809 +MQP CBB CBB C CR16 0 -4.096 27.448 -8.201 +MQP CBC CBC C CR16 0 -3.948 28.805 -8.034 +MQP CBD CBD C CR16 0 -4.969 29.553 -7.472 +MQP CAY CAY C CR6 0 -6.152 28.946 -7.071 +MQP CAA CAA C C 0 -7.261 29.754 -6.462 +MQP CAJ CAJ C CR5 0 -7.176 30.008 -5.090 +MQP CAK CAK C CR15 0 -6.468 29.284 -4.144 +MQP CAL CAL C CR15 0 -6.648 29.870 -2.958 +MQP CAM CAM C CR5 0 -7.471 30.968 -3.145 +MQP NAN NAN N NRD5 -1 -7.824 31.048 -4.470 +MQP CAH CAH C CR5 0 -8.281 30.190 -7.315 +MQP NAI NAI N NRD5 0 -9.483 30.689 -6.869 +MQP CAG CAG C CR15 0 -8.264 30.213 -8.700 +MQP CAF CAF C CR15 0 -9.436 30.695 -9.118 +MQP CAE CAE C CR5 0 -10.205 30.983 -8.002 +MQP CAD CAD C C 0 -11.505 31.501 -7.982 +MQP CBQ CBQ C CR6 0 -12.303 31.371 -9.247 +MQP CBR CBR C CR16 0 -13.010 30.209 -9.524 +MQP CBS CBS C CR16 0 -13.746 30.094 -10.692 +MQP CBT CBT C CR16 0 -13.785 31.134 -11.591 +MQP CBU CBU C CR16 0 -13.090 32.292 -11.329 +MQP CBV CBV C CR16 0 -12.353 32.413 -10.163 +MQP CAW CAW C CR5 0 -12.130 32.123 -6.892 +MQP NAX NAX N NRD5 -1 -11.473 32.495 -5.740 +MQP CAV CAV C CR15 0 -13.471 32.453 -6.778 +MQP CAU CAU C CR15 0 -13.654 33.034 -5.591 +MQP CAT CAT C CR5 0 -12.431 33.077 -4.940 +MQP CAC CAC C C 0 -12.171 33.609 -3.670 +MQP CBK CBK C CR6 0 -13.261 34.423 -3.034 +MQP CBL CBL C CR16 0 -13.397 35.774 -3.323 +MQP CBM CBM C CR16 0 -14.403 36.523 -2.735 +MQP CBN CBN C CR16 0 -15.281 35.932 -1.856 +MQP CBO CBO C CR16 0 -15.159 34.594 -1.560 +MQP CBP CBP C CR16 0 -14.155 33.841 -2.145 +MQP CAR CAR C CR5 0 -10.991 33.453 -2.933 +MQP NAS NAS N NRD5 0 -10.039 32.499 -3.206 +MQP CAQ CAQ C CR15 0 -10.579 34.206 -1.844 +MQP CAP CAP C CR15 0 -9.404 33.727 -1.430 +MQP CAO CAO C CR5 0 -9.061 32.666 -2.253 +MQP CAB CAB C C 0 -7.911 31.872 -2.174 +MQP CBE CBE C CR6 0 -7.068 31.998 -0.938 +MQP CBF CBF C CR16 0 -7.382 31.282 0.210 +MQP CBG CBG C CR16 0 -6.604 31.400 1.349 +MQP CBH CBH C CR16 0 -5.509 32.234 1.356 +MQP CBI CBI C CR16 0 -5.188 32.951 0.227 +MQP CBJ CBJ C CR16 0 -5.962 32.836 -0.915 +MQP H1 H1 H H 0 -7.082 27.147 -6.980 +MQP H2 H2 H H 0 -5.365 25.902 -7.923 +MQP H3 H3 H H 0 -3.399 26.939 -8.584 +MQP H4 H4 H H 0 -3.149 29.228 -8.302 +MQP H5 H5 H H 0 -4.860 30.482 -7.360 +MQP H6 H6 H H 0 -5.948 28.515 -4.308 +MQP H7 H7 H H 0 -6.277 29.587 -2.139 +MQP H8 H8 H H 0 -7.552 29.935 -9.252 +MQP H9 H9 H H 0 -9.694 30.817 -10.017 +MQP H10 H10 H H 0 -12.988 29.492 -8.913 +MQP H11 H11 H H 0 -14.222 29.299 -10.870 +MQP H12 H12 H H 0 -14.287 31.053 -12.387 +MQP H13 H13 H H 0 -13.116 33.006 -11.945 +MQP H14 H14 H H 0 -11.879 33.209 -9.991 +MQP H15 H15 H H 0 -14.140 32.298 -7.424 +MQP H16 H16 H H 0 -14.474 33.358 -5.257 +MQP H17 H17 H H 0 -12.800 36.186 -3.923 +MQP H18 H18 H H 0 -14.486 37.440 -2.938 +MQP H19 H19 H H 0 -15.967 36.444 -1.456 +MQP H20 H20 H H 0 -15.760 34.188 -0.958 +MQP H21 H21 H H 0 -14.077 32.925 -1.938 +MQP H22 H22 H H 0 -11.046 34.930 -1.460 +MQP H23 H23 H H 0 -8.900 34.055 -0.704 +MQP H24 H24 H H 0 -8.129 30.708 0.213 +MQP H25 H25 H H 0 -6.825 30.908 2.122 +MQP H26 H26 H H 0 -4.980 32.313 2.134 +MQP H27 H27 H H 0 -4.438 33.523 0.230 +MQP H28 H28 H H 0 -5.735 33.330 -1.685 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MQP CAZ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CBA C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBB C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQP CBC C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBD C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +MQP CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +MQP CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +MQP CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +MQP CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +MQP CBQ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +MQP CBR C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CBS C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBT C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQP CBU C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBV C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +MQP CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +MQP CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +MQP CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQP CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +MQP CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +MQP CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +MQP CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +MQP CBE C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +MQP CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +MQP CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +MQP CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +MQP H1 H(C[6a]C[6a]2) +MQP H2 H(C[6a]C[6a]2) +MQP H3 H(C[6a]C[6a]2) +MQP H4 H(C[6a]C[6a]2) +MQP H5 H(C[6a]C[6a]2) +MQP H6 H(C[5a]C[5a]2) +MQP H7 H(C[5a]C[5a]2) +MQP H8 H(C[5a]C[5a]2) +MQP H9 H(C[5a]C[5a]2) +MQP H10 H(C[6a]C[6a]2) +MQP H11 H(C[6a]C[6a]2) +MQP H12 H(C[6a]C[6a]2) +MQP H13 H(C[6a]C[6a]2) +MQP H14 H(C[6a]C[6a]2) +MQP H15 H(C[5a]C[5a]2) +MQP H16 H(C[5a]C[5a]2) +MQP H17 H(C[6a]C[6a]2) +MQP H18 H(C[6a]C[6a]2) +MQP H19 H(C[6a]C[6a]2) +MQP H20 H(C[6a]C[6a]2) +MQP H21 H(C[6a]C[6a]2) +MQP H22 H(C[5a]C[5a]2) +MQP H23 H(C[5a]C[5a]2) +MQP H24 H(C[6a]C[6a]2) +MQP H25 H(C[6a]C[6a]2) +MQP H26 H(C[6a]C[6a]2) +MQP H27 H(C[6a]C[6a]2) +MQP H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MQP NAI FE SING n 1.91 0.04 1.91 0.04 +MQP NAX FE SING n 1.91 0.04 1.91 0.04 +MQP FE NAN SING n 1.91 0.04 1.91 0.04 +MQP FE NAS SING n 1.91 0.04 1.91 0.04 +MQP CBT CBU DOUBLE y 1.376 0.0151 1.376 0.0151 +MQP CBS CBT SINGLE y 1.376 0.0130 1.376 0.0130 +MQP CBU CBV SINGLE y 1.385 0.0100 1.385 0.0100 +MQP CBR CBS DOUBLE y 1.385 0.0100 1.385 0.0100 +MQP CBQ CBV DOUBLE y 1.388 0.0127 1.388 0.0127 +MQP CBQ CBR SINGLE y 1.388 0.0127 1.388 0.0127 +MQP CAD CBQ SINGLE n 1.497 0.0112 1.497 0.0112 +MQP CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +MQP CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CAH CAG SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CBB CBC DOUBLE y 1.376 0.0151 1.376 0.0151 +MQP CBC CBD SINGLE y 1.385 0.0100 1.385 0.0100 +MQP CBA CBB SINGLE y 1.376 0.0130 1.376 0.0130 +MQP CAE CAD SINGLE n 1.402 0.0200 1.402 0.0200 +MQP NAI CAE DOUBLE y 1.359 0.0200 1.359 0.0200 +MQP CAD CAW DOUBLE n 1.402 0.0200 1.402 0.0200 +MQP CBD CAY DOUBLE y 1.388 0.0127 1.388 0.0127 +MQP CAZ CBA DOUBLE y 1.385 0.0100 1.385 0.0100 +MQP CAH NAI SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAA CAH DOUBLE n 1.402 0.0200 1.402 0.0200 +MQP CAZ CAY SINGLE y 1.388 0.0127 1.388 0.0127 +MQP CAY CAA SINGLE n 1.497 0.0112 1.497 0.0112 +MQP CAW CAV SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAV CAU DOUBLE y 1.351 0.0167 1.351 0.0167 +MQP CAA CAJ SINGLE n 1.402 0.0200 1.402 0.0200 +MQP CAU CAT SINGLE y 1.383 0.0200 1.383 0.0200 +MQP NAX CAT SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAJ NAN SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAJ CAK DOUBLE y 1.383 0.0200 1.383 0.0200 +MQP CAT CAC DOUBLE n 1.402 0.0200 1.402 0.0200 +MQP CAM NAN SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CAK CAL SINGLE y 1.351 0.0167 1.351 0.0167 +MQP CAC CBK SINGLE n 1.497 0.0112 1.497 0.0112 +MQP CAC CAR SINGLE n 1.402 0.0200 1.402 0.0200 +MQP CAL CAM DOUBLE y 1.383 0.0200 1.383 0.0200 +MQP CAM CAB SINGLE n 1.402 0.0200 1.402 0.0200 +MQP CAR NAS DOUBLE y 1.359 0.0200 1.359 0.0200 +MQP NAS CAO SINGLE y 1.359 0.0200 1.359 0.0200 +MQP CBK CBP SINGLE y 1.388 0.0127 1.388 0.0127 +MQP CBK CBL DOUBLE y 1.388 0.0127 1.388 0.0127 +MQP CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CBO CBP DOUBLE y 1.385 0.0100 1.385 0.0100 +MQP CBL CBM SINGLE y 1.385 0.0100 1.385 0.0100 +MQP CAO CAB DOUBLE n 1.402 0.0200 1.402 0.0200 +MQP CAB CBE SINGLE n 1.497 0.0112 1.497 0.0112 +MQP CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +MQP CBN CBO SINGLE y 1.376 0.0151 1.376 0.0151 +MQP CBM CBN DOUBLE y 1.376 0.0130 1.376 0.0130 +MQP CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +MQP CBE CBJ SINGLE y 1.388 0.0127 1.388 0.0127 +MQP CBE CBF DOUBLE y 1.388 0.0127 1.388 0.0127 +MQP CBI CBJ DOUBLE y 1.385 0.0100 1.385 0.0100 +MQP CBF CBG SINGLE y 1.385 0.0100 1.385 0.0100 +MQP CBH CBI SINGLE y 1.376 0.0151 1.376 0.0151 +MQP CBG CBH DOUBLE y 1.376 0.0130 1.376 0.0130 +MQP CAZ H1 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CBA H2 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBB H3 SINGLE n 1.085 0.0150 0.944 0.0170 +MQP CBC H4 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBD H5 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CAK H6 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAL H7 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAG H8 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAF H9 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CBR H10 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CBS H11 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBT H12 SINGLE n 1.085 0.0150 0.944 0.0170 +MQP CBU H13 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBV H14 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CAV H15 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAU H16 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CBL H17 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CBM H18 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBN H19 SINGLE n 1.085 0.0150 0.944 0.0170 +MQP CBO H20 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBP H21 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CAQ H22 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CAP H23 SINGLE n 1.085 0.0150 0.943 0.0139 +MQP CBF H24 SINGLE n 1.085 0.0150 0.942 0.0169 +MQP CBG H25 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBH H26 SINGLE n 1.085 0.0150 0.944 0.0170 +MQP CBI H27 SINGLE n 1.085 0.0150 0.943 0.0175 +MQP CBJ H28 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MQP CBA CAZ CAY 120.559 1.50 +MQP CBA CAZ H1 119.724 1.50 +MQP CAY CAZ H1 119.717 1.50 +MQP CBB CBA CAZ 120.230 1.50 +MQP CBB CBA H2 119.940 1.50 +MQP CAZ CBA H2 119.830 1.50 +MQP CBC CBB CBA 119.922 1.50 +MQP CBC CBB H3 120.039 1.50 +MQP CBA CBB H3 120.039 1.50 +MQP CBB CBC CBD 120.230 1.50 +MQP CBB CBC H4 119.940 1.50 +MQP CBD CBC H4 119.830 1.50 +MQP CBC CBD CAY 120.559 1.50 +MQP CBC CBD H5 119.724 1.50 +MQP CAY CBD H5 119.717 1.50 +MQP CBD CAY CAZ 118.500 1.50 +MQP CBD CAY CAA 120.750 1.50 +MQP CAZ CAY CAA 120.750 1.50 +MQP CAH CAA CAY 116.754 3.00 +MQP CAH CAA CAJ 126.493 3.00 +MQP CAY CAA CAJ 116.754 3.00 +MQP CAA CAJ NAN 122.598 3.00 +MQP CAA CAJ CAK 128.970 3.00 +MQP NAN CAJ CAK 108.433 1.50 +MQP CAJ CAK CAL 108.440 3.00 +MQP CAJ CAK H6 125.316 3.00 +MQP CAL CAK H6 126.244 1.50 +MQP CAK CAL CAM 108.440 3.00 +MQP CAK CAL H7 126.244 1.50 +MQP CAM CAL H7 125.316 3.00 +MQP NAN CAM CAL 108.433 1.50 +MQP NAN CAM CAB 122.598 3.00 +MQP CAL CAM CAB 128.970 3.00 +MQP CAJ NAN CAM 106.256 1.50 +MQP CAG CAH NAI 108.433 1.50 +MQP CAG CAH CAA 128.970 3.00 +MQP NAI CAH CAA 122.598 3.00 +MQP CAE NAI CAH 106.256 1.50 +MQP CAF CAG CAH 108.440 3.00 +MQP CAF CAG H8 126.244 1.50 +MQP CAH CAG H8 125.316 3.00 +MQP CAG CAF CAE 108.440 3.00 +MQP CAG CAF H9 126.244 1.50 +MQP CAE CAF H9 125.316 3.00 +MQP CAF CAE CAD 128.970 3.00 +MQP CAF CAE NAI 108.433 1.50 +MQP CAD CAE NAI 122.598 3.00 +MQP CBQ CAD CAE 116.754 3.00 +MQP CBQ CAD CAW 116.754 3.00 +MQP CAE CAD CAW 126.493 3.00 +MQP CBV CBQ CBR 118.500 1.50 +MQP CBV CBQ CAD 120.750 1.50 +MQP CBR CBQ CAD 120.750 1.50 +MQP CBS CBR CBQ 120.559 1.50 +MQP CBS CBR H10 119.724 1.50 +MQP CBQ CBR H10 119.717 1.50 +MQP CBT CBS CBR 120.230 1.50 +MQP CBT CBS H11 119.940 1.50 +MQP CBR CBS H11 119.830 1.50 +MQP CBU CBT CBS 119.922 1.50 +MQP CBU CBT H12 120.039 1.50 +MQP CBS CBT H12 120.039 1.50 +MQP CBT CBU CBV 120.230 1.50 +MQP CBT CBU H13 119.940 1.50 +MQP CBV CBU H13 119.830 1.50 +MQP CBU CBV CBQ 120.559 1.50 +MQP CBU CBV H14 119.724 1.50 +MQP CBQ CBV H14 119.717 1.50 +MQP CAD CAW CAV 128.970 3.00 +MQP CAD CAW NAX 122.598 3.00 +MQP CAV CAW NAX 108.433 1.50 +MQP CAW NAX CAT 106.256 1.50 +MQP CAW CAV CAU 108.440 3.00 +MQP CAW CAV H15 125.316 3.00 +MQP CAU CAV H15 126.244 1.50 +MQP CAV CAU CAT 108.440 3.00 +MQP CAV CAU H16 126.244 1.50 +MQP CAT CAU H16 125.316 3.00 +MQP CAU CAT NAX 108.433 1.50 +MQP CAU CAT CAC 128.970 3.00 +MQP NAX CAT CAC 122.598 3.00 +MQP CAT CAC CBK 116.754 3.00 +MQP CAT CAC CAR 126.493 3.00 +MQP CBK CAC CAR 116.754 3.00 +MQP CAC CBK CBP 120.750 1.50 +MQP CAC CBK CBL 120.750 1.50 +MQP CBP CBK CBL 118.500 1.50 +MQP CBK CBL CBM 120.559 1.50 +MQP CBK CBL H17 119.717 1.50 +MQP CBM CBL H17 119.724 1.50 +MQP CBL CBM CBN 120.230 1.50 +MQP CBL CBM H18 119.830 1.50 +MQP CBN CBM H18 119.940 1.50 +MQP CBO CBN CBM 119.922 1.50 +MQP CBO CBN H19 120.039 1.50 +MQP CBM CBN H19 120.039 1.50 +MQP CBP CBO CBN 120.230 1.50 +MQP CBP CBO H20 119.830 1.50 +MQP CBN CBO H20 119.940 1.50 +MQP CBK CBP CBO 120.559 1.50 +MQP CBK CBP H21 119.717 1.50 +MQP CBO CBP H21 119.724 1.50 +MQP CAC CAR NAS 122.598 3.00 +MQP CAC CAR CAQ 128.970 3.00 +MQP NAS CAR CAQ 108.433 1.50 +MQP CAR NAS CAO 106.256 1.50 +MQP CAR CAQ CAP 108.440 3.00 +MQP CAR CAQ H22 125.316 3.00 +MQP CAP CAQ H22 126.244 1.50 +MQP CAO CAP CAQ 108.440 3.00 +MQP CAO CAP H23 125.316 3.00 +MQP CAQ CAP H23 126.244 1.50 +MQP NAS CAO CAB 122.598 3.00 +MQP NAS CAO CAP 108.433 1.50 +MQP CAB CAO CAP 128.970 3.00 +MQP CAM CAB CAO 126.493 3.00 +MQP CAM CAB CBE 116.754 3.00 +MQP CAO CAB CBE 116.754 3.00 +MQP CAB CBE CBJ 120.750 1.50 +MQP CAB CBE CBF 120.750 1.50 +MQP CBJ CBE CBF 118.500 1.50 +MQP CBE CBF CBG 120.559 1.50 +MQP CBE CBF H24 119.717 1.50 +MQP CBG CBF H24 119.724 1.50 +MQP CBF CBG CBH 120.230 1.50 +MQP CBF CBG H25 119.830 1.50 +MQP CBH CBG H25 119.940 1.50 +MQP CBI CBH CBG 119.922 1.50 +MQP CBI CBH H26 120.039 1.50 +MQP CBG CBH H26 120.039 1.50 +MQP CBJ CBI CBH 120.230 1.50 +MQP CBJ CBI H27 119.830 1.50 +MQP CBH CBI H27 119.940 1.50 +MQP CBE CBJ CBI 120.559 1.50 +MQP CBE CBJ H28 119.717 1.50 +MQP CBI CBJ H28 119.724 1.50 +MQP NAX FE NAN 180.000 6.000 +MQP NAX FE NAS 90.00 6.000 +MQP NAX FE NAI 90.00 6.000 +MQP NAN FE NAS 90.00 6.000 +MQP NAN FE NAI 90.00 6.000 +MQP NAS FE NAI 180.000 6.000 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +MQP const_53 CAY CAZ CBA CBB 0.000 0.0 1 +MQP const_56 H1 CAZ CBA H2 0.000 0.0 1 +MQP const_155 CBD CAY CAZ CBA 0.000 0.0 1 +MQP const_158 CAA CAY CAZ H1 0.000 0.0 1 +MQP const_17 CAL CAM NAN CAJ 0.000 0.0 1 +MQP sp2_sp2_185 CAO CAB CAM CAL 180.000 5.0 2 +MQP sp2_sp2_188 CBE CAB CAM NAN 180.000 5.0 2 +MQP const_149 CAG CAH NAI CAE 0.000 0.0 1 +MQP const_sp2_sp2_1 CAF CAG CAH NAI 0.000 0.0 1 +MQP const_sp2_sp2_4 H8 CAG CAH CAA 0.000 0.0 1 +MQP const_13 CAF CAE NAI CAH 0.000 0.0 1 +MQP const_sp2_sp2_5 CAE CAF CAG CAH 0.000 0.0 1 +MQP const_sp2_sp2_8 H9 CAF CAG H8 0.000 0.0 1 +MQP const_sp2_sp2_9 NAI CAE CAF CAG 0.000 0.0 1 +MQP const_12 CAD CAE CAF H9 0.000 0.0 1 +MQP sp2_sp2_141 CBQ CAD CAE CAF 180.000 5.0 2 +MQP sp2_sp2_144 CAW CAD CAE NAI 180.000 5.0 2 +MQP sp2_sp2_137 CAE CAD CBQ CBV 180.000 5.0 2 +MQP sp2_sp2_140 CAW CAD CBQ CBR 180.000 5.0 2 +MQP sp2_sp2_145 CBQ CAD CAW CAV 180.000 5.0 2 +MQP sp2_sp2_148 CAE CAD CAW NAX 180.000 5.0 2 +MQP const_133 CBV CBQ CBR CBS 0.000 0.0 1 +MQP const_136 CAD CBQ CBR H10 0.000 0.0 1 +MQP const_113 CBR CBQ CBV CBU 0.000 0.0 1 +MQP const_116 CAD CBQ CBV H14 0.000 0.0 1 +MQP const_129 CBQ CBR CBS CBT 0.000 0.0 1 +MQP const_132 H10 CBR CBS H11 0.000 0.0 1 +MQP const_57 CAZ CBA CBB CBC 0.000 0.0 1 +MQP const_60 H2 CBA CBB H3 0.000 0.0 1 +MQP const_125 CBR CBS CBT CBU 0.000 0.0 1 +MQP const_128 H11 CBS CBT H12 0.000 0.0 1 +MQP const_121 CBS CBT CBU CBV 0.000 0.0 1 +MQP const_124 H12 CBT CBU H13 0.000 0.0 1 +MQP const_117 CBT CBU CBV CBQ 0.000 0.0 1 +MQP const_120 H13 CBU CBV H14 0.000 0.0 1 +MQP const_163 CAV CAW NAX CAT 0.000 0.0 1 +MQP const_39 CAU CAV CAW NAX 0.000 0.0 1 +MQP const_42 H15 CAV CAW CAD 0.000 0.0 1 +MQP const_51 CAU CAT NAX CAW 0.000 0.0 1 +MQP const_43 CAT CAU CAV CAW 0.000 0.0 1 +MQP const_46 H16 CAU CAV H15 0.000 0.0 1 +MQP const_47 NAX CAT CAU CAV 0.000 0.0 1 +MQP const_50 CAC CAT CAU H16 0.000 0.0 1 +MQP sp2_sp2_173 CBK CAC CAT CAU 180.000 5.0 2 +MQP sp2_sp2_176 CAR CAC CAT NAX 180.000 5.0 2 +MQP sp2_sp2_177 CAT CAC CBK CBP 180.000 5.0 2 +MQP sp2_sp2_180 CAR CAC CBK CBL 180.000 5.0 2 +MQP sp2_sp2_181 CAT CAC CAR CAQ 180.000 5.0 2 +MQP sp2_sp2_184 CBK CAC CAR NAS 180.000 5.0 2 +MQP const_61 CBA CBB CBC CBD 0.000 0.0 1 +MQP const_64 H3 CBB CBC H4 0.000 0.0 1 +MQP const_189 CBP CBK CBL CBM 0.000 0.0 1 +MQP const_192 CAC CBK CBL H17 0.000 0.0 1 +MQP const_93 CBL CBK CBP CBO 0.000 0.0 1 +MQP const_96 CAC CBK CBP H21 0.000 0.0 1 +MQP const_109 CBK CBL CBM CBN 0.000 0.0 1 +MQP const_112 H17 CBL CBM H18 0.000 0.0 1 +MQP const_105 CBL CBM CBN CBO 0.000 0.0 1 +MQP const_108 H18 CBM CBN H19 0.000 0.0 1 +MQP const_101 CBM CBN CBO CBP 0.000 0.0 1 +MQP const_104 H19 CBN CBO H20 0.000 0.0 1 +MQP const_97 CBN CBO CBP CBK 0.000 0.0 1 +MQP const_100 H20 CBO CBP H21 0.000 0.0 1 +MQP const_27 CAQ CAR NAS CAO 0.000 0.0 1 +MQP const_193 CAP CAQ CAR NAS 0.000 0.0 1 +MQP const_196 H22 CAQ CAR CAC 0.000 0.0 1 +MQP const_29 CAP CAO NAS CAR 0.000 0.0 1 +MQP const_35 CAO CAP CAQ CAR 0.000 0.0 1 +MQP const_38 H23 CAP CAQ H22 0.000 0.0 1 +MQP const_31 NAS CAO CAP CAQ 0.000 0.0 1 +MQP const_34 CAB CAO CAP H23 0.000 0.0 1 +MQP const_65 CBB CBC CBD CAY 0.000 0.0 1 +MQP const_68 H4 CBC CBD H5 0.000 0.0 1 +MQP sp2_sp2_197 CAM CAB CAO CAP 180.000 5.0 2 +MQP sp2_sp2_200 CBE CAB CAO NAS 180.000 5.0 2 +MQP sp2_sp2_201 CAM CAB CBE CBJ 180.000 5.0 2 +MQP sp2_sp2_204 CAO CAB CBE CBF 180.000 5.0 2 +MQP const_205 CBJ CBE CBF CBG 0.000 0.0 1 +MQP const_208 CAB CBE CBF H24 0.000 0.0 1 +MQP const_73 CBF CBE CBJ CBI 0.000 0.0 1 +MQP const_76 CAB CBE CBJ H28 0.000 0.0 1 +MQP const_89 CBE CBF CBG CBH 0.000 0.0 1 +MQP const_92 H24 CBF CBG H25 0.000 0.0 1 +MQP const_85 CBF CBG CBH CBI 0.000 0.0 1 +MQP const_88 H25 CBG CBH H26 0.000 0.0 1 +MQP const_81 CBG CBH CBI CBJ 0.000 0.0 1 +MQP const_84 H26 CBH CBI H27 0.000 0.0 1 +MQP const_77 CBH CBI CBJ CBE 0.000 0.0 1 +MQP const_80 H27 CBI CBJ H28 0.000 0.0 1 +MQP const_69 CAZ CAY CBD CBC 0.000 0.0 1 +MQP const_72 CAA CAY CBD H5 0.000 0.0 1 +MQP sp2_sp2_159 CAH CAA CAY CBD 180.000 5.0 2 +MQP sp2_sp2_162 CAJ CAA CAY CAZ 180.000 5.0 2 +MQP sp2_sp2_151 CAY CAA CAH CAG 180.000 5.0 2 +MQP sp2_sp2_154 CAJ CAA CAH NAI 180.000 5.0 2 +MQP sp2_sp2_165 CAH CAA CAJ CAK 180.000 5.0 2 +MQP sp2_sp2_168 CAY CAA CAJ NAN 180.000 5.0 2 +MQP const_15 CAK CAJ NAN CAM 0.000 0.0 1 +MQP const_169 NAN CAJ CAK CAL 0.000 0.0 1 +MQP const_172 CAA CAJ CAK H6 0.000 0.0 1 +MQP const_23 CAJ CAK CAL CAM 0.000 0.0 1 +MQP const_26 H6 CAK CAL H7 0.000 0.0 1 +MQP const_19 CAK CAL CAM NAN 0.000 0.0 1 +MQP const_22 H7 CAL CAM CAB 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +MQP plan-1 CAA 0.020 +MQP plan-1 CAY 0.020 +MQP plan-1 CAZ 0.020 +MQP plan-1 CBA 0.020 +MQP plan-1 CBB 0.020 +MQP plan-1 CBC 0.020 +MQP plan-1 CBD 0.020 +MQP plan-1 H1 0.020 +MQP plan-1 H2 0.020 +MQP plan-1 H3 0.020 +MQP plan-1 H4 0.020 +MQP plan-1 H5 0.020 +MQP plan-2 CAA 0.020 +MQP plan-2 CAB 0.020 +MQP plan-2 CAJ 0.020 +MQP plan-2 CAK 0.020 +MQP plan-2 CAL 0.020 +MQP plan-2 CAM 0.020 +MQP plan-2 H6 0.020 +MQP plan-2 H7 0.020 +MQP plan-2 NAN 0.020 +MQP plan-3 CAA 0.020 +MQP plan-3 CAD 0.020 +MQP plan-3 CAE 0.020 +MQP plan-3 CAF 0.020 +MQP plan-3 CAG 0.020 +MQP plan-3 CAH 0.020 +MQP plan-3 H8 0.020 +MQP plan-3 H9 0.020 +MQP plan-3 NAI 0.020 +MQP plan-4 CAD 0.020 +MQP plan-4 CBQ 0.020 +MQP plan-4 CBR 0.020 +MQP plan-4 CBS 0.020 +MQP plan-4 CBT 0.020 +MQP plan-4 CBU 0.020 +MQP plan-4 CBV 0.020 +MQP plan-4 H10 0.020 +MQP plan-4 H11 0.020 +MQP plan-4 H12 0.020 +MQP plan-4 H13 0.020 +MQP plan-4 H14 0.020 +MQP plan-5 CAC 0.020 +MQP plan-5 CAD 0.020 +MQP plan-5 CAT 0.020 +MQP plan-5 CAU 0.020 +MQP plan-5 CAV 0.020 +MQP plan-5 CAW 0.020 +MQP plan-5 H15 0.020 +MQP plan-5 H16 0.020 +MQP plan-5 NAX 0.020 +MQP plan-6 CAC 0.020 +MQP plan-6 CBK 0.020 +MQP plan-6 CBL 0.020 +MQP plan-6 CBM 0.020 +MQP plan-6 CBN 0.020 +MQP plan-6 CBO 0.020 +MQP plan-6 CBP 0.020 +MQP plan-6 H17 0.020 +MQP plan-6 H18 0.020 +MQP plan-6 H19 0.020 +MQP plan-6 H20 0.020 +MQP plan-6 H21 0.020 +MQP plan-7 CAB 0.020 +MQP plan-7 CAC 0.020 +MQP plan-7 CAO 0.020 +MQP plan-7 CAP 0.020 +MQP plan-7 CAQ 0.020 +MQP plan-7 CAR 0.020 +MQP plan-7 H22 0.020 +MQP plan-7 H23 0.020 +MQP plan-7 NAS 0.020 +MQP plan-8 CAB 0.020 +MQP plan-8 CBE 0.020 +MQP plan-8 CBF 0.020 +MQP plan-8 CBG 0.020 +MQP plan-8 CBH 0.020 +MQP plan-8 CBI 0.020 +MQP plan-8 CBJ 0.020 +MQP plan-8 H24 0.020 +MQP plan-8 H25 0.020 +MQP plan-8 H26 0.020 +MQP plan-8 H27 0.020 +MQP plan-8 H28 0.020 +MQP plan-9 CAA 0.020 +MQP plan-9 CAH 0.020 +MQP plan-9 CAJ 0.020 +MQP plan-9 CAY 0.020 +MQP plan-10 CAD 0.020 +MQP plan-10 CAE 0.020 +MQP plan-10 CAW 0.020 +MQP plan-10 CBQ 0.020 +MQP plan-11 CAC 0.020 +MQP plan-11 CAR 0.020 +MQP plan-11 CAT 0.020 +MQP plan-11 CBK 0.020 +MQP plan-12 CAB 0.020 +MQP plan-12 CAM 0.020 +MQP plan-12 CAO 0.020 +MQP plan-12 CBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MQP ring-1 CAZ YES +MQP ring-1 CBA YES +MQP ring-1 CBB YES +MQP ring-1 CBC YES +MQP ring-1 CBD YES +MQP ring-1 CAY YES +MQP ring-2 CAJ YES +MQP ring-2 CAK YES +MQP ring-2 CAL YES +MQP ring-2 CAM YES +MQP ring-2 NAN YES +MQP ring-3 CAH YES +MQP ring-3 NAI YES +MQP ring-3 CAG YES +MQP ring-3 CAF YES +MQP ring-3 CAE YES +MQP ring-4 CBQ YES +MQP ring-4 CBR YES +MQP ring-4 CBS YES +MQP ring-4 CBT YES +MQP ring-4 CBU YES +MQP ring-4 CBV YES +MQP ring-5 CAW YES +MQP ring-5 NAX YES +MQP ring-5 CAV YES +MQP ring-5 CAU YES +MQP ring-5 CAT YES +MQP ring-6 CBK YES +MQP ring-6 CBL YES +MQP ring-6 CBM YES +MQP ring-6 CBN YES +MQP ring-6 CBO YES +MQP ring-6 CBP YES +MQP ring-7 CAR YES +MQP ring-7 NAS YES +MQP ring-7 CAQ YES +MQP ring-7 CAP YES +MQP ring-7 CAO YES +MQP ring-8 CBE YES +MQP ring-8 CBF YES +MQP ring-8 CBG YES +MQP ring-8 CBH YES +MQP ring-8 CBI YES +MQP ring-8 CBJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MQP acedrg 289 "dictionary generator" +MQP acedrg_database 12 "data source" +MQP rdkit 2019.09.1 "Chemoinformatics tool" +MQP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MQP servalcat 0.4.62 'optimization tool' diff --git a/m/MSK.cif b/m/MSK.cif new file mode 100644 index 0000000000..06eb073bd1 --- /dev/null +++ b/m/MSK.cif @@ -0,0 +1,261 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +MSK MSK msk NON-POLYMER 1 1 '.' + +data_comp_MSK +_chem_comp.id MSK +_chem_comp.name "Broken Fe4S4 cluster" +_chem_comp.type non-polymer +_chem_comp.formula "Fe4 S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 2 +_chem_comp.pdbx_initial_date 2019-10-22 +_chem_comp.pdbx_modified_date 2020-11-13 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 351.640 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code MSK +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6T7J +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +MSK S1 S1 S S 1 1 N N N N N N 19.630 27.445 11.461 S1 MSK 1 +MSK S3 S2 S S 0 1 N N N N N N 16.444 26.151 11.947 S3 MSK 2 +MSK S4 S3 S S 1 1 N N N N N N 18.454 26.724 14.669 S4 MSK 3 +MSK S5 S4 S S 0 1 N N N N N N 19.140 24.391 12.218 S5 MSK 4 +MSK FE1 FE1 FE FE 0 0 N N N N N N 18.691 26.741 9.530 FE1 MSK 5 +MSK FE2 FE2 FE FE 0 0 N N N N N N 19.972 26.017 13.266 FE2 MSK 6 +MSK FE3 FE3 FE FE 0 0 N N N N N N 17.418 25.102 13.651 FE3 MSK 7 +MSK FE4 FE4 FE FE 0 0 N N N N N N 17.831 27.650 12.831 FE4 MSK 8 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +MSK FE1 S1 SING N N 1 2.33 0.1 2.33 0.1 +MSK S1 FE4 SING N N 2 2.33 0.1 2.33 0.1 +MSK S1 FE2 SING N N 3 2.27 0.04 2.27 0.04 +MSK S3 FE4 SING N N 4 2.33 0.1 2.33 0.1 +MSK S3 FE3 SING N N 5 2.28 0.04 2.28 0.04 +MSK S5 FE2 SING N N 6 2.28 0.04 2.28 0.04 +MSK S5 FE3 SING N N 7 2.28 0.04 2.28 0.04 +MSK FE4 S4 SING N N 8 2.33 0.1 2.33 0.1 +MSK FE2 S4 SING N N 9 2.28 0.04 2.28 0.04 +MSK FE3 S4 SING N N 10 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +MSK InChI InChI 1.03 InChI=1S/4Fe.4S/q;;;;;;2*+1 +MSK InChIKey InChI 1.03 BEJQIPSIAWWLMO-UHFFFAOYSA-N +MSK SMILES_CANONICAL CACTVS 3.385 "[Fe][S+]1[Fe]2S[Fe]3S[Fe]1[S+]23" +MSK SMILES CACTVS 3.385 "[Fe][S+]1[Fe]2S[Fe]3S[Fe]1[S+]23" +MSK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S+]2[Fe]1[S+]3[Fe] +MSK SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S+]2[Fe]1[S+]3[Fe] + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +MSK 'Create component' 2019-10-22 PDBE +MSK 'Initial release' 2020-11-18 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +MSK S1 S -0.907 1.329 1 +MSK S3 S -0.902 -1.671 2 +MSK S4 S 0.596 -0.168 3 +MSK S5 S 2.098 -1.666 4 +MSK FE1 Fe -2.675 4.180 5 +MSK FE2 Fe 2.096 -0.166 6 +MSK FE3 Fe 0.598 -1.668 7 +MSK FE4 Fe -0.904 -0.171 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +MSK S1 FE1 SINGLE BEGINDASH 1 +MSK S1 FE4 SINGLE NONE 2 +MSK S1 FE2 SINGLE NONE 3 +MSK S3 FE4 SINGLE NONE 4 +MSK S3 FE3 SINGLE NONE 5 +MSK S5 FE2 SINGLE NONE 6 +MSK S5 FE3 SINGLE NONE 7 +MSK S4 FE4 SINGLE BEGINDASH 8 +MSK FE2 S4 SINGLE NONE 9 +MSK FE3 S4 SINGLE NONE 10 + +_pdbe_chem_comp_substructure.comp_id MSK +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2S[Fe]3[SH+][Fe]1[S+]23' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.HS.3S/h;;;1H;;;/q;;;+1;;;+1' +_pdbe_chem_comp_substructure.substructure_inchikeys BEJVGVBWCUBJGO-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +MSK S1 S1 1 +MSK S3 S1 1 +MSK S4 S1 1 +MSK S5 S1 1 +MSK FE2 S1 1 +MSK FE3 S1 1 +MSK FE4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id MSK +_pdbe_chem_comp_rdkit_properties.exactmw 351.627 +_pdbe_chem_comp_rdkit_properties.amw 351.648 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 74.268 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.282 +_pdbe_chem_comp_rdkit_properties.CrippenMR 29.912 +_pdbe_chem_comp_rdkit_properties.chi0v 10.730 +_pdbe_chem_comp_rdkit_properties.chi1v 17.854 +_pdbe_chem_comp_rdkit_properties.chi2v 89.250 +_pdbe_chem_comp_rdkit_properties.chi3v 89.250 +_pdbe_chem_comp_rdkit_properties.chi4v 149.530 +_pdbe_chem_comp_rdkit_properties.chi0n 3.047 +_pdbe_chem_comp_rdkit_properties.chi1n 1.443 +_pdbe_chem_comp_rdkit_properties.chi2n 0.583 +_pdbe_chem_comp_rdkit_properties.chi3n 0.583 +_pdbe_chem_comp_rdkit_properties.chi4n 0.326 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.478 +_pdbe_chem_comp_rdkit_properties.kappa1 6.937 +_pdbe_chem_comp_rdkit_properties.kappa2 2.245 +_pdbe_chem_comp_rdkit_properties.kappa3 0.688 +_pdbe_chem_comp_rdkit_properties.Phi 1.946 + +_pdbe_chem_comp_external_mappings.comp_id MSK +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id MSK + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +MSK S1 0.661 -1.179 0.996 ETKDGv3 1 +MSK S3 -0.286 0.982 1.407 ETKDGv3 2 +MSK S4 -0.687 0.250 -0.743 ETKDGv3 3 +MSK S5 -0.700 -1.411 0.297 ETKDGv3 4 +MSK FE1 2.569 -0.399 0.108 ETKDGv3 5 +MSK FE2 0.059 -0.662 -1.524 ETKDGv3 6 +MSK FE3 -2.075 0.834 -0.891 ETKDGv3 7 +MSK FE4 0.459 1.585 -0.088 ETKDGv3 8 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +MSK S5 FE2 S1 109.495 7.609 +MSK S5 FE2 S4 109.495 7.609 +MSK S1 FE2 S4 109.495 7.609 +MSK S5 FE3 S4 109.495 7.609 +MSK S5 FE3 S3 109.495 7.609 +MSK S4 FE3 S3 109.495 7.609 +MSK S1 FE4 S4 119.999 5.0 +MSK S1 FE4 S3 90.0 5.0 +MSK S4 FE4 S3 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MSK servalcat 0.4.62 'optimization tool' diff --git a/m/MSS.cif b/m/MSS.cif index f8ee032d9f..66acbf9b47 100644 --- a/m/MSS.cif +++ b/m/MSS.cif @@ -7,54 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MSS MSS '(MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM ' NON-POLYMER 36 26 . +MSS MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM NON-POLYMER 35 25 . data_comp_MSS + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MSS OM1 O O 0.000 0.000 0.000 0.000 -MSS MOM1 MO MO 0.000 0.111 1.467 0.935 -MSS "S1'" S S2 0.000 -0.097 3.288 -0.614 -MSS "S2'" S S2 0.000 -2.121 2.291 1.554 -MSS "C2'" C C 0.000 -2.556 3.507 0.440 -MSS "C1'" C C 0.000 -1.682 3.913 -0.502 -MSS C6 C CH1 0.000 -2.130 4.848 -1.595 -MSS H6 H H 0.000 -1.798 4.374 -2.529 -MSS "C3'" C CH1 0.000 -3.965 4.070 0.506 -MSS "H3'" H H 0.000 -4.663 3.250 0.287 -MSS "C4'" C CH2 0.000 -4.285 4.592 1.887 -MSS "H4'1" H H 0.000 -3.568 5.368 2.164 -MSS "H4'2" H H 0.000 -4.234 3.776 2.611 -MSS "O4'" O O2 0.000 -5.614 5.146 1.879 -MSS P P P 0.000 -6.064 6.108 3.094 -MSS O3P O OP -0.666 -7.485 6.528 2.786 -MSS O2P O OP -0.666 -6.064 5.166 4.278 -MSS O1P O OP -0.666 -5.013 7.193 3.169 -MSS "O3'" O O2 0.000 -4.233 5.137 -0.427 -MSS C7 C CH1 0.000 -3.655 4.894 -1.695 -MSS H7 H H 0.000 -4.008 3.917 -2.053 -MSS N8 N NH1 0.000 -4.143 5.905 -2.589 -MSS H8 H H 0.000 -5.075 5.806 -2.965 -MSS C10 C CR6 0.000 -3.430 6.963 -2.945 -MSS N1 N NRD6 0.000 -3.954 7.860 -3.814 -MSS C9 C CR6 0.000 -2.071 7.129 -2.415 -MSS N5 N NH1 0.000 -1.534 6.175 -1.613 -MSS H5 H H 0.000 -0.732 6.384 -1.035 -MSS C4 C CR6 0.000 -1.340 8.307 -2.890 -MSS O4 O O 0.000 -0.171 8.523 -2.504 -MSS N3 N NR16 0.000 -1.959 9.153 -3.756 -MSS H3 H H 0.000 -1.446 9.991 -4.098 -MSS C2 C CR6 0.000 -3.229 8.936 -4.185 -MSS N2 N NH2 0.000 -3.761 9.826 -5.039 -MSS H2N2 H H 0.000 -4.694 9.684 -5.394 -MSS H2N1 H H 0.000 -3.225 10.632 -5.321 +MSS MOM1 MOM1 MO MO 4.00 72.442 7.549 27.955 +MSS N1 N1 N NRD6 0 69.691 13.237 21.134 +MSS C2 C2 C CR6 0 70.345 14.401 21.139 +MSS N2 N2 N NH2 0 69.994 15.344 20.269 +MSS N3 N3 N NR16 0 71.370 14.675 22.000 +MSS C4 C4 C CR6 0 71.810 13.761 22.952 +MSS O4 O4 O O 0 72.740 14.058 23.696 +MSS N5 N5 N NR16 0 71.443 11.488 23.841 +MSS C6 C6 C CH1 0 70.940 10.123 23.688 +MSS C7 C7 C CH1 0 69.521 10.096 23.038 +MSS N8 N8 N NR16 0 69.375 11.118 22.008 +MSS C9 C9 C CR66 0 71.116 12.497 22.948 +MSS C10 C10 C CR66 0 70.058 12.296 22.039 +MSS "C1'" C1' C CR6 0 70.934 9.382 25.023 +MSS "S1'" S1' S S1 -1 72.233 8.807 25.869 +MSS "C2'" C2' C CR6 0 69.824 9.080 25.694 +MSS "S2'" S2' S S1 -1 70.274 8.232 27.051 +MSS "C3'" C3' C CH1 0 68.438 9.465 25.208 +MSS "O3'" O3' O O2 0 68.489 10.290 24.025 +MSS "C4'" C4' C CH2 0 67.660 10.248 26.260 +MSS "O4'" O4' O O2 0 66.307 10.487 25.806 +MSS P P P P 0 65.186 11.037 26.843 +MSS O1P O1P O OP -1 65.679 12.388 27.345 +MSS O2P O2P O OP -1 65.069 10.002 27.955 +MSS O3P O3P O O 0 63.908 11.154 26.025 +MSS OM1 OM1 O O -2 72.348 6.126 27.105 +MSS H2N1 H2N1 H H 0 69.340 15.200 19.701 +MSS H2N2 H2N2 H H 0 70.412 16.117 20.255 +MSS H3 H3 H H 0 71.768 15.459 21.957 +MSS H5 H5 H H 0 72.011 11.669 24.476 +MSS H6 H6 H H 0 71.548 9.640 23.072 +MSS H7 H7 H H 0 69.386 9.215 22.606 +MSS H8 H8 H H 0 68.787 10.992 21.359 +MSS "H3'" H3' H H 0 67.943 8.628 25.005 +MSS "H4'1" H4'1 H H 0 68.115 11.101 26.430 +MSS "H4'2" H4'2 H H 0 67.647 9.738 27.099 loop_ _chem_comp_tree.comp_id @@ -62,95 +64,136 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MSS OM1 n/a MOM1 START -MSS MOM1 OM1 "S2'" . -MSS "S1'" MOM1 . . -MSS "S2'" MOM1 "C2'" . -MSS "C2'" "S2'" "C3'" . -MSS "C1'" "C2'" C6 . -MSS C6 "C1'" H6 . -MSS H6 C6 . . -MSS "C3'" "C2'" "O3'" . -MSS "H3'" "C3'" . . -MSS "C4'" "C3'" "O4'" . -MSS "H4'1" "C4'" . . -MSS "H4'2" "C4'" . . -MSS "O4'" "C4'" P . -MSS P "O4'" O1P . -MSS O3P P . . -MSS O2P P . . -MSS O1P P . . -MSS "O3'" "C3'" C7 . -MSS C7 "O3'" N8 . -MSS H7 C7 . . -MSS N8 C7 C10 . -MSS H8 N8 . . -MSS C10 N8 C9 . -MSS N1 C10 . . -MSS C9 C10 C4 . -MSS N5 C9 H5 . -MSS H5 N5 . . -MSS C4 C9 N3 . -MSS O4 C4 . . -MSS N3 C4 C2 . -MSS H3 N3 . . -MSS C2 N3 N2 . -MSS N2 C2 H2N1 . -MSS H2N2 N2 . . -MSS H2N1 N2 . END -MSS N1 C2 . ADD -MSS N5 C6 . ADD -MSS C6 C7 . ADD -MSS "C1'" "S1'" . ADD +MSS OM1 n/a MOM1 START +MSS MOM1 OM1 "S2'" . +MSS "S1'" MOM1 . . +MSS "S2'" MOM1 "C2'" . +MSS "C2'" "S2'" "C3'" . +MSS "C1'" "C2'" C6 . +MSS C6 "C1'" H6 . +MSS H6 C6 . . +MSS "C3'" "C2'" "O3'" . +MSS "H3'" "C3'" . . +MSS "C4'" "C3'" "O4'" . +MSS "H4'1" "C4'" . . +MSS "H4'2" "C4'" . . +MSS "O4'" "C4'" P . +MSS P "O4'" O1P . +MSS O3P P . . +MSS O2P P . . +MSS O1P P . . +MSS "O3'" "C3'" C7 . +MSS C7 "O3'" N8 . +MSS H7 C7 . . +MSS N8 C7 C10 . +MSS H8 N8 . . +MSS C10 N8 C9 . +MSS N1 C10 . . +MSS C9 C10 C4 . +MSS N5 C9 H5 . +MSS H5 N5 . . +MSS C4 C9 N3 . +MSS O4 C4 . . +MSS N3 C4 C2 . +MSS H3 N3 . . +MSS C2 N3 N2 . +MSS N2 C2 H2N1 . +MSS H2N2 N2 . . +MSS H2N1 N2 . END +MSS N1 C2 . ADD +MSS N5 C6 . ADD +MSS C6 C7 . ADD +MSS "C1'" "S1'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MSS N1 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +MSS C2 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +MSS N2 N(C[6a]N[6a]2)(H)2 +MSS N3 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +MSS C4 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +MSS O4 O(C[6a]C[6,6a]N[6a]) +MSS N5 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +MSS C6 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +MSS C7 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +MSS N8 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +MSS C9 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +MSS C10 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +MSS "C1'" C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +MSS "S1'" S(C[6]C[6,6]C[6]) +MSS "C2'" C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +MSS "S2'" S(C[6]C[6]2) +MSS "C3'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +MSS "O3'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +MSS "C4'" C(C[6]C[6]O[6]H)(OP)(H)2 +MSS "O4'" O(CC[6]HH)(PO3) +MSS P P(OC)(O)3 +MSS O1P O(PO3) +MSS O2P O(PO3) +MSS O3P O(PO3) +MSS OM1 O +MSS H2N1 H(NC[6a]H) +MSS H2N2 H(NC[6a]H) +MSS H3 H(N[6a]C[6a]2) +MSS H5 H(N[6]C[6,6a]C[6,6]) +MSS H6 H(C[6,6]C[6,6]C[6]N[6]) +MSS H7 H(C[6,6]C[6,6]N[6]O[6]) +MSS H8 H(N[6]C[6,6a]C[6,6]) +MSS "H3'" H(C[6]C[6]O[6]C) +MSS "H4'1" H(CC[6]HO) +MSS "H4'2" H(CC[6]HO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MSS N1 C2 double 1.350 0.020 1.350 0.020 -MSS N1 C10 single 1.350 0.020 1.350 0.020 -MSS N2 C2 single 1.355 0.020 1.355 0.020 -MSS C2 N3 single 1.337 0.020 1.337 0.020 -MSS H2N1 N2 single 1.016 0.010 0.899 0.007 -MSS H2N2 N2 single 1.016 0.010 0.899 0.007 -MSS N3 C4 single 1.337 0.020 1.337 0.020 -MSS H3 N3 single 1.016 0.010 0.899 0.007 -MSS O4 C4 double 1.250 0.020 1.250 0.020 -MSS C4 C9 single 1.487 0.020 1.487 0.020 -MSS N5 C6 single 1.450 0.020 1.450 0.020 -MSS N5 C9 single 1.350 0.020 1.350 0.020 -MSS H5 N5 single 1.016 0.010 0.899 0.007 -MSS C6 C7 single 1.524 0.020 1.524 0.020 -MSS C6 "C1'" single 1.500 0.020 1.500 0.020 -MSS H6 C6 single 1.089 0.010 0.989 0.005 -MSS N8 C7 single 1.450 0.020 1.450 0.020 -MSS C7 "O3'" single 1.426 0.020 1.426 0.020 -MSS H7 C7 single 1.089 0.010 0.989 0.005 -MSS C10 N8 single 1.350 0.020 1.350 0.020 -MSS H8 N8 single 1.016 0.010 0.899 0.007 -MSS C9 C10 double 1.487 0.020 1.487 0.020 -MSS "C1'" "S1'" single 1.665 0.020 1.665 0.020 -MSS "C1'" "C2'" double 1.330 0.020 1.330 0.020 -MSS "S1'" MOM1 single 2.325 0.020 2.325 0.020 -MSS "C2'" "S2'" single 1.665 0.020 1.665 0.020 -MSS "C3'" "C2'" single 1.500 0.020 1.500 0.020 -MSS "S2'" MOM1 single 2.325 0.020 2.325 0.020 -MSS "O3'" "C3'" single 1.426 0.020 1.426 0.020 -MSS "C4'" "C3'" single 1.524 0.020 1.524 0.020 -MSS "H3'" "C3'" single 1.089 0.010 0.989 0.005 -MSS "O4'" "C4'" single 1.426 0.020 1.426 0.020 -MSS "H4'1" "C4'" single 1.089 0.010 0.989 0.005 -MSS "H4'2" "C4'" single 1.089 0.010 0.989 0.005 -MSS P "O4'" single 1.610 0.020 1.610 0.020 -MSS O1P P deloc 1.510 0.020 1.510 0.020 -MSS O2P P deloc 1.510 0.020 1.510 0.020 -MSS O3P P deloc 1.510 0.020 1.510 0.020 -MSS MOM1 OM1 double 1.865 0.020 1.865 0.020 +MSS "S1'" MOM1 SING n 2.37 0.1 2.37 0.1 +MSS "S2'" MOM1 SING n 2.37 0.1 2.37 0.1 +MSS MOM1 OM1 DOUB n 1.66 0.02 1.66 0.02 +MSS N1 C2 DOUBLE y 1.333 0.0117 1.333 0.0117 +MSS N1 C10 SINGLE y 1.355 0.0100 1.355 0.0100 +MSS C2 N2 SINGLE n 1.326 0.0123 1.326 0.0123 +MSS C2 N3 SINGLE y 1.364 0.0100 1.364 0.0100 +MSS N3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +MSS C4 O4 DOUBLE n 1.227 0.0196 1.227 0.0196 +MSS C4 C9 SINGLE y 1.447 0.0200 1.447 0.0200 +MSS N5 C6 SINGLE n 1.458 0.0103 1.458 0.0103 +MSS N5 C9 SINGLE n 1.374 0.0200 1.374 0.0200 +MSS C6 C7 SINGLE n 1.539 0.0166 1.539 0.0166 +MSS C6 "C1'" SINGLE n 1.508 0.0200 1.508 0.0200 +MSS C7 N8 SINGLE n 1.443 0.0170 1.443 0.0170 +MSS C7 "O3'" SINGLE n 1.435 0.0100 1.435 0.0100 +MSS N8 C10 SINGLE n 1.357 0.0100 1.357 0.0100 +MSS C9 C10 DOUBLE y 1.409 0.0193 1.409 0.0193 +MSS "C1'" "S1'" SINGLE n 1.655 0.0191 1.655 0.0191 +MSS "C1'" "C2'" DOUBLE n 1.324 0.0200 1.324 0.0200 +MSS "C2'" "S2'" SINGLE n 1.661 0.0166 1.661 0.0166 +MSS "C2'" "C3'" SINGLE n 1.513 0.0100 1.513 0.0100 +MSS "C3'" "O3'" SINGLE n 1.434 0.0121 1.434 0.0121 +MSS "C3'" "C4'" SINGLE n 1.520 0.0171 1.520 0.0171 +MSS "C4'" "O4'" SINGLE n 1.443 0.0200 1.443 0.0200 +MSS "O4'" P SINGLE n 1.620 0.0143 1.620 0.0143 +MSS P O1P SINGLE n 1.521 0.0200 1.521 0.0200 +MSS P O2P SINGLE n 1.521 0.0200 1.521 0.0200 +MSS P O3P DOUBLE n 1.521 0.0200 1.521 0.0200 +MSS N2 H2N1 SINGLE n 1.013 0.0120 0.877 0.0200 +MSS N2 H2N2 SINGLE n 1.013 0.0120 0.877 0.0200 +MSS N3 H3 SINGLE n 1.013 0.0120 0.880 0.0100 +MSS N5 H5 SINGLE n 1.013 0.0120 0.870 0.0100 +MSS C6 H6 SINGLE n 1.092 0.0100 0.991 0.0141 +MSS C7 H7 SINGLE n 1.092 0.0100 0.989 0.0184 +MSS N8 H8 SINGLE n 1.013 0.0120 0.883 0.0200 +MSS "C3'" "H3'" SINGLE n 1.092 0.0100 0.994 0.0111 +MSS "C4'" "H4'1" SINGLE n 1.092 0.0100 0.982 0.0167 +MSS "C4'" "H4'2" SINGLE n 1.092 0.0100 0.982 0.0167 loop_ _chem_comp_angle.comp_id @@ -159,74 +202,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MSS OM1 MOM1 "S1'" 90.000 3.000 -MSS OM1 MOM1 "S2'" 120.000 3.000 -MSS "S1'" MOM1 "S2'" 90.000 3.000 -MSS MOM1 "S1'" "C1'" 108.407 3.000 -MSS MOM1 "S2'" "C2'" 107.832 3.000 -MSS "S2'" "C2'" "C1'" 120.000 3.000 -MSS "S2'" "C2'" "C3'" 120.000 3.000 -MSS "C1'" "C2'" "C3'" 120.000 3.000 -MSS "C2'" "C1'" C6 120.000 3.000 -MSS "C2'" "C1'" "S1'" 120.000 3.000 -MSS C6 "C1'" "S1'" 120.000 3.000 -MSS "C1'" C6 H6 108.810 3.000 -MSS "C1'" C6 N5 111.600 3.000 -MSS "C1'" C6 C7 109.470 3.000 -MSS N5 C6 C7 110.000 3.000 -MSS H6 C6 N5 108.550 3.000 -MSS H6 C6 C7 108.340 3.000 -MSS "C2'" "C3'" "H3'" 108.810 3.000 -MSS "C2'" "C3'" "C4'" 109.470 3.000 -MSS "C2'" "C3'" "O3'" 109.470 3.000 -MSS "H3'" "C3'" "C4'" 108.340 3.000 -MSS "H3'" "C3'" "O3'" 109.470 3.000 -MSS "C4'" "C3'" "O3'" 109.470 3.000 -MSS "C3'" "C4'" "H4'1" 109.470 3.000 -MSS "C3'" "C4'" "H4'2" 109.470 3.000 -MSS "C3'" "C4'" "O4'" 109.470 3.000 -MSS "H4'1" "C4'" "H4'2" 107.900 3.000 -MSS "H4'1" "C4'" "O4'" 109.470 3.000 -MSS "H4'2" "C4'" "O4'" 109.470 3.000 -MSS "C4'" "O4'" P 120.500 3.000 -MSS "O4'" P O3P 108.200 3.000 -MSS "O4'" P O2P 108.200 3.000 -MSS "O4'" P O1P 108.200 3.000 -MSS O3P P O2P 119.900 3.000 -MSS O3P P O1P 119.900 3.000 -MSS O2P P O1P 119.900 3.000 -MSS "C3'" "O3'" C7 111.800 3.000 -MSS "O3'" C7 H7 109.470 3.000 -MSS "O3'" C7 N8 109.500 3.000 -MSS "O3'" C7 C6 109.470 3.000 -MSS H7 C7 N8 108.550 3.000 -MSS H7 C7 C6 108.340 3.000 -MSS N8 C7 C6 110.000 3.000 -MSS C7 N8 H8 118.500 3.000 -MSS C7 N8 C10 120.000 3.000 -MSS H8 N8 C10 120.000 3.000 -MSS N8 C10 N1 120.000 3.000 -MSS N8 C10 C9 120.000 3.000 -MSS N1 C10 C9 120.000 3.000 -MSS C10 N1 C2 120.000 3.000 -MSS C10 C9 N5 120.000 3.000 -MSS C10 C9 C4 120.000 3.000 -MSS N5 C9 C4 120.000 3.000 -MSS C9 N5 H5 120.000 3.000 -MSS C9 N5 C6 120.000 3.000 -MSS H5 N5 C6 118.500 3.000 -MSS C9 C4 O4 120.000 3.000 -MSS C9 C4 N3 120.000 3.000 -MSS O4 C4 N3 120.000 3.000 -MSS C4 N3 H3 120.000 3.000 -MSS C4 N3 C2 120.000 3.000 -MSS H3 N3 C2 120.000 3.000 -MSS N3 C2 N2 120.000 3.000 -MSS N3 C2 N1 120.000 3.000 -MSS N2 C2 N1 120.000 3.000 -MSS C2 N2 H2N2 120.000 3.000 -MSS C2 N2 H2N1 120.000 3.000 -MSS H2N2 N2 H2N1 120.000 3.000 +MSS MOM1 "S1'" "C1'" 180.00 5.0 +MSS MOM1 "S2'" "C2'" 180.00 5.0 +MSS C2 N1 C10 117.305 1.50 +MSS N1 C2 N2 119.589 1.50 +MSS N1 C2 N3 122.858 1.50 +MSS N2 C2 N3 117.553 1.50 +MSS C2 N2 H2N1 120.016 1.50 +MSS C2 N2 H2N2 120.016 1.50 +MSS H2N1 N2 H2N2 119.969 3.00 +MSS C2 N3 C4 122.251 1.50 +MSS C2 N3 H3 118.992 1.50 +MSS C4 N3 H3 118.757 1.50 +MSS N3 C4 O4 119.225 2.84 +MSS N3 C4 C9 115.585 3.00 +MSS O4 C4 C9 125.190 1.50 +MSS C6 N5 C9 120.174 3.00 +MSS C6 N5 H5 120.010 1.50 +MSS C9 N5 H5 119.816 3.00 +MSS N5 C6 C7 109.290 3.00 +MSS N5 C6 "C1'" 110.830 2.93 +MSS N5 C6 H6 108.197 1.50 +MSS C7 C6 "C1'" 109.988 3.00 +MSS C7 C6 H6 107.403 2.37 +MSS "C1'" C6 H6 108.812 2.80 +MSS C6 C7 N8 109.290 3.00 +MSS C6 C7 "O3'" 109.978 2.58 +MSS C6 C7 H7 109.192 1.50 +MSS N8 C7 "O3'" 110.427 3.00 +MSS N8 C7 H7 108.160 1.50 +MSS "O3'" C7 H7 108.977 1.50 +MSS C7 N8 C10 121.564 1.50 +MSS C7 N8 H8 120.035 2.02 +MSS C10 N8 H8 118.401 1.50 +MSS C4 C9 N5 120.469 2.04 +MSS C4 C9 C10 119.452 1.50 +MSS N5 C9 C10 120.079 3.00 +MSS N1 C10 N8 116.153 1.66 +MSS N1 C10 C9 122.549 1.50 +MSS N8 C10 C9 121.298 1.50 +MSS C6 "C1'" "S1'" 118.938 3.00 +MSS C6 "C1'" "C2'" 120.677 1.50 +MSS "S1'" "C1'" "C2'" 120.385 3.00 +MSS "C1'" "C2'" "S2'" 120.359 3.00 +MSS "C1'" "C2'" "C3'" 120.744 1.50 +MSS "S2'" "C2'" "C3'" 118.897 3.00 +MSS "C2'" "C3'" "O3'" 110.824 3.00 +MSS "C2'" "C3'" "C4'" 109.982 3.00 +MSS "C2'" "C3'" "H3'" 106.671 3.00 +MSS "O3'" "C3'" "C4'" 107.470 3.00 +MSS "O3'" "C3'" "H3'" 108.723 2.29 +MSS "C4'" "C3'" "H3'" 107.605 3.00 +MSS C7 "O3'" "C3'" 112.920 3.00 +MSS "C3'" "C4'" "O4'" 110.226 3.00 +MSS "C3'" "C4'" "H4'1" 109.325 1.50 +MSS "C3'" "C4'" "H4'2" 109.325 1.50 +MSS "O4'" "C4'" "H4'1" 110.257 1.50 +MSS "O4'" "C4'" "H4'2" 110.257 1.50 +MSS "H4'1" "C4'" "H4'2" 108.245 1.50 +MSS "C4'" "O4'" P 119.085 2.00 +MSS "O4'" P O1P 105.737 3.00 +MSS "O4'" P O2P 105.737 3.00 +MSS "O4'" P O3P 105.737 3.00 +MSS O1P P O2P 112.951 3.00 +MSS O1P P O3P 112.951 3.00 +MSS O2P P O3P 112.951 3.00 +MSS "S2'" MOM1 OM1 90.0 5.0 +MSS "S2'" MOM1 "S1'" 90.0 5.0 +MSS OM1 MOM1 "S1'" 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -238,30 +281,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MSS var_1 "C1'" "S1'" MOM1 "S2'" 0.000 20.000 1 -MSS var_2 "C2'" "S2'" MOM1 "S1'" 0.000 20.000 1 -MSS var_3 MOM1 "S2'" "C2'" "C3'" 180.000 20.000 1 -MSS var_4 "S2'" "C2'" "C1'" C6 180.000 20.000 1 -MSS var_5 "C2'" "C1'" "S1'" MOM1 0.000 20.000 1 -MSS var_6 "C2'" "C1'" C6 N5 120.000 20.000 3 -MSS var_7 "C1'" C6 C7 "O3'" 60.000 20.000 3 -MSS var_8 "S2'" "C2'" "C3'" "O3'" 180.000 20.000 3 -MSS var_9 "C2'" "C3'" "C4'" "O4'" 178.346 20.000 3 -MSS var_10 "C3'" "C4'" "O4'" P -164.173 20.000 1 -MSS var_11 "C4'" "O4'" P O1P 53.913 20.000 1 -MSS var_12 "C2'" "C3'" "O3'" C7 30.000 20.000 1 -MSS var_13 "C3'" "O3'" C7 N8 180.000 20.000 1 -MSS var_14 "O3'" C7 N8 C10 90.000 20.000 3 -MSS var_15 C7 N8 C10 C9 0.000 20.000 1 -MSS CONST_1 N8 C10 N1 C2 180.000 0.000 0 -MSS CONST_2 C10 N1 C2 N3 0.000 0.000 0 -MSS CONST_3 N8 C10 C9 C4 180.000 0.000 0 -MSS var_16 C10 C9 N5 C6 30.000 20.000 1 -MSS var_17 C9 N5 C6 "C1'" 180.000 20.000 3 -MSS CONST_4 C10 C9 C4 N3 0.000 0.000 0 -MSS CONST_5 C9 C4 N3 C2 0.000 0.000 0 -MSS CONST_6 C4 N3 C2 N2 180.000 0.000 0 -MSS CONST_7 N3 C2 N2 H2N1 -1.353 0.000 0 +MSS const_sp2_sp2_5 N3 C2 N1 C10 0.000 0.0 1 +MSS const_27 C9 C10 N1 C2 0.000 0.0 1 +MSS const_19 N1 C10 C9 C4 0.000 0.0 1 +MSS const_22 N8 C10 C9 N5 0.000 0.0 1 +MSS sp2_sp2_1 C6 "C1'" "C2'" "C3'" 0.000 5.0 1 +MSS sp2_sp2_4 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MSS sp2_sp3_5 "S2'" "C2'" "C3'" "C4'" -60.000 20.0 6 +MSS sp3_sp3_14 "C4'" "C3'" "O3'" C7 -60.000 10.0 3 +MSS sp3_sp3_16 "C2'" "C3'" "C4'" "O4'" 180.000 10.0 3 +MSS sp3_sp3_25 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MSS sp3_sp3_29 "C4'" "O4'" P O1P -60.000 10.0 3 +MSS sp2_sp2_29 N3 C2 N2 H2N1 180.000 5.0 2 +MSS sp2_sp2_32 N1 C2 N2 H2N2 180.000 5.0 2 +MSS const_sp2_sp2_7 N1 C2 N3 C4 0.000 0.0 1 +MSS const_10 N2 C2 N3 H3 0.000 0.0 1 +MSS const_11 C9 C4 N3 C2 0.000 0.0 1 +MSS const_14 O4 C4 N3 H3 0.000 0.0 1 +MSS const_15 N3 C4 C9 C10 0.000 0.0 1 +MSS const_18 O4 C4 C9 N5 0.000 0.0 1 +MSS sp2_sp2_33 C10 C9 N5 C6 0.000 5.0 1 +MSS sp2_sp2_36 C4 C9 N5 H5 0.000 5.0 1 +MSS sp2_sp3_7 C9 N5 C6 C7 0.000 20.0 6 +MSS sp2_sp3_23 "S1'" "C1'" C6 N5 -60.000 20.0 6 +MSS sp3_sp3_1 N5 C6 C7 N8 60.000 10.0 3 +MSS sp3_sp3_10 C6 C7 "O3'" "C3'" -60.000 10.0 3 +MSS sp2_sp3_13 C10 N8 C7 C6 0.000 20.0 6 +MSS sp2_sp2_23 C9 C10 N8 C7 0.000 5.0 1 +MSS sp2_sp2_26 N1 C10 N8 H8 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -271,53 +318,85 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -MSS chir_01 C6 N5 C7 "C1'" positiv . . . . . -MSS chir_02 C7 C6 N8 "O3'" positiv . . . . . -MSS chir_03 "C3'" "C2'" "O3'" "C4'" positiv . . . . . -MSS chir_04 MOM1 "S1'" . OM1 cross3 "S2'" . . . . +MSS chir_1 C6 N5 "C1'" C7 negative +MSS chir_2 C7 "O3'" N8 C6 negative +MSS chir_3 "C3'" "O3'" "C2'" "C4'" negative +MSS chir_4 P "O4'" O1P O2P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MSS plan-1 N1 0.020 -MSS plan-1 C2 0.020 -MSS plan-1 C10 0.020 -MSS plan-1 N3 0.020 -MSS plan-1 C4 0.020 -MSS plan-1 C9 0.020 -MSS plan-1 N2 0.020 -MSS plan-1 H3 0.020 -MSS plan-1 O4 0.020 -MSS plan-1 N5 0.020 -MSS plan-1 N8 0.020 -MSS plan-1 H2N2 0.020 -MSS plan-1 H2N1 0.020 -MSS plan-1 H5 0.020 -MSS plan-1 H8 0.020 -MSS plan-2 N2 0.020 -MSS plan-2 C2 0.020 -MSS plan-2 H2N1 0.020 -MSS plan-2 H2N2 0.020 -MSS plan-3 N5 0.020 -MSS plan-3 C6 0.020 -MSS plan-3 C9 0.020 -MSS plan-3 H5 0.020 -MSS plan-4 N8 0.020 -MSS plan-4 C7 0.020 -MSS plan-4 C10 0.020 -MSS plan-4 H8 0.020 +MSS plan-1 C10 0.020 +MSS plan-1 C2 0.020 +MSS plan-1 C4 0.020 +MSS plan-1 C9 0.020 +MSS plan-1 H3 0.020 +MSS plan-1 N1 0.020 +MSS plan-1 N2 0.020 +MSS plan-1 N3 0.020 +MSS plan-1 N5 0.020 +MSS plan-1 N8 0.020 +MSS plan-1 O4 0.020 +MSS plan-2 C2 0.020 +MSS plan-2 H2N1 0.020 +MSS plan-2 H2N2 0.020 +MSS plan-2 N2 0.020 +MSS plan-3 C6 0.020 +MSS plan-3 C9 0.020 +MSS plan-3 H5 0.020 +MSS plan-3 N5 0.020 +MSS plan-4 C10 0.020 +MSS plan-4 C7 0.020 +MSS plan-4 H8 0.020 +MSS plan-4 N8 0.020 MSS plan-5 "C1'" 0.020 -MSS plan-5 C6 0.020 -MSS plan-5 "S1'" 0.020 MSS plan-5 "C2'" 0.020 -MSS plan-6 "C2'" 0.020 +MSS plan-5 C6 0.020 +MSS plan-5 "S1'" 0.020 MSS plan-6 "C1'" 0.020 -MSS plan-6 "S2'" 0.020 +MSS plan-6 "C2'" 0.020 MSS plan-6 "C3'" 0.020 +MSS plan-6 "S2'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MSS ring-1 N1 YES +MSS ring-1 C2 YES +MSS ring-1 N3 YES +MSS ring-1 C4 YES +MSS ring-1 C9 YES +MSS ring-1 C10 YES +MSS ring-2 N5 NO +MSS ring-2 C6 NO +MSS ring-2 C7 NO +MSS ring-2 N8 NO +MSS ring-2 C9 NO +MSS ring-2 C10 NO +MSS ring-3 C6 NO +MSS ring-3 C7 NO +MSS ring-3 C1' NO +MSS ring-3 C2' NO +MSS ring-3 C3' NO +MSS ring-3 O3' NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MSS acedrg 287 "dictionary generator" +MSS acedrg_database 12 "data source" +MSS rdkit 2019.09.1 "Chemoinformatics tool" +MSS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MSS servalcat 0.4.62 'optimization tool' diff --git a/m/MTQ.cif b/m/MTQ.cif index 7a928c4e9f..9fab3515bc 100644 --- a/m/MTQ.cif +++ b/m/MTQ.cif @@ -7,51 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MTQ MTQ '(MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYB' NON-POLYMER 33 27 . +MTQ MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI) NON-POLYMER 32 26 . data_comp_MTQ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MTQ OM2 O O 0.000 1.730 4.369 -1.237 -MTQ MOM1 MO MO 0.000 1.551 3.198 0.042 -MTQ "S1'" S S2 0.000 -0.763 2.493 0.316 -MTQ OM1 O O 0.000 2.242 3.766 1.539 -MTQ "S2'" S S2 0.000 2.417 1.010 -0.593 -MTQ "C2'" C C 0.000 0.823 0.190 -0.405 -MTQ "C1'" C C 0.000 -0.405 0.796 -0.156 -MTQ C6 C CR6 0.000 -1.587 -0.050 -0.230 -MTQ "C3'" C C 0.000 0.893 -1.205 -0.501 -MTQ "C4'" C CH2 0.000 2.216 -1.851 -0.822 -MTQ "H4'1" H H 0.000 2.958 -1.077 -1.029 -MTQ "H4'2" H H 0.000 2.105 -2.491 -1.700 -MTQ "O4'" O O2 0.000 2.644 -2.638 0.292 -MTQ P P P 0.000 4.021 -3.472 0.298 -MTQ O3P O OP -0.666 3.953 -4.565 -0.746 -MTQ O2P O OP -0.666 4.230 -4.089 1.663 -MTQ O1P O OP -0.666 5.174 -2.545 -0.017 -MTQ "O3'" O O2 0.000 -0.179 -1.980 -0.318 -MTQ C7 C CH1 0.000 -1.455 -1.447 -0.763 -MTQ H7 H H 0.000 -1.502 -1.441 -1.861 -MTQ N8 N NR16 0.000 -2.541 -2.276 -0.212 -MTQ H8 H H 0.000 -2.380 -3.267 0.061 -MTQ C10 C CR66 0.000 -3.782 -1.684 -0.072 -MTQ N1 N NRD6 0.000 -4.902 -2.384 -0.113 -MTQ C9 C CR66 0.000 -3.848 -0.285 0.127 -MTQ N5 N NRD6 0.000 -2.732 0.447 0.149 -MTQ C4 C CR6 0.000 -5.173 0.311 0.319 -MTQ O4 O O 0.000 -5.306 1.509 0.528 -MTQ N3 N NRD6 0.000 -6.235 -0.505 0.256 -MTQ C2 C CR6 0.000 -6.086 -1.802 0.044 -MTQ N2 N NH2 0.000 -7.217 -2.590 -0.017 -MTQ H2 H H 0.000 -8.137 -2.178 0.098 -MTQ H2L H H 0.000 -7.140 -3.589 -0.178 +MTQ MOM1 MOM1 MO MO 6.00 14.159 103.125 43.272 +MTQ N1 N1 N NRD6 0 16.657 107.416 36.134 +MTQ C2 C2 C CR6 0 15.731 108.304 35.687 +MTQ N2 N2 N NH2 0 16.074 109.173 34.745 +MTQ N3 N3 N NRD6 0 14.466 108.333 36.180 +MTQ C4 C4 C CR6 0 14.137 107.615 37.314 +MTQ O4 O4 O O 0 12.992 107.644 37.730 +MTQ N5 N5 N NRD6 0 14.905 106.231 39.149 +MTQ C6 C6 C CR66 0 15.836 105.465 39.692 +MTQ C7 C7 C CH1 0 17.281 105.453 39.207 +MTQ N8 N8 N NR16 0 17.429 106.075 37.887 +MTQ C9 C9 C CR66 0 15.134 106.856 37.969 +MTQ C10 C10 C CR66 0 16.445 106.773 37.325 +MTQ "C1'" C1' C CR6 0 15.505 104.583 40.728 +MTQ "S1'" S1' S S1 -1 14.494 105.040 41.986 +MTQ "C2'" C2' C CR6 0 16.053 103.295 40.718 +MTQ "S2'" S2' S S1 -1 15.202 102.067 41.486 +MTQ "C3'" C3' C CR6 0 17.291 103.147 40.056 +MTQ "O3'" O3' O O 0 17.762 104.069 39.161 +MTQ "C4'" C4' C CH2 0 18.258 102.005 40.261 +MTQ "O4'" O4' O O2 0 19.200 101.901 39.183 +MTQ P P P P 0 19.023 100.887 37.930 +MTQ O1P O1P O O 0 17.719 101.273 37.247 +MTQ O2P O2P O OP -1 20.237 101.121 37.044 +MTQ O3P O3P O OP -1 18.990 99.483 38.518 +MTQ OM1 OM1 O O -2 13.433 103.981 44.495 +MTQ OM2 OM2 O O -2 15.638 103.353 43.992 +MTQ H2L H2L H H 0 15.492 109.750 34.448 +MTQ H2 H2 H H 0 16.883 109.168 34.419 +MTQ H7 H7 H H 0 17.845 105.970 39.872 +MTQ H8 H8 H H 0 18.198 105.999 37.474 +MTQ "H4'1" H4'1 H H 0 17.753 101.164 40.344 +MTQ "H4'2" H4'2 H H 0 18.729 102.136 41.117 loop_ _chem_comp_tree.comp_id @@ -59,89 +61,127 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MTQ OM2 n/a MOM1 START -MTQ MOM1 OM2 "S2'" . -MTQ "S1'" MOM1 . . -MTQ OM1 MOM1 . . -MTQ "S2'" MOM1 "C2'" . -MTQ "C2'" "S2'" "C3'" . -MTQ "C1'" "C2'" C6 . -MTQ C6 "C1'" . . -MTQ "C3'" "C2'" "O3'" . -MTQ "C4'" "C3'" "O4'" . -MTQ "H4'1" "C4'" . . -MTQ "H4'2" "C4'" . . -MTQ "O4'" "C4'" P . -MTQ P "O4'" O1P . -MTQ O3P P . . -MTQ O2P P . . -MTQ O1P P . . -MTQ "O3'" "C3'" C7 . -MTQ C7 "O3'" N8 . -MTQ H7 C7 . . -MTQ N8 C7 C10 . -MTQ H8 N8 . . -MTQ C10 N8 C9 . -MTQ N1 C10 . . -MTQ C9 C10 C4 . -MTQ N5 C9 . . -MTQ C4 C9 N3 . -MTQ O4 C4 . . -MTQ N3 C4 C2 . -MTQ C2 N3 N2 . -MTQ N2 C2 H2L . -MTQ H2 N2 . . -MTQ H2L N2 . END -MTQ N1 C2 . ADD -MTQ N5 C6 . ADD -MTQ C6 C7 . ADD -MTQ "C1'" "S1'" . ADD +MTQ OM2 n/a MOM1 START +MTQ MOM1 OM2 "S2'" . +MTQ "S1'" MOM1 . . +MTQ OM1 MOM1 . . +MTQ "S2'" MOM1 "C2'" . +MTQ "C2'" "S2'" "C3'" . +MTQ "C1'" "C2'" C6 . +MTQ C6 "C1'" . . +MTQ "C3'" "C2'" "O3'" . +MTQ "C4'" "C3'" "O4'" . +MTQ "H4'1" "C4'" . . +MTQ "H4'2" "C4'" . . +MTQ "O4'" "C4'" P . +MTQ P "O4'" O1P . +MTQ O3P P . . +MTQ O2P P . . +MTQ O1P P . . +MTQ "O3'" "C3'" C7 . +MTQ C7 "O3'" N8 . +MTQ H7 C7 . . +MTQ N8 C7 C10 . +MTQ H8 N8 . . +MTQ C10 N8 C9 . +MTQ N1 C10 . . +MTQ C9 C10 C4 . +MTQ N5 C9 . . +MTQ C4 C9 N3 . +MTQ O4 C4 . . +MTQ N3 C4 C2 . +MTQ C2 N3 N2 . +MTQ N2 C2 H2L . +MTQ H2 N2 . . +MTQ H2L N2 . END +MTQ N1 C2 . ADD +MTQ N5 C6 . ADD +MTQ C6 C7 . ADD +MTQ "C1'" "S1'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MTQ N1 N[6](C[6,6]C[6,6]N[6])(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +MTQ C2 C[6](N[6]C[6,6])(N[6]C[6])(NHH){1|C<3>,1|N<3>,1|O<1>} +MTQ N2 N(C[6]N[6]2)(H)2 +MTQ N3 N[6](C[6]C[6,6]O)(C[6]N[6]N){1|C<3>,1|N<2>} +MTQ C4 C[6](C[6,6]C[6,6]N[6])(N[6]C[6])(O){1|C<3>,1|N<2>,2|N<3>} +MTQ O4 O(C[6]C[6,6]N[6]) +MTQ N5 N[6](C[6,6]C[6,6]C[6])2{1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,1|S<1>,2|N<2>} +MTQ C6 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6])(C[6]C[6]S){1|H<1>,1|S<1>,3|C<3>} +MTQ C7 C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>} +MTQ N8 N[6](C[6,6]C[6,6]O[6]H)(C[6,6]C[6,6]N[6])(H){1|N<2>,4|C<3>} +MTQ C9 C[6,6](C[6,6]N[6]2)(N[6]C[6,6])(C[6]N[6]O){1|C<4>,1|H<1>,2|C<3>} +MTQ C10 C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6]H)(N[6]C[6]){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +MTQ "C1'" C[6](C[6,6]C[6,6]N[6])(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +MTQ "S1'" S(C[6]C[6,6]C[6]) +MTQ "C2'" C[6](C[6]C[6,6]S)(C[6]O[6]C)(S){1|C<4>,1|N<2>} +MTQ "S2'" S(C[6]C[6]2) +MTQ "C3'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO){1|C<3>,1|H<1>,1|N<3>,1|S<1>} +MTQ "O3'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]C){1|H<1>,1|N<2>,1|S<1>,2|C<3>} +MTQ "C4'" C(C[6]C[6]O[6])(OP)(H)2 +MTQ "O4'" O(CC[6]HH)(PO3) +MTQ P P(OC)(O)3 +MTQ O1P O(PO3) +MTQ O2P O(PO3) +MTQ O3P O(PO3) +MTQ OM1 O +MTQ OM2 O +MTQ H2L H(NC[6]H) +MTQ H2 H(NC[6]H) +MTQ H7 H(C[6,6]C[6,6]N[6]O[6]) +MTQ H8 H(N[6]C[6,6]2) +MTQ "H4'1" H(CC[6]HO) +MTQ "H4'2" H(CC[6]HO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MTQ N1 C2 single 1.350 0.020 1.350 0.020 -MTQ N1 C10 double 1.350 0.020 1.350 0.020 -MTQ N2 C2 single 1.355 0.020 1.355 0.020 -MTQ C2 N3 double 1.350 0.020 1.350 0.020 -MTQ N3 C4 single 1.350 0.020 1.350 0.020 -MTQ O4 C4 double 1.250 0.020 1.250 0.020 -MTQ C4 C9 single 1.490 0.020 1.490 0.020 -MTQ N5 C6 single 1.350 0.020 1.350 0.020 -MTQ N5 C9 double 1.350 0.020 1.350 0.020 -MTQ C6 C7 single 1.480 0.020 1.480 0.020 -MTQ C6 "C1'" double 1.500 0.020 1.500 0.020 -MTQ N8 C7 single 1.465 0.020 1.465 0.020 -MTQ C7 "O3'" single 1.426 0.020 1.426 0.020 -MTQ C10 N8 single 1.337 0.020 1.337 0.020 -MTQ C9 C10 single 1.490 0.020 1.490 0.020 -MTQ "C1'" "S1'" single 1.665 0.020 1.665 0.020 -MTQ "C1'" "C2'" single 1.460 0.020 1.460 0.020 -MTQ "S1'" MOM1 single 2.325 0.020 2.325 0.020 -MTQ "C2'" "S2'" single 1.665 0.020 1.665 0.020 -MTQ "C3'" "C2'" double 1.330 0.020 1.330 0.020 -MTQ "S2'" MOM1 single 2.325 0.020 2.325 0.020 -MTQ "O3'" "C3'" single 1.454 0.020 1.454 0.020 -MTQ "C4'" "C3'" single 1.510 0.020 1.510 0.020 -MTQ "O4'" "C4'" single 1.426 0.020 1.426 0.020 -MTQ P "O4'" single 1.610 0.020 1.610 0.020 -MTQ O1P P deloc 1.510 0.020 1.510 0.020 -MTQ O2P P deloc 1.510 0.020 1.510 0.020 -MTQ O3P P deloc 1.510 0.020 1.510 0.020 -MTQ OM1 MOM1 double 1.865 0.020 1.865 0.020 -MTQ H2L N2 single 1.016 0.010 0.899 0.007 -MTQ H2 N2 single 1.016 0.010 0.899 0.007 -MTQ H7 C7 single 1.089 0.010 0.989 0.005 -MTQ H8 N8 single 1.016 0.010 0.899 0.007 -MTQ MOM1 OM2 double 1.865 0.020 1.865 0.020 -MTQ "H4'1" "C4'" single 1.089 0.010 0.989 0.005 -MTQ "H4'2" "C4'" single 1.089 0.010 0.989 0.005 +MTQ "S1'" MOM1 SING n 2.37 0.1 2.37 0.1 +MTQ "S2'" MOM1 SING n 2.37 0.1 2.37 0.1 +MTQ MOM1 OM1 DOUB n 1.66 0.02 1.66 0.02 +MTQ MOM1 OM2 DOUB n 1.66 0.02 1.66 0.02 +MTQ N1 C2 SINGLE n 1.353 0.0117 1.353 0.0117 +MTQ N1 C10 DOUBLE n 1.356 0.0200 1.356 0.0200 +MTQ C2 N2 SINGLE n 1.322 0.0151 1.322 0.0151 +MTQ C2 N3 DOUBLE n 1.353 0.0100 1.353 0.0100 +MTQ N3 C4 SINGLE n 1.368 0.0183 1.368 0.0183 +MTQ C4 O4 DOUBLE n 1.216 0.0182 1.216 0.0182 +MTQ C4 C9 SINGLE n 1.396 0.0200 1.396 0.0200 +MTQ N5 C6 SINGLE n 1.302 0.0200 1.302 0.0200 +MTQ N5 C9 DOUBLE n 1.336 0.0197 1.336 0.0197 +MTQ C6 C7 SINGLE n 1.505 0.0195 1.505 0.0195 +MTQ C6 "C1'" DOUBLE n 1.382 0.0200 1.382 0.0200 +MTQ C7 N8 SINGLE n 1.460 0.0142 1.460 0.0142 +MTQ C7 "O3'" SINGLE n 1.460 0.0142 1.460 0.0142 +MTQ N8 C10 SINGLE n 1.319 0.0169 1.319 0.0169 +MTQ C9 C10 SINGLE n 1.440 0.0200 1.440 0.0200 +MTQ "C1'" "S1'" SINGLE n 1.672 0.0199 1.672 0.0199 +MTQ "C1'" "C2'" SINGLE n 1.379 0.0200 1.379 0.0200 +MTQ "C2'" "S2'" SINGLE n 1.672 0.0199 1.672 0.0199 +MTQ "C2'" "C3'" DOUBLE n 1.378 0.0200 1.378 0.0200 +MTQ "C3'" "O3'" SINGLE n 1.346 0.0200 1.346 0.0200 +MTQ "C3'" "C4'" SINGLE n 1.502 0.0134 1.502 0.0134 +MTQ "C4'" "O4'" SINGLE n 1.428 0.0200 1.428 0.0200 +MTQ "O4'" P SINGLE n 1.620 0.0143 1.620 0.0143 +MTQ P O1P DOUBLE n 1.521 0.0200 1.521 0.0200 +MTQ P O2P SINGLE n 1.521 0.0200 1.521 0.0200 +MTQ P O3P SINGLE n 1.521 0.0200 1.521 0.0200 +MTQ N2 H2L SINGLE n 1.013 0.0120 0.871 0.0200 +MTQ N2 H2 SINGLE n 1.013 0.0120 0.871 0.0200 +MTQ C7 H7 SINGLE n 1.092 0.0100 1.015 0.0200 +MTQ N8 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +MTQ "C4'" "H4'1" SINGLE n 1.092 0.0100 0.986 0.0200 +MTQ "C4'" "H4'2" SINGLE n 1.092 0.0100 0.986 0.0200 loop_ _chem_comp_angle.comp_id @@ -150,67 +190,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MTQ OM2 MOM1 "S1'" 90.000 3.000 -MTQ OM2 MOM1 OM1 90.000 3.000 -MTQ OM2 MOM1 "S2'" 90.000 3.000 -MTQ "S1'" MOM1 OM1 90.000 3.000 -MTQ "S1'" MOM1 "S2'" 90.000 3.000 -MTQ OM1 MOM1 "S2'" 90.000 3.000 -MTQ MOM1 "S1'" "C1'" 93.126 3.000 -MTQ MOM1 "S2'" "C2'" 93.842 3.000 -MTQ "S2'" "C2'" "C1'" 120.000 3.000 -MTQ "S2'" "C2'" "C3'" 120.000 3.000 -MTQ "C1'" "C2'" "C3'" 120.000 3.000 -MTQ "C2'" "C1'" C6 120.000 3.000 -MTQ "C2'" "C1'" "S1'" 120.000 3.000 -MTQ C6 "C1'" "S1'" 120.000 3.000 -MTQ "C1'" C6 N5 120.000 3.000 -MTQ "C1'" C6 C7 120.000 3.000 -MTQ N5 C6 C7 120.000 3.000 -MTQ "C2'" "C3'" "C4'" 120.000 3.000 -MTQ "C2'" "C3'" "O3'" 120.000 3.000 -MTQ "C4'" "C3'" "O3'" 120.000 3.000 -MTQ "C3'" "C4'" "H4'1" 109.470 3.000 -MTQ "C3'" "C4'" "H4'2" 109.470 3.000 -MTQ "C3'" "C4'" "O4'" 109.470 3.000 -MTQ "H4'1" "C4'" "H4'2" 107.900 3.000 -MTQ "H4'1" "C4'" "O4'" 109.470 3.000 -MTQ "H4'2" "C4'" "O4'" 109.470 3.000 -MTQ "C4'" "O4'" P 120.500 3.000 -MTQ "O4'" P O3P 108.200 3.000 -MTQ "O4'" P O2P 108.200 3.000 -MTQ "O4'" P O1P 108.200 3.000 -MTQ O3P P O2P 119.900 3.000 -MTQ O3P P O1P 119.900 3.000 -MTQ O2P P O1P 119.900 3.000 -MTQ "C3'" "O3'" C7 111.800 3.000 -MTQ "O3'" C7 H7 109.470 3.000 -MTQ "O3'" C7 N8 109.500 3.000 -MTQ "O3'" C7 C6 109.470 3.000 -MTQ H7 C7 N8 109.500 3.000 -MTQ H7 C7 C6 109.470 3.000 -MTQ N8 C7 C6 109.500 3.000 -MTQ C7 N8 H8 120.000 3.000 -MTQ C7 N8 C10 120.000 3.000 -MTQ H8 N8 C10 120.000 3.000 -MTQ N8 C10 N1 120.000 3.000 -MTQ N8 C10 C9 120.000 3.000 -MTQ N1 C10 C9 120.000 3.000 -MTQ C10 N1 C2 120.000 3.000 -MTQ C10 C9 N5 120.000 3.000 -MTQ C10 C9 C4 120.000 3.000 -MTQ N5 C9 C4 120.000 3.000 -MTQ C9 N5 C6 120.000 3.000 -MTQ C9 C4 O4 120.000 3.000 -MTQ C9 C4 N3 120.000 3.000 -MTQ O4 C4 N3 120.000 3.000 -MTQ C4 N3 C2 120.000 3.000 -MTQ N3 C2 N2 120.000 3.000 -MTQ N3 C2 N1 120.000 3.000 -MTQ N2 C2 N1 120.000 3.000 -MTQ C2 N2 H2 120.000 3.000 -MTQ C2 N2 H2L 120.000 3.000 -MTQ H2 N2 H2L 120.000 3.000 +MTQ MOM1 "S1'" "C1'" 109.47 5.0 +MTQ MOM1 "S2'" "C2'" 109.47 5.0 +MTQ C2 N1 C10 119.062 3.00 +MTQ N1 C2 N2 118.933 1.50 +MTQ N1 C2 N3 122.131 2.12 +MTQ N2 C2 N3 118.936 1.50 +MTQ C2 N2 H2L 119.819 2.76 +MTQ C2 N2 H2 119.819 2.76 +MTQ H2L N2 H2 120.362 3.00 +MTQ C2 N3 C4 119.295 3.00 +MTQ N3 C4 O4 119.717 3.00 +MTQ N3 C4 C9 120.140 3.00 +MTQ O4 C4 C9 120.143 2.03 +MTQ C6 N5 C9 119.907 3.00 +MTQ N5 C6 C7 123.240 3.00 +MTQ N5 C6 "C1'" 116.902 3.00 +MTQ C7 C6 "C1'" 119.859 3.00 +MTQ C6 C7 N8 112.042 3.00 +MTQ C6 C7 "O3'" 111.088 3.00 +MTQ C6 C7 H7 108.125 2.86 +MTQ N8 C7 "O3'" 108.155 2.04 +MTQ N8 C7 H7 108.235 3.00 +MTQ "O3'" C7 H7 108.545 1.50 +MTQ C7 N8 C10 122.130 3.00 +MTQ C7 N8 H8 118.739 3.00 +MTQ C10 N8 H8 119.132 3.00 +MTQ C4 C9 N5 118.048 3.00 +MTQ C4 C9 C10 119.300 3.00 +MTQ N5 C9 C10 122.653 3.00 +MTQ N1 C10 N8 118.843 2.01 +MTQ N1 C10 C9 120.072 3.00 +MTQ N8 C10 C9 121.085 2.51 +MTQ C6 "C1'" "S1'" 120.621 3.00 +MTQ C6 "C1'" "C2'" 118.757 3.00 +MTQ "S1'" "C1'" "C2'" 120.621 3.00 +MTQ "C1'" "C2'" "S2'" 121.163 3.00 +MTQ "C1'" "C2'" "C3'" 117.673 2.73 +MTQ "S2'" "C2'" "C3'" 121.163 3.00 +MTQ "C2'" "C3'" "O3'" 123.615 1.50 +MTQ "C2'" "C3'" "C4'" 123.046 3.00 +MTQ "O3'" "C3'" "C4'" 113.339 3.00 +MTQ C7 "O3'" "C3'" 119.709 3.00 +MTQ "C3'" "C4'" "O4'" 109.497 3.00 +MTQ "C3'" "C4'" "H4'1" 109.367 1.61 +MTQ "C3'" "C4'" "H4'2" 109.367 1.61 +MTQ "O4'" "C4'" "H4'1" 112.245 3.00 +MTQ "O4'" "C4'" "H4'2" 112.245 3.00 +MTQ "H4'1" "C4'" "H4'2" 108.295 3.00 +MTQ "C4'" "O4'" P 121.760 3.00 +MTQ "O4'" P O1P 105.737 3.00 +MTQ "O4'" P O2P 105.737 3.00 +MTQ "O4'" P O3P 105.737 3.00 +MTQ O1P P O2P 112.951 3.00 +MTQ O1P P O3P 112.951 3.00 +MTQ O2P P O3P 112.951 3.00 +MTQ "S1'" MOM1 "S2'" 90.0 5.0 +MTQ "S1'" MOM1 OM1 90.0 5.0 +MTQ "S1'" MOM1 OM2 90.0 5.0 +MTQ "S2'" MOM1 OM1 180.0 5.0 +MTQ "S2'" MOM1 OM2 90.0 5.0 +MTQ OM1 MOM1 OM2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -222,30 +262,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MTQ var_1 OM2 MOM1 "S1'" "C1'" 115.643 20.000 1 -MTQ var_2 OM2 MOM1 "S2'" "C2'" -118.960 20.000 1 -MTQ var_3 MOM1 "S2'" "C2'" "C3'" -171.329 20.000 1 -MTQ var_4 "S2'" "C2'" "C1'" C6 171.562 20.000 1 -MTQ var_5 "C2'" "C1'" "S1'" MOM1 6.609 20.000 1 -MTQ var_6 "C2'" "C1'" C6 N5 172.114 20.000 1 -MTQ var_7 "C1'" C6 C7 "O3'" 36.554 20.000 1 -MTQ var_8 "S2'" "C2'" "C3'" "O3'" 176.491 20.000 1 -MTQ var_9 "C2'" "C3'" "C4'" "O4'" 115.004 20.000 3 -MTQ var_10 "C3'" "C4'" "O4'" P 179.993 20.000 1 -MTQ var_11 "C4'" "O4'" P O1P 55.056 20.000 1 -MTQ var_12 "C2'" "C3'" "O3'" C7 34.243 20.000 1 -MTQ var_13 "C3'" "O3'" C7 N8 -167.081 20.000 1 -MTQ CONST_1 "O3'" C7 N8 C10 0.000 0.000 0 -MTQ CONST_2 C7 N8 C10 C9 0.000 0.000 0 -MTQ CONST_3 N8 C10 N1 C2 180.000 0.000 0 -MTQ CONST_4 C10 N1 C2 N3 0.000 0.000 0 -MTQ CONST_5 N8 C10 C9 C4 -177.924 0.000 0 -MTQ CONST_6 C10 C9 N5 C6 0.000 0.000 0 -MTQ CONST_7 C9 N5 C6 "C1'" 180.000 0.000 0 -MTQ CONST_8 C10 C9 C4 N3 0.000 0.000 0 -MTQ CONST_9 C9 C4 N3 C2 0.000 0.000 0 -MTQ CONST_10 C4 N3 C2 N2 180.000 0.000 0 -MTQ CONST_11 N3 C2 N2 H2L -179.962 0.000 0 +MTQ sp2_sp2_11 N3 C2 N1 C10 0.000 5.0 1 +MTQ sp2_sp2_31 C9 C10 N1 C2 0.000 5.0 1 +MTQ sp2_sp2_21 N1 C10 C9 C4 0.000 5.0 1 +MTQ sp2_sp2_24 N8 C10 C9 N5 0.000 5.0 1 +MTQ sp2_sp2_7 C6 "C1'" "C2'" "C3'" 0.000 5.0 1 +MTQ sp2_sp2_10 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MTQ sp2_sp2_3 "C1'" "C2'" "C3'" "O3'" 0.000 5.0 1 +MTQ sp2_sp2_6 "S2'" "C2'" "C3'" "C4'" 0.000 5.0 1 +MTQ sp2_sp2_1 "C2'" "C3'" "O3'" C7 0.000 5.0 1 +MTQ sp2_sp3_14 "C2'" "C3'" "C4'" "O4'" -90.000 20.0 6 +MTQ sp3_sp3_4 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MTQ sp3_sp3_9 "C4'" "O4'" P O1P 60.000 10.0 3 +MTQ sp2_sp2_33 N1 C2 N2 H2L 180.000 5.0 2 +MTQ sp2_sp2_36 N3 C2 N2 H2 180.000 5.0 2 +MTQ sp2_sp2_13 N1 C2 N3 C4 0.000 5.0 1 +MTQ sp2_sp2_15 C9 C4 N3 C2 0.000 5.0 1 +MTQ sp2_sp2_17 N3 C4 C9 C10 0.000 5.0 1 +MTQ sp2_sp2_20 O4 C4 C9 N5 0.000 5.0 1 +MTQ sp2_sp2_37 C10 C9 N5 C6 0.000 5.0 1 +MTQ sp2_sp2_25 C7 C6 N5 C9 0.000 5.0 1 +MTQ sp2_sp2_39 "C2'" "C1'" C6 C7 0.000 5.0 1 +MTQ sp2_sp2_42 "S1'" "C1'" C6 N5 0.000 5.0 1 +MTQ sp2_sp3_1 N5 C6 C7 N8 0.000 20.0 6 +MTQ sp3_sp3_1 C6 C7 "O3'" "C3'" -60.000 20.0 3 +MTQ sp2_sp3_7 C10 N8 C7 C6 0.000 20.0 6 +MTQ sp2_sp2_27 C9 C10 N8 C7 0.000 5.0 1 +MTQ sp2_sp2_30 N1 C10 N8 H8 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -255,42 +298,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MTQ chir_01 C7 C6 N8 "O3'" positiv +MTQ chir_1 C7 "O3'" N8 C6 negative +MTQ chir_2 P "O4'" O2P O3P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MTQ plan-1 N1 0.020 -MTQ plan-1 C2 0.020 -MTQ plan-1 C10 0.020 -MTQ plan-1 N3 0.020 -MTQ plan-1 C4 0.020 -MTQ plan-1 N2 0.020 -MTQ plan-1 O4 0.020 -MTQ plan-1 C9 0.020 -MTQ plan-1 N5 0.020 -MTQ plan-1 C6 0.020 -MTQ plan-1 C7 0.020 -MTQ plan-1 N8 0.020 -MTQ plan-1 "C1'" 0.020 -MTQ plan-1 H8 0.020 -MTQ plan-1 H2 0.020 -MTQ plan-1 H2L 0.020 -MTQ plan-2 N2 0.020 -MTQ plan-2 C2 0.020 -MTQ plan-2 H2L 0.020 -MTQ plan-2 H2 0.020 -MTQ plan-3 "C1'" 0.020 -MTQ plan-3 C6 0.020 -MTQ plan-3 "S1'" 0.020 -MTQ plan-3 "C2'" 0.020 -MTQ plan-4 "C2'" 0.020 -MTQ plan-4 "C1'" 0.020 -MTQ plan-4 "S2'" 0.020 -MTQ plan-4 "C3'" 0.020 -MTQ plan-5 "C3'" 0.020 -MTQ plan-5 "C2'" 0.020 -MTQ plan-5 "O3'" 0.020 -MTQ plan-5 "C4'" 0.020 +MTQ plan-1 C2 0.020 +MTQ plan-1 N1 0.020 +MTQ plan-1 N2 0.020 +MTQ plan-1 N3 0.020 +MTQ plan-2 C2 0.020 +MTQ plan-2 H2 0.020 +MTQ plan-2 H2L 0.020 +MTQ plan-2 N2 0.020 +MTQ plan-3 C4 0.020 +MTQ plan-3 C9 0.020 +MTQ plan-3 N3 0.020 +MTQ plan-3 O4 0.020 +MTQ plan-4 "C1'" 0.020 +MTQ plan-4 C6 0.020 +MTQ plan-4 C7 0.020 +MTQ plan-4 N5 0.020 +MTQ plan-5 C10 0.020 +MTQ plan-5 C7 0.020 +MTQ plan-5 H8 0.020 +MTQ plan-5 N8 0.020 +MTQ plan-6 C10 0.020 +MTQ plan-6 C4 0.020 +MTQ plan-6 C9 0.020 +MTQ plan-6 N5 0.020 +MTQ plan-7 C10 0.020 +MTQ plan-7 C9 0.020 +MTQ plan-7 N1 0.020 +MTQ plan-7 N8 0.020 +MTQ plan-8 "C1'" 0.020 +MTQ plan-8 "C2'" 0.020 +MTQ plan-8 C6 0.020 +MTQ plan-8 "S1'" 0.020 +MTQ plan-9 "C1'" 0.020 +MTQ plan-9 "C2'" 0.020 +MTQ plan-9 "C3'" 0.020 +MTQ plan-9 "S2'" 0.020 +MTQ plan-10 "C2'" 0.020 +MTQ plan-10 "C3'" 0.020 +MTQ plan-10 "C4'" 0.020 +MTQ plan-10 "O3'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MTQ ring-1 N1 NO +MTQ ring-1 C2 NO +MTQ ring-1 N3 NO +MTQ ring-1 C4 NO +MTQ ring-1 C9 NO +MTQ ring-1 C10 NO +MTQ ring-2 N5 NO +MTQ ring-2 C6 NO +MTQ ring-2 C7 NO +MTQ ring-2 N8 NO +MTQ ring-2 C9 NO +MTQ ring-2 C10 NO +MTQ ring-3 C6 NO +MTQ ring-3 C7 NO +MTQ ring-3 C1' NO +MTQ ring-3 C2' NO +MTQ ring-3 C3' NO +MTQ ring-3 O3' NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MTQ acedrg 290 "dictionary generator" +MTQ acedrg_database 12 "data source" +MTQ rdkit 2019.09.1 "Chemoinformatics tool" +MTQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MTQ servalcat 0.4.62 'optimization tool' diff --git a/m/MTV.cif b/m/MTV.cif index 0a2cf1cceb..46733e7026 100644 --- a/m/MTV.cif +++ b/m/MTV.cif @@ -7,52 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MTV MTV '(MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYB' NON-POLYMER 34 27 . +MTV MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) NON-POLYMER 33 26 . data_comp_MTV + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MTV OM1 O O 0.000 1.761 4.332 -1.281 -MTV MOM1 MO MO -1.000 1.574 3.172 0.007 -MTV "S1'" S S2 0.000 -0.747 2.492 0.292 -MTV OM2 O OH1 0.000 2.379 3.826 1.717 -MTV HM11 H H 0.000 3.292 4.121 1.723 -MTV "S2'" S S2 0.000 2.416 0.971 -0.616 -MTV "C2'" C C 0.000 0.815 0.168 -0.419 -MTV "C1'" C C 0.000 -0.407 0.789 -0.170 -MTV C6 C CR6 0.000 -1.598 -0.046 -0.235 -MTV "C3'" C C 0.000 0.869 -1.228 -0.506 -MTV "C4'" C CH2 0.000 2.185 -1.889 -0.826 -MTV "H4'1" H H 0.000 2.934 -1.124 -1.040 -MTV "H4'2" H H 0.000 2.065 -2.533 -1.700 -MTV "O4'" O O2 0.000 2.608 -2.673 0.292 -MTV P P P 0.000 3.977 -3.521 0.300 -MTV O3P O OP -0.666 3.895 -4.620 -0.736 -MTV O2P O OP -0.666 4.184 -4.132 1.669 -MTV O1P O OP -0.666 5.138 -2.607 -0.025 -MTV "O3'" O O2 0.000 -0.210 -1.991 -0.314 -MTV C7 C CH1 0.000 -1.482 -1.448 -0.759 -MTV H7 H H 0.000 -1.532 -1.448 -1.857 -MTV N8 N NR16 0.000 -2.575 -2.261 -0.200 -MTV H8 H H 0.000 -2.424 -3.252 0.078 -MTV C10 C CR66 0.000 -3.809 -1.656 -0.060 -MTV N1 N NRD6 0.000 -4.936 -2.345 -0.093 -MTV C9 C CR66 0.000 -3.859 -0.255 0.130 -MTV N5 N NRD6 0.000 -2.737 0.466 0.144 -MTV C4 C CR6 0.000 -5.178 0.356 0.321 -MTV O4 O O 0.000 -5.298 1.556 0.523 -MTV N3 N NRD6 0.000 -6.249 -0.451 0.267 -MTV C2 C CR6 0.000 -6.114 -1.750 0.064 -MTV N2 N NH2 0.000 -7.252 -2.527 0.011 -MTV H22N H H 0.000 -8.168 -2.106 0.126 -MTV H21N H H 0.000 -7.185 -3.527 -0.143 +MTV MOM1 MOM1 MO MO 5.00 47.055 4.487 110.072 +MTV N1 N1 N NRD6 0 52.848 -0.517 106.059 +MTV C2 C2 C CR6 0 53.391 0.100 104.976 +MTV N2 N2 N NH2 0 54.387 -0.493 104.332 +MTV N3 N3 N NRD6 0 52.947 1.305 104.537 +MTV C4 C4 C CR6 0 52.045 2.040 105.283 +MTV O4 O4 O O 0 51.637 3.103 104.850 +MTV N5 N5 N NRD6 0 50.817 2.268 107.358 +MTV C6 C6 C CR66 0 50.359 1.737 108.480 +MTV C7 C7 C CH1 0 50.907 0.438 109.060 +MTV N8 N8 N NR16 0 51.683 -0.324 108.078 +MTV C9 C9 C CR66 0 51.608 1.542 106.531 +MTV C10 C10 C CR66 0 52.052 0.202 106.912 +MTV "C1'" C1' C CR6 0 49.298 2.346 109.161 +MTV "S1'" S1' S S1 -1 49.218 4.009 109.362 +MTV "C2'" C2' C CR6 0 48.292 1.534 109.697 +MTV "S2'" S2' S S1 -1 46.754 2.177 109.906 +MTV "C3'" C3' C CR6 0 48.655 0.212 110.023 +MTV "O3'" O3' O O 0 49.796 -0.380 109.555 +MTV "C4'" C4' C CH2 0 47.840 -0.692 110.916 +MTV "O4'" O4' O O2 0 48.555 -1.882 111.279 +MTV P P P P 0 48.109 -2.849 112.502 +MTV O1P O1P O O 0 48.192 -2.002 113.764 +MTV O2P O2P O OP -1 49.111 -3.993 112.500 +MTV O3P O3P O OP -1 46.693 -3.314 112.194 +MTV OM1 OM1 O O -2 47.536 4.313 111.651 +MTV OM2 OM2 O O -1 47.371 6.115 110.157 +MTV H21N H21N H H 0 54.748 -0.110 103.636 +MTV H22N H22N H H 0 54.685 -1.267 104.602 +MTV H7 H7 H H 0 51.513 0.668 109.842 +MTV H8 H8 H H 0 51.925 -1.142 108.280 +MTV "H4'1" H4'1 H H 0 47.003 -0.926 110.451 +MTV "H4'2" H4'2 H H 0 47.580 -0.191 111.724 +MTV HM11 HM11 H H 0 46.635 6.559 110.050 loop_ _chem_comp_tree.comp_id @@ -60,91 +62,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MTV OM1 n/a MOM1 START -MTV MOM1 OM1 "S2'" . -MTV "S1'" MOM1 . . -MTV OM2 MOM1 HM11 . -MTV HM11 OM2 . . -MTV "S2'" MOM1 "C2'" . -MTV "C2'" "S2'" "C3'" . -MTV "C1'" "C2'" C6 . -MTV C6 "C1'" . . -MTV "C3'" "C2'" "O3'" . -MTV "C4'" "C3'" "O4'" . -MTV "H4'1" "C4'" . . -MTV "H4'2" "C4'" . . -MTV "O4'" "C4'" P . -MTV P "O4'" O1P . -MTV O3P P . . -MTV O2P P . . -MTV O1P P . . -MTV "O3'" "C3'" C7 . -MTV C7 "O3'" N8 . -MTV H7 C7 . . -MTV N8 C7 C10 . -MTV H8 N8 . . -MTV C10 N8 C9 . -MTV N1 C10 . . -MTV C9 C10 C4 . -MTV N5 C9 . . -MTV C4 C9 N3 . -MTV O4 C4 . . -MTV N3 C4 C2 . -MTV C2 N3 N2 . -MTV N2 C2 H21N . -MTV H22N N2 . . -MTV H21N N2 . END -MTV N1 C2 . ADD -MTV N5 C6 . ADD -MTV C6 C7 . ADD -MTV "C1'" "S1'" . ADD +MTV OM1 n/a MOM1 START +MTV MOM1 OM1 "S2'" . +MTV "S1'" MOM1 . . +MTV OM2 MOM1 HM11 . +MTV HM11 OM2 . . +MTV "S2'" MOM1 "C2'" . +MTV "C2'" "S2'" "C3'" . +MTV "C1'" "C2'" C6 . +MTV C6 "C1'" . . +MTV "C3'" "C2'" "O3'" . +MTV "C4'" "C3'" "O4'" . +MTV "H4'1" "C4'" . . +MTV "H4'2" "C4'" . . +MTV "O4'" "C4'" P . +MTV P "O4'" O1P . +MTV O3P P . . +MTV O2P P . . +MTV O1P P . . +MTV "O3'" "C3'" C7 . +MTV C7 "O3'" N8 . +MTV H7 C7 . . +MTV N8 C7 C10 . +MTV H8 N8 . . +MTV C10 N8 C9 . +MTV N1 C10 . . +MTV C9 C10 C4 . +MTV N5 C9 . . +MTV C4 C9 N3 . +MTV O4 C4 . . +MTV N3 C4 C2 . +MTV C2 N3 N2 . +MTV N2 C2 H21N . +MTV H22N N2 . . +MTV H21N N2 . END +MTV N1 C2 . ADD +MTV N5 C6 . ADD +MTV C6 C7 . ADD +MTV "C1'" "S1'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MTV N1 N[6](C[6,6]C[6,6]N[6])(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +MTV C2 C[6](N[6]C[6,6])(N[6]C[6])(NHH){1|C<3>,1|N<3>,1|O<1>} +MTV N2 N(C[6]N[6]2)(H)2 +MTV N3 N[6](C[6]C[6,6]O)(C[6]N[6]N){1|C<3>,1|N<2>} +MTV C4 C[6](C[6,6]C[6,6]N[6])(N[6]C[6])(O){1|C<3>,1|N<2>,2|N<3>} +MTV O4 O(C[6]C[6,6]N[6]) +MTV N5 N[6](C[6,6]C[6,6]C[6])2{1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,1|S<1>,2|N<2>} +MTV C6 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6])(C[6]C[6]S){1|H<1>,1|S<1>,3|C<3>} +MTV C7 C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>} +MTV N8 N[6](C[6,6]C[6,6]O[6]H)(C[6,6]C[6,6]N[6])(H){1|N<2>,4|C<3>} +MTV C9 C[6,6](C[6,6]N[6]2)(N[6]C[6,6])(C[6]N[6]O){1|C<4>,1|H<1>,2|C<3>} +MTV C10 C[6,6](C[6,6]C[6]N[6])(N[6]C[6,6]H)(N[6]C[6]){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +MTV "C1'" C[6](C[6,6]C[6,6]N[6])(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>} +MTV "S1'" S(C[6]C[6,6]C[6]) +MTV "C2'" C[6](C[6]C[6,6]S)(C[6]O[6]C)(S){1|C<4>,1|N<2>} +MTV "S2'" S(C[6]C[6]2) +MTV "C3'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO){1|C<3>,1|H<1>,1|N<3>,1|S<1>} +MTV "O3'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]C){1|H<1>,1|N<2>,1|S<1>,2|C<3>} +MTV "C4'" C(C[6]C[6]O[6])(OP)(H)2 +MTV "O4'" O(CC[6]HH)(PO3) +MTV P P(OC)(O)3 +MTV O1P O(PO3) +MTV O2P O(PO3) +MTV O3P O(PO3) +MTV OM1 O +MTV OM2 O(H) +MTV H21N H(NC[6]H) +MTV H22N H(NC[6]H) +MTV H7 H(C[6,6]C[6,6]N[6]O[6]) +MTV H8 H(N[6]C[6,6]2) +MTV "H4'1" H(CC[6]HO) +MTV "H4'2" H(CC[6]HO) +MTV HM11 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MTV N1 C2 single 1.350 0.020 1.350 0.020 -MTV N2 C2 single 1.355 0.020 1.355 0.020 -MTV C2 N3 double 1.350 0.020 1.350 0.020 -MTV N3 C4 single 1.350 0.020 1.350 0.020 -MTV O4 C4 double 1.250 0.020 1.250 0.020 -MTV N5 C6 single 1.350 0.020 1.350 0.020 -MTV C6 C7 single 1.480 0.020 1.480 0.020 -MTV N8 C7 single 1.465 0.020 1.465 0.020 -MTV C4 C9 single 1.490 0.020 1.490 0.020 -MTV N5 C9 double 1.350 0.020 1.350 0.020 -MTV N1 C10 double 1.350 0.020 1.350 0.020 -MTV C10 N8 single 1.337 0.020 1.337 0.020 -MTV C9 C10 single 1.490 0.020 1.490 0.020 -MTV C6 "C1'" double 1.500 0.020 1.500 0.020 -MTV "C1'" "S1'" single 1.665 0.020 1.665 0.020 -MTV "C1'" "C2'" single 1.460 0.020 1.460 0.020 -MTV "C2'" "S2'" single 1.665 0.020 1.665 0.020 -MTV "C3'" "C2'" double 1.330 0.020 1.330 0.020 -MTV C7 "O3'" single 1.426 0.020 1.426 0.020 -MTV "O3'" "C3'" single 1.454 0.020 1.454 0.020 -MTV "C4'" "C3'" single 1.510 0.020 1.510 0.020 -MTV "O4'" "C4'" single 1.426 0.020 1.426 0.020 -MTV P "O4'" single 1.610 0.020 1.610 0.020 -MTV O1P P deloc 1.510 0.020 1.510 0.020 -MTV O2P P deloc 1.510 0.020 1.510 0.020 -MTV O3P P deloc 1.510 0.020 1.510 0.020 -MTV "S1'" MOM1 single 2.325 0.020 2.325 0.020 -MTV "S2'" MOM1 single 2.325 0.020 2.325 0.020 -MTV H7 C7 single 1.089 0.010 0.989 0.005 -MTV H8 N8 single 1.016 0.010 0.899 0.007 -MTV MOM1 OM1 double 1.865 0.020 1.865 0.020 -MTV OM2 MOM1 single 2.059 0.020 2.059 0.020 -MTV "H4'1" "C4'" single 1.089 0.010 0.989 0.005 -MTV "H4'2" "C4'" single 1.089 0.010 0.989 0.005 -MTV H21N N2 single 1.016 0.010 0.899 0.007 -MTV H22N N2 single 1.016 0.010 0.899 0.007 -MTV HM11 OM2 single 0.970 0.012 0.839 0.014 +MTV "S1'" MOM1 SING n 2.37 0.1 2.37 0.1 +MTV "S2'" MOM1 SING n 2.37 0.1 2.37 0.1 +MTV MOM1 OM1 DOUB n 1.66 0.02 1.66 0.02 +MTV MOM1 OM2 SING n 1.66 0.02 1.66 0.02 +MTV N1 C2 SINGLE n 1.353 0.0117 1.353 0.0117 +MTV C2 N2 SINGLE n 1.322 0.0151 1.322 0.0151 +MTV C2 N3 DOUBLE n 1.353 0.0100 1.353 0.0100 +MTV N3 C4 SINGLE n 1.368 0.0183 1.368 0.0183 +MTV C4 O4 DOUBLE n 1.216 0.0182 1.216 0.0182 +MTV N5 C6 SINGLE n 1.302 0.0200 1.302 0.0200 +MTV C6 C7 SINGLE n 1.505 0.0195 1.505 0.0195 +MTV C7 N8 SINGLE n 1.460 0.0142 1.460 0.0142 +MTV C4 C9 SINGLE n 1.396 0.0200 1.396 0.0200 +MTV N5 C9 DOUBLE n 1.336 0.0197 1.336 0.0197 +MTV N1 C10 DOUBLE n 1.356 0.0200 1.356 0.0200 +MTV N8 C10 SINGLE n 1.319 0.0169 1.319 0.0169 +MTV C9 C10 SINGLE n 1.440 0.0200 1.440 0.0200 +MTV C6 "C1'" DOUBLE n 1.382 0.0200 1.382 0.0200 +MTV "C1'" "S1'" SINGLE n 1.672 0.0199 1.672 0.0199 +MTV "C1'" "C2'" SINGLE n 1.379 0.0200 1.379 0.0200 +MTV "C2'" "S2'" SINGLE n 1.672 0.0199 1.672 0.0199 +MTV "C2'" "C3'" DOUBLE n 1.378 0.0200 1.378 0.0200 +MTV C7 "O3'" SINGLE n 1.460 0.0142 1.460 0.0142 +MTV "C3'" "O3'" SINGLE n 1.346 0.0200 1.346 0.0200 +MTV "C3'" "C4'" SINGLE n 1.502 0.0134 1.502 0.0134 +MTV "C4'" "O4'" SINGLE n 1.428 0.0200 1.428 0.0200 +MTV "O4'" P SINGLE n 1.620 0.0143 1.620 0.0143 +MTV P O1P DOUBLE n 1.521 0.0200 1.521 0.0200 +MTV P O2P SINGLE n 1.521 0.0200 1.521 0.0200 +MTV P O3P SINGLE n 1.521 0.0200 1.521 0.0200 +MTV N2 H21N SINGLE n 1.013 0.0120 0.871 0.0200 +MTV N2 H22N SINGLE n 1.013 0.0120 0.871 0.0200 +MTV C7 H7 SINGLE n 1.092 0.0100 1.015 0.0200 +MTV N8 H8 SINGLE n 1.013 0.0120 0.875 0.0200 +MTV "C4'" "H4'1" SINGLE n 1.092 0.0100 0.986 0.0200 +MTV "C4'" "H4'2" SINGLE n 1.092 0.0100 0.986 0.0200 +MTV OM2 HM11 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -153,68 +194,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MTV OM1 MOM1 "S1'" 90.000 3.000 -MTV OM1 MOM1 OM2 90.000 3.000 -MTV OM1 MOM1 "S2'" 90.000 3.000 -MTV "S1'" MOM1 OM2 90.000 3.000 -MTV "S1'" MOM1 "S2'" 90.000 3.000 -MTV OM2 MOM1 "S2'" 90.000 3.000 -MTV MOM1 "S1'" "C1'" 93.107 3.000 -MTV MOM1 OM2 HM11 120.000 3.000 -MTV MOM1 "S2'" "C2'" 93.873 3.000 -MTV "S2'" "C2'" "C1'" 120.000 3.000 -MTV "S2'" "C2'" "C3'" 120.000 3.000 -MTV "C1'" "C2'" "C3'" 120.000 3.000 -MTV "C2'" "C1'" C6 120.000 3.000 -MTV "C2'" "C1'" "S1'" 120.000 3.000 -MTV C6 "C1'" "S1'" 120.000 3.000 -MTV "C1'" C6 N5 120.000 3.000 -MTV "C1'" C6 C7 120.000 3.000 -MTV N5 C6 C7 120.000 3.000 -MTV "C2'" "C3'" "C4'" 120.000 3.000 -MTV "C2'" "C3'" "O3'" 120.000 3.000 -MTV "C4'" "C3'" "O3'" 120.000 3.000 -MTV "C3'" "C4'" "H4'1" 109.470 3.000 -MTV "C3'" "C4'" "H4'2" 109.470 3.000 -MTV "C3'" "C4'" "O4'" 109.470 3.000 -MTV "H4'1" "C4'" "H4'2" 107.900 3.000 -MTV "H4'1" "C4'" "O4'" 109.470 3.000 -MTV "H4'2" "C4'" "O4'" 109.470 3.000 -MTV "C4'" "O4'" P 120.500 3.000 -MTV "O4'" P O3P 108.200 3.000 -MTV "O4'" P O2P 108.200 3.000 -MTV "O4'" P O1P 108.200 3.000 -MTV O3P P O2P 119.900 3.000 -MTV O3P P O1P 119.900 3.000 -MTV O2P P O1P 119.900 3.000 -MTV "C3'" "O3'" C7 111.800 3.000 -MTV "O3'" C7 H7 109.470 3.000 -MTV "O3'" C7 N8 109.500 3.000 -MTV "O3'" C7 C6 109.470 3.000 -MTV H7 C7 N8 109.500 3.000 -MTV H7 C7 C6 109.470 3.000 -MTV N8 C7 C6 109.500 3.000 -MTV C7 N8 H8 120.000 3.000 -MTV C7 N8 C10 120.000 3.000 -MTV H8 N8 C10 120.000 3.000 -MTV N8 C10 N1 120.000 3.000 -MTV N8 C10 C9 120.000 3.000 -MTV N1 C10 C9 120.000 3.000 -MTV C10 N1 C2 120.000 3.000 -MTV C10 C9 N5 120.000 3.000 -MTV C10 C9 C4 120.000 3.000 -MTV N5 C9 C4 120.000 3.000 -MTV C9 N5 C6 120.000 3.000 -MTV C9 C4 O4 120.000 3.000 -MTV C9 C4 N3 120.000 3.000 -MTV O4 C4 N3 120.000 3.000 -MTV C4 N3 C2 120.000 3.000 -MTV N3 C2 N2 120.000 3.000 -MTV N3 C2 N1 120.000 3.000 -MTV N2 C2 N1 120.000 3.000 -MTV C2 N2 H22N 120.000 3.000 -MTV C2 N2 H21N 120.000 3.000 -MTV H22N N2 H21N 120.000 3.000 +MTV MOM1 "S1'" "C1'" 109.47 5.0 +MTV MOM1 "S2'" "C2'" 109.47 5.0 +MTV MOM1 OM2 HM11 109.47 5.0 +MTV C2 N1 C10 119.062 3.00 +MTV N1 C2 N2 118.933 1.50 +MTV N1 C2 N3 122.131 2.12 +MTV N2 C2 N3 118.936 1.50 +MTV C2 N2 H21N 119.819 2.76 +MTV C2 N2 H22N 119.819 2.76 +MTV H21N N2 H22N 120.362 3.00 +MTV C2 N3 C4 119.295 3.00 +MTV N3 C4 O4 119.717 3.00 +MTV N3 C4 C9 120.140 3.00 +MTV O4 C4 C9 120.143 2.03 +MTV C6 N5 C9 119.907 3.00 +MTV N5 C6 C7 123.240 3.00 +MTV N5 C6 "C1'" 116.902 3.00 +MTV C7 C6 "C1'" 119.859 3.00 +MTV C6 C7 N8 112.042 3.00 +MTV C6 C7 "O3'" 111.088 3.00 +MTV C6 C7 H7 108.125 2.86 +MTV N8 C7 "O3'" 108.155 2.04 +MTV N8 C7 H7 108.235 3.00 +MTV "O3'" C7 H7 108.545 1.50 +MTV C7 N8 C10 122.130 3.00 +MTV C7 N8 H8 118.739 3.00 +MTV C10 N8 H8 119.132 3.00 +MTV C4 C9 N5 118.048 3.00 +MTV C4 C9 C10 119.300 3.00 +MTV N5 C9 C10 122.653 3.00 +MTV N1 C10 N8 118.843 2.01 +MTV N1 C10 C9 120.072 3.00 +MTV N8 C10 C9 121.085 2.51 +MTV C6 "C1'" "S1'" 120.621 3.00 +MTV C6 "C1'" "C2'" 118.757 3.00 +MTV "S1'" "C1'" "C2'" 120.621 3.00 +MTV "C1'" "C2'" "S2'" 121.163 3.00 +MTV "C1'" "C2'" "C3'" 117.673 2.73 +MTV "S2'" "C2'" "C3'" 121.163 3.00 +MTV "C2'" "C3'" "O3'" 123.615 1.50 +MTV "C2'" "C3'" "C4'" 123.046 3.00 +MTV "O3'" "C3'" "C4'" 113.339 3.00 +MTV C7 "O3'" "C3'" 119.709 3.00 +MTV "C3'" "C4'" "O4'" 109.497 3.00 +MTV "C3'" "C4'" "H4'1" 109.367 1.61 +MTV "C3'" "C4'" "H4'2" 109.367 1.61 +MTV "O4'" "C4'" "H4'1" 112.245 3.00 +MTV "O4'" "C4'" "H4'2" 112.245 3.00 +MTV "H4'1" "C4'" "H4'2" 108.295 3.00 +MTV "C4'" "O4'" P 121.760 3.00 +MTV "O4'" P O1P 105.737 3.00 +MTV "O4'" P O2P 105.737 3.00 +MTV "O4'" P O3P 105.737 3.00 +MTV O1P P O2P 112.951 3.00 +MTV O1P P O3P 112.951 3.00 +MTV O2P P O3P 112.951 3.00 +MTV "S1'" MOM1 "S2'" 90.0 5.0 +MTV "S1'" MOM1 OM2 90.0 5.0 +MTV "S1'" MOM1 OM1 90.0 5.0 +MTV "S2'" MOM1 OM2 180.0 5.0 +MTV "S2'" MOM1 OM1 90.0 5.0 +MTV OM2 MOM1 OM1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -226,31 +267,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MTV var_1 OM1 MOM1 "S1'" "C1'" 115.598 20.000 1 -MTV var_2 OM1 MOM1 OM2 HM11 -53.358 20.000 1 -MTV var_3 OM1 MOM1 "S2'" "C2'" -118.918 20.000 1 -MTV var_4 MOM1 "S2'" "C2'" "C3'" -171.332 20.000 1 -MTV var_5 "S2'" "C2'" "C1'" C6 171.603 20.000 1 -MTV var_6 "C2'" "C1'" "S1'" MOM1 6.600 20.000 1 -MTV var_7 "C2'" "C1'" C6 N5 172.140 20.000 1 -MTV var_8 "C1'" C6 C7 "O3'" 36.556 20.000 1 -MTV var_9 "S2'" "C2'" "C3'" "O3'" 176.414 20.000 1 -MTV var_10 "C2'" "C3'" "C4'" "O4'" 114.992 20.000 3 -MTV var_11 "C3'" "C4'" "O4'" P 179.973 20.000 1 -MTV var_12 "C4'" "O4'" P O1P 55.006 20.000 1 -MTV var_13 "C2'" "C3'" "O3'" C7 34.302 20.000 1 -MTV var_14 "C3'" "O3'" C7 N8 -167.099 20.000 1 -MTV CONST_1 "O3'" C7 N8 C10 0.000 0.000 0 -MTV CONST_2 C7 N8 C10 C9 0.000 0.000 0 -MTV CONST_3 N8 C10 N1 C2 180.000 0.000 0 -MTV CONST_4 C10 N1 C2 N3 0.000 0.000 0 -MTV CONST_5 N8 C10 C9 C4 -177.987 0.000 0 -MTV CONST_6 C10 C9 N5 C6 0.000 0.000 0 -MTV CONST_7 C9 N5 C6 "C1'" 180.000 0.000 0 -MTV CONST_8 C10 C9 C4 N3 0.000 0.000 0 -MTV CONST_9 C9 C4 N3 C2 0.000 0.000 0 -MTV CONST_10 C4 N3 C2 N2 180.000 0.000 0 -MTV CONST_11 N3 C2 N2 H21N 179.987 0.000 0 +MTV sp2_sp2_11 N3 C2 N1 C10 0.000 5.0 1 +MTV sp2_sp2_37 C9 C10 N1 C2 0.000 5.0 1 +MTV sp2_sp2_21 N1 C10 C9 C4 0.000 5.0 1 +MTV sp2_sp2_24 N8 C10 C9 N5 0.000 5.0 1 +MTV sp2_sp2_7 C6 "C1'" "C2'" "C3'" 0.000 5.0 1 +MTV sp2_sp2_10 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MTV sp2_sp2_3 "C1'" "C2'" "C3'" "O3'" 0.000 5.0 1 +MTV sp2_sp2_6 "S2'" "C2'" "C3'" "C4'" 0.000 5.0 1 +MTV sp2_sp2_1 "C2'" "C3'" "O3'" C7 0.000 5.0 1 +MTV sp2_sp3_14 "C2'" "C3'" "C4'" "O4'" -90.000 20.0 6 +MTV sp3_sp3_4 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MTV sp3_sp3_9 "C4'" "O4'" P O1P 60.000 10.0 3 +MTV sp2_sp2_31 N1 C2 N2 H21N 180.000 5.0 2 +MTV sp2_sp2_34 N3 C2 N2 H22N 180.000 5.0 2 +MTV sp2_sp2_13 N1 C2 N3 C4 0.000 5.0 1 +MTV sp2_sp2_15 C9 C4 N3 C2 0.000 5.0 1 +MTV sp2_sp2_17 N3 C4 C9 C10 0.000 5.0 1 +MTV sp2_sp2_20 O4 C4 C9 N5 0.000 5.0 1 +MTV sp2_sp2_35 C10 C9 N5 C6 0.000 5.0 1 +MTV sp2_sp2_25 C7 C6 N5 C9 0.000 5.0 1 +MTV sp2_sp2_39 "C2'" "C1'" C6 C7 0.000 5.0 1 +MTV sp2_sp2_42 "S1'" "C1'" C6 N5 0.000 5.0 1 +MTV sp2_sp3_1 N5 C6 C7 N8 0.000 20.0 6 +MTV sp3_sp3_1 C6 C7 "O3'" "C3'" -60.000 20.0 3 +MTV sp2_sp3_7 C10 N8 C7 C6 0.000 20.0 6 +MTV sp2_sp2_27 C9 C10 N8 C7 0.000 5.0 1 +MTV sp2_sp2_30 N1 C10 N8 H8 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -260,42 +303,92 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MTV chir_01 C7 C6 N8 "O3'" positiv +MTV chir_1 C7 "O3'" N8 C6 negative +MTV chir_2 P "O4'" O2P O3P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -MTV plan-1 N1 0.020 -MTV plan-1 C2 0.020 -MTV plan-1 C10 0.020 -MTV plan-1 N3 0.020 -MTV plan-1 C4 0.020 -MTV plan-1 N2 0.020 -MTV plan-1 O4 0.020 -MTV plan-1 C9 0.020 -MTV plan-1 N5 0.020 -MTV plan-1 C6 0.020 -MTV plan-1 C7 0.020 -MTV plan-1 N8 0.020 -MTV plan-1 "C1'" 0.020 -MTV plan-1 H8 0.020 -MTV plan-1 H22N 0.020 -MTV plan-1 H21N 0.020 -MTV plan-2 N2 0.020 -MTV plan-2 C2 0.020 -MTV plan-2 H21N 0.020 -MTV plan-2 H22N 0.020 -MTV plan-3 "C1'" 0.020 -MTV plan-3 C6 0.020 -MTV plan-3 "S1'" 0.020 -MTV plan-3 "C2'" 0.020 -MTV plan-4 "C2'" 0.020 -MTV plan-4 "C1'" 0.020 -MTV plan-4 "S2'" 0.020 -MTV plan-4 "C3'" 0.020 -MTV plan-5 "C3'" 0.020 -MTV plan-5 "C2'" 0.020 -MTV plan-5 "O3'" 0.020 -MTV plan-5 "C4'" 0.020 +MTV plan-1 C2 0.020 +MTV plan-1 N1 0.020 +MTV plan-1 N2 0.020 +MTV plan-1 N3 0.020 +MTV plan-2 C2 0.020 +MTV plan-2 H21N 0.020 +MTV plan-2 H22N 0.020 +MTV plan-2 N2 0.020 +MTV plan-3 C4 0.020 +MTV plan-3 C9 0.020 +MTV plan-3 N3 0.020 +MTV plan-3 O4 0.020 +MTV plan-4 "C1'" 0.020 +MTV plan-4 C6 0.020 +MTV plan-4 C7 0.020 +MTV plan-4 N5 0.020 +MTV plan-5 C10 0.020 +MTV plan-5 C7 0.020 +MTV plan-5 H8 0.020 +MTV plan-5 N8 0.020 +MTV plan-6 C10 0.020 +MTV plan-6 C4 0.020 +MTV plan-6 C9 0.020 +MTV plan-6 N5 0.020 +MTV plan-7 C10 0.020 +MTV plan-7 C9 0.020 +MTV plan-7 N1 0.020 +MTV plan-7 N8 0.020 +MTV plan-8 "C1'" 0.020 +MTV plan-8 "C2'" 0.020 +MTV plan-8 C6 0.020 +MTV plan-8 "S1'" 0.020 +MTV plan-9 "C1'" 0.020 +MTV plan-9 "C2'" 0.020 +MTV plan-9 "C3'" 0.020 +MTV plan-9 "S2'" 0.020 +MTV plan-10 "C2'" 0.020 +MTV plan-10 "C3'" 0.020 +MTV plan-10 "C4'" 0.020 +MTV plan-10 "O3'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +MTV ring-1 N1 NO +MTV ring-1 C2 NO +MTV ring-1 N3 NO +MTV ring-1 C4 NO +MTV ring-1 C9 NO +MTV ring-1 C10 NO +MTV ring-2 N5 NO +MTV ring-2 C6 NO +MTV ring-2 C7 NO +MTV ring-2 N8 NO +MTV ring-2 C9 NO +MTV ring-2 C10 NO +MTV ring-3 C6 NO +MTV ring-3 C7 NO +MTV ring-3 C1' NO +MTV ring-3 C2' NO +MTV ring-3 C3' NO +MTV ring-3 O3' NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MTV acedrg 289 "dictionary generator" +MTV acedrg_database 12 "data source" +MTV rdkit 2019.09.1 "Chemoinformatics tool" +MTV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MTV servalcat 0.4.62 'optimization tool' diff --git a/m/MYQ.cif b/m/MYQ.cif index 8261910980..1892b0421c 100644 --- a/m/MYQ.cif +++ b/m/MYQ.cif @@ -7,31 +7,33 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MYQ MYQ '(S)-(1,2-DICARBOXYETHYLTHIO)GOLD ' NON-POLYMER 13 10 . +MYQ MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD NON-POLYMER 12 9 . data_comp_MYQ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MYQ AU AU AU 0.000 0.000 0.000 0.000 -MYQ S S S2 0.000 -1.493 -1.635 1.163 -MYQ C2 C CH1 0.000 -1.764 -3.143 0.219 -MYQ H2 H H 0.000 -1.099 -3.832 0.759 -MYQ C1 C C 0.000 -1.370 -3.440 -1.184 -MYQ O2 O OC -0.500 -1.553 -4.557 -1.715 -MYQ O1 O OC -0.500 -0.781 -2.590 -1.888 -MYQ C3 C CH2 0.000 -3.131 -3.718 0.613 -MYQ H32 H H 0.000 -3.544 -2.952 1.273 -MYQ H31 H H 0.000 -2.871 -4.601 1.201 -MYQ C4 C C 0.000 -4.164 -4.093 -0.442 -MYQ O3 O OC -0.500 -4.813 -5.149 -0.270 -MYQ O4 O OC -0.500 -4.401 -3.371 -1.436 +MYQ AU AU AU AU 1.00 31.206 57.843 65.054 +MYQ S S S S1 -1 30.117 56.155 63.954 +MYQ O1 O1 O O 0 32.672 54.640 64.359 +MYQ O2 O2 O OC -1 32.053 54.070 66.399 +MYQ O3 O3 O OC -1 31.379 52.496 62.649 +MYQ O4 O4 O O 0 29.739 53.644 61.736 +MYQ C1 C1 C C 0 31.793 54.430 65.228 +MYQ C2 C2 C CH1 0 30.329 54.608 64.865 +MYQ C3 C3 C CH2 0 29.745 53.428 64.108 +MYQ C4 C4 C C 0 30.332 53.173 62.729 +MYQ H2 H2 H H 0 29.853 54.692 65.719 +MYQ H31 H31 H H 0 28.785 53.564 64.005 +MYQ H32 H32 H H 0 29.869 52.621 64.641 loop_ _chem_comp_tree.comp_id @@ -39,41 +41,59 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -MYQ AU n/a S START -MYQ S AU C2 . -MYQ C2 S C3 . -MYQ H2 C2 . . -MYQ C1 C2 O1 . -MYQ O2 C1 . . -MYQ O1 C1 . . -MYQ C3 C2 C4 . -MYQ H32 C3 . . -MYQ H31 C3 . . -MYQ C4 C3 O4 . -MYQ O3 C4 . . -MYQ O4 C4 . END +MYQ AU n/a S START +MYQ S AU C2 . +MYQ C2 S C3 . +MYQ H2 C2 . . +MYQ C1 C2 O1 . +MYQ O2 C1 . . +MYQ O1 C1 . . +MYQ C3 C2 C4 . +MYQ H32 C3 . . +MYQ H31 C3 . . +MYQ C4 C3 O4 . +MYQ O3 C4 . . +MYQ O4 C4 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +MYQ S S(CCCH) +MYQ O1 O(CCO) +MYQ O2 O(CCO) +MYQ O3 O(CCO) +MYQ O4 O(CCO) +MYQ C1 C(CCHS)(O)2 +MYQ C2 C(CCHH)(COO)(H)(S) +MYQ C3 C(CCHS)(COO)(H)2 +MYQ C4 C(CCHH)(O)2 +MYQ H2 H(CCCS) +MYQ H31 H(CCCH) +MYQ H32 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MYQ C2 S single 1.765 0.020 1.765 0.020 -MYQ S AU single 1.800 0.020 1.800 0.020 -MYQ O1 C1 deloc 1.250 0.020 1.250 0.020 -MYQ O2 C1 deloc 1.250 0.020 1.250 0.020 -MYQ O3 C4 deloc 1.250 0.020 1.250 0.020 -MYQ O4 C4 deloc 1.250 0.020 1.250 0.020 -MYQ C1 C2 single 1.500 0.020 1.500 0.020 -MYQ C3 C2 single 1.524 0.020 1.524 0.020 -MYQ H2 C2 single 1.089 0.010 0.989 0.005 -MYQ C4 C3 single 1.510 0.020 1.510 0.020 -MYQ H31 C3 single 1.089 0.010 0.989 0.005 -MYQ H32 C3 single 1.089 0.010 0.989 0.005 +MYQ S AU SING n 2.29 0.05 2.29 0.05 +MYQ S C2 SINGLE n 1.804 0.0166 1.804 0.0166 +MYQ O1 C1 DOUBLE n 1.251 0.0183 1.251 0.0183 +MYQ O2 C1 SINGLE n 1.251 0.0183 1.251 0.0183 +MYQ O3 C4 SINGLE n 1.249 0.0161 1.249 0.0161 +MYQ O4 C4 DOUBLE n 1.249 0.0161 1.249 0.0161 +MYQ C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 +MYQ C2 C3 SINGLE n 1.509 0.0200 1.509 0.0200 +MYQ C3 C4 SINGLE n 1.519 0.0112 1.519 0.0112 +MYQ C2 H2 SINGLE n 1.092 0.0100 0.980 0.0180 +MYQ C3 H31 SINGLE n 1.092 0.0100 0.975 0.0100 +MYQ C3 H32 SINGLE n 1.092 0.0100 0.975 0.0100 loop_ _chem_comp_angle.comp_id @@ -82,25 +102,25 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MYQ AU S C2 113.194 3.000 -MYQ S C2 H2 109.500 3.000 -MYQ S C2 C1 109.500 3.000 -MYQ S C2 C3 109.500 3.000 -MYQ H2 C2 C1 108.810 3.000 -MYQ H2 C2 C3 108.340 3.000 -MYQ C1 C2 C3 109.470 3.000 -MYQ C2 C1 O2 118.500 3.000 -MYQ C2 C1 O1 118.500 3.000 -MYQ O2 C1 O1 123.000 3.000 -MYQ C2 C3 H32 109.470 3.000 -MYQ C2 C3 H31 109.470 3.000 -MYQ C2 C3 C4 109.470 3.000 -MYQ H32 C3 H31 107.900 3.000 -MYQ H32 C3 C4 109.470 3.000 -MYQ H31 C3 C4 109.470 3.000 -MYQ C3 C4 O3 118.500 3.000 -MYQ C3 C4 O4 118.500 3.000 -MYQ O3 C4 O4 123.000 3.000 +MYQ AU S C2 109.47 5.0 +MYQ O1 C1 O2 125.072 3.00 +MYQ O1 C1 C2 117.464 3.00 +MYQ O2 C1 C2 117.464 3.00 +MYQ S C2 C1 109.237 1.50 +MYQ S C2 C3 111.526 2.43 +MYQ S C2 H2 109.084 1.50 +MYQ C1 C2 C3 113.349 3.00 +MYQ C1 C2 H2 108.866 3.00 +MYQ C3 C2 H2 109.439 1.50 +MYQ C2 C3 C4 113.349 3.00 +MYQ C2 C3 H31 109.439 1.50 +MYQ C2 C3 H32 109.439 1.50 +MYQ C4 C3 H31 108.531 1.50 +MYQ C4 C3 H32 108.531 1.50 +MYQ H31 C3 H32 107.937 1.50 +MYQ O3 C4 O4 123.612 1.82 +MYQ O3 C4 C3 118.194 3.00 +MYQ O4 C4 C3 118.194 3.00 loop_ _chem_comp_tor.comp_id @@ -112,10 +132,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MYQ var_1 AU S C2 C3 -152.318 20.000 1 -MYQ var_2 S C2 C1 O1 -0.847 20.000 3 -MYQ var_3 S C2 C3 C4 128.815 20.000 3 -MYQ var_4 C2 C3 C4 O4 -42.787 20.000 3 +MYQ sp2_sp3_1 O1 C1 C2 S 0.000 20.0 6 +MYQ sp3_sp3_1 S C2 C3 C4 180.000 10.0 3 +MYQ sp2_sp3_8 O3 C4 C3 C2 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -125,7 +144,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MYQ chir_01 C2 S C1 C3 positiv +MYQ chir_1 C2 S C1 C3 positive loop_ _chem_comp_plane_atom.comp_id @@ -133,10 +152,27 @@ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd MYQ plan-1 C1 0.020 +MYQ plan-1 C2 0.020 MYQ plan-1 O1 0.020 MYQ plan-1 O2 0.020 -MYQ plan-1 C2 0.020 +MYQ plan-2 C3 0.020 MYQ plan-2 C4 0.020 MYQ plan-2 O3 0.020 MYQ plan-2 O4 0.020 -MYQ plan-2 C3 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MYQ acedrg 290 "dictionary generator" +MYQ acedrg_database 12 "data source" +MYQ rdkit 2019.09.1 "Chemoinformatics tool" +MYQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +MYQ servalcat 0.4.62 'optimization tool' diff --git a/n/N2N.cif b/n/N2N.cif new file mode 100644 index 0000000000..50e626c7fa --- /dev/null +++ b/n/N2N.cif @@ -0,0 +1,575 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N2N N2N . NON-POLYMER 70 39 . + +data_comp_N2N + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N2N PT1 PT1 PT PT 2.00 -3.495 16.494 -8.053 +N2N C01 C01 C CH3 0 -9.950 15.789 -5.332 +N2N O02 O02 O O 0 -11.185 15.142 -5.650 +N2N C03 C03 C CR6 0 -11.367 14.676 -6.926 +N2N C04 C04 C CR16 0 -10.810 13.504 -7.432 +N2N C05 C05 C CR6 0 -11.051 13.109 -8.749 +N2N C06 C06 C CH1 0 -10.465 11.829 -9.375 +N2N C07 C07 C CR66 0 -10.361 10.667 -8.382 +N2N C08 C08 C CR16 0 -11.564 10.016 -8.026 +N2N C09 C09 C CR56 0 -11.492 8.981 -7.144 +N2N O10 O10 O O 0 -12.518 8.201 -6.654 +N2N C11 C11 C CH2 0 -11.921 7.386 -5.645 +N2N O12 O12 O O 0 -10.502 7.511 -5.749 +N2N C13 C13 C CR56 0 -10.291 8.571 -6.606 +N2N C14 C14 C CR16 0 -9.113 9.175 -6.928 +N2N C15 C15 C CR66 0 -9.142 10.256 -7.821 +N2N C16 C16 C CH1 0 -7.792 10.885 -8.156 +N2N N17 N17 N NH1 0 -7.045 11.322 -6.971 +N2N C18 C18 C C 0 -5.703 11.216 -6.814 +N2N O19 O19 O O 0 -4.997 10.443 -7.462 +N2N C20 C20 C CH2 0 -5.067 12.189 -5.832 +N2N C21 C21 C CH2 0 -4.328 13.366 -6.518 +N2N C29 C29 C CH1 0 -7.934 12.117 -9.079 +N2N C30 C30 C CH2 0 -6.799 12.495 -10.026 +N2N O31 O31 O O 0 -7.458 13.353 -11.012 +N2N C32 C32 C CR5 0 -8.794 13.106 -11.036 +N2N O33 O33 O O 0 -9.528 13.717 -11.766 +N2N C34 C34 C CH1 0 -9.098 11.990 -10.060 +N2N C35 C35 C CR16 0 -11.894 13.893 -9.535 +N2N C36 C36 C CR6 0 -12.452 15.066 -9.032 +N2N O37 O37 O O 0 -13.290 15.896 -9.731 +N2N C38 C38 C CH3 0 -12.709 16.833 -10.642 +N2N C39 C39 C CR6 0 -12.209 15.456 -7.717 +N2N O40 O40 O OH1 0 -12.787 16.607 -7.259 +N2N CL1 CL1 CL CL -1 -1.521 17.493 -7.425 +N2N CL2 CL2 CL CL -1 -3.110 17.075 -10.245 +N2N C02 C02 C CH1 0 -4.880 14.792 -6.236 +N2N N09 N09 N N32 0 -5.293 15.684 -8.512 +N2N C10 C10 C CH2 0 -5.927 15.225 -7.274 +N2N N13 N13 N N32 0 -3.846 15.847 -6.167 +N2N H1 H1 H H 0 -9.213 15.178 -5.494 +N2N H2 H2 H H 0 -9.953 16.050 -4.396 +N2N H3 H3 H H 0 -9.846 16.578 -5.888 +N2N H4 H4 H H 0 -10.245 12.992 -6.885 +N2N H5 H5 H H 0 -11.105 11.537 -10.084 +N2N H6 H6 H H 0 -12.401 10.295 -8.396 +N2N H7 H7 H H 0 -12.185 6.451 -5.771 +N2N H8 H8 H H 0 -12.218 7.679 -4.759 +N2N H9 H9 H H 0 -8.299 8.885 -6.549 +N2N H10 H10 H H 0 -7.249 10.206 -8.623 +N2N H11 H11 H H 0 -7.523 11.748 -6.368 +N2N H12 H12 H H 0 -4.423 11.695 -5.281 +N2N H13 H13 H H 0 -5.757 12.535 -5.226 +N2N H14 H14 H H 0 -3.390 13.343 -6.227 +N2N H15 H15 H H 0 -4.327 13.215 -7.491 +N2N H16 H16 H H 0 -8.109 12.909 -8.501 +N2N H17 H17 H H 0 -6.089 12.986 -9.550 +N2N H18 H18 H H 0 -6.407 11.698 -10.457 +N2N H19 H19 H H 0 -8.964 11.149 -10.581 +N2N H20 H20 H H 0 -12.071 13.642 -10.423 +N2N H21 H21 H H 0 -12.118 17.431 -10.156 +N2N H22 H22 H H 0 -13.413 17.349 -11.067 +N2N H23 H23 H H 0 -12.203 16.356 -11.319 +N2N H24 H24 H H 0 -12.609 16.769 -6.436 +N2N H25 H25 H H 0 -5.311 14.795 -5.349 +N2N H26 H26 H H 0 -5.093 15.012 -9.042 +N2N HN1 HN1 H H 0 -5.804 16.252 -8.951 +N2N H27 H27 H H 0 -6.520 14.482 -7.470 +N2N H28 H28 H H 0 -6.460 15.944 -6.902 +N2N H29 H29 H H 0 -4.155 16.552 -5.724 +N2N HN2 HN2 H H 0 -3.100 15.585 -5.763 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N2N C01 C(OC[6a])(H)3 +N2N O02 O(C[6a]C[6a]2)(CH3) +N2N C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2N C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2N C05 C[6a](C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,2|O<2>,4|C<3>} +N2N C06 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>} +N2N C07 C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>} +N2N C08 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>} +N2N C09 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2N O10 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2N C11 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +N2N O12 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2N C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2N C14 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>} +N2N C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)(C[6]C[5,6]HN){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +N2N C16 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +N2N N17 N(C[6]C[6,6a]C[5,6]H)(CCO)(H) +N2N C18 C(NC[6]H)(CCHH)(O) +N2N O19 O(CCN) +N2N C20 C(CCHH)(CNO)(H)2 +N2N C21 C(CCHH)(CCHN)(H)2 +N2N C29 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HN)(C[5]O[5]HH)(H){1|H<1>,1|O<1>,3|C<3>} +N2N C30 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N2N O31 O[5](C[5]C[5,6]HH)(C[5]C[5,6]O){2|C<4>,2|H<1>} +N2N C32 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>} +N2N O33 O(C[5]C[5,6]O[5]) +N2N C34 C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)(H){1|N<3>,3|H<1>,4|C<3>} +N2N C35 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2N C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2N O37 O(C[6a]C[6a]2)(CH3) +N2N C38 C(OC[6a])(H)3 +N2N C39 C[6a](C[6a]C[6a]O)2(OH){1|C<3>,2|H<1>} +N2N O40 O(C[6a]C[6a]2)(H) +N2N CL1 Cl +N2N CL2 Cl +N2N C02 C(CCHH)(CHHN)(NHH)(H) +N2N N09 N(CCHH)(H)2 +N2N C10 C(CCHN)(NHH)(H)2 +N2N N13 N(CCCH)(H)2 +N2N H1 H(CHHO) +N2N H2 H(CHHO) +N2N H3 H(CHHO) +N2N H4 H(C[6a]C[6a]2) +N2N H5 H(C[6]C[6,6a]C[5,6]C[6a]) +N2N H6 H(C[6a]C[5,6a]C[6,6a]) +N2N H7 H(C[5]O[5]2H) +N2N H8 H(C[5]O[5]2H) +N2N H9 H(C[6a]C[5,6a]C[6,6a]) +N2N H10 H(C[6]C[6,6a]C[5,6]N) +N2N H11 H(NC[6]C) +N2N H12 H(CCCH) +N2N H13 H(CCCH) +N2N H14 H(CCCH) +N2N H15 H(CCCH) +N2N H16 H(C[5,6]C[5,6]C[5]C[6]) +N2N H17 H(C[5]C[5,6]O[5]H) +N2N H18 H(C[5]C[5,6]O[5]H) +N2N H19 H(C[5,6]C[5,6]C[5]C[6]) +N2N H20 H(C[6a]C[6a]2) +N2N H21 H(CHHO) +N2N H22 H(CHHO) +N2N H23 H(CHHO) +N2N H24 H(OC[6a]) +N2N H25 H(CCCN) +N2N H26 H(NCH) +N2N HN1 H(NCH) +N2N H27 H(CCHN) +N2N H28 H(CCHN) +N2N H29 H(NCH) +N2N HN2 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N2N CL2 PT1 SING n 2.3 0.01 2.3 0.01 +N2N CL1 PT1 SING n 2.3 0.01 2.3 0.01 +N2N PT1 N09 SING n 2.02 0.03 2.02 0.03 +N2N PT1 N13 SING n 2.02 0.03 2.02 0.03 +N2N C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 +N2N O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 +N2N C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +N2N C30 O31 SINGLE n 1.463 0.0100 1.463 0.0100 +N2N N09 C10 SINGLE n 1.461 0.0200 1.461 0.0200 +N2N C06 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +N2N C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +N2N C02 C10 SINGLE n 1.527 0.0145 1.527 0.0145 +N2N C18 O19 DOUBLE n 1.227 0.0138 1.227 0.0138 +N2N C29 C30 SINGLE n 1.523 0.0100 1.523 0.0100 +N2N O37 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +N2N C02 N13 SINGLE n 1.473 0.0145 1.473 0.0145 +N2N C21 C02 SINGLE n 1.519 0.0184 1.519 0.0184 +N2N C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +N2N C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +N2N C16 C29 SINGLE n 1.532 0.0115 1.532 0.0115 +N2N C05 C35 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2N C35 C36 SINGLE y 1.391 0.0100 1.391 0.0100 +N2N C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +N2N C16 N17 SINGLE n 1.455 0.0129 1.455 0.0129 +N2N C36 O37 SINGLE n 1.368 0.0100 1.368 0.0100 +N2N N17 C18 SINGLE n 1.340 0.0125 1.340 0.0125 +N2N C18 C20 SINGLE n 1.513 0.0130 1.513 0.0130 +N2N C07 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +N2N C07 C08 DOUBLE y 1.412 0.0100 1.412 0.0100 +N2N C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 +N2N C14 C15 DOUBLE y 1.398 0.0130 1.398 0.0130 +N2N C20 C21 SINGLE n 1.524 0.0191 1.524 0.0191 +N2N C36 C39 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2N C08 C09 SINGLE y 1.363 0.0100 1.363 0.0100 +N2N C13 C14 SINGLE y 1.363 0.0100 1.363 0.0100 +N2N C09 C13 DOUBLE y 1.380 0.0100 1.380 0.0100 +N2N C09 O10 SINGLE n 1.379 0.0100 1.379 0.0100 +N2N C03 C04 DOUBLE y 1.391 0.0100 1.391 0.0100 +N2N O12 C13 SINGLE n 1.379 0.0100 1.379 0.0100 +N2N C03 C39 SINGLE y 1.392 0.0100 1.392 0.0100 +N2N C39 O40 SINGLE n 1.365 0.0101 1.365 0.0101 +N2N O10 C11 SINGLE n 1.428 0.0111 1.428 0.0111 +N2N O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 +N2N C11 O12 SINGLE n 1.428 0.0111 1.428 0.0111 +N2N C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +N2N C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C04 H4 SINGLE n 1.085 0.0150 0.939 0.0200 +N2N C06 H5 SINGLE n 1.092 0.0100 0.998 0.0100 +N2N C08 H6 SINGLE n 1.085 0.0150 0.957 0.0200 +N2N C11 H7 SINGLE n 1.092 0.0100 0.980 0.0160 +N2N C11 H8 SINGLE n 1.092 0.0100 0.980 0.0160 +N2N C14 H9 SINGLE n 1.085 0.0150 0.943 0.0100 +N2N C16 H10 SINGLE n 1.092 0.0100 0.987 0.0153 +N2N N17 H11 SINGLE n 1.013 0.0120 0.876 0.0200 +N2N C20 H12 SINGLE n 1.092 0.0100 0.981 0.0172 +N2N C20 H13 SINGLE n 1.092 0.0100 0.981 0.0172 +N2N C21 H14 SINGLE n 1.092 0.0100 0.982 0.0192 +N2N C21 H15 SINGLE n 1.092 0.0100 0.982 0.0192 +N2N C29 H16 SINGLE n 1.092 0.0100 0.996 0.0100 +N2N C30 H17 SINGLE n 1.092 0.0100 0.987 0.0100 +N2N C30 H18 SINGLE n 1.092 0.0100 0.987 0.0100 +N2N C34 H19 SINGLE n 1.092 0.0100 0.997 0.0100 +N2N C35 H20 SINGLE n 1.085 0.0150 0.939 0.0200 +N2N C38 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C38 H22 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N C38 H23 SINGLE n 1.092 0.0100 0.971 0.0159 +N2N O40 H24 SINGLE n 0.966 0.0059 0.858 0.0200 +N2N C02 H25 SINGLE n 1.092 0.0100 0.986 0.0200 +N2N N09 H26 SINGLE n 1.018 0.0520 0.881 0.0200 +N2N N09 HN1 SINGLE n 1.018 0.0520 0.881 0.0200 +N2N C10 H27 SINGLE n 1.092 0.0100 0.970 0.0100 +N2N C10 H28 SINGLE n 1.092 0.0100 0.970 0.0100 +N2N N13 H29 SINGLE n 1.018 0.0520 0.886 0.0200 +N2N N13 HN2 SINGLE n 1.018 0.0520 0.886 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N2N PT1 N09 C10 109.47 5.0 +N2N PT1 N09 H26 109.47 5.0 +N2N PT1 N09 HN1 109.47 5.0 +N2N PT1 N13 C02 109.47 5.0 +N2N PT1 N13 H29 109.47 5.0 +N2N PT1 N13 HN2 109.47 5.0 +N2N O02 C01 H1 109.437 1.50 +N2N O02 C01 H2 109.437 1.50 +N2N O02 C01 H3 109.437 1.50 +N2N H1 C01 H2 109.501 1.55 +N2N H1 C01 H3 109.501 1.55 +N2N H2 C01 H3 109.501 1.55 +N2N C03 O02 C01 117.201 1.50 +N2N C04 C03 C39 120.450 1.50 +N2N C04 C03 O02 124.782 1.50 +N2N C39 C03 O02 114.768 1.50 +N2N C05 C04 C03 120.220 1.50 +N2N C05 C04 H4 119.927 1.50 +N2N C03 C04 H4 119.852 1.50 +N2N C06 C05 C35 120.233 3.00 +N2N C06 C05 C04 120.233 3.00 +N2N C35 C05 C04 119.535 1.50 +N2N C34 C06 C07 108.140 1.62 +N2N C34 C06 C05 114.239 1.50 +N2N C34 C06 H5 107.968 1.50 +N2N C07 C06 C05 112.043 1.57 +N2N C07 C06 H5 107.448 1.50 +N2N C05 C06 H5 107.311 1.50 +N2N C06 C07 C15 122.843 1.50 +N2N C06 C07 C08 117.034 1.50 +N2N C15 C07 C08 120.123 1.50 +N2N C07 C08 C09 117.954 1.50 +N2N C07 C08 H6 120.873 1.50 +N2N C09 C08 H6 121.173 1.50 +N2N C08 C09 C13 121.936 1.50 +N2N C08 C09 O10 128.261 1.50 +N2N C13 C09 O10 109.803 1.50 +N2N C09 O10 C11 105.170 1.50 +N2N O10 C11 O12 108.132 1.50 +N2N O10 C11 H7 109.979 1.50 +N2N O10 C11 H8 109.979 1.50 +N2N O12 C11 H7 109.979 1.50 +N2N O12 C11 H8 109.979 1.50 +N2N H7 C11 H8 108.711 3.00 +N2N C13 O12 C11 105.170 1.50 +N2N C14 C13 C09 121.936 1.50 +N2N C14 C13 O12 128.261 1.50 +N2N C09 C13 O12 109.803 1.50 +N2N C15 C14 C13 117.902 1.50 +N2N C15 C14 H9 120.921 1.50 +N2N C13 C14 H9 121.178 1.50 +N2N C16 C15 C07 123.701 1.50 +N2N C16 C15 C14 116.151 1.50 +N2N C07 C15 C14 120.148 1.50 +N2N C29 C16 C15 109.337 1.50 +N2N C29 C16 N17 110.426 3.00 +N2N C29 C16 H10 108.528 1.50 +N2N C15 C16 N17 111.504 3.00 +N2N C15 C16 H10 108.559 1.50 +N2N N17 C16 H10 107.445 1.50 +N2N C16 N17 C18 122.391 1.88 +N2N C16 N17 H11 118.966 3.00 +N2N C18 N17 H11 118.643 3.00 +N2N O19 C18 N17 122.888 2.69 +N2N O19 C18 C20 121.781 1.50 +N2N N17 C18 C20 115.331 1.50 +N2N C18 C20 C21 113.495 2.86 +N2N C18 C20 H12 109.119 1.50 +N2N C18 C20 H13 109.119 1.50 +N2N C21 C20 H12 109.355 1.50 +N2N C21 C20 H13 109.355 1.50 +N2N H12 C20 H13 107.827 1.56 +N2N C02 C21 C20 113.492 1.79 +N2N C02 C21 H14 108.555 1.50 +N2N C02 C21 H15 108.555 1.50 +N2N C20 C21 H14 108.907 1.50 +N2N C20 C21 H15 108.907 1.50 +N2N H14 C21 H15 107.655 1.50 +N2N C34 C29 C30 101.371 1.50 +N2N C34 C29 C16 110.009 1.71 +N2N C34 C29 H16 108.198 1.50 +N2N C30 C29 C16 119.907 1.50 +N2N C30 C29 H16 108.191 1.50 +N2N C16 C29 H16 108.271 1.50 +N2N O31 C30 C29 103.694 1.50 +N2N O31 C30 H17 110.264 2.73 +N2N O31 C30 H18 110.264 2.73 +N2N C29 C30 H17 110.996 1.50 +N2N C29 C30 H18 110.996 1.50 +N2N H17 C30 H18 109.005 1.50 +N2N C32 O31 C30 110.351 1.50 +N2N O33 C32 O31 121.340 1.50 +N2N O33 C32 C34 129.724 1.50 +N2N O31 C32 C34 108.936 1.50 +N2N C32 C34 C06 119.831 3.00 +N2N C32 C34 C29 102.602 1.50 +N2N C32 C34 H19 107.290 3.00 +N2N C06 C34 C29 112.431 1.50 +N2N C06 C34 H19 106.442 1.83 +N2N C29 C34 H19 107.112 1.50 +N2N C05 C35 C36 120.220 1.50 +N2N C05 C35 H20 119.927 1.50 +N2N C36 C35 H20 119.852 1.50 +N2N C35 C36 O37 124.782 1.50 +N2N C35 C36 C39 120.450 1.50 +N2N O37 C36 C39 114.768 1.50 +N2N C38 O37 C36 117.201 1.50 +N2N O37 C38 H21 109.437 1.50 +N2N O37 C38 H22 109.437 1.50 +N2N O37 C38 H23 109.437 1.50 +N2N H21 C38 H22 109.501 1.55 +N2N H21 C38 H23 109.501 1.55 +N2N H22 C38 H23 109.501 1.55 +N2N C36 C39 C03 119.125 1.50 +N2N C36 C39 O40 120.438 3.00 +N2N C03 C39 O40 120.438 3.00 +N2N C39 O40 H24 110.010 3.00 +N2N C10 C02 N13 111.845 3.00 +N2N C10 C02 C21 109.948 1.50 +N2N C10 C02 H25 108.190 1.50 +N2N N13 C02 C21 111.223 3.00 +N2N N13 C02 H25 107.384 3.00 +N2N C21 C02 H25 107.855 2.00 +N2N C10 N09 H26 110.896 3.00 +N2N C10 N09 HN1 110.896 3.00 +N2N H26 N09 HN1 108.079 3.00 +N2N N09 C10 C02 111.845 3.00 +N2N N09 C10 H27 109.260 1.50 +N2N N09 C10 H28 109.260 1.50 +N2N C02 C10 H27 108.933 1.50 +N2N C02 C10 H28 108.933 1.50 +N2N H27 C10 H28 108.003 1.50 +N2N C02 N13 H29 110.021 3.00 +N2N C02 N13 HN2 110.021 3.00 +N2N H29 N13 HN2 108.140 3.00 +N2N N13 PT1 CL2 176.065 1.949 +N2N N13 PT1 CL1 92.278 3.29 +N2N N13 PT1 N09 84.955 4.933 +N2N CL2 PT1 CL1 90.493 1.845 +N2N CL2 PT1 N09 92.278 3.29 +N2N CL1 PT1 N09 176.065 1.949 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N2N sp3_sp3_90 H1 C01 O02 C03 -60.000 20.0 3 +N2N sp3_sp3_28 O10 C11 O12 C13 60.000 20.0 3 +N2N sp2_sp2_41 C09 C13 O12 C11 0.000 5.0 1 +N2N const_29 C09 C13 C14 C15 0.000 0.0 1 +N2N const_32 O12 C13 C14 H9 0.000 0.0 1 +N2N const_25 C13 C14 C15 C07 0.000 0.0 1 +N2N const_28 H9 C14 C15 C16 0.000 0.0 1 +N2N sp2_sp3_2 C07 C15 C16 N17 120.000 20.0 6 +N2N sp2_sp3_25 C18 N17 C16 C29 0.000 20.0 6 +N2N sp3_sp3_22 N17 C16 C29 C34 -60.000 10.0 3 +N2N sp2_sp2_47 C20 C18 N17 C16 180.000 5.0 2 +N2N sp2_sp2_50 O19 C18 N17 H11 180.000 5.0 2 +N2N sp2_sp3_32 O19 C18 C20 C21 120.000 20.0 6 +N2N sp3_sp3_80 C18 C20 C21 C02 180.000 10.0 3 +N2N sp2_sp2_63 C04 C03 O02 C01 180.000 5.0 2 +N2N sp3_sp3_71 C10 C02 C21 C20 180.000 10.0 3 +N2N sp3_sp3_52 C34 C29 C30 O31 180.000 10.0 3 +N2N sp3_sp3_10 C30 C29 C34 C32 -60.000 10.0 3 +N2N sp3_sp3_34 C29 C30 O31 C32 -60.000 20.0 3 +N2N sp2_sp2_43 C34 C32 O31 C30 0.000 5.0 1 +N2N sp2_sp3_11 O33 C32 C34 C06 -60.000 20.0 6 +N2N const_13 C05 C35 C36 C39 0.000 0.0 1 +N2N const_16 H20 C35 C36 O37 0.000 0.0 1 +N2N sp2_sp2_45 C35 C36 O37 C38 180.000 5.0 2 +N2N const_17 C35 C36 C39 C03 0.000 0.0 1 +N2N const_20 O37 C36 C39 O40 0.000 0.0 1 +N2N sp3_sp3_62 H21 C38 O37 C36 -60.000 20.0 3 +N2N const_sp2_sp2_1 C39 C03 C04 C05 0.000 0.0 1 +N2N const_sp2_sp2_4 O02 C03 C04 H4 0.000 0.0 1 +N2N const_57 C04 C03 C39 C36 0.000 0.0 1 +N2N const_60 O02 C03 C39 O40 0.000 0.0 1 +N2N sp2_sp2_61 C36 C39 O40 H24 180.000 5.0 2 +N2N sp3_sp3_43 N13 C02 C10 N09 180.000 10.0 3 +N2N sp3_sp3_65 C10 C02 N13 H29 180.000 10.0 3 +N2N sp3_sp3_37 C02 C10 N09 H26 180.000 10.0 3 +N2N const_sp2_sp2_5 C03 C04 C05 C35 0.000 0.0 1 +N2N const_sp2_sp2_8 H4 C04 C05 C06 0.000 0.0 1 +N2N const_sp2_sp2_9 C04 C05 C35 C36 0.000 0.0 1 +N2N const_12 C06 C05 C35 H20 0.000 0.0 1 +N2N sp2_sp3_19 C35 C05 C06 C34 150.000 20.0 6 +N2N sp3_sp3_2 C07 C06 C34 C32 180.000 10.0 3 +N2N sp2_sp3_13 C15 C07 C06 C34 0.000 20.0 6 +N2N const_21 C06 C07 C15 C16 0.000 0.0 1 +N2N const_24 C08 C07 C15 C14 0.000 0.0 1 +N2N const_51 C15 C07 C08 C09 0.000 0.0 1 +N2N const_54 C06 C07 C08 H6 0.000 0.0 1 +N2N const_37 C07 C08 C09 C13 0.000 0.0 1 +N2N const_40 H6 C08 C09 O10 0.000 0.0 1 +N2N const_33 C08 C09 C13 C14 0.000 0.0 1 +N2N const_36 O10 C09 C13 O12 0.000 0.0 1 +N2N sp2_sp2_55 C13 C09 O10 C11 0.000 5.0 1 +N2N sp3_sp3_31 O12 C11 O10 C09 -60.000 20.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +N2N chir_1 C06 C07 C05 C34 negative +N2N chir_2 C16 N17 C15 C29 negative +N2N chir_3 C29 C30 C16 C34 positive +N2N chir_4 C34 C32 C29 C06 negative +N2N chir_5 C02 N13 C10 C21 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N2N plan-1 C06 0.020 +N2N plan-1 C07 0.020 +N2N plan-1 C08 0.020 +N2N plan-1 C09 0.020 +N2N plan-1 C13 0.020 +N2N plan-1 C14 0.020 +N2N plan-1 C15 0.020 +N2N plan-1 C16 0.020 +N2N plan-1 H6 0.020 +N2N plan-1 H9 0.020 +N2N plan-1 O10 0.020 +N2N plan-1 O12 0.020 +N2N plan-2 C03 0.020 +N2N plan-2 C04 0.020 +N2N plan-2 C05 0.020 +N2N plan-2 C06 0.020 +N2N plan-2 C35 0.020 +N2N plan-2 C36 0.020 +N2N plan-2 C39 0.020 +N2N plan-2 H20 0.020 +N2N plan-2 H4 0.020 +N2N plan-2 O02 0.020 +N2N plan-2 O37 0.020 +N2N plan-2 O40 0.020 +N2N plan-3 C16 0.020 +N2N plan-3 C18 0.020 +N2N plan-3 H11 0.020 +N2N plan-3 N17 0.020 +N2N plan-4 C18 0.020 +N2N plan-4 C20 0.020 +N2N plan-4 N17 0.020 +N2N plan-4 O19 0.020 +N2N plan-5 C32 0.020 +N2N plan-5 C34 0.020 +N2N plan-5 O31 0.020 +N2N plan-5 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N2N ring-1 C09 NO +N2N ring-1 O10 NO +N2N ring-1 C11 NO +N2N ring-1 O12 NO +N2N ring-1 C13 NO +N2N ring-2 C07 YES +N2N ring-2 C08 YES +N2N ring-2 C09 YES +N2N ring-2 C13 YES +N2N ring-2 C14 YES +N2N ring-2 C15 YES +N2N ring-3 C06 NO +N2N ring-3 C07 NO +N2N ring-3 C15 NO +N2N ring-3 C16 NO +N2N ring-3 C29 NO +N2N ring-3 C34 NO +N2N ring-4 C29 NO +N2N ring-4 C30 NO +N2N ring-4 O31 NO +N2N ring-4 C32 NO +N2N ring-4 C34 NO +N2N ring-5 C03 YES +N2N ring-5 C04 YES +N2N ring-5 C05 YES +N2N ring-5 C35 YES +N2N ring-5 C36 YES +N2N ring-5 C39 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N2N acedrg 290 "dictionary generator" +N2N acedrg_database 12 "data source" +N2N rdkit 2019.09.1 "Chemoinformatics tool" +N2N servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +N2N servalcat 0.4.62 'optimization tool' diff --git a/n/N2R.cif b/n/N2R.cif new file mode 100644 index 0000000000..ae1cb9665d --- /dev/null +++ b/n/N2R.cif @@ -0,0 +1,575 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N2R N2R . NON-POLYMER 70 39 . + +data_comp_N2R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N2R PT PT PT PT 2.00 -10.914 24.046 4.471 +N2R CL1 CL1 CL CL -1 -9.369 25.704 4.868 +N2R CL2 CL2 CL CL -1 -12.512 25.636 4.014 +N2R C01 C01 C CH3 0 -3.293 19.469 2.941 +N2R C02 C02 C CH1 0 -10.169 21.267 4.684 +N2R O02 O02 O O 0 -2.403 18.912 3.912 +N2R C03 C03 C CR6 0 -2.031 19.692 4.976 +N2R C04 C04 C CR16 0 -2.798 19.892 6.121 +N2R C05 C05 C CR6 0 -2.335 20.703 7.158 +N2R C06 C06 C CH1 0 -3.137 20.972 8.445 +N2R C07 C07 C CR66 0 -3.864 19.728 8.973 +N2R C08 C08 C CR16 0 -3.056 18.686 9.483 +N2R C09 C09 C CR56 0 -3.675 17.570 9.958 +N2R N09 N09 N N32 0 -12.191 22.546 4.010 +N2R C10 C10 C CH2 0 -11.365 21.372 3.724 +N2R O10 O10 O O 0 -3.103 16.437 10.497 +N2R C11 C11 C CH2 0 -4.182 15.516 10.664 +N2R O12 O12 O O 0 -5.408 16.227 10.489 +N2R C13 C13 C CR56 0 -5.047 17.446 9.953 +N2R N13 N13 N N32 0 -9.520 22.594 4.735 +N2R C14 C14 C CR16 0 -5.858 18.431 9.474 +N2R C15 C15 C CR66 0 -5.261 19.592 8.957 +N2R C16 C16 C CH1 0 -6.214 20.672 8.448 +N2R N17 N17 N NH1 0 -7.287 20.165 7.582 +N2R C18 C18 C C 0 -8.611 20.409 7.753 +N2R O19 O19 O O 0 -9.060 21.094 8.674 +N2R C20 C20 C CH2 0 -9.553 19.753 6.750 +N2R C21 C21 C CH2 0 -10.574 20.702 6.075 +N2R C29 C29 C CH1 0 -5.452 21.763 7.668 +N2R C30 C30 C CH2 0 -6.080 23.138 7.458 +N2R O31 O31 O O 0 -4.930 24.000 7.187 +N2R C32 C32 C CR5 0 -3.795 23.451 7.693 +N2R O33 O33 O O 0 -2.737 24.013 7.596 +N2R C34 C34 C CH1 0 -4.140 22.135 8.357 +N2R C35 C35 C CR16 0 -1.071 21.281 7.037 +N2R C36 C36 C CR6 0 -0.301 21.081 5.894 +N2R O37 O37 O O 0 0.947 21.610 5.690 +N2R C38 C38 C CH3 0 1.046 22.982 5.299 +N2R C39 C39 C CR6 0 -0.768 20.269 4.862 +N2R O40 O40 O OH1 0 -0.045 20.035 3.725 +N2R H1 H1 H H 0 -4.127 19.718 3.372 +N2R H2 H2 H H 0 -3.470 18.810 2.250 +N2R H3 H3 H H 0 -2.886 20.255 2.543 +N2R H4 H4 H H 0 -9.510 20.659 4.273 +N2R H5 H5 H H 0 -3.646 19.494 6.182 +N2R H6 H6 H H 0 -2.474 21.224 9.148 +N2R H7 H7 H H 0 -2.102 18.763 9.489 +N2R H29 H29 H H 0 -12.704 22.743 3.321 +N2R HN1 HN1 H H 0 -12.726 22.403 4.697 +N2R H9 H9 H H 0 -11.909 20.570 3.784 +N2R H10 H10 H H 0 -11.030 21.435 2.816 +N2R H11 H11 H H 0 -4.114 14.797 10.002 +N2R H8 H8 H H 0 -4.149 15.121 11.560 +N2R H12 H12 H H 0 -9.029 22.707 5.466 +N2R HN2 HN2 H H 0 -8.962 22.670 4.049 +N2R H13 H13 H H 0 -6.795 18.329 9.478 +N2R H14 H14 H H 0 -6.634 21.095 9.234 +N2R H15 H15 H H 0 -7.017 19.658 6.914 +N2R H16 H16 H H 0 -9.023 19.303 6.057 +N2R H17 H17 H H 0 -10.052 19.051 7.220 +N2R H18 H18 H H 0 -11.425 20.218 5.991 +N2R H19 H19 H H 0 -10.736 21.463 6.673 +N2R H20 H20 H H 0 -5.236 21.397 6.768 +N2R H21 H21 H H 0 -6.697 23.132 6.687 +N2R H22 H22 H H 0 -6.569 23.440 8.261 +N2R H23 H23 H H 0 -4.352 22.373 9.303 +N2R H24 H24 H H 0 -0.742 21.829 7.725 +N2R H25 H25 H H 0 0.596 23.109 4.448 +N2R H26 H26 H H 0 1.981 23.227 5.209 +N2R H27 H27 H H 0 0.628 23.542 5.973 +N2R H28 H28 H H 0 0.730 20.402 3.738 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N2R CL1 Cl +N2R CL2 Cl +N2R C01 C(OC[6a])(H)3 +N2R C02 C(CCHH)(CHHN)(NHH)(H) +N2R O02 O(C[6a]C[6a]2)(CH3) +N2R C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2R C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2R C05 C[6a](C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,2|O<2>,4|C<3>} +N2R C06 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>} +N2R C07 C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>} +N2R C08 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>} +N2R C09 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2R N09 N(CCHH)(H)2 +N2R C10 C(CCHN)(NHH)(H)2 +N2R O10 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2R C11 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +N2R O12 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2R C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2R N13 N(CCCH)(H)2 +N2R C14 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>} +N2R C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)(C[6]C[5,6]HN){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +N2R C16 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +N2R N17 N(C[6]C[6,6a]C[5,6]H)(CCO)(H) +N2R C18 C(NC[6]H)(CCHH)(O) +N2R O19 O(CCN) +N2R C20 C(CCHH)(CNO)(H)2 +N2R C21 C(CCHH)(CCHN)(H)2 +N2R C29 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HN)(C[5]O[5]HH)(H){1|H<1>,1|O<1>,3|C<3>} +N2R C30 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N2R O31 O[5](C[5]C[5,6]HH)(C[5]C[5,6]O){2|C<4>,2|H<1>} +N2R C32 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>} +N2R O33 O(C[5]C[5,6]O[5]) +N2R C34 C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)(H){1|N<3>,3|H<1>,4|C<3>} +N2R C35 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2R C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2R O37 O(C[6a]C[6a]2)(CH3) +N2R C38 C(OC[6a])(H)3 +N2R C39 C[6a](C[6a]C[6a]O)2(OH){1|C<3>,2|H<1>} +N2R O40 O(C[6a]C[6a]2)(H) +N2R H1 H(CHHO) +N2R H2 H(CHHO) +N2R H3 H(CHHO) +N2R H4 H(CCCN) +N2R H5 H(C[6a]C[6a]2) +N2R H6 H(C[6]C[6,6a]C[5,6]C[6a]) +N2R H7 H(C[6a]C[5,6a]C[6,6a]) +N2R H29 H(NCH) +N2R HN1 H(NCH) +N2R H9 H(CCHN) +N2R H10 H(CCHN) +N2R H11 H(C[5]O[5]2H) +N2R H8 H(C[5]O[5]2H) +N2R H12 H(NCH) +N2R HN2 H(NCH) +N2R H13 H(C[6a]C[5,6a]C[6,6a]) +N2R H14 H(C[6]C[6,6a]C[5,6]N) +N2R H15 H(NC[6]C) +N2R H16 H(CCCH) +N2R H17 H(CCCH) +N2R H18 H(CCCH) +N2R H19 H(CCCH) +N2R H20 H(C[5,6]C[5,6]C[5]C[6]) +N2R H21 H(C[5]C[5,6]O[5]H) +N2R H22 H(C[5]C[5,6]O[5]H) +N2R H23 H(C[5,6]C[5,6]C[5]C[6]) +N2R H24 H(C[6a]C[6a]2) +N2R H25 H(CHHO) +N2R H26 H(CHHO) +N2R H27 H(CHHO) +N2R H28 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N2R CL1 PT SING n 2.3 0.01 2.3 0.01 +N2R N13 PT SING n 2.02 0.03 2.02 0.03 +N2R PT CL2 SING n 2.3 0.01 2.3 0.01 +N2R PT N09 SING n 2.02 0.03 2.02 0.03 +N2R C02 N13 SINGLE n 1.473 0.0145 1.473 0.0145 +N2R C02 C10 SINGLE n 1.527 0.0145 1.527 0.0145 +N2R C02 C21 SINGLE n 1.519 0.0184 1.519 0.0184 +N2R C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +N2R O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 +N2R C20 C21 SINGLE n 1.524 0.0191 1.524 0.0191 +N2R C18 C20 SINGLE n 1.513 0.0130 1.513 0.0130 +N2R C39 O40 SINGLE n 1.365 0.0101 1.365 0.0101 +N2R N09 C10 SINGLE n 1.461 0.0200 1.461 0.0200 +N2R C03 C39 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2R C03 C04 SINGLE y 1.391 0.0100 1.391 0.0100 +N2R C30 O31 SINGLE n 1.463 0.0100 1.463 0.0100 +N2R C29 C30 SINGLE n 1.523 0.0100 1.523 0.0100 +N2R C36 C39 SINGLE y 1.392 0.0100 1.392 0.0100 +N2R N17 C18 SINGLE n 1.340 0.0125 1.340 0.0125 +N2R C18 O19 DOUBLE n 1.227 0.0138 1.227 0.0138 +N2R O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 +N2R C16 N17 SINGLE n 1.455 0.0129 1.455 0.0129 +N2R C04 C05 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2R C16 C29 SINGLE n 1.532 0.0115 1.532 0.0115 +N2R C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +N2R O37 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +N2R C36 O37 SINGLE n 1.368 0.0100 1.368 0.0100 +N2R C35 C36 DOUBLE y 1.391 0.0100 1.391 0.0100 +N2R C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 +N2R C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +N2R C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +N2R C05 C35 SINGLE y 1.392 0.0100 1.392 0.0100 +N2R C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +N2R C06 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +N2R C14 C15 DOUBLE y 1.398 0.0130 1.398 0.0130 +N2R C07 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +N2R C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +N2R C13 C14 SINGLE y 1.363 0.0100 1.363 0.0100 +N2R C07 C08 DOUBLE y 1.412 0.0100 1.412 0.0100 +N2R O12 C13 SINGLE n 1.379 0.0100 1.379 0.0100 +N2R C09 C13 DOUBLE y 1.380 0.0100 1.380 0.0100 +N2R C08 C09 SINGLE y 1.363 0.0100 1.363 0.0100 +N2R C11 O12 SINGLE n 1.428 0.0111 1.428 0.0111 +N2R C09 O10 SINGLE n 1.379 0.0100 1.379 0.0100 +N2R O10 C11 SINGLE n 1.428 0.0111 1.428 0.0111 +N2R C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C02 H4 SINGLE n 1.092 0.0100 0.986 0.0200 +N2R C04 H5 SINGLE n 1.085 0.0150 0.939 0.0200 +N2R C06 H6 SINGLE n 1.092 0.0100 0.998 0.0100 +N2R C08 H7 SINGLE n 1.085 0.0150 0.957 0.0200 +N2R N09 H29 SINGLE n 1.018 0.0520 0.881 0.0200 +N2R N09 HN1 SINGLE n 1.018 0.0520 0.881 0.0200 +N2R C10 H9 SINGLE n 1.092 0.0100 0.970 0.0100 +N2R C10 H10 SINGLE n 1.092 0.0100 0.970 0.0100 +N2R C11 H11 SINGLE n 1.092 0.0100 0.980 0.0160 +N2R C11 H8 SINGLE n 1.092 0.0100 0.980 0.0160 +N2R N13 H12 SINGLE n 1.018 0.0520 0.886 0.0200 +N2R N13 HN2 SINGLE n 1.018 0.0520 0.886 0.0200 +N2R C14 H13 SINGLE n 1.085 0.0150 0.943 0.0100 +N2R C16 H14 SINGLE n 1.092 0.0100 0.987 0.0153 +N2R N17 H15 SINGLE n 1.013 0.0120 0.876 0.0200 +N2R C20 H16 SINGLE n 1.092 0.0100 0.981 0.0172 +N2R C20 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +N2R C21 H18 SINGLE n 1.092 0.0100 0.982 0.0192 +N2R C21 H19 SINGLE n 1.092 0.0100 0.982 0.0192 +N2R C29 H20 SINGLE n 1.092 0.0100 0.996 0.0100 +N2R C30 H21 SINGLE n 1.092 0.0100 0.987 0.0100 +N2R C30 H22 SINGLE n 1.092 0.0100 0.987 0.0100 +N2R C34 H23 SINGLE n 1.092 0.0100 0.997 0.0100 +N2R C35 H24 SINGLE n 1.085 0.0150 0.939 0.0200 +N2R C38 H25 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C38 H26 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R C38 H27 SINGLE n 1.092 0.0100 0.971 0.0159 +N2R O40 H28 SINGLE n 0.966 0.0059 0.858 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N2R PT N13 C02 109.47 5.0 +N2R PT N13 H12 109.47 5.0 +N2R PT N13 HN2 109.47 5.0 +N2R PT N09 C10 109.47 5.0 +N2R PT N09 H29 109.47 5.0 +N2R PT N09 HN1 109.47 5.0 +N2R O02 C01 H1 109.437 1.50 +N2R O02 C01 H2 109.437 1.50 +N2R O02 C01 H3 109.437 1.50 +N2R H1 C01 H2 109.501 1.55 +N2R H1 C01 H3 109.501 1.55 +N2R H2 C01 H3 109.501 1.55 +N2R N13 C02 C10 111.845 3.00 +N2R N13 C02 C21 111.223 3.00 +N2R N13 C02 H4 107.384 3.00 +N2R C10 C02 C21 109.948 1.50 +N2R C10 C02 H4 108.190 1.50 +N2R C21 C02 H4 107.855 2.00 +N2R C01 O02 C03 117.201 1.50 +N2R O02 C03 C39 114.768 1.50 +N2R O02 C03 C04 124.782 1.50 +N2R C39 C03 C04 120.450 1.50 +N2R C03 C04 C05 120.220 1.50 +N2R C03 C04 H5 119.852 1.50 +N2R C05 C04 H5 119.927 1.50 +N2R C04 C05 C35 119.535 1.50 +N2R C04 C05 C06 120.233 3.00 +N2R C35 C05 C06 120.233 3.00 +N2R C05 C06 C34 114.239 1.50 +N2R C05 C06 C07 112.043 1.57 +N2R C05 C06 H6 107.311 1.50 +N2R C34 C06 C07 108.140 1.62 +N2R C34 C06 H6 107.968 1.50 +N2R C07 C06 H6 107.448 1.50 +N2R C15 C07 C06 122.843 1.50 +N2R C15 C07 C08 120.123 1.50 +N2R C06 C07 C08 117.034 1.50 +N2R C07 C08 C09 117.954 1.50 +N2R C07 C08 H7 120.873 1.50 +N2R C09 C08 H7 121.173 1.50 +N2R C13 C09 C08 121.936 1.50 +N2R C13 C09 O10 109.803 1.50 +N2R C08 C09 O10 128.261 1.50 +N2R C10 N09 H29 110.896 3.00 +N2R C10 N09 HN1 110.896 3.00 +N2R H29 N09 HN1 108.079 3.00 +N2R C02 C10 N09 111.845 3.00 +N2R C02 C10 H9 108.933 1.50 +N2R C02 C10 H10 108.933 1.50 +N2R N09 C10 H9 109.260 1.50 +N2R N09 C10 H10 109.260 1.50 +N2R H9 C10 H10 108.003 1.50 +N2R C09 O10 C11 105.170 1.50 +N2R O12 C11 O10 108.132 1.50 +N2R O12 C11 H11 109.979 1.50 +N2R O12 C11 H8 109.979 1.50 +N2R O10 C11 H11 109.979 1.50 +N2R O10 C11 H8 109.979 1.50 +N2R H11 C11 H8 108.711 3.00 +N2R C13 O12 C11 105.170 1.50 +N2R C14 C13 O12 128.261 1.50 +N2R C14 C13 C09 121.936 1.50 +N2R O12 C13 C09 109.803 1.50 +N2R C02 N13 H12 110.021 3.00 +N2R C02 N13 HN2 110.021 3.00 +N2R H12 N13 HN2 108.140 3.00 +N2R C15 C14 C13 117.902 1.50 +N2R C15 C14 H13 120.921 1.50 +N2R C13 C14 H13 121.178 1.50 +N2R C16 C15 C14 116.151 1.50 +N2R C16 C15 C07 123.701 1.50 +N2R C14 C15 C07 120.148 1.50 +N2R N17 C16 C29 110.426 3.00 +N2R N17 C16 C15 111.504 3.00 +N2R N17 C16 H14 107.445 1.50 +N2R C29 C16 C15 109.337 1.50 +N2R C29 C16 H14 108.528 1.50 +N2R C15 C16 H14 108.559 1.50 +N2R C18 N17 C16 122.391 1.88 +N2R C18 N17 H15 118.643 3.00 +N2R C16 N17 H15 118.966 3.00 +N2R C20 C18 N17 115.331 1.50 +N2R C20 C18 O19 121.781 1.50 +N2R N17 C18 O19 122.888 2.69 +N2R C21 C20 C18 113.495 2.86 +N2R C21 C20 H16 109.355 1.50 +N2R C21 C20 H17 109.355 1.50 +N2R C18 C20 H16 109.119 1.50 +N2R C18 C20 H17 109.119 1.50 +N2R H16 C20 H17 107.827 1.56 +N2R C02 C21 C20 113.492 1.79 +N2R C02 C21 H18 108.555 1.50 +N2R C02 C21 H19 108.555 1.50 +N2R C20 C21 H18 108.907 1.50 +N2R C20 C21 H19 108.907 1.50 +N2R H18 C21 H19 107.655 1.50 +N2R C30 C29 C16 119.907 1.50 +N2R C30 C29 C34 101.371 1.50 +N2R C30 C29 H20 108.191 1.50 +N2R C16 C29 C34 110.009 1.71 +N2R C16 C29 H20 108.271 1.50 +N2R C34 C29 H20 108.198 1.50 +N2R O31 C30 C29 103.694 1.50 +N2R O31 C30 H21 110.264 2.73 +N2R O31 C30 H22 110.264 2.73 +N2R C29 C30 H21 110.996 1.50 +N2R C29 C30 H22 110.996 1.50 +N2R H21 C30 H22 109.005 1.50 +N2R C30 O31 C32 110.351 1.50 +N2R O31 C32 O33 121.340 1.50 +N2R O31 C32 C34 108.936 1.50 +N2R O33 C32 C34 129.724 1.50 +N2R C29 C34 C32 102.602 1.50 +N2R C29 C34 C06 112.431 1.50 +N2R C29 C34 H23 107.112 1.50 +N2R C32 C34 C06 119.831 3.00 +N2R C32 C34 H23 107.290 3.00 +N2R C06 C34 H23 106.442 1.83 +N2R C36 C35 C05 120.220 1.50 +N2R C36 C35 H24 119.852 1.50 +N2R C05 C35 H24 119.927 1.50 +N2R C39 C36 O37 114.768 1.50 +N2R C39 C36 C35 120.450 1.50 +N2R O37 C36 C35 124.782 1.50 +N2R C38 O37 C36 117.201 1.50 +N2R O37 C38 H25 109.437 1.50 +N2R O37 C38 H26 109.437 1.50 +N2R O37 C38 H27 109.437 1.50 +N2R H25 C38 H26 109.501 1.55 +N2R H25 C38 H27 109.501 1.55 +N2R H26 C38 H27 109.501 1.55 +N2R O40 C39 C03 120.438 3.00 +N2R O40 C39 C36 120.438 3.00 +N2R C03 C39 C36 119.125 1.50 +N2R C39 O40 H28 110.010 3.00 +N2R N13 PT CL2 176.065 1.949 +N2R N13 PT CL1 92.278 3.29 +N2R N13 PT N09 84.955 4.933 +N2R CL2 PT CL1 90.493 1.845 +N2R CL2 PT N09 92.278 3.29 +N2R CL1 PT N09 176.065 1.949 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N2R const_37 C07 C08 C09 C13 0.000 0.0 1 +N2R const_40 H7 C08 C09 O10 0.000 0.0 1 +N2R sp2_sp2_63 C13 C09 O10 C11 0.000 5.0 1 +N2R const_33 C08 C09 C13 C14 0.000 0.0 1 +N2R const_36 O10 C09 C13 O12 0.000 0.0 1 +N2R sp3_sp3_83 C02 C10 N09 H29 180.000 10.0 3 +N2R sp3_sp3_31 O12 C11 O10 C09 -60.000 20.0 3 +N2R sp3_sp3_28 O10 C11 O12 C13 60.000 20.0 3 +N2R sp2_sp2_41 C09 C13 O12 C11 0.000 5.0 1 +N2R const_29 C09 C13 C14 C15 0.000 0.0 1 +N2R const_32 O12 C13 C14 H13 0.000 0.0 1 +N2R const_25 C13 C14 C15 C07 0.000 0.0 1 +N2R const_28 H13 C14 C15 C16 0.000 0.0 1 +N2R sp2_sp3_5 C14 C15 C16 N17 -60.000 20.0 6 +N2R sp2_sp3_19 C18 N17 C16 C29 0.000 20.0 6 +N2R sp3_sp3_23 N17 C16 C29 C30 60.000 10.0 3 +N2R sp2_sp2_53 C20 C18 N17 C16 180.000 5.0 2 +N2R sp2_sp2_56 O19 C18 N17 H15 180.000 5.0 2 +N2R sp2_sp3_14 N17 C18 C20 C21 120.000 20.0 6 +N2R sp3_sp3_74 C18 C20 C21 C02 180.000 10.0 3 +N2R sp3_sp3_37 C16 C29 C30 O31 -60.000 10.0 3 +N2R sp3_sp3_10 C30 C29 C34 C32 -60.000 10.0 3 +N2R sp3_sp3_43 C29 C30 O31 C32 -60.000 20.0 3 +N2R sp2_sp2_43 C34 C32 O31 C30 0.000 5.0 1 +N2R sp3_sp3_71 H1 C01 O02 C03 -60.000 20.0 3 +N2R sp2_sp3_10 O33 C32 C34 C29 180.000 20.0 6 +N2R const_sp2_sp2_9 C05 C35 C36 C39 0.000 0.0 1 +N2R const_12 H24 C35 C36 O37 0.000 0.0 1 +N2R sp2_sp2_57 C39 C36 O37 C38 180.000 5.0 2 +N2R const_sp2_sp2_5 C35 C36 C39 C03 0.000 0.0 1 +N2R const_sp2_sp2_8 O37 C36 C39 O40 0.000 0.0 1 +N2R sp3_sp3_90 H25 C38 O37 C36 -60.000 20.0 3 +N2R sp2_sp2_47 C03 C39 O40 H28 180.000 5.0 2 +N2R sp3_sp3_52 N13 C02 C10 N09 180.000 10.0 3 +N2R sp3_sp3_46 C10 C02 N13 H12 180.000 10.0 3 +N2R sp3_sp3_61 N13 C02 C21 C20 180.000 10.0 3 +N2R sp2_sp2_45 C39 C03 O02 C01 180.000 5.0 2 +N2R const_sp2_sp2_1 C04 C03 C39 C36 0.000 0.0 1 +N2R const_sp2_sp2_4 O02 C03 C39 O40 0.000 0.0 1 +N2R const_49 C39 C03 C04 C05 0.000 0.0 1 +N2R const_52 O02 C03 C04 H5 0.000 0.0 1 +N2R const_17 C03 C04 C05 C35 0.000 0.0 1 +N2R const_20 H5 C04 C05 C06 0.000 0.0 1 +N2R const_13 C04 C05 C35 C36 0.000 0.0 1 +N2R const_16 C06 C05 C35 H24 0.000 0.0 1 +N2R sp2_sp3_25 C04 C05 C06 C34 150.000 20.0 6 +N2R sp3_sp3_4 C05 C06 C34 C29 -60.000 10.0 3 +N2R sp2_sp3_32 C15 C07 C06 C05 120.000 20.0 6 +N2R const_59 C15 C07 C08 C09 0.000 0.0 1 +N2R const_62 C06 C07 C08 H7 0.000 0.0 1 +N2R const_21 C06 C07 C15 C16 0.000 0.0 1 +N2R const_24 C08 C07 C15 C14 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +N2R chir_1 C02 N13 C10 C21 positive +N2R chir_2 C06 C07 C05 C34 negative +N2R chir_3 C16 N17 C15 C29 negative +N2R chir_4 C29 C30 C16 C34 positive +N2R chir_5 C34 C32 C29 C06 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N2R plan-1 C06 0.020 +N2R plan-1 C07 0.020 +N2R plan-1 C08 0.020 +N2R plan-1 C09 0.020 +N2R plan-1 C13 0.020 +N2R plan-1 C14 0.020 +N2R plan-1 C15 0.020 +N2R plan-1 C16 0.020 +N2R plan-1 H13 0.020 +N2R plan-1 H7 0.020 +N2R plan-1 O10 0.020 +N2R plan-1 O12 0.020 +N2R plan-2 C03 0.020 +N2R plan-2 C04 0.020 +N2R plan-2 C05 0.020 +N2R plan-2 C06 0.020 +N2R plan-2 C35 0.020 +N2R plan-2 C36 0.020 +N2R plan-2 C39 0.020 +N2R plan-2 H24 0.020 +N2R plan-2 H5 0.020 +N2R plan-2 O02 0.020 +N2R plan-2 O37 0.020 +N2R plan-2 O40 0.020 +N2R plan-3 C16 0.020 +N2R plan-3 C18 0.020 +N2R plan-3 H15 0.020 +N2R plan-3 N17 0.020 +N2R plan-4 C18 0.020 +N2R plan-4 C20 0.020 +N2R plan-4 N17 0.020 +N2R plan-4 O19 0.020 +N2R plan-5 C32 0.020 +N2R plan-5 C34 0.020 +N2R plan-5 O31 0.020 +N2R plan-5 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N2R ring-1 C07 YES +N2R ring-1 C08 YES +N2R ring-1 C09 YES +N2R ring-1 C13 YES +N2R ring-1 C14 YES +N2R ring-1 C15 YES +N2R ring-2 C09 NO +N2R ring-2 O10 NO +N2R ring-2 C11 NO +N2R ring-2 O12 NO +N2R ring-2 C13 NO +N2R ring-3 C06 NO +N2R ring-3 C07 NO +N2R ring-3 C15 NO +N2R ring-3 C16 NO +N2R ring-3 C29 NO +N2R ring-3 C34 NO +N2R ring-4 C29 NO +N2R ring-4 C30 NO +N2R ring-4 O31 NO +N2R ring-4 C32 NO +N2R ring-4 C34 NO +N2R ring-5 C03 YES +N2R ring-5 C04 YES +N2R ring-5 C05 YES +N2R ring-5 C35 YES +N2R ring-5 C36 YES +N2R ring-5 C39 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N2R acedrg 290 "dictionary generator" +N2R acedrg_database 12 "data source" +N2R rdkit 2019.09.1 "Chemoinformatics tool" +N2R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +N2R servalcat 0.4.62 'optimization tool' diff --git a/n/N2S.cif b/n/N2S.cif new file mode 100644 index 0000000000..38e58bb545 --- /dev/null +++ b/n/N2S.cif @@ -0,0 +1,569 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N2S N2S . NON-POLYMER 69 38 . + +data_comp_N2S + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N2S PT PT PT PT 1.00 34.681 111.487 37.633 +N2S CL CL CL CL -1 36.929 112.263 37.730 +N2S C01 C01 C CH3 0 21.543 108.319 34.275 +N2S O02 O02 O O 0 21.843 106.927 34.401 +N2S C03 C03 C CR6 0 22.643 106.524 35.439 +N2S C04 C04 C CR16 0 24.030 106.636 35.463 +N2S C05 C05 C CR6 0 24.764 106.194 36.563 +N2S C06 C06 C CH1 0 26.299 106.357 36.522 +N2S C07 C07 C CR66 0 27.064 105.024 36.423 +N2S C08 C08 C CR16 0 26.431 103.886 35.862 +N2S C09 C09 C CR56 0 27.151 102.733 35.766 +N2S O10 O10 O O 0 26.741 101.506 35.289 +N2S C11 C11 C CH2 0 27.815 100.611 35.583 +N2S O12 O12 O O 0 28.956 101.390 35.945 +N2S C13 C13 C CR56 0 28.471 102.663 36.157 +N2S C14 C14 C CR16 0 29.125 103.744 36.666 +N2S C15 C15 C CR66 0 28.413 104.945 36.779 +N2S C16 C16 C CH1 0 29.148 106.141 37.356 +N2S N17 N17 N NH1 0 29.723 106.958 36.277 +N2S C18 C18 C C 0 31.046 107.102 36.019 +N2S O19 O19 O O 0 31.939 106.490 36.605 +N2S C20 C20 C CH2 0 31.399 108.116 34.944 +N2S C21 C21 C CH2 0 31.505 109.555 35.483 +N2S C22 C22 C CH1 0 32.874 109.939 36.101 +N2S C23 C23 C CH2 0 33.780 110.658 35.090 +N2S N24 N24 N N32 0 35.097 110.952 35.660 +N2S N28 N28 N N32 0 32.754 110.743 37.336 +N2S C29 C29 C CH1 0 28.180 106.878 38.304 +N2S C30 C30 C CH2 0 28.614 108.202 38.929 +N2S O31 O31 O O 0 28.136 109.199 37.974 +N2S C32 C32 C CR5 0 27.035 108.736 37.331 +N2S O33 O33 O O 0 26.368 109.465 36.645 +N2S C34 C34 C CH1 0 26.847 107.266 37.651 +N2S C35 C35 C CR16 0 24.078 105.614 37.633 +N2S C36 C36 C CR6 0 22.691 105.484 37.603 +N2S O37 O37 O O 0 21.933 104.943 38.610 +N2S C38 C38 C CH3 0 21.894 103.520 38.742 +N2S C39 C39 C CR6 0 21.962 105.944 36.507 +N2S O40 O40 O OH1 0 20.600 105.847 36.431 +N2S H1 H1 H H 0 21.076 108.623 35.071 +N2S H2 H2 H H 0 20.980 108.459 33.496 +N2S H3 H3 H H 0 22.368 108.820 34.173 +N2S H4 H4 H H 0 24.471 107.030 34.733 +N2S H26 H26 H H 0 26.505 106.834 35.670 +N2S H5 H5 H H 0 25.517 103.909 35.590 +N2S H6 H6 H H 0 28.019 100.064 34.796 +N2S H7 H7 H H 0 27.565 100.019 36.322 +N2S H8 H8 H H 0 30.028 103.686 36.931 +N2S H27 H27 H H 0 29.898 105.810 37.907 +N2S H9 H9 H H 0 29.151 107.392 35.769 +N2S H10 H10 H H 0 30.716 108.088 34.240 +N2S H11 H11 H H 0 32.252 107.857 34.532 +N2S H12 H12 H H 0 30.814 109.680 36.170 +N2S H13 H13 H H 0 31.298 110.178 34.751 +N2S H14 H14 H H 0 33.332 109.110 36.381 +N2S H15 H15 H H 0 33.358 111.488 34.816 +N2S H16 H16 H H 0 33.890 110.101 34.303 +N2S H29 H29 H H 0 35.615 110.238 35.674 +N2S HN1 HN1 H H 0 35.508 111.597 35.222 +N2S H28 H28 H H 0 32.207 111.437 37.241 +N2S HN2 HN2 H H 0 32.482 110.246 38.018 +N2S H17 H17 H H 0 27.971 106.255 39.052 +N2S H19 H19 H H 0 29.595 108.253 39.024 +N2S H20 H20 H H 0 28.197 108.334 39.815 +N2S H18 H18 H H 0 26.165 107.259 38.378 +N2S H21 H21 H H 0 24.555 105.305 38.379 +N2S H22 H22 H H 0 21.535 103.130 37.928 +N2S H23 H23 H H 0 21.327 103.281 39.493 +N2S H24 H24 H H 0 22.793 103.185 38.894 +N2S H25 H25 H H 0 20.249 105.500 37.132 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N2S CL Cl +N2S C01 C(OC[6a])(H)3 +N2S O02 O(C[6a]C[6a]2)(CH3) +N2S C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2S C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2S C05 C[6a](C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,2|O<2>,4|C<3>} +N2S C06 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>} +N2S C07 C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>} +N2S C08 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>} +N2S C09 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2S O10 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2S C11 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +N2S O12 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2S C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2S C14 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>} +N2S C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)(C[6]C[5,6]HN){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +N2S C16 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +N2S N17 N(C[6]C[6,6a]C[5,6]H)(CCO)(H) +N2S C18 C(NC[6]H)(CCHH)(O) +N2S O19 O(CCN) +N2S C20 C(CCHH)(CNO)(H)2 +N2S C21 C(CCHH)(CCHN)(H)2 +N2S C22 C(CCHH)(CHHN)(NHH)(H) +N2S C23 C(CCHN)(NHH)(H)2 +N2S N24 N(CCHH)(H)2 +N2S N28 N(CCCH)(H)2 +N2S C29 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HN)(C[5]O[5]HH)(H){1|H<1>,1|O<1>,3|C<3>} +N2S C30 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N2S O31 O[5](C[5]C[5,6]HH)(C[5]C[5,6]O){2|C<4>,2|H<1>} +N2S C32 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>} +N2S O33 O(C[5]C[5,6]O[5]) +N2S C34 C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)(H){1|N<3>,3|H<1>,4|C<3>} +N2S C35 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2S C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2S O37 O(C[6a]C[6a]2)(CH3) +N2S C38 C(OC[6a])(H)3 +N2S C39 C[6a](C[6a]C[6a]O)2(OH){1|C<3>,2|H<1>} +N2S O40 O(C[6a]C[6a]2)(H) +N2S H1 H(CHHO) +N2S H2 H(CHHO) +N2S H3 H(CHHO) +N2S H4 H(C[6a]C[6a]2) +N2S H26 H(C[6]C[6,6a]C[5,6]C[6a]) +N2S H5 H(C[6a]C[5,6a]C[6,6a]) +N2S H6 H(C[5]O[5]2H) +N2S H7 H(C[5]O[5]2H) +N2S H8 H(C[6a]C[5,6a]C[6,6a]) +N2S H27 H(C[6]C[6,6a]C[5,6]N) +N2S H9 H(NC[6]C) +N2S H10 H(CCCH) +N2S H11 H(CCCH) +N2S H12 H(CCCH) +N2S H13 H(CCCH) +N2S H14 H(CCCN) +N2S H15 H(CCHN) +N2S H16 H(CCHN) +N2S H29 H(NCH) +N2S HN1 H(NCH) +N2S H28 H(NCH) +N2S HN2 H(NCH) +N2S H17 H(C[5,6]C[5,6]C[5]C[6]) +N2S H19 H(C[5]C[5,6]O[5]H) +N2S H20 H(C[5]C[5,6]O[5]H) +N2S H18 H(C[5,6]C[5,6]C[5]C[6]) +N2S H21 H(C[6a]C[6a]2) +N2S H22 H(CHHO) +N2S H23 H(CHHO) +N2S H24 H(CHHO) +N2S H25 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N2S CL PT SING n 2.38 0.03 2.38 0.03 +N2S PT N24 SING n 2.09 0.03 2.09 0.03 +N2S PT N28 SING n 2.09 0.03 2.09 0.03 +N2S C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +N2S O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 +N2S C03 C04 DOUBLE y 1.391 0.0100 1.391 0.0100 +N2S C03 C39 SINGLE y 1.392 0.0100 1.392 0.0100 +N2S C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 +N2S C05 C35 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2S C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +N2S C06 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +N2S C07 C08 DOUBLE y 1.412 0.0100 1.412 0.0100 +N2S C07 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +N2S C08 C09 SINGLE y 1.363 0.0100 1.363 0.0100 +N2S C09 O10 SINGLE n 1.379 0.0100 1.379 0.0100 +N2S C09 C13 DOUBLE y 1.380 0.0100 1.380 0.0100 +N2S O10 C11 SINGLE n 1.428 0.0111 1.428 0.0111 +N2S C11 O12 SINGLE n 1.428 0.0111 1.428 0.0111 +N2S O12 C13 SINGLE n 1.379 0.0100 1.379 0.0100 +N2S C13 C14 SINGLE y 1.363 0.0100 1.363 0.0100 +N2S C14 C15 DOUBLE y 1.398 0.0130 1.398 0.0130 +N2S C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +N2S C16 N17 SINGLE n 1.455 0.0129 1.455 0.0129 +N2S C16 C29 SINGLE n 1.532 0.0115 1.532 0.0115 +N2S N17 C18 SINGLE n 1.340 0.0125 1.340 0.0125 +N2S C18 O19 DOUBLE n 1.227 0.0138 1.227 0.0138 +N2S C18 C20 SINGLE n 1.513 0.0130 1.513 0.0130 +N2S C20 C21 SINGLE n 1.524 0.0191 1.524 0.0191 +N2S C21 C22 SINGLE n 1.519 0.0184 1.519 0.0184 +N2S C22 C23 SINGLE n 1.527 0.0145 1.527 0.0145 +N2S C22 N28 SINGLE n 1.473 0.0145 1.473 0.0145 +N2S C23 N24 SINGLE n 1.461 0.0200 1.461 0.0200 +N2S C29 C30 SINGLE n 1.523 0.0100 1.523 0.0100 +N2S C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +N2S C30 O31 SINGLE n 1.463 0.0100 1.463 0.0100 +N2S O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 +N2S C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 +N2S C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +N2S C35 C36 SINGLE y 1.391 0.0100 1.391 0.0100 +N2S C36 O37 SINGLE n 1.368 0.0100 1.368 0.0100 +N2S C36 C39 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2S O37 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +N2S C39 O40 SINGLE n 1.365 0.0101 1.365 0.0101 +N2S C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +N2S C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C04 H4 SINGLE n 1.085 0.0150 0.939 0.0200 +N2S C06 H26 SINGLE n 1.092 0.0100 0.998 0.0100 +N2S C08 H5 SINGLE n 1.085 0.0150 0.957 0.0200 +N2S C11 H6 SINGLE n 1.092 0.0100 0.980 0.0160 +N2S C11 H7 SINGLE n 1.092 0.0100 0.980 0.0160 +N2S C14 H8 SINGLE n 1.085 0.0150 0.943 0.0100 +N2S C16 H27 SINGLE n 1.092 0.0100 0.987 0.0153 +N2S N17 H9 SINGLE n 1.013 0.0120 0.876 0.0200 +N2S C20 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +N2S C20 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +N2S C21 H12 SINGLE n 1.092 0.0100 0.982 0.0192 +N2S C21 H13 SINGLE n 1.092 0.0100 0.982 0.0192 +N2S C22 H14 SINGLE n 1.092 0.0100 0.986 0.0200 +N2S C23 H15 SINGLE n 1.092 0.0100 0.970 0.0100 +N2S C23 H16 SINGLE n 1.092 0.0100 0.970 0.0100 +N2S N24 H29 SINGLE n 1.018 0.0520 0.881 0.0200 +N2S N24 HN1 SINGLE n 1.018 0.0520 0.881 0.0200 +N2S N28 H28 SINGLE n 1.018 0.0520 0.886 0.0200 +N2S N28 HN2 SINGLE n 1.018 0.0520 0.886 0.0200 +N2S C29 H17 SINGLE n 1.092 0.0100 0.996 0.0100 +N2S C30 H19 SINGLE n 1.092 0.0100 0.987 0.0100 +N2S C30 H20 SINGLE n 1.092 0.0100 0.987 0.0100 +N2S C34 H18 SINGLE n 1.092 0.0100 0.997 0.0100 +N2S C35 H21 SINGLE n 1.085 0.0150 0.939 0.0200 +N2S C38 H22 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C38 H23 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S C38 H24 SINGLE n 1.092 0.0100 0.971 0.0159 +N2S O40 H25 SINGLE n 0.966 0.0059 0.858 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N2S PT N24 C23 109.47 5.0 +N2S PT N24 H29 109.47 5.0 +N2S PT N24 HN1 109.47 5.0 +N2S PT N28 C22 109.47 5.0 +N2S PT N28 H28 109.47 5.0 +N2S PT N28 HN2 109.47 5.0 +N2S O02 C01 H1 109.437 1.50 +N2S O02 C01 H2 109.437 1.50 +N2S O02 C01 H3 109.437 1.50 +N2S H1 C01 H2 109.501 1.55 +N2S H1 C01 H3 109.501 1.55 +N2S H2 C01 H3 109.501 1.55 +N2S C01 O02 C03 117.201 1.50 +N2S O02 C03 C04 124.782 1.50 +N2S O02 C03 C39 114.768 1.50 +N2S C04 C03 C39 120.450 1.50 +N2S C03 C04 C05 120.220 1.50 +N2S C03 C04 H4 119.852 1.50 +N2S C05 C04 H4 119.927 1.50 +N2S C04 C05 C35 119.535 1.50 +N2S C04 C05 C06 120.233 3.00 +N2S C35 C05 C06 120.233 3.00 +N2S C07 C06 C34 108.140 1.62 +N2S C07 C06 C05 112.043 1.57 +N2S C07 C06 H26 107.448 1.50 +N2S C34 C06 C05 114.239 1.50 +N2S C34 C06 H26 107.968 1.50 +N2S C05 C06 H26 107.311 1.50 +N2S C06 C07 C08 117.034 1.50 +N2S C06 C07 C15 122.843 1.50 +N2S C08 C07 C15 120.123 1.50 +N2S C07 C08 C09 117.954 1.50 +N2S C07 C08 H5 120.873 1.50 +N2S C09 C08 H5 121.173 1.50 +N2S C08 C09 O10 128.261 1.50 +N2S C08 C09 C13 121.936 1.50 +N2S O10 C09 C13 109.803 1.50 +N2S C09 O10 C11 105.170 1.50 +N2S O10 C11 O12 108.132 1.50 +N2S O10 C11 H6 109.979 1.50 +N2S O10 C11 H7 109.979 1.50 +N2S O12 C11 H6 109.979 1.50 +N2S O12 C11 H7 109.979 1.50 +N2S H6 C11 H7 108.711 3.00 +N2S C11 O12 C13 105.170 1.50 +N2S C09 C13 O12 109.803 1.50 +N2S C09 C13 C14 121.936 1.50 +N2S O12 C13 C14 128.261 1.50 +N2S C13 C14 C15 117.902 1.50 +N2S C13 C14 H8 121.178 1.50 +N2S C15 C14 H8 120.921 1.50 +N2S C07 C15 C14 120.148 1.50 +N2S C07 C15 C16 123.701 1.50 +N2S C14 C15 C16 116.151 1.50 +N2S C15 C16 N17 111.504 3.00 +N2S C15 C16 C29 109.337 1.50 +N2S C15 C16 H27 108.559 1.50 +N2S N17 C16 C29 110.426 3.00 +N2S N17 C16 H27 107.445 1.50 +N2S C29 C16 H27 108.528 1.50 +N2S C16 N17 C18 122.391 1.88 +N2S C16 N17 H9 118.966 3.00 +N2S C18 N17 H9 118.643 3.00 +N2S N17 C18 O19 122.888 2.69 +N2S N17 C18 C20 115.331 1.50 +N2S O19 C18 C20 121.781 1.50 +N2S C18 C20 C21 113.495 2.86 +N2S C18 C20 H10 109.119 1.50 +N2S C18 C20 H11 109.119 1.50 +N2S C21 C20 H10 109.355 1.50 +N2S C21 C20 H11 109.355 1.50 +N2S H10 C20 H11 107.827 1.56 +N2S C20 C21 C22 113.492 1.79 +N2S C20 C21 H12 108.907 1.50 +N2S C20 C21 H13 108.907 1.50 +N2S C22 C21 H12 108.555 1.50 +N2S C22 C21 H13 108.555 1.50 +N2S H12 C21 H13 107.655 1.50 +N2S C21 C22 C23 109.948 1.50 +N2S C21 C22 N28 111.223 3.00 +N2S C21 C22 H14 107.855 2.00 +N2S C23 C22 N28 111.845 3.00 +N2S C23 C22 H14 108.190 1.50 +N2S N28 C22 H14 107.384 3.00 +N2S C22 C23 N24 111.845 3.00 +N2S C22 C23 H15 108.933 1.50 +N2S C22 C23 H16 108.933 1.50 +N2S N24 C23 H15 109.260 1.50 +N2S N24 C23 H16 109.260 1.50 +N2S H15 C23 H16 108.003 1.50 +N2S C23 N24 H29 110.896 3.00 +N2S C23 N24 HN1 110.896 3.00 +N2S H29 N24 HN1 108.079 3.00 +N2S C22 N28 H28 110.021 3.00 +N2S C22 N28 HN2 110.021 3.00 +N2S H28 N28 HN2 108.140 3.00 +N2S C16 C29 C30 119.907 1.50 +N2S C16 C29 C34 110.009 1.71 +N2S C16 C29 H17 108.271 1.50 +N2S C30 C29 C34 101.371 1.50 +N2S C30 C29 H17 108.191 1.50 +N2S C34 C29 H17 108.198 1.50 +N2S C29 C30 O31 103.694 1.50 +N2S C29 C30 H19 110.996 1.50 +N2S C29 C30 H20 110.996 1.50 +N2S O31 C30 H19 110.264 2.73 +N2S O31 C30 H20 110.264 2.73 +N2S H19 C30 H20 109.005 1.50 +N2S C30 O31 C32 110.351 1.50 +N2S O31 C32 O33 121.340 1.50 +N2S O31 C32 C34 108.936 1.50 +N2S O33 C32 C34 129.724 1.50 +N2S C06 C34 C29 112.431 1.50 +N2S C06 C34 C32 119.831 3.00 +N2S C06 C34 H18 106.442 1.83 +N2S C29 C34 C32 102.602 1.50 +N2S C29 C34 H18 107.112 1.50 +N2S C32 C34 H18 107.290 3.00 +N2S C05 C35 C36 120.220 1.50 +N2S C05 C35 H21 119.927 1.50 +N2S C36 C35 H21 119.852 1.50 +N2S C35 C36 O37 124.782 1.50 +N2S C35 C36 C39 120.450 1.50 +N2S O37 C36 C39 114.768 1.50 +N2S C36 O37 C38 117.201 1.50 +N2S O37 C38 H22 109.437 1.50 +N2S O37 C38 H23 109.437 1.50 +N2S O37 C38 H24 109.437 1.50 +N2S H22 C38 H23 109.501 1.55 +N2S H22 C38 H24 109.501 1.55 +N2S H23 C38 H24 109.501 1.55 +N2S C03 C39 C36 119.125 1.50 +N2S C03 C39 O40 120.438 3.00 +N2S C36 C39 O40 120.438 3.00 +N2S C39 O40 H25 110.010 3.00 +N2S N24 PT N28 97.654 5.0 +N2S N24 PT CL 85.421 5.0 +N2S N28 PT CL 174.615 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N2S sp3_sp3_19 O12 C11 O10 C09 -60.000 20.0 3 +N2S sp3_sp3_22 O10 C11 O12 C13 60.000 20.0 3 +N2S sp2_sp2_47 C09 C13 O12 C11 0.000 5.0 1 +N2S const_37 C09 C13 C14 C15 0.000 0.0 1 +N2S const_40 O12 C13 C14 H8 0.000 0.0 1 +N2S const_41 C13 C14 C15 C07 0.000 0.0 1 +N2S const_44 H8 C14 C15 C16 0.000 0.0 1 +N2S sp2_sp3_8 C07 C15 C16 N17 120.000 20.0 6 +N2S sp2_sp3_19 C18 N17 C16 C15 0.000 20.0 6 +N2S sp3_sp3_5 N17 C16 C29 C30 -60.000 10.0 3 +N2S sp2_sp2_57 C20 C18 N17 C16 180.000 5.0 2 +N2S sp2_sp2_60 O19 C18 N17 H9 180.000 5.0 2 +N2S sp2_sp3_26 N17 C18 C20 C21 120.000 20.0 6 +N2S sp3_sp3_38 H1 C01 O02 C03 -60.000 20.0 3 +N2S sp3_sp3_50 C18 C20 C21 C22 180.000 10.0 3 +N2S sp3_sp3_59 C20 C21 C22 C23 180.000 10.0 3 +N2S sp3_sp3_68 C21 C22 C23 N24 180.000 10.0 3 +N2S sp3_sp3_77 C21 C22 N28 H28 180.000 10.0 3 +N2S sp3_sp3_83 C22 C23 N24 H29 180.000 10.0 3 +N2S sp3_sp3_28 C16 C29 C30 O31 -60.000 10.0 3 +N2S sp3_sp3_10 C16 C29 C34 C06 60.000 10.0 3 +N2S sp3_sp3_34 C29 C30 O31 C32 -60.000 20.0 3 +N2S sp2_sp2_49 C34 C32 O31 C30 0.000 5.0 1 +N2S sp2_sp3_17 O33 C32 C34 C06 -60.000 20.0 6 +N2S sp2_sp2_51 C04 C03 O02 C01 180.000 5.0 2 +N2S const_13 C05 C35 C36 C39 0.000 0.0 1 +N2S const_16 H21 C35 C36 O37 0.000 0.0 1 +N2S sp2_sp2_61 C35 C36 O37 C38 180.000 5.0 2 +N2S const_17 C35 C36 C39 C03 0.000 0.0 1 +N2S const_20 O37 C36 C39 O40 0.000 0.0 1 +N2S sp3_sp3_90 H22 C38 O37 C36 -60.000 20.0 3 +N2S sp2_sp2_63 C03 C39 O40 H25 180.000 5.0 2 +N2S const_53 C04 C03 C39 C36 0.000 0.0 1 +N2S const_56 O02 C03 C39 O40 0.000 0.0 1 +N2S const_sp2_sp2_1 C39 C03 C04 C05 0.000 0.0 1 +N2S const_sp2_sp2_4 O02 C03 C04 H4 0.000 0.0 1 +N2S const_sp2_sp2_5 C03 C04 C05 C35 0.000 0.0 1 +N2S const_sp2_sp2_8 H4 C04 C05 C06 0.000 0.0 1 +N2S const_sp2_sp2_9 C04 C05 C35 C36 0.000 0.0 1 +N2S const_12 C06 C05 C35 H21 0.000 0.0 1 +N2S sp2_sp3_31 C04 C05 C06 C07 150.000 20.0 6 +N2S sp3_sp3_41 C07 C06 C34 C29 180.000 10.0 3 +N2S sp2_sp3_4 C08 C07 C06 C34 180.000 20.0 6 +N2S const_21 C06 C07 C15 C16 0.000 0.0 1 +N2S const_24 C08 C07 C15 C14 0.000 0.0 1 +N2S const_25 C15 C07 C08 C09 0.000 0.0 1 +N2S const_28 C06 C07 C08 H5 0.000 0.0 1 +N2S const_29 C07 C08 C09 C13 0.000 0.0 1 +N2S const_32 H5 C08 C09 O10 0.000 0.0 1 +N2S sp2_sp2_45 C13 C09 O10 C11 0.000 5.0 1 +N2S const_33 C08 C09 C13 C14 0.000 0.0 1 +N2S const_36 O10 C09 C13 O12 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +N2S chir_1 C06 C07 C05 C34 negative +N2S chir_2 C16 N17 C15 C29 positive +N2S chir_3 C22 N28 C23 C21 positive +N2S chir_4 C29 C30 C16 C34 positive +N2S chir_5 C34 C32 C29 C06 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N2S plan-1 C06 0.020 +N2S plan-1 C07 0.020 +N2S plan-1 C08 0.020 +N2S plan-1 C09 0.020 +N2S plan-1 C13 0.020 +N2S plan-1 C14 0.020 +N2S plan-1 C15 0.020 +N2S plan-1 C16 0.020 +N2S plan-1 H5 0.020 +N2S plan-1 H8 0.020 +N2S plan-1 O10 0.020 +N2S plan-1 O12 0.020 +N2S plan-2 C03 0.020 +N2S plan-2 C04 0.020 +N2S plan-2 C05 0.020 +N2S plan-2 C06 0.020 +N2S plan-2 C35 0.020 +N2S plan-2 C36 0.020 +N2S plan-2 C39 0.020 +N2S plan-2 H21 0.020 +N2S plan-2 H4 0.020 +N2S plan-2 O02 0.020 +N2S plan-2 O37 0.020 +N2S plan-2 O40 0.020 +N2S plan-3 C16 0.020 +N2S plan-3 C18 0.020 +N2S plan-3 H9 0.020 +N2S plan-3 N17 0.020 +N2S plan-4 C18 0.020 +N2S plan-4 C20 0.020 +N2S plan-4 N17 0.020 +N2S plan-4 O19 0.020 +N2S plan-5 C32 0.020 +N2S plan-5 C34 0.020 +N2S plan-5 O31 0.020 +N2S plan-5 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N2S ring-1 C09 NO +N2S ring-1 O10 NO +N2S ring-1 C11 NO +N2S ring-1 O12 NO +N2S ring-1 C13 NO +N2S ring-2 C07 YES +N2S ring-2 C08 YES +N2S ring-2 C09 YES +N2S ring-2 C13 YES +N2S ring-2 C14 YES +N2S ring-2 C15 YES +N2S ring-3 C06 NO +N2S ring-3 C07 NO +N2S ring-3 C15 NO +N2S ring-3 C16 NO +N2S ring-3 C29 NO +N2S ring-3 C34 NO +N2S ring-4 C29 NO +N2S ring-4 C30 NO +N2S ring-4 O31 NO +N2S ring-4 C32 NO +N2S ring-4 C34 NO +N2S ring-5 C03 YES +N2S ring-5 C04 YES +N2S ring-5 C05 YES +N2S ring-5 C35 YES +N2S ring-5 C36 YES +N2S ring-5 C39 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N2S acedrg 290 "dictionary generator" +N2S acedrg_database 12 "data source" +N2S rdkit 2019.09.1 "Chemoinformatics tool" +N2S servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +N2S servalcat 0.4.62 'optimization tool' diff --git a/n/N7H.cif b/n/N7H.cif new file mode 100644 index 0000000000..40e62e6cc5 --- /dev/null +++ b/n/N7H.cif @@ -0,0 +1,625 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N7H N7H "DELTA-MESO NITROHEME" NON-POLYMER 74 45 . + +data_comp_N7H + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N7H FE FE FE FE 2.00 111.047 -20.608 52.867 +N7H N1 N1 N NH0 0 108.582 -16.736 54.643 +N7H O1 O1 O O 0 108.844 -16.655 55.833 +N7H O2 O2 O O 0 107.838 -15.975 54.041 +N7H NA NA N NRD5 -1 111.514 -18.753 53.850 +N7H NB NB N NRD5 0 109.024 -19.929 52.570 +N7H NC NC N NRD5 -1 110.570 -22.566 52.194 +N7H ND ND N NRD5 0 113.016 -21.325 53.154 +N7H C1A C1A C CR5 0 112.759 -18.325 53.520 +N7H O1A O1A O O 0 114.300 -18.698 50.215 +N7H C1B C1B C CR5 0 108.433 -19.017 53.440 +N7H C1C C1C C CR5 0 109.410 -22.892 51.585 +N7H C1D C1D C CR5 0 113.487 -22.598 53.124 +N7H O1D O1D O O 0 118.989 -21.294 56.151 +N7H C2A C2A C CR5 0 112.677 -17.059 52.968 +N7H O2A O2A O OC -1 116.165 -17.633 50.720 +N7H C2B C2B C CR5 0 107.140 -19.459 53.726 +N7H C2C C2C C CR5 0 109.424 -24.239 51.231 +N7H C2D C2D C CR5 0 114.819 -22.587 53.465 +N7H O2D O2D O OC -1 118.370 -19.191 56.404 +N7H C3A C3A C CR5 0 111.367 -16.669 53.010 +N7H C3B C3B C CR5 0 106.914 -20.665 53.024 +N7H C3C C3C C CR5 0 110.679 -24.773 51.634 +N7H C3D C3D C CR5 0 115.169 -21.289 53.719 +N7H C4A C4A C CR5 0 110.639 -17.710 53.557 +N7H C4B C4B C CR5 0 108.058 -20.878 52.258 +N7H C4C C4C C CR5 0 111.369 -23.703 52.202 +N7H C4D C4D C CR5 0 114.040 -20.518 53.521 +N7H CAA CAA C CH2 0 113.833 -16.249 52.436 +N7H CAB CAB C C1 0 105.631 -21.418 53.073 +N7H CAC CAC C C1 0 111.248 -26.137 51.450 +N7H CAD CAD C CH2 0 116.527 -20.794 54.148 +N7H CBA CBA C CH2 0 114.116 -16.439 50.948 +N7H CBB CBB C C2 0 105.049 -22.249 52.238 +N7H CBC CBC C C2 0 110.705 -27.328 51.319 +N7H CBD CBD C CH2 0 116.723 -20.744 55.661 +N7H CGA CGA C C 0 114.923 -17.687 50.600 +N7H CGD CGD C C 0 118.137 -20.382 56.107 +N7H CHA CHA C C1 0 113.900 -19.128 53.651 +N7H CHB CHB C C 0 109.214 -17.835 53.876 +N7H CHC CHC C C1 0 108.349 -21.988 51.445 +N7H CHD CHD C C1 0 112.675 -23.688 52.758 +N7H CMA CMA C CH3 0 110.822 -15.352 52.529 +N7H CMB CMB C CH3 0 106.118 -18.841 54.639 +N7H CMC CMC C CH3 0 108.311 -24.987 50.549 +N7H CMD CMD C CH3 0 115.747 -23.770 53.568 +N7H HAA HAA H H 0 114.646 -16.474 52.938 +N7H HAAA HAAA H H 0 113.671 -15.295 52.604 +N7H HAB HAB H H 0 105.085 -21.243 53.823 +N7H HAC HAC H H 0 112.189 -26.190 51.506 +N7H HAD HAD H H 0 116.675 -19.894 53.785 +N7H HADA HADA H H 0 117.227 -21.362 53.759 +N7H HBA HBA H H 0 114.605 -15.650 50.618 +N7H HBAA HBAA H H 0 113.258 -16.477 50.466 +N7H HBB HBB H H 0 104.214 -22.626 52.461 +N7H HBBA HBBA H H 0 105.462 -22.473 51.422 +N7H HBC HBC H H 0 111.257 -28.086 51.226 +N7H HBCA HBCA H H 0 109.768 -27.425 51.307 +N7H HBD HBD H H 0 116.492 -21.624 56.039 +N7H HBDA HBDA H H 0 116.097 -20.085 56.040 +N7H HHA HHA H H 0 114.710 -18.651 53.762 +N7H HHC HHC H H 0 107.628 -22.274 50.905 +N7H HHD HHD H H 0 113.082 -24.539 52.831 +N7H HMA HMA H H 0 109.857 -15.402 52.458 +N7H HMAA HMAA H H 0 111.189 -15.142 51.655 +N7H HMAB HMAB H H 0 111.064 -14.651 53.156 +N7H HMB HMB H H 0 105.297 -18.677 54.146 +N7H HMBA HMBA H H 0 106.446 -18.005 54.996 +N7H HMBB HMBB H H 0 105.932 -19.448 55.374 +N7H HMC HMC H H 0 108.676 -25.725 50.036 +N7H HMCA HMCA H H 0 107.835 -24.396 49.945 +N7H HMCB HMCB H H 0 107.695 -25.332 51.215 +N7H HMD HMD H H 0 116.583 -23.574 53.113 +N7H HMDA HMDA H H 0 115.346 -24.551 53.156 +N7H HMDB HMDB H H 0 115.929 -23.960 54.502 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N7H N1 N(CC[5a]2)(O)2 +N7H O1 O(NCO) +N7H O2 O(NCO) +N7H NA N[5a](C[5a]C[5a]C)2{2|C<4>} +N7H NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +N7H NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +N7H ND N[5a](C[5a]C[5a]C)2{2|C<4>} +N7H C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H O1A O(CCO) +N7H C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]N){2|C<3>} +N7H C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +N7H C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H O1D O(CCO) +N7H C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +N7H O2A O(CCO) +N7H C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +N7H C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +N7H C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +N7H O2D O(CCO) +N7H C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +N7H C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +N7H C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +N7H C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +N7H C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]N){1|C<3>,1|C<4>} +N7H C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +N7H CAA C(C[5a]C[5a]2)(CCHH)(H)2 +N7H CAB C(C[5a]C[5a]2)(CHH)(H) +N7H CAC C(C[5a]C[5a]2)(CHH)(H) +N7H CAD C(C[5a]C[5a]2)(CCHH)(H)2 +N7H CBA C(CC[5a]HH)(COO)(H)2 +N7H CBB C(CC[5a]H)(H)2 +N7H CBC C(CC[5a]H)(H)2 +N7H CBD C(CC[5a]HH)(COO)(H)2 +N7H CGA C(CCHH)(O)2 +N7H CGD C(CCHH)(O)2 +N7H CHA C(C[5a]C[5a]N[5a])2(H) +N7H CHB C(C[5a]C[5a]N[5a])2(NOO) +N7H CHC C(C[5a]C[5a]N[5a])2(H) +N7H CHD C(C[5a]C[5a]N[5a])2(H) +N7H CMA C(C[5a]C[5a]2)(H)3 +N7H CMB C(C[5a]C[5a]2)(H)3 +N7H CMC C(C[5a]C[5a]2)(H)3 +N7H CMD C(C[5a]C[5a]2)(H)3 +N7H HAA H(CC[5a]CH) +N7H HAAA H(CC[5a]CH) +N7H HAB H(CC[5a]C) +N7H HAC H(CC[5a]C) +N7H HAD H(CC[5a]CH) +N7H HADA H(CC[5a]CH) +N7H HBA H(CCCH) +N7H HBAA H(CCCH) +N7H HBB H(CCH) +N7H HBBA H(CCH) +N7H HBC H(CCH) +N7H HBCA H(CCH) +N7H HBD H(CCCH) +N7H HBDA H(CCCH) +N7H HHA H(CC[5a]2) +N7H HHC H(CC[5a]2) +N7H HHD H(CC[5a]2) +N7H HMA H(CC[5a]HH) +N7H HMAA H(CC[5a]HH) +N7H HMAB H(CC[5a]HH) +N7H HMB H(CC[5a]HH) +N7H HMBA H(CC[5a]HH) +N7H HMBB H(CC[5a]HH) +N7H HMC H(CC[5a]HH) +N7H HMCA H(CC[5a]HH) +N7H HMCB H(CC[5a]HH) +N7H HMD H(CC[5a]HH) +N7H HMDA H(CC[5a]HH) +N7H HMDB H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N7H FE NA SING n 2.04 0.09 2.04 0.09 +N7H FE NB SING n 2.04 0.09 2.04 0.09 +N7H FE NC SING n 2.04 0.09 2.04 0.09 +N7H FE ND SING n 2.04 0.09 2.04 0.09 +N7H N1 O1 DOUBLE n 1.222 0.0100 1.222 0.0100 +N7H N1 O2 DOUBLE n 1.222 0.0100 1.222 0.0100 +N7H N1 CHB SINGLE n 1.480 0.0104 1.480 0.0104 +N7H NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +N7H NA C4A SINGLE y 1.391 0.0124 1.391 0.0124 +N7H NB C1B SINGLE y 1.391 0.0124 1.391 0.0124 +N7H NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +N7H NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +N7H NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +N7H ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +N7H ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +N7H C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +N7H C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +N7H O1A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +N7H C1B C2B SINGLE y 1.380 0.0158 1.380 0.0158 +N7H C1B CHB DOUBLE n 1.451 0.0200 1.451 0.0200 +N7H C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +N7H C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +N7H C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +N7H C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +N7H O1D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +N7H C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +N7H C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +N7H O2A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +N7H C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +N7H C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +N7H C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +N7H C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +N7H C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +N7H C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +N7H O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +N7H C3A C4A DOUBLE y 1.376 0.0173 1.376 0.0173 +N7H C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +N7H C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +N7H C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +N7H C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +N7H C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +N7H C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +N7H C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +N7H C4A CHB SINGLE n 1.451 0.0200 1.451 0.0200 +N7H C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +N7H C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 +N7H C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +N7H CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +N7H CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +N7H CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +N7H CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +N7H CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +N7H CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +N7H CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +N7H CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +N7H CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +N7H CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +N7H CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +N7H CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +N7H CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +N7H CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +N7H CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +N7H CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +N7H CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +N7H CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +N7H CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +N7H CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +N7H CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +N7H CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +N7H CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +N7H CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +N7H CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N7H O1 N1 O2 124.839 1.50 +N7H O1 N1 CHB 117.572 1.50 +N7H O2 N1 CHB 117.572 1.50 +N7H C1A NA C4A 105.249 3.00 +N7H C1B NB C4B 105.796 3.00 +N7H C1C NC C4C 105.796 3.00 +N7H C1D ND C4D 105.249 3.00 +N7H NA C1A C2A 108.743 1.50 +N7H NA C1A CHA 122.751 3.00 +N7H C2A C1A CHA 128.506 3.00 +N7H NB C1B C2B 109.291 1.50 +N7H NB C1B CHB 119.066 3.00 +N7H C2B C1B CHB 131.643 1.50 +N7H NC C1C C2C 109.291 1.50 +N7H NC C1C CHC 122.477 3.00 +N7H C2C C1C CHC 128.232 3.00 +N7H ND C1D C2D 108.743 1.50 +N7H ND C1D CHD 122.751 3.00 +N7H C2D C1D CHD 128.506 3.00 +N7H C1A C2A C3A 108.632 3.00 +N7H C1A C2A CAA 125.377 3.00 +N7H C3A C2A CAA 125.990 1.50 +N7H C1B C2B C3B 108.186 3.00 +N7H C1B C2B CMB 126.778 1.50 +N7H C3B C2B CMB 125.036 3.00 +N7H C1C C2C C3C 108.186 3.00 +N7H C1C C2C CMC 126.778 1.50 +N7H C3C C2C CMC 125.036 3.00 +N7H C1D C2D C3D 108.632 3.00 +N7H C1D C2D CMD 126.624 1.50 +N7H C3D C2D CMD 124.744 3.00 +N7H C2A C3A C4A 108.632 3.00 +N7H C2A C3A CMA 124.744 3.00 +N7H C4A C3A CMA 126.624 1.50 +N7H C2B C3B C4B 107.432 3.00 +N7H C2B C3B CAB 125.770 3.00 +N7H C4B C3B CAB 126.798 3.00 +N7H C2C C3C C4C 107.432 3.00 +N7H C2C C3C CAC 125.770 3.00 +N7H C4C C3C CAC 126.798 3.00 +N7H C2D C3D C4D 108.632 3.00 +N7H C2D C3D CAD 125.990 1.50 +N7H C4D C3D CAD 125.377 3.00 +N7H NA C4A C3A 108.743 1.50 +N7H NA C4A CHB 119.340 3.00 +N7H C3A C4A CHB 131.917 1.50 +N7H NB C4B C3B 109.294 2.29 +N7H NB C4B CHC 121.757 3.00 +N7H C3B C4B CHC 128.949 3.00 +N7H NC C4C C3C 109.294 2.29 +N7H NC C4C CHD 121.757 3.00 +N7H C3C C4C CHD 128.949 3.00 +N7H ND C4D C3D 108.743 1.50 +N7H ND C4D CHA 122.751 3.00 +N7H C3D C4D CHA 128.506 3.00 +N7H C2A CAA CBA 113.932 3.00 +N7H C2A CAA HAA 109.001 1.50 +N7H C2A CAA HAAA 109.001 1.50 +N7H CBA CAA HAA 108.631 1.50 +N7H CBA CAA HAAA 108.631 1.50 +N7H HAA CAA HAAA 107.419 2.31 +N7H C3B CAB CBB 127.109 3.00 +N7H C3B CAB HAB 116.019 1.61 +N7H CBB CAB HAB 116.872 2.59 +N7H C3C CAC CBC 127.109 3.00 +N7H C3C CAC HAC 116.019 1.61 +N7H CBC CAC HAC 116.872 2.59 +N7H C3D CAD CBD 113.932 3.00 +N7H C3D CAD HAD 109.001 1.50 +N7H C3D CAD HADA 109.001 1.50 +N7H CBD CAD HAD 108.631 1.50 +N7H CBD CAD HADA 108.631 1.50 +N7H HAD CAD HADA 107.419 2.31 +N7H CAA CBA CGA 114.716 3.00 +N7H CAA CBA HBA 108.790 1.50 +N7H CAA CBA HBAA 108.790 1.50 +N7H CGA CBA HBA 108.586 1.50 +N7H CGA CBA HBAA 108.586 1.50 +N7H HBA CBA HBAA 107.505 1.50 +N7H CAB CBB HBB 119.970 1.50 +N7H CAB CBB HBBA 119.970 1.50 +N7H HBB CBB HBBA 120.061 1.50 +N7H CAC CBC HBC 119.970 1.50 +N7H CAC CBC HBCA 119.970 1.50 +N7H HBC CBC HBCA 120.061 1.50 +N7H CAD CBD CGD 114.716 3.00 +N7H CAD CBD HBD 108.790 1.50 +N7H CAD CBD HBDA 108.790 1.50 +N7H CGD CBD HBD 108.586 1.50 +N7H CGD CBD HBDA 108.586 1.50 +N7H HBD CBD HBDA 107.505 1.50 +N7H O1A CGA O2A 124.063 1.82 +N7H O1A CGA CBA 117.968 3.00 +N7H O2A CGA CBA 117.968 3.00 +N7H O1D CGD O2D 124.063 1.82 +N7H O1D CGD CBD 117.968 3.00 +N7H O2D CGD CBD 117.968 3.00 +N7H C1A CHA C4D 124.237 3.00 +N7H C1A CHA HHA 117.882 3.00 +N7H C4D CHA HHA 117.882 3.00 +N7H N1 CHB C1B 121.215 1.73 +N7H N1 CHB C4A 121.215 1.73 +N7H C1B CHB C4A 117.571 3.00 +N7H C1C CHC C4B 124.237 3.00 +N7H C1C CHC HHC 117.882 3.00 +N7H C4B CHC HHC 117.882 3.00 +N7H C1D CHD C4C 124.237 3.00 +N7H C1D CHD HHD 117.882 3.00 +N7H C4C CHD HHD 117.882 3.00 +N7H C3A CMA HMA 109.572 1.50 +N7H C3A CMA HMAA 109.572 1.50 +N7H C3A CMA HMAB 109.572 1.50 +N7H HMA CMA HMAA 109.322 1.87 +N7H HMA CMA HMAB 109.322 1.87 +N7H HMAA CMA HMAB 109.322 1.87 +N7H C2B CMB HMB 109.572 1.50 +N7H C2B CMB HMBA 109.572 1.50 +N7H C2B CMB HMBB 109.572 1.50 +N7H HMB CMB HMBA 109.322 1.87 +N7H HMB CMB HMBB 109.322 1.87 +N7H HMBA CMB HMBB 109.322 1.87 +N7H C2C CMC HMC 109.572 1.50 +N7H C2C CMC HMCA 109.572 1.50 +N7H C2C CMC HMCB 109.572 1.50 +N7H HMC CMC HMCA 109.322 1.87 +N7H HMC CMC HMCB 109.322 1.87 +N7H HMCA CMC HMCB 109.322 1.87 +N7H C2D CMD HMD 109.572 1.50 +N7H C2D CMD HMDA 109.572 1.50 +N7H C2D CMD HMDB 109.572 1.50 +N7H HMD CMD HMDA 109.322 1.87 +N7H HMD CMD HMDB 109.322 1.87 +N7H HMDA CMD HMDB 109.322 1.87 +N7H NC FE NB 90.0 5.0 +N7H NC FE ND 90.0 5.0 +N7H NC FE NA 180.0 5.0 +N7H NB FE ND 180.0 5.0 +N7H NB FE NA 90.0 5.0 +N7H ND FE NA 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N7H sp2_sp2_57 C1B CHB N1 O1 0.000 5.0 6 +N7H sp2_sp2_60 C4A CHB N1 O2 -60.000 5.0 6 +N7H const_31 NC C1C C2C C3C 0.000 0.0 1 +N7H const_34 CHC C1C C2C CMC 0.000 0.0 1 +N7H sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +N7H sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +N7H const_45 ND C1D C2D C3D 0.000 0.0 1 +N7H const_48 CHD C1D C2D CMD 0.000 0.0 1 +N7H sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +N7H sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 +N7H const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +N7H const_10 CAA C2A C3A CMA 0.000 0.0 1 +N7H sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +N7H const_21 C1B C2B C3B C4B 0.000 0.0 1 +N7H const_24 CMB C2B C3B CAB 0.000 0.0 1 +N7H sp2_sp3_7 C1B C2B CMB HMB 150.000 20.0 6 +N7H const_35 C1C C2C C3C C4C 0.000 0.0 1 +N7H const_38 CMC C2C C3C CAC 0.000 0.0 1 +N7H sp2_sp3_13 C1C C2C CMC HMC 150.000 20.0 6 +N7H const_49 C1D C2D C3D C4D 0.000 0.0 1 +N7H const_52 CMD C2D C3D CAD 0.000 0.0 1 +N7H sp2_sp3_19 C1D C2D CMD HMD 150.000 20.0 6 +N7H const_11 C2A C3A C4A NA 0.000 0.0 1 +N7H const_14 CMA C3A C4A CHB 0.000 0.0 1 +N7H sp2_sp3_25 C2A C3A CMA HMA 150.000 20.0 6 +N7H const_25 C2B C3B C4B NB 0.000 0.0 1 +N7H const_28 CAB C3B C4B CHC 0.000 0.0 1 +N7H sp2_sp2_85 C2B C3B CAB CBB 180.000 5.0 2 +N7H sp2_sp2_88 C4B C3B CAB HAB 180.000 5.0 2 +N7H const_39 C2C C3C C4C NC 0.000 0.0 1 +N7H const_42 CAC C3C C4C CHD 0.000 0.0 1 +N7H sp2_sp2_89 C2C C3C CAC CBC 180.000 5.0 2 +N7H sp2_sp2_92 C4C C3C CAC HAC 180.000 5.0 2 +N7H const_53 C2D C3D C4D ND 0.000 0.0 1 +N7H const_56 CAD C3D C4D CHA 0.000 0.0 1 +N7H sp2_sp3_32 C2D C3D CAD CBD -90.000 20.0 6 +N7H sp2_sp2_93 C3A C4A CHB N1 180.000 5.0 2 +N7H sp2_sp2_96 NA C4A CHB C1B 180.000 5.0 2 +N7H sp2_sp2_97 C3B C4B CHC C1C 180.000 5.0 2 +N7H sp2_sp2_100 NB C4B CHC HHC 180.000 5.0 2 +N7H sp2_sp2_101 C3C C4C CHD C1D 180.000 5.0 2 +N7H sp2_sp2_104 NC C4C CHD HHD 180.000 5.0 2 +N7H sp2_sp2_105 C3D C4D CHA C1A 180.000 5.0 2 +N7H sp2_sp2_108 ND C4D CHA HHA 180.000 5.0 2 +N7H sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +N7H sp2_sp2_109 C3B CAB CBB HBB 180.000 5.0 2 +N7H sp2_sp2_112 HAB CAB CBB HBBA 180.000 5.0 2 +N7H sp2_sp2_113 C3C CAC CBC HBC 180.000 5.0 2 +N7H sp2_sp2_116 HAC CAC CBC HBCA 180.000 5.0 2 +N7H sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +N7H sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 +N7H sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +N7H const_61 C3A C4A NA C1A 0.000 0.0 1 +N7H const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +N7H const_63 C3B C4B NB C1B 0.000 0.0 1 +N7H const_15 C2B C1B NB C4B 0.000 0.0 1 +N7H const_29 C2C C1C NC C4C 0.000 0.0 1 +N7H const_65 C3C C4C NC C1C 0.000 0.0 1 +N7H const_43 C2D C1D ND C4D 0.000 0.0 1 +N7H const_67 C3D C4D ND C1D 0.000 0.0 1 +N7H const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +N7H const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +N7H sp2_sp2_69 C2A C1A CHA C4D 180.000 5.0 2 +N7H sp2_sp2_72 NA C1A CHA HHA 180.000 5.0 2 +N7H const_17 NB C1B C2B C3B 0.000 0.0 1 +N7H const_20 CHB C1B C2B CMB 0.000 0.0 1 +N7H sp2_sp2_73 C2B C1B CHB N1 180.000 5.0 2 +N7H sp2_sp2_76 NB C1B CHB C4A 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N7H plan-1 C1C 0.020 +N7H plan-1 C2C 0.020 +N7H plan-1 C3C 0.020 +N7H plan-1 C4C 0.020 +N7H plan-1 CAC 0.020 +N7H plan-1 CHC 0.020 +N7H plan-1 CHD 0.020 +N7H plan-1 CMC 0.020 +N7H plan-1 NC 0.020 +N7H plan-2 C1D 0.020 +N7H plan-2 C2D 0.020 +N7H plan-2 C3D 0.020 +N7H plan-2 C4D 0.020 +N7H plan-2 CAD 0.020 +N7H plan-2 CHA 0.020 +N7H plan-2 CHD 0.020 +N7H plan-2 CMD 0.020 +N7H plan-2 ND 0.020 +N7H plan-3 C1A 0.020 +N7H plan-3 C2A 0.020 +N7H plan-3 C3A 0.020 +N7H plan-3 C4A 0.020 +N7H plan-3 CAA 0.020 +N7H plan-3 CHA 0.020 +N7H plan-3 CHB 0.020 +N7H plan-3 CMA 0.020 +N7H plan-3 NA 0.020 +N7H plan-4 C1B 0.020 +N7H plan-4 C2B 0.020 +N7H plan-4 C3B 0.020 +N7H plan-4 C4B 0.020 +N7H plan-4 CAB 0.020 +N7H plan-4 CHB 0.020 +N7H plan-4 CHC 0.020 +N7H plan-4 CMB 0.020 +N7H plan-4 NB 0.020 +N7H plan-5 CHB 0.020 +N7H plan-5 N1 0.020 +N7H plan-5 O1 0.020 +N7H plan-5 O2 0.020 +N7H plan-6 C3B 0.020 +N7H plan-6 CAB 0.020 +N7H plan-6 CBB 0.020 +N7H plan-6 HAB 0.020 +N7H plan-7 C3C 0.020 +N7H plan-7 CAC 0.020 +N7H plan-7 CBC 0.020 +N7H plan-7 HAC 0.020 +N7H plan-8 CAB 0.020 +N7H plan-8 CBB 0.020 +N7H plan-8 HBB 0.020 +N7H plan-8 HBBA 0.020 +N7H plan-9 CAC 0.020 +N7H plan-9 CBC 0.020 +N7H plan-9 HBC 0.020 +N7H plan-9 HBCA 0.020 +N7H plan-10 CBA 0.020 +N7H plan-10 CGA 0.020 +N7H plan-10 O1A 0.020 +N7H plan-10 O2A 0.020 +N7H plan-11 CBD 0.020 +N7H plan-11 CGD 0.020 +N7H plan-11 O1D 0.020 +N7H plan-11 O2D 0.020 +N7H plan-12 C1A 0.020 +N7H plan-12 C4D 0.020 +N7H plan-12 CHA 0.020 +N7H plan-12 HHA 0.020 +N7H plan-13 C1B 0.020 +N7H plan-13 C4A 0.020 +N7H plan-13 CHB 0.020 +N7H plan-13 N1 0.020 +N7H plan-14 C1C 0.020 +N7H plan-14 C4B 0.020 +N7H plan-14 CHC 0.020 +N7H plan-14 HHC 0.020 +N7H plan-15 C1D 0.020 +N7H plan-15 C4C 0.020 +N7H plan-15 CHD 0.020 +N7H plan-15 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N7H ring-1 NC YES +N7H ring-1 C1C YES +N7H ring-1 C2C YES +N7H ring-1 C3C YES +N7H ring-1 C4C YES +N7H ring-2 ND YES +N7H ring-2 C1D YES +N7H ring-2 C2D YES +N7H ring-2 C3D YES +N7H ring-2 C4D YES +N7H ring-3 NA YES +N7H ring-3 C1A YES +N7H ring-3 C2A YES +N7H ring-3 C3A YES +N7H ring-3 C4A YES +N7H ring-4 NB YES +N7H ring-4 C1B YES +N7H ring-4 C2B YES +N7H ring-4 C3B YES +N7H ring-4 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N7H acedrg 290 "dictionary generator" +N7H acedrg_database 12 "data source" +N7H rdkit 2019.09.1 "Chemoinformatics tool" +N7H servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +N7H servalcat 0.4.62 'optimization tool' diff --git a/n/NCO.cif b/n/NCO.cif index 77b436849b..f9d9ac9e4f 100644 --- a/n/NCO.cif +++ b/n/NCO.cif @@ -7,43 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NCO NCO 'COBALT HEXAMMINE(III) ' NON-POLYMER 25 7 . +NCO NCO "COBALT HEXAMMINE(III)" NON-POLYMER 24 6 . data_comp_NCO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NCO N6 N NT3 0.000 0.000 0.000 0.000 -NCO HN61 H H 0.000 0.505 -0.041 -0.872 -NCO HN62 H H 0.000 0.060 0.933 0.380 -NCO HN63 H H 0.000 0.403 -0.655 0.654 -NCO CO CO CO 3.000 -1.736 -0.425 -0.286 -NCO N5 N NT3 0.000 -2.190 1.320 -0.120 -NCO HN53 H H 0.000 -2.831 1.571 -0.858 -NCO HN52 H H 0.000 -1.361 1.891 -0.186 -NCO HN51 H H 0.000 -2.631 1.468 0.775 -NCO N2 N NT3 0.000 -1.973 -0.656 1.493 -NCO HN23 H H 0.000 -1.551 -1.526 1.779 -NCO HN22 H H 0.000 -2.960 -0.677 1.701 -NCO HN21 H H 0.000 -1.541 0.108 1.992 -NCO N3 N NT3 0.000 -1.281 -2.170 -0.452 -NCO HN33 H H 0.000 -0.463 -2.250 -1.037 -NCO HN32 H H 0.000 -2.046 -2.677 -0.870 -NCO HN31 H H 0.000 -1.081 -2.553 0.460 -NCO N4 N NT3 0.000 -3.471 -0.850 -0.573 -NCO HN43 H H 0.000 -3.735 -0.574 -1.507 -NCO HN42 H H 0.000 -4.052 -0.366 0.097 -NCO HN41 H H 0.000 -3.595 -1.846 -0.469 -NCO N1 N NT3 0.000 -1.498 -0.194 -2.065 -NCO HN13 H H 0.000 -1.460 -1.095 -2.519 -NCO HN12 H H 0.000 -0.635 0.302 -2.229 -NCO HN11 H H 0.000 -2.268 0.339 -2.441 +NCO CO CO CO CO 0.00 12.852 0.090 16.304 +NCO N1 N1 N N33 0 13.111 -1.192 14.848 +NCO N2 N2 N N33 0 12.727 1.436 17.721 +NCO N3 N3 N N33 0 12.816 1.572 15.027 +NCO N4 N4 N N33 0 14.803 0.137 16.448 +NCO N5 N5 N N33 0 12.759 -1.302 17.677 +NCO N6 N6 N N33 0 10.915 -0.106 16.098 +NCO HN11 HN11 H H 0 12.343 -1.349 14.411 +NCO HN12 HN12 H H 0 13.424 -1.979 15.147 +NCO HN13 HN13 H H 0 13.705 -0.877 14.253 +NCO HN21 HN21 H H 0 11.897 1.761 17.818 +NCO HN22 HN22 H H 0 13.268 2.129 17.539 +NCO HN23 HN23 H H 0 12.981 1.091 18.510 +NCO HN31 HN31 H H 0 12.121 2.113 15.202 +NCO HN32 HN32 H H 0 12.727 1.277 14.184 +NCO HN33 HN33 H H 0 13.562 2.068 15.070 +NCO HN41 HN41 H H 0 15.068 0.618 17.159 +NCO HN42 HN42 H H 0 15.180 0.496 15.717 +NCO HN43 HN43 H H 0 15.133 -0.693 16.541 +NCO HN51 HN51 H H 0 12.095 -1.117 18.252 +NCO HN52 HN52 H H 0 13.522 -1.349 18.147 +NCO HN53 HN53 H H 0 12.597 -2.113 17.329 +NCO HN61 HN61 H H 0 10.453 0.289 16.757 +NCO HN62 HN62 H H 0 10.693 -0.976 16.096 +NCO HN63 HN63 H H 0 10.641 0.247 15.319 loop_ _chem_comp_tree.comp_id @@ -51,65 +53,95 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NCO N6 n/a CO START -NCO HN61 N6 . . -NCO HN62 N6 . . -NCO HN63 N6 . . -NCO CO N6 N1 . -NCO N5 CO HN51 . -NCO HN53 N5 . . -NCO HN52 N5 . . -NCO HN51 N5 . . -NCO N2 CO HN21 . -NCO HN23 N2 . . -NCO HN22 N2 . . -NCO HN21 N2 . . -NCO N3 CO HN31 . -NCO HN33 N3 . . -NCO HN32 N3 . . -NCO HN31 N3 . . -NCO N4 CO HN41 . -NCO HN43 N4 . . -NCO HN42 N4 . . -NCO HN41 N4 . . -NCO N1 CO HN11 . -NCO HN13 N1 . . -NCO HN12 N1 . . -NCO HN11 N1 . END +NCO N6 n/a CO START +NCO HN61 N6 . . +NCO HN62 N6 . . +NCO HN63 N6 . . +NCO CO N6 N1 . +NCO N5 CO HN51 . +NCO HN53 N5 . . +NCO HN52 N5 . . +NCO HN51 N5 . . +NCO N2 CO HN21 . +NCO HN23 N2 . . +NCO HN22 N2 . . +NCO HN21 N2 . . +NCO N3 CO HN31 . +NCO HN33 N3 . . +NCO HN32 N3 . . +NCO HN31 N3 . . +NCO N4 CO HN41 . +NCO HN43 N4 . . +NCO HN42 N4 . . +NCO HN41 N4 . . +NCO N1 CO HN11 . +NCO HN13 N1 . . +NCO HN12 N1 . . +NCO HN11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NCO N1 N(H)3 +NCO N2 N(H)3 +NCO N3 N(H)3 +NCO N4 N(H)3 +NCO N5 N(H)3 +NCO N6 N(H)3 +NCO HN11 H(NHH) +NCO HN12 H(NHH) +NCO HN13 H(NHH) +NCO HN21 H(NHH) +NCO HN22 H(NHH) +NCO HN23 H(NHH) +NCO HN31 H(NHH) +NCO HN32 H(NHH) +NCO HN33 H(NHH) +NCO HN41 H(NHH) +NCO HN42 H(NHH) +NCO HN43 H(NHH) +NCO HN51 H(NHH) +NCO HN52 H(NHH) +NCO HN53 H(NHH) +NCO HN61 H(NHH) +NCO HN62 H(NHH) +NCO HN63 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NCO N1 CO single 1.980 0.020 1.980 0.020 -NCO N2 CO single 1.980 0.020 1.980 0.020 -NCO N3 CO single 1.980 0.020 1.980 0.020 -NCO N4 CO single 1.980 0.020 1.980 0.020 -NCO N5 CO single 1.980 0.020 1.980 0.020 -NCO CO N6 single 1.980 0.020 1.980 0.020 -NCO HN11 N1 single 1.036 0.016 0.914 0.007 -NCO HN12 N1 single 1.036 0.016 0.914 0.007 -NCO HN13 N1 single 1.036 0.016 0.914 0.007 -NCO HN21 N2 single 1.036 0.016 0.914 0.007 -NCO HN22 N2 single 1.036 0.016 0.914 0.007 -NCO HN23 N2 single 1.036 0.016 0.914 0.007 -NCO HN31 N3 single 1.036 0.016 0.914 0.007 -NCO HN32 N3 single 1.036 0.016 0.914 0.007 -NCO HN33 N3 single 1.036 0.016 0.914 0.007 -NCO HN41 N4 single 1.036 0.016 0.914 0.007 -NCO HN42 N4 single 1.036 0.016 0.914 0.007 -NCO HN43 N4 single 1.036 0.016 0.914 0.007 -NCO HN51 N5 single 1.036 0.016 0.914 0.007 -NCO HN52 N5 single 1.036 0.016 0.914 0.007 -NCO HN53 N5 single 1.036 0.016 0.914 0.007 -NCO HN61 N6 single 1.036 0.016 0.914 0.007 -NCO HN62 N6 single 1.036 0.016 0.914 0.007 -NCO HN63 N6 single 1.036 0.016 0.914 0.007 +NCO CO N1 SING n 1.95 0.03 1.95 0.03 +NCO CO N2 SING n 1.95 0.03 1.95 0.03 +NCO CO N3 SING n 1.95 0.03 1.95 0.03 +NCO CO N4 SING n 1.95 0.03 1.95 0.03 +NCO CO N5 SING n 1.95 0.03 1.95 0.03 +NCO CO N6 SING n 1.95 0.03 1.95 0.03 +NCO N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N2 HN23 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N5 HN53 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 +NCO N6 HN63 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,86 +150,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NCO HN61 N6 HN62 109.470 3.000 -NCO HN61 N6 HN63 109.470 3.000 -NCO HN62 N6 HN63 109.470 3.000 -NCO HN61 N6 CO 109.500 3.000 -NCO HN62 N6 CO 109.500 3.000 -NCO HN63 N6 CO 109.500 3.000 -NCO N6 CO N5 90.000 3.000 -NCO N6 CO N2 90.000 3.000 -NCO N6 CO N3 90.000 3.000 -NCO N6 CO N4 180.000 3.000 -NCO N6 CO N1 90.000 3.000 -NCO N5 CO N2 90.000 3.000 -NCO N5 CO N3 180.000 3.000 -NCO N2 CO N3 90.000 3.000 -NCO N5 CO N4 90.000 3.000 -NCO N2 CO N4 90.000 3.000 -NCO N3 CO N4 90.000 3.000 -NCO N5 CO N1 90.000 3.000 -NCO N2 CO N1 180.000 3.000 -NCO N3 CO N1 90.000 3.000 -NCO N4 CO N1 90.000 3.000 -NCO CO N5 HN53 109.500 3.000 -NCO CO N5 HN52 109.500 3.000 -NCO CO N5 HN51 109.500 3.000 -NCO HN53 N5 HN52 109.470 3.000 -NCO HN53 N5 HN51 109.470 3.000 -NCO HN52 N5 HN51 109.470 3.000 -NCO CO N2 HN23 109.500 3.000 -NCO CO N2 HN22 109.500 3.000 -NCO CO N2 HN21 109.500 3.000 -NCO HN23 N2 HN22 109.470 3.000 -NCO HN23 N2 HN21 109.470 3.000 -NCO HN22 N2 HN21 109.470 3.000 -NCO CO N3 HN33 109.500 3.000 -NCO CO N3 HN32 109.500 3.000 -NCO CO N3 HN31 109.500 3.000 -NCO HN33 N3 HN32 109.470 3.000 -NCO HN33 N3 HN31 109.470 3.000 -NCO HN32 N3 HN31 109.470 3.000 -NCO CO N4 HN43 109.500 3.000 -NCO CO N4 HN42 109.500 3.000 -NCO CO N4 HN41 109.500 3.000 -NCO HN43 N4 HN42 109.470 3.000 -NCO HN43 N4 HN41 109.470 3.000 -NCO HN42 N4 HN41 109.470 3.000 -NCO CO N1 HN13 109.500 3.000 -NCO CO N1 HN12 109.500 3.000 -NCO CO N1 HN11 109.500 3.000 -NCO HN13 N1 HN12 109.470 3.000 -NCO HN13 N1 HN11 109.470 3.000 -NCO HN12 N1 HN11 109.470 3.000 +NCO CO N1 HN11 109.47 5.0 +NCO CO N1 HN12 109.47 5.0 +NCO CO N1 HN13 109.47 5.0 +NCO CO N2 HN21 109.47 5.0 +NCO CO N2 HN22 109.47 5.0 +NCO CO N2 HN23 109.47 5.0 +NCO CO N3 HN31 109.47 5.0 +NCO CO N3 HN32 109.47 5.0 +NCO CO N3 HN33 109.47 5.0 +NCO CO N4 HN41 109.47 5.0 +NCO CO N4 HN42 109.47 5.0 +NCO CO N4 HN43 109.47 5.0 +NCO CO N5 HN51 109.47 5.0 +NCO CO N5 HN52 109.47 5.0 +NCO CO N5 HN53 109.47 5.0 +NCO CO N6 HN61 109.47 5.0 +NCO CO N6 HN62 109.47 5.0 +NCO CO N6 HN63 109.47 5.0 +NCO HN11 N1 HN12 107.512 3.00 +NCO HN11 N1 HN13 107.512 3.00 +NCO HN12 N1 HN13 107.512 3.00 +NCO HN21 N2 HN22 107.512 3.00 +NCO HN21 N2 HN23 107.512 3.00 +NCO HN22 N2 HN23 107.512 3.00 +NCO HN31 N3 HN32 107.512 3.00 +NCO HN31 N3 HN33 107.512 3.00 +NCO HN32 N3 HN33 107.512 3.00 +NCO HN41 N4 HN42 107.512 3.00 +NCO HN41 N4 HN43 107.512 3.00 +NCO HN42 N4 HN43 107.512 3.00 +NCO HN51 N5 HN52 107.512 3.00 +NCO HN51 N5 HN53 107.512 3.00 +NCO HN52 N5 HN53 107.512 3.00 +NCO HN61 N6 HN62 107.512 3.00 +NCO HN61 N6 HN63 107.512 3.00 +NCO HN62 N6 HN63 107.512 3.00 +NCO N2 CO N3 90.11 5.31 +NCO N2 CO N4 90.11 5.31 +NCO N2 CO N6 90.11 5.31 +NCO N2 CO N1 180.0 8.198 +NCO N2 CO N5 90.11 5.31 +NCO N3 CO N4 90.11 5.31 +NCO N3 CO N6 90.11 5.31 +NCO N3 CO N1 90.11 5.31 +NCO N3 CO N5 180.0 8.198 +NCO N4 CO N6 180.0 8.198 +NCO N4 CO N1 90.11 5.31 +NCO N4 CO N5 90.11 5.31 +NCO N6 CO N1 90.11 5.31 +NCO N6 CO N5 90.11 5.31 +NCO N1 CO N5 90.11 5.31 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NCO var_1 HN61 N6 CO N5 0.000 20.000 1 -NCO var_2 HN53 N5 CO N6 0.000 20.000 1 -NCO var_3 HN23 N2 CO N6 0.000 20.000 1 -NCO var_4 HN33 N3 CO N6 0.000 20.000 1 -NCO var_5 HN43 N4 CO N5 0.000 20.000 1 -NCO var_6 HN13 N1 CO N6 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NCO acedrg 287 "dictionary generator" +NCO acedrg_database 12 "data source" +NCO rdkit 2019.09.1 "Chemoinformatics tool" +NCO servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -NCO chir_01 CO N6 N4 N5 cross4 N2 N3 N1 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NCO servalcat 0.4.62 'optimization tool' diff --git a/n/NFC.cif b/n/NFC.cif index 8935b4dd8f..c6e285713a 100644 --- a/n/NFC.cif +++ b/n/NFC.cif @@ -7,30 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFC NFC 'NI-FE ACTIVE CENTER A-FORM ' NON-POLYMER 12 10 . +NFC NFC "NI-FE ACTIVE CENTER A-FORM" NON-POLYMER 8 8 . data_comp_NFC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFC O5 O O 0.000 0.000 0.000 0.000 -NFC O4 O O 0.000 -0.925 -0.307 -0.239 -NFC NI NI NI 0.000 -1.322 -0.930 -2.101 -NFC FE FE FE 0.000 -2.364 -0.289 1.133 -NFC C3 C C1 0.000 -3.768 -0.272 2.472 -NFC H3 H H 0.000 -4.254 -1.191 2.754 -NFC O3 O O 0.000 -4.096 0.768 2.990 -NFC C2 C CSP 0.000 -3.579 0.508 -0.152 -NFC N2 N NS 0.000 -4.291 0.974 -0.902 -NFC C1 C C1 0.000 -1.149 -1.086 2.418 -NFC H1 H H 0.000 -0.524 -1.914 2.127 -NFC O1 O O 0.000 -1.092 -0.654 3.544 +NFC NI NI NI NI 0.00 55.761 47.463 83.653 +NFC FE FE FE FE 5.00 55.778 48.996 85.734 +NFC C3 C3 C C -2 56.336 50.699 85.914 +NFC C2 C2 C C -1 54.070 49.557 85.798 +NFC O3 O3 O O 0 56.758 52.042 86.051 +NFC N2 N2 N NSP 0 52.881 49.942 85.847 +NFC O1 O1 O O 0 55.763 48.646 88.931 +NFC C1 C1 C C -2 55.779 48.806 87.525 +NFC O4 O4 O O 0 55.128 47.074 85.510 +NFC O5 O5 O O 0 56.068 46.138 86.160 loop_ _chem_comp_tree.comp_id @@ -39,38 +39,50 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFC O5 n/a O4 START -NFC O4 O5 FE . -NFC NI O4 . . -NFC FE O4 C1 . -NFC C3 FE O3 . -NFC H3 C3 . . -NFC O3 C3 . . -NFC C2 FE N2 . -NFC N2 C2 . . -NFC C1 FE O1 . -NFC H1 C1 . . -NFC O1 C1 . END +NFC O4 O5 FE . +NFC NI O4 . . +NFC FE O4 C1 . +NFC C3 FE O3 . +NFC H3 C3 . . +NFC O3 C3 . . +NFC C2 FE N2 . +NFC N2 C2 . . +NFC C1 FE O1 . +NFC H1 C1 . . +NFC O1 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFC C3 C(O) +NFC C2 C(N) +NFC O3 O(C) +NFC N2 N(C) +NFC O1 O(C) +NFC C1 C(O) +NFC O4 O(O) +NFC O5 O(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFC NI O4 single 1.940 0.020 1.940 0.020 -NFC C3 FE single 1.900 0.020 1.900 0.020 -NFC C2 FE single 1.825 0.020 1.825 0.020 -NFC C1 FE single 1.900 0.020 1.900 0.020 -NFC FE O4 single 2.040 0.020 2.040 0.020 -NFC O3 C3 double 1.220 0.020 1.220 0.020 -NFC H3 C3 single 1.082 0.013 0.975 0.010 -NFC N2 C2 triple 1.158 0.020 1.158 0.020 -NFC O1 C1 double 1.220 0.020 1.220 0.020 -NFC H1 C1 single 1.082 0.013 0.975 0.010 -NFC O4 O5 double 1.080 0.020 1.080 0.020 +NFC NI O4 SING n 2.0 0.01 2.0 0.01 +NFC FE C3 SING n 1.8 0.03 1.8 0.03 +NFC FE C2 SING n 1.8 0.03 1.8 0.03 +NFC FE C1 SING n 1.8 0.03 1.8 0.03 +NFC FE O4 SING n 2.03 0.09 2.03 0.09 +NFC C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +NFC C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFC O1 C1 DOUBLE n 1.414 0.0200 1.414 0.0200 +NFC O4 O5 DOUBLE n 1.477 0.0200 1.477 0.0200 loop_ _chem_comp_angle.comp_id @@ -79,58 +91,31 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFC O5 O4 NI 120.000 3.000 -NFC O5 O4 FE 120.000 3.000 -NFC NI O4 FE 120.000 3.000 -NFC O4 FE C3 180.000 3.000 -NFC O4 FE C2 90.000 3.000 -NFC O4 FE C1 90.000 3.000 -NFC C3 FE C2 90.000 3.000 -NFC C3 FE C1 90.000 3.000 -NFC C2 FE C1 180.000 3.000 -NFC FE C3 H3 120.000 3.000 -NFC FE C3 O3 120.000 3.000 -NFC H3 C3 O3 123.000 3.000 -NFC FE C2 N2 180.000 3.000 -NFC FE C1 H1 120.000 3.000 -NFC FE C1 O1 120.000 3.000 -NFC H1 C1 O1 123.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFC var_1 O5 O4 FE C2 0.000 20.000 1 -NFC var_2 H3 C3 FE C2 0.000 20.000 1 -NFC var_3 N2 C2 FE O4 180.000 20.000 1 -NFC var_4 H1 C1 FE O4 0.000 20.000 1 +NFC NI O4 O5 109.47 5.0 +NFC FE C3 O3 180.00 5.0 +NFC FE C2 N2 180.00 5.0 +NFC FE C1 O1 180.00 5.0 +NFC FE O4 O5 109.47 5.0 +NFC C2 FE O4 90.0 5.0 +NFC C2 FE C3 90.0 5.0 +NFC C2 FE C1 90.0 5.0 +NFC O4 FE C3 180.0 5.0 +NFC O4 FE C1 90.0 5.0 +NFC C3 FE C1 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFC chir_01 FE O4 C3 C2 cross2 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFC acedrg 289 "dictionary generator" +NFC acedrg_database 12 "data source" +NFC rdkit 2019.09.1 "Chemoinformatics tool" +NFC servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NFC plan-1 C3 0.020 -NFC plan-1 FE 0.020 -NFC plan-1 O3 0.020 -NFC plan-1 H3 0.020 -NFC plan-2 C1 0.020 -NFC plan-2 FE 0.020 -NFC plan-2 O1 0.020 -NFC plan-2 H1 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NFC servalcat 0.4.62 'optimization tool' diff --git a/n/NFO.cif b/n/NFO.cif index 7fd233bc9d..881c52c5eb 100644 --- a/n/NFO.cif +++ b/n/NFO.cif @@ -7,29 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFO NFO 'NI-FE OXIDIZED ACTIVE CENTER ' NON-POLYMER 11 9 . +NFO NFO "NI-FE OXIDIZED ACTIVE CENTER" NON-POLYMER 7 7 . data_comp_NFO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFO O1 O O 0.000 0.000 0.000 0.000 -NFO C1 C C1 0.000 -1.143 0.281 0.268 -NFO H1 H H 0.000 -1.383 0.704 1.229 -NFO FE FE FE 0.000 -2.549 -0.027 -1.032 -NFO O4 O O2 0.000 -3.579 -0.732 0.250 -NFO NI NI NI 0.000 -5.410 0.051 0.018 -NFO C3 C C1 0.000 -1.432 0.736 -2.421 -NFO H3 H H 0.000 -0.893 1.650 -2.237 -NFO O3 O O 0.000 -1.341 0.186 -3.493 -NFO C2 C CSP 0.000 -3.954 -0.336 -2.332 -NFO N2 N NS 0.000 -4.777 -0.517 -3.093 +NFO NI NI NI NI 2.00 56.086 47.821 84.161 +NFO FE FE FE FE 7.00 55.559 49.113 85.929 +NFO C3 C3 C C -2 56.432 50.629 86.354 +NFO C2 C2 C C -1 54.017 49.840 86.505 +NFO O3 O3 O O 0 57.120 51.818 86.688 +NFO N2 N2 N NSP 0 52.945 50.344 86.904 +NFO O1 O1 O O 0 56.118 47.966 88.879 +NFO C1 C1 C C -2 55.872 48.470 87.581 +NFO O4 O4 O O -2 54.575 47.404 85.451 loop_ _chem_comp_tree.comp_id @@ -38,36 +38,47 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFO O1 n/a C1 START -NFO C1 O1 FE . -NFO H1 C1 . . -NFO FE C1 C2 . -NFO O4 FE NI . -NFO NI O4 . . -NFO C3 FE O3 . -NFO H3 C3 . . -NFO O3 C3 . . -NFO C2 FE N2 . -NFO N2 C2 . END +NFO C1 O1 FE . +NFO H1 C1 . . +NFO FE C1 C2 . +NFO O4 FE NI . +NFO NI O4 . . +NFO C3 FE O3 . +NFO H3 C3 . . +NFO O3 C3 . . +NFO C2 FE N2 . +NFO N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFO C3 C(O) +NFO C2 C(N) +NFO O3 O(C) +NFO N2 N(C) +NFO O1 O(C) +NFO C1 C(O) +NFO O4 O loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFO NI O4 single 2.035 0.020 2.035 0.020 -NFO C3 FE single 1.900 0.020 1.900 0.020 -NFO C2 FE single 1.825 0.020 1.825 0.020 -NFO FE C1 single 1.900 0.020 1.900 0.020 -NFO O4 FE single 1.870 0.020 1.870 0.020 -NFO O3 C3 double 1.220 0.020 1.220 0.020 -NFO H3 C3 single 1.082 0.013 0.975 0.010 -NFO N2 C2 triple 1.158 0.020 1.158 0.020 -NFO C1 O1 double 1.220 0.020 1.220 0.020 -NFO H1 C1 single 1.082 0.013 0.975 0.010 +NFO NI O4 SING n 2.03 0.11 2.03 0.11 +NFO FE C3 SING n 1.8 0.03 1.8 0.03 +NFO FE C2 SING n 1.8 0.03 1.8 0.03 +NFO FE C1 SING n 1.8 0.03 1.8 0.03 +NFO FE O4 SING n 2.03 0.09 2.03 0.09 +NFO C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +NFO C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFO O1 C1 DOUBLE n 1.414 0.0200 1.414 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,56 +87,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFO O1 C1 H1 123.000 3.000 -NFO O1 C1 FE 120.000 3.000 -NFO H1 C1 FE 120.000 3.000 -NFO C1 FE O4 90.000 3.000 -NFO C1 FE C3 90.000 3.000 -NFO C1 FE C2 180.000 3.000 -NFO O4 FE C3 180.000 3.000 -NFO O4 FE C2 90.000 3.000 -NFO C3 FE C2 90.000 3.000 -NFO FE O4 NI 120.000 3.000 -NFO FE C3 H3 120.000 3.000 -NFO FE C3 O3 120.000 3.000 -NFO H3 C3 O3 123.000 3.000 -NFO FE C2 N2 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFO var_1 O1 C1 FE O4 0.000 20.000 1 -NFO var_2 NI O4 FE C1 0.000 20.000 1 -NFO var_3 H3 C3 FE C1 0.000 20.000 1 -NFO var_4 N2 C2 FE C1 180.000 20.000 1 +NFO FE C3 O3 180.00 5.0 +NFO FE C2 N2 180.00 5.0 +NFO FE C1 O1 180.00 5.0 +NFO C2 FE O4 90.0 5.0 +NFO C2 FE C3 90.0 5.0 +NFO C2 FE C1 90.0 5.0 +NFO O4 FE C3 180.0 5.0 +NFO O4 FE C1 90.0 5.0 +NFO C3 FE C1 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFO chir_01 FE C1 C2 O4 cross2 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFO acedrg 289 "dictionary generator" +NFO acedrg_database 12 "data source" +NFO rdkit 2019.09.1 "Chemoinformatics tool" +NFO servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NFO plan-1 C3 0.020 -NFO plan-1 FE 0.020 -NFO plan-1 O3 0.020 -NFO plan-1 H3 0.020 -NFO plan-2 C1 0.020 -NFO plan-2 FE 0.020 -NFO plan-2 O1 0.020 -NFO plan-2 H1 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NFO servalcat 0.4.62 'optimization tool' diff --git a/n/NFS.cif b/n/NFS.cif index ff653e6a1d..6f2365df69 100644 --- a/n/NFS.cif +++ b/n/NFS.cif @@ -7,86 +7,254 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFS NFS 'FE(4)-NI(1)-S(5) CLUSTER ' NON-POLYMER 14 10 . +NFS NFS nfs NON-POLYMER 1 1 '.' data_comp_NFS +_chem_comp.id NFS +_chem_comp.name "FE(4)-NI(1)-S(5) CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 Ni S5" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2001-07-31 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 442.398 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code NFS +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code ? +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -NFS HS5 H H 0.000 0.000 0.000 0.000 -NFS S5 S ST 0.000 -0.890 0.342 0.782 -NFS FE2 FE FE 0.000 -1.010 -0.165 3.035 -NFS NI1 NI NI 0.000 -2.299 2.217 0.567 -NFS S2 S S2 0.000 -3.338 4.215 1.199 -NFS FE1 FE FE 0.000 -2.007 3.538 3.042 -NFS FE3 FE FE 0.000 -2.833 -0.610 1.028 -NFS S4 S ST 0.000 -2.843 -1.647 3.152 -NFS HS4 H H 0.000 -3.128 -2.737 3.655 -NFS FE4 FE FE 0.000 -3.608 0.634 3.205 -NFS S3 S ST 0.000 -4.252 1.080 0.968 -NFS HS3 H H 0.000 -5.368 1.182 0.453 -NFS S1 S ST 0.000 -1.908 1.629 4.281 -NFS HS1 H H 0.000 -1.847 1.658 5.512 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -NFS HS5 n/a S5 START -NFS S5 HS5 FE3 . -NFS FE2 S5 . . -NFS NI1 S5 S2 . -NFS S2 NI1 FE1 . -NFS FE1 S2 . . -NFS FE3 S5 S4 . -NFS S4 FE3 FE4 . -NFS HS4 S4 . . -NFS FE4 S4 S1 . -NFS S3 FE4 HS3 . -NFS HS3 S3 . . -NFS S1 FE4 HS1 . -NFS HS1 S1 . END -NFS NI1 S3 . ADD -NFS FE1 S1 . ADD -NFS FE2 S1 . ADD -NFS FE2 S4 . ADD -NFS FE3 S3 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +NFS NI1 NI1 NI NI 0 0 N N N N N N 55.027 12.483 47.357 NI1 NFS 1 +NFS FE1 FE1 FE FE 0 0 N N N N N N 53.526 13.832 49.327 FE1 NFS 2 +NFS FE2 FE2 FE FE 0 0 N N N N N N 54.683 10.303 50.281 FE2 NFS 3 +NFS FE3 FE3 FE FE 0 0 N N N N N N 54.626 9.610 47.622 FE3 NFS 4 +NFS FE4 FE4 FE FE 0 0 N N N N N N 52.511 10.734 48.695 FE4 NFS 5 +NFS S1 S1 S S 0 1 N N N N N N 53.012 11.955 50.511 S1 NFS 6 +NFS S2 S2 S S 0 1 N N N N N N 53.619 14.318 47.007 S2 NFS 7 +NFS S3 S3 S S 0 1 N N N N N N 53.404 11.087 46.528 S3 NFS 8 +NFS S4 S4 S S 0 1 N N N N N N 53.370 8.581 49.341 S4 NFS 9 +NFS S5 S5 S S 0 1 N N N N N N 56.161 10.821 48.580 S5 NFS 10 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFS S2 NI1 single 2.400 0.020 2.400 0.020 -NFS NI1 S3 single 2.300 0.020 2.300 0.020 -NFS NI1 S5 single 2.300 0.020 2.300 0.020 -NFS FE1 S1 single 2.135 0.020 2.135 0.020 -NFS FE1 S2 single 2.235 0.020 2.235 0.020 -NFS FE2 S1 single 2.135 0.020 2.135 0.020 -NFS FE2 S4 single 2.135 0.020 2.135 0.020 -NFS FE2 S5 single 2.135 0.020 2.135 0.020 -NFS FE3 S3 single 2.135 0.020 2.135 0.020 -NFS S4 FE3 single 2.135 0.020 2.135 0.020 -NFS FE3 S5 single 2.135 0.020 2.135 0.020 -NFS S1 FE4 single 2.135 0.020 2.135 0.020 -NFS S3 FE4 single 2.135 0.020 2.135 0.020 -NFS FE4 S4 single 2.135 0.020 2.135 0.020 -NFS HS1 S1 single 1.338 0.010 1.171 0.208 -NFS HS3 S3 single 1.338 0.010 1.171 0.208 -NFS HS4 S4 single 1.338 0.010 1.171 0.208 -NFS S5 HS5 single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +NFS NI1 S2 SING N N 1 2.17 0.02 2.17 0.02 +NFS NI1 S3 SING N N 2 2.17 0.02 2.17 0.02 +NFS NI1 S5 SING N N 3 2.17 0.02 2.17 0.02 +NFS FE1 S1 SING N N 4 2.33 0.04 2.33 0.04 +NFS FE1 S2 SING N N 5 2.33 0.04 2.33 0.04 +NFS FE2 S1 SING N N 6 2.28 0.04 2.28 0.04 +NFS FE2 S4 SING N N 7 2.28 0.04 2.28 0.04 +NFS FE2 S5 SING N N 8 2.27 0.04 2.27 0.04 +NFS FE3 S3 SING N N 9 2.28 0.04 2.28 0.04 +NFS FE3 S4 SING N N 10 2.27 0.04 2.27 0.04 +NFS FE3 S5 SING N N 11 2.27 0.04 2.27 0.04 +NFS FE4 S1 SING N N 12 2.27 0.04 2.27 0.04 +NFS FE4 S3 SING N N 13 2.28 0.04 2.28 0.04 +NFS FE4 S4 SING N N 14 2.28 0.04 2.28 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +NFS InChI InChI 1.06 InChI=1S/4Fe.Ni.5S +NFS InChIKey InChI 1.06 DHBVHUGSWMHFLY-UHFFFAOYSA-N +NFS SMILES_CANONICAL CACTVS 3.385 "[Ni]S[Fe]S[Fe]1S[Fe]S[Fe]S1" +NFS SMILES CACTVS 3.385 "[Ni]S[Fe]S[Fe]1S[Fe]S[Fe]S1" +NFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]3[S@@]4[Ni]1[S@]5[Fe]4[S]3[Fe]52 +NFS SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni]51 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +NFS 'Create component' 2001-07-31 RCSB +NFS 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +NFS NI1 Ni -0.317 -1.313 1 +NFS FE1 Fe -2.009 0.791 2 +NFS FE2 Fe 0.183 1.686 3 +NFS FE3 Fe 1.670 -0.802 4 +NFS FE4 Fe 0.418 0.422 5 +NFS S1 S -0.497 1.256 6 +NFS S2 S -1.878 -1.066 7 +NFS S3 S 0.418 -1.645 8 +NFS S4 S 1.540 1.030 9 +NFS S5 S 0.473 -0.358 10 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +NFS NI1 S2 SINGLE NONE 1 +NFS NI1 S3 SINGLE NONE 2 +NFS NI1 S5 SINGLE NONE 3 +NFS S1 FE1 SINGLE BEGINDASH 4 +NFS FE1 S2 SINGLE NONE 5 +NFS FE2 S1 SINGLE NONE 6 +NFS S4 FE2 SINGLE BEGINDASH 7 +NFS FE2 S5 SINGLE NONE 8 +NFS FE3 S3 SINGLE NONE 9 +NFS FE3 S4 SINGLE NONE 10 +NFS FE3 S5 SINGLE NONE 11 +NFS FE4 S1 SINGLE NONE 12 +NFS FE4 S3 SINGLE NONE 13 +NFS FE4 S4 SINGLE NONE 14 + +_pdbe_chem_comp_substructure.comp_id NFS +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S@]2[Fe]3[S]4[Fe]5[S]([Fe]2[S@@]53)[Ni@]14' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.Ni.5S +_pdbe_chem_comp_substructure.substructure_inchikeys DHBVHUGSWMHFLY-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +NFS NI1 S1 1 +NFS FE1 S1 1 +NFS FE2 S1 1 +NFS FE3 S1 1 +NFS FE4 S1 1 +NFS S1 S1 1 +NFS S2 S1 1 +NFS S3 S1 1 +NFS S4 S1 1 +NFS S5 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id NFS +_pdbe_chem_comp_rdkit_properties.exactmw 441.535 +_pdbe_chem_comp_rdkit_properties.amw 442.408 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 85.468 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 3.229 +_pdbe_chem_comp_rdkit_properties.CrippenMR 37.955 +_pdbe_chem_comp_rdkit_properties.chi0v 13.259 +_pdbe_chem_comp_rdkit_properties.chi1v 24.430 +_pdbe_chem_comp_rdkit_properties.chi2v 149.794 +_pdbe_chem_comp_rdkit_properties.chi3v 149.794 +_pdbe_chem_comp_rdkit_properties.chi4v 319.452 +_pdbe_chem_comp_rdkit_properties.chi0n 3.772 +_pdbe_chem_comp_rdkit_properties.chi1n 1.975 +_pdbe_chem_comp_rdkit_properties.chi2n 0.979 +_pdbe_chem_comp_rdkit_properties.chi3n 0.979 +_pdbe_chem_comp_rdkit_properties.chi4n 0.652 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.321 +_pdbe_chem_comp_rdkit_properties.kappa1 7.571 +_pdbe_chem_comp_rdkit_properties.kappa2 2.200 +_pdbe_chem_comp_rdkit_properties.kappa3 0.555 +_pdbe_chem_comp_rdkit_properties.Phi 1.665 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +NFS UniChem PDBe NFS +NFS UniChem ChEBI 177874 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +NFS NI1 -0.456 1.846 0.363 ETKDGv3 1 +NFS FE1 2.567 0.472 0.086 ETKDGv3 2 +NFS FE2 0.089 -0.933 -1.338 ETKDGv3 3 +NFS FE3 -2.102 -0.518 0.256 ETKDGv3 4 +NFS FE4 0.302 -1.206 1.400 ETKDGv3 5 +NFS S1 1.221 -0.613 -0.849 ETKDGv3 6 +NFS S2 1.338 1.925 -0.226 ETKDGv3 7 +NFS S3 -0.671 0.010 1.519 ETKDGv3 8 +NFS S4 -0.733 -1.538 -0.217 ETKDGv3 9 +NFS S5 -1.554 0.555 -0.994 ETKDGv3 10 loop_ _chem_comp_angle.comp_id @@ -95,89 +263,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFS HS5 S5 FE2 109.500 3.000 -NFS HS5 S5 NI1 109.500 3.000 -NFS HS5 S5 FE3 109.500 3.000 -NFS FE2 S5 NI1 109.500 3.000 -NFS FE2 S5 FE3 109.500 3.000 -NFS NI1 S5 FE3 109.500 3.000 -NFS S5 FE2 S1 120.000 3.000 -NFS S5 FE2 S4 90.000 3.000 -NFS S1 FE2 S4 90.000 3.000 -NFS S5 NI1 S2 144.000 3.000 -NFS S5 NI1 S3 90.000 3.000 -NFS S2 NI1 S3 90.000 3.000 -NFS NI1 S2 FE1 73.534 3.000 -NFS S2 FE1 S1 144.000 3.000 -NFS S5 FE3 S4 90.000 3.000 -NFS S5 FE3 S3 90.000 3.000 -NFS S4 FE3 S3 90.000 3.000 -NFS FE3 S4 HS4 109.500 3.000 -NFS FE3 S4 FE4 109.500 3.000 -NFS FE3 S4 FE2 109.500 3.000 -NFS HS4 S4 FE4 109.500 3.000 -NFS HS4 S4 FE2 109.500 3.000 -NFS FE4 S4 FE2 109.500 3.000 -NFS S4 FE4 S3 90.000 3.000 -NFS S4 FE4 S1 90.000 3.000 -NFS S3 FE4 S1 120.000 3.000 -NFS FE4 S3 HS3 109.500 3.000 -NFS FE4 S3 NI1 109.500 3.000 -NFS FE4 S3 FE3 109.500 3.000 -NFS NI1 S3 FE3 109.500 3.000 -NFS HS3 S3 NI1 109.500 3.000 -NFS HS3 S3 FE3 109.500 3.000 -NFS FE4 S1 HS1 109.500 3.000 -NFS FE4 S1 FE1 109.500 3.000 -NFS FE4 S1 FE2 109.500 3.000 -NFS FE1 S1 FE2 109.500 3.000 -NFS HS1 S1 FE1 109.500 3.000 -NFS HS1 S1 FE2 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFS var_1 FE3 S5 FE2 S4 0.000 20.000 1 -NFS var_2 FE1 S1 FE2 S5 0.000 20.000 1 -NFS var_3 FE3 S4 FE2 S5 0.000 20.000 1 -NFS var_4 FE2 S5 NI1 S2 0.000 20.000 1 -NFS var_5 FE4 S3 NI1 S5 0.000 20.000 1 -NFS var_6 FE1 S2 NI1 S5 0.000 20.000 1 -NFS var_7 NI1 S2 FE1 S1 0.000 20.000 1 -NFS var_8 FE2 S1 FE1 S2 0.000 20.000 1 -NFS var_9 HS5 S5 FE3 S4 175.000 20.000 1 -NFS var_10 S5 FE3 S3 FE4 -90.000 20.000 1 -NFS var_11 S5 FE3 S4 FE4 90.000 20.000 1 -NFS var_12 FE3 S4 FE4 S3 0.000 20.000 1 -NFS var_13 FE3 S3 FE4 S4 0.000 20.000 1 -NFS var_14 HS1 S1 FE4 S4 0.000 20.000 1 +NFS S2 FE1 S1 120.001 5.0 +NFS S4 FE2 S1 109.495 7.609 +NFS S4 FE2 S5 109.495 7.609 +NFS S1 FE2 S5 109.495 7.609 +NFS S3 FE3 S4 109.495 7.609 +NFS S3 FE3 S5 109.495 7.609 +NFS S4 FE3 S5 109.495 7.609 +NFS S3 FE4 S4 109.495 7.609 +NFS S3 FE4 S1 109.495 7.609 +NFS S4 FE4 S1 109.495 7.609 +NFS S2 NI1 S3 90.018 4.168 +NFS S2 NI1 S5 180.0 3.292 +NFS S3 NI1 S5 90.018 4.168 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -NFS chir_01 S1 FE1 FE2 FE4 positiv . . . . . -NFS chir_02 S3 NI1 FE3 FE4 negativ . . . . . -NFS chir_03 S4 FE2 FE3 FE4 positiv . . . . . -NFS chir_04 S5 NI1 FE2 FE3 negativ . . . . . -NFS chir_05 NI1 S3 . S5 cross5 . S2 . . . -NFS chir_06 FE1 . . S2 cross5 . S1 . . . -NFS chir_07 FE2 S4 . S5 cross3 S1 . . . . -NFS chir_08 FE3 S5 S4 S3 both . . . . . -NFS chir_09 FE4 S4 . S3 cross3 S1 . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NFS servalcat 0.4.62 'optimization tool' diff --git a/n/NFU.cif b/n/NFU.cif index fbd912ac94..92b89ebbbf 100644 --- a/n/NFU.cif +++ b/n/NFU.cif @@ -7,27 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFU NFU 'formyl[bis(hydrocyanato-1kappaC)]iro' NON-POLYMER 9 8 . +NFU NFU formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni) NON-POLYMER 7 6 . data_comp_NFU + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFU O3 O O 0.000 0.576 -2.220 -1.643 -NFU C3 C C1 0.000 0.915 -1.061 -1.622 -NFU H3 H H 0.000 1.457 -0.642 -2.456 -NFU FE FE FE 0.000 0.486 0.047 -0.088 -NFU NI NI NI 0.000 -2.134 0.143 0.222 -NFU C1 C CSP 0.000 1.169 1.839 -0.374 -NFU N1 N NS 0.000 1.570 2.889 -0.541 -NFU C2 C CSP 0.000 1.298 -0.709 1.503 -NFU N2 N NS 0.000 1.774 -1.152 2.435 +NFU FE FE FE FE 3.00 4.177 2.153 7.456 +NFU NI NI NI NI 0.00 3.756 1.858 9.389 +NFU C1 C1 C C -1 5.033 2.109 5.907 +NFU N1 N1 N NSP 0 5.616 2.091 4.795 +NFU C2 C2 C C -1 3.292 3.592 6.928 +NFU N2 N2 N NSP 0 2.681 4.623 6.574 +NFU C3 C3 C CSP -1 2.898 1.112 6.806 +NFU O3 O3 O O 0 1.775 0.817 7.295 +NFU H3 H3 H H 0 2.835 0.659 5.985 loop_ _chem_comp_tree.comp_id @@ -36,32 +38,46 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFU O3 n/a C3 START -NFU C3 O3 FE . -NFU H3 C3 . . -NFU FE C3 C2 . -NFU NI FE . . -NFU C1 FE N1 . -NFU N1 C1 . . -NFU C2 FE N2 . -NFU N2 C2 . END +NFU C3 O3 FE . +NFU H3 C3 . . +NFU FE C3 C2 . +NFU NI FE . . +NFU C1 FE N1 . +NFU N1 C1 . . +NFU C2 FE N2 . +NFU N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFU C1 C(N) +NFU N1 N(C) +NFU C2 C(N) +NFU N2 N(C) +NFU C3 C(H)(O) +NFU O3 O(CH) +NFU H3 H(CO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFU NI FE metal 2.635 0.040 2.635 0.040 -NFU C1 FE metal 1.825 0.020 1.825 0.020 -NFU C2 FE metal 1.825 0.020 1.825 0.020 -NFU FE C3 metal 1.900 0.020 1.900 0.020 -NFU N1 C1 triple 1.158 0.020 1.158 0.020 -NFU N2 C2 triple 1.158 0.020 1.158 0.020 -NFU C3 O3 double 1.220 0.020 1.220 0.020 -NFU H3 C3 single 1.082 0.013 0.975 0.010 +NFU FE NI SING n 2.0 0.01 2.0 0.01 +NFU FE NI SING n 2.0 0.01 2.0 0.01 +NFU C1 FE SING n 1.77 0.03 1.77 0.03 +NFU C2 FE SING n 1.77 0.03 1.77 0.03 +NFU C3 FE SING n 1.77 0.03 1.77 0.03 +NFU C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFU C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFU C3 O3 DOUBLE n 1.252 0.0167 1.252 0.0167 +NFU C3 H3 SINGLE n 1.044 0.0220 0.936 0.0100 loop_ _chem_comp_angle.comp_id @@ -70,48 +86,28 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFU O3 C3 H3 123.000 3.000 -NFU O3 C3 FE 120.000 3.000 -NFU H3 C3 FE 120.000 3.000 -NFU C3 FE NI 113.000 9.999 -NFU C3 FE C1 90.000 3.000 -NFU C3 FE C2 90.000 3.000 -NFU NI FE C1 148.000 9.999 -NFU NI FE C2 110.000 9.999 -NFU C1 FE C2 90.000 3.000 -NFU FE C1 N1 180.000 3.000 -NFU FE C2 N2 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFU var_1 O3 C3 FE C2 59.959 20.000 3 -NFU var_2 C3 FE C1 N1 -103.463 20.000 3 -NFU var_3 C3 FE C2 N2 40.861 20.000 3 +NFU FE C1 N1 180.00 5.0 +NFU FE C2 N2 180.00 5.0 +NFU FE C3 O3 180.00 5.0 +NFU FE C3 H3 180.00 5.0 +NFU O3 C3 H3 118.037 3.00 +NFU C1 FE C2 90.0 5.0 +NFU C1 FE C3 90.0 5.0 +NFU C2 FE C3 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFU chir_01 FE C3 NI C1 both +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFU acedrg 287 "dictionary generator" +NFU acedrg_database 12 "data source" +NFU rdkit 2019.09.1 "Chemoinformatics tool" +NFU servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NFU plan-1 C3 0.020 -NFU plan-1 FE 0.020 -NFU plan-1 O3 0.020 -NFU plan-1 H3 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NFU servalcat 0.4.62 'optimization tool' diff --git a/n/NFV.cif b/n/NFV.cif index 9b74315407..260fe8664e 100644 --- a/n/NFV.cif +++ b/n/NFV.cif @@ -7,27 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFV NFV 'NI-FE OXIDIZED ACTIVE CENTER ' NON-POLYMER 9 9 . +NFV NFV "NI-FE OXIDIZED ACTIVE CENTER" NON-POLYMER 7 7 . data_comp_NFV + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFV N3 N NS 0.000 0.000 0.000 0.000 -NFV C3 C CSP 0.000 -1.129 0.030 0.122 -NFV FE FE FE 0.000 -3.057 0.082 0.330 -NFV O4 O O2 0.000 -3.483 -0.248 2.037 -NFV NI NI NI 0.000 -2.865 -2.036 2.700 -NFV C1 C CSP 0.000 -3.714 1.838 -0.171 -NFV O1 O O 0.000 -3.530 2.255 -1.290 -NFV C2 C CSP 0.000 -3.867 -1.261 -0.810 -NFV N2 N NS 0.000 -4.343 -2.048 -1.478 +NFV FE FE FE FE 6.00 -30.898 -23.404 -50.493 +NFV NI NI NI NI 2.00 -33.325 -21.767 -50.102 +NFV C1 C1 C C -2 -29.446 -23.350 -51.537 +NFV O1 O1 O O 0 -28.453 -23.294 -52.246 +NFV C2 C2 C C -1 -30.292 -24.904 -49.727 +NFV N2 N2 N NSP 0 -29.870 -25.952 -49.191 +NFV C3 C3 C C -1 -31.750 -24.380 -51.728 +NFV N3 N3 N NSP 0 -32.347 -25.063 -52.588 +NFV O4 O4 O O -2 -32.546 -23.466 -49.308 loop_ _chem_comp_tree.comp_id @@ -36,32 +38,45 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFV N3 n/a C3 START -NFV C3 N3 FE . -NFV FE C3 C2 . -NFV O4 FE NI . -NFV NI O4 . . -NFV C1 FE O1 . -NFV O1 C1 . . -NFV C2 FE N2 . -NFV N2 C2 . END +NFV C3 N3 FE . +NFV FE C3 C2 . +NFV O4 FE NI . +NFV NI O4 . . +NFV C1 FE O1 . +NFV O1 C1 . . +NFV C2 FE N2 . +NFV N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFV C1 C(O) +NFV O1 O(C) +NFV C2 C(N) +NFV N2 N(C) +NFV C3 C(N) +NFV N3 N(C) +NFV O4 O loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFV C2 FE single 1.825 0.020 1.825 0.020 -NFV O4 FE single 1.870 0.020 1.870 0.020 -NFV C1 FE single 1.825 0.020 1.825 0.020 -NFV O1 C1 triple 1.130 0.020 1.130 0.020 -NFV N2 C2 triple 1.158 0.020 1.158 0.020 -NFV FE C3 single 1.825 0.020 1.825 0.020 -NFV C3 N3 triple 1.158 0.020 1.158 0.020 -NFV NI O4 single 2.035 0.020 2.035 0.020 +NFV FE C2 SING n 1.79 0.03 1.79 0.03 +NFV FE O4 SING n 2.03 0.09 2.03 0.09 +NFV C1 FE SING n 1.79 0.03 1.79 0.03 +NFV C3 FE SING n 1.79 0.03 1.79 0.03 +NFV O4 NI SING n 2.03 0.11 2.03 0.11 +NFV C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFV C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFV C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ _chem_comp_angle.comp_id @@ -70,38 +85,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFV N3 C3 FE 180.000 3.000 -NFV C3 FE O4 90.000 3.000 -NFV C3 FE C1 90.000 3.000 -NFV C3 FE C2 90.000 3.000 -NFV O4 FE C1 90.000 3.000 -NFV O4 FE C2 90.000 3.000 -NFV C1 FE C2 90.000 3.000 -NFV FE O4 NI 120.000 3.000 -NFV FE C1 O1 180.000 3.000 -NFV FE C2 N2 180.000 3.000 +NFV FE C2 N2 180.00 5.0 +NFV FE C1 O1 180.00 5.0 +NFV FE C3 N3 180.00 5.0 +NFV C2 FE C3 90.0 5.0 +NFV C2 FE O4 90.0 5.0 +NFV C2 FE C1 90.0 5.0 +NFV C3 FE O4 90.0 5.0 +NFV C3 FE C1 90.0 5.0 +NFV O4 FE C1 180.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFV var_1 N3 C3 FE C2 67.127 20.000 1 -NFV var_2 C3 FE O4 NI -59.997 20.000 1 -NFV var_3 C3 FE C1 O1 59.963 20.000 1 -NFV var_4 C3 FE C2 N2 -141.510 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFV acedrg 288 "dictionary generator" +NFV acedrg_database 12 "data source" +NFV rdkit 2019.09.1 "Chemoinformatics tool" +NFV servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFV chir_01 FE C3 O4 C1 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NFV servalcat 0.4.62 'optimization tool' diff --git a/n/NMQ.cif b/n/NMQ.cif index ba6a113e04..dbb51cfc04 100644 --- a/n/NMQ.cif +++ b/n/NMQ.cif @@ -7,55 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NMQ NMQ 'N-METHYL O-NITROPHENYL AMINOETHYLDIP' NON-POLYMER 37 26 . +NMQ NMQ "N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 36 25 . data_comp_NMQ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NMQ O2B O O 0.000 0.000 0.000 0.000 -NMQ N2 N N 1.000 0.494 -1.102 0.158 -NMQ O2A O O -1.000 0.897 -1.437 1.256 -NMQ C2 C CR6 0.000 0.593 -1.945 -0.877 -NMQ C3 C CR16 0.000 1.162 -3.221 -0.702 -NMQ H3 H H 0.000 1.523 -3.524 0.273 -NMQ C4 C CR16 0.000 1.259 -4.074 -1.761 -NMQ H4 H H 0.000 1.701 -5.053 -1.622 -NMQ C5 C CR16 0.000 0.795 -3.699 -3.016 -NMQ H5 H H 0.000 0.879 -4.389 -3.847 -NMQ C6 C CR16 0.000 0.229 -2.458 -3.215 -NMQ H6 H H 0.000 -0.128 -2.176 -4.198 -NMQ C1 C CR6 0.000 0.117 -1.567 -2.154 -NMQ NA3 N NT 0.000 -0.450 -0.322 -2.347 -NMQ CA3 C CH3 0.000 0.277 0.306 -3.458 -NMQ HA33 H H 0.000 0.177 -0.290 -4.327 -NMQ HA32 H H 0.000 -0.122 1.269 -3.642 -NMQ HA31 H H 0.000 1.302 0.392 -3.205 -NMQ CA2 C CH2 0.000 -1.823 -0.550 -2.818 -NMQ HA21 H H 0.000 -1.837 -1.406 -3.496 -NMQ HA22 H H 0.000 -2.179 0.337 -3.345 -NMQ CA1 C CH2 0.000 -2.732 -0.833 -1.620 -NMQ HA11 H H 0.000 -2.318 -1.658 -1.037 -NMQ HA12 H H 0.000 -3.728 -1.103 -1.976 -NMQ OE2 O O2 0.000 -2.817 0.335 -0.801 -NMQ PA P P 0.000 -3.783 -0.032 0.434 -NMQ OA1 O OP -0.500 -3.206 -1.167 1.193 -NMQ OA2 O OP -0.500 -5.120 -0.412 -0.083 -NMQ OA3 O O2 0.000 -3.925 1.245 1.402 -NMQ PB P P 0.000 -4.900 0.809 2.607 -NMQ OB1 O OP -0.500 -4.304 -0.339 3.333 -NMQ OB2 O OP -0.500 -6.220 0.417 2.058 -NMQ OB3 O O2 0.000 -5.087 2.047 3.620 -NMQ BE BE BE -1.000 -5.964 1.597 4.670 -NMQ F1 F F 0.000 -6.165 2.628 5.580 -NMQ F2 F F 0.000 -7.184 1.218 4.123 -NMQ F3 F F 0.000 -5.389 0.510 5.319 +NMQ BE BE BE BE 4.00 33.739 57.966 22.623 +NMQ F1 F1 F F -1 32.661 56.887 22.908 +NMQ F2 F2 F F -1 33.122 59.102 21.767 +NMQ F3 F3 F F -1 34.234 58.555 23.968 +NMQ PB PB P P 0 34.553 56.631 20.550 +NMQ OB1 OB1 O O 0 33.886 55.292 20.796 +NMQ OB2 OB2 O OP -1 33.722 57.543 19.669 +NMQ OB3 OB3 O OP -1 35.004 57.304 21.832 +NMQ OA3 OA3 O O2 0 35.904 56.312 19.715 +NMQ PA PA P P 0 36.930 57.250 18.920 +NMQ OA1 OA1 O OP -1 37.163 56.678 17.569 +NMQ OA2 OA2 O O 0 36.474 58.658 19.033 +NMQ OE2 OE2 O O2 0 38.246 57.045 19.797 +NMQ NA3 NA3 N NH0 0 41.060 55.873 19.832 +NMQ CA2 CA2 C CH2 0 40.483 56.848 18.898 +NMQ CA1 CA1 C CH2 0 39.441 57.770 19.509 +NMQ C1 C1 C CR6 0 42.073 56.241 20.753 +NMQ C6 C6 C CR16 0 43.412 56.384 20.337 +NMQ C5 C5 C CR16 0 44.413 56.741 21.215 +NMQ C4 C4 C CR16 0 44.125 56.967 22.541 +NMQ C3 C3 C CR16 0 42.834 56.838 22.999 +NMQ C2 C2 C CR6 0 41.807 56.482 22.130 +NMQ N2 N2 N NH0 1 40.477 56.370 22.712 +NMQ O2A O2A O OC -1 40.077 55.263 23.041 +NMQ O2B O2B O O 0 39.823 57.389 22.876 +NMQ CA3 CA3 C CH3 0 40.621 54.481 19.769 +NMQ HA21 HA21 H H 0 40.078 56.380 18.139 +NMQ HA22 HA22 H H 0 41.208 57.399 18.541 +NMQ HA11 HA11 H H 0 39.795 58.163 20.338 +NMQ HA12 HA12 H H 0 39.244 58.505 18.883 +NMQ H6 H6 H H 0 43.624 56.233 19.428 +NMQ H5 H5 H H 0 45.298 56.829 20.902 +NMQ H4 H4 H H 0 44.813 57.211 23.139 +NMQ H3 H3 H H 0 42.639 56.995 23.910 +NMQ HA31 HA31 H H 0 39.739 54.417 19.361 +NMQ HA32 HA32 H H 0 40.580 54.110 20.667 +NMQ HA33 HA33 H H 0 41.255 53.964 19.242 loop_ _chem_comp_tree.comp_id @@ -63,91 +65,133 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NMQ O2B n/a N2 START -NMQ N2 O2B C2 . -NMQ O2A N2 . . -NMQ C2 N2 C1 . -NMQ C3 C2 C4 . -NMQ H3 C3 . . -NMQ C4 C3 C5 . -NMQ H4 C4 . . -NMQ C5 C4 C6 . -NMQ H5 C5 . . -NMQ C6 C5 H6 . -NMQ H6 C6 . . -NMQ C1 C2 NA3 . -NMQ NA3 C1 CA2 . -NMQ CA3 NA3 HA31 . -NMQ HA33 CA3 . . -NMQ HA32 CA3 . . -NMQ HA31 CA3 . . -NMQ CA2 NA3 CA1 . -NMQ HA21 CA2 . . -NMQ HA22 CA2 . . -NMQ CA1 CA2 OE2 . -NMQ HA11 CA1 . . -NMQ HA12 CA1 . . -NMQ OE2 CA1 PA . -NMQ PA OE2 OA3 . -NMQ OA1 PA . . -NMQ OA2 PA . . -NMQ OA3 PA PB . -NMQ PB OA3 OB3 . -NMQ OB1 PB . . -NMQ OB2 PB . . -NMQ OB3 PB BE . -NMQ BE OB3 F3 . -NMQ F1 BE . . -NMQ F2 BE . . -NMQ F3 BE . END -NMQ C1 C6 . ADD +NMQ O2B n/a N2 START +NMQ N2 O2B C2 . +NMQ O2A N2 . . +NMQ C2 N2 C1 . +NMQ C3 C2 C4 . +NMQ H3 C3 . . +NMQ C4 C3 C5 . +NMQ H4 C4 . . +NMQ C5 C4 C6 . +NMQ H5 C5 . . +NMQ C6 C5 H6 . +NMQ H6 C6 . . +NMQ C1 C2 NA3 . +NMQ NA3 C1 CA2 . +NMQ CA3 NA3 HA31 . +NMQ HA33 CA3 . . +NMQ HA32 CA3 . . +NMQ HA31 CA3 . . +NMQ CA2 NA3 CA1 . +NMQ HA21 CA2 . . +NMQ HA22 CA2 . . +NMQ CA1 CA2 OE2 . +NMQ HA11 CA1 . . +NMQ HA12 CA1 . . +NMQ OE2 CA1 PA . +NMQ PA OE2 OA3 . +NMQ OA1 PA . . +NMQ OA2 PA . . +NMQ OA3 PA PB . +NMQ PB OA3 OB3 . +NMQ OB1 PB . . +NMQ OB2 PB . . +NMQ OB3 PB BE . +NMQ BE OB3 F3 . +NMQ F1 BE . . +NMQ F2 BE . . +NMQ F3 BE . END +NMQ C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NMQ F1 F +NMQ F2 F +NMQ F3 F +NMQ PB P(OP)(O)3 +NMQ OB1 O(PO3) +NMQ OB2 O(PO3) +NMQ OB3 O(PO3) +NMQ OA3 O(PO3)2 +NMQ PA P(OC)(OP)(O)2 +NMQ OA1 O(PO3) +NMQ OA2 O(PO3) +NMQ OE2 O(CCHH)(PO3) +NMQ NA3 N(C[6a]C[6a]2)(CCHH)(CH3) +NMQ CA2 C(NC[6a]C)(CHHO)(H)2 +NMQ CA1 C(CHHN)(OP)(H)2 +NMQ C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCC){1|C<3>,2|H<1>} +NMQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NMQ C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +NMQ C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +NMQ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +NMQ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NOO){1|C<3>,2|H<1>} +NMQ N2 N(C[6a]C[6a]2)(O)2 +NMQ O2A O(NC[6a]O) +NMQ O2B O(NC[6a]O) +NMQ CA3 C(NC[6a]C)(H)3 +NMQ HA21 H(CCHN) +NMQ HA22 H(CCHN) +NMQ HA11 H(CCHO) +NMQ HA12 H(CCHO) +NMQ H6 H(C[6a]C[6a]2) +NMQ H5 H(C[6a]C[6a]2) +NMQ H4 H(C[6a]C[6a]2) +NMQ H3 H(C[6a]C[6a]2) +NMQ HA31 H(CHHN) +NMQ HA32 H(CHHN) +NMQ HA33 H(CHHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NMQ F1 BE single 1.765 0.020 1.765 0.020 -NMQ F2 BE single 1.765 0.020 1.765 0.020 -NMQ F3 BE single 1.765 0.020 1.765 0.020 -NMQ BE OB3 single 1.750 0.020 1.750 0.020 -NMQ OB1 PB deloc 1.510 0.020 1.510 0.020 -NMQ OB2 PB deloc 1.510 0.020 1.510 0.020 -NMQ OB3 PB single 1.610 0.020 1.610 0.020 -NMQ PB OA3 single 1.610 0.020 1.610 0.020 -NMQ OA3 PA single 1.610 0.020 1.610 0.020 -NMQ OA1 PA deloc 1.510 0.020 1.510 0.020 -NMQ OA2 PA deloc 1.510 0.020 1.510 0.020 -NMQ PA OE2 single 1.610 0.020 1.610 0.020 -NMQ OE2 CA1 single 1.426 0.020 1.426 0.020 -NMQ CA2 NA3 single 1.469 0.020 1.469 0.020 -NMQ NA3 C1 single 1.405 0.020 1.405 0.020 -NMQ CA3 NA3 single 1.469 0.020 1.469 0.020 -NMQ CA1 CA2 single 1.524 0.020 1.524 0.020 -NMQ HA21 CA2 single 1.089 0.010 0.989 0.005 -NMQ HA22 CA2 single 1.089 0.010 0.989 0.005 -NMQ HA11 CA1 single 1.089 0.010 0.989 0.005 -NMQ HA12 CA1 single 1.089 0.010 0.989 0.005 -NMQ C1 C6 double 1.390 0.020 1.390 0.020 -NMQ C1 C2 single 1.487 0.020 1.487 0.020 -NMQ C6 C5 single 1.390 0.020 1.390 0.020 -NMQ H6 C6 single 1.082 0.013 0.975 0.010 -NMQ C5 C4 double 1.390 0.020 1.390 0.020 -NMQ H5 C5 single 1.082 0.013 0.975 0.010 -NMQ C4 C3 single 1.390 0.020 1.390 0.020 -NMQ H4 C4 single 1.082 0.013 0.975 0.010 -NMQ C3 C2 double 1.390 0.020 1.390 0.020 -NMQ H3 C3 single 1.082 0.013 0.975 0.010 -NMQ C2 N2 single 1.400 0.020 1.400 0.020 -NMQ O2A N2 single 1.400 0.020 1.400 0.020 -NMQ N2 O2B double 1.220 0.020 1.220 0.020 -NMQ HA31 CA3 single 1.089 0.010 0.989 0.005 -NMQ HA32 CA3 single 1.089 0.010 0.989 0.005 -NMQ HA33 CA3 single 1.089 0.010 0.989 0.005 +NMQ BE F1 SING n 1.55 0.03 1.55 0.03 +NMQ BE F2 SING n 1.55 0.03 1.55 0.03 +NMQ BE F3 SING n 1.55 0.03 1.55 0.03 +NMQ BE OB3 SING n 1.63 0.03 1.63 0.03 +NMQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +NMQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +NMQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +NMQ PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +NMQ OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +NMQ PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +NMQ PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +NMQ PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +NMQ OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +NMQ NA3 CA2 SINGLE n 1.461 0.0100 1.461 0.0100 +NMQ NA3 C1 SINGLE n 1.402 0.0200 1.402 0.0200 +NMQ NA3 CA3 SINGLE n 1.454 0.0100 1.454 0.0100 +NMQ CA2 CA1 SINGLE n 1.518 0.0133 1.518 0.0133 +NMQ C1 C6 DOUBLE y 1.403 0.0139 1.403 0.0139 +NMQ C1 C2 SINGLE y 1.407 0.0170 1.407 0.0170 +NMQ C6 C5 SINGLE y 1.380 0.0132 1.380 0.0132 +NMQ C5 C4 DOUBLE y 1.383 0.0151 1.383 0.0151 +NMQ C4 C3 SINGLE y 1.380 0.0132 1.380 0.0132 +NMQ C3 C2 DOUBLE y 1.389 0.0144 1.389 0.0144 +NMQ C2 N2 SINGLE n 1.452 0.0174 1.452 0.0174 +NMQ N2 O2A SINGLE n 1.222 0.0124 1.222 0.0124 +NMQ N2 O2B DOUBLE n 1.222 0.0124 1.222 0.0124 +NMQ CA2 HA21 SINGLE n 1.092 0.0100 0.978 0.0140 +NMQ CA2 HA22 SINGLE n 1.092 0.0100 0.978 0.0140 +NMQ CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +NMQ CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +NMQ C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +NMQ C5 H5 SINGLE n 1.085 0.0150 0.943 0.0182 +NMQ C4 H4 SINGLE n 1.085 0.0150 0.943 0.0182 +NMQ C3 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +NMQ CA3 HA31 SINGLE n 1.092 0.0100 0.973 0.0189 +NMQ CA3 HA32 SINGLE n 1.092 0.0100 0.973 0.0189 +NMQ CA3 HA33 SINGLE n 1.092 0.0100 0.973 0.0189 loop_ _chem_comp_angle.comp_id @@ -156,69 +200,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NMQ O2B N2 O2A 120.000 3.000 -NMQ O2B N2 C2 120.000 3.000 -NMQ O2A N2 C2 120.000 3.000 -NMQ N2 C2 C3 120.000 3.000 -NMQ N2 C2 C1 120.000 3.000 -NMQ C3 C2 C1 120.000 3.000 -NMQ C2 C3 H3 120.000 3.000 -NMQ C2 C3 C4 120.000 3.000 -NMQ H3 C3 C4 120.000 3.000 -NMQ C3 C4 H4 120.000 3.000 -NMQ C3 C4 C5 120.000 3.000 -NMQ H4 C4 C5 120.000 3.000 -NMQ C4 C5 H5 120.000 3.000 -NMQ C4 C5 C6 120.000 3.000 -NMQ H5 C5 C6 120.000 3.000 -NMQ C5 C6 H6 120.000 3.000 -NMQ C5 C6 C1 120.000 3.000 -NMQ H6 C6 C1 120.000 3.000 -NMQ C2 C1 NA3 120.000 3.000 -NMQ C2 C1 C6 120.000 3.000 -NMQ NA3 C1 C6 120.000 3.000 -NMQ C1 NA3 CA3 109.500 3.000 -NMQ C1 NA3 CA2 109.500 3.000 -NMQ CA3 NA3 CA2 109.470 3.000 -NMQ NA3 CA3 HA33 109.470 3.000 -NMQ NA3 CA3 HA32 109.470 3.000 -NMQ NA3 CA3 HA31 109.470 3.000 -NMQ HA33 CA3 HA32 109.470 3.000 -NMQ HA33 CA3 HA31 109.470 3.000 -NMQ HA32 CA3 HA31 109.470 3.000 -NMQ NA3 CA2 HA21 109.470 3.000 -NMQ NA3 CA2 HA22 109.470 3.000 -NMQ NA3 CA2 CA1 109.470 3.000 -NMQ HA21 CA2 HA22 107.900 3.000 -NMQ HA21 CA2 CA1 109.470 3.000 -NMQ HA22 CA2 CA1 109.470 3.000 -NMQ CA2 CA1 HA11 109.470 3.000 -NMQ CA2 CA1 HA12 109.470 3.000 -NMQ CA2 CA1 OE2 109.470 3.000 -NMQ HA11 CA1 HA12 107.900 3.000 -NMQ HA11 CA1 OE2 109.470 3.000 -NMQ HA12 CA1 OE2 109.470 3.000 -NMQ CA1 OE2 PA 120.500 3.000 -NMQ OE2 PA OA1 108.200 3.000 -NMQ OE2 PA OA2 108.200 3.000 -NMQ OE2 PA OA3 102.600 3.000 -NMQ OA1 PA OA2 119.900 3.000 -NMQ OA1 PA OA3 108.200 3.000 -NMQ OA2 PA OA3 108.200 3.000 -NMQ PA OA3 PB 120.500 3.000 -NMQ OA3 PB OB1 108.200 3.000 -NMQ OA3 PB OB2 108.200 3.000 -NMQ OA3 PB OB3 102.600 3.000 -NMQ OB1 PB OB2 119.900 3.000 -NMQ OB1 PB OB3 108.200 3.000 -NMQ OB2 PB OB3 108.200 3.000 -NMQ PB OB3 BE 120.000 3.000 -NMQ OB3 BE F1 120.000 3.000 -NMQ OB3 BE F2 120.000 3.000 -NMQ OB3 BE F3 120.000 3.000 -NMQ F1 BE F2 120.000 3.000 -NMQ F1 BE F3 120.000 3.000 -NMQ F2 BE F3 120.000 3.000 +NMQ BE OB3 PB 109.47 5.0 +NMQ OB1 PB OB2 112.609 3.00 +NMQ OB1 PB OB3 112.609 3.00 +NMQ OB1 PB OA3 106.004 3.00 +NMQ OB2 PB OB3 112.609 3.00 +NMQ OB2 PB OA3 106.004 3.00 +NMQ OB3 PB OA3 106.004 3.00 +NMQ PB OA3 PA 132.613 3.00 +NMQ OA3 PA OA1 109.053 3.00 +NMQ OA3 PA OA2 109.053 3.00 +NMQ OA3 PA OE2 100.260 3.00 +NMQ OA1 PA OA2 118.805 3.00 +NMQ OA1 PA OE2 108.662 3.00 +NMQ OA2 PA OE2 108.662 3.00 +NMQ PA OE2 CA1 119.008 2.40 +NMQ CA2 NA3 C1 121.803 1.71 +NMQ CA2 NA3 CA3 117.452 1.50 +NMQ C1 NA3 CA3 120.745 3.00 +NMQ NA3 CA2 CA1 113.232 2.34 +NMQ NA3 CA2 HA21 109.077 1.50 +NMQ NA3 CA2 HA22 109.077 1.50 +NMQ CA1 CA2 HA21 108.966 1.50 +NMQ CA1 CA2 HA22 108.966 1.50 +NMQ HA21 CA2 HA22 107.750 1.50 +NMQ OE2 CA1 CA2 109.008 3.00 +NMQ OE2 CA1 HA11 109.451 1.50 +NMQ OE2 CA1 HA12 109.451 1.50 +NMQ CA2 CA1 HA11 109.569 1.50 +NMQ CA2 CA1 HA12 109.569 1.50 +NMQ HA11 CA1 HA12 108.575 3.00 +NMQ NA3 C1 C6 121.964 1.50 +NMQ NA3 C1 C2 122.020 3.00 +NMQ C6 C1 C2 116.016 2.08 +NMQ C1 C6 C5 121.464 1.50 +NMQ C1 C6 H6 118.954 1.50 +NMQ C5 C6 H6 119.582 1.50 +NMQ C6 C5 C4 121.028 1.50 +NMQ C6 C5 H5 119.335 1.50 +NMQ C4 C5 H5 119.638 1.50 +NMQ C5 C4 C3 121.028 1.50 +NMQ C5 C4 H4 119.638 1.50 +NMQ C3 C4 H4 119.335 1.50 +NMQ C4 C3 C2 120.750 1.50 +NMQ C4 C3 H3 119.825 1.50 +NMQ C2 C3 H3 119.425 1.50 +NMQ C1 C2 C3 119.715 3.00 +NMQ C1 C2 N2 122.766 1.50 +NMQ C3 C2 N2 117.519 1.50 +NMQ C2 N2 O2A 118.450 1.50 +NMQ C2 N2 O2B 118.450 1.50 +NMQ O2A N2 O2B 123.101 1.50 +NMQ NA3 CA3 HA31 109.649 1.50 +NMQ NA3 CA3 HA32 109.649 1.50 +NMQ NA3 CA3 HA33 109.649 1.50 +NMQ HA31 CA3 HA32 109.349 2.63 +NMQ HA31 CA3 HA33 109.349 2.63 +NMQ HA32 CA3 HA33 109.349 2.63 +NMQ F1 BE F2 109.471 5.0 +NMQ F1 BE F3 109.471 5.0 +NMQ F1 BE OB3 109.471 5.0 +NMQ F2 BE F3 109.471 5.0 +NMQ F2 BE OB3 109.471 5.0 +NMQ F3 BE OB3 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -230,23 +274,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NMQ var_1 O2B N2 C2 C1 -0.470 20.000 1 -NMQ CONST_1 N2 C2 C3 C4 180.000 0.000 0 -NMQ CONST_2 C2 C3 C4 C5 0.000 0.000 0 -NMQ CONST_3 C3 C4 C5 C6 0.000 0.000 0 -NMQ CONST_4 C4 C5 C6 C1 0.000 0.000 0 -NMQ CONST_5 N2 C2 C1 NA3 0.000 0.000 0 -NMQ CONST_6 C2 C1 C6 C5 0.000 0.000 0 -NMQ var_2 C2 C1 NA3 CA2 -120.247 20.000 1 -NMQ var_3 C1 NA3 CA3 HA31 -59.848 20.000 1 -NMQ var_4 C1 NA3 CA2 CA1 81.849 20.000 1 -NMQ var_5 NA3 CA2 CA1 OE2 65.710 20.000 3 -NMQ var_6 CA2 CA1 OE2 PA -179.983 20.000 1 -NMQ var_7 CA1 OE2 PA OA3 -179.995 20.000 1 -NMQ var_8 OE2 PA OA3 PB 179.964 20.000 1 -NMQ var_9 PA OA3 PB OB3 -179.991 20.000 1 -NMQ var_10 OA3 PB OB3 BE 179.981 20.000 1 -NMQ var_11 PB OB3 BE F3 59.997 20.000 1 +NMQ sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 +NMQ sp2_sp3_5 CA3 NA3 CA2 CA1 -60.000 20.0 6 +NMQ sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 +NMQ sp2_sp2_24 C2 C1 NA3 CA3 180.000 5.0 2 +NMQ sp2_sp3_7 CA2 NA3 CA3 HA31 0.000 20.0 6 +NMQ sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 +NMQ const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 +NMQ const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 +NMQ const_25 C6 C1 C2 C3 0.000 0.0 1 +NMQ const_28 NA3 C1 C2 N2 0.000 0.0 1 +NMQ const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 +NMQ const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 +NMQ const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +NMQ const_12 H4 C4 C5 H5 0.000 0.0 1 +NMQ const_13 C2 C3 C4 C5 0.000 0.0 1 +NMQ const_16 H3 C3 C4 H4 0.000 0.0 1 +NMQ const_17 C1 C2 C3 C4 0.000 0.0 1 +NMQ const_20 N2 C2 C3 H3 0.000 0.0 1 +NMQ sp2_sp2_29 C1 C2 N2 O2A 180.000 5.0 2 +NMQ sp2_sp2_32 C3 C2 N2 O2B 180.000 5.0 2 +NMQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +NMQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +NMQ sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -256,27 +306,60 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NMQ chir_01 NA3 CA2 C1 CA3 negativ -NMQ chir_02 BE OB3 F1 F2 both +NMQ chir_1 PA OA3 OE2 OA1 both +NMQ chir_2 PB OA3 OB2 OB3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NMQ plan-1 C1 0.020 +NMQ plan-1 C1 0.020 +NMQ plan-1 C2 0.020 +NMQ plan-1 C3 0.020 +NMQ plan-1 C4 0.020 +NMQ plan-1 C5 0.020 +NMQ plan-1 C6 0.020 +NMQ plan-1 H3 0.020 +NMQ plan-1 H4 0.020 +NMQ plan-1 H5 0.020 +NMQ plan-1 H6 0.020 +NMQ plan-1 N2 0.020 NMQ plan-1 NA3 0.020 -NMQ plan-1 C6 0.020 -NMQ plan-1 C2 0.020 -NMQ plan-1 C5 0.020 -NMQ plan-1 C4 0.020 -NMQ plan-1 C3 0.020 -NMQ plan-1 H6 0.020 -NMQ plan-1 H5 0.020 -NMQ plan-1 H4 0.020 -NMQ plan-1 H3 0.020 -NMQ plan-1 N2 0.020 -NMQ plan-2 N2 0.020 -NMQ plan-2 C2 0.020 -NMQ plan-2 O2A 0.020 -NMQ plan-2 O2B 0.020 +NMQ plan-2 C1 0.020 +NMQ plan-2 CA2 0.020 +NMQ plan-2 CA3 0.020 +NMQ plan-2 NA3 0.020 +NMQ plan-3 C2 0.020 +NMQ plan-3 N2 0.020 +NMQ plan-3 O2A 0.020 +NMQ plan-3 O2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NMQ ring-1 C1 YES +NMQ ring-1 C6 YES +NMQ ring-1 C5 YES +NMQ ring-1 C4 YES +NMQ ring-1 C3 YES +NMQ ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NMQ acedrg 290 "dictionary generator" +NMQ acedrg_database 12 "data source" +NMQ rdkit 2019.09.1 "Chemoinformatics tool" +NMQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NMQ servalcat 0.4.62 'optimization tool' diff --git a/n/NOB.cif b/n/NOB.cif index 012b2bb24a..e6c208f914 100644 --- a/n/NOB.cif +++ b/n/NOB.cif @@ -7,29 +7,31 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NOB NOB '(dihydroxyboranyloxy-hydroxy-boranyl' NON-POLYMER 11 8 . +NOB NOB (dihydroxyboranyloxy-hydroxy-boranyl)oxylithium NON-POLYMER 10 7 . data_comp_NOB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NOB LI LI LI 0.000 0.000 0.000 0.000 -NOB OB5 O O2 0.000 -1.318 0.959 0.001 -NOB B2 B B 0.000 -2.549 0.249 0.001 -NOB OB4 O OH1 0.000 -2.549 -1.171 0.000 -NOB HOB4 H H 0.000 -1.712 -1.619 -0.001 -NOB OB2 O O2 0.000 -3.778 0.960 0.002 -NOB B1 B B 0.000 -4.927 0.125 0.002 -NOB OB3 O OH1 0.000 -6.224 0.703 -0.003 -NOB HOB3 H H 0.000 -6.974 0.121 -0.007 -NOB OB1 O OH1 0.000 -4.778 -1.287 0.001 -NOB HOB1 H H 0.000 -5.565 -1.820 0.000 +NOB LI LI LI LI 1.00 31.500 86.869 -60.447 +NOB B1 B1 B B 0 29.452 89.105 -58.779 +NOB B2 B2 B B 0 29.283 86.564 -58.907 +NOB OB1 OB1 O OH1 0 30.438 89.579 -59.585 +NOB OB2 OB2 O O 0 28.901 87.878 -59.041 +NOB OB3 OB3 O OH1 0 29.016 89.840 -57.722 +NOB OB4 OB4 O OH1 0 29.058 85.918 -57.733 +NOB OB5 OB5 O OB -1 29.882 85.922 -59.948 +NOB HOB1 HOB1 H H 0 30.722 90.345 -59.352 +NOB HOB3 HOB3 H H 0 28.399 89.458 -57.281 +NOB HOB4 HOB4 H H 0 29.325 85.112 -57.736 loop_ _chem_comp_tree.comp_id @@ -37,37 +39,53 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NOB LI n/a OB5 START -NOB OB5 LI B2 . -NOB B2 OB5 OB2 . -NOB OB4 B2 HOB4 . -NOB HOB4 OB4 . . -NOB OB2 B2 B1 . -NOB B1 OB2 OB1 . -NOB OB3 B1 HOB3 . -NOB HOB3 OB3 . . -NOB OB1 B1 HOB1 . -NOB HOB1 OB1 . END +NOB LI n/a OB5 START +NOB OB5 LI B2 . +NOB B2 OB5 OB2 . +NOB OB4 B2 HOB4 . +NOB HOB4 OB4 . . +NOB OB2 B2 B1 . +NOB B1 OB2 OB1 . +NOB OB3 B1 HOB3 . +NOB HOB3 OB3 . . +NOB OB1 B1 HOB1 . +NOB HOB1 OB1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NOB B1 B(OB)(OH)2 +NOB B2 B(OB)(OH)(O) +NOB OB1 O(BOO)(H) +NOB OB2 O(BOO)2 +NOB OB3 O(BOO)(H) +NOB OB4 O(BOO)(H) +NOB OB5 O(BOO) +NOB HOB1 H(OB) +NOB HOB3 H(OB) +NOB HOB4 H(OB) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NOB OB1 B1 single 1.535 0.020 1.535 0.020 -NOB B1 OB2 single 1.434 0.020 1.434 0.020 -NOB OB3 B1 single 1.535 0.020 1.535 0.020 -NOB OB2 B2 single 1.434 0.020 1.434 0.020 -NOB OB4 B2 single 1.535 0.020 1.535 0.020 -NOB B2 OB5 single 1.434 0.020 1.434 0.020 -NOB OB5 LI single 1.835 0.020 1.835 0.020 -NOB HOB1 OB1 single 0.970 0.012 0.967 0.020 -NOB HOB3 OB3 single 0.970 0.012 0.967 0.020 -NOB HOB4 OB4 single 0.970 0.012 0.967 0.020 +NOB OB5 LI SING n 1.94 0.2 1.94 0.2 +NOB B1 OB1 SINGLE n 1.358 0.0125 1.358 0.0125 +NOB B1 OB2 SINGLE n 1.369 0.0191 1.369 0.0191 +NOB B1 OB3 SINGLE n 1.358 0.0125 1.358 0.0125 +NOB B2 OB2 SINGLE n 1.375 0.0200 1.375 0.0200 +NOB B2 OB4 SINGLE n 1.358 0.0125 1.358 0.0125 +NOB B2 OB5 SINGLE n 1.360 0.0200 1.360 0.0200 +NOB OB1 HOB1 SINGLE n 0.966 0.0059 0.849 0.0200 +NOB OB3 HOB3 SINGLE n 0.966 0.0059 0.849 0.0200 +NOB OB4 HOB4 SINGLE n 0.966 0.0059 0.849 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,17 +94,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NOB LI OB5 B2 120.000 3.000 -NOB OB5 B2 OB4 120.000 3.000 -NOB OB5 B2 OB2 120.000 3.000 -NOB OB4 B2 OB2 120.000 3.000 -NOB B2 OB4 HOB4 120.000 3.000 -NOB B2 OB2 B1 120.000 3.000 -NOB OB2 B1 OB3 120.000 3.000 -NOB OB2 B1 OB1 120.000 3.000 -NOB OB3 B1 OB1 120.000 3.000 -NOB B1 OB3 HOB3 120.000 3.000 -NOB B1 OB1 HOB1 120.000 3.000 +NOB LI OB5 B2 109.47 5.0 +NOB OB1 B1 OB2 120.003 3.00 +NOB OB1 B1 OB3 119.995 3.00 +NOB OB2 B1 OB3 120.005 3.00 +NOB OB2 B2 OB4 119.732 3.00 +NOB OB2 B2 OB5 120.134 3.00 +NOB OB4 B2 OB5 120.134 3.00 +NOB B1 OB1 HOB1 112.489 3.00 +NOB B1 OB2 B2 136.493 3.00 +NOB B1 OB3 HOB3 112.489 3.00 +NOB B2 OB4 HOB4 112.710 3.00 loop_ _chem_comp_tor.comp_id @@ -98,9 +116,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NOB var_1 LI OB5 B2 OB2 179.984 20.000 1 -NOB var_2 OB5 B2 OB4 HOB4 -0.024 20.000 1 -NOB var_3 OB5 B2 OB2 B1 -179.989 20.000 1 -NOB var_4 B2 OB2 B1 OB1 0.042 20.000 1 -NOB var_5 OB2 B1 OB3 HOB3 179.719 20.000 1 -NOB var_6 OB2 B1 OB1 HOB1 -179.995 20.000 1 +NOB sp2_sp2_1 OB2 B1 OB1 HOB1 180.000 5.0 2 +NOB sp2_sp2_3 OB1 B1 OB2 B2 180.000 5.0 2 +NOB sp2_sp2_5 OB1 B1 OB3 HOB3 180.000 5.0 2 +NOB sp2_sp2_7 OB4 B2 OB2 B1 180.000 5.0 2 +NOB sp2_sp2_9 OB2 B2 OB4 HOB4 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NOB plan-1 B1 0.020 +NOB plan-1 OB1 0.020 +NOB plan-1 OB2 0.020 +NOB plan-1 OB3 0.020 +NOB plan-2 B2 0.020 +NOB plan-2 OB2 0.020 +NOB plan-2 OB4 0.020 +NOB plan-2 OB5 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NOB acedrg 290 "dictionary generator" +NOB acedrg_database 12 "data source" +NOB rdkit 2019.09.1 "Chemoinformatics tool" +NOB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NOB servalcat 0.4.62 'optimization tool' diff --git a/n/NOF.cif b/n/NOF.cif new file mode 100644 index 0000000000..c96927e824 --- /dev/null +++ b/n/NOF.cif @@ -0,0 +1,721 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NOF NOF . NON-POLYMER 90 45 . + +data_comp_NOF + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NOF IR1 IR1 IR IR 3.00 2.965 -24.858 14.092 +NOF N1 N1 N NRD6 0 3.785 -23.360 12.789 +NOF N3 N3 N NH1 0 12.448 -28.633 6.534 +NOF C4 C4 C CH3 0 0.181 -24.971 15.844 +NOF C5 C5 C CR5 0 2.467 -26.168 15.716 +NOF C6 C6 C CH3 0 1.857 -27.527 15.500 +NOF C7 C7 C CR5 -1 3.845 -25.801 15.811 +NOF C8 C8 C CH3 0 5.025 -26.728 15.692 +NOF C10 C10 C CH3 0 5.176 -23.584 16.178 +NOF C13 C13 C CR16 0 4.311 -25.897 10.223 +NOF C15 C15 C CR16 0 5.236 -25.309 9.422 +NOF C17 C17 C CR16 0 5.677 -22.036 11.188 +NOF C20 C20 C C 0 6.805 -23.544 7.437 +NOF C21 C21 C CH2 0 8.125 -23.075 6.854 +NOF C22 C22 C CH2 0 9.029 -24.221 6.409 +NOF C24 C24 C CH2 0 10.476 -26.264 7.050 +NOF C26 C26 C CH1 0 11.689 -28.529 7.763 +NOF C28 C28 C CH1 0 12.736 -28.947 8.829 +NOF C1 C1 C CR5 0 2.578 -23.867 16.015 +NOF C2 C2 C CH3 0 2.256 -22.424 16.305 +NOF C3 C3 C CR5 0 1.688 -24.975 15.828 +NOF C9 C9 C CR5 0 3.907 -24.374 16.002 +NOF C11 C11 C CR6 0 3.814 -25.271 11.342 +NOF C12 C12 C CR66 0 4.282 -23.960 11.669 +NOF C14 C14 C CR66 0 5.248 -23.336 10.840 +NOF C16 C16 C CR6 0 5.698 -24.040 9.661 +NOF C18 C18 C CR16 0 4.226 -22.150 13.066 +NOF C19 C19 C CR16 0 5.170 -21.451 12.305 +NOF N2 N2 N NH1 0 6.694 -23.488 8.799 +NOF O1 O1 O O 0 5.916 -24.000 6.708 +NOF C23 C23 C CH2 0 9.703 -25.028 7.529 +NOF C25 C25 C CH1 0 11.160 -27.100 8.136 +NOF S1 S1 S S2 0 12.648 -26.284 8.791 +NOF C27 C27 C CH2 0 13.055 -27.751 9.728 +NOF N4 N4 N NH1 0 13.860 -29.366 8.020 +NOF C29 C29 C CR5 0 13.683 -29.140 6.705 +NOF O2 O2 O O 0 14.509 -29.365 5.809 +NOF N5 N5 N N -1 2.856 -25.839 12.191 +NOF C30 C30 C C 0 2.090 -26.962 11.905 +NOF O3 O3 O O 0 2.327 -28.080 12.305 +NOF O4 O4 O O 0 1.064 -26.608 11.098 +NOF C31 C31 C CT 0 0.492 -27.437 9.998 +NOF C32 C32 C CH3 0 1.527 -28.200 9.167 +NOF C33 C33 C CH3 0 -0.512 -28.384 10.651 +NOF C34 C34 C CH3 0 -0.203 -26.369 9.162 +NOF CL46 CL46 CL CL -1 1.282 -23.204 13.598 +NOF H1 H1 H H 0 12.153 -28.418 5.753 +NOF H2 H2 H H 0 -0.151 -24.072 15.985 +NOF H3 H3 H H 0 -0.140 -25.537 16.565 +NOF H4 H4 H H 0 -0.158 -25.306 14.998 +NOF H5 H5 H H 0 1.307 -27.763 16.265 +NOF H6 H6 H H 0 2.550 -28.196 15.396 +NOF H7 H7 H H 0 1.308 -27.516 14.699 +NOF H8 H8 H H 0 5.746 -26.289 15.214 +NOF H9 H9 H H 0 4.774 -27.528 15.204 +NOF H10 H10 H H 0 5.332 -26.977 16.579 +NOF H11 H11 H H 0 5.037 -22.660 15.920 +NOF H12 H12 H H 0 5.879 -23.954 15.620 +NOF H13 H13 H H 0 5.455 -23.618 17.107 +NOF H14 H14 H H 0 4.017 -26.758 10.000 +NOF H15 H15 H H 0 5.545 -25.785 8.656 +NOF H16 H16 H H 0 6.307 -21.583 10.657 +NOF H17 H17 H H 0 8.602 -22.525 7.513 +NOF H18 H18 H H 0 7.937 -22.505 6.077 +NOF H19 H19 H H 0 9.732 -23.855 5.830 +NOF H20 H20 H H 0 8.496 -24.838 5.860 +NOF H21 H21 H H 0 11.161 -25.971 6.413 +NOF H22 H22 H H 0 9.853 -26.844 6.562 +NOF H23 H23 H H 0 10.942 -29.174 7.747 +NOF H24 H24 H H 0 12.403 -29.705 9.366 +NOF H25 H25 H H 0 2.561 -22.202 17.200 +NOF H26 H26 H H 0 1.300 -22.272 16.258 +NOF H27 H27 H H 0 2.702 -21.847 15.669 +NOF H28 H28 H H 0 3.895 -21.733 13.831 +NOF H29 H29 H H 0 5.446 -20.589 12.562 +NOF H30 H30 H H 0 7.281 -22.980 9.205 +NOF H31 H31 H H 0 9.013 -25.313 8.168 +NOF H32 H32 H H 0 10.318 -24.433 8.011 +NOF H33 H33 H H 0 10.512 -27.205 8.891 +NOF H34 H34 H H 0 14.014 -27.750 9.973 +NOF H35 H35 H H 0 12.518 -27.791 10.558 +NOF H36 H36 H H 0 14.584 -29.716 8.333 +NOF H37 H37 H H 0 1.084 -28.677 8.442 +NOF H38 H38 H H 0 1.995 -28.842 9.729 +NOF H39 H39 H H 0 2.173 -27.577 8.792 +NOF H40 H40 H H 0 -1.162 -27.873 11.165 +NOF H41 H41 H H 0 -0.046 -28.994 11.250 +NOF H42 H42 H H 0 -0.978 -28.899 9.967 +NOF H43 H43 H H 0 -0.668 -26.783 8.412 +NOF H44 H44 H H 0 0.456 -25.738 8.823 +NOF H45 H45 H H 0 -0.846 -25.887 9.712 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NOF N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +NOF N3 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +NOF C4 C(C[5a]C[5a]2)(H)3 +NOF C5 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C6 C(C[5a]C[5a]2)(H)3 +NOF C7 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C8 C(C[5a]C[5a]2)(H)3 +NOF C10 C(C[5a]C[5a]2)(H)3 +NOF C13 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>} +NOF C15 C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]H)(H){1|N<2>,2|C<3>} +NOF C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +NOF C20 C(NC[6a]H)(CCHH)(O) +NOF C21 C(CCHH)(CNO)(H)2 +NOF C22 C(CCHH)2(H)2 +NOF C24 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +NOF C26 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +NOF C28 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +NOF C1 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C2 C(C[5a]C[5a]2)(H)3 +NOF C3 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C9 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +NOF C11 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(NC){1|H<1>,3|C<3>} +NOF C12 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(N[6a]C[6a]){1|N<3>,2|C<3>,3|H<1>} +NOF C14 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +NOF C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(NCH){1|N<2>,2|C<3>,2|H<1>} +NOF C18 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +NOF C19 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +NOF N2 N(C[6a]C[6a,6a]C[6a])(CCO)(H) +NOF O1 O(CCN) +NOF C23 C(CC[5]HH)(CCHH)(H)2 +NOF C25 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +NOF S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +NOF C27 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +NOF N4 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +NOF C29 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +NOF O2 O(C[5]N[5]2) +NOF N5 N(C[6a]C[6a,6a]C[6a])(COO) +NOF C30 C(NC[6a])(OC)(O) +NOF O3 O(CNO) +NOF O4 O(CC3)(CNO) +NOF C31 C(CH3)3(OC) +NOF C32 C(CCCO)(H)3 +NOF C33 C(CCCO)(H)3 +NOF C34 C(CCCO)(H)3 +NOF CL46 Cl +NOF H1 H(N[5]C[5,5]C[5]) +NOF H2 H(CC[5a]HH) +NOF H3 H(CC[5a]HH) +NOF H4 H(CC[5a]HH) +NOF H5 H(CC[5a]HH) +NOF H6 H(CC[5a]HH) +NOF H7 H(CC[5a]HH) +NOF H8 H(CC[5a]HH) +NOF H9 H(CC[5a]HH) +NOF H10 H(CC[5a]HH) +NOF H11 H(CC[5a]HH) +NOF H12 H(CC[5a]HH) +NOF H13 H(CC[5a]HH) +NOF H14 H(C[6a]C[6a]2) +NOF H15 H(C[6a]C[6a]2) +NOF H16 H(C[6a]C[6a,6a]C[6a]) +NOF H17 H(CCCH) +NOF H18 H(CCCH) +NOF H19 H(CCCH) +NOF H20 H(CCCH) +NOF H21 H(CC[5]CH) +NOF H22 H(CC[5]CH) +NOF H23 H(C[5,5]C[5,5]C[5]N[5]) +NOF H24 H(C[5,5]C[5,5]C[5]N[5]) +NOF H25 H(CC[5a]HH) +NOF H26 H(CC[5a]HH) +NOF H27 H(CC[5a]HH) +NOF H28 H(C[6a]C[6a]N[6a]) +NOF H29 H(C[6a]C[6a]2) +NOF H30 H(NC[6a]C) +NOF H31 H(CCCH) +NOF H32 H(CCCH) +NOF H33 H(C[5]C[5,5]S[5]C) +NOF H34 H(C[5]C[5,5]S[5]H) +NOF H35 H(C[5]C[5,5]S[5]H) +NOF H36 H(N[5]C[5,5]C[5]) +NOF H37 H(CCHH) +NOF H38 H(CCHH) +NOF H39 H(CCHH) +NOF H40 H(CCHH) +NOF H41 H(CCHH) +NOF H42 H(CCHH) +NOF H43 H(CCHH) +NOF H44 H(CCHH) +NOF H45 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NOF N1 IR1 SING n 2.11 0.03 2.11 0.03 +NOF C5 IR1 SING n 2.15 0.01 2.15 0.01 +NOF C7 IR1 SING n 2.17 0.02 2.17 0.02 +NOF C1 IR1 SING n 2.17 0.02 2.17 0.02 +NOF C3 IR1 SING n 2.15 0.01 2.15 0.01 +NOF C9 IR1 SING n 2.18 0.02 2.18 0.02 +NOF IR1 N5 SING n 2.11 0.03 2.11 0.03 +NOF IR1 CL46 SING n 2.4 0.02 2.4 0.02 +NOF N1 C12 DOUBLE y 1.363 0.0100 1.363 0.0100 +NOF N1 C18 SINGLE y 1.313 0.0131 1.313 0.0131 +NOF N3 C26 SINGLE n 1.446 0.0100 1.446 0.0100 +NOF N3 C29 SINGLE n 1.346 0.0100 1.346 0.0100 +NOF C4 C3 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C5 C6 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C5 C7 SINGLE y 1.404 0.0200 1.404 0.0200 +NOF C5 C3 DOUBLE y 1.404 0.0200 1.404 0.0200 +NOF C7 C8 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C7 C9 SINGLE y 1.404 0.0200 1.404 0.0200 +NOF C10 C9 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C13 C15 SINGLE y 1.363 0.0200 1.363 0.0200 +NOF C13 C11 DOUBLE y 1.373 0.0100 1.373 0.0100 +NOF C15 C16 DOUBLE y 1.368 0.0111 1.368 0.0111 +NOF C17 C14 DOUBLE y 1.411 0.0100 1.411 0.0100 +NOF C17 C19 SINGLE y 1.362 0.0100 1.362 0.0100 +NOF C20 C21 SINGLE n 1.513 0.0100 1.513 0.0100 +NOF C20 N2 SINGLE n 1.352 0.0131 1.352 0.0131 +NOF C20 O1 DOUBLE n 1.234 0.0150 1.234 0.0150 +NOF C21 C22 SINGLE n 1.517 0.0200 1.517 0.0200 +NOF C22 C23 SINGLE n 1.521 0.0200 1.521 0.0200 +NOF C24 C23 SINGLE n 1.530 0.0100 1.530 0.0100 +NOF C24 C25 SINGLE n 1.519 0.0178 1.519 0.0178 +NOF C26 C28 SINGLE n 1.547 0.0194 1.547 0.0194 +NOF C26 C25 SINGLE n 1.556 0.0200 1.556 0.0200 +NOF C28 C27 SINGLE n 1.529 0.0100 1.529 0.0100 +NOF C28 N4 SINGLE n 1.447 0.0100 1.447 0.0100 +NOF C1 C2 SINGLE n 1.500 0.0100 1.500 0.0100 +NOF C1 C3 SINGLE y 1.404 0.0200 1.404 0.0200 +NOF C1 C9 DOUBLE y 1.404 0.0200 1.404 0.0200 +NOF C11 C12 SINGLE y 1.430 0.0100 1.430 0.0100 +NOF C11 N5 SINGLE n 1.395 0.0100 1.395 0.0100 +NOF C12 C14 SINGLE y 1.415 0.0100 1.415 0.0100 +NOF C14 C16 SINGLE y 1.440 0.0100 1.440 0.0100 +NOF C16 N2 SINGLE n 1.420 0.0100 1.420 0.0100 +NOF C18 C19 DOUBLE y 1.402 0.0103 1.402 0.0103 +NOF C25 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +NOF S1 C27 SINGLE n 1.787 0.0200 1.787 0.0200 +NOF N4 C29 SINGLE n 1.346 0.0100 1.346 0.0100 +NOF C29 O2 DOUBLE n 1.240 0.0100 1.240 0.0100 +NOF N5 C30 SINGLE n 1.371 0.0193 1.371 0.0193 +NOF C30 O3 DOUBLE n 1.209 0.0100 1.209 0.0100 +NOF C30 O4 SINGLE n 1.344 0.0106 1.344 0.0106 +NOF O4 C31 SINGLE n 1.477 0.0106 1.477 0.0106 +NOF C31 C32 SINGLE n 1.512 0.0126 1.512 0.0126 +NOF C31 C33 SINGLE n 1.512 0.0126 1.512 0.0126 +NOF C31 C34 SINGLE n 1.512 0.0126 1.512 0.0126 +NOF N3 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +NOF C4 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C4 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C4 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C6 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C6 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C6 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C8 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C8 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C8 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C10 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C10 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C10 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C13 H14 SINGLE n 1.085 0.0150 0.943 0.0200 +NOF C15 H15 SINGLE n 1.085 0.0150 0.954 0.0200 +NOF C17 H16 SINGLE n 1.085 0.0150 0.942 0.0160 +NOF C21 H17 SINGLE n 1.092 0.0100 0.981 0.0172 +NOF C21 H18 SINGLE n 1.092 0.0100 0.981 0.0172 +NOF C22 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +NOF C22 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +NOF C24 H21 SINGLE n 1.092 0.0100 0.980 0.0163 +NOF C24 H22 SINGLE n 1.092 0.0100 0.980 0.0163 +NOF C26 H23 SINGLE n 1.092 0.0100 0.987 0.0184 +NOF C28 H24 SINGLE n 1.092 0.0100 0.987 0.0184 +NOF C2 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C2 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C2 H27 SINGLE n 1.092 0.0100 0.971 0.0135 +NOF C18 H28 SINGLE n 1.085 0.0150 0.942 0.0200 +NOF C19 H29 SINGLE n 1.085 0.0150 0.941 0.0183 +NOF N2 H30 SINGLE n 1.013 0.0120 0.879 0.0200 +NOF C23 H31 SINGLE n 1.092 0.0100 0.982 0.0163 +NOF C23 H32 SINGLE n 1.092 0.0100 0.982 0.0163 +NOF C25 H33 SINGLE n 1.092 0.0100 1.000 0.0100 +NOF C27 H34 SINGLE n 1.092 0.0100 0.990 0.0100 +NOF C27 H35 SINGLE n 1.092 0.0100 0.990 0.0100 +NOF N4 H36 SINGLE n 1.013 0.0120 0.863 0.0172 +NOF C32 H37 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C32 H38 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C32 H39 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C33 H40 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C33 H41 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C33 H42 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C34 H43 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C34 H44 SINGLE n 1.092 0.0100 0.972 0.0176 +NOF C34 H45 SINGLE n 1.092 0.0100 0.972 0.0176 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NOF C12 N1 C18 117.071 1.50 +NOF C26 N3 C29 113.758 1.58 +NOF C26 N3 H1 124.258 3.00 +NOF C29 N3 H1 121.984 3.00 +NOF C3 C4 H2 109.590 1.50 +NOF C3 C4 H3 109.590 1.50 +NOF C3 C4 H4 109.590 1.50 +NOF H2 C4 H3 109.322 1.87 +NOF H2 C4 H4 109.322 1.87 +NOF H3 C4 H4 109.322 1.87 +NOF C6 C5 C7 126.000 3.00 +NOF C6 C5 C3 126.000 3.00 +NOF C7 C5 C3 108.000 1.50 +NOF C5 C6 H5 109.590 1.50 +NOF C5 C6 H6 109.590 1.50 +NOF C5 C6 H7 109.590 1.50 +NOF H5 C6 H6 109.322 1.87 +NOF H5 C6 H7 109.322 1.87 +NOF H6 C6 H7 109.322 1.87 +NOF C5 C7 C8 126.000 3.00 +NOF C5 C7 C9 108.000 1.50 +NOF C8 C7 C9 126.000 3.00 +NOF C7 C8 H8 109.590 1.50 +NOF C7 C8 H9 109.590 1.50 +NOF C7 C8 H10 109.590 1.50 +NOF H8 C8 H9 109.322 1.87 +NOF H8 C8 H10 109.322 1.87 +NOF H9 C8 H10 109.322 1.87 +NOF C9 C10 H11 109.590 1.50 +NOF C9 C10 H12 109.590 1.50 +NOF C9 C10 H13 109.590 1.50 +NOF H11 C10 H12 109.322 1.87 +NOF H11 C10 H13 109.322 1.87 +NOF H12 C10 H13 109.322 1.87 +NOF C15 C13 C11 120.799 1.50 +NOF C15 C13 H14 119.268 1.50 +NOF C11 C13 H14 119.933 1.50 +NOF C13 C15 C16 120.574 1.50 +NOF C13 C15 H15 119.442 1.50 +NOF C16 C15 H15 119.984 1.50 +NOF C14 C17 C19 119.048 1.50 +NOF C14 C17 H16 120.105 1.50 +NOF C19 C17 H16 120.846 1.50 +NOF C21 C20 N2 114.523 1.50 +NOF C21 C20 O1 122.376 1.50 +NOF N2 C20 O1 123.101 1.50 +NOF C20 C21 C22 113.762 2.73 +NOF C20 C21 H17 108.881 1.50 +NOF C20 C21 H18 108.881 1.50 +NOF C22 C21 H17 108.951 1.50 +NOF C22 C21 H18 108.951 1.50 +NOF H17 C21 H18 107.827 1.56 +NOF C21 C22 C23 113.986 3.00 +NOF C21 C22 H19 108.843 1.50 +NOF C21 C22 H20 108.843 1.50 +NOF C23 C22 H19 108.606 1.80 +NOF C23 C22 H20 108.606 1.80 +NOF H19 C22 H20 107.566 1.82 +NOF C23 C24 C25 114.367 3.00 +NOF C23 C24 H21 108.645 1.50 +NOF C23 C24 H22 108.645 1.50 +NOF C25 C24 H21 108.636 1.50 +NOF C25 C24 H22 108.636 1.50 +NOF H21 C24 H22 107.591 1.50 +NOF N3 C26 C28 102.833 1.50 +NOF N3 C26 C25 114.000 3.00 +NOF N3 C26 H23 110.185 1.50 +NOF C28 C26 C25 108.461 1.50 +NOF C28 C26 H23 110.728 1.50 +NOF C25 C26 H23 110.742 1.50 +NOF C26 C28 C27 108.476 3.00 +NOF C26 C28 N4 102.833 1.50 +NOF C26 C28 H24 110.728 1.50 +NOF C27 C28 N4 114.000 3.00 +NOF C27 C28 H24 110.608 1.50 +NOF N4 C28 H24 110.185 1.50 +NOF C2 C1 C3 126.000 3.00 +NOF C2 C1 C9 126.000 3.00 +NOF C3 C1 C9 108.000 1.50 +NOF C1 C2 H25 109.590 1.50 +NOF C1 C2 H26 109.590 1.50 +NOF C1 C2 H27 109.590 1.50 +NOF H25 C2 H26 109.322 1.87 +NOF H25 C2 H27 109.322 1.87 +NOF H26 C2 H27 109.322 1.87 +NOF C4 C3 C5 126.000 3.00 +NOF C4 C3 C1 126.000 3.00 +NOF C5 C3 C1 108.000 1.50 +NOF C7 C9 C10 126.000 3.00 +NOF C7 C9 C1 108.000 1.50 +NOF C10 C9 C1 126.000 3.00 +NOF C13 C11 C12 120.020 1.50 +NOF C13 C11 N5 123.437 3.00 +NOF C12 C11 N5 116.544 3.00 +NOF N1 C12 C11 117.955 1.50 +NOF N1 C12 C14 122.347 1.50 +NOF C11 C12 C14 119.698 1.50 +NOF C17 C14 C12 119.048 1.50 +NOF C17 C14 C16 122.293 2.12 +NOF C12 C14 C16 118.660 1.50 +NOF C15 C16 C14 120.249 2.36 +NOF C15 C16 N2 120.507 3.00 +NOF C14 C16 N2 119.243 2.09 +NOF N1 C18 C19 123.842 1.50 +NOF N1 C18 H28 117.860 1.50 +NOF C19 C18 H28 118.298 1.50 +NOF C17 C19 C18 118.644 1.50 +NOF C17 C19 H29 120.785 1.50 +NOF C18 C19 H29 120.571 1.50 +NOF C20 N2 C16 127.065 3.00 +NOF C20 N2 H30 116.329 2.83 +NOF C16 N2 H30 116.605 3.00 +NOF C22 C23 C24 112.579 3.00 +NOF C22 C23 H31 108.661 1.50 +NOF C22 C23 H32 108.661 1.50 +NOF C24 C23 H31 109.093 1.50 +NOF C24 C23 H32 109.093 1.50 +NOF H31 C23 H32 107.572 1.94 +NOF C24 C25 C26 115.638 3.00 +NOF C24 C25 S1 112.468 3.00 +NOF C24 C25 H33 107.958 1.50 +NOF C26 C25 S1 104.439 3.00 +NOF C26 C25 H33 108.008 1.50 +NOF S1 C25 H33 107.905 1.50 +NOF C25 S1 C27 89.912 3.00 +NOF C28 C27 S1 106.405 3.00 +NOF C28 C27 H34 110.391 1.50 +NOF C28 C27 H35 110.391 1.50 +NOF S1 C27 H34 110.460 1.50 +NOF S1 C27 H35 110.460 1.50 +NOF H34 C27 H35 108.555 1.50 +NOF C28 N4 C29 113.758 1.58 +NOF C28 N4 H36 124.258 3.00 +NOF C29 N4 H36 121.984 3.00 +NOF N3 C29 N4 108.208 1.50 +NOF N3 C29 O2 125.896 1.55 +NOF N4 C29 O2 125.896 1.55 +NOF C11 N5 C30 125.349 3.00 +NOF N5 C30 O3 125.921 1.50 +NOF N5 C30 O4 109.691 1.50 +NOF O3 C30 O4 124.388 3.00 +NOF C30 O4 C31 120.901 1.50 +NOF O4 C31 C32 107.310 3.00 +NOF O4 C31 C33 107.310 3.00 +NOF O4 C31 C34 107.310 3.00 +NOF C32 C31 C33 111.556 1.74 +NOF C32 C31 C34 111.556 1.74 +NOF C33 C31 C34 111.556 1.74 +NOF C31 C32 H37 109.498 1.50 +NOF C31 C32 H38 109.498 1.50 +NOF C31 C32 H39 109.498 1.50 +NOF H37 C32 H38 109.423 1.92 +NOF H37 C32 H39 109.423 1.92 +NOF H38 C32 H39 109.423 1.92 +NOF C31 C33 H40 109.498 1.50 +NOF C31 C33 H41 109.498 1.50 +NOF C31 C33 H42 109.498 1.50 +NOF H40 C33 H41 109.423 1.92 +NOF H40 C33 H42 109.423 1.92 +NOF H41 C33 H42 109.423 1.92 +NOF C31 C34 H43 109.498 1.50 +NOF C31 C34 H44 109.498 1.50 +NOF C31 C34 H45 109.498 1.50 +NOF H43 C34 H44 109.423 1.92 +NOF H43 C34 H45 109.423 1.92 +NOF H44 C34 H45 109.423 1.92 +NOF N5 IR1 N1 77.975 4.461 +NOF N5 IR1 CL46 86.179 2.649 +NOF N5 IR1 C5 100.701 4.553 +NOF N5 IR1 C7 107.682 6.955 +NOF N5 IR1 C1 159.49 7.103 +NOF N5 IR1 C3 125.695 11.37 +NOF N5 IR1 C9 140.907 11.749 +NOF N1 IR1 CL46 86.179 2.649 +NOF N1 IR1 C5 125.695 11.37 +NOF N1 IR1 C7 159.49 7.103 +NOF N1 IR1 C1 107.682 6.955 +NOF N1 IR1 C3 100.701 4.553 +NOF N1 IR1 C9 140.907 11.749 +NOF CL46 IR1 C5 147.023 10.875 +NOF CL46 IR1 C7 110.772 10.395 +NOF CL46 IR1 C1 110.772 10.395 +NOF CL46 IR1 C3 147.023 10.875 +NOF CL46 IR1 C9 93.809 1.813 +NOF C5 IR1 C7 38.868 0.648 +NOF C5 IR1 C1 65.018 0.786 +NOF C5 IR1 C3 38.793 0.554 +NOF C5 IR1 C9 64.672 0.677 +NOF C7 IR1 C1 64.893 0.625 +NOF C7 IR1 C3 65.018 0.786 +NOF C7 IR1 C9 38.518 0.638 +NOF C1 IR1 C3 38.868 0.648 +NOF C1 IR1 C9 38.518 0.638 +NOF C3 IR1 C9 64.672 0.677 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NOF const_21 C14 C12 N1 C18 0.000 0.0 1 +NOF const_55 C19 C18 N1 C12 0.000 0.0 1 +NOF const_23 C12 C14 C17 C19 0.000 0.0 1 +NOF const_26 C16 C14 C17 H16 0.000 0.0 1 +NOF const_27 C14 C17 C19 C18 0.000 0.0 1 +NOF const_30 H16 C17 C19 H29 0.000 0.0 1 +NOF sp2_sp3_38 N2 C20 C21 C22 120.000 20.0 6 +NOF sp2_sp2_69 C21 C20 N2 C16 180.000 5.0 2 +NOF sp2_sp2_72 O1 C20 N2 H30 180.000 5.0 2 +NOF sp3_sp3_25 C20 C21 C22 C23 180.000 10.0 3 +NOF sp3_sp3_34 C21 C22 C23 C24 180.000 10.0 3 +NOF sp3_sp3_43 C22 C23 C24 C25 180.000 10.0 3 +NOF sp3_sp3_52 C23 C24 C25 C26 180.000 10.0 3 +NOF sp3_sp3_2 N3 C26 C28 C27 180.000 10.0 3 +NOF sp3_sp3_65 C24 C25 C26 N3 180.000 10.0 3 +NOF sp3_sp3_10 S1 C27 C28 C26 -60.000 10.0 3 +NOF sp2_sp3_7 C29 N4 C28 C26 0.000 20.0 6 +NOF sp2_sp3_43 C3 C1 C2 H25 150.000 20.0 6 +NOF const_47 C9 C1 C3 C5 0.000 0.0 1 +NOF const_50 C2 C1 C3 C4 0.000 0.0 1 +NOF const_43 C3 C1 C9 C7 0.000 0.0 1 +NOF const_46 C2 C1 C9 C10 0.000 0.0 1 +NOF sp2_sp3_1 C29 N3 C26 C28 0.000 20.0 6 +NOF sp2_sp2_57 N4 C29 N3 C26 0.000 5.0 1 +NOF sp2_sp2_60 O2 C29 N3 H1 0.000 5.0 1 +NOF const_17 C13 C11 C12 C14 0.000 0.0 1 +NOF const_20 N5 C11 C12 N1 0.000 0.0 1 +NOF sp2_sp2_73 C13 C11 N5 C30 180.000 5.0 2 +NOF const_13 N1 C12 C14 C17 0.000 0.0 1 +NOF const_16 C11 C12 C14 C16 0.000 0.0 1 +NOF const_sp2_sp2_9 C12 C14 C16 C15 0.000 0.0 1 +NOF const_12 C17 C14 C16 N2 0.000 0.0 1 +NOF sp2_sp2_75 C15 C16 N2 C20 180.000 5.0 2 +NOF sp2_sp2_78 C14 C16 N2 H30 180.000 5.0 2 +NOF const_31 N1 C18 C19 C17 0.000 0.0 1 +NOF const_34 H28 C18 C19 H29 0.000 0.0 1 +NOF sp2_sp3_13 C5 C3 C4 H2 150.000 20.0 6 +NOF sp3_sp3_23 C24 C25 S1 C27 180.000 10.0 3 +NOF sp3_sp3_19 C28 C27 S1 C25 60.000 10.0 3 +NOF sp2_sp2_51 N3 C29 N4 C28 0.000 5.0 1 +NOF sp2_sp2_54 O2 C29 N4 H36 0.000 5.0 1 +NOF sp2_sp2_79 O3 C30 N5 C11 180.000 5.0 2 +NOF sp2_sp2_81 N5 C30 O4 C31 180.000 5.0 2 +NOF sp3_sp3_70 C32 C31 O4 C30 180.000 20.0 3 +NOF const_61 C1 C3 C5 C7 0.000 0.0 1 +NOF const_64 C4 C3 C5 C6 0.000 0.0 1 +NOF sp2_sp3_19 C7 C5 C6 H5 150.000 20.0 6 +NOF const_35 C3 C5 C7 C9 0.000 0.0 1 +NOF const_38 C6 C5 C7 C8 0.000 0.0 1 +NOF sp3_sp3_73 O4 C31 C32 H37 180.000 10.0 3 +NOF sp3_sp3_85 O4 C31 C33 H40 60.000 10.0 3 +NOF sp3_sp3_91 O4 C31 C34 H43 180.000 10.0 3 +NOF const_39 C5 C7 C9 C1 0.000 0.0 1 +NOF const_42 C8 C7 C9 C10 0.000 0.0 1 +NOF sp2_sp3_25 C5 C7 C8 H8 150.000 20.0 6 +NOF sp2_sp3_31 C7 C9 C10 H11 150.000 20.0 6 +NOF const_65 C12 C11 C13 C15 0.000 0.0 1 +NOF const_68 N5 C11 C13 H14 0.000 0.0 1 +NOF const_sp2_sp2_1 C11 C13 C15 C16 0.000 0.0 1 +NOF const_sp2_sp2_4 H14 C13 C15 H15 0.000 0.0 1 +NOF const_sp2_sp2_5 C13 C15 C16 C14 0.000 0.0 1 +NOF const_sp2_sp2_8 H15 C15 C16 N2 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NOF chir_1 C26 N3 C25 C28 positive +NOF chir_2 C28 N4 C27 C26 negative +NOF chir_3 C25 S1 C26 C24 positive +NOF chir_4 C31 O4 C32 C33 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NOF plan-1 C11 0.020 +NOF plan-1 C12 0.020 +NOF plan-1 C14 0.020 +NOF plan-1 C16 0.020 +NOF plan-1 C17 0.020 +NOF plan-1 C18 0.020 +NOF plan-1 C19 0.020 +NOF plan-1 H16 0.020 +NOF plan-1 H28 0.020 +NOF plan-1 H29 0.020 +NOF plan-1 N1 0.020 +NOF plan-2 C1 0.020 +NOF plan-2 C10 0.020 +NOF plan-2 C2 0.020 +NOF plan-2 C3 0.020 +NOF plan-2 C4 0.020 +NOF plan-2 C5 0.020 +NOF plan-2 C6 0.020 +NOF plan-2 C7 0.020 +NOF plan-2 C8 0.020 +NOF plan-2 C9 0.020 +NOF plan-3 C11 0.020 +NOF plan-3 C12 0.020 +NOF plan-3 C13 0.020 +NOF plan-3 C14 0.020 +NOF plan-3 C15 0.020 +NOF plan-3 C16 0.020 +NOF plan-3 C17 0.020 +NOF plan-3 H14 0.020 +NOF plan-3 H15 0.020 +NOF plan-3 N1 0.020 +NOF plan-3 N2 0.020 +NOF plan-3 N5 0.020 +NOF plan-4 C26 0.020 +NOF plan-4 C29 0.020 +NOF plan-4 H1 0.020 +NOF plan-4 N3 0.020 +NOF plan-5 C20 0.020 +NOF plan-5 C21 0.020 +NOF plan-5 N2 0.020 +NOF plan-5 O1 0.020 +NOF plan-6 C16 0.020 +NOF plan-6 C20 0.020 +NOF plan-6 H30 0.020 +NOF plan-6 N2 0.020 +NOF plan-7 C28 0.020 +NOF plan-7 C29 0.020 +NOF plan-7 H36 0.020 +NOF plan-7 N4 0.020 +NOF plan-8 C29 0.020 +NOF plan-8 N3 0.020 +NOF plan-8 N4 0.020 +NOF plan-8 O2 0.020 +NOF plan-9 C30 0.020 +NOF plan-9 N5 0.020 +NOF plan-9 O3 0.020 +NOF plan-9 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NOF ring-1 N1 YES +NOF ring-1 C17 YES +NOF ring-1 C12 YES +NOF ring-1 C14 YES +NOF ring-1 C18 YES +NOF ring-1 C19 YES +NOF ring-2 N3 NO +NOF ring-2 C26 NO +NOF ring-2 C28 NO +NOF ring-2 N4 NO +NOF ring-2 C29 NO +NOF ring-3 C26 NO +NOF ring-3 C28 NO +NOF ring-3 C25 NO +NOF ring-3 S1 NO +NOF ring-3 C27 NO +NOF ring-4 C5 YES +NOF ring-4 C7 YES +NOF ring-4 C1 YES +NOF ring-4 C3 YES +NOF ring-4 C9 YES +NOF ring-5 C13 YES +NOF ring-5 C15 YES +NOF ring-5 C11 YES +NOF ring-5 C12 YES +NOF ring-5 C14 YES +NOF ring-5 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NOF acedrg 289 "dictionary generator" +NOF acedrg_database 12 "data source" +NOF rdkit 2019.09.1 "Chemoinformatics tool" +NOF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NOF servalcat 0.4.62 'optimization tool' diff --git a/n/NRU.cif b/n/NRU.cif index eb2ae50e75..ca1ebaf3eb 100644 --- a/n/NRU.cif +++ b/n/NRU.cif @@ -7,37 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NRU NRU 'RUTHENIUM (III) HEXAAMINE ION ' NON-POLYMER 19 7 . +NRU NRU "RUTHENIUM (III) HEXAAMINE ION" NON-POLYMER 24 6 . data_comp_NRU + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NRU N6 N NH2 0.000 -0.008 -0.000 0.043 -NRU HN6 H H 0.000 0.050 -0.444 0.950 -NRU HN62 H H 0.000 0.837 0.253 -0.449 -NRU RU RU RU 3.000 -1.905 0.396 -0.827 -NRU N3 N NH2 0.000 -3.815 0.781 -1.680 -NRU HN32 H H 0.000 -4.625 0.881 -1.084 -NRU HN3 H H 0.000 -3.915 0.864 -2.682 -NRU N4 N NH2 0.000 -1.262 2.346 -1.360 -NRU HN42 H H 0.000 -0.484 2.771 -0.875 -NRU HN4 H H 0.000 -1.733 2.850 -2.098 -NRU N5 N NH2 0.000 -1.222 -0.354 -2.689 -NRU HN52 H H 0.000 -1.887 -0.669 -3.382 -NRU HN5 H H 0.000 -0.232 -0.397 -2.884 -NRU N2 N NH2 0.000 -2.598 1.138 1.038 -NRU HN22 H H 0.000 -2.020 1.766 1.579 -NRU HN2 H H 0.000 -3.506 0.862 1.387 -NRU N1 N NH2 0.000 -2.554 -1.552 -0.285 -NRU HN12 H H 0.000 -3.058 -2.120 -0.950 -NRU HN1 H H 0.000 -2.358 -1.911 0.639 +NRU RU RU RU RU 0.00 0.283 7.310 -3.991 +NRU N1 N1 N N33 0 -1.645 6.893 -3.304 +NRU N4 N4 N N33 0 1.056 5.869 -2.690 +NRU N5 N5 N N33 0 0.491 8.772 -2.522 +NRU N2 N2 N N33 0 2.202 7.704 -4.669 +NRU N3 N3 N N33 0 -0.458 8.754 -5.296 +NRU N6 N6 N N33 0 0.057 5.872 -5.474 +NRU HN11 HN11 H H 0 -2.271 7.120 -3.905 +NRU HN1 HN1 H H 0 -1.816 7.341 -2.544 +NRU HN12 HN12 H H 0 -1.737 6.017 -3.133 +NRU HN4 HN4 H H 0 0.399 5.462 -2.233 +NRU HN41 HN41 H H 0 1.617 6.238 -2.095 +NRU HN42 HN42 H H 0 1.511 5.240 -3.139 +NRU HN5 HN5 H H 0 -0.295 9.178 -2.366 +NRU HN51 HN51 H H 0 1.079 9.401 -2.778 +NRU HN52 HN52 H H 0 0.779 8.425 -1.746 +NRU HN2 HN2 H H 0 2.181 8.183 -5.428 +NRU HN21 HN21 H H 0 2.644 6.940 -4.835 +NRU HN22 HN22 H H 0 2.672 8.169 -4.061 +NRU HN3 HN3 H H 0 -1.355 8.772 -5.308 +NRU HN31 HN31 H H 0 -0.174 8.597 -6.133 +NRU HN32 HN32 H H 0 -0.171 9.571 -5.056 +NRU HN6 HN6 H H 0 -0.812 5.750 -5.666 +NRU HN61 HN61 H H 0 0.398 5.081 -5.224 +NRU HN62 HN62 H H 0 0.473 6.127 -6.228 loop_ _chem_comp_tree.comp_id @@ -45,53 +53,89 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NRU N6 n/a RU START -NRU HN6 N6 . . -NRU HN62 N6 . . -NRU RU N6 N1 . -NRU N3 RU HN3 . -NRU HN32 N3 . . -NRU HN3 N3 . . -NRU N4 RU HN4 . -NRU HN42 N4 . . -NRU HN4 N4 . . -NRU N5 RU HN5 . -NRU HN52 N5 . . -NRU HN5 N5 . . -NRU N2 RU HN2 . -NRU HN22 N2 . . -NRU HN2 N2 . . -NRU N1 RU HN1 . -NRU HN12 N1 . . -NRU HN1 N1 . END +NRU N6 n/a RU START +NRU HN6 N6 . . +NRU HN62 N6 . . +NRU RU N6 N1 . +NRU N3 RU HN3 . +NRU HN32 N3 . . +NRU HN3 N3 . . +NRU N4 RU HN4 . +NRU HN42 N4 . . +NRU HN4 N4 . . +NRU N5 RU HN5 . +NRU HN52 N5 . . +NRU HN5 N5 . . +NRU N2 RU HN2 . +NRU HN22 N2 . . +NRU HN2 N2 . . +NRU N1 RU HN1 . +NRU HN12 N1 . . +NRU HN1 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NRU N1 N(H)3 +NRU N4 N(H)3 +NRU N5 N(H)3 +NRU N2 N(H)3 +NRU N3 N(H)3 +NRU N6 N(H)3 +NRU HN11 H(NHH) +NRU HN1 H(NHH) +NRU HN12 H(NHH) +NRU HN4 H(NHH) +NRU HN41 H(NHH) +NRU HN42 H(NHH) +NRU HN5 H(NHH) +NRU HN51 H(NHH) +NRU HN52 H(NHH) +NRU HN2 H(NHH) +NRU HN21 H(NHH) +NRU HN22 H(NHH) +NRU HN3 H(NHH) +NRU HN31 H(NHH) +NRU HN32 H(NHH) +NRU HN6 H(NHH) +NRU HN61 H(NHH) +NRU HN62 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NRU N1 RU single 2.120 0.020 2.120 0.020 -NRU HN1 N1 single 1.036 0.016 0.914 0.007 -NRU HN12 N1 single 1.036 0.016 0.914 0.007 -NRU N4 RU single 2.120 0.020 2.120 0.020 -NRU N5 RU single 2.120 0.020 2.120 0.020 -NRU N2 RU single 2.120 0.020 2.120 0.020 -NRU N3 RU single 2.121 0.020 2.121 0.020 -NRU RU N6 single 2.120 0.020 2.120 0.020 -NRU HN4 N4 single 1.036 0.016 0.914 0.007 -NRU HN42 N4 single 1.036 0.016 0.914 0.007 -NRU HN5 N5 single 1.036 0.016 0.914 0.007 -NRU HN52 N5 single 1.036 0.016 0.914 0.007 -NRU HN2 N2 single 1.036 0.016 0.914 0.007 -NRU HN22 N2 single 1.036 0.016 0.914 0.007 -NRU HN3 N3 single 1.036 0.016 0.914 0.007 -NRU HN32 N3 single 1.036 0.016 0.914 0.007 -NRU HN6 N6 single 1.036 0.016 0.914 0.007 -NRU HN62 N6 single 1.036 0.016 0.914 0.007 +NRU N1 RU SING n 2.07 0.06 2.07 0.06 +NRU RU N4 SING n 2.07 0.06 2.07 0.06 +NRU RU N5 SING n 2.07 0.06 2.07 0.06 +NRU RU N2 SING n 2.07 0.06 2.07 0.06 +NRU RU N3 SING n 2.07 0.06 2.07 0.06 +NRU RU N6 SING n 2.07 0.06 2.07 0.06 +NRU N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N1 HN1 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N4 HN4 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N5 HN5 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N2 HN2 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N3 HN3 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N6 HN6 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +NRU N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,98 +144,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NRU HN6 N6 HN62 120.000 3.000 -NRU HN6 N6 RU 120.000 3.000 -NRU HN62 N6 RU 120.000 3.000 -NRU N6 RU N3 179.972 3.000 -NRU N6 RU N4 90.025 3.000 -NRU N6 RU N5 90.009 3.000 -NRU N6 RU N2 90.013 3.000 -NRU N6 RU N1 90.012 3.000 -NRU N3 RU N4 89.968 3.000 -NRU N3 RU N5 90.003 3.000 -NRU N4 RU N5 89.993 3.000 -NRU N3 RU N2 89.974 3.000 -NRU N4 RU N2 90.000 3.000 -NRU N5 RU N2 180.000 3.000 -NRU N3 RU N1 89.995 3.000 -NRU N4 RU N1 179.972 3.000 -NRU N5 RU N1 90.005 3.000 -NRU N2 RU N1 90.002 3.000 -NRU RU N3 HN32 120.000 3.000 -NRU RU N3 HN3 120.000 3.000 -NRU HN32 N3 HN3 120.000 3.000 -NRU RU N4 HN42 120.000 3.000 -NRU RU N4 HN4 120.000 3.000 -NRU HN42 N4 HN4 120.000 3.000 -NRU RU N5 HN52 120.000 3.000 -NRU RU N5 HN5 120.000 3.000 -NRU HN52 N5 HN5 120.000 3.000 -NRU RU N2 HN22 120.000 3.000 -NRU RU N2 HN2 120.000 3.000 -NRU HN22 N2 HN2 120.000 3.000 -NRU RU N1 HN12 120.000 3.000 -NRU RU N1 HN1 120.000 3.000 -NRU HN12 N1 HN1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NRU var_1 HN62 N6 RU N1 134.993 20.000 3 -NRU var_2 N6 RU N3 HN3 -157.393 20.000 3 -NRU var_3 N6 RU N4 HN4 158.769 20.000 3 -NRU var_4 N6 RU N5 HN5 -21.206 20.000 3 -NRU var_5 N6 RU N2 HN2 -134.969 20.000 3 -NRU var_6 N6 RU N1 HN1 44.992 20.000 3 +NRU RU N1 HN11 109.47 5.0 +NRU RU N1 HN1 109.47 5.0 +NRU RU N1 HN12 109.47 5.0 +NRU RU N4 HN4 109.47 5.0 +NRU RU N4 HN41 109.47 5.0 +NRU RU N4 HN42 109.47 5.0 +NRU RU N5 HN5 109.47 5.0 +NRU RU N5 HN51 109.47 5.0 +NRU RU N5 HN52 109.47 5.0 +NRU RU N2 HN2 109.47 5.0 +NRU RU N2 HN21 109.47 5.0 +NRU RU N2 HN22 109.47 5.0 +NRU RU N3 HN3 109.47 5.0 +NRU RU N3 HN31 109.47 5.0 +NRU RU N3 HN32 109.47 5.0 +NRU RU N6 HN6 109.47 5.0 +NRU RU N6 HN61 109.47 5.0 +NRU RU N6 HN62 109.47 5.0 +NRU HN11 N1 HN1 107.512 3.00 +NRU HN11 N1 HN12 107.512 3.00 +NRU HN1 N1 HN12 107.512 3.00 +NRU HN4 N4 HN41 107.512 3.00 +NRU HN4 N4 HN42 107.512 3.00 +NRU HN41 N4 HN42 107.512 3.00 +NRU HN5 N5 HN51 107.512 3.00 +NRU HN5 N5 HN52 107.512 3.00 +NRU HN51 N5 HN52 107.512 3.00 +NRU HN2 N2 HN21 107.512 3.00 +NRU HN2 N2 HN22 107.512 3.00 +NRU HN21 N2 HN22 107.512 3.00 +NRU HN3 N3 HN31 107.512 3.00 +NRU HN3 N3 HN32 107.512 3.00 +NRU HN31 N3 HN32 107.512 3.00 +NRU HN6 N6 HN61 107.512 3.00 +NRU HN6 N6 HN62 107.512 3.00 +NRU HN61 N6 HN62 107.512 3.00 +NRU N1 RU N3 90.003 2.689 +NRU N1 RU N4 90.003 2.689 +NRU N1 RU N5 90.003 2.689 +NRU N1 RU N2 180.0 3.121 +NRU N1 RU N6 90.003 2.689 +NRU N3 RU N4 180.0 3.121 +NRU N3 RU N5 90.003 2.689 +NRU N3 RU N2 90.003 2.689 +NRU N3 RU N6 90.003 2.689 +NRU N4 RU N5 90.003 2.689 +NRU N4 RU N2 90.003 2.689 +NRU N4 RU N6 90.003 2.689 +NRU N5 RU N2 90.003 2.689 +NRU N5 RU N6 180.0 3.121 +NRU N2 RU N6 90.003 2.689 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -NRU chir_01 RU N6 N3 N4 cross4 N2 N1 N5 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NRU acedrg 289 "dictionary generator" +NRU acedrg_database 12 "data source" +NRU rdkit 2019.09.1 "Chemoinformatics tool" +NRU servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NRU plan-1 N1 0.020 -NRU plan-1 RU 0.020 -NRU plan-1 HN1 0.020 -NRU plan-1 HN12 0.020 -NRU plan-2 N4 0.020 -NRU plan-2 RU 0.020 -NRU plan-2 HN4 0.020 -NRU plan-2 HN42 0.020 -NRU plan-3 N5 0.020 -NRU plan-3 RU 0.020 -NRU plan-3 HN5 0.020 -NRU plan-3 HN52 0.020 -NRU plan-4 N2 0.020 -NRU plan-4 RU 0.020 -NRU plan-4 HN2 0.020 -NRU plan-4 HN22 0.020 -NRU plan-5 N3 0.020 -NRU plan-5 RU 0.020 -NRU plan-5 HN3 0.020 -NRU plan-5 HN32 0.020 -NRU plan-6 N6 0.020 -NRU plan-6 RU 0.020 -NRU plan-6 HN6 0.020 -NRU plan-6 HN62 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NRU servalcat 0.4.62 'optimization tool' diff --git a/n/NT3.cif b/n/NT3.cif new file mode 100644 index 0000000000..be087c95e4 --- /dev/null +++ b/n/NT3.cif @@ -0,0 +1,122 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NT3 NT3 "Nitroprusside ion" NON-POLYMER 12 12 . + +data_comp_NT3 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NT3 FE2 FE2 FE FE 6.00 -5.376 -12.162 32.877 +NT3 O01 O01 O O 0 -6.227 -9.891 34.539 +NT3 N02 N02 N NSP -1 -5.857 -10.881 33.817 +NT3 C04 C04 C C -1 -6.450 -13.360 33.960 +NT3 N05 N05 N NSP 0 -7.142 -14.135 34.655 +NT3 C06 C06 C C -1 -4.872 -13.504 31.891 +NT3 N07 N07 N NSP 0 -4.510 -14.470 31.186 +NT3 C08 C08 C C -1 -4.302 -10.963 31.794 +NT3 N09 N09 N NSP 0 -3.610 -10.189 31.098 +NT3 C10 C10 C C -1 -6.891 -11.867 31.701 +NT3 N11 N11 N NSP 0 -7.870 -11.677 30.947 +NT3 C12 C12 C C -1 -3.862 -12.456 34.053 +NT3 N13 N13 N NSP 0 -2.887 -12.646 34.813 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NT3 O01 O(N) +NT3 N02 N(O) +NT3 C04 C(N) +NT3 N05 N(C) +NT3 C06 C(N) +NT3 N07 N(C) +NT3 C08 C(N) +NT3 N09 N(C) +NT3 C10 C(N) +NT3 N11 N(C) +NT3 C12 C(N) +NT3 N13 N(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NT3 C10 FE2 SING n 1.94 0.02 1.94 0.02 +NT3 C08 FE2 SING n 1.94 0.05 1.94 0.05 +NT3 C06 FE2 SING n 1.74 0.03 1.74 0.03 +NT3 FE2 C04 SING n 1.94 0.02 1.94 0.02 +NT3 FE2 C12 SING n 1.94 0.02 1.94 0.02 +NT3 FE2 N02 SING n 1.66 0.02 1.66 0.02 +NT3 C10 N11 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 C08 N09 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 C06 N07 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 C04 N05 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 C12 N13 TRIPLE n 1.250 0.0200 1.250 0.0200 +NT3 O01 N02 DOUBLE n 1.280 0.0200 1.280 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NT3 FE2 C10 N11 180.00 5.0 +NT3 FE2 C08 N09 180.00 5.0 +NT3 FE2 C06 N07 180.00 5.0 +NT3 FE2 C04 N05 180.00 5.0 +NT3 FE2 C12 N13 180.00 5.0 +NT3 FE2 N02 O01 180.00 5.0 +NT3 N02 FE2 C04 90.0 5.0 +NT3 N02 FE2 C10 90.0 5.0 +NT3 N02 FE2 C06 180.0 5.0 +NT3 N02 FE2 C08 90.0 5.0 +NT3 N02 FE2 C12 90.0 5.0 +NT3 C04 FE2 C10 90.0 5.0 +NT3 C04 FE2 C06 90.0 5.0 +NT3 C04 FE2 C08 180.0 5.0 +NT3 C04 FE2 C12 90.0 5.0 +NT3 C10 FE2 C06 90.0 5.0 +NT3 C10 FE2 C08 90.0 5.0 +NT3 C10 FE2 C12 180.0 5.0 +NT3 C06 FE2 C08 90.0 5.0 +NT3 C06 FE2 C12 90.0 5.0 +NT3 C08 FE2 C12 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NT3 acedrg 290 "dictionary generator" +NT3 acedrg_database 12 "data source" +NT3 rdkit 2019.09.1 "Chemoinformatics tool" +NT3 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NT3 servalcat 0.4.62 'optimization tool' diff --git a/n/NTE.cif b/n/NTE.cif index b0109a83bf..3d3771d5ce 100644 --- a/n/NTE.cif +++ b/n/NTE.cif @@ -7,189 +7,267 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NTE NTE 'Nitriheme ' NON-POLYMER 77 46 . +NTE NTE "[3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroethenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron" NON-POLYMER 74 45 . data_comp_NTE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NTE N N N 0 12.066 1.343 13.776 -NTE FE FE FE 0.000 13.557 2.297 14.866 -NTE O1 O O 0.500 8.476 8.864 11.664 -NTE O2 O O 0.500 7.940 6.823 11.793 -NTE NA N N 0.000 14.954 3.223 16.097 -NTE NB N N 0.000 12.704 4.151 14.458 -NTE NC N N 1.000 8.701 7.738 12.078 -NTE ND N N 0.000 14.336 0.437 15.387 -NTE C1A C CR56 0.000 15.950 2.629 16.754 -NTE O1A O O2 0.000 20.409 2.945 19.386 -NTE C1B C CR56 0.000 13.067 5.335 14.955 -NTE C1C C CR56 0.000 11.099 1.947 13.079 -NTE C1D C CR56 0.000 13.831 -0.750 15.047 -NTE O1D O O 0.000 17.381 -2.419 20.458 -NTE C2A C CR5 0.000 16.717 3.616 17.540 -NTE O2A O O 0.000 21.370 3.811 17.576 -NTE C2B C CR5 0.000 12.196 6.436 14.463 -NTE C2C C CR5 0.000 10.196 0.955 12.454 -NTE C2D C CR5 0.000 14.637 -1.852 15.629 -NTE O2D O O2 0.000 17.438 -4.088 19.058 -NTE C3A C CR5 0.000 16.109 4.840 17.284 -NTE C3B C CR5 0.000 11.303 5.793 13.632 -NTE C3C C CR5 0.000 10.697 -0.266 12.845 -NTE C3D C CR5 0.000 15.658 -1.233 16.316 -NTE C4A C CR56 0.000 14.996 4.525 16.364 -NTE C4B C CR56 0.000 11.653 4.354 13.664 -NTE C4C C CR56 0.000 11.876 0.028 13.678 -NTE C4D C CR56 0.000 15.419 0.225 16.140 -NTE CAA C CH2 0.000 17.922 3.328 18.405 -NTE CAB C C2 0.000 10.147 6.246 12.808 -NTE CAC C C2 0.000 10.266 -1.662 12.571 -NTE CAD C CH2 0.000 16.763 -1.895 17.110 -NTE CBA C CH2 0.000 19.059 4.209 17.898 -NTE CBB C C2 0.000 9.706 7.496 12.812 -NTE CBC C C2 0.000 8.979 -1.983 12.655 -NTE CBD C CH2 0.000 16.119 -2.177 18.470 -NTE CGA C C 0.000 20.378 3.611 18.319 -NTE CGD C C 0.000 17.047 -2.948 19.385 -NTE CHA C CR16 0.000 16.318 1.204 16.772 -NTE CHB C CR16 0.000 14.151 5.621 15.896 -NTE CHC C CR16 0.000 10.865 3.391 12.893 -NTE CHD C CR16 0.000 12.643 -1.082 14.262 -NTE CMA C CH3 0.000 16.423 6.222 17.796 -NTE CMB C CH3 0.000 12.307 7.912 14.771 -NTE CMC C CH3 0.000 8.997 1.204 11.575 -NTE CMD C CH3 0.000 14.392 -3.322 15.465 -NTE H1 H H 0.000 21.291 2.624 19.534 -NTE H2 H H 0.000 17.997 -4.440 19.741 -NTE HAA H H 0.000 17.699 3.568 19.455 -NTE HAAA H H 0.000 18.201 2.267 18.322 -NTE HAB H H 0.000 9.646 5.524 12.180 -NTE HAC H H 0.000 10.996 -2.412 12.305 -NTE HAD H H 0.000 17.086 -2.830 16.628 -NTE HADA H H 0.000 17.626 -1.221 17.217 -NTE HBA H H 0.000 19.016 4.269 16.800 -NTE HBAA H H 0.000 18.960 5.218 18.324 -NTE HBB H H 0.000 10.176 8.265 13.407 -NTE HBC H H 0.000 8.661 -2.996 12.457 -NTE HBCA H H 0.000 8.251 -1.231 12.921 -NTE HBD H H 0.000 15.863 -1.220 18.948 -NTE HBDA H H 0.000 15.203 -2.766 18.314 -NTE HHA H H 0.000 17.235 0.881 17.242 -NTE HHB H H 0.000 14.324 6.630 16.240 -NTE HHC H H 0.000 10.118 3.735 12.193 -NTE HHD H H 0.000 12.339 -2.108 14.116 -NTE HMA H H 0.000 17.132 6.714 17.114 -NTE HMAA H H 0.000 15.496 6.812 17.849 -NTE HMAB H H 0.000 16.869 6.149 18.799 -NTE HMB H H 0.000 11.507 8.457 14.249 -NTE HMBA H H 0.000 12.209 8.068 15.855 -NTE HMBB H H 0.000 13.285 8.284 14.433 -NTE HMC H H 0.000 8.551 0.242 11.281 -NTE HMCA H H 0.000 8.255 1.799 12.128 -NTE HMCB H H 0.000 9.310 1.753 10.675 -NTE HMD H H 0.000 15.159 -3.886 16.016 -NTE HMDA H H 0.000 13.397 -3.574 15.861 -NTE HMDB H H 0.000 14.439 -3.585 14.398 +NTE FE FE FE FE 2.00 13.500 2.359 15.019 +NTE N N N NRD5 -1 12.136 1.419 13.803 +NTE O1 O1 O OC -1 6.667 6.832 13.057 +NTE O2 O2 O O 0 8.102 8.208 12.237 +NTE NA NA N NRD5 -1 14.989 3.313 16.050 +NTE NB NB N NRD5 0 12.734 4.184 14.419 +NTE NC NC N NH0 1 7.830 7.155 12.827 +NTE ND ND N NRD5 0 14.405 0.541 15.423 +NTE C1A C1A C CR5 0 15.817 2.732 16.949 +NTE O1A O1A O OC -1 20.851 4.069 19.036 +NTE C1B C1B C CR5 0 13.326 5.390 14.584 +NTE C1C C1C C CR5 0 10.986 1.951 13.328 +NTE C1D C1D C CR5 0 14.157 -0.650 14.827 +NTE O1D O1D O O 0 17.476 -1.669 20.472 +NTE C2A C2A C CR5 0 16.676 3.692 17.444 +NTE O2A O2A O O 0 20.618 1.886 19.252 +NTE C2B C2B C CR5 0 12.462 6.388 14.143 +NTE C2C C2C C CR5 0 10.291 0.983 12.605 +NTE C2D C2D C CR5 0 14.881 -1.630 15.466 +NTE O2D O2D O OC -1 17.070 -3.780 19.977 +NTE C3A C3A C CR5 0 16.347 4.880 16.849 +NTE C3B C3B C CR5 0 11.296 5.761 13.637 +NTE C3C C3C C CR5 0 11.031 -0.227 12.685 +NTE C3D C3D C CR5 0 15.602 -1.020 16.457 +NTE C4A C4A C CR5 0 15.307 4.629 15.985 +NTE C4B C4B C CR5 0 11.471 4.398 13.876 +NTE C4C C4C C CR5 0 12.191 0.095 13.385 +NTE C4D C4D C CR5 0 15.283 0.323 16.429 +NTE CAA CAA C CH2 0 17.772 3.459 18.452 +NTE CAB CAB C C1 0 10.149 6.490 13.125 +NTE CAC CAC C C1 0 10.762 -1.556 12.076 +NTE CAD CAD C CH2 0 16.552 -1.682 17.423 +NTE CBA CBA C CH2 0 19.091 3.024 17.818 +NTE CBB CBB C C1 0 8.854 6.251 13.279 +NTE CBC CBC C C2 0 9.651 -2.195 11.794 +NTE CBD CBD C CH2 0 15.905 -2.112 18.736 +NTE CGA CGA C C 0 20.278 2.990 18.776 +NTE CGD CGD C C 0 16.893 -2.555 19.812 +NTE CHA CHA C C1 0 15.793 1.356 17.230 +NTE CHB CHB C C1 0 14.598 5.531 15.170 +NTE CHC CHC C C1 0 10.640 3.302 13.524 +NTE CHD CHD C C1 0 13.247 -0.773 13.766 +NTE CMA CMA C CH3 0 17.012 6.208 17.105 +NTE CMB CMB C CH3 0 12.704 7.873 14.160 +NTE CMC CMC C CH3 0 8.974 1.167 11.902 +NTE CMD CMD C CH3 0 14.894 -3.103 15.148 +NTE HAA HAA H H 0 17.488 2.769 19.090 +NTE HAAA HAAA H H 0 17.926 4.276 18.974 +NTE HAB HAB H H 0 10.348 7.311 12.720 +NTE HAC HAC H H 0 11.524 -2.094 11.930 +NTE HAD HAD H H 0 17.287 -1.063 17.626 +NTE HADA HADA H H 0 16.963 -2.467 17.002 +NTE HBA HBA H H 0 19.303 3.637 17.078 +NTE HBAA HBAA H H 0 18.974 2.125 17.432 +NTE HBB HBB H H 0 8.600 5.460 13.714 +NTE HBC HBC H H 0 9.691 -3.060 11.419 +NTE HBCA HBCA H H 0 8.816 -1.790 11.953 +NTE HBD HBD H H 0 15.283 -2.854 18.556 +NTE HBDA HBDA H H 0 15.375 -1.360 19.089 +NTE HHA HHA H H 0 16.283 1.079 17.990 +NTE HHB HHB H H 0 14.984 6.391 15.093 +NTE HHC HHC H H 0 9.757 3.536 13.278 +NTE HHD HHD H H 0 13.266 -1.602 13.311 +NTE HMA HMA H H 0 16.883 6.797 16.345 +NTE HMAA HMAA H H 0 17.965 6.082 17.240 +NTE HMAB HMAB H H 0 16.626 6.617 17.896 +NTE HMB HMB H H 0 12.409 8.265 13.322 +NTE HMBA HMBA H H 0 13.649 8.058 14.273 +NTE HMBB HMBB H H 0 12.210 8.275 14.893 +NTE HMC HMC H H 0 8.930 0.580 11.131 +NTE HMCA HMCA H H 0 8.884 2.086 11.603 +NTE HMCB HMCB H H 0 8.248 0.954 12.510 +NTE HMD HMD H H 0 15.802 -3.443 15.187 +NTE HMDA HMDA H H 0 14.544 -3.257 14.257 +NTE HMDB HMDB H H 0 14.345 -3.579 15.792 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NTE N N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +NTE O1 O(NCO) +NTE O2 O(NCO) +NTE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +NTE NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +NTE NC N(CCH)(O)2 +NTE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +NTE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE O1A O(CCO) +NTE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +NTE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +NTE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE O1D O(CCO) +NTE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +NTE O2A O(CCO) +NTE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +NTE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +NTE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +NTE O2D O(CCO) +NTE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +NTE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +NTE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +NTE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +NTE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +NTE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +NTE CAB C(C[5a]C[5a]2)(CHN)(H) +NTE CAC C(C[5a]C[5a]2)(CHH)(H) +NTE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +NTE CBA C(CC[5a]HH)(COO)(H)2 +NTE CBB C(CC[5a]H)(NOO)(H) +NTE CBC C(CC[5a]H)(H)2 +NTE CBD C(CC[5a]HH)(COO)(H)2 +NTE CGA C(CCHH)(O)2 +NTE CGD C(CCHH)(O)2 +NTE CHA C(C[5a]C[5a]N[5a])2(H) +NTE CHB C(C[5a]C[5a]N[5a])2(H) +NTE CHC C(C[5a]C[5a]N[5a])2(H) +NTE CHD C(C[5a]C[5a]N[5a])2(H) +NTE CMA C(C[5a]C[5a]2)(H)3 +NTE CMB C(C[5a]C[5a]2)(H)3 +NTE CMC C(C[5a]C[5a]2)(H)3 +NTE CMD C(C[5a]C[5a]2)(H)3 +NTE HAA H(CC[5a]CH) +NTE HAAA H(CC[5a]CH) +NTE HAB H(CC[5a]C) +NTE HAC H(CC[5a]C) +NTE HAD H(CC[5a]CH) +NTE HADA H(CC[5a]CH) +NTE HBA H(CCCH) +NTE HBAA H(CCCH) +NTE HBB H(CCN) +NTE HBC H(CCH) +NTE HBCA H(CCH) +NTE HBD H(CCCH) +NTE HBDA H(CCCH) +NTE HHA H(CC[5a]2) +NTE HHB H(CC[5a]2) +NTE HHC H(CC[5a]2) +NTE HHD H(CC[5a]2) +NTE HMA H(CC[5a]HH) +NTE HMAA H(CC[5a]HH) +NTE HMAB H(CC[5a]HH) +NTE HMB H(CC[5a]HH) +NTE HMBA H(CC[5a]HH) +NTE HMBB H(CC[5a]HH) +NTE HMC H(CC[5a]HH) +NTE HMCA H(CC[5a]HH) +NTE HMCB H(CC[5a]HH) +NTE HMD H(CC[5a]HH) +NTE HMDA H(CC[5a]HH) +NTE HMDB H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NTE N FE SING 2.039 0.020 2.039 0.020 -NTE N C1C SING 1.382 0.010 1.382 0.010 -NTE N C4C SING 1.382 0.010 1.382 0.010 -NTE FE NA SING 2.039 0.020 2.039 0.020 -NTE FE NB SING 2.039 0.020 2.039 0.020 -NTE FE ND SING 2.039 0.020 2.039 0.020 -NTE O1 NC SING 1.240 0.020 1.240 0.020 -NTE O2 NC DOUB 1.240 0.020 1.240 0.020 -NTE NA C1A SING 1.382 0.010 1.382 0.010 -NTE NA C4A SING 1.382 0.010 1.382 0.010 -NTE NB C1B SING 1.382 0.010 1.382 0.010 -NTE NB C4B DOUB 1.382 0.010 1.382 0.010 -NTE NC CBB SING 1.438 0.010 1.438 0.010 -NTE ND C1D DOUB 1.382 0.010 1.382 0.010 -NTE ND C4D SING 1.382 0.010 1.382 0.010 -NTE C1A C2A DOUB 1.446 0.016 1.446 0.016 -NTE C1A CHA SING 1.382 0.019 1.382 0.019 -NTE O1A CGA SING 1.311 0.019 1.311 0.019 -NTE C1B C2B SING 1.418 0.020 1.418 0.020 -NTE C1B CHB DOUB 1.382 0.019 1.382 0.019 -NTE C1C C2C SING 1.418 0.020 1.418 0.020 -NTE C1C CHC DOUB 1.382 0.019 1.382 0.019 -NTE C1D C2D SING 1.418 0.020 1.418 0.020 -NTE C1D CHD SING 1.382 0.019 1.382 0.019 -NTE O1D CGD DOUB 1.211 0.019 1.211 0.019 -NTE C2A C3A SING 1.362 0.020 1.362 0.020 -NTE C2A CAA SING 1.505 0.013 1.505 0.013 -NTE O2A CGA DOUB 1.211 0.019 1.211 0.019 -NTE C2B C3B DOUB 1.446 0.018 1.446 0.018 -NTE C2B CMB SING 1.501 0.014 1.501 0.014 -NTE C2C C3C DOUB 1.446 0.018 1.446 0.018 -NTE C2C CMC SING 1.501 0.014 1.501 0.014 -NTE C2D C3D DOUB 1.362 0.020 1.362 0.020 -NTE C2D CMD SING 1.501 0.014 1.501 0.014 -NTE O2D CGD SING 1.311 0.019 1.311 0.019 -NTE C3A C4A DOUB 1.418 0.020 1.418 0.020 -NTE C3A CMA SING 1.501 0.014 1.501 0.014 -NTE C3B C4B SING 1.452 0.016 1.452 0.016 -NTE C3B CAB SING 1.427 0.020 1.427 0.020 -NTE C3C C4C SING 1.452 0.016 1.452 0.016 -NTE C3C CAC SING 1.427 0.020 1.427 0.020 -NTE C3D C4D SING 1.446 0.016 1.446 0.016 -NTE C3D CAD SING 1.505 0.013 1.505 0.013 -NTE C4A CHB SING 1.382 0.019 1.382 0.019 -NTE C4B CHC SING 1.382 0.019 1.382 0.019 -NTE C4C CHD DOUB 1.382 0.019 1.382 0.019 -NTE C4D CHA DOUB 1.382 0.019 1.382 0.019 -NTE CAA CBA SING 1.523 0.011 1.523 0.011 -NTE CAB CBB DOUB 1.346 0.020 1.346 0.020 -NTE CAC CBC DOUB 1.278 0.020 1.278 0.020 -NTE CAD CBD SING 1.523 0.011 1.523 0.011 -NTE CBA CGA SING 1.500 0.012 1.500 0.012 -NTE CBD CGD SING 1.500 0.012 1.500 0.012 -NTE O1A H1 SING 0.970 0.012 0.888 0.020 -NTE O2D H2 SING 0.970 0.012 0.888 0.020 -NTE CAA HAA SING 1.089 0.010 0.982 0.017 -NTE CAA HAAA SING 1.089 0.010 0.982 0.017 -NTE CAB HAB SING 1.082 0.013 0.943 0.020 -NTE CAC HAC SING 1.082 0.013 0.943 0.020 -NTE CAD HAD SING 1.089 0.010 0.982 0.017 -NTE CAD HADA SING 1.089 0.010 0.982 0.017 -NTE CBA HBA SING 1.089 0.010 0.978 0.020 -NTE CBA HBAA SING 1.089 0.010 0.978 0.020 -NTE CBB HBB SING 1.082 0.013 0.949 0.020 -NTE CBC HBC SING 1.082 0.013 0.949 0.020 -NTE CBC HBCA SING 1.082 0.013 0.949 0.020 -NTE CBD HBD SING 1.089 0.010 0.978 0.020 -NTE CBD HBDA SING 1.089 0.010 0.978 0.020 -NTE CHA HHA SING 1.082 0.013 0.948 0.020 -NTE CHB HHB SING 1.082 0.013 0.948 0.020 -NTE CHC HHC SING 1.082 0.013 0.948 0.020 -NTE CHD HHD SING 1.082 0.013 0.948 0.020 -NTE CMA HMA SING 1.089 0.010 0.969 0.019 -NTE CMA HMAA SING 1.089 0.010 0.969 0.019 -NTE CMA HMAB SING 1.089 0.010 0.969 0.019 -NTE CMB HMB SING 1.089 0.010 0.969 0.019 -NTE CMB HMBA SING 1.089 0.010 0.969 0.019 -NTE CMB HMBB SING 1.089 0.010 0.969 0.019 -NTE CMC HMC SING 1.089 0.010 0.969 0.019 -NTE CMC HMCA SING 1.089 0.010 0.969 0.019 -NTE CMC HMCB SING 1.089 0.010 0.969 0.019 -NTE CMD HMD SING 1.089 0.010 0.969 0.019 -NTE CMD HMDA SING 1.089 0.010 0.969 0.019 -NTE CMD HMDB SING 1.089 0.010 0.969 0.019 +NTE N FE SING n 2.04 0.09 2.04 0.09 +NTE FE NA SING n 2.03 0.09 2.03 0.09 +NTE FE NB SING n 2.03 0.09 2.03 0.09 +NTE FE ND SING n 2.03 0.09 2.03 0.09 +NTE N C1C SINGLE y 1.350 0.0200 1.350 0.0200 +NTE N C4C SINGLE y 1.388 0.0142 1.388 0.0142 +NTE O1 NC SINGLE n 1.229 0.0200 1.229 0.0200 +NTE O2 NC DOUBLE n 1.229 0.0200 1.229 0.0200 +NTE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +NTE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +NTE NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +NTE NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +NTE NC CBB SINGLE n 1.433 0.0100 1.433 0.0100 +NTE ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +NTE ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +NTE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +NTE C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +NTE O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +NTE C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +NTE C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +NTE C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +NTE C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +NTE C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +NTE C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +NTE O1D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +NTE C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +NTE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +NTE O2A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 +NTE C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +NTE C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +NTE C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +NTE C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +NTE C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +NTE C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +NTE O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 +NTE C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +NTE C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +NTE C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +NTE C3B CAB SINGLE n 1.445 0.0100 1.445 0.0100 +NTE C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +NTE C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +NTE C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +NTE C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +NTE C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +NTE C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +NTE C4C CHD SINGLE n 1.407 0.0200 1.407 0.0200 +NTE C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +NTE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +NTE CAB CBB DOUBLE n 1.321 0.0100 1.321 0.0100 +NTE CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +NTE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +NTE CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +NTE CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +NTE CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +NTE CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +NTE CAB HAB SINGLE n 1.085 0.0150 0.942 0.0200 +NTE CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +NTE CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +NTE CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +NTE CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +NTE CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +NTE CBB HBB SINGLE n 1.085 0.0150 0.939 0.0121 +NTE CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +NTE CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +NTE CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +NTE CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +NTE CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +NTE CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +NTE CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +NTE CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +NTE CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +NTE CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -198,155 +276,145 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NTE FE N C1C 118.172 3.00 -NTE FE N C4C 118.172 3.00 -NTE C1C N C4C 105.639 3.04 -NTE N FE NA 109.471 3.00 -NTE N FE NB 109.471 3.00 -NTE N FE ND 109.471 3.00 -NTE NA FE NB 109.471 3.00 -NTE NA FE ND 109.471 3.00 -NTE NB FE ND 109.471 3.00 -NTE FE NA C1A 118.172 3.00 -NTE FE NA C4A 118.172 3.00 -NTE C1A NA C4A 106.556 0.24 -NTE FE NB C1B 118.172 3.00 -NTE FE NB C4B 118.172 3.00 -NTE C1B NB C4B 105.639 0.24 -NTE O1 NC O2 122.186 1.84 -NTE O1 NC CBB 118.907 1.77 -NTE O2 NC CBB 118.907 1.77 -NTE FE ND C1D 118.172 3.00 -NTE FE ND C4D 118.172 3.00 -NTE C1D ND C4D 106.556 0.24 -NTE NA C1A C2A 109.854 0.74 -NTE NA C1A CHA 120.386 0.83 -NTE C2A C1A CHA 129.760 1.03 -NTE CGA O1A H1 110.447 3.00 -NTE NB C1B C2B 108.936 0.74 -NTE NB C1B CHB 120.386 0.83 -NTE C2B C1B CHB 130.678 2.29 -NTE N C1C C2C 108.936 0.74 -NTE N C1C CHC 120.386 0.83 -NTE C2C C1C CHC 130.678 2.29 -NTE ND C1D C2D 109.854 0.74 -NTE ND C1D CHD 120.386 0.83 -NTE C2D C1D CHD 129.760 2.29 -NTE C1A C2A C3A 105.664 2.79 -NTE C1A C2A CAA 125.558 0.97 -NTE C3A C2A CAA 128.778 0.89 -NTE C1B C2B C3B 107.024 0.36 -NTE C1B C2B CMB 125.552 1.61 -NTE C3B C2B CMB 127.424 1.91 -NTE C1C C2C C3C 107.024 0.36 -NTE C1C C2C CMC 125.552 1.61 -NTE C3C C2C CMC 127.424 1.91 -NTE C1D C2D C3D 108.072 1.88 -NTE C1D C2D CMD 125.896 1.61 -NTE C3D C2D CMD 126.032 2.46 -NTE CGD O2D H2 110.447 3.00 -NTE C2A C3A C4A 108.072 1.88 -NTE C2A C3A CMA 126.032 2.46 -NTE C4A C3A CMA 125.896 1.61 -NTE C2B C3B C4B 107.284 0.51 -NTE C2B C3B CAB 125.632 3.00 -NTE C4B C3B CAB 127.084 3.00 -NTE C2C C3C C4C 107.284 0.51 -NTE C2C C3C CAC 125.632 3.00 -NTE C4C C3C CAC 127.084 3.00 -NTE C2D C3D C4D 105.664 2.79 -NTE C2D C3D CAD 128.778 0.89 -NTE C4D C3D CAD 125.558 0.97 -NTE NA C4A C3A 109.854 0.74 -NTE NA C4A CHB 120.386 0.83 -NTE C3A C4A CHB 129.760 2.29 -NTE NB C4B C3B 111.117 3.00 -NTE NB C4B CHC 120.386 0.83 -NTE C3B C4B CHC 128.497 3.00 -NTE N C4C C3C 111.117 3.00 -NTE N C4C CHD 120.386 0.83 -NTE C3C C4C CHD 128.497 3.00 -NTE ND C4D C3D 109.854 0.74 -NTE ND C4D CHA 120.386 0.83 -NTE C3D C4D CHA 129.760 1.03 -NTE C2A CAA CBA 113.577 0.19 -NTE C2A CAA HAA 108.929 0.59 -NTE C2A CAA HAAA 108.929 0.59 -NTE CBA CAA HAA 109.002 1.44 -NTE CBA CAA HAAA 109.002 1.44 -NTE HAA CAA HAAA 107.813 0.92 -NTE C3B CAB CBB 126.997 0.89 -NTE C3B CAB HAB 115.318 0.94 -NTE CBB CAB HAB 117.684 1.68 -NTE C3C CAC CBC 127.851 3.00 -NTE C3C CAC HAC 116.248 0.94 -NTE CBC CAC HAC 115.901 1.67 -NTE C3D CAD CBD 113.577 0.19 -NTE C3D CAD HAD 108.929 0.59 -NTE C3D CAD HADA 108.929 0.59 -NTE CBD CAD HAD 109.002 1.44 -NTE CBD CAD HADA 109.002 1.44 -NTE HAD CAD HADA 107.813 0.92 -NTE CAA CBA CGA 113.874 1.88 -NTE CAA CBA HBA 108.801 1.64 -NTE CAA CBA HBAA 108.801 1.64 -NTE CGA CBA HBA 108.528 0.87 -NTE CGA CBA HBAA 108.528 0.87 -NTE HBA CBA HBAA 107.724 1.61 -NTE NC CBB CAB 121.603 0.71 -NTE NC CBB HBB 119.232 3.00 -NTE CAB CBB HBB 119.166 1.71 -NTE CAC CBC HBC 120.057 3.00 -NTE CAC CBC HBCA 120.057 3.00 -NTE HBC CBC HBCA 119.886 2.37 -NTE CAD CBD CGD 113.874 1.88 -NTE CAD CBD HBD 108.801 1.64 -NTE CAD CBD HBDA 108.801 1.64 -NTE CGD CBD HBD 108.528 0.87 -NTE CGD CBD HBDA 108.528 0.87 -NTE HBD CBD HBDA 107.724 1.61 -NTE O1A CGA O2A 122.931 1.34 -NTE O1A CGA CBA 113.315 1.57 -NTE O2A CGA CBA 123.754 1.42 -NTE O1D CGD O2D 122.931 1.34 -NTE O1D CGD CBD 123.754 1.42 -NTE O2D CGD CBD 113.315 1.57 -NTE C1A CHA C4D 124.711 1.50 -NTE C1A CHA HHA 117.644 0.74 -NTE C4D CHA HHA 117.644 0.74 -NTE C1B CHB C4A 124.711 1.50 -NTE C1B CHB HHB 117.644 0.74 -NTE C4A CHB HHB 117.644 0.74 -NTE C1C CHC C4B 124.711 1.50 -NTE C1C CHC HHC 117.644 0.74 -NTE C4B CHC HHC 117.644 0.74 -NTE C1D CHD C4C 124.711 1.50 -NTE C1D CHD HHD 117.644 0.74 -NTE C4C CHD HHD 117.644 0.74 -NTE C3A CMA HMA 109.504 0.31 -NTE C3A CMA HMAA 109.504 0.31 -NTE C3A CMA HMAB 109.504 0.31 -NTE HMA CMA HMAA 109.268 1.46 -NTE HMA CMA HMAB 109.268 1.46 -NTE HMAA CMA HMAB 109.268 1.46 -NTE C2B CMB HMB 109.504 0.31 -NTE C2B CMB HMBA 109.504 0.31 -NTE C2B CMB HMBB 109.504 0.31 -NTE HMB CMB HMBA 109.268 1.46 -NTE HMB CMB HMBB 109.268 1.46 -NTE HMBA CMB HMBB 109.268 1.46 -NTE C2C CMC HMC 109.504 0.31 -NTE C2C CMC HMCA 109.504 0.31 -NTE C2C CMC HMCB 109.504 0.31 -NTE HMC CMC HMCA 109.268 1.46 -NTE HMC CMC HMCB 109.268 1.46 -NTE HMCA CMC HMCB 109.268 1.46 -NTE C2D CMD HMD 109.504 0.31 -NTE C2D CMD HMDA 109.504 0.31 -NTE C2D CMD HMDB 109.504 0.31 -NTE HMD CMD HMDA 109.268 1.46 -NTE HMD CMD HMDB 109.268 1.46 -NTE HMDA CMD HMDB 109.268 1.46 +NTE C1C N C4C 105.796 3.00 +NTE C1A NA C4A 105.249 3.00 +NTE C1B NB C4B 105.796 3.00 +NTE O1 NC O2 122.857 1.96 +NTE O1 NC CBB 118.572 2.26 +NTE O2 NC CBB 118.572 2.26 +NTE C1D ND C4D 105.249 3.00 +NTE NA C1A C2A 108.743 1.50 +NTE NA C1A CHA 122.751 3.00 +NTE C2A C1A CHA 128.506 3.00 +NTE NB C1B C2B 109.291 1.50 +NTE NB C1B CHB 122.477 3.00 +NTE C2B C1B CHB 128.232 3.00 +NTE N C1C C2C 109.291 1.50 +NTE N C1C CHC 122.477 3.00 +NTE C2C C1C CHC 128.232 3.00 +NTE ND C1D C2D 108.743 1.50 +NTE ND C1D CHD 122.751 3.00 +NTE C2D C1D CHD 128.506 3.00 +NTE C1A C2A C3A 108.632 3.00 +NTE C1A C2A CAA 125.377 3.00 +NTE C3A C2A CAA 125.990 1.50 +NTE C1B C2B C3B 108.186 3.00 +NTE C1B C2B CMB 126.778 1.50 +NTE C3B C2B CMB 125.036 3.00 +NTE C1C C2C C3C 108.186 3.00 +NTE C1C C2C CMC 126.778 1.50 +NTE C3C C2C CMC 125.036 3.00 +NTE C1D C2D C3D 108.632 3.00 +NTE C1D C2D CMD 126.624 1.50 +NTE C3D C2D CMD 124.744 3.00 +NTE C2A C3A C4A 108.632 3.00 +NTE C2A C3A CMA 124.744 3.00 +NTE C4A C3A CMA 126.624 1.50 +NTE C2B C3B C4B 107.432 3.00 +NTE C2B C3B CAB 125.770 3.00 +NTE C4B C3B CAB 126.798 3.00 +NTE C2C C3C C4C 107.432 3.00 +NTE C2C C3C CAC 125.770 3.00 +NTE C4C C3C CAC 126.798 3.00 +NTE C2D C3D C4D 108.632 3.00 +NTE C2D C3D CAD 125.990 1.50 +NTE C4D C3D CAD 125.377 3.00 +NTE NA C4A C3A 108.743 1.50 +NTE NA C4A CHB 122.751 3.00 +NTE C3A C4A CHB 128.506 3.00 +NTE NB C4B C3B 109.294 2.29 +NTE NB C4B CHC 121.757 3.00 +NTE C3B C4B CHC 128.949 3.00 +NTE N C4C C3C 109.294 2.29 +NTE N C4C CHD 121.757 3.00 +NTE C3C C4C CHD 128.949 3.00 +NTE ND C4D C3D 108.743 1.50 +NTE ND C4D CHA 122.751 3.00 +NTE C3D C4D CHA 128.506 3.00 +NTE C2A CAA CBA 113.932 3.00 +NTE C2A CAA HAA 109.001 1.50 +NTE C2A CAA HAAA 109.001 1.50 +NTE CBA CAA HAA 108.631 1.50 +NTE CBA CAA HAAA 108.631 1.50 +NTE HAA CAA HAAA 107.419 2.31 +NTE C3B CAB CBB 126.322 3.00 +NTE C3B CAB HAB 115.752 1.61 +NTE CBB CAB HAB 117.926 3.00 +NTE C3C CAC CBC 127.109 3.00 +NTE C3C CAC HAC 116.019 1.61 +NTE CBC CAC HAC 116.872 2.59 +NTE C3D CAD CBD 113.932 3.00 +NTE C3D CAD HAD 109.001 1.50 +NTE C3D CAD HADA 109.001 1.50 +NTE CBD CAD HAD 108.631 1.50 +NTE CBD CAD HADA 108.631 1.50 +NTE HAD CAD HADA 107.419 2.31 +NTE CAA CBA CGA 114.716 3.00 +NTE CAA CBA HBA 108.790 1.50 +NTE CAA CBA HBAA 108.790 1.50 +NTE CGA CBA HBA 108.586 1.50 +NTE CGA CBA HBAA 108.586 1.50 +NTE HBA CBA HBAA 107.505 1.50 +NTE NC CBB CAB 121.024 1.50 +NTE NC CBB HBB 119.792 1.50 +NTE CAB CBB HBB 119.184 2.21 +NTE CAC CBC HBC 119.970 1.50 +NTE CAC CBC HBCA 119.970 1.50 +NTE HBC CBC HBCA 120.061 1.50 +NTE CAD CBD CGD 114.716 3.00 +NTE CAD CBD HBD 108.790 1.50 +NTE CAD CBD HBDA 108.790 1.50 +NTE CGD CBD HBD 108.586 1.50 +NTE CGD CBD HBDA 108.586 1.50 +NTE HBD CBD HBDA 107.505 1.50 +NTE O1A CGA O2A 124.063 1.82 +NTE O1A CGA CBA 117.968 3.00 +NTE O2A CGA CBA 117.968 3.00 +NTE O1D CGD O2D 124.063 1.82 +NTE O1D CGD CBD 117.968 3.00 +NTE O2D CGD CBD 117.968 3.00 +NTE C1A CHA C4D 124.237 3.00 +NTE C1A CHA HHA 117.882 3.00 +NTE C4D CHA HHA 117.882 3.00 +NTE C1B CHB C4A 124.237 3.00 +NTE C1B CHB HHB 117.882 3.00 +NTE C4A CHB HHB 117.882 3.00 +NTE C1C CHC C4B 124.237 3.00 +NTE C1C CHC HHC 117.882 3.00 +NTE C4B CHC HHC 117.882 3.00 +NTE C1D CHD C4C 124.237 3.00 +NTE C1D CHD HHD 117.882 3.00 +NTE C4C CHD HHD 117.882 3.00 +NTE C3A CMA HMA 109.572 1.50 +NTE C3A CMA HMAA 109.572 1.50 +NTE C3A CMA HMAB 109.572 1.50 +NTE HMA CMA HMAA 109.322 1.87 +NTE HMA CMA HMAB 109.322 1.87 +NTE HMAA CMA HMAB 109.322 1.87 +NTE C2B CMB HMB 109.572 1.50 +NTE C2B CMB HMBA 109.572 1.50 +NTE C2B CMB HMBB 109.572 1.50 +NTE HMB CMB HMBA 109.322 1.87 +NTE HMB CMB HMBB 109.322 1.87 +NTE HMBA CMB HMBB 109.322 1.87 +NTE C2C CMC HMC 109.572 1.50 +NTE C2C CMC HMCA 109.572 1.50 +NTE C2C CMC HMCB 109.572 1.50 +NTE HMC CMC HMCA 109.322 1.87 +NTE HMC CMC HMCB 109.322 1.87 +NTE HMCA CMC HMCB 109.322 1.87 +NTE C2D CMD HMD 109.572 1.50 +NTE C2D CMD HMDA 109.572 1.50 +NTE C2D CMD HMDB 109.572 1.50 +NTE HMD CMD HMDA 109.322 1.87 +NTE HMD CMD HMDB 109.322 1.87 +NTE HMDA CMD HMDB 109.322 1.87 +NTE N FE NB 89.772 6.92 +NTE N FE NA 172.479 12.514 +NTE N FE ND 89.772 6.92 +NTE NB FE NA 89.772 6.92 +NTE NB FE ND 172.479 12.514 +NTE NA FE ND 89.772 6.92 loop_ _chem_comp_tor.comp_id @@ -358,315 +426,200 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NTE P_sp2_sp2_1 C2A C1A NA C4A 0.000 10.00 2 -NTE sp2_sp2_1 C2A C1A NA FE 180.000 5.00 2 -NTE P_sp2_sp2_2 CHA C1A NA C4A 180.000 10.00 2 -NTE sp2_sp2_2 CHA C1A NA FE 0.000 5.00 2 -NTE P_sp2_sp2_3 NA C1A C2A C3A 0.000 10.00 2 -NTE P_sp2_sp2_4 NA C1A C2A CAA 180.000 10.00 2 -NTE P_sp2_sp2_5 CHA C1A C2A C3A 180.000 10.00 2 -NTE P_sp2_sp2_6 CHA C1A C2A CAA 0.000 10.00 2 -NTE P_sp2_sp2_7 C1A C2A C3A C4A 0.000 10.00 2 -NTE P_sp2_sp2_8 C1A C2A C3A CMA 180.000 10.00 2 -NTE P_sp2_sp2_9 CAA C2A C3A C4A 180.000 10.00 2 -NTE P_sp2_sp2_10 CAA C2A C3A CMA 0.000 10.00 2 -NTE P_sp2_sp2_11 C2A C3A C4A NA 0.000 10.00 2 -NTE P_sp2_sp2_12 C2A C3A C4A CHB 180.000 10.00 2 -NTE P_sp2_sp2_13 CMA C3A C4A NA 180.000 10.00 2 -NTE P_sp2_sp2_14 CMA C3A C4A CHB 0.000 10.00 2 -NTE other_tor_1 N FE NA C1A 90.000 10.00 1 -NTE other_tor_2 N FE NA C4A -90.000 10.00 1 -NTE P_sp2_sp2_15 C2A C1A NA C4A 0.000 10.00 2 -NTE sp2_sp2_3 C2A C1A NA FE 180.000 5.00 2 -NTE P_sp2_sp2_16 CHA C1A NA C4A 180.000 10.00 2 -NTE sp2_sp2_4 CHA C1A NA FE 0.000 5.00 2 -NTE sp2_sp2_5 NA C1A CHA C4D 0.000 5.00 2 -NTE sp2_sp2_6 NA C1A CHA HHA 180.000 5.00 2 -NTE sp2_sp2_7 C2A C1A CHA C4D 180.000 5.00 2 -NTE sp2_sp2_8 C2A C1A CHA HHA 0.000 5.00 2 -NTE sp2_sp2_9 ND C4D CHA C1A 0.000 5.00 2 -NTE sp2_sp2_10 ND C4D CHA HHA 180.000 5.00 2 -NTE sp2_sp2_11 C3D C4D CHA C1A 180.000 5.00 2 -NTE sp2_sp2_12 C3D C4D CHA HHA 0.000 5.00 2 -NTE P_sp2_sp2_17 C3D C4D ND C1D 0.000 10.00 2 -NTE sp2_sp2_13 C3D C4D ND FE 180.000 5.00 2 -NTE P_sp2_sp2_18 CHA C4D ND C1D 180.000 10.00 2 -NTE sp2_sp2_14 CHA C4D ND FE 0.000 5.00 2 -NTE P_sp2_sp2_19 C2B C1B NB C4B 0.000 10.00 2 -NTE sp2_sp2_15 C2B C1B NB FE 180.000 5.00 2 -NTE P_sp2_sp2_20 CHB C1B NB C4B 180.000 10.00 2 -NTE sp2_sp2_16 CHB C1B NB FE 0.000 5.00 2 -NTE P_sp2_sp2_21 NB C1B C2B C3B 0.000 10.00 2 -NTE P_sp2_sp2_22 NB C1B C2B CMB 180.000 10.00 2 -NTE P_sp2_sp2_23 CHB C1B C2B C3B 180.000 10.00 2 -NTE P_sp2_sp2_24 CHB C1B C2B CMB 0.000 10.00 2 -NTE P_sp2_sp2_25 C1B C2B C3B C4B 0.000 10.00 2 -NTE P_sp2_sp2_26 C1B C2B C3B CAB 180.000 10.00 2 -NTE P_sp2_sp2_27 CMB C2B C3B C4B 180.000 10.00 2 -NTE P_sp2_sp2_28 CMB C2B C3B CAB 0.000 10.00 2 -NTE P_sp2_sp2_29 C2B C3B C4B NB 0.000 10.00 2 -NTE P_sp2_sp2_30 C2B C3B C4B CHC 180.000 10.00 2 -NTE P_sp2_sp2_31 CAB C3B C4B NB 180.000 10.00 2 -NTE P_sp2_sp2_32 CAB C3B C4B CHC 0.000 10.00 2 -NTE other_tor_3 N FE NA C1A 90.000 10.00 1 -NTE other_tor_4 N FE NA C4A -90.000 10.00 1 -NTE P_sp2_sp2_33 C3A C4A NA C1A 0.000 10.00 2 -NTE sp2_sp2_17 C3A C4A NA FE 180.000 5.00 2 -NTE P_sp2_sp2_34 CHB C4A NA C1A 180.000 10.00 2 -NTE sp2_sp2_18 CHB C4A NA FE 0.000 5.00 2 -NTE sp2_sp2_19 NA C4A CHB C1B 0.000 5.00 2 -NTE sp2_sp2_20 NA C4A CHB HHB 180.000 5.00 2 -NTE sp2_sp2_21 C3A C4A CHB C1B 180.000 5.00 2 -NTE sp2_sp2_22 C3A C4A CHB HHB 0.000 5.00 2 -NTE sp2_sp2_23 NB C1B CHB C4A 0.000 5.00 2 -NTE sp2_sp2_24 NB C1B CHB HHB 180.000 5.00 2 -NTE sp2_sp2_25 C2B C1B CHB C4A 180.000 5.00 2 -NTE sp2_sp2_26 C2B C1B CHB HHB 0.000 5.00 2 -NTE P_sp2_sp2_35 C2B C1B NB C4B 0.000 10.00 2 -NTE sp2_sp2_27 C2B C1B NB FE 180.000 5.00 2 -NTE P_sp2_sp2_36 CHB C1B NB C4B 180.000 10.00 2 -NTE sp2_sp2_28 CHB C1B NB FE 0.000 5.00 2 -NTE P_sp2_sp2_37 C2C C1C N C4C 0.000 10.00 2 -NTE sp2_sp2_29 C2C C1C N FE 180.000 5.00 2 -NTE P_sp2_sp2_38 CHC C1C N C4C 180.000 10.00 2 -NTE sp2_sp2_30 CHC C1C N FE 0.000 5.00 2 -NTE P_sp2_sp2_39 N C1C C2C C3C 0.000 10.00 2 -NTE P_sp2_sp2_40 N C1C C2C CMC 180.000 10.00 2 -NTE P_sp2_sp2_41 CHC C1C C2C C3C 180.000 10.00 2 -NTE P_sp2_sp2_42 CHC C1C C2C CMC 0.000 10.00 2 -NTE P_sp2_sp2_43 C1C C2C C3C C4C 0.000 10.00 2 -NTE P_sp2_sp2_44 C1C C2C C3C CAC 180.000 10.00 2 -NTE P_sp2_sp2_45 CMC C2C C3C C4C 180.000 10.00 2 -NTE P_sp2_sp2_46 CMC C2C C3C CAC 0.000 10.00 2 -NTE P_sp2_sp2_47 C2C C3C C4C N 0.000 10.00 2 -NTE P_sp2_sp2_48 C2C C3C C4C CHD 180.000 10.00 2 -NTE P_sp2_sp2_49 CAC C3C C4C N 180.000 10.00 2 -NTE P_sp2_sp2_50 CAC C3C C4C CHD 0.000 10.00 2 -NTE other_tor_5 NA FE N C1C 90.000 10.00 1 -NTE other_tor_6 NA FE N C4C -90.000 10.00 1 -NTE other_tor_7 N FE NB C4B 0.000 10.00 1 -NTE other_tor_8 N FE NB C1B 180.000 10.00 1 -NTE P_sp2_sp2_51 C3B C4B NB C1B 0.000 10.00 2 -NTE sp2_sp2_31 C3B C4B NB FE 180.000 5.00 2 -NTE P_sp2_sp2_52 CHC C4B NB C1B 180.000 10.00 2 -NTE sp2_sp2_32 CHC C4B NB FE 0.000 5.00 2 -NTE sp2_sp2_33 NB C4B CHC C1C 0.000 5.00 2 -NTE sp2_sp2_34 NB C4B CHC HHC 180.000 5.00 2 -NTE sp2_sp2_35 C3B C4B CHC C1C 180.000 5.00 2 -NTE sp2_sp2_36 C3B C4B CHC HHC 0.000 5.00 2 -NTE sp2_sp2_37 N C1C CHC C4B 0.000 5.00 2 -NTE sp2_sp2_38 N C1C CHC HHC 180.000 5.00 2 -NTE sp2_sp2_39 C2C C1C CHC C4B 180.000 5.00 2 -NTE sp2_sp2_40 C2C C1C CHC HHC 0.000 5.00 2 -NTE P_sp2_sp2_53 C2D C1D ND C4D 0.000 10.00 2 -NTE sp2_sp2_41 C2D C1D ND FE 180.000 5.00 2 -NTE P_sp2_sp2_54 CHD C1D ND C4D 180.000 10.00 2 -NTE sp2_sp2_42 CHD C1D ND FE 0.000 5.00 2 -NTE P_sp2_sp2_55 ND C1D C2D C3D 0.000 10.00 2 -NTE P_sp2_sp2_56 ND C1D C2D CMD 180.000 10.00 2 -NTE P_sp2_sp2_57 CHD C1D C2D C3D 180.000 10.00 2 -NTE P_sp2_sp2_58 CHD C1D C2D CMD 0.000 10.00 2 -NTE P_sp2_sp2_59 C1D C2D C3D C4D 0.000 10.00 2 -NTE P_sp2_sp2_60 C1D C2D C3D CAD 180.000 10.00 2 -NTE P_sp2_sp2_61 CMD C2D C3D C4D 180.000 10.00 2 -NTE P_sp2_sp2_62 CMD C2D C3D CAD 0.000 10.00 2 -NTE P_sp2_sp2_63 C2D C3D C4D ND 0.000 10.00 2 -NTE P_sp2_sp2_64 C2D C3D C4D CHA 180.000 10.00 2 -NTE P_sp2_sp2_65 CAD C3D C4D ND 180.000 10.00 2 -NTE P_sp2_sp2_66 CAD C3D C4D CHA 0.000 10.00 2 -NTE other_tor_9 NA FE N C1C 90.000 10.00 1 -NTE other_tor_10 NA FE N C4C -90.000 10.00 1 -NTE other_tor_11 N FE ND C1D 0.000 10.00 1 -NTE other_tor_12 N FE ND C4D 180.000 10.00 1 -NTE P_sp2_sp2_67 C2D C1D ND C4D 0.000 10.00 2 -NTE sp2_sp2_43 C2D C1D ND FE 180.000 5.00 2 -NTE P_sp2_sp2_68 CHD C1D ND C4D 180.000 10.00 2 -NTE sp2_sp2_44 CHD C1D ND FE 0.000 5.00 2 -NTE sp2_sp2_45 ND C1D CHD C4C 0.000 5.00 2 -NTE sp2_sp2_46 ND C1D CHD HHD 180.000 5.00 2 -NTE sp2_sp2_47 C2D C1D CHD C4C 180.000 5.00 2 -NTE sp2_sp2_48 C2D C1D CHD HHD 0.000 5.00 2 -NTE sp2_sp2_49 N C4C CHD C1D 0.000 5.00 2 -NTE sp2_sp2_50 N C4C CHD HHD 180.000 5.00 2 -NTE sp2_sp2_51 C3C C4C CHD C1D 180.000 5.00 2 -NTE sp2_sp2_52 C3C C4C CHD HHD 0.000 5.00 2 -NTE P_sp2_sp2_69 C3C C4C N C1C 0.000 10.00 2 -NTE sp2_sp2_53 C3C C4C N FE 180.000 5.00 2 -NTE P_sp2_sp2_70 CHD C4C N C1C 180.000 10.00 2 -NTE sp2_sp2_54 CHD C4C N FE 0.000 5.00 2 -NTE sp2_sp2_55 CAB CBB NC O1 180.000 5.00 2 -NTE sp2_sp2_56 CAB CBB NC O2 0.000 5.00 2 -NTE sp2_sp2_57 HBB CBB NC O1 0.000 5.00 2 -NTE sp2_sp2_58 HBB CBB NC O2 180.000 5.00 2 -NTE sp2_sp2_59 O2A CGA O1A H1 180.000 5.00 2 -NTE sp2_sp2_60 CBA CGA O1A H1 0.000 5.00 2 -NTE sp2_sp3_1 C1A C2A CAA HAA 150.000 10.00 6 -NTE sp2_sp3_2 C1A C2A CAA CBA -90.000 10.00 6 -NTE sp2_sp3_3 C1A C2A CAA HAAA 30.000 10.00 6 -NTE sp2_sp3_4 C3A C2A CAA HAA -30.000 10.00 6 -NTE sp2_sp3_5 C3A C2A CAA CBA 90.000 10.00 6 -NTE sp2_sp3_6 C3A C2A CAA HAAA -150.000 10.00 6 -NTE sp2_sp3_7 C1B C2B CMB HMB 150.000 10.00 6 -NTE sp2_sp3_8 C1B C2B CMB HMBA -90.000 10.00 6 -NTE sp2_sp3_9 C1B C2B CMB HMBB 30.000 10.00 6 -NTE sp2_sp3_10 C3B C2B CMB HMB -30.000 10.00 6 -NTE sp2_sp3_11 C3B C2B CMB HMBA 90.000 10.00 6 -NTE sp2_sp3_12 C3B C2B CMB HMBB -150.000 10.00 6 -NTE sp2_sp3_13 C1C C2C CMC HMC 150.000 10.00 6 -NTE sp2_sp3_14 C1C C2C CMC HMCA -90.000 10.00 6 -NTE sp2_sp3_15 C1C C2C CMC HMCB 30.000 10.00 6 -NTE sp2_sp3_16 C3C C2C CMC HMC -30.000 10.00 6 -NTE sp2_sp3_17 C3C C2C CMC HMCA 90.000 10.00 6 -NTE sp2_sp3_18 C3C C2C CMC HMCB -150.000 10.00 6 -NTE sp2_sp3_19 C1D C2D CMD HMD 150.000 10.00 6 -NTE sp2_sp3_20 C1D C2D CMD HMDA -90.000 10.00 6 -NTE sp2_sp3_21 C1D C2D CMD HMDB 30.000 10.00 6 -NTE sp2_sp3_22 C3D C2D CMD HMD -30.000 10.00 6 -NTE sp2_sp3_23 C3D C2D CMD HMDA 90.000 10.00 6 -NTE sp2_sp3_24 C3D C2D CMD HMDB -150.000 10.00 6 -NTE sp2_sp2_61 O1D CGD O2D H2 180.000 5.00 2 -NTE sp2_sp2_62 CBD CGD O2D H2 0.000 5.00 2 -NTE sp2_sp3_25 C2A C3A CMA HMA 150.000 10.00 6 -NTE sp2_sp3_26 C2A C3A CMA HMAA -90.000 10.00 6 -NTE sp2_sp3_27 C2A C3A CMA HMAB 30.000 10.00 6 -NTE sp2_sp3_28 C4A C3A CMA HMA -30.000 10.00 6 -NTE sp2_sp3_29 C4A C3A CMA HMAA 90.000 10.00 6 -NTE sp2_sp3_30 C4A C3A CMA HMAB -150.000 10.00 6 -NTE sp2_sp2_63 C2B C3B CAB CBB 180.000 5.00 2 -NTE sp2_sp2_64 C2B C3B CAB HAB 0.000 5.00 2 -NTE sp2_sp2_65 C4B C3B CAB CBB 0.000 5.00 2 -NTE sp2_sp2_66 C4B C3B CAB HAB 180.000 5.00 2 -NTE sp2_sp2_67 C2C C3C CAC CBC 180.000 5.00 2 -NTE sp2_sp2_68 C2C C3C CAC HAC 0.000 5.00 2 -NTE sp2_sp2_69 C4C C3C CAC CBC 0.000 5.00 2 -NTE sp2_sp2_70 C4C C3C CAC HAC 180.000 5.00 2 -NTE sp2_sp3_31 C2D C3D CAD HAD 150.000 10.00 6 -NTE sp2_sp3_32 C2D C3D CAD CBD -90.000 10.00 6 -NTE sp2_sp3_33 C2D C3D CAD HADA 30.000 10.00 6 -NTE sp2_sp3_34 C4D C3D CAD HAD -30.000 10.00 6 -NTE sp2_sp3_35 C4D C3D CAD CBD 90.000 10.00 6 -NTE sp2_sp3_36 C4D C3D CAD HADA -150.000 10.00 6 -NTE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.00 3 -NTE sp3_sp3_2 C2A CAA CBA HBA -60.000 10.00 3 -NTE sp3_sp3_3 C2A CAA CBA HBAA 60.000 10.00 3 -NTE sp3_sp3_4 HAA CAA CBA CGA 60.000 10.00 3 -NTE sp3_sp3_5 HAA CAA CBA HBA 180.000 10.00 3 -NTE sp3_sp3_6 HAA CAA CBA HBAA -60.000 10.00 3 -NTE sp3_sp3_7 HAAA CAA CBA CGA -60.000 10.00 3 -NTE sp3_sp3_8 HAAA CAA CBA HBA 60.000 10.00 3 -NTE sp3_sp3_9 HAAA CAA CBA HBAA 180.000 10.00 3 -NTE sp2_sp2_71 C3B CAB CBB NC 180.000 5.00 2 -NTE sp2_sp2_72 C3B CAB CBB HBB 0.000 5.00 2 -NTE sp2_sp2_73 HAB CAB CBB NC 0.000 5.00 2 -NTE sp2_sp2_74 HAB CAB CBB HBB 180.000 5.00 2 -NTE sp2_sp2_75 C3C CAC CBC HBC 180.000 5.00 2 -NTE sp2_sp2_76 C3C CAC CBC HBCA 0.000 5.00 2 -NTE sp2_sp2_77 HAC CAC CBC HBC 0.000 5.00 2 -NTE sp2_sp2_78 HAC CAC CBC HBCA 180.000 5.00 2 -NTE sp3_sp3_10 C3D CAD CBD CGD 180.000 10.00 3 -NTE sp3_sp3_11 C3D CAD CBD HBD -60.000 10.00 3 -NTE sp3_sp3_12 C3D CAD CBD HBDA 60.000 10.00 3 -NTE sp3_sp3_13 HAD CAD CBD CGD 60.000 10.00 3 -NTE sp3_sp3_14 HAD CAD CBD HBD 180.000 10.00 3 -NTE sp3_sp3_15 HAD CAD CBD HBDA -60.000 10.00 3 -NTE sp3_sp3_16 HADA CAD CBD CGD -60.000 10.00 3 -NTE sp3_sp3_17 HADA CAD CBD HBD 60.000 10.00 3 -NTE sp3_sp3_18 HADA CAD CBD HBDA 180.000 10.00 3 -NTE sp2_sp3_37 O1A CGA CBA HBA 0.000 10.00 6 -NTE sp2_sp3_38 O1A CGA CBA CAA 120.000 10.00 6 -NTE sp2_sp3_39 O1A CGA CBA HBAA -120.000 10.00 6 -NTE sp2_sp3_40 O2A CGA CBA HBA 180.000 10.00 6 -NTE sp2_sp3_41 O2A CGA CBA CAA -60.000 10.00 6 -NTE sp2_sp3_42 O2A CGA CBA HBAA 60.000 10.00 6 -NTE sp2_sp3_43 O1D CGD CBD HBD 0.000 10.00 6 -NTE sp2_sp3_44 O1D CGD CBD CAD 120.000 10.00 6 -NTE sp2_sp3_45 O1D CGD CBD HBDA -120.000 10.00 6 -NTE sp2_sp3_46 O2D CGD CBD HBD 180.000 10.00 6 -NTE sp2_sp3_47 O2D CGD CBD CAD -60.000 10.00 6 -NTE sp2_sp3_48 O2D CGD CBD HBDA 60.000 10.00 6 +NTE const_29 C2C C1C N C4C 0.000 0.0 1 +NTE const_57 C3C C4C N C1C 0.000 0.0 1 +NTE const_31 N C1C C2C C3C 0.000 0.0 1 +NTE const_34 CHC C1C C2C CMC 0.000 0.0 1 +NTE sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +NTE sp2_sp2_80 N C1C CHC HHC 180.000 5.0 2 +NTE const_45 ND C1D C2D C3D 0.000 0.0 1 +NTE const_48 CHD C1D C2D CMD 0.000 0.0 1 +NTE sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +NTE sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 +NTE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +NTE const_10 CAA C2A C3A CMA 0.000 0.0 1 +NTE sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +NTE const_21 C1B C2B C3B C4B 0.000 0.0 1 +NTE const_24 CMB C2B C3B CAB 0.000 0.0 1 +NTE sp2_sp3_7 C1B C2B CMB HMB 150.000 20.0 6 +NTE const_35 C1C C2C C3C C4C 0.000 0.0 1 +NTE const_38 CMC C2C C3C CAC 0.000 0.0 1 +NTE sp2_sp3_13 C1C C2C CMC HMC 150.000 20.0 6 +NTE const_49 C1D C2D C3D C4D 0.000 0.0 1 +NTE const_52 CMD C2D C3D CAD 0.000 0.0 1 +NTE sp2_sp3_19 C1D C2D CMD HMD 150.000 20.0 6 +NTE const_11 C2A C3A C4A NA 0.000 0.0 1 +NTE const_14 CMA C3A C4A CHB 0.000 0.0 1 +NTE sp2_sp3_25 C2A C3A CMA HMA 150.000 20.0 6 +NTE const_25 C2B C3B C4B NB 0.000 0.0 1 +NTE const_28 CAB C3B C4B CHC 0.000 0.0 1 +NTE sp2_sp2_85 C2B C3B CAB CBB 180.000 5.0 2 +NTE sp2_sp2_88 C4B C3B CAB HAB 180.000 5.0 2 +NTE const_39 C2C C3C C4C N 0.000 0.0 1 +NTE const_42 CAC C3C C4C CHD 0.000 0.0 1 +NTE sp2_sp2_89 C2C C3C CAC CBC 180.000 5.0 2 +NTE sp2_sp2_92 C4C C3C CAC HAC 180.000 5.0 2 +NTE const_53 C2D C3D C4D ND 0.000 0.0 1 +NTE const_56 CAD C3D C4D CHA 0.000 0.0 1 +NTE sp2_sp3_32 C2D C3D CAD CBD -90.000 20.0 6 +NTE sp2_sp2_93 C3A C4A CHB C1B 180.000 5.0 2 +NTE sp2_sp2_96 NA C4A CHB HHB 180.000 5.0 2 +NTE sp2_sp2_97 C3B C4B CHC C1C 180.000 5.0 2 +NTE sp2_sp2_100 NB C4B CHC HHC 180.000 5.0 2 +NTE sp2_sp2_101 C3C C4C CHD C1D 180.000 5.0 2 +NTE sp2_sp2_104 N C4C CHD HHD 180.000 5.0 2 +NTE sp2_sp2_105 C3D C4D CHA C1A 180.000 5.0 2 +NTE sp2_sp2_108 ND C4D CHA HHA 180.000 5.0 2 +NTE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +NTE sp2_sp2_109 C3B CAB CBB NC 180.000 5.0 2 +NTE sp2_sp2_112 HAB CAB CBB HBB 180.000 5.0 2 +NTE sp2_sp2_113 C3C CAC CBC HBC 180.000 5.0 2 +NTE sp2_sp2_116 HAC CAC CBC HBCA 180.000 5.0 2 +NTE sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +NTE sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 +NTE sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +NTE const_59 C3A C4A NA C1A 0.000 0.0 1 +NTE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +NTE const_61 C3B C4B NB C1B 0.000 0.0 1 +NTE const_15 C2B C1B NB C4B 0.000 0.0 1 +NTE sp2_sp2_63 CAB CBB NC O1 180.000 5.0 2 +NTE sp2_sp2_66 HBB CBB NC O2 180.000 5.0 2 +NTE const_43 C2D C1D ND C4D 0.000 0.0 1 +NTE const_67 C3D C4D ND C1D 0.000 0.0 1 +NTE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +NTE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +NTE sp2_sp2_69 C2A C1A CHA C4D 180.000 5.0 2 +NTE sp2_sp2_72 NA C1A CHA HHA 180.000 5.0 2 +NTE const_17 NB C1B C2B C3B 0.000 0.0 1 +NTE const_20 CHB C1B C2B CMB 0.000 0.0 1 +NTE sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 +NTE sp2_sp2_76 NB C1B CHB HHB 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NTE plan-1 CBB 0.020 -NTE plan-1 NC 0.020 -NTE plan-1 O1 0.020 -NTE plan-1 O2 0.020 -NTE plan-2 C1A 0.020 -NTE plan-2 C2A 0.020 -NTE plan-2 C3A 0.020 -NTE plan-2 C4A 0.020 -NTE plan-2 CAA 0.020 -NTE plan-2 CHA 0.020 -NTE plan-2 CHB 0.020 -NTE plan-2 CMA 0.020 -NTE plan-2 NA 0.020 -NTE plan-3 C1B 0.020 -NTE plan-3 C2B 0.020 -NTE plan-3 C3B 0.020 -NTE plan-3 C4B 0.020 -NTE plan-3 CAB 0.020 -NTE plan-3 CHB 0.020 -NTE plan-3 CHC 0.020 -NTE plan-3 CMB 0.020 -NTE plan-3 NB 0.020 -NTE plan-4 C1C 0.020 -NTE plan-4 C2C 0.020 -NTE plan-4 C3C 0.020 -NTE plan-4 C4C 0.020 -NTE plan-4 CAC 0.020 -NTE plan-4 CHC 0.020 -NTE plan-4 CHD 0.020 -NTE plan-4 CMC 0.020 -NTE plan-4 N 0.020 -NTE plan-5 C1D 0.020 -NTE plan-5 C2D 0.020 -NTE plan-5 C3D 0.020 -NTE plan-5 C4D 0.020 -NTE plan-5 CAD 0.020 -NTE plan-5 CHA 0.020 -NTE plan-5 CHD 0.020 -NTE plan-5 CMD 0.020 -NTE plan-5 ND 0.020 -NTE plan-6 C3B 0.020 -NTE plan-6 CAB 0.020 -NTE plan-6 CBB 0.020 -NTE plan-6 HAB 0.020 -NTE plan-7 C3C 0.020 -NTE plan-7 CAC 0.020 -NTE plan-7 CBC 0.020 -NTE plan-7 HAC 0.020 -NTE plan-8 CAB 0.020 -NTE plan-8 CBB 0.020 -NTE plan-8 HBB 0.020 -NTE plan-8 NC 0.020 -NTE plan-9 CAC 0.020 -NTE plan-9 CBC 0.020 -NTE plan-9 HBC 0.020 -NTE plan-9 HBCA 0.020 -NTE plan-10 CBA 0.020 -NTE plan-10 CGA 0.020 -NTE plan-10 O1A 0.020 -NTE plan-10 O2A 0.020 -NTE plan-11 CBD 0.020 -NTE plan-11 CGD 0.020 -NTE plan-11 O1D 0.020 -NTE plan-11 O2D 0.020 -NTE plan-12 C1A 0.020 -NTE plan-12 C4D 0.020 -NTE plan-12 CHA 0.020 -NTE plan-12 HHA 0.020 -NTE plan-13 C1B 0.020 -NTE plan-13 C4A 0.020 -NTE plan-13 CHB 0.020 -NTE plan-13 HHB 0.020 -NTE plan-14 C1C 0.020 -NTE plan-14 C4B 0.020 -NTE plan-14 CHC 0.020 -NTE plan-14 HHC 0.020 -NTE plan-15 C1D 0.020 -NTE plan-15 C4C 0.020 -NTE plan-15 CHD 0.020 -NTE plan-15 HHD 0.020 +NTE plan-1 C1C 0.020 +NTE plan-1 C2C 0.020 +NTE plan-1 C3C 0.020 +NTE plan-1 C4C 0.020 +NTE plan-1 CAC 0.020 +NTE plan-1 CHC 0.020 +NTE plan-1 CHD 0.020 +NTE plan-1 CMC 0.020 +NTE plan-1 N 0.020 +NTE plan-2 C1D 0.020 +NTE plan-2 C2D 0.020 +NTE plan-2 C3D 0.020 +NTE plan-2 C4D 0.020 +NTE plan-2 CAD 0.020 +NTE plan-2 CHA 0.020 +NTE plan-2 CHD 0.020 +NTE plan-2 CMD 0.020 +NTE plan-2 ND 0.020 +NTE plan-3 C1A 0.020 +NTE plan-3 C2A 0.020 +NTE plan-3 C3A 0.020 +NTE plan-3 C4A 0.020 +NTE plan-3 CAA 0.020 +NTE plan-3 CHA 0.020 +NTE plan-3 CHB 0.020 +NTE plan-3 CMA 0.020 +NTE plan-3 NA 0.020 +NTE plan-4 C1B 0.020 +NTE plan-4 C2B 0.020 +NTE plan-4 C3B 0.020 +NTE plan-4 C4B 0.020 +NTE plan-4 CAB 0.020 +NTE plan-4 CHB 0.020 +NTE plan-4 CHC 0.020 +NTE plan-4 CMB 0.020 +NTE plan-4 NB 0.020 +NTE plan-5 CBB 0.020 +NTE plan-5 NC 0.020 +NTE plan-5 O1 0.020 +NTE plan-5 O2 0.020 +NTE plan-6 C3B 0.020 +NTE plan-6 CAB 0.020 +NTE plan-6 CBB 0.020 +NTE plan-6 HAB 0.020 +NTE plan-7 C3C 0.020 +NTE plan-7 CAC 0.020 +NTE plan-7 CBC 0.020 +NTE plan-7 HAC 0.020 +NTE plan-8 CAB 0.020 +NTE plan-8 CBB 0.020 +NTE plan-8 HBB 0.020 +NTE plan-8 NC 0.020 +NTE plan-9 CAC 0.020 +NTE plan-9 CBC 0.020 +NTE plan-9 HBC 0.020 +NTE plan-9 HBCA 0.020 +NTE plan-10 CBA 0.020 +NTE plan-10 CGA 0.020 +NTE plan-10 O1A 0.020 +NTE plan-10 O2A 0.020 +NTE plan-11 CBD 0.020 +NTE plan-11 CGD 0.020 +NTE plan-11 O1D 0.020 +NTE plan-11 O2D 0.020 +NTE plan-12 C1A 0.020 +NTE plan-12 C4D 0.020 +NTE plan-12 CHA 0.020 +NTE plan-12 HHA 0.020 +NTE plan-13 C1B 0.020 +NTE plan-13 C4A 0.020 +NTE plan-13 CHB 0.020 +NTE plan-13 HHB 0.020 +NTE plan-14 C1C 0.020 +NTE plan-14 C4B 0.020 +NTE plan-14 CHC 0.020 +NTE plan-14 HHC 0.020 +NTE plan-15 C1D 0.020 +NTE plan-15 C4C 0.020 +NTE plan-15 CHD 0.020 +NTE plan-15 HHD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NTE ring-1 N YES +NTE ring-1 C1C YES +NTE ring-1 C2C YES +NTE ring-1 C3C YES +NTE ring-1 C4C YES +NTE ring-2 ND YES +NTE ring-2 C1D YES +NTE ring-2 C2D YES +NTE ring-2 C3D YES +NTE ring-2 C4D YES +NTE ring-3 NA YES +NTE ring-3 C1A YES +NTE ring-3 C2A YES +NTE ring-3 C3A YES +NTE ring-3 C4A YES +NTE ring-4 NB YES +NTE ring-4 C1B YES +NTE ring-4 C2B YES +NTE ring-4 C3B YES +NTE ring-4 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NTE acedrg 289 "dictionary generator" +NTE acedrg_database 12 "data source" +NTE rdkit 2019.09.1 "Chemoinformatics tool" +NTE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NTE servalcat 0.4.62 'optimization tool' diff --git a/n/NUF.cif b/n/NUF.cif index e73fd4b09a..f264de9e4a 100644 --- a/n/NUF.cif +++ b/n/NUF.cif @@ -7,201 +7,291 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NUF NUF 'N,N-Bis[4-[[1-(2-ethyl)piperidine]o ' NON-POLYMER 83 45 . +NUF NUF "[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]nickel (II)" NON-POLYMER 82 44 . data_comp_NUF + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NUF C1 C CR66 0 19.852 24.562 4.732 -NUF F1 F F 0.000 27.795 27.686 4.876 -NUF N1 N N 0.000 22.704 25.653 5.090 -NUF O1 O O2 0.000 19.765 25.892 5.017 -NUF NI1 NI NI 0.000 21.354 27.094 5.209 -NUF C2 C CR16 0.000 18.670 23.847 4.587 -NUF F2 F F 0.000 27.408 25.003 4.667 -NUF N2 N N 0.000 22.972 28.269 5.301 -NUF O2 O O2 0.000 20.035 28.589 5.242 -NUF C3 C CR6 0.000 18.707 22.481 4.344 -NUF N3 N NT 0.000 16.515 19.205 1.868 -NUF O3 O O2 0.000 17.554 21.784 4.172 -NUF C4 C CR16 0.000 19.913 21.798 4.247 -NUF N4 N NT 0.000 17.008 36.224 6.138 -NUF O4 O O2 0.000 18.427 33.012 5.064 -NUF C5 C CR16 0.000 21.120 22.453 4.403 -NUF C6 C CR66 0.000 21.150 23.821 4.645 -NUF C7 C CR16 0.000 22.483 24.454 4.792 -NUF C8 C CR56 0.000 24.009 26.136 5.103 -NUF C9 C CR16 0.000 25.084 25.298 4.889 -NUF C10 C CR6 0.000 26.356 25.829 4.827 -NUF C11 C CR6 0.000 26.543 27.196 4.934 -NUF C12 C CR16 0.000 25.442 28.059 5.093 -NUF C13 C CR56 0.000 24.172 27.511 5.205 -NUF C14 C CR16 0.000 22.968 29.536 5.175 -NUF C15 C CR66 0.000 21.753 30.422 5.154 -NUF C16 C CR16 0.000 21.931 31.814 5.102 -NUF C17 C CR16 0.000 20.834 32.684 5.079 -NUF C18 C CR6 0.000 19.529 32.177 5.105 -NUF C19 C CR16 0.000 19.312 30.812 5.145 -NUF C20 C CR66 0.000 20.359 29.911 5.175 -NUF C21 C CH2 0.000 17.645 20.493 3.578 -NUF C22 C CH2 0.000 17.109 20.521 2.151 -NUF C23 C CH2 0.000 16.840 18.779 0.498 -NUF C24 C CH2 0.000 16.335 17.352 0.290 -NUF C25 C CH2 0.000 14.838 17.307 0.513 -NUF C26 C CH2 0.000 14.473 17.877 1.863 -NUF C27 C CH2 0.000 15.052 19.264 2.039 -NUF C28 C CH2 0.000 18.434 34.300 5.675 -NUF C29 C CH2 0.000 16.992 34.806 5.755 -NUF C30 C CH2 0.000 17.997 36.960 5.333 -NUF C31 C CH2 0.000 18.154 38.370 5.899 -NUF C32 C CH2 0.000 16.816 39.102 5.926 -NUF C33 C CH2 0.000 15.696 38.240 6.523 -NUF C34 C CH2 0.000 15.684 36.824 5.941 -NUF H2 H H 0.000 17.720 24.355 4.664 -NUF H4 H H 0.000 19.907 20.737 4.046 -NUF H5 H H 0.000 22.045 21.899 4.336 -NUF H7 H H 0.000 23.345 23.824 4.627 -NUF H9 H H 0.000 24.931 24.235 4.771 -NUF H12 H H 0.000 25.583 29.129 5.127 -NUF H14 H H 0.000 23.928 30.020 5.074 -NUF H16 H H 0.000 22.931 32.221 5.079 -NUF H17 H H 0.000 20.995 33.751 5.041 -NUF H19 H H 0.000 18.298 30.441 5.153 -NUF H21 H H 0.000 18.699 20.178 3.561 -NUF H21A H H 0.000 17.052 19.781 4.171 -NUF H22 H H 0.000 17.928 20.725 1.445 -NUF H22A H H 0.000 16.347 21.308 2.050 -NUF H23 H H 0.000 16.354 19.452 -0.224 -NUF H23A H H 0.000 17.929 18.811 0.349 -NUF H24 H H 0.000 16.562 17.029 -0.737 -NUF H24A H H 0.000 16.832 16.680 1.005 -NUF H25 H H 0.000 14.342 17.899 -0.270 -NUF H25A H H 0.000 14.501 16.261 0.464 -NUF H26 H H 0.000 13.377 17.934 1.943 -NUF H26A H H 0.000 14.873 17.220 2.649 -NUF H27 H H 0.000 14.814 19.637 3.046 -NUF H27A H H 0.000 14.621 19.941 1.287 -NUF H28 H H 0.000 18.861 34.231 6.686 -NUF H28A H H 0.000 19.040 34.994 5.074 -NUF H29 H H 0.000 16.437 34.225 6.506 -NUF H29A H H 0.000 16.504 34.692 4.776 -NUF H30 H H 0.000 18.965 36.438 5.370 -NUF H30A H H 0.000 17.654 37.018 4.290 -NUF H31 H H 0.000 18.544 38.301 6.925 -NUF H31A H H 0.000 18.856 38.933 5.266 -NUF H32 H H 0.000 16.925 40.009 6.539 -NUF H32A H H 0.000 16.541 39.368 4.895 -NUF H33 H H 0.000 15.849 38.171 7.610 -NUF H33A H H 0.000 14.730 38.718 6.302 -NUF H34 H H 0.000 15.451 36.866 4.867 -NUF H34A H H 0.000 14.922 36.218 6.453 +NUF NI1 NI1 NI NI 2.00 21.916 26.793 5.037 +NUF C1 C1 C CR6 0 19.979 25.296 3.732 +NUF F1 F1 F F 0 28.104 26.093 5.640 +NUF N1 N1 N N 0 22.836 25.494 4.080 +NUF O1 O1 O OC -1 20.291 25.946 4.774 +NUF C2 C2 C CR16 0 18.604 25.006 3.486 +NUF F2 F2 F F 0 27.414 23.895 4.265 +NUF N2 N2 N N 0 23.533 27.652 5.432 +NUF O2 O2 O OC -1 21.036 28.036 6.089 +NUF C3 C3 C CR6 0 18.213 24.283 2.368 +NUF N3 N3 N N30 0 15.644 20.584 1.620 +NUF O3 O3 O O 0 16.875 24.031 2.163 +NUF C4 C4 C CR16 0 19.154 23.840 1.454 +NUF N4 N4 N N30 0 17.550 35.162 6.917 +NUF O4 O4 O O 0 19.093 32.306 5.552 +NUF C5 C5 C CR16 0 20.488 24.112 1.674 +NUF C6 C6 C CR6 0 20.931 24.821 2.805 +NUF C7 C7 C C1 0 22.346 25.078 2.974 +NUF C8 C8 C CR6 0 24.206 25.576 4.434 +NUF C9 C9 C CR16 0 25.171 24.614 4.140 +NUF C10 C10 C CR6 0 26.466 24.814 4.550 +NUF C11 C11 C CR6 0 26.819 25.939 5.254 +NUF C12 C12 C CR16 0 25.887 26.896 5.569 +NUF C13 C13 C CR6 0 24.568 26.725 5.156 +NUF C14 C14 C C1 0 23.526 28.873 5.044 +NUF C15 C15 C CR6 0 22.366 29.731 5.189 +NUF C16 C16 C CR16 0 22.440 31.080 4.797 +NUF C17 C17 C CR16 0 21.365 31.935 4.912 +NUF C18 C18 C CR6 0 20.176 31.465 5.444 +NUF C19 C19 C CR16 0 20.056 30.136 5.832 +NUF C20 C20 C CR6 0 21.156 29.237 5.720 +NUF C21 C21 C CH2 0 16.316 22.788 2.620 +NUF C22 C22 C CH2 0 15.755 22.049 1.427 +NUF C23 C23 C CH2 0 16.691 19.787 0.902 +NUF C24 C24 C CH2 0 16.629 18.303 1.254 +NUF C25 C25 C CH2 0 15.235 17.725 1.040 +NUF C26 C26 C CH2 0 14.177 18.552 1.763 +NUF C27 C27 C CH2 0 14.269 20.034 1.403 +NUF C28 C28 C CH2 0 18.902 33.042 6.770 +NUF C29 C29 C CH2 0 17.532 33.689 6.751 +NUF C30 C30 C CH2 0 17.335 35.930 5.648 +NUF C31 C31 C CH2 0 17.530 37.432 5.844 +NUF C32 C32 C CH2 0 16.672 37.973 6.983 +NUF C33 C33 C CH2 0 16.882 37.171 8.263 +NUF C34 C34 C CH2 0 16.694 35.673 8.035 +NUF H2 H2 H H 0 17.960 25.306 4.100 +NUF H4 H4 H H 0 18.887 23.354 0.695 +NUF H5 H5 H H 0 21.125 23.798 1.055 +NUF H7 H7 H H 0 22.930 24.874 2.262 +NUF H9 H9 H H 0 24.936 23.845 3.657 +NUF H12 H12 H H 0 26.132 27.665 6.047 +NUF H14 H14 H H 0 24.308 29.236 4.659 +NUF H16 H16 H H 0 23.249 31.407 4.443 +NUF H17 H17 H H 0 21.442 32.834 4.644 +NUF H19 H19 H H 0 19.246 29.822 6.186 +NUF H21 H21 H H 0 15.607 22.965 3.261 +NUF H21A H21A H H 0 17.001 22.248 3.050 +NUF H22 H22 H H 0 14.868 22.422 1.230 +NUF H22A H22A H H 0 16.330 22.233 0.652 +NUF H23 H23 H H 0 17.573 20.130 1.139 +NUF H23A H23A H H 0 16.577 19.896 -0.061 +NUF H24 H24 H H 0 16.893 18.181 2.192 +NUF H24A H24A H H 0 17.272 17.813 0.697 +NUF H25 H25 H H 0 15.210 16.804 1.372 +NUF H25A H25A H H 0 15.034 17.702 0.081 +NUF H26 H26 H H 0 14.287 18.447 2.732 +NUF H26A H26A H H 0 13.286 18.218 1.524 +NUF H27 H27 H H 0 14.014 20.156 0.469 +NUF H27A H27A H H 0 13.635 20.530 1.953 +NUF H28 H28 H H 0 19.590 33.724 6.850 +NUF H28A H28A H H 0 18.968 32.439 7.530 +NUF H29 H29 H H 0 17.092 33.464 5.902 +NUF H29A H29A H H 0 17.000 33.287 7.471 +NUF H30 H30 H H 0 16.433 35.761 5.316 +NUF H30A H30A H H 0 17.965 35.616 4.973 +NUF H31 H31 H H 0 17.295 37.898 5.013 +NUF H31A H31A H H 0 18.476 37.614 6.032 +NUF H32 H32 H H 0 15.728 37.938 6.727 +NUF H32A H32A H H 0 16.903 38.910 7.146 +NUF H33 H33 H H 0 16.245 37.475 8.944 +NUF H33A H33A H H 0 17.787 37.335 8.607 +NUF H34 H34 H H 0 16.923 35.199 8.856 +NUF H34A H34A H H 0 15.757 35.491 7.835 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NUF C1 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>} +NUF F1 F(C[6a]C[6a]2) +NUF N1 N(C[6a]C[6a]2)(CC[6a]H) +NUF O1 O(C[6a]C[6a]2) +NUF C2 C[6a](C[6a]C[6a]O)2(H){1|H<1>,2|C<3>} +NUF F2 F(C[6a]C[6a]2) +NUF N2 N(C[6a]C[6a]2)(CC[6a]H) +NUF O2 O(C[6a]C[6a]2) +NUF C3 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<1>} +NUF N3 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +NUF O3 O(C[6a]C[6a]2)(CCHH) +NUF C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +NUF N4 N[6](C[6]C[6]HH)2(CCHH){1|C<4>,4|H<1>} +NUF O4 O(C[6a]C[6a]2)(CCHH) +NUF C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,1|O<2>} +NUF C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +NUF C7 C(C[6a]C[6a]2)(NC[6a])(H) +NUF C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|F<1>,1|H<1>} +NUF C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|N<2>} +NUF C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>} +NUF C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(F){1|C<3>,1|H<1>,1|N<2>} +NUF C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|N<2>} +NUF C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|F<1>,1|H<1>} +NUF C14 C(C[6a]C[6a]2)(NC[6a])(H) +NUF C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +NUF C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|O<1>,1|O<2>} +NUF C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +NUF C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|O<1>} +NUF C19 C[6a](C[6a]C[6a]O)2(H){1|H<1>,2|C<3>} +NUF C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>} +NUF C21 C(CN[6]HH)(OC[6a])(H)2 +NUF C22 C(N[6]C[6]2)(CHHO)(H)2 +NUF C23 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +NUF C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NUF C25 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +NUF C26 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NUF C27 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +NUF C28 C(CN[6]HH)(OC[6a])(H)2 +NUF C29 C(N[6]C[6]2)(CHHO)(H)2 +NUF C30 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +NUF C31 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NUF C32 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +NUF C33 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{2|C<4>,2|H<1>} +NUF C34 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +NUF H2 H(C[6a]C[6a]2) +NUF H4 H(C[6a]C[6a]2) +NUF H5 H(C[6a]C[6a]2) +NUF H7 H(CC[6a]N) +NUF H9 H(C[6a]C[6a]2) +NUF H12 H(C[6a]C[6a]2) +NUF H14 H(CC[6a]N) +NUF H16 H(C[6a]C[6a]2) +NUF H17 H(C[6a]C[6a]2) +NUF H19 H(C[6a]C[6a]2) +NUF H21 H(CCHO) +NUF H21A H(CCHO) +NUF H22 H(CN[6]CH) +NUF H22A H(CN[6]CH) +NUF H23 H(C[6]C[6]N[6]H) +NUF H23A H(C[6]C[6]N[6]H) +NUF H24 H(C[6]C[6]2H) +NUF H24A H(C[6]C[6]2H) +NUF H25 H(C[6]C[6]2H) +NUF H25A H(C[6]C[6]2H) +NUF H26 H(C[6]C[6]2H) +NUF H26A H(C[6]C[6]2H) +NUF H27 H(C[6]C[6]N[6]H) +NUF H27A H(C[6]C[6]N[6]H) +NUF H28 H(CCHO) +NUF H28A H(CCHO) +NUF H29 H(CN[6]CH) +NUF H29A H(CN[6]CH) +NUF H30 H(C[6]C[6]N[6]H) +NUF H30A H(C[6]C[6]N[6]H) +NUF H31 H(C[6]C[6]2H) +NUF H31A H(C[6]C[6]2H) +NUF H32 H(C[6]C[6]2H) +NUF H32A H(C[6]C[6]2H) +NUF H33 H(C[6]C[6]2H) +NUF H33A H(C[6]C[6]2H) +NUF H34 H(C[6]C[6]N[6]H) +NUF H34A H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NUF C1 O1 SING 1.373 0.020 1.373 0.020 -NUF C1 C2 DOUB 1.388 0.013 1.388 0.013 -NUF C1 C6 SING 1.399 0.015 1.399 0.015 -NUF F1 C11 SING 1.350 0.012 1.350 0.012 -NUF N1 NI1 SING 1.904 0.020 1.904 0.020 -NUF N1 C7 DOUB 1.304 0.010 1.304 0.010 -NUF N1 C8 SING 1.422 0.010 1.422 0.010 -NUF O1 NI1 SING 1.853 0.020 1.853 0.020 -NUF NI1 N2 SING 1.904 0.020 1.904 0.020 -NUF NI1 O2 SING 1.853 0.020 1.853 0.020 -NUF C2 C3 SING 1.382 0.016 1.382 0.016 -NUF C2 H2 SING 1.082 0.013 0.940 0.020 -NUF F2 C10 SING 1.350 0.012 1.350 0.012 -NUF N2 C13 SING 1.422 0.010 1.422 0.010 -NUF N2 C14 DOUB 1.304 0.010 1.304 0.010 -NUF O2 C20 SING 1.373 0.020 1.373 0.020 -NUF C3 O3 SING 1.370 0.016 1.370 0.016 -NUF C3 C4 DOUB 1.384 0.015 1.384 0.015 -NUF N3 C22 SING 1.470 0.010 1.470 0.010 -NUF N3 C23 SING 1.459 0.020 1.459 0.020 -NUF N3 C27 SING 1.459 0.020 1.459 0.020 -NUF O3 C21 SING 1.431 0.014 1.431 0.014 -NUF C4 C5 SING 1.363 0.018 1.363 0.018 -NUF C4 H4 SING 1.082 0.013 0.949 0.020 -NUF N4 C29 SING 1.470 0.010 1.470 0.010 -NUF N4 C30 SING 1.459 0.020 1.459 0.020 -NUF N4 C34 SING 1.459 0.020 1.459 0.020 -NUF O4 C18 SING 1.370 0.016 1.370 0.016 -NUF O4 C28 SING 1.431 0.014 1.431 0.014 -NUF C5 C6 DOUB 1.409 0.014 1.409 0.014 -NUF C5 H5 SING 1.082 0.013 0.950 0.020 -NUF C6 C7 SING 1.430 0.018 1.430 0.018 -NUF C7 H7 SING 1.082 0.013 0.939 0.018 -NUF C8 C9 DOUB 1.387 0.017 1.387 0.017 -NUF C8 C13 SING 1.463 0.020 1.463 0.020 -NUF C9 C10 SING 1.375 0.011 1.375 0.011 -NUF C9 H9 SING 1.082 0.013 0.945 0.020 -NUF C10 C11 DOUB 1.370 0.017 1.370 0.017 -NUF C11 C12 SING 1.375 0.011 1.375 0.011 -NUF C12 C13 DOUB 1.387 0.017 1.387 0.017 -NUF C12 H12 SING 1.082 0.013 0.945 0.020 -NUF C14 C15 SING 1.430 0.018 1.430 0.018 -NUF C14 H14 SING 1.082 0.013 0.939 0.018 -NUF C15 C16 DOUB 1.409 0.014 1.409 0.014 -NUF C15 C20 SING 1.403 0.017 1.403 0.017 -NUF C16 C17 SING 1.363 0.018 1.363 0.018 -NUF C16 H16 SING 1.082 0.013 0.950 0.020 -NUF C17 C18 DOUB 1.384 0.015 1.384 0.015 -NUF C17 H17 SING 1.082 0.013 0.949 0.020 -NUF C18 C19 SING 1.382 0.016 1.382 0.016 -NUF C19 C20 DOUB 1.388 0.013 1.388 0.013 -NUF C19 H19 SING 1.082 0.013 0.940 0.020 -NUF C21 C22 SING 1.502 0.018 1.502 0.018 -NUF C21 H21 SING 1.089 0.010 0.982 0.019 -NUF C21 H21A SING 1.089 0.010 0.982 0.019 -NUF C22 H22 SING 1.089 0.010 0.987 0.020 -NUF C22 H22A SING 1.089 0.010 0.987 0.020 -NUF C23 C24 SING 1.510 0.020 1.510 0.020 -NUF C23 H23 SING 1.089 0.010 0.981 0.016 -NUF C23 H23A SING 1.089 0.010 0.981 0.016 -NUF C24 C25 SING 1.516 0.018 1.516 0.018 -NUF C24 H24 SING 1.089 0.010 0.978 0.017 -NUF C24 H24A SING 1.089 0.010 0.978 0.017 -NUF C25 C26 SING 1.516 0.018 1.516 0.018 -NUF C25 H25 SING 1.089 0.010 0.979 0.020 -NUF C25 H25A SING 1.089 0.010 0.979 0.020 -NUF C26 C27 SING 1.510 0.020 1.510 0.020 -NUF C26 H26 SING 1.089 0.010 0.978 0.017 -NUF C26 H26A SING 1.089 0.010 0.978 0.017 -NUF C27 H27 SING 1.089 0.010 0.981 0.016 -NUF C27 H27A SING 1.089 0.010 0.981 0.016 -NUF C28 C29 SING 1.502 0.018 1.502 0.018 -NUF C28 H28 SING 1.089 0.010 0.982 0.019 -NUF C28 H28A SING 1.089 0.010 0.982 0.019 -NUF C29 H29 SING 1.089 0.010 0.987 0.020 -NUF C29 H29A SING 1.089 0.010 0.987 0.020 -NUF C30 C31 SING 1.510 0.020 1.510 0.020 -NUF C30 H30 SING 1.089 0.010 0.981 0.016 -NUF C30 H30A SING 1.089 0.010 0.981 0.016 -NUF C31 C32 SING 1.516 0.018 1.516 0.018 -NUF C31 H31 SING 1.089 0.010 0.978 0.017 -NUF C31 H31A SING 1.089 0.010 0.978 0.017 -NUF C32 C33 SING 1.516 0.018 1.516 0.018 -NUF C32 H32 SING 1.089 0.010 0.979 0.020 -NUF C32 H32A SING 1.089 0.010 0.979 0.020 -NUF C33 C34 SING 1.510 0.020 1.510 0.020 -NUF C33 H33 SING 1.089 0.010 0.978 0.017 -NUF C33 H33A SING 1.089 0.010 0.978 0.017 -NUF C34 H34 SING 1.089 0.010 0.981 0.016 -NUF C34 H34A SING 1.089 0.010 0.981 0.016 +NUF N1 NI1 SING n 1.86 0.03 1.86 0.03 +NUF O1 NI1 SING n 1.85 0.01 1.85 0.01 +NUF NI1 N2 SING n 1.86 0.03 1.86 0.03 +NUF NI1 O2 SING n 1.85 0.01 1.85 0.01 +NUF C1 O1 SINGLE n 1.259 0.0200 1.259 0.0200 +NUF C1 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 +NUF C1 C6 SINGLE y 1.406 0.0129 1.406 0.0129 +NUF F1 C11 SINGLE n 1.351 0.0100 1.351 0.0100 +NUF N1 C7 DOUBLE n 1.275 0.0131 1.275 0.0131 +NUF N1 C8 SINGLE n 1.414 0.0100 1.414 0.0100 +NUF C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 +NUF F2 C10 SINGLE n 1.351 0.0100 1.351 0.0100 +NUF N2 C13 SINGLE n 1.414 0.0100 1.414 0.0100 +NUF N2 C14 DOUBLE n 1.275 0.0131 1.275 0.0131 +NUF O2 C20 SINGLE n 1.259 0.0200 1.259 0.0200 +NUF C3 O3 SINGLE n 1.372 0.0112 1.372 0.0112 +NUF C3 C4 DOUBLE y 1.385 0.0121 1.385 0.0121 +NUF N3 C22 SINGLE n 1.464 0.0120 1.464 0.0120 +NUF N3 C23 SINGLE n 1.468 0.0148 1.468 0.0148 +NUF N3 C27 SINGLE n 1.468 0.0148 1.468 0.0148 +NUF O3 C21 SINGLE n 1.432 0.0110 1.432 0.0110 +NUF C4 C5 SINGLE y 1.381 0.0103 1.381 0.0103 +NUF N4 C29 SINGLE n 1.464 0.0120 1.464 0.0120 +NUF N4 C30 SINGLE n 1.468 0.0148 1.468 0.0148 +NUF N4 C34 SINGLE n 1.468 0.0148 1.468 0.0148 +NUF O4 C18 SINGLE n 1.372 0.0112 1.372 0.0112 +NUF O4 C28 SINGLE n 1.432 0.0110 1.432 0.0110 +NUF C5 C6 DOUBLE y 1.407 0.0112 1.407 0.0112 +NUF C6 C7 SINGLE n 1.446 0.0123 1.446 0.0123 +NUF C8 C9 DOUBLE y 1.390 0.0100 1.390 0.0100 +NUF C8 C13 SINGLE y 1.404 0.0100 1.404 0.0100 +NUF C9 C10 SINGLE y 1.374 0.0114 1.374 0.0114 +NUF C10 C11 DOUBLE y 1.375 0.0102 1.375 0.0102 +NUF C11 C12 SINGLE y 1.374 0.0114 1.374 0.0114 +NUF C12 C13 DOUBLE y 1.390 0.0100 1.390 0.0100 +NUF C14 C15 SINGLE n 1.446 0.0123 1.446 0.0123 +NUF C15 C16 DOUBLE y 1.407 0.0112 1.407 0.0112 +NUF C15 C20 SINGLE y 1.406 0.0129 1.406 0.0129 +NUF C16 C17 SINGLE y 1.381 0.0103 1.381 0.0103 +NUF C17 C18 DOUBLE y 1.385 0.0121 1.385 0.0121 +NUF C18 C19 SINGLE y 1.387 0.0100 1.387 0.0100 +NUF C19 C20 DOUBLE y 1.417 0.0200 1.417 0.0200 +NUF C21 C22 SINGLE n 1.508 0.0169 1.508 0.0169 +NUF C23 C24 SINGLE n 1.519 0.0124 1.519 0.0124 +NUF C24 C25 SINGLE n 1.517 0.0127 1.517 0.0127 +NUF C25 C26 SINGLE n 1.517 0.0127 1.517 0.0127 +NUF C26 C27 SINGLE n 1.519 0.0124 1.519 0.0124 +NUF C28 C29 SINGLE n 1.508 0.0169 1.508 0.0169 +NUF C30 C31 SINGLE n 1.519 0.0124 1.519 0.0124 +NUF C31 C32 SINGLE n 1.517 0.0127 1.517 0.0127 +NUF C32 C33 SINGLE n 1.517 0.0127 1.517 0.0127 +NUF C33 C34 SINGLE n 1.519 0.0124 1.519 0.0124 +NUF C2 H2 SINGLE n 1.085 0.0150 0.939 0.0172 +NUF C4 H4 SINGLE n 1.085 0.0150 0.941 0.0175 +NUF C5 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +NUF C7 H7 SINGLE n 1.085 0.0150 0.942 0.0200 +NUF C9 H9 SINGLE n 1.085 0.0150 0.938 0.0153 +NUF C12 H12 SINGLE n 1.085 0.0150 0.938 0.0153 +NUF C14 H14 SINGLE n 1.085 0.0150 0.942 0.0200 +NUF C16 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +NUF C17 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +NUF C19 H19 SINGLE n 1.085 0.0150 0.939 0.0172 +NUF C21 H21 SINGLE n 1.092 0.0100 0.972 0.0132 +NUF C21 H21A SINGLE n 1.092 0.0100 0.972 0.0132 +NUF C22 H22 SINGLE n 1.092 0.0100 0.981 0.0117 +NUF C22 H22A SINGLE n 1.092 0.0100 0.981 0.0117 +NUF C23 H23 SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C23 H23A SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C24 H24 SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C24 H24A SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C25 H25 SINGLE n 1.092 0.0100 0.979 0.0131 +NUF C25 H25A SINGLE n 1.092 0.0100 0.979 0.0131 +NUF C26 H26 SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C26 H26A SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C27 H27 SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C27 H27A SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C28 H28 SINGLE n 1.092 0.0100 0.972 0.0132 +NUF C28 H28A SINGLE n 1.092 0.0100 0.972 0.0132 +NUF C29 H29 SINGLE n 1.092 0.0100 0.981 0.0117 +NUF C29 H29A SINGLE n 1.092 0.0100 0.981 0.0117 +NUF C30 H30 SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C30 H30A SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C31 H31 SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C31 H31A SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C32 H32 SINGLE n 1.092 0.0100 0.979 0.0131 +NUF C32 H32A SINGLE n 1.092 0.0100 0.979 0.0131 +NUF C33 H33 SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C33 H33A SINGLE n 1.092 0.0100 0.981 0.0167 +NUF C34 H34 SINGLE n 1.092 0.0100 0.973 0.0187 +NUF C34 H34A SINGLE n 1.092 0.0100 0.973 0.0187 loop_ _chem_comp_angle.comp_id @@ -210,178 +300,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NUF O1 C1 C2 119.233 1.09 -NUF O1 C1 C6 119.932 1.66 -NUF C2 C1 C6 120.835 1.85 -NUF NI1 N1 C7 118.527 3.00 -NUF NI1 N1 C8 105.729 3.00 -NUF C7 N1 C8 135.744 0.77 -NUF C1 O1 NI1 118.527 3.00 -NUF N1 NI1 O1 90.000 3.00 -NUF N1 NI1 O1 180.000 3.00 -NUF N1 NI1 N2 90.000 3.00 -NUF N1 NI1 N2 180.000 3.00 -NUF N1 NI1 O2 90.000 3.00 -NUF N1 NI1 O2 180.000 3.00 -NUF O1 NI1 N2 90.000 3.00 -NUF O1 NI1 N2 180.000 3.00 -NUF O1 NI1 O2 90.000 3.00 -NUF O1 NI1 O2 180.000 3.00 -NUF N2 NI1 O2 90.000 3.00 -NUF N2 NI1 O2 180.000 3.00 -NUF C1 C2 C3 118.614 1.17 -NUF C1 C2 H2 120.564 1.21 -NUF C3 C2 H2 120.822 1.03 -NUF NI1 N2 C13 105.729 3.00 -NUF NI1 N2 C14 118.527 3.00 -NUF C13 N2 C14 135.744 0.77 -NUF NI1 O2 C20 118.527 3.00 -NUF C2 C3 O3 120.771 3.00 -NUF C2 C3 C4 120.300 0.90 -NUF O3 C3 C4 118.929 3.00 -NUF C22 N3 C23 111.500 1.37 -NUF C22 N3 C27 111.500 1.37 -NUF C23 N3 C27 109.901 1.21 -NUF C3 O3 C21 118.105 1.06 -NUF C3 C4 C5 119.413 0.85 -NUF C3 C4 H4 120.291 0.74 -NUF C5 C4 H4 120.296 0.96 -NUF C29 N4 C30 111.500 1.37 -NUF C29 N4 C34 111.500 1.37 -NUF C30 N4 C34 109.901 1.21 -NUF C18 O4 C28 118.105 1.06 -NUF C4 C5 C6 122.123 0.84 -NUF C4 C5 H5 118.947 0.95 -NUF C6 C5 H5 118.930 0.87 -NUF C1 C6 C5 118.716 1.53 -NUF C1 C6 C7 120.508 1.47 -NUF C5 C6 C7 120.777 1.48 -NUF N1 C7 C6 123.979 0.57 -NUF N1 C7 H7 118.240 0.98 -NUF C6 C7 H7 117.781 0.88 -NUF N1 C8 C9 126.305 1.10 -NUF N1 C8 C13 111.407 0.60 -NUF C9 C8 C13 122.288 1.70 -NUF C8 C9 C10 118.043 0.36 -NUF C8 C9 H9 120.695 0.98 -NUF C10 C9 H9 121.262 0.98 -NUF F2 C10 C9 120.045 1.01 -NUF F2 C10 C11 120.286 1.45 -NUF C9 C10 C11 119.669 0.35 -NUF F1 C11 C10 120.286 1.45 -NUF F1 C11 C12 120.045 1.01 -NUF C10 C11 C12 119.669 0.35 -NUF C11 C12 C13 118.043 0.36 -NUF C11 C12 H12 121.262 0.98 -NUF C13 C12 H12 120.695 0.98 -NUF N2 C13 C8 111.407 0.60 -NUF N2 C13 C12 126.305 1.10 -NUF C8 C13 C12 122.288 1.70 -NUF N2 C14 C15 123.979 0.57 -NUF N2 C14 H14 118.240 0.98 -NUF C15 C14 H14 117.781 0.88 -NUF C14 C15 C16 120.777 1.48 -NUF C14 C15 C20 120.508 1.47 -NUF C16 C15 C20 118.716 1.53 -NUF C15 C16 C17 122.123 0.84 -NUF C15 C16 H16 118.930 0.87 -NUF C17 C16 H16 118.947 0.95 -NUF C16 C17 C18 119.413 0.85 -NUF C16 C17 H17 120.296 0.96 -NUF C18 C17 H17 120.291 0.74 -NUF O4 C18 C17 118.929 3.00 -NUF O4 C18 C19 120.771 3.00 -NUF C17 C18 C19 120.300 0.90 -NUF C18 C19 C20 118.614 1.17 -NUF C18 C19 H19 120.822 1.03 -NUF C20 C19 H19 120.564 1.21 -NUF O2 C20 C15 119.932 1.66 -NUF O2 C20 C19 119.233 1.09 -NUF C15 C20 C19 120.835 1.85 -NUF O3 C21 C22 107.790 2.57 -NUF O3 C21 H21 110.191 0.72 -NUF O3 C21 H21A 110.191 0.72 -NUF C22 C21 H21 110.322 1.11 -NUF C22 C21 H21A 110.322 1.11 -NUF H21 C21 H21A 108.232 1.52 -NUF N3 C22 C21 113.184 1.26 -NUF N3 C22 H22 108.849 0.69 -NUF N3 C22 H22A 108.849 0.69 -NUF C21 C22 H22 108.824 1.08 -NUF C21 C22 H22A 108.824 1.08 -NUF H22 C22 H22A 107.978 1.20 -NUF N3 C23 C24 111.320 0.90 -NUF N3 C23 H23 109.282 0.65 -NUF N3 C23 H23A 109.282 0.65 -NUF C24 C23 H23 109.529 1.17 -NUF C24 C23 H23A 109.529 1.17 -NUF H23 C23 H23A 108.165 0.88 -NUF C23 C24 C25 111.138 1.53 -NUF C23 C24 H24 109.360 1.02 -NUF C23 C24 H24A 109.360 1.02 -NUF C25 C24 H24 109.448 0.84 -NUF C25 C24 H24A 109.448 0.84 -NUF H24 C24 H24A 108.052 1.04 -NUF C24 C25 C26 110.139 1.41 -NUF C24 C25 H25 109.621 0.80 -NUF C24 C25 H25A 109.621 0.80 -NUF C26 C25 H25 109.621 0.80 -NUF C26 C25 H25A 109.621 0.80 -NUF H25 C25 H25A 108.016 1.14 -NUF C25 C26 C27 111.138 1.53 -NUF C25 C26 H26 109.448 0.84 -NUF C25 C26 H26A 109.448 0.84 -NUF C27 C26 H26 109.360 1.02 -NUF C27 C26 H26A 109.360 1.02 -NUF H26 C26 H26A 108.052 1.04 -NUF N3 C27 C26 111.320 0.90 -NUF N3 C27 H27 109.282 0.65 -NUF N3 C27 H27A 109.282 0.65 -NUF C26 C27 H27 109.529 1.17 -NUF C26 C27 H27A 109.529 1.17 -NUF H27 C27 H27A 108.165 0.88 -NUF O4 C28 C29 107.790 2.57 -NUF 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sp3_sp3_5 H23A C23 N3 C27 180.000 10.00 3 -NUF sp3_sp3_6 H23A C23 N3 C22 -60.000 10.00 3 -NUF sp3_sp3_7 N3 C23 C24 C25 -60.000 10.00 3 -NUF sp3_sp3_8 N3 C23 C24 H24 60.000 10.00 3 -NUF sp3_sp3_9 N3 C23 C24 H24A 180.000 10.00 3 -NUF sp3_sp3_10 H23 C23 C24 C25 180.000 10.00 3 -NUF sp3_sp3_11 H23 C23 C24 H24 -60.000 10.00 3 -NUF sp3_sp3_12 H23 C23 C24 H24A 60.000 10.00 3 -NUF sp3_sp3_13 H23A C23 C24 C25 60.000 10.00 3 -NUF sp3_sp3_14 H23A C23 C24 H24 180.000 10.00 3 -NUF sp3_sp3_15 H23A C23 C24 H24A -60.000 10.00 3 -NUF sp3_sp3_16 C23 C24 C25 C26 60.000 10.00 3 -NUF sp3_sp3_17 C23 C24 C25 H25 180.000 10.00 3 -NUF sp3_sp3_18 C23 C24 C25 H25A -60.000 10.00 3 -NUF sp3_sp3_19 H24 C24 C25 C26 -60.000 10.00 3 -NUF sp3_sp3_20 H24 C24 C25 H25 60.000 10.00 3 -NUF sp3_sp3_21 H24 C24 C25 H25A 180.000 10.00 3 -NUF sp3_sp3_22 H24A C24 C25 C26 180.000 10.00 3 -NUF sp3_sp3_23 H24A C24 C25 H25 -60.000 10.00 3 -NUF sp3_sp3_24 H24A C24 C25 H25A 60.000 10.00 3 -NUF sp3_sp3_25 C24 C25 C26 C27 -60.000 10.00 3 -NUF sp3_sp3_26 C24 C25 C26 H26 60.000 10.00 3 -NUF sp3_sp3_27 C24 C25 C26 H26A 180.000 10.00 3 -NUF sp3_sp3_28 H25 C25 C26 C27 180.000 10.00 3 -NUF sp3_sp3_29 H25 C25 C26 H26 -60.000 10.00 3 -NUF sp3_sp3_30 H25 C25 C26 H26A 60.000 10.00 3 -NUF sp3_sp3_31 H25A C25 C26 C27 60.000 10.00 3 -NUF sp3_sp3_32 H25A C25 C26 H26 180.000 10.00 3 -NUF sp3_sp3_33 H25A C25 C26 H26A -60.000 10.00 3 -NUF sp3_sp3_34 C25 C26 C27 N3 60.000 10.00 3 -NUF sp3_sp3_35 C25 C26 C27 H27 180.000 10.00 3 -NUF sp3_sp3_36 C25 C26 C27 H27A -60.000 10.00 3 -NUF sp3_sp3_37 H26 C26 C27 N3 -60.000 10.00 3 -NUF sp3_sp3_38 H26 C26 C27 H27 60.000 10.00 3 -NUF sp3_sp3_39 H26 C26 C27 H27A 180.000 10.00 3 -NUF sp3_sp3_40 H26A C26 C27 N3 180.000 10.00 3 -NUF sp3_sp3_41 H26A C26 C27 H27 -60.000 10.00 3 -NUF sp3_sp3_42 H26A C26 C27 H27A 60.000 10.00 3 -NUF sp3_sp3_43 C31 C30 N4 C34 60.000 10.00 3 -NUF sp3_sp3_44 C31 C30 N4 C29 180.000 10.00 3 -NUF sp3_sp3_45 H30 C30 N4 C34 -60.000 10.00 3 -NUF sp3_sp3_46 H30 C30 N4 C29 60.000 10.00 3 -NUF sp3_sp3_47 H30A C30 N4 C34 180.000 10.00 3 -NUF sp3_sp3_48 H30A C30 N4 C29 -60.000 10.00 3 -NUF sp3_sp3_49 N4 C30 C31 C32 -60.000 10.00 3 -NUF sp3_sp3_50 N4 C30 C31 H31 60.000 10.00 3 -NUF sp3_sp3_51 N4 C30 C31 H31A 180.000 10.00 3 -NUF sp3_sp3_52 H30 C30 C31 C32 180.000 10.00 3 -NUF sp3_sp3_53 H30 C30 C31 H31 -60.000 10.00 3 -NUF sp3_sp3_54 H30 C30 C31 H31A 60.000 10.00 3 -NUF sp3_sp3_55 H30A C30 C31 C32 60.000 10.00 3 -NUF sp3_sp3_56 H30A C30 C31 H31 180.000 10.00 3 -NUF sp3_sp3_57 H30A C30 C31 H31A -60.000 10.00 3 -NUF sp3_sp3_58 C30 C31 C32 C33 60.000 10.00 3 -NUF sp3_sp3_59 C30 C31 C32 H32 180.000 10.00 3 -NUF sp3_sp3_60 C30 C31 C32 H32A -60.000 10.00 3 -NUF sp3_sp3_61 H31 C31 C32 C33 -60.000 10.00 3 -NUF sp3_sp3_62 H31 C31 C32 H32 60.000 10.00 3 -NUF sp3_sp3_63 H31 C31 C32 H32A 180.000 10.00 3 -NUF sp3_sp3_64 H31A C31 C32 C33 180.000 10.00 3 -NUF sp3_sp3_65 H31A C31 C32 H32 -60.000 10.00 3 -NUF sp3_sp3_66 H31A C31 C32 H32A 60.000 10.00 3 -NUF sp3_sp3_67 C31 C32 C33 C34 -60.000 10.00 3 -NUF sp3_sp3_68 C31 C32 C33 H33 60.000 10.00 3 -NUF sp3_sp3_69 C31 C32 C33 H33A 180.000 10.00 3 -NUF sp3_sp3_70 H32 C32 C33 C34 180.000 10.00 3 -NUF sp3_sp3_71 H32 C32 C33 H33 -60.000 10.00 3 -NUF sp3_sp3_72 H32 C32 C33 H33A 60.000 10.00 3 -NUF sp3_sp3_73 H32A C32 C33 C34 60.000 10.00 3 -NUF sp3_sp3_74 H32A C32 C33 H33 180.000 10.00 3 -NUF sp3_sp3_75 H32A C32 C33 H33A -60.000 10.00 3 -NUF sp3_sp3_76 C32 C33 C34 N4 60.000 10.00 3 -NUF sp3_sp3_77 C32 C33 C34 H34 180.000 10.00 3 -NUF sp3_sp3_78 C32 C33 C34 H34A -60.000 10.00 3 -NUF sp3_sp3_79 H33 C33 C34 N4 -60.000 10.00 3 -NUF sp3_sp3_80 H33 C33 C34 H34 60.000 10.00 3 -NUF sp3_sp3_81 H33 C33 C34 H34A 180.000 10.00 3 -NUF sp3_sp3_82 H33A C33 C34 N4 180.000 10.00 3 -NUF sp3_sp3_83 H33A C33 C34 H34 -60.000 10.00 3 -NUF sp3_sp3_84 H33A C33 C34 H34A 60.000 10.00 3 -NUF P_sp2_sp2_69 O1 C1 C6 C7 0.000 10.00 2 -NUF P_sp2_sp2_70 O1 C1 C6 C5 180.000 10.00 2 -NUF P_sp2_sp2_71 C2 C1 C6 C7 180.000 10.00 2 -NUF P_sp2_sp2_72 C2 C1 C6 C5 0.000 10.00 2 -NUF sp2_sp2_25 C13 C8 N1 NI1 0.000 5.00 2 -NUF sp2_sp2_26 C13 C8 N1 C7 180.000 5.00 2 -NUF sp2_sp2_27 C9 C8 N1 NI1 180.000 5.00 2 -NUF sp2_sp2_28 C9 C8 N1 C7 0.000 5.00 2 -NUF other_tor_10 N1 NI1 O2 C20 90.000 10.00 1 -NUF sp2_sp2_29 C2 C3 O3 C21 180.000 5.00 2 -NUF sp2_sp2_30 C4 C3 O3 C21 0.000 5.00 2 -NUF sp3_sp3_85 C21 C22 N3 C23 180.000 10.00 3 -NUF sp3_sp3_86 C21 C22 N3 C27 -60.000 10.00 3 -NUF sp3_sp3_87 H22 C22 N3 C23 60.000 10.00 3 -NUF sp3_sp3_88 H22 C22 N3 C27 180.000 10.00 3 -NUF sp3_sp3_89 H22A C22 N3 C23 -60.000 10.00 3 -NUF sp3_sp3_90 H22A C22 N3 C27 60.000 10.00 3 -NUF sp3_sp3_91 C26 C27 N3 C23 180.000 10.00 3 -NUF sp3_sp3_92 C26 C27 N3 C22 -60.000 10.00 3 -NUF sp3_sp3_93 H27 C27 N3 C23 60.000 10.00 3 -NUF sp3_sp3_94 H27 C27 N3 C22 180.000 10.00 3 -NUF sp3_sp3_95 H27A C27 N3 C23 -60.000 10.00 3 -NUF sp3_sp3_96 H27A C27 N3 C22 60.000 10.00 3 -NUF sp3_sp3_97 C22 C21 O3 C3 180.000 10.00 3 -NUF sp3_sp3_98 H21 C21 O3 C3 -60.000 10.00 3 -NUF sp3_sp3_99 H21A C21 O3 C3 60.000 10.00 3 -NUF sp3_sp3_100 C28 C29 N4 C30 180.000 10.00 3 -NUF sp3_sp3_101 C28 C29 N4 C34 -60.000 10.00 3 -NUF sp3_sp3_102 H29 C29 N4 C30 60.000 10.00 3 -NUF sp3_sp3_103 H29 C29 N4 C34 180.000 10.00 3 -NUF sp3_sp3_104 H29A C29 N4 C30 -60.000 10.00 3 -NUF sp3_sp3_105 H29A C29 N4 C34 60.000 10.00 3 -NUF sp3_sp3_106 C33 C34 N4 C30 180.000 10.00 3 -NUF sp3_sp3_107 C33 C34 N4 C29 -60.000 10.00 3 -NUF sp3_sp3_108 H34 C34 N4 C30 60.000 10.00 3 -NUF sp3_sp3_109 H34 C34 N4 C29 180.000 10.00 3 -NUF sp3_sp3_110 H34A C34 N4 C30 -60.000 10.00 3 -NUF sp3_sp3_111 H34A C34 N4 C29 60.000 10.00 3 -NUF sp2_sp2_31 C17 C18 O4 C28 180.000 5.00 2 -NUF sp2_sp2_32 C19 C18 O4 C28 0.000 5.00 2 -NUF sp3_sp3_112 C29 C28 O4 C18 180.000 10.00 3 -NUF sp3_sp3_113 H28 C28 O4 C18 -60.000 10.00 3 -NUF sp3_sp3_114 H28A C28 O4 C18 60.000 10.00 3 -NUF sp3_sp3_115 O3 C21 C22 N3 180.000 10.00 3 -NUF sp3_sp3_116 O3 C21 C22 H22 -60.000 10.00 3 -NUF sp3_sp3_117 O3 C21 C22 H22A 60.000 10.00 3 -NUF sp3_sp3_118 H21 C21 C22 N3 60.000 10.00 3 -NUF sp3_sp3_119 H21 C21 C22 H22 180.000 10.00 3 -NUF sp3_sp3_120 H21 C21 C22 H22A -60.000 10.00 3 -NUF sp3_sp3_121 H21A C21 C22 N3 -60.000 10.00 3 -NUF sp3_sp3_122 H21A C21 C22 H22 60.000 10.00 3 -NUF sp3_sp3_123 H21A C21 C22 H22A 180.000 10.00 3 -NUF sp3_sp3_124 O4 C28 C29 N4 180.000 10.00 3 -NUF sp3_sp3_125 O4 C28 C29 H29 -60.000 10.00 3 -NUF sp3_sp3_126 O4 C28 C29 H29A 60.000 10.00 3 -NUF sp3_sp3_127 H28 C28 C29 N4 60.000 10.00 3 -NUF sp3_sp3_128 H28 C28 C29 H29 180.000 10.00 3 -NUF sp3_sp3_129 H28 C28 C29 H29A -60.000 10.00 3 -NUF sp3_sp3_130 H28A C28 C29 N4 -60.000 10.00 3 -NUF sp3_sp3_131 H28A C28 C29 H29 60.000 10.00 3 -NUF sp3_sp3_132 H28A C28 C29 H29A 180.000 10.00 3 +NUF const_61 C2 C1 C6 C5 0.000 0.0 1 +NUF const_64 O1 C1 C6 C7 0.000 0.0 1 +NUF const_41 C6 C1 C2 C3 0.000 0.0 1 +NUF const_44 O1 C1 C2 H2 0.000 0.0 1 +NUF sp3_sp3_97 C22 C21 O3 C3 180.000 20.0 3 +NUF const_53 C3 C4 C5 C6 0.000 0.0 1 +NUF const_56 H4 C4 C5 H5 0.000 0.0 1 +NUF sp3_sp3_101 C28 C29 N4 C30 -60.000 10.0 3 +NUF sp3_sp3_44 C31 C30 N4 C29 180.000 10.0 3 +NUF sp3_sp3_107 C33 C34 N4 C29 -60.000 10.0 3 +NUF sp2_sp2_75 C17 C18 O4 C28 180.000 5.0 2 +NUF sp3_sp3_112 C29 C28 O4 C18 180.000 20.0 3 +NUF const_57 C4 C5 C6 C1 0.000 0.0 1 +NUF const_60 H5 C5 C6 C7 0.000 0.0 1 +NUF sp2_sp2_77 C1 C6 C7 N1 180.000 5.0 2 +NUF sp2_sp2_80 C5 C6 C7 H7 180.000 5.0 2 +NUF const_sp2_sp2_1 C13 C8 C9 C10 0.000 0.0 1 +NUF const_sp2_sp2_4 N1 C8 C9 H9 0.000 0.0 1 +NUF const_81 C12 C13 C8 C9 0.000 0.0 1 +NUF const_84 N2 C13 C8 N1 0.000 0.0 1 +NUF const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +NUF const_sp2_sp2_8 F2 C10 C9 H9 0.000 0.0 1 +NUF const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 +NUF const_12 F2 C10 C11 F1 0.000 0.0 1 +NUF const_13 C10 C11 C12 C13 0.000 0.0 1 +NUF const_16 F1 C11 C12 H12 0.000 0.0 1 +NUF const_17 C11 C12 C13 C8 0.000 0.0 1 +NUF const_20 H12 C12 C13 N2 0.000 0.0 1 +NUF sp2_sp2_85 N2 C14 C15 C16 180.000 5.0 2 +NUF sp2_sp2_88 H14 C14 C15 C20 180.000 5.0 2 +NUF const_21 C20 C15 C16 C17 0.000 0.0 1 +NUF const_24 C14 C15 C16 H16 0.000 0.0 1 +NUF const_89 C16 C15 C20 C19 0.000 0.0 1 +NUF const_92 C14 C15 C20 O2 0.000 0.0 1 +NUF const_25 C15 C16 C17 C18 0.000 0.0 1 +NUF const_28 H16 C16 C17 H17 0.000 0.0 1 +NUF const_29 C16 C17 C18 C19 0.000 0.0 1 +NUF const_32 H17 C17 C18 O4 0.000 0.0 1 +NUF const_33 C17 C18 C19 C20 0.000 0.0 1 +NUF const_36 O4 C18 C19 H19 0.000 0.0 1 +NUF const_37 C18 C19 C20 C15 0.000 0.0 1 +NUF const_40 H19 C19 C20 O2 0.000 0.0 1 +NUF sp2_sp2_65 C6 C7 N1 C8 180.000 5.0 2 +NUF sp2_sp2_67 C9 C8 N1 C7 180.000 5.0 2 +NUF sp3_sp3_115 O3 C21 C22 N3 180.000 10.0 3 +NUF sp3_sp3_7 N3 C23 C24 C25 -60.000 10.0 3 +NUF sp3_sp3_16 C23 C24 C25 C26 60.000 10.0 3 +NUF sp3_sp3_25 C24 C25 C26 C27 -60.000 10.0 3 +NUF sp3_sp3_34 C25 C26 C27 N3 60.000 10.0 3 +NUF sp3_sp3_124 O4 C28 C29 N4 180.000 10.0 3 +NUF sp3_sp3_49 N4 C30 C31 C32 -60.000 10.0 3 +NUF sp3_sp3_58 C30 C31 C32 C33 60.000 10.0 3 +NUF sp3_sp3_67 C31 C32 C33 C34 -60.000 10.0 3 +NUF sp3_sp3_76 C32 C33 C34 N4 60.000 10.0 3 +NUF const_45 C1 C2 C3 C4 0.000 0.0 1 +NUF const_48 H2 C2 C3 O3 0.000 0.0 1 +NUF sp2_sp2_69 C8 C13 N2 C14 180.000 5.0 2 +NUF sp2_sp2_71 C15 C14 N2 C13 180.000 5.0 2 +NUF sp2_sp2_73 C2 C3 O3 C21 180.000 5.0 2 +NUF const_49 C2 C3 C4 C5 0.000 0.0 1 +NUF const_52 O3 C3 C4 H4 0.000 0.0 1 +NUF sp3_sp3_86 C21 C22 N3 C23 -60.000 10.0 3 +NUF sp3_sp3_2 C24 C23 N3 C22 180.000 10.0 3 +NUF sp3_sp3_92 C26 C27 N3 C22 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NUF chir_1 N3 C22 C23 C27 both +NUF chir_2 N4 C29 C30 C34 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NUF plan-1 C1 0.020 -NUF plan-1 C2 0.020 -NUF plan-1 C3 0.020 -NUF plan-1 C4 0.020 -NUF plan-1 C5 0.020 -NUF plan-1 C6 0.020 -NUF plan-1 C7 0.020 -NUF plan-1 H2 0.020 -NUF plan-1 H4 0.020 -NUF plan-1 H5 0.020 -NUF plan-1 O1 0.020 -NUF plan-1 O3 0.020 -NUF plan-2 C6 0.020 -NUF plan-2 C7 0.020 -NUF plan-2 H7 0.020 -NUF plan-2 N1 0.020 -NUF plan-3 C10 0.020 -NUF plan-3 C11 0.020 -NUF plan-3 C12 0.020 -NUF plan-3 C13 0.020 -NUF plan-3 C8 0.020 -NUF plan-3 C9 0.020 -NUF plan-3 F1 0.020 -NUF plan-3 F2 0.020 -NUF plan-3 H12 0.020 -NUF plan-3 H9 0.020 -NUF plan-3 N1 0.020 -NUF plan-3 N2 0.020 -NUF plan-4 C14 0.020 -NUF plan-4 C15 0.020 -NUF plan-4 H14 0.020 -NUF plan-4 N2 0.020 +NUF plan-1 C1 0.020 +NUF plan-1 C2 0.020 +NUF plan-1 C3 0.020 +NUF plan-1 C4 0.020 +NUF plan-1 C5 0.020 +NUF plan-1 C6 0.020 +NUF plan-1 C7 0.020 +NUF plan-1 H2 0.020 +NUF plan-1 H4 0.020 +NUF plan-1 H5 0.020 +NUF plan-1 O1 0.020 +NUF plan-1 O3 0.020 +NUF plan-2 C10 0.020 +NUF plan-2 C11 0.020 +NUF plan-2 C12 0.020 +NUF plan-2 C13 0.020 +NUF plan-2 C8 0.020 +NUF plan-2 C9 0.020 +NUF plan-2 F1 0.020 +NUF plan-2 F2 0.020 +NUF plan-2 H12 0.020 +NUF plan-2 H9 0.020 +NUF plan-2 N1 0.020 +NUF plan-2 N2 0.020 +NUF plan-3 C14 0.020 +NUF plan-3 C15 0.020 +NUF plan-3 C16 0.020 +NUF plan-3 C17 0.020 +NUF plan-3 C18 0.020 +NUF plan-3 C19 0.020 +NUF plan-3 C20 0.020 +NUF plan-3 H16 0.020 +NUF plan-3 H17 0.020 +NUF plan-3 H19 0.020 +NUF plan-3 O2 0.020 +NUF plan-3 O4 0.020 +NUF plan-4 C6 0.020 +NUF plan-4 C7 0.020 +NUF plan-4 H7 0.020 +NUF plan-4 N1 0.020 NUF plan-5 C14 0.020 NUF plan-5 C15 0.020 -NUF plan-5 C16 0.020 -NUF plan-5 C17 0.020 -NUF plan-5 C18 0.020 -NUF plan-5 C19 0.020 -NUF plan-5 C20 0.020 -NUF plan-5 H16 0.020 -NUF plan-5 H17 0.020 -NUF plan-5 H19 0.020 -NUF plan-5 O2 0.020 -NUF plan-5 O4 0.020 +NUF plan-5 H14 0.020 +NUF plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NUF ring-1 C1 YES +NUF ring-1 C2 YES +NUF ring-1 C3 YES +NUF ring-1 C4 YES +NUF ring-1 C5 YES +NUF ring-1 C6 YES +NUF ring-2 N4 NO +NUF ring-2 C30 NO +NUF ring-2 C31 NO +NUF ring-2 C32 NO +NUF ring-2 C33 NO +NUF ring-2 C34 NO +NUF ring-3 C8 YES +NUF ring-3 C9 YES +NUF ring-3 C10 YES +NUF ring-3 C11 YES +NUF ring-3 C12 YES +NUF ring-3 C13 YES +NUF ring-4 C15 YES +NUF ring-4 C16 YES +NUF ring-4 C17 YES +NUF ring-4 C18 YES +NUF ring-4 C19 YES +NUF ring-4 C20 YES +NUF ring-5 N3 NO +NUF ring-5 C23 NO +NUF ring-5 C24 NO +NUF ring-5 C25 NO +NUF ring-5 C26 NO +NUF ring-5 C27 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NUF acedrg 290 "dictionary generator" +NUF acedrg_database 12 "data source" +NUF rdkit 2019.09.1 "Chemoinformatics tool" +NUF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NUF servalcat 0.4.62 'optimization tool' diff --git a/n/NUI.cif b/n/NUI.cif new file mode 100644 index 0000000000..2ff85ab8fb --- /dev/null +++ b/n/NUI.cif @@ -0,0 +1,898 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NUI NUI . NON-POLYMER 116 64 . + +data_comp_NUI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NUI FE25 FE25 FE FE 7.00 -31.365 -40.964 -5.672 +NUI FE27 FE27 FE FE 7.00 -33.697 -40.928 -4.972 +NUI FE34 FE34 FE FE 7.00 -31.650 -41.613 -3.151 +NUI FE65 FE65 FE FE 7.00 -32.087 -39.359 -3.771 +NUI C10 C10 C CH2 0 -30.801 -33.241 -14.262 +NUI C13 C13 C C 0 -32.220 -35.977 -13.010 +NUI C17 C17 C C 0 -33.698 -36.763 -10.138 +NUI C20 C20 C CR6 0 -33.590 -39.229 -9.604 +NUI C21 C21 C CR16 0 -32.555 -40.160 -9.528 +NUI C22 C22 C CR6 0 -32.701 -41.340 -8.811 +NUI O01 O01 O O 0 -26.629 -29.060 -17.506 +NUI C02 C02 C CR5 0 -27.100 -29.292 -16.383 +NUI N03 N03 N NH1 0 -27.411 -30.505 -15.890 +NUI C04 C04 C CH1 0 -27.870 -30.472 -14.517 +NUI C05 C05 C CH1 0 -27.993 -28.947 -14.257 +NUI C06 C06 C CH2 0 -29.469 -28.576 -14.098 +NUI S07 S07 S S2 0 -30.416 -29.877 -14.881 +NUI C08 C08 C CH1 0 -29.267 -31.129 -14.232 +NUI C09 C09 C CH2 0 -29.544 -32.531 -14.783 +NUI C11 C11 C CH2 0 -31.021 -34.655 -14.822 +NUI C12 C12 C CH2 0 -32.303 -35.369 -14.394 +NUI O14 O14 O O 0 -31.625 -37.051 -12.834 +NUI N15 N15 N NH1 0 -32.794 -35.315 -11.997 +NUI C16 C16 C CH2 0 -32.728 -35.683 -10.583 +NUI O18 O18 O O 0 -34.718 -36.418 -9.548 +NUI N19 N19 N NH1 0 -33.299 -38.052 -10.346 +NUI C23 C23 C CH2 0 -31.564 -42.330 -8.753 +NUI S24 S24 S S1 -1 -30.331 -41.699 -7.590 +NUI S26 S26 S S -2 -32.683 -39.119 -5.932 +NUI S28 S28 S S1 -1 -35.898 -41.101 -5.647 +NUI C29 C29 C CH2 0 -36.213 -40.951 -7.424 +NUI C30 C30 C CR6 0 -34.935 -40.656 -8.174 +NUI C31 C31 C CR16 0 -33.895 -41.577 -8.144 +NUI C32 C32 C CR16 0 -34.768 -39.476 -8.896 +NUI S33 S33 S S -2 -32.425 -42.839 -4.937 +NUI S35 S35 S S1 -1 -30.588 -42.674 -1.358 +NUI C36 C36 C CH2 0 -29.495 -41.749 -0.230 +NUI C37 C37 C CR6 0 -29.763 -40.261 -0.050 +NUI C38 C38 C CR16 0 -30.910 -39.657 -0.550 +NUI C39 C39 C CR6 0 -31.157 -38.303 -0.387 +NUI C40 C40 C CR16 0 -30.232 -37.534 0.302 +NUI C41 C41 C CR6 0 -29.053 -38.096 0.791 +NUI N42 N42 N NH1 0 -28.160 -37.271 1.528 +NUI C43 C43 C C 0 -27.925 -35.927 1.379 +NUI O44 O44 O O 0 -28.075 -35.305 0.331 +NUI C45 C45 C CH2 0 -27.636 -35.071 2.598 +NUI N46 N46 N NH1 0 -27.563 -35.693 3.920 +NUI C47 C47 C C 0 -28.604 -35.925 4.728 +NUI O48 O48 O O 0 -29.766 -35.979 4.291 +NUI C49 C49 C CH2 0 -28.333 -36.044 6.214 +NUI C50 C50 C CH2 0 -29.036 -34.976 7.055 +NUI C51 C51 C CH2 0 -28.497 -33.539 6.947 +NUI C52 C52 C CH2 0 -29.198 -32.529 7.866 +NUI C53 C53 C CH1 0 -28.818 -31.054 7.701 +NUI S54 S54 S S2 0 -27.142 -30.676 8.298 +NUI C55 C55 C CH2 0 -27.438 -28.927 8.062 +NUI C56 C56 C CH1 0 -28.874 -28.661 8.517 +NUI N57 N57 N NH1 0 -28.971 -28.305 9.916 +NUI C58 C58 C CR5 0 -29.575 -29.247 10.664 +NUI O59 O59 O O 0 -29.741 -29.207 11.892 +NUI N60 N60 N NH1 0 -29.973 -30.235 9.842 +NUI C61 C61 C CH1 0 -29.690 -29.979 8.445 +NUI C62 C62 C CR16 0 -28.857 -39.472 0.657 +NUI C63 C63 C CH2 0 -32.404 -37.673 -0.956 +NUI S64 S64 S S1 -1 -32.124 -37.344 -2.708 +NUI S66 S66 S S -2 -30.009 -40.275 -3.978 +NUI S67 S67 S S -2 -33.688 -40.615 -2.733 +NUI N68 N68 N NH1 0 -27.385 -28.377 -15.439 +NUI H1 H1 H H 0 -31.588 -32.694 -14.479 +NUI H2 H2 H H 0 -30.750 -33.301 -13.282 +NUI H3 H3 H H 0 -31.751 -39.989 -9.984 +NUI H4 H4 H H 0 -27.313 -31.222 -16.360 +NUI H5 H5 H H 0 -27.183 -30.864 -13.928 +NUI H6 H6 H H 0 -27.482 -28.688 -13.453 +NUI H7 H7 H H 0 -29.654 -27.705 -14.532 +NUI H8 H8 H H 0 -29.705 -28.506 -13.139 +NUI H9 H9 H H 0 -29.386 -31.166 -13.239 +NUI H10 H10 H H 0 -29.612 -32.466 -15.760 +NUI H11 H11 H H 0 -28.768 -33.098 -14.585 +NUI H12 H12 H H 0 -30.254 -35.210 -14.560 +NUI H13 H13 H H 0 -31.013 -34.600 -15.803 +NUI H14 H14 H H 0 -33.053 -34.737 -14.429 +NUI H15 H15 H H 0 -32.492 -36.085 -15.038 +NUI H16 H16 H H 0 -33.242 -34.569 -12.171 +NUI H17 H17 H H 0 -31.817 -35.985 -10.375 +NUI H18 H18 H H 0 -32.894 -34.880 -10.041 +NUI H19 H19 H H 0 -32.639 -38.138 -10.925 +NUI H20 H20 H H 0 -31.160 -42.424 -9.632 +NUI H21 H21 H H 0 -31.885 -43.194 -8.445 +NUI H22 H22 H H 0 -36.855 -40.236 -7.570 +NUI H23 H23 H H 0 -36.591 -41.785 -7.747 +NUI H24 H24 H H 0 -33.996 -42.375 -7.644 +NUI H25 H25 H H 0 -35.469 -38.850 -8.939 +NUI H26 H26 H H 0 -28.583 -41.858 -0.547 +NUI H27 H27 H H 0 -29.542 -42.173 0.642 +NUI H28 H28 H H 0 -31.538 -40.175 -1.017 +NUI H29 H29 H H 0 -30.388 -36.615 0.416 +NUI H30 H30 H H 0 -27.702 -37.689 2.154 +NUI H31 H31 H H 0 -28.328 -34.373 2.632 +NUI H32 H32 H H 0 -26.789 -34.603 2.435 +NUI H33 H33 H H 0 -26.741 -35.841 4.220 +NUI H34 H34 H H 0 -27.366 -35.989 6.376 +NUI H35 H35 H H 0 -28.632 -36.928 6.518 +NUI H36 H36 H H 0 -28.993 -35.250 7.997 +NUI H37 H37 H H 0 -29.986 -34.963 6.803 +NUI H38 H38 H H 0 -28.589 -33.243 6.014 +NUI H39 H39 H H 0 -27.538 -33.548 7.158 +NUI H40 H40 H H 0 -29.017 -32.786 8.794 +NUI H41 H41 H H 0 -30.166 -32.610 7.728 +NUI H42 H42 H H 0 -28.848 -30.842 6.723 +NUI H43 H43 H H 0 -27.329 -28.683 7.108 +NUI H44 H44 H H 0 -26.801 -28.392 8.598 +NUI H45 H45 H H 0 -29.291 -27.962 7.959 +NUI H46 H46 H H 0 -28.666 -27.573 10.256 +NUI H47 H47 H H 0 -30.377 -30.936 10.143 +NUI H48 H48 H H 0 -30.535 -29.831 7.957 +NUI H49 H49 H H 0 -28.066 -39.854 0.995 +NUI H50 H50 H H 0 -32.596 -36.837 -0.499 +NUI H51 H51 H H 0 -33.157 -38.278 -0.858 +NUI H52 H52 H H 0 -27.230 -27.535 -15.552 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NUI C10 C(CC[5]HH)(CCHH)(H)2 +NUI C13 C(CCHH)(NCH)(O) +NUI C17 C(NC[6a]H)(CHHN)(O) +NUI C20 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|C<4>} +NUI C21 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NUI C22 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>} +NUI O01 O(C[5]N[5]2) +NUI C02 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +NUI N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +NUI C04 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +NUI C05 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +NUI C06 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +NUI S07 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +NUI C08 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +NUI C09 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +NUI C11 C(CCHH)2(H)2 +NUI C12 C(CCHH)(CNO)(H)2 +NUI O14 O(CCN) +NUI N15 N(CCHH)(CCO)(H) +NUI C16 C(CNO)(NCH)(H)2 +NUI O18 O(CCN) +NUI N19 N(C[6a]C[6a]2)(CCO)(H) +NUI C23 C(C[6a]C[6a]2)(H)2(S) +NUI S24 S(CC[6a]HH) +NUI S26 S +NUI S28 S(CC[6a]HH) +NUI C29 C(C[6a]C[6a]2)(H)2(S) +NUI C30 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>} +NUI C31 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +NUI C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NUI S33 S +NUI S35 S(CC[6a]HH) +NUI C36 C(C[6a]C[6a]2)(H)2(S) +NUI C37 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>} +NUI C38 C[6a](C[6a]C[6a]C)2(H){1|C<3>,2|H<1>} +NUI C39 C[6a](C[6a]C[6a]H)2(CHHS){1|C<3>,1|C<4>,1|N<3>} +NUI C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NUI C41 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|C<4>} +NUI N42 N(C[6a]C[6a]2)(CCO)(H) +NUI C43 C(NC[6a]H)(CHHN)(O) +NUI O44 O(CCN) +NUI C45 C(CNO)(NCH)(H)2 +NUI N46 N(CCHH)(CCO)(H) +NUI C47 C(CCHH)(NCH)(O) +NUI O48 O(CCN) +NUI C49 C(CCHH)(CNO)(H)2 +NUI C50 C(CCHH)2(H)2 +NUI C51 C(CC[5]HH)(CCHH)(H)2 +NUI C52 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +NUI C53 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +NUI S54 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +NUI C55 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +NUI C56 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +NUI N57 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +NUI C58 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +NUI O59 O(C[5]N[5]2) +NUI N60 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +NUI C61 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +NUI C62 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +NUI C63 C(C[6a]C[6a]2)(H)2(S) +NUI S64 S(CC[6a]HH) +NUI S66 S +NUI S67 S +NUI N68 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +NUI H1 H(CCCH) +NUI H2 H(CCCH) +NUI H3 H(C[6a]C[6a]2) +NUI H4 H(N[5]C[5,5]C[5]) +NUI H5 H(C[5,5]C[5,5]C[5]N[5]) +NUI H6 H(C[5,5]C[5,5]C[5]N[5]) +NUI H7 H(C[5]C[5,5]S[5]H) +NUI H8 H(C[5]C[5,5]S[5]H) +NUI H9 H(C[5]C[5,5]S[5]C) +NUI H10 H(CC[5]CH) +NUI H11 H(CC[5]CH) +NUI H12 H(CCCH) +NUI H13 H(CCCH) +NUI H14 H(CCCH) +NUI H15 H(CCCH) +NUI H16 H(NCC) +NUI H17 H(CCHN) +NUI H18 H(CCHN) +NUI H19 H(NC[6a]C) +NUI H20 H(CC[6a]HS) +NUI H21 H(CC[6a]HS) +NUI H22 H(CC[6a]HS) +NUI H23 H(CC[6a]HS) +NUI H24 H(C[6a]C[6a]2) +NUI H25 H(C[6a]C[6a]2) +NUI H26 H(CC[6a]HS) +NUI H27 H(CC[6a]HS) +NUI H28 H(C[6a]C[6a]2) +NUI H29 H(C[6a]C[6a]2) +NUI H30 H(NC[6a]C) +NUI H31 H(CCHN) +NUI H32 H(CCHN) +NUI H33 H(NCC) +NUI H34 H(CCCH) +NUI H35 H(CCCH) +NUI H36 H(CCCH) +NUI H37 H(CCCH) +NUI H38 H(CCCH) +NUI H39 H(CCCH) +NUI H40 H(CC[5]CH) +NUI H41 H(CC[5]CH) +NUI H42 H(C[5]C[5,5]S[5]C) +NUI H43 H(C[5]C[5,5]S[5]H) +NUI H44 H(C[5]C[5,5]S[5]H) +NUI H45 H(C[5,5]C[5,5]C[5]N[5]) +NUI H46 H(N[5]C[5,5]C[5]) +NUI H47 H(N[5]C[5,5]C[5]) +NUI H48 H(C[5,5]C[5,5]C[5]N[5]) +NUI H49 H(C[6a]C[6a]2) +NUI H50 H(CC[6a]HS) +NUI H51 H(CC[6a]HS) +NUI H52 H(N[5]C[5,5]C[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NUI S24 FE25 SING n 2.28 0.04 2.28 0.04 +NUI FE25 S26 SING n 2.27 0.04 2.27 0.04 +NUI FE25 S33 SING n 2.28 0.04 2.28 0.04 +NUI FE25 S66 SING n 2.28 0.04 2.28 0.04 +NUI S26 FE27 SING n 2.27 0.04 2.27 0.04 +NUI S26 FE65 SING n 2.28 0.04 2.28 0.04 +NUI FE27 S28 SING n 2.28 0.04 2.28 0.04 +NUI FE27 S33 SING n 2.28 0.04 2.28 0.04 +NUI FE27 S67 SING n 2.28 0.04 2.28 0.04 +NUI S33 FE34 SING n 2.28 0.04 2.28 0.04 +NUI FE34 S35 SING n 2.28 0.04 2.28 0.04 +NUI FE34 S66 SING n 2.27 0.04 2.27 0.04 +NUI FE34 S67 SING n 2.28 0.04 2.28 0.04 +NUI S64 FE65 SING n 2.28 0.04 2.28 0.04 +NUI FE65 S66 SING n 2.27 0.04 2.27 0.04 +NUI FE65 S67 SING n 2.28 0.04 2.28 0.04 +NUI C10 C09 SINGLE n 1.530 0.0100 1.530 0.0100 +NUI C10 C11 SINGLE n 1.521 0.0200 1.521 0.0200 +NUI C13 C12 SINGLE n 1.510 0.0100 1.510 0.0100 +NUI C13 O14 DOUBLE n 1.234 0.0183 1.234 0.0183 +NUI C13 N15 SINGLE n 1.331 0.0100 1.331 0.0100 +NUI C17 C16 SINGLE n 1.514 0.0100 1.514 0.0100 +NUI C17 O18 DOUBLE n 1.227 0.0121 1.227 0.0121 +NUI C17 N19 SINGLE n 1.348 0.0171 1.348 0.0171 +NUI C20 C21 DOUBLE y 1.392 0.0100 1.392 0.0100 +NUI C20 N19 SINGLE n 1.414 0.0100 1.414 0.0100 +NUI C20 C32 SINGLE y 1.392 0.0100 1.392 0.0100 +NUI C21 C22 SINGLE y 1.390 0.0100 1.390 0.0100 +NUI C22 C23 SINGLE n 1.506 0.0149 1.506 0.0149 +NUI C22 C31 DOUBLE y 1.389 0.0100 1.389 0.0100 +NUI O01 C02 DOUBLE n 1.240 0.0100 1.240 0.0100 +NUI C02 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +NUI C02 N68 SINGLE n 1.346 0.0100 1.346 0.0100 +NUI N03 C04 SINGLE n 1.446 0.0100 1.446 0.0100 +NUI C04 C05 SINGLE n 1.547 0.0194 1.547 0.0194 +NUI C04 C08 SINGLE n 1.556 0.0200 1.556 0.0200 +NUI C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +NUI C05 N68 SINGLE n 1.447 0.0100 1.447 0.0100 +NUI C06 S07 SINGLE n 1.787 0.0200 1.787 0.0200 +NUI S07 C08 SINGLE n 1.818 0.0148 1.818 0.0148 +NUI C08 C09 SINGLE n 1.519 0.0178 1.519 0.0178 +NUI C11 C12 SINGLE n 1.517 0.0200 1.517 0.0200 +NUI N15 C16 SINGLE n 1.459 0.0116 1.459 0.0116 +NUI C23 S24 SINGLE n 1.804 0.0166 1.804 0.0166 +NUI S28 C29 SINGLE n 1.804 0.0166 1.804 0.0166 +NUI C29 C30 SINGLE n 1.506 0.0149 1.506 0.0149 +NUI C30 C31 SINGLE y 1.389 0.0100 1.389 0.0100 +NUI C30 C32 DOUBLE y 1.390 0.0100 1.390 0.0100 +NUI S35 C36 SINGLE n 1.804 0.0166 1.804 0.0166 +NUI C36 C37 SINGLE n 1.506 0.0149 1.506 0.0149 +NUI C37 C38 DOUBLE y 1.389 0.0100 1.389 0.0100 +NUI C37 C62 SINGLE y 1.390 0.0100 1.390 0.0100 +NUI C38 C39 SINGLE y 1.389 0.0100 1.389 0.0100 +NUI C39 C40 DOUBLE y 1.390 0.0100 1.390 0.0100 +NUI C39 C63 SINGLE n 1.506 0.0149 1.506 0.0149 +NUI C40 C41 SINGLE y 1.392 0.0100 1.392 0.0100 +NUI C41 N42 SINGLE n 1.414 0.0100 1.414 0.0100 +NUI C41 C62 DOUBLE y 1.392 0.0100 1.392 0.0100 +NUI N42 C43 SINGLE n 1.348 0.0171 1.348 0.0171 +NUI C43 O44 DOUBLE n 1.227 0.0121 1.227 0.0121 +NUI C43 C45 SINGLE n 1.514 0.0100 1.514 0.0100 +NUI C45 N46 SINGLE n 1.459 0.0116 1.459 0.0116 +NUI N46 C47 SINGLE n 1.331 0.0100 1.331 0.0100 +NUI C47 O48 DOUBLE n 1.234 0.0183 1.234 0.0183 +NUI C47 C49 SINGLE n 1.510 0.0100 1.510 0.0100 +NUI C49 C50 SINGLE n 1.517 0.0200 1.517 0.0200 +NUI C50 C51 SINGLE n 1.521 0.0200 1.521 0.0200 +NUI C51 C52 SINGLE n 1.530 0.0100 1.530 0.0100 +NUI C52 C53 SINGLE n 1.519 0.0178 1.519 0.0178 +NUI C53 S54 SINGLE n 1.818 0.0148 1.818 0.0148 +NUI C53 C61 SINGLE n 1.556 0.0200 1.556 0.0200 +NUI S54 C55 SINGLE n 1.787 0.0200 1.787 0.0200 +NUI C55 C56 SINGLE n 1.529 0.0100 1.529 0.0100 +NUI C56 N57 SINGLE n 1.447 0.0100 1.447 0.0100 +NUI C56 C61 SINGLE n 1.547 0.0194 1.547 0.0194 +NUI N57 C58 SINGLE n 1.346 0.0100 1.346 0.0100 +NUI C58 O59 DOUBLE n 1.240 0.0100 1.240 0.0100 +NUI C58 N60 SINGLE n 1.346 0.0100 1.346 0.0100 +NUI N60 C61 SINGLE n 1.446 0.0100 1.446 0.0100 +NUI C63 S64 SINGLE n 1.804 0.0166 1.804 0.0166 +NUI C10 H1 SINGLE n 1.092 0.0100 0.982 0.0163 +NUI C10 H2 SINGLE n 1.092 0.0100 0.982 0.0163 +NUI C21 H3 SINGLE n 1.085 0.0150 0.941 0.0133 +NUI N03 H4 SINGLE n 1.013 0.0120 0.863 0.0172 +NUI C04 H5 SINGLE n 1.092 0.0100 0.987 0.0184 +NUI C05 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +NUI C06 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +NUI C06 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +NUI C08 H9 SINGLE n 1.092 0.0100 1.000 0.0100 +NUI C09 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +NUI C09 H11 SINGLE n 1.092 0.0100 0.980 0.0163 +NUI C11 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +NUI C11 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +NUI C12 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +NUI C12 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +NUI N15 H16 SINGLE n 1.013 0.0120 0.885 0.0200 +NUI C16 H17 SINGLE n 1.092 0.0100 0.982 0.0200 +NUI C16 H18 SINGLE n 1.092 0.0100 0.982 0.0200 +NUI N19 H19 SINGLE n 1.013 0.0120 0.879 0.0200 +NUI C23 H20 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C23 H21 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C29 H22 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C29 H23 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C31 H24 SINGLE n 1.085 0.0150 0.947 0.0147 +NUI C32 H25 SINGLE n 1.085 0.0150 0.941 0.0133 +NUI C36 H26 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C36 H27 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C38 H28 SINGLE n 1.085 0.0150 0.947 0.0147 +NUI C40 H29 SINGLE n 1.085 0.0150 0.941 0.0133 +NUI N42 H30 SINGLE n 1.013 0.0120 0.879 0.0200 +NUI C45 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +NUI C45 H32 SINGLE n 1.092 0.0100 0.982 0.0200 +NUI N46 H33 SINGLE n 1.013 0.0120 0.885 0.0200 +NUI C49 H34 SINGLE n 1.092 0.0100 0.981 0.0172 +NUI C49 H35 SINGLE n 1.092 0.0100 0.981 0.0172 +NUI C50 H36 SINGLE n 1.092 0.0100 0.982 0.0161 +NUI C50 H37 SINGLE n 1.092 0.0100 0.982 0.0161 +NUI C51 H38 SINGLE n 1.092 0.0100 0.982 0.0163 +NUI C51 H39 SINGLE n 1.092 0.0100 0.982 0.0163 +NUI C52 H40 SINGLE n 1.092 0.0100 0.980 0.0163 +NUI C52 H41 SINGLE n 1.092 0.0100 0.980 0.0163 +NUI C53 H42 SINGLE n 1.092 0.0100 1.000 0.0100 +NUI C55 H43 SINGLE n 1.092 0.0100 0.990 0.0100 +NUI C55 H44 SINGLE n 1.092 0.0100 0.990 0.0100 +NUI C56 H45 SINGLE n 1.092 0.0100 0.987 0.0184 +NUI N57 H46 SINGLE n 1.013 0.0120 0.863 0.0172 +NUI N60 H47 SINGLE n 1.013 0.0120 0.863 0.0172 +NUI C61 H48 SINGLE n 1.092 0.0100 0.987 0.0184 +NUI C62 H49 SINGLE n 1.085 0.0150 0.941 0.0133 +NUI C63 H50 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI C63 H51 SINGLE n 1.092 0.0100 0.971 0.0160 +NUI N68 H52 SINGLE n 1.013 0.0120 0.863 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NUI FE25 S24 C23 109.47 5.0 +NUI FE27 S28 C29 109.47 5.0 +NUI FE65 S64 C63 109.47 5.0 +NUI FE34 S35 C36 109.47 5.0 +NUI C09 C10 C11 112.579 3.00 +NUI C09 C10 H1 109.093 1.50 +NUI C09 C10 H2 109.093 1.50 +NUI C11 C10 H1 108.661 1.50 +NUI C11 C10 H2 108.661 1.50 +NUI H1 C10 H2 107.572 1.94 +NUI C12 C13 O14 121.605 1.50 +NUI C12 C13 N15 116.724 2.00 +NUI O14 C13 N15 121.672 1.50 +NUI C16 C17 O18 120.281 2.98 +NUI C16 C17 N19 115.122 1.94 +NUI O18 C17 N19 124.597 1.50 +NUI C21 C20 N19 120.159 3.00 +NUI C21 C20 C32 119.682 1.50 +NUI N19 C20 C32 120.159 3.00 +NUI C20 C21 C22 120.619 1.50 +NUI C20 C21 H3 119.213 1.50 +NUI C22 C21 H3 120.168 1.50 +NUI C21 C22 C23 120.551 2.16 +NUI C21 C22 C31 118.898 1.50 +NUI C23 C22 C31 120.551 2.16 +NUI O01 C02 N03 125.896 1.55 +NUI O01 C02 N68 125.896 1.55 +NUI N03 C02 N68 108.208 1.50 +NUI C02 N03 C04 113.758 1.58 +NUI C02 N03 H4 121.984 3.00 +NUI C04 N03 H4 124.258 3.00 +NUI N03 C04 C05 102.833 1.50 +NUI N03 C04 C08 114.000 3.00 +NUI N03 C04 H5 110.185 1.50 +NUI C05 C04 C08 108.461 1.50 +NUI C05 C04 H5 110.728 1.50 +NUI C08 C04 H5 110.742 1.50 +NUI C04 C05 C06 108.476 3.00 +NUI C04 C05 N68 102.833 1.50 +NUI C04 C05 H6 110.728 1.50 +NUI C06 C05 N68 114.000 3.00 +NUI C06 C05 H6 110.608 1.50 +NUI N68 C05 H6 110.185 1.50 +NUI C05 C06 S07 106.405 3.00 +NUI C05 C06 H7 110.391 1.50 +NUI C05 C06 H8 110.391 1.50 +NUI S07 C06 H7 110.460 1.50 +NUI S07 C06 H8 110.460 1.50 +NUI H7 C06 H8 108.555 1.50 +NUI C06 S07 C08 89.912 3.00 +NUI C04 C08 S07 104.439 3.00 +NUI C04 C08 C09 115.638 3.00 +NUI C04 C08 H9 108.008 1.50 +NUI S07 C08 C09 112.468 3.00 +NUI S07 C08 H9 107.905 1.50 +NUI C09 C08 H9 107.958 1.50 +NUI C10 C09 C08 114.367 3.00 +NUI C10 C09 H10 108.645 1.50 +NUI C10 C09 H11 108.645 1.50 +NUI C08 C09 H10 108.636 1.50 +NUI C08 C09 H11 108.636 1.50 +NUI H10 C09 H11 107.591 1.50 +NUI C10 C11 C12 113.986 3.00 +NUI C10 C11 H12 108.606 1.80 +NUI C10 C11 H13 108.606 1.80 +NUI C12 C11 H12 108.843 1.50 +NUI C12 C11 H13 108.843 1.50 +NUI H12 C11 H13 107.566 1.82 +NUI C13 C12 C11 112.779 1.69 +NUI C13 C12 H14 108.933 1.50 +NUI C13 C12 H15 108.933 1.50 +NUI C11 C12 H14 108.951 1.50 +NUI C11 C12 H15 108.951 1.50 +NUI H14 C12 H15 107.827 1.56 +NUI C13 N15 C16 122.675 3.00 +NUI C13 N15 H16 117.874 3.00 +NUI C16 N15 H16 119.451 3.00 +NUI C17 C16 N15 115.234 3.00 +NUI C17 C16 H17 108.647 1.50 +NUI C17 C16 H18 108.647 1.50 +NUI N15 C16 H17 109.295 1.50 +NUI N15 C16 H18 109.295 1.50 +NUI H17 C16 H18 107.977 1.96 +NUI C17 N19 C20 128.034 1.50 +NUI C17 N19 H19 116.115 3.00 +NUI C20 N19 H19 115.851 3.00 +NUI C22 C23 S24 109.150 3.00 +NUI C22 C23 H20 109.577 1.50 +NUI C22 C23 H21 109.577 1.50 +NUI S24 C23 H20 109.084 1.50 +NUI S24 C23 H21 109.084 1.50 +NUI H20 C23 H21 109.363 2.15 +NUI S28 C29 C30 109.150 3.00 +NUI S28 C29 H22 109.084 1.50 +NUI S28 C29 H23 109.084 1.50 +NUI C30 C29 H22 109.577 1.50 +NUI C30 C29 H23 109.577 1.50 +NUI H22 C29 H23 109.363 2.15 +NUI C29 C30 C31 120.551 2.16 +NUI C29 C30 C32 120.551 2.16 +NUI C31 C30 C32 118.898 1.50 +NUI C22 C31 C30 121.284 1.50 +NUI C22 C31 H24 119.358 1.50 +NUI C30 C31 H24 119.358 1.50 +NUI C20 C32 C30 120.619 1.50 +NUI C20 C32 H25 119.213 1.50 +NUI C30 C32 H25 120.168 1.50 +NUI S35 C36 C37 109.150 3.00 +NUI S35 C36 H26 109.084 1.50 +NUI S35 C36 H27 109.084 1.50 +NUI C37 C36 H26 109.577 1.50 +NUI C37 C36 H27 109.577 1.50 +NUI H26 C36 H27 109.363 2.15 +NUI C36 C37 C38 120.551 2.16 +NUI C36 C37 C62 120.551 2.16 +NUI C38 C37 C62 118.898 1.50 +NUI C37 C38 C39 121.284 1.50 +NUI C37 C38 H28 119.358 1.50 +NUI C39 C38 H28 119.358 1.50 +NUI C38 C39 C40 118.898 1.50 +NUI C38 C39 C63 120.551 2.16 +NUI C40 C39 C63 120.551 2.16 +NUI C39 C40 C41 120.619 1.50 +NUI C39 C40 H29 120.168 1.50 +NUI C41 C40 H29 119.213 1.50 +NUI C40 C41 N42 120.159 3.00 +NUI C40 C41 C62 119.682 1.50 +NUI N42 C41 C62 120.159 3.00 +NUI C41 N42 C43 128.034 1.50 +NUI C41 N42 H30 115.851 3.00 +NUI C43 N42 H30 116.115 3.00 +NUI N42 C43 O44 124.597 1.50 +NUI N42 C43 C45 115.122 1.94 +NUI O44 C43 C45 120.281 2.98 +NUI C43 C45 N46 115.234 3.00 +NUI C43 C45 H31 108.647 1.50 +NUI C43 C45 H32 108.647 1.50 +NUI N46 C45 H31 109.295 1.50 +NUI N46 C45 H32 109.295 1.50 +NUI H31 C45 H32 107.977 1.96 +NUI C45 N46 C47 122.675 3.00 +NUI C45 N46 H33 119.451 3.00 +NUI C47 N46 H33 117.874 3.00 +NUI N46 C47 O48 121.672 1.50 +NUI N46 C47 C49 116.724 2.00 +NUI O48 C47 C49 121.605 1.50 +NUI C47 C49 C50 112.779 1.69 +NUI C47 C49 H34 108.933 1.50 +NUI C47 C49 H35 108.933 1.50 +NUI C50 C49 H34 108.951 1.50 +NUI C50 C49 H35 108.951 1.50 +NUI H34 C49 H35 107.827 1.56 +NUI C49 C50 C51 113.986 3.00 +NUI C49 C50 H36 108.843 1.50 +NUI C49 C50 H37 108.843 1.50 +NUI C51 C50 H36 108.606 1.80 +NUI C51 C50 H37 108.606 1.80 +NUI H36 C50 H37 107.566 1.82 +NUI C50 C51 C52 112.579 3.00 +NUI C50 C51 H38 108.661 1.50 +NUI C50 C51 H39 108.661 1.50 +NUI C52 C51 H38 109.093 1.50 +NUI C52 C51 H39 109.093 1.50 +NUI H38 C51 H39 107.572 1.94 +NUI C51 C52 C53 114.367 3.00 +NUI C51 C52 H40 108.645 1.50 +NUI C51 C52 H41 108.645 1.50 +NUI C53 C52 H40 108.636 1.50 +NUI C53 C52 H41 108.636 1.50 +NUI H40 C52 H41 107.591 1.50 +NUI C52 C53 S54 112.468 3.00 +NUI C52 C53 C61 115.638 3.00 +NUI C52 C53 H42 107.958 1.50 +NUI S54 C53 C61 104.439 3.00 +NUI S54 C53 H42 107.905 1.50 +NUI C61 C53 H42 108.008 1.50 +NUI C53 S54 C55 89.912 3.00 +NUI S54 C55 C56 106.405 3.00 +NUI S54 C55 H43 110.460 1.50 +NUI S54 C55 H44 110.460 1.50 +NUI C56 C55 H43 110.391 1.50 +NUI C56 C55 H44 110.391 1.50 +NUI H43 C55 H44 108.555 1.50 +NUI C55 C56 N57 114.000 3.00 +NUI C55 C56 C61 108.476 3.00 +NUI C55 C56 H45 110.608 1.50 +NUI N57 C56 C61 102.833 1.50 +NUI N57 C56 H45 110.185 1.50 +NUI C61 C56 H45 110.728 1.50 +NUI C56 N57 C58 113.758 1.58 +NUI C56 N57 H46 124.258 3.00 +NUI C58 N57 H46 121.984 3.00 +NUI N57 C58 O59 125.896 1.55 +NUI N57 C58 N60 108.208 1.50 +NUI O59 C58 N60 125.896 1.55 +NUI C58 N60 C61 113.758 1.58 +NUI C58 N60 H47 121.984 3.00 +NUI C61 N60 H47 124.258 3.00 +NUI C53 C61 C56 108.461 1.50 +NUI C53 C61 N60 114.000 3.00 +NUI C53 C61 H48 110.742 1.50 +NUI C56 C61 N60 102.833 1.50 +NUI C56 C61 H48 110.728 1.50 +NUI N60 C61 H48 110.185 1.50 +NUI C37 C62 C41 120.619 1.50 +NUI C37 C62 H49 120.168 1.50 +NUI C41 C62 H49 119.213 1.50 +NUI C39 C63 S64 109.150 3.00 +NUI C39 C63 H50 109.577 1.50 +NUI C39 C63 H51 109.577 1.50 +NUI S64 C63 H50 109.084 1.50 +NUI S64 C63 H51 109.084 1.50 +NUI H50 C63 H51 109.363 2.15 +NUI C02 N68 C05 113.758 1.58 +NUI C02 N68 H52 121.984 3.00 +NUI C05 N68 H52 124.258 3.00 +NUI S24 FE25 S26 109.471 5.0 +NUI S24 FE25 S33 109.471 5.0 +NUI S24 FE25 S66 109.471 5.0 +NUI S26 FE25 S33 109.471 5.0 +NUI S26 FE25 S66 109.471 5.0 +NUI S33 FE25 S66 109.471 5.0 +NUI S28 FE27 S26 109.471 5.0 +NUI S28 FE27 S33 109.471 5.0 +NUI S28 FE27 S67 109.471 5.0 +NUI S26 FE27 S33 109.471 5.0 +NUI S26 FE27 S67 109.471 5.0 +NUI S33 FE27 S67 109.471 5.0 +NUI S33 FE34 S66 109.471 5.0 +NUI S33 FE34 S67 109.471 5.0 +NUI S33 FE34 S35 109.471 5.0 +NUI S66 FE34 S67 109.471 5.0 +NUI S66 FE34 S35 109.471 5.0 +NUI S67 FE34 S35 109.471 5.0 +NUI S26 FE65 S66 109.471 5.0 +NUI S26 FE65 S67 109.471 5.0 +NUI S26 FE65 S64 109.471 5.0 +NUI S66 FE65 S67 109.471 5.0 +NUI S66 FE65 S64 109.471 5.0 +NUI S67 FE65 S64 109.471 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NUI sp3_sp3_49 C08 C09 C10 C11 180.000 10.0 3 +NUI sp3_sp3_58 C09 C10 C11 C12 180.000 10.0 3 +NUI sp3_sp3_10 C04 C05 C06 S07 -60.000 10.0 3 +NUI sp2_sp3_7 C02 N68 C05 C04 0.000 20.0 6 +NUI sp3_sp3_19 C05 C06 S07 C08 60.000 10.0 3 +NUI sp3_sp3_23 C09 C08 S07 C06 180.000 10.0 3 +NUI sp3_sp3_76 C04 C08 C09 C10 180.000 10.0 3 +NUI sp3_sp3_85 C10 C11 C12 C13 180.000 10.0 3 +NUI sp2_sp3_44 C13 N15 C16 C17 120.000 20.0 6 +NUI sp2_sp3_26 O14 C13 C12 C11 120.000 20.0 6 +NUI sp2_sp2_53 C12 C13 N15 C16 180.000 5.0 2 +NUI sp2_sp2_56 O14 C13 N15 H16 180.000 5.0 2 +NUI sp2_sp3_50 C31 C30 C29 S28 -90.000 20.0 6 +NUI const_17 C32 C30 C31 C22 0.000 0.0 1 +NUI const_20 C29 C30 C31 H24 0.000 0.0 1 +NUI const_21 C31 C30 C32 C20 0.000 0.0 1 +NUI const_24 C29 C30 C32 H25 0.000 0.0 1 +NUI sp2_sp3_32 O18 C17 C16 N15 120.000 20.0 6 +NUI sp2_sp2_57 C16 C17 N19 C20 180.000 5.0 2 +NUI sp2_sp2_60 O18 C17 N19 H19 180.000 5.0 2 +NUI sp2_sp3_56 C38 C37 C36 S35 -90.000 20.0 6 +NUI const_25 C62 C37 C38 C39 0.000 0.0 1 +NUI const_28 C36 C37 C38 H28 0.000 0.0 1 +NUI const_73 C38 C37 C62 C41 0.000 0.0 1 +NUI const_76 C36 C37 C62 H49 0.000 0.0 1 +NUI const_29 C37 C38 C39 C40 0.000 0.0 1 +NUI const_32 H28 C38 C39 C63 0.000 0.0 1 +NUI const_33 C38 C39 C40 C41 0.000 0.0 1 +NUI const_36 C63 C39 C40 H29 0.000 0.0 1 +NUI sp2_sp3_62 C38 C39 C63 S64 -90.000 20.0 6 +NUI const_37 C39 C40 C41 C62 0.000 0.0 1 +NUI const_40 H29 C40 C41 N42 0.000 0.0 1 +NUI sp2_sp2_77 C40 C41 N42 C43 180.000 5.0 2 +NUI sp2_sp2_80 C62 C41 N42 H30 180.000 5.0 2 +NUI const_41 C40 C41 C62 C37 0.000 0.0 1 +NUI const_44 N42 C41 C62 H49 0.000 0.0 1 +NUI sp2_sp2_81 C45 C43 N42 C41 180.000 5.0 2 +NUI sp2_sp2_84 O44 C43 N42 H30 180.000 5.0 2 +NUI sp2_sp3_68 N42 C43 C45 N46 120.000 20.0 6 +NUI sp2_sp2_61 C21 C20 N19 C17 180.000 5.0 2 +NUI sp2_sp2_64 C32 C20 N19 H19 180.000 5.0 2 +NUI const_65 C21 C20 C32 C30 0.000 0.0 1 +NUI const_68 N19 C20 C32 H25 0.000 0.0 1 +NUI const_sp2_sp2_5 C32 C20 C21 C22 0.000 0.0 1 +NUI const_sp2_sp2_8 N19 C20 C21 H3 0.000 0.0 1 +NUI sp2_sp3_74 C47 N46 C45 C43 120.000 20.0 6 +NUI sp2_sp2_85 C49 C47 N46 C45 180.000 5.0 2 +NUI sp2_sp2_88 O48 C47 N46 H33 180.000 5.0 2 +NUI sp2_sp3_80 N46 C47 C49 C50 120.000 20.0 6 +NUI sp3_sp3_94 C47 C49 C50 C51 180.000 10.0 3 +NUI sp3_sp3_103 C49 C50 C51 C52 180.000 10.0 3 +NUI sp3_sp3_112 C50 C51 C52 C53 180.000 10.0 3 +NUI sp3_sp3_121 C51 C52 C53 S54 180.000 10.0 3 +NUI sp3_sp3_26 C52 C53 S54 C55 -60.000 10.0 3 +NUI sp3_sp3_133 C52 C53 C61 C56 60.000 10.0 3 +NUI const_sp2_sp2_9 C20 C21 C22 C31 0.000 0.0 1 +NUI const_12 H3 C21 C22 C23 0.000 0.0 1 +NUI sp3_sp3_28 C56 C55 S54 C53 -60.000 10.0 3 +NUI sp3_sp3_32 S54 C55 C56 N57 180.000 10.0 3 +NUI sp2_sp3_14 C58 N57 C56 C55 120.000 20.0 6 +NUI sp3_sp3_40 C55 C56 C61 C53 -60.000 10.0 3 +NUI sp2_sp2_45 N60 C58 N57 C56 0.000 5.0 1 +NUI sp2_sp2_48 O59 C58 N57 H46 0.000 5.0 1 +NUI sp2_sp2_49 N57 C58 N60 C61 0.000 5.0 1 +NUI sp2_sp2_52 O59 C58 N60 H47 0.000 5.0 1 +NUI sp2_sp3_20 C58 N60 C61 C53 120.000 20.0 6 +NUI sp2_sp3_38 C21 C22 C23 S24 -90.000 20.0 6 +NUI const_13 C21 C22 C31 C30 0.000 0.0 1 +NUI const_16 C23 C22 C31 H24 0.000 0.0 1 +NUI sp2_sp2_69 N03 C02 N68 C05 0.000 5.0 1 +NUI sp2_sp2_72 O01 C02 N68 H52 0.000 5.0 1 +NUI sp2_sp2_1 N68 C02 N03 C04 0.000 5.0 1 +NUI sp2_sp2_4 O01 C02 N03 H4 0.000 5.0 1 +NUI sp2_sp3_1 C02 N03 C04 C05 0.000 20.0 6 +NUI sp3_sp3_2 N03 C04 C05 C06 180.000 10.0 3 +NUI sp3_sp3_71 N03 C04 C08 C09 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NUI chir_1 C04 N03 C08 C05 positive +NUI chir_2 C05 N68 C06 C04 negative +NUI chir_3 C08 S07 C04 C09 positive +NUI chir_4 C53 S54 C61 C52 positive +NUI chir_5 C56 N57 C55 C61 negative +NUI chir_6 C61 N60 C53 C56 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NUI plan-1 C20 0.020 +NUI plan-1 C21 0.020 +NUI plan-1 C22 0.020 +NUI plan-1 C23 0.020 +NUI plan-1 C29 0.020 +NUI plan-1 C30 0.020 +NUI plan-1 C31 0.020 +NUI plan-1 C32 0.020 +NUI plan-1 H24 0.020 +NUI plan-1 H25 0.020 +NUI plan-1 H3 0.020 +NUI plan-1 N19 0.020 +NUI plan-2 C36 0.020 +NUI plan-2 C37 0.020 +NUI plan-2 C38 0.020 +NUI plan-2 C39 0.020 +NUI plan-2 C40 0.020 +NUI plan-2 C41 0.020 +NUI plan-2 C62 0.020 +NUI plan-2 C63 0.020 +NUI plan-2 H28 0.020 +NUI plan-2 H29 0.020 +NUI plan-2 H49 0.020 +NUI plan-2 N42 0.020 +NUI plan-3 C12 0.020 +NUI plan-3 C13 0.020 +NUI plan-3 N15 0.020 +NUI plan-3 O14 0.020 +NUI plan-4 C16 0.020 +NUI plan-4 C17 0.020 +NUI plan-4 N19 0.020 +NUI plan-4 O18 0.020 +NUI plan-5 C02 0.020 +NUI plan-5 N03 0.020 +NUI plan-5 N68 0.020 +NUI plan-5 O01 0.020 +NUI plan-6 C02 0.020 +NUI plan-6 C04 0.020 +NUI plan-6 H4 0.020 +NUI plan-6 N03 0.020 +NUI plan-7 C13 0.020 +NUI plan-7 C16 0.020 +NUI plan-7 H16 0.020 +NUI plan-7 N15 0.020 +NUI plan-8 C17 0.020 +NUI plan-8 C20 0.020 +NUI plan-8 H19 0.020 +NUI plan-8 N19 0.020 +NUI plan-9 C41 0.020 +NUI plan-9 C43 0.020 +NUI plan-9 H30 0.020 +NUI plan-9 N42 0.020 +NUI plan-10 C43 0.020 +NUI plan-10 C45 0.020 +NUI plan-10 N42 0.020 +NUI plan-10 O44 0.020 +NUI plan-11 C45 0.020 +NUI plan-11 C47 0.020 +NUI plan-11 H33 0.020 +NUI plan-11 N46 0.020 +NUI plan-12 C47 0.020 +NUI plan-12 C49 0.020 +NUI plan-12 N46 0.020 +NUI plan-12 O48 0.020 +NUI plan-13 C56 0.020 +NUI plan-13 C58 0.020 +NUI plan-13 H46 0.020 +NUI plan-13 N57 0.020 +NUI plan-14 C58 0.020 +NUI plan-14 N57 0.020 +NUI plan-14 N60 0.020 +NUI plan-14 O59 0.020 +NUI plan-15 C58 0.020 +NUI plan-15 C61 0.020 +NUI plan-15 H47 0.020 +NUI plan-15 N60 0.020 +NUI plan-16 C02 0.020 +NUI plan-16 C05 0.020 +NUI plan-16 H52 0.020 +NUI plan-16 N68 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NUI ring-1 C04 NO +NUI ring-1 C05 NO +NUI ring-1 C06 NO +NUI ring-1 S07 NO +NUI ring-1 C08 NO +NUI ring-2 C02 NO +NUI ring-2 N03 NO +NUI ring-2 C04 NO +NUI ring-2 C05 NO +NUI ring-2 N68 NO +NUI ring-3 C20 YES +NUI ring-3 C21 YES +NUI ring-3 C22 YES +NUI ring-3 C30 YES +NUI ring-3 C31 YES +NUI ring-3 C32 YES +NUI ring-4 C37 YES +NUI ring-4 C38 YES +NUI ring-4 C39 YES +NUI ring-4 C40 YES +NUI ring-4 C41 YES +NUI ring-4 C62 YES +NUI ring-5 C53 NO +NUI ring-5 S54 NO +NUI ring-5 C55 NO +NUI ring-5 C56 NO +NUI ring-5 C61 NO +NUI ring-6 C56 NO +NUI ring-6 N57 NO +NUI ring-6 C58 NO +NUI ring-6 N60 NO +NUI ring-6 C61 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NUI acedrg 290 "dictionary generator" +NUI acedrg_database 12 "data source" +NUI rdkit 2019.09.1 "Chemoinformatics tool" +NUI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NUI servalcat 0.4.62 'optimization tool' diff --git a/n/NWS.cif b/n/NWS.cif new file mode 100644 index 0000000000..976310a2b5 --- /dev/null +++ b/n/NWS.cif @@ -0,0 +1,619 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NWS NWS Moco-AMP NON-POLYMER 73 49 . + +data_comp_NWS + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NWS MO1 MO1 MO MO 6.00 7.675 36.748 -27.630 +NWS C1 C1 C CH1 0 3.308 44.555 -27.255 +NWS C2 C2 C CR6 0 13.652 37.141 -34.447 +NWS C3 C3 C CH1 0 2.733 44.739 -28.660 +NWS C4 C4 C CH1 0 3.040 43.382 -29.316 +NWS C5 C5 C CR6 0 12.956 35.984 -32.443 +NWS C6 C6 C CH1 0 4.305 42.889 -28.586 +NWS C7 C7 C CR66 0 11.663 36.590 -32.650 +NWS C8 C8 C CH2 0 5.594 42.904 -29.382 +NWS C9 C9 C CH1 0 9.252 36.854 -32.003 +NWS C10 C10 C CH1 0 9.217 38.079 -32.969 +NWS C11 C11 C CR66 0 11.475 37.449 -33.749 +NWS C12 C12 C CR6 0 3.408 48.358 -24.195 +NWS C13 C13 C CR56 0 3.830 47.547 -25.265 +NWS C14 C14 C CR15 0 4.774 46.610 -26.923 +NWS C15 C15 C CR56 0 3.098 46.404 -25.527 +NWS C16 C16 C CR16 0 1.704 46.823 -23.871 +NWS C17 C17 C CH2 0 9.259 40.689 -30.322 +NWS C18 C18 C CH1 0 8.516 39.618 -31.122 +NWS C19 C19 C CR6 0 8.145 38.384 -30.313 +NWS C20 C20 C CR6 0 8.581 37.151 -30.657 +NWS N1 N1 N NRD6 0 12.458 37.706 -34.646 +NWS N2 N2 N NH2 0 14.638 37.389 -35.306 +NWS N3 N3 N NR16 0 13.915 36.306 -33.397 +NWS N4 N4 N NR16 0 10.612 36.360 -31.776 +NWS N5 N5 N NR16 0 10.268 38.036 -33.976 +NWS N6 N6 N NH2 0 4.021 49.486 -23.833 +NWS N7 N7 N NRD5 0 4.887 47.666 -26.156 +NWS N8 N8 N NR5 0 3.711 45.803 -26.601 +NWS N9 N9 N NRD6 0 2.011 45.986 -24.855 +NWS N10 N10 N NRD6 0 2.314 47.955 -23.503 +NWS O1 O1 O OH1 0 1.357 45.048 -28.563 +NWS O2 O2 O OH1 0 1.964 42.462 -29.152 +NWS O3 O3 O O 0 13.246 35.228 -31.521 +NWS O4 O4 O O2 0 4.458 43.737 -27.424 +NWS O5 O5 O O2 0 6.029 44.277 -29.607 +NWS O6 O6 O O2 0 8.434 43.692 -30.019 +NWS O7 O7 O O 0 7.583 45.965 -30.621 +NWS O8 O8 O OP -1 6.874 43.933 -31.971 +NWS O9 O9 O O 0 10.226 44.169 -31.714 +NWS O10 O10 O OP -1 10.828 43.172 -29.440 +NWS O11 O11 O O2 0 9.580 41.820 -31.171 +NWS O12 O12 O O2 0 9.371 39.312 -32.243 +NWS O13 O13 O O -1 9.253 36.608 -26.985 +NWS O14 O14 O O -2 7.120 37.509 -26.202 +NWS O15 O15 O O -1 6.558 35.470 -27.423 +NWS P1 P1 P P 0 7.217 44.526 -30.652 +NWS P2 P2 P P 0 9.878 43.278 -30.578 +NWS S1 S1 S S1 -1 7.141 38.514 -28.973 +NWS S2 S2 S S1 -1 8.385 35.871 -29.593 +NWS H1 H1 H H 0 2.626 44.074 -26.673 +NWS H2 H2 H H 0 3.219 45.463 -29.130 +NWS H3 H3 H H 0 3.213 43.512 -30.284 +NWS H4 H4 H H 0 4.150 41.960 -28.281 +NWS H6 H6 H H 0 5.454 42.446 -30.251 +NWS H5 H5 H H 0 6.294 42.411 -28.881 +NWS H7 H7 H H 0 8.736 36.131 -32.444 +NWS H8 H8 H H 0 8.347 38.092 -33.440 +NWS H9 H9 H H 0 5.363 46.421 -27.634 +NWS H10 H10 H H 0 0.946 46.586 -23.357 +NWS H11 H11 H H 0 10.082 40.302 -29.951 +NWS H12 H12 H H 0 8.697 40.984 -29.573 +NWS H13 H13 H H 0 7.670 40.015 -31.459 +NWS H16 H16 H H 0 14.502 37.920 -35.992 +NWS H17 H17 H H 0 15.430 37.027 -35.194 +NWS H18 H18 H H 0 14.719 35.958 -33.317 +NWS H19 H19 H H 0 10.776 35.872 -31.075 +NWS H20 H20 H H 0 10.145 38.458 -34.743 +NWS H21 H21 H H 0 3.717 49.959 -23.155 +NWS H22 H22 H H 0 4.733 49.759 -24.274 +NWS H23 H23 H H 0 1.050 45.257 -29.318 +NWS H24 H24 H H 0 2.078 41.780 -29.631 +NWS H14 H14 H H 0 9.256 36.016 -26.353 +NWS H15 H15 H H 0 5.759 35.795 -27.345 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NWS C1 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +NWS C2 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +NWS C3 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +NWS C4 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +NWS C5 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +NWS C6 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +NWS C7 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +NWS C8 C(C[5]C[5]O[5]H)(OP)(H)2 +NWS C9 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +NWS C10 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +NWS C11 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +NWS C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +NWS C13 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +NWS C14 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +NWS C15 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +NWS C16 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +NWS C17 C(C[6]C[6]O[6]H)(OP)(H)2 +NWS C18 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +NWS C19 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +NWS C20 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +NWS N1 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +NWS N2 N(C[6a]N[6a]2)(H)2 +NWS N3 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +NWS N4 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +NWS N5 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +NWS N6 N(C[6a]C[5a,6a]N[6a])(H)2 +NWS N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +NWS N8 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +NWS N9 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +NWS N10 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +NWS O1 O(C[5]C[5]2H)(H) +NWS O2 O(C[5]C[5]2H)(H) +NWS O3 O(C[6a]C[6,6a]N[6a]) +NWS O4 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +NWS O5 O(CC[5]HH)(PO3) +NWS O6 O(PO3)2 +NWS O7 O(PO3) +NWS O8 O(PO3) +NWS O9 O(PO3) +NWS O10 O(PO3) +NWS O11 O(CC[6]HH)(PO3) +NWS O12 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +NWS O13 O(H) +NWS O14 O +NWS O15 O(H) +NWS P1 P(OC)(OP)(O)2 +NWS P2 P(OC)(OP)(O)2 +NWS S1 S(C[6]C[6]2) +NWS S2 S(C[6]C[6,6]C[6]) +NWS H1 H(C[5]N[5a]C[5]O[5]) +NWS H2 H(C[5]C[5]2O) +NWS H3 H(C[5]C[5]2O) +NWS H4 H(C[5]C[5]O[5]C) +NWS H6 H(CC[5]HO) +NWS H5 H(CC[5]HO) +NWS H7 H(C[6,6]C[6,6]C[6]N[6]) +NWS H8 H(C[6,6]C[6,6]N[6]O[6]) +NWS H9 H(C[5a]N[5a]2) +NWS H10 H(C[6a]N[6a]2) +NWS H11 H(CC[6]HO) +NWS H12 H(CC[6]HO) +NWS H13 H(C[6]C[6]O[6]C) +NWS H16 H(NC[6a]H) +NWS H17 H(NC[6a]H) +NWS H18 H(N[6a]C[6a]2) +NWS H19 H(N[6]C[6,6a]C[6,6]) +NWS H20 H(N[6]C[6,6a]C[6,6]) +NWS H21 H(NC[6a]H) +NWS H22 H(NC[6a]H) +NWS H23 H(OC[5]) +NWS H24 H(OC[5]) +NWS H14 H(O) +NWS H15 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NWS O13 MO1 SING n 1.71 0.02 1.71 0.02 +NWS O14 MO1 DOUB n 1.71 0.02 1.71 0.02 +NWS O15 MO1 SING n 1.71 0.02 1.71 0.02 +NWS S1 MO1 SING n 2.31 0.07 2.31 0.07 +NWS MO1 S2 SING n 2.31 0.07 2.31 0.07 +NWS C1 C3 SINGLE n 1.528 0.0100 1.528 0.0100 +NWS C1 N8 SINGLE n 1.462 0.0102 1.462 0.0102 +NWS C1 O4 SINGLE n 1.423 0.0100 1.423 0.0100 +NWS C2 N1 DOUBLE y 1.333 0.0117 1.333 0.0117 +NWS C2 N2 SINGLE n 1.326 0.0123 1.326 0.0123 +NWS C2 N3 SINGLE y 1.364 0.0100 1.364 0.0100 +NWS C3 C4 SINGLE n 1.532 0.0103 1.532 0.0103 +NWS C3 O1 SINGLE n 1.412 0.0100 1.412 0.0100 +NWS C4 C6 SINGLE n 1.532 0.0100 1.532 0.0100 +NWS C4 O2 SINGLE n 1.422 0.0100 1.422 0.0100 +NWS C5 C7 SINGLE y 1.447 0.0200 1.447 0.0200 +NWS C5 N3 SINGLE y 1.391 0.0100 1.391 0.0100 +NWS C5 O3 DOUBLE n 1.227 0.0196 1.227 0.0196 +NWS C6 C8 SINGLE n 1.509 0.0100 1.509 0.0100 +NWS C6 O4 SINGLE n 1.444 0.0100 1.444 0.0100 +NWS C7 C11 DOUBLE y 1.409 0.0193 1.409 0.0193 +NWS C7 N4 SINGLE n 1.374 0.0200 1.374 0.0200 +NWS C8 O5 SINGLE n 1.445 0.0200 1.445 0.0200 +NWS C9 C10 SINGLE n 1.539 0.0166 1.539 0.0166 +NWS C9 C20 SINGLE n 1.508 0.0200 1.508 0.0200 +NWS C9 N4 SINGLE n 1.458 0.0103 1.458 0.0103 +NWS C10 N5 SINGLE n 1.443 0.0170 1.443 0.0170 +NWS C10 O12 SINGLE n 1.435 0.0100 1.435 0.0100 +NWS C11 N1 SINGLE y 1.355 0.0100 1.355 0.0100 +NWS C11 N5 SINGLE n 1.357 0.0100 1.357 0.0100 +NWS C12 C13 DOUBLE y 1.407 0.0100 1.407 0.0100 +NWS C12 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +NWS C12 N10 SINGLE y 1.355 0.0106 1.355 0.0106 +NWS C13 C15 SINGLE y 1.382 0.0100 1.382 0.0100 +NWS C13 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +NWS C14 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +NWS C14 N8 SINGLE y 1.371 0.0100 1.371 0.0100 +NWS C15 N8 SINGLE y 1.374 0.0101 1.374 0.0101 +NWS C15 N9 DOUBLE y 1.344 0.0100 1.344 0.0100 +NWS C16 N9 SINGLE y 1.329 0.0100 1.329 0.0100 +NWS C16 N10 DOUBLE y 1.338 0.0100 1.338 0.0100 +NWS C17 C18 SINGLE n 1.520 0.0171 1.520 0.0171 +NWS C17 O11 SINGLE n 1.442 0.0200 1.442 0.0200 +NWS C18 C19 SINGLE n 1.513 0.0100 1.513 0.0100 +NWS C18 O12 SINGLE n 1.434 0.0121 1.434 0.0121 +NWS C19 C20 DOUBLE n 1.324 0.0200 1.324 0.0200 +NWS C19 S1 SINGLE n 1.672 0.0199 1.672 0.0199 +NWS C20 S2 SINGLE n 1.672 0.0199 1.672 0.0199 +NWS O5 P1 SINGLE n 1.598 0.0100 1.598 0.0100 +NWS O6 P1 SINGLE n 1.600 0.0185 1.600 0.0185 +NWS O6 P2 SINGLE n 1.600 0.0185 1.600 0.0185 +NWS O7 P1 DOUBLE n 1.485 0.0100 1.485 0.0100 +NWS O8 P1 SINGLE n 1.485 0.0100 1.485 0.0100 +NWS O9 P2 DOUBLE n 1.485 0.0100 1.485 0.0100 +NWS O10 P2 SINGLE n 1.485 0.0100 1.485 0.0100 +NWS O11 P2 SINGLE n 1.599 0.0103 1.599 0.0103 +NWS C1 H1 SINGLE n 1.092 0.0100 1.016 0.0200 +NWS C3 H2 SINGLE n 1.092 0.0100 0.991 0.0200 +NWS C4 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +NWS C6 H4 SINGLE n 1.092 0.0100 0.990 0.0200 +NWS C8 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +NWS C8 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +NWS C9 H7 SINGLE n 1.092 0.0100 0.991 0.0141 +NWS C10 H8 SINGLE n 1.092 0.0100 0.989 0.0184 +NWS C14 H9 SINGLE n 1.085 0.0150 0.942 0.0168 +NWS C16 H10 SINGLE n 1.085 0.0150 0.946 0.0200 +NWS C17 H11 SINGLE n 1.092 0.0100 0.982 0.0167 +NWS C17 H12 SINGLE n 1.092 0.0100 0.982 0.0167 +NWS C18 H13 SINGLE n 1.092 0.0100 0.994 0.0111 +NWS N2 H16 SINGLE n 1.013 0.0120 0.877 0.0200 +NWS N2 H17 SINGLE n 1.013 0.0120 0.877 0.0200 +NWS N3 H18 SINGLE n 1.013 0.0120 0.880 0.0100 +NWS N4 H19 SINGLE n 1.013 0.0120 0.870 0.0100 +NWS N5 H20 SINGLE n 1.013 0.0120 0.883 0.0200 +NWS N6 H21 SINGLE n 1.013 0.0120 0.880 0.0200 +NWS N6 H22 SINGLE n 1.013 0.0120 0.880 0.0200 +NWS O1 H23 SINGLE n 0.972 0.0180 0.839 0.0200 +NWS O2 H24 SINGLE n 0.972 0.0180 0.839 0.0200 +NWS O13 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +NWS O15 H15 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NWS MO1 O13 H14 109.47 5.0 +NWS MO1 O15 H15 109.47 5.0 +NWS MO1 S1 C19 109.47 5.0 +NWS MO1 S2 C20 109.47 5.0 +NWS C3 C1 N8 113.380 2.77 +NWS C3 C1 O4 106.114 1.65 +NWS C3 C1 H1 109.222 1.50 +NWS N8 C1 O4 108.577 1.50 +NWS N8 C1 H1 109.411 1.50 +NWS O4 C1 H1 109.833 2.53 +NWS N1 C2 N2 119.589 1.50 +NWS N1 C2 N3 122.858 1.50 +NWS N2 C2 N3 117.553 1.50 +NWS C1 C3 C4 101.406 1.50 +NWS C1 C3 O1 110.814 3.00 +NWS C1 C3 H2 110.342 1.91 +NWS C4 C3 O1 112.677 3.00 +NWS C4 C3 H2 110.788 1.91 +NWS O1 C3 H2 110.904 1.50 +NWS C3 C4 C6 102.593 1.50 +NWS C3 C4 O2 111.671 3.00 +NWS C3 C4 H3 110.454 1.85 +NWS C6 C4 O2 110.713 3.00 +NWS C6 C4 H3 110.577 3.00 +NWS O2 C4 H3 110.541 2.08 +NWS C7 C5 N3 115.585 3.00 +NWS C7 C5 O3 125.190 1.50 +NWS N3 C5 O3 119.225 2.84 +NWS C4 C6 C8 115.288 1.50 +NWS C4 C6 O4 105.318 1.50 +NWS C4 C6 H4 109.322 2.54 +NWS C8 C6 O4 109.154 1.50 +NWS C8 C6 H4 108.351 1.59 +NWS O4 C6 H4 109.120 1.50 +NWS C5 C7 C11 119.452 1.50 +NWS C5 C7 N4 120.469 2.04 +NWS C11 C7 N4 120.079 3.00 +NWS C6 C8 O5 109.454 1.61 +NWS C6 C8 H6 109.589 1.50 +NWS C6 C8 H5 109.589 1.50 +NWS O5 C8 H6 109.882 1.50 +NWS O5 C8 H5 109.882 1.50 +NWS H6 C8 H5 108.471 1.50 +NWS C10 C9 C20 109.988 3.00 +NWS C10 C9 N4 109.290 3.00 +NWS C10 C9 H7 107.403 2.37 +NWS C20 C9 N4 110.830 2.93 +NWS C20 C9 H7 108.812 2.80 +NWS N4 C9 H7 108.197 1.50 +NWS C9 C10 N5 109.290 3.00 +NWS C9 C10 O12 109.978 2.58 +NWS C9 C10 H8 109.192 1.50 +NWS N5 C10 O12 110.427 3.00 +NWS N5 C10 H8 108.160 1.50 +NWS O12 C10 H8 108.977 1.50 +NWS C7 C11 N1 122.549 1.50 +NWS C7 C11 N5 121.298 1.50 +NWS N1 C11 N5 116.153 1.66 +NWS C13 C12 N6 123.773 1.50 +NWS C13 C12 N10 117.375 1.50 +NWS N6 C12 N10 118.852 1.50 +NWS C12 C13 C15 117.356 1.50 +NWS C12 C13 N7 131.998 1.50 +NWS C15 C13 N7 110.646 1.50 +NWS N7 C14 N8 113.692 1.50 +NWS N7 C14 H9 123.359 1.50 +NWS N8 C14 H9 122.949 1.50 +NWS C13 C15 N8 105.797 1.50 +NWS C13 C15 N9 126.355 1.50 +NWS N8 C15 N9 127.848 1.50 +NWS N9 C16 N10 129.210 1.50 +NWS N9 C16 H10 115.427 1.50 +NWS N10 C16 H10 115.363 1.50 +NWS C18 C17 O11 110.226 3.00 +NWS C18 C17 H11 109.325 1.50 +NWS C18 C17 H12 109.325 1.50 +NWS O11 C17 H11 110.257 1.50 +NWS O11 C17 H12 110.257 1.50 +NWS H11 C17 H12 108.245 1.50 +NWS C17 C18 C19 109.982 3.00 +NWS C17 C18 O12 107.470 3.00 +NWS C17 C18 H13 107.605 3.00 +NWS C19 C18 O12 110.824 3.00 +NWS C19 C18 H13 106.671 3.00 +NWS O12 C18 H13 108.723 2.29 +NWS C18 C19 C20 120.739 1.50 +NWS C18 C19 S1 118.907 3.00 +NWS C20 C19 S1 120.354 3.00 +NWS C9 C20 C19 120.677 1.50 +NWS C9 C20 S2 118.938 3.00 +NWS C19 C20 S2 120.385 3.00 +NWS C2 N1 C11 117.305 1.50 +NWS C2 N2 H16 120.016 1.50 +NWS C2 N2 H17 120.016 1.50 +NWS H16 N2 H17 119.969 3.00 +NWS C2 N3 C5 122.251 1.50 +NWS C2 N3 H18 118.992 1.50 +NWS C5 N3 H18 118.757 1.50 +NWS C7 N4 C9 120.174 3.00 +NWS C7 N4 H19 119.816 3.00 +NWS C9 N4 H19 120.010 1.50 +NWS C10 N5 C11 121.564 1.50 +NWS C10 N5 H20 120.035 2.02 +NWS C11 N5 H20 118.401 1.50 +NWS C12 N6 H21 119.818 3.00 +NWS C12 N6 H22 119.818 3.00 +NWS H21 N6 H22 120.363 3.00 +NWS C13 N7 C14 103.906 1.50 +NWS C1 N8 C14 127.072 3.00 +NWS C1 N8 C15 126.969 2.94 +NWS C14 N8 C15 105.958 1.50 +NWS C15 N9 C16 111.101 1.50 +NWS C12 N10 C16 118.603 1.50 +NWS C3 O1 H23 109.217 3.00 +NWS C4 O2 H24 109.389 3.00 +NWS C1 O4 C6 109.502 2.85 +NWS C8 O5 P1 116.362 1.50 +NWS P1 O6 P2 133.108 3.00 +NWS C17 O11 P2 118.610 3.00 +NWS C10 O12 C18 112.920 3.00 +NWS O5 P1 O6 100.137 3.00 +NWS O5 P1 O7 109.340 2.31 +NWS O5 P1 O8 109.340 2.31 +NWS O6 P1 O7 109.053 3.00 +NWS O6 P1 O8 109.053 3.00 +NWS O7 P1 O8 118.805 3.00 +NWS O6 P2 O9 109.053 3.00 +NWS O6 P2 O10 109.053 3.00 +NWS O6 P2 O11 100.192 3.00 +NWS O9 P2 O10 118.805 3.00 +NWS O9 P2 O11 108.008 3.00 +NWS O10 P2 O11 108.008 3.00 +NWS O13 MO1 O15 119.999 5.0 +NWS O13 MO1 S1 120.001 5.0 +NWS O13 MO1 S2 90.0 5.0 +NWS O13 MO1 O14 90.0 5.0 +NWS O15 MO1 S1 120.001 5.0 +NWS O15 MO1 S2 90.0 5.0 +NWS O15 MO1 O14 90.0 5.0 +NWS S1 MO1 S2 90.0 5.0 +NWS S1 MO1 O14 90.0 5.0 +NWS S2 MO1 O14 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NWS sp3_sp3_20 N8 C1 C3 O1 60.000 10.0 3 +NWS sp2_sp3_19 C14 N8 C1 C3 150.000 20.0 6 +NWS sp3_sp3_46 C3 C1 O4 C6 180.000 10.0 3 +NWS const_15 C7 C11 N1 C2 0.000 0.0 1 +NWS sp2_sp2_5 C7 C11 N5 C10 0.000 5.0 1 +NWS sp2_sp2_8 N1 C11 N5 H20 0.000 5.0 1 +NWS const_25 N10 C12 C13 C15 0.000 0.0 1 +NWS const_28 N6 C12 C13 N7 0.000 0.0 1 +NWS sp2_sp2_61 C13 C12 N6 H21 180.000 5.0 2 +NWS sp2_sp2_64 N10 C12 N6 H22 180.000 5.0 2 +NWS const_65 C13 C12 N10 C16 0.000 0.0 1 +NWS const_29 C12 C13 C15 N9 0.000 0.0 1 +NWS const_32 N7 C13 C15 N8 0.000 0.0 1 +NWS const_67 C15 C13 N7 C14 0.000 0.0 1 +NWS const_47 N8 C14 N7 C13 0.000 0.0 1 +NWS const_43 N7 C14 N8 C15 0.000 0.0 1 +NWS const_46 H9 C14 N8 C1 0.000 0.0 1 +NWS const_39 C13 C15 N8 C14 0.000 0.0 1 +NWS const_42 N9 C15 N8 C1 0.000 0.0 1 +NWS const_33 C13 C15 N9 C16 0.000 0.0 1 +NWS const_35 N10 C16 N9 C15 0.000 0.0 1 +NWS const_37 N9 C16 N10 C12 0.000 0.0 1 +NWS sp3_sp3_67 O11 C17 C18 C19 180.000 10.0 3 +NWS sp3_sp3_76 C18 C17 O11 P2 180.000 10.0 3 +NWS sp2_sp3_17 S1 C19 C18 C17 -60.000 20.0 6 +NWS sp3_sp3_14 C17 C18 O12 C10 -60.000 10.0 3 +NWS sp2_sp2_9 C18 C19 C20 C9 0.000 5.0 1 +NWS sp2_sp2_12 S1 C19 C20 S2 0.000 5.0 1 +NWS const_13 N3 C2 N1 C11 0.000 0.0 1 +NWS sp2_sp2_49 N3 C2 N2 H16 180.000 5.0 2 +NWS sp2_sp2_52 N1 C2 N2 H17 180.000 5.0 2 +NWS const_53 N1 C2 N3 C5 0.000 0.0 1 +NWS const_56 N2 C2 N3 H18 0.000 0.0 1 +NWS sp3_sp3_29 O1 C3 C4 O2 -60.000 10.0 3 +NWS sp3_sp3_49 C1 C3 O1 H23 180.000 10.0 3 +NWS sp3_sp3_79 C8 O5 P1 O6 180.000 10.0 3 +NWS sp3_sp3_83 P2 O6 P1 O5 -60.000 10.0 3 +NWS sp3_sp3_87 P1 O6 P2 O9 60.000 10.0 3 +NWS sp3_sp3_52 C3 C4 O2 H24 180.000 10.0 3 +NWS sp3_sp3_38 O2 C4 C6 C8 60.000 10.0 3 +NWS sp3_sp3_88 C17 O11 P2 O6 180.000 10.0 3 +NWS const_21 C7 C5 N3 C2 0.000 0.0 1 +NWS const_24 O3 C5 N3 H18 0.000 0.0 1 +NWS const_17 N3 C5 C7 C11 0.000 0.0 1 +NWS const_20 O3 C5 C7 N4 0.000 0.0 1 +NWS sp3_sp3_44 C8 C6 O4 C1 180.000 10.0 3 +NWS sp3_sp3_55 C4 C6 C8 O5 180.000 10.0 3 +NWS const_sp2_sp2_1 N1 C11 C7 C5 0.000 0.0 1 +NWS const_sp2_sp2_4 N5 C11 C7 N4 0.000 0.0 1 +NWS sp2_sp2_57 C11 C7 N4 C9 0.000 5.0 1 +NWS sp2_sp2_60 C5 C7 N4 H19 0.000 5.0 1 +NWS sp3_sp3_64 C6 C8 O5 P1 180.000 10.0 3 +NWS sp2_sp3_28 S2 C20 C9 C10 180.000 20.0 6 +NWS sp2_sp3_7 C7 N4 C9 C10 0.000 20.0 6 +NWS sp3_sp3_2 N5 C10 C9 C20 60.000 10.0 3 +NWS sp2_sp3_1 C11 N5 C10 C9 0.000 20.0 6 +NWS sp3_sp3_10 C9 C10 O12 C18 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +NWS chir_1 C1 O4 N8 C3 negative +NWS chir_2 C3 O1 C1 C4 negative +NWS chir_3 C4 O2 C6 C3 positive +NWS chir_4 C6 O4 C4 C8 negative +NWS chir_5 C9 N4 C20 C10 negative +NWS chir_6 C10 O12 N5 C9 negative +NWS chir_7 C18 O12 C19 C17 negative +NWS chir_8 P1 O6 O5 O8 both +NWS chir_9 P2 O6 O11 O10 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +NWS plan-1 C11 0.020 +NWS plan-1 C2 0.020 +NWS plan-1 C5 0.020 +NWS plan-1 C7 0.020 +NWS plan-1 H18 0.020 +NWS plan-1 N1 0.020 +NWS plan-1 N2 0.020 +NWS plan-1 N3 0.020 +NWS plan-1 N4 0.020 +NWS plan-1 N5 0.020 +NWS plan-1 O3 0.020 +NWS plan-2 C12 0.020 +NWS plan-2 C13 0.020 +NWS plan-2 C15 0.020 +NWS plan-2 C16 0.020 +NWS plan-2 H10 0.020 +NWS plan-2 N10 0.020 +NWS plan-2 N6 0.020 +NWS plan-2 N7 0.020 +NWS plan-2 N8 0.020 +NWS plan-2 N9 0.020 +NWS plan-3 C1 0.020 +NWS plan-3 C12 0.020 +NWS plan-3 C13 0.020 +NWS plan-3 C14 0.020 +NWS plan-3 C15 0.020 +NWS plan-3 H9 0.020 +NWS plan-3 N7 0.020 +NWS plan-3 N8 0.020 +NWS plan-3 N9 0.020 +NWS plan-4 C18 0.020 +NWS plan-4 C19 0.020 +NWS plan-4 C20 0.020 +NWS plan-4 S1 0.020 +NWS plan-5 C19 0.020 +NWS plan-5 C20 0.020 +NWS plan-5 C9 0.020 +NWS plan-5 S2 0.020 +NWS plan-6 C2 0.020 +NWS plan-6 H16 0.020 +NWS plan-6 H17 0.020 +NWS plan-6 N2 0.020 +NWS plan-7 C7 0.020 +NWS plan-7 C9 0.020 +NWS plan-7 H19 0.020 +NWS plan-7 N4 0.020 +NWS plan-8 C10 0.020 +NWS plan-8 C11 0.020 +NWS plan-8 H20 0.020 +NWS plan-8 N5 0.020 +NWS plan-9 C12 0.020 +NWS plan-9 H21 0.020 +NWS plan-9 H22 0.020 +NWS plan-9 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NWS ring-1 C1 NO +NWS ring-1 C3 NO +NWS ring-1 C4 NO +NWS ring-1 C6 NO +NWS ring-1 O4 NO +NWS ring-2 C2 YES +NWS ring-2 C5 YES +NWS ring-2 C7 YES +NWS ring-2 C11 YES +NWS ring-2 N1 YES +NWS ring-2 N3 YES +NWS ring-3 C7 NO +NWS ring-3 C9 NO +NWS ring-3 C10 NO +NWS ring-3 C11 NO +NWS ring-3 N4 NO +NWS ring-3 N5 NO +NWS ring-4 C12 YES +NWS ring-4 C13 YES +NWS ring-4 C15 YES +NWS ring-4 C16 YES +NWS ring-4 N9 YES +NWS ring-4 N10 YES +NWS ring-5 C13 YES +NWS ring-5 C14 YES +NWS ring-5 C15 YES +NWS ring-5 N7 YES +NWS ring-5 N8 YES +NWS ring-6 C9 NO +NWS ring-6 C10 NO +NWS ring-6 C18 NO +NWS ring-6 C19 NO +NWS ring-6 C20 NO +NWS ring-6 O12 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NWS acedrg 290 "dictionary generator" +NWS acedrg_database 12 "data source" +NWS rdkit 2019.09.1 "Chemoinformatics tool" +NWS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NWS servalcat 0.4.62 'optimization tool' diff --git a/n/NXC.cif b/n/NXC.cif index 0a2876d92d..9d142c3b81 100644 --- a/n/NXC.cif +++ b/n/NXC.cif @@ -7,85 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NXC NXC '"(2,6-bis[(dimethylamino-kappaN)meth' NON-POLYMER 67 34 . +NXC NXC . NON-POLYMER 66 33 . data_comp_NXC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NXC O5 O O -1.000 7.177 12.680 40.771 -NXC N3 N N 1.000 7.177 14.040 40.771 -NXC O4 O O 0.000 8.491 14.392 40.771 -NXC C22 C CR6 0.000 5.904 14.775 40.771 -NXC C23 C CR16 0.000 5.904 16.315 40.771 -NXC H33 H H 0.000 6.842 16.857 40.771 -NXC C19 C CR16 0.000 4.570 17.085 40.771 -NXC H30 H H 0.000 4.570 18.168 40.771 -NXC C21 C CR16 0.000 4.570 14.005 40.771 -NXC H32 H H 0.000 4.570 12.922 40.771 -NXC C20 C CR16 0.000 3.237 14.775 40.771 -NXC H31 H H 0.000 2.299 14.234 40.771 -NXC C18 C CR6 0.000 3.237 16.315 40.771 -NXC O3 O O2 0.000 1.998 17.030 40.771 -NXC P P P 0.000 0.337 16.585 40.771 -NXC O2 O O 0.000 -0.790 16.652 39.574 -NXC O1 O O2 0.000 -0.021 15.326 41.949 -NXC C16 C CH2 0.000 0.816 14.979 43.003 -NXC H16 H H 0.000 1.371 15.842 43.378 -NXC H16A H H 0.000 1.518 14.193 42.718 -NXC C17 C CH3 0.000 -0.107 14.465 44.081 -NXC H17B H H 0.000 -0.786 15.229 44.356 -NXC H17A H H 0.000 -0.644 13.629 43.716 -NXC H17 H H 0.000 0.463 14.178 44.925 -NXC C15 C CH2 0.000 0.873 18.189 41.396 -NXC H15 H H 0.000 1.104 18.831 40.544 -NXC H15A H H 0.000 1.774 18.042 41.995 -NXC C14 C CH2 0.000 -0.203 18.843 42.249 -NXC H14 H H 0.000 -0.579 18.155 43.010 -NXC H14A H H 0.000 -1.035 19.196 41.636 -NXC C13 C CH2 0.000 0.467 20.021 42.919 -NXC H13 H H 0.000 1.047 20.520 42.140 -NXC H13A H H 0.000 1.146 19.598 43.662 -NXC C4 C CR6 0.000 -0.458 21.029 43.589 -NXC C5 C CR16 0.000 -1.169 20.486 44.655 -NXC H5 H H 0.000 -1.054 19.444 44.928 -NXC C6 C CR6 0.000 -2.031 21.319 45.359 -NXC C3 C CR16 0.000 -0.505 22.347 43.143 -NXC H3 H H 0.000 0.109 22.651 42.304 -NXC C2 C CR6 0.000 -1.332 23.276 43.764 -NXC C1 C CR6 0.000 -2.112 22.728 44.901 -NXC C7 C CH2 0.000 -1.641 24.742 43.564 -NXC H7 H H 0.000 -2.020 24.868 42.548 -NXC H7A H H 0.000 -0.708 25.298 43.675 -NXC N1 N NT 0.000 -2.633 25.248 44.525 -NXC C9 C CH3 0.000 -3.797 25.691 43.747 -NXC H9B H H 0.000 -3.503 26.455 43.076 -NXC H9A H H 0.000 -4.188 24.873 43.201 -NXC H9 H H 0.000 -4.539 26.064 44.404 -NXC C8 C CH3 0.000 -2.083 26.412 45.232 -NXC H8B H H 0.000 -1.204 26.128 45.750 -NXC H8A H H 0.000 -1.850 27.172 44.532 -NXC H8 H H 0.000 -2.798 26.775 45.923 -NXC PT PT PT 0.000 -3.347 23.951 45.922 -NXC CL CL CL 0.000 -4.803 25.432 47.058 -NXC N2 N NT 0.000 -3.674 22.226 46.953 -NXC C11 C CH3 0.000 -5.111 21.924 46.889 -NXC H11B H H 0.000 -5.659 22.719 47.324 -NXC H11A H H 0.000 -5.402 21.806 45.878 -NXC H11 H H 0.000 -5.308 21.029 47.420 -NXC C12 C CH3 0.000 -3.317 22.503 48.350 -NXC H12B H H 0.000 -2.299 22.789 48.404 -NXC H12A H H 0.000 -3.924 23.287 48.720 -NXC H12 H H 0.000 -3.470 21.632 48.933 -NXC C10 C CH2 0.000 -2.930 21.027 46.538 -NXC H10A H H 0.000 -3.648 20.250 46.266 -NXC H10 H H 0.000 -2.327 20.684 47.381 +NXC PT PT PT PT 2.00 -3.841 23.715 45.666 +NXC CL CL CL CL -1 -5.138 25.258 46.997 +NXC C1 C1 C CSP -1 -3.034 22.413 44.489 +NXC C6 C6 C CR6 0 -2.591 21.304 45.160 +NXC C10 C10 C CH2 0 -3.244 20.957 46.460 +NXC N2 N2 N N30 0 -3.791 22.221 47.058 +NXC C12 C12 C CH3 0 -2.846 22.906 47.966 +NXC C11 C11 C CH3 0 -5.112 22.016 47.687 +NXC C5 C5 C CR16 0 -1.522 20.557 44.592 +NXC C4 C4 C CR6 0 -0.809 21.062 43.498 +NXC C3 C3 C CR16 0 -1.237 22.259 42.911 +NXC C2 C2 C CR6 0 -2.306 22.998 43.486 +NXC C7 C7 C CH2 0 -2.666 24.389 43.072 +NXC N1 N1 N N30 0 -3.292 25.079 44.248 +NXC C9 C9 C CH3 0 -4.410 25.958 43.846 +NXC C8 C8 C CH3 0 -2.320 25.783 45.112 +NXC C13 C13 C CH2 0 0.437 20.355 42.988 +NXC C14 C14 C CH2 0 0.219 19.333 41.868 +NXC C15 C15 C CH2 0 1.512 18.700 41.346 +NXC P P P P 0 1.293 17.162 40.403 +NXC O2 O2 O O 0 0.327 17.388 39.290 +NXC O1 O1 O O2 0 0.810 15.926 41.286 +NXC C16 C16 C CH2 0 0.899 15.729 42.733 +NXC C17 C17 C CH3 0 0.268 14.467 43.116 +NXC O3 O3 O O 0 2.777 16.827 39.850 +NXC C18 C18 C CR6 0 3.730 16.172 40.597 +NXC C19 C19 C CR16 0 4.632 16.902 41.353 +NXC C20 C20 C CR16 0 3.784 14.789 40.552 +NXC C21 C21 C CR16 0 4.743 14.124 41.294 +NXC C22 C22 C CR6 0 5.630 14.860 42.052 +NXC C23 C23 C CR16 0 5.590 16.237 42.096 +NXC N3 N3 N NH0 1 6.649 14.153 42.838 +NXC O4 O4 O O 0 6.445 13.985 44.031 +NXC O5 O5 O OC -1 7.656 13.765 42.264 +NXC H10 H10 H H 0 -2.610 20.534 47.079 +NXC H10A H10A H H 0 -3.971 20.321 46.288 +NXC H12 H12 H H 0 -3.243 23.721 48.320 +NXC H12A H12A H H 0 -2.033 23.138 47.478 +NXC H12B H12B H H 0 -2.612 22.315 48.710 +NXC H11 H11 H H 0 -5.766 21.784 47.001 +NXC H11A H11A H H 0 -5.406 22.824 48.141 +NXC H11B H11B H H 0 -5.062 21.289 48.338 +NXC H5 H5 H H 0 -1.242 19.704 45.024 +NXC H3 H3 H H 0 -0.751 22.637 42.128 +NXC H7 H7 H H 0 -3.305 24.340 42.328 +NXC H7A H7A H H 0 -1.879 24.888 42.764 +NXC H9 H9 H H 0 -4.110 26.588 43.161 +NXC H9A H9A H H 0 -4.742 26.461 44.609 +NXC H9B H9B H H 0 -5.137 25.415 43.486 +NXC H8 H8 H H 0 -2.773 26.199 45.866 +NXC H8A H8A H H 0 -1.856 26.474 44.598 +NXC H8B H8B H H 0 -1.662 25.147 45.452 +NXC H13 H13 H H 0 0.865 19.898 43.744 +NXC H13A H13A H H 0 1.069 21.035 42.669 +NXC H14 H14 H H 0 -0.242 19.777 41.122 +NXC H14A H14A H H 0 -0.373 18.623 42.199 +NXC H15 H15 H H 0 2.101 18.512 42.105 +NXC H15A H15A H H 0 1.965 19.352 40.775 +NXC H16 H16 H H 0 0.453 16.469 43.191 +NXC H16A H16A H H 0 1.839 15.722 43.004 +NXC H17 H17 H H 0 0.333 14.351 44.083 +NXC H17A H17A H H 0 0.721 13.728 42.669 +NXC H17B H17B H H 0 -0.672 14.480 42.853 +NXC H30 H30 H H 0 4.588 17.843 41.373 +NXC H31 H31 H H 0 3.169 14.303 40.031 +NXC H32 H32 H H 0 4.786 13.183 41.278 +NXC H33 H33 H H 0 6.205 16.722 42.619 loop_ _chem_comp_tree.comp_id @@ -93,157 +95,229 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NXC O5 n/a N3 START -NXC N3 O5 C22 . -NXC O4 N3 . . -NXC C22 N3 C21 . -NXC C23 C22 C19 . -NXC H33 C23 . . -NXC C19 C23 H30 . -NXC H30 C19 . . -NXC C21 C22 C20 . -NXC H32 C21 . . -NXC C20 C21 C18 . -NXC H31 C20 . . -NXC C18 C20 O3 . -NXC O3 C18 P . -NXC P O3 C15 . -NXC O2 P . . -NXC O1 P C16 . -NXC C16 O1 C17 . -NXC H16 C16 . . -NXC H16A C16 . . -NXC C17 C16 H17 . -NXC H17B C17 . . -NXC H17A C17 . . -NXC H17 C17 . . -NXC C15 P C14 . -NXC H15 C15 . . -NXC H15A C15 . . -NXC C14 C15 C13 . -NXC H14 C14 . . -NXC H14A C14 . . -NXC C13 C14 C4 . -NXC H13 C13 . . -NXC H13A C13 . . -NXC C4 C13 C3 . -NXC C5 C4 C6 . -NXC H5 C5 . . -NXC C6 C5 . . -NXC C3 C4 C2 . -NXC H3 C3 . . -NXC C2 C3 C7 . -NXC C1 C2 . . -NXC C7 C2 N1 . -NXC H7 C7 . . -NXC H7A C7 . . -NXC N1 C7 PT . -NXC C9 N1 H9 . -NXC H9B C9 . . -NXC H9A C9 . . -NXC H9 C9 . . -NXC C8 N1 H8 . -NXC H8B C8 . . -NXC H8A C8 . . -NXC H8 C8 . . -NXC PT N1 N2 . -NXC CL PT . . -NXC N2 PT C10 . -NXC C11 N2 H11 . -NXC H11B C11 . . -NXC H11A C11 . . -NXC H11 C11 . . -NXC C12 N2 H12 . -NXC H12B C12 . . -NXC H12A C12 . . -NXC H12 C12 . . -NXC C10 N2 H10 . -NXC H10A C10 . . -NXC H10 C10 . END -NXC PT C1 . ADD -NXC C1 C6 . ADD -NXC C6 C10 . ADD -NXC C18 C19 . ADD +NXC O5 n/a N3 START +NXC N3 O5 C22 . +NXC O4 N3 . . +NXC C22 N3 C21 . +NXC C23 C22 C19 . +NXC H33 C23 . . +NXC C19 C23 H30 . +NXC H30 C19 . . +NXC C21 C22 C20 . +NXC H32 C21 . . +NXC C20 C21 C18 . +NXC H31 C20 . . +NXC C18 C20 O3 . +NXC O3 C18 P . +NXC P O3 C15 . +NXC O2 P . . +NXC O1 P C16 . +NXC C16 O1 C17 . +NXC H16 C16 . . +NXC H16A C16 . . +NXC C17 C16 H17 . +NXC H17B C17 . . +NXC H17A C17 . . +NXC H17 C17 . . +NXC C15 P C14 . +NXC H15 C15 . . +NXC H15A C15 . . +NXC C14 C15 C13 . +NXC H14 C14 . . +NXC H14A C14 . . +NXC C13 C14 C4 . +NXC H13 C13 . . +NXC H13A C13 . . +NXC C4 C13 C3 . +NXC C5 C4 C6 . +NXC H5 C5 . . +NXC C6 C5 . . +NXC C3 C4 C2 . +NXC H3 C3 . . +NXC C2 C3 C7 . +NXC C1 C2 . . +NXC C7 C2 N1 . +NXC H7 C7 . . +NXC H7A C7 . . +NXC N1 C7 PT . +NXC C9 N1 H9 . +NXC H9B C9 . . +NXC H9A C9 . . +NXC H9 C9 . . +NXC C8 N1 H8 . +NXC H8B C8 . . +NXC H8A C8 . . +NXC H8 C8 . . +NXC PT N1 N2 . +NXC CL PT . . +NXC N2 PT C10 . +NXC C11 N2 H11 . +NXC H11B C11 . . +NXC H11A C11 . . +NXC H11 C11 . . +NXC C12 N2 H12 . +NXC H12B C12 . . +NXC H12A C12 . . +NXC H12 C12 . . +NXC C10 N2 H10 . +NXC H10A C10 . . +NXC H10 C10 . END +NXC PT C1 . ADD +NXC C1 C6 . ADD +NXC C6 C10 . ADD +NXC C18 C19 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NXC CL Cl +NXC C1 C[6](C[6]C[6]C)2{1|C<3>,2|H<1>} +NXC C6 C[6](C[6]C[6]H)(C[6]C[6])(CHHN){1|C<3>,2|C<4>} +NXC C10 C(C[6]C[6]2)(NCC)(H)2 +NXC N2 N(CC[6]HH)(CH3)2 +NXC C12 C(NCC)(H)3 +NXC C11 C(NCC)(H)3 +NXC C5 C[6](C[6]C[6]C)2(H){1|C<3>,1|H<1>} +NXC C4 C[6](C[6]C[6]H)2(CCHH){1|C<2>,2|C<4>} +NXC C3 C[6](C[6]C[6]C)2(H){1|C<3>,1|H<1>} +NXC C2 C[6](C[6]C[6]H)(C[6]C[6])(CHHN){1|C<3>,2|C<4>} +NXC C7 C(C[6]C[6]2)(NCC)(H)2 +NXC N1 N(CC[6]HH)(CH3)2 +NXC C9 C(NCC)(H)3 +NXC C8 C(NCC)(H)3 +NXC C13 C(C[6]C[6]2)(CCHH)(H)2 +NXC C14 C(CC[6]HH)(CHHP)(H)2 +NXC C15 C(CCHH)(PO3)(H)2 +NXC P P(OC[6a])(CCHH)(OC)(O) +NXC O2 O(PCOO) +NXC O1 O(CCHH)(PCOO) +NXC C16 C(CH3)(OP)(H)2 +NXC C17 C(CHHO)(H)3 +NXC O3 O(C[6a]C[6a]2)(PCOO) +NXC C18 C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>} +NXC C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +NXC C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +NXC C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +NXC C22 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,2|H<1>} +NXC C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +NXC N3 N(C[6a]C[6a]2)(O)2 +NXC O4 O(NC[6a]O) +NXC O5 O(NC[6a]O) +NXC H10 H(CC[6]HN) +NXC H10A H(CC[6]HN) +NXC H12 H(CHHN) +NXC H12A H(CHHN) +NXC H12B H(CHHN) +NXC H11 H(CHHN) +NXC H11A H(CHHN) +NXC H11B H(CHHN) +NXC H5 H(C[6]C[6]2) +NXC H3 H(C[6]C[6]2) +NXC H7 H(CC[6]HN) +NXC H7A H(CC[6]HN) +NXC H9 H(CHHN) +NXC H9A H(CHHN) +NXC H9B H(CHHN) +NXC H8 H(CHHN) +NXC H8A H(CHHN) +NXC H8B H(CHHN) +NXC H13 H(CC[6]CH) +NXC H13A H(CC[6]CH) +NXC H14 H(CCCH) +NXC H14A H(CCCH) +NXC H15 H(CCHP) +NXC H15A H(CCHP) +NXC H16 H(CCHO) +NXC H16A H(CCHO) +NXC H17 H(CCHH) +NXC H17A H(CCHH) +NXC H17B H(CCHH) +NXC H30 H(C[6a]C[6a]2) +NXC H31 H(C[6a]C[6a]2) +NXC H32 H(C[6a]C[6a]2) +NXC H33 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NXC N2 PT single 2.035 0.020 2.035 0.020 -NXC CL PT single 2.425 0.020 2.425 0.020 -NXC C1 C6 double 1.487 0.020 1.487 0.020 -NXC PT C1 single 2.020 0.020 2.020 0.020 -NXC C6 C10 single 1.511 0.020 1.511 0.020 -NXC C10 N2 single 1.469 0.020 1.469 0.020 -NXC H10 C10 single 1.089 0.010 0.989 0.005 -NXC H10A C10 single 1.089 0.010 0.989 0.005 -NXC C12 N2 single 1.469 0.020 1.469 0.020 -NXC H12 C12 single 1.089 0.010 0.989 0.005 -NXC H12A C12 single 1.089 0.010 0.989 0.005 -NXC H12B C12 single 1.089 0.010 0.989 0.005 -NXC C11 N2 single 1.469 0.020 1.469 0.020 -NXC H11 C11 single 1.089 0.010 0.989 0.005 -NXC H11A C11 single 1.089 0.010 0.989 0.005 -NXC H11B C11 single 1.089 0.010 0.989 0.005 -NXC C6 C5 single 1.390 0.020 1.390 0.020 -NXC H5 C5 single 1.082 0.013 0.975 0.010 -NXC C5 C4 double 1.390 0.020 1.390 0.020 -NXC C3 C4 single 1.390 0.020 1.390 0.020 -NXC C2 C3 double 1.390 0.020 1.390 0.020 -NXC H3 C3 single 1.082 0.013 0.975 0.010 -NXC C1 C2 single 1.487 0.020 1.487 0.020 -NXC C7 C2 single 1.511 0.020 1.511 0.020 -NXC N1 C7 single 1.469 0.020 1.469 0.020 -NXC H7 C7 single 1.089 0.010 0.989 0.005 -NXC H7A C7 single 1.089 0.010 0.989 0.005 -NXC C8 N1 single 1.469 0.020 1.469 0.020 -NXC PT N1 single 2.035 0.020 2.035 0.020 -NXC C9 N1 single 1.469 0.020 1.469 0.020 -NXC H9 C9 single 1.089 0.010 0.989 0.005 -NXC H9A C9 single 1.089 0.010 0.989 0.005 -NXC H9B C9 single 1.089 0.010 0.989 0.005 -NXC H8 C8 single 1.089 0.010 0.989 0.005 -NXC H8A C8 single 1.089 0.010 0.989 0.005 -NXC H8B C8 single 1.089 0.010 0.989 0.005 -NXC C4 C13 single 1.511 0.020 1.511 0.020 -NXC H13 C13 single 1.089 0.010 0.989 0.005 -NXC H13A C13 single 1.089 0.010 0.989 0.005 -NXC C13 C14 single 1.524 0.020 1.524 0.020 -NXC H14 C14 single 1.089 0.010 0.989 0.005 -NXC H14A C14 single 1.089 0.010 0.989 0.005 -NXC C14 C15 single 1.524 0.020 1.524 0.020 -NXC H15 C15 single 1.089 0.010 0.989 0.005 -NXC H15A C15 single 1.089 0.010 0.989 0.005 -NXC C15 P single 1.812 0.020 1.812 0.020 -NXC O1 P single 1.610 0.020 1.610 0.020 -NXC O2 P double 1.480 0.020 1.480 0.020 -NXC C16 O1 single 1.426 0.020 1.426 0.020 -NXC C17 C16 single 1.513 0.020 1.513 0.020 -NXC H16 C16 single 1.089 0.010 0.989 0.005 -NXC H16A C16 single 1.089 0.010 0.989 0.005 -NXC H17 C17 single 1.089 0.010 0.989 0.005 -NXC H17A C17 single 1.089 0.010 0.989 0.005 -NXC H17B C17 single 1.089 0.010 0.989 0.005 -NXC P O3 single 1.610 0.020 1.610 0.020 -NXC O3 C18 single 1.370 0.020 1.370 0.020 -NXC C18 C19 double 1.390 0.020 1.390 0.020 -NXC C18 C20 single 1.390 0.020 1.390 0.020 -NXC C20 C21 double 1.390 0.020 1.390 0.020 -NXC C21 C22 single 1.390 0.020 1.390 0.020 -NXC C23 C22 double 1.390 0.020 1.390 0.020 -NXC C19 C23 single 1.390 0.020 1.390 0.020 -NXC C22 N3 single 1.400 0.020 1.400 0.020 -NXC O4 N3 double 1.220 0.020 1.220 0.020 -NXC N3 O5 single 1.400 0.020 1.400 0.020 -NXC H30 C19 single 1.082 0.013 0.975 0.010 -NXC H31 C20 single 1.082 0.013 0.975 0.010 -NXC H32 C21 single 1.082 0.013 0.975 0.010 -NXC H33 C23 single 1.082 0.013 0.975 0.010 +NXC PT N2 SING n 2.03 0.01 2.03 0.01 +NXC PT CL SING n 2.4 0.02 2.4 0.02 +NXC C1 PT SING n 1.92 0.02 1.92 0.02 +NXC N1 PT SING n 2.03 0.01 2.03 0.01 +NXC C1 C6 DOUBLE n 1.391 0.0200 1.391 0.0200 +NXC C6 C10 SINGLE n 1.501 0.0100 1.501 0.0100 +NXC C10 N2 SINGLE n 1.462 0.0184 1.462 0.0184 +NXC N2 C12 SINGLE n 1.451 0.0153 1.451 0.0153 +NXC N2 C11 SINGLE n 1.451 0.0153 1.451 0.0153 +NXC C6 C5 SINGLE n 1.403 0.0200 1.403 0.0200 +NXC C5 C4 DOUBLE n 1.386 0.0125 1.386 0.0125 +NXC C4 C3 SINGLE n 1.386 0.0125 1.386 0.0125 +NXC C3 C2 DOUBLE n 1.403 0.0200 1.403 0.0200 +NXC C1 C2 SINGLE n 1.391 0.0200 1.391 0.0200 +NXC C2 C7 SINGLE n 1.501 0.0100 1.501 0.0100 +NXC C7 N1 SINGLE n 1.462 0.0184 1.462 0.0184 +NXC N1 C8 SINGLE n 1.451 0.0153 1.451 0.0153 +NXC N1 C9 SINGLE n 1.451 0.0153 1.451 0.0153 +NXC C4 C13 SINGLE n 1.511 0.0165 1.511 0.0165 +NXC C13 C14 SINGLE n 1.522 0.0200 1.522 0.0200 +NXC C14 C15 SINGLE n 1.518 0.0200 1.518 0.0200 +NXC C15 P SINGLE n 1.810 0.0200 1.810 0.0200 +NXC P O1 SINGLE n 1.577 0.0200 1.577 0.0200 +NXC P O2 DOUBLE n 1.491 0.0100 1.491 0.0100 +NXC O1 C16 SINGLE n 1.454 0.0200 1.454 0.0200 +NXC C16 C17 SINGLE n 1.462 0.0200 1.462 0.0200 +NXC P O3 SINGLE n 1.614 0.0119 1.614 0.0119 +NXC O3 C18 SINGLE n 1.372 0.0143 1.372 0.0143 +NXC C18 C19 DOUBLE y 1.384 0.0105 1.384 0.0105 +NXC C18 C20 SINGLE y 1.384 0.0105 1.384 0.0105 +NXC C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +NXC C21 C22 SINGLE y 1.379 0.0100 1.379 0.0100 +NXC C22 C23 DOUBLE y 1.379 0.0100 1.379 0.0100 +NXC C19 C23 SINGLE y 1.383 0.0100 1.383 0.0100 +NXC C22 N3 SINGLE n 1.468 0.0122 1.468 0.0122 +NXC N3 O4 DOUBLE n 1.222 0.0124 1.222 0.0124 +NXC N3 O5 SINGLE n 1.222 0.0124 1.222 0.0124 +NXC C10 H10 SINGLE n 1.092 0.0100 0.979 0.0184 +NXC C10 H10A SINGLE n 1.092 0.0100 0.979 0.0184 +NXC C12 H12 SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C12 H12A SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C12 H12B SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C11 H11 SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C11 H11A SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C11 H11B SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C5 H5 SINGLE n 1.085 0.0150 0.994 0.0200 +NXC C3 H3 SINGLE n 1.085 0.0150 0.994 0.0200 +NXC C7 H7 SINGLE n 1.092 0.0100 0.979 0.0184 +NXC C7 H7A SINGLE n 1.092 0.0100 0.979 0.0184 +NXC C9 H9 SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C9 H9A SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C9 H9B SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C8 H8 SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C8 H8A SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C8 H8B SINGLE n 1.092 0.0100 0.974 0.0200 +NXC C13 H13 SINGLE n 1.092 0.0100 0.980 0.0200 +NXC C13 H13A SINGLE n 1.092 0.0100 0.980 0.0200 +NXC C14 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +NXC C14 H14A SINGLE n 1.092 0.0100 0.982 0.0161 +NXC C15 H15 SINGLE n 1.092 0.0100 0.978 0.0200 +NXC C15 H15A SINGLE n 1.092 0.0100 0.978 0.0200 +NXC C16 H16 SINGLE n 1.092 0.0100 0.978 0.0152 +NXC C16 H16A SINGLE n 1.092 0.0100 0.978 0.0152 +NXC C17 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +NXC C17 H17A SINGLE n 1.092 0.0100 0.976 0.0140 +NXC C17 H17B SINGLE n 1.092 0.0100 0.976 0.0140 +NXC C19 H30 SINGLE n 1.085 0.0150 0.942 0.0153 +NXC C20 H31 SINGLE n 1.085 0.0150 0.942 0.0153 +NXC C21 H32 SINGLE n 1.085 0.0150 0.942 0.0165 +NXC C23 H33 SINGLE n 1.085 0.0150 0.942 0.0165 loop_ _chem_comp_angle.comp_id @@ -252,137 +326,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NXC O5 N3 O4 120.000 3.000 -NXC O5 N3 C22 120.000 3.000 -NXC O4 N3 C22 120.000 3.000 -NXC N3 C22 C23 120.000 3.000 -NXC N3 C22 C21 120.000 3.000 -NXC C23 C22 C21 120.000 3.000 -NXC C22 C23 H33 120.000 3.000 -NXC C22 C23 C19 120.000 3.000 -NXC H33 C23 C19 120.000 3.000 -NXC C23 C19 H30 120.000 3.000 -NXC C23 C19 C18 120.000 3.000 -NXC H30 C19 C18 120.000 3.000 -NXC C22 C21 H32 120.000 3.000 -NXC C22 C21 C20 120.000 3.000 -NXC H32 C21 C20 120.000 3.000 -NXC C21 C20 H31 120.000 3.000 -NXC C21 C20 C18 120.000 3.000 -NXC H31 C20 C18 120.000 3.000 -NXC C20 C18 O3 120.000 3.000 -NXC C20 C18 C19 120.000 3.000 -NXC O3 C18 C19 120.000 3.000 -NXC C18 O3 P 120.000 3.000 -NXC O3 P O2 109.500 3.000 -NXC O3 P O1 102.600 3.000 -NXC O3 P C15 109.500 3.000 -NXC O2 P O1 109.500 3.000 -NXC O2 P C15 109.500 3.000 -NXC O1 P C15 109.500 3.000 -NXC P O1 C16 120.500 3.000 -NXC O1 C16 H16 109.470 3.000 -NXC O1 C16 H16A 109.470 3.000 -NXC O1 C16 C17 109.470 3.000 -NXC H16 C16 H16A 107.900 3.000 -NXC H16 C16 C17 109.470 3.000 -NXC H16A C16 C17 109.470 3.000 -NXC C16 C17 H17B 109.470 3.000 -NXC C16 C17 H17A 109.470 3.000 -NXC C16 C17 H17 109.470 3.000 -NXC H17B C17 H17A 109.470 3.000 -NXC H17B C17 H17 109.470 3.000 -NXC H17A C17 H17 109.470 3.000 -NXC P C15 H15 109.500 3.000 -NXC P C15 H15A 109.500 3.000 -NXC P C15 C14 109.500 3.000 -NXC H15 C15 H15A 107.900 3.000 -NXC H15 C15 C14 109.470 3.000 -NXC H15A C15 C14 109.470 3.000 -NXC C15 C14 H14 109.470 3.000 -NXC C15 C14 H14A 109.470 3.000 -NXC C15 C14 C13 111.000 3.000 -NXC H14 C14 H14A 107.900 3.000 -NXC H14 C14 C13 109.470 3.000 -NXC H14A C14 C13 109.470 3.000 -NXC C14 C13 H13 109.470 3.000 -NXC C14 C13 H13A 109.470 3.000 -NXC C14 C13 C4 109.470 3.000 -NXC H13 C13 H13A 107.900 3.000 -NXC H13 C13 C4 109.470 3.000 -NXC H13A C13 C4 109.470 3.000 -NXC C13 C4 C5 120.000 3.000 -NXC C13 C4 C3 120.000 3.000 -NXC C5 C4 C3 120.000 3.000 -NXC C4 C5 H5 120.000 3.000 -NXC C4 C5 C6 120.000 3.000 -NXC H5 C5 C6 120.000 3.000 -NXC C5 C6 C1 120.000 3.000 -NXC C5 C6 C10 120.000 3.000 -NXC C1 C6 C10 120.000 3.000 -NXC C4 C3 H3 120.000 3.000 -NXC C4 C3 C2 120.000 3.000 -NXC H3 C3 C2 120.000 3.000 -NXC C3 C2 C1 120.000 3.000 -NXC C3 C2 C7 120.000 3.000 -NXC C1 C2 C7 120.000 3.000 -NXC C2 C1 PT 120.000 3.000 -NXC C2 C1 C6 120.000 3.000 -NXC PT C1 C6 120.000 3.000 -NXC C2 C7 H7 109.470 3.000 -NXC C2 C7 H7A 109.470 3.000 -NXC C2 C7 N1 109.500 3.000 -NXC H7 C7 H7A 107.900 3.000 -NXC H7 C7 N1 109.470 3.000 -NXC H7A C7 N1 109.470 3.000 -NXC C7 N1 C9 109.470 3.000 -NXC C7 N1 C8 109.470 3.000 -NXC C7 N1 PT 109.500 3.000 -NXC C9 N1 C8 109.470 3.000 -NXC C9 N1 PT 109.500 3.000 -NXC C8 N1 PT 109.500 3.000 -NXC N1 C9 H9B 109.470 3.000 -NXC N1 C9 H9A 109.470 3.000 -NXC N1 C9 H9 109.470 3.000 -NXC H9B C9 H9A 109.470 3.000 -NXC H9B C9 H9 109.470 3.000 -NXC H9A C9 H9 109.470 3.000 -NXC N1 C8 H8B 109.470 3.000 -NXC N1 C8 H8A 109.470 3.000 -NXC N1 C8 H8 109.470 3.000 -NXC H8B C8 H8A 109.470 3.000 -NXC H8B C8 H8 109.470 3.000 -NXC H8A C8 H8 109.470 3.000 -NXC N1 PT CL 90.000 3.000 -NXC N1 PT N2 90.000 3.000 -NXC N1 PT C1 90.000 3.000 -NXC CL PT N2 90.000 3.000 -NXC CL PT C1 180.000 3.000 -NXC N2 PT C1 90.000 3.000 -NXC PT N2 C11 109.500 3.000 -NXC PT N2 C12 109.500 3.000 -NXC PT N2 C10 109.500 3.000 -NXC C11 N2 C12 109.470 3.000 -NXC C11 N2 C10 109.470 3.000 -NXC C12 N2 C10 109.470 3.000 -NXC N2 C11 H11B 109.470 3.000 -NXC N2 C11 H11A 109.470 3.000 -NXC N2 C11 H11 109.470 3.000 -NXC H11B C11 H11A 109.470 3.000 -NXC H11B C11 H11 109.470 3.000 -NXC H11A C11 H11 109.470 3.000 -NXC N2 C12 H12B 109.470 3.000 -NXC N2 C12 H12A 109.470 3.000 -NXC N2 C12 H12 109.470 3.000 -NXC H12B C12 H12A 109.470 3.000 -NXC H12B C12 H12 109.470 3.000 -NXC H12A C12 H12 109.470 3.000 -NXC N2 C10 H10A 109.470 3.000 -NXC N2 C10 H10 109.470 3.000 -NXC N2 C10 C6 109.500 3.000 -NXC H10A C10 H10 107.900 3.000 -NXC H10A C10 C6 109.470 3.000 -NXC H10 C10 C6 109.470 3.000 +NXC C6 C1 C2 122.901 1.50 +NXC C1 C6 C10 120.770 1.50 +NXC C1 C6 C5 118.962 3.00 +NXC C10 C6 C5 120.269 2.12 +NXC C6 C10 N2 113.152 3.00 +NXC C6 C10 H10 109.215 3.00 +NXC C6 C10 H10A 109.215 3.00 +NXC N2 C10 H10 108.837 1.50 +NXC N2 C10 H10A 108.837 1.50 +NXC H10 C10 H10A 107.858 1.50 +NXC C10 N2 C12 112.975 3.00 +NXC C10 N2 C11 112.975 3.00 +NXC C12 N2 C11 109.916 1.62 +NXC N2 C12 H12 109.598 1.50 +NXC N2 C12 H12A 109.598 1.50 +NXC N2 C12 H12B 109.598 1.50 +NXC H12 C12 H12A 109.430 1.62 +NXC H12 C12 H12B 109.430 1.62 +NXC H12A C12 H12B 109.430 1.62 +NXC N2 C11 H11 109.598 1.50 +NXC N2 C11 H11A 109.598 1.50 +NXC N2 C11 H11B 109.598 1.50 +NXC H11 C11 H11A 109.430 1.62 +NXC H11 C11 H11B 109.430 1.62 +NXC H11A C11 H11B 109.430 1.62 +NXC C6 C5 C4 120.464 2.58 +NXC C6 C5 H5 119.335 3.00 +NXC C4 C5 H5 120.202 1.50 +NXC C5 C4 C3 118.248 1.50 +NXC C5 C4 C13 120.876 2.77 +NXC C3 C4 C13 120.876 2.77 +NXC C4 C3 C2 120.464 2.58 +NXC C4 C3 H3 120.202 1.50 +NXC C2 C3 H3 119.335 3.00 +NXC C3 C2 C1 118.962 3.00 +NXC C3 C2 C7 120.269 2.12 +NXC C1 C2 C7 120.770 1.50 +NXC C2 C7 N1 113.152 3.00 +NXC C2 C7 H7 109.215 3.00 +NXC C2 C7 H7A 109.215 3.00 +NXC N1 C7 H7 108.837 1.50 +NXC N1 C7 H7A 108.837 1.50 +NXC H7 C7 H7A 107.858 1.50 +NXC C7 N1 C8 112.975 3.00 +NXC C7 N1 C9 112.975 3.00 +NXC C8 N1 C9 109.916 1.62 +NXC N1 C9 H9 109.598 1.50 +NXC N1 C9 H9A 109.598 1.50 +NXC N1 C9 H9B 109.598 1.50 +NXC H9 C9 H9A 109.430 1.62 +NXC H9 C9 H9B 109.430 1.62 +NXC H9A C9 H9B 109.430 1.62 +NXC N1 C8 H8 109.598 1.50 +NXC N1 C8 H8A 109.598 1.50 +NXC N1 C8 H8B 109.598 1.50 +NXC H8 C8 H8A 109.430 1.62 +NXC H8 C8 H8B 109.430 1.62 +NXC H8A C8 H8B 109.430 1.62 +NXC C4 C13 C14 113.704 3.00 +NXC C4 C13 H13 108.827 1.50 +NXC C4 C13 H13A 108.827 1.50 +NXC C14 C13 H13 108.780 1.50 +NXC C14 C13 H13A 108.780 1.50 +NXC H13 C13 H13A 107.579 1.53 +NXC C13 C14 C15 113.251 3.00 +NXC C13 C14 H14 108.800 1.50 +NXC C13 C14 H14A 108.800 1.50 +NXC C15 C14 H14 109.074 1.50 +NXC C15 C14 H14A 109.074 1.50 +NXC H14 C14 H14A 107.693 2.03 +NXC C14 C15 P 111.429 3.00 +NXC C14 C15 H15 108.411 1.50 +NXC C14 C15 H15A 108.411 1.50 +NXC P C15 H15 108.573 2.05 +NXC P C15 H15A 108.573 2.05 +NXC H15 C15 H15A 107.607 1.50 +NXC C15 P O1 105.303 3.00 +NXC C15 P O2 110.433 3.00 +NXC C15 P O3 102.551 3.00 +NXC O1 P O2 110.822 3.00 +NXC O1 P O3 103.894 3.00 +NXC O2 P O3 112.101 1.50 +NXC P O1 C16 121.760 3.00 +NXC O1 C16 C17 110.531 3.00 +NXC O1 C16 H16 109.466 1.50 +NXC O1 C16 H16A 109.466 1.50 +NXC C17 C16 H16 109.562 1.61 +NXC C17 C16 H16A 109.562 1.61 +NXC H16 C16 H16A 108.207 1.50 +NXC C16 C17 H17 109.469 1.83 +NXC C16 C17 H17A 109.469 1.83 +NXC C16 C17 H17B 109.469 1.83 +NXC H17 C17 H17A 109.425 1.50 +NXC H17 C17 H17B 109.425 1.50 +NXC H17A C17 H17B 109.425 1.50 +NXC P O3 C18 121.776 1.50 +NXC O3 C18 C19 119.268 3.00 +NXC O3 C18 C20 119.268 3.00 +NXC C19 C18 C20 121.463 1.50 +NXC C18 C19 C23 119.232 1.50 +NXC C18 C19 H30 120.610 1.50 +NXC C23 C19 H30 120.158 1.50 +NXC C18 C20 C21 119.232 1.50 +NXC C18 C20 H31 120.610 1.50 +NXC C21 C20 H31 120.158 1.50 +NXC C20 C21 C22 118.936 1.50 +NXC C20 C21 H32 120.154 1.50 +NXC C22 C21 H32 120.910 1.50 +NXC C21 C22 C23 122.200 1.50 +NXC C21 C22 N3 118.900 1.50 +NXC C23 C22 N3 118.900 1.50 +NXC C22 C23 C19 118.936 1.50 +NXC C22 C23 H33 120.910 1.50 +NXC C19 C23 H33 120.154 1.50 +NXC C22 N3 O4 118.248 1.50 +NXC C22 N3 O5 118.248 1.50 +NXC O4 N3 O5 123.504 1.50 +NXC C1 PT N1 82.441 4.505 +NXC C1 PT CL 179.998 4.296 +NXC C1 PT N2 82.441 4.505 +NXC N1 PT CL 97.593 3.824 +NXC N1 PT N2 164.342 6.221 +NXC CL PT N2 97.593 3.824 loop_ _chem_comp_tor.comp_id @@ -394,39 +460,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NXC var_1 O5 N3 C22 C21 0.000 20.000 1 -NXC CONST_1 N3 C22 C23 C19 180.000 0.000 0 -NXC CONST_2 C22 C23 C19 C18 0.000 0.000 0 -NXC CONST_3 N3 C22 C21 C20 180.000 0.000 0 -NXC CONST_4 C22 C21 C20 C18 0.000 0.000 0 -NXC CONST_5 C21 C20 C18 O3 180.000 0.000 0 -NXC CONST_6 C20 C18 C19 C23 0.000 0.000 0 -NXC var_2 C20 C18 O3 P 0.000 20.000 1 -NXC var_3 C18 O3 P C15 156.104 20.000 1 -NXC var_4 O3 P O1 C16 16.602 20.000 1 -NXC var_5 P O1 C16 C17 151.286 20.000 1 -NXC var_6 O1 C16 C17 H17 179.977 20.000 3 -NXC var_7 O3 P C15 C14 -163.106 20.000 1 -NXC var_8 P C15 C14 C13 169.083 20.000 3 -NXC var_9 C15 C14 C13 C4 166.934 20.000 3 -NXC var_10 C14 C13 C4 C3 -117.501 20.000 2 -NXC CONST_7 C13 C4 C5 C6 180.000 0.000 0 -NXC CONST_8 C4 C5 C6 C1 0.000 0.000 0 -NXC var_11 C5 C6 C10 N2 -179.773 20.000 2 -NXC CONST_9 C13 C4 C3 C2 180.000 0.000 0 -NXC CONST_10 C4 C3 C2 C7 180.000 0.000 0 -NXC CONST_11 C3 C2 C1 PT 180.000 0.000 0 -NXC CONST_12 C2 C1 C6 C5 0.000 0.000 0 -NXC var_12 C3 C2 C7 N1 179.503 20.000 2 -NXC var_13 C2 C7 N1 PT 1.435 20.000 1 -NXC var_14 C7 N1 C9 H9 179.993 20.000 1 -NXC var_15 C7 N1 C8 H8 179.984 20.000 1 -NXC var_16 C7 N1 PT N2 -4.713 20.000 1 -NXC var_17 N1 PT C1 C2 1.066 20.000 1 -NXC var_18 N1 PT N2 C10 4.114 20.000 1 -NXC var_19 PT N2 C11 H11 -179.989 20.000 1 -NXC var_20 PT N2 C12 H12 179.977 20.000 1 -NXC var_21 PT N2 C10 C6 -0.555 20.000 1 +NXC sp2_sp3_8 C3 C2 C7 N1 -90.000 20.0 6 +NXC sp3_sp3_20 C2 C7 N1 C8 -60.000 10.0 3 +NXC sp3_sp3_32 H9 C9 N1 C7 -60.000 10.0 3 +NXC sp3_sp3_25 H8 C8 N1 C7 180.000 10.0 3 +NXC sp3_sp3_37 C4 C13 C14 C15 180.000 10.0 3 +NXC sp3_sp3_46 C13 C14 C15 P 180.000 10.0 3 +NXC sp3_sp3_55 C14 C15 P O1 180.000 10.0 3 +NXC sp3_sp3_64 C16 O1 P C15 180.000 10.0 3 +NXC sp3_sp3_79 C15 P O3 C18 180.000 20.0 3 +NXC other_tor_4 C6 C1 C2 C7 180.000 20.0 1 +NXC other_tor_2 C2 C1 C6 C10 180.000 20.0 1 +NXC sp3_sp3_67 C17 C16 O1 P 180.000 10.0 3 +NXC sp3_sp3_70 O1 C16 C17 H17 180.000 10.0 3 +NXC sp2_sp2_37 C19 C18 O3 P 180.000 5.0 2 +NXC const_sp2_sp2_1 C20 C18 C19 C23 0.000 0.0 1 +NXC const_sp2_sp2_4 O3 C18 C19 H30 0.000 0.0 1 +NXC const_39 C19 C18 C20 C21 0.000 0.0 1 +NXC const_42 O3 C18 C20 H31 0.000 0.0 1 +NXC const_sp2_sp2_5 C18 C19 C23 C22 0.000 0.0 1 +NXC const_sp2_sp2_8 H30 C19 C23 H33 0.000 0.0 1 +NXC const_17 C18 C20 C21 C22 0.000 0.0 1 +NXC const_20 H31 C20 C21 H32 0.000 0.0 1 +NXC const_13 C20 C21 C22 C23 0.000 0.0 1 +NXC const_16 H32 C21 C22 N3 0.000 0.0 1 +NXC const_sp2_sp2_9 C21 C22 C23 C19 0.000 0.0 1 +NXC const_12 N3 C22 C23 H33 0.000 0.0 1 +NXC sp2_sp2_43 C21 C22 N3 O4 180.000 5.0 2 +NXC sp2_sp2_46 C23 C22 N3 O5 180.000 5.0 2 +NXC sp2_sp3_2 C1 C6 C10 N2 -90.000 20.0 6 +NXC sp2_sp2_21 C4 C5 C6 C1 0.000 5.0 1 +NXC sp2_sp2_24 H5 C5 C6 C10 0.000 5.0 1 +NXC sp3_sp3_2 C6 C10 N2 C12 -60.000 10.0 3 +NXC sp3_sp3_7 H12 C12 N2 C10 180.000 10.0 3 +NXC sp3_sp3_14 H11 C11 N2 C10 -60.000 10.0 3 +NXC sp2_sp2_25 C3 C4 C5 C6 0.000 5.0 1 +NXC sp2_sp2_28 C13 C4 C5 H5 0.000 5.0 1 +NXC sp2_sp3_14 C5 C4 C13 C14 -90.000 20.0 6 +NXC sp2_sp2_29 C2 C3 C4 C5 0.000 5.0 1 +NXC sp2_sp2_32 H3 C3 C4 C13 0.000 5.0 1 +NXC sp2_sp2_33 C1 C2 C3 C4 0.000 5.0 1 +NXC sp2_sp2_36 C7 C2 C3 H3 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -436,39 +510,83 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NXC chir_01 N2 PT C10 C12 negativ -NXC chir_02 N1 PT C7 C9 negativ +NXC chir_1 P O3 O1 O2 positive +NXC chir_2 N2 C10 C12 C11 both +NXC chir_3 N1 C7 C8 C9 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NXC plan-1 C1 0.020 -NXC plan-1 PT 0.020 -NXC plan-1 C6 0.020 -NXC plan-1 C2 0.020 -NXC plan-1 C5 0.020 -NXC plan-1 C4 0.020 -NXC plan-1 C3 0.020 -NXC plan-1 C10 0.020 -NXC plan-1 H5 0.020 -NXC plan-1 C13 0.020 -NXC plan-1 H3 0.020 -NXC plan-1 C7 0.020 -NXC plan-2 C18 0.020 -NXC plan-2 O3 0.020 -NXC plan-2 C19 0.020 -NXC plan-2 C20 0.020 -NXC plan-2 C21 0.020 -NXC plan-2 C22 0.020 -NXC plan-2 C23 0.020 -NXC plan-2 H30 0.020 -NXC plan-2 H31 0.020 -NXC plan-2 H32 0.020 -NXC plan-2 N3 0.020 -NXC plan-2 H33 0.020 -NXC plan-3 N3 0.020 -NXC plan-3 C22 0.020 -NXC plan-3 O4 0.020 -NXC plan-3 O5 0.020 +NXC plan-1 C18 0.020 +NXC plan-1 C19 0.020 +NXC plan-1 C20 0.020 +NXC plan-1 C21 0.020 +NXC plan-1 C22 0.020 +NXC plan-1 C23 0.020 +NXC plan-1 H30 0.020 +NXC plan-1 H31 0.020 +NXC plan-1 H32 0.020 +NXC plan-1 H33 0.020 +NXC plan-1 N3 0.020 +NXC plan-1 O3 0.020 +NXC plan-2 C1 0.020 +NXC plan-2 C10 0.020 +NXC plan-2 C5 0.020 +NXC plan-2 C6 0.020 +NXC plan-3 C4 0.020 +NXC plan-3 C5 0.020 +NXC plan-3 C6 0.020 +NXC plan-3 H5 0.020 +NXC plan-4 C13 0.020 +NXC plan-4 C3 0.020 +NXC plan-4 C4 0.020 +NXC plan-4 C5 0.020 +NXC plan-5 C2 0.020 +NXC plan-5 C3 0.020 +NXC plan-5 C4 0.020 +NXC plan-5 H3 0.020 +NXC plan-6 C1 0.020 +NXC plan-6 C2 0.020 +NXC plan-6 C3 0.020 +NXC plan-6 C7 0.020 +NXC plan-7 C22 0.020 +NXC plan-7 N3 0.020 +NXC plan-7 O4 0.020 +NXC plan-7 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +NXC ring-1 C1 NO +NXC ring-1 C6 NO +NXC ring-1 C5 NO +NXC ring-1 C4 NO +NXC ring-1 C3 NO +NXC ring-1 C2 NO +NXC ring-2 C18 YES +NXC ring-2 C19 YES +NXC ring-2 C20 YES +NXC ring-2 C21 YES +NXC ring-2 C22 YES +NXC ring-2 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NXC acedrg 289 "dictionary generator" +NXC acedrg_database 12 "data source" +NXC rdkit 2019.09.1 "Chemoinformatics tool" +NXC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NXC servalcat 0.4.62 'optimization tool' diff --git a/n/NYN.cif b/n/NYN.cif new file mode 100644 index 0000000000..bf84638c5d --- /dev/null +++ b/n/NYN.cif @@ -0,0 +1,240 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +NYN NYN . NON-POLYMER 29 13 . + +data_comp_NYN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NYN RU RU RU RU 4.00 80.757 27.745 49.837 +NYN N1 N1 N NSP -2 78.862 27.978 49.056 +NYN C4 C4 C CH2 0 79.956 24.673 50.616 +NYN C5 C5 C CH2 0 81.271 26.144 52.706 +NYN C6 C6 C CH2 0 82.302 27.229 52.671 +NYN C7 C7 C CH2 0 83.801 26.529 50.320 +NYN C8 C8 C CH2 0 83.381 26.027 48.974 +NYN C1 C1 C CH2 0 77.780 28.904 49.311 +NYN C2 C2 C CH2 0 78.319 29.802 50.390 +NYN C3 C3 C CH2 0 81.079 24.442 49.653 +NYN N2 N2 N NSP -2 79.651 29.293 50.634 +NYN S1 S1 S S2 0 81.583 25.919 48.719 +NYN S2 S2 S S2 0 79.975 26.295 51.439 +NYN S3 S3 S S2 0 82.729 27.828 51.008 +NYN H2 H2 H H 0 79.986 23.977 51.302 +NYN H3 H3 H H 0 79.110 24.579 50.136 +NYN H4 H4 H H 0 81.723 25.283 52.596 +NYN H5 H5 H H 0 80.846 26.145 53.587 +NYN H6 H6 H H 0 81.975 27.985 53.199 +NYN H7 H7 H H 0 83.116 26.898 53.101 +NYN H8 H8 H H 0 84.711 26.881 50.252 +NYN H9 H9 H H 0 83.821 25.774 50.941 +NYN H10 H10 H H 0 83.756 26.617 48.291 +NYN H11 H11 H H 0 83.767 25.138 48.840 +NYN H12 H12 H H 0 77.569 29.416 48.512 +NYN H13 H13 H H 0 76.988 28.431 49.622 +NYN H14 H14 H H 0 78.353 30.725 50.082 +NYN H15 H15 H H 0 77.773 29.739 51.193 +NYN H16 H16 H H 0 81.850 24.103 50.150 +NYN H17 H17 H H 0 80.808 23.749 49.018 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NYN N1 N(CCHH) +NYN C4 C(CHHS)(SC)(H)2 +NYN C5 C(CHHS)(SC)(H)2 +NYN C6 C(CHHS)(SC)(H)2 +NYN C7 C(CHHS)(SC)(H)2 +NYN C8 C(CHHS)(SC)(H)2 +NYN C1 C(CHHN)(H)2(N) +NYN C2 C(CHHN)(H)2(N) +NYN C3 C(CHHS)(SC)(H)2 +NYN N2 N(CCHH) +NYN S1 S(CCHH)2 +NYN S2 S(CCHH)2 +NYN S3 S(CCHH)2 +NYN H2 H(CCHS) +NYN H3 H(CCHS) +NYN H4 H(CCHS) +NYN H5 H(CCHS) +NYN H6 H(CCHS) +NYN H7 H(CCHS) +NYN H8 H(CCHS) +NYN H9 H(CCHS) +NYN H10 H(CCHS) +NYN H11 H(CCHS) +NYN H12 H(CCHN) +NYN H13 H(CCHN) +NYN H14 H(CCHN) +NYN H15 H(CCHN) +NYN H16 H(CCHS) +NYN H17 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NYN N2 RU SING n 2.09 0.09 2.09 0.09 +NYN S1 RU SING n 2.34 0.08 2.34 0.08 +NYN RU S3 SING n 2.34 0.08 2.34 0.08 +NYN RU N1 SING n 2.09 0.09 2.09 0.09 +NYN RU S2 SING n 2.34 0.08 2.34 0.08 +NYN C2 N2 SINGLE n 1.446 0.0200 1.446 0.0200 +NYN C8 S1 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C3 S1 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C7 C8 SINGLE n 1.494 0.0200 1.494 0.0200 +NYN C1 C2 SINGLE n 1.501 0.0200 1.501 0.0200 +NYN C4 C3 SINGLE n 1.494 0.0200 1.494 0.0200 +NYN C7 S3 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN N1 C1 SINGLE n 1.446 0.0200 1.446 0.0200 +NYN C4 S2 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C6 S3 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C5 S2 SINGLE n 1.814 0.0200 1.814 0.0200 +NYN C5 C6 SINGLE n 1.494 0.0200 1.494 0.0200 +NYN C4 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C4 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C5 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C5 H5 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C6 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C6 H7 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C7 H8 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C7 H9 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C8 H10 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C8 H11 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C1 H12 SINGLE n 1.092 0.0100 0.973 0.0122 +NYN C1 H13 SINGLE n 1.092 0.0100 0.973 0.0122 +NYN C2 H14 SINGLE n 1.092 0.0100 0.973 0.0122 +NYN C2 H15 SINGLE n 1.092 0.0100 0.973 0.0122 +NYN C3 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +NYN C3 H17 SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +NYN RU N2 C2 180.00 5.0 +NYN RU N1 C1 180.00 5.0 +NYN C3 C4 S2 113.910 3.00 +NYN C3 C4 H2 109.010 3.00 +NYN C3 C4 H3 109.010 3.00 +NYN S2 C4 H2 108.614 1.50 +NYN S2 C4 H3 108.614 1.50 +NYN H2 C4 H3 108.004 3.00 +NYN S2 C5 C6 113.910 3.00 +NYN S2 C5 H4 108.614 1.50 +NYN S2 C5 H5 108.614 1.50 +NYN C6 C5 H4 109.010 3.00 +NYN C6 C5 H5 109.010 3.00 +NYN H4 C5 H5 108.004 3.00 +NYN S3 C6 C5 113.910 3.00 +NYN S3 C6 H6 108.614 1.50 +NYN S3 C6 H7 108.614 1.50 +NYN C5 C6 H6 109.010 3.00 +NYN C5 C6 H7 109.010 3.00 +NYN H6 C6 H7 108.004 3.00 +NYN C8 C7 S3 113.910 3.00 +NYN C8 C7 H8 109.010 3.00 +NYN C8 C7 H9 109.010 3.00 +NYN S3 C7 H8 108.614 1.50 +NYN S3 C7 H9 108.614 1.50 +NYN H8 C7 H9 108.004 3.00 +NYN S1 C8 C7 113.910 3.00 +NYN S1 C8 H10 108.614 1.50 +NYN S1 C8 H11 108.614 1.50 +NYN C7 C8 H10 109.010 3.00 +NYN C7 C8 H11 109.010 3.00 +NYN H10 C8 H11 108.004 3.00 +NYN C2 C1 N1 112.768 3.00 +NYN C2 C1 H12 108.999 1.50 +NYN C2 C1 H13 108.999 1.50 +NYN N1 C1 H12 109.101 1.50 +NYN N1 C1 H13 109.101 1.50 +NYN H12 C1 H13 108.251 1.50 +NYN N2 C2 C1 112.768 3.00 +NYN N2 C2 H14 109.101 1.50 +NYN N2 C2 H15 109.101 1.50 +NYN C1 C2 H14 108.999 1.50 +NYN C1 C2 H15 108.999 1.50 +NYN H14 C2 H15 108.251 1.50 +NYN S1 C3 C4 113.910 3.00 +NYN S1 C3 H16 108.614 1.50 +NYN S1 C3 H17 108.614 1.50 +NYN C4 C3 H16 109.010 3.00 +NYN C4 C3 H17 109.010 3.00 +NYN H16 C3 H17 108.004 3.00 +NYN C8 S1 C3 102.179 2.56 +NYN C4 S2 C5 102.179 2.56 +NYN C7 S3 C6 102.179 2.56 +NYN N1 RU N2 90.0 5.0 +NYN N1 RU S1 90.0 5.0 +NYN N1 RU S2 90.0 5.0 +NYN N1 RU S3 180.0 5.0 +NYN N2 RU S1 180.0 5.0 +NYN N2 RU S2 90.0 5.0 +NYN N2 RU S3 90.0 5.0 +NYN S1 RU S2 90.0 5.0 +NYN S1 RU S3 90.0 5.0 +NYN S2 RU S3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +NYN sp3_sp3_37 C3 C4 S2 C5 180.000 10.0 3 +NYN sp3_sp3_25 S1 C3 C4 S2 180.000 10.0 3 +NYN sp3_sp3_43 C6 C5 S2 C4 180.000 10.0 3 +NYN sp3_sp3_46 S2 C5 C6 S3 180.000 10.0 3 +NYN sp3_sp3_40 C5 C6 S3 C7 180.000 10.0 3 +NYN sp3_sp3_34 C8 C7 S3 C6 180.000 10.0 3 +NYN sp3_sp3_7 S3 C7 C8 S1 180.000 10.0 3 +NYN sp3_sp3_1 C7 C8 S1 C3 180.000 10.0 3 +NYN sp3_sp3_16 N1 C1 C2 N2 180.000 10.0 3 +NYN sp3_sp3_4 C4 C3 S1 C8 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NYN acedrg 289 "dictionary generator" +NYN acedrg_database 12 "data source" +NYN rdkit 2019.09.1 "Chemoinformatics tool" +NYN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +NYN servalcat 0.4.62 'optimization tool' diff --git a/o/O39.cif b/o/O39.cif new file mode 100644 index 0000000000..648f3334c7 --- /dev/null +++ b/o/O39.cif @@ -0,0 +1,844 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O39 O39 . NON-POLYMER 98 58 . + +data_comp_O39 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O39 IR07 IR07 IR IR 2.00 -27.769 -15.139 -11.685 +O39 C13 C13 C CR66 0 -25.544 -12.932 -12.431 +O39 C15 C15 C CR6 -1 -28.124 -14.374 -9.642 +O39 C16 C16 C CR16 0 -28.147 -12.218 -7.925 +O39 C17 C17 C CR16 0 -27.381 -14.401 -8.466 +O39 C18 C18 C CR6 0 -28.876 -13.274 -9.957 +O39 C01 C01 C CR16 0 -29.113 -17.206 -13.722 +O39 C02 C02 C CR16 0 -26.502 -17.064 -14.608 +O39 C03 C03 C CR6 -1 -28.371 -16.047 -13.499 +O39 C04 C04 C CR16 0 -28.551 -18.287 -14.350 +O39 C05 C05 C CR16 0 -27.255 -18.211 -14.799 +O39 C06 C06 C CR6 0 -27.045 -15.947 -13.962 +O39 C09 C09 C CR66 0 -24.735 -12.403 -13.465 +O39 C11 C11 C CR16 0 -25.449 -14.214 -14.851 +O39 C19 C19 C CR16 0 -28.890 -12.184 -9.094 +O39 C20 C20 C CR16 0 -27.392 -13.326 -7.612 +O39 C21 C21 C CR6 0 -29.660 -13.277 -11.217 +O39 C22 C22 C CR66 0 -31.115 -13.289 -13.538 +O39 C24 C24 C CR16 0 -31.063 -13.448 -11.157 +O39 C26 C26 C CR66 0 -29.707 -13.132 -13.521 +O39 C27 C27 C CR16 0 -29.396 -18.268 -8.536 +O39 C28 C28 C CR16 0 -29.829 -16.899 -10.403 +O39 C29 C29 C CR6 0 -27.663 -17.591 -10.049 +O39 C30 C30 C CR16 0 -28.066 -18.279 -8.902 +O39 C32 C32 C CR6 0 -26.242 -17.550 -10.505 +O39 C33 C33 C CR6 0 -23.638 -17.366 -11.374 +O39 C36 C36 C CR16 0 -24.073 -18.518 -10.764 +O39 C37 C37 C CR16 0 -24.558 -16.351 -11.522 +O39 C38 C38 C CH2 0 -22.225 -17.203 -11.889 +O39 C40 C40 C CR16 0 -24.859 -11.122 -11.000 +O39 C41 C41 C CR16 0 -24.058 -10.600 -12.024 +O39 C42 C42 C CR16 0 -23.993 -11.222 -13.231 +O39 C44 C44 C CR16 0 -29.723 -12.949 -15.922 +O39 C45 C45 C CR16 0 -31.115 -13.103 -15.936 +O39 C48 C48 C C 0 -20.374 -16.127 -10.509 +O39 C49 C49 C CH2 0 -20.120 -17.253 -9.524 +O39 C50 C50 C CH2 0 -19.203 -18.346 -10.056 +O39 C52 C52 C CH2 0 -20.017 -21.062 -9.626 +O39 C54 C54 C CR6 0 -19.529 -21.804 -10.851 +O39 C55 C55 C CR16 0 -20.098 -21.598 -12.107 +O39 C56 C56 C CR16 0 -18.479 -22.710 -10.775 +O39 C58 C58 C CR16 0 -18.599 -23.155 -13.032 +O39 C59 C59 C CR16 0 -19.635 -22.278 -13.205 +O39 C08 C08 C CR6 0 -26.238 -14.699 -13.775 +O39 C12 C12 C CR16 0 -24.703 -13.083 -14.694 +O39 C25 C25 C CR16 0 -31.785 -13.454 -12.312 +O39 C31 C31 C CR16 0 -30.294 -17.566 -9.296 +O39 C35 C35 C CR16 0 -25.377 -18.626 -10.326 +O39 C39 C39 C CR16 0 -25.586 -12.261 -11.192 +O39 C43 C43 C CR16 0 -29.030 -12.962 -14.747 +O39 C46 C46 C CR16 0 -31.800 -13.275 -14.775 +O39 N10 N10 N NRD6 0 -26.286 -14.073 -12.599 +O39 N14 N14 N NRD6 0 -28.538 -16.894 -10.789 +O39 N23 N23 N NRD6 0 -28.986 -13.151 -12.352 +O39 N34 N34 N NRD6 0 -25.840 -16.426 -11.135 +O39 N47 N47 N NH1 0 -21.480 -16.105 -11.265 +O39 N57 N57 N NRD6 0 -18.019 -23.382 -11.846 +O39 O53 O53 O O 0 -19.598 -15.165 -10.511 +O39 S51 S51 S S2 0 -19.012 -19.730 -8.898 +O39 H1 H1 H H 0 -28.159 -11.475 -7.341 +O39 H2 H2 H 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118.527 1.50 +O39 C18 C15 C17 120.096 3.00 +O39 C19 C16 C20 120.288 1.50 +O39 C19 C16 H1 119.795 1.50 +O39 C20 C16 H1 119.917 1.50 +O39 C15 C17 C20 120.096 2.08 +O39 C15 C17 H2 120.641 1.50 +O39 C20 C17 H2 119.262 1.50 +O39 C21 C18 C15 120.007 1.87 +O39 C21 C18 C19 119.896 3.00 +O39 C15 C18 C19 120.096 2.08 +O39 C04 C01 C03 120.096 2.08 +O39 C04 C01 H3 119.262 1.50 +O39 C03 C01 H3 120.641 1.50 +O39 C05 C02 C06 120.102 1.61 +O39 C05 C02 H4 119.774 1.50 +O39 C06 C02 H4 120.124 1.50 +O39 C06 C03 C01 120.096 3.00 +O39 C05 C04 C01 119.321 1.50 +O39 C05 C04 H5 120.072 1.50 +O39 C01 C04 H5 120.606 1.50 +O39 C02 C05 C04 120.288 1.50 +O39 C02 C05 H6 119.795 1.50 +O39 C04 C05 H6 119.917 1.50 +O39 C02 C06 C08 119.896 3.00 +O39 C02 C06 C03 120.096 2.08 +O39 C08 C06 C03 120.007 1.87 +O39 C12 C09 C42 122.155 1.50 +O39 C12 C09 C13 118.794 1.50 +O39 C42 C09 C13 119.051 1.50 +O39 C12 C11 C08 119.095 1.50 +O39 C12 C11 H7 120.486 1.50 +O39 C08 C11 H7 120.419 1.50 +O39 C18 C19 C16 120.102 1.61 +O39 C18 C19 H8 120.124 1.50 +O39 C16 C19 H8 119.774 1.50 +O39 C17 C20 C16 119.321 1.50 +O39 C17 C20 H9 120.606 1.50 +O39 C16 C20 H9 120.072 1.50 +O39 N23 C21 C24 122.226 1.50 +O39 N23 C21 C18 116.684 2.16 +O39 C24 C21 C18 121.089 3.00 +O39 C46 C22 C26 119.051 1.50 +O39 C46 C22 C25 122.155 1.50 +O39 C26 C22 C25 118.794 1.50 +O39 C25 C24 C21 119.095 1.50 +O39 C25 C24 H10 120.486 1.50 +O39 C21 C24 H10 120.419 1.50 +O39 C43 C26 C22 119.291 1.50 +O39 C43 C26 N23 118.527 1.50 +O39 C22 C26 N23 122.182 1.50 +O39 C30 C27 C31 119.277 1.50 +O39 C30 C27 H11 120.268 1.50 +O39 C31 C27 H11 120.455 1.50 +O39 N14 C28 C31 123.665 1.50 +O39 N14 C28 H12 117.868 1.86 +O39 C31 C28 H12 118.470 1.50 +O39 C32 C29 N14 116.581 1.50 +O39 C32 C29 C30 121.334 1.50 +O39 N14 C29 C30 122.085 1.50 +O39 C29 C30 C27 119.060 1.50 +O39 C29 C30 H13 120.367 1.50 +O39 C27 C30 H13 120.573 1.50 +O39 N34 C32 C35 121.995 1.50 +O39 N34 C32 C29 116.626 1.50 +O39 C35 C32 C29 121.379 1.50 +O39 C38 C33 C37 120.828 1.50 +O39 C38 C33 C36 122.157 1.50 +O39 C37 C33 C36 117.015 1.50 +O39 C33 C36 C35 120.688 1.50 +O39 C33 C36 H14 119.815 1.50 +O39 C35 C36 H14 119.496 1.50 +O39 C33 C37 N34 123.061 1.50 +O39 C33 C37 H15 118.500 1.50 +O39 N34 C37 H15 118.439 1.50 +O39 N47 C38 C33 113.441 1.50 +O39 N47 C38 H16 108.941 1.50 +O39 N47 C38 H17 108.941 1.50 +O39 C33 C38 H16 108.985 1.50 +O39 C33 C38 H17 108.985 1.50 +O39 H16 C38 H17 107.905 1.50 +O39 C41 C40 C39 120.745 1.50 +O39 C41 C40 H18 119.708 1.50 +O39 C39 C40 H18 119.546 1.50 +O39 C42 C41 C40 120.348 1.50 +O39 C42 C41 H19 119.842 1.50 +O39 C40 C41 H19 119.812 1.50 +O39 C09 C42 C41 120.320 1.50 +O39 C09 C42 H20 119.930 1.50 +O39 C41 C42 H20 119.750 1.50 +O39 C45 C44 C43 120.745 1.50 +O39 C45 C44 H21 119.708 1.50 +O39 C43 C44 H21 119.546 1.50 +O39 C44 C45 C46 120.348 1.50 +O39 C44 C45 H22 119.812 1.50 +O39 C46 C45 H22 119.842 1.50 +O39 N47 C48 O53 122.644 1.50 +O39 N47 C48 C49 116.257 2.17 +O39 O53 C48 C49 121.099 1.50 +O39 C48 C49 C50 112.601 2.12 +O39 C48 C49 H23 109.085 1.50 +O39 C48 C49 H24 109.085 1.50 +O39 C50 C49 H23 109.166 1.50 +O39 C50 C49 H24 109.166 1.50 +O39 H23 C49 H24 106.957 3.00 +O39 C49 C50 S51 113.373 3.00 +O39 C49 C50 H25 108.964 1.50 +O39 C49 C50 H26 108.964 1.50 +O39 S51 C50 H25 108.772 1.50 +O39 S51 C50 H26 108.772 1.50 +O39 H25 C50 H26 107.881 1.50 +O39 C54 C52 S51 113.672 3.00 +O39 C54 C52 H27 100.201 1.50 +O39 C54 C52 H28 100.201 1.50 +O39 S51 C52 H27 108.732 1.50 +O39 S51 C52 H28 108.732 1.50 +O39 H27 C52 H28 108.038 1.50 +O39 C55 C54 C56 117.478 1.50 +O39 C55 C54 C52 120.847 1.54 +O39 C56 C54 C52 121.674 1.50 +O39 C59 C55 C54 122.622 3.00 +O39 C59 C55 H29 118.920 1.50 +O39 C54 C55 H29 118.457 3.00 +O39 N57 C56 C54 121.059 3.00 +O39 N57 C56 H30 119.076 1.50 +O39 C54 C56 H30 119.864 1.92 +O39 C59 C58 N57 123.049 2.84 +O39 C59 C58 H31 118.690 1.50 +O39 N57 C58 H31 118.262 1.50 +O39 C58 C59 C55 118.643 1.50 +O39 C58 C59 H32 120.663 1.50 +O39 C55 C59 H32 120.694 1.50 +O39 C11 C08 C06 121.089 3.00 +O39 C11 C08 N10 122.226 1.50 +O39 C06 C08 N10 116.684 2.16 +O39 C11 C12 C09 119.612 1.50 +O39 C11 C12 H33 120.340 1.50 +O39 C09 C12 H33 120.048 1.50 +O39 C22 C25 C24 119.612 1.50 +O39 C22 C25 H34 120.048 1.50 +O39 C24 C25 H34 120.340 1.50 +O39 C28 C31 C27 118.494 1.50 +O39 C28 C31 H35 120.683 1.50 +O39 C27 C31 H35 120.818 1.50 +O39 C36 C35 C32 119.243 1.50 +O39 C36 C35 H36 120.391 1.50 +O39 C32 C35 H36 120.366 1.50 +O39 C13 C39 C40 120.245 1.50 +O39 C13 C39 H37 119.624 1.50 +O39 C40 C39 H37 120.128 1.50 +O39 C44 C43 C26 120.245 1.50 +O39 C44 C43 H38 120.128 1.50 +O39 C26 C43 H38 119.624 1.50 +O39 C45 C46 C22 120.320 1.50 +O39 C45 C46 H39 119.750 1.50 +O39 C22 C46 H39 119.930 1.50 +O39 C08 N10 C13 118.090 1.50 +O39 C29 N14 C28 117.421 1.50 +O39 C26 N23 C21 118.090 1.50 +O39 C37 N34 C32 117.997 1.50 +O39 C38 N47 C48 122.965 2.13 +O39 C38 N47 H40 118.591 3.00 +O39 C48 N47 H40 118.443 2.87 +O39 C58 N57 C56 117.148 1.50 +O39 C50 S51 C52 101.782 3.00 +O39 C03 IR07 N34 81.785 5.0 +O39 C03 IR07 N10 135.586 5.0 +O39 C03 IR07 N23 81.793 5.0 +O39 C03 IR07 N14 81.785 5.0 +O39 C03 IR07 C15 135.586 5.0 +O39 N34 IR07 N10 81.786 5.0 +O39 N34 IR07 N23 135.586 5.0 +O39 N34 IR07 N14 81.786 5.0 +O39 N34 IR07 C15 135.584 5.0 +O39 N10 IR07 N23 81.785 5.0 +O39 N10 IR07 N14 135.584 5.0 +O39 N10 IR07 C15 81.786 5.0 +O39 N23 IR07 N14 135.586 5.0 +O39 N23 IR07 C15 81.785 5.0 +O39 N14 IR07 C15 81.786 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O39 const_19 C12 C09 C13 N10 0.000 0.0 1 +O39 const_22 C42 C09 C13 C39 0.000 0.0 1 +O39 const_163 C09 C13 C39 C40 0.000 0.0 1 +O39 const_166 N10 C13 C39 H37 0.000 0.0 1 +O39 const_161 C09 C13 N10 C08 0.000 0.0 1 +O39 sp2_sp2_155 C02 C06 C08 C11 180.000 5.0 2 +O39 sp2_sp2_158 C03 C06 C08 N10 180.000 5.0 2 +O39 const_37 C13 C09 C42 C41 0.000 0.0 1 +O39 const_40 C12 C09 C42 H20 0.000 0.0 1 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H35 0.000 0.0 1 +O39 const_191 C18 C15 C17 C20 0.000 0.0 1 +O39 const_53 C17 C15 C18 C19 0.000 0.0 1 +O39 const_119 N14 C28 C31 C27 0.000 0.0 1 +O39 const_122 H12 C28 C31 H35 0.000 0.0 1 +O39 const_117 C31 C28 N14 C29 0.000 0.0 1 +O39 const_111 N14 C29 C30 C27 0.000 0.0 1 +O39 const_114 C32 C29 C30 H13 0.000 0.0 1 +O39 sp2_sp2_187 C30 C29 C32 C35 180.000 5.0 2 +O39 sp2_sp2_190 N14 C29 C32 N34 180.000 5.0 2 +O39 const_115 C30 C29 N14 C28 0.000 0.0 1 +O39 const_183 N34 C32 C35 C36 0.000 0.0 1 +O39 const_186 C29 C32 C35 H36 0.000 0.0 1 +O39 const_123 C35 C32 N34 C37 0.000 0.0 1 +O39 const_131 C37 C33 C36 C35 0.000 0.0 1 +O39 const_134 C38 C33 C36 H14 0.000 0.0 1 +O39 const_127 C36 C33 C37 N34 0.000 0.0 1 +O39 const_130 C38 C33 C37 H15 0.000 0.0 1 +O39 sp2_sp3_8 C37 C33 C38 N47 -90.000 20.0 6 +O39 const_135 C32 C35 C36 C33 0.000 0.0 1 +O39 const_138 H36 C35 C36 H14 0.000 0.0 1 +O39 const_125 C33 C37 N34 C32 0.000 0.0 1 +O39 sp2_sp3_2 C48 N47 C38 C33 120.000 20.0 6 +O39 const_45 C39 C40 C41 C42 0.000 0.0 1 +O39 const_48 H18 C40 C41 H19 0.000 0.0 1 +O39 const_49 C13 C39 C40 C41 0.000 0.0 1 +O39 const_52 H37 C39 C40 H18 0.000 0.0 1 +O39 const_41 C40 C41 C42 C09 0.000 0.0 1 +O39 const_44 H19 C41 C42 H20 0.000 0.0 1 +O39 const_59 C20 C16 C19 C18 0.000 0.0 1 +O39 const_62 H1 C16 C19 H8 0.000 0.0 1 +O39 const_63 C19 C16 C20 C17 0.000 0.0 1 +O39 const_66 H1 C16 C20 H9 0.000 0.0 1 +O39 const_95 C43 C44 C45 C46 0.000 0.0 1 +O39 const_98 H21 C44 C45 H22 0.000 0.0 1 +O39 const_99 C26 C43 C44 C45 0.000 0.0 1 +O39 const_102 H38 C43 C44 H21 0.000 0.0 1 +O39 const_91 C44 C45 C46 C22 0.000 0.0 1 +O39 const_94 H22 C45 C46 H39 0.000 0.0 1 +O39 sp2_sp3_14 N47 C48 C49 C50 120.000 20.0 6 +O39 sp2_sp2_167 C49 C48 N47 C38 180.000 5.0 2 +O39 sp2_sp2_170 O53 C48 N47 H40 180.000 5.0 2 +O39 sp3_sp3_1 C48 C49 C50 S51 180.000 10.0 3 +O39 sp3_sp3_10 C49 C50 S51 C52 180.000 10.0 3 +O39 sp2_sp3_20 C55 C54 C52 S51 -90.000 20.0 6 +O39 sp3_sp3_13 C54 C52 S51 C50 180.000 10.0 3 +O39 const_139 C56 C54 C55 C59 0.000 0.0 1 +O39 const_142 C52 C54 C55 H29 0.000 0.0 1 +O39 const_179 C55 C54 C56 N57 0.000 0.0 1 +O39 const_182 C52 C54 C56 H30 0.000 0.0 1 +O39 const_143 C54 C55 C59 C58 0.000 0.0 1 +O39 const_146 H29 C55 C59 H32 0.000 0.0 1 +O39 const_153 C54 C56 N57 C58 0.000 0.0 1 +O39 const_67 C15 C17 C20 C16 0.000 0.0 1 +O39 const_70 H2 C17 C20 H9 0.000 0.0 1 +O39 const_147 N57 C58 C59 C55 0.000 0.0 1 +O39 const_150 H31 C58 C59 H32 0.000 0.0 1 +O39 const_151 C59 C58 N57 C56 0.000 0.0 1 +O39 const_35 C11 C08 N10 C13 0.000 0.0 1 +O39 const_55 C15 C18 C19 C16 0.000 0.0 1 +O39 const_58 C21 C18 C19 H8 0.000 0.0 1 +O39 sp2_sp2_175 C19 C18 C21 C24 180.000 5.0 2 +O39 sp2_sp2_178 C15 C18 C21 N23 180.000 5.0 2 +O39 const_159 C04 C01 C03 C06 0.000 0.0 1 +O39 const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 +O39 const_sp2_sp2_4 H3 C01 C04 H5 0.000 0.0 1 +O39 const_13 C05 C02 C06 C03 0.000 0.0 1 +O39 const_16 H4 C02 C06 C08 0.000 0.0 1 +O39 const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 +O39 const_12 H4 C02 C05 H6 0.000 0.0 1 +O39 const_17 C01 C03 C06 C02 0.000 0.0 1 +O39 const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 +O39 const_sp2_sp2_8 H5 C04 C05 H6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O39 plan-1 C06 0.020 +O39 plan-1 C08 0.020 +O39 plan-1 C09 0.020 +O39 plan-1 C11 0.020 +O39 plan-1 C12 0.020 +O39 plan-1 C13 0.020 +O39 plan-1 C39 0.020 +O39 plan-1 C42 0.020 +O39 plan-1 H33 0.020 +O39 plan-1 H7 0.020 +O39 plan-1 N10 0.020 +O39 plan-2 C09 0.020 +O39 plan-2 C12 0.020 +O39 plan-2 C13 0.020 +O39 plan-2 C39 0.020 +O39 plan-2 C40 0.020 +O39 plan-2 C41 0.020 +O39 plan-2 C42 0.020 +O39 plan-2 H18 0.020 +O39 plan-2 H19 0.020 +O39 plan-2 H20 0.020 +O39 plan-2 H37 0.020 +O39 plan-2 N10 0.020 +O39 plan-3 C01 0.020 +O39 plan-3 C02 0.020 +O39 plan-3 C03 0.020 +O39 plan-3 C04 0.020 +O39 plan-3 C05 0.020 +O39 plan-3 C06 0.020 +O39 plan-3 C08 0.020 +O39 plan-3 H3 0.020 +O39 plan-3 H4 0.020 +O39 plan-3 H5 0.020 +O39 plan-3 H6 0.020 +O39 plan-4 C15 0.020 +O39 plan-4 C16 0.020 +O39 plan-4 C17 0.020 +O39 plan-4 C18 0.020 +O39 plan-4 C19 0.020 +O39 plan-4 C20 0.020 +O39 plan-4 C21 0.020 +O39 plan-4 H1 0.020 +O39 plan-4 H2 0.020 +O39 plan-4 H8 0.020 +O39 plan-4 H9 0.020 +O39 plan-5 C18 0.020 +O39 plan-5 C21 0.020 +O39 plan-5 C22 0.020 +O39 plan-5 C24 0.020 +O39 plan-5 C25 0.020 +O39 plan-5 C26 0.020 +O39 plan-5 C43 0.020 +O39 plan-5 C46 0.020 +O39 plan-5 H10 0.020 +O39 plan-5 H34 0.020 +O39 plan-5 N23 0.020 +O39 plan-6 C22 0.020 +O39 plan-6 C25 0.020 +O39 plan-6 C26 0.020 +O39 plan-6 C43 0.020 +O39 plan-6 C44 0.020 +O39 plan-6 C45 0.020 +O39 plan-6 C46 0.020 +O39 plan-6 H21 0.020 +O39 plan-6 H22 0.020 +O39 plan-6 H38 0.020 +O39 plan-6 H39 0.020 +O39 plan-6 N23 0.020 +O39 plan-7 C27 0.020 +O39 plan-7 C28 0.020 +O39 plan-7 C29 0.020 +O39 plan-7 C30 0.020 +O39 plan-7 C31 0.020 +O39 plan-7 C32 0.020 +O39 plan-7 H11 0.020 +O39 plan-7 H12 0.020 +O39 plan-7 H13 0.020 +O39 plan-7 H35 0.020 +O39 plan-7 N14 0.020 +O39 plan-8 C29 0.020 +O39 plan-8 C32 0.020 +O39 plan-8 C33 0.020 +O39 plan-8 C35 0.020 +O39 plan-8 C36 0.020 +O39 plan-8 C37 0.020 +O39 plan-8 C38 0.020 +O39 plan-8 H14 0.020 +O39 plan-8 H15 0.020 +O39 plan-8 H36 0.020 +O39 plan-8 N34 0.020 +O39 plan-9 C52 0.020 +O39 plan-9 C54 0.020 +O39 plan-9 C55 0.020 +O39 plan-9 C56 0.020 +O39 plan-9 C58 0.020 +O39 plan-9 C59 0.020 +O39 plan-9 H29 0.020 +O39 plan-9 H30 0.020 +O39 plan-9 H31 0.020 +O39 plan-9 H32 0.020 +O39 plan-9 N57 0.020 +O39 plan-10 C48 0.020 +O39 plan-10 C49 0.020 +O39 plan-10 N47 0.020 +O39 plan-10 O53 0.020 +O39 plan-11 C38 0.020 +O39 plan-11 C48 0.020 +O39 plan-11 H40 0.020 +O39 plan-11 N47 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O39 ring-1 C13 YES +O39 ring-1 C09 YES +O39 ring-1 C11 YES +O39 ring-1 C08 YES +O39 ring-1 C12 YES +O39 ring-1 N10 YES +O39 ring-2 C13 YES +O39 ring-2 C09 YES +O39 ring-2 C40 YES +O39 ring-2 C41 YES +O39 ring-2 C42 YES +O39 ring-2 C39 YES +O39 ring-3 C01 YES +O39 ring-3 C02 YES +O39 ring-3 C03 YES +O39 ring-3 C04 YES +O39 ring-3 C05 YES +O39 ring-3 C06 YES +O39 ring-4 C15 YES +O39 ring-4 C16 YES +O39 ring-4 C17 YES +O39 ring-4 C18 YES +O39 ring-4 C19 YES +O39 ring-4 C20 YES +O39 ring-5 C21 YES +O39 ring-5 C22 YES +O39 ring-5 C24 YES +O39 ring-5 C26 YES +O39 ring-5 C25 YES +O39 ring-5 N23 YES +O39 ring-6 C22 YES +O39 ring-6 C26 YES +O39 ring-6 C44 YES +O39 ring-6 C45 YES +O39 ring-6 C43 YES +O39 ring-6 C46 YES +O39 ring-7 C27 YES +O39 ring-7 C28 YES +O39 ring-7 C29 YES +O39 ring-7 C30 YES +O39 ring-7 C31 YES +O39 ring-7 N14 YES +O39 ring-8 C32 YES +O39 ring-8 C33 YES +O39 ring-8 C36 YES +O39 ring-8 C37 YES +O39 ring-8 C35 YES +O39 ring-8 N34 YES +O39 ring-9 C54 YES +O39 ring-9 C55 YES +O39 ring-9 C56 YES +O39 ring-9 C58 YES +O39 ring-9 C59 YES +O39 ring-9 N57 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O39 acedrg 290 "dictionary generator" +O39 acedrg_database 12 "data source" +O39 rdkit 2019.09.1 "Chemoinformatics tool" +O39 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +O39 servalcat 0.4.62 'optimization tool' diff --git a/o/O3L.cif b/o/O3L.cif new file mode 100644 index 0000000000..9d42caf5b0 --- /dev/null +++ b/o/O3L.cif @@ -0,0 +1,726 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O3L O3L . NON-POLYMER 86 50 . + +data_comp_O3L + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O3L IR07 IR07 IR IR 2.00 -26.327 -14.442 -12.968 +O3L C19 C19 C CR16 0 -28.146 -10.945 -12.663 +O3L C20 C20 C CR16 0 -29.590 -12.062 -14.216 +O3L C21 C21 C CR6 0 -26.500 -12.257 -11.263 +O3L C22 C22 C CR16 0 -24.453 -12.563 -9.470 +O3L C24 C24 C CR16 0 -26.404 -11.402 -10.165 +O3L C01 C01 C CR16 0 -24.590 -12.196 -14.181 +O3L C02 C02 C CR16 0 -24.465 -13.898 -16.349 +O3L C03 C03 C CR6 -1 -25.577 -13.168 -14.351 +O3L C04 C04 C CR16 0 -23.552 -12.085 -15.073 +O3L C05 C05 C CR16 0 -23.492 -12.932 -16.156 +O3L C06 C06 C CR6 0 -25.528 -14.009 -15.452 +O3L C08 C08 C CR6 0 -26.593 -15.037 -15.627 +O3L C09 C09 C CR16 0 -28.570 -16.920 -15.814 +O3L C11 C11 C CR16 0 -27.180 -15.309 -16.862 +O3L C12 C12 C CR16 0 -28.168 -16.267 -16.950 +O3L C13 C13 C CR16 0 -27.960 -16.598 -14.625 +O3L C15 C15 C CR6 -1 -28.021 -13.333 -12.907 +O3L C16 C16 C CR16 0 -29.148 -10.905 -13.618 +O3L C17 C17 C CR16 0 -29.038 -13.266 -13.859 +O3L C18 C18 C CR6 0 -27.589 -12.167 -12.280 +O3L C25 C25 C CR16 0 -25.365 -11.558 -9.271 +O3L C26 C26 C CR16 0 -24.609 -13.379 -10.565 +O3L C27 C27 C CR16 0 -28.163 -18.305 -11.158 +O3L C28 C28 C CR16 0 -28.250 -15.951 -11.038 +O3L C29 C29 C CR6 0 -26.262 -16.936 -11.655 +O3L C30 C30 C CR16 0 -26.844 -18.200 -11.543 +O3L C31 C31 C CR16 0 -28.880 -17.166 -10.904 +O3L C32 C32 C CR6 0 -24.839 -16.751 -12.063 +O3L C33 C33 C CR6 0 -22.238 -16.309 -12.851 +O3L C35 C35 C CR16 0 -23.832 -17.605 -11.626 +O3L C36 C36 C CR16 0 -22.537 -17.379 -12.040 +O3L C37 C37 C CR16 0 -23.295 -15.499 -13.235 +O3L C38 C38 C CH2 0 -20.826 -16.029 -13.316 +O3L C40 C40 C C 0 -19.090 -15.436 -11.549 +O3L C42 C42 C CH2 0 -19.455 -16.502 -9.254 +O3L C45 C45 C CR6 0 -21.504 -19.992 -8.538 +O3L C47 C47 C CR16 0 -20.848 -21.139 -8.970 +O3L C49 C49 C CR16 0 -22.847 -22.194 -9.428 +O3L C50 C50 C CR16 0 -23.575 -21.111 -9.022 +O3L N10 N10 N NRD6 0 -27.000 -15.665 -14.503 +O3L N14 N14 N NRD6 0 -26.968 -15.812 -11.417 +O3L N23 N23 N NRD6 0 -25.608 -13.252 -11.453 +O3L N34 N34 N NRD6 0 -24.565 -15.698 -12.859 +O3L N39 N39 N NH1 0 -20.071 -15.153 -12.417 +O3L C41 C41 C CH2 0 -19.097 -16.713 -10.725 +O3L C44 C44 C CH2 0 -20.766 -18.767 -8.042 +O3L C51 C51 C CR16 0 -22.895 -20.006 -8.575 +O3L N48 N48 N NRD6 0 -21.507 -22.227 -9.410 +O3L O46 O46 O O 0 -18.208 -14.597 -11.320 +O3L S43 S43 S S2 0 -21.088 -17.127 -8.765 +O3L H1 H1 H H 0 -27.857 -10.142 -12.260 +O3L H2 H2 H H 0 -30.271 -12.023 -14.868 +O3L H3 H3 H H 0 -23.737 -12.692 -8.871 +O3L H4 H4 H H 0 -27.036 -10.713 -10.040 +O3L H5 H5 H H 0 -24.619 -11.611 -13.442 +O3L H6 H6 H H 0 -24.412 -14.469 -17.098 +O3L H7 H7 H H 0 -22.882 -11.433 -14.948 +O3L H8 H8 H H 0 -22.779 -12.857 -16.772 +O3L H9 H9 H H 0 -29.245 -17.577 -15.847 +O3L H10 H10 H H 0 -26.891 -14.853 -17.635 +O3L H11 H11 H H 0 -28.564 -16.466 -17.782 +O3L H12 H12 H H 0 -28.242 -17.043 -13.847 +O3L H13 H13 H H 0 -29.529 -10.075 -13.862 +O3L H14 H14 H H 0 -29.350 -14.049 -14.278 +O3L H15 H15 H H 0 -25.286 -10.982 -8.528 +O3L H16 H16 H H 0 -23.982 -14.070 -10.701 +O3L H17 H17 H H 0 -28.567 -19.153 -11.076 +O3L H18 H18 H H 0 -28.745 -15.169 -10.860 +O3L H19 H19 H H 0 -26.339 -18.977 -11.721 +O3L H20 H20 H H 0 -29.785 -17.212 -10.642 +O3L H21 H21 H H 0 -24.031 -18.340 -11.068 +O3L H22 H22 H H 0 -21.850 -17.957 -11.751 +O3L H23 H23 H H 0 -23.109 -14.762 -13.798 +O3L H24 H24 H H 0 -20.863 -15.608 -14.202 +O3L H25 H25 H H 0 -20.346 -16.879 -13.415 +O3L H26 H26 H H 0 -19.419 -15.540 -9.052 +O3L H27 H27 H H 0 -18.774 -16.944 -8.700 +O3L H28 H28 H H 0 -19.901 -21.162 -8.958 +O3L H29 H29 H H 0 -23.306 -22.957 -9.736 +O3L H30 H30 H H 0 -24.518 -21.123 -9.048 +O3L H31 H31 H H 0 -20.195 -14.293 -12.581 +O3L H32 H32 H H 0 -18.209 -17.127 -10.778 +O3L H33 H33 H H 0 -19.710 -17.364 -11.116 +O3L H34 H34 H H 0 -19.823 -19.017 -8.156 +O3L H35 H35 H H 0 -20.992 -18.771 -7.086 +O3L H36 H36 H H 0 -23.382 -19.249 -8.290 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O3L C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +O3L C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +O3L C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O3L C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +O3L C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +O3L C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +O3L C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +O3L C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +O3L C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +O3L C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +O3L C08 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O3L C09 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +O3L C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +O3L C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +O3L C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +O3L C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +O3L C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +O3L C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +O3L C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +O3L C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O3L C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +O3L C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +O3L C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +O3L C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +O3L C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +O3L C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O3L C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +O3L C38 C(C[6a]C[6a]2)(NCH)(H)2 +O3L C40 C(CCHH)(NCH)(O) +O3L C42 C(CCHH)(SC)(H)2 +O3L C45 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHS){1|C<3>,1|H<1>} +O3L C47 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +O3L C49 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +O3L C50 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +O3L N10 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +O3L N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +O3L N23 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +O3L N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +O3L N39 N(CC[6a]HH)(CCO)(H) +O3L C41 C(CHHS)(CNO)(H)2 +O3L C44 C(C[6a]C[6a]2)(SC)(H)2 +O3L C51 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +O3L N48 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +O3L O46 O(CCN) +O3L S43 S(CC[6a]HH)(CCHH) +O3L H1 H(C[6a]C[6a]2) +O3L H2 H(C[6a]C[6a]2) +O3L H3 H(C[6a]C[6a]2) +O3L H4 H(C[6a]C[6a]2) +O3L H5 H(C[6a]C[6a]2) +O3L H6 H(C[6a]C[6a]2) +O3L H7 H(C[6a]C[6a]2) +O3L H8 H(C[6a]C[6a]2) +O3L H9 H(C[6a]C[6a]2) +O3L H10 H(C[6a]C[6a]2) +O3L H11 H(C[6a]C[6a]2) +O3L H12 H(C[6a]C[6a]N[6a]) +O3L H13 H(C[6a]C[6a]2) +O3L H14 H(C[6a]C[6a]2) +O3L H15 H(C[6a]C[6a]2) +O3L H16 H(C[6a]C[6a]N[6a]) +O3L H17 H(C[6a]C[6a]2) +O3L H18 H(C[6a]C[6a]N[6a]) +O3L H19 H(C[6a]C[6a]2) +O3L H20 H(C[6a]C[6a]2) +O3L H21 H(C[6a]C[6a]2) +O3L H22 H(C[6a]C[6a]2) +O3L H23 H(C[6a]C[6a]N[6a]) +O3L H24 H(CC[6a]HN) +O3L H25 H(CC[6a]HN) +O3L H26 H(CCHS) +O3L H27 H(CCHS) +O3L H28 H(C[6a]C[6a]N[6a]) +O3L H29 H(C[6a]C[6a]N[6a]) +O3L H30 H(C[6a]C[6a]2) +O3L H31 H(NCC) +O3L H32 H(CCCH) +O3L H33 H(CCCH) +O3L H34 H(CC[6a]HS) +O3L H35 H(CC[6a]HS) +O3L H36 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order 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120.124 1.50 +O3L C17 C20 C16 119.321 1.50 +O3L C17 C20 H2 120.606 1.50 +O3L C16 C20 H2 120.072 1.50 +O3L C18 C21 N23 116.843 1.81 +O3L C18 C21 C24 121.708 1.50 +O3L N23 C21 C24 121.448 1.50 +O3L C26 C22 C25 118.490 1.50 +O3L C26 C22 H3 120.683 1.50 +O3L C25 C22 H3 120.818 1.50 +O3L C21 C24 C25 119.290 1.50 +O3L C21 C24 H4 120.202 1.50 +O3L C25 C24 H4 120.508 1.50 +O3L C04 C01 C03 120.096 2.08 +O3L C04 C01 H5 119.262 1.50 +O3L C03 C01 H5 120.641 1.50 +O3L C05 C02 C06 120.102 1.61 +O3L C05 C02 H6 119.774 1.50 +O3L C06 C02 H6 120.124 1.50 +O3L C06 C03 C01 120.096 3.00 +O3L C05 C04 C01 119.321 1.50 +O3L C05 C04 H7 120.072 1.50 +O3L C01 C04 H7 120.606 1.50 +O3L C02 C05 C04 120.288 1.50 +O3L C02 C05 H8 119.795 1.50 +O3L C04 C05 H8 119.917 1.50 +O3L C02 C06 C08 120.052 1.50 +O3L C02 C06 C03 120.096 2.08 +O3L C08 C06 C03 119.852 1.87 +O3L C11 C08 C06 121.708 1.50 +O3L C11 C08 N10 121.448 1.50 +O3L C06 C08 N10 116.843 1.81 +O3L C12 C09 C13 118.490 1.50 +O3L C12 C09 H9 120.818 1.50 +O3L C13 C09 H9 120.683 1.50 +O3L C12 C11 C08 119.290 1.50 +O3L C12 C11 H10 120.508 1.50 +O3L C08 C11 H10 120.202 1.50 +O3L C11 C12 C09 119.268 1.50 +O3L C11 C12 H11 120.272 1.50 +O3L C09 C12 H11 120.459 1.50 +O3L C09 C13 N10 123.660 1.50 +O3L C09 C13 H12 118.470 1.50 +O3L N10 C13 H12 117.868 1.86 +O3L C17 C15 C18 120.096 3.00 +O3L C20 C16 C19 120.288 1.50 +O3L C20 C16 H13 119.917 1.50 +O3L C19 C16 H13 119.795 1.50 +O3L C20 C17 C15 120.096 2.08 +O3L C20 C17 H14 119.262 1.50 +O3L C15 C17 H14 120.641 1.50 +O3L C15 C18 C19 120.096 2.08 +O3L C15 C18 C21 119.852 1.87 +O3L C19 C18 C21 120.052 1.50 +O3L C24 C25 C22 119.268 1.50 +O3L C24 C25 H15 120.272 1.50 +O3L C22 C25 H15 120.459 1.50 +O3L N23 C26 C22 123.660 1.50 +O3L N23 C26 H16 117.868 1.86 +O3L C22 C26 H16 118.470 1.50 +O3L C31 C27 C30 119.277 1.50 +O3L C31 C27 H17 120.455 1.50 +O3L C30 C27 H17 120.268 1.50 +O3L N14 C28 C31 123.665 1.50 +O3L N14 C28 H18 117.868 1.86 +O3L C31 C28 H18 118.470 1.50 +O3L N14 C29 C32 116.581 1.50 +O3L N14 C29 C30 122.085 1.50 +O3L C32 C29 C30 121.334 1.50 +O3L C29 C30 C27 119.060 1.50 +O3L C29 C30 H19 120.367 1.50 +O3L C27 C30 H19 120.573 1.50 +O3L C28 C31 C27 118.494 1.50 +O3L C28 C31 H20 120.683 1.50 +O3L C27 C31 H20 120.818 1.50 +O3L N34 C32 C29 116.626 1.50 +O3L N34 C32 C35 121.995 1.50 +O3L C29 C32 C35 121.379 1.50 +O3L C37 C33 C38 120.828 1.50 +O3L C37 C33 C36 117.015 1.50 +O3L C38 C33 C36 122.157 1.50 +O3L C32 C35 C36 119.243 1.50 +O3L C32 C35 H21 120.366 1.50 +O3L C36 C35 H21 120.391 1.50 +O3L C33 C36 C35 120.688 1.50 +O3L C33 C36 H22 119.815 1.50 +O3L C35 C36 H22 119.496 1.50 +O3L N34 C37 C33 123.061 1.50 +O3L N34 C37 H23 118.439 1.50 +O3L C33 C37 H23 118.500 1.50 +O3L C33 C38 N39 113.441 1.50 +O3L C33 C38 H24 108.985 1.50 +O3L C33 C38 H25 108.985 1.50 +O3L N39 C38 H24 108.941 1.50 +O3L N39 C38 H25 108.941 1.50 +O3L H24 C38 H25 107.905 1.50 +O3L N39 C40 C41 116.257 2.17 +O3L N39 C40 O46 122.644 1.50 +O3L C41 C40 O46 121.099 1.50 +O3L C41 C42 S43 113.373 3.00 +O3L C41 C42 H26 108.964 1.50 +O3L C41 C42 H27 108.964 1.50 +O3L S43 C42 H26 108.772 1.50 +O3L S43 C42 H27 108.772 1.50 +O3L H26 C42 H27 107.881 1.50 +O3L C51 C45 C47 117.478 1.50 +O3L C51 C45 C44 120.847 1.54 +O3L C47 C45 C44 121.674 1.50 +O3L N48 C47 C45 121.059 3.00 +O3L N48 C47 H28 119.076 1.50 +O3L C45 C47 H28 119.864 1.92 +O3L C50 C49 N48 123.049 2.84 +O3L C50 C49 H29 118.690 1.50 +O3L N48 C49 H29 118.262 1.50 +O3L C49 C50 C51 118.643 1.50 +O3L C49 C50 H30 120.663 1.50 +O3L C51 C50 H30 120.694 1.50 +O3L C08 N10 C13 117.855 1.50 +O3L C28 N14 C29 117.421 1.50 +O3L C21 N23 C26 117.855 1.50 +O3L C37 N34 C32 117.997 1.50 +O3L C38 N39 C40 122.965 2.13 +O3L C38 N39 H31 118.591 3.00 +O3L C40 N39 H31 118.443 2.87 +O3L C40 C41 C42 112.601 2.12 +O3L C40 C41 H32 109.085 1.50 +O3L C40 C41 H33 109.085 1.50 +O3L C42 C41 H32 109.166 1.50 +O3L C42 C41 H33 109.166 1.50 +O3L H32 C41 H33 106.957 3.00 +O3L C45 C44 S43 113.672 3.00 +O3L C45 C44 H34 100.201 1.50 +O3L C45 C44 H35 100.201 1.50 +O3L S43 C44 H34 108.732 1.50 +O3L S43 C44 H35 108.732 1.50 +O3L H34 C44 H35 108.038 1.50 +O3L C50 C51 C45 122.622 3.00 +O3L C50 C51 H36 118.920 1.50 +O3L C45 C51 H36 118.457 3.00 +O3L C49 N48 C47 117.148 1.50 +O3L C42 S43 C44 101.782 3.00 +O3L N14 IR07 N34 90.0 5.0 +O3L N14 IR07 C15 90.0 5.0 +O3L N14 IR07 N10 90.0 5.0 +O3L N14 IR07 N23 90.0 5.0 +O3L N14 IR07 C03 180.0 5.0 +O3L N34 IR07 C15 180.0 5.0 +O3L N34 IR07 N10 90.0 5.0 +O3L N34 IR07 N23 90.0 5.0 +O3L N34 IR07 C03 90.0 5.0 +O3L C15 IR07 N10 90.0 5.0 +O3L C15 IR07 N23 90.0 5.0 +O3L C15 IR07 C03 90.0 5.0 +O3L N10 IR07 N23 180.0 5.0 +O3L N10 IR07 C03 90.0 5.0 +O3L N23 IR07 C03 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O3L const_37 C20 C16 C19 C18 0.000 0.0 1 +O3L const_40 H13 C16 C19 H1 0.000 0.0 1 +O3L const_125 C15 C18 C19 C16 0.000 0.0 1 +O3L const_128 C21 C18 C19 H1 0.000 0.0 1 +O3L sp2_sp2_117 C02 C06 C08 C11 180.000 5.0 2 +O3L sp2_sp2_120 C03 C06 C08 N10 180.000 5.0 2 +O3L const_19 N10 C08 C11 C12 0.000 0.0 1 +O3L const_22 C06 C08 C11 H10 0.000 0.0 1 +O3L const_121 C11 C08 N10 C13 0.000 0.0 1 +O3L const_27 C13 C09 C12 C11 0.000 0.0 1 +O3L const_30 H9 C09 C12 H11 0.000 0.0 1 +O3L const_31 C12 C09 C13 N10 0.000 0.0 1 +O3L const_34 H9 C09 C13 H12 0.000 0.0 1 +O3L const_23 C08 C11 C12 C09 0.000 0.0 1 +O3L const_26 H10 C11 C12 H11 0.000 0.0 1 +O3L const_35 C09 C13 N10 C08 0.000 0.0 1 +O3L const_49 C18 C15 C17 C20 0.000 0.0 1 +O3L const_51 C17 C15 C18 C19 0.000 0.0 1 +O3L const_41 C19 C16 C20 C17 0.000 0.0 1 +O3L const_44 H13 C16 C20 H2 0.000 0.0 1 +O3L const_45 C15 C17 C20 C16 0.000 0.0 1 +O3L const_48 H14 C17 C20 H2 0.000 0.0 1 +O3L const_55 C22 C26 N23 C21 0.000 0.0 1 +O3L const_149 C31 C27 C30 C29 0.000 0.0 1 +O3L const_152 H17 C27 C30 H19 0.000 0.0 1 +O3L const_69 C30 C27 C31 C28 0.000 0.0 1 +O3L const_72 H17 C27 C31 H20 0.000 0.0 1 +O3L const_73 N14 C28 C31 C27 0.000 0.0 1 +O3L const_76 H18 C28 C31 H20 0.000 0.0 1 +O3L const_77 C31 C28 N14 C29 0.000 0.0 1 +O3L const_81 N14 C29 C30 C27 0.000 0.0 1 +O3L const_84 C32 C29 C30 H19 0.000 0.0 1 +O3L sp2_sp2_141 C30 C29 C32 C35 180.000 5.0 2 +O3L sp2_sp2_144 N14 C29 C32 N34 180.000 5.0 2 +O3L const_79 C30 C29 N14 C28 0.000 0.0 1 +O3L const_145 N34 C32 C35 C36 0.000 0.0 1 +O3L const_148 C29 C32 C35 H21 0.000 0.0 1 +O3L const_85 C35 C32 N34 C37 0.000 0.0 1 +O3L const_93 C37 C33 C36 C35 0.000 0.0 1 +O3L const_96 C38 C33 C36 H22 0.000 0.0 1 +O3L const_89 C36 C33 C37 N34 0.000 0.0 1 +O3L const_92 C38 C33 C37 H23 0.000 0.0 1 +O3L sp2_sp3_2 C37 C33 C38 N39 -90.000 20.0 6 +O3L const_97 C32 C35 C36 C33 0.000 0.0 1 +O3L const_100 H21 C35 C36 H22 0.000 0.0 1 +O3L sp2_sp2_129 C19 C18 C21 C24 180.000 5.0 2 +O3L sp2_sp2_132 C15 C18 C21 N23 180.000 5.0 2 +O3L const_133 N23 C21 C24 C25 0.000 0.0 1 +O3L const_136 C18 C21 C24 H4 0.000 0.0 1 +O3L const_53 C24 C21 N23 C26 0.000 0.0 1 +O3L const_87 C33 C37 N34 C32 0.000 0.0 1 +O3L sp2_sp3_8 C40 N39 C38 C33 120.000 20.0 6 +O3L sp2_sp2_137 C41 C40 N39 C38 180.000 5.0 2 +O3L sp2_sp2_140 O46 C40 N39 H31 180.000 5.0 2 +O3L sp2_sp3_14 N39 C40 C41 C42 120.000 20.0 6 +O3L sp3_sp3_1 C40 C41 C42 S43 180.000 10.0 3 +O3L sp3_sp3_10 C41 C42 S43 C44 180.000 10.0 3 +O3L const_153 C51 C45 C47 N48 0.000 0.0 1 +O3L const_156 C44 C45 C47 H28 0.000 0.0 1 +O3L sp2_sp3_20 C51 C45 C44 S43 -90.000 20.0 6 +O3L const_101 C47 C45 C51 C50 0.000 0.0 1 +O3L const_104 C44 C45 C51 H36 0.000 0.0 1 +O3L const_115 C45 C47 N48 C49 0.000 0.0 1 +O3L const_109 N48 C49 C50 C51 0.000 0.0 1 +O3L const_112 H29 C49 C50 H30 0.000 0.0 1 +O3L const_113 C50 C49 N48 C47 0.000 0.0 1 +O3L const_105 C49 C50 C51 C45 0.000 0.0 1 +O3L const_108 H30 C50 C51 H36 0.000 0.0 1 +O3L const_61 C26 C22 C25 C24 0.000 0.0 1 +O3L const_64 H3 C22 C25 H15 0.000 0.0 1 +O3L const_57 C25 C22 C26 N23 0.000 0.0 1 +O3L const_60 H3 C22 C26 H16 0.000 0.0 1 +O3L sp3_sp3_13 C45 C44 S43 C42 180.000 10.0 3 +O3L const_65 C21 C24 C25 C22 0.000 0.0 1 +O3L const_68 H4 C24 C25 H15 0.000 0.0 1 +O3L const_123 C04 C01 C03 C06 0.000 0.0 1 +O3L const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 +O3L const_sp2_sp2_4 H5 C01 C04 H7 0.000 0.0 1 +O3L const_13 C05 C02 C06 C03 0.000 0.0 1 +O3L const_16 H6 C02 C06 C08 0.000 0.0 1 +O3L const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 +O3L const_12 H6 C02 C05 H8 0.000 0.0 1 +O3L const_17 C01 C03 C06 C02 0.000 0.0 1 +O3L const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 +O3L const_sp2_sp2_8 H7 C04 C05 H8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O3L plan-1 C15 0.020 +O3L plan-1 C16 0.020 +O3L plan-1 C17 0.020 +O3L plan-1 C18 0.020 +O3L plan-1 C19 0.020 +O3L plan-1 C20 0.020 +O3L plan-1 C21 0.020 +O3L plan-1 H1 0.020 +O3L plan-1 H13 0.020 +O3L plan-1 H14 0.020 +O3L plan-1 H2 0.020 +O3L plan-2 C01 0.020 +O3L plan-2 C02 0.020 +O3L plan-2 C03 0.020 +O3L plan-2 C04 0.020 +O3L plan-2 C05 0.020 +O3L plan-2 C06 0.020 +O3L plan-2 C08 0.020 +O3L plan-2 H5 0.020 +O3L plan-2 H6 0.020 +O3L plan-2 H7 0.020 +O3L plan-2 H8 0.020 +O3L plan-3 C06 0.020 +O3L plan-3 C08 0.020 +O3L plan-3 C09 0.020 +O3L plan-3 C11 0.020 +O3L plan-3 C12 0.020 +O3L plan-3 C13 0.020 +O3L plan-3 H10 0.020 +O3L plan-3 H11 0.020 +O3L plan-3 H12 0.020 +O3L plan-3 H9 0.020 +O3L plan-3 N10 0.020 +O3L plan-4 C18 0.020 +O3L plan-4 C21 0.020 +O3L plan-4 C22 0.020 +O3L plan-4 C24 0.020 +O3L plan-4 C25 0.020 +O3L plan-4 C26 0.020 +O3L plan-4 H15 0.020 +O3L plan-4 H16 0.020 +O3L plan-4 H3 0.020 +O3L plan-4 H4 0.020 +O3L plan-4 N23 0.020 +O3L plan-5 C27 0.020 +O3L plan-5 C28 0.020 +O3L plan-5 C29 0.020 +O3L plan-5 C30 0.020 +O3L plan-5 C31 0.020 +O3L plan-5 C32 0.020 +O3L plan-5 H17 0.020 +O3L plan-5 H18 0.020 +O3L plan-5 H19 0.020 +O3L plan-5 H20 0.020 +O3L plan-5 N14 0.020 +O3L plan-6 C29 0.020 +O3L plan-6 C32 0.020 +O3L plan-6 C33 0.020 +O3L plan-6 C35 0.020 +O3L plan-6 C36 0.020 +O3L plan-6 C37 0.020 +O3L plan-6 C38 0.020 +O3L plan-6 H21 0.020 +O3L plan-6 H22 0.020 +O3L plan-6 H23 0.020 +O3L plan-6 N34 0.020 +O3L plan-7 C44 0.020 +O3L plan-7 C45 0.020 +O3L plan-7 C47 0.020 +O3L plan-7 C49 0.020 +O3L plan-7 C50 0.020 +O3L plan-7 C51 0.020 +O3L plan-7 H28 0.020 +O3L plan-7 H29 0.020 +O3L plan-7 H30 0.020 +O3L plan-7 H36 0.020 +O3L plan-7 N48 0.020 +O3L plan-8 C40 0.020 +O3L plan-8 C41 0.020 +O3L plan-8 N39 0.020 +O3L plan-8 O46 0.020 +O3L plan-9 C38 0.020 +O3L plan-9 C40 0.020 +O3L plan-9 H31 0.020 +O3L plan-9 N39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O3L ring-1 C19 YES +O3L ring-1 C20 YES +O3L ring-1 C15 YES +O3L ring-1 C16 YES +O3L ring-1 C17 YES +O3L ring-1 C18 YES +O3L ring-2 C01 YES +O3L ring-2 C02 YES +O3L ring-2 C03 YES +O3L ring-2 C04 YES +O3L ring-2 C05 YES +O3L ring-2 C06 YES +O3L ring-3 C08 YES +O3L ring-3 C09 YES +O3L ring-3 C11 YES +O3L ring-3 C12 YES +O3L ring-3 C13 YES +O3L ring-3 N10 YES +O3L ring-4 C21 YES +O3L ring-4 C22 YES +O3L ring-4 C24 YES +O3L ring-4 C25 YES +O3L ring-4 C26 YES +O3L ring-4 N23 YES +O3L ring-5 C27 YES +O3L ring-5 C28 YES +O3L ring-5 C29 YES +O3L ring-5 C30 YES +O3L ring-5 C31 YES +O3L ring-5 N14 YES +O3L ring-6 C32 YES +O3L ring-6 C33 YES +O3L ring-6 C35 YES +O3L ring-6 C36 YES +O3L ring-6 C37 YES +O3L ring-6 N34 YES +O3L ring-7 C45 YES +O3L ring-7 C47 YES +O3L ring-7 C49 YES +O3L ring-7 C50 YES +O3L ring-7 C51 YES +O3L ring-7 N48 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O3L acedrg 290 "dictionary generator" +O3L acedrg_database 12 "data source" +O3L rdkit 2019.09.1 "Chemoinformatics tool" +O3L servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +O3L servalcat 0.4.62 'optimization tool' diff --git a/o/O6T.cif b/o/O6T.cif new file mode 100644 index 0000000000..65ca53b8b6 --- /dev/null +++ b/o/O6T.cif @@ -0,0 +1,622 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O6T O6T "biotC4-1 cofactor" NON-POLYMER 80 43 . + +data_comp_O6T + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O6T FE1 FE1 FE FE 4.00 -5.209 -0.110 -18.513 +O6T C13 C13 C CR16 0 -5.106 -3.000 -14.395 +O6T C15 C15 C CR6 0 -4.765 -1.223 -15.993 +O6T C20 C20 C CH3 0 -8.249 0.724 -20.255 +O6T C21 C21 C CH3 0 -8.729 2.023 -18.129 +O6T C24 C24 C CH3 0 -4.737 3.461 -17.229 +O6T C11 C11 C C 0 -7.405 -3.705 -13.656 +O6T C12 C12 C CR6 0 -6.483 -2.843 -14.477 +O6T C14 C14 C CR16 0 -4.258 -2.203 -15.136 +O6T C18 C18 C C 0 -7.570 -0.122 -17.961 +O6T C23 C23 C CT 0 -4.716 3.460 -18.775 +O6T C25 C25 C CH3 0 -4.475 4.909 -19.259 +O6T O3 O3 O O 0 -8.226 -1.115 -18.122 +O6T O6 O6 O O 0 -2.319 -1.700 -17.539 +O6T N7 N7 N N -1 -3.948 -0.376 -16.774 +O6T N4 N4 N N -1 -6.653 -0.042 -16.947 +O6T N6 N6 N N -1 -3.589 1.265 -18.873 +O6T N5 N5 N N -1 -6.375 1.665 -18.989 +O6T O4 O4 O O 0 -6.726 3.590 -20.090 +O6T O5 O5 O O 0 -2.841 2.912 -20.178 +O6T C16 C16 C CR6 0 -6.153 -1.042 -16.086 +O6T C27 C27 C CT 0 -2.384 0.495 -18.502 +O6T C30 C30 C C 0 -2.871 -0.634 -17.577 +O6T C19 C19 C CT 0 -7.738 1.111 -18.864 +O6T C17 C17 C CR16 0 -7.000 -1.854 -15.307 +O6T C22 C22 C C 0 -6.047 2.926 -19.338 +O6T C29 C29 C CH3 0 -1.739 -0.084 -19.766 +O6T C26 C26 C C 0 -3.615 2.534 -19.327 +O6T C28 C28 C CH3 0 -1.378 1.304 -17.675 +O6T N3 N3 N NH1 0 -8.429 -4.296 -14.298 +O6T C10 C10 C CH2 0 -9.635 -4.808 -13.651 +O6T C9 C9 C CH2 0 -10.663 -3.702 -13.359 +O6T C8 C8 C CH2 0 -10.548 -3.040 -11.986 +O6T C6 C6 C CH2 0 -11.431 -1.811 -11.728 +O6T C5 C5 C CH1 0 -10.833 -0.716 -10.836 +O6T C2 C2 C CH1 0 -11.641 0.612 -10.632 +O6T N1 N1 N NH1 0 -13.036 0.463 -10.273 +O6T C1 C1 C CR5 0 -13.365 1.078 -9.122 +O6T O1 O1 O O 0 -14.499 1.132 -8.622 +O6T N2 N2 N NH1 0 -12.248 1.629 -8.613 +O6T C3 C3 C CH1 0 -11.063 1.339 -9.389 +O6T C4 C4 C CH2 0 -10.086 0.410 -8.667 +O6T S1 S1 S S2 0 -10.556 -1.255 -9.120 +O6T O2 O2 O O 0 -7.238 -3.798 -12.436 +O6T H1 H1 H H 0 -4.742 -3.657 -13.827 +O6T H2 H2 H H 0 -7.632 0.078 -20.641 +O6T H3 H3 H H 0 -8.286 1.514 -20.825 +O6T H4 H4 H H 0 -9.137 0.326 -20.198 +O6T H5 H5 H H 0 -8.892 2.832 -18.648 +O6T H6 H6 H H 0 -8.349 2.268 -17.266 +O6T H7 H7 H H 0 -9.573 1.556 -17.987 +O6T H8 H8 H H 0 -3.879 3.771 -16.887 +O6T H9 H9 H H 0 -4.903 2.560 -16.900 +O6T H10 H10 H H 0 -5.445 4.050 -16.909 +O6T H11 H11 H H 0 -3.317 -2.326 -15.077 +O6T H12 H12 H H 0 -5.182 5.492 -18.926 +O6T H13 H13 H H 0 -4.477 4.936 -20.233 +O6T H14 H14 H H 0 -3.612 5.227 -18.935 +O6T H15 H15 H H 0 -7.930 -1.736 -15.380 +O6T H16 H16 H H 0 -1.477 0.637 -20.367 +O6T H17 H17 H H 0 -2.394 -0.650 -20.212 +O6T H18 H18 H H 0 -0.954 -0.616 -19.542 +O6T H19 H19 H H 0 -0.659 0.725 -17.362 +O6T H20 H20 H H 0 -1.841 1.684 -16.906 +O6T H21 H21 H H 0 -0.999 2.026 -18.208 +O6T H22 H22 H H 0 -8.430 -4.333 -15.166 +O6T H23 H23 H H 0 -9.387 -5.273 -12.825 +O6T H24 H24 H H 0 -10.053 -5.466 -14.243 +O6T H25 H25 H H 0 -11.564 -4.082 -13.444 +O6T H26 H26 H H 0 -10.577 -3.006 -14.048 +O6T H27 H27 H H 0 -9.608 -2.787 -11.847 +O6T H28 H28 H H 0 -10.755 -3.717 -11.305 +O6T H29 H29 H H 0 -12.266 -2.117 -11.316 +O6T H30 H30 H H 0 -11.666 -1.406 -12.590 +O6T H31 H31 H H 0 -9.944 -0.470 -11.225 +O6T H32 H32 H H 0 -11.563 1.185 -11.431 +O6T H33 H33 H H 0 -13.624 0.042 -10.745 +O6T H34 H34 H H 0 -12.255 2.094 -7.885 +O6T H35 H35 H H 0 -10.614 2.178 -9.652 +O6T H36 H36 H H 0 -9.156 0.597 -8.951 +O6T H37 H37 H H 0 -10.149 0.534 -7.687 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O6T C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O6T C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +O6T C20 C(CCCN)(H)3 +O6T C21 C(CCCN)(H)3 +O6T C24 C(CC3)(H)3 +O6T C11 C(C[6a]C[6a]2)(NCH)(O) +O6T C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +O6T C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +O6T C18 C(NC[6a])(CCCN)(O) +O6T C23 C(CH3)2(CNO)2 +O6T C25 C(CC3)(H)3 +O6T O3 O(CCN) +O6T O6 O(CCN) +O6T N7 N(C[6a]C[6a]2)(CCO) +O6T N4 N(C[6a]C[6a]2)(CCO) +O6T N6 N(CC3)(CCO) +O6T N5 N(CC3)(CCO) +O6T O4 O(CCN) +O6T O5 O(CCN) +O6T C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +O6T C27 C(CH3)2(CNO)(NC) +O6T C30 C(NC[6a])(CCCN)(O) +O6T C19 C(CH3)2(CNO)(NC) +O6T C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +O6T C22 C(CC3)(NC)(O) +O6T C29 C(CCCN)(H)3 +O6T C26 C(CC3)(NC)(O) +O6T C28 C(CCCN)(H)3 +O6T N3 N(CC[6a]O)(CCHH)(H) +O6T C10 C(CCHH)(NCH)(H)2 +O6T C9 C(CCHH)(CHHN)(H)2 +O6T C8 C(CC[5]HH)(CCHH)(H)2 +O6T C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +O6T C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +O6T C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +O6T N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +O6T C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +O6T O1 O(C[5]N[5]2) +O6T N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +O6T C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +O6T C4 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +O6T S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +O6T O2 O(CC[6a]N) +O6T H1 H(C[6a]C[6a]2) +O6T H2 H(CCHH) +O6T H3 H(CCHH) +O6T H4 H(CCHH) +O6T H5 H(CCHH) +O6T H6 H(CCHH) +O6T H7 H(CCHH) +O6T H8 H(CCHH) +O6T H9 H(CCHH) +O6T H10 H(CCHH) +O6T H11 H(C[6a]C[6a]2) +O6T H12 H(CCHH) +O6T H13 H(CCHH) +O6T H14 H(CCHH) +O6T H15 H(C[6a]C[6a]2) +O6T H16 H(CCHH) +O6T H17 H(CCHH) +O6T H18 H(CCHH) +O6T H19 H(CCHH) +O6T H20 H(CCHH) +O6T H21 H(CCHH) +O6T H22 H(NCC) +O6T H23 H(CCHN) +O6T H24 H(CCHN) +O6T H25 H(CCCH) +O6T H26 H(CCCH) +O6T H27 H(CCCH) +O6T H28 H(CCCH) +O6T H29 H(CC[5]CH) +O6T H30 H(CC[5]CH) +O6T H31 H(C[5]C[5,5]S[5]C) +O6T H32 H(C[5,5]C[5,5]C[5]N[5]) +O6T H33 H(N[5]C[5,5]C[5]) +O6T H34 H(N[5]C[5,5]C[5]) +O6T H35 H(C[5,5]C[5,5]C[5]N[5]) +O6T H36 H(C[5]C[5,5]S[5]H) +O6T H37 H(C[5]C[5,5]S[5]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +O6T N5 FE1 SING n 2.06 0.12 2.06 0.12 +O6T N6 FE1 SING n 2.06 0.12 2.06 0.12 +O6T FE1 N4 SING n 2.06 0.12 2.06 0.12 +O6T FE1 N7 SING n 2.06 0.12 2.06 0.12 +O6T C23 C25 SINGLE n 1.537 0.0100 1.537 0.0100 +O6T O4 C22 DOUBLE n 1.203 0.0145 1.203 0.0145 +O6T C20 C19 SINGLE n 1.524 0.0110 1.524 0.0110 +O6T C23 C22 SINGLE n 1.528 0.0108 1.528 0.0108 +O6T N5 C22 SINGLE n 1.337 0.0100 1.337 0.0100 +O6T C23 C26 SINGLE n 1.528 0.0108 1.528 0.0108 +O6T C24 C23 SINGLE n 1.537 0.0100 1.537 0.0100 +O6T O5 C26 DOUBLE n 1.203 0.0145 1.203 0.0145 +O6T N5 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +O6T C21 C19 SINGLE n 1.524 0.0110 1.524 0.0110 +O6T C18 C19 SINGLE n 1.533 0.0111 1.533 0.0111 +O6T N6 C26 SINGLE n 1.337 0.0100 1.337 0.0100 +O6T C27 C29 SINGLE n 1.524 0.0110 1.524 0.0110 +O6T C18 O3 DOUBLE n 1.197 0.0120 1.197 0.0120 +O6T C18 N4 SINGLE n 1.357 0.0196 1.357 0.0196 +O6T N6 C27 SINGLE n 1.468 0.0100 1.468 0.0100 +O6T C27 C28 SINGLE n 1.524 0.0110 1.524 0.0110 +O6T C27 C30 SINGLE n 1.533 0.0111 1.533 0.0111 +O6T N4 C16 SINGLE n 1.410 0.0100 1.410 0.0100 +O6T N7 C30 SINGLE n 1.357 0.0196 1.357 0.0196 +O6T C15 N7 SINGLE n 1.410 0.0100 1.410 0.0100 +O6T O6 C30 DOUBLE n 1.197 0.0120 1.197 0.0120 +O6T C15 C16 DOUBLE y 1.404 0.0100 1.404 0.0100 +O6T C16 C17 SINGLE y 1.408 0.0200 1.408 0.0200 +O6T C15 C14 SINGLE y 1.395 0.0100 1.395 0.0100 +O6T C12 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +O6T C13 C14 DOUBLE y 1.379 0.0100 1.379 0.0100 +O6T C13 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +O6T C11 C12 SINGLE n 1.501 0.0108 1.501 0.0108 +O6T C11 N3 SINGLE n 1.337 0.0100 1.337 0.0100 +O6T N3 C10 SINGLE n 1.457 0.0100 1.457 0.0100 +O6T C11 O2 DOUBLE n 1.230 0.0143 1.230 0.0143 +O6T C10 C9 SINGLE n 1.521 0.0200 1.521 0.0200 +O6T C9 C8 SINGLE n 1.524 0.0100 1.524 0.0100 +O6T C8 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +O6T C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +O6T C5 C2 SINGLE n 1.556 0.0200 1.556 0.0200 +O6T C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +O6T C2 N1 SINGLE n 1.446 0.0100 1.446 0.0100 +O6T N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +O6T C2 C3 SINGLE n 1.547 0.0194 1.547 0.0194 +O6T C4 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +O6T C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +O6T C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +O6T C3 C4 SINGLE n 1.529 0.0100 1.529 0.0100 +O6T N2 C3 SINGLE n 1.447 0.0100 1.447 0.0100 +O6T C13 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +O6T C20 H2 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C20 H3 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C20 H4 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C21 H5 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C21 H6 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C21 H7 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C24 H8 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C24 H9 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C24 H10 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C14 H11 SINGLE n 1.085 0.0150 0.950 0.0100 +O6T C25 H12 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C25 H13 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C25 H14 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C17 H15 SINGLE n 1.085 0.0150 0.940 0.0194 +O6T C29 H16 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C29 H17 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C29 H18 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C28 H19 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C28 H20 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T C28 H21 SINGLE n 1.092 0.0100 0.974 0.0130 +O6T N3 H22 SINGLE n 1.013 0.0120 0.868 0.0200 +O6T C10 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +O6T C10 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +O6T C9 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +O6T C9 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +O6T C8 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +O6T C8 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +O6T C6 H29 SINGLE n 1.092 0.0100 0.980 0.0163 +O6T C6 H30 SINGLE n 1.092 0.0100 0.980 0.0163 +O6T C5 H31 SINGLE n 1.092 0.0100 1.000 0.0100 +O6T C2 H32 SINGLE n 1.092 0.0100 0.987 0.0184 +O6T N1 H33 SINGLE n 1.013 0.0120 0.863 0.0172 +O6T N2 H34 SINGLE n 1.013 0.0120 0.863 0.0172 +O6T C3 H35 SINGLE n 1.092 0.0100 0.987 0.0184 +O6T C4 H36 SINGLE n 1.092 0.0100 0.990 0.0100 +O6T C4 H37 SINGLE n 1.092 0.0100 0.990 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +O6T C14 C13 C12 120.899 1.50 +O6T C14 C13 H1 119.336 1.50 +O6T C12 C13 H1 119.765 1.50 +O6T N7 C15 C16 120.093 3.00 +O6T N7 C15 C14 120.601 3.00 +O6T C16 C15 C14 119.306 1.97 +O6T C19 C20 H2 109.155 3.00 +O6T C19 C20 H3 109.155 3.00 +O6T C19 C20 H4 109.155 3.00 +O6T H2 C20 H3 109.381 1.55 +O6T H2 C20 H4 109.381 1.55 +O6T H3 C20 H4 109.381 1.55 +O6T C19 C21 H5 109.155 3.00 +O6T C19 C21 H6 109.155 3.00 +O6T C19 C21 H7 109.155 3.00 +O6T H5 C21 H6 109.381 1.55 +O6T H5 C21 H7 109.381 1.55 +O6T H6 C21 H7 109.381 1.55 +O6T C23 C24 H8 109.475 1.50 +O6T C23 C24 H9 109.475 1.50 +O6T C23 C24 H10 109.475 1.50 +O6T H8 C24 H9 109.371 1.86 +O6T H8 C24 H10 109.371 1.86 +O6T H9 C24 H10 109.371 1.86 +O6T C12 C11 N3 116.944 1.50 +O6T C12 C11 O2 120.935 1.50 +O6T N3 C11 O2 122.121 1.50 +O6T C17 C12 C13 119.583 1.50 +O6T C17 C12 C11 119.930 3.00 +O6T C13 C12 C11 120.487 3.00 +O6T C15 C14 C13 120.482 1.50 +O6T C15 C14 H11 119.358 1.50 +O6T C13 C14 H11 120.160 1.50 +O6T C19 C18 O3 120.692 1.81 +O6T C19 C18 N4 118.460 3.00 +O6T O3 C18 N4 120.848 1.50 +O6T C25 C23 C22 108.972 3.00 +O6T C25 C23 C26 108.972 3.00 +O6T C25 C23 C24 108.910 1.50 +O6T C22 C23 C26 107.129 3.00 +O6T C22 C23 C24 108.972 3.00 +O6T C26 C23 C24 108.972 3.00 +O6T C23 C25 H12 109.475 1.50 +O6T C23 C25 H13 109.475 1.50 +O6T C23 C25 H14 109.475 1.50 +O6T H12 C25 H13 109.371 1.86 +O6T H12 C25 H14 109.371 1.86 +O6T H13 C25 H14 109.371 1.86 +O6T C30 N7 C15 126.690 3.00 +O6T C18 N4 C16 126.690 3.00 +O6T C26 N6 C27 122.265 1.50 +O6T C22 N5 C19 122.265 1.50 +O6T N4 C16 C15 120.339 3.00 +O6T N4 C16 C17 120.847 3.00 +O6T C15 C16 C17 118.814 1.50 +O6T C29 C27 N6 109.463 3.00 +O6T C29 C27 C28 111.149 1.50 +O6T C29 C27 C30 111.339 3.00 +O6T N6 C27 C28 109.463 3.00 +O6T N6 C27 C30 110.245 3.00 +O6T C28 C27 C30 111.339 3.00 +O6T C27 C30 N7 118.460 3.00 +O6T C27 C30 O6 120.692 1.81 +O6T N7 C30 O6 120.848 1.50 +O6T C20 C19 N5 109.463 3.00 +O6T C20 C19 C21 111.149 1.50 +O6T C20 C19 C18 111.339 3.00 +O6T N5 C19 C21 109.463 3.00 +O6T N5 C19 C18 110.245 3.00 +O6T C21 C19 C18 111.339 3.00 +O6T C16 C17 C12 120.916 1.50 +O6T C16 C17 H15 118.721 1.50 +O6T C12 C17 H15 120.363 1.50 +O6T O4 C22 C23 122.230 3.00 +O6T O4 C22 N5 122.764 3.00 +O6T C23 C22 N5 115.006 3.00 +O6T C27 C29 H16 109.155 3.00 +O6T C27 C29 H17 109.155 3.00 +O6T C27 C29 H18 109.155 3.00 +O6T H16 C29 H17 109.381 1.55 +O6T H16 C29 H18 109.381 1.55 +O6T H17 C29 H18 109.381 1.55 +O6T C23 C26 O5 122.230 3.00 +O6T C23 C26 N6 115.006 3.00 +O6T O5 C26 N6 122.764 3.00 +O6T C27 C28 H19 109.155 3.00 +O6T C27 C28 H20 109.155 3.00 +O6T C27 C28 H21 109.155 3.00 +O6T H19 C28 H20 109.381 1.55 +O6T H19 C28 H21 109.381 1.55 +O6T H20 C28 H21 109.381 1.55 +O6T C11 N3 C10 122.183 1.75 +O6T C11 N3 H22 119.612 3.00 +O6T C10 N3 H22 118.205 3.00 +O6T N3 C10 C9 112.335 1.50 +O6T N3 C10 H23 109.047 1.50 +O6T N3 C10 H24 109.047 1.50 +O6T C9 C10 H23 109.172 2.35 +O6T C9 C10 H24 109.172 2.35 +O6T H23 C10 H24 107.932 1.94 +O6T C10 C9 C8 113.101 3.00 +O6T C10 C9 H25 108.991 1.50 +O6T C10 C9 H26 108.991 1.50 +O6T C8 C9 H25 108.791 1.50 +O6T C8 C9 H26 108.791 1.50 +O6T H25 C9 H26 107.958 2.23 +O6T C9 C8 C6 114.153 3.00 +O6T C9 C8 H27 108.791 1.50 +O6T C9 C8 H28 108.791 1.50 +O6T C6 C8 H27 109.093 1.50 +O6T C6 C8 H28 109.093 1.50 +O6T H27 C8 H28 107.572 1.94 +O6T C8 C6 C5 114.367 3.00 +O6T C8 C6 H29 108.645 1.50 +O6T C8 C6 H30 108.645 1.50 +O6T C5 C6 H29 108.636 1.50 +O6T C5 C6 H30 108.636 1.50 +O6T H29 C6 H30 107.591 1.50 +O6T C6 C5 C2 115.638 3.00 +O6T C6 C5 S1 112.468 3.00 +O6T C6 C5 H31 107.958 1.50 +O6T C2 C5 S1 104.439 3.00 +O6T C2 C5 H31 108.008 1.50 +O6T S1 C5 H31 107.905 1.50 +O6T C5 C2 N1 114.000 3.00 +O6T C5 C2 C3 108.461 1.50 +O6T C5 C2 H32 110.742 1.50 +O6T N1 C2 C3 102.833 1.50 +O6T N1 C2 H32 110.185 1.50 +O6T C3 C2 H32 110.728 1.50 +O6T C2 N1 C1 113.758 1.58 +O6T C2 N1 H33 124.258 3.00 +O6T C1 N1 H33 121.984 3.00 +O6T N1 C1 O1 125.896 1.55 +O6T N1 C1 N2 108.208 1.50 +O6T O1 C1 N2 125.896 1.55 +O6T C1 N2 C3 113.758 1.58 +O6T C1 N2 H34 121.984 3.00 +O6T C3 N2 H34 124.258 3.00 +O6T C2 C3 C4 108.476 3.00 +O6T C2 C3 N2 102.833 1.50 +O6T C2 C3 H35 110.728 1.50 +O6T C4 C3 N2 114.000 3.00 +O6T C4 C3 H35 110.608 1.50 +O6T N2 C3 H35 110.185 1.50 +O6T S1 C4 C3 106.405 3.00 +O6T S1 C4 H36 110.460 1.50 +O6T S1 C4 H37 110.460 1.50 +O6T C3 C4 H36 110.391 1.50 +O6T C3 C4 H37 110.391 1.50 +O6T H36 C4 H37 108.555 1.50 +O6T C5 S1 C4 89.912 3.00 +O6T N7 FE1 N4 76.919 5.0 +O6T N7 FE1 N5 124.25 5.0 +O6T N7 FE1 N6 77.595 5.0 +O6T N4 FE1 N5 77.764 5.0 +O6T N4 FE1 N6 124.874 5.0 +O6T N5 FE1 N6 77.747 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O6T const_41 C17 C12 C13 C14 0.000 0.0 1 +O6T const_44 C11 C12 C13 H1 0.000 0.0 1 +O6T const_sp2_sp2_1 C12 C13 C14 C15 0.000 0.0 1 +O6T const_sp2_sp2_4 H1 C13 C14 H11 0.000 0.0 1 +O6T sp2_sp2_37 C27 C30 N7 C15 180.000 5.0 2 +O6T sp2_sp2_35 C15 C16 N4 C18 180.000 5.0 2 +O6T sp2_sp3_34 C26 N6 C27 C29 0.000 20.0 6 +O6T sp2_sp2_31 C23 C26 N6 C27 180.000 5.0 2 +O6T sp2_sp3_25 C22 N5 C19 C20 0.000 20.0 6 +O6T sp2_sp2_29 O4 C22 N5 C19 180.000 5.0 2 +O6T const_13 C15 C16 C17 C12 0.000 0.0 1 +O6T const_16 N4 C16 C17 H15 0.000 0.0 1 +O6T sp2_sp2_39 C16 C15 N7 C30 180.000 5.0 2 +O6T const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 +O6T const_12 N7 C15 C16 N4 0.000 0.0 1 +O6T const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 +O6T const_sp2_sp2_8 H11 C14 C15 N7 0.000 0.0 1 +O6T sp2_sp3_38 N7 C30 C27 C29 120.000 20.0 6 +O6T sp3_sp3_70 N6 C27 C29 H16 60.000 10.0 3 +O6T sp3_sp3_82 C29 C27 C28 H19 -60.000 10.0 3 +O6T sp2_sp3_44 C11 N3 C10 C9 120.000 20.0 6 +O6T sp3_sp3_85 N3 C10 C9 C8 180.000 10.0 3 +O6T sp3_sp3_43 N5 C19 C20 H2 60.000 10.0 3 +O6T sp3_sp3_94 C6 C8 C9 C10 180.000 10.0 3 +O6T sp3_sp3_103 C5 C6 C8 C9 180.000 10.0 3 +O6T sp3_sp3_112 C2 C5 C6 C8 180.000 10.0 3 +O6T sp3_sp3_5 N1 C2 C5 C6 60.000 10.0 3 +O6T sp3_sp3_122 C6 C5 S1 C4 60.000 10.0 3 +O6T sp2_sp3_2 C1 N1 C2 C5 120.000 20.0 6 +O6T sp3_sp3_10 C5 C2 C3 C4 -60.000 10.0 3 +O6T sp2_sp2_21 N2 C1 N1 C2 0.000 5.0 1 +O6T sp2_sp2_24 O1 C1 N1 H33 0.000 5.0 1 +O6T sp2_sp2_25 N1 C1 N2 C3 0.000 5.0 1 +O6T sp2_sp2_28 O1 C1 N2 H34 0.000 5.0 1 +O6T sp2_sp3_7 C1 N2 C3 C2 0.000 20.0 6 +O6T sp3_sp3_19 C2 C3 C4 S1 60.000 10.0 3 +O6T sp3_sp3_64 C20 C19 C21 H5 -60.000 10.0 3 +O6T sp3_sp3_28 C3 C4 S1 C5 -60.000 10.0 3 +O6T sp3_sp3_55 C25 C23 C24 H8 -60.000 10.0 3 +O6T sp2_sp2_49 C12 C11 N3 C10 180.000 5.0 2 +O6T sp2_sp2_52 O2 C11 N3 H22 180.000 5.0 2 +O6T sp2_sp2_45 N3 C11 C12 C17 180.000 5.0 2 +O6T sp2_sp2_48 O2 C11 C12 C13 180.000 5.0 2 +O6T const_17 C13 C12 C17 C16 0.000 0.0 1 +O6T const_20 C11 C12 C17 H15 0.000 0.0 1 +O6T sp2_sp2_33 C19 C18 N4 C16 180.000 5.0 2 +O6T sp2_sp3_29 O3 C18 C19 C20 120.000 20.0 6 +O6T sp3_sp3_34 C22 C23 C25 H12 60.000 10.0 3 +O6T sp2_sp3_13 O4 C22 C23 C25 0.000 20.0 6 +O6T sp2_sp3_20 O5 C26 C23 C25 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +O6T chir_1 C5 S1 C2 C6 positive +O6T chir_2 C2 N1 C5 C3 positive +O6T chir_3 C3 N2 C4 C2 negative +O6T chir_4 C23 C22 C26 C25 both +O6T chir_5 C27 N6 C30 C29 both +O6T chir_6 C19 N5 C18 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O6T plan-1 C11 0.020 +O6T plan-1 C12 0.020 +O6T plan-1 C13 0.020 +O6T plan-1 C14 0.020 +O6T plan-1 C15 0.020 +O6T plan-1 C16 0.020 +O6T plan-1 C17 0.020 +O6T plan-1 H1 0.020 +O6T plan-1 H11 0.020 +O6T plan-1 H15 0.020 +O6T plan-1 N4 0.020 +O6T plan-1 N7 0.020 +O6T plan-2 C11 0.020 +O6T plan-2 C12 0.020 +O6T plan-2 N3 0.020 +O6T plan-2 O2 0.020 +O6T plan-3 C18 0.020 +O6T plan-3 C19 0.020 +O6T plan-3 N4 0.020 +O6T plan-3 O3 0.020 +O6T plan-4 C27 0.020 +O6T plan-4 C30 0.020 +O6T plan-4 N7 0.020 +O6T plan-4 O6 0.020 +O6T plan-5 C22 0.020 +O6T plan-5 C23 0.020 +O6T plan-5 N5 0.020 +O6T plan-5 O4 0.020 +O6T plan-6 C23 0.020 +O6T plan-6 C26 0.020 +O6T plan-6 N6 0.020 +O6T plan-6 O5 0.020 +O6T plan-7 C10 0.020 +O6T plan-7 C11 0.020 +O6T plan-7 H22 0.020 +O6T plan-7 N3 0.020 +O6T plan-8 C1 0.020 +O6T plan-8 C2 0.020 +O6T plan-8 H33 0.020 +O6T plan-8 N1 0.020 +O6T plan-9 C1 0.020 +O6T plan-9 N1 0.020 +O6T plan-9 N2 0.020 +O6T plan-9 O1 0.020 +O6T plan-10 C1 0.020 +O6T plan-10 C3 0.020 +O6T plan-10 H34 0.020 +O6T plan-10 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O6T ring-1 C13 YES +O6T ring-1 C15 YES +O6T ring-1 C12 YES +O6T ring-1 C14 YES +O6T ring-1 C16 YES +O6T ring-1 C17 YES +O6T ring-2 C5 NO +O6T ring-2 C2 NO +O6T ring-2 C3 NO +O6T ring-2 C4 NO +O6T ring-2 S1 NO +O6T ring-3 C2 NO +O6T ring-3 N1 NO +O6T ring-3 C1 NO +O6T ring-3 N2 NO +O6T ring-3 C3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O6T acedrg 289 "dictionary generator" +O6T acedrg_database 12 "data source" +O6T rdkit 2019.09.1 "Chemoinformatics tool" +O6T servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +O6T servalcat 0.4.62 'optimization tool' diff --git a/o/OBL.cif b/o/OBL.cif new file mode 100644 index 0000000000..9dd0aaf8e0 --- /dev/null +++ b/o/OBL.cif @@ -0,0 +1,1237 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OBL OBL 5-Methoxybenzimidazolyl-norcobamide NON-POLYMER 173 89 . + +data_comp_OBL + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OBL CO CO CO CO 1.00 -7.715 -13.544 -9.529 +OBL C4 C4 C CR5 0 -7.495 -15.156 -7.093 +OBL C5 C5 C C 0 -6.468 -14.329 -6.575 +OBL C6 C6 C CR5 0 -5.913 -13.319 -7.386 +OBL C7 C7 C CT 0 -4.456 -12.910 -7.714 +OBL C8 C8 C CH1 0 -4.687 -11.377 -7.984 +OBL C9 C9 C CR5 0 -6.080 -11.449 -8.592 +OBL C10 C10 C C1 0 -6.569 -10.578 -9.551 +OBL C11 C11 C CR5 0 -7.678 -10.778 -10.362 +OBL C12 C12 C CT 0 -8.424 -9.727 -11.192 +OBL C13 C13 C CH1 0 -9.611 -10.592 -11.722 +OBL C14 C14 C CR5 0 -8.970 -11.978 -11.611 +OBL C15 C15 C C 0 -9.004 -13.051 -12.482 +OBL C16 C16 C CR5 0 -9.180 -14.359 -12.004 +OBL C17 C17 C CT 0 -10.036 -15.552 -12.484 +OBL C18 C18 C CH1 0 -9.992 -16.513 -11.225 +OBL C2 C2 C CT 0 -8.836 -17.045 -7.791 +OBL C1 C1 C CT 0 -9.068 -15.767 -8.787 +OBL C3 C3 C CH1 0 -8.285 -16.326 -6.491 +OBL C19 C19 C CH1 0 -8.854 -15.956 -10.310 +OBL C26 C26 C CH2 0 -7.731 -18.077 -8.255 +OBL C25 C25 C CH3 0 -10.146 -17.844 -7.597 +OBL C20 C20 C CH3 0 -10.219 -14.769 -8.547 +OBL N21 N21 N NRD5 -1 -7.898 -14.972 -8.334 +OBL N22 N22 N NRD5 0 -6.763 -12.537 -8.142 +OBL N23 N23 N NRD5 0 -8.220 -12.004 -10.488 +OBL N24 N24 N NRD5 0 -8.495 -14.660 -10.934 +OBL C27 C27 C C 0 -7.279 -19.179 -7.300 +OBL O28 O28 O O 0 -7.976 -20.190 -7.155 +OBL N29 N29 N NH2 0 -6.111 -19.058 -6.669 +OBL C30 C30 C CH2 0 -9.241 -15.910 -5.324 +OBL C31 C31 C CH2 0 -9.231 -16.814 -4.082 +OBL C32 C32 C C 0 -10.336 -16.494 -3.092 +OBL O34 O34 O O 0 -11.446 -17.020 -3.227 +OBL N33 N33 N NH2 0 -10.075 -15.652 -2.098 +OBL C35 C35 C CH3 0 -6.021 -14.475 -5.121 +OBL C36 C36 C CH3 0 -3.389 -13.186 -6.624 +OBL C37 C37 C CH2 0 -4.004 -13.629 -9.041 +OBL C38 C38 C C 0 -3.926 -15.148 -9.039 +OBL O39 O39 O O 0 -4.961 -15.799 -9.221 +OBL N40 N40 N NH2 0 -2.752 -15.749 -8.852 +OBL C41 C41 C CH2 0 -4.734 -10.350 -6.812 +OBL C42 C42 C CH2 0 -4.480 -8.867 -7.135 +OBL C43 C43 C C 0 -5.708 -7.997 -7.348 +OBL O44 O44 O O 0 -6.571 -7.926 -6.464 +OBL N45 N45 N NH2 0 -5.819 -7.307 -8.479 +OBL C46 C46 C CH3 0 -7.527 -9.235 -12.350 +OBL C47 C47 C CH3 0 -8.801 -8.505 -10.321 +OBL C48 C48 C CH2 0 -11.045 -10.608 -11.124 +OBL C49 C49 C CH2 0 -11.304 -11.041 -9.670 +OBL C50 C50 C C 0 -12.262 -10.134 -8.918 +OBL O51 O51 O O 0 -13.474 -10.206 -9.149 +OBL N52 N52 N NH2 0 -11.772 -9.282 -8.024 +OBL C53 C53 C CH3 0 -8.697 -12.811 -13.956 +OBL C54 C54 C CH3 0 -9.359 -16.167 -13.744 +OBL C55 C55 C CH2 0 -11.496 -15.151 -12.868 +OBL C56 C56 C CH2 0 -12.335 -14.308 -11.887 +OBL C57 C57 C C 0 -13.639 -13.771 -12.444 +OBL O58 O58 O O 0 -14.245 -14.376 -13.347 +OBL N59 N59 N NH1 0 -14.104 -12.631 -11.897 +OBL C60 C60 C CH2 0 -9.969 -18.051 -11.439 +OBL C61 C61 C C 0 -11.291 -18.633 -11.928 +OBL O63 O63 O O 0 -12.282 -18.633 -11.187 +OBL N62 N62 N NH2 0 -11.340 -19.145 -13.158 +OBL C1P C1P C CH2 0 -15.330 -11.931 -12.295 +OBL C2P C2P C CH2 0 -16.499 -12.222 -11.385 +OBL O3 O3 O O2 0 -16.111 -12.162 -10.012 +OBL O4 O4 O OP -1 -17.583 -14.022 -9.155 +OBL O5 O5 O O 0 -18.163 -11.567 -8.739 +OBL P P P P 0 -17.127 -12.632 -8.861 +OBL O2 O2 O O2 0 -16.257 -12.651 -7.504 +OBL C3R C3R C CH1 0 -14.991 -13.299 -7.396 +OBL C2R C2R C CH1 0 -14.047 -12.514 -6.468 +OBL O7R O7R O OH1 0 -14.732 -11.864 -5.413 +OBL C1R C1R C CH1 0 -13.119 -13.617 -5.975 +OBL O6R O6R O O2 0 -13.935 -14.786 -5.878 +OBL C4R C4R C CH1 0 -15.127 -14.653 -6.686 +OBL C5R C5R C CH2 0 -15.251 -15.885 -7.560 +OBL O8R O8R O OH1 0 -16.603 -16.162 -7.881 +OBL N1B N1B N NR5 0 -12.482 -13.352 -4.691 +OBL C8B C8B C CR56 0 -11.306 -12.649 -4.493 +OBL C2B C2B C CR15 0 -12.913 -13.727 -3.461 +OBL N3B N3B N NRD5 0 -12.121 -13.336 -2.491 +OBL C9B C9B C CR56 0 -11.086 -12.644 -3.108 +OBL C4B C4B C CR16 0 -9.966 -12.007 -2.569 +OBL C5B C5B C CR6 0 -9.082 -11.396 -3.443 +OBL C6B C6B C CR16 0 -9.318 -11.395 -4.831 +OBL C7B C7B C CR16 0 -10.418 -12.023 -5.366 +OBL C5M C5M C CH3 0 -6.752 -11.469 -2.797 +OBL O5M O5M O O 0 -7.958 -10.728 -3.004 +OBL H1 H1 H H 0 -4.048 -11.051 -8.672 +OBL H2 H2 H H 0 -6.103 -9.766 -9.663 +OBL H3 H3 H H 0 -9.719 -10.416 -12.694 +OBL H4 H4 H H 0 -10.823 -16.352 -10.708 +OBL H5 H5 H H 0 -7.582 -16.890 -6.103 +OBL H6 H6 H H 0 -8.082 -16.557 -10.418 +OBL H7 H7 H H 0 -8.055 -18.529 -9.073 +OBL H8 H8 H H 0 -6.926 -17.565 -8.523 +OBL H9 H9 H H 0 -10.884 -17.245 -7.390 +OBL H10 H10 H H 0 -10.041 -18.475 -6.862 +OBL H11 H11 H H 0 -10.360 -18.335 -8.409 +OBL H12 H12 H H 0 -10.244 -14.494 -7.618 +OBL H13 H13 H H 0 -11.074 -15.186 -8.760 +OBL H14 H14 H H 0 -10.107 -13.971 -9.095 +OBL H15 H15 H H 0 -5.834 -19.700 -6.123 +OBL H16 H16 H H 0 -5.606 -18.333 -6.780 +OBL H17 H17 H H 0 -10.161 -15.862 -5.658 +OBL H18 H18 H H 0 -9.004 -15.001 -5.036 +OBL H19 H19 H H 0 -8.376 -16.725 -3.638 +OBL H20 H20 H H 0 -9.326 -17.736 -4.363 +OBL H21 H21 H H 0 -10.715 -15.461 -1.514 +OBL H22 H22 H H 0 -9.277 -15.272 -2.001 +OBL H23 H23 H H 0 -5.573 -13.666 -4.832 +OBL H24 H24 H H 0 -5.412 -15.226 -5.045 +OBL H25 H25 H H 0 -6.786 -14.623 -4.547 +OBL H26 H26 H H 0 -3.658 -12.791 -5.779 +OBL H27 H27 H H 0 -2.533 -12.799 -6.897 +OBL H28 H28 H H 0 -3.280 -14.148 -6.500 +OBL H29 H29 H H 0 -4.614 -13.379 -9.752 +OBL H30 H30 H H 0 -3.130 -13.285 -9.291 +OBL H31 H31 H H 0 -2.703 -16.635 -8.854 +OBL H32 H32 H H 0 -2.012 -15.272 -8.721 +OBL H33 H33 H H 0 -4.071 -10.606 -6.142 +OBL H34 H34 H H 0 -5.616 -10.420 -6.376 +OBL H35 H35 H H 0 -3.921 -8.813 -7.924 +OBL H36 H36 H H 0 -3.973 -8.488 -6.403 +OBL H37 H37 H H 0 -6.533 -6.794 -8.603 +OBL H38 H38 H H 0 -5.205 -7.344 -9.122 +OBL H39 H39 H H 0 -8.027 -8.614 -12.918 +OBL H40 H40 H H 0 -7.234 -9.997 -12.887 +OBL H41 H41 H H 0 -6.740 -8.779 -11.989 +OBL H42 H42 H H 0 -7.997 -7.998 -10.088 +OBL H43 H43 H H 0 -9.228 -8.809 -9.499 +OBL H44 H44 H H 0 -9.419 -7.927 -10.811 +OBL H45 H45 H H 0 -11.586 -11.199 -11.696 +OBL H46 H46 H H 0 -11.420 -9.703 -11.236 +OBL H47 H47 H H 0 -10.462 -11.071 -9.193 +OBL H48 H48 H H 0 -11.669 -11.937 -9.676 +OBL H49 H49 H H 0 -12.330 -8.752 -7.583 +OBL H50 H50 H H 0 -10.902 -9.225 -7.851 +OBL H51 H51 H H 0 -8.355 -11.912 -14.084 +OBL H52 H52 H H 0 -9.508 -12.924 -14.476 +OBL H53 H53 H H 0 -8.031 -13.449 -14.255 +OBL H54 H54 H H 0 -9.356 -15.520 -14.469 +OBL H55 H55 H H 0 -9.849 -16.957 -14.038 +OBL H56 H56 H H 0 -8.438 -16.416 -13.534 +OBL H57 H57 H H 0 -11.997 -15.972 -13.048 +OBL H58 H58 H H 0 -11.461 -14.653 -13.710 +OBL H59 H59 H H 0 -11.800 -13.564 -11.581 +OBL H60 H60 H H 0 -12.542 -14.847 -11.110 +OBL H61 H61 H H 0 -13.664 -12.249 -11.246 +OBL H62 H62 H H 0 -9.754 -18.480 -10.595 +OBL H63 H63 H H 0 -9.259 -18.288 -12.060 +OBL H64 H64 H H 0 -12.100 -19.488 -13.463 +OBL H65 H65 H H 0 -10.621 -19.151 -13.680 +OBL H66 H66 H H 0 -15.562 -12.184 -13.212 +OBL H67 H67 H H 0 -15.152 -10.969 -12.290 +OBL H68 H68 H H 0 -16.855 -13.117 -11.586 +OBL H69 H69 H H 0 -17.214 -11.565 -11.550 +OBL H71 H71 H H 0 -14.572 -13.396 -8.285 +OBL H72 H72 H H 0 -13.534 -11.861 -7.002 +OBL H73 H73 H H 0 -14.216 -11.340 -5.004 +OBL H74 H74 H H 0 -12.412 -13.775 -6.656 +OBL H75 H75 H H 0 -15.913 -14.617 -6.085 +OBL H76 H76 H H 0 -14.738 -15.771 -8.388 +OBL H77 H77 H H 0 -14.872 -16.654 -7.086 +OBL H78 H78 H H 0 -16.635 -16.852 -8.370 +OBL H79 H79 H H 0 -13.700 -14.221 -3.329 +OBL H80 H80 H H 0 -9.813 -12.002 -1.633 +OBL H81 H81 H H 0 -8.704 -10.968 -5.402 +OBL H82 H82 H H 0 -10.561 -12.023 -6.296 +OBL H83 H83 H H 0 -6.934 -12.234 -2.227 +OBL H84 H84 H H 0 -6.092 -10.898 -2.372 +OBL H85 H85 H H 0 -6.412 -11.775 -3.652 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OBL C4 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +OBL C5 C(C[5]C[5]N[5])2(CH3) +OBL C6 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +OBL C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +OBL C8 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +OBL C9 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +OBL C10 C(C[5]C[5]N[5])2(H) +OBL C11 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +OBL C12 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +OBL C13 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +OBL C14 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +OBL C15 C(C[5]C[5]N[5])2(CH3) +OBL C16 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +OBL C17 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +OBL C18 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +OBL C2 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +OBL C1 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +OBL C3 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +OBL C19 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +OBL C26 C(C[5]C[5]2C)(CNO)(H)2 +OBL C25 C(C[5]C[5]2C)(H)3 +OBL C20 C(C[5]C[5]2N[5])(H)3 +OBL N21 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +OBL N22 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +OBL N23 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +OBL N24 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +OBL C27 C(CC[5]HH)(NHH)(O) +OBL O28 O(CCN) +OBL N29 N(CCO)(H)2 +OBL C30 C(C[5]C[5]2H)(CCHH)(H)2 +OBL C31 C(CC[5]HH)(CNO)(H)2 +OBL C32 C(CCHH)(NHH)(O) +OBL O34 O(CCN) +OBL N33 N(CCO)(H)2 +OBL C35 C(CC[5]2)(H)3 +OBL C36 C(C[5]C[5]2C)(H)3 +OBL C37 C(C[5]C[5]2C)(CNO)(H)2 +OBL C38 C(CC[5]HH)(NHH)(O) +OBL O39 O(CCN) +OBL N40 N(CCO)(H)2 +OBL C41 C(C[5]C[5]2H)(CCHH)(H)2 +OBL C42 C(CC[5]HH)(CNO)(H)2 +OBL C43 C(CCHH)(NHH)(O) +OBL O44 O(CCN) +OBL N45 N(CCO)(H)2 +OBL C46 C(C[5]C[5]2C)(H)3 +OBL C47 C(C[5]C[5]2C)(H)3 +OBL C48 C(C[5]C[5]2H)(CCHH)(H)2 +OBL C49 C(CC[5]HH)(CNO)(H)2 +OBL C50 C(CCHH)(NHH)(O) +OBL O51 O(CCN) +OBL N52 N(CCO)(H)2 +OBL C53 C(CC[5]2)(H)3 +OBL C54 C(C[5]C[5]2C)(H)3 +OBL C55 C(C[5]C[5]2C)(CCHH)(H)2 +OBL C56 C(CC[5]HH)(CNO)(H)2 +OBL C57 C(CCHH)(NCH)(O) +OBL O58 O(CCN) +OBL N59 N(CCHH)(CCO)(H) +OBL C60 C(C[5]C[5]2H)(CNO)(H)2 +OBL C61 C(CC[5]HH)(NHH)(O) +OBL O63 O(CCN) +OBL N62 N(CCO)(H)2 +OBL C1P C(CHHO)(NCH)(H)2 +OBL C2P C(CHHN)(OP)(H)2 +OBL O3 O(CCHH)(PO3) +OBL O4 O(PO3) +OBL O5 O(PO3) +OBL P P(OC[5])(OC)(O)2 +OBL O2 O(C[5]C[5]2H)(PO3) +OBL C3R C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +OBL C2R C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +OBL O7R O(C[5]C[5]2H)(H) +OBL C1R C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +OBL O6R O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +OBL C4R C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +OBL C5R C(C[5]C[5]O[5]H)(OH)(H)2 +OBL O8R O(CC[5]HH)(H) +OBL N1B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +OBL C8B C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,4|H<1>} +OBL C2B C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +OBL N3B N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +OBL C9B C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>} +OBL C4B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)(H){1|H<1>,1|N<3>,2|C<3>} +OBL C5B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|C<3>,1|H<1>,1|N<2>} +OBL C6B C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +OBL C7B C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>} +OBL C5M C(OC[6a])(H)3 +OBL O5M O(C[6a]C[6a]2)(CH3) +OBL H1 H(C[5]C[5]2C) +OBL H2 H(CC[5]2) +OBL H3 H(C[5]C[5]2C) +OBL H4 H(C[5]C[5]2C) +OBL H5 H(C[5]C[5]2C) +OBL H6 H(C[5]C[5]2N[5]) +OBL H7 H(CC[5]CH) +OBL H8 H(CC[5]CH) +OBL H9 H(CC[5]HH) +OBL H10 H(CC[5]HH) +OBL H11 H(CC[5]HH) +OBL H12 H(CC[5]HH) +OBL H13 H(CC[5]HH) +OBL H14 H(CC[5]HH) +OBL H15 H(NCH) +OBL H16 H(NCH) +OBL H17 H(CC[5]CH) +OBL H18 H(CC[5]CH) +OBL H19 H(CCCH) +OBL H20 H(CCCH) +OBL H21 H(NCH) +OBL H22 H(NCH) +OBL H23 H(CCHH) +OBL H24 H(CCHH) +OBL H25 H(CCHH) +OBL H26 H(CC[5]HH) +OBL H27 H(CC[5]HH) +OBL H28 H(CC[5]HH) +OBL H29 H(CC[5]CH) +OBL H30 H(CC[5]CH) +OBL H31 H(NCH) +OBL H32 H(NCH) +OBL H33 H(CC[5]CH) +OBL H34 H(CC[5]CH) +OBL H35 H(CCCH) +OBL H36 H(CCCH) +OBL H37 H(NCH) +OBL H38 H(NCH) +OBL H39 H(CC[5]HH) +OBL H40 H(CC[5]HH) +OBL H41 H(CC[5]HH) +OBL H42 H(CC[5]HH) +OBL H43 H(CC[5]HH) +OBL H44 H(CC[5]HH) +OBL H45 H(CC[5]CH) +OBL H46 H(CC[5]CH) +OBL H47 H(CCCH) +OBL H48 H(CCCH) +OBL H49 H(NCH) +OBL H50 H(NCH) +OBL H51 H(CCHH) +OBL H52 H(CCHH) +OBL H53 H(CCHH) +OBL H54 H(CC[5]HH) +OBL H55 H(CC[5]HH) +OBL H56 H(CC[5]HH) +OBL H57 H(CC[5]CH) +OBL H58 H(CC[5]CH) +OBL H59 H(CCCH) +OBL H60 H(CCCH) +OBL H61 H(NCC) +OBL H62 H(CC[5]CH) +OBL H63 H(CC[5]CH) +OBL H64 H(NCH) +OBL H65 H(NCH) +OBL H66 H(CCHN) +OBL H67 H(CCHN) +OBL H68 H(CCHO) +OBL H69 H(CCHO) +OBL H71 H(C[5]C[5]2O) +OBL H72 H(C[5]C[5]2O) +OBL H73 H(OC[5]) +OBL H74 H(C[5]N[5a]C[5]O[5]) +OBL H75 H(C[5]C[5]O[5]C) +OBL H76 H(CC[5]HO) +OBL H77 H(CC[5]HO) +OBL H78 H(OC) +OBL H79 H(C[5a]N[5a]2) +OBL H80 H(C[6a]C[5a,6a]C[6a]) +OBL H81 H(C[6a]C[6a]2) +OBL H82 H(C[6a]C[5a,6a]C[6a]) +OBL H83 H(CHHO) +OBL H84 H(CHHO) +OBL H85 H(CHHO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OBL N23 CO SING n 1.87 0.05 1.87 0.05 +OBL N24 CO SING n 1.87 0.05 1.87 0.05 +OBL CO N22 SING n 1.87 0.05 1.87 0.05 +OBL CO N21 SING n 1.87 0.05 1.87 0.05 +OBL C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 +OBL C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +OBL C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 +OBL C12 C13 SINGLE n 1.546 0.0100 1.546 0.0100 +OBL C13 C14 SINGLE n 1.518 0.0114 1.518 0.0114 +OBL C17 C54 SINGLE n 1.543 0.0100 1.543 0.0100 +OBL C48 C49 SINGLE n 1.533 0.0100 1.533 0.0100 +OBL C50 O51 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C11 C12 SINGLE n 1.524 0.0126 1.524 0.0126 +OBL C12 C47 SINGLE n 1.536 0.0103 1.536 0.0103 +OBL C14 C15 DOUBLE n 1.347 0.0200 1.347 0.0200 +OBL C15 C16 SINGLE n 1.347 0.0200 1.347 0.0200 +OBL C14 N23 SINGLE n 1.357 0.0200 1.357 0.0200 +OBL C16 C17 SINGLE n 1.524 0.0126 1.524 0.0126 +OBL C17 C55 SINGLE n 1.543 0.0100 1.543 0.0100 +OBL C17 C18 SINGLE n 1.562 0.0100 1.562 0.0100 +OBL C11 N23 DOUBLE n 1.357 0.0200 1.357 0.0200 +OBL C10 C11 SINGLE n 1.369 0.0200 1.369 0.0200 +OBL C16 N24 DOUBLE n 1.294 0.0168 1.294 0.0168 +OBL C49 C50 SINGLE n 1.515 0.0100 1.515 0.0100 +OBL C50 N52 SINGLE n 1.325 0.0100 1.325 0.0100 +OBL C55 C56 SINGLE n 1.533 0.0100 1.533 0.0100 +OBL C9 C10 DOUBLE n 1.369 0.0200 1.369 0.0200 +OBL C19 N24 SINGLE n 1.473 0.0164 1.473 0.0164 +OBL C38 N40 SINGLE n 1.329 0.0100 1.329 0.0100 +OBL C61 N62 SINGLE n 1.329 0.0100 1.329 0.0100 +OBL C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 +OBL C37 C38 SINGLE n 1.516 0.0100 1.516 0.0100 +OBL C7 C37 SINGLE n 1.562 0.0100 1.562 0.0100 +OBL C38 O39 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C18 C60 SINGLE n 1.540 0.0100 1.540 0.0100 +OBL C18 C19 SINGLE n 1.533 0.0142 1.533 0.0142 +OBL C60 C61 SINGLE n 1.520 0.0100 1.520 0.0100 +OBL C56 C57 SINGLE n 1.510 0.0100 1.510 0.0100 +OBL C57 N59 SINGLE n 1.338 0.0100 1.338 0.0100 +OBL C1 C19 SINGLE n 1.525 0.0100 1.525 0.0100 +OBL C9 N22 SINGLE n 1.355 0.0191 1.355 0.0191 +OBL C8 C9 SINGLE n 1.518 0.0114 1.518 0.0114 +OBL N59 C1P SINGLE n 1.457 0.0150 1.457 0.0150 +OBL C1P C2P SINGLE n 1.506 0.0200 1.506 0.0200 +OBL C27 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +OBL C61 O63 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C6 N22 DOUBLE n 1.357 0.0200 1.357 0.0200 +OBL C26 C27 SINGLE n 1.514 0.0112 1.514 0.0112 +OBL C2 C26 SINGLE n 1.558 0.0100 1.558 0.0100 +OBL C7 C8 SINGLE n 1.555 0.0100 1.555 0.0100 +OBL C8 C41 SINGLE n 1.544 0.0100 1.544 0.0100 +OBL C6 C7 SINGLE n 1.524 0.0126 1.524 0.0126 +OBL C7 C36 SINGLE n 1.535 0.0100 1.535 0.0100 +OBL C5 C6 SINGLE n 1.347 0.0200 1.347 0.0200 +OBL C1 N21 SINGLE n 1.482 0.0104 1.482 0.0104 +OBL C4 N21 SINGLE n 1.294 0.0168 1.294 0.0168 +OBL C27 O28 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C2 C1 SINGLE n 1.560 0.0175 1.560 0.0175 +OBL C1 C20 SINGLE n 1.517 0.0100 1.517 0.0100 +OBL C2P O3 SINGLE n 1.421 0.0188 1.421 0.0188 +OBL C5R O8R SINGLE n 1.418 0.0110 1.418 0.0110 +OBL C4 C5 DOUBLE n 1.347 0.0200 1.347 0.0200 +OBL C5 C35 SINGLE n 1.518 0.0100 1.518 0.0100 +OBL C4 C3 SINGLE n 1.518 0.0114 1.518 0.0114 +OBL C2 C3 SINGLE n 1.563 0.0100 1.563 0.0100 +OBL C2 C25 SINGLE n 1.530 0.0100 1.530 0.0100 +OBL O3 P SINGLE n 1.600 0.0131 1.600 0.0131 +OBL C41 C42 SINGLE n 1.533 0.0100 1.533 0.0100 +OBL C42 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +OBL C3 C30 SINGLE n 1.550 0.0100 1.550 0.0100 +OBL C4R C5R SINGLE n 1.511 0.0100 1.511 0.0100 +OBL C43 O44 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C43 N45 SINGLE n 1.325 0.0100 1.325 0.0100 +OBL O5 P DOUBLE n 1.491 0.0100 1.491 0.0100 +OBL O4 P SINGLE n 1.491 0.0100 1.491 0.0100 +OBL P O2 SINGLE n 1.607 0.0100 1.607 0.0100 +OBL C3R C4R SINGLE n 1.527 0.0114 1.527 0.0114 +OBL O6R C4R SINGLE n 1.444 0.0100 1.444 0.0100 +OBL C30 C31 SINGLE n 1.533 0.0100 1.533 0.0100 +OBL O2 C3R SINGLE n 1.421 0.0119 1.421 0.0119 +OBL C3R C2R SINGLE n 1.531 0.0118 1.531 0.0118 +OBL C1R O6R SINGLE n 1.428 0.0100 1.428 0.0100 +OBL C31 C32 SINGLE n 1.515 0.0100 1.515 0.0100 +OBL C2R C1R SINGLE n 1.519 0.0100 1.519 0.0100 +OBL C2R O7R SINGLE n 1.412 0.0100 1.412 0.0100 +OBL N1B C2B SINGLE y 1.352 0.0114 1.352 0.0114 +OBL C2B N3B DOUBLE y 1.311 0.0100 1.311 0.0100 +OBL C1R N1B SINGLE n 1.452 0.0111 1.452 0.0111 +OBL C32 O34 DOUBLE n 1.236 0.0100 1.236 0.0100 +OBL C32 N33 SINGLE n 1.325 0.0100 1.325 0.0100 +OBL N1B C8B SINGLE y 1.380 0.0127 1.380 0.0127 +OBL N3B C9B SINGLE y 1.391 0.0100 1.391 0.0100 +OBL C8B C9B DOUBLE y 1.403 0.0100 1.403 0.0100 +OBL C8B C7B SINGLE y 1.392 0.0100 1.392 0.0100 +OBL C9B C4B SINGLE y 1.397 0.0100 1.397 0.0100 +OBL C6B C7B DOUBLE y 1.375 0.0100 1.375 0.0100 +OBL C4B C5B DOUBLE y 1.384 0.0115 1.384 0.0115 +OBL C5B C6B SINGLE y 1.405 0.0144 1.405 0.0144 +OBL C5B O5M SINGLE n 1.375 0.0100 1.375 0.0100 +OBL C5M O5M SINGLE n 1.424 0.0142 1.424 0.0142 +OBL C8 H1 SINGLE n 1.092 0.0100 0.993 0.0100 +OBL C10 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +OBL C13 H3 SINGLE n 1.092 0.0100 0.993 0.0100 +OBL C18 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +OBL C3 H5 SINGLE n 1.092 0.0100 0.985 0.0144 +OBL C19 H6 SINGLE n 1.092 0.0100 0.988 0.0162 +OBL C26 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +OBL C26 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +OBL C25 H9 SINGLE n 1.092 0.0100 0.974 0.0132 +OBL C25 H10 SINGLE n 1.092 0.0100 0.974 0.0132 +OBL C25 H11 SINGLE n 1.092 0.0100 0.974 0.0132 +OBL C20 H12 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C20 H13 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C20 H14 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL N29 H15 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N29 H16 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C30 H17 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C30 H18 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C31 H19 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL C31 H20 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL N33 H21 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N33 H22 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C35 H23 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C35 H24 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C35 H25 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C36 H26 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C36 H27 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C36 H28 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C37 H29 SINGLE n 1.092 0.0100 0.970 0.0132 +OBL C37 H30 SINGLE n 1.092 0.0100 0.970 0.0132 +OBL N40 H31 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N40 H32 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C41 H33 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C41 H34 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C42 H35 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL C42 H36 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL N45 H37 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N45 H38 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C46 H39 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C46 H40 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C46 H41 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C47 H42 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C47 H43 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C47 H44 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C48 H45 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C48 H46 SINGLE n 1.092 0.0100 0.985 0.0191 +OBL C49 H47 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL C49 H48 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL N52 H49 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N52 H50 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C53 H51 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C53 H52 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C53 H53 SINGLE n 1.092 0.0100 0.970 0.0100 +OBL C54 H54 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C54 H55 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C54 H56 SINGLE n 1.092 0.0100 0.976 0.0200 +OBL C55 H57 SINGLE n 1.092 0.0100 0.978 0.0105 +OBL C55 H58 SINGLE n 1.092 0.0100 0.978 0.0105 +OBL C56 H59 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL C56 H60 SINGLE n 1.092 0.0100 0.968 0.0146 +OBL N59 H61 SINGLE n 1.013 0.0120 0.874 0.0200 +OBL C60 H62 SINGLE n 1.092 0.0100 0.975 0.0153 +OBL C60 H63 SINGLE n 1.092 0.0100 0.975 0.0153 +OBL N62 H64 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL N62 H65 SINGLE n 1.013 0.0120 0.887 0.0200 +OBL C1P H66 SINGLE n 1.092 0.0100 0.979 0.0175 +OBL C1P H67 SINGLE n 1.092 0.0100 0.979 0.0175 +OBL C2P H68 SINGLE n 1.092 0.0100 0.984 0.0151 +OBL C2P H69 SINGLE n 1.092 0.0100 0.984 0.0151 +OBL C3R H71 SINGLE n 1.092 0.0100 0.986 0.0150 +OBL C2R H72 SINGLE n 1.092 0.0100 0.991 0.0200 +OBL O7R H73 SINGLE n 0.972 0.0180 0.839 0.0200 +OBL C1R H74 SINGLE n 1.092 0.0100 0.994 0.0114 +OBL C4R H75 SINGLE n 1.092 0.0100 0.990 0.0200 +OBL C5R H76 SINGLE n 1.092 0.0100 0.979 0.0200 +OBL C5R H77 SINGLE n 1.092 0.0100 0.979 0.0200 +OBL O8R H78 SINGLE n 0.972 0.0180 0.846 0.0200 +OBL C2B H79 SINGLE n 1.085 0.0150 0.939 0.0149 +OBL C4B H80 SINGLE n 1.085 0.0150 0.948 0.0200 +OBL C6B H81 SINGLE n 1.085 0.0150 0.941 0.0192 +OBL C7B H82 SINGLE n 1.085 0.0150 0.941 0.0169 +OBL C5M H83 SINGLE n 1.092 0.0100 0.971 0.0159 +OBL C5M H84 SINGLE n 1.092 0.0100 0.971 0.0159 +OBL C5M H85 SINGLE n 1.092 0.0100 0.971 0.0159 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OBL N21 C4 C5 123.194 3.00 +OBL N21 C4 C3 112.289 2.95 +OBL C5 C4 C3 124.518 3.00 +OBL C6 C5 C4 122.150 3.00 +OBL C6 C5 C35 118.925 1.50 +OBL C4 C5 C35 118.925 1.50 +OBL N22 C6 C7 112.181 1.50 +OBL N22 C6 C5 123.098 1.50 +OBL C7 C6 C5 124.721 3.00 +OBL C37 C7 C8 106.147 3.00 +OBL C37 C7 C6 111.549 3.00 +OBL C37 C7 C36 110.778 1.50 +OBL C8 C7 C6 103.889 3.00 +OBL C8 C7 C36 111.605 1.50 +OBL C6 C7 C36 110.864 1.70 +OBL C9 C8 C7 103.889 3.00 +OBL C9 C8 C41 111.549 3.00 +OBL C9 C8 H1 111.033 3.00 +OBL C7 C8 C41 114.479 1.67 +OBL C7 C8 H1 110.439 1.50 +OBL C41 C8 H1 109.515 1.50 +OBL C10 C9 N22 123.425 3.00 +OBL C10 C9 C8 123.392 3.00 +OBL N22 C9 C8 113.183 1.78 +OBL C11 C10 C9 124.283 3.00 +OBL C11 C10 H2 117.859 2.75 +OBL C9 C10 H2 117.859 2.75 +OBL C12 C11 N23 113.814 1.50 +OBL C12 C11 C10 122.652 2.57 +OBL N23 C11 C10 123.534 3.00 +OBL C46 C12 C13 112.404 3.00 +OBL C46 C12 C11 110.864 1.70 +OBL C46 C12 C47 109.315 1.50 +OBL C13 C12 C11 103.889 3.00 +OBL C13 C12 C47 112.404 3.00 +OBL C11 C12 C47 110.864 1.70 +OBL C48 C13 C12 115.886 3.00 +OBL C48 C13 C14 111.549 3.00 +OBL C48 C13 H3 109.515 1.50 +OBL C12 C13 C14 103.889 3.00 +OBL C12 C13 H3 110.273 1.50 +OBL C14 C13 H3 111.033 3.00 +OBL C13 C14 C15 124.895 3.00 +OBL C13 C14 N23 111.833 1.78 +OBL C15 C14 N23 123.272 1.50 +OBL C53 C15 C14 118.925 1.50 +OBL C53 C15 C16 118.925 1.50 +OBL C14 C15 C16 122.150 3.00 +OBL C15 C16 C17 124.518 3.00 +OBL C15 C16 N24 123.194 3.00 +OBL C17 C16 N24 112.289 2.95 +OBL C54 C17 C16 110.864 1.70 +OBL C54 C17 C55 109.774 1.50 +OBL C54 C17 C18 111.996 1.50 +OBL C16 C17 C55 111.549 3.00 +OBL C16 C17 C18 103.889 3.00 +OBL C55 C17 C18 110.822 1.50 +OBL C17 C18 C60 115.816 1.50 +OBL C17 C18 C19 104.595 3.00 +OBL C17 C18 H4 107.985 1.50 +OBL C60 C18 C19 114.226 3.00 +OBL C60 C18 H4 108.011 1.50 +OBL C19 C18 H4 107.700 2.40 +OBL C26 C2 C1 113.530 3.00 +OBL C26 C2 C3 107.144 1.50 +OBL C26 C2 C25 110.191 1.50 +OBL C1 C2 C3 104.595 3.00 +OBL C1 C2 C25 113.530 3.00 +OBL C3 C2 C25 114.132 1.50 +OBL C19 C1 N21 108.813 3.00 +OBL C19 C1 C2 114.334 3.00 +OBL C19 C1 C20 111.229 3.00 +OBL N21 C1 C2 104.755 3.00 +OBL N21 C1 C20 110.055 3.00 +OBL C2 C1 C20 113.530 3.00 +OBL C4 C3 C2 103.889 3.00 +OBL C4 C3 C30 111.549 3.00 +OBL C4 C3 H5 111.033 3.00 +OBL C2 C3 C30 118.950 1.50 +OBL C2 C3 H5 108.277 1.50 +OBL C30 C3 H5 109.515 1.50 +OBL N24 C19 C18 104.755 3.00 +OBL N24 C19 C1 108.813 3.00 +OBL N24 C19 H6 110.121 1.50 +OBL C18 C19 C1 114.334 3.00 +OBL C18 C19 H6 110.152 2.22 +OBL C1 C19 H6 108.123 1.50 +OBL C27 C26 C2 115.051 1.50 +OBL C27 C26 H7 108.462 1.50 +OBL C27 C26 H8 108.462 1.50 +OBL C2 C26 H7 108.507 1.50 +OBL C2 C26 H8 108.507 1.50 +OBL H7 C26 H8 107.490 1.50 +OBL C2 C25 H9 109.469 1.50 +OBL C2 C25 H10 109.469 1.50 +OBL C2 C25 H11 109.469 1.50 +OBL H9 C25 H10 109.332 1.58 +OBL H9 C25 H11 109.332 1.58 +OBL H10 C25 H11 109.332 1.58 +OBL C1 C20 H12 109.484 1.50 +OBL C1 C20 H13 109.484 1.50 +OBL C1 C20 H14 109.484 1.50 +OBL H12 C20 H13 109.496 2.13 +OBL H12 C20 H14 109.496 2.13 +OBL H13 C20 H14 109.496 2.13 +OBL C1 N21 C4 108.128 3.00 +OBL C9 N22 C6 108.742 1.50 +OBL C14 N23 C11 108.742 1.50 +OBL C16 N24 C19 108.128 3.00 +OBL N29 C27 C26 116.762 3.00 +OBL N29 C27 O28 122.063 1.50 +OBL C26 C27 O28 121.175 2.80 +OBL C27 N29 H15 119.975 1.50 +OBL C27 N29 H16 119.975 1.50 +OBL H15 N29 H16 120.050 3.00 +OBL C3 C30 C31 114.209 3.00 +OBL C3 C30 H17 108.813 1.50 +OBL C3 C30 H18 108.813 1.50 +OBL C31 C30 H17 108.703 1.50 +OBL C31 C30 H18 108.703 1.50 +OBL H17 C30 H18 107.711 1.50 +OBL C30 C31 C32 113.468 3.00 +OBL C30 C31 H19 108.869 1.50 +OBL C30 C31 H20 108.869 1.50 +OBL C32 C31 H19 108.867 1.50 +OBL C32 C31 H20 108.867 1.50 +OBL H19 C31 H20 107.930 1.50 +OBL C31 C32 O34 120.409 1.50 +OBL C31 C32 N33 117.063 2.62 +OBL O34 C32 N33 122.527 1.50 +OBL C32 N33 H21 119.917 2.87 +OBL C32 N33 H22 119.917 2.87 +OBL H21 N33 H22 120.165 3.00 +OBL C5 C35 H23 109.470 1.50 +OBL C5 C35 H24 109.470 1.50 +OBL C5 C35 H25 109.470 1.50 +OBL H23 C35 H24 109.470 1.50 +OBL H23 C35 H25 109.470 1.50 +OBL H24 C35 H25 109.470 1.50 +OBL C7 C36 H26 109.463 1.50 +OBL C7 C36 H27 109.463 1.50 +OBL C7 C36 H28 109.463 1.50 +OBL H26 C36 H27 109.332 1.58 +OBL H26 C36 H28 109.332 1.58 +OBL H27 C36 H28 109.332 1.58 +OBL C38 C37 C7 115.438 2.39 +OBL C38 C37 H29 108.462 1.50 +OBL C38 C37 H30 108.462 1.50 +OBL C7 C37 H29 108.418 1.50 +OBL C7 C37 H30 108.418 1.50 +OBL H29 C37 H30 107.490 1.50 +OBL N40 C38 C37 116.762 3.00 +OBL N40 C38 O39 122.063 1.50 +OBL C37 C38 O39 121.175 2.80 +OBL C38 N40 H31 119.975 1.50 +OBL C38 N40 H32 119.975 1.50 +OBL H31 N40 H32 120.050 3.00 +OBL C8 C41 C42 114.209 3.00 +OBL C8 C41 H33 108.813 1.50 +OBL C8 C41 H34 108.813 1.50 +OBL C42 C41 H33 108.703 1.50 +OBL C42 C41 H34 108.703 1.50 +OBL H33 C41 H34 107.711 1.50 +OBL C41 C42 C43 113.468 3.00 +OBL C41 C42 H35 108.869 1.50 +OBL C41 C42 H36 108.869 1.50 +OBL C43 C42 H35 108.867 1.50 +OBL C43 C42 H36 108.867 1.50 +OBL H35 C42 H36 107.930 1.50 +OBL C42 C43 O44 120.409 1.50 +OBL C42 C43 N45 117.063 2.62 +OBL O44 C43 N45 122.527 1.50 +OBL C43 N45 H37 119.917 2.87 +OBL C43 N45 H38 119.917 2.87 +OBL H37 N45 H38 120.165 3.00 +OBL C12 C46 H39 109.464 1.50 +OBL C12 C46 H40 109.464 1.50 +OBL C12 C46 H41 109.464 1.50 +OBL H39 C46 H40 109.332 1.58 +OBL H39 C46 H41 109.332 1.58 +OBL H40 C46 H41 109.332 1.58 +OBL C12 C47 H42 109.464 1.50 +OBL C12 C47 H43 109.464 1.50 +OBL C12 C47 H44 109.464 1.50 +OBL H42 C47 H43 109.332 1.58 +OBL H42 C47 H44 109.332 1.58 +OBL H43 C47 H44 109.332 1.58 +OBL C13 C48 C49 114.209 3.00 +OBL C13 C48 H45 108.813 1.50 +OBL C13 C48 H46 108.813 1.50 +OBL C49 C48 H45 108.703 1.50 +OBL C49 C48 H46 108.703 1.50 +OBL H45 C48 H46 107.711 1.50 +OBL C48 C49 C50 113.468 3.00 +OBL C48 C49 H47 108.869 1.50 +OBL C48 C49 H48 108.869 1.50 +OBL C50 C49 H47 108.867 1.50 +OBL C50 C49 H48 108.867 1.50 +OBL H47 C49 H48 107.930 1.50 +OBL O51 C50 C49 120.409 1.50 +OBL O51 C50 N52 122.527 1.50 +OBL C49 C50 N52 117.063 2.62 +OBL C50 N52 H49 119.917 2.87 +OBL C50 N52 H50 119.917 2.87 +OBL H49 N52 H50 120.165 3.00 +OBL C15 C53 H51 109.470 1.50 +OBL C15 C53 H52 109.470 1.50 +OBL C15 C53 H53 109.470 1.50 +OBL H51 C53 H52 109.470 1.50 +OBL H51 C53 H53 109.470 1.50 +OBL H52 C53 H53 109.470 1.50 +OBL C17 C54 H54 109.463 1.50 +OBL C17 C54 H55 109.463 1.50 +OBL C17 C54 H56 109.463 1.50 +OBL H54 C54 H55 109.332 1.58 +OBL H54 C54 H56 109.332 1.58 +OBL H55 C54 H56 109.332 1.58 +OBL C17 C55 C56 115.629 1.50 +OBL C17 C55 H57 108.531 1.50 +OBL C17 C55 H58 108.531 1.50 +OBL C56 C55 H57 108.376 1.50 +OBL C56 C55 H58 108.376 1.50 +OBL H57 C55 H58 107.571 1.50 +OBL C55 C56 C57 113.194 3.00 +OBL C55 C56 H59 109.494 1.50 +OBL C55 C56 H60 109.494 1.50 +OBL C57 C56 H59 109.407 1.50 +OBL C57 C56 H60 109.407 1.50 +OBL H59 C56 H60 107.930 1.50 +OBL O58 C57 C56 121.526 2.07 +OBL O58 C57 N59 122.032 1.50 +OBL C56 C57 N59 116.443 2.17 +OBL C57 N59 C1P 123.268 1.50 +OBL C57 N59 H61 118.444 3.00 +OBL C1P N59 H61 118.287 3.00 +OBL C18 C60 C61 112.782 3.00 +OBL C18 C60 H62 108.983 1.50 +OBL C18 C60 H63 108.983 1.50 +OBL C61 C60 H62 108.950 1.50 +OBL C61 C60 H63 108.950 1.50 +OBL H62 C60 H63 107.658 1.50 +OBL N62 C61 C60 116.858 1.50 +OBL N62 C61 O63 122.364 1.50 +OBL C60 C61 O63 120.779 1.50 +OBL C61 N62 H64 119.975 1.50 +OBL C61 N62 H65 119.975 1.50 +OBL H64 N62 H65 120.050 3.00 +OBL N59 C1P C2P 112.176 2.30 +OBL N59 C1P H66 108.581 1.50 +OBL N59 C1P H67 108.581 1.50 +OBL C2P C1P H66 109.243 1.50 +OBL C2P C1P H67 109.243 1.50 +OBL H66 C1P H67 108.339 3.00 +OBL C1P C2P O3 109.479 3.00 +OBL C1P C2P H68 109.671 2.16 +OBL C1P C2P H69 109.671 2.16 +OBL O3 C2P H68 109.451 1.50 +OBL O3 C2P H69 109.451 1.50 +OBL H68 C2P H69 108.575 3.00 +OBL C2P O3 P 119.008 2.40 +OBL O3 P O5 108.008 3.00 +OBL O3 P O4 108.008 3.00 +OBL O3 P O2 100.661 3.00 +OBL O5 P O4 118.304 1.50 +OBL O5 P O2 109.493 3.00 +OBL O4 P O2 109.493 3.00 +OBL P O2 C3R 121.082 1.50 +OBL C4R C3R O2 109.279 2.42 +OBL C4R C3R C2R 102.511 1.50 +OBL C4R C3R H71 110.726 2.46 +OBL O2 C3R C2R 111.755 2.80 +OBL O2 C3R H71 110.576 1.50 +OBL C2R C3R H71 110.368 2.92 +OBL C3R C2R C1R 101.348 1.50 +OBL C3R C2R O7R 112.059 3.00 +OBL C3R C2R H72 110.368 2.92 +OBL C1R C2R O7R 110.814 3.00 +OBL C1R C2R H72 110.342 1.91 +OBL O7R C2R H72 110.904 1.50 +OBL C2R O7R H73 109.217 3.00 +OBL O6R C1R C2R 106.114 1.65 +OBL O6R C1R N1B 108.593 1.50 +OBL O6R C1R H74 109.833 2.53 +OBL C2R C1R N1B 113.836 2.21 +OBL C2R C1R H74 109.222 1.50 +OBL N1B C1R H74 109.130 1.50 +OBL C4R O6R C1R 109.502 2.85 +OBL C5R C4R C3R 114.817 2.32 +OBL C5R C4R O6R 109.116 1.52 +OBL C5R C4R H75 108.980 1.50 +OBL C3R C4R O6R 105.543 1.50 +OBL C3R C4R H75 109.150 1.50 +OBL O6R C4R H75 109.120 1.50 +OBL O8R C5R C4R 111.425 3.00 +OBL O8R C5R H76 109.289 1.50 +OBL O8R C5R H77 109.289 1.50 +OBL C4R C5R H76 109.295 2.17 +OBL C4R C5R H77 109.295 2.17 +OBL H76 C5R H77 108.243 3.00 +OBL C5R O8R H78 109.004 3.00 +OBL C2B N1B C1R 126.845 3.00 +OBL C2B N1B C8B 106.414 1.50 +OBL C1R N1B C8B 126.742 3.00 +OBL N1B C8B C9B 106.420 1.50 +OBL N1B C8B C7B 132.098 1.74 +OBL C9B C8B C7B 121.482 1.50 +OBL N1B C2B N3B 112.636 1.50 +OBL N1B C2B H79 122.941 3.00 +OBL N3B C2B H79 124.423 1.50 +OBL C2B N3B C9B 105.259 1.50 +OBL N3B C9B C8B 109.271 3.00 +OBL N3B C9B C4B 130.558 3.00 +OBL C8B C9B C4B 120.171 1.50 +OBL C9B C4B C5B 117.844 1.50 +OBL C9B C4B H80 120.934 1.50 +OBL C5B C4B H80 121.222 1.50 +OBL C4B C5B C6B 121.494 1.50 +OBL C4B C5B O5M 122.328 3.00 +OBL C6B C5B O5M 116.184 3.00 +OBL C7B C6B C5B 121.040 1.50 +OBL C7B C6B H81 119.548 1.50 +OBL C5B C6B H81 119.413 1.50 +OBL C8B C7B C6B 117.963 1.50 +OBL C8B C7B H82 121.319 1.50 +OBL C6B C7B H82 120.718 1.50 +OBL O5M C5M H83 109.437 1.50 +OBL O5M C5M H84 109.437 1.50 +OBL O5M C5M H85 109.437 1.50 +OBL H83 C5M H84 109.501 1.55 +OBL H83 C5M H85 109.501 1.55 +OBL H84 C5M H85 109.501 1.55 +OBL C5B O5M C5M 117.328 1.50 +OBL N23 CO N24 90.065 6.121 +OBL N23 CO N21 180.0 9.02 +OBL N23 CO N22 90.065 6.121 +OBL N24 CO N21 90.065 6.121 +OBL N24 CO N22 180.0 9.02 +OBL N21 CO N22 90.065 6.121 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OBL sp2_sp2_81 C3 C4 C5 C6 180.000 5.0 2 +OBL sp2_sp2_84 N21 C4 C5 C35 180.000 5.0 2 +OBL sp2_sp3_89 C5 C4 C3 C30 -60.000 20.0 6 +OBL sp2_sp2_3 C3 C4 N21 C1 0.000 5.0 1 +OBL sp2_sp2_37 C13 C14 C15 C16 180.000 5.0 2 +OBL sp2_sp2_40 N23 C14 C15 C53 180.000 5.0 2 +OBL sp2_sp2_1 C13 C14 N23 C11 0.000 5.0 1 +OBL sp2_sp2_41 C14 C15 C16 C17 180.000 5.0 2 +OBL sp2_sp2_44 C53 C15 C16 N24 180.000 5.0 2 +OBL sp2_sp3_31 C14 C15 C53 H51 0.000 20.0 6 +OBL sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 +OBL sp2_sp2_51 C17 C16 N24 C19 0.000 5.0 1 +OBL sp3_sp3_14 C54 C17 C18 C60 -60.000 10.0 3 +OBL sp3_sp3_100 C55 C17 C54 H54 60.000 10.0 3 +OBL sp3_sp3_124 C54 C17 C55 C56 180.000 10.0 3 +OBL sp3_sp3_22 C60 C18 C19 N24 -60.000 10.0 3 +OBL sp3_sp3_151 C17 C18 C60 C61 180.000 10.0 3 +OBL sp3_sp3_35 C20 C1 C2 C26 -60.000 10.0 3 +OBL sp3_sp3_41 C26 C2 C3 C30 -60.000 10.0 3 +OBL sp3_sp3_184 C25 C2 C26 C27 -60.000 10.0 3 +OBL sp3_sp3_220 C26 C2 C25 H9 180.000 10.0 3 +OBL sp3_sp3_166 C20 C1 C19 N24 -60.000 10.0 3 +OBL sp3_sp3_205 C19 C1 C20 H12 180.000 10.0 3 +OBL sp2_sp3_24 C4 N21 C1 C20 -120.000 20.0 6 +OBL sp3_sp3_241 C4 C3 C30 C31 180.000 10.0 3 +OBL sp2_sp3_19 C16 N24 C19 C18 0.000 20.0 6 +OBL sp2_sp3_68 N29 C27 C26 C2 120.000 20.0 6 +OBL sp2_sp2_77 C35 C5 C6 C7 180.000 5.0 2 +OBL sp2_sp2_80 C4 C5 C6 N22 180.000 5.0 2 +OBL sp2_sp3_79 C6 C5 C35 H23 0.000 20.0 6 +OBL sp2_sp2_73 C26 C27 N29 H15 180.000 5.0 2 +OBL sp2_sp2_76 O28 C27 N29 H16 180.000 5.0 2 +OBL sp3_sp3_262 C3 C30 C31 C32 180.000 10.0 3 +OBL sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 +OBL sp2_sp3_77 C5 C6 C7 C37 -60.000 20.0 6 +OBL sp2_sp3_98 O34 C32 C31 C30 120.000 20.0 6 +OBL sp2_sp2_89 C31 C32 N33 H21 180.000 5.0 2 +OBL sp2_sp2_92 O34 C32 N33 H22 180.000 5.0 2 +OBL sp2_sp3_44 N40 C38 C37 C7 120.000 20.0 6 +OBL sp2_sp2_61 C37 C38 N40 H31 180.000 5.0 2 +OBL sp2_sp2_64 O39 C38 N40 H32 180.000 5.0 2 +OBL sp3_sp3_196 H26 C36 C7 C37 180.000 10.0 3 +OBL sp3_sp3_144 C38 C37 C7 C36 60.000 10.0 3 +OBL sp3_sp3_74 C37 C7 C8 C41 -60.000 10.0 3 +OBL sp3_sp3_232 C8 C41 C42 C43 180.000 10.0 3 +OBL sp2_sp3_92 O44 C43 C42 C41 120.000 20.0 6 +OBL sp2_sp2_85 C42 C43 N45 H37 180.000 5.0 2 +OBL sp2_sp2_88 O44 C43 N45 H38 180.000 5.0 2 +OBL sp3_sp3_106 C13 C48 C49 C50 180.000 10.0 3 +OBL sp2_sp3_38 O51 C50 C49 C48 120.000 20.0 6 +OBL sp2_sp2_53 C49 C50 N52 H49 180.000 5.0 2 +OBL sp2_sp2_56 O51 C50 N52 H50 180.000 5.0 2 +OBL sp3_sp3_187 C42 C41 C8 C9 180.000 10.0 3 +OBL sp2_sp3_29 C10 C9 C8 C41 -60.000 20.0 6 +OBL sp3_sp3_133 C17 C55 C56 C57 180.000 10.0 3 +OBL sp2_sp3_56 O58 C57 C56 C55 120.000 20.0 6 +OBL sp2_sp2_69 C56 C57 N59 C1P 180.000 5.0 2 +OBL sp2_sp2_72 O58 C57 N59 H61 180.000 5.0 2 +OBL sp2_sp3_62 C57 N59 C1P C2P 120.000 20.0 6 +OBL sp2_sp3_50 N62 C61 C60 C18 120.000 20.0 6 +OBL sp2_sp2_35 C8 C9 N22 C6 0.000 5.0 1 +OBL sp2_sp2_57 C11 C10 C9 C8 180.000 5.0 2 +OBL sp2_sp2_60 H2 C10 C9 N22 180.000 5.0 2 +OBL sp2_sp2_65 C60 C61 N62 H64 180.000 5.0 2 +OBL sp2_sp2_68 O63 C61 N62 H65 180.000 5.0 2 +OBL sp3_sp3_169 N59 C1P C2P O3 180.000 10.0 3 +OBL sp3_sp3_214 C1P C2P O3 P 180.000 10.0 3 +OBL sp3_sp3_231 C2P O3 P O5 60.000 10.0 3 +OBL sp3_sp3_260 C3R O2 P O3 -60.000 10.0 3 +OBL sp3_sp3_271 C4R C3R O2 P 180.000 10.0 3 +OBL sp2_sp2_47 C9 C10 C11 C12 180.000 5.0 2 +OBL sp2_sp2_50 H2 C10 C11 N23 180.000 5.0 2 +OBL sp3_sp3_278 O7R C2R C3R O2 180.000 10.0 3 +OBL sp3_sp3_50 O2 C3R C4R C5R 60.000 10.0 3 +OBL sp3_sp3_283 C3R C2R O7R H73 180.000 10.0 3 +OBL sp3_sp3_62 O6R C1R C2R O7R 60.000 10.0 3 +OBL sp3_sp3_58 C2R C1R O6R C4R 60.000 10.0 3 +OBL sp2_sp3_103 C2B N1B C1R O6R 150.000 20.0 6 +OBL sp3_sp3_56 C5R C4R O6R C1R 180.000 10.0 3 +OBL sp3_sp3_250 C3R C4R C5R O8R 180.000 10.0 3 +OBL sp3_sp3_217 C4R C5R O8R H78 180.000 10.0 3 +OBL const_93 C9B C8B N1B C2B 0.000 0.0 1 +OBL const_96 C7B C8B N1B C1R 0.000 0.0 1 +OBL const_sp2_sp2_5 N3B C2B N1B C8B 0.000 0.0 1 +OBL const_sp2_sp2_8 H79 C2B N1B C1R 0.000 0.0 1 +OBL const_13 N1B C8B C9B N3B 0.000 0.0 1 +OBL const_16 C7B C8B C9B C4B 0.000 0.0 1 +OBL const_97 C6B C7B C8B C9B 0.000 0.0 1 +OBL const_100 H82 C7B C8B N1B 0.000 0.0 1 +OBL sp2_sp2_45 C12 C11 N23 C14 0.000 5.0 1 +OBL sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +OBL const_sp2_sp2_9 N1B C2B N3B C9B 0.000 0.0 1 +OBL const_11 C8B C9B N3B C2B 0.000 0.0 1 +OBL const_17 C5B C4B C9B C8B 0.000 0.0 1 +OBL const_20 H80 C4B C9B N3B 0.000 0.0 1 +OBL const_21 C9B C4B C5B C6B 0.000 0.0 1 +OBL const_24 H80 C4B C5B O5M 0.000 0.0 1 +OBL const_25 C4B C5B C6B C7B 0.000 0.0 1 +OBL const_28 O5M C5B C6B H81 0.000 0.0 1 +OBL sp2_sp2_101 C4B C5B O5M C5M 180.000 5.0 2 +OBL const_29 C5B C6B C7B C8B 0.000 0.0 1 +OBL const_32 H81 C6B C7B H82 0.000 0.0 1 +OBL sp3_sp3_287 H83 C5M O5M C5B -60.000 20.0 3 +OBL sp3_sp3_85 C47 C12 C46 H39 -60.000 10.0 3 +OBL sp3_sp3_121 C46 C12 C47 H42 -60.000 10.0 3 +OBL sp3_sp3_5 C46 C12 C13 C48 -60.000 10.0 3 +OBL sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +OBL sp3_sp3_88 C12 C13 C48 C49 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OBL chir_1 C7 C6 C8 C37 positive +OBL chir_2 C8 C9 C7 C41 positive +OBL chir_3 C13 C14 C12 C48 positive +OBL chir_4 C17 C16 C18 C55 negative +OBL chir_5 C18 C19 C17 C60 negative +OBL chir_6 C2 C1 C3 C26 positive +OBL chir_7 C1 N21 C19 C2 negative +OBL chir_8 C3 C4 C2 C30 positive +OBL chir_9 C19 N24 C1 C18 negative +OBL chir_10 P O2 O3 O4 both +OBL chir_11 C3R O2 C4R C2R positive +OBL chir_12 C2R O7R C1R C3R negative +OBL chir_13 C1R O6R N1B C2R positive +OBL chir_14 C4R O6R C3R C5R negative +OBL chir_15 C12 C11 C13 C46 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OBL plan-1 C1R 0.020 +OBL plan-1 C2B 0.020 +OBL plan-1 C4B 0.020 +OBL plan-1 C7B 0.020 +OBL plan-1 C8B 0.020 +OBL plan-1 C9B 0.020 +OBL plan-1 H79 0.020 +OBL plan-1 N1B 0.020 +OBL plan-1 N3B 0.020 +OBL plan-2 C4B 0.020 +OBL plan-2 C5B 0.020 +OBL plan-2 C6B 0.020 +OBL plan-2 C7B 0.020 +OBL plan-2 C8B 0.020 +OBL plan-2 C9B 0.020 +OBL plan-2 H80 0.020 +OBL plan-2 H81 0.020 +OBL plan-2 H82 0.020 +OBL plan-2 N1B 0.020 +OBL plan-2 N3B 0.020 +OBL plan-2 O5M 0.020 +OBL plan-3 C3 0.020 +OBL plan-3 C4 0.020 +OBL plan-3 C5 0.020 +OBL plan-3 N21 0.020 +OBL plan-4 C35 0.020 +OBL plan-4 C4 0.020 +OBL plan-4 C5 0.020 +OBL plan-4 C6 0.020 +OBL plan-5 C5 0.020 +OBL plan-5 C6 0.020 +OBL plan-5 C7 0.020 +OBL plan-5 N22 0.020 +OBL plan-6 C10 0.020 +OBL plan-6 C8 0.020 +OBL plan-6 C9 0.020 +OBL plan-6 N22 0.020 +OBL plan-7 C10 0.020 +OBL plan-7 C11 0.020 +OBL plan-7 C9 0.020 +OBL plan-7 H2 0.020 +OBL plan-8 C10 0.020 +OBL plan-8 C11 0.020 +OBL plan-8 C12 0.020 +OBL plan-8 N23 0.020 +OBL plan-9 C13 0.020 +OBL plan-9 C14 0.020 +OBL plan-9 C15 0.020 +OBL plan-9 N23 0.020 +OBL plan-10 C14 0.020 +OBL plan-10 C15 0.020 +OBL plan-10 C16 0.020 +OBL plan-10 C53 0.020 +OBL plan-11 C15 0.020 +OBL plan-11 C16 0.020 +OBL plan-11 C17 0.020 +OBL plan-11 N24 0.020 +OBL plan-12 C26 0.020 +OBL plan-12 C27 0.020 +OBL plan-12 N29 0.020 +OBL plan-12 O28 0.020 +OBL plan-13 C27 0.020 +OBL plan-13 H15 0.020 +OBL plan-13 H16 0.020 +OBL plan-13 N29 0.020 +OBL plan-14 C31 0.020 +OBL plan-14 C32 0.020 +OBL plan-14 N33 0.020 +OBL plan-14 O34 0.020 +OBL plan-15 C32 0.020 +OBL plan-15 H21 0.020 +OBL plan-15 H22 0.020 +OBL plan-15 N33 0.020 +OBL plan-16 C37 0.020 +OBL plan-16 C38 0.020 +OBL plan-16 N40 0.020 +OBL plan-16 O39 0.020 +OBL plan-17 C38 0.020 +OBL plan-17 H31 0.020 +OBL plan-17 H32 0.020 +OBL plan-17 N40 0.020 +OBL plan-18 C42 0.020 +OBL plan-18 C43 0.020 +OBL plan-18 N45 0.020 +OBL plan-18 O44 0.020 +OBL plan-19 C43 0.020 +OBL plan-19 H37 0.020 +OBL plan-19 H38 0.020 +OBL plan-19 N45 0.020 +OBL plan-20 C49 0.020 +OBL plan-20 C50 0.020 +OBL plan-20 N52 0.020 +OBL plan-20 O51 0.020 +OBL plan-21 C50 0.020 +OBL plan-21 H49 0.020 +OBL plan-21 H50 0.020 +OBL plan-21 N52 0.020 +OBL plan-22 C56 0.020 +OBL plan-22 C57 0.020 +OBL plan-22 N59 0.020 +OBL plan-22 O58 0.020 +OBL plan-23 C1P 0.020 +OBL plan-23 C57 0.020 +OBL plan-23 H61 0.020 +OBL plan-23 N59 0.020 +OBL plan-24 C60 0.020 +OBL plan-24 C61 0.020 +OBL plan-24 N62 0.020 +OBL plan-24 O63 0.020 +OBL plan-25 C61 0.020 +OBL plan-25 H64 0.020 +OBL plan-25 H65 0.020 +OBL plan-25 N62 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OBL ring-1 C4 NO +OBL ring-1 C2 NO +OBL ring-1 C1 NO +OBL ring-1 C3 NO +OBL ring-1 N21 NO +OBL ring-2 C11 NO +OBL ring-2 C12 NO +OBL ring-2 C13 NO +OBL ring-2 C14 NO +OBL ring-2 N23 NO +OBL ring-3 C16 NO +OBL ring-3 C17 NO +OBL ring-3 C18 NO +OBL ring-3 C19 NO +OBL ring-3 N24 NO +OBL ring-4 C6 NO +OBL ring-4 C7 NO +OBL ring-4 C8 NO +OBL ring-4 C9 NO +OBL ring-4 N22 NO +OBL ring-5 C3R NO +OBL ring-5 C2R NO +OBL ring-5 C1R NO +OBL ring-5 O6R NO +OBL ring-5 C4R NO +OBL ring-6 N1B YES +OBL ring-6 C8B YES +OBL ring-6 C2B YES +OBL ring-6 N3B YES +OBL ring-6 C9B YES +OBL ring-7 C8B YES +OBL ring-7 C9B YES +OBL ring-7 C4B YES +OBL ring-7 C5B YES +OBL ring-7 C6B YES +OBL ring-7 C7B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OBL acedrg 289 "dictionary generator" +OBL acedrg_database 12 "data source" +OBL rdkit 2019.09.1 "Chemoinformatics tool" +OBL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OBL servalcat 0.4.62 'optimization tool' diff --git a/o/OBV.cif b/o/OBV.cif new file mode 100644 index 0000000000..f5feae848e --- /dev/null +++ b/o/OBV.cif @@ -0,0 +1,731 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OBV OBV 12,18-DIDECARBOXY-SIROHEME NON-POLYMER 94 56 . + +data_comp_OBV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OBV FE FE FE FE 2.00 -0.089 -18.495 16.877 +OBV O2C O2C O O 0 0.996 -24.474 14.303 +OBV CCC CCC C C 0 0.751 -24.372 15.524 +OBV O1C O1C O OC -1 1.573 -23.960 16.369 +OBV CBC CBC C CH2 0 -0.637 -24.777 16.013 +OBV CAC CAC C CH2 0 -1.715 -23.701 15.903 +OBV C3C C3C C CR5 0 -1.415 -22.419 16.642 +OBV C4C C4C C CR5 0 -0.835 -21.277 16.121 +OBV CHD CHD C C1 0 -0.387 -21.084 14.825 +OBV C2C C2C C CR5 0 -1.662 -22.170 17.956 +OBV CDC CDC C CH3 0 -2.305 -23.124 18.932 +OBV C1C C1C C CR5 0 -1.237 -20.893 18.215 +OBV NC NC N NRD5 -1 -0.700 -20.318 17.092 +OBV ND ND N NRD5 0 0.592 -18.908 15.114 +OBV C1D C1D C CR5 0 0.442 -20.063 14.405 +OBV C2D C2D C CR5 0 1.271 -20.066 13.302 +OBV CAD CAD C CH2 0 1.405 -21.177 12.290 +OBV CBD CBD C CH2 0 0.360 -21.150 11.179 +OBV CCD CCD C C 0 0.441 -22.323 10.206 +OBV O1D O1D O OC -1 1.002 -22.135 9.106 +OBV O2D O2D O O 0 -0.058 -23.413 10.559 +OBV C4D C4D C CR5 0 1.520 -18.187 14.406 +OBV C3D C3D C CR5 0 1.923 -18.873 13.290 +OBV CDD CDD C CH3 0 2.920 -18.416 12.257 +OBV CHC CHC C C1 0 -1.285 -20.199 19.457 +OBV C4B C4B C CR5 0 -0.754 -18.945 19.712 +OBV C3B C3B C CH1 0 -0.402 -18.369 21.083 +OBV CAB CAB C CH2 0 -0.964 -19.039 22.372 +OBV CBB CBB C CH2 0 -0.211 -20.257 22.917 +OBV CCB CCB C C 0 0.565 -20.001 24.198 +OBV O1B O1B O OC -1 1.736 -19.578 24.101 +OBV O2B O2B O O 0 -0.008 -20.226 25.285 +OBV C2B C2B C CT 0 -0.805 -16.872 20.837 +OBV CMB CMB C CH3 0 0.193 -15.930 21.549 +OBV CDB CDB C CH2 0 -2.283 -16.434 21.183 +OBV CEB CEB C C 0 -3.434 -17.130 20.467 +OBV O3B O3B O O 0 -3.958 -18.114 21.031 +OBV O4B O4B O OC -1 -3.793 -16.656 19.368 +OBV C1B C1B C CR5 0 -0.616 -16.824 19.308 +OBV NB NB N NRD5 0 -0.430 -18.057 18.730 +OBV CHB CHB C C1 0 -0.636 -15.671 18.562 +OBV C4A C4A C CR5 0 -0.215 -15.576 17.276 +OBV NA NA N NRD5 -1 0.206 -16.617 16.526 +OBV C1A C1A C CR5 0 1.129 -16.089 15.652 +OBV CHA CHA C C1 0 1.892 -16.875 14.812 +OBV C2A C2A C CT 0 1.203 -14.546 15.689 +OBV CMA CMA C CH3 0 2.476 -14.157 16.475 +OBV CDA CDA C CH2 0 1.271 -13.895 14.247 +OBV CEA CEA C C 0 1.202 -12.377 14.110 +OBV O3A O3A O OC -1 0.102 -11.860 13.822 +OBV O4A O4A O O 0 2.264 -11.733 14.255 +OBV C3A C3A C CH1 0 -0.087 -14.253 16.539 +OBV CAA CAA C CH2 0 -1.465 -13.954 15.878 +OBV CBA CBA C CH2 0 -2.207 -12.759 16.481 +OBV CCA CCA C C 0 -3.526 -12.442 15.802 +OBV O2A O2A O O 0 -4.563 -12.970 16.257 +OBV O1A O1A O OC -1 -3.510 -11.665 14.824 +OBV HBC1 HBC1 H H 0 -0.564 -25.052 16.956 +OBV HBC2 HBC2 H H 0 -0.928 -25.566 15.500 +OBV HAC1 HAC1 H H 0 -2.563 -24.075 16.229 +OBV HAC2 HAC2 H H 0 -1.861 -23.504 14.952 +OBV HHD HHD H H 0 -0.577 -21.760 14.191 +OBV HDC1 HDC1 H H 0 -2.027 -22.914 19.837 +OBV HDC2 HDC2 H H 0 -2.040 -24.035 18.732 +OBV HDC3 HDC3 H H 0 -3.272 -23.050 18.869 +OBV HAD1 HAD1 H H 0 1.344 -22.042 12.752 +OBV HAD2 HAD2 H H 0 2.298 -21.149 11.882 +OBV HBD1 HBD1 H H 0 0.460 -20.312 10.669 +OBV HBD2 HBD2 H H 0 -0.536 -21.142 11.587 +OBV HDD1 HDD1 H H 0 3.013 -17.451 12.285 +OBV HDD2 HDD2 H H 0 2.618 -18.672 11.370 +OBV HDD3 HDD3 H H 0 3.782 -18.827 12.433 +OBV HHC HHC H H 0 -1.652 -20.663 20.190 +OBV H3B H3B H H 0 0.589 -18.445 21.107 +OBV HAB1 HAB1 H H 0 -1.892 -19.312 22.197 +OBV HAB2 HAB2 H H 0 -0.995 -18.358 23.084 +OBV HBB1 HBB1 H H 0 0.416 -20.587 22.236 +OBV HBB2 HBB2 H H 0 -0.858 -20.974 23.087 +OBV HMB1 HMB1 H H 0 0.139 -16.063 22.516 +OBV HMB2 HMB2 H H 0 -0.022 -14.999 21.343 +OBV HMB3 HMB3 H H 0 1.103 -16.121 21.246 +OBV HDB1 HDB1 H H 0 -2.363 -15.481 20.996 +OBV HDB2 HDB2 H H 0 -2.420 -16.539 22.141 +OBV HHB HHB H H 0 -0.907 -14.871 18.987 +OBV HHA HHA H H 0 2.628 -16.464 14.388 +OBV HMA1 HMA1 H H 0 2.498 -13.189 16.611 +OBV HMA2 HMA2 H H 0 3.269 -14.429 15.971 +OBV HMA3 HMA3 H H 0 2.484 -14.605 17.343 +OBV HDA1 HDA1 H H 0 0.553 -14.277 13.711 +OBV HDA2 HDA2 H H 0 2.103 -14.182 13.828 +OBV H3A H3A H H 0 0.106 -13.544 17.209 +OBV HAA1 HAA1 H H 0 -2.042 -14.750 15.965 +OBV HAA2 HAA2 H H 0 -1.348 -13.791 14.923 +OBV HBA1 HBA1 H H 0 -1.632 -11.965 16.430 +OBV HBA2 HBA2 H H 0 -2.381 -12.937 17.431 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OBV O2C O(CCO) +OBV CCC C(CCHH)(O)2 +OBV O1C O(CCO) +OBV CBC C(CC[5a]HH)(COO)(H)2 +OBV CAC C(C[5a]C[5a]2)(CCHH)(H)2 +OBV C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +OBV C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OBV CHD C(C[5a]C[5a]N[5a])2(H) +OBV C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +OBV CDC C(C[5a]C[5a]2)(H)3 +OBV C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +OBV NC N[5a](C[5a]C[5a]C)2{2|C<4>} +OBV ND N[5a](C[5a]C[5a]C)2{2|C<4>} +OBV C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OBV C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +OBV CAD C(C[5a]C[5a]2)(CCHH)(H)2 +OBV CBD C(CC[5a]HH)(COO)(H)2 +OBV CCD C(CCHH)(O)2 +OBV O1D O(CCO) +OBV O2D O(CCO) +OBV C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +OBV C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +OBV CDD C(C[5a]C[5a]2)(H)3 +OBV CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +OBV C4B C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +OBV C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +OBV CAB C(C[5]C[5]2H)(CCHH)(H)2 +OBV CBB C(CC[5]HH)(COO)(H)2 +OBV CCB C(CCHH)(O)2 +OBV O1B O(CCO) +OBV O2B O(CCO) +OBV C2B C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +OBV CMB C(C[5]C[5]2C)(H)3 +OBV CDB C(C[5]C[5]2C)(COO)(H)2 +OBV CEB C(CC[5]HH)(O)2 +OBV O3B O(CCO) +OBV O4B O(CCO) +OBV C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +OBV NB N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +OBV CHB C(C[5]C[5]N[5])2(H) +OBV C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +OBV NA N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +OBV C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +OBV CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +OBV C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +OBV CMA C(C[5]C[5]2C)(H)3 +OBV CDA C(C[5]C[5]2C)(COO)(H)2 +OBV CEA C(CC[5]HH)(O)2 +OBV O3A O(CCO) +OBV O4A O(CCO) +OBV C3A C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +OBV CAA C(C[5]C[5]2H)(CCHH)(H)2 +OBV CBA C(CC[5]HH)(COO)(H)2 +OBV CCA C(CCHH)(O)2 +OBV O2A O(CCO) +OBV O1A O(CCO) +OBV HBC1 H(CCCH) +OBV HBC2 H(CCCH) +OBV HAC1 H(CC[5a]CH) +OBV HAC2 H(CC[5a]CH) +OBV HHD H(CC[5a]2) +OBV HDC1 H(CC[5a]HH) +OBV HDC2 H(CC[5a]HH) +OBV HDC3 H(CC[5a]HH) +OBV HAD1 H(CC[5a]CH) +OBV HAD2 H(CC[5a]CH) +OBV HBD1 H(CCCH) +OBV HBD2 H(CCCH) +OBV HDD1 H(CC[5a]HH) +OBV HDD2 H(CC[5a]HH) +OBV HDD3 H(CC[5a]HH) +OBV HHC H(CC[5a]C[5]) +OBV H3B H(C[5]C[5]2C) +OBV HAB1 H(CC[5]CH) +OBV HAB2 H(CC[5]CH) +OBV HBB1 H(CCCH) +OBV HBB2 H(CCCH) +OBV HMB1 H(CC[5]HH) +OBV HMB2 H(CC[5]HH) +OBV HMB3 H(CC[5]HH) +OBV HDB1 H(CC[5]CH) +OBV HDB2 H(CC[5]CH) +OBV HHB H(CC[5]2) +OBV HHA H(CC[5a]C[5]) +OBV HMA1 H(CC[5]HH) +OBV HMA2 H(CC[5]HH) +OBV HMA3 H(CC[5]HH) +OBV HDA1 H(CC[5]CH) +OBV HDA2 H(CC[5]CH) +OBV H3A H(C[5]C[5]2C) +OBV HAA1 H(CC[5]CH) +OBV HAA2 H(CC[5]CH) +OBV HBA1 H(CCCH) +OBV HBA2 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OBV NC FE SING n 1.92 0.01 1.92 0.01 +OBV FE ND SING n 1.92 0.01 1.92 0.01 +OBV FE NB SING n 1.92 0.01 1.92 0.01 +OBV FE NA SING n 1.92 0.01 1.92 0.01 +OBV O2C CCC DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV CCC O1C SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CCC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +OBV CBC CAC SINGLE n 1.526 0.0100 1.526 0.0100 +OBV CAC C3C SINGLE n 1.502 0.0100 1.502 0.0100 +OBV C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +OBV C3C C2C SINGLE y 1.361 0.0149 1.361 0.0149 +OBV C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +OBV C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +OBV CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +OBV C2C CDC SINGLE n 1.501 0.0106 1.501 0.0106 +OBV C2C C1C DOUBLE y 1.361 0.0165 1.361 0.0165 +OBV C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +OBV C1C CHC SINGLE n 1.435 0.0190 1.435 0.0190 +OBV ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +OBV ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +OBV C1D C2D SINGLE y 1.374 0.0147 1.374 0.0147 +OBV C2D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +OBV C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +OBV CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +OBV CBD CCD SINGLE n 1.526 0.0100 1.526 0.0100 +OBV CCD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CCD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV C4D C3D SINGLE y 1.361 0.0165 1.361 0.0165 +OBV C4D CHA SINGLE n 1.435 0.0190 1.435 0.0190 +OBV C3D CDD SINGLE n 1.501 0.0106 1.501 0.0106 +OBV CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +OBV C4B C3B SINGLE n 1.518 0.0114 1.518 0.0114 +OBV C4B NB SINGLE n 1.365 0.0200 1.365 0.0200 +OBV C3B CAB SINGLE n 1.544 0.0100 1.544 0.0100 +OBV C3B C2B SINGLE n 1.555 0.0100 1.555 0.0100 +OBV CAB CBB SINGLE n 1.526 0.0118 1.526 0.0118 +OBV CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +OBV CCB O1B SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CCB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV C2B CMB SINGLE n 1.535 0.0100 1.535 0.0100 +OBV C2B CDB SINGLE n 1.549 0.0142 1.549 0.0142 +OBV C2B C1B SINGLE n 1.524 0.0126 1.524 0.0126 +OBV CDB CEB SINGLE n 1.518 0.0135 1.518 0.0135 +OBV CEB O3B DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV CEB O4B SINGLE n 1.249 0.0161 1.249 0.0161 +OBV C1B NB DOUBLE n 1.357 0.0200 1.357 0.0200 +OBV C1B CHB SINGLE n 1.369 0.0200 1.369 0.0200 +OBV CHB C4A DOUBLE n 1.369 0.0200 1.369 0.0200 +OBV C4A NA SINGLE n 1.355 0.0191 1.355 0.0191 +OBV C4A C3A SINGLE n 1.518 0.0114 1.518 0.0114 +OBV NA C1A SINGLE n 1.366 0.0200 1.366 0.0200 +OBV C1A CHA DOUBLE n 1.381 0.0136 1.381 0.0136 +OBV C1A C2A SINGLE n 1.524 0.0126 1.524 0.0126 +OBV C2A CMA SINGLE n 1.535 0.0100 1.535 0.0100 +OBV C2A CDA SINGLE n 1.549 0.0142 1.549 0.0142 +OBV C2A C3A SINGLE n 1.555 0.0100 1.555 0.0100 +OBV CDA CEA SINGLE n 1.518 0.0135 1.518 0.0135 +OBV CEA O3A SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CEA O4A DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV C3A CAA SINGLE n 1.544 0.0100 1.544 0.0100 +OBV CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +OBV CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +OBV CCA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +OBV CCA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +OBV CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +OBV CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +OBV CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +OBV CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +OBV CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +OBV CDC HDC1 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CDC HDC2 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CDC HDC3 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +OBV CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +OBV CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +OBV CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +OBV CDD HDD1 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CDD HDD2 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CDD HDD3 SINGLE n 1.092 0.0100 0.971 0.0135 +OBV CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +OBV C3B H3B SINGLE n 1.092 0.0100 0.993 0.0100 +OBV CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0191 +OBV CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0191 +OBV CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0172 +OBV CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0172 +OBV CMB HMB1 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CMB HMB2 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CMB HMB3 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CDB HDB1 SINGLE n 1.092 0.0100 0.974 0.0127 +OBV CDB HDB2 SINGLE n 1.092 0.0100 0.974 0.0127 +OBV CHB HHB SINGLE n 1.085 0.0150 0.943 0.0200 +OBV CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +OBV CMA HMA1 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CMA HMA2 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CMA HMA3 SINGLE n 1.092 0.0100 0.976 0.0200 +OBV CDA HDA1 SINGLE n 1.092 0.0100 0.974 0.0127 +OBV CDA HDA2 SINGLE n 1.092 0.0100 0.974 0.0127 +OBV C3A H3A SINGLE n 1.092 0.0100 0.993 0.0100 +OBV CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +OBV CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +OBV CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +OBV CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OBV O2C CCC O1C 124.063 1.82 +OBV O2C CCC CBC 117.968 3.00 +OBV O1C CCC CBC 117.968 3.00 +OBV CCC CBC CAC 114.716 3.00 +OBV CCC CBC HBC1 108.586 1.50 +OBV CCC CBC HBC2 108.586 1.50 +OBV CAC CBC HBC1 108.790 1.50 +OBV CAC CBC HBC2 108.790 1.50 +OBV HBC1 CBC HBC2 107.505 1.50 +OBV CBC CAC C3C 113.932 3.00 +OBV CBC CAC HAC1 108.631 1.50 +OBV CBC CAC HAC2 108.631 1.50 +OBV C3C CAC HAC1 109.001 1.50 +OBV C3C CAC HAC2 109.001 1.50 +OBV HAC1 CAC HAC2 107.419 2.31 +OBV CAC C3C C4C 125.377 3.00 +OBV CAC C3C C2C 125.990 1.50 +OBV C4C C3C C2C 108.632 3.00 +OBV C3C C4C CHD 128.506 3.00 +OBV C3C C4C NC 108.743 1.50 +OBV CHD C4C NC 122.751 3.00 +OBV C4C CHD C1D 124.237 3.00 +OBV C4C CHD HHD 117.882 3.00 +OBV C1D CHD HHD 117.882 3.00 +OBV C3C C2C CDC 124.744 3.00 +OBV C3C C2C C1C 108.632 3.00 +OBV CDC C2C C1C 126.624 1.50 +OBV C2C CDC HDC1 109.572 1.50 +OBV C2C CDC HDC2 109.572 1.50 +OBV C2C CDC HDC3 109.572 1.50 +OBV HDC1 CDC HDC2 109.322 1.87 +OBV HDC1 CDC HDC3 109.322 1.87 +OBV HDC2 CDC HDC3 109.322 1.87 +OBV C2C C1C NC 108.743 1.50 +OBV C2C C1C CHC 128.506 3.00 +OBV NC C1C CHC 122.751 3.00 +OBV C4C NC C1C 105.249 3.00 +OBV C1D ND C4D 105.249 3.00 +OBV CHD C1D ND 122.751 3.00 +OBV CHD C1D C2D 128.506 3.00 +OBV ND C1D C2D 108.743 1.50 +OBV C1D C2D CAD 125.377 3.00 +OBV C1D C2D C3D 108.632 3.00 +OBV CAD C2D C3D 125.990 1.50 +OBV C2D CAD CBD 113.932 3.00 +OBV C2D CAD HAD1 109.001 1.50 +OBV C2D CAD HAD2 109.001 1.50 +OBV CBD CAD HAD1 108.631 1.50 +OBV CBD CAD HAD2 108.631 1.50 +OBV HAD1 CAD HAD2 107.419 2.31 +OBV CAD CBD CCD 114.716 3.00 +OBV CAD CBD HBD1 108.790 1.50 +OBV CAD CBD HBD2 108.790 1.50 +OBV CCD CBD HBD1 108.586 1.50 +OBV CCD CBD HBD2 108.586 1.50 +OBV HBD1 CBD HBD2 107.505 1.50 +OBV CBD CCD O1D 117.968 3.00 +OBV CBD CCD O2D 117.968 3.00 +OBV O1D CCD O2D 124.063 1.82 +OBV ND C4D C3D 108.743 1.50 +OBV ND C4D CHA 122.751 3.00 +OBV C3D C4D CHA 128.506 3.00 +OBV C2D C3D C4D 108.632 3.00 +OBV C2D C3D CDD 124.744 3.00 +OBV C4D C3D CDD 126.624 1.50 +OBV C3D CDD HDD1 109.572 1.50 +OBV C3D CDD HDD2 109.572 1.50 +OBV C3D CDD HDD3 109.572 1.50 +OBV HDD1 CDD HDD2 109.322 1.87 +OBV HDD1 CDD HDD3 109.322 1.87 +OBV HDD2 CDD HDD3 109.322 1.87 +OBV C1C CHC C4B 126.280 3.00 +OBV C1C CHC HHC 116.999 3.00 +OBV C4B CHC HHC 116.721 1.50 +OBV CHC C4B C3B 121.986 2.63 +OBV CHC C4B NB 125.472 3.00 +OBV C3B C4B NB 112.542 1.78 +OBV C4B C3B CAB 111.549 3.00 +OBV C4B C3B C2B 103.889 3.00 +OBV C4B C3B H3B 111.033 3.00 +OBV CAB C3B C2B 114.479 1.67 +OBV CAB C3B H3B 109.515 1.50 +OBV C2B C3B H3B 110.439 1.50 +OBV C3B CAB CBB 112.683 3.00 +OBV C3B CAB HAB1 108.813 1.50 +OBV C3B CAB HAB2 108.813 1.50 +OBV CBB CAB HAB1 108.901 1.50 +OBV CBB CAB HAB2 108.901 1.50 +OBV HAB1 CAB HAB2 107.711 1.50 +OBV CAB CBB CCB 113.560 3.00 +OBV CAB CBB HBB1 108.907 1.50 +OBV CAB CBB HBB2 108.907 1.50 +OBV CCB CBB HBB1 108.600 1.50 +OBV CCB CBB HBB2 108.600 1.50 +OBV HBB1 CBB HBB2 107.539 1.50 +OBV CBB CCB O1B 118.035 1.95 +OBV CBB CCB O2B 118.035 1.95 +OBV O1B CCB O2B 123.930 1.82 +OBV C3B C2B CMB 111.605 1.50 +OBV C3B C2B CDB 107.876 3.00 +OBV C3B C2B C1B 103.889 3.00 +OBV CMB C2B CDB 110.533 1.50 +OBV CMB C2B C1B 110.864 1.70 +OBV CDB C2B C1B 111.549 3.00 +OBV C2B CMB HMB1 109.463 1.50 +OBV C2B CMB HMB2 109.463 1.50 +OBV C2B CMB HMB3 109.463 1.50 +OBV HMB1 CMB HMB2 109.332 1.58 +OBV HMB1 CMB HMB3 109.332 1.58 +OBV HMB2 CMB HMB3 109.332 1.58 +OBV C2B CDB CEB 112.827 3.00 +OBV C2B CDB HDB1 108.553 1.50 +OBV C2B CDB HDB2 108.553 1.50 +OBV CEB CDB HDB1 108.667 1.50 +OBV CEB CDB HDB2 108.667 1.50 +OBV HDB1 CDB HDB2 107.489 1.50 +OBV CDB CEB O3B 117.000 3.00 +OBV CDB CEB O4B 117.000 3.00 +OBV O3B CEB O4B 125.999 3.00 +OBV C2B C1B NB 113.814 1.50 +OBV C2B C1B CHB 122.652 2.57 +OBV NB C1B CHB 123.534 3.00 +OBV C4B NB C1B 108.742 1.50 +OBV C1B CHB C4A 124.283 3.00 +OBV C1B CHB HHB 117.859 2.75 +OBV C4A CHB HHB 117.859 2.75 +OBV CHB C4A NA 123.425 3.00 +OBV CHB C4A C3A 123.392 3.00 +OBV NA C4A C3A 113.183 1.78 +OBV C4A NA C1A 108.742 1.50 +OBV NA C1A CHA 124.805 1.50 +OBV NA C1A C2A 113.178 1.50 +OBV CHA C1A C2A 122.016 2.57 +OBV C4D CHA C1A 126.159 3.00 +OBV C4D CHA HHA 116.878 3.00 +OBV C1A CHA HHA 116.964 1.50 +OBV C1A C2A CMA 110.864 1.70 +OBV C1A C2A CDA 111.549 3.00 +OBV C1A C2A C3A 103.889 3.00 +OBV CMA C2A CDA 110.533 1.50 +OBV CMA C2A C3A 111.605 1.50 +OBV CDA C2A C3A 107.876 3.00 +OBV C2A CMA HMA1 109.463 1.50 +OBV C2A CMA HMA2 109.463 1.50 +OBV C2A CMA HMA3 109.463 1.50 +OBV HMA1 CMA HMA2 109.332 1.58 +OBV HMA1 CMA HMA3 109.332 1.58 +OBV HMA2 CMA HMA3 109.332 1.58 +OBV C2A CDA CEA 112.827 3.00 +OBV C2A CDA HDA1 108.553 1.50 +OBV C2A CDA HDA2 108.553 1.50 +OBV CEA CDA HDA1 108.667 1.50 +OBV CEA CDA HDA2 108.667 1.50 +OBV HDA1 CDA HDA2 107.489 1.50 +OBV CDA CEA O3A 117.000 3.00 +OBV CDA CEA O4A 117.000 3.00 +OBV O3A CEA O4A 125.999 3.00 +OBV C4A C3A C2A 103.889 3.00 +OBV C4A C3A CAA 111.549 3.00 +OBV C4A C3A H3A 111.033 3.00 +OBV C2A C3A CAA 114.479 1.67 +OBV C2A C3A H3A 110.439 1.50 +OBV CAA C3A H3A 109.515 1.50 +OBV C3A CAA CBA 112.683 3.00 +OBV C3A CAA HAA1 108.813 1.50 +OBV C3A CAA HAA2 108.813 1.50 +OBV CBA CAA HAA1 108.901 1.50 +OBV CBA CAA HAA2 108.901 1.50 +OBV HAA1 CAA HAA2 107.711 1.50 +OBV CAA CBA CCA 113.560 3.00 +OBV CAA CBA HBA1 108.907 1.50 +OBV CAA CBA HBA2 108.907 1.50 +OBV CCA CBA HBA1 108.600 1.50 +OBV CCA CBA HBA2 108.600 1.50 +OBV HBA1 CBA HBA2 107.539 1.50 +OBV CBA CCA O2A 118.035 1.95 +OBV CBA CCA O1A 118.035 1.95 +OBV O2A CCA O1A 123.930 1.82 +OBV ND FE NC 90.0 5.0 +OBV ND FE NB 180.0 5.0 +OBV ND FE NA 90.0 5.0 +OBV NC FE NB 90.0 5.0 +OBV NC FE NA 180.0 5.0 +OBV NB FE NA 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OBV const_13 C2C C1C NC C4C 0.000 0.0 1 +OBV sp2_sp2_45 C2C C1C CHC C4B 180.000 5.0 2 +OBV sp2_sp2_48 NC C1C CHC HHC 180.000 5.0 2 +OBV const_19 C2D C1D ND C4D 0.000 0.0 1 +OBV const_49 C3D C4D ND C1D 0.000 0.0 1 +OBV const_21 ND C1D C2D C3D 0.000 0.0 1 +OBV const_24 CHD C1D C2D CAD 0.000 0.0 1 +OBV sp2_sp3_38 C1D C2D CAD CBD -90.000 20.0 6 +OBV const_25 C1D C2D C3D C4D 0.000 0.0 1 +OBV const_28 CAD C2D C3D CDD 0.000 0.0 1 +OBV sp3_sp3_28 C2D CAD CBD CCD 180.000 10.0 3 +OBV sp2_sp3_44 O1D CCD CBD CAD 120.000 20.0 6 +OBV sp2_sp3_20 O2C CCC CBC CAC 120.000 20.0 6 +OBV const_29 C2D C3D C4D ND 0.000 0.0 1 +OBV const_32 CDD C3D C4D CHA 0.000 0.0 1 +OBV sp2_sp2_51 C3D C4D CHA C1A 180.000 5.0 2 +OBV sp2_sp2_54 ND C4D CHA HHA 180.000 5.0 2 +OBV sp2_sp3_49 C2D C3D CDD HDD1 150.000 20.0 6 +OBV sp2_sp2_55 C3B C4B CHC C1C 180.000 5.0 2 +OBV sp2_sp2_58 NB C4B CHC HHC 180.000 5.0 2 +OBV sp2_sp3_11 CHC C4B C3B CAB -60.000 20.0 6 +OBV sp2_sp2_59 C3B C4B NB C1B 0.000 5.0 1 +OBV sp3_sp3_37 C4B C3B CAB CBB 180.000 10.0 3 +OBV sp3_sp3_14 CMB C2B C3B CAB -60.000 10.0 3 +OBV sp3_sp3_46 C3B CAB CBB CCB 180.000 10.0 3 +OBV sp2_sp3_56 O1B CCB CBB CAB 120.000 20.0 6 +OBV sp3_sp3_58 CDB C2B CMB HMB1 60.000 10.0 3 +OBV sp3_sp3_67 CMB C2B CDB CEB 60.000 10.0 3 +OBV sp2_sp3_17 CHB C1B C2B CMB -60.000 20.0 6 +OBV sp2_sp3_62 O3B CEB CDB C2B 120.000 20.0 6 +OBV sp2_sp2_5 C2B C1B NB C4B 0.000 5.0 1 +OBV sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 +OBV sp2_sp2_64 NB C1B CHB HHB 180.000 5.0 2 +OBV sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +OBV sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +OBV sp3_sp3_19 C3C CAC CBC CCC 180.000 10.0 3 +OBV sp2_sp2_1 C3A C4A NA C1A 0.000 5.0 1 +OBV sp2_sp3_71 CHB C4A C3A CAA -60.000 20.0 6 +OBV sp2_sp2_3 C2A C1A NA C4A 0.000 5.0 1 +OBV sp2_sp2_69 C2A C1A CHA C4D 180.000 5.0 2 +OBV sp2_sp2_72 NA C1A CHA HHA 180.000 5.0 2 +OBV sp2_sp3_5 CHA C1A C2A CMA -60.000 20.0 6 +OBV sp3_sp3_76 CDA C2A CMA HMA1 60.000 10.0 3 +OBV sp3_sp3_85 CMA C2A CDA CEA 60.000 10.0 3 +OBV sp3_sp3_5 CMA C2A C3A CAA -60.000 10.0 3 +OBV sp2_sp3_74 O3A CEA CDA C2A 120.000 20.0 6 +OBV sp2_sp3_26 C4C C3C CAC CBC -90.000 20.0 6 +OBV sp3_sp3_91 C4A C3A CAA CBA 180.000 10.0 3 +OBV sp3_sp3_100 C3A CAA CBA CCA 180.000 10.0 3 +OBV sp2_sp3_80 O2A CCA CBA CAA 120.000 20.0 6 +OBV const_sp2_sp2_7 C2C C3C C4C NC 0.000 0.0 1 +OBV const_10 CAC C3C C4C CHD 0.000 0.0 1 +OBV const_33 C1C C2C C3C C4C 0.000 0.0 1 +OBV const_36 CDC C2C C3C CAC 0.000 0.0 1 +OBV const_11 C3C C4C NC C1C 0.000 0.0 1 +OBV sp2_sp2_37 C3C C4C CHD C1D 180.000 5.0 2 +OBV sp2_sp2_40 NC C4C CHD HHD 180.000 5.0 2 +OBV sp2_sp2_41 C2D C1D CHD C4C 180.000 5.0 2 +OBV sp2_sp2_44 ND C1D CHD HHD 180.000 5.0 2 +OBV const_15 NC C1C C2C C3C 0.000 0.0 1 +OBV const_18 CHC C1C C2C CDC 0.000 0.0 1 +OBV sp2_sp3_31 C3C C2C CDC HDC1 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OBV chir_1 C3B C4B C2B CAB negative +OBV chir_2 C2B C1B C3B CDB positive +OBV chir_3 C2A C1A C3A CDA positive +OBV chir_4 C3A C4A C2A CAA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OBV plan-1 C1C 0.020 +OBV plan-1 C2C 0.020 +OBV plan-1 C3C 0.020 +OBV plan-1 C4C 0.020 +OBV plan-1 CAC 0.020 +OBV plan-1 CDC 0.020 +OBV plan-1 CHC 0.020 +OBV plan-1 CHD 0.020 +OBV plan-1 NC 0.020 +OBV plan-2 C1D 0.020 +OBV plan-2 C2D 0.020 +OBV plan-2 C3D 0.020 +OBV plan-2 C4D 0.020 +OBV plan-2 CAD 0.020 +OBV plan-2 CDD 0.020 +OBV plan-2 CHA 0.020 +OBV plan-2 CHD 0.020 +OBV plan-2 ND 0.020 +OBV plan-3 CBC 0.020 +OBV plan-3 CCC 0.020 +OBV plan-3 O1C 0.020 +OBV plan-3 O2C 0.020 +OBV plan-4 C1D 0.020 +OBV plan-4 C4C 0.020 +OBV plan-4 CHD 0.020 +OBV plan-4 HHD 0.020 +OBV plan-5 CBD 0.020 +OBV plan-5 CCD 0.020 +OBV plan-5 O1D 0.020 +OBV plan-5 O2D 0.020 +OBV plan-6 C1C 0.020 +OBV plan-6 C4B 0.020 +OBV plan-6 CHC 0.020 +OBV plan-6 HHC 0.020 +OBV plan-7 C3B 0.020 +OBV plan-7 C4B 0.020 +OBV plan-7 CHC 0.020 +OBV plan-7 NB 0.020 +OBV plan-8 CBB 0.020 +OBV plan-8 CCB 0.020 +OBV plan-8 O1B 0.020 +OBV plan-8 O2B 0.020 +OBV plan-9 CDB 0.020 +OBV plan-9 CEB 0.020 +OBV plan-9 O3B 0.020 +OBV plan-9 O4B 0.020 +OBV plan-10 C1B 0.020 +OBV plan-10 C2B 0.020 +OBV plan-10 CHB 0.020 +OBV plan-10 NB 0.020 +OBV plan-11 C1B 0.020 +OBV plan-11 C4A 0.020 +OBV plan-11 CHB 0.020 +OBV plan-11 HHB 0.020 +OBV plan-12 C3A 0.020 +OBV plan-12 C4A 0.020 +OBV plan-12 CHB 0.020 +OBV plan-12 NA 0.020 +OBV plan-13 C1A 0.020 +OBV plan-13 C2A 0.020 +OBV plan-13 CHA 0.020 +OBV plan-13 NA 0.020 +OBV plan-14 C1A 0.020 +OBV plan-14 C4D 0.020 +OBV plan-14 CHA 0.020 +OBV plan-14 HHA 0.020 +OBV plan-15 CDA 0.020 +OBV plan-15 CEA 0.020 +OBV plan-15 O3A 0.020 +OBV plan-15 O4A 0.020 +OBV plan-16 CBA 0.020 +OBV plan-16 CCA 0.020 +OBV plan-16 O1A 0.020 +OBV plan-16 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OBV ring-1 C3C YES +OBV ring-1 C4C YES +OBV ring-1 C2C YES +OBV ring-1 C1C YES +OBV ring-1 NC YES +OBV ring-2 ND YES +OBV ring-2 C1D YES +OBV ring-2 C2D YES +OBV ring-2 C4D YES +OBV ring-2 C3D YES +OBV ring-3 C4B NO +OBV ring-3 C3B NO +OBV ring-3 C2B NO +OBV ring-3 C1B NO +OBV ring-3 NB NO +OBV ring-4 C4A NO +OBV ring-4 NA NO +OBV ring-4 C1A NO +OBV ring-4 C2A NO +OBV ring-4 C3A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OBV acedrg 290 "dictionary generator" +OBV acedrg_database 12 "data source" +OBV rdkit 2019.09.1 "Chemoinformatics tool" +OBV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OBV servalcat 0.4.62 'optimization tool' diff --git a/o/OE9.cif b/o/OE9.cif new file mode 100644 index 0000000000..4be0348734 --- /dev/null +++ b/o/OE9.cif @@ -0,0 +1,674 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OE9 OE9 . NON-POLYMER 81 45 . + +data_comp_OE9 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OE9 ZN1 ZN1 ZN ZN 2.00 1.232 -2.978 -0.413 +OE9 C8 C8 C CR5 0 2.276 -5.842 -1.010 +OE9 C4 C4 C C1 0 -0.245 -0.532 1.622 +OE9 C5 C5 C CR5 0 0.727 -5.947 0.546 +OE9 N3 N3 N NRD5 0 0.934 -0.889 -0.500 +OE9 C2 C2 C C1 0 3.120 -5.336 -2.007 +OE9 N1 N1 N NRD5 0 1.457 -5.089 -0.245 +OE9 C6 C6 C CH1 0 0.787 -7.379 0.050 +OE9 C1 C1 C CR5 0 0.029 -5.460 1.641 +OE9 C10 C10 C CH2 0 -0.481 -7.726 -0.761 +OE9 C11 C11 C CH2 0 -0.952 -9.184 -0.705 +OE9 C12 C12 C C 0 -0.428 -10.060 -1.812 +OE9 C13 C13 C CR5 0 3.127 -4.017 -2.603 +OE9 C14 C14 C CR5 0 3.812 -3.597 -3.738 +OE9 C15 C15 C CR5 0 3.472 -2.234 -3.964 +OE9 C16 C16 C CR5 0 2.614 -1.885 -2.920 +OE9 C17 C17 C CH3 0 4.731 -4.440 -4.579 +OE9 C18 C18 C C1 0 3.958 -1.291 -5.010 +OE9 C19 C19 C C2 0 4.393 -1.461 -6.239 +OE9 C20 C20 C CR5 0 1.284 -0.123 -1.568 +OE9 C21 C21 C CR5 0 0.849 1.168 -1.355 +OE9 C22 C22 C CR5 0 0.219 1.197 -0.138 +OE9 C23 C23 C CR5 0 0.287 -0.077 0.392 +OE9 C24 C24 C CH3 0 1.027 2.350 -2.274 +OE9 C25 C25 C CH2 0 -0.417 2.394 0.524 +OE9 C26 C26 C CH3 0 0.551 3.157 1.418 +OE9 C27 C27 C CR5 0 -0.413 -1.857 2.026 +OE9 C28 C28 C CR5 0 -1.102 -2.403 3.136 +OE9 C29 C29 C CR55 0 -0.961 -3.812 3.041 +OE9 C3 C3 C C1 0 1.994 -0.628 -2.680 +OE9 C30 C30 C CR55 0 -0.218 -4.064 1.901 +OE9 C31 C31 C CH3 0 -1.838 -1.688 4.222 +OE9 C32 C32 C CR5 0 -1.294 -5.095 3.672 +OE9 C33 C33 C CH1 0 -0.622 -6.221 2.788 +OE9 C34 C34 C C 0 0.375 -7.005 3.630 +OE9 C35 C35 C CH3 0 2.697 -6.478 3.862 +OE9 C7 C7 C CH1 0 2.139 -7.339 -0.735 +OE9 C9 C9 C CH3 0 3.325 -7.926 0.041 +OE9 N2 N2 N NRD5 -1 2.393 -2.989 -2.107 +OE9 N4 N4 N NRD5 -1 0.114 -2.888 1.274 +OE9 O1 O1 O O 0 -0.668 -9.909 -2.990 +OE9 O2 O2 O O 0 0.310 -11.081 -1.334 +OE9 O3 O3 O O 0 -1.951 -5.340 4.674 +OE9 O4 O4 O O 0 0.310 -8.193 3.798 +OE9 O5 O5 O O 0 1.307 -6.219 4.195 +OE9 C36 C36 C CH3 0 1.695 -11.184 -1.755 +OE9 H1 H1 H H 0 -0.585 0.120 2.219 +OE9 H2 H2 H H 0 3.718 -5.957 -2.391 +OE9 H32 H32 H H 0 0.847 -7.995 0.827 +OE9 H3 H3 H H 0 -0.327 -7.483 -1.705 +OE9 H4 H4 H H 0 -1.218 -7.158 -0.436 +OE9 H5 H5 H H 0 -1.932 -9.190 -0.747 +OE9 H6 H6 H H 0 -0.700 -9.576 0.160 +OE9 H7 H7 H H 0 5.178 -5.098 -4.022 +OE9 H8 H8 H H 0 5.402 -3.879 -4.997 +OE9 H9 H9 H H 0 4.218 -4.895 -5.266 +OE9 H10 H10 H H 0 3.876 -0.375 -4.795 +OE9 H11 H11 H H 0 4.643 -0.713 -6.755 +OE9 H12 H12 H H 0 4.469 -2.327 -6.602 +OE9 H13 H13 H H 0 0.222 2.892 -2.280 +OE9 H14 H14 H H 0 1.201 2.050 -3.179 +OE9 H15 H15 H H 0 1.774 2.890 -1.967 +OE9 H16 H16 H H 0 -1.182 2.096 1.068 +OE9 H17 H17 H H 0 -0.770 3.006 -0.162 +OE9 H18 H18 H H 0 0.094 3.918 1.821 +OE9 H19 H19 H H 0 1.304 3.476 0.887 +OE9 H20 H20 H H 0 0.879 2.567 2.122 +OE9 H21 H21 H H 0 2.134 -0.002 -3.374 +OE9 H22 H22 H H 0 -2.553 -2.254 4.557 +OE9 H23 H23 H H 0 -2.216 -0.864 3.871 +OE9 H24 H24 H H 0 -1.225 -1.479 4.947 +OE9 H25 H25 H H 0 -1.295 -6.857 2.425 +OE9 H26 H26 H H 0 2.923 -7.391 4.104 +OE9 H27 H27 H H 0 3.266 -5.863 4.352 +OE9 H28 H28 H H 0 2.829 -6.351 2.909 +OE9 H33 H33 H H 0 2.090 -7.844 -1.590 +OE9 H29 H29 H H 0 3.166 -8.872 0.223 +OE9 H30 H30 H H 0 3.440 -7.451 0.885 +OE9 H31 H31 H H 0 4.139 -7.838 -0.487 +OE9 H34 H34 H H 0 1.731 -11.306 -2.718 +OE9 H35 H35 H H 0 2.110 -11.943 -1.316 +OE9 H36 H36 H H 0 2.168 -10.372 -1.513 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OE9 C8 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +OE9 C4 C(C[5a]C[5a]N[5a])2(H) +OE9 C5 C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +OE9 N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +OE9 C2 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +OE9 N1 N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +OE9 C6 C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +OE9 C1 C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +OE9 C10 C(C[5]C[5]2H)(CCHH)(H)2 +OE9 C11 C(CC[5]HH)(COO)(H)2 +OE9 C12 C(CCHH)(OC)(O) +OE9 C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +OE9 C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +OE9 C15 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +OE9 C16 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OE9 C17 C(C[5a]C[5a]2)(H)3 +OE9 C18 C(C[5a]C[5a]2)(CHH)(H) +OE9 C19 C(CC[5a]H)(H)2 +OE9 C20 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OE9 C21 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +OE9 C22 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +OE9 C23 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +OE9 C24 C(C[5a]C[5a]2)(H)3 +OE9 C25 C(C[5a]C[5a]2)(CH3)(H)2 +OE9 C26 C(CC[5a]HH)(H)3 +OE9 C27 C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +OE9 C28 C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +OE9 C29 C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +OE9 C3 C(C[5a]C[5a]N[5a])2(H) +OE9 C30 C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +OE9 C31 C(C[5a]C[5,5a]C[5a])(H)3 +OE9 C32 C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +OE9 C33 C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +OE9 C34 C(C[5]C[5]2H)(OC)(O) +OE9 C35 C(OC)(H)3 +OE9 C7 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +OE9 C9 C(C[5]C[5]2H)(H)3 +OE9 N2 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +OE9 N4 N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +OE9 O1 O(CCO) +OE9 O2 O(CH3)(CCO) +OE9 O3 O(C[5]C[5,5a]C[5]) +OE9 O4 O(CC[5]O) +OE9 O5 O(CC[5]O)(CH3) +OE9 C36 C(OC)(H)3 +OE9 H1 H(CC[5a]2) +OE9 H2 H(CC[5a]C[5]) +OE9 H32 H(C[5]C[5]2C) +OE9 H3 H(CC[5]CH) +OE9 H4 H(CC[5]CH) +OE9 H5 H(CCCH) +OE9 H6 H(CCCH) +OE9 H7 H(CC[5a]HH) +OE9 H8 H(CC[5a]HH) +OE9 H9 H(CC[5a]HH) +OE9 H10 H(CC[5a]C) +OE9 H11 H(CCH) +OE9 H12 H(CCH) +OE9 H13 H(CC[5a]HH) +OE9 H14 H(CC[5a]HH) +OE9 H15 H(CC[5a]HH) +OE9 H16 H(CC[5a]CH) +OE9 H17 H(CC[5a]CH) +OE9 H18 H(CCHH) +OE9 H19 H(CCHH) +OE9 H20 H(CCHH) +OE9 H21 H(CC[5a]2) +OE9 H22 H(CC[5a]HH) +OE9 H23 H(CC[5a]HH) +OE9 H24 H(CC[5a]HH) +OE9 H25 H(C[5]C[5]2C) +OE9 H26 H(CHHO) +OE9 H27 H(CHHO) +OE9 H28 H(CHHO) +OE9 H33 H(C[5]C[5]2C) +OE9 H29 H(CC[5]HH) +OE9 H30 H(CC[5]HH) +OE9 H31 H(CC[5]HH) +OE9 H34 H(CHHO) +OE9 H35 H(CHHO) +OE9 H36 H(CHHO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OE9 N2 ZN1 SING n 2.04 0.05 2.04 0.05 +OE9 N3 ZN1 SING n 2.04 0.05 2.04 0.05 +OE9 ZN1 N1 SING n 2.04 0.05 2.04 0.05 +OE9 ZN1 N4 SING n 2.04 0.05 2.04 0.05 +OE9 C18 C19 DOUBLE n 1.306 0.0200 1.306 0.0200 +OE9 C15 C18 SINGLE n 1.456 0.0200 1.456 0.0200 +OE9 C14 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +OE9 C14 C15 DOUBLE y 1.401 0.0200 1.401 0.0200 +OE9 C15 C16 SINGLE y 1.388 0.0111 1.388 0.0111 +OE9 C21 C24 SINGLE n 1.501 0.0106 1.501 0.0106 +OE9 C13 C14 SINGLE y 1.379 0.0175 1.379 0.0175 +OE9 C16 C3 DOUBLE n 1.407 0.0200 1.407 0.0200 +OE9 C20 C3 SINGLE n 1.393 0.0200 1.393 0.0200 +OE9 C16 N2 SINGLE y 1.388 0.0142 1.388 0.0142 +OE9 C20 C21 SINGLE y 1.361 0.0165 1.361 0.0165 +OE9 C21 C22 DOUBLE y 1.361 0.0149 1.361 0.0149 +OE9 N3 C20 DOUBLE y 1.350 0.0200 1.350 0.0200 +OE9 C13 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +OE9 C2 C13 DOUBLE n 1.435 0.0190 1.435 0.0190 +OE9 C8 C2 SINGLE n 1.393 0.0200 1.393 0.0200 +OE9 C22 C25 SINGLE n 1.502 0.0103 1.502 0.0103 +OE9 C22 C23 SINGLE y 1.374 0.0147 1.374 0.0147 +OE9 N3 C23 SINGLE y 1.350 0.0200 1.350 0.0200 +OE9 C25 C26 SINGLE n 1.522 0.0170 1.522 0.0170 +OE9 C4 C23 DOUBLE n 1.393 0.0200 1.393 0.0200 +OE9 C8 N1 DOUBLE n 1.349 0.0124 1.349 0.0124 +OE9 C8 C7 SINGLE n 1.522 0.0143 1.522 0.0143 +OE9 C7 C9 SINGLE n 1.522 0.0172 1.522 0.0172 +OE9 C5 N1 SINGLE n 1.369 0.0152 1.369 0.0152 +OE9 C6 C7 SINGLE n 1.558 0.0100 1.558 0.0100 +OE9 C4 C27 SINGLE n 1.393 0.0200 1.393 0.0200 +OE9 C27 N4 SINGLE y 1.388 0.0200 1.388 0.0200 +OE9 C30 N4 SINGLE y 1.388 0.0200 1.388 0.0200 +OE9 C27 C28 DOUBLE y 1.403 0.0200 1.403 0.0200 +OE9 C5 C6 SINGLE n 1.510 0.0135 1.510 0.0135 +OE9 C5 C1 DOUBLE n 1.381 0.0127 1.381 0.0127 +OE9 C6 C10 SINGLE n 1.530 0.0133 1.530 0.0133 +OE9 C1 C30 SINGLE n 1.461 0.0200 1.461 0.0200 +OE9 C29 C30 DOUBLE y 1.395 0.0200 1.395 0.0200 +OE9 C35 O5 SINGLE n 1.449 0.0100 1.449 0.0100 +OE9 C1 C33 SINGLE n 1.518 0.0100 1.518 0.0100 +OE9 C10 C11 SINGLE n 1.526 0.0118 1.526 0.0118 +OE9 C28 C29 SINGLE y 1.421 0.0200 1.421 0.0200 +OE9 C28 C31 SINGLE n 1.493 0.0100 1.493 0.0100 +OE9 C34 O5 SINGLE n 1.331 0.0167 1.331 0.0167 +OE9 C11 C12 SINGLE n 1.498 0.0167 1.498 0.0167 +OE9 C29 C32 SINGLE n 1.467 0.0164 1.467 0.0164 +OE9 C33 C34 SINGLE n 1.518 0.0100 1.518 0.0100 +OE9 C32 C33 SINGLE n 1.579 0.0100 1.579 0.0100 +OE9 C12 O1 DOUBLE n 1.205 0.0181 1.205 0.0181 +OE9 C12 O2 SINGLE n 1.333 0.0200 1.333 0.0200 +OE9 C34 O4 DOUBLE n 1.200 0.0109 1.200 0.0109 +OE9 C32 O3 DOUBLE n 1.223 0.0100 1.223 0.0100 +OE9 O2 C36 SINGLE n 1.447 0.0133 1.447 0.0133 +OE9 C4 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +OE9 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0100 +OE9 C6 H32 SINGLE n 1.092 0.0100 0.992 0.0161 +OE9 C10 H3 SINGLE n 1.092 0.0100 0.985 0.0191 +OE9 C10 H4 SINGLE n 1.092 0.0100 0.985 0.0191 +OE9 C11 H5 SINGLE n 1.092 0.0100 0.981 0.0172 +OE9 C11 H6 SINGLE n 1.092 0.0100 0.981 0.0172 +OE9 C17 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C17 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C17 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C18 H10 SINGLE n 1.085 0.0150 0.945 0.0100 +OE9 C19 H11 SINGLE n 1.085 0.0150 0.943 0.0100 +OE9 C19 H12 SINGLE n 1.085 0.0150 0.943 0.0100 +OE9 C24 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C24 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C24 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +OE9 C25 H16 SINGLE n 1.092 0.0100 0.985 0.0107 +OE9 C25 H17 SINGLE n 1.092 0.0100 0.985 0.0107 +OE9 C26 H18 SINGLE n 1.092 0.0100 0.975 0.0134 +OE9 C26 H19 SINGLE n 1.092 0.0100 0.975 0.0134 +OE9 C26 H20 SINGLE n 1.092 0.0100 0.975 0.0134 +OE9 C3 H21 SINGLE n 1.085 0.0150 0.948 0.0107 +OE9 C31 H22 SINGLE n 1.092 0.0100 0.972 0.0113 +OE9 C31 H23 SINGLE n 1.092 0.0100 0.972 0.0113 +OE9 C31 H24 SINGLE n 1.092 0.0100 0.972 0.0113 +OE9 C33 H25 SINGLE n 1.092 0.0100 0.995 0.0100 +OE9 C35 H26 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C35 H27 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C35 H28 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C7 H33 SINGLE n 1.092 0.0100 0.994 0.0103 +OE9 C9 H29 SINGLE n 1.092 0.0100 0.975 0.0200 +OE9 C9 H30 SINGLE n 1.092 0.0100 0.975 0.0200 +OE9 C9 H31 SINGLE n 1.092 0.0100 0.975 0.0200 +OE9 C36 H34 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C36 H35 SINGLE n 1.092 0.0100 0.971 0.0163 +OE9 C36 H36 SINGLE n 1.092 0.0100 0.971 0.0163 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OE9 C2 C8 N1 124.242 1.50 +OE9 C2 C8 C7 122.183 2.05 +OE9 N1 C8 C7 113.574 1.50 +OE9 C23 C4 C27 124.237 3.00 +OE9 C23 C4 H1 117.882 3.00 +OE9 C27 C4 H1 117.882 3.00 +OE9 N1 C5 C6 113.172 1.50 +OE9 N1 C5 C1 120.852 1.50 +OE9 C6 C5 C1 125.976 1.50 +OE9 C20 N3 C23 105.249 3.00 +OE9 C13 C2 C8 126.280 3.00 +OE9 C13 C2 H2 116.999 3.00 +OE9 C8 C2 H2 116.721 1.50 +OE9 C8 N1 C5 108.091 1.50 +OE9 C7 C6 C5 101.706 1.50 +OE9 C7 C6 C10 112.326 3.00 +OE9 C7 C6 H32 110.493 3.00 +OE9 C5 C6 C10 112.476 3.00 +OE9 C5 C6 H32 110.823 3.00 +OE9 C10 C6 H32 108.352 2.14 +OE9 C5 C1 C30 128.223 3.00 +OE9 C5 C1 C33 126.054 1.50 +OE9 C30 C1 C33 105.724 1.50 +OE9 C6 C10 C11 114.776 1.50 +OE9 C6 C10 H3 108.647 1.50 +OE9 C6 C10 H4 108.647 1.50 +OE9 C11 C10 H3 108.901 1.50 +OE9 C11 C10 H4 108.901 1.50 +OE9 H3 C10 H4 107.711 1.50 +OE9 C10 C11 C12 112.753 3.00 +OE9 C10 C11 H5 108.907 1.50 +OE9 C10 C11 H6 108.907 1.50 +OE9 C12 C11 H5 108.908 1.50 +OE9 C12 C11 H6 108.908 1.50 +OE9 H5 C11 H6 107.539 1.50 +OE9 C11 C12 O1 125.479 1.50 +OE9 C11 C12 O2 111.429 1.71 +OE9 O1 C12 O2 123.102 1.50 +OE9 C14 C13 N2 109.291 1.50 +OE9 C14 C13 C2 128.232 3.00 +OE9 N2 C13 C2 122.477 3.00 +OE9 C17 C14 C15 125.036 3.00 +OE9 C17 C14 C13 126.778 1.50 +OE9 C15 C14 C13 108.186 3.00 +OE9 C18 C15 C14 125.770 3.00 +OE9 C18 C15 C16 126.798 3.00 +OE9 C14 C15 C16 107.432 3.00 +OE9 C15 C16 C3 128.949 3.00 +OE9 C15 C16 N2 109.294 2.29 +OE9 C3 C16 N2 121.757 3.00 +OE9 C14 C17 H7 109.572 1.50 +OE9 C14 C17 H8 109.572 1.50 +OE9 C14 C17 H9 109.572 1.50 +OE9 H7 C17 H8 109.322 1.87 +OE9 H7 C17 H9 109.322 1.87 +OE9 H8 C17 H9 109.322 1.87 +OE9 C19 C18 C15 127.109 3.00 +OE9 C19 C18 H10 116.872 2.59 +OE9 C15 C18 H10 116.019 1.61 +OE9 C18 C19 H11 119.970 1.50 +OE9 C18 C19 H12 119.970 1.50 +OE9 H11 C19 H12 120.061 1.50 +OE9 C3 C20 C21 128.506 3.00 +OE9 C3 C20 N3 122.751 3.00 +OE9 C21 C20 N3 108.743 1.50 +OE9 C24 C21 C20 126.624 1.50 +OE9 C24 C21 C22 124.744 3.00 +OE9 C20 C21 C22 108.632 3.00 +OE9 C21 C22 C25 125.891 1.50 +OE9 C21 C22 C23 108.632 3.00 +OE9 C25 C22 C23 125.476 3.00 +OE9 C22 C23 N3 108.743 1.50 +OE9 C22 C23 C4 128.506 3.00 +OE9 N3 C23 C4 122.751 3.00 +OE9 C21 C24 H13 109.572 1.50 +OE9 C21 C24 H14 109.572 1.50 +OE9 C21 C24 H15 109.572 1.50 +OE9 H13 C24 H14 109.322 1.87 +OE9 H13 C24 H15 109.322 1.87 +OE9 H14 C24 H15 109.322 1.87 +OE9 C22 C25 C26 112.705 1.50 +OE9 C22 C25 H16 109.068 1.50 +OE9 C22 C25 H17 109.068 1.50 +OE9 C26 C25 H16 108.996 1.50 +OE9 C26 C25 H17 108.996 1.50 +OE9 H16 C25 H17 107.849 1.50 +OE9 C25 C26 H18 109.532 1.50 +OE9 C25 C26 H19 109.532 1.50 +OE9 C25 C26 H20 109.532 1.50 +OE9 H18 C26 H19 109.323 2.47 +OE9 H18 C26 H20 109.323 2.47 +OE9 H19 C26 H20 109.323 2.47 +OE9 C4 C27 N4 122.578 3.00 +OE9 C4 C27 C28 128.332 3.00 +OE9 N4 C27 C28 109.090 1.50 +OE9 C27 C28 C29 107.688 3.00 +OE9 C27 C28 C31 126.278 3.00 +OE9 C29 C28 C31 126.034 2.54 +OE9 C30 C29 C28 108.166 3.00 +OE9 C30 C29 C32 108.596 3.00 +OE9 C28 C29 C32 143.238 2.44 +OE9 C16 C3 C20 124.237 3.00 +OE9 C16 C3 H21 117.882 3.00 +OE9 C20 C3 H21 117.882 3.00 +OE9 N4 C30 C1 138.344 3.00 +OE9 N4 C30 C29 108.723 3.00 +OE9 C1 C30 C29 112.932 3.00 +OE9 C28 C31 H22 109.553 1.50 +OE9 C28 C31 H23 109.553 1.50 +OE9 C28 C31 H24 109.553 1.50 +OE9 H22 C31 H23 109.464 1.50 +OE9 H22 C31 H24 109.464 1.50 +OE9 H23 C31 H24 109.464 1.50 +OE9 C29 C32 C33 106.575 1.50 +OE9 C29 C32 O3 130.496 1.50 +OE9 C33 C32 O3 122.928 1.50 +OE9 C1 C33 C34 112.379 1.50 +OE9 C1 C33 C32 104.366 1.50 +OE9 C1 C33 H25 109.659 1.50 +OE9 C34 C33 C32 108.936 3.00 +OE9 C34 C33 H25 108.997 2.84 +OE9 C32 C33 H25 112.478 3.00 +OE9 O5 C34 C33 112.094 1.50 +OE9 O5 C34 O4 123.655 1.75 +OE9 C33 C34 O4 124.250 1.50 +OE9 O5 C35 H26 109.385 1.50 +OE9 O5 C35 H27 109.385 1.50 +OE9 O5 C35 H28 109.385 1.50 +OE9 H26 C35 H27 109.526 2.98 +OE9 H26 C35 H28 109.526 2.98 +OE9 H27 C35 H28 109.526 2.98 +OE9 C8 C7 C9 112.951 1.50 +OE9 C8 C7 C6 101.953 1.50 +OE9 C8 C7 H33 110.632 3.00 +OE9 C9 C7 C6 112.414 1.50 +OE9 C9 C7 H33 106.927 3.00 +OE9 C6 C7 H33 110.907 3.00 +OE9 C7 C9 H29 109.886 1.50 +OE9 C7 C9 H30 109.886 1.50 +OE9 C7 C9 H31 109.886 1.50 +OE9 H29 C9 H30 109.374 2.18 +OE9 H29 C9 H31 109.374 2.18 +OE9 H30 C9 H31 109.374 2.18 +OE9 C16 N2 C13 105.796 3.00 +OE9 C27 N4 C30 106.332 3.00 +OE9 C12 O2 C36 115.992 2.02 +OE9 C35 O5 C34 116.110 1.50 +OE9 O2 C36 H34 109.391 1.50 +OE9 O2 C36 H35 109.391 1.50 +OE9 O2 C36 H36 109.391 1.50 +OE9 H34 C36 H35 109.526 2.98 +OE9 H34 C36 H36 109.526 2.98 +OE9 H35 C36 H36 109.526 2.98 +OE9 N4 ZN1 N3 89.869 4.136 +OE9 N4 ZN1 N2 180.0 7.826 +OE9 N4 ZN1 N1 89.869 4.136 +OE9 N3 ZN1 N2 89.869 4.136 +OE9 N3 ZN1 N1 180.0 7.826 +OE9 N2 ZN1 N1 89.869 4.136 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OE9 sp2_sp3_35 C2 C8 C7 C9 -60.000 20.0 6 +OE9 sp2_sp2_75 C13 C2 C8 C7 180.000 5.0 2 +OE9 sp2_sp2_78 H2 C2 C8 N1 180.000 5.0 2 +OE9 sp2_sp2_49 C7 C8 N1 C5 0.000 5.0 1 +OE9 sp2_sp2_99 C11 C12 O2 C36 180.000 5.0 2 +OE9 const_sp2_sp2_1 N2 C13 C14 C15 0.000 0.0 1 +OE9 const_sp2_sp2_4 C2 C13 C14 C17 0.000 0.0 1 +OE9 const_69 C14 C13 N2 C16 0.000 0.0 1 +OE9 const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 +OE9 const_sp2_sp2_8 C17 C14 C15 C18 0.000 0.0 1 +OE9 sp2_sp3_13 C15 C14 C17 H7 150.000 20.0 6 +OE9 const_sp2_sp2_9 C14 C15 C16 N2 0.000 0.0 1 +OE9 const_12 C18 C15 C16 C3 0.000 0.0 1 +OE9 sp2_sp2_57 C14 C15 C18 C19 180.000 5.0 2 +OE9 sp2_sp2_60 C16 C15 C18 H10 180.000 5.0 2 +OE9 sp2_sp2_61 C15 C16 C3 C20 180.000 5.0 2 +OE9 sp2_sp2_64 N2 C16 C3 H21 180.000 5.0 2 +OE9 const_13 C15 C16 N2 C13 0.000 0.0 1 +OE9 sp2_sp2_53 C15 C18 C19 H11 180.000 5.0 2 +OE9 sp2_sp2_56 H10 C18 C19 H12 180.000 5.0 2 +OE9 const_29 N3 C20 C21 C22 0.000 0.0 1 +OE9 const_32 C3 C20 C21 C24 0.000 0.0 1 +OE9 sp2_sp2_65 C21 C20 C3 C16 180.000 5.0 2 +OE9 sp2_sp2_68 N3 C20 C3 H21 180.000 5.0 2 +OE9 const_33 C20 C21 C22 C23 0.000 0.0 1 +OE9 const_36 C24 C21 C22 C25 0.000 0.0 1 +OE9 sp2_sp3_19 C20 C21 C24 H13 150.000 20.0 6 +OE9 sp2_sp2_81 C22 C23 C4 C27 180.000 5.0 2 +OE9 sp2_sp2_84 N3 C23 C4 H1 180.000 5.0 2 +OE9 sp2_sp2_85 C28 C27 C4 C23 180.000 5.0 2 +OE9 sp2_sp2_88 N4 C27 C4 H1 180.000 5.0 2 +OE9 const_37 C21 C22 C23 N3 0.000 0.0 1 +OE9 const_40 C25 C22 C23 C4 0.000 0.0 1 +OE9 sp2_sp3_26 C21 C22 C25 C26 -90.000 20.0 6 +OE9 sp3_sp3_10 C22 C25 C26 H18 180.000 10.0 3 +OE9 const_89 N4 C27 C28 C29 0.000 0.0 1 +OE9 const_92 C4 C27 C28 C31 0.000 0.0 1 +OE9 const_41 C28 C27 N4 C30 0.000 0.0 1 +OE9 const_45 C27 C28 C29 C30 0.000 0.0 1 +OE9 const_48 C31 C28 C29 C32 0.000 0.0 1 +OE9 sp2_sp3_43 C27 C28 C31 H22 150.000 20.0 6 +OE9 const_19 C28 C29 C30 N4 0.000 0.0 1 +OE9 const_22 C32 C29 C30 C1 0.000 0.0 1 +OE9 sp2_sp2_23 C30 C29 C32 C33 0.000 5.0 1 +OE9 sp2_sp2_26 C28 C29 C32 O3 0.000 5.0 1 +OE9 const_43 C29 C30 N4 C27 0.000 0.0 1 +OE9 sp2_sp2_51 C6 C5 N1 C8 0.000 5.0 1 +OE9 sp2_sp3_8 N1 C5 C6 C10 120.000 20.0 6 +OE9 sp2_sp2_93 C33 C1 C5 C6 180.000 5.0 2 +OE9 sp2_sp2_96 C30 C1 C5 N1 180.000 5.0 2 +OE9 sp2_sp3_5 O3 C32 C33 C34 -60.000 20.0 6 +OE9 sp2_sp3_55 O5 C34 C33 C1 0.000 20.0 6 +OE9 sp2_sp2_97 C33 C34 O5 C35 180.000 5.0 2 +OE9 sp3_sp3_38 H26 C35 O5 C34 -60.000 20.0 3 +OE9 sp3_sp3_19 C8 C7 C9 H29 180.000 10.0 3 +OE9 const_27 C21 C20 N3 C23 0.000 0.0 1 +OE9 const_79 C22 C23 N3 C20 0.000 0.0 1 +OE9 sp3_sp3_51 H34 C36 O2 C12 -60.000 20.0 3 +OE9 sp2_sp2_71 C14 C13 C2 C8 180.000 5.0 2 +OE9 sp2_sp2_74 N2 C13 C2 H2 180.000 5.0 2 +OE9 sp3_sp3_5 C10 C6 C7 C9 -60.000 10.0 3 +OE9 sp3_sp3_28 C11 C10 C6 C7 180.000 10.0 3 +OE9 sp2_sp2_15 C33 C1 C30 C29 0.000 5.0 1 +OE9 sp2_sp2_18 C5 C1 C30 N4 0.000 5.0 1 +OE9 sp2_sp3_41 C5 C1 C33 C34 -60.000 20.0 6 +OE9 sp3_sp3_41 C6 C10 C11 C12 180.000 10.0 3 +OE9 sp2_sp3_50 O1 C12 C11 C10 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OE9 chir_1 C6 C5 C7 C10 positive +OE9 chir_2 C33 C34 C32 C1 negative +OE9 chir_3 C7 C8 C6 C9 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OE9 plan-1 C13 0.020 +OE9 plan-1 C14 0.020 +OE9 plan-1 C15 0.020 +OE9 plan-1 C16 0.020 +OE9 plan-1 C17 0.020 +OE9 plan-1 C18 0.020 +OE9 plan-1 C2 0.020 +OE9 plan-1 C3 0.020 +OE9 plan-1 N2 0.020 +OE9 plan-2 C20 0.020 +OE9 plan-2 C21 0.020 +OE9 plan-2 C22 0.020 +OE9 plan-2 C23 0.020 +OE9 plan-2 C24 0.020 +OE9 plan-2 C25 0.020 +OE9 plan-2 C3 0.020 +OE9 plan-2 C4 0.020 +OE9 plan-2 N3 0.020 +OE9 plan-3 C1 0.020 +OE9 plan-3 C27 0.020 +OE9 plan-3 C28 0.020 +OE9 plan-3 C29 0.020 +OE9 plan-3 C30 0.020 +OE9 plan-3 C31 0.020 +OE9 plan-3 C32 0.020 +OE9 plan-3 C4 0.020 +OE9 plan-3 N4 0.020 +OE9 plan-4 C2 0.020 +OE9 plan-4 C7 0.020 +OE9 plan-4 C8 0.020 +OE9 plan-4 N1 0.020 +OE9 plan-5 C23 0.020 +OE9 plan-5 C27 0.020 +OE9 plan-5 C4 0.020 +OE9 plan-5 H1 0.020 +OE9 plan-6 C1 0.020 +OE9 plan-6 C5 0.020 +OE9 plan-6 C6 0.020 +OE9 plan-6 N1 0.020 +OE9 plan-7 C13 0.020 +OE9 plan-7 C2 0.020 +OE9 plan-7 C8 0.020 +OE9 plan-7 H2 0.020 +OE9 plan-8 C1 0.020 +OE9 plan-8 C30 0.020 +OE9 plan-8 C33 0.020 +OE9 plan-8 C5 0.020 +OE9 plan-9 C11 0.020 +OE9 plan-9 C12 0.020 +OE9 plan-9 O1 0.020 +OE9 plan-9 O2 0.020 +OE9 plan-10 C15 0.020 +OE9 plan-10 C18 0.020 +OE9 plan-10 C19 0.020 +OE9 plan-10 H10 0.020 +OE9 plan-11 C18 0.020 +OE9 plan-11 C19 0.020 +OE9 plan-11 H11 0.020 +OE9 plan-11 H12 0.020 +OE9 plan-12 C16 0.020 +OE9 plan-12 C20 0.020 +OE9 plan-12 C3 0.020 +OE9 plan-12 H21 0.020 +OE9 plan-13 C29 0.020 +OE9 plan-13 C32 0.020 +OE9 plan-13 C33 0.020 +OE9 plan-13 O3 0.020 +OE9 plan-14 C33 0.020 +OE9 plan-14 C34 0.020 +OE9 plan-14 O4 0.020 +OE9 plan-14 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OE9 ring-1 C8 NO +OE9 ring-1 C5 NO +OE9 ring-1 N1 NO +OE9 ring-1 C6 NO +OE9 ring-1 C7 NO +OE9 ring-2 C13 YES +OE9 ring-2 C14 YES +OE9 ring-2 C15 YES +OE9 ring-2 C16 YES +OE9 ring-2 N2 YES +OE9 ring-3 N3 YES +OE9 ring-3 C20 YES +OE9 ring-3 C21 YES +OE9 ring-3 C22 YES +OE9 ring-3 C23 YES +OE9 ring-4 C27 YES +OE9 ring-4 C28 YES +OE9 ring-4 C29 YES +OE9 ring-4 C30 YES +OE9 ring-4 N4 YES +OE9 ring-5 C1 NO +OE9 ring-5 C29 NO +OE9 ring-5 C30 NO +OE9 ring-5 C32 NO +OE9 ring-5 C33 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OE9 acedrg 289 "dictionary generator" +OE9 acedrg_database 12 "data source" +OE9 rdkit 2019.09.1 "Chemoinformatics tool" +OE9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OE9 servalcat 0.4.62 'optimization tool' diff --git a/o/OER.cif b/o/OER.cif new file mode 100644 index 0000000000..af7f5cc4b3 --- /dev/null +++ b/o/OER.cif @@ -0,0 +1,214 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OER OER oer NON-POLYMER 1 1 '.' + +data_comp_OER +_chem_comp.id OER +_chem_comp.name "SR-MN4-O5 CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mn4 O5 Sr" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms Mn4SrOt5-cluster +_chem_comp.pdbx_formal_charge 2 +_chem_comp.pdbx_initial_date 2013-02-12 +_chem_comp.pdbx_modified_date 2020-06-17 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 387.369 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code OER +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 4IL6 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBJ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +OER O1 O1 O O 0 1 N N N N N N -26.896 36.927 -61.358 O1 OER 1 +OER MN1 MN1 MN MN 0 0 N N N N N N -25.217 35.794 -60.979 MN1 OER 2 +OER SR1 SR1 SR SR 2 0 N N N N N N -28.105 36.936 -59.258 SR1 OER 3 +OER O2 O2 O O 0 1 N N N N N N -28.272 34.907 -60.946 O2 OER 4 +OER MN2 MN2 MN MN 0 0 N N N N N N -27.584 35.479 -62.452 MN2 OER 5 +OER O3 O3 O O 1 1 N N N N N N -26.226 34.264 -61.597 O3 OER 6 +OER MN3 MN3 MN MN 0 0 N N N N N N -27.541 33.498 -60.279 MN3 OER 7 +OER O4 O4 O O 0 1 N N N N N N -28.641 32.924 -59.069 O4 OER 8 +OER MN4 MN4 MN MN 0 0 N N N N N N -27.847 33.377 -57.436 MN4 OER 9 +OER O5 O5 O O -1 1 N N N N N N -26.418 35.085 -58.733 O5 OER 10 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +OER O1 MN1 SING N N 1 1.92 0.03 1.92 0.03 +OER O1 MN2 SING N N 2 1.92 0.05 1.92 0.05 +OER MN1 O3 SING N N 3 1.89 0.03 1.89 0.03 +OER O2 MN2 SING N N 4 1.92 0.05 1.92 0.05 +OER O2 MN3 SING N N 5 1.92 0.05 1.92 0.05 +OER MN2 O3 SING N N 6 1.92 0.05 1.92 0.05 +OER O3 MN3 SING N N 7 1.92 0.05 1.92 0.05 +OER MN3 O4 SING N N 8 1.92 0.05 1.92 0.05 +OER MN3 O5 SING N N 9 1.92 0.05 1.92 0.05 +OER O4 MN4 SING N N 10 1.92 0.05 1.92 0.05 +OER SR1 O2 SING N N 11 2.63 0.06 2.63 0.06 +OER SR1 O5 SING N N 12 2.61 0.06 2.61 0.06 +OER SR1 O1 SING N N 13 2.6 0.06 2.6 0.06 +OER MN4 O5 SING N N 14 1.92 0.05 1.92 0.05 +OER MN1 O5 SING N N 15 1.89 0.03 1.89 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +OER InChI InChI 1.03 InChI=1S/4Mn.5O.Sr/q;;;;;;;-1;+1;+2 +OER InChIKey InChI 1.03 CSESTIVEXPKVIG-UHFFFAOYSA-N +OER SMILES_CANONICAL CACTVS 3.370 O1[Mn][O-]2|3[Mn]4|O5[Sr++]2|O6[Mn]1|3[O+]4[Mn]56 +OER SMILES CACTVS 3.370 O1[Mn][O-]2|3[Mn]4|O5[Sr++]2|O6[Mn]1|3[O+]4[Mn]56 +OER SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 O1[Mn][O-]23[Mn]14O5[Sr+2]2O6[Mn]5[O+]4[Mn]36 +OER SMILES "OpenEye OEToolkits" 1.7.6 O1[Mn][O-]23[Mn]14O5[Sr+2]2O6[Mn]5[O+]4[Mn]36 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +OER 'Create component' 2013-02-12 PDBJ +OER 'Other modification' 2013-03-06 RCSB +OER 'Other modification' 2013-03-18 PDBJ +OER 'Modify synonyms' 2020-06-05 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id OER +_pdbx_chem_comp_synonyms.name Mn4SrOt5-cluster +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id OER +_pdbe_chem_comp_synonyms.name Mn4SrOt5-cluster +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +OER O1 O 0.000 0.000 1 +OER MN1 Mn 1.500 0.000 2 +OER SR1 Sr 0.000 1.500 3 +OER O2 O 0.394 2.138 4 +OER MN2 Mn 0.394 0.638 5 +OER O3 O 1.894 0.638 6 +OER MN3 Mn 1.894 2.138 7 +OER O4 O 3.000 3.000 8 +OER MN4 Mn 3.000 1.500 9 +OER O5 O 1.500 1.500 10 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +OER O1 MN1 SINGLE NONE 1 +OER O1 MN2 SINGLE NONE 2 +OER MN1 O3 SINGLE NONE 3 +OER O2 MN2 SINGLE NONE 4 +OER O2 MN3 SINGLE NONE 5 +OER MN2 O3 SINGLE NONE 6 +OER O3 MN3 SINGLE NONE 7 +OER MN3 O4 SINGLE NONE 8 +OER MN3 O5 SINGLE NONE 9 +OER O4 MN4 SINGLE NONE 10 +OER SR1 O2 SINGLE NONE 11 +OER SR1 O5 SINGLE NONE 12 +OER SR1 O1 SINGLE NONE 13 +OER MN4 O5 SINGLE NONE 14 +OER MN1 O5 SINGLE NONE 15 + +_pdbe_chem_comp_rdkit_properties.comp_id OER + +_pdbe_chem_comp_external_mappings.comp_id OER +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id OER + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OER O3 MN1 O1 90.683 6.849 +OER O3 MN1 O5 89.997 6.218 +OER O1 MN1 O5 90.683 6.849 +OER O2 MN2 O3 90.01 6.536 +OER O2 MN2 O1 90.01 6.536 +OER O3 MN2 O1 90.01 6.536 +OER O2 MN3 O3 90.01 6.544 +OER O2 MN3 O4 90.01 6.544 +OER O2 MN3 O5 90.01 6.544 +OER O3 MN3 O4 180.0 10.176 +OER O3 MN3 O5 90.01 6.544 +OER O4 MN3 O5 90.01 6.544 +OER O4 MN4 O5 90.01 6.524 +OER O2 SR1 O1 73.991 7.536 +OER O2 SR1 O5 74.033 5.728 +OER O1 SR1 O5 96.734 13.57 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OER servalcat 0.4.62 'optimization tool' diff --git a/o/OEX.cif b/o/OEX.cif index 38936340eb..6e8492bc82 100644 --- a/o/OEX.cif +++ b/o/OEX.cif @@ -7,72 +7,253 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEX OEX 'CA-MN4-O5 CLUSTER ' NON-POLYMER 10 10 . +OEX OEX oex NON-POLYMER 1 1 '.' data_comp_OEX +_chem_comp.id OEX +_chem_comp.name "CA-MN4-O5 CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Ca Mn4 O5" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2011-01-17 +_chem_comp.pdbx_modified_date 2011-04-15 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 339.827 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code OEX +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 3ARC +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBJ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -OEX CA1 CA CA 0.000 -27.979 -36.461 59.048 -OEX O5 O O 0.000 -26.341 -34.734 58.551 -OEX MN4 MN MN 0.000 -27.578 -33.240 57.093 -OEX O4 O O2 0.000 -28.716 -32.663 58.749 -OEX MN3 MN MN 0.000 -27.248 -33.272 60.049 -OEX O2 O O2 0.000 -28.631 -34.525 60.541 -OEX O3 O O 0.000 -25.726 -34.085 61.470 -OEX MN1 MN MN 0.000 -24.953 -35.538 60.656 -OEX MN2 MN MN 0.000 -27.384 -35.235 62.149 -OEX O1 O O 0.000 -26.456 -36.597 60.882 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -OEX CA1 n/a O5 START -OEX O5 CA1 MN3 . -OEX MN4 O5 O4 . -OEX O4 MN4 . . -OEX MN3 O5 O3 . -OEX O2 MN3 . . -OEX O3 MN3 MN2 . -OEX MN1 O3 . . -OEX MN2 O3 O1 . -OEX O1 MN2 . END -OEX O1 CA1 . ADD -OEX O1 MN1 . ADD -OEX O2 MN2 . ADD -OEX MN3 O4 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +OEX O1 O1 O O 0 1 N N N N N N -26.509 -36.600 204.049 O1 OEX 1 +OEX CA1 CA1 CA CA 0 0 N N N N N N -27.970 -36.453 202.242 CA1 OEX 2 +OEX MN1 MN1 MN MN 0 0 N N N N N N -24.976 -35.546 203.850 MN1 OEX 3 +OEX O2 O2 O O 0 1 N N N N N N -28.561 -34.527 203.697 O2 OEX 4 +OEX MN2 MN2 MN MN 0 0 N N N N N N -27.388 -35.240 205.327 MN2 OEX 5 +OEX O3 O3 O O 0 1 N N N N N N -25.809 -34.095 204.542 O3 OEX 6 +OEX MN3 MN3 MN MN 0 0 N N R N N N -27.257 -33.264 203.228 MN3 OEX 7 +OEX O4 O4 O O 0 1 N N N N N N -28.739 -32.585 201.925 O4 OEX 8 +OEX MN4 MN4 MN MN 0 0 N N N N N N -27.601 -33.238 200.276 MN4 OEX 9 +OEX O5 O5 O O 0 1 N N N N N N -26.217 -34.764 201.698 O5 OEX 10 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OEX O1 CA1 metal 2.320 0.020 2.320 0.020 -OEX O1 MN1 metal 1.890 0.020 1.890 0.020 -OEX O1 MN2 metal 1.890 0.020 1.890 0.020 -OEX O5 CA1 metal 2.320 0.020 2.320 0.020 -OEX MN1 O3 metal 1.890 0.020 1.890 0.020 -OEX O2 MN2 single 1.985 0.020 1.985 0.020 -OEX O2 MN3 single 1.985 0.020 1.985 0.020 -OEX MN2 O3 metal 1.890 0.020 1.890 0.020 -OEX O3 MN3 metal 1.890 0.020 1.890 0.020 -OEX MN3 O4 single 1.985 0.020 1.985 0.020 -OEX MN3 O5 metal 1.890 0.020 1.890 0.020 -OEX O4 MN4 single 1.985 0.020 1.985 0.020 -OEX MN4 O5 metal 1.890 0.020 1.890 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +OEX O1 CA1 SING N N 1 2.42 0.2 2.42 0.2 +OEX O1 MN1 SING N N 2 1.92 0.03 1.92 0.03 +OEX O1 MN2 SING N N 3 1.92 0.05 1.92 0.05 +OEX CA1 O2 SING N N 4 2.42 0.2 2.42 0.2 +OEX CA1 O5 SING N N 5 2.42 0.2 2.42 0.2 +OEX MN1 O5 SING N N 6 1.89 0.03 1.89 0.03 +OEX MN1 O3 SING N N 7 1.89 0.03 1.89 0.03 +OEX O2 MN2 SING N N 8 1.92 0.05 1.92 0.05 +OEX O2 MN3 SING N N 9 1.92 0.05 1.92 0.05 +OEX MN2 O3 SING N N 10 1.92 0.05 1.92 0.05 +OEX MN4 O5 SING N N 11 1.92 0.05 1.92 0.05 +OEX O3 MN3 SING N N 12 1.92 0.05 1.92 0.05 +OEX MN3 O4 SING N N 13 1.92 0.05 1.92 0.05 +OEX O4 MN4 SING N N 14 1.92 0.05 1.92 0.05 +OEX MN3 O5 SING N N 15 1.92 0.05 1.92 0.05 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +OEX InChI InChI 1.02 InChI=1S/Ca.4Mn.5O +OEX InChIKey InChI 1.02 SEXWDHMBWJEXOJ-UHFFFAOYSA-N +OEX SMILES_CANONICAL CACTVS 3.370 O12|[Ca]3O4|[Mn]1O5|[Mn]2[O]36[Mn]O[Mn@]456 +OEX SMILES CACTVS 3.370 O12|[Ca]3O4|[Mn]1O5|[Mn]2[O]36[Mn]O[Mn]456 +OEX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 O1[Mn][O@]23[Mn@@]14[O@]5[Ca]2[O@@]6[Mn]5[O@]4[Mn]36 +OEX SMILES "OpenEye OEToolkits" 1.7.0 O1[Mn]O23[Mn]14O5[Ca]2O6[Mn]5O4[Mn]36 + +_pdbx_chem_comp_audit.comp_id OEX +_pdbx_chem_comp_audit.action_type 'Create component' +_pdbx_chem_comp_audit.date 2011-01-17 +_pdbx_chem_comp_audit.processing_site PDBJ + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +OEX O1 O 0.000 0.000 1 +OEX CA1 Ca 0.000 0.000 2 +OEX MN1 Mn 0.000 0.000 3 +OEX O2 O 0.000 0.000 4 +OEX MN2 Mn 0.000 0.000 5 +OEX O3 O 0.000 0.000 6 +OEX MN3 Mn 0.000 0.000 7 +OEX O4 O 0.000 0.000 8 +OEX MN4 Mn 0.000 0.000 9 +OEX O5 O 0.000 0.000 10 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +OEX O1 CA1 SINGLE NONE 1 +OEX O1 MN1 SINGLE NONE 2 +OEX O1 MN2 SINGLE NONE 3 +OEX CA1 O2 SINGLE NONE 4 +OEX CA1 O5 SINGLE NONE 5 +OEX MN1 O5 SINGLE NONE 6 +OEX MN1 O3 SINGLE NONE 7 +OEX O2 MN2 SINGLE NONE 8 +OEX O2 MN3 SINGLE NONE 9 +OEX MN2 O3 SINGLE NONE 10 +OEX O5 MN4 SINGLE BEGINWEDGE 11 +OEX O3 MN3 SINGLE NONE 12 +OEX MN3 O4 SINGLE NONE 13 +OEX O4 MN4 SINGLE NONE 14 +OEX MN3 O5 SINGLE NONE 15 + +_pdbe_chem_comp_substructure.comp_id OEX +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Mn-][O@@+4]23[Ca-5]4[O+6]5[Mn-6]6[O+6]4[Mn@OH2-5]12[O+6]6[Mn-5]53' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/Ca.4Mn.5O/q-5;-6;2*-5;-1;;+4;3*+6' +_pdbe_chem_comp_substructure.substructure_inchikeys ZPRBCFPNNFNCNB-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +OEX O1 S1 1 +OEX CA1 S1 1 +OEX MN1 S1 1 +OEX O2 S1 1 +OEX MN2 S1 1 +OEX O3 S1 1 +OEX MN3 S1 1 +OEX O4 S1 1 +OEX MN4 S1 1 +OEX O5 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id OEX +_pdbe_chem_comp_rdkit_properties.exactmw 339.689 +_pdbe_chem_comp_rdkit_properties.amw 339.825 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 5 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumAtoms 10 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 91.955 +_pdbe_chem_comp_rdkit_properties.tpsa 17.330 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.733 +_pdbe_chem_comp_rdkit_properties.CrippenMR 11.179 +_pdbe_chem_comp_rdkit_properties.chi0v 11.190 +_pdbe_chem_comp_rdkit_properties.chi1v 11.205 +_pdbe_chem_comp_rdkit_properties.chi2v 37.746 +_pdbe_chem_comp_rdkit_properties.chi3v 37.746 +_pdbe_chem_comp_rdkit_properties.chi4v 71.696 +_pdbe_chem_comp_rdkit_properties.chi0n 4.260 +_pdbe_chem_comp_rdkit_properties.chi1n 2.718 +_pdbe_chem_comp_rdkit_properties.chi2n 2.220 +_pdbe_chem_comp_rdkit_properties.chi3n 2.220 +_pdbe_chem_comp_rdkit_properties.chi4n 1.762 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.138 +_pdbe_chem_comp_rdkit_properties.kappa1 5.883 +_pdbe_chem_comp_rdkit_properties.kappa2 1.219 +_pdbe_chem_comp_rdkit_properties.kappa3 0.226 +_pdbe_chem_comp_rdkit_properties.Phi 0.717 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +OEX UniChem PDBe OEX +OEX UniChem ChEBI 189552 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +OEX O1 1.122 0.838 -0.894 ETKDGv3 1 +OEX CA1 -0.583 1.662 0.081 ETKDGv3 2 +OEX MN1 0.703 -0.227 -1.381 ETKDGv3 3 +OEX O2 0.597 0.719 1.237 ETKDGv3 4 +OEX MN2 1.803 0.570 0.741 ETKDGv3 5 +OEX O3 1.363 -1.381 0.005 ETKDGv3 6 +OEX MN3 -0.299 -0.958 0.916 ETKDGv3 7 +OEX O4 -1.649 0.006 1.075 ETKDGv3 8 +OEX MN4 -2.237 -0.754 -0.904 ETKDGv3 9 +OEX O5 -0.821 -0.476 -0.876 ETKDGv3 10 loop_ _chem_comp_angle.comp_id @@ -81,72 +262,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OEX O5 CA1 O1 90.000 3.000 -OEX CA1 O5 MN4 120.000 3.000 -OEX CA1 O5 MN3 120.000 3.000 -OEX MN4 O5 MN3 120.000 3.000 -OEX O5 MN4 O4 90.000 3.000 -OEX MN4 O4 MN3 120.000 3.000 -OEX O5 MN3 O2 90.000 3.000 -OEX O5 MN3 O3 90.000 3.000 -OEX O5 MN3 O4 90.000 3.000 -OEX O2 MN3 O3 90.000 3.000 -OEX O2 MN3 O4 90.000 3.000 -OEX O3 MN3 O4 180.000 3.000 -OEX MN3 O2 MN2 120.000 3.000 -OEX MN3 O3 MN1 120.000 3.000 -OEX MN3 O3 MN2 120.000 3.000 -OEX MN1 O3 MN2 120.000 3.000 -OEX O3 MN1 O1 90.000 3.000 -OEX O3 MN2 O1 90.000 3.000 -OEX O3 MN2 O2 90.000 3.000 -OEX O1 MN2 O2 90.000 3.000 -OEX MN2 O1 CA1 120.000 3.000 -OEX MN2 O1 MN1 120.000 3.000 -OEX CA1 O1 MN1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OEX var_1 CA1 O5 MN4 O4 70.458 20.000 3 -OEX var_2 O5 MN4 O4 MN3 21.958 20.000 3 -OEX var_3 CA1 O5 MN3 O3 94.324 20.000 3 -OEX var_4 O5 MN3 O4 MN4 -23.477 20.000 3 -OEX var_5 O5 MN3 O2 MN2 92.808 20.000 3 -OEX var_6 MN3 O2 MN2 O3 -7.964 20.000 3 -OEX var_7 O5 MN3 O3 MN2 -99.412 20.000 3 -OEX var_8 MN3 O3 MN1 O1 -72.723 20.000 3 -OEX var_9 MN3 O3 MN2 O1 97.675 20.000 3 -OEX var_10 O3 MN2 O1 CA1 -104.825 20.000 3 -OEX var_11 MN2 O1 CA1 O5 89.639 20.000 3 -OEX var_12 MN2 O1 MN1 O3 -10.393 20.000 3 -OEX var_1 O1 CA1 O5 MN3 -78.025 20.000 3 +OEX O5 MN1 O3 89.997 6.218 +OEX O5 MN1 O1 90.683 6.849 +OEX O3 MN1 O1 90.683 6.849 +OEX O2 MN2 O3 90.01 6.537 +OEX O2 MN2 O1 90.01 6.537 +OEX O3 MN2 O1 90.01 6.537 +OEX O4 MN3 O5 90.01 6.548 +OEX O4 MN3 O2 90.01 6.548 +OEX O4 MN3 O3 180.0 10.174 +OEX O5 MN3 O2 90.01 6.548 +OEX O5 MN3 O3 90.01 6.548 +OEX O2 MN3 O3 90.01 6.548 +OEX O4 MN4 O5 90.01 6.544 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OEX chir_01 O1 CA1 MN1 MN2 negativ . . . . . -OEX chir_02 O3 MN1 MN2 MN3 positiv . . . . . -OEX chir_03 O5 CA1 MN3 MN4 positiv . . . . . -OEX chir_04 CA1 O5 . O1 cross1 . . . . . -OEX chir_05 MN1 O3 . O1 cross1 . . . . . -OEX chir_06 MN2 O3 . O1 cross4 O2 . . . . -OEX chir_07 MN3 O5 . O2 cross4 O4 . O3 . . -OEX chir_08 MN4 O5 . O4 cross1 . . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OEX servalcat 0.4.62 'optimization tool' diff --git a/o/OEY.cif b/o/OEY.cif index 8c440b3a23..ec8508fbf8 100644 --- a/o/OEY.cif +++ b/o/OEY.cif @@ -7,81 +7,260 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEY OEY 'CA-MN4-O6 CLUSTER ' NON-POLYMER 11 11 . +OEY OEY oey NON-POLYMER 1 1 '.' data_comp_OEY +_chem_comp.id OEY +_chem_comp.name "CA-MN4-O6 CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Ca Mn4 O6" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2017-01-04 +_chem_comp.pdbx_modified_date 2017-05-30 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 355.827 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code OEY +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 5WS6 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBJ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -OEY O4 O O2 0.000 -0.003 0.003 0.005 -OEY MN4 MN MN 0.000 -1.622 -1.211 -0.240 -OEY O5 O O 0.000 -0.368 -2.050 -1.990 -OEY O6 O O 0.000 -0.448 -3.031 -2.933 -OEY CA1 CA CA 0.000 1.456 -3.468 -0.802 -OEY MN1 MN MN 0.000 1.175 -2.343 -4.191 -OEY MN3 MN MN 0.000 0.500 -0.232 -1.842 -OEY O2 O O 0.000 2.056 -0.909 -1.108 -OEY O3 O O 0.000 1.426 -0.470 -3.705 -OEY MN2 MN MN 0.000 3.000 -1.070 -2.764 -OEY O1 O O 0.000 2.548 -2.864 -3.060 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -OEY O4 n/a MN4 START -OEY MN4 O4 O5 . -OEY O5 MN4 O6 . -OEY O6 O5 MN3 . -OEY CA1 O6 . . -OEY MN1 O6 . . -OEY MN3 O6 O3 . -OEY O2 MN3 . . -OEY O3 MN3 MN2 . -OEY MN2 O3 O1 . -OEY O1 MN2 . END -OEY O1 CA1 . ADD -OEY O1 MN1 . ADD -OEY CA1 O2 . ADD -OEY MN1 O3 . ADD -OEY O2 MN2 . ADD -OEY MN3 O4 . ADD -OEY MN3 O5 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +OEY O1 O1 O O 0 1 N N N N N N 26.735 -37.307 -61.270 O1 OEY 1 +OEY CA1 CA1 CA CA 0 0 N N N N N N 27.979 -37.513 -59.060 CA1 OEY 2 +OEY MN1 MN1 MN MN 0 0 N N N N N N 25.275 -36.310 -60.766 MN1 OEY 3 +OEY O2 O2 O O 0 1 N N N N N N 28.619 -35.479 -60.600 O2 OEY 4 +OEY MN2 MN2 MN MN 0 0 N N N N N N 27.582 -35.967 -62.080 MN2 OEY 5 +OEY O3 O3 O O 0 1 N N N N N N 26.202 -34.681 -61.469 O3 OEY 6 +OEY MN3 MN3 MN MN 0 0 N N R N N N 27.510 -34.077 -59.953 MN3 OEY 7 +OEY O4 O4 O O 0 1 N N N N N N 29.003 -33.453 -58.917 O4 OEY 8 +OEY MN4 MN4 MN MN 0 0 N N N N N N 27.905 -33.849 -57.279 MN4 OEY 9 +OEY O5 O5 O O 0 1 N N N N N N 26.755 -35.356 -58.586 O5 OEY 10 +OEY O6 O6 O O 0 1 N N N N N N 25.487 -36.068 -58.521 O6 OEY 11 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OEY O1 MN1 single 1.844 0.020 1.844 0.020 -OEY O1 MN2 single 1.812 0.020 1.812 0.020 -OEY MN1 O3 single 1.947 0.020 1.947 0.020 -OEY MN1 O6 single 2.165 0.020 2.165 0.020 -OEY O2 MN2 single 1.857 0.020 1.857 0.020 -OEY O2 MN3 single 1.848 0.020 1.848 0.020 -OEY MN2 O3 single 1.923 0.020 1.923 0.020 -OEY O3 MN3 single 2.097 0.020 2.097 0.020 -OEY MN3 O4 single 1.925 0.020 1.925 0.020 -OEY MN3 O5 single 2.016 0.020 2.016 0.020 -OEY MN4 O4 single 2.035 0.020 2.035 0.020 -OEY O5 MN4 single 2.311 0.020 2.311 0.020 -OEY O6 O5 single 1.377 0.020 1.377 0.020 -OEY O1 CA1 single 2.581 0.020 2.581 0.020 -OEY CA1 O6 single 2.888 0.020 2.888 0.020 -OEY MN3 O6 single 3.161 0.020 3.161 0.020 -OEY CA1 O2 single 2.640 0.020 2.640 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +OEY O1 MN1 SING N N 1 1.92 0.03 1.92 0.03 +OEY O1 MN2 SING N N 2 1.92 0.05 1.92 0.05 +OEY MN1 O3 SING N N 3 1.89 0.03 1.89 0.03 +OEY MN1 O6 SING N N 4 1.89 0.03 1.89 0.03 +OEY O2 MN2 SING N N 5 1.92 0.05 1.92 0.05 +OEY O2 MN3 SING N N 6 1.92 0.05 1.92 0.05 +OEY MN2 O3 SING N N 7 1.92 0.05 1.92 0.05 +OEY O3 MN3 SING N N 8 1.92 0.05 1.92 0.05 +OEY MN3 O4 SING N N 9 1.92 0.05 1.92 0.05 +OEY MN3 O5 SING N N 10 1.92 0.05 1.92 0.05 +OEY O4 MN4 SING N N 11 1.92 0.05 1.92 0.05 +OEY MN4 O5 SING N N 12 1.92 0.05 1.92 0.05 +OEY O5 O6 SING N N 13 0.00 0.00 0.00 0.00 +OEY O5 CA1 SING N N 14 2.4 0.1 2.4 0.1 +OEY O1 CA1 SING N N 15 2.4 0.1 2.4 0.1 +OEY O2 CA1 SING N N 16 2.4 0.1 2.4 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +OEY InChI InChI 1.03 InChI=1S/Ca.4Mn.O2.4O/c;;;;;1-2;;;;/q;;;;+1;-1;;;; +OEY InChIKey InChI 1.03 VXLJVOKMVCJEPF-UHFFFAOYSA-N +OEY SMILES_CANONICAL CACTVS 3.385 O1[Mn]O[O]23[Ca]O[Mn@]2(O[Mn]1)O[Mn]3 +OEY SMILES CACTVS 3.385 O1[Mn]O[O]23[Ca]O[Mn]2(O[Mn]1)O[Mn]3 +OEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O1O23[Ca]4O5[Mn]1O6[Mn]5O4[Mn]62O[Mn]3 +OEY SMILES "OpenEye OEToolkits" 2.0.6 O1O23[Ca]4O5[Mn]1O6[Mn]5O4[Mn]62O[Mn]3 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +OEY 'Create component' 2017-01-04 PDBJ +OEY 'Initial release' 2017-03-15 RCSB +OEY 'Modify linking type' 2017-05-30 PDBJ + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +OEY O1 O 3.513 -1.905 1 +OEY CA1 Ca 3.000 -0.496 2 +OEY MN1 Mn 5.572 -1.018 3 +OEY O2 O 4.410 0.017 4 +OEY MN2 Mn 4.923 -1.393 5 +OEY O3 O 7.670 -1.781 6 +OEY MN3 Mn 8.059 -0.332 7 +OEY O4 O 3.384 2.836 8 +OEY MN4 Mn 1.974 2.323 9 +OEY O5 O 5.960 0.431 10 +OEY O6 O 4.855 1.905 11 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +OEY O1 MN1 SINGLE NONE 1 +OEY O1 MN2 SINGLE NONE 2 +OEY MN1 O3 SINGLE NONE 3 +OEY MN1 O6 SINGLE NONE 4 +OEY O2 MN2 SINGLE NONE 5 +OEY O2 MN3 SINGLE NONE 6 +OEY MN2 O3 SINGLE NONE 7 +OEY O3 MN3 SINGLE NONE 8 +OEY MN3 O4 SINGLE NONE 9 +OEY MN3 O5 SINGLE NONE 10 +OEY O4 MN4 SINGLE NONE 11 +OEY O5 MN4 SINGLE BEGINWEDGE 12 +OEY O5 O6 SINGLE NONE 13 +OEY O5 CA1 SINGLE NONE 14 +OEY O1 CA1 SINGLE NONE 15 +OEY O2 CA1 SINGLE NONE 16 + +_pdbe_chem_comp_substructure.comp_id OEY +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Mn-4]2[O+6]3[Ca-5]4[O+6]5[Mn-6]3[O+6]2[Mn@OH17-5]52O[Mn-][O@+3]142' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/Ca.4Mn.O2.4O/c;;;;;1-2;;;;/q-5;-6;-5;-3;-1;+2;;3*+6' +_pdbe_chem_comp_substructure.substructure_inchikeys BABQVYDQPNLXAR-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +OEY O1 S1 1 +OEY CA1 S1 1 +OEY MN1 S1 1 +OEY O2 S1 1 +OEY MN2 S1 1 +OEY O3 S1 1 +OEY MN3 S1 1 +OEY O4 S1 1 +OEY MN4 S1 1 +OEY O5 S1 1 +OEY O6 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id OEY +_pdbe_chem_comp_rdkit_properties.exactmw 355.684 +_pdbe_chem_comp_rdkit_properties.amw 355.824 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 6 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 11 +_pdbe_chem_comp_rdkit_properties.NumAtoms 11 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 11 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 96.998 +_pdbe_chem_comp_rdkit_properties.tpsa 26.560 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.801 +_pdbe_chem_comp_rdkit_properties.CrippenMR 12.264 +_pdbe_chem_comp_rdkit_properties.chi0v 11.599 +_pdbe_chem_comp_rdkit_properties.chi1v 11.372 +_pdbe_chem_comp_rdkit_properties.chi2v 34.078 +_pdbe_chem_comp_rdkit_properties.chi3v 34.078 +_pdbe_chem_comp_rdkit_properties.chi4v 58.362 +_pdbe_chem_comp_rdkit_properties.chi0n 4.668 +_pdbe_chem_comp_rdkit_properties.chi1n 2.884 +_pdbe_chem_comp_rdkit_properties.chi2n 2.194 +_pdbe_chem_comp_rdkit_properties.chi3n 2.194 +_pdbe_chem_comp_rdkit_properties.chi4n 1.704 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.098 +_pdbe_chem_comp_rdkit_properties.kappa1 6.631 +_pdbe_chem_comp_rdkit_properties.kappa2 1.471 +_pdbe_chem_comp_rdkit_properties.kappa3 0.328 +_pdbe_chem_comp_rdkit_properties.Phi 0.887 + +_pdbe_chem_comp_external_mappings.comp_id OEY +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id OEY + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +OEY O1 -1.557 0.183 0.480 ETKDGv3 1 +OEY CA1 -0.232 0.279 2.077 ETKDGv3 2 +OEY MN1 -1.384 1.397 -0.984 ETKDGv3 3 +OEY O2 -0.424 -1.549 0.443 ETKDGv3 4 +OEY MN2 -1.881 -0.970 -0.072 ETKDGv3 5 +OEY O3 -1.019 -0.192 -1.570 ETKDGv3 6 +OEY MN3 2.243 -0.428 -0.744 ETKDGv3 7 +OEY O4 1.597 -1.251 -0.018 ETKDGv3 8 +OEY MN4 2.341 -0.199 -1.051 ETKDGv3 9 +OEY O5 0.187 0.823 1.092 ETKDGv3 10 +OEY O6 0.129 1.905 0.346 ETKDGv3 11 loop_ _chem_comp_angle.comp_id @@ -90,92 +269,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OEY MN4 O4 MN3 91.576 3.000 -OEY O4 MN4 O5 90.000 3.000 -OEY MN4 O5 O6 138.678 3.000 -OEY MN4 O5 MN3 81.697 3.000 -OEY O6 O5 MN3 136.551 3.000 -OEY O5 O6 CA1 63.694 3.000 -OEY O5 O6 MN1 96.684 3.000 -OEY O5 O6 MN3 26.012 3.000 -OEY CA1 O6 MN1 88.753 3.000 -OEY CA1 O6 MN3 70.880 3.000 -OEY MN1 O6 MN3 71.581 3.000 -OEY O6 CA1 O1 72.000 3.000 -OEY O6 CA1 O2 72.000 3.000 -OEY O1 CA1 O2 144.000 3.000 -OEY O6 MN1 O1 90.000 3.000 -OEY O6 MN1 O3 90.000 3.000 -OEY O1 MN1 O3 90.000 3.000 -OEY O6 MN3 O2 93.434 3.000 -OEY O6 MN3 O3 74.101 3.000 -OEY O6 MN3 O4 111.170 3.000 -OEY O6 MN3 O5 17.436 3.000 -OEY O2 MN3 O3 85.283 3.000 -OEY O4 MN3 O5 93.811 3.000 -OEY O2 MN3 O4 85.084 3.000 -OEY O3 MN3 O4 169.285 3.000 -OEY O2 MN3 O5 93.779 3.000 -OEY O3 MN3 O5 91.493 3.000 -OEY MN3 O2 CA1 101.631 3.000 -OEY MN3 O2 MN2 97.095 3.000 -OEY CA1 O2 MN2 98.641 3.000 -OEY MN3 O3 MN2 87.270 3.000 -OEY MN3 O3 MN1 105.385 3.000 -OEY MN2 O3 MN1 85.650 3.000 -OEY O3 MN2 O1 90.000 3.000 -OEY O3 MN2 O2 90.000 3.000 -OEY O1 MN2 O2 90.000 3.000 -OEY MN2 O1 CA1 102.056 3.000 -OEY MN2 O1 MN1 92.026 3.000 -OEY CA1 O1 MN1 106.466 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OEY var_1 O6 O5 MN4 O4 0.000 20.000 3 -OEY var_2 MN4 O5 O6 MN3 151.970 20.000 3 -OEY var_3 MN1 O6 CA1 O1 0.000 20.000 3 -OEY var_4 MN2 O2 CA1 O1 0.000 20.000 3 -OEY var_5 CA1 O6 MN1 O1 0.000 20.000 3 -OEY var_6 MN3 O3 MN1 O6 0.000 20.000 3 -OEY var_7 O5 O6 MN3 O3 175.779 20.000 3 -OEY var_8 O6 MN3 O4 MN4 -28.358 20.000 3 -OEY var_9 O6 MN3 O5 MN4 -161.725 20.000 3 -OEY var_10 O6 MN3 O2 CA1 -24.054 20.000 3 -OEY var_11 MN3 O2 MN2 O3 0.000 20.000 3 -OEY var_12 O6 MN3 O3 MN2 -97.434 20.000 3 -OEY var_13 MN3 O3 MN2 O2 0.000 20.000 3 -OEY var_14 CA1 O1 MN2 O2 0.000 20.000 3 -OEY var_15 MN1 O1 CA1 O6 0.000 20.000 3 -OEY var_16 CA1 O1 MN1 O6 0.000 20.000 3 +OEY O5 CA1 O1 63.908 5.0 +OEY O5 CA1 O2 35.381 5.0 +OEY O1 CA1 O2 36.466 5.0 +OEY O1 MN1 O3 90.683 6.849 +OEY O1 MN1 O6 90.683 6.849 +OEY O3 MN1 O6 89.997 6.218 +OEY O1 MN2 O2 90.01 6.546 +OEY O1 MN2 O3 90.01 6.546 +OEY O2 MN2 O3 90.01 6.546 +OEY O4 MN3 O5 90.01 6.548 +OEY O4 MN3 O2 90.01 6.548 +OEY O4 MN3 O3 173.006 7.467 +OEY O5 MN3 O2 90.01 6.548 +OEY O5 MN3 O3 90.01 6.548 +OEY O2 MN3 O3 90.01 6.548 +OEY O4 MN4 O5 90.01 6.559 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OEY chir_01 O1 CA1 MN1 MN2 negativ . . . . . -OEY chir_02 O2 CA1 MN2 MN3 negativ . . . . . -OEY chir_03 O3 MN1 MN2 MN3 positiv . . . . . -OEY chir_04 O5 MN3 MN4 O6 negativ . . . . . -OEY chir_05 O6 CA1 MN1 MN3 positiv . . . . . -OEY chir_06 CA1 . . O1 cross5 O6 O2 . . . -OEY chir_07 MN1 O6 . O1 cross4 O3 . . . . -OEY chir_08 MN2 O3 . O1 cross4 O2 . . . . -OEY chir_09 MN4 O4 . O5 cross1 . . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OEY servalcat 0.4.62 'optimization tool' diff --git a/o/OFE.cif b/o/OFE.cif index 2069b55991..f2c72c9e85 100644 --- a/o/OFE.cif +++ b/o/OFE.cif @@ -7,34 +7,212 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OFE OFE '. ' NON-POLYMER 2 2 . +OFE OFE ofe NON-POLYMER 1 1 '.' data_comp_OFE +_chem_comp.id OFE +_chem_comp.name "Iron(II) oxide" +_chem_comp.type non-polymer +_chem_comp.formula "Fe O" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "ferrous oxide" +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2011-05-20 +_chem_comp.pdbx_modified_date 2021-03-01 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 71.844 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code OFE +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 2YJJ +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -OFE O O OH1 0.000 -OFE FE FE FE 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -OFE O n/a FE START -OFE FE O . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +OFE FE FE FE FE 0 0 N N N N N N 4.412 -0.292 53.716 FE OFE 1 +OFE O O O O 0 1 N N N N N N 4.395 -0.253 51.482 O OFE 2 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OFE FE O metal 2.150 0.040 2.150 0.040 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +OFE FE O DOUB N N 1 1.98 0.06 1.98 0.06 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +OFE SMILES ACDLabs 12.01 "[Fe]=O" +OFE SMILES_CANONICAL CACTVS 3.370 O=[Fe] +OFE SMILES CACTVS 3.370 O=[Fe] +OFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 O=[Fe] +OFE SMILES "OpenEye OEToolkits" 1.7.2 O=[Fe] +OFE InChI InChI 1.03 InChI=1S/Fe.O +OFE InChIKey InChI 1.03 UQSXHKLRYXJYBZ-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +OFE "SYSTEMATIC NAME" ACDLabs 12.01 oxoiron +OFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 oxidanylideneiron + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +OFE 'Create component' 2011-05-20 EBI +OFE 'Modify descriptor' 2011-06-04 RCSB +OFE 'Modify synonyms' 2021-03-01 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id OFE +_pdbx_chem_comp_synonyms.name "ferrous oxide" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id OFE +_pdbe_chem_comp_synonyms.name 'ferrous oxide' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +OFE FE Fe 3.000 0.000 1 +OFE O O 4.500 0.000 2 + +_pdbe_chem_comp_bond_depiction.comp_id OFE +_pdbe_chem_comp_bond_depiction.atom_id_1 FE +_pdbe_chem_comp_bond_depiction.atom_id_2 O +_pdbe_chem_comp_bond_depiction.value_order DOUBLE +_pdbe_chem_comp_bond_depiction.bond_dir NONE +_pdbe_chem_comp_bond_depiction.pdbx_ordinal 1 + +_pdbe_chem_comp_rdkit_properties.comp_id OFE +_pdbe_chem_comp_rdkit_properties.exactmw 71.930 +_pdbe_chem_comp_rdkit_properties.amw 71.844 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 20.679 +_pdbe_chem_comp_rdkit_properties.tpsa 17.070 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.121 +_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 +_pdbe_chem_comp_rdkit_properties.chi0v 1.866 +_pdbe_chem_comp_rdkit_properties.chi1v 0.595 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 0.762 +_pdbe_chem_comp_rdkit_properties.chi1n 0.144 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.319 +_pdbe_chem_comp_rdkit_properties.kappa1 2.319 +_pdbe_chem_comp_rdkit_properties.kappa2 1.319 +_pdbe_chem_comp_rdkit_properties.kappa3 1.450 +_pdbe_chem_comp_rdkit_properties.Phi 1.530 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +OFE UniChem PDBe OFE +OFE UniChem ChEBI 50820 +OFE UniChem eMolecules 504746 +OFE UniChem SureChEMBL SCHEMBL15261 +OFE UniChem PubChem 14945 +OFE UniChem ACTor 1332-37-2 +OFE UniChem ACTor 1345-25-1 +OFE UniChem ACTor 171544-35-7 +OFE UniChem Nikkaji J43.819G +OFE UniChem ChemicalBook CB6715199 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +OFE FE 0.824 0.000 0.000 ETKDGv3 1 +OFE O -0.824 0.000 0.000 ETKDGv3 2 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OFE servalcat 0.4.62 'optimization tool' diff --git a/o/OFO.cif b/o/OFO.cif index 0b19abac17..27c19870b3 100644 --- a/o/OFO.cif +++ b/o/OFO.cif @@ -7,23 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OFO OFO 'HYDROXY DIIRON-OXO MOIETY ' NON-POLYMER 5 4 . +OFO OFO "HYDROXY DIIRON-OXO MOIETY" NON-POLYMER 3 2 . data_comp_OFO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OFO OH O OH1 0.000 0.000 0.000 0.000 -OFO HO H H 0.000 0.840 0.000 -0.434 -OFO FE2 FE FE 0.000 -1.467 0.000 -1.026 -OFO O O O2 0.000 -2.932 0.000 -2.053 -OFO FE1 FE FE 0.000 -2.373 0.000 -3.753 +OFO FE1 FE1 FE FE 2.00 22.116 44.935 11.678 +OFO FE2 FE2 FE FE 3.00 19.689 45.822 13.860 +OFO O O O O -2 21.109 46.152 12.520 +OFO OH OH O O -1 19.295 47.812 13.933 +OFO HO HO H H 0 18.438 47.936 13.938 loop_ _chem_comp_tree.comp_id @@ -31,25 +33,34 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -OFO OH n/a FE2 START -OFO HO OH . . -OFO FE2 OH O . -OFO O FE2 FE1 . -OFO FE1 O . END +OFO OH n/a FE2 START +OFO HO OH . . +OFO FE2 OH O . +OFO O FE2 FE1 . +OFO FE1 O . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OFO O O +OFO OH O(H) +OFO HO H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OFO FE1 O single 1.870 0.020 1.870 0.020 -OFO O FE2 single 1.870 0.020 1.870 0.020 -OFO FE2 OH single 1.970 0.020 1.970 0.020 -OFO HO OH single 0.970 0.012 0.967 0.020 +OFO FE1 O SING n 1.79 0.01 1.79 0.01 +OFO O FE2 SING n 1.98 0.09 1.98 0.09 +OFO FE2 OH SING n 2.03 0.08 2.03 0.08 +OFO OH HO SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -58,29 +69,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OFO HO OH FE2 120.000 3.000 -OFO OH FE2 O 180.000 3.000 -OFO FE2 O FE1 120.000 3.000 +OFO FE2 OH HO 109.47 5.0 +OFO OH FE2 O 90.017 8.786 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OFO var_1 HO OH FE2 O 180.000 20.000 1 -OFO var_2 FE1 O FE2 OH 180.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OFO acedrg 289 "dictionary generator" +OFO acedrg_database 12 "data source" +OFO rdkit 2019.09.1 "Chemoinformatics tool" +OFO servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -OFO chir_01 FE2 OH O . cross0 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OFO servalcat 0.4.62 'optimization tool' diff --git a/o/OHX.cif b/o/OHX.cif index 836bd10d67..8c5748936e 100644 --- a/o/OHX.cif +++ b/o/OHX.cif @@ -7,37 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OHX OHX 'osmium(III)hexammine ' NON-POLYMER 19 7 . +OHX OHX "osmium (III) hexammine" NON-POLYMER 18 6 . data_comp_OHX + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OHX N6 N NT2 0.000 0.902 -1.798 -0.551 -OHX HN6 H H 0.000 0.558 -2.114 -1.446 -OHX HN6A H H 0.000 1.908 -1.712 -0.561 -OHX OS OS OS 0.000 0.001 0.004 0.004 -OHX N5 N NT2 0.000 -1.381 -0.209 -1.550 -OHX HN5A H H 0.000 -2.316 -0.002 -1.233 -OHX HN5 H H 0.000 -1.332 -1.132 -1.954 -OHX N2 N NT2 0.000 1.284 1.041 -1.279 -OHX HN2A H H 0.000 2.234 0.714 -1.182 -OHX HN2 H H 0.000 1.227 2.036 -1.121 -OHX N3 N NT2 0.000 -1.282 -1.033 1.287 -OHX HN3A H H 0.000 -1.225 -2.029 1.129 -OHX HN3 H H 0.000 -2.232 -0.706 1.190 -OHX N4 N NT2 0.000 1.382 0.216 1.558 -OHX HN4A H H 0.000 2.318 0.009 1.241 -OHX HN4 H H 0.000 1.132 -0.362 2.346 -OHX N1 N NT2 0.000 -0.901 1.806 0.559 -OHX HN1A H H 0.000 -1.906 1.719 0.569 -OHX HN1 H H 0.000 -0.608 2.558 -0.046 +OHX OS OS OS OS 6.00 74.152 -4.460 29.677 +OHX N1 N1 N N -1 75.311 -3.034 28.746 +OHX N2 N2 N N -1 73.647 -5.251 27.843 +OHX N3 N3 N N -1 74.658 -3.667 31.510 +OHX N4 N4 N N -1 75.782 -5.716 29.767 +OHX N5 N5 N N -1 72.521 -3.203 29.589 +OHX N6 N6 N N -1 72.991 -5.886 30.606 +OHX HN1 HN1 H H 0 74.868 -2.698 28.049 +OHX HN1A HN1A H H 0 76.062 -3.411 28.446 +OHX HN2 HN2 H H 0 72.883 -5.706 27.916 +OHX HN2A HN2A H H 0 74.285 -5.815 27.577 +OHX HN3 HN3 H H 0 74.021 -3.103 31.776 +OHX HN3A HN3A H H 0 75.423 -3.214 31.437 +OHX HN4 HN4 H H 0 75.573 -6.443 30.239 +OHX HN4A HN4A H H 0 76.456 -5.299 30.178 +OHX HN5 HN5 H H 0 71.846 -3.620 29.181 +OHX HN5A HN5A H H 0 72.730 -2.477 29.115 +OHX HN6 HN6 H H 0 72.240 -5.509 30.907 +OHX HN6A HN6A H H 0 73.434 -6.223 31.303 loop_ _chem_comp_tree.comp_id @@ -45,53 +47,77 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -OHX N6 n/a OS START -OHX HN6 N6 . . -OHX HN6A N6 . . -OHX OS N6 N1 . -OHX N5 OS HN5 . -OHX HN5A N5 . . -OHX HN5 N5 . . -OHX N2 OS HN2 . -OHX HN2A N2 . . -OHX HN2 N2 . . -OHX N3 OS HN3 . -OHX HN3A N3 . . -OHX HN3 N3 . . -OHX N4 OS HN4 . -OHX HN4A N4 . . -OHX HN4 N4 . . -OHX N1 OS HN1 . -OHX HN1A N1 . . -OHX HN1 N1 . END +OHX N6 n/a OS START +OHX HN6 N6 . . +OHX HN6A N6 . . +OHX OS N6 N1 . +OHX N5 OS HN5 . +OHX HN5A N5 . . +OHX HN5 N5 . . +OHX N2 OS HN2 . +OHX HN2A N2 . . +OHX HN2 N2 . . +OHX N3 OS HN3 . +OHX HN3A N3 . . +OHX HN3 N3 . . +OHX N4 OS HN4 . +OHX HN4A N4 . . +OHX HN4 N4 . . +OHX N1 OS HN1 . +OHX HN1A N1 . . +OHX HN1 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OHX N1 N(H)2 +OHX N2 N(H)2 +OHX N3 N(H)2 +OHX N4 N(H)2 +OHX N5 N(H)2 +OHX N6 N(H)2 +OHX HN1 H(NH) +OHX HN1A H(NH) +OHX HN2 H(NH) +OHX HN2A H(NH) +OHX HN3 H(NH) +OHX HN3A H(NH) +OHX HN4 H(NH) +OHX HN4A H(NH) +OHX HN5 H(NH) +OHX HN5A H(NH) +OHX HN6 H(NH) +OHX HN6A H(NH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OHX N1 OS single 2.090 0.020 2.090 0.020 -OHX N2 OS single 2.090 0.020 2.090 0.020 -OHX N3 OS single 2.090 0.020 2.090 0.020 -OHX N4 OS single 2.090 0.020 2.090 0.020 -OHX N5 OS single 2.090 0.020 2.090 0.020 -OHX OS N6 single 2.090 0.020 2.090 0.020 -OHX HN1 N1 single 1.036 0.016 0.914 0.007 -OHX HN1A N1 single 1.036 0.016 0.914 0.007 -OHX HN2 N2 single 1.036 0.016 0.914 0.007 -OHX HN2A N2 single 1.036 0.016 0.914 0.007 -OHX HN3 N3 single 1.036 0.016 0.914 0.007 -OHX HN3A N3 single 1.036 0.016 0.914 0.007 -OHX HN4 N4 single 1.036 0.016 0.914 0.007 -OHX HN4A N4 single 1.036 0.016 0.914 0.007 -OHX HN5 N5 single 1.036 0.016 0.914 0.007 -OHX HN5A N5 single 1.036 0.016 0.914 0.007 -OHX HN6 N6 single 1.036 0.016 0.914 0.007 -OHX HN6A N6 single 1.036 0.016 0.914 0.007 +OHX N2 OS SING n 2.06 0.06 2.06 0.06 +OHX N1 OS SING n 2.06 0.06 2.06 0.06 +OHX N5 OS SING n 2.06 0.06 2.06 0.06 +OHX OS N4 SING n 2.06 0.06 2.06 0.06 +OHX OS N6 SING n 2.06 0.06 2.06 0.06 +OHX OS N3 SING n 2.06 0.06 2.06 0.06 +OHX N1 HN1 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N1 HN1A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N2 HN2 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N2 HN2A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N3 HN3 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N3 HN3A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N4 HN4 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N4 HN4A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N5 HN5 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N5 HN5A SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N6 HN6 SINGLE n 1.013 0.0120 0.892 0.0200 +OHX N6 HN6A SINGLE n 1.013 0.0120 0.892 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,68 +126,53 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OHX HN6 N6 HN6A 109.500 3.000 -OHX HN6 N6 OS 109.500 3.000 -OHX HN6A N6 OS 109.500 3.000 -OHX N6 OS N5 90.000 3.000 -OHX N6 OS N2 90.000 3.000 -OHX N6 OS N3 90.000 3.000 -OHX N6 OS N4 90.000 3.000 -OHX N6 OS N1 180.000 3.000 -OHX N5 OS N2 90.000 3.000 -OHX N5 OS N3 90.000 3.000 -OHX N2 OS N3 180.000 3.000 -OHX N5 OS N4 180.000 3.000 -OHX N2 OS N4 90.000 3.000 -OHX N3 OS N4 90.000 3.000 -OHX N5 OS N1 90.000 3.000 -OHX N2 OS N1 90.000 3.000 -OHX N3 OS N1 90.000 3.000 -OHX N4 OS N1 90.000 3.000 -OHX OS N5 HN5A 109.500 3.000 -OHX OS N5 HN5 109.500 3.000 -OHX HN5A N5 HN5 109.500 3.000 -OHX OS N2 HN2A 109.500 3.000 -OHX OS N2 HN2 109.500 3.000 -OHX HN2A N2 HN2 109.500 3.000 -OHX OS N3 HN3A 109.500 3.000 -OHX OS N3 HN3 109.500 3.000 -OHX HN3A N3 HN3 109.500 3.000 -OHX OS N4 HN4A 109.500 3.000 -OHX OS N4 HN4 109.500 3.000 -OHX HN4A N4 HN4 109.500 3.000 -OHX OS N1 HN1A 109.500 3.000 -OHX OS N1 HN1 109.500 3.000 -OHX HN1A N1 HN1 109.500 3.000 +OHX OS N2 HN2 109.47 5.0 +OHX OS N2 HN2A 109.47 5.0 +OHX OS N1 HN1 109.47 5.0 +OHX OS N1 HN1A 109.47 5.0 +OHX OS N5 HN5 109.47 5.0 +OHX OS N5 HN5A 109.47 5.0 +OHX OS N4 HN4 109.47 5.0 +OHX OS N4 HN4A 109.47 5.0 +OHX OS N6 HN6 109.47 5.0 +OHX OS N6 HN6A 109.47 5.0 +OHX OS N3 HN3 109.47 5.0 +OHX OS N3 HN3A 109.47 5.0 +OHX HN1 N1 HN1A 108.363 3.00 +OHX HN2 N2 HN2A 108.363 3.00 +OHX HN3 N3 HN3A 108.363 3.00 +OHX HN4 N4 HN4A 108.363 3.00 +OHX HN5 N5 HN5A 108.363 3.00 +OHX HN6 N6 HN6A 108.363 3.00 +OHX N6 OS N3 90.233 8.355 +OHX N6 OS N2 90.233 8.355 +OHX N6 OS N4 90.233 8.355 +OHX N6 OS N1 174.373 9.369 +OHX N6 OS N5 90.233 8.355 +OHX N3 OS N2 174.373 9.369 +OHX N3 OS N4 90.233 8.355 +OHX N3 OS N1 90.233 8.355 +OHX N3 OS N5 90.233 8.355 +OHX N2 OS N4 90.233 8.355 +OHX N2 OS N1 90.233 8.355 +OHX N2 OS N5 90.233 8.355 +OHX N4 OS N1 90.233 8.355 +OHX N4 OS N5 174.373 9.369 +OHX N1 OS N5 90.233 8.355 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OHX var_1 HN6A N6 OS N1 177.880 20.000 3 -OHX var_2 N6 OS N5 HN5 11.005 20.000 3 -OHX var_3 N6 OS N2 HN2 -168.929 20.000 3 -OHX var_4 N6 OS N3 HN3 -134.952 20.000 3 -OHX var_5 N6 OS N4 HN4 -78.893 20.000 3 -OHX var_6 N6 OS N1 HN1 -121.725 20.000 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OHX acedrg 290 "dictionary generator" +OHX acedrg_database 12 "data source" +OHX rdkit 2019.09.1 "Chemoinformatics tool" +OHX servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OHX chir_01 OS N6 N1 N3 cross4 N5 N2 N4 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OHX servalcat 0.4.62 'optimization tool' diff --git a/o/OL3.cif b/o/OL3.cif index 16293b519e..5dae4e1e7c 100644 --- a/o/OL3.cif +++ b/o/OL3.cif @@ -7,126 +7,125 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OL3 OL3 'N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O' NON-POLYMER 108 60 . +OL3 OL3 N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine NON-POLYMER 101 56 . data_comp_OL3 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OL3 O01 O O 0.000 0.174 -0.074 -0.019 -OL3 C01 C C 0.000 -0.427 -1.145 -0.345 -OL3 C05 C CH2 0.000 -0.211 -1.698 -1.751 -OL3 H14 H H 0.000 -0.879 -2.553 -1.929 -OL3 H15 H H 0.000 0.833 -2.017 -1.877 -OL3 C06 C CH2 0.000 -0.536 -0.564 -2.767 -OL3 H12 H H 0.000 -0.221 -0.918 -3.760 -OL3 H13 H H 0.000 0.069 0.310 -2.482 -OL3 C07 C CH2 0.000 -2.033 -0.166 -2.809 -OL3 H10 H H 0.000 -2.353 0.177 -1.813 -OL3 H11 H H 0.000 -2.638 -1.035 -3.107 -OL3 C08 C CH2 0.000 -2.218 0.928 -3.793 -OL3 H8 H H 0.000 -1.860 0.609 -4.783 -OL3 H9 H H 0.000 -1.661 1.821 -3.473 -OL3 C09 C CH1 0.000 -3.748 1.263 -3.872 -OL3 H7 H H 0.000 -4.076 1.375 -2.828 -OL3 S01 S S2 0.000 -4.867 0.074 -4.596 -OL3 C10 C CH2 0.000 -6.216 1.245 -4.580 -OL3 H4 H H 0.000 -6.656 1.314 -3.575 -OL3 H3 H H 0.000 -6.994 0.948 -5.300 -OL3 C12 C CH1 0.000 -4.087 2.605 -4.554 -OL3 H6 H H 0.000 -3.870 3.446 -3.879 -OL3 C11 C CH1 0.000 -5.635 2.613 -4.984 -OL3 H2 H H 0.000 -6.185 3.444 -4.518 -OL3 N03 N NH1 0.000 -5.575 2.748 -6.419 -OL3 H1 H H 0.000 -6.378 2.829 -7.009 -OL3 N02 N NH1 0.000 -3.431 2.802 -5.847 -OL3 H5 H H 0.000 -2.449 2.955 -5.963 -OL3 C13 C C 0.000 -4.316 2.751 -6.861 -OL3 O04 O O 0.000 -3.994 2.922 -8.070 -OL3 N01 N NH1 0.000 -0.876 -2.024 0.510 -OL3 H16 H H 0.000 -0.989 -2.992 0.288 -OL3 C02 C CH2 0.000 -1.189 -1.481 1.778 -OL3 H17 H H 0.000 -2.108 -1.899 2.216 -OL3 H18 H H 0.000 -1.250 -0.382 1.779 -OL3 C37 C CH2 0.000 -0.017 -1.915 2.579 -OL3 H19 H H 0.000 0.900 -1.593 2.063 -OL3 H20 H H 0.000 -0.028 -3.012 2.654 -OL3 C04 C CH1 0.000 -0.053 -1.339 3.903 -OL3 H21 H H 0.000 -0.440 -2.272 4.340 -OL3 O03 O O2 0.000 -1.172 -0.680 4.198 -OL3 CO4 CO CO 0.000 -1.343 0.138 5.996 -OL3 O15 O OH1 0.000 -2.077 1.914 5.043 -OL3 HO15 H H 0.000 -2.162 1.951 4.078 -OL3 N07 N NR6 0.000 -3.539 -0.463 6.259 -OL3 C40 C CR16 0.000 -4.590 0.350 6.738 -OL3 H26 H H 0.000 -4.394 1.358 7.073 -OL3 C41 C CR16 0.000 -5.850 -0.154 6.771 -OL3 H25 H H 0.000 -6.626 0.351 7.329 -OL3 C42 C CR16 0.000 -6.115 -1.256 6.119 -OL3 H24 H H 0.000 -7.068 -1.749 6.246 -OL3 C43 C CR16 0.000 -5.149 -1.792 5.254 -OL3 H23 H H 0.000 -5.400 -2.631 4.623 -OL3 C44 C CR16 0.000 -3.858 -1.244 5.203 -OL3 H22 H H 0.000 -3.176 -1.430 4.387 -OL3 O12 O O 0.000 0.404 0.937 5.806 -OL3 CO2 CO CO 0.000 1.346 -0.782 6.411 -OL3 O14 O O2 0.000 1.136 -1.506 4.480 -OL3 O05 O O 0.000 -0.591 -1.454 6.989 -OL3 O09 O OH1 0.000 2.309 -2.580 7.152 -OL3 HO09 H H 0.000 2.464 -3.323 6.555 -OL3 N05 N NR6 0.000 3.396 0.163 5.789 -OL3 C24 C CR16 0.000 4.112 -0.410 4.796 -OL3 H48 H H 0.000 3.886 -1.423 4.497 -OL3 C25 C CR16 0.000 5.159 0.296 4.133 -OL3 H47 H H 0.000 5.857 -0.267 3.532 -OL3 C26 C CR16 0.000 5.330 1.688 4.225 -OL3 H46 H H 0.000 6.178 2.202 3.797 -OL3 C33 C CR16 0.000 4.318 2.351 4.910 -OL3 H45 H H 0.000 4.291 3.426 4.998 -OL3 C32 C CR16 0.000 3.320 1.519 5.488 -OL3 H44 H H 0.000 2.383 2.002 5.722 -OL3 O06 O O 0.000 1.366 0.180 8.177 -OL3 CO3 CO CO 0.000 0.675 1.843 7.506 -OL3 N06 N NR6 0.000 2.972 3.128 7.847 -OL3 C28 C CR16 0.000 2.894 4.468 7.479 -OL3 H36 H H 0.000 1.936 4.879 7.194 -OL3 C29 C CR16 0.000 4.031 5.302 7.467 -OL3 H35 H H 0.000 3.999 6.318 7.102 -OL3 C30 C CR16 0.000 5.201 4.722 7.960 -OL3 H34 H H 0.000 6.115 5.294 8.003 -OL3 C35 C CR16 0.000 5.182 3.477 8.372 -OL3 H33 H H 0.000 6.113 3.064 8.729 -OL3 C34 C CR16 0.000 4.133 2.689 8.387 -OL3 H32 H H 0.000 4.195 1.704 8.825 -OL3 O07 O O 0.000 -1.291 1.068 7.543 -OL3 CO1 CO CO 0.000 -0.494 -0.466 8.651 -OL3 O08 O OH1 0.000 0.389 -2.030 9.679 -OL3 HO08 H H 0.000 1.352 -2.105 9.708 -OL3 O10 O O2 0.000 -0.344 0.821 10.335 -OL3 C16 C CH1 0.000 0.650 1.885 10.528 -OL3 H37 H H 0.000 1.508 1.202 10.435 -OL3 C17 C CH3 0.000 0.949 2.223 12.019 -OL3 H40 H H 0.000 2.024 2.093 12.220 -OL3 H39 H H 0.000 0.664 3.266 12.228 -OL3 H38 H H 0.000 0.373 1.550 12.674 -OL3 O11 O O2 0.000 1.069 2.732 9.364 -OL3 N04 N NR6 0.000 -2.844 -1.310 9.490 -OL3 C18 C CR16 0.000 -2.825 -2.148 10.569 -OL3 H31 H H 0.000 -1.902 -2.308 11.106 -OL3 C19 C CR16 0.000 -3.907 -2.752 10.952 -OL3 H30 H H 0.000 -3.861 -3.447 11.778 -OL3 C20 C CR16 0.000 -5.043 -2.538 10.365 -OL3 H29 H H 0.000 -5.946 -2.918 10.820 -OL3 C21 C CR16 0.000 -5.136 -1.837 9.171 -OL3 H28 H H 0.000 -6.069 -1.656 8.658 -OL3 C22 C CR16 0.000 -3.918 -1.395 8.708 -OL3 H27 H H 0.000 -3.830 -1.106 7.671 +OL3 CO4 CO4 CO CO 9.00 -2.705 -2.090 -16.931 +OL3 CO1 CO1 CO CO 9.00 -0.819 -3.466 -18.971 +OL3 CO3 CO3 CO CO 7.00 -2.159 -1.322 -19.758 +OL3 CO2 CO2 CO CO 9.00 -3.896 -3.534 -18.993 +OL3 O04 O04 O O 0 -14.279 1.241 -7.921 +OL3 C13 C13 C CR5 0 -13.129 0.893 -8.226 +OL3 N03 N03 N NH1 0 -12.078 0.813 -7.391 +OL3 C11 C11 C CH1 0 -10.880 0.310 -8.027 +OL3 C10 C10 C CH2 0 -10.479 -1.083 -7.541 +OL3 S01 S01 S S2 0 -11.243 -2.261 -8.650 +OL3 N02 N02 N NH1 0 -12.711 0.532 -9.454 +OL3 C12 C12 C CH1 0 -11.295 0.240 -9.520 +OL3 C09 C09 C CH1 0 -10.900 -1.176 -10.069 +OL3 C08 C08 C CH2 0 -11.569 -1.685 -11.350 +OL3 C07 C07 C CH2 0 -10.904 -2.881 -12.043 +OL3 C06 C06 C CH2 0 -11.645 -3.394 -13.288 +OL3 C05 C05 C CH2 0 -10.934 -4.472 -14.105 +OL3 C01 C01 C C 0 -9.812 -3.913 -14.953 +OL3 O01 O01 O O 0 -10.069 -3.288 -15.994 +OL3 N01 N01 N NH1 0 -8.555 -4.036 -14.490 +OL3 C02 C02 C CH2 0 -7.404 -3.195 -14.803 +OL3 C37 C37 C CH2 0 -6.783 -3.463 -16.177 +OL3 C04 C04 C CH1 0 -5.266 -3.596 -16.252 +OL3 O14 O14 O OC -1 -4.966 -4.347 -17.419 +OL3 O03 O03 O OC -1 -4.694 -2.298 -16.320 +OL3 O05 O05 O O -2 -2.364 -4.001 -17.673 +OL3 O07 O07 O O -2 -1.010 -1.616 -18.048 +OL3 N07 N07 N NRD6 0 -1.749 -2.597 -15.090 +OL3 C44 C44 C CR16 0 -2.102 -3.488 -14.158 +OL3 C43 C43 C CR16 0 -1.477 -3.593 -12.947 +OL3 C42 C42 C CR16 0 -0.442 -2.750 -12.668 +OL3 C41 C41 C CR16 0 -0.060 -1.831 -13.600 +OL3 C40 C40 C CR16 0 -0.732 -1.784 -14.790 +OL3 N04 N04 N NRD6 0 0.599 -3.983 -17.480 +OL3 C22 C22 C CR16 0 1.623 -3.181 -17.175 +OL3 C21 C21 C CR16 0 2.430 -3.376 -16.089 +OL3 C20 C20 C CR16 0 2.183 -4.440 -15.272 +OL3 C19 C19 C CR16 0 1.144 -5.276 -15.559 +OL3 C18 C18 C CR16 0 0.380 -5.018 -16.663 +OL3 O12 O12 O O -2 -3.780 -1.500 -18.516 +OL3 N06 N06 N NRD6 0 -3.237 -0.333 -21.326 +OL3 C34 C34 C CR16 0 -3.269 -0.973 -22.500 +OL3 C35 C35 C CR16 0 -3.886 -0.473 -23.612 +OL3 C30 C30 C CR16 0 -4.501 0.741 -23.530 +OL3 C29 C29 C CR16 0 -4.484 1.419 -22.346 +OL3 C28 C28 C CR16 0 -3.846 0.856 -21.275 +OL3 O11 O11 O OC -1 -0.389 -0.759 -20.672 +OL3 C16 C16 C CH1 0 0.282 -1.857 -21.263 +OL3 C17 C17 C CH3 0 1.386 -1.433 -22.128 +OL3 O10 O10 O OC -1 0.707 -2.707 -20.211 +OL3 O15 O15 O O -2 -2.799 -0.097 -16.336 +OL3 O06 O06 O O -2 -2.407 -3.228 -20.387 +OL3 O09 O09 O O -2 -3.599 -5.523 -19.538 +OL3 O08 O08 O O -2 -0.577 -5.402 -19.695 +OL3 N05 N05 N NRD6 0 -5.666 -3.194 -20.231 +OL3 C32 C32 C CR16 0 -6.178 -1.990 -20.517 +OL3 C33 C33 C CR16 0 -7.343 -1.809 -21.206 +OL3 C26 C26 C CR16 0 -8.030 -2.907 -21.629 +OL3 C25 C25 C CR16 0 -7.538 -4.148 -21.355 +OL3 C24 C24 C CR16 0 -6.365 -4.252 -20.660 +OL3 H1 H1 H H 0 -12.134 1.031 -6.558 +OL3 H2 H2 H H 0 -10.136 0.947 -7.902 +OL3 H3 H3 H H 0 -10.795 -1.229 -6.614 +OL3 H4 H4 H H 0 -9.495 -1.183 -7.557 +OL3 H5 H5 H H 0 -13.253 0.509 -10.126 +OL3 H6 H6 H H 0 -10.835 0.944 -10.036 +OL3 H7 H7 H H 0 -9.911 -1.176 -10.222 +OL3 H8 H8 H H 0 -11.609 -0.944 -11.992 +OL3 H9 H9 H H 0 -12.494 -1.930 -11.133 +OL3 H10 H10 H H 0 -10.828 -3.622 -11.402 +OL3 H11 H11 H H 0 -9.991 -2.628 -12.305 +OL3 H12 H12 H H 0 -11.825 -2.629 -13.879 +OL3 H13 H13 H H 0 -12.516 -3.746 -13.001 +OL3 H14 H14 H H 0 -11.589 -4.906 -14.694 +OL3 H15 H15 H H 0 -10.579 -5.158 -13.499 +OL3 H16 H16 H H 0 -8.397 -4.629 -13.864 +OL3 H17 H17 H H 0 -6.727 -3.324 -14.106 +OL3 H18 H18 H H 0 -7.685 -2.258 -14.763 +OL3 H19 H19 H H 0 -7.054 -2.733 -16.780 +OL3 H20 H20 H H 0 -7.183 -4.286 -16.540 +OL3 H21 H21 H H 0 -4.933 -4.069 -15.469 +OL3 H22 H22 H H 0 -2.816 -4.072 -14.349 +OL3 H23 H23 H H 0 -1.757 -4.237 -12.317 +OL3 H24 H24 H H 0 0.005 -2.803 -11.841 +OL3 H25 H25 H H 0 0.653 -1.238 -13.429 +OL3 H26 H26 H H 0 -0.467 -1.148 -15.432 +OL3 H27 H27 H H 0 1.795 -2.446 -17.738 +OL3 H28 H28 H H 0 3.143 -2.785 -15.909 +OL3 H29 H29 H H 0 2.724 -4.596 -14.517 +OL3 H30 H30 H H 0 0.955 -6.017 -15.008 +OL3 H31 H31 H H 0 -0.337 -5.596 -16.860 +OL3 H32 H32 H H 0 -2.845 -1.810 -22.562 +OL3 H33 H33 H H 0 -3.885 -0.958 -24.420 +OL3 H34 H34 H H 0 -4.933 1.107 -24.282 +OL3 H35 H35 H H 0 -4.904 2.260 -22.267 +OL3 H36 H36 H H 0 -3.837 1.326 -20.458 +OL3 H37 H37 H H 0 -0.352 -2.344 -21.817 +OL3 H38 H38 H H 0 2.027 -0.924 -21.606 +OL3 H39 H39 H H 0 1.038 -0.878 -22.846 +OL3 H40 H40 H H 0 1.820 -2.216 -22.503 +OL3 H44 H44 H H 0 -5.710 -1.228 -20.228 +OL3 H45 H45 H H 0 -7.665 -0.941 -21.385 +OL3 H46 H46 H H 0 -8.837 -2.809 -22.106 +OL3 H47 H47 H H 0 -7.997 -4.921 -21.638 +OL3 H48 H48 H H 0 -6.031 -5.111 -20.473 loop_ _chem_comp_tree.comp_id @@ -134,257 +133,361 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -OL3 O01 n/a C01 START -OL3 C01 O01 N01 . -OL3 C05 C01 C06 . -OL3 H14 C05 . . -OL3 H15 C05 . . -OL3 C06 C05 C07 . -OL3 H12 C06 . . -OL3 H13 C06 . . -OL3 C07 C06 C08 . -OL3 H10 C07 . . -OL3 H11 C07 . . -OL3 C08 C07 C09 . -OL3 H8 C08 . . -OL3 H9 C08 . . -OL3 C09 C08 C12 . -OL3 H7 C09 . . -OL3 S01 C09 C10 . -OL3 C10 S01 H3 . -OL3 H4 C10 . . -OL3 H3 C10 . . -OL3 C12 C09 N02 . -OL3 H6 C12 . . -OL3 C11 C12 N03 . -OL3 H2 C11 . . -OL3 N03 C11 H1 . -OL3 H1 N03 . . -OL3 N02 C12 C13 . -OL3 H5 N02 . . -OL3 C13 N02 O04 . -OL3 O04 C13 . . -OL3 N01 C01 C02 . -OL3 H16 N01 . . -OL3 C02 N01 C37 . -OL3 H17 C02 . . -OL3 H18 C02 . . -OL3 C37 C02 C04 . -OL3 H19 C37 . . -OL3 H20 C37 . . -OL3 C04 C37 O03 . -OL3 H21 C04 . . -OL3 O03 C04 CO4 . -OL3 CO4 O03 O12 . -OL3 O15 CO4 HO15 . -OL3 HO15 O15 . . -OL3 N07 CO4 C40 . -OL3 C40 N07 C41 . -OL3 H26 C40 . . -OL3 C41 C40 C42 . -OL3 H25 C41 . . -OL3 C42 C41 C43 . -OL3 H24 C42 . . -OL3 C43 C42 C44 . -OL3 H23 C43 . . -OL3 C44 C43 H22 . -OL3 H22 C44 . . -OL3 O12 CO4 CO2 . -OL3 CO2 O12 O06 . -OL3 O14 CO2 . . -OL3 O05 CO2 . . -OL3 O09 CO2 HO09 . -OL3 HO09 O09 . . -OL3 N05 CO2 C24 . -OL3 C24 N05 C25 . -OL3 H48 C24 . . -OL3 C25 C24 C26 . -OL3 H47 C25 . . -OL3 C26 C25 C33 . -OL3 H46 C26 . . -OL3 C33 C26 C32 . -OL3 H45 C33 . . -OL3 C32 C33 H44 . -OL3 H44 C32 . . -OL3 O06 CO2 CO1 . -OL3 CO3 O06 O07 . -OL3 N06 CO3 C28 . -OL3 C28 N06 C29 . -OL3 H36 C28 . . -OL3 C29 C28 C30 . -OL3 H35 C29 . . -OL3 C30 C29 C35 . -OL3 H34 C30 . . -OL3 C35 C30 C34 . -OL3 H33 C35 . . -OL3 C34 C35 H32 . -OL3 H32 C34 . . -OL3 O07 CO3 . . -OL3 CO1 O06 N04 . -OL3 O08 CO1 HO08 . -OL3 HO08 O08 . . -OL3 O10 CO1 C16 . -OL3 C16 O10 O11 . -OL3 H37 C16 . . -OL3 C17 C16 H38 . -OL3 H40 C17 . . -OL3 H39 C17 . . -OL3 H38 C17 . . -OL3 O11 C16 . . -OL3 N04 CO1 C18 . -OL3 C18 N04 C19 . -OL3 H31 C18 . . -OL3 C19 C18 C20 . -OL3 H30 C19 . . -OL3 C20 C19 C21 . -OL3 H29 C20 . . -OL3 C21 C20 C22 . -OL3 H28 C21 . . -OL3 C22 C21 H27 . -OL3 H27 C22 . END -OL3 C13 N03 . ADD -OL3 C11 C10 . ADD -OL3 C04 O14 . ADD -OL3 CO4 O05 . ADD -OL3 CO4 O07 . ADD -OL3 O05 CO1 . ADD -OL3 O07 CO1 . ADD -OL3 N07 C44 . ADD -OL3 N04 C22 . ADD -OL3 O12 CO3 . ADD -OL3 CO3 O11 . ADD -OL3 N06 C34 . ADD -OL3 N05 C32 . ADD +OL3 O01 n/a C01 START +OL3 C01 O01 N01 . +OL3 C05 C01 C06 . +OL3 H14 C05 . . +OL3 H15 C05 . . +OL3 C06 C05 C07 . +OL3 H12 C06 . . +OL3 H13 C06 . . +OL3 C07 C06 C08 . +OL3 H10 C07 . . +OL3 H11 C07 . . +OL3 C08 C07 C09 . +OL3 H8 C08 . . +OL3 H9 C08 . . +OL3 C09 C08 C12 . +OL3 H7 C09 . . +OL3 S01 C09 C10 . +OL3 C10 S01 H3 . +OL3 H4 C10 . . +OL3 H3 C10 . . +OL3 C12 C09 N02 . +OL3 H6 C12 . . +OL3 C11 C12 N03 . +OL3 H2 C11 . . +OL3 N03 C11 H1 . +OL3 H1 N03 . . +OL3 N02 C12 C13 . +OL3 H5 N02 . . +OL3 C13 N02 O04 . +OL3 O04 C13 . . +OL3 N01 C01 C02 . +OL3 H16 N01 . . +OL3 C02 N01 C37 . +OL3 H17 C02 . . +OL3 H18 C02 . . +OL3 C37 C02 C04 . +OL3 H19 C37 . . +OL3 H20 C37 . . +OL3 C04 C37 O03 . +OL3 H21 C04 . . +OL3 O03 C04 CO4 . +OL3 CO4 O03 O12 . +OL3 O15 CO4 HO15 . +OL3 HO15 O15 . . +OL3 N07 CO4 C40 . +OL3 C40 N07 C41 . +OL3 H26 C40 . . +OL3 C41 C40 C42 . +OL3 H25 C41 . . +OL3 C42 C41 C43 . +OL3 H24 C42 . . +OL3 C43 C42 C44 . +OL3 H23 C43 . . +OL3 C44 C43 H22 . +OL3 H22 C44 . . +OL3 O12 CO4 CO2 . +OL3 CO2 O12 O06 . +OL3 O14 CO2 . . +OL3 O05 CO2 . . +OL3 O09 CO2 HO09 . +OL3 HO09 O09 . . +OL3 N05 CO2 C24 . +OL3 C24 N05 C25 . +OL3 H48 C24 . . +OL3 C25 C24 C26 . +OL3 H47 C25 . . +OL3 C26 C25 C33 . +OL3 H46 C26 . . +OL3 C33 C26 C32 . +OL3 H45 C33 . . +OL3 C32 C33 H44 . +OL3 H44 C32 . . +OL3 O06 CO2 CO1 . +OL3 CO3 O06 O07 . +OL3 N06 CO3 C28 . +OL3 C28 N06 C29 . +OL3 H36 C28 . . +OL3 C29 C28 C30 . +OL3 H35 C29 . . +OL3 C30 C29 C35 . +OL3 H34 C30 . . +OL3 C35 C30 C34 . +OL3 H33 C35 . . +OL3 C34 C35 H32 . +OL3 H32 C34 . . +OL3 O07 CO3 . . +OL3 CO1 O06 N04 . +OL3 O08 CO1 HO08 . +OL3 HO08 O08 . . +OL3 O10 CO1 C16 . +OL3 C16 O10 O11 . +OL3 H37 C16 . . +OL3 C17 C16 H38 . +OL3 H40 C17 . . +OL3 H39 C17 . . +OL3 H38 C17 . . +OL3 O11 C16 . . +OL3 N04 CO1 C18 . +OL3 C18 N04 C19 . +OL3 H31 C18 . . +OL3 C19 C18 C20 . +OL3 H30 C19 . . +OL3 C20 C19 C21 . +OL3 H29 C20 . . +OL3 C21 C20 C22 . +OL3 H28 C21 . . +OL3 C22 C21 H27 . +OL3 H27 C22 . END +OL3 C13 N03 . ADD +OL3 C11 C10 . ADD +OL3 C04 O14 . ADD +OL3 CO4 O05 . ADD +OL3 CO4 O07 . ADD +OL3 O05 CO1 . ADD +OL3 O07 CO1 . ADD +OL3 N07 C44 . ADD +OL3 N04 C22 . ADD +OL3 O12 CO3 . ADD +OL3 CO3 O11 . ADD +OL3 N06 C34 . ADD +OL3 N05 C32 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OL3 O04 O(C[5]N[5]2) +OL3 C13 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +OL3 N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +OL3 C11 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +OL3 C10 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +OL3 S01 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +OL3 N02 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +OL3 C12 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +OL3 C09 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +OL3 C08 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +OL3 C07 C(CC[5]HH)(CCHH)(H)2 +OL3 C06 C(CCHH)2(H)2 +OL3 C05 C(CCHH)(CNO)(H)2 +OL3 C01 C(CCHH)(NCH)(O) +OL3 O01 O(CCN) +OL3 N01 N(CCHH)(CCO)(H) +OL3 C02 C(CCHH)(NCH)(H)2 +OL3 C37 C(CHHN)(CHOO)(H)2 +OL3 C04 C(CCHH)(H)(O)2 +OL3 O14 O(CCHO) +OL3 O03 O(CCHO) +OL3 O05 O +OL3 O07 O +OL3 N07 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL3 C44 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 C43 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C42 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL3 C41 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 N04 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL3 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C20 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL3 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 O12 O +OL3 N06 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL3 C34 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C30 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL3 C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 O11 O(CCHO) +OL3 C16 C(CH3)(H)(O)2 +OL3 C17 C(CHOO)(H)3 +OL3 O10 O(CCHO) +OL3 O15 O +OL3 O06 O +OL3 O09 O +OL3 O08 O +OL3 N05 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL3 C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C26 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL3 C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL3 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL3 H1 H(N[5]C[5,5]C[5]) +OL3 H2 H(C[5,5]C[5,5]C[5]N[5]) +OL3 H3 H(C[5]C[5,5]S[5]H) +OL3 H4 H(C[5]C[5,5]S[5]H) +OL3 H5 H(N[5]C[5,5]C[5]) +OL3 H6 H(C[5,5]C[5,5]C[5]N[5]) +OL3 H7 H(C[5]C[5,5]S[5]C) +OL3 H8 H(CC[5]CH) +OL3 H9 H(CC[5]CH) +OL3 H10 H(CCCH) +OL3 H11 H(CCCH) +OL3 H12 H(CCCH) +OL3 H13 H(CCCH) +OL3 H14 H(CCCH) +OL3 H15 H(CCCH) +OL3 H16 H(NCC) +OL3 H17 H(CCHN) +OL3 H18 H(CCHN) +OL3 H19 H(CCCH) +OL3 H20 H(CCCH) +OL3 H21 H(CCOO) +OL3 H22 H(C[6a]C[6a]N[6a]) +OL3 H23 H(C[6a]C[6a]2) +OL3 H24 H(C[6a]C[6a]2) +OL3 H25 H(C[6a]C[6a]2) +OL3 H26 H(C[6a]C[6a]N[6a]) +OL3 H27 H(C[6a]C[6a]N[6a]) +OL3 H28 H(C[6a]C[6a]2) +OL3 H29 H(C[6a]C[6a]2) +OL3 H30 H(C[6a]C[6a]2) +OL3 H31 H(C[6a]C[6a]N[6a]) +OL3 H32 H(C[6a]C[6a]N[6a]) +OL3 H33 H(C[6a]C[6a]2) +OL3 H34 H(C[6a]C[6a]2) +OL3 H35 H(C[6a]C[6a]2) +OL3 H36 H(C[6a]C[6a]N[6a]) +OL3 H37 H(CCOO) +OL3 H38 H(CCHH) +OL3 H39 H(CCHH) +OL3 H40 H(CCHH) +OL3 H44 H(C[6a]C[6a]N[6a]) +OL3 H45 H(C[6a]C[6a]2) +OL3 H46 H(C[6a]C[6a]2) +OL3 H47 H(C[6a]C[6a]2) +OL3 H48 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OL3 O04 C13 double 1.262 0.020 1.262 0.020 -OL3 C13 N03 single 1.336 0.020 1.336 0.020 -OL3 C13 N02 single 1.349 0.020 1.349 0.020 -OL3 N03 C11 single 1.445 0.020 1.445 0.020 -OL3 C11 C10 single 1.543 0.020 1.543 0.020 -OL3 C11 C12 single 1.595 0.020 1.595 0.020 -OL3 C10 S01 single 1.788 0.020 1.788 0.020 -OL3 S01 C09 single 1.786 0.020 1.786 0.020 -OL3 N02 C12 single 1.469 0.020 1.469 0.020 -OL3 C12 C09 single 1.545 0.020 1.545 0.020 -OL3 C09 C08 single 1.569 0.020 1.569 0.020 -OL3 C08 C07 single 1.486 0.020 1.486 0.020 -OL3 C07 C06 single 1.557 0.020 1.557 0.020 -OL3 C06 C05 single 1.558 0.020 1.558 0.020 -OL3 C05 C01 single 1.542 0.020 1.542 0.020 -OL3 C01 O01 double 1.261 0.020 1.261 0.020 -OL3 N01 C01 single 1.325 0.020 1.325 0.020 -OL3 C02 N01 single 1.421 0.020 1.421 0.020 -OL3 C37 C02 single 1.490 0.020 1.490 0.020 -OL3 C04 C37 single 1.460 0.020 1.460 0.020 -OL3 C04 O14 single 1.325 0.020 1.325 0.020 -OL3 O03 C04 single 1.349 0.020 1.349 0.020 -OL3 O14 CO2 single 2.088 0.020 2.088 0.020 -OL3 CO4 O03 single 2.033 0.020 2.033 0.020 -OL3 CO4 O05 single 1.954 0.020 1.954 0.020 -OL3 CO4 O07 single 1.874 0.020 1.874 0.020 -OL3 N07 CO4 single 2.323 0.020 2.323 0.020 -OL3 O12 CO4 single 1.966 0.020 1.966 0.020 -OL3 O15 CO4 single 2.123 0.020 2.123 0.020 -OL3 O05 CO1 single 1.878 0.020 1.878 0.020 -OL3 O05 CO2 single 2.103 0.020 2.103 0.020 -OL3 O07 CO1 single 2.052 0.020 2.052 0.020 -OL3 O07 CO3 single 2.059 0.020 2.059 0.020 -OL3 N07 C44 double 1.364 0.020 1.364 0.020 -OL3 C40 N07 single 1.382 0.020 1.382 0.020 -OL3 C44 C43 single 1.412 0.020 1.412 0.020 -OL3 C43 C42 double 1.408 0.020 1.408 0.020 -OL3 C42 C41 single 1.293 0.020 1.293 0.020 -OL3 C41 C40 double 1.334 0.020 1.334 0.020 -OL3 O10 CO1 single 2.080 0.020 2.080 0.020 -OL3 CO1 O06 single 1.981 0.020 1.981 0.020 -OL3 O08 CO1 single 2.077 0.020 2.077 0.020 -OL3 N04 C22 double 1.358 0.020 1.358 0.020 -OL3 C18 N04 single 1.373 0.020 1.373 0.020 -OL3 C22 C21 single 1.405 0.020 1.405 0.020 -OL3 C21 C20 double 1.409 0.020 1.409 0.020 -OL3 C20 C19 single 1.305 0.020 1.305 0.020 -OL3 C19 C18 double 1.303 0.020 1.303 0.020 -OL3 O12 CO3 single 1.897 0.020 1.897 0.020 -OL3 CO2 O12 single 2.050 0.020 2.050 0.020 -OL3 CO3 O11 single 2.063 0.020 2.063 0.020 -OL3 CO3 O06 single 1.875 0.020 1.875 0.020 -OL3 N06 C34 double 1.364 0.020 1.364 0.020 -OL3 C28 N06 single 1.366 0.020 1.366 0.020 -OL3 C34 C35 single 1.304 0.020 1.304 0.020 -OL3 C35 C30 double 1.309 0.020 1.309 0.020 -OL3 C30 C29 single 1.406 0.020 1.406 0.020 -OL3 C29 C28 double 1.402 0.020 1.402 0.020 -OL3 O11 C16 single 1.460 0.020 1.460 0.020 -OL3 C17 C16 single 1.545 0.020 1.545 0.020 -OL3 C16 O10 single 1.417 0.020 1.417 0.020 -OL3 O06 CO2 single 2.027 0.020 2.027 0.020 -OL3 O09 CO2 single 2.182 0.020 2.182 0.020 -OL3 N05 CO2 single 2.325 0.020 2.325 0.020 -OL3 N05 C32 double 1.372 0.020 1.372 0.020 -OL3 C24 N05 single 1.358 0.020 1.358 0.020 -OL3 C32 C33 single 1.410 0.020 1.410 0.020 -OL3 C33 C26 double 1.404 0.020 1.404 0.020 -OL3 C26 C25 single 1.408 0.020 1.408 0.020 -OL3 C25 C24 double 1.416 0.020 1.416 0.020 -OL3 N04 CO1 single 2.627 0.020 2.627 0.020 -OL3 N06 CO3 single 2.639 0.020 2.639 0.020 -OL3 H1 N03 single 1.016 0.010 0.899 0.007 -OL3 H2 C11 single 1.089 0.010 0.989 0.005 -OL3 H3 C10 single 1.089 0.010 0.989 0.005 -OL3 H4 C10 single 1.089 0.010 0.989 0.005 -OL3 H5 N02 single 1.016 0.010 0.899 0.007 -OL3 H6 C12 single 1.089 0.010 0.989 0.005 -OL3 H7 C09 single 1.089 0.010 0.989 0.005 -OL3 H8 C08 single 1.089 0.010 0.989 0.005 -OL3 H9 C08 single 1.089 0.010 0.989 0.005 -OL3 H10 C07 single 1.089 0.010 0.989 0.005 -OL3 H11 C07 single 1.089 0.010 0.989 0.005 -OL3 H12 C06 single 1.089 0.010 0.989 0.005 -OL3 H13 C06 single 1.089 0.010 0.989 0.005 -OL3 H14 C05 single 1.089 0.010 0.989 0.005 -OL3 H15 C05 single 1.089 0.010 0.989 0.005 -OL3 H16 N01 single 1.016 0.010 0.899 0.007 -OL3 H17 C02 single 1.089 0.010 0.989 0.005 -OL3 H18 C02 single 1.089 0.010 0.989 0.005 -OL3 H19 C37 single 1.089 0.010 0.989 0.005 -OL3 H20 C37 single 1.089 0.010 0.989 0.005 -OL3 H21 C04 single 1.089 0.010 0.989 0.005 -OL3 H22 C44 single 1.082 0.013 0.975 0.010 -OL3 H23 C43 single 1.082 0.013 0.975 0.010 -OL3 H24 C42 single 1.082 0.013 0.975 0.010 -OL3 H25 C41 single 1.082 0.013 0.975 0.010 -OL3 H26 C40 single 1.082 0.013 0.975 0.010 -OL3 H27 C22 single 1.082 0.013 0.975 0.010 -OL3 H28 C21 single 1.082 0.013 0.975 0.010 -OL3 H29 C20 single 1.082 0.013 0.975 0.010 -OL3 H30 C19 single 1.082 0.013 0.975 0.010 -OL3 H31 C18 single 1.082 0.013 0.975 0.010 -OL3 H32 C34 single 1.082 0.013 0.975 0.010 -OL3 H33 C35 single 1.082 0.013 0.975 0.010 -OL3 H34 C30 single 1.082 0.013 0.975 0.010 -OL3 H35 C29 single 1.082 0.013 0.975 0.010 -OL3 H36 C28 single 1.082 0.013 0.975 0.010 -OL3 H37 C16 single 1.089 0.010 0.989 0.005 -OL3 H38 C17 single 1.089 0.010 0.989 0.005 -OL3 H39 C17 single 1.089 0.010 0.989 0.005 -OL3 H40 C17 single 1.089 0.010 0.989 0.005 -OL3 H44 C32 single 1.082 0.013 0.975 0.010 -OL3 H45 C33 single 1.082 0.013 0.975 0.010 -OL3 H46 C26 single 1.082 0.013 0.975 0.010 -OL3 H47 C25 single 1.082 0.013 0.975 0.010 -OL3 H48 C24 single 1.082 0.013 0.975 0.010 -OL3 HO15 O15 single 0.970 0.012 0.839 0.014 -OL3 HO09 O09 single 0.970 0.012 0.839 0.014 -OL3 HO08 O08 single 0.970 0.012 0.839 0.014 +OL3 O14 CO2 SING n 2.08 0.05 2.08 0.05 +OL3 O03 CO4 SING n 2.08 0.05 2.08 0.05 +OL3 CO4 O05 SING n 2.08 0.05 2.08 0.05 +OL3 CO4 O07 SING n 2.08 0.05 2.08 0.05 +OL3 CO4 N07 SING n 2.12 0.06 2.12 0.06 +OL3 CO4 O12 SING n 2.13 0.11 2.13 0.11 +OL3 CO4 O15 SING n 2.08 0.05 2.08 0.05 +OL3 O05 CO1 SING n 2.08 0.05 2.08 0.05 +OL3 O05 CO2 SING n 2.13 0.11 2.13 0.11 +OL3 O07 CO1 SING n 2.08 0.05 2.08 0.05 +OL3 O07 CO3 SING n 2.07 0.06 2.07 0.06 +OL3 CO1 O10 SING n 2.08 0.05 2.08 0.05 +OL3 CO1 O06 SING n 2.13 0.11 2.13 0.11 +OL3 CO1 O08 SING n 2.08 0.05 2.08 0.05 +OL3 O12 CO3 SING n 2.06 0.08 2.06 0.08 +OL3 O12 CO2 SING n 2.08 0.05 2.08 0.05 +OL3 CO3 O11 SING n 2.06 0.08 2.06 0.08 +OL3 CO3 O06 SING n 2.03 0.06 2.03 0.06 +OL3 O06 CO2 SING n 2.08 0.05 2.08 0.05 +OL3 CO2 O09 SING n 2.08 0.05 2.08 0.05 +OL3 CO2 N05 SING n 2.12 0.06 2.12 0.06 +OL3 CO1 N04 SING n 2.12 0.06 2.12 0.06 +OL3 CO3 N06 SING n 2.1 0.08 2.1 0.08 +OL3 O04 C13 DOUBLE n 1.240 0.0100 1.240 0.0100 +OL3 C13 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +OL3 C13 N02 SINGLE n 1.346 0.0100 1.346 0.0100 +OL3 N03 C11 SINGLE n 1.447 0.0100 1.447 0.0100 +OL3 C11 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +OL3 C11 C12 SINGLE n 1.547 0.0194 1.547 0.0194 +OL3 C10 S01 SINGLE n 1.787 0.0200 1.787 0.0200 +OL3 S01 C09 SINGLE n 1.818 0.0148 1.818 0.0148 +OL3 N02 C12 SINGLE n 1.446 0.0100 1.446 0.0100 +OL3 C12 C09 SINGLE n 1.556 0.0200 1.556 0.0200 +OL3 C09 C08 SINGLE n 1.519 0.0178 1.519 0.0178 +OL3 C08 C07 SINGLE n 1.530 0.0100 1.530 0.0100 +OL3 C07 C06 SINGLE n 1.521 0.0200 1.521 0.0200 +OL3 C06 C05 SINGLE n 1.517 0.0200 1.517 0.0200 +OL3 C05 C01 SINGLE n 1.510 0.0100 1.510 0.0100 +OL3 C01 O01 DOUBLE n 1.234 0.0183 1.234 0.0183 +OL3 C01 N01 SINGLE n 1.338 0.0100 1.338 0.0100 +OL3 N01 C02 SINGLE n 1.456 0.0106 1.456 0.0106 +OL3 C02 C37 SINGLE n 1.514 0.0200 1.514 0.0200 +OL3 C37 C04 SINGLE n 1.510 0.0200 1.510 0.0200 +OL3 C04 O14 SINGLE n 1.416 0.0200 1.416 0.0200 +OL3 C04 O03 SINGLE n 1.416 0.0200 1.416 0.0200 +OL3 N07 C44 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL3 N07 C40 SINGLE y 1.336 0.0200 1.336 0.0200 +OL3 C44 C43 SINGLE y 1.367 0.0200 1.367 0.0200 +OL3 C43 C42 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL3 C42 C41 SINGLE y 1.364 0.0200 1.364 0.0200 +OL3 C41 C40 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL3 N04 C22 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL3 N04 C18 SINGLE y 1.336 0.0200 1.336 0.0200 +OL3 C22 C21 SINGLE y 1.367 0.0200 1.367 0.0200 +OL3 C21 C20 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL3 C20 C19 SINGLE y 1.364 0.0200 1.364 0.0200 +OL3 C19 C18 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL3 N06 C34 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL3 N06 C28 SINGLE y 1.336 0.0200 1.336 0.0200 +OL3 C34 C35 SINGLE y 1.367 0.0200 1.367 0.0200 +OL3 C35 C30 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL3 C30 C29 SINGLE y 1.364 0.0200 1.364 0.0200 +OL3 C29 C28 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL3 O11 C16 SINGLE n 1.416 0.0200 1.416 0.0200 +OL3 C16 C17 SINGLE n 1.467 0.0200 1.467 0.0200 +OL3 C16 O10 SINGLE n 1.416 0.0200 1.416 0.0200 +OL3 N05 C32 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL3 N05 C24 SINGLE y 1.336 0.0200 1.336 0.0200 +OL3 C32 C33 SINGLE y 1.367 0.0200 1.367 0.0200 +OL3 C33 C26 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL3 C26 C25 SINGLE y 1.364 0.0200 1.364 0.0200 +OL3 C25 C24 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL3 N03 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +OL3 C11 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +OL3 C10 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +OL3 C10 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +OL3 N02 H5 SINGLE n 1.013 0.0120 0.863 0.0172 +OL3 C12 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +OL3 C09 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +OL3 C08 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +OL3 C08 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +OL3 C07 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +OL3 C07 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +OL3 C06 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +OL3 C06 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +OL3 C05 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +OL3 C05 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +OL3 N01 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +OL3 C02 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +OL3 C02 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +OL3 C37 H19 SINGLE n 1.092 0.0100 0.984 0.0168 +OL3 C37 H20 SINGLE n 1.092 0.0100 0.984 0.0168 +OL3 C04 H21 SINGLE n 1.092 0.0100 0.973 0.0153 +OL3 C44 H22 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C43 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C42 H24 SINGLE n 1.085 0.0150 0.942 0.0167 +OL3 C41 H25 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C40 H26 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C22 H27 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C21 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C20 H29 SINGLE n 1.085 0.0150 0.942 0.0167 +OL3 C19 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C18 H31 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C34 H32 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C35 H33 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C30 H34 SINGLE n 1.085 0.0150 0.942 0.0167 +OL3 C29 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C28 H36 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C16 H37 SINGLE n 1.092 0.0100 0.973 0.0153 +OL3 C17 H38 SINGLE n 1.092 0.0100 0.971 0.0142 +OL3 C17 H39 SINGLE n 1.092 0.0100 0.971 0.0142 +OL3 C17 H40 SINGLE n 1.092 0.0100 0.971 0.0142 +OL3 C32 H44 SINGLE n 1.085 0.0150 0.942 0.0182 +OL3 C33 H45 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C26 H46 SINGLE n 1.085 0.0150 0.942 0.0167 +OL3 C25 H47 SINGLE n 1.085 0.0150 0.943 0.0187 +OL3 C24 H48 SINGLE n 1.085 0.0150 0.942 0.0182 loop_ _chem_comp_angle.comp_id @@ -393,246 +496,223 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OL3 O01 C01 C05 120.716 3.000 -OL3 O01 C01 N01 124.023 3.000 -OL3 C05 C01 N01 115.071 3.000 -OL3 C01 C05 H14 109.632 3.000 -OL3 C01 C05 H15 109.645 3.000 -OL3 C01 C05 C06 108.745 3.000 -OL3 H14 C05 H15 109.452 3.000 -OL3 H14 C05 C06 109.671 3.000 -OL3 H15 C05 C06 109.681 3.000 -OL3 C05 C06 H12 108.596 3.000 -OL3 C05 C06 H13 108.574 3.000 -OL3 C05 C06 C07 112.976 3.000 -OL3 H12 C06 H13 109.473 3.000 -OL3 H12 C06 C07 108.581 3.000 -OL3 H13 C06 C07 108.600 3.000 -OL3 C06 C07 H10 109.589 3.000 -OL3 C06 C07 H11 109.572 3.000 -OL3 C06 C07 C08 109.030 3.000 -OL3 H10 C07 H11 109.426 3.000 -OL3 H10 C07 C08 109.604 3.000 -OL3 H11 C07 C08 109.607 3.000 -OL3 C07 C08 H8 109.374 3.000 -OL3 C07 C08 H9 109.365 3.000 -OL3 C07 C08 C09 109.879 3.000 -OL3 H8 C08 H9 109.442 3.000 -OL3 H8 C08 C09 109.387 3.000 -OL3 H9 C08 C09 109.381 3.000 -OL3 C08 C09 H7 105.714 3.000 -OL3 C08 C09 S01 119.887 3.000 -OL3 C08 C09 C12 114.627 3.000 -OL3 H7 C09 S01 103.776 3.000 -OL3 H7 C09 C12 105.992 3.000 -OL3 S01 C09 C12 105.532 3.000 -OL3 C09 S01 C10 90.568 3.000 -OL3 S01 C10 H4 109.877 3.000 -OL3 S01 C10 H3 109.885 3.000 -OL3 S01 C10 C11 107.853 3.000 -OL3 H4 C10 H3 109.472 3.000 -OL3 H4 C10 C11 109.885 3.000 -OL3 H3 C10 C11 109.850 3.000 -OL3 C09 C12 H6 111.025 3.000 -OL3 C09 C12 C11 109.787 3.000 -OL3 C09 C12 N02 112.220 3.000 -OL3 H6 C12 C11 110.356 3.000 -OL3 H6 C12 N02 112.139 3.000 -OL3 C11 C12 N02 100.878 3.000 -OL3 C12 C11 H2 110.971 3.000 -OL3 C12 C11 N03 103.073 3.000 -OL3 C12 C11 C10 105.873 3.000 -OL3 H2 C11 N03 113.266 3.000 -OL3 H2 C11 C10 111.750 3.000 -OL3 N03 C11 C10 111.325 3.000 -OL3 C11 N03 H1 123.511 3.000 -OL3 C11 N03 C13 113.002 3.000 -OL3 H1 N03 C13 123.487 3.000 -OL3 C12 N02 H5 123.557 3.000 -OL3 C12 N02 C13 112.936 3.000 -OL3 H5 N02 C13 123.507 3.000 -OL3 N02 C13 O04 124.919 3.000 -OL3 N02 C13 N03 109.989 3.000 -OL3 O04 C13 N03 124.853 3.000 -OL3 C01 N01 H16 120.758 3.000 -OL3 C01 N01 C02 118.461 3.000 -OL3 H16 N01 C02 120.781 3.000 -OL3 N01 C02 H17 110.889 3.000 -OL3 N01 C02 H18 110.912 3.000 -OL3 N01 C02 C37 103.698 3.000 -OL3 H17 C02 H18 109.458 3.000 -OL3 H17 C02 C37 110.909 3.000 -OL3 H18 C02 C37 110.881 3.000 -OL3 C02 C37 H19 109.868 3.000 -OL3 C02 C37 H20 109.892 3.000 -OL3 C02 C37 C04 107.812 3.000 -OL3 H19 C37 H20 109.457 3.000 -OL3 H19 C37 C04 109.904 3.000 -OL3 H20 C37 C04 109.889 3.000 -OL3 C37 C04 H21 91.348 3.000 -OL3 C37 C04 O03 119.220 3.000 -OL3 C37 C04 O14 111.517 3.000 -OL3 H21 C04 O03 91.464 3.000 -OL3 H21 C04 O14 91.482 3.000 -OL3 O03 C04 O14 129.074 3.000 -OL3 C04 O03 CO4 122.620 3.000 -OL3 O03 CO4 O15 90.000 3.000 -OL3 O03 CO4 N07 90.000 3.000 -OL3 O03 CO4 O12 90.000 3.000 -OL3 O03 CO4 O05 90.000 3.000 -OL3 O03 CO4 O07 180.000 3.000 -OL3 O15 CO4 N07 90.000 3.000 -OL3 O15 CO4 O12 90.000 3.000 -OL3 N07 CO4 O12 180.000 3.000 -OL3 O05 CO4 O07 90.000 3.000 -OL3 O15 CO4 O05 180.000 3.000 -OL3 N07 CO4 O05 90.000 3.000 -OL3 O12 CO4 O05 90.000 3.000 -OL3 O15 CO4 O07 90.000 3.000 -OL3 N07 CO4 O07 90.000 3.000 -OL3 O12 CO4 O07 90.000 3.000 -OL3 CO4 O15 HO15 120.000 3.000 -OL3 CO4 N07 C40 128.039 3.000 -OL3 CO4 N07 C44 111.890 3.000 -OL3 C40 N07 C44 119.880 3.000 -OL3 N07 C40 H26 118.324 3.000 -OL3 N07 C40 C41 123.369 3.000 -OL3 H26 C40 C41 118.307 3.000 -OL3 C40 C41 H25 120.324 3.000 -OL3 C40 C41 C42 119.368 3.000 -OL3 H25 C41 C42 120.309 3.000 -OL3 C41 C42 H24 119.765 3.000 -OL3 C41 C42 C43 120.475 3.000 -OL3 H24 C42 C43 119.760 3.000 -OL3 C42 C43 H23 119.397 3.000 -OL3 C42 C43 C44 121.207 3.000 -OL3 H23 C43 C44 119.396 3.000 -OL3 C43 C44 H22 122.221 3.000 -OL3 C43 C44 N07 115.498 3.000 -OL3 H22 C44 N07 122.280 3.000 -OL3 CO4 O12 CO2 86.020 3.000 -OL3 CO4 O12 CO3 97.310 3.000 -OL3 CO2 O12 CO3 92.306 3.000 -OL3 O12 CO2 O14 90.000 3.000 -OL3 O12 CO2 O05 90.000 3.000 -OL3 O12 CO2 O09 180.000 3.000 -OL3 O12 CO2 N05 90.000 3.000 -OL3 O12 CO2 O06 90.000 3.000 -OL3 O14 CO2 O05 90.000 3.000 -OL3 O14 CO2 O09 90.000 3.000 -OL3 O05 CO2 O09 90.000 3.000 -OL3 O14 CO2 N05 90.000 3.000 -OL3 O05 CO2 N05 180.000 3.000 -OL3 O09 CO2 N05 90.000 3.000 -OL3 O14 CO2 O06 180.000 3.000 -OL3 O05 CO2 O06 90.000 3.000 -OL3 O09 CO2 O06 90.000 3.000 -OL3 N05 CO2 O06 90.000 3.000 -OL3 CO2 O14 C04 117.299 3.000 -OL3 CO2 O05 CO4 84.891 3.000 -OL3 CO2 O05 CO1 89.349 3.000 -OL3 CO4 O05 CO1 97.224 3.000 -OL3 CO2 O09 HO09 120.000 3.000 -OL3 CO2 N05 C24 122.531 3.000 -OL3 CO2 N05 C32 119.631 3.000 -OL3 C24 N05 C32 117.781 3.000 -OL3 N05 C24 H48 119.357 3.000 -OL3 N05 C24 C25 121.266 3.000 -OL3 H48 C24 C25 119.377 3.000 -OL3 C24 C25 H47 119.710 3.000 -OL3 C24 C25 C26 120.568 3.000 -OL3 H47 C25 C26 119.721 3.000 -OL3 C25 C26 H46 120.830 3.000 -OL3 C25 C26 C33 118.382 3.000 -OL3 H46 C26 C33 120.788 3.000 -OL3 C26 C33 H45 121.084 3.000 -OL3 C26 C33 C32 117.887 3.000 -OL3 H45 C33 C32 121.029 3.000 -OL3 C33 C32 H44 117.967 3.000 -OL3 C33 C32 N05 124.079 3.000 -OL3 H44 C32 N05 117.955 3.000 -OL3 CO2 O06 CO3 93.703 3.000 -OL3 CO2 O06 CO1 88.763 3.000 -OL3 CO3 O06 CO1 92.939 3.000 -OL3 O06 CO3 N06 90.000 3.000 -OL3 O06 CO3 O07 90.000 3.000 -OL3 O06 CO3 O12 90.000 3.000 -OL3 O06 CO3 O11 90.000 3.000 -OL3 N06 CO3 O07 180.000 3.000 -OL3 O12 CO3 O11 180.000 3.000 -OL3 N06 CO3 O12 120.000 3.000 -OL3 O07 CO3 O12 60.000 3.000 -OL3 N06 CO3 O11 60.000 3.000 -OL3 O07 CO3 O11 120.000 3.000 -OL3 CO3 N06 C28 114.775 3.000 -OL3 CO3 N06 C34 124.200 3.000 -OL3 C28 N06 C34 121.022 3.000 -OL3 N06 C28 H36 120.854 3.000 -OL3 N06 C28 C29 118.298 3.000 -OL3 H36 C28 C29 120.848 3.000 -OL3 C28 C29 H35 121.469 3.000 -OL3 C28 C29 C30 117.038 3.000 -OL3 H35 C29 C30 121.493 3.000 -OL3 C29 C30 H34 119.394 3.000 -OL3 C29 C30 C35 121.252 3.000 -OL3 H34 C30 C35 119.353 3.000 -OL3 C30 C35 H33 118.941 3.000 -OL3 C30 C35 C34 122.129 3.000 -OL3 H33 C35 C34 118.930 3.000 -OL3 C35 C34 H32 119.892 3.000 -OL3 C35 C34 N06 120.255 3.000 -OL3 H32 C34 N06 119.853 3.000 -OL3 CO3 O07 CO4 94.925 3.000 -OL3 CO3 O07 CO1 85.739 3.000 -OL3 CO4 O07 CO1 94.076 3.000 -OL3 O06 CO1 O08 90.000 3.000 -OL3 O06 CO1 O10 90.000 3.000 -OL3 O06 CO1 N04 180.000 3.000 -OL3 O06 CO1 O05 90.000 3.000 -OL3 O06 CO1 O07 90.000 3.000 -OL3 O08 CO1 O10 90.000 3.000 -OL3 O08 CO1 N04 90.000 3.000 -OL3 O10 CO1 N04 90.000 3.000 -OL3 O05 CO1 O07 90.000 3.000 -OL3 O08 CO1 O05 90.000 3.000 -OL3 O10 CO1 O05 180.000 3.000 -OL3 N04 CO1 O05 90.000 3.000 -OL3 O08 CO1 O07 180.000 3.000 -OL3 O10 CO1 O07 90.000 3.000 -OL3 N04 CO1 O07 90.000 3.000 -OL3 CO1 O08 HO08 120.000 3.000 -OL3 CO1 O10 C16 124.401 3.000 -OL3 O10 C16 H37 90.744 3.000 -OL3 O10 C16 C17 117.102 3.000 -OL3 O10 C16 O11 119.295 3.000 -OL3 H37 C16 C17 90.668 3.000 -OL3 H37 C16 O11 90.714 3.000 -OL3 C17 C16 O11 123.558 3.000 -OL3 C16 C17 H40 109.447 3.000 -OL3 C16 C17 H39 109.492 3.000 -OL3 C16 C17 H38 109.513 3.000 -OL3 H40 C17 H39 109.483 3.000 -OL3 H40 C17 H38 109.442 3.000 -OL3 H39 C17 H38 109.450 3.000 -OL3 C16 O11 CO3 124.460 3.000 -OL3 CO1 N04 C18 118.933 3.000 -OL3 CO1 N04 C22 120.362 3.000 -OL3 C18 N04 C22 120.622 3.000 -OL3 N04 C18 H31 118.737 3.000 -OL3 N04 C18 C19 122.558 3.000 -OL3 H31 C18 C19 118.705 3.000 -OL3 C18 C19 H30 120.216 3.000 -OL3 C18 C19 C20 119.590 3.000 -OL3 H30 C19 C20 120.195 3.000 -OL3 C19 C20 H29 119.041 3.000 -OL3 C19 C20 C21 121.902 3.000 -OL3 H29 C20 C21 119.058 3.000 -OL3 C20 C21 H28 120.846 3.000 -OL3 C20 C21 C22 118.328 3.000 -OL3 H28 C21 C22 120.826 3.000 -OL3 C21 C22 H27 121.577 3.000 -OL3 C21 C22 N04 116.883 3.000 -OL3 H27 C22 N04 121.540 3.000 +OL3 CO2 O14 C04 109.47 5.0 +OL3 CO4 O03 C04 109.47 5.0 +OL3 CO1 O10 C16 109.47 5.0 +OL3 CO3 O11 C16 109.47 5.0 +OL3 O04 C13 N03 125.896 1.55 +OL3 O04 C13 N02 125.896 1.55 +OL3 N03 C13 N02 108.208 1.50 +OL3 C13 N03 C11 113.758 1.58 +OL3 C13 N03 H1 121.984 3.00 +OL3 C11 N03 H1 124.258 3.00 +OL3 N03 C11 C10 114.000 3.00 +OL3 N03 C11 C12 102.833 1.50 +OL3 N03 C11 H2 110.185 1.50 +OL3 C10 C11 C12 108.476 3.00 +OL3 C10 C11 H2 110.608 1.50 +OL3 C12 C11 H2 110.728 1.50 +OL3 C11 C10 S01 106.405 3.00 +OL3 C11 C10 H3 110.391 1.50 +OL3 C11 C10 H4 110.391 1.50 +OL3 S01 C10 H3 110.460 1.50 +OL3 S01 C10 H4 110.460 1.50 +OL3 H3 C10 H4 108.555 1.50 +OL3 C10 S01 C09 89.912 3.00 +OL3 C13 N02 C12 113.758 1.58 +OL3 C13 N02 H5 121.984 3.00 +OL3 C12 N02 H5 124.258 3.00 +OL3 C11 C12 N02 102.833 1.50 +OL3 C11 C12 C09 108.461 1.50 +OL3 C11 C12 H6 110.728 1.50 +OL3 N02 C12 C09 114.000 3.00 +OL3 N02 C12 H6 110.185 1.50 +OL3 C09 C12 H6 110.742 1.50 +OL3 S01 C09 C12 104.439 3.00 +OL3 S01 C09 C08 112.468 3.00 +OL3 S01 C09 H7 107.905 1.50 +OL3 C12 C09 C08 115.638 3.00 +OL3 C12 C09 H7 108.008 1.50 +OL3 C08 C09 H7 107.958 1.50 +OL3 C09 C08 C07 114.367 3.00 +OL3 C09 C08 H8 108.636 1.50 +OL3 C09 C08 H9 108.636 1.50 +OL3 C07 C08 H8 108.645 1.50 +OL3 C07 C08 H9 108.645 1.50 +OL3 H8 C08 H9 107.591 1.50 +OL3 C08 C07 C06 112.579 3.00 +OL3 C08 C07 H10 109.093 1.50 +OL3 C08 C07 H11 109.093 1.50 +OL3 C06 C07 H10 108.661 1.50 +OL3 C06 C07 H11 108.661 1.50 +OL3 H10 C07 H11 107.572 1.94 +OL3 C07 C06 C05 113.986 3.00 +OL3 C07 C06 H12 108.606 1.80 +OL3 C07 C06 H13 108.606 1.80 +OL3 C05 C06 H12 108.843 1.50 +OL3 C05 C06 H13 108.843 1.50 +OL3 H12 C06 H13 107.566 1.82 +OL3 C06 C05 C01 112.779 1.69 +OL3 C06 C05 H14 108.951 1.50 +OL3 C06 C05 H15 108.951 1.50 +OL3 C01 C05 H14 108.933 1.50 +OL3 C01 C05 H15 108.933 1.50 +OL3 H14 C05 H15 107.827 1.56 +OL3 C05 C01 O01 121.605 1.50 +OL3 C05 C01 N01 116.724 2.00 +OL3 O01 C01 N01 121.672 1.50 +OL3 C01 N01 C02 124.354 3.00 +OL3 C01 N01 H16 117.506 3.00 +OL3 C02 N01 H16 118.140 3.00 +OL3 N01 C02 C37 112.200 2.75 +OL3 N01 C02 H17 108.989 1.50 +OL3 N01 C02 H18 108.989 1.50 +OL3 C37 C02 H17 109.155 1.50 +OL3 C37 C02 H18 109.155 1.50 +OL3 H17 C02 H18 107.932 1.94 +OL3 C02 C37 C04 113.014 3.00 +OL3 C02 C37 H19 108.801 1.50 +OL3 C02 C37 H20 108.801 1.50 +OL3 C04 C37 H19 108.779 1.50 +OL3 C04 C37 H20 108.779 1.50 +OL3 H19 C37 H20 107.693 2.03 +OL3 C37 C04 O14 108.583 3.00 +OL3 C37 C04 O03 108.583 3.00 +OL3 C37 C04 H21 109.541 1.50 +OL3 O14 C04 O03 107.236 3.00 +OL3 O14 C04 H21 109.287 3.00 +OL3 O03 C04 H21 109.287 3.00 +OL3 C44 N07 C40 116.943 2.24 +OL3 N07 C44 C43 123.214 2.84 +OL3 N07 C44 H22 118.179 1.50 +OL3 C43 C44 H22 118.607 1.50 +OL3 C44 C43 C42 118.687 1.50 +OL3 C44 C43 H23 120.589 1.50 +OL3 C42 C43 H23 120.724 1.50 +OL3 C43 C42 C41 119.256 3.00 +OL3 C43 C42 H24 120.372 1.50 +OL3 C41 C42 H24 120.372 1.50 +OL3 C42 C41 C40 118.687 1.50 +OL3 C42 C41 H25 120.724 1.50 +OL3 C40 C41 H25 120.589 1.50 +OL3 N07 C40 C41 123.214 2.84 +OL3 N07 C40 H26 118.179 1.50 +OL3 C41 C40 H26 118.607 1.50 +OL3 C22 N04 C18 116.943 2.24 +OL3 N04 C22 C21 123.214 2.84 +OL3 N04 C22 H27 118.179 1.50 +OL3 C21 C22 H27 118.607 1.50 +OL3 C22 C21 C20 118.687 1.50 +OL3 C22 C21 H28 120.589 1.50 +OL3 C20 C21 H28 120.724 1.50 +OL3 C21 C20 C19 119.256 3.00 +OL3 C21 C20 H29 120.372 1.50 +OL3 C19 C20 H29 120.372 1.50 +OL3 C20 C19 C18 118.687 1.50 +OL3 C20 C19 H30 120.724 1.50 +OL3 C18 C19 H30 120.589 1.50 +OL3 N04 C18 C19 123.214 2.84 +OL3 N04 C18 H31 118.179 1.50 +OL3 C19 C18 H31 118.607 1.50 +OL3 C34 N06 C28 116.943 2.24 +OL3 N06 C34 C35 123.214 2.84 +OL3 N06 C34 H32 118.179 1.50 +OL3 C35 C34 H32 118.607 1.50 +OL3 C34 C35 C30 118.687 1.50 +OL3 C34 C35 H33 120.589 1.50 +OL3 C30 C35 H33 120.724 1.50 +OL3 C35 C30 C29 119.256 3.00 +OL3 C35 C30 H34 120.372 1.50 +OL3 C29 C30 H34 120.372 1.50 +OL3 C30 C29 C28 118.687 1.50 +OL3 C30 C29 H35 120.724 1.50 +OL3 C28 C29 H35 120.589 1.50 +OL3 N06 C28 C29 123.214 2.84 +OL3 N06 C28 H36 118.179 1.50 +OL3 C29 C28 H36 118.607 1.50 +OL3 O11 C16 C17 113.213 3.00 +OL3 O11 C16 O10 107.236 3.00 +OL3 O11 C16 H37 109.287 3.00 +OL3 C17 C16 O10 113.213 3.00 +OL3 C17 C16 H37 109.125 3.00 +OL3 O10 C16 H37 109.287 3.00 +OL3 C16 C17 H38 109.125 3.00 +OL3 C16 C17 H39 109.125 3.00 +OL3 C16 C17 H40 109.125 3.00 +OL3 H38 C17 H39 109.512 1.50 +OL3 H38 C17 H40 109.512 1.50 +OL3 H39 C17 H40 109.512 1.50 +OL3 C32 N05 C24 116.943 2.24 +OL3 N05 C32 C33 123.214 2.84 +OL3 N05 C32 H44 118.179 1.50 +OL3 C33 C32 H44 118.607 1.50 +OL3 C32 C33 C26 118.687 1.50 +OL3 C32 C33 H45 120.589 1.50 +OL3 C26 C33 H45 120.724 1.50 +OL3 C33 C26 C25 119.256 3.00 +OL3 C33 C26 H46 120.372 1.50 +OL3 C25 C26 H46 120.372 1.50 +OL3 C26 C25 C24 118.687 1.50 +OL3 C26 C25 H47 120.724 1.50 +OL3 C24 C25 H47 120.589 1.50 +OL3 N05 C24 C25 123.214 2.84 +OL3 N05 C24 H48 118.179 1.50 +OL3 C25 C24 H48 118.607 1.50 +OL3 O05 CO1 O07 90.027 7.605 +OL3 O05 CO1 O06 89.039 8.395 +OL3 O05 CO1 O08 90.027 7.605 +OL3 O05 CO1 N04 91.088 7.647 +OL3 O05 CO1 O10 170.619 9.343 +OL3 O07 CO1 O06 89.039 8.395 +OL3 O07 CO1 O08 170.619 9.343 +OL3 O07 CO1 N04 91.088 7.647 +OL3 O07 CO1 O10 90.027 7.605 +OL3 O06 CO1 O08 89.039 8.395 +OL3 O06 CO1 N04 174.978 11.913 +OL3 O06 CO1 O10 89.039 8.395 +OL3 O08 CO1 N04 91.088 7.647 +OL3 O08 CO1 O10 90.027 7.605 +OL3 N04 CO1 O10 91.088 7.647 +OL3 O09 CO2 O14 90.027 7.605 +OL3 O09 CO2 N05 91.088 7.647 +OL3 O09 CO2 O05 89.039 8.395 +OL3 O09 CO2 O12 170.619 9.343 +OL3 O09 CO2 O06 90.027 7.605 +OL3 O14 CO2 N05 91.088 7.647 +OL3 O14 CO2 O05 89.039 8.395 +OL3 O14 CO2 O12 90.027 7.605 +OL3 O14 CO2 O06 170.619 9.343 +OL3 N05 CO2 O05 174.978 11.913 +OL3 N05 CO2 O12 91.088 7.647 +OL3 N05 CO2 O06 91.088 7.647 +OL3 O05 CO2 O12 89.039 8.395 +OL3 O05 CO2 O06 89.039 8.395 +OL3 O12 CO2 O06 90.027 7.605 +OL3 N06 CO3 O11 89.57 6.497 +OL3 N06 CO3 O07 162.542 12.511 +OL3 N06 CO3 O12 89.57 6.497 +OL3 N06 CO3 O06 100.779 8.216 +OL3 O11 CO3 O07 88.904 5.26 +OL3 O11 CO3 O12 162.182 6.805 +OL3 O11 CO3 O06 97.497 6.948 +OL3 O07 CO3 O12 88.904 5.26 +OL3 O07 CO3 O06 95.43 8.07 +OL3 O12 CO3 O06 97.497 6.948 +OL3 O03 CO4 O05 90.027 7.605 +OL3 O03 CO4 O07 170.619 9.343 +OL3 O03 CO4 O12 89.039 8.395 +OL3 O03 CO4 O15 90.027 7.605 +OL3 O03 CO4 N07 91.088 7.647 +OL3 O05 CO4 O07 90.027 7.605 +OL3 O05 CO4 O12 89.039 8.395 +OL3 O05 CO4 O15 170.619 9.343 +OL3 O05 CO4 N07 91.088 7.647 +OL3 O07 CO4 O12 89.039 8.395 +OL3 O07 CO4 O15 90.027 7.605 +OL3 O07 CO4 N07 91.088 7.647 +OL3 O12 CO4 O15 89.039 8.395 +OL3 O12 CO4 N07 174.978 11.913 +OL3 O15 CO4 N07 91.088 7.647 loop_ _chem_comp_tor.comp_id @@ -644,76 +724,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OL3 var_1 O01 C01 C05 C06 -44.445 20.000 3 -OL3 var_2 C01 C05 C06 C07 -65.912 20.000 3 -OL3 var_3 C05 C06 C07 C08 178.058 20.000 3 -OL3 var_4 C06 C07 C08 C09 174.514 20.000 3 -OL3 var_5 C07 C08 C09 C12 164.272 20.000 3 -OL3 var_6 C08 C09 S01 C10 -171.465 20.000 3 -OL3 var_7 C09 S01 C10 C11 41.292 20.000 3 -OL3 var_8 C08 C09 C12 N02 51.886 20.000 3 -OL3 var_9 C09 C12 C11 N03 -117.475 20.000 3 -OL3 var_10 C12 C11 C10 S01 -28.681 20.000 3 -OL3 var_11 C12 C11 N03 C13 1.010 20.000 3 -OL3 var_12 C09 C12 N02 C13 113.850 20.000 3 -OL3 var_13 C12 N02 C13 O04 178.417 20.000 2 -OL3 var_14 N02 C13 N03 C11 -2.970 20.000 2 -OL3 var_15 O01 C01 N01 C02 6.817 20.000 2 -OL3 var_16 C01 N01 C02 C37 -98.723 20.000 3 -OL3 var_17 N01 C02 C37 C04 165.081 20.000 3 -OL3 var_18 C02 C37 C04 O03 9.069 20.000 3 -OL3 var_19 C37 C04 O14 CO2 178.987 20.000 3 -OL3 var_20 C37 C04 O03 CO4 -179.503 20.000 3 -OL3 var_21 C04 O03 CO4 O12 0.000 20.000 3 -OL3 var_22 CO1 O05 CO4 O07 0.000 20.000 3 -OL3 var_23 CO3 O07 CO4 O12 0.000 20.000 3 -OL3 var_24 HO15 O15 CO4 O03 0.000 20.000 3 -OL3 var_25 C40 N07 CO4 O03 0.000 20.000 3 -OL3 CONST_1 CO4 N07 C44 C43 -179.717 0.000 0 -OL3 CONST_2 CO4 N07 C40 C41 179.274 0.000 0 -OL3 CONST_3 N07 C40 C41 C42 -1.087 0.000 0 -OL3 CONST_4 C40 C41 C42 C43 -2.480 0.000 0 -OL3 CONST_5 C41 C42 C43 C44 2.550 0.000 0 -OL3 CONST_6 C42 C43 C44 N07 0.975 0.000 0 -OL3 var_26 CO2 O12 CO4 O03 0.000 20.000 3 -OL3 var_27 CO2 O12 CO3 O06 0.000 20.000 3 -OL3 var_28 CO4 O12 CO2 O14 0.000 20.000 3 -OL3 var_29 C04 O14 CO2 O12 0.000 20.000 3 -OL3 var_30 CO1 O05 CO2 O12 0.000 20.000 3 -OL3 var_31 CO2 O05 CO1 O06 0.000 20.000 3 -OL3 var_32 HO09 O09 CO2 O14 0.000 20.000 3 -OL3 var_33 C24 N05 CO2 O12 0.000 20.000 3 -OL3 CONST_7 CO2 N05 C32 C33 -179.515 0.000 0 -OL3 CONST_8 CO2 N05 C24 C25 179.096 0.000 0 -OL3 CONST_9 N05 C24 C25 C26 -1.141 0.000 0 -OL3 CONST_10 C24 C25 C26 C33 0.615 0.000 0 -OL3 CONST_11 C25 C26 C33 C32 -0.853 0.000 0 -OL3 CONST_12 C26 C33 C32 N05 1.703 0.000 0 -OL3 var_34 CO3 O06 CO2 O12 0.000 20.000 3 -OL3 var_35 CO2 O06 CO3 O12 0.000 20.000 3 -OL3 var_36 C16 O11 CO3 O07 0.000 20.000 3 -OL3 var_37 C28 N06 CO3 O06 0.000 20.000 3 -OL3 CONST_13 CO3 N06 C34 C35 179.682 0.000 0 -OL3 CONST_14 CO3 N06 C28 O06 -1.521 0.000 0 -OL3 CONST_15 N06 C28 C29 C30 -0.069 0.000 0 -OL3 CONST_16 C28 C29 C30 C35 0.112 0.000 0 -OL3 CONST_17 C29 C30 C35 C34 -0.569 0.000 0 -OL3 CONST_18 C30 C35 C34 N06 0.965 0.000 0 -OL3 var_38 CO1 O07 CO3 O11 0.000 20.000 3 -OL3 var_39 CO4 O07 CO1 O05 0.000 20.000 3 -OL3 var_40 CO2 O06 CO1 O05 0.000 20.000 3 -OL3 var_41 HO08 O08 CO1 O06 0.000 20.000 3 -OL3 var_42 C16 O10 CO1 O07 0.000 20.000 3 -OL3 var_43 CO1 O10 C16 O11 5.960 20.000 3 -OL3 var_44 O10 C16 C17 H38 2.459 20.000 3 -OL3 var_45 O10 C16 O11 CO3 -9.645 20.000 3 -OL3 var_46 C18 N04 CO1 O08 0.000 20.000 3 -OL3 CONST_19 CO1 N04 C22 C21 -178.614 0.000 0 -OL3 CONST_20 CO1 N04 C18 C19 -179.311 0.000 0 -OL3 CONST_21 N04 C18 C19 C20 -4.038 0.000 0 -OL3 CONST_22 C18 C19 C20 C21 2.219 0.000 0 -OL3 CONST_23 C19 C20 C21 C22 -0.363 0.000 0 -OL3 CONST_24 C20 C21 C22 N04 0.261 0.000 0 +OL3 sp3_sp3_52 C05 C06 C07 C08 180.000 10.0 3 +OL3 sp3_sp3_61 C01 C05 C06 C07 180.000 10.0 3 +OL3 sp2_sp3_14 O01 C01 C05 C06 120.000 20.0 6 +OL3 sp2_sp2_81 C05 C01 N01 C02 180.000 5.0 2 +OL3 sp2_sp2_84 O01 C01 N01 H16 180.000 5.0 2 +OL3 sp2_sp3_20 C01 N01 C02 C37 120.000 20.0 6 +OL3 sp3_sp3_70 N01 C02 C37 C04 180.000 10.0 3 +OL3 sp3_sp3_82 O14 C04 C37 C02 60.000 10.0 3 +OL3 sp2_sp2_1 N02 C13 N03 C11 0.000 5.0 1 +OL3 sp2_sp2_4 O04 C13 N03 H1 0.000 5.0 1 +OL3 sp2_sp2_77 N03 C13 N02 C12 0.000 5.0 1 +OL3 sp2_sp2_80 O04 C13 N02 H5 0.000 5.0 1 +OL3 const_59 C43 C44 N07 C40 0.000 0.0 1 +OL3 const_85 C41 C40 N07 C44 0.000 0.0 1 +OL3 const_61 C42 C43 C44 N07 0.000 0.0 1 +OL3 const_64 H23 C43 C44 H22 0.000 0.0 1 +OL3 const_65 C41 C42 C43 C44 0.000 0.0 1 +OL3 const_68 H24 C42 C43 H23 0.000 0.0 1 +OL3 const_69 C40 C41 C42 C43 0.000 0.0 1 +OL3 const_72 H25 C41 C42 H24 0.000 0.0 1 +OL3 const_73 N07 C40 C41 C42 0.000 0.0 1 +OL3 const_76 H26 C40 C41 H25 0.000 0.0 1 +OL3 const_sp2_sp2_5 C21 C22 N04 C18 0.000 0.0 1 +OL3 const_87 C19 C18 N04 C22 0.000 0.0 1 +OL3 sp2_sp3_2 C13 N03 C11 C10 120.000 20.0 6 +OL3 const_sp2_sp2_7 C20 C21 C22 N04 0.000 0.0 1 +OL3 const_10 H28 C21 C22 H27 0.000 0.0 1 +OL3 const_11 C19 C20 C21 C22 0.000 0.0 1 +OL3 const_14 H29 C20 C21 H28 0.000 0.0 1 +OL3 const_15 C18 C19 C20 C21 0.000 0.0 1 +OL3 const_18 H30 C19 C20 H29 0.000 0.0 1 +OL3 const_19 N04 C18 C19 C20 0.000 0.0 1 +OL3 const_22 H31 C18 C19 H30 0.000 0.0 1 +OL3 const_41 C35 C34 N06 C28 0.000 0.0 1 +OL3 const_89 C29 C28 N06 C34 0.000 0.0 1 +OL3 const_43 N06 C34 C35 C30 0.000 0.0 1 +OL3 const_46 H32 C34 C35 H33 0.000 0.0 1 +OL3 const_47 C29 C30 C35 C34 0.000 0.0 1 +OL3 const_50 H34 C30 C35 H33 0.000 0.0 1 +OL3 const_51 C28 C29 C30 C35 0.000 0.0 1 +OL3 const_54 H35 C29 C30 H34 0.000 0.0 1 +OL3 sp3_sp3_2 S01 C10 C11 N03 180.000 10.0 3 +OL3 sp3_sp3_25 N03 C11 C12 N02 60.000 10.0 3 +OL3 const_55 N06 C28 C29 C30 0.000 0.0 1 +OL3 const_58 H36 C28 C29 H35 0.000 0.0 1 +OL3 sp3_sp3_91 O11 C16 C17 H38 60.000 10.0 3 +OL3 sp3_sp3_10 C11 C10 S01 C09 -60.000 10.0 3 +OL3 const_23 C33 C32 N05 C24 0.000 0.0 1 +OL3 const_91 C25 C24 N05 C32 0.000 0.0 1 +OL3 const_25 N05 C32 C33 C26 0.000 0.0 1 +OL3 const_28 H44 C32 C33 H45 0.000 0.0 1 +OL3 const_29 C25 C26 C33 C32 0.000 0.0 1 +OL3 const_32 H46 C26 C33 H45 0.000 0.0 1 +OL3 const_33 C24 C25 C26 C33 0.000 0.0 1 +OL3 const_36 H47 C25 C26 H46 0.000 0.0 1 +OL3 const_37 N05 C24 C25 C26 0.000 0.0 1 +OL3 const_40 H48 C24 C25 H47 0.000 0.0 1 +OL3 sp3_sp3_14 C08 C09 S01 C10 -60.000 10.0 3 +OL3 sp2_sp3_7 C13 N02 C12 C11 0.000 20.0 6 +OL3 sp3_sp3_19 C08 C09 C12 C11 180.000 10.0 3 +OL3 sp3_sp3_34 C07 C08 C09 S01 180.000 10.0 3 +OL3 sp3_sp3_43 C06 C07 C08 C09 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -723,98 +795,135 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OL3 chir_01 C11 N03 C10 C12 negativ . . . . . -OL3 chir_02 C12 C11 N02 C09 positiv . . . . . -OL3 chir_03 C09 S01 C12 C08 positiv . . . . . -OL3 chir_04 C04 C37 O14 O03 negativ . . . . . -OL3 chir_05 O05 CO4 CO1 CO2 positiv . . . . . -OL3 chir_06 O07 CO4 CO1 CO3 negativ . . . . . -OL3 chir_07 O12 CO4 CO3 CO2 negativ . . . . . -OL3 chir_08 C16 O11 C17 O10 negativ . . . . . -OL3 chir_09 O06 CO1 CO3 CO2 positiv . . . . . -OL3 chir_10 CO4 O03 O07 O15 cross4 O12 O05 N07 . . -OL3 chir_11 CO1 O06 N04 O08 cross4 O05 O07 O10 . . -OL3 chir_12 CO3 O06 . N06 cross6 O11 . O07 O12 . -OL3 chir_13 CO2 O12 O09 O14 cross4 O05 O06 N05 . . +OL3 chir_1 C11 N03 C10 C12 negative +OL3 chir_2 C12 N02 C09 C11 positive +OL3 chir_3 C09 S01 C12 C08 positive +OL3 chir_4 C04 O14 O03 C37 both +OL3 chir_5 C16 O11 O10 C17 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OL3 plan-1 C13 0.020 -OL3 plan-1 O04 0.020 -OL3 plan-1 N03 0.020 -OL3 plan-1 N02 0.020 -OL3 plan-1 H1 0.020 -OL3 plan-1 H5 0.020 -OL3 plan-2 N03 0.020 -OL3 plan-2 C13 0.020 -OL3 plan-2 C11 0.020 -OL3 plan-2 H1 0.020 -OL3 plan-3 N02 0.020 -OL3 plan-3 C13 0.020 -OL3 plan-3 C12 0.020 -OL3 plan-3 H5 0.020 -OL3 plan-4 C01 0.020 -OL3 plan-4 C05 0.020 -OL3 plan-4 O01 0.020 -OL3 plan-4 N01 0.020 -OL3 plan-4 H16 0.020 -OL3 plan-5 N01 0.020 -OL3 plan-5 C01 0.020 -OL3 plan-5 C02 0.020 -OL3 plan-5 H16 0.020 -OL3 plan-6 N07 0.020 -OL3 plan-6 CO4 0.020 -OL3 plan-6 C44 0.020 -OL3 plan-6 C40 0.020 -OL3 plan-6 C43 0.020 -OL3 plan-6 C42 0.020 -OL3 plan-6 C41 0.020 -OL3 plan-6 H22 0.020 -OL3 plan-6 H23 0.020 -OL3 plan-6 H24 0.020 -OL3 plan-6 H25 0.020 -OL3 plan-6 H26 0.020 -OL3 plan-7 N04 0.020 -OL3 plan-7 CO1 0.020 -OL3 plan-7 C22 0.020 -OL3 plan-7 C18 0.020 -OL3 plan-7 C21 0.020 -OL3 plan-7 C20 0.020 -OL3 plan-7 C19 0.020 -OL3 plan-7 H27 0.020 -OL3 plan-7 H28 0.020 -OL3 plan-7 H29 0.020 -OL3 plan-7 H30 0.020 -OL3 plan-7 H31 0.020 -OL3 plan-8 N06 0.020 -OL3 plan-8 CO3 0.020 -OL3 plan-8 C34 0.020 -OL3 plan-8 C28 0.020 -OL3 plan-8 C35 0.020 -OL3 plan-8 C30 0.020 -OL3 plan-8 C29 0.020 -OL3 plan-8 H32 0.020 -OL3 plan-8 H33 0.020 -OL3 plan-8 H34 0.020 -OL3 plan-8 H35 0.020 -OL3 plan-8 H36 0.020 -OL3 plan-9 N05 0.020 -OL3 plan-9 CO2 0.020 -OL3 plan-9 C32 0.020 -OL3 plan-9 C24 0.020 -OL3 plan-9 C33 0.020 -OL3 plan-9 C26 0.020 -OL3 plan-9 C25 0.020 -OL3 plan-9 H44 0.020 -OL3 plan-9 H45 0.020 -OL3 plan-9 H46 0.020 -OL3 plan-9 H47 0.020 -OL3 plan-9 H48 0.020 +OL3 plan-1 C40 0.020 +OL3 plan-1 C41 0.020 +OL3 plan-1 C42 0.020 +OL3 plan-1 C43 0.020 +OL3 plan-1 C44 0.020 +OL3 plan-1 H22 0.020 +OL3 plan-1 H23 0.020 +OL3 plan-1 H24 0.020 +OL3 plan-1 H25 0.020 +OL3 plan-1 H26 0.020 +OL3 plan-1 N07 0.020 +OL3 plan-2 C18 0.020 +OL3 plan-2 C19 0.020 +OL3 plan-2 C20 0.020 +OL3 plan-2 C21 0.020 +OL3 plan-2 C22 0.020 +OL3 plan-2 H27 0.020 +OL3 plan-2 H28 0.020 +OL3 plan-2 H29 0.020 +OL3 plan-2 H30 0.020 +OL3 plan-2 H31 0.020 +OL3 plan-2 N04 0.020 +OL3 plan-3 C28 0.020 +OL3 plan-3 C29 0.020 +OL3 plan-3 C30 0.020 +OL3 plan-3 C34 0.020 +OL3 plan-3 C35 0.020 +OL3 plan-3 H32 0.020 +OL3 plan-3 H33 0.020 +OL3 plan-3 H34 0.020 +OL3 plan-3 H35 0.020 +OL3 plan-3 H36 0.020 +OL3 plan-3 N06 0.020 +OL3 plan-4 C24 0.020 +OL3 plan-4 C25 0.020 +OL3 plan-4 C26 0.020 +OL3 plan-4 C32 0.020 +OL3 plan-4 C33 0.020 +OL3 plan-4 H44 0.020 +OL3 plan-4 H45 0.020 +OL3 plan-4 H46 0.020 +OL3 plan-4 H47 0.020 +OL3 plan-4 H48 0.020 +OL3 plan-4 N05 0.020 +OL3 plan-5 C13 0.020 +OL3 plan-5 N02 0.020 +OL3 plan-5 N03 0.020 +OL3 plan-5 O04 0.020 +OL3 plan-6 C11 0.020 +OL3 plan-6 C13 0.020 +OL3 plan-6 H1 0.020 +OL3 plan-6 N03 0.020 +OL3 plan-7 C12 0.020 +OL3 plan-7 C13 0.020 +OL3 plan-7 H5 0.020 +OL3 plan-7 N02 0.020 +OL3 plan-8 C01 0.020 +OL3 plan-8 C05 0.020 +OL3 plan-8 N01 0.020 +OL3 plan-8 O01 0.020 +OL3 plan-9 C01 0.020 +OL3 plan-9 C02 0.020 +OL3 plan-9 H16 0.020 +OL3 plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OL3 ring-1 C13 NO +OL3 ring-1 N03 NO +OL3 ring-1 C11 NO +OL3 ring-1 N02 NO +OL3 ring-1 C12 NO +OL3 ring-2 N07 YES +OL3 ring-2 C44 YES +OL3 ring-2 C43 YES +OL3 ring-2 C42 YES +OL3 ring-2 C41 YES +OL3 ring-2 C40 YES +OL3 ring-3 N04 YES +OL3 ring-3 C22 YES +OL3 ring-3 C21 YES +OL3 ring-3 C20 YES +OL3 ring-3 C19 YES +OL3 ring-3 C18 YES +OL3 ring-4 N06 YES +OL3 ring-4 C34 YES +OL3 ring-4 C35 YES +OL3 ring-4 C30 YES +OL3 ring-4 C29 YES +OL3 ring-4 C28 YES +OL3 ring-5 C11 NO +OL3 ring-5 C10 NO +OL3 ring-5 S01 NO +OL3 ring-5 C12 NO +OL3 ring-5 C09 NO +OL3 ring-6 N05 YES +OL3 ring-6 C32 YES +OL3 ring-6 C33 YES +OL3 ring-6 C26 YES +OL3 ring-6 C25 YES +OL3 ring-6 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OL3 acedrg 290 "dictionary generator" +OL3 acedrg_database 12 "data source" +OL3 rdkit 2019.09.1 "Chemoinformatics tool" +OL3 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OL3 servalcat 0.4.62 'optimization tool' diff --git a/o/OL5.cif b/o/OL5.cif new file mode 100644 index 0000000000..d877d4353d --- /dev/null +++ b/o/OL5.cif @@ -0,0 +1,719 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OL5 OL5 N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine NON-POLYMER 90 50 . + +data_comp_OL5 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OL5 CO4 CO4 CO CO 9.00 -2.974 -2.396 -16.755 +OL5 CO1 CO1 CO CO 9.00 -0.919 -3.061 -18.798 +OL5 CO3 CO3 CO CO 7.00 -2.575 -1.383 -19.486 +OL5 CO2 CO2 CO CO 9.00 -3.621 -4.022 -18.876 +OL5 O04 O04 O O 0 -14.309 1.201 -7.915 +OL5 C13 C13 C CR5 0 -13.138 0.901 -8.193 +OL5 N03 N03 N NH1 0 -12.108 0.845 -7.330 +OL5 C11 C11 C CH1 0 -10.872 0.408 -7.941 +OL5 C10 C10 C CH2 0 -10.414 -0.968 -7.455 +OL5 S01 S01 S S2 0 -11.137 -2.169 -8.566 +OL5 N02 N02 N NH1 0 -12.672 0.581 -9.415 +OL5 C12 C12 C CH1 0 -11.247 0.327 -9.444 +OL5 C09 C09 C CH1 0 -10.801 -1.079 -9.982 +OL5 C08 C08 C CH2 0 -11.428 -1.595 -11.282 +OL5 C07 C07 C CH2 0 -10.760 -2.814 -11.930 +OL5 C06 C06 C CH2 0 -11.375 -3.242 -13.272 +OL5 C05 C05 C CH2 0 -10.701 -4.413 -13.989 +OL5 C01 C01 C C 0 -9.355 -4.061 -14.592 +OL5 O01 O01 O O 0 -9.267 -3.167 -15.450 +OL5 N01 N01 N NH1 0 -8.270 -4.726 -14.154 +OL5 C02 C02 C CH2 0 -6.873 -4.424 -14.449 +OL5 C37 C37 C CH2 0 -6.421 -4.933 -15.816 +OL5 C04 C04 C CH1 0 -5.006 -4.565 -16.238 +OL5 O14 O14 O OC -1 -4.805 -5.104 -17.535 +OL5 O03 O03 O OC -1 -4.858 -3.154 -16.300 +OL5 O05 O05 O O -2 -2.065 -4.115 -17.499 +OL5 O07 O07 O O -2 -1.438 -1.423 -17.748 +OL5 N07 N07 N NRD6 0 -1.930 -2.704 -14.908 +OL5 C44 C44 C CR16 0 -1.802 -3.827 -14.195 +OL5 C43 C43 C CR16 0 -0.872 -3.986 -13.206 +OL5 C42 C42 C CR16 0 -0.028 -2.952 -12.927 +OL5 C41 C41 C CR16 0 -0.135 -1.794 -13.639 +OL5 C40 C40 C CR16 0 -1.089 -1.707 -14.614 +OL5 O12 O12 O O -2 -4.162 -2.064 -18.392 +OL5 N06 N06 N NRD6 0 -3.926 -0.525 -20.860 +OL5 C34 C34 C CR16 0 -3.835 -0.888 -22.142 +OL5 C35 C35 C CR16 0 -4.854 -0.726 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107.591 1.50 +OL5 C08 C07 C06 112.579 3.00 +OL5 C08 C07 H10 109.093 1.50 +OL5 C08 C07 H11 109.093 1.50 +OL5 C06 C07 H10 108.661 1.50 +OL5 C06 C07 H11 108.661 1.50 +OL5 H10 C07 H11 107.572 1.94 +OL5 C07 C06 C05 113.986 3.00 +OL5 C07 C06 H12 108.606 1.80 +OL5 C07 C06 H13 108.606 1.80 +OL5 C05 C06 H12 108.843 1.50 +OL5 C05 C06 H13 108.843 1.50 +OL5 H12 C06 H13 107.566 1.82 +OL5 C06 C05 C01 112.779 1.69 +OL5 C06 C05 H14 108.951 1.50 +OL5 C06 C05 H15 108.951 1.50 +OL5 C01 C05 H14 108.933 1.50 +OL5 C01 C05 H15 108.933 1.50 +OL5 H14 C05 H15 107.827 1.56 +OL5 C05 C01 O01 121.605 1.50 +OL5 C05 C01 N01 116.724 2.00 +OL5 O01 C01 N01 121.672 1.50 +OL5 C01 N01 C02 124.354 3.00 +OL5 C01 N01 H16 117.506 3.00 +OL5 C02 N01 H16 118.140 3.00 +OL5 N01 C02 C37 112.200 2.75 +OL5 N01 C02 H17 108.989 1.50 +OL5 N01 C02 H18 108.989 1.50 +OL5 C37 C02 H17 109.155 1.50 +OL5 C37 C02 H18 109.155 1.50 +OL5 H17 C02 H18 107.932 1.94 +OL5 C02 C37 C04 113.014 3.00 +OL5 C02 C37 H19 108.801 1.50 +OL5 C02 C37 H20 108.801 1.50 +OL5 C04 C37 H19 108.779 1.50 +OL5 C04 C37 H20 108.779 1.50 +OL5 H19 C37 H20 107.693 2.03 +OL5 C37 C04 O14 108.583 3.00 +OL5 C37 C04 O03 108.583 3.00 +OL5 C37 C04 H21 109.541 1.50 +OL5 O14 C04 O03 107.236 3.00 +OL5 O14 C04 H21 109.287 3.00 +OL5 O03 C04 H21 109.287 3.00 +OL5 C44 N07 C40 116.943 2.24 +OL5 N07 C44 C43 123.214 2.84 +OL5 N07 C44 H22 118.179 1.50 +OL5 C43 C44 H22 118.607 1.50 +OL5 C44 C43 C42 118.687 1.50 +OL5 C44 C43 H23 120.589 1.50 +OL5 C42 C43 H23 120.724 1.50 +OL5 C43 C42 C41 119.256 3.00 +OL5 C43 C42 H24 120.372 1.50 +OL5 C41 C42 H24 120.372 1.50 +OL5 C42 C41 C40 118.687 1.50 +OL5 C42 C41 H25 120.724 1.50 +OL5 C40 C41 H25 120.589 1.50 +OL5 N07 C40 C41 123.214 2.84 +OL5 N07 C40 H26 118.179 1.50 +OL5 C41 C40 H26 118.607 1.50 +OL5 C34 N06 C28 116.943 2.24 +OL5 N06 C34 C35 123.214 2.84 +OL5 N06 C34 H27 118.179 1.50 +OL5 C35 C34 H27 118.607 1.50 +OL5 C34 C35 C30 118.687 1.50 +OL5 C34 C35 H28 120.589 1.50 +OL5 C30 C35 H28 120.724 1.50 +OL5 C35 C30 C29 119.256 3.00 +OL5 C35 C30 H29 120.372 1.50 +OL5 C29 C30 H29 120.372 1.50 +OL5 C30 C29 C28 118.687 1.50 +OL5 C30 C29 H30 120.724 1.50 +OL5 C28 C29 H30 120.589 1.50 +OL5 N06 C28 C29 123.214 2.84 +OL5 N06 C28 H31 118.179 1.50 +OL5 C29 C28 H31 118.607 1.50 +OL5 O11 C16 C17 113.213 3.00 +OL5 O11 C16 O10 107.236 3.00 +OL5 O11 C16 H32 109.287 3.00 +OL5 C17 C16 O10 113.213 3.00 +OL5 C17 C16 H32 109.125 3.00 +OL5 O10 C16 H32 109.287 3.00 +OL5 C16 C17 H33 109.125 3.00 +OL5 C16 C17 H34 109.125 3.00 +OL5 C16 C17 H35 109.125 3.00 +OL5 H33 C17 H34 109.512 1.50 +OL5 H33 C17 H35 109.512 1.50 +OL5 H34 C17 H35 109.512 1.50 +OL5 C32 N05 C24 116.943 2.24 +OL5 N05 C32 C33 123.214 2.84 +OL5 N05 C32 H39 118.179 1.50 +OL5 C33 C32 H39 118.607 1.50 +OL5 C32 C33 C26 118.687 1.50 +OL5 C32 C33 H40 120.589 1.50 +OL5 C26 C33 H40 120.724 1.50 +OL5 C33 C26 C25 119.256 3.00 +OL5 C33 C26 H41 120.372 1.50 +OL5 C25 C26 H41 120.372 1.50 +OL5 C26 C25 C24 118.687 1.50 +OL5 C26 C25 H42 120.724 1.50 +OL5 C24 C25 H42 120.589 1.50 +OL5 N05 C24 C25 123.214 2.84 +OL5 N05 C24 H43 118.179 1.50 +OL5 C25 C24 H43 118.607 1.50 +OL5 O05 CO1 O07 88.821 5.928 +OL5 O05 CO1 O06 96.905 9.536 +OL5 O05 CO1 O08 88.821 5.928 +OL5 O05 CO1 O10 162.367 9.857 +OL5 O07 CO1 O06 96.905 9.536 +OL5 O07 CO1 O08 162.367 9.857 +OL5 O07 CO1 O10 88.821 5.928 +OL5 O06 CO1 O08 96.905 9.536 +OL5 O06 CO1 O10 96.905 9.536 +OL5 O08 CO1 O10 88.821 5.928 +OL5 O09 CO2 O14 90.027 7.605 +OL5 O09 CO2 O05 89.039 8.395 +OL5 O09 CO2 O12 170.619 9.343 +OL5 O09 CO2 O06 90.027 7.605 +OL5 O09 CO2 N05 91.088 7.647 +OL5 O14 CO2 O05 89.039 8.395 +OL5 O14 CO2 O12 90.027 7.605 +OL5 O14 CO2 O06 170.619 9.343 +OL5 O14 CO2 N05 91.088 7.647 +OL5 O05 CO2 O12 89.039 8.395 +OL5 O05 CO2 O06 89.039 8.395 +OL5 O05 CO2 N05 174.978 11.913 +OL5 O12 CO2 O06 90.027 7.605 +OL5 O12 CO2 N05 91.088 7.647 +OL5 O06 CO2 N05 91.088 7.647 +OL5 N06 CO3 O07 162.542 12.511 +OL5 N06 CO3 O12 89.57 6.497 +OL5 N06 CO3 O11 89.57 6.497 +OL5 N06 CO3 O06 100.779 8.216 +OL5 O07 CO3 O12 88.904 5.26 +OL5 O07 CO3 O11 88.904 5.26 +OL5 O07 CO3 O06 95.43 8.07 +OL5 O12 CO3 O11 162.182 6.805 +OL5 O12 CO3 O06 97.497 6.948 +OL5 O11 CO3 O06 97.497 6.948 +OL5 O03 CO4 O05 90.027 7.605 +OL5 O03 CO4 O07 170.619 9.343 +OL5 O03 CO4 O12 89.039 8.395 +OL5 O03 CO4 O15 90.027 7.605 +OL5 O03 CO4 N07 91.088 7.647 +OL5 O05 CO4 O07 90.027 7.605 +OL5 O05 CO4 O12 89.039 8.395 +OL5 O05 CO4 O15 170.619 9.343 +OL5 O05 CO4 N07 91.088 7.647 +OL5 O07 CO4 O12 89.039 8.395 +OL5 O07 CO4 O15 90.027 7.605 +OL5 O07 CO4 N07 91.088 7.647 +OL5 O12 CO4 O15 89.039 8.395 +OL5 O12 CO4 N07 174.978 11.913 +OL5 O15 CO4 N07 91.088 7.647 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OL5 sp3_sp3_52 C05 C06 C07 C08 180.000 10.0 3 +OL5 sp3_sp3_61 C01 C05 C06 C07 180.000 10.0 3 +OL5 sp2_sp3_14 O01 C01 C05 C06 120.000 20.0 6 +OL5 sp2_sp2_63 C05 C01 N01 C02 180.000 5.0 2 +OL5 sp2_sp2_66 O01 C01 N01 H16 180.000 5.0 2 +OL5 sp2_sp3_20 C01 N01 C02 C37 120.000 20.0 6 +OL5 sp3_sp3_70 N01 C02 C37 C04 180.000 10.0 3 +OL5 sp3_sp3_82 O14 C04 C37 C02 60.000 10.0 3 +OL5 sp2_sp2_1 N02 C13 N03 C11 0.000 5.0 1 +OL5 sp2_sp2_4 O04 C13 N03 H1 0.000 5.0 1 +OL5 sp2_sp2_59 N03 C13 N02 C12 0.000 5.0 1 +OL5 sp2_sp2_62 O04 C13 N02 H5 0.000 5.0 1 +OL5 const_41 C43 C44 N07 C40 0.000 0.0 1 +OL5 const_67 C41 C40 N07 C44 0.000 0.0 1 +OL5 const_43 C42 C43 C44 N07 0.000 0.0 1 +OL5 const_46 H23 C43 C44 H22 0.000 0.0 1 +OL5 const_47 C41 C42 C43 C44 0.000 0.0 1 +OL5 const_50 H24 C42 C43 H23 0.000 0.0 1 +OL5 const_51 C40 C41 C42 C43 0.000 0.0 1 +OL5 const_54 H25 C41 C42 H24 0.000 0.0 1 +OL5 const_55 N07 C40 C41 C42 0.000 0.0 1 +OL5 const_58 H26 C40 C41 H25 0.000 0.0 1 +OL5 sp2_sp3_2 C13 N03 C11 C10 120.000 20.0 6 +OL5 const_23 C35 C34 N06 C28 0.000 0.0 1 +OL5 const_69 C29 C28 N06 C34 0.000 0.0 1 +OL5 const_25 N06 C34 C35 C30 0.000 0.0 1 +OL5 const_28 H27 C34 C35 H28 0.000 0.0 1 +OL5 const_29 C29 C30 C35 C34 0.000 0.0 1 +OL5 const_32 H29 C30 C35 H28 0.000 0.0 1 +OL5 const_33 C28 C29 C30 C35 0.000 0.0 1 +OL5 const_36 H30 C29 C30 H29 0.000 0.0 1 +OL5 const_37 N06 C28 C29 C30 0.000 0.0 1 +OL5 const_40 H31 C28 C29 H30 0.000 0.0 1 +OL5 sp3_sp3_91 O11 C16 C17 H33 60.000 10.0 3 +OL5 sp3_sp3_2 S01 C10 C11 N03 180.000 10.0 3 +OL5 sp3_sp3_25 N03 C11 C12 N02 60.000 10.0 3 +OL5 const_sp2_sp2_5 C33 C32 N05 C24 0.000 0.0 1 +OL5 const_71 C25 C24 N05 C32 0.000 0.0 1 +OL5 const_sp2_sp2_7 N05 C32 C33 C26 0.000 0.0 1 +OL5 const_10 H39 C32 C33 H40 0.000 0.0 1 +OL5 const_11 C25 C26 C33 C32 0.000 0.0 1 +OL5 const_14 H41 C26 C33 H40 0.000 0.0 1 +OL5 const_15 C24 C25 C26 C33 0.000 0.0 1 +OL5 const_18 H42 C25 C26 H41 0.000 0.0 1 +OL5 const_19 N05 C24 C25 C26 0.000 0.0 1 +OL5 const_22 H43 C24 C25 H42 0.000 0.0 1 +OL5 sp3_sp3_10 C11 C10 S01 C09 -60.000 10.0 3 +OL5 sp3_sp3_14 C08 C09 S01 C10 -60.000 10.0 3 +OL5 sp2_sp3_7 C13 N02 C12 C11 0.000 20.0 6 +OL5 sp3_sp3_19 C08 C09 C12 C11 180.000 10.0 3 +OL5 sp3_sp3_34 C07 C08 C09 S01 180.000 10.0 3 +OL5 sp3_sp3_43 C06 C07 C08 C09 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OL5 chir_1 C11 N03 C10 C12 negative +OL5 chir_2 C12 N02 C09 C11 positive +OL5 chir_3 C09 S01 C12 C08 positive +OL5 chir_4 C04 O14 O03 C37 both +OL5 chir_5 C16 O11 O10 C17 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OL5 plan-1 C40 0.020 +OL5 plan-1 C41 0.020 +OL5 plan-1 C42 0.020 +OL5 plan-1 C43 0.020 +OL5 plan-1 C44 0.020 +OL5 plan-1 H22 0.020 +OL5 plan-1 H23 0.020 +OL5 plan-1 H24 0.020 +OL5 plan-1 H25 0.020 +OL5 plan-1 H26 0.020 +OL5 plan-1 N07 0.020 +OL5 plan-2 C28 0.020 +OL5 plan-2 C29 0.020 +OL5 plan-2 C30 0.020 +OL5 plan-2 C34 0.020 +OL5 plan-2 C35 0.020 +OL5 plan-2 H27 0.020 +OL5 plan-2 H28 0.020 +OL5 plan-2 H29 0.020 +OL5 plan-2 H30 0.020 +OL5 plan-2 H31 0.020 +OL5 plan-2 N06 0.020 +OL5 plan-3 C24 0.020 +OL5 plan-3 C25 0.020 +OL5 plan-3 C26 0.020 +OL5 plan-3 C32 0.020 +OL5 plan-3 C33 0.020 +OL5 plan-3 H39 0.020 +OL5 plan-3 H40 0.020 +OL5 plan-3 H41 0.020 +OL5 plan-3 H42 0.020 +OL5 plan-3 H43 0.020 +OL5 plan-3 N05 0.020 +OL5 plan-4 C13 0.020 +OL5 plan-4 N02 0.020 +OL5 plan-4 N03 0.020 +OL5 plan-4 O04 0.020 +OL5 plan-5 C11 0.020 +OL5 plan-5 C13 0.020 +OL5 plan-5 H1 0.020 +OL5 plan-5 N03 0.020 +OL5 plan-6 C12 0.020 +OL5 plan-6 C13 0.020 +OL5 plan-6 H5 0.020 +OL5 plan-6 N02 0.020 +OL5 plan-7 C01 0.020 +OL5 plan-7 C05 0.020 +OL5 plan-7 N01 0.020 +OL5 plan-7 O01 0.020 +OL5 plan-8 C01 0.020 +OL5 plan-8 C02 0.020 +OL5 plan-8 H16 0.020 +OL5 plan-8 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OL5 ring-1 C13 NO +OL5 ring-1 N03 NO +OL5 ring-1 C11 NO +OL5 ring-1 N02 NO +OL5 ring-1 C12 NO +OL5 ring-2 N07 YES +OL5 ring-2 C44 YES +OL5 ring-2 C43 YES +OL5 ring-2 C42 YES +OL5 ring-2 C41 YES +OL5 ring-2 C40 YES +OL5 ring-3 N06 YES +OL5 ring-3 C34 YES +OL5 ring-3 C35 YES +OL5 ring-3 C30 YES +OL5 ring-3 C29 YES +OL5 ring-3 C28 YES +OL5 ring-4 C11 NO +OL5 ring-4 C10 NO +OL5 ring-4 S01 NO +OL5 ring-4 C12 NO +OL5 ring-4 C09 NO +OL5 ring-5 N05 YES +OL5 ring-5 C32 YES +OL5 ring-5 C33 YES +OL5 ring-5 C26 YES +OL5 ring-5 C25 YES +OL5 ring-5 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OL5 acedrg 290 "dictionary generator" +OL5 acedrg_database 12 "data source" +OL5 rdkit 2019.09.1 "Chemoinformatics tool" +OL5 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OL5 servalcat 0.4.62 'optimization tool' diff --git a/o/OLS.cif b/o/OLS.cif new file mode 100644 index 0000000000..a02c892f5a --- /dev/null +++ b/o/OLS.cif @@ -0,0 +1,759 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OLS OLS N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine NON-POLYMER 94 53 . + +data_comp_OLS + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OLS CO4 CO4 CO CO 9.00 -3.022 -2.123 -16.921 +OLS CO1 CO1 CO CO 10.00 -0.811 -2.739 -18.853 +OLS CO3 CO3 CO CO 6.00 -2.843 -1.036 -19.444 +OLS CO2 CO2 CO CO 9.00 -3.656 -3.678 -19.092 +OLS O04 O04 O O 0 -14.378 1.041 -7.900 +OLS C13 C13 C CR5 0 -13.196 0.798 -8.187 +OLS N03 N03 N NH1 0 -12.156 0.809 -7.334 +OLS C11 C11 C CH1 0 -10.905 0.429 -7.951 +OLS C10 C10 C CH2 0 -10.368 -0.911 -7.447 +OLS S01 S01 S S2 0 -11.036 -2.169 -8.529 +OLS N02 N02 N NH1 0 -12.726 0.485 -9.409 +OLS C12 C12 C CH1 0 -11.290 0.303 -9.449 +OLS C09 C09 C CH1 0 -10.779 -1.087 -9.968 +OLS C08 C08 C CH2 0 -11.398 -1.662 -11.247 +OLS C07 C07 C CH2 0 -10.673 -2.852 -11.889 +OLS C06 C06 C CH2 0 -11.316 -3.365 -13.187 +OLS C05 C05 C CH2 0 -10.588 -4.504 -13.906 +OLS C01 C01 C C 0 -9.298 -4.076 -14.577 +OLS O01 O01 O O 0 -9.295 -3.151 -15.408 +OLS N01 N01 N NH1 0 -8.163 -4.713 -14.231 +OLS C02 C02 C CH2 0 -6.798 -4.342 -14.591 +OLS C37 C37 C CH2 0 -6.408 -4.765 -16.005 +OLS C04 C04 C CH1 0 -5.017 -4.361 -16.468 +OLS O14 O14 O OC -1 -4.879 -4.797 -17.813 +OLS O03 O03 O OC -1 -4.869 -2.948 -16.422 +OLS O05 O05 O O -2 -2.133 -3.842 -17.692 +OLS O07 O07 O O -2 -1.603 -1.020 -17.977 +OLS N07 N07 N NRD6 0 -1.907 -2.449 -15.110 +OLS C44 C44 C CR16 0 -1.794 -3.667 -14.569 +OLS C43 C43 C CR16 0 -1.118 -3.913 -13.407 +OLS C42 C42 C CR16 0 -0.525 -2.869 -12.760 +OLS C41 C41 C CR16 0 -0.623 -1.615 -13.288 +OLS C40 C40 C CR16 0 -1.316 -1.445 -14.455 +OLS N04 N04 N NRD6 0 0.700 -3.011 -17.384 +OLS C22 C22 C CR16 0 1.414 -2.037 -16.812 +OLS C21 C21 C CR16 0 2.311 -2.259 -15.805 +OLS C20 C20 C CR16 0 2.491 -3.535 -15.357 +OLS C19 C19 C CR16 0 1.776 -4.549 -15.923 +OLS C18 C18 C CR16 0 0.897 -4.251 -16.927 +OLS O12 O12 O O -2 -4.306 -1.814 -18.473 +OLS N06 N06 N NRD6 0 -4.204 0.074 -20.537 +OLS C34 C34 C CR16 0 -3.987 -0.304 -21.800 +OLS C35 C35 C CR16 0 -4.967 -0.329 -22.755 +OLS C30 C30 C CR16 0 -6.231 0.048 -22.407 +OLS C29 C29 C CR16 0 -6.482 0.438 -21.125 +OLS C28 C28 C CR16 0 -5.452 0.439 -20.224 +OLS O10 O10 O O -2 0.390 -1.512 -20.027 +OLS O15 O15 O O -2 -3.710 -0.310 -16.167 +OLS O06 O06 O O -2 -2.337 -2.655 -20.342 +OLS O09 O09 O O -2 -2.998 -5.458 -19.944 +OLS O08 O08 O O -2 -0.151 -4.408 -19.907 +OLS N05 N05 N NRD6 0 -5.187 -3.593 -20.536 +OLS C32 C32 C CR16 0 -6.455 -3.314 -20.224 +OLS C33 C33 C CR16 0 -7.470 -3.324 -21.139 +OLS C26 C26 C CR16 0 -7.179 -3.633 -22.435 +OLS C25 C25 C CR16 0 -5.892 -3.922 -22.781 +OLS C24 C24 C CR16 0 -4.929 -3.892 -21.811 +OLS H1 H1 H H 0 -12.248 1.013 -6.500 +OLS H2 H2 H H 0 -10.233 1.141 -7.823 +OLS H3 H3 H H 0 -10.656 -1.069 -6.514 +OLS H4 H4 H H 0 -9.379 -0.919 -7.477 +OLS H5 H5 H H 0 -13.251 0.425 -10.091 +OLS H6 H6 H H 0 -10.878 1.033 -9.970 +OLS H7 H7 H H 0 -9.792 -1.009 -10.118 +OLS H8 H8 H H 0 -11.452 -0.942 -11.911 +OLS H9 H9 H H 0 -12.317 -1.936 -11.042 +OLS H10 H10 H H 0 -10.642 -3.593 -11.244 +OLS H11 H11 H H 0 -9.745 -2.594 -12.082 +OLS H12 H12 H H 0 -11.398 -2.609 -13.810 +OLS H13 H13 H H 0 -12.228 -3.665 -12.978 +OLS H14 H14 H H 0 -11.187 -4.875 -14.589 +OLS H15 H15 H H 0 -10.400 -5.218 -13.260 +OLS H16 H16 H H 0 -8.212 -5.410 -13.703 +OLS H17 H17 H H 0 -6.181 -4.755 -13.952 +OLS H18 H18 H H 0 -6.706 -3.370 -14.508 +OLS H19 H19 H H 0 -7.065 -4.387 -16.633 +OLS H20 H20 H H 0 -6.483 -5.744 -16.067 +OLS 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114.000 3.00 +OLS N03 C11 C12 102.833 1.50 +OLS N03 C11 H2 110.185 1.50 +OLS C10 C11 C12 108.476 3.00 +OLS C10 C11 H2 110.608 1.50 +OLS C12 C11 H2 110.728 1.50 +OLS C11 C10 S01 106.405 3.00 +OLS C11 C10 H3 110.391 1.50 +OLS C11 C10 H4 110.391 1.50 +OLS S01 C10 H3 110.460 1.50 +OLS S01 C10 H4 110.460 1.50 +OLS H3 C10 H4 108.555 1.50 +OLS C10 S01 C09 89.912 3.00 +OLS C13 N02 C12 113.758 1.58 +OLS C13 N02 H5 121.984 3.00 +OLS C12 N02 H5 124.258 3.00 +OLS C11 C12 N02 102.833 1.50 +OLS C11 C12 C09 108.461 1.50 +OLS C11 C12 H6 110.728 1.50 +OLS N02 C12 C09 114.000 3.00 +OLS N02 C12 H6 110.185 1.50 +OLS C09 C12 H6 110.742 1.50 +OLS S01 C09 C12 104.439 3.00 +OLS S01 C09 C08 112.468 3.00 +OLS S01 C09 H7 107.905 1.50 +OLS C12 C09 C08 115.638 3.00 +OLS C12 C09 H7 108.008 1.50 +OLS C08 C09 H7 107.958 1.50 +OLS C09 C08 C07 114.367 3.00 +OLS C09 C08 H8 108.636 1.50 +OLS C09 C08 H9 108.636 1.50 +OLS C07 C08 H8 108.645 1.50 +OLS C07 C08 H9 108.645 1.50 +OLS H8 C08 H9 107.591 1.50 +OLS C08 C07 C06 112.579 3.00 +OLS C08 C07 H10 109.093 1.50 +OLS C08 C07 H11 109.093 1.50 +OLS C06 C07 H10 108.661 1.50 +OLS C06 C07 H11 108.661 1.50 +OLS H10 C07 H11 107.572 1.94 +OLS C07 C06 C05 113.986 3.00 +OLS C07 C06 H12 108.606 1.80 +OLS C07 C06 H13 108.606 1.80 +OLS C05 C06 H12 108.843 1.50 +OLS C05 C06 H13 108.843 1.50 +OLS H12 C06 H13 107.566 1.82 +OLS C06 C05 C01 112.779 1.69 +OLS C06 C05 H14 108.951 1.50 +OLS C06 C05 H15 108.951 1.50 +OLS C01 C05 H14 108.933 1.50 +OLS C01 C05 H15 108.933 1.50 +OLS H14 C05 H15 107.827 1.56 +OLS C05 C01 O01 121.605 1.50 +OLS C05 C01 N01 116.724 2.00 +OLS O01 C01 N01 121.672 1.50 +OLS C01 N01 C02 124.354 3.00 +OLS C01 N01 H16 117.506 3.00 +OLS C02 N01 H16 118.140 3.00 +OLS N01 C02 C37 112.200 2.75 +OLS N01 C02 H17 108.989 1.50 +OLS N01 C02 H18 108.989 1.50 +OLS C37 C02 H17 109.155 1.50 +OLS C37 C02 H18 109.155 1.50 +OLS H17 C02 H18 107.932 1.94 +OLS C02 C37 C04 113.014 3.00 +OLS C02 C37 H19 108.801 1.50 +OLS C02 C37 H20 108.801 1.50 +OLS C04 C37 H19 108.779 1.50 +OLS C04 C37 H20 108.779 1.50 +OLS H19 C37 H20 107.693 2.03 +OLS C37 C04 O14 108.583 3.00 +OLS C37 C04 O03 108.583 3.00 +OLS C37 C04 H21 109.541 1.50 +OLS O14 C04 O03 107.236 3.00 +OLS O14 C04 H21 109.287 3.00 +OLS O03 C04 H21 109.287 3.00 +OLS C44 N07 C40 116.943 2.24 +OLS N07 C44 C43 123.214 2.84 +OLS N07 C44 H22 118.179 1.50 +OLS C43 C44 H22 118.607 1.50 +OLS C44 C43 C42 118.687 1.50 +OLS C44 C43 H23 120.589 1.50 +OLS C42 C43 H23 120.724 1.50 +OLS C43 C42 C41 119.256 3.00 +OLS C43 C42 H24 120.372 1.50 +OLS C41 C42 H24 120.372 1.50 +OLS C42 C41 C40 118.687 1.50 +OLS C42 C41 H25 120.724 1.50 +OLS C40 C41 H25 120.589 1.50 +OLS N07 C40 C41 123.214 2.84 +OLS N07 C40 H26 118.179 1.50 +OLS C41 C40 H26 118.607 1.50 +OLS C22 N04 C18 116.943 2.24 +OLS N04 C22 C21 123.214 2.84 +OLS N04 C22 H27 118.179 1.50 +OLS C21 C22 H27 118.607 1.50 +OLS C22 C21 C20 118.687 1.50 +OLS C22 C21 H28 120.589 1.50 +OLS C20 C21 H28 120.724 1.50 +OLS C21 C20 C19 119.256 3.00 +OLS C21 C20 H29 120.372 1.50 +OLS C19 C20 H29 120.372 1.50 +OLS C20 C19 C18 118.687 1.50 +OLS C20 C19 H30 120.724 1.50 +OLS C18 C19 H30 120.589 1.50 +OLS N04 C18 C19 123.214 2.84 +OLS N04 C18 H31 118.179 1.50 +OLS C19 C18 H31 118.607 1.50 +OLS C34 N06 C28 116.943 2.24 +OLS N06 C34 C35 123.214 2.84 +OLS N06 C34 H32 118.179 1.50 +OLS C35 C34 H32 118.607 1.50 +OLS C34 C35 C30 118.687 1.50 +OLS C34 C35 H33 120.589 1.50 +OLS C30 C35 H33 120.724 1.50 +OLS C35 C30 C29 119.256 3.00 +OLS C35 C30 H34 120.372 1.50 +OLS C29 C30 H34 120.372 1.50 +OLS C30 C29 C28 118.687 1.50 +OLS C30 C29 H35 120.724 1.50 +OLS C28 C29 H35 120.589 1.50 +OLS N06 C28 C29 123.214 2.84 +OLS N06 C28 H36 118.179 1.50 +OLS C29 C28 H36 118.607 1.50 +OLS C32 N05 C24 116.943 2.24 +OLS N05 C32 C33 123.214 2.84 +OLS N05 C32 H41 118.179 1.50 +OLS C33 C32 H41 118.607 1.50 +OLS C32 C33 C26 118.687 1.50 +OLS C32 C33 H42 120.589 1.50 +OLS C26 C33 H42 120.724 1.50 +OLS C33 C26 C25 119.256 3.00 +OLS C33 C26 H43 120.372 1.50 +OLS C25 C26 H43 120.372 1.50 +OLS C26 C25 C24 118.687 1.50 +OLS C26 C25 H44 120.724 1.50 +OLS C24 C25 H44 120.589 1.50 +OLS N05 C24 C25 123.214 2.84 +OLS N05 C24 H45 118.179 1.50 +OLS C25 C24 H45 118.607 1.50 +OLS O05 CO1 O07 90.027 7.605 +OLS O05 CO1 O06 89.039 8.395 +OLS O05 CO1 O08 90.027 7.605 +OLS O05 CO1 N04 91.088 7.647 +OLS O05 CO1 O10 170.619 9.343 +OLS O07 CO1 O06 89.039 8.395 +OLS O07 CO1 O08 170.619 9.343 +OLS O07 CO1 N04 91.088 7.647 +OLS O07 CO1 O10 90.027 7.605 +OLS O06 CO1 O08 89.039 8.395 +OLS O06 CO1 N04 174.978 11.913 +OLS O06 CO1 O10 89.039 8.395 +OLS O08 CO1 N04 91.088 7.647 +OLS O08 CO1 O10 90.027 7.605 +OLS N04 CO1 O10 91.088 7.647 +OLS N05 CO2 O09 91.088 7.647 +OLS N05 CO2 O14 91.088 7.647 +OLS N05 CO2 O05 174.978 11.913 +OLS N05 CO2 O12 91.088 7.647 +OLS N05 CO2 O06 91.088 7.647 +OLS O09 CO2 O14 90.027 7.605 +OLS O09 CO2 O05 89.039 8.395 +OLS O09 CO2 O12 170.619 9.343 +OLS O09 CO2 O06 90.027 7.605 +OLS O14 CO2 O05 89.039 8.395 +OLS O14 CO2 O12 90.027 7.605 +OLS O14 CO2 O06 170.619 9.343 +OLS O05 CO2 O12 89.039 8.395 +OLS O05 CO2 O06 89.039 8.395 +OLS O12 CO2 O06 90.027 7.605 +OLS N06 CO3 O07 110.668 17.6 +OLS N06 CO3 O12 105.29 12.883 +OLS N06 CO3 O06 110.668 17.6 +OLS O07 CO3 O12 103.25 15.308 +OLS O07 CO3 O06 109.032 17.812 +OLS O12 CO3 O06 103.25 15.308 +OLS O03 CO4 O05 90.027 7.605 +OLS O03 CO4 O07 170.619 9.343 +OLS O03 CO4 O12 89.039 8.395 +OLS O03 CO4 O15 90.027 7.605 +OLS O03 CO4 N07 91.088 7.647 +OLS O05 CO4 O07 90.027 7.605 +OLS O05 CO4 O12 89.039 8.395 +OLS O05 CO4 O15 170.619 9.343 +OLS O05 CO4 N07 91.088 7.647 +OLS O07 CO4 O12 89.039 8.395 +OLS O07 CO4 O15 90.027 7.605 +OLS O07 CO4 N07 91.088 7.647 +OLS O12 CO4 O15 89.039 8.395 +OLS O12 CO4 N07 174.978 11.913 +OLS O15 CO4 N07 91.088 7.647 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OLS sp3_sp3_52 C05 C06 C07 C08 180.000 10.0 3 +OLS sp3_sp3_61 C01 C05 C06 C07 180.000 10.0 3 +OLS sp2_sp3_14 O01 C01 C05 C06 120.000 20.0 6 +OLS sp2_sp2_81 C05 C01 N01 C02 180.000 5.0 2 +OLS sp2_sp2_84 O01 C01 N01 H16 180.000 5.0 2 +OLS sp2_sp3_20 C01 N01 C02 C37 120.000 20.0 6 +OLS sp3_sp3_70 N01 C02 C37 C04 180.000 10.0 3 +OLS sp3_sp3_82 O14 C04 C37 C02 60.000 10.0 3 +OLS sp2_sp2_1 N02 C13 N03 C11 0.000 5.0 1 +OLS sp2_sp2_4 O04 C13 N03 H1 0.000 5.0 1 +OLS sp2_sp2_77 N03 C13 N02 C12 0.000 5.0 1 +OLS sp2_sp2_80 O04 C13 N02 H5 0.000 5.0 1 +OLS const_59 C43 C44 N07 C40 0.000 0.0 1 +OLS const_85 C41 C40 N07 C44 0.000 0.0 1 +OLS const_61 C42 C43 C44 N07 0.000 0.0 1 +OLS const_64 H23 C43 C44 H22 0.000 0.0 1 +OLS const_65 C41 C42 C43 C44 0.000 0.0 1 +OLS const_68 H24 C42 C43 H23 0.000 0.0 1 +OLS const_69 C40 C41 C42 C43 0.000 0.0 1 +OLS const_72 H25 C41 C42 H24 0.000 0.0 1 +OLS const_73 N07 C40 C41 C42 0.000 0.0 1 +OLS const_76 H26 C40 C41 H25 0.000 0.0 1 +OLS const_sp2_sp2_5 C21 C22 N04 C18 0.000 0.0 1 +OLS const_87 C19 C18 N04 C22 0.000 0.0 1 +OLS sp2_sp3_2 C13 N03 C11 C10 120.000 20.0 6 +OLS const_sp2_sp2_7 C20 C21 C22 N04 0.000 0.0 1 +OLS const_10 H28 C21 C22 H27 0.000 0.0 1 +OLS const_11 C19 C20 C21 C22 0.000 0.0 1 +OLS const_14 H29 C20 C21 H28 0.000 0.0 1 +OLS const_15 C18 C19 C20 C21 0.000 0.0 1 +OLS const_18 H30 C19 C20 H29 0.000 0.0 1 +OLS const_19 N04 C18 C19 C20 0.000 0.0 1 +OLS const_22 H31 C18 C19 H30 0.000 0.0 1 +OLS const_41 C35 C34 N06 C28 0.000 0.0 1 +OLS const_89 C29 C28 N06 C34 0.000 0.0 1 +OLS const_43 N06 C34 C35 C30 0.000 0.0 1 +OLS const_46 H32 C34 C35 H33 0.000 0.0 1 +OLS const_47 C29 C30 C35 C34 0.000 0.0 1 +OLS const_50 H34 C30 C35 H33 0.000 0.0 1 +OLS const_51 C28 C29 C30 C35 0.000 0.0 1 +OLS const_54 H35 C29 C30 H34 0.000 0.0 1 +OLS sp3_sp3_2 S01 C10 C11 N03 180.000 10.0 3 +OLS sp3_sp3_25 N03 C11 C12 N02 60.000 10.0 3 +OLS const_55 N06 C28 C29 C30 0.000 0.0 1 +OLS const_58 H36 C28 C29 H35 0.000 0.0 1 +OLS const_23 C33 C32 N05 C24 0.000 0.0 1 +OLS const_91 C25 C24 N05 C32 0.000 0.0 1 +OLS const_25 N05 C32 C33 C26 0.000 0.0 1 +OLS const_28 H41 C32 C33 H42 0.000 0.0 1 +OLS const_29 C25 C26 C33 C32 0.000 0.0 1 +OLS const_32 H43 C26 C33 H42 0.000 0.0 1 +OLS sp3_sp3_10 C11 C10 S01 C09 -60.000 10.0 3 +OLS const_33 C24 C25 C26 C33 0.000 0.0 1 +OLS const_36 H44 C25 C26 H43 0.000 0.0 1 +OLS const_37 N05 C24 C25 C26 0.000 0.0 1 +OLS const_40 H45 C24 C25 H44 0.000 0.0 1 +OLS sp3_sp3_14 C08 C09 S01 C10 -60.000 10.0 3 +OLS sp2_sp3_7 C13 N02 C12 C11 0.000 20.0 6 +OLS sp3_sp3_19 C08 C09 C12 C11 180.000 10.0 3 +OLS sp3_sp3_34 C07 C08 C09 S01 180.000 10.0 3 +OLS sp3_sp3_43 C06 C07 C08 C09 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OLS chir_1 C11 N03 C10 C12 negative +OLS chir_2 C12 N02 C09 C11 positive +OLS chir_3 C09 S01 C12 C08 positive +OLS chir_4 C04 O14 O03 C37 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OLS plan-1 C40 0.020 +OLS plan-1 C41 0.020 +OLS plan-1 C42 0.020 +OLS plan-1 C43 0.020 +OLS plan-1 C44 0.020 +OLS plan-1 H22 0.020 +OLS plan-1 H23 0.020 +OLS plan-1 H24 0.020 +OLS plan-1 H25 0.020 +OLS plan-1 H26 0.020 +OLS plan-1 N07 0.020 +OLS plan-2 C18 0.020 +OLS plan-2 C19 0.020 +OLS plan-2 C20 0.020 +OLS plan-2 C21 0.020 +OLS plan-2 C22 0.020 +OLS plan-2 H27 0.020 +OLS plan-2 H28 0.020 +OLS plan-2 H29 0.020 +OLS plan-2 H30 0.020 +OLS plan-2 H31 0.020 +OLS plan-2 N04 0.020 +OLS plan-3 C28 0.020 +OLS plan-3 C29 0.020 +OLS plan-3 C30 0.020 +OLS plan-3 C34 0.020 +OLS plan-3 C35 0.020 +OLS plan-3 H32 0.020 +OLS plan-3 H33 0.020 +OLS plan-3 H34 0.020 +OLS plan-3 H35 0.020 +OLS plan-3 H36 0.020 +OLS plan-3 N06 0.020 +OLS plan-4 C24 0.020 +OLS plan-4 C25 0.020 +OLS plan-4 C26 0.020 +OLS plan-4 C32 0.020 +OLS plan-4 C33 0.020 +OLS plan-4 H41 0.020 +OLS plan-4 H42 0.020 +OLS plan-4 H43 0.020 +OLS plan-4 H44 0.020 +OLS plan-4 H45 0.020 +OLS plan-4 N05 0.020 +OLS plan-5 C13 0.020 +OLS plan-5 N02 0.020 +OLS plan-5 N03 0.020 +OLS plan-5 O04 0.020 +OLS plan-6 C11 0.020 +OLS plan-6 C13 0.020 +OLS plan-6 H1 0.020 +OLS plan-6 N03 0.020 +OLS plan-7 C12 0.020 +OLS plan-7 C13 0.020 +OLS plan-7 H5 0.020 +OLS plan-7 N02 0.020 +OLS plan-8 C01 0.020 +OLS plan-8 C05 0.020 +OLS plan-8 N01 0.020 +OLS plan-8 O01 0.020 +OLS plan-9 C01 0.020 +OLS plan-9 C02 0.020 +OLS plan-9 H16 0.020 +OLS plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OLS ring-1 C13 NO +OLS ring-1 N03 NO +OLS ring-1 C11 NO +OLS ring-1 N02 NO +OLS ring-1 C12 NO +OLS ring-2 N07 YES +OLS ring-2 C44 YES +OLS ring-2 C43 YES +OLS ring-2 C42 YES +OLS ring-2 C41 YES +OLS ring-2 C40 YES +OLS ring-3 N04 YES +OLS ring-3 C22 YES +OLS ring-3 C21 YES +OLS ring-3 C20 YES +OLS ring-3 C19 YES +OLS ring-3 C18 YES +OLS ring-4 N06 YES +OLS ring-4 C34 YES +OLS ring-4 C35 YES +OLS ring-4 C30 YES +OLS ring-4 C29 YES +OLS ring-4 C28 YES +OLS ring-5 C11 NO +OLS ring-5 C10 NO +OLS ring-5 S01 NO +OLS ring-5 C12 NO +OLS ring-5 C09 NO +OLS ring-6 N05 YES +OLS ring-6 C32 YES +OLS ring-6 C33 YES +OLS ring-6 C26 YES +OLS ring-6 C25 YES +OLS ring-6 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OLS acedrg 290 "dictionary generator" +OLS acedrg_database 12 "data source" +OLS rdkit 2019.09.1 "Chemoinformatics tool" +OLS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OLS servalcat 0.4.62 'optimization tool' diff --git a/o/OMO.cif b/o/OMO.cif index 39951ed2a0..b1940fd3d6 100644 --- a/o/OMO.cif +++ b/o/OMO.cif @@ -7,24 +7,26 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OMO OMO 'MO(VI)(=O)(OH)2 CLUSTER ' NON-POLYMER 6 4 . +OMO OMO "MO(VI)(=O)(OH)2 CLUSTER" NON-POLYMER 5 3 . data_comp_OMO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OMO OM2 O OH1 0.000 97.169 142.526 147.265 -OMO HO2 H H 0.000 96.897 141.631 147.305 -OMO MO MO MO 6.000 96.336 143.565 146.070 -OMO OM1 O O 0.000 96.975 145.139 146.158 -OMO OR1 O OH1 0.000 96.962 142.786 144.565 -OMO HO1 H H 0.000 96.682 141.906 144.395 +OMO MO MO MO MO 4.00 96.415 143.542 146.187 +OMO OM1 OM1 O O -2 97.089 145.053 146.318 +OMO OR1 OR1 O O -1 96.929 143.449 144.612 +OMO OM2 OM2 O O -1 97.842 142.862 146.693 +OMO HO1 HO1 H H 0 96.242 143.418 144.085 +OMO HO2 HO2 H H 0 97.673 142.180 147.200 loop_ _chem_comp_tree.comp_id @@ -32,27 +34,38 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -OMO OM2 n/a MO START -OMO HO2 OM2 . . -OMO MO OM2 OR1 . -OMO OM1 MO . . -OMO OR1 MO HO1 . -OMO HO1 OR1 . END +OMO OM2 n/a MO START +OMO HO2 OM2 . . +OMO MO OM2 OR1 . +OMO OM1 MO . . +OMO OR1 MO HO1 . +OMO HO1 OR1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OMO OM1 O +OMO OR1 O(H) +OMO OM2 O(H) +OMO HO1 H(O) +OMO HO2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OMO OM1 MO double 1.865 0.020 1.865 0.020 -OMO OR1 MO single 2.059 0.020 2.059 0.020 -OMO MO OM2 single 2.059 0.020 2.059 0.020 -OMO HO1 OR1 single 0.970 0.012 0.967 0.020 -OMO HO2 OM2 single 0.970 0.012 0.967 0.020 +OMO OM1 MO DOUB n 1.66 0.02 1.66 0.02 +OMO MO OR1 SING n 1.66 0.02 1.66 0.02 +OMO MO OM2 SING n 1.66 0.02 1.66 0.02 +OMO OR1 HO1 SINGLE n 0.972 0.0180 0.866 0.0200 +OMO OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -61,21 +74,25 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OMO HO2 OM2 MO 120.000 3.000 -OMO OM2 MO OM1 90.000 3.000 -OMO OM2 MO OR1 90.000 3.000 -OMO OM1 MO OR1 90.000 3.000 -OMO MO OR1 HO1 120.000 3.000 +OMO MO OR1 HO1 109.47 5.0 +OMO MO OM2 HO2 109.47 5.0 +OMO OM1 MO OR1 90.0 5.0 +OMO OM1 MO OM2 90.0 5.0 +OMO OR1 MO OM2 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OMO acedrg 289 "dictionary generator" +OMO acedrg_database 12 "data source" +OMO rdkit 2019.09.1 "Chemoinformatics tool" +OMO servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OMO var_1 HO2 OM2 MO OR1 -67.360 20.000 1 -OMO var_2 OM2 MO OR1 HO1 66.659 20.000 1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OMO servalcat 0.4.62 'optimization tool' diff --git a/o/ONP.cif b/o/ONP.cif index b89dbdfd6e..53763b6f7b 100644 --- a/o/ONP.cif +++ b/o/ONP.cif @@ -7,52 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ONP ONP 'O-NITROPHENYL AMINOETHYLDIPHOSPHATE ' NON-POLYMER 34 25 . +ONP ONP "O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_ONP + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ONP O2B O O -1.000 0.000 0.000 0.000 -ONP N2 N N 1.000 0.693 -0.895 -0.601 -ONP O2A O O 0.000 0.365 -1.563 -1.577 -ONP C2 C CR6 0.000 2.015 -1.213 -0.027 -ONP C3 C CR16 0.000 2.835 -2.165 -0.624 -ONP H3 H H 0.000 2.504 -2.687 -1.513 -ONP C4 C CR16 0.000 4.097 -2.446 -0.066 -ONP H4 H H 0.000 4.774 -3.146 -0.540 -ONP C5 C CR16 0.000 4.448 -1.798 1.110 -ONP H5 H H 0.000 5.401 -2.025 1.572 -ONP C6 C CR16 0.000 3.595 -0.847 1.723 -ONP H6 H H 0.000 3.888 -0.370 2.650 -ONP C1 C CR6 0.000 2.411 -0.540 1.140 -ONP NA3 N NH1 0.000 1.556 0.401 1.758 -ONP HNA1 H H 0.000 0.632 0.639 1.427 -ONP CA2 C CH2 0.000 2.178 0.973 2.918 -ONP HA21 H H 0.000 3.047 1.565 2.620 -ONP HA22 H H 0.000 2.496 0.179 3.598 -ONP CA1 C CH2 0.000 1.175 1.863 3.614 -ONP HA11 H H 0.000 1.690 2.503 4.334 -ONP HA12 H H 0.000 0.439 1.248 4.136 -ONP OE2 O O2 0.000 0.523 2.666 2.651 -ONP PA P P 0.000 0.099 4.158 3.077 -ONP OA1 O OP -0.500 -0.689 4.678 1.933 -ONP OA2 O OP -0.500 1.292 4.995 3.356 -ONP OA3 O O2 0.000 -0.772 4.108 4.383 -ONP PB P P 0.000 -1.698 5.246 5.055 -ONP OB1 O OP -0.500 -3.091 4.736 5.043 -ONP OB2 O OP -0.500 -1.512 6.471 4.241 -ONP OB3 O O2 0.000 -1.118 5.387 6.551 -ONP BE BE BE -1.000 -0.922 6.669 7.478 -ONP F1 F F 0.000 -2.247 6.939 8.138 -ONP F2 F F 0.000 -0.597 7.847 6.620 -ONP F3 F F 0.000 0.226 6.401 8.427 +ONP BE BE BE BE 4.00 32.831 57.756 22.552 +ONP F1 F1 F F -1 31.795 56.674 22.949 +ONP F2 F2 F F -1 32.185 59.156 22.715 +ONP F3 F3 F F -1 34.068 57.661 23.484 +ONP PB PB P P 0 34.048 56.265 20.798 +ONP OB1 OB1 O O 0 33.835 55.272 21.924 +ONP OB2 OB2 O OP -1 33.827 55.652 19.429 +ONP OB3 OB3 O OP -1 33.272 57.554 20.993 +ONP OA3 OA3 O O2 0 35.614 56.676 20.857 +ONP PA PA P P 0 36.431 57.918 20.262 +ONP OA1 OA1 O OP -1 35.839 58.284 18.951 +ONP OA2 OA2 O O 0 36.533 58.979 21.297 +ONP OE2 OE2 O O2 0 37.864 57.269 19.988 +ONP NA3 NA3 N NH1 0 41.107 56.141 21.263 +ONP CA2 CA2 C CH2 0 40.143 57.088 20.714 +ONP CA1 CA1 C CH2 0 38.701 56.771 21.035 +ONP C1 C1 C CR6 0 42.318 55.789 20.760 +ONP C6 C6 C CR16 0 43.449 55.855 21.617 +ONP C5 C5 C CR16 0 44.720 55.556 21.171 +ONP C4 C4 C CR16 0 44.939 55.209 19.857 +ONP C3 C3 C CR16 0 43.888 55.156 18.971 +ONP C2 C2 C CR6 0 42.599 55.473 19.386 +ONP N2 N2 N NH0 1 41.568 55.352 18.364 +ONP O2A O2A O O 0 40.853 54.361 18.377 +ONP O2B O2B O OC -1 41.462 56.239 17.530 +ONP HNA1 HNA1 H H 0 40.986 55.922 22.105 +ONP HA21 HA21 H H 0 40.245 57.129 19.737 +ONP HA22 HA22 H H 0 40.348 57.983 21.067 +ONP HA11 HA11 H H 0 38.585 55.797 21.114 +ONP HA12 HA12 H H 0 38.454 57.192 21.890 +ONP H6 H6 H H 0 43.321 56.091 22.523 +ONP H5 H5 H H 0 45.444 55.591 21.774 +ONP H4 H4 H H 0 45.811 55.006 19.561 +ONP H3 H3 H H 0 44.042 54.917 18.069 loop_ _chem_comp_tree.comp_id @@ -60,85 +62,124 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ONP O2B n/a N2 START -ONP N2 O2B C2 . -ONP O2A N2 . . -ONP C2 N2 C1 . -ONP C3 C2 C4 . -ONP H3 C3 . . -ONP C4 C3 C5 . -ONP H4 C4 . . -ONP C5 C4 C6 . -ONP H5 C5 . . -ONP C6 C5 H6 . -ONP H6 C6 . . -ONP C1 C2 NA3 . -ONP NA3 C1 CA2 . -ONP HNA1 NA3 . . -ONP CA2 NA3 CA1 . -ONP HA21 CA2 . . -ONP HA22 CA2 . . -ONP CA1 CA2 OE2 . -ONP HA11 CA1 . . -ONP HA12 CA1 . . -ONP OE2 CA1 PA . -ONP PA OE2 OA3 . -ONP OA1 PA . . -ONP OA2 PA . . -ONP OA3 PA PB . -ONP PB OA3 OB3 . -ONP OB1 PB . . -ONP OB2 PB . . -ONP OB3 PB BE . -ONP BE OB3 F3 . -ONP F1 BE . . -ONP F2 BE . . -ONP F3 BE . END -ONP C1 C6 . ADD +ONP O2B n/a N2 START +ONP N2 O2B C2 . +ONP O2A N2 . . +ONP C2 N2 C1 . +ONP C3 C2 C4 . +ONP H3 C3 . . +ONP C4 C3 C5 . +ONP H4 C4 . . +ONP C5 C4 C6 . +ONP H5 C5 . . +ONP C6 C5 H6 . +ONP H6 C6 . . +ONP C1 C2 NA3 . +ONP NA3 C1 CA2 . +ONP HNA1 NA3 . . +ONP CA2 NA3 CA1 . +ONP HA21 CA2 . . +ONP HA22 CA2 . . +ONP CA1 CA2 OE2 . +ONP HA11 CA1 . . +ONP HA12 CA1 . . +ONP OE2 CA1 PA . +ONP PA OE2 OA3 . +ONP OA1 PA . . +ONP OA2 PA . . +ONP OA3 PA PB . +ONP PB OA3 OB3 . +ONP OB1 PB . . +ONP OB2 PB . . +ONP OB3 PB BE . +ONP BE OB3 F3 . +ONP F1 BE . . +ONP F2 BE . . +ONP F3 BE . END +ONP C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ONP F1 F +ONP F2 F +ONP F3 F +ONP PB P(OP)(O)3 +ONP OB1 O(PO3) +ONP OB2 O(PO3) +ONP OB3 O(PO3) +ONP OA3 O(PO3)2 +ONP PA P(OC)(OP)(O)2 +ONP OA1 O(PO3) +ONP OA2 O(PO3) +ONP OE2 O(CCHH)(PO3) +ONP NA3 N(C[6a]C[6a]2)(CCHH)(H) +ONP CA2 C(NC[6a]H)(CHHO)(H)2 +ONP CA1 C(CHHN)(OP)(H)2 +ONP C1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NCH){1|C<3>,2|H<1>} +ONP C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +ONP C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ONP C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ONP C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +ONP C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NOO){1|C<3>,2|H<1>} +ONP N2 N(C[6a]C[6a]2)(O)2 +ONP O2A O(NC[6a]O) +ONP O2B O(NC[6a]O) +ONP HNA1 H(NC[6a]C) +ONP HA21 H(CCHN) +ONP HA22 H(CCHN) +ONP HA11 H(CCHO) +ONP HA12 H(CCHO) +ONP H6 H(C[6a]C[6a]2) +ONP H5 H(C[6a]C[6a]2) +ONP H4 H(C[6a]C[6a]2) +ONP H3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ONP F1 BE single 1.765 0.020 1.765 0.020 -ONP F2 BE single 1.765 0.020 1.765 0.020 -ONP F3 BE single 1.765 0.020 1.765 0.020 -ONP BE OB3 single 1.750 0.020 1.750 0.020 -ONP OB1 PB deloc 1.510 0.020 1.510 0.020 -ONP OB2 PB deloc 1.510 0.020 1.510 0.020 -ONP OB3 PB single 1.610 0.020 1.610 0.020 -ONP PB OA3 single 1.610 0.020 1.610 0.020 -ONP OA3 PA single 1.610 0.020 1.610 0.020 -ONP OA1 PA deloc 1.510 0.020 1.510 0.020 -ONP OA2 PA deloc 1.510 0.020 1.510 0.020 -ONP PA OE2 single 1.610 0.020 1.610 0.020 -ONP OE2 CA1 single 1.426 0.020 1.426 0.020 -ONP CA2 NA3 single 1.450 0.020 1.450 0.020 -ONP NA3 C1 single 1.350 0.020 1.350 0.020 -ONP HNA1 NA3 single 1.016 0.010 0.899 0.007 -ONP CA1 CA2 single 1.524 0.020 1.524 0.020 -ONP HA21 CA2 single 1.089 0.010 0.989 0.005 -ONP HA22 CA2 single 1.089 0.010 0.989 0.005 -ONP HA11 CA1 single 1.089 0.010 0.989 0.005 -ONP HA12 CA1 single 1.089 0.010 0.989 0.005 -ONP C1 C6 double 1.390 0.020 1.390 0.020 -ONP C1 C2 single 1.487 0.020 1.487 0.020 -ONP C6 C5 single 1.390 0.020 1.390 0.020 -ONP H6 C6 single 1.082 0.013 0.975 0.010 -ONP C5 C4 double 1.390 0.020 1.390 0.020 -ONP H5 C5 single 1.082 0.013 0.975 0.010 -ONP C4 C3 single 1.390 0.020 1.390 0.020 -ONP H4 C4 single 1.082 0.013 0.975 0.010 -ONP C3 C2 double 1.390 0.020 1.390 0.020 -ONP H3 C3 single 1.082 0.013 0.975 0.010 -ONP C2 N2 single 1.400 0.020 1.400 0.020 -ONP O2A N2 double 1.220 0.020 1.220 0.020 -ONP N2 O2B single 1.400 0.020 1.400 0.020 +ONP BE F1 SING n 1.55 0.03 1.55 0.03 +ONP BE F2 SING n 1.55 0.03 1.55 0.03 +ONP BE F3 SING n 1.55 0.03 1.55 0.03 +ONP BE OB3 SING n 1.63 0.03 1.63 0.03 +ONP PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +ONP PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +ONP PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +ONP PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +ONP OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +ONP PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +ONP PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +ONP PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +ONP OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +ONP NA3 CA2 SINGLE n 1.454 0.0100 1.454 0.0100 +ONP NA3 C1 SINGLE n 1.345 0.0131 1.345 0.0131 +ONP CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 +ONP C1 C6 DOUBLE y 1.412 0.0149 1.412 0.0149 +ONP C1 C2 SINGLE y 1.430 0.0100 1.430 0.0100 +ONP C6 C5 SINGLE y 1.380 0.0132 1.380 0.0132 +ONP C5 C4 DOUBLE y 1.383 0.0151 1.383 0.0151 +ONP C4 C3 SINGLE y 1.380 0.0132 1.380 0.0132 +ONP C3 C2 DOUBLE y 1.389 0.0144 1.389 0.0144 +ONP C2 N2 SINGLE n 1.452 0.0174 1.452 0.0174 +ONP N2 O2A DOUBLE n 1.222 0.0124 1.222 0.0124 +ONP N2 O2B SINGLE n 1.222 0.0124 1.222 0.0124 +ONP NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +ONP CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 +ONP CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 +ONP CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +ONP CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +ONP C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +ONP C5 H5 SINGLE n 1.085 0.0150 0.943 0.0182 +ONP C4 H4 SINGLE n 1.085 0.0150 0.943 0.0182 +ONP C3 H3 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,63 +188,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ONP O2B N2 O2A 120.000 3.000 -ONP O2B N2 C2 120.000 3.000 -ONP O2A N2 C2 120.000 3.000 -ONP N2 C2 C3 120.000 3.000 -ONP N2 C2 C1 120.000 3.000 -ONP C3 C2 C1 120.000 3.000 -ONP C2 C3 H3 120.000 3.000 -ONP C2 C3 C4 120.000 3.000 -ONP H3 C3 C4 120.000 3.000 -ONP C3 C4 H4 120.000 3.000 -ONP C3 C4 C5 120.000 3.000 -ONP H4 C4 C5 120.000 3.000 -ONP C4 C5 H5 120.000 3.000 -ONP C4 C5 C6 120.000 3.000 -ONP H5 C5 C6 120.000 3.000 -ONP C5 C6 H6 120.000 3.000 -ONP C5 C6 C1 120.000 3.000 -ONP H6 C6 C1 120.000 3.000 -ONP C2 C1 NA3 120.000 3.000 -ONP C2 C1 C6 120.000 3.000 -ONP NA3 C1 C6 120.000 3.000 -ONP C1 NA3 HNA1 120.000 3.000 -ONP C1 NA3 CA2 120.000 3.000 -ONP HNA1 NA3 CA2 118.500 3.000 -ONP NA3 CA2 HA21 109.470 3.000 -ONP NA3 CA2 HA22 109.470 3.000 -ONP NA3 CA2 CA1 112.000 3.000 -ONP HA21 CA2 HA22 107.900 3.000 -ONP HA21 CA2 CA1 109.470 3.000 -ONP HA22 CA2 CA1 109.470 3.000 -ONP CA2 CA1 HA11 109.470 3.000 -ONP CA2 CA1 HA12 109.470 3.000 -ONP CA2 CA1 OE2 109.470 3.000 -ONP HA11 CA1 HA12 107.900 3.000 -ONP HA11 CA1 OE2 109.470 3.000 -ONP HA12 CA1 OE2 109.470 3.000 -ONP CA1 OE2 PA 120.500 3.000 -ONP OE2 PA OA1 108.200 3.000 -ONP OE2 PA OA2 108.200 3.000 -ONP OE2 PA OA3 102.600 3.000 -ONP OA1 PA OA2 119.900 3.000 -ONP OA1 PA OA3 108.200 3.000 -ONP OA2 PA OA3 108.200 3.000 -ONP PA OA3 PB 120.500 3.000 -ONP OA3 PB OB1 108.200 3.000 -ONP OA3 PB OB2 108.200 3.000 -ONP OA3 PB OB3 102.600 3.000 -ONP OB1 PB OB2 119.900 3.000 -ONP OB1 PB OB3 108.200 3.000 -ONP OB2 PB OB3 108.200 3.000 -ONP PB OB3 BE 120.000 3.000 -ONP OB3 BE F1 120.000 3.000 -ONP OB3 BE F2 120.000 3.000 -ONP OB3 BE F3 120.000 3.000 -ONP F1 BE F2 120.000 3.000 -ONP F1 BE F3 120.000 3.000 -ONP F2 BE F3 120.000 3.000 +ONP BE OB3 PB 109.47 5.0 +ONP OB1 PB OB2 112.609 3.00 +ONP OB1 PB OB3 112.609 3.00 +ONP OB1 PB OA3 106.004 3.00 +ONP OB2 PB OB3 112.609 3.00 +ONP OB2 PB OA3 106.004 3.00 +ONP OB3 PB OA3 106.004 3.00 +ONP PB OA3 PA 132.613 3.00 +ONP OA3 PA OA1 109.053 3.00 +ONP OA3 PA OA2 109.053 3.00 +ONP OA3 PA OE2 100.260 3.00 +ONP OA1 PA OA2 118.805 3.00 +ONP OA1 PA OE2 108.662 3.00 +ONP OA2 PA OE2 108.662 3.00 +ONP PA OE2 CA1 119.008 2.40 +ONP CA2 NA3 C1 124.009 2.26 +ONP CA2 NA3 HNA1 119.706 3.00 +ONP C1 NA3 HNA1 116.301 3.00 +ONP NA3 CA2 CA1 111.841 3.00 +ONP NA3 CA2 HA21 109.261 1.50 +ONP NA3 CA2 HA22 109.261 1.50 +ONP CA1 CA2 HA21 108.966 1.50 +ONP CA1 CA2 HA22 108.966 1.50 +ONP HA21 CA2 HA22 107.932 1.50 +ONP OE2 CA1 CA2 109.008 3.00 +ONP OE2 CA1 HA11 109.451 1.50 +ONP OE2 CA1 HA12 109.451 1.50 +ONP CA2 CA1 HA11 109.569 1.50 +ONP CA2 CA1 HA12 109.569 1.50 +ONP HA11 CA1 HA12 108.575 3.00 +ONP NA3 C1 C6 120.393 1.50 +ONP NA3 C1 C2 123.621 1.50 +ONP C6 C1 C2 115.986 1.50 +ONP C1 C6 C5 120.923 1.50 +ONP C1 C6 H6 119.283 1.50 +ONP C5 C6 H6 119.794 1.50 +ONP C6 C5 C4 120.749 1.50 +ONP C6 C5 H5 119.474 1.50 +ONP C4 C5 H5 119.777 1.50 +ONP C5 C4 C3 120.749 1.50 +ONP C5 C4 H4 119.777 1.50 +ONP C3 C4 H4 119.474 1.50 +ONP C4 C3 C2 120.471 1.50 +ONP C4 C3 H3 119.964 1.50 +ONP C2 C3 H3 119.565 1.50 +ONP C1 C2 C3 121.115 1.50 +ONP C1 C2 N2 122.146 1.50 +ONP C3 C2 N2 116.746 1.50 +ONP C2 N2 O2A 118.450 1.50 +ONP C2 N2 O2B 118.450 1.50 +ONP O2A N2 O2B 123.101 1.50 +ONP F1 BE F2 109.471 5.0 +ONP F1 BE F3 109.471 5.0 +ONP F1 BE OB3 109.471 5.0 +ONP F2 BE F3 109.471 5.0 +ONP F2 BE OB3 109.471 5.0 +ONP F3 BE OB3 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -215,22 +256,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ONP var_1 O2B N2 C2 C1 1.205 20.000 1 -ONP CONST_1 N2 C2 C3 C4 180.000 0.000 0 -ONP CONST_2 C2 C3 C4 C5 0.000 0.000 0 -ONP CONST_3 C3 C4 C5 C6 0.000 0.000 0 -ONP CONST_4 C4 C5 C6 C1 0.000 0.000 0 -ONP CONST_5 N2 C2 C1 NA3 0.000 0.000 0 -ONP CONST_6 C2 C1 C6 C5 0.000 0.000 0 -ONP var_2 C2 C1 NA3 CA2 -179.097 20.000 1 -ONP var_3 C1 NA3 CA2 CA1 -174.403 20.000 3 -ONP var_4 NA3 CA2 CA1 OE2 -45.370 20.000 3 -ONP var_5 CA2 CA1 OE2 PA -145.743 20.000 1 -ONP var_6 CA1 OE2 PA OA3 -54.225 20.000 1 -ONP var_7 OE2 PA OA3 PB -165.662 20.000 1 -ONP var_8 PA OA3 PB OB3 -123.883 20.000 1 -ONP var_9 OA3 PB OB3 BE 142.245 20.000 1 -ONP var_10 PB OB3 BE F3 -152.022 20.000 1 +ONP sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 +ONP sp2_sp3_2 C1 NA3 CA2 CA1 120.000 20.0 6 +ONP sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 +ONP sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 +ONP sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 +ONP const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 +ONP const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 +ONP const_25 C6 C1 C2 C3 0.000 0.0 1 +ONP const_28 NA3 C1 C2 N2 0.000 0.0 1 +ONP const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 +ONP const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 +ONP const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +ONP const_12 H4 C4 C5 H5 0.000 0.0 1 +ONP const_13 C2 C3 C4 C5 0.000 0.0 1 +ONP const_16 H3 C3 C4 H4 0.000 0.0 1 +ONP const_17 C1 C2 C3 C4 0.000 0.0 1 +ONP const_20 N2 C2 C3 H3 0.000 0.0 1 +ONP sp2_sp2_29 C1 C2 N2 O2A 180.000 5.0 2 +ONP sp2_sp2_32 C3 C2 N2 O2B 180.000 5.0 2 +ONP sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +ONP sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +ONP sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -240,31 +287,60 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ONP chir_01 BE OB3 F1 F2 both +ONP chir_1 PA OA3 OE2 OA1 both +ONP chir_2 PB OA3 OB2 OB3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ONP plan-1 NA3 0.020 -ONP plan-1 CA2 0.020 -ONP plan-1 C1 0.020 -ONP plan-1 HNA1 0.020 -ONP plan-2 C1 0.020 -ONP plan-2 NA3 0.020 -ONP plan-2 C6 0.020 -ONP plan-2 C2 0.020 -ONP plan-2 C5 0.020 -ONP plan-2 C4 0.020 -ONP plan-2 C3 0.020 -ONP plan-2 H6 0.020 -ONP plan-2 H5 0.020 -ONP plan-2 H4 0.020 -ONP plan-2 H3 0.020 -ONP plan-2 N2 0.020 +ONP plan-1 C1 0.020 +ONP plan-1 C2 0.020 +ONP plan-1 C3 0.020 +ONP plan-1 C4 0.020 +ONP plan-1 C5 0.020 +ONP plan-1 C6 0.020 +ONP plan-1 H3 0.020 +ONP plan-1 H4 0.020 +ONP plan-1 H5 0.020 +ONP plan-1 H6 0.020 +ONP plan-1 N2 0.020 +ONP plan-1 NA3 0.020 +ONP plan-2 C1 0.020 +ONP plan-2 CA2 0.020 ONP plan-2 HNA1 0.020 -ONP plan-3 N2 0.020 -ONP plan-3 C2 0.020 -ONP plan-3 O2A 0.020 -ONP plan-3 O2B 0.020 +ONP plan-2 NA3 0.020 +ONP plan-3 C2 0.020 +ONP plan-3 N2 0.020 +ONP plan-3 O2A 0.020 +ONP plan-3 O2B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ONP ring-1 C1 YES +ONP ring-1 C6 YES +ONP ring-1 C5 YES +ONP ring-1 C4 YES +ONP ring-1 C3 YES +ONP ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ONP acedrg 290 "dictionary generator" +ONP acedrg_database 12 "data source" +ONP rdkit 2019.09.1 "Chemoinformatics tool" +ONP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ONP servalcat 0.4.62 'optimization tool' diff --git a/o/ORS.cif b/o/ORS.cif new file mode 100644 index 0000000000..ef075bfed0 --- /dev/null +++ b/o/ORS.cif @@ -0,0 +1,270 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ORS ORS dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium NON-POLYMER 27 12 . + +data_comp_ORS + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ORS RH RH RH RH 3.00 -7.736 10.215 13.521 +ORS C10 C10 C CR5 -1 -9.134 8.804 14.276 +ORS C11 C11 C CH3 0 -10.285 9.163 15.176 +ORS C12 C12 C CR5 0 -7.813 8.398 14.647 +ORS C13 C13 C CH3 0 -7.285 8.248 16.049 +ORS C14 C14 C CR5 0 -7.076 8.162 13.440 +ORS C15 C15 C CH3 0 -5.642 7.727 13.298 +ORS C16 C16 C CR5 0 -7.935 8.418 12.336 +ORS C17 C17 C CH3 0 -7.509 8.280 10.899 +ORS C18 C18 C CR5 0 -9.210 8.821 12.851 +ORS C19 C19 C CH3 0 -10.453 9.193 12.089 +ORS CL1 CL1 CL CL -1 -7.942 11.742 11.655 +ORS CL2 CL2 CL CL -1 -5.540 11.068 14.076 +ORS H1 H1 H H 0 -10.613 10.049 14.953 +ORS H2 H2 H H 0 -10.004 9.159 16.104 +ORS H3 H3 H H 0 -11.002 8.518 15.060 +ORS H4 H4 H H 0 -6.631 7.533 16.083 +ORS H5 H5 H H 0 -8.010 8.033 16.657 +ORS H6 H6 H H 0 -6.868 9.079 16.330 +ORS H7 H7 H H 0 -5.597 6.909 12.776 +ORS H8 H8 H H 0 -5.249 7.563 14.169 +ORS H9 H9 H H 0 -5.133 8.422 12.849 +ORS H10 H10 H H 0 -8.262 8.431 10.308 +ORS H11 H11 H H 0 -7.167 7.384 10.743 +ORS H12 H12 H H 0 -6.814 8.928 10.701 +ORS H13 H13 H H 0 -10.274 9.206 11.136 +ORS H14 H14 H H 0 -10.752 10.076 12.360 +ORS H15 H15 H H 0 -11.154 8.546 12.271 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ORS C10 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C11 C(C[5a]C[5a]2)(H)3 +ORS C12 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C13 C(C[5a]C[5a]2)(H)3 +ORS C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C15 C(C[5a]C[5a]2)(H)3 +ORS C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C17 C(C[5a]C[5a]2)(H)3 +ORS C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +ORS C19 C(C[5a]C[5a]2)(H)3 +ORS CL1 Cl +ORS CL2 Cl +ORS H1 H(CC[5a]HH) +ORS H2 H(CC[5a]HH) +ORS H3 H(CC[5a]HH) +ORS H4 H(CC[5a]HH) +ORS H5 H(CC[5a]HH) +ORS H6 H(CC[5a]HH) +ORS H7 H(CC[5a]HH) +ORS H8 H(CC[5a]HH) +ORS H9 H(CC[5a]HH) +ORS H10 H(CC[5a]HH) +ORS H11 H(CC[5a]HH) +ORS H12 H(CC[5a]HH) +ORS H13 H(CC[5a]HH) +ORS H14 H(CC[5a]HH) +ORS H15 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ORS C10 RH SING n 2.14 0.03 2.14 0.03 +ORS C12 RH SING n 2.14 0.01 2.14 0.01 +ORS C14 RH SING n 2.16 0.02 2.16 0.02 +ORS C16 RH SING n 2.17 0.02 2.17 0.02 +ORS C18 RH SING n 2.14 0.02 2.14 0.02 +ORS RH CL2 SING n 2.42 0.02 2.42 0.02 +ORS RH CL1 SING n 2.42 0.02 2.42 0.02 +ORS C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 +ORS C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 +ORS C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C12 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +ORS C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C14 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +ORS C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C16 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +ORS C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +ORS C11 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C11 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C11 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C13 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C13 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C13 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C15 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C15 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C15 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C17 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C17 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C17 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C19 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C19 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +ORS C19 H15 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ORS C11 C10 C12 126.000 3.00 +ORS C11 C10 C18 126.000 3.00 +ORS C12 C10 C18 108.000 1.50 +ORS C10 C11 H1 109.590 1.50 +ORS C10 C11 H2 109.590 1.50 +ORS C10 C11 H3 109.590 1.50 +ORS H1 C11 H2 109.322 1.87 +ORS H1 C11 H3 109.322 1.87 +ORS H2 C11 H3 109.322 1.87 +ORS C10 C12 C13 126.000 3.00 +ORS C10 C12 C14 108.000 1.50 +ORS C13 C12 C14 126.000 3.00 +ORS C12 C13 H4 109.590 1.50 +ORS C12 C13 H5 109.590 1.50 +ORS C12 C13 H6 109.590 1.50 +ORS H4 C13 H5 109.322 1.87 +ORS H4 C13 H6 109.322 1.87 +ORS H5 C13 H6 109.322 1.87 +ORS C12 C14 C15 126.000 3.00 +ORS C12 C14 C16 108.000 1.50 +ORS C15 C14 C16 126.000 3.00 +ORS C14 C15 H7 109.590 1.50 +ORS C14 C15 H8 109.590 1.50 +ORS C14 C15 H9 109.590 1.50 +ORS H7 C15 H8 109.322 1.87 +ORS H7 C15 H9 109.322 1.87 +ORS H8 C15 H9 109.322 1.87 +ORS C14 C16 C17 126.000 3.00 +ORS C14 C16 C18 108.000 1.50 +ORS C17 C16 C18 126.000 3.00 +ORS C16 C17 H10 109.590 1.50 +ORS C16 C17 H11 109.590 1.50 +ORS C16 C17 H12 109.590 1.50 +ORS H10 C17 H11 109.322 1.87 +ORS H10 C17 H12 109.322 1.87 +ORS H11 C17 H12 109.322 1.87 +ORS C10 C18 C16 108.000 1.50 +ORS C10 C18 C19 126.000 3.00 +ORS C16 C18 C19 126.000 3.00 +ORS C18 C19 H13 109.590 1.50 +ORS C18 C19 H14 109.590 1.50 +ORS C18 C19 H15 109.590 1.50 +ORS H13 C19 H14 109.322 1.87 +ORS H13 C19 H15 109.322 1.87 +ORS H14 C19 H15 109.322 1.87 +ORS C10 RH C12 39.235 0.764 +ORS C10 RH CL1 128.576 11.409 +ORS C10 RH C14 65.372 0.539 +ORS C10 RH C16 65.338 0.488 +ORS C10 RH C18 39.233 0.791 +ORS C10 RH CL2 138.53 9.869 +ORS C12 RH CL1 155.805 6.635 +ORS C12 RH C14 39.117 0.548 +ORS C12 RH C16 65.19 0.378 +ORS C12 RH C18 65.756 0.61 +ORS C12 RH CL2 103.68 10.81 +ORS CL1 RH C14 127.874 12.062 +ORS CL1 RH C16 97.494 8.324 +ORS CL1 RH C18 97.303 3.206 +ORS CL1 RH CL2 91.861 1.444 +ORS C14 RH C16 38.338 0.52 +ORS C14 RH C18 65.162 0.429 +ORS C14 RH CL2 93.959 1.749 +ORS C16 RH C18 39.044 0.57 +ORS C16 RH CL2 117.653 10.167 +ORS C18 RH CL2 153.392 11.4 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ORS sp2_sp3_1 C12 C10 C11 H1 150.000 20.0 6 +ORS const_sp2_sp2_1 C18 C10 C12 C14 0.000 0.0 1 +ORS const_sp2_sp2_4 C11 C10 C12 C13 0.000 0.0 1 +ORS const_17 C12 C10 C18 C16 0.000 0.0 1 +ORS const_20 C11 C10 C18 C19 0.000 0.0 1 +ORS sp2_sp3_7 C10 C12 C13 H4 150.000 20.0 6 +ORS const_sp2_sp2_5 C10 C12 C14 C16 0.000 0.0 1 +ORS const_sp2_sp2_8 C13 C12 C14 C15 0.000 0.0 1 +ORS sp2_sp3_13 C12 C14 C15 H7 150.000 20.0 6 +ORS const_sp2_sp2_9 C12 C14 C16 C18 0.000 0.0 1 +ORS const_12 C15 C14 C16 C17 0.000 0.0 1 +ORS sp2_sp3_19 C14 C16 C17 H10 150.000 20.0 6 +ORS const_13 C14 C16 C18 C10 0.000 0.0 1 +ORS const_16 C17 C16 C18 C19 0.000 0.0 1 +ORS sp2_sp3_25 C10 C18 C19 H13 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ORS plan-1 C10 0.020 +ORS plan-1 C11 0.020 +ORS plan-1 C12 0.020 +ORS plan-1 C13 0.020 +ORS plan-1 C14 0.020 +ORS plan-1 C15 0.020 +ORS plan-1 C16 0.020 +ORS plan-1 C17 0.020 +ORS plan-1 C18 0.020 +ORS plan-1 C19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ORS ring-1 C10 YES +ORS ring-1 C12 YES +ORS ring-1 C14 YES +ORS ring-1 C16 YES +ORS ring-1 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ORS acedrg 290 "dictionary generator" +ORS acedrg_database 12 "data source" +ORS rdkit 2019.09.1 "Chemoinformatics tool" +ORS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ORS servalcat 0.4.62 'optimization tool' diff --git a/o/OS1.cif b/o/OS1.cif new file mode 100644 index 0000000000..9996db77c9 --- /dev/null +++ b/o/OS1.cif @@ -0,0 +1,509 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OS1 OS1 "Ruthenium octasporine" NON-POLYMER 50 34 . + +data_comp_OS1 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OS1 RU15 RU15 RU RU 5.00 18.799 -15.689 -11.717 +OS1 C1 C1 C CR56 0 21.857 -17.307 -8.047 +OS1 C2 C2 C CR56 0 20.714 -17.989 -7.587 +OS1 C3 C3 C CR5 0 21.075 -18.646 -6.301 +OS1 O4 O4 O O 0 20.386 -19.338 -5.571 +OS1 N5 N5 N NR15 0 22.398 -18.329 -6.046 +OS1 C6 C6 C CR5 0 22.935 -17.539 -7.044 +OS1 O7 O7 O O 0 24.087 -17.140 -7.042 +OS1 C8 C8 C CR66 0 19.492 -17.964 -8.332 +OS1 C9 C9 C CR66 0 19.470 -17.238 -9.535 +OS1 C10 C10 C CR56 0 20.646 -16.559 -9.971 +OS1 C11 C11 C CR56 0 21.822 -16.586 -9.249 +OS1 C12 C12 C CR56 0 22.779 -15.796 -9.992 +OS1 C13 C13 C CR56 0 22.096 -15.336 -11.140 +OS1 N14 N14 N NRD5 -1 20.779 -15.814 -11.115 +OS1 CL16 CL16 CL CL -1 16.496 -15.585 -12.456 +OS1 C17 C17 C C -2 19.135 -17.045 -12.976 +OS1 O18 O18 O O 0 19.388 -18.070 -13.917 +OS1 N19 N19 N NRD6 0 18.349 -17.161 -10.306 +OS1 C20 C20 C CR16 0 17.266 -17.783 -9.911 +OS1 C21 C21 C CR6 0 17.179 -18.542 -8.717 +OS1 N22 N22 N NH2 0 15.975 -19.154 -8.407 +OS1 C23 C23 C CR16 0 18.311 -18.627 -7.925 +OS1 N24 N24 N NH1 -1 18.423 -14.203 -10.402 +OS1 C25 C25 C CH2 0 19.151 -13.028 -10.873 +OS1 C26 C26 C CR6 0 19.187 -12.939 -12.376 +OS1 N27 N27 N NRD6 0 19.289 -14.102 -13.041 +OS1 C28 C28 C CR16 0 19.327 -14.055 -14.381 +OS1 C29 C29 C CR16 0 19.269 -12.888 -15.099 +OS1 C30 C30 C CR16 0 19.168 -11.702 -14.414 +OS1 C31 C31 C CR16 0 19.127 -11.724 -13.033 +OS1 C32 C32 C CR16 0 22.728 -14.536 -12.088 +OS1 C33 C33 C CR16 0 24.052 -14.200 -11.876 +OS1 C34 C34 C CR16 0 24.745 -14.643 -10.751 +OS1 C35 C35 C CR16 0 24.123 -15.440 -9.803 +OS1 HN5 HN5 H H 0 22.839 -18.603 -5.334 +OS1 H20 H20 H H 0 16.501 -17.723 -10.451 +OS1 HN22 HN22 H H 0 15.902 -19.630 -7.669 +OS1 HN2A HN2A H H 0 15.275 -19.076 -8.939 +OS1 H23 H23 H H 0 18.294 -19.121 -7.125 +OS1 HN24 HN24 H H 0 18.674 -14.418 -9.591 +OS1 H25 H25 H H 0 20.069 -13.067 -10.533 +OS1 H25A H25A H H 0 18.725 -12.225 -10.505 +OS1 H28 H28 H H 0 19.397 -14.868 -14.852 +OS1 H29 H29 H H 0 19.299 -12.900 -16.042 +OS1 H30 H30 H H 0 19.126 -10.883 -14.880 +OS1 H31 H31 H H 0 19.058 -10.932 -12.549 +OS1 H32 H32 H H 0 22.267 -14.236 -12.846 +OS1 H33 H33 H H 0 24.495 -13.660 -12.506 +OS1 H34 H34 H H 0 25.648 -14.396 -10.635 +OS1 H35 H35 H H 0 24.593 -15.733 -9.052 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OS1 C1 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +OS1 C2 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +OS1 C3 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +OS1 O4 O(C[5]C[5,6a]N[5]) +OS1 N5 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +OS1 C6 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +OS1 O7 O(C[5]C[5,6a]N[5]) +OS1 C8 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|N<2>,1|O<1>,2|N<3>,3|C<3>} +OS1 C9 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +OS1 C10 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +OS1 C11 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +OS1 C12 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +OS1 C13 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +OS1 N14 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +OS1 CL16 Cl +OS1 C17 C(O) +OS1 O18 O(C) +OS1 N19 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|N<2>,1|N<3>,3|C<3>} +OS1 C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +OS1 C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(NHH){2|C<3>} +OS1 N22 N(C[6a]C[6a]2)(H)2 +OS1 C23 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]N)(H){1|H<1>,1|N<2>,3|C<3>} +OS1 N24 N(CC[6a]HH)(H) +OS1 C25 C(C[6a]C[6a]N[6a])(NH)(H)2 +OS1 C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +OS1 N27 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +OS1 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +OS1 C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OS1 C30 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +OS1 C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +OS1 C32 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +OS1 C33 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +OS1 C34 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +OS1 C35 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +OS1 HN5 H(N[5]C[5]2) +OS1 H20 H(C[6a]C[6a]N[6a]) +OS1 HN22 H(NC[6a]H) +OS1 HN2A H(NC[6a]H) +OS1 H23 H(C[6a]C[6a,6a]C[6a]) +OS1 HN24 H(NC) +OS1 H25 H(CC[6a]HN) +OS1 H25A H(CC[6a]HN) +OS1 H28 H(C[6a]C[6a]N[6a]) +OS1 H29 H(C[6a]C[6a]2) +OS1 H30 H(C[6a]C[6a]2) +OS1 H31 H(C[6a]C[6a]2) +OS1 H32 H(C[6a]C[5a,6a]C[6a]) +OS1 H33 H(C[6a]C[6a]2) +OS1 H34 H(C[6a]C[6a]2) +OS1 H35 H(C[6a]C[5a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist 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0.0120 1.416 0.0120 +OS1 C13 N14 SINGLE y 1.409 0.0187 1.409 0.0187 +OS1 C10 N14 SINGLE y 1.371 0.0100 1.371 0.0100 +OS1 C17 O18 DOUBLE n 1.414 0.0200 1.414 0.0200 +OS1 C9 N19 DOUBLE y 1.360 0.0100 1.360 0.0100 +OS1 N19 C20 SINGLE y 1.309 0.0105 1.309 0.0105 +OS1 C20 C21 DOUBLE y 1.417 0.0113 1.417 0.0113 +OS1 C21 N22 SINGLE n 1.375 0.0200 1.375 0.0200 +OS1 C21 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +OS1 N24 C25 SINGLE n 1.460 0.0200 1.460 0.0200 +OS1 C25 C26 SINGLE n 1.504 0.0100 1.504 0.0100 +OS1 C26 N27 DOUBLE y 1.341 0.0149 1.341 0.0149 +OS1 N27 C28 SINGLE y 1.342 0.0111 1.342 0.0111 +OS1 C28 C29 DOUBLE y 1.373 0.0197 1.373 0.0197 +OS1 C29 C30 SINGLE y 1.373 0.0137 1.373 0.0137 +OS1 C30 C31 DOUBLE y 1.381 0.0133 1.381 0.0133 +OS1 C26 C31 SINGLE y 1.381 0.0141 1.381 0.0141 +OS1 C13 C32 DOUBLE y 1.392 0.0100 1.392 0.0100 +OS1 C32 C33 SINGLE y 1.383 0.0100 1.383 0.0100 +OS1 C33 C34 DOUBLE y 1.394 0.0120 1.394 0.0120 +OS1 C34 C35 SINGLE y 1.387 0.0100 1.387 0.0100 +OS1 N5 HN5 SINGLE n 1.013 0.0120 0.881 0.0200 +OS1 C20 H20 SINGLE n 1.085 0.0150 0.938 0.0100 +OS1 N22 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 +OS1 N22 HN2A SINGLE n 1.013 0.0120 0.880 0.0200 +OS1 C23 H23 SINGLE n 1.085 0.0150 0.942 0.0177 +OS1 N24 HN24 SINGLE n 1.013 0.0120 0.876 0.0200 +OS1 C25 H25 SINGLE n 1.092 0.0100 0.980 0.0170 +OS1 C25 H25A SINGLE n 1.092 0.0100 0.980 0.0170 +OS1 C28 H28 SINGLE n 1.085 0.0150 0.943 0.0157 +OS1 C29 H29 SINGLE n 1.085 0.0150 0.943 0.0187 +OS1 C30 H30 SINGLE n 1.085 0.0150 0.944 0.0160 +OS1 C31 H31 SINGLE n 1.085 0.0150 0.931 0.0200 +OS1 C32 H32 SINGLE n 1.085 0.0150 0.936 0.0100 +OS1 C33 H33 SINGLE n 1.085 0.0150 0.940 0.0171 +OS1 C34 H34 SINGLE n 1.085 0.0150 0.943 0.0167 +OS1 C35 H35 SINGLE n 1.085 0.0150 0.935 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OS1 RU15 N24 HN24 109.47 5.0 +OS1 RU15 N24 C25 109.47 5.0 +OS1 RU15 C17 O18 180.00 5.0 +OS1 C2 C1 C6 107.887 2.09 +OS1 C2 C1 C11 120.445 1.92 +OS1 C6 C1 C11 131.668 1.50 +OS1 C1 C2 C3 107.887 2.09 +OS1 C1 C2 C8 120.697 3.00 +OS1 C3 C2 C8 131.416 1.50 +OS1 C2 C3 N5 106.743 1.50 +OS1 C2 C3 O4 128.654 1.50 +OS1 N5 C3 O4 124.604 1.50 +OS1 C3 N5 C6 111.136 1.50 +OS1 C3 N5 HN5 124.179 3.00 +OS1 C6 N5 HN5 124.685 1.50 +OS1 C1 C6 N5 106.348 1.50 +OS1 C1 C6 O7 128.332 1.50 +OS1 N5 C6 O7 125.320 2.97 +OS1 C2 C8 C23 123.055 1.50 +OS1 C2 C8 C9 117.689 1.50 +OS1 C23 C8 C9 119.256 2.14 +OS1 C8 C9 C10 119.410 1.96 +OS1 C8 C9 N19 121.308 1.50 +OS1 C10 C9 N19 119.283 1.59 +OS1 C9 C10 C11 121.638 1.50 +OS1 C9 C10 N14 129.570 3.00 +OS1 C11 C10 N14 108.793 2.03 +OS1 C10 C11 C1 120.121 3.00 +OS1 C10 C11 C12 107.675 3.00 +OS1 C1 C11 C12 132.204 3.00 +OS1 C11 C12 C35 132.543 1.94 +OS1 C11 C12 C13 107.621 3.00 +OS1 C35 C12 C13 119.836 1.50 +OS1 C12 C13 N14 109.982 3.00 +OS1 C12 C13 C32 120.738 1.50 +OS1 N14 C13 C32 129.280 1.53 +OS1 C13 N14 C10 105.929 1.50 +OS1 C9 N19 C20 117.449 1.50 +OS1 N19 C20 C21 123.461 1.50 +OS1 N19 C20 H20 118.356 1.50 +OS1 C21 C20 H20 118.183 1.50 +OS1 C20 C21 N22 117.507 2.70 +OS1 C20 C21 C23 118.440 1.50 +OS1 N22 C21 C23 124.053 2.30 +OS1 C21 N22 HN22 119.788 3.00 +OS1 C21 N22 HN2A 119.788 3.00 +OS1 HN22 N22 HN2A 120.423 3.00 +OS1 C8 C23 C21 120.086 3.00 +OS1 C8 C23 H23 119.815 1.50 +OS1 C21 C23 H23 120.098 1.50 +OS1 C25 N24 HN24 110.352 3.00 +OS1 N24 C25 C26 110.987 3.00 +OS1 N24 C25 H25 108.812 1.50 +OS1 N24 C25 H25A 108.812 1.50 +OS1 C26 C25 H25 108.881 2.00 +OS1 C26 C25 H25A 108.881 2.00 +OS1 H25 C25 H25A 107.909 1.50 +OS1 C25 C26 N27 116.143 1.56 +OS1 C25 C26 C31 121.716 1.50 +OS1 N27 C26 C31 122.141 1.50 +OS1 C26 N27 C28 118.006 1.50 +OS1 N27 C28 C29 123.561 1.50 +OS1 N27 C28 H28 117.950 1.50 +OS1 C29 C28 H28 118.489 1.50 +OS1 C28 C29 C30 118.363 1.50 +OS1 C28 C29 H29 120.751 1.50 +OS1 C30 C29 H29 120.886 1.50 +OS1 C29 C30 C31 118.981 1.50 +OS1 C29 C30 H30 120.525 1.50 +OS1 C31 C30 H30 120.494 1.50 +OS1 C30 C31 C26 118.939 1.50 +OS1 C30 C31 H31 120.667 1.50 +OS1 C26 C31 H31 120.404 1.50 +OS1 C13 C32 C33 117.887 1.50 +OS1 C13 C32 H32 120.889 1.50 +OS1 C33 C32 H32 121.224 1.50 +OS1 C32 C33 C34 121.589 1.50 +OS1 C32 C33 H33 119.147 1.50 +OS1 C34 C33 H33 119.265 1.50 +OS1 C33 C34 C35 120.913 1.50 +OS1 C33 C34 H34 119.430 1.50 +OS1 C35 C34 H34 119.656 1.50 +OS1 C12 C35 C34 119.038 1.50 +OS1 C12 C35 H35 120.443 1.50 +OS1 C34 C35 H35 120.520 1.50 +OS1 C17 RU15 N19 90.0 5.0 +OS1 C17 RU15 N14 90.0 5.0 +OS1 C17 RU15 CL16 90.0 5.0 +OS1 C17 RU15 N24 180.0 5.0 +OS1 C17 RU15 N27 90.0 5.0 +OS1 N19 RU15 N14 90.0 5.0 +OS1 N19 RU15 CL16 90.0 5.0 +OS1 N19 RU15 N24 90.0 5.0 +OS1 N19 RU15 N27 180.0 5.0 +OS1 N14 RU15 CL16 180.0 5.0 +OS1 N14 RU15 N24 90.0 5.0 +OS1 N14 RU15 N27 90.0 5.0 +OS1 CL16 RU15 N24 90.0 5.0 +OS1 CL16 RU15 N27 90.0 5.0 +OS1 N24 RU15 N27 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OS1 const_15 C6 C1 C2 C3 0.000 0.0 1 +OS1 const_18 C11 C1 C2 C8 0.000 0.0 1 +OS1 const_99 C2 C1 C11 C10 0.000 0.0 1 +OS1 const_102 C6 C1 C11 C12 0.000 0.0 1 +OS1 sp2_sp2_95 C2 C1 C6 N5 0.000 5.0 1 +OS1 sp2_sp2_98 C11 C1 C6 O7 0.000 5.0 1 +OS1 const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 +OS1 const_sp2_sp2_8 C1 C11 C12 C35 0.000 0.0 1 +OS1 const_sp2_sp2_9 C11 C12 C13 N14 0.000 0.0 1 +OS1 const_12 C35 C12 C13 C32 0.000 0.0 1 +OS1 const_31 C13 C12 C35 C34 0.000 0.0 1 +OS1 const_34 C11 C12 C35 H35 0.000 0.0 1 +OS1 const_13 C12 C13 N14 C10 0.000 0.0 1 +OS1 const_47 C12 C13 C32 C33 0.000 0.0 1 +OS1 const_50 N14 C13 C32 H32 0.000 0.0 1 +OS1 const_75 C21 C20 N19 C9 0.000 0.0 1 +OS1 const_71 N19 C20 C21 C23 0.000 0.0 1 +OS1 const_74 H20 C20 C21 N22 0.000 0.0 1 +OS1 sp2_sp2_105 C20 C21 N22 HN22 180.000 5.0 2 +OS1 sp2_sp2_108 C23 C21 N22 HN2A 180.000 5.0 2 +OS1 const_67 C20 C21 C23 C8 0.000 0.0 1 +OS1 const_70 N22 C21 C23 H23 0.000 0.0 1 +OS1 sp2_sp2_51 C1 C2 C3 N5 0.000 5.0 1 +OS1 sp2_sp2_54 C8 C2 C3 O4 0.000 5.0 1 +OS1 const_19 C1 C2 C8 C9 0.000 0.0 1 +OS1 const_22 C3 C2 C8 C23 0.000 0.0 1 +OS1 sp2_sp3_2 HN24 N24 C25 C26 120.000 20.0 6 +OS1 sp2_sp3_5 N27 C26 C25 N24 -90.000 20.0 6 +OS1 const_79 C31 C26 N27 C28 0.000 0.0 1 +OS1 const_109 N27 C26 C31 C30 0.000 0.0 1 +OS1 const_112 C25 C26 C31 H31 0.000 0.0 1 +OS1 const_81 C29 C28 N27 C26 0.000 0.0 1 +OS1 const_83 N27 C28 C29 C30 0.000 0.0 1 +OS1 const_86 H28 C28 C29 H29 0.000 0.0 1 +OS1 const_87 C28 C29 C30 C31 0.000 0.0 1 +OS1 const_90 H29 C29 C30 H30 0.000 0.0 1 +OS1 const_91 C29 C30 C31 C26 0.000 0.0 1 +OS1 const_94 H30 C30 C31 H31 0.000 0.0 1 +OS1 sp2_sp2_55 C2 C3 N5 C6 0.000 5.0 1 +OS1 sp2_sp2_58 O4 C3 N5 HN5 0.000 5.0 1 +OS1 const_43 C13 C32 C33 C34 0.000 0.0 1 +OS1 const_46 H32 C32 C33 H33 0.000 0.0 1 +OS1 const_39 C32 C33 C34 C35 0.000 0.0 1 +OS1 const_42 H33 C33 C34 H34 0.000 0.0 1 +OS1 const_35 C33 C34 C35 C12 0.000 0.0 1 +OS1 const_38 H34 C34 C35 H35 0.000 0.0 1 +OS1 sp2_sp2_59 C1 C6 N5 C3 0.000 5.0 1 +OS1 sp2_sp2_62 O7 C6 N5 HN5 0.000 5.0 1 +OS1 const_63 C21 C23 C8 C9 0.000 0.0 1 +OS1 const_66 H23 C23 C8 C2 0.000 0.0 1 +OS1 const_23 C2 C8 C9 C10 0.000 0.0 1 +OS1 const_26 C23 C8 C9 N19 0.000 0.0 1 +OS1 const_77 C8 C9 N19 C20 0.000 0.0 1 +OS1 const_27 C11 C10 C9 C8 0.000 0.0 1 +OS1 const_30 N14 C10 C9 N19 0.000 0.0 1 +OS1 const_sp2_sp2_1 C9 C10 C11 C1 0.000 0.0 1 +OS1 const_sp2_sp2_4 N14 C10 C11 C12 0.000 0.0 1 +OS1 const_103 C11 C10 N14 C13 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OS1 plan-1 C1 0.020 +OS1 plan-1 C10 0.020 +OS1 plan-1 C11 0.020 +OS1 plan-1 C12 0.020 +OS1 plan-1 C2 0.020 +OS1 plan-1 C23 0.020 +OS1 plan-1 C3 0.020 +OS1 plan-1 C6 0.020 +OS1 plan-1 C8 0.020 +OS1 plan-1 C9 0.020 +OS1 plan-1 N14 0.020 +OS1 plan-1 N19 0.020 +OS1 plan-2 C1 0.020 +OS1 plan-2 C10 0.020 +OS1 plan-2 C11 0.020 +OS1 plan-2 C12 0.020 +OS1 plan-2 C13 0.020 +OS1 plan-2 C32 0.020 +OS1 plan-2 C35 0.020 +OS1 plan-2 C9 0.020 +OS1 plan-2 N14 0.020 +OS1 plan-3 C11 0.020 +OS1 plan-3 C12 0.020 +OS1 plan-3 C13 0.020 +OS1 plan-3 C32 0.020 +OS1 plan-3 C33 0.020 +OS1 plan-3 C34 0.020 +OS1 plan-3 C35 0.020 +OS1 plan-3 H32 0.020 +OS1 plan-3 H33 0.020 +OS1 plan-3 H34 0.020 +OS1 plan-3 H35 0.020 +OS1 plan-3 N14 0.020 +OS1 plan-4 C10 0.020 +OS1 plan-4 C2 0.020 +OS1 plan-4 C20 0.020 +OS1 plan-4 C21 0.020 +OS1 plan-4 C23 0.020 +OS1 plan-4 C8 0.020 +OS1 plan-4 C9 0.020 +OS1 plan-4 H20 0.020 +OS1 plan-4 H23 0.020 +OS1 plan-4 N19 0.020 +OS1 plan-4 N22 0.020 +OS1 plan-5 C25 0.020 +OS1 plan-5 C26 0.020 +OS1 plan-5 C28 0.020 +OS1 plan-5 C29 0.020 +OS1 plan-5 C30 0.020 +OS1 plan-5 C31 0.020 +OS1 plan-5 H28 0.020 +OS1 plan-5 H29 0.020 +OS1 plan-5 H30 0.020 +OS1 plan-5 H31 0.020 +OS1 plan-5 N27 0.020 +OS1 plan-6 C2 0.020 +OS1 plan-6 C3 0.020 +OS1 plan-6 N5 0.020 +OS1 plan-6 O4 0.020 +OS1 plan-7 C3 0.020 +OS1 plan-7 C6 0.020 +OS1 plan-7 HN5 0.020 +OS1 plan-7 N5 0.020 +OS1 plan-8 C1 0.020 +OS1 plan-8 C6 0.020 +OS1 plan-8 N5 0.020 +OS1 plan-8 O7 0.020 +OS1 plan-9 C21 0.020 +OS1 plan-9 HN22 0.020 +OS1 plan-9 HN2A 0.020 +OS1 plan-9 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OS1 ring-1 C1 YES +OS1 ring-1 C2 YES +OS1 ring-1 C8 YES +OS1 ring-1 C9 YES +OS1 ring-1 C10 YES +OS1 ring-1 C11 YES +OS1 ring-2 C1 NO +OS1 ring-2 C2 NO +OS1 ring-2 C3 NO +OS1 ring-2 N5 NO +OS1 ring-2 C6 NO +OS1 ring-3 C10 YES +OS1 ring-3 C11 YES +OS1 ring-3 C12 YES +OS1 ring-3 C13 YES +OS1 ring-3 N14 YES +OS1 ring-4 C12 YES +OS1 ring-4 C13 YES +OS1 ring-4 C32 YES +OS1 ring-4 C33 YES +OS1 ring-4 C34 YES +OS1 ring-4 C35 YES +OS1 ring-5 C8 YES +OS1 ring-5 C9 YES +OS1 ring-5 N19 YES +OS1 ring-5 C20 YES +OS1 ring-5 C21 YES +OS1 ring-5 C23 YES +OS1 ring-6 C26 YES +OS1 ring-6 N27 YES +OS1 ring-6 C28 YES +OS1 ring-6 C29 YES +OS1 ring-6 C30 YES +OS1 ring-6 C31 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OS1 acedrg 290 "dictionary generator" +OS1 acedrg_database 12 "data source" +OS1 rdkit 2019.09.1 "Chemoinformatics tool" +OS1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OS1 servalcat 0.4.62 'optimization tool' diff --git a/o/OSV.cif b/o/OSV.cif new file mode 100644 index 0000000000..47e346f909 --- /dev/null +++ b/o/OSV.cif @@ -0,0 +1,598 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OSV OSV "RUTHENIUM OCTASPORINE 4" NON-POLYMER 69 39 . + +data_comp_OSV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OSV RU RU RU RU -1.00 -11.970 -9.246 17.360 +OSV C C C CSP 0 -13.213 -7.271 15.027 +OSV N N N NSP 0 -12.793 -7.996 15.813 +OSV S S S SH1 0 -13.786 -6.127 13.928 +OSV C6 C6 C CH2 0 -13.724 -10.212 20.011 +OSV C7 C7 C CH2 0 -12.681 -11.288 19.780 +OSV C8 C8 C CH2 0 -10.273 -9.588 20.211 +OSV C9 C9 C CH2 0 -10.800 -8.162 20.276 +OSV C10 C10 C CH2 0 -12.807 -6.582 18.763 +OSV C11 C11 C CH2 0 -13.955 -7.449 19.256 +OSV S16 S16 S SH1 1 -13.931 -9.140 18.543 +OSV S17 S17 S SH1 1 -11.159 -10.636 18.991 +OSV S18 S18 S SH1 1 -11.216 -7.484 18.619 +OSV CAA CAA C CH3 0 -13.376 -17.728 16.482 +OSV CAB CAB C CH3 0 -14.193 -17.624 14.086 +OSV OAC OAC O O 0 -8.009 -11.950 11.924 +OSV OAD OAD O O 0 -10.049 -15.381 14.084 +OSV F1 F1 F F 0 -8.281 -7.209 13.847 +OSV CAF CAF C CR16 0 -15.035 -13.774 16.432 +OSV CAG CAG C CR16 0 -14.545 -12.504 16.636 +OSV CAH CAH C CR16 0 -9.662 -8.151 15.552 +OSV CAI CAI C CR16 0 -8.605 -9.558 13.909 +OSV CAJ CAJ C CR16 0 -13.020 -14.462 15.288 +OSV NAK NAK N NRD6 -1 -10.191 -9.217 16.151 +OSV NAL NAL N NR15 0 -8.958 -13.871 12.709 +OSV NAM NAM N NRD5 -1 -12.543 -11.005 16.239 +OSV OAN OAN O O 0 -14.917 -15.965 15.639 +OSV CAO CAO C CR6 0 -8.845 -8.288 14.416 +OSV CAP CAP C CR6 0 -14.278 -14.757 15.776 +OSV CAQ CAQ C CR5 0 -8.576 -12.566 12.806 +OSV CAR CAR C CR5 0 -9.728 -14.242 13.804 +OSV CAS CAS C CR56 0 -13.267 -12.197 16.166 +OSV CAT CAT C CR56 0 -12.501 -13.180 15.491 +OSV CAU CAU C CR66 0 -9.263 -10.651 14.513 +OSV CAV CAV C CR66 0 -10.276 -10.356 15.452 +OSV CAW CAW C CR56 0 -11.361 -11.224 15.641 +OSV CAX CAX C CH1 0 -8.905 -12.117 14.233 +OSV CAY CAY C CR56 0 -10.090 -13.055 14.447 +OSV CAZ CAZ C CR56 0 -11.282 -12.551 15.160 +OSV CBA CBA C CH1 0 -14.516 -17.370 15.545 +OSV HS HS H HSH1 0 -14.282 -5.325 14.690 +OSV H6 H6 H H 0 -13.454 -9.665 20.791 +OSV H6A H6A H H 0 -14.591 -10.641 20.224 +OSV H7 H7 H H 0 -13.069 -11.994 19.204 +OSV H7A H7A H H 0 -12.445 -11.700 20.649 +OSV H8 H8 H H 0 -9.312 -9.564 19.976 +OSV H8A H8A H H 0 -10.353 -10.001 21.107 +OSV H9 H9 H H 0 -10.111 -7.588 20.694 +OSV H9A H9A H H 0 -11.600 -8.140 20.858 +OSV H10 H10 H H 0 -13.046 -6.205 17.880 +OSV H10A H10A H H 0 -12.689 -5.824 19.388 +OSV H11 H11 H H 0 -14.809 -7.011 19.016 +OSV H11A H11A H H 0 -13.915 -7.501 20.243 +OSV HS16 HS16 H HSH1 0 -15.160 -9.293 18.359 +OSV HS17 HS17 H HSH1 0 -10.448 -11.669 19.085 +OSV HS18 HS18 H HSH1 0 -10.439 -6.497 18.621 +OSV HAA HAA H H 0 -13.190 -18.681 16.423 +OSV HAAA HAAA H H 0 -13.625 -17.506 17.395 +OSV HAAB HAAB H H 0 -12.577 -17.230 16.238 +OSV HAB HAB H H 0 -14.959 -17.381 13.539 +OSV HABA HABA H H 0 -13.990 -18.565 13.952 +OSV HABB HABB H H 0 -13.427 -17.086 13.819 +OSV HAF HAF H H 0 -15.899 -13.992 16.747 +OSV HAG HAG H H 0 -15.059 -11.857 17.085 +OSV HAH HAH H H 0 -9.827 -7.291 15.896 +OSV HAI HAI H H 0 -7.989 -9.681 13.205 +OSV HAJ HAJ H H 0 -12.512 -15.119 14.846 +OSV HNAL HNAL H H 0 -8.730 -14.402 12.045 +OSV HAX HAX H H 0 -8.160 -12.372 14.828 +OSV HBA HBA H H 0 -15.302 -17.932 15.790 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OSV C C(SH)(N) +OSV N N(CS) +OSV S S(CN)(H) +OSV C6 C(CHHS)(SCH)(H)2 +OSV C7 C(CHHS)(SCH)(H)2 +OSV C8 C(CHHS)(SCH)(H)2 +OSV C9 C(CHHS)(SCH)(H)2 +OSV C10 C(CHHS)(SCH)(H)2 +OSV C11 C(CHHS)(SCH)(H)2 +OSV S16 S(CCHH)2(H) +OSV S17 S(CCHH)2(H) +OSV S18 S(CCHH)2(H) +OSV CAA C(CCHO)(H)3 +OSV CAB C(CCHO)(H)3 +OSV OAC O(C[5]C[5,6]N[5]) +OSV OAD O(C[5]C[5,6]N[5]) +OSV F1 F(C[6]C[6]2) +OSV CAF C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +OSV CAG C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} +OSV CAH C[6](N[6]C[6,6])(C[6]C[6]F)(H){1|H<1>,2|C<3>} +OSV CAI C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]F)(H){1|N<2>,2|H<1>,3|C<3>} +OSV CAJ C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} +OSV NAK N[6](C[6,6]C[5a,6]C[6,6])(C[6]C[6]H){1|C<4>,1|F<1>,1|N<2>,2|C<3>} +OSV NAL N[5](C[5]C[5,6]O)2(H){1|H<1>,2|C<3>} +OSV NAM N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6]){1|H<1>,1|N<2>,4|C<3>} +OSV OAN O(C[6a]C[6a]2)(CCCH) +OSV CAO C[6](C[6]C[6,6]H)(C[6]N[6]H)(F){1|C<3>,1|C<4>} +OSV CAP C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(OC){1|H<1>,2|C<3>} +OSV CAQ C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]H)(O){1|O<1>,3|C<3>} +OSV CAR C[5](C[5,6]C[5a,6]C[5,6])(N[5]C[5]H)(O){1|H<1>,1|O<1>,3|C<3>} +OSV CAS C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6])(C[6a]C[6a]H){2|H<1>,3|C<3>} +OSV CAT C[5a,6a](C[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,3|C<3>} +OSV CAU C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[5a,6]N[6])(C[6]C[6]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +OSV CAV C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[5,6]C[6])(N[6]C[6]){3|H<1>,5|C<3>} +OSV CAW C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[6,6]C[6,6]N[6])(N[5a]C[5a,6a]){1|C<4>,5|C<3>} +OSV CAX C[5,6](C[5,6]C[5a,6]C[5])(C[6,6]C[6,6]C[6])(C[5]N[5]O)(H){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +OSV CAY C[5,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[6,6]C[5]H)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +OSV CAZ C[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6]N[5a])(C[5,6]C[5,6]C[5]){1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>} +OSV CBA C(OC[6a])(CH3)2(H) +OSV HS H(SC) +OSV H6 H(CCHS) +OSV H6A H(CCHS) +OSV H7 H(CCHS) +OSV H7A H(CCHS) +OSV H8 H(CCHS) +OSV H8A H(CCHS) +OSV H9 H(CCHS) +OSV H9A H(CCHS) +OSV H10 H(CCHS) +OSV H10A H(CCHS) +OSV H11 H(CCHS) +OSV H11A H(CCHS) +OSV HS16 H(SCC) +OSV HS17 H(SCC) +OSV HS18 H(SCC) +OSV HAA H(CCHH) +OSV HAAA H(CCHH) +OSV HAAB H(CCHH) +OSV HAB H(CCHH) +OSV HABA H(CCHH) +OSV HABB H(CCHH) +OSV HAF H(C[6a]C[6a]2) +OSV HAG H(C[6a]C[5a,6a]C[6a]) +OSV HAH H(C[6]C[6]N[6]) +OSV HAI H(C[6]C[6,6]C[6]) +OSV HAJ H(C[6a]C[5a,6a]C[6a]) +OSV HNAL H(N[5]C[5]2) +OSV HAX H(C[5,6]C[5,6]C[6,6]C[5]) +OSV HBA H(CCCO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OSV RU N SING n 2.15 0.03 2.15 0.03 +OSV S17 RU SING n 2.3 0.01 2.3 0.01 +OSV NAM RU SING n 2.15 0.03 2.15 0.03 +OSV NAK RU SING n 2.15 0.03 2.15 0.03 +OSV RU S18 SING n 2.3 0.01 2.3 0.01 +OSV RU S16 SING n 2.3 0.01 2.3 0.01 +OSV C N TRIPLE n 1.148 0.0167 1.148 0.0167 +OSV C S SINGLE n 1.687 0.0175 1.687 0.0175 +OSV C6 C7 SINGLE n 1.509 0.0128 1.509 0.0128 +OSV C6 S16 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C7 S17 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C8 S17 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C8 C9 SINGLE n 1.509 0.0128 1.509 0.0128 +OSV C9 S18 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C10 S18 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV C10 C11 SINGLE n 1.509 0.0128 1.509 0.0128 +OSV C11 S16 SINGLE n 1.812 0.0200 1.812 0.0200 +OSV CAA CBA SINGLE n 1.508 0.0127 1.508 0.0127 +OSV CAB CBA SINGLE n 1.508 0.0127 1.508 0.0127 +OSV OAC CAQ DOUBLE n 1.216 0.0122 1.216 0.0122 +OSV OAD CAR DOUBLE n 1.217 0.0148 1.217 0.0148 +OSV F1 CAO SINGLE n 1.344 0.0169 1.344 0.0169 +OSV CAF CAP DOUBLE y 1.402 0.0105 1.402 0.0105 +OSV CAF CAG SINGLE y 1.375 0.0100 1.375 0.0100 +OSV CAG CAS DOUBLE y 1.395 0.0108 1.395 0.0108 +OSV CAH CAO DOUBLE n 1.400 0.0114 1.400 0.0114 +OSV CAH NAK SINGLE n 1.323 0.0120 1.323 0.0120 +OSV CAI CAU DOUBLE n 1.391 0.0200 1.391 0.0200 +OSV CAI CAO SINGLE n 1.374 0.0190 1.374 0.0190 +OSV CAJ CAT DOUBLE y 1.401 0.0157 1.401 0.0157 +OSV CAJ CAP SINGLE y 1.379 0.0100 1.379 0.0100 +OSV NAK CAV SINGLE n 1.323 0.0200 1.323 0.0200 +OSV NAL CAQ SINGLE n 1.362 0.0110 1.362 0.0110 +OSV NAL CAR SINGLE n 1.390 0.0100 1.390 0.0100 +OSV NAM CAW SINGLE y 1.325 0.0200 1.325 0.0200 +OSV NAM CAS SINGLE y 1.393 0.0100 1.393 0.0100 +OSV OAN CBA SINGLE n 1.450 0.0119 1.450 0.0119 +OSV OAN CAP SINGLE n 1.364 0.0106 1.364 0.0106 +OSV CAQ CAX SINGLE n 1.510 0.0200 1.510 0.0200 +OSV CAR CAY SINGLE n 1.399 0.0200 1.399 0.0200 +OSV CAS CAT SINGLE y 1.419 0.0100 1.419 0.0100 +OSV CAT CAZ SINGLE y 1.421 0.0171 1.421 0.0171 +OSV CAU CAX SINGLE n 1.518 0.0143 1.518 0.0143 +OSV CAU CAV SINGLE n 1.384 0.0200 1.384 0.0200 +OSV CAV CAW DOUBLE n 1.398 0.0200 1.398 0.0200 +OSV CAW CAZ SINGLE y 1.413 0.0200 1.413 0.0200 +OSV CAX CAY SINGLE n 1.516 0.0136 1.516 0.0136 +OSV CAY CAZ DOUBLE n 1.462 0.0200 1.462 0.0200 +OSV S HS SINGLE n 1.338 0.0100 1.213 0.0200 +OSV C6 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C6 H6A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C7 H7 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C7 H7A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C8 H8 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C8 H8A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C9 H9 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C9 H9A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C10 H10 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C10 H10A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C11 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +OSV C11 H11A SINGLE n 1.092 0.0100 0.990 0.0100 +OSV S16 HS16 SINGLE n 1.338 0.0100 1.253 0.0200 +OSV S17 HS17 SINGLE n 1.338 0.0100 1.253 0.0200 +OSV S18 HS18 SINGLE n 1.338 0.0100 1.253 0.0200 +OSV CAA HAA SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAA HAAA SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAA HAAB SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAB HAB SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAB HABA SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAB HABB SINGLE n 1.092 0.0100 0.972 0.0148 +OSV CAF HAF SINGLE n 1.085 0.0150 0.945 0.0140 +OSV CAG HAG SINGLE n 1.085 0.0150 0.941 0.0169 +OSV CAH HAH SINGLE n 1.085 0.0150 0.941 0.0103 +OSV CAI HAI SINGLE n 1.085 0.0150 0.944 0.0137 +OSV CAJ HAJ SINGLE n 1.085 0.0150 0.942 0.0100 +OSV NAL HNAL SINGLE n 1.013 0.0120 0.881 0.0200 +OSV CAX HAX SINGLE n 1.092 0.0100 0.987 0.0100 +OSV CBA HBA SINGLE n 1.092 0.0100 0.997 0.0193 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OSV RU N C 180.00 5.0 +OSV N C S 177.306 2.63 +OSV C S HS 100.328 3.00 +OSV C7 C6 S16 109.020 1.50 +OSV C7 C6 H6 108.963 1.50 +OSV C7 C6 H6A 108.963 1.50 +OSV S16 C6 H6 109.086 1.50 +OSV S16 C6 H6A 109.086 1.50 +OSV H6 C6 H6A 107.876 2.14 +OSV C6 C7 S17 109.020 1.50 +OSV C6 C7 H7 108.963 1.50 +OSV C6 C7 H7A 108.963 1.50 +OSV S17 C7 H7 109.086 1.50 +OSV S17 C7 H7A 109.086 1.50 +OSV H7 C7 H7A 107.876 2.14 +OSV S17 C8 C9 109.020 1.50 +OSV S17 C8 H8 109.086 1.50 +OSV S17 C8 H8A 109.086 1.50 +OSV C9 C8 H8 108.963 1.50 +OSV C9 C8 H8A 108.963 1.50 +OSV H8 C8 H8A 107.876 2.14 +OSV C8 C9 S18 109.020 1.50 +OSV C8 C9 H9 108.963 1.50 +OSV C8 C9 H9A 108.963 1.50 +OSV S18 C9 H9 109.086 1.50 +OSV S18 C9 H9A 109.086 1.50 +OSV H9 C9 H9A 107.876 2.14 +OSV S18 C10 C11 109.020 1.50 +OSV S18 C10 H10 109.086 1.50 +OSV S18 C10 H10A 109.086 1.50 +OSV C11 C10 H10 108.963 1.50 +OSV C11 C10 H10A 108.963 1.50 +OSV H10 C10 H10A 107.876 2.14 +OSV C10 C11 S16 109.020 1.50 +OSV C10 C11 H11 108.963 1.50 +OSV C10 C11 H11A 108.963 1.50 +OSV S16 C11 H11 109.086 1.50 +OSV S16 C11 H11A 109.086 1.50 +OSV H11 C11 H11A 107.876 2.14 +OSV C6 S16 C11 99.298 3.00 +OSV C6 S16 HS16 98.935 3.00 +OSV C11 S16 HS16 98.935 3.00 +OSV C7 S17 C8 99.298 3.00 +OSV C7 S17 HS17 98.935 3.00 +OSV C8 S17 HS17 98.935 3.00 +OSV C9 S18 C10 99.298 3.00 +OSV C9 S18 HS18 98.935 3.00 +OSV C10 S18 HS18 98.935 3.00 +OSV CBA CAA HAA 109.598 1.50 +OSV CBA CAA HAAA 109.598 1.50 +OSV CBA CAA HAAB 109.598 1.50 +OSV HAA CAA HAAA 109.425 1.50 +OSV HAA CAA HAAB 109.425 1.50 +OSV HAAA CAA HAAB 109.425 1.50 +OSV CBA CAB HAB 109.598 1.50 +OSV CBA CAB HABA 109.598 1.50 +OSV CBA CAB HABB 109.598 1.50 +OSV HAB CAB HABA 109.425 1.50 +OSV HAB CAB HABB 109.425 1.50 +OSV HABA CAB HABB 109.425 1.50 +OSV CAP CAF CAG 121.136 1.50 +OSV CAP CAF HAF 119.363 1.50 +OSV CAG CAF HAF 119.498 1.50 +OSV CAF CAG CAS 118.387 1.50 +OSV CAF CAG HAG 120.825 1.50 +OSV CAS CAG HAG 120.788 1.50 +OSV CAO CAH NAK 121.289 3.00 +OSV CAO CAH HAH 119.462 3.00 +OSV NAK CAH HAH 119.249 2.72 +OSV CAU CAI CAO 119.895 3.00 +OSV CAU CAI HAI 119.944 2.08 +OSV CAO CAI HAI 120.161 1.50 +OSV CAT CAJ CAP 118.564 1.50 +OSV CAT CAJ HAJ 120.643 1.50 +OSV CAP CAJ HAJ 120.793 1.50 +OSV CAH NAK CAV 119.202 3.00 +OSV CAQ NAL CAR 111.728 1.50 +OSV CAQ NAL HNAL 123.465 3.00 +OSV CAR NAL HNAL 124.807 3.00 +OSV CAW NAM CAS 106.164 1.50 +OSV CBA OAN CAP 118.427 3.00 +OSV F1 CAO CAH 120.040 3.00 +OSV F1 CAO CAI 119.932 3.00 +OSV CAH CAO CAI 120.028 3.00 +OSV CAF CAP CAJ 121.471 1.50 +OSV CAF CAP OAN 118.448 3.00 +OSV CAJ CAP OAN 120.080 3.00 +OSV OAC CAQ NAL 125.440 1.78 +OSV OAC CAQ CAX 126.555 3.00 +OSV NAL CAQ CAX 108.005 1.53 +OSV OAD CAR NAL 124.796 2.19 +OSV OAD CAR CAY 127.650 1.66 +OSV NAL CAR CAY 107.554 1.50 +OSV CAG CAS NAM 129.874 1.50 +OSV CAG CAS CAT 120.538 1.50 +OSV NAM CAS CAT 109.588 1.50 +OSV CAJ CAT CAS 119.906 1.50 +OSV CAJ CAT CAZ 133.374 3.00 +OSV CAS CAT CAZ 106.720 3.00 +OSV CAI CAU CAX 120.298 3.00 +OSV CAI CAU CAV 119.193 1.50 +OSV CAX CAU CAV 120.509 3.00 +OSV NAK CAV CAU 120.393 3.00 +OSV NAK CAV CAW 119.194 3.00 +OSV CAU CAV CAW 120.413 1.50 +OSV NAM CAW CAV 126.762 3.00 +OSV NAM CAW CAZ 109.413 1.50 +OSV CAV CAW CAZ 123.824 3.00 +OSV CAQ CAX CAU 111.197 3.00 +OSV CAQ CAX CAY 101.524 2.90 +OSV CAQ CAX HAX 109.156 3.00 +OSV CAU CAX CAY 109.139 3.00 +OSV CAU CAX HAX 108.592 2.92 +OSV CAY CAX HAX 110.284 3.00 +OSV CAR CAY CAX 109.413 3.00 +OSV CAR CAY CAZ 133.907 3.00 +OSV CAX CAY CAZ 116.679 1.50 +OSV CAT CAZ CAW 108.115 3.00 +OSV CAT CAZ CAY 130.426 3.00 +OSV CAW CAZ CAY 121.458 3.00 +OSV CAA CBA CAB 112.527 1.50 +OSV CAA CBA OAN 107.837 3.00 +OSV CAA CBA HBA 109.532 1.50 +OSV CAB CBA OAN 107.837 3.00 +OSV CAB CBA HBA 109.532 1.50 +OSV OAN CBA HBA 109.510 1.50 +OSV N RU NAM 87.224 4.469 +OSV N RU S16 92.28 2.778 +OSV N RU S17 176.53 1.74 +OSV N RU S18 92.28 2.778 +OSV N RU NAK 87.224 4.469 +OSV NAM RU S16 92.28 2.778 +OSV NAM RU S17 92.28 2.778 +OSV NAM RU S18 176.53 1.74 +OSV NAM RU NAK 87.224 4.469 +OSV S16 RU S17 88.253 0.52 +OSV S16 RU S18 88.253 0.52 +OSV S16 RU NAK 176.53 1.74 +OSV S17 RU S18 88.253 0.52 +OSV S17 RU NAK 92.28 2.778 +OSV S18 RU NAK 92.28 2.778 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OSV sp3_sp3_65 HAA CAA CBA CAB -60.000 10.0 3 +OSV sp3_sp3_73 HAB CAB CBA CAA 180.000 10.0 3 +OSV const_65 CAP CAF CAG CAS 0.000 0.0 1 +OSV const_68 HAF CAF CAG HAG 0.000 0.0 1 +OSV const_sp2_sp2_1 CAG CAF CAP CAJ 0.000 0.0 1 +OSV const_sp2_sp2_4 HAF CAF CAP OAN 0.000 0.0 1 +OSV const_17 CAF CAG CAS CAT 0.000 0.0 1 +OSV const_20 HAG CAG CAS NAM 0.000 0.0 1 +OSV sp2_sp2_69 CAO CAH NAK CAV 0.000 5.0 1 +OSV sp2_sp2_21 NAK CAH CAO CAI 0.000 5.0 1 +OSV sp2_sp2_24 HAH CAH CAO F1 0.000 5.0 1 +OSV sp2_sp2_25 CAU CAI CAO CAH 0.000 5.0 1 +OSV sp2_sp2_28 HAI CAI CAO F1 0.000 5.0 1 +OSV sp2_sp2_29 CAO CAI CAU CAV 0.000 5.0 1 +OSV sp2_sp2_32 HAI CAI CAU CAX 0.000 5.0 1 +OSV const_sp2_sp2_5 CAT CAJ CAP CAF 0.000 0.0 1 +OSV const_sp2_sp2_8 HAJ CAJ CAP OAN 0.000 0.0 1 +OSV const_sp2_sp2_9 CAP CAJ CAT CAS 0.000 0.0 1 +OSV const_12 HAJ CAJ CAT CAZ 0.000 0.0 1 +OSV sp2_sp2_37 CAU CAV NAK CAH 0.000 5.0 1 +OSV sp2_sp2_39 CAX CAQ NAL CAR 0.000 5.0 1 +OSV sp2_sp2_42 OAC CAQ NAL HNAL 0.000 5.0 1 +OSV sp2_sp2_71 CAY CAR NAL CAQ 0.000 5.0 1 +OSV sp2_sp2_74 OAD CAR NAL HNAL 0.000 5.0 1 +OSV const_75 CAT CAS NAM CAW 0.000 0.0 1 +OSV const_47 CAZ CAW NAM CAS 0.000 0.0 1 +OSV sp2_sp2_77 CAF CAP OAN CBA 180.000 5.0 2 +OSV sp3_sp3_82 CAA CBA OAN CAP 180.000 20.0 3 +OSV sp2_sp3_5 OAC CAQ CAX CAU -60.000 20.0 6 +OSV sp2_sp2_43 NAL CAR CAY CAX 0.000 5.0 1 +OSV sp2_sp2_46 OAD CAR CAY CAZ 0.000 5.0 1 +OSV const_13 CAG CAS CAT CAJ 0.000 0.0 1 +OSV const_16 NAM CAS CAT CAZ 0.000 0.0 1 +OSV const_53 CAS CAT CAZ CAW 0.000 0.0 1 +OSV const_56 CAJ CAT CAZ CAY 0.000 0.0 1 +OSV sp2_sp2_33 CAI CAU CAV NAK 0.000 5.0 1 +OSV sp2_sp2_36 CAX CAU CAV CAW 0.000 5.0 1 +OSV sp2_sp3_17 CAI CAU CAX CAQ -60.000 20.0 6 +OSV sp2_sp2_61 CAU CAV CAW CAZ 0.000 5.0 1 +OSV sp2_sp2_64 NAK CAV CAW NAM 0.000 5.0 1 +OSV const_49 NAM CAW CAZ CAT 0.000 0.0 1 +OSV const_52 CAV CAW CAZ CAY 0.000 0.0 1 +OSV sp2_sp3_7 CAR CAY CAX CAQ 0.000 20.0 6 +OSV sp2_sp2_57 CAX CAY CAZ CAW 0.000 5.0 1 +OSV sp2_sp2_60 CAR CAY CAZ CAT 0.000 5.0 1 +OSV sp3_sp3_1 S16 C6 C7 S17 180.000 10.0 3 +OSV sp3_sp3_11 C7 C6 S16 C11 -60.000 10.0 3 +OSV sp3_sp3_17 C6 C7 S17 C8 -60.000 10.0 3 +OSV sp3_sp3_22 C9 C8 S17 C7 180.000 10.0 3 +OSV sp3_sp3_28 S17 C8 C9 S18 180.000 10.0 3 +OSV sp3_sp3_38 C8 C9 S18 C10 -60.000 10.0 3 +OSV sp3_sp3_43 C11 C10 S18 C9 180.000 10.0 3 +OSV sp3_sp3_49 S18 C10 C11 S16 180.000 10.0 3 +OSV sp3_sp3_58 C10 C11 S16 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OSV chir_1 CAX CAQ CAY CAU positive +OSV chir_2 CBA OAN CAA CAB both +OSV chir_3 S16 C6 C11 HS16 both +OSV chir_4 S17 C7 C8 HS17 both +OSV chir_5 S18 C9 C10 HS18 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OSV plan-1 CAF 0.020 +OSV plan-1 CAG 0.020 +OSV plan-1 CAJ 0.020 +OSV plan-1 CAP 0.020 +OSV plan-1 CAS 0.020 +OSV plan-1 CAT 0.020 +OSV plan-1 CAZ 0.020 +OSV plan-1 HAF 0.020 +OSV plan-1 HAG 0.020 +OSV plan-1 HAJ 0.020 +OSV plan-1 NAM 0.020 +OSV plan-1 OAN 0.020 +OSV plan-2 CAG 0.020 +OSV plan-2 CAJ 0.020 +OSV plan-2 CAS 0.020 +OSV plan-2 CAT 0.020 +OSV plan-2 CAV 0.020 +OSV plan-2 CAW 0.020 +OSV plan-2 CAY 0.020 +OSV plan-2 CAZ 0.020 +OSV plan-2 NAM 0.020 +OSV plan-3 CAH 0.020 +OSV plan-3 CAO 0.020 +OSV plan-3 HAH 0.020 +OSV plan-3 NAK 0.020 +OSV plan-4 CAI 0.020 +OSV plan-4 CAO 0.020 +OSV plan-4 CAU 0.020 +OSV plan-4 HAI 0.020 +OSV plan-5 CAQ 0.020 +OSV plan-5 CAR 0.020 +OSV plan-5 HNAL 0.020 +OSV plan-5 NAL 0.020 +OSV plan-6 CAH 0.020 +OSV plan-6 CAI 0.020 +OSV plan-6 CAO 0.020 +OSV plan-6 F1 0.020 +OSV plan-7 CAQ 0.020 +OSV plan-7 CAX 0.020 +OSV plan-7 NAL 0.020 +OSV plan-7 OAC 0.020 +OSV plan-8 CAR 0.020 +OSV plan-8 CAY 0.020 +OSV plan-8 NAL 0.020 +OSV plan-8 OAD 0.020 +OSV plan-9 CAI 0.020 +OSV plan-9 CAU 0.020 +OSV plan-9 CAV 0.020 +OSV plan-9 CAX 0.020 +OSV plan-10 CAU 0.020 +OSV plan-10 CAV 0.020 +OSV plan-10 CAW 0.020 +OSV plan-10 NAK 0.020 +OSV plan-11 CAR 0.020 +OSV plan-11 CAX 0.020 +OSV plan-11 CAY 0.020 +OSV plan-11 CAZ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OSV ring-1 CAF YES +OSV ring-1 CAG YES +OSV ring-1 CAJ YES +OSV ring-1 CAP YES +OSV ring-1 CAS YES +OSV ring-1 CAT YES +OSV ring-2 CAH NO +OSV ring-2 CAI NO +OSV ring-2 NAK NO +OSV ring-2 CAO NO +OSV ring-2 CAU NO +OSV ring-2 CAV NO +OSV ring-3 NAL NO +OSV ring-3 CAQ NO +OSV ring-3 CAR NO +OSV ring-3 CAX NO +OSV ring-3 CAY NO +OSV ring-4 NAM YES +OSV ring-4 CAS YES +OSV ring-4 CAT YES +OSV ring-4 CAW YES +OSV ring-4 CAZ YES +OSV ring-5 CAU NO +OSV ring-5 CAV NO +OSV ring-5 CAW NO +OSV ring-5 CAX NO +OSV ring-5 CAY NO +OSV ring-5 CAZ NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OSV acedrg 290 "dictionary generator" +OSV acedrg_database 12 "data source" +OSV rdkit 2019.09.1 "Chemoinformatics tool" +OSV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OSV servalcat 0.4.62 'optimization tool' diff --git a/o/OT1.cif b/o/OT1.cif new file mode 100644 index 0000000000..6adf5db1a1 --- /dev/null +++ b/o/OT1.cif @@ -0,0 +1,421 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OT1 OT1 . NON-POLYMER 47 22 . + +data_comp_OT1 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OT1 IR IR IR IR 3.00 0.329 26.035 34.313 +OT1 C1 C1 C CR5 -1 0.488 27.445 32.763 +OT1 C2 C2 C CH3 0 -0.562 26.057 31.839 +OT1 C3 C3 C CH3 0 0.787 28.940 33.965 +OT1 C4 C4 C CR56 0 2.491 28.037 31.928 +OT1 C5 C5 C CR56 0 1.997 26.984 31.159 +OT1 C6 C6 C CR16 0 2.735 26.448 30.113 +OT1 C7 C7 C CR16 0 3.974 27.001 29.874 +OT1 C8 C8 C CR16 0 4.466 28.048 30.641 +OT1 C9 C9 C CR16 0 3.742 28.587 31.681 +OT1 C10 C10 C CR5 -1 2.177 25.707 35.084 +OT1 C11 C11 C CH3 0 3.449 26.495 34.922 +OT1 C12 C12 C CR5 0 1.738 24.590 34.294 +OT1 C13 C13 C CH3 0 2.419 23.985 33.096 +OT1 C14 C14 C CR5 0 0.506 24.110 34.858 +OT1 C15 C15 C CH3 0 -0.349 22.972 34.369 +OT1 C16 C16 C CR5 0 0.183 24.929 35.989 +OT1 C17 C17 C CH3 0 -1.039 24.722 36.845 +OT1 C18 C18 C CR5 0 1.219 25.913 36.133 +OT1 C19 C19 C CH3 0 1.312 26.950 37.221 +OT1 N1 N1 N NR5 0 0.760 26.645 31.622 +OT1 N2 N2 N NR5 1 1.563 28.355 32.874 +OT1 CL1 CL1 CL CL -1 -1.768 27.119 34.910 +OT1 H1 H1 H H 0 -0.897 25.800 30.967 +OT1 H2 H2 H H 0 -1.218 26.664 32.218 +OT1 H3 H3 H H 0 -0.503 25.245 32.362 +OT1 H4 H4 H H 0 1.216 29.778 34.195 +OT1 H5 H5 H H 0 0.799 28.392 34.758 +OT1 H6 H6 H H 0 -0.127 29.158 33.709 +OT1 H7 H7 H H 0 2.406 25.738 29.590 +OT1 H8 H8 H H 0 4.500 26.660 29.173 +OT1 H9 H9 H H 0 5.317 28.399 30.446 +OT1 H10 H10 H H 0 4.079 29.297 32.198 +OT1 H11 H11 H H 0 3.278 27.437 35.080 +OT1 H12 H12 H H 0 3.797 26.390 34.023 +OT1 H13 H13 H H 0 4.110 26.180 35.560 +OT1 H14 H14 H H 0 2.427 23.017 33.178 +OT1 H15 H15 H H 0 3.334 24.300 33.032 +OT1 H16 H16 H H 0 1.939 24.231 32.289 +OT1 H17 H17 H H 0 -0.482 22.330 35.086 +OT1 H18 H18 H H 0 0.075 22.524 33.622 +OT1 H19 H19 H H 0 -1.212 23.314 34.084 +OT1 H20 H20 H H 0 -1.196 25.499 37.403 +OT1 H21 H21 H H 0 -0.910 23.943 37.411 +OT1 H22 H22 H H 0 -1.819 24.582 36.284 +OT1 H23 H23 H H 0 0.427 27.165 37.555 +OT1 H24 H24 H H 0 1.715 27.762 36.874 +OT1 H25 H25 H H 0 1.855 26.609 37.950 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OT1 C1 C[5a](N[5a]C[5a,6a]C)2{2|C<3>} +OT1 C2 C(N[5a]C[5a,6a]C[5a])(H)3 +OT1 C3 C(N[5a]C[5a,6a]C[5a])(H)3 +OT1 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>} +OT1 C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>} +OT1 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +OT1 C7 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +OT1 C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +OT1 C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +OT1 C10 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C11 C(C[5a]C[5a]2)(H)3 +OT1 C12 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C13 C(C[5a]C[5a]2)(H)3 +OT1 C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C15 C(C[5a]C[5a]2)(H)3 +OT1 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C17 C(C[5a]C[5a]2)(H)3 +OT1 C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +OT1 C19 C(C[5a]C[5a]2)(H)3 +OT1 N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>} +OT1 N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>} +OT1 CL1 Cl +OT1 H1 H(CN[5a]HH) +OT1 H2 H(CN[5a]HH) +OT1 H3 H(CN[5a]HH) +OT1 H4 H(CN[5a]HH) +OT1 H5 H(CN[5a]HH) +OT1 H6 H(CN[5a]HH) +OT1 H7 H(C[6a]C[5a,6a]C[6a]) +OT1 H8 H(C[6a]C[6a]2) +OT1 H9 H(C[6a]C[6a]2) +OT1 H10 H(C[6a]C[5a,6a]C[6a]) +OT1 H11 H(CC[5a]HH) +OT1 H12 H(CC[5a]HH) +OT1 H13 H(CC[5a]HH) +OT1 H14 H(CC[5a]HH) +OT1 H15 H(CC[5a]HH) +OT1 H16 H(CC[5a]HH) +OT1 H17 H(CC[5a]HH) +OT1 H18 H(CC[5a]HH) +OT1 H19 H(CC[5a]HH) +OT1 H20 H(CC[5a]HH) +OT1 H21 H(CC[5a]HH) +OT1 H22 H(CC[5a]HH) +OT1 H23 H(CC[5a]HH) +OT1 H24 H(CC[5a]HH) +OT1 H25 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OT1 C1 IR SING n 2.02 0.02 2.02 0.02 +OT1 C10 IR SING n 2.02 0.02 2.02 0.02 +OT1 C12 IR SING n 2.02 0.02 2.02 0.02 +OT1 C14 IR SING n 2.02 0.02 2.02 0.02 +OT1 C16 IR SING n 2.02 0.02 2.02 0.02 +OT1 C18 IR SING n 2.02 0.02 2.02 0.02 +OT1 IR CL1 SING n 2.41 0.02 2.41 0.02 +OT1 C1 N1 SINGLE y 1.361 0.0200 1.361 0.0200 +OT1 C1 N2 DOUBLE y 1.361 0.0200 1.361 0.0200 +OT1 C2 N1 SINGLE n 1.455 0.0100 1.455 0.0100 +OT1 C3 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +OT1 C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +OT1 C4 C9 SINGLE y 1.388 0.0100 1.388 0.0100 +OT1 C4 N2 SINGLE y 1.364 0.0100 1.364 0.0100 +OT1 C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 +OT1 C5 N1 SINGLE y 1.364 0.0100 1.364 0.0100 +OT1 C6 C7 DOUBLE y 1.378 0.0115 1.378 0.0115 +OT1 C7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +OT1 C8 C9 DOUBLE y 1.378 0.0115 1.378 0.0115 +OT1 C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 +OT1 C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 +OT1 C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C12 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +OT1 C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C14 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +OT1 C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C16 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +OT1 C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +OT1 C2 H1 SINGLE n 1.092 0.0100 0.969 0.0168 +OT1 C2 H2 SINGLE n 1.092 0.0100 0.969 0.0168 +OT1 C2 H3 SINGLE n 1.092 0.0100 0.969 0.0168 +OT1 C3 H4 SINGLE n 1.092 0.0100 0.969 0.0168 +OT1 C3 H5 SINGLE n 1.092 0.0100 0.969 0.0168 +OT1 C3 H6 SINGLE n 1.092 0.0100 0.969 0.0168 +OT1 C6 H7 SINGLE n 1.085 0.0150 0.941 0.0169 +OT1 C7 H8 SINGLE n 1.085 0.0150 0.941 0.0176 +OT1 C8 H9 SINGLE n 1.085 0.0150 0.941 0.0176 +OT1 C9 H10 SINGLE n 1.085 0.0150 0.941 0.0169 +OT1 C11 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C11 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C11 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C13 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C13 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C13 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C15 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C15 H18 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C15 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C17 H20 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C17 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C17 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C19 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C19 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +OT1 C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OT1 N1 C1 N2 108.191 3.00 +OT1 N1 C2 H1 109.520 2.34 +OT1 N1 C2 H2 109.520 2.34 +OT1 N1 C2 H3 109.520 2.34 +OT1 H1 C2 H2 109.437 2.37 +OT1 H1 C2 H3 109.437 2.37 +OT1 H2 C2 H3 109.437 2.37 +OT1 N2 C3 H4 109.520 2.34 +OT1 N2 C3 H5 109.520 2.34 +OT1 N2 C3 H6 109.520 2.34 +OT1 H4 C3 H5 109.437 2.37 +OT1 H4 C3 H6 109.437 2.37 +OT1 H5 C3 H6 109.437 2.37 +OT1 C5 C4 C9 121.491 1.50 +OT1 C5 C4 N2 107.713 1.50 +OT1 C9 C4 N2 130.796 2.16 +OT1 C4 C5 C6 121.491 1.50 +OT1 C4 C5 N1 107.713 1.50 +OT1 C6 C5 N1 130.796 2.16 +OT1 C5 C6 C7 116.822 1.50 +OT1 C5 C6 H7 121.698 1.50 +OT1 C7 C6 H7 121.480 1.50 +OT1 C6 C7 C8 121.686 1.50 +OT1 C6 C7 H8 119.098 1.50 +OT1 C8 C7 H8 119.216 1.50 +OT1 C7 C8 C9 121.686 1.50 +OT1 C7 C8 H9 119.216 1.50 +OT1 C9 C8 H9 119.098 1.50 +OT1 C4 C9 C8 116.822 1.50 +OT1 C4 C9 H10 121.698 1.50 +OT1 C8 C9 H10 121.480 1.50 +OT1 C11 C10 C12 126.000 3.00 +OT1 C11 C10 C18 126.000 3.00 +OT1 C12 C10 C18 108.000 1.50 +OT1 C10 C11 H11 109.590 1.50 +OT1 C10 C11 H12 109.590 1.50 +OT1 C10 C11 H13 109.590 1.50 +OT1 H11 C11 H12 109.322 1.87 +OT1 H11 C11 H13 109.322 1.87 +OT1 H12 C11 H13 109.322 1.87 +OT1 C10 C12 C13 126.000 3.00 +OT1 C10 C12 C14 108.000 1.50 +OT1 C13 C12 C14 126.000 3.00 +OT1 C12 C13 H14 109.590 1.50 +OT1 C12 C13 H15 109.590 1.50 +OT1 C12 C13 H16 109.590 1.50 +OT1 H14 C13 H15 109.322 1.87 +OT1 H14 C13 H16 109.322 1.87 +OT1 H15 C13 H16 109.322 1.87 +OT1 C12 C14 C15 126.000 3.00 +OT1 C12 C14 C16 108.000 1.50 +OT1 C15 C14 C16 126.000 3.00 +OT1 C14 C15 H17 109.590 1.50 +OT1 C14 C15 H18 109.590 1.50 +OT1 C14 C15 H19 109.590 1.50 +OT1 H17 C15 H18 109.322 1.87 +OT1 H17 C15 H19 109.322 1.87 +OT1 H18 C15 H19 109.322 1.87 +OT1 C14 C16 C17 126.000 3.00 +OT1 C14 C16 C18 108.000 1.50 +OT1 C17 C16 C18 126.000 3.00 +OT1 C16 C17 H20 109.590 1.50 +OT1 C16 C17 H21 109.590 1.50 +OT1 C16 C17 H22 109.590 1.50 +OT1 H20 C17 H21 109.322 1.87 +OT1 H20 C17 H22 109.322 1.87 +OT1 H21 C17 H22 109.322 1.87 +OT1 C10 C18 C16 108.000 1.50 +OT1 C10 C18 C19 126.000 3.00 +OT1 C16 C18 C19 126.000 3.00 +OT1 C18 C19 H23 109.590 1.50 +OT1 C18 C19 H24 109.590 1.50 +OT1 C18 C19 H25 109.590 1.50 +OT1 H23 C19 H24 109.322 1.87 +OT1 H23 C19 H25 109.322 1.87 +OT1 H24 C19 H25 109.322 1.87 +OT1 C1 N1 C2 61.575 3.00 +OT1 C1 N1 C5 108.191 3.00 +OT1 C2 N1 C5 190.234 1.55 +OT1 C1 N2 C3 61.575 3.00 +OT1 C1 N2 C4 108.191 3.00 +OT1 C3 N2 C4 190.234 1.55 +OT1 C14 IR C10 84.52 5.0 +OT1 C14 IR C12 49.116 5.0 +OT1 C14 IR C16 49.119 5.0 +OT1 C14 IR C18 84.521 5.0 +OT1 C14 IR CL1 123.523 5.0 +OT1 C14 IR C1 154.756 5.0 +OT1 C10 IR C12 49.119 5.0 +OT1 C10 IR C16 84.52 5.0 +OT1 C10 IR C18 49.119 5.0 +OT1 C10 IR CL1 138.591 5.0 +OT1 C10 IR C1 90.0 5.0 +OT1 C12 IR C16 84.521 5.0 +OT1 C12 IR C18 84.523 5.0 +OT1 C12 IR CL1 171.521 5.0 +OT1 C12 IR C1 110.212 5.0 +OT1 C16 IR C18 49.116 5.0 +OT1 C16 IR CL1 92.478 5.0 +OT1 C16 IR C1 154.756 5.0 +OT1 C18 IR CL1 99.522 5.0 +OT1 C18 IR C1 110.212 5.0 +OT1 CL1 IR C1 75.522 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OT1 const_17 N2 C1 N1 C5 0.000 0.0 1 +OT1 const_47 N1 C1 N2 C4 0.000 0.0 1 +OT1 sp2_sp3_19 C10 C12 C13 H14 150.000 20.0 6 +OT1 const_sp2_sp2_5 C10 C12 C14 C16 0.000 0.0 1 +OT1 const_sp2_sp2_8 C13 C12 C14 C15 0.000 0.0 1 +OT1 sp2_sp3_25 C12 C14 C15 H17 150.000 20.0 6 +OT1 const_sp2_sp2_9 C12 C14 C16 C18 0.000 0.0 1 +OT1 const_12 C15 C14 C16 C17 0.000 0.0 1 +OT1 sp2_sp3_31 C14 C16 C17 H20 150.000 20.0 6 +OT1 const_13 C14 C16 C18 C10 0.000 0.0 1 +OT1 const_16 C17 C16 C18 C19 0.000 0.0 1 +OT1 sp2_sp3_37 C10 C18 C19 H23 150.000 20.0 6 +OT1 sp2_sp3_1 C1 N1 C2 H1 150.000 20.0 6 +OT1 sp2_sp3_7 C1 N2 C3 H4 150.000 20.0 6 +OT1 const_27 C5 C4 N2 C1 0.000 0.0 1 +OT1 const_30 C9 C4 N2 C3 0.000 0.0 1 +OT1 const_23 C9 C4 C5 C6 0.000 0.0 1 +OT1 const_26 N2 C4 C5 N1 0.000 0.0 1 +OT1 const_49 C5 C4 C9 C8 0.000 0.0 1 +OT1 const_52 N2 C4 C9 H10 0.000 0.0 1 +OT1 const_19 C4 C5 N1 C1 0.000 0.0 1 +OT1 const_22 C6 C5 N1 C2 0.000 0.0 1 +OT1 const_31 C4 C5 C6 C7 0.000 0.0 1 +OT1 const_34 N1 C5 C6 H7 0.000 0.0 1 +OT1 const_35 C5 C6 C7 C8 0.000 0.0 1 +OT1 const_38 H7 C6 C7 H8 0.000 0.0 1 +OT1 const_39 C6 C7 C8 C9 0.000 0.0 1 +OT1 const_42 H8 C7 C8 H9 0.000 0.0 1 +OT1 const_43 C7 C8 C9 C4 0.000 0.0 1 +OT1 const_46 H9 C8 C9 H10 0.000 0.0 1 +OT1 sp2_sp3_13 C12 C10 C11 H11 150.000 20.0 6 +OT1 const_sp2_sp2_1 C18 C10 C12 C14 0.000 0.0 1 +OT1 const_sp2_sp2_4 C11 C10 C12 C13 0.000 0.0 1 +OT1 const_53 C12 C10 C18 C16 0.000 0.0 1 +OT1 const_56 C11 C10 C18 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OT1 plan-1 C1 0.020 +OT1 plan-1 C2 0.020 +OT1 plan-1 C3 0.020 +OT1 plan-1 C4 0.020 +OT1 plan-1 C5 0.020 +OT1 plan-1 C6 0.020 +OT1 plan-1 C9 0.020 +OT1 plan-1 N1 0.020 +OT1 plan-1 N2 0.020 +OT1 plan-2 C10 0.020 +OT1 plan-2 C11 0.020 +OT1 plan-2 C12 0.020 +OT1 plan-2 C13 0.020 +OT1 plan-2 C14 0.020 +OT1 plan-2 C15 0.020 +OT1 plan-2 C16 0.020 +OT1 plan-2 C17 0.020 +OT1 plan-2 C18 0.020 +OT1 plan-2 C19 0.020 +OT1 plan-3 C4 0.020 +OT1 plan-3 C5 0.020 +OT1 plan-3 C6 0.020 +OT1 plan-3 C7 0.020 +OT1 plan-3 C8 0.020 +OT1 plan-3 C9 0.020 +OT1 plan-3 H10 0.020 +OT1 plan-3 H7 0.020 +OT1 plan-3 H8 0.020 +OT1 plan-3 H9 0.020 +OT1 plan-3 N1 0.020 +OT1 plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OT1 ring-1 C1 YES +OT1 ring-1 C4 YES +OT1 ring-1 C5 YES +OT1 ring-1 N1 YES +OT1 ring-1 N2 YES +OT1 ring-2 C10 YES +OT1 ring-2 C12 YES +OT1 ring-2 C14 YES +OT1 ring-2 C16 YES +OT1 ring-2 C18 YES +OT1 ring-3 C4 YES +OT1 ring-3 C5 YES +OT1 ring-3 C6 YES +OT1 ring-3 C7 YES +OT1 ring-3 C8 YES +OT1 ring-3 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OT1 acedrg 290 "dictionary generator" +OT1 acedrg_database 12 "data source" +OT1 rdkit 2019.09.1 "Chemoinformatics tool" +OT1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +OT1 servalcat 0.4.62 'optimization tool' diff --git a/p/P4J.cif b/p/P4J.cif new file mode 100644 index 0000000000..e97854e890 --- /dev/null +++ b/p/P4J.cif @@ -0,0 +1,353 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +P4J P4J . NON-POLYMER 41 32 . + +data_comp_P4J + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +P4J V01 V01 V V 7.00 -9.094 52.014 -33.029 +P4J V02 V02 V V 7.00 -4.020 51.227 -28.988 +P4J V03 V03 V V 8.00 -5.756 53.128 -27.345 +P4J V04 V04 V V 8.00 -5.653 51.680 -24.646 +P4J V05 V05 V V 7.00 -0.929 51.081 -32.477 +P4J V06 V06 V V 8.00 -10.992 53.458 -31.551 +P4J C01 C01 C CH1 0 -4.426 50.053 -33.542 +P4J C02 C02 C CH1 0 -3.517 50.948 -32.703 +P4J C03 C03 C CH1 0 -4.410 51.369 -31.549 +P4J C04 C04 C CR15 0 -4.734 51.220 -35.771 +P4J C05 C05 C CH1 0 -5.816 51.447 -32.209 +P4J C06 C06 C CR15 0 -4.333 50.929 -37.035 +P4J C07 C07 C CH2 0 -7.079 51.287 -31.430 +P4J C08 C08 C CR15 0 -3.594 49.348 -35.807 +P4J N02 N02 N NRD5 0 -3.620 49.760 -37.056 +P4J N03 N03 N NR5 0 -4.259 50.203 -34.978 +P4J O01 O01 O OC -1 -2.339 50.244 -32.317 +P4J O02 O02 O OC -1 -4.365 50.504 -30.428 +P4J O03 O03 O O2 0 -5.750 50.386 -33.189 +P4J O04 O04 O OC -1 -8.037 52.297 -31.795 +P4J O05 O05 O O -2 -8.317 52.115 -34.461 +P4J O06 O06 O O -2 -9.777 50.535 -32.885 +P4J O07 O07 O O -2 -10.269 53.143 -32.980 +P4J O08 O08 O O -2 -2.530 51.899 -29.040 +P4J O09 O09 O O -2 -4.052 50.101 -27.809 +P4J O10 O10 O O -2 -5.130 52.381 -28.652 +P4J O11 O11 O O -2 -4.690 54.225 -26.783 +P4J O12 O12 O O -2 -7.142 53.880 -27.761 +P4J O13 O13 O O -2 -6.064 52.025 -26.185 +P4J O14 O14 O O -2 -4.450 52.671 -24.169 +P4J O15 O15 O O -2 -6.946 51.891 -23.677 +P4J O16 O16 O O -2 -5.150 50.132 -24.552 +P4J O17 O17 O O -2 -0.669 51.442 -34.050 +P4J O18 O18 O O -2 0.300 50.159 -31.934 +P4J O19 O19 O O -2 -0.985 52.462 -31.600 +P4J O20 O20 O O -2 -12.576 53.752 -31.798 +P4J O21 O21 O O -2 -10.827 52.173 -30.561 +P4J O22 O22 O O -2 -10.298 54.763 -30.866 +P4J H1 H1 H H 0 -4.258 49.114 -33.302 +P4J H2 H2 H H 0 -3.221 51.726 -33.221 +P4J H3 H3 H H 0 -4.134 52.235 -31.188 +P4J H9 H9 H H 0 -5.240 51.971 -35.484 +P4J H4 H4 H H 0 -5.890 52.315 -32.682 +P4J H5 H5 H H 0 -4.519 51.458 -37.788 +P4J H6 H6 H H 0 -6.891 51.375 -30.462 +P4J H7 H7 H H 0 -7.463 50.390 -31.596 +P4J H8 H8 H H 0 -3.167 48.558 -35.516 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P4J C01 C[5](N[5a]C[5a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,4|H<1>} +P4J C02 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +P4J C03 C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +P4J C04 C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|O<2>,2|H<1>} +P4J C05 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +P4J C06 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +P4J C07 C(C[5]C[5]O[5]H)(H)2(O) +P4J C08 C[5a](N[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>} +P4J N02 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>} +P4J N03 N[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|O<1>,2|C<4>,2|H<1>} +P4J O01 O(C[5]C[5]2H) +P4J O02 O(C[5]C[5]2H) +P4J O03 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +P4J O04 O(CC[5]HH) +P4J O05 O +P4J O06 O +P4J O07 O +P4J O08 O +P4J O09 O +P4J O10 O +P4J O11 O +P4J O12 O +P4J O13 O +P4J O14 O +P4J O15 O +P4J O16 O +P4J O17 O +P4J O18 O +P4J O19 O +P4J O20 O +P4J O21 O +P4J O22 O +P4J H1 H(C[5]N[5a]C[5]O[5]) +P4J H2 H(C[5]C[5]2O) +P4J H3 H(C[5]C[5]2O) +P4J H9 H(C[5a]C[5a]N[5a]) +P4J H4 H(C[5]C[5]O[5]C) +P4J H5 H(C[5a]C[5a]N[5a]) +P4J H6 H(CC[5]HO) +P4J H7 H(CC[5]HO) +P4J H8 H(C[5a]N[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +P4J O05 V01 SING n 1.63 0.04 1.63 0.04 +P4J O17 V05 SING n 1.63 0.04 1.63 0.04 +P4J O06 V01 SING n 1.63 0.04 1.63 0.04 +P4J V01 O07 SING n 1.63 0.04 1.63 0.04 +P4J V01 O04 SING n 1.63 0.04 1.63 0.04 +P4J O18 V05 SING n 1.63 0.04 1.63 0.04 +P4J V05 O01 SING n 1.63 0.04 1.63 0.04 +P4J V05 O19 SING n 1.63 0.04 1.63 0.04 +P4J O07 V06 SING n 1.63 0.04 1.63 0.04 +P4J O20 V06 SING n 1.63 0.04 1.63 0.04 +P4J V06 O22 SING n 1.63 0.04 1.63 0.04 +P4J V06 O21 SING n 1.63 0.04 1.63 0.04 +P4J O02 V02 SING n 1.63 0.04 1.63 0.04 +P4J O08 V02 SING n 1.63 0.04 1.63 0.04 +P4J V02 O09 SING n 1.63 0.04 1.63 0.04 +P4J V02 O10 SING n 1.63 0.04 1.63 0.04 +P4J O12 V03 SING n 1.63 0.04 1.63 0.04 +P4J O10 V03 SING n 1.63 0.04 1.63 0.04 +P4J V03 O11 SING n 1.63 0.04 1.63 0.04 +P4J V03 O13 SING n 1.63 0.04 1.63 0.04 +P4J O13 V04 SING n 1.63 0.04 1.63 0.04 +P4J O16 V04 SING n 1.63 0.04 1.63 0.04 +P4J O14 V04 SING n 1.63 0.04 1.63 0.04 +P4J V04 O15 SING n 1.63 0.04 1.63 0.04 +P4J C06 N02 SINGLE y 1.369 0.0200 1.369 0.0200 +P4J C04 C06 DOUBLE y 1.359 0.0100 1.359 0.0100 +P4J C08 N02 DOUBLE y 1.314 0.0100 1.314 0.0100 +P4J C04 N03 SINGLE y 1.374 0.0100 1.374 0.0100 +P4J C08 N03 SINGLE y 1.363 0.0100 1.363 0.0100 +P4J C01 N03 SINGLE n 1.451 0.0100 1.451 0.0100 +P4J C01 O03 SINGLE n 1.409 0.0100 1.409 0.0100 +P4J C05 O03 SINGLE n 1.443 0.0158 1.443 0.0158 +P4J C01 C02 SINGLE n 1.524 0.0134 1.524 0.0134 +P4J C02 O01 SINGLE n 1.422 0.0198 1.422 0.0198 +P4J C02 C03 SINGLE n 1.513 0.0200 1.513 0.0200 +P4J C05 C07 SINGLE n 1.469 0.0200 1.469 0.0200 +P4J C03 C05 SINGLE n 1.540 0.0200 1.540 0.0200 +P4J C07 O04 SINGLE n 1.432 0.0200 1.432 0.0200 +P4J C03 O02 SINGLE n 1.408 0.0188 1.408 0.0188 +P4J C01 H1 SINGLE n 1.092 0.0100 0.983 0.0100 +P4J C02 H2 SINGLE n 1.092 0.0100 0.980 0.0173 +P4J C03 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +P4J C04 H9 SINGLE n 1.085 0.0150 0.950 0.0100 +P4J C05 H4 SINGLE n 1.092 0.0100 0.988 0.0200 +P4J C06 H5 SINGLE n 1.085 0.0150 0.939 0.0195 +P4J C07 H6 SINGLE n 1.092 0.0100 0.990 0.0173 +P4J C07 H7 SINGLE n 1.092 0.0100 0.990 0.0173 +P4J C08 H8 SINGLE n 1.085 0.0150 0.944 0.0105 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +P4J V01 O04 C07 109.47 5.0 +P4J V05 O01 C02 109.47 5.0 +P4J V02 O02 C03 109.47 5.0 +P4J N03 C01 O03 109.196 2.19 +P4J N03 C01 C02 114.548 1.50 +P4J N03 C01 H1 109.029 1.50 +P4J O03 C01 C02 106.024 1.54 +P4J O03 C01 H1 109.401 1.50 +P4J C02 C01 H1 109.650 2.07 +P4J C01 C02 O01 110.739 3.00 +P4J C01 C02 C03 103.028 3.00 +P4J C01 C02 H2 111.026 1.50 +P4J O01 C02 C03 114.793 3.00 +P4J O01 C02 H2 108.146 3.00 +P4J C03 C02 H2 112.221 3.00 +P4J C02 C03 C05 103.037 1.50 +P4J C02 C03 O02 114.793 3.00 +P4J C02 C03 H3 112.221 3.00 +P4J C05 C03 O02 111.404 2.24 +P4J C05 C03 H3 112.803 3.00 +P4J O02 C03 H3 104.869 3.00 +P4J C06 C04 N03 106.542 1.50 +P4J C06 C04 H9 127.159 1.50 +P4J N03 C04 H9 126.299 1.50 +P4J O03 C05 C07 108.082 2.25 +P4J O03 C05 C03 103.894 3.00 +P4J O03 C05 H4 109.120 1.50 +P4J C07 C05 C03 118.590 3.00 +P4J C07 C05 H4 107.403 3.00 +P4J C03 C05 H4 108.724 1.50 +P4J N02 C06 C04 110.833 1.50 +P4J N02 C06 H5 124.629 2.79 +P4J C04 C06 H5 124.538 1.50 +P4J C05 C07 O04 108.867 3.00 +P4J C05 C07 H6 109.558 1.87 +P4J C05 C07 H7 109.558 1.87 +P4J O04 C07 H6 109.869 2.54 +P4J O04 C07 H7 109.869 2.54 +P4J H6 C07 H7 108.900 1.50 +P4J N02 C08 N03 111.279 1.50 +P4J N02 C08 H8 124.572 1.50 +P4J N03 C08 H8 124.150 1.50 +P4J C06 N02 C08 104.654 1.50 +P4J C04 N03 C08 106.692 1.50 +P4J C04 N03 C01 126.272 3.00 +P4J C08 N03 C01 127.035 3.00 +P4J C01 O03 C05 109.526 3.00 +P4J O04 V01 O06 109.435 2.647 +P4J O04 V01 O05 109.435 2.647 +P4J O04 V01 O07 109.435 2.647 +P4J O06 V01 O05 109.435 2.647 +P4J O06 V01 O07 109.435 2.647 +P4J O05 V01 O07 109.435 2.647 +P4J O02 V02 O09 109.435 2.647 +P4J O02 V02 O08 109.435 2.647 +P4J O02 V02 O10 109.435 2.647 +P4J O09 V02 O08 109.435 2.647 +P4J O09 V02 O10 109.435 2.647 +P4J O08 V02 O10 109.435 2.647 +P4J O13 V03 O10 109.435 2.647 +P4J O13 V03 O11 109.435 2.647 +P4J O13 V03 O12 109.435 2.647 +P4J O10 V03 O11 109.435 2.647 +P4J O10 V03 O12 109.435 2.647 +P4J O11 V03 O12 109.435 2.647 +P4J O16 V04 O13 109.435 2.647 +P4J O16 V04 O15 109.435 2.647 +P4J O16 V04 O14 109.435 2.647 +P4J O13 V04 O15 109.435 2.647 +P4J O13 V04 O14 109.435 2.647 +P4J O15 V04 O14 109.435 2.647 +P4J O01 V05 O18 109.435 2.647 +P4J O01 V05 O17 109.435 2.647 +P4J O01 V05 O19 109.435 2.647 +P4J O18 V05 O17 109.435 2.647 +P4J O18 V05 O19 109.435 2.647 +P4J O17 V05 O19 109.435 2.647 +P4J O20 V06 O07 109.435 2.647 +P4J O20 V06 O22 109.435 2.647 +P4J O20 V06 O21 109.435 2.647 +P4J O07 V06 O22 109.435 2.647 +P4J O07 V06 O21 109.435 2.647 +P4J O22 V06 O21 109.435 2.647 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +P4J sp3_sp3_29 N03 C01 C02 O01 180.000 10.0 3 +P4J sp3_sp3_2 N03 C01 O03 C05 -60.000 10.0 3 +P4J sp2_sp3_1 C04 N03 C01 O03 150.000 20.0 6 +P4J sp3_sp3_20 O01 C02 C03 O02 -60.000 10.0 3 +P4J sp3_sp3_11 O02 C03 C05 C07 60.000 10.0 3 +P4J const_sp2_sp2_1 N03 C04 C06 N02 0.000 0.0 1 +P4J const_sp2_sp2_4 H9 C04 C06 H5 0.000 0.0 1 +P4J const_13 C06 C04 N03 C08 0.000 0.0 1 +P4J const_16 H9 C04 N03 C01 0.000 0.0 1 +P4J sp3_sp3_5 C07 C05 O03 C01 180.000 10.0 3 +P4J sp3_sp3_34 O03 C05 C07 O04 180.000 10.0 3 +P4J const_sp2_sp2_5 C04 C06 N02 C08 0.000 0.0 1 +P4J const_sp2_sp2_7 N03 C08 N02 C06 0.000 0.0 1 +P4J const_sp2_sp2_9 N02 C08 N03 C04 0.000 0.0 1 +P4J const_12 H8 C08 N03 C01 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +P4J chir_1 C01 O03 N03 C02 negative +P4J chir_2 C02 O01 C01 C03 negative +P4J chir_3 C03 O02 C05 C02 positive +P4J chir_4 C05 O03 C03 C07 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +P4J plan-1 C01 0.020 +P4J plan-1 C04 0.020 +P4J plan-1 C06 0.020 +P4J plan-1 C08 0.020 +P4J plan-1 H5 0.020 +P4J plan-1 H8 0.020 +P4J plan-1 H9 0.020 +P4J plan-1 N02 0.020 +P4J plan-1 N03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P4J ring-1 C01 NO +P4J ring-1 C02 NO +P4J ring-1 C03 NO +P4J ring-1 C05 NO +P4J ring-1 O03 NO +P4J ring-2 C04 YES +P4J ring-2 C06 YES +P4J ring-2 C08 YES +P4J ring-2 N02 YES +P4J ring-2 N03 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P4J acedrg 290 "dictionary generator" +P4J acedrg_database 12 "data source" +P4J rdkit 2019.09.1 "Chemoinformatics tool" +P4J servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +P4J servalcat 0.4.62 'optimization tool' diff --git a/p/P9G.cif b/p/P9G.cif index 24d3bad6ce..cfb03208f5 100644 --- a/p/P9G.cif +++ b/p/P9G.cif @@ -7,167 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P9G P9G 'diamino(2'-deoxy-5'-guanylic acid- ' NON-POLYMER 67 40 . +P9G P9G "diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthridine)platinum" NON-POLYMER 64 39 . data_comp_P9G + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P9G O3' O O2 0 35.993 8.705 5.247 -P9G OP2 O O 0.000 33.393 6.417 9.130 -P9G P P P 0.000 34.527 5.507 9.461 -P9G OP1 O O2 0.000 34.584 4.147 8.862 -P9G O5' O O2 0.000 35.789 6.285 8.886 -P9G C5' C CH2 0.000 35.775 7.714 8.761 -P9G C4' C CH2 0.000 36.421 8.118 7.457 -P9G O4' O O2 0.000 37.730 7.516 7.363 -P9G C1' C CH2 0.000 37.766 6.582 6.292 -P9G C2' C CH2 0.000 36.316 6.326 5.898 -P9G C3' C CH2 0.000 35.687 7.677 6.195 -P9G N9 N N 0.000 38.586 5.462 6.736 -P9G C8 C CR15 0.000 38.309 4.519 7.697 -P9G N7 N N 0.000 39.310 3.714 7.925 -P9G C5 C CR56 0.000 40.320 4.174 7.087 -P9G C6 C CR6 0.000 41.652 3.718 6.910 -P9G O6 O O 0.000 42.219 2.758 7.451 -P9G N1 N NH2 0.000 42.338 4.496 5.980 -P9G C2 C CR6 0.000 41.816 5.579 5.317 -P9G N2 N NH2 0.000 42.636 6.206 4.459 -P9G N3 N N 0.000 40.584 6.022 5.487 -P9G C4 C CR56 0.000 39.898 5.278 6.379 -P9G PT1 PT PT 0.000 39.363 2.127 9.233 -P9G N12 N NT2 0.000 39.643 0.865 7.677 -P9G N11 N NT2 0.000 39.416 0.548 10.523 -P9G N10 N N 0.000 39.083 3.394 10.795 -P9G C18 C CR16 0.000 38.171 3.090 11.747 -P9G C13 C CR66 0.000 37.980 3.938 12.825 -P9G C12 C CR16 0.000 37.032 3.626 13.794 -P9G C11 C CR16 0.000 36.837 4.476 14.871 -P9G C10 C CR16 0.000 37.593 5.631 14.985 -P9G C16 C CR66 0.000 39.846 4.530 10.910 -P9G C22 C CR16 0.000 40.806 4.822 9.957 -P9G C21 C CR16 0.000 41.547 5.996 10.049 -P9G C20 C CR16 0.000 41.357 6.854 11.119 -P9G C19 C CR16 0.000 40.411 6.554 12.087 -P9G C15 C CR66 0.000 39.656 5.387 11.984 -P9G C14 C CR66 0.000 38.726 5.088 12.936 -P9G C9 C CR16 0.000 38.535 5.940 14.013 -P9G H1 H H 0.000 35.563 9.512 5.505 -P9G H3 H H 0.000 33.831 4.017 8.298 -P9G H4 H H 0.000 36.332 8.160 9.598 -P9G H5 H H 0.000 34.735 8.072 8.780 -P9G H6 H H 0.000 36.518 9.214 7.438 -P9G H7 H H 0.000 38.263 7.052 5.431 -P9G H8 H H 0.000 35.867 5.529 6.509 -P9G H9 H H 0.000 36.228 6.065 4.833 -P9G H10 H H 0.000 34.607 7.581 6.379 -P9G H11 H H 0.000 37.361 4.452 8.210 -P9G H12 H H 0.000 43.285 4.246 5.780 -P9G H13 H H 0.000 42.313 7.005 3.952 -P9G H14 H H 0.000 43.570 5.874 4.327 -P9G H15 H H 0.000 39.714 -0.073 8.017 -P9G H16 H H 0.000 38.868 0.934 7.048 -P9G H17 H H 0.000 39.294 0.878 11.459 -P9G H18 H H 0.000 38.682 -0.092 10.297 -P9G H19 H H 0.000 37.590 2.183 11.666 -P9G H20 H H 0.000 36.448 2.722 13.707 -P9G H21 H H 0.000 36.097 4.238 15.620 -P9G H22 H H 0.000 37.450 6.290 15.829 -P9G H23 H H 0.000 40.980 4.137 9.140 -P9G H24 H H 0.000 42.271 6.238 9.285 -P9G H25 H H 0.000 41.945 7.756 11.199 -P9G H26 H H 0.000 40.259 7.224 12.920 -P9G H27 H H 0.000 39.119 6.845 14.096 -P9G OP3 O O2 0.000 0.840 0.394 0.783 -P9G H29 H H 0.000 0.798 0.912 0.198 +P9G PT1 PT1 PT PT 2.00 39.482 2.460 9.032 +P9G "O3'" O3' O OH1 0 33.871 6.453 5.030 +P9G OP2 OP2 O O 0 31.789 4.212 9.330 +P9G P P P P 0 31.703 4.916 7.983 +P9G OP1 OP1 O OP -1 30.313 5.469 7.706 +P9G "O5'" O5' O O2 0 32.677 6.210 8.077 +P9G "C5'" C5' C CH2 0 34.096 6.108 8.337 +P9G "C4'" C4' C CH1 0 34.862 6.815 7.244 +P9G "O4'" O4' O O2 0 36.231 6.986 7.669 +P9G "C1'" C1' C CH1 0 37.121 6.848 6.566 +P9G "C2'" C2' C CH2 0 36.270 6.609 5.327 +P9G "C3'" C3' C CH1 0 34.949 6.091 5.892 +P9G N9 N9 N NR5 0 38.072 5.775 6.853 +P9G C8 C8 C CR15 0 37.884 4.653 7.623 +P9G N7 N7 N NRD5 0 38.935 3.873 7.685 +P9G C5 C5 C CR56 0 39.877 4.522 6.893 +P9G C6 C6 C CR6 0 41.209 4.152 6.579 +P9G O6 O6 O O 0 41.834 3.147 6.950 +P9G N1 N1 N NR16 0 41.819 5.089 5.747 +P9G C2 C2 C CR6 0 41.227 6.238 5.274 +P9G N2 N2 N NH2 0 41.970 7.030 4.478 +P9G N3 N3 N NRD6 0 39.975 6.589 5.566 +P9G C4 C4 C CR56 0 39.364 5.690 6.376 +P9G N12 N12 N N -1 39.613 1.167 7.486 +P9G N11 N11 N N -1 40.073 0.975 10.271 +P9G N10 N10 N NRD6 0 39.362 3.702 10.636 +P9G C18 C18 C CR16 0 38.369 3.350 11.394 +P9G C13 C13 C CR66 0 37.981 4.023 12.585 +P9G C12 C12 C CR16 0 36.886 3.561 13.343 +P9G C11 C11 C CR16 0 36.520 4.209 14.480 +P9G C10 C10 C CR16 0 37.228 5.339 14.906 +P9G C16 C16 C CR66 0 40.112 4.819 11.001 +P9G C22 C22 C CR16 0 41.180 5.175 10.160 +P9G C21 C21 C CR16 0 41.959 6.253 10.448 +P9G C20 C20 C CR16 0 41.702 7.021 11.588 +P9G C19 C19 C CR16 0 40.663 6.690 12.422 +P9G C15 C15 C CR66 0 39.829 5.578 12.161 +P9G C14 C14 C CR66 0 38.710 5.159 12.992 +P9G C9 C9 C CR16 0 38.295 5.801 14.180 +P9G OP3 OP3 O OP -1 32.228 4.061 6.839 +P9G H1 H1 H H 0 33.167 6.058 5.267 +P9G H4 H4 H H 0 34.305 6.529 9.209 +P9G H5 H5 H H 0 34.368 5.154 8.378 +P9G H6 H6 H H 0 34.452 7.707 7.107 +P9G H7 H7 H H 0 37.623 7.698 6.451 +P9G H8 H8 H H 0 36.138 7.431 4.828 +P9G H9 H9 H H 0 36.679 5.950 4.744 +P9G H10 H10 H H 0 34.981 5.107 6.014 +P9G H11 H11 H H 0 37.075 4.467 8.070 +P9G H12 H12 H H 0 42.663 4.920 5.507 +P9G H13 H13 H H 0 41.622 7.771 4.159 +P9G H14 H14 H H 0 42.797 6.820 4.271 +P9G H15 H15 H H 0 38.955 0.567 7.543 +P9G H16 H16 H H 0 40.392 0.735 7.525 +P9G H17 H17 H H 0 39.358 0.598 10.648 +P9G H18 H18 H H 0 40.586 1.314 10.917 +P9G H19 H19 H H 0 37.869 2.591 11.139 +P9G H20 H20 H H 0 36.407 2.802 13.061 +P9G H21 H21 H H 0 35.786 3.896 14.985 +P9G H22 H22 H H 0 36.969 5.785 15.697 +P9G H23 H23 H H 0 41.355 4.656 9.395 +P9G H24 H24 H H 0 42.674 6.482 9.876 +P9G H25 H25 H H 0 42.244 7.769 11.785 +P9G H26 H26 H H 0 40.511 7.222 13.182 +P9G H27 H27 H H 0 38.756 6.565 14.488 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +P9G "O3'" O(C[5]C[5]2H)(H) +P9G OP2 O(PO3) +P9G P P(OC)(O)3 +P9G OP1 O(PO3) +P9G "O5'" O(CC[5]HH)(PO3) +P9G "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +P9G "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>} +P9G "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){1|O<2>,2|C<3>,3|H<1>} +P9G "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +P9G "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)2{1|C<4>,1|H<1>,2|C<3>} +P9G "C3'" C[5](C[5]C[5]HH)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +P9G N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>} +P9G C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +P9G N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +P9G C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +P9G C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +P9G O6 O(C[6a]C[5a,6a]N[6a]) +P9G N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +P9G C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +P9G N2 N(C[6a]N[6a]2)(H)2 +P9G N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +P9G C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +P9G N12 N(H)2 +P9G N11 N(H)2 +P9G N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H){1|H<1>,4|C<3>} +P9G C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(H){1|H<1>,4|C<3>} +P9G C13 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]H){2|H<1>,3|C<3>} +P9G C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +P9G C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +P9G C10 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +P9G C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +P9G C22 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +P9G C21 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +P9G C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +P9G C19 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +P9G C15 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H){3|H<1>,4|C<3>} +P9G C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,4|H<1>} +P9G C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +P9G OP3 O(PO3) +P9G H1 H(OC[5]) +P9G H4 H(CC[5]HO) +P9G H5 H(CC[5]HO) +P9G H6 H(C[5]C[5]O[5]C) +P9G H7 H(C[5]N[5a]C[5]O[5]) +P9G H8 H(C[5]C[5]2H) +P9G H9 H(C[5]C[5]2H) +P9G H10 H(C[5]C[5]2O) +P9G H11 H(C[5a]N[5a]2) +P9G H12 H(N[6a]C[6a]2) +P9G H13 H(NC[6a]H) +P9G H14 H(NC[6a]H) +P9G H15 H(NH) +P9G H16 H(NH) +P9G H17 H(NH) +P9G H18 H(NH) +P9G H19 H(C[6a]C[6a,6a]N[6a]) +P9G H20 H(C[6a]C[6a,6a]C[6a]) +P9G H21 H(C[6a]C[6a]2) +P9G H22 H(C[6a]C[6a]2) +P9G H23 H(C[6a]C[6a,6a]C[6a]) +P9G H24 H(C[6a]C[6a]2) +P9G H25 H(C[6a]C[6a]2) +P9G H26 H(C[6a]C[6a,6a]C[6a]) +P9G H27 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P9G N2 C2 SING 1.324 0.018 1.324 0.018 -P9G O3' C3' SING 1.424 0.010 1.424 0.010 -P9G C2 N3 DOUB 1.325 0.016 1.325 0.016 -P9G C2 N1 SING 1.368 0.014 1.368 0.014 -P9G N3 C4 SING 1.345 0.012 1.345 0.012 -P9G C2' C3' SING 1.522 0.011 1.522 0.011 -P9G C2' C1' SING 1.522 0.011 1.522 0.011 -P9G N1 C6 SING 1.395 0.015 1.395 0.015 -P9G C3' C4' SING 1.525 0.012 1.525 0.012 -P9G C1' N9 SING 1.463 0.011 1.463 0.011 -P9G C1' O4' SING 1.427 0.011 1.427 0.011 -P9G C4 N9 SING 1.372 0.010 1.372 0.010 -P9G C4 C5 DOUB 1.381 0.020 1.381 0.020 -P9G N9 C8 SING 1.320 0.010 1.320 0.010 -P9G C6 C5 SING 1.418 0.019 1.418 0.019 -P9G C6 O6 DOUB 1.232 0.014 1.232 0.014 -P9G C5 N7 SING 1.381 0.018 1.381 0.018 -P9G O4' C4' SING 1.445 0.012 1.445 0.012 -P9G C4' C5' SING 1.509 0.018 1.509 0.018 -P9G N12 PT1 SING 2.027 0.020 2.027 0.020 -P9G C8 N7 DOUB 1.319 0.017 1.319 0.017 -P9G N7 PT1 SING 2.031 0.020 2.031 0.020 -P9G C5' O5' SING 1.442 0.011 1.442 0.011 -P9G OP1 P SING 1.539 0.016 1.539 0.016 -P9G O5' P SING 1.570 0.017 1.570 0.017 -P9G OP2 P DOUB 1.488 0.012 1.488 0.012 -P9G PT1 N11 SING 2.027 0.020 2.027 0.020 -P9G PT1 N10 SING 2.031 0.020 2.031 0.020 -P9G C22 C21 DOUB 1.372 0.017 1.372 0.017 -P9G C22 C16 SING 1.415 0.010 1.415 0.010 -P9G C21 C20 SING 1.373 0.020 1.373 0.020 -P9G N10 C16 DOUB 1.403 0.016 1.403 0.016 -P9G N10 C18 SING 1.334 0.018 1.334 0.018 -P9G C16 C15 SING 1.411 0.010 1.411 0.010 -P9G C20 C19 DOUB 1.367 0.019 1.367 0.019 -P9G C18 C13 DOUB 1.432 0.020 1.432 0.020 -P9G C15 C19 SING 1.405 0.016 1.405 0.016 -P9G C15 C14 DOUB 1.451 0.020 1.451 0.020 -P9G C13 C14 SING 1.411 0.011 1.411 0.011 -P9G C13 C12 SING 1.408 0.015 1.408 0.015 -P9G C14 C9 SING 1.409 0.013 1.409 0.013 -P9G C12 C11 DOUB 1.367 0.019 1.367 0.019 -P9G C9 C10 DOUB 1.367 0.019 1.367 0.019 -P9G C11 C10 SING 1.373 0.020 1.373 0.020 -P9G O3' H1 SING 0.970 0.012 0.847 0.020 -P9G OP1 H3 SING 0.970 0.012 0.854 0.020 -P9G C5' H4 SING 1.089 0.010 0.975 0.020 -P9G C5' H5 SING 1.089 0.010 0.975 0.020 -P9G C4' H6 SING 1.089 0.010 0.985 0.020 -P9G C1' H7 SING 1.089 0.010 0.987 0.010 -P9G C2' H8 SING 1.089 0.010 0.977 0.015 -P9G C2' H9 SING 1.089 0.010 0.977 0.015 -P9G C3' H10 SING 1.089 0.010 0.988 0.018 -P9G C8 H11 SING 1.082 0.013 0.936 0.010 -P9G N1 H12 SING 1.016 0.010 0.874 0.020 -P9G N2 H13 SING 1.016 0.010 0.872 0.020 -P9G N2 H14 SING 1.016 0.010 0.872 0.020 -P9G N12 H15 SING 1.036 0.016 0.892 0.020 -P9G N12 H16 SING 1.036 0.016 0.892 0.020 -P9G N11 H17 SING 1.036 0.016 0.892 0.020 -P9G N11 H18 SING 1.036 0.016 0.892 0.020 -P9G C18 H19 SING 1.082 0.013 0.942 0.010 -P9G C12 H20 SING 1.082 0.013 0.950 0.020 -P9G C11 H21 SING 1.082 0.013 0.958 0.020 -P9G C10 H22 SING 1.082 0.013 0.958 0.020 -P9G C22 H23 SING 1.082 0.013 0.945 0.020 -P9G C21 H24 SING 1.082 0.013 0.958 0.020 -P9G C20 H25 SING 1.082 0.013 0.958 0.020 -P9G C19 H26 SING 1.082 0.013 0.950 0.020 -P9G C9 H27 SING 1.082 0.013 0.950 0.020 -P9G P OP3 SING 1.539 0.016 1.539 0.016 -P9G OP3 H29 SING 0.970 0.012 0.854 0.020 +P9G N12 PT1 SING n 2.02 0.03 2.02 0.03 +P9G N7 PT1 SING n 2.02 0.03 2.02 0.03 +P9G PT1 N11 SING n 2.02 0.03 2.02 0.03 +P9G PT1 N10 SING n 2.02 0.03 2.02 0.03 +P9G C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 +P9G "O3'" "C3'" SINGLE n 1.425 0.0128 1.425 0.0128 +P9G C2 N3 DOUBLE y 1.331 0.0119 1.331 0.0119 +P9G N1 C2 SINGLE y 1.374 0.0124 1.374 0.0124 +P9G N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100 +P9G "C2'" "C3'" SINGLE n 1.526 0.0100 1.526 0.0100 +P9G "C1'" "C2'" SINGLE n 1.520 0.0114 1.520 0.0114 +P9G C6 N1 SINGLE y 1.394 0.0120 1.394 0.0120 +P9G "C4'" "C3'" SINGLE n 1.530 0.0119 1.530 0.0119 +P9G "C1'" N9 SINGLE n 1.459 0.0100 1.459 0.0100 +P9G "O4'" "C1'" SINGLE n 1.422 0.0100 1.422 0.0100 +P9G N9 C4 SINGLE y 1.379 0.0100 1.379 0.0100 +P9G C5 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 +P9G N9 C8 SINGLE y 1.373 0.0100 1.373 0.0100 +P9G C5 C6 SINGLE y 1.418 0.0111 1.418 0.0111 +P9G C6 O6 DOUBLE n 1.240 0.0104 1.240 0.0104 +P9G N7 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +P9G "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 +P9G "C5'" "C4'" SINGLE n 1.507 0.0100 1.507 0.0100 +P9G C8 N7 DOUBLE y 1.311 0.0104 1.311 0.0104 +P9G "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +P9G P OP1 SINGLE n 1.521 0.0200 1.521 0.0200 +P9G P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +P9G OP2 P DOUBLE n 1.521 0.0200 1.521 0.0200 +P9G C22 C21 DOUBLE y 1.364 0.0110 1.364 0.0110 +P9G C16 C22 SINGLE y 1.405 0.0100 1.405 0.0100 +P9G C21 C20 SINGLE y 1.403 0.0128 1.403 0.0128 +P9G N10 C16 DOUBLE y 1.393 0.0119 1.393 0.0119 +P9G N10 C18 SINGLE y 1.299 0.0100 1.299 0.0100 +P9G C16 C15 SINGLE y 1.412 0.0100 1.412 0.0100 +P9G C20 C19 DOUBLE y 1.373 0.0100 1.373 0.0100 +P9G C18 C13 DOUBLE y 1.424 0.0146 1.424 0.0146 +P9G C19 C15 SINGLE y 1.409 0.0100 1.409 0.0100 +P9G C15 C14 DOUBLE y 1.449 0.0100 1.449 0.0100 +P9G C13 C14 SINGLE y 1.409 0.0100 1.409 0.0100 +P9G C13 C12 SINGLE y 1.409 0.0100 1.409 0.0100 +P9G C14 C9 SINGLE y 1.409 0.0100 1.409 0.0100 +P9G C12 C11 DOUBLE y 1.360 0.0112 1.360 0.0112 +P9G C10 C9 DOUBLE y 1.371 0.0100 1.371 0.0100 +P9G C11 C10 SINGLE y 1.402 0.0144 1.402 0.0144 +P9G P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +P9G "O3'" H1 SINGLE n 0.972 0.0180 0.839 0.0200 +P9G "C5'" H4 SINGLE n 1.092 0.0100 0.991 0.0200 +P9G "C5'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +P9G "C4'" H6 SINGLE n 1.092 0.0100 0.990 0.0200 +P9G "C1'" H7 SINGLE n 1.092 0.0100 0.993 0.0100 +P9G "C2'" H8 SINGLE n 1.092 0.0100 0.970 0.0100 +P9G "C2'" H9 SINGLE n 1.092 0.0100 0.970 0.0100 +P9G "C3'" H10 SINGLE n 1.092 0.0100 0.991 0.0181 +P9G C8 H11 SINGLE n 1.085 0.0150 0.942 0.0168 +P9G N1 H12 SINGLE n 1.013 0.0120 0.894 0.0200 +P9G N2 H13 SINGLE n 1.013 0.0120 0.877 0.0200 +P9G N2 H14 SINGLE n 1.013 0.0120 0.877 0.0200 +P9G N12 H15 SINGLE n 1.013 0.0120 0.892 0.0200 +P9G N12 H16 SINGLE n 1.013 0.0120 0.892 0.0200 +P9G N11 H17 SINGLE n 1.013 0.0120 0.892 0.0200 +P9G N11 H18 SINGLE n 1.013 0.0120 0.892 0.0200 +P9G C18 H19 SINGLE n 1.085 0.0150 0.944 0.0191 +P9G C12 H20 SINGLE n 1.085 0.0150 0.941 0.0175 +P9G C11 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C10 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C22 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C21 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C20 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +P9G C19 H26 SINGLE n 1.085 0.0150 0.943 0.0189 +P9G C9 H27 SINGLE n 1.085 0.0150 0.947 0.0200 loop_ _chem_comp_angle.comp_id @@ -176,135 +244,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P9G C3' O3' H1 108.733 3.00 -P9G OP1 P O5' 107.849 3.00 -P9G OP1 P OP2 114.361 1.86 -P9G OP1 P OP3 107.465 0.72 -P9G O5' P OP2 111.691 3.00 -P9G O5' P OP3 107.849 3.00 -P9G OP2 P OP3 114.361 1.86 -P9G P OP1 H3 114.176 3.00 -P9G C5' O5' P 121.608 2.56 -P9G C4' C5' O5' 109.252 1.41 -P9G C4' C5' H4 109.651 0.41 -P9G C4' C5' H5 109.651 0.41 -P9G O5' C5' H4 110.016 0.55 -P9G O5' C5' H5 110.016 0.55 -P9G H4 C5' H5 108.496 0.48 -P9G C3' C4' O4' 105.445 1.09 -P9G C3' C4' C5' 114.721 1.96 -P9G C3' C4' H6 109.031 0.74 -P9G O4' C4' C5' 109.434 1.76 -P9G O4' C4' H6 108.897 0.73 -P9G C5' C4' H6 108.314 1.03 -P9G C1' O4' C4' 109.234 2.05 -P9G C2' C1' N9 114.126 1.65 -P9G C2' C1' O4' 106.306 1.24 -P9G C2' C1' H7 109.008 0.60 -P9G N9 C1' O4' 108.359 1.12 -P9G N9 C1' H7 109.231 0.57 -P9G O4' C1' H7 109.167 0.52 -P9G C3' C2' C1' 102.907 1.30 -P9G C3' C2' H8 111.238 0.50 -P9G C3' C2' H9 111.238 0.50 -P9G C1' C2' H8 111.158 0.40 -P9G C1' C2' H9 111.158 0.40 -P9G H8 C2' H9 109.116 0.27 -P9G O3' C3' C2' 110.527 2.52 -P9G O3' C3' C4' 110.773 2.09 -P9G O3' C3' H10 110.747 1.14 -P9G C2' C3' C4' 102.517 1.11 -P9G C2' C3' H10 110.901 0.92 -P9G C4' C3' H10 110.877 0.94 -P9G C1' N9 C4 126.001 3.00 -P9G C1' N9 C8 125.680 1.68 -P9G C4 N9 C8 108.320 2.98 -P9G N9 C8 N7 108.907 3.00 -P9G N9 C8 H11 125.309 0.50 -P9G N7 C8 H11 125.784 0.55 -P9G C5 N7 C8 105.834 1.31 -P9G C5 N7 PT1 127.083 3.00 -P9G C8 N7 PT1 127.083 3.00 -P9G C4 C5 C6 119.865 1.34 -P9G C4 C5 N7 108.118 0.84 -P9G C6 C5 N7 132.017 1.12 -P9G N1 C6 C5 110.074 0.83 -P9G N1 C6 O6 120.703 1.14 -P9G C5 C6 O6 129.223 0.94 -P9G C2 N1 C6 125.390 0.93 -P9G C2 N1 H12 117.684 1.84 -P9G C6 N1 H12 116.927 1.85 -P9G N2 C2 N3 119.844 0.74 -P9G N2 C2 N1 116.684 1.32 -P9G N3 C2 N1 123.473 1.11 -P9G C2 N2 H13 119.950 1.77 -P9G C2 N2 H14 119.950 1.77 -P9G H13 N2 H14 120.100 2.69 -P9G C2 N3 C4 112.125 1.36 -P9G N3 C4 N9 122.106 0.78 -P9G N3 C4 C5 129.073 1.85 -P9G N9 C4 C5 108.821 3.00 -P9G N12 PT1 N7 90.000 3.00 -P9G N12 PT1 N7 180.000 3.00 -P9G N12 PT1 N11 90.000 3.00 -P9G N12 PT1 N11 180.000 3.00 -P9G N12 PT1 N10 90.000 3.00 -P9G N12 PT1 N10 180.000 3.00 -P9G N7 PT1 N11 90.000 3.00 -P9G N7 PT1 N11 180.000 3.00 -P9G N7 PT1 N10 90.000 3.00 -P9G N7 PT1 N10 180.000 3.00 -P9G N11 PT1 N10 90.000 3.00 -P9G N11 PT1 N10 180.000 3.00 -P9G PT1 N12 H15 121.805 3.00 -P9G PT1 N12 H16 121.805 3.00 -P9G H15 N12 H16 116.390 3.00 -P9G PT1 N11 H17 121.805 3.00 -P9G PT1 N11 H18 121.805 3.00 -P9G H17 N11 H18 116.390 3.00 -P9G PT1 N10 C16 119.831 3.00 -P9G PT1 N10 C18 119.831 3.00 -P9G C16 N10 C18 120.338 1.98 -P9G N10 C18 C13 122.401 2.37 -P9G N10 C18 H19 119.546 1.20 -P9G C13 C18 H19 118.053 1.50 -P9G C18 C13 C14 119.330 1.44 -P9G C18 C13 C12 118.991 2.03 -P9G C14 C13 C12 121.679 1.53 -P9G C13 C12 C11 119.577 0.90 -P9G C13 C12 H20 120.293 1.34 -P9G C11 C12 H20 120.130 0.95 -P9G C12 C11 C10 119.939 1.06 -P9G C12 C11 H21 119.979 0.97 -P9G C10 C11 H21 120.082 1.29 -P9G C9 C10 C11 119.939 1.06 -P9G C9 C10 H22 119.979 0.97 -P9G C11 C10 H22 120.082 1.29 -P9G C22 C16 N10 120.699 0.98 -P9G C22 C16 C15 119.372 1.50 -P9G N10 C16 C15 119.929 1.62 -P9G C21 C22 C16 120.599 0.51 -P9G C21 C22 H23 119.892 1.05 -P9G C16 C22 H23 119.509 0.24 -P9G C22 C21 C20 120.650 0.85 -P9G C22 C21 H24 119.573 0.99 -P9G C20 C21 H24 119.777 1.29 -P9G C21 C20 C19 120.056 1.06 -P9G C21 C20 H25 120.023 1.29 -P9G C19 C20 H25 119.921 0.97 -P9G C20 C19 C15 120.889 0.88 -P9G C20 C19 H26 119.571 0.95 -P9G C15 C19 H26 119.540 0.77 -P9G C16 C15 C19 118.435 0.93 -P9G C16 C15 C14 119.593 1.28 -P9G C19 C15 C14 121.972 1.71 -P9G C15 C14 C13 118.410 1.23 -P9G C15 C14 C9 123.949 2.19 -P9G C13 C14 C9 117.641 0.89 -P9G C14 C9 C10 121.224 0.96 -P9G C14 C9 H27 119.222 0.90 -P9G C10 C9 H27 119.554 0.95 -P9G P OP3 H29 114.176 3.00 +P9G PT1 N12 H15 109.47 5.0 +P9G PT1 N12 H16 109.47 5.0 +P9G PT1 N11 H17 109.47 5.0 +P9G PT1 N11 H18 109.47 5.0 +P9G "C3'" "O3'" H1 108.690 3.00 +P9G OP1 P "O5'" 105.989 3.00 +P9G OP1 P OP2 112.951 3.00 +P9G OP1 P OP3 112.951 3.00 +P9G "O5'" P OP2 105.989 3.00 +P9G "O5'" P OP3 105.989 3.00 +P9G OP2 P OP3 112.951 3.00 +P9G "C5'" "O5'" P 120.200 3.00 +P9G "C4'" "C5'" "O5'" 109.454 1.61 +P9G "C4'" "C5'" H4 109.589 1.50 +P9G "C4'" "C5'" H5 109.589 1.50 +P9G "O5'" "C5'" H4 109.882 1.50 +P9G "O5'" "C5'" H5 109.882 1.50 +P9G H4 "C5'" H5 108.471 1.50 +P9G "C3'" "C4'" "O4'" 105.638 1.50 +P9G "C3'" "C4'" "C5'" 113.954 2.40 +P9G "C3'" "C4'" H6 109.033 1.50 +P9G "O4'" "C4'" "C5'" 109.154 1.50 +P9G "O4'" "C4'" H6 109.120 1.50 +P9G "C5'" "C4'" H6 108.351 1.59 +P9G "C1'" "O4'" "C4'" 109.382 3.00 +P9G "C2'" "C1'" N9 114.470 2.72 +P9G "C2'" "C1'" "O4'" 106.199 1.82 +P9G "C2'" "C1'" H7 109.048 1.50 +P9G N9 "C1'" "O4'" 108.364 1.50 +P9G N9 "C1'" H7 108.921 1.50 +P9G "O4'" "C1'" H7 109.179 1.50 +P9G "C3'" "C2'" "C1'" 102.504 1.94 +P9G "C3'" "C2'" H8 111.186 1.50 +P9G "C3'" "C2'" H9 111.186 1.50 +P9G "C1'" "C2'" H8 111.303 1.50 +P9G "C1'" "C2'" H9 111.303 1.50 +P9G H8 "C2'" H9 109.191 1.50 +P9G "O3'" "C3'" "C2'" 111.092 3.00 +P9G "O3'" "C3'" "C4'" 110.611 3.00 +P9G "O3'" "C3'" H10 110.786 1.88 +P9G "C2'" "C3'" "C4'" 102.567 1.50 +P9G "C2'" "C3'" H10 110.933 1.50 +P9G "C4'" "C3'" H10 110.734 1.65 +P9G "C1'" N9 C4 127.066 3.00 +P9G "C1'" N9 C8 126.947 3.00 +P9G C4 N9 C8 105.987 1.50 +P9G N9 C8 N7 113.721 1.50 +P9G N9 C8 H11 122.935 1.50 +P9G N7 C8 H11 123.345 1.50 +P9G C5 N7 C8 103.926 1.50 +P9G C4 C5 C6 119.304 1.50 +P9G C4 C5 N7 110.770 1.50 +P9G C6 C5 N7 129.926 1.50 +P9G N1 C6 C5 111.514 1.50 +P9G N1 C6 O6 120.248 1.50 +P9G C5 C6 O6 128.237 1.50 +P9G C2 N1 C6 125.452 1.50 +P9G C2 N1 H12 117.387 2.97 +P9G C6 N1 H12 117.160 2.45 +P9G N2 C2 N3 119.805 1.50 +P9G N2 C2 N1 116.657 1.50 +P9G N3 C2 N1 123.538 1.50 +P9G C2 N2 H13 119.712 3.00 +P9G C2 N2 H14 119.712 3.00 +P9G H13 N2 H14 120.576 3.00 +P9G C2 N3 C4 111.926 1.50 +P9G N3 C4 N9 126.138 1.50 +P9G N3 C4 C5 128.265 1.50 +P9G N9 C4 C5 105.596 1.50 +P9G H15 N12 H16 108.363 3.00 +P9G H17 N11 H18 108.363 3.00 +P9G C16 N10 C18 118.022 2.15 +P9G N10 C18 C13 124.583 1.61 +P9G N10 C18 H19 117.801 1.50 +P9G C13 C18 H19 117.616 1.50 +P9G C18 C13 C14 118.717 1.50 +P9G C18 C13 C12 120.910 1.50 +P9G C14 C13 C12 120.373 1.50 +P9G C13 C12 C11 119.985 1.50 +P9G C13 C12 H20 120.059 1.50 +P9G C11 C12 H20 119.956 1.50 +P9G C12 C11 C10 120.219 1.50 +P9G C12 C11 H21 119.906 1.50 +P9G C10 C11 H21 119.875 1.50 +P9G C9 C10 C11 120.197 1.50 +P9G C9 C10 H22 119.885 1.50 +P9G C11 C10 H22 119.918 1.50 +P9G C22 C16 N10 117.926 1.50 +P9G C22 C16 C15 120.009 1.50 +P9G N10 C16 C15 122.065 1.50 +P9G C21 C22 C16 120.399 1.50 +P9G C21 C22 H23 120.347 1.50 +P9G C16 C22 H23 119.254 2.06 +P9G C22 C21 C20 120.668 1.50 +P9G C22 C21 H24 119.585 1.50 +P9G C20 C21 H24 119.747 1.50 +P9G C21 C20 C19 120.251 1.50 +P9G C21 C20 H25 119.891 1.50 +P9G C19 C20 H25 119.858 1.50 +P9G C20 C19 C15 121.263 1.50 +P9G C20 C19 H26 119.232 1.50 +P9G C15 C19 H26 119.505 1.50 +P9G C16 C15 C19 117.409 1.50 +P9G C16 C15 C14 118.375 1.50 +P9G C19 C15 C14 124.216 1.50 +P9G C15 C14 C13 118.239 1.50 +P9G C15 C14 C9 123.775 1.50 +P9G C13 C14 C9 117.986 1.50 +P9G C14 C9 C10 121.239 1.50 +P9G C14 C9 H27 119.405 1.50 +P9G C10 C9 H27 119.356 1.50 +P9G N12 PT1 N7 90.006 6.276 +P9G N12 PT1 N11 90.006 6.276 +P9G N12 PT1 N10 180.0 5.025 +P9G N7 PT1 N11 180.0 5.025 +P9G N7 PT1 N10 90.006 6.276 +P9G N11 PT1 N10 90.006 6.276 loop_ _chem_comp_tor.comp_id @@ -316,233 +372,203 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P9G sp3_sp3_1 C2' C3' C4' O4' 60.000 10.00 3 -P9G sp3_sp3_2 C2' C3' C4' C5' 180.000 10.00 3 -P9G sp3_sp3_3 C2' C3' C4' H6 -60.000 10.00 3 -P9G sp3_sp3_4 O3' C3' C4' O4' -60.000 10.00 3 -P9G sp3_sp3_5 O3' C3' C4' C5' 60.000 10.00 3 -P9G sp3_sp3_6 O3' C3' C4' H6 180.000 10.00 3 -P9G sp3_sp3_7 H10 C3' C4' O4' 180.000 10.00 3 -P9G sp3_sp3_8 H10 C3' C4' C5' -60.000 10.00 3 -P9G sp3_sp3_9 H10 C3' C4' H6 60.000 10.00 3 -P9G sp3_sp3_10 C1' C2' C3' C4' -60.000 10.00 3 -P9G sp3_sp3_11 C1' C2' C3' O3' 60.000 10.00 3 -P9G sp3_sp3_12 C1' C2' C3' H10 180.000 10.00 3 -P9G sp3_sp3_13 H8 C2' C3' C4' 180.000 10.00 3 -P9G sp3_sp3_14 H8 C2' C3' O3' -60.000 10.00 3 -P9G sp3_sp3_15 H8 C2' C3' H10 60.000 10.00 3 -P9G sp3_sp3_16 H9 C2' C3' C4' 60.000 10.00 3 -P9G sp3_sp3_17 H9 C2' C3' O3' 180.000 10.00 3 -P9G sp3_sp3_18 H9 C2' C3' H10 -60.000 10.00 3 -P9G sp3_sp3_19 O4' C1' C2' C3' 60.000 10.00 3 -P9G sp3_sp3_20 O4' C1' C2' H8 180.000 10.00 3 -P9G sp3_sp3_21 O4' C1' C2' H9 -60.000 10.00 3 -P9G sp3_sp3_22 N9 C1' C2' C3' -60.000 10.00 3 -P9G sp3_sp3_23 N9 C1' C2' H8 60.000 10.00 3 -P9G sp3_sp3_24 N9 C1' C2' H9 180.000 10.00 3 -P9G sp3_sp3_25 H7 C1' C2' C3' 180.000 10.00 3 -P9G sp3_sp3_26 H7 C1' C2' H8 -60.000 10.00 3 -P9G sp3_sp3_27 H7 C1' C2' H9 60.000 10.00 3 -P9G sp3_sp3_28 C2' C1' O4' C4' -60.000 10.00 3 -P9G sp3_sp3_29 N9 C1' O4' C4' 60.000 10.00 3 -P9G sp3_sp3_30 H7 C1' O4' C4' 180.000 10.00 3 -P9G P_sp2_sp2_1 C18 C13 C14 C15 0.000 10.00 2 -P9G P_sp2_sp2_2 C18 C13 C14 C9 180.000 10.00 2 -P9G P_sp2_sp2_3 C12 C13 C14 C15 180.000 10.00 2 -P9G P_sp2_sp2_4 C12 C13 C14 C9 0.000 10.00 2 -P9G P_sp2_sp2_5 C13 C14 C9 C10 0.000 10.00 2 -P9G P_sp2_sp2_6 C13 C14 C9 H27 180.000 10.00 2 -P9G P_sp2_sp2_7 C15 C14 C9 C10 180.000 10.00 2 -P9G P_sp2_sp2_8 C15 C14 C9 H27 0.000 10.00 2 -P9G P_sp2_sp2_9 C11 C10 C9 C14 0.000 10.00 2 -P9G P_sp2_sp2_10 C11 C10 C9 H27 180.000 10.00 2 -P9G P_sp2_sp2_11 H22 C10 C9 C14 180.000 10.00 2 -P9G P_sp2_sp2_12 H22 C10 C9 H27 0.000 10.00 2 -P9G P_sp2_sp2_13 C9 C10 C11 C12 0.000 10.00 2 -P9G P_sp2_sp2_14 C9 C10 C11 H21 180.000 10.00 2 -P9G P_sp2_sp2_15 H22 C10 C11 C12 180.000 10.00 2 -P9G P_sp2_sp2_16 H22 C10 C11 H21 0.000 10.00 2 -P9G P_sp2_sp2_17 C10 C11 C12 C13 0.000 10.00 2 -P9G P_sp2_sp2_18 C10 C11 C12 H20 180.000 10.00 2 -P9G P_sp2_sp2_19 H21 C11 C12 C13 180.000 10.00 2 -P9G P_sp2_sp2_20 H21 C11 C12 H20 0.000 10.00 2 -P9G P_sp2_sp2_21 C15 C16 N10 C18 0.000 10.00 2 -P9G sp2_sp2_1 C15 C16 N10 PT1 180.000 5.00 2 -P9G P_sp2_sp2_22 C22 C16 N10 C18 180.000 10.00 2 -P9G sp2_sp2_2 C22 C16 N10 PT1 0.000 5.00 2 -P9G P_sp2_sp2_23 C19 C15 C16 C22 0.000 10.00 2 -P9G P_sp2_sp2_24 C19 C15 C16 N10 180.000 10.00 2 -P9G P_sp2_sp2_25 C14 C15 C16 C22 180.000 10.00 2 -P9G P_sp2_sp2_26 C14 C15 C16 N10 0.000 10.00 2 -P9G P_sp2_sp2_27 C13 C14 C15 C16 0.000 10.00 2 -P9G P_sp2_sp2_28 C13 C14 C15 C19 180.000 10.00 2 -P9G P_sp2_sp2_29 C9 C14 C15 C16 180.000 10.00 2 -P9G P_sp2_sp2_30 C9 C14 C15 C19 0.000 10.00 2 -P9G P_sp2_sp2_31 C18 C13 C14 C15 0.000 10.00 2 -P9G P_sp2_sp2_32 C18 C13 C14 C9 180.000 10.00 2 -P9G P_sp2_sp2_33 C12 C13 C14 C15 180.000 10.00 2 -P9G P_sp2_sp2_34 C12 C13 C14 C9 0.000 10.00 2 -P9G P_sp2_sp2_35 C14 C13 C18 N10 0.000 10.00 2 -P9G P_sp2_sp2_36 C14 C13 C18 H19 180.000 10.00 2 -P9G P_sp2_sp2_37 C12 C13 C18 N10 180.000 10.00 2 -P9G P_sp2_sp2_38 C12 C13 C18 H19 0.000 10.00 2 -P9G P_sp2_sp2_39 C15 C16 C22 C21 0.000 10.00 2 -P9G P_sp2_sp2_40 C15 C16 C22 H23 180.000 10.00 2 -P9G P_sp2_sp2_41 N10 C16 C22 C21 180.000 10.00 2 -P9G P_sp2_sp2_42 N10 C16 C22 H23 0.000 10.00 2 -P9G P_sp2_sp2_43 C20 C21 C22 C16 0.000 10.00 2 -P9G P_sp2_sp2_44 C20 C21 C22 H23 180.000 10.00 2 -P9G P_sp2_sp2_45 H24 C21 C22 C16 180.000 10.00 2 -P9G P_sp2_sp2_46 H24 C21 C22 H23 0.000 10.00 2 -P9G P_sp2_sp2_47 C19 C20 C21 C22 0.000 10.00 2 -P9G P_sp2_sp2_48 C19 C20 C21 H24 180.000 10.00 2 -P9G P_sp2_sp2_49 H25 C20 C21 C22 180.000 10.00 2 -P9G P_sp2_sp2_50 H25 C20 C21 H24 0.000 10.00 2 -P9G P_sp2_sp2_51 C15 C19 C20 C21 0.000 10.00 2 -P9G P_sp2_sp2_52 C15 C19 C20 H25 180.000 10.00 2 -P9G P_sp2_sp2_53 H26 C19 C20 C21 180.000 10.00 2 -P9G P_sp2_sp2_54 H26 C19 C20 H25 0.000 10.00 2 -P9G P_sp2_sp2_55 C16 C15 C19 C20 0.000 10.00 2 -P9G P_sp2_sp2_56 C16 C15 C19 H26 180.000 10.00 2 -P9G P_sp2_sp2_57 C14 C15 C19 C20 180.000 10.00 2 -P9G P_sp2_sp2_58 C14 C15 C19 H26 0.000 10.00 2 -P9G P_sp2_sp2_59 N3 C4 C5 C6 0.000 10.00 2 -P9G P_sp2_sp2_60 N3 C4 C5 N7 180.000 10.00 2 -P9G P_sp2_sp2_61 N9 C4 C5 C6 180.000 10.00 2 -P9G P_sp2_sp2_62 N9 C4 C5 N7 0.000 10.00 2 -P9G P_sp2_sp2_63 C5 C4 N3 C2 0.000 10.00 2 -P9G P_sp2_sp2_64 N9 C4 N3 C2 180.000 10.00 2 -P9G P_sp2_sp2_65 N1 C2 N3 C4 0.000 10.00 2 -P9G P_sp2_sp2_66 N2 C2 N3 C4 180.000 10.00 2 -P9G P_sp2_sp2_67 N3 C2 N1 C6 0.000 10.00 2 -P9G P_sp2_sp2_68 N3 C2 N1 H12 180.000 10.00 2 -P9G P_sp2_sp2_69 N2 C2 N1 C6 180.000 10.00 2 -P9G P_sp2_sp2_70 N2 C2 N1 H12 0.000 10.00 2 -P9G P_sp2_sp2_71 C5 C6 N1 C2 0.000 10.00 2 -P9G P_sp2_sp2_72 C5 C6 N1 H12 180.000 10.00 2 -P9G P_sp2_sp2_73 O6 C6 N1 C2 180.000 10.00 2 -P9G P_sp2_sp2_74 O6 C6 N1 H12 0.000 10.00 2 -P9G P_sp2_sp2_75 C5 C4 N9 C8 0.000 10.00 2 -P9G P_sp2_sp2_76 C5 C4 N9 C1' 180.000 10.00 2 -P9G P_sp2_sp2_77 N3 C4 N9 C8 180.000 10.00 2 -P9G P_sp2_sp2_78 N3 C4 N9 C1' 0.000 10.00 2 -P9G P_sp2_sp2_79 N3 C4 C5 C6 0.000 10.00 2 -P9G P_sp2_sp2_80 N3 C4 C5 N7 180.000 10.00 2 -P9G P_sp2_sp2_81 N9 C4 C5 C6 180.000 10.00 2 -P9G P_sp2_sp2_82 N9 C4 C5 N7 0.000 10.00 2 -P9G P_sp2_sp2_83 C4 C5 N7 C8 0.000 10.00 2 -P9G sp2_sp2_3 C4 C5 N7 PT1 180.000 5.00 2 -P9G P_sp2_sp2_84 C6 C5 N7 C8 180.000 10.00 2 -P9G sp2_sp2_4 C6 C5 N7 PT1 0.000 5.00 2 -P9G P_sp2_sp2_85 N9 C8 N7 C5 0.000 10.00 2 -P9G sp2_sp2_5 N9 C8 N7 PT1 180.000 5.00 2 -P9G P_sp2_sp2_86 H11 C8 N7 C5 180.000 10.00 2 -P9G sp2_sp2_6 H11 C8 N7 PT1 0.000 5.00 2 -P9G sp2_sp2_7 N1 C2 N2 H13 180.000 5.00 2 -P9G sp2_sp2_8 N1 C2 N2 H14 0.000 5.00 2 -P9G sp2_sp2_9 N3 C2 N2 H13 0.000 5.00 2 -P9G sp2_sp2_10 N3 C2 N2 H14 180.000 5.00 2 -P9G sp3_sp3_31 C2' C3' O3' H1 180.000 10.00 3 -P9G sp3_sp3_32 C4' C3' O3' H1 -60.000 10.00 3 -P9G sp3_sp3_33 H10 C3' O3' H1 60.000 10.00 3 -P9G sp2_sp3_1 C4 N9 C1' H7 150.000 10.00 6 -P9G sp2_sp3_2 C4 N9 C1' C2' -90.000 10.00 6 -P9G sp2_sp3_3 C4 N9 C1' O4' 30.000 10.00 6 -P9G sp2_sp3_4 C8 N9 C1' H7 -30.000 10.00 6 -P9G sp2_sp3_5 C8 N9 C1' C2' 90.000 10.00 6 -P9G sp2_sp3_6 C8 N9 C1' O4' -150.000 10.00 6 -P9G P_sp2_sp2_87 N7 C8 N9 C4 0.000 10.00 2 -P9G P_sp2_sp2_88 N7 C8 N9 C1' 180.000 10.00 2 -P9G P_sp2_sp2_89 H11 C8 N9 C4 180.000 10.00 2 -P9G P_sp2_sp2_90 H11 C8 N9 C1' 0.000 10.00 2 -P9G P_sp2_sp2_91 C4 C5 C6 N1 0.000 10.00 2 -P9G P_sp2_sp2_92 C4 C5 C6 O6 180.000 10.00 2 -P9G P_sp2_sp2_93 N7 C5 C6 N1 180.000 10.00 2 -P9G P_sp2_sp2_94 N7 C5 C6 O6 0.000 10.00 2 -P9G sp3_sp3_34 C3' C4' O4' C1' 60.000 10.00 3 -P9G sp3_sp3_35 C5' C4' O4' C1' 180.000 10.00 3 -P9G sp3_sp3_36 H6 C4' O4' C1' -60.000 10.00 3 -P9G sp3_sp3_37 C3' C4' C5' O5' 180.000 10.00 3 -P9G sp3_sp3_38 C3' C4' C5' H4 -60.000 10.00 3 -P9G sp3_sp3_39 C3' C4' C5' H5 60.000 10.00 3 -P9G sp3_sp3_40 O4' C4' C5' O5' 60.000 10.00 3 -P9G sp3_sp3_41 O4' C4' C5' H4 180.000 10.00 3 -P9G sp3_sp3_42 O4' C4' C5' H5 -60.000 10.00 3 -P9G sp3_sp3_43 H6 C4' C5' O5' -60.000 10.00 3 -P9G sp3_sp3_44 H6 C4' C5' H4 60.000 10.00 3 -P9G sp3_sp3_45 H6 C4' C5' H5 180.000 10.00 3 -P9G other_tor_1 N7 PT1 N12 H15 90.000 10.00 1 -P9G other_tor_2 N7 PT1 N12 H16 -90.000 10.00 1 -P9G other_tor_3 N12 PT1 N7 C5 90.000 10.00 1 -P9G other_tor_4 N12 PT1 N7 C8 -90.000 10.00 1 -P9G sp3_sp3_46 C4' C5' O5' P 180.000 10.00 3 -P9G sp3_sp3_47 H4 C5' O5' P -60.000 10.00 3 -P9G sp3_sp3_48 H5 C5' O5' P 60.000 10.00 3 -P9G sp3_sp3_49 O5' P OP1 H3 180.000 10.00 3 -P9G sp3_sp3_50 OP2 P OP1 H3 -60.000 10.00 3 -P9G sp3_sp3_51 OP3 P OP1 H3 60.000 10.00 3 -P9G sp3_sp3_52 OP1 P O5' C5' 180.000 10.00 3 -P9G sp3_sp3_53 OP2 P O5' C5' -60.000 10.00 3 -P9G sp3_sp3_54 OP3 P O5' C5' 60.000 10.00 3 -P9G other_tor_5 N12 PT1 N11 H17 90.000 10.00 1 -P9G other_tor_6 N12 PT1 N11 H18 -90.000 10.00 1 -P9G other_tor_7 N12 PT1 N10 C16 90.000 10.00 1 -P9G other_tor_8 N12 PT1 N10 C18 -90.000 10.00 1 -P9G P_sp2_sp2_95 C13 C18 N10 C16 0.000 10.00 2 -P9G sp2_sp2_11 C13 C18 N10 PT1 180.000 5.00 2 -P9G P_sp2_sp2_96 H19 C18 N10 C16 180.000 10.00 2 -P9G sp2_sp2_12 H19 C18 N10 PT1 0.000 5.00 2 -P9G P_sp2_sp2_97 C11 C12 C13 C14 0.000 10.00 2 -P9G P_sp2_sp2_98 C11 C12 C13 C18 180.000 10.00 2 -P9G P_sp2_sp2_99 H20 C12 C13 C14 180.000 10.00 2 -P9G P_sp2_sp2_100 H20 C12 C13 C18 0.000 10.00 2 -P9G sp3_sp3_55 OP1 P OP3 H29 180.000 10.00 3 -P9G sp3_sp3_56 O5' P OP3 H29 -60.000 10.00 3 -P9G sp3_sp3_57 OP2 P OP3 H29 60.000 10.00 3 +P9G sp3_sp3_31 "C2'" "C3'" "O3'" H1 180.000 10.0 3 +P9G const_83 N7 C8 N9 C4 0.000 0.0 1 +P9G const_86 H11 C8 N9 "C1'" 0.000 0.0 1 +P9G const_71 C5 C4 N9 C8 0.000 0.0 1 +P9G const_74 N3 C4 N9 "C1'" 0.000 0.0 1 +P9G const_77 N9 C8 N7 C5 0.000 0.0 1 +P9G const_75 C4 C5 N7 C8 0.000 0.0 1 +P9G const_87 C4 C5 C6 N1 0.000 0.0 1 +P9G const_90 N7 C5 C6 O6 0.000 0.0 1 +P9G const_55 N3 C4 C5 C6 0.000 0.0 1 +P9G const_58 N9 C4 C5 N7 0.000 0.0 1 +P9G const_67 C5 C6 N1 C2 0.000 0.0 1 +P9G const_70 O6 C6 N1 H12 0.000 0.0 1 +P9G const_63 N3 C2 N1 C6 0.000 0.0 1 +P9G const_66 N2 C2 N1 H12 0.000 0.0 1 +P9G sp2_sp2_79 N1 C2 N2 H13 180.000 5.0 2 +P9G sp2_sp2_82 N3 C2 N2 H14 180.000 5.0 2 +P9G const_61 N1 C2 N3 C4 0.000 0.0 1 +P9G const_59 C5 C4 N3 C2 0.000 0.0 1 +P9G const_91 C13 C18 N10 C16 0.000 0.0 1 +P9G const_21 C15 C16 N10 C18 0.000 0.0 1 +P9G const_31 C14 C13 C18 N10 0.000 0.0 1 +P9G const_34 C12 C13 C18 H19 0.000 0.0 1 +P9G const_93 C11 C12 C13 C14 0.000 0.0 1 +P9G const_96 H20 C12 C13 C18 0.000 0.0 1 +P9G const_sp2_sp2_1 C18 C13 C14 C15 0.000 0.0 1 +P9G const_sp2_sp2_4 C12 C13 C14 C9 0.000 0.0 1 +P9G const_17 C10 C11 C12 C13 0.000 0.0 1 +P9G const_20 H21 C11 C12 H20 0.000 0.0 1 +P9G const_13 C9 C10 C11 C12 0.000 0.0 1 +P9G const_16 H22 C10 C11 H21 0.000 0.0 1 +P9G const_sp2_sp2_9 C11 C10 C9 C14 0.000 0.0 1 +P9G const_12 H22 C10 C9 H27 0.000 0.0 1 +P9G sp3_sp3_50 "C5'" "O5'" P OP1 -60.000 10.0 3 +P9G const_35 C15 C16 C22 C21 0.000 0.0 1 +P9G const_38 N10 C16 C22 H23 0.000 0.0 1 +P9G const_23 C19 C15 C16 C22 0.000 0.0 1 +P9G const_26 C14 C15 C16 N10 0.000 0.0 1 +P9G const_39 C20 C21 C22 C16 0.000 0.0 1 +P9G const_42 H24 C21 C22 H23 0.000 0.0 1 +P9G const_43 C19 C20 C21 C22 0.000 0.0 1 +P9G const_46 H25 C20 C21 H24 0.000 0.0 1 +P9G const_47 C15 C19 C20 C21 0.000 0.0 1 +P9G const_50 H26 C19 C20 H25 0.000 0.0 1 +P9G const_51 C16 C15 C19 C20 0.000 0.0 1 +P9G const_54 C14 C15 C19 H26 0.000 0.0 1 +P9G const_27 C13 C14 C15 C16 0.000 0.0 1 +P9G const_30 C9 C14 C15 C19 0.000 0.0 1 +P9G const_sp2_sp2_5 C13 C14 C9 C10 0.000 0.0 1 +P9G const_sp2_sp2_8 C15 C14 C9 H27 0.000 0.0 1 +P9G sp3_sp3_46 "C4'" "C5'" "O5'" P 180.000 10.0 3 +P9G sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +P9G sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +P9G sp3_sp3_35 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +P9G sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +P9G sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +P9G sp3_sp3_22 N9 "C1'" "C2'" "C3'" -60.000 10.0 3 +P9G sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +P9G chir_1 "C4'" "O4'" "C3'" "C5'" negative +P9G chir_2 "C1'" "O4'" N9 "C2'" negative +P9G chir_3 "C3'" "O3'" "C4'" "C2'" positive +P9G chir_4 P "O5'" OP1 OP3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -P9G plan-1 C2 0.020 -P9G plan-1 H13 0.020 -P9G plan-1 H14 0.020 -P9G plan-1 N2 0.020 -P9G plan-2 C1' 0.020 -P9G plan-2 C2 0.020 -P9G plan-2 C4 0.020 -P9G plan-2 C5 0.020 -P9G plan-2 C6 0.020 -P9G plan-2 C8 0.020 -P9G plan-2 H11 0.020 -P9G plan-2 H12 0.020 -P9G plan-2 N1 0.020 -P9G plan-2 N2 0.020 -P9G plan-2 N3 0.020 -P9G plan-2 N7 0.020 -P9G plan-2 N9 0.020 -P9G plan-2 O6 0.020 -P9G plan-3 C10 0.020 -P9G plan-3 C11 0.020 -P9G plan-3 C12 0.020 -P9G plan-3 C13 0.020 -P9G plan-3 C14 0.020 -P9G plan-3 C15 0.020 -P9G plan-3 C16 0.020 -P9G plan-3 C18 0.020 -P9G plan-3 C19 0.020 -P9G plan-3 C20 0.020 -P9G plan-3 C21 0.020 -P9G plan-3 C22 0.020 -P9G plan-3 C9 0.020 -P9G plan-3 H19 0.020 -P9G plan-3 H20 0.020 -P9G plan-3 H21 0.020 -P9G plan-3 H22 0.020 -P9G plan-3 H23 0.020 -P9G plan-3 H24 0.020 -P9G plan-3 H25 0.020 -P9G plan-3 H26 0.020 -P9G plan-3 H27 0.020 -P9G plan-3 N10 0.020 +P9G plan-1 "C1'" 0.020 +P9G plan-1 C4 0.020 +P9G plan-1 C5 0.020 +P9G plan-1 C6 0.020 +P9G plan-1 C8 0.020 +P9G plan-1 H11 0.020 +P9G plan-1 N3 0.020 +P9G plan-1 N7 0.020 +P9G plan-1 N9 0.020 +P9G plan-2 C2 0.020 +P9G plan-2 C4 0.020 +P9G plan-2 C5 0.020 +P9G plan-2 C6 0.020 +P9G plan-2 H12 0.020 +P9G plan-2 N1 0.020 +P9G plan-2 N2 0.020 +P9G plan-2 N3 0.020 +P9G plan-2 N7 0.020 +P9G plan-2 N9 0.020 +P9G plan-2 O6 0.020 +P9G plan-3 C12 0.020 +P9G plan-3 C13 0.020 +P9G plan-3 C14 0.020 +P9G plan-3 C15 0.020 +P9G plan-3 C16 0.020 +P9G plan-3 C18 0.020 +P9G plan-3 C19 0.020 +P9G plan-3 C22 0.020 +P9G plan-3 C9 0.020 +P9G plan-3 H19 0.020 +P9G plan-3 N10 0.020 +P9G plan-4 C10 0.020 +P9G plan-4 C11 0.020 +P9G plan-4 C12 0.020 +P9G plan-4 C13 0.020 +P9G plan-4 C14 0.020 +P9G plan-4 C15 0.020 +P9G plan-4 C18 0.020 +P9G plan-4 C9 0.020 +P9G plan-4 H20 0.020 +P9G plan-4 H21 0.020 +P9G plan-4 H22 0.020 +P9G plan-4 H27 0.020 +P9G plan-5 C14 0.020 +P9G plan-5 C15 0.020 +P9G plan-5 C16 0.020 +P9G plan-5 C19 0.020 +P9G plan-5 C20 0.020 +P9G plan-5 C21 0.020 +P9G plan-5 C22 0.020 +P9G plan-5 H23 0.020 +P9G plan-5 H24 0.020 +P9G plan-5 H25 0.020 +P9G plan-5 H26 0.020 +P9G plan-5 N10 0.020 +P9G plan-6 C2 0.020 +P9G plan-6 H13 0.020 +P9G plan-6 H14 0.020 +P9G plan-6 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +P9G ring-1 C4' NO +P9G ring-1 O4' NO +P9G ring-1 C1' NO +P9G ring-1 C2' NO +P9G ring-1 C3' NO +P9G ring-2 N9 YES +P9G ring-2 C8 YES +P9G ring-2 N7 YES +P9G ring-2 C5 YES +P9G ring-2 C4 YES +P9G ring-3 C5 YES +P9G ring-3 C6 YES +P9G ring-3 N1 YES +P9G ring-3 C2 YES +P9G ring-3 N3 YES +P9G ring-3 C4 YES +P9G ring-4 N10 YES +P9G ring-4 C18 YES +P9G ring-4 C13 YES +P9G ring-4 C16 YES +P9G ring-4 C15 YES +P9G ring-4 C14 YES +P9G ring-5 C13 YES +P9G ring-5 C12 YES +P9G ring-5 C11 YES +P9G ring-5 C10 YES +P9G ring-5 C14 YES +P9G ring-5 C9 YES +P9G ring-6 C16 YES +P9G ring-6 C22 YES +P9G ring-6 C21 YES +P9G ring-6 C20 YES +P9G ring-6 C19 YES +P9G ring-6 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P9G acedrg 289 "dictionary generator" +P9G acedrg_database 12 "data source" +P9G rdkit 2019.09.1 "Chemoinformatics tool" +P9G servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +P9G servalcat 0.4.62 'optimization tool' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +P9G DNA/RNA H1 HO3' diff --git a/p/PC4.cif b/p/PC4.cif index 8f955eca18..8b88aaa636 100644 --- a/p/PC4.cif +++ b/p/PC4.cif @@ -7,49 +7,211 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PC4 PC4 'TETRACHLOROPLATINATE(II) ' NON-POLYMER 5 5 . +PC4 PC4 pc4 NON-POLYMER 1 1 '.' data_comp_PC4 +_chem_comp.id PC4 +_chem_comp.name TETRACHLOROPLATINATE(II) +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cl4 Pt" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -2 +_chem_comp.pdbx_initial_date 2004-02-19 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 336.890 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code PC4 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 2FYF +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -PC4 CL4 CL CL 0.000 0.000 0.000 0.000 -PC4 PT PT PT -2.000 1.965 0.340 1.158 -PC4 CL1 CL CL 0.000 0.550 1.109 2.483 -PC4 CL2 CL CL 0.000 3.525 0.887 2.677 -PC4 CL3 CL CL 0.000 3.509 -0.051 -0.423 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -PC4 CL4 n/a PT START -PC4 PT CL4 CL3 . -PC4 CL1 PT . . -PC4 CL2 PT . . -PC4 CL3 PT . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +PC4 PT PT PT PT -2 0 N N N N N N 42.354 47.435 24.380 PT PC4 1 +PC4 CL1 CL1 CL CL 0 0 N N N N N N 40.357 47.022 24.818 CL1 PC4 2 +PC4 CL2 CL2 CL CL 0 0 N N N N N N 42.310 48.903 26.077 CL2 PC4 3 +PC4 CL3 CL3 CL CL 0 0 N N N N N N 44.325 48.210 23.637 CL3 PC4 4 +PC4 CL4 CL4 CL CL 0 0 N N N N N N 41.843 45.838 22.796 CL4 PC4 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PC4 CL1 PT single 2.425 0.020 2.425 0.020 -PC4 CL2 PT single 2.425 0.020 2.425 0.020 -PC4 CL3 PT single 2.425 0.020 2.425 0.020 -PC4 PT CL4 single 2.425 0.020 2.425 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +PC4 PT CL1 SING N N 1 2.31 0.01 2.31 0.01 +PC4 PT CL2 SING N N 2 2.31 0.01 2.31 0.01 +PC4 PT CL3 SING N N 3 2.31 0.01 2.31 0.01 +PC4 PT CL4 SING N N 4 2.31 0.01 2.31 0.01 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +PC4 SMILES ACDLabs 10.04 Cl[Pt-2](Cl)(Cl)Cl +PC4 SMILES_CANONICAL CACTVS 3.341 Cl[Pt--](Cl)(Cl)Cl +PC4 SMILES CACTVS 3.341 Cl[Pt--](Cl)(Cl)Cl +PC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cl[Pt-2](Cl)(Cl)Cl +PC4 SMILES "OpenEye OEToolkits" 1.5.0 Cl[Pt-2](Cl)(Cl)Cl +PC4 InChI InChI 1.03 InChI=1S/4ClH.Pt/h4*1H;/q;;;;+2/p-4 +PC4 InChIKey InChI 1.03 SVZRVTAEYVVVPM-UHFFFAOYSA-J + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +PC4 "SYSTEMATIC NAME" ACDLabs 10.04 tetrachloroplatinate(2-) +PC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrachloroplatinum + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +PC4 'Create component' 2004-02-19 RCSB +PC4 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +PC4 PT Pt -0.001 -0.220 1 +PC4 CL1 Cl 0.753 1.077 2 +PC4 CL2 Cl -0.747 1.081 3 +PC4 CL3 Cl 1.296 -0.973 4 +PC4 CL4 Cl -1.302 -0.966 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +PC4 PT CL1 SINGLE NONE 1 +PC4 PT CL2 SINGLE NONE 2 +PC4 PT CL3 SINGLE NONE 3 +PC4 PT CL4 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id PC4 +_pdbe_chem_comp_rdkit_properties.exactmw 334.841 +_pdbe_chem_comp_rdkit_properties.amw 336.890 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 49.244 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.755 +_pdbe_chem_comp_rdkit_properties.CrippenMR 23.412 +_pdbe_chem_comp_rdkit_properties.chi0v 7.124 +_pdbe_chem_comp_rdkit_properties.chi1v 11.740 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.828 +_pdbe_chem_comp_rdkit_properties.chi1n 0.478 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.848 +_pdbe_chem_comp_rdkit_properties.kappa1 6.848 +_pdbe_chem_comp_rdkit_properties.kappa2 2.232 +_pdbe_chem_comp_rdkit_properties.kappa3 25.352 +_pdbe_chem_comp_rdkit_properties.Phi 3.057 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +PC4 UniChem PDBe PC4 +PC4 UniChem ChEBI 30118 +PC4 UniChem eMolecules 10474902 +PC4 UniChem 'PubChem TPHARMA' 26692003 +PC4 UniChem ACTor 13965-91-8 +PC4 UniChem BindingDb 50164081 +PC4 UniChem PubChem 61441 +PC4 UniChem PubChem 119233 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +PC4 PT 0.010 0.001 -0.038 ETKDGv3 1 +PC4 CL1 1.502 1.803 0.191 ETKDGv3 2 +PC4 CL2 -1.827 1.483 -0.174 ETKDGv3 3 +PC4 CL3 -1.513 -1.786 0.191 ETKDGv3 4 +PC4 CL4 1.828 -1.502 -0.170 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +220,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PC4 CL4 PT CL1 90.000 3.000 -PC4 CL4 PT CL2 180.000 3.000 -PC4 CL4 PT CL3 90.000 3.000 -PC4 CL1 PT CL2 90.000 3.000 -PC4 CL1 PT CL3 180.000 3.000 -PC4 CL2 PT CL3 90.000 3.000 +PC4 CL3 PT CL4 90.003 0.713 +PC4 CL3 PT CL2 90.003 0.713 +PC4 CL3 PT CL1 179.618 0.904 +PC4 CL4 PT CL2 179.618 0.904 +PC4 CL4 PT CL1 90.003 0.713 +PC4 CL2 PT CL1 90.003 0.713 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -PC4 chir_01 PT CL4 CL2 CL1 cross2 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PC4 servalcat 0.4.62 'optimization tool' diff --git a/p/PCD.cif b/p/PCD.cif index f99bad59ae..bd0f6d9f87 100644 --- a/p/PCD.cif +++ b/p/PCD.cif @@ -7,90 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PCD PCD '(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE' NON-POLYMER 72 48 . +PCD PCD "(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V)" NON-POLYMER 71 47 . data_comp_PCD + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCD OM1 O O 0.000 0.000 0.000 0.000 -PCD MO MO MO 0.000 1.563 -0.610 0.048 -PCD "S8'" S S2 0.000 1.261 -2.711 -1.155 -PCD OM2 O O 0.000 1.633 -1.576 1.442 -PCD OR1 O O 0.000 3.072 0.870 0.908 -PCD HR12 H H 0.000 3.514 0.289 1.517 -PCD HR11 H H 0.000 3.191 1.688 1.377 -PCD "S7'" S S2 0.000 2.272 0.040 -2.060 -PCD "C7'" C C 0.000 1.795 -1.119 -3.316 -PCD "C8'" C C 0.000 1.253 -2.293 -2.894 -PCD "C6'" C CH1 0.000 1.934 -0.877 -4.810 -PCD "H6'" H H 0.000 2.914 -0.418 -5.003 -PCD "N5'" N NH1 0.000 0.880 0.157 -4.991 -PCD "H5'" H H 0.000 0.448 0.715 -4.269 -PCD C4A C CR6 0.000 0.605 0.200 -6.373 -PCD "C4'" C CR6 0.000 -0.192 1.221 -6.832 -PCD "O4'" O OH1 0.000 -0.786 2.238 -6.120 -PCD "H4'" H H 0.000 -1.289 2.806 -6.721 -PCD "N3'" N NRD6 0.000 -0.632 1.542 -8.073 -PCD "C2'" C CR6 0.000 -0.226 0.719 -9.079 -PCD "N2'" N NH2 0.000 -0.369 0.598 -10.417 -PCD "H2'1" H H 0.000 0.079 -0.163 -10.905 -PCD "H2'2" H H 0.000 -0.924 1.270 -10.927 -PCD "N1'" N NRD6 0.000 0.576 -0.370 -8.818 -PCD C4B C CR6 0.000 0.922 -0.548 -7.536 -PCD "N8'" N NH1 0.000 1.715 -1.555 -6.933 -PCD "H8'" H H 0.000 2.379 -1.945 -7.586 -PCD C7 C CH1 0.000 1.826 -2.173 -5.629 -PCD H7 H H 0.000 2.700 -2.832 -5.527 -PCD "O9'" O O2 0.000 0.602 -2.775 -5.208 -PCD "C9'" C CH1 0.000 0.653 -3.303 -3.885 -PCD "H9'" H H 0.000 1.267 -4.213 -3.885 -PCD C10 C CH2 0.000 -0.763 -3.670 -3.581 -PCD H102 H H 0.000 -1.311 -2.739 -3.420 -PCD H101 H H 0.000 -0.754 -4.251 -2.656 -PCD O3B O O2 0.000 -1.387 -4.414 -4.597 -PCD PB P P 0.000 -2.133 -5.753 -4.330 -PCD O1B O OP -0.500 -2.303 -6.056 -2.888 -PCD O2B O OP -0.500 -2.906 -5.988 -5.573 -PCD O3A O O2 0.000 -0.871 -6.653 -4.696 -PCD PA P P 0.000 -0.658 -8.176 -5.315 -PCD O1A O OP -0.500 -1.395 -9.186 -4.517 -PCD O2A O OP -0.500 0.759 -8.585 -5.160 -PCD "O5'" O O2 0.000 -1.010 -8.320 -6.869 -PCD "C5'" C CH2 0.000 -0.779 -7.093 -7.595 -PCD "H5'2" H H 0.000 0.266 -6.815 -7.743 -PCD "H5'1" H H 0.000 -1.341 -6.222 -7.251 -PCD C4D C CH1 0.000 -1.380 -7.604 -8.943 -PCD H4D H H 0.000 -1.357 -6.739 -9.621 -PCD "C3'" C CH1 0.000 -2.900 -8.000 -8.818 -PCD "H3'" H H 0.000 -3.435 -7.858 -7.869 -PCD "O3'" O OH1 0.000 -3.538 -7.735 -10.035 -PCD H3O1 H H 0.000 -3.883 -6.834 -10.020 -PCD C2D C CH1 0.000 -2.565 -9.430 -9.323 -PCD "H2'" H H 0.000 -2.345 -9.758 -8.297 -PCD "O2'" O OH1 0.000 -3.604 -10.393 -9.431 -PCD H2O1 H H 0.000 -4.431 -10.008 -9.113 -PCD O4D O O2 0.000 -0.578 -8.611 -9.577 -PCD "C1'" C CH1 0.000 -1.172 -9.885 -9.791 -PCD "H1'" H H 0.000 -1.247 -10.001 -10.881 -PCD N1 N NR6 0.000 -0.529 -11.092 -9.307 -PCD C6 C CR16 0.000 -0.047 -11.100 -8.053 -PCD H6 H H 0.000 -0.119 -10.223 -7.421 -PCD C5 C CR16 0.000 0.536 -12.249 -7.600 -PCD H5 H H 0.000 0.937 -12.279 -6.595 -PCD C4 C CR6 0.000 0.634 -13.465 -8.462 -PCD N4 N NH2 0.000 1.179 -14.582 -8.056 -PCD H41 H H 0.000 1.218 -15.361 -8.683 -PCD H42 H H 0.000 1.546 -14.636 -7.126 -PCD N3 N NRD6 0.000 0.114 -13.300 -9.690 -PCD C2 C CR6 0.000 -0.461 -12.166 -10.148 -PCD O2 O O 0.000 -0.886 -12.218 -11.313 +PCD MO MO MO MO 6.00 45.895 133.471 91.551 +PCD N1 N1 N NR6 0 52.999 122.670 94.307 +PCD C2 C2 C CR6 0 54.047 121.743 94.199 +PCD N3 N3 N NRD6 0 53.749 120.427 94.061 +PCD C4 C4 C CR6 0 52.476 120.009 94.022 +PCD C5 C5 C CR16 0 51.402 120.934 94.124 +PCD C6 C6 C CR16 0 51.705 122.234 94.260 +PCD O2 O2 O O 0 55.222 122.133 94.234 +PCD N4 N4 N NH2 0 52.250 118.707 93.884 +PCD "C1'" C1' C CH1 0 53.344 124.123 94.454 +PCD C2D C2D C CH1 0 53.362 124.922 93.137 +PCD "O2'" O2' O OH1 0 53.356 124.064 92.009 +PCD "C3'" C3' C CH1 0 52.085 125.771 93.245 +PCD C4D C4D C CH1 0 51.923 125.961 94.759 +PCD O4D O4D O O2 0 52.418 124.730 95.330 +PCD "O3'" O3' O OH1 0 52.248 127.015 92.572 +PCD "C5'" C5' C CH2 0 50.523 126.246 95.255 +PCD "O5'" O5' O O2 0 49.672 125.079 95.069 +PCD PA PA P P 0 48.095 125.264 95.281 +PCD O1A O1A O O 0 47.437 123.941 95.140 +PCD O2A O2A O OP -1 47.816 126.046 96.514 +PCD O3A O3A O O2 0 47.704 126.153 94.004 +PCD PB PB P P 0 47.872 125.916 92.431 +PCD O1B O1B O O 0 46.548 126.053 91.772 +PCD O2B O2B O OP -1 48.613 124.646 92.227 +PCD O3B O3B O O2 0 48.864 127.113 92.045 +PCD C10 C10 C CH2 0 48.437 128.465 91.735 +PCD "C9'" C9' C CH1 0 48.506 129.357 92.970 +PCD "C8'" C8' C CR6 0 48.065 130.778 92.668 +PCD "S8'" S8' S S1 -1 46.611 131.289 92.040 +PCD "C7'" C7' C CR6 0 48.842 131.845 92.908 +PCD "S7'" S7' S S1 -1 48.066 133.230 92.439 +PCD "C6'" C6' C CH1 0 50.231 131.752 93.538 +PCD C7 C7 C CH1 0 50.420 130.371 94.241 +PCD "O9'" O9' O O2 0 49.866 129.302 93.450 +PCD "N5'" N5' N NR16 0 51.279 132.009 92.549 +PCD C4A C4A C CR66 0 52.557 131.476 92.660 +PCD "N8'" N8' N NR16 0 51.824 130.069 94.473 +PCD C4B C4B C CR66 0 52.803 130.490 93.627 +PCD "N1'" N1' N NRD6 0 54.036 129.952 93.773 +PCD "C2'" C2' C CR6 0 55.005 130.372 92.935 +PCD "N2'" N2' N NH2 0 56.226 129.829 93.068 +PCD "N3'" N3' N NRD6 0 54.832 131.309 91.968 +PCD "C4'" C4' C CR6 0 53.622 131.862 91.813 +PCD "O4'" O4' O OH1 0 53.402 132.802 90.869 +PCD OR1 OR1 O OH2 0 45.779 135.114 91.312 +PCD OM2 OM2 O O -2 44.373 133.222 90.933 +PCD OM1 OM1 O O -2 45.276 133.575 93.089 +PCD H5 H5 H H 0 50.505 120.646 94.097 +PCD H6 H6 H H 0 51.013 122.862 94.327 +PCD H42 H42 H H 0 52.924 118.149 93.823 +PCD H41 H41 H H 0 51.430 118.396 93.855 +PCD "H1'" H1' H H 0 54.249 124.213 94.853 +PCD "H2'" H2' H H 0 54.154 125.505 93.111 +PCD H2O1 H2O1 H H 0 53.491 124.497 91.300 +PCD "H3'" H3' H H 0 51.319 125.271 92.858 +PCD H4D H4D H H 0 52.507 126.708 95.057 +PCD H3O1 H3O1 H H 0 51.513 127.421 92.514 +PCD "H5'2" H5'2 H H 0 50.147 127.018 94.762 +PCD "H5'1" H5'1 H H 0 50.558 126.482 96.217 +PCD H102 H102 H H 0 47.516 128.459 91.395 +PCD H101 H101 H H 0 49.013 128.844 91.036 +PCD "H9'" H9' H H 0 47.897 128.989 93.664 +PCD "H6'" H6' H H 0 50.297 132.446 94.243 +PCD H7 H7 H H 0 49.964 130.391 95.119 +PCD "H5'" H5' H H 0 51.119 132.549 91.885 +PCD "H8'" H8' H H 0 52.049 129.546 95.149 +PCD "H2'2" H2'2 H H 0 56.879 130.082 92.538 +PCD "H2'1" H2'1 H H 0 56.372 129.221 93.684 +PCD "H4'" H4' H H 0 54.106 132.967 90.406 +PCD HR11 HR11 H H 0 45.032 135.447 91.591 +PCD HR12 HR12 H H 0 45.839 135.286 90.468 loop_ _chem_comp_tree.comp_id @@ -98,171 +100,248 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PCD OM1 n/a MO START -PCD MO OM1 "S7'" . -PCD "S8'" MO . . -PCD OM2 MO . . -PCD OR1 MO HR11 . -PCD HR12 OR1 . . -PCD HR11 OR1 . . -PCD "S7'" MO "C7'" . -PCD "C7'" "S7'" "C6'" . -PCD "C8'" "C7'" . . -PCD "C6'" "C7'" "N5'" . -PCD "H6'" "C6'" . . -PCD "N5'" "C6'" C4A . -PCD "H5'" "N5'" . . -PCD C4A "N5'" "C4'" . -PCD "C4'" C4A "N3'" . -PCD "O4'" "C4'" "H4'" . -PCD "H4'" "O4'" . . -PCD "N3'" "C4'" "C2'" . -PCD "C2'" "N3'" "N1'" . -PCD "N2'" "C2'" "H2'2" . -PCD "H2'1" "N2'" . . -PCD "H2'2" "N2'" . . -PCD "N1'" "C2'" C4B . -PCD C4B "N1'" "N8'" . -PCD "N8'" C4B C7 . -PCD "H8'" "N8'" . . -PCD C7 "N8'" "O9'" . -PCD H7 C7 . . -PCD "O9'" C7 "C9'" . -PCD "C9'" "O9'" C10 . -PCD "H9'" "C9'" . . -PCD C10 "C9'" O3B . -PCD H102 C10 . . -PCD H101 C10 . . -PCD O3B C10 PB . -PCD PB O3B O3A . -PCD O1B PB . . -PCD O2B PB . . -PCD O3A PB PA . -PCD PA O3A "O5'" . -PCD O1A PA . . -PCD O2A PA . . -PCD "O5'" PA "C5'" . -PCD "C5'" "O5'" C4D . -PCD "H5'2" "C5'" . . -PCD "H5'1" "C5'" . . -PCD C4D "C5'" O4D . -PCD H4D C4D . . -PCD "C3'" C4D C2D . -PCD "H3'" "C3'" . . -PCD "O3'" "C3'" H3O1 . -PCD H3O1 "O3'" . . -PCD C2D "C3'" "O2'" . -PCD "H2'" C2D . . -PCD "O2'" C2D H2O1 . -PCD H2O1 "O2'" . . -PCD O4D C4D "C1'" . -PCD "C1'" O4D N1 . -PCD "H1'" "C1'" . . -PCD N1 "C1'" C6 . -PCD C6 N1 C5 . -PCD H6 C6 . . -PCD C5 C6 C4 . -PCD H5 C5 . . -PCD C4 C5 N3 . -PCD N4 C4 H42 . -PCD H41 N4 . . -PCD H42 N4 . . -PCD N3 C4 C2 . -PCD C2 N3 O2 . -PCD O2 C2 . END -PCD N1 C2 . ADD -PCD "C1'" C2D . ADD -PCD "C9'" "C8'" . ADD -PCD "C8'" "S8'" . ADD -PCD "C6'" C7 . ADD -PCD C4A C4B . ADD +PCD OM1 n/a MO START +PCD MO OM1 "S7'" . +PCD "S8'" MO . . +PCD OM2 MO . . +PCD OR1 MO HR11 . +PCD HR12 OR1 . . +PCD HR11 OR1 . . +PCD "S7'" MO "C7'" . +PCD "C7'" "S7'" "C6'" . +PCD "C8'" "C7'" . . +PCD "C6'" "C7'" "N5'" . +PCD "H6'" "C6'" . . +PCD "N5'" "C6'" C4A . +PCD "H5'" "N5'" . . +PCD C4A "N5'" "C4'" . +PCD "C4'" C4A "N3'" . +PCD "O4'" "C4'" "H4'" . +PCD "H4'" "O4'" . . +PCD "N3'" "C4'" "C2'" . +PCD "C2'" "N3'" "N1'" . +PCD "N2'" "C2'" "H2'2" . +PCD "H2'1" "N2'" . . +PCD "H2'2" "N2'" . . +PCD "N1'" "C2'" C4B . +PCD C4B "N1'" "N8'" . +PCD "N8'" C4B C7 . +PCD "H8'" "N8'" . . +PCD C7 "N8'" "O9'" . +PCD H7 C7 . . +PCD "O9'" C7 "C9'" . +PCD "C9'" "O9'" C10 . +PCD "H9'" "C9'" . . +PCD C10 "C9'" O3B . +PCD H102 C10 . . +PCD H101 C10 . . +PCD O3B C10 PB . +PCD PB O3B O3A . +PCD O1B PB . . +PCD O2B PB . . +PCD O3A PB PA . +PCD PA O3A "O5'" . +PCD O1A PA . . +PCD O2A PA . . +PCD "O5'" PA "C5'" . +PCD "C5'" "O5'" C4D . +PCD "H5'2" "C5'" . . +PCD "H5'1" "C5'" . . +PCD C4D "C5'" O4D . +PCD H4D C4D . . +PCD "C3'" C4D C2D . +PCD "H3'" "C3'" . . +PCD "O3'" "C3'" H3O1 . +PCD H3O1 "O3'" . . +PCD C2D "C3'" "O2'" . +PCD "H2'" C2D . . +PCD "O2'" C2D H2O1 . +PCD H2O1 "O2'" . . +PCD O4D C4D "C1'" . +PCD "C1'" O4D N1 . +PCD "H1'" "C1'" . . +PCD N1 "C1'" C6 . +PCD C6 N1 C5 . +PCD H6 C6 . . +PCD C5 C6 C4 . +PCD H5 C5 . . +PCD C4 C5 N3 . +PCD N4 C4 H42 . +PCD H41 N4 . . +PCD H42 N4 . . +PCD N3 C4 C2 . +PCD C2 N3 O2 . +PCD O2 C2 . END +PCD N1 C2 . ADD +PCD "C1'" C2D . ADD +PCD "C9'" "C8'" . ADD +PCD "C8'" "S8'" . ADD +PCD "C6'" C7 . ADD +PCD C4A C4B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PCD N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<2>,2|C<4>,2|H<1>} +PCD C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +PCD N3 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>} +PCD C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +PCD C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|C<4>} +PCD C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +PCD O2 O(C[6a]N[6a]2) +PCD N4 N(C[6a]C[6a]N[6a])(H)2 +PCD "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>} +PCD C2D C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +PCD "O2'" O(C[5]C[5]2H)(H) +PCD "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +PCD C4D C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +PCD O4D O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +PCD "O3'" O(C[5]C[5]2H)(H) +PCD "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +PCD "O5'" O(CC[5]HH)(PO3) +PCD PA P(OC)(OP)(O)2 +PCD O1A O(PO3) +PCD O2A O(PO3) +PCD O3A O(PO3)2 +PCD PB P(OC)(OP)(O)2 +PCD O1B O(PO3) +PCD O2B O(PO3) +PCD O3B O(CC[6]HH)(PO3) +PCD C10 C(C[6]C[6]O[6]H)(OP)(H)2 +PCD "C9'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +PCD "C8'" C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +PCD "S8'" S(C[6]C[6]2) +PCD "C7'" C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PCD "S7'" S(C[6]C[6,6]C[6]) +PCD "C6'" C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +PCD C7 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +PCD "O9'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +PCD "N5'" N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|S<1>,2|N<2>,2|O<2>} +PCD C4A C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,2|H<1>} +PCD "N8'" N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PCD C4B C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>,2|O<2>} +PCD "N1'" N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +PCD "C2'" C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NHH){1|C<3>,1|N<3>,1|O<2>} +PCD "N2'" N(C[6a]N[6a]2)(H)2 +PCD "N3'" N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N){1|C<3>,1|N<3>} +PCD "C4'" C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(OH){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PCD "O4'" O(C[6a]C[6,6a]N[6a])(H) +PCD OR1 O(H)2 +PCD OM2 O +PCD OM1 O +PCD H5 H(C[6a]C[6a]2) +PCD H6 H(C[6a]C[6a]N[6a]) +PCD H42 H(NC[6a]H) +PCD H41 H(NC[6a]H) +PCD "H1'" H(C[5]N[6a]C[5]O[5]) +PCD "H2'" H(C[5]C[5]2O) +PCD H2O1 H(OC[5]) +PCD "H3'" H(C[5]C[5]2O) +PCD H4D H(C[5]C[5]O[5]C) +PCD H3O1 H(OC[5]) +PCD "H5'2" H(CC[5]HO) +PCD "H5'1" H(CC[5]HO) +PCD H102 H(CC[6]HO) +PCD H101 H(CC[6]HO) +PCD "H9'" H(C[6]C[6]O[6]C) +PCD "H6'" H(C[6,6]C[6,6]C[6]N[6]) +PCD H7 H(C[6,6]C[6,6]N[6]O[6]) +PCD "H5'" H(N[6]C[6,6a]C[6,6]) +PCD "H8'" H(N[6]C[6,6a]C[6,6]) +PCD "H2'2" H(NC[6a]H) +PCD "H2'1" H(NC[6a]H) +PCD "H4'" H(OC[6a]) +PCD HR11 H(OH) +PCD HR12 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCD N1 C2 single 1.410 0.020 1.410 0.020 -PCD C6 N1 single 1.337 0.020 1.337 0.020 -PCD N1 "C1'" single 1.465 0.020 1.465 0.020 -PCD C2 N3 single 1.350 0.020 1.350 0.020 -PCD O2 C2 double 1.250 0.020 1.250 0.020 -PCD N3 C4 double 1.350 0.020 1.350 0.020 -PCD C4 C5 single 1.390 0.020 1.390 0.020 -PCD N4 C4 single 1.355 0.020 1.355 0.020 -PCD C5 C6 double 1.390 0.020 1.390 0.020 -PCD H5 C5 single 1.082 0.013 0.975 0.010 -PCD H6 C6 single 1.082 0.013 0.975 0.010 -PCD H42 N4 single 1.016 0.010 0.899 0.007 -PCD H41 N4 single 1.016 0.010 0.899 0.007 -PCD "C1'" C2D single 1.524 0.020 1.524 0.020 -PCD "C1'" O4D single 1.426 0.020 1.426 0.020 -PCD "H1'" "C1'" single 1.089 0.010 0.989 0.005 -PCD "O2'" C2D single 1.432 0.020 1.432 0.020 -PCD C2D "C3'" single 1.524 0.020 1.524 0.020 -PCD "H2'" C2D single 1.089 0.010 0.989 0.005 -PCD H2O1 "O2'" single 0.970 0.012 0.839 0.014 -PCD "C3'" C4D single 1.524 0.020 1.524 0.020 -PCD "O3'" "C3'" single 1.432 0.020 1.432 0.020 -PCD "H3'" "C3'" single 1.089 0.010 0.989 0.005 -PCD O4D C4D single 1.426 0.020 1.426 0.020 -PCD C4D "C5'" single 1.524 0.020 1.524 0.020 -PCD H4D C4D single 1.089 0.010 0.989 0.005 -PCD H3O1 "O3'" single 0.970 0.012 0.839 0.014 -PCD "C5'" "O5'" single 1.426 0.020 1.426 0.020 -PCD "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -PCD "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -PCD "O5'" PA single 1.610 0.020 1.610 0.020 -PCD O1A PA deloc 1.510 0.020 1.510 0.020 -PCD O2A PA deloc 1.510 0.020 1.510 0.020 -PCD PA O3A single 1.610 0.020 1.610 0.020 -PCD O3A PB single 1.610 0.020 1.610 0.020 -PCD O1B PB deloc 1.510 0.020 1.510 0.020 -PCD O2B PB deloc 1.510 0.020 1.510 0.020 -PCD PB O3B single 1.610 0.020 1.610 0.020 -PCD O3B C10 single 1.426 0.020 1.426 0.020 -PCD C10 "C9'" single 1.524 0.020 1.524 0.020 -PCD H102 C10 single 1.089 0.010 0.989 0.005 -PCD H101 C10 single 1.089 0.010 0.989 0.005 -PCD "C9'" "C8'" single 1.500 0.020 1.500 0.020 -PCD "C9'" "O9'" single 1.426 0.020 1.426 0.020 -PCD "H9'" "C9'" single 1.089 0.010 0.989 0.005 -PCD "C8'" "S8'" single 1.665 0.020 1.665 0.020 -PCD "C8'" "C7'" double 1.330 0.020 1.330 0.020 -PCD "S8'" MO single 2.325 0.020 2.325 0.020 -PCD "C7'" "S7'" single 1.665 0.020 1.665 0.020 -PCD "C6'" "C7'" single 1.500 0.020 1.500 0.020 -PCD "S7'" MO single 2.325 0.020 2.325 0.020 -PCD "C6'" C7 single 1.524 0.020 1.524 0.020 -PCD "N5'" "C6'" single 1.450 0.020 1.450 0.020 -PCD "H6'" "C6'" single 1.089 0.010 0.989 0.005 -PCD "O9'" C7 single 1.426 0.020 1.426 0.020 -PCD C7 "N8'" single 1.450 0.020 1.450 0.020 -PCD H7 C7 single 1.089 0.010 0.989 0.005 -PCD C4A "N5'" single 1.350 0.020 1.350 0.020 -PCD "H5'" "N5'" single 1.016 0.010 0.899 0.007 -PCD C4A C4B double 1.487 0.020 1.487 0.020 -PCD "C4'" C4A single 1.487 0.020 1.487 0.020 -PCD "N8'" C4B single 1.350 0.020 1.350 0.020 -PCD "H8'" "N8'" single 1.016 0.010 0.899 0.007 -PCD C4B "N1'" single 1.350 0.020 1.350 0.020 -PCD "N1'" "C2'" double 1.350 0.020 1.350 0.020 -PCD "N2'" "C2'" single 1.355 0.020 1.355 0.020 -PCD "C2'" "N3'" single 1.350 0.020 1.350 0.020 -PCD "H2'2" "N2'" single 1.016 0.010 0.899 0.007 -PCD "H2'1" "N2'" single 1.016 0.010 0.899 0.007 -PCD "N3'" "C4'" double 1.350 0.020 1.350 0.020 -PCD "O4'" "C4'" single 1.362 0.020 1.362 0.020 -PCD "H4'" "O4'" single 0.970 0.012 0.839 0.014 -PCD OR1 MO single 1.865 0.020 1.865 0.020 -PCD OM2 MO double 1.865 0.020 1.865 0.020 -PCD MO OM1 double 1.865 0.020 1.865 0.020 -PCD HR11 OR1 single 0.970 0.012 0.839 0.014 -PCD HR12 OR1 single 0.970 0.012 0.839 0.014 +PCD "S8'" MO SING n 2.37 0.1 2.37 0.1 +PCD "S7'" MO SING n 2.37 0.1 2.37 0.1 +PCD MO OR1 SING n 1.66 0.02 1.66 0.02 +PCD MO OM2 DOUB n 1.66 0.02 1.66 0.02 +PCD MO OM1 DOUB n 1.66 0.02 1.66 0.02 +PCD N1 C2 SINGLE y 1.398 0.0100 1.398 0.0100 +PCD N1 C6 SINGLE y 1.361 0.0100 1.361 0.0100 +PCD N1 "C1'" SINGLE n 1.489 0.0100 1.489 0.0100 +PCD C2 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +PCD C2 O2 DOUBLE n 1.238 0.0116 1.238 0.0116 +PCD N3 C4 DOUBLE y 1.341 0.0104 1.341 0.0104 +PCD C4 C5 SINGLE y 1.422 0.0101 1.422 0.0101 +PCD C4 N4 SINGLE n 1.326 0.0110 1.326 0.0110 +PCD C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100 +PCD "C1'" C2D SINGLE n 1.533 0.0100 1.533 0.0100 +PCD "C1'" O4D SINGLE n 1.408 0.0100 1.408 0.0100 +PCD C2D "O2'" SINGLE n 1.415 0.0100 1.415 0.0100 +PCD C2D "C3'" SINGLE n 1.534 0.0111 1.534 0.0111 +PCD "C3'" C4D SINGLE n 1.532 0.0100 1.532 0.0100 +PCD "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +PCD C4D O4D SINGLE n 1.445 0.0100 1.445 0.0100 +PCD C4D "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 +PCD "C5'" "O5'" SINGLE n 1.445 0.0200 1.445 0.0200 +PCD "O5'" PA SINGLE n 1.598 0.0100 1.598 0.0100 +PCD PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 +PCD PA O2A SINGLE n 1.485 0.0100 1.485 0.0100 +PCD PA O3A SINGLE n 1.600 0.0185 1.600 0.0185 +PCD O3A PB SINGLE n 1.600 0.0185 1.600 0.0185 +PCD PB O1B DOUBLE n 1.485 0.0100 1.485 0.0100 +PCD PB O2B SINGLE n 1.485 0.0100 1.485 0.0100 +PCD PB O3B SINGLE n 1.599 0.0103 1.599 0.0103 +PCD O3B C10 SINGLE n 1.442 0.0200 1.442 0.0200 +PCD C10 "C9'" SINGLE n 1.520 0.0171 1.520 0.0171 +PCD "C9'" "C8'" SINGLE n 1.513 0.0100 1.513 0.0100 +PCD "C9'" "O9'" SINGLE n 1.434 0.0121 1.434 0.0121 +PCD "C8'" "S8'" SINGLE n 1.661 0.0166 1.661 0.0166 +PCD "C8'" "C7'" DOUBLE n 1.324 0.0200 1.324 0.0200 +PCD "C7'" "S7'" SINGLE n 1.655 0.0191 1.655 0.0191 +PCD "C7'" "C6'" SINGLE n 1.508 0.0200 1.508 0.0200 +PCD "C6'" C7 SINGLE n 1.539 0.0166 1.539 0.0166 +PCD "C6'" "N5'" SINGLE n 1.458 0.0103 1.458 0.0103 +PCD C7 "O9'" SINGLE n 1.435 0.0100 1.435 0.0100 +PCD C7 "N8'" SINGLE n 1.443 0.0170 1.443 0.0170 +PCD "N5'" C4A SINGLE n 1.374 0.0200 1.374 0.0200 +PCD C4A C4B DOUBLE y 1.409 0.0193 1.409 0.0193 +PCD C4A "C4'" SINGLE y 1.414 0.0200 1.414 0.0200 +PCD "N8'" C4B SINGLE n 1.357 0.0100 1.357 0.0100 +PCD C4B "N1'" SINGLE y 1.355 0.0100 1.355 0.0100 +PCD "N1'" "C2'" DOUBLE y 1.347 0.0100 1.347 0.0100 +PCD "C2'" "N2'" SINGLE n 1.340 0.0121 1.340 0.0121 +PCD "C2'" "N3'" SINGLE y 1.347 0.0182 1.347 0.0182 +PCD "N3'" "C4'" DOUBLE y 1.332 0.0146 1.332 0.0146 +PCD "C4'" "O4'" SINGLE n 1.344 0.0200 1.344 0.0200 +PCD C5 H5 SINGLE n 1.085 0.0150 0.942 0.0165 +PCD C6 H6 SINGLE n 1.085 0.0150 0.938 0.0143 +PCD N4 H42 SINGLE n 1.013 0.0120 0.875 0.0200 +PCD N4 H41 SINGLE n 1.013 0.0120 0.875 0.0200 +PCD "C1'" "H1'" SINGLE n 1.092 0.0100 0.994 0.0122 +PCD C2D "H2'" SINGLE n 1.092 0.0100 0.983 0.0200 +PCD "O2'" H2O1 SINGLE n 0.972 0.0180 0.839 0.0200 +PCD "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 +PCD C4D H4D SINGLE n 1.092 0.0100 0.990 0.0200 +PCD "O3'" H3O1 SINGLE n 0.972 0.0180 0.839 0.0200 +PCD "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 +PCD "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 +PCD C10 H102 SINGLE n 1.092 0.0100 0.982 0.0167 +PCD C10 H101 SINGLE n 1.092 0.0100 0.982 0.0167 +PCD "C9'" "H9'" SINGLE n 1.092 0.0100 0.994 0.0111 +PCD "C6'" "H6'" SINGLE n 1.092 0.0100 0.991 0.0141 +PCD C7 H7 SINGLE n 1.092 0.0100 0.989 0.0184 +PCD "N5'" "H5'" SINGLE n 1.013 0.0120 0.870 0.0100 +PCD "N8'" "H8'" SINGLE n 1.013 0.0120 0.883 0.0200 +PCD "N2'" "H2'2" SINGLE n 1.013 0.0120 0.877 0.0200 +PCD "N2'" "H2'1" SINGLE n 1.013 0.0120 0.877 0.0200 +PCD "O4'" "H4'" SINGLE n 0.966 0.0059 0.857 0.0200 +PCD OR1 HR11 SINGLE n 0.972 0.0180 0.863 0.0200 +PCD OR1 HR12 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -271,143 +350,143 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PCD OM1 MO "S8'" 90.000 3.000 -PCD OM1 MO OM2 90.000 3.000 -PCD OM1 MO OR1 90.000 3.000 -PCD OM1 MO "S7'" 90.000 3.000 -PCD "S8'" MO OM2 144.000 3.000 -PCD "S8'" MO OR1 144.000 3.000 -PCD OM2 MO OR1 72.000 3.000 -PCD "S8'" MO "S7'" 72.000 3.000 -PCD OM2 MO "S7'" 72.000 3.000 -PCD OR1 MO "S7'" 144.000 3.000 -PCD MO "S8'" "C8'" 106.184 3.000 -PCD MO OR1 HR12 120.000 3.000 -PCD MO OR1 HR11 120.000 3.000 -PCD HR12 OR1 HR11 120.000 3.000 -PCD MO "S7'" "C7'" 112.244 3.000 -PCD "S7'" "C7'" "C8'" 120.000 3.000 -PCD "S7'" "C7'" "C6'" 120.000 3.000 -PCD "C8'" "C7'" "C6'" 120.000 3.000 -PCD "C7'" "C8'" "C9'" 120.000 3.000 -PCD "C7'" "C8'" "S8'" 120.000 3.000 -PCD "C9'" "C8'" "S8'" 120.000 3.000 -PCD "C7'" "C6'" "H6'" 108.810 3.000 -PCD "C7'" "C6'" "N5'" 111.600 3.000 -PCD "C7'" "C6'" C7 109.470 3.000 -PCD "H6'" "C6'" "N5'" 108.550 3.000 -PCD "H6'" "C6'" C7 108.340 3.000 -PCD "N5'" "C6'" C7 110.000 3.000 -PCD "C6'" "N5'" "H5'" 118.500 3.000 -PCD "C6'" "N5'" C4A 120.000 3.000 -PCD "H5'" "N5'" C4A 120.000 3.000 -PCD "N5'" C4A "C4'" 120.000 3.000 -PCD "N5'" C4A C4B 120.000 3.000 -PCD "C4'" C4A C4B 120.000 3.000 -PCD C4A "C4'" "O4'" 120.000 3.000 -PCD C4A "C4'" "N3'" 120.000 3.000 -PCD "O4'" "C4'" "N3'" 120.000 3.000 -PCD "C4'" "O4'" "H4'" 109.470 3.000 -PCD "C4'" "N3'" "C2'" 120.000 3.000 -PCD "N3'" "C2'" "N2'" 120.000 3.000 -PCD "N3'" "C2'" "N1'" 120.000 3.000 -PCD "N2'" "C2'" "N1'" 120.000 3.000 -PCD "C2'" "N2'" "H2'1" 120.000 3.000 -PCD "C2'" "N2'" "H2'2" 120.000 3.000 -PCD "H2'1" "N2'" "H2'2" 120.000 3.000 -PCD "C2'" "N1'" C4B 120.000 3.000 -PCD "N1'" C4B "N8'" 120.000 3.000 -PCD "N1'" C4B C4A 120.000 3.000 -PCD "N8'" C4B C4A 120.000 3.000 -PCD C4B "N8'" "H8'" 120.000 3.000 -PCD C4B "N8'" C7 120.000 3.000 -PCD "H8'" "N8'" C7 118.500 3.000 -PCD "N8'" C7 H7 108.550 3.000 -PCD "N8'" C7 "O9'" 109.500 3.000 -PCD "N8'" C7 "C6'" 110.000 3.000 -PCD H7 C7 "O9'" 109.470 3.000 -PCD H7 C7 "C6'" 108.340 3.000 -PCD "O9'" C7 "C6'" 109.470 3.000 -PCD C7 "O9'" "C9'" 111.800 3.000 -PCD "O9'" "C9'" "H9'" 109.470 3.000 -PCD "O9'" "C9'" C10 109.470 3.000 -PCD "O9'" "C9'" "C8'" 109.470 3.000 -PCD "H9'" "C9'" C10 108.340 3.000 -PCD "H9'" "C9'" "C8'" 108.810 3.000 -PCD C10 "C9'" "C8'" 109.470 3.000 -PCD "C9'" C10 H102 109.470 3.000 -PCD "C9'" C10 H101 109.470 3.000 -PCD "C9'" C10 O3B 109.470 3.000 -PCD H102 C10 H101 107.900 3.000 -PCD H102 C10 O3B 109.470 3.000 -PCD H101 C10 O3B 109.470 3.000 -PCD C10 O3B PB 120.500 3.000 -PCD O3B PB O1B 108.200 3.000 -PCD O3B PB O2B 108.200 3.000 -PCD O3B PB O3A 102.600 3.000 -PCD O1B PB O2B 119.900 3.000 -PCD O1B PB O3A 108.200 3.000 -PCD O2B PB O3A 108.200 3.000 -PCD PB O3A PA 120.500 3.000 -PCD O3A PA O1A 108.200 3.000 -PCD O3A PA O2A 108.200 3.000 -PCD O3A PA "O5'" 102.600 3.000 -PCD O1A PA O2A 119.900 3.000 -PCD O1A PA "O5'" 108.200 3.000 -PCD O2A PA "O5'" 108.200 3.000 -PCD PA "O5'" "C5'" 120.500 3.000 -PCD "O5'" "C5'" "H5'2" 109.470 3.000 -PCD "O5'" "C5'" "H5'1" 109.470 3.000 -PCD "O5'" "C5'" C4D 109.470 3.000 -PCD "H5'2" "C5'" "H5'1" 107.900 3.000 -PCD "H5'2" "C5'" C4D 109.470 3.000 -PCD "H5'1" "C5'" C4D 109.470 3.000 -PCD "C5'" C4D H4D 108.340 3.000 -PCD "C5'" C4D "C3'" 111.000 3.000 -PCD "C5'" C4D O4D 109.470 3.000 -PCD H4D C4D "C3'" 108.340 3.000 -PCD H4D C4D O4D 109.470 3.000 -PCD "C3'" C4D O4D 109.470 3.000 -PCD C4D "C3'" "H3'" 108.340 3.000 -PCD C4D "C3'" "O3'" 109.470 3.000 -PCD C4D "C3'" C2D 111.000 3.000 -PCD "H3'" "C3'" "O3'" 109.470 3.000 -PCD "H3'" "C3'" C2D 108.340 3.000 -PCD "O3'" "C3'" C2D 109.470 3.000 -PCD "C3'" "O3'" H3O1 109.470 3.000 -PCD "C3'" C2D "H2'" 108.340 3.000 -PCD "C3'" C2D "O2'" 109.470 3.000 -PCD "C3'" C2D "C1'" 111.000 3.000 -PCD "H2'" C2D "O2'" 109.470 3.000 -PCD "H2'" C2D "C1'" 108.340 3.000 -PCD "O2'" C2D "C1'" 109.470 3.000 -PCD C2D "O2'" H2O1 109.470 3.000 -PCD C4D O4D "C1'" 111.800 3.000 -PCD O4D "C1'" "H1'" 109.470 3.000 -PCD O4D "C1'" N1 109.470 3.000 -PCD O4D "C1'" C2D 109.470 3.000 -PCD "H1'" "C1'" N1 109.470 3.000 -PCD "H1'" "C1'" C2D 108.340 3.000 -PCD N1 "C1'" C2D 109.470 3.000 -PCD "C1'" N1 C6 120.000 3.000 -PCD "C1'" N1 C2 120.000 3.000 -PCD C6 N1 C2 120.000 3.000 -PCD N1 C6 H6 120.000 3.000 -PCD N1 C6 C5 120.000 3.000 -PCD H6 C6 C5 120.000 3.000 -PCD C6 C5 H5 120.000 3.000 -PCD C6 C5 C4 120.000 3.000 -PCD H5 C5 C4 120.000 3.000 -PCD C5 C4 N4 120.000 3.000 -PCD C5 C4 N3 120.000 3.000 -PCD N4 C4 N3 120.000 3.000 -PCD C4 N4 H41 120.000 3.000 -PCD C4 N4 H42 120.000 3.000 -PCD H41 N4 H42 120.000 3.000 -PCD C4 N3 C2 120.000 3.000 -PCD N3 C2 O2 120.000 3.000 -PCD N3 C2 N1 120.000 3.000 -PCD O2 C2 N1 120.000 3.000 +PCD MO "S8'" "C8'" 180.00 5.0 +PCD MO "S7'" "C7'" 180.00 5.0 +PCD MO OR1 HR11 109.47 5.0 +PCD MO OR1 HR12 109.47 5.0 +PCD C2 N1 C6 120.608 1.50 +PCD C2 N1 "C1'" 118.289 3.00 +PCD C6 N1 "C1'" 121.103 2.33 +PCD N1 C2 N3 118.792 1.50 +PCD N1 C2 O2 118.915 2.14 +PCD N3 C2 O2 122.293 1.50 +PCD C2 N3 C4 120.397 1.50 +PCD N3 C4 C5 121.314 1.50 +PCD N3 C4 N4 117.915 1.50 +PCD C5 C4 N4 120.770 1.50 +PCD C4 C5 C6 117.770 1.50 +PCD C4 C5 H5 121.221 1.50 +PCD C6 C5 H5 121.009 1.50 +PCD N1 C6 C5 121.118 1.50 +PCD N1 C6 H6 118.411 1.84 +PCD C5 C6 H6 120.471 3.00 +PCD C4 N4 H42 119.693 3.00 +PCD C4 N4 H41 119.693 3.00 +PCD H42 N4 H41 120.613 3.00 +PCD N1 "C1'" C2D 113.288 2.34 +PCD N1 "C1'" O4D 108.138 1.50 +PCD N1 "C1'" "H1'" 109.374 1.50 +PCD C2D "C1'" O4D 106.541 2.94 +PCD C2D "C1'" "H1'" 109.838 3.00 +PCD O4D "C1'" "H1'" 109.439 1.50 +PCD "C1'" C2D "O2'" 109.825 3.00 +PCD "C1'" C2D "C3'" 101.479 1.50 +PCD "C1'" C2D "H2'" 110.219 1.50 +PCD "O2'" C2D "C3'" 113.012 3.00 +PCD "O2'" C2D "H2'" 110.739 1.98 +PCD "C3'" C2D "H2'" 110.640 2.20 +PCD C2D "O2'" H2O1 109.730 3.00 +PCD C2D "C3'" C4D 102.776 1.50 +PCD C2D "C3'" "O3'" 111.936 3.00 +PCD C2D "C3'" "H3'" 110.235 2.42 +PCD C4D "C3'" "O3'" 110.713 3.00 +PCD C4D "C3'" "H3'" 110.577 3.00 +PCD "O3'" "C3'" "H3'" 110.541 2.08 +PCD "C3'" C4D O4D 105.071 1.50 +PCD "C3'" C4D "C5'" 115.288 1.50 +PCD "C3'" C4D H4D 109.322 2.54 +PCD O4D C4D "C5'" 110.351 1.93 +PCD O4D C4D H4D 108.778 1.50 +PCD "C5'" C4D H4D 108.351 1.59 +PCD "C1'" O4D C4D 109.821 1.50 +PCD "C3'" "O3'" H3O1 109.389 3.00 +PCD C4D "C5'" "O5'" 109.454 1.61 +PCD C4D "C5'" "H5'2" 109.589 1.50 +PCD C4D "C5'" "H5'1" 109.589 1.50 +PCD "O5'" "C5'" "H5'2" 109.882 1.50 +PCD "O5'" "C5'" "H5'1" 109.882 1.50 +PCD "H5'2" "C5'" "H5'1" 108.471 1.50 +PCD "C5'" "O5'" PA 116.362 1.50 +PCD "O5'" PA O1A 109.340 2.31 +PCD "O5'" PA O2A 109.340 2.31 +PCD "O5'" PA O3A 100.137 3.00 +PCD O1A PA O2A 118.805 3.00 +PCD O1A PA O3A 109.053 3.00 +PCD O2A PA O3A 109.053 3.00 +PCD PA O3A PB 133.108 3.00 +PCD O3A PB O1B 109.053 3.00 +PCD O3A PB O2B 109.053 3.00 +PCD O3A PB O3B 100.192 3.00 +PCD O1B PB O2B 118.805 3.00 +PCD O1B PB O3B 108.008 3.00 +PCD O2B PB O3B 108.008 3.00 +PCD PB O3B C10 118.610 3.00 +PCD O3B C10 "C9'" 110.226 3.00 +PCD O3B C10 H102 110.257 1.50 +PCD O3B C10 H101 110.257 1.50 +PCD "C9'" C10 H102 109.325 1.50 +PCD "C9'" C10 H101 109.325 1.50 +PCD H102 C10 H101 108.245 1.50 +PCD C10 "C9'" "C8'" 109.982 3.00 +PCD C10 "C9'" "O9'" 107.470 3.00 +PCD C10 "C9'" "H9'" 107.605 3.00 +PCD "C8'" "C9'" "O9'" 110.824 3.00 +PCD "C8'" "C9'" "H9'" 106.671 3.00 +PCD "O9'" "C9'" "H9'" 108.723 2.29 +PCD "C9'" "C8'" "S8'" 118.897 3.00 +PCD "C9'" "C8'" "C7'" 120.744 1.50 +PCD "S8'" "C8'" "C7'" 120.359 3.00 +PCD "C8'" "C7'" "S7'" 120.385 3.00 +PCD "C8'" "C7'" "C6'" 120.677 1.50 +PCD "S7'" "C7'" "C6'" 118.938 3.00 +PCD "C7'" "C6'" C7 109.988 3.00 +PCD "C7'" "C6'" "N5'" 110.830 2.93 +PCD "C7'" "C6'" "H6'" 108.812 2.80 +PCD C7 "C6'" "N5'" 109.290 3.00 +PCD C7 "C6'" "H6'" 107.403 2.37 +PCD "N5'" "C6'" "H6'" 108.197 1.50 +PCD "C6'" C7 "O9'" 109.978 2.58 +PCD "C6'" C7 "N8'" 109.290 3.00 +PCD "C6'" C7 H7 109.192 1.50 +PCD "O9'" C7 "N8'" 110.427 3.00 +PCD "O9'" C7 H7 108.977 1.50 +PCD "N8'" C7 H7 108.160 1.50 +PCD "C9'" "O9'" C7 112.920 3.00 +PCD "C6'" "N5'" C4A 120.174 3.00 +PCD "C6'" "N5'" "H5'" 120.010 1.50 +PCD C4A "N5'" "H5'" 119.816 3.00 +PCD "N5'" C4A C4B 119.995 3.00 +PCD "N5'" C4A "C4'" 120.822 2.38 +PCD C4B C4A "C4'" 119.183 2.55 +PCD C7 "N8'" C4B 121.564 1.50 +PCD C7 "N8'" "H8'" 120.035 2.02 +PCD C4B "N8'" "H8'" 118.401 1.50 +PCD C4A C4B "N8'" 121.671 1.50 +PCD C4A C4B "N1'" 121.804 1.50 +PCD "N8'" C4B "N1'" 116.525 1.66 +PCD C4B "N1'" "C2'" 118.654 2.03 +PCD "N1'" "C2'" "N2'" 117.957 1.50 +PCD "N1'" "C2'" "N3'" 124.085 1.59 +PCD "N2'" "C2'" "N3'" 117.958 1.84 +PCD "C2'" "N2'" "H2'2" 119.741 1.93 +PCD "C2'" "N2'" "H2'1" 119.741 1.93 +PCD "H2'2" "N2'" "H2'1" 120.518 3.00 +PCD "C2'" "N3'" "C4'" 116.792 1.65 +PCD C4A "C4'" "N3'" 119.483 1.50 +PCD C4A "C4'" "O4'" 120.596 3.00 +PCD "N3'" "C4'" "O4'" 119.921 3.00 +PCD "C4'" "O4'" "H4'" 110.117 3.00 +PCD HR11 OR1 HR12 107.391 3.00 +PCD "S8'" MO "S7'" 90.0 5.0 +PCD "S8'" MO OR1 180.0 5.0 +PCD "S8'" MO OM2 90.0 5.0 +PCD "S8'" MO OM1 90.0 5.0 +PCD "S7'" MO OR1 90.0 5.0 +PCD "S7'" MO OM2 180.0 5.0 +PCD "S7'" MO OM1 90.0 5.0 +PCD OR1 MO OM2 90.0 5.0 +PCD OR1 MO OM1 90.0 5.0 +PCD OM2 MO OM1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -419,52 +498,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PCD var_1 "C8'" "S8'" MO "S7'" 0.000 20.000 1 -PCD var_2 HR12 OR1 MO "S8'" 0.000 20.000 1 -PCD var_3 "C7'" "S7'" MO "S8'" 0.000 20.000 1 -PCD var_4 MO "S7'" "C7'" "C6'" 180.000 20.000 1 -PCD var_5 "S7'" "C7'" "C8'" "C9'" 180.000 20.000 1 -PCD var_6 "C7'" "C8'" "S8'" MO 30.000 20.000 1 -PCD var_7 "S7'" "C7'" "C6'" "N5'" -60.000 20.000 3 -PCD var_8 "C7'" "C6'" C7 "N8'" 180.000 20.000 3 -PCD var_9 "C7'" "C6'" "N5'" C4A -150.000 20.000 3 -PCD var_10 "C6'" "N5'" C4A "C4'" 180.000 20.000 1 -PCD CONST_1 "N5'" C4A C4B "N1'" 180.000 0.000 0 -PCD CONST_2 "N5'" C4A "C4'" "N3'" 180.000 0.000 0 -PCD var_11 C4A "C4'" "O4'" "H4'" -179.986 20.000 1 -PCD CONST_3 C4A "C4'" "N3'" "C2'" 0.000 0.000 0 -PCD CONST_4 "C4'" "N3'" "C2'" "N1'" 0.000 0.000 0 -PCD CONST_5 "N3'" "C2'" "N2'" "H2'2" 0.140 0.000 0 -PCD CONST_6 "N3'" "C2'" "N1'" C4B 0.000 0.000 0 -PCD CONST_7 "C2'" "N1'" C4B "N8'" 180.000 0.000 0 -PCD var_12 "N1'" C4B "N8'" C7 -150.000 20.000 1 -PCD var_13 C4B "N8'" C7 "O9'" 60.000 20.000 3 -PCD var_14 "N8'" C7 "O9'" "C9'" 180.000 20.000 1 -PCD var_15 C7 "O9'" "C9'" C10 180.000 20.000 1 -PCD var_16 "O9'" "C9'" "C8'" "C7'" 0.000 20.000 3 -PCD var_17 "O9'" "C9'" C10 O3B 48.242 20.000 3 -PCD var_18 "C9'" C10 O3B PB 128.849 20.000 1 -PCD var_19 C10 O3B PB O3A -95.295 20.000 1 -PCD var_20 O3B PB O3A PA -151.094 20.000 1 -PCD var_21 PB O3A PA "O5'" 72.379 20.000 1 -PCD var_22 O3A PA "O5'" "C5'" 29.965 20.000 1 -PCD var_23 PA "O5'" "C5'" C4D -173.842 20.000 1 -PCD var_24 "O5'" "C5'" C4D O4D -69.345 20.000 3 -PCD var_25 "C5'" C4D "C3'" C2D -120.000 20.000 3 -PCD var_26 C4D "C3'" "O3'" H3O1 -90.383 20.000 1 -PCD var_27 C4D "C3'" C2D "O2'" 180.000 20.000 3 -PCD var_28 "C3'" C2D "O2'" H2O1 -2.810 20.000 1 -PCD var_29 "C5'" C4D O4D "C1'" 120.000 20.000 1 -PCD var_30 C4D O4D "C1'" N1 -120.000 20.000 1 -PCD var_31 O4D "C1'" C2D "C3'" 0.000 20.000 3 -PCD var_32 O4D "C1'" N1 C6 45.884 20.000 1 -PCD CONST_8 "C1'" N1 C2 N3 180.000 0.000 0 -PCD CONST_9 "C1'" N1 C6 C5 180.000 0.000 0 -PCD CONST_10 N1 C6 C5 C4 0.000 0.000 0 -PCD CONST_11 C6 C5 C4 N3 0.000 0.000 0 -PCD CONST_12 C5 C4 N4 H42 0.295 0.000 0 -PCD CONST_13 C5 C4 N3 C2 0.000 0.000 0 -PCD CONST_14 C4 N3 C2 O2 180.000 0.000 0 +PCD const_13 N3 C2 N1 C6 0.000 0.0 1 +PCD const_16 O2 C2 N1 "C1'" 0.000 0.0 1 +PCD const_41 C5 C6 N1 C2 0.000 0.0 1 +PCD const_44 H6 C6 N1 "C1'" 0.000 0.0 1 +PCD sp2_sp3_19 C2 N1 "C1'" C2D 150.000 20.0 6 +PCD sp3_sp3_23 "O3'" "C3'" C4D "C5'" 60.000 10.0 3 +PCD sp3_sp3_49 C2D "C3'" "O3'" H3O1 180.000 10.0 3 +PCD sp3_sp3_29 "C5'" C4D O4D "C1'" 180.000 10.0 3 +PCD sp3_sp3_52 "C3'" C4D "C5'" "O5'" 180.000 10.0 3 +PCD sp3_sp3_61 C4D "C5'" "O5'" PA 180.000 10.0 3 +PCD sp3_sp3_66 "C5'" "O5'" PA O1A 60.000 10.0 3 +PCD sp3_sp3_68 PB O3A PA "O5'" -60.000 10.0 3 +PCD const_17 N1 C2 N3 C4 0.000 0.0 1 +PCD sp3_sp3_72 PA O3A PB O1B 60.000 10.0 3 +PCD sp3_sp3_73 C10 O3B PB O3A 180.000 10.0 3 +PCD sp3_sp3_76 "C9'" C10 O3B PB 180.000 10.0 3 +PCD sp3_sp3_79 O3B C10 "C9'" "C8'" 180.000 10.0 3 +PCD sp2_sp3_11 "S8'" "C8'" "C9'" C10 -60.000 20.0 6 +PCD sp3_sp3_89 C10 "C9'" "O9'" C7 60.000 10.0 3 +PCD sp2_sp2_37 "C6'" "C7'" "C8'" "C9'" 0.000 5.0 1 +PCD sp2_sp2_40 "S7'" "C7'" "C8'" "S8'" 0.000 5.0 1 +PCD sp2_sp3_16 "S7'" "C7'" "C6'" C7 180.000 20.0 6 +PCD const_19 C5 C4 N3 C2 0.000 0.0 1 +PCD sp3_sp3_31 "C7'" "C6'" C7 "O9'" 60.000 10.0 3 +PCD sp2_sp3_26 C4A "N5'" "C6'" "C7'" 120.000 20.0 6 +PCD sp3_sp3_40 "C6'" C7 "O9'" "C9'" 60.000 10.0 3 +PCD sp2_sp3_1 C4B "N8'" C7 "C6'" 0.000 20.0 6 +PCD sp2_sp2_33 C4B C4A "N5'" "C6'" 0.000 5.0 1 +PCD sp2_sp2_36 "C4'" C4A "N5'" "H5'" 0.000 5.0 1 +PCD const_sp2_sp2_1 "N5'" C4A C4B "N8'" 0.000 0.0 1 +PCD const_sp2_sp2_4 "C4'" C4A C4B "N1'" 0.000 0.0 1 +PCD const_49 "N3'" "C4'" C4A C4B 0.000 0.0 1 +PCD const_52 "O4'" "C4'" C4A "N5'" 0.000 0.0 1 +PCD sp2_sp2_29 C4A C4B "N8'" C7 0.000 5.0 1 +PCD sp2_sp2_32 "N1'" C4B "N8'" "H8'" 0.000 5.0 1 +PCD const_sp2_sp2_5 C4A C4B "N1'" "C2'" 0.000 0.0 1 +PCD const_sp2_sp2_7 "N3'" "C2'" "N1'" C4B 0.000 0.0 1 +PCD sp2_sp2_53 "N1'" "C2'" "N2'" "H2'2" 180.000 5.0 2 +PCD sp2_sp2_56 "N3'" "C2'" "N2'" "H2'1" 180.000 5.0 2 +PCD const_sp2_sp2_9 "N1'" "C2'" "N3'" "C4'" 0.000 0.0 1 +PCD const_21 N3 C4 C5 C6 0.000 0.0 1 +PCD const_24 N4 C4 C5 H5 0.000 0.0 1 +PCD sp2_sp2_45 C5 C4 N4 H42 180.000 5.0 2 +PCD sp2_sp2_48 N3 C4 N4 H41 180.000 5.0 2 +PCD const_11 C4A "C4'" "N3'" "C2'" 0.000 0.0 1 +PCD sp2_sp2_57 C4A "C4'" "O4'" "H4'" 180.000 5.0 2 +PCD const_25 C4 C5 C6 N1 0.000 0.0 1 +PCD const_28 H5 C5 C6 H6 0.000 0.0 1 +PCD sp3_sp3_44 N1 "C1'" O4D C4D 60.000 10.0 3 +PCD sp3_sp3_5 N1 "C1'" C2D "O2'" 60.000 10.0 3 +PCD sp3_sp3_46 "C1'" C2D "O2'" H2O1 180.000 10.0 3 +PCD sp3_sp3_14 "O2'" C2D "C3'" "O3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -474,73 +559,115 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -PCD chir_01 "C1'" N1 C2D O4D negativ . . . . . -PCD chir_02 C2D "C1'" "O2'" "C3'" positiv . . . . . -PCD chir_03 "C3'" C2D C4D "O3'" negativ . . . . . -PCD chir_04 C4D "C3'" O4D "C5'" positiv . . . . . -PCD chir_05 "C9'" C10 "C8'" "O9'" positiv . . . . . -PCD chir_06 "C6'" "C7'" C7 "N5'" negativ . . . . . -PCD chir_07 C7 "C6'" "O9'" "N8'" negativ . . . . . -PCD chir_08 MO . . "S8'" cross5 "S7'" OM2 OR1 . . +PCD chir_1 "C1'" O4D N1 C2D negative +PCD chir_2 C2D "O2'" "C1'" "C3'" positive +PCD chir_3 "C3'" "O3'" C4D C2D positive +PCD chir_4 C4D O4D "C3'" "C5'" negative +PCD chir_5 PA O3A "O5'" O2A both +PCD chir_6 PB O3A O3B O2B both +PCD chir_7 "C9'" "O9'" "C8'" C10 negative +PCD chir_8 "C6'" "N5'" "C7'" C7 negative +PCD chir_9 C7 "O9'" "N8'" "C6'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PCD plan-1 N1 0.020 -PCD plan-1 C2 0.020 -PCD plan-1 C6 0.020 -PCD plan-1 "C1'" 0.020 -PCD plan-1 N3 0.020 -PCD plan-1 C4 0.020 -PCD plan-1 C5 0.020 -PCD plan-1 O2 0.020 -PCD plan-1 N4 0.020 -PCD plan-1 H5 0.020 -PCD plan-1 H6 0.020 -PCD plan-1 H41 0.020 -PCD plan-1 H42 0.020 -PCD plan-2 N4 0.020 -PCD plan-2 C4 0.020 -PCD plan-2 H42 0.020 -PCD plan-2 H41 0.020 -PCD plan-3 "C8'" 0.020 -PCD plan-3 "C9'" 0.020 -PCD plan-3 "S8'" 0.020 -PCD plan-3 "C7'" 0.020 -PCD plan-4 "C7'" 0.020 -PCD plan-4 "C8'" 0.020 -PCD plan-4 "S7'" 0.020 -PCD plan-4 "C6'" 0.020 -PCD plan-5 "N5'" 0.020 -PCD plan-5 "C6'" 0.020 -PCD plan-5 C4A 0.020 -PCD plan-5 "H5'" 0.020 -PCD plan-6 C4A 0.020 -PCD plan-6 "N5'" 0.020 -PCD plan-6 C4B 0.020 -PCD plan-6 "C4'" 0.020 -PCD plan-6 "N1'" 0.020 -PCD plan-6 "C2'" 0.020 -PCD plan-6 "N3'" 0.020 -PCD plan-6 "N8'" 0.020 -PCD plan-6 "N2'" 0.020 -PCD plan-6 "O4'" 0.020 -PCD plan-6 "H5'" 0.020 -PCD plan-6 "H8'" 0.020 -PCD plan-6 "H2'1" 0.020 -PCD plan-6 "H2'2" 0.020 -PCD plan-7 "N8'" 0.020 -PCD plan-7 C7 0.020 -PCD plan-7 C4B 0.020 -PCD plan-7 "H8'" 0.020 -PCD plan-8 "N2'" 0.020 -PCD plan-8 "C2'" 0.020 -PCD plan-8 "H2'2" 0.020 +PCD plan-1 "C1'" 0.020 +PCD plan-1 C2 0.020 +PCD plan-1 C4 0.020 +PCD plan-1 C5 0.020 +PCD plan-1 C6 0.020 +PCD plan-1 H5 0.020 +PCD plan-1 H6 0.020 +PCD plan-1 N1 0.020 +PCD plan-1 N3 0.020 +PCD plan-1 N4 0.020 +PCD plan-1 O2 0.020 +PCD plan-2 "C2'" 0.020 +PCD plan-2 "C4'" 0.020 +PCD plan-2 C4A 0.020 +PCD plan-2 C4B 0.020 +PCD plan-2 "N1'" 0.020 +PCD plan-2 "N2'" 0.020 +PCD plan-2 "N3'" 0.020 +PCD plan-2 "N5'" 0.020 +PCD plan-2 "N8'" 0.020 +PCD plan-2 "O4'" 0.020 +PCD plan-3 C4 0.020 +PCD plan-3 H41 0.020 +PCD plan-3 H42 0.020 +PCD plan-3 N4 0.020 +PCD plan-4 "C7'" 0.020 +PCD plan-4 "C8'" 0.020 +PCD plan-4 "C9'" 0.020 +PCD plan-4 "S8'" 0.020 +PCD plan-5 "C6'" 0.020 +PCD plan-5 "C7'" 0.020 +PCD plan-5 "C8'" 0.020 +PCD plan-5 "S7'" 0.020 +PCD plan-6 C4A 0.020 +PCD plan-6 "C6'" 0.020 +PCD plan-6 "H5'" 0.020 +PCD plan-6 "N5'" 0.020 +PCD plan-7 C4B 0.020 +PCD plan-7 C7 0.020 +PCD plan-7 "H8'" 0.020 +PCD plan-7 "N8'" 0.020 +PCD plan-8 "C2'" 0.020 PCD plan-8 "H2'1" 0.020 +PCD plan-8 "H2'2" 0.020 +PCD plan-8 "N2'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PCD ring-1 N1 YES +PCD ring-1 C2 YES +PCD ring-1 N3 YES +PCD ring-1 C4 YES +PCD ring-1 C5 YES +PCD ring-1 C6 YES +PCD ring-2 C1' NO +PCD ring-2 C2D NO +PCD ring-2 C3' NO +PCD ring-2 C4D NO +PCD ring-2 O4D NO +PCD ring-3 C9' NO +PCD ring-3 C8' NO +PCD ring-3 C7' NO +PCD ring-3 C6' NO +PCD ring-3 C7 NO +PCD ring-3 O9' NO +PCD ring-4 C6' NO +PCD ring-4 C7 NO +PCD ring-4 N5' NO +PCD ring-4 C4A NO +PCD ring-4 N8' NO +PCD ring-4 C4B NO +PCD ring-5 C4A YES +PCD ring-5 C4B YES +PCD ring-5 N1' YES +PCD ring-5 C2' YES +PCD ring-5 N3' YES +PCD ring-5 C4' YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PCD acedrg 287 "dictionary generator" +PCD acedrg_database 12 "data source" +PCD rdkit 2019.09.1 "Chemoinformatics tool" +PCD servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PCD servalcat 0.4.62 'optimization tool' diff --git a/p/PCU.cif b/p/PCU.cif index 03934ed3f5..0ae455cd6d 100644 --- a/p/PCU.cif +++ b/p/PCU.cif @@ -7,107 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PCU PCU 'CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PO' NON-POLYMER 89 53 . +PCU PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN NON-POLYMER 88 52 . data_comp_PCU + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCU CMD C CH3 0.000 5.901 -1.834 5.852 -PCU HMD1 H H 0.000 5.686 -1.286 6.732 -PCU HMD2 H H 0.000 5.532 -2.821 5.952 -PCU HMD3 H H 0.000 6.949 -1.862 5.701 -PCU NPD N NR6 0.000 5.260 -1.187 4.705 -PCU C8D C CR16 0.000 5.414 -1.740 3.459 -PCU H8D H H 0.000 6.184 -2.484 3.293 -PCU C7D C CR16 0.000 4.616 -1.366 2.440 -PCU H7D H H 0.000 4.730 -1.803 1.456 -PCU C9D C CR16 0.000 4.526 -0.047 4.908 -PCU H9D H H 0.000 4.619 0.491 5.843 -PCU C0D C CR16 0.000 3.690 0.410 3.955 -PCU H0D H H 0.000 3.110 1.312 4.109 -PCU C6D C CR6 0.000 3.586 -0.349 2.700 -PCU C5D C C 0.000 2.550 -0.111 1.787 -PCU C1A C CR5 0.000 2.329 -0.947 0.580 -PCU C4D C CR5 0.000 1.549 1.028 1.932 -PCU ND N NT 0.000 0.332 0.861 1.325 -PCU CU CU CU 0.000 -0.014 0.147 -0.036 -PCU C3D C CR15 0.000 1.449 2.087 2.775 -PCU H3D H H 0.000 2.256 2.694 3.168 -PCU C2D C CR15 0.000 0.065 2.228 3.030 -PCU H2D H H 0.000 -0.416 3.006 3.610 -PCU C1D C CR5 0.000 -0.539 1.182 2.394 -PCU C5C C C 0.000 -1.764 0.401 2.592 -PCU C6C C CR6 0.000 -2.640 0.618 3.664 -PCU C0C C CR16 0.000 -3.932 -0.077 3.749 -PCU H0C H H 0.000 -4.340 -0.600 2.893 -PCU C9C C CR16 0.000 -4.595 -0.045 4.922 -PCU H9C H H 0.000 -5.547 -0.553 5.013 -PCU NPC N NR6 0.000 -4.076 0.624 6.001 -PCU CMC C CH3 0.000 -4.641 0.377 7.330 -PCU HMC3 H H 0.000 -3.885 0.004 7.971 -PCU HMC2 H H 0.000 -5.024 1.282 7.725 -PCU HMC1 H H 0.000 -5.423 -0.334 7.255 -PCU C8C C CR16 0.000 -3.044 1.518 5.872 -PCU H8C H H 0.000 -2.821 2.200 6.683 -PCU C7C C CR16 0.000 -2.305 1.556 4.747 -PCU H7C H H 0.000 -1.487 2.258 4.642 -PCU C4C C CR5 0.000 -1.996 -0.638 1.559 -PCU NC N NT 0.000 -1.400 -0.515 0.310 -PCU C3C C CR15 0.000 -2.928 -1.623 1.454 -PCU H3C H H 0.000 -3.370 -2.195 2.260 -PCU C2C C CR15 0.000 -3.199 -1.743 0.074 -PCU H2C H H 0.000 -3.850 -2.465 -0.402 -PCU C1C C CR5 0.000 -2.472 -0.762 -0.538 -PCU C5B C C 0.000 -2.605 -0.030 -1.804 -PCU C6B C CR6 0.000 -3.642 -0.267 -2.716 -PCU C0B C CR16 0.000 -3.605 0.287 -4.077 -PCU H0B H H 0.000 -2.898 1.063 -4.343 -PCU C9B C CR16 0.000 -4.476 -0.198 -4.985 -PCU H9B H H 0.000 -4.468 0.189 -5.996 -PCU NPB N NR6 0.000 -5.372 -1.177 -4.640 -PCU CMB C CH3 0.000 -6.072 -1.905 -5.700 -PCU HMB3 H H 0.000 -5.847 -2.937 -5.627 -PCU HMB2 H H 0.000 -7.116 -1.763 -5.595 -PCU HMB1 H H 0.000 -5.759 -1.541 -6.644 -PCU C8B C CR16 0.000 -5.633 -1.494 -3.331 -PCU H8B H H 0.000 -6.506 -2.087 -3.086 -PCU C7B C CR16 0.000 -4.814 -1.075 -2.347 -PCU H7B H H 0.000 -5.013 -1.326 -1.313 -PCU C4B C CR5 0.000 -1.542 0.981 -2.034 -PCU NB N NT 0.000 -0.310 0.831 -1.421 -PCU C3B C CR15 0.000 -1.409 1.917 -3.014 -PCU H3B H H 0.000 -2.196 2.503 -3.472 -PCU C2B C CR15 0.000 -0.029 1.962 -3.308 -PCU H2B H H 0.000 0.464 2.588 -4.041 -PCU C1B C CR5 0.000 0.553 1.051 -2.475 -PCU C5A C C 0.000 1.737 0.184 -2.658 -PCU C4A C CR5 0.000 2.000 -0.736 -1.543 -PCU C3A C CR15 0.000 2.824 -1.816 -1.387 -PCU H3A H H 0.000 3.200 -2.466 -2.167 -PCU C2A C CR15 0.000 3.085 -1.913 -0.003 -PCU H2A H H 0.000 3.749 -2.612 0.491 -PCU NA N NT 0.000 1.354 -0.586 -0.320 -PCU C6A C CR6 0.000 2.547 0.239 -3.800 -PCU C0A C CR16 0.000 3.782 -0.550 -3.900 -PCU H0A H H 0.000 3.991 -1.347 -3.197 -PCU C9A C CR16 0.000 4.649 -0.256 -4.891 -PCU H9A H H 0.000 5.561 -0.830 -4.995 -PCU NPA N NR6 0.000 4.384 0.764 -5.767 -PCU CMA C CH3 0.000 5.469 1.279 -6.607 -PCU HMA3 H H 0.000 5.217 1.149 -7.628 -PCU HMA2 H H 0.000 5.612 2.309 -6.407 -PCU HMA1 H H 0.000 6.362 0.751 -6.394 -PCU C8A C CR16 0.000 3.133 1.313 -5.886 -PCU H8A H H 0.000 2.898 1.932 -6.743 -PCU C7A C CR16 0.000 2.194 1.090 -4.947 -PCU H7A H H 0.000 1.206 1.525 -5.034 +PCU CU CU CU CU 4.00 10.553 -16.777 41.472 +PCU NA NA N NRD5 -1 10.448 -14.653 41.566 +PCU C1A C1A C CR5 0 11.470 -13.964 40.979 +PCU C2A C2A C CR15 0 10.954 -12.898 40.274 +PCU C3A C3A C CR15 0 9.620 -12.915 40.424 +PCU C4A C4A C CR5 0 9.297 -13.993 41.231 +PCU C5A C5A C C 0 8.021 -14.403 41.664 +PCU C6A C6A C CR6 0 6.945 -13.373 41.787 +PCU C7A C7A C CR16 0 6.790 -12.628 42.958 +PCU C8A C8A C CR16 0 5.799 -11.685 43.052 +PCU NPA NPA N NR6 0 4.955 -11.456 42.010 +PCU CMA CMA C CH3 0 3.880 -10.422 42.132 +PCU C9A C9A C CR16 0 5.082 -12.174 40.862 +PCU C0A C0A C CR16 0 6.061 -13.125 40.734 +PCU NB NB N NRD5 -1 8.426 -16.806 41.488 +PCU C1B C1B C CR5 0 7.722 -15.742 41.985 +PCU C2B C2B C CR15 0 6.725 -16.218 42.821 +PCU C3B C3B C CR15 0 6.801 -17.559 42.830 +PCU C4B C4B C CR5 0 7.844 -17.926 42.006 +PCU C5B C5B C C 0 8.286 -19.213 41.707 +PCU C6B C6B C CR6 0 7.306 -20.207 41.175 +PCU C7B C7B C CR16 0 6.697 -21.144 42.013 +PCU C8B C8B C CR16 0 5.808 -22.054 41.502 +PCU NPB NPB N NR6 0 5.496 -22.055 40.178 +PCU CMB CMB C CH3 0 4.527 -23.059 39.637 +PCU C9B C9B C CR16 0 6.071 -21.147 39.344 +PCU C0B C0B C CR16 0 6.967 -20.226 39.820 +PCU NC NC N NRD5 -1 10.647 -18.896 41.288 +PCU C1C C1C C CR5 0 9.620 -19.584 41.864 +PCU C2C C2C C CR15 0 10.130 -20.644 42.584 +PCU C3C C3C C CR15 0 11.466 -20.625 42.451 +PCU C4C C4C C CR5 0 11.796 -19.551 41.642 +PCU C5C C5C C C 0 13.076 -19.140 41.223 +PCU C6C C6C C CR6 0 14.173 -20.154 41.151 +PCU C7C C7C C CR16 0 14.207 -21.108 40.132 +PCU C8C C8C C CR16 0 15.220 -22.031 40.082 +PCU NPC NPC N NR6 0 16.209 -22.031 41.016 +PCU CMC CMC C CH3 0 17.306 -23.046 40.945 +PCU C9C C9C C CR16 0 16.195 -21.113 42.020 +PCU C0C C0C C CR16 0 15.196 -20.177 42.102 +PCU ND ND N NRD5 -1 12.679 -16.737 41.374 +PCU C1D C1D C CR5 0 13.362 -17.809 40.867 +PCU C2D C2D C CR15 0 14.323 -17.348 39.984 +PCU C3D C3D C CR15 0 14.247 -16.008 39.955 +PCU C4D C4D C CR5 0 13.239 -15.625 40.815 +PCU C5D C5D C C 0 12.805 -14.336 41.116 +PCU C6D C6D C CR6 0 13.783 -13.332 41.632 +PCU C7D C7D C CR16 0 14.597 -12.601 40.763 +PCU C8D C8D C CR16 0 15.494 -11.691 41.259 +PCU NPD NPD N NR6 0 15.601 -11.476 42.598 +PCU CMD CMD C CH3 0 16.588 -10.481 43.120 +PCU C9D C9D C CR16 0 14.815 -12.172 43.462 +PCU C0D C0D C CR16 0 13.910 -13.093 43.002 +PCU H2A H2A H H 0 11.453 -12.272 39.775 +PCU H3A H3A H H 0 9.009 -12.301 40.051 +PCU H7A H7A H H 0 7.368 -12.772 43.688 +PCU H8A H8A H H 0 5.705 -11.187 43.853 +PCU HMA1 HMA1 H H 0 3.689 -10.041 41.257 +PCU HMA2 HMA2 H H 0 4.170 -9.714 42.732 +PCU HMA3 HMA3 H H 0 3.075 -10.833 42.486 +PCU H9A H9A H H 0 4.488 -12.017 40.141 +PCU H0A H0A H H 0 6.136 -13.612 39.931 +PCU H2B H2B H H 0 6.103 -15.693 43.296 +PCU H3B H3B H H 0 6.245 -18.148 43.312 +PCU H7B H7B H H 0 6.899 -21.155 42.933 +PCU H8B H8B H H 0 5.408 -22.689 42.080 +PCU HMB1 HMB1 H H 0 4.046 -22.679 38.882 +PCU HMB2 HMB2 H H 0 3.890 -23.308 40.328 +PCU HMB3 HMB3 H H 0 5.011 -23.849 39.346 +PCU H9B H9B H H 0 5.852 -21.150 38.422 +PCU H0B H0B H H 0 7.356 -19.605 39.228 +PCU H2C H2C H H 0 9.626 -21.268 43.080 +PCU H3C H3C H H 0 12.073 -21.235 42.836 +PCU H7C H7C H H 0 13.532 -21.121 39.475 +PCU H8C H8C H H 0 15.229 -22.676 39.387 +PCU HMC1 HMC1 H H 0 18.124 -22.673 41.315 +PCU HMC2 HMC2 H H 0 17.461 -23.301 40.019 +PCU HMC3 HMC3 H H 0 17.051 -23.832 41.456 +PCU H9C H9C H H 0 16.882 -21.119 42.672 +PCU H0C H0C H H 0 15.203 -19.548 42.803 +PCU H2D H2D H H 0 14.925 -17.883 39.493 +PCU H3D H3D H H 0 14.784 -15.428 39.441 +PCU H7D H7D H H 0 14.533 -12.735 39.833 +PCU H8D H8D H H 0 16.046 -11.207 40.659 +PCU HMD1 HMD1 H H 0 16.253 -10.083 43.942 +PCU HMD2 HMD2 H H 0 16.730 -9.779 42.462 +PCU HMD3 HMD3 H H 0 17.431 -10.927 43.301 +PCU H9D H9D H H 0 14.892 -12.021 44.395 +PCU H0D H0D H H 0 13.374 -13.566 43.615 loop_ _chem_comp_tree.comp_id @@ -115,217 +117,311 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PCU CMD n/a NPD START -PCU HMD1 CMD . . -PCU HMD2 CMD . . -PCU HMD3 CMD . . -PCU NPD CMD C9D . -PCU C8D NPD C7D . -PCU H8D C8D . . -PCU C7D C8D H7D . -PCU H7D C7D . . -PCU C9D NPD C0D . -PCU H9D C9D . . -PCU C0D C9D C6D . -PCU H0D C0D . . -PCU C6D C0D C5D . -PCU C5D C6D C4D . -PCU C1A C5D . . -PCU C4D C5D C3D . -PCU ND C4D CU . -PCU CU ND . . -PCU C3D C4D C2D . -PCU H3D C3D . . -PCU C2D C3D C1D . -PCU H2D C2D . . -PCU C1D C2D C5C . -PCU C5C C1D C4C . -PCU C6C C5C C0C . -PCU C0C C6C C9C . -PCU H0C C0C . . -PCU C9C C0C NPC . -PCU H9C C9C . . -PCU NPC C9C C8C . -PCU CMC NPC HMC1 . -PCU HMC3 CMC . . -PCU HMC2 CMC . . -PCU HMC1 CMC . . -PCU C8C NPC C7C . -PCU H8C C8C . . -PCU C7C C8C H7C . -PCU H7C C7C . . -PCU C4C C5C C3C . -PCU NC C4C . . -PCU C3C C4C C2C . -PCU H3C C3C . . -PCU C2C C3C C1C . -PCU H2C C2C . . -PCU C1C C2C C5B . -PCU C5B C1C C4B . -PCU C6B C5B C0B . -PCU C0B C6B C9B . -PCU H0B C0B . . -PCU C9B C0B NPB . -PCU H9B C9B . . -PCU NPB C9B C8B . -PCU CMB NPB HMB1 . -PCU HMB3 CMB . . -PCU HMB2 CMB . . -PCU HMB1 CMB . . -PCU C8B NPB C7B . -PCU H8B C8B . . -PCU C7B C8B H7B . -PCU H7B C7B . . -PCU C4B C5B C3B . -PCU NB C4B . . -PCU C3B C4B C2B . -PCU H3B C3B . . -PCU C2B C3B C1B . -PCU H2B C2B . . -PCU C1B C2B C5A . -PCU C5A C1B C6A . -PCU C4A C5A NA . -PCU C3A C4A C2A . -PCU H3A C3A . . -PCU C2A C3A H2A . -PCU H2A C2A . . -PCU NA C4A . . -PCU C6A C5A C0A . -PCU C0A C6A C9A . -PCU H0A C0A . . -PCU C9A C0A NPA . -PCU H9A C9A . . -PCU NPA C9A C8A . -PCU CMA NPA HMA1 . -PCU HMA3 CMA . . -PCU HMA2 CMA . . -PCU HMA1 CMA . . -PCU C8A NPA C7A . -PCU H8A C8A . . -PCU C7A C8A H7A . -PCU H7A C7A . END -PCU CU NA . ADD -PCU CU NB . ADD -PCU CU NC . ADD -PCU NA C1A . ADD -PCU C1A C2A . ADD -PCU C6A C7A . ADD -PCU NB C1B . ADD -PCU C6B C7B . ADD -PCU NC C1C . ADD -PCU C6C C7C . ADD -PCU ND C1D . ADD -PCU C6D C7D . ADD +PCU CMD n/a NPD START +PCU HMD1 CMD . . +PCU HMD2 CMD . . +PCU HMD3 CMD . . +PCU NPD CMD C9D . +PCU C8D NPD C7D . +PCU H8D C8D . . +PCU C7D C8D H7D . +PCU H7D C7D . . +PCU C9D NPD C0D . +PCU H9D C9D . . +PCU C0D C9D C6D . +PCU H0D C0D . . +PCU C6D C0D C5D . +PCU C5D C6D C4D . +PCU C1A C5D . . +PCU C4D C5D C3D . +PCU ND C4D CU . +PCU CU ND . . +PCU C3D C4D C2D . +PCU H3D C3D . . +PCU C2D C3D C1D . +PCU H2D C2D . . +PCU C1D C2D C5C . +PCU C5C C1D C4C . +PCU C6C C5C C0C . +PCU C0C C6C C9C . +PCU H0C C0C . . +PCU C9C C0C NPC . +PCU H9C C9C . . +PCU NPC C9C C8C . +PCU CMC NPC HMC1 . +PCU HMC3 CMC . . +PCU HMC2 CMC . . +PCU HMC1 CMC . . +PCU C8C NPC C7C . +PCU H8C C8C . . +PCU C7C C8C H7C . +PCU H7C C7C . . +PCU C4C C5C C3C . +PCU NC C4C . . +PCU C3C C4C C2C . +PCU H3C C3C . . +PCU C2C C3C C1C . +PCU H2C C2C . . +PCU C1C C2C C5B . +PCU C5B C1C C4B . +PCU C6B C5B C0B . +PCU C0B C6B C9B . +PCU H0B C0B . . +PCU C9B C0B NPB . +PCU H9B C9B . . +PCU NPB C9B C8B . +PCU CMB NPB HMB1 . +PCU HMB3 CMB . . +PCU HMB2 CMB . . +PCU HMB1 CMB . . +PCU C8B NPB C7B . +PCU H8B C8B . . +PCU C7B C8B H7B . +PCU H7B C7B . . +PCU C4B C5B C3B . +PCU NB C4B . . +PCU C3B C4B C2B . +PCU H3B C3B . . +PCU C2B C3B C1B . +PCU H2B C2B . . +PCU C1B C2B C5A . +PCU C5A C1B C6A . +PCU C4A C5A NA . +PCU C3A C4A C2A . +PCU H3A C3A . . +PCU C2A C3A H2A . +PCU H2A C2A . . +PCU NA C4A . . +PCU C6A C5A C0A . +PCU C0A C6A C9A . +PCU H0A C0A . . +PCU C9A C0A NPA . +PCU H9A C9A . . +PCU NPA C9A C8A . +PCU CMA NPA HMA1 . +PCU HMA3 CMA . . +PCU HMA2 CMA . . +PCU HMA1 CMA . . +PCU C8A NPA C7A . +PCU H8A C8A . . +PCU C7A C8A H7A . +PCU H7A C7A . END +PCU CU NA . ADD +PCU CU NB . ADD +PCU CU NC . ADD +PCU NA C1A . ADD +PCU C1A C2A . ADD +PCU C6A C7A . ADD +PCU NB C1B . ADD +PCU C6B C7B . ADD +PCU NC C1C . ADD +PCU C6C C7C . ADD +PCU ND C1D . ADD +PCU C6D C7D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PCU NA N[5a](C[5a]C[5a]C)2{2|H<1>} +PCU C1A C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C4A C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C5A C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PCU C6A C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PCU C7A C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU C8A C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU NPA N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PCU CMA C(N[6]C[6]2)(H)3 +PCU C9A C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU C0A C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU NB N[5a](C[5a]C[5a]C)2{2|H<1>} +PCU C1B C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C4B C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C5B C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PCU C6B C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PCU C7B C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU C8B C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU NPB N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PCU CMB C(N[6]C[6]2)(H)3 +PCU C9B C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU C0B C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU NC N[5a](C[5a]C[5a]C)2{2|H<1>} +PCU C1C C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C4C C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C5C C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PCU C6C C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PCU C7C C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU C8C C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU NPC N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PCU CMC C(N[6]C[6]2)(H)3 +PCU C9C C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU C0C C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU ND N[5a](C[5a]C[5a]C)2{2|H<1>} +PCU C1D C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PCU C4D C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PCU C5D C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PCU C6D C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PCU C7D C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU C8D C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU NPD N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PCU CMD C(N[6]C[6]2)(H)3 +PCU C9D C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PCU C0D C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PCU H2A H(C[5a]C[5a]2) +PCU H3A H(C[5a]C[5a]2) +PCU H7A H(C[6]C[6]2) +PCU H8A H(C[6]C[6]N[6]) +PCU HMA1 H(CN[6]HH) +PCU HMA2 H(CN[6]HH) +PCU HMA3 H(CN[6]HH) +PCU H9A H(C[6]C[6]N[6]) +PCU H0A H(C[6]C[6]2) +PCU H2B H(C[5a]C[5a]2) +PCU H3B H(C[5a]C[5a]2) +PCU H7B H(C[6]C[6]2) +PCU H8B H(C[6]C[6]N[6]) +PCU HMB1 H(CN[6]HH) +PCU HMB2 H(CN[6]HH) +PCU HMB3 H(CN[6]HH) +PCU H9B H(C[6]C[6]N[6]) +PCU H0B H(C[6]C[6]2) +PCU H2C H(C[5a]C[5a]2) +PCU H3C H(C[5a]C[5a]2) +PCU H7C H(C[6]C[6]2) +PCU H8C H(C[6]C[6]N[6]) +PCU HMC1 H(CN[6]HH) +PCU HMC2 H(CN[6]HH) +PCU HMC3 H(CN[6]HH) +PCU H9C H(C[6]C[6]N[6]) +PCU H0C H(C[6]C[6]2) +PCU H2D H(C[5a]C[5a]2) +PCU H3D H(C[5a]C[5a]2) +PCU H7D H(C[6]C[6]2) +PCU H8D H(C[6]C[6]N[6]) +PCU HMD1 H(CN[6]HH) +PCU HMD2 H(CN[6]HH) +PCU HMD3 H(CN[6]HH) +PCU H9D H(C[6]C[6]N[6]) +PCU H0D H(C[6]C[6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCU CU NA single 2.085 0.020 2.085 0.020 -PCU CU NB single 2.085 0.020 2.085 0.020 -PCU CU NC single 2.085 0.020 2.085 0.020 -PCU CU ND single 2.085 0.020 2.085 0.020 -PCU NA C1A single 1.455 0.020 1.455 0.020 -PCU NA C4A single 1.455 0.020 1.455 0.020 -PCU C1A C2A double 1.387 0.020 1.387 0.020 -PCU C1A C5D single 1.490 0.020 1.490 0.020 -PCU C2A C3A single 1.380 0.020 1.380 0.020 -PCU H2A C2A single 1.082 0.013 0.975 0.010 -PCU C3A C4A double 1.387 0.020 1.387 0.020 -PCU H3A C3A single 1.082 0.013 0.975 0.010 -PCU C4A C5A single 1.490 0.020 1.490 0.020 -PCU C6A C5A double 1.500 0.020 1.500 0.020 -PCU C5A C1B single 1.490 0.020 1.490 0.020 -PCU C6A C7A single 1.390 0.020 1.390 0.020 -PCU C0A C6A single 1.390 0.020 1.390 0.020 -PCU C7A C8A double 1.390 0.020 1.390 0.020 -PCU H7A C7A single 1.082 0.013 0.975 0.010 -PCU C8A NPA single 1.337 0.020 1.337 0.020 -PCU H8A C8A single 1.082 0.013 0.975 0.010 -PCU CMA NPA single 1.465 0.020 1.465 0.020 -PCU NPA C9A single 1.337 0.020 1.337 0.020 -PCU HMA1 CMA single 1.089 0.010 0.989 0.005 -PCU HMA2 CMA single 1.089 0.010 0.989 0.005 -PCU HMA3 CMA single 1.089 0.010 0.989 0.005 -PCU C9A C0A double 1.390 0.020 1.390 0.020 -PCU H9A C9A single 1.082 0.013 0.975 0.010 -PCU H0A C0A single 1.082 0.013 0.975 0.010 -PCU NB C1B single 1.455 0.020 1.455 0.020 -PCU NB C4B single 1.455 0.020 1.455 0.020 -PCU C1B C2B double 1.387 0.020 1.387 0.020 -PCU C2B C3B single 1.380 0.020 1.380 0.020 -PCU H2B C2B single 1.082 0.013 0.975 0.010 -PCU C3B C4B double 1.387 0.020 1.387 0.020 -PCU H3B C3B single 1.082 0.013 0.975 0.010 -PCU C4B C5B single 1.490 0.020 1.490 0.020 -PCU C6B C5B double 1.500 0.020 1.500 0.020 -PCU C5B C1C single 1.490 0.020 1.490 0.020 -PCU C6B C7B single 1.390 0.020 1.390 0.020 -PCU C0B C6B single 1.390 0.020 1.390 0.020 -PCU C7B C8B double 1.390 0.020 1.390 0.020 -PCU H7B C7B single 1.082 0.013 0.975 0.010 -PCU C8B NPB single 1.337 0.020 1.337 0.020 -PCU H8B C8B single 1.082 0.013 0.975 0.010 -PCU CMB NPB single 1.465 0.020 1.465 0.020 -PCU NPB C9B single 1.337 0.020 1.337 0.020 -PCU HMB1 CMB single 1.089 0.010 0.989 0.005 -PCU HMB2 CMB single 1.089 0.010 0.989 0.005 -PCU HMB3 CMB single 1.089 0.010 0.989 0.005 -PCU C9B C0B double 1.390 0.020 1.390 0.020 -PCU H9B C9B single 1.082 0.013 0.975 0.010 -PCU H0B C0B single 1.082 0.013 0.975 0.010 -PCU NC C1C single 1.455 0.020 1.455 0.020 -PCU NC C4C single 1.455 0.020 1.455 0.020 -PCU C1C C2C double 1.387 0.020 1.387 0.020 -PCU C2C C3C single 1.380 0.020 1.380 0.020 -PCU H2C C2C single 1.082 0.013 0.975 0.010 -PCU C3C C4C double 1.387 0.020 1.387 0.020 -PCU H3C C3C single 1.082 0.013 0.975 0.010 -PCU C4C C5C single 1.490 0.020 1.490 0.020 -PCU C6C C5C double 1.500 0.020 1.500 0.020 -PCU C5C C1D single 1.490 0.020 1.490 0.020 -PCU C6C C7C single 1.390 0.020 1.390 0.020 -PCU C0C C6C single 1.390 0.020 1.390 0.020 -PCU C7C C8C double 1.390 0.020 1.390 0.020 -PCU H7C C7C single 1.082 0.013 0.975 0.010 -PCU C8C NPC single 1.337 0.020 1.337 0.020 -PCU H8C C8C single 1.082 0.013 0.975 0.010 -PCU CMC NPC single 1.465 0.020 1.465 0.020 -PCU NPC C9C single 1.337 0.020 1.337 0.020 -PCU HMC1 CMC single 1.089 0.010 0.989 0.005 -PCU HMC2 CMC single 1.089 0.010 0.989 0.005 -PCU HMC3 CMC single 1.089 0.010 0.989 0.005 -PCU C9C C0C double 1.390 0.020 1.390 0.020 -PCU H9C C9C single 1.082 0.013 0.975 0.010 -PCU H0C C0C single 1.082 0.013 0.975 0.010 -PCU ND C1D single 1.455 0.020 1.455 0.020 -PCU ND C4D single 1.455 0.020 1.455 0.020 -PCU C1D C2D double 1.387 0.020 1.387 0.020 -PCU C2D C3D single 1.380 0.020 1.380 0.020 -PCU H2D C2D single 1.082 0.013 0.975 0.010 -PCU C3D C4D double 1.387 0.020 1.387 0.020 -PCU H3D C3D single 1.082 0.013 0.975 0.010 -PCU C4D C5D single 1.490 0.020 1.490 0.020 -PCU C5D C6D double 1.500 0.020 1.500 0.020 -PCU C6D C7D single 1.390 0.020 1.390 0.020 -PCU C6D C0D single 1.390 0.020 1.390 0.020 -PCU C7D C8D double 1.390 0.020 1.390 0.020 -PCU H7D C7D single 1.082 0.013 0.975 0.010 -PCU C8D NPD single 1.337 0.020 1.337 0.020 -PCU H8D C8D single 1.082 0.013 0.975 0.010 -PCU NPD CMD single 1.465 0.020 1.465 0.020 -PCU C9D NPD single 1.337 0.020 1.337 0.020 -PCU HMD1 CMD single 1.089 0.010 0.989 0.005 -PCU HMD2 CMD single 1.089 0.010 0.989 0.005 -PCU HMD3 CMD single 1.089 0.010 0.989 0.005 -PCU C0D C9D double 1.390 0.020 1.390 0.020 -PCU H9D C9D single 1.082 0.013 0.975 0.010 -PCU H0D C0D single 1.082 0.013 0.975 0.010 +PCU CU NA SING n 1.99 0.05 1.99 0.05 +PCU CU NB SING n 1.99 0.05 1.99 0.05 +PCU CU NC SING n 1.99 0.05 1.99 0.05 +PCU CU ND SING n 1.99 0.05 1.99 0.05 +PCU NA C1A SINGLE y 1.359 0.0200 1.359 0.0200 +PCU NA C4A SINGLE y 1.359 0.0200 1.359 0.0200 +PCU C1A C2A DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C1A C5D SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C2A C3A SINGLE y 1.351 0.0167 1.351 0.0167 +PCU C3A C4A DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C4A C5A SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C5A C6A DOUBLE n 1.493 0.0115 1.493 0.0115 +PCU C5A C1B SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C6A C7A SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C6A C0A SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C7A C8A DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C8A NPA SINGLE n 1.340 0.0150 1.340 0.0150 +PCU NPA CMA SINGLE n 1.477 0.0186 1.477 0.0186 +PCU NPA C9A SINGLE n 1.340 0.0150 1.340 0.0150 +PCU C9A C0A DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU NB C1B SINGLE y 1.359 0.0200 1.359 0.0200 +PCU NB C4B SINGLE y 1.359 0.0200 1.359 0.0200 +PCU C1B C2B DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C2B C3B SINGLE y 1.351 0.0167 1.351 0.0167 +PCU C3B C4B DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C4B C5B SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C5B C6B DOUBLE n 1.493 0.0115 1.493 0.0115 +PCU C5B C1C SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C6B C7B SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C6B C0B SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C7B C8B DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C8B NPB SINGLE n 1.340 0.0150 1.340 0.0150 +PCU NPB CMB SINGLE n 1.477 0.0186 1.477 0.0186 +PCU NPB C9B SINGLE n 1.340 0.0150 1.340 0.0150 +PCU C9B C0B DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU NC C1C SINGLE y 1.359 0.0200 1.359 0.0200 +PCU NC C4C SINGLE y 1.359 0.0200 1.359 0.0200 +PCU C1C C2C DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C2C C3C SINGLE y 1.351 0.0167 1.351 0.0167 +PCU C3C C4C DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C4C C5C SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C5C C6C DOUBLE n 1.493 0.0115 1.493 0.0115 +PCU C5C C1D SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C6C C7C SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C6C C0C SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C7C C8C DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C8C NPC SINGLE n 1.340 0.0150 1.340 0.0150 +PCU NPC CMC SINGLE n 1.477 0.0186 1.477 0.0186 +PCU NPC C9C SINGLE n 1.340 0.0150 1.340 0.0150 +PCU C9C C0C DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU ND C1D SINGLE y 1.359 0.0200 1.359 0.0200 +PCU ND C4D SINGLE y 1.359 0.0200 1.359 0.0200 +PCU C1D C2D DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C2D C3D SINGLE y 1.351 0.0167 1.351 0.0167 +PCU C3D C4D DOUBLE y 1.383 0.0200 1.383 0.0200 +PCU C4D C5D SINGLE n 1.404 0.0200 1.404 0.0200 +PCU C5D C6D DOUBLE n 1.493 0.0115 1.493 0.0115 +PCU C6D C7D SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C6D C0D SINGLE n 1.392 0.0100 1.392 0.0100 +PCU C7D C8D DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C8D NPD SINGLE n 1.340 0.0150 1.340 0.0150 +PCU NPD CMD SINGLE n 1.477 0.0186 1.477 0.0186 +PCU NPD C9D SINGLE n 1.340 0.0150 1.340 0.0150 +PCU C9D C0D DOUBLE n 1.363 0.0132 1.363 0.0132 +PCU C2A H2A SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C3A H3A SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C7A H7A SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C8A H8A SINGLE n 1.085 0.0150 0.945 0.0200 +PCU CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU C9A H9A SINGLE n 1.085 0.0150 0.945 0.0200 +PCU C0A H0A SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C2B H2B SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C3B H3B SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C7B H7B SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C8B H8B SINGLE n 1.085 0.0150 0.945 0.0200 +PCU CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU C9B H9B SINGLE n 1.085 0.0150 0.945 0.0200 +PCU C0B H0B SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C2C H2C SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C3C H3C SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C7C H7C SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C8C H8C SINGLE n 1.085 0.0150 0.945 0.0200 +PCU CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU C9C H9C SINGLE n 1.085 0.0150 0.945 0.0200 +PCU C0C H0C SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C2D H2D SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C3D H3D SINGLE n 1.085 0.0150 0.943 0.0139 +PCU C7D H7D SINGLE n 1.085 0.0150 0.942 0.0160 +PCU C8D H8D SINGLE n 1.085 0.0150 0.945 0.0200 +PCU CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0200 +PCU C9D H9D SINGLE n 1.085 0.0150 0.945 0.0200 +PCU C0D H0D SINGLE n 1.085 0.0150 0.942 0.0160 loop_ _chem_comp_angle.comp_id @@ -334,180 +430,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PCU HMD1 CMD HMD2 109.470 3.000 -PCU HMD1 CMD HMD3 109.470 3.000 -PCU HMD2 CMD HMD3 109.470 3.000 -PCU HMD1 CMD NPD 109.470 3.000 -PCU HMD2 CMD NPD 109.470 3.000 -PCU HMD3 CMD NPD 109.470 3.000 -PCU CMD NPD C8D 120.000 3.000 -PCU CMD NPD C9D 120.000 3.000 -PCU C8D NPD C9D 120.000 3.000 -PCU NPD C8D H8D 120.000 3.000 -PCU NPD C8D C7D 120.000 3.000 -PCU H8D C8D C7D 120.000 3.000 -PCU C8D C7D H7D 120.000 3.000 -PCU C8D C7D C6D 120.000 3.000 -PCU H7D C7D C6D 120.000 3.000 -PCU NPD C9D H9D 120.000 3.000 -PCU NPD C9D C0D 120.000 3.000 -PCU H9D C9D C0D 120.000 3.000 -PCU C9D C0D H0D 120.000 3.000 -PCU C9D C0D C6D 120.000 3.000 -PCU H0D C0D C6D 120.000 3.000 -PCU C0D C6D C5D 120.000 3.000 -PCU C0D C6D C7D 120.000 3.000 -PCU C5D C6D C7D 120.000 3.000 -PCU C6D C5D C1A 120.000 3.000 -PCU C6D C5D C4D 120.000 3.000 -PCU C1A C5D C4D 120.000 3.000 -PCU C5D C1A NA 108.000 3.000 -PCU C5D C1A C2A 126.000 3.000 -PCU NA C1A C2A 108.000 3.000 -PCU C5D C4D ND 108.000 3.000 -PCU C5D C4D C3D 126.000 3.000 -PCU ND C4D C3D 108.000 3.000 -PCU C4D ND CU 109.500 3.000 -PCU C4D ND C1D 109.500 3.000 -PCU CU ND C1D 109.500 3.000 -PCU ND CU NA 90.000 3.000 -PCU ND CU NB 90.000 3.000 -PCU ND CU NC 90.000 3.000 -PCU NA CU NB 90.000 3.000 -PCU NA CU NC 90.000 3.000 -PCU NB CU NC 90.000 3.000 -PCU C4D C3D H3D 126.000 3.000 -PCU C4D C3D C2D 108.000 3.000 -PCU H3D C3D C2D 126.000 3.000 -PCU C3D C2D H2D 126.000 3.000 -PCU C3D C2D C1D 108.000 3.000 -PCU H2D C2D C1D 126.000 3.000 -PCU C2D C1D C5C 126.000 3.000 -PCU C2D C1D ND 108.000 3.000 -PCU C5C C1D ND 108.000 3.000 -PCU C1D C5C C6C 120.000 3.000 -PCU C1D C5C C4C 120.000 3.000 -PCU C6C C5C C4C 120.000 3.000 -PCU C5C C6C C0C 120.000 3.000 -PCU C5C C6C C7C 120.000 3.000 -PCU C0C C6C C7C 120.000 3.000 -PCU C6C C0C H0C 120.000 3.000 -PCU C6C C0C C9C 120.000 3.000 -PCU H0C C0C C9C 120.000 3.000 -PCU C0C C9C H9C 120.000 3.000 -PCU C0C C9C NPC 120.000 3.000 -PCU H9C C9C NPC 120.000 3.000 -PCU C9C NPC CMC 120.000 3.000 -PCU C9C NPC C8C 120.000 3.000 -PCU CMC NPC C8C 120.000 3.000 -PCU NPC CMC HMC3 109.470 3.000 -PCU NPC CMC HMC2 109.470 3.000 -PCU NPC CMC HMC1 109.470 3.000 -PCU HMC3 CMC HMC2 109.470 3.000 -PCU HMC3 CMC HMC1 109.470 3.000 -PCU HMC2 CMC HMC1 109.470 3.000 -PCU NPC C8C H8C 120.000 3.000 -PCU NPC C8C C7C 120.000 3.000 -PCU H8C C8C C7C 120.000 3.000 -PCU C8C C7C H7C 120.000 3.000 -PCU C8C C7C C6C 120.000 3.000 -PCU H7C C7C C6C 120.000 3.000 -PCU C5C C4C NC 108.000 3.000 -PCU C5C C4C C3C 126.000 3.000 -PCU NC C4C C3C 108.000 3.000 -PCU C4C NC CU 109.500 3.000 -PCU C4C NC C1C 109.500 3.000 -PCU CU NC C1C 109.500 3.000 -PCU C4C C3C H3C 126.000 3.000 -PCU C4C C3C C2C 108.000 3.000 -PCU H3C C3C C2C 126.000 3.000 -PCU C3C C2C H2C 126.000 3.000 -PCU C3C C2C C1C 108.000 3.000 -PCU H2C C2C C1C 126.000 3.000 -PCU C2C C1C C5B 126.000 3.000 -PCU C2C C1C NC 108.000 3.000 -PCU C5B C1C NC 108.000 3.000 -PCU C1C C5B C6B 120.000 3.000 -PCU C1C C5B C4B 120.000 3.000 -PCU C6B C5B C4B 120.000 3.000 -PCU C5B C6B C0B 120.000 3.000 -PCU C5B C6B C7B 120.000 3.000 -PCU C0B C6B C7B 120.000 3.000 -PCU C6B C0B H0B 120.000 3.000 -PCU C6B C0B C9B 120.000 3.000 -PCU H0B C0B C9B 120.000 3.000 -PCU C0B C9B H9B 120.000 3.000 -PCU C0B C9B NPB 120.000 3.000 -PCU H9B C9B NPB 120.000 3.000 -PCU C9B NPB CMB 120.000 3.000 -PCU C9B NPB C8B 120.000 3.000 -PCU CMB NPB C8B 120.000 3.000 -PCU NPB CMB HMB3 109.470 3.000 -PCU NPB CMB HMB2 109.470 3.000 -PCU NPB CMB HMB1 109.470 3.000 -PCU HMB3 CMB HMB2 109.470 3.000 -PCU HMB3 CMB HMB1 109.470 3.000 -PCU HMB2 CMB HMB1 109.470 3.000 -PCU NPB C8B H8B 120.000 3.000 -PCU NPB C8B C7B 120.000 3.000 -PCU H8B C8B C7B 120.000 3.000 -PCU C8B C7B H7B 120.000 3.000 -PCU C8B C7B C6B 120.000 3.000 -PCU H7B C7B C6B 120.000 3.000 -PCU C5B C4B NB 108.000 3.000 -PCU C5B C4B C3B 126.000 3.000 -PCU NB C4B C3B 108.000 3.000 -PCU C4B NB CU 109.500 3.000 -PCU C4B NB C1B 109.500 3.000 -PCU CU NB C1B 109.500 3.000 -PCU C4B C3B H3B 126.000 3.000 -PCU C4B C3B C2B 108.000 3.000 -PCU H3B C3B C2B 126.000 3.000 -PCU C3B C2B H2B 126.000 3.000 -PCU C3B C2B C1B 108.000 3.000 -PCU H2B C2B C1B 126.000 3.000 -PCU C2B C1B C5A 126.000 3.000 -PCU C2B C1B NB 108.000 3.000 -PCU C5A C1B NB 108.000 3.000 -PCU C1B C5A C4A 120.000 3.000 -PCU C1B C5A C6A 120.000 3.000 -PCU C4A C5A C6A 120.000 3.000 -PCU C5A C4A C3A 126.000 3.000 -PCU C5A C4A NA 108.000 3.000 -PCU C3A C4A NA 108.000 3.000 -PCU C4A C3A H3A 126.000 3.000 -PCU C4A C3A C2A 108.000 3.000 -PCU H3A C3A C2A 126.000 3.000 -PCU C3A C2A H2A 126.000 3.000 -PCU C3A C2A C1A 108.000 3.000 -PCU H2A C2A C1A 126.000 3.000 -PCU C4A NA CU 109.500 3.000 -PCU C4A NA C1A 109.500 3.000 -PCU CU NA C1A 109.500 3.000 -PCU C5A C6A C0A 120.000 3.000 -PCU C5A C6A C7A 120.000 3.000 -PCU C0A C6A C7A 120.000 3.000 -PCU C6A C0A H0A 120.000 3.000 -PCU C6A C0A C9A 120.000 3.000 -PCU H0A C0A C9A 120.000 3.000 -PCU C0A C9A H9A 120.000 3.000 -PCU C0A C9A NPA 120.000 3.000 -PCU H9A C9A NPA 120.000 3.000 -PCU C9A NPA CMA 120.000 3.000 -PCU C9A NPA C8A 120.000 3.000 -PCU CMA NPA C8A 120.000 3.000 -PCU NPA CMA HMA3 109.470 3.000 -PCU NPA CMA HMA2 109.470 3.000 -PCU NPA CMA HMA1 109.470 3.000 -PCU HMA3 CMA HMA2 109.470 3.000 -PCU HMA3 CMA HMA1 109.470 3.000 -PCU HMA2 CMA HMA1 109.470 3.000 -PCU NPA C8A H8A 120.000 3.000 -PCU NPA C8A C7A 120.000 3.000 -PCU H8A C8A C7A 120.000 3.000 -PCU C8A C7A H7A 120.000 3.000 -PCU C8A C7A C6A 120.000 3.000 -PCU H7A C7A C6A 120.000 3.000 +PCU C1A NA C4A 106.256 1.50 +PCU NA C1A C2A 108.433 1.50 +PCU NA C1A C5D 122.598 3.00 +PCU C2A C1A C5D 128.970 3.00 +PCU C1A C2A C3A 108.440 3.00 +PCU C1A C2A H2A 125.316 3.00 +PCU C3A C2A H2A 126.244 1.50 +PCU C2A C3A C4A 108.440 3.00 +PCU C2A C3A H3A 126.244 1.50 +PCU C4A C3A H3A 125.316 3.00 +PCU NA C4A C3A 108.433 1.50 +PCU NA C4A C5A 122.598 3.00 +PCU C3A C4A C5A 128.970 3.00 +PCU C4A C5A C6A 119.204 3.00 +PCU C4A C5A C1B 121.591 3.00 +PCU C6A C5A C1B 119.204 3.00 +PCU C5A C6A C7A 121.225 1.50 +PCU C5A C6A C0A 121.225 1.50 +PCU C7A C6A C0A 117.550 1.50 +PCU C6A C7A C8A 120.298 1.50 +PCU C6A C7A H7A 120.019 1.50 +PCU C8A C7A H7A 119.682 1.50 +PCU C7A C8A NPA 120.828 1.50 +PCU C7A C8A H8A 119.789 1.50 +PCU NPA C8A H8A 119.383 1.50 +PCU C8A NPA CMA 119.901 1.50 +PCU C8A NPA C9A 120.198 1.50 +PCU CMA NPA C9A 119.901 1.50 +PCU NPA CMA HMA1 109.504 1.50 +PCU NPA CMA HMA2 109.504 1.50 +PCU NPA CMA HMA3 109.504 1.50 +PCU HMA1 CMA HMA2 109.444 1.72 +PCU HMA1 CMA HMA3 109.444 1.72 +PCU HMA2 CMA HMA3 109.444 1.72 +PCU NPA C9A C0A 120.828 1.50 +PCU NPA C9A H9A 119.383 1.50 +PCU C0A C9A H9A 119.789 1.50 +PCU C6A C0A C9A 120.298 1.50 +PCU C6A C0A H0A 120.019 1.50 +PCU C9A C0A H0A 119.682 1.50 +PCU C1B NB C4B 106.256 1.50 +PCU C5A C1B NB 122.598 3.00 +PCU C5A C1B C2B 128.970 3.00 +PCU NB C1B C2B 108.433 1.50 +PCU C1B C2B C3B 108.440 3.00 +PCU C1B C2B H2B 125.316 3.00 +PCU C3B C2B H2B 126.244 1.50 +PCU C2B C3B C4B 108.440 3.00 +PCU C2B C3B H3B 126.244 1.50 +PCU C4B C3B H3B 125.316 3.00 +PCU NB C4B C3B 108.433 1.50 +PCU NB C4B C5B 122.598 3.00 +PCU C3B C4B C5B 128.970 3.00 +PCU C4B C5B C6B 119.204 3.00 +PCU C4B C5B C1C 121.591 3.00 +PCU C6B C5B C1C 119.204 3.00 +PCU C5B C6B C7B 121.225 1.50 +PCU C5B C6B C0B 121.225 1.50 +PCU C7B C6B C0B 117.550 1.50 +PCU C6B C7B C8B 120.298 1.50 +PCU C6B C7B H7B 120.019 1.50 +PCU C8B C7B H7B 119.682 1.50 +PCU C7B C8B NPB 120.828 1.50 +PCU C7B C8B H8B 119.789 1.50 +PCU NPB C8B H8B 119.383 1.50 +PCU C8B NPB CMB 119.901 1.50 +PCU C8B NPB C9B 120.198 1.50 +PCU CMB NPB C9B 119.901 1.50 +PCU NPB CMB HMB1 109.504 1.50 +PCU NPB CMB HMB2 109.504 1.50 +PCU NPB CMB HMB3 109.504 1.50 +PCU HMB1 CMB HMB2 109.444 1.72 +PCU HMB1 CMB HMB3 109.444 1.72 +PCU HMB2 CMB HMB3 109.444 1.72 +PCU NPB C9B C0B 120.828 1.50 +PCU NPB C9B H9B 119.383 1.50 +PCU C0B C9B H9B 119.789 1.50 +PCU C6B C0B C9B 120.298 1.50 +PCU C6B C0B H0B 120.019 1.50 +PCU C9B C0B H0B 119.682 1.50 +PCU C1C NC C4C 106.256 1.50 +PCU C5B C1C NC 122.598 3.00 +PCU C5B C1C C2C 128.970 3.00 +PCU NC C1C C2C 108.433 1.50 +PCU C1C C2C C3C 108.440 3.00 +PCU C1C C2C H2C 125.316 3.00 +PCU C3C C2C H2C 126.244 1.50 +PCU C2C C3C C4C 108.440 3.00 +PCU C2C C3C H3C 126.244 1.50 +PCU C4C C3C H3C 125.316 3.00 +PCU NC C4C C3C 108.433 1.50 +PCU NC C4C C5C 122.598 3.00 +PCU C3C C4C C5C 128.970 3.00 +PCU C4C C5C C6C 119.204 3.00 +PCU C4C C5C C1D 121.591 3.00 +PCU C6C C5C C1D 119.204 3.00 +PCU C5C C6C C7C 121.225 1.50 +PCU C5C C6C C0C 121.225 1.50 +PCU C7C C6C C0C 117.550 1.50 +PCU C6C C7C C8C 120.298 1.50 +PCU C6C C7C H7C 120.019 1.50 +PCU C8C C7C H7C 119.682 1.50 +PCU C7C C8C NPC 120.828 1.50 +PCU C7C C8C H8C 119.789 1.50 +PCU NPC C8C H8C 119.383 1.50 +PCU C8C NPC CMC 119.901 1.50 +PCU C8C NPC C9C 120.198 1.50 +PCU CMC NPC C9C 119.901 1.50 +PCU NPC CMC HMC1 109.504 1.50 +PCU NPC CMC HMC2 109.504 1.50 +PCU NPC CMC HMC3 109.504 1.50 +PCU HMC1 CMC HMC2 109.444 1.72 +PCU HMC1 CMC HMC3 109.444 1.72 +PCU HMC2 CMC HMC3 109.444 1.72 +PCU NPC C9C C0C 120.828 1.50 +PCU NPC C9C H9C 119.383 1.50 +PCU C0C C9C H9C 119.789 1.50 +PCU C6C C0C C9C 120.298 1.50 +PCU C6C C0C H0C 120.019 1.50 +PCU C9C C0C H0C 119.682 1.50 +PCU C1D ND C4D 106.256 1.50 +PCU C5C C1D ND 122.598 3.00 +PCU C5C C1D C2D 128.970 3.00 +PCU ND C1D C2D 108.433 1.50 +PCU C1D C2D C3D 108.440 3.00 +PCU C1D C2D H2D 125.316 3.00 +PCU C3D C2D H2D 126.244 1.50 +PCU C2D C3D C4D 108.440 3.00 +PCU C2D C3D H3D 126.244 1.50 +PCU C4D C3D H3D 125.316 3.00 +PCU ND C4D C3D 108.433 1.50 +PCU ND C4D C5D 122.598 3.00 +PCU C3D C4D C5D 128.970 3.00 +PCU C1A C5D C4D 121.591 3.00 +PCU C1A C5D C6D 119.204 3.00 +PCU C4D C5D C6D 119.204 3.00 +PCU C5D C6D C7D 121.225 1.50 +PCU C5D C6D C0D 121.225 1.50 +PCU C7D C6D C0D 117.550 1.50 +PCU C6D C7D C8D 120.298 1.50 +PCU C6D C7D H7D 120.019 1.50 +PCU C8D C7D H7D 119.682 1.50 +PCU C7D C8D NPD 120.828 1.50 +PCU C7D C8D H8D 119.789 1.50 +PCU NPD C8D H8D 119.383 1.50 +PCU C8D NPD CMD 119.901 1.50 +PCU C8D NPD C9D 120.198 1.50 +PCU CMD NPD C9D 119.901 1.50 +PCU NPD CMD HMD1 109.504 1.50 +PCU NPD CMD HMD2 109.504 1.50 +PCU NPD CMD HMD3 109.504 1.50 +PCU HMD1 CMD HMD2 109.444 1.72 +PCU HMD1 CMD HMD3 109.444 1.72 +PCU HMD2 CMD HMD3 109.444 1.72 +PCU NPD C9D C0D 120.828 1.50 +PCU NPD C9D H9D 119.383 1.50 +PCU C0D C9D H9D 119.789 1.50 +PCU C6D C0D C9D 120.298 1.50 +PCU C6D C0D H0D 120.019 1.50 +PCU C9D C0D H0D 119.682 1.50 +PCU NC CU NB 90.0 5.0 +PCU NC CU NA 180.0 5.0 +PCU NC CU ND 90.0 5.0 +PCU NB CU NA 90.0 5.0 +PCU NB CU ND 180.0 5.0 +PCU NA CU ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -519,178 +607,332 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PCU var_1 HMD3 CMD NPD C9D -119.941 20.000 1 -PCU CONST_1 CMD NPD C8D C7D 180.000 0.000 0 -PCU CONST_2 NPD C8D C7D C6D 0.000 0.000 0 -PCU CONST_3 CMD NPD C9D C0D 180.000 0.000 0 -PCU CONST_4 NPD C9D C0D C6D 0.000 0.000 0 -PCU CONST_5 C9D C0D C6D C5D 180.000 0.000 0 -PCU CONST_6 C0D C6D C7D C8D 0.000 0.000 0 -PCU CONST_7 C0D C6D C5D C4D 6.741 0.000 0 -PCU var_2 C6D C5D C1A NA -175.035 20.000 1 -PCU CONST_8 C5D C1A C2A C3A 180.000 0.000 0 -PCU var_3 C6D C5D C4D C3D 7.415 20.000 1 -PCU var_4 C5D C4D ND CU -35.614 20.000 1 -PCU CONST_9 C4D ND C1D C2D 38.947 0.000 0 -PCU var_5 C4D ND CU NA 12.185 20.000 1 -PCU var_6 ND CU NA C4A -140.228 20.000 1 -PCU var_7 ND CU NB C4B -104.908 20.000 1 -PCU var_8 ND CU NC C4C -11.055 20.000 1 -PCU CONST_10 C5D C4D C3D C2D 180.000 0.000 0 -PCU CONST_11 C4D C3D C2D C1D 4.224 0.000 0 -PCU CONST_12 C3D C2D C1D C5C 180.000 0.000 0 -PCU var_9 C2D C1D C5C C4C 178.006 20.000 1 -PCU CONST_13 C1D C5C C6C C0C 172.985 0.000 0 -PCU CONST_14 C5C C6C C7C C8C 180.000 0.000 0 -PCU CONST_15 C5C C6C C0C C9C 180.000 0.000 0 -PCU CONST_16 C6C C0C C9C NPC 0.000 0.000 0 -PCU CONST_17 C0C C9C NPC C8C 0.000 0.000 0 -PCU var_10 C9C NPC CMC HMC1 0.040 20.000 1 -PCU CONST_18 C9C NPC C8C C7C 0.000 0.000 0 -PCU CONST_19 NPC C8C C7C C6C 0.000 0.000 0 -PCU var_11 C1D C5C C4C C3C 173.323 20.000 1 -PCU var_12 C5C C4C NC CU 31.736 20.000 1 -PCU CONST_20 C4C NC C1C C2C -37.595 0.000 0 -PCU CONST_21 C5C C4C C3C C2C 180.000 0.000 0 -PCU CONST_22 C4C C3C C2C C1C -3.774 0.000 0 -PCU CONST_23 C3C C2C C1C C5B 180.000 0.000 0 -PCU var_13 C2C C1C C5B C4B 179.518 20.000 1 -PCU CONST_24 C1C C5B C6B C0B -167.971 0.000 0 -PCU CONST_25 C5B C6B C7B C8B 180.000 0.000 0 -PCU CONST_26 C5B C6B C0B C9B 180.000 0.000 0 -PCU CONST_27 C6B C0B C9B NPB 0.000 0.000 0 -PCU CONST_28 C0B C9B NPB C8B 0.000 0.000 0 -PCU var_14 C9B NPB CMB HMB1 0.050 20.000 1 -PCU CONST_29 C9B NPB C8B C7B 0.000 0.000 0 -PCU CONST_30 NPB C8B C7B C6B 0.000 0.000 0 -PCU var_15 C1C C5B C4B C3B -173.143 20.000 1 -PCU var_16 C5B C4B NB CU -30.423 20.000 1 -PCU CONST_31 C4B NB C1B C2B 32.823 0.000 0 -PCU CONST_32 C5B C4B C3B C2B 180.000 0.000 0 -PCU CONST_33 C4B C3B C2B C1B -0.213 0.000 0 -PCU CONST_34 C3B C2B C1B C5A 180.000 0.000 0 -PCU var_17 C2B C1B C5A C6A 3.985 20.000 1 -PCU var_18 C1B C5A C4A NA -12.898 20.000 1 -PCU CONST_35 C5A C4A C3A C2A 180.000 0.000 0 -PCU CONST_36 C4A C3A C2A C1A 4.113 0.000 0 -PCU var_19 C5A C4A NA CU 22.784 20.000 1 -PCU CONST_37 C4A NA C1A C5D 134.794 0.000 0 -PCU CONST_38 C1B C5A C6A C0A 174.525 0.000 0 -PCU CONST_39 C5A C6A C7A C8A 180.000 0.000 0 -PCU CONST_40 C5A C6A C0A C9A 180.000 0.000 0 -PCU CONST_41 C6A C0A C9A NPA 0.000 0.000 0 -PCU CONST_42 C0A C9A NPA C8A 0.000 0.000 0 -PCU var_20 C9A NPA CMA HMA1 -0.246 20.000 1 -PCU CONST_43 C9A NPA C8A C7A 0.000 0.000 0 -PCU CONST_44 NPA C8A C7A C6A 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -PCU chir_01 NA CU C1A C4A positiv -PCU chir_02 NB CU C1B C4B negativ -PCU chir_03 NC CU C1C C4C positiv -PCU chir_04 ND CU C1D C4D negativ +PCU const_81 C2A C1A NA C4A 0.000 0.0 1 +PCU const_137 C3A C4A NA C1A 0.000 0.0 1 +PCU sp2_sp2_17 C6A C0A C9A NPA 0.000 5.0 1 +PCU sp2_sp2_20 H0A C0A C9A H9A 0.000 5.0 1 +PCU const_95 C2B C1B NB C4B 0.000 0.0 1 +PCU const_159 C3B C4B NB C1B 0.000 0.0 1 +PCU const_97 NB C1B C2B C3B 0.000 0.0 1 +PCU const_100 C5A C1B C2B H2B 0.000 0.0 1 +PCU const_101 C1B C2B C3B C4B 0.000 0.0 1 +PCU const_104 H2B C2B C3B H3B 0.000 0.0 1 +PCU const_105 C2B C3B C4B NB 0.000 0.0 1 +PCU const_108 H3B C3B C4B C5B 0.000 0.0 1 +PCU sp2_sp2_161 C3B C4B C5B C6B 180.000 5.0 2 +PCU sp2_sp2_164 NB C4B C5B C1C 180.000 5.0 2 +PCU sp2_sp2_165 C4B C5B C6B C7B 180.000 5.0 2 +PCU sp2_sp2_168 C1C C5B C6B C0B 180.000 5.0 2 +PCU sp2_sp2_169 C2C C1C C5B C4B 180.000 5.0 2 +PCU sp2_sp2_172 NC C1C C5B C6B 180.000 5.0 2 +PCU sp2_sp2_21 C0B C6B C7B C8B 0.000 5.0 1 +PCU sp2_sp2_24 C5B C6B C7B H7B 0.000 5.0 1 +PCU sp2_sp2_173 C9B C0B C6B C7B 0.000 5.0 1 +PCU sp2_sp2_176 H0B C0B C6B C5B 0.000 5.0 1 +PCU const_83 NA C1A C2A C3A 0.000 0.0 1 +PCU const_86 C5D C1A C2A H2A 0.000 0.0 1 +PCU sp2_sp2_139 C2A C1A C5D C4D 180.000 5.0 2 +PCU sp2_sp2_142 NA C1A C5D C6D 180.000 5.0 2 +PCU sp2_sp2_25 C6B C7B C8B NPB 0.000 5.0 1 +PCU sp2_sp2_28 H7B C7B C8B H8B 0.000 5.0 1 +PCU sp2_sp2_29 C7B C8B NPB C9B 0.000 5.0 1 +PCU sp2_sp2_32 H8B C8B NPB CMB 0.000 5.0 1 +PCU sp2_sp3_7 C8B NPB CMB HMB1 150.000 20.0 6 +PCU sp2_sp2_33 C0B C9B NPB C8B 0.000 5.0 1 +PCU sp2_sp2_36 H9B C9B NPB CMB 0.000 5.0 1 +PCU sp2_sp2_37 C6B C0B C9B NPB 0.000 5.0 1 +PCU sp2_sp2_40 H0B C0B C9B H9B 0.000 5.0 1 +PCU const_109 C2C C1C NC C4C 0.000 0.0 1 +PCU const_177 C3C C4C NC C1C 0.000 0.0 1 +PCU const_111 NC C1C C2C C3C 0.000 0.0 1 +PCU const_114 C5B C1C C2C H2C 0.000 0.0 1 +PCU const_115 C1C C2C C3C C4C 0.000 0.0 1 +PCU const_118 H2C C2C C3C H3C 0.000 0.0 1 +PCU const_119 C2C C3C C4C NC 0.000 0.0 1 +PCU const_122 H3C C3C C4C C5C 0.000 0.0 1 +PCU const_87 C1A C2A C3A C4A 0.000 0.0 1 +PCU const_90 H2A C2A C3A H3A 0.000 0.0 1 +PCU sp2_sp2_179 C3C C4C C5C C6C 180.000 5.0 2 +PCU sp2_sp2_182 NC C4C C5C C1D 180.000 5.0 2 +PCU sp2_sp2_183 C4C C5C C6C C7C 180.000 5.0 2 +PCU sp2_sp2_186 C1D C5C C6C C0C 180.000 5.0 2 +PCU sp2_sp2_187 C2D C1D C5C C4C 180.000 5.0 2 +PCU sp2_sp2_190 ND C1D C5C C6C 180.000 5.0 2 +PCU sp2_sp2_41 C0C C6C C7C C8C 0.000 5.0 1 +PCU sp2_sp2_44 C5C C6C C7C H7C 0.000 5.0 1 +PCU sp2_sp2_191 C9C C0C C6C C7C 0.000 5.0 1 +PCU sp2_sp2_194 H0C C0C C6C C5C 0.000 5.0 1 +PCU sp2_sp2_45 C6C C7C C8C NPC 0.000 5.0 1 +PCU sp2_sp2_48 H7C C7C C8C H8C 0.000 5.0 1 +PCU sp2_sp2_49 C7C C8C NPC C9C 0.000 5.0 1 +PCU sp2_sp2_52 H8C C8C NPC CMC 0.000 5.0 1 +PCU sp2_sp3_13 C8C NPC CMC HMC1 150.000 20.0 6 +PCU sp2_sp2_53 C0C C9C NPC C8C 0.000 5.0 1 +PCU sp2_sp2_56 H9C C9C NPC CMC 0.000 5.0 1 +PCU sp2_sp2_57 C6C C0C C9C NPC 0.000 5.0 1 +PCU sp2_sp2_60 H0C C0C C9C H9C 0.000 5.0 1 +PCU const_123 C2D C1D ND C4D 0.000 0.0 1 +PCU const_195 C3D C4D ND C1D 0.000 0.0 1 +PCU const_91 C2A C3A C4A NA 0.000 0.0 1 +PCU const_94 H3A C3A C4A C5A 0.000 0.0 1 +PCU const_125 ND C1D C2D C3D 0.000 0.0 1 +PCU const_128 C5C C1D C2D H2D 0.000 0.0 1 +PCU const_129 C1D C2D C3D C4D 0.000 0.0 1 +PCU const_132 H2D C2D C3D H3D 0.000 0.0 1 +PCU const_133 C2D C3D C4D ND 0.000 0.0 1 +PCU const_136 H3D C3D C4D C5D 0.000 0.0 1 +PCU sp2_sp2_197 C3D C4D C5D C1A 180.000 5.0 2 +PCU sp2_sp2_200 ND C4D C5D C6D 180.000 5.0 2 +PCU sp2_sp2_201 C1A C5D C6D C7D 180.000 5.0 2 +PCU sp2_sp2_204 C4D C5D C6D C0D 180.000 5.0 2 +PCU sp2_sp2_61 C0D C6D C7D C8D 0.000 5.0 1 +PCU sp2_sp2_64 C5D C6D C7D H7D 0.000 5.0 1 +PCU sp2_sp2_205 C9D C0D C6D C7D 0.000 5.0 1 +PCU sp2_sp2_208 H0D C0D C6D C5D 0.000 5.0 1 +PCU sp2_sp2_65 C6D C7D C8D NPD 0.000 5.0 1 +PCU sp2_sp2_68 H7D C7D C8D H8D 0.000 5.0 1 +PCU sp2_sp2_69 C7D C8D NPD C9D 0.000 5.0 1 +PCU sp2_sp2_72 H8D C8D NPD CMD 0.000 5.0 1 +PCU sp2_sp3_19 C8D NPD CMD HMD1 150.000 20.0 6 +PCU sp2_sp2_73 C0D C9D NPD C8D 0.000 5.0 1 +PCU sp2_sp2_76 H9D C9D NPD CMD 0.000 5.0 1 +PCU sp2_sp2_143 C3A C4A C5A C6A 180.000 5.0 2 +PCU sp2_sp2_146 NA C4A C5A C1B 180.000 5.0 2 +PCU sp2_sp2_77 C6D C0D C9D NPD 0.000 5.0 1 +PCU sp2_sp2_80 H0D C0D C9D H9D 0.000 5.0 1 +PCU sp2_sp2_151 C2B C1B C5A C4A 180.000 5.0 2 +PCU sp2_sp2_154 NB C1B C5A C6A 180.000 5.0 2 +PCU sp2_sp2_147 C4A C5A C6A C7A 180.000 5.0 2 +PCU sp2_sp2_150 C1B C5A C6A C0A 180.000 5.0 2 +PCU sp2_sp2_155 C9A C0A C6A C7A 0.000 5.0 1 +PCU sp2_sp2_158 H0A C0A C6A C5A 0.000 5.0 1 +PCU sp2_sp2_1 C0A C6A C7A C8A 0.000 5.0 1 +PCU sp2_sp2_4 C5A C6A C7A H7A 0.000 5.0 1 +PCU sp2_sp2_5 C6A C7A C8A NPA 0.000 5.0 1 +PCU sp2_sp2_8 H7A C7A C8A H8A 0.000 5.0 1 +PCU sp2_sp2_9 C7A C8A NPA C9A 0.000 5.0 1 +PCU sp2_sp2_12 H8A C8A NPA CMA 0.000 5.0 1 +PCU sp2_sp3_1 C8A NPA CMA HMA1 150.000 20.0 6 +PCU sp2_sp2_13 C0A C9A NPA C8A 0.000 5.0 1 +PCU sp2_sp2_16 H9A C9A NPA CMA 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PCU plan-1 C1A 0.020 -PCU plan-1 NA 0.020 -PCU plan-1 C2A 0.020 -PCU plan-1 C5D 0.020 -PCU plan-1 C3A 0.020 -PCU plan-1 C4A 0.020 -PCU plan-1 H2A 0.020 -PCU plan-1 H3A 0.020 -PCU plan-1 C5A 0.020 -PCU plan-2 C5A 0.020 -PCU plan-2 C4A 0.020 -PCU plan-2 C6A 0.020 -PCU plan-2 C1B 0.020 -PCU plan-2 C7A 0.020 -PCU plan-2 C0A 0.020 -PCU plan-2 C8A 0.020 -PCU plan-2 NPA 0.020 -PCU plan-2 C9A 0.020 -PCU plan-2 H7A 0.020 -PCU plan-2 H8A 0.020 -PCU plan-2 CMA 0.020 -PCU plan-2 H9A 0.020 -PCU plan-2 H0A 0.020 -PCU plan-3 C1B 0.020 -PCU plan-3 C5A 0.020 -PCU plan-3 NB 0.020 -PCU plan-3 C2B 0.020 -PCU plan-3 C3B 0.020 -PCU plan-3 C4B 0.020 -PCU plan-3 H2B 0.020 -PCU plan-3 H3B 0.020 -PCU plan-3 C5B 0.020 -PCU plan-4 C5B 0.020 -PCU plan-4 C4B 0.020 -PCU plan-4 C6B 0.020 -PCU plan-4 C1C 0.020 -PCU plan-4 C7B 0.020 -PCU plan-4 C0B 0.020 -PCU plan-4 C8B 0.020 -PCU plan-4 NPB 0.020 -PCU plan-4 C9B 0.020 -PCU plan-4 H7B 0.020 -PCU plan-4 H8B 0.020 -PCU plan-4 CMB 0.020 -PCU plan-4 H9B 0.020 -PCU plan-4 H0B 0.020 -PCU plan-5 C1C 0.020 -PCU plan-5 C5B 0.020 -PCU plan-5 NC 0.020 -PCU plan-5 C2C 0.020 -PCU plan-5 C3C 0.020 -PCU plan-5 C4C 0.020 -PCU plan-5 H2C 0.020 -PCU plan-5 H3C 0.020 -PCU plan-5 C5C 0.020 -PCU plan-6 C5C 0.020 -PCU plan-6 C4C 0.020 -PCU plan-6 C6C 0.020 -PCU plan-6 C1D 0.020 -PCU plan-6 C7C 0.020 -PCU plan-6 C0C 0.020 -PCU plan-6 C8C 0.020 -PCU plan-6 NPC 0.020 -PCU plan-6 C9C 0.020 -PCU plan-6 H7C 0.020 -PCU plan-6 H8C 0.020 -PCU plan-6 CMC 0.020 -PCU plan-6 H9C 0.020 -PCU plan-6 H0C 0.020 -PCU plan-7 C1D 0.020 -PCU plan-7 C5C 0.020 -PCU plan-7 ND 0.020 -PCU plan-7 C2D 0.020 -PCU plan-7 C3D 0.020 -PCU plan-7 C4D 0.020 -PCU plan-7 H2D 0.020 -PCU plan-7 H3D 0.020 -PCU plan-7 C5D 0.020 -PCU plan-8 C5D 0.020 -PCU plan-8 C1A 0.020 -PCU plan-8 C4D 0.020 -PCU plan-8 C6D 0.020 -PCU plan-8 C7D 0.020 -PCU plan-8 C0D 0.020 -PCU plan-8 C8D 0.020 -PCU plan-8 NPD 0.020 -PCU plan-8 C9D 0.020 -PCU plan-8 H7D 0.020 -PCU plan-8 H8D 0.020 -PCU plan-8 CMD 0.020 -PCU plan-8 H9D 0.020 -PCU plan-8 H0D 0.020 +PCU plan-1 C1A 0.020 +PCU plan-1 C2A 0.020 +PCU plan-1 C3A 0.020 +PCU plan-1 C4A 0.020 +PCU plan-1 C5A 0.020 +PCU plan-1 C5D 0.020 +PCU plan-1 H2A 0.020 +PCU plan-1 H3A 0.020 +PCU plan-1 NA 0.020 +PCU plan-2 C1B 0.020 +PCU plan-2 C2B 0.020 +PCU plan-2 C3B 0.020 +PCU plan-2 C4B 0.020 +PCU plan-2 C5A 0.020 +PCU plan-2 C5B 0.020 +PCU plan-2 H2B 0.020 +PCU plan-2 H3B 0.020 +PCU plan-2 NB 0.020 +PCU plan-3 C1C 0.020 +PCU plan-3 C2C 0.020 +PCU plan-3 C3C 0.020 +PCU plan-3 C4C 0.020 +PCU plan-3 C5B 0.020 +PCU plan-3 C5C 0.020 +PCU plan-3 H2C 0.020 +PCU plan-3 H3C 0.020 +PCU plan-3 NC 0.020 +PCU plan-4 C1D 0.020 +PCU plan-4 C2D 0.020 +PCU plan-4 C3D 0.020 +PCU plan-4 C4D 0.020 +PCU plan-4 C5C 0.020 +PCU plan-4 C5D 0.020 +PCU plan-4 H2D 0.020 +PCU plan-4 H3D 0.020 +PCU plan-4 ND 0.020 +PCU plan-5 C1B 0.020 +PCU plan-5 C4A 0.020 +PCU plan-5 C5A 0.020 +PCU plan-5 C6A 0.020 +PCU plan-6 C0A 0.020 +PCU plan-6 C5A 0.020 +PCU plan-6 C6A 0.020 +PCU plan-6 C7A 0.020 +PCU plan-7 C6A 0.020 +PCU plan-7 C7A 0.020 +PCU plan-7 C8A 0.020 +PCU plan-7 H7A 0.020 +PCU plan-8 C7A 0.020 +PCU plan-8 C8A 0.020 +PCU plan-8 H8A 0.020 +PCU plan-8 NPA 0.020 +PCU plan-9 C8A 0.020 +PCU plan-9 C9A 0.020 +PCU plan-9 CMA 0.020 +PCU plan-9 NPA 0.020 +PCU plan-10 C0A 0.020 +PCU plan-10 C9A 0.020 +PCU plan-10 H9A 0.020 +PCU plan-10 NPA 0.020 +PCU plan-11 C0A 0.020 +PCU plan-11 C6A 0.020 +PCU plan-11 C9A 0.020 +PCU plan-11 H0A 0.020 +PCU plan-12 C1C 0.020 +PCU plan-12 C4B 0.020 +PCU plan-12 C5B 0.020 +PCU plan-12 C6B 0.020 +PCU plan-13 C0B 0.020 +PCU plan-13 C5B 0.020 +PCU plan-13 C6B 0.020 +PCU plan-13 C7B 0.020 +PCU plan-14 C6B 0.020 +PCU plan-14 C7B 0.020 +PCU plan-14 C8B 0.020 +PCU plan-14 H7B 0.020 +PCU plan-15 C7B 0.020 +PCU plan-15 C8B 0.020 +PCU plan-15 H8B 0.020 +PCU plan-15 NPB 0.020 +PCU plan-16 C8B 0.020 +PCU plan-16 C9B 0.020 +PCU plan-16 CMB 0.020 +PCU plan-16 NPB 0.020 +PCU plan-17 C0B 0.020 +PCU plan-17 C9B 0.020 +PCU plan-17 H9B 0.020 +PCU plan-17 NPB 0.020 +PCU plan-18 C0B 0.020 +PCU plan-18 C6B 0.020 +PCU plan-18 C9B 0.020 +PCU plan-18 H0B 0.020 +PCU plan-19 C1D 0.020 +PCU plan-19 C4C 0.020 +PCU plan-19 C5C 0.020 +PCU plan-19 C6C 0.020 +PCU plan-20 C0C 0.020 +PCU plan-20 C5C 0.020 +PCU plan-20 C6C 0.020 +PCU plan-20 C7C 0.020 +PCU plan-21 C6C 0.020 +PCU plan-21 C7C 0.020 +PCU plan-21 C8C 0.020 +PCU plan-21 H7C 0.020 +PCU plan-22 C7C 0.020 +PCU plan-22 C8C 0.020 +PCU plan-22 H8C 0.020 +PCU plan-22 NPC 0.020 +PCU plan-23 C8C 0.020 +PCU plan-23 C9C 0.020 +PCU plan-23 CMC 0.020 +PCU plan-23 NPC 0.020 +PCU plan-24 C0C 0.020 +PCU plan-24 C9C 0.020 +PCU plan-24 H9C 0.020 +PCU plan-24 NPC 0.020 +PCU plan-25 C0C 0.020 +PCU plan-25 C6C 0.020 +PCU plan-25 C9C 0.020 +PCU plan-25 H0C 0.020 +PCU plan-26 C1A 0.020 +PCU plan-26 C4D 0.020 +PCU plan-26 C5D 0.020 +PCU plan-26 C6D 0.020 +PCU plan-27 C0D 0.020 +PCU plan-27 C5D 0.020 +PCU plan-27 C6D 0.020 +PCU plan-27 C7D 0.020 +PCU plan-28 C6D 0.020 +PCU plan-28 C7D 0.020 +PCU plan-28 C8D 0.020 +PCU plan-28 H7D 0.020 +PCU plan-29 C7D 0.020 +PCU plan-29 C8D 0.020 +PCU plan-29 H8D 0.020 +PCU plan-29 NPD 0.020 +PCU plan-30 C8D 0.020 +PCU plan-30 C9D 0.020 +PCU plan-30 CMD 0.020 +PCU plan-30 NPD 0.020 +PCU plan-31 C0D 0.020 +PCU plan-31 C9D 0.020 +PCU plan-31 H9D 0.020 +PCU plan-31 NPD 0.020 +PCU plan-32 C0D 0.020 +PCU plan-32 C6D 0.020 +PCU plan-32 C9D 0.020 +PCU plan-32 H0D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PCU ring-1 NA YES +PCU ring-1 C1A YES +PCU ring-1 C2A YES +PCU ring-1 C3A YES +PCU ring-1 C4A YES +PCU ring-2 C6A NO +PCU ring-2 C7A NO +PCU ring-2 C8A NO +PCU ring-2 NPA NO +PCU ring-2 C9A NO +PCU ring-2 C0A NO +PCU ring-3 NB YES +PCU ring-3 C1B YES +PCU ring-3 C2B YES +PCU ring-3 C3B YES +PCU ring-3 C4B YES +PCU ring-4 C6B NO +PCU ring-4 C7B NO +PCU ring-4 C8B NO +PCU ring-4 NPB NO +PCU ring-4 C9B NO +PCU ring-4 C0B NO +PCU ring-5 NC YES +PCU ring-5 C1C YES +PCU ring-5 C2C YES +PCU ring-5 C3C YES +PCU ring-5 C4C YES +PCU ring-6 C6C NO +PCU ring-6 C7C NO +PCU ring-6 C8C NO +PCU ring-6 NPC NO +PCU ring-6 C9C NO +PCU ring-6 C0C NO +PCU ring-7 ND YES +PCU ring-7 C1D YES +PCU ring-7 C2D YES +PCU ring-7 C3D YES +PCU ring-7 C4D YES +PCU ring-8 C6D NO +PCU ring-8 C7D NO +PCU ring-8 C8D NO +PCU ring-8 NPD NO +PCU ring-8 C9D NO +PCU ring-8 C0D NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PCU acedrg 290 "dictionary generator" +PCU acedrg_database 12 "data source" +PCU rdkit 2019.09.1 "Chemoinformatics tool" +PCU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PCU servalcat 0.4.62 'optimization tool' diff --git a/p/PDV.cif b/p/PDV.cif index 84d3172810..86023a4f10 100644 --- a/p/PDV.cif +++ b/p/PDV.cif @@ -7,28 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PDV PDV 'Divanadate ion ' NON-POLYMER 10 9 . +PDV PDV "Divanadate ion" NON-POLYMER 8 7 . data_comp_PDV + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PDV O2 O O -1.000 0.000 0.000 0.000 -PDV V1 V V 0.000 -1.326 1.264 -0.130 -PDV O3 O O2 0.000 -2.647 0.831 -1.338 -PDV O1 O O -1.000 -0.683 2.973 -0.316 -PDV O4 O O2 0.000 -2.636 1.098 1.154 -PDV V2 V V 0.000 -3.543 -0.037 0.019 -PDV O7 O O -1.000 -2.779 -1.500 0.833 -PDV O5 O O -1.000 -4.393 -1.123 -1.197 -PDV O6 O OH1 0.000 -5.157 0.609 0.616 -PDV HO6 H H 0.000 -5.128 1.278 1.273 +PDV V2 V2 V V 9.00 9.473 -2.783 9.519 +PDV V1 V1 V V 8.00 8.785 -2.952 7.164 +PDV O7 O7 O O -2 8.697 -3.318 11.208 +PDV O3 O3 O O -2 10.116 -2.290 7.823 +PDV O6 O6 O O -1 10.202 -4.214 9.368 +PDV O5 O5 O O -2 11.031 -2.101 10.431 +PDV O4 O4 O O -2 7.999 -3.393 8.518 +PDV O1 O1 O O -2 8.813 -4.498 6.679 +PDV O2 O2 O O -2 7.538 -2.004 6.751 +PDV HO6 HO6 H H 0 9.658 -4.859 9.566 loop_ _chem_comp_tree.comp_id @@ -36,37 +38,51 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PDV O2 n/a V1 START -PDV V1 O2 O4 . -PDV O3 V1 . . -PDV O1 V1 . . -PDV O4 V1 V2 . -PDV V2 O4 O6 . -PDV O7 V2 . . -PDV O5 V2 . . -PDV O6 V2 HO6 . -PDV HO6 O6 . END -PDV V2 O3 . ADD +PDV O2 n/a V1 START +PDV V1 O2 O4 . +PDV O3 V1 . . +PDV O1 V1 . . +PDV O4 V1 V2 . +PDV V2 O4 O6 . +PDV O7 V2 . . +PDV O5 V2 . . +PDV O6 V2 HO6 . +PDV HO6 O6 . END +PDV V2 O3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PDV O7 O +PDV O3 O +PDV O6 O(H) +PDV O5 O +PDV O4 O +PDV O1 O +PDV O2 O +PDV HO6 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PDV O7 V2 single 1.910 0.020 1.910 0.020 -PDV O5 V2 single 1.910 0.020 1.910 0.020 -PDV O6 V2 single 2.105 0.020 2.105 0.020 -PDV V2 O3 single 2.004 0.020 2.004 0.020 -PDV V2 O4 single 2.004 0.020 2.004 0.020 -PDV O3 V1 single 2.004 0.020 2.004 0.020 -PDV O4 V1 single 2.004 0.020 2.004 0.020 -PDV O1 V1 single 1.910 0.020 1.910 0.020 -PDV V1 O2 single 1.910 0.020 1.910 0.020 -PDV HO6 O6 single 0.970 0.012 0.967 0.020 +PDV V2 O7 SING n 1.93 0.06 1.93 0.06 +PDV V2 O5 SING n 1.93 0.06 1.93 0.06 +PDV V2 O6 SING n 1.61 0.03 1.61 0.03 +PDV O3 V2 SING n 1.93 0.06 1.93 0.06 +PDV O4 V2 SING n 1.93 0.06 1.93 0.06 +PDV V1 O3 SING n 1.62 0.02 1.62 0.02 +PDV V1 O4 SING n 1.62 0.02 1.62 0.02 +PDV O1 V1 SING n 1.62 0.02 1.62 0.02 +PDV O2 V1 SING n 1.62 0.02 1.62 0.02 +PDV O6 HO6 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -75,53 +91,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PDV O2 V1 O3 113.748 3.000 -PDV O2 V1 O1 113.265 3.000 -PDV O2 V1 O4 113.736 3.000 -PDV O3 V1 O1 113.790 3.000 -PDV O3 V1 O4 85.773 3.000 -PDV O1 V1 O4 113.787 3.000 -PDV V1 O3 V2 120.000 3.000 -PDV V1 O4 V2 120.000 3.000 -PDV O4 V2 O7 90.000 3.000 -PDV O4 V2 O5 180.000 3.000 -PDV O4 V2 O6 90.000 3.000 -PDV O4 V2 O3 90.000 3.000 -PDV O7 V2 O5 90.000 3.000 -PDV O7 V2 O6 120.000 3.000 -PDV O5 V2 O6 90.000 3.000 -PDV O7 V2 O3 120.000 3.000 -PDV O5 V2 O3 90.000 3.000 -PDV O6 V2 O3 120.000 3.000 -PDV V2 O6 HO6 120.000 3.000 +PDV V2 O6 HO6 109.47 5.0 +PDV O3 V1 O4 90.0 5.0 +PDV O3 V1 O1 120.001 5.0 +PDV O3 V1 O2 120.001 5.0 +PDV O4 V1 O1 90.0 5.0 +PDV O4 V1 O2 90.0 5.0 +PDV O1 V1 O2 119.999 5.0 +PDV O3 V2 O4 90.0 5.0 +PDV O3 V2 O5 90.0 5.0 +PDV O3 V2 O7 180.0 5.0 +PDV O3 V2 O6 90.0 5.0 +PDV O4 V2 O5 180.0 5.0 +PDV O4 V2 O7 90.0 5.0 +PDV O4 V2 O6 90.0 5.0 +PDV O5 V2 O7 90.0 5.0 +PDV O5 V2 O6 90.0 5.0 +PDV O7 V2 O6 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -PDV var_1 O2 V1 O3 V2 89.015 20.000 1 -PDV var_2 O2 V1 O4 V2 -89.037 20.000 1 -PDV var_3 V1 O4 V2 O3 0.000 20.000 1 -PDV var_4 V1 O3 V2 O4 0.000 20.000 1 -PDV var_5 HO6 O6 V2 O4 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PDV acedrg 290 "dictionary generator" +PDV acedrg_database 12 "data source" +PDV rdkit 2019.09.1 "Chemoinformatics tool" +PDV servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -PDV chir_01 V2 O4 O5 O7 cross3 O3 O6 . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PDV servalcat 0.4.62 'optimization tool' diff --git a/p/PFC.cif b/p/PFC.cif index b7ee81f1f2..fad5197c92 100644 --- a/p/PFC.cif +++ b/p/PFC.cif @@ -7,122 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PFC PFC 'PHENYLFERRICROCIN-IRON ' NON-POLYMER 104 56 . +PFC PFC PHENYLFERRICROCIN-IRON NON-POLYMER 103 55 . data_comp_PFC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PFC O17 O O 0.000 0.000 0.000 0.000 -PFC C8 C C 0.000 -0.171 -1.234 0.059 -PFC C17 C CH2 0.000 0.846 -2.100 0.785 -PFC H172 H H 0.000 0.666 -1.932 1.849 -PFC H171 H H 0.000 1.822 -1.694 0.514 -PFC N9 N NH1 0.000 0.818 -3.534 0.505 -PFC H9 H H 0.000 0.599 -4.148 1.276 -PFC C2 C C 0.000 1.057 -4.102 -0.675 -PFC O2 O O 0.000 1.325 -3.413 -1.687 -PFC C11 C CH1 0.000 1.012 -5.627 -0.728 -PFC H11 H H 0.000 1.967 -5.977 -1.144 -PFC C38 C CH2 0.000 0.913 -6.141 0.720 -PFC H382 H H 0.000 -0.036 -5.777 1.117 -PFC H381 H H 0.000 1.737 -5.684 1.271 -PFC C39 C CR6 0.000 0.979 -7.639 0.866 -PFC C41 C CR16 0.000 1.306 -8.467 -0.209 -PFC H41 H H 0.000 1.524 -8.031 -1.175 -PFC C43 C CR16 0.000 1.353 -9.857 -0.048 -PFC H43 H H 0.000 1.614 -10.491 -0.886 -PFC C44 C CR16 0.000 1.064 -10.424 1.196 -PFC H44 H H 0.000 1.091 -11.499 1.322 -PFC C42 C CR16 0.000 0.741 -9.604 2.271 -PFC H42 H H 0.000 0.526 -10.038 3.239 -PFC C40 C CR16 0.000 0.694 -8.222 2.100 -PFC H40 H H 0.000 0.432 -7.591 2.939 -PFC N2 N NH1 0.000 -0.063 -6.145 -1.576 -PFC H2 H H 0.000 0.148 -6.920 -2.188 -PFC C5 C C 0.000 -1.304 -5.657 -1.591 -PFC O5 O O 0.000 -1.632 -4.710 -0.848 -PFC C14 C CH2 0.000 -2.301 -6.291 -2.536 -PFC H142 H H 0.000 -2.593 -7.250 -2.102 -PFC H141 H H 0.000 -1.784 -6.464 -3.482 -PFC N7 N NH1 0.000 -3.494 -5.478 -2.772 -PFC H7 H H 0.000 -3.860 -4.935 -2.003 -PFC C1 C C 0.000 -4.125 -5.412 -3.943 -PFC O1 O O 0.000 -3.692 -6.071 -4.911 -PFC N4 N NH1 0.000 -1.253 -1.753 -0.505 -PFC H4 H H 0.000 -1.415 -2.749 -0.465 -PFC C16 C CH1 0.000 -2.214 -0.884 -1.184 -PFC H16 H H 0.000 -2.133 0.129 -0.765 -PFC C24 C CH2 0.000 -1.913 -0.823 -2.683 -PFC H242 H H 0.000 -1.122 -0.081 -2.817 -PFC H241 H H 0.000 -2.823 -0.475 -3.176 -PFC C29 C CH2 0.000 -1.480 -2.140 -3.289 -PFC H292 H H 0.000 -2.247 -2.888 -3.080 -PFC H291 H H 0.000 -0.540 -2.445 -2.825 -PFC C34 C CH2 0.000 -1.288 -2.016 -4.789 -PFC H342 H H 0.000 -1.468 -2.992 -5.243 -PFC H341 H H 0.000 -0.257 -1.711 -4.981 -PFC N8 N N 0.000 -2.208 -1.028 -5.366 -PFC O14 O O2 0.000 -3.511 -1.435 -5.376 -PFC FE FE FE 0.000 -4.771 0.042 -5.754 -PFC O3 O O2 0.000 -5.208 -0.294 -7.721 -PFC C3 C C 0.000 -6.019 -1.216 -7.918 -PFC C36 C CH3 0.000 -6.366 -1.640 -9.280 -PFC H361 H H 0.000 -6.123 -2.661 -9.397 -PFC H362 H H 0.000 -7.402 -1.498 -9.433 -PFC H363 H H 0.000 -5.819 -1.059 -9.973 -PFC O6 O O2 0.000 -5.666 1.862 -5.677 -PFC C6 C C 0.000 -5.968 2.194 -4.506 -PFC C35 C CH3 0.000 -6.739 3.422 -4.244 -PFC H351 H H 0.000 -7.643 3.168 -3.758 -PFC H352 H H 0.000 -6.170 4.065 -3.628 -PFC H353 H H 0.000 -6.950 3.902 -5.163 -PFC O8 O O2 0.000 -2.959 0.843 -6.308 -PFC C9 C C 0.000 -1.984 0.185 -5.881 -PFC C37 C CH3 0.000 -0.605 0.723 -5.931 -PFC H371 H H 0.000 -0.219 0.784 -4.948 -PFC H372 H H 0.000 0.000 0.079 -6.512 -PFC H373 H H 0.000 -0.622 1.686 -6.367 -PFC O10 O O2 0.000 -6.188 -1.340 -5.640 -PFC N5 N N 0.000 -6.586 -1.806 -6.866 -PFC C30 C CH2 0.000 -7.555 -2.911 -6.809 -PFC H302 H H 0.000 -7.552 -3.401 -7.785 -PFC H301 H H 0.000 -8.539 -2.475 -6.625 -PFC C25 C CH2 0.000 -7.236 -3.940 -5.716 -PFC H252 H H 0.000 -7.735 -4.869 -6.001 -PFC H251 H H 0.000 -7.673 -3.563 -4.789 -PFC C18 C CH2 0.000 -5.741 -4.205 -5.507 -PFC H182 H H 0.000 -5.202 -3.304 -5.809 -PFC H181 H H 0.000 -5.459 -5.033 -6.161 -PFC C10 C CH1 0.000 -5.387 -4.552 -4.057 -PFC H10 H H 0.000 -6.226 -5.113 -3.622 -PFC N1 N NH1 0.000 -5.203 -3.337 -3.283 -PFC H1 H H 0.000 -4.450 -2.706 -3.518 -PFC C4 C C 0.000 -6.008 -3.041 -2.272 -PFC O4 O O 0.000 -6.805 -3.902 -1.843 -PFC O11 O O2 0.000 -4.861 0.304 -3.807 -PFC N6 N N 0.000 -5.585 1.416 -3.480 -PFC C32 C CH2 0.000 -5.823 1.553 -2.037 -PFC H322 H H 0.000 -6.040 2.600 -1.815 -PFC H321 H H 0.000 -4.922 1.248 -1.501 -PFC C27 C CH2 0.000 -7.003 0.681 -1.595 -PFC H272 H H 0.000 -7.929 1.188 -1.871 -PFC H271 H H 0.000 -6.961 0.569 -0.509 -PFC C21 C CH2 0.000 -6.959 -0.705 -2.256 -PFC H212 H H 0.000 -6.736 -0.548 -3.314 -PFC H211 H H 0.000 -7.955 -1.139 -2.156 -PFC C13 C CH1 0.000 -5.919 -1.658 -1.649 -PFC H13 H H 0.000 -6.105 -1.743 -0.569 -PFC N3 N NH1 0.000 -4.565 -1.166 -1.856 -PFC H3 H H 0.000 -4.340 -0.646 -2.692 -PFC C7 C C 0.000 -3.625 -1.401 -0.948 -PFC O7 O O 0.000 -3.905 -2.040 0.086 +PFC FE FE FE FE 3.00 81.141 75.066 52.612 +PFC C1 C1 C C 0 84.421 70.914 55.070 +PFC C2 C2 C C 0 84.762 72.043 60.919 +PFC C3 C3 C C 0 82.800 74.703 50.672 +PFC C4 C4 C C 0 81.031 70.427 54.513 +PFC C5 C5 C C 0 85.257 70.147 58.319 +PFC C6 C6 C C 0 78.809 75.321 51.347 +PFC C7 C7 C C 0 80.415 71.641 57.275 +PFC C8 C8 C C 0 81.628 72.355 60.649 +PFC C9 C9 C C 0 81.542 76.456 54.788 +PFC C10 C10 C CH1 0 83.434 70.741 53.907 +PFC C11 C11 C CH1 0 86.068 71.603 60.235 +PFC C13 C13 C CH1 0 79.726 71.102 54.964 +PFC C14 C14 C CH2 0 85.623 69.713 56.907 +PFC C16 C16 C CH1 0 80.825 72.700 58.315 +PFC C17 C17 C CH2 0 82.437 71.453 61.569 +PFC C18 C18 C CH2 0 83.866 71.449 52.611 +PFC C21 C21 C CH2 0 79.072 71.691 53.701 +PFC C24 C24 C CH2 0 81.540 73.975 57.828 +PFC C25 C25 C CH2 0 83.048 71.117 51.344 +PFC C27 C27 C CH2 0 77.805 72.562 53.835 +PFC C29 C29 C CH2 0 82.838 73.839 57.003 +PFC C30 C30 C CH2 0 82.872 72.229 50.296 +PFC C32 C32 C CH2 0 77.564 73.596 52.709 +PFC C34 C34 C CH2 0 83.206 75.003 56.056 +PFC N1 N1 N NH1 0 82.119 71.205 54.329 +PFC N2 N2 N NH1 0 85.939 71.203 58.834 +PFC N3 N3 N NH1 0 79.962 72.032 56.066 +PFC N4 N4 N NH1 0 81.656 72.054 59.323 +PFC N5 N5 N NH0 0 82.268 73.473 50.783 +PFC N6 N6 N NH0 0 78.579 74.637 52.490 +PFC N7 N7 N NH1 0 84.547 69.887 55.929 +PFC N8 N8 N NH0 0 82.210 75.305 55.023 +PFC N9 N9 N NH1 0 83.779 71.139 61.078 +PFC O1 O1 O O 0 85.080 71.963 55.174 +PFC O2 O2 O O 0 84.664 73.224 61.283 +PFC O3 O3 O O 0 82.967 75.384 51.679 +PFC O4 O4 O O 0 81.033 69.199 54.342 +PFC O5 O5 O O 0 84.413 69.492 58.957 +PFC O6 O6 O O 0 79.950 75.722 51.097 +PFC O7 O7 O O 0 80.514 70.441 57.588 +PFC O8 O8 O O 0 81.374 76.816 53.623 +PFC O10 O10 O OC -1 81.134 73.307 51.405 +PFC O11 O11 O OC -1 79.321 74.880 53.532 +PFC O14 O14 O OC -1 82.076 74.290 54.213 +PFC O17 O17 O O 0 80.975 73.298 61.137 +PFC C35 C35 C CH3 0 77.666 75.652 50.401 +PFC C36 C36 C CH3 0 83.093 75.270 49.296 +PFC C37 C37 C CH3 0 80.943 77.278 55.918 +PFC C38 C38 C CH2 0 86.834 70.549 61.072 +PFC C39 C39 C CR6 0 88.242 70.267 60.598 +PFC C40 C40 C CR16 0 88.525 69.149 59.819 +PFC C41 C41 C CR16 0 89.294 71.117 60.929 +PFC C42 C42 C CR16 0 89.817 68.892 59.387 +PFC C43 C43 C CR16 0 90.583 70.856 60.492 +PFC C44 C44 C CR16 0 90.841 69.745 59.724 +PFC H10 H10 H H 0 83.375 69.767 53.710 +PFC H11 H11 H H 0 86.639 72.414 60.240 +PFC H13 H13 H H 0 79.126 70.386 55.306 +PFC H142 H142 H H 0 85.869 68.763 56.936 +PFC H141 H141 H H 0 86.417 70.206 56.609 +PFC H16 H16 H H 0 79.985 72.990 58.764 +PFC H172 H172 H H 0 81.940 70.616 61.698 +PFC H171 H171 H H 0 82.512 71.890 62.446 +PFC H182 H182 H H 0 84.803 71.222 52.437 +PFC H181 H181 H H 0 83.828 72.416 52.768 +PFC H212 H212 H H 0 78.853 70.943 53.106 +PFC H211 H211 H H 0 79.750 72.222 53.245 +PFC H242 H242 H H 0 81.748 74.518 58.617 +PFC H241 H241 H H 0 80.896 74.485 57.299 +PFC H252 H252 H H 0 82.151 70.815 51.607 +PFC H251 H251 H H 0 83.474 70.354 50.897 +PFC H272 H272 H H 0 77.827 73.044 54.690 +PFC H271 H271 H H 0 77.023 71.968 53.869 +PFC H292 H292 H H 0 82.793 73.020 56.466 +PFC H291 H291 H H 0 83.586 73.717 57.628 +PFC H302 H302 H H 0 82.323 71.881 49.582 +PFC H301 H301 H H 0 83.741 72.422 49.924 +PFC H322 H322 H H 0 76.722 74.031 52.891 +PFC H321 H321 H H 0 77.455 73.101 51.888 +PFC H342 H342 H H 0 84.039 74.782 55.623 +PFC H341 H341 H H 0 83.361 75.790 56.591 +PFC H1 H1 H H 0 82.023 72.064 54.468 +PFC H2 H2 H H 0 86.418 71.698 58.295 +PFC H3 H3 H H 0 79.836 72.883 55.924 +PFC H4 H4 H H 0 82.186 71.411 59.056 +PFC H7 H7 H H 0 83.970 69.215 55.885 +PFC H9 H9 H H 0 83.907 70.291 60.852 +PFC H353 H353 H H 0 76.922 76.016 50.904 +PFC H352 H352 H H 0 77.386 74.849 49.935 +PFC H351 H351 H H 0 77.964 76.308 49.753 +PFC H363 H363 H H 0 82.594 74.778 48.627 +PFC H362 H362 H H 0 84.042 75.194 49.112 +PFC H361 H361 H H 0 82.835 76.203 49.270 +PFC H373 H373 H H 0 80.808 76.723 56.697 +PFC H372 H372 H H 0 80.091 77.643 55.635 +PFC H371 H371 H H 0 81.543 78.006 56.142 +PFC H382 H382 H H 0 86.321 69.714 61.064 +PFC H381 H381 H H 0 86.870 70.857 62.001 +PFC H40 H40 H H 0 87.828 68.557 59.584 +PFC H41 H41 H H 0 89.125 71.882 61.455 +PFC H42 H42 H H 0 89.993 68.130 58.860 +PFC H43 H43 H H 0 91.285 71.442 60.724 +PFC H44 H44 H H 0 91.720 69.569 59.428 loop_ _chem_comp_tree.comp_id @@ -130,237 +132,346 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PFC O17 n/a C8 START -PFC C8 O17 N4 . -PFC C17 C8 N9 . -PFC H172 C17 . . -PFC H171 C17 . . -PFC N9 C17 C2 . -PFC H9 N9 . . -PFC C2 N9 C11 . -PFC O2 C2 . . -PFC C11 C2 N2 . -PFC H11 C11 . . -PFC C38 C11 C39 . -PFC H382 C38 . . -PFC H381 C38 . . -PFC C39 C38 C41 . -PFC C41 C39 C43 . -PFC H41 C41 . . -PFC C43 C41 C44 . -PFC H43 C43 . . -PFC C44 C43 C42 . -PFC H44 C44 . . -PFC C42 C44 C40 . -PFC H42 C42 . . -PFC C40 C42 H40 . -PFC H40 C40 . . -PFC N2 C11 C5 . -PFC H2 N2 . . -PFC C5 N2 C14 . -PFC O5 C5 . . -PFC C14 C5 N7 . -PFC H142 C14 . . -PFC H141 C14 . . -PFC N7 C14 C1 . -PFC H7 N7 . . -PFC C1 N7 O1 . -PFC O1 C1 . . -PFC N4 C8 C16 . -PFC H4 N4 . . -PFC C16 N4 C24 . -PFC H16 C16 . . -PFC C24 C16 C29 . -PFC H242 C24 . . -PFC H241 C24 . . -PFC C29 C24 C34 . -PFC H292 C29 . . -PFC H291 C29 . . -PFC C34 C29 N8 . -PFC H342 C34 . . -PFC H341 C34 . . -PFC N8 C34 O14 . -PFC O14 N8 FE . -PFC FE O14 O11 . -PFC O3 FE C3 . -PFC C3 O3 C36 . -PFC C36 C3 H363 . -PFC H361 C36 . . -PFC H362 C36 . . -PFC H363 C36 . . -PFC O6 FE C6 . -PFC C6 O6 C35 . -PFC C35 C6 H353 . -PFC H351 C35 . . -PFC H352 C35 . . -PFC H353 C35 . . -PFC O8 FE C9 . -PFC C9 O8 C37 . -PFC C37 C9 H373 . -PFC H371 C37 . . -PFC H372 C37 . . -PFC H373 C37 . . -PFC O10 FE N5 . -PFC N5 O10 C30 . -PFC C30 N5 C25 . -PFC H302 C30 . . -PFC H301 C30 . . -PFC C25 C30 C18 . -PFC H252 C25 . . -PFC H251 C25 . . -PFC C18 C25 C10 . -PFC H182 C18 . . -PFC H181 C18 . . -PFC C10 C18 N1 . -PFC H10 C10 . . -PFC N1 C10 C4 . -PFC H1 N1 . . -PFC C4 N1 O4 . -PFC O4 C4 . . -PFC O11 FE N6 . -PFC N6 O11 C32 . -PFC C32 N6 C27 . -PFC H322 C32 . . -PFC H321 C32 . . -PFC C27 C32 C21 . -PFC H272 C27 . . -PFC H271 C27 . . -PFC C21 C27 C13 . -PFC H212 C21 . . -PFC H211 C21 . . -PFC C13 C21 N3 . -PFC H13 C13 . . -PFC N3 C13 C7 . -PFC H3 N3 . . -PFC C7 N3 O7 . -PFC O7 C7 . END -PFC C1 C10 . ADD -PFC C3 N5 . ADD -PFC C4 C13 . ADD -PFC C6 N6 . ADD -PFC C7 C16 . ADD -PFC C9 N8 . ADD -PFC C39 C40 . ADD +PFC O17 n/a C8 START +PFC C8 O17 N4 . +PFC C17 C8 N9 . +PFC H172 C17 . . +PFC H171 C17 . . +PFC N9 C17 C2 . +PFC H9 N9 . . +PFC C2 N9 C11 . +PFC O2 C2 . . +PFC C11 C2 N2 . +PFC H11 C11 . . +PFC C38 C11 C39 . +PFC H382 C38 . . +PFC H381 C38 . . +PFC C39 C38 C41 . +PFC C41 C39 C43 . +PFC H41 C41 . . +PFC C43 C41 C44 . +PFC H43 C43 . . +PFC C44 C43 C42 . +PFC H44 C44 . . +PFC C42 C44 C40 . +PFC H42 C42 . . +PFC C40 C42 H40 . +PFC H40 C40 . . +PFC N2 C11 C5 . +PFC H2 N2 . . +PFC C5 N2 C14 . +PFC O5 C5 . . +PFC C14 C5 N7 . +PFC H142 C14 . . +PFC H141 C14 . . +PFC N7 C14 C1 . +PFC H7 N7 . . +PFC C1 N7 O1 . +PFC O1 C1 . . +PFC N4 C8 C16 . +PFC H4 N4 . . +PFC C16 N4 C24 . +PFC H16 C16 . . +PFC C24 C16 C29 . +PFC H242 C24 . . +PFC H241 C24 . . +PFC C29 C24 C34 . +PFC H292 C29 . . +PFC H291 C29 . . +PFC C34 C29 N8 . +PFC H342 C34 . . +PFC H341 C34 . . +PFC N8 C34 O14 . +PFC O14 N8 FE . +PFC FE O14 O11 . +PFC O3 FE C3 . +PFC C3 O3 C36 . +PFC C36 C3 H363 . +PFC H361 C36 . . +PFC H362 C36 . . +PFC H363 C36 . . +PFC O6 FE C6 . +PFC C6 O6 C35 . +PFC C35 C6 H353 . +PFC H351 C35 . . +PFC H352 C35 . . +PFC H353 C35 . . +PFC O8 FE C9 . +PFC C9 O8 C37 . +PFC C37 C9 H373 . +PFC H371 C37 . . +PFC H372 C37 . . +PFC H373 C37 . . +PFC O10 FE N5 . +PFC N5 O10 C30 . +PFC C30 N5 C25 . +PFC H302 C30 . . +PFC H301 C30 . . +PFC C25 C30 C18 . +PFC H252 C25 . . +PFC H251 C25 . . +PFC C18 C25 C10 . +PFC H182 C18 . . +PFC H181 C18 . . +PFC C10 C18 N1 . +PFC H10 C10 . . +PFC N1 C10 C4 . +PFC H1 N1 . . +PFC C4 N1 O4 . +PFC O4 C4 . . +PFC O11 FE N6 . +PFC N6 O11 C32 . +PFC C32 N6 C27 . +PFC H322 C32 . . +PFC H321 C32 . . +PFC C27 C32 C21 . +PFC H272 C27 . . +PFC H271 C27 . . +PFC C21 C27 C13 . +PFC H212 C21 . . +PFC H211 C21 . . +PFC C13 C21 N3 . +PFC H13 C13 . . +PFC N3 C13 C7 . +PFC H3 N3 . . +PFC C7 N3 O7 . +PFC O7 C7 . END +PFC C1 C10 . ADD +PFC C3 N5 . ADD +PFC C4 C13 . ADD +PFC C6 N6 . ADD +PFC C7 C16 . ADD +PFC C9 N8 . ADD +PFC C39 C40 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PFC C1 C(CCHN)(NCH)(O) +PFC C2 C(CCHN)(NCH)(O) +PFC C3 C(CH3)(NCO)(O) +PFC C4 C(CCHN)(NCH)(O) +PFC C5 C(CHHN)(NCH)(O) +PFC C6 C(CH3)(NCO)(O) +PFC C7 C(CCHN)(NCH)(O) +PFC C8 C(CHHN)(NCH)(O) +PFC C9 C(CH3)(NCO)(O) +PFC C10 C(CCHH)(CNO)(NCH)(H) +PFC C11 C(CC[6a]HH)(CNO)(NCH)(H) +PFC C13 C(CCHH)(CNO)(NCH)(H) +PFC C14 C(CNO)(NCH)(H)2 +PFC C16 C(CCHH)(CNO)(NCH)(H) +PFC C17 C(CNO)(NCH)(H)2 +PFC C18 C(CCHH)(CCHN)(H)2 +PFC C21 C(CCHH)(CCHN)(H)2 +PFC C24 C(CCHH)(CCHN)(H)2 +PFC C25 C(CCHH)(CHHN)(H)2 +PFC C27 C(CCHH)(CHHN)(H)2 +PFC C29 C(CCHH)(CHHN)(H)2 +PFC C30 C(CCHH)(NCO)(H)2 +PFC C32 C(CCHH)(NCO)(H)2 +PFC C34 C(CCHH)(NCO)(H)2 +PFC N1 N(CCCH)(CCO)(H) +PFC N2 N(CCCH)(CCO)(H) +PFC N3 N(CCCH)(CCO)(H) +PFC N4 N(CCCH)(CCO)(H) +PFC N5 N(CCHH)(CCO)(O) +PFC N6 N(CCHH)(CCO)(O) +PFC N7 N(CCHH)(CCO)(H) +PFC N8 N(CCHH)(CCO)(O) +PFC N9 N(CCHH)(CCO)(H) +PFC O1 O(CCN) +PFC O2 O(CCN) +PFC O3 O(CCN) +PFC O4 O(CCN) +PFC O5 O(CCN) +PFC O6 O(CCN) +PFC O7 O(CCN) +PFC O8 O(CCN) +PFC O10 O(NCC) +PFC O11 O(NCC) +PFC O14 O(NCC) +PFC O17 O(CCN) +PFC C35 C(CNO)(H)3 +PFC C36 C(CNO)(H)3 +PFC C37 C(CNO)(H)3 +PFC C38 C(C[6a]C[6a]2)(CCHN)(H)2 +PFC C39 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +PFC C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PFC C41 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PFC C42 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PFC C43 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PFC C44 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PFC H10 H(CCCN) +PFC H11 H(CCCN) +PFC H13 H(CCCN) +PFC H142 H(CCHN) +PFC H141 H(CCHN) +PFC H16 H(CCCN) +PFC H172 H(CCHN) +PFC H171 H(CCHN) +PFC H182 H(CCCH) +PFC H181 H(CCCH) +PFC H212 H(CCCH) +PFC H211 H(CCCH) +PFC H242 H(CCCH) +PFC H241 H(CCCH) +PFC H252 H(CCCH) +PFC H251 H(CCCH) +PFC H272 H(CCCH) +PFC H271 H(CCCH) +PFC H292 H(CCCH) +PFC H291 H(CCCH) +PFC H302 H(CCHN) +PFC H301 H(CCHN) +PFC H322 H(CCHN) +PFC H321 H(CCHN) +PFC H342 H(CCHN) +PFC H341 H(CCHN) +PFC H1 H(NCC) +PFC H2 H(NCC) +PFC H3 H(NCC) +PFC H4 H(NCC) +PFC H7 H(NCC) +PFC H9 H(NCC) +PFC H353 H(CCHH) +PFC H352 H(CCHH) +PFC H351 H(CCHH) +PFC H363 H(CCHH) +PFC H362 H(CCHH) +PFC H361 H(CCHH) +PFC H373 H(CCHH) +PFC H372 H(CCHH) +PFC H371 H(CCHH) +PFC H382 H(CC[6a]CH) +PFC H381 H(CC[6a]CH) +PFC H40 H(C[6a]C[6a]2) +PFC H41 H(C[6a]C[6a]2) +PFC H42 H(C[6a]C[6a]2) +PFC H43 H(C[6a]C[6a]2) +PFC H44 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PFC C1 C10 single 1.500 0.020 1.500 0.020 -PFC C1 N7 single 1.330 0.020 1.330 0.020 -PFC O1 C1 double 1.220 0.020 1.220 0.020 -PFC C11 C2 single 1.500 0.020 1.500 0.020 -PFC C2 N9 single 1.330 0.020 1.330 0.020 -PFC O2 C2 double 1.220 0.020 1.220 0.020 -PFC C3 N5 single 1.330 0.020 1.330 0.020 -PFC C3 O3 double 1.454 0.020 1.454 0.020 -PFC C36 C3 single 1.500 0.020 1.500 0.020 -PFC C4 C13 single 1.500 0.020 1.500 0.020 -PFC C4 N1 single 1.330 0.020 1.330 0.020 -PFC O4 C4 double 1.220 0.020 1.220 0.020 -PFC C14 C5 single 1.510 0.020 1.510 0.020 -PFC C5 N2 single 1.330 0.020 1.330 0.020 -PFC O5 C5 double 1.220 0.020 1.220 0.020 -PFC C6 N6 single 1.330 0.020 1.330 0.020 -PFC C6 O6 double 1.454 0.020 1.454 0.020 -PFC C35 C6 single 1.500 0.020 1.500 0.020 -PFC C7 C16 single 1.500 0.020 1.500 0.020 -PFC C7 N3 single 1.330 0.020 1.330 0.020 -PFC O7 C7 double 1.220 0.020 1.220 0.020 -PFC C17 C8 single 1.510 0.020 1.510 0.020 -PFC N4 C8 single 1.330 0.020 1.330 0.020 -PFC C8 O17 double 1.220 0.020 1.220 0.020 -PFC C9 N8 single 1.330 0.020 1.330 0.020 -PFC C9 O8 double 1.454 0.020 1.454 0.020 -PFC C37 C9 single 1.500 0.020 1.500 0.020 -PFC C10 C18 single 1.524 0.020 1.524 0.020 -PFC N1 C10 single 1.450 0.020 1.450 0.020 -PFC H10 C10 single 1.089 0.010 0.989 0.005 -PFC N2 C11 single 1.450 0.020 1.450 0.020 -PFC C38 C11 single 1.524 0.020 1.524 0.020 -PFC H11 C11 single 1.089 0.010 0.989 0.005 -PFC C13 C21 single 1.524 0.020 1.524 0.020 -PFC N3 C13 single 1.450 0.020 1.450 0.020 -PFC H13 C13 single 1.089 0.010 0.989 0.005 -PFC N7 C14 single 1.450 0.020 1.450 0.020 -PFC H142 C14 single 1.089 0.010 0.989 0.005 -PFC H141 C14 single 1.089 0.010 0.989 0.005 -PFC C24 C16 single 1.524 0.020 1.524 0.020 -PFC C16 N4 single 1.450 0.020 1.450 0.020 -PFC H16 C16 single 1.089 0.010 0.989 0.005 -PFC N9 C17 single 1.450 0.020 1.450 0.020 -PFC H172 C17 single 1.089 0.010 0.989 0.005 -PFC H171 C17 single 1.089 0.010 0.989 0.005 -PFC C18 C25 single 1.524 0.020 1.524 0.020 -PFC H182 C18 single 1.089 0.010 0.989 0.005 -PFC H181 C18 single 1.089 0.010 0.989 0.005 -PFC C21 C27 single 1.524 0.020 1.524 0.020 -PFC H212 C21 single 1.089 0.010 0.989 0.005 -PFC H211 C21 single 1.089 0.010 0.989 0.005 -PFC C29 C24 single 1.524 0.020 1.524 0.020 -PFC H242 C24 single 1.089 0.010 0.989 0.005 -PFC H241 C24 single 1.089 0.010 0.989 0.005 -PFC C25 C30 single 1.524 0.020 1.524 0.020 -PFC H252 C25 single 1.089 0.010 0.989 0.005 -PFC H251 C25 single 1.089 0.010 0.989 0.005 -PFC C27 C32 single 1.524 0.020 1.524 0.020 -PFC H272 C27 single 1.089 0.010 0.989 0.005 -PFC H271 C27 single 1.089 0.010 0.989 0.005 -PFC C34 C29 single 1.524 0.020 1.524 0.020 -PFC H292 C29 single 1.089 0.010 0.989 0.005 -PFC H291 C29 single 1.089 0.010 0.989 0.005 -PFC C30 N5 single 1.455 0.020 1.455 0.020 -PFC H302 C30 single 1.089 0.010 0.989 0.005 -PFC H301 C30 single 1.089 0.010 0.989 0.005 -PFC C32 N6 single 1.455 0.020 1.455 0.020 -PFC H322 C32 single 1.089 0.010 0.989 0.005 -PFC H321 C32 single 1.089 0.010 0.989 0.005 -PFC N8 C34 single 1.455 0.020 1.455 0.020 -PFC H342 C34 single 1.089 0.010 0.989 0.005 -PFC H341 C34 single 1.089 0.010 0.989 0.005 -PFC O3 FE single 1.870 0.020 1.870 0.020 -PFC O6 FE single 1.870 0.020 1.870 0.020 -PFC O8 FE single 1.870 0.020 1.870 0.020 -PFC O10 FE single 1.870 0.020 1.870 0.020 -PFC O11 FE single 1.870 0.020 1.870 0.020 -PFC FE O14 single 1.870 0.020 1.870 0.020 -PFC H1 N1 single 1.016 0.010 0.899 0.007 -PFC H2 N2 single 1.016 0.010 0.899 0.007 -PFC H3 N3 single 1.016 0.010 0.899 0.007 -PFC H4 N4 single 1.016 0.010 0.899 0.007 -PFC N5 O10 single 1.255 0.020 1.255 0.020 -PFC N6 O11 single 1.255 0.020 1.255 0.020 -PFC H7 N7 single 1.016 0.010 0.899 0.007 -PFC O14 N8 single 1.255 0.020 1.255 0.020 -PFC H9 N9 single 1.016 0.010 0.899 0.007 -PFC H353 C35 single 1.089 0.010 0.989 0.005 -PFC H352 C35 single 1.089 0.010 0.989 0.005 -PFC H351 C35 single 1.089 0.010 0.989 0.005 -PFC H363 C36 single 1.089 0.010 0.989 0.005 -PFC H362 C36 single 1.089 0.010 0.989 0.005 -PFC H361 C36 single 1.089 0.010 0.989 0.005 -PFC H373 C37 single 1.089 0.010 0.989 0.005 -PFC H372 C37 single 1.089 0.010 0.989 0.005 -PFC H371 C37 single 1.089 0.010 0.989 0.005 -PFC C39 C38 single 1.511 0.020 1.511 0.020 -PFC H382 C38 single 1.089 0.010 0.989 0.005 -PFC H381 C38 single 1.089 0.010 0.989 0.005 -PFC C39 C40 double 1.390 0.020 1.390 0.020 -PFC C41 C39 single 1.390 0.020 1.390 0.020 -PFC C40 C42 single 1.390 0.020 1.390 0.020 -PFC H40 C40 single 1.082 0.013 0.975 0.010 -PFC C43 C41 double 1.390 0.020 1.390 0.020 -PFC H41 C41 single 1.082 0.013 0.975 0.010 -PFC C42 C44 double 1.390 0.020 1.390 0.020 -PFC H42 C42 single 1.082 0.013 0.975 0.010 -PFC C44 C43 single 1.390 0.020 1.390 0.020 -PFC H43 C43 single 1.082 0.013 0.975 0.010 -PFC H44 C44 single 1.082 0.013 0.975 0.010 +PFC FE O3 SING n 2.04 0.08 2.04 0.08 +PFC FE O6 SING n 2.04 0.08 2.04 0.08 +PFC FE O8 SING n 2.04 0.08 2.04 0.08 +PFC FE O10 SING n 2.04 0.08 2.04 0.08 +PFC FE O11 SING n 2.04 0.08 2.04 0.08 +PFC FE O14 SING n 2.04 0.08 2.04 0.08 +PFC C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +PFC C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 +PFC C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +PFC C2 C11 SINGLE n 1.528 0.0110 1.528 0.0110 +PFC C2 N9 SINGLE n 1.328 0.0141 1.328 0.0141 +PFC C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +PFC C3 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +PFC C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +PFC C3 C36 SINGLE n 1.503 0.0198 1.503 0.0198 +PFC C4 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +PFC C4 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +PFC C4 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +PFC C5 C14 SINGLE n 1.515 0.0118 1.515 0.0118 +PFC C5 N2 SINGLE n 1.339 0.0146 1.339 0.0146 +PFC C5 O5 DOUBLE n 1.238 0.0200 1.238 0.0200 +PFC C6 N6 SINGLE n 1.336 0.0134 1.336 0.0134 +PFC C6 O6 DOUBLE n 1.229 0.0152 1.229 0.0152 +PFC C6 C35 SINGLE n 1.503 0.0198 1.503 0.0198 +PFC C7 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +PFC C7 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +PFC C7 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +PFC C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 +PFC C8 N4 SINGLE n 1.339 0.0146 1.339 0.0146 +PFC C8 O17 DOUBLE n 1.238 0.0200 1.238 0.0200 +PFC C9 N8 SINGLE n 1.336 0.0134 1.336 0.0134 +PFC C9 O8 DOUBLE n 1.229 0.0152 1.229 0.0152 +PFC C9 C37 SINGLE n 1.503 0.0198 1.503 0.0198 +PFC C10 C18 SINGLE n 1.532 0.0105 1.532 0.0105 +PFC C10 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +PFC C11 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +PFC C11 C38 SINGLE n 1.536 0.0156 1.536 0.0156 +PFC C13 C21 SINGLE n 1.532 0.0105 1.532 0.0105 +PFC C13 N3 SINGLE n 1.451 0.0100 1.451 0.0100 +PFC C14 N7 SINGLE n 1.459 0.0116 1.459 0.0116 +PFC C16 C24 SINGLE n 1.532 0.0105 1.532 0.0105 +PFC C16 N4 SINGLE n 1.451 0.0100 1.451 0.0100 +PFC C17 N9 SINGLE n 1.459 0.0116 1.459 0.0116 +PFC C18 C25 SINGLE n 1.520 0.0200 1.520 0.0200 +PFC C21 C27 SINGLE n 1.520 0.0200 1.520 0.0200 +PFC C24 C29 SINGLE n 1.520 0.0200 1.520 0.0200 +PFC C25 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +PFC C27 C32 SINGLE n 1.521 0.0200 1.521 0.0200 +PFC C29 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +PFC C30 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +PFC C32 N6 SINGLE n 1.455 0.0111 1.455 0.0111 +PFC C34 N8 SINGLE n 1.455 0.0111 1.455 0.0111 +PFC N5 O10 SINGLE n 1.298 0.0200 1.298 0.0200 +PFC N6 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +PFC N8 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +PFC C38 C39 SINGLE n 1.509 0.0100 1.509 0.0100 +PFC C39 C40 DOUBLE y 1.390 0.0116 1.390 0.0116 +PFC C39 C41 SINGLE y 1.390 0.0116 1.390 0.0116 +PFC C40 C42 SINGLE y 1.386 0.0131 1.386 0.0131 +PFC C41 C43 DOUBLE y 1.386 0.0131 1.386 0.0131 +PFC C42 C44 DOUBLE y 1.376 0.0151 1.376 0.0151 +PFC C43 C44 SINGLE y 1.376 0.0151 1.376 0.0151 +PFC C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +PFC C11 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +PFC C13 H13 SINGLE n 1.092 0.0100 0.995 0.0153 +PFC C14 H142 SINGLE n 1.092 0.0100 0.982 0.0200 +PFC C14 H141 SINGLE n 1.092 0.0100 0.982 0.0200 +PFC C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +PFC C17 H172 SINGLE n 1.092 0.0100 0.982 0.0200 +PFC C17 H171 SINGLE n 1.092 0.0100 0.982 0.0200 +PFC C18 H182 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C18 H181 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C21 H212 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C21 H211 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C24 H242 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C24 H241 SINGLE n 1.092 0.0100 0.980 0.0200 +PFC C25 H252 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C25 H251 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C27 H272 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C27 H271 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C29 H292 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C29 H291 SINGLE n 1.092 0.0100 0.982 0.0161 +PFC C30 H302 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C30 H301 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C32 H322 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C32 H321 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +PFC N1 H1 SINGLE n 1.013 0.0120 0.872 0.0200 +PFC N2 H2 SINGLE n 1.013 0.0120 0.872 0.0200 +PFC N3 H3 SINGLE n 1.013 0.0120 0.872 0.0200 +PFC N4 H4 SINGLE n 1.013 0.0120 0.872 0.0200 +PFC N7 H7 SINGLE n 1.013 0.0120 0.885 0.0200 +PFC N9 H9 SINGLE n 1.013 0.0120 0.885 0.0200 +PFC C35 H353 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C35 H352 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C35 H351 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C36 H363 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C36 H362 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C36 H361 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C37 H373 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C37 H372 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C37 H371 SINGLE n 1.092 0.0100 0.969 0.0173 +PFC C38 H382 SINGLE n 1.092 0.0100 0.979 0.0110 +PFC C38 H381 SINGLE n 1.092 0.0100 0.979 0.0110 +PFC C40 H40 SINGLE n 1.085 0.0150 0.944 0.0143 +PFC C41 H41 SINGLE n 1.085 0.0150 0.944 0.0143 +PFC C42 H42 SINGLE n 1.085 0.0150 0.944 0.0180 +PFC C43 H43 SINGLE n 1.085 0.0150 0.944 0.0180 +PFC C44 H44 SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -369,213 +480,213 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PFC O17 C8 C17 120.500 3.000 -PFC O17 C8 N4 123.000 3.000 -PFC C17 C8 N4 116.500 3.000 -PFC C8 C17 H172 109.470 3.000 -PFC C8 C17 H171 109.470 3.000 -PFC C8 C17 N9 111.600 3.000 -PFC H172 C17 H171 107.900 3.000 -PFC H172 C17 N9 109.470 3.000 -PFC H171 C17 N9 109.470 3.000 -PFC C17 N9 H9 118.500 3.000 -PFC C17 N9 C2 121.500 3.000 -PFC H9 N9 C2 120.000 3.000 -PFC N9 C2 O2 123.000 3.000 -PFC N9 C2 C11 116.500 3.000 -PFC O2 C2 C11 120.500 3.000 -PFC C2 C11 H11 108.810 3.000 -PFC C2 C11 C38 109.470 3.000 -PFC C2 C11 N2 111.600 3.000 -PFC H11 C11 C38 108.340 3.000 -PFC H11 C11 N2 108.550 3.000 -PFC C38 C11 N2 110.000 3.000 -PFC C11 C38 H382 109.470 3.000 -PFC C11 C38 H381 109.470 3.000 -PFC C11 C38 C39 109.470 3.000 -PFC H382 C38 H381 107.900 3.000 -PFC H382 C38 C39 109.470 3.000 -PFC H381 C38 C39 109.470 3.000 -PFC C38 C39 C41 120.000 3.000 -PFC C38 C39 C40 120.000 3.000 -PFC C41 C39 C40 120.000 3.000 -PFC C39 C41 H41 120.000 3.000 -PFC C39 C41 C43 120.000 3.000 -PFC H41 C41 C43 120.000 3.000 -PFC C41 C43 H43 120.000 3.000 -PFC C41 C43 C44 120.000 3.000 -PFC H43 C43 C44 120.000 3.000 -PFC C43 C44 H44 120.000 3.000 -PFC C43 C44 C42 120.000 3.000 -PFC H44 C44 C42 120.000 3.000 -PFC C44 C42 H42 120.000 3.000 -PFC C44 C42 C40 120.000 3.000 -PFC H42 C42 C40 120.000 3.000 -PFC C42 C40 H40 120.000 3.000 -PFC C42 C40 C39 120.000 3.000 -PFC H40 C40 C39 120.000 3.000 -PFC C11 N2 H2 118.500 3.000 -PFC C11 N2 C5 121.500 3.000 -PFC H2 N2 C5 120.000 3.000 -PFC N2 C5 O5 123.000 3.000 -PFC N2 C5 C14 116.500 3.000 -PFC O5 C5 C14 120.500 3.000 -PFC C5 C14 H142 109.470 3.000 -PFC C5 C14 H141 109.470 3.000 -PFC C5 C14 N7 111.600 3.000 -PFC H142 C14 H141 107.900 3.000 -PFC H142 C14 N7 109.470 3.000 -PFC H141 C14 N7 109.470 3.000 -PFC C14 N7 H7 118.500 3.000 -PFC C14 N7 C1 121.500 3.000 -PFC H7 N7 C1 120.000 3.000 -PFC N7 C1 O1 123.000 3.000 -PFC N7 C1 C10 116.500 3.000 -PFC O1 C1 C10 120.500 3.000 -PFC C8 N4 H4 120.000 3.000 -PFC C8 N4 C16 121.500 3.000 -PFC H4 N4 C16 118.500 3.000 -PFC N4 C16 H16 108.550 3.000 -PFC N4 C16 C24 110.000 3.000 -PFC N4 C16 C7 111.600 3.000 -PFC H16 C16 C24 108.340 3.000 -PFC H16 C16 C7 108.810 3.000 -PFC C24 C16 C7 109.470 3.000 -PFC C16 C24 H242 109.470 3.000 -PFC C16 C24 H241 109.470 3.000 -PFC C16 C24 C29 111.000 3.000 -PFC H242 C24 H241 107.900 3.000 -PFC H242 C24 C29 109.470 3.000 -PFC H241 C24 C29 109.470 3.000 -PFC C24 C29 H292 109.470 3.000 -PFC C24 C29 H291 109.470 3.000 -PFC C24 C29 C34 111.000 3.000 -PFC H292 C29 H291 107.900 3.000 -PFC H292 C29 C34 109.470 3.000 -PFC H291 C29 C34 109.470 3.000 -PFC C29 C34 H342 109.470 3.000 -PFC C29 C34 H341 109.470 3.000 -PFC C29 C34 N8 105.000 3.000 -PFC H342 C34 H341 107.900 3.000 -PFC H342 C34 N8 109.470 3.000 -PFC H341 C34 N8 109.470 3.000 -PFC C34 N8 O14 120.000 3.000 -PFC C34 N8 C9 127.000 3.000 -PFC O14 N8 C9 120.000 3.000 -PFC N8 O14 FE 120.000 3.000 -PFC O14 FE O3 90.000 3.000 -PFC O14 FE O6 144.000 3.000 -PFC O14 FE O8 72.000 3.000 -PFC O14 FE O10 72.000 3.000 -PFC O14 FE O11 90.000 3.000 -PFC O3 FE O6 90.000 3.000 -PFC O3 FE O8 90.000 3.000 -PFC O6 FE O8 72.000 3.000 -PFC O3 FE O10 90.000 3.000 -PFC O6 FE O10 144.000 3.000 -PFC O8 FE O10 144.000 3.000 -PFC O3 FE O11 180.000 3.000 -PFC O6 FE O11 90.000 3.000 -PFC O8 FE O11 90.000 3.000 -PFC O10 FE O11 90.000 3.000 -PFC FE O3 C3 120.000 3.000 -PFC O3 C3 C36 120.000 3.000 -PFC O3 C3 N5 120.000 3.000 -PFC C36 C3 N5 116.500 3.000 -PFC C3 C36 H361 109.470 3.000 -PFC C3 C36 H362 109.470 3.000 -PFC C3 C36 H363 109.470 3.000 -PFC H361 C36 H362 109.470 3.000 -PFC H361 C36 H363 109.470 3.000 -PFC H362 C36 H363 109.470 3.000 -PFC FE O6 C6 120.000 3.000 -PFC O6 C6 C35 120.000 3.000 -PFC O6 C6 N6 120.000 3.000 -PFC C35 C6 N6 116.500 3.000 -PFC C6 C35 H351 109.470 3.000 -PFC C6 C35 H352 109.470 3.000 -PFC C6 C35 H353 109.470 3.000 -PFC H351 C35 H352 109.470 3.000 -PFC H351 C35 H353 109.470 3.000 -PFC H352 C35 H353 109.470 3.000 -PFC FE O8 C9 120.000 3.000 -PFC O8 C9 C37 120.000 3.000 -PFC O8 C9 N8 120.000 3.000 -PFC C37 C9 N8 116.500 3.000 -PFC C9 C37 H371 109.470 3.000 -PFC C9 C37 H372 109.470 3.000 -PFC C9 C37 H373 109.470 3.000 -PFC H371 C37 H372 109.470 3.000 -PFC H371 C37 H373 109.470 3.000 -PFC H372 C37 H373 109.470 3.000 -PFC FE O10 N5 120.000 3.000 -PFC O10 N5 C30 120.000 3.000 -PFC O10 N5 C3 120.000 3.000 -PFC C30 N5 C3 127.000 3.000 -PFC N5 C30 H302 109.470 3.000 -PFC N5 C30 H301 109.470 3.000 -PFC N5 C30 C25 105.000 3.000 -PFC H302 C30 H301 107.900 3.000 -PFC H302 C30 C25 109.470 3.000 -PFC H301 C30 C25 109.470 3.000 -PFC C30 C25 H252 109.470 3.000 -PFC C30 C25 H251 109.470 3.000 -PFC C30 C25 C18 111.000 3.000 -PFC H252 C25 H251 107.900 3.000 -PFC H252 C25 C18 109.470 3.000 -PFC H251 C25 C18 109.470 3.000 -PFC C25 C18 H182 109.470 3.000 -PFC C25 C18 H181 109.470 3.000 -PFC C25 C18 C10 111.000 3.000 -PFC H182 C18 H181 107.900 3.000 -PFC H182 C18 C10 109.470 3.000 -PFC H181 C18 C10 109.470 3.000 -PFC C18 C10 H10 108.340 3.000 -PFC C18 C10 N1 110.000 3.000 -PFC C18 C10 C1 109.470 3.000 -PFC H10 C10 N1 108.550 3.000 -PFC H10 C10 C1 108.810 3.000 -PFC N1 C10 C1 111.600 3.000 -PFC C10 N1 H1 118.500 3.000 -PFC C10 N1 C4 121.500 3.000 -PFC H1 N1 C4 120.000 3.000 -PFC N1 C4 O4 123.000 3.000 -PFC N1 C4 C13 116.500 3.000 -PFC O4 C4 C13 120.500 3.000 -PFC FE O11 N6 120.000 3.000 -PFC O11 N6 C32 120.000 3.000 -PFC O11 N6 C6 120.000 3.000 -PFC C32 N6 C6 127.000 3.000 -PFC N6 C32 H322 109.470 3.000 -PFC N6 C32 H321 109.470 3.000 -PFC N6 C32 C27 105.000 3.000 -PFC H322 C32 H321 107.900 3.000 -PFC H322 C32 C27 109.470 3.000 -PFC H321 C32 C27 109.470 3.000 -PFC C32 C27 H272 109.470 3.000 -PFC C32 C27 H271 109.470 3.000 -PFC C32 C27 C21 111.000 3.000 -PFC H272 C27 H271 107.900 3.000 -PFC H272 C27 C21 109.470 3.000 -PFC H271 C27 C21 109.470 3.000 -PFC C27 C21 H212 109.470 3.000 -PFC C27 C21 H211 109.470 3.000 -PFC C27 C21 C13 111.000 3.000 -PFC H212 C21 H211 107.900 3.000 -PFC H212 C21 C13 109.470 3.000 -PFC H211 C21 C13 109.470 3.000 -PFC C21 C13 H13 108.340 3.000 -PFC C21 C13 N3 110.000 3.000 -PFC C21 C13 C4 109.470 3.000 -PFC H13 C13 N3 108.550 3.000 -PFC H13 C13 C4 108.810 3.000 -PFC N3 C13 C4 111.600 3.000 -PFC C13 N3 H3 118.500 3.000 -PFC C13 N3 C7 121.500 3.000 -PFC H3 N3 C7 120.000 3.000 -PFC N3 C7 O7 123.000 3.000 -PFC N3 C7 C16 116.500 3.000 -PFC O7 C7 C16 120.500 3.000 +PFC FE O3 C3 109.47 5.0 +PFC FE O6 C6 109.47 5.0 +PFC FE O8 C9 109.47 5.0 +PFC FE O10 N5 109.47 5.0 +PFC FE O11 N6 109.47 5.0 +PFC FE O14 N8 109.47 5.0 +PFC C10 C1 N7 116.969 1.50 +PFC C10 C1 O1 120.287 1.57 +PFC N7 C1 O1 122.744 1.50 +PFC C11 C2 N9 116.361 1.50 +PFC C11 C2 O2 120.761 2.59 +PFC N9 C2 O2 122.878 1.50 +PFC N5 C3 O3 122.404 1.73 +PFC N5 C3 C36 115.369 3.00 +PFC O3 C3 C36 122.227 1.50 +PFC C13 C4 N1 116.628 2.03 +PFC C13 C4 O4 120.475 1.57 +PFC N1 C4 O4 122.897 1.50 +PFC C14 C5 N2 115.555 2.01 +PFC C14 C5 O5 120.941 1.56 +PFC N2 C5 O5 123.504 1.50 +PFC N6 C6 O6 122.404 1.73 +PFC N6 C6 C35 115.369 3.00 +PFC O6 C6 C35 122.227 1.50 +PFC C16 C7 N3 116.628 2.03 +PFC C16 C7 O7 120.475 1.57 +PFC N3 C7 O7 122.897 1.50 +PFC C17 C8 N4 115.555 2.01 +PFC C17 C8 O17 120.941 1.56 +PFC N4 C8 O17 123.504 1.50 +PFC N8 C9 O8 122.404 1.73 +PFC N8 C9 C37 115.369 3.00 +PFC O8 C9 C37 122.227 1.50 +PFC C1 C10 C18 110.499 3.00 +PFC C1 C10 N1 111.523 3.00 +PFC C1 C10 H10 107.861 1.50 +PFC C18 C10 N1 110.740 2.58 +PFC C18 C10 H10 108.286 1.50 +PFC N1 C10 H10 107.845 1.50 +PFC C2 C11 N2 111.591 3.00 +PFC C2 C11 C38 110.202 2.67 +PFC C2 C11 H11 107.790 2.84 +PFC N2 C11 C38 110.977 1.90 +PFC N2 C11 H11 107.924 1.80 +PFC C38 C11 H11 108.342 2.27 +PFC C4 C13 C21 110.499 3.00 +PFC C4 C13 N3 111.523 3.00 +PFC C4 C13 H13 107.861 1.50 +PFC C21 C13 N3 110.740 2.58 +PFC C21 C13 H13 108.286 1.50 +PFC N3 C13 H13 107.845 1.50 +PFC C5 C14 N7 112.031 3.00 +PFC C5 C14 H142 108.839 1.76 +PFC C5 C14 H141 108.839 1.76 +PFC N7 C14 H142 109.295 1.50 +PFC N7 C14 H141 109.295 1.50 +PFC H142 C14 H141 107.977 1.96 +PFC C7 C16 C24 110.499 3.00 +PFC C7 C16 N4 111.523 3.00 +PFC C7 C16 H16 107.861 1.50 +PFC C24 C16 N4 110.740 2.58 +PFC C24 C16 H16 108.286 1.50 +PFC N4 C16 H16 107.845 1.50 +PFC C8 C17 N9 112.031 3.00 +PFC C8 C17 H172 108.839 1.76 +PFC C8 C17 H171 108.839 1.76 +PFC N9 C17 H172 109.295 1.50 +PFC N9 C17 H171 109.295 1.50 +PFC H172 C17 H171 107.977 1.96 +PFC C10 C18 C25 113.119 3.00 +PFC C10 C18 H182 108.732 1.50 +PFC C10 C18 H181 108.732 1.50 +PFC C25 C18 H182 108.721 1.50 +PFC C25 C18 H181 108.721 1.50 +PFC H182 C18 H181 107.655 1.50 +PFC C13 C21 C27 113.119 3.00 +PFC C13 C21 H212 108.732 1.50 +PFC C13 C21 H211 108.732 1.50 +PFC C27 C21 H212 108.721 1.50 +PFC C27 C21 H211 108.721 1.50 +PFC H212 C21 H211 107.655 1.50 +PFC C16 C24 C29 113.119 3.00 +PFC C16 C24 H242 108.732 1.50 +PFC C16 C24 H241 108.732 1.50 +PFC C29 C24 H242 108.721 1.50 +PFC C29 C24 H241 108.721 1.50 +PFC H242 C24 H241 107.655 1.50 +PFC C18 C25 C30 114.822 3.00 +PFC C18 C25 H252 109.216 1.64 +PFC C18 C25 H251 109.216 1.64 +PFC C30 C25 H252 108.518 1.50 +PFC C30 C25 H251 108.518 1.50 +PFC H252 C25 H251 107.958 2.23 +PFC C21 C27 C32 114.822 3.00 +PFC C21 C27 H272 109.216 1.64 +PFC C21 C27 H271 109.216 1.64 +PFC C32 C27 H272 108.518 1.50 +PFC C32 C27 H271 108.518 1.50 +PFC H272 C27 H271 107.958 2.23 +PFC C24 C29 C34 114.822 3.00 +PFC C24 C29 H292 109.216 1.64 +PFC C24 C29 H291 109.216 1.64 +PFC C34 C29 H292 108.518 1.50 +PFC C34 C29 H291 108.518 1.50 +PFC H292 C29 H291 107.958 2.23 +PFC C25 C30 N5 112.266 2.83 +PFC C25 C30 H302 109.148 1.50 +PFC C25 C30 H301 109.148 1.50 +PFC N5 C30 H302 109.678 1.50 +PFC N5 C30 H301 109.678 1.50 +PFC H302 C30 H301 108.421 1.50 +PFC C27 C32 N6 112.266 2.83 +PFC C27 C32 H322 109.148 1.50 +PFC C27 C32 H321 109.148 1.50 +PFC N6 C32 H322 109.678 1.50 +PFC N6 C32 H321 109.678 1.50 +PFC H322 C32 H321 108.421 1.50 +PFC C29 C34 N8 112.266 2.83 +PFC C29 C34 H342 109.148 1.50 +PFC C29 C34 H341 109.148 1.50 +PFC N8 C34 H342 109.678 1.50 +PFC N8 C34 H341 109.678 1.50 +PFC H342 C34 H341 108.421 1.50 +PFC C4 N1 C10 121.281 2.58 +PFC C4 N1 H1 119.282 3.00 +PFC C10 N1 H1 119.437 1.59 +PFC C5 N2 C11 122.554 2.33 +PFC C5 N2 H2 118.951 3.00 +PFC C11 N2 H2 118.495 3.00 +PFC C7 N3 C13 121.281 2.58 +PFC C7 N3 H3 119.282 3.00 +PFC C13 N3 H3 119.437 1.59 +PFC C8 N4 C16 122.368 1.50 +PFC C8 N4 H4 118.679 3.00 +PFC C16 N4 H4 118.954 1.59 +PFC C3 N5 C30 122.479 3.00 +PFC C3 N5 O10 122.663 1.50 +PFC C30 N5 O10 114.858 2.93 +PFC C6 N6 C32 122.479 3.00 +PFC C6 N6 O11 122.663 1.50 +PFC C32 N6 O11 114.858 2.93 +PFC C1 N7 C14 121.533 3.00 +PFC C1 N7 H7 118.820 3.00 +PFC C14 N7 H7 119.647 3.00 +PFC C9 N8 C34 122.479 3.00 +PFC C9 N8 O14 122.663 1.50 +PFC C34 N8 O14 114.858 2.93 +PFC C2 N9 C17 121.533 3.00 +PFC C2 N9 H9 118.820 3.00 +PFC C17 N9 H9 119.647 3.00 +PFC C6 C35 H353 109.439 1.50 +PFC C6 C35 H352 109.439 1.50 +PFC C6 C35 H351 109.439 1.50 +PFC H353 C35 H352 109.363 2.66 +PFC H353 C35 H351 109.363 2.66 +PFC H352 C35 H351 109.363 2.66 +PFC C3 C36 H363 109.439 1.50 +PFC C3 C36 H362 109.439 1.50 +PFC C3 C36 H361 109.439 1.50 +PFC H363 C36 H362 109.363 2.66 +PFC H363 C36 H361 109.363 2.66 +PFC H362 C36 H361 109.363 2.66 +PFC C9 C37 H373 109.439 1.50 +PFC C9 C37 H372 109.439 1.50 +PFC C9 C37 H371 109.439 1.50 +PFC H373 C37 H372 109.363 2.66 +PFC H373 C37 H371 109.363 2.66 +PFC H372 C37 H371 109.363 2.66 +PFC C11 C38 C39 113.470 3.00 +PFC C11 C38 H382 108.697 1.50 +PFC C11 C38 H381 108.697 1.50 +PFC C39 C38 H382 108.859 1.50 +PFC C39 C38 H381 108.859 1.50 +PFC H382 C38 H381 107.843 2.16 +PFC C38 C39 C40 120.965 1.50 +PFC C38 C39 C41 120.965 1.50 +PFC C40 C39 C41 118.071 1.50 +PFC C39 C40 C42 120.673 1.50 +PFC C39 C40 H40 119.564 1.50 +PFC C42 C40 H40 119.763 1.50 +PFC C39 C41 C43 120.673 1.50 +PFC C39 C41 H41 119.564 1.50 +PFC C43 C41 H41 119.763 1.50 +PFC C40 C42 C44 120.297 1.50 +PFC C40 C42 H42 119.796 1.50 +PFC C44 C42 H42 119.907 1.50 +PFC C41 C43 C44 120.297 1.50 +PFC C41 C43 H43 119.796 1.50 +PFC C44 C43 H43 119.907 1.50 +PFC C42 C44 C43 119.995 1.50 +PFC C42 C44 H44 120.000 1.50 +PFC C43 C44 H44 120.000 1.50 +PFC O6 FE O3 90.0 5.0 +PFC O6 FE O10 90.0 5.0 +PFC O6 FE O11 90.0 5.0 +PFC O6 FE O8 90.0 5.0 +PFC O6 FE O14 180.0 5.0 +PFC O3 FE O10 90.0 5.0 +PFC O3 FE O11 180.0 5.0 +PFC O3 FE O8 90.0 5.0 +PFC O3 FE O14 90.0 5.0 +PFC O10 FE O11 90.0 5.0 +PFC O10 FE O8 180.0 5.0 +PFC O10 FE O14 90.0 5.0 +PFC O11 FE O8 90.0 5.0 +PFC O11 FE O14 90.0 5.0 +PFC O8 FE O14 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -587,62 +698,65 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PFC var_1 O17 C8 C17 N9 -162.826 20.000 3 -PFC var_2 C8 C17 N9 C2 63.087 20.000 3 -PFC CONST_1 C17 N9 C2 C11 180.000 0.000 0 -PFC var_3 N9 C2 C11 N2 115.628 20.000 3 -PFC var_4 C2 C11 C38 C39 -174.927 20.000 3 -PFC var_5 C11 C38 C39 C41 9.134 20.000 2 -PFC CONST_2 C38 C39 C40 C42 180.000 0.000 0 -PFC CONST_3 C38 C39 C41 C43 180.000 0.000 0 -PFC CONST_4 C39 C41 C43 C44 0.000 0.000 0 -PFC CONST_5 C41 C43 C44 C42 0.000 0.000 0 -PFC CONST_6 C43 C44 C42 C40 0.000 0.000 0 -PFC CONST_7 C44 C42 C40 C39 0.000 0.000 0 -PFC var_6 C2 C11 N2 C5 -42.685 20.000 3 -PFC CONST_8 C11 N2 C5 C14 180.000 0.000 0 -PFC var_7 N2 C5 C14 N7 -163.414 20.000 3 -PFC var_8 C5 C14 N7 C1 144.108 20.000 3 -PFC CONST_9 C14 N7 C1 O1 0.000 0.000 0 -PFC var_9 N7 C1 C10 C18 161.460 20.000 3 -PFC CONST_10 O17 C8 N4 C16 0.000 0.000 0 -PFC var_10 C8 N4 C16 C24 94.584 20.000 3 -PFC var_11 N4 C16 C24 C29 38.937 20.000 3 -PFC var_12 C16 C24 C29 C34 176.336 20.000 3 -PFC var_13 C24 C29 C34 N8 -31.731 20.000 3 -PFC var_14 C29 C34 N8 O14 -70.527 20.000 1 -PFC var_15 C34 N8 O14 FE 180.000 20.000 1 -PFC var_16 N8 O14 FE O8 0.000 20.000 1 -PFC var_17 C3 O3 FE O10 0.000 20.000 1 -PFC var_18 FE O3 C3 C36 180.000 20.000 1 -PFC CONST_11 O3 C3 N5 O10 0.000 0.000 0 -PFC var_19 O3 C3 C36 H363 0.843 20.000 1 -PFC var_20 C6 O6 FE O11 0.000 20.000 1 -PFC var_21 FE O6 C6 C35 180.000 20.000 1 -PFC CONST_12 O6 C6 N6 O11 0.000 0.000 0 -PFC var_22 O6 C6 C35 H353 -0.211 20.000 1 -PFC var_23 C9 O8 FE O14 0.000 20.000 1 -PFC var_24 FE O8 C9 C37 180.000 20.000 1 -PFC CONST_13 O8 C9 N8 C34 180.000 0.000 0 -PFC var_25 O8 C9 C37 H373 -0.324 20.000 1 -PFC var_26 N5 O10 FE O3 0.000 20.000 1 -PFC var_27 FE O10 N5 C30 180.000 20.000 1 -PFC var_28 O10 N5 C30 C25 -40.997 20.000 1 -PFC var_29 N5 C30 C25 C18 -36.523 20.000 3 -PFC var_30 C30 C25 C18 C10 148.157 20.000 3 -PFC var_31 C25 C18 C10 N1 -84.430 20.000 3 -PFC var_32 C18 C10 N1 C4 116.052 20.000 3 -PFC CONST_14 C10 N1 C4 O4 0.000 0.000 0 -PFC var_33 N1 C4 C13 C21 95.159 20.000 3 -PFC var_34 N6 O11 FE O6 0.000 20.000 1 -PFC var_35 FE O11 N6 C32 180.000 20.000 1 -PFC var_36 O11 N6 C32 C27 -81.500 20.000 1 -PFC var_37 N6 C32 C27 C21 42.371 20.000 3 -PFC var_38 C32 C27 C21 C13 76.120 20.000 3 -PFC var_39 C27 C21 C13 N3 -64.541 20.000 3 -PFC var_40 C21 C13 N3 C7 147.123 20.000 3 -PFC CONST_15 C13 N3 C7 O7 0.000 0.000 0 -PFC var_41 N3 C7 C16 N4 -151.709 20.000 3 +PFC sp2_sp2_21 C10 C1 N7 C14 180.000 5.0 2 +PFC sp2_sp2_24 O1 C1 N7 H7 180.000 5.0 2 +PFC sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 +PFC sp2_sp3_61 C5 N2 C11 C2 0.000 20.0 6 +PFC sp3_sp3_10 C2 C11 C38 C39 180.000 10.0 3 +PFC sp3_sp3_19 C4 C13 C21 C27 180.000 10.0 3 +PFC sp2_sp3_67 C7 N3 C13 C4 0.000 20.0 6 +PFC sp2_sp3_74 C1 N7 C14 C5 120.000 20.0 6 +PFC sp3_sp3_28 C7 C16 C24 C29 180.000 10.0 3 +PFC sp2_sp3_79 C8 N4 C16 C7 0.000 20.0 6 +PFC sp2_sp3_86 C2 N9 C17 C8 120.000 20.0 6 +PFC sp3_sp3_37 C10 C18 C25 C30 180.000 10.0 3 +PFC sp3_sp3_46 C13 C21 C27 C32 180.000 10.0 3 +PFC sp3_sp3_55 C16 C24 C29 C34 180.000 10.0 3 +PFC sp3_sp3_64 C18 C25 C30 N5 180.000 10.0 3 +PFC sp3_sp3_73 C21 C27 C32 N6 180.000 10.0 3 +PFC sp2_sp3_7 N9 C2 C11 N2 0.000 20.0 6 +PFC sp2_sp2_25 C11 C2 N9 C17 180.000 5.0 2 +PFC sp2_sp2_28 O2 C2 N9 H9 180.000 5.0 2 +PFC sp3_sp3_82 C24 C29 C34 N8 180.000 10.0 3 +PFC sp2_sp3_92 C3 N5 C30 C25 120.000 20.0 6 +PFC sp2_sp3_98 C6 N6 C32 C27 120.000 20.0 6 +PFC sp2_sp3_104 C9 N8 C34 C29 120.000 20.0 6 +PFC sp2_sp2_29 C36 C3 N5 C30 180.000 5.0 2 +PFC sp2_sp2_32 O3 C3 N5 O10 180.000 5.0 2 +PFC sp2_sp3_13 N5 C3 C36 H363 0.000 20.0 6 +PFC sp2_sp3_19 N1 C4 C13 C21 0.000 20.0 6 +PFC sp2_sp2_33 C13 C4 N1 C10 180.000 5.0 2 +PFC sp2_sp2_36 O4 C4 N1 H1 180.000 5.0 2 +PFC sp2_sp3_110 C40 C39 C38 C11 -90.000 20.0 6 +PFC const_sp2_sp2_1 C41 C39 C40 C42 0.000 0.0 1 +PFC const_sp2_sp2_4 C38 C39 C40 H40 0.000 0.0 1 +PFC const_57 C40 C39 C41 C43 0.000 0.0 1 +PFC const_60 C38 C39 C41 H41 0.000 0.0 1 +PFC sp2_sp3_26 N2 C5 C14 N7 120.000 20.0 6 +PFC sp2_sp2_37 C14 C5 N2 C11 180.000 5.0 2 +PFC sp2_sp2_40 O5 C5 N2 H2 180.000 5.0 2 +PFC const_sp2_sp2_5 C39 C40 C42 C44 0.000 0.0 1 +PFC const_sp2_sp2_8 H40 C40 C42 H42 0.000 0.0 1 +PFC const_17 C39 C41 C43 C44 0.000 0.0 1 +PFC const_20 H41 C41 C43 H43 0.000 0.0 1 +PFC const_sp2_sp2_9 C40 C42 C44 C43 0.000 0.0 1 +PFC const_12 H42 C42 C44 H44 0.000 0.0 1 +PFC const_13 C41 C43 C44 C42 0.000 0.0 1 +PFC const_16 H43 C43 C44 H44 0.000 0.0 1 +PFC sp2_sp2_41 C35 C6 N6 C32 180.000 5.0 2 +PFC sp2_sp2_44 O6 C6 N6 O11 180.000 5.0 2 +PFC sp2_sp3_31 N6 C6 C35 H353 0.000 20.0 6 +PFC sp2_sp3_37 N3 C7 C16 C24 0.000 20.0 6 +PFC sp2_sp2_45 C16 C7 N3 C13 180.000 5.0 2 +PFC sp2_sp2_48 O7 C7 N3 H3 180.000 5.0 2 +PFC sp2_sp3_44 N4 C8 C17 N9 120.000 20.0 6 +PFC sp2_sp2_49 C17 C8 N4 C16 180.000 5.0 2 +PFC sp2_sp2_52 O17 C8 N4 H4 180.000 5.0 2 +PFC sp2_sp2_53 C37 C9 N8 C34 180.000 5.0 2 +PFC sp2_sp2_56 O8 C9 N8 O14 180.000 5.0 2 +PFC sp2_sp3_49 N8 C9 C37 H373 0.000 20.0 6 +PFC sp3_sp3_1 C1 C10 C18 C25 180.000 10.0 3 +PFC sp2_sp3_55 C4 N1 C10 C1 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -652,109 +766,126 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -PFC chir_01 C10 C1 C18 N1 positiv . . . . . -PFC chir_02 C11 C2 N2 C38 positiv . . . . . -PFC chir_03 C13 C4 C21 N3 positiv . . . . . -PFC chir_04 C16 C7 C24 N4 positiv . . . . . -PFC chir_05 FE O3 O11 O14 cross5 O10 . O6 O8 . +PFC chir_1 C10 N1 C1 C18 positive +PFC chir_2 C11 N2 C2 C38 negative +PFC chir_3 C13 N3 C4 C21 positive +PFC chir_4 C16 N4 C7 C24 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PFC plan-1 C1 0.020 -PFC plan-1 C10 0.020 -PFC plan-1 N7 0.020 -PFC plan-1 O1 0.020 -PFC plan-1 H7 0.020 -PFC plan-2 C2 0.020 -PFC plan-2 C11 0.020 -PFC plan-2 N9 0.020 -PFC plan-2 O2 0.020 -PFC plan-2 H9 0.020 -PFC plan-3 C3 0.020 -PFC plan-3 N5 0.020 -PFC plan-3 O3 0.020 -PFC plan-3 C36 0.020 -PFC plan-4 C4 0.020 -PFC plan-4 C13 0.020 -PFC plan-4 N1 0.020 -PFC plan-4 O4 0.020 -PFC plan-4 H1 0.020 -PFC plan-5 C5 0.020 -PFC plan-5 C14 0.020 -PFC plan-5 N2 0.020 -PFC plan-5 O5 0.020 -PFC plan-5 H2 0.020 -PFC plan-6 C6 0.020 -PFC plan-6 N6 0.020 -PFC plan-6 O6 0.020 -PFC plan-6 C35 0.020 -PFC plan-7 C7 0.020 -PFC plan-7 C16 0.020 -PFC plan-7 N3 0.020 -PFC plan-7 O7 0.020 -PFC plan-7 H3 0.020 -PFC plan-8 C8 0.020 -PFC plan-8 C17 0.020 -PFC plan-8 N4 0.020 -PFC plan-8 O17 0.020 -PFC plan-8 H4 0.020 -PFC plan-9 C9 0.020 -PFC plan-9 N8 0.020 -PFC plan-9 O8 0.020 -PFC plan-9 C37 0.020 -PFC plan-10 N1 0.020 -PFC plan-10 C4 0.020 -PFC plan-10 C10 0.020 -PFC plan-10 H1 0.020 -PFC plan-11 N2 0.020 -PFC plan-11 C5 0.020 -PFC plan-11 C11 0.020 -PFC plan-11 H2 0.020 -PFC plan-12 N3 0.020 -PFC plan-12 C7 0.020 -PFC plan-12 C13 0.020 -PFC plan-12 H3 0.020 -PFC plan-13 N4 0.020 -PFC plan-13 C8 0.020 -PFC plan-13 C16 0.020 -PFC plan-13 H4 0.020 -PFC plan-14 N5 0.020 -PFC plan-14 C3 0.020 -PFC plan-14 C30 0.020 -PFC plan-14 O10 0.020 -PFC plan-15 N6 0.020 -PFC plan-15 C6 0.020 -PFC plan-15 C32 0.020 -PFC plan-15 O11 0.020 -PFC plan-16 N7 0.020 -PFC plan-16 C1 0.020 -PFC plan-16 C14 0.020 -PFC plan-16 H7 0.020 -PFC plan-17 N8 0.020 -PFC plan-17 C9 0.020 -PFC plan-17 C34 0.020 -PFC plan-17 O14 0.020 -PFC plan-18 N9 0.020 -PFC plan-18 C2 0.020 -PFC plan-18 C17 0.020 -PFC plan-18 H9 0.020 -PFC plan-19 C39 0.020 -PFC plan-19 C38 0.020 -PFC plan-19 C40 0.020 -PFC plan-19 C41 0.020 -PFC plan-19 C42 0.020 -PFC plan-19 C43 0.020 -PFC plan-19 C44 0.020 -PFC plan-19 H40 0.020 -PFC plan-19 H41 0.020 -PFC plan-19 H42 0.020 -PFC plan-19 H43 0.020 -PFC plan-19 H44 0.020 +PFC plan-1 C38 0.020 +PFC plan-1 C39 0.020 +PFC plan-1 C40 0.020 +PFC plan-1 C41 0.020 +PFC plan-1 C42 0.020 +PFC plan-1 C43 0.020 +PFC plan-1 C44 0.020 +PFC plan-1 H40 0.020 +PFC plan-1 H41 0.020 +PFC plan-1 H42 0.020 +PFC plan-1 H43 0.020 +PFC plan-1 H44 0.020 +PFC plan-2 C1 0.020 +PFC plan-2 C10 0.020 +PFC plan-2 N7 0.020 +PFC plan-2 O1 0.020 +PFC plan-3 C11 0.020 +PFC plan-3 C2 0.020 +PFC plan-3 N9 0.020 +PFC plan-3 O2 0.020 +PFC plan-4 C3 0.020 +PFC plan-4 C36 0.020 +PFC plan-4 N5 0.020 +PFC plan-4 O3 0.020 +PFC plan-5 C13 0.020 +PFC plan-5 C4 0.020 +PFC plan-5 N1 0.020 +PFC plan-5 O4 0.020 +PFC plan-6 C14 0.020 +PFC plan-6 C5 0.020 +PFC plan-6 N2 0.020 +PFC plan-6 O5 0.020 +PFC plan-7 C35 0.020 +PFC plan-7 C6 0.020 +PFC plan-7 N6 0.020 +PFC plan-7 O6 0.020 +PFC plan-8 C16 0.020 +PFC plan-8 C7 0.020 +PFC plan-8 N3 0.020 +PFC plan-8 O7 0.020 +PFC plan-9 C17 0.020 +PFC plan-9 C8 0.020 +PFC plan-9 N4 0.020 +PFC plan-9 O17 0.020 +PFC plan-10 C37 0.020 +PFC plan-10 C9 0.020 +PFC plan-10 N8 0.020 +PFC plan-10 O8 0.020 +PFC plan-11 C10 0.020 +PFC plan-11 C4 0.020 +PFC plan-11 H1 0.020 +PFC plan-11 N1 0.020 +PFC plan-12 C11 0.020 +PFC plan-12 C5 0.020 +PFC plan-12 H2 0.020 +PFC plan-12 N2 0.020 +PFC plan-13 C13 0.020 +PFC plan-13 C7 0.020 +PFC plan-13 H3 0.020 +PFC plan-13 N3 0.020 +PFC plan-14 C16 0.020 +PFC plan-14 C8 0.020 +PFC plan-14 H4 0.020 +PFC plan-14 N4 0.020 +PFC plan-15 C3 0.020 +PFC plan-15 C30 0.020 +PFC plan-15 N5 0.020 +PFC plan-15 O10 0.020 +PFC plan-16 C32 0.020 +PFC plan-16 C6 0.020 +PFC plan-16 N6 0.020 +PFC plan-16 O11 0.020 +PFC plan-17 C1 0.020 +PFC plan-17 C14 0.020 +PFC plan-17 H7 0.020 +PFC plan-17 N7 0.020 +PFC plan-18 C34 0.020 +PFC plan-18 C9 0.020 +PFC plan-18 N8 0.020 +PFC plan-18 O14 0.020 +PFC plan-19 C17 0.020 +PFC plan-19 C2 0.020 +PFC plan-19 H9 0.020 +PFC plan-19 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PFC ring-1 C39 YES +PFC ring-1 C40 YES +PFC ring-1 C41 YES +PFC ring-1 C42 YES +PFC ring-1 C43 YES +PFC ring-1 C44 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PFC acedrg 290 "dictionary generator" +PFC acedrg_database 12 "data source" +PFC rdkit 2019.09.1 "Chemoinformatics tool" +PFC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PFC servalcat 0.4.62 'optimization tool' diff --git a/p/PHF.cif b/p/PHF.cif index 91fb432dc7..ce2e79f27b 100644 --- a/p/PHF.cif +++ b/p/PHF.cif @@ -7,58 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PHF PHF 'HF-OXO-PHOSPHATE CLUSTER PHF ' NON-POLYMER 40 29 . +PHF PHF "HF-OXO-PHOSPHATE CLUSTER PHF" NON-POLYMER 35 24 . data_comp_PHF + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PHF O4 O O 0.000 -13.265 -14.826 6.958 -PHF P P P 0.000 -12.912 -13.507 7.720 -PHF O1 O O2 0.000 -13.862 -12.789 8.791 -PHF HFE HF HF 0.000 -13.921 -11.199 10.204 -PHF OAE O O2 0.000 -12.170 -12.520 11.479 -PHF ODE O O2 0.000 -14.617 -9.798 8.255 -PHF OE2 O OH1 0.000 -16.073 -10.979 10.131 -PHF HE21 H H 0.000 -16.464 -10.140 9.852 -PHF OE3 O OH1 0.000 -14.661 -12.870 12.026 -PHF HE31 H H 0.000 -14.057 -13.481 12.692 -PHF OE1 O OH1 0.000 -13.239 -9.314 11.836 -PHF HE11 H H 0.000 -12.248 -8.975 12.130 -PHF O01 O O 0.000 -12.002 -10.296 9.470 -PHF O3 O O2 0.000 -11.675 -13.469 8.437 -PHF HFA HF HF 0.000 -10.501 -11.870 9.645 -PHF OA1 O OH1 0.000 -9.667 -13.395 11.503 -PHF HA11 H H 0.000 -8.652 -13.630 11.790 -PHF O2 O O2 0.000 -12.719 -12.107 6.837 -PHF HFD HF HF 0.000 -12.341 -10.006 7.235 -PHF O02 O O 0.000 -9.956 -9.953 8.205 -PHF OD1 O OH1 0.000 -13.816 -9.231 5.783 -PHF HD11 H H 0.000 -13.515 -8.798 4.972 -PHF OCD O O2 0.000 -11.589 -8.261 7.690 -PHF HFC HF HF 0.000 -9.716 -7.728 8.810 -PHF OC2 O OH1 0.000 -11.744 -6.277 9.857 -PHF HC21 H H 0.000 -11.735 -5.378 10.506 -PHF OC3 O OH1 0.000 -11.139 -8.431 10.856 -PHF HC31 H H 0.000 -10.822 -8.769 11.841 -PHF OC1 O OH1 0.000 -9.817 -5.539 7.218 -PHF HC11 H H 0.000 -9.007 -4.926 6.772 -PHF OBC O O2 0.000 -8.343 -8.519 7.275 -PHF OBD O O2 0.000 -10.586 -9.832 5.454 -PHF HFB HF HF 0.000 -8.403 -10.013 6.328 -PHF OAB O O2 0.000 -9.016 -12.344 7.790 -PHF OB3 O OH1 0.000 -6.314 -10.223 5.936 -PHF HB31 H H 0.000 -5.667 -9.884 6.569 -PHF OB2 O OH1 0.000 -7.761 -8.191 5.154 -PHF HB21 H H 0.000 -6.821 -8.001 5.032 -PHF OB1 O OH1 0.000 -8.860 -11.153 4.513 -PHF HB11 H H 0.000 -8.142 -11.497 3.965 +PHF HFA HFA HF HF 10.00 -10.051 -11.593 9.130 +PHF HFB HFB HF HF 11.00 -8.576 -9.761 5.307 +PHF HFC HFC HF HF 9.00 -9.970 -7.531 8.917 +PHF HFD HFD HF HF 12.00 -12.137 -9.525 7.246 +PHF HFE HFE HF HF 10.00 -13.855 -10.940 10.277 +PHF O01 O01 O O -2 -11.733 -9.855 9.384 +PHF O02 O02 O O -2 -9.682 -9.644 7.539 +PHF OAE OAE O O -2 -11.818 -12.255 11.105 +PHF OA1 OA1 O O -1 -8.793 -12.394 11.185 +PHF OAB OAB O O -2 -9.183 -11.769 6.738 +PHF OBC OBC O O -2 -8.160 -8.283 7.318 +PHF OBD OBD O O -2 -11.074 -9.327 4.979 +PHF OB1 OB1 O O -1 -7.094 -11.486 4.178 +PHF OB2 OB2 O O -1 -9.602 -7.761 4.052 +PHF OB3 OB3 O O -1 -6.988 -10.226 7.314 +PHF OCD OCD O O -2 -11.975 -7.009 7.491 +PHF OC1 OC1 O O -1 -8.564 -5.885 7.584 +PHF OC2 OC2 O O -1 -12.440 -6.919 9.093 +PHF OC3 OC3 O O -1 -8.988 -8.919 10.795 +PHF ODE ODE O O -2 -14.512 -9.307 8.647 +PHF OD1 OD1 O O -1 -13.966 -9.270 5.564 +PHF OE1 OE1 O O -1 -13.678 -9.277 12.178 +PHF OE2 OE2 O O -1 -16.368 -10.732 10.400 +PHF OE3 OE3 O O -1 -14.714 -12.698 11.889 +PHF P P P P 0 -12.800 -13.115 8.047 +PHF O1 O1 O OP -1 -14.141 -12.485 8.449 +PHF O2 O2 O OP -1 -12.167 -12.288 6.912 +PHF O3 O3 O OP -1 -11.874 -13.164 9.276 +PHF O4 O4 O O 0 -13.047 -14.548 7.545 +PHF HA11 HA11 H H 0 -9.358 -12.676 11.779 +PHF HB11 HB11 H H 0 -7.573 -11.978 3.651 +PHF HB21 HB21 H H 0 -9.877 -8.016 3.272 +PHF HB31 HB31 H H 0 -7.438 -10.550 7.979 +PHF HC11 HC11 H H 0 -9.082 -5.384 7.104 +PHF HC21 HC21 H H 0 -12.782 -7.294 9.795 +PHF HC31 HC31 H H 0 -9.629 -9.282 11.250 +PHF HD11 HD11 H H 0 -14.668 -8.942 5.951 +PHF HE11 HE11 H H 0 -14.442 -9.216 12.581 +PHF HE21 HE21 H H 0 -16.731 -11.479 10.154 +PHF HE31 HE31 H H 0 -15.577 -12.741 11.837 loop_ _chem_comp_tree.comp_id @@ -66,113 +68,154 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PHF O4 n/a P START -PHF P O4 O2 . -PHF O1 P HFE . -PHF HFE O1 O01 . -PHF OAE HFE . . -PHF ODE HFE . . -PHF OE2 HFE HE21 . -PHF HE21 OE2 . . -PHF OE3 HFE HE31 . -PHF HE31 OE3 . . -PHF OE1 HFE HE11 . -PHF HE11 OE1 . . -PHF O01 HFE . . -PHF O3 P HFA . -PHF HFA O3 OA1 . -PHF OA1 HFA HA11 . -PHF HA11 OA1 . . -PHF O2 P HFD . -PHF HFD O2 OBD . -PHF O02 HFD . . -PHF OD1 HFD HD11 . -PHF HD11 OD1 . . -PHF OCD HFD HFC . -PHF HFC OCD OBC . -PHF OC2 HFC HC21 . -PHF HC21 OC2 . . -PHF OC3 HFC HC31 . -PHF HC31 OC3 . . -PHF OC1 HFC HC11 . -PHF HC11 OC1 . . -PHF OBC HFC . . -PHF OBD HFD HFB . -PHF HFB OBD OB1 . -PHF OAB HFB . . -PHF OB3 HFB HB31 . -PHF HB31 OB3 . . -PHF OB2 HFB HB21 . -PHF HB21 OB2 . . -PHF OB1 HFB HB11 . -PHF HB11 OB1 . END -PHF HFA O01 . ADD -PHF HFA O02 . ADD -PHF HFA OAE . ADD -PHF HFA OAB . ADD -PHF O01 HFD . ADD -PHF O02 HFB . ADD -PHF O02 HFC . ADD -PHF HFB OBC . ADD -PHF HFD ODE . ADD +PHF O4 n/a P START +PHF P O4 O2 . +PHF O1 P HFE . +PHF HFE O1 O01 . +PHF OAE HFE . . +PHF ODE HFE . . +PHF OE2 HFE HE21 . +PHF HE21 OE2 . . +PHF OE3 HFE HE31 . +PHF HE31 OE3 . . +PHF OE1 HFE HE11 . +PHF HE11 OE1 . . +PHF O01 HFE . . +PHF O3 P HFA . +PHF HFA O3 OA1 . +PHF OA1 HFA HA11 . +PHF HA11 OA1 . . +PHF O2 P HFD . +PHF HFD O2 OBD . +PHF O02 HFD . . +PHF OD1 HFD HD11 . +PHF HD11 OD1 . . +PHF OCD HFD HFC . +PHF HFC OCD OBC . +PHF OC2 HFC HC21 . +PHF HC21 OC2 . . +PHF OC3 HFC HC31 . +PHF HC31 OC3 . . +PHF OC1 HFC HC11 . +PHF HC11 OC1 . . +PHF OBC HFC . . +PHF OBD HFD HFB . +PHF HFB OBD OB1 . +PHF OAB HFB . . +PHF OB3 HFB HB31 . +PHF HB31 OB3 . . +PHF OB2 HFB HB21 . +PHF HB21 OB2 . . +PHF OB1 HFB HB11 . +PHF HB11 OB1 . END +PHF HFA O01 . ADD +PHF HFA O02 . ADD +PHF HFA OAE . ADD +PHF HFA OAB . ADD +PHF O01 HFD . ADD +PHF O02 HFB . ADD +PHF O02 HFC . ADD +PHF HFB OBC . ADD +PHF HFD ODE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PHF O01 O +PHF O02 O +PHF OAE O +PHF OA1 O(H) +PHF OAB O +PHF OBC O +PHF OBD O +PHF OB1 O(H) +PHF OB2 O(H) +PHF OB3 O(H) +PHF OCD O +PHF OC1 O(H) +PHF OC2 O(H) +PHF OC3 O(H) +PHF ODE O +PHF OD1 O(H) +PHF OE1 O(H) +PHF OE2 O(H) +PHF OE3 O(H) +PHF P P(O)4 +PHF O1 O(PO3) +PHF O2 O(PO3) +PHF O3 O(PO3) +PHF O4 O(PO3) +PHF HA11 H(O) +PHF HB11 H(O) +PHF HB21 H(O) +PHF HB31 H(O) +PHF HC11 H(O) +PHF HC21 H(O) +PHF HC31 H(O) +PHF HD11 H(O) +PHF HE11 H(O) +PHF HE21 H(O) +PHF HE31 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PHF HFA O01 single 2.182 0.020 2.182 0.020 -PHF HFA O02 single 2.459 0.020 2.459 0.020 -PHF HFA OAE single 1.800 0.020 1.800 0.020 -PHF OA1 HFA single 1.800 0.020 1.800 0.020 -PHF HFA OAB single 2.423 0.020 2.423 0.020 -PHF HFA O3 single 2.323 0.020 2.323 0.020 -PHF O01 HFD single 2.279 0.020 2.279 0.020 -PHF O01 HFE single 2.244 0.020 2.244 0.020 -PHF O02 HFB single 2.437 0.020 2.437 0.020 -PHF O02 HFC single 2.318 0.020 2.318 0.020 -PHF O02 HFD single 1.800 0.020 1.800 0.020 -PHF OAE HFE single 1.800 0.020 1.800 0.020 -PHF HA11 OA1 single 0.970 0.012 0.839 0.014 -PHF OAB HFB single 1.800 0.020 1.800 0.020 -PHF HFB OBC single 1.770 0.020 1.770 0.020 -PHF HFB OBD single 2.358 0.020 2.358 0.020 -PHF OB1 HFB single 2.192 0.020 2.192 0.020 -PHF OB2 HFB single 2.261 0.020 2.261 0.020 -PHF OB3 HFB single 2.136 0.020 2.136 0.020 -PHF OBC HFC single 2.206 0.020 2.206 0.020 -PHF OBD HFD single 1.800 0.020 1.800 0.020 -PHF HB11 OB1 single 0.970 0.012 0.839 0.014 -PHF HB21 OB2 single 0.970 0.012 0.839 0.014 -PHF HB31 OB3 single 0.970 0.012 0.839 0.014 -PHF HFC OCD single 2.246 0.020 2.246 0.020 -PHF OC1 HFC single 1.800 0.020 1.800 0.020 -PHF OC2 HFC single 1.800 0.020 1.800 0.020 -PHF OC3 HFC single 1.800 0.020 1.800 0.020 -PHF OCD HFD single 1.954 0.020 1.954 0.020 -PHF HC11 OC1 single 0.970 0.012 0.839 0.014 -PHF HC21 OC2 single 0.970 0.012 0.839 0.014 -PHF HC31 OC3 single 0.970 0.012 0.839 0.014 -PHF HFD ODE single 1.800 0.020 1.800 0.020 -PHF OD1 HFD single 2.210 0.020 2.210 0.020 -PHF HFD O2 single 2.172 0.020 2.172 0.020 -PHF ODE HFE single 2.499 0.020 2.499 0.020 -PHF HD11 OD1 single 0.970 0.012 0.839 0.014 -PHF OE1 HFE single 1.800 0.020 1.800 0.020 -PHF OE2 HFE single 2.164 0.020 2.164 0.020 -PHF OE3 HFE single 1.800 0.020 1.800 0.020 -PHF HFE O1 single 2.128 0.020 2.128 0.020 -PHF HE11 OE1 single 0.970 0.012 0.839 0.014 -PHF HE21 OE2 single 0.970 0.012 0.839 0.014 -PHF HE31 OE3 single 0.970 0.012 0.839 0.014 -PHF O1 P single 1.610 0.020 1.610 0.020 -PHF O2 P single 1.610 0.020 1.610 0.020 -PHF O3 P single 1.610 0.020 1.610 0.020 -PHF P O4 double 1.480 0.020 1.480 0.020 +PHF HFA O01 SING n 2.53 0.2 2.53 0.2 +PHF HFA O02 SING n 2.53 0.2 2.53 0.2 +PHF HFA OAE SING n 2.53 0.2 2.53 0.2 +PHF HFA OA1 SING n 2.53 0.2 2.53 0.2 +PHF HFA OAB SING n 2.53 0.2 2.53 0.2 +PHF HFA O3 SING n 2.53 0.2 2.53 0.2 +PHF O01 HFD SING n 2.53 0.2 2.53 0.2 +PHF O01 HFE SING n 2.53 0.2 2.53 0.2 +PHF O02 HFB SING n 2.53 0.2 2.53 0.2 +PHF O02 HFC SING n 2.53 0.2 2.53 0.2 +PHF O02 HFD SING n 2.53 0.2 2.53 0.2 +PHF OAE HFE SING n 2.53 0.2 2.53 0.2 +PHF OAB HFB SING n 2.53 0.2 2.53 0.2 +PHF HFB OBC SING n 2.53 0.2 2.53 0.2 +PHF HFB OBD SING n 2.53 0.2 2.53 0.2 +PHF HFB OB1 SING n 2.53 0.2 2.53 0.2 +PHF HFB OB2 SING n 2.53 0.2 2.53 0.2 +PHF HFB OB3 SING n 2.53 0.2 2.53 0.2 +PHF OBC HFC SING n 2.53 0.2 2.53 0.2 +PHF OBD HFD SING n 2.53 0.2 2.53 0.2 +PHF HFC OCD SING n 2.53 0.2 2.53 0.2 +PHF HFC OC1 SING n 2.53 0.2 2.53 0.2 +PHF HFC OC2 SING n 2.53 0.2 2.53 0.2 +PHF HFC OC3 SING n 2.53 0.2 2.53 0.2 +PHF OCD HFD SING n 2.53 0.2 2.53 0.2 +PHF HFD ODE SING n 2.53 0.2 2.53 0.2 +PHF HFD OD1 SING n 2.53 0.2 2.53 0.2 +PHF HFD O2 SING n 2.53 0.2 2.53 0.2 +PHF ODE HFE SING n 2.53 0.2 2.53 0.2 +PHF HFE OE1 SING n 2.53 0.2 2.53 0.2 +PHF HFE OE2 SING n 2.53 0.2 2.53 0.2 +PHF HFE OE3 SING n 2.53 0.2 2.53 0.2 +PHF HFE O1 SING n 2.53 0.2 2.53 0.2 +PHF P O1 SINGLE n 1.538 0.0200 1.538 0.0200 +PHF P O2 SINGLE n 1.538 0.0200 1.538 0.0200 +PHF P O3 SINGLE n 1.538 0.0200 1.538 0.0200 +PHF P O4 DOUBLE n 1.538 0.0200 1.538 0.0200 +PHF OA1 HA11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OB1 HB11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OB2 HB21 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OB3 HB31 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OC1 HC11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OC2 HC21 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OC3 HC31 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OD1 HD11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OE1 HE11 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OE2 HE21 SINGLE n 0.972 0.0180 0.866 0.0200 +PHF OE3 HE31 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -181,181 +224,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PHF O4 P O1 109.500 3.000 -PHF O4 P O3 109.500 3.000 -PHF O4 P O2 109.500 3.000 -PHF O1 P O3 102.600 3.000 -PHF O1 P O2 102.600 3.000 -PHF O3 P O2 102.600 3.000 -PHF P O1 HFE 120.000 3.000 -PHF O1 HFE OE3 89.596 3.000 -PHF O1 HFE OAE 85.728 3.000 -PHF O1 HFE ODE 84.764 3.000 -PHF O1 HFE OE1 163.097 3.000 -PHF O1 HFE OE2 94.653 3.000 -PHF O1 HFE O01 93.426 3.000 -PHF OE3 HFE OAE 60.392 3.000 -PHF OE3 HFE ODE 146.485 3.000 -PHF OAE HFE ODE 151.165 3.000 -PHF OE3 HFE OE1 95.860 3.000 -PHF OAE HFE OE1 83.126 3.000 -PHF ODE HFE OE1 99.036 3.000 -PHF OE3 HFE OE2 78.727 3.000 -PHF OAE HFE OE2 139.119 3.000 -PHF ODE HFE OE2 68.889 3.000 -PHF OE1 HFE OE2 102.093 3.000 -PHF OE3 HFE O01 137.446 3.000 -PHF OAE HFE O01 77.509 3.000 -PHF ODE HFE O01 75.967 3.000 -PHF OE1 HFE O01 71.789 3.000 -PHF OE2 HFE O01 142.961 3.000 -PHF HFE OE3 HE31 120.000 3.000 -PHF HFE OAE HFA 120.000 3.000 -PHF HFE ODE HFD 120.000 3.000 -PHF HFE OE1 HE11 120.000 3.000 -PHF HFE OE2 HE21 120.000 3.000 -PHF HFE O01 HFA 120.000 3.000 -PHF HFE O01 HFD 120.000 3.000 -PHF HFA O01 HFD 120.000 3.000 -PHF P O3 HFA 120.000 3.000 -PHF O3 HFA OA1 97.635 3.000 -PHF O3 HFA O01 96.154 3.000 -PHF O3 HFA O02 110.133 3.000 -PHF O3 HFA OAE 82.440 3.000 -PHF O3 HFA OAB 77.110 3.000 -PHF O01 HFA O02 62.812 3.000 -PHF O01 HFA OAE 78.019 3.000 -PHF O02 HFA OAE 139.552 3.000 -PHF O01 HFA OAB 120.087 3.000 -PHF O02 HFA OAB 64.425 3.000 -PHF OAE HFA OAB 153.783 3.000 -PHF OA1 HFA O01 135.761 3.000 -PHF OA1 HFA O02 145.320 3.000 -PHF OA1 HFA OAE 62.547 3.000 -PHF OA1 HFA OAB 103.941 3.000 -PHF HFA OA1 HA11 120.000 3.000 -PHF P O2 HFD 120.000 3.000 -PHF O2 HFD O02 104.487 3.000 -PHF O2 HFD OD1 95.894 3.000 -PHF O2 HFD OCD 166.851 3.000 -PHF O2 HFD OBD 93.372 3.000 -PHF O2 HFD O01 94.733 3.000 -PHF O2 HFD ODE 89.817 3.000 -PHF O02 HFD OD1 149.129 3.000 -PHF O02 HFD OCD 62.449 3.000 -PHF OD1 HFD OCD 95.548 3.000 -PHF O02 HFD OBD 67.527 3.000 -PHF OD1 HFD OBD 88.632 3.000 -PHF OCD HFD OBD 80.444 3.000 -PHF O01 HFD ODE 75.296 3.000 -PHF O02 HFD O01 59.701 3.000 -PHF OD1 HFD O01 142.014 3.000 -PHF OCD HFD O01 80.097 3.000 -PHF OBD HFD O01 126.978 3.000 -PHF O02 HFD ODE 133.392 3.000 -PHF OD1 HFD ODE 68.389 3.000 -PHF OCD HFD ODE 100.421 3.000 -PHF OBD HFD ODE 157.010 3.000 -PHF HFD O02 HFA 120.000 3.000 -PHF HFD O02 HFB 120.000 3.000 -PHF HFD O02 HFC 120.000 3.000 -PHF HFA O02 HFB 120.000 3.000 -PHF HFA O02 HFC 120.000 3.000 -PHF HFB O02 HFC 120.000 3.000 -PHF HFD OD1 HD11 120.000 3.000 -PHF HFD OCD HFC 120.000 3.000 -PHF OCD HFC OC3 82.608 3.000 -PHF OCD HFC OC1 82.393 3.000 -PHF OCD HFC OC2 72.248 3.000 -PHF OCD HFC OBC 94.987 3.000 -PHF OCD HFC O02 63.631 3.000 -PHF OC3 HFC OC1 131.554 3.000 -PHF OC3 HFC OC2 55.089 3.000 -PHF OC1 HFC OC2 76.466 3.000 -PHF OC3 HFC OBC 142.601 3.000 -PHF OC1 HFC OBC 84.492 3.000 -PHF OC2 HFC OBC 158.187 3.000 -PHF OC3 HFC O02 83.612 3.000 -PHF OC1 HFC O02 128.201 3.000 -PHF OC2 HFC O02 122.570 3.000 -PHF OBC HFC O02 62.531 3.000 -PHF HFC OC3 HC31 120.000 3.000 -PHF HFC OC1 HC11 120.000 3.000 -PHF HFC OC2 HC21 120.000 3.000 -PHF HFC OBC HFB 120.000 3.000 -PHF HFD OBD HFB 120.000 3.000 -PHF OBD HFB OAB 93.117 3.000 -PHF OBD HFB OB3 147.657 3.000 -PHF OBD HFB OB2 90.490 3.000 -PHF OBD HFB OB1 62.612 3.000 -PHF OBD HFB O02 72.162 3.000 -PHF OBD HFB OBC 99.491 3.000 -PHF OAB HFB OB3 103.095 3.000 -PHF OAB HFB OB2 176.003 3.000 -PHF OB3 HFB OB2 72.912 3.000 -PHF OAB HFB OB1 87.366 3.000 -PHF OB3 HFB OB1 90.046 3.000 -PHF OB2 HFB OB1 92.773 3.000 -PHF O02 HFB OBC 65.713 3.000 -PHF OAB HFB O02 58.823 3.000 -PHF OB3 HFB O02 140.094 3.000 -PHF OB2 HFB O02 124.136 3.000 -PHF OB1 HFB O02 121.186 3.000 -PHF OAB HFB OBC 115.333 3.000 -PHF OB3 HFB OBC 98.514 3.000 -PHF OB2 HFB OBC 65.663 3.000 -PHF OB1 HFB OBC 152.788 3.000 -PHF HFB OAB HFA 120.000 3.000 -PHF HFB OB3 HB31 120.000 3.000 -PHF HFB OB2 HB21 120.000 3.000 -PHF HFB OB1 HB11 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -PHF var_1 O4 P O1 HFE 172.953 20.000 1 -PHF var_2 P O1 HFE O01 11.365 20.000 1 -PHF var_3 O1 HFE OE3 HE31 88.220 20.000 1 -PHF var_4 O1 HFE OAE HFA 72.066 20.000 1 -PHF var_5 O1 HFE ODE HFD -69.032 20.000 1 -PHF var_6 O1 HFE OE1 HE11 -2.550 20.000 1 -PHF var_7 O1 HFE OE2 HE21 -119.725 20.000 1 -PHF var_8 O1 HFE O01 HFA -57.153 20.000 1 -PHF var_9 HFE O01 HFD O2 -58.950 20.000 1 -PHF var_10 O4 P O3 HFA 176.005 20.000 1 -PHF var_11 P O3 HFA OA1 141.124 20.000 1 -PHF var_12 O3 HFA O01 HFE 53.567 20.000 1 -PHF var_13 O3 HFA O02 HFD 43.774 20.000 1 -PHF var_14 O3 HFA OAE HFE -74.941 20.000 1 -PHF var_15 O3 HFA OAB HFB 122.859 20.000 1 -PHF var_16 O3 HFA OA1 HA11 119.558 20.000 1 -PHF var_17 O4 P O2 HFD 176.327 20.000 1 -PHF var_18 P O2 HFD OBD 134.368 20.000 1 -PHF var_19 O2 HFD ODE HFE 69.453 20.000 1 -PHF var_20 O2 HFD O02 HFA -44.935 20.000 1 -PHF var_21 HFD O02 HFB OBD 5.850 20.000 1 -PHF var_22 HFD O02 HFC OCD -6.368 20.000 1 -PHF var_23 O2 HFD OD1 HD11 -109.117 20.000 1 -PHF var_24 O2 HFD OCD HFC -16.670 20.000 1 -PHF var_25 HFD OCD HFC OBC 66.757 20.000 1 -PHF var_26 OCD HFC OC3 HC31 157.068 20.000 1 -PHF var_27 OCD HFC OC1 HC11 -146.799 20.000 1 -PHF var_28 OCD HFC OC2 HC21 -163.815 20.000 1 -PHF var_29 OCD HFC OBC HFB -42.901 20.000 1 -PHF var_30 O2 HFD OBD HFB -98.246 20.000 1 -PHF var_31 HFD OBD HFB OB1 135.004 20.000 1 -PHF var_32 OBD HFB OBC HFC 52.573 20.000 1 -PHF var_33 OBD HFB OAB HFA -69.924 20.000 1 -PHF var_34 OBD HFB OB3 HB31 153.027 20.000 1 -PHF var_35 OBD HFB OB2 HB21 -164.338 20.000 1 -PHF var_36 OBD HFB OB1 HB11 162.831 20.000 1 +PHF HFA OA1 HA11 109.47 5.0 +PHF HFA O3 P 109.47 5.0 +PHF HFD OD1 HD11 109.47 5.0 +PHF HFD O2 P 109.47 5.0 +PHF HFE OE1 HE11 109.47 5.0 +PHF HFE OE2 HE21 109.47 5.0 +PHF HFE OE3 HE31 109.47 5.0 +PHF HFE O1 P 109.47 5.0 +PHF HFB OB1 HB11 109.47 5.0 +PHF HFB OB2 HB21 109.47 5.0 +PHF HFB OB3 HB31 109.47 5.0 +PHF HFC OC1 HC11 109.47 5.0 +PHF HFC OC2 HC21 109.47 5.0 +PHF HFC OC3 HC31 109.47 5.0 +PHF O1 P O2 109.433 3.00 +PHF O1 P O3 109.433 3.00 +PHF O1 P O4 109.433 3.00 +PHF O2 P O3 109.433 3.00 +PHF O2 P O4 109.433 3.00 +PHF O3 P O4 109.433 3.00 +PHF O01 HFD O2 90.0 5.0 +PHF O01 HFD ODE 71.997 5.0 +PHF O01 HFD OD1 143.999 5.0 +PHF O01 HFD O02 72.003 5.0 +PHF O01 HFD OBD 144.0 5.0 +PHF O01 HFD OCD 90.0 5.0 +PHF O2 HFD ODE 90.0 5.0 +PHF O2 HFD OD1 90.0 5.0 +PHF O2 HFD O02 90.0 5.0 +PHF O2 HFD OBD 90.0 5.0 +PHF O2 HFD OCD 180.0 5.0 +PHF ODE HFD OD1 72.002 5.0 +PHF ODE HFD O02 144.0 5.0 +PHF ODE HFD OBD 144.003 5.0 +PHF ODE HFD OCD 90.0 5.0 +PHF OD1 HFD O02 143.999 5.0 +PHF OD1 HFD OBD 72.002 5.0 +PHF OD1 HFD OCD 90.0 5.0 +PHF O02 HFD OBD 71.997 5.0 +PHF O02 HFD OCD 90.0 5.0 +PHF OBD HFD OCD 90.0 5.0 +PHF O01 HFE O1 90.0 5.0 +PHF O01 HFE ODE 72.002 5.0 +PHF O01 HFE OAE 72.002 5.0 +PHF O01 HFE OE2 143.999 5.0 +PHF O01 HFE OE3 143.999 5.0 +PHF O01 HFE OE1 90.0 5.0 +PHF O1 HFE ODE 90.0 5.0 +PHF O1 HFE OAE 90.0 5.0 +PHF O1 HFE OE2 90.0 5.0 +PHF O1 HFE OE3 90.0 5.0 +PHF O1 HFE OE1 180.0 5.0 +PHF ODE HFE OAE 144.003 5.0 +PHF ODE HFE OE2 71.997 5.0 +PHF ODE HFE OE3 144.0 5.0 +PHF ODE HFE OE1 90.0 5.0 +PHF OAE HFE OE2 144.0 5.0 +PHF OAE HFE OE3 71.997 5.0 +PHF OAE HFE OE1 90.0 5.0 +PHF OE2 HFE OE3 72.003 5.0 +PHF OE2 HFE OE1 90.0 5.0 +PHF OE3 HFE OE1 90.0 5.0 loop_ _chem_comp_chir.comp_id @@ -365,5 +295,21 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PHF chir_01 O01 HFA HFD HFE negativ -PHF chir_02 O02 HFA HFB HFC positiv +PHF chir_1 P O1 O2 O3 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PHF acedrg 290 "dictionary generator" +PHF acedrg_database 12 "data source" +PHF rdkit 2019.09.1 "Chemoinformatics tool" +PHF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PHF servalcat 0.4.62 'optimization tool' diff --git a/p/PHG.cif b/p/PHG.cif index 9cdad0fd30..e4f127d7d1 100644 --- a/p/PHG.cif +++ b/p/PHG.cif @@ -7,30 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PHG PHG 'PHENYLMERCURY ' NON-POLYMER 12 7 . +PHG PHG PHENYLMERCURY NON-POLYMER 11 6 . data_comp_PHG + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PHG HG HG HG 0.000 0.000 0.000 0.000 -PHG C4 C CR6 0.000 -1.465 0.000 1.503 -PHG C3 C CR16 0.000 -1.091 0.000 2.833 -PHG H3 H H 0.000 -0.041 0.000 3.100 -PHG C2 C CR16 0.000 -2.055 0.000 3.823 -PHG H2 H H 0.000 -1.762 0.001 4.865 -PHG C5 C CR16 0.000 -2.805 0.003 1.162 -PHG H5 H H 0.000 -3.098 0.008 0.120 -PHG C6 C CR16 0.000 -3.770 -0.001 2.152 -PHG H6 H H 0.000 -4.819 -0.004 1.885 -PHG C1 C CR16 0.000 -3.395 -0.001 3.482 -PHG H1 H H 0.000 -4.151 -0.002 4.257 +PHG HG HG HG HG 1.00 -4.328 28.615 -16.913 +PHG C1 C1 C CR16 0 -7.804 28.030 -20.161 +PHG C2 C2 C CR16 0 -7.460 29.210 -19.539 +PHG C3 C3 C CR16 0 -6.450 29.221 -18.610 +PHG C4 C4 C CR6 -1 -5.775 28.049 -18.296 +PHG C5 C5 C CR16 0 -6.133 26.868 -18.931 +PHG C6 C6 C CR16 0 -7.143 26.860 -19.859 +PHG H1 H1 H H 0 -8.500 28.023 -20.800 +PHG H2 H2 H H 0 -7.920 30.006 -19.753 +PHG H3 H3 H H 0 -6.221 30.033 -18.190 +PHG H5 H5 H H 0 -5.686 26.062 -18.731 +PHG H6 H6 H H 0 -7.388 26.057 -20.291 loop_ _chem_comp_tree.comp_id @@ -39,40 +41,57 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PHG HG n/a C4 START -PHG C4 HG C5 . -PHG C3 C4 C2 . -PHG H3 C3 . . -PHG C2 C3 H2 . -PHG H2 C2 . . -PHG C5 C4 C6 . -PHG H5 C5 . . -PHG C6 C5 C1 . -PHG H6 C6 . . -PHG C1 C6 H1 . -PHG H1 C1 . END -PHG C1 C2 . ADD +PHG C4 HG C5 . +PHG C3 C4 C2 . +PHG H3 C3 . . +PHG C2 C3 H2 . +PHG H2 C2 . . +PHG C5 C4 C6 . +PHG H5 C5 . . +PHG C6 C5 C1 . +PHG H6 C6 . . +PHG C1 C6 H1 . +PHG H1 C1 . END +PHG C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PHG C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +PHG C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +PHG C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +PHG C4 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +PHG C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +PHG C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +PHG H1 H(C[6a]C[6a]2) +PHG H2 H(C[6a]C[6a]2) +PHG H3 H(C[6a]C[6a]2) +PHG H5 H(C[6a]C[6a]2) +PHG H6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PHG C1 C2 double 1.390 0.020 1.390 0.020 -PHG C1 C6 single 1.390 0.020 1.390 0.020 -PHG H1 C1 single 1.082 0.013 0.975 0.010 -PHG C2 C3 single 1.390 0.020 1.390 0.020 -PHG H2 C2 single 1.082 0.013 0.975 0.010 -PHG C3 C4 double 1.390 0.020 1.390 0.020 -PHG H3 C3 single 1.082 0.013 0.975 0.010 -PHG C5 C4 single 1.390 0.020 1.390 0.020 -PHG C4 HG single 2.295 0.020 2.295 0.020 -PHG C6 C5 double 1.390 0.020 1.390 0.020 -PHG H5 C5 single 1.082 0.013 0.975 0.010 -PHG H6 C6 single 1.082 0.013 0.975 0.010 +PHG C4 HG SING n 2.08 0.03 2.08 0.03 +PHG C1 C2 DOUBLE y 1.376 0.0151 1.376 0.0151 +PHG C1 C6 SINGLE y 1.376 0.0151 1.376 0.0151 +PHG C2 C3 SINGLE y 1.372 0.0133 1.372 0.0133 +PHG C3 C4 DOUBLE y 1.391 0.0200 1.391 0.0200 +PHG C4 C5 SINGLE y 1.391 0.0200 1.391 0.0200 +PHG C5 C6 DOUBLE y 1.372 0.0133 1.372 0.0133 +PHG C1 H1 SINGLE n 1.085 0.0150 0.944 0.0172 +PHG C2 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +PHG C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +PHG C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +PHG C6 H6 SINGLE n 1.085 0.0150 0.944 0.0172 loop_ _chem_comp_angle.comp_id @@ -81,24 +100,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PHG HG C4 C3 120.000 3.000 -PHG HG C4 C5 120.000 3.000 -PHG C3 C4 C5 120.000 3.000 -PHG C4 C3 H3 120.000 3.000 -PHG C4 C3 C2 120.000 3.000 -PHG H3 C3 C2 120.000 3.000 -PHG C3 C2 H2 120.000 3.000 -PHG C3 C2 C1 120.000 3.000 -PHG H2 C2 C1 120.000 3.000 -PHG C4 C5 H5 120.000 3.000 -PHG C4 C5 C6 120.000 3.000 -PHG H5 C5 C6 120.000 3.000 -PHG C5 C6 H6 120.000 3.000 -PHG C5 C6 C1 120.000 3.000 -PHG H6 C6 C1 120.000 3.000 -PHG C6 C1 H1 120.000 3.000 -PHG C6 C1 C2 120.000 3.000 -PHG H1 C1 C2 120.000 3.000 +PHG C2 C1 C6 120.128 1.50 +PHG C2 C1 H1 119.936 1.50 +PHG C6 C1 H1 119.936 1.50 +PHG C1 C2 C3 119.509 1.50 +PHG C1 C2 H2 119.978 1.50 +PHG C3 C2 H2 120.512 1.50 +PHG C2 C3 C4 120.284 1.50 +PHG C2 C3 H3 119.160 1.50 +PHG C4 C3 H3 120.556 1.50 +PHG C3 C4 C5 120.284 3.00 +PHG C4 C5 C6 120.284 1.50 +PHG C4 C5 H5 120.556 1.50 +PHG C6 C5 H5 119.160 1.50 +PHG C1 C6 C5 119.509 1.50 +PHG C1 C6 H6 119.978 1.50 +PHG C5 C6 H6 120.512 1.50 loop_ _chem_comp_tor.comp_id @@ -110,12 +127,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PHG CONST_1 HG C4 C3 C2 180.000 0.000 0 -PHG CONST_2 C4 C3 C2 C1 0.000 0.000 0 -PHG CONST_3 HG C4 C5 C6 180.000 0.000 0 -PHG CONST_4 C4 C5 C6 C1 0.000 0.000 0 -PHG CONST_5 C5 C6 C1 C2 0.000 0.000 0 -PHG CONST_6 C6 C1 C2 C3 0.000 0.000 0 +PHG const_sp2_sp2_1 C6 C1 C2 C3 0.000 0.0 1 +PHG const_sp2_sp2_4 H1 C1 C2 H2 0.000 0.0 1 +PHG const_17 C2 C1 C6 C5 0.000 0.0 1 +PHG const_20 H1 C1 C6 H6 0.000 0.0 1 +PHG const_sp2_sp2_5 C1 C2 C3 C4 0.000 0.0 1 +PHG const_sp2_sp2_8 H2 C2 C3 H3 0.000 0.0 1 +PHG const_sp2_sp2_9 C2 C3 C4 C5 0.000 0.0 1 +PHG const_11 C3 C4 C5 C6 0.000 0.0 1 +PHG const_13 C4 C5 C6 C1 0.000 0.0 1 +PHG const_16 H5 C5 C6 H6 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -124,13 +145,41 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd PHG plan-1 C1 0.020 PHG plan-1 C2 0.020 -PHG plan-1 C6 0.020 -PHG plan-1 H1 0.020 PHG plan-1 C3 0.020 PHG plan-1 C4 0.020 PHG plan-1 C5 0.020 +PHG plan-1 C6 0.020 +PHG plan-1 H1 0.020 PHG plan-1 H2 0.020 PHG plan-1 H3 0.020 -PHG plan-1 HG 0.020 PHG plan-1 H5 0.020 PHG plan-1 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PHG ring-1 C1 YES +PHG ring-1 C2 YES +PHG ring-1 C3 YES +PHG ring-1 C4 YES +PHG ring-1 C5 YES +PHG ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PHG acedrg 290 "dictionary generator" +PHG acedrg_database 12 "data source" +PHG rdkit 2019.09.1 "Chemoinformatics tool" +PHG servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PHG servalcat 0.4.62 'optimization tool' diff --git a/p/PK8.cif b/p/PK8.cif new file mode 100644 index 0000000000..a331411815 --- /dev/null +++ b/p/PK8.cif @@ -0,0 +1,177 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +PK8 PK8 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene NON-POLYMER 12 8 . + +data_comp_PK8 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PK8 ZN2 ZN2 ZN ZN 2.00 9.097 -3.981 20.730 +PK8 C04 C04 C CR6 0 6.896 -4.011 22.738 +PK8 C05 C05 C CR16 0 5.917 -3.719 23.662 +PK8 C06 C06 C CR16 0 4.965 -4.655 23.982 +PK8 C07 C07 C CR16 0 4.998 -5.887 23.371 +PK8 C08 C08 C CR16 0 5.978 -6.161 22.454 +PK8 N09 N09 N NR6 1 6.915 -5.229 22.143 +PK8 O01 O01 O OC -1 7.853 -5.505 21.260 +PK8 S03 S03 S S1 -1 8.056 -2.878 22.343 +PK8 H051 H051 H H 0 5.907 -2.866 24.074 +PK8 H061 H061 H H 0 4.294 -4.452 24.618 +PK8 H071 H071 H H 0 4.355 -6.541 23.577 +PK8 H081 H081 H H 0 6.007 -7.003 22.031 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PK8 C04 C[6](C[6]C[6]H)(N[6]C[6]O)(S){1|C<3>,2|H<1>} +PK8 C05 C[6](C[6]C[6]H)(C[6]N[6]S)(H){1|C<3>,1|H<1>,1|O<1>} +PK8 C06 C[6](C[6]C[6]H)2(H){1|H<1>,1|N<3>,1|S<1>} +PK8 C07 C[6](C[6]C[6]H)(C[6]N[6]H)(H){1|C<3>,1|H<1>,1|O<1>} +PK8 C08 C[6](C[6]C[6]H)(N[6]C[6]O)(H){1|C<3>,1|H<1>,1|S<1>} +PK8 N09 N[6](C[6]C[6]H)(C[6]C[6]S)(O){1|C<3>,2|H<1>} +PK8 O01 O(N[6]C[6]2) +PK8 S03 S(C[6]C[6]N[6]) +PK8 H051 H(C[6]C[6]2) +PK8 H061 H(C[6]C[6]2) +PK8 H071 H(C[6]C[6]2) +PK8 H081 H(C[6]C[6]N[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +PK8 ZN2 O01 SING n 2.0 0.08 2.0 0.08 +PK8 ZN2 S03 SING n 2.34 0.09 2.34 0.09 +PK8 N09 O01 SINGLE n 1.314 0.0137 1.314 0.0137 +PK8 C08 N09 SINGLE y 1.357 0.0100 1.357 0.0100 +PK8 C04 N09 DOUBLE y 1.355 0.0108 1.355 0.0108 +PK8 C04 S03 SINGLE n 1.672 0.0199 1.672 0.0199 +PK8 C07 C08 DOUBLE y 1.369 0.0109 1.369 0.0109 +PK8 C04 C05 SINGLE y 1.379 0.0139 1.379 0.0139 +PK8 C06 C07 SINGLE y 1.376 0.0163 1.376 0.0163 +PK8 C05 C06 DOUBLE y 1.373 0.0105 1.373 0.0105 +PK8 C05 H051 SINGLE n 1.085 0.0150 0.947 0.0100 +PK8 C06 H061 SINGLE n 1.085 0.0150 0.947 0.0100 +PK8 C07 H071 SINGLE n 1.085 0.0150 0.940 0.0161 +PK8 C08 H081 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +PK8 ZN2 O01 N09 109.47 5.0 +PK8 ZN2 S03 C04 109.47 5.0 +PK8 N09 C04 S03 119.636 3.00 +PK8 N09 C04 C05 119.732 1.63 +PK8 S03 C04 C05 120.632 3.00 +PK8 C04 C05 C06 120.461 1.50 +PK8 C04 C05 H051 119.288 1.50 +PK8 C06 C05 H051 120.251 3.00 +PK8 C07 C06 C05 119.456 1.50 +PK8 C07 C06 H061 120.481 1.50 +PK8 C05 C06 H061 120.063 3.00 +PK8 C08 C07 C06 119.413 1.50 +PK8 C08 C07 H071 119.949 1.81 +PK8 C06 C07 H071 120.638 1.50 +PK8 N09 C08 C07 120.350 1.50 +PK8 N09 C08 H081 119.357 1.94 +PK8 C07 C08 H081 120.293 3.00 +PK8 O01 N09 C08 120.385 1.50 +PK8 O01 N09 C04 119.027 1.50 +PK8 C08 N09 C04 120.588 3.00 +PK8 O01 ZN2 S03 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +PK8 const_21 N09 C04 C05 C06 0.000 0.0 1 +PK8 const_24 S03 C04 C05 H051 0.000 0.0 1 +PK8 const_sp2_sp2_1 C05 C04 N09 C08 0.000 0.0 1 +PK8 const_sp2_sp2_4 S03 C04 N09 O01 0.000 0.0 1 +PK8 const_17 C04 C05 C06 C07 0.000 0.0 1 +PK8 const_20 H051 C05 C06 H061 0.000 0.0 1 +PK8 const_13 C05 C06 C07 C08 0.000 0.0 1 +PK8 const_16 H061 C06 C07 H071 0.000 0.0 1 +PK8 const_sp2_sp2_9 C06 C07 C08 N09 0.000 0.0 1 +PK8 const_12 H071 C07 C08 H081 0.000 0.0 1 +PK8 const_sp2_sp2_5 C07 C08 N09 C04 0.000 0.0 1 +PK8 const_sp2_sp2_8 H081 C08 N09 O01 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +PK8 plan-1 C04 0.020 +PK8 plan-1 C05 0.020 +PK8 plan-1 C06 0.020 +PK8 plan-1 C07 0.020 +PK8 plan-1 C08 0.020 +PK8 plan-1 H051 0.020 +PK8 plan-1 H061 0.020 +PK8 plan-1 H071 0.020 +PK8 plan-1 H081 0.020 +PK8 plan-1 N09 0.020 +PK8 plan-1 O01 0.020 +PK8 plan-1 S03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PK8 ring-1 C04 NO +PK8 ring-1 C05 NO +PK8 ring-1 C06 NO +PK8 ring-1 C07 NO +PK8 ring-1 C08 NO +PK8 ring-1 N09 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PK8 acedrg 290 "dictionary generator" +PK8 acedrg_database 12 "data source" +PK8 rdkit 2019.09.1 "Chemoinformatics tool" +PK8 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PK8 servalcat 0.4.62 'optimization tool' diff --git a/p/PMB.cif b/p/PMB.cif index 001216d10f..caef9349ec 100644 --- a/p/PMB.cif +++ b/p/PMB.cif @@ -7,34 +7,36 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PMB PMB 'PARA-MERCURY-BENZENESULFONIC ACID ' NON-POLYMER 16 11 . +PMB PMB "PARA-MERCURY-BENZENESULFONIC ACID" NON-POLYMER 15 10 . data_comp_PMB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PMB HG HG HG 0.000 0.000 0.000 0.000 -PMB C4 C CR6 0.000 -1.926 0.021 0.837 -PMB C3 C CR16 0.000 -3.036 0.028 0.014 -PMB H3 H H 0.000 -2.913 0.022 -1.062 -PMB C2 C CR16 0.000 -4.304 0.042 0.565 -PMB H2 H H 0.000 -5.174 0.047 -0.079 -PMB C5 C CR16 0.000 -2.082 0.030 2.210 -PMB H5 H H 0.000 -1.211 0.022 2.854 -PMB C6 C CR16 0.000 -3.349 0.048 2.761 -PMB H6 H H 0.000 -3.472 0.060 3.837 -PMB C1 C CR6 0.000 -4.460 0.049 1.938 -PMB S1 S ST 0.000 -6.076 0.067 2.641 -PMB O1 O OS 0.000 -6.929 0.595 1.635 -PMB O2 O OS 0.000 -5.923 0.596 3.950 -PMB O3 O OH1 0.000 -6.507 -1.380 2.829 -PMB HO3 H H 0.000 -7.364 -1.549 3.202 +PMB HG HG HG HG 1.00 -5.948 45.563 25.977 +PMB C1 C1 C CR6 0 -6.324 40.796 26.583 +PMB C2 C2 C CR16 0 -5.276 41.488 27.170 +PMB C3 C3 C CR16 0 -5.169 42.854 26.999 +PMB C4 C4 C CR6 -1 -6.107 43.535 26.234 +PMB C5 C5 C CR16 0 -7.154 42.838 25.643 +PMB C6 C6 C CR16 0 -7.260 41.472 25.815 +PMB S1 S1 S S3 0 -6.460 39.036 26.802 +PMB O1 O1 O O 0 -5.943 38.722 28.109 +PMB O2 O2 O O 0 -5.750 38.423 25.710 +PMB O3 O3 O OH1 0 -7.906 38.685 26.743 +PMB H2 H2 H H 0 -4.644 41.028 27.686 +PMB H3 H3 H H 0 -4.454 43.315 27.405 +PMB H5 H5 H H 0 -7.798 43.289 25.121 +PMB H6 H6 H H 0 -7.966 41.002 25.418 +PMB HO3 HO3 H H 0 -8.000 37.871 26.892 loop_ _chem_comp_tree.comp_id @@ -42,49 +44,70 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PMB HG n/a C4 START -PMB C4 HG C5 . -PMB C3 C4 C2 . -PMB H3 C3 . . -PMB C2 C3 H2 . -PMB H2 C2 . . -PMB C5 C4 C6 . -PMB H5 C5 . . -PMB C6 C5 C1 . -PMB H6 C6 . . -PMB C1 C6 S1 . -PMB S1 C1 O3 . -PMB O1 S1 . . -PMB O2 S1 . . -PMB O3 S1 HO3 . -PMB HO3 O3 . END -PMB C1 C2 . ADD +PMB HG n/a C4 START +PMB C4 HG C5 . +PMB C3 C4 C2 . +PMB H3 C3 . . +PMB C2 C3 H2 . +PMB H2 C2 . . +PMB C5 C4 C6 . +PMB H5 C5 . . +PMB C6 C5 C1 . +PMB H6 C6 . . +PMB C1 C6 S1 . +PMB S1 C1 O3 . +PMB O1 S1 . . +PMB O2 S1 . . +PMB O3 S1 HO3 . +PMB HO3 O3 . END +PMB C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PMB C1 C[6a](C[6a]C[6a]H)2(SO3){1|C<2>,2|H<1>} +PMB C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>} +PMB C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,1|H<1>,1|S<4>} +PMB C4 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +PMB C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,1|H<1>,1|S<4>} +PMB C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>} +PMB S1 S(C[6a]C[6a]2)(OH)(O)2 +PMB O1 O(SC[6a]OO) +PMB O2 O(SC[6a]OO) +PMB O3 O(SC[6a]OO)(H) +PMB H2 H(C[6a]C[6a]2) +PMB H3 H(C[6a]C[6a]2) +PMB H5 H(C[6a]C[6a]2) +PMB H6 H(C[6a]C[6a]2) +PMB HO3 H(OS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PMB C1 C2 double 1.390 0.020 1.390 0.020 -PMB C1 C6 single 1.390 0.020 1.390 0.020 -PMB S1 C1 single 1.595 0.020 1.595 0.020 -PMB C2 C3 single 1.390 0.020 1.390 0.020 -PMB H2 C2 single 1.082 0.013 0.975 0.010 -PMB C3 C4 double 1.390 0.020 1.390 0.020 -PMB H3 C3 single 1.082 0.013 0.975 0.010 -PMB C5 C4 single 1.390 0.020 1.390 0.020 -PMB C4 HG single 2.295 0.020 2.295 0.020 -PMB C6 C5 double 1.390 0.020 1.390 0.020 -PMB H5 C5 single 1.082 0.013 0.975 0.010 -PMB H6 C6 single 1.082 0.013 0.975 0.010 -PMB O1 S1 double 1.436 0.020 1.436 0.020 -PMB O2 S1 double 1.436 0.020 1.436 0.020 -PMB O3 S1 single 1.635 0.020 1.635 0.020 -PMB HO3 O3 single 0.970 0.012 0.839 0.014 +PMB C4 HG SING n 2.05 0.2 2.05 0.2 +PMB C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +PMB C1 C6 SINGLE y 1.385 0.0100 1.385 0.0100 +PMB C1 S1 SINGLE n 1.773 0.0160 1.773 0.0160 +PMB C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +PMB C3 C4 DOUBLE y 1.391 0.0200 1.391 0.0200 +PMB C4 C5 SINGLE y 1.391 0.0200 1.391 0.0200 +PMB C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +PMB S1 O1 DOUBLE n 1.440 0.0100 1.440 0.0100 +PMB S1 O2 DOUBLE n 1.440 0.0100 1.440 0.0100 +PMB S1 O3 SINGLE n 1.488 0.0200 1.488 0.0200 +PMB C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +PMB C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +PMB C5 H5 SINGLE n 1.085 0.0150 0.943 0.0200 +PMB C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +PMB O3 HO3 SINGLE n 0.972 0.0180 0.833 0.0149 loop_ _chem_comp_angle.comp_id @@ -93,31 +116,31 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PMB HG C4 C3 120.000 3.000 -PMB HG C4 C5 120.000 3.000 -PMB C3 C4 C5 120.000 3.000 -PMB C4 C3 H3 120.000 3.000 -PMB C4 C3 C2 120.000 3.000 -PMB H3 C3 C2 120.000 3.000 -PMB C3 C2 H2 120.000 3.000 -PMB C3 C2 C1 120.000 3.000 -PMB H2 C2 C1 120.000 3.000 -PMB C4 C5 H5 120.000 3.000 -PMB C4 C5 C6 120.000 3.000 -PMB H5 C5 C6 120.000 3.000 -PMB C5 C6 H6 120.000 3.000 -PMB C5 C6 C1 120.000 3.000 -PMB H6 C6 C1 120.000 3.000 -PMB C6 C1 S1 120.000 3.000 -PMB C6 C1 C2 120.000 3.000 -PMB S1 C1 C2 120.000 3.000 -PMB C1 S1 O1 109.500 3.000 -PMB C1 S1 O2 109.500 3.000 -PMB C1 S1 O3 109.500 3.000 -PMB O1 S1 O2 109.500 3.000 -PMB O1 S1 O3 109.500 3.000 -PMB O2 S1 O3 109.500 3.000 -PMB S1 O3 HO3 120.000 3.000 +PMB HG C4 C3 119.9855 5.0 +PMB HG C4 C5 119.9855 5.0 +PMB C2 C1 C6 120.303 1.50 +PMB C2 C1 S1 119.849 1.50 +PMB C6 C1 S1 119.849 1.50 +PMB C1 C2 C3 119.804 1.50 +PMB C1 C2 H2 119.922 1.50 +PMB C3 C2 H2 120.274 1.50 +PMB C2 C3 C4 120.029 1.50 +PMB C2 C3 H3 119.287 1.50 +PMB C4 C3 H3 120.683 1.50 +PMB C3 C4 C5 120.029 3.00 +PMB C4 C5 C6 120.029 1.50 +PMB C4 C5 H5 120.683 1.50 +PMB C6 C5 H5 119.287 1.50 +PMB C1 C6 C5 119.804 1.50 +PMB C1 C6 H6 119.922 1.50 +PMB C5 C6 H6 120.274 1.50 +PMB C1 S1 O1 106.927 1.50 +PMB C1 S1 O2 106.927 1.50 +PMB C1 S1 O3 106.979 1.59 +PMB O1 S1 O2 114.719 3.00 +PMB O1 S1 O3 110.414 3.00 +PMB O2 S1 O3 110.414 3.00 +PMB S1 O3 HO3 109.388 1.50 loop_ _chem_comp_tor.comp_id @@ -129,14 +152,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PMB CONST_1 HG C4 C3 C2 180.000 0.000 0 -PMB CONST_2 C4 C3 C2 C1 0.000 0.000 0 -PMB CONST_3 HG C4 C5 C6 180.000 0.000 0 -PMB CONST_4 C4 C5 C6 C1 0.000 0.000 0 -PMB CONST_5 C5 C6 C1 S1 180.000 0.000 0 -PMB CONST_6 C6 C1 C2 C3 0.000 0.000 0 -PMB var_1 C6 C1 S1 O3 -90.203 20.000 1 -PMB var_2 C1 S1 O3 HO3 -180.000 20.000 1 +PMB const_0 C6 C1 C2 C3 0.000 0.0 1 +PMB const_1 S1 C1 C2 H2 0.000 0.0 1 +PMB const_2 C2 C1 C6 C5 0.000 0.0 1 +PMB const_3 S1 C1 C6 H6 0.000 0.0 1 +PMB sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 +PMB const_4 C1 C2 C3 C4 0.000 0.0 1 +PMB const_5 H2 C2 C3 H3 0.000 0.0 1 +PMB const_6 C2 C3 C4 C5 0.000 0.0 1 +PMB const_7 C3 C4 C5 C6 0.000 0.0 1 +PMB const_8 C4 C5 C6 C1 0.000 0.0 1 +PMB const_9 H5 C5 C6 H6 0.000 0.0 1 +PMB sp3_sp3_1 HO3 O3 S1 O1 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -146,22 +173,45 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PMB chir_01 S1 C1 O1 O2 positiv +PMB chir_1 S1 O1 O2 O3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PMB plan-1 HG 0.020 PMB plan-1 C1 0.020 PMB plan-1 C2 0.020 -PMB plan-1 C6 0.020 -PMB plan-1 S1 0.020 PMB plan-1 C3 0.020 PMB plan-1 C4 0.020 PMB plan-1 C5 0.020 +PMB plan-1 C6 0.020 PMB plan-1 H2 0.020 PMB plan-1 H3 0.020 -PMB plan-1 HG 0.020 PMB plan-1 H5 0.020 PMB plan-1 H6 0.020 +PMB plan-1 S1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PMB ring-1 C1 YES +PMB ring-1 C2 YES +PMB ring-1 C3 YES +PMB ring-1 C4 YES +PMB ring-1 C5 YES +PMB ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PMB acedrg 292 'dictionary generator' +PMB 'acedrg_database' 12 'data source' +PMB rdkit 2019.09.1 'Chemoinformatics tool' +PMB servalcat 0.4.69 'optimization tool' +PMB metalCoord 0.1.19 'metal coordination analysis' diff --git a/p/PMR.cif b/p/PMR.cif index 95b30a8e04..aa9b755644 100644 --- a/p/PMR.cif +++ b/p/PMR.cif @@ -7,94 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PMR PMR 'Protochlorophyllide ' NON-POLYMER 76 45 . +PMR PMR Protochlorophyllide NON-POLYMER 75 44 . data_comp_PMR + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PMR O2A O OC -0.500 -5.914 -0.589 3.420 -PMR CGA C C 0.000 -5.513 -1.106 2.354 -PMR O1A O OC -0.500 -6.339 -1.532 1.516 -PMR CBA C CH2 0.000 -4.035 -1.218 2.079 -PMR HBA H H 0.000 -3.565 -1.820 2.859 -PMR HBAA H H 0.000 -3.590 -0.221 2.073 -PMR CAA C CH2 0.000 -3.818 -1.883 0.719 -PMR HAA H H 0.000 -4.290 -1.280 -0.060 -PMR HAAA H H 0.000 -4.265 -2.879 0.727 -PMR C2A C CR5 0.000 -2.341 -1.995 0.444 -PMR C3A C CR5 0.000 -1.535 -3.087 0.696 -PMR CMA C CH3 0.000 -1.944 -4.395 1.323 -PMR HMAB H H 0.000 -2.323 -4.217 2.296 -PMR HMAA H H 0.000 -2.694 -4.852 0.731 -PMR HMA H H 0.000 -1.103 -5.036 1.383 -PMR C4A C CR5 0.000 -0.210 -2.713 0.231 -PMR CHB C C1 0.000 0.900 -3.368 -0.334 -PMR HHB H H 0.000 0.812 -4.438 -0.416 -PMR NA N NT 1.000 -0.258 -1.369 0.263 -PMR MG MG MG 0.000 1.189 -0.195 -0.044 -PMR C1A C CR5 0.000 -1.476 -0.963 -0.143 -PMR CHA C CR5 0.000 -1.650 0.138 -1.026 -PMR CBD C CH1 0.000 -2.868 0.581 -1.835 -PMR HBD H H 0.000 -3.144 -0.200 -2.557 -PMR CGD C C 0.000 -4.026 0.862 -0.912 -PMR O2D O O2 -0.500 -5.116 1.260 -1.379 -PMR C2O C CH3 0.000 -6.266 1.540 -0.464 -PMR H2OB H H 0.000 -6.011 2.309 0.227 -PMR H2OA H H 0.000 -7.116 1.854 -1.023 -PMR H2O H H 0.000 -6.525 0.664 0.084 -PMR O1D O O -0.500 -3.897 0.697 0.321 -PMR CAD C CR5 0.000 -2.469 1.857 -2.574 -PMR OAD O O 0.000 -3.131 2.446 -3.403 -PMR C3D C CR55 0.000 -1.138 2.237 -2.096 -PMR C2D C CR5 0.000 -0.085 3.148 -1.878 -PMR CMD C CH3 0.000 0.045 4.495 -2.540 -PMR HMDB H H 0.000 -0.919 4.879 -2.751 -PMR HMDA H H 0.000 0.555 5.159 -1.892 -PMR HMD H H 0.000 0.590 4.394 -3.442 -PMR C4D C CR55 0.000 -0.742 1.082 -1.421 -PMR ND N NT 0.000 0.514 1.276 -1.056 -PMR C1D C CR5 0.000 0.816 2.617 -0.962 -PMR CHD C C1 0.000 1.722 2.978 0.036 -PMR HHD H H 0.000 2.008 4.016 0.049 -PMR C4C C CR5 0.000 2.319 2.169 1.036 -PMR NC N NT 1.000 2.341 0.816 1.047 -PMR C3C C CR5 0.000 3.224 2.523 2.129 -PMR CAC C CH2 0.000 3.296 3.843 2.854 -PMR HAC H H 0.000 3.710 3.687 3.853 -PMR HACA H H 0.000 2.293 4.266 2.939 -PMR CBC C CH3 0.000 4.193 4.805 2.073 -PMR HBCB H H 0.000 4.246 5.735 2.580 -PMR HBCA H H 0.000 5.167 4.396 1.989 -PMR HBC H H 0.000 3.793 4.958 1.103 -PMR C2C C CR5 0.000 4.000 1.406 2.361 -PMR CMC C CH3 0.000 5.047 1.225 3.429 -PMR HMCB H H 0.000 4.792 1.807 4.276 -PMR HMCA H H 0.000 5.097 0.204 3.705 -PMR HMC H H 0.000 5.988 1.537 3.057 -PMR C1C C CR5 0.000 3.588 0.437 1.351 -PMR CHC C C1 0.000 4.296 -0.561 0.636 -PMR HHC H H 0.000 5.329 -0.702 0.908 -PMR C4B C CR5 0.000 3.804 -1.382 -0.382 -PMR C3B C CR5 0.000 4.316 -2.427 -1.171 -PMR CAB C C1 0.000 5.698 -2.556 -1.666 -PMR HAB H H 0.000 5.978 -3.405 -2.267 -PMR CBB C C2 0.000 6.599 -1.624 -1.371 -PMR HBBA H H 0.000 7.612 -1.715 -1.732 -PMR HBB H H 0.000 6.321 -0.772 -0.770 -PMR NB N NT 0.000 2.455 -1.495 -0.613 -PMR C1B C CR5 0.000 2.105 -2.826 -0.806 -PMR C2B C CR5 0.000 3.255 -3.330 -1.399 -PMR CMB C CH3 0.000 3.354 -4.627 -2.160 -PMR HMBB H H 0.000 3.089 -5.431 -1.524 -PMR HMBA H H 0.000 2.696 -4.601 -2.989 -PMR HMB H H 0.000 4.347 -4.761 -2.502 +PMR MG MG MG MG 2.00 51.402 48.074 111.321 +PMR CBB CBB C C2 0 57.527 49.046 112.893 +PMR CAB CAB C C1 0 56.579 49.911 112.628 +PMR C3B C3B C CR5 0 55.105 49.759 112.553 +PMR C2B C2B C CR5 0 54.187 50.759 112.953 +PMR CMB CMB C CH3 0 54.564 52.131 113.443 +PMR C1B C1B C CR5 0 52.903 50.252 112.776 +PMR CHB CHB C C1 0 51.673 50.873 113.053 +PMR NB NB N NRD5 -1 52.985 48.978 112.328 +PMR C4B C4B C CR5 0 54.330 48.647 112.227 +PMR CHC CHC C C1 0 54.742 47.388 111.725 +PMR C1C C1C C CR5 0 54.055 46.433 110.951 +PMR NC NC N NRD5 0 52.712 46.475 110.734 +PMR C2C C2C C CR5 0 54.588 45.357 110.276 +PMR CMC CMC C CH3 0 56.037 44.943 110.236 +PMR C3C C3C C CR5 0 53.559 44.720 109.636 +PMR CAC CAC C CH2 0 53.656 43.484 108.778 +PMR CBC CBC C CH3 0 53.405 42.202 109.561 +PMR C4C C4C C CR5 0 52.404 45.423 109.916 +PMR CHD CHD C C1 0 51.089 45.123 109.500 +PMR C1D C1D C CR5 0 49.907 45.621 110.048 +PMR C2D C2D C CR5 0 48.574 45.206 109.846 +PMR CMD CMD C CH3 0 48.041 44.127 108.961 +PMR ND ND N NRD5 -1 49.937 46.658 110.970 +PMR C4D C4D C CR55 0 48.692 46.896 111.320 +PMR C3D C3D C CR55 0 47.798 46.047 110.667 +PMR CAD CAD C CR5 0 46.432 46.364 111.100 +PMR OAD OAD O O 0 45.364 45.863 110.777 +PMR CBD CBD C CH1 0 46.541 47.518 112.114 +PMR CGD CGD C C 0 45.694 48.701 111.645 +PMR O1D O1D O O 0 44.789 49.160 112.290 +PMR O2D O2D O O 0 46.059 49.129 110.422 +PMR C2O C2O C CH3 0 45.826 50.523 110.086 +PMR CHA CHA C CR5 0 48.014 47.827 112.192 +PMR C1A C1A C CR5 0 48.735 48.875 112.916 +PMR NA NA N NRD5 0 49.985 49.257 112.449 +PMR C4A C4A C CR5 0 50.421 50.270 113.234 +PMR C3A C3A C CR5 0 49.536 50.488 114.261 +PMR CMA CMA C CH3 0 49.662 51.477 115.392 +PMR C2A C2A C CR5 0 48.440 49.629 114.076 +PMR CAA CAA C CH2 0 47.223 49.533 114.958 +PMR CBA CBA C CH2 0 47.356 48.540 116.110 +PMR CGA CGA C C 0 47.579 47.089 115.692 +PMR O1A O1A O O 0 46.577 46.354 115.567 +PMR O2A O2A O OC -1 48.753 46.711 115.497 +PMR HBB HBB H H 0 58.426 49.328 112.914 +PMR HBBA HBBA H H 0 57.314 48.142 113.052 +PMR HAB HAB H H 0 56.905 50.794 112.559 +PMR HMB HMB H H 0 53.813 52.737 113.355 +PMR HMBA HMBA H H 0 55.304 52.477 112.918 +PMR HMBB HMBB H H 0 54.829 52.082 114.376 +PMR HHB HHB H H 0 51.721 51.778 113.325 +PMR HHC HHC H H 0 55.660 47.210 111.854 +PMR HMC HMC H H 0 56.107 43.978 110.161 +PMR HMCA HMCA H H 0 56.486 45.221 111.049 +PMR HMCB HMCB H H 0 56.472 45.356 109.472 +PMR HAC HAC H H 0 54.548 43.435 108.364 +PMR HACA HACA H H 0 52.999 43.543 108.048 +PMR HBC HBC H H 0 53.484 41.435 108.965 +PMR HBCA HBCA H H 0 52.508 42.223 109.943 +PMR HBCB HBCB H H 0 54.060 42.124 110.279 +PMR HHD HHD H H 0 50.981 44.459 108.834 +PMR HMD HMD H H 0 47.221 43.770 109.342 +PMR HMDA HMDA H H 0 48.698 43.415 108.884 +PMR HMDB HMDB H H 0 47.856 44.492 108.079 +PMR HBD HBD H H 0 46.223 47.243 113.006 +PMR H2O H2O H H 0 44.871 50.697 110.075 +PMR H2OA H2OA H H 0 46.198 50.708 109.208 +PMR H2OB H2OB H H 0 46.254 51.092 110.746 +PMR HMA HMA H H 0 48.827 51.958 115.504 +PMR HMAA HMAA H H 0 50.367 52.115 115.203 +PMR HMAB HMAB H H 0 49.871 51.004 116.214 +PMR HAA HAA H H 0 46.449 49.276 114.416 +PMR HAAA HAAA H H 0 47.011 50.417 115.328 +PMR HBA HBA H H 0 46.540 48.584 116.660 +PMR HBAA HBAA H H 0 48.110 48.819 116.680 loop_ _chem_comp_tree.comp_id @@ -102,185 +104,266 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PMR O2A n/a CGA START -PMR CGA O2A CBA . -PMR O1A CGA . . -PMR CBA CGA CAA . -PMR HBA CBA . . -PMR HBAA CBA . . -PMR CAA CBA C2A . -PMR HAA CAA . . -PMR HAAA CAA . . -PMR C2A CAA C1A . -PMR C3A C2A C4A . -PMR CMA C3A HMA . -PMR HMAB CMA . . -PMR HMAA CMA . . -PMR HMA CMA . . -PMR C4A C3A NA . -PMR CHB C4A HHB . -PMR HHB CHB . . -PMR NA C4A MG . -PMR MG NA . . -PMR C1A C2A CHA . -PMR CHA C1A C4D . -PMR CBD CHA CAD . -PMR HBD CBD . . -PMR CGD CBD O1D . -PMR O2D CGD C2O . -PMR C2O O2D H2O . -PMR H2OB C2O . . -PMR H2OA C2O . . -PMR H2O C2O . . -PMR O1D CGD . . -PMR CAD CBD C3D . -PMR OAD CAD . . -PMR C3D CAD C2D . -PMR C2D C3D CMD . -PMR CMD C2D HMD . -PMR HMDB CMD . . -PMR HMDA CMD . . -PMR HMD CMD . . -PMR C4D CHA ND . -PMR ND C4D C1D . -PMR C1D ND CHD . -PMR CHD C1D C4C . -PMR HHD CHD . . -PMR C4C CHD C3C . -PMR NC C4C . . -PMR C3C C4C C2C . -PMR CAC C3C CBC . -PMR HAC CAC . . -PMR HACA CAC . . -PMR CBC CAC HBC . -PMR HBCB CBC . . -PMR HBCA CBC . . -PMR HBC CBC . . -PMR C2C C3C C1C . -PMR CMC C2C HMC . -PMR HMCB CMC . . -PMR HMCA CMC . . -PMR HMC CMC . . -PMR C1C C2C CHC . -PMR CHC C1C C4B . -PMR HHC CHC . . -PMR C4B CHC NB . -PMR C3B C4B CAB . -PMR CAB C3B CBB . -PMR HAB CAB . . -PMR CBB CAB HBB . -PMR HBBA CBB . . -PMR HBB CBB . . -PMR NB C4B C1B . -PMR C1B NB C2B . -PMR C2B C1B CMB . -PMR CMB C2B HMB . -PMR HMBB CMB . . -PMR HMBA CMB . . -PMR HMB CMB . END -PMR MG NB . ADD -PMR MG NC . ADD -PMR MG ND . ADD -PMR C3B C2B . ADD -PMR C1B CHB . ADD -PMR C1C NC . ADD -PMR C1D C2D . ADD -PMR C4D C3D . ADD -PMR C1A NA . ADD +PMR O2A n/a CGA START +PMR CGA O2A CBA . +PMR O1A CGA . . +PMR CBA CGA CAA . +PMR HBA CBA . . +PMR HBAA CBA . . +PMR CAA CBA C2A . +PMR HAA CAA . . +PMR HAAA CAA . . +PMR C2A CAA C1A . +PMR C3A C2A C4A . +PMR CMA C3A HMA . +PMR HMAB CMA . . +PMR HMAA CMA . . +PMR HMA CMA . . +PMR C4A C3A NA . +PMR CHB C4A HHB . +PMR HHB CHB . . +PMR NA C4A MG . +PMR MG NA . . +PMR C1A C2A CHA . +PMR CHA C1A C4D . +PMR CBD CHA CAD . +PMR HBD CBD . . +PMR CGD CBD O1D . +PMR O2D CGD C2O . +PMR C2O O2D H2O . +PMR H2OB C2O . . +PMR H2OA C2O . . +PMR H2O C2O . . +PMR O1D CGD . . +PMR CAD CBD C3D . +PMR OAD CAD . . +PMR C3D CAD C2D . +PMR C2D C3D CMD . +PMR CMD C2D HMD . +PMR HMDB CMD . . +PMR HMDA CMD . . +PMR HMD CMD . . +PMR C4D CHA ND . +PMR ND C4D C1D . +PMR C1D ND CHD . +PMR CHD C1D C4C . +PMR HHD CHD . . +PMR C4C CHD C3C . +PMR NC C4C . . +PMR C3C C4C C2C . +PMR CAC C3C CBC . +PMR HAC CAC . . +PMR HACA CAC . . +PMR CBC CAC HBC . +PMR HBCB CBC . . +PMR HBCA CBC . . +PMR HBC CBC . . +PMR C2C C3C C1C . +PMR CMC C2C HMC . +PMR HMCB CMC . . +PMR HMCA CMC . . +PMR HMC CMC . . +PMR C1C C2C CHC . +PMR CHC C1C C4B . +PMR HHC CHC . . +PMR C4B CHC NB . +PMR C3B C4B CAB . +PMR CAB C3B CBB . +PMR HAB CAB . . +PMR CBB CAB HBB . +PMR HBBA CBB . . +PMR HBB CBB . . +PMR NB C4B C1B . +PMR C1B NB C2B . +PMR C2B C1B CMB . +PMR CMB C2B HMB . +PMR HMBB CMB . . +PMR HMBA CMB . . +PMR HMB CMB . END +PMR MG NB . ADD +PMR MG NC . ADD +PMR MG ND . ADD +PMR C3B C2B . ADD +PMR C1B CHB . ADD +PMR C1C NC . ADD +PMR C1D C2D . ADD +PMR C4D C3D . ADD +PMR C1A NA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PMR CBB C(CC[5a]H)(H)2 +PMR CAB C(C[5a]C[5a]2)(CHH)(H) +PMR C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +PMR C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PMR CMB C(C[5a]C[5a]2)(H)3 +PMR C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +PMR CHB C(C[5a]C[5a]N[5a])2(H) +PMR NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +PMR C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PMR CHC C(C[5a]C[5a]N[5a])2(H) +PMR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PMR NC N[5a](C[5a]C[5a]C)2{2|C<4>} +PMR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PMR CMC C(C[5a]C[5a]2)(H)3 +PMR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PMR CAC C(C[5a]C[5a]2)(CH3)(H)2 +PMR CBC C(CC[5a]HH)(H)3 +PMR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PMR CHD C(C[5a]C[5a]N[5a])2(H) +PMR C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +PMR C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +PMR CMD C(C[5a]C[5,5a]C[5a])(H)3 +PMR ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +PMR C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +PMR C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +PMR CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +PMR OAD O(C[5]C[5,5a]C[5]) +PMR CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +PMR CGD C(C[5]C[5]2H)(OC)(O) +PMR O1D O(CC[5]O) +PMR O2D O(CC[5]O)(CH3) +PMR C2O C(OC)(H)3 +PMR CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +PMR C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +PMR NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +PMR C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PMR C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PMR CMA C(C[5a]C[5a]2)(H)3 +PMR C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +PMR CAA C(C[5a]C[5a]2)(CCHH)(H)2 +PMR CBA C(CC[5a]HH)(COO)(H)2 +PMR CGA C(CCHH)(O)2 +PMR O1A O(CCO) +PMR O2A O(CCO) +PMR HBB H(CCH) +PMR HBBA H(CCH) +PMR HAB H(CC[5a]C) +PMR HMB H(CC[5a]HH) +PMR HMBA H(CC[5a]HH) +PMR HMBB H(CC[5a]HH) +PMR HHB H(CC[5a]2) +PMR HHC H(CC[5a]2) +PMR HMC H(CC[5a]HH) +PMR HMCA H(CC[5a]HH) +PMR HMCB H(CC[5a]HH) +PMR HAC H(CC[5a]CH) +PMR HACA H(CC[5a]CH) +PMR HBC H(CCHH) +PMR HBCA H(CCHH) +PMR HBCB H(CCHH) +PMR HHD H(CC[5a]2) +PMR HMD H(CC[5a]HH) +PMR HMDA H(CC[5a]HH) +PMR HMDB H(CC[5a]HH) +PMR HBD H(C[5]C[5]2C) +PMR H2O H(CHHO) +PMR H2OA H(CHHO) +PMR H2OB H(CHHO) +PMR HMA H(CC[5a]HH) +PMR HMAA H(CC[5a]HH) +PMR HMAB H(CC[5a]HH) +PMR HAA H(CC[5a]CH) +PMR HAAA H(CC[5a]CH) +PMR HBA H(CCCH) +PMR HBAA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PMR MG NB single 2.045 0.020 2.045 0.020 -PMR MG NC single 2.045 0.020 2.045 0.020 -PMR MG ND single 2.045 0.020 2.045 0.020 -PMR MG NA single 2.045 0.020 2.045 0.020 -PMR CBB CAB double 1.320 0.020 1.320 0.020 -PMR CAB C3B single 1.483 0.020 1.483 0.020 -PMR C3B C2B double 1.490 0.020 1.490 0.020 -PMR C3B C4B single 1.490 0.020 1.490 0.020 -PMR CMB C2B single 1.506 0.020 1.506 0.020 -PMR C2B C1B single 1.490 0.020 1.490 0.020 -PMR C1B CHB double 1.483 0.020 1.483 0.020 -PMR C1B NB single 1.455 0.020 1.455 0.020 -PMR CHB C4A single 1.483 0.020 1.483 0.020 -PMR NB C4B single 1.455 0.020 1.455 0.020 -PMR C4B CHC double 1.483 0.020 1.483 0.020 -PMR CHC C1C single 1.483 0.020 1.483 0.020 -PMR C1C NC double 1.455 0.020 1.455 0.020 -PMR C1C C2C single 1.490 0.020 1.490 0.020 -PMR NC C4C single 1.455 0.020 1.455 0.020 -PMR CMC C2C single 1.506 0.020 1.506 0.020 -PMR C2C C3C double 1.490 0.020 1.490 0.020 -PMR CAC C3C single 1.510 0.020 1.510 0.020 -PMR C3C C4C single 1.490 0.020 1.490 0.020 -PMR CBC CAC single 1.513 0.020 1.513 0.020 -PMR C4C CHD double 1.483 0.020 1.483 0.020 -PMR CHD C1D single 1.483 0.020 1.483 0.020 -PMR C1D C2D double 1.490 0.020 1.490 0.020 -PMR C1D ND single 1.455 0.020 1.455 0.020 -PMR CMD C2D single 1.506 0.020 1.506 0.020 -PMR C2D C3D single 1.490 0.020 1.490 0.020 -PMR ND C4D single 1.405 0.020 1.405 0.020 -PMR C4D C3D double 1.390 0.020 1.390 0.020 -PMR C4D CHA single 1.490 0.020 1.490 0.020 -PMR C3D CAD single 1.490 0.020 1.490 0.020 -PMR OAD CAD double 1.285 0.020 1.285 0.020 -PMR CAD CBD single 1.480 0.020 1.480 0.020 -PMR CGD CBD single 1.500 0.020 1.500 0.020 -PMR CBD CHA single 1.480 0.020 1.480 0.020 -PMR O1D CGD deloc 1.220 0.020 1.220 0.020 -PMR O2D CGD deloc 1.454 0.020 1.454 0.020 -PMR C2O O2D single 1.426 0.020 1.426 0.020 -PMR CHA C1A double 1.490 0.020 1.490 0.020 -PMR C1A NA single 1.455 0.020 1.455 0.020 -PMR C1A C2A single 1.490 0.020 1.490 0.020 -PMR NA C4A double 1.455 0.020 1.455 0.020 -PMR C4A C3A single 1.490 0.020 1.490 0.020 -PMR CMA C3A single 1.506 0.020 1.506 0.020 -PMR C3A C2A double 1.490 0.020 1.490 0.020 -PMR C2A CAA single 1.510 0.020 1.510 0.020 -PMR CAA CBA single 1.524 0.020 1.524 0.020 -PMR CBA CGA single 1.510 0.020 1.510 0.020 -PMR O1A CGA deloc 1.250 0.020 1.250 0.020 -PMR CGA O2A deloc 1.250 0.020 1.250 0.020 -PMR HBB CBB single 1.082 0.013 0.975 0.010 -PMR HBBA CBB single 1.082 0.013 0.975 0.010 -PMR HAB CAB single 1.082 0.013 0.975 0.010 -PMR HMB CMB single 1.089 0.010 0.989 0.005 -PMR HMBA CMB single 1.089 0.010 0.989 0.005 -PMR HMBB CMB single 1.089 0.010 0.989 0.005 -PMR HHB CHB single 1.082 0.013 0.975 0.010 -PMR HHC CHC single 1.082 0.013 0.975 0.010 -PMR HMC CMC single 1.089 0.010 0.989 0.005 -PMR HMCA CMC single 1.089 0.010 0.989 0.005 -PMR HMCB CMC single 1.089 0.010 0.989 0.005 -PMR HAC CAC single 1.089 0.010 0.989 0.005 -PMR HACA CAC single 1.089 0.010 0.989 0.005 -PMR HBC CBC single 1.089 0.010 0.989 0.005 -PMR HBCA CBC single 1.089 0.010 0.989 0.005 -PMR HBCB CBC single 1.089 0.010 0.989 0.005 -PMR HHD CHD single 1.082 0.013 0.975 0.010 -PMR HMD CMD single 1.089 0.010 0.989 0.005 -PMR HMDA CMD single 1.089 0.010 0.989 0.005 -PMR HMDB CMD single 1.089 0.010 0.989 0.005 -PMR HBD CBD single 1.089 0.010 0.989 0.005 -PMR H2O C2O single 1.089 0.010 0.989 0.005 -PMR H2OA C2O single 1.089 0.010 0.989 0.005 -PMR H2OB C2O single 1.089 0.010 0.989 0.005 -PMR HMA CMA single 1.089 0.010 0.989 0.005 -PMR HMAA CMA single 1.089 0.010 0.989 0.005 -PMR HMAB CMA single 1.089 0.010 0.989 0.005 -PMR HAA CAA single 1.089 0.010 0.989 0.005 -PMR HAAA CAA single 1.089 0.010 0.989 0.005 -PMR HBA CBA single 1.089 0.010 0.989 0.005 -PMR HBAA CBA single 1.089 0.010 0.989 0.005 +PMR MG NB SING n 2.09 0.04 2.09 0.04 +PMR MG NC SING n 2.09 0.04 2.09 0.04 +PMR MG ND SING n 2.09 0.04 2.09 0.04 +PMR MG NA SING n 2.09 0.04 2.09 0.04 +PMR CBB CAB DOUBLE n 1.306 0.0200 1.306 0.0200 +PMR CAB C3B SINGLE n 1.456 0.0200 1.456 0.0200 +PMR C3B C2B DOUBLE y 1.401 0.0200 1.401 0.0200 +PMR C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +PMR C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +PMR C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 +PMR C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +PMR C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +PMR CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +PMR NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +PMR C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +PMR CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +PMR C1C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +PMR C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +PMR NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +PMR C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +PMR C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +PMR C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +PMR C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +PMR CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +PMR C4C CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +PMR CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +PMR C1D C2D DOUBLE y 1.403 0.0200 1.403 0.0200 +PMR C1D ND SINGLE y 1.388 0.0200 1.388 0.0200 +PMR C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +PMR C2D C3D SINGLE y 1.421 0.0200 1.421 0.0200 +PMR ND C4D SINGLE y 1.322 0.0200 1.322 0.0200 +PMR C4D C3D DOUBLE y 1.408 0.0200 1.408 0.0200 +PMR C4D CHA SINGLE n 1.462 0.0200 1.462 0.0200 +PMR C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +PMR CAD OAD DOUBLE n 1.223 0.0100 1.223 0.0100 +PMR CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +PMR CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +PMR CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +PMR CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +PMR CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +PMR O2D C2O SINGLE n 1.449 0.0100 1.449 0.0100 +PMR CHA C1A DOUBLE n 1.456 0.0115 1.456 0.0115 +PMR C1A NA SINGLE y 1.385 0.0100 1.385 0.0100 +PMR C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +PMR NA C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +PMR C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +PMR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +PMR C3A C2A DOUBLE y 1.398 0.0134 1.398 0.0134 +PMR C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +PMR CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +PMR CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +PMR CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +PMR CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +PMR CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +PMR CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +PMR CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +PMR CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +PMR CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +PMR CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CAC HAC SINGLE n 1.092 0.0100 0.985 0.0107 +PMR CAC HACA SINGLE n 1.092 0.0100 0.985 0.0107 +PMR CBC HBC SINGLE n 1.092 0.0100 0.975 0.0134 +PMR CBC HBCA SINGLE n 1.092 0.0100 0.975 0.0134 +PMR CBC HBCB SINGLE n 1.092 0.0100 0.975 0.0134 +PMR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +PMR CMD HMD SINGLE n 1.092 0.0100 0.972 0.0113 +PMR CMD HMDA SINGLE n 1.092 0.0100 0.972 0.0113 +PMR CMD HMDB SINGLE n 1.092 0.0100 0.972 0.0113 +PMR CBD HBD SINGLE n 1.092 0.0100 0.986 0.0145 +PMR C2O H2O SINGLE n 1.092 0.0100 0.971 0.0163 +PMR C2O H2OA SINGLE n 1.092 0.0100 0.971 0.0163 +PMR C2O H2OB SINGLE n 1.092 0.0100 0.971 0.0163 +PMR CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +PMR CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +PMR CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +PMR CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +PMR CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -289,160 +372,152 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PMR O2A CGA O1A 123.000 3.000 -PMR O2A CGA CBA 118.500 3.000 -PMR O1A CGA CBA 118.500 3.000 -PMR CGA CBA HBA 109.470 3.000 -PMR CGA CBA HBAA 109.470 3.000 -PMR CGA CBA CAA 109.470 3.000 -PMR HBA CBA HBAA 107.900 3.000 -PMR HBA CBA CAA 109.470 3.000 -PMR HBAA CBA CAA 109.470 3.000 -PMR CBA CAA HAA 109.470 3.000 -PMR CBA CAA HAAA 109.470 3.000 -PMR CBA CAA C2A 109.470 3.000 -PMR HAA CAA HAAA 107.900 3.000 -PMR HAA CAA C2A 109.470 3.000 -PMR HAAA CAA C2A 109.470 3.000 -PMR CAA C2A C3A 126.000 3.000 -PMR CAA C2A C1A 126.000 3.000 -PMR C3A C2A C1A 108.000 3.000 -PMR C2A C3A CMA 126.000 3.000 -PMR C2A C3A C4A 108.000 3.000 -PMR CMA C3A C4A 126.000 3.000 -PMR C3A CMA HMAB 109.470 3.000 -PMR C3A CMA HMAA 109.470 3.000 -PMR C3A CMA HMA 109.470 3.000 -PMR HMAB CMA HMAA 109.470 3.000 -PMR HMAB CMA HMA 109.470 3.000 -PMR HMAA CMA HMA 109.470 3.000 -PMR C3A C4A CHB 117.000 3.000 -PMR C3A C4A NA 108.000 3.000 -PMR CHB C4A NA 108.000 3.000 -PMR C4A CHB HHB 120.000 3.000 -PMR C4A CHB C1B 120.000 3.000 -PMR HHB CHB C1B 120.000 3.000 -PMR C4A NA MG 109.500 3.000 -PMR C4A NA C1A 109.500 3.000 -PMR MG NA C1A 109.500 3.000 -PMR NA MG NB 90.000 3.000 -PMR NA MG NC 90.000 3.000 -PMR NA MG ND 90.000 3.000 -PMR NB MG NC 90.000 3.000 -PMR NB MG ND 90.000 3.000 -PMR NC MG ND 90.000 3.000 -PMR C2A C1A CHA 108.000 3.000 -PMR C2A C1A NA 108.000 3.000 -PMR CHA C1A NA 108.000 3.000 -PMR C1A CHA CBD 126.000 3.000 -PMR C1A CHA C4D 108.000 3.000 -PMR CBD CHA C4D 108.000 3.000 -PMR CHA CBD HBD 109.470 3.000 -PMR CHA CBD CGD 109.500 3.000 -PMR CHA CBD CAD 109.500 3.000 -PMR HBD CBD CGD 108.810 3.000 -PMR HBD CBD CAD 109.470 3.000 -PMR CGD CBD CAD 109.500 3.000 -PMR CBD CGD O2D 120.000 3.000 -PMR CBD CGD O1D 120.500 3.000 -PMR O2D CGD O1D 119.000 3.000 -PMR CGD O2D C2O 120.000 3.000 -PMR O2D C2O H2OB 109.470 3.000 -PMR O2D C2O H2OA 109.470 3.000 -PMR O2D C2O H2O 109.470 3.000 -PMR H2OB C2O H2OA 109.470 3.000 -PMR H2OB C2O H2O 109.470 3.000 -PMR H2OA C2O H2O 109.470 3.000 -PMR CBD CAD OAD 108.000 3.000 -PMR CBD CAD C3D 108.000 3.000 -PMR OAD CAD C3D 108.000 3.000 -PMR CAD C3D C2D 108.000 3.000 -PMR CAD C3D C4D 108.000 3.000 -PMR C2D C3D C4D 108.000 3.000 -PMR C3D C2D CMD 108.000 3.000 -PMR C3D C2D C1D 108.000 3.000 -PMR CMD C2D C1D 126.000 3.000 -PMR C2D CMD HMDB 109.470 3.000 -PMR C2D CMD HMDA 109.470 3.000 -PMR C2D CMD HMD 109.470 3.000 -PMR HMDB CMD HMDA 109.470 3.000 -PMR HMDB CMD HMD 109.470 3.000 -PMR HMDA CMD HMD 109.470 3.000 -PMR CHA C4D ND 108.000 3.000 -PMR CHA C4D C3D 108.000 3.000 -PMR ND C4D C3D 108.000 3.000 -PMR C4D ND C1D 109.500 3.000 -PMR C4D ND MG 109.500 3.000 -PMR C1D ND MG 109.500 3.000 -PMR ND C1D CHD 108.000 3.000 -PMR ND C1D C2D 108.000 3.000 -PMR CHD C1D C2D 117.000 3.000 -PMR C1D CHD HHD 120.000 3.000 -PMR C1D CHD C4C 120.000 3.000 -PMR HHD CHD C4C 120.000 3.000 -PMR CHD C4C NC 108.000 3.000 -PMR CHD C4C C3C 117.000 3.000 -PMR NC C4C C3C 108.000 3.000 -PMR C4C NC MG 109.500 3.000 -PMR C4C NC C1C 109.500 3.000 -PMR MG NC C1C 109.500 3.000 -PMR C4C C3C CAC 126.000 3.000 -PMR C4C C3C C2C 108.000 3.000 -PMR CAC C3C C2C 126.000 3.000 -PMR C3C CAC HAC 109.470 3.000 -PMR C3C CAC HACA 109.470 3.000 -PMR C3C CAC CBC 109.470 3.000 -PMR HAC CAC HACA 107.900 3.000 -PMR HAC CAC CBC 109.470 3.000 -PMR HACA CAC CBC 109.470 3.000 -PMR CAC CBC HBCB 109.470 3.000 -PMR CAC CBC HBCA 109.470 3.000 -PMR CAC CBC HBC 109.470 3.000 -PMR HBCB CBC HBCA 109.470 3.000 -PMR HBCB CBC HBC 109.470 3.000 -PMR HBCA CBC HBC 109.470 3.000 -PMR C3C C2C CMC 126.000 3.000 -PMR C3C C2C C1C 108.000 3.000 -PMR CMC C2C C1C 126.000 3.000 -PMR C2C CMC HMCB 109.470 3.000 -PMR C2C CMC HMCA 109.470 3.000 -PMR C2C CMC HMC 109.470 3.000 -PMR HMCB CMC HMCA 109.470 3.000 -PMR HMCB CMC HMC 109.470 3.000 -PMR HMCA CMC HMC 109.470 3.000 -PMR C2C C1C CHC 117.000 3.000 -PMR C2C C1C NC 108.000 3.000 -PMR CHC C1C NC 108.000 3.000 -PMR C1C CHC HHC 120.000 3.000 -PMR C1C CHC C4B 120.000 3.000 -PMR HHC CHC C4B 120.000 3.000 -PMR CHC C4B C3B 117.000 3.000 -PMR CHC C4B NB 108.000 3.000 -PMR C3B C4B NB 108.000 3.000 -PMR C4B C3B CAB 117.000 3.000 -PMR C4B C3B C2B 108.000 3.000 -PMR CAB C3B C2B 117.000 3.000 -PMR C3B CAB HAB 120.000 3.000 -PMR C3B CAB CBB 120.000 3.000 -PMR HAB CAB CBB 120.000 3.000 -PMR CAB CBB HBBA 120.000 3.000 -PMR CAB CBB HBB 120.000 3.000 -PMR HBBA CBB HBB 120.000 3.000 -PMR C4B NB C1B 109.500 3.000 -PMR C4B NB MG 109.500 3.000 -PMR C1B NB MG 109.500 3.000 -PMR NB C1B C2B 108.000 3.000 -PMR NB C1B CHB 108.000 3.000 -PMR C2B C1B CHB 117.000 3.000 -PMR C1B C2B CMB 126.000 3.000 -PMR C1B C2B C3B 108.000 3.000 -PMR CMB C2B C3B 126.000 3.000 -PMR C2B CMB HMBB 109.470 3.000 -PMR C2B CMB HMBA 109.470 3.000 -PMR C2B CMB HMB 109.470 3.000 -PMR HMBB CMB HMBA 109.470 3.000 -PMR HMBB CMB HMB 109.470 3.000 -PMR HMBA CMB HMB 109.470 3.000 +PMR CAB CBB HBB 119.970 1.50 +PMR CAB CBB HBBA 119.970 1.50 +PMR HBB CBB HBBA 120.061 1.50 +PMR CBB CAB C3B 127.109 3.00 +PMR CBB CAB HAB 116.872 2.59 +PMR C3B CAB HAB 116.019 1.61 +PMR CAB C3B C2B 125.770 3.00 +PMR CAB C3B C4B 126.798 3.00 +PMR C2B C3B C4B 107.432 3.00 +PMR C3B C2B CMB 125.036 3.00 +PMR C3B C2B C1B 108.186 3.00 +PMR CMB C2B C1B 126.778 1.50 +PMR C2B CMB HMB 109.572 1.50 +PMR C2B CMB HMBA 109.572 1.50 +PMR C2B CMB HMBB 109.572 1.50 +PMR HMB CMB HMBA 109.322 1.87 +PMR HMB CMB HMBB 109.322 1.87 +PMR HMBA CMB HMBB 109.322 1.87 +PMR C2B C1B CHB 128.232 3.00 +PMR C2B C1B NB 109.291 1.50 +PMR CHB C1B NB 122.477 3.00 +PMR C1B CHB C4A 124.237 3.00 +PMR C1B CHB HHB 117.882 3.00 +PMR C4A CHB HHB 117.882 3.00 +PMR C1B NB C4B 105.796 3.00 +PMR C3B C4B NB 109.294 2.29 +PMR C3B C4B CHC 128.949 3.00 +PMR NB C4B CHC 121.757 3.00 +PMR C4B CHC C1C 124.237 3.00 +PMR C4B CHC HHC 117.882 3.00 +PMR C1C CHC HHC 117.882 3.00 +PMR CHC C1C NC 122.751 3.00 +PMR CHC C1C C2C 128.506 3.00 +PMR NC C1C C2C 108.743 1.50 +PMR C1C NC C4C 105.249 3.00 +PMR C1C C2C CMC 126.624 1.50 +PMR C1C C2C C3C 108.632 3.00 +PMR CMC C2C C3C 124.744 3.00 +PMR C2C CMC HMC 109.572 1.50 +PMR C2C CMC HMCA 109.572 1.50 +PMR C2C CMC HMCB 109.572 1.50 +PMR HMC CMC HMCA 109.322 1.87 +PMR HMC CMC HMCB 109.322 1.87 +PMR HMCA CMC HMCB 109.322 1.87 +PMR C2C C3C CAC 125.891 1.50 +PMR C2C C3C C4C 108.632 3.00 +PMR CAC C3C C4C 125.476 3.00 +PMR C3C CAC CBC 112.705 1.50 +PMR C3C CAC HAC 109.068 1.50 +PMR C3C CAC HACA 109.068 1.50 +PMR CBC CAC HAC 108.996 1.50 +PMR CBC CAC HACA 108.996 1.50 +PMR HAC CAC HACA 107.849 1.50 +PMR CAC CBC HBC 109.532 1.50 +PMR CAC CBC HBCA 109.532 1.50 +PMR CAC CBC HBCB 109.532 1.50 +PMR HBC CBC HBCA 109.323 2.47 +PMR HBC CBC HBCB 109.323 2.47 +PMR HBCA CBC HBCB 109.323 2.47 +PMR NC C4C C3C 108.743 1.50 +PMR NC C4C CHD 122.751 3.00 +PMR C3C C4C CHD 128.506 3.00 +PMR C4C CHD C1D 124.237 3.00 +PMR C4C CHD HHD 117.882 3.00 +PMR C1D CHD HHD 117.882 3.00 +PMR CHD C1D C2D 128.239 3.00 +PMR CHD C1D ND 122.485 3.00 +PMR C2D C1D ND 109.276 1.50 +PMR C1D C2D CMD 126.185 3.00 +PMR C1D C2D C3D 107.874 3.00 +PMR CMD C2D C3D 125.941 2.54 +PMR C2D CMD HMD 109.553 1.50 +PMR C2D CMD HMDA 109.553 1.50 +PMR C2D CMD HMDB 109.553 1.50 +PMR HMD CMD HMDA 109.464 1.50 +PMR HMD CMD HMDB 109.464 1.50 +PMR HMDA CMD HMDB 109.464 1.50 +PMR C1D ND C4D 105.587 1.50 +PMR ND C4D C3D 108.910 3.00 +PMR ND C4D CHA 138.251 3.00 +PMR C3D C4D CHA 112.839 3.00 +PMR C2D C3D C4D 108.353 3.00 +PMR C2D C3D CAD 143.145 2.44 +PMR C4D C3D CAD 108.502 3.00 +PMR C3D CAD OAD 130.496 1.50 +PMR C3D CAD CBD 106.575 1.50 +PMR OAD CAD CBD 122.928 1.50 +PMR CAD CBD CGD 108.936 3.00 +PMR CAD CBD CHA 104.366 1.50 +PMR CAD CBD HBD 112.478 3.00 +PMR CGD CBD CHA 112.645 1.50 +PMR CGD CBD HBD 108.862 1.97 +PMR CHA CBD HBD 109.295 1.50 +PMR CBD CGD O1D 124.240 1.50 +PMR CBD CGD O2D 111.943 1.50 +PMR O1D CGD O2D 123.817 1.75 +PMR CGD O2D C2O 116.110 1.50 +PMR O2D C2O H2O 109.385 1.50 +PMR O2D C2O H2OA 109.385 1.50 +PMR O2D C2O H2OB 109.385 1.50 +PMR H2O C2O H2OA 109.526 2.98 +PMR H2O C2O H2OB 109.526 2.98 +PMR H2OA C2O H2OB 109.526 2.98 +PMR C4D CHA CBD 108.933 1.50 +PMR C4D CHA C1A 127.812 3.00 +PMR CBD CHA C1A 123.255 3.00 +PMR CHA C1A NA 124.109 3.00 +PMR CHA C1A C2A 127.088 3.00 +PMR NA C1A C2A 108.803 1.50 +PMR C1A NA C4A 106.500 1.50 +PMR CHB C4A NA 122.493 3.00 +PMR CHB C4A C3A 128.248 3.00 +PMR NA C4A C3A 109.259 1.50 +PMR C4A C3A CMA 127.805 1.50 +PMR C4A C3A C2A 107.569 3.00 +PMR CMA C3A C2A 124.626 2.45 +PMR C3A CMA HMA 109.572 1.50 +PMR C3A CMA HMAA 109.572 1.50 +PMR C3A CMA HMAB 109.572 1.50 +PMR HMA CMA HMAA 109.322 1.87 +PMR HMA CMA HMAB 109.322 1.87 +PMR HMAA CMA HMAB 109.322 1.87 +PMR C1A C2A C3A 107.869 3.00 +PMR C1A C2A CAA 125.388 3.00 +PMR C3A C2A CAA 126.743 3.00 +PMR C2A CAA CBA 114.394 2.00 +PMR C2A CAA HAA 109.035 1.50 +PMR C2A CAA HAAA 109.035 1.50 +PMR CBA CAA HAA 108.631 1.50 +PMR CBA CAA HAAA 108.631 1.50 +PMR HAA CAA HAAA 107.419 2.31 +PMR CAA CBA CGA 114.716 3.00 +PMR CAA CBA HBA 108.790 1.50 +PMR CAA CBA HBAA 108.790 1.50 +PMR CGA CBA HBA 108.586 1.50 +PMR CGA CBA HBAA 108.586 1.50 +PMR HBA CBA HBAA 107.505 1.50 +PMR CBA CGA O1A 117.968 3.00 +PMR CBA CGA O2A 117.968 3.00 +PMR O1A CGA O2A 124.063 1.82 +PMR NC MG ND 90.00 6.000 +PMR NC MG NB 90.00 6.000 +PMR NC MG NA 180.000 6.000 +PMR ND MG NB 180.000 6.000 +PMR ND MG NA 90.00 6.000 +PMR NB MG NA 90.00 6.000 loop_ _chem_comp_tor.comp_id @@ -454,55 +529,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PMR var_1 O2A CGA CBA CAA 179.980 20.000 3 -PMR var_2 CGA CBA CAA C2A 179.999 20.000 3 -PMR var_3 CBA CAA C2A C1A -84.976 20.000 2 -PMR CONST_1 CAA C2A C3A C4A 180.000 0.000 0 -PMR var_4 C2A C3A CMA HMA 179.974 20.000 1 -PMR CONST_2 C2A C3A C4A NA 0.000 0.000 0 -PMR var_5 C3A C4A CHB C1B 175.862 20.000 1 -PMR CONST_3 C3A C4A NA MG 0.000 0.000 0 -PMR var_6 C4A NA MG NB 7.845 20.000 1 -PMR var_7 NA MG NB C4B -147.989 20.000 1 -PMR var_8 NA MG NC C4C -113.516 20.000 1 -PMR var_9 NA MG ND C4D -6.312 20.000 1 -PMR CONST_4 CAA C2A C1A CHA 0.000 0.000 0 -PMR CONST_5 C2A C1A NA C4A 37.293 0.000 0 -PMR CONST_6 C2A C1A CHA C4D 180.000 0.000 0 -PMR CONST_7 C1A CHA CBD CAD 178.590 0.000 0 -PMR var_10 CHA CBD CGD O1D -1.138 20.000 3 -PMR var_11 CBD CGD O2D C2O -179.959 20.000 1 -PMR var_12 CGD O2D C2O H2O -59.167 20.000 1 -PMR CONST_8 CHA CBD CAD C3D -6.504 0.000 0 -PMR CONST_9 CBD CAD C3D C2D -159.334 0.000 0 -PMR CONST_10 CAD C3D C2D CMD -15.305 0.000 0 -PMR var_13 C3D C2D CMD HMD -89.954 20.000 1 -PMR CONST_11 C1A CHA C4D ND -3.529 0.000 0 -PMR CONST_12 CHA C4D C3D CAD -18.260 0.000 0 -PMR CONST_13 CHA C4D ND C1D -142.147 0.000 0 -PMR CONST_14 C4D ND C1D CHD 145.721 0.000 0 -PMR CONST_15 ND C1D C2D C3D 0.000 0.000 0 -PMR var_14 ND C1D CHD C4C -4.602 20.000 1 -PMR var_15 C1D CHD C4C C3C -177.011 20.000 1 -PMR var_16 CHD C4C NC MG -16.307 20.000 1 -PMR CONST_16 CHD C4C C3C C2C 180.000 0.000 0 -PMR var_17 C4C C3C CAC CBC -84.930 20.000 2 -PMR var_18 C3C CAC CBC HBC 60.025 20.000 3 -PMR CONST_17 C4C C3C C2C C1C 0.000 0.000 0 -PMR var_19 C3C C2C CMC HMC -90.003 20.000 1 -PMR CONST_18 C3C C2C C1C CHC 180.000 0.000 0 -PMR CONST_19 C2C C1C NC C4C 38.756 0.000 0 -PMR var_20 C2C C1C CHC C4B -175.499 20.000 1 -PMR var_21 C1C CHC C4B NB -14.123 20.000 1 -PMR CONST_20 CHC C4B C3B CAB 0.000 0.000 0 -PMR CONST_21 C4B C3B C2B C1B 0.000 0.000 0 -PMR var_22 C4B C3B CAB CBB 0.026 20.000 1 -PMR CONST_22 C3B CAB CBB HBB -0.002 0.000 0 -PMR CONST_23 CHC C4B NB C1B -135.484 0.000 0 -PMR CONST_24 C4B NB C1B C2B -31.715 0.000 0 -PMR var_23 NB C1B CHB C4A 8.842 20.000 1 -PMR CONST_25 NB C1B C2B CMB 180.000 0.000 0 -PMR var_24 C1B C2B CMB HMB 179.962 20.000 1 +PMR sp2_sp2_55 C3B CAB CBB HBB 180.000 5.0 2 +PMR sp2_sp2_58 HAB CAB CBB HBBA 180.000 5.0 2 +PMR const_25 C2C C1C NC C4C 0.000 0.0 1 +PMR const_83 NC C1C C2C C3C 0.000 0.0 1 +PMR const_86 CHC C1C C2C CMC 0.000 0.0 1 +PMR const_27 C3C C4C NC C1C 0.000 0.0 1 +PMR sp2_sp3_19 C1C C2C CMC HMC 150.000 20.0 6 +PMR const_33 C1C C2C C3C C4C 0.000 0.0 1 +PMR const_36 CMC C2C C3C CAC 0.000 0.0 1 +PMR sp2_sp3_26 C2C C3C CAC CBC -90.000 20.0 6 +PMR const_29 C2C C3C C4C NC 0.000 0.0 1 +PMR const_32 CAC C3C C4C CHD 0.000 0.0 1 +PMR sp3_sp3_1 C3C CAC CBC HBC 180.000 10.0 3 +PMR sp2_sp2_87 C3C C4C CHD C1D 180.000 5.0 2 +PMR sp2_sp2_90 NC C4C CHD HHD 180.000 5.0 2 +PMR sp2_sp2_91 C2D C1D CHD C4C 180.000 5.0 2 +PMR sp2_sp2_94 ND C1D CHD HHD 180.000 5.0 2 +PMR const_37 ND C1D C2D C3D 0.000 0.0 1 +PMR const_40 CHD C1D C2D CMD 0.000 0.0 1 +PMR const_95 C2D C1D ND C4D 0.000 0.0 1 +PMR sp2_sp2_59 C2B C3B CAB CBB 180.000 5.0 2 +PMR sp2_sp2_62 C4B C3B CAB HAB 180.000 5.0 2 +PMR sp2_sp3_31 C1D C2D CMD HMD 150.000 20.0 6 +PMR const_41 C1D C2D C3D C4D 0.000 0.0 1 +PMR const_44 CMD C2D C3D CAD 0.000 0.0 1 +PMR const_49 C3D C4D ND C1D 0.000 0.0 1 +PMR const_45 C2D C3D C4D ND 0.000 0.0 1 +PMR const_48 CAD C3D C4D CHA 0.000 0.0 1 +PMR sp2_sp2_97 C3D C4D CHA CBD 0.000 5.0 1 +PMR sp2_sp2_100 ND C4D CHA C1A 0.000 5.0 1 +PMR sp2_sp2_51 C4D C3D CAD CBD 0.000 5.0 1 +PMR sp2_sp2_54 C2D C3D CAD OAD 0.000 5.0 1 +PMR sp2_sp3_5 OAD CAD CBD CGD -60.000 20.0 6 +PMR sp2_sp3_37 O1D CGD CBD CAD 0.000 20.0 6 +PMR sp2_sp3_8 C4D CHA CBD CGD 120.000 20.0 6 +PMR sp2_sp2_101 CBD CGD O2D C2O 180.000 5.0 2 +PMR const_13 C1B C2B C3B C4B 0.000 0.0 1 +PMR const_16 CMB C2B C3B CAB 0.000 0.0 1 +PMR const_63 C2B C3B C4B NB 0.000 0.0 1 +PMR const_66 CAB C3B C4B CHC 0.000 0.0 1 +PMR sp3_sp3_11 H2O C2O O2D CGD -60.000 20.0 3 +PMR sp2_sp2_103 C2A C1A CHA CBD 180.000 5.0 2 +PMR sp2_sp2_106 NA C1A CHA C4D 180.000 5.0 2 +PMR const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +PMR const_107 NA C1A C2A C3A 0.000 0.0 1 +PMR const_110 CHA C1A C2A CAA 0.000 0.0 1 +PMR const_sp2_sp2_3 C3A C4A NA C1A 0.000 0.0 1 +PMR const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 +PMR const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 +PMR sp2_sp3_43 C4A C3A CMA HMA 150.000 20.0 6 +PMR const_sp2_sp2_9 C1A C2A C3A C4A 0.000 0.0 1 +PMR const_12 CAA C2A C3A CMA 0.000 0.0 1 +PMR sp2_sp3_50 C1A C2A CAA CBA -90.000 20.0 6 +PMR sp3_sp3_14 C2A CAA CBA CGA 180.000 10.0 3 +PMR sp2_sp3_13 C3B C2B CMB HMB 150.000 20.0 6 +PMR const_17 NB C1B C2B C3B 0.000 0.0 1 +PMR const_20 CHB C1B C2B CMB 0.000 0.0 1 +PMR sp2_sp3_56 O1A CGA CBA CAA 120.000 20.0 6 +PMR sp2_sp2_67 C2B C1B CHB C4A 180.000 5.0 2 +PMR sp2_sp2_70 NB C1B CHB HHB 180.000 5.0 2 +PMR const_21 C2B C1B NB C4B 0.000 0.0 1 +PMR sp2_sp2_71 C3A C4A CHB C1B 180.000 5.0 2 +PMR sp2_sp2_74 NA C4A CHB HHB 180.000 5.0 2 +PMR const_23 C3B C4B NB C1B 0.000 0.0 1 +PMR sp2_sp2_75 C3B C4B CHC C1C 180.000 5.0 2 +PMR sp2_sp2_78 NB C4B CHC HHC 180.000 5.0 2 +PMR sp2_sp2_79 C2C C1C CHC C4B 180.000 5.0 2 +PMR sp2_sp2_82 NC C1C CHC HHC 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -512,82 +606,130 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PMR chir_04 CBD CAD CGD CHA positiv +PMR chir_1 CBD CGD CAD CHA negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PMR plan-1 CBB 0.020 -PMR plan-1 CAB 0.020 -PMR plan-1 HBB 0.020 -PMR plan-1 HBBA 0.020 -PMR plan-1 C3B 0.020 -PMR plan-1 HAB 0.020 -PMR plan-2 C3B 0.020 -PMR plan-2 CAB 0.020 -PMR plan-2 C2B 0.020 -PMR plan-2 C4B 0.020 -PMR plan-2 C1B 0.020 -PMR plan-2 NB 0.020 -PMR plan-2 CMB 0.020 -PMR plan-2 CHB 0.020 -PMR plan-2 CHC 0.020 -PMR plan-2 HAB 0.020 -PMR plan-2 HHB 0.020 -PMR plan-2 HHC 0.020 -PMR plan-3 CHB 0.020 -PMR plan-3 C1B 0.020 -PMR plan-3 C4A 0.020 -PMR plan-3 HHB 0.020 -PMR plan-4 CHC 0.020 -PMR plan-4 C4B 0.020 -PMR plan-4 C1C 0.020 -PMR plan-4 HHC 0.020 -PMR plan-5 C1C 0.020 -PMR plan-5 CHC 0.020 -PMR plan-5 NC 0.020 -PMR plan-5 C2C 0.020 -PMR plan-5 C3C 0.020 -PMR plan-5 C4C 0.020 -PMR plan-5 CMC 0.020 -PMR plan-5 CAC 0.020 -PMR plan-5 CHD 0.020 -PMR plan-5 HHC 0.020 -PMR plan-5 HHD 0.020 -PMR plan-6 CHD 0.020 -PMR plan-6 C4C 0.020 -PMR plan-6 C1D 0.020 -PMR plan-6 HHD 0.020 -PMR plan-7 C1D 0.020 -PMR plan-7 CHD 0.020 -PMR plan-7 C2D 0.020 -PMR plan-7 ND 0.020 -PMR plan-7 CMD 0.020 -PMR plan-7 C3D 0.020 -PMR plan-7 C4D 0.020 -PMR plan-7 CAD 0.020 -PMR plan-7 OAD 0.020 -PMR plan-7 CBD 0.020 -PMR plan-7 CHA 0.020 -PMR plan-7 C1A 0.020 -PMR plan-7 HHD 0.020 -PMR plan-8 CGD 0.020 -PMR plan-8 CBD 0.020 -PMR plan-8 O1D 0.020 -PMR plan-8 O2D 0.020 -PMR plan-9 C1A 0.020 -PMR plan-9 CHA 0.020 -PMR plan-9 NA 0.020 -PMR plan-9 C2A 0.020 -PMR plan-9 C4A 0.020 -PMR plan-9 C3A 0.020 -PMR plan-9 CHB 0.020 -PMR plan-9 CMA 0.020 -PMR plan-9 CAA 0.020 -PMR plan-9 HHB 0.020 -PMR plan-10 CGA 0.020 -PMR plan-10 CBA 0.020 -PMR plan-10 O1A 0.020 -PMR plan-10 O2A 0.020 +PMR plan-1 C1C 0.020 +PMR plan-1 C2C 0.020 +PMR plan-1 C3C 0.020 +PMR plan-1 C4C 0.020 +PMR plan-1 CAC 0.020 +PMR plan-1 CHC 0.020 +PMR plan-1 CHD 0.020 +PMR plan-1 CMC 0.020 +PMR plan-1 NC 0.020 +PMR plan-2 C1D 0.020 +PMR plan-2 C2D 0.020 +PMR plan-2 C3D 0.020 +PMR plan-2 C4D 0.020 +PMR plan-2 CAD 0.020 +PMR plan-2 CHA 0.020 +PMR plan-2 CHD 0.020 +PMR plan-2 CMD 0.020 +PMR plan-2 ND 0.020 +PMR plan-3 C1B 0.020 +PMR plan-3 C2B 0.020 +PMR plan-3 C3B 0.020 +PMR plan-3 C4B 0.020 +PMR plan-3 CAB 0.020 +PMR plan-3 CHB 0.020 +PMR plan-3 CHC 0.020 +PMR plan-3 CMB 0.020 +PMR plan-3 NB 0.020 +PMR plan-4 C1A 0.020 +PMR plan-4 C2A 0.020 +PMR plan-4 C3A 0.020 +PMR plan-4 C4A 0.020 +PMR plan-4 CAA 0.020 +PMR plan-4 CHA 0.020 +PMR plan-4 CHB 0.020 +PMR plan-4 CMA 0.020 +PMR plan-4 NA 0.020 +PMR plan-5 CAB 0.020 +PMR plan-5 CBB 0.020 +PMR plan-5 HBB 0.020 +PMR plan-5 HBBA 0.020 +PMR plan-6 C3B 0.020 +PMR plan-6 CAB 0.020 +PMR plan-6 CBB 0.020 +PMR plan-6 HAB 0.020 +PMR plan-7 C1B 0.020 +PMR plan-7 C4A 0.020 +PMR plan-7 CHB 0.020 +PMR plan-7 HHB 0.020 +PMR plan-8 C1C 0.020 +PMR plan-8 C4B 0.020 +PMR plan-8 CHC 0.020 +PMR plan-8 HHC 0.020 +PMR plan-9 C1D 0.020 +PMR plan-9 C4C 0.020 +PMR plan-9 CHD 0.020 +PMR plan-9 HHD 0.020 +PMR plan-10 C3D 0.020 +PMR plan-10 CAD 0.020 +PMR plan-10 CBD 0.020 +PMR plan-10 OAD 0.020 +PMR plan-11 CBD 0.020 +PMR plan-11 CGD 0.020 +PMR plan-11 O1D 0.020 +PMR plan-11 O2D 0.020 +PMR plan-12 C1A 0.020 +PMR plan-12 C4D 0.020 +PMR plan-12 CBD 0.020 +PMR plan-12 CHA 0.020 +PMR plan-13 CBA 0.020 +PMR plan-13 CGA 0.020 +PMR plan-13 O1A 0.020 +PMR plan-13 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PMR ring-1 C1C YES +PMR ring-1 NC YES +PMR ring-1 C2C YES +PMR ring-1 C3C YES +PMR ring-1 C4C YES +PMR ring-2 C1D YES +PMR ring-2 C2D YES +PMR ring-2 ND YES +PMR ring-2 C4D YES +PMR ring-2 C3D YES +PMR ring-3 C4D NO +PMR ring-3 C3D NO +PMR ring-3 CAD NO +PMR ring-3 CBD NO +PMR ring-3 CHA NO +PMR ring-4 C3B YES +PMR ring-4 C2B YES +PMR ring-4 C1B YES +PMR ring-4 NB YES +PMR ring-4 C4B YES +PMR ring-5 C1A YES +PMR ring-5 NA YES +PMR ring-5 C4A YES +PMR ring-5 C3A YES +PMR ring-5 C2A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PMR acedrg 289 "dictionary generator" +PMR acedrg_database 12 "data source" +PMR rdkit 2019.09.1 "Chemoinformatics tool" +PMR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PMR servalcat 0.4.62 'optimization tool' diff --git a/p/PNI.cif b/p/PNI.cif index 96bcbbf20e..e39b6c4302 100644 --- a/p/PNI.cif +++ b/p/PNI.cif @@ -7,107 +7,109 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PNI PNI 'TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NI' NON-POLYMER 89 53 . +PNI PNI "TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL" NON-POLYMER 88 52 . data_comp_PNI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PNI CMD C CH3 0.000 5.750 -1.352 6.364 -PNI HMD1 H H 0.000 5.717 -0.561 7.067 -PNI HMD2 H H 0.000 5.178 -2.168 6.724 -PNI HMD3 H H 0.000 6.754 -1.659 6.224 -PNI NPD N NR6 0.000 5.197 -0.894 5.087 -PNI C8D C CR16 0.000 5.145 -1.771 4.033 -PNI H8D H H 0.000 5.718 -2.689 4.070 -PNI C7D C CR16 0.000 4.388 -1.500 2.953 -PNI H7D H H 0.000 4.340 -2.190 2.120 -PNI C9D C CR16 0.000 4.748 0.396 4.981 -PNI H9D H H 0.000 5.015 1.121 5.740 -PNI C0D C CR16 0.000 3.977 0.772 3.941 -PNI H0D H H 0.000 3.625 1.792 3.849 -PNI C6D C CR6 0.000 3.628 -0.241 2.935 -PNI C5D C C 0.000 2.615 -0.015 1.993 -PNI C1A C CR5 0.000 2.759 -0.827 0.763 -PNI C4D C CR5 0.000 1.589 1.011 2.434 -PNI ND N NT 0.000 0.350 0.997 1.861 -PNI NI NI NI 0.000 0.029 0.196 -0.022 -PNI C3D C CR15 0.000 1.337 1.771 3.537 -PNI H3D H H 0.000 2.085 2.241 4.163 -PNI C2D C CR15 0.000 -0.073 1.845 3.730 -PNI H2D H H 0.000 -0.572 2.425 4.496 -PNI C1D C CR5 0.000 -0.694 1.067 2.794 -PNI C5C C C 0.000 -1.942 0.316 2.608 -PNI C6C C CR6 0.000 -2.856 0.487 3.657 -PNI C0C C CR16 0.000 -4.288 0.211 3.476 -PNI H0C H H 0.000 -4.710 0.083 2.487 -PNI C9C C CR16 0.000 -5.062 0.122 4.577 -PNI H9C H H 0.000 -6.120 -0.086 4.474 -PNI NPC N NR6 0.000 -4.522 0.292 5.826 -PNI CMC C CH3 0.000 -5.298 -0.123 6.998 -PNI HMC3 H H 0.000 -4.761 -0.862 7.534 -PNI HMC2 H H 0.000 -5.467 0.714 7.624 -PNI HMC1 H H 0.000 -6.227 -0.522 6.683 -PNI C8C C CR16 0.000 -3.279 0.839 6.012 -PNI H8C H H 0.000 -2.985 1.180 6.997 -PNI C7C C CR16 0.000 -2.420 0.956 4.981 -PNI H7C H H 0.000 -1.435 1.384 5.123 -PNI C4C C CR5 0.000 -2.436 -0.584 1.540 -PNI NC N NT 0.000 -1.875 -0.577 0.279 -PNI C3C C CR15 0.000 -3.575 -1.285 1.271 -PNI H3C H H 0.000 -4.224 -1.738 2.010 -PNI C2C C CR15 0.000 -3.772 -1.324 -0.139 -PNI H2C H H 0.000 -4.570 -1.852 -0.646 -PNI C1C C CR5 0.000 -2.795 -0.589 -0.752 -PNI C5B C C 0.000 -2.569 0.129 -2.013 -PNI C6B C CR6 0.000 -3.586 -0.066 -2.958 -PNI C0B C CR16 0.000 -3.358 0.183 -4.389 -PNI H0B H H 0.000 -2.485 0.727 -4.727 -PNI C9B C CR16 0.000 -4.267 -0.285 -5.268 -PNI H9B H H 0.000 -4.122 -0.120 -6.329 -PNI NPB N NR6 0.000 -5.373 -0.967 -4.832 -PNI CMB C CH3 0.000 -6.162 -1.734 -5.800 -PNI HMB3 H H 0.000 -6.175 -2.754 -5.516 -PNI HMB2 H H 0.000 -7.153 -1.362 -5.822 -PNI HMB1 H H 0.000 -5.729 -1.641 -6.762 -PNI C8B C CR16 0.000 -5.764 -0.954 -3.518 -PNI H8B H H 0.000 -6.757 -1.293 -3.250 -PNI C7B C CR16 0.000 -4.924 -0.524 -2.557 -PNI H7B H H 0.000 -5.226 -0.516 -1.517 -PNI C4B C CR5 0.000 -1.483 1.021 -2.490 -PNI NB N NT 0.000 -0.229 0.987 -1.917 -PNI C3B C CR15 0.000 -1.201 1.662 -3.662 -PNI H3B H H 0.000 -1.926 2.132 -4.315 -PNI C2B C CR15 0.000 0.204 1.610 -3.884 -PNI H2B H H 0.000 0.723 2.026 -4.739 -PNI C1B C CR5 0.000 0.791 0.949 -2.841 -PNI C5A C C 0.000 1.976 0.084 -2.658 -PNI C4A C CR5 0.000 2.468 -0.737 -1.543 -PNI C3A C CR15 0.000 3.527 -1.548 -1.250 -PNI H3A H H 0.000 4.115 -2.097 -1.975 -PNI C2A C CR15 0.000 3.738 -1.559 0.157 -PNI H2A H H 0.000 4.547 -2.068 0.666 -PNI NA N NT 0.000 1.884 -0.706 -0.288 -PNI C6A C CR6 0.000 2.811 0.045 -3.783 -PNI C0A C CR16 0.000 4.219 -0.364 -3.676 -PNI H0A H H 0.000 4.592 -0.844 -2.780 -PNI C9A C CR16 0.000 5.033 -0.126 -4.724 -PNI H9A H H 0.000 6.072 -0.428 -4.676 -PNI NPA N NR6 0.000 4.556 0.495 -5.850 -PNI CMA C CH3 0.000 5.510 1.039 -6.820 -PNI HMA3 H H 0.000 5.369 0.567 -7.757 -PNI HMA2 H H 0.000 5.353 2.081 -6.923 -PNI HMA1 H H 0.000 6.498 0.862 -6.481 -PNI C8A C CR16 0.000 3.213 0.619 -6.098 -PNI H8A H H 0.000 2.873 0.886 -7.091 -PNI C7A C CR16 0.000 2.313 0.411 -5.117 -PNI H7A H H 0.000 1.251 0.511 -5.306 +PNI NI NI NI NI 4.00 2.796 0.665 74.832 +PNI NA NA N NRD5 -1 1.502 2.048 75.402 +PNI C1A C1A C CR5 0 1.790 3.104 76.222 +PNI C2A C2A C CR15 0 0.927 4.143 75.930 +PNI C3A C3A C CR15 0 0.104 3.733 74.949 +PNI C4A C4A C CR5 0 0.452 2.432 74.614 +PNI C5A C5A C C 0 -0.125 1.579 73.643 +PNI C6A C6A C CR6 0 -1.088 2.149 72.651 +PNI C7A C7A C CR16 0 -2.442 2.287 72.965 +PNI C8A C8A C CR16 0 -3.312 2.826 72.053 +PNI NPA NPA N NR6 0 -2.876 3.232 70.831 +PNI C9A C9A C CR16 0 -1.565 3.091 70.496 +PNI C0A C0A C CR16 0 -0.667 2.559 71.385 +PNI CMA CMA C CH3 0 -3.841 3.822 69.851 +PNI NB NB N NRD5 -1 1.371 -0.341 73.913 +PNI C1B C1B C CR5 0 0.157 0.197 73.576 +PNI C2B C2B C CR15 0 -0.687 -0.827 73.189 +PNI C3B C3B C CR15 0 -0.008 -1.984 73.275 +PNI C4B C4B C CR5 0 1.271 -1.697 73.725 +PNI C5B C5B C C 0 2.347 -2.593 73.966 +PNI C6B C6B C CR6 0 2.061 -4.059 74.047 +PNI C7B C7B C CR16 0 1.704 -4.663 75.255 +PNI C8B C8B C CR16 0 1.428 -6.005 75.301 +PNI NPB NPB N NR6 0 1.494 -6.770 74.177 +PNI C9B C9B C CR16 0 1.856 -6.207 72.994 +PNI C0B C0B C CR16 0 2.139 -4.868 72.911 +PNI CMB CMB C CH3 0 1.180 -8.231 74.246 +PNI NC NC N NRD5 -1 3.993 -0.847 74.368 +PNI C1C C1C C CR5 0 3.685 -2.152 74.108 +PNI C2C C2C C CR15 0 4.868 -2.872 74.014 +PNI C3C C3C C CR15 0 5.891 -2.019 74.219 +PNI C4C C4C C CR5 0 5.354 -0.766 74.436 +PNI C5C C5C C C 0 5.982 0.461 74.696 +PNI C6C C6C C CR6 0 7.074 0.973 73.809 +PNI C7C C7C C CR16 0 6.867 1.136 72.437 +PNI C8C C8C C CR16 0 7.853 1.664 71.645 +PNI NPC NPC N NR6 0 9.042 2.051 72.180 +PNI C9C C9C C CR16 0 9.288 1.851 73.502 +PNI C0C C0C C CR16 0 8.331 1.306 74.319 +PNI CMC CMC C CH3 0 10.086 2.681 71.312 +PNI ND ND N NRD5 -1 4.238 1.718 75.738 +PNI C1D C1D C CR5 0 5.507 1.230 75.769 +PNI C2D C2D C CR15 0 6.102 1.600 76.961 +PNI C3D C3D C CR15 0 5.210 2.333 77.653 +PNI C4D C4D C CR5 0 4.050 2.414 76.899 +PNI C5D C5D C C 0 2.829 3.069 77.174 +PNI C6D C6D C CR6 0 2.610 3.769 78.476 +PNI C7D C7D C CR16 0 3.198 5.008 78.735 +PNI C8D C8D C CR16 0 2.952 5.657 79.917 +PNI C9D C9D C CR16 0 1.571 3.891 80.636 +PNI C0D C0D C CR16 0 1.800 3.211 79.468 +PNI CMD CMD C CH3 0 1.850 5.848 82.125 +PNI NPD NPD N NR6 0 2.129 5.112 80.853 +PNI H2A H2A H H 0 0.918 4.986 76.351 +PNI H3A H3A H H 0 -0.588 4.239 74.556 +PNI H7A H7A H H 0 -2.761 2.013 73.808 +PNI H8A H8A H H 0 -4.228 2.917 72.281 +PNI H9A H9A H H 0 -1.266 3.366 69.639 +PNI H0A H0A H H 0 0.239 2.473 71.138 +PNI HMA1 HMA1 H H 0 -3.378 4.451 69.271 +PNI HMA2 HMA2 H H 0 -4.549 4.290 70.327 +PNI HMA3 HMA3 H H 0 -4.228 3.114 69.313 +PNI H2B H2B H H 0 -1.582 -0.725 72.910 +PNI H3B H3B H H 0 -0.343 -2.842 73.069 +PNI H7B H7B H H 0 1.649 -4.147 76.041 +PNI H8B H8B H H 0 1.185 -6.402 76.126 +PNI H9B H9B H H 0 1.912 -6.744 72.214 +PNI H0B H0B H H 0 2.384 -4.494 72.082 +PNI HMB1 HMB1 H H 0 0.814 -8.530 73.395 +PNI HMB2 HMB2 H H 0 0.528 -8.396 74.948 +PNI HMB3 HMB3 H H 0 1.992 -8.727 74.438 +PNI H2C H2C H H 0 4.940 -3.796 73.841 +PNI H3C H3C H H 0 6.809 -2.234 74.214 +PNI H7C H7C H H 0 6.042 0.893 72.053 +PNI H8C H8C H H 0 7.696 1.773 70.717 +PNI H9C H9C H H 0 10.127 2.098 73.867 +PNI H0C H0C H H 0 8.517 1.179 75.234 +PNI HMC1 HMC1 H H 0 10.577 3.349 71.820 +PNI HMC2 HMC2 H H 0 9.666 3.109 70.545 +PNI HMC3 HMC3 H H 0 10.702 1.998 71.001 +PNI H2D H2D H H 0 6.979 1.383 77.232 +PNI H3D H3D H H 0 5.345 2.724 78.501 +PNI H7D H7D H H 0 3.761 5.407 78.093 +PNI H8D H8D H H 0 3.355 6.500 80.079 +PNI H9D H9D H H 0 1.010 3.506 81.297 +PNI H0D H0D H H 0 1.399 2.369 79.331 +PNI HMD1 HMD1 H H 0 0.953 5.637 82.438 +PNI HMD2 HMD2 H H 0 1.917 6.806 81.974 +PNI HMD3 HMD3 H H 0 2.496 5.583 82.800 loop_ _chem_comp_tree.comp_id @@ -115,217 +117,311 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PNI CMD n/a NPD START -PNI HMD1 CMD . . -PNI HMD2 CMD . . -PNI HMD3 CMD . . -PNI NPD CMD C9D . -PNI C8D NPD C7D . -PNI H8D C8D . . -PNI C7D C8D H7D . -PNI H7D C7D . . -PNI C9D NPD C0D . -PNI H9D C9D . . -PNI C0D C9D C6D . -PNI H0D C0D . . -PNI C6D C0D C5D . -PNI C5D C6D C4D . -PNI C1A C5D . . -PNI C4D C5D C3D . -PNI ND C4D NI . -PNI NI ND . . -PNI C3D C4D C2D . -PNI H3D C3D . . -PNI C2D C3D C1D . -PNI H2D C2D . . -PNI C1D C2D C5C . -PNI C5C C1D C4C . -PNI C6C C5C C0C . -PNI C0C C6C C9C . -PNI H0C C0C . . -PNI C9C C0C NPC . -PNI H9C C9C . . -PNI NPC C9C C8C . -PNI CMC NPC HMC1 . -PNI HMC3 CMC . . -PNI HMC2 CMC . . -PNI HMC1 CMC . . -PNI C8C NPC C7C . -PNI H8C C8C . . -PNI C7C C8C H7C . -PNI H7C C7C . . -PNI C4C C5C C3C . -PNI NC C4C . . -PNI C3C C4C C2C . -PNI H3C C3C . . -PNI C2C C3C C1C . -PNI H2C C2C . . -PNI C1C C2C C5B . -PNI C5B C1C C4B . -PNI C6B C5B C0B . -PNI C0B C6B C9B . -PNI H0B C0B . . -PNI C9B C0B NPB . -PNI H9B C9B . . -PNI NPB C9B C8B . -PNI CMB NPB HMB1 . -PNI HMB3 CMB . . -PNI HMB2 CMB . . -PNI HMB1 CMB . . -PNI C8B NPB C7B . -PNI H8B C8B . . -PNI C7B C8B H7B . -PNI H7B C7B . . -PNI C4B C5B C3B . -PNI NB C4B . . -PNI C3B C4B C2B . -PNI H3B C3B . . -PNI C2B C3B C1B . -PNI H2B C2B . . -PNI C1B C2B C5A . -PNI C5A C1B C6A . -PNI C4A C5A NA . -PNI C3A C4A C2A . -PNI H3A C3A . . -PNI C2A C3A H2A . -PNI H2A C2A . . -PNI NA C4A . . -PNI C6A C5A C0A . -PNI C0A C6A C9A . -PNI H0A C0A . . -PNI C9A C0A NPA . -PNI H9A C9A . . -PNI NPA C9A C8A . -PNI CMA NPA HMA1 . -PNI HMA3 CMA . . -PNI HMA2 CMA . . -PNI HMA1 CMA . . -PNI C8A NPA C7A . -PNI H8A C8A . . -PNI C7A C8A H7A . -PNI H7A C7A . END -PNI NI NA . ADD -PNI NI NB . ADD -PNI NI NC . ADD -PNI NA C1A . ADD -PNI C1A C2A . ADD -PNI C6A C7A . ADD -PNI NB C1B . ADD -PNI C6B C7B . ADD -PNI NC C1C . ADD -PNI C6C C7C . ADD -PNI ND C1D . ADD -PNI C6D C7D . ADD +PNI CMD n/a NPD START +PNI HMD1 CMD . . +PNI HMD2 CMD . . +PNI HMD3 CMD . . +PNI NPD CMD C9D . +PNI C8D NPD C7D . +PNI H8D C8D . . +PNI C7D C8D H7D . +PNI H7D C7D . . +PNI C9D NPD C0D . +PNI H9D C9D . . +PNI C0D C9D C6D . +PNI H0D C0D . . +PNI C6D C0D C5D . +PNI C5D C6D C4D . +PNI C1A C5D . . +PNI C4D C5D C3D . +PNI ND C4D NI . +PNI NI ND . . +PNI C3D C4D C2D . +PNI H3D C3D . . +PNI C2D C3D C1D . +PNI H2D C2D . . +PNI C1D C2D C5C . +PNI C5C C1D C4C . +PNI C6C C5C C0C . +PNI C0C C6C C9C . +PNI H0C C0C . . +PNI C9C C0C NPC . +PNI H9C C9C . . +PNI NPC C9C C8C . +PNI CMC NPC HMC1 . +PNI HMC3 CMC . . +PNI HMC2 CMC . . +PNI HMC1 CMC . . +PNI C8C NPC C7C . +PNI H8C C8C . . +PNI C7C C8C H7C . +PNI H7C C7C . . +PNI C4C C5C C3C . +PNI NC C4C . . +PNI C3C C4C C2C . +PNI H3C C3C . . +PNI C2C C3C C1C . +PNI H2C C2C . . +PNI C1C C2C C5B . +PNI C5B C1C C4B . +PNI C6B C5B C0B . +PNI C0B C6B C9B . +PNI H0B C0B . . +PNI C9B C0B NPB . +PNI H9B C9B . . +PNI NPB C9B C8B . +PNI CMB NPB HMB1 . +PNI HMB3 CMB . . +PNI HMB2 CMB . . +PNI HMB1 CMB . . +PNI C8B NPB C7B . +PNI H8B C8B . . +PNI C7B C8B H7B . +PNI H7B C7B . . +PNI C4B C5B C3B . +PNI NB C4B . . +PNI C3B C4B C2B . +PNI H3B C3B . . +PNI C2B C3B C1B . +PNI H2B C2B . . +PNI C1B C2B C5A . +PNI C5A C1B C6A . +PNI C4A C5A NA . +PNI C3A C4A C2A . +PNI H3A C3A . . +PNI C2A C3A H2A . +PNI H2A C2A . . +PNI NA C4A . . +PNI C6A C5A C0A . +PNI C0A C6A C9A . +PNI H0A C0A . . +PNI C9A C0A NPA . +PNI H9A C9A . . +PNI NPA C9A C8A . +PNI CMA NPA HMA1 . +PNI HMA3 CMA . . +PNI HMA2 CMA . . +PNI HMA1 CMA . . +PNI C8A NPA C7A . +PNI H8A C8A . . +PNI C7A C8A H7A . +PNI H7A C7A . END +PNI NI NA . ADD +PNI NI NB . ADD +PNI NI NC . ADD +PNI NA C1A . ADD +PNI C1A C2A . ADD +PNI C6A C7A . ADD +PNI NB C1B . ADD +PNI C6B C7B . ADD +PNI NC C1C . ADD +PNI C6C C7C . ADD +PNI ND C1D . ADD +PNI C6D C7D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PNI NA N[5a](C[5a]C[5a]C)2{2|H<1>} +PNI C1A C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C4A C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C5A C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PNI C6A C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PNI C7A C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI C8A C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI NPA N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PNI C9A C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C0A C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI CMA C(N[6]C[6]2)(H)3 +PNI NB N[5a](C[5a]C[5a]C)2{2|H<1>} +PNI C1B C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C4B C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C5B C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PNI C6B C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PNI C7B C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI C8B C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI NPB N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PNI C9B C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C0B C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI CMB C(N[6]C[6]2)(H)3 +PNI NC N[5a](C[5a]C[5a]C)2{2|H<1>} +PNI C1C C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C4C C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C5C C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PNI C6C C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PNI C7C C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI C8C C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI NPC N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PNI C9C C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C0C C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI CMC C(N[6]C[6]2)(H)3 +PNI ND N[5a](C[5a]C[5a]C)2{2|H<1>} +PNI C1D C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +PNI C4D C[5a](C[5a]C[5a]H)(CC[5a]C[6])(N[5a]C[5a]){1|C<3>,1|H<1>} +PNI C5D C(C[5a]C[5a]N[5a])2(C[6]C[6]2) +PNI C6D C[6](C[6]C[6]H)2(CC[5a]2){1|N<3>,2|H<1>} +PNI C7D C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI C8D C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C9D C[6](C[6]C[6]H)(N[6]C[6]C)(H){1|H<1>,2|C<3>} +PNI C0D C[6](C[6]C[6]C)(C[6]N[6]H)(H){1|C<3>,1|C<4>,1|H<1>} +PNI CMD C(N[6]C[6]2)(H)3 +PNI NPD N[6](C[6]C[6]H)2(CH3){1|C<3>,2|H<1>} +PNI H2A H(C[5a]C[5a]2) +PNI H3A H(C[5a]C[5a]2) +PNI H7A H(C[6]C[6]2) +PNI H8A H(C[6]C[6]N[6]) +PNI H9A H(C[6]C[6]N[6]) +PNI H0A H(C[6]C[6]2) +PNI HMA1 H(CN[6]HH) +PNI HMA2 H(CN[6]HH) +PNI HMA3 H(CN[6]HH) +PNI H2B H(C[5a]C[5a]2) +PNI H3B H(C[5a]C[5a]2) +PNI H7B H(C[6]C[6]2) +PNI H8B H(C[6]C[6]N[6]) +PNI H9B H(C[6]C[6]N[6]) +PNI H0B H(C[6]C[6]2) +PNI HMB1 H(CN[6]HH) +PNI HMB2 H(CN[6]HH) +PNI HMB3 H(CN[6]HH) +PNI H2C H(C[5a]C[5a]2) +PNI H3C H(C[5a]C[5a]2) +PNI H7C H(C[6]C[6]2) +PNI H8C H(C[6]C[6]N[6]) +PNI H9C H(C[6]C[6]N[6]) +PNI H0C H(C[6]C[6]2) +PNI HMC1 H(CN[6]HH) +PNI HMC2 H(CN[6]HH) +PNI HMC3 H(CN[6]HH) +PNI H2D H(C[5a]C[5a]2) +PNI H3D H(C[5a]C[5a]2) +PNI H7D H(C[6]C[6]2) +PNI H8D H(C[6]C[6]N[6]) +PNI H9D H(C[6]C[6]N[6]) +PNI H0D H(C[6]C[6]2) +PNI HMD1 H(CN[6]HH) +PNI HMD2 H(CN[6]HH) +PNI HMD3 H(CN[6]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PNI NI NA single 2.110 0.020 2.110 0.020 -PNI NI NB single 2.110 0.020 2.110 0.020 -PNI NI NC single 2.110 0.020 2.110 0.020 -PNI NI ND single 2.110 0.020 2.110 0.020 -PNI NA C1A single 1.455 0.020 1.455 0.020 -PNI NA C4A single 1.455 0.020 1.455 0.020 -PNI C1A C2A double 1.387 0.020 1.387 0.020 -PNI C1A C5D single 1.490 0.020 1.490 0.020 -PNI C2A C3A single 1.380 0.020 1.380 0.020 -PNI H2A C2A single 1.082 0.013 0.975 0.010 -PNI C3A C4A double 1.387 0.020 1.387 0.020 -PNI H3A C3A single 1.082 0.013 0.975 0.010 -PNI C4A C5A single 1.490 0.020 1.490 0.020 -PNI C6A C5A double 1.500 0.020 1.500 0.020 -PNI C5A C1B single 1.490 0.020 1.490 0.020 -PNI C6A C7A single 1.390 0.020 1.390 0.020 -PNI C0A C6A single 1.390 0.020 1.390 0.020 -PNI C7A C8A double 1.390 0.020 1.390 0.020 -PNI H7A C7A single 1.082 0.013 0.975 0.010 -PNI C8A NPA single 1.337 0.020 1.337 0.020 -PNI H8A C8A single 1.082 0.013 0.975 0.010 -PNI NPA C9A single 1.337 0.020 1.337 0.020 -PNI CMA NPA single 1.465 0.020 1.465 0.020 -PNI C9A C0A double 1.390 0.020 1.390 0.020 -PNI H9A C9A single 1.082 0.013 0.975 0.010 -PNI H0A C0A single 1.082 0.013 0.975 0.010 -PNI HMA1 CMA single 1.089 0.010 0.989 0.005 -PNI HMA2 CMA single 1.089 0.010 0.989 0.005 -PNI HMA3 CMA single 1.089 0.010 0.989 0.005 -PNI NB C1B single 1.455 0.020 1.455 0.020 -PNI NB C4B single 1.455 0.020 1.455 0.020 -PNI C1B C2B double 1.387 0.020 1.387 0.020 -PNI C2B C3B single 1.380 0.020 1.380 0.020 -PNI H2B C2B single 1.082 0.013 0.975 0.010 -PNI C3B C4B double 1.387 0.020 1.387 0.020 -PNI H3B C3B single 1.082 0.013 0.975 0.010 -PNI C4B C5B single 1.490 0.020 1.490 0.020 -PNI C6B C5B double 1.500 0.020 1.500 0.020 -PNI C5B C1C single 1.490 0.020 1.490 0.020 -PNI C6B C7B single 1.390 0.020 1.390 0.020 -PNI C0B C6B single 1.390 0.020 1.390 0.020 -PNI C7B C8B double 1.390 0.020 1.390 0.020 -PNI H7B C7B single 1.082 0.013 0.975 0.010 -PNI C8B NPB single 1.337 0.020 1.337 0.020 -PNI H8B C8B single 1.082 0.013 0.975 0.010 -PNI NPB C9B single 1.337 0.020 1.337 0.020 -PNI CMB NPB single 1.465 0.020 1.465 0.020 -PNI C9B C0B double 1.390 0.020 1.390 0.020 -PNI H9B C9B single 1.082 0.013 0.975 0.010 -PNI H0B C0B single 1.082 0.013 0.975 0.010 -PNI HMB1 CMB single 1.089 0.010 0.989 0.005 -PNI HMB2 CMB single 1.089 0.010 0.989 0.005 -PNI HMB3 CMB single 1.089 0.010 0.989 0.005 -PNI NC C1C single 1.455 0.020 1.455 0.020 -PNI NC C4C single 1.455 0.020 1.455 0.020 -PNI C1C C2C double 1.387 0.020 1.387 0.020 -PNI C2C C3C single 1.380 0.020 1.380 0.020 -PNI H2C C2C single 1.082 0.013 0.975 0.010 -PNI C3C C4C double 1.387 0.020 1.387 0.020 -PNI H3C C3C single 1.082 0.013 0.975 0.010 -PNI C4C C5C single 1.490 0.020 1.490 0.020 -PNI C6C C5C double 1.500 0.020 1.500 0.020 -PNI C5C C1D single 1.490 0.020 1.490 0.020 -PNI C6C C7C single 1.390 0.020 1.390 0.020 -PNI C0C C6C single 1.390 0.020 1.390 0.020 -PNI C7C C8C double 1.390 0.020 1.390 0.020 -PNI H7C C7C single 1.082 0.013 0.975 0.010 -PNI C8C NPC single 1.337 0.020 1.337 0.020 -PNI H8C C8C single 1.082 0.013 0.975 0.010 -PNI NPC C9C single 1.337 0.020 1.337 0.020 -PNI CMC NPC single 1.465 0.020 1.465 0.020 -PNI C9C C0C double 1.390 0.020 1.390 0.020 -PNI H9C C9C single 1.082 0.013 0.975 0.010 -PNI H0C C0C single 1.082 0.013 0.975 0.010 -PNI HMC1 CMC single 1.089 0.010 0.989 0.005 -PNI HMC2 CMC single 1.089 0.010 0.989 0.005 -PNI HMC3 CMC single 1.089 0.010 0.989 0.005 -PNI ND C1D single 1.455 0.020 1.455 0.020 -PNI ND C4D single 1.455 0.020 1.455 0.020 -PNI C1D C2D double 1.387 0.020 1.387 0.020 -PNI C2D C3D single 1.380 0.020 1.380 0.020 -PNI H2D C2D single 1.082 0.013 0.975 0.010 -PNI C3D C4D double 1.387 0.020 1.387 0.020 -PNI H3D C3D single 1.082 0.013 0.975 0.010 -PNI C4D C5D single 1.490 0.020 1.490 0.020 -PNI C5D C6D double 1.500 0.020 1.500 0.020 -PNI C6D C7D single 1.390 0.020 1.390 0.020 -PNI C6D C0D single 1.390 0.020 1.390 0.020 -PNI C7D C8D double 1.390 0.020 1.390 0.020 -PNI H7D C7D single 1.082 0.013 0.975 0.010 -PNI C8D NPD single 1.337 0.020 1.337 0.020 -PNI H8D C8D single 1.082 0.013 0.975 0.010 -PNI C0D C9D double 1.390 0.020 1.390 0.020 -PNI C9D NPD single 1.337 0.020 1.337 0.020 -PNI H9D C9D single 1.082 0.013 0.975 0.010 -PNI H0D C0D single 1.082 0.013 0.975 0.010 -PNI NPD CMD single 1.465 0.020 1.465 0.020 -PNI HMD1 CMD single 1.089 0.010 0.989 0.005 -PNI HMD2 CMD single 1.089 0.010 0.989 0.005 -PNI HMD3 CMD single 1.089 0.010 0.989 0.005 +PNI NI NA SING n 1.91 0.05 1.91 0.05 +PNI NI NB SING n 1.91 0.05 1.91 0.05 +PNI NI NC SING n 1.91 0.05 1.91 0.05 +PNI NI ND SING n 1.91 0.05 1.91 0.05 +PNI NA C1A SINGLE y 1.359 0.0200 1.359 0.0200 +PNI NA C4A SINGLE y 1.359 0.0200 1.359 0.0200 +PNI C1A C2A DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C1A C5D SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C2A C3A SINGLE y 1.351 0.0167 1.351 0.0167 +PNI C3A C4A DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C4A C5A SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C5A C6A DOUBLE n 1.493 0.0115 1.493 0.0115 +PNI C5A C1B SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C6A C7A SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C6A C0A SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C7A C8A DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C8A NPA SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPA C9A SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPA CMA SINGLE n 1.477 0.0186 1.477 0.0186 +PNI C9A C0A DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI NB C1B SINGLE y 1.359 0.0200 1.359 0.0200 +PNI NB C4B SINGLE y 1.359 0.0200 1.359 0.0200 +PNI C1B C2B DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C2B C3B SINGLE y 1.351 0.0167 1.351 0.0167 +PNI C3B C4B DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C4B C5B SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C5B C6B DOUBLE n 1.493 0.0115 1.493 0.0115 +PNI C5B C1C SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C6B C7B SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C6B C0B SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C7B C8B DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C8B NPB SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPB C9B SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPB CMB SINGLE n 1.477 0.0186 1.477 0.0186 +PNI C9B C0B DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI NC C1C SINGLE y 1.359 0.0200 1.359 0.0200 +PNI NC C4C SINGLE y 1.359 0.0200 1.359 0.0200 +PNI C1C C2C DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C2C C3C SINGLE y 1.351 0.0167 1.351 0.0167 +PNI C3C C4C DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C4C C5C SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C5C C6C DOUBLE n 1.493 0.0115 1.493 0.0115 +PNI C5C C1D SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C6C C7C SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C6C C0C SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C7C C8C DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C8C NPC SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPC C9C SINGLE n 1.340 0.0150 1.340 0.0150 +PNI NPC CMC SINGLE n 1.477 0.0186 1.477 0.0186 +PNI C9C C0C DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI ND C1D SINGLE y 1.359 0.0200 1.359 0.0200 +PNI ND C4D SINGLE y 1.359 0.0200 1.359 0.0200 +PNI C1D C2D DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C2D C3D SINGLE y 1.351 0.0167 1.351 0.0167 +PNI C3D C4D DOUBLE y 1.383 0.0200 1.383 0.0200 +PNI C4D C5D SINGLE n 1.404 0.0200 1.404 0.0200 +PNI C5D C6D DOUBLE n 1.493 0.0115 1.493 0.0115 +PNI C6D C7D SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C6D C0D SINGLE n 1.392 0.0100 1.392 0.0100 +PNI C7D C8D DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C8D NPD SINGLE n 1.340 0.0150 1.340 0.0150 +PNI C9D C0D DOUBLE n 1.363 0.0132 1.363 0.0132 +PNI C9D NPD SINGLE n 1.340 0.0150 1.340 0.0150 +PNI CMD NPD SINGLE n 1.477 0.0186 1.477 0.0186 +PNI C2A H2A SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C3A H3A SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C7A H7A SINGLE n 1.085 0.0150 0.942 0.0160 +PNI C8A H8A SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C9A H9A SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C0A H0A SINGLE n 1.085 0.0150 0.942 0.0160 +PNI CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI C2B H2B SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C3B H3B SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C7B H7B SINGLE n 1.085 0.0150 0.942 0.0160 +PNI C8B H8B SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C9B H9B SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C0B H0B SINGLE n 1.085 0.0150 0.942 0.0160 +PNI CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI C2C H2C SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C3C H3C SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C7C H7C SINGLE n 1.085 0.0150 0.942 0.0160 +PNI C8C H8C SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C9C H9C SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C0C H0C SINGLE n 1.085 0.0150 0.942 0.0160 +PNI CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI C2D H2D SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C3D H3D SINGLE n 1.085 0.0150 0.943 0.0139 +PNI C7D H7D SINGLE n 1.085 0.0150 0.942 0.0160 +PNI C8D H8D SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C9D H9D SINGLE n 1.085 0.0150 0.945 0.0200 +PNI C0D H0D SINGLE n 1.085 0.0150 0.942 0.0160 +PNI CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0200 +PNI CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0200 loop_ _chem_comp_angle.comp_id @@ -334,180 +430,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PNI HMD1 CMD HMD2 109.470 3.000 -PNI HMD1 CMD HMD3 109.470 3.000 -PNI HMD2 CMD HMD3 109.470 3.000 -PNI HMD1 CMD NPD 109.470 3.000 -PNI HMD2 CMD NPD 109.470 3.000 -PNI HMD3 CMD NPD 109.470 3.000 -PNI CMD NPD C8D 120.000 3.000 -PNI CMD NPD C9D 120.000 3.000 -PNI C8D NPD C9D 120.000 3.000 -PNI NPD C8D H8D 120.000 3.000 -PNI NPD C8D C7D 120.000 3.000 -PNI H8D C8D C7D 120.000 3.000 -PNI C8D C7D H7D 120.000 3.000 -PNI C8D C7D C6D 120.000 3.000 -PNI H7D C7D C6D 120.000 3.000 -PNI NPD C9D H9D 120.000 3.000 -PNI NPD C9D C0D 120.000 3.000 -PNI H9D C9D C0D 120.000 3.000 -PNI C9D C0D H0D 120.000 3.000 -PNI C9D C0D C6D 120.000 3.000 -PNI H0D C0D C6D 120.000 3.000 -PNI C0D C6D C5D 120.000 3.000 -PNI C0D C6D C7D 120.000 3.000 -PNI C5D C6D C7D 120.000 3.000 -PNI C6D C5D C1A 120.000 3.000 -PNI C6D C5D C4D 120.000 3.000 -PNI C1A C5D C4D 120.000 3.000 -PNI C5D C1A NA 108.000 3.000 -PNI C5D C1A C2A 126.000 3.000 -PNI NA C1A C2A 108.000 3.000 -PNI C5D C4D ND 108.000 3.000 -PNI C5D C4D C3D 126.000 3.000 -PNI ND C4D C3D 108.000 3.000 -PNI C4D ND NI 109.500 3.000 -PNI C4D ND C1D 109.500 3.000 -PNI NI ND C1D 109.500 3.000 -PNI ND NI NA 90.000 3.000 -PNI ND NI NB 90.000 3.000 -PNI ND NI NC 90.000 3.000 -PNI NA NI NB 90.000 3.000 -PNI NA NI NC 90.000 3.000 -PNI NB NI NC 90.000 3.000 -PNI C4D C3D H3D 126.000 3.000 -PNI C4D C3D C2D 108.000 3.000 -PNI H3D C3D C2D 126.000 3.000 -PNI C3D C2D H2D 126.000 3.000 -PNI C3D C2D C1D 108.000 3.000 -PNI H2D C2D C1D 126.000 3.000 -PNI C2D C1D C5C 126.000 3.000 -PNI C2D C1D ND 108.000 3.000 -PNI C5C C1D ND 108.000 3.000 -PNI C1D C5C C6C 120.000 3.000 -PNI C1D C5C C4C 120.000 3.000 -PNI C6C C5C C4C 120.000 3.000 -PNI C5C C6C C0C 120.000 3.000 -PNI C5C C6C C7C 120.000 3.000 -PNI C0C C6C C7C 120.000 3.000 -PNI C6C C0C H0C 120.000 3.000 -PNI C6C C0C C9C 120.000 3.000 -PNI H0C C0C C9C 120.000 3.000 -PNI C0C C9C H9C 120.000 3.000 -PNI C0C C9C NPC 120.000 3.000 -PNI H9C C9C NPC 120.000 3.000 -PNI C9C NPC CMC 120.000 3.000 -PNI C9C NPC C8C 120.000 3.000 -PNI CMC NPC C8C 120.000 3.000 -PNI NPC CMC HMC3 109.470 3.000 -PNI NPC CMC HMC2 109.470 3.000 -PNI NPC CMC HMC1 109.470 3.000 -PNI HMC3 CMC HMC2 109.470 3.000 -PNI HMC3 CMC HMC1 109.470 3.000 -PNI HMC2 CMC HMC1 109.470 3.000 -PNI NPC C8C H8C 120.000 3.000 -PNI NPC C8C C7C 120.000 3.000 -PNI H8C C8C C7C 120.000 3.000 -PNI C8C C7C H7C 120.000 3.000 -PNI C8C C7C C6C 120.000 3.000 -PNI H7C C7C C6C 120.000 3.000 -PNI C5C C4C NC 108.000 3.000 -PNI C5C C4C C3C 126.000 3.000 -PNI NC C4C C3C 108.000 3.000 -PNI C4C NC NI 109.500 3.000 -PNI C4C NC C1C 109.500 3.000 -PNI NI NC C1C 109.500 3.000 -PNI C4C C3C H3C 126.000 3.000 -PNI C4C C3C C2C 108.000 3.000 -PNI H3C C3C C2C 126.000 3.000 -PNI C3C C2C H2C 126.000 3.000 -PNI C3C C2C C1C 108.000 3.000 -PNI H2C C2C C1C 126.000 3.000 -PNI C2C C1C C5B 126.000 3.000 -PNI C2C C1C NC 108.000 3.000 -PNI C5B C1C NC 108.000 3.000 -PNI C1C C5B C6B 120.000 3.000 -PNI C1C C5B C4B 120.000 3.000 -PNI C6B C5B C4B 120.000 3.000 -PNI C5B C6B C0B 120.000 3.000 -PNI C5B C6B C7B 120.000 3.000 -PNI C0B C6B C7B 120.000 3.000 -PNI C6B C0B H0B 120.000 3.000 -PNI C6B C0B C9B 120.000 3.000 -PNI H0B C0B C9B 120.000 3.000 -PNI C0B C9B H9B 120.000 3.000 -PNI C0B C9B NPB 120.000 3.000 -PNI H9B C9B NPB 120.000 3.000 -PNI C9B NPB CMB 120.000 3.000 -PNI C9B NPB C8B 120.000 3.000 -PNI CMB NPB C8B 120.000 3.000 -PNI NPB CMB HMB3 109.470 3.000 -PNI NPB CMB HMB2 109.470 3.000 -PNI NPB CMB HMB1 109.470 3.000 -PNI HMB3 CMB HMB2 109.470 3.000 -PNI HMB3 CMB HMB1 109.470 3.000 -PNI HMB2 CMB HMB1 109.470 3.000 -PNI NPB C8B H8B 120.000 3.000 -PNI NPB C8B C7B 120.000 3.000 -PNI H8B C8B C7B 120.000 3.000 -PNI C8B C7B H7B 120.000 3.000 -PNI C8B C7B C6B 120.000 3.000 -PNI H7B C7B C6B 120.000 3.000 -PNI C5B C4B NB 108.000 3.000 -PNI C5B C4B C3B 126.000 3.000 -PNI NB C4B C3B 108.000 3.000 -PNI C4B NB NI 109.500 3.000 -PNI C4B NB C1B 109.500 3.000 -PNI NI NB C1B 109.500 3.000 -PNI C4B C3B H3B 126.000 3.000 -PNI C4B C3B C2B 108.000 3.000 -PNI H3B C3B C2B 126.000 3.000 -PNI C3B C2B H2B 126.000 3.000 -PNI C3B C2B C1B 108.000 3.000 -PNI H2B C2B C1B 126.000 3.000 -PNI C2B C1B C5A 126.000 3.000 -PNI C2B C1B NB 108.000 3.000 -PNI C5A C1B NB 108.000 3.000 -PNI C1B C5A C4A 120.000 3.000 -PNI C1B C5A C6A 120.000 3.000 -PNI C4A C5A C6A 120.000 3.000 -PNI C5A C4A C3A 126.000 3.000 -PNI C5A C4A NA 108.000 3.000 -PNI C3A C4A NA 108.000 3.000 -PNI C4A C3A H3A 126.000 3.000 -PNI C4A C3A C2A 108.000 3.000 -PNI H3A C3A C2A 126.000 3.000 -PNI C3A C2A H2A 126.000 3.000 -PNI C3A C2A C1A 108.000 3.000 -PNI H2A C2A C1A 126.000 3.000 -PNI C4A NA NI 109.500 3.000 -PNI C4A NA C1A 109.500 3.000 -PNI NI NA C1A 109.500 3.000 -PNI C5A C6A C0A 120.000 3.000 -PNI C5A C6A C7A 120.000 3.000 -PNI C0A C6A C7A 120.000 3.000 -PNI C6A C0A H0A 120.000 3.000 -PNI C6A C0A C9A 120.000 3.000 -PNI H0A C0A C9A 120.000 3.000 -PNI C0A C9A H9A 120.000 3.000 -PNI C0A C9A NPA 120.000 3.000 -PNI H9A C9A NPA 120.000 3.000 -PNI C9A NPA CMA 120.000 3.000 -PNI C9A NPA C8A 120.000 3.000 -PNI CMA NPA C8A 120.000 3.000 -PNI NPA CMA HMA3 109.470 3.000 -PNI NPA CMA HMA2 109.470 3.000 -PNI NPA CMA HMA1 109.470 3.000 -PNI HMA3 CMA HMA2 109.470 3.000 -PNI HMA3 CMA HMA1 109.470 3.000 -PNI HMA2 CMA HMA1 109.470 3.000 -PNI NPA C8A H8A 120.000 3.000 -PNI NPA C8A C7A 120.000 3.000 -PNI H8A C8A C7A 120.000 3.000 -PNI C8A C7A H7A 120.000 3.000 -PNI C8A C7A C6A 120.000 3.000 -PNI H7A C7A C6A 120.000 3.000 +PNI C1A NA C4A 106.256 1.50 +PNI NA C1A C2A 108.433 1.50 +PNI NA C1A C5D 122.598 3.00 +PNI C2A C1A C5D 128.970 3.00 +PNI C1A C2A C3A 108.440 3.00 +PNI C1A C2A H2A 125.316 3.00 +PNI C3A C2A H2A 126.244 1.50 +PNI C2A C3A C4A 108.440 3.00 +PNI C2A C3A H3A 126.244 1.50 +PNI C4A C3A H3A 125.316 3.00 +PNI NA C4A C3A 108.433 1.50 +PNI NA C4A C5A 122.598 3.00 +PNI C3A C4A C5A 128.970 3.00 +PNI C4A C5A C6A 119.204 3.00 +PNI C4A C5A C1B 121.591 3.00 +PNI C6A C5A C1B 119.204 3.00 +PNI C5A C6A C7A 121.225 1.50 +PNI C5A C6A C0A 121.225 1.50 +PNI C7A C6A C0A 117.550 1.50 +PNI C6A C7A C8A 120.298 1.50 +PNI C6A C7A H7A 120.019 1.50 +PNI C8A C7A H7A 119.682 1.50 +PNI C7A C8A NPA 120.828 1.50 +PNI C7A C8A H8A 119.789 1.50 +PNI NPA C8A H8A 119.383 1.50 +PNI C8A NPA C9A 120.198 1.50 +PNI C8A NPA CMA 119.901 1.50 +PNI C9A NPA CMA 119.901 1.50 +PNI NPA C9A C0A 120.828 1.50 +PNI NPA C9A H9A 119.383 1.50 +PNI C0A C9A H9A 119.789 1.50 +PNI C6A C0A C9A 120.298 1.50 +PNI C6A C0A H0A 120.019 1.50 +PNI C9A C0A H0A 119.682 1.50 +PNI NPA CMA HMA1 109.504 1.50 +PNI NPA CMA HMA2 109.504 1.50 +PNI NPA CMA HMA3 109.504 1.50 +PNI HMA1 CMA HMA2 109.444 1.72 +PNI HMA1 CMA HMA3 109.444 1.72 +PNI HMA2 CMA HMA3 109.444 1.72 +PNI C1B NB C4B 106.256 1.50 +PNI C5A C1B NB 122.598 3.00 +PNI C5A C1B C2B 128.970 3.00 +PNI NB C1B C2B 108.433 1.50 +PNI C1B C2B C3B 108.440 3.00 +PNI C1B C2B H2B 125.316 3.00 +PNI C3B C2B H2B 126.244 1.50 +PNI C2B C3B C4B 108.440 3.00 +PNI C2B C3B H3B 126.244 1.50 +PNI C4B C3B H3B 125.316 3.00 +PNI NB C4B C3B 108.433 1.50 +PNI NB C4B C5B 122.598 3.00 +PNI C3B C4B C5B 128.970 3.00 +PNI C4B C5B C6B 119.204 3.00 +PNI C4B C5B C1C 121.591 3.00 +PNI C6B C5B C1C 119.204 3.00 +PNI C5B C6B C7B 121.225 1.50 +PNI C5B C6B C0B 121.225 1.50 +PNI C7B C6B C0B 117.550 1.50 +PNI C6B C7B C8B 120.298 1.50 +PNI C6B C7B H7B 120.019 1.50 +PNI C8B C7B H7B 119.682 1.50 +PNI C7B C8B NPB 120.828 1.50 +PNI C7B C8B H8B 119.789 1.50 +PNI NPB C8B H8B 119.383 1.50 +PNI C8B NPB C9B 120.198 1.50 +PNI C8B NPB CMB 119.901 1.50 +PNI C9B NPB CMB 119.901 1.50 +PNI NPB C9B C0B 120.828 1.50 +PNI NPB C9B H9B 119.383 1.50 +PNI C0B C9B H9B 119.789 1.50 +PNI C6B C0B C9B 120.298 1.50 +PNI C6B C0B H0B 120.019 1.50 +PNI C9B C0B H0B 119.682 1.50 +PNI NPB CMB HMB1 109.504 1.50 +PNI NPB CMB HMB2 109.504 1.50 +PNI NPB CMB HMB3 109.504 1.50 +PNI HMB1 CMB HMB2 109.444 1.72 +PNI HMB1 CMB HMB3 109.444 1.72 +PNI HMB2 CMB HMB3 109.444 1.72 +PNI C1C NC C4C 106.256 1.50 +PNI C5B C1C NC 122.598 3.00 +PNI C5B C1C C2C 128.970 3.00 +PNI NC C1C C2C 108.433 1.50 +PNI C1C C2C C3C 108.440 3.00 +PNI C1C C2C H2C 125.316 3.00 +PNI C3C C2C H2C 126.244 1.50 +PNI C2C C3C C4C 108.440 3.00 +PNI C2C C3C H3C 126.244 1.50 +PNI C4C C3C H3C 125.316 3.00 +PNI NC C4C C3C 108.433 1.50 +PNI NC C4C C5C 122.598 3.00 +PNI C3C C4C C5C 128.970 3.00 +PNI C4C C5C C6C 119.204 3.00 +PNI C4C C5C C1D 121.591 3.00 +PNI C6C C5C C1D 119.204 3.00 +PNI C5C C6C C7C 121.225 1.50 +PNI C5C C6C C0C 121.225 1.50 +PNI C7C C6C C0C 117.550 1.50 +PNI C6C C7C C8C 120.298 1.50 +PNI C6C C7C H7C 120.019 1.50 +PNI C8C C7C H7C 119.682 1.50 +PNI C7C C8C NPC 120.828 1.50 +PNI C7C C8C H8C 119.789 1.50 +PNI NPC C8C H8C 119.383 1.50 +PNI C8C NPC C9C 120.198 1.50 +PNI C8C NPC CMC 119.901 1.50 +PNI C9C NPC CMC 119.901 1.50 +PNI NPC C9C C0C 120.828 1.50 +PNI NPC C9C H9C 119.383 1.50 +PNI C0C C9C H9C 119.789 1.50 +PNI C6C C0C C9C 120.298 1.50 +PNI C6C C0C H0C 120.019 1.50 +PNI C9C C0C H0C 119.682 1.50 +PNI NPC CMC HMC1 109.504 1.50 +PNI NPC CMC HMC2 109.504 1.50 +PNI NPC CMC HMC3 109.504 1.50 +PNI HMC1 CMC HMC2 109.444 1.72 +PNI HMC1 CMC HMC3 109.444 1.72 +PNI HMC2 CMC HMC3 109.444 1.72 +PNI C1D ND C4D 106.256 1.50 +PNI C5C C1D ND 122.598 3.00 +PNI C5C C1D C2D 128.970 3.00 +PNI ND C1D C2D 108.433 1.50 +PNI C1D C2D C3D 108.440 3.00 +PNI C1D C2D H2D 125.316 3.00 +PNI C3D C2D H2D 126.244 1.50 +PNI C2D C3D C4D 108.440 3.00 +PNI C2D C3D H3D 126.244 1.50 +PNI C4D C3D H3D 125.316 3.00 +PNI ND C4D C3D 108.433 1.50 +PNI ND C4D C5D 122.598 3.00 +PNI C3D C4D C5D 128.970 3.00 +PNI C1A C5D C4D 121.591 3.00 +PNI C1A C5D C6D 119.204 3.00 +PNI C4D C5D C6D 119.204 3.00 +PNI C5D C6D C7D 121.225 1.50 +PNI C5D C6D C0D 121.225 1.50 +PNI C7D C6D C0D 117.550 1.50 +PNI C6D C7D C8D 120.298 1.50 +PNI C6D C7D H7D 120.019 1.50 +PNI C8D C7D H7D 119.682 1.50 +PNI C7D C8D NPD 120.828 1.50 +PNI C7D C8D H8D 119.789 1.50 +PNI NPD C8D H8D 119.383 1.50 +PNI C0D C9D NPD 120.828 1.50 +PNI C0D C9D H9D 119.789 1.50 +PNI NPD C9D H9D 119.383 1.50 +PNI C6D C0D C9D 120.298 1.50 +PNI C6D C0D H0D 120.019 1.50 +PNI C9D C0D H0D 119.682 1.50 +PNI NPD CMD HMD1 109.504 1.50 +PNI NPD CMD HMD2 109.504 1.50 +PNI NPD CMD HMD3 109.504 1.50 +PNI HMD1 CMD HMD2 109.444 1.72 +PNI HMD1 CMD HMD3 109.444 1.72 +PNI HMD2 CMD HMD3 109.444 1.72 +PNI C8D NPD C9D 120.198 1.50 +PNI C8D NPD CMD 119.901 1.50 +PNI C9D NPD CMD 119.901 1.50 +PNI NB NI NC 90.0 5.0 +PNI NB NI NA 90.0 5.0 +PNI NB NI ND 180.0 5.0 +PNI NC NI NA 180.0 5.0 +PNI NC NI ND 90.0 5.0 +PNI NA NI ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -519,165 +607,332 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PNI var_1 HMD3 CMD NPD C9D -119.951 20.000 1 -PNI CONST_1 CMD NPD C8D C7D 180.000 0.000 0 -PNI CONST_2 NPD C8D C7D C6D 0.000 0.000 0 -PNI CONST_3 CMD NPD C9D C0D 180.000 0.000 0 -PNI CONST_4 NPD C9D C0D C6D 0.000 0.000 0 -PNI CONST_5 C9D C0D C6D C5D 180.000 0.000 0 -PNI CONST_6 C0D C6D C7D C8D 0.000 0.000 0 -PNI CONST_7 C0D C6D C5D C4D -23.955 0.000 0 -PNI var_2 C6D C5D C1A NA -177.809 20.000 1 -PNI CONST_8 C5D C1A C2A C3A 180.000 0.000 0 -PNI var_3 C6D C5D C4D C3D -2.729 20.000 1 -PNI var_4 C5D C4D ND NI -24.560 20.000 1 -PNI CONST_9 C4D ND C1D C2D 32.796 0.000 0 -PNI var_5 C4D ND NI NA 10.166 20.000 1 -PNI var_6 ND NI NA C4A -144.213 20.000 1 -PNI var_7 ND NI NB C4B -104.615 20.000 1 -PNI var_8 ND NI NC C4C -7.777 20.000 1 -PNI CONST_10 C5D C4D C3D C2D 180.000 0.000 0 -PNI CONST_11 C4D C3D C2D C1D 3.529 0.000 0 -PNI CONST_12 C3D C2D C1D C5C 180.000 0.000 0 -PNI var_9 C2D C1D C5C C4C -174.544 20.000 1 -PNI CONST_13 C1D C5C C6C C0C 159.322 0.000 0 -PNI CONST_14 C5C C6C C7C C8C 180.000 0.000 0 -PNI CONST_15 C5C C6C C0C C9C 180.000 0.000 0 -PNI CONST_16 C6C C0C C9C NPC 0.000 0.000 0 -PNI CONST_17 C0C C9C NPC C8C 0.000 0.000 0 -PNI var_10 C9C NPC CMC HMC1 0.026 20.000 1 -PNI CONST_18 C9C NPC C8C C7C 0.000 0.000 0 -PNI CONST_19 NPC C8C C7C C6C 0.000 0.000 0 -PNI var_11 C1D C5C C4C C3C -177.845 20.000 1 -PNI var_12 C5C C4C NC NI 20.199 20.000 1 -PNI CONST_20 C4C NC C1C C2C -32.274 0.000 0 -PNI CONST_21 C5C C4C C3C C2C 180.000 0.000 0 -PNI CONST_22 C4C C3C C2C C1C -3.108 0.000 0 -PNI CONST_23 C3C C2C C1C C5B 180.000 0.000 0 -PNI var_13 C2C C1C C5B C4B 172.265 20.000 1 -PNI CONST_24 C1C C5B C6B C0B -159.760 0.000 0 -PNI CONST_25 C5B C6B C7B C8B 180.000 0.000 0 -PNI CONST_26 C5B C6B C0B C9B 180.000 0.000 0 -PNI CONST_27 C6B C0B C9B NPB 0.000 0.000 0 -PNI CONST_28 C0B C9B NPB C8B 0.000 0.000 0 -PNI var_14 C9B NPB CMB HMB1 0.022 20.000 1 -PNI CONST_29 C9B NPB C8B C7B 0.000 0.000 0 -PNI CONST_30 NPB C8B C7B C6B 0.000 0.000 0 -PNI var_15 C1C C5B C4B C3B 176.654 20.000 1 -PNI var_16 C5B C4B NB NI -20.485 20.000 1 -PNI CONST_31 C4B NB C1B C2B 28.931 0.000 0 -PNI CONST_32 C5B C4B C3B C2B 180.000 0.000 0 -PNI CONST_33 C4B C3B C2B C1B -0.646 0.000 0 -PNI CONST_34 C3B C2B C1B C5A 180.000 0.000 0 -PNI var_17 C2B C1B C5A C6A 9.524 20.000 1 -PNI var_18 C1B C5A C4A NA -7.782 20.000 1 -PNI CONST_35 C5A C4A C3A C2A 180.000 0.000 0 -PNI CONST_36 C4A C3A C2A C1A 4.010 0.000 0 -PNI var_19 C5A C4A NA NI 13.220 20.000 1 -PNI CONST_37 C4A NA C1A C5D 139.229 0.000 0 -PNI CONST_38 C1B C5A C6A C0A 159.311 0.000 0 -PNI CONST_39 C5A C6A C7A C8A 180.000 0.000 0 -PNI CONST_40 C5A C6A C0A C9A 180.000 0.000 0 -PNI CONST_41 C6A C0A C9A NPA 0.000 0.000 0 -PNI CONST_42 C0A C9A NPA C8A 0.000 0.000 0 -PNI var_20 C9A NPA CMA HMA1 -0.230 20.000 1 -PNI CONST_43 C9A NPA C8A C7A 0.000 0.000 0 -PNI CONST_44 NPA C8A C7A C6A 0.000 0.000 0 +PNI const_81 C2A C1A NA C4A 0.000 0.0 1 +PNI const_137 C3A C4A NA C1A 0.000 0.0 1 +PNI sp2_sp2_17 C6A C0A C9A NPA 0.000 5.0 1 +PNI sp2_sp2_20 H0A C0A C9A H9A 0.000 5.0 1 +PNI const_95 C2B C1B NB C4B 0.000 0.0 1 +PNI const_159 C3B C4B NB C1B 0.000 0.0 1 +PNI const_97 NB C1B C2B C3B 0.000 0.0 1 +PNI const_100 C5A C1B C2B H2B 0.000 0.0 1 +PNI const_101 C1B C2B C3B C4B 0.000 0.0 1 +PNI const_104 H2B C2B C3B H3B 0.000 0.0 1 +PNI const_105 C2B C3B C4B NB 0.000 0.0 1 +PNI const_108 H3B C3B C4B C5B 0.000 0.0 1 +PNI sp2_sp2_161 C3B C4B C5B C6B 180.000 5.0 2 +PNI sp2_sp2_164 NB C4B C5B C1C 180.000 5.0 2 +PNI sp2_sp2_165 C4B C5B C6B C7B 180.000 5.0 2 +PNI sp2_sp2_168 C1C C5B C6B C0B 180.000 5.0 2 +PNI sp2_sp2_169 C2C C1C C5B C4B 180.000 5.0 2 +PNI sp2_sp2_172 NC C1C C5B C6B 180.000 5.0 2 +PNI sp2_sp2_21 C0B C6B C7B C8B 0.000 5.0 1 +PNI sp2_sp2_24 C5B C6B C7B H7B 0.000 5.0 1 +PNI sp2_sp2_173 C9B C0B C6B C7B 0.000 5.0 1 +PNI sp2_sp2_176 H0B C0B C6B C5B 0.000 5.0 1 +PNI const_83 NA C1A C2A C3A 0.000 0.0 1 +PNI const_86 C5D C1A C2A H2A 0.000 0.0 1 +PNI sp2_sp2_139 C2A C1A C5D C4D 180.000 5.0 2 +PNI sp2_sp2_142 NA C1A C5D C6D 180.000 5.0 2 +PNI sp2_sp2_25 C6B C7B C8B NPB 0.000 5.0 1 +PNI sp2_sp2_28 H7B C7B C8B H8B 0.000 5.0 1 +PNI sp2_sp2_29 C7B C8B NPB C9B 0.000 5.0 1 +PNI sp2_sp2_32 H8B C8B NPB CMB 0.000 5.0 1 +PNI sp2_sp2_33 C0B C9B NPB C8B 0.000 5.0 1 +PNI sp2_sp2_36 H9B C9B NPB CMB 0.000 5.0 1 +PNI sp2_sp3_7 C8B NPB CMB HMB1 150.000 20.0 6 +PNI sp2_sp2_37 C6B C0B C9B NPB 0.000 5.0 1 +PNI sp2_sp2_40 H0B C0B C9B H9B 0.000 5.0 1 +PNI const_109 C2C C1C NC C4C 0.000 0.0 1 +PNI const_177 C3C C4C NC C1C 0.000 0.0 1 +PNI const_111 NC C1C C2C C3C 0.000 0.0 1 +PNI const_114 C5B C1C C2C H2C 0.000 0.0 1 +PNI const_115 C1C C2C C3C C4C 0.000 0.0 1 +PNI const_118 H2C C2C C3C H3C 0.000 0.0 1 +PNI const_119 C2C C3C C4C NC 0.000 0.0 1 +PNI const_122 H3C C3C C4C C5C 0.000 0.0 1 +PNI const_87 C1A C2A C3A C4A 0.000 0.0 1 +PNI const_90 H2A C2A C3A H3A 0.000 0.0 1 +PNI sp2_sp2_179 C3C C4C C5C C6C 180.000 5.0 2 +PNI sp2_sp2_182 NC C4C C5C C1D 180.000 5.0 2 +PNI sp2_sp2_183 C4C C5C C6C C7C 180.000 5.0 2 +PNI sp2_sp2_186 C1D C5C C6C C0C 180.000 5.0 2 +PNI sp2_sp2_187 C2D C1D C5C C4C 180.000 5.0 2 +PNI sp2_sp2_190 ND C1D C5C C6C 180.000 5.0 2 +PNI sp2_sp2_41 C0C C6C C7C C8C 0.000 5.0 1 +PNI sp2_sp2_44 C5C C6C C7C H7C 0.000 5.0 1 +PNI sp2_sp2_191 C9C C0C C6C C7C 0.000 5.0 1 +PNI sp2_sp2_194 H0C C0C C6C C5C 0.000 5.0 1 +PNI sp2_sp2_45 C6C C7C C8C NPC 0.000 5.0 1 +PNI sp2_sp2_48 H7C C7C C8C H8C 0.000 5.0 1 +PNI sp2_sp2_49 C7C C8C NPC C9C 0.000 5.0 1 +PNI sp2_sp2_52 H8C C8C NPC CMC 0.000 5.0 1 +PNI sp2_sp2_53 C0C C9C NPC C8C 0.000 5.0 1 +PNI sp2_sp2_56 H9C C9C NPC CMC 0.000 5.0 1 +PNI sp2_sp3_13 C8C NPC CMC HMC1 150.000 20.0 6 +PNI sp2_sp2_57 C6C C0C C9C NPC 0.000 5.0 1 +PNI sp2_sp2_60 H0C C0C C9C H9C 0.000 5.0 1 +PNI const_123 C2D C1D ND C4D 0.000 0.0 1 +PNI const_195 C3D C4D ND C1D 0.000 0.0 1 +PNI const_91 C2A C3A C4A NA 0.000 0.0 1 +PNI const_94 H3A C3A C4A C5A 0.000 0.0 1 +PNI const_125 ND C1D C2D C3D 0.000 0.0 1 +PNI const_128 C5C C1D C2D H2D 0.000 0.0 1 +PNI const_129 C1D C2D C3D C4D 0.000 0.0 1 +PNI const_132 H2D C2D C3D H3D 0.000 0.0 1 +PNI const_133 C2D C3D C4D ND 0.000 0.0 1 +PNI const_136 H3D C3D C4D C5D 0.000 0.0 1 +PNI sp2_sp2_197 C3D C4D C5D C1A 180.000 5.0 2 +PNI sp2_sp2_200 ND C4D C5D C6D 180.000 5.0 2 +PNI sp2_sp2_201 C1A C5D C6D C7D 180.000 5.0 2 +PNI sp2_sp2_204 C4D C5D C6D C0D 180.000 5.0 2 +PNI sp2_sp2_61 C0D C6D C7D C8D 0.000 5.0 1 +PNI sp2_sp2_64 C5D C6D C7D H7D 0.000 5.0 1 +PNI sp2_sp2_205 C9D C0D C6D C7D 0.000 5.0 1 +PNI sp2_sp2_208 H0D C0D C6D C5D 0.000 5.0 1 +PNI sp2_sp2_65 C6D C7D C8D NPD 0.000 5.0 1 +PNI sp2_sp2_68 H7D C7D C8D H8D 0.000 5.0 1 +PNI sp2_sp2_69 C7D C8D NPD C9D 0.000 5.0 1 +PNI sp2_sp2_72 H8D C8D NPD CMD 0.000 5.0 1 +PNI sp2_sp2_77 C6D C0D C9D NPD 0.000 5.0 1 +PNI sp2_sp2_80 H0D C0D C9D H9D 0.000 5.0 1 +PNI sp2_sp2_73 C0D C9D NPD C8D 0.000 5.0 1 +PNI sp2_sp2_76 H9D C9D NPD CMD 0.000 5.0 1 +PNI sp2_sp2_143 C3A C4A C5A C6A 180.000 5.0 2 +PNI sp2_sp2_146 NA C4A C5A C1B 180.000 5.0 2 +PNI sp2_sp3_19 C8D NPD CMD HMD1 150.000 20.0 6 +PNI sp2_sp2_151 C2B C1B C5A C4A 180.000 5.0 2 +PNI sp2_sp2_154 NB C1B C5A C6A 180.000 5.0 2 +PNI sp2_sp2_147 C4A C5A C6A C7A 180.000 5.0 2 +PNI sp2_sp2_150 C1B C5A C6A C0A 180.000 5.0 2 +PNI sp2_sp2_155 C9A C0A C6A C7A 0.000 5.0 1 +PNI sp2_sp2_158 H0A C0A C6A C5A 0.000 5.0 1 +PNI sp2_sp2_1 C0A C6A C7A C8A 0.000 5.0 1 +PNI sp2_sp2_4 C5A C6A C7A H7A 0.000 5.0 1 +PNI sp2_sp2_5 C6A C7A C8A NPA 0.000 5.0 1 +PNI sp2_sp2_8 H7A C7A C8A H8A 0.000 5.0 1 +PNI sp2_sp2_9 C7A C8A NPA C9A 0.000 5.0 1 +PNI sp2_sp2_12 H8A C8A NPA CMA 0.000 5.0 1 +PNI sp2_sp2_13 C0A C9A NPA C8A 0.000 5.0 1 +PNI sp2_sp2_16 H9A C9A NPA CMA 0.000 5.0 1 +PNI sp2_sp3_1 C8A NPA CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PNI plan-1 C1A 0.020 -PNI plan-1 NA 0.020 -PNI plan-1 C2A 0.020 -PNI plan-1 C5D 0.020 -PNI plan-1 C3A 0.020 -PNI plan-1 C4A 0.020 -PNI plan-1 H2A 0.020 -PNI plan-1 H3A 0.020 -PNI plan-1 C5A 0.020 -PNI plan-2 C5A 0.020 -PNI plan-2 C4A 0.020 -PNI plan-2 C6A 0.020 -PNI plan-2 C1B 0.020 -PNI plan-2 C7A 0.020 -PNI plan-2 C0A 0.020 -PNI plan-2 C8A 0.020 -PNI plan-2 NPA 0.020 -PNI plan-2 C9A 0.020 -PNI plan-2 H7A 0.020 -PNI plan-2 H8A 0.020 -PNI plan-2 CMA 0.020 -PNI plan-2 H9A 0.020 -PNI plan-2 H0A 0.020 -PNI plan-3 C1B 0.020 -PNI plan-3 C5A 0.020 -PNI plan-3 NB 0.020 -PNI plan-3 C2B 0.020 -PNI plan-3 C3B 0.020 -PNI plan-3 C4B 0.020 -PNI plan-3 H2B 0.020 -PNI plan-3 H3B 0.020 -PNI plan-3 C5B 0.020 -PNI plan-4 C5B 0.020 -PNI plan-4 C4B 0.020 -PNI plan-4 C6B 0.020 -PNI plan-4 C1C 0.020 -PNI plan-4 C7B 0.020 -PNI plan-4 C0B 0.020 -PNI plan-4 C8B 0.020 -PNI plan-4 NPB 0.020 -PNI plan-4 C9B 0.020 -PNI plan-4 H7B 0.020 -PNI plan-4 H8B 0.020 -PNI plan-4 CMB 0.020 -PNI plan-4 H9B 0.020 -PNI plan-4 H0B 0.020 -PNI plan-5 C1C 0.020 -PNI plan-5 C5B 0.020 -PNI plan-5 NC 0.020 -PNI plan-5 C2C 0.020 -PNI plan-5 C3C 0.020 -PNI plan-5 C4C 0.020 -PNI plan-5 H2C 0.020 -PNI plan-5 H3C 0.020 -PNI plan-5 C5C 0.020 -PNI plan-6 C5C 0.020 -PNI plan-6 C4C 0.020 -PNI plan-6 C6C 0.020 -PNI plan-6 C1D 0.020 -PNI plan-6 C7C 0.020 -PNI plan-6 C0C 0.020 -PNI plan-6 C8C 0.020 -PNI plan-6 NPC 0.020 -PNI plan-6 C9C 0.020 -PNI plan-6 H7C 0.020 -PNI plan-6 H8C 0.020 -PNI plan-6 CMC 0.020 -PNI plan-6 H9C 0.020 -PNI plan-6 H0C 0.020 -PNI plan-7 C1D 0.020 -PNI plan-7 C5C 0.020 -PNI plan-7 ND 0.020 -PNI plan-7 C2D 0.020 -PNI plan-7 C3D 0.020 -PNI plan-7 C4D 0.020 -PNI plan-7 H2D 0.020 -PNI plan-7 H3D 0.020 -PNI plan-7 C5D 0.020 -PNI plan-8 C5D 0.020 -PNI plan-8 C1A 0.020 -PNI plan-8 C4D 0.020 -PNI plan-8 C6D 0.020 -PNI plan-8 C7D 0.020 -PNI plan-8 C0D 0.020 -PNI plan-8 C8D 0.020 -PNI plan-8 C9D 0.020 -PNI plan-8 NPD 0.020 -PNI plan-8 H7D 0.020 -PNI plan-8 H8D 0.020 -PNI plan-8 H9D 0.020 -PNI plan-8 H0D 0.020 -PNI plan-8 CMD 0.020 +PNI plan-1 C1A 0.020 +PNI plan-1 C2A 0.020 +PNI plan-1 C3A 0.020 +PNI plan-1 C4A 0.020 +PNI plan-1 C5A 0.020 +PNI plan-1 C5D 0.020 +PNI plan-1 H2A 0.020 +PNI plan-1 H3A 0.020 +PNI plan-1 NA 0.020 +PNI plan-2 C1B 0.020 +PNI plan-2 C2B 0.020 +PNI plan-2 C3B 0.020 +PNI plan-2 C4B 0.020 +PNI plan-2 C5A 0.020 +PNI plan-2 C5B 0.020 +PNI plan-2 H2B 0.020 +PNI plan-2 H3B 0.020 +PNI plan-2 NB 0.020 +PNI plan-3 C1C 0.020 +PNI plan-3 C2C 0.020 +PNI plan-3 C3C 0.020 +PNI plan-3 C4C 0.020 +PNI plan-3 C5B 0.020 +PNI plan-3 C5C 0.020 +PNI plan-3 H2C 0.020 +PNI plan-3 H3C 0.020 +PNI plan-3 NC 0.020 +PNI plan-4 C1D 0.020 +PNI plan-4 C2D 0.020 +PNI plan-4 C3D 0.020 +PNI plan-4 C4D 0.020 +PNI plan-4 C5C 0.020 +PNI plan-4 C5D 0.020 +PNI plan-4 H2D 0.020 +PNI plan-4 H3D 0.020 +PNI plan-4 ND 0.020 +PNI plan-5 C1B 0.020 +PNI plan-5 C4A 0.020 +PNI plan-5 C5A 0.020 +PNI plan-5 C6A 0.020 +PNI plan-6 C0A 0.020 +PNI plan-6 C5A 0.020 +PNI plan-6 C6A 0.020 +PNI plan-6 C7A 0.020 +PNI plan-7 C6A 0.020 +PNI plan-7 C7A 0.020 +PNI plan-7 C8A 0.020 +PNI plan-7 H7A 0.020 +PNI plan-8 C7A 0.020 +PNI plan-8 C8A 0.020 +PNI plan-8 H8A 0.020 +PNI plan-8 NPA 0.020 +PNI plan-9 C8A 0.020 +PNI plan-9 C9A 0.020 +PNI plan-9 CMA 0.020 +PNI plan-9 NPA 0.020 +PNI plan-10 C0A 0.020 +PNI plan-10 C9A 0.020 +PNI plan-10 H9A 0.020 +PNI plan-10 NPA 0.020 +PNI plan-11 C0A 0.020 +PNI plan-11 C6A 0.020 +PNI plan-11 C9A 0.020 +PNI plan-11 H0A 0.020 +PNI plan-12 C1C 0.020 +PNI plan-12 C4B 0.020 +PNI plan-12 C5B 0.020 +PNI plan-12 C6B 0.020 +PNI plan-13 C0B 0.020 +PNI plan-13 C5B 0.020 +PNI plan-13 C6B 0.020 +PNI plan-13 C7B 0.020 +PNI plan-14 C6B 0.020 +PNI plan-14 C7B 0.020 +PNI plan-14 C8B 0.020 +PNI plan-14 H7B 0.020 +PNI plan-15 C7B 0.020 +PNI plan-15 C8B 0.020 +PNI plan-15 H8B 0.020 +PNI plan-15 NPB 0.020 +PNI plan-16 C8B 0.020 +PNI plan-16 C9B 0.020 +PNI plan-16 CMB 0.020 +PNI plan-16 NPB 0.020 +PNI plan-17 C0B 0.020 +PNI plan-17 C9B 0.020 +PNI plan-17 H9B 0.020 +PNI plan-17 NPB 0.020 +PNI plan-18 C0B 0.020 +PNI plan-18 C6B 0.020 +PNI plan-18 C9B 0.020 +PNI plan-18 H0B 0.020 +PNI plan-19 C1D 0.020 +PNI plan-19 C4C 0.020 +PNI plan-19 C5C 0.020 +PNI plan-19 C6C 0.020 +PNI plan-20 C0C 0.020 +PNI plan-20 C5C 0.020 +PNI plan-20 C6C 0.020 +PNI plan-20 C7C 0.020 +PNI plan-21 C6C 0.020 +PNI plan-21 C7C 0.020 +PNI plan-21 C8C 0.020 +PNI plan-21 H7C 0.020 +PNI plan-22 C7C 0.020 +PNI plan-22 C8C 0.020 +PNI plan-22 H8C 0.020 +PNI plan-22 NPC 0.020 +PNI plan-23 C8C 0.020 +PNI plan-23 C9C 0.020 +PNI plan-23 CMC 0.020 +PNI plan-23 NPC 0.020 +PNI plan-24 C0C 0.020 +PNI plan-24 C9C 0.020 +PNI plan-24 H9C 0.020 +PNI plan-24 NPC 0.020 +PNI plan-25 C0C 0.020 +PNI plan-25 C6C 0.020 +PNI plan-25 C9C 0.020 +PNI plan-25 H0C 0.020 +PNI plan-26 C1A 0.020 +PNI plan-26 C4D 0.020 +PNI plan-26 C5D 0.020 +PNI plan-26 C6D 0.020 +PNI plan-27 C0D 0.020 +PNI plan-27 C5D 0.020 +PNI plan-27 C6D 0.020 +PNI plan-27 C7D 0.020 +PNI plan-28 C6D 0.020 +PNI plan-28 C7D 0.020 +PNI plan-28 C8D 0.020 +PNI plan-28 H7D 0.020 +PNI plan-29 C7D 0.020 +PNI plan-29 C8D 0.020 +PNI plan-29 H8D 0.020 +PNI plan-29 NPD 0.020 +PNI plan-30 C0D 0.020 +PNI plan-30 C9D 0.020 +PNI plan-30 H9D 0.020 +PNI plan-30 NPD 0.020 +PNI plan-31 C0D 0.020 +PNI plan-31 C6D 0.020 +PNI plan-31 C9D 0.020 +PNI plan-31 H0D 0.020 +PNI plan-32 C8D 0.020 +PNI plan-32 C9D 0.020 +PNI plan-32 CMD 0.020 +PNI plan-32 NPD 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PNI ring-1 NA YES +PNI ring-1 C1A YES +PNI ring-1 C2A YES +PNI ring-1 C3A YES +PNI ring-1 C4A YES +PNI ring-2 C6A NO +PNI ring-2 C7A NO +PNI ring-2 C8A NO +PNI ring-2 NPA NO +PNI ring-2 C9A NO +PNI ring-2 C0A NO +PNI ring-3 NB YES +PNI ring-3 C1B YES +PNI ring-3 C2B YES +PNI ring-3 C3B YES +PNI ring-3 C4B YES +PNI ring-4 C6B NO +PNI ring-4 C7B NO +PNI ring-4 C8B NO +PNI ring-4 NPB NO +PNI ring-4 C9B NO +PNI ring-4 C0B NO +PNI ring-5 NC YES +PNI ring-5 C1C YES +PNI ring-5 C2C YES +PNI ring-5 C3C YES +PNI ring-5 C4C YES +PNI ring-6 C6C NO +PNI ring-6 C7C NO +PNI ring-6 C8C NO +PNI ring-6 NPC NO +PNI ring-6 C9C NO +PNI ring-6 C0C NO +PNI ring-7 ND YES +PNI ring-7 C1D YES +PNI ring-7 C2D YES +PNI ring-7 C3D YES +PNI ring-7 C4D YES +PNI ring-8 C6D NO +PNI ring-8 C7D NO +PNI ring-8 C8D NO +PNI ring-8 C9D NO +PNI ring-8 C0D NO +PNI ring-8 NPD NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PNI acedrg 290 "dictionary generator" +PNI acedrg_database 12 "data source" +PNI rdkit 2019.09.1 "Chemoinformatics tool" +PNI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PNI servalcat 0.4.62 'optimization tool' diff --git a/p/PNQ.cif b/p/PNQ.cif index 92a5d28e64..67033f8770 100644 --- a/p/PNQ.cif +++ b/p/PNQ.cif @@ -7,52 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PNQ PNQ 'P-NITROPHENYL AMINOETHYLDIPHOSPHATE ' NON-POLYMER 34 25 . +PNQ PNQ "P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_PNQ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PNQ O4B O O -1.000 47.100 56.896 21.645 -PNQ N4 N N 1.000 46.463 56.277 20.865 -PNQ O4A O O 0.000 47.070 55.581 20.079 -PNQ C4 C CR6 0.000 44.971 56.244 20.947 -PNQ C5 C CR16 0.000 44.277 57.035 21.884 -PNQ H5 H H 0.000 44.808 57.643 22.606 -PNQ C6 C CR16 0.000 42.880 57.009 21.850 -PNQ H6 H H 0.000 42.312 57.601 22.557 -PNQ C3 C CR16 0.000 44.287 55.476 20.004 -PNQ H3 H H 0.000 44.851 54.855 19.319 -PNQ C2 C CR16 0.000 42.909 55.489 19.924 -PNQ H2 H H 0.000 42.390 54.957 19.136 -PNQ C1 C CR6 0.000 42.204 56.210 20.892 -PNQ NA3 N NH1 0.000 40.754 56.275 20.790 -PNQ HNA1 H H 0.000 40.278 55.801 20.036 -PNQ CA2 C CH2 0.000 40.052 56.963 21.696 -PNQ HA21 H H 0.000 40.169 58.036 21.534 -PNQ HA22 H H 0.000 40.383 56.711 22.706 -PNQ CA1 C CH2 0.000 38.581 56.578 21.528 -PNQ HA11 H H 0.000 37.929 57.208 22.137 -PNQ HA12 H H 0.000 38.410 55.529 21.779 -PNQ OE2 O O2 0.000 38.298 56.788 20.162 -PNQ PA P P 0.000 36.833 57.418 19.972 -PNQ OA1 O OP -0.500 36.488 57.234 18.542 -PNQ OA2 O OP -0.500 36.807 58.851 20.353 -PNQ OA3 O O2 0.000 35.807 56.602 20.895 -PNQ PB P P 0.000 34.216 56.722 20.997 -PNQ OB1 O OP -0.500 33.676 55.350 20.840 -PNQ OB2 O OP -0.500 33.717 57.660 19.962 -PNQ OB3 O O2 0.000 33.961 57.339 22.464 -PNQ BE BE BE 0.000 32.728 58.281 23.026 -PNQ F1 F F 0.000 31.479 57.470 23.358 -PNQ F2 F F 0.000 33.304 58.901 24.295 -PNQ F3 F F 0.000 32.428 59.285 21.903 +PNQ BE BE BE BE 4.00 33.108 57.924 22.402 +PNQ F1 F1 F F -1 31.702 57.986 23.050 +PNQ F2 F2 F F -1 34.168 58.009 23.529 +PNQ F3 F3 F F -1 33.260 59.142 21.451 +PNQ PB PB P P 0 34.149 56.493 20.408 +PNQ OB1 OB1 O O 0 34.324 55.107 19.819 +PNQ OB2 OB2 O OP -1 33.689 57.502 19.373 +PNQ OB3 OB3 O OP -1 33.257 56.485 21.637 +PNQ OA3 OA3 O O2 0 35.624 56.942 20.913 +PNQ PA PA P P 0 36.462 58.309 20.934 +PNQ OA1 OA1 O OP -1 36.124 59.125 19.740 +PNQ OA2 OA2 O O 0 36.325 58.951 22.267 +PNQ OE2 OE2 O O2 0 37.955 57.780 20.731 +PNQ NA3 NA3 N NH1 0 40.870 56.334 20.804 +PNQ CA2 CA2 C CH2 0 40.085 57.187 21.692 +PNQ CA1 CA1 C CH2 0 38.597 56.919 21.675 +PNQ C1 C1 C CR6 0 42.251 56.228 20.788 +PNQ C6 C6 C CR16 0 43.073 56.374 21.908 +PNQ C5 C5 C CR16 0 44.440 56.228 21.805 +PNQ C4 C4 C CR6 0 44.988 55.908 20.584 +PNQ C3 C3 C CR16 0 44.207 55.734 19.465 +PNQ C2 C2 C CR16 0 42.841 55.873 19.575 +PNQ N4 N4 N NH0 0 46.443 55.752 20.473 +PNQ O4A O4A O O 0 46.913 54.627 20.561 +PNQ O4B O4B O O 0 47.120 56.754 20.299 +PNQ HNA1 HNA1 H H 0 40.444 55.940 20.141 +PNQ HA21 HA21 H H 0 40.237 58.126 21.443 +PNQ HA22 HA22 H H 0 40.403 57.072 22.616 +PNQ HA11 HA11 H H 0 38.432 55.981 21.428 +PNQ HA12 HA12 H H 0 38.226 57.075 22.573 +PNQ H6 H6 H H 0 42.698 56.595 22.744 +PNQ H5 H5 H H 0 44.987 56.346 22.566 +PNQ H3 H3 H H 0 44.596 55.514 18.632 +PNQ H2 H2 H H 0 42.301 55.765 18.807 loop_ _chem_comp_tree.comp_id @@ -60,85 +62,124 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PNQ O4B n/a N4 START -PNQ N4 O4B C4 . -PNQ O4A N4 . . -PNQ C4 N4 C3 . -PNQ C5 C4 C6 . -PNQ H5 C5 . . -PNQ C6 C5 H6 . -PNQ H6 C6 . . -PNQ C3 C4 C2 . -PNQ H3 C3 . . -PNQ C2 C3 C1 . -PNQ H2 C2 . . -PNQ C1 C2 NA3 . -PNQ NA3 C1 CA2 . -PNQ HNA1 NA3 . . -PNQ CA2 NA3 CA1 . -PNQ HA21 CA2 . . -PNQ HA22 CA2 . . -PNQ CA1 CA2 OE2 . -PNQ HA11 CA1 . . -PNQ HA12 CA1 . . -PNQ OE2 CA1 PA . -PNQ PA OE2 OA3 . -PNQ OA1 PA . . -PNQ OA2 PA . . -PNQ OA3 PA PB . -PNQ PB OA3 OB3 . -PNQ OB1 PB . . -PNQ OB2 PB . . -PNQ OB3 PB BE . -PNQ BE OB3 F3 . -PNQ F1 BE . . -PNQ F2 BE . . -PNQ F3 BE . END -PNQ C1 C6 . ADD +PNQ O4B n/a N4 START +PNQ N4 O4B C4 . +PNQ O4A N4 . . +PNQ C4 N4 C3 . +PNQ C5 C4 C6 . +PNQ H5 C5 . . +PNQ C6 C5 H6 . +PNQ H6 C6 . . +PNQ C3 C4 C2 . +PNQ H3 C3 . . +PNQ C2 C3 C1 . +PNQ H2 C2 . . +PNQ C1 C2 NA3 . +PNQ NA3 C1 CA2 . +PNQ HNA1 NA3 . . +PNQ CA2 NA3 CA1 . +PNQ HA21 CA2 . . +PNQ HA22 CA2 . . +PNQ CA1 CA2 OE2 . +PNQ HA11 CA1 . . +PNQ HA12 CA1 . . +PNQ OE2 CA1 PA . +PNQ PA OE2 OA3 . +PNQ OA1 PA . . +PNQ OA2 PA . . +PNQ OA3 PA PB . +PNQ PB OA3 OB3 . +PNQ OB1 PB . . +PNQ OB2 PB . . +PNQ OB3 PB BE . +PNQ BE OB3 F3 . +PNQ F1 BE . . +PNQ F2 BE . . +PNQ F3 BE . END +PNQ C1 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PNQ F1 F +PNQ F2 F +PNQ F3 F +PNQ PB P(OP)(O)3 +PNQ OB1 O(PO3) +PNQ OB2 O(PO3) +PNQ OB3 O(PO3) +PNQ OA3 O(PO3)2 +PNQ PA P(OC)(OP)(O)2 +PNQ OA1 O(PO3) +PNQ OA2 O(PO3) +PNQ OE2 O(CCHH)(PO3) +PNQ NA3 N(C[6a]C[6a]2)(CCHH)(H) +PNQ CA2 C(NC[6a]H)(CHHO)(H)2 +PNQ CA1 C(CHHN)(OP)(H)2 +PNQ C1 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +PNQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +PNQ C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +PNQ C4 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,2|H<1>} +PNQ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +PNQ C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>} +PNQ N4 N(C[6a]C[6a]2)(O)2 +PNQ O4A O(NC[6a]O) +PNQ O4B O(NC[6a]O) +PNQ HNA1 H(NC[6a]C) +PNQ HA21 H(CCHN) +PNQ HA22 H(CCHN) +PNQ HA11 H(CCHO) +PNQ HA12 H(CCHO) +PNQ H6 H(C[6a]C[6a]2) +PNQ H5 H(C[6a]C[6a]2) +PNQ H3 H(C[6a]C[6a]2) +PNQ H2 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PNQ F1 BE single 1.765 0.020 1.765 0.020 -PNQ F2 BE single 1.765 0.020 1.765 0.020 -PNQ F3 BE single 1.765 0.020 1.765 0.020 -PNQ BE OB3 single 1.750 0.020 1.750 0.020 -PNQ OB1 PB deloc 1.510 0.020 1.510 0.020 -PNQ OB2 PB deloc 1.510 0.020 1.510 0.020 -PNQ OB3 PB single 1.610 0.020 1.610 0.020 -PNQ PB OA3 single 1.610 0.020 1.610 0.020 -PNQ OA3 PA single 1.610 0.020 1.610 0.020 -PNQ OA1 PA deloc 1.510 0.020 1.510 0.020 -PNQ OA2 PA deloc 1.510 0.020 1.510 0.020 -PNQ PA OE2 single 1.610 0.020 1.610 0.020 -PNQ OE2 CA1 single 1.426 0.020 1.426 0.020 -PNQ CA2 NA3 single 1.450 0.020 1.450 0.020 -PNQ NA3 C1 single 1.350 0.020 1.350 0.020 -PNQ HNA1 NA3 single 1.016 0.010 0.899 0.007 -PNQ CA1 CA2 single 1.524 0.020 1.524 0.020 -PNQ HA21 CA2 single 1.089 0.010 0.989 0.005 -PNQ HA22 CA2 single 1.089 0.010 0.989 0.005 -PNQ HA11 CA1 single 1.089 0.010 0.989 0.005 -PNQ HA12 CA1 single 1.089 0.010 0.989 0.005 -PNQ C1 C6 double 1.390 0.020 1.390 0.020 -PNQ C1 C2 single 1.390 0.020 1.390 0.020 -PNQ C6 C5 single 1.390 0.020 1.390 0.020 -PNQ H6 C6 single 1.082 0.013 0.975 0.010 -PNQ C5 C4 double 1.390 0.020 1.390 0.020 -PNQ H5 C5 single 1.082 0.013 0.975 0.010 -PNQ C3 C4 single 1.390 0.020 1.390 0.020 -PNQ C4 N4 single 1.400 0.020 1.400 0.020 -PNQ C2 C3 double 1.390 0.020 1.390 0.020 -PNQ H3 C3 single 1.082 0.013 0.975 0.010 -PNQ H2 C2 single 1.082 0.013 0.975 0.010 -PNQ O4A N4 double 1.220 0.020 1.220 0.020 -PNQ N4 O4B single 1.400 0.020 1.400 0.020 +PNQ BE F1 SING n 1.55 0.03 1.55 0.03 +PNQ BE F2 SING n 1.55 0.03 1.55 0.03 +PNQ BE F3 SING n 1.55 0.03 1.55 0.03 +PNQ BE OB3 SING n 1.63 0.03 1.63 0.03 +PNQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 +PNQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 +PNQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 +PNQ PB OA3 SINGLE n 1.620 0.0143 1.620 0.0143 +PNQ OA3 PA SINGLE n 1.601 0.0120 1.601 0.0120 +PNQ PA OA1 SINGLE n 1.485 0.0100 1.485 0.0100 +PNQ PA OA2 DOUBLE n 1.485 0.0100 1.485 0.0100 +PNQ PA OE2 SINGLE n 1.592 0.0137 1.592 0.0137 +PNQ OE2 CA1 SINGLE n 1.421 0.0188 1.421 0.0188 +PNQ NA3 CA2 SINGLE n 1.454 0.0100 1.454 0.0100 +PNQ NA3 C1 SINGLE n 1.360 0.0152 1.360 0.0152 +PNQ CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 +PNQ C1 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 +PNQ C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 +PNQ C6 C5 SINGLE y 1.378 0.0123 1.378 0.0123 +PNQ C5 C4 DOUBLE y 1.379 0.0120 1.379 0.0120 +PNQ C4 C3 SINGLE y 1.379 0.0120 1.379 0.0120 +PNQ C4 N4 SINGLE n 1.468 0.0122 1.468 0.0122 +PNQ C3 C2 DOUBLE y 1.378 0.0123 1.378 0.0123 +PNQ N4 O4A DOUBLE n 1.222 0.0124 1.222 0.0124 +PNQ N4 O4B DOUBLE n 1.222 0.0124 1.222 0.0124 +PNQ NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 +PNQ CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 +PNQ CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 +PNQ CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 +PNQ CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 +PNQ C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +PNQ C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 +PNQ C3 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +PNQ C2 H2 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ _chem_comp_angle.comp_id @@ -147,63 +188,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PNQ O4B N4 O4A 120.000 3.000 -PNQ O4B N4 C4 120.000 3.000 -PNQ O4A N4 C4 120.000 3.000 -PNQ N4 C4 C5 120.000 3.000 -PNQ N4 C4 C3 120.000 3.000 -PNQ C5 C4 C3 120.000 3.000 -PNQ C4 C5 H5 120.000 3.000 -PNQ C4 C5 C6 120.000 3.000 -PNQ H5 C5 C6 120.000 3.000 -PNQ C5 C6 H6 120.000 3.000 -PNQ C5 C6 C1 120.000 3.000 -PNQ H6 C6 C1 120.000 3.000 -PNQ C4 C3 H3 120.000 3.000 -PNQ C4 C3 C2 120.000 3.000 -PNQ H3 C3 C2 120.000 3.000 -PNQ C3 C2 H2 120.000 3.000 -PNQ C3 C2 C1 120.000 3.000 -PNQ H2 C2 C1 120.000 3.000 -PNQ C2 C1 NA3 120.000 3.000 -PNQ C2 C1 C6 120.000 3.000 -PNQ NA3 C1 C6 120.000 3.000 -PNQ C1 NA3 HNA1 120.000 3.000 -PNQ C1 NA3 CA2 120.000 3.000 -PNQ HNA1 NA3 CA2 118.500 3.000 -PNQ NA3 CA2 HA21 109.470 3.000 -PNQ NA3 CA2 HA22 109.470 3.000 -PNQ NA3 CA2 CA1 112.000 3.000 -PNQ HA21 CA2 HA22 107.900 3.000 -PNQ HA21 CA2 CA1 109.470 3.000 -PNQ HA22 CA2 CA1 109.470 3.000 -PNQ CA2 CA1 HA11 109.470 3.000 -PNQ CA2 CA1 HA12 109.470 3.000 -PNQ CA2 CA1 OE2 109.470 3.000 -PNQ HA11 CA1 HA12 107.900 3.000 -PNQ HA11 CA1 OE2 109.470 3.000 -PNQ HA12 CA1 OE2 109.470 3.000 -PNQ CA1 OE2 PA 120.500 3.000 -PNQ OE2 PA OA1 108.200 3.000 -PNQ OE2 PA OA2 108.200 3.000 -PNQ OE2 PA OA3 102.600 3.000 -PNQ OA1 PA OA2 119.900 3.000 -PNQ OA1 PA OA3 108.200 3.000 -PNQ OA2 PA OA3 108.200 3.000 -PNQ PA OA3 PB 120.500 3.000 -PNQ OA3 PB OB1 108.200 3.000 -PNQ OA3 PB OB2 108.200 3.000 -PNQ OA3 PB OB3 102.600 3.000 -PNQ OB1 PB OB2 119.900 3.000 -PNQ OB1 PB OB3 108.200 3.000 -PNQ OB2 PB OB3 108.200 3.000 -PNQ PB OB3 BE 120.000 3.000 -PNQ OB3 BE F1 120.000 3.000 -PNQ OB3 BE F2 120.000 3.000 -PNQ OB3 BE F3 120.000 3.000 -PNQ F1 BE F2 120.000 3.000 -PNQ F1 BE F3 120.000 3.000 -PNQ F2 BE F3 120.000 3.000 +PNQ BE OB3 PB 109.47 5.0 +PNQ OB1 PB OB2 112.609 3.00 +PNQ OB1 PB OB3 112.609 3.00 +PNQ OB1 PB OA3 106.004 3.00 +PNQ OB2 PB OB3 112.609 3.00 +PNQ OB2 PB OA3 106.004 3.00 +PNQ OB3 PB OA3 106.004 3.00 +PNQ PB OA3 PA 132.613 3.00 +PNQ OA3 PA OA1 109.053 3.00 +PNQ OA3 PA OA2 109.053 3.00 +PNQ OA3 PA OE2 100.260 3.00 +PNQ OA1 PA OA2 118.805 3.00 +PNQ OA1 PA OE2 108.662 3.00 +PNQ OA2 PA OE2 108.662 3.00 +PNQ PA OE2 CA1 119.008 2.40 +PNQ CA2 NA3 C1 123.770 1.50 +PNQ CA2 NA3 HNA1 119.727 3.00 +PNQ C1 NA3 HNA1 116.504 3.00 +PNQ NA3 CA2 CA1 111.841 3.00 +PNQ NA3 CA2 HA21 109.261 1.50 +PNQ NA3 CA2 HA22 109.261 1.50 +PNQ CA1 CA2 HA21 108.966 1.50 +PNQ CA1 CA2 HA22 108.966 1.50 +PNQ HA21 CA2 HA22 107.932 1.50 +PNQ OE2 CA1 CA2 109.008 3.00 +PNQ OE2 CA1 HA11 109.451 1.50 +PNQ OE2 CA1 HA12 109.451 1.50 +PNQ CA2 CA1 HA11 109.569 1.50 +PNQ CA2 CA1 HA12 109.569 1.50 +PNQ HA11 CA1 HA12 108.575 3.00 +PNQ NA3 C1 C6 120.433 2.78 +PNQ NA3 C1 C2 120.433 2.78 +PNQ C6 C1 C2 119.135 1.50 +PNQ C1 C6 C5 120.288 1.50 +PNQ C1 C6 H6 119.831 1.50 +PNQ C5 C6 H6 119.881 1.50 +PNQ C6 C5 C4 119.064 1.50 +PNQ C6 C5 H5 120.101 1.50 +PNQ C4 C5 H5 120.835 1.50 +PNQ C5 C4 C3 122.160 1.50 +PNQ C5 C4 N4 118.920 1.50 +PNQ C3 C4 N4 118.920 1.50 +PNQ C4 C3 C2 119.064 1.50 +PNQ C4 C3 H3 120.835 1.50 +PNQ C2 C3 H3 120.101 1.50 +PNQ C1 C2 C3 120.288 1.50 +PNQ C1 C2 H2 119.831 1.50 +PNQ C3 C2 H2 119.881 1.50 +PNQ C4 N4 O4A 118.248 1.50 +PNQ C4 N4 O4B 118.248 1.50 +PNQ O4A N4 O4B 123.504 1.50 +PNQ F1 BE F2 109.471 5.0 +PNQ F1 BE F3 109.471 5.0 +PNQ F1 BE OB3 109.471 5.0 +PNQ F2 BE F3 109.471 5.0 +PNQ F2 BE OB3 109.471 5.0 +PNQ F3 BE OB3 109.471 5.0 loop_ _chem_comp_tor.comp_id @@ -215,46 +256,91 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PNQ var_1 O4B N4 C4 C3 -179.068 20.000 1 -PNQ CONST_1 N4 C4 C5 C6 180.000 0.000 0 -PNQ CONST_2 C4 C5 C6 C1 0.000 0.000 0 -PNQ CONST_3 N4 C4 C3 C2 180.000 0.000 0 -PNQ CONST_4 C4 C3 C2 C1 0.000 0.000 0 -PNQ CONST_5 C3 C2 C1 NA3 180.000 0.000 0 -PNQ CONST_6 C2 C1 C6 C5 0.000 0.000 0 -PNQ var_2 C2 C1 NA3 CA2 -179.621 20.000 1 -PNQ var_3 C1 NA3 CA2 CA1 -166.760 20.000 3 -PNQ var_4 NA3 CA2 CA1 OE2 -53.062 20.000 3 -PNQ var_5 CA2 CA1 OE2 PA -140.729 20.000 1 -PNQ var_6 CA1 OE2 PA OA3 -45.873 20.000 1 -PNQ var_7 OE2 PA OA3 PB -174.197 20.000 1 -PNQ var_8 PA OA3 PB OB3 -111.564 20.000 1 -PNQ var_9 OA3 PB OB3 BE 151.515 20.000 1 -PNQ var_10 PB OB3 BE F3 -40.438 20.000 1 +PNQ sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 +PNQ sp2_sp3_2 C1 NA3 CA2 CA1 120.000 20.0 6 +PNQ sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 +PNQ sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 +PNQ sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 +PNQ const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 +PNQ const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 +PNQ const_25 C6 C1 C2 C3 0.000 0.0 1 +PNQ const_28 NA3 C1 C2 H2 0.000 0.0 1 +PNQ const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 +PNQ const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 +PNQ const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 +PNQ const_12 N4 C4 C5 H5 0.000 0.0 1 +PNQ const_13 C2 C3 C4 C5 0.000 0.0 1 +PNQ const_16 H3 C3 C4 N4 0.000 0.0 1 +PNQ sp2_sp2_29 C5 C4 N4 O4A 150.000 5.0 6 +PNQ sp2_sp2_32 C3 C4 N4 O4B 90.000 5.0 6 +PNQ const_17 C1 C2 C3 C4 0.000 0.0 1 +PNQ const_20 H2 C2 C3 H3 0.000 0.0 1 +PNQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +PNQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +PNQ sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +PNQ chir_1 PA OA3 OE2 OA1 both +PNQ chir_2 PB OA3 OB2 OB3 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PNQ plan-1 NA3 0.020 -PNQ plan-1 CA2 0.020 -PNQ plan-1 C1 0.020 -PNQ plan-1 HNA1 0.020 -PNQ plan-2 C1 0.020 -PNQ plan-2 NA3 0.020 -PNQ plan-2 C6 0.020 -PNQ plan-2 C2 0.020 -PNQ plan-2 C5 0.020 -PNQ plan-2 C4 0.020 -PNQ plan-2 C3 0.020 -PNQ plan-2 H6 0.020 -PNQ plan-2 H5 0.020 -PNQ plan-2 N4 0.020 -PNQ plan-2 H3 0.020 -PNQ plan-2 H2 0.020 +PNQ plan-1 C1 0.020 +PNQ plan-1 C2 0.020 +PNQ plan-1 C3 0.020 +PNQ plan-1 C4 0.020 +PNQ plan-1 C5 0.020 +PNQ plan-1 C6 0.020 +PNQ plan-1 H2 0.020 +PNQ plan-1 H3 0.020 +PNQ plan-1 H5 0.020 +PNQ plan-1 H6 0.020 +PNQ plan-1 N4 0.020 +PNQ plan-1 NA3 0.020 +PNQ plan-2 C1 0.020 +PNQ plan-2 CA2 0.020 PNQ plan-2 HNA1 0.020 -PNQ plan-3 N4 0.020 -PNQ plan-3 C4 0.020 -PNQ plan-3 O4A 0.020 -PNQ plan-3 O4B 0.020 +PNQ plan-2 NA3 0.020 +PNQ plan-3 C4 0.020 +PNQ plan-3 N4 0.020 +PNQ plan-3 O4A 0.020 +PNQ plan-3 O4B 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PNQ ring-1 C1 YES +PNQ ring-1 C6 YES +PNQ ring-1 C5 YES +PNQ ring-1 C4 YES +PNQ ring-1 C3 YES +PNQ ring-1 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PNQ acedrg 290 "dictionary generator" +PNQ acedrg_database 12 "data source" +PNQ rdkit 2019.09.1 "Chemoinformatics tool" +PNQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PNQ servalcat 0.4.62 'optimization tool' diff --git a/p/POR.cif b/p/POR.cif index d511f0bf33..9da4dd2001 100644 --- a/p/POR.cif +++ b/p/POR.cif @@ -7,55 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -POR POR 'PORPHYRIN FE(III) ' NON-POLYMER 37 25 . +POR POR "PORPHYRIN FE(III)" NON-POLYMER 36 24 . data_comp_POR + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -POR H3D H H 0.000 0.008 0.006 0.002 -POR C3D C CR15 0.000 -0.964 0.449 -0.175 -POR C2D C CR15 0.000 -1.272 1.767 -0.173 -POR H2D H H 0.000 -0.597 2.593 0.013 -POR C1D C CR5 0.000 -2.676 1.851 -0.470 -POR CHD C C1 0.000 -3.346 3.016 -0.807 -POR HHD H H 0.000 -2.803 3.915 -1.044 -POR C4D C CR5 0.000 -2.187 -0.241 -0.457 -POR CHA C C1 0.000 -2.275 -1.571 -0.854 -POR HHA H H 0.000 -1.395 -2.124 -1.137 -POR ND N NR5 0.000 -3.229 0.617 -0.366 -POR FE FE FE 0.000 -5.051 0.194 -0.124 -POR NA N NR5 0.000 -4.716 -1.602 -0.502 -POR C4A C CR5 0.000 -5.579 -2.656 -0.406 -POR C3A C CR15 0.000 -5.004 -3.838 -0.975 -POR H3A H H 0.000 -5.500 -4.788 -1.136 -POR C2A C CR15 0.000 -3.726 -3.536 -1.271 -POR H2A H H 0.000 -2.988 -4.193 -1.716 -POR C1A C CR5 0.000 -3.536 -2.171 -0.877 -POR NC N NR5 0.000 -5.547 1.958 -0.467 -POR C4C C CR5 0.000 -4.741 2.998 -0.833 -POR C3C C CR15 0.000 -5.522 4.137 -1.214 -POR H3C H H 0.000 -5.157 5.057 -1.653 -POR C2C C CR15 0.000 -6.801 3.837 -0.919 -POR H2C H H 0.000 -7.668 4.466 -1.077 -POR C1C C CR5 0.000 -6.786 2.519 -0.353 -POR CHC C C1 0.000 -7.914 1.945 0.236 -POR HHC H H 0.000 -8.837 2.492 0.318 -POR NB N NR5 0.000 -6.801 -0.220 0.446 -POR C4B C CR5 0.000 -7.806 0.646 0.713 -POR C3B C CR15 0.000 -8.757 0.010 1.582 -POR H3B H H 0.000 -9.559 0.487 2.132 -POR C2B C CR15 0.000 -8.446 -1.308 1.572 -POR H2B H H 0.000 -8.942 -2.098 2.122 -POR C1B C CR5 0.000 -7.324 -1.446 0.686 -POR CHB C C1 0.000 -6.839 -2.649 0.194 -POR HHB H H 0.000 -7.419 -3.553 0.272 +POR FE FE FE FE 2.00 23.402 35.829 16.681 +POR CHA CHA C C1 0 22.958 39.209 17.145 +POR CHB CHB C C1 0 21.070 35.184 19.127 +POR CHC CHC C C1 0 23.684 32.459 16.054 +POR CHD CHD C C1 0 25.896 36.466 14.398 +POR NA NA N NRD5 0 22.240 36.974 17.900 +POR C1A C1A C CR5 0 22.177 38.336 17.956 +POR C2A C2A C CR15 0 21.276 38.731 18.903 +POR C3A C3A C CR15 0 20.757 37.622 19.450 +POR C4A C4A C CR5 0 21.347 36.552 18.841 +POR NB NB N NRD5 -1 22.544 34.147 17.443 +POR C1B C1B C CR5 0 21.615 34.061 18.439 +POR C2B C2B C CR15 0 21.280 32.756 18.664 +POR C3B C3B C CR15 0 21.999 32.006 17.817 +POR C4B C4B C CR5 0 22.766 32.854 17.071 +POR NC NC N NRD5 0 24.565 34.685 15.463 +POR C1C C1C C CR5 0 24.547 33.327 15.326 +POR C2C C2C C CR15 0 25.477 32.931 14.408 +POR C3C C3C C CR15 0 26.087 34.034 13.953 +POR C4C C4C C CR5 0 25.534 35.103 14.598 +POR ND ND N NRD5 -1 24.261 37.511 15.920 +POR C1D C1D C CR5 0 25.266 37.593 15.001 +POR C2D C2D C CR15 0 25.564 38.900 14.739 +POR C3D C3D C CR15 0 24.754 39.655 15.494 +POR C4D C4D C CR5 0 23.958 38.809 16.211 +POR HHA HHA H H 0 22.816 40.140 17.253 +POR HHB HHB H H 0 20.448 35.005 19.820 +POR HHC HHC H H 0 23.742 31.532 15.862 +POR HHD HHD H H 0 26.602 36.640 13.790 +POR H2A H2A H H 0 21.051 39.616 19.136 +POR H3A H3A H H 0 20.105 37.598 20.131 +POR H2B H2B H H 0 20.661 32.432 19.297 +POR H3B H3B H H 0 21.970 31.066 17.755 +POR H2C H2C H H 0 25.663 32.047 14.136 +POR H3C H3C H H 0 26.774 34.056 13.307 +POR H2D H2D H H 0 26.218 39.223 14.141 +POR H3D H3D H H 0 24.744 40.598 15.517 loop_ _chem_comp_tree.comp_id @@ -66,102 +68,144 @@ _chem_comp_tree.connect_type POR H3D n/a C3D START POR C3D H3D C4D . POR C2D C3D C1D . -POR H2D C2D . . +POR H2D C2D . . POR C1D C2D CHD . POR CHD C1D HHD . -POR HHD CHD . . -POR C4D C3D ND . +POR HHD CHD . . +POR C4D C3D ND . POR CHA C4D HHA . -POR HHA CHA . . -POR ND C4D FE . -POR FE ND NB . -POR NA FE C4A . -POR C4A NA C3A . +POR HHA CHA . . +POR ND C4D FE . +POR FE ND NB . +POR NA FE C4A . +POR C4A NA C3A . POR C3A C4A C2A . -POR H3A C3A . . +POR H3A C3A . . POR C2A C3A C1A . -POR H2A C2A . . -POR C1A C2A . . -POR NC FE C4C . -POR C4C NC C3C . +POR H2A C2A . . +POR C1A C2A . . +POR NC FE C4C . +POR C4C NC C3C . POR C3C C4C C2C . -POR H3C C3C . . +POR H3C C3C . . POR C2C C3C C1C . -POR H2C C2C . . +POR H2C C2C . . POR C1C C2C CHC . POR CHC C1C HHC . -POR HHC CHC . . -POR NB FE C4B . -POR C4B NB C3B . +POR HHC CHC . . +POR NB FE C4B . +POR C4B NB C3B . POR C3B C4B C2B . -POR H3B C3B . . +POR H3B C3B . . POR C2B C3B C1B . -POR H2B C2B . . +POR H2B C2B . . POR C1B C2B CHB . POR CHB C1B HHB . -POR HHB CHB . END -POR CHA C1A . ADD -POR CHB C4A . ADD -POR CHC C4B . ADD -POR CHD C4C . ADD -POR NA C1A . ADD -POR NB C1B . ADD -POR NC C1C . ADD -POR ND C1D . ADD +POR HHB CHB . END +POR CHA C1A . ADD +POR CHB C4A . ADD +POR CHC C4B . ADD +POR CHD C4C . ADD +POR NA C1A . ADD +POR NB C1B . ADD +POR NC C1C . ADD +POR ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +POR CHA C(C[5a]C[5a]N[5a])2(H) +POR CHB C(C[5a]C[5a]N[5a])2(H) +POR CHC C(C[5a]C[5a]N[5a])2(H) +POR CHD C(C[5a]C[5a]N[5a])2(H) +POR NA N[5a](C[5a]C[5a]C)2{2|H<1>} +POR C1A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR C2A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C4A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR NB N[5a](C[5a]C[5a]C)2{2|H<1>} +POR C1B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR C2B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C3B C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C4B C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR NC N[5a](C[5a]C[5a]C)2{2|H<1>} +POR C1C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR C2C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C3C C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C4C C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR ND N[5a](C[5a]C[5a]C)2{2|H<1>} +POR C1D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR C2D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C3D C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +POR C4D C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +POR HHA H(CC[5a]2) +POR HHB H(CC[5a]2) +POR HHC H(CC[5a]2) +POR HHD H(CC[5a]2) +POR H2A H(C[5a]C[5a]2) +POR H3A H(C[5a]C[5a]2) +POR H2B H(C[5a]C[5a]2) +POR H3B H(C[5a]C[5a]2) +POR H2C H(C[5a]C[5a]2) +POR H3C H(C[5a]C[5a]2) +POR H2D H(C[5a]C[5a]2) +POR H3D H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -POR NA FE single 2.090 0.020 2.090 0.020 -POR NB FE single 2.090 0.020 2.090 0.020 -POR NC FE single 2.090 0.020 2.090 0.020 -POR FE ND single 2.090 0.020 2.090 0.020 -POR CHA C1A double 1.483 0.020 1.483 0.020 -POR CHA C4D single 1.483 0.020 1.483 0.020 -POR HHA CHA single 1.082 0.013 0.975 0.010 -POR CHB C4A single 1.483 0.020 1.483 0.020 -POR CHB C1B double 1.483 0.020 1.483 0.020 -POR HHB CHB single 1.082 0.013 0.975 0.010 -POR CHC C4B double 1.483 0.020 1.483 0.020 -POR CHC C1C single 1.483 0.020 1.483 0.020 -POR HHC CHC single 1.082 0.013 0.975 0.010 -POR CHD C4C double 1.483 0.020 1.483 0.020 -POR CHD C1D single 1.483 0.020 1.483 0.020 -POR HHD CHD single 1.082 0.013 0.975 0.010 -POR NA C1A single 1.337 0.020 1.337 0.020 -POR C4A NA double 1.337 0.020 1.337 0.020 -POR C1A C2A single 1.387 0.020 1.387 0.020 -POR C2A C3A double 1.380 0.020 1.380 0.020 -POR H2A C2A single 1.082 0.013 0.975 0.010 -POR C3A C4A single 1.387 0.020 1.387 0.020 -POR H3A C3A single 1.082 0.013 0.975 0.010 -POR NB C1B single 1.337 0.020 1.337 0.020 -POR C4B NB single 1.337 0.020 1.337 0.020 -POR C1B C2B single 1.387 0.020 1.387 0.020 -POR C2B C3B double 1.380 0.020 1.380 0.020 -POR H2B C2B single 1.082 0.013 0.975 0.010 -POR C3B C4B single 1.387 0.020 1.387 0.020 -POR H3B C3B single 1.082 0.013 0.975 0.010 -POR NC C1C double 1.337 0.020 1.337 0.020 -POR C4C NC single 1.337 0.020 1.337 0.020 -POR C1C C2C single 1.387 0.020 1.387 0.020 -POR C2C C3C double 1.380 0.020 1.380 0.020 -POR H2C C2C single 1.082 0.013 0.975 0.010 -POR C3C C4C single 1.387 0.020 1.387 0.020 -POR H3C C3C single 1.082 0.013 0.975 0.010 -POR ND C1D single 1.337 0.020 1.337 0.020 -POR ND C4D single 1.337 0.020 1.337 0.020 -POR C1D C2D double 1.387 0.020 1.387 0.020 -POR C2D C3D single 1.380 0.020 1.380 0.020 -POR H2D C2D single 1.082 0.013 0.975 0.010 -POR C4D C3D double 1.387 0.020 1.387 0.020 -POR C3D H3D single 1.082 0.013 0.975 0.010 +POR FE NA SING n 1.99 0.03 1.99 0.03 +POR FE NB SING n 1.99 0.03 1.99 0.03 +POR FE NC SING n 1.99 0.03 1.99 0.03 +POR FE ND SING n 1.99 0.03 1.99 0.03 +POR CHA C1A DOUBLE n 1.434 0.0200 1.434 0.0200 +POR CHA C4D SINGLE n 1.434 0.0200 1.434 0.0200 +POR CHB C4A SINGLE n 1.434 0.0200 1.434 0.0200 +POR CHB C1B DOUBLE n 1.434 0.0200 1.434 0.0200 +POR CHC C4B DOUBLE n 1.434 0.0200 1.434 0.0200 +POR CHC C1C SINGLE n 1.434 0.0200 1.434 0.0200 +POR CHD C4C DOUBLE n 1.434 0.0200 1.434 0.0200 +POR CHD C1D SINGLE n 1.434 0.0200 1.434 0.0200 +POR NA C1A SINGLE y 1.353 0.0200 1.353 0.0200 +POR NA C4A DOUBLE y 1.353 0.0200 1.353 0.0200 +POR C1A C2A SINGLE y 1.370 0.0200 1.370 0.0200 +POR C2A C3A DOUBLE y 1.351 0.0167 1.351 0.0167 +POR C3A C4A SINGLE y 1.370 0.0200 1.370 0.0200 +POR NB C1B SINGLE y 1.353 0.0200 1.353 0.0200 +POR NB C4B SINGLE y 1.353 0.0200 1.353 0.0200 +POR C1B C2B SINGLE y 1.370 0.0200 1.370 0.0200 +POR C2B C3B DOUBLE y 1.351 0.0167 1.351 0.0167 +POR C3B C4B SINGLE y 1.370 0.0200 1.370 0.0200 +POR NC C1C DOUBLE y 1.353 0.0200 1.353 0.0200 +POR NC C4C SINGLE y 1.353 0.0200 1.353 0.0200 +POR C1C C2C SINGLE y 1.370 0.0200 1.370 0.0200 +POR C2C C3C DOUBLE y 1.351 0.0167 1.351 0.0167 +POR C3C C4C SINGLE y 1.370 0.0200 1.370 0.0200 +POR ND C1D SINGLE y 1.353 0.0200 1.353 0.0200 +POR ND C4D SINGLE y 1.353 0.0200 1.353 0.0200 +POR C1D C2D DOUBLE y 1.370 0.0200 1.370 0.0200 +POR C2D C3D SINGLE y 1.351 0.0167 1.351 0.0167 +POR C3D C4D DOUBLE y 1.370 0.0200 1.370 0.0200 +POR CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +POR CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +POR CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +POR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +POR C2A H2A SINGLE n 1.085 0.0150 0.943 0.0139 +POR C3A H3A SINGLE n 1.085 0.0150 0.943 0.0139 +POR C2B H2B SINGLE n 1.085 0.0150 0.943 0.0139 +POR C3B H3B SINGLE n 1.085 0.0150 0.943 0.0139 +POR C2C H2C SINGLE n 1.085 0.0150 0.943 0.0139 +POR C3C H3C SINGLE n 1.085 0.0150 0.943 0.0139 +POR C2D H2D SINGLE n 1.085 0.0150 0.943 0.0139 +POR C3D H3D SINGLE n 1.085 0.0150 0.943 0.0139 loop_ _chem_comp_angle.comp_id @@ -170,84 +214,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -POR H3D C3D C2D 126.000 3.000 -POR H3D C3D C4D 126.000 3.000 -POR C2D C3D C4D 108.000 3.000 -POR C3D C2D H2D 126.000 3.000 -POR C3D C2D C1D 108.000 3.000 -POR H2D C2D C1D 126.000 3.000 -POR C2D C1D CHD 108.000 3.000 -POR C2D C1D ND 108.000 3.000 -POR CHD C1D ND 108.000 3.000 -POR C1D CHD HHD 120.000 3.000 -POR C1D CHD C4C 120.000 3.000 -POR HHD CHD C4C 120.000 3.000 -POR C3D C4D CHA 108.000 3.000 -POR C3D C4D ND 108.000 3.000 -POR CHA C4D ND 108.000 3.000 -POR C4D CHA HHA 120.000 3.000 -POR C4D CHA C1A 120.000 3.000 -POR HHA CHA C1A 120.000 3.000 -POR C4D ND FE 126.000 3.000 -POR C4D ND C1D 108.000 3.000 -POR FE ND C1D 126.000 3.000 -POR ND FE NA 90.000 3.000 -POR ND FE NC 90.000 3.000 -POR ND FE NB 180.000 3.000 -POR NA FE NC 144.000 3.000 -POR NA FE NB 90.000 3.000 -POR NC FE NB 90.000 3.000 -POR FE NA C4A 126.000 3.000 -POR FE NA C1A 126.000 3.000 -POR C4A NA C1A 108.000 3.000 -POR NA C4A C3A 108.000 3.000 -POR NA C4A CHB 108.000 3.000 -POR C3A C4A CHB 108.000 3.000 -POR C4A C3A H3A 126.000 3.000 -POR C4A C3A C2A 108.000 3.000 -POR H3A C3A C2A 126.000 3.000 -POR C3A C2A H2A 126.000 3.000 -POR C3A C2A C1A 108.000 3.000 -POR H2A C2A C1A 126.000 3.000 -POR C2A C1A CHA 108.000 3.000 -POR C2A C1A NA 108.000 3.000 -POR CHA C1A NA 108.000 3.000 -POR FE NC C4C 126.000 3.000 -POR FE NC C1C 126.000 3.000 -POR C4C NC C1C 108.000 3.000 -POR NC C4C C3C 108.000 3.000 -POR NC C4C CHD 108.000 3.000 -POR C3C C4C CHD 108.000 3.000 -POR C4C C3C H3C 126.000 3.000 -POR C4C C3C C2C 108.000 3.000 -POR H3C C3C C2C 126.000 3.000 -POR C3C C2C H2C 126.000 3.000 -POR C3C C2C C1C 108.000 3.000 -POR H2C C2C C1C 126.000 3.000 -POR C2C C1C CHC 108.000 3.000 -POR C2C C1C NC 108.000 3.000 -POR CHC C1C NC 108.000 3.000 -POR C1C CHC HHC 120.000 3.000 -POR C1C CHC C4B 120.000 3.000 -POR HHC CHC C4B 120.000 3.000 -POR FE NB C4B 126.000 3.000 -POR FE NB C1B 126.000 3.000 -POR C4B NB C1B 108.000 3.000 -POR NB C4B C3B 108.000 3.000 -POR NB C4B CHC 108.000 3.000 -POR C3B C4B CHC 108.000 3.000 -POR C4B C3B H3B 126.000 3.000 -POR C4B C3B C2B 108.000 3.000 -POR H3B C3B C2B 126.000 3.000 -POR C3B C2B H2B 126.000 3.000 -POR C3B C2B C1B 108.000 3.000 -POR H2B C2B C1B 126.000 3.000 -POR C2B C1B CHB 108.000 3.000 -POR C2B C1B NB 108.000 3.000 -POR CHB C1B NB 108.000 3.000 -POR C1B CHB HHB 120.000 3.000 -POR C1B CHB C4A 120.000 3.000 -POR HHB CHB C4A 120.000 3.000 +POR C1A CHA C4D 124.237 3.00 +POR C1A CHA HHA 117.882 3.00 +POR C4D CHA HHA 117.882 3.00 +POR C4A CHB C1B 124.237 3.00 +POR C4A CHB HHB 117.882 3.00 +POR C1B CHB HHB 117.882 3.00 +POR C4B CHC C1C 124.237 3.00 +POR C4B CHC HHC 117.882 3.00 +POR C1C CHC HHC 117.882 3.00 +POR C4C CHD C1D 124.237 3.00 +POR C4C CHD HHD 117.882 3.00 +POR C1D CHD HHD 117.882 3.00 +POR C1A NA C4A 105.501 3.00 +POR CHA C1A NA 122.329 3.00 +POR CHA C1A C2A 128.518 3.00 +POR NA C1A C2A 109.152 2.03 +POR C1A C2A C3A 108.097 3.00 +POR C1A C2A H2A 126.548 1.50 +POR C3A C2A H2A 125.355 1.50 +POR C2A C3A C4A 108.097 3.00 +POR C2A C3A H3A 125.355 1.50 +POR C4A C3A H3A 126.548 1.50 +POR CHB C4A NA 122.329 3.00 +POR CHB C4A C3A 128.518 3.00 +POR NA C4A C3A 109.152 2.03 +POR C1B NB C4B 105.501 3.00 +POR CHB C1B NB 122.329 3.00 +POR CHB C1B C2B 128.518 3.00 +POR NB C1B C2B 109.152 2.03 +POR C1B C2B C3B 108.097 3.00 +POR C1B C2B H2B 126.548 1.50 +POR C3B C2B H2B 125.355 1.50 +POR C2B C3B C4B 108.097 3.00 +POR C2B C3B H3B 125.355 1.50 +POR C4B C3B H3B 126.548 1.50 +POR CHC C4B NB 122.329 3.00 +POR CHC C4B C3B 128.518 3.00 +POR NB C4B C3B 109.152 2.03 +POR C1C NC C4C 105.501 3.00 +POR CHC C1C NC 122.329 3.00 +POR CHC C1C C2C 128.518 3.00 +POR NC C1C C2C 109.152 2.03 +POR C1C C2C C3C 108.097 3.00 +POR C1C C2C H2C 126.548 1.50 +POR C3C C2C H2C 125.355 1.50 +POR C2C C3C C4C 108.097 3.00 +POR C2C C3C H3C 125.355 1.50 +POR C4C C3C H3C 126.548 1.50 +POR CHD C4C NC 122.329 3.00 +POR CHD C4C C3C 128.518 3.00 +POR NC C4C C3C 109.152 2.03 +POR C1D ND C4D 105.501 3.00 +POR CHD C1D ND 122.329 3.00 +POR CHD C1D C2D 128.518 3.00 +POR ND C1D C2D 109.152 2.03 +POR C1D C2D C3D 108.097 3.00 +POR C1D C2D H2D 126.548 1.50 +POR C3D C2D H2D 125.355 1.50 +POR C2D C3D C4D 108.097 3.00 +POR C2D C3D H3D 125.355 1.50 +POR C4D C3D H3D 126.548 1.50 +POR CHA C4D ND 122.329 3.00 +POR CHA C4D C3D 128.518 3.00 +POR ND C4D C3D 109.152 2.03 +POR NC FE ND 90.0 5.0 +POR NC FE NB 90.0 5.0 +POR NC FE NA 180.0 5.0 +POR ND FE NB 180.0 5.0 +POR ND FE NA 90.0 5.0 +POR NB FE NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -259,120 +295,152 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -POR CONST_1 H3D C3D C2D C1D 180.000 0.000 0 -POR CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -POR var_1 C2D C1D CHD C4C 180.000 20.000 1 -POR var_2 C1D CHD C4C NC 0.000 20.000 1 -POR CONST_3 H3D C3D C4D ND 180.000 0.000 0 -POR var_3 C3D C4D CHA C1A 180.000 20.000 1 -POR var_4 C4D CHA C1A C2A 180.000 20.000 1 -POR CONST_4 C3D C4D ND FE -150.000 0.000 0 -POR CONST_5 C4D ND C1D C2D -30.000 0.000 0 -POR var_5 C4D ND FE NA 0.000 20.000 1 -POR var_6 C1A NA FE ND 0.000 20.000 1 -POR CONST_6 FE NA C1A C2A 180.000 0.000 0 -POR CONST_7 FE NA C4A C3A 180.000 0.000 0 -POR CONST_8 NA C4A C3A C2A 0.000 0.000 0 -POR CONST_9 C4A C3A C2A C1A 0.000 0.000 0 -POR CONST_10 C3A C2A C1A CHA 180.000 0.000 0 -POR var_7 C4C NC FE ND 0.000 20.000 1 -POR CONST_11 FE NC C1C C2C 180.000 0.000 0 -POR CONST_12 FE NC C4C C3C 180.000 0.000 0 -POR CONST_13 NC C4C C3C C2C 0.000 0.000 0 -POR CONST_14 C4C C3C C2C C1C 0.000 0.000 0 -POR CONST_15 C3C C2C C1C CHC 180.000 0.000 0 -POR var_8 C2C C1C CHC C4B 180.000 20.000 1 -POR var_9 C1C CHC C4B NB 0.000 20.000 1 -POR var_10 C1B NB FE NA 0.000 20.000 1 -POR CONST_16 FE NB C1B C2B 150.000 0.000 0 -POR CONST_17 FE NB C4B C3B -150.000 0.000 0 -POR CONST_18 NB C4B C3B C2B 0.000 0.000 0 -POR CONST_19 C4B C3B C2B C1B 0.000 0.000 0 -POR CONST_20 C3B C2B C1B CHB 180.000 0.000 0 -POR var_11 C2B C1B CHB C4A 180.000 20.000 1 -POR var_12 C1B CHB C4A NA 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -POR chir_01 FE ND NB NA cross5 . NC . . . +POR sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +POR sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +POR sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +POR sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +POR const_17 NB C1B C2B C3B 0.000 0.0 1 +POR const_20 CHB C1B C2B H2B 0.000 0.0 1 +POR const_21 C1B C2B C3B C4B 0.000 0.0 1 +POR const_24 H2B C2B C3B H3B 0.000 0.0 1 +POR const_25 C2B C3B C4B NB 0.000 0.0 1 +POR const_28 H3B C3B C4B CHC 0.000 0.0 1 +POR const_29 C2C C1C NC C4C 0.000 0.0 1 +POR const_93 C3C C4C NC C1C 0.000 0.0 1 +POR const_31 NC C1C C2C C3C 0.000 0.0 1 +POR const_34 CHC C1C C2C H2C 0.000 0.0 1 +POR const_35 C1C C2C C3C C4C 0.000 0.0 1 +POR const_38 H2C C2C C3C H3C 0.000 0.0 1 +POR const_39 C2C C3C C4C NC 0.000 0.0 1 +POR const_42 H3C C3C C4C CHD 0.000 0.0 1 +POR const_43 C2D C1D ND C4D 0.000 0.0 1 +POR const_95 C3D C4D ND C1D 0.000 0.0 1 +POR sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +POR sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +POR sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +POR sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +POR const_45 ND C1D C2D C3D 0.000 0.0 1 +POR const_48 CHD C1D C2D H2D 0.000 0.0 1 +POR const_49 C1D C2D C3D C4D 0.000 0.0 1 +POR const_52 H2D C2D C3D H3D 0.000 0.0 1 +POR const_53 C2D C3D C4D ND 0.000 0.0 1 +POR const_56 H3D C3D C4D CHA 0.000 0.0 1 +POR sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +POR sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +POR sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +POR sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +POR sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +POR sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +POR sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +POR sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +POR const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +POR const_89 C3A C4A NA C1A 0.000 0.0 1 +POR const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +POR const_sp2_sp2_6 CHA C1A C2A H2A 0.000 0.0 1 +POR const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +POR const_10 H2A C2A C3A H3A 0.000 0.0 1 +POR const_11 C2A C3A C4A NA 0.000 0.0 1 +POR const_14 H3A C3A C4A CHB 0.000 0.0 1 +POR const_15 C2B C1B NB C4B 0.000 0.0 1 +POR const_91 C3B C4B NB C1B 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -POR plan-1 CHA 0.020 -POR plan-1 C1A 0.020 -POR plan-1 C4D 0.020 -POR plan-1 HHA 0.020 -POR plan-2 CHB 0.020 -POR plan-2 C4A 0.020 -POR plan-2 C1B 0.020 -POR plan-2 HHB 0.020 -POR plan-3 CHC 0.020 -POR plan-3 C4B 0.020 -POR plan-3 C1C 0.020 -POR plan-3 HHC 0.020 -POR plan-4 CHD 0.020 -POR plan-4 C4C 0.020 -POR plan-4 C1D 0.020 -POR plan-4 HHD 0.020 -POR plan-5 NA 0.020 -POR plan-5 FE 0.020 +POR plan-1 C1B 0.020 +POR plan-1 C2B 0.020 +POR plan-1 C3B 0.020 +POR plan-1 C4B 0.020 +POR plan-1 CHB 0.020 +POR plan-1 CHC 0.020 +POR plan-1 H2B 0.020 +POR plan-1 H3B 0.020 +POR plan-1 NB 0.020 +POR plan-2 C1C 0.020 +POR plan-2 C2C 0.020 +POR plan-2 C3C 0.020 +POR plan-2 C4C 0.020 +POR plan-2 CHC 0.020 +POR plan-2 CHD 0.020 +POR plan-2 H2C 0.020 +POR plan-2 H3C 0.020 +POR plan-2 NC 0.020 +POR plan-3 C1D 0.020 +POR plan-3 C2D 0.020 +POR plan-3 C3D 0.020 +POR plan-3 C4D 0.020 +POR plan-3 CHA 0.020 +POR plan-3 CHD 0.020 +POR plan-3 H2D 0.020 +POR plan-3 H3D 0.020 +POR plan-3 ND 0.020 +POR plan-4 C1A 0.020 +POR plan-4 C2A 0.020 +POR plan-4 C3A 0.020 +POR plan-4 C4A 0.020 +POR plan-4 CHA 0.020 +POR plan-4 CHB 0.020 +POR plan-4 H2A 0.020 +POR plan-4 H3A 0.020 +POR plan-4 NA 0.020 POR plan-5 C1A 0.020 -POR plan-5 C4A 0.020 -POR plan-5 C2A 0.020 -POR plan-5 C3A 0.020 +POR plan-5 C4D 0.020 POR plan-5 CHA 0.020 -POR plan-5 H2A 0.020 -POR plan-5 H3A 0.020 -POR plan-5 CHB 0.020 POR plan-5 HHA 0.020 -POR plan-5 HHB 0.020 -POR plan-6 NB 0.020 -POR plan-6 FE 0.020 POR plan-6 C1B 0.020 -POR plan-6 C4B 0.020 -POR plan-6 C2B 0.020 -POR plan-6 C3B 0.020 +POR plan-6 C4A 0.020 POR plan-6 CHB 0.020 -POR plan-6 H2B 0.020 -POR plan-6 H3B 0.020 -POR plan-6 CHC 0.020 POR plan-6 HHB 0.020 -POR plan-6 HHC 0.020 -POR plan-7 NC 0.020 -POR plan-7 FE 0.020 POR plan-7 C1C 0.020 -POR plan-7 C4C 0.020 -POR plan-7 C2C 0.020 -POR plan-7 C3C 0.020 +POR plan-7 C4B 0.020 POR plan-7 CHC 0.020 -POR plan-7 H2C 0.020 -POR plan-7 H3C 0.020 -POR plan-7 CHD 0.020 POR plan-7 HHC 0.020 -POR plan-7 HHD 0.020 -POR plan-8 ND 0.020 -POR plan-8 FE 0.020 POR plan-8 C1D 0.020 -POR plan-8 C4D 0.020 -POR plan-8 C2D 0.020 -POR plan-8 C3D 0.020 +POR plan-8 C4C 0.020 POR plan-8 CHD 0.020 -POR plan-8 H2D 0.020 -POR plan-8 H3D 0.020 -POR plan-8 CHA 0.020 POR plan-8 HHD 0.020 -POR plan-8 HHA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +POR ring-1 NB YES +POR ring-1 C1B YES +POR ring-1 C2B YES +POR ring-1 C3B YES +POR ring-1 C4B YES +POR ring-2 NC YES +POR ring-2 C1C YES +POR ring-2 C2C YES +POR ring-2 C3C YES +POR ring-2 C4C YES +POR ring-3 ND YES +POR ring-3 C1D YES +POR ring-3 C2D YES +POR ring-3 C3D YES +POR ring-3 C4D YES +POR ring-4 NA YES +POR ring-4 C1A YES +POR ring-4 C2A YES +POR ring-4 C3A YES +POR ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +POR acedrg 290 "dictionary generator" +POR acedrg_database 12 "data source" +POR rdkit 2019.09.1 "Chemoinformatics tool" +POR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +POR servalcat 0.4.62 'optimization tool' diff --git a/p/PT9.cif b/p/PT9.cif new file mode 100644 index 0000000000..92f99efc96 --- /dev/null +++ b/p/PT9.cif @@ -0,0 +1,423 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +PT9 PT9 "[Pt(H2bapbpy)] platinum" NON-POLYMER 42 26 . + +data_comp_PT9 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PT9 PT1 PT1 PT PT 0.00 -5.859 -0.334 11.778 +PT9 C2 C2 C CR16 0 -7.342 2.568 14.411 +PT9 N3 N3 N NRD6 0 -6.485 0.233 9.958 +PT9 N4 N4 N NRD6 0 -4.433 -1.393 10.843 +PT9 C5 C5 C CR6 0 -8.030 1.828 11.878 +PT9 C6 C6 C CR6 0 -7.684 0.716 9.614 +PT9 C7 C7 C CR16 0 -8.236 0.500 8.347 +PT9 C8 C8 C CR16 0 -7.518 -0.244 7.439 +PT9 C9 C9 C CR16 0 -6.284 -0.758 7.796 +PT9 C1 C1 C CR16 0 -6.588 1.709 13.657 +PT9 C3 C3 C CR16 0 -8.488 3.086 13.855 +PT9 C4 C4 C CR16 0 -8.845 2.726 12.580 +PT9 C10 C10 C CR6 0 -5.787 -0.498 9.073 +PT9 C11 C11 C CR6 0 -4.472 -1.011 9.554 +PT9 C12 C12 C CR16 0 -3.341 -1.083 8.743 +PT9 C13 C13 C CR16 0 -2.161 -1.569 9.278 +PT9 C14 C14 C CR16 0 -2.119 -1.957 10.598 +PT9 C15 C15 C CR6 0 -3.287 -1.851 11.359 +PT9 C16 C16 C CR6 0 -4.303 -2.193 13.669 +PT9 C17 C17 C CR16 0 -4.095 -2.819 14.905 +PT9 C18 C18 C CR16 0 -5.100 -2.792 15.839 +PT9 C19 C19 C CR16 0 -6.284 -2.161 15.543 +PT9 C20 C20 C CR16 0 -6.419 -1.586 14.308 +PT9 N1 N1 N NRD6 0 -6.913 1.310 12.414 +PT9 N2 N2 N NH1 0 -8.363 1.457 10.574 +PT9 N5 N5 N NH1 0 -3.301 -2.223 12.698 +PT9 N6 N6 N NRD6 0 -5.456 -1.571 13.369 +PT9 H1 H1 H H 0 -7.078 2.803 15.285 +PT9 H2 H2 H H 0 -9.080 0.856 8.124 +PT9 H3 H3 H H 0 -7.871 -0.405 6.576 +PT9 H4 H4 H H 0 -5.782 -1.268 7.180 +PT9 H5 H5 H H 0 -5.808 1.346 14.042 +PT9 H6 H6 H H 0 -9.028 3.687 14.343 +PT9 H7 H7 H H 0 -9.626 3.071 12.183 +PT9 H8 H8 H H 0 -3.381 -0.817 7.838 +PT9 H9 H9 H H 0 -1.383 -1.631 8.743 +PT9 H10 H10 H H 0 -1.324 -2.287 10.981 +PT9 H11 H11 H H 0 -3.276 -3.247 15.091 +PT9 H12 H12 H H 0 -4.974 -3.204 16.679 +PT9 H13 H13 H H 0 -6.988 -2.131 16.170 +PT9 H14 H14 H H 0 -7.229 -1.148 14.107 +PT9 H16 H16 H H 0 -9.145 1.771 10.296 +PT9 H15 H15 H H 0 -2.532 -2.563 12.983 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PT9 C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +PT9 N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +PT9 N4 N[6a](C[6a]C[6a]2)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +PT9 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,2|H<1>} +PT9 C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,2|C<3>} +PT9 C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +PT9 C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<2>,1|N<3>} +PT9 C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +PT9 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +PT9 C3 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +PT9 C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +PT9 C10 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|H<1>,3|C<3>} +PT9 C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<3>,2|H<1>,3|C<3>} +PT9 C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +PT9 C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<2>,1|N<3>} +PT9 C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +PT9 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|H<1>,2|C<3>} +PT9 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]H){1|C<3>,2|H<1>} +PT9 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +PT9 C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +PT9 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +PT9 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +PT9 N1 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +PT9 N2 N(C[6a]C[6a]N[6a])2(H) +PT9 N5 N(C[6a]C[6a]N[6a])2(H) +PT9 N6 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +PT9 H1 H(C[6a]C[6a]2) +PT9 H2 H(C[6a]C[6a]2) +PT9 H3 H(C[6a]C[6a]2) +PT9 H4 H(C[6a]C[6a]2) +PT9 H5 H(C[6a]C[6a]N[6a]) +PT9 H6 H(C[6a]C[6a]2) +PT9 H7 H(C[6a]C[6a]2) +PT9 H8 H(C[6a]C[6a]2) +PT9 H9 H(C[6a]C[6a]2) +PT9 H10 H(C[6a]C[6a]2) +PT9 H11 H(C[6a]C[6a]2) +PT9 H12 H(C[6a]C[6a]2) +PT9 H13 H(C[6a]C[6a]2) +PT9 H14 H(C[6a]C[6a]N[6a]) +PT9 H16 H(NC[6a]2) +PT9 H15 H(NC[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +PT9 N3 PT1 SING n 2.02 0.03 2.02 0.03 +PT9 N4 PT1 SING n 2.02 0.03 2.02 0.03 +PT9 PT1 N1 SING n 2.02 0.03 2.02 0.03 +PT9 PT1 N6 SING n 2.02 0.03 2.02 0.03 +PT9 C8 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 +PT9 C7 C8 SINGLE y 1.377 0.0100 1.377 0.0100 +PT9 C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 +PT9 C6 C7 DOUBLE y 1.397 0.0100 1.397 0.0100 +PT9 C12 C13 DOUBLE y 1.385 0.0100 1.385 0.0100 +PT9 C11 C12 SINGLE y 1.391 0.0100 1.391 0.0100 +PT9 C10 C11 SINGLE n 1.487 0.0100 1.487 0.0100 +PT9 N3 C10 DOUBLE y 1.343 0.0100 1.343 0.0100 +PT9 C13 C14 SINGLE y 1.377 0.0100 1.377 0.0100 +PT9 N4 C11 DOUBLE y 1.343 0.0100 1.343 0.0100 +PT9 N3 C6 SINGLE y 1.337 0.0100 1.337 0.0100 +PT9 C6 N2 SINGLE n 1.386 0.0100 1.386 0.0100 +PT9 C5 N2 SINGLE n 1.378 0.0177 1.378 0.0177 +PT9 C14 C15 DOUBLE y 1.397 0.0100 1.397 0.0100 +PT9 N4 C15 SINGLE y 1.337 0.0100 1.337 0.0100 +PT9 C15 N5 SINGLE n 1.386 0.0100 1.386 0.0100 +PT9 C5 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +PT9 C5 N1 SINGLE y 1.339 0.0100 1.339 0.0100 +PT9 C3 C4 SINGLE y 1.374 0.0115 1.374 0.0115 +PT9 C1 N1 DOUBLE y 1.343 0.0110 1.343 0.0110 +PT9 C16 N5 SINGLE n 1.378 0.0177 1.378 0.0177 +PT9 C2 C3 DOUBLE y 1.379 0.0142 1.379 0.0142 +PT9 C16 N6 SINGLE y 1.339 0.0100 1.339 0.0100 +PT9 C20 N6 DOUBLE y 1.343 0.0110 1.343 0.0110 +PT9 C16 C17 DOUBLE y 1.398 0.0100 1.398 0.0100 +PT9 C2 C1 SINGLE y 1.373 0.0197 1.373 0.0197 +PT9 C19 C20 SINGLE y 1.373 0.0197 1.373 0.0197 +PT9 C17 C18 SINGLE y 1.374 0.0115 1.374 0.0115 +PT9 C18 C19 DOUBLE y 1.379 0.0142 1.379 0.0142 +PT9 C2 H1 SINGLE n 1.085 0.0150 0.943 0.0187 +PT9 C7 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +PT9 C8 H3 SINGLE n 1.085 0.0150 0.946 0.0152 +PT9 C9 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +PT9 C1 H5 SINGLE n 1.085 0.0150 0.943 0.0175 +PT9 C3 H6 SINGLE n 1.085 0.0150 0.944 0.0187 +PT9 C4 H7 SINGLE n 1.085 0.0150 0.942 0.0200 +PT9 C12 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +PT9 C13 H9 SINGLE n 1.085 0.0150 0.946 0.0152 +PT9 C14 H10 SINGLE n 1.085 0.0150 0.942 0.0200 +PT9 C17 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +PT9 C18 H12 SINGLE n 1.085 0.0150 0.944 0.0187 +PT9 C19 H13 SINGLE n 1.085 0.0150 0.943 0.0187 +PT9 C20 H14 SINGLE n 1.085 0.0150 0.943 0.0175 +PT9 N2 H16 SINGLE n 1.013 0.0120 0.883 0.0200 +PT9 N5 H15 SINGLE n 1.013 0.0120 0.883 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +PT9 C3 C2 C1 118.605 1.50 +PT9 C3 C2 H1 120.765 1.50 +PT9 C1 C2 H1 120.630 1.50 +PT9 C10 N3 C6 118.860 1.50 +PT9 C11 N4 C15 118.860 1.50 +PT9 N2 C5 C4 121.320 3.00 +PT9 N2 C5 N1 116.605 3.00 +PT9 C4 C5 N1 122.074 1.50 +PT9 C7 C6 N3 122.734 1.50 +PT9 C7 C6 N2 120.347 3.00 +PT9 N3 C6 N2 116.919 3.00 +PT9 C8 C7 C6 118.315 1.50 +PT9 C8 C7 H2 121.094 1.50 +PT9 C6 C7 H2 120.591 1.50 +PT9 C9 C8 C7 119.707 1.50 +PT9 C9 C8 H3 120.335 1.50 +PT9 C7 C8 H3 119.958 1.50 +PT9 C8 C9 C10 118.912 1.50 +PT9 C8 C9 H4 120.647 1.50 +PT9 C10 C9 H4 120.441 1.50 +PT9 N1 C1 C2 123.988 1.50 +PT9 N1 C1 H5 117.663 1.50 +PT9 C2 C1 H5 118.349 1.50 +PT9 C4 C3 C2 119.994 1.50 +PT9 C4 C3 H6 119.721 1.50 +PT9 C2 C3 H6 120.285 1.50 +PT9 C5 C4 C3 118.580 1.50 +PT9 C5 C4 H7 120.458 1.50 +PT9 C3 C4 H7 120.962 1.50 +PT9 C9 C10 C11 121.774 1.50 +PT9 C9 C10 N3 121.472 1.50 +PT9 C11 C10 N3 116.754 1.72 +PT9 C12 C11 C10 121.774 1.50 +PT9 C12 C11 N4 121.472 1.50 +PT9 C10 C11 N4 116.754 1.72 +PT9 C13 C12 C11 118.912 1.50 +PT9 C13 C12 H8 120.647 1.50 +PT9 C11 C12 H8 120.441 1.50 +PT9 C12 C13 C14 119.707 1.50 +PT9 C12 C13 H9 120.335 1.50 +PT9 C14 C13 H9 119.958 1.50 +PT9 C13 C14 C15 118.315 1.50 +PT9 C13 C14 H10 121.094 1.50 +PT9 C15 C14 H10 120.591 1.50 +PT9 C14 C15 N4 122.734 1.50 +PT9 C14 C15 N5 120.347 3.00 +PT9 N4 C15 N5 116.919 3.00 +PT9 N5 C16 N6 116.605 3.00 +PT9 N5 C16 C17 121.320 3.00 +PT9 N6 C16 C17 122.074 1.50 +PT9 C16 C17 C18 118.580 1.50 +PT9 C16 C17 H11 120.458 1.50 +PT9 C18 C17 H11 120.962 1.50 +PT9 C17 C18 C19 119.994 1.50 +PT9 C17 C18 H12 119.721 1.50 +PT9 C19 C18 H12 120.285 1.50 +PT9 C20 C19 C18 118.605 1.50 +PT9 C20 C19 H13 120.630 1.50 +PT9 C18 C19 H13 120.765 1.50 +PT9 N6 C20 C19 123.988 1.50 +PT9 N6 C20 H14 117.663 1.50 +PT9 C19 C20 H14 118.349 1.50 +PT9 C5 N1 C1 116.759 1.50 +PT9 C6 N2 C5 128.923 3.00 +PT9 C6 N2 H16 115.539 3.00 +PT9 C5 N2 H16 115.539 3.00 +PT9 C15 N5 C16 128.923 3.00 +PT9 C15 N5 H15 115.539 3.00 +PT9 C16 N5 H15 115.539 3.00 +PT9 C16 N6 C20 116.759 1.50 +PT9 N3 PT1 N4 90.006 6.276 +PT9 N3 PT1 N6 180.0 5.025 +PT9 N3 PT1 N1 90.006 6.276 +PT9 N4 PT1 N6 90.006 6.276 +PT9 N4 PT1 N1 180.0 5.025 +PT9 N6 PT1 N1 90.006 6.276 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +PT9 const_97 N1 C1 C2 C3 0.000 0.0 1 +PT9 const_100 H5 C1 C2 H1 0.000 0.0 1 +PT9 const_53 C1 C2 C3 C4 0.000 0.0 1 +PT9 const_56 H1 C2 C3 H6 0.000 0.0 1 +PT9 sp2_sp2_69 C9 C10 C11 C12 180.000 5.0 2 +PT9 sp2_sp2_72 N3 C10 C11 N4 180.000 5.0 2 +PT9 const_21 N4 C11 C12 C13 0.000 0.0 1 +PT9 const_24 C10 C11 C12 H8 0.000 0.0 1 +PT9 const_25 C11 C12 C13 C14 0.000 0.0 1 +PT9 const_28 H8 C12 C13 H9 0.000 0.0 1 +PT9 const_29 C12 C13 C14 C15 0.000 0.0 1 +PT9 const_32 H9 C13 C14 H10 0.000 0.0 1 +PT9 const_33 C13 C14 C15 N4 0.000 0.0 1 +PT9 const_36 H10 C14 C15 N5 0.000 0.0 1 +PT9 sp2_sp2_85 C14 C15 N5 C16 180.000 5.0 2 +PT9 sp2_sp2_88 N4 C15 N5 H15 180.000 5.0 2 +PT9 const_93 N6 C16 C17 C18 0.000 0.0 1 +PT9 const_96 N5 C16 C17 H11 0.000 0.0 1 +PT9 sp2_sp2_89 C17 C16 N5 C15 180.000 5.0 2 +PT9 sp2_sp2_92 N6 C16 N5 H15 180.000 5.0 2 +PT9 const_37 C17 C16 N6 C20 0.000 0.0 1 +PT9 const_49 C16 C17 C18 C19 0.000 0.0 1 +PT9 const_52 H11 C17 C18 H12 0.000 0.0 1 +PT9 const_45 C17 C18 C19 C20 0.000 0.0 1 +PT9 const_48 H12 C18 C19 H13 0.000 0.0 1 +PT9 const_sp2_sp2_1 C9 C10 N3 C6 0.000 0.0 1 +PT9 const_73 C7 C6 N3 C10 0.000 0.0 1 +PT9 const_41 C18 C19 C20 N6 0.000 0.0 1 +PT9 const_44 H13 C19 C20 H14 0.000 0.0 1 +PT9 const_39 C19 C20 N6 C16 0.000 0.0 1 +PT9 const_19 C12 C11 N4 C15 0.000 0.0 1 +PT9 const_83 C14 C15 N4 C11 0.000 0.0 1 +PT9 const_61 C3 C4 C5 N1 0.000 0.0 1 +PT9 const_64 H7 C4 C5 N2 0.000 0.0 1 +PT9 const_65 C4 C5 N1 C1 0.000 0.0 1 +PT9 sp2_sp2_79 C4 C5 N2 C6 180.000 5.0 2 +PT9 sp2_sp2_82 N1 C5 N2 H16 180.000 5.0 2 +PT9 sp2_sp2_75 C7 C6 N2 C5 180.000 5.0 2 +PT9 sp2_sp2_78 N3 C6 N2 H16 180.000 5.0 2 +PT9 const_15 N3 C6 C7 C8 0.000 0.0 1 +PT9 const_18 N2 C6 C7 H2 0.000 0.0 1 +PT9 const_11 C6 C7 C8 C9 0.000 0.0 1 +PT9 const_14 H2 C7 C8 H3 0.000 0.0 1 +PT9 const_sp2_sp2_7 C7 C8 C9 C10 0.000 0.0 1 +PT9 const_10 H3 C8 C9 H4 0.000 0.0 1 +PT9 const_sp2_sp2_3 N3 C10 C9 C8 0.000 0.0 1 +PT9 const_sp2_sp2_6 C11 C10 C9 H4 0.000 0.0 1 +PT9 const_67 C2 C1 N1 C5 0.000 0.0 1 +PT9 const_57 C2 C3 C4 C5 0.000 0.0 1 +PT9 const_60 H6 C3 C4 H7 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +PT9 plan-1 C1 0.020 +PT9 plan-1 C2 0.020 +PT9 plan-1 C3 0.020 +PT9 plan-1 C4 0.020 +PT9 plan-1 C5 0.020 +PT9 plan-1 H1 0.020 +PT9 plan-1 H5 0.020 +PT9 plan-1 H6 0.020 +PT9 plan-1 H7 0.020 +PT9 plan-1 N1 0.020 +PT9 plan-1 N2 0.020 +PT9 plan-2 C10 0.020 +PT9 plan-2 C11 0.020 +PT9 plan-2 C6 0.020 +PT9 plan-2 C7 0.020 +PT9 plan-2 C8 0.020 +PT9 plan-2 C9 0.020 +PT9 plan-2 H2 0.020 +PT9 plan-2 H3 0.020 +PT9 plan-2 H4 0.020 +PT9 plan-2 N2 0.020 +PT9 plan-2 N3 0.020 +PT9 plan-3 C10 0.020 +PT9 plan-3 C11 0.020 +PT9 plan-3 C12 0.020 +PT9 plan-3 C13 0.020 +PT9 plan-3 C14 0.020 +PT9 plan-3 C15 0.020 +PT9 plan-3 H10 0.020 +PT9 plan-3 H8 0.020 +PT9 plan-3 H9 0.020 +PT9 plan-3 N4 0.020 +PT9 plan-3 N5 0.020 +PT9 plan-4 C16 0.020 +PT9 plan-4 C17 0.020 +PT9 plan-4 C18 0.020 +PT9 plan-4 C19 0.020 +PT9 plan-4 C20 0.020 +PT9 plan-4 H11 0.020 +PT9 plan-4 H12 0.020 +PT9 plan-4 H13 0.020 +PT9 plan-4 H14 0.020 +PT9 plan-4 N5 0.020 +PT9 plan-4 N6 0.020 +PT9 plan-5 C5 0.020 +PT9 plan-5 C6 0.020 +PT9 plan-5 H16 0.020 +PT9 plan-5 N2 0.020 +PT9 plan-6 C15 0.020 +PT9 plan-6 C16 0.020 +PT9 plan-6 H15 0.020 +PT9 plan-6 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PT9 ring-1 C2 YES +PT9 ring-1 C5 YES +PT9 ring-1 C1 YES +PT9 ring-1 C3 YES +PT9 ring-1 C4 YES +PT9 ring-1 N1 YES +PT9 ring-2 N3 YES +PT9 ring-2 C6 YES +PT9 ring-2 C7 YES +PT9 ring-2 C8 YES +PT9 ring-2 C9 YES +PT9 ring-2 C10 YES +PT9 ring-3 N4 YES +PT9 ring-3 C11 YES +PT9 ring-3 C12 YES +PT9 ring-3 C13 YES +PT9 ring-3 C14 YES +PT9 ring-3 C15 YES +PT9 ring-4 C16 YES +PT9 ring-4 C17 YES +PT9 ring-4 C18 YES +PT9 ring-4 C19 YES +PT9 ring-4 C20 YES +PT9 ring-4 N6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PT9 acedrg 290 "dictionary generator" +PT9 acedrg_database 12 "data source" +PT9 rdkit 2019.09.1 "Chemoinformatics tool" +PT9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PT9 servalcat 0.4.62 'optimization tool' diff --git a/p/PTE.cif b/p/PTE.cif index 4dc50086b8..62e882d721 100644 --- a/p/PTE.cif +++ b/p/PTE.cif @@ -7,95 +7,99 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PTE PTE 'TUNGSTOPTERIN COFACTOR ' NON-POLYMER 77 52 . +PTE PTE "TUNGSTOPTERIN COFACTOR" NON-POLYMER 77 50 . data_comp_PTE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTE O7P O OP -0.500 -0.277 0.057 0.654 -PTE P2 P P 0.000 -0.603 1.378 1.334 -PTE O6P O OP -0.500 -0.918 2.520 0.384 -PTE O8P O O2 0.000 0.704 1.777 2.167 -PTE C21 C CH2 0.000 1.854 1.880 1.304 -PTE H211 H H 0.000 1.627 2.535 0.460 -PTE H212 H H 0.000 2.128 0.890 0.931 -PTE C22 C CH1 0.000 3.005 2.457 2.096 -PTE H22 H H 0.000 2.717 3.449 2.470 -PTE O22 O O2 0.000 3.129 1.557 3.210 -PTE C34 C CH1 0.000 4.259 1.902 3.980 -PTE H34 H H 0.000 4.177 2.962 4.260 -PTE N33 N NH1 0.000 4.476 1.120 5.195 -PTE H33 H H 0.000 4.435 1.522 6.120 -PTE C32 C CR6 0.000 4.735 -0.176 4.979 -PTE N31 N NRD6 0.000 4.535 -1.109 5.920 -PTE C30 C CR6 0.000 5.116 -2.329 5.809 -PTE N30 N NH2 0.000 4.753 -3.248 6.742 -PTE H302 H H 0.000 5.149 -4.177 6.717 -PTE H301 H H 0.000 4.087 -3.003 7.461 -PTE N29 N NR16 0.000 5.801 -2.693 4.726 -PTE H29 H H 0.000 6.296 -3.607 4.741 -PTE C28 C CR6 0.000 5.886 -1.946 3.619 -PTE O28 O O 0.000 5.199 -2.429 2.688 -PTE C27 C CR6 0.000 5.587 -0.517 3.804 -PTE N26 N NH1 0.000 5.684 0.334 2.758 -PTE H26 H H 0.000 5.898 0.009 1.826 -PTE C25 C CH1 0.000 5.465 1.742 3.047 -PTE H25 H H 0.000 6.348 2.102 3.594 -PTE C24 C C 0.000 5.370 2.541 1.786 -PTE S24 S SH1 0.000 6.802 2.903 0.957 -PTE H24 H H 0.000 7.558 3.703 1.704 -PTE C23 C C 0.000 4.199 2.606 1.182 -PTE S23 S SH1 0.000 4.101 3.609 -0.183 -PTE H23 H H 0.000 5.310 4.083 -0.475 -PTE O5P O O2 0.000 -1.887 1.125 2.304 -PTE MG1 MG MG 0.000 -3.311 0.437 1.123 -PTE O1G O OH1 0.000 -3.522 1.746 -0.515 -PTE HO12 H H 0.000 -3.759 2.678 -0.373 -PTE O2G O OH1 0.000 -2.562 -1.188 0.009 -PTE HO22 H H 0.000 -2.228 -1.981 0.460 -PTE O1P O O2 0.000 -5.135 -0.067 1.696 -PTE P1 P P 0.000 -5.889 -0.564 0.340 -PTE O2P O OP -0.500 -5.249 -1.855 -0.141 -PTE O3P O OP -0.500 -5.840 0.580 -0.660 -PTE O4P O O2 0.000 -7.441 -0.858 0.586 -PTE C1 C CH2 0.000 -8.102 -1.183 -0.656 -PTE H11 H H 0.000 -7.581 -1.999 -1.160 -PTE H12 H H 0.000 -8.129 -0.310 -1.311 -PTE C2 C CH1 0.000 -9.511 -1.610 -0.327 -PTE H2 H H 0.000 -9.475 -2.492 0.329 -PTE O2 O O2 0.000 -10.012 -0.486 0.422 -PTE C14 C CH1 0.000 -11.356 -0.745 0.741 -PTE H14 H H 0.000 -11.401 -1.736 1.214 -PTE C5 C CH1 0.000 -12.105 -0.831 -0.591 -PTE H5 H H 0.000 -13.117 -1.193 -0.362 -PTE C4 C C 0.000 -11.529 -1.771 -1.597 -PTE S4 S S2 0.000 -12.527 -2.348 -2.807 -PTE W1 W W 0.000 -14.758 -1.359 -2.241 -PTE C3 C C 0.000 -10.228 -1.975 -1.606 -PTE S3 S SH1 0.000 -9.619 -3.178 -2.635 -PTE H3 H H 0.000 -10.605 -3.668 -3.380 -PTE N13 N NH1 0.000 -12.040 0.198 1.621 -PTE H13 H H 0.000 -12.344 -0.046 2.553 -PTE C12 C CR6 0.000 -12.231 1.407 1.091 -PTE C7 C CR6 0.000 -12.569 1.485 -0.356 -PTE N6 N NH1 0.000 -12.254 0.477 -1.188 -PTE H6 H H 0.000 -12.129 0.627 -2.179 -PTE N11 N NRD6 0.000 -12.419 2.494 1.846 -PTE C10 C CR6 0.000 -12.925 3.620 1.290 -PTE N10 N NH2 0.000 -12.953 4.709 2.099 -PTE H102 H H 0.000 -12.610 4.643 3.047 -PTE H101 H H 0.000 -13.316 5.586 1.755 -PTE N9 N NR16 0.000 -13.119 3.754 -0.021 -PTE H9 H H 0.000 -13.570 4.625 -0.366 -PTE C8 C CR6 0.000 -12.767 2.829 -0.915 -PTE O8 O O 0.000 -11.770 3.190 -1.585 +PTE W1 W1 W W 1.00 17.577 0.397 -20.936 +PTE MG1 MG1 MG MG 2.00 20.383 5.153 -26.326 +PTE C1 C1 C CH2 0 20.087 1.354 -25.751 +PTE C2 C2 C CH1 0 20.716 0.229 -24.942 +PTE C3 C3 C CR6 0 20.134 0.166 -23.547 +PTE S3 S3 S SH1 0 18.628 -0.724 -23.333 +PTE C4 C4 C CR6 0 20.783 0.735 -22.533 +PTE S4 S4 S S1 -1 19.958 1.543 -21.312 +PTE C5 C5 C CH1 0 22.316 0.670 -22.458 +PTE N6 N6 N NR16 0 22.893 1.981 -22.157 +PTE C7 C7 C CR66 0 24.160 2.363 -22.571 +PTE C8 C8 C CR6 0 24.777 3.573 -22.082 +PTE O8 O8 O O 0 24.279 4.345 -21.270 +PTE N9 N9 N NR16 0 26.047 3.830 -22.588 +PTE C10 C10 C CR6 0 26.658 3.006 -23.491 +PTE N10 N10 N NH2 0 27.872 3.341 -23.918 +PTE N11 N11 N NRD6 0 26.091 1.888 -23.953 +PTE C12 C12 C CR66 0 24.848 1.574 -23.512 +PTE N13 N13 N NR16 0 24.300 0.428 -24.000 +PTE C14 C14 C CH1 0 22.910 0.054 -23.769 +PTE O2 O2 O O2 0 22.142 0.452 -24.922 +PTE C21 C21 C CH2 0 18.745 6.002 -22.887 +PTE C22 C22 C CH1 0 17.398 5.935 -22.177 +PTE C23 C23 C CR6 0 17.130 4.557 -21.613 +PTE S23 S23 S SH1 0 17.889 4.134 -20.079 +PTE C24 C24 C CR6 0 16.267 3.703 -22.283 +PTE S24 S24 S SH1 0 16.494 1.955 -22.251 +PTE C25 C25 C CH1 0 15.082 4.231 -23.077 +PTE N26 N26 N NR16 0 15.064 3.711 -24.445 +PTE C27 C27 C CR66 0 14.463 4.387 -25.496 +PTE C28 C28 C CR6 0 14.252 3.755 -26.776 +PTE O28 O28 O O 0 14.546 2.596 -27.052 +PTE N29 N29 N NR16 0 13.643 4.558 -27.735 +PTE C30 C30 C CR6 0 13.286 5.853 -27.486 +PTE N30 N30 N NH2 0 12.713 6.541 -28.471 +PTE N31 N31 N NRD6 0 13.485 6.449 -26.307 +PTE C32 C32 C CR66 0 14.081 5.732 -25.324 +PTE N33 N33 N NR16 0 14.268 6.366 -24.133 +PTE C34 C34 C CH1 0 15.058 5.795 -23.049 +PTE O22 O22 O O2 0 16.392 6.338 -23.130 +PTE P1 P1 P P 0 20.310 2.548 -28.121 +PTE O1P O1P O OP -1 21.151 3.694 -27.565 +PTE O2P O2P O OP -1 20.834 2.071 -29.465 +PTE O3P O3P O O 0 18.816 2.830 -28.188 +PTE O4P O4P O O2 0 20.514 1.279 -27.131 +PTE P2 P2 P P 0 20.089 7.643 -24.503 +PTE O5P O5P O OP -1 19.567 6.953 -25.759 +PTE O6P O6P O OP -1 20.104 9.155 -24.654 +PTE O7P O7P O O 0 21.434 7.122 -24.017 +PTE O8P O8P O O2 0 19.014 7.357 -23.321 +PTE O1G O1G O OH2 0 18.477 4.439 -26.146 +PTE O2G O2G O OH2 0 21.408 4.587 -24.791 +PTE H11 H11 H H 0 20.350 2.215 -25.364 +PTE H12 H12 H H 0 19.109 1.283 -25.697 +PTE H2 H2 H H 0 20.532 -0.626 -25.414 +PTE H3 H3 H HSH1 0 17.689 0.035 -23.457 +PTE H5 H5 H H 0 22.557 0.054 -21.720 +PTE H6 H6 H H 0 22.449 2.537 -21.656 +PTE H9 H9 H H 0 26.468 4.553 -22.315 +PTE H101 H101 H H 0 28.292 2.832 -24.497 +PTE H102 H102 H H 0 28.263 4.071 -23.625 +PTE H13 H13 H H 0 24.801 -0.089 -24.514 +PTE H14 H14 H H 0 22.878 -0.933 -23.695 +PTE H211 H211 H H 0 18.731 5.397 -23.658 +PTE H212 H212 H H 0 19.449 5.698 -22.275 +PTE H22 H22 H H 0 17.415 6.592 -21.431 +PTE H23 H23 H HSH1 0 17.033 3.848 -19.269 +PTE H24 H24 H HSH1 0 15.412 1.408 -22.244 +PTE H25 H25 H H 0 14.259 3.921 -22.620 +PTE H26 H26 H H 0 15.394 2.922 -24.607 +PTE H29 H29 H H 0 13.485 4.215 -28.530 +PTE H301 H301 H H 0 12.471 7.375 -28.343 +PTE H302 H302 H H 0 12.572 6.167 -29.253 +PTE H33 H33 H H 0 13.928 7.176 -24.034 +PTE H34 H34 H H 0 14.648 6.089 -22.197 +PTE HO11 HO11 H H 0 17.935 5.099 -26.018 +PTE HO12 HO12 H H 0 18.410 3.915 -25.465 +PTE HO21 HO21 H H 0 20.893 4.216 -24.208 +PTE HO22 HO22 H H 0 21.989 3.998 -25.035 loop_ _chem_comp_tree.comp_id @@ -103,181 +107,266 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PTE O7P n/a P2 START -PTE P2 O7P O5P . -PTE O6P P2 . . -PTE O8P P2 C21 . -PTE C21 O8P C22 . -PTE H211 C21 . . -PTE H212 C21 . . -PTE C22 C21 O22 . -PTE H22 C22 . . -PTE O22 C22 C34 . -PTE C34 O22 C25 . -PTE H34 C34 . . -PTE N33 C34 C32 . -PTE H33 N33 . . -PTE C32 N33 C27 . -PTE N31 C32 C30 . -PTE C30 N31 N29 . -PTE N30 C30 H301 . -PTE H302 N30 . . -PTE H301 N30 . . -PTE N29 C30 C28 . -PTE H29 N29 . . -PTE C28 N29 O28 . -PTE O28 C28 . . -PTE C27 C32 N26 . -PTE N26 C27 H26 . -PTE H26 N26 . . -PTE C25 C34 C24 . -PTE H25 C25 . . -PTE C24 C25 C23 . -PTE S24 C24 H24 . -PTE H24 S24 . . -PTE C23 C24 S23 . -PTE S23 C23 H23 . -PTE H23 S23 . . -PTE O5P P2 MG1 . -PTE MG1 O5P O1P . -PTE O1G MG1 HO12 . -PTE HO12 O1G . . -PTE O2G MG1 HO22 . -PTE HO22 O2G . . -PTE O1P MG1 P1 . -PTE P1 O1P O4P . -PTE O2P P1 . . -PTE O3P P1 . . -PTE O4P P1 C1 . -PTE C1 O4P C2 . -PTE H11 C1 . . -PTE H12 C1 . . -PTE C2 C1 O2 . -PTE H2 C2 . . -PTE O2 C2 C14 . -PTE C14 O2 N13 . -PTE H14 C14 . . -PTE C5 C14 C4 . -PTE H5 C5 . . -PTE C4 C5 C3 . -PTE S4 C4 W1 . -PTE W1 S4 . . -PTE C3 C4 S3 . -PTE S3 C3 H3 . -PTE H3 S3 . . -PTE N13 C14 C12 . -PTE H13 N13 . . -PTE C12 N13 N11 . -PTE C7 C12 N6 . -PTE N6 C7 H6 . -PTE H6 N6 . . -PTE N11 C12 C10 . -PTE C10 N11 N9 . -PTE N10 C10 H101 . -PTE H102 N10 . . -PTE H101 N10 . . -PTE N9 C10 C8 . -PTE H9 N9 . . -PTE C8 N9 O8 . -PTE O8 C8 . END -PTE C2 C3 . ADD -PTE C5 N6 . ADD -PTE C7 C8 . ADD -PTE C22 C23 . ADD -PTE C25 N26 . ADD -PTE C27 C28 . ADD +PTE O7P n/a P2 START +PTE P2 O7P O5P . +PTE O6P P2 . . +PTE O8P P2 C21 . +PTE C21 O8P C22 . +PTE H211 C21 . . +PTE H212 C21 . . +PTE C22 C21 O22 . +PTE H22 C22 . . +PTE O22 C22 C34 . +PTE C34 O22 C25 . +PTE H34 C34 . . +PTE N33 C34 C32 . +PTE H33 N33 . . +PTE C32 N33 C27 . +PTE N31 C32 C30 . +PTE C30 N31 N29 . +PTE N30 C30 H301 . +PTE H302 N30 . . +PTE H301 N30 . . +PTE N29 C30 C28 . +PTE H29 N29 . . +PTE C28 N29 O28 . +PTE O28 C28 . . +PTE C27 C32 N26 . +PTE N26 C27 H26 . +PTE H26 N26 . . +PTE C25 C34 C24 . +PTE H25 C25 . . +PTE C24 C25 C23 . +PTE S24 C24 H24 . +PTE H24 S24 . . +PTE C23 C24 S23 . +PTE S23 C23 H23 . +PTE H23 S23 . . +PTE O5P P2 MG1 . +PTE MG1 O5P O1P . +PTE O1G MG1 HO12 . +PTE HO12 O1G . . +PTE O2G MG1 HO22 . +PTE HO22 O2G . . +PTE O1P MG1 P1 . +PTE P1 O1P O4P . +PTE O2P P1 . . +PTE O3P P1 . . +PTE O4P P1 C1 . +PTE C1 O4P C2 . +PTE H11 C1 . . +PTE H12 C1 . . +PTE C2 C1 O2 . +PTE H2 C2 . . +PTE O2 C2 C14 . +PTE C14 O2 N13 . +PTE H14 C14 . . +PTE C5 C14 C4 . +PTE H5 C5 . . +PTE C4 C5 C3 . +PTE S4 C4 W1 . +PTE W1 S4 . . +PTE C3 C4 S3 . +PTE S3 C3 H3 . +PTE H3 S3 . . +PTE N13 C14 C12 . +PTE H13 N13 . . +PTE C12 N13 N11 . +PTE C7 C12 N6 . +PTE N6 C7 H6 . +PTE H6 N6 . . +PTE N11 C12 C10 . +PTE C10 N11 N9 . +PTE N10 C10 H101 . +PTE H102 N10 . . +PTE H101 N10 . . +PTE N9 C10 C8 . +PTE H9 N9 . . +PTE C8 N9 O8 . +PTE O8 C8 . END +PTE C2 C3 . ADD +PTE C5 N6 . ADD +PTE C7 C8 . ADD +PTE C22 C23 . ADD +PTE C25 N26 . ADD +PTE C27 C28 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PTE C1 C(C[6]C[6]O[6]H)(OP)(H)2 +PTE C2 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +PTE C3 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(SH){1|C<4>,1|H<1>,1|N<3>} +PTE S3 S(C[6]C[6]2)(H) +PTE C4 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PTE S4 S(C[6]C[6,6]C[6]) +PTE C5 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +PTE N6 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +PTE C7 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +PTE C8 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PTE O8 O(C[6a]C[6,6a]N[6a]) +PTE N9 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +PTE C10 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +PTE N10 N(C[6a]N[6a]2)(H)2 +PTE N11 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +PTE C12 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +PTE N13 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PTE C14 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +PTE O2 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<2>,2|C<3>,2|H<1>} +PTE C21 C(C[6]C[6]O[6]H)(OP)(H)2 +PTE C22 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>} +PTE C23 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(SH){1|C<4>,1|H<1>,1|N<3>} +PTE S23 S(C[6]C[6]2)(H) +PTE C24 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(SH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PTE S24 S(C[6]C[6,6]C[6])(H) +PTE C25 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>} +PTE N26 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<2>,2|N<3>} +PTE C27 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +PTE C28 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PTE O28 O(C[6a]C[6,6a]N[6a]) +PTE N29 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +PTE C30 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +PTE N30 N(C[6a]N[6a]2)(H)2 +PTE N31 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +PTE C32 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +PTE N33 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PTE C34 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<2>,2|C<3>,2|H<1>} +PTE O22 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<2>,2|C<3>,2|H<1>} +PTE P1 P(OC)(O)3 +PTE O1P O(PO3) +PTE O2P O(PO3) +PTE O3P O(PO3) +PTE O4P O(CC[6]HH)(PO3) +PTE P2 P(OC)(O)3 +PTE O5P O(PO3) +PTE O6P O(PO3) +PTE O7P O(PO3) +PTE O8P O(CC[6]HH)(PO3) +PTE O1G O(H)2 +PTE O2G O(H)2 +PTE H11 H(CC[6]HO) +PTE H12 H(CC[6]HO) +PTE H2 H(C[6]C[6]O[6]C) +PTE H3 H(SC[6]) +PTE H5 H(C[6,6]C[6,6]C[6]N[6]) +PTE H6 H(N[6]C[6,6a]C[6,6]) +PTE H9 H(N[6a]C[6a]2) +PTE H101 H(NC[6a]H) +PTE H102 H(NC[6a]H) +PTE H13 H(N[6]C[6,6a]C[6,6]) +PTE H14 H(C[6,6]C[6,6]N[6]O[6]) +PTE H211 H(CC[6]HO) +PTE H212 H(CC[6]HO) +PTE H22 H(C[6]C[6]O[6]C) +PTE H23 H(SC[6]) +PTE H24 H(SC[6]) +PTE H25 H(C[6,6]C[6,6]C[6]N[6]) +PTE H26 H(N[6]C[6,6a]C[6,6]) +PTE H29 H(N[6a]C[6a]2) +PTE H301 H(NC[6a]H) +PTE H302 H(NC[6a]H) +PTE H33 H(N[6]C[6,6a]C[6,6]) +PTE H34 H(C[6,6]C[6,6]N[6]O[6]) +PTE HO11 H(OH) +PTE HO12 H(OH) +PTE HO21 H(OH) +PTE HO22 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTE C2 C1 single 1.524 0.020 1.524 0.020 -PTE C1 O4P single 1.426 0.020 1.426 0.020 -PTE H11 C1 single 1.089 0.010 0.989 0.005 -PTE H12 C1 single 1.089 0.010 0.989 0.005 -PTE C2 C3 single 1.500 0.020 1.500 0.020 -PTE O2 C2 single 1.426 0.020 1.426 0.020 -PTE H2 C2 single 1.089 0.010 0.989 0.005 -PTE S3 C3 single 1.690 0.020 1.690 0.020 -PTE C3 C4 double 1.330 0.020 1.330 0.020 -PTE H3 S3 single 1.338 0.010 1.171 0.208 -PTE S4 C4 single 1.665 0.020 1.665 0.020 -PTE C4 C5 single 1.500 0.020 1.500 0.020 -PTE W1 S4 single 2.500 0.020 2.500 0.020 -PTE C5 N6 single 1.450 0.020 1.450 0.020 -PTE C5 C14 single 1.524 0.020 1.524 0.020 -PTE H5 C5 single 1.089 0.010 0.989 0.005 -PTE N6 C7 single 1.350 0.020 1.350 0.020 -PTE H6 N6 single 1.016 0.010 0.899 0.007 -PTE C7 C8 single 1.487 0.020 1.487 0.020 -PTE C7 C12 double 1.487 0.020 1.487 0.020 -PTE O8 C8 double 1.250 0.020 1.250 0.020 -PTE C8 N9 single 1.337 0.020 1.337 0.020 -PTE N9 C10 single 1.337 0.020 1.337 0.020 -PTE H9 N9 single 1.016 0.010 0.899 0.007 -PTE N10 C10 single 1.355 0.020 1.355 0.020 -PTE C10 N11 double 1.350 0.020 1.350 0.020 -PTE H101 N10 single 1.016 0.010 0.899 0.007 -PTE H102 N10 single 1.016 0.010 0.899 0.007 -PTE N11 C12 single 1.350 0.020 1.350 0.020 -PTE C12 N13 single 1.350 0.020 1.350 0.020 -PTE N13 C14 single 1.450 0.020 1.450 0.020 -PTE H13 N13 single 1.016 0.010 0.899 0.007 -PTE C14 O2 single 1.426 0.020 1.426 0.020 -PTE H14 C14 single 1.089 0.010 0.989 0.005 -PTE C22 C21 single 1.524 0.020 1.524 0.020 -PTE C21 O8P single 1.426 0.020 1.426 0.020 -PTE H211 C21 single 1.089 0.010 0.989 0.005 -PTE H212 C21 single 1.089 0.010 0.989 0.005 -PTE C22 C23 single 1.500 0.020 1.500 0.020 -PTE O22 C22 single 1.426 0.020 1.426 0.020 -PTE H22 C22 single 1.089 0.010 0.989 0.005 -PTE S23 C23 single 1.690 0.020 1.690 0.020 -PTE C23 C24 double 1.330 0.020 1.330 0.020 -PTE H23 S23 single 1.338 0.010 1.171 0.208 -PTE S24 C24 single 1.690 0.020 1.690 0.020 -PTE C24 C25 single 1.500 0.020 1.500 0.020 -PTE H24 S24 single 1.338 0.010 1.171 0.208 -PTE C25 N26 single 1.450 0.020 1.450 0.020 -PTE C25 C34 single 1.524 0.020 1.524 0.020 -PTE H25 C25 single 1.089 0.010 0.989 0.005 -PTE N26 C27 single 1.350 0.020 1.350 0.020 -PTE H26 N26 single 1.016 0.010 0.899 0.007 -PTE C27 C28 single 1.487 0.020 1.487 0.020 -PTE C27 C32 double 1.487 0.020 1.487 0.020 -PTE O28 C28 double 1.250 0.020 1.250 0.020 -PTE C28 N29 single 1.337 0.020 1.337 0.020 -PTE N29 C30 single 1.337 0.020 1.337 0.020 -PTE H29 N29 single 1.016 0.010 0.899 0.007 -PTE N30 C30 single 1.355 0.020 1.355 0.020 -PTE C30 N31 double 1.350 0.020 1.350 0.020 -PTE H301 N30 single 1.016 0.010 0.899 0.007 -PTE H302 N30 single 1.016 0.010 0.899 0.007 -PTE N31 C32 single 1.350 0.020 1.350 0.020 -PTE C32 N33 single 1.350 0.020 1.350 0.020 -PTE N33 C34 single 1.450 0.020 1.450 0.020 -PTE H33 N33 single 1.016 0.010 0.899 0.007 -PTE C34 O22 single 1.426 0.020 1.426 0.020 -PTE H34 C34 single 1.089 0.010 0.989 0.005 -PTE P1 O1P single 1.610 0.020 1.610 0.020 -PTE O2P P1 deloc 1.510 0.020 1.510 0.020 -PTE O3P P1 deloc 1.510 0.020 1.510 0.020 -PTE O4P P1 single 1.610 0.020 1.610 0.020 -PTE O1P MG1 single 1.970 0.020 1.970 0.020 -PTE O5P P2 single 1.610 0.020 1.610 0.020 -PTE O6P P2 deloc 1.510 0.020 1.510 0.020 -PTE P2 O7P deloc 1.510 0.020 1.510 0.020 -PTE O8P P2 single 1.610 0.020 1.610 0.020 -PTE MG1 O5P single 1.970 0.020 1.970 0.020 -PTE O1G MG1 single 2.069 0.020 2.069 0.020 -PTE O2G MG1 single 2.069 0.020 2.069 0.020 -PTE HO12 O1G single 0.970 0.012 0.839 0.014 -PTE HO22 O2G single 0.970 0.012 0.839 0.014 +PTE S4 W1 SING n 2.67 0.2 2.67 0.2 +PTE O1P MG1 SING n 2.04 0.04 2.04 0.04 +PTE O5P MG1 SING n 2.04 0.04 2.04 0.04 +PTE MG1 O1G SING n 2.04 0.04 2.04 0.04 +PTE MG1 O2G SING n 1.93 0.01 1.93 0.01 +PTE C1 C2 SINGLE n 1.520 0.0171 1.520 0.0171 +PTE C1 O4P SINGLE n 1.443 0.0200 1.443 0.0200 +PTE C2 C3 SINGLE n 1.502 0.0152 1.502 0.0152 +PTE C2 O2 SINGLE n 1.434 0.0121 1.434 0.0121 +PTE C3 S3 SINGLE n 1.759 0.0136 1.759 0.0136 +PTE C3 C4 DOUBLE n 1.325 0.0101 1.325 0.0101 +PTE C4 S4 SINGLE n 1.672 0.0199 1.672 0.0199 +PTE C4 C5 SINGLE n 1.508 0.0200 1.508 0.0200 +PTE C5 N6 SINGLE n 1.458 0.0103 1.458 0.0103 +PTE C5 C14 SINGLE n 1.539 0.0166 1.539 0.0166 +PTE N6 C7 SINGLE n 1.374 0.0200 1.374 0.0200 +PTE C7 C8 SINGLE y 1.447 0.0200 1.447 0.0200 +PTE C7 C12 DOUBLE y 1.409 0.0193 1.409 0.0193 +PTE C8 O8 DOUBLE n 1.227 0.0196 1.227 0.0196 +PTE C8 N9 SINGLE y 1.391 0.0100 1.391 0.0100 +PTE N9 C10 SINGLE y 1.364 0.0100 1.364 0.0100 +PTE C10 N10 SINGLE n 1.326 0.0123 1.326 0.0123 +PTE C10 N11 DOUBLE y 1.333 0.0117 1.333 0.0117 +PTE N11 C12 SINGLE y 1.355 0.0100 1.355 0.0100 +PTE C12 N13 SINGLE n 1.357 0.0100 1.357 0.0100 +PTE N13 C14 SINGLE n 1.443 0.0170 1.443 0.0170 +PTE C14 O2 SINGLE n 1.435 0.0100 1.435 0.0100 +PTE C21 C22 SINGLE n 1.520 0.0171 1.520 0.0171 +PTE C21 O8P SINGLE n 1.443 0.0200 1.443 0.0200 +PTE C22 C23 SINGLE n 1.502 0.0152 1.502 0.0152 +PTE C22 O22 SINGLE n 1.434 0.0121 1.434 0.0121 +PTE C23 S23 SINGLE n 1.759 0.0136 1.759 0.0136 +PTE C23 C24 DOUBLE n 1.362 0.0200 1.362 0.0200 +PTE C24 S24 SINGLE n 1.759 0.0136 1.759 0.0136 +PTE C24 C25 SINGLE n 1.513 0.0106 1.513 0.0106 +PTE C25 N26 SINGLE n 1.458 0.0103 1.458 0.0103 +PTE C25 C34 SINGLE n 1.539 0.0166 1.539 0.0166 +PTE N26 C27 SINGLE n 1.374 0.0200 1.374 0.0200 +PTE C27 C28 SINGLE y 1.447 0.0200 1.447 0.0200 +PTE C27 C32 DOUBLE y 1.409 0.0193 1.409 0.0193 +PTE C28 O28 DOUBLE n 1.227 0.0196 1.227 0.0196 +PTE C28 N29 SINGLE y 1.391 0.0100 1.391 0.0100 +PTE N29 C30 SINGLE y 1.364 0.0100 1.364 0.0100 +PTE C30 N30 SINGLE n 1.326 0.0123 1.326 0.0123 +PTE C30 N31 DOUBLE y 1.333 0.0117 1.333 0.0117 +PTE N31 C32 SINGLE y 1.355 0.0100 1.355 0.0100 +PTE C32 N33 SINGLE n 1.357 0.0100 1.357 0.0100 +PTE N33 C34 SINGLE n 1.443 0.0170 1.443 0.0170 +PTE C34 O22 SINGLE n 1.435 0.0100 1.435 0.0100 +PTE P1 O1P SINGLE n 1.521 0.0200 1.521 0.0200 +PTE P1 O2P SINGLE n 1.521 0.0200 1.521 0.0200 +PTE P1 O3P DOUBLE n 1.521 0.0200 1.521 0.0200 +PTE P1 O4P SINGLE n 1.620 0.0143 1.620 0.0143 +PTE P2 O5P SINGLE n 1.521 0.0200 1.521 0.0200 +PTE P2 O6P SINGLE n 1.521 0.0200 1.521 0.0200 +PTE P2 O7P DOUBLE n 1.521 0.0200 1.521 0.0200 +PTE P2 O8P SINGLE n 1.620 0.0143 1.620 0.0143 +PTE C1 H11 SINGLE n 1.092 0.0100 0.982 0.0167 +PTE C1 H12 SINGLE n 1.092 0.0100 0.982 0.0167 +PTE C2 H2 SINGLE n 1.092 0.0100 0.994 0.0111 +PTE S3 H3 SINGLE n 1.338 0.0100 1.213 0.0200 +PTE C5 H5 SINGLE n 1.092 0.0100 0.991 0.0141 +PTE N6 H6 SINGLE n 1.013 0.0120 0.870 0.0100 +PTE N9 H9 SINGLE n 1.013 0.0120 0.880 0.0100 +PTE N10 H101 SINGLE n 1.013 0.0120 0.877 0.0200 +PTE N10 H102 SINGLE n 1.013 0.0120 0.877 0.0200 +PTE N13 H13 SINGLE n 1.013 0.0120 0.883 0.0200 +PTE C14 H14 SINGLE n 1.092 0.0100 0.989 0.0184 +PTE C21 H211 SINGLE n 1.092 0.0100 0.982 0.0167 +PTE C21 H212 SINGLE n 1.092 0.0100 0.982 0.0167 +PTE C22 H22 SINGLE n 1.092 0.0100 0.994 0.0111 +PTE S23 H23 SINGLE n 1.338 0.0100 1.213 0.0200 +PTE S24 H24 SINGLE n 1.338 0.0100 1.213 0.0200 +PTE C25 H25 SINGLE n 1.092 0.0100 0.991 0.0141 +PTE N26 H26 SINGLE n 1.013 0.0120 0.870 0.0100 +PTE N29 H29 SINGLE n 1.013 0.0120 0.880 0.0100 +PTE N30 H301 SINGLE n 1.013 0.0120 0.877 0.0200 +PTE N30 H302 SINGLE n 1.013 0.0120 0.877 0.0200 +PTE N33 H33 SINGLE n 1.013 0.0120 0.883 0.0200 +PTE C34 H34 SINGLE n 1.092 0.0100 0.989 0.0184 +PTE O1G HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +PTE O1G HO12 SINGLE n 0.972 0.0180 0.863 0.0200 +PTE O2G HO21 SINGLE n 0.972 0.0180 0.863 0.0200 +PTE O2G HO22 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -286,146 +375,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PTE O7P P2 O6P 119.900 3.000 -PTE O7P P2 O8P 108.200 3.000 -PTE O7P P2 O5P 108.200 3.000 -PTE O6P P2 O8P 108.200 3.000 -PTE O6P P2 O5P 108.200 3.000 -PTE O8P P2 O5P 102.600 3.000 -PTE P2 O8P C21 120.500 3.000 -PTE O8P C21 H211 109.470 3.000 -PTE O8P C21 H212 109.470 3.000 -PTE O8P C21 C22 109.470 3.000 -PTE H211 C21 H212 107.900 3.000 -PTE H211 C21 C22 109.470 3.000 -PTE H212 C21 C22 109.470 3.000 -PTE C21 C22 H22 108.340 3.000 -PTE C21 C22 O22 109.470 3.000 -PTE C21 C22 C23 109.470 3.000 -PTE H22 C22 O22 109.470 3.000 -PTE H22 C22 C23 108.810 3.000 -PTE O22 C22 C23 109.470 3.000 -PTE C22 O22 C34 111.800 3.000 -PTE O22 C34 H34 109.470 3.000 -PTE O22 C34 N33 109.500 3.000 -PTE O22 C34 C25 109.470 3.000 -PTE H34 C34 N33 108.550 3.000 -PTE H34 C34 C25 108.340 3.000 -PTE N33 C34 C25 110.000 3.000 -PTE C34 N33 H33 118.500 3.000 -PTE C34 N33 C32 120.000 3.000 -PTE H33 N33 C32 120.000 3.000 -PTE N33 C32 N31 120.000 3.000 -PTE N33 C32 C27 120.000 3.000 -PTE N31 C32 C27 120.000 3.000 -PTE C32 N31 C30 120.000 3.000 -PTE N31 C30 N30 120.000 3.000 -PTE N31 C30 N29 120.000 3.000 -PTE N30 C30 N29 120.000 3.000 -PTE C30 N30 H302 120.000 3.000 -PTE C30 N30 H301 120.000 3.000 -PTE H302 N30 H301 120.000 3.000 -PTE C30 N29 H29 120.000 3.000 -PTE C30 N29 C28 120.000 3.000 -PTE H29 N29 C28 120.000 3.000 -PTE N29 C28 O28 120.000 3.000 -PTE N29 C28 C27 120.000 3.000 -PTE O28 C28 C27 120.000 3.000 -PTE C32 C27 N26 120.000 3.000 -PTE C32 C27 C28 120.000 3.000 -PTE N26 C27 C28 120.000 3.000 -PTE C27 N26 H26 120.000 3.000 -PTE C27 N26 C25 120.000 3.000 -PTE H26 N26 C25 118.500 3.000 -PTE C34 C25 H25 108.340 3.000 -PTE C34 C25 C24 109.470 3.000 -PTE C34 C25 N26 110.000 3.000 -PTE H25 C25 C24 108.810 3.000 -PTE H25 C25 N26 108.550 3.000 -PTE C24 C25 N26 111.600 3.000 -PTE C25 C24 S24 120.000 3.000 -PTE C25 C24 C23 120.000 3.000 -PTE S24 C24 C23 120.000 3.000 -PTE C24 S24 H24 109.500 3.000 -PTE C24 C23 S23 120.000 3.000 -PTE C24 C23 C22 120.000 3.000 -PTE S23 C23 C22 120.000 3.000 -PTE C23 S23 H23 109.500 3.000 -PTE P2 O5P MG1 120.000 3.000 -PTE O5P MG1 O1G 90.000 3.000 -PTE O5P MG1 O2G 90.000 3.000 -PTE O5P MG1 O1P 90.000 3.000 -PTE O1G MG1 O2G 90.000 3.000 -PTE O1G MG1 O1P 90.000 3.000 -PTE O2G MG1 O1P 90.000 3.000 -PTE MG1 O1G HO12 120.000 3.000 -PTE MG1 O2G HO22 120.000 3.000 -PTE MG1 O1P P1 120.000 3.000 -PTE O1P P1 O2P 108.200 3.000 -PTE O1P P1 O3P 108.200 3.000 -PTE O1P P1 O4P 102.600 3.000 -PTE O2P P1 O3P 119.900 3.000 -PTE O2P P1 O4P 108.200 3.000 -PTE O3P P1 O4P 108.200 3.000 -PTE P1 O4P C1 120.500 3.000 -PTE O4P C1 H11 109.470 3.000 -PTE O4P C1 H12 109.470 3.000 -PTE O4P C1 C2 109.470 3.000 -PTE H11 C1 H12 107.900 3.000 -PTE H11 C1 C2 109.470 3.000 -PTE H12 C1 C2 109.470 3.000 -PTE C1 C2 H2 108.340 3.000 -PTE C1 C2 O2 109.470 3.000 -PTE C1 C2 C3 109.470 3.000 -PTE H2 C2 O2 109.470 3.000 -PTE H2 C2 C3 108.810 3.000 -PTE O2 C2 C3 109.470 3.000 -PTE C2 O2 C14 111.800 3.000 -PTE O2 C14 H14 109.470 3.000 -PTE O2 C14 C5 109.470 3.000 -PTE O2 C14 N13 109.500 3.000 -PTE H14 C14 C5 108.340 3.000 -PTE H14 C14 N13 108.550 3.000 -PTE C5 C14 N13 110.000 3.000 -PTE C14 C5 H5 108.340 3.000 -PTE C14 C5 C4 109.470 3.000 -PTE C14 C5 N6 110.000 3.000 -PTE H5 C5 C4 108.810 3.000 -PTE H5 C5 N6 108.550 3.000 -PTE C4 C5 N6 111.600 3.000 -PTE C5 C4 S4 120.000 3.000 -PTE C5 C4 C3 120.000 3.000 -PTE S4 C4 C3 120.000 3.000 -PTE C4 S4 W1 99.997 3.000 -PTE C4 C3 S3 120.000 3.000 -PTE C4 C3 C2 120.000 3.000 -PTE S3 C3 C2 120.000 3.000 -PTE C3 S3 H3 109.500 3.000 -PTE C14 N13 H13 118.500 3.000 -PTE C14 N13 C12 120.000 3.000 -PTE H13 N13 C12 120.000 3.000 -PTE N13 C12 C7 120.000 3.000 -PTE N13 C12 N11 120.000 3.000 -PTE C7 C12 N11 120.000 3.000 -PTE C12 C7 N6 120.000 3.000 -PTE C12 C7 C8 120.000 3.000 -PTE N6 C7 C8 120.000 3.000 -PTE C7 N6 H6 120.000 3.000 -PTE C7 N6 C5 120.000 3.000 -PTE H6 N6 C5 118.500 3.000 -PTE C12 N11 C10 120.000 3.000 -PTE N11 C10 N10 120.000 3.000 -PTE N11 C10 N9 120.000 3.000 -PTE N10 C10 N9 120.000 3.000 -PTE C10 N10 H102 120.000 3.000 -PTE C10 N10 H101 120.000 3.000 -PTE H102 N10 H101 120.000 3.000 -PTE C10 N9 H9 120.000 3.000 -PTE C10 N9 C8 120.000 3.000 -PTE H9 N9 C8 120.000 3.000 -PTE N9 C8 O8 120.000 3.000 -PTE N9 C8 C7 120.000 3.000 -PTE O8 C8 C7 120.000 3.000 +PTE W1 S4 C4 109.47 5.0 +PTE MG1 O1P P1 109.47 5.0 +PTE MG1 O5P P2 109.47 5.0 +PTE MG1 O1G HO11 109.47 5.0 +PTE MG1 O1G HO12 109.47 5.0 +PTE MG1 O2G HO21 109.47 5.0 +PTE MG1 O2G HO22 109.47 5.0 +PTE C2 C1 O4P 110.226 3.00 +PTE C2 C1 H11 109.325 1.50 +PTE C2 C1 H12 109.325 1.50 +PTE O4P C1 H11 110.257 1.50 +PTE O4P C1 H12 110.257 1.50 +PTE H11 C1 H12 108.245 1.50 +PTE C1 C2 C3 109.982 3.00 +PTE C1 C2 O2 107.470 3.00 +PTE C1 C2 H2 107.605 3.00 +PTE C3 C2 O2 111.839 3.00 +PTE C3 C2 H2 108.669 3.00 +PTE O2 C2 H2 108.723 2.29 +PTE C2 C3 S3 118.182 3.00 +PTE C2 C3 C4 121.352 3.00 +PTE S3 C3 C4 120.466 3.00 +PTE C3 S3 H3 109.471 3.00 +PTE C3 C4 S4 120.880 3.00 +PTE C3 C4 C5 119.687 3.00 +PTE S4 C4 C5 119.433 3.00 +PTE C4 C5 N6 110.830 2.93 +PTE C4 C5 C14 109.988 3.00 +PTE C4 C5 H5 108.812 2.80 +PTE N6 C5 C14 109.290 3.00 +PTE N6 C5 H5 108.197 1.50 +PTE C14 C5 H5 107.403 2.37 +PTE C5 N6 C7 120.174 3.00 +PTE C5 N6 H6 120.010 1.50 +PTE C7 N6 H6 119.816 3.00 +PTE N6 C7 C8 120.469 2.04 +PTE N6 C7 C12 120.079 3.00 +PTE C8 C7 C12 119.452 1.50 +PTE C7 C8 O8 125.190 1.50 +PTE C7 C8 N9 115.585 3.00 +PTE O8 C8 N9 119.225 2.84 +PTE C8 N9 C10 122.251 1.50 +PTE C8 N9 H9 118.757 1.50 +PTE C10 N9 H9 118.992 1.50 +PTE N9 C10 N10 117.553 1.50 +PTE N9 C10 N11 122.858 1.50 +PTE N10 C10 N11 119.589 1.50 +PTE C10 N10 H101 120.016 1.50 +PTE C10 N10 H102 120.016 1.50 +PTE H101 N10 H102 119.969 3.00 +PTE C10 N11 C12 117.305 1.50 +PTE C7 C12 N11 122.549 1.50 +PTE C7 C12 N13 121.298 1.50 +PTE N11 C12 N13 116.153 1.66 +PTE C12 N13 C14 121.564 1.50 +PTE C12 N13 H13 118.401 1.50 +PTE C14 N13 H13 120.035 2.02 +PTE C5 C14 N13 109.290 3.00 +PTE C5 C14 O2 109.978 2.58 +PTE C5 C14 H14 109.192 1.50 +PTE N13 C14 O2 110.427 3.00 +PTE N13 C14 H14 108.160 1.50 +PTE O2 C14 H14 108.977 1.50 +PTE C2 O2 C14 112.920 3.00 +PTE C22 C21 O8P 110.226 3.00 +PTE C22 C21 H211 109.325 1.50 +PTE C22 C21 H212 109.325 1.50 +PTE O8P C21 H211 110.257 1.50 +PTE O8P C21 H212 110.257 1.50 +PTE H211 C21 H212 108.245 1.50 +PTE C21 C22 C23 109.982 3.00 +PTE C21 C22 O22 107.470 3.00 +PTE C21 C22 H22 107.605 3.00 +PTE C23 C22 O22 111.839 3.00 +PTE C23 C22 H22 108.669 3.00 +PTE O22 C22 H22 108.723 2.29 +PTE C22 C23 S23 118.182 3.00 +PTE C22 C23 C24 121.352 3.00 +PTE S23 C23 C24 120.466 3.00 +PTE C23 S23 H23 109.471 3.00 +PTE C23 C24 S24 120.305 3.00 +PTE C23 C24 C25 121.673 3.00 +PTE S24 C24 C25 118.021 3.00 +PTE C24 S24 H24 109.471 3.00 +PTE C24 C25 N26 110.830 2.93 +PTE C24 C25 C34 109.988 3.00 +PTE C24 C25 H25 107.512 1.50 +PTE N26 C25 C34 109.290 3.00 +PTE N26 C25 H25 108.197 1.50 +PTE C34 C25 H25 107.403 2.37 +PTE C25 N26 C27 120.174 3.00 +PTE C25 N26 H26 120.010 1.50 +PTE C27 N26 H26 119.816 3.00 +PTE N26 C27 C28 120.469 2.04 +PTE N26 C27 C32 120.079 3.00 +PTE C28 C27 C32 119.452 1.50 +PTE C27 C28 O28 125.190 1.50 +PTE C27 C28 N29 115.585 3.00 +PTE O28 C28 N29 119.225 2.84 +PTE C28 N29 C30 122.251 1.50 +PTE C28 N29 H29 118.757 1.50 +PTE C30 N29 H29 118.992 1.50 +PTE N29 C30 N30 117.553 1.50 +PTE N29 C30 N31 122.858 1.50 +PTE N30 C30 N31 119.589 1.50 +PTE C30 N30 H301 120.016 1.50 +PTE C30 N30 H302 120.016 1.50 +PTE H301 N30 H302 119.969 3.00 +PTE C30 N31 C32 117.305 1.50 +PTE C27 C32 N31 122.549 1.50 +PTE C27 C32 N33 121.298 1.50 +PTE N31 C32 N33 116.153 1.66 +PTE C32 N33 C34 121.564 1.50 +PTE C32 N33 H33 118.401 1.50 +PTE C34 N33 H33 120.035 2.02 +PTE C25 C34 N33 109.290 3.00 +PTE C25 C34 O22 109.978 2.58 +PTE C25 C34 H34 109.192 1.50 +PTE N33 C34 O22 110.427 3.00 +PTE N33 C34 H34 108.160 1.50 +PTE O22 C34 H34 108.977 1.50 +PTE C22 O22 C34 112.920 3.00 +PTE O1P P1 O2P 112.951 3.00 +PTE O1P P1 O3P 112.951 3.00 +PTE O1P P1 O4P 105.737 3.00 +PTE O2P P1 O3P 112.951 3.00 +PTE O2P P1 O4P 105.737 3.00 +PTE O3P P1 O4P 105.737 3.00 +PTE C1 O4P P1 119.085 2.00 +PTE O5P P2 O6P 112.951 3.00 +PTE O5P P2 O7P 112.951 3.00 +PTE O5P P2 O8P 105.737 3.00 +PTE O6P P2 O7P 112.951 3.00 +PTE O6P P2 O8P 105.737 3.00 +PTE O7P P2 O8P 105.737 3.00 +PTE C21 O8P P2 119.085 2.00 +PTE HO11 O1G HO12 107.391 3.00 +PTE HO21 O2G HO22 107.391 3.00 +PTE O5P MG1 O1G 88.557 6.325 +PTE O5P MG1 O1P 160.098 9.373 +PTE O5P MG1 O2G 98.518 7.456 +PTE O1G MG1 O1P 88.557 6.325 +PTE O1G MG1 O2G 98.518 7.456 +PTE O1P MG1 O2G 98.518 7.456 loop_ _chem_comp_tor.comp_id @@ -437,56 +530,62 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PTE var_1 O7P P2 O8P C21 55.006 20.000 3 -PTE var_2 P2 O8P C21 C22 180.000 20.000 3 -PTE var_3 O8P C21 C22 O22 180.000 20.000 3 -PTE var_4 C21 C22 C23 C24 180.000 20.000 3 -PTE var_5 C21 C22 O22 C34 175.010 20.000 3 -PTE var_6 C22 O22 C34 C25 -75.166 20.000 3 -PTE var_7 O22 C34 N33 C32 0.000 20.000 3 -PTE var_8 C34 N33 C32 C27 17.388 20.000 3 -PTE CONST_1 N33 C32 N31 C30 0.000 0.000 0 -PTE CONST_2 C32 N31 C30 N29 0.000 0.000 0 -PTE CONST_3 N31 C30 N30 H301 0.020 0.000 0 -PTE CONST_4 N31 C30 N29 C28 0.000 0.000 0 -PTE CONST_5 C30 N29 C28 O28 0.000 0.000 0 -PTE CONST_6 N33 C32 C27 N26 0.000 0.000 0 -PTE CONST_7 C32 C27 C28 N29 0.000 0.000 0 -PTE var_9 C32 C27 N26 C25 15.901 20.000 3 -PTE var_10 O22 C34 C25 C24 180.000 20.000 3 -PTE var_11 C34 C25 N26 C27 0.000 20.000 3 -PTE var_12 C34 C25 C24 C23 180.000 20.000 3 -PTE var_13 C25 C24 S24 H24 -65.328 20.000 3 -PTE var_14 C25 C24 C23 S23 -179.777 20.000 3 -PTE var_15 C24 C23 S23 H23 5.436 20.000 3 -PTE var_16 O7P P2 O5P MG1 -60.036 20.000 3 -PTE var_17 P2 O5P MG1 O1P 180.000 20.000 3 -PTE var_18 O5P MG1 O1G HO12 -60.005 20.000 3 -PTE var_19 O5P MG1 O2G HO22 60.007 20.000 3 -PTE var_20 O5P MG1 O1P P1 180.000 20.000 3 -PTE var_21 MG1 O1P P1 O4P -179.966 20.000 3 -PTE var_22 O1P P1 O4P C1 175.022 20.000 3 -PTE var_23 P1 O4P C1 C2 180.000 20.000 3 -PTE var_24 O4P C1 C2 O2 180.000 20.000 3 -PTE var_25 C1 C2 C3 C4 180.000 20.000 3 -PTE var_26 C1 C2 O2 C14 176.387 20.000 3 -PTE var_27 C2 O2 C14 N13 165.726 20.000 3 -PTE var_28 O2 C14 C5 C4 180.000 20.000 3 -PTE var_29 C14 C5 N6 C7 0.000 20.000 3 -PTE var_30 C14 C5 C4 C3 180.000 20.000 3 -PTE var_31 C5 C4 S4 W1 -4.313 20.000 3 -PTE var_32 C5 C4 C3 S3 -179.876 20.000 3 -PTE var_33 C4 C3 S3 H3 5.198 20.000 3 -PTE var_34 O2 C14 N13 C12 0.000 20.000 3 -PTE var_35 C14 N13 C12 N11 -162.995 20.000 3 -PTE CONST_8 N13 C12 C7 N6 0.000 0.000 0 -PTE CONST_9 C12 C7 C8 N9 0.000 0.000 0 -PTE var_36 C12 C7 N6 C5 15.484 20.000 3 -PTE CONST_10 N13 C12 N11 C10 0.000 0.000 0 -PTE CONST_11 C12 N11 C10 N9 0.000 0.000 0 -PTE CONST_12 N11 C10 N10 H101 179.972 0.000 0 -PTE CONST_13 N11 C10 N9 C8 0.000 0.000 0 -PTE CONST_14 C10 N9 C8 O8 0.000 0.000 0 +PTE sp3_sp3_25 O4P C1 C2 C3 180.000 10.0 3 +PTE sp3_sp3_34 C2 C1 O4P P1 180.000 10.0 3 +PTE const_sp2_sp2_9 N11 C10 N9 C8 0.000 0.0 1 +PTE const_12 N10 C10 N9 H9 0.000 0.0 1 +PTE sp2_sp2_65 N9 C10 N10 H101 180.000 5.0 2 +PTE sp2_sp2_68 N11 C10 N10 H102 180.000 5.0 2 +PTE const_13 N9 C10 N11 C12 0.000 0.0 1 +PTE const_15 C7 C12 N11 C10 0.000 0.0 1 +PTE sp2_sp2_25 C7 C12 N13 C14 0.000 5.0 1 +PTE sp2_sp2_28 N11 C12 N13 H13 0.000 5.0 1 +PTE sp2_sp3_7 C12 N13 C14 C5 0.000 20.0 6 +PTE sp3_sp3_10 C5 C14 O2 C2 60.000 10.0 3 +PTE sp3_sp3_40 O8P C21 C22 C23 180.000 10.0 3 +PTE sp3_sp3_49 C22 C21 O8P P2 180.000 10.0 3 +PTE sp3_sp3_38 C1 C2 O2 C14 60.000 10.0 3 +PTE sp2_sp3_17 S3 C3 C2 C1 -60.000 20.0 6 +PTE sp2_sp3_29 S23 C23 C22 C21 -60.000 20.0 6 +PTE sp3_sp3_53 C21 C22 O22 C34 60.000 10.0 3 +PTE sp2_sp2_33 C22 C23 C24 C25 0.000 5.0 1 +PTE sp2_sp2_36 S23 C23 C24 S24 0.000 5.0 1 +PTE sp2_sp3_35 S24 C24 C25 N26 -60.000 20.0 6 +PTE sp2_sp3_38 C27 N26 C25 C24 120.000 20.0 6 +PTE sp3_sp3_14 C24 C25 C34 N33 60.000 10.0 3 +PTE sp2_sp2_37 C32 C27 N26 C25 0.000 5.0 1 +PTE sp2_sp2_40 C28 C27 N26 H26 0.000 5.0 1 +PTE const_49 C32 C27 C28 N29 0.000 0.0 1 +PTE const_52 N26 C27 C28 O28 0.000 0.0 1 +PTE const_41 N26 C27 C32 N33 0.000 0.0 1 +PTE const_44 C28 C27 C32 N31 0.000 0.0 1 +PTE const_53 C27 C28 N29 C30 0.000 0.0 1 +PTE const_56 O28 C28 N29 H29 0.000 0.0 1 +PTE sp2_sp2_29 C2 C3 C4 C5 0.000 5.0 1 +PTE sp2_sp2_32 S3 C3 C4 S4 0.000 5.0 1 +PTE const_57 N31 C30 N29 C28 0.000 0.0 1 +PTE const_60 N30 C30 N29 H29 0.000 0.0 1 +PTE sp2_sp2_69 N29 C30 N30 H301 180.000 5.0 2 +PTE sp2_sp2_72 N31 C30 N30 H302 180.000 5.0 2 +PTE const_61 N29 C30 N31 C32 0.000 0.0 1 +PTE const_63 C27 C32 N31 C30 0.000 0.0 1 +PTE sp2_sp2_45 C27 C32 N33 C34 0.000 5.0 1 +PTE sp2_sp2_48 N31 C32 N33 H33 0.000 5.0 1 +PTE sp2_sp3_43 C32 N33 C34 C25 0.000 20.0 6 +PTE sp3_sp3_22 C25 C34 O22 C22 60.000 10.0 3 +PTE sp3_sp3_56 C1 O4P P1 O1P -60.000 10.0 3 +PTE sp3_sp3_59 C21 O8P P2 O5P -60.000 10.0 3 +PTE sp2_sp3_23 S4 C4 C5 N6 -60.000 20.0 6 +PTE sp3_sp3_2 N13 C14 C5 C4 60.000 10.0 3 +PTE sp2_sp3_2 C7 N6 C5 C4 120.000 20.0 6 +PTE sp2_sp2_17 C12 C7 N6 C5 0.000 5.0 1 +PTE sp2_sp2_20 C8 C7 N6 H6 0.000 5.0 1 +PTE const_21 N11 C12 C7 C8 0.000 0.0 1 +PTE const_24 N13 C12 C7 N6 0.000 0.0 1 +PTE const_sp2_sp2_1 C12 C7 C8 N9 0.000 0.0 1 +PTE const_sp2_sp2_4 N6 C7 C8 O8 0.000 0.0 1 +PTE const_sp2_sp2_5 C7 C8 N9 C10 0.000 0.0 1 +PTE const_sp2_sp2_8 O8 C8 N9 H9 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -496,86 +595,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PTE chir_01 C2 C1 C3 O2 positiv -PTE chir_02 C5 C4 N6 C14 positiv -PTE chir_03 C14 C5 N13 O2 positiv -PTE chir_04 C22 C21 C23 O22 positiv -PTE chir_05 C25 C24 N26 C34 positiv -PTE chir_06 C34 C25 N33 O22 positiv -PTE chir_07 MG1 O5P O1G O2G both +PTE chir_1 C2 O2 C3 C1 negative +PTE chir_2 C5 N6 C4 C14 negative +PTE chir_3 C14 O2 N13 C5 negative +PTE chir_4 C22 O22 C23 C21 negative +PTE chir_5 C25 N26 C24 C34 negative +PTE chir_6 C34 O22 N33 C25 negative +PTE chir_7 P1 O4P O1P O2P both +PTE chir_8 P2 O8P O5P O6P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PTE plan-1 C3 0.020 -PTE plan-1 C2 0.020 -PTE plan-1 S3 0.020 -PTE plan-1 C4 0.020 -PTE plan-2 C4 0.020 -PTE plan-2 C3 0.020 -PTE plan-2 S4 0.020 -PTE plan-2 C5 0.020 -PTE plan-3 N6 0.020 -PTE plan-3 C5 0.020 -PTE plan-3 C7 0.020 -PTE plan-3 H6 0.020 -PTE plan-4 C7 0.020 -PTE plan-4 N6 0.020 -PTE plan-4 C8 0.020 -PTE plan-4 C12 0.020 -PTE plan-4 N9 0.020 -PTE plan-4 C10 0.020 -PTE plan-4 N11 0.020 -PTE plan-4 O8 0.020 -PTE plan-4 H9 0.020 -PTE plan-4 N10 0.020 -PTE plan-4 N13 0.020 -PTE plan-4 H6 0.020 -PTE plan-4 H102 0.020 -PTE plan-4 H101 0.020 -PTE plan-4 H13 0.020 -PTE plan-5 N10 0.020 -PTE plan-5 C10 0.020 -PTE plan-5 H101 0.020 -PTE plan-5 H102 0.020 -PTE plan-6 N13 0.020 -PTE plan-6 C12 0.020 -PTE plan-6 C14 0.020 -PTE plan-6 H13 0.020 -PTE plan-7 C23 0.020 -PTE plan-7 C22 0.020 -PTE plan-7 S23 0.020 -PTE plan-7 C24 0.020 -PTE plan-8 C24 0.020 -PTE plan-8 C23 0.020 -PTE plan-8 S24 0.020 -PTE plan-8 C25 0.020 -PTE plan-9 N26 0.020 -PTE plan-9 C25 0.020 -PTE plan-9 C27 0.020 -PTE plan-9 H26 0.020 -PTE plan-10 C27 0.020 -PTE plan-10 N26 0.020 -PTE plan-10 C28 0.020 -PTE plan-10 C32 0.020 -PTE plan-10 N29 0.020 -PTE plan-10 C30 0.020 -PTE plan-10 N31 0.020 -PTE plan-10 O28 0.020 -PTE plan-10 H29 0.020 -PTE plan-10 N30 0.020 -PTE plan-10 N33 0.020 -PTE plan-10 H26 0.020 -PTE plan-10 H302 0.020 -PTE plan-10 H301 0.020 -PTE plan-10 H33 0.020 -PTE plan-11 N30 0.020 -PTE plan-11 C30 0.020 +PTE plan-1 C10 0.020 +PTE plan-1 C12 0.020 +PTE plan-1 C7 0.020 +PTE plan-1 C8 0.020 +PTE plan-1 H9 0.020 +PTE plan-1 N10 0.020 +PTE plan-1 N11 0.020 +PTE plan-1 N13 0.020 +PTE plan-1 N6 0.020 +PTE plan-1 N9 0.020 +PTE plan-1 O8 0.020 +PTE plan-2 C27 0.020 +PTE plan-2 C28 0.020 +PTE plan-2 C30 0.020 +PTE plan-2 C32 0.020 +PTE plan-2 H29 0.020 +PTE plan-2 N26 0.020 +PTE plan-2 N29 0.020 +PTE plan-2 N30 0.020 +PTE plan-2 N31 0.020 +PTE plan-2 N33 0.020 +PTE plan-2 O28 0.020 +PTE plan-3 C2 0.020 +PTE plan-3 C3 0.020 +PTE plan-3 C4 0.020 +PTE plan-3 S3 0.020 +PTE plan-4 C3 0.020 +PTE plan-4 C4 0.020 +PTE plan-4 C5 0.020 +PTE plan-4 S4 0.020 +PTE plan-5 C5 0.020 +PTE plan-5 C7 0.020 +PTE plan-5 H6 0.020 +PTE plan-5 N6 0.020 +PTE plan-6 C10 0.020 +PTE plan-6 H101 0.020 +PTE plan-6 H102 0.020 +PTE plan-6 N10 0.020 +PTE plan-7 C12 0.020 +PTE plan-7 C14 0.020 +PTE plan-7 H13 0.020 +PTE plan-7 N13 0.020 +PTE plan-8 C22 0.020 +PTE plan-8 C23 0.020 +PTE plan-8 C24 0.020 +PTE plan-8 S23 0.020 +PTE plan-9 C23 0.020 +PTE plan-9 C24 0.020 +PTE plan-9 C25 0.020 +PTE plan-9 S24 0.020 +PTE plan-10 C25 0.020 +PTE plan-10 C27 0.020 +PTE plan-10 H26 0.020 +PTE plan-10 N26 0.020 +PTE plan-11 C30 0.020 PTE plan-11 H301 0.020 PTE plan-11 H302 0.020 -PTE plan-12 N33 0.020 -PTE plan-12 C32 0.020 -PTE plan-12 C34 0.020 -PTE plan-12 H33 0.020 +PTE plan-11 N30 0.020 +PTE plan-12 C32 0.020 +PTE plan-12 C34 0.020 +PTE plan-12 H33 0.020 +PTE plan-12 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PTE ring-1 C7 YES +PTE ring-1 C8 YES +PTE ring-1 N9 YES +PTE ring-1 C10 YES +PTE ring-1 N11 YES +PTE ring-1 C12 YES +PTE ring-2 C5 NO +PTE ring-2 N6 NO +PTE ring-2 C7 NO +PTE ring-2 C12 NO +PTE ring-2 N13 NO +PTE ring-2 C14 NO +PTE ring-3 C2 NO +PTE ring-3 C3 NO +PTE ring-3 C4 NO +PTE ring-3 C5 NO +PTE ring-3 C14 NO +PTE ring-3 O2 NO +PTE ring-4 C22 NO +PTE ring-4 C23 NO +PTE ring-4 C24 NO +PTE ring-4 C25 NO +PTE ring-4 C34 NO +PTE ring-4 O22 NO +PTE ring-5 C25 NO +PTE ring-5 N26 NO +PTE ring-5 C27 NO +PTE ring-5 C32 NO +PTE ring-5 N33 NO +PTE ring-5 C34 NO +PTE ring-6 C27 YES +PTE ring-6 C28 YES +PTE ring-6 N29 YES +PTE ring-6 C30 YES +PTE ring-6 N31 YES +PTE ring-6 C32 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PTE acedrg 290 "dictionary generator" +PTE acedrg_database 12 "data source" +PTE rdkit 2019.09.1 "Chemoinformatics tool" +PTE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PTE servalcat 0.4.62 'optimization tool' diff --git a/p/PTN.cif b/p/PTN.cif index 0e3a6bc439..8d1a4bf33b 100644 --- a/p/PTN.cif +++ b/p/PTN.cif @@ -7,31 +7,33 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PTN PTN 'PLATINUM TRIAMINE ION ' NON-POLYMER 13 4 . +PTN PTN "PLATINUM TRIAMINE ION" NON-POLYMER 12 3 . data_comp_PTN + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTN N3 N NT3 0.000 -8.791 -14.283 33.410 -PTN H31 H H 0.000 -8.492 -13.329 33.146 -PTN H32 H H 0.000 -8.955 -14.320 34.430 -PTN H33 H H 0.000 -8.049 -14.957 33.158 -PTN PT PT PT 2.000 -10.515 -14.760 32.420 -PTN N2 N NT3 0.000 -11.530 -14.835 34.141 -PTN H23 H H 0.000 -12.349 -14.212 34.078 -PTN H22 H H 0.000 -11.840 -15.804 34.309 -PTN H21 H H 0.000 -10.916 -14.527 34.910 -PTN N1 N NT3 0.000 -9.512 -14.695 30.662 -PTN H13 H H 0.000 -8.588 -14.259 30.810 -PTN H12 H H 0.000 -9.387 -15.655 30.303 -PTN H11 H H 0.000 -10.051 -14.138 29.980 +PTN PT PT PT PT 0.00 -10.488 -14.963 32.408 +PTN N1 N1 N N33 0 -9.702 -15.262 30.571 +PTN N2 N2 N N33 0 -11.273 -14.666 34.245 +PTN N3 N3 N N33 0 -8.653 -14.504 33.118 +PTN H11 H11 H H 0 -10.350 -15.363 29.958 +PTN H12 H12 H H 0 -9.190 -16.000 30.558 +PTN H13 H13 H H 0 -9.192 -14.566 30.324 +PTN H21 H21 H H 0 -12.171 -14.669 34.214 +PTN H22 H22 H H 0 -11.010 -13.876 34.582 +PTN H23 H23 H H 0 -11.013 -15.310 34.814 +PTN H31 H31 H H 0 -8.714 -14.015 33.869 +PTN H32 H32 H H 0 -8.186 -14.030 32.515 +PTN H33 H33 H H 0 -8.187 -15.247 33.308 loop_ _chem_comp_tree.comp_id @@ -39,41 +41,59 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PTN N3 n/a PT START -PTN H31 N3 . . -PTN H32 N3 . . -PTN H33 N3 . . -PTN PT N3 N1 . -PTN N2 PT H21 . -PTN H23 N2 . . -PTN H22 N2 . . -PTN H21 N2 . . -PTN N1 PT H11 . -PTN H13 N1 . . -PTN H12 N1 . . -PTN H11 N1 . END +PTN N3 n/a PT START +PTN H31 N3 . . +PTN H32 N3 . . +PTN H33 N3 . . +PTN PT N3 N1 . +PTN N2 PT H21 . +PTN H23 N2 . . +PTN H22 N2 . . +PTN H21 N2 . . +PTN N1 PT H11 . +PTN H13 N1 . . +PTN H12 N1 . . +PTN H11 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PTN N1 N(H)3 +PTN N2 N(H)3 +PTN N3 N(H)3 +PTN H11 H(NHH) +PTN H12 H(NHH) +PTN H13 H(NHH) +PTN H21 H(NHH) +PTN H22 H(NHH) +PTN H23 H(NHH) +PTN H31 H(NHH) +PTN H32 H(NHH) +PTN H33 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTN N1 PT single 2.035 0.020 2.035 0.020 -PTN N2 PT single 2.035 0.020 2.035 0.020 -PTN PT N3 single 2.035 0.020 2.035 0.020 -PTN H11 N1 single 1.036 0.016 0.914 0.007 -PTN H12 N1 single 1.036 0.016 0.914 0.007 -PTN H13 N1 single 1.036 0.016 0.914 0.007 -PTN H21 N2 single 1.036 0.016 0.914 0.007 -PTN H22 N2 single 1.036 0.016 0.914 0.007 -PTN H23 N2 single 1.036 0.016 0.914 0.007 -PTN H31 N3 single 1.036 0.016 0.914 0.007 -PTN H32 N3 single 1.036 0.016 0.914 0.007 -PTN H33 N3 single 1.036 0.016 0.914 0.007 +PTN PT N1 SING n 2.02 0.03 2.02 0.03 +PTN PT N2 SING n 2.02 0.03 2.02 0.03 +PTN PT N3 SING n 2.02 0.03 2.02 0.03 +PTN N1 H11 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N1 H12 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N1 H13 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N2 H21 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N2 H22 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N2 H23 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N3 H31 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N3 H32 SINGLE n 1.018 0.0520 0.898 0.0200 +PTN N3 H33 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -82,38 +102,41 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PTN H31 N3 H32 109.470 3.000 -PTN H31 N3 H33 109.470 3.000 -PTN H32 N3 H33 109.470 3.000 -PTN H31 N3 PT 109.500 3.000 -PTN H32 N3 PT 109.500 3.000 -PTN H33 N3 PT 109.500 3.000 -PTN N3 PT N2 90.000 3.000 -PTN N3 PT N1 90.000 3.000 -PTN N2 PT N1 180.000 3.000 -PTN PT N2 H23 109.500 3.000 -PTN PT N2 H22 109.500 3.000 -PTN PT N2 H21 109.500 3.000 -PTN H23 N2 H22 109.470 3.000 -PTN H23 N2 H21 109.470 3.000 -PTN H22 N2 H21 109.470 3.000 -PTN PT N1 H13 109.500 3.000 -PTN PT N1 H12 109.500 3.000 -PTN PT N1 H11 109.500 3.000 -PTN H13 N1 H12 109.470 3.000 -PTN H13 N1 H11 109.470 3.000 -PTN H12 N1 H11 109.470 3.000 +PTN PT N1 H11 109.47 5.0 +PTN PT N1 H12 109.47 5.0 +PTN PT N1 H13 109.47 5.0 +PTN PT N2 H21 109.47 5.0 +PTN PT N2 H22 109.47 5.0 +PTN PT N2 H23 109.47 5.0 +PTN PT N3 H31 109.47 5.0 +PTN PT N3 H32 109.47 5.0 +PTN PT N3 H33 109.47 5.0 +PTN H11 N1 H12 107.512 3.00 +PTN H11 N1 H13 107.512 3.00 +PTN H12 N1 H13 107.512 3.00 +PTN H21 N2 H22 107.512 3.00 +PTN H21 N2 H23 107.512 3.00 +PTN H22 N2 H23 107.512 3.00 +PTN H31 N3 H32 107.512 3.00 +PTN H31 N3 H33 107.512 3.00 +PTN H32 N3 H33 107.512 3.00 +PTN N1 PT N3 90.006 6.276 +PTN N1 PT N2 180.0 5.025 +PTN N3 PT N2 90.006 6.276 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PTN acedrg 289 "dictionary generator" +PTN acedrg_database 12 "data source" +PTN rdkit 2019.09.1 "Chemoinformatics tool" +PTN servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -PTN var_1 H33 N3 PT N1 -54.653 20.000 1 -PTN var_2 N3 PT N2 H21 5.780 20.000 1 -PTN var_3 N3 PT N1 H11 -132.418 20.000 1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PTN servalcat 0.4.62 'optimization tool' diff --git a/p/PTT.cif b/p/PTT.cif index 70a7afcc32..49c1159abd 100644 --- a/p/PTT.cif +++ b/p/PTT.cif @@ -7,96 +7,95 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PTT PTT '. ' NON-POLYMER 78 52 . +PTT PTT TUNGSTOPTERIN NON-POLYMER 73 50 . data_comp_PTT + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTT O3P O OP -0.500 0.066 4.032 4.195 -PTT P1 P P 0.000 -0.718 2.978 3.450 -PTT O2P O OP -0.500 -0.088 1.627 3.214 -PTT O1P O O2 0.000 -1.096 3.595 2.005 -PTT MG1 MG MG 0.000 -2.291 2.710 0.708 -PTT O5P O O2 0.000 -0.751 1.888 -0.207 -PTT O4P O O2 0.000 -2.091 2.736 4.267 -PTT C1 C CH2 0.000 -3.117 1.834 3.850 -PTT H10 H H 0.000 -2.967 0.877 4.348 -PTT H1 H H 0.000 -3.047 1.696 2.772 -PTT C2 C CH1 0.000 -4.503 2.387 4.207 -PTT H2 H H 0.000 -4.802 1.974 5.179 -PTT O2 O O2 0.000 -4.388 3.794 4.333 -PTT C14 C CH1 0.000 -4.902 4.639 3.302 -PTT H14 H H 0.000 -5.024 5.606 3.810 -PTT N13 N NH1 0.000 -3.905 4.927 2.274 -PTT H13 H H 0.000 -2.928 4.858 2.494 -PTT C12 C CR6 0.000 -4.286 5.284 1.034 -PTT N11 N NRD6 0.000 -3.371 5.687 0.126 -PTT C10 C CR6 0.000 -3.730 6.076 -1.125 -PTT N10 N NH2 0.000 -2.755 6.461 -1.982 -PTT H101 H H 0.000 -2.996 6.754 -2.918 -PTT H102 H H 0.000 -1.791 6.454 -1.682 -PTT N9 N NRD6 0.000 -5.023 6.093 -1.545 -PTT C8 C CR6 0.000 -6.042 5.719 -0.734 -PTT O8 O O2 0.000 -7.345 5.737 -1.168 -PTT CA1 C CH3 0.000 -7.713 6.383 -2.386 -PTT HA11 H H 0.000 -8.763 6.329 -2.514 -PTT HA12 H H 0.000 -7.416 7.399 -2.353 -PTT HA13 H H 0.000 -7.235 5.904 -3.201 -PTT C7 C CR6 0.000 -5.715 5.288 0.648 -PTT N6 N NH1 0.000 -6.667 4.882 1.508 -PTT HN6 H H 0.000 -7.635 4.963 1.251 -PTT C5 C CH1 0.000 -6.312 4.326 2.808 -PTT H5 H H 0.000 -7.052 4.625 3.562 -PTT C4 C C 0.000 -6.372 2.825 2.582 -PTT S4 S SH1 0.000 -7.546 2.222 1.547 -PTT HS4 H H 0.000 -7.440 0.898 1.478 -PTT C3 C C 0.000 -5.516 1.967 3.179 -PTT S3 S S2 0.000 -5.499 0.336 2.830 -PTT W1 W W 0.000 -6.919 -0.094 0.837 -PTT S23 S S2 0.000 -5.055 0.649 -0.651 -PTT C23 C C 0.000 -4.368 -0.679 -1.409 -PTT C22 C CH1 0.000 -3.556 -0.504 -2.670 -PTT H22 H H 0.000 -4.257 -0.371 -3.506 -PTT C21 C CH2 0.000 -2.665 0.745 -2.600 -PTT H21 H H 0.000 -3.102 1.437 -1.880 -PTT H210 H H 0.000 -2.649 1.210 -3.586 -PTT O8P O O2 0.000 -1.329 0.421 -2.202 -PTT P2 P P 0.000 -0.840 0.347 -0.665 -PTT O6P O OP -0.500 0.559 -0.221 -0.652 -PTT O7P O OP -0.500 -1.910 -0.296 0.183 -PTT OX1 O O 0.000 -7.396 -2.266 0.615 -PTT HX1 H H 0.000 -8.133 -2.893 0.664 -PTT S24 S ST 0.000 -5.665 -2.187 0.301 -PTT HS24 H H 0.000 -5.067 -2.554 1.316 -PTT C24 C C 0.000 -4.540 -1.901 -0.901 -PTT C25 C CH1 0.000 -3.743 -3.094 -1.375 -PTT H25 H H 0.000 -4.500 -3.886 -1.453 -PTT C34 C CH1 0.000 -3.221 -2.966 -2.812 -PTT H34 H H 0.000 -4.028 -3.161 -3.531 -PTT O22 O O2 0.000 -2.719 -1.630 -2.973 -PTT N26 N NH1 0.000 -2.785 -3.641 -0.406 -PTT H26 H H 0.000 -2.985 -3.563 0.578 -PTT C27 C CR6 0.000 -1.642 -4.246 -0.798 -PTT C32 C CR6 0.000 -1.261 -4.316 -2.223 -PTT N33 N NH1 0.000 -2.035 -3.737 -3.159 -PTT H33 H H 0.000 -1.787 -3.840 -4.130 -PTT C28 C CR6 0.000 -0.715 -4.901 0.160 -PTT O28 O OH1 0.000 -0.962 -4.899 1.385 -PTT HO28 H H 0.000 -0.259 -5.366 1.856 -PTT N29 N NR16 0.000 0.395 -5.497 -0.309 -PTT H29 H H 0.000 1.045 -5.954 0.363 -PTT C30 C CR6 0.000 0.692 -5.521 -1.625 -PTT N31 N NRD6 0.000 -0.111 -4.946 -2.560 -PTT N30 N NH2 0.000 1.830 -6.139 -2.035 -PTT H301 H H 0.000 2.441 -6.573 -1.358 -PTT H302 H H 0.000 2.065 -6.165 -3.017 +PTT W1 W1 W W 5.00 53.962 28.021 89.604 +PTT MG1 MG1 MG MG 2.00 55.634 31.350 93.983 +PTT C1 C1 C CH2 0 52.798 27.111 94.629 +PTT C2 C2 C CH1 0 51.744 27.596 93.615 +PTT C3 C3 C CR6 0 52.198 27.872 92.188 +PTT S3 S3 S S1 -1 53.345 26.953 91.364 +PTT C4 C4 C CR6 0 51.650 28.875 91.486 +PTT S4 S4 S S1 -1 52.439 29.401 90.102 +PTT C5 C5 C CH1 0 50.318 29.516 91.905 +PTT N6 N6 N NR16 0 50.148 30.812 91.248 +PTT C7 C7 C CR66 0 50.382 32.014 91.883 +PTT C8 C8 C CR6 0 50.518 33.233 91.172 +PTT O8 O8 O O 0 50.448 33.264 89.826 +PTT N9 N9 N NRD6 0 50.731 34.373 91.840 +PTT C10 C10 C CR6 0 50.804 34.332 93.194 +PTT N10 N10 N NH2 0 51.019 35.488 93.842 +PTT N11 N11 N NRD6 0 50.672 33.212 93.933 +PTT C12 C12 C CR66 0 50.458 32.047 93.280 +PTT N13 N13 N NR16 0 50.327 30.921 94.034 +PTT C14 C14 C CH1 0 50.164 29.585 93.464 +PTT O2 O2 O O2 0 51.124 28.776 94.172 +PTT C21 C21 C CH2 0 58.265 30.428 91.641 +PTT C22 C22 C CH1 0 58.204 29.043 90.977 +PTT C23 C23 C CR6 0 56.861 28.426 90.618 +PTT S23 S23 S S1 -1 55.370 29.197 90.714 +PTT C24 C24 C CR6 0 56.814 27.160 90.189 +PTT S24 S24 S S1 -1 55.577 26.699 89.159 +PTT C25 C25 C CH1 0 57.848 26.116 90.627 +PTT N26 N26 N NR16 0 57.117 25.063 91.332 +PTT C27 C27 C CR66 0 57.394 24.663 92.622 +PTT C28 C28 C CR6 0 56.527 23.740 93.314 +PTT O28 O28 O O 0 55.497 23.255 92.856 +PTT N29 N29 N NR16 0 56.924 23.418 94.607 +PTT C30 C30 C CR6 0 58.058 23.929 95.173 +PTT N30 N30 N NH2 0 58.354 23.556 96.415 +PTT N31 N31 N NRD6 0 58.873 24.772 94.534 +PTT C32 C32 C CR66 0 58.541 25.149 93.274 +PTT N33 N33 N NR16 0 59.397 26.006 92.651 +PTT C34 C34 C CH1 0 59.065 26.718 91.420 +PTT O22 O22 O O2 0 58.869 28.087 91.830 +PTT P1 P1 P P 0 54.433 29.091 95.415 +PTT P2 P2 P P 0 58.514 31.686 93.976 +PTT CA1 CA1 C CH3 0 51.665 33.152 89.084 +PTT O1P O1P O OP -1 54.110 29.979 94.221 +PTT O2P O2P O O 0 54.539 29.882 96.709 +PTT O3P O3P O OP -1 55.651 28.203 95.182 +PTT O4P O4P O O2 0 53.146 28.121 95.617 +PTT O5P O5P O OP -1 57.291 32.563 93.741 +PTT O6P O6P O O 0 58.610 31.201 95.414 +PTT O7P O7P O OP -1 59.809 32.335 93.498 +PTT O8P O8P O O2 0 58.277 30.347 93.089 +PTT OX1 OX1 O O -1 54.340 28.909 88.192 +PTT H1 H1 H H 0 53.604 26.830 94.149 +PTT HC2 HC2 H H 0 52.442 26.320 95.088 +PTT H2 H2 H H 0 51.055 26.883 93.550 +PTT H5 H5 H H 0 49.595 28.918 91.585 +PTT HN6 HN6 H H 0 49.958 30.835 90.399 +PTT H101 H101 H H 0 51.071 35.498 94.719 +PTT H102 H102 H H 0 51.109 36.236 93.389 +PTT H13 H13 H H 0 50.357 31.005 94.914 +PTT H14 H14 H H 0 49.257 29.270 93.703 +PTT H21 H21 H H 0 57.500 30.965 91.346 +PTT HC1 HC1 H H 0 59.078 30.884 91.333 +PTT H22 H22 H H 0 58.709 29.120 90.124 +PTT H25 H25 H H 0 58.228 25.718 89.802 +PTT H26 H26 H H 0 56.443 24.680 90.937 +PTT H29 H29 H H 0 56.425 22.862 95.073 +PTT H301 H301 H H 0 59.077 23.865 96.807 +PTT H302 H302 H H 0 57.832 23.002 96.852 +PTT H33 H33 H H 0 60.168 26.182 93.045 +PTT H34 H34 H H 0 59.862 26.683 90.836 +PTT HA11 HA11 H H 0 52.254 33.888 89.316 +PTT HA12 HA12 H H 0 51.467 33.183 88.133 +PTT HA13 HA13 H H 0 52.098 32.311 89.297 +PTT HX1 HX1 H H 0 53.659 28.903 87.657 loop_ _chem_comp_tree.comp_id @@ -104,189 +103,265 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PTT O3P n/a P1 START -PTT P1 O3P O4P . -PTT O2P P1 . . -PTT O1P P1 MG1 . -PTT MG1 O1P O5P . -PTT O5P MG1 . . -PTT O4P P1 C1 . -PTT C1 O4P C2 . -PTT H10 C1 . . -PTT H1 C1 . . -PTT C2 C1 C3 . -PTT H2 C2 . . -PTT O2 C2 C14 . -PTT C14 O2 N13 . -PTT H14 C14 . . -PTT N13 C14 C12 . -PTT H13 N13 . . -PTT C12 N13 N11 . -PTT N11 C12 C10 . -PTT C10 N11 N9 . -PTT N10 C10 H102 . -PTT H101 N10 . . -PTT H102 N10 . . -PTT N9 C10 C8 . -PTT C8 N9 C7 . -PTT O8 C8 CA1 . -PTT CA1 O8 HA13 . -PTT HA11 CA1 . . -PTT HA12 CA1 . . -PTT HA13 CA1 . . -PTT C7 C8 N6 . -PTT N6 C7 C5 . -PTT HN6 N6 . . -PTT C5 N6 C4 . -PTT H5 C5 . . -PTT C4 C5 S4 . -PTT S4 C4 HS4 . -PTT HS4 S4 . . -PTT C3 C2 S3 . -PTT S3 C3 W1 . -PTT W1 S3 OX1 . -PTT S23 W1 C23 . -PTT C23 S23 C22 . -PTT C22 C23 C21 . -PTT H22 C22 . . -PTT C21 C22 O8P . -PTT H21 C21 . . -PTT H210 C21 . . -PTT O8P C21 P2 . -PTT P2 O8P O7P . -PTT O6P P2 . . -PTT O7P P2 . . -PTT OX1 W1 S24 . -PTT HX1 OX1 . . -PTT S24 OX1 C24 . -PTT HS24 S24 . . -PTT C24 S24 C25 . -PTT C25 C24 N26 . -PTT H25 C25 . . -PTT C34 C25 O22 . -PTT H34 C34 . . -PTT O22 C34 . . -PTT N26 C25 C27 . -PTT H26 N26 . . -PTT C27 N26 C28 . -PTT C32 C27 N33 . -PTT N33 C32 H33 . -PTT H33 N33 . . -PTT C28 C27 N29 . -PTT O28 C28 HO28 . -PTT HO28 O28 . . -PTT N29 C28 C30 . -PTT H29 N29 . . -PTT C30 N29 N30 . -PTT N31 C30 . . -PTT N30 C30 H302 . -PTT H301 N30 . . -PTT H302 N30 . END -PTT P2 O5P . ADD -PTT C22 O22 . ADD -PTT C34 N33 . ADD -PTT C32 N31 . ADD -PTT C24 C23 . ADD -PTT S24 W1 . ADD -PTT C4 C3 . ADD -PTT C5 C14 . ADD -PTT C12 C7 . ADD +PTT O3P n/a P1 START +PTT P1 O3P O4P . +PTT O2P P1 . . +PTT O1P P1 MG1 . +PTT MG1 O1P O5P . +PTT O5P MG1 . . +PTT O4P P1 C1 . +PTT C1 O4P C2 . +PTT H10 C1 . . +PTT H1 C1 . . +PTT C2 C1 C3 . +PTT H2 C2 . . +PTT O2 C2 C14 . +PTT C14 O2 N13 . +PTT H14 C14 . . +PTT N13 C14 C12 . +PTT H13 N13 . . +PTT C12 N13 N11 . +PTT N11 C12 C10 . +PTT C10 N11 N9 . +PTT N10 C10 H102 . +PTT H101 N10 . . +PTT H102 N10 . . +PTT N9 C10 C8 . +PTT C8 N9 C7 . +PTT O8 C8 CA1 . +PTT CA1 O8 HA13 . +PTT HA11 CA1 . . +PTT HA12 CA1 . . +PTT HA13 CA1 . . +PTT C7 C8 N6 . +PTT N6 C7 C5 . +PTT HN6 N6 . . +PTT C5 N6 C4 . +PTT H5 C5 . . +PTT C4 C5 S4 . +PTT S4 C4 HS4 . +PTT HS4 S4 . . +PTT C3 C2 S3 . +PTT S3 C3 W1 . +PTT W1 S3 OX1 . +PTT S23 W1 C23 . +PTT C23 S23 C22 . +PTT C22 C23 C21 . +PTT H22 C22 . . +PTT C21 C22 O8P . +PTT H21 C21 . . +PTT H210 C21 . . +PTT O8P C21 P2 . +PTT P2 O8P O7P . +PTT O6P P2 . . +PTT O7P P2 . . +PTT OX1 W1 S24 . +PTT HX1 OX1 . . +PTT S24 OX1 C24 . +PTT HS24 S24 . . +PTT C24 S24 C25 . +PTT C25 C24 N26 . +PTT H25 C25 . . +PTT C34 C25 O22 . +PTT H34 C34 . . +PTT O22 C34 . . +PTT N26 C25 C27 . +PTT H26 N26 . . +PTT C27 N26 C28 . +PTT C32 C27 N33 . +PTT N33 C32 H33 . +PTT H33 N33 . . +PTT C28 C27 N29 . +PTT O28 C28 HO28 . +PTT HO28 O28 . . +PTT N29 C28 C30 . +PTT H29 N29 . . +PTT C30 N29 N30 . +PTT N31 C30 . . +PTT N30 C30 H302 . +PTT H301 N30 . . +PTT H302 N30 . END +PTT P2 O5P . ADD +PTT C22 O22 . ADD +PTT C34 N33 . ADD +PTT C32 N31 . ADD +PTT C24 C23 . ADD +PTT S24 W1 . ADD +PTT C4 C3 . ADD +PTT C5 C14 . ADD +PTT C12 C7 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PTT C1 C(C[6]C[6]O[6]H)(OP)(H)2 +PTT C2 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +PTT C3 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +PTT S3 S(C[6]C[6]2) +PTT C4 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PTT S4 S(C[6]C[6,6]C[6]) +PTT C5 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +PTT N6 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<3>,1|S<1>,2|N<2>,2|O<2>} +PTT C7 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,2|H<1>} +PTT C8 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a])(OC){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PTT O8 O(C[6a]C[6,6a]N[6a])(CH3) +PTT N9 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N){1|C<3>,1|N<3>} +PTT C10 C[6a](N[6a]C[6,6a])(N[6a]C[6a])(NHH){1|C<3>,1|N<3>,1|O<2>} +PTT N10 N(C[6a]N[6a]2)(H)2 +PTT N11 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +PTT C12 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,2|H<1>,2|O<2>} +PTT N13 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PTT C14 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +PTT O2 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +PTT C21 C(C[6]C[6]O[6]H)(OP)(H)2 +PTT C22 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +PTT C23 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +PTT S23 S(C[6]C[6]2) +PTT C24 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +PTT S24 S(C[6]C[6,6]C[6]) +PTT C25 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +PTT N26 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +PTT C27 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +PTT C28 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +PTT O28 O(C[6a]C[6,6a]N[6a]) +PTT N29 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +PTT C30 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +PTT N30 N(C[6a]N[6a]2)(H)2 +PTT N31 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +PTT C32 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +PTT N33 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +PTT C34 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +PTT O22 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +PTT P1 P(OC)(O)3 +PTT P2 P(OC)(O)3 +PTT CA1 C(OC[6a])(H)3 +PTT O1P O(PO3) +PTT O2P O(PO3) +PTT O3P O(PO3) +PTT O4P O(CC[6]HH)(PO3) +PTT O5P O(PO3) +PTT O6P O(PO3) +PTT O7P O(PO3) +PTT O8P O(CC[6]HH)(PO3) +PTT OX1 O(H) +PTT H1 H(CC[6]HO) +PTT HC2 H(CC[6]HO) +PTT H2 H(C[6]C[6]O[6]C) +PTT H5 H(C[6,6]C[6,6]C[6]N[6]) +PTT HN6 H(N[6]C[6,6a]C[6,6]) +PTT H101 H(NC[6a]H) +PTT H102 H(NC[6a]H) +PTT H13 H(N[6]C[6,6a]C[6,6]) +PTT H14 H(C[6,6]C[6,6]N[6]O[6]) +PTT H21 H(CC[6]HO) +PTT HC1 H(CC[6]HO) +PTT H22 H(C[6]C[6]O[6]C) +PTT H25 H(C[6,6]C[6,6]C[6]N[6]) +PTT H26 H(N[6]C[6,6a]C[6,6]) +PTT H29 H(N[6a]C[6a]2) +PTT H301 H(NC[6a]H) +PTT H302 H(NC[6a]H) +PTT H33 H(N[6]C[6,6a]C[6,6]) +PTT H34 H(C[6,6]C[6,6]N[6]O[6]) +PTT HA11 H(CHHO) +PTT HA12 H(CHHO) +PTT HA13 H(CHHO) +PTT HX1 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTT O7P P2 deloc 1.509 0.020 1.509 0.020 -PTT O6P P2 deloc 1.510 0.020 1.510 0.020 -PTT P2 O5P single 1.610 0.020 1.610 0.020 -PTT P2 O8P single 1.615 0.020 1.615 0.020 -PTT O5P MG1 metal 1.971 0.020 1.971 0.020 -PTT MG1 O1P metal 1.973 0.020 1.973 0.020 -PTT O1P P1 single 1.616 0.020 1.616 0.020 -PTT O2P P1 deloc 1.509 0.020 1.509 0.020 -PTT P1 O3P deloc 1.510 0.020 1.510 0.020 -PTT O4P P1 single 1.616 0.020 1.616 0.020 -PTT C1 O4P single 1.428 0.020 1.428 0.020 -PTT H10 C1 single 1.089 0.010 0.989 0.005 -PTT H1 C1 single 1.089 0.010 0.989 0.005 -PTT C2 C1 single 1.534 0.020 1.534 0.020 -PTT O8P C21 single 1.431 0.020 1.431 0.020 -PTT H21 C21 single 1.089 0.010 0.989 0.005 -PTT H210 C21 single 1.089 0.010 0.989 0.005 -PTT C21 C22 single 1.536 0.020 1.536 0.020 -PTT H22 C22 single 1.089 0.010 0.989 0.005 -PTT C22 O22 single 1.435 0.020 1.435 0.020 -PTT C22 C23 single 1.510 0.020 1.510 0.020 -PTT O22 C34 single 1.436 0.020 1.436 0.020 -PTT H34 C34 single 1.089 0.010 0.989 0.005 -PTT C34 N33 single 1.457 0.020 1.457 0.020 -PTT C34 C25 single 1.534 0.020 1.534 0.020 -PTT H33 N33 single 1.016 0.010 0.899 0.007 -PTT N33 C32 deloc 1.346 0.020 1.346 0.020 -PTT C32 N31 aromatic 1.354 0.020 1.354 0.020 -PTT C32 C27 single 1.477 0.020 1.477 0.020 -PTT N31 C30 aromatic 1.360 0.020 1.360 0.020 -PTT N30 C30 single 1.358 0.020 1.358 0.020 -PTT C30 N29 deloc 1.349 0.020 1.349 0.020 -PTT H302 N30 single 1.016 0.010 0.899 0.007 -PTT H301 N30 single 1.016 0.010 0.899 0.007 -PTT H29 N29 single 1.016 0.010 0.899 0.007 -PTT N29 C28 double 1.344 0.020 1.344 0.020 -PTT O28 C28 single 1.250 0.020 1.250 0.020 -PTT C28 C27 single 1.485 0.020 1.485 0.020 -PTT C27 N26 double 1.351 0.020 1.351 0.020 -PTT H26 N26 single 1.016 0.010 0.899 0.007 -PTT N26 C25 single 1.468 0.020 1.468 0.020 -PTT H25 C25 single 1.089 0.010 0.989 0.005 -PTT C25 C24 single 1.511 0.020 1.511 0.020 -PTT C24 C23 double 1.335 0.020 1.335 0.020 -PTT C24 S24 single 1.671 0.020 1.671 0.020 -PTT C23 S23 single 1.676 0.020 1.676 0.020 -PTT S23 W1 single 2.498 0.020 2.498 0.020 -PTT S24 W1 metal 2.498 0.020 2.498 0.020 -PTT S24 OX1 single 1.761 0.020 1.761 0.020 -PTT W1 S3 single 2.485 0.020 2.485 0.020 -PTT OX1 W1 metal 2.235 0.020 2.235 0.020 -PTT S3 C3 single 1.668 0.020 1.668 0.020 -PTT HX1 OX1 single 0.970 0.012 0.839 0.014 -PTT S4 C4 single 1.677 0.020 1.677 0.020 -PTT C4 C3 double 1.351 0.020 1.351 0.020 -PTT C4 C5 single 1.519 0.020 1.519 0.020 -PTT C3 C2 single 1.503 0.020 1.503 0.020 -PTT H5 C5 single 1.089 0.010 0.989 0.005 -PTT C5 C14 single 1.526 0.020 1.526 0.020 -PTT C5 N6 single 1.458 0.020 1.458 0.020 -PTT H14 C14 single 1.089 0.010 0.989 0.005 -PTT C14 O2 single 1.429 0.020 1.429 0.020 -PTT N13 C14 single 1.461 0.020 1.461 0.020 -PTT O2 C2 single 1.417 0.020 1.417 0.020 -PTT H2 C2 single 1.089 0.010 0.989 0.005 -PTT H13 N13 single 1.016 0.010 0.899 0.007 -PTT C12 N13 deloc 1.345 0.020 1.345 0.020 -PTT C12 C7 single 1.480 0.020 1.480 0.020 -PTT N11 C12 deloc 1.351 0.020 1.351 0.020 -PTT N6 C7 double 1.346 0.020 1.346 0.020 -PTT C7 C8 single 1.484 0.020 1.484 0.020 -PTT HN6 N6 single 1.016 0.010 0.899 0.007 -PTT C10 N11 aromatic 1.358 0.020 1.358 0.020 -PTT N10 C10 single 1.354 0.020 1.354 0.020 -PTT N9 C10 aromatic 1.360 0.020 1.360 0.020 -PTT H102 N10 single 1.016 0.010 0.899 0.007 -PTT H101 N10 single 1.016 0.010 0.899 0.007 -PTT C8 N9 double 1.355 0.020 1.355 0.020 -PTT O8 C8 single 1.373 0.020 1.373 0.020 -PTT CA1 O8 single 1.427 0.020 1.427 0.020 -PTT HA13 CA1 single 1.089 0.010 0.989 0.005 -PTT HA12 CA1 single 1.089 0.010 0.989 0.005 -PTT HA11 CA1 single 1.089 0.010 0.989 0.005 -PTT HO28 O28 single 0.970 0.012 0.839 0.014 -PTT HS24 S24 single 1.338 0.010 1.171 0.208 -PTT HS4 S4 single 1.338 0.010 1.171 0.208 +PTT S3 W1 SING n 2.14 0.04 2.14 0.04 +PTT S4 W1 SING n 2.14 0.04 2.14 0.04 +PTT W1 S23 SING n 2.14 0.04 2.14 0.04 +PTT W1 S24 SING n 2.14 0.04 2.14 0.04 +PTT W1 OX1 SING n 1.71 0.04 1.71 0.04 +PTT MG1 O1P SING n 2.07 0.04 2.07 0.04 +PTT MG1 O5P SING n 2.07 0.04 2.07 0.04 +PTT C1 C2 SINGLE n 1.520 0.0171 1.520 0.0171 +PTT C1 O4P SINGLE n 1.443 0.0200 1.443 0.0200 +PTT C2 C3 SINGLE n 1.513 0.0100 1.513 0.0100 +PTT C2 O2 SINGLE n 1.434 0.0121 1.434 0.0121 +PTT C3 S3 SINGLE n 1.672 0.0199 1.672 0.0199 +PTT C3 C4 DOUBLE n 1.324 0.0200 1.324 0.0200 +PTT C4 S4 SINGLE n 1.672 0.0199 1.672 0.0199 +PTT C4 C5 SINGLE n 1.508 0.0200 1.508 0.0200 +PTT C5 N6 SINGLE n 1.458 0.0103 1.458 0.0103 +PTT C5 C14 SINGLE n 1.539 0.0166 1.539 0.0166 +PTT N6 C7 SINGLE n 1.374 0.0200 1.374 0.0200 +PTT C7 C8 DOUBLE y 1.414 0.0200 1.414 0.0200 +PTT C7 C12 SINGLE y 1.409 0.0193 1.409 0.0193 +PTT C8 O8 SINGLE n 1.345 0.0122 1.345 0.0122 +PTT C8 N9 SINGLE y 1.332 0.0146 1.332 0.0146 +PTT O8 CA1 SINGLE n 1.424 0.0143 1.424 0.0143 +PTT N9 C10 DOUBLE y 1.347 0.0182 1.347 0.0182 +PTT C10 N10 SINGLE n 1.340 0.0121 1.340 0.0121 +PTT C10 N11 SINGLE y 1.347 0.0100 1.347 0.0100 +PTT N11 C12 DOUBLE y 1.355 0.0100 1.355 0.0100 +PTT C12 N13 SINGLE n 1.357 0.0100 1.357 0.0100 +PTT N13 C14 SINGLE n 1.443 0.0170 1.443 0.0170 +PTT C14 O2 SINGLE n 1.435 0.0100 1.435 0.0100 +PTT C21 C22 SINGLE n 1.520 0.0171 1.520 0.0171 +PTT C21 O8P SINGLE n 1.443 0.0200 1.443 0.0200 +PTT C22 C23 SINGLE n 1.513 0.0100 1.513 0.0100 +PTT C22 O22 SINGLE n 1.434 0.0121 1.434 0.0121 +PTT C23 S23 SINGLE n 1.672 0.0199 1.672 0.0199 +PTT C23 C24 DOUBLE n 1.324 0.0200 1.324 0.0200 +PTT C24 S24 SINGLE n 1.672 0.0199 1.672 0.0199 +PTT C24 C25 SINGLE n 1.508 0.0200 1.508 0.0200 +PTT C25 N26 SINGLE n 1.458 0.0103 1.458 0.0103 +PTT C25 C34 SINGLE n 1.539 0.0166 1.539 0.0166 +PTT N26 C27 SINGLE n 1.374 0.0200 1.374 0.0200 +PTT C27 C28 SINGLE y 1.447 0.0200 1.447 0.0200 +PTT C27 C32 DOUBLE y 1.409 0.0193 1.409 0.0193 +PTT C28 O28 DOUBLE n 1.227 0.0196 1.227 0.0196 +PTT C28 N29 SINGLE y 1.391 0.0100 1.391 0.0100 +PTT N29 C30 SINGLE y 1.364 0.0100 1.364 0.0100 +PTT C30 N30 SINGLE n 1.326 0.0123 1.326 0.0123 +PTT C30 N31 DOUBLE y 1.333 0.0117 1.333 0.0117 +PTT N31 C32 SINGLE y 1.355 0.0100 1.355 0.0100 +PTT C32 N33 SINGLE n 1.357 0.0100 1.357 0.0100 +PTT N33 C34 SINGLE n 1.443 0.0170 1.443 0.0170 +PTT C34 O22 SINGLE n 1.435 0.0100 1.435 0.0100 +PTT P1 O1P SINGLE n 1.521 0.0200 1.521 0.0200 +PTT P1 O2P DOUBLE n 1.521 0.0200 1.521 0.0200 +PTT P1 O3P SINGLE n 1.521 0.0200 1.521 0.0200 +PTT P1 O4P SINGLE n 1.620 0.0143 1.620 0.0143 +PTT P2 O5P SINGLE n 1.521 0.0200 1.521 0.0200 +PTT P2 O6P DOUBLE n 1.521 0.0200 1.521 0.0200 +PTT P2 O7P SINGLE n 1.521 0.0200 1.521 0.0200 +PTT P2 O8P SINGLE n 1.620 0.0143 1.620 0.0143 +PTT C1 H1 SINGLE n 1.092 0.0100 0.982 0.0167 +PTT C1 HC2 SINGLE n 1.092 0.0100 0.982 0.0167 +PTT C2 H2 SINGLE n 1.092 0.0100 0.994 0.0111 +PTT C5 H5 SINGLE n 1.092 0.0100 0.991 0.0141 +PTT N6 HN6 SINGLE n 1.013 0.0120 0.870 0.0100 +PTT N10 H101 SINGLE n 1.013 0.0120 0.877 0.0200 +PTT N10 H102 SINGLE n 1.013 0.0120 0.877 0.0200 +PTT N13 H13 SINGLE n 1.013 0.0120 0.883 0.0200 +PTT C14 H14 SINGLE n 1.092 0.0100 0.989 0.0184 +PTT C21 H21 SINGLE n 1.092 0.0100 0.982 0.0167 +PTT C21 HC1 SINGLE n 1.092 0.0100 0.982 0.0167 +PTT C22 H22 SINGLE n 1.092 0.0100 0.994 0.0111 +PTT C25 H25 SINGLE n 1.092 0.0100 0.991 0.0141 +PTT N26 H26 SINGLE n 1.013 0.0120 0.870 0.0100 +PTT N29 H29 SINGLE n 1.013 0.0120 0.880 0.0100 +PTT N30 H301 SINGLE n 1.013 0.0120 0.877 0.0200 +PTT N30 H302 SINGLE n 1.013 0.0120 0.877 0.0200 +PTT N33 H33 SINGLE n 1.013 0.0120 0.883 0.0200 +PTT C34 H34 SINGLE n 1.092 0.0100 0.989 0.0184 +PTT CA1 HA11 SINGLE n 1.092 0.0100 0.971 0.0159 +PTT CA1 HA12 SINGLE n 1.092 0.0100 0.971 0.0159 +PTT CA1 HA13 SINGLE n 1.092 0.0100 0.971 0.0159 +PTT OX1 HX1 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -295,159 +370,155 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PTT O3P P1 O1P 107.222 3.000 -PTT O3P P1 O2P 119.025 3.000 -PTT O3P P1 O4P 107.230 3.000 -PTT O1P P1 O2P 107.433 3.000 -PTT O1P P1 O4P 108.090 3.000 -PTT O2P P1 O4P 107.438 3.000 -PTT P1 O1P MG1 123.929 3.000 -PTT O1P MG1 O5P 91.089 3.000 -PTT MG1 O5P P2 119.212 3.000 -PTT P1 O4P C1 123.869 3.000 -PTT O4P C1 H10 108.921 3.000 -PTT O4P C1 H1 109.614 3.000 -PTT O4P C1 C2 110.691 3.000 -PTT H10 C1 H1 107.657 3.000 -PTT H10 C1 C2 109.284 3.000 -PTT H1 C1 C2 110.604 3.000 -PTT C1 C2 H2 107.918 3.000 -PTT C1 C2 O2 107.769 3.000 -PTT C1 C2 C3 110.422 3.000 -PTT H2 C2 O2 109.115 3.000 -PTT H2 C2 C3 108.355 3.000 -PTT O2 C2 C3 113.133 3.000 -PTT C2 O2 C14 119.591 3.000 -PTT O2 C14 H14 103.921 3.000 -PTT O2 C14 N13 112.266 3.000 -PTT O2 C14 C5 116.396 3.000 -PTT H14 C14 N13 103.014 3.000 -PTT H14 C14 C5 102.499 3.000 -PTT N13 C14 C5 116.304 3.000 -PTT C14 N13 H13 117.100 3.000 -PTT C14 N13 C12 120.507 3.000 -PTT H13 N13 C12 122.287 3.000 -PTT N13 C12 N11 120.460 3.000 -PTT N13 C12 C7 120.960 3.000 -PTT N11 C12 C7 118.549 3.000 -PTT C12 N11 C10 121.705 3.000 -PTT N11 C10 N10 118.296 3.000 -PTT N11 C10 N9 122.643 3.000 -PTT N10 C10 N9 119.061 3.000 -PTT C10 N10 H101 120.058 3.000 -PTT C10 N10 H102 119.835 3.000 -PTT H101 N10 H102 120.107 3.000 -PTT C10 N9 C8 121.793 3.000 -PTT N9 C8 O8 121.379 3.000 -PTT N9 C8 C7 118.152 3.000 -PTT O8 C8 C7 120.469 3.000 -PTT C8 O8 CA1 121.352 3.000 -PTT O8 CA1 HA11 109.495 3.000 -PTT O8 CA1 HA12 109.423 3.000 -PTT O8 CA1 HA13 109.610 3.000 -PTT HA11 CA1 HA12 109.321 3.000 -PTT HA11 CA1 HA13 109.544 3.000 -PTT HA12 CA1 HA13 109.433 3.000 -PTT C8 C7 N6 121.794 3.000 -PTT C8 C7 C12 117.150 3.000 -PTT N6 C7 C12 121.032 3.000 -PTT C7 N6 HN6 121.649 3.000 -PTT C7 N6 C5 120.845 3.000 -PTT HN6 N6 C5 117.397 3.000 -PTT N6 C5 H5 110.182 3.000 -PTT N6 C5 C4 103.566 3.000 -PTT N6 C5 C14 115.806 3.000 -PTT H5 C5 C4 110.219 3.000 -PTT H5 C5 C14 110.063 3.000 -PTT C4 C5 C14 106.692 3.000 -PTT C5 C4 S4 118.339 3.000 -PTT C5 C4 C3 122.462 3.000 -PTT S4 C4 C3 119.199 3.000 -PTT C4 S4 HS4 109.500 3.000 -PTT C2 C3 S3 114.170 3.000 -PTT C2 C3 C4 123.487 3.000 -PTT S3 C3 C4 122.342 3.000 -PTT C3 S3 W1 109.344 3.000 -PTT S3 W1 S23 89.993 3.000 -PTT S3 W1 OX1 111.707 3.000 -PTT S3 W1 S24 91.732 3.000 -PTT S23 W1 OX1 112.902 3.000 -PTT S23 W1 S24 75.335 3.000 -PTT OX1 W1 S24 43.243 3.000 -PTT W1 S23 C23 109.847 3.000 -PTT S23 C23 C22 120.410 3.000 -PTT S23 C23 C24 120.031 3.000 -PTT C22 C23 C24 119.559 3.000 -PTT C23 C22 H22 107.745 3.000 -PTT C23 C22 C21 111.602 3.000 -PTT C23 C22 O22 113.513 3.000 -PTT H22 C22 C21 107.327 3.000 -PTT H22 C22 O22 108.421 3.000 -PTT C21 C22 O22 108.016 3.000 -PTT C22 C21 H21 108.686 3.000 -PTT C22 C21 H210 111.480 3.000 -PTT C22 C21 O8P 111.723 3.000 -PTT H21 C21 H210 107.082 3.000 -PTT H21 C21 O8P 108.684 3.000 -PTT H210 C21 O8P 109.038 3.000 -PTT C21 O8P P2 123.905 3.000 -PTT O8P P2 O6P 107.821 3.000 -PTT O8P P2 O7P 109.859 3.000 -PTT O8P P2 O5P 104.103 3.000 -PTT O6P P2 O7P 119.459 3.000 -PTT O6P P2 O5P 107.840 3.000 -PTT O7P P2 O5P 106.687 3.000 -PTT W1 OX1 HX1 119.914 3.000 -PTT W1 OX1 S24 76.368 3.000 -PTT HX1 OX1 S24 140.920 3.000 -PTT OX1 S24 HS24 109.500 3.000 -PTT OX1 S24 C24 142.912 3.000 -PTT OX1 S24 W1 60.390 3.000 -PTT HS24 S24 C24 109.500 3.000 -PTT HS24 S24 W1 109.500 3.000 -PTT C24 S24 W1 110.420 3.000 -PTT S24 C24 C25 116.464 3.000 -PTT S24 C24 C23 121.153 3.000 -PTT C25 C24 C23 122.383 3.000 -PTT C24 C25 H25 103.629 3.000 -PTT C24 C25 C34 114.042 3.000 -PTT C24 C25 N26 115.547 3.000 -PTT H25 C25 C34 102.811 3.000 -PTT H25 C25 N26 103.104 3.000 -PTT C34 C25 N26 115.291 3.000 -PTT C25 C34 H34 110.090 3.000 -PTT C25 C34 O22 107.549 3.000 -PTT C25 C34 N33 117.131 3.000 -PTT H34 C34 O22 110.922 3.000 -PTT H34 C34 N33 110.256 3.000 -PTT O22 C34 N33 100.433 3.000 -PTT C34 O22 C22 120.148 3.000 -PTT C25 N26 H26 117.412 3.000 -PTT C25 N26 C27 121.817 3.000 -PTT H26 N26 C27 120.708 3.000 -PTT N26 C27 C32 121.290 3.000 -PTT N26 C27 C28 122.563 3.000 -PTT C32 C27 C28 116.134 3.000 -PTT C27 C32 N33 120.163 3.000 -PTT C27 C32 N31 118.778 3.000 -PTT N33 C32 N31 121.045 3.000 -PTT C32 N33 H33 120.431 3.000 -PTT C32 N33 C34 122.037 3.000 -PTT H33 N33 C34 117.481 3.000 -PTT C27 C28 O28 120.544 3.000 -PTT C27 C28 N29 119.066 3.000 -PTT O28 C28 N29 120.391 3.000 -PTT C28 O28 HO28 109.470 3.000 -PTT C28 N29 H29 118.858 3.000 -PTT C28 N29 C30 121.997 3.000 -PTT H29 N29 C30 119.145 3.000 -PTT N29 C30 N31 122.211 3.000 -PTT N29 C30 N30 119.136 3.000 -PTT N31 C30 N30 118.653 3.000 -PTT C30 N31 C32 121.812 3.000 -PTT C30 N30 H301 120.228 3.000 -PTT C30 N30 H302 120.006 3.000 -PTT H301 N30 H302 119.766 3.000 +PTT W1 S3 C3 109.47 5.0 +PTT W1 S4 C4 109.47 5.0 +PTT W1 S23 C23 109.47 5.0 +PTT W1 S24 C24 109.47 5.0 +PTT W1 OX1 HX1 109.47 5.0 +PTT MG1 O1P P1 109.47 5.0 +PTT MG1 O5P P2 109.47 5.0 +PTT C2 C1 O4P 110.226 3.00 +PTT C2 C1 H1 109.325 1.50 +PTT C2 C1 HC2 109.325 1.50 +PTT O4P C1 H1 110.257 1.50 +PTT O4P C1 HC2 110.257 1.50 +PTT H1 C1 HC2 108.245 1.50 +PTT C1 C2 C3 109.982 3.00 +PTT C1 C2 O2 107.470 3.00 +PTT C1 C2 H2 107.605 3.00 +PTT C3 C2 O2 110.824 3.00 +PTT C3 C2 H2 106.671 3.00 +PTT O2 C2 H2 108.723 2.29 +PTT C2 C3 S3 118.907 3.00 +PTT C2 C3 C4 120.739 1.50 +PTT S3 C3 C4 120.354 3.00 +PTT C3 C4 S4 120.385 3.00 +PTT C3 C4 C5 120.677 1.50 +PTT S4 C4 C5 118.938 3.00 +PTT C4 C5 N6 110.830 2.93 +PTT C4 C5 C14 109.988 3.00 +PTT C4 C5 H5 108.812 2.80 +PTT N6 C5 C14 109.290 3.00 +PTT N6 C5 H5 108.197 1.50 +PTT C14 C5 H5 107.403 2.37 +PTT C5 N6 C7 120.174 3.00 +PTT C5 N6 HN6 120.010 1.50 +PTT C7 N6 HN6 119.816 3.00 +PTT N6 C7 C8 120.822 2.38 +PTT N6 C7 C12 119.995 3.00 +PTT C8 C7 C12 119.183 2.55 +PTT C7 C8 O8 121.348 3.00 +PTT C7 C8 N9 119.483 1.50 +PTT O8 C8 N9 119.169 1.50 +PTT C8 O8 CA1 117.387 1.50 +PTT C8 N9 C10 116.792 1.65 +PTT N9 C10 N10 117.958 1.84 +PTT N9 C10 N11 124.085 1.59 +PTT N10 C10 N11 117.957 1.50 +PTT C10 N10 H101 119.741 1.93 +PTT C10 N10 H102 119.741 1.93 +PTT H101 N10 H102 120.518 3.00 +PTT C10 N11 C12 118.654 2.03 +PTT C7 C12 N11 121.804 1.50 +PTT C7 C12 N13 121.671 1.50 +PTT N11 C12 N13 116.525 1.66 +PTT C12 N13 C14 121.564 1.50 +PTT C12 N13 H13 118.401 1.50 +PTT C14 N13 H13 120.035 2.02 +PTT C5 C14 N13 109.290 3.00 +PTT C5 C14 O2 109.978 2.58 +PTT C5 C14 H14 109.192 1.50 +PTT N13 C14 O2 110.427 3.00 +PTT N13 C14 H14 108.160 1.50 +PTT O2 C14 H14 108.977 1.50 +PTT C2 O2 C14 112.920 3.00 +PTT C22 C21 O8P 110.226 3.00 +PTT C22 C21 H21 109.325 1.50 +PTT C22 C21 HC1 109.325 1.50 +PTT O8P C21 H21 110.257 1.50 +PTT O8P C21 HC1 110.257 1.50 +PTT H21 C21 HC1 108.245 1.50 +PTT C21 C22 C23 109.982 3.00 +PTT C21 C22 O22 107.470 3.00 +PTT C21 C22 H22 107.605 3.00 +PTT C23 C22 O22 110.824 3.00 +PTT C23 C22 H22 106.671 3.00 +PTT O22 C22 H22 108.723 2.29 +PTT C22 C23 S23 118.907 3.00 +PTT C22 C23 C24 120.739 1.50 +PTT S23 C23 C24 120.354 3.00 +PTT C23 C24 S24 120.385 3.00 +PTT C23 C24 C25 120.677 1.50 +PTT S24 C24 C25 118.938 3.00 +PTT C24 C25 N26 110.830 2.93 +PTT C24 C25 C34 109.988 3.00 +PTT C24 C25 H25 108.812 2.80 +PTT N26 C25 C34 109.290 3.00 +PTT N26 C25 H25 108.197 1.50 +PTT C34 C25 H25 107.403 2.37 +PTT C25 N26 C27 120.174 3.00 +PTT C25 N26 H26 120.010 1.50 +PTT C27 N26 H26 119.816 3.00 +PTT N26 C27 C28 120.469 2.04 +PTT N26 C27 C32 120.079 3.00 +PTT C28 C27 C32 119.452 1.50 +PTT C27 C28 O28 125.190 1.50 +PTT C27 C28 N29 115.585 3.00 +PTT O28 C28 N29 119.225 2.84 +PTT C28 N29 C30 122.251 1.50 +PTT C28 N29 H29 118.757 1.50 +PTT C30 N29 H29 118.992 1.50 +PTT N29 C30 N30 117.553 1.50 +PTT N29 C30 N31 122.858 1.50 +PTT N30 C30 N31 119.589 1.50 +PTT C30 N30 H301 120.016 1.50 +PTT C30 N30 H302 120.016 1.50 +PTT H301 N30 H302 119.969 3.00 +PTT C30 N31 C32 117.305 1.50 +PTT C27 C32 N31 122.549 1.50 +PTT C27 C32 N33 121.298 1.50 +PTT N31 C32 N33 116.153 1.66 +PTT C32 N33 C34 121.564 1.50 +PTT C32 N33 H33 118.401 1.50 +PTT C34 N33 H33 120.035 2.02 +PTT C25 C34 N33 109.290 3.00 +PTT C25 C34 O22 109.978 2.58 +PTT C25 C34 H34 109.192 1.50 +PTT N33 C34 O22 110.427 3.00 +PTT N33 C34 H34 108.160 1.50 +PTT O22 C34 H34 108.977 1.50 +PTT C22 O22 C34 112.920 3.00 +PTT O1P P1 O2P 112.951 3.00 +PTT O1P P1 O3P 112.951 3.00 +PTT O1P P1 O4P 105.737 3.00 +PTT O2P P1 O3P 112.951 3.00 +PTT O2P P1 O4P 105.737 3.00 +PTT O3P P1 O4P 105.737 3.00 +PTT O5P P2 O6P 112.951 3.00 +PTT O5P P2 O7P 112.951 3.00 +PTT O5P P2 O8P 105.737 3.00 +PTT O6P P2 O7P 112.951 3.00 +PTT O6P P2 O8P 105.737 3.00 +PTT O7P P2 O8P 105.737 3.00 +PTT O8 CA1 HA11 109.430 1.50 +PTT O8 CA1 HA12 109.430 1.50 +PTT O8 CA1 HA13 109.430 1.50 +PTT HA11 CA1 HA12 109.501 1.55 +PTT HA11 CA1 HA13 109.501 1.55 +PTT HA12 CA1 HA13 109.501 1.55 +PTT C1 O4P P1 119.085 2.00 +PTT C21 O8P P2 119.085 2.00 +PTT O5P MG1 O1P 180.0 6.67 +PTT S4 W1 OX1 90.0 5.0 +PTT S4 W1 S23 90.0 5.0 +PTT S4 W1 S24 180.0 5.0 +PTT S4 W1 S3 90.0 5.0 +PTT OX1 W1 S23 90.0 5.0 +PTT OX1 W1 S24 90.0 5.0 +PTT OX1 W1 S3 180.0 5.0 +PTT S23 W1 S24 90.0 5.0 +PTT S23 W1 S3 90.0 5.0 +PTT S24 W1 S3 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -459,62 +530,62 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PTT var_1 O3P P1 O1P MG1 -172.899 20.000 3 -PTT var_2 P1 O1P MG1 O5P -94.321 20.000 3 -PTT var_3 O1P MG1 O5P P2 137.214 20.000 3 -PTT var_4 O3P P1 O4P C1 178.084 20.000 3 -PTT var_5 P1 O4P C1 C2 -144.742 20.000 3 -PTT var_6 O4P C1 C2 C3 147.200 20.000 3 -PTT var_7 C1 C2 O2 C14 105.374 20.000 3 -PTT var_8 C2 O2 C14 N13 -90.102 20.000 3 -PTT var_9 O2 C14 N13 C12 156.563 20.000 3 -PTT var_10 C14 N13 C12 N11 172.940 20.000 3 -PTT CONST_1 N13 C12 C7 C8 178.962 0.000 0 -PTT CONST_2 N13 C12 N11 C10 -178.790 0.000 0 -PTT CONST_3 C12 N11 C10 N9 0.317 0.000 0 -PTT CONST_4 N11 C10 N10 H102 -0.069 0.000 0 -PTT CONST_5 N11 C10 N9 C8 -0.028 0.000 0 -PTT CONST_6 C10 N9 C8 C7 0.251 0.000 0 -PTT var_11 N9 C8 O8 CA1 -12.128 20.000 3 -PTT var_12 C8 O8 CA1 HA13 62.976 20.000 3 -PTT CONST_7 N9 C8 C7 N6 -178.948 0.000 0 -PTT var_13 C8 C7 N6 C5 173.256 20.000 3 -PTT var_14 C7 N6 C5 C4 -97.623 20.000 3 -PTT var_15 N6 C5 C14 O2 -161.153 20.000 3 -PTT var_16 N6 C5 C4 S4 -35.682 20.000 3 -PTT var_17 C5 C4 C3 C2 5.375 20.000 3 -PTT var_18 C5 C4 S4 HS4 180.000 20.000 3 -PTT var_19 C1 C2 C3 S3 49.684 20.000 3 -PTT var_20 C2 C3 S3 W1 -169.526 20.000 3 -PTT var_21 C3 S3 W1 OX1 -164.914 20.000 3 -PTT var_22 S3 W1 S23 C23 106.404 20.000 3 -PTT var_23 W1 S23 C23 C22 159.795 20.000 3 -PTT var_24 S23 C23 C22 C21 40.088 20.000 3 -PTT var_25 C23 C22 O22 C34 41.949 20.000 3 -PTT var_26 C23 C22 C21 O8P 97.133 20.000 3 -PTT var_27 C22 C21 O8P P2 -88.168 20.000 3 -PTT var_28 C21 O8P P2 O7P 39.925 20.000 3 -PTT var_29 O8P P2 O5P MG1 94.557 20.000 3 -PTT var_30 S3 W1 OX1 S24 -67.925 20.000 3 -PTT var_31 W1 OX1 S24 C24 -85.049 20.000 3 -PTT var_32 OX1 S24 W1 S3 120.530 20.000 3 -PTT var_33 OX1 S24 C24 C25 -109.871 20.000 3 -PTT var_34 S24 C24 C23 S23 12.085 20.000 3 -PTT var_35 S24 C24 C25 N26 -68.852 20.000 3 -PTT var_36 C24 C25 C34 O22 42.910 20.000 3 -PTT var_37 C25 C34 N33 C32 -13.481 20.000 3 -PTT var_38 C25 C34 O22 C22 -54.215 20.000 3 -PTT var_39 C24 C25 N26 C27 -149.897 20.000 3 -PTT var_40 C25 N26 C27 C28 -174.958 20.000 3 -PTT CONST_8 N26 C27 C32 N33 2.013 0.000 0 -PTT CONST_9 C27 C32 N31 C30 0.490 0.000 0 -PTT var_41 C27 C32 N33 C34 3.428 20.000 3 -PTT CONST_10 N26 C27 C28 N29 179.166 0.000 0 -PTT var_42 C27 C28 O28 HO28 180.000 20.000 3 -PTT CONST_11 C27 C28 N29 C30 -0.137 0.000 0 -PTT CONST_12 C28 N29 C30 N30 179.956 0.000 0 -PTT CONST_13 N29 C30 N31 C32 -0.137 0.000 0 -PTT CONST_14 N29 C30 N30 H302 179.980 0.000 0 +PTT sp3_sp3_25 O4P C1 C2 C3 180.000 10.0 3 +PTT sp3_sp3_34 C2 C1 O4P P1 180.000 10.0 3 +PTT sp3_sp3_41 HA11 CA1 O8 C8 -60.000 20.0 3 +PTT const_sp2_sp2_7 N11 C10 N9 C8 0.000 0.0 1 +PTT sp2_sp2_63 N9 C10 N10 H101 180.000 5.0 2 +PTT sp2_sp2_66 N11 C10 N10 H102 180.000 5.0 2 +PTT const_sp2_sp2_9 N9 C10 N11 C12 0.000 0.0 1 +PTT const_11 C7 C12 N11 C10 0.000 0.0 1 +PTT sp2_sp2_21 C7 C12 N13 C14 0.000 5.0 1 +PTT sp2_sp2_24 N11 C12 N13 H13 0.000 5.0 1 +PTT sp2_sp3_7 C12 N13 C14 C5 0.000 20.0 6 +PTT sp3_sp3_10 C5 C14 O2 C2 60.000 10.0 3 +PTT sp3_sp3_44 O8P C21 C22 C23 180.000 10.0 3 +PTT sp3_sp3_53 C22 C21 O8P P2 180.000 10.0 3 +PTT sp3_sp3_38 C1 C2 O2 C14 60.000 10.0 3 +PTT sp2_sp3_17 S3 C3 C2 C1 -60.000 20.0 6 +PTT sp2_sp3_29 S23 C23 C22 C21 -60.000 20.0 6 +PTT sp3_sp3_57 C21 C22 O22 C34 60.000 10.0 3 +PTT sp2_sp2_29 C22 C23 C24 C25 0.000 5.0 1 +PTT sp2_sp2_32 S23 C23 C24 S24 0.000 5.0 1 +PTT sp2_sp3_35 S24 C24 C25 N26 -60.000 20.0 6 +PTT sp2_sp3_38 C27 N26 C25 C24 120.000 20.0 6 +PTT sp3_sp3_14 C24 C25 C34 N33 60.000 10.0 3 +PTT sp2_sp2_33 C32 C27 N26 C25 0.000 5.0 1 +PTT sp2_sp2_36 C28 C27 N26 H26 0.000 5.0 1 +PTT const_45 C32 C27 C28 N29 0.000 0.0 1 +PTT const_48 N26 C27 C28 O28 0.000 0.0 1 +PTT const_37 N26 C27 C32 N33 0.000 0.0 1 +PTT const_40 C28 C27 C32 N31 0.000 0.0 1 +PTT const_49 C27 C28 N29 C30 0.000 0.0 1 +PTT const_52 O28 C28 N29 H29 0.000 0.0 1 +PTT sp2_sp2_25 C2 C3 C4 C5 0.000 5.0 1 +PTT sp2_sp2_28 S3 C3 C4 S4 0.000 5.0 1 +PTT const_53 N31 C30 N29 C28 0.000 0.0 1 +PTT const_56 N30 C30 N29 H29 0.000 0.0 1 +PTT sp2_sp2_67 N29 C30 N30 H301 180.000 5.0 2 +PTT sp2_sp2_70 N31 C30 N30 H302 180.000 5.0 2 +PTT const_57 N29 C30 N31 C32 0.000 0.0 1 +PTT const_59 C27 C32 N31 C30 0.000 0.0 1 +PTT sp2_sp2_41 C27 C32 N33 C34 0.000 5.0 1 +PTT sp2_sp2_44 N31 C32 N33 H33 0.000 5.0 1 +PTT sp2_sp3_43 C32 N33 C34 C25 0.000 20.0 6 +PTT sp3_sp3_22 C25 C34 O22 C22 60.000 10.0 3 +PTT sp3_sp3_60 C1 O4P P1 O1P -60.000 10.0 3 +PTT sp3_sp3_63 C21 O8P P2 O5P -60.000 10.0 3 +PTT sp2_sp3_23 S4 C4 C5 N6 -60.000 20.0 6 +PTT sp3_sp3_2 N13 C14 C5 C4 60.000 10.0 3 +PTT sp2_sp3_2 C7 N6 C5 C4 120.000 20.0 6 +PTT sp2_sp2_13 C12 C7 N6 C5 0.000 5.0 1 +PTT sp2_sp2_16 C8 C7 N6 HN6 0.000 5.0 1 +PTT const_17 N11 C12 C7 C8 0.000 0.0 1 +PTT const_20 N13 C12 C7 N6 0.000 0.0 1 +PTT const_sp2_sp2_1 C12 C7 C8 N9 0.000 0.0 1 +PTT const_sp2_sp2_4 N6 C7 C8 O8 0.000 0.0 1 +PTT sp2_sp2_61 C7 C8 O8 CA1 180.000 5.0 2 +PTT const_sp2_sp2_5 C7 C8 N9 C10 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -524,86 +595,137 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PTT chir_01 C22 C21 O22 C23 negativ -PTT chir_02 C34 O22 N33 C25 negativ -PTT chir_03 C25 C34 N26 C24 negativ -PTT chir_04 S24 C24 W1 OX1 negativ -PTT chir_05 C5 C4 C14 N6 negativ -PTT chir_06 C14 C5 O2 N13 negativ -PTT chir_07 C2 C1 C3 O2 positiv -PTT chir_08 MG1 O1P . O5P cross1 +PTT chir_1 C2 O2 C3 C1 negative +PTT chir_2 C5 N6 C4 C14 negative +PTT chir_3 C14 O2 N13 C5 negative +PTT chir_4 C22 O22 C23 C21 negative +PTT chir_5 C25 N26 C24 C34 negative +PTT chir_6 C34 O22 N33 C25 negative +PTT chir_7 P1 O4P O1P O3P both +PTT chir_8 P2 O8P O5P O7P both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PTT plan-1 N33 0.020 -PTT plan-1 C34 0.020 -PTT plan-1 C32 0.020 -PTT plan-1 H33 0.020 -PTT plan-2 C32 0.020 -PTT plan-2 N33 0.020 -PTT plan-2 N31 0.020 -PTT plan-2 C27 0.020 -PTT plan-2 C30 0.020 -PTT plan-2 N29 0.020 -PTT plan-2 C28 0.020 -PTT plan-2 N30 0.020 -PTT plan-2 H29 0.020 -PTT plan-2 O28 0.020 -PTT plan-2 N26 0.020 -PTT plan-2 H33 0.020 -PTT plan-2 H301 0.020 -PTT plan-2 H302 0.020 -PTT plan-2 H26 0.020 -PTT plan-3 N30 0.020 -PTT plan-3 C30 0.020 -PTT plan-3 H302 0.020 -PTT plan-3 H301 0.020 -PTT plan-4 N26 0.020 -PTT plan-4 C27 0.020 -PTT plan-4 C25 0.020 -PTT plan-4 H26 0.020 -PTT plan-5 C24 0.020 -PTT plan-5 C25 0.020 -PTT plan-5 C23 0.020 -PTT plan-5 S24 0.020 -PTT plan-6 C23 0.020 -PTT plan-6 C22 0.020 -PTT plan-6 C24 0.020 -PTT plan-6 S23 0.020 -PTT plan-7 C4 0.020 -PTT plan-7 S4 0.020 -PTT plan-7 C3 0.020 -PTT plan-7 C5 0.020 -PTT plan-8 C3 0.020 -PTT plan-8 S3 0.020 -PTT plan-8 C4 0.020 -PTT plan-8 C2 0.020 -PTT plan-9 N13 0.020 -PTT plan-9 C14 0.020 -PTT plan-9 C12 0.020 -PTT plan-9 H13 0.020 -PTT plan-10 C12 0.020 -PTT plan-10 N13 0.020 -PTT plan-10 C7 0.020 -PTT plan-10 N11 0.020 -PTT plan-10 C10 0.020 -PTT plan-10 N9 0.020 -PTT plan-10 C8 0.020 -PTT plan-10 N6 0.020 -PTT plan-10 N10 0.020 -PTT plan-10 O8 0.020 -PTT plan-10 H13 0.020 -PTT plan-10 HN6 0.020 -PTT plan-10 H101 0.020 -PTT plan-10 H102 0.020 -PTT plan-11 N6 0.020 -PTT plan-11 C5 0.020 -PTT plan-11 C7 0.020 -PTT plan-11 HN6 0.020 -PTT plan-12 N10 0.020 -PTT plan-12 C10 0.020 -PTT plan-12 H102 0.020 -PTT plan-12 H101 0.020 +PTT plan-1 C10 0.020 +PTT plan-1 C12 0.020 +PTT plan-1 C7 0.020 +PTT plan-1 C8 0.020 +PTT plan-1 N10 0.020 +PTT plan-1 N11 0.020 +PTT plan-1 N13 0.020 +PTT plan-1 N6 0.020 +PTT plan-1 N9 0.020 +PTT plan-1 O8 0.020 +PTT plan-2 C27 0.020 +PTT plan-2 C28 0.020 +PTT plan-2 C30 0.020 +PTT plan-2 C32 0.020 +PTT plan-2 H29 0.020 +PTT plan-2 N26 0.020 +PTT plan-2 N29 0.020 +PTT plan-2 N30 0.020 +PTT plan-2 N31 0.020 +PTT plan-2 N33 0.020 +PTT plan-2 O28 0.020 +PTT plan-3 C2 0.020 +PTT plan-3 C3 0.020 +PTT plan-3 C4 0.020 +PTT plan-3 S3 0.020 +PTT plan-4 C3 0.020 +PTT plan-4 C4 0.020 +PTT plan-4 C5 0.020 +PTT plan-4 S4 0.020 +PTT plan-5 C5 0.020 +PTT plan-5 C7 0.020 +PTT plan-5 HN6 0.020 +PTT plan-5 N6 0.020 +PTT plan-6 C10 0.020 +PTT plan-6 H101 0.020 +PTT plan-6 H102 0.020 +PTT plan-6 N10 0.020 +PTT plan-7 C12 0.020 +PTT plan-7 C14 0.020 +PTT plan-7 H13 0.020 +PTT plan-7 N13 0.020 +PTT plan-8 C22 0.020 +PTT plan-8 C23 0.020 +PTT plan-8 C24 0.020 +PTT plan-8 S23 0.020 +PTT plan-9 C23 0.020 +PTT plan-9 C24 0.020 +PTT plan-9 C25 0.020 +PTT plan-9 S24 0.020 +PTT plan-10 C25 0.020 +PTT plan-10 C27 0.020 +PTT plan-10 H26 0.020 +PTT plan-10 N26 0.020 +PTT plan-11 C30 0.020 +PTT plan-11 H301 0.020 +PTT plan-11 H302 0.020 +PTT plan-11 N30 0.020 +PTT plan-12 C32 0.020 +PTT plan-12 C34 0.020 +PTT plan-12 H33 0.020 +PTT plan-12 N33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PTT ring-1 C7 YES +PTT ring-1 C8 YES +PTT ring-1 N9 YES +PTT ring-1 C10 YES +PTT ring-1 N11 YES +PTT ring-1 C12 YES +PTT ring-2 C5 NO +PTT ring-2 N6 NO +PTT ring-2 C7 NO +PTT ring-2 C12 NO +PTT ring-2 N13 NO +PTT ring-2 C14 NO +PTT ring-3 C2 NO +PTT ring-3 C3 NO +PTT ring-3 C4 NO +PTT ring-3 C5 NO +PTT ring-3 C14 NO +PTT ring-3 O2 NO +PTT ring-4 C22 NO +PTT ring-4 C23 NO +PTT ring-4 C24 NO +PTT ring-4 C25 NO +PTT ring-4 C34 NO +PTT ring-4 O22 NO +PTT ring-5 C25 NO +PTT ring-5 N26 NO +PTT ring-5 C27 NO +PTT ring-5 C32 NO +PTT ring-5 N33 NO +PTT ring-5 C34 NO +PTT ring-6 C27 YES +PTT ring-6 C28 YES +PTT ring-6 N29 YES +PTT ring-6 C30 YES +PTT ring-6 N31 YES +PTT ring-6 C32 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PTT acedrg 290 "dictionary generator" +PTT acedrg_database 12 "data source" +PTT rdkit 2019.09.1 "Chemoinformatics tool" +PTT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PTT servalcat 0.4.62 'optimization tool' diff --git a/p/PW9.cif b/p/PW9.cif new file mode 100644 index 0000000000..4efe63fd63 --- /dev/null +++ b/p/PW9.cif @@ -0,0 +1,361 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +PW9 PW9 "Trilacunary Keggin" NON-POLYMER 35 35 . + +data_comp_PW9 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PW9 W1 W1 W W 11.00 -0.925 21.520 18.352 +PW9 W1E W1E W W 11.00 -2.938 16.670 20.625 +PW9 W2 W2 W W 10.00 -2.997 21.631 20.703 +PW9 W3 W3 W W 11.00 -0.029 20.642 21.270 +PW9 W3E W3E W W 11.00 -1.230 16.577 18.681 +PW9 W4 W4 W W 10.00 -3.901 19.435 21.733 +PW9 W5 W5 W W 11.00 -0.918 18.482 22.280 +PW9 W5E W5E W W 11.00 -0.129 19.238 17.433 +PW9 W6 W6 W W 11.00 0.757 18.396 20.365 +PW9 O1 O1 O O -2 -1.466 21.584 21.529 +PW9 O10 O10 O O -2 -3.092 23.263 21.299 +PW9 O11 O11 O O -2 0.879 21.929 22.009 +PW9 O12 O12 O O -2 -0.275 23.114 18.096 +PW9 O13 O13 O O -2 -0.791 17.874 23.905 +PW9 O14 O14 O O -2 -4.777 19.176 23.214 +PW9 O15 O15 O O -2 -0.179 19.949 22.862 +PW9 O16 O16 O O -2 -5.484 19.540 21.018 +PW9 O17 O17 O O -2 1.496 19.855 20.965 +PW9 O18 O18 O O -2 -1.952 21.911 17.002 +PW9 O1E O1E O O -2 -2.368 16.100 17.453 +PW9 O2 O2 O O -2 -2.489 19.100 22.692 +PW9 O20 O20 O O -2 0.315 20.918 17.284 +PW9 O21 O21 O O 0 -3.148 19.947 20.232 +PW9 O22 O22 O OP -1 -0.769 19.175 20.686 +PW9 O23 O23 O O -2 0.612 17.710 21.960 +PW9 O2E O2E O O -2 -1.043 19.298 15.953 +PW9 O3 O3 O O -2 -3.915 21.140 22.102 +PW9 O4 O4 O OP -1 -1.492 19.860 18.347 +PW9 O5 O5 O O -2 2.355 17.710 20.310 +PW9 O7 O7 O O -2 -4.449 22.048 19.838 +PW9 O8 O8 O O -2 -2.228 22.220 19.262 +PW9 O8E O8E O O -2 -4.318 16.198 19.676 +PW9 O9 O9 O O -2 0.090 21.503 19.765 +PW9 O9E O9E O O -2 -1.940 15.478 19.834 +PW9 P1 P1 P P 0 -1.931 19.178 19.665 +PW9 O11E O11E O O -2 -0.296 15.233 18.090 +PW9 O12E O12E O O -2 -3.468 15.413 21.704 +PW9 O13E O13E O O -2 1.210 18.865 16.387 +PW9 O15E O15E O O -2 -0.593 17.565 17.404 +PW9 O17E O17E O O -2 0.163 16.919 19.667 +PW9 O18E O18E 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+_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +PW9 chir_1 P1 O22 O4 O19E both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PW9 acedrg 290 "dictionary generator" +PW9 acedrg_database 12 "data source" +PW9 rdkit 2019.09.1 "Chemoinformatics tool" +PW9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +PW9 servalcat 0.4.62 'optimization tool' diff --git a/q/Q46.cif b/q/Q46.cif new file mode 100644 index 0000000000..a71e7ee348 --- /dev/null +++ b/q/Q46.cif @@ -0,0 +1,110 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +Q46 Q46 "Fe4 H S5" NON-POLYMER 6 5 . + +data_comp_Q46 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +Q46 FE1 FE1 FE FE 6.00 -27.631 6.021 16.072 +Q46 FE3 FE3 FE FE 7.00 -26.276 7.386 14.511 +Q46 FE2 FE2 FE FE 6.00 -27.463 5.370 13.686 +Q46 FE4 FE4 FE FE 6.00 -28.750 7.385 14.331 +Q46 S4 S4 S S -2 -25.703 5.278 15.132 +Q46 S3 S3 S S -2 -29.408 5.276 14.854 +Q46 S2 S2 S S -2 -27.636 8.301 16.097 +Q46 S1 S1 S S -2 -27.374 7.324 12.514 +Q46 S5 S5 S S1 -1 -24.393 8.654 14.303 +Q46 H1 H1 H HSH1 0 -24.707 9.822 14.111 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q46 S4 S +Q46 S3 S +Q46 S2 S +Q46 S1 S +Q46 S5 S(H) +Q46 H1 H(S) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +Q46 S4 FE1 SING n 2.27 0.04 2.27 0.04 +Q46 S4 FE3 SING n 2.27 0.04 2.27 0.04 +Q46 S4 FE2 SING n 2.28 0.04 2.28 0.04 +Q46 FE1 S3 SING n 2.28 0.04 2.28 0.04 +Q46 FE1 S2 SING n 2.28 0.04 2.28 0.04 +Q46 FE3 S2 SING n 2.28 0.04 2.28 0.04 +Q46 FE3 S1 SING n 2.28 0.04 2.28 0.04 +Q46 FE3 S5 SING n 2.28 0.04 2.28 0.04 +Q46 FE2 S3 SING n 2.27 0.04 2.27 0.04 +Q46 FE2 S1 SING n 2.28 0.04 2.28 0.04 +Q46 S3 FE4 SING n 2.27 0.04 2.27 0.04 +Q46 FE4 S2 SING n 2.28 0.04 2.28 0.04 +Q46 FE4 S1 SING n 2.28 0.04 2.28 0.04 +Q46 S5 H1 SINGLE n 1.338 0.0100 1.225 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +Q46 FE3 S5 H1 109.47 5.0 +Q46 S2 FE1 S4 109.495 7.609 +Q46 S2 FE1 S3 109.495 7.609 +Q46 S4 FE1 S3 109.495 7.609 +Q46 S4 FE2 S3 109.495 7.609 +Q46 S4 FE2 S1 109.495 7.609 +Q46 S3 FE2 S1 109.495 7.609 +Q46 S2 FE3 S4 109.495 7.609 +Q46 S2 FE3 S1 109.495 7.609 +Q46 S2 FE3 S5 109.495 7.609 +Q46 S4 FE3 S1 109.495 7.609 +Q46 S4 FE3 S5 109.495 7.609 +Q46 S1 FE3 S5 109.495 7.609 +Q46 S2 FE4 S3 109.495 7.609 +Q46 S2 FE4 S1 109.495 7.609 +Q46 S3 FE4 S1 109.495 7.609 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q46 acedrg 290 "dictionary generator" +Q46 acedrg_database 12 "data source" +Q46 rdkit 2019.09.1 "Chemoinformatics tool" +Q46 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +Q46 servalcat 0.4.62 'optimization tool' diff --git a/q/Q61.cif b/q/Q61.cif new file mode 100644 index 0000000000..2a95481bcd --- /dev/null +++ b/q/Q61.cif @@ -0,0 +1,353 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +Q61 Q61 "guanosine-5'-monophosphate-2',3'-vanadate" NON-POLYMER 36 26 . + +data_comp_Q61 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +Q61 V V V V 6.00 213.893 138.312 137.307 +Q61 "C1'" C1' C CH1 0 215.649 141.044 139.188 +Q61 C2 C2 C CR6 0 212.705 143.137 141.641 +Q61 "C2'" C2' C CH1 0 215.201 140.642 137.789 +Q61 "C3'" C3' C CH1 0 216.118 139.501 137.402 +Q61 C4 C4 C CR56 0 214.486 143.011 140.298 +Q61 "C4'" C4' C CH1 0 217.351 139.664 138.335 +Q61 C5 C5 C CR56 0 214.718 144.369 140.294 +Q61 "C5'" C5' C CH2 0 218.675 139.968 137.681 +Q61 C6 C6 C CR6 0 213.864 145.222 141.036 +Q61 C8 C8 C CR15 0 216.227 143.517 139.064 +Q61 N1 N1 N NR16 0 212.865 144.503 141.691 +Q61 N2 N2 N NH2 0 211.681 142.612 142.339 +Q61 N3 N3 N NRD6 0 213.506 142.332 140.944 +Q61 N7 N7 N NRD5 0 215.823 144.680 139.510 +Q61 N9 N9 N NR5 0 215.465 142.462 139.502 +Q61 O1V O1V O O -2 213.304 138.659 135.816 +Q61 "O2'" O2' O OC -1 213.838 140.250 137.798 +Q61 O2V O2V O O -2 212.862 137.957 138.532 +Q61 "O3'" O3' O OC -1 215.520 138.233 137.546 +Q61 "O4'" O4' O O2 0 217.022 140.740 139.246 +Q61 "O5'" O5' O O2 0 218.646 141.284 137.083 +Q61 O6 O6 O O 0 213.919 146.456 141.147 +Q61 OP1 OP1 O O 0 220.526 141.099 135.414 +Q61 OP2 OP2 O OP -1 219.536 143.351 135.989 +Q61 P P P P 0 219.988 141.998 136.517 +Q61 OP3 OP3 O OP -1 220.946 142.126 137.692 +Q61 H1 H1 H H 0 215.168 140.499 139.854 +Q61 H2 H2 H H 0 215.284 141.394 137.167 +Q61 H3 H3 H H 0 216.340 139.539 136.449 +Q61 H4 H4 H H 0 217.458 138.831 138.857 +Q61 H5 H5 H H 0 219.395 139.927 138.361 +Q61 H6 H6 H H 0 218.867 139.287 136.985 +Q61 H7 H7 H H 0 216.971 143.410 138.496 +Q61 H8 H8 H H 0 212.288 144.978 142.180 +Q61 H9 H9 H H 0 211.551 141.743 142.328 +Q61 H10 H10 H H 0 211.140 143.122 142.805 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q61 "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|N<2>,3|H<1>} +Q61 C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +Q61 "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +Q61 "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +Q61 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +Q61 "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +Q61 C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>} +Q61 "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +Q61 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>} +Q61 C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +Q61 N1 N[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<2>} +Q61 N2 N(C[6a]N[6a]2)(H)2 +Q61 N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +Q61 N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>} +Q61 N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +Q61 O1V O +Q61 "O2'" O(C[5]C[5]2H) +Q61 O2V O +Q61 "O3'" O(C[5]C[5]2H) +Q61 "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +Q61 "O5'" O(CC[5]HH)(PO3) +Q61 O6 O(C[6a]C[5a,6a]N[6a]) +Q61 OP1 O(PO3) +Q61 OP2 O(PO3) +Q61 P P(OC)(O)3 +Q61 OP3 O(PO3) +Q61 H1 H(C[5]N[5a]C[5]O[5]) +Q61 H2 H(C[5]C[5]2O) +Q61 H3 H(C[5]C[5]2O) +Q61 H4 H(C[5]C[5]O[5]C) +Q61 H5 H(CC[5]HO) +Q61 H6 H(CC[5]HO) +Q61 H7 H(C[5a]N[5a]2) +Q61 H8 H(N[6a]C[6a]2) +Q61 H9 H(NC[6a]H) +Q61 H10 H(NC[6a]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +Q61 O1V V DOUB n 1.64 0.03 1.64 0.03 +Q61 "O3'" V SING n 1.64 0.03 1.64 0.03 +Q61 V "O2'" SING n 2.0 0.04 2.0 0.04 +Q61 V O2V SING n 1.64 0.03 1.64 0.03 +Q61 OP1 P DOUBLE n 1.521 0.0200 1.521 0.0200 +Q61 OP2 P SINGLE n 1.521 0.0200 1.521 0.0200 +Q61 "O5'" P SINGLE n 1.621 0.0100 1.621 0.0100 +Q61 "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +Q61 "C2'" "C3'" SINGLE n 1.513 0.0200 1.513 0.0200 +Q61 "C3'" "C4'" SINGLE n 1.532 0.0200 1.532 0.0200 +Q61 "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 +Q61 "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +Q61 "C1'" "C2'" SINGLE n 1.524 0.0134 1.524 0.0134 +Q61 "C4'" "C5'" SINGLE n 1.504 0.0100 1.504 0.0100 +Q61 "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 +Q61 C8 N7 DOUBLE y 1.311 0.0104 1.311 0.0104 +Q61 C8 N9 SINGLE y 1.372 0.0100 1.372 0.0100 +Q61 C5 N7 SINGLE y 1.390 0.0100 1.390 0.0100 +Q61 "C1'" N9 SINGLE n 1.461 0.0109 1.461 0.0109 +Q61 "C1'" "O4'" SINGLE n 1.408 0.0100 1.408 0.0100 +Q61 C4 N9 SINGLE y 1.375 0.0100 1.375 0.0100 +Q61 C4 C5 DOUBLE y 1.377 0.0100 1.377 0.0100 +Q61 C5 C6 SINGLE y 1.418 0.0111 1.418 0.0111 +Q61 C4 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +Q61 C6 O6 DOUBLE n 1.240 0.0104 1.240 0.0104 +Q61 C6 N1 SINGLE y 1.394 0.0120 1.394 0.0120 +Q61 C2 N3 DOUBLE y 1.331 0.0119 1.331 0.0119 +Q61 C2 N1 SINGLE y 1.374 0.0124 1.374 0.0124 +Q61 C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 +Q61 P OP3 SINGLE n 1.521 0.0200 1.521 0.0200 +Q61 "C1'" H1 SINGLE n 1.092 0.0100 0.985 0.0107 +Q61 "C2'" H2 SINGLE n 1.092 0.0100 0.980 0.0173 +Q61 "C3'" H3 SINGLE n 1.092 0.0100 0.978 0.0200 +Q61 "C4'" H4 SINGLE n 1.092 0.0100 0.988 0.0185 +Q61 "C5'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +Q61 "C5'" H6 SINGLE n 1.092 0.0100 0.991 0.0200 +Q61 C8 H7 SINGLE n 1.085 0.0150 0.942 0.0168 +Q61 N1 H8 SINGLE n 1.013 0.0120 0.894 0.0200 +Q61 N2 H9 SINGLE n 1.013 0.0120 0.877 0.0200 +Q61 N2 H10 SINGLE n 1.013 0.0120 0.877 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +Q61 V "O3'" "C3'" 109.47 5.0 +Q61 V "O2'" "C2'" 109.47 5.0 +Q61 "C2'" "C1'" N9 114.528 1.84 +Q61 "C2'" "C1'" "O4'" 106.024 1.54 +Q61 "C2'" "C1'" H1 109.650 2.07 +Q61 N9 "C1'" "O4'" 108.577 1.50 +Q61 N9 "C1'" H1 109.411 1.50 +Q61 "O4'" "C1'" H1 109.833 2.53 +Q61 N3 C2 N1 123.538 1.50 +Q61 N3 C2 N2 119.805 1.50 +Q61 N1 C2 N2 116.657 1.50 +Q61 "C3'" "C2'" "O2'" 114.793 3.00 +Q61 "C3'" "C2'" "C1'" 103.028 3.00 +Q61 "C3'" "C2'" H2 112.221 3.00 +Q61 "O2'" "C2'" "C1'" 110.739 3.00 +Q61 "O2'" "C2'" H2 108.146 3.00 +Q61 "C1'" "C2'" H2 111.026 1.50 +Q61 "O3'" "C3'" "C2'" 114.793 3.00 +Q61 "O3'" "C3'" "C4'" 111.404 2.24 +Q61 "O3'" "C3'" H3 104.869 3.00 +Q61 "C2'" "C3'" "C4'" 103.037 1.50 +Q61 "C2'" "C3'" H3 112.221 3.00 +Q61 "C4'" "C3'" H3 112.803 3.00 +Q61 N9 C4 C5 105.596 1.50 +Q61 N9 C4 N3 126.138 1.50 +Q61 C5 C4 N3 128.265 1.50 +Q61 "C3'" "C4'" "C5'" 114.720 3.00 +Q61 "C3'" "C4'" "O4'" 103.894 3.00 +Q61 "C3'" "C4'" H4 108.724 1.50 +Q61 "C5'" "C4'" "O4'" 109.154 1.50 +Q61 "C5'" "C4'" H4 108.351 1.59 +Q61 "O4'" "C4'" H4 109.120 1.50 +Q61 N7 C5 C4 110.770 1.50 +Q61 N7 C5 C6 129.926 1.50 +Q61 C4 C5 C6 119.304 1.50 +Q61 "O5'" "C5'" "C4'" 109.454 1.61 +Q61 "O5'" "C5'" H5 109.882 1.50 +Q61 "O5'" "C5'" H6 109.882 1.50 +Q61 "C4'" "C5'" H5 109.589 1.50 +Q61 "C4'" "C5'" H6 109.589 1.50 +Q61 H5 "C5'" H6 108.471 1.50 +Q61 C5 C6 O6 128.237 1.50 +Q61 C5 C6 N1 111.514 1.50 +Q61 O6 C6 N1 120.249 1.50 +Q61 N7 C8 N9 113.721 1.50 +Q61 N7 C8 H7 123.345 1.50 +Q61 N9 C8 H7 122.935 1.50 +Q61 C6 N1 C2 125.452 1.50 +Q61 C6 N1 H8 117.160 2.45 +Q61 C2 N1 H8 117.387 2.97 +Q61 C2 N2 H9 119.712 3.00 +Q61 C2 N2 H10 119.712 3.00 +Q61 H9 N2 H10 120.576 3.00 +Q61 C4 N3 C2 111.926 1.50 +Q61 C8 N7 C5 103.926 1.50 +Q61 C8 N9 "C1'" 127.058 3.00 +Q61 C8 N9 C4 105.987 1.50 +Q61 "C1'" N9 C4 126.955 2.94 +Q61 "C4'" "O4'" "C1'" 109.502 2.85 +Q61 P "O5'" "C5'" 120.200 3.00 +Q61 OP1 P OP2 112.951 3.00 +Q61 OP1 P "O5'" 105.989 3.00 +Q61 OP1 P OP3 112.951 3.00 +Q61 OP2 P "O5'" 105.989 3.00 +Q61 OP2 P OP3 112.951 3.00 +Q61 "O5'" P OP3 105.989 3.00 +Q61 O2V V O1V 119.941 9.227 +Q61 O2V V "O2'" 90.478 6.018 +Q61 O2V V "O3'" 119.941 9.227 +Q61 O1V V "O2'" 90.478 6.018 +Q61 O1V V "O3'" 119.941 9.227 +Q61 "O2'" V "O3'" 90.478 6.018 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +Q61 sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 +Q61 sp3_sp3_46 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 +Q61 sp3_sp3_5 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +Q61 const_29 N3 C2 N1 C6 0.000 0.0 1 +Q61 const_32 N2 C2 N1 H8 0.000 0.0 1 +Q61 sp2_sp2_33 N1 C2 N2 H9 180.000 5.0 2 +Q61 sp2_sp2_36 N3 C2 N2 H10 180.000 5.0 2 +Q61 const_sp2_sp2_1 N1 C2 N3 C4 0.000 0.0 1 +Q61 sp3_sp3_33 "C5'" "O5'" P OP1 60.000 10.0 3 +Q61 sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +Q61 sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +Q61 const_sp2_sp2_3 C5 C4 N3 C2 0.000 0.0 1 +Q61 const_17 C5 C4 N9 C8 0.000 0.0 1 +Q61 const_20 N3 C4 N9 "C1'" 0.000 0.0 1 +Q61 const_sp2_sp2_5 N9 C4 C5 N7 0.000 0.0 1 +Q61 const_sp2_sp2_8 N3 C4 C5 C6 0.000 0.0 1 +Q61 sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +Q61 sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +Q61 const_27 C4 C5 N7 C8 0.000 0.0 1 +Q61 const_sp2_sp2_9 C4 C5 C6 N1 0.000 0.0 1 +Q61 const_12 N7 C5 C6 O6 0.000 0.0 1 +Q61 sp3_sp3_34 "C4'" "C5'" "O5'" P 180.000 10.0 3 +Q61 const_13 C5 C6 N1 C2 0.000 0.0 1 +Q61 const_16 O6 C6 N1 H8 0.000 0.0 1 +Q61 const_25 N9 C8 N7 C5 0.000 0.0 1 +Q61 const_21 N7 C8 N9 C4 0.000 0.0 1 +Q61 const_24 H7 C8 N9 "C1'" 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +Q61 chir_1 "C1'" "O4'" N9 "C2'" negative +Q61 chir_2 "C2'" "O2'" "C1'" "C3'" negative +Q61 chir_3 "C3'" "O3'" "C4'" "C2'" positive +Q61 chir_4 "C4'" "O4'" "C3'" "C5'" negative +Q61 chir_5 P "O5'" OP2 OP3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +Q61 plan-1 C2 0.020 +Q61 plan-1 C4 0.020 +Q61 plan-1 C5 0.020 +Q61 plan-1 C6 0.020 +Q61 plan-1 H8 0.020 +Q61 plan-1 N1 0.020 +Q61 plan-1 N2 0.020 +Q61 plan-1 N3 0.020 +Q61 plan-1 N7 0.020 +Q61 plan-1 N9 0.020 +Q61 plan-1 O6 0.020 +Q61 plan-2 "C1'" 0.020 +Q61 plan-2 C4 0.020 +Q61 plan-2 C5 0.020 +Q61 plan-2 C6 0.020 +Q61 plan-2 C8 0.020 +Q61 plan-2 H7 0.020 +Q61 plan-2 N3 0.020 +Q61 plan-2 N7 0.020 +Q61 plan-2 N9 0.020 +Q61 plan-3 C2 0.020 +Q61 plan-3 H10 0.020 +Q61 plan-3 H9 0.020 +Q61 plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q61 ring-1 C1' NO +Q61 ring-1 C2' NO +Q61 ring-1 C3' NO +Q61 ring-1 C4' NO +Q61 ring-1 O4' NO +Q61 ring-2 C2 YES +Q61 ring-2 C4 YES +Q61 ring-2 C5 YES +Q61 ring-2 C6 YES +Q61 ring-2 N1 YES +Q61 ring-2 N3 YES +Q61 ring-3 C4 YES +Q61 ring-3 C5 YES +Q61 ring-3 C8 YES +Q61 ring-3 N7 YES +Q61 ring-3 N9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q61 acedrg 289 "dictionary generator" +Q61 acedrg_database 12 "data source" +Q61 rdkit 2019.09.1 "Chemoinformatics tool" +Q61 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +Q61 servalcat 0.4.62 'optimization tool' diff --git a/q/QEB.cif b/q/QEB.cif new file mode 100644 index 0000000000..cb73e717d8 --- /dev/null +++ b/q/QEB.cif @@ -0,0 +1,246 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QEB QEB qeb NON-POLYMER 1 1 '.' + +data_comp_QEB +_chem_comp.id QEB +_chem_comp.name "[Re4(mu3-OH)4(CO)12]" +_chem_comp.type NON-POLYMER +_chem_comp.formula "O4 Re4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2019-05-10 +_chem_comp.pdbx_modified_date 2019-06-14 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 808.826 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code QEB +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 6RO5 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +QEB O1 O1 O O 0 1 N N N N N N -10.286 82.176 99.563 O1 QEB 1 +QEB O16 O2 O O 0 1 N N N N N N -8.517 82.841 101.291 O16 QEB 2 +QEB O3 O3 O O 0 1 N N N N N N -7.868 82.725 98.750 O3 QEB 3 +QEB O5 O4 O O 0 1 N N N N N N -8.350 80.535 100.106 O5 QEB 4 +QEB RE1 RE1 RE RE 0 0 N N N N N N -9.121 81.047 98.148 RE1 QEB 5 +QEB RE2 RE2 RE RE 0 0 N N N N N N -6.743 81.960 100.436 RE2 QEB 6 +QEB RE3 RE3 RE RE 0 0 N N N N N N -9.907 81.180 101.451 RE3 QEB 7 +QEB RE4 RE4 RE RE 0 0 N N N N N N -9.259 84.091 99.679 RE4 QEB 8 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +QEB O1 RE1 SING N N 1 1.86 0.19 1.86 0.19 +QEB O1 RE3 SING N N 2 2.17 0.2 2.17 0.2 +QEB O1 RE4 SING N N 3 2.17 0.2 2.17 0.2 +QEB O16 RE2 SING N N 4 1.86 0.19 1.86 0.19 +QEB O16 RE3 SING N N 5 2.17 0.2 2.17 0.2 +QEB O16 RE4 SING N N 6 2.17 0.2 2.17 0.2 +QEB O3 RE1 SING N N 7 1.86 0.19 1.86 0.19 +QEB O3 RE2 SING N N 8 1.86 0.19 1.86 0.19 +QEB O3 RE4 SING N N 9 2.17 0.2 2.17 0.2 +QEB O5 RE1 SING N N 10 1.86 0.19 1.86 0.19 +QEB O5 RE2 SING N N 11 1.86 0.19 1.86 0.19 +QEB O5 RE3 SING N N 12 2.17 0.2 2.17 0.2 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +QEB InChI InChI 1.03 InChI=1S/4O.4Re +QEB InChIKey InChI 1.03 NXFRRTQSEIQUNR-UHFFFAOYSA-N +QEB SMILES_CANONICAL CACTVS 3.385 O1[Re]O[Re]1.O2[Re]O[Re]2 +QEB SMILES CACTVS 3.385 O1[Re]O[Re]1.O2[Re]O[Re]2 +QEB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O12[Re]3O4[Re]1O5[Re]2O3[Re]45 +QEB SMILES "OpenEye OEToolkits" 2.0.7 O12[Re]3O4[Re]1O5[Re]2O3[Re]45 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +QEB 'Create component' 2019-05-10 EBI +QEB 'Initial release' 2019-06-19 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +QEB O1 O 0.000 0.000 1 +QEB O16 O 0.394 2.138 2 +QEB O3 O 1.894 0.638 3 +QEB O5 O 1.500 1.500 4 +QEB RE1 Re 1.500 0.000 5 +QEB RE2 Re 1.894 2.138 6 +QEB RE3 Re 0.000 1.500 7 +QEB RE4 Re 0.394 0.638 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +QEB O1 RE1 SINGLE NONE 1 +QEB O1 RE3 SINGLE NONE 2 +QEB O1 RE4 SINGLE NONE 3 +QEB O16 RE2 SINGLE NONE 4 +QEB O16 RE3 SINGLE NONE 5 +QEB O16 RE4 SINGLE NONE 6 +QEB O3 RE1 SINGLE NONE 7 +QEB O3 RE2 SINGLE NONE 8 +QEB O3 RE4 SINGLE NONE 9 +QEB O5 RE1 SINGLE NONE 10 +QEB O5 RE2 SINGLE NONE 11 +QEB O5 RE3 SINGLE NONE 12 + +_pdbe_chem_comp_substructure.comp_id QEB +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles '[O+3]12[Re-3]3[O+3]4[Re-3]1[O+3]1[Re-3]2[O+3]3[Re-3]41' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/4O.4Re/q4*+3;4*-3' +_pdbe_chem_comp_substructure.substructure_inchikeys YMJKLSSHQUERKO-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +QEB O1 S1 1 +QEB O16 S1 1 +QEB O3 S1 1 +QEB O5 S1 1 +QEB RE1 S1 1 +QEB RE2 S1 1 +QEB RE3 S1 1 +QEB RE4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id QEB +_pdbe_chem_comp_rdkit_properties.exactmw 811.803 +_pdbe_chem_comp_rdkit_properties.amw 808.824 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 72.471 +_pdbe_chem_comp_rdkit_properties.tpsa 10.800 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.284 +_pdbe_chem_comp_rdkit_properties.CrippenMR 4.340 +_pdbe_chem_comp_rdkit_properties.chi0v 14.008 +_pdbe_chem_comp_rdkit_properties.chi1v 15.156 +_pdbe_chem_comp_rdkit_properties.chi2v 76.571 +_pdbe_chem_comp_rdkit_properties.chi3v 76.571 +_pdbe_chem_comp_rdkit_properties.chi4v 210.687 +_pdbe_chem_comp_rdkit_properties.chi0n 3.145 +_pdbe_chem_comp_rdkit_properties.chi1n 1.852 +_pdbe_chem_comp_rdkit_properties.chi2n 1.143 +_pdbe_chem_comp_rdkit_properties.chi3n 1.143 +_pdbe_chem_comp_rdkit_properties.chi4n 0.817 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.849 +_pdbe_chem_comp_rdkit_properties.kappa1 4.021 +_pdbe_chem_comp_rdkit_properties.kappa2 0.816 +_pdbe_chem_comp_rdkit_properties.kappa3 0.148 +_pdbe_chem_comp_rdkit_properties.Phi 0.410 + +_pdbe_chem_comp_external_mappings.comp_id QEB +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id QEB + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QEB O1 RE1 O3 101.532 5.0 +QEB O1 RE1 O5 101.535 5.0 +QEB O3 RE1 O5 101.535 5.0 +QEB O16 RE2 O3 101.535 5.0 +QEB O16 RE2 O5 101.535 5.0 +QEB O3 RE2 O5 101.532 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +QEB servalcat 0.4.62 'optimization tool' diff --git a/q/QFY.cif b/q/QFY.cif new file mode 100644 index 0000000000..7188185432 --- /dev/null +++ b/q/QFY.cif @@ -0,0 +1,537 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QFY QFY . NON-POLYMER 65 33 . + +data_comp_QFY + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QFY FE1 FE1 FE FE 0.00 23.640 25.656 -14.138 +QFY C10 C10 C CH1 0 17.518 29.989 -12.364 +QFY C15 C15 C CR16 0 27.426 25.751 -16.414 +QFY C17 C17 C CH2 0 24.776 26.874 -11.875 +QFY C11 C11 C CH2 0 26.014 24.844 -12.525 +QFY C12 C12 C CR6 0 26.557 25.160 -13.899 +QFY C14 C14 C CR16 0 28.347 25.398 -15.458 +QFY O2 O2 O O 0 14.555 31.376 -13.691 +QFY C9 C9 C CR5 0 15.486 30.963 -12.983 +QFY N1 N1 N NH1 0 15.608 31.139 -11.655 +QFY N2 N2 N NH1 0 16.554 30.263 -13.409 +QFY C8 C8 C CH1 0 16.768 30.479 -11.097 +QFY C7 C7 C CH2 0 16.415 29.278 -10.218 +QFY S1 S1 S S2 0 16.439 27.840 -11.280 +QFY C6 C6 C CH1 0 17.903 28.485 -12.146 +QFY C5 C5 C CH2 0 18.278 27.622 -13.356 +QFY C4 C4 C CH2 0 18.964 26.286 -13.042 +QFY C3 C3 C CH2 0 19.203 25.375 -14.255 +QFY C2 C2 C CH2 0 19.665 23.952 -13.945 +QFY C1 C1 C C 0 21.163 23.824 -13.778 +QFY C24 C24 C CH2 0 23.003 23.543 -12.084 +QFY O1 O1 O O 0 21.875 23.538 -14.752 +QFY N6 N6 N NH1 0 21.669 23.973 -12.539 +QFY C23 C23 C CH2 0 23.804 24.649 -11.399 +QFY N3 N3 N N30 0 24.679 25.452 -12.288 +QFY N4 N4 N NRD6 0 25.653 25.506 -14.830 +QFY C16 C16 C CR16 0 26.100 25.791 -16.062 +QFY C13 C13 C CR16 0 27.912 25.097 -14.181 +QFY N5 N5 N NRD6 0 23.687 27.794 -13.827 +QFY C18 C18 C CR6 0 23.690 27.724 -12.487 +QFY C22 C22 C CR16 0 22.739 28.541 -14.412 +QFY C21 C21 C CR16 0 21.783 29.235 -13.713 +QFY C20 C20 C CR16 0 21.793 29.162 -12.341 +QFY C19 C19 C CR16 0 22.758 28.398 -11.714 +QFY H1 H1 H H 0 18.330 30.531 -12.511 +QFY H2 H2 H H 0 27.697 25.960 -17.292 +QFY H3 H3 H H 0 24.741 26.950 -10.883 +QFY H4 H4 H H 0 25.654 27.252 -12.146 +QFY H5 H5 H H 0 25.964 23.857 -12.430 +QFY H6 H6 H H 0 26.660 25.156 -11.836 +QFY H7 H7 H H 0 29.266 25.362 -15.670 +QFY H8 H8 H H 0 15.033 31.589 -11.195 +QFY H9 H9 H H 0 16.645 30.033 -14.235 +QFY H10 H10 H H 0 17.318 31.127 -10.594 +QFY H11 H11 H H 0 17.077 29.179 -9.489 +QFY H12 H12 H H 0 15.519 29.396 -9.816 +QFY H13 H13 H H 0 18.672 28.460 -11.506 +QFY H14 H14 H H 0 17.460 27.440 -13.866 +QFY H15 H15 H H 0 18.872 28.143 -13.937 +QFY H16 H16 H H 0 19.831 26.467 -12.618 +QFY H17 H17 H H 0 18.419 25.794 -12.388 +QFY H18 H18 H H 0 18.369 25.322 -14.771 +QFY H19 H19 H H 0 19.872 25.805 -14.832 +QFY H20 H20 H H 0 19.223 23.636 -13.127 +QFY H21 H21 H H 0 19.381 23.364 -14.678 +QFY H22 H22 H H 0 22.892 22.800 -11.457 +QFY H23 H23 H H 0 23.512 23.205 -12.848 +QFY H24 H24 H H 0 21.138 24.300 -11.920 +QFY H25 H25 H H 0 24.352 24.242 -10.692 +QFY H26 H26 H H 0 23.162 25.247 -10.955 +QFY H27 H27 H H 0 25.467 26.033 -16.717 +QFY H28 H28 H H 0 28.519 24.857 -13.517 +QFY H29 H29 H H 0 22.733 28.591 -15.354 +QFY H30 H30 H H 0 21.134 29.749 -14.165 +QFY H31 H31 H H 0 21.147 29.628 -11.833 +QFY H32 H32 H H 0 22.783 28.335 -10.785 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QFY C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +QFY C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QFY C17 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QFY C11 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QFY C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QFY C14 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QFY O2 O(C[5]N[5]2) +QFY C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +QFY N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +QFY N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +QFY C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +QFY C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +QFY S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +QFY C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +QFY C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +QFY C4 C(CC[5]HH)(CCHH)(H)2 +QFY C3 C(CCHH)2(H)2 +QFY C2 C(CCHH)(CNO)(H)2 +QFY C1 C(CCHH)(NCH)(O) +QFY C24 C(CHHN)(NCH)(H)2 +QFY O1 O(CCN) +QFY N6 N(CCHH)(CCO)(H) +QFY C23 C(CHHN)(NCC)(H)2 +QFY N3 N(CC[6a]HH)2(CCHH) +QFY N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QFY C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QFY C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QFY N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QFY C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QFY C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QFY C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QFY C20 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QFY C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QFY H1 H(C[5,5]C[5,5]C[5]N[5]) +QFY H2 H(C[6a]C[6a]2) +QFY H3 H(CC[6a]HN) +QFY H4 H(CC[6a]HN) +QFY H5 H(CC[6a]HN) +QFY H6 H(CC[6a]HN) +QFY H7 H(C[6a]C[6a]2) +QFY H8 H(N[5]C[5,5]C[5]) +QFY H9 H(N[5]C[5,5]C[5]) +QFY H10 H(C[5,5]C[5,5]C[5]N[5]) +QFY H11 H(C[5]C[5,5]S[5]H) +QFY H12 H(C[5]C[5,5]S[5]H) +QFY H13 H(C[5]C[5,5]S[5]C) +QFY H14 H(CC[5]CH) +QFY H15 H(CC[5]CH) +QFY H16 H(CCCH) +QFY H17 H(CCCH) +QFY H18 H(CCCH) +QFY H19 H(CCCH) +QFY H20 H(CCCH) +QFY H21 H(CCCH) +QFY H22 H(CCHN) +QFY H23 H(CCHN) +QFY H24 H(NCC) +QFY H25 H(CCHN) +QFY H26 H(CCHN) +QFY H27 H(C[6a]C[6a]N[6a]) +QFY H28 H(C[6a]C[6a]2) +QFY H29 H(C[6a]C[6a]N[6a]) +QFY H30 H(C[6a]C[6a]2) +QFY H31 H(C[6a]C[6a]2) +QFY H32 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QFY N5 FE1 SING n 2.15 0.08 2.15 0.08 +QFY FE1 N3 SING n 2.15 0.08 2.15 0.08 +QFY FE1 N4 SING n 2.15 0.08 2.15 0.08 +QFY C22 C21 SINGLE y 1.373 0.0197 1.373 0.0197 +QFY C21 C20 DOUBLE y 1.373 0.0137 1.373 0.0137 +QFY N5 C22 DOUBLE y 1.342 0.0111 1.342 0.0111 +QFY C20 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +QFY N5 C18 SINGLE y 1.342 0.0100 1.342 0.0100 +QFY C18 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +QFY C17 C18 SINGLE n 1.508 0.0100 1.508 0.0100 +QFY C1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +QFY C24 C23 SINGLE n 1.519 0.0138 1.519 0.0138 +QFY C24 N6 SINGLE n 1.457 0.0174 1.457 0.0174 +QFY C17 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +QFY C23 N3 SINGLE n 1.467 0.0100 1.467 0.0100 +QFY C11 N3 SINGLE n 1.469 0.0100 1.469 0.0100 +QFY N4 C16 SINGLE y 1.342 0.0111 1.342 0.0111 +QFY C15 C16 DOUBLE y 1.373 0.0197 1.373 0.0197 +QFY C12 N4 DOUBLE y 1.342 0.0100 1.342 0.0100 +QFY C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +QFY C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +QFY C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +QFY C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +QFY C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +QFY C12 C13 SINGLE y 1.385 0.0104 1.385 0.0104 +QFY C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +QFY C14 C13 DOUBLE y 1.381 0.0133 1.381 0.0133 +QFY C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +QFY C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +QFY C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +QFY S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +QFY C10 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +QFY C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +QFY C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +QFY C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +QFY O2 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +QFY C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +QFY C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +QFY N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +QFY C10 H1 SINGLE n 1.092 0.0100 0.987 0.0184 +QFY C15 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +QFY C17 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +QFY C17 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +QFY C11 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +QFY C11 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +QFY C14 H7 SINGLE n 1.085 0.0150 0.944 0.0160 +QFY N1 H8 SINGLE n 1.013 0.0120 0.863 0.0172 +QFY N2 H9 SINGLE n 1.013 0.0120 0.863 0.0172 +QFY C8 H10 SINGLE n 1.092 0.0100 0.987 0.0184 +QFY C7 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +QFY C7 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +QFY C6 H13 SINGLE n 1.092 0.0100 1.000 0.0100 +QFY C5 H14 SINGLE n 1.092 0.0100 0.980 0.0163 +QFY C5 H15 SINGLE n 1.092 0.0100 0.980 0.0163 +QFY C4 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +QFY C4 H17 SINGLE n 1.092 0.0100 0.982 0.0163 +QFY C3 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +QFY C3 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +QFY C2 H20 SINGLE n 1.092 0.0100 0.981 0.0172 +QFY C2 H21 SINGLE n 1.092 0.0100 0.981 0.0172 +QFY C24 H22 SINGLE n 1.092 0.0100 0.979 0.0175 +QFY C24 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +QFY N6 H24 SINGLE n 1.013 0.0120 0.874 0.0200 +QFY C23 H25 SINGLE n 1.092 0.0100 0.981 0.0155 +QFY C23 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +QFY C16 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +QFY C13 H28 SINGLE n 1.085 0.0150 0.931 0.0200 +QFY C22 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +QFY C21 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +QFY C20 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +QFY C19 H32 SINGLE n 1.085 0.0150 0.931 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QFY C6 C10 N2 114.000 3.00 +QFY C6 C10 C8 108.461 1.50 +QFY C6 C10 H1 110.742 1.50 +QFY N2 C10 C8 102.833 1.50 +QFY N2 C10 H1 110.185 1.50 +QFY C8 C10 H1 110.728 1.50 +QFY C16 C15 C14 118.363 1.50 +QFY C16 C15 H2 120.751 1.50 +QFY C14 C15 H2 120.886 1.50 +QFY C18 C17 N3 112.308 3.00 +QFY C18 C17 H3 108.979 1.50 +QFY C18 C17 H4 108.979 1.50 +QFY N3 C17 H3 109.248 1.50 +QFY N3 C17 H4 109.248 1.50 +QFY H3 C17 H4 107.825 3.00 +QFY N3 C11 C12 112.308 3.00 +QFY N3 C11 H5 109.248 1.50 +QFY N3 C11 H6 109.248 1.50 +QFY C12 C11 H5 108.979 1.50 +QFY C12 C11 H6 108.979 1.50 +QFY H5 C11 H6 107.825 3.00 +QFY N4 C12 C11 116.424 1.74 +QFY N4 C12 C13 122.141 1.50 +QFY C11 C12 C13 121.435 1.76 +QFY C15 C14 C13 118.981 1.50 +QFY C15 C14 H7 120.525 1.50 +QFY C13 C14 H7 120.494 1.50 +QFY N2 C9 O2 125.896 1.55 +QFY N2 C9 N1 108.208 1.50 +QFY O2 C9 N1 125.896 1.55 +QFY C9 N1 C8 113.758 1.58 +QFY C9 N1 H8 121.984 3.00 +QFY C8 N1 H8 124.258 3.00 +QFY C10 N2 C9 113.758 1.58 +QFY C10 N2 H9 124.258 3.00 +QFY C9 N2 H9 121.984 3.00 +QFY C10 C8 C7 108.476 3.00 +QFY C10 C8 N1 102.833 1.50 +QFY C10 C8 H10 110.728 1.50 +QFY C7 C8 N1 114.000 3.00 +QFY C7 C8 H10 110.608 1.50 +QFY N1 C8 H10 110.185 1.50 +QFY S1 C7 C8 106.405 3.00 +QFY S1 C7 H11 110.460 1.50 +QFY S1 C7 H12 110.460 1.50 +QFY C8 C7 H11 110.391 1.50 +QFY C8 C7 H12 110.391 1.50 +QFY H11 C7 H12 108.555 1.50 +QFY C6 S1 C7 89.912 3.00 +QFY C5 C6 C10 115.638 3.00 +QFY C5 C6 S1 112.468 3.00 +QFY C5 C6 H13 107.958 1.50 +QFY C10 C6 S1 104.439 3.00 +QFY C10 C6 H13 108.008 1.50 +QFY S1 C6 H13 107.905 1.50 +QFY C4 C5 C6 114.367 3.00 +QFY C4 C5 H14 108.645 1.50 +QFY C4 C5 H15 108.645 1.50 +QFY C6 C5 H14 108.636 1.50 +QFY C6 C5 H15 108.636 1.50 +QFY H14 C5 H15 107.591 1.50 +QFY C3 C4 C5 112.579 3.00 +QFY C3 C4 H16 108.661 1.50 +QFY C3 C4 H17 108.661 1.50 +QFY C5 C4 H16 109.093 1.50 +QFY C5 C4 H17 109.093 1.50 +QFY H16 C4 H17 107.572 1.94 +QFY C2 C3 C4 113.986 3.00 +QFY C2 C3 H18 108.843 1.50 +QFY C2 C3 H19 108.843 1.50 +QFY C4 C3 H18 108.606 1.80 +QFY C4 C3 H19 108.606 1.80 +QFY H18 C3 H19 107.566 1.82 +QFY C1 C2 C3 112.779 1.69 +QFY C1 C2 H20 108.933 1.50 +QFY C1 C2 H21 108.933 1.50 +QFY C3 C2 H20 108.951 1.50 +QFY C3 C2 H21 108.951 1.50 +QFY H20 C2 H21 107.827 1.56 +QFY O1 C1 N6 121.672 1.50 +QFY O1 C1 C2 121.605 1.50 +QFY N6 C1 C2 116.724 2.00 +QFY C23 C24 N6 110.875 3.00 +QFY C23 C24 H22 109.465 1.50 +QFY C23 C24 H23 109.465 1.50 +QFY N6 C24 H22 109.159 1.50 +QFY N6 C24 H23 109.159 1.50 +QFY H22 C24 H23 107.969 1.50 +QFY C24 N6 C1 123.124 2.41 +QFY C24 N6 H24 118.948 2.54 +QFY C1 N6 H24 117.928 3.00 +QFY C24 C23 N3 112.498 3.00 +QFY C24 C23 H25 108.988 1.50 +QFY C24 C23 H26 108.988 1.50 +QFY N3 C23 H25 108.890 1.50 +QFY N3 C23 H26 108.890 1.50 +QFY H25 C23 H26 107.919 1.50 +QFY C17 N3 C23 111.430 1.50 +QFY C17 N3 C11 110.801 1.56 +QFY C23 N3 C11 111.430 1.50 +QFY C16 N4 C12 118.006 1.50 +QFY N4 C16 C15 123.561 1.50 +QFY N4 C16 H27 117.950 1.50 +QFY C15 C16 H27 118.489 1.50 +QFY C12 C13 C14 118.939 1.50 +QFY C12 C13 H28 120.404 1.50 +QFY C14 C13 H28 120.667 1.50 +QFY C22 N5 C18 118.006 1.50 +QFY N5 C18 C19 122.141 1.50 +QFY N5 C18 C17 116.424 1.74 +QFY C19 C18 C17 121.435 1.76 +QFY C21 C22 N5 123.561 1.50 +QFY C21 C22 H29 118.489 1.50 +QFY N5 C22 H29 117.950 1.50 +QFY C22 C21 C20 118.363 1.50 +QFY C22 C21 H30 120.751 1.50 +QFY C20 C21 H30 120.886 1.50 +QFY C21 C20 C19 118.981 1.50 +QFY C21 C20 H31 120.525 1.50 +QFY C19 C20 H31 120.494 1.50 +QFY C20 C19 C18 118.939 1.50 +QFY C20 C19 H32 120.667 1.50 +QFY C18 C19 H32 120.404 1.50 +QFY N5 FE1 N3 86.862 7.204 +QFY N5 FE1 N4 86.862 7.204 +QFY N3 FE1 N4 86.862 7.204 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QFY sp3_sp3_88 C6 C10 C8 C7 180.000 10.0 3 +QFY sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 +QFY sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 +QFY sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 +QFY sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 +QFY sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 +QFY sp3_sp3_79 C4 C5 C6 C10 180.000 10.0 3 +QFY sp3_sp3_70 C3 C4 C5 C6 180.000 10.0 3 +QFY sp3_sp3_61 C2 C3 C4 C5 180.000 10.0 3 +QFY sp3_sp3_52 C1 C2 C3 C4 180.000 10.0 3 +QFY sp2_sp3_26 O1 C1 C2 C3 120.000 20.0 6 +QFY sp2_sp2_45 C2 C1 N6 C24 180.000 5.0 2 +QFY sp2_sp2_48 O1 C1 N6 H24 180.000 5.0 2 +QFY sp2_sp3_20 C1 N6 C24 C23 120.000 20.0 6 +QFY sp3_sp3_25 N3 C23 C24 N6 180.000 10.0 3 +QFY const_sp2_sp2_9 C14 C15 C16 N4 0.000 0.0 1 +QFY const_12 H2 C15 C16 H27 0.000 0.0 1 +QFY const_49 C13 C14 C15 C16 0.000 0.0 1 +QFY const_52 H7 C14 C15 H2 0.000 0.0 1 +QFY sp3_sp3_40 C24 C23 N3 C17 180.000 10.0 3 +QFY const_13 C15 C16 N4 C12 0.000 0.0 1 +QFY const_43 C19 C18 N5 C22 0.000 0.0 1 +QFY const_25 C21 C22 N5 C18 0.000 0.0 1 +QFY const_39 N5 C18 C19 C20 0.000 0.0 1 +QFY const_42 C17 C18 C19 H32 0.000 0.0 1 +QFY const_27 C20 C21 C22 N5 0.000 0.0 1 +QFY const_30 H30 C21 C22 H29 0.000 0.0 1 +QFY sp3_sp3_35 C18 C17 N3 C23 -60.000 10.0 3 +QFY sp2_sp3_14 N5 C18 C17 N3 -90.000 20.0 6 +QFY const_31 C19 C20 C21 C22 0.000 0.0 1 +QFY const_34 H31 C20 C21 H30 0.000 0.0 1 +QFY const_35 C18 C19 C20 C21 0.000 0.0 1 +QFY const_38 H32 C19 C20 H31 0.000 0.0 1 +QFY sp3_sp3_47 C12 C11 N3 C17 -60.000 10.0 3 +QFY sp2_sp3_32 N4 C12 C11 N3 -90.000 20.0 6 +QFY const_15 C13 C12 N4 C16 0.000 0.0 1 +QFY const_17 N4 C12 C13 C14 0.000 0.0 1 +QFY const_20 C11 C12 C13 H28 0.000 0.0 1 +QFY const_21 C12 C13 C14 C15 0.000 0.0 1 +QFY const_24 H28 C13 C14 H7 0.000 0.0 1 +QFY sp2_sp2_5 N2 C9 N1 C8 0.000 5.0 1 +QFY sp2_sp2_8 O2 C9 N1 H8 0.000 5.0 1 +QFY sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 +QFY sp2_sp2_4 O2 C9 N2 H9 0.000 5.0 1 +QFY sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +QFY chir_1 C10 N2 C6 C8 positive +QFY chir_2 C8 N1 C7 C10 negative +QFY chir_3 C6 S1 C10 C5 positive +QFY chir_4 N3 C11 C17 C23 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QFY plan-1 C11 0.020 +QFY plan-1 C12 0.020 +QFY plan-1 C13 0.020 +QFY plan-1 C14 0.020 +QFY plan-1 C15 0.020 +QFY plan-1 C16 0.020 +QFY plan-1 H2 0.020 +QFY plan-1 H27 0.020 +QFY plan-1 H28 0.020 +QFY plan-1 H7 0.020 +QFY plan-1 N4 0.020 +QFY plan-2 C17 0.020 +QFY plan-2 C18 0.020 +QFY plan-2 C19 0.020 +QFY plan-2 C20 0.020 +QFY plan-2 C21 0.020 +QFY plan-2 C22 0.020 +QFY plan-2 H29 0.020 +QFY plan-2 H30 0.020 +QFY plan-2 H31 0.020 +QFY plan-2 H32 0.020 +QFY plan-2 N5 0.020 +QFY plan-3 C9 0.020 +QFY plan-3 N1 0.020 +QFY plan-3 N2 0.020 +QFY plan-3 O2 0.020 +QFY plan-4 C8 0.020 +QFY plan-4 C9 0.020 +QFY plan-4 H8 0.020 +QFY plan-4 N1 0.020 +QFY plan-5 C10 0.020 +QFY plan-5 C9 0.020 +QFY plan-5 H9 0.020 +QFY plan-5 N2 0.020 +QFY plan-6 C1 0.020 +QFY plan-6 C2 0.020 +QFY plan-6 N6 0.020 +QFY plan-6 O1 0.020 +QFY plan-7 C1 0.020 +QFY plan-7 C24 0.020 +QFY plan-7 H24 0.020 +QFY plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QFY ring-1 C10 NO +QFY ring-1 C8 NO +QFY ring-1 C7 NO +QFY ring-1 S1 NO +QFY ring-1 C6 NO +QFY ring-2 C10 NO +QFY ring-2 C9 NO +QFY ring-2 N1 NO +QFY ring-2 N2 NO +QFY ring-2 C8 NO +QFY ring-3 C15 YES +QFY ring-3 C12 YES +QFY ring-3 C14 YES +QFY ring-3 N4 YES +QFY ring-3 C16 YES +QFY ring-3 C13 YES +QFY ring-4 N5 YES +QFY ring-4 C18 YES +QFY ring-4 C22 YES +QFY ring-4 C21 YES +QFY ring-4 C20 YES +QFY ring-4 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QFY acedrg 289 "dictionary generator" +QFY acedrg_database 12 "data source" +QFY rdkit 2019.09.1 "Chemoinformatics tool" +QFY servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +QFY servalcat 0.4.62 'optimization tool' diff --git a/q/QG1.cif b/q/QG1.cif new file mode 100644 index 0000000000..84d7281bf6 --- /dev/null +++ b/q/QG1.cif @@ -0,0 +1,534 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QG1 QG1 . NON-POLYMER 65 33 . + +data_comp_QG1 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QG1 FE1 FE1 FE FE 0.00 24.147 26.414 -15.147 +QG1 C10 C10 C CH1 0 17.710 29.874 -11.603 +QG1 C15 C15 C CR16 0 28.340 25.864 -15.422 +QG1 C17 C17 C CH2 0 24.021 26.927 -12.445 +QG1 C11 C11 C CH2 0 25.103 24.763 -12.929 +QG1 C12 C12 C CR6 0 26.290 25.147 -13.778 +QG1 C14 C14 C CR16 0 28.615 25.558 -14.111 +QG1 O2 O2 O O 0 14.769 31.218 -10.183 +QG1 C9 C9 C CR5 0 15.921 30.849 -10.456 +QG1 N1 N1 N NH1 0 17.032 31.141 -9.756 +QG1 N2 N2 N NH1 0 16.282 30.093 -11.510 +QG1 C8 C8 C CH1 0 18.222 30.508 -10.283 +QG1 C7 C7 C CH2 0 18.775 29.410 -9.373 +QG1 S1 S1 S S2 0 18.022 27.874 -9.901 +QG1 C6 C6 C CH1 0 18.183 28.378 -11.642 +QG1 C5 C5 C CH2 0 17.477 27.421 -12.609 +QG1 C4 C4 C CH2 0 18.135 26.054 -12.834 +QG1 C3 C3 C CH2 0 17.533 25.236 -13.991 +QG1 C2 C2 C CH2 0 18.199 23.899 -14.311 +QG1 C1 C1 C C 0 19.588 24.051 -14.893 +QG1 C24 C24 C CH2 0 21.967 24.518 -14.276 +QG1 O1 O1 O O 0 19.740 24.334 -16.090 +QG1 N6 N6 N NH1 0 20.629 23.953 -14.045 +QG1 C23 C23 C CH2 0 22.633 24.949 -12.974 +QG1 N3 N3 N N30 0 23.930 25.638 -13.176 +QG1 N4 N4 N NRD6 0 26.015 25.447 -15.056 +QG1 C16 C16 C CR16 0 27.038 25.796 -15.850 +QG1 C13 C13 C CR16 0 27.579 25.194 -13.272 +QG1 N5 N5 N NRD6 0 23.633 28.393 -14.331 +QG1 C18 C18 C CR6 0 23.253 28.058 -13.089 +QG1 C22 C22 C CR16 0 22.977 29.392 -14.939 +QG1 C21 C21 C CR16 0 21.945 30.084 -14.359 +QG1 C20 C20 C CR16 0 21.559 29.738 -13.087 +QG1 C19 C19 C CR16 0 22.218 28.711 -12.438 +QG1 H1 H1 H H 0 18.071 30.365 -12.380 +QG1 H2 H2 H H 0 29.029 26.114 -16.015 +QG1 H3 H3 H H 0 23.708 26.806 -11.507 +QG1 H4 H4 H H 0 24.971 27.207 -12.370 +QG1 H5 H5 H H 0 24.874 23.818 -13.132 +QG1 H6 H6 H H 0 25.357 24.797 -11.967 +QG1 H7 H7 H H 0 29.501 25.595 -13.787 +QG1 H8 H8 H H 0 17.016 31.644 -9.056 +QG1 H9 H9 H H 0 15.698 29.799 -12.074 +QG1 H10 H10 H H 0 18.914 31.186 -10.468 +QG1 H11 H11 H H 0 19.760 29.358 -9.456 +QG1 H12 H12 H H 0 18.548 29.599 -8.428 +QG1 H13 H13 H H 0 19.157 28.375 -11.871 +QG1 H14 H14 H H 0 16.567 27.270 -12.278 +QG1 H15 H15 H H 0 17.398 27.871 -13.478 +QG1 H16 H16 H H 0 19.093 26.186 -13.012 +QG1 H17 H17 H H 0 18.062 25.527 -12.009 +QG1 H18 H18 H H 0 16.588 25.068 -13.783 +QG1 H19 H19 H H 0 17.553 25.791 -14.802 +QG1 H20 H20 H H 0 18.243 23.358 -13.494 +QG1 H21 H21 H H 0 17.639 23.416 -14.956 +QG1 H22 H22 H H 0 22.526 23.851 -14.723 +QG1 H23 H23 H H 0 21.889 25.293 -14.869 +QG1 H24 H24 H H 0 20.485 23.577 -13.264 +QG1 H25 H25 H H 0 22.011 25.543 -12.499 +QG1 H26 H26 H H 0 22.759 24.155 -12.409 +QG1 H27 H27 H H 0 26.848 26.006 -16.750 +QG1 H28 H28 H H 0 27.743 24.983 -12.380 +QG1 H29 H29 H H 0 23.243 29.629 -15.813 +QG1 H30 H30 H H 0 21.510 30.780 -14.823 +QG1 H31 H31 H H 0 20.851 30.195 -12.661 +QG1 H32 H32 H H 0 21.973 28.461 -11.575 + +loop_ 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C(CCHH)(CNO)(H)2 +QG1 C1 C(CCHH)(NCH)(O) +QG1 C24 C(CHHN)(NCH)(H)2 +QG1 O1 O(CCN) +QG1 N6 N(CCHH)(CCO)(H) +QG1 C23 C(CHHN)(NCC)(H)2 +QG1 N3 N(CC[6a]HH)2(CCHH) +QG1 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QG1 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QG1 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QG1 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QG1 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QG1 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QG1 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QG1 C20 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QG1 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QG1 H1 H(C[5,5]C[5,5]C[5]N[5]) +QG1 H2 H(C[6a]C[6a]2) +QG1 H3 H(CC[6a]HN) +QG1 H4 H(CC[6a]HN) +QG1 H5 H(CC[6a]HN) +QG1 H6 H(CC[6a]HN) +QG1 H7 H(C[6a]C[6a]2) +QG1 H8 H(N[5]C[5,5]C[5]) +QG1 H9 H(N[5]C[5,5]C[5]) +QG1 H10 H(C[5,5]C[5,5]C[5]N[5]) +QG1 H11 H(C[5]C[5,5]S[5]H) +QG1 H12 H(C[5]C[5,5]S[5]H) +QG1 H13 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SINGLE n 1.556 0.0200 1.556 0.0200 +QG1 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +QG1 C10 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +QG1 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +QG1 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +QG1 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +QG1 O2 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +QG1 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +QG1 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +QG1 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +QG1 C10 H1 SINGLE n 1.092 0.0100 0.987 0.0184 +QG1 C15 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +QG1 C17 H3 SINGLE n 1.092 0.0100 0.991 0.0200 +QG1 C17 H4 SINGLE n 1.092 0.0100 0.991 0.0200 +QG1 C11 H5 SINGLE n 1.092 0.0100 0.991 0.0200 +QG1 C11 H6 SINGLE n 1.092 0.0100 0.991 0.0200 +QG1 C14 H7 SINGLE n 1.085 0.0150 0.944 0.0160 +QG1 N1 H8 SINGLE n 1.013 0.0120 0.863 0.0172 +QG1 N2 H9 SINGLE n 1.013 0.0120 0.863 0.0172 +QG1 C8 H10 SINGLE n 1.092 0.0100 0.987 0.0184 +QG1 C7 H11 SINGLE n 1.092 0.0100 0.990 0.0100 +QG1 C7 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +QG1 C6 H13 SINGLE n 1.092 0.0100 1.000 0.0100 +QG1 C5 H14 SINGLE n 1.092 0.0100 0.980 0.0163 +QG1 C5 H15 SINGLE n 1.092 0.0100 0.980 0.0163 +QG1 C4 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +QG1 C4 H17 SINGLE n 1.092 0.0100 0.982 0.0163 +QG1 C3 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +QG1 C3 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +QG1 C2 H20 SINGLE n 1.092 0.0100 0.981 0.0172 +QG1 C2 H21 SINGLE n 1.092 0.0100 0.981 0.0172 +QG1 C24 H22 SINGLE n 1.092 0.0100 0.979 0.0175 +QG1 C24 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +QG1 N6 H24 SINGLE n 1.013 0.0120 0.874 0.0200 +QG1 C23 H25 SINGLE n 1.092 0.0100 0.981 0.0155 +QG1 C23 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +QG1 C16 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +QG1 C13 H28 SINGLE n 1.085 0.0150 0.931 0.0200 +QG1 C22 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +QG1 C21 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +QG1 C20 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +QG1 C19 H32 SINGLE n 1.085 0.0150 0.931 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QG1 C6 C10 N2 114.000 3.00 +QG1 C6 C10 C8 108.461 1.50 +QG1 C6 C10 H1 110.742 1.50 +QG1 N2 C10 C8 102.833 1.50 +QG1 N2 C10 H1 110.185 1.50 +QG1 C8 C10 H1 110.728 1.50 +QG1 C16 C15 C14 118.363 1.50 +QG1 C16 C15 H2 120.751 1.50 +QG1 C14 C15 H2 120.886 1.50 +QG1 C18 C17 N3 112.308 3.00 +QG1 C18 C17 H3 108.979 1.50 +QG1 C18 C17 H4 108.979 1.50 +QG1 N3 C17 H3 109.248 1.50 +QG1 N3 C17 H4 109.248 1.50 +QG1 H3 C17 H4 107.825 3.00 +QG1 N3 C11 C12 112.308 3.00 +QG1 N3 C11 H5 109.248 1.50 +QG1 N3 C11 H6 109.248 1.50 +QG1 C12 C11 H5 108.979 1.50 +QG1 C12 C11 H6 108.979 1.50 +QG1 H5 C11 H6 107.825 3.00 +QG1 N4 C12 C11 116.424 1.74 +QG1 N4 C12 C13 122.141 1.50 +QG1 C11 C12 C13 121.435 1.76 +QG1 C15 C14 C13 118.981 1.50 +QG1 C15 C14 H7 120.525 1.50 +QG1 C13 C14 H7 120.494 1.50 +QG1 N2 C9 O2 125.896 1.55 +QG1 N2 C9 N1 108.208 1.50 +QG1 O2 C9 N1 125.896 1.55 +QG1 C9 N1 C8 113.758 1.58 +QG1 C9 N1 H8 121.984 3.00 +QG1 C8 N1 H8 124.258 3.00 +QG1 C10 N2 C9 113.758 1.58 +QG1 C10 N2 H9 124.258 3.00 +QG1 C9 N2 H9 121.984 3.00 +QG1 C10 C8 C7 108.476 3.00 +QG1 C10 C8 N1 102.833 1.50 +QG1 C10 C8 H10 110.728 1.50 +QG1 C7 C8 N1 114.000 3.00 +QG1 C7 C8 H10 110.608 1.50 +QG1 N1 C8 H10 110.185 1.50 +QG1 S1 C7 C8 106.405 3.00 +QG1 S1 C7 H11 110.460 1.50 +QG1 S1 C7 H12 110.460 1.50 +QG1 C8 C7 H11 110.391 1.50 +QG1 C8 C7 H12 110.391 1.50 +QG1 H11 C7 H12 108.555 1.50 +QG1 C6 S1 C7 89.912 3.00 +QG1 C5 C6 C10 115.638 3.00 +QG1 C5 C6 S1 112.468 3.00 +QG1 C5 C6 H13 107.958 1.50 +QG1 C10 C6 S1 104.439 3.00 +QG1 C10 C6 H13 108.008 1.50 +QG1 S1 C6 H13 107.905 1.50 +QG1 C4 C5 C6 114.367 3.00 +QG1 C4 C5 H14 108.645 1.50 +QG1 C4 C5 H15 108.645 1.50 +QG1 C6 C5 H14 108.636 1.50 +QG1 C6 C5 H15 108.636 1.50 +QG1 H14 C5 H15 107.591 1.50 +QG1 C3 C4 C5 112.579 3.00 +QG1 C3 C4 H16 108.661 1.50 +QG1 C3 C4 H17 108.661 1.50 +QG1 C5 C4 H16 109.093 1.50 +QG1 C5 C4 H17 109.093 1.50 +QG1 H16 C4 H17 107.572 1.94 +QG1 C2 C3 C4 113.986 3.00 +QG1 C2 C3 H18 108.843 1.50 +QG1 C2 C3 H19 108.843 1.50 +QG1 C4 C3 H18 108.606 1.80 +QG1 C4 C3 H19 108.606 1.80 +QG1 H18 C3 H19 107.566 1.82 +QG1 C1 C2 C3 112.779 1.69 +QG1 C1 C2 H20 108.933 1.50 +QG1 C1 C2 H21 108.933 1.50 +QG1 C3 C2 H20 108.951 1.50 +QG1 C3 C2 H21 108.951 1.50 +QG1 H20 C2 H21 107.827 1.56 +QG1 O1 C1 N6 121.672 1.50 +QG1 O1 C1 C2 121.605 1.50 +QG1 N6 C1 C2 116.724 2.00 +QG1 C23 C24 N6 110.875 3.00 +QG1 C23 C24 H22 109.465 1.50 +QG1 C23 C24 H23 109.465 1.50 +QG1 N6 C24 H22 109.159 1.50 +QG1 N6 C24 H23 109.159 1.50 +QG1 H22 C24 H23 107.969 1.50 +QG1 C24 N6 C1 123.124 2.41 +QG1 C24 N6 H24 118.948 2.54 +QG1 C1 N6 H24 117.928 3.00 +QG1 N3 C23 C24 112.498 3.00 +QG1 N3 C23 H25 108.890 1.50 +QG1 N3 C23 H26 108.890 1.50 +QG1 C24 C23 H25 108.988 1.50 +QG1 C24 C23 H26 108.988 1.50 +QG1 H25 C23 H26 107.919 1.50 +QG1 C17 N3 C23 111.430 1.50 +QG1 C17 N3 C11 110.801 1.56 +QG1 C23 N3 C11 111.430 1.50 +QG1 C16 N4 C12 118.006 1.50 +QG1 N4 C16 C15 123.561 1.50 +QG1 N4 C16 H27 117.950 1.50 +QG1 C15 C16 H27 118.489 1.50 +QG1 C12 C13 C14 118.939 1.50 +QG1 C12 C13 H28 120.404 1.50 +QG1 C14 C13 H28 120.667 1.50 +QG1 C22 N5 C18 118.006 1.50 +QG1 N5 C18 C19 122.141 1.50 +QG1 N5 C18 C17 116.424 1.74 +QG1 C19 C18 C17 121.435 1.76 +QG1 C21 C22 N5 123.561 1.50 +QG1 C21 C22 H29 118.489 1.50 +QG1 N5 C22 H29 117.950 1.50 +QG1 C22 C21 C20 118.363 1.50 +QG1 C22 C21 H30 120.751 1.50 +QG1 C20 C21 H30 120.886 1.50 +QG1 C21 C20 C19 118.981 1.50 +QG1 C21 C20 H31 120.525 1.50 +QG1 C19 C20 H31 120.494 1.50 +QG1 C20 C19 C18 118.939 1.50 +QG1 C20 C19 H32 120.667 1.50 +QG1 C18 C19 H32 120.404 1.50 +QG1 N3 FE1 N4 78.446 3.129 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QG1 sp3_sp3_88 C6 C10 C8 C7 180.000 10.0 3 +QG1 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 +QG1 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 +QG1 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 +QG1 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 +QG1 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 +QG1 sp3_sp3_79 C4 C5 C6 C10 180.000 10.0 3 +QG1 sp3_sp3_70 C3 C4 C5 C6 180.000 10.0 3 +QG1 sp3_sp3_61 C2 C3 C4 C5 180.000 10.0 3 +QG1 sp3_sp3_52 C1 C2 C3 C4 180.000 10.0 3 +QG1 sp2_sp3_26 O1 C1 C2 C3 120.000 20.0 6 +QG1 sp2_sp2_45 C2 C1 N6 C24 180.000 5.0 2 +QG1 sp2_sp2_48 O1 C1 N6 H24 180.000 5.0 2 +QG1 sp2_sp3_20 C1 N6 C24 C23 120.000 20.0 6 +QG1 sp3_sp3_43 N3 C23 C24 N6 180.000 10.0 3 +QG1 const_sp2_sp2_9 C14 C15 C16 N4 0.000 0.0 1 +QG1 const_12 H2 C15 C16 H27 0.000 0.0 1 +QG1 const_49 C13 C14 C15 C16 0.000 0.0 1 +QG1 const_52 H7 C14 C15 H2 0.000 0.0 1 +QG1 sp3_sp3_31 C24 C23 N3 C17 180.000 10.0 3 +QG1 const_13 C15 C16 N4 C12 0.000 0.0 1 +QG1 const_43 C19 C18 N5 C22 0.000 0.0 1 +QG1 const_25 C21 C22 N5 C18 0.000 0.0 1 +QG1 const_39 N5 C18 C19 C20 0.000 0.0 1 +QG1 const_42 C17 C18 C19 H32 0.000 0.0 1 +QG1 const_27 C20 C21 C22 N5 0.000 0.0 1 +QG1 const_30 H30 C21 C22 H29 0.000 0.0 1 +QG1 sp3_sp3_26 C18 C17 N3 C23 -60.000 10.0 3 +QG1 sp2_sp3_14 N5 C18 C17 N3 -90.000 20.0 6 +QG1 const_31 C19 C20 C21 C22 0.000 0.0 1 +QG1 const_34 H31 C20 C21 H30 0.000 0.0 1 +QG1 const_35 C18 C19 C20 C21 0.000 0.0 1 +QG1 const_38 H32 C19 C20 H31 0.000 0.0 1 +QG1 sp3_sp3_38 C12 C11 N3 C17 -60.000 10.0 3 +QG1 sp2_sp3_32 N4 C12 C11 N3 -90.000 20.0 6 +QG1 const_15 C13 C12 N4 C16 0.000 0.0 1 +QG1 const_17 N4 C12 C13 C14 0.000 0.0 1 +QG1 const_20 C11 C12 C13 H28 0.000 0.0 1 +QG1 const_21 C12 C13 C14 C15 0.000 0.0 1 +QG1 const_24 H28 C13 C14 H7 0.000 0.0 1 +QG1 sp2_sp2_5 N2 C9 N1 C8 0.000 5.0 1 +QG1 sp2_sp2_8 O2 C9 N1 H8 0.000 5.0 1 +QG1 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 +QG1 sp2_sp2_4 O2 C9 N2 H9 0.000 5.0 1 +QG1 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +QG1 chir_1 C10 N2 C6 C8 positive +QG1 chir_2 C8 N1 C7 C10 negative +QG1 chir_3 C6 S1 C10 C5 positive +QG1 chir_4 N3 C11 C17 C23 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QG1 plan-1 C11 0.020 +QG1 plan-1 C12 0.020 +QG1 plan-1 C13 0.020 +QG1 plan-1 C14 0.020 +QG1 plan-1 C15 0.020 +QG1 plan-1 C16 0.020 +QG1 plan-1 H2 0.020 +QG1 plan-1 H27 0.020 +QG1 plan-1 H28 0.020 +QG1 plan-1 H7 0.020 +QG1 plan-1 N4 0.020 +QG1 plan-2 C17 0.020 +QG1 plan-2 C18 0.020 +QG1 plan-2 C19 0.020 +QG1 plan-2 C20 0.020 +QG1 plan-2 C21 0.020 +QG1 plan-2 C22 0.020 +QG1 plan-2 H29 0.020 +QG1 plan-2 H30 0.020 +QG1 plan-2 H31 0.020 +QG1 plan-2 H32 0.020 +QG1 plan-2 N5 0.020 +QG1 plan-3 C9 0.020 +QG1 plan-3 N1 0.020 +QG1 plan-3 N2 0.020 +QG1 plan-3 O2 0.020 +QG1 plan-4 C8 0.020 +QG1 plan-4 C9 0.020 +QG1 plan-4 H8 0.020 +QG1 plan-4 N1 0.020 +QG1 plan-5 C10 0.020 +QG1 plan-5 C9 0.020 +QG1 plan-5 H9 0.020 +QG1 plan-5 N2 0.020 +QG1 plan-6 C1 0.020 +QG1 plan-6 C2 0.020 +QG1 plan-6 N6 0.020 +QG1 plan-6 O1 0.020 +QG1 plan-7 C1 0.020 +QG1 plan-7 C24 0.020 +QG1 plan-7 H24 0.020 +QG1 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QG1 ring-1 C10 NO +QG1 ring-1 C8 NO +QG1 ring-1 C7 NO +QG1 ring-1 S1 NO +QG1 ring-1 C6 NO +QG1 ring-2 C10 NO +QG1 ring-2 C9 NO +QG1 ring-2 N1 NO +QG1 ring-2 N2 NO +QG1 ring-2 C8 NO +QG1 ring-3 C15 YES +QG1 ring-3 C12 YES +QG1 ring-3 C14 YES +QG1 ring-3 N4 YES +QG1 ring-3 C16 YES +QG1 ring-3 C13 YES +QG1 ring-4 N5 YES +QG1 ring-4 C18 YES +QG1 ring-4 C22 YES +QG1 ring-4 C21 YES +QG1 ring-4 C20 YES +QG1 ring-4 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QG1 acedrg 290 "dictionary generator" +QG1 acedrg_database 12 "data source" +QG1 rdkit 2019.09.1 "Chemoinformatics tool" +QG1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +QG1 servalcat 0.4.62 'optimization tool' diff --git a/q/QG4.cif b/q/QG4.cif new file mode 100644 index 0000000000..76ac7aba56 --- /dev/null +++ b/q/QG4.cif @@ -0,0 +1,556 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QG4 QG4 . NON-POLYMER 69 36 . + +data_comp_QG4 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QG4 FE1 FE1 FE FE 1.00 24.603 26.033 -15.936 +QG4 O2 O2 O O 0 14.635 29.819 -8.364 +QG4 C9 C9 C CR5 0 15.816 29.579 -8.654 +QG4 N1 N1 N NH1 0 16.864 29.629 -7.811 +QG4 N2 N2 N NH1 0 16.279 29.232 -9.869 +QG4 C10 C10 C CH1 0 17.717 29.075 -9.919 +QG4 C8 C8 C CH1 0 18.111 29.232 -8.426 +QG4 C7 C7 C CH2 0 18.645 27.900 -7.897 +QG4 S1 S1 S S2 0 17.993 26.623 -8.967 +QG4 C6 C6 C CH1 0 18.250 27.685 -10.422 +QG4 C5 C5 C CH2 0 17.646 27.097 -11.701 +QG4 C4 C4 C CH2 0 18.347 25.872 -12.304 +QG4 C3 C3 C CH2 0 17.675 25.310 -13.567 +QG4 C2 C2 C CH2 0 18.322 24.079 -14.201 +QG4 C1 C1 C C 0 19.567 24.404 -14.999 +QG4 C24 C24 C CH2 0 22.055 24.663 -14.845 +QG4 O1 O1 O O 0 19.474 24.983 -16.094 +QG4 N6 N6 N NH1 0 20.760 24.100 -14.453 +QG4 C23 C23 C CH2 0 22.364 25.877 -13.980 +QG4 N3 N3 N N30 0 23.737 26.413 -14.149 +QG4 C11 C11 C CH2 0 24.718 25.815 -13.205 +QG4 C17 C17 C CH2 0 23.776 27.898 -14.155 +QG4 N4 N4 N NRD6 0 26.101 25.148 -15.080 +QG4 C16 C16 C CR16 0 27.294 24.899 -15.640 +QG4 C15 C15 C CR16 0 28.486 25.027 -14.972 +QG4 C14 C14 C CR16 0 28.460 25.433 -13.660 +QG4 C13 C13 C CR16 0 27.243 25.697 -13.060 +QG4 C12 C12 C CR6 0 26.081 25.549 -13.800 +QG4 N5 N5 N NRD6 0 25.454 27.849 -15.898 +QG4 C18 C18 C CR6 0 24.979 28.509 -14.831 +QG4 C22 C22 C CR16 0 26.517 28.367 -16.530 +QG4 C21 C21 C CR16 0 27.138 29.529 -16.142 +QG4 C20 C20 C CR16 0 26.645 30.201 -15.049 +QG4 C19 C19 C CR16 0 25.549 29.689 -14.383 +QG4 N7 N7 N NSP -1 23.465 26.812 -17.300 +QG4 N8 N8 N NSP 1 22.866 27.242 -18.154 +QG4 N9 N9 N NH1 0 22.220 27.701 -19.117 +QG4 H1 H1 H H 0 16.779 29.862 -6.985 +QG4 H2 H2 H H 0 15.748 29.140 -10.544 +QG4 H3 H3 H H 0 18.112 29.804 -10.455 +QG4 H4 H4 H H 0 18.786 29.944 -8.317 +QG4 H5 H5 H H 0 19.635 27.894 -7.916 +QG4 H6 H6 H H 0 18.347 27.755 -6.964 +QG4 H7 H7 H H 0 19.236 27.774 -10.566 +QG4 H8 H8 H H 0 16.715 26.854 -11.511 +QG4 H9 H9 H H 0 17.627 27.802 -12.382 +QG4 H10 H10 H H 0 19.274 26.113 -12.525 +QG4 H11 H11 H H 0 18.384 25.160 -11.628 +QG4 H12 H12 H H 0 16.744 25.088 -13.345 +QG4 H13 H13 H H 0 17.646 26.025 -14.241 +QG4 H14 H14 H H 0 18.544 23.432 -13.496 +QG4 H15 H15 H H 0 17.670 23.653 -14.797 +QG4 H16 H16 H H 0 22.752 23.986 -14.728 +QG4 H17 H17 H H 0 22.036 24.922 -15.788 +QG4 H18 H18 H H 0 20.777 23.569 -13.756 +QG4 H19 H19 H H 0 22.218 25.636 -13.038 +QG4 H20 H20 H H 0 21.706 26.571 -14.201 +QG4 H21 H21 H H 0 24.371 24.953 -12.853 +QG4 H22 H22 H H 0 24.821 26.396 -12.405 +QG4 H23 H23 H H 0 22.969 28.254 -14.611 +QG4 H24 H24 H H 0 23.716 28.239 -13.222 +QG4 H25 H25 H H 0 27.310 24.620 -16.541 +QG4 H26 H26 H H 0 29.303 24.841 -15.405 +QG4 H27 H27 H H 0 29.263 25.531 -13.174 +QG4 H28 H28 H H 0 27.203 25.974 -12.172 +QG4 H29 H29 H H 0 26.855 27.905 -17.279 +QG4 H30 H30 H H 0 27.885 29.856 -16.614 +QG4 H31 H31 H H 0 27.050 31.002 -14.758 +QG4 H32 H32 H H 0 25.199 30.128 -13.640 +QG4 H33 H33 H H 0 21.481 27.145 -19.250 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QG4 O2 O(C[5]N[5]2) +QG4 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +QG4 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +QG4 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +QG4 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +QG4 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +QG4 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +QG4 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +QG4 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +QG4 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +QG4 C4 C(CC[5]HH)(CCHH)(H)2 +QG4 C3 C(CCHH)2(H)2 +QG4 C2 C(CCHH)(CNO)(H)2 +QG4 C1 C(CCHH)(NCH)(O) +QG4 C24 C(CHHN)(NCH)(H)2 +QG4 O1 O(CCN) +QG4 N6 N(CCHH)(CCO)(H) +QG4 C23 C(CHHN)(NCC)(H)2 +QG4 N3 N(CC[6a]HH)2(CCHH) +QG4 C11 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QG4 C17 C(C[6a]C[6a]N[6a])(NCC)(H)2 +QG4 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QG4 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QG4 C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QG4 C14 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QG4 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QG4 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QG4 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +QG4 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|C<3>,2|H<1>} +QG4 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +QG4 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +QG4 C20 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +QG4 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +QG4 N7 N(NN) +QG4 N8 N(NH)(N) +QG4 N9 N(NN)(H) +QG4 H1 H(N[5]C[5,5]C[5]) +QG4 H2 H(N[5]C[5,5]C[5]) +QG4 H3 H(C[5,5]C[5,5]C[5]N[5]) +QG4 H4 H(C[5,5]C[5,5]C[5]N[5]) +QG4 H5 H(C[5]C[5,5]S[5]H) +QG4 H6 H(C[5]C[5,5]S[5]H) +QG4 H7 H(C[5]C[5,5]S[5]C) +QG4 H8 H(CC[5]CH) +QG4 H9 H(CC[5]CH) +QG4 H10 H(CCCH) +QG4 H11 H(CCCH) +QG4 H12 H(CCCH) +QG4 H13 H(CCCH) +QG4 H14 H(CCCH) +QG4 H15 H(CCCH) +QG4 H16 H(CCHN) +QG4 H17 H(CCHN) +QG4 H18 H(NCC) +QG4 H19 H(CCHN) +QG4 H20 H(CCHN) +QG4 H21 H(CC[6a]HN) +QG4 H22 H(CC[6a]HN) +QG4 H23 H(CC[6a]HN) +QG4 H24 H(CC[6a]HN) +QG4 H25 H(C[6a]C[6a]N[6a]) +QG4 H26 H(C[6a]C[6a]2) +QG4 H27 H(C[6a]C[6a]2) +QG4 H28 H(C[6a]C[6a]2) +QG4 H29 H(C[6a]C[6a]N[6a]) +QG4 H30 H(C[6a]C[6a]2) +QG4 H31 H(C[6a]C[6a]2) +QG4 H32 H(C[6a]C[6a]2) +QG4 H33 H(NN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QG4 N7 FE1 SING n 1.94 0.01 1.94 0.01 +QG4 FE1 N5 SING n 1.99 0.05 1.99 0.05 +QG4 FE1 N3 SING n 1.99 0.05 1.99 0.05 +QG4 FE1 N4 SING n 1.94 0.01 1.94 0.01 +QG4 N8 N9 DOUBLE n 1.247 0.0200 1.247 0.0200 +QG4 N7 N8 DOUBLE n 1.130 0.0197 1.130 0.0197 +QG4 C22 C21 SINGLE y 1.373 0.0197 1.373 0.0197 +QG4 N5 C22 DOUBLE y 1.342 0.0111 1.342 0.0111 +QG4 C21 C20 DOUBLE y 1.373 0.0137 1.373 0.0137 +QG4 N5 C18 SINGLE y 1.342 0.0100 1.342 0.0100 +QG4 C20 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +QG4 C18 C19 DOUBLE y 1.385 0.0104 1.385 0.0104 +QG4 C17 C18 SINGLE n 1.508 0.0100 1.508 0.0100 +QG4 C24 C23 SINGLE n 1.519 0.0138 1.519 0.0138 +QG4 C24 N6 SINGLE n 1.457 0.0174 1.457 0.0174 +QG4 C1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +QG4 N4 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +QG4 N4 C12 SINGLE y 1.342 0.0100 1.342 0.0100 +QG4 N3 C17 SINGLE n 1.469 0.0100 1.469 0.0100 +QG4 C16 C15 SINGLE y 1.373 0.0197 1.373 0.0197 +QG4 C23 N3 SINGLE n 1.467 0.0100 1.467 0.0100 +QG4 N3 C11 SINGLE n 1.469 0.0100 1.469 0.0100 +QG4 C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +QG4 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +QG4 C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +QG4 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +QG4 C13 C12 DOUBLE y 1.385 0.0104 1.385 0.0104 +QG4 C15 C14 DOUBLE y 1.373 0.0137 1.373 0.0137 +QG4 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +QG4 C14 C13 SINGLE y 1.381 0.0133 1.381 0.0133 +QG4 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +QG4 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +QG4 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +QG4 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +QG4 N2 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +QG4 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +QG4 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +QG4 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +QG4 O2 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +QG4 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +QG4 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +QG4 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +QG4 N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +QG4 N2 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +QG4 C10 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +QG4 C8 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +QG4 C7 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +QG4 C7 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +QG4 C6 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +QG4 C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +QG4 C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +QG4 C4 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +QG4 C4 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +QG4 C3 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +QG4 C3 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +QG4 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +QG4 C2 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +QG4 C24 H16 SINGLE n 1.092 0.0100 0.979 0.0175 +QG4 C24 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +QG4 N6 H18 SINGLE n 1.013 0.0120 0.874 0.0200 +QG4 C23 H19 SINGLE n 1.092 0.0100 0.981 0.0155 +QG4 C23 H20 SINGLE n 1.092 0.0100 0.981 0.0155 +QG4 C11 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +QG4 C11 H22 SINGLE n 1.092 0.0100 0.991 0.0200 +QG4 C17 H23 SINGLE n 1.092 0.0100 0.991 0.0200 +QG4 C17 H24 SINGLE n 1.092 0.0100 0.991 0.0200 +QG4 C16 H25 SINGLE n 1.085 0.0150 0.943 0.0157 +QG4 C15 H26 SINGLE n 1.085 0.0150 0.943 0.0187 +QG4 C14 H27 SINGLE n 1.085 0.0150 0.944 0.0160 +QG4 C13 H28 SINGLE n 1.085 0.0150 0.931 0.0200 +QG4 C22 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +QG4 C21 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +QG4 C20 H31 SINGLE n 1.085 0.0150 0.944 0.0160 +QG4 C19 H32 SINGLE n 1.085 0.0150 0.931 0.0200 +QG4 N9 H33 SINGLE n 1.013 0.0120 0.934 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QG4 FE1 N7 N8 180.00 5.0 +QG4 N2 C9 O2 125.896 1.55 +QG4 N2 C9 N1 108.208 1.50 +QG4 O2 C9 N1 125.896 1.55 +QG4 C9 N1 C8 113.758 1.58 +QG4 C9 N1 H1 121.984 3.00 +QG4 C8 N1 H1 124.258 3.00 +QG4 C10 N2 C9 113.758 1.58 +QG4 C10 N2 H2 124.258 3.00 +QG4 C9 N2 H2 121.984 3.00 +QG4 C6 C10 N2 114.000 3.00 +QG4 C6 C10 C8 108.461 1.50 +QG4 C6 C10 H3 110.742 1.50 +QG4 N2 C10 C8 102.833 1.50 +QG4 N2 C10 H3 110.185 1.50 +QG4 C8 C10 H3 110.728 1.50 +QG4 C10 C8 C7 108.476 3.00 +QG4 C10 C8 N1 102.833 1.50 +QG4 C10 C8 H4 110.728 1.50 +QG4 C7 C8 N1 114.000 3.00 +QG4 C7 C8 H4 110.608 1.50 +QG4 N1 C8 H4 110.185 1.50 +QG4 S1 C7 C8 106.405 3.00 +QG4 S1 C7 H5 110.460 1.50 +QG4 S1 C7 H6 110.460 1.50 +QG4 C8 C7 H5 110.391 1.50 +QG4 C8 C7 H6 110.391 1.50 +QG4 H5 C7 H6 108.555 1.50 +QG4 C6 S1 C7 89.912 3.00 +QG4 C5 C6 C10 115.638 3.00 +QG4 C5 C6 S1 112.468 3.00 +QG4 C5 C6 H7 107.958 1.50 +QG4 C10 C6 S1 104.439 3.00 +QG4 C10 C6 H7 108.008 1.50 +QG4 S1 C6 H7 107.905 1.50 +QG4 C4 C5 C6 114.367 3.00 +QG4 C4 C5 H8 108.645 1.50 +QG4 C4 C5 H9 108.645 1.50 +QG4 C6 C5 H8 108.636 1.50 +QG4 C6 C5 H9 108.636 1.50 +QG4 H8 C5 H9 107.591 1.50 +QG4 C3 C4 C5 112.579 3.00 +QG4 C3 C4 H10 108.661 1.50 +QG4 C3 C4 H11 108.661 1.50 +QG4 C5 C4 H10 109.093 1.50 +QG4 C5 C4 H11 109.093 1.50 +QG4 H10 C4 H11 107.572 1.94 +QG4 C2 C3 C4 113.986 3.00 +QG4 C2 C3 H12 108.843 1.50 +QG4 C2 C3 H13 108.843 1.50 +QG4 C4 C3 H12 108.606 1.80 +QG4 C4 C3 H13 108.606 1.80 +QG4 H12 C3 H13 107.566 1.82 +QG4 C1 C2 C3 112.779 1.69 +QG4 C1 C2 H14 108.933 1.50 +QG4 C1 C2 H15 108.933 1.50 +QG4 C3 C2 H14 108.951 1.50 +QG4 C3 C2 H15 108.951 1.50 +QG4 H14 C2 H15 107.827 1.56 +QG4 O1 C1 N6 121.672 1.50 +QG4 O1 C1 C2 121.605 1.50 +QG4 N6 C1 C2 116.724 2.00 +QG4 C23 C24 N6 110.875 3.00 +QG4 C23 C24 H16 109.465 1.50 +QG4 C23 C24 H17 109.465 1.50 +QG4 N6 C24 H16 109.159 1.50 +QG4 N6 C24 H17 109.159 1.50 +QG4 H16 C24 H17 107.969 1.50 +QG4 C24 N6 C1 123.124 2.41 +QG4 C24 N6 H18 118.948 2.54 +QG4 C1 N6 H18 117.928 3.00 +QG4 C24 C23 N3 112.498 3.00 +QG4 C24 C23 H19 108.988 1.50 +QG4 C24 C23 H20 108.988 1.50 +QG4 N3 C23 H19 108.890 1.50 +QG4 N3 C23 H20 108.890 1.50 +QG4 H19 C23 H20 107.919 1.50 +QG4 C17 N3 C23 111.430 1.50 +QG4 C17 N3 C11 110.801 1.56 +QG4 C23 N3 C11 111.430 1.50 +QG4 N3 C11 C12 112.308 3.00 +QG4 N3 C11 H21 109.248 1.50 +QG4 N3 C11 H22 109.248 1.50 +QG4 C12 C11 H21 108.979 1.50 +QG4 C12 C11 H22 108.979 1.50 +QG4 H21 C11 H22 107.825 3.00 +QG4 C18 C17 N3 112.308 3.00 +QG4 C18 C17 H23 108.979 1.50 +QG4 C18 C17 H24 108.979 1.50 +QG4 N3 C17 H23 109.248 1.50 +QG4 N3 C17 H24 109.248 1.50 +QG4 H23 C17 H24 107.825 3.00 +QG4 C16 N4 C12 118.006 1.50 +QG4 N4 C16 C15 123.561 1.50 +QG4 N4 C16 H25 117.950 1.50 +QG4 C15 C16 H25 118.489 1.50 +QG4 C16 C15 C14 118.363 1.50 +QG4 C16 C15 H26 120.751 1.50 +QG4 C14 C15 H26 120.886 1.50 +QG4 C15 C14 C13 118.981 1.50 +QG4 C15 C14 H27 120.525 1.50 +QG4 C13 C14 H27 120.494 1.50 +QG4 C12 C13 C14 118.939 1.50 +QG4 C12 C13 H28 120.404 1.50 +QG4 C14 C13 H28 120.667 1.50 +QG4 N4 C12 C11 116.424 1.74 +QG4 N4 C12 C13 122.141 1.50 +QG4 C11 C12 C13 121.435 1.76 +QG4 C22 N5 C18 118.006 1.50 +QG4 N5 C18 C19 122.141 1.50 +QG4 N5 C18 C17 116.424 1.74 +QG4 C19 C18 C17 121.435 1.76 +QG4 C21 C22 N5 123.561 1.50 +QG4 C21 C22 H29 118.489 1.50 +QG4 N5 C22 H29 117.950 1.50 +QG4 C22 C21 C20 118.363 1.50 +QG4 C22 C21 H30 120.751 1.50 +QG4 C20 C21 H30 120.886 1.50 +QG4 C21 C20 C19 118.981 1.50 +QG4 C21 C20 H31 120.525 1.50 +QG4 C19 C20 H31 120.494 1.50 +QG4 C20 C19 C18 118.939 1.50 +QG4 C20 C19 H32 120.667 1.50 +QG4 C18 C19 H32 120.404 1.50 +QG4 N9 N8 N7 180.000 3.00 +QG4 N8 N9 H33 107.515 3.00 +QG4 N7 FE1 N5 86.983 8.261 +QG4 N7 FE1 N3 86.983 8.261 +QG4 N7 FE1 N4 175.158 14.167 +QG4 N5 FE1 N3 85.192 5.894 +QG4 N5 FE1 N4 86.983 8.261 +QG4 N3 FE1 N4 86.983 8.261 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QG4 sp3_sp3_70 C2 C3 C4 C5 180.000 10.0 3 +QG4 sp3_sp3_61 C1 C2 C3 C4 180.000 10.0 3 +QG4 sp2_sp3_26 O1 C1 C2 C3 120.000 20.0 6 +QG4 sp2_sp2_45 C2 C1 N6 C24 180.000 5.0 2 +QG4 sp2_sp2_48 O1 C1 N6 H18 180.000 5.0 2 +QG4 sp2_sp3_20 C1 N6 C24 C23 120.000 20.0 6 +QG4 sp3_sp3_34 N3 C23 C24 N6 180.000 10.0 3 +QG4 sp3_sp3_50 C24 C23 N3 C17 -60.000 10.0 3 +QG4 sp3_sp3_55 C12 C11 N3 C17 180.000 10.0 3 +QG4 sp3_sp3_43 C18 C17 N3 C23 180.000 10.0 3 +QG4 sp2_sp3_32 N4 C12 C11 N3 -90.000 20.0 6 +QG4 sp2_sp2_49 N2 C9 N1 C8 0.000 5.0 1 +QG4 sp2_sp2_52 O2 C9 N1 H1 0.000 5.0 1 +QG4 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 +QG4 sp2_sp2_4 O2 C9 N2 H2 0.000 5.0 1 +QG4 sp2_sp3_14 N5 C18 C17 N3 -90.000 20.0 6 +QG4 const_sp2_sp2_5 C15 C16 N4 C12 0.000 0.0 1 +QG4 const_43 C13 C12 N4 C16 0.000 0.0 1 +QG4 const_sp2_sp2_7 C14 C15 C16 N4 0.000 0.0 1 +QG4 const_10 H26 C15 C16 H25 0.000 0.0 1 +QG4 const_11 C13 C14 C15 C16 0.000 0.0 1 +QG4 const_14 H27 C14 C15 H26 0.000 0.0 1 +QG4 const_15 C12 C13 C14 C15 0.000 0.0 1 +QG4 const_18 H28 C13 C14 H27 0.000 0.0 1 +QG4 const_19 N4 C12 C13 C14 0.000 0.0 1 +QG4 const_22 C11 C12 C13 H28 0.000 0.0 1 +QG4 const_41 C19 C18 N5 C22 0.000 0.0 1 +QG4 const_23 C21 C22 N5 C18 0.000 0.0 1 +QG4 const_37 N5 C18 C19 C20 0.000 0.0 1 +QG4 const_40 C17 C18 C19 H32 0.000 0.0 1 +QG4 const_25 C20 C21 C22 N5 0.000 0.0 1 +QG4 const_28 H30 C21 C22 H29 0.000 0.0 1 +QG4 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 +QG4 const_29 C19 C20 C21 C22 0.000 0.0 1 +QG4 const_32 H31 C20 C21 H30 0.000 0.0 1 +QG4 const_33 C18 C19 C20 C21 0.000 0.0 1 +QG4 const_36 H32 C19 C20 H31 0.000 0.0 1 +QG4 other_tor_1 N7 N8 N9 H33 90.000 20.0 1 +QG4 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 +QG4 sp3_sp3_25 C6 C10 C8 C7 60.000 10.0 3 +QG4 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 +QG4 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 +QG4 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 +QG4 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 +QG4 sp3_sp3_88 C4 C5 C6 C10 180.000 10.0 3 +QG4 sp3_sp3_79 C3 C4 C5 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +QG4 chir_1 C10 N2 C6 C8 positive +QG4 chir_2 C8 N1 C7 C10 negative +QG4 chir_3 C6 S1 C10 C5 positive +QG4 chir_4 N3 C17 C11 C23 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QG4 plan-1 C11 0.020 +QG4 plan-1 C12 0.020 +QG4 plan-1 C13 0.020 +QG4 plan-1 C14 0.020 +QG4 plan-1 C15 0.020 +QG4 plan-1 C16 0.020 +QG4 plan-1 H25 0.020 +QG4 plan-1 H26 0.020 +QG4 plan-1 H27 0.020 +QG4 plan-1 H28 0.020 +QG4 plan-1 N4 0.020 +QG4 plan-2 C17 0.020 +QG4 plan-2 C18 0.020 +QG4 plan-2 C19 0.020 +QG4 plan-2 C20 0.020 +QG4 plan-2 C21 0.020 +QG4 plan-2 C22 0.020 +QG4 plan-2 H29 0.020 +QG4 plan-2 H30 0.020 +QG4 plan-2 H31 0.020 +QG4 plan-2 H32 0.020 +QG4 plan-2 N5 0.020 +QG4 plan-3 C9 0.020 +QG4 plan-3 N1 0.020 +QG4 plan-3 N2 0.020 +QG4 plan-3 O2 0.020 +QG4 plan-4 C8 0.020 +QG4 plan-4 C9 0.020 +QG4 plan-4 H1 0.020 +QG4 plan-4 N1 0.020 +QG4 plan-5 C10 0.020 +QG4 plan-5 C9 0.020 +QG4 plan-5 H2 0.020 +QG4 plan-5 N2 0.020 +QG4 plan-6 C1 0.020 +QG4 plan-6 C2 0.020 +QG4 plan-6 N6 0.020 +QG4 plan-6 O1 0.020 +QG4 plan-7 C1 0.020 +QG4 plan-7 C24 0.020 +QG4 plan-7 H18 0.020 +QG4 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QG4 ring-1 C9 NO +QG4 ring-1 N1 NO +QG4 ring-1 N2 NO +QG4 ring-1 C10 NO +QG4 ring-1 C8 NO +QG4 ring-2 N4 YES +QG4 ring-2 C16 YES +QG4 ring-2 C15 YES +QG4 ring-2 C14 YES +QG4 ring-2 C13 YES +QG4 ring-2 C12 YES +QG4 ring-3 N5 YES +QG4 ring-3 C18 YES +QG4 ring-3 C22 YES +QG4 ring-3 C21 YES +QG4 ring-3 C20 YES +QG4 ring-3 C19 YES +QG4 ring-4 C10 NO +QG4 ring-4 C8 NO +QG4 ring-4 C7 NO +QG4 ring-4 S1 NO +QG4 ring-4 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QG4 acedrg 290 "dictionary generator" +QG4 acedrg_database 12 "data source" +QG4 rdkit 2019.09.1 "Chemoinformatics tool" +QG4 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +QG4 servalcat 0.4.62 'optimization tool' diff --git a/q/QHL.cif b/q/QHL.cif new file mode 100644 index 0000000000..d42a08cbfb --- /dev/null +++ b/q/QHL.cif @@ -0,0 +1,742 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QHL QHL delta-[Ru(tap2-dppz-CN)]2+ NON-POLYMER 73 52 . + +data_comp_QHL + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QHL RU RU RU RU 0.00 22.450 30.865 1.393 +QHL C1 C1 C CR66 0 22.867 30.475 4.075 +QHL C10 C10 C CR66 0 24.091 30.007 3.415 +QHL C11 C11 C CR16 0 26.364 29.141 2.158 +QHL C12 C12 C CR16 0 25.185 29.465 1.476 +QHL C13 C13 C CR66 0 26.254 29.702 7.678 +QHL C14 C14 C CR16 0 27.395 29.402 8.470 +QHL C15 C15 C CR66 0 25.064 30.155 8.322 +QHL C16 C16 C CR16 0 25.050 30.293 9.715 +QHL C17 C17 C CR6 0 26.172 29.995 10.460 +QHL C18 C18 C CR16 0 27.346 29.549 9.824 +QHL C19 C19 C CR66 0 21.904 28.820 -0.323 +QHL C2 C2 C CR16 0 20.692 31.172 3.901 +QHL C20 C20 C CR16 0 20.819 28.191 1.600 +QHL C21 C21 C CR16 0 20.382 27.016 0.983 +QHL C22 C22 C CR66 0 21.457 27.618 -0.952 +QHL C23 C23 C CR16 0 21.818 27.353 -2.308 +QHL C24 C24 C CR16 0 22.575 28.215 -3.011 +QHL C25 C25 C CR66 0 23.048 29.430 -2.430 +QHL C26 C26 C CR66 0 22.716 29.744 -1.077 +QHL C27 C27 C CR16 0 24.226 31.393 -2.585 +QHL C28 C28 C CR16 0 23.902 31.701 -1.262 +QHL C29 C29 C CR66 0 22.322 33.608 1.511 +QHL C3 C3 C CR16 0 20.571 31.345 5.286 +QHL C30 C30 C CR16 0 24.474 33.187 2.189 +QHL C31 C31 C CR16 0 24.684 34.549 2.414 +QHL C32 C32 C CR66 0 22.539 35.002 1.739 +QHL C33 C33 C CR16 0 21.487 35.934 1.486 +QHL C34 C34 C CR16 0 20.287 35.528 1.034 +QHL C35 C35 C CR66 0 20.016 34.147 0.788 +QHL C36 C36 C CR66 0 21.033 33.172 1.025 +QHL C37 C37 C CR16 0 18.587 32.482 0.119 +QHL C38 C38 C CR16 0 19.580 31.527 0.350 +QHL C39 C39 C CSP 0 26.147 30.141 11.894 +QHL C4 C4 C CR16 0 21.650 31.065 6.079 +QHL C5 C5 C CR66 0 22.838 30.618 5.489 +QHL C6 C6 C CR66 0 24.021 30.304 6.289 +QHL C7 C7 C CR66 0 25.212 29.851 5.646 +QHL C8 C8 C CR66 0 25.241 29.703 4.191 +QHL C9 C9 C CR16 0 26.389 29.262 3.521 +QHL N1 N1 N NRD6 0 24.077 29.888 2.065 +QHL N10 N10 N NRD6 0 23.751 35.446 2.199 +QHL N11 N11 N NRD6 0 18.784 33.762 0.328 +QHL N12 N12 N NRD6 0 20.785 31.857 0.795 +QHL N2 N2 N NRD6 0 21.795 30.755 3.297 +QHL N3 N3 N NRD6 0 23.952 30.452 7.609 +QHL N4 N4 N NRD6 0 26.311 29.555 6.336 +QHL N5 N5 N NRD6 0 21.568 29.083 0.966 +QHL N6 N6 N NRD6 0 20.685 26.723 -0.259 +QHL N7 N7 N NRD6 0 23.818 30.291 -3.168 +QHL N74 N74 N NSP 0 26.126 30.285 13.028 +QHL N8 N8 N NRD6 0 23.160 30.897 -0.513 +QHL N9 N9 N NRD6 0 23.316 32.712 1.750 +QHL H1 H1 H H 0 27.123 28.846 1.686 +QHL H2 H2 H H 0 25.178 29.378 0.538 +QHL H3 H3 H H 0 28.187 29.102 8.055 +QHL H4 H4 H H 0 24.268 30.591 10.142 +QHL H5 H5 H H 0 28.109 29.347 10.336 +QHL H6 H6 H H 0 19.944 31.368 3.364 +QHL H7 H7 H H 0 20.573 28.357 2.503 +QHL H8 H8 H H 0 19.847 26.406 1.480 +QHL H9 H9 H H 0 21.519 26.558 -2.719 +QHL H10 H10 H H 0 22.797 28.013 -3.905 +QHL H11 H11 H H 0 24.761 32.002 -3.082 +QHL H12 H12 H H 0 24.223 32.513 -0.885 +QHL H13 H13 H H 0 19.762 31.647 5.660 +QHL H14 H14 H H 0 25.182 32.577 2.364 +QHL H15 H15 H H 0 25.532 34.839 2.733 +QHL H16 H16 H H 0 21.638 36.852 1.638 +QHL H17 H17 H H 0 19.612 36.166 0.875 +QHL H18 H18 H H 0 17.738 32.196 -0.201 +QHL H19 H19 H H 0 19.385 30.612 0.182 +QHL H20 H20 H H 0 21.587 31.175 7.013 +QHL H21 H21 H H 0 27.173 29.048 3.997 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QHL C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +QHL C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +QHL C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +QHL C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QHL C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +QHL C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,2|C<3>} +QHL C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +QHL C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +QHL C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>} +QHL C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +QHL C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +QHL C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +QHL C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +QHL C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +QHL C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +QHL C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +QHL C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +QHL C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +QHL C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +QHL C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +QHL C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +QHL C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +QHL C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +QHL C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +QHL C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +QHL C39 C(C[6a]C[6a]2)(N) +QHL C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +QHL C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +QHL C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +QHL C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +QHL C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +QHL C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +QHL N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +QHL N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +QHL N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +QHL N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +QHL N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +QHL N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +QHL N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +QHL N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +QHL N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +QHL N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +QHL N74 N(CC[6a]) +QHL N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +QHL N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +QHL H1 H(C[6a]C[6a]2) +QHL H2 H(C[6a]C[6a]N[6a]) +QHL H3 H(C[6a]C[6a,6a]C[6a]) +QHL H4 H(C[6a]C[6a,6a]C[6a]) +QHL H5 H(C[6a]C[6a]2) +QHL H6 H(C[6a]C[6a]N[6a]) +QHL H7 H(C[6a]C[6a]N[6a]) +QHL H8 H(C[6a]C[6a]N[6a]) +QHL H9 H(C[6a]C[6a,6a]C[6a]) +QHL H10 H(C[6a]C[6a,6a]C[6a]) +QHL H11 H(C[6a]C[6a]N[6a]) +QHL H12 H(C[6a]C[6a]N[6a]) +QHL H13 H(C[6a]C[6a]2) +QHL H14 H(C[6a]C[6a]N[6a]) +QHL H15 H(C[6a]C[6a]N[6a]) +QHL H16 H(C[6a]C[6a,6a]C[6a]) +QHL H17 H(C[6a]C[6a,6a]C[6a]) +QHL H18 H(C[6a]C[6a]N[6a]) +QHL H19 H(C[6a]C[6a]N[6a]) +QHL H20 H(C[6a]C[6a,6a]C[6a]) +QHL H21 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QHL N8 RU SING n 2.07 0.06 2.07 0.06 +QHL N12 RU SING n 2.07 0.06 2.07 0.06 +QHL N5 RU SING n 2.07 0.06 2.07 0.06 +QHL RU N9 SING n 2.07 0.06 2.07 0.06 +QHL RU N1 SING n 2.07 0.06 2.07 0.06 +QHL RU N2 SING n 2.07 0.06 2.07 0.06 +QHL C27 N7 DOUBLE y 1.312 0.0100 1.312 0.0100 +QHL C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +QHL C24 C25 DOUBLE y 1.427 0.0100 1.427 0.0100 +QHL C23 C24 SINGLE y 1.343 0.0100 1.343 0.0100 +QHL C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +QHL C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +QHL C22 C23 DOUBLE y 1.427 0.0100 1.427 0.0100 +QHL C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +QHL C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +QHL C19 C26 DOUBLE y 1.446 0.0200 1.446 0.0200 +QHL C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +QHL C22 N6 SINGLE y 1.370 0.0100 1.370 0.0100 +QHL C19 N5 SINGLE y 1.357 0.0106 1.357 0.0106 +QHL C37 N11 DOUBLE y 1.312 0.0100 1.312 0.0100 +QHL C37 C38 SINGLE y 1.397 0.0157 1.397 0.0157 +QHL C21 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +QHL C35 N11 SINGLE y 1.370 0.0100 1.370 0.0100 +QHL C38 N12 DOUBLE y 1.326 0.0100 1.326 0.0100 +QHL C34 C35 DOUBLE y 1.427 0.0100 1.427 0.0100 +QHL C35 C36 SINGLE y 1.433 0.0200 1.433 0.0200 +QHL C33 C34 SINGLE y 1.343 0.0100 1.343 0.0100 +QHL C36 N12 SINGLE y 1.357 0.0106 1.357 0.0106 +QHL C29 C36 DOUBLE y 1.446 0.0200 1.446 0.0200 +QHL C32 C33 DOUBLE y 1.427 0.0100 1.427 0.0100 +QHL C20 N5 DOUBLE y 1.326 0.0100 1.326 0.0100 +QHL C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +QHL C29 N9 SINGLE y 1.357 0.0106 1.357 0.0106 +QHL C32 N10 SINGLE y 1.370 0.0100 1.370 0.0100 +QHL C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +QHL C12 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +QHL C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +QHL C30 N9 DOUBLE y 1.326 0.0100 1.326 0.0100 +QHL C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +QHL C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +QHL C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +QHL C11 C9 SINGLE y 1.369 0.0100 1.369 0.0100 +QHL C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +QHL C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +QHL C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +QHL C10 C8 SINGLE y 1.416 0.0200 1.416 0.0200 +QHL C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +QHL C2 C3 DOUBLE y 1.402 0.0103 1.402 0.0103 +QHL C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +QHL C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +QHL C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 +QHL C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +QHL C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +QHL C6 C7 DOUBLE y 1.425 0.0100 1.425 0.0100 +QHL C7 N4 SINGLE y 1.329 0.0100 1.329 0.0100 +QHL C6 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +QHL C13 N4 DOUBLE y 1.353 0.0100 1.353 0.0100 +QHL C15 N3 DOUBLE y 1.355 0.0100 1.355 0.0100 +QHL C13 C15 SINGLE y 1.430 0.0103 1.430 0.0103 +QHL C13 C14 SINGLE y 1.422 0.0100 1.422 0.0100 +QHL C15 C16 SINGLE y 1.400 0.0100 1.400 0.0100 +QHL C14 C18 DOUBLE y 1.363 0.0100 1.363 0.0100 +QHL C16 C17 DOUBLE y 1.378 0.0112 1.378 0.0112 +QHL C17 C18 SINGLE y 1.405 0.0142 1.405 0.0142 +QHL C17 C39 SINGLE n 1.442 0.0100 1.442 0.0100 +QHL C39 N74 TRIPLE n 1.143 0.0104 1.143 0.0104 +QHL C11 H1 SINGLE n 1.085 0.0150 0.941 0.0183 +QHL C12 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +QHL C14 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +QHL C16 H4 SINGLE n 1.085 0.0150 0.939 0.0105 +QHL C18 H5 SINGLE n 1.085 0.0150 0.941 0.0196 +QHL C2 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +QHL C20 H7 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C21 H8 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C23 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C24 H10 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C27 H11 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C28 H12 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C3 H13 SINGLE n 1.085 0.0150 0.941 0.0183 +QHL C30 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C31 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C33 H16 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C34 H17 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C37 H18 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C38 H19 SINGLE n 1.085 0.0150 0.951 0.0200 +QHL C4 H20 SINGLE n 1.085 0.0150 0.943 0.0165 +QHL C9 H21 SINGLE n 1.085 0.0150 0.943 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QHL N2 C1 C10 117.460 1.50 +QHL N2 C1 C5 122.586 1.50 +QHL C10 C1 C5 119.954 1.50 +QHL N1 C10 C1 117.460 1.50 +QHL N1 C10 C8 122.586 1.50 +QHL C1 C10 C8 119.954 1.50 +QHL C12 C11 C9 118.678 1.50 +QHL C12 C11 H1 120.472 1.50 +QHL C9 C11 H1 120.850 1.50 +QHL N1 C12 C11 124.071 1.50 +QHL N1 C12 H2 117.760 1.50 +QHL C11 C12 H2 118.169 1.50 +QHL N4 C13 C15 121.394 1.50 +QHL N4 C13 C14 119.252 1.50 +QHL C15 C13 C14 119.354 1.50 +QHL C13 C14 C18 120.469 1.50 +QHL C13 C14 H3 119.597 1.53 +QHL C18 C14 H3 119.934 1.50 +QHL N3 C15 C13 121.394 1.50 +QHL N3 C15 C16 119.199 1.50 +QHL C13 C15 C16 119.408 1.50 +QHL C15 C16 C17 120.323 1.50 +QHL C15 C16 H4 119.539 1.63 +QHL C17 C16 H4 120.138 1.50 +QHL C16 C17 C18 119.761 1.50 +QHL C16 C17 C39 120.411 2.79 +QHL C18 C17 C39 119.828 1.50 +QHL C14 C18 C17 120.685 1.50 +QHL C14 C18 H5 119.329 1.50 +QHL C17 C18 H5 119.985 1.50 +QHL C26 C19 C22 119.877 1.50 +QHL C26 C19 N5 119.908 1.50 +QHL C22 C19 N5 120.215 1.50 +QHL N2 C2 C3 124.071 1.50 +QHL N2 C2 H6 117.760 1.50 +QHL C3 C2 H6 118.169 1.50 +QHL N5 C20 C21 122.153 1.50 +QHL N5 C20 H7 118.851 3.00 +QHL C21 C20 H7 118.996 2.52 +QHL N6 C21 C20 122.209 1.50 +QHL N6 C21 H8 118.759 1.50 +QHL C20 C21 H8 119.032 2.52 +QHL C23 C22 C19 119.625 1.50 +QHL C23 C22 N6 120.160 1.50 +QHL C19 C22 N6 120.215 1.50 +QHL C24 C23 C22 120.498 1.50 +QHL C24 C23 H9 119.806 1.50 +QHL C22 C23 H9 119.696 1.50 +QHL C25 C24 C23 120.498 1.50 +QHL C25 C24 H10 119.696 1.50 +QHL C23 C24 H10 119.806 1.50 +QHL N7 C25 C24 120.160 1.50 +QHL N7 C25 C26 120.215 1.50 +QHL C24 C25 C26 119.625 1.50 +QHL C25 C26 N8 120.215 1.50 +QHL C25 C26 C19 119.877 1.50 +QHL N8 C26 C19 119.908 1.50 +QHL N7 C27 C28 122.209 1.50 +QHL N7 C27 H11 118.759 1.50 +QHL C28 C27 H11 119.032 2.52 +QHL C27 C28 N8 122.153 1.50 +QHL C27 C28 H12 118.996 2.52 +QHL N8 C28 H12 118.851 3.00 +QHL C36 C29 C32 119.877 1.50 +QHL C36 C29 N9 119.908 1.50 +QHL C32 C29 N9 120.215 1.50 +QHL C2 C3 C4 118.678 1.50 +QHL C2 C3 H13 120.472 1.50 +QHL C4 C3 H13 120.850 1.50 +QHL N9 C30 C31 122.153 1.50 +QHL N9 C30 H14 118.851 3.00 +QHL C31 C30 H14 118.996 2.52 +QHL N10 C31 C30 122.209 1.50 +QHL N10 C31 H15 118.759 1.50 +QHL C30 C31 H15 119.032 2.52 +QHL C33 C32 C29 119.625 1.50 +QHL C33 C32 N10 120.160 1.50 +QHL C29 C32 N10 120.215 1.50 +QHL C34 C33 C32 120.498 1.50 +QHL C34 C33 H16 119.806 1.50 +QHL C32 C33 H16 119.696 1.50 +QHL C35 C34 C33 120.498 1.50 +QHL C35 C34 H17 119.696 1.50 +QHL C33 C34 H17 119.806 1.50 +QHL N11 C35 C34 120.160 1.50 +QHL N11 C35 C36 120.215 1.50 +QHL C34 C35 C36 119.625 1.50 +QHL C35 C36 N12 120.215 1.50 +QHL C35 C36 C29 119.877 1.50 +QHL N12 C36 C29 119.908 1.50 +QHL N11 C37 C38 122.209 1.50 +QHL N11 C37 H18 118.759 1.50 +QHL C38 C37 H18 119.032 2.52 +QHL C37 C38 N12 122.153 1.50 +QHL C37 C38 H19 118.996 2.52 +QHL N12 C38 H19 118.851 3.00 +QHL C17 C39 N74 178.552 1.50 +QHL C3 C4 C5 119.240 1.50 +QHL C3 C4 H20 120.391 1.50 +QHL C5 C4 H20 120.369 1.50 +QHL C1 C5 C4 118.239 1.50 +QHL C1 C5 C6 120.424 1.50 +QHL C4 C5 C6 121.337 1.50 +QHL C5 C6 C7 119.623 1.50 +QHL C5 C6 N3 118.567 1.50 +QHL C7 C6 N3 121.811 1.50 +QHL C8 C7 C6 119.623 1.50 +QHL C8 C7 N4 118.567 1.50 +QHL C6 C7 N4 121.811 1.50 +QHL C10 C8 C9 118.239 1.50 +QHL C10 C8 C7 120.424 1.50 +QHL C9 C8 C7 121.337 1.50 +QHL C11 C9 C8 119.240 1.50 +QHL C11 C9 H21 120.391 1.50 +QHL C8 C9 H21 120.369 1.50 +QHL C12 N1 C10 117.185 1.50 +QHL C32 N10 C31 117.496 1.50 +QHL C37 N11 C35 117.496 1.50 +QHL C38 N12 C36 117.711 1.50 +QHL C2 N2 C1 117.185 1.50 +QHL C6 N3 C15 116.796 1.50 +QHL C7 N4 C13 116.796 1.50 +QHL C19 N5 C20 117.711 1.50 +QHL C22 N6 C21 117.496 1.50 +QHL C27 N7 C25 117.496 1.50 +QHL C28 N8 C26 117.711 1.50 +QHL C29 N9 C30 117.711 1.50 +QHL N12 RU N9 90.003 2.689 +QHL N12 RU N1 180.0 3.121 +QHL N12 RU N2 90.003 2.689 +QHL N12 RU N5 90.003 2.689 +QHL N12 RU N8 90.003 2.689 +QHL N9 RU N1 90.003 2.689 +QHL N9 RU N2 90.003 2.689 +QHL N9 RU N5 180.0 3.121 +QHL N9 RU N8 90.003 2.689 +QHL N1 RU N2 90.003 2.689 +QHL N1 RU N5 90.003 2.689 +QHL N1 RU N8 90.003 2.689 +QHL N2 RU N5 90.003 2.689 +QHL N2 RU N8 180.0 3.121 +QHL N5 RU N8 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QHL const_17 C5 C1 C10 C8 0.000 0.0 1 +QHL const_20 N2 C1 C10 N1 0.000 0.0 1 +QHL const_177 N2 C1 C5 C4 0.000 0.0 1 +QHL const_180 C10 C1 C5 C6 0.000 0.0 1 +QHL const_99 C5 C1 N2 C2 0.000 0.0 1 +QHL const_65 C26 C19 C22 C23 0.000 0.0 1 +QHL const_68 N5 C19 C22 N6 0.000 0.0 1 +QHL const_79 C22 C19 C26 C25 0.000 0.0 1 +QHL const_82 N5 C19 C26 N8 0.000 0.0 1 +QHL const_173 C22 C19 N5 C20 0.000 0.0 1 +QHL const_103 N2 C2 C3 C4 0.000 0.0 1 +QHL const_106 H6 C2 C3 H13 0.000 0.0 1 +QHL const_101 C3 C2 N2 C1 0.000 0.0 1 +QHL const_73 N5 C20 C21 N6 0.000 0.0 1 +QHL const_76 H7 C20 C21 H8 0.000 0.0 1 +QHL const_77 C21 C20 N5 C19 0.000 0.0 1 +QHL const_71 C20 C21 N6 C22 0.000 0.0 1 +QHL const_95 C19 C22 C23 C24 0.000 0.0 1 +QHL const_98 N6 C22 C23 H9 0.000 0.0 1 +QHL const_69 C19 C22 N6 C21 0.000 0.0 1 +QHL const_91 C22 C23 C24 C25 0.000 0.0 1 +QHL const_94 H9 C23 C24 H10 0.000 0.0 1 +QHL const_87 C23 C24 C25 C26 0.000 0.0 1 +QHL const_90 H10 C24 C25 N7 0.000 0.0 1 +QHL const_83 N7 C25 C26 N8 0.000 0.0 1 +QHL const_86 C24 C25 C26 C19 0.000 0.0 1 +QHL const_115 C26 C25 N7 C27 0.000 0.0 1 +QHL const_125 C25 C26 N8 C28 0.000 0.0 1 +QHL const_119 N7 C27 C28 N8 0.000 0.0 1 +QHL const_122 H11 C27 C28 H12 0.000 0.0 1 +QHL const_117 C28 C27 N7 C25 0.000 0.0 1 +QHL const_21 N1 C10 C8 C9 0.000 0.0 1 +QHL const_24 C1 C10 C8 C7 0.000 0.0 1 +QHL const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 +QHL const_123 C27 C28 N8 C26 0.000 0.0 1 +QHL const_127 C36 C29 C32 C33 0.000 0.0 1 +QHL const_130 N9 C29 C32 N10 0.000 0.0 1 +QHL const_141 C32 C29 C36 C35 0.000 0.0 1 +QHL const_144 N9 C29 C36 N12 0.000 0.0 1 +QHL const_175 C32 C29 N9 C30 0.000 0.0 1 +QHL const_107 C2 C3 C4 C5 0.000 0.0 1 +QHL const_110 H13 C3 C4 H20 0.000 0.0 1 +QHL const_135 N9 C30 C31 N10 0.000 0.0 1 +QHL const_138 H14 C30 C31 H15 0.000 0.0 1 +QHL const_139 C31 C30 N9 C29 0.000 0.0 1 +QHL const_133 C30 C31 N10 C32 0.000 0.0 1 +QHL const_157 C29 C32 C33 C34 0.000 0.0 1 +QHL const_160 N10 C32 C33 H16 0.000 0.0 1 +QHL const_131 C29 C32 N10 C31 0.000 0.0 1 +QHL const_153 C32 C33 C34 C35 0.000 0.0 1 +QHL const_156 H16 C33 C34 H17 0.000 0.0 1 +QHL const_149 C33 C34 C35 C36 0.000 0.0 1 +QHL const_152 H17 C34 C35 N11 0.000 0.0 1 +QHL const_145 N11 C35 C36 N12 0.000 0.0 1 +QHL const_148 C34 C35 C36 C29 0.000 0.0 1 +QHL const_161 C36 C35 N11 C37 0.000 0.0 1 +QHL const_171 C35 C36 N12 C38 0.000 0.0 1 +QHL const_sp2_sp2_5 C9 C11 C12 N1 0.000 0.0 1 +QHL const_sp2_sp2_8 H1 C11 C12 H2 0.000 0.0 1 +QHL const_sp2_sp2_9 C12 C11 C9 C8 0.000 0.0 1 +QHL const_12 H1 C11 C9 H21 0.000 0.0 1 +QHL const_165 N11 C37 C38 N12 0.000 0.0 1 +QHL const_168 H18 C37 C38 H19 0.000 0.0 1 +QHL const_163 C38 C37 N11 C35 0.000 0.0 1 +QHL const_169 C37 C38 N12 C36 0.000 0.0 1 +QHL const_111 C3 C4 C5 C1 0.000 0.0 1 +QHL const_114 H20 C4 C5 C6 0.000 0.0 1 +QHL const_33 C1 C5 C6 C7 0.000 0.0 1 +QHL const_36 C4 C5 C6 N3 0.000 0.0 1 +QHL const_29 C5 C6 C7 C8 0.000 0.0 1 +QHL const_32 N3 C6 C7 N4 0.000 0.0 1 +QHL const_61 C7 C6 N3 C15 0.000 0.0 1 +QHL const_25 C6 C7 C8 C10 0.000 0.0 1 +QHL const_28 N4 C7 C8 C9 0.000 0.0 1 +QHL const_59 C6 C7 N4 C13 0.000 0.0 1 +QHL const_13 C10 C8 C9 C11 0.000 0.0 1 +QHL const_16 C7 C8 C9 H21 0.000 0.0 1 +QHL const_sp2_sp2_3 C11 C12 N1 C10 0.000 0.0 1 +QHL const_57 C15 C13 N4 C7 0.000 0.0 1 +QHL const_181 C15 C13 C14 C18 0.000 0.0 1 +QHL const_184 N4 C13 C14 H3 0.000 0.0 1 +QHL const_37 N4 C13 C15 N3 0.000 0.0 1 +QHL const_40 C14 C13 C15 C16 0.000 0.0 1 +QHL const_53 C13 C14 C18 C17 0.000 0.0 1 +QHL const_56 H3 C14 C18 H5 0.000 0.0 1 +QHL const_63 C13 C15 N3 C6 0.000 0.0 1 +QHL const_41 C13 C15 C16 C17 0.000 0.0 1 +QHL const_44 N3 C15 C16 H4 0.000 0.0 1 +QHL const_45 C15 C16 C17 C18 0.000 0.0 1 +QHL const_48 H4 C16 C17 C39 0.000 0.0 1 +QHL other_tor_1 N74 C39 C17 C16 90.000 20.0 1 +QHL const_49 C16 C17 C18 C14 0.000 0.0 1 +QHL const_52 C39 C17 C18 H5 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QHL plan-1 C1 0.020 +QHL plan-1 C10 0.020 +QHL plan-1 C2 0.020 +QHL plan-1 C3 0.020 +QHL plan-1 C4 0.020 +QHL plan-1 C5 0.020 +QHL plan-1 C6 0.020 +QHL plan-1 H13 0.020 +QHL plan-1 H20 0.020 +QHL plan-1 H6 0.020 +QHL plan-1 N2 0.020 +QHL plan-2 C1 0.020 +QHL plan-2 C10 0.020 +QHL plan-2 C4 0.020 +QHL plan-2 C5 0.020 +QHL plan-2 C6 0.020 +QHL plan-2 C7 0.020 +QHL plan-2 C8 0.020 +QHL plan-2 C9 0.020 +QHL plan-2 N1 0.020 +QHL plan-2 N2 0.020 +QHL plan-2 N3 0.020 +QHL plan-2 N4 0.020 +QHL plan-3 C19 0.020 +QHL plan-3 C20 0.020 +QHL plan-3 C21 0.020 +QHL plan-3 C22 0.020 +QHL plan-3 C23 0.020 +QHL plan-3 C26 0.020 +QHL plan-3 H7 0.020 +QHL plan-3 H8 0.020 +QHL plan-3 N5 0.020 +QHL plan-3 N6 0.020 +QHL plan-4 C19 0.020 +QHL plan-4 C22 0.020 +QHL plan-4 C23 0.020 +QHL plan-4 C24 0.020 +QHL plan-4 C25 0.020 +QHL plan-4 C26 0.020 +QHL plan-4 H10 0.020 +QHL plan-4 H9 0.020 +QHL plan-4 N5 0.020 +QHL plan-4 N6 0.020 +QHL plan-4 N7 0.020 +QHL plan-4 N8 0.020 +QHL plan-5 C19 0.020 +QHL plan-5 C24 0.020 +QHL plan-5 C25 0.020 +QHL plan-5 C26 0.020 +QHL plan-5 C27 0.020 +QHL plan-5 C28 0.020 +QHL plan-5 H11 0.020 +QHL plan-5 H12 0.020 +QHL plan-5 N7 0.020 +QHL plan-5 N8 0.020 +QHL plan-6 C1 0.020 +QHL plan-6 C10 0.020 +QHL plan-6 C11 0.020 +QHL plan-6 C12 0.020 +QHL plan-6 C7 0.020 +QHL plan-6 C8 0.020 +QHL plan-6 C9 0.020 +QHL plan-6 H1 0.020 +QHL plan-6 H2 0.020 +QHL plan-6 H21 0.020 +QHL plan-6 N1 0.020 +QHL plan-7 C29 0.020 +QHL plan-7 C30 0.020 +QHL plan-7 C31 0.020 +QHL plan-7 C32 0.020 +QHL plan-7 C33 0.020 +QHL plan-7 C36 0.020 +QHL plan-7 H14 0.020 +QHL plan-7 H15 0.020 +QHL plan-7 N10 0.020 +QHL plan-7 N9 0.020 +QHL plan-8 C29 0.020 +QHL plan-8 C32 0.020 +QHL plan-8 C33 0.020 +QHL plan-8 C34 0.020 +QHL plan-8 C35 0.020 +QHL plan-8 C36 0.020 +QHL plan-8 H16 0.020 +QHL plan-8 H17 0.020 +QHL plan-8 N10 0.020 +QHL plan-8 N11 0.020 +QHL plan-8 N12 0.020 +QHL plan-8 N9 0.020 +QHL plan-9 C29 0.020 +QHL plan-9 C34 0.020 +QHL plan-9 C35 0.020 +QHL plan-9 C36 0.020 +QHL plan-9 C37 0.020 +QHL plan-9 C38 0.020 +QHL plan-9 H18 0.020 +QHL plan-9 H19 0.020 +QHL plan-9 N11 0.020 +QHL plan-9 N12 0.020 +QHL plan-10 C13 0.020 +QHL plan-10 C14 0.020 +QHL plan-10 C15 0.020 +QHL plan-10 C16 0.020 +QHL plan-10 C5 0.020 +QHL plan-10 C6 0.020 +QHL plan-10 C7 0.020 +QHL plan-10 C8 0.020 +QHL plan-10 N3 0.020 +QHL plan-10 N4 0.020 +QHL plan-11 C13 0.020 +QHL plan-11 C14 0.020 +QHL plan-11 C15 0.020 +QHL plan-11 C16 0.020 +QHL plan-11 C17 0.020 +QHL plan-11 C18 0.020 +QHL plan-11 C39 0.020 +QHL plan-11 H3 0.020 +QHL plan-11 H4 0.020 +QHL plan-11 H5 0.020 +QHL plan-11 N3 0.020 +QHL plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QHL ring-1 C1 YES +QHL ring-1 C2 YES +QHL ring-1 C3 YES +QHL ring-1 C4 YES +QHL ring-1 C5 YES +QHL ring-1 N2 YES +QHL ring-2 C1 YES +QHL ring-2 C10 YES +QHL ring-2 C5 YES +QHL ring-2 C6 YES +QHL ring-2 C7 YES +QHL ring-2 C8 YES +QHL ring-3 C19 YES +QHL ring-3 C20 YES +QHL ring-3 C21 YES +QHL ring-3 C22 YES +QHL ring-3 N5 YES +QHL ring-3 N6 YES +QHL ring-4 C19 YES +QHL ring-4 C22 YES +QHL ring-4 C23 YES +QHL ring-4 C24 YES +QHL ring-4 C25 YES +QHL ring-4 C26 YES +QHL ring-5 C25 YES +QHL ring-5 C26 YES +QHL ring-5 C27 YES +QHL ring-5 C28 YES +QHL ring-5 N7 YES +QHL ring-5 N8 YES +QHL ring-6 C10 YES +QHL ring-6 C11 YES +QHL ring-6 C12 YES +QHL ring-6 C8 YES +QHL ring-6 C9 YES +QHL ring-6 N1 YES +QHL ring-7 C29 YES +QHL ring-7 C30 YES +QHL ring-7 C31 YES +QHL ring-7 C32 YES +QHL ring-7 N10 YES +QHL ring-7 N9 YES +QHL ring-8 C29 YES +QHL ring-8 C32 YES +QHL ring-8 C33 YES +QHL ring-8 C34 YES +QHL ring-8 C35 YES +QHL ring-8 C36 YES +QHL ring-9 C35 YES +QHL ring-9 C36 YES +QHL ring-9 C37 YES +QHL ring-9 C38 YES +QHL ring-9 N11 YES +QHL ring-9 N12 YES +QHL ring-10 C13 YES +QHL ring-10 C15 YES +QHL ring-10 C6 YES +QHL ring-10 C7 YES +QHL ring-10 N3 YES +QHL ring-10 N4 YES +QHL ring-11 C13 YES +QHL ring-11 C14 YES +QHL ring-11 C15 YES +QHL ring-11 C16 YES +QHL ring-11 C17 YES +QHL ring-11 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QHL acedrg 289 "dictionary generator" +QHL acedrg_database 12 "data source" +QHL rdkit 2019.09.1 "Chemoinformatics tool" +QHL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +QHL servalcat 0.4.62 'optimization tool' diff --git a/q/QXM.cif b/q/QXM.cif new file mode 100644 index 0000000000..060d80a36f --- /dev/null +++ b/q/QXM.cif @@ -0,0 +1,224 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QXM QXM (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron NON-POLYMER 17 13 . + +data_comp_QXM + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QXM FE FE FE FE 2.00 11.173 21.780 7.863 +QXM C10 C10 C CT 0 10.314 23.792 6.127 +QXM O01 O01 O O 0 10.206 22.506 5.440 +QXM O02 O02 O OC -1 10.321 21.345 6.143 +QXM C02 C02 C CR6 0 8.931 24.200 6.610 +QXM C03 C03 C CR6 0 8.260 25.264 5.946 +QXM C04 C04 C C 0 6.777 25.537 6.113 +QXM C07 C07 C CR16 0 8.968 26.124 5.098 +QXM C08 C08 C CR16 0 10.289 25.876 4.744 +QXM C09 C09 C CR16 0 10.932 24.796 5.186 +QXM N01 N01 N NH1 0 8.436 23.538 7.614 +QXM O05 O05 O O 0 5.989 24.794 5.496 +QXM O06 O06 O OC -1 6.452 26.485 6.854 +QXM O11 O11 O OC -1 11.174 23.661 7.259 +QXM H2 H2 H H 0 8.537 26.880 4.726 +QXM H4 H4 H H 0 10.732 26.476 4.164 +QXM H6 H6 H H 0 11.816 24.640 4.910 +QXM H8 H8 H H 0 7.629 23.794 7.915 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QXM C10 C[6](C[6]C[6]H)(C[6]C[6]N)(OO)(O){1|H<1>,2|C<3>} +QXM O01 O(C[6]C[6]2O)(O) +QXM O02 O(OC[6]) +QXM C02 C[6](C[6]C[6]OO)(C[6]C[6]C)(NH){1|C<3>,2|H<1>} +QXM C03 C[6](C[6]C[6]H)(C[6]C[6]N)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>} +QXM C04 C(C[6]C[6]2)(O)2 +QXM C07 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<2>} +QXM C08 C[6](C[6]C[6]H)2(H){1|O<1>,1|O<2>,2|C<3>} +QXM C09 C[6](C[6]C[6]OO)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>} +QXM N01 N(C[6]C[6]2)(H) +QXM O05 O(CC[6]O) +QXM O06 O(CC[6]O) +QXM O11 O(C[6]C[6]2O) +QXM H2 H(C[6]C[6]2) +QXM H4 H(C[6]C[6]2) +QXM H6 H(C[6]C[6]2) +QXM H8 H(NC[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QXM FE O02 SING n 1.98 0.06 1.98 0.06 +QXM O11 FE SING n 1.98 0.06 1.98 0.06 +QXM C10 C02 SINGLE n 1.510 0.0147 1.510 0.0147 +QXM C10 C09 SINGLE n 1.498 0.0200 1.498 0.0200 +QXM C10 O11 SINGLE n 1.423 0.0200 1.423 0.0200 +QXM O01 O02 SINGLE n 1.362 0.0200 1.362 0.0200 +QXM C02 C03 SINGLE n 1.382 0.0200 1.382 0.0200 +QXM C02 N01 DOUBLE n 1.282 0.0200 1.282 0.0200 +QXM C03 C04 SINGLE n 1.514 0.0127 1.514 0.0127 +QXM C03 C07 DOUBLE n 1.393 0.0100 1.393 0.0100 +QXM C04 O05 DOUBLE n 1.247 0.0168 1.247 0.0168 +QXM C04 O06 SINGLE n 1.247 0.0168 1.247 0.0168 +QXM C07 C08 SINGLE n 1.383 0.0111 1.383 0.0111 +QXM C08 C09 DOUBLE n 1.329 0.0100 1.329 0.0100 +QXM C10 O01 SINGLE n 1.460 0.0200 1.460 0.0200 +QXM C07 H2 SINGLE n 1.085 0.0150 0.946 0.0200 +QXM C08 H4 SINGLE n 1.085 0.0150 0.945 0.0117 +QXM C09 H6 SINGLE n 1.085 0.0150 0.939 0.0112 +QXM N01 H8 SINGLE n 1.013 0.0120 0.900 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QXM FE O02 O01 109.47 5.0 +QXM FE O11 C10 109.47 5.0 +QXM C02 C10 C09 112.717 3.00 +QXM C02 C10 O11 106.759 3.00 +QXM C02 C10 O01 108.766 3.00 +QXM C09 C10 O11 108.309 1.50 +QXM C09 C10 O01 108.766 3.00 +QXM O11 C10 O01 109.471 3.00 +QXM O02 O01 C10 120.000 3.00 +QXM C10 C02 C03 119.741 3.00 +QXM C10 C02 N01 121.113 3.00 +QXM C03 C02 N01 119.146 3.00 +QXM C02 C03 C04 121.172 3.00 +QXM C02 C03 C07 118.719 2.73 +QXM C04 C03 C07 120.109 2.27 +QXM C03 C04 O05 117.185 3.00 +QXM C03 C04 O06 117.185 3.00 +QXM O05 C04 O06 125.631 2.04 +QXM C03 C07 C08 120.078 1.50 +QXM C03 C07 H2 120.121 1.50 +QXM C08 C07 H2 119.800 3.00 +QXM C07 C08 C09 120.217 1.50 +QXM C07 C08 H4 120.095 3.00 +QXM C09 C08 H4 119.688 1.50 +QXM C10 C09 C08 122.487 3.00 +QXM C10 C09 H6 117.969 3.00 +QXM C08 C09 H6 119.544 1.50 +QXM C02 N01 H8 111.639 3.00 +QXM O02 FE O11 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QXM sp3_sp3_3 O11 C10 O01 O02 60.000 20.0 3 +QXM sp2_sp3_5 N01 C02 C10 O11 -60.000 20.0 6 +QXM sp2_sp3_8 C08 C09 C10 O11 120.000 20.0 6 +QXM sp2_sp2_1 C10 C02 C03 C07 0.000 5.0 1 +QXM sp2_sp2_4 N01 C02 C03 C04 0.000 5.0 1 +QXM sp2_sp2_17 C10 C02 N01 H8 180.000 5.0 2 +QXM sp2_sp2_19 C02 C03 C04 O05 180.000 5.0 2 +QXM sp2_sp2_22 C07 C03 C04 O06 180.000 5.0 2 +QXM sp2_sp2_5 C02 C03 C07 C08 0.000 5.0 1 +QXM sp2_sp2_8 C04 C03 C07 H2 0.000 5.0 1 +QXM sp2_sp2_9 C03 C07 C08 C09 0.000 5.0 1 +QXM sp2_sp2_12 H2 C07 C08 H4 0.000 5.0 1 +QXM sp2_sp2_13 C07 C08 C09 C10 0.000 5.0 1 +QXM sp2_sp2_16 H4 C08 C09 H6 0.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +QXM chir_1 C10 O01 O11 C02 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +QXM plan-1 C02 0.020 +QXM plan-1 C03 0.020 +QXM plan-1 C10 0.020 +QXM plan-1 N01 0.020 +QXM plan-2 C02 0.020 +QXM plan-2 C03 0.020 +QXM plan-2 C04 0.020 +QXM plan-2 C07 0.020 +QXM plan-3 C03 0.020 +QXM plan-3 C04 0.020 +QXM plan-3 O05 0.020 +QXM plan-3 O06 0.020 +QXM plan-4 C03 0.020 +QXM plan-4 C07 0.020 +QXM plan-4 C08 0.020 +QXM plan-4 H2 0.020 +QXM plan-5 C07 0.020 +QXM plan-5 C08 0.020 +QXM plan-5 C09 0.020 +QXM plan-5 H4 0.020 +QXM plan-6 C08 0.020 +QXM plan-6 C09 0.020 +QXM plan-6 C10 0.020 +QXM plan-6 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QXM ring-1 C10 NO +QXM ring-1 C02 NO +QXM ring-1 C03 NO +QXM ring-1 C07 NO +QXM ring-1 C08 NO +QXM ring-1 C09 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QXM acedrg 290 "dictionary generator" +QXM acedrg_database 12 "data source" +QXM rdkit 2019.09.1 "Chemoinformatics tool" +QXM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +QXM servalcat 0.4.62 'optimization tool' diff --git a/r/R0I.cif b/r/R0I.cif index 5e28a3cce7..9dad69d7f0 100644 --- a/r/R0I.cif +++ b/r/R0I.cif @@ -7,111 +7,110 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R0I R0I . NON-POLYMER 63 31 . +R0I R0I . NON-POLYMER 57 31 . data_comp_R0I + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -R0I PT PT PT 6.00 9.824 -35.284 -5.618 9.824 -35.284 -5.618 -R0I C10 C CR66 0 11.670 -37.203 -4.999 11.670 -37.203 -4.999 -R0I C11 C CR15 -1 9.098 -37.023 -7.053 9.098 -37.023 -7.053 -R0I C13 C CR15 0 8.691 -38.101 -8.905 8.691 -38.101 -8.905 -R0I C2 C CR6 0 8.707 -36.618 -2.830 8.707 -36.618 -2.830 -R0I C3 C CR16 0 8.509 -37.898 -2.293 8.509 -37.898 -2.293 -R0I C4 C CR16 0 9.329 -38.937 -2.628 9.329 -38.937 -2.628 -R0I C5 C CR16 0 11.286 -39.785 -3.909 11.286 -39.785 -3.909 -R0I C6 C CR16 0 12.307 -39.568 -4.771 12.307 -39.568 -4.771 -R0I C8 C CR16 0 13.892 -36.690 -6.555 13.892 -36.690 -6.555 -R0I C12 C CR5 0 7.582 -38.189 -8.116 7.582 -38.189 -8.116 -R0I C9A C CH3 0 13.368 -34.202 -6.356 13.368 -34.202 -6.356 -R0I C9 C CR6 0 13.042 -35.642 -6.149 13.042 -35.642 -6.149 -R0I C7 C CR16 0 13.581 -37.985 -6.243 13.581 -37.985 -6.243 -R0I N10 N NR16 -1 11.891 -35.965 -5.538 11.891 -35.965 -5.538 -R0I C6A C CR66 0 12.533 -38.266 -5.346 12.533 -38.266 -5.346 -R0I C1A C CR66 0 10.594 -37.417 -4.086 10.594 -37.417 -4.086 -R0I C4A C CR66 0 10.397 -38.723 -3.533 10.397 -38.723 -3.533 -R0I N1 N NR16 -1 9.728 -36.398 -3.721 9.728 -36.398 -3.721 -R0I C2A C CH3 0 7.832 -35.452 -2.502 7.832 -35.452 -2.502 -R0I CP C C -1 10.361 -33.627 -4.390 10.361 -33.627 -4.390 -R0I N2 N NR5 0 7.862 -37.506 -6.962 7.862 -37.506 -6.962 -R0I N3 N NR5 1 9.612 -37.374 -8.230 9.612 -37.374 -8.230 -R0I C14 C CH3 0 6.987 -37.321 -5.801 6.987 -37.321 -5.801 -R0I C15 C CH3 0 10.945 -37.052 -8.748 10.945 -37.052 -8.748 -R0I C17 C C2 -1 8.506 -34.043 -6.483 8.506 -34.043 -6.483 -R0I C18 C C2 -1 9.727 -33.986 -7.120 9.727 -33.986 -7.120 -R0I C19 C CR5 0 6.405 -38.896 -8.524 6.405 -38.896 -8.524 -R0I C20 C CR15 0 6.301 -40.136 -9.116 6.301 -40.136 -9.116 -R0I N6 N NR15 0 5.139 -38.432 -8.407 5.139 -38.432 -8.407 -R0I N4 N NRD5 0 4.273 -39.340 -8.892 4.273 -39.340 -8.892 -R0I N5 N NRD5 0 4.996 -40.401 -9.333 4.996 -40.401 -9.333 -R0I H1 H H 0 8.798 -38.471 -9.764 8.798 -38.471 -9.764 -R0I H2 H H 0 7.796 -38.031 -1.688 7.796 -38.031 -1.688 -R0I H3 H H 0 9.188 -39.792 -2.252 9.188 -39.792 -2.252 -R0I H4 H H 0 11.160 -40.652 -3.543 11.160 -40.652 -3.543 -R0I H5 H H 0 12.880 -40.280 -5.001 12.880 -40.280 -5.001 -R0I H6 H H 0 14.675 -36.496 -7.043 14.675 -36.496 -7.043 -R0I H7 H H 0 12.548 -33.695 -6.469 12.548 -33.695 -6.469 -R0I H8 H H 0 13.919 -34.103 -7.150 13.919 -34.103 -7.150 -R0I H9 H H 0 13.852 -33.863 -5.585 13.852 -33.863 -5.585 -R0I H10 H H 0 14.069 -38.693 -6.630 14.069 -38.693 -6.630 -R0I H11 H H 0 8.350 -34.635 -2.557 8.350 -34.635 -2.557 -R0I H12 H H 0 7.482 -35.554 -1.604 7.482 -35.554 -1.604 -R0I H13 H H 0 7.097 -35.413 -3.133 7.097 -35.413 -3.133 -R0I H14 H H 0 9.566 -33.197 -4.068 9.566 -33.197 -4.068 -R0I H15 H H 0 10.877 -33.003 -4.903 10.877 -33.003 -4.903 -R0I H16 H H 0 10.881 -33.936 -3.646 10.881 -33.936 -3.646 -R0I H17 H H 0 6.062 -37.314 -6.091 6.062 -37.314 -6.091 -R0I H18 H H 0 7.196 -36.479 -5.369 7.196 -36.479 -5.369 -R0I H19 H H 0 7.123 -38.047 -5.174 7.123 -38.047 -5.174 -R0I H20 H H 0 11.240 -37.758 -9.343 11.240 -37.758 -9.343 -R0I H21 H H 0 11.568 -36.971 -8.010 11.568 -36.971 -8.010 -R0I H22 H H 0 10.910 -36.214 -9.234 10.910 -36.214 -9.234 -R0I H23 H H 0 7.849 -33.443 -6.891 7.849 -33.443 -6.891 -R0I H24 H H 0 9.740 -33.360 -7.873 9.740 -33.360 -7.873 -R0I H27 H H 0 7.016 -40.712 -9.330 7.016 -40.712 -9.330 -R0I H28 H H 0 4.876 -37.654 -8.064 4.876 -37.654 -8.064 +R0I PT PT PT PT 6.00 10.422 -37.040 -6.131 +R0I C10 C10 C CR66 0 11.807 -39.304 -6.279 +R0I C11 C11 C CSP -1 9.340 -37.530 -7.908 +R0I C13 C13 C CR15 0 9.250 -38.524 -9.868 +R0I C2 C2 C CR6 0 8.622 -38.947 -4.523 +R0I C3 C3 C CR16 0 8.166 -40.282 -4.447 +R0I C4 C4 C CR16 0 8.912 -41.284 -4.980 +R0I C5 C5 C CR16 0 10.962 -42.008 -6.169 +R0I C6 C6 C CR16 0 12.125 -41.706 -6.753 +R0I C8 C8 C CR16 0 14.204 -38.718 -7.465 +R0I C12 C12 C CR5 0 7.962 -38.550 -9.327 +R0I C9A C9A C CH3 0 13.826 -36.276 -6.942 +R0I C9 C9 C CR6 0 13.387 -37.714 -6.899 +R0I C7 C7 C CR16 0 13.805 -40.016 -7.428 +R0I N10 N10 N NRD6 -1 12.212 -37.999 -6.331 +R0I C6A C6A C CR66 0 12.589 -40.358 -6.827 +R0I C1A C1A C CR66 0 10.541 -39.633 -5.646 +R0I C4A C4A C CR66 0 10.135 -40.994 -5.598 +R0I N1 N1 N NRD6 -1 9.778 -38.631 -5.111 +R0I C2A C2A C CH3 0 7.797 -37.838 -3.932 +R0I CP CP C CH3 -1 11.298 -36.521 -4.301 +R0I N2 N2 N NH0 0 8.026 -37.739 -8.229 +R0I N3 N3 N NH0 1 9.943 -37.664 -9.126 +R0I C14 C14 C CH3 0 6.850 -37.145 -7.532 +R0I C15 C15 C CH3 0 11.188 -37.007 -9.585 +R0I C17 C17 C CSP -1 9.402 -35.283 -5.911 +R0I C18 C18 C CSP -1 10.366 -35.061 -6.623 +R0I C19 C19 C CR5 0 6.847 -39.238 -9.897 +R0I C20 C20 C CR15 0 6.260 -39.060 -11.129 +R0I N6 N6 N NR15 0 6.147 -40.215 -9.280 +R0I N4 N4 N NRD5 0 5.160 -40.645 -10.088 +R0I N5 N5 N NRD5 0 5.231 -39.925 -11.239 +R0I H1 H1 H H 0 9.536 -38.945 -10.663 +R0I H2 H2 H H 0 7.343 -40.473 -4.028 +R0I H3 H3 H H 0 8.611 -42.180 -4.929 +R0I H4 H4 H H 0 10.681 -42.906 -6.130 +R0I H5 H5 H H 0 12.655 -42.394 -7.118 +R0I H6 H6 H H 0 15.024 -38.483 -7.867 +R0I H7 H7 H H 0 13.055 -35.696 -6.932 +R0I H8 H8 H H 0 14.333 -36.108 -7.752 +R0I H9 H9 H H 0 14.381 -36.080 -6.173 +R0I H10 H10 H H 0 14.353 -40.692 -7.801 +R0I H11 H11 H H 0 8.315 -37.023 -3.890 +R0I H12 H12 H H 0 7.519 -38.079 -3.035 +R0I H13 H13 H H 0 7.009 -37.690 -4.475 +R0I H14 H14 H H 0 10.622 -36.255 -3.696 +R0I H15 H15 H H 0 11.899 -35.804 -4.434 +R0I H16 H16 H H 0 11.764 -37.261 -3.946 +R0I H17 H17 H H 0 6.119 -37.035 -8.162 +R0I H18 H18 H H 0 7.086 -36.280 -7.165 +R0I H19 H19 H H 0 6.568 -37.735 -6.815 +R0I H20 H20 H H 0 11.883 -37.674 -9.709 +R0I H21 H21 H H 0 11.477 -36.362 -8.922 +R0I H22 H22 H H 0 11.024 -36.550 -10.426 +R0I H23 H23 H H 0 8.625 -34.791 -5.750 +R0I H24 H24 H H 0 10.742 -34.265 -6.940 +R0I H27 H27 H H 0 6.526 -38.443 -11.790 +R0I H28 H28 H H 0 6.286 -40.553 -8.469 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -R0I C10 C[6,6a](C[6a,6a]C[6a,6a]N[6a])(C[6,6a]C[6a]C[6])(N[6]C[6]H){1|C<4>,3|H<1>,4|C<3>} -R0I C11 C[5](N[5]C[5]C)2(H){1|C<3>,1|H<1>} -R0I C13 C[5](C[5]C[5a]N[5])(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} -R0I C2 C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} -R0I C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){1|H<1>,2|C<3>} -R0I C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} -R0I C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<3>,3|C<3>} -R0I C6 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>} -R0I C8 C[6](C[6]C[6,6a]H)(C[6]N[6]C)(H){1|H<1>,2|C<3>} -R0I C12 C[5](C[5a]C[5a]N[5a])(C[5]N[5]H)(N[5]C[5]C){1|C<4>,2|N<2>,3|H<1>} -R0I C9A C(C[6]C[6]N[6])(H)3 -R0I C9 C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3){1|H<1>,2|C<3>} -R0I C7 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>} -R0I N10 N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]C)(H){1|H<1>,1|N<3>,3|C<3>} -R0I C6A C[6,6a](C[6,6a]C[6a,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<3>,2|C<3>,3|H<1>} -R0I C1A C[6a,6a](C[6,6a]C[6,6a]N[6])(C[6a,6a]C[6a]2)(N[6a]C[6a]H){1|C<4>,3|H<1>,4|C<3>} -R0I C4A C[6a,6a](C[6a,6a]C[6,6a]N[6a])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,3|H<1>} -R0I N1 N[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<3>,3|C<3>} +R0I C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R0I C11 C[5](N[5]C[5]C)2{1|C<3>,1|H<1>} +R0I C13 C[5](C[5]C[5a]N[5])(N[5]C[5]C)(H){1|C<3>,1|C<4>,1|N<3>} +R0I C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +R0I C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +R0I C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +R0I C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R0I C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R0I C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +R0I C12 C[5](C[5a]C[5a]N[5a])(C[5]N[5]H)(N[5]C[5]C){1|C<4>,2|H<1>,2|N<2>} +R0I C9A C(C[6a]C[6a]N[6a])(H)3 +R0I C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +R0I C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +R0I N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +R0I C6A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R0I C1A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R0I C4A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R0I N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} R0I C2A C(C[6a]C[6a]N[6a])(H)3 -R0I CP C(H)4 -R0I N2 N[5](C[5]C[5a]C[5])(C[5]N[5]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>} -R0I N3 N[5](C[5]C[5]H)(C[5]N[5]H)(CH3){1|C<3>,1|C<4>} +R0I CP C(H)3 +R0I N2 N[5](C[5]C[5a]C[5])(C[5]N[5])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R0I N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<3>,1|C<4>} R0I C14 C(N[5]C[5]2)(H)3 R0I C15 C(N[5]C[5]2)(H)3 -R0I C17 C(CHH)(H)2 -R0I C18 C(CHH)(H)2 -R0I C19 C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R0I C17 C(CH)(H) +R0I C18 C(CH)(H) +R0I C19 C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a]H){1|C<2>,1|C<4>,1|H<1>,1|N<3>} R0I C20 C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<3>} R0I N6 N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<3>} R0I N4 N[5a](N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} @@ -120,26 +119,26 @@ R0I H1 H(C[5]C[5]N[5]) R0I H2 H(C[6a]C[6a]2) R0I H3 H(C[6a]C[6a,6a]C[6a]) R0I H4 H(C[6a]C[6a,6a]C[6a]) -R0I H5 H(C[6a]C[6,6a]C[6a]) -R0I H6 H(C[6]C[6]2) -R0I H7 H(CC[6]HH) -R0I H8 H(CC[6]HH) -R0I H9 H(CC[6]HH) -R0I H10 H(C[6]C[6,6a]C[6]) +R0I H5 H(C[6a]C[6a,6a]C[6a]) +R0I H6 H(C[6a]C[6a]2) +R0I H7 H(CC[6a]HH) +R0I H8 H(CC[6a]HH) +R0I H9 H(CC[6a]HH) +R0I H10 H(C[6a]C[6a,6a]C[6a]) R0I H11 H(CC[6a]HH) R0I H12 H(CC[6a]HH) R0I H13 H(CC[6a]HH) -R0I H14 H(CH3) -R0I H15 H(CH3) -R0I H16 H(CH3) +R0I H14 H(CHH) +R0I H15 H(CHH) +R0I H16 H(CHH) R0I H17 H(CN[5]HH) R0I H18 H(CN[5]HH) R0I H19 H(CN[5]HH) R0I H20 H(CN[5]HH) R0I H21 H(CN[5]HH) R0I H22 H(CN[5]HH) -R0I H23 H(CCH) -R0I H24 H(CCH) +R0I H23 H(CC) +R0I H24 H(CC) R0I H27 H(C[5a]C[5a]N[5a]) R0I H28 H(N[5a]C[5a]N[5a]) @@ -147,74 +146,74 @@ loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R0I C11 PT SING n 2.117 0.087 2.117 0.087 -R0I N10 PT SING n 2.079 0.079 2.079 0.079 -R0I N1 PT SING n 2.079 0.079 2.079 0.079 -R0I PT C17 SING n 2.117 0.087 2.117 0.087 -R0I PT C18 SING n 2.117 0.087 2.117 0.087 -R0I PT CP SING n 2.117 0.087 2.117 0.087 -R0I C10 N10 SINGLE n 1.364 0.0100 1.364 0.0100 -R0I C10 C6A SINGLE y 1.399 0.0123 1.399 0.0123 -R0I C10 C1A DOUBLE y 1.420 0.0158 1.420 0.0158 -R0I C11 N2 SINGLE y 1.327 0.0100 1.327 0.0100 -R0I C11 N3 DOUBLE y 1.324 0.0165 1.324 0.0165 -R0I C13 C12 DOUBLE y 1.367 0.0119 1.367 0.0119 -R0I C13 N3 SINGLE y 1.355 0.0200 1.355 0.0200 -R0I C2 C3 DOUBLE y 1.393 0.0114 1.393 0.0114 -R0I C2 N1 SINGLE y 1.367 0.0100 1.367 0.0100 -R0I C2 C2A SINGLE n 1.493 0.0100 1.493 0.0100 -R0I C3 C4 SINGLE y 1.361 0.0100 1.361 0.0100 -R0I C4 C4A DOUBLE y 1.407 0.0140 1.407 0.0140 -R0I C5 C6 DOUBLE y 1.348 0.0119 1.348 0.0119 -R0I C5 C4A SINGLE y 1.430 0.0112 1.430 0.0112 -R0I C6 C6A SINGLE y 1.433 0.0124 1.433 0.0124 -R0I C8 C9 DOUBLE n 1.403 0.0100 1.403 0.0100 -R0I C8 C7 SINGLE n 1.363 0.0100 1.363 0.0100 -R0I C12 N2 SINGLE y 1.361 0.0178 1.361 0.0178 +R0I C11 PT SING n 2.08 0.03 2.08 0.03 +R0I N10 PT SING n 1.97 0.05 1.97 0.05 +R0I N1 PT SING n 1.97 0.05 1.97 0.05 +R0I PT C17 SING n 2.04 0.03 2.04 0.03 +R0I PT C18 SING n 2.04 0.03 2.04 0.03 +R0I PT CP SING n 2.08 0.03 2.08 0.03 +R0I C10 N10 SINGLE y 1.361 0.0143 1.361 0.0143 +R0I C10 C6A SINGLE y 1.417 0.0164 1.417 0.0164 +R0I C10 C1A DOUBLE y 1.447 0.0120 1.447 0.0120 +R0I C11 N2 SINGLE n 1.362 0.0113 1.362 0.0113 +R0I C11 N3 DOUBLE n 1.362 0.0113 1.362 0.0113 +R0I C13 C12 DOUBLE n 1.409 0.0200 1.409 0.0200 +R0I C13 N3 SINGLE n 1.336 0.0200 1.336 0.0200 +R0I C2 C3 DOUBLE y 1.413 0.0132 1.413 0.0132 +R0I C2 N1 SINGLE y 1.331 0.0100 1.331 0.0100 +R0I C2 C2A SINGLE n 1.500 0.0135 1.500 0.0135 +R0I C3 C4 SINGLE y 1.360 0.0100 1.360 0.0100 +R0I C4 C4A DOUBLE y 1.403 0.0144 1.403 0.0144 +R0I C5 C6 DOUBLE y 1.341 0.0158 1.341 0.0158 +R0I C5 C4A SINGLE y 1.430 0.0157 1.430 0.0157 +R0I C6 C6A SINGLE y 1.430 0.0157 1.430 0.0157 +R0I C8 C9 DOUBLE y 1.413 0.0132 1.413 0.0132 +R0I C8 C7 SINGLE y 1.360 0.0100 1.360 0.0100 +R0I C12 N2 SINGLE n 1.361 0.0131 1.361 0.0131 R0I C12 C19 SINGLE n 1.421 0.0200 1.421 0.0200 -R0I C9A C9 SINGLE n 1.490 0.0100 1.490 0.0100 -R0I C9 N10 SINGLE n 1.338 0.0100 1.338 0.0100 -R0I C7 C6A DOUBLE n 1.402 0.0109 1.402 0.0109 -R0I C1A C4A SINGLE y 1.424 0.0117 1.424 0.0117 -R0I C1A N1 SINGLE y 1.375 0.0200 1.375 0.0200 -R0I N2 C14 SINGLE n 1.464 0.0104 1.464 0.0104 -R0I N3 C15 SINGLE n 1.465 0.0153 1.465 0.0153 -R0I C17 C18 DOUBLE n 1.357 0.0200 1.357 0.0200 +R0I C9A C9 SINGLE n 1.500 0.0135 1.500 0.0135 +R0I C9 N10 SINGLE y 1.331 0.0100 1.331 0.0100 +R0I C7 C6A DOUBLE y 1.403 0.0144 1.403 0.0144 +R0I C1A C4A SINGLE y 1.417 0.0164 1.417 0.0164 +R0I C1A N1 SINGLE y 1.361 0.0143 1.361 0.0143 +R0I N2 C14 SINGLE n 1.483 0.0200 1.483 0.0200 +R0I N3 C15 SINGLE n 1.483 0.0200 1.483 0.0200 +R0I C17 C18 DOUBLE n 1.217 0.0200 1.217 0.0200 R0I C19 C20 DOUBLE y 1.381 0.0200 1.381 0.0200 R0I C19 N6 SINGLE y 1.352 0.0100 1.352 0.0100 R0I C20 N5 SINGLE y 1.350 0.0131 1.350 0.0131 R0I N6 N4 SINGLE y 1.344 0.0100 1.344 0.0100 R0I N4 N5 DOUBLE y 1.355 0.0200 1.355 0.0200 -R0I C13 H1 SINGLE n 1.085 0.0150 0.941 0.0101 +R0I C13 H1 SINGLE n 1.085 0.0150 0.943 0.0180 R0I C3 H2 SINGLE n 1.085 0.0150 0.943 0.0169 -R0I C4 H3 SINGLE n 1.085 0.0150 0.944 0.0183 -R0I C5 H4 SINGLE n 1.085 0.0150 0.949 0.0200 -R0I C6 H5 SINGLE n 1.085 0.0150 0.943 0.0111 -R0I C8 H6 SINGLE n 1.085 0.0150 0.942 0.0164 -R0I C9A H7 SINGLE n 1.092 0.0100 0.971 0.0157 -R0I C9A H8 SINGLE n 1.092 0.0100 0.971 0.0157 -R0I C9A H9 SINGLE n 1.092 0.0100 0.971 0.0157 -R0I C7 H10 SINGLE n 1.085 0.0150 0.943 0.0149 +R0I C4 H3 SINGLE n 1.085 0.0150 0.947 0.0200 +R0I C5 H4 SINGLE n 1.085 0.0150 0.942 0.0181 +R0I C6 H5 SINGLE n 1.085 0.0150 0.942 0.0181 +R0I C8 H6 SINGLE n 1.085 0.0150 0.943 0.0169 +R0I C9A H7 SINGLE n 1.092 0.0100 0.969 0.0191 +R0I C9A H8 SINGLE n 1.092 0.0100 0.969 0.0191 +R0I C9A H9 SINGLE n 1.092 0.0100 0.969 0.0191 +R0I C7 H10 SINGLE n 1.085 0.0150 0.947 0.0200 R0I C2A H11 SINGLE n 1.092 0.0100 0.969 0.0191 R0I C2A H12 SINGLE n 1.092 0.0100 0.969 0.0191 R0I C2A H13 SINGLE n 1.092 0.0100 0.969 0.0191 -R0I CP H14 SINGLE n 1.092 0.0100 0.959 0.0100 -R0I CP H15 SINGLE n 1.092 0.0100 0.959 0.0100 -R0I CP H16 SINGLE n 1.092 0.0100 0.959 0.0100 -R0I C14 H17 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C14 H18 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C14 H19 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C15 H20 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C15 H21 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C15 H22 SINGLE n 1.092 0.0100 0.969 0.0154 -R0I C17 H23 SINGLE n 1.085 0.0150 0.979 0.0200 -R0I C18 H24 SINGLE n 1.085 0.0150 0.979 0.0200 +R0I CP H14 SINGLE n 1.092 0.0100 0.945 0.0129 +R0I CP H15 SINGLE n 1.092 0.0100 0.945 0.0129 +R0I CP H16 SINGLE n 1.092 0.0100 0.945 0.0129 +R0I C14 H17 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C14 H18 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C14 H19 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C15 H20 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C15 H21 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C15 H22 SINGLE n 1.092 0.0100 0.971 0.0160 +R0I C17 H23 SINGLE n 1.044 0.0220 0.932 0.0200 +R0I C18 H24 SINGLE n 1.044 0.0220 0.932 0.0200 R0I C20 H27 SINGLE n 1.085 0.0150 0.943 0.0200 R0I N6 H28 SINGLE n 1.013 0.0120 0.890 0.0200 @@ -225,91 +224,93 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R0I N10 C10 C6A 119.688 1.50 -R0I N10 C10 C1A 120.288 1.56 -R0I C6A C10 C1A 120.024 2.51 -R0I N2 C11 N3 108.584 1.88 -R0I C12 C13 N3 107.472 1.50 -R0I C12 C13 H1 126.600 1.50 -R0I N3 C13 H1 125.928 1.62 -R0I C3 C2 N1 119.615 1.50 -R0I C3 C2 C2A 123.122 3.00 -R0I N1 C2 C2A 117.263 1.50 -R0I C2 C3 C4 120.454 1.83 -R0I C2 C3 H2 118.861 3.00 -R0I C4 C3 H2 120.685 1.50 -R0I C3 C4 C4A 119.344 1.50 -R0I C3 C4 H3 120.346 1.50 -R0I C4A C4 H3 120.310 1.50 -R0I C6 C5 C4A 121.309 1.50 -R0I C6 C5 H4 119.446 1.50 -R0I C4A C5 H4 119.246 1.50 -R0I C5 C6 C6A 121.084 1.50 -R0I C5 C6 H5 119.587 1.50 -R0I C6A C6 H5 119.329 1.50 -R0I C9 C8 C7 120.404 1.50 -R0I C9 C8 H6 119.442 1.50 -R0I C7 C8 H6 120.154 1.50 -R0I C13 C12 N2 107.550 1.50 -R0I C13 C12 C19 125.723 3.00 -R0I N2 C12 C19 126.726 3.00 -R0I C9 C9A H7 109.625 1.50 -R0I C9 C9A H8 109.625 1.50 -R0I C9 C9A H9 109.625 1.50 -R0I H7 C9A H8 109.328 2.26 -R0I H7 C9A H9 109.328 2.26 -R0I H8 C9A H9 109.328 2.26 -R0I C8 C9 C9A 122.934 1.50 -R0I C8 C9 N10 118.267 1.50 -R0I C9A C9 N10 118.799 1.50 -R0I C8 C7 C6A 120.354 1.50 -R0I C8 C7 H10 119.912 1.50 -R0I C6A C7 H10 119.734 1.50 -R0I C10 N10 C9 123.458 1.50 -R0I C10 C6A C6 118.679 1.50 -R0I C10 C6A C7 117.829 1.50 -R0I C6 C6A C7 123.492 2.92 -R0I C10 C1A C4A 119.404 1.50 -R0I C10 C1A N1 120.812 3.00 -R0I C4A C1A N1 119.784 1.99 -R0I C4 C4A C5 121.016 1.50 -R0I C4 C4A C1A 119.483 1.50 -R0I C5 C4A C1A 119.501 1.50 -R0I C2 N1 C1A 121.319 1.50 -R0I C2 C2A H11 109.394 1.50 -R0I C2 C2A H12 109.394 1.50 -R0I C2 C2A H13 109.394 1.50 +R0I PT C17 C18 180.00 5.0 +R0I PT C17 H23 180.00 5.0 +R0I PT C18 C17 180.00 5.0 +R0I PT C18 H24 180.00 5.0 +R0I PT CP H14 109.47 5.0 +R0I PT CP H15 109.47 5.0 +R0I PT CP H16 109.47 5.0 +R0I N10 C10 C6A 122.380 1.50 +R0I N10 C10 C1A 118.453 1.50 +R0I C6A C10 C1A 119.168 1.50 +R0I N2 C11 N3 105.630 3.00 +R0I C12 C13 N3 107.182 1.50 +R0I C12 C13 H1 126.800 1.50 +R0I N3 C13 H1 126.018 2.56 +R0I C3 C2 N1 121.659 1.50 +R0I C3 C2 C2A 120.983 1.50 +R0I N1 C2 C2A 117.358 1.50 +R0I C2 C3 C4 119.769 1.50 +R0I C2 C3 H2 119.839 1.50 +R0I C4 C3 H2 120.391 1.50 +R0I C3 C4 C4A 120.030 1.50 +R0I C3 C4 H3 120.126 1.50 +R0I C4A C4 H3 119.844 1.50 +R0I C6 C5 C4A 121.167 1.50 +R0I C6 C5 H4 119.635 1.50 +R0I C4A C5 H4 119.198 1.50 +R0I C5 C6 C6A 121.167 1.50 +R0I C5 C6 H5 119.635 1.50 +R0I C6A C6 H5 119.198 1.50 +R0I C9 C8 C7 119.769 1.50 +R0I C9 C8 H6 119.839 1.50 +R0I C7 C8 H6 120.391 1.50 +R0I C13 C12 N2 106.567 2.13 +R0I C13 C12 C19 126.689 3.00 +R0I N2 C12 C19 126.744 3.00 +R0I C9 C9A H7 109.746 1.51 +R0I C9 C9A H8 109.746 1.51 +R0I C9 C9A H9 109.746 1.51 +R0I H7 C9A H8 109.327 3.00 +R0I H7 C9A H9 109.327 3.00 +R0I H8 C9A H9 109.327 3.00 +R0I C8 C9 C9A 120.983 1.50 +R0I C8 C9 N10 121.659 1.50 +R0I C9A C9 N10 117.358 1.50 +R0I C8 C7 C6A 120.030 1.50 +R0I C8 C7 H10 120.126 1.50 +R0I C6A C7 H10 119.844 1.50 +R0I C10 N10 C9 118.821 1.50 +R0I C10 C6A C6 119.665 1.50 +R0I C10 C6A C7 117.340 1.50 +R0I C6 C6A C7 122.995 1.50 +R0I C10 C1A C4A 119.168 1.50 +R0I C10 C1A N1 118.453 1.50 +R0I C4A C1A N1 122.380 1.50 +R0I C4 C4A C5 122.995 1.50 +R0I C4 C4A C1A 117.340 1.50 +R0I C5 C4A C1A 119.665 1.50 +R0I C2 N1 C1A 118.821 1.50 +R0I C2 C2A H11 109.746 1.51 +R0I C2 C2A H12 109.746 1.51 +R0I C2 C2A H13 109.746 1.51 R0I H11 C2A H12 109.327 3.00 R0I H11 C2A H13 109.327 3.00 R0I H12 C2A H13 109.327 3.00 -R0I H14 CP H15 109.471 1.50 -R0I PT CP H15 109.471 1.50 -R0I H14 CP H16 109.471 1.50 -R0I PT CP H14 109.471 1.50 -R0I H15 CP H16 109.471 1.50 -R0I PT CP H16 109.471 1.50 -R0I C11 N2 C12 108.366 3.00 -R0I C11 N2 C14 125.295 2.19 -R0I C12 N2 C14 126.338 3.00 -R0I C11 N3 C13 108.028 1.75 -R0I C11 N3 C15 126.405 2.41 -R0I C13 N3 C15 125.567 3.00 -R0I N2 C14 H17 109.479 1.50 -R0I N2 C14 H18 109.479 1.50 -R0I N2 C14 H19 109.479 1.50 +R0I H14 CP H15 109.471 3.00 +R0I H14 CP H16 109.471 3.00 +R0I H15 CP H16 109.471 3.00 +R0I C11 N2 C12 109.364 3.00 +R0I C11 N2 C14 125.114 3.00 +R0I C12 N2 C14 125.522 1.70 +R0I C11 N3 C13 111.257 3.00 +R0I C11 N3 C15 124.716 3.00 +R0I C13 N3 C15 124.026 1.61 +R0I N2 C14 H17 109.662 2.91 +R0I N2 C14 H18 109.662 2.91 +R0I N2 C14 H19 109.662 2.91 R0I H17 C14 H18 109.447 1.93 R0I H17 C14 H19 109.447 1.93 R0I H18 C14 H19 109.447 1.93 -R0I N3 C15 H20 109.482 1.50 -R0I N3 C15 H21 109.482 1.50 -R0I N3 C15 H22 109.482 1.50 +R0I N3 C15 H20 109.806 3.00 +R0I N3 C15 H21 109.806 3.00 +R0I N3 C15 H22 109.806 3.00 R0I H20 C15 H21 109.447 1.93 R0I H20 C15 H22 109.447 1.93 R0I H21 C15 H22 109.447 1.93 -R0I C18 C17 H23 120.576 3.00 -R0I PT C17 H23 195.000 3.00 -R0I C17 C18 H24 120.576 3.00 -R0I PT C18 H24 195.000 3.00 +R0I C18 C17 H23 140.377 3.00 +R0I C17 C18 H24 140.377 3.00 R0I C12 C19 C20 129.677 3.00 R0I C12 C19 N6 123.153 3.00 R0I C20 C19 N6 107.170 3.00 @@ -321,17 +322,21 @@ R0I C19 N6 H28 127.709 3.00 R0I N4 N6 H28 122.969 3.00 R0I N6 N4 N5 106.711 1.50 R0I C20 N5 N4 107.751 1.50 -R0I C11 PT N10 90.0 5.0 -R0I C11 PT C17 90.0 5.0 -R0I C11 PT C18 90.0 5.0 -R0I C11 PT N1 90.0 5.0 -R0I C11 PT CP 180.0 5.0 -R0I PT C17 C18 45.0 5.0 -R0I PT C18 C17 45.0 5.0 -R0I N10 PT CP 90.0 5.0 -R0I C17 PT CP 90.0 5.0 -R0I C18 PT CP 90.0 5.0 -R0I N1 PT CP 90.0 5.0 +R0I C11 PT N1 88.6 6.596 +R0I C11 PT N10 88.6 6.596 +R0I C11 PT C17 91.459 5.734 +R0I C11 PT C18 91.459 5.734 +R0I C11 PT CP 179.999 7.946 +R0I N1 PT N10 85.609 7.163 +R0I N1 PT C17 92.416 5.964 +R0I N1 PT C18 180.0 6.981 +R0I N1 PT CP 88.6 6.596 +R0I N10 PT C17 180.0 6.981 +R0I N10 PT C18 92.416 5.964 +R0I N10 PT CP 88.6 6.596 +R0I C17 PT C18 89.51 4.567 +R0I C17 PT CP 91.459 5.734 +R0I C18 PT CP 91.459 5.734 loop_ _chem_comp_tor.comp_id @@ -346,130 +351,165 @@ _chem_comp_tor.period R0I const_21 C6A C10 N10 C9 0.000 0.0 1 R0I const_sp2_sp2_1 N10 C10 C6A C7 0.000 0.0 1 R0I const_sp2_sp2_4 C1A C10 C6A C6 0.000 0.0 1 -R0I const_82 C6A C10 C1A C4A 0.000 0.0 1 -R0I const_85 N10 C10 C1A N1 0.000 0.0 1 -R0I sp2_sp3_7 C8 C9 C9A H7 150.000 10.0 6 -R0I const_25 C8 C9 N10 C10 0.000 0.0 1 -R0I const_37 C10 C6A C7 C8 0.000 0.0 1 -R0I const_40 C6 C6A C7 H10 0.000 0.0 1 +R0I const_72 C6A C10 C1A C4A 0.000 0.0 1 +R0I const_75 N10 C10 C1A N1 0.000 0.0 1 +R0I sp2_sp3_7 C8 C9 C9A H7 150.000 20.0 6 +R0I const_23 C8 C9 N10 C10 0.000 0.0 1 +R0I const_33 C10 C6A C7 C8 0.000 0.0 1 +R0I const_36 C6 C6A C7 H10 0.000 0.0 1 R0I const_17 C10 C1A C4A C5 0.000 0.0 1 R0I const_20 N1 C1A C4A C4 0.000 0.0 1 -R0I const_78 C4A C1A N1 C2 0.000 0.0 1 -R0I const_41 N3 C11 N2 C12 0.000 0.0 1 -R0I const_86 N2 C11 N3 C13 0.000 0.0 1 -R0I sp2_sp3_13 C11 N2 C14 H17 150.000 10.0 6 -R0I sp2_sp3_19 C11 N3 C15 H20 150.000 10.0 6 -R0I sp2_sp2_98 H23 C17 C18 H24 180.000 5 2 -R0I const_57 N6 C19 C20 N5 0.000 0.0 1 -R0I const_60 C12 C19 C20 H27 0.000 0.0 1 -R0I const_102 C20 C19 N6 N4 0.000 0.0 1 -R0I const_105 C12 C19 N6 H28 0.000 0.0 1 -R0I const_61 C19 C20 N5 N4 0.000 0.0 1 -R0I const_64 N5 N4 N6 C19 0.000 0.0 1 -R0I const_63 N6 N4 N5 C20 0.000 0.0 1 -R0I const_53 C12 C13 N3 C11 0.000 0.0 1 -R0I const_56 H1 C13 N3 C15 0.000 0.0 1 -R0I const_49 N2 C12 C13 N3 0.000 0.0 1 -R0I const_52 C19 C12 C13 H1 0.000 0.0 1 -R0I const_90 C3 C2 N1 C1A 0.000 0.0 1 -R0I sp2_sp3_1 C3 C2 C2A H11 150.000 10.0 6 -R0I const_66 N1 C2 C3 C4 0.000 0.0 1 -R0I const_69 C2A C2 C3 H2 0.000 0.0 1 -R0I const_70 C2 C3 C4 C4A 0.000 0.0 1 -R0I const_73 H2 C3 C4 H3 0.000 0.0 1 -R0I const_74 C3 C4 C4A C1A 0.000 0.0 1 -R0I const_77 H3 C4 C4A C5 0.000 0.0 1 +R0I const_70 C4A C1A N1 C2 0.000 0.0 1 +R0I other_tor_2 N3 C11 N2 C14 180.000 20.0 1 +R0I other_tor_4 N2 C11 N3 C15 180.000 20.0 1 +R0I sp2_sp3_13 C11 N2 C14 H17 150.000 20.0 6 +R0I sp2_sp3_19 C11 N3 C15 H20 150.000 20.0 6 +R0I other_tor_5 H23 C17 C18 H24 180.000 20.0 1 +R0I const_49 N6 C19 C20 N5 0.000 0.0 1 +R0I const_52 C12 C19 C20 H27 0.000 0.0 1 +R0I const_82 C20 C19 N6 N4 0.000 0.0 1 +R0I const_85 C12 C19 N6 H28 0.000 0.0 1 +R0I const_53 C19 C20 N5 N4 0.000 0.0 1 +R0I const_56 N5 N4 N6 C19 0.000 0.0 1 +R0I const_55 N6 N4 N5 C20 0.000 0.0 1 +R0I sp2_sp2_45 C12 C13 N3 C11 0.000 5.0 1 +R0I sp2_sp2_48 H1 C13 N3 C15 0.000 5.0 1 +R0I sp2_sp2_41 N2 C12 C13 N3 0.000 5.0 1 +R0I sp2_sp2_44 C19 C12 C13 H1 0.000 5.0 1 +R0I const_76 C3 C2 N1 C1A 0.000 0.0 1 +R0I sp2_sp3_1 C3 C2 C2A H11 150.000 20.0 6 +R0I const_58 N1 C2 C3 C4 0.000 0.0 1 +R0I const_61 C2A C2 C3 H2 0.000 0.0 1 +R0I const_62 C2 C3 C4 C4A 0.000 0.0 1 +R0I const_65 H2 C3 C4 H3 0.000 0.0 1 +R0I const_66 C3 C4 C4A C1A 0.000 0.0 1 +R0I const_69 H3 C4 C4A C5 0.000 0.0 1 R0I const_13 C1A C4A C5 C6 0.000 0.0 1 R0I const_16 C4 C4A C5 H4 0.000 0.0 1 R0I const_sp2_sp2_9 C4A C5 C6 C6A 0.000 0.0 1 R0I const_12 H4 C5 C6 H5 0.000 0.0 1 R0I const_sp2_sp2_5 C5 C6 C6A C10 0.000 0.0 1 R0I const_sp2_sp2_8 H5 C6 C6A C7 0.000 0.0 1 -R0I const_29 C7 C8 C9 N10 0.000 0.0 1 -R0I const_32 H6 C8 C9 C9A 0.000 0.0 1 -R0I const_33 C6A C7 C8 C9 0.000 0.0 1 -R0I const_36 H10 C7 C8 H6 0.000 0.0 1 -R0I const_45 C13 C12 N2 C11 0.000 0.0 1 -R0I const_48 C19 C12 N2 C14 0.000 0.0 1 -R0I sp2_sp2_94 C13 C12 C19 C20 180.000 20 2 -R0I sp2_sp2_97 N2 C12 C19 N6 180.000 20 2 +R0I const_25 C7 C8 C9 N10 0.000 0.0 1 +R0I const_28 H6 C8 C9 C9A 0.000 0.0 1 +R0I const_29 C6A C7 C8 C9 0.000 0.0 1 +R0I const_32 H10 C7 C8 H6 0.000 0.0 1 +R0I sp2_sp2_37 C13 C12 N2 C11 0.000 5.0 1 +R0I sp2_sp2_40 C19 C12 N2 C14 0.000 5.0 1 +R0I sp2_sp2_78 C13 C12 C19 C20 180.000 5.0 2 +R0I sp2_sp2_81 N2 C12 C19 N6 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R0I plan-1 C10 0.020 -R0I plan-1 C1A 0.020 -R0I plan-1 C4 0.020 -R0I plan-1 C4A 0.020 -R0I plan-1 C5 0.020 -R0I plan-1 C6 0.020 -R0I plan-1 C6A 0.020 -R0I plan-1 C7 0.020 -R0I plan-1 H4 0.020 -R0I plan-1 H5 0.020 -R0I plan-1 N1 0.020 -R0I plan-1 N10 0.020 -R0I plan-2 C10 0.020 -R0I plan-2 C1A 0.020 -R0I plan-2 C2 0.020 -R0I plan-2 C2A 0.020 -R0I plan-2 C3 0.020 -R0I plan-2 C4 0.020 -R0I plan-2 C4A 0.020 -R0I plan-2 C5 0.020 -R0I plan-2 H2 0.020 -R0I plan-2 H3 0.020 -R0I plan-2 N1 0.020 -R0I plan-3 C11 0.020 -R0I plan-3 C12 0.020 -R0I plan-3 C13 0.020 -R0I plan-3 C14 0.020 -R0I plan-3 C15 0.020 -R0I plan-3 C19 0.020 -R0I plan-3 H1 0.020 -R0I plan-3 N2 0.020 -R0I plan-3 N3 0.020 -R0I plan-4 C12 0.020 -R0I plan-4 C19 0.020 -R0I plan-4 C20 0.020 -R0I plan-4 H27 0.020 -R0I plan-4 H28 0.020 -R0I plan-4 N4 0.020 -R0I plan-4 N5 0.020 -R0I plan-4 N6 0.020 -R0I plan-5 C7 0.020 -R0I plan-5 C8 0.020 -R0I plan-5 C9 0.020 -R0I plan-5 H6 0.020 -R0I plan-6 C8 0.020 -R0I plan-6 C9 0.020 -R0I plan-6 C9A 0.020 -R0I plan-6 N10 0.020 -R0I plan-7 C6A 0.020 -R0I plan-7 C7 0.020 -R0I plan-7 C8 0.020 -R0I plan-7 H10 0.020 -R0I plan-8 C10 0.020 -R0I plan-8 C9 0.020 -R0I plan-8 N10 0.020 -R0I plan-9 PT 0.020 -R0I plan-9 C17 0.020 -R0I plan-9 C18 0.020 -R0I plan-9 H23 0.020 -R0I plan-10 PT 0.020 -R0I plan-10 C17 0.020 -R0I plan-10 C18 0.020 -R0I plan-10 H24 0.020 +R0I plan-1 C10 0.020 +R0I plan-1 C1A 0.020 +R0I plan-1 C6 0.020 +R0I plan-1 C6A 0.020 +R0I plan-1 C7 0.020 +R0I plan-1 C8 0.020 +R0I plan-1 C9 0.020 +R0I plan-1 C9A 0.020 +R0I plan-1 H10 0.020 +R0I plan-1 H6 0.020 +R0I plan-1 N10 0.020 +R0I plan-2 C10 0.020 +R0I plan-2 C1A 0.020 +R0I plan-2 C4 0.020 +R0I plan-2 C4A 0.020 +R0I plan-2 C5 0.020 +R0I plan-2 C6 0.020 +R0I plan-2 C6A 0.020 +R0I plan-2 C7 0.020 +R0I plan-2 H4 0.020 +R0I plan-2 H5 0.020 +R0I plan-2 N1 0.020 +R0I plan-2 N10 0.020 +R0I plan-3 C10 0.020 +R0I plan-3 C1A 0.020 +R0I plan-3 C2 0.020 +R0I plan-3 C2A 0.020 +R0I plan-3 C3 0.020 +R0I plan-3 C4 0.020 +R0I plan-3 C4A 0.020 +R0I plan-3 C5 0.020 +R0I plan-3 H2 0.020 +R0I plan-3 H3 0.020 +R0I plan-3 N1 0.020 +R0I plan-4 C12 0.020 +R0I plan-4 C19 0.020 +R0I plan-4 C20 0.020 +R0I plan-4 H27 0.020 +R0I plan-4 H28 0.020 +R0I plan-4 N4 0.020 +R0I plan-4 N5 0.020 +R0I plan-4 N6 0.020 +R0I plan-5 C12 0.020 +R0I plan-5 C13 0.020 +R0I plan-5 H1 0.020 +R0I plan-5 N3 0.020 +R0I plan-6 C12 0.020 +R0I plan-6 C13 0.020 +R0I plan-6 C19 0.020 +R0I plan-6 N2 0.020 +R0I plan-7 C11 0.020 +R0I plan-7 C12 0.020 +R0I plan-7 C14 0.020 +R0I plan-7 N2 0.020 +R0I plan-8 C11 0.020 +R0I plan-8 C13 0.020 +R0I plan-8 C15 0.020 +R0I plan-8 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R0I ring-1 C10 YES +R0I ring-1 C8 YES +R0I ring-1 C9 YES +R0I ring-1 C7 YES +R0I ring-1 N10 YES +R0I ring-1 C6A YES +R0I ring-2 C10 YES +R0I ring-2 C5 YES +R0I ring-2 C6 YES +R0I ring-2 C6A YES +R0I ring-2 C1A YES +R0I ring-2 C4A YES +R0I ring-3 C2 YES +R0I ring-3 C3 YES +R0I ring-3 C4 YES +R0I ring-3 C1A YES +R0I ring-3 C4A YES +R0I ring-3 N1 YES +R0I ring-4 C11 NO +R0I ring-4 C13 NO +R0I ring-4 C12 NO +R0I ring-4 N2 NO +R0I ring-4 N3 NO +R0I ring-5 C19 YES +R0I ring-5 C20 YES +R0I ring-5 N6 YES +R0I ring-5 N4 YES +R0I ring-5 N5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R0I acedrg 289 "dictionary generator" +R0I acedrg_database 12 "data source" +R0I rdkit 2019.09.1 "Chemoinformatics tool" +R0I servalcat 0.4.62 'optimization tool' loop_ _pdbx_chem_comp_description_generator.comp_id _pdbx_chem_comp_description_generator.program_name _pdbx_chem_comp_description_generator.program_version _pdbx_chem_comp_description_generator.descriptor -R0I acedrg 277 "dictionary generator" -R0I acedrg_database 12 "data source" -R0I rdkit 2019.09.1 "Chemoinformatics tool" -R0I refmac5 5.8.0425 "optimization tool" -R0I servalcat 0.4.49 'optimization tool' +R0I servalcat 0.4.62 'optimization tool' diff --git a/r/R1C.cif b/r/R1C.cif index 234da0d933..45ec6b8735 100644 --- a/r/R1C.cif +++ b/r/R1C.cif @@ -7,89 +7,91 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R1C R1C '"bis(2,2'-bipyridine-kappa~2~N~1~,N~' NON-POLYMER 71 45 . +R1C R1C "bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+)" NON-POLYMER 70 44 . data_comp_R1C + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R1C H20 H H 0.000 -0.001 0.003 0.000 -R1C C20 C CR16 0.000 0.363 -1.016 -0.031 -R1C C19 C CR16 0.000 1.188 -1.403 -1.086 -R1C H19 H H 0.000 1.484 -0.666 -1.822 -R1C C18 C CR16 0.000 1.638 -2.706 -1.219 -R1C H18 H H 0.000 2.230 -3.024 -2.068 -R1C C17 C CR16 0.000 1.282 -3.591 -0.187 -R1C H17 H H 0.000 1.617 -4.621 -0.204 -R1C C16 C CR6 0.000 0.494 -3.119 0.853 -R1C C15 C CR6 0.000 0.038 -3.997 1.955 -R1C C14 C CR16 0.000 0.292 -5.360 2.006 -R1C H14 H H 0.000 0.845 -5.841 1.210 -R1C C13 C CR16 0.000 -0.170 -6.107 3.090 -R1C H13 H H 0.000 0.038 -7.165 3.186 -R1C C12 C CR16 0.000 -0.915 -5.413 4.043 -R1C H12 H H 0.000 -1.316 -5.938 4.901 -R1C C11 C CR16 0.000 -1.145 -4.049 3.896 -R1C H11 H H 0.000 -1.737 -3.547 4.651 -R1C N3 N NT 1.000 -0.675 -3.316 2.871 -R1C N4 N NR6 1.000 0.001 -1.865 0.950 -R1C RH RH RH 0.000 -1.166 -1.639 2.333 -R1C N2 N NR6 1.000 0.193 -0.791 3.243 -R1C C10 C CR16 0.000 1.480 -0.650 2.860 -R1C H10 H H 0.000 1.877 -1.332 2.119 -R1C C9 C CR16 0.000 2.319 0.332 3.374 -R1C H9 H H 0.000 3.297 0.483 2.934 -R1C C8 C CR16 0.000 1.919 1.125 4.448 -R1C H8 H H 0.000 2.573 1.866 4.891 -R1C C7 C CR16 0.000 0.623 0.902 4.917 -R1C H7 H H 0.000 0.238 1.484 5.746 -R1C C6 C CR6 0.000 -0.175 -0.072 4.315 -R1C C5 C CR6 0.000 -1.488 -0.579 4.785 -R1C C4 C CR16 0.000 -2.064 -0.173 6.007 -R1C H4 H H 0.000 -1.555 0.515 6.670 -R1C C3 C CR16 0.000 -3.313 -0.695 6.324 -R1C H3 H H 0.000 -3.790 -0.413 7.255 -R1C C2 C CR16 0.000 -3.954 -1.571 5.462 -R1C H2 H H 0.000 -4.927 -1.985 5.699 -R1C C1 C CR16 0.000 -3.288 -1.898 4.269 -R1C H1 H H 0.000 -3.784 -2.570 3.579 -R1C N1 N NR6 1.000 -2.069 -1.426 3.928 -R1C N6 N N 0.000 -2.714 -2.277 1.620 -R1C C22 C CR6 0.000 -3.370 -1.447 0.780 -R1C C23 C CR66 0.000 -4.576 -1.738 -0.037 -R1C C32 C CR66 0.000 -5.171 -0.641 -0.679 -R1C C33 C CR66 0.000 -4.613 0.751 -0.554 -R1C C38 C CR66 0.000 -3.487 1.013 0.244 -R1C C37 C CR16 0.000 -2.882 2.274 0.119 -R1C H37 H H 0.000 -1.934 2.450 0.611 -R1C C36 C CR16 0.000 -3.462 3.306 -0.620 -R1C H36 H H 0.000 -3.074 4.315 -0.551 -R1C C35 C CR16 0.000 -4.544 3.021 -1.444 -R1C H35 H H 0.000 -4.934 3.767 -2.126 -R1C C34 C CR16 0.000 -5.110 1.762 -1.371 -R1C H34 H H 0.000 -5.981 1.552 -1.979 -R1C C21 C CR6 0.000 -2.851 -0.045 0.895 -R1C N5 N N 0.000 -1.788 -0.041 1.721 -R1C C31 C CR16 0.000 -6.395 -0.827 -1.315 -R1C H31 H H 0.000 -6.818 0.000 -1.871 -R1C C30 C CR16 0.000 -7.103 -2.026 -1.270 -R1C H30 H H 0.000 -8.086 -2.112 -1.718 -R1C C29 C CR66 0.000 -6.507 -3.113 -0.630 -R1C C24 C CR66 0.000 -5.270 -2.954 -0.021 -R1C C28 C CR16 0.000 -7.249 -4.290 -0.573 -R1C H28 H H 0.000 -8.168 -4.379 -1.138 -R1C C27 C CR16 0.000 -6.810 -5.346 0.206 -R1C H27 H H 0.000 -7.399 -6.249 0.312 -R1C C26 C CR16 0.000 -5.586 -5.204 0.846 -R1C H26 H H 0.000 -5.220 -6.032 1.441 -R1C C25 C CR16 0.000 -4.815 -4.069 0.766 -R1C H25 H H 0.000 -3.871 -4.014 1.293 +R1C RH RH RH RH 2.00 -4.148 -3.580 0.066 +R1C N5 N5 N NSP -1 -3.759 -1.802 0.978 +R1C N6 N6 N NSP -1 -2.356 -3.104 -0.770 +R1C C21 C21 C CR6 0 -2.543 -1.238 0.600 +R1C C22 C22 C CR6 0 -1.783 -1.918 -0.330 +R1C C23 C23 C CR66 0 -0.512 -1.408 -0.780 +R1C C24 C24 C CR66 0 0.361 -2.088 -1.781 +R1C C25 C25 C CR16 0 0.066 -3.316 -2.422 +R1C C26 C26 C CR16 0 0.913 -3.889 -3.336 +R1C C27 C27 C CR16 0 2.116 -3.268 -3.668 +R1C C28 C28 C CR16 0 2.446 -2.094 -3.083 +R1C C29 C29 C CR66 0 1.592 -1.482 -2.140 +R1C C30 C30 C CR16 0 1.982 -0.250 -1.554 +R1C C31 C31 C CR16 0 1.210 0.384 -0.647 +R1C C32 C32 C CR66 0 -0.050 -0.138 -0.213 +R1C C33 C33 C CR66 0 -0.873 0.561 0.769 +R1C C34 C34 C CR16 0 -0.515 1.791 1.373 +R1C C35 C35 C CR16 0 -1.321 2.411 2.292 +R1C C36 C36 C CR16 0 -2.538 1.840 2.666 +R1C C37 C37 C CR16 0 -2.933 0.661 2.120 +R1C C38 C38 C CR66 0 -2.122 -0.012 1.162 +R1C N1 N1 N NRD6 0 -5.028 -2.430 -1.400 +R1C N2 N2 N NRD6 0 -6.023 -3.942 0.862 +R1C N3 N3 N NRD6 0 -4.374 -5.422 -0.842 +R1C N4 N4 N NRD6 0 -3.021 -4.470 1.546 +R1C C1 C1 C CR16 0 -4.723 -2.146 -2.676 +R1C C2 C2 C CR16 0 -5.662 -2.005 -3.671 +R1C C3 C3 C CR16 0 -6.986 -2.149 -3.343 +R1C C4 C4 C CR16 0 -7.330 -2.434 -2.038 +R1C C5 C5 C CR6 0 -6.328 -2.560 -1.086 +R1C C6 C6 C CR6 0 -6.635 -2.866 0.336 +R1C C7 C7 C CR16 0 -7.491 -2.069 1.084 +R1C C8 C8 C CR16 0 -7.740 -2.400 2.399 +R1C C9 C9 C CR16 0 -7.128 -3.502 2.940 +R1C C10 C10 C CR16 0 -6.289 -4.243 2.141 +R1C C11 C11 C CR16 0 -4.580 -5.649 -2.148 +R1C C12 C12 C CR16 0 -3.763 -6.436 -2.924 +R1C C13 C13 C CR16 0 -2.680 -7.035 -2.332 +R1C C14 C14 C CR16 0 -2.445 -6.826 -0.990 +R1C C15 C15 C CR6 0 -3.316 -6.022 -0.268 +R1C C16 C16 C CR6 0 -3.113 -5.760 1.181 +R1C C17 C17 C CR16 0 -3.037 -6.792 2.105 +R1C C18 C18 C CR16 0 -2.846 -6.490 3.437 +R1C C19 C19 C CR16 0 -2.742 -5.175 3.818 +R1C C20 C20 C CR16 0 -2.827 -4.205 2.847 +R1C H25 H25 H H 0 -0.731 -3.762 -2.226 +R1C H26 H26 H H 0 0.680 -4.708 -3.742 +R1C H27 H27 H H 0 2.697 -3.665 -4.297 +R1C H28 H28 H H 0 3.261 -1.674 -3.309 +R1C H30 H30 H H 0 2.808 0.136 -1.809 +R1C H31 H31 H H 0 1.525 1.202 -0.294 +R1C H34 H34 H H 0 0.297 2.207 1.147 +R1C H35 H35 H H 0 -1.051 3.231 2.675 +R1C H36 H36 H H 0 -3.088 2.273 3.300 +R1C H37 H37 H H 0 -3.756 0.289 2.383 +R1C H1 H1 H H 0 -3.811 -2.050 -2.901 +R1C H2 H2 H H 0 -5.400 -1.812 -4.556 +R1C H3 H3 H H 0 -7.655 -2.057 -4.002 +R1C H4 H4 H H 0 -8.236 -2.535 -1.793 +R1C H7 H7 H H 0 -7.905 -1.316 0.693 +R1C H8 H8 H H 0 -8.323 -1.872 2.920 +R1C H9 H9 H H 0 -7.280 -3.748 3.838 +R1C H10 H10 H H 0 -5.865 -4.999 2.514 +R1C H11 H11 H H 0 -5.324 -5.234 -2.555 +R1C H12 H12 H H 0 -3.944 -6.562 -3.841 +R1C H13 H13 H H 0 -2.101 -7.583 -2.837 +R1C H14 H14 H H 0 -1.707 -7.232 -0.564 +R1C H17 H17 H H 0 -3.109 -7.690 1.824 +R1C H18 H18 H H 0 -2.789 -7.179 4.078 +R1C H19 H19 H H 0 -2.613 -4.942 4.722 +R1C H20 H20 H H 0 -2.760 -3.300 3.109 loop_ _chem_comp_tree.comp_id @@ -98,178 +100,254 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type R1C H20 n/a C20 START -R1C C20 H20 N4 . +R1C C20 H20 N4 . R1C C19 C20 C18 . -R1C H19 C19 . . +R1C H19 C19 . . R1C C18 C19 C17 . -R1C H18 C18 . . +R1C H18 C18 . . R1C C17 C18 C16 . -R1C H17 C17 . . +R1C H17 C17 . . R1C C16 C17 C15 . -R1C C15 C16 N3 . +R1C C15 C16 N3 . R1C C14 C15 C13 . -R1C H14 C14 . . +R1C H14 C14 . . R1C C13 C14 C12 . -R1C H13 C13 . . +R1C H13 C13 . . R1C C12 C13 C11 . -R1C H12 C12 . . +R1C H12 C12 . . R1C C11 C12 H11 . -R1C H11 C11 . . -R1C N3 C15 . . -R1C N4 C20 RH . -R1C RH N4 N6 . -R1C N2 RH C10 . -R1C C10 N2 C9 . -R1C H10 C10 . . -R1C C9 C10 C8 . -R1C H9 C9 . . -R1C C8 C9 C7 . -R1C H8 C8 . . -R1C C7 C8 C6 . -R1C H7 C7 . . -R1C C6 C7 C5 . -R1C C5 C6 N1 . -R1C C4 C5 C3 . -R1C H4 C4 . . -R1C C3 C4 C2 . -R1C H3 C3 . . -R1C C2 C3 C1 . -R1C H2 C2 . . -R1C C1 C2 H1 . -R1C H1 C1 . . -R1C N1 C5 . . -R1C N6 RH C22 . -R1C C22 N6 C23 . +R1C H11 C11 . . +R1C N3 C15 . . +R1C N4 C20 RH . +R1C RH N4 N6 . +R1C N2 RH C10 . +R1C C10 N2 C9 . +R1C H10 C10 . . +R1C C9 C10 C8 . +R1C H9 C9 . . +R1C C8 C9 C7 . +R1C H8 C8 . . +R1C C7 C8 C6 . +R1C H7 C7 . . +R1C C6 C7 C5 . +R1C C5 C6 N1 . +R1C C4 C5 C3 . +R1C H4 C4 . . +R1C C3 C4 C2 . +R1C H3 C3 . . +R1C C2 C3 C1 . +R1C H2 C2 . . +R1C C1 C2 H1 . +R1C H1 C1 . . +R1C N1 C5 . . +R1C N6 RH C22 . +R1C C22 N6 C23 . R1C C23 C22 C32 . R1C C32 C23 C31 . R1C C33 C32 C38 . R1C C38 C33 C21 . R1C C37 C38 C36 . -R1C H37 C37 . . +R1C H37 C37 . . R1C C36 C37 C35 . -R1C H36 C36 . . +R1C H36 C36 . . R1C C35 C36 C34 . -R1C H35 C35 . . +R1C H35 C35 . . R1C C34 C35 H34 . -R1C H34 C34 . . -R1C C21 C38 N5 . -R1C N5 C21 . . +R1C H34 C34 . . +R1C C21 C38 N5 . +R1C N5 C21 . . R1C C31 C32 C30 . -R1C H31 C31 . . +R1C H31 C31 . . R1C C30 C31 C29 . -R1C H30 C30 . . +R1C H30 C30 . . R1C C29 C30 C28 . -R1C C24 C29 . . +R1C C24 C29 . . R1C C28 C29 C27 . -R1C H28 C28 . . +R1C H28 C28 . . R1C C27 C28 C26 . -R1C H27 C27 . . +R1C H27 C27 . . R1C C26 C27 C25 . -R1C H26 C26 . . +R1C H26 C26 . . R1C C25 C26 H25 . -R1C H25 C25 . END -R1C RH N5 . ADD -R1C RH N1 . ADD -R1C RH N3 . ADD -R1C C21 C22 . ADD -R1C C23 C24 . ADD -R1C C24 C25 . ADD -R1C C33 C34 . ADD -R1C N1 C1 . ADD -R1C N2 C6 . ADD -R1C N3 C11 . ADD -R1C N4 C16 . ADD +R1C H25 C25 . END +R1C RH N5 . ADD +R1C RH N1 . ADD +R1C RH N3 . ADD +R1C C21 C22 . ADD +R1C C23 C24 . ADD +R1C C24 C25 . ADD +R1C C33 C34 . ADD +R1C N1 C1 . ADD +R1C N2 C6 . ADD +R1C N3 C11 . ADD +R1C N4 C16 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R1C N5 N(C[6a]C[6a,6a]C[6a]) +R1C N6 N(C[6a]C[6a,6a]C[6a]) +R1C C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +R1C C22 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a,6a]N)(N){5|C<3>} +R1C C23 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(C[6a]C[6a]N){1|N<1>,2|H<1>,5|C<3>} +R1C C24 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +R1C C25 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +R1C C26 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1C C27 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1C C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +R1C C29 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +R1C C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,4|C<3>} +R1C C31 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a,6a]H)(H){5|C<3>} +R1C C32 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(C[6a]C[6a]H){1|N<1>,2|H<1>,5|C<3>} +R1C C33 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +R1C C34 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +R1C C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1C C36 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1C C37 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +R1C C38 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +R1C N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1C N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1C N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1C N4 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1C C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1C C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1C C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1C C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1C C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1C C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1C C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1C C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1C C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1C C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1C C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1C C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1C C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1C C14 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1C C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1C C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1C C17 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1C C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1C C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1C C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1C H25 H(C[6a]C[6a,6a]C[6a]) +R1C H26 H(C[6a]C[6a]2) +R1C H27 H(C[6a]C[6a]2) +R1C H28 H(C[6a]C[6a,6a]C[6a]) +R1C H30 H(C[6a]C[6a,6a]C[6a]) +R1C H31 H(C[6a]C[6a,6a]C[6a]) +R1C H34 H(C[6a]C[6a,6a]C[6a]) +R1C H35 H(C[6a]C[6a]2) +R1C H36 H(C[6a]C[6a]2) +R1C H37 H(C[6a]C[6a,6a]C[6a]) +R1C H1 H(C[6a]C[6a]N[6a]) +R1C H2 H(C[6a]C[6a]2) +R1C H3 H(C[6a]C[6a]2) +R1C H4 H(C[6a]C[6a]2) +R1C H7 H(C[6a]C[6a]2) +R1C H8 H(C[6a]C[6a]2) +R1C H9 H(C[6a]C[6a]2) +R1C H10 H(C[6a]C[6a]N[6a]) +R1C H11 H(C[6a]C[6a]N[6a]) +R1C H12 H(C[6a]C[6a]2) +R1C H13 H(C[6a]C[6a]2) +R1C H14 H(C[6a]C[6a]2) +R1C H17 H(C[6a]C[6a]2) +R1C H18 H(C[6a]C[6a]2) +R1C H19 H(C[6a]C[6a]2) +R1C H20 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R1C C26 C27 double 1.390 0.020 1.390 0.020 -R1C C27 C28 single 1.390 0.020 1.390 0.020 -R1C C2 C3 double 1.390 0.020 1.390 0.020 -R1C C1 C2 single 1.390 0.020 1.390 0.020 -R1C C25 C26 single 1.390 0.020 1.390 0.020 -R1C C28 C29 double 1.390 0.020 1.390 0.020 -R1C C3 C4 single 1.390 0.020 1.390 0.020 -R1C C11 C12 double 1.390 0.020 1.390 0.020 -R1C C12 C13 single 1.390 0.020 1.390 0.020 -R1C N1 C1 double 1.337 0.020 1.337 0.020 -R1C C24 C25 double 1.390 0.020 1.390 0.020 -R1C C24 C29 single 1.490 0.020 1.490 0.020 -R1C C29 C30 single 1.390 0.020 1.390 0.020 -R1C N3 C11 single 1.405 0.020 1.405 0.020 -R1C C4 C5 double 1.390 0.020 1.390 0.020 -R1C C13 C14 double 1.390 0.020 1.390 0.020 -R1C C23 C24 single 1.490 0.020 1.490 0.020 -R1C C30 C31 double 1.390 0.020 1.390 0.020 -R1C N1 C5 single 1.410 0.020 1.410 0.020 -R1C RH N1 single 1.845 0.020 1.845 0.020 -R1C C5 C6 single 1.487 0.020 1.487 0.020 -R1C C22 N6 double 1.355 0.020 1.355 0.020 -R1C N6 RH single 1.819 0.020 1.819 0.020 -R1C N3 C15 double 1.405 0.020 1.405 0.020 -R1C RH N3 single 1.829 0.020 1.829 0.020 -R1C C23 C22 single 1.490 0.020 1.490 0.020 -R1C C32 C23 double 1.490 0.020 1.490 0.020 -R1C C14 C15 single 1.390 0.020 1.390 0.020 -R1C C31 C32 single 1.390 0.020 1.390 0.020 -R1C C21 C22 single 1.487 0.020 1.487 0.020 -R1C C33 C32 single 1.490 0.020 1.490 0.020 -R1C C15 C16 single 1.487 0.020 1.487 0.020 -R1C N2 RH single 1.842 0.020 1.842 0.020 -R1C RH N5 single 1.820 0.020 1.820 0.020 -R1C RH N4 single 1.824 0.020 1.824 0.020 -R1C N2 C6 double 1.337 0.020 1.337 0.020 -R1C C6 C7 single 1.390 0.020 1.390 0.020 -R1C N5 C21 double 1.355 0.020 1.355 0.020 -R1C C21 C38 single 1.490 0.020 1.490 0.020 -R1C C10 N2 single 1.337 0.020 1.337 0.020 -R1C C38 C33 double 1.490 0.020 1.490 0.020 -R1C C33 C34 single 1.390 0.020 1.390 0.020 -R1C C7 C8 double 1.390 0.020 1.390 0.020 -R1C C37 C38 single 1.390 0.020 1.390 0.020 -R1C N4 C16 double 1.337 0.020 1.337 0.020 -R1C C16 C17 single 1.390 0.020 1.390 0.020 -R1C C34 C35 double 1.390 0.020 1.390 0.020 -R1C N4 C20 single 1.337 0.020 1.337 0.020 -R1C C9 C10 double 1.390 0.020 1.390 0.020 -R1C C8 C9 single 1.390 0.020 1.390 0.020 -R1C C17 C18 double 1.390 0.020 1.390 0.020 -R1C C36 C37 double 1.390 0.020 1.390 0.020 -R1C C35 C36 single 1.390 0.020 1.390 0.020 -R1C C19 C20 double 1.390 0.020 1.390 0.020 -R1C C18 C19 single 1.390 0.020 1.390 0.020 -R1C H25 C25 single 1.082 0.013 0.975 0.010 -R1C H26 C26 single 1.082 0.013 0.975 0.010 -R1C H27 C27 single 1.082 0.013 0.975 0.010 -R1C H28 C28 single 1.082 0.013 0.975 0.010 -R1C H30 C30 single 1.082 0.013 0.975 0.010 -R1C H31 C31 single 1.082 0.013 0.975 0.010 -R1C H34 C34 single 1.082 0.013 0.975 0.010 -R1C H35 C35 single 1.082 0.013 0.975 0.010 -R1C H36 C36 single 1.082 0.013 0.975 0.010 -R1C H37 C37 single 1.082 0.013 0.975 0.010 -R1C H1 C1 single 1.082 0.013 0.975 0.010 -R1C H2 C2 single 1.082 0.013 0.975 0.010 -R1C H3 C3 single 1.082 0.013 0.975 0.010 -R1C H4 C4 single 1.082 0.013 0.975 0.010 -R1C H7 C7 single 1.082 0.013 0.975 0.010 -R1C H8 C8 single 1.082 0.013 0.975 0.010 -R1C H9 C9 single 1.082 0.013 0.975 0.010 -R1C H10 C10 single 1.082 0.013 0.975 0.010 -R1C H11 C11 single 1.082 0.013 0.975 0.010 -R1C H12 C12 single 1.082 0.013 0.975 0.010 -R1C H13 C13 single 1.082 0.013 0.975 0.010 -R1C H14 C14 single 1.082 0.013 0.975 0.010 -R1C H17 C17 single 1.082 0.013 0.975 0.010 -R1C H18 C18 single 1.082 0.013 0.975 0.010 -R1C H19 C19 single 1.082 0.013 0.975 0.010 -R1C C20 H20 single 1.082 0.013 0.975 0.010 +R1C N1 RH SING n 2.05 0.04 2.05 0.04 +R1C N6 RH SING n 2.05 0.04 2.05 0.04 +R1C N3 RH SING n 2.05 0.04 2.05 0.04 +R1C RH N2 SING n 2.05 0.04 2.05 0.04 +R1C RH N5 SING n 2.05 0.04 2.05 0.04 +R1C RH N4 SING n 2.05 0.04 2.05 0.04 +R1C C26 C27 DOUBLE y 1.402 0.0144 1.402 0.0144 +R1C C27 C28 SINGLE y 1.359 0.0134 1.359 0.0134 +R1C C2 C3 DOUBLE y 1.373 0.0140 1.373 0.0140 +R1C C1 C2 SINGLE y 1.376 0.0147 1.376 0.0147 +R1C C25 C26 SINGLE y 1.371 0.0100 1.371 0.0100 +R1C C28 C29 DOUBLE y 1.412 0.0100 1.412 0.0100 +R1C C3 C4 SINGLE y 1.379 0.0146 1.379 0.0146 +R1C C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +R1C C12 C13 DOUBLE y 1.373 0.0140 1.373 0.0140 +R1C N1 C1 DOUBLE y 1.341 0.0174 1.341 0.0174 +R1C C24 C25 DOUBLE y 1.409 0.0100 1.409 0.0100 +R1C C24 C29 SINGLE y 1.415 0.0100 1.415 0.0100 +R1C C29 C30 SINGLE y 1.425 0.0117 1.425 0.0117 +R1C N3 C11 DOUBLE y 1.341 0.0174 1.341 0.0174 +R1C C4 C5 DOUBLE y 1.384 0.0155 1.384 0.0155 +R1C C13 C14 SINGLE y 1.379 0.0146 1.379 0.0146 +R1C C23 C24 SINGLE y 1.435 0.0200 1.435 0.0200 +R1C C30 C31 DOUBLE y 1.353 0.0100 1.353 0.0100 +R1C N1 C5 SINGLE y 1.344 0.0153 1.344 0.0153 +R1C C5 C6 SINGLE n 1.483 0.0121 1.483 0.0121 +R1C N6 C22 DOUBLE n 1.388 0.0200 1.388 0.0200 +R1C N3 C15 SINGLE y 1.344 0.0153 1.344 0.0153 +R1C C22 C23 SINGLE y 1.401 0.0200 1.401 0.0200 +R1C C23 C32 DOUBLE y 1.435 0.0200 1.435 0.0200 +R1C C14 C15 DOUBLE y 1.384 0.0155 1.384 0.0155 +R1C C31 C32 SINGLE y 1.427 0.0100 1.427 0.0100 +R1C C21 C22 SINGLE y 1.380 0.0149 1.380 0.0149 +R1C C32 C33 SINGLE y 1.450 0.0100 1.450 0.0100 +R1C C15 C16 SINGLE n 1.483 0.0121 1.483 0.0121 +R1C N2 C6 DOUBLE y 1.344 0.0153 1.344 0.0153 +R1C C6 C7 SINGLE y 1.384 0.0155 1.384 0.0155 +R1C N5 C21 DOUBLE n 1.388 0.0200 1.388 0.0200 +R1C C21 C38 SINGLE y 1.415 0.0134 1.415 0.0134 +R1C N2 C10 SINGLE y 1.341 0.0174 1.341 0.0174 +R1C C33 C38 DOUBLE y 1.428 0.0113 1.428 0.0113 +R1C C33 C34 SINGLE y 1.409 0.0100 1.409 0.0100 +R1C C7 C8 DOUBLE y 1.379 0.0146 1.379 0.0146 +R1C C37 C38 SINGLE y 1.421 0.0103 1.421 0.0103 +R1C N4 C16 DOUBLE y 1.344 0.0153 1.344 0.0153 +R1C C16 C17 SINGLE y 1.384 0.0155 1.384 0.0155 +R1C C34 C35 DOUBLE y 1.371 0.0100 1.371 0.0100 +R1C N4 C20 SINGLE y 1.341 0.0174 1.341 0.0174 +R1C C9 C10 DOUBLE y 1.376 0.0147 1.376 0.0147 +R1C C8 C9 SINGLE y 1.373 0.0140 1.373 0.0140 +R1C C17 C18 DOUBLE y 1.379 0.0146 1.379 0.0146 +R1C C36 C37 DOUBLE y 1.362 0.0128 1.362 0.0128 +R1C C35 C36 SINGLE y 1.402 0.0144 1.402 0.0144 +R1C C19 C20 DOUBLE y 1.376 0.0147 1.376 0.0147 +R1C C18 C19 SINGLE y 1.373 0.0140 1.373 0.0140 +R1C C25 H25 SINGLE n 1.085 0.0150 0.947 0.0200 +R1C C26 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C28 H28 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C30 H30 SINGLE n 1.085 0.0150 0.947 0.0200 +R1C C31 H31 SINGLE n 1.085 0.0150 0.952 0.0200 +R1C C34 H34 SINGLE n 1.085 0.0150 0.947 0.0200 +R1C C35 H35 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C36 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C37 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +R1C C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C7 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C8 H8 SINGLE n 1.085 0.0150 0.943 0.0195 +R1C C9 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C10 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C13 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +R1C C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +R1C C18 H18 SINGLE n 1.085 0.0150 0.943 0.0195 +R1C C19 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +R1C C20 H20 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -278,149 +356,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R1C H20 C20 C19 120.000 3.000 -R1C H20 C20 N4 120.000 3.000 -R1C C19 C20 N4 120.000 3.000 -R1C C20 C19 H19 120.000 3.000 -R1C C20 C19 C18 120.000 3.000 -R1C H19 C19 C18 120.000 3.000 -R1C C19 C18 H18 120.000 3.000 -R1C C19 C18 C17 120.000 3.000 -R1C H18 C18 C17 120.000 3.000 -R1C C18 C17 H17 120.000 3.000 -R1C C18 C17 C16 120.000 3.000 -R1C H17 C17 C16 120.000 3.000 -R1C C17 C16 C15 120.000 3.000 -R1C C17 C16 N4 120.000 3.000 -R1C C15 C16 N4 120.000 3.000 -R1C C16 C15 C14 120.000 3.000 -R1C C16 C15 N3 120.000 3.000 -R1C C14 C15 N3 120.000 3.000 -R1C C15 C14 H14 120.000 3.000 -R1C C15 C14 C13 120.000 3.000 -R1C H14 C14 C13 120.000 3.000 -R1C C14 C13 H13 120.000 3.000 -R1C C14 C13 C12 120.000 3.000 -R1C H13 C13 C12 120.000 3.000 -R1C C13 C12 H12 120.000 3.000 -R1C C13 C12 C11 120.000 3.000 -R1C H12 C12 C11 120.000 3.000 -R1C C12 C11 H11 120.000 3.000 -R1C C12 C11 N3 120.000 3.000 -R1C H11 C11 N3 120.000 3.000 -R1C C15 N3 RH 109.500 3.000 -R1C C15 N3 C11 109.500 3.000 -R1C RH N3 C11 109.500 3.000 -R1C C20 N4 RH 120.000 3.000 -R1C C20 N4 C16 120.000 3.000 -R1C RH N4 C16 120.000 3.000 -R1C N4 RH N2 90.000 3.000 -R1C N4 RH N6 90.000 3.000 -R1C N4 RH N5 90.000 3.000 -R1C N4 RH N1 180.000 3.000 -R1C N4 RH N3 90.000 3.000 -R1C N2 RH N6 180.000 3.000 -R1C N5 RH N1 90.000 3.000 -R1C N5 RH N3 180.000 3.000 -R1C N1 RH N3 90.000 3.000 -R1C N2 RH N5 90.000 3.000 -R1C N6 RH N5 90.000 3.000 -R1C N2 RH N1 90.000 3.000 -R1C N6 RH N1 90.000 3.000 -R1C N2 RH N3 90.000 3.000 -R1C N6 RH N3 90.000 3.000 -R1C RH N2 C10 120.000 3.000 -R1C RH N2 C6 120.000 3.000 -R1C C10 N2 C6 120.000 3.000 -R1C N2 C10 H10 120.000 3.000 -R1C N2 C10 C9 120.000 3.000 -R1C H10 C10 C9 120.000 3.000 -R1C C10 C9 H9 120.000 3.000 -R1C C10 C9 C8 120.000 3.000 -R1C H9 C9 C8 120.000 3.000 -R1C C9 C8 H8 120.000 3.000 -R1C C9 C8 C7 120.000 3.000 -R1C H8 C8 C7 120.000 3.000 -R1C C8 C7 H7 120.000 3.000 -R1C C8 C7 C6 120.000 3.000 -R1C H7 C7 C6 120.000 3.000 -R1C C7 C6 C5 120.000 3.000 -R1C C7 C6 N2 120.000 3.000 -R1C C5 C6 N2 120.000 3.000 -R1C C6 C5 C4 120.000 3.000 -R1C C6 C5 N1 120.000 3.000 -R1C C4 C5 N1 120.000 3.000 -R1C C5 C4 H4 120.000 3.000 -R1C C5 C4 C3 120.000 3.000 -R1C H4 C4 C3 120.000 3.000 -R1C C4 C3 H3 120.000 3.000 -R1C C4 C3 C2 120.000 3.000 -R1C H3 C3 C2 120.000 3.000 -R1C C3 C2 H2 120.000 3.000 -R1C C3 C2 C1 120.000 3.000 -R1C H2 C2 C1 120.000 3.000 -R1C C2 C1 H1 120.000 3.000 -R1C C2 C1 N1 120.000 3.000 -R1C H1 C1 N1 120.000 3.000 -R1C C5 N1 RH 120.000 3.000 -R1C C5 N1 C1 120.000 3.000 -R1C RH N1 C1 120.000 3.000 -R1C RH N6 C22 120.000 3.000 -R1C N6 C22 C23 120.000 3.000 -R1C N6 C22 C21 120.000 3.000 -R1C C23 C22 C21 120.000 3.000 -R1C C22 C23 C32 120.000 3.000 -R1C C22 C23 C24 120.000 3.000 -R1C C32 C23 C24 120.000 3.000 -R1C C23 C32 C33 120.000 3.000 -R1C C23 C32 C31 120.000 3.000 -R1C C33 C32 C31 120.000 3.000 -R1C C32 C33 C38 120.000 3.000 -R1C C32 C33 C34 120.000 3.000 -R1C C38 C33 C34 120.000 3.000 -R1C C33 C38 C37 120.000 3.000 -R1C C33 C38 C21 120.000 3.000 -R1C C37 C38 C21 120.000 3.000 -R1C C38 C37 H37 120.000 3.000 -R1C C38 C37 C36 120.000 3.000 -R1C H37 C37 C36 120.000 3.000 -R1C C37 C36 H36 120.000 3.000 -R1C C37 C36 C35 120.000 3.000 -R1C H36 C36 C35 120.000 3.000 -R1C C36 C35 H35 120.000 3.000 -R1C C36 C35 C34 120.000 3.000 -R1C H35 C35 C34 120.000 3.000 -R1C C35 C34 H34 120.000 3.000 -R1C C35 C34 C33 120.000 3.000 -R1C H34 C34 C33 120.000 3.000 -R1C C38 C21 N5 120.000 3.000 -R1C C38 C21 C22 120.000 3.000 -R1C N5 C21 C22 120.000 3.000 -R1C C21 N5 RH 120.000 3.000 -R1C C32 C31 H31 120.000 3.000 -R1C C32 C31 C30 120.000 3.000 -R1C H31 C31 C30 120.000 3.000 -R1C C31 C30 H30 120.000 3.000 -R1C C31 C30 C29 120.000 3.000 -R1C H30 C30 C29 120.000 3.000 -R1C C30 C29 C24 120.000 3.000 -R1C C30 C29 C28 120.000 3.000 -R1C C24 C29 C28 120.000 3.000 -R1C C29 C24 C23 120.000 3.000 -R1C C29 C24 C25 120.000 3.000 -R1C C23 C24 C25 120.000 3.000 -R1C C29 C28 H28 120.000 3.000 -R1C C29 C28 C27 120.000 3.000 -R1C H28 C28 C27 120.000 3.000 -R1C C28 C27 H27 120.000 3.000 -R1C C28 C27 C26 120.000 3.000 -R1C H27 C27 C26 120.000 3.000 -R1C C27 C26 H26 120.000 3.000 -R1C C27 C26 C25 120.000 3.000 -R1C H26 C26 C25 120.000 3.000 -R1C C26 C25 H25 120.000 3.000 -R1C C26 C25 C24 120.000 3.000 -R1C H25 C25 C24 120.000 3.000 +R1C RH N6 C22 120.00 5.0 +R1C RH N5 C21 120.00 5.0 +R1C C22 C21 N5 119.540 1.83 +R1C C22 C21 C38 120.647 1.50 +R1C N5 C21 C38 119.813 2.81 +R1C N6 C22 C23 119.746 2.81 +R1C N6 C22 C21 119.473 1.83 +R1C C23 C22 C21 120.781 1.50 +R1C C24 C23 C22 120.770 2.80 +R1C C24 C23 C32 119.582 1.50 +R1C C22 C23 C32 119.648 1.50 +R1C C25 C24 C29 117.460 1.50 +R1C C25 C24 C23 123.260 1.50 +R1C C29 C24 C23 119.280 1.50 +R1C C26 C25 C24 121.302 1.50 +R1C C26 C25 H25 119.325 1.50 +R1C C24 C25 H25 119.373 1.50 +R1C C27 C26 C25 120.260 1.50 +R1C C27 C26 H26 119.887 1.50 +R1C C25 C26 H26 119.853 1.50 +R1C C26 C27 C28 120.282 1.50 +R1C C26 C27 H27 119.844 1.50 +R1C C28 C27 H27 119.874 1.50 +R1C C27 C28 C29 121.027 1.50 +R1C C27 C28 H28 119.654 1.50 +R1C C29 C28 H28 119.319 1.50 +R1C C28 C29 C24 119.669 1.50 +R1C C28 C29 C30 120.670 1.50 +R1C C24 C29 C30 119.662 1.50 +R1C C29 C30 C31 121.132 1.50 +R1C C29 C30 H30 119.212 1.50 +R1C C31 C30 H30 119.656 1.50 +R1C C30 C31 C32 121.425 1.50 +R1C C30 C31 H31 119.322 1.50 +R1C C32 C31 H31 119.253 1.50 +R1C C23 C32 C31 118.919 1.50 +R1C C23 C32 C33 119.789 1.50 +R1C C31 C32 C33 121.292 1.50 +R1C C32 C33 C38 119.487 1.50 +R1C C32 C33 C34 122.562 1.50 +R1C C38 C33 C34 117.951 1.50 +R1C C33 C34 C35 121.309 1.50 +R1C C33 C34 H34 119.370 1.50 +R1C C35 C34 H34 119.321 1.50 +R1C C34 C35 C36 120.267 1.50 +R1C C34 C35 H35 119.850 1.50 +R1C C36 C35 H35 119.883 1.50 +R1C C37 C36 C35 120.289 1.50 +R1C C37 C36 H36 119.871 1.50 +R1C C35 C36 H36 119.840 1.50 +R1C C38 C37 C36 120.927 1.50 +R1C C38 C37 H37 119.522 1.50 +R1C C36 C37 H37 119.551 1.50 +R1C C21 C38 C33 119.648 1.50 +R1C C21 C38 C37 121.095 3.00 +R1C C33 C38 C37 119.257 1.50 +R1C C1 N1 C5 117.421 1.50 +R1C C6 N2 C10 117.421 1.50 +R1C C11 N3 C15 117.421 1.50 +R1C C16 N4 C20 117.421 1.50 +R1C C2 C1 N1 123.665 1.50 +R1C C2 C1 H1 118.470 1.50 +R1C N1 C1 H1 117.868 1.86 +R1C C3 C2 C1 118.494 1.50 +R1C C3 C2 H2 120.818 1.50 +R1C C1 C2 H2 120.683 1.50 +R1C C2 C3 C4 119.277 1.50 +R1C C2 C3 H3 120.455 1.50 +R1C C4 C3 H3 120.268 1.50 +R1C C3 C4 C5 119.060 1.50 +R1C C3 C4 H4 120.573 1.50 +R1C C5 C4 H4 120.367 1.50 +R1C C4 C5 N1 122.085 1.50 +R1C C4 C5 C6 121.334 1.50 +R1C N1 C5 C6 116.581 1.50 +R1C C5 C6 N2 116.581 1.50 +R1C C5 C6 C7 121.334 1.50 +R1C N2 C6 C7 122.085 1.50 +R1C C6 C7 C8 119.060 1.50 +R1C C6 C7 H7 120.367 1.50 +R1C C8 C7 H7 120.573 1.50 +R1C C7 C8 C9 119.277 1.50 +R1C C7 C8 H8 120.268 1.50 +R1C C9 C8 H8 120.455 1.50 +R1C C10 C9 C8 118.494 1.50 +R1C C10 C9 H9 120.683 1.50 +R1C C8 C9 H9 120.818 1.50 +R1C N2 C10 C9 123.665 1.50 +R1C N2 C10 H10 117.868 1.86 +R1C C9 C10 H10 118.470 1.50 +R1C C12 C11 N3 123.665 1.50 +R1C C12 C11 H11 118.470 1.50 +R1C N3 C11 H11 117.868 1.86 +R1C C11 C12 C13 118.494 1.50 +R1C C11 C12 H12 120.683 1.50 +R1C C13 C12 H12 120.818 1.50 +R1C C12 C13 C14 119.277 1.50 +R1C C12 C13 H13 120.455 1.50 +R1C C14 C13 H13 120.268 1.50 +R1C C13 C14 C15 119.060 1.50 +R1C C13 C14 H14 120.573 1.50 +R1C C15 C14 H14 120.367 1.50 +R1C N3 C15 C14 122.085 1.50 +R1C N3 C15 C16 116.581 1.50 +R1C C14 C15 C16 121.334 1.50 +R1C C15 C16 N4 116.581 1.50 +R1C C15 C16 C17 121.334 1.50 +R1C N4 C16 C17 122.085 1.50 +R1C C16 C17 C18 119.060 1.50 +R1C C16 C17 H17 120.367 1.50 +R1C C18 C17 H17 120.573 1.50 +R1C C17 C18 C19 119.277 1.50 +R1C C17 C18 H18 120.268 1.50 +R1C C19 C18 H18 120.455 1.50 +R1C C20 C19 C18 118.494 1.50 +R1C C20 C19 H19 120.683 1.50 +R1C C18 C19 H19 120.818 1.50 +R1C N4 C20 C19 123.665 1.50 +R1C N4 C20 H20 117.868 1.86 +R1C C19 C20 H20 118.470 1.50 +R1C N6 RH N2 180.0 7.319 +R1C N6 RH N3 90.1 5.91 +R1C N6 RH N4 90.1 5.91 +R1C N6 RH N5 90.1 5.91 +R1C N6 RH N1 90.1 5.91 +R1C N2 RH N3 90.1 5.91 +R1C N2 RH N4 90.1 5.91 +R1C N2 RH N5 90.1 5.91 +R1C N2 RH N1 90.1 5.91 +R1C N3 RH N4 90.1 5.91 +R1C N3 RH N5 180.0 7.319 +R1C N3 RH N1 90.1 5.91 +R1C N4 RH N5 90.1 5.91 +R1C N4 RH N1 180.0 7.319 +R1C N5 RH N1 90.1 5.91 loop_ _chem_comp_tor.comp_id @@ -432,160 +502,258 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R1C CONST_1 H20 C20 C19 C18 180.000 0.000 0 -R1C CONST_2 C20 C19 C18 C17 0.000 0.000 0 -R1C CONST_3 C19 C18 C17 C16 0.000 0.000 0 -R1C CONST_4 C18 C17 C16 C15 180.000 0.000 0 -R1C CONST_5 C17 C16 C15 N3 180.000 0.000 0 -R1C CONST_6 C16 C15 C14 C13 180.000 0.000 0 -R1C CONST_7 C15 C14 C13 C12 0.000 0.000 0 -R1C CONST_8 C14 C13 C12 C11 0.000 0.000 0 -R1C CONST_9 C13 C12 C11 N3 0.000 0.000 0 -R1C var_1 C16 C15 N3 RH 0.000 20.000 1 -R1C CONST_10 C15 N3 C11 C12 0.000 0.000 0 -R1C CONST_11 H20 C20 N4 RH 0.000 0.000 0 -R1C CONST_12 C20 N4 C16 C17 0.000 0.000 0 -R1C var_2 C16 N4 RH N3 0.000 20.000 1 -R1C var_3 C21 N5 RH N6 0.000 20.000 1 -R1C var_4 C5 N1 RH N2 0.000 20.000 1 -R1C var_5 C15 N3 RH N4 0.000 20.000 1 -R1C var_6 C6 N2 RH N1 0.000 20.000 1 -R1C CONST_13 RH N2 C6 C7 -150.000 0.000 0 -R1C CONST_14 RH N2 C10 C9 150.000 0.000 0 -R1C CONST_15 N2 C10 C9 C8 0.000 0.000 0 -R1C CONST_16 C10 C9 C8 C7 0.000 0.000 0 -R1C CONST_17 C9 C8 C7 C6 0.000 0.000 0 -R1C CONST_18 C8 C7 C6 C5 180.000 0.000 0 -R1C CONST_19 C7 C6 C5 N1 180.000 0.000 0 -R1C CONST_20 C6 C5 C4 C3 180.000 0.000 0 -R1C CONST_21 C5 C4 C3 C2 0.000 0.000 0 -R1C CONST_22 C4 C3 C2 C1 0.000 0.000 0 -R1C CONST_23 C3 C2 C1 N1 0.000 0.000 0 -R1C CONST_24 C6 C5 N1 RH 0.000 0.000 0 -R1C CONST_25 C5 N1 C1 C2 0.000 0.000 0 -R1C var_7 C22 N6 RH N5 0.000 20.000 1 -R1C var_8 RH N6 C22 C23 180.000 20.000 1 -R1C CONST_26 N6 C22 C23 C32 180.000 0.000 0 -R1C CONST_27 C22 C23 C24 C29 180.000 0.000 0 -R1C CONST_28 C22 C23 C32 C31 180.000 0.000 0 -R1C CONST_29 C23 C32 C33 C38 0.000 0.000 0 -R1C CONST_30 C32 C33 C34 C35 180.000 0.000 0 -R1C CONST_31 C32 C33 C38 C21 0.000 0.000 0 -R1C CONST_32 C33 C38 C37 C36 0.000 0.000 0 -R1C CONST_33 C38 C37 C36 C35 0.000 0.000 0 -R1C CONST_34 C37 C36 C35 C34 0.000 0.000 0 -R1C CONST_35 C36 C35 C34 C33 0.000 0.000 0 -R1C CONST_36 C33 C38 C21 N5 180.000 0.000 0 -R1C CONST_37 C38 C21 C22 N6 180.000 0.000 0 -R1C var_9 C38 C21 N5 RH 180.000 20.000 1 -R1C CONST_38 C23 C32 C31 C30 0.000 0.000 0 -R1C CONST_39 C32 C31 C30 C29 0.000 0.000 0 -R1C CONST_40 C31 C30 C29 C28 180.000 0.000 0 -R1C CONST_41 C30 C29 C24 C23 0.000 0.000 0 -R1C CONST_42 C29 C24 C25 C26 0.000 0.000 0 -R1C CONST_43 C30 C29 C28 C27 180.000 0.000 0 -R1C CONST_44 C29 C28 C27 C26 0.000 0.000 0 -R1C CONST_45 C28 C27 C26 C25 0.000 0.000 0 -R1C CONST_46 C27 C26 C25 C24 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R1C chir_01 N3 RH C11 C15 negativ . . . . . -R1C chir_02 RH N4 N1 N6 cross4 N5 N2 N3 . . +R1C const_101 C24 C29 C30 C31 0.000 0.0 1 +R1C const_104 C28 C29 C30 H30 0.000 0.0 1 +R1C const_105 C29 C30 C31 C32 0.000 0.0 1 +R1C const_108 H30 C30 C31 H31 0.000 0.0 1 +R1C const_109 C30 C31 C32 C23 0.000 0.0 1 +R1C const_112 H31 C31 C32 C33 0.000 0.0 1 +R1C const_85 C23 C32 C33 C38 0.000 0.0 1 +R1C const_88 C31 C32 C33 C34 0.000 0.0 1 +R1C const_167 C38 C33 C34 C35 0.000 0.0 1 +R1C const_170 C32 C33 C34 H34 0.000 0.0 1 +R1C const_89 C32 C33 C38 C21 0.000 0.0 1 +R1C const_92 C34 C33 C38 C37 0.000 0.0 1 +R1C const_145 C33 C34 C35 C36 0.000 0.0 1 +R1C const_148 H34 C34 C35 H35 0.000 0.0 1 +R1C const_141 C34 C35 C36 C37 0.000 0.0 1 +R1C const_144 H35 C35 C36 H36 0.000 0.0 1 +R1C const_137 C35 C36 C37 C38 0.000 0.0 1 +R1C const_140 H36 C36 C37 H37 0.000 0.0 1 +R1C const_133 C36 C37 C38 C33 0.000 0.0 1 +R1C const_136 H37 C37 C38 C21 0.000 0.0 1 +R1C const_55 C2 C1 N1 C5 0.000 0.0 1 +R1C const_149 C4 C5 N1 C1 0.000 0.0 1 +R1C const_sp2_sp2_1 C7 C6 N2 C10 0.000 0.0 1 +R1C const_165 C9 C10 N2 C6 0.000 0.0 1 +R1C const_19 C12 C11 N3 C15 0.000 0.0 1 +R1C const_155 C14 C15 N3 C11 0.000 0.0 1 +R1C const_37 C17 C16 N4 C20 0.000 0.0 1 +R1C const_171 C19 C20 N4 C16 0.000 0.0 1 +R1C const_57 N1 C1 C2 C3 0.000 0.0 1 +R1C const_60 H1 C1 C2 H2 0.000 0.0 1 +R1C const_61 C1 C2 C3 C4 0.000 0.0 1 +R1C const_64 H2 C2 C3 H3 0.000 0.0 1 +R1C const_65 C2 C3 C4 C5 0.000 0.0 1 +R1C const_68 H3 C3 C4 H4 0.000 0.0 1 +R1C const_69 C3 C4 C5 N1 0.000 0.0 1 +R1C const_72 H4 C4 C5 C6 0.000 0.0 1 +R1C sp2_sp2_151 C4 C5 C6 C7 180.000 5.0 2 +R1C sp2_sp2_154 N1 C5 C6 N2 180.000 5.0 2 +R1C const_sp2_sp2_3 N2 C6 C7 C8 0.000 0.0 1 +R1C const_sp2_sp2_6 C5 C6 C7 H7 0.000 0.0 1 +R1C const_161 C22 C21 C38 C33 0.000 0.0 1 +R1C const_164 N5 C21 C38 C37 0.000 0.0 1 +R1C const_73 C38 C21 C22 C23 0.000 0.0 1 +R1C const_76 N5 C21 C22 N6 0.000 0.0 1 +R1C const_sp2_sp2_7 C6 C7 C8 C9 0.000 0.0 1 +R1C const_10 H7 C7 C8 H8 0.000 0.0 1 +R1C const_11 C7 C8 C9 C10 0.000 0.0 1 +R1C const_14 H8 C8 C9 H9 0.000 0.0 1 +R1C const_15 N2 C10 C9 C8 0.000 0.0 1 +R1C const_18 H10 C10 C9 H9 0.000 0.0 1 +R1C const_21 N3 C11 C12 C13 0.000 0.0 1 +R1C const_24 H11 C11 C12 H12 0.000 0.0 1 +R1C const_25 C11 C12 C13 C14 0.000 0.0 1 +R1C const_28 H12 C12 C13 H13 0.000 0.0 1 +R1C const_29 C12 C13 C14 C15 0.000 0.0 1 +R1C const_32 H13 C13 C14 H14 0.000 0.0 1 +R1C const_33 C13 C14 C15 N3 0.000 0.0 1 +R1C const_36 H14 C14 C15 C16 0.000 0.0 1 +R1C sp2_sp2_157 C14 C15 C16 C17 180.000 5.0 2 +R1C sp2_sp2_160 N3 C15 C16 N4 180.000 5.0 2 +R1C const_39 N4 C16 C17 C18 0.000 0.0 1 +R1C const_42 C15 C16 C17 H17 0.000 0.0 1 +R1C const_77 C21 C22 C23 C32 0.000 0.0 1 +R1C const_80 N6 C22 C23 C24 0.000 0.0 1 +R1C const_43 C16 C17 C18 C19 0.000 0.0 1 +R1C const_46 H17 C17 C18 H18 0.000 0.0 1 +R1C const_47 C17 C18 C19 C20 0.000 0.0 1 +R1C const_50 H18 C18 C19 H19 0.000 0.0 1 +R1C const_51 C18 C19 C20 N4 0.000 0.0 1 +R1C const_54 H19 C19 C20 H20 0.000 0.0 1 +R1C const_81 C24 C23 C32 C31 0.000 0.0 1 +R1C const_84 C22 C23 C32 C33 0.000 0.0 1 +R1C const_93 C32 C23 C24 C29 0.000 0.0 1 +R1C const_96 C22 C23 C24 C25 0.000 0.0 1 +R1C const_97 C25 C24 C29 C28 0.000 0.0 1 +R1C const_100 C23 C24 C29 C30 0.000 0.0 1 +R1C const_113 C29 C24 C25 C26 0.000 0.0 1 +R1C const_116 C23 C24 C25 H25 0.000 0.0 1 +R1C const_117 C24 C25 C26 C27 0.000 0.0 1 +R1C const_120 H25 C25 C26 H26 0.000 0.0 1 +R1C const_121 C25 C26 C27 C28 0.000 0.0 1 +R1C const_124 H26 C26 C27 H27 0.000 0.0 1 +R1C const_125 C26 C27 C28 C29 0.000 0.0 1 +R1C const_128 H27 C27 C28 H28 0.000 0.0 1 +R1C const_129 C27 C28 C29 C24 0.000 0.0 1 +R1C const_132 H28 C28 C29 C30 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R1C plan-1 N5 0.020 -R1C plan-1 RH 0.020 -R1C plan-1 C21 0.020 -R1C plan-2 N6 0.020 -R1C plan-2 RH 0.020 -R1C plan-2 C22 0.020 +R1C plan-1 C22 0.020 +R1C plan-1 C23 0.020 +R1C plan-1 C24 0.020 +R1C plan-1 C25 0.020 +R1C plan-1 C28 0.020 +R1C plan-1 C29 0.020 +R1C plan-1 C30 0.020 +R1C plan-1 C31 0.020 +R1C plan-1 C32 0.020 +R1C plan-1 C33 0.020 +R1C plan-1 H30 0.020 +R1C plan-1 H31 0.020 +R1C plan-2 C23 0.020 +R1C plan-2 C24 0.020 +R1C plan-2 C25 0.020 +R1C plan-2 C26 0.020 +R1C plan-2 C27 0.020 +R1C plan-2 C28 0.020 +R1C plan-2 C29 0.020 +R1C plan-2 C30 0.020 +R1C plan-2 H25 0.020 +R1C plan-2 H26 0.020 +R1C plan-2 H27 0.020 +R1C plan-2 H28 0.020 R1C plan-3 C21 0.020 -R1C plan-3 N5 0.020 R1C plan-3 C22 0.020 -R1C plan-3 C38 0.020 -R1C plan-3 N6 0.020 R1C plan-3 C23 0.020 R1C plan-3 C24 0.020 -R1C plan-3 C32 0.020 -R1C plan-3 C30 0.020 R1C plan-3 C31 0.020 -R1C plan-3 C25 0.020 -R1C plan-3 C29 0.020 -R1C plan-3 C26 0.020 -R1C plan-3 C27 0.020 -R1C plan-3 C28 0.020 -R1C plan-3 H25 0.020 -R1C plan-3 H26 0.020 -R1C plan-3 H27 0.020 -R1C plan-3 H28 0.020 -R1C plan-3 H30 0.020 -R1C plan-3 H31 0.020 +R1C plan-3 C32 0.020 R1C plan-3 C33 0.020 R1C plan-3 C34 0.020 -R1C plan-3 C35 0.020 -R1C plan-3 C36 0.020 R1C plan-3 C37 0.020 -R1C plan-3 H34 0.020 -R1C plan-3 H35 0.020 -R1C plan-3 H36 0.020 -R1C plan-3 H37 0.020 -R1C plan-4 N1 0.020 -R1C plan-4 RH 0.020 -R1C plan-4 C1 0.020 -R1C plan-4 C5 0.020 -R1C plan-4 C2 0.020 -R1C plan-4 C3 0.020 -R1C plan-4 C4 0.020 -R1C plan-4 H1 0.020 -R1C plan-4 H2 0.020 -R1C plan-4 H3 0.020 -R1C plan-4 H4 0.020 -R1C plan-4 C6 0.020 -R1C plan-4 N2 0.020 -R1C plan-4 C10 0.020 -R1C plan-4 C7 0.020 -R1C plan-4 C8 0.020 -R1C plan-4 C9 0.020 -R1C plan-4 H7 0.020 -R1C plan-4 H8 0.020 -R1C plan-4 H9 0.020 -R1C plan-4 H10 0.020 -R1C plan-5 N4 0.020 -R1C plan-5 RH 0.020 -R1C plan-5 C16 0.020 -R1C plan-5 C20 0.020 -R1C plan-5 C17 0.020 -R1C plan-5 C18 0.020 -R1C plan-5 C19 0.020 -R1C plan-5 C15 0.020 -R1C plan-5 H17 0.020 -R1C plan-5 H18 0.020 -R1C plan-5 H19 0.020 -R1C plan-5 H20 0.020 -R1C plan-6 C11 0.020 -R1C plan-6 N3 0.020 -R1C plan-6 C12 0.020 -R1C plan-6 H11 0.020 -R1C plan-6 C13 0.020 -R1C plan-6 C14 0.020 -R1C plan-6 C15 0.020 -R1C plan-6 H12 0.020 -R1C plan-6 H13 0.020 -R1C plan-6 H14 0.020 -R1C plan-6 C16 0.020 +R1C plan-3 C38 0.020 +R1C plan-3 N5 0.020 +R1C plan-3 N6 0.020 +R1C plan-4 C21 0.020 +R1C plan-4 C32 0.020 +R1C plan-4 C33 0.020 +R1C plan-4 C34 0.020 +R1C plan-4 C35 0.020 +R1C plan-4 C36 0.020 +R1C plan-4 C37 0.020 +R1C plan-4 C38 0.020 +R1C plan-4 H34 0.020 +R1C plan-4 H35 0.020 +R1C plan-4 H36 0.020 +R1C plan-4 H37 0.020 +R1C plan-5 C1 0.020 +R1C plan-5 C2 0.020 +R1C plan-5 C3 0.020 +R1C plan-5 C4 0.020 +R1C plan-5 C5 0.020 +R1C plan-5 C6 0.020 +R1C plan-5 H1 0.020 +R1C plan-5 H2 0.020 +R1C plan-5 H3 0.020 +R1C plan-5 H4 0.020 +R1C plan-5 N1 0.020 +R1C plan-6 C10 0.020 +R1C plan-6 C5 0.020 +R1C plan-6 C6 0.020 +R1C plan-6 C7 0.020 +R1C plan-6 C8 0.020 +R1C plan-6 C9 0.020 +R1C plan-6 H10 0.020 +R1C plan-6 H7 0.020 +R1C plan-6 H8 0.020 +R1C plan-6 H9 0.020 +R1C plan-6 N2 0.020 +R1C plan-7 C11 0.020 +R1C plan-7 C12 0.020 +R1C plan-7 C13 0.020 +R1C plan-7 C14 0.020 +R1C plan-7 C15 0.020 +R1C plan-7 C16 0.020 +R1C plan-7 H11 0.020 +R1C plan-7 H12 0.020 +R1C plan-7 H13 0.020 +R1C plan-7 H14 0.020 +R1C plan-7 N3 0.020 +R1C plan-8 C15 0.020 +R1C plan-8 C16 0.020 +R1C plan-8 C17 0.020 +R1C plan-8 C18 0.020 +R1C plan-8 C19 0.020 +R1C plan-8 C20 0.020 +R1C plan-8 H17 0.020 +R1C plan-8 H18 0.020 +R1C plan-8 H19 0.020 +R1C plan-8 H20 0.020 +R1C plan-8 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R1C ring-1 C23 YES +R1C ring-1 C24 YES +R1C ring-1 C29 YES +R1C ring-1 C30 YES +R1C ring-1 C31 YES +R1C ring-1 C32 YES +R1C ring-2 C24 YES +R1C ring-2 C25 YES +R1C ring-2 C26 YES +R1C ring-2 C27 YES +R1C ring-2 C28 YES +R1C ring-2 C29 YES +R1C ring-3 C21 YES +R1C ring-3 C22 YES +R1C ring-3 C23 YES +R1C ring-3 C32 YES +R1C ring-3 C33 YES +R1C ring-3 C38 YES +R1C ring-4 C33 YES +R1C ring-4 C34 YES +R1C ring-4 C35 YES +R1C ring-4 C36 YES +R1C ring-4 C37 YES +R1C ring-4 C38 YES +R1C ring-5 N1 YES +R1C ring-5 C1 YES +R1C ring-5 C2 YES +R1C ring-5 C3 YES +R1C ring-5 C4 YES +R1C ring-5 C5 YES +R1C ring-6 N2 YES +R1C ring-6 C6 YES +R1C ring-6 C7 YES +R1C ring-6 C8 YES +R1C ring-6 C9 YES +R1C ring-6 C10 YES +R1C ring-7 N3 YES +R1C ring-7 C11 YES +R1C ring-7 C12 YES +R1C ring-7 C13 YES +R1C ring-7 C14 YES +R1C ring-7 C15 YES +R1C ring-8 N4 YES +R1C ring-8 C16 YES +R1C ring-8 C17 YES +R1C ring-8 C18 YES +R1C ring-8 C19 YES +R1C ring-8 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R1C acedrg 289 "dictionary generator" +R1C acedrg_database 12 "data source" +R1C rdkit 2019.09.1 "Chemoinformatics tool" +R1C servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R1C servalcat 0.4.62 'optimization tool' diff --git a/r/R1N.cif b/r/R1N.cif new file mode 100644 index 0000000000..635dcdd481 --- /dev/null +++ b/r/R1N.cif @@ -0,0 +1,421 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R1N R1N . NON-POLYMER 47 22 . + +data_comp_R1N + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R1N RH RH RH RH 3.00 0.968 26.587 33.823 +R1N C1 C1 C CR5 -1 1.184 28.454 32.145 +R1N C2 C2 C CH3 0 0.372 27.051 31.110 +R1N C3 C3 C CH3 0 1.234 29.735 33.571 +R1N C4 C4 C CR56 0 3.077 29.437 31.473 +R1N C5 C5 C CR56 0 2.758 28.434 30.557 +R1N C6 C6 C CR16 0 3.573 28.172 29.464 +R1N C7 C7 C CR16 0 4.707 28.945 29.332 +R1N C8 C8 C CR16 0 5.024 29.941 30.244 +R1N C9 C9 C CR16 0 4.222 30.210 31.331 +R1N C10 C10 C CR5 -1 2.980 26.421 34.471 +R1N C11 C11 C CH3 0 4.154 27.296 34.121 +R1N C12 C12 C CR5 0 2.540 25.258 33.744 +R1N C13 C13 C CH3 0 3.140 24.711 32.477 +R1N C14 C14 C CR5 0 1.409 24.701 34.445 +R1N C15 C15 C CH3 0 0.603 23.495 34.044 +R1N C16 C16 C CR5 0 1.151 25.521 35.599 +R1N C17 C17 C CH3 0 0.050 25.257 36.592 +R1N C18 C18 C CR5 0 2.124 26.583 35.619 +R1N C19 C19 C CH3 0 2.255 27.656 36.667 +R1N N1 N1 N NR5 0 1.590 27.848 30.950 +R1N N2 N2 N NR5 1 2.108 29.468 32.430 +R1N CL1 CL1 CL CL -1 -1.198 27.520 34.367 +R1N H1 H1 H H 0 0.044 26.857 30.219 +R1N H2 H2 H H 0 -0.350 27.496 31.586 +R1N H3 H3 H H 0 0.574 26.199 31.528 +R1N H4 H4 H H 0 1.561 30.541 33.998 +R1N H5 H5 H H 0 1.272 29.026 34.231 +R1N H6 H6 H H 0 0.311 29.909 33.310 +R1N H7 H7 H H 0 3.364 27.497 28.843 +R1N H8 H8 H H 0 5.281 28.792 28.602 +R1N H9 H9 H H 0 5.807 30.447 30.117 +R1N H10 H10 H H 0 4.440 30.887 31.947 +R1N H11 H11 H H 0 3.961 28.218 34.352 +R1N H12 H12 H H 0 4.334 27.247 33.169 +R1N H13 H13 H H 0 4.937 26.999 34.611 +R1N H14 H14 H H 0 3.088 23.742 32.476 +R1N H15 H15 H H 0 4.073 24.969 32.410 +R1N H16 H16 H H 0 2.658 25.057 31.710 +R1N H17 H17 H H 0 0.284 23.028 34.832 +R1N H18 H18 H H 0 1.151 22.884 33.526 +R1N H19 H19 H H 0 -0.156 23.775 33.508 +R1N H20 H20 H H 0 0.126 25.856 37.351 +R1N H21 H21 H H 0 0.113 24.343 36.912 +R1N H22 H22 H H 0 -0.813 25.384 36.169 +R1N H23 H23 H H 0 1.395 27.820 37.086 +R1N H24 H24 H H 0 2.562 28.482 36.261 +R1N H25 H25 H H 0 2.892 27.374 37.343 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R1N C1 C[5a](N[5a]C[5a,6a]C)2{2|C<3>} +R1N C2 C(N[5a]C[5a,6a]C[5a])(H)3 +R1N C3 C(N[5a]C[5a,6a]C[5a])(H)3 +R1N C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>} +R1N C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>} +R1N C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R1N C7 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +R1N C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +R1N C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R1N C10 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C11 C(C[5a]C[5a]2)(H)3 +R1N C12 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C13 C(C[5a]C[5a]2)(H)3 +R1N C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C15 C(C[5a]C[5a]2)(H)3 +R1N C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C17 C(C[5a]C[5a]2)(H)3 +R1N C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +R1N C19 C(C[5a]C[5a]2)(H)3 +R1N N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>} +R1N N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>} +R1N CL1 Cl +R1N H1 H(CN[5a]HH) +R1N H2 H(CN[5a]HH) +R1N H3 H(CN[5a]HH) +R1N H4 H(CN[5a]HH) +R1N H5 H(CN[5a]HH) +R1N H6 H(CN[5a]HH) +R1N H7 H(C[6a]C[5a,6a]C[6a]) +R1N H8 H(C[6a]C[6a]2) +R1N H9 H(C[6a]C[6a]2) +R1N H10 H(C[6a]C[5a,6a]C[6a]) +R1N H11 H(CC[5a]HH) +R1N H12 H(CC[5a]HH) +R1N H13 H(CC[5a]HH) +R1N H14 H(CC[5a]HH) +R1N H15 H(CC[5a]HH) +R1N H16 H(CC[5a]HH) +R1N H17 H(CC[5a]HH) +R1N H18 H(CC[5a]HH) +R1N H19 H(CC[5a]HH) +R1N H20 H(CC[5a]HH) +R1N H21 H(CC[5a]HH) +R1N H22 H(CC[5a]HH) +R1N H23 H(CC[5a]HH) +R1N H24 H(CC[5a]HH) +R1N H25 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R1N C1 RH SING n 2.16 0.06 2.16 0.06 +R1N C10 RH SING n 2.16 0.06 2.16 0.06 +R1N C12 RH SING n 2.16 0.06 2.16 0.06 +R1N C14 RH SING n 2.16 0.06 2.16 0.06 +R1N C16 RH SING n 2.16 0.06 2.16 0.06 +R1N C18 RH SING n 2.16 0.06 2.16 0.06 +R1N RH CL1 SING n 2.41 0.02 2.41 0.02 +R1N C1 N1 SINGLE y 1.361 0.0200 1.361 0.0200 +R1N C1 N2 DOUBLE y 1.361 0.0200 1.361 0.0200 +R1N C2 N1 SINGLE n 1.455 0.0100 1.455 0.0100 +R1N C3 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +R1N C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +R1N C4 C9 SINGLE y 1.388 0.0100 1.388 0.0100 +R1N C4 N2 SINGLE y 1.364 0.0100 1.364 0.0100 +R1N C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 +R1N C5 N1 SINGLE y 1.364 0.0100 1.364 0.0100 +R1N C6 C7 DOUBLE y 1.378 0.0115 1.378 0.0115 +R1N C7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 +R1N C8 C9 DOUBLE y 1.378 0.0115 1.378 0.0115 +R1N C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 +R1N C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 +R1N C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C12 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +R1N C14 C15 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C14 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +R1N C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C16 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +R1N C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +R1N C2 H1 SINGLE n 1.092 0.0100 0.969 0.0168 +R1N C2 H2 SINGLE n 1.092 0.0100 0.969 0.0168 +R1N C2 H3 SINGLE n 1.092 0.0100 0.969 0.0168 +R1N C3 H4 SINGLE n 1.092 0.0100 0.969 0.0168 +R1N C3 H5 SINGLE n 1.092 0.0100 0.969 0.0168 +R1N C3 H6 SINGLE n 1.092 0.0100 0.969 0.0168 +R1N C6 H7 SINGLE n 1.085 0.0150 0.941 0.0169 +R1N C7 H8 SINGLE n 1.085 0.0150 0.941 0.0176 +R1N C8 H9 SINGLE n 1.085 0.0150 0.941 0.0176 +R1N C9 H10 SINGLE n 1.085 0.0150 0.941 0.0169 +R1N C11 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C11 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C11 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C13 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C13 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C13 H16 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C15 H17 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C15 H18 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C15 H19 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C17 H20 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C17 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C17 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C19 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C19 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +R1N C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R1N N1 C1 N2 108.191 3.00 +R1N N1 C2 H1 109.520 2.34 +R1N N1 C2 H2 109.520 2.34 +R1N N1 C2 H3 109.520 2.34 +R1N H1 C2 H2 109.437 2.37 +R1N H1 C2 H3 109.437 2.37 +R1N H2 C2 H3 109.437 2.37 +R1N N2 C3 H4 109.520 2.34 +R1N N2 C3 H5 109.520 2.34 +R1N N2 C3 H6 109.520 2.34 +R1N H4 C3 H5 109.437 2.37 +R1N H4 C3 H6 109.437 2.37 +R1N H5 C3 H6 109.437 2.37 +R1N C5 C4 C9 121.491 1.50 +R1N C5 C4 N2 107.713 1.50 +R1N C9 C4 N2 130.796 2.16 +R1N C4 C5 C6 121.491 1.50 +R1N C4 C5 N1 107.713 1.50 +R1N C6 C5 N1 130.796 2.16 +R1N C5 C6 C7 116.822 1.50 +R1N C5 C6 H7 121.698 1.50 +R1N C7 C6 H7 121.480 1.50 +R1N C6 C7 C8 121.686 1.50 +R1N C6 C7 H8 119.098 1.50 +R1N C8 C7 H8 119.216 1.50 +R1N C7 C8 C9 121.686 1.50 +R1N C7 C8 H9 119.216 1.50 +R1N C9 C8 H9 119.098 1.50 +R1N C4 C9 C8 116.822 1.50 +R1N C4 C9 H10 121.698 1.50 +R1N C8 C9 H10 121.480 1.50 +R1N C11 C10 C12 126.000 3.00 +R1N C11 C10 C18 126.000 3.00 +R1N C12 C10 C18 108.000 1.50 +R1N C10 C11 H11 109.590 1.50 +R1N C10 C11 H12 109.590 1.50 +R1N C10 C11 H13 109.590 1.50 +R1N H11 C11 H12 109.322 1.87 +R1N H11 C11 H13 109.322 1.87 +R1N H12 C11 H13 109.322 1.87 +R1N C10 C12 C13 126.000 3.00 +R1N C10 C12 C14 108.000 1.50 +R1N C13 C12 C14 126.000 3.00 +R1N C12 C13 H14 109.590 1.50 +R1N C12 C13 H15 109.590 1.50 +R1N C12 C13 H16 109.590 1.50 +R1N H14 C13 H15 109.322 1.87 +R1N H14 C13 H16 109.322 1.87 +R1N H15 C13 H16 109.322 1.87 +R1N C12 C14 C15 126.000 3.00 +R1N C12 C14 C16 108.000 1.50 +R1N C15 C14 C16 126.000 3.00 +R1N C14 C15 H17 109.590 1.50 +R1N C14 C15 H18 109.590 1.50 +R1N C14 C15 H19 109.590 1.50 +R1N H17 C15 H18 109.322 1.87 +R1N H17 C15 H19 109.322 1.87 +R1N H18 C15 H19 109.322 1.87 +R1N C14 C16 C17 126.000 3.00 +R1N C14 C16 C18 108.000 1.50 +R1N C17 C16 C18 126.000 3.00 +R1N C16 C17 H20 109.590 1.50 +R1N C16 C17 H21 109.590 1.50 +R1N C16 C17 H22 109.590 1.50 +R1N H20 C17 H21 109.322 1.87 +R1N H20 C17 H22 109.322 1.87 +R1N H21 C17 H22 109.322 1.87 +R1N C10 C18 C16 108.000 1.50 +R1N C10 C18 C19 126.000 3.00 +R1N C16 C18 C19 126.000 3.00 +R1N C18 C19 H23 109.590 1.50 +R1N C18 C19 H24 109.590 1.50 +R1N C18 C19 H25 109.590 1.50 +R1N H23 C19 H24 109.322 1.87 +R1N H23 C19 H25 109.322 1.87 +R1N H24 C19 H25 109.322 1.87 +R1N C1 N1 C2 61.575 3.00 +R1N C1 N1 C5 108.191 3.00 +R1N C2 N1 C5 190.234 1.55 +R1N C1 N2 C3 61.575 3.00 +R1N C1 N2 C4 108.191 3.00 +R1N C3 N2 C4 190.234 1.55 +R1N C1 RH C12 110.212 5.0 +R1N C1 RH C14 154.756 5.0 +R1N C1 RH CL1 75.522 5.0 +R1N C1 RH C10 90.0 5.0 +R1N C1 RH C16 154.756 5.0 +R1N C1 RH C18 110.212 5.0 +R1N C12 RH C14 49.116 5.0 +R1N C12 RH CL1 171.521 5.0 +R1N C12 RH C10 49.119 5.0 +R1N C12 RH C16 84.521 5.0 +R1N C12 RH C18 84.523 5.0 +R1N C14 RH CL1 123.523 5.0 +R1N C14 RH C10 84.52 5.0 +R1N C14 RH C16 49.119 5.0 +R1N C14 RH C18 84.521 5.0 +R1N CL1 RH C10 138.591 5.0 +R1N CL1 RH C16 92.478 5.0 +R1N CL1 RH C18 99.522 5.0 +R1N C10 RH C16 84.52 5.0 +R1N C10 RH C18 49.119 5.0 +R1N C16 RH C18 49.116 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R1N const_17 N2 C1 N1 C5 0.000 0.0 1 +R1N const_47 N1 C1 N2 C4 0.000 0.0 1 +R1N sp2_sp3_19 C10 C12 C13 H14 150.000 20.0 6 +R1N const_sp2_sp2_5 C10 C12 C14 C16 0.000 0.0 1 +R1N const_sp2_sp2_8 C13 C12 C14 C15 0.000 0.0 1 +R1N sp2_sp3_25 C12 C14 C15 H17 150.000 20.0 6 +R1N const_sp2_sp2_9 C12 C14 C16 C18 0.000 0.0 1 +R1N const_12 C15 C14 C16 C17 0.000 0.0 1 +R1N sp2_sp3_31 C14 C16 C17 H20 150.000 20.0 6 +R1N const_13 C14 C16 C18 C10 0.000 0.0 1 +R1N const_16 C17 C16 C18 C19 0.000 0.0 1 +R1N sp2_sp3_37 C10 C18 C19 H23 150.000 20.0 6 +R1N sp2_sp3_1 C1 N1 C2 H1 150.000 20.0 6 +R1N sp2_sp3_7 C1 N2 C3 H4 150.000 20.0 6 +R1N const_27 C5 C4 N2 C1 0.000 0.0 1 +R1N const_30 C9 C4 N2 C3 0.000 0.0 1 +R1N const_23 C9 C4 C5 C6 0.000 0.0 1 +R1N const_26 N2 C4 C5 N1 0.000 0.0 1 +R1N const_49 C5 C4 C9 C8 0.000 0.0 1 +R1N const_52 N2 C4 C9 H10 0.000 0.0 1 +R1N const_19 C4 C5 N1 C1 0.000 0.0 1 +R1N const_22 C6 C5 N1 C2 0.000 0.0 1 +R1N const_31 C4 C5 C6 C7 0.000 0.0 1 +R1N const_34 N1 C5 C6 H7 0.000 0.0 1 +R1N const_35 C5 C6 C7 C8 0.000 0.0 1 +R1N const_38 H7 C6 C7 H8 0.000 0.0 1 +R1N const_39 C6 C7 C8 C9 0.000 0.0 1 +R1N const_42 H8 C7 C8 H9 0.000 0.0 1 +R1N const_43 C7 C8 C9 C4 0.000 0.0 1 +R1N const_46 H9 C8 C9 H10 0.000 0.0 1 +R1N sp2_sp3_13 C12 C10 C11 H11 150.000 20.0 6 +R1N const_sp2_sp2_1 C18 C10 C12 C14 0.000 0.0 1 +R1N const_sp2_sp2_4 C11 C10 C12 C13 0.000 0.0 1 +R1N const_53 C12 C10 C18 C16 0.000 0.0 1 +R1N const_56 C11 C10 C18 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R1N plan-1 C1 0.020 +R1N plan-1 C2 0.020 +R1N plan-1 C3 0.020 +R1N plan-1 C4 0.020 +R1N plan-1 C5 0.020 +R1N plan-1 C6 0.020 +R1N plan-1 C9 0.020 +R1N plan-1 N1 0.020 +R1N plan-1 N2 0.020 +R1N plan-2 C10 0.020 +R1N plan-2 C11 0.020 +R1N plan-2 C12 0.020 +R1N plan-2 C13 0.020 +R1N plan-2 C14 0.020 +R1N plan-2 C15 0.020 +R1N plan-2 C16 0.020 +R1N plan-2 C17 0.020 +R1N plan-2 C18 0.020 +R1N plan-2 C19 0.020 +R1N plan-3 C4 0.020 +R1N plan-3 C5 0.020 +R1N plan-3 C6 0.020 +R1N plan-3 C7 0.020 +R1N plan-3 C8 0.020 +R1N plan-3 C9 0.020 +R1N plan-3 H10 0.020 +R1N plan-3 H7 0.020 +R1N plan-3 H8 0.020 +R1N plan-3 H9 0.020 +R1N plan-3 N1 0.020 +R1N plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R1N ring-1 C1 YES +R1N ring-1 C4 YES +R1N ring-1 C5 YES +R1N ring-1 N1 YES +R1N ring-1 N2 YES +R1N ring-2 C10 YES +R1N ring-2 C12 YES +R1N ring-2 C14 YES +R1N ring-2 C16 YES +R1N ring-2 C18 YES +R1N ring-3 C4 YES +R1N ring-3 C5 YES +R1N ring-3 C6 YES +R1N ring-3 C7 YES +R1N ring-3 C8 YES +R1N ring-3 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R1N acedrg 290 "dictionary generator" +R1N acedrg_database 12 "data source" +R1N rdkit 2019.09.1 "Chemoinformatics tool" +R1N servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R1N servalcat 0.4.62 'optimization tool' diff --git a/r/R1Z.cif b/r/R1Z.cif index 5d66650d24..b6f76c26bd 100644 --- a/r/R1Z.cif +++ b/r/R1Z.cif @@ -7,185 +7,265 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R1Z R1Z 'Delta-[Ru(bpy)2dppz]2+ ' NON-POLYMER 73 47 . +R1Z R1Z Delta-[Ru(bpy)2dppz]2+ NON-POLYMER 72 46 . data_comp_R1Z + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R1Z RU1 RU RU 0 14.065 4.821 15.444 -R1Z N7 N N 0.000 12.887 4.131 16.990 -R1Z C29 C CR16 0.000 11.707 4.643 17.379 -R1Z C30 C CR16 0.000 10.927 4.025 18.344 -R1Z C31 C CR16 0.000 11.381 2.861 18.940 -R1Z C32 C CR16 0.000 12.603 2.323 18.555 -R1Z C33 C CR56 0.000 13.326 2.994 17.583 -R1Z C34 C CR56 0.000 14.648 2.503 17.144 -R1Z N8 N N 0.000 15.226 3.310 16.124 -R1Z C38 C CR16 0.000 16.417 2.972 15.654 -R1Z C37 C CR16 0.000 17.149 1.808 16.219 -R1Z C36 C CR16 0.000 16.609 1.083 17.192 -R1Z C35 C CR16 0.000 15.291 1.437 17.689 -R1Z N6 N N 0.000 13.375 3.489 14.020 -R1Z C28 C CR16 0.000 12.363 2.627 14.194 -R1Z C27 C CR16 0.000 11.982 1.733 13.212 -R1Z C26 C CR16 0.000 12.673 1.733 12.015 -R1Z C25 C CR16 0.000 13.717 2.615 11.814 -R1Z C24 C CR56 0.000 14.028 3.458 12.853 -R1Z C23 C CR56 0.000 15.113 4.438 12.720 -R1Z N5 N N 0.000 15.266 5.260 13.877 -R1Z C19 C CR16 0.000 16.180 6.213 13.849 -R1Z C20 C CR16 0.000 17.058 6.406 12.675 -R1Z C21 C CR16 0.000 16.935 5.613 11.615 -R1Z C22 C CR16 0.000 15.906 4.582 11.620 -R1Z C10 C CR16 0.000 11.562 13.213 16.779 -R1Z C11 C CR66 0.000 12.304 12.030 16.901 -R1Z N4 N N 0.000 11.891 10.927 16.219 -R1Z C12 C CR66 0.000 12.645 9.826 16.322 -R1Z C1 C CR66 0.000 12.287 8.648 15.603 -R1Z C13 C CR16 0.000 11.148 8.593 14.756 -R1Z C14 C CR16 0.000 10.890 7.420 14.038 -R1Z C15 C CR16 0.000 11.740 6.353 14.225 -R1Z N1 N N 0.000 12.790 6.369 15.037 -R1Z C2 C CR56 0.000 13.067 7.488 15.724 -R1Z C3 C CR56 0.000 14.183 7.470 16.561 -R1Z C9 C CR16 0.000 11.961 14.329 17.477 -R1Z C8 C CR16 0.000 13.074 14.295 18.289 -R1Z C7 C CR16 0.000 13.856 13.160 18.400 -R1Z C6 C CR66 0.000 13.480 12.015 17.694 -R1Z N3 N N 0.000 14.216 10.876 17.815 -R1Z C5 C CR66 0.000 13.811 9.794 17.132 -R1Z C4 C CR66 0.000 14.583 8.603 17.248 -R1Z C18 C CR16 0.000 15.749 8.486 18.063 -R1Z C17 C CR16 0.000 16.425 7.268 18.153 -R1Z C16 C CR16 0.000 15.940 6.215 17.409 -R1Z N2 N N 0.000 14.865 6.298 16.632 -R1Z H291 H H 0.000 11.357 5.560 16.928 -R1Z H301 H H 0.000 9.975 4.447 18.628 -R1Z H311 H H 0.000 10.789 2.374 19.700 -R1Z H321 H H 0.000 12.976 1.412 18.999 -R1Z H381 H H 0.000 16.860 3.546 14.854 -R1Z H371 H H 0.000 18.125 1.550 15.836 -R1Z H361 H H 0.000 17.143 0.241 17.608 -R1Z H351 H H 0.000 14.830 0.863 18.479 -R1Z H281 H H 0.000 11.828 2.632 15.132 -R1Z H271 H H 0.000 11.162 1.049 13.376 -R1Z H261 H H 0.000 12.396 1.041 11.234 -R1Z H251 H H 0.000 14.264 2.641 10.883 -R1Z H191 H H 0.000 16.289 6.866 14.703 -R1Z H201 H H 0.000 17.799 7.191 12.679 -R1Z H211 H H 0.000 17.588 5.731 10.763 -R1Z H221 H H 0.000 15.773 3.939 10.762 -R1Z H101 H H 0.000 10.688 13.248 16.145 -R1Z H131 H H 0.000 10.490 9.445 14.667 -R1Z H141 H H 0.000 10.052 7.354 13.360 -R1Z H151 H H 0.000 11.540 5.445 13.676 -R1Z H91 H H 0.000 11.395 15.244 17.388 -R1Z H81 H H 0.000 13.342 15.176 18.852 -R1Z H71 H H 0.000 14.740 13.159 19.020 -R1Z H181 H H 0.000 16.110 9.343 18.612 -R1Z H171 H H 0.000 17.295 7.155 18.782 -R1Z H161 H H 0.000 16.462 5.271 17.460 +R1Z RU1 RU1 RU RU 0.00 14.527 4.583 15.103 +R1Z N7 N7 N NRD6 0 12.695 3.367 16.387 +R1Z C29 C29 C CR16 0 11.394 3.720 16.393 +R1Z C30 C30 C CR16 0 10.631 3.845 17.533 +R1Z C31 C31 C CR16 0 11.211 3.566 18.743 +R1Z C32 C32 C CR16 0 12.531 3.180 18.776 +R1Z C33 C33 C CR6 0 13.232 3.075 17.583 +R1Z C34 C34 C CR6 0 14.646 2.664 17.532 +R1Z N8 N8 N NRD6 0 15.422 3.451 16.790 +R1Z C38 C38 C CR16 0 16.712 3.076 16.659 +R1Z C37 C37 C CR16 0 17.260 1.974 17.271 +R1Z C36 C36 C CR16 0 16.442 1.175 18.026 +R1Z C35 C35 C CR16 0 15.112 1.511 18.151 +R1Z N6 N6 N NRD6 0 13.791 2.805 13.771 +R1Z C28 C28 C CR16 0 12.937 1.772 13.893 +R1Z C27 C27 C CR16 0 12.006 1.430 12.938 +R1Z C26 C26 C CR16 0 11.966 2.156 11.776 +R1Z C25 C25 C CR16 0 12.846 3.202 11.610 +R1Z C24 C24 C CR6 0 13.751 3.486 12.619 +R1Z C23 C23 C CR6 0 14.714 4.595 12.493 +R1Z N5 N5 N NRD6 0 14.374 5.731 13.107 +R1Z C19 C19 C CR16 0 15.242 6.761 12.997 +R1Z C20 C20 C CR16 0 16.439 6.689 12.325 +R1Z C21 C21 C CR16 0 16.773 5.509 11.715 +R1Z C22 C22 C CR16 0 15.904 4.444 11.799 +R1Z C10 C10 C CR16 0 11.442 13.087 17.015 +R1Z C11 C11 C CR66 0 12.287 11.945 17.046 +R1Z N4 N4 N NRD6 0 11.947 10.840 16.345 +R1Z C12 C12 C CR66 0 12.777 9.804 16.412 +R1Z C1 C1 C CR66 0 12.447 8.592 15.666 +R1Z C13 C13 C CR16 0 11.285 8.501 14.891 +R1Z C14 C14 C CR16 0 11.029 7.342 14.213 +R1Z C15 C15 C CR16 0 11.943 6.286 14.319 +R1Z N1 N1 N NRD6 0 13.059 6.323 15.041 +R1Z C2 C2 C CR66 0 13.308 7.465 15.715 +R1Z C3 C3 C CR66 0 14.520 7.503 16.491 +R1Z C9 C9 C CR16 0 11.779 14.203 17.718 +R1Z C8 C8 C CR16 0 12.962 14.246 18.485 +R1Z C7 C7 C CR16 0 13.798 13.173 18.541 +R1Z C6 C6 C CR66 0 13.485 11.988 17.821 +R1Z N3 N3 N NRD6 0 14.319 10.925 17.881 +R1Z C5 C5 C CR66 0 13.974 9.845 17.186 +R1Z C4 C4 C CR66 0 14.852 8.677 17.222 +R1Z C18 C18 C CR16 0 16.037 8.673 17.964 +R1Z C17 C17 C CR16 0 16.820 7.554 17.955 +R1Z C16 C16 C CR16 0 16.408 6.447 17.202 +R1Z N2 N2 N NRD6 0 15.293 6.389 16.484 +R1Z H291 H291 H H 0 10.990 3.913 15.565 +R1Z H301 H301 H H 0 9.729 4.114 17.481 +R1Z H311 H311 H H 0 10.714 3.638 19.541 +R1Z H321 H321 H H 0 12.951 2.979 19.598 +R1Z H381 H381 H H 0 17.279 3.633 16.150 +R1Z H371 H371 H H 0 18.174 1.769 17.166 +R1Z H361 H361 H H 0 16.782 0.406 18.452 +R1Z H351 H351 H H 0 14.531 0.977 18.668 +R1Z H281 H281 H H 0 12.958 1.275 14.695 +R1Z H271 H271 H H 0 11.416 0.708 13.078 +R1Z H261 H261 H H 0 11.346 1.943 11.098 +R1Z H251 H251 H H 0 12.838 3.715 10.818 +R1Z H191 H191 H H 0 15.015 7.574 13.419 +R1Z H201 H201 H H 0 17.015 7.436 12.284 +R1Z H211 H211 H H 0 17.585 5.426 11.243 +R1Z H221 H221 H H 0 16.113 3.621 11.386 +R1Z H101 H101 H H 0 10.648 13.069 16.505 +R1Z H131 H131 H H 0 10.684 9.224 14.831 +R1Z H141 H141 H H 0 10.256 7.252 13.684 +R1Z H151 H151 H H 0 11.753 5.491 13.851 +R1Z H91 H91 H H 0 11.212 14.958 17.692 +R1Z H81 H81 H H 0 13.179 15.029 18.966 +R1Z H71 H71 H H 0 14.587 13.212 19.057 +R1Z H181 H181 H H 0 16.299 9.429 18.462 +R1Z H171 H171 H H 0 17.623 7.525 18.444 +R1Z H161 H161 H H 0 16.959 5.698 17.211 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R1Z N7 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1Z C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1Z C30 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1Z C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1Z C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1Z N8 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1Z C38 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1Z C37 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1Z C36 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1Z C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1Z C27 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1Z C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1Z C23 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +R1Z N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R1Z C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +R1Z C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +R1Z C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +R1Z N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +R1Z C12 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +R1Z C1 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +R1Z C13 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +R1Z C14 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R1Z C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1Z N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R1Z C2 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +R1Z C3 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +R1Z C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R1Z C7 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +R1Z C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +R1Z N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +R1Z C5 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +R1Z C4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +R1Z C18 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +R1Z C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R1Z C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R1Z N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R1Z H291 H(C[6a]C[6a]N[6a]) +R1Z H301 H(C[6a]C[6a]2) +R1Z H311 H(C[6a]C[6a]2) +R1Z H321 H(C[6a]C[6a]2) +R1Z H381 H(C[6a]C[6a]N[6a]) +R1Z H371 H(C[6a]C[6a]2) +R1Z H361 H(C[6a]C[6a]2) +R1Z H351 H(C[6a]C[6a]2) +R1Z H281 H(C[6a]C[6a]N[6a]) +R1Z H271 H(C[6a]C[6a]2) +R1Z H261 H(C[6a]C[6a]2) +R1Z H251 H(C[6a]C[6a]2) +R1Z H191 H(C[6a]C[6a]N[6a]) +R1Z H201 H(C[6a]C[6a]2) +R1Z H211 H(C[6a]C[6a]2) +R1Z H221 H(C[6a]C[6a]2) +R1Z H101 H(C[6a]C[6a,6a]C[6a]) +R1Z H131 H(C[6a]C[6a,6a]C[6a]) +R1Z H141 H(C[6a]C[6a]2) +R1Z H151 H(C[6a]C[6a]N[6a]) +R1Z H91 H(C[6a]C[6a]2) +R1Z H81 H(C[6a]C[6a]2) +R1Z H71 H(C[6a]C[6a,6a]C[6a]) +R1Z H181 H(C[6a]C[6a,6a]C[6a]) +R1Z H171 H(C[6a]C[6a]2) +R1Z H161 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R1Z C21 C22 DOUB 1.379 0.020 1.379 0.020 -R1Z C21 C20 SING 1.373 0.020 1.373 0.020 -R1Z C22 C23 SING 1.388 0.016 1.388 0.016 -R1Z C25 C26 DOUB 1.379 0.020 1.379 0.020 -R1Z C25 C24 SING 1.388 0.016 1.388 0.016 -R1Z C26 C27 SING 1.373 0.020 1.373 0.020 -R1Z C20 C19 DOUB 1.381 0.018 1.381 0.018 -R1Z C23 C24 SING 1.468 0.018 1.468 0.018 -R1Z C23 N5 DOUB 1.362 0.015 1.362 0.015 -R1Z C24 N6 DOUB 1.362 0.015 1.362 0.015 -R1Z C27 C28 DOUB 1.381 0.018 1.381 0.018 -R1Z C19 N5 SING 1.343 0.016 1.343 0.016 -R1Z N5 RU1 SING 2.075 0.020 2.075 0.020 -R1Z N6 C28 SING 1.343 0.016 1.343 0.016 -R1Z N6 RU1 SING 2.075 0.020 2.075 0.020 -R1Z C14 C15 DOUB 1.381 0.018 1.381 0.018 -R1Z C14 C13 SING 1.360 0.017 1.360 0.017 -R1Z C15 N1 SING 1.331 0.016 1.331 0.016 -R1Z C13 C1 DOUB 1.397 0.014 1.397 0.014 -R1Z N1 RU1 SING 2.075 0.020 2.075 0.020 -R1Z N1 C2 DOUB 1.368 0.015 1.368 0.015 -R1Z RU1 N8 SING 2.075 0.020 2.075 0.020 -R1Z RU1 N2 SING 2.075 0.020 2.075 0.020 -R1Z RU1 N7 SING 2.075 0.020 2.075 0.020 -R1Z C1 C2 SING 1.388 0.015 1.388 0.015 -R1Z C1 C12 SING 1.458 0.015 1.458 0.015 -R1Z C38 N8 DOUB 1.343 0.016 1.343 0.016 -R1Z C38 C37 SING 1.381 0.018 1.381 0.018 -R1Z C2 C3 SING 1.425 0.018 1.425 0.018 -R1Z N8 C34 SING 1.362 0.015 1.362 0.015 -R1Z N4 C12 DOUB 1.329 0.011 1.329 0.011 -R1Z N4 C11 SING 1.348 0.013 1.348 0.013 -R1Z C37 C36 DOUB 1.373 0.020 1.373 0.020 -R1Z C12 C5 SING 1.437 0.020 1.437 0.020 -R1Z C3 N2 DOUB 1.368 0.015 1.368 0.015 -R1Z C3 C4 SING 1.388 0.015 1.388 0.015 -R1Z N2 C16 SING 1.331 0.016 1.331 0.016 -R1Z C10 C11 DOUB 1.414 0.011 1.414 0.011 -R1Z C10 C9 SING 1.372 0.017 1.372 0.017 -R1Z C11 C6 SING 1.420 0.015 1.420 0.015 -R1Z N7 C29 DOUB 1.343 0.016 1.343 0.016 -R1Z N7 C33 SING 1.362 0.015 1.362 0.015 -R1Z C5 C4 SING 1.458 0.015 1.458 0.015 -R1Z C5 N3 DOUB 1.329 0.011 1.329 0.011 -R1Z C34 C33 SING 1.468 0.018 1.468 0.018 -R1Z C34 C35 DOUB 1.388 0.016 1.388 0.016 -R1Z C36 C35 SING 1.379 0.020 1.379 0.020 -R1Z C4 C18 DOUB 1.397 0.014 1.397 0.014 -R1Z C29 C30 SING 1.381 0.018 1.381 0.018 -R1Z C16 C17 DOUB 1.381 0.018 1.381 0.018 -R1Z C9 C8 DOUB 1.373 0.020 1.373 0.020 -R1Z C33 C32 DOUB 1.388 0.016 1.388 0.016 -R1Z C6 N3 SING 1.348 0.013 1.348 0.013 -R1Z C6 C7 DOUB 1.414 0.011 1.414 0.011 -R1Z C18 C17 SING 1.360 0.017 1.360 0.017 -R1Z C8 C7 SING 1.372 0.017 1.372 0.017 -R1Z C30 C31 DOUB 1.373 0.020 1.373 0.020 -R1Z C32 C31 SING 1.379 0.020 1.379 0.020 -R1Z C29 H291 SING 1.082 0.013 0.945 0.020 -R1Z C30 H301 SING 1.082 0.013 0.945 0.020 -R1Z C31 H311 SING 1.082 0.013 0.958 0.020 -R1Z C32 H321 SING 1.082 0.013 0.946 0.020 -R1Z C38 H381 SING 1.082 0.013 0.945 0.020 -R1Z C37 H371 SING 1.082 0.013 0.945 0.020 -R1Z C36 H361 SING 1.082 0.013 0.958 0.020 -R1Z C35 H351 SING 1.082 0.013 0.946 0.020 -R1Z C28 H281 SING 1.082 0.013 0.945 0.020 -R1Z C27 H271 SING 1.082 0.013 0.945 0.020 -R1Z C26 H261 SING 1.082 0.013 0.958 0.020 -R1Z C25 H251 SING 1.082 0.013 0.946 0.020 -R1Z C19 H191 SING 1.082 0.013 0.945 0.020 -R1Z C20 H201 SING 1.082 0.013 0.945 0.020 -R1Z C21 H211 SING 1.082 0.013 0.958 0.020 -R1Z C22 H221 SING 1.082 0.013 0.946 0.020 -R1Z C10 H101 SING 1.082 0.013 0.945 0.020 -R1Z C13 H131 SING 1.082 0.013 0.950 0.020 -R1Z C14 H141 SING 1.082 0.013 0.945 0.020 -R1Z C15 H151 SING 1.082 0.013 0.945 0.020 -R1Z C9 H91 SING 1.082 0.013 0.958 0.020 -R1Z C8 H81 SING 1.082 0.013 0.958 0.020 -R1Z C7 H71 SING 1.082 0.013 0.945 0.020 -R1Z C18 H181 SING 1.082 0.013 0.950 0.020 -R1Z C17 H171 SING 1.082 0.013 0.945 0.020 -R1Z C16 H161 SING 1.082 0.013 0.945 0.020 +R1Z N5 RU1 SING n 2.07 0.06 2.07 0.06 +R1Z N6 RU1 SING n 2.07 0.06 2.07 0.06 +R1Z N1 RU1 SING n 2.07 0.06 2.07 0.06 +R1Z RU1 N8 SING n 2.07 0.06 2.07 0.06 +R1Z RU1 N2 SING n 2.07 0.06 2.07 0.06 +R1Z RU1 N7 SING n 2.07 0.06 2.07 0.06 +R1Z C21 C22 DOUBLE y 1.379 0.0146 1.379 0.0146 +R1Z C20 C21 SINGLE y 1.373 0.0140 1.373 0.0140 +R1Z C23 C22 SINGLE y 1.384 0.0155 1.384 0.0155 +R1Z C26 C25 DOUBLE y 1.379 0.0146 1.379 0.0146 +R1Z C25 C24 SINGLE y 1.384 0.0155 1.384 0.0155 +R1Z C27 C26 SINGLE y 1.373 0.0140 1.373 0.0140 +R1Z C19 C20 DOUBLE y 1.376 0.0147 1.376 0.0147 +R1Z C24 C23 SINGLE n 1.483 0.0121 1.483 0.0121 +R1Z C23 N5 DOUBLE y 1.344 0.0153 1.344 0.0153 +R1Z N6 C24 DOUBLE y 1.344 0.0153 1.344 0.0153 +R1Z C28 C27 DOUBLE y 1.376 0.0147 1.376 0.0147 +R1Z N5 C19 SINGLE y 1.341 0.0174 1.341 0.0174 +R1Z N6 C28 SINGLE y 1.341 0.0174 1.341 0.0174 +R1Z C14 C15 DOUBLE y 1.402 0.0103 1.402 0.0103 +R1Z C13 C14 SINGLE y 1.369 0.0100 1.369 0.0100 +R1Z C15 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +R1Z C1 C13 DOUBLE y 1.398 0.0100 1.398 0.0100 +R1Z N1 C2 DOUBLE y 1.352 0.0100 1.352 0.0100 +R1Z C1 C2 SINGLE y 1.416 0.0200 1.416 0.0200 +R1Z C12 C1 SINGLE y 1.460 0.0100 1.460 0.0100 +R1Z N8 C38 DOUBLE y 1.341 0.0174 1.341 0.0174 +R1Z C38 C37 SINGLE y 1.376 0.0147 1.376 0.0147 +R1Z C2 C3 SINGLE y 1.452 0.0200 1.452 0.0200 +R1Z C34 N8 SINGLE y 1.344 0.0153 1.344 0.0153 +R1Z N4 C12 DOUBLE y 1.329 0.0100 1.329 0.0100 +R1Z C11 N4 SINGLE y 1.353 0.0100 1.353 0.0100 +R1Z C37 C36 DOUBLE y 1.373 0.0140 1.373 0.0140 +R1Z C12 C5 SINGLE y 1.425 0.0100 1.425 0.0100 +R1Z C3 N2 SINGLE y 1.352 0.0100 1.352 0.0100 +R1Z C3 C4 DOUBLE y 1.416 0.0200 1.416 0.0200 +R1Z C16 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +R1Z C10 C11 DOUBLE y 1.422 0.0100 1.422 0.0100 +R1Z C10 C9 SINGLE y 1.361 0.0106 1.361 0.0106 +R1Z C11 C6 SINGLE y 1.430 0.0100 1.430 0.0100 +R1Z N7 C29 DOUBLE y 1.341 0.0174 1.341 0.0174 +R1Z N7 C33 SINGLE y 1.344 0.0153 1.344 0.0153 +R1Z C5 C4 SINGLE y 1.460 0.0100 1.460 0.0100 +R1Z N3 C5 DOUBLE y 1.329 0.0100 1.329 0.0100 +R1Z C33 C34 SINGLE n 1.483 0.0121 1.483 0.0121 +R1Z C34 C35 DOUBLE y 1.384 0.0155 1.384 0.0155 +R1Z C36 C35 SINGLE y 1.379 0.0146 1.379 0.0146 +R1Z C4 C18 SINGLE y 1.398 0.0100 1.398 0.0100 +R1Z C29 C30 SINGLE y 1.376 0.0147 1.376 0.0147 +R1Z C17 C16 SINGLE y 1.402 0.0103 1.402 0.0103 +R1Z C9 C8 DOUBLE y 1.410 0.0124 1.410 0.0124 +R1Z C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +R1Z C6 N3 SINGLE y 1.353 0.0100 1.353 0.0100 +R1Z C7 C6 DOUBLE y 1.422 0.0100 1.422 0.0100 +R1Z C18 C17 DOUBLE y 1.369 0.0100 1.369 0.0100 +R1Z C8 C7 SINGLE y 1.361 0.0106 1.361 0.0106 +R1Z C30 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +R1Z C31 C32 SINGLE y 1.379 0.0146 1.379 0.0146 +R1Z C29 H291 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C30 H301 SINGLE n 1.085 0.0150 0.943 0.0187 +R1Z C31 H311 SINGLE n 1.085 0.0150 0.943 0.0195 +R1Z C32 H321 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C38 H381 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C37 H371 SINGLE n 1.085 0.0150 0.943 0.0187 +R1Z C36 H361 SINGLE n 1.085 0.0150 0.943 0.0195 +R1Z C35 H351 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C28 H281 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C27 H271 SINGLE n 1.085 0.0150 0.943 0.0187 +R1Z C26 H261 SINGLE n 1.085 0.0150 0.943 0.0195 +R1Z C25 H251 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C19 H191 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C20 H201 SINGLE n 1.085 0.0150 0.943 0.0187 +R1Z C21 H211 SINGLE n 1.085 0.0150 0.943 0.0195 +R1Z C22 H221 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C10 H101 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C13 H131 SINGLE n 1.085 0.0150 0.943 0.0165 +R1Z C14 H141 SINGLE n 1.085 0.0150 0.941 0.0183 +R1Z C15 H151 SINGLE n 1.085 0.0150 0.942 0.0200 +R1Z C9 H91 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C8 H81 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C7 H71 SINGLE n 1.085 0.0150 0.944 0.0200 +R1Z C18 H181 SINGLE n 1.085 0.0150 0.943 0.0165 +R1Z C17 H171 SINGLE n 1.085 0.0150 0.941 0.0183 +R1Z C16 H161 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -194,155 +274,143 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R1Z N5 RU1 N6 90.000 3.00 -R1Z N5 RU1 N1 180.000 3.00 -R1Z N5 RU1 N8 90.000 3.00 -R1Z N5 RU1 N2 90.000 3.00 -R1Z N5 RU1 N7 90.000 3.00 -R1Z N6 RU1 N1 90.000 3.00 -R1Z N6 RU1 N8 180.000 3.00 -R1Z N6 RU1 N2 90.000 3.00 -R1Z N6 RU1 N7 90.000 3.00 -R1Z N1 RU1 N8 90.000 3.00 -R1Z N1 RU1 N2 90.000 3.00 -R1Z N1 RU1 N7 90.000 3.00 -R1Z N8 RU1 N2 90.000 3.00 -R1Z N8 RU1 N7 90.000 3.00 -R1Z N2 RU1 N7 180.000 3.00 -R1Z RU1 N7 C29 136.459 3.00 -R1Z RU1 N7 C33 105.239 3.00 -R1Z C29 N7 C33 118.302 1.24 -R1Z N7 C29 C30 122.579 1.29 -R1Z N7 C29 H291 118.594 0.86 -R1Z C30 C29 H291 118.826 1.21 -R1Z C29 C30 C31 119.103 1.12 -R1Z C29 C30 H301 120.262 1.14 -R1Z C31 C30 H301 120.635 1.02 -R1Z C30 C31 C32 119.417 1.22 -R1Z C30 C31 H311 120.552 0.98 -R1Z C32 C31 H311 120.031 1.05 -R1Z C33 C32 C31 119.581 1.19 -R1Z C33 C32 H321 119.875 1.02 -R1Z C31 C32 H321 120.544 1.05 -R1Z N7 C33 C34 112.142 1.12 -R1Z N7 C33 C32 121.018 1.25 -R1Z C34 C33 C32 126.840 1.14 -R1Z N8 C34 C33 112.142 1.12 -R1Z N8 C34 C35 121.018 1.25 -R1Z C33 C34 C35 126.840 1.14 -R1Z RU1 N8 C38 136.459 3.00 -R1Z RU1 N8 C34 105.239 3.00 -R1Z C38 N8 C34 118.302 1.24 -R1Z N8 C38 C37 122.579 1.29 -R1Z N8 C38 H381 118.594 0.86 -R1Z C37 C38 H381 118.826 1.21 -R1Z C38 C37 C36 119.103 1.12 -R1Z C38 C37 H371 120.262 1.14 -R1Z C36 C37 H371 120.635 1.02 -R1Z C37 C36 C35 119.417 1.22 -R1Z C37 C36 H361 120.552 0.98 -R1Z C35 C36 H361 120.031 1.05 -R1Z C34 C35 C36 119.581 1.19 -R1Z C34 C35 H351 119.875 1.02 -R1Z C36 C35 H351 120.544 1.05 -R1Z C24 N6 C28 118.302 1.24 -R1Z C24 N6 RU1 105.239 3.00 -R1Z C28 N6 RU1 136.459 3.00 -R1Z C27 C28 N6 122.579 1.29 -R1Z C27 C28 H281 118.826 1.21 -R1Z N6 C28 H281 118.594 0.86 -R1Z C26 C27 C28 119.103 1.12 -R1Z C26 C27 H271 120.635 1.02 -R1Z C28 C27 H271 120.262 1.14 -R1Z C25 C26 C27 119.417 1.22 -R1Z C25 C26 H261 120.031 1.05 -R1Z C27 C26 H261 120.552 0.98 -R1Z C26 C25 C24 119.581 1.19 -R1Z C26 C25 H251 120.544 1.05 -R1Z C24 C25 H251 119.875 1.02 -R1Z C25 C24 C23 126.840 1.14 -R1Z C25 C24 N6 121.018 1.25 -R1Z C23 C24 N6 112.142 1.12 -R1Z C22 C23 C24 126.840 1.14 -R1Z C22 C23 N5 121.018 1.25 -R1Z C24 C23 N5 112.142 1.12 -R1Z C23 N5 C19 118.302 1.24 -R1Z C23 N5 RU1 105.239 3.00 -R1Z C19 N5 RU1 136.459 3.00 -R1Z C20 C19 N5 122.579 1.29 -R1Z C20 C19 H191 118.826 1.21 -R1Z N5 C19 H191 118.594 0.86 -R1Z C21 C20 C19 119.103 1.12 -R1Z C21 C20 H201 120.635 1.02 -R1Z C19 C20 H201 120.262 1.14 -R1Z C22 C21 C20 119.417 1.22 -R1Z C22 C21 H211 120.031 1.05 -R1Z C20 C21 H211 120.552 0.98 -R1Z C21 C22 C23 119.581 1.19 -R1Z C21 C22 H221 120.544 1.05 -R1Z C23 C22 H221 119.875 1.02 -R1Z C11 C10 C9 120.013 0.69 -R1Z C11 C10 H101 119.825 1.09 -R1Z C9 C10 H101 120.162 1.05 -R1Z N4 C11 C10 119.330 0.75 -R1Z N4 C11 C6 121.408 0.70 -R1Z C10 C11 C6 119.262 0.62 -R1Z C12 N4 C11 116.612 0.82 -R1Z C1 C12 N4 117.818 1.11 -R1Z C1 C12 C5 120.202 0.78 -R1Z N4 C12 C5 121.980 1.26 -R1Z C13 C1 C2 117.921 1.07 -R1Z C13 C1 C12 123.314 1.07 -R1Z C2 C1 C12 118.765 0.82 -R1Z C14 C13 C1 119.356 0.78 -R1Z C14 C13 H131 120.270 0.85 -R1Z C1 C13 H131 120.374 0.65 -R1Z C15 C14 C13 119.727 1.04 -R1Z C15 C14 H141 120.067 1.14 -R1Z C13 C14 H141 120.206 0.99 -R1Z C14 C15 N1 122.554 1.04 -R1Z C14 C15 H151 118.827 1.21 -R1Z N1 C15 H151 118.619 0.63 -R1Z C15 N1 RU1 137.759 3.00 -R1Z C15 N1 C2 117.628 0.91 -R1Z RU1 N1 C2 104.613 3.00 -R1Z N1 C2 C1 122.814 1.47 -R1Z N1 C2 C3 113.080 0.88 -R1Z C1 C2 C3 121.033 1.36 -R1Z C2 C3 N2 113.080 0.88 -R1Z C2 C3 C4 121.033 1.36 -R1Z N2 C3 C4 122.814 1.47 -R1Z C10 C9 C8 120.725 0.85 -R1Z C10 C9 H91 119.536 0.99 -R1Z C8 C9 H91 119.739 1.29 -R1Z C9 C8 C7 120.725 0.85 -R1Z C9 C8 H81 119.739 1.29 -R1Z C7 C8 H81 119.536 0.99 -R1Z C6 C7 C8 120.013 0.69 -R1Z C6 C7 H71 119.825 1.09 -R1Z C8 C7 H71 120.162 1.05 -R1Z C11 C6 N3 121.408 0.70 -R1Z C11 C6 C7 119.262 0.62 -R1Z N3 C6 C7 119.330 0.75 -R1Z C5 N3 C6 116.612 0.82 -R1Z C12 C5 C4 120.202 0.78 -R1Z C12 C5 N3 121.980 1.26 -R1Z C4 C5 N3 117.818 1.11 -R1Z C3 C4 C5 118.765 0.82 -R1Z C3 C4 C18 117.921 1.07 -R1Z C5 C4 C18 123.314 1.07 -R1Z C4 C18 C17 119.356 0.78 -R1Z C4 C18 H181 120.374 0.65 -R1Z C17 C18 H181 120.270 0.85 -R1Z C16 C17 C18 119.727 1.04 -R1Z C16 C17 H171 120.067 1.14 -R1Z C18 C17 H171 120.206 0.99 -R1Z N2 C16 C17 122.554 1.04 -R1Z N2 C16 H161 118.619 0.63 -R1Z C17 C16 H161 118.827 1.21 -R1Z RU1 N2 C3 104.613 3.00 -R1Z RU1 N2 C16 137.759 3.00 -R1Z C3 N2 C16 117.628 0.91 +R1Z C29 N7 C33 117.421 1.50 +R1Z N7 C29 C30 123.665 1.50 +R1Z N7 C29 H291 117.868 1.86 +R1Z C30 C29 H291 118.470 1.50 +R1Z C29 C30 C31 118.494 1.50 +R1Z C29 C30 H301 120.683 1.50 +R1Z C31 C30 H301 120.818 1.50 +R1Z C30 C31 C32 119.277 1.50 +R1Z C30 C31 H311 120.455 1.50 +R1Z C32 C31 H311 120.268 1.50 +R1Z C33 C32 C31 119.060 1.50 +R1Z C33 C32 H321 120.367 1.50 +R1Z C31 C32 H321 120.573 1.50 +R1Z N7 C33 C34 116.581 1.50 +R1Z N7 C33 C32 122.085 1.50 +R1Z C34 C33 C32 121.334 1.50 +R1Z N8 C34 C33 116.581 1.50 +R1Z N8 C34 C35 122.085 1.50 +R1Z C33 C34 C35 121.334 1.50 +R1Z C38 N8 C34 117.421 1.50 +R1Z N8 C38 C37 123.665 1.50 +R1Z N8 C38 H381 117.868 1.86 +R1Z C37 C38 H381 118.470 1.50 +R1Z C38 C37 C36 118.494 1.50 +R1Z C38 C37 H371 120.683 1.50 +R1Z C36 C37 H371 120.818 1.50 +R1Z C37 C36 C35 119.277 1.50 +R1Z C37 C36 H361 120.455 1.50 +R1Z C35 C36 H361 120.268 1.50 +R1Z C34 C35 C36 119.060 1.50 +R1Z C34 C35 H351 120.367 1.50 +R1Z C36 C35 H351 120.573 1.50 +R1Z C24 N6 C28 117.421 1.50 +R1Z C27 C28 N6 123.665 1.50 +R1Z C27 C28 H281 118.470 1.50 +R1Z N6 C28 H281 117.868 1.86 +R1Z C26 C27 C28 118.494 1.50 +R1Z C26 C27 H271 120.818 1.50 +R1Z C28 C27 H271 120.683 1.50 +R1Z C25 C26 C27 119.277 1.50 +R1Z C25 C26 H261 120.268 1.50 +R1Z C27 C26 H261 120.455 1.50 +R1Z C26 C25 C24 119.060 1.50 +R1Z C26 C25 H251 120.573 1.50 +R1Z C24 C25 H251 120.367 1.50 +R1Z C25 C24 C23 121.334 1.50 +R1Z C25 C24 N6 122.085 1.50 +R1Z C23 C24 N6 116.581 1.50 +R1Z C22 C23 C24 121.334 1.50 +R1Z C22 C23 N5 122.085 1.50 +R1Z C24 C23 N5 116.581 1.50 +R1Z C23 N5 C19 117.421 1.50 +R1Z C20 C19 N5 123.665 1.50 +R1Z C20 C19 H191 118.470 1.50 +R1Z N5 C19 H191 117.868 1.86 +R1Z C21 C20 C19 118.494 1.50 +R1Z C21 C20 H201 120.818 1.50 +R1Z C19 C20 H201 120.683 1.50 +R1Z C22 C21 C20 119.277 1.50 +R1Z C22 C21 H211 120.268 1.50 +R1Z C20 C21 H211 120.455 1.50 +R1Z C21 C22 C23 119.060 1.50 +R1Z C21 C22 H221 120.573 1.50 +R1Z C23 C22 H221 120.367 1.50 +R1Z C11 C10 C9 120.142 1.50 +R1Z C11 C10 H101 119.652 1.53 +R1Z C9 C10 H101 120.207 1.50 +R1Z N4 C11 C10 119.544 1.50 +R1Z N4 C11 C6 121.394 1.50 +R1Z C10 C11 C6 119.062 1.50 +R1Z C12 N4 C11 116.796 1.50 +R1Z C1 C12 N4 118.567 1.50 +R1Z C1 C12 C5 119.623 1.50 +R1Z N4 C12 C5 121.811 1.50 +R1Z C13 C1 C2 118.239 1.50 +R1Z C13 C1 C12 121.337 1.50 +R1Z C2 C1 C12 120.424 1.50 +R1Z C14 C13 C1 119.240 1.50 +R1Z C14 C13 H131 120.391 1.50 +R1Z C1 C13 H131 120.369 1.50 +R1Z C15 C14 C13 118.678 1.50 +R1Z C15 C14 H141 120.472 1.50 +R1Z C13 C14 H141 120.851 1.50 +R1Z C14 C15 N1 124.071 1.50 +R1Z C14 C15 H151 118.169 1.50 +R1Z N1 C15 H151 117.760 1.50 +R1Z C15 N1 C2 117.185 1.50 +R1Z N1 C2 C1 122.586 1.50 +R1Z N1 C2 C3 117.460 1.50 +R1Z C1 C2 C3 119.954 1.50 +R1Z C2 C3 N2 117.460 1.50 +R1Z C2 C3 C4 119.954 1.50 +R1Z N2 C3 C4 122.586 1.50 +R1Z C10 C9 C8 120.796 1.50 +R1Z C10 C9 H91 119.521 1.50 +R1Z C8 C9 H91 119.683 1.50 +R1Z C9 C8 C7 120.796 1.50 +R1Z C9 C8 H81 119.683 1.50 +R1Z C7 C8 H81 119.521 1.50 +R1Z C6 C7 C8 120.142 1.50 +R1Z C6 C7 H71 119.652 1.53 +R1Z C8 C7 H71 120.207 1.50 +R1Z C11 C6 N3 121.394 1.50 +R1Z C11 C6 C7 119.062 1.50 +R1Z N3 C6 C7 119.544 1.50 +R1Z C5 N3 C6 116.796 1.50 +R1Z C12 C5 C4 119.623 1.50 +R1Z C12 C5 N3 121.811 1.50 +R1Z C4 C5 N3 118.567 1.50 +R1Z C3 C4 C5 120.424 1.50 +R1Z C3 C4 C18 118.239 1.50 +R1Z C5 C4 C18 121.337 1.50 +R1Z C4 C18 C17 119.240 1.50 +R1Z C4 C18 H181 120.369 1.50 +R1Z C17 C18 H181 120.391 1.50 +R1Z C16 C17 C18 118.678 1.50 +R1Z C16 C17 H171 120.472 1.50 +R1Z C18 C17 H171 120.850 1.50 +R1Z N2 C16 C17 124.071 1.50 +R1Z N2 C16 H161 117.760 1.50 +R1Z C17 C16 H161 118.169 1.50 +R1Z C3 N2 C16 117.185 1.50 +R1Z N5 RU1 N7 90.003 2.689 +R1Z N5 RU1 N8 180.0 3.121 +R1Z N5 RU1 N6 90.003 2.689 +R1Z N5 RU1 N1 90.003 2.689 +R1Z N5 RU1 N2 90.003 2.689 +R1Z N7 RU1 N8 90.003 2.689 +R1Z N7 RU1 N6 90.003 2.689 +R1Z N7 RU1 N1 180.0 3.121 +R1Z N7 RU1 N2 90.003 2.689 +R1Z N8 RU1 N6 90.003 2.689 +R1Z N8 RU1 N1 90.003 2.689 +R1Z N8 RU1 N2 90.003 2.689 +R1Z N6 RU1 N1 90.003 2.689 +R1Z N6 RU1 N2 180.0 3.121 +R1Z N1 RU1 N2 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -354,317 +422,274 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R1Z P_sp2_sp2_1 C9 C10 C11 C6 0.000 10.00 2 -R1Z P_sp2_sp2_2 C9 C10 C11 N4 180.000 10.00 2 -R1Z P_sp2_sp2_3 H101 C10 C11 C6 180.000 10.00 2 -R1Z P_sp2_sp2_4 H101 C10 C11 N4 0.000 10.00 2 -R1Z P_sp2_sp2_5 N4 C11 C6 N3 0.000 10.00 2 -R1Z P_sp2_sp2_6 N4 C11 C6 C7 180.000 10.00 2 -R1Z P_sp2_sp2_7 C10 C11 C6 N3 180.000 10.00 2 -R1Z P_sp2_sp2_8 C10 C11 C6 C7 0.000 10.00 2 -R1Z P_sp2_sp2_9 C11 C6 C7 C8 0.000 10.00 2 -R1Z P_sp2_sp2_10 C11 C6 C7 H71 180.000 10.00 2 -R1Z P_sp2_sp2_11 N3 C6 C7 C8 180.000 10.00 2 -R1Z P_sp2_sp2_12 N3 C6 C7 H71 0.000 10.00 2 -R1Z P_sp2_sp2_13 C6 C7 C8 C9 0.000 10.00 2 -R1Z P_sp2_sp2_14 C6 C7 C8 H81 180.000 10.00 2 -R1Z P_sp2_sp2_15 H71 C7 C8 C9 180.000 10.00 2 -R1Z P_sp2_sp2_16 H71 C7 C8 H81 0.000 10.00 2 -R1Z P_sp2_sp2_17 C7 C8 C9 C10 0.000 10.00 2 -R1Z P_sp2_sp2_18 C7 C8 C9 H91 180.000 10.00 2 -R1Z P_sp2_sp2_19 H81 C8 C9 C10 180.000 10.00 2 -R1Z P_sp2_sp2_20 H81 C8 C9 H91 0.000 10.00 2 -R1Z P_sp2_sp2_21 C6 C11 N4 C12 0.000 10.00 2 -R1Z P_sp2_sp2_22 C10 C11 N4 C12 180.000 10.00 2 -R1Z P_sp2_sp2_23 C5 C12 N4 C11 0.000 10.00 2 -R1Z P_sp2_sp2_24 C1 C12 N4 C11 180.000 10.00 2 -R1Z P_sp2_sp2_25 C1 C12 C5 C4 0.000 10.00 2 -R1Z P_sp2_sp2_26 C1 C12 C5 N3 180.000 10.00 2 -R1Z P_sp2_sp2_27 N4 C12 C5 C4 180.000 10.00 2 -R1Z P_sp2_sp2_28 N4 C12 C5 N3 0.000 10.00 2 -R1Z P_sp2_sp2_29 C12 C5 N3 C6 0.000 10.00 2 -R1Z P_sp2_sp2_30 C4 C5 N3 C6 180.000 10.00 2 -R1Z P_sp2_sp2_31 C11 C6 N3 C5 0.000 10.00 2 -R1Z P_sp2_sp2_32 C7 C6 N3 C5 180.000 10.00 2 -R1Z P_sp2_sp2_33 C2 C1 C12 C5 0.000 10.00 2 -R1Z P_sp2_sp2_34 C2 C1 C12 N4 180.000 10.00 2 -R1Z P_sp2_sp2_35 C13 C1 C12 C5 180.000 10.00 2 -R1Z P_sp2_sp2_36 C13 C1 C12 N4 0.000 10.00 2 -R1Z P_sp2_sp2_37 C13 C1 C2 N1 0.000 10.00 2 -R1Z P_sp2_sp2_38 C13 C1 C2 C3 180.000 10.00 2 -R1Z P_sp2_sp2_39 C12 C1 C2 N1 180.000 10.00 2 -R1Z P_sp2_sp2_40 C12 C1 C2 C3 0.000 10.00 2 -R1Z P_sp2_sp2_41 N1 C2 C3 N2 0.000 10.00 2 -R1Z P_sp2_sp2_42 N1 C2 C3 C4 180.000 10.00 2 -R1Z P_sp2_sp2_43 C1 C2 C3 N2 180.000 10.00 2 -R1Z P_sp2_sp2_44 C1 C2 C3 C4 0.000 10.00 2 -R1Z P_sp2_sp2_45 C2 C3 C4 C5 0.000 10.00 2 -R1Z P_sp2_sp2_46 C2 C3 C4 C18 180.000 10.00 2 -R1Z P_sp2_sp2_47 N2 C3 C4 C5 180.000 10.00 2 -R1Z P_sp2_sp2_48 N2 C3 C4 C18 0.000 10.00 2 -R1Z P_sp2_sp2_49 C3 C4 C5 C12 0.000 10.00 2 -R1Z P_sp2_sp2_50 C3 C4 C5 N3 180.000 10.00 2 -R1Z P_sp2_sp2_51 C18 C4 C5 C12 180.000 10.00 2 -R1Z P_sp2_sp2_52 C18 C4 C5 N3 0.000 10.00 2 -R1Z P_sp2_sp2_53 C2 C1 C13 C14 0.000 10.00 2 -R1Z P_sp2_sp2_54 C2 C1 C13 H131 180.000 10.00 2 -R1Z P_sp2_sp2_55 C12 C1 C13 C14 180.000 10.00 2 -R1Z P_sp2_sp2_56 C12 C1 C13 H131 0.000 10.00 2 -R1Z P_sp2_sp2_57 C1 C13 C14 C15 0.000 10.00 2 -R1Z P_sp2_sp2_58 C1 C13 C14 H141 180.000 10.00 2 -R1Z P_sp2_sp2_59 H131 C13 C14 C15 180.000 10.00 2 -R1Z P_sp2_sp2_60 H131 C13 C14 H141 0.000 10.00 2 -R1Z P_sp2_sp2_61 C13 C14 C15 N1 0.000 10.00 2 -R1Z P_sp2_sp2_62 C13 C14 C15 H151 180.000 10.00 2 -R1Z P_sp2_sp2_63 H141 C14 C15 N1 180.000 10.00 2 -R1Z P_sp2_sp2_64 H141 C14 C15 H151 0.000 10.00 2 -R1Z P_sp2_sp2_65 C14 C15 N1 C2 0.000 10.00 2 -R1Z sp2_sp2_1 C14 C15 N1 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_66 H151 C15 N1 C2 180.000 10.00 2 -R1Z sp2_sp2_2 H151 C15 N1 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_67 C1 C2 N1 C15 0.000 10.00 2 -R1Z sp2_sp2_3 C1 C2 N1 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_68 C3 C2 N1 C15 180.000 10.00 2 -R1Z sp2_sp2_4 C3 C2 N1 RU1 0.000 5.00 2 -R1Z sp2_sp2_5 C2 C3 N2 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_69 C2 C3 N2 C16 180.000 10.00 2 -R1Z sp2_sp2_6 C4 C3 N2 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_70 C4 C3 N2 C16 0.000 10.00 2 -R1Z P_sp2_sp2_71 C17 C16 N2 C3 0.000 10.00 2 -R1Z sp2_sp2_7 C17 C16 N2 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_72 H161 C16 N2 C3 180.000 10.00 2 -R1Z sp2_sp2_8 H161 C16 N2 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_73 N2 C16 C17 C18 0.000 10.00 2 -R1Z P_sp2_sp2_74 N2 C16 C17 H171 180.000 10.00 2 -R1Z P_sp2_sp2_75 H161 C16 C17 C18 180.000 10.00 2 -R1Z P_sp2_sp2_76 H161 C16 C17 H171 0.000 10.00 2 -R1Z P_sp2_sp2_77 C16 C17 C18 C4 0.000 10.00 2 -R1Z P_sp2_sp2_78 C16 C17 C18 H181 180.000 10.00 2 -R1Z P_sp2_sp2_79 H171 C17 C18 C4 180.000 10.00 2 -R1Z P_sp2_sp2_80 H171 C17 C18 H181 0.000 10.00 2 -R1Z P_sp2_sp2_81 C17 C18 C4 C3 0.000 10.00 2 -R1Z P_sp2_sp2_82 C17 C18 C4 C5 180.000 10.00 2 -R1Z P_sp2_sp2_83 H181 C18 C4 C3 180.000 10.00 2 -R1Z P_sp2_sp2_84 H181 C18 C4 C5 0.000 10.00 2 -R1Z P_sp2_sp2_85 C21 C22 C23 N5 0.000 10.00 2 -R1Z P_sp2_sp2_86 C21 C22 C23 C24 180.000 10.00 2 -R1Z P_sp2_sp2_87 H221 C22 C23 N5 180.000 10.00 2 -R1Z P_sp2_sp2_88 H221 C22 C23 C24 0.000 10.00 2 -R1Z P_sp2_sp2_89 C20 C21 C22 C23 0.000 10.00 2 -R1Z P_sp2_sp2_90 C20 C21 C22 H221 180.000 10.00 2 -R1Z P_sp2_sp2_91 H211 C21 C22 C23 180.000 10.00 2 -R1Z P_sp2_sp2_92 H211 C21 C22 H221 0.000 10.00 2 -R1Z P_sp2_sp2_93 C19 C20 C21 C22 0.000 10.00 2 -R1Z P_sp2_sp2_94 C19 C20 C21 H211 180.000 10.00 2 -R1Z P_sp2_sp2_95 H201 C20 C21 C22 180.000 10.00 2 -R1Z P_sp2_sp2_96 H201 C20 C21 H211 0.000 10.00 2 -R1Z P_sp2_sp2_97 N5 C19 C20 C21 0.000 10.00 2 -R1Z P_sp2_sp2_98 N5 C19 C20 H201 180.000 10.00 2 -R1Z P_sp2_sp2_99 H191 C19 C20 C21 180.000 10.00 2 -R1Z P_sp2_sp2_100 H191 C19 C20 H201 0.000 10.00 2 -R1Z P_sp2_sp2_101 C20 C19 N5 C23 0.000 10.00 2 -R1Z sp2_sp2_9 C20 C19 N5 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_102 H191 C19 N5 C23 180.000 10.00 2 -R1Z sp2_sp2_10 H191 C19 N5 RU1 0.000 5.00 2 -R1Z other_tor_1 N6 RU1 N5 C23 0.000 10.00 1 -R1Z other_tor_2 N6 RU1 N5 C19 180.000 10.00 1 -R1Z P_sp2_sp2_103 C22 C23 N5 C19 0.000 10.00 2 -R1Z sp2_sp2_11 C22 C23 N5 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_104 C24 C23 N5 C19 180.000 10.00 2 -R1Z sp2_sp2_12 C24 C23 N5 RU1 0.000 5.00 2 -R1Z sp2_sp2_13 N5 C23 C24 N6 0.000 5.00 2 -R1Z sp2_sp2_14 N5 C23 C24 C25 180.000 5.00 2 -R1Z sp2_sp2_15 C22 C23 C24 N6 180.000 5.00 2 -R1Z sp2_sp2_16 C22 C23 C24 C25 0.000 5.00 2 -R1Z P_sp2_sp2_105 C25 C24 N6 C28 0.000 10.00 2 -R1Z sp2_sp2_17 C25 C24 N6 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_106 C23 C24 N6 C28 180.000 10.00 2 -R1Z sp2_sp2_18 C23 C24 N6 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_107 C25 C24 N6 C28 0.000 10.00 2 -R1Z sp2_sp2_19 C25 C24 N6 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_108 C23 C24 N6 C28 180.000 10.00 2 -R1Z sp2_sp2_20 C23 C24 N6 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_109 N6 C24 C25 C26 0.000 10.00 2 -R1Z P_sp2_sp2_110 N6 C24 C25 H251 180.000 10.00 2 -R1Z P_sp2_sp2_111 C23 C24 C25 C26 180.000 10.00 2 -R1Z P_sp2_sp2_112 C23 C24 C25 H251 0.000 10.00 2 -R1Z P_sp2_sp2_113 C24 C25 C26 C27 0.000 10.00 2 -R1Z P_sp2_sp2_114 C24 C25 C26 H261 180.000 10.00 2 -R1Z P_sp2_sp2_115 H251 C25 C26 C27 180.000 10.00 2 -R1Z P_sp2_sp2_116 H251 C25 C26 H261 0.000 10.00 2 -R1Z P_sp2_sp2_117 C25 C26 C27 C28 0.000 10.00 2 -R1Z P_sp2_sp2_118 C25 C26 C27 H271 180.000 10.00 2 -R1Z P_sp2_sp2_119 H261 C26 C27 C28 180.000 10.00 2 -R1Z P_sp2_sp2_120 H261 C26 C27 H271 0.000 10.00 2 -R1Z P_sp2_sp2_121 C26 C27 C28 N6 0.000 10.00 2 -R1Z P_sp2_sp2_122 C26 C27 C28 H281 180.000 10.00 2 -R1Z P_sp2_sp2_123 H271 C27 C28 N6 180.000 10.00 2 -R1Z P_sp2_sp2_124 H271 C27 C28 H281 0.000 10.00 2 -R1Z P_sp2_sp2_125 C30 C29 N7 C33 0.000 10.00 2 -R1Z sp2_sp2_21 C30 C29 N7 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_126 H291 C29 N7 C33 180.000 10.00 2 -R1Z sp2_sp2_22 H291 C29 N7 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_127 N7 C29 C30 C31 0.000 10.00 2 -R1Z P_sp2_sp2_128 N7 C29 C30 H301 180.000 10.00 2 -R1Z P_sp2_sp2_129 H291 C29 C30 C31 180.000 10.00 2 -R1Z P_sp2_sp2_130 H291 C29 C30 H301 0.000 10.00 2 -R1Z P_sp2_sp2_131 C29 C30 C31 C32 0.000 10.00 2 -R1Z P_sp2_sp2_132 C29 C30 C31 H311 180.000 10.00 2 -R1Z P_sp2_sp2_133 H301 C30 C31 C32 180.000 10.00 2 -R1Z P_sp2_sp2_134 H301 C30 C31 H311 0.000 10.00 2 -R1Z P_sp2_sp2_135 C30 C31 C32 C33 0.000 10.00 2 -R1Z P_sp2_sp2_136 C30 C31 C32 H321 180.000 10.00 2 -R1Z P_sp2_sp2_137 H311 C31 C32 C33 180.000 10.00 2 -R1Z P_sp2_sp2_138 H311 C31 C32 H321 0.000 10.00 2 -R1Z P_sp2_sp2_139 C31 C32 C33 N7 0.000 10.00 2 -R1Z P_sp2_sp2_140 C31 C32 C33 C34 180.000 10.00 2 -R1Z P_sp2_sp2_141 H321 C32 C33 N7 180.000 10.00 2 -R1Z P_sp2_sp2_142 H321 C32 C33 C34 0.000 10.00 2 -R1Z other_tor_3 N5 RU1 N1 C15 90.000 10.00 1 -R1Z other_tor_4 N5 RU1 N1 C2 -90.000 10.00 1 -R1Z P_sp2_sp2_143 C1 C2 N1 C15 0.000 10.00 2 -R1Z sp2_sp2_23 C1 C2 N1 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_144 C3 C2 N1 C15 180.000 10.00 2 -R1Z sp2_sp2_24 C3 C2 N1 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_145 N1 C2 C3 N2 0.000 10.00 2 -R1Z P_sp2_sp2_146 N1 C2 C3 C4 180.000 10.00 2 -R1Z P_sp2_sp2_147 C1 C2 C3 N2 180.000 10.00 2 -R1Z P_sp2_sp2_148 C1 C2 C3 C4 0.000 10.00 2 -R1Z sp2_sp2_25 C2 C3 N2 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_149 C2 C3 N2 C16 180.000 10.00 2 -R1Z sp2_sp2_26 C4 C3 N2 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_150 C4 C3 N2 C16 0.000 10.00 2 -R1Z other_tor_5 N5 RU1 N8 C38 90.000 10.00 1 -R1Z other_tor_6 N5 RU1 N8 C34 -90.000 10.00 1 -R1Z sp2_sp2_27 C33 C34 N8 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_151 C33 C34 N8 C38 180.000 10.00 2 -R1Z sp2_sp2_28 C35 C34 N8 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_152 C35 C34 N8 C38 0.000 10.00 2 -R1Z sp2_sp2_29 N7 C33 C34 N8 0.000 5.00 2 -R1Z sp2_sp2_30 N7 C33 C34 C35 180.000 5.00 2 -R1Z sp2_sp2_31 C32 C33 C34 N8 180.000 5.00 2 -R1Z sp2_sp2_32 C32 C33 C34 C35 0.000 5.00 2 -R1Z sp2_sp2_33 C34 C33 N7 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_153 C34 C33 N7 C29 180.000 10.00 2 -R1Z sp2_sp2_34 C32 C33 N7 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_154 C32 C33 N7 C29 0.000 10.00 2 -R1Z sp2_sp2_35 C33 C34 N8 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_155 C33 C34 N8 C38 180.000 10.00 2 -R1Z sp2_sp2_36 C35 C34 N8 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_156 C35 C34 N8 C38 0.000 10.00 2 -R1Z P_sp2_sp2_157 C37 C38 N8 C34 0.000 10.00 2 -R1Z sp2_sp2_37 C37 C38 N8 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_158 H381 C38 N8 C34 180.000 10.00 2 -R1Z sp2_sp2_38 H381 C38 N8 RU1 0.000 5.00 2 -R1Z P_sp2_sp2_159 C36 C37 C38 N8 0.000 10.00 2 -R1Z P_sp2_sp2_160 C36 C37 C38 H381 180.000 10.00 2 -R1Z P_sp2_sp2_161 H371 C37 C38 N8 180.000 10.00 2 -R1Z P_sp2_sp2_162 H371 C37 C38 H381 0.000 10.00 2 -R1Z P_sp2_sp2_163 C35 C36 C37 C38 0.000 10.00 2 -R1Z P_sp2_sp2_164 C35 C36 C37 H371 180.000 10.00 2 -R1Z P_sp2_sp2_165 H361 C36 C37 C38 180.000 10.00 2 -R1Z P_sp2_sp2_166 H361 C36 C37 H371 0.000 10.00 2 -R1Z P_sp2_sp2_167 C34 C35 C36 C37 0.000 10.00 2 -R1Z P_sp2_sp2_168 C34 C35 C36 H361 180.000 10.00 2 -R1Z P_sp2_sp2_169 H351 C35 C36 C37 180.000 10.00 2 -R1Z P_sp2_sp2_170 H351 C35 C36 H361 0.000 10.00 2 -R1Z P_sp2_sp2_171 C27 C28 N6 C24 0.000 10.00 2 -R1Z sp2_sp2_39 C27 C28 N6 RU1 180.000 5.00 2 -R1Z P_sp2_sp2_172 H281 C28 N6 C24 180.000 10.00 2 -R1Z sp2_sp2_40 H281 C28 N6 RU1 0.000 5.00 2 -R1Z other_tor_7 N5 RU1 N6 C24 0.000 10.00 1 -R1Z other_tor_8 N5 RU1 N6 C28 180.000 10.00 1 -R1Z other_tor_9 N5 RU1 N2 C3 90.000 10.00 1 -R1Z other_tor_10 N5 RU1 N2 C16 -90.000 10.00 1 -R1Z other_tor_11 N5 RU1 N7 C29 90.000 10.00 1 -R1Z other_tor_12 N5 RU1 N7 C33 -90.000 10.00 1 -R1Z P_sp2_sp2_173 C11 C10 C9 C8 0.000 10.00 2 -R1Z P_sp2_sp2_174 C11 C10 C9 H91 180.000 10.00 2 -R1Z P_sp2_sp2_175 H101 C10 C9 C8 180.000 10.00 2 -R1Z P_sp2_sp2_176 H101 C10 C9 H91 0.000 10.00 2 -R1Z P_sp2_sp2_177 N8 C34 C35 C36 0.000 10.00 2 -R1Z P_sp2_sp2_178 N8 C34 C35 H351 180.000 10.00 2 -R1Z P_sp2_sp2_179 C33 C34 C35 C36 180.000 10.00 2 -R1Z P_sp2_sp2_180 C33 C34 C35 H351 0.000 10.00 2 +R1Z const_121 C30 C29 N7 C33 0.000 0.0 1 +R1Z const_167 C32 C33 N7 C29 0.000 0.0 1 +R1Z const_151 C34 C35 C36 C37 0.000 0.0 1 +R1Z const_154 H351 C35 C36 H361 0.000 0.0 1 +R1Z const_161 C27 C28 N6 C24 0.000 0.0 1 +R1Z const_103 C25 C24 N6 C28 0.000 0.0 1 +R1Z const_117 C26 C27 C28 N6 0.000 0.0 1 +R1Z const_120 H271 C27 C28 H281 0.000 0.0 1 +R1Z const_113 C25 C26 C27 C28 0.000 0.0 1 +R1Z const_116 H261 C26 C27 H271 0.000 0.0 1 +R1Z const_109 C24 C25 C26 C27 0.000 0.0 1 +R1Z const_112 H251 C25 C26 H261 0.000 0.0 1 +R1Z const_105 N6 C24 C25 C26 0.000 0.0 1 +R1Z const_108 C23 C24 C25 H251 0.000 0.0 1 +R1Z sp2_sp2_155 C22 C23 C24 C25 180.000 5.0 2 +R1Z sp2_sp2_158 N5 C23 C24 N6 180.000 5.0 2 +R1Z const_159 C22 C23 N5 C19 0.000 0.0 1 +R1Z const_85 C21 C22 C23 N5 0.000 0.0 1 +R1Z const_88 H221 C22 C23 C24 0.000 0.0 1 +R1Z const_101 C20 C19 N5 C23 0.000 0.0 1 +R1Z const_123 N7 C29 C30 C31 0.000 0.0 1 +R1Z const_126 H291 C29 C30 H301 0.000 0.0 1 +R1Z const_97 N5 C19 C20 C21 0.000 0.0 1 +R1Z const_100 H191 C19 C20 H201 0.000 0.0 1 +R1Z const_93 C19 C20 C21 C22 0.000 0.0 1 +R1Z const_96 H201 C20 C21 H211 0.000 0.0 1 +R1Z const_89 C20 C21 C22 C23 0.000 0.0 1 +R1Z const_92 H211 C21 C22 H221 0.000 0.0 1 +R1Z const_sp2_sp2_1 C9 C10 C11 C6 0.000 0.0 1 +R1Z const_sp2_sp2_4 H101 C10 C11 N4 0.000 0.0 1 +R1Z const_163 C11 C10 C9 C8 0.000 0.0 1 +R1Z const_166 H101 C10 C9 H91 0.000 0.0 1 +R1Z const_21 C6 C11 N4 C12 0.000 0.0 1 +R1Z const_sp2_sp2_5 N4 C11 C6 N3 0.000 0.0 1 +R1Z const_sp2_sp2_8 C10 C11 C6 C7 0.000 0.0 1 +R1Z const_23 C5 C12 N4 C11 0.000 0.0 1 +R1Z const_33 C2 C1 C12 C5 0.000 0.0 1 +R1Z const_36 C13 C1 C12 N4 0.000 0.0 1 +R1Z const_25 C1 C12 C5 C4 0.000 0.0 1 +R1Z const_28 N4 C12 C5 N3 0.000 0.0 1 +R1Z const_53 C2 C1 C13 C14 0.000 0.0 1 +R1Z const_56 C12 C1 C13 H131 0.000 0.0 1 +R1Z const_37 C13 C1 C2 N1 0.000 0.0 1 +R1Z const_40 C12 C1 C2 C3 0.000 0.0 1 +R1Z const_57 C1 C13 C14 C15 0.000 0.0 1 +R1Z const_60 H131 C13 C14 H141 0.000 0.0 1 +R1Z const_127 C29 C30 C31 C32 0.000 0.0 1 +R1Z const_130 H301 C30 C31 H311 0.000 0.0 1 +R1Z const_61 C13 C14 C15 N1 0.000 0.0 1 +R1Z const_64 H141 C14 C15 H151 0.000 0.0 1 +R1Z const_65 C14 C15 N1 C2 0.000 0.0 1 +R1Z const_67 C1 C2 N1 C15 0.000 0.0 1 +R1Z const_41 C1 C2 C3 C4 0.000 0.0 1 +R1Z const_44 N1 C2 C3 N2 0.000 0.0 1 +R1Z const_45 C2 C3 C4 C5 0.000 0.0 1 +R1Z const_48 N2 C3 C4 C18 0.000 0.0 1 +R1Z const_69 C4 C3 N2 C16 0.000 0.0 1 +R1Z const_17 C7 C8 C9 C10 0.000 0.0 1 +R1Z const_20 H81 C8 C9 H91 0.000 0.0 1 +R1Z const_13 C6 C7 C8 C9 0.000 0.0 1 +R1Z const_16 H71 C7 C8 H81 0.000 0.0 1 +R1Z const_sp2_sp2_9 C11 C6 C7 C8 0.000 0.0 1 +R1Z const_12 N3 C6 C7 H71 0.000 0.0 1 +R1Z const_31 C11 C6 N3 C5 0.000 0.0 1 +R1Z const_29 C12 C5 N3 C6 0.000 0.0 1 +R1Z const_131 C30 C31 C32 C33 0.000 0.0 1 +R1Z const_134 H311 C31 C32 H321 0.000 0.0 1 +R1Z const_49 C3 C4 C5 C12 0.000 0.0 1 +R1Z const_52 C18 C4 C5 N3 0.000 0.0 1 +R1Z const_81 C17 C18 C4 C3 0.000 0.0 1 +R1Z const_84 H181 C18 C4 C5 0.000 0.0 1 +R1Z const_77 C16 C17 C18 C4 0.000 0.0 1 +R1Z const_80 H171 C17 C18 H181 0.000 0.0 1 +R1Z const_73 N2 C16 C17 C18 0.000 0.0 1 +R1Z const_76 H161 C16 C17 H171 0.000 0.0 1 +R1Z const_71 C17 C16 N2 C3 0.000 0.0 1 +R1Z const_135 C31 C32 C33 N7 0.000 0.0 1 +R1Z const_138 H321 C32 C33 C34 0.000 0.0 1 +R1Z sp2_sp2_169 C32 C33 C34 C35 180.000 5.0 2 +R1Z sp2_sp2_172 N7 C33 C34 N8 180.000 5.0 2 +R1Z const_173 N8 C34 C35 C36 0.000 0.0 1 +R1Z const_176 C33 C34 C35 H351 0.000 0.0 1 +R1Z const_139 C35 C34 N8 C38 0.000 0.0 1 +R1Z const_141 C37 C38 N8 C34 0.000 0.0 1 +R1Z const_143 C36 C37 C38 N8 0.000 0.0 1 +R1Z const_146 H371 C37 C38 H381 0.000 0.0 1 +R1Z const_147 C35 C36 C37 C38 0.000 0.0 1 +R1Z const_150 H361 C36 C37 H371 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R1Z plan-1 C29 0.020 -R1Z plan-1 C30 0.020 -R1Z plan-1 C31 0.020 -R1Z plan-1 C32 0.020 -R1Z plan-1 C33 0.020 -R1Z plan-1 C34 0.020 +R1Z plan-1 C29 0.020 +R1Z plan-1 C30 0.020 +R1Z plan-1 C31 0.020 +R1Z plan-1 C32 0.020 +R1Z plan-1 C33 0.020 +R1Z plan-1 C34 0.020 R1Z plan-1 H291 0.020 R1Z plan-1 H301 0.020 R1Z plan-1 H311 0.020 R1Z plan-1 H321 0.020 -R1Z plan-1 N7 0.020 -R1Z plan-2 C33 0.020 -R1Z plan-2 C34 0.020 -R1Z plan-2 C35 0.020 -R1Z plan-2 C36 0.020 -R1Z plan-2 C37 0.020 -R1Z plan-2 C38 0.020 +R1Z plan-1 N7 0.020 +R1Z plan-2 C33 0.020 +R1Z plan-2 C34 0.020 +R1Z plan-2 C35 0.020 +R1Z plan-2 C36 0.020 +R1Z plan-2 C37 0.020 +R1Z plan-2 C38 0.020 R1Z plan-2 H351 0.020 R1Z plan-2 H361 0.020 R1Z plan-2 H371 0.020 R1Z plan-2 H381 0.020 -R1Z plan-2 N8 0.020 -R1Z plan-3 C23 0.020 -R1Z plan-3 C24 0.020 -R1Z plan-3 C25 0.020 -R1Z plan-3 C26 0.020 -R1Z plan-3 C27 0.020 -R1Z plan-3 C28 0.020 +R1Z plan-2 N8 0.020 +R1Z plan-3 C23 0.020 +R1Z plan-3 C24 0.020 +R1Z plan-3 C25 0.020 +R1Z plan-3 C26 0.020 +R1Z plan-3 C27 0.020 +R1Z plan-3 C28 0.020 R1Z plan-3 H251 0.020 R1Z plan-3 H261 0.020 R1Z plan-3 H271 0.020 R1Z plan-3 H281 0.020 -R1Z plan-3 N6 0.020 -R1Z plan-4 C19 0.020 -R1Z plan-4 C20 0.020 -R1Z plan-4 C21 0.020 -R1Z plan-4 C22 0.020 -R1Z plan-4 C23 0.020 -R1Z plan-4 C24 0.020 +R1Z plan-3 N6 0.020 +R1Z plan-4 C19 0.020 +R1Z plan-4 C20 0.020 +R1Z plan-4 C21 0.020 +R1Z plan-4 C22 0.020 +R1Z plan-4 C23 0.020 +R1Z plan-4 C24 0.020 R1Z plan-4 H191 0.020 R1Z plan-4 H201 0.020 R1Z plan-4 H211 0.020 R1Z plan-4 H221 0.020 -R1Z plan-4 N5 0.020 -R1Z plan-5 C1 0.020 -R1Z plan-5 C10 0.020 -R1Z plan-5 C11 0.020 -R1Z plan-5 C12 0.020 -R1Z plan-5 C13 0.020 -R1Z plan-5 C14 0.020 -R1Z plan-5 C15 0.020 -R1Z plan-5 C16 0.020 -R1Z plan-5 C17 0.020 -R1Z plan-5 C18 0.020 -R1Z plan-5 C2 0.020 -R1Z plan-5 C3 0.020 -R1Z plan-5 C4 0.020 -R1Z plan-5 C5 0.020 -R1Z plan-5 C6 0.020 -R1Z plan-5 C7 0.020 -R1Z plan-5 C8 0.020 -R1Z plan-5 C9 0.020 +R1Z plan-4 N5 0.020 +R1Z plan-5 C10 0.020 +R1Z plan-5 C11 0.020 +R1Z plan-5 C6 0.020 +R1Z plan-5 C7 0.020 +R1Z plan-5 C8 0.020 +R1Z plan-5 C9 0.020 R1Z plan-5 H101 0.020 -R1Z plan-5 H131 0.020 -R1Z plan-5 H141 0.020 -R1Z plan-5 H151 0.020 -R1Z plan-5 H161 0.020 -R1Z plan-5 H171 0.020 -R1Z plan-5 H181 0.020 -R1Z plan-5 H71 0.020 -R1Z plan-5 H81 0.020 -R1Z plan-5 H91 0.020 -R1Z plan-5 N1 0.020 -R1Z plan-5 N2 0.020 -R1Z plan-5 N3 0.020 -R1Z plan-5 N4 0.020 +R1Z plan-5 H71 0.020 +R1Z plan-5 H81 0.020 +R1Z plan-5 H91 0.020 +R1Z plan-5 N3 0.020 +R1Z plan-5 N4 0.020 +R1Z plan-6 C1 0.020 +R1Z plan-6 C10 0.020 +R1Z plan-6 C11 0.020 +R1Z plan-6 C12 0.020 +R1Z plan-6 C4 0.020 +R1Z plan-6 C5 0.020 +R1Z plan-6 C6 0.020 +R1Z plan-6 C7 0.020 +R1Z plan-6 N3 0.020 +R1Z plan-6 N4 0.020 +R1Z plan-7 C1 0.020 +R1Z plan-7 C12 0.020 +R1Z plan-7 C13 0.020 +R1Z plan-7 C18 0.020 +R1Z plan-7 C2 0.020 +R1Z plan-7 C3 0.020 +R1Z plan-7 C4 0.020 +R1Z plan-7 C5 0.020 +R1Z plan-7 N1 0.020 +R1Z plan-7 N2 0.020 +R1Z plan-7 N3 0.020 +R1Z plan-7 N4 0.020 +R1Z plan-8 C1 0.020 +R1Z plan-8 C12 0.020 +R1Z plan-8 C13 0.020 +R1Z plan-8 C14 0.020 +R1Z plan-8 C15 0.020 +R1Z plan-8 C2 0.020 +R1Z plan-8 C3 0.020 +R1Z plan-8 H131 0.020 +R1Z plan-8 H141 0.020 +R1Z plan-8 H151 0.020 +R1Z plan-8 N1 0.020 +R1Z plan-9 C16 0.020 +R1Z plan-9 C17 0.020 +R1Z plan-9 C18 0.020 +R1Z plan-9 C2 0.020 +R1Z plan-9 C3 0.020 +R1Z plan-9 C4 0.020 +R1Z plan-9 C5 0.020 +R1Z plan-9 H161 0.020 +R1Z plan-9 H171 0.020 +R1Z plan-9 H181 0.020 +R1Z plan-9 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R1Z ring-1 N7 YES +R1Z ring-1 C29 YES +R1Z ring-1 C30 YES +R1Z ring-1 C31 YES +R1Z ring-1 C32 YES +R1Z ring-1 C33 YES +R1Z ring-2 C34 YES +R1Z ring-2 N8 YES +R1Z ring-2 C38 YES +R1Z ring-2 C37 YES +R1Z ring-2 C36 YES +R1Z ring-2 C35 YES +R1Z ring-3 N6 YES +R1Z ring-3 C28 YES +R1Z ring-3 C27 YES +R1Z ring-3 C26 YES +R1Z ring-3 C25 YES +R1Z ring-3 C24 YES +R1Z ring-4 C23 YES +R1Z ring-4 N5 YES +R1Z ring-4 C19 YES +R1Z ring-4 C20 YES +R1Z ring-4 C21 YES +R1Z ring-4 C22 YES +R1Z ring-5 C10 YES +R1Z ring-5 C11 YES +R1Z ring-5 C9 YES +R1Z ring-5 C8 YES +R1Z ring-5 C7 YES +R1Z ring-5 C6 YES +R1Z ring-6 C11 YES +R1Z ring-6 N4 YES +R1Z ring-6 C12 YES +R1Z ring-6 C6 YES +R1Z ring-6 N3 YES +R1Z ring-6 C5 YES +R1Z ring-7 C12 YES +R1Z ring-7 C1 YES +R1Z ring-7 C2 YES +R1Z ring-7 C3 YES +R1Z ring-7 C5 YES +R1Z ring-7 C4 YES +R1Z ring-8 C1 YES +R1Z ring-8 C13 YES +R1Z ring-8 C14 YES +R1Z ring-8 C15 YES +R1Z ring-8 N1 YES +R1Z ring-8 C2 YES +R1Z ring-9 C3 YES +R1Z ring-9 C4 YES +R1Z ring-9 C18 YES +R1Z ring-9 C17 YES +R1Z ring-9 C16 YES +R1Z ring-9 N2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R1Z acedrg 289 "dictionary generator" +R1Z acedrg_database 12 "data source" +R1Z rdkit 2019.09.1 "Chemoinformatics tool" +R1Z servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R1Z servalcat 0.4.62 'optimization tool' diff --git a/r/R2I.cif b/r/R2I.cif new file mode 100644 index 0000000000..e9b9ddb534 --- /dev/null +++ b/r/R2I.cif @@ -0,0 +1,335 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R2I R2I . NON-POLYMER 37 23 . + +data_comp_R2I + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R2I RU1 RU1 RU RU 3.00 -25.327 1.132 5.653 +R2I RU2 RU2 RU RU 3.00 -24.305 -0.227 7.166 +R2I C11 C11 C CR6 0 -23.604 -1.137 12.044 +R2I C12 C12 C CR16 0 -24.779 -0.446 11.969 +R2I C13 C13 C CR16 0 -25.108 0.177 10.781 +R2I C14 C14 C CH2 0 -26.884 -1.106 6.468 +R2I F1 F1 F F 0 -28.682 6.512 5.206 +R2I F2 F2 F F 0 -23.285 -1.752 13.216 +R2I O3 O3 O OC -1 -23.434 1.994 5.225 +R2I O1 O1 O OC -1 -27.140 0.210 6.068 +R2I O2 O2 O OC -1 -26.041 -1.113 7.585 +R2I O4 O4 O OC -1 -22.510 0.586 6.762 +R2I N1 N1 N N -1 -25.640 2.266 6.940 +R2I N2 N2 N N -1 -24.531 0.715 8.454 +R2I C2 C2 C CR6 0 -26.421 3.349 6.530 +R2I C3 C3 C CR16 0 -26.147 3.956 5.299 +R2I C4 C4 C CR16 0 -26.909 5.020 4.860 +R2I C7 C7 C CR16 0 -27.492 3.831 7.296 +R2I C1 C1 C CH2 0 -24.860 2.137 8.193 +R2I C6 C6 C CR16 0 -28.246 4.898 6.848 +R2I C5 C5 C CR6 0 -27.935 5.462 5.644 +R2I C8 C8 C CR6 0 -24.240 0.111 9.680 +R2I C16 C16 C CH2 0 -22.442 1.036 5.441 +R2I C10 C10 C CR16 0 -22.734 -1.239 10.998 +R2I C9 C9 C CR16 0 -23.052 -0.617 9.806 +R2I H1 H1 H H 0 -25.355 -0.397 12.712 +R2I H2 H2 H H 0 -25.913 0.659 10.713 +R2I H3 H3 H H 0 -26.459 -1.598 5.730 +R2I H4 H4 H H 0 -27.730 -1.554 6.690 +R2I H5 H5 H H 0 -25.438 3.640 4.771 +R2I H6 H6 H H 0 -26.723 5.434 4.035 +R2I H7 H7 H H 0 -27.691 3.432 8.124 +R2I H8 H8 H H 0 -25.381 2.497 8.942 +R2I H9 H9 H H 0 -24.031 2.656 8.117 +R2I H10 H10 H H 0 -28.961 5.229 7.362 +R2I H11 H11 H H 0 -21.557 1.430 5.271 +R2I H12 H12 H H 0 -22.570 0.280 4.826 +R2I H13 H13 H H 0 -21.932 -1.723 11.086 +R2I H14 H14 H H 0 -22.463 -0.679 9.078 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2I C11 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +R2I C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R2I C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +R2I C14 C(H)2(O)2 +R2I F1 F(C[6a]C[6a]2) +R2I F2 F(C[6a]C[6a]2) +R2I O3 O(CHHO) +R2I O1 O(CHHO) +R2I O2 O(CHHO) +R2I O4 O(CHHO) +R2I N1 N(C[6a]C[6a]2)(CHHN) +R2I N2 N(C[6a]C[6a]2)(CHHN) +R2I C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +R2I C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +R2I C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R2I C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +R2I C1 C(NC[6a])2(H)2 +R2I C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R2I C5 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +R2I C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +R2I C16 C(H)2(O)2 +R2I C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +R2I C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +R2I H1 H(C[6a]C[6a]2) +R2I H2 H(C[6a]C[6a]2) +R2I H3 H(CHOO) +R2I H4 H(CHOO) +R2I H5 H(C[6a]C[6a]2) +R2I H6 H(C[6a]C[6a]2) +R2I H7 H(C[6a]C[6a]2) +R2I H8 H(CHNN) +R2I H9 H(CHNN) +R2I H10 H(C[6a]C[6a]2) +R2I H11 H(CHOO) +R2I H12 H(CHOO) +R2I H13 H(C[6a]C[6a]2) +R2I H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R2I O3 RU1 SING n 2.1 0.1 2.1 0.1 +R2I RU1 O1 SING n 2.1 0.1 2.1 0.1 +R2I RU1 N1 SING n 1.74 0.04 1.74 0.04 +R2I O4 RU2 SING n 1.99 0.05 1.99 0.05 +R2I RU2 O2 SING n 1.99 0.05 1.99 0.05 +R2I RU2 N2 SING n 1.6 0.05 1.6 0.05 +R2I O3 C16 SINGLE n 1.399 0.0200 1.399 0.0200 +R2I O4 C16 SINGLE n 1.399 0.0200 1.399 0.0200 +R2I F1 C5 SINGLE n 1.361 0.0124 1.361 0.0124 +R2I C4 C5 SINGLE y 1.366 0.0127 1.366 0.0127 +R2I C3 C4 DOUBLE y 1.381 0.0104 1.381 0.0104 +R2I C14 O1 SINGLE n 1.399 0.0200 1.399 0.0200 +R2I C6 C5 DOUBLE y 1.366 0.0127 1.366 0.0127 +R2I C2 C3 SINGLE y 1.396 0.0192 1.396 0.0192 +R2I C7 C6 SINGLE y 1.381 0.0104 1.381 0.0104 +R2I C2 C7 DOUBLE y 1.396 0.0192 1.396 0.0192 +R2I N1 C2 SINGLE n 1.383 0.0200 1.383 0.0200 +R2I C14 O2 SINGLE n 1.399 0.0200 1.399 0.0200 +R2I N1 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +R2I N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +R2I N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +R2I C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +R2I C13 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +R2I C10 C9 SINGLE y 1.381 0.0104 1.381 0.0104 +R2I C12 C13 DOUBLE y 1.381 0.0104 1.381 0.0104 +R2I C11 C10 DOUBLE y 1.366 0.0127 1.366 0.0127 +R2I C11 C12 SINGLE y 1.366 0.0127 1.366 0.0127 +R2I C11 F2 SINGLE n 1.361 0.0124 1.361 0.0124 +R2I C12 H1 SINGLE n 1.085 0.0150 0.941 0.0125 +R2I C13 H2 SINGLE n 1.085 0.0150 0.940 0.0138 +R2I C14 H3 SINGLE n 1.092 0.0100 0.983 0.0164 +R2I C14 H4 SINGLE n 1.092 0.0100 0.983 0.0164 +R2I C3 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +R2I C4 H6 SINGLE n 1.085 0.0150 0.941 0.0125 +R2I C7 H7 SINGLE n 1.085 0.0150 0.940 0.0138 +R2I C1 H8 SINGLE n 1.092 0.0100 0.981 0.0173 +R2I C1 H9 SINGLE n 1.092 0.0100 0.981 0.0173 +R2I C6 H10 SINGLE n 1.085 0.0150 0.941 0.0125 +R2I C16 H11 SINGLE n 1.092 0.0100 0.983 0.0164 +R2I C16 H12 SINGLE n 1.092 0.0100 0.983 0.0164 +R2I C10 H13 SINGLE n 1.085 0.0150 0.941 0.0125 +R2I C9 H14 SINGLE n 1.085 0.0150 0.940 0.0138 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R2I RU1 O3 C16 109.47 5.0 +R2I RU1 O1 C14 109.47 5.0 +R2I RU2 O4 C16 109.47 5.0 +R2I RU2 O2 C14 109.47 5.0 +R2I C10 C11 C12 123.007 1.50 +R2I C10 C11 F2 118.496 1.50 +R2I C12 C11 F2 118.496 1.50 +R2I C13 C12 C11 118.715 1.50 +R2I C13 C12 H1 120.607 1.50 +R2I C11 C12 H1 120.679 1.50 +R2I C8 C13 C12 120.225 1.50 +R2I C8 C13 H2 119.814 1.50 +R2I C12 C13 H2 119.961 1.50 +R2I O1 C14 O2 109.961 3.00 +R2I O1 C14 H3 109.611 2.15 +R2I O1 C14 H4 109.611 2.15 +R2I O2 C14 H3 109.611 2.15 +R2I O2 C14 H4 109.611 2.15 +R2I H3 C14 H4 108.220 3.00 +R2I C2 N1 C1 121.881 3.00 +R2I C1 N2 C8 121.881 3.00 +R2I C3 C2 C7 119.113 1.62 +R2I C3 C2 N1 120.443 3.00 +R2I C7 C2 N1 120.443 3.00 +R2I C4 C3 C2 120.225 1.50 +R2I C4 C3 H5 119.961 1.50 +R2I C2 C3 H5 119.814 1.50 +R2I C5 C4 C3 118.715 1.50 +R2I C5 C4 H6 120.679 1.50 +R2I C3 C4 H6 120.607 1.50 +R2I C6 C7 C2 120.225 1.50 +R2I C6 C7 H7 119.961 1.50 +R2I C2 C7 H7 119.814 1.50 +R2I N1 C1 N2 111.808 3.00 +R2I N1 C1 H8 109.454 1.50 +R2I N1 C1 H9 109.454 1.50 +R2I N2 C1 H8 109.454 1.50 +R2I N2 C1 H9 109.454 1.50 +R2I H8 C1 H9 108.281 2.24 +R2I C5 C6 C7 118.715 1.50 +R2I C5 C6 H10 120.679 1.50 +R2I C7 C6 H10 120.607 1.50 +R2I F1 C5 C4 118.496 1.50 +R2I F1 C5 C6 118.496 1.50 +R2I C4 C5 C6 123.007 1.50 +R2I N2 C8 C9 120.443 3.00 +R2I N2 C8 C13 120.443 3.00 +R2I C9 C8 C13 119.113 1.62 +R2I O3 C16 O4 109.961 3.00 +R2I O3 C16 H11 109.611 2.15 +R2I O3 C16 H12 109.611 2.15 +R2I O4 C16 H11 109.611 2.15 +R2I O4 C16 H12 109.611 2.15 +R2I H11 C16 H12 108.220 3.00 +R2I C9 C10 C11 118.715 1.50 +R2I C9 C10 H13 120.607 1.50 +R2I C11 C10 H13 120.679 1.50 +R2I C8 C9 C10 120.225 1.50 +R2I C8 C9 H14 119.814 1.50 +R2I C10 C9 H14 119.961 1.50 +R2I O3 RU1 O1 180.0 5.0 +R2I O3 RU1 N1 90.0 5.0 +R2I O1 RU1 N1 90.0 5.0 +R2I O2 RU2 O4 180.0 5.0 +R2I O2 RU2 N2 90.0 5.0 +R2I O4 RU2 N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R2I const_49 C10 C11 C12 C13 0.000 0.0 1 +R2I const_52 F2 C11 C12 H1 0.000 0.0 1 +R2I const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +R2I const_sp2_sp2_4 H13 C10 C11 F2 0.000 0.0 1 +R2I sp2_sp2_45 C3 C2 N1 C1 180.000 5.0 2 +R2I sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 +R2I sp2_sp3_5 C8 N2 C1 N1 120.000 20.0 6 +R2I sp2_sp2_47 C9 C8 N2 C1 180.000 5.0 2 +R2I const_21 C7 C2 C3 C4 0.000 0.0 1 +R2I const_24 N1 C2 C3 H5 0.000 0.0 1 +R2I const_41 C3 C2 C7 C6 0.000 0.0 1 +R2I const_44 N1 C2 C7 H7 0.000 0.0 1 +R2I const_25 C2 C3 C4 C5 0.000 0.0 1 +R2I const_28 H5 C3 C4 H6 0.000 0.0 1 +R2I const_29 C3 C4 C5 C6 0.000 0.0 1 +R2I const_32 H6 C4 C5 F1 0.000 0.0 1 +R2I const_37 C5 C6 C7 C2 0.000 0.0 1 +R2I const_40 H10 C6 C7 H7 0.000 0.0 1 +R2I const_33 C4 C5 C6 C7 0.000 0.0 1 +R2I const_36 F1 C5 C6 H10 0.000 0.0 1 +R2I const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 +R2I const_12 N2 C8 C9 H14 0.000 0.0 1 +R2I const_17 C11 C12 C13 C8 0.000 0.0 1 +R2I const_20 H1 C12 C13 H2 0.000 0.0 1 +R2I const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +R2I const_sp2_sp2_8 H13 C10 C9 H14 0.000 0.0 1 +R2I const_13 C12 C13 C8 C9 0.000 0.0 1 +R2I const_16 H2 C13 C8 N2 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R2I plan-1 C10 0.020 +R2I plan-1 C11 0.020 +R2I plan-1 C12 0.020 +R2I plan-1 C13 0.020 +R2I plan-1 C8 0.020 +R2I plan-1 C9 0.020 +R2I plan-1 F2 0.020 +R2I plan-1 H1 0.020 +R2I plan-1 H13 0.020 +R2I plan-1 H14 0.020 +R2I plan-1 H2 0.020 +R2I plan-1 N2 0.020 +R2I plan-2 C2 0.020 +R2I plan-2 C3 0.020 +R2I plan-2 C4 0.020 +R2I plan-2 C5 0.020 +R2I plan-2 C6 0.020 +R2I plan-2 C7 0.020 +R2I plan-2 F1 0.020 +R2I plan-2 H10 0.020 +R2I plan-2 H5 0.020 +R2I plan-2 H6 0.020 +R2I plan-2 H7 0.020 +R2I plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R2I ring-1 C11 YES +R2I ring-1 C12 YES +R2I ring-1 C13 YES +R2I ring-1 C8 YES +R2I ring-1 C10 YES +R2I ring-1 C9 YES +R2I ring-2 C2 YES +R2I ring-2 C3 YES +R2I ring-2 C4 YES +R2I ring-2 C7 YES +R2I ring-2 C6 YES +R2I ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2I acedrg 290 "dictionary generator" +R2I acedrg_database 12 "data source" +R2I rdkit 2019.09.1 "Chemoinformatics tool" +R2I servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R2I servalcat 0.4.62 'optimization tool' diff --git a/r/R2K.cif b/r/R2K.cif new file mode 100644 index 0000000000..436b365a1c --- /dev/null +++ b/r/R2K.cif @@ -0,0 +1,135 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R2K R2K (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium NON-POLYMER 9 7 . + +data_comp_R2K + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R2K NA1 NA1 NA NA 1.00 -28.904 -65.703 -27.176 +R2K NA2 NA2 NA NA 1.00 -28.623 -61.733 -33.840 +R2K C02 C02 C C 0 -30.210 -62.729 -31.523 +R2K C03 C03 C CH2 0 -30.144 -64.064 -30.802 +R2K C04 C04 C C 0 -30.100 -63.974 -29.288 +R2K O01 O01 O O 0 -31.308 -62.367 -31.998 +R2K O05 O05 O OC -1 -28.981 -63.982 -28.730 +R2K O07 O07 O O 0 -31.184 -63.898 -28.671 +R2K O08 O08 O OC -1 -29.161 -62.054 -31.606 +R2K H032 H032 H H 0 -29.348 -64.537 -31.105 +R2K H031 H031 H H 0 -30.926 -64.589 -31.056 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2K C02 C(CCHH)(O)2 +R2K C03 C(COO)2(H)2 +R2K C04 C(CCHH)(O)2 +R2K O01 O(CCO) +R2K O05 O(CCO) +R2K O07 O(CCO) +R2K O08 O(CCO) +R2K H032 H(CCCH) +R2K H031 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R2K NA2 O08 SING n 2.32 0.2 2.32 0.2 +R2K O05 NA1 SING n 2.32 0.2 2.32 0.2 +R2K C02 O08 SINGLE n 1.250 0.0156 1.250 0.0156 +R2K C02 O01 DOUBLE n 1.250 0.0156 1.250 0.0156 +R2K C02 C03 SINGLE n 1.518 0.0100 1.518 0.0100 +R2K C03 C04 SINGLE n 1.518 0.0100 1.518 0.0100 +R2K C04 O07 DOUBLE n 1.250 0.0156 1.250 0.0156 +R2K C04 O05 SINGLE n 1.250 0.0156 1.250 0.0156 +R2K C03 H032 SINGLE n 1.092 0.0100 0.975 0.0200 +R2K C03 H031 SINGLE n 1.092 0.0100 0.975 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R2K NA2 O08 C02 109.47 5.0 +R2K NA1 O05 C04 109.47 5.0 +R2K O08 C02 O01 123.804 1.82 +R2K O08 C02 C03 118.098 1.79 +R2K O01 C02 C03 118.098 1.79 +R2K C02 C03 C04 114.285 3.00 +R2K C02 C03 H032 108.166 1.50 +R2K C02 C03 H031 108.166 1.50 +R2K C04 C03 H032 108.166 1.50 +R2K C04 C03 H031 108.166 1.50 +R2K H032 C03 H031 107.576 3.00 +R2K C03 C04 O07 118.098 1.79 +R2K C03 C04 O05 118.098 1.79 +R2K O07 C04 O05 123.804 1.82 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R2K sp2_sp3_2 O08 C02 C03 C04 120.000 20.0 6 +R2K sp2_sp3_8 O07 C04 C03 C02 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R2K plan-1 C02 0.020 +R2K plan-1 C03 0.020 +R2K plan-1 O01 0.020 +R2K plan-1 O08 0.020 +R2K plan-2 C03 0.020 +R2K plan-2 C04 0.020 +R2K plan-2 O05 0.020 +R2K plan-2 O07 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2K acedrg 290 "dictionary generator" +R2K acedrg_database 12 "data source" +R2K rdkit 2019.09.1 "Chemoinformatics tool" +R2K servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R2K servalcat 0.4.62 'optimization tool' diff --git a/r/R2R.cif b/r/R2R.cif new file mode 100644 index 0000000000..2f0c026159 --- /dev/null +++ b/r/R2R.cif @@ -0,0 +1,288 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R2R R2R "ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2)" NON-POLYMER 44 16 . + +data_comp_R2R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R2R RU2 RU2 RU RU 8.00 143.196 162.884 166.201 +R2R RU3 RU3 RU RU 7.00 144.940 161.732 163.233 +R2R RU1 RU1 RU RU 7.00 141.241 162.877 169.423 +R2R N01 N01 N N -1 141.320 163.192 165.309 +R2R N03 N03 N N -1 145.092 162.574 167.048 +R2R N04 N04 N N -1 142.874 160.809 166.163 +R2R N05 N05 N N -1 143.500 164.960 166.281 +R2R O06 O06 O O -2 143.944 162.817 164.542 +R2R N08 N08 N N -1 143.866 162.722 161.737 +R2R N09 N09 N N -1 145.811 160.791 162.026 +R2R N10 N10 N N -1 146.380 163.248 163.199 +R2R N11 N11 N N -1 143.417 160.305 163.366 +R2R N12 N12 N N -1 145.936 160.822 164.830 +R2R O13 O13 O O -2 142.437 162.951 167.857 +R2R N15 N15 N N -1 142.022 160.982 169.830 +R2R N16 N16 N N -1 140.543 164.778 168.908 +R2R N17 N17 N N -1 140.155 162.782 170.805 +R2R N18 N18 N N -1 139.803 162.014 168.176 +R2R N19 N19 N N -1 142.768 163.747 170.556 +R2R H1 H1 H H 0 140.781 163.608 165.886 +R2R H2 H2 H H 0 141.415 163.711 164.590 +R2R H3 H3 H H 0 145.024 162.001 167.728 +R2R H4 H4 H H 0 145.637 162.221 166.437 +R2R H5 H5 H H 0 142.033 160.631 166.400 +R2R H6 H6 H H 0 143.421 160.412 166.746 +R2R H7 H7 H H 0 142.868 165.335 166.786 +R2R H8 H8 H H 0 144.294 165.130 166.651 +R2R H9 H9 H H 0 143.286 163.287 162.110 +R2R H10 H10 H H 0 144.425 163.190 161.224 +R2R H11 H11 H H 0 145.474 159.967 161.961 +R2R H12 H12 H H 0 146.676 160.724 162.229 +R2R H13 H13 H H 0 146.042 163.974 162.806 +R2R H14 H14 H H 0 147.101 162.991 162.742 +R2R H15 H15 H H 0 142.849 160.536 164.015 +R2R H16 H16 H H 0 143.762 159.507 163.565 +R2R H17 H17 H H 0 145.474 160.115 165.115 +R2R H18 H18 H H 0 146.748 160.548 164.585 +R2R H19 H19 H H 0 141.442 160.522 170.329 +R2R H20 H20 H H 0 142.782 161.066 170.289 +R2R H21 H21 H H 0 139.852 164.700 168.348 +R2R H22 H22 H H 0 141.190 165.232 168.494 +R2R H23 H23 H H 0 139.357 163.111 170.581 +R2R H24 H24 H H 0 140.474 163.261 171.486 +R2R H25 H25 H H 0 139.136 161.687 168.670 +R2R H26 H26 H H 0 140.169 161.342 167.719 +R2R H27 H27 H H 0 142.463 164.490 170.944 +R2R H28 H28 H H 0 143.446 163.967 170.021 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2R N01 N(H)2 +R2R N03 N(H)2 +R2R N04 N(H)2 +R2R N05 N(H)2 +R2R O06 O +R2R N08 N(H)2 +R2R N09 N(H)2 +R2R N10 N(H)2 +R2R N11 N(H)2 +R2R N12 N(H)2 +R2R O13 O +R2R N15 N(H)2 +R2R N16 N(H)2 +R2R N17 N(H)2 +R2R N18 N(H)2 +R2R N19 N(H)2 +R2R H1 H(NH) +R2R H2 H(NH) +R2R H3 H(NH) +R2R H4 H(NH) +R2R H5 H(NH) +R2R H6 H(NH) +R2R H7 H(NH) +R2R H8 H(NH) +R2R H9 H(NH) +R2R H10 H(NH) +R2R H11 H(NH) +R2R H12 H(NH) +R2R H13 H(NH) +R2R H14 H(NH) +R2R H15 H(NH) +R2R H16 H(NH) +R2R H17 H(NH) +R2R H18 H(NH) +R2R H19 H(NH) +R2R H20 H(NH) +R2R H21 H(NH) +R2R H22 H(NH) +R2R H23 H(NH) +R2R H24 H(NH) +R2R H25 H(NH) +R2R H26 H(NH) +R2R H27 H(NH) +R2R H28 H(NH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R2R N08 RU3 SING n 2.09 0.02 2.09 0.02 +R2R N11 RU3 SING n 2.09 0.02 2.09 0.02 +R2R N10 RU3 SING n 2.09 0.02 2.09 0.02 +R2R RU3 N09 SING n 1.76 0.01 1.76 0.01 +R2R RU3 N12 SING n 2.09 0.02 2.09 0.02 +R2R RU3 O06 SING n 1.97 0.04 1.97 0.04 +R2R O06 RU2 SING n 1.82 0.05 1.82 0.05 +R2R N01 RU2 SING n 2.1 0.01 2.1 0.01 +R2R N05 RU2 SING n 2.1 0.01 2.1 0.01 +R2R RU2 N04 SING n 2.1 0.01 2.1 0.01 +R2R RU2 N03 SING n 2.1 0.01 2.1 0.01 +R2R RU2 O13 SING n 1.82 0.05 1.82 0.05 +R2R O13 RU1 SING n 1.97 0.04 1.97 0.04 +R2R N18 RU1 SING n 2.09 0.02 2.09 0.02 +R2R N16 RU1 SING n 2.09 0.02 2.09 0.02 +R2R RU1 N17 SING n 1.76 0.01 1.76 0.01 +R2R RU1 N19 SING n 2.09 0.02 2.09 0.02 +R2R RU1 N15 SING n 2.09 0.02 2.09 0.02 +R2R N01 H1 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N01 H2 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N03 H3 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N03 H4 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N04 H5 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N04 H6 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N05 H7 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N05 H8 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N08 H9 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N08 H10 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N09 H11 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N09 H12 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N10 H13 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N10 H14 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N11 H15 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N11 H16 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N12 H17 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N12 H18 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N15 H19 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N15 H20 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N16 H21 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N16 H22 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N17 H23 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N17 H24 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N18 H25 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N18 H26 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N19 H27 SINGLE n 1.013 0.0120 0.892 0.0200 +R2R N19 H28 SINGLE n 1.013 0.0120 0.892 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R2R RU3 N08 H9 109.47 5.0 +R2R RU3 N08 H10 109.47 5.0 +R2R RU3 N11 H15 109.47 5.0 +R2R RU3 N11 H16 109.47 5.0 +R2R RU3 N10 H13 109.47 5.0 +R2R RU3 N10 H14 109.47 5.0 +R2R RU3 N09 H11 109.47 5.0 +R2R RU3 N09 H12 109.47 5.0 +R2R RU3 N12 H17 109.47 5.0 +R2R RU3 N12 H18 109.47 5.0 +R2R RU2 N01 H1 109.47 5.0 +R2R RU2 N01 H2 109.47 5.0 +R2R RU2 N05 H7 109.47 5.0 +R2R RU2 N05 H8 109.47 5.0 +R2R RU2 N04 H5 109.47 5.0 +R2R RU2 N04 H6 109.47 5.0 +R2R RU2 N03 H3 109.47 5.0 +R2R RU2 N03 H4 109.47 5.0 +R2R RU1 N18 H25 109.47 5.0 +R2R RU1 N18 H26 109.47 5.0 +R2R RU1 N16 H21 109.47 5.0 +R2R RU1 N16 H22 109.47 5.0 +R2R RU1 N17 H23 109.47 5.0 +R2R RU1 N17 H24 109.47 5.0 +R2R RU1 N19 H27 109.47 5.0 +R2R RU1 N19 H28 109.47 5.0 +R2R RU1 N15 H19 109.47 5.0 +R2R RU1 N15 H20 109.47 5.0 +R2R H1 N01 H2 108.363 3.00 +R2R H3 N03 H4 108.363 3.00 +R2R H5 N04 H6 108.363 3.00 +R2R H7 N05 H8 108.363 3.00 +R2R H9 N08 H10 108.363 3.00 +R2R H11 N09 H12 108.363 3.00 +R2R H13 N10 H14 108.363 3.00 +R2R H15 N11 H16 108.363 3.00 +R2R H17 N12 H18 108.363 3.00 +R2R H19 N15 H20 108.363 3.00 +R2R H21 N16 H22 108.363 3.00 +R2R H23 N17 H24 108.363 3.00 +R2R H25 N18 H26 108.363 3.00 +R2R H27 N19 H28 108.363 3.00 +R2R N16 RU1 N18 89.913 2.39 +R2R N16 RU1 O13 88.191 2.816 +R2R N16 RU1 N17 91.81 2.804 +R2R N16 RU1 N15 175.989 2.654 +R2R N16 RU1 N19 89.913 2.39 +R2R N18 RU1 O13 88.191 2.816 +R2R N18 RU1 N17 91.81 2.804 +R2R N18 RU1 N15 89.913 2.39 +R2R N18 RU1 N19 175.989 2.654 +R2R O13 RU1 N17 176.544 1.863 +R2R O13 RU1 N15 88.191 2.816 +R2R O13 RU1 N19 88.191 2.816 +R2R N17 RU1 N15 91.81 2.804 +R2R N17 RU1 N19 91.81 2.804 +R2R N15 RU1 N19 89.913 2.39 +R2R N01 RU2 O06 90.0 2.856 +R2R N01 RU2 N03 177.614 1.225 +R2R N01 RU2 N05 89.983 1.188 +R2R N01 RU2 O13 90.0 2.856 +R2R N01 RU2 N04 89.983 1.188 +R2R O06 RU2 N03 90.0 2.856 +R2R O06 RU2 N05 90.0 2.856 +R2R O06 RU2 O13 174.974 5.133 +R2R O06 RU2 N04 90.0 2.856 +R2R N03 RU2 N05 89.983 1.188 +R2R N03 RU2 O13 90.0 2.856 +R2R N03 RU2 N04 89.983 1.188 +R2R N05 RU2 O13 90.0 2.856 +R2R N05 RU2 N04 177.614 1.225 +R2R O13 RU2 N04 90.0 2.856 +R2R O06 RU3 N10 88.191 2.816 +R2R O06 RU3 N08 88.191 2.816 +R2R O06 RU3 N09 176.544 1.863 +R2R O06 RU3 N12 88.191 2.816 +R2R O06 RU3 N11 88.191 2.816 +R2R N10 RU3 N08 89.913 2.39 +R2R N10 RU3 N09 91.81 2.804 +R2R N10 RU3 N12 89.913 2.39 +R2R N10 RU3 N11 175.989 2.654 +R2R N08 RU3 N09 91.81 2.804 +R2R N08 RU3 N12 175.989 2.654 +R2R N08 RU3 N11 89.913 2.39 +R2R N09 RU3 N12 91.81 2.804 +R2R N09 RU3 N11 91.81 2.804 +R2R N12 RU3 N11 89.913 2.39 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2R acedrg 289 "dictionary generator" +R2R acedrg_database 12 "data source" +R2R rdkit 2019.09.1 "Chemoinformatics tool" +R2R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R2R servalcat 0.4.62 'optimization tool' diff --git a/r/R3H.cif b/r/R3H.cif new file mode 100644 index 0000000000..f0ef6530b0 --- /dev/null +++ b/r/R3H.cif @@ -0,0 +1,99 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R3H R3H tetrakis(oxidanyl)titanium NON-POLYMER 8 4 . + +data_comp_R3H + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R3H TI TI TI TI 4.00 8.595 17.992 9.964 +R3H O O O O -1 9.305 17.401 8.419 +R3H O1 O1 O O -1 9.639 19.291 10.645 +R3H O2 O2 O O -1 6.947 18.647 9.655 +R3H O3 O3 O O -1 8.489 16.630 11.136 +R3H H1 H1 H H 0 8.668 17.191 7.871 +R3H H2 H2 H H 0 9.141 19.918 10.975 +R3H H3 H3 H H 0 6.354 18.076 9.924 +R3H H4 H4 H H 0 7.657 16.448 11.293 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R3H O O(H) +R3H O1 O(H) +R3H O2 O(H) +R3H O3 O(H) +R3H H1 H(O) +R3H H2 H(O) +R3H H3 H(O) +R3H H4 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R3H O TI SING n 1.8 0.03 1.8 0.03 +R3H O2 TI SING n 1.8 0.03 1.8 0.03 +R3H TI O1 SING n 1.8 0.03 1.8 0.03 +R3H TI O3 SING n 1.8 0.03 1.8 0.03 +R3H O H1 SINGLE n 0.972 0.0180 0.866 0.0200 +R3H O1 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +R3H O2 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +R3H O3 H4 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R3H TI O H1 109.47 5.0 +R3H TI O2 H3 109.47 5.0 +R3H TI O1 H2 109.47 5.0 +R3H TI O3 H4 109.47 5.0 +R3H O TI O1 108.956 8.621 +R3H O TI O2 108.956 8.621 +R3H O TI O3 108.956 8.621 +R3H O1 TI O2 108.956 8.621 +R3H O1 TI O3 108.956 8.621 +R3H O2 TI O3 108.956 8.621 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R3H acedrg 290 "dictionary generator" +R3H acedrg_database 12 "data source" +R3H rdkit 2019.09.1 "Chemoinformatics tool" +R3H servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R3H servalcat 0.4.62 'optimization tool' diff --git a/r/R4A.cif b/r/R4A.cif index eec28a3a9e..2bc73e79d6 100644 --- a/r/R4A.cif +++ b/r/R4A.cif @@ -7,132 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R4A R4A '"BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KA' NON-POLYMER 114 53 . +R4A R4A . NON-POLYMER 113 52 . data_comp_R4A + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R4A CM1 C CH3 0.000 0.000 0.000 0.000 -R4A HM13 H H 0.000 -0.214 -0.932 0.458 -R4A HM12 H H 0.000 -0.263 -0.045 -1.026 -R4A HM11 H H 0.000 1.036 0.205 0.089 -R4A NNG N N 0.000 -0.769 1.059 0.659 -R4A CM2 C CH3 0.000 -0.075 2.176 1.302 -R4A HM21 H H 0.000 0.065 2.959 0.602 -R4A HM22 H H 0.000 -0.653 2.532 2.116 -R4A HM23 H H 0.000 0.869 1.850 1.659 -R4A CNE C CR6 0.000 -2.165 1.004 0.672 -R4A CND C CR16 0.000 -2.895 2.007 1.295 -R4A HND H H 0.000 -2.382 2.834 1.771 -R4A CNC C CR16 0.000 -4.276 1.952 1.309 -R4A HNC H H 0.000 -4.843 2.735 1.796 -R4A CNB C CR16 0.000 -4.934 0.899 0.702 -R4A HNB H H 0.000 -6.016 0.859 0.714 -R4A CNA C CR6 0.000 -4.209 -0.106 0.076 -R4A CNF C CR16 0.000 -2.824 -0.051 0.055 -R4A HNF H H 0.000 -2.257 -0.830 -0.440 -R4A OL5 O O2 0.000 -4.858 -1.141 -0.521 -R4A CL4 C CH2 0.000 -6.256 -0.912 -0.337 -R4A HL41 H H 0.000 -6.533 0.038 -0.800 -R4A HL42 H H 0.000 -6.482 -0.875 0.731 -R4A CL3 C CH2 0.000 -7.048 -2.048 -0.988 -R4A HL31 H H 0.000 -6.769 -2.997 -0.526 -R4A HL32 H H 0.000 -6.821 -2.084 -2.056 -R4A CL2 C CH2 0.000 -8.546 -1.803 -0.792 -R4A HL21 H H 0.000 -8.822 -0.853 -1.253 -R4A HL22 H H 0.000 -8.771 -1.767 0.276 -R4A CL1 C CH2 0.000 -9.338 -2.939 -1.444 -R4A HL11 H H 0.000 -9.059 -3.889 -0.982 -R4A HL12 H H 0.000 -9.111 -2.974 -2.511 -R4A CAL C C 0.000 -10.809 -2.698 -1.250 -R4A CAM C C1 0.000 -11.503 -2.090 -2.202 -R4A HAM H H 0.000 -11.007 -1.772 -3.104 -R4A CAN C CH2 0.000 -12.997 -1.838 -2.030 -R4A HAN H H 0.000 -13.568 -2.765 -2.119 -R4A HAN1 H H 0.000 -13.363 -1.115 -2.762 -R4A NAA N N 0.000 -13.157 -1.292 -0.681 -R4A CAB C CR6 0.000 -12.401 -1.928 0.342 -R4A CAK C CH1 0.000 -11.509 -3.130 0.005 -R4A HAK H H 0.000 -12.179 -3.956 -0.270 -R4A RU RU RU 0.000 -14.236 0.202 0.120 -R4A NBA N NT 0.000 -12.806 1.735 -0.117 -R4A CBB C CH2 0.000 -11.957 1.517 -1.271 -R4A HBB H H 0.000 -12.553 1.531 -2.185 -R4A HBB1 H H 0.000 -11.446 0.556 -1.186 -R4A CBC C CH2 0.000 -10.918 2.652 -1.316 -R4A HBC H H 0.000 -10.314 2.528 -2.218 -R4A HBC1 H H 0.000 -10.277 2.565 -0.436 -R4A CBD C CH2 0.000 -11.584 4.029 -1.331 -R4A HBD H H 0.000 -12.105 4.164 -2.281 -R4A HBD1 H H 0.000 -10.816 4.798 -1.225 -R4A CBE C CH2 0.000 -12.593 4.143 -0.169 -R4A HBE1 H H 0.000 -13.144 5.086 -0.202 -R4A HBE H H 0.000 -12.105 4.043 0.803 -R4A CBF C CH1 0.000 -13.558 2.982 -0.377 -R4A HBF H H 0.000 -13.781 2.973 -1.453 -R4A CBG C CH1 0.000 -14.883 3.012 0.305 -R4A HBG H H 0.000 -15.636 2.919 -0.491 -R4A CBH C CH2 0.000 -15.255 4.260 1.090 -R4A HBH H H 0.000 -15.017 5.164 0.526 -R4A HBH1 H H 0.000 -14.739 4.286 2.052 -R4A CBI C CH2 0.000 -16.776 4.182 1.322 -R4A HBI H H 0.000 -17.291 4.245 0.360 -R4A HBI1 H H 0.000 -17.087 5.015 1.955 -R4A CBJ C CH2 0.000 -17.130 2.861 2.005 -R4A HBJ H H 0.000 -18.218 2.767 2.026 -R4A HBJ1 H H 0.000 -16.748 2.890 3.027 -R4A CBK C CH2 0.000 -16.526 1.660 1.265 -R4A HBK1 H H 0.000 -16.936 1.602 0.254 -R4A HBK H H 0.000 -16.756 0.738 1.803 -R4A NBL N NT 0.000 -15.077 1.835 1.194 -R4A NCA N NT 0.000 -15.429 0.596 -1.583 -R4A CCB C CH2 0.000 -14.635 1.033 -2.716 -R4A HCB H H 0.000 -13.891 0.270 -2.954 -R4A HCB1 H H 0.000 -14.129 1.968 -2.465 -R4A CCC C CH2 0.000 -15.553 1.255 -3.933 -R4A HCC H H 0.000 -14.932 1.548 -4.782 -R4A HCC1 H H 0.000 -16.249 2.063 -3.696 -R4A CCD C CH2 0.000 -16.338 -0.010 -4.285 -R4A HCD H H 0.000 -15.655 -0.782 -4.644 -R4A HCD1 H H 0.000 -17.073 0.214 -5.061 -R4A CCE C CH2 0.000 -17.062 -0.509 -3.016 -R4A HCE1 H H 0.000 -17.590 -1.448 -3.195 -R4A HCE H H 0.000 -17.764 0.234 -2.632 -R4A CCF C CH1 0.000 -15.951 -0.735 -1.998 -R4A HCF H H 0.000 -15.133 -1.208 -2.559 -R4A CCG C CH1 0.000 -16.229 -1.651 -0.857 -R4A HCG H H 0.000 -15.548 -2.510 -0.941 -R4A CCH C C1 0.000 -17.627 -2.186 -0.726 -R4A HCH H H 0.000 -18.403 -1.985 -1.445 -R4A CCI C C1 0.000 -17.817 -2.925 0.354 -R4A HCI H H 0.000 -18.787 -3.356 0.540 -R4A CCJ C CH2 0.000 -16.699 -3.171 1.324 -R4A HCJ H H 0.000 -16.237 -4.119 1.040 -R4A HCJ1 H H 0.000 -17.153 -3.270 2.312 -R4A CCK C CH2 0.000 -15.636 -2.077 1.359 -R4A HCK1 H H 0.000 -14.679 -2.516 1.070 -R4A HCK H H 0.000 -15.567 -1.696 2.380 -R4A NCL N NT 0.000 -15.963 -0.985 0.454 -R4A NAD N NR6 0.000 -13.366 -0.434 1.837 -R4A CAC C CR66 0.000 -12.487 -1.496 1.556 -R4A CAE C CR16 0.000 -13.519 0.012 3.130 -R4A HAE H H 0.000 -14.216 0.809 3.360 -R4A CAF C CR16 0.000 -12.782 -0.564 4.108 -R4A HAF H H 0.000 -12.915 -0.211 5.123 -R4A CAG C CR16 0.000 -11.847 -1.600 3.881 -R4A HAG H H 0.000 -11.284 -1.999 4.716 -R4A CAH C CR66 0.000 -11.641 -2.107 2.633 -R4A CAI C CR16 0.000 -10.675 -3.153 2.305 -R4A HAI H H 0.000 -10.017 -3.532 3.077 -R4A CAJ C CR16 0.000 -10.591 -3.649 1.063 -R4A HAJ H H 0.000 -9.865 -4.419 0.829 +R4A RU RU RU RU 6.00 8.531 12.529 27.196 +R4A CM2 CM2 C CH3 0 5.981 -0.787 25.754 +R4A NNG NNG N NH0 0 4.754 -0.521 25.004 +R4A CM1 CM1 C CH3 0 3.517 -1.237 25.308 +R4A CNE CNE C CR6 0 4.765 0.417 23.994 +R4A CNF CNF C CR16 0 4.481 1.771 24.259 +R4A CNA CNA C CR6 0 4.503 2.712 23.236 +R4A CNB CNB C CR16 0 4.780 2.329 21.933 +R4A CNC CNC C CR16 0 5.061 1.008 21.661 +R4A CND CND C CR16 0 5.055 0.055 22.664 +R4A OL5 OL5 O O 0 4.216 4.029 23.523 +R4A CL4 CL4 C CH2 0 5.273 4.915 23.959 +R4A CL3 CL3 C CH2 0 5.742 5.725 22.768 +R4A CL2 CL2 C CH2 0 7.059 6.498 22.966 +R4A CL1 CL1 C CH2 0 6.977 7.961 23.422 +R4A CAL CAL C CR6 0 7.686 8.286 24.725 +R4A CAK CAK C CH1 0 9.231 8.530 24.830 +R4A CAJ CAJ C CR16 0 10.100 8.454 23.572 +R4A CAB CAB C CR66 0 9.364 9.855 25.620 +R4A CAC CAC C CR66 0 10.344 10.790 25.211 +R4A CAH CAH C CR66 0 11.297 10.476 24.172 +R4A CAI CAI C CR16 0 11.121 9.321 23.360 +R4A CAG CAG C CR16 0 12.390 11.351 23.974 +R4A CAF CAF C CR16 0 12.381 12.556 24.617 +R4A CAE CAE C CR16 0 11.292 12.880 25.442 +R4A NAD NAD N NRD6 -1 10.358 11.992 25.808 +R4A NAA NAA N NRD6 -1 8.577 10.159 26.646 +R4A CAN CAN C CH2 0 7.629 9.106 27.056 +R4A CAM CAM C CR16 0 7.018 8.400 25.875 +R4A NCL NCL N NRD6 -1 8.523 14.867 27.652 +R4A CCK CCK C CH2 0 7.649 16.041 27.375 +R4A CCJ CCJ C CH2 0 7.630 17.013 28.538 +R4A CCI CCI C CR16 0 8.989 17.375 28.967 +R4A CCG CCG C CH1 0 9.894 15.221 28.155 +R4A CCH CCH C CR16 0 10.025 16.568 28.805 +R4A CCF CCF C CH1 0 10.407 14.082 29.051 +R4A CCE CCE C CH2 0 9.627 13.798 30.331 +R4A CCD CCD C CH2 0 10.073 12.498 31.030 +R4A CCC CCC C CH2 0 10.130 11.317 30.068 +R4A CCB CCB C CH2 0 10.922 11.631 28.826 +R4A NCA NCA N NRD6 -1 10.462 12.895 28.150 +R4A NBL NBL N NRD6 -1 6.489 12.094 27.032 +R4A CBK CBK C CH2 0 6.375 12.106 28.534 +R4A CBJ CBJ C CH2 0 5.613 13.270 29.107 +R4A CBI CBI C CH2 0 4.283 13.494 28.401 +R4A CBG CBG C CH1 0 5.332 12.575 26.234 +R4A CBH CBH C CH2 0 4.452 13.641 26.880 +R4A CBF CBF C CH1 0 6.138 12.920 24.962 +R4A CBE CBE C CH2 0 5.399 13.604 23.817 +R4A CBD CBD C CH2 0 6.356 14.019 22.684 +R4A CBC CBC C CH2 0 7.553 14.804 23.210 +R4A CBB CBB C CH2 0 8.259 14.099 24.340 +R4A NBA NBA N NRD6 -1 7.343 13.686 25.454 +R4A HM23 HM23 H H 0 5.840 -1.488 26.416 +R4A HM22 HM22 H H 0 6.266 0.024 26.208 +R4A HM21 HM21 H H 0 6.681 -1.069 25.140 +R4A HM13 HM13 H H 0 3.641 -1.846 26.059 +R4A HM12 HM12 H H 0 3.238 -1.749 24.528 +R4A HM11 HM11 H H 0 2.818 -0.598 25.532 +R4A HNF HNF H H 0 4.288 2.035 25.142 +R4A HNB HNB H H 0 4.792 2.971 21.240 +R4A HNC HNC H H 0 5.256 0.750 20.778 +R4A HND HND H H 0 5.246 -0.844 22.458 +R4A HL41 HL41 H H 0 6.019 4.392 24.334 +R4A HL42 HL42 H H 0 4.935 5.515 24.661 +R4A HL31 HL31 H H 0 5.030 6.357 22.525 +R4A HL32 HL32 H H 0 5.856 5.114 22.009 +R4A HL21 HL21 H H 0 7.544 6.481 22.113 +R4A HL22 HL22 H H 0 7.617 6.007 23.610 +R4A HL11 HL11 H H 0 6.026 8.209 23.513 +R4A HL12 HL12 H H 0 7.361 8.521 22.706 +R4A HAK HAK H H 0 9.586 7.809 25.411 +R4A HAJ HAJ H H 0 9.959 7.750 22.958 +R4A HAI HAI H H 0 11.712 9.153 22.647 +R4A HAG HAG H H 0 13.082 11.129 23.367 +R4A HAF HAF H H 0 13.067 13.186 24.467 +R4A HAE HAE H H 0 11.222 13.761 25.764 +R4A HAN HAN H H 0 6.925 9.492 27.592 +R4A HAN1 HAN1 H H 0 8.097 8.457 27.616 +R4A HAM HAM H H 0 6.117 8.113 25.911 +R4A HCK HCK H H 0 6.746 15.723 27.202 +R4A HCK1 HCK1 H H 0 7.970 16.494 26.570 +R4A HCJ HCJ H H 0 7.154 16.615 29.292 +R4A HCJ1 HCJ1 H H 0 7.152 17.825 28.280 +R4A HCI HCI H H 0 9.131 18.217 29.377 +R4A HCG HCG H H 0 10.479 15.269 27.363 +R4A HCH HCH H H 0 10.879 16.851 29.103 +R4A HCF HCF H H 0 11.340 14.286 29.305 +R4A HCE HCE H H 0 8.668 13.733 30.117 +R4A HCE1 HCE1 H H 0 9.747 14.553 30.950 +R4A HCD HCD H H 0 9.445 12.294 31.756 +R4A HCD1 HCD1 H H 0 10.959 12.636 31.431 +R4A HCC HCC H H 0 9.244 11.070 29.811 +R4A HCC1 HCC1 H H 0 10.532 10.569 30.504 +R4A HCB HCB H H 0 10.837 10.906 28.208 +R4A HCB1 HCB1 H H 0 11.849 11.719 29.049 +R4A HBK HBK H H 0 7.262 12.101 28.894 +R4A HBK1 HBK1 H H 0 5.949 11.290 28.796 +R4A HBJ HBJ H H 0 6.151 14.053 29.039 +R4A HBJ1 HBJ1 H H 0 5.455 13.102 30.034 +R4A HBI HBI H H 0 3.861 14.306 28.755 +R4A HBI1 HBI1 H H 0 3.682 12.739 28.586 +R4A HBG HBG H H 0 4.768 11.788 26.043 +R4A HBH HBH H H 0 4.832 14.529 26.691 +R4A HBH1 HBH1 H H 0 3.564 13.605 26.458 +R4A HBF HBF H H 0 6.494 12.069 24.602 +R4A HBE HBE H H 0 4.938 14.405 24.153 +R4A HBE1 HBE1 H H 0 4.719 12.987 23.462 +R4A HBD HBD H H 0 5.865 14.569 22.036 +R4A HBD1 HBD1 H H 0 6.671 13.214 22.216 +R4A HBC HBC H H 0 7.263 15.660 23.519 +R4A HBC1 HBC1 H H 0 8.178 14.943 22.501 +R4A HBB HBB H H 0 8.923 14.679 24.711 +R4A HBB1 HBB1 H H 0 8.703 13.321 24.003 loop_ _chem_comp_tree.comp_id @@ -140,265 +142,384 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R4A CM1 n/a NNG START -R4A HM13 CM1 . . -R4A HM12 CM1 . . -R4A HM11 CM1 . . -R4A NNG CM1 CNE . -R4A CM2 NNG HM23 . -R4A HM21 CM2 . . -R4A HM22 CM2 . . -R4A HM23 CM2 . . -R4A CNE NNG CND . -R4A CND CNE CNC . -R4A HND CND . . -R4A CNC CND CNB . -R4A HNC CNC . . -R4A CNB CNC CNA . -R4A HNB CNB . . -R4A CNA CNB OL5 . -R4A CNF CNA HNF . -R4A HNF CNF . . -R4A OL5 CNA CL4 . -R4A CL4 OL5 CL3 . -R4A HL41 CL4 . . -R4A HL42 CL4 . . -R4A CL3 CL4 CL2 . -R4A HL31 CL3 . . -R4A HL32 CL3 . . -R4A CL2 CL3 CL1 . -R4A HL21 CL2 . . -R4A HL22 CL2 . . -R4A CL1 CL2 CAL . -R4A HL11 CL1 . . -R4A HL12 CL1 . . -R4A CAL CL1 CAM . -R4A CAM CAL CAN . -R4A HAM CAM . . -R4A CAN CAM NAA . -R4A HAN CAN . . -R4A HAN1 CAN . . -R4A NAA CAN RU . -R4A CAB NAA CAK . -R4A CAK CAB HAK . -R4A HAK CAK . . -R4A RU NAA NAD . -R4A NBA RU CBF . -R4A CBB NBA CBC . -R4A HBB CBB . . -R4A HBB1 CBB . . -R4A CBC CBB CBD . -R4A HBC CBC . . -R4A HBC1 CBC . . -R4A CBD CBC CBE . -R4A HBD CBD . . -R4A HBD1 CBD . . -R4A CBE CBD HBE . -R4A HBE1 CBE . . -R4A HBE CBE . . -R4A CBF NBA CBG . -R4A HBF CBF . . -R4A CBG CBF NBL . -R4A HBG CBG . . -R4A CBH CBG CBI . -R4A HBH CBH . . -R4A HBH1 CBH . . -R4A CBI CBH CBJ . -R4A HBI CBI . . -R4A HBI1 CBI . . -R4A CBJ CBI CBK . -R4A HBJ CBJ . . -R4A HBJ1 CBJ . . -R4A CBK CBJ HBK . -R4A HBK1 CBK . . -R4A HBK CBK . . -R4A NBL CBG . . -R4A NCA RU CCF . -R4A CCB NCA CCC . -R4A HCB CCB . . -R4A HCB1 CCB . . -R4A CCC CCB CCD . -R4A HCC CCC . . -R4A HCC1 CCC . . -R4A CCD CCC CCE . -R4A HCD CCD . . -R4A HCD1 CCD . . -R4A CCE CCD HCE . -R4A HCE1 CCE . . -R4A HCE CCE . . -R4A CCF NCA CCG . -R4A HCF CCF . . -R4A CCG CCF NCL . -R4A HCG CCG . . -R4A CCH CCG CCI . -R4A HCH CCH . . -R4A CCI CCH CCJ . -R4A HCI CCI . . -R4A CCJ CCI CCK . -R4A HCJ CCJ . . -R4A HCJ1 CCJ . . -R4A CCK CCJ HCK . -R4A HCK1 CCK . . -R4A HCK CCK . . -R4A NCL CCG . . -R4A NAD RU CAE . -R4A CAC NAD . . -R4A CAE NAD CAF . -R4A HAE CAE . . -R4A CAF CAE CAG . -R4A HAF CAF . . -R4A CAG CAF CAH . -R4A HAG CAG . . -R4A CAH CAG CAI . -R4A CAI CAH CAJ . -R4A HAI CAI . . -R4A CAJ CAI HAJ . -R4A HAJ CAJ . END -R4A CNE CNF . ADD -R4A CAL CAK . ADD -R4A CAK CAJ . ADD -R4A CAB CAC . ADD -R4A CAC CAH . ADD -R4A RU NCL . ADD -R4A RU NBL . ADD -R4A NCL CCK . ADD -R4A CCF CCE . ADD -R4A NBL CBK . ADD -R4A CBF CBE . ADD +R4A CM1 n/a NNG START +R4A HM13 CM1 . . +R4A HM12 CM1 . . +R4A HM11 CM1 . . +R4A NNG CM1 CNE . +R4A CM2 NNG HM23 . +R4A HM21 CM2 . . +R4A HM22 CM2 . . +R4A HM23 CM2 . . +R4A CNE NNG CND . +R4A CND CNE CNC . +R4A HND CND . . +R4A CNC CND CNB . +R4A HNC CNC . . +R4A CNB CNC CNA . +R4A HNB CNB . . +R4A CNA CNB OL5 . +R4A CNF CNA HNF . +R4A HNF CNF . . +R4A OL5 CNA CL4 . +R4A CL4 OL5 CL3 . +R4A HL41 CL4 . . +R4A HL42 CL4 . . +R4A CL3 CL4 CL2 . +R4A HL31 CL3 . . +R4A HL32 CL3 . . +R4A CL2 CL3 CL1 . +R4A HL21 CL2 . . +R4A HL22 CL2 . . +R4A CL1 CL2 CAL . +R4A HL11 CL1 . . +R4A HL12 CL1 . . +R4A CAL CL1 CAM . +R4A CAM CAL CAN . +R4A HAM CAM . . +R4A CAN CAM NAA . +R4A HAN CAN . . +R4A HAN1 CAN . . +R4A NAA CAN RU . +R4A CAB NAA CAK . +R4A CAK CAB HAK . +R4A HAK CAK . . +R4A RU NAA NAD . +R4A NBA RU CBF . +R4A CBB NBA CBC . +R4A HBB CBB . . +R4A HBB1 CBB . . +R4A CBC CBB CBD . +R4A HBC CBC . . +R4A HBC1 CBC . . +R4A CBD CBC CBE . +R4A HBD CBD . . +R4A HBD1 CBD . . +R4A CBE CBD HBE . +R4A HBE1 CBE . . +R4A HBE CBE . . +R4A CBF NBA CBG . +R4A HBF CBF . . +R4A CBG CBF NBL . +R4A HBG CBG . . +R4A CBH CBG CBI . +R4A HBH CBH . . +R4A HBH1 CBH . . +R4A CBI CBH CBJ . +R4A HBI CBI . . +R4A HBI1 CBI . . +R4A CBJ CBI CBK . +R4A HBJ CBJ . . +R4A HBJ1 CBJ . . +R4A CBK CBJ HBK . +R4A HBK1 CBK . . +R4A HBK CBK . . +R4A NBL CBG . . +R4A NCA RU CCF . +R4A CCB NCA CCC . +R4A HCB CCB . . +R4A HCB1 CCB . . +R4A CCC CCB CCD . +R4A HCC CCC . . +R4A HCC1 CCC . . +R4A CCD CCC CCE . +R4A HCD CCD . . +R4A HCD1 CCD . . +R4A CCE CCD HCE . +R4A HCE1 CCE . . +R4A HCE CCE . . +R4A CCF NCA CCG . +R4A HCF CCF . . +R4A CCG CCF NCL . +R4A HCG CCG . . +R4A CCH CCG CCI . +R4A HCH CCH . . +R4A CCI CCH CCJ . +R4A HCI CCI . . +R4A CCJ CCI CCK . +R4A HCJ CCJ . . +R4A HCJ1 CCJ . . +R4A CCK CCJ HCK . +R4A HCK1 CCK . . +R4A HCK CCK . . +R4A NCL CCG . . +R4A NAD RU CAE . +R4A CAC NAD . . +R4A CAE NAD CAF . +R4A HAE CAE . . +R4A CAF CAE CAG . +R4A HAF CAF . . +R4A CAG CAF CAH . +R4A HAG CAG . . +R4A CAH CAG CAI . +R4A CAI CAH CAJ . +R4A HAI CAI . . +R4A CAJ CAI HAJ . +R4A HAJ CAJ . END +R4A CNE CNF . ADD +R4A CAL CAK . ADD +R4A CAK CAJ . ADD +R4A CAB CAC . ADD +R4A CAC CAH . ADD +R4A RU NCL . ADD +R4A RU NBL . ADD +R4A NCL CCK . ADD +R4A CCF CCE . ADD +R4A NBL CBK . ADD +R4A CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R4A CM2 C(NC[6a]C)(H)3 +R4A NNG N(C[6a]C[6a]2)(CH3)2 +R4A CM1 C(NC[6a]C)(H)3 +R4A CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R4A CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R4A CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R4A CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R4A CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R4A CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R4A OL5 O(C[6a]C[6a]2)(CCHH) +R4A CL4 C(OC[6a])(CCHH)(H)2 +R4A CL3 C(CCHH)(CHHO)(H)2 +R4A CL2 C(CC[6]HH)(CCHH)(H)2 +R4A CL1 C(C[6]C[6,6]C[6])(CCHH)(H)2 +R4A CAL C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,3|H<1>} +R4A CAK C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>} +R4A CAJ C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6]H)(H){1|C<4>,1|N<2>,3|C<3>} +R4A CAB C[6,6](C[6,6]C[6,6]N[6])(C[6,6]C[6]2H)(N[6]C[6]){1|C<4>,3|H<1>,4|C<3>} +R4A CAC C[6,6](C[6,6]C[6,6]N[6])(C[6,6]C[6]2)(N[6]C[6]){1|C<4>,3|C<3>,4|H<1>} +R4A CAH C[6,6](C[6,6]C[6,6]N[6])(C[6]C[6]H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>} +R4A CAI C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6]H)(H){1|N<2>,2|H<1>,3|C<3>} +R4A CAG C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R4A CAF C[6](C[6]C[6,6]H)(C[6]N[6]H)(H){2|C<3>} +R4A CAE C[6](N[6]C[6,6])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R4A NAD N[6](C[6,6]C[6,6]2)(C[6]C[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +R4A NAA N[6](C[6,6]C[6,6]2)(C[6]C[6]HH){1|N<2>,2|H<1>,3|C<3>} +R4A CAN C[6](N[6]C[6,6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>} +R4A CAM C[6](C[6]C[6,6]C)(C[6]N[6]HH)(H){1|H<1>,2|C<3>} +R4A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R4A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R4A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R4A CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R4A CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R4A CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R4A CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R4A CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R4A CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R4A CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R4A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R4A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R4A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R4A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R4A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R4A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R4A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R4A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R4A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R4A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R4A CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R4A CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R4A CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R4A NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R4A HM23 H(CHHN) +R4A HM22 H(CHHN) +R4A HM21 H(CHHN) +R4A HM13 H(CHHN) +R4A HM12 H(CHHN) +R4A HM11 H(CHHN) +R4A HNF H(C[6a]C[6a]2) +R4A HNB H(C[6a]C[6a]2) +R4A HNC H(C[6a]C[6a]2) +R4A HND H(C[6a]C[6a]2) +R4A HL41 H(CCHO) +R4A HL42 H(CCHO) +R4A HL31 H(CCCH) +R4A HL32 H(CCCH) +R4A HL21 H(CCCH) +R4A HL22 H(CCCH) +R4A HL11 H(CC[6]CH) +R4A HL12 H(CC[6]CH) +R4A HAK H(C[6,6]C[6,6]C[6]2) +R4A HAJ H(C[6]C[6,6]C[6]) +R4A HAI H(C[6]C[6,6]C[6]) +R4A HAG H(C[6]C[6,6]C[6]) +R4A HAF H(C[6]C[6]2) +R4A HAE H(C[6]C[6]N[6]) +R4A HAN H(C[6]C[6]N[6]H) +R4A HAN1 H(C[6]C[6]N[6]H) +R4A HAM H(C[6]C[6]2) +R4A HCK H(C[6]C[6]N[6]H) +R4A HCK1 H(C[6]C[6]N[6]H) +R4A HCJ H(C[6]C[6]2H) +R4A HCJ1 H(C[6]C[6]2H) +R4A HCI H(C[6]C[6]2) +R4A HCG H(C[6]C[6]2N[6]) +R4A HCH H(C[6]C[6]2) +R4A HCF H(C[6]C[6]2N[6]) +R4A HCE H(C[6]C[6]2H) +R4A HCE1 H(C[6]C[6]2H) +R4A HCD H(C[6]C[6]2H) +R4A HCD1 H(C[6]C[6]2H) +R4A HCC H(C[6]C[6]2H) +R4A HCC1 H(C[6]C[6]2H) +R4A HCB H(C[6]C[6]N[6]H) +R4A HCB1 H(C[6]C[6]N[6]H) +R4A HBK H(C[6]C[6]N[6]H) +R4A HBK1 H(C[6]C[6]N[6]H) +R4A HBJ H(C[6]C[6]2H) +R4A HBJ1 H(C[6]C[6]2H) +R4A HBI H(C[6]C[6]2H) +R4A HBI1 H(C[6]C[6]2H) +R4A HBG H(C[6]C[6]2N[6]) +R4A HBH H(C[6]C[6]2H) +R4A HBH1 H(C[6]C[6]2H) +R4A HBF H(C[6]C[6]2N[6]) +R4A HBE H(C[6]C[6]2H) +R4A HBE1 H(C[6]C[6]2H) +R4A HBD H(C[6]C[6]2H) +R4A HBD1 H(C[6]C[6]2H) +R4A HBC H(C[6]C[6]2H) +R4A HBC1 H(C[6]C[6]2H) +R4A HBB H(C[6]C[6]N[6]H) +R4A HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R4A CM2 NNG single 1.455 0.020 1.455 0.020 -R4A HM23 CM2 single 1.089 0.010 0.989 0.005 -R4A HM22 CM2 single 1.089 0.010 0.989 0.005 -R4A HM21 CM2 single 1.089 0.010 0.989 0.005 -R4A NNG CM1 single 1.455 0.020 1.455 0.020 -R4A CNE NNG single 1.400 0.020 1.400 0.020 -R4A HM13 CM1 single 1.089 0.010 0.989 0.005 -R4A HM12 CM1 single 1.089 0.010 0.989 0.005 -R4A HM11 CM1 single 1.089 0.010 0.989 0.005 -R4A CNE CNF single 1.390 0.020 1.390 0.020 -R4A CND CNE double 1.390 0.020 1.390 0.020 -R4A CNF CNA double 1.390 0.020 1.390 0.020 -R4A HNF CNF single 1.082 0.013 0.975 0.010 -R4A CNA CNB single 1.390 0.020 1.390 0.020 -R4A OL5 CNA single 1.370 0.020 1.370 0.020 -R4A CNB CNC double 1.390 0.020 1.390 0.020 -R4A HNB CNB single 1.082 0.013 0.975 0.010 -R4A CNC CND single 1.390 0.020 1.390 0.020 -R4A HNC CNC single 1.082 0.013 0.975 0.010 -R4A HND CND single 1.082 0.013 0.975 0.010 -R4A CL4 OL5 single 1.426 0.020 1.426 0.020 -R4A CL3 CL4 single 1.524 0.020 1.524 0.020 -R4A HL41 CL4 single 1.089 0.010 0.989 0.005 -R4A HL42 CL4 single 1.089 0.010 0.989 0.005 -R4A CL2 CL3 single 1.524 0.020 1.524 0.020 -R4A HL31 CL3 single 1.089 0.010 0.989 0.005 -R4A HL32 CL3 single 1.089 0.010 0.989 0.005 -R4A CL1 CL2 single 1.524 0.020 1.524 0.020 -R4A HL21 CL2 single 1.089 0.010 0.989 0.005 -R4A HL22 CL2 single 1.089 0.010 0.989 0.005 -R4A CAL CL1 single 1.510 0.020 1.510 0.020 -R4A HL11 CL1 single 1.089 0.010 0.989 0.005 -R4A HL12 CL1 single 1.089 0.010 0.989 0.005 -R4A CAL CAK single 1.500 0.020 1.500 0.020 -R4A CAM CAL double 1.340 0.020 1.340 0.020 -R4A CAK CAJ single 1.460 0.020 1.460 0.020 -R4A CAK CAB single 1.480 0.020 1.480 0.020 -R4A HAK CAK single 1.089 0.010 0.989 0.005 -R4A CAJ CAI double 1.390 0.020 1.390 0.020 -R4A HAJ CAJ single 1.082 0.013 0.975 0.010 -R4A CAB CAC double 1.490 0.020 1.490 0.020 -R4A CAB NAA single 1.400 0.020 1.400 0.020 -R4A CAC CAH single 1.490 0.020 1.490 0.020 -R4A CAC NAD single 1.410 0.020 1.410 0.020 -R4A CAI CAH single 1.390 0.020 1.390 0.020 -R4A CAH CAG double 1.390 0.020 1.390 0.020 -R4A HAI CAI single 1.082 0.013 0.975 0.010 -R4A CAG CAF single 1.390 0.020 1.390 0.020 -R4A HAG CAG single 1.082 0.013 0.975 0.010 -R4A CAF CAE double 1.390 0.020 1.390 0.020 -R4A HAF CAF single 1.082 0.013 0.975 0.010 -R4A CAE NAD single 1.337 0.020 1.337 0.020 -R4A HAE CAE single 1.082 0.013 0.975 0.010 -R4A NAD RU single 2.027 0.020 2.027 0.020 -R4A NAA CAN single 1.455 0.020 1.455 0.020 -R4A RU NAA single 2.010 0.020 2.010 0.020 -R4A CAN CAM single 1.510 0.020 1.510 0.020 -R4A HAN CAN single 1.089 0.010 0.989 0.005 -R4A HAN1 CAN single 1.089 0.010 0.989 0.005 -R4A HAM CAM single 1.082 0.013 0.975 0.010 -R4A RU NCL single 2.122 0.020 2.122 0.020 -R4A NCA RU single 2.117 0.020 2.117 0.020 -R4A RU NBL single 2.128 0.020 2.128 0.020 -R4A NBA RU single 2.110 0.020 2.110 0.020 -R4A NCL CCK single 1.469 0.020 1.469 0.020 -R4A NCL CCG single 1.469 0.020 1.469 0.020 -R4A CCK CCJ single 1.524 0.020 1.524 0.020 -R4A HCK CCK single 1.089 0.010 0.989 0.005 -R4A HCK1 CCK single 1.089 0.010 0.989 0.005 -R4A CCJ CCI single 1.510 0.020 1.510 0.020 -R4A HCJ CCJ single 1.089 0.010 0.989 0.005 -R4A HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R4A CCI CCH double 1.330 0.020 1.330 0.020 -R4A HCI CCI single 1.082 0.013 0.975 0.010 -R4A CCH CCG single 1.510 0.020 1.510 0.020 -R4A CCG CCF single 1.524 0.020 1.524 0.020 -R4A HCG CCG single 1.089 0.010 0.989 0.005 -R4A HCH CCH single 1.082 0.013 0.975 0.010 -R4A CCF CCE single 1.524 0.020 1.524 0.020 -R4A CCF NCA single 1.469 0.020 1.469 0.020 -R4A HCF CCF single 1.089 0.010 0.989 0.005 -R4A CCE CCD single 1.524 0.020 1.524 0.020 -R4A HCE CCE single 1.089 0.010 0.989 0.005 -R4A HCE1 CCE single 1.089 0.010 0.989 0.005 -R4A CCD CCC single 1.524 0.020 1.524 0.020 -R4A HCD CCD single 1.089 0.010 0.989 0.005 -R4A HCD1 CCD single 1.089 0.010 0.989 0.005 -R4A CCC CCB single 1.524 0.020 1.524 0.020 -R4A HCC CCC single 1.089 0.010 0.989 0.005 -R4A HCC1 CCC single 1.089 0.010 0.989 0.005 -R4A CCB NCA single 1.469 0.020 1.469 0.020 -R4A HCB CCB single 1.089 0.010 0.989 0.005 -R4A HCB1 CCB single 1.089 0.010 0.989 0.005 -R4A NBL CBK single 1.469 0.020 1.469 0.020 -R4A NBL CBG single 1.469 0.020 1.469 0.020 -R4A CBK CBJ single 1.524 0.020 1.524 0.020 -R4A HBK CBK single 1.089 0.010 0.989 0.005 -R4A HBK1 CBK single 1.089 0.010 0.989 0.005 -R4A CBJ CBI single 1.524 0.020 1.524 0.020 -R4A HBJ CBJ single 1.089 0.010 0.989 0.005 -R4A HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R4A CBI CBH single 1.524 0.020 1.524 0.020 -R4A HBI CBI single 1.089 0.010 0.989 0.005 -R4A HBI1 CBI single 1.089 0.010 0.989 0.005 -R4A CBH CBG single 1.524 0.020 1.524 0.020 -R4A CBG CBF single 1.524 0.020 1.524 0.020 -R4A HBG CBG single 1.089 0.010 0.989 0.005 -R4A HBH CBH single 1.089 0.010 0.989 0.005 -R4A HBH1 CBH single 1.089 0.010 0.989 0.005 -R4A CBF CBE single 1.524 0.020 1.524 0.020 -R4A CBF NBA single 1.469 0.020 1.469 0.020 -R4A HBF CBF single 1.089 0.010 0.989 0.005 -R4A CBE CBD single 1.524 0.020 1.524 0.020 -R4A HBE CBE single 1.089 0.010 0.989 0.005 -R4A HBE1 CBE single 1.089 0.010 0.989 0.005 -R4A CBD CBC single 1.524 0.020 1.524 0.020 -R4A HBD CBD single 1.089 0.010 0.989 0.005 -R4A HBD1 CBD single 1.089 0.010 0.989 0.005 -R4A CBC CBB single 1.524 0.020 1.524 0.020 -R4A HBC CBC single 1.089 0.010 0.989 0.005 -R4A HBC1 CBC single 1.089 0.010 0.989 0.005 -R4A CBB NBA single 1.469 0.020 1.469 0.020 -R4A HBB CBB single 1.089 0.010 0.989 0.005 -R4A HBB1 CBB single 1.089 0.010 0.989 0.005 +R4A NAD RU SING n 2.07 0.06 2.07 0.06 +R4A NAA RU SING n 2.07 0.06 2.07 0.06 +R4A RU NCL SING n 2.07 0.06 2.07 0.06 +R4A RU NCA SING n 2.07 0.06 2.07 0.06 +R4A RU NBL SING n 2.07 0.06 2.07 0.06 +R4A RU NBA SING n 2.07 0.06 2.07 0.06 +R4A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R4A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R4A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R4A CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R4A CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R4A CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R4A CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R4A CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R4A CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R4A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R4A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R4A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R4A CL3 CL2 SINGLE n 1.520 0.0190 1.520 0.0190 +R4A CL2 CL1 SINGLE n 1.517 0.0200 1.517 0.0200 +R4A CL1 CAL SINGLE n 1.511 0.0100 1.511 0.0100 +R4A CAL CAK SINGLE n 1.529 0.0200 1.529 0.0200 +R4A CAL CAM DOUBLE n 1.327 0.0100 1.327 0.0100 +R4A CAK CAJ SINGLE n 1.507 0.0200 1.507 0.0200 +R4A CAK CAB SINGLE n 1.513 0.0172 1.513 0.0172 +R4A CAJ CAI DOUBLE n 1.351 0.0200 1.351 0.0200 +R4A CAB CAC DOUBLE n 1.401 0.0200 1.401 0.0200 +R4A CAB NAA SINGLE n 1.290 0.0185 1.290 0.0185 +R4A CAC CAH SINGLE n 1.402 0.0200 1.402 0.0200 +R4A CAC NAD SINGLE n 1.323 0.0200 1.323 0.0200 +R4A CAH CAI SINGLE n 1.415 0.0155 1.415 0.0155 +R4A CAH CAG DOUBLE n 1.408 0.0148 1.408 0.0148 +R4A CAG CAF SINGLE n 1.363 0.0200 1.363 0.0200 +R4A CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R4A CAE NAD SINGLE n 1.323 0.0120 1.323 0.0120 +R4A NAA CAN SINGLE n 1.460 0.0118 1.460 0.0118 +R4A CAN CAM SINGLE n 1.500 0.0108 1.500 0.0108 +R4A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R4A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R4A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R4A CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R4A CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R4A CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R4A CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R4A CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R4A CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R4A CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R4A CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R4A CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R4A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R4A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R4A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R4A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R4A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R4A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R4A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R4A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R4A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R4A CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R4A CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R4A CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R4A CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R4A CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R4A CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R4A CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R4A CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R4A CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R4A CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R4A CL4 HL41 SINGLE n 1.092 0.0100 0.983 0.0200 +R4A CL4 HL42 SINGLE n 1.092 0.0100 0.983 0.0200 +R4A CL3 HL31 SINGLE n 1.092 0.0100 0.982 0.0161 +R4A CL3 HL32 SINGLE n 1.092 0.0100 0.982 0.0161 +R4A CL2 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R4A CL2 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R4A CL1 HL11 SINGLE n 1.092 0.0100 0.987 0.0100 +R4A CL1 HL12 SINGLE n 1.092 0.0100 0.987 0.0100 +R4A CAK HAK SINGLE n 1.092 0.0100 0.990 0.0143 +R4A CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0191 +R4A CAI HAI SINGLE n 1.085 0.0150 0.940 0.0200 +R4A CAG HAG SINGLE n 1.085 0.0150 0.947 0.0145 +R4A CAF HAF SINGLE n 1.085 0.0150 0.943 0.0176 +R4A CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R4A CAN HAN SINGLE n 1.092 0.0100 0.975 0.0192 +R4A CAN HAN1 SINGLE n 1.092 0.0100 0.975 0.0192 +R4A CAM HAM SINGLE n 1.085 0.0150 0.944 0.0200 +R4A CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 +R4A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R4A CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 +R4A CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R4A CCI HCI SINGLE n 1.085 0.0150 0.947 0.0200 +R4A CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R4A CCH HCH SINGLE n 1.085 0.0150 0.948 0.0129 +R4A CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R4A CCE HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CCD HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CCC HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CCB HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CBK HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R4A CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R4A CBE HBE SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R4A CBD HBD SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R4A CBC HBC SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R4A CBB HBB SINGLE n 1.092 0.0100 0.957 0.0111 +R4A CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -407,253 +528,241 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R4A HM13 CM1 HM12 109.470 3.000 -R4A HM13 CM1 HM11 109.470 3.000 -R4A HM12 CM1 HM11 109.470 3.000 -R4A HM13 CM1 NNG 109.470 3.000 -R4A HM12 CM1 NNG 109.470 3.000 -R4A HM11 CM1 NNG 109.470 3.000 -R4A CM1 NNG CM2 120.000 3.000 -R4A CM1 NNG CNE 120.000 3.000 -R4A CM2 NNG CNE 120.000 3.000 -R4A NNG CM2 HM21 109.470 3.000 -R4A NNG CM2 HM22 109.470 3.000 -R4A NNG CM2 HM23 109.470 3.000 -R4A HM21 CM2 HM22 109.470 3.000 -R4A HM21 CM2 HM23 109.470 3.000 -R4A HM22 CM2 HM23 109.470 3.000 -R4A NNG CNE CND 120.000 3.000 -R4A NNG CNE CNF 120.000 3.000 -R4A CND CNE CNF 120.000 3.000 -R4A CNE CND HND 120.000 3.000 -R4A CNE CND CNC 120.000 3.000 -R4A HND CND CNC 120.000 3.000 -R4A CND CNC HNC 120.000 3.000 -R4A CND CNC CNB 120.000 3.000 -R4A HNC CNC CNB 120.000 3.000 -R4A CNC CNB HNB 120.000 3.000 -R4A CNC CNB CNA 120.000 3.000 -R4A HNB CNB CNA 120.000 3.000 -R4A CNB CNA CNF 120.000 3.000 -R4A CNB CNA OL5 120.000 3.000 -R4A CNF CNA OL5 120.000 3.000 -R4A CNA CNF HNF 120.000 3.000 -R4A CNA CNF CNE 120.000 3.000 -R4A HNF CNF CNE 120.000 3.000 -R4A CNA OL5 CL4 120.000 3.000 -R4A OL5 CL4 HL41 109.470 3.000 -R4A OL5 CL4 HL42 109.470 3.000 -R4A OL5 CL4 CL3 109.470 3.000 -R4A HL41 CL4 HL42 107.900 3.000 -R4A HL41 CL4 CL3 109.470 3.000 -R4A HL42 CL4 CL3 109.470 3.000 -R4A CL4 CL3 HL31 109.470 3.000 -R4A CL4 CL3 HL32 109.470 3.000 -R4A CL4 CL3 CL2 111.000 3.000 -R4A HL31 CL3 HL32 107.900 3.000 -R4A HL31 CL3 CL2 109.470 3.000 -R4A HL32 CL3 CL2 109.470 3.000 -R4A CL3 CL2 HL21 109.470 3.000 -R4A CL3 CL2 HL22 109.470 3.000 -R4A CL3 CL2 CL1 111.000 3.000 -R4A HL21 CL2 HL22 107.900 3.000 -R4A HL21 CL2 CL1 109.470 3.000 -R4A HL22 CL2 CL1 109.470 3.000 -R4A CL2 CL1 HL11 109.470 3.000 -R4A CL2 CL1 HL12 109.470 3.000 -R4A CL2 CL1 CAL 109.470 3.000 -R4A HL11 CL1 HL12 107.900 3.000 -R4A HL11 CL1 CAL 109.470 3.000 -R4A HL12 CL1 CAL 109.470 3.000 -R4A CL1 CAL CAM 120.000 3.000 -R4A CL1 CAL CAK 120.000 3.000 -R4A CAM CAL CAK 120.000 3.000 -R4A CAL CAM HAM 120.000 3.000 -R4A CAL CAM CAN 120.500 3.000 -R4A HAM CAM CAN 120.000 3.000 -R4A CAM CAN HAN 109.470 3.000 -R4A CAM CAN HAN1 109.470 3.000 -R4A CAM CAN NAA 109.500 3.000 -R4A HAN CAN HAN1 107.900 3.000 -R4A HAN CAN NAA 109.470 3.000 -R4A HAN1 CAN NAA 109.470 3.000 -R4A CAN NAA CAB 120.000 3.000 -R4A CAN NAA RU 120.000 3.000 -R4A CAB NAA RU 120.000 3.000 -R4A NAA CAB CAK 120.000 3.000 -R4A NAA CAB CAC 120.000 3.000 -R4A CAK CAB CAC 120.000 3.000 -R4A CAB CAK HAK 109.470 3.000 -R4A CAB CAK CAL 109.500 3.000 -R4A CAB CAK CAJ 109.500 3.000 -R4A CAL CAK CAJ 109.500 3.000 -R4A HAK CAK CAL 108.810 3.000 -R4A HAK CAK CAJ 109.500 3.000 -R4A NAA RU NBA 90.000 3.000 -R4A NAA RU NCA 90.000 3.000 -R4A NAA RU NAD 90.000 3.000 -R4A NAA RU NCL 90.000 3.000 -R4A NAA RU NBL 180.000 3.000 -R4A NBA RU NCA 90.000 3.000 -R4A NBA RU NAD 90.000 3.000 -R4A NCA RU NAD 180.000 3.000 -R4A NCL RU NBL 90.000 3.000 -R4A NBA RU NCL 180.000 3.000 -R4A NCA RU NCL 90.000 3.000 -R4A NAD RU NCL 90.000 3.000 -R4A NBA RU NBL 90.000 3.000 -R4A NCA RU NBL 90.000 3.000 -R4A NAD RU NBL 90.000 3.000 -R4A RU NBA CBB 109.500 3.000 -R4A RU NBA CBF 109.500 3.000 -R4A CBB NBA CBF 109.470 3.000 -R4A NBA CBB HBB 109.470 3.000 -R4A NBA CBB HBB1 109.470 3.000 -R4A NBA CBB CBC 109.470 3.000 -R4A HBB CBB HBB1 107.900 3.000 -R4A HBB CBB CBC 109.470 3.000 -R4A HBB1 CBB CBC 109.470 3.000 -R4A CBB CBC HBC 109.470 3.000 -R4A CBB CBC HBC1 109.470 3.000 -R4A CBB CBC CBD 111.000 3.000 -R4A HBC CBC HBC1 107.900 3.000 -R4A HBC CBC CBD 109.470 3.000 -R4A HBC1 CBC CBD 109.470 3.000 -R4A CBC CBD HBD 109.470 3.000 -R4A CBC CBD HBD1 109.470 3.000 -R4A CBC CBD CBE 111.000 3.000 -R4A HBD CBD HBD1 107.900 3.000 -R4A HBD CBD CBE 109.470 3.000 -R4A HBD1 CBD CBE 109.470 3.000 -R4A CBD CBE HBE1 109.470 3.000 -R4A CBD CBE HBE 109.470 3.000 -R4A CBD CBE CBF 111.000 3.000 -R4A HBE1 CBE HBE 107.900 3.000 -R4A HBE1 CBE CBF 109.470 3.000 -R4A HBE CBE CBF 109.470 3.000 -R4A NBA CBF HBF 109.500 3.000 -R4A NBA CBF CBG 109.500 3.000 -R4A NBA CBF CBE 109.500 3.000 -R4A HBF CBF CBG 108.340 3.000 -R4A HBF CBF CBE 108.340 3.000 -R4A CBG CBF CBE 111.000 3.000 -R4A CBF CBG HBG 108.340 3.000 -R4A CBF CBG CBH 111.000 3.000 -R4A CBF CBG NBL 109.500 3.000 -R4A HBG CBG CBH 108.340 3.000 -R4A HBG CBG NBL 109.500 3.000 -R4A CBH CBG NBL 109.500 3.000 -R4A CBG CBH HBH 109.470 3.000 -R4A CBG CBH HBH1 109.470 3.000 -R4A CBG CBH CBI 111.000 3.000 -R4A HBH CBH HBH1 107.900 3.000 -R4A HBH CBH CBI 109.470 3.000 -R4A HBH1 CBH CBI 109.470 3.000 -R4A CBH CBI HBI 109.470 3.000 -R4A CBH CBI HBI1 109.470 3.000 -R4A CBH CBI CBJ 111.000 3.000 -R4A HBI CBI HBI1 107.900 3.000 -R4A HBI CBI CBJ 109.470 3.000 -R4A HBI1 CBI CBJ 109.470 3.000 -R4A CBI CBJ HBJ 109.470 3.000 -R4A CBI CBJ HBJ1 109.470 3.000 -R4A CBI CBJ CBK 111.000 3.000 -R4A HBJ CBJ HBJ1 107.900 3.000 -R4A HBJ CBJ CBK 109.470 3.000 -R4A HBJ1 CBJ CBK 109.470 3.000 -R4A CBJ CBK HBK1 109.470 3.000 -R4A CBJ CBK HBK 109.470 3.000 -R4A CBJ CBK NBL 109.470 3.000 -R4A HBK1 CBK HBK 107.900 3.000 -R4A HBK1 CBK NBL 109.470 3.000 -R4A HBK CBK NBL 109.470 3.000 -R4A CBG NBL RU 109.500 3.000 -R4A CBG NBL CBK 109.470 3.000 -R4A RU NBL CBK 109.500 3.000 -R4A RU NCA CCB 109.500 3.000 -R4A RU NCA CCF 109.500 3.000 -R4A CCB NCA CCF 109.470 3.000 -R4A NCA CCB HCB 109.470 3.000 -R4A NCA CCB HCB1 109.470 3.000 -R4A NCA CCB CCC 109.470 3.000 -R4A HCB CCB HCB1 107.900 3.000 -R4A HCB CCB CCC 109.470 3.000 -R4A HCB1 CCB CCC 109.470 3.000 -R4A CCB CCC HCC 109.470 3.000 -R4A CCB CCC HCC1 109.470 3.000 -R4A CCB CCC CCD 111.000 3.000 -R4A HCC CCC HCC1 107.900 3.000 -R4A HCC CCC CCD 109.470 3.000 -R4A HCC1 CCC CCD 109.470 3.000 -R4A CCC CCD HCD 109.470 3.000 -R4A CCC CCD HCD1 109.470 3.000 -R4A CCC CCD CCE 111.000 3.000 -R4A HCD CCD HCD1 107.900 3.000 -R4A HCD CCD CCE 109.470 3.000 -R4A HCD1 CCD CCE 109.470 3.000 -R4A CCD CCE HCE1 109.470 3.000 -R4A CCD CCE HCE 109.470 3.000 -R4A CCD CCE CCF 111.000 3.000 -R4A HCE1 CCE HCE 107.900 3.000 -R4A HCE1 CCE CCF 109.470 3.000 -R4A HCE CCE CCF 109.470 3.000 -R4A NCA CCF HCF 109.500 3.000 -R4A NCA CCF CCG 109.500 3.000 -R4A NCA CCF CCE 109.500 3.000 -R4A HCF CCF CCG 108.340 3.000 -R4A HCF CCF CCE 108.340 3.000 -R4A CCG CCF CCE 111.000 3.000 -R4A CCF CCG HCG 108.340 3.000 -R4A CCF CCG CCH 109.470 3.000 -R4A CCF CCG NCL 109.500 3.000 -R4A HCG CCG CCH 108.810 3.000 -R4A HCG CCG NCL 109.500 3.000 -R4A CCH CCG NCL 109.500 3.000 -R4A CCG CCH HCH 120.000 3.000 -R4A CCG CCH CCI 120.000 3.000 -R4A HCH CCH CCI 120.000 3.000 -R4A CCH CCI HCI 120.000 3.000 -R4A CCH CCI CCJ 120.000 3.000 -R4A HCI CCI CCJ 120.000 3.000 -R4A CCI CCJ HCJ 109.470 3.000 -R4A CCI CCJ HCJ1 109.470 3.000 -R4A CCI CCJ CCK 109.470 3.000 -R4A HCJ CCJ HCJ1 107.900 3.000 -R4A HCJ CCJ CCK 109.470 3.000 -R4A HCJ1 CCJ CCK 109.470 3.000 -R4A CCJ CCK HCK1 109.470 3.000 -R4A CCJ CCK HCK 109.470 3.000 -R4A CCJ CCK NCL 109.470 3.000 -R4A HCK1 CCK HCK 107.900 3.000 -R4A HCK1 CCK NCL 109.470 3.000 -R4A HCK CCK NCL 109.470 3.000 -R4A CCG NCL RU 109.500 3.000 -R4A CCG NCL CCK 109.470 3.000 -R4A RU NCL CCK 109.500 3.000 -R4A RU NAD CAC 120.000 3.000 -R4A RU NAD CAE 120.000 3.000 -R4A CAC NAD CAE 120.000 3.000 -R4A NAD CAC CAB 120.000 3.000 -R4A NAD CAC CAH 120.000 3.000 -R4A CAB CAC CAH 120.000 3.000 -R4A NAD CAE HAE 120.000 3.000 -R4A NAD CAE CAF 120.000 3.000 -R4A HAE CAE CAF 120.000 3.000 -R4A CAE CAF HAF 120.000 3.000 -R4A CAE CAF CAG 120.000 3.000 -R4A HAF CAF CAG 120.000 3.000 -R4A CAF CAG HAG 120.000 3.000 -R4A CAF CAG CAH 120.000 3.000 -R4A HAG CAG CAH 120.000 3.000 -R4A CAG CAH CAI 120.000 3.000 -R4A CAG CAH CAC 120.000 3.000 -R4A CAI CAH CAC 120.000 3.000 -R4A CAH CAI HAI 120.000 3.000 -R4A CAH CAI CAJ 120.000 3.000 -R4A HAI CAI CAJ 120.000 3.000 -R4A CAI CAJ HAJ 120.000 3.000 -R4A CAI CAJ CAK 120.000 3.000 -R4A HAJ CAJ CAK 120.000 3.000 +R4A NNG CM2 HM23 109.603 1.50 +R4A NNG CM2 HM22 109.603 1.50 +R4A NNG CM2 HM21 109.603 1.50 +R4A HM23 CM2 HM22 109.349 2.63 +R4A HM23 CM2 HM21 109.349 2.63 +R4A HM22 CM2 HM21 109.349 2.63 +R4A CM2 NNG CM1 117.772 3.00 +R4A CM2 NNG CNE 121.114 1.50 +R4A CM1 NNG CNE 121.114 1.50 +R4A NNG CM1 HM13 109.603 1.50 +R4A NNG CM1 HM12 109.603 1.50 +R4A NNG CM1 HM11 109.603 1.50 +R4A HM13 CM1 HM12 109.349 2.63 +R4A HM13 CM1 HM11 109.349 2.63 +R4A HM12 CM1 HM11 109.349 2.63 +R4A NNG CNE CNF 120.863 1.50 +R4A NNG CNE CND 121.345 1.50 +R4A CNF CNE CND 117.792 1.50 +R4A CNE CNF CNA 120.025 1.50 +R4A CNE CNF HNF 119.499 1.50 +R4A CNA CNF HNF 120.476 1.50 +R4A CNF CNA CNB 120.701 1.50 +R4A CNF CNA OL5 118.898 3.00 +R4A CNB CNA OL5 120.402 3.00 +R4A CNA CNB CNC 119.561 1.50 +R4A CNA CNB HNB 120.159 1.50 +R4A CNC CNB HNB 120.280 1.50 +R4A CNB CNC CND 121.431 1.50 +R4A CNB CNC HNC 119.241 1.50 +R4A CND CNC HNC 119.328 1.50 +R4A CNE CND CNC 120.490 1.50 +R4A CNE CND HND 119.529 1.50 +R4A CNC CND HND 119.981 1.50 +R4A CNA OL5 CL4 118.039 1.50 +R4A OL5 CL4 CL3 108.096 3.00 +R4A OL5 CL4 HL41 109.949 1.50 +R4A OL5 CL4 HL42 109.949 1.50 +R4A CL3 CL4 HL41 110.112 1.50 +R4A CL3 CL4 HL42 110.112 1.50 +R4A HL41 CL4 HL42 108.429 1.50 +R4A CL4 CL3 CL2 113.053 2.60 +R4A CL4 CL3 HL31 108.920 1.50 +R4A CL4 CL3 HL32 108.920 1.50 +R4A CL2 CL3 HL31 109.178 1.50 +R4A CL2 CL3 HL32 109.178 1.50 +R4A HL31 CL3 HL32 107.780 1.50 +R4A CL3 CL2 CL1 114.825 3.00 +R4A CL3 CL2 HL21 108.809 1.50 +R4A CL3 CL2 HL22 108.809 1.50 +R4A CL1 CL2 HL21 108.784 1.50 +R4A CL1 CL2 HL22 108.784 1.50 +R4A HL21 CL2 HL22 107.600 1.65 +R4A CL2 CL1 CAL 114.694 1.50 +R4A CL2 CL1 HL11 108.003 1.50 +R4A CL2 CL1 HL12 108.003 1.50 +R4A CAL CL1 HL11 108.644 1.50 +R4A CAL CL1 HL12 108.644 1.50 +R4A HL11 CL1 HL12 108.061 1.50 +R4A CL1 CAL CAK 117.022 2.95 +R4A CL1 CAL CAM 121.854 1.50 +R4A CAK CAL CAM 121.124 3.00 +R4A CAL CAK CAJ 109.143 3.00 +R4A CAL CAK CAB 111.218 3.00 +R4A CAL CAK HAK 107.560 3.00 +R4A CAJ CAK CAB 111.218 3.00 +R4A CAJ CAK HAK 109.846 3.00 +R4A CAB CAK HAK 108.125 2.86 +R4A CAK CAJ CAI 121.406 1.50 +R4A CAK CAJ HAJ 119.031 1.50 +R4A CAI CAJ HAJ 119.563 2.54 +R4A CAK CAB CAC 119.444 3.00 +R4A CAK CAB NAA 123.177 3.00 +R4A CAC CAB NAA 117.380 3.00 +R4A CAB CAC CAH 120.401 3.00 +R4A CAB CAC NAD 118.620 3.00 +R4A CAH CAC NAD 120.979 2.97 +R4A CAC CAH CAI 118.276 3.00 +R4A CAC CAH CAG 119.643 3.00 +R4A CAI CAH CAG 122.081 2.91 +R4A CAJ CAI CAH 121.217 3.00 +R4A CAJ CAI HAI 118.772 1.50 +R4A CAH CAI HAI 120.011 2.06 +R4A CAH CAG CAF 119.231 1.50 +R4A CAH CAG HAG 119.816 3.00 +R4A CAF CAG HAG 120.953 1.50 +R4A CAG CAF CAE 119.904 3.00 +R4A CAG CAF HAF 120.248 1.50 +R4A CAE CAF HAF 119.848 1.50 +R4A CAF CAE NAD 121.165 3.00 +R4A CAF CAE HAE 119.334 1.50 +R4A NAD CAE HAE 119.501 2.72 +R4A CAC NAD CAE 119.078 3.00 +R4A CAB NAA CAN 119.942 3.00 +R4A NAA CAN CAM 113.561 3.00 +R4A NAA CAN HAN 108.660 1.50 +R4A NAA CAN HAN1 108.660 1.50 +R4A CAM CAN HAN 109.080 1.50 +R4A CAM CAN HAN1 109.080 1.50 +R4A HAN CAN HAN1 107.808 3.00 +R4A CAL CAM CAN 121.908 3.00 +R4A CAL CAM HAM 118.234 1.50 +R4A CAN CAM HAM 119.858 1.80 +R4A CCK NCL CCG 111.133 2.52 +R4A NCL CCK CCJ 109.396 1.50 +R4A NCL CCK HCK 108.644 3.00 +R4A NCL CCK HCK1 108.644 3.00 +R4A CCJ CCK HCK 109.822 1.50 +R4A CCJ CCK HCK1 109.822 1.50 +R4A HCK CCK HCK1 108.110 1.50 +R4A CCK CCJ CCI 110.905 3.00 +R4A CCK CCJ HCJ 109.796 1.50 +R4A CCK CCJ HCJ1 109.796 1.50 +R4A CCI CCJ HCJ 109.138 2.11 +R4A CCI CCJ HCJ1 109.138 2.11 +R4A HCJ CCJ HCJ1 107.785 1.50 +R4A CCJ CCI CCH 122.775 3.00 +R4A CCJ CCI HCI 118.914 1.50 +R4A CCH CCI HCI 118.311 3.00 +R4A NCL CCG CCH 113.561 3.00 +R4A NCL CCG CCF 109.378 3.00 +R4A NCL CCG HCG 108.335 2.43 +R4A CCH CCG CCF 111.831 3.00 +R4A CCH CCG HCG 108.545 2.95 +R4A CCF CCG HCG 108.654 1.87 +R4A CCI CCH CCG 122.933 2.58 +R4A CCI CCH HCH 118.761 3.00 +R4A CCG CCH HCH 118.306 2.82 +R4A CCG CCF CCE 112.583 3.00 +R4A CCG CCF NCA 109.378 3.00 +R4A CCG CCF HCF 109.196 1.50 +R4A CCE CCF NCA 111.943 3.00 +R4A CCE CCF HCF 108.939 1.69 +R4A NCA CCF HCF 108.335 2.43 +R4A CCF CCE CCD 111.291 3.00 +R4A CCF CCE HCE 109.153 1.50 +R4A CCF CCE HCE1 109.153 1.50 +R4A CCD CCE HCE 109.626 1.50 +R4A CCD CCE HCE1 109.626 1.50 +R4A HCE CCE HCE1 108.240 1.50 +R4A CCE CCD CCC 111.225 1.74 +R4A CCE CCD HCD 109.323 1.50 +R4A CCE CCD HCD1 109.323 1.50 +R4A CCC CCD HCD 109.593 1.50 +R4A CCC CCD HCD1 109.593 1.50 +R4A HCD CCD HCD1 108.037 1.50 +R4A CCD CCC CCB 110.773 2.04 +R4A CCD CCC HCC 109.441 1.50 +R4A CCD CCC HCC1 109.441 1.50 +R4A CCB CCC HCC 108.527 1.50 +R4A CCB CCC HCC1 108.527 1.50 +R4A HCC CCC HCC1 107.996 1.76 +R4A CCC CCB NCA 111.177 1.81 +R4A CCC CCB HCB 109.642 1.50 +R4A CCC CCB HCB1 109.642 1.50 +R4A NCA CCB HCB 108.644 3.00 +R4A NCA CCB HCB1 108.644 3.00 +R4A HCB CCB HCB1 108.110 1.50 +R4A CCF NCA CCB 111.133 2.52 +R4A CBK NBL CBG 111.133 2.52 +R4A NBL CBK CBJ 111.177 1.81 +R4A NBL CBK HBK 108.644 3.00 +R4A NBL CBK HBK1 108.644 3.00 +R4A CBJ CBK HBK 109.642 1.50 +R4A CBJ CBK HBK1 109.642 1.50 +R4A HBK CBK HBK1 108.110 1.50 +R4A CBK CBJ CBI 110.773 2.04 +R4A CBK CBJ HBJ 108.527 1.50 +R4A CBK CBJ HBJ1 108.527 1.50 +R4A CBI CBJ HBJ 109.441 1.50 +R4A CBI CBJ HBJ1 109.441 1.50 +R4A HBJ CBJ HBJ1 107.996 1.76 +R4A CBJ CBI CBH 111.225 1.74 +R4A CBJ CBI HBI 109.593 1.50 +R4A CBJ CBI HBI1 109.593 1.50 +R4A CBH CBI HBI 109.323 1.50 +R4A CBH CBI HBI1 109.323 1.50 +R4A HBI CBI HBI1 108.037 1.50 +R4A NBL CBG CBH 111.943 3.00 +R4A NBL CBG CBF 109.378 3.00 +R4A NBL CBG HBG 108.335 2.43 +R4A CBH CBG CBF 112.583 3.00 +R4A CBH CBG HBG 108.939 1.69 +R4A CBF CBG HBG 109.106 1.60 +R4A CBI CBH CBG 111.291 3.00 +R4A CBI CBH HBH 109.626 1.50 +R4A CBI CBH HBH1 109.626 1.50 +R4A CBG CBH HBH 109.153 1.50 +R4A CBG CBH HBH1 109.153 1.50 +R4A HBH CBH HBH1 108.240 1.50 +R4A CBG CBF CBE 112.583 3.00 +R4A CBG CBF NBA 109.378 3.00 +R4A CBG CBF HBF 109.106 1.60 +R4A CBE CBF NBA 111.943 3.00 +R4A CBE CBF HBF 108.939 1.69 +R4A NBA CBF HBF 108.335 2.43 +R4A CBF CBE CBD 111.291 3.00 +R4A CBF CBE HBE 109.153 1.50 +R4A CBF CBE HBE1 109.153 1.50 +R4A CBD CBE HBE 109.626 1.50 +R4A CBD CBE HBE1 109.626 1.50 +R4A HBE CBE HBE1 108.240 1.50 +R4A CBE CBD CBC 111.225 1.74 +R4A CBE CBD HBD 109.323 1.50 +R4A CBE CBD HBD1 109.323 1.50 +R4A CBC CBD HBD 109.593 1.50 +R4A CBC CBD HBD1 109.593 1.50 +R4A HBD CBD HBD1 108.037 1.50 +R4A CBD CBC CBB 110.773 2.04 +R4A CBD CBC HBC 109.441 1.50 +R4A CBD CBC HBC1 109.441 1.50 +R4A CBB CBC HBC 108.527 1.50 +R4A CBB CBC HBC1 108.527 1.50 +R4A HBC CBC HBC1 107.996 1.76 +R4A CBC CBB NBA 111.177 1.81 +R4A CBC CBB HBB 109.642 1.50 +R4A CBC CBB HBB1 109.642 1.50 +R4A NBA CBB HBB 108.644 3.00 +R4A NBA CBB HBB1 108.644 3.00 +R4A HBB CBB HBB1 108.110 1.50 +R4A CBF NBA CBB 111.133 2.52 +R4A NCA RU NAA 90.003 2.689 +R4A NCA RU NAD 90.003 2.689 +R4A NCA RU NBL 180.0 3.121 +R4A NCA RU NBA 90.003 2.689 +R4A NCA RU NCL 90.003 2.689 +R4A NAA RU NAD 90.003 2.689 +R4A NAA RU NBL 90.003 2.689 +R4A NAA RU NBA 90.003 2.689 +R4A NAA RU NCL 180.0 3.121 +R4A NAD RU NBL 90.003 2.689 +R4A NAD RU NBA 180.0 3.121 +R4A NAD RU NCL 90.003 2.689 +R4A NBL RU NBA 90.003 2.689 +R4A NBL RU NCL 90.003 2.689 +R4A NBA RU NCL 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -665,69 +774,79 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R4A var_1 HM11 CM1 NNG CNE 179.995 20.000 1 -R4A var_2 CM1 NNG CM2 HM23 -30.045 20.000 1 -R4A var_3 CM1 NNG CNE CND -179.972 20.000 1 -R4A CONST_1 NNG CNE CNF CNA 180.000 0.000 0 -R4A CONST_2 NNG CNE CND CNC 180.000 0.000 0 -R4A CONST_3 CNE CND CNC CNB 0.000 0.000 0 -R4A CONST_4 CND CNC CNB CNA 0.000 0.000 0 -R4A CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R4A CONST_6 CNB CNA CNF CNE 0.000 0.000 0 -R4A var_4 CNB CNA OL5 CL4 0.029 20.000 1 -R4A var_5 CNA OL5 CL4 CL3 -179.958 20.000 1 -R4A var_6 OL5 CL4 CL3 CL2 179.987 20.000 3 -R4A var_7 CL4 CL3 CL2 CL1 179.963 20.000 3 -R4A var_8 CL3 CL2 CL1 CAL 179.987 20.000 3 -R4A var_9 CL2 CL1 CAL CAM 95.055 20.000 3 -R4A var_10 CL1 CAL CAK CAB 150.000 20.000 3 -R4A var_11 CL1 CAL CAM CAN 180.000 20.000 1 -R4A var_12 CAL CAM CAN NAA 60.000 20.000 1 -R4A var_13 CAM CAN NAA RU 150.000 20.000 1 -R4A CONST_7 CAN NAA CAB CAK 0.000 0.000 0 -R4A CONST_8 NAA CAB CAC NAD 0.000 0.000 0 -R4A var_14 NAA CAB CAK CAL 30.000 20.000 1 -R4A CONST_9 CAB CAK CAJ CAI 0.000 0.000 0 -R4A CONST_10 CAB NAA RU NAD 0.000 0.000 0 -R4A var_15 CCG NCL RU NCA 0.000 20.000 1 -R4A var_16 CBG NBL RU NBA 0.000 20.000 1 -R4A var_17 CBF NBA RU NBL 0.000 20.000 1 -R4A var_18 RU NBA CBB CBC 180.000 20.000 1 -R4A var_19 NBA CBB CBC CBD -60.000 20.000 3 -R4A var_20 CBB CBC CBD CBE 60.000 20.000 3 -R4A var_21 CBC CBD CBE CBF -60.000 20.000 3 -R4A var_22 RU NBA CBF CBG 30.000 20.000 1 -R4A var_23 NBA CBF CBE CBD 60.000 20.000 3 -R4A var_24 NBA CBF CBG NBL 0.000 20.000 3 -R4A var_25 CBF CBG CBH CBI 150.000 20.000 3 -R4A var_26 CBG CBH CBI CBJ 60.000 20.000 3 -R4A var_27 CBH CBI CBJ CBK -60.000 20.000 3 -R4A var_28 CBI CBJ CBK NBL 60.000 20.000 3 -R4A var_29 CBF CBG NBL RU -30.000 20.000 1 -R4A var_30 CBG NBL CBK CBJ -60.000 20.000 1 -R4A var_31 CCF NCA RU NCL 0.000 20.000 1 -R4A var_32 RU NCA CCB CCC 180.000 20.000 1 -R4A var_33 NCA CCB CCC CCD -60.000 20.000 3 -R4A var_34 CCB CCC CCD CCE 60.000 20.000 3 -R4A var_35 CCC CCD CCE CCF -60.000 20.000 3 -R4A var_36 RU NCA CCF CCG 30.000 20.000 1 -R4A var_37 NCA CCF CCE CCD 60.000 20.000 3 -R4A var_38 NCA CCF CCG NCL 0.000 20.000 3 -R4A var_39 CCF CCG CCH CCI 180.000 20.000 1 -R4A var_40 CCG CCH CCI CCJ 0.000 20.000 1 -R4A var_41 CCH CCI CCJ CCK 30.000 20.000 1 -R4A var_42 CCI CCJ CCK NCL 0.000 20.000 3 -R4A var_43 CCF CCG NCL RU -30.000 20.000 1 -R4A var_44 CCG NCL CCK CCJ -60.000 20.000 1 -R4A CONST_11 CAC NAD RU NAA 0.000 0.000 0 -R4A CONST_12 RU NAD CAC CAB 0.000 0.000 0 -R4A CONST_13 NAD CAC CAH CAG 0.000 0.000 0 -R4A CONST_14 RU NAD CAE CAF 180.000 0.000 0 -R4A CONST_15 NAD CAE CAF CAG 0.000 0.000 0 -R4A CONST_16 CAE CAF CAG CAH 0.000 0.000 0 -R4A CONST_17 CAF CAG CAH CAI 180.000 0.000 0 -R4A CONST_18 CAG CAH CAI CAJ 180.000 0.000 0 -R4A CONST_19 CAH CAI CAJ CAK 0.000 0.000 0 +R4A sp2_sp3_52 CM1 NNG CM2 HM23 0.000 20.0 6 +R4A sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 +R4A sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 +R4A sp3_sp3_139 CAL CL1 CL2 CL3 180.000 10.0 3 +R4A sp2_sp3_65 CAK CAL CL1 CL2 -90.000 20.0 6 +R4A sp2_sp3_11 CL1 CAL CAK CAJ -60.000 20.0 6 +R4A sp2_sp2_67 CAK CAL CAM CAN 0.000 5.0 1 +R4A sp2_sp2_70 CL1 CAL CAM HAM 0.000 5.0 1 +R4A sp2_sp3_2 CAI CAJ CAK CAL 120.000 20.0 6 +R4A sp2_sp3_14 CAC CAB CAK CAL 120.000 20.0 6 +R4A sp2_sp2_1 CAH CAI CAJ CAK 0.000 5.0 1 +R4A sp2_sp2_4 HAI CAI CAJ HAJ 0.000 5.0 1 +R4A sp2_sp2_13 CAK CAB CAC CAH 0.000 5.0 1 +R4A sp2_sp2_16 NAA CAB CAC NAD 0.000 5.0 1 +R4A sp2_sp2_17 CAK CAB NAA CAN 0.000 5.0 1 +R4A sp2_sp2_9 CAB CAC CAH CAI 0.000 5.0 1 +R4A sp2_sp2_12 NAD CAC CAH CAG 0.000 5.0 1 +R4A sp2_sp2_71 CAH CAC NAD CAE 0.000 5.0 1 +R4A sp2_sp2_5 CAC CAH CAI CAJ 0.000 5.0 1 +R4A sp2_sp2_8 CAG CAH CAI HAI 0.000 5.0 1 +R4A sp2_sp2_19 CAF CAG CAH CAC 0.000 5.0 1 +R4A sp2_sp2_22 HAG CAG CAH CAI 0.000 5.0 1 +R4A sp2_sp3_58 CM2 NNG CM1 HM13 0.000 20.0 6 +R4A sp2_sp2_57 CNF CNE NNG CM2 180.000 5.0 2 +R4A sp2_sp2_60 CND CNE NNG CM1 180.000 5.0 2 +R4A sp2_sp2_23 CAE CAF CAG CAH 0.000 5.0 1 +R4A sp2_sp2_26 HAF CAF CAG HAG 0.000 5.0 1 +R4A sp2_sp2_27 NAD CAE CAF CAG 0.000 5.0 1 +R4A sp2_sp2_30 HAE CAE CAF HAF 0.000 5.0 1 +R4A sp2_sp2_31 CAF CAE NAD CAC 0.000 5.0 1 +R4A sp2_sp3_19 CAB NAA CAN CAM 0.000 20.0 6 +R4A sp2_sp3_22 CAL CAM CAN NAA 0.000 20.0 6 +R4A sp2_sp3_37 CCG NCL CCK CCJ 0.000 20.0 6 +R4A sp2_sp3_70 CCK NCL CCG CCH 0.000 20.0 6 +R4A sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 +R4A sp2_sp3_40 CCH CCI CCJ CCK 0.000 20.0 6 +R4A sp2_sp2_33 CCG CCH CCI CCJ 0.000 5.0 1 +R4A sp2_sp2_36 HCH CCH CCI HCI 0.000 5.0 1 +R4A sp2_sp3_46 CCI CCH CCG NCL 0.000 20.0 6 +R4A sp3_sp3_148 CCE CCF CCG NCL 180.000 10.0 3 +R4A sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 +R4A sp2_sp3_74 CCB NCA CCF CCG 120.000 20.0 6 +R4A sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 +R4A sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 +R4A sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 +R4A sp2_sp3_34 CCF NCA CCB CCC 0.000 20.0 6 +R4A const_37 CND CNE CNF CNA 0.000 0.0 1 +R4A const_40 NNG CNE CNF HNF 0.000 0.0 1 +R4A const_61 CNC CND CNE CNF 0.000 0.0 1 +R4A const_64 HND CND CNE NNG 0.000 0.0 1 +R4A sp2_sp3_31 CBG NBL CBK CBJ 0.000 20.0 6 +R4A sp2_sp3_76 CBK NBL CBG CBH 0.000 20.0 6 +R4A sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 +R4A sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 +R4A sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 +R4A sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 +R4A sp3_sp3_157 CBE CBF CBG NBL 180.000 10.0 3 +R4A sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 +R4A sp2_sp3_80 CBB NBA CBF CBG 120.000 20.0 6 +R4A sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 +R4A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 +R4A sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 +R4A const_41 CNB CNA CNF CNE 0.000 0.0 1 +R4A const_44 OL5 CNA CNF HNF 0.000 0.0 1 +R4A sp2_sp3_28 CBF NBA CBB CBC 0.000 20.0 6 +R4A const_45 CNF CNA CNB CNC 0.000 0.0 1 +R4A const_48 OL5 CNA CNB HNB 0.000 0.0 1 +R4A sp2_sp2_65 CNF CNA OL5 CL4 180.000 5.0 2 +R4A const_49 CNA CNB CNC CND 0.000 0.0 1 +R4A const_52 HNB CNB CNC HNC 0.000 0.0 1 +R4A const_53 CNB CNC CND CNE 0.000 0.0 1 +R4A const_56 HNC CNC CND HND 0.000 0.0 1 +R4A sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -737,77 +856,149 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R4A chir_01 CAK CAL CAJ CAB negativ . . . . . -R4A chir_02 NCL RU CCK CCG positiv . . . . . -R4A chir_03 CCG NCL CCH CCF negativ . . . . . -R4A chir_04 CCF CCG CCE NCA negativ . . . . . -R4A chir_05 NCA RU CCF CCB positiv . . . . . -R4A chir_06 NBL RU CBK CBG positiv . . . . . -R4A chir_07 CBG NBL CBH CBF negativ . . . . . -R4A chir_08 CBF CBG CBE NBA negativ . . . . . -R4A chir_09 NBA RU CBF CBB positiv . . . . . -R4A chir_10 RU NAA NBL NCA cross4 NBA NAD NCL . . +R4A chir_1 CAK CAB CAL CAJ negative +R4A chir_2 CCG NCL CCF CCH positive +R4A chir_3 CCF NCA CCG CCE negative +R4A chir_4 CBG NBL CBF CBH positive +R4A chir_5 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R4A plan-1 NNG 0.020 -R4A plan-1 CM2 0.020 -R4A plan-1 CM1 0.020 -R4A plan-1 CNE 0.020 -R4A plan-2 CNE 0.020 -R4A plan-2 NNG 0.020 -R4A plan-2 CNF 0.020 -R4A plan-2 CND 0.020 -R4A plan-2 CNA 0.020 -R4A plan-2 CNB 0.020 -R4A plan-2 CNC 0.020 -R4A plan-2 HNF 0.020 -R4A plan-2 OL5 0.020 -R4A plan-2 HNB 0.020 -R4A plan-2 HNC 0.020 -R4A plan-2 HND 0.020 -R4A plan-3 CAL 0.020 -R4A plan-3 CL1 0.020 -R4A plan-3 CAK 0.020 -R4A plan-3 CAM 0.020 -R4A plan-3 HAM 0.020 -R4A plan-4 CAJ 0.020 -R4A plan-4 CAK 0.020 -R4A plan-4 CAI 0.020 -R4A plan-4 HAJ 0.020 -R4A plan-4 CAB 0.020 -R4A plan-4 CAC 0.020 -R4A plan-4 NAA 0.020 -R4A plan-4 CAH 0.020 -R4A plan-4 NAD 0.020 -R4A plan-4 CAG 0.020 -R4A plan-4 CAF 0.020 -R4A plan-4 CAE 0.020 -R4A plan-4 HAI 0.020 -R4A plan-4 HAG 0.020 -R4A plan-4 HAF 0.020 -R4A plan-4 HAE 0.020 -R4A plan-4 RU 0.020 -R4A plan-4 CAN 0.020 -R4A plan-5 CAM 0.020 -R4A plan-5 CAL 0.020 -R4A plan-5 CAN 0.020 -R4A plan-5 HAM 0.020 -R4A plan-6 CCI 0.020 -R4A plan-6 CCJ 0.020 -R4A plan-6 CCH 0.020 -R4A plan-6 HCI 0.020 -R4A plan-6 HCH 0.020 -R4A plan-7 CCH 0.020 -R4A plan-7 CCI 0.020 -R4A plan-7 CCG 0.020 -R4A plan-7 HCH 0.020 -R4A plan-7 HCI 0.020 +R4A plan-1 CNA 0.020 +R4A plan-1 CNB 0.020 +R4A plan-1 CNC 0.020 +R4A plan-1 CND 0.020 +R4A plan-1 CNE 0.020 +R4A plan-1 CNF 0.020 +R4A plan-1 HNB 0.020 +R4A plan-1 HNC 0.020 +R4A plan-1 HND 0.020 +R4A plan-1 HNF 0.020 +R4A plan-1 NNG 0.020 +R4A plan-1 OL5 0.020 +R4A plan-2 CM1 0.020 +R4A plan-2 CM2 0.020 +R4A plan-2 CNE 0.020 +R4A plan-2 NNG 0.020 +R4A plan-3 CAK 0.020 +R4A plan-3 CAL 0.020 +R4A plan-3 CAM 0.020 +R4A plan-3 CL1 0.020 +R4A plan-4 CAI 0.020 +R4A plan-4 CAJ 0.020 +R4A plan-4 CAK 0.020 +R4A plan-4 HAJ 0.020 +R4A plan-5 CAB 0.020 +R4A plan-5 CAC 0.020 +R4A plan-5 CAK 0.020 +R4A plan-5 NAA 0.020 +R4A plan-6 CAB 0.020 +R4A plan-6 CAC 0.020 +R4A plan-6 CAH 0.020 +R4A plan-6 NAD 0.020 +R4A plan-7 CAC 0.020 +R4A plan-7 CAG 0.020 +R4A plan-7 CAH 0.020 +R4A plan-7 CAI 0.020 +R4A plan-8 CAH 0.020 +R4A plan-8 CAI 0.020 +R4A plan-8 CAJ 0.020 +R4A plan-8 HAI 0.020 +R4A plan-9 CAF 0.020 +R4A plan-9 CAG 0.020 +R4A plan-9 CAH 0.020 +R4A plan-9 HAG 0.020 +R4A plan-10 CAE 0.020 +R4A plan-10 CAF 0.020 +R4A plan-10 CAG 0.020 +R4A plan-10 HAF 0.020 +R4A plan-11 CAE 0.020 +R4A plan-11 CAF 0.020 +R4A plan-11 HAE 0.020 +R4A plan-11 NAD 0.020 +R4A plan-12 CAL 0.020 +R4A plan-12 CAM 0.020 +R4A plan-12 CAN 0.020 +R4A plan-12 HAM 0.020 +R4A plan-13 CCH 0.020 +R4A plan-13 CCI 0.020 +R4A plan-13 CCJ 0.020 +R4A plan-13 HCI 0.020 +R4A plan-14 CCG 0.020 +R4A plan-14 CCH 0.020 +R4A plan-14 CCI 0.020 +R4A plan-14 HCH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R4A ring-1 CAL NO +R4A ring-1 CAK NO +R4A ring-1 CAB NO +R4A ring-1 NAA NO +R4A ring-1 CAN NO +R4A ring-1 CAM NO +R4A ring-2 CAK NO +R4A ring-2 CAJ NO +R4A ring-2 CAB NO +R4A ring-2 CAC NO +R4A ring-2 CAH NO +R4A ring-2 CAI NO +R4A ring-3 CAC NO +R4A ring-3 CAH NO +R4A ring-3 CAG NO +R4A ring-3 CAF NO +R4A ring-3 CAE NO +R4A ring-3 NAD NO +R4A ring-4 NCL NO +R4A ring-4 CCK NO +R4A ring-4 CCJ NO +R4A ring-4 CCI NO +R4A ring-4 CCG NO +R4A ring-4 CCH NO +R4A ring-5 CCF NO +R4A ring-5 CCE NO +R4A ring-5 CCD NO +R4A ring-5 CCC NO +R4A ring-5 CCB NO +R4A ring-5 NCA NO +R4A ring-6 CNE YES +R4A ring-6 CNF YES +R4A ring-6 CNA YES +R4A ring-6 CNB YES +R4A ring-6 CNC YES +R4A ring-6 CND YES +R4A ring-7 NBL NO +R4A ring-7 CBK NO +R4A ring-7 CBJ NO +R4A ring-7 CBI NO +R4A ring-7 CBG NO +R4A ring-7 CBH NO +R4A ring-8 CBF NO +R4A ring-8 CBE NO +R4A ring-8 CBD NO +R4A ring-8 CBC NO +R4A ring-8 CBB NO +R4A ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R4A acedrg 289 "dictionary generator" +R4A acedrg_database 12 "data source" +R4A rdkit 2019.09.1 "Chemoinformatics tool" +R4A servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R4A servalcat 0.4.62 'optimization tool' diff --git a/r/R5A.cif b/r/R5A.cif index 2e43af0cc4..b738e74c59 100644 --- a/r/R5A.cif +++ b/r/R5A.cif @@ -7,133 +7,135 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R5A R5A 'RUTHENIUM WIRE, 5 CARBON LINKER ' NON-POLYMER 115 54 . +R5A R5A "RUTHENIUM WIRE, 5 CARBON LINKER" NON-POLYMER 114 53 . data_comp_R5A + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5A CM1 C CH3 0.000 0.050 0.040 -0.035 -R5A HM13 H H 0.000 -0.476 -0.117 -0.976 -R5A HM12 H H 0.000 -0.416 0.860 0.511 -R5A HM11 H H 0.000 1.093 0.282 -0.235 -R5A NNG N N 0.000 -0.020 -1.178 0.769 -R5A CM2 C CH3 0.000 1.214 -1.815 1.245 -R5A HM21 H H 0.000 1.483 -1.407 2.220 -R5A HM22 H H 0.000 1.059 -2.891 1.332 -R5A HM23 H H 0.000 2.021 -1.622 0.536 -R5A CNE C CR6 0.000 -1.267 -1.665 1.139 -R5A CND C CR16 0.000 -1.353 -2.808 1.895 -R5A HND H H 0.000 -0.454 -3.312 2.219 -R5A CNC C CR16 0.000 -2.578 -3.305 2.235 -R5A HNC H H 0.000 -2.590 -4.216 2.815 -R5A CNB C CR16 0.000 -3.784 -2.766 1.915 -R5A HNB H H 0.000 -4.711 -3.218 2.237 -R5A CNA C CR6 0.000 -3.764 -1.631 1.169 -R5A CNF C CR16 0.000 -2.511 -1.114 0.803 -R5A HNF H H 0.000 -2.505 -0.212 0.209 -R5A OL5 O O2 0.000 -4.903 -1.002 0.785 -R5A CL4 C CH2 0.000 -6.004 -1.745 1.301 -R5A HL51 H H 0.000 -5.960 -1.781 2.390 -R5A HL52 H H 0.000 -5.995 -2.761 0.905 -R5A CL3 C CH2 0.000 -7.285 -1.039 0.865 -R5A HL41 H H 0.000 -7.369 -1.000 -0.221 -R5A HL42 H H 0.000 -7.342 -0.029 1.270 -R5A CL2 C CH2 0.000 -8.423 -1.883 1.436 -R5A HL31 H H 0.000 -8.337 -1.932 2.521 -R5A HL32 H H 0.000 -8.377 -2.891 1.023 -R5A CL1 C CH2 0.000 -9.741 -1.241 1.061 -R5A HL21 H H 0.000 -9.847 -1.229 -0.024 -R5A HL22 H H 0.000 -9.772 -0.220 1.439 -R5A CL0 C CH2 0.000 -10.882 -2.049 1.676 -R5A HL11 H H 0.000 -10.811 -2.031 2.764 -R5A HL12 H H 0.000 -10.843 -3.081 1.328 -R5A CAG C CR6 0.000 -12.178 -1.422 1.247 -R5A CAH C CR66 0.000 -12.905 -1.823 0.146 -R5A CAI C CR16 0.000 -12.474 -2.873 -0.747 -R5A HAJ H H 0.000 -11.554 -3.395 -0.534 -R5A CAJ C CR16 0.000 -13.181 -3.220 -1.834 -R5A HAI H H 0.000 -12.821 -4.018 -2.468 -R5A CAF C CR16 0.000 -12.751 -0.392 2.017 -R5A HAM H H 0.000 -12.274 -0.126 2.953 -R5A CAE C CR16 0.000 -13.863 0.282 1.653 -R5A HAN H H 0.000 -14.182 1.117 2.264 -R5A NAD N NR6 0.000 -14.612 -0.041 0.538 -R5A CAC C CR66 0.000 -14.086 -1.037 -0.287 -R5A RU RU RU 0.000 -16.439 0.583 -0.145 -R5A NAA N NR6 0.000 -16.060 -0.813 -1.562 -R5A CAB C CR66 0.000 -14.833 -1.439 -1.310 -R5A CAN C CR16 0.000 -16.687 -1.297 -2.684 -R5A HAE H H 0.000 -17.606 -0.809 -2.970 -R5A CAM C CR16 0.000 -16.282 -2.309 -3.463 -R5A HAF H H 0.000 -16.918 -2.612 -4.285 -R5A CA0 C CR16 0.000 -15.096 -2.983 -3.271 -R5A HAG H H 0.000 -14.750 -3.769 -3.922 -R5A CAK C CR66 0.000 -14.398 -2.554 -2.168 -R5A NBA N NT 0.000 -17.421 -0.752 1.149 -R5A CBB C CH2 0.000 -16.609 -1.895 1.492 -R5A HCK H H 0.000 -15.868 -1.590 2.232 -R5A HBB1 H H 0.000 -16.101 -2.247 0.594 -R5A CBC C CH2 0.000 -17.461 -3.004 2.059 -R5A HCJ H H 0.000 -17.063 -3.198 3.061 -R5A HBC1 H H 0.000 -17.275 -3.874 1.420 -R5A CBD C CH2 0.000 -18.910 -2.757 2.144 -R5A HCI H H 0.000 -19.031 -2.410 3.173 -R5A HBD0 H H 0.000 -19.327 -3.762 2.049 -R5A CBE C CH2 0.000 -19.529 -1.954 1.342 -R5A HBE0 H H 0.000 -20.060 -1.241 1.929 -R5A HCH H H 0.000 -20.221 -2.526 0.767 -R5A CBF C CH1 0.000 -18.602 -1.258 0.444 -R5A HBF H H 0.000 -18.204 -2.059 -0.202 -R5A CBG C CH1 0.000 -19.197 -0.312 -0.494 -R5A HBG H H 0.000 -18.971 -0.795 -1.471 -R5A CBH C CH2 0.000 -20.682 -0.086 -0.605 -R5A HCE H H 0.000 -21.019 0.646 0.116 -R5A HBH1 H H 0.000 -21.227 -1.009 -0.461 -R5A CBI C CH2 0.000 -20.931 0.443 -2.032 -R5A HCD H H 0.000 -21.988 0.674 -2.162 -R5A HBI1 H H 0.000 -20.633 -0.308 -2.762 -R5A CBJ C CH2 0.000 -20.124 1.678 -2.231 -R5A HCC H H 0.000 -20.511 2.455 -1.568 -R5A HBJ1 H H 0.000 -20.232 1.999 -3.269 -R5A CBK C CH2 0.000 -18.659 1.433 -1.925 -R5A HBK1 H H 0.000 -18.134 2.374 -2.042 -R5A HCB H H 0.000 -18.284 0.718 -2.647 -R5A NBL N NT 0.000 -18.452 0.932 -0.606 -R5A NCA N NT 0.000 -15.520 2.168 -1.145 -R5A CCB C CH2 0.000 -15.474 2.019 -2.562 -R5A HBK H H 0.000 -16.486 1.961 -2.949 -R5A HCB1 H H 0.000 -14.941 1.108 -2.809 -R5A CCC C CH2 0.000 -14.761 3.210 -3.181 -R5A HBJ H H 0.000 -14.920 3.153 -4.261 -R5A HCC1 H H 0.000 -13.696 3.094 -2.965 -R5A CCD C CH2 0.000 -15.235 4.541 -2.672 -R5A HBI H H 0.000 -16.266 4.694 -2.991 -R5A HCD1 H H 0.000 -14.605 5.325 -3.093 -R5A CCE C CH2 0.000 -15.160 4.589 -1.143 -R5A HCE1 H H 0.000 -15.555 5.515 -0.750 -R5A HBH H H 0.000 -14.150 4.448 -0.785 -R5A CCF C CH1 0.000 -16.012 3.452 -0.690 -R5A HCF H H 0.000 -16.947 3.587 -1.276 -R5A CCG C CH1 0.000 -16.484 3.450 0.698 -R5A HCG H H 0.000 -17.571 3.417 0.470 -R5A NCL N NT 0.000 -16.398 2.130 1.342 -R5A CCH C C1 0.000 -16.520 4.688 1.592 -R5A HBE H H 0.000 -15.872 5.552 1.488 -R5A CCI C C1 0.000 -17.626 4.525 2.674 -R5A HBD H H 0.000 -18.342 5.303 2.939 -R5A CCJ C CH2 0.000 -17.585 3.143 3.318 -R5A HBC H H 0.000 -18.484 3.030 3.926 -R5A HCJ1 H H 0.000 -16.703 3.099 3.961 -R5A CCK C CH2 0.000 -17.521 2.007 2.275 -R5A HCK1 H H 0.000 -18.458 2.022 1.721 -R5A HBB H H 0.000 -17.438 1.068 2.822 +R5A RU RU RU RU 6.00 9.490 12.803 23.987 +R5A CM2 CM2 C CH3 0 3.972 -1.281 26.251 +R5A NNG NNG N NH0 0 3.545 -0.504 25.089 +R5A CM1 CM1 C CH3 0 2.127 -0.369 24.762 +R5A CNE CNE C CR6 0 4.492 0.107 24.295 +R5A CNF CNF C CR16 0 4.854 1.451 24.509 +R5A CNA CNA C CR6 0 5.824 2.060 23.719 +R5A CNB CNB C CR16 0 6.424 1.363 22.683 +R5A CNC CNC C CR16 0 6.076 0.048 22.460 +R5A CND CND C CR16 0 5.127 -0.583 23.244 +R5A OL5 OL5 O O 0 6.164 3.380 23.917 +R5A CL4 CL4 C CH2 0 6.906 3.783 25.092 +R5A CL3 CL3 C CH2 0 6.063 4.819 25.815 +R5A CL2 CL2 C CH2 0 6.809 5.760 26.770 +R5A CL1 CL1 C CH2 0 6.119 7.052 27.223 +R5A CL0 CL0 C CH2 0 5.903 8.163 26.188 +R5A CAK CAK C CR66 0 10.221 8.937 23.227 +R5A CAJ CAJ C CR16 0 9.319 7.858 23.403 +R5A CAB CAB C CR66 0 10.034 10.132 23.956 +R5A CAC CAC C CR66 0 8.919 10.247 24.885 +R5A CAH CAH C CR66 0 8.043 9.138 25.028 +R5A CAI CAI C CR16 0 8.284 7.952 24.250 +R5A CAG CAG C CR6 0 6.937 9.250 25.949 +R5A CA0 CA0 C CR16 0 11.309 8.863 22.346 +R5A CAF CAF C CR16 0 6.803 10.434 26.634 +R5A CAE CAE C CR16 0 7.729 11.469 26.430 +R5A NAD NAD N NRD6 -1 8.751 11.414 25.586 +R5A NAA NAA N NRD6 -1 10.862 11.193 23.800 +R5A CAN CAN C CR16 0 11.897 11.061 22.986 +R5A CAM CAM C CR16 0 12.149 9.915 22.223 +R5A NCL NCL N NRD6 -1 10.197 13.656 21.758 +R5A CCK CCK C CH2 0 11.373 13.825 20.852 +R5A CCJ CCJ C CH2 0 11.443 12.727 19.803 +R5A CCI CCI C CR16 0 10.143 12.139 19.412 +R5A CCG CCG C CH1 0 8.901 13.535 21.015 +R5A CCH CCH C CR16 0 8.986 12.465 19.966 +R5A CCF CCF C CH1 0 7.722 13.431 22.004 +R5A CCE CCE C CH2 0 6.415 13.952 21.411 +R5A CCD CCD C CH2 0 5.165 13.369 22.076 +R5A CCC CCC C CH2 0 5.231 11.850 22.137 +R5A CCB CCB C CH2 0 6.416 11.367 22.931 +R5A NCA NCA N NRD6 -1 7.725 12.052 22.641 +R5A NBL NBL N NRD6 -1 8.348 14.675 24.819 +R5A CBK CBK C CH2 0 7.096 14.954 25.582 +R5A CBJ CBJ C CH2 0 7.322 15.293 27.035 +R5A CBI CBI C CH2 0 8.735 15.763 27.370 +R5A CBG CBG C CH1 0 9.401 15.756 24.890 +R5A CBH CBH C CH2 0 9.411 16.513 26.215 +R5A CBF CBF C CH1 0 10.725 15.084 24.396 +R5A CBE CBE C CH2 0 11.863 16.043 24.043 +R5A CBD CBD C CH2 0 13.271 15.495 24.317 +R5A CBC CBC C CH2 0 13.357 14.780 25.658 +R5A CBB CBB C CH2 0 12.424 13.601 25.740 +R5A NBA NBA N NRD6 -1 11.040 13.868 25.247 +R5A HM23 HM23 H H 0 3.207 -1.687 26.698 +R5A HM22 HM22 H H 0 4.434 -0.699 26.879 +R5A HM21 HM21 H H 0 4.580 -1.985 25.965 +R5A HM13 HM13 H H 0 1.572 -0.609 25.525 +R5A HM12 HM12 H H 0 1.910 -0.950 24.012 +R5A HM11 HM11 H H 0 1.937 0.554 24.514 +R5A HNF HNF H H 0 4.443 1.929 25.208 +R5A HNB HNB H H 0 7.074 1.783 22.140 +R5A HNC HNC H H 0 6.491 -0.428 21.763 +R5A HND HND H H 0 4.903 -1.483 23.078 +R5A HL51 HL51 H H 0 7.772 4.168 24.824 +R5A HL52 HL52 H H 0 7.075 3.012 25.679 +R5A HL41 HL41 H H 0 5.372 4.347 26.328 +R5A HL42 HL42 H H 0 5.600 5.362 25.139 +R5A HL31 HL31 H H 0 7.665 6.006 26.359 +R5A HL32 HL32 H H 0 7.032 5.248 27.578 +R5A HL21 HL21 H H 0 6.636 7.425 27.970 +R5A HL22 HL22 H H 0 5.244 6.812 27.601 +R5A HL11 HL11 H H 0 5.071 8.604 26.458 +R5A HL12 HL12 H H 0 5.671 7.765 25.325 +R5A HAI HAI H H 0 9.451 7.064 22.914 +R5A HAJ HAJ H H 0 7.716 7.216 24.340 +R5A HAG HAG H H 0 11.462 8.075 21.855 +R5A HAM HAM H H 0 6.092 10.543 27.243 +R5A HAN HAN H H 0 7.609 12.266 26.919 +R5A HAE HAE H H 0 12.473 11.799 22.885 +R5A HAF HAF H H 0 12.884 9.882 21.635 +R5A HBB HBB H H 0 12.180 13.806 21.402 +R5A HCK1 HCK1 H H 0 11.327 14.699 20.415 +R5A HBC HBC H H 0 12.012 12.006 20.130 +R5A HCJ1 HCJ1 H H 0 11.864 13.081 18.996 +R5A HBD HBD H H 0 10.127 11.481 18.730 +R5A HCG HCG H H 0 8.796 14.382 20.507 +R5A HBE HBE H H 0 8.196 12.024 19.681 +R5A HCF HCF H H 0 7.924 14.023 22.744 +R5A HBH HBH H H 0 6.385 13.746 20.449 +R5A HCE1 HCE1 H H 0 6.399 14.931 21.507 +R5A HBI HBI H H 0 4.372 13.640 21.565 +R5A HCD1 HCD1 H H 0 5.078 13.735 22.984 +R5A HBJ HBJ H H 0 5.287 11.491 21.253 +R5A HCC1 HCC1 H H 0 4.435 11.513 22.543 +R5A HBK HBK H H 0 6.544 10.432 22.768 +R5A HCB1 HCB1 H H 0 6.235 11.478 23.864 +R5A HCB HCB H H 0 6.548 14.172 25.522 +R5A HBK1 HBK1 H H 0 6.628 15.672 25.156 +R5A HCC HCC H H 0 7.121 14.518 27.556 +R5A HBJ1 HBJ1 H H 0 6.700 15.974 27.282 +R5A HCD HCD H H 0 9.286 14.987 27.612 +R5A HBI1 HBI1 H H 0 8.699 16.356 28.152 +R5A HBG HBG H H 0 9.124 16.403 24.197 +R5A HCE HCE H H 0 10.340 16.714 26.471 +R5A HBH1 HBH1 H H 0 8.951 17.373 26.082 +R5A HBF HBF H H 0 10.499 14.660 23.564 +R5A HCH HCH H H 0 11.754 16.884 24.542 +R5A HBE1 HBE1 H H 0 11.793 16.261 23.086 +R5A HCI HCI H H 0 13.911 16.239 24.305 +R5A HBD1 HBD1 H H 0 13.521 14.875 23.596 +R5A HCJ HCJ H H 0 13.145 15.389 26.364 +R5A HBC1 HBC1 H H 0 14.250 14.470 25.796 +R5A HCK HCK H H 0 12.356 13.312 26.649 +R5A HBB1 HBB1 H H 0 12.781 12.877 25.227 loop_ _chem_comp_tree.comp_id @@ -141,267 +143,387 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R5A CM1 n/a NNG START -R5A HM13 CM1 . . -R5A HM12 CM1 . . -R5A HM11 CM1 . . -R5A NNG CM1 CNE . -R5A CM2 NNG HM23 . -R5A HM21 CM2 . . -R5A HM22 CM2 . . -R5A HM23 CM2 . . -R5A CNE NNG CND . -R5A CND CNE CNC . -R5A HND CND . . -R5A CNC CND CNB . -R5A HNC CNC . . -R5A CNB CNC CNA . -R5A HNB CNB . . -R5A CNA CNB OL5 . -R5A CNF CNA HNF . -R5A HNF CNF . . -R5A OL5 CNA CL4 . -R5A CL4 OL5 CL3 . -R5A HL51 CL4 . . -R5A HL52 CL4 . . -R5A CL3 CL4 CL2 . -R5A HL41 CL3 . . -R5A HL42 CL3 . . -R5A CL2 CL3 CL1 . -R5A HL31 CL2 . . -R5A HL32 CL2 . . -R5A CL1 CL2 CL0 . -R5A HL21 CL1 . . -R5A HL22 CL1 . . -R5A CL0 CL1 CAG . -R5A HL11 CL0 . . -R5A HL12 CL0 . . -R5A CAG CL0 CAF . -R5A CAH CAG CAI . -R5A CAI CAH CAJ . -R5A HAJ CAI . . -R5A CAJ CAI HAI . -R5A HAI CAJ . . -R5A CAF CAG CAE . -R5A HAM CAF . . -R5A CAE CAF NAD . -R5A HAN CAE . . -R5A NAD CAE RU . -R5A CAC NAD . . -R5A RU NAD NCA . -R5A NAA RU CAN . -R5A CAB NAA . . -R5A CAN NAA CAM . -R5A HAE CAN . . -R5A CAM CAN CA0 . -R5A HAF CAM . . -R5A CA0 CAM CAK . -R5A HAG CA0 . . -R5A CAK CA0 . . -R5A NBA RU CBF . -R5A CBB NBA CBC . -R5A HCK CBB . . -R5A HBB1 CBB . . -R5A CBC CBB CBD . -R5A HCJ CBC . . -R5A HBC1 CBC . . -R5A CBD CBC CBE . -R5A HCI CBD . . -R5A HBD0 CBD . . -R5A CBE CBD HCH . -R5A HBE0 CBE . . -R5A HCH CBE . . -R5A CBF NBA CBG . -R5A HBF CBF . . -R5A CBG CBF NBL . -R5A HBG CBG . . -R5A CBH CBG CBI . -R5A HCE CBH . . -R5A HBH1 CBH . . -R5A CBI CBH CBJ . -R5A HCD CBI . . -R5A HBI1 CBI . . -R5A CBJ CBI CBK . -R5A HCC CBJ . . -R5A HBJ1 CBJ . . -R5A CBK CBJ HCB . -R5A HBK1 CBK . . -R5A HCB CBK . . -R5A NBL CBG . . -R5A NCA RU CCF . -R5A CCB NCA CCC . -R5A HBK CCB . . -R5A HCB1 CCB . . -R5A CCC CCB CCD . -R5A HBJ CCC . . -R5A HCC1 CCC . . -R5A CCD CCC CCE . -R5A HBI CCD . . -R5A HCD1 CCD . . -R5A CCE CCD HBH . -R5A HCE1 CCE . . -R5A HBH CCE . . -R5A CCF NCA CCG . -R5A HCF CCF . . -R5A CCG CCF CCH . -R5A HCG CCG . . -R5A NCL CCG . . -R5A CCH CCG CCI . -R5A HBE CCH . . -R5A CCI CCH CCJ . -R5A HBD CCI . . -R5A CCJ CCI CCK . -R5A HBC CCJ . . -R5A HCJ1 CCJ . . -R5A CCK CCJ HBB . -R5A HCK1 CCK . . -R5A HBB CCK . END -R5A CNE CNF . ADD -R5A CAK CAJ . ADD -R5A CAK CAB . ADD -R5A CAB CAC . ADD -R5A CAC CAH . ADD -R5A RU NCL . ADD -R5A RU NBL . ADD -R5A NCL CCK . ADD -R5A CCF CCE . ADD -R5A NBL CBK . ADD -R5A CBF CBE . ADD +R5A CM1 n/a NNG START +R5A HM13 CM1 . . +R5A HM12 CM1 . . +R5A HM11 CM1 . . +R5A NNG CM1 CNE . +R5A CM2 NNG HM23 . +R5A HM21 CM2 . . +R5A HM22 CM2 . . +R5A HM23 CM2 . . +R5A CNE NNG CND . +R5A CND CNE CNC . +R5A HND CND . . +R5A CNC CND CNB . +R5A HNC CNC . . +R5A CNB CNC CNA . +R5A HNB CNB . . +R5A CNA CNB OL5 . +R5A CNF CNA HNF . +R5A HNF CNF . . +R5A OL5 CNA CL4 . +R5A CL4 OL5 CL3 . +R5A HL51 CL4 . . +R5A HL52 CL4 . . +R5A CL3 CL4 CL2 . +R5A HL41 CL3 . . +R5A HL42 CL3 . . +R5A CL2 CL3 CL1 . +R5A HL31 CL2 . . +R5A HL32 CL2 . . +R5A CL1 CL2 CL0 . +R5A HL21 CL1 . . +R5A HL22 CL1 . . +R5A CL0 CL1 CAG . +R5A HL11 CL0 . . +R5A HL12 CL0 . . +R5A CAG CL0 CAF . +R5A CAH CAG CAI . +R5A CAI CAH CAJ . +R5A HAJ CAI . . +R5A CAJ CAI HAI . +R5A HAI CAJ . . +R5A CAF CAG CAE . +R5A HAM CAF . . +R5A CAE CAF NAD . +R5A HAN CAE . . +R5A NAD CAE RU . +R5A CAC NAD . . +R5A RU NAD NCA . +R5A NAA RU CAN . +R5A CAB NAA . . +R5A CAN NAA CAM . +R5A HAE CAN . . +R5A CAM CAN CA0 . +R5A HAF CAM . . +R5A CA0 CAM CAK . +R5A HAG CA0 . . +R5A CAK CA0 . . +R5A NBA RU CBF . +R5A CBB NBA CBC . +R5A HCK CBB . . +R5A HBB1 CBB . . +R5A CBC CBB CBD . +R5A HCJ CBC . . +R5A HBC1 CBC . . +R5A CBD CBC CBE . +R5A HCI CBD . . +R5A HBD0 CBD . . +R5A CBE CBD HCH . +R5A HBE0 CBE . . +R5A HCH CBE . . +R5A CBF NBA CBG . +R5A HBF CBF . . +R5A CBG CBF NBL . +R5A HBG CBG . . +R5A CBH CBG CBI . +R5A HCE CBH . . +R5A HBH1 CBH . . +R5A CBI CBH CBJ . +R5A HCD CBI . . +R5A HBI1 CBI . . +R5A CBJ CBI CBK . +R5A HCC CBJ . . +R5A HBJ1 CBJ . . +R5A CBK CBJ HCB . +R5A HBK1 CBK . . +R5A HCB CBK . . +R5A NBL CBG . . +R5A NCA RU CCF . +R5A CCB NCA CCC . +R5A HBK CCB . . +R5A HCB1 CCB . . +R5A CCC CCB CCD . +R5A HBJ CCC . . +R5A HCC1 CCC . . +R5A CCD CCC CCE . +R5A HBI CCD . . +R5A HCD1 CCD . . +R5A CCE CCD HBH . +R5A HCE1 CCE . . +R5A HBH CCE . . +R5A CCF NCA CCG . +R5A HCF CCF . . +R5A CCG CCF CCH . +R5A HCG CCG . . +R5A NCL CCG . . +R5A CCH CCG CCI . +R5A HBE CCH . . +R5A CCI CCH CCJ . +R5A HBD CCI . . +R5A CCJ CCI CCK . +R5A HBC CCJ . . +R5A HCJ1 CCJ . . +R5A CCK CCJ HBB . +R5A HCK1 CCK . . +R5A HBB CCK . END +R5A CNE CNF . ADD +R5A CAK CAJ . ADD +R5A CAK CAB . ADD +R5A CAB CAC . ADD +R5A CAC CAH . ADD +R5A RU NCL . ADD +R5A RU NBL . ADD +R5A NCL CCK . ADD +R5A CCF CCE . ADD +R5A NBL CBK . ADD +R5A CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5A CM2 C(NC[6a]C)(H)3 +R5A NNG N(C[6a]C[6a]2)(CH3)2 +R5A CM1 C(NC[6a]C)(H)3 +R5A CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R5A CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R5A CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R5A CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R5A CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R5A CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R5A OL5 O(C[6a]C[6a]2)(CCHH) +R5A CL4 C(OC[6a])(CCHH)(H)2 +R5A CL3 C(CCHH)(CHHO)(H)2 +R5A CL2 C(CCHH)2(H)2 +R5A CL1 C(CC[6a]HH)(CCHH)(H)2 +R5A CL0 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 +R5A CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R5A CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R5A CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +R5A CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R5A CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R5A CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R5A CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R5A CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +R5A CAF C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +R5A CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +R5A NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R5A NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R5A CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R5A CAM C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R5A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R5A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R5A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R5A CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R5A CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R5A CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R5A CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R5A CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R5A CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5A CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R5A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R5A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R5A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R5A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R5A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R5A CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5A CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5A CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5A NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R5A HM23 H(CHHN) +R5A HM22 H(CHHN) +R5A HM21 H(CHHN) +R5A HM13 H(CHHN) +R5A HM12 H(CHHN) +R5A HM11 H(CHHN) +R5A HNF H(C[6a]C[6a]2) +R5A HNB H(C[6a]C[6a]2) +R5A HNC H(C[6a]C[6a]2) +R5A HND H(C[6a]C[6a]2) +R5A HL51 H(CCHO) +R5A HL52 H(CCHO) +R5A HL41 H(CCCH) +R5A HL42 H(CCCH) +R5A HL31 H(CCCH) +R5A HL32 H(CCCH) +R5A HL21 H(CCCH) +R5A HL22 H(CCCH) +R5A HL11 H(CC[6a]CH) +R5A HL12 H(CC[6a]CH) +R5A HAI H(C[6a]C[6a,6a]C[6a]) +R5A HAJ H(C[6a]C[6a,6a]C[6a]) +R5A HAG H(C[6a]C[6a,6a]C[6a]) +R5A HAM H(C[6a]C[6a]2) +R5A HAN H(C[6a]C[6a]N[6a]) +R5A HAE H(C[6a]C[6a]N[6a]) +R5A HAF H(C[6a]C[6a]2) +R5A HBB H(C[6]C[6]N[6]H) +R5A HCK1 H(C[6]C[6]N[6]H) +R5A HBC H(C[6]C[6]2H) +R5A HCJ1 H(C[6]C[6]2H) +R5A HBD H(C[6]C[6]2) +R5A HCG H(C[6]C[6]2N[6]) +R5A HBE H(C[6]C[6]2) +R5A HCF H(C[6]C[6]2N[6]) +R5A HBH H(C[6]C[6]2H) +R5A HCE1 H(C[6]C[6]2H) +R5A HBI H(C[6]C[6]2H) +R5A HCD1 H(C[6]C[6]2H) +R5A HBJ H(C[6]C[6]2H) +R5A HCC1 H(C[6]C[6]2H) +R5A HBK H(C[6]C[6]N[6]H) +R5A HCB1 H(C[6]C[6]N[6]H) +R5A HCB H(C[6]C[6]N[6]H) +R5A HBK1 H(C[6]C[6]N[6]H) +R5A HCC H(C[6]C[6]2H) +R5A HBJ1 H(C[6]C[6]2H) +R5A HCD H(C[6]C[6]2H) +R5A HBI1 H(C[6]C[6]2H) +R5A HBG H(C[6]C[6]2N[6]) +R5A HCE H(C[6]C[6]2H) +R5A HBH1 H(C[6]C[6]2H) +R5A HBF H(C[6]C[6]2N[6]) +R5A HCH H(C[6]C[6]2H) +R5A HBE1 H(C[6]C[6]2H) +R5A HCI H(C[6]C[6]2H) +R5A HBD1 H(C[6]C[6]2H) +R5A HCJ H(C[6]C[6]2H) +R5A HBC1 H(C[6]C[6]2H) +R5A HCK H(C[6]C[6]N[6]H) +R5A HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5A CM2 NNG single 1.465 0.020 1.465 0.020 -R5A HM23 CM2 single 1.089 0.010 0.989 0.005 -R5A HM22 CM2 single 1.089 0.010 0.989 0.005 -R5A HM21 CM2 single 1.089 0.010 0.989 0.005 -R5A NNG CM1 single 1.465 0.020 1.465 0.020 -R5A CNE NNG single 1.397 0.020 1.397 0.020 -R5A HM13 CM1 single 1.089 0.010 0.989 0.005 -R5A HM12 CM1 single 1.089 0.010 0.989 0.005 -R5A HM11 CM1 single 1.089 0.010 0.989 0.005 -R5A CNE CNF single 1.387 0.020 1.387 0.020 -R5A CND CNE double 1.390 0.020 1.390 0.020 -R5A CNF CNA double 1.386 0.020 1.386 0.020 -R5A HNF CNF single 1.082 0.013 0.975 0.010 -R5A CNA CNB single 1.387 0.020 1.387 0.020 -R5A OL5 CNA single 1.359 0.020 1.359 0.020 -R5A CNB CNC double 1.382 0.020 1.382 0.020 -R5A HNB CNB single 1.082 0.013 0.975 0.010 -R5A CNC CND single 1.381 0.020 1.381 0.020 -R5A HNC CNC single 1.082 0.013 0.975 0.010 -R5A HND CND single 1.082 0.013 0.975 0.010 -R5A CL4 OL5 single 1.429 0.020 1.429 0.020 -R5A CL3 CL4 single 1.530 0.020 1.530 0.020 -R5A HL51 CL4 single 1.089 0.010 0.989 0.005 -R5A HL52 CL4 single 1.089 0.010 0.989 0.005 -R5A CL2 CL3 single 1.529 0.020 1.529 0.020 -R5A HL41 CL3 single 1.089 0.010 0.989 0.005 -R5A HL42 CL3 single 1.089 0.010 0.989 0.005 -R5A CL1 CL2 single 1.530 0.020 1.530 0.020 -R5A HL31 CL2 single 1.089 0.010 0.989 0.005 -R5A HL32 CL2 single 1.089 0.010 0.989 0.005 -R5A CL0 CL1 single 1.530 0.020 1.530 0.020 -R5A HL21 CL1 single 1.089 0.010 0.989 0.005 -R5A HL22 CL1 single 1.089 0.010 0.989 0.005 -R5A CAG CL0 single 1.507 0.020 1.507 0.020 -R5A HL11 CL0 single 1.089 0.010 0.989 0.005 -R5A HL12 CL0 single 1.089 0.010 0.989 0.005 -R5A CAK CAJ single 1.458 0.020 1.458 0.020 -R5A CAK CAB single 1.467 0.020 1.467 0.020 -R5A CAK CA0 double 1.388 0.020 1.388 0.020 -R5A CAJ CAI double 1.356 0.020 1.356 0.020 -R5A HAI CAJ single 1.082 0.013 0.975 0.010 -R5A CAB CAC double 1.324 0.020 1.324 0.020 -R5A CAB NAA single 1.401 0.020 1.401 0.020 -R5A CAC CAH single 1.472 0.020 1.472 0.020 -R5A CAC NAD single 1.392 0.020 1.392 0.020 -R5A CAI CAH single 1.457 0.020 1.457 0.020 -R5A CAH CAG double 1.388 0.020 1.388 0.020 -R5A HAJ CAI single 1.082 0.013 0.975 0.010 -R5A CAF CAG single 1.412 0.020 1.412 0.020 -R5A CA0 CAM single 1.408 0.020 1.408 0.020 -R5A HAG CA0 single 1.082 0.013 0.975 0.010 -R5A CAE CAF double 1.345 0.020 1.345 0.020 -R5A HAM CAF single 1.082 0.013 0.975 0.010 -R5A NAD CAE single 1.388 0.020 1.388 0.020 -R5A HAN CAE single 1.082 0.013 0.975 0.010 -R5A RU NAD single 2.038 0.020 2.038 0.020 -R5A CAN NAA single 1.388 0.020 1.388 0.020 -R5A NAA RU single 2.030 0.020 2.030 0.020 -R5A CAM CAN double 1.349 0.020 1.349 0.020 -R5A HAE CAN single 1.082 0.013 0.975 0.010 -R5A HAF CAM single 1.082 0.013 0.975 0.010 -R5A RU NCL single 2.126 0.020 2.126 0.020 -R5A NCA RU single 2.109 0.020 2.109 0.020 -R5A RU NBL single 2.114 0.020 2.114 0.020 -R5A NBA RU single 2.121 0.020 2.121 0.020 -R5A NCL CCK single 1.460 0.020 1.460 0.020 -R5A NCL CCG single 1.491 0.020 1.491 0.020 -R5A CCK CCJ single 1.537 0.020 1.537 0.020 -R5A HBB CCK single 1.089 0.010 0.989 0.005 -R5A HCK1 CCK single 1.089 0.010 0.989 0.005 -R5A CCJ CCI single 1.531 0.020 1.531 0.020 -R5A HBC CCJ single 1.089 0.010 0.989 0.005 -R5A HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R5A CCI CCH double 1.543 0.020 1.543 0.020 -R5A HBD CCI single 1.082 0.013 0.975 0.010 -R5A CCH CCG single 1.521 0.020 1.521 0.020 -R5A CCG CCF single 1.488 0.020 1.488 0.020 -R5A HCG CCG single 1.089 0.010 0.989 0.005 -R5A HBE CCH single 1.082 0.013 0.975 0.010 -R5A CCF CCE single 1.526 0.020 1.526 0.020 -R5A CCF NCA single 1.478 0.020 1.478 0.020 -R5A HCF CCF single 1.089 0.010 0.989 0.005 -R5A CCE CCD single 1.546 0.020 1.546 0.020 -R5A HBH CCE single 1.089 0.010 0.989 0.005 -R5A HCE1 CCE single 1.089 0.010 0.989 0.005 -R5A CCD CCC single 1.529 0.020 1.529 0.020 -R5A HBI CCD single 1.089 0.010 0.989 0.005 -R5A HCD1 CCD single 1.089 0.010 0.989 0.005 -R5A CCC CCB single 1.539 0.020 1.539 0.020 -R5A HBJ CCC single 1.089 0.010 0.989 0.005 -R5A HCC1 CCC single 1.089 0.010 0.989 0.005 -R5A CCB NCA single 1.450 0.020 1.450 0.020 -R5A HBK CCB single 1.089 0.010 0.989 0.005 -R5A HCB1 CCB single 1.089 0.010 0.989 0.005 -R5A NBL CBK single 1.451 0.020 1.451 0.020 -R5A NBL CBG single 1.486 0.020 1.486 0.020 -R5A CBK CBJ single 1.538 0.020 1.538 0.020 -R5A HCB CBK single 1.089 0.010 0.989 0.005 -R5A HBK1 CBK single 1.089 0.010 0.989 0.005 -R5A CBJ CBI single 1.529 0.020 1.529 0.020 -R5A HCC CBJ single 1.089 0.010 0.989 0.005 -R5A HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R5A CBI CBH single 1.544 0.020 1.544 0.020 -R5A HCD CBI single 1.089 0.010 0.989 0.005 -R5A HBI1 CBI single 1.089 0.010 0.989 0.005 -R5A CBH CBG single 1.523 0.020 1.523 0.020 -R5A CBG CBF single 1.489 0.020 1.489 0.020 -R5A HBG CBG single 1.089 0.010 0.989 0.005 -R5A HCE CBH single 1.089 0.010 0.989 0.005 -R5A HBH1 CBH single 1.089 0.010 0.989 0.005 -R5A CBF CBE single 1.503 0.020 1.503 0.020 -R5A CBF NBA single 1.493 0.020 1.493 0.020 -R5A HBF CBF single 1.089 0.010 0.989 0.005 -R5A CBE CBD single 1.321 0.020 1.321 0.020 -R5A HCH CBE single 1.089 0.010 0.989 0.005 -R5A CBD CBC single 1.501 0.020 1.501 0.020 -R5A HCI CBD single 1.089 0.010 0.989 0.005 -R5A CBC CBB single 1.526 0.020 1.526 0.020 -R5A HCJ CBC single 1.089 0.010 0.989 0.005 -R5A HBC1 CBC single 1.089 0.010 0.989 0.005 -R5A CBB NBA single 1.457 0.020 1.457 0.020 -R5A HCK CBB single 1.089 0.010 0.989 0.005 -R5A HBB1 CBB single 1.089 0.010 0.989 0.005 -R5A HBE0 CBE single 1.089 0.010 0.989 0.005 -R5A HBD0 CBD single 1.089 0.010 0.989 0.005 +R5A NAD RU SING n 2.07 0.06 2.07 0.06 +R5A NAA RU SING n 2.07 0.06 2.07 0.06 +R5A RU NCL SING n 2.07 0.06 2.07 0.06 +R5A RU NCA SING n 2.07 0.06 2.07 0.06 +R5A RU NBL SING n 2.07 0.06 2.07 0.06 +R5A RU NBA SING n 2.07 0.06 2.07 0.06 +R5A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R5A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R5A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R5A CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R5A CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R5A CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R5A CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R5A CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R5A CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R5A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R5A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R5A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R5A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R5A CL2 CL1 SINGLE n 1.524 0.0119 1.524 0.0119 +R5A CL1 CL0 SINGLE n 1.527 0.0100 1.527 0.0100 +R5A CL0 CAG SINGLE n 1.510 0.0100 1.510 0.0100 +R5A CAK CAJ SINGLE y 1.430 0.0157 1.430 0.0157 +R5A CAK CAB SINGLE y 1.411 0.0106 1.411 0.0106 +R5A CAK CA0 DOUBLE y 1.402 0.0145 1.402 0.0145 +R5A CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 +R5A CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 +R5A CAB NAA SINGLE y 1.358 0.0123 1.358 0.0123 +R5A CAC CAH SINGLE y 1.413 0.0100 1.413 0.0100 +R5A CAC NAD SINGLE y 1.357 0.0117 1.357 0.0117 +R5A CAH CAI SINGLE y 1.434 0.0100 1.434 0.0100 +R5A CAH CAG DOUBLE y 1.437 0.0102 1.437 0.0102 +R5A CAG CAF SINGLE y 1.372 0.0129 1.372 0.0129 +R5A CA0 CAM SINGLE y 1.357 0.0130 1.357 0.0130 +R5A CAF CAE DOUBLE y 1.403 0.0100 1.403 0.0100 +R5A CAE NAD SINGLE y 1.325 0.0103 1.325 0.0103 +R5A NAA CAN SINGLE y 1.325 0.0104 1.325 0.0104 +R5A CAN CAM DOUBLE y 1.402 0.0103 1.402 0.0103 +R5A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R5A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R5A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R5A CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R5A CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R5A CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R5A CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R5A CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R5A CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R5A CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R5A CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R5A CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R5A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R5A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R5A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R5A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R5A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R5A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R5A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R5A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R5A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R5A CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R5A CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R5A CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R5A CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R5A CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R5A CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R5A CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R5A CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R5A CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R5A CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R5A CL4 HL51 SINGLE n 1.092 0.0100 0.983 0.0200 +R5A CL4 HL52 SINGLE n 1.092 0.0100 0.983 0.0200 +R5A CL3 HL41 SINGLE n 1.092 0.0100 0.982 0.0161 +R5A CL3 HL42 SINGLE n 1.092 0.0100 0.982 0.0161 +R5A CL2 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R5A CL2 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R5A CL1 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R5A CL1 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R5A CL0 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 +R5A CL0 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 +R5A CAJ HAI SINGLE n 1.085 0.0150 0.942 0.0181 +R5A CAI HAJ SINGLE n 1.085 0.0150 0.937 0.0105 +R5A CA0 HAG SINGLE n 1.085 0.0150 0.941 0.0175 +R5A CAF HAM SINGLE n 1.085 0.0150 0.943 0.0169 +R5A CAE HAN SINGLE n 1.085 0.0150 0.948 0.0194 +R5A CAN HAE SINGLE n 1.085 0.0150 0.942 0.0200 +R5A CAM HAF SINGLE n 1.085 0.0150 0.941 0.0183 +R5A CCK HBB SINGLE n 1.092 0.0100 0.977 0.0200 +R5A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R5A CCJ HBC SINGLE n 1.092 0.0100 0.977 0.0200 +R5A CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R5A CCI HBD SINGLE n 1.085 0.0150 0.947 0.0200 +R5A CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R5A CCH HBE SINGLE n 1.085 0.0150 0.948 0.0129 +R5A CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R5A CCE HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CCD HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CCC HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CCB HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CBK HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CBJ HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CBI HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R5A CBH HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R5A CBE HCH SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5A CBD HCI SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5A CBC HCJ SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5A CBB HCK SINGLE n 1.092 0.0100 0.957 0.0111 +R5A CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -410,253 +532,241 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R5A HM13 CM1 HM12 109.480 3.000 -R5A HM13 CM1 HM11 109.438 3.000 -R5A HM12 CM1 HM11 109.522 3.000 -R5A HM13 CM1 NNG 109.425 3.000 -R5A HM12 CM1 NNG 109.509 3.000 -R5A HM11 CM1 NNG 109.453 3.000 -R5A CM1 NNG CM2 120.015 3.000 -R5A CM1 NNG CNE 119.977 3.000 -R5A CM2 NNG CNE 120.008 3.000 -R5A NNG CM2 HM21 109.504 3.000 -R5A NNG CM2 HM22 109.492 3.000 -R5A NNG CM2 HM23 109.476 3.000 -R5A HM21 CM2 HM22 109.467 3.000 -R5A HM21 CM2 HM23 109.453 3.000 -R5A HM22 CM2 HM23 109.435 3.000 -R5A NNG CNE CND 120.044 3.000 -R5A NNG CNE CNF 120.082 3.000 -R5A CND CNE CNF 119.873 3.000 -R5A CNE CND HND 119.972 3.000 -R5A CNE CND CNC 120.066 3.000 -R5A HND CND CNC 119.962 3.000 -R5A CND CNC HNC 119.998 3.000 -R5A CND CNC CNB 120.106 3.000 -R5A HNC CNC CNB 119.896 3.000 -R5A CNC CNB HNB 119.937 3.000 -R5A CNC CNB CNA 120.093 3.000 -R5A HNB CNB CNA 119.971 3.000 -R5A CNB CNA CNF 119.953 3.000 -R5A CNB CNA OL5 120.022 3.000 -R5A CNF CNA OL5 120.025 3.000 -R5A CNA CNF HNF 120.040 3.000 -R5A CNA CNF CNE 119.907 3.000 -R5A HNF CNF CNE 120.052 3.000 -R5A CNA OL5 CL4 106.790 3.000 -R5A OL5 CL4 HL51 109.495 3.000 -R5A OL5 CL4 HL52 109.497 3.000 -R5A OL5 CL4 CL3 109.495 3.000 -R5A HL51 CL4 HL52 109.465 3.000 -R5A HL51 CL4 CL3 109.436 3.000 -R5A HL52 CL4 CL3 109.440 3.000 -R5A CL4 CL3 HL41 109.436 3.000 -R5A CL4 CL3 HL42 109.504 3.000 -R5A CL4 CL3 CL2 109.500 3.000 -R5A HL41 CL3 HL42 109.402 3.000 -R5A HL41 CL3 CL2 109.470 3.000 -R5A HL42 CL3 CL2 109.515 3.000 -R5A CL3 CL2 HL31 109.470 3.000 -R5A CL3 CL2 HL32 109.553 3.000 -R5A CL3 CL2 CL1 109.500 3.000 -R5A HL31 CL2 HL32 109.414 3.000 -R5A HL31 CL2 CL1 109.436 3.000 -R5A HL32 CL2 CL1 109.455 3.000 -R5A CL2 CL1 HL21 109.436 3.000 -R5A CL2 CL1 HL22 109.504 3.000 -R5A CL2 CL1 CL0 109.492 3.000 -R5A HL21 CL1 HL22 109.402 3.000 -R5A HL21 CL1 CL0 109.518 3.000 -R5A HL22 CL1 CL0 109.474 3.000 -R5A CL1 CL0 HL11 109.499 3.000 -R5A CL1 CL0 HL12 109.476 3.000 -R5A CL1 CL0 CAG 109.446 3.000 -R5A HL11 CL0 HL12 109.483 3.000 -R5A HL11 CL0 CAG 109.489 3.000 -R5A HL12 CL0 CAG 109.433 3.000 -R5A CL0 CAG CAH 120.953 3.000 -R5A CL0 CAG CAF 119.369 3.000 -R5A CAH CAG CAF 119.679 3.000 -R5A CAG CAH CAI 122.707 3.000 -R5A CAG CAH CAC 118.027 3.000 -R5A CAI CAH CAC 119.266 3.000 -R5A CAH CAI HAJ 121.028 3.000 -R5A CAH CAI CAJ 120.032 3.000 -R5A HAJ CAI CAJ 118.940 3.000 -R5A CAI CAJ HAI 119.925 3.000 -R5A CAI CAJ CAK 120.004 3.000 -R5A HAI CAJ CAK 120.070 3.000 -R5A CAG CAF HAM 119.109 3.000 -R5A CAG CAF CAE 121.773 3.000 -R5A HAM CAF CAE 119.118 3.000 -R5A CAF CAE HAN 119.279 3.000 -R5A CAF CAE NAD 121.224 3.000 -R5A HAN CAE NAD 119.497 3.000 -R5A CAE NAD CAC 119.861 3.000 -R5A CAE NAD RU 131.792 3.000 -R5A CAC NAD RU 108.347 3.000 -R5A NAD CAC CAB 119.696 3.000 -R5A NAD CAC CAH 119.434 3.000 -R5A CAB CAC CAH 120.870 3.000 -R5A NAD RU NAA 83.756 3.000 -R5A NAD RU NBA 91.366 3.000 -R5A NAD RU NCA 91.957 3.000 -R5A NAD RU NCL 89.502 3.000 -R5A NAD RU NBL 168.498 3.000 -R5A NAA RU NBA 94.719 3.000 -R5A NAA RU NCA 96.130 3.000 -R5A NBA RU NCA 168.937 3.000 -R5A NCL RU NBL 91.810 3.000 -R5A NAA RU NCL 170.133 3.000 -R5A NBA RU NCL 92.630 3.000 -R5A NCA RU NCL 76.854 3.000 -R5A NAA RU NBL 96.232 3.000 -R5A NBA RU NBL 77.161 3.000 -R5A NCA RU NBL 99.470 3.000 -R5A RU NAA CAB 108.107 3.000 -R5A RU NAA CAN 133.424 3.000 -R5A CAB NAA CAN 118.470 3.000 -R5A NAA CAB CAK 119.857 3.000 -R5A NAA CAB CAC 120.091 3.000 -R5A CAK CAB CAC 120.052 3.000 -R5A NAA CAN HAE 120.879 3.000 -R5A NAA CAN CAM 122.272 3.000 -R5A HAE CAN CAM 116.849 3.000 -R5A CAN CAM HAF 118.870 3.000 -R5A CAN CAM CA0 121.675 3.000 -R5A HAF CAM CA0 119.456 3.000 -R5A CAM CA0 HAG 120.453 3.000 -R5A CAM CA0 CAK 119.111 3.000 -R5A HAG CA0 CAK 120.436 3.000 -R5A CA0 CAK CAJ 121.612 3.000 -R5A CA0 CAK CAB 118.614 3.000 -R5A CAJ CAK CAB 119.774 3.000 -R5A RU NBA CBB 109.451 3.000 -R5A RU NBA CBF 105.029 3.000 -R5A CBB NBA CBF 104.066 3.000 -R5A NBA CBB HCK 109.201 3.000 -R5A NBA CBB HBB1 109.540 3.000 -R5A NBA CBB CBC 111.314 3.000 -R5A HCK CBB HBB1 109.157 3.000 -R5A HCK CBB CBC 108.518 3.000 -R5A HBB1 CBB CBC 109.076 3.000 -R5A CBB CBC HCJ 108.410 3.000 -R5A CBB CBC HBC1 108.560 3.000 -R5A CBB CBC CBD 114.693 3.000 -R5A HCJ CBC HBC1 107.965 3.000 -R5A HCJ CBC CBD 108.409 3.000 -R5A HBC1 CBC CBD 108.614 3.000 -R5A CBC CBD HCI 119.168 3.000 -R5A CBC CBD HBD0 109.470 3.000 -R5A CBC CBD CBE 120.970 3.000 -R5A HCI CBD HBD0 107.900 3.000 -R5A HCI CBD CBE 119.862 3.000 -R5A HBD0 CBD CBE 109.470 3.000 -R5A CBD CBE HBE0 109.470 3.000 -R5A CBD CBE HCH 123.302 3.000 -R5A CBD CBE CBF 114.141 3.000 -R5A HBE0 CBE HCH 107.900 3.000 -R5A HBE0 CBE CBF 109.470 3.000 -R5A HCH CBE CBF 122.557 3.000 -R5A NBA CBF HBF 108.113 3.000 -R5A NBA CBF CBG 111.571 3.000 -R5A NBA CBF CBE 104.417 3.000 -R5A HBF CBF CBG 107.285 3.000 -R5A HBF CBF CBE 107.673 3.000 -R5A CBG CBF CBE 117.427 3.000 -R5A CBF CBG HBG 105.105 3.000 -R5A CBF CBG CBH 118.021 3.000 -R5A CBF CBG NBL 113.908 3.000 -R5A HBG CBG CBH 104.427 3.000 -R5A HBG CBG NBL 106.480 3.000 -R5A CBH CBG NBL 107.834 3.000 -R5A CBG CBH HCE 109.744 3.000 -R5A CBG CBH HBH1 109.647 3.000 -R5A CBG CBH CBI 104.759 3.000 -R5A HCE CBH HBH1 112.001 3.000 -R5A HCE CBH CBI 110.136 3.000 -R5A HBH1 CBH CBI 110.305 3.000 -R5A CBH CBI HCD 109.434 3.000 -R5A CBH CBI HBI1 109.443 3.000 -R5A CBH CBI CBJ 109.151 3.000 -R5A HCD CBI HBI1 109.551 3.000 -R5A HCD CBI CBJ 109.700 3.000 -R5A HBI1 CBI CBJ 109.547 3.000 -R5A CBI CBJ HCC 109.030 3.000 -R5A CBI CBJ HBJ1 109.231 3.000 -R5A CBI CBJ CBK 112.341 3.000 -R5A HCC CBJ HBJ1 108.574 3.000 -R5A HCC CBJ CBK 108.689 3.000 -R5A HBJ1 CBJ CBK 108.904 3.000 -R5A CBJ CBK HBK1 106.650 3.000 -R5A CBJ CBK HCB 109.285 3.000 -R5A CBJ CBK NBL 109.503 3.000 -R5A HBK1 CBK HCB 108.575 3.000 -R5A HBK1 CBK NBL 110.799 3.000 -R5A HCB CBK NBL 111.878 3.000 -R5A CBG NBL RU 105.302 3.000 -R5A CBG NBL CBK 104.358 3.000 -R5A RU NBL CBK 112.242 3.000 -R5A RU NCA CCB 112.315 3.000 -R5A RU NCA CCF 106.757 3.000 -R5A CCB NCA CCF 105.963 3.000 -R5A NCA CCB HBK 109.971 3.000 -R5A NCA CCB HCB1 111.914 3.000 -R5A NCA CCB CCC 108.098 3.000 -R5A HBK CCB HCB1 109.031 3.000 -R5A HBK CCB CCC 108.750 3.000 -R5A HCB1 CCB CCC 109.017 3.000 -R5A CCB CCC HBJ 108.719 3.000 -R5A CCB CCC HCC1 108.744 3.000 -R5A CCB CCC CCD 112.301 3.000 -R5A HBJ CCC HCC1 108.739 3.000 -R5A HBJ CCC CCD 109.137 3.000 -R5A HCC1 CCC CCD 109.137 3.000 -R5A CCC CCD HBI 109.425 3.000 -R5A CCC CCD HCD1 109.556 3.000 -R5A CCC CCD CCE 110.151 3.000 -R5A HBI CCD HCD1 109.332 3.000 -R5A HBI CCD CCE 109.185 3.000 -R5A HCD1 CCD CCE 109.174 3.000 -R5A CCD CCE HCE1 110.379 3.000 -R5A CCD CCE HBH 110.221 3.000 -R5A CCD CCE CCF 104.167 3.000 -R5A HCE1 CCE HBH 112.389 3.000 -R5A HCE1 CCE CCF 109.857 3.000 -R5A HBH CCE CCF 109.508 3.000 -R5A NCA CCF HCF 108.156 3.000 -R5A NCA CCF CCG 113.569 3.000 -R5A NCA CCF CCE 106.773 3.000 -R5A HCF CCF CCG 104.947 3.000 -R5A HCF CCF CCE 102.944 3.000 -R5A CCG CCF CCE 119.447 3.000 -R5A CCF CCG HCG 105.859 3.000 -R5A CCF CCG NCL 111.491 3.000 -R5A CCF CCG CCH 117.986 3.000 -R5A HCG CCG NCL 106.480 3.000 -R5A HCG CCG CCH 106.026 3.000 -R5A NCL CCG CCH 108.253 3.000 -R5A CCG NCL RU 104.528 3.000 -R5A CCG NCL CCK 104.705 3.000 -R5A RU NCL CCK 108.928 3.000 -R5A CCG CCH HBE 109.540 3.000 -R5A CCG CCH CCI 106.012 3.000 -R5A HBE CCH CCI 110.081 3.000 -R5A CCH CCI HBD 109.427 3.000 -R5A CCH CCI CCJ 109.167 3.000 -R5A HBD CCI CCJ 109.322 3.000 -R5A CCI CCJ HBC 109.213 3.000 -R5A CCI CCJ HCJ1 109.148 3.000 -R5A CCI CCJ CCK 110.974 3.000 -R5A HBC CCJ HCJ1 109.129 3.000 -R5A HBC CCJ CCK 109.169 3.000 -R5A HCJ1 CCJ CCK 109.181 3.000 -R5A CCJ CCK HCK1 109.475 3.000 -R5A CCJ CCK HBB 109.361 3.000 -R5A CCJ CCK NCL 108.505 3.000 -R5A HCK1 CCK HBB 109.690 3.000 -R5A HCK1 CCK NCL 109.970 3.000 -R5A HBB CCK NCL 109.819 3.000 +R5A NNG CM2 HM23 109.603 1.50 +R5A NNG CM2 HM22 109.603 1.50 +R5A NNG CM2 HM21 109.603 1.50 +R5A HM23 CM2 HM22 109.349 2.63 +R5A HM23 CM2 HM21 109.349 2.63 +R5A HM22 CM2 HM21 109.349 2.63 +R5A CM2 NNG CM1 117.772 3.00 +R5A CM2 NNG CNE 121.114 1.50 +R5A CM1 NNG CNE 121.114 1.50 +R5A NNG CM1 HM13 109.603 1.50 +R5A NNG CM1 HM12 109.603 1.50 +R5A NNG CM1 HM11 109.603 1.50 +R5A HM13 CM1 HM12 109.349 2.63 +R5A HM13 CM1 HM11 109.349 2.63 +R5A HM12 CM1 HM11 109.349 2.63 +R5A NNG CNE CNF 120.863 1.50 +R5A NNG CNE CND 121.345 1.50 +R5A CNF CNE CND 117.792 1.50 +R5A CNE CNF CNA 120.025 1.50 +R5A CNE CNF HNF 119.499 1.50 +R5A CNA CNF HNF 120.476 1.50 +R5A CNF CNA CNB 120.701 1.50 +R5A CNF CNA OL5 118.898 3.00 +R5A CNB CNA OL5 120.402 3.00 +R5A CNA CNB CNC 119.561 1.50 +R5A CNA CNB HNB 120.159 1.50 +R5A CNC CNB HNB 120.280 1.50 +R5A CNB CNC CND 121.431 1.50 +R5A CNB CNC HNC 119.241 1.50 +R5A CND CNC HNC 119.328 1.50 +R5A CNE CND CNC 120.490 1.50 +R5A CNE CND HND 119.529 1.50 +R5A CNC CND HND 119.981 1.50 +R5A CNA OL5 CL4 118.039 1.50 +R5A OL5 CL4 CL3 108.096 3.00 +R5A OL5 CL4 HL51 109.949 1.50 +R5A OL5 CL4 HL52 109.949 1.50 +R5A CL3 CL4 HL51 110.112 1.50 +R5A CL3 CL4 HL52 110.112 1.50 +R5A HL51 CL4 HL52 108.429 1.50 +R5A CL4 CL3 CL2 113.160 3.00 +R5A CL4 CL3 HL41 108.920 1.50 +R5A CL4 CL3 HL42 108.920 1.50 +R5A CL2 CL3 HL41 108.918 1.50 +R5A CL2 CL3 HL42 108.918 1.50 +R5A HL41 CL3 HL42 107.780 1.50 +R5A CL3 CL2 CL1 114.412 3.00 +R5A CL3 CL2 HL31 108.850 1.50 +R5A CL3 CL2 HL32 108.850 1.50 +R5A CL1 CL2 HL31 108.566 1.50 +R5A CL1 CL2 HL32 108.566 1.50 +R5A HL31 CL2 HL32 107.566 1.82 +R5A CL2 CL1 CL0 113.614 2.15 +R5A CL2 CL1 HL21 108.817 1.50 +R5A CL2 CL1 HL22 108.817 1.50 +R5A CL0 CL1 HL21 109.132 1.50 +R5A CL0 CL1 HL22 109.132 1.50 +R5A HL21 CL1 HL22 107.589 2.31 +R5A CL1 CL0 CAG 115.409 3.00 +R5A CL1 CL0 HL11 108.607 2.79 +R5A CL1 CL0 HL12 108.607 2.79 +R5A CAG CL0 HL11 108.183 3.00 +R5A CAG CL0 HL12 108.183 3.00 +R5A HL11 CL0 HL12 107.721 3.00 +R5A CAJ CAK CAB 119.706 1.50 +R5A CAJ CAK CA0 122.906 1.50 +R5A CAB CAK CA0 117.387 1.50 +R5A CAK CAJ CAI 121.208 1.50 +R5A CAK CAJ HAI 119.178 1.50 +R5A CAI CAJ HAI 119.614 1.50 +R5A CAK CAB CAC 119.209 1.50 +R5A CAK CAB NAA 122.294 1.50 +R5A CAC CAB NAA 118.497 1.50 +R5A CAB CAC CAH 118.949 1.50 +R5A CAB CAC NAD 119.108 1.50 +R5A CAH CAC NAD 121.943 1.50 +R5A CAC CAH CAI 119.521 1.50 +R5A CAC CAH CAG 118.730 1.93 +R5A CAI CAH CAG 121.748 1.50 +R5A CAJ CAI CAH 121.406 1.50 +R5A CAJ CAI HAJ 119.527 1.50 +R5A CAH CAI HAJ 119.067 1.50 +R5A CL0 CAG CAH 120.799 2.21 +R5A CL0 CAG CAF 120.540 3.00 +R5A CAH CAG CAF 118.661 1.50 +R5A CAK CA0 CAM 119.906 1.50 +R5A CAK CA0 HAG 119.879 1.50 +R5A CAM CA0 HAG 120.215 1.50 +R5A CAG CAF CAE 119.498 1.50 +R5A CAG CAF HAM 119.803 1.50 +R5A CAE CAF HAM 120.699 1.50 +R5A CAF CAE NAD 124.049 1.50 +R5A CAF CAE HAN 118.133 1.50 +R5A NAD CAE HAN 117.817 1.50 +R5A CAC NAD CAE 117.118 1.50 +R5A CAB NAA CAN 117.541 1.50 +R5A NAA CAN CAM 124.025 1.50 +R5A NAA CAN HAE 117.783 1.50 +R5A CAM CAN HAE 118.192 1.50 +R5A CA0 CAM CAN 118.847 1.50 +R5A CA0 CAM HAF 120.684 1.50 +R5A CAN CAM HAF 120.469 1.50 +R5A CCK NCL CCG 111.133 2.52 +R5A NCL CCK CCJ 109.396 1.50 +R5A NCL CCK HBB 108.644 3.00 +R5A NCL CCK HCK1 108.644 3.00 +R5A CCJ CCK HBB 109.822 1.50 +R5A CCJ CCK HCK1 109.822 1.50 +R5A HBB CCK HCK1 108.110 1.50 +R5A CCK CCJ CCI 110.905 3.00 +R5A CCK CCJ HBC 109.796 1.50 +R5A CCK CCJ HCJ1 109.796 1.50 +R5A CCI CCJ HBC 109.138 2.11 +R5A CCI CCJ HCJ1 109.138 2.11 +R5A HBC CCJ HCJ1 107.785 1.50 +R5A CCJ CCI CCH 122.775 3.00 +R5A CCJ CCI HBD 118.914 1.50 +R5A CCH CCI HBD 118.311 3.00 +R5A NCL CCG CCH 113.561 3.00 +R5A NCL CCG CCF 109.378 3.00 +R5A NCL CCG HCG 108.335 2.43 +R5A CCH CCG CCF 111.831 3.00 +R5A CCH CCG HCG 108.545 2.95 +R5A CCF CCG HCG 108.654 1.87 +R5A CCI CCH CCG 122.933 2.58 +R5A CCI CCH HBE 118.761 3.00 +R5A CCG CCH HBE 118.306 2.82 +R5A CCG CCF CCE 112.583 3.00 +R5A CCG CCF NCA 109.378 3.00 +R5A CCG CCF HCF 109.196 1.50 +R5A CCE CCF NCA 111.943 3.00 +R5A CCE CCF HCF 108.939 1.69 +R5A NCA CCF HCF 108.335 2.43 +R5A CCF CCE CCD 111.291 3.00 +R5A CCF CCE HBH 109.153 1.50 +R5A CCF CCE HCE1 109.153 1.50 +R5A CCD CCE HBH 109.626 1.50 +R5A CCD CCE HCE1 109.626 1.50 +R5A HBH CCE HCE1 108.240 1.50 +R5A CCE CCD CCC 111.225 1.74 +R5A CCE CCD HBI 109.323 1.50 +R5A CCE CCD HCD1 109.323 1.50 +R5A CCC CCD HBI 109.593 1.50 +R5A CCC CCD HCD1 109.593 1.50 +R5A HBI CCD HCD1 108.037 1.50 +R5A CCD CCC CCB 110.773 2.04 +R5A CCD CCC HBJ 109.441 1.50 +R5A CCD CCC HCC1 109.441 1.50 +R5A CCB CCC HBJ 108.527 1.50 +R5A CCB CCC HCC1 108.527 1.50 +R5A HBJ CCC HCC1 107.996 1.76 +R5A CCC CCB NCA 111.177 1.81 +R5A CCC CCB HBK 109.642 1.50 +R5A CCC CCB HCB1 109.642 1.50 +R5A NCA CCB HBK 108.644 3.00 +R5A NCA CCB HCB1 108.644 3.00 +R5A HBK CCB HCB1 108.110 1.50 +R5A CCF NCA CCB 111.133 2.52 +R5A CBK NBL CBG 111.133 2.52 +R5A NBL CBK CBJ 111.177 1.81 +R5A NBL CBK HCB 108.644 3.00 +R5A NBL CBK HBK1 108.644 3.00 +R5A CBJ CBK HCB 109.642 1.50 +R5A CBJ CBK HBK1 109.642 1.50 +R5A HCB CBK HBK1 108.110 1.50 +R5A CBK CBJ CBI 110.773 2.04 +R5A CBK CBJ HCC 108.527 1.50 +R5A CBK CBJ HBJ1 108.527 1.50 +R5A CBI CBJ HCC 109.441 1.50 +R5A CBI CBJ HBJ1 109.441 1.50 +R5A HCC CBJ HBJ1 107.996 1.76 +R5A CBJ CBI CBH 111.225 1.74 +R5A CBJ CBI HCD 109.593 1.50 +R5A CBJ CBI HBI1 109.593 1.50 +R5A CBH CBI HCD 109.323 1.50 +R5A CBH CBI HBI1 109.323 1.50 +R5A HCD CBI HBI1 108.037 1.50 +R5A NBL CBG CBH 111.943 3.00 +R5A NBL CBG CBF 109.378 3.00 +R5A NBL CBG HBG 108.335 2.43 +R5A CBH CBG CBF 112.583 3.00 +R5A CBH CBG HBG 108.939 1.69 +R5A CBF CBG HBG 109.106 1.60 +R5A CBI CBH CBG 111.291 3.00 +R5A CBI CBH HCE 109.626 1.50 +R5A CBI CBH HBH1 109.626 1.50 +R5A CBG CBH HCE 109.153 1.50 +R5A CBG CBH HBH1 109.153 1.50 +R5A HCE CBH HBH1 108.240 1.50 +R5A CBG CBF CBE 112.583 3.00 +R5A CBG CBF NBA 109.378 3.00 +R5A CBG CBF HBF 109.106 1.60 +R5A CBE CBF NBA 111.943 3.00 +R5A CBE CBF HBF 108.939 1.69 +R5A NBA CBF HBF 108.335 2.43 +R5A CBF CBE CBD 111.291 3.00 +R5A CBF CBE HCH 109.153 1.50 +R5A CBF CBE HBE1 109.153 1.50 +R5A CBD CBE HCH 109.626 1.50 +R5A CBD CBE HBE1 109.626 1.50 +R5A HCH CBE HBE1 108.240 1.50 +R5A CBE CBD CBC 111.225 1.74 +R5A CBE CBD HCI 109.323 1.50 +R5A CBE CBD HBD1 109.323 1.50 +R5A CBC CBD HCI 109.593 1.50 +R5A CBC CBD HBD1 109.593 1.50 +R5A HCI CBD HBD1 108.037 1.50 +R5A CBD CBC CBB 110.773 2.04 +R5A CBD CBC HCJ 109.441 1.50 +R5A CBD CBC HBC1 109.441 1.50 +R5A CBB CBC HCJ 108.527 1.50 +R5A CBB CBC HBC1 108.527 1.50 +R5A HCJ CBC HBC1 107.996 1.76 +R5A CBC CBB NBA 111.177 1.81 +R5A CBC CBB HCK 109.642 1.50 +R5A CBC CBB HBB1 109.642 1.50 +R5A NBA CBB HCK 108.644 3.00 +R5A NBA CBB HBB1 108.644 3.00 +R5A HCK CBB HBB1 108.110 1.50 +R5A CBF NBA CBB 111.133 2.52 +R5A NAD RU NAA 90.003 2.689 +R5A NAD RU NCL 180.0 3.121 +R5A NAD RU NBL 90.003 2.689 +R5A NAD RU NBA 90.003 2.689 +R5A NAD RU NCA 90.003 2.689 +R5A NAA RU NCL 90.003 2.689 +R5A NAA RU NBL 180.0 3.121 +R5A NAA RU NBA 90.003 2.689 +R5A NAA RU NCA 90.003 2.689 +R5A NCL RU NBL 90.003 2.689 +R5A NCL RU NBA 90.003 2.689 +R5A NCL RU NCA 90.003 2.689 +R5A NBL RU NBA 90.003 2.689 +R5A NBL RU NCA 90.003 2.689 +R5A NBA RU NCA 180.0 3.121 loop_ _chem_comp_tor.comp_id @@ -668,70 +778,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R5A var_1 HM11 CM1 NNG CNE 179.972 20.000 3 -R5A var_2 CM1 NNG CM2 HM23 -29.946 20.000 3 -R5A var_3 CM1 NNG CNE CND 179.980 20.000 3 -R5A CONST_1 NNG CNE CNF CNA 179.768 0.000 0 -R5A CONST_2 NNG CNE CND CNC 180.000 0.000 0 -R5A CONST_3 CNE CND CNC CNB -0.028 0.000 0 -R5A CONST_4 CND CNC CNB CNA -0.059 0.000 0 -R5A CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R5A CONST_6 CNB CNA CNF CNE 0.502 0.000 0 -R5A var_4 CNB CNA OL5 CL4 0.059 20.000 3 -R5A var_5 CNA OL5 CL4 CL3 179.972 20.000 3 -R5A var_6 OL5 CL4 CL3 CL2 -179.972 20.000 3 -R5A var_7 CL4 CL3 CL2 CL1 179.972 20.000 3 -R5A var_8 CL3 CL2 CL1 CL0 179.956 20.000 3 -R5A var_9 CL2 CL1 CL0 CAG 179.966 20.000 3 -R5A var_10 CL1 CL0 CAG CAF -84.932 20.000 2 -R5A CONST_7 CL0 CAG CAH CAI -0.245 0.000 0 -R5A CONST_8 CAG CAH CAI CAJ -179.795 0.000 0 -R5A CONST_9 CAH CAI CAJ CAK -0.056 0.000 0 -R5A CONST_10 CL0 CAG CAF CAE -179.434 0.000 0 -R5A CONST_11 CAG CAF CAE NAD -0.226 0.000 0 -R5A CONST_12 CAF CAE NAD RU 179.682 0.000 0 -R5A CONST_13 CAE NAD CAC CAB -179.543 0.000 0 -R5A CONST_14 NAD CAC CAH CAG -0.229 0.000 0 -R5A var_11 CAE NAD RU NCA 83.530 20.000 3 -R5A var_12 NAD RU NCL CCG 136.680 20.000 3 -R5A var_13 NAD RU NBL CBG -38.069 20.000 3 -R5A CONST_15 NAD RU NAA CAN -179.438 0.000 0 -R5A CONST_16 RU NAA CAB CAK 179.577 0.000 0 -R5A CONST_17 NAA CAB CAC NAD -0.028 0.000 0 -R5A CONST_18 RU NAA CAN CAM -179.799 0.000 0 -R5A CONST_19 NAA CAN CAM CA0 0.034 0.000 0 -R5A CONST_20 CAN CAM CA0 CAK -0.148 0.000 0 -R5A CONST_21 CAM CA0 CAK CAJ 179.956 0.000 0 -R5A CONST_22 CA0 CAK CAJ CAI 179.733 0.000 0 -R5A CONST_23 CA0 CAK CAB NAA 0.386 0.000 0 -R5A var_14 NAD RU NBA CBF -135.038 20.000 3 -R5A var_15 RU NBA CBB CBC -165.968 20.000 3 -R5A var_16 NBA CBB CBC CBD 4.890 20.000 3 -R5A var_17 CBB CBC CBD CBE 24.929 20.000 3 -R5A var_18 CBC CBD CBE CBF 0.056 20.000 3 -R5A var_19 RU NBA CBF CBG -37.688 20.000 3 -R5A var_20 NBA CBF CBE CBD -51.543 20.000 3 -R5A var_21 NBA CBF CBG NBL 3.111 20.000 3 -R5A var_22 CBF CBG CBH CBI -158.439 20.000 3 -R5A var_23 CBG CBH CBI CBJ -56.818 20.000 3 -R5A var_24 CBH CBI CBJ CBK 50.926 20.000 3 -R5A var_25 CBI CBJ CBK NBL -55.569 20.000 3 -R5A var_26 CBF CBG NBL RU 33.155 20.000 3 -R5A var_27 CBG NBL CBK CBJ 64.937 20.000 3 -R5A var_28 NAD RU NCA CCF -129.839 20.000 3 -R5A var_29 RU NCA CCB CCC -178.007 20.000 3 -R5A var_30 NCA CCB CCC CCD -54.505 20.000 3 -R5A var_31 CCB CCC CCD CCE 50.826 20.000 3 -R5A var_32 CCC CCD CCE CCF -56.788 20.000 3 -R5A var_33 RU NCA CCF CCG 29.500 20.000 3 -R5A var_34 NCA CCF CCE CCD 70.097 20.000 3 -R5A var_35 NCA CCF CCG CCH 133.999 20.000 3 -R5A var_36 CCF CCG NCL RU -40.652 20.000 3 -R5A var_37 CCG NCL CCK CCJ -66.973 20.000 3 -R5A var_38 CCF CCG CCH CCI 164.550 20.000 3 -R5A var_39 CCG CCH CCI CCJ 56.577 20.000 3 -R5A var_40 CCH CCI CCJ CCK -53.518 20.000 3 -R5A var_41 CCI CCJ CCK NCL 59.343 20.000 3 +R5A sp2_sp3_25 CM1 NNG CM2 HM23 0.000 20.0 6 +R5A sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 +R5A sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 +R5A sp3_sp3_139 CL0 CL1 CL2 CL3 180.000 10.0 3 +R5A sp3_sp3_148 CAG CL0 CL1 CL2 180.000 10.0 3 +R5A sp2_sp3_38 CAH CAG CL0 CL1 -90.000 20.0 6 +R5A const_17 CAI CAJ CAK CAB 0.000 0.0 1 +R5A const_20 HAI CAJ CAK CA0 0.000 0.0 1 +R5A const_sp2_sp2_1 CAC CAB CAK CAJ 0.000 0.0 1 +R5A const_sp2_sp2_4 NAA CAB CAK CA0 0.000 0.0 1 +R5A const_85 CAM CA0 CAK CAB 0.000 0.0 1 +R5A const_88 HAG CA0 CAK CAJ 0.000 0.0 1 +R5A const_21 CAH CAI CAJ CAK 0.000 0.0 1 +R5A const_24 HAJ CAI CAJ HAI 0.000 0.0 1 +R5A const_33 CAK CAB CAC CAH 0.000 0.0 1 +R5A const_36 NAA CAB CAC NAD 0.000 0.0 1 +R5A const_sp2_sp2_5 CAK CAB NAA CAN 0.000 0.0 1 +R5A const_29 CAB CAC CAH CAI 0.000 0.0 1 +R5A const_32 NAD CAC CAH CAG 0.000 0.0 1 +R5A const_89 CAH CAC NAD CAE 0.000 0.0 1 +R5A const_25 CAC CAH CAI CAJ 0.000 0.0 1 +R5A const_28 CAG CAH CAI HAJ 0.000 0.0 1 +R5A const_37 CAF CAG CAH CAC 0.000 0.0 1 +R5A const_40 CL0 CAG CAH CAI 0.000 0.0 1 +R5A sp2_sp3_31 CM2 NNG CM1 HM13 0.000 20.0 6 +R5A sp2_sp2_75 CNF CNE NNG CM2 180.000 5.0 2 +R5A sp2_sp2_78 CND CNE NNG CM1 180.000 5.0 2 +R5A const_41 CAE CAF CAG CAH 0.000 0.0 1 +R5A const_44 HAM CAF CAG CL0 0.000 0.0 1 +R5A const_13 CAK CA0 CAM CAN 0.000 0.0 1 +R5A const_16 HAG CA0 CAM HAF 0.000 0.0 1 +R5A const_45 NAD CAE CAF CAG 0.000 0.0 1 +R5A const_48 HAN CAE CAF HAM 0.000 0.0 1 +R5A const_49 CAF CAE NAD CAC 0.000 0.0 1 +R5A const_sp2_sp2_7 CAM CAN NAA CAB 0.000 0.0 1 +R5A const_sp2_sp2_9 CA0 CAM CAN NAA 0.000 0.0 1 +R5A const_12 HAF CAM CAN HAE 0.000 0.0 1 +R5A sp2_sp3_10 CCG NCL CCK CCJ 0.000 20.0 6 +R5A sp2_sp3_43 CCK NCL CCG CCH 0.000 20.0 6 +R5A sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 +R5A sp2_sp3_13 CCH CCI CCJ CCK 0.000 20.0 6 +R5A sp2_sp2_51 CCG CCH CCI CCJ 0.000 5.0 1 +R5A sp2_sp2_54 HBE CCH CCI HBD 0.000 5.0 1 +R5A sp2_sp3_19 CCI CCH CCG NCL 0.000 20.0 6 +R5A sp3_sp3_157 CCE CCF CCG NCL 180.000 10.0 3 +R5A sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 +R5A sp2_sp3_47 CCB NCA CCF CCG 120.000 20.0 6 +R5A sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 +R5A sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 +R5A sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 +R5A sp2_sp3_7 CCF NCA CCB CCC 0.000 20.0 6 +R5A const_55 CND CNE CNF CNA 0.000 0.0 1 +R5A const_58 NNG CNE CNF HNF 0.000 0.0 1 +R5A const_79 CNC CND CNE CNF 0.000 0.0 1 +R5A const_82 HND CND CNE NNG 0.000 0.0 1 +R5A sp2_sp3_4 CBG NBL CBK CBJ 0.000 20.0 6 +R5A sp2_sp3_49 CBK NBL CBG CBH 0.000 20.0 6 +R5A sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 +R5A sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 +R5A sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 +R5A sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 +R5A sp3_sp3_166 CBE CBF CBG NBL 180.000 10.0 3 +R5A sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 +R5A sp2_sp3_53 CBB NBA CBF CBG 120.000 20.0 6 +R5A sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 +R5A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 +R5A const_59 CNB CNA CNF CNE 0.000 0.0 1 +R5A const_62 OL5 CNA CNF HNF 0.000 0.0 1 +R5A sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 +R5A sp2_sp3_1 CBF NBA CBB CBC 0.000 20.0 6 +R5A const_63 CNF CNA CNB CNC 0.000 0.0 1 +R5A const_66 OL5 CNA CNB HNB 0.000 0.0 1 +R5A sp2_sp2_83 CNF CNA OL5 CL4 180.000 5.0 2 +R5A const_67 CNA CNB CNC CND 0.000 0.0 1 +R5A const_70 HNB CNB CNC HNC 0.000 0.0 1 +R5A const_71 CNB CNC CND CNE 0.000 0.0 1 +R5A const_74 HNC CNC CND HND 0.000 0.0 1 +R5A sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -741,72 +865,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R5A chir_01 NCL RU CCK CCG positiv . . . . . -R5A chir_02 CCG NCL CCH CCF negativ . . . . . -R5A chir_03 CCF CCG CCE NCA negativ . . . . . -R5A chir_04 NCA RU CCF CCB positiv . . . . . -R5A chir_05 NBL RU CBK CBG negativ . . . . . -R5A chir_06 CBG NBL CBH CBF positiv . . . . . -R5A chir_07 CBF CBG CBE NBA positiv . . . . . -R5A chir_08 NBA RU CBF CBB negativ . . . . . -R5A chir_09 RU NAD NBL NCA cross4 NCL NBA NAA . . +R5A chir_1 CCG NCL CCF CCH positive +R5A chir_2 CCF NCA CCG CCE negative +R5A chir_3 CBG NBL CBF CBH positive +R5A chir_4 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R5A plan-1 NNG 0.020 -R5A plan-1 CM2 0.020 -R5A plan-1 CM1 0.020 -R5A plan-1 CNE 0.020 -R5A plan-2 CNE 0.020 -R5A plan-2 NNG 0.020 -R5A plan-2 CNF 0.020 -R5A plan-2 CND 0.020 -R5A plan-2 CNA 0.020 -R5A plan-2 CNB 0.020 -R5A plan-2 CNC 0.020 -R5A plan-2 HNF 0.020 -R5A plan-2 OL5 0.020 -R5A plan-2 HNB 0.020 -R5A plan-2 HNC 0.020 -R5A plan-2 HND 0.020 -R5A plan-3 CAK 0.020 -R5A plan-3 CAJ 0.020 +R5A plan-1 CA0 0.020 +R5A plan-1 CAB 0.020 +R5A plan-1 CAC 0.020 +R5A plan-1 CAG 0.020 +R5A plan-1 CAH 0.020 +R5A plan-1 CAI 0.020 +R5A plan-1 CAJ 0.020 +R5A plan-1 CAK 0.020 +R5A plan-1 HAI 0.020 +R5A plan-1 HAJ 0.020 +R5A plan-1 NAA 0.020 +R5A plan-1 NAD 0.020 +R5A plan-2 CA0 0.020 +R5A plan-2 CAB 0.020 +R5A plan-2 CAC 0.020 +R5A plan-2 CAJ 0.020 +R5A plan-2 CAK 0.020 +R5A plan-2 CAM 0.020 +R5A plan-2 CAN 0.020 +R5A plan-2 HAE 0.020 +R5A plan-2 HAF 0.020 +R5A plan-2 HAG 0.020 +R5A plan-2 NAA 0.020 R5A plan-3 CAB 0.020 -R5A plan-3 CA0 0.020 -R5A plan-3 NAA 0.020 -R5A plan-3 CAN 0.020 -R5A plan-3 CAM 0.020 -R5A plan-3 CAI 0.020 -R5A plan-3 HAI 0.020 R5A plan-3 CAC 0.020 -R5A plan-3 CAH 0.020 -R5A plan-3 NAD 0.020 -R5A plan-3 CAG 0.020 -R5A plan-3 CAF 0.020 R5A plan-3 CAE 0.020 -R5A plan-3 HAJ 0.020 +R5A plan-3 CAF 0.020 +R5A plan-3 CAG 0.020 +R5A plan-3 CAH 0.020 +R5A plan-3 CAI 0.020 R5A plan-3 CL0 0.020 -R5A plan-3 HAG 0.020 R5A plan-3 HAM 0.020 R5A plan-3 HAN 0.020 -R5A plan-3 RU 0.020 -R5A plan-3 HAE 0.020 -R5A plan-3 HAF 0.020 -R5A plan-4 CCI 0.020 -R5A plan-4 CCJ 0.020 -R5A plan-4 CCH 0.020 -R5A plan-4 HBD 0.020 -R5A plan-4 HBE 0.020 -R5A plan-5 CCH 0.020 -R5A plan-5 CCI 0.020 -R5A plan-5 CCG 0.020 -R5A plan-5 HBE 0.020 -R5A plan-5 HBD 0.020 +R5A plan-3 NAD 0.020 +R5A plan-4 CNA 0.020 +R5A plan-4 CNB 0.020 +R5A plan-4 CNC 0.020 +R5A plan-4 CND 0.020 +R5A plan-4 CNE 0.020 +R5A plan-4 CNF 0.020 +R5A plan-4 HNB 0.020 +R5A plan-4 HNC 0.020 +R5A plan-4 HND 0.020 +R5A plan-4 HNF 0.020 +R5A plan-4 NNG 0.020 +R5A plan-4 OL5 0.020 +R5A plan-5 CM1 0.020 +R5A plan-5 CM2 0.020 +R5A plan-5 CNE 0.020 +R5A plan-5 NNG 0.020 +R5A plan-6 CCH 0.020 +R5A plan-6 CCI 0.020 +R5A plan-6 CCJ 0.020 +R5A plan-6 HBD 0.020 +R5A plan-7 CCG 0.020 +R5A plan-7 CCH 0.020 +R5A plan-7 CCI 0.020 +R5A plan-7 HBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R5A ring-1 CAK YES +R5A ring-1 CAJ YES +R5A ring-1 CAB YES +R5A ring-1 CAC YES +R5A ring-1 CAH YES +R5A ring-1 CAI YES +R5A ring-2 CAK YES +R5A ring-2 CAB YES +R5A ring-2 CA0 YES +R5A ring-2 NAA YES +R5A ring-2 CAN YES +R5A ring-2 CAM YES +R5A ring-3 CAC YES +R5A ring-3 CAH YES +R5A ring-3 CAG YES +R5A ring-3 CAF YES +R5A ring-3 CAE YES +R5A ring-3 NAD YES +R5A ring-4 NCL NO +R5A ring-4 CCK NO +R5A ring-4 CCJ NO +R5A ring-4 CCI NO +R5A ring-4 CCG NO +R5A ring-4 CCH NO +R5A ring-5 CCF NO +R5A ring-5 CCE NO +R5A ring-5 CCD NO +R5A ring-5 CCC NO +R5A ring-5 CCB NO +R5A ring-5 NCA NO +R5A ring-6 CNE YES +R5A ring-6 CNF YES +R5A ring-6 CNA YES +R5A ring-6 CNB YES +R5A ring-6 CNC YES +R5A ring-6 CND YES +R5A ring-7 NBL NO +R5A ring-7 CBK NO +R5A ring-7 CBJ NO +R5A ring-7 CBI NO +R5A ring-7 CBG NO +R5A ring-7 CBH NO +R5A ring-8 CBF NO +R5A ring-8 CBE NO +R5A ring-8 CBD NO +R5A ring-8 CBC NO +R5A ring-8 CBB NO +R5A ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5A acedrg 290 "dictionary generator" +R5A acedrg_database 12 "data source" +R5A rdkit 2019.09.1 "Chemoinformatics tool" +R5A servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R5A servalcat 0.4.62 'optimization tool' diff --git a/r/R5N.cif b/r/R5N.cif new file mode 100644 index 0000000000..52130cbd6f --- /dev/null +++ b/r/R5N.cif @@ -0,0 +1,413 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R5N R5N "Ni-substituted Keggin silicotungstate" NON-POLYMER 40 40 . + +data_comp_R5N + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R5N W12 W12 W W 11.00 31.983 57.620 26.577 +R5N W13 W13 W W 11.00 30.174 57.057 29.177 +R5N W14 W14 W W 11.00 30.156 59.287 25.789 +R5N W15 W15 W W 11.00 28.432 58.736 28.377 +R5N W16 W16 W W 11.00 29.423 59.062 30.698 +R5N W17 W17 W W 11.00 32.407 60.003 31.111 +R5N W18 W18 W W 11.00 34.437 60.656 28.661 +R5N W19 W19 W W 11.00 32.539 60.108 25.857 +R5N W20 W20 W W 11.00 29.170 61.711 27.595 +R5N W21 W21 W W 11.00 30.261 62.044 29.950 +R5N W22 W22 W W 11.00 31.574 62.570 27.741 +R5N NI1 NI1 NI NI 8.00 33.637 57.444 29.647 +R5N O40 O40 O O -2 32.439 56.117 25.830 +R5N O41 O41 O O -2 30.925 56.720 27.636 +R5N O42 O42 O O -2 29.987 55.343 29.417 +R5N O43 O43 O O -2 30.713 57.686 25.384 +R5N O44 O44 O O -2 28.558 57.006 28.532 +R5N O45 O45 O O -2 29.572 57.325 30.794 +R5N O46 O46 O O -2 33.001 58.474 25.445 +R5N O47 O47 O O -2 31.255 60.062 24.685 +R5N O48 O48 O O -2 29.089 59.162 24.421 +R5N O49 O49 O O -2 28.843 58.584 26.692 +R5N O50 O50 O O -2 26.780 58.449 27.911 +R5N O51 O51 O O -2 27.832 58.910 30.004 +R5N O52 O52 O O -2 28.652 59.028 32.257 +R5N O53 O53 O O -2 30.939 59.173 31.547 +R5N O54 O54 O O -2 32.603 60.323 32.810 +R5N O55 O55 O O -2 33.908 60.862 30.916 +R5N O56 O56 O O -2 36.161 61.659 29.765 +R5N O57 O57 O O -2 33.976 60.116 26.830 +R5N O58 O58 O O -2 33.544 60.693 24.562 +R5N O59 O59 O OC -1 31.476 59.254 26.948 +R5N O60 O60 O OC -1 30.032 58.798 29.086 +R5N O61 O61 O OC -1 32.492 59.723 29.388 +R5N O62 O62 O OC -1 30.635 61.268 28.433 +R5N O63 O63 O O -2 29.407 60.830 26.109 +R5N O64 O64 O O -2 28.108 60.422 28.083 +R5N O65 O65 O O -2 29.329 60.806 30.757 +R5N O66 O66 O O -2 31.599 61.547 30.964 +R5N O67 O67 O O -2 33.121 62.322 28.498 +R5N O68 O68 O O -2 32.221 61.762 26.330 +R5N O69 O69 O O -2 30.091 63.046 26.958 +R5N O70 O70 O O -2 27.770 62.465 26.890 +R5N O71 O71 O O -2 28.818 62.529 29.096 +R5N O72 O72 O O -2 29.796 63.121 31.235 +R5N O73 O73 O O -2 31.135 63.372 29.229 +R5N O74 O74 O O -2 32.236 64.066 27.149 +R5N O75 O75 O O -2 33.317 57.304 27.662 +R5N O76 O76 O O -2 31.751 56.835 29.878 +R5N O77 O77 O O -2 33.365 58.551 31.337 +R5N O78 O78 O O -2 35.293 58.520 29.263 +R5N SI2 SI2 SI SI 0 31.176 59.751 28.457 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5N O40 O +R5N O41 O +R5N O42 O +R5N O43 O +R5N O44 O +R5N O45 O +R5N O46 O +R5N O47 O +R5N O48 O +R5N O49 O +R5N O50 O +R5N O51 O +R5N O52 O +R5N O53 O +R5N O54 O +R5N O55 O +R5N O56 O +R5N O57 O +R5N O58 O +R5N O59 O(SiO3) +R5N O60 O(SiO3) +R5N O61 O(SiO3) +R5N O62 O(SiO3) +R5N O63 O +R5N O64 O +R5N O65 O +R5N O66 O +R5N O67 O +R5N O68 O +R5N O69 O +R5N O70 O +R5N O71 O +R5N O72 O +R5N O73 O +R5N O74 O +R5N O75 O +R5N O76 O +R5N O77 O +R5N O78 O +R5N SI2 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R5N O40 W12 SING n 1.74 0.03 1.74 0.03 +R5N O41 W12 SING n 1.74 0.03 1.74 0.03 +R5N O41 W13 SING n 1.74 0.03 1.74 0.03 +R5N O42 W13 SING n 1.74 0.03 1.74 0.03 +R5N O43 W12 SING n 1.74 0.03 1.74 0.03 +R5N O43 W14 SING n 1.74 0.03 1.74 0.03 +R5N O44 W13 SING n 1.74 0.03 1.74 0.03 +R5N O44 W15 SING n 1.74 0.03 1.74 0.03 +R5N O45 W13 SING n 1.74 0.03 1.74 0.03 +R5N O45 W16 SING n 1.74 0.03 1.74 0.03 +R5N O46 W12 SING n 1.74 0.03 1.74 0.03 +R5N O46 W19 SING n 1.74 0.03 1.74 0.03 +R5N O47 W14 SING n 1.74 0.03 1.74 0.03 +R5N O47 W19 SING n 1.74 0.03 1.74 0.03 +R5N O48 W14 SING n 1.74 0.03 1.74 0.03 +R5N O49 W14 SING n 1.74 0.03 1.74 0.03 +R5N O49 W15 SING n 1.74 0.03 1.74 0.03 +R5N O50 W15 SING n 1.74 0.03 1.74 0.03 +R5N O51 W15 SING n 1.74 0.03 1.74 0.03 +R5N O51 W16 SING n 1.74 0.03 1.74 0.03 +R5N O52 W16 SING n 1.74 0.03 1.74 0.03 +R5N O53 W16 SING n 1.74 0.03 1.74 0.03 +R5N O53 W17 SING n 1.74 0.03 1.74 0.03 +R5N O54 W17 SING n 1.74 0.03 1.74 0.03 +R5N O55 W17 SING n 1.74 0.03 1.74 0.03 +R5N O55 W18 SING n 2.28 0.2 2.28 0.2 +R5N O56 W18 SING n 2.28 0.2 2.28 0.2 +R5N O57 W18 SING n 2.28 0.2 2.28 0.2 +R5N O57 W19 SING n 1.74 0.03 1.74 0.03 +R5N O58 W19 SING n 1.74 0.03 1.74 0.03 +R5N O59 W12 SING n 1.74 0.03 1.74 0.03 +R5N O59 W14 SING n 1.74 0.03 1.74 0.03 +R5N O59 W19 SING n 1.74 0.03 1.74 0.03 +R5N O60 W13 SING n 1.74 0.03 1.74 0.03 +R5N O60 W15 SING n 1.74 0.03 1.74 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89.679 6.998 +R5N O71 W20 O70 89.679 6.998 +R5N O69 W20 O70 89.679 6.998 +R5N O62 W21 O71 89.679 6.998 +R5N O62 W21 O73 89.679 6.998 +R5N O62 W21 O65 89.679 6.998 +R5N O62 W21 O66 89.679 6.998 +R5N O62 W21 O72 168.941 8.321 +R5N O71 W21 O73 89.679 6.998 +R5N O71 W21 O65 89.679 6.998 +R5N O71 W21 O66 168.941 8.321 +R5N O71 W21 O72 89.679 6.998 +R5N O73 W21 O65 168.317 7.426 +R5N O73 W21 O66 89.679 6.998 +R5N O73 W21 O72 89.679 6.998 +R5N O65 W21 O66 89.679 6.998 +R5N O65 W21 O72 89.679 6.998 +R5N O66 W21 O72 89.679 6.998 +R5N O62 W22 O67 89.679 6.998 +R5N O62 W22 O68 89.679 6.998 +R5N O62 W22 O69 89.679 6.998 +R5N O62 W22 O73 89.679 6.998 +R5N O62 W22 O74 168.941 8.321 +R5N O67 W22 O68 89.679 6.998 +R5N O67 W22 O69 168.941 8.321 +R5N O67 W22 O73 89.679 6.998 +R5N O67 W22 O74 89.679 6.998 +R5N O68 W22 O69 89.679 6.998 +R5N O68 W22 O73 168.317 7.426 +R5N O68 W22 O74 89.679 6.998 +R5N O69 W22 O73 89.679 6.998 +R5N O69 W22 O74 89.679 6.998 +R5N O73 W22 O74 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +R5N chir_1 SI2 O59 O60 O61 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5N acedrg 290 "dictionary generator" +R5N acedrg_database 12 "data source" +R5N rdkit 2019.09.1 "Chemoinformatics tool" +R5N servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R5N servalcat 0.4.62 'optimization tool' diff --git a/r/R5Q.cif b/r/R5Q.cif new file mode 100644 index 0000000000..010f205ab8 --- /dev/null +++ b/r/R5Q.cif @@ -0,0 +1,428 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R5Q R5Q "Co-substituted Keggin silicotungstate" NON-POLYMER 40 40 . + +data_comp_R5Q + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R5Q W12 W12 W W 11.00 65.708 61.425 32.654 +R5Q W13 W13 W W 11.00 64.099 61.180 35.442 +R5Q W14 W14 W W 11.00 67.712 62.430 33.919 +R5Q W15 W15 W W 11.00 66.123 62.196 36.663 +R5Q W16 W16 W W 11.00 65.198 59.892 37.444 +R5Q W17 W17 W W 11.00 65.724 57.283 35.713 +R5Q W18 W18 W W 11.00 67.047 57.477 33.417 +R5Q W19 W19 W W 11.00 68.079 60.315 32.437 +R5Q W20 W20 W W 11.00 69.048 60.982 36.405 +R5Q W21 W21 W W 11.00 68.144 58.693 37.203 +R5Q W22 W22 W W 11.00 69.445 58.884 34.943 +R5Q CO1 CO1 CO CO 8.00 64.070 58.393 33.318 +R5Q O40 O40 O O -2 64.704 62.181 31.450 +R5Q O41 O41 O O -2 64.486 61.786 33.850 +R5Q O42 O42 O O -2 62.500 61.846 35.269 +R5Q O43 O43 O O -2 66.476 62.980 32.821 +R5Q O44 O44 O O -2 64.512 62.686 36.214 +R5Q O45 O45 O O -2 63.621 60.465 36.962 +R5Q O46 O46 O O -2 66.817 60.930 31.399 +R5Q O47 O47 O O -2 68.757 61.913 32.620 +R5Q O48 O48 O O -2 68.408 64.018 33.774 +R5Q O49 O49 O O -2 66.789 63.025 35.277 +R5Q O50 O50 O O -2 66.234 63.699 37.532 +R5Q O51 O51 O O -2 65.587 61.443 38.143 +R5Q O52 O52 O O -2 64.500 59.424 38.968 +R5Q O53 O53 O O -2 64.857 58.282 36.855 +R5Q O54 O54 O O -2 65.269 55.874 36.627 +R5Q O55 O55 O O -2 66.511 56.253 34.543 +R5Q O56 O56 O O -2 67.706 56.231 32.397 +R5Q O57 O57 O O -2 67.518 58.673 32.233 +R5Q O58 O58 O O -2 69.069 60.100 31.022 +R5Q O59 O59 O OC -1 66.994 60.852 33.691 +R5Q O60 O60 O OC -1 65.685 60.657 35.958 +R5Q O61 O61 O OC -1 66.149 58.486 34.522 +R5Q O62 O62 O OC -1 68.113 59.665 35.755 +R5Q O63 O63 O O -2 68.984 62.097 35.066 +R5Q O64 O64 O O -2 67.776 61.917 37.148 +R5Q O65 O65 O O -2 66.724 59.281 38.036 +R5Q O66 O66 O O -2 67.147 57.344 36.723 +R5Q O67 O67 O O -2 68.628 57.560 34.152 +R5Q O68 O68 O O -2 69.401 59.678 33.387 +R5Q O69 O69 O O -2 70.393 60.165 35.653 +R5Q O70 O70 O O -2 70.194 62.052 37.159 +R5Q O71 O71 O O -2 69.131 59.986 37.836 +R5Q O72 O72 O O -2 68.537 57.788 38.636 +R5Q O73 O73 O O -2 69.495 57.930 36.404 +R5Q O74 O74 O O -2 70.942 58.142 34.458 +R5Q O75 O75 O O -2 64.810 59.973 32.297 +R5Q O76 O76 O O -2 63.442 59.765 34.661 +R5Q O77 O77 O O -2 64.210 57.094 34.866 +R5Q O78 O78 O O -2 65.569 57.296 32.508 +R5Q SI2 SI2 SI SI 0 66.726 59.916 34.976 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5Q O40 O +R5Q O41 O +R5Q O42 O +R5Q O43 O +R5Q O44 O +R5Q O45 O +R5Q O46 O +R5Q O47 O +R5Q O48 O +R5Q O49 O +R5Q O50 O +R5Q O51 O +R5Q O52 O +R5Q O53 O +R5Q O54 O +R5Q O55 O +R5Q O56 O +R5Q O57 O +R5Q O58 O +R5Q O59 O(SiO3) +R5Q O60 O(SiO3) +R5Q O61 O(SiO3) +R5Q O62 O(SiO3) +R5Q O63 O +R5Q O64 O +R5Q O65 O +R5Q O66 O +R5Q O67 O +R5Q O68 O +R5Q O69 O +R5Q O70 O +R5Q O71 O +R5Q O72 O +R5Q O73 O +R5Q O74 O +R5Q O75 O +R5Q O76 O +R5Q O77 O +R5Q O78 O +R5Q SI2 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R5Q O40 W12 SING n 1.74 0.03 1.74 0.03 +R5Q O41 W12 SING n 1.74 0.03 1.74 0.03 +R5Q O41 W13 SING n 1.74 0.03 1.74 0.03 +R5Q O42 W13 SING n 1.74 0.03 1.74 0.03 +R5Q O43 W12 SING n 1.74 0.03 1.74 0.03 +R5Q O43 W14 SING n 1.74 0.03 1.74 0.03 +R5Q O44 W13 SING n 1.74 0.03 1.74 0.03 +R5Q O44 W15 SING n 1.74 0.03 1.74 0.03 +R5Q O45 W13 SING n 1.74 0.03 1.74 0.03 +R5Q O45 W16 SING n 1.74 0.03 1.74 0.03 +R5Q O46 W12 SING n 1.74 0.03 1.74 0.03 +R5Q O46 W19 SING n 1.74 0.03 1.74 0.03 +R5Q O47 W14 SING n 1.74 0.03 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3.00 +R5Q O59 SI2 O61 109.410 3.00 +R5Q O59 SI2 O62 109.410 3.00 +R5Q O60 SI2 O61 109.410 3.00 +R5Q O60 SI2 O62 109.410 3.00 +R5Q O61 SI2 O62 109.410 3.00 +R5Q O75 CO1 O76 88.821 5.928 +R5Q O75 CO1 O77 162.367 9.857 +R5Q O75 CO1 O78 88.821 5.928 +R5Q O76 CO1 O77 88.821 5.928 +R5Q O76 CO1 O78 162.367 9.857 +R5Q O77 CO1 O78 88.821 5.928 +R5Q O43 W12 O40 89.679 6.998 +R5Q O43 W12 O46 89.679 6.998 +R5Q O43 W12 O41 89.679 6.998 +R5Q O43 W12 O75 168.941 8.321 +R5Q O43 W12 O59 89.679 6.998 +R5Q O40 W12 O46 89.679 6.998 +R5Q O40 W12 O41 89.679 6.998 +R5Q O40 W12 O75 89.679 6.998 +R5Q O40 W12 O59 168.941 8.321 +R5Q O46 W12 O41 168.317 7.426 +R5Q O46 W12 O75 89.679 6.998 +R5Q O46 W12 O59 89.679 6.998 +R5Q O41 W12 O75 89.679 6.998 +R5Q O41 W12 O59 89.679 6.998 +R5Q O75 W12 O59 89.679 6.998 +R5Q O41 W13 O42 89.679 6.998 +R5Q O41 W13 O44 89.679 6.998 +R5Q O41 W13 O76 89.679 6.998 +R5Q O41 W13 O60 89.679 6.998 +R5Q O41 W13 O45 168.941 8.321 +R5Q O42 W13 O44 89.679 6.998 +R5Q O42 W13 O76 89.679 6.998 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O54 W17 O77 89.679 6.998 +R5Q O66 W17 O77 168.317 7.426 +R5Q O55 W18 O56 89.679 6.998 +R5Q O55 W18 O57 168.941 8.321 +R5Q O55 W18 O61 89.679 6.998 +R5Q O55 W18 O67 89.679 6.998 +R5Q O55 W18 O78 89.679 6.998 +R5Q O56 W18 O57 89.679 6.998 +R5Q O56 W18 O61 168.941 8.321 +R5Q O56 W18 O67 89.679 6.998 +R5Q O56 W18 O78 89.679 6.998 +R5Q O57 W18 O61 89.679 6.998 +R5Q O57 W18 O67 89.679 6.998 +R5Q O57 W18 O78 89.679 6.998 +R5Q O61 W18 O67 89.679 6.998 +R5Q O61 W18 O78 89.679 6.998 +R5Q O67 W18 O78 168.317 7.426 +R5Q O47 W19 O46 89.679 6.998 +R5Q O47 W19 O58 89.679 6.998 +R5Q O47 W19 O57 168.941 8.321 +R5Q O47 W19 O59 89.679 6.998 +R5Q O47 W19 O68 89.679 6.998 +R5Q O46 W19 O58 89.679 6.998 +R5Q O46 W19 O57 89.679 6.998 +R5Q O46 W19 O59 89.679 6.998 +R5Q O46 W19 O68 168.941 8.321 +R5Q O58 W19 O57 89.679 6.998 +R5Q O58 W19 O59 168.317 7.426 +R5Q O58 W19 O68 89.679 6.998 +R5Q O57 W19 O59 89.679 6.998 +R5Q O57 W19 O68 89.679 6.998 +R5Q O59 W19 O68 89.679 6.998 +R5Q O62 W20 O64 89.679 6.998 +R5Q O62 W20 O71 89.679 6.998 +R5Q O62 W20 O69 89.679 6.998 +R5Q O62 W20 O63 89.679 6.998 +R5Q O62 W20 O70 168.941 8.321 +R5Q O64 W20 O71 89.679 6.998 +R5Q O64 W20 O69 168.941 8.321 +R5Q O64 W20 O63 89.679 6.998 +R5Q O64 W20 O70 89.679 6.998 +R5Q O71 W20 O69 89.679 6.998 +R5Q O71 W20 O63 168.317 7.426 +R5Q O71 W20 O70 89.679 6.998 +R5Q O69 W20 O63 89.679 6.998 +R5Q O69 W20 O70 89.679 6.998 +R5Q O63 W20 O70 89.679 6.998 +R5Q O62 W21 O71 89.679 6.998 +R5Q O62 W21 O73 89.679 6.998 +R5Q O62 W21 O65 89.679 6.998 +R5Q O62 W21 O66 89.679 6.998 +R5Q O62 W21 O72 168.941 8.321 +R5Q O71 W21 O73 89.679 6.998 +R5Q O71 W21 O65 89.679 6.998 +R5Q O71 W21 O66 168.941 8.321 +R5Q O71 W21 O72 89.679 6.998 +R5Q O73 W21 O65 168.317 7.426 +R5Q O73 W21 O66 89.679 6.998 +R5Q O73 W21 O72 89.679 6.998 +R5Q O65 W21 O66 89.679 6.998 +R5Q O65 W21 O72 89.679 6.998 +R5Q O66 W21 O72 89.679 6.998 +R5Q O62 W22 O67 89.679 6.998 +R5Q O62 W22 O68 89.679 6.998 +R5Q O62 W22 O69 89.679 6.998 +R5Q O62 W22 O73 89.679 6.998 +R5Q O62 W22 O74 168.941 8.321 +R5Q O67 W22 O68 89.679 6.998 +R5Q O67 W22 O69 168.941 8.321 +R5Q O67 W22 O73 89.679 6.998 +R5Q O67 W22 O74 89.679 6.998 +R5Q O68 W22 O69 89.679 6.998 +R5Q O68 W22 O73 168.317 7.426 +R5Q O68 W22 O74 89.679 6.998 +R5Q O69 W22 O73 89.679 6.998 +R5Q O69 W22 O74 89.679 6.998 +R5Q O73 W22 O74 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +R5Q chir_1 SI2 O59 O60 O61 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5Q acedrg 289 "dictionary generator" +R5Q acedrg_database 12 "data source" +R5Q rdkit 2019.09.1 "Chemoinformatics tool" +R5Q servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R5Q servalcat 0.4.62 'optimization tool' diff --git a/r/R6A.cif b/r/R6A.cif index fac8e3229a..46aa893f06 100644 --- a/r/R6A.cif +++ b/r/R6A.cif @@ -7,136 +7,138 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R6A R6A 'RUTHENIUM WIRE, 6 CARBON LINKER ' NON-POLYMER 118 55 . +R6A R6A "RUTHENIUM WIRE, 6 CARBON LINKER" NON-POLYMER 117 54 . data_comp_R6A + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R6A CM1 C CH3 0.000 0.073 0.021 -0.031 -R6A HM13 H H 0.000 -0.260 -0.264 -1.028 -R6A HM12 H H 0.000 -0.266 1.033 0.191 -R6A HM11 H H 0.000 1.161 -0.017 0.015 -R6A NNG N N 0.000 -0.486 -0.904 0.950 -R6A CM2 C CH3 0.000 0.405 -1.628 1.866 -R6A HM21 H H 0.000 0.550 -1.041 2.774 -R6A HM22 H H 0.000 -0.040 -2.590 2.124 -R6A HM23 H H 0.000 1.369 -1.792 1.383 -R6A CNE C CR6 0.000 -1.869 -1.012 1.058 -R6A CND C CR16 0.000 -2.412 -1.879 1.974 -R6A HND H H 0.000 -1.767 -2.451 2.624 -R6A CNC C CR16 0.000 -3.767 -2.018 2.064 -R6A HNC H H 0.000 -4.137 -2.729 2.788 -R6A CNB C CR16 0.000 -4.692 -1.348 1.331 -R6A HNB H H 0.000 -5.751 -1.503 1.477 -R6A CNA C CR6 0.000 -4.222 -0.475 0.403 -R6A CNF C CR16 0.000 -2.828 -0.332 0.291 -R6A HNF H H 0.000 -2.462 0.363 -0.450 -R6A OL5 O O2 0.000 -5.052 0.246 -0.391 -R6A CL4 C CH2 0.000 -6.393 -0.101 -0.054 -R6A HL61 H H 0.000 -6.596 0.137 0.991 -R6A HL62 H H 0.000 -6.565 -1.163 -0.223 -R6A CL3 C CH2 0.000 -7.319 0.715 -0.951 -R6A HL51 H H 0.000 -7.154 0.481 -2.004 -R6A HL52 H H 0.000 -7.180 1.785 -0.792 -R6A CL2 C CH2 0.000 -8.740 0.319 -0.555 -R6A HL41 H H 0.000 -8.920 0.547 0.495 -R6A HL42 H H 0.000 -8.900 -0.746 -0.727 -R6A CL1 C CH2 0.000 -9.695 1.119 -1.419 -R6A HL31 H H 0.000 -9.531 0.897 -2.474 -R6A HL32 H H 0.000 -9.558 2.188 -1.248 -R6A CL0 C CH2 0.000 -11.107 0.719 -1.028 -R6A HL21 H H 0.000 -11.296 0.958 0.018 -R6A HL22 H H 0.000 -11.259 -0.348 -1.189 -R6A CL5 C CH2 0.000 -12.066 1.511 -1.914 -R6A HL11 H H 0.000 -11.934 1.232 -2.959 -R6A HL12 H H 0.000 -11.892 2.580 -1.799 -R6A CA0 C CR6 0.000 -13.456 1.182 -1.481 -R6A CAK C CR66 0.000 -14.278 1.909 -0.661 -R6A CAM C CR16 0.000 -14.081 0.097 -2.075 -R6A HAM H H 0.000 -13.530 -0.460 -2.823 -R6A CAN C CR16 0.000 -15.320 -0.303 -1.783 -R6A HAN H H 0.000 -15.702 -1.154 -2.330 -R6A NAA N NR6 0.000 -16.148 0.258 -0.863 -R6A CAB C CR66 0.000 -15.669 1.485 -0.382 -R6A RU RU RU 0.000 -17.942 -0.170 -0.064 -R6A NBA N NT 0.000 -19.033 0.633 -1.637 -R6A CBB C CH2 0.000 -18.494 0.645 -2.918 -R6A HBB H H 0.000 -17.851 -0.218 -3.024 -R6A HBB1 H H 0.000 -17.907 1.546 -3.030 -R6A CBC C CH2 0.000 -19.570 0.607 -3.980 -R6A HBC H H 0.000 -19.845 -0.438 -4.134 -R6A HBC1 H H 0.000 -19.141 1.008 -4.900 -R6A CBD C CH2 0.000 -20.769 1.385 -3.614 -R6A HBD H H 0.000 -21.571 0.943 -4.209 -R6A HBD0 H H 0.000 -20.560 2.393 -3.979 -R6A CBE C CH2 0.000 -21.133 1.440 -2.362 -R6A HBE0 H H 0.000 -22.194 1.325 -2.334 -R6A HBE H H 0.000 -20.871 2.408 -1.996 -R6A CBF C CH1 0.000 -20.492 0.389 -1.503 -R6A HBF H H 0.000 -20.782 -0.626 -1.786 -R6A CBG C CH1 0.000 -20.764 0.697 -0.036 -R6A HBG H H 0.000 -20.394 1.697 0.185 -R6A CBH C CH2 0.000 -22.219 0.619 0.368 -R6A HBH H H 0.000 -22.634 -0.341 0.065 -R6A HBH1 H H 0.000 -22.777 1.422 -0.109 -R6A CBI C CH2 0.000 -22.316 0.761 1.883 -R6A HBI H H 0.000 -23.355 0.633 2.182 -R6A HBI1 H H 0.000 -21.977 1.757 2.165 -R6A CBJ C CH2 0.000 -21.466 -0.271 2.567 -R6A HBJ H H 0.000 -21.907 -1.249 2.367 -R6A HBJ1 H H 0.000 -21.499 -0.071 3.638 -R6A CBK C CH2 0.000 -20.022 -0.258 2.092 -R6A HBK1 H H 0.000 -19.524 -1.124 2.510 -R6A HBK H H 0.000 -19.554 0.642 2.469 -R6A NBL N NT 0.000 -19.919 -0.290 0.673 -R6A NCA N NT 0.000 -17.208 -1.161 1.629 -R6A CCB C CH2 0.000 -16.361 -0.331 2.435 -R6A HCB H H 0.000 -16.906 0.534 2.810 -R6A HCB1 H H 0.000 -15.493 0.006 1.868 -R6A CCC C CH2 0.000 -15.901 -1.192 3.607 -R6A HCC H H 0.000 -16.790 -1.482 4.170 -R6A HCC1 H H 0.000 -15.259 -0.573 4.236 -R6A CCD C CH2 0.000 -15.149 -2.427 3.180 -R6A HCD H H 0.000 -14.883 -3.014 4.059 -R6A HCD1 H H 0.000 -14.241 -2.136 2.651 -R6A CCE C CH2 0.000 -16.030 -3.261 2.258 -R6A HCE1 H H 0.000 -16.903 -3.637 2.777 -R6A HCE H H 0.000 -15.482 -4.090 1.828 -R6A CCF C CH1 0.000 -16.456 -2.332 1.177 -R6A HCF H H 0.000 -15.500 -1.903 0.807 -R6A CCG C CH1 0.000 -17.019 -2.999 -0.008 -R6A HCG H H 0.000 -16.237 -2.700 -0.729 -R6A CCH C C1 0.000 -16.981 -4.505 -0.280 -R6A HCH H H 0.000 -16.918 -5.274 0.480 -R6A CCI C C1 0.000 -17.046 -4.764 -1.813 -R6A HCI H H 0.000 -16.380 -5.428 -2.361 -R6A CCJ C CH2 0.000 -18.167 -3.962 -2.433 -R6A HCJ H H 0.000 -19.112 -4.413 -2.135 -R6A HCJ1 H H 0.000 -18.065 -4.017 -3.515 -R6A CCK C CH2 0.000 -18.137 -2.487 -1.986 -R6A HCK1 H H 0.000 -19.028 -2.036 -2.419 -R6A HCK H H 0.000 -17.252 -2.062 -2.456 -R6A NCL N NT 0.000 -18.104 -2.227 -0.570 -R6A NAD N NR6 0.000 -17.695 1.701 0.727 -R6A CAC C CR66 0.000 -16.443 2.213 0.404 -R6A CAE C CR16 0.000 -18.374 2.566 1.562 -R6A HAE H H 0.000 -19.418 2.341 1.731 -R6A CAF C CR16 0.000 -17.894 3.658 2.193 -R6A HAF H H 0.000 -18.546 4.182 2.882 -R6A CAG C CR16 0.000 -16.620 4.139 2.005 -R6A HAG H H 0.000 -16.237 5.028 2.483 -R6A CAH C CR66 0.000 -15.890 3.364 1.144 -R6A CAI C CR16 0.000 -14.542 3.753 0.885 -R6A HAI H H 0.000 -14.134 4.621 1.379 -R6A CAJ C CR16 0.000 -13.779 3.058 0.039 -R6A HAJ H H 0.000 -12.759 3.368 -0.123 +R6A RU RU RU RU 6.00 8.192 15.180 22.437 +R6A CM2 CM2 C CH3 0 3.394 -0.976 25.469 +R6A NNG NNG N NH0 0 2.985 0.212 24.723 +R6A CM1 CM1 C CH3 0 1.604 0.690 24.768 +R6A CNE CNE C CR6 0 3.915 0.892 23.965 +R6A CNF CNF C CR16 0 4.660 1.953 24.516 +R6A CNA CNA C CR6 0 5.603 2.629 23.748 +R6A CNB CNB C CR16 0 5.809 2.284 22.421 +R6A CNC CNC C CR16 0 5.086 1.248 21.872 +R6A CND CND C CR16 0 4.150 0.554 22.618 +R6A OL5 OL5 O O 0 6.306 3.667 24.315 +R6A CL4 CL4 C CH2 0 7.585 3.411 24.938 +R6A CL3 CL3 C CH2 0 8.477 4.608 24.689 +R6A CL2 CL2 C CH2 0 8.190 5.845 25.545 +R6A CL1 CL1 C CH2 0 9.054 7.079 25.265 +R6A CAK CAK C CR66 0 8.561 11.776 25.181 +R6A CAJ CAJ C CR16 0 9.483 11.607 26.272 +R6A CAB CAB C CR66 0 8.483 13.039 24.533 +R6A CAC CAC C CR66 0 9.341 14.123 25.004 +R6A CAH CAH C CR66 0 10.226 13.888 26.082 +R6A CA0 CA0 C CR6 0 7.708 10.707 24.713 +R6A CAI CAI C CR16 0 10.269 12.608 26.694 +R6A CAG CAG C CR16 0 11.041 14.945 26.515 +R6A CAF CAF C CR16 0 10.963 16.151 25.909 +R6A CAE CAE C CR16 0 10.054 16.307 24.858 +R6A NAD NAD N NRD6 -1 9.289 15.332 24.380 +R6A NAA NAA N NRD6 -1 7.615 13.273 23.501 +R6A CAN CAN C CR16 0 6.870 12.252 23.090 +R6A CAM CAM C CR16 0 6.872 10.977 23.663 +R6A NCL NCL N NRD6 -1 6.816 16.798 23.379 +R6A CCK CCK C CH2 0 6.973 18.119 24.056 +R6A CCJ CCJ C CH2 0 6.677 19.298 23.137 +R6A CCI CCI C CR16 0 5.919 19.006 21.902 +R6A CCG CCG C CH1 0 5.544 16.689 22.595 +R6A CCH CCH C CR16 0 5.399 17.823 21.625 +R6A CCF CCF C CH1 0 5.442 15.270 22.010 +R6A CCE CCE C CH2 0 4.004 14.832 21.741 +R6A CCD CCD C CH2 0 3.875 13.820 20.601 +R6A CCC CCC C CH2 0 4.628 14.286 19.363 +R6A CCB CCB C CH2 0 6.105 14.432 19.621 +R6A NCA NCA N NRD6 -1 6.479 15.121 20.897 +R6A NBL NBL N NRD6 -1 9.476 13.681 21.125 +R6A CBK CBK C CH2 0 9.407 12.371 20.384 +R6A CL0 CL0 C CH2 0 8.436 8.235 24.469 +R6A CBJ CBJ C CH2 0 9.209 12.478 18.889 +R6A CBI CBI C CH2 0 9.828 13.697 18.201 +R6A CL5 CL5 C CH2 0 7.658 9.292 25.261 +R6A CBG CBG C CH1 0 10.406 14.644 20.475 +R6A CBH CBH C CH2 0 9.886 14.963 19.084 +R6A CBF CBF C CH1 0 10.616 15.800 21.481 +R6A CBE CBE C CH2 0 12.059 16.293 21.496 +R6A CBD CBD C CH2 0 12.195 17.740 21.965 +R6A CBC CBC C CH2 0 11.269 18.657 21.179 +R6A CBB CBB C CH2 0 9.814 18.296 21.338 +R6A NBA NBA N NRD6 -1 9.489 16.826 21.388 +R6A HM23 HM23 H H 0 2.634 -1.381 25.925 +R6A HM22 HM22 H H 0 4.065 -0.730 26.130 +R6A HM21 HM21 H H 0 3.779 -1.628 24.857 +R6A HM13 HM13 H H 0 1.056 0.118 25.335 +R6A HM12 HM12 H H 0 1.233 0.693 23.869 +R6A HM11 HM11 H H 0 1.586 1.596 25.121 +R6A HNF HNF H H 0 4.520 2.195 25.414 +R6A HNB HNB H H 0 6.448 2.749 21.902 +R6A HNC HNC H H 0 5.232 1.009 20.974 +R6A HND HND H H 0 3.665 -0.151 22.225 +R6A HL61 HL61 H H 0 7.994 2.603 24.553 +R6A HL62 HL62 H H 0 7.465 3.266 25.904 +R6A HL51 HL51 H H 0 8.398 4.859 23.743 +R6A HL52 HL52 H H 0 9.408 4.335 24.842 +R6A HL41 HL41 H H 0 8.308 5.601 26.490 +R6A HL42 HL42 H H 0 7.244 6.090 25.433 +R6A HL31 HL31 H H 0 9.862 6.789 24.786 +R6A HL32 HL32 H H 0 9.363 7.431 26.129 +R6A HAJ HAJ H H 0 9.542 10.779 26.705 +R6A HAI HAI H H 0 10.862 12.463 27.411 +R6A HAG HAG H H 0 11.632 14.815 27.236 +R6A HAF HAF H H 0 11.501 16.869 26.190 +R6A HAE HAE H H 0 10.018 17.143 24.425 +R6A HAN HAN H H 0 6.275 12.405 22.371 +R6A HAM HAM H H 0 6.305 10.300 23.330 +R6A HCK HCK H H 0 7.885 18.190 24.388 +R6A HCK1 HCK1 H H 0 6.371 18.145 24.827 +R6A HCJ HCJ H H 0 7.518 19.715 22.873 +R6A HCJ1 HCJ1 H H 0 6.171 19.968 23.635 +R6A HCI HCI H H 0 5.796 19.700 21.268 +R6A HCG HCG H H 0 4.803 16.804 23.245 +R6A HCH HCH H H 0 4.924 17.697 20.814 +R6A HCF HCF H H 0 5.760 14.670 22.702 +R6A HCE HCE H H 0 3.453 15.619 21.529 +R6A HCE1 HCE1 H H 0 3.645 14.431 22.565 +R6A HCD HCD H H 0 2.925 13.703 20.380 +R6A HCD1 HCD1 H H 0 4.225 12.951 20.896 +R6A HCC HCC H H 0 4.282 15.128 19.069 +R6A HCC1 HCC1 H H 0 4.504 13.654 18.658 +R6A HCB HCB H H 0 6.508 14.911 18.897 +R6A HCB1 HCB1 H H 0 6.500 13.563 19.656 +R6A HBK HBK H H 0 8.683 11.873 20.761 +R6A HBK1 HBK1 H H 0 10.215 11.889 20.562 +R6A HL21 HL21 H H 0 7.839 7.858 23.785 +R6A HL22 HL22 H H 0 9.158 8.684 23.977 +R6A HBJ HBJ H H 0 8.273 12.467 18.713 +R6A HBJ1 HBJ1 H H 0 9.573 11.690 18.492 +R6A HBI HBI H H 0 9.308 13.903 17.393 +R6A HBI1 HBI1 H H 0 10.739 13.472 17.913 +R6A HL11 HL11 H H 0 6.721 9.003 25.271 +R6A HL12 HL12 H H 0 7.926 9.283 26.201 +R6A HBG HBG H H 0 11.272 14.169 20.373 +R6A HBH HBH H H 0 8.986 15.353 19.156 +R6A HBH1 HBH1 H H 0 10.475 15.631 18.665 +R6A HBF HBF H H 0 10.482 15.410 22.357 +R6A HBE HBE H H 0 12.446 16.213 20.595 +R6A HBE1 HBE1 H H 0 12.579 15.712 22.097 +R6A HBD HBD H H 0 13.125 18.032 21.845 +R6A HBD1 HBD1 H H 0 11.983 17.794 22.924 +R6A HBC HBC H H 0 11.493 18.622 20.250 +R6A HBC1 HBC1 H H 0 11.391 19.557 21.475 +R6A HBB HBB H H 0 9.315 18.673 20.614 +R6A HBB1 HBB1 H H 0 9.487 18.679 22.150 loop_ _chem_comp_tree.comp_id @@ -144,273 +146,396 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R6A CM1 n/a NNG START -R6A HM13 CM1 . . -R6A HM12 CM1 . . -R6A HM11 CM1 . . -R6A NNG CM1 CNE . -R6A CM2 NNG HM23 . -R6A HM21 CM2 . . -R6A HM22 CM2 . . -R6A HM23 CM2 . . -R6A CNE NNG CND . -R6A CND CNE CNC . -R6A HND CND . . -R6A CNC CND CNB . -R6A HNC CNC . . -R6A CNB CNC CNA . -R6A HNB CNB . . -R6A CNA CNB OL5 . -R6A CNF CNA HNF . -R6A HNF CNF . . -R6A OL5 CNA CL4 . -R6A CL4 OL5 CL3 . -R6A HL61 CL4 . . -R6A HL62 CL4 . . -R6A CL3 CL4 CL2 . -R6A HL51 CL3 . . -R6A HL52 CL3 . . -R6A CL2 CL3 CL1 . -R6A HL41 CL2 . . -R6A HL42 CL2 . . -R6A CL1 CL2 CL0 . -R6A HL31 CL1 . . -R6A HL32 CL1 . . -R6A CL0 CL1 CL5 . -R6A HL21 CL0 . . -R6A HL22 CL0 . . -R6A CL5 CL0 CA0 . -R6A HL11 CL5 . . -R6A HL12 CL5 . . -R6A CA0 CL5 CAM . -R6A CAK CA0 . . -R6A CAM CA0 CAN . -R6A HAM CAM . . -R6A CAN CAM NAA . -R6A HAN CAN . . -R6A NAA CAN RU . -R6A CAB NAA . . -R6A RU NAA NAD . -R6A NBA RU CBF . -R6A CBB NBA CBC . -R6A HBB CBB . . -R6A HBB1 CBB . . -R6A CBC CBB CBD . -R6A HBC CBC . . -R6A HBC1 CBC . . -R6A CBD CBC CBE . -R6A HBD CBD . . -R6A HBD0 CBD . . -R6A CBE CBD HBE . -R6A HBE0 CBE . . -R6A HBE CBE . . -R6A CBF NBA CBG . -R6A HBF CBF . . -R6A CBG CBF NBL . -R6A HBG CBG . . -R6A CBH CBG CBI . -R6A HBH CBH . . -R6A HBH1 CBH . . -R6A CBI CBH CBJ . -R6A HBI CBI . . -R6A HBI1 CBI . . -R6A CBJ CBI CBK . -R6A HBJ CBJ . . -R6A HBJ1 CBJ . . -R6A CBK CBJ HBK . -R6A HBK1 CBK . . -R6A HBK CBK . . -R6A NBL CBG . . -R6A NCA RU CCF . -R6A CCB NCA CCC . -R6A HCB CCB . . -R6A HCB1 CCB . . -R6A CCC CCB CCD . -R6A HCC CCC . . -R6A HCC1 CCC . . -R6A CCD CCC CCE . -R6A HCD CCD . . -R6A HCD1 CCD . . -R6A CCE CCD HCE . -R6A HCE1 CCE . . -R6A HCE CCE . . -R6A CCF NCA CCG . -R6A HCF CCF . . -R6A CCG CCF NCL . -R6A HCG CCG . . -R6A CCH CCG CCI . -R6A HCH CCH . . -R6A CCI CCH CCJ . -R6A HCI CCI . . -R6A CCJ CCI CCK . -R6A HCJ CCJ . . -R6A HCJ1 CCJ . . -R6A CCK CCJ HCK . -R6A HCK1 CCK . . -R6A HCK CCK . . -R6A NCL CCG . . -R6A NAD RU CAE . -R6A CAC NAD . . -R6A CAE NAD CAF . -R6A HAE CAE . . -R6A CAF CAE CAG . -R6A HAF CAF . . -R6A CAG CAF CAH . -R6A HAG CAG . . -R6A CAH CAG CAI . -R6A CAI CAH CAJ . -R6A HAI CAI . . -R6A CAJ CAI HAJ . -R6A HAJ CAJ . END -R6A CNE CNF . ADD -R6A CAK CAJ . ADD -R6A CAK CAB . ADD -R6A CAB CAC . ADD -R6A CAC CAH . ADD -R6A RU NCL . ADD -R6A RU NBL . ADD -R6A NCL CCK . ADD -R6A CCF CCE . ADD -R6A NBL CBK . ADD -R6A CBF CBE . ADD +R6A CM1 n/a NNG START +R6A HM13 CM1 . . +R6A HM12 CM1 . . +R6A HM11 CM1 . . +R6A NNG CM1 CNE . +R6A CM2 NNG HM23 . +R6A HM21 CM2 . . +R6A HM22 CM2 . . +R6A HM23 CM2 . . +R6A CNE NNG CND . +R6A CND CNE CNC . +R6A HND CND . . +R6A CNC CND CNB . +R6A HNC CNC . . +R6A CNB CNC CNA . +R6A HNB CNB . . +R6A CNA CNB OL5 . +R6A CNF CNA HNF . +R6A HNF CNF . . +R6A OL5 CNA CL4 . +R6A CL4 OL5 CL3 . +R6A HL61 CL4 . . +R6A HL62 CL4 . . +R6A CL3 CL4 CL2 . +R6A HL51 CL3 . . +R6A HL52 CL3 . . +R6A CL2 CL3 CL1 . +R6A HL41 CL2 . . +R6A HL42 CL2 . . +R6A CL1 CL2 CL0 . +R6A HL31 CL1 . . +R6A HL32 CL1 . . +R6A CL0 CL1 CL5 . +R6A HL21 CL0 . . +R6A HL22 CL0 . . +R6A CL5 CL0 CA0 . +R6A HL11 CL5 . . +R6A HL12 CL5 . . +R6A CA0 CL5 CAM . +R6A CAK CA0 . . +R6A CAM CA0 CAN . +R6A HAM CAM . . +R6A CAN CAM NAA . +R6A HAN CAN . . +R6A NAA CAN RU . +R6A CAB NAA . . +R6A RU NAA NAD . +R6A NBA RU CBF . +R6A CBB NBA CBC . +R6A HBB CBB . . +R6A HBB1 CBB . . +R6A CBC CBB CBD . +R6A HBC CBC . . +R6A HBC1 CBC . . +R6A CBD CBC CBE . +R6A HBD CBD . . +R6A HBD0 CBD . . +R6A CBE CBD HBE . +R6A HBE0 CBE . . +R6A HBE CBE . . +R6A CBF NBA CBG . +R6A HBF CBF . . +R6A CBG CBF NBL . +R6A HBG CBG . . +R6A CBH CBG CBI . +R6A HBH CBH . . +R6A HBH1 CBH . . +R6A CBI CBH CBJ . +R6A HBI CBI . . +R6A HBI1 CBI . . +R6A CBJ CBI CBK . +R6A HBJ CBJ . . +R6A HBJ1 CBJ . . +R6A CBK CBJ HBK . +R6A HBK1 CBK . . +R6A HBK CBK . . +R6A NBL CBG . . +R6A NCA RU CCF . +R6A CCB NCA CCC . +R6A HCB CCB . . +R6A HCB1 CCB . . +R6A CCC CCB CCD . +R6A HCC CCC . . +R6A HCC1 CCC . . +R6A CCD CCC CCE . +R6A HCD CCD . . +R6A HCD1 CCD . . +R6A CCE CCD HCE . +R6A HCE1 CCE . . +R6A HCE CCE . . +R6A CCF NCA CCG . +R6A HCF CCF . . +R6A CCG CCF NCL . +R6A HCG CCG . . +R6A CCH CCG CCI . +R6A HCH CCH . . +R6A CCI CCH CCJ . +R6A HCI CCI . . +R6A CCJ CCI CCK . +R6A HCJ CCJ . . +R6A HCJ1 CCJ . . +R6A CCK CCJ HCK . +R6A HCK1 CCK . . +R6A HCK CCK . . +R6A NCL CCG . . +R6A NAD RU CAE . +R6A CAC NAD . . +R6A CAE NAD CAF . +R6A HAE CAE . . +R6A CAF CAE CAG . +R6A HAF CAF . . +R6A CAG CAF CAH . +R6A HAG CAG . . +R6A CAH CAG CAI . +R6A CAI CAH CAJ . +R6A HAI CAI . . +R6A CAJ CAI HAJ . +R6A HAJ CAJ . END +R6A CNE CNF . ADD +R6A CAK CAJ . ADD +R6A CAK CAB . ADD +R6A CAB CAC . ADD +R6A CAC CAH . ADD +R6A RU NCL . ADD +R6A RU NBL . ADD +R6A NCL CCK . ADD +R6A CCF CCE . ADD +R6A NBL CBK . ADD +R6A CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R6A CM2 C(NC[6a]C)(H)3 +R6A NNG N(C[6a]C[6a]2)(CH3)2 +R6A CM1 C(NC[6a]C)(H)3 +R6A CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R6A CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R6A CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R6A CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R6A CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R6A CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R6A OL5 O(C[6a]C[6a]2)(CCHH) +R6A CL4 C(OC[6a])(CCHH)(H)2 +R6A CL3 C(CCHH)(CHHO)(H)2 +R6A CL2 C(CCHH)2(H)2 +R6A CL1 C(CCHH)2(H)2 +R6A CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R6A CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R6A CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R6A CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +R6A CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R6A CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R6A CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R6A CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +R6A CAF C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R6A CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R6A NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R6A NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R6A CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +R6A CAM C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +R6A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R6A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R6A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R6A CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R6A CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R6A CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R6A CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R6A CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R6A CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R6A CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R6A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R6A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R6A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R6A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R6A CL0 C(CC[6a]HH)(CCHH)(H)2 +R6A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R6A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R6A CL5 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 +R6A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R6A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R6A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R6A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R6A CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R6A CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R6A CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R6A NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R6A HM23 H(CHHN) +R6A HM22 H(CHHN) +R6A HM21 H(CHHN) +R6A HM13 H(CHHN) +R6A HM12 H(CHHN) +R6A HM11 H(CHHN) +R6A HNF H(C[6a]C[6a]2) +R6A HNB H(C[6a]C[6a]2) +R6A HNC H(C[6a]C[6a]2) +R6A HND H(C[6a]C[6a]2) +R6A HL61 H(CCHO) +R6A HL62 H(CCHO) +R6A HL51 H(CCCH) +R6A HL52 H(CCCH) +R6A HL41 H(CCCH) +R6A HL42 H(CCCH) +R6A HL31 H(CCCH) +R6A HL32 H(CCCH) +R6A HAJ H(C[6a]C[6a,6a]C[6a]) +R6A HAI H(C[6a]C[6a,6a]C[6a]) +R6A HAG H(C[6a]C[6a,6a]C[6a]) +R6A HAF H(C[6a]C[6a]2) +R6A HAE H(C[6a]C[6a]N[6a]) +R6A HAN H(C[6a]C[6a]N[6a]) +R6A HAM H(C[6a]C[6a]2) +R6A HCK H(C[6]C[6]N[6]H) +R6A HCK1 H(C[6]C[6]N[6]H) +R6A HCJ H(C[6]C[6]2H) +R6A HCJ1 H(C[6]C[6]2H) +R6A HCI H(C[6]C[6]2) +R6A HCG H(C[6]C[6]2N[6]) +R6A HCH H(C[6]C[6]2) +R6A HCF H(C[6]C[6]2N[6]) +R6A HCE H(C[6]C[6]2H) +R6A HCE1 H(C[6]C[6]2H) +R6A HCD H(C[6]C[6]2H) +R6A HCD1 H(C[6]C[6]2H) +R6A HCC H(C[6]C[6]2H) +R6A HCC1 H(C[6]C[6]2H) +R6A HCB H(C[6]C[6]N[6]H) +R6A HCB1 H(C[6]C[6]N[6]H) +R6A HBK H(C[6]C[6]N[6]H) +R6A HBK1 H(C[6]C[6]N[6]H) +R6A HL21 H(CCCH) +R6A HL22 H(CCCH) +R6A HBJ H(C[6]C[6]2H) +R6A HBJ1 H(C[6]C[6]2H) +R6A HBI H(C[6]C[6]2H) +R6A HBI1 H(C[6]C[6]2H) +R6A HL11 H(CC[6a]CH) +R6A HL12 H(CC[6a]CH) +R6A HBG H(C[6]C[6]2N[6]) +R6A HBH H(C[6]C[6]2H) +R6A HBH1 H(C[6]C[6]2H) +R6A HBF H(C[6]C[6]2N[6]) +R6A HBE H(C[6]C[6]2H) +R6A HBE1 H(C[6]C[6]2H) +R6A HBD H(C[6]C[6]2H) +R6A HBD1 H(C[6]C[6]2H) +R6A HBC H(C[6]C[6]2H) +R6A HBC1 H(C[6]C[6]2H) +R6A HBB H(C[6]C[6]N[6]H) +R6A HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R6A CM2 NNG single 1.465 0.020 1.465 0.020 -R6A HM23 CM2 single 1.089 0.010 0.989 0.005 -R6A HM22 CM2 single 1.089 0.010 0.989 0.005 -R6A HM21 CM2 single 1.089 0.010 0.989 0.005 -R6A NNG CM1 single 1.465 0.020 1.465 0.020 -R6A CNE NNG single 1.397 0.020 1.397 0.020 -R6A HM13 CM1 single 1.089 0.010 0.989 0.005 -R6A HM12 CM1 single 1.089 0.010 0.989 0.005 -R6A HM11 CM1 single 1.089 0.010 0.989 0.005 -R6A CNE CNF single 1.388 0.020 1.388 0.020 -R6A CND CNE double 1.390 0.020 1.390 0.020 -R6A CNF CNA double 1.386 0.020 1.386 0.020 -R6A HNF CNF single 1.082 0.013 0.975 0.010 -R6A CNA CNB single 1.388 0.020 1.388 0.020 -R6A OL5 CNA single 1.359 0.020 1.359 0.020 -R6A CNB CNC double 1.383 0.020 1.383 0.020 -R6A HNB CNB single 1.082 0.013 0.975 0.010 -R6A CNC CND single 1.381 0.020 1.381 0.020 -R6A HNC CNC single 1.082 0.013 0.975 0.010 -R6A HND CND single 1.082 0.013 0.975 0.010 -R6A CL4 OL5 single 1.429 0.020 1.429 0.020 -R6A CL3 CL4 single 1.530 0.020 1.530 0.020 -R6A HL61 CL4 single 1.089 0.010 0.989 0.005 -R6A HL62 CL4 single 1.089 0.010 0.989 0.005 -R6A CL2 CL3 single 1.530 0.020 1.530 0.020 -R6A HL51 CL3 single 1.089 0.010 0.989 0.005 -R6A HL52 CL3 single 1.089 0.010 0.989 0.005 -R6A CL1 CL2 single 1.530 0.020 1.530 0.020 -R6A HL41 CL2 single 1.089 0.010 0.989 0.005 -R6A HL42 CL2 single 1.089 0.010 0.989 0.005 -R6A CL0 CL1 single 1.530 0.020 1.530 0.020 -R6A HL31 CL1 single 1.089 0.010 0.989 0.005 -R6A HL32 CL1 single 1.089 0.010 0.989 0.005 -R6A CAK CAJ single 1.458 0.020 1.458 0.020 -R6A CAK CAB single 1.470 0.020 1.470 0.020 -R6A CAK CA0 double 1.387 0.020 1.387 0.020 -R6A CAJ CAI double 1.355 0.020 1.355 0.020 -R6A HAJ CAJ single 1.082 0.013 0.975 0.010 -R6A CAB CAC double 1.324 0.020 1.324 0.020 -R6A CAB NAA single 1.399 0.020 1.399 0.020 -R6A CAC CAH single 1.468 0.020 1.468 0.020 -R6A CAC NAD single 1.398 0.020 1.398 0.020 -R6A CAI CAH single 1.458 0.020 1.458 0.020 -R6A CAH CAG double 1.388 0.020 1.388 0.020 -R6A CAM CA0 single 1.410 0.020 1.410 0.020 -R6A CA0 CL5 single 1.507 0.020 1.507 0.020 -R6A HAI CAI single 1.082 0.013 0.975 0.010 -R6A CAG CAF single 1.409 0.020 1.409 0.020 -R6A HAG CAG single 1.082 0.013 0.975 0.010 -R6A CAF CAE double 1.348 0.020 1.348 0.020 -R6A HAF CAF single 1.082 0.013 0.975 0.010 -R6A CAE NAD single 1.386 0.020 1.386 0.020 -R6A HAE CAE single 1.082 0.013 0.975 0.010 -R6A NAD RU single 2.036 0.020 2.036 0.020 -R6A NAA CAN single 1.387 0.020 1.387 0.020 -R6A RU NAA single 2.032 0.020 2.032 0.020 -R6A CAN CAM double 1.347 0.020 1.347 0.020 -R6A HAN CAN single 1.082 0.013 0.975 0.010 -R6A HAM CAM single 1.082 0.013 0.975 0.010 -R6A RU NCL single 2.116 0.020 2.116 0.020 -R6A NCA RU single 2.121 0.020 2.121 0.020 -R6A RU NBL single 2.122 0.020 2.122 0.020 -R6A NBA RU single 2.105 0.020 2.105 0.020 -R6A NCL CCK single 1.446 0.020 1.446 0.020 -R6A NCL CCG single 1.487 0.020 1.487 0.020 -R6A CCK CCJ single 1.542 0.020 1.542 0.020 -R6A HCK CCK single 1.089 0.010 0.989 0.005 -R6A HCK1 CCK single 1.089 0.010 0.989 0.005 -R6A CCJ CCI single 1.531 0.020 1.531 0.020 -R6A HCJ CCJ single 1.089 0.010 0.989 0.005 -R6A HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R6A CCI CCH double 1.543 0.020 1.543 0.020 -R6A HCI CCI single 1.082 0.013 0.975 0.010 -R6A CCH CCG single 1.523 0.020 1.523 0.020 -R6A CCG CCF single 1.494 0.020 1.494 0.020 -R6A HCG CCG single 1.089 0.010 0.989 0.005 -R6A HCH CCH single 1.082 0.013 0.975 0.010 -R6A CCF CCE single 1.523 0.020 1.523 0.020 -R6A CCF NCA single 1.486 0.020 1.486 0.020 -R6A HCF CCF single 1.089 0.010 0.989 0.005 -R6A CCE CCD single 1.544 0.020 1.544 0.020 -R6A HCE CCE single 1.089 0.010 0.989 0.005 -R6A HCE1 CCE single 1.089 0.010 0.989 0.005 -R6A CCD CCC single 1.531 0.020 1.531 0.020 -R6A HCD CCD single 1.089 0.010 0.989 0.005 -R6A HCD1 CCD single 1.089 0.010 0.989 0.005 -R6A CCC CCB single 1.536 0.020 1.536 0.020 -R6A HCC CCC single 1.089 0.010 0.989 0.005 -R6A HCC1 CCC single 1.089 0.010 0.989 0.005 -R6A CCB NCA single 1.459 0.020 1.459 0.020 -R6A HCB CCB single 1.089 0.010 0.989 0.005 -R6A HCB1 CCB single 1.089 0.010 0.989 0.005 -R6A NBL CBK single 1.443 0.020 1.443 0.020 -R6A NBL CBG single 1.481 0.020 1.481 0.020 -R6A CBK CBJ single 1.534 0.020 1.534 0.020 -R6A HBK CBK single 1.089 0.010 0.989 0.005 -R6A HBK1 CBK single 1.089 0.010 0.989 0.005 -R6A CL5 CL0 single 1.530 0.020 1.530 0.020 -R6A HL21 CL0 single 1.089 0.010 0.989 0.005 -R6A HL22 CL0 single 1.089 0.010 0.989 0.005 -R6A CBJ CBI single 1.528 0.020 1.528 0.020 -R6A HBJ CBJ single 1.089 0.010 0.989 0.005 -R6A HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R6A CBI CBH single 1.537 0.020 1.537 0.020 -R6A HBI CBI single 1.089 0.010 0.989 0.005 -R6A HBI1 CBI single 1.089 0.010 0.989 0.005 -R6A HL11 CL5 single 1.089 0.010 0.989 0.005 -R6A HL12 CL5 single 1.089 0.010 0.989 0.005 -R6A CBH CBG single 1.518 0.020 1.518 0.020 -R6A CBG CBF single 1.525 0.020 1.525 0.020 -R6A HBG CBG single 1.089 0.010 0.989 0.005 -R6A HBH CBH single 1.089 0.010 0.989 0.005 -R6A HBH1 CBH single 1.089 0.010 0.989 0.005 -R6A CBF CBE single 1.499 0.020 1.499 0.020 -R6A CBF NBA single 1.473 0.020 1.473 0.020 -R6A HBF CBF single 1.089 0.010 0.989 0.005 -R6A CBE CBD single 1.324 0.020 1.324 0.020 -R6A HBE CBE single 1.089 0.010 0.989 0.005 -R6A CBD CBC single 1.505 0.020 1.505 0.020 -R6A HBD CBD single 1.089 0.010 0.989 0.005 -R6A CBC CBB single 1.532 0.020 1.532 0.020 -R6A HBC CBC single 1.089 0.010 0.989 0.005 -R6A HBC1 CBC single 1.089 0.010 0.989 0.005 -R6A CBB NBA single 1.419 0.020 1.419 0.020 -R6A HBB CBB single 1.089 0.010 0.989 0.005 -R6A HBB1 CBB single 1.089 0.010 0.989 0.005 -R6A HBE0 CBE single 1.089 0.010 0.989 0.005 -R6A HBD0 CBD single 1.089 0.010 0.989 0.005 +R6A NAD RU SING n 2.07 0.06 2.07 0.06 +R6A NAA RU SING n 2.07 0.06 2.07 0.06 +R6A RU NCL SING n 2.07 0.06 2.07 0.06 +R6A RU NCA SING n 2.07 0.06 2.07 0.06 +R6A RU NBL SING n 2.07 0.06 2.07 0.06 +R6A RU NBA SING n 2.07 0.06 2.07 0.06 +R6A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R6A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R6A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R6A CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R6A CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R6A CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R6A CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R6A CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R6A CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R6A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R6A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R6A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R6A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R6A CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 +R6A CL1 CL0 SINGLE n 1.524 0.0119 1.524 0.0119 +R6A CAK CAJ SINGLE y 1.434 0.0100 1.434 0.0100 +R6A CAK CAB SINGLE y 1.413 0.0100 1.413 0.0100 +R6A CAK CA0 DOUBLE y 1.437 0.0102 1.437 0.0102 +R6A CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 +R6A CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 +R6A CAB NAA SINGLE y 1.357 0.0117 1.357 0.0117 +R6A CAC CAH SINGLE y 1.411 0.0106 1.411 0.0106 +R6A CAC NAD SINGLE y 1.358 0.0123 1.358 0.0123 +R6A CAH CAI SINGLE y 1.430 0.0157 1.430 0.0157 +R6A CAH CAG DOUBLE y 1.402 0.0145 1.402 0.0145 +R6A CA0 CAM SINGLE y 1.372 0.0129 1.372 0.0129 +R6A CA0 CL5 SINGLE n 1.510 0.0100 1.510 0.0100 +R6A CAG CAF SINGLE y 1.357 0.0130 1.357 0.0130 +R6A CAF CAE DOUBLE y 1.402 0.0103 1.402 0.0103 +R6A CAE NAD SINGLE y 1.325 0.0104 1.325 0.0104 +R6A NAA CAN SINGLE y 1.325 0.0103 1.325 0.0103 +R6A CAN CAM DOUBLE y 1.403 0.0100 1.403 0.0100 +R6A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R6A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R6A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R6A CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R6A CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R6A CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R6A CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R6A CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R6A CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R6A CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R6A CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R6A CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R6A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R6A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R6A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R6A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R6A CL0 CL5 SINGLE n 1.527 0.0100 1.527 0.0100 +R6A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R6A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R6A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R6A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R6A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R6A CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R6A CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R6A CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R6A CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R6A CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R6A CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R6A CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R6A CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R6A CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R6A CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R6A CL4 HL61 SINGLE n 1.092 0.0100 0.983 0.0200 +R6A CL4 HL62 SINGLE n 1.092 0.0100 0.983 0.0200 +R6A CL3 HL51 SINGLE n 1.092 0.0100 0.982 0.0161 +R6A CL3 HL52 SINGLE n 1.092 0.0100 0.982 0.0161 +R6A CL2 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 +R6A CL2 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 +R6A CL1 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R6A CL1 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R6A CAJ HAJ SINGLE n 1.085 0.0150 0.937 0.0105 +R6A CAI HAI SINGLE n 1.085 0.0150 0.942 0.0181 +R6A CAG HAG SINGLE n 1.085 0.0150 0.941 0.0175 +R6A CAF HAF SINGLE n 1.085 0.0150 0.941 0.0183 +R6A CAE HAE SINGLE n 1.085 0.0150 0.942 0.0200 +R6A CAN HAN SINGLE n 1.085 0.0150 0.948 0.0194 +R6A CAM HAM SINGLE n 1.085 0.0150 0.943 0.0169 +R6A CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 +R6A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R6A CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 +R6A CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R6A CCI HCI SINGLE n 1.085 0.0150 0.947 0.0200 +R6A CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R6A CCH HCH SINGLE n 1.085 0.0150 0.948 0.0129 +R6A CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R6A CCE HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CCD HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CCC HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CCB HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CBK HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CL0 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R6A CL0 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R6A CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CL5 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 +R6A CL5 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 +R6A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R6A CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R6A CBE HBE SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R6A CBD HBD SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R6A CBC HBC SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R6A CBB HBB SINGLE n 1.092 0.0100 0.957 0.0111 +R6A CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -419,259 +544,247 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R6A HM13 CM1 HM12 109.440 3.000 -R6A HM13 CM1 HM11 109.469 3.000 -R6A HM12 CM1 HM11 109.463 3.000 -R6A HM13 CM1 NNG 109.470 3.000 -R6A HM12 CM1 NNG 109.517 3.000 -R6A HM11 CM1 NNG 109.468 3.000 -R6A CM1 NNG CM2 120.023 3.000 -R6A CM1 NNG CNE 119.987 3.000 -R6A CM2 NNG CNE 119.990 3.000 -R6A NNG CM2 HM21 109.447 3.000 -R6A NNG CM2 HM22 109.459 3.000 -R6A NNG CM2 HM23 109.456 3.000 -R6A HM21 CM2 HM22 109.520 3.000 -R6A HM21 CM2 HM23 109.442 3.000 -R6A HM22 CM2 HM23 109.503 3.000 -R6A NNG CNE CND 120.035 3.000 -R6A NNG CNE CNF 120.039 3.000 -R6A CND CNE CNF 119.925 3.000 -R6A CNE CND HND 119.979 3.000 -R6A CNE CND CNC 120.049 3.000 -R6A HND CND CNC 119.972 3.000 -R6A CND CNC HNC 119.974 3.000 -R6A CND CNC CNB 120.096 3.000 -R6A HNC CNC CNB 119.929 3.000 -R6A CNC CNB HNB 119.887 3.000 -R6A CNC CNB CNA 120.089 3.000 -R6A HNB CNB CNA 120.024 3.000 -R6A CNB CNA CNF 119.973 3.000 -R6A CNB CNA OL5 120.000 3.000 -R6A CNF CNA OL5 120.027 3.000 -R6A CNA CNF HNF 120.069 3.000 -R6A CNA CNF CNE 119.864 3.000 -R6A HNF CNF CNE 120.063 3.000 -R6A CNA OL5 CL4 106.771 3.000 -R6A OL5 CL4 HL61 109.495 3.000 -R6A OL5 CL4 HL62 109.510 3.000 -R6A OL5 CL4 CL3 109.462 3.000 -R6A HL61 CL4 HL62 109.454 3.000 -R6A HL61 CL4 CL3 109.474 3.000 -R6A HL62 CL4 CL3 109.432 3.000 -R6A CL4 CL3 HL51 109.474 3.000 -R6A CL4 CL3 HL52 109.444 3.000 -R6A CL4 CL3 CL2 109.484 3.000 -R6A HL51 CL3 HL52 109.444 3.000 -R6A HL51 CL3 CL2 109.495 3.000 -R6A HL52 CL3 CL2 109.487 3.000 -R6A CL3 CL2 HL41 109.495 3.000 -R6A CL3 CL2 HL42 109.420 3.000 -R6A CL3 CL2 CL1 109.457 3.000 -R6A HL41 CL2 HL42 109.512 3.000 -R6A HL41 CL2 CL1 109.486 3.000 -R6A HL42 CL2 CL1 109.457 3.000 -R6A CL2 CL1 HL31 109.486 3.000 -R6A CL2 CL1 HL32 109.499 3.000 -R6A CL2 CL1 CL0 109.480 3.000 -R6A HL31 CL1 HL32 109.451 3.000 -R6A HL31 CL1 CL0 109.460 3.000 -R6A HL32 CL1 CL0 109.450 3.000 -R6A CL1 CL0 HL21 109.460 3.000 -R6A CL1 CL0 HL22 109.501 3.000 -R6A CL1 CL0 CL5 109.480 3.000 -R6A HL21 CL0 HL22 109.454 3.000 -R6A HL21 CL0 CL5 109.441 3.000 -R6A HL22 CL0 CL5 109.492 3.000 -R6A CL0 CL5 HL11 109.481 3.000 -R6A CL0 CL5 HL12 109.533 3.000 -R6A CL0 CL5 CA0 109.463 3.000 -R6A HL11 CL5 HL12 109.470 3.000 -R6A HL11 CL5 CA0 109.399 3.000 -R6A HL12 CL5 CA0 109.481 3.000 -R6A CL5 CA0 CAK 121.148 3.000 -R6A CL5 CA0 CAM 119.485 3.000 -R6A CAK CA0 CAM 119.366 3.000 -R6A CA0 CAK CAJ 122.359 3.000 -R6A CA0 CAK CAB 118.181 3.000 -R6A CAJ CAK CAB 119.460 3.000 -R6A CA0 CAM HAM 119.223 3.000 -R6A CA0 CAM CAN 121.768 3.000 -R6A HAM CAM CAN 119.009 3.000 -R6A CAM CAN HAN 117.616 3.000 -R6A CAM CAN NAA 121.933 3.000 -R6A HAN CAN NAA 120.444 3.000 -R6A CAN NAA CAB 118.706 3.000 -R6A CAN NAA RU 133.175 3.000 -R6A CAB NAA RU 108.119 3.000 -R6A NAA CAB CAK 119.894 3.000 -R6A NAA CAB CAC 119.733 3.000 -R6A CAK CAB CAC 120.373 3.000 -R6A NAA RU NBA 93.535 3.000 -R6A NAA RU NCA 94.547 3.000 -R6A NAA RU NAD 83.832 3.000 -R6A NAA RU NCL 95.465 3.000 -R6A NAA RU NBL 174.559 3.000 -R6A NBA RU NCA 171.509 3.000 -R6A NBA RU NAD 90.331 3.000 -R6A NCA RU NAD 93.119 3.000 -R6A NCL RU NBL 87.347 3.000 -R6A NBA RU NCL 100.690 3.000 -R6A NCA RU NCL 75.952 3.000 -R6A NAD RU NCL 168.979 3.000 -R6A NBA RU NBL 81.349 3.000 -R6A NCA RU NBL 90.652 3.000 -R6A NAD RU NBL 94.296 3.000 -R6A RU NBA CBB 115.031 3.000 -R6A RU NBA CBF 107.764 3.000 -R6A CBB NBA CBF 113.725 3.000 -R6A NBA CBB HBB 108.664 3.000 -R6A NBA CBB HBB1 113.735 3.000 -R6A NBA CBB CBC 112.781 3.000 -R6A HBB CBB HBB1 105.600 3.000 -R6A HBB CBB CBC 106.305 3.000 -R6A HBB1 CBB CBC 109.241 3.000 -R6A CBB CBC HBC 108.771 3.000 -R6A CBB CBC HBC1 108.882 3.000 -R6A CBB CBC CBD 112.703 3.000 -R6A HBC CBC HBC1 108.924 3.000 -R6A HBC CBC CBD 108.737 3.000 -R6A HBC1 CBC CBD 108.761 3.000 -R6A CBC CBD HBD 119.969 3.000 -R6A CBC CBD HBD0 109.470 3.000 -R6A CBC CBD CBE 119.189 3.000 -R6A HBD CBD HBD0 107.900 3.000 -R6A HBD CBD CBE 120.841 3.000 -R6A HBD0 CBD CBE 109.470 3.000 -R6A CBD CBE HBE0 109.470 3.000 -R6A CBD CBE HBE 123.160 3.000 -R6A CBD CBE CBF 114.043 3.000 -R6A HBE0 CBE HBE 107.900 3.000 -R6A HBE0 CBE CBF 109.470 3.000 -R6A HBE CBE CBF 122.797 3.000 -R6A NBA CBF HBF 110.381 3.000 -R6A NBA CBF CBG 106.110 3.000 -R6A NBA CBF CBE 107.225 3.000 -R6A HBF CBF CBG 108.207 3.000 -R6A HBF CBF CBE 109.779 3.000 -R6A CBG CBF CBE 115.055 3.000 -R6A CBF CBG HBG 108.186 3.000 -R6A CBF CBG CBH 114.370 3.000 -R6A CBF CBG NBL 103.574 3.000 -R6A HBG CBG CBH 109.934 3.000 -R6A HBG CBG NBL 111.254 3.000 -R6A CBH CBG NBL 109.394 3.000 -R6A CBG CBH HBH 109.988 3.000 -R6A CBG CBH HBH1 110.008 3.000 -R6A CBG CBH CBI 107.640 3.000 -R6A HBH CBH HBH1 109.994 3.000 -R6A HBH CBH CBI 109.535 3.000 -R6A HBH1 CBH CBI 109.639 3.000 -R6A CBH CBI HBI 109.141 3.000 -R6A CBH CBI HBI1 109.464 3.000 -R6A CBH CBI CBJ 109.779 3.000 -R6A HBI CBI HBI1 109.330 3.000 -R6A HBI CBI CBJ 109.402 3.000 -R6A HBI1 CBI CBJ 109.710 3.000 -R6A CBI CBJ HBJ 109.212 3.000 -R6A CBI CBJ HBJ1 109.360 3.000 -R6A CBI CBJ CBK 110.820 3.000 -R6A HBJ CBJ HBJ1 108.973 3.000 -R6A HBJ CBJ CBK 109.119 3.000 -R6A HBJ1 CBJ CBK 109.328 3.000 -R6A CBJ CBK HBK1 107.576 3.000 -R6A CBJ CBK HBK 109.943 3.000 -R6A CBJ CBK NBL 110.006 3.000 -R6A HBK1 CBK HBK 107.185 3.000 -R6A HBK1 CBK NBL 108.986 3.000 -R6A HBK CBK NBL 112.962 3.000 -R6A CBG NBL RU 105.010 3.000 -R6A CBG NBL CBK 110.550 3.000 -R6A RU NBL CBK 110.253 3.000 -R6A RU NCA CCB 109.989 3.000 -R6A RU NCA CCF 104.863 3.000 -R6A CCB NCA CCF 104.216 3.000 -R6A NCA CCB HCB 110.056 3.000 -R6A NCA CCB HCB1 109.767 3.000 -R6A NCA CCB CCC 108.154 3.000 -R6A HCB CCB HCB1 109.911 3.000 -R6A HCB CCB CCC 109.555 3.000 -R6A HCB1 CCB CCC 109.370 3.000 -R6A CCB CCC HCC 109.163 3.000 -R6A CCB CCC HCC1 109.190 3.000 -R6A CCB CCC CCD 111.456 3.000 -R6A HCC CCC HCC1 108.871 3.000 -R6A HCC CCC CCD 109.083 3.000 -R6A HCC1 CCC CCD 109.038 3.000 -R6A CCC CCD HCD 109.524 3.000 -R6A CCC CCD HCD1 109.362 3.000 -R6A CCC CCD CCE 109.419 3.000 -R6A HCD CCD HCD1 109.729 3.000 -R6A HCD CCD CCE 109.454 3.000 -R6A HCD1 CCD CCE 109.339 3.000 -R6A CCD CCE HCE1 110.151 3.000 -R6A CCD CCE HCE 110.031 3.000 -R6A CCD CCE CCF 105.352 3.000 -R6A HCE1 CCE HCE 111.570 3.000 -R6A HCE1 CCE CCF 109.700 3.000 -R6A HCE CCE CCF 109.852 3.000 -R6A NCA CCF HCF 106.808 3.000 -R6A NCA CCF CCG 112.474 3.000 -R6A NCA CCF CCE 107.268 3.000 -R6A HCF CCF CCG 105.539 3.000 -R6A HCF CCF CCE 105.963 3.000 -R6A CCG CCF CCE 118.054 3.000 -R6A CCF CCG HCG 105.941 3.000 -R6A CCF CCG CCH 117.339 3.000 -R6A CCF CCG NCL 111.506 3.000 -R6A HCG CCG CCH 105.688 3.000 -R6A HCG CCG NCL 107.681 3.000 -R6A CCH CCG NCL 108.127 3.000 -R6A CCG CCH HCH 109.743 3.000 -R6A CCG CCH CCI 105.659 3.000 -R6A HCH CCH CCI 110.080 3.000 -R6A CCH CCI HCI 109.530 3.000 -R6A CCH CCI CCJ 108.953 3.000 -R6A HCI CCI CCJ 109.610 3.000 -R6A CCI CCJ HCJ 109.189 3.000 -R6A CCI CCJ HCJ1 109.460 3.000 -R6A CCI CCJ CCK 110.748 3.000 -R6A HCJ CCJ HCJ1 109.540 3.000 -R6A HCJ CCJ CCK 108.826 3.000 -R6A HCJ1 CCJ CCK 109.059 3.000 -R6A CCJ CCK HCK1 108.507 3.000 -R6A CCJ CCK HCK 107.525 3.000 -R6A CCJ CCK NCL 108.630 3.000 -R6A HCK1 CCK HCK 110.324 3.000 -R6A HCK1 CCK NCL 110.668 3.000 -R6A HCK CCK NCL 111.082 3.000 -R6A CCG NCL RU 105.352 3.000 -R6A CCG NCL CCK 106.444 3.000 -R6A RU NCL CCK 112.591 3.000 -R6A RU NAD CAC 107.875 3.000 -R6A RU NAD CAE 133.097 3.000 -R6A CAC NAD CAE 119.027 3.000 -R6A NAD CAC CAB 120.003 3.000 -R6A NAD CAC CAH 119.470 3.000 -R6A CAB CAC CAH 120.521 3.000 -R6A NAD CAE HAE 120.563 3.000 -R6A NAD CAE CAF 121.912 3.000 -R6A HAE CAE CAF 117.497 3.000 -R6A CAE CAF HAF 118.983 3.000 -R6A CAE CAF CAG 121.598 3.000 -R6A HAF CAF CAG 119.419 3.000 -R6A CAF CAG HAG 120.327 3.000 -R6A CAF CAG CAH 119.293 3.000 -R6A HAG CAG CAH 120.381 3.000 -R6A CAG CAH CAI 121.868 3.000 -R6A CAG CAH CAC 118.529 3.000 -R6A CAI CAH CAC 119.602 3.000 -R6A CAH CAI HAI 120.077 3.000 -R6A CAH CAI CAJ 119.861 3.000 -R6A HAI CAI CAJ 120.062 3.000 -R6A CAI CAJ HAJ 118.897 3.000 -R6A CAI CAJ CAK 120.101 3.000 -R6A HAJ CAJ CAK 121.001 3.000 +R6A NNG CM2 HM23 109.603 1.50 +R6A NNG CM2 HM22 109.603 1.50 +R6A NNG CM2 HM21 109.603 1.50 +R6A HM23 CM2 HM22 109.349 2.63 +R6A HM23 CM2 HM21 109.349 2.63 +R6A HM22 CM2 HM21 109.349 2.63 +R6A CM2 NNG CM1 117.772 3.00 +R6A CM2 NNG CNE 121.114 1.50 +R6A CM1 NNG CNE 121.114 1.50 +R6A NNG CM1 HM13 109.603 1.50 +R6A NNG CM1 HM12 109.603 1.50 +R6A NNG CM1 HM11 109.603 1.50 +R6A HM13 CM1 HM12 109.349 2.63 +R6A HM13 CM1 HM11 109.349 2.63 +R6A HM12 CM1 HM11 109.349 2.63 +R6A NNG CNE CNF 120.863 1.50 +R6A NNG CNE CND 121.345 1.50 +R6A CNF CNE CND 117.792 1.50 +R6A CNE CNF CNA 120.025 1.50 +R6A CNE CNF HNF 119.499 1.50 +R6A CNA CNF HNF 120.476 1.50 +R6A CNF CNA CNB 120.701 1.50 +R6A CNF CNA OL5 118.898 3.00 +R6A CNB CNA OL5 120.402 3.00 +R6A CNA CNB CNC 119.561 1.50 +R6A CNA CNB HNB 120.159 1.50 +R6A CNC CNB HNB 120.280 1.50 +R6A CNB CNC CND 121.431 1.50 +R6A CNB CNC HNC 119.241 1.50 +R6A CND CNC HNC 119.328 1.50 +R6A CNE CND CNC 120.490 1.50 +R6A CNE CND HND 119.529 1.50 +R6A CNC CND HND 119.981 1.50 +R6A CNA OL5 CL4 118.039 1.50 +R6A OL5 CL4 CL3 108.096 3.00 +R6A OL5 CL4 HL61 109.949 1.50 +R6A OL5 CL4 HL62 109.949 1.50 +R6A CL3 CL4 HL61 110.112 1.50 +R6A CL3 CL4 HL62 110.112 1.50 +R6A HL61 CL4 HL62 108.429 1.50 +R6A CL4 CL3 CL2 113.160 3.00 +R6A CL4 CL3 HL51 108.920 1.50 +R6A CL4 CL3 HL52 108.920 1.50 +R6A CL2 CL3 HL51 108.918 1.50 +R6A CL2 CL3 HL52 108.918 1.50 +R6A HL51 CL3 HL52 107.780 1.50 +R6A CL3 CL2 CL1 113.373 3.00 +R6A CL3 CL2 HL41 108.850 1.50 +R6A CL3 CL2 HL42 108.850 1.50 +R6A CL1 CL2 HL41 108.648 1.50 +R6A CL1 CL2 HL42 108.648 1.50 +R6A HL41 CL2 HL42 107.566 1.82 +R6A CL2 CL1 CL0 114.536 3.00 +R6A CL2 CL1 HL31 108.648 1.50 +R6A CL2 CL1 HL32 108.648 1.50 +R6A CL0 CL1 HL31 108.566 1.50 +R6A CL0 CL1 HL32 108.566 1.50 +R6A HL31 CL1 HL32 107.566 1.82 +R6A CAJ CAK CAB 119.521 1.50 +R6A CAJ CAK CA0 121.748 1.50 +R6A CAB CAK CA0 118.730 1.93 +R6A CAK CAJ CAI 121.406 1.50 +R6A CAK CAJ HAJ 119.067 1.50 +R6A CAI CAJ HAJ 119.527 1.50 +R6A CAK CAB CAC 118.949 1.50 +R6A CAK CAB NAA 121.943 1.50 +R6A CAC CAB NAA 119.108 1.50 +R6A CAB CAC CAH 119.209 1.50 +R6A CAB CAC NAD 118.497 1.50 +R6A CAH CAC NAD 122.294 1.50 +R6A CAC CAH CAI 119.706 1.50 +R6A CAC CAH CAG 117.387 1.50 +R6A CAI CAH CAG 122.906 1.50 +R6A CAK CA0 CAM 118.661 1.50 +R6A CAK CA0 CL5 120.799 2.21 +R6A CAM CA0 CL5 120.540 3.00 +R6A CAJ CAI CAH 121.208 1.50 +R6A CAJ CAI HAI 119.614 1.50 +R6A CAH CAI HAI 119.178 1.50 +R6A CAH CAG CAF 119.906 1.50 +R6A CAH CAG HAG 119.879 1.50 +R6A CAF CAG HAG 120.215 1.50 +R6A CAG CAF CAE 118.847 1.50 +R6A CAG CAF HAF 120.684 1.50 +R6A CAE CAF HAF 120.469 1.50 +R6A CAF CAE NAD 124.025 1.50 +R6A CAF CAE HAE 118.192 1.50 +R6A NAD CAE HAE 117.783 1.50 +R6A CAC NAD CAE 117.541 1.50 +R6A CAB NAA CAN 117.118 1.50 +R6A NAA CAN CAM 124.049 1.50 +R6A NAA CAN HAN 117.817 1.50 +R6A CAM CAN HAN 118.133 1.50 +R6A CA0 CAM CAN 119.498 1.50 +R6A CA0 CAM HAM 119.803 1.50 +R6A CAN CAM HAM 120.699 1.50 +R6A CCK NCL CCG 111.133 2.52 +R6A NCL CCK CCJ 109.396 1.50 +R6A NCL CCK HCK 108.644 3.00 +R6A NCL CCK HCK1 108.644 3.00 +R6A CCJ CCK HCK 109.822 1.50 +R6A CCJ CCK HCK1 109.822 1.50 +R6A HCK CCK HCK1 108.110 1.50 +R6A CCK CCJ CCI 110.905 3.00 +R6A CCK CCJ HCJ 109.796 1.50 +R6A CCK CCJ HCJ1 109.796 1.50 +R6A CCI CCJ HCJ 109.138 2.11 +R6A CCI CCJ HCJ1 109.138 2.11 +R6A HCJ CCJ HCJ1 107.785 1.50 +R6A CCJ CCI CCH 122.775 3.00 +R6A CCJ CCI HCI 118.914 1.50 +R6A CCH CCI HCI 118.311 3.00 +R6A NCL CCG CCH 113.561 3.00 +R6A NCL CCG CCF 109.378 3.00 +R6A NCL CCG HCG 108.335 2.43 +R6A CCH CCG CCF 111.831 3.00 +R6A CCH CCG HCG 108.545 2.95 +R6A CCF CCG HCG 108.654 1.87 +R6A CCI CCH CCG 122.933 2.58 +R6A CCI CCH HCH 118.761 3.00 +R6A CCG CCH HCH 118.306 2.82 +R6A CCG CCF CCE 112.583 3.00 +R6A CCG CCF NCA 109.378 3.00 +R6A CCG CCF HCF 109.196 1.50 +R6A CCE CCF NCA 111.943 3.00 +R6A CCE CCF HCF 108.939 1.69 +R6A NCA CCF HCF 108.335 2.43 +R6A CCF CCE CCD 111.291 3.00 +R6A CCF CCE HCE 109.153 1.50 +R6A CCF CCE HCE1 109.153 1.50 +R6A CCD CCE HCE 109.626 1.50 +R6A CCD CCE HCE1 109.626 1.50 +R6A HCE CCE HCE1 108.240 1.50 +R6A CCE CCD CCC 111.225 1.74 +R6A CCE CCD HCD 109.323 1.50 +R6A CCE CCD HCD1 109.323 1.50 +R6A CCC CCD HCD 109.593 1.50 +R6A CCC CCD HCD1 109.593 1.50 +R6A HCD CCD HCD1 108.037 1.50 +R6A CCD CCC CCB 110.773 2.04 +R6A CCD CCC HCC 109.441 1.50 +R6A CCD CCC HCC1 109.441 1.50 +R6A CCB CCC HCC 108.527 1.50 +R6A CCB CCC HCC1 108.527 1.50 +R6A HCC CCC HCC1 107.996 1.76 +R6A CCC CCB NCA 111.177 1.81 +R6A CCC CCB HCB 109.642 1.50 +R6A CCC CCB HCB1 109.642 1.50 +R6A NCA CCB HCB 108.644 3.00 +R6A NCA CCB HCB1 108.644 3.00 +R6A HCB CCB HCB1 108.110 1.50 +R6A CCF NCA CCB 111.133 2.52 +R6A CBK NBL CBG 111.133 2.52 +R6A NBL CBK CBJ 111.177 1.81 +R6A NBL CBK HBK 108.644 3.00 +R6A NBL CBK HBK1 108.644 3.00 +R6A CBJ CBK HBK 109.642 1.50 +R6A CBJ CBK HBK1 109.642 1.50 +R6A HBK CBK HBK1 108.110 1.50 +R6A CL1 CL0 CL5 113.614 2.15 +R6A CL1 CL0 HL21 108.817 1.50 +R6A CL1 CL0 HL22 108.817 1.50 +R6A CL5 CL0 HL21 109.132 1.50 +R6A CL5 CL0 HL22 109.132 1.50 +R6A HL21 CL0 HL22 107.589 2.31 +R6A CBK CBJ CBI 110.773 2.04 +R6A CBK CBJ HBJ 108.527 1.50 +R6A CBK CBJ HBJ1 108.527 1.50 +R6A CBI CBJ HBJ 109.441 1.50 +R6A CBI CBJ HBJ1 109.441 1.50 +R6A HBJ CBJ HBJ1 107.996 1.76 +R6A CBJ CBI CBH 111.225 1.74 +R6A CBJ CBI HBI 109.593 1.50 +R6A CBJ CBI HBI1 109.593 1.50 +R6A CBH CBI HBI 109.323 1.50 +R6A CBH CBI HBI1 109.323 1.50 +R6A HBI CBI HBI1 108.037 1.50 +R6A CA0 CL5 CL0 115.409 3.00 +R6A CA0 CL5 HL11 108.183 3.00 +R6A CA0 CL5 HL12 108.183 3.00 +R6A CL0 CL5 HL11 108.607 2.79 +R6A CL0 CL5 HL12 108.607 2.79 +R6A HL11 CL5 HL12 107.721 3.00 +R6A NBL CBG CBH 111.943 3.00 +R6A NBL CBG CBF 109.378 3.00 +R6A NBL CBG HBG 108.335 2.43 +R6A CBH CBG CBF 112.583 3.00 +R6A CBH CBG HBG 108.939 1.69 +R6A CBF CBG HBG 109.106 1.60 +R6A CBI CBH CBG 111.291 3.00 +R6A CBI CBH HBH 109.626 1.50 +R6A CBI CBH HBH1 109.626 1.50 +R6A CBG CBH HBH 109.153 1.50 +R6A CBG CBH HBH1 109.153 1.50 +R6A HBH CBH HBH1 108.240 1.50 +R6A CBG CBF CBE 112.583 3.00 +R6A CBG CBF NBA 109.378 3.00 +R6A CBG CBF HBF 109.106 1.60 +R6A CBE CBF NBA 111.943 3.00 +R6A CBE CBF HBF 108.939 1.69 +R6A NBA CBF HBF 108.335 2.43 +R6A CBF CBE CBD 111.291 3.00 +R6A CBF CBE HBE 109.153 1.50 +R6A CBF CBE HBE1 109.153 1.50 +R6A CBD CBE HBE 109.626 1.50 +R6A CBD CBE HBE1 109.626 1.50 +R6A HBE CBE HBE1 108.240 1.50 +R6A CBE CBD CBC 111.225 1.74 +R6A CBE CBD HBD 109.323 1.50 +R6A CBE CBD HBD1 109.323 1.50 +R6A CBC CBD HBD 109.593 1.50 +R6A CBC CBD HBD1 109.593 1.50 +R6A HBD CBD HBD1 108.037 1.50 +R6A CBD CBC CBB 110.773 2.04 +R6A CBD CBC HBC 109.441 1.50 +R6A CBD CBC HBC1 109.441 1.50 +R6A CBB CBC HBC 108.527 1.50 +R6A CBB CBC HBC1 108.527 1.50 +R6A HBC CBC HBC1 107.996 1.76 +R6A CBC CBB NBA 111.177 1.81 +R6A CBC CBB HBB 109.642 1.50 +R6A CBC CBB HBB1 109.642 1.50 +R6A NBA CBB HBB 108.644 3.00 +R6A NBA CBB HBB1 108.644 3.00 +R6A HBB CBB HBB1 108.110 1.50 +R6A CBF NBA CBB 111.133 2.52 +R6A NBL RU NAD 90.003 2.689 +R6A NBL RU NAA 90.003 2.689 +R6A NBL RU NCL 180.0 3.121 +R6A NBL RU NCA 90.003 2.689 +R6A NBL RU NBA 90.003 2.689 +R6A NAD RU NAA 90.003 2.689 +R6A NAD RU NCL 90.003 2.689 +R6A NAD RU NCA 180.0 3.121 +R6A NAD RU NBA 90.003 2.689 +R6A NAA RU NCL 90.003 2.689 +R6A NAA RU NCA 90.003 2.689 +R6A NAA RU NBA 180.0 3.121 +R6A NCL RU NCA 90.003 2.689 +R6A NCL RU NBA 90.003 2.689 +R6A NCA RU NBA 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -683,71 +796,85 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R6A var_1 HM11 CM1 NNG CNE -179.966 20.000 3 -R6A var_2 CM1 NNG CM2 HM23 -29.955 20.000 3 -R6A var_3 CM1 NNG CNE CND 180.000 20.000 3 -R6A CONST_1 NNG CNE CNF CNA 179.683 0.000 0 -R6A CONST_2 NNG CNE CND CNC 180.000 0.000 0 -R6A CONST_3 CNE CND CNC CNB -0.020 0.000 0 -R6A CONST_4 CND CNC CNB CNA 0.020 0.000 0 -R6A CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R6A CONST_6 CNB CNA CNF CNE 0.641 0.000 0 -R6A var_4 CNB CNA OL5 CL4 -0.040 20.000 3 -R6A var_5 CNA OL5 CL4 CL3 179.980 20.000 3 -R6A var_6 OL5 CL4 CL3 CL2 179.972 20.000 3 -R6A var_7 CL4 CL3 CL2 CL1 180.000 20.000 3 -R6A var_8 CL3 CL2 CL1 CL0 -179.972 20.000 3 -R6A var_9 CL2 CL1 CL0 CL5 -179.944 20.000 3 -R6A var_10 CL1 CL0 CL5 CA0 -179.972 20.000 3 -R6A var_11 CL0 CL5 CA0 CAM -85.554 20.000 2 -R6A CONST_7 CL5 CA0 CAK CAJ 0.515 0.000 0 -R6A CONST_8 CA0 CAK CAJ CAI 177.805 0.000 0 -R6A CONST_9 CA0 CAK CAB NAA 1.881 0.000 0 -R6A CONST_10 CL5 CA0 CAM CAN 178.814 0.000 0 -R6A CONST_11 CA0 CAM CAN NAA -0.946 0.000 0 -R6A CONST_12 CAM CAN NAA RU -176.101 0.000 0 -R6A CONST_13 CAN NAA CAB CAK -4.413 0.000 0 -R6A CONST_14 NAA CAB CAC NAD -0.495 0.000 0 -R6A CONST_15 CAN NAA RU NAD -174.460 0.000 0 -R6A var_12 NAA RU NCL CCG 47.762 20.000 3 -R6A var_13 NAA RU NBL CBG -4.320 20.000 3 -R6A var_14 NAA RU NBA CBF 171.183 20.000 3 -R6A var_15 RU NBA CBB CBC 149.095 20.000 3 -R6A var_16 NBA CBB CBC CBD 26.119 20.000 3 -R6A var_17 CBB CBC CBD CBE -39.657 20.000 3 -R6A var_18 CBC CBD CBE CBF -0.964 20.000 3 -R6A var_19 RU NBA CBF CBG 43.158 20.000 3 -R6A var_20 NBA CBF CBE CBD 51.895 20.000 3 -R6A var_21 NBA CBF CBG NBL -65.458 20.000 3 -R6A var_22 CBF CBG CBH CBI 177.709 20.000 3 -R6A var_23 CBG CBH CBI CBJ -57.311 20.000 3 -R6A var_24 CBH CBI CBJ CBK 54.524 20.000 3 -R6A var_25 CBI CBJ CBK NBL -55.836 20.000 3 -R6A var_26 CBF CBG NBL RU 53.537 20.000 3 -R6A var_27 CBG NBL CBK CBJ 60.721 20.000 3 -R6A var_28 NAA RU NCA CCF -49.378 20.000 3 -R6A var_29 RU NCA CCB CCC -179.727 20.000 3 -R6A var_30 NCA CCB CCC CCD 58.063 20.000 3 -R6A var_31 CCB CCC CCD CCE -52.037 20.000 3 -R6A var_32 CCC CCD CCE CCF 56.291 20.000 3 -R6A var_33 RU NCA CCF CCG -36.965 20.000 3 -R6A var_34 NCA CCF CCE CCD -69.373 20.000 3 -R6A var_35 NCA CCF CCG NCL -0.185 20.000 3 -R6A var_36 CCF CCG CCH CCI -165.495 20.000 3 -R6A var_37 CCG CCH CCI CCJ -58.078 20.000 3 -R6A var_38 CCH CCI CCJ CCK 54.605 20.000 3 -R6A var_39 CCI CCJ CCK NCL -58.507 20.000 3 -R6A var_40 CCF CCG NCL RU 37.462 20.000 3 -R6A var_41 CCG NCL CCK CCJ 65.553 20.000 3 -R6A CONST_16 NAA RU NAD CAE 174.061 0.000 0 -R6A CONST_17 RU NAD CAC CAB 5.093 0.000 0 -R6A CONST_18 NAD CAC CAH CAG -1.539 0.000 0 -R6A CONST_19 RU NAD CAE CAF 175.577 0.000 0 -R6A CONST_20 NAD CAE CAF CAG 1.988 0.000 0 -R6A CONST_21 CAE CAF CAG CAH 1.052 0.000 0 -R6A CONST_22 CAF CAG CAH CAI 178.882 0.000 0 -R6A CONST_23 CAG CAH CAI CAJ -177.817 0.000 0 -R6A CONST_24 CAH CAI CAJ CAK 0.138 0.000 0 +R6A sp2_sp3_25 CM1 NNG CM2 HM23 0.000 20.0 6 +R6A sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 +R6A sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 +R6A sp3_sp3_139 CL0 CL1 CL2 CL3 180.000 10.0 3 +R6A sp3_sp3_148 CL5 CL0 CL1 CL2 180.000 10.0 3 +R6A const_17 CAI CAJ CAK CAB 0.000 0.0 1 +R6A const_20 HAJ CAJ CAK CA0 0.000 0.0 1 +R6A const_sp2_sp2_1 CAC CAB CAK CAJ 0.000 0.0 1 +R6A const_sp2_sp2_4 NAA CAB CAK CA0 0.000 0.0 1 +R6A const_85 CAM CA0 CAK CAB 0.000 0.0 1 +R6A const_88 CL5 CA0 CAK CAJ 0.000 0.0 1 +R6A const_21 CAH CAI CAJ CAK 0.000 0.0 1 +R6A const_24 HAI CAI CAJ HAJ 0.000 0.0 1 +R6A const_33 CAK CAB CAC CAH 0.000 0.0 1 +R6A const_36 NAA CAB CAC NAD 0.000 0.0 1 +R6A const_sp2_sp2_5 CAK CAB NAA CAN 0.000 0.0 1 +R6A const_29 CAB CAC CAH CAI 0.000 0.0 1 +R6A const_32 NAD CAC CAH CAG 0.000 0.0 1 +R6A const_89 CAH CAC NAD CAE 0.000 0.0 1 +R6A const_25 CAC CAH CAI CAJ 0.000 0.0 1 +R6A const_28 CAG CAH CAI HAI 0.000 0.0 1 +R6A const_37 CAF CAG CAH CAC 0.000 0.0 1 +R6A const_40 HAG CAG CAH CAI 0.000 0.0 1 +R6A const_13 CAK CA0 CAM CAN 0.000 0.0 1 +R6A const_16 CL5 CA0 CAM HAM 0.000 0.0 1 +R6A sp2_sp3_38 CAK CA0 CL5 CL0 -90.000 20.0 6 +R6A sp2_sp3_31 CM2 NNG CM1 HM13 0.000 20.0 6 +R6A sp2_sp2_75 CNF CNE NNG CM2 180.000 5.0 2 +R6A sp2_sp2_78 CND CNE NNG CM1 180.000 5.0 2 +R6A const_41 CAE CAF CAG CAH 0.000 0.0 1 +R6A const_44 HAF CAF CAG HAG 0.000 0.0 1 +R6A const_45 NAD CAE CAF CAG 0.000 0.0 1 +R6A const_48 HAE CAE CAF HAF 0.000 0.0 1 +R6A const_49 CAF CAE NAD CAC 0.000 0.0 1 +R6A const_sp2_sp2_7 CAM CAN NAA CAB 0.000 0.0 1 +R6A const_sp2_sp2_9 CA0 CAM CAN NAA 0.000 0.0 1 +R6A const_12 HAM CAM CAN HAN 0.000 0.0 1 +R6A sp2_sp3_10 CCG NCL CCK CCJ 0.000 20.0 6 +R6A sp2_sp3_43 CCK NCL CCG CCH 0.000 20.0 6 +R6A sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 +R6A sp2_sp3_13 CCH CCI CCJ CCK 0.000 20.0 6 +R6A sp2_sp2_51 CCG CCH CCI CCJ 0.000 5.0 1 +R6A sp2_sp2_54 HCH CCH CCI HCI 0.000 5.0 1 +R6A sp2_sp3_19 CCI CCH CCG NCL 0.000 20.0 6 +R6A sp3_sp3_157 CCE CCF CCG NCL 180.000 10.0 3 +R6A sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 +R6A sp2_sp3_47 CCB NCA CCF CCG 120.000 20.0 6 +R6A sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 +R6A sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 +R6A sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 +R6A sp2_sp3_7 CCF NCA CCB CCC 0.000 20.0 6 +R6A const_55 CND CNE CNF CNA 0.000 0.0 1 +R6A const_58 NNG CNE CNF HNF 0.000 0.0 1 +R6A const_79 CNC CND CNE CNF 0.000 0.0 1 +R6A const_82 HND CND CNE NNG 0.000 0.0 1 +R6A sp2_sp3_4 CBG NBL CBK CBJ 0.000 20.0 6 +R6A sp2_sp3_49 CBK NBL CBG CBH 0.000 20.0 6 +R6A sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 +R6A sp3_sp3_166 CL1 CL0 CL5 CA0 180.000 10.0 3 +R6A sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 +R6A sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 +R6A sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 +R6A sp3_sp3_175 CBE CBF CBG NBL 180.000 10.0 3 +R6A sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 +R6A sp2_sp3_53 CBB NBA CBF CBG 120.000 20.0 6 +R6A sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 +R6A const_59 CNB CNA CNF CNE 0.000 0.0 1 +R6A const_62 OL5 CNA CNF HNF 0.000 0.0 1 +R6A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 +R6A sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 +R6A sp2_sp3_1 CBF NBA CBB CBC 0.000 20.0 6 +R6A const_63 CNF CNA CNB CNC 0.000 0.0 1 +R6A const_66 OL5 CNA CNB HNB 0.000 0.0 1 +R6A sp2_sp2_83 CNF CNA OL5 CL4 180.000 5.0 2 +R6A const_67 CNA CNB CNC CND 0.000 0.0 1 +R6A const_70 HNB CNB CNC HNC 0.000 0.0 1 +R6A const_71 CNB CNC CND CNE 0.000 0.0 1 +R6A const_74 HNC CNC CND HND 0.000 0.0 1 +R6A sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -757,72 +884,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R6A chir_01 NCL RU CCK CCG negativ . . . . . -R6A chir_02 CCG NCL CCH CCF positiv . . . . . -R6A chir_03 CCF CCG CCE NCA positiv . . . . . -R6A chir_04 NCA RU CCF CCB negativ . . . . . -R6A chir_05 NBL RU CBK CBG negativ . . . . . -R6A chir_06 CBG NBL CBH CBF positiv . . . . . -R6A chir_07 CBF CBG CBE NBA negativ . . . . . -R6A chir_08 NBA RU CBF CBB positiv . . . . . -R6A chir_09 RU NAA NBL NCA cross4 NCL NBA NAD . . +R6A chir_1 CCG NCL CCF CCH positive +R6A chir_2 CCF NCA CCG CCE negative +R6A chir_3 CBG NBL CBF CBH positive +R6A chir_4 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R6A plan-1 NNG 0.020 -R6A plan-1 CM2 0.020 -R6A plan-1 CM1 0.020 -R6A plan-1 CNE 0.020 -R6A plan-2 CNE 0.020 -R6A plan-2 NNG 0.020 -R6A plan-2 CNF 0.020 -R6A plan-2 CND 0.020 -R6A plan-2 CNA 0.020 -R6A plan-2 CNB 0.020 -R6A plan-2 CNC 0.020 -R6A plan-2 HNF 0.020 -R6A plan-2 OL5 0.020 -R6A plan-2 HNB 0.020 -R6A plan-2 HNC 0.020 -R6A plan-2 HND 0.020 -R6A plan-3 CAK 0.020 -R6A plan-3 CAJ 0.020 +R6A plan-1 CA0 0.020 +R6A plan-1 CAB 0.020 +R6A plan-1 CAC 0.020 +R6A plan-1 CAG 0.020 +R6A plan-1 CAH 0.020 +R6A plan-1 CAI 0.020 +R6A plan-1 CAJ 0.020 +R6A plan-1 CAK 0.020 +R6A plan-1 HAI 0.020 +R6A plan-1 HAJ 0.020 +R6A plan-1 NAA 0.020 +R6A plan-1 NAD 0.020 +R6A plan-2 CA0 0.020 +R6A plan-2 CAB 0.020 +R6A plan-2 CAC 0.020 +R6A plan-2 CAJ 0.020 +R6A plan-2 CAK 0.020 +R6A plan-2 CAM 0.020 +R6A plan-2 CAN 0.020 +R6A plan-2 CL5 0.020 +R6A plan-2 HAM 0.020 +R6A plan-2 HAN 0.020 +R6A plan-2 NAA 0.020 R6A plan-3 CAB 0.020 -R6A plan-3 CA0 0.020 -R6A plan-3 NAA 0.020 -R6A plan-3 CAN 0.020 -R6A plan-3 CAM 0.020 -R6A plan-3 CAI 0.020 -R6A plan-3 HAJ 0.020 R6A plan-3 CAC 0.020 -R6A plan-3 CAH 0.020 -R6A plan-3 NAD 0.020 -R6A plan-3 CAG 0.020 -R6A plan-3 CAF 0.020 R6A plan-3 CAE 0.020 -R6A plan-3 CL5 0.020 -R6A plan-3 HAI 0.020 -R6A plan-3 HAG 0.020 -R6A plan-3 HAF 0.020 +R6A plan-3 CAF 0.020 +R6A plan-3 CAG 0.020 +R6A plan-3 CAH 0.020 +R6A plan-3 CAI 0.020 R6A plan-3 HAE 0.020 -R6A plan-3 RU 0.020 -R6A plan-3 HAN 0.020 -R6A plan-3 HAM 0.020 -R6A plan-4 CCI 0.020 -R6A plan-4 CCJ 0.020 -R6A plan-4 CCH 0.020 -R6A plan-4 HCI 0.020 -R6A plan-4 HCH 0.020 -R6A plan-5 CCH 0.020 -R6A plan-5 CCI 0.020 -R6A plan-5 CCG 0.020 -R6A plan-5 HCH 0.020 -R6A plan-5 HCI 0.020 +R6A plan-3 HAF 0.020 +R6A plan-3 HAG 0.020 +R6A plan-3 NAD 0.020 +R6A plan-4 CNA 0.020 +R6A plan-4 CNB 0.020 +R6A plan-4 CNC 0.020 +R6A plan-4 CND 0.020 +R6A plan-4 CNE 0.020 +R6A plan-4 CNF 0.020 +R6A plan-4 HNB 0.020 +R6A plan-4 HNC 0.020 +R6A plan-4 HND 0.020 +R6A plan-4 HNF 0.020 +R6A plan-4 NNG 0.020 +R6A plan-4 OL5 0.020 +R6A plan-5 CM1 0.020 +R6A plan-5 CM2 0.020 +R6A plan-5 CNE 0.020 +R6A plan-5 NNG 0.020 +R6A plan-6 CCH 0.020 +R6A plan-6 CCI 0.020 +R6A plan-6 CCJ 0.020 +R6A plan-6 HCI 0.020 +R6A plan-7 CCG 0.020 +R6A plan-7 CCH 0.020 +R6A plan-7 CCI 0.020 +R6A plan-7 HCH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R6A ring-1 CAK YES +R6A ring-1 CAJ YES +R6A ring-1 CAB YES +R6A ring-1 CAC YES +R6A ring-1 CAH YES +R6A ring-1 CAI YES +R6A ring-2 CAK YES +R6A ring-2 CAB YES +R6A ring-2 CA0 YES +R6A ring-2 NAA YES +R6A ring-2 CAN YES +R6A ring-2 CAM YES +R6A ring-3 CAC YES +R6A ring-3 CAH YES +R6A ring-3 CAG YES +R6A ring-3 CAF YES +R6A ring-3 CAE YES +R6A ring-3 NAD YES +R6A ring-4 NCL NO +R6A ring-4 CCK NO +R6A ring-4 CCJ NO +R6A ring-4 CCI NO +R6A ring-4 CCG NO +R6A ring-4 CCH NO +R6A ring-5 CCF NO +R6A ring-5 CCE NO +R6A ring-5 CCD NO +R6A ring-5 CCC NO +R6A ring-5 CCB NO +R6A ring-5 NCA NO +R6A ring-6 CNE YES +R6A ring-6 CNF YES +R6A ring-6 CNA YES +R6A ring-6 CNB YES +R6A ring-6 CNC YES +R6A ring-6 CND YES +R6A ring-7 NBL NO +R6A ring-7 CBK NO +R6A ring-7 CBJ NO +R6A ring-7 CBI NO +R6A ring-7 CBG NO +R6A ring-7 CBH NO +R6A ring-8 CBF NO +R6A ring-8 CBE NO +R6A ring-8 CBD NO +R6A ring-8 CBC NO +R6A ring-8 CBB NO +R6A ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R6A acedrg 290 "dictionary generator" +R6A acedrg_database 12 "data source" +R6A rdkit 2019.09.1 "Chemoinformatics tool" +R6A servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R6A servalcat 0.4.62 'optimization tool' diff --git a/r/R7U.cif b/r/R7U.cif index 525c7f916e..ca85d95bc9 100644 --- a/r/R7U.cif +++ b/r/R7U.cif @@ -7,139 +7,141 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R7U R7U 'RUTHENIUM WIRE, 7 CARBON LINKER ' NON-POLYMER 121 56 . +R7U R7U "RUTHENIUM WIRE, 7 CARBON LINKER" NON-POLYMER 120 55 . data_comp_R7U + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R7U CM1 C CH3 0.000 0.105 0.074 -0.051 -R7U HM13 H H 0.000 -0.377 -0.070 -1.017 -R7U HM12 H H 0.000 -0.369 0.903 0.473 -R7U HM11 H H 0.000 1.161 0.292 -0.199 -R7U NNG N N 0.000 -0.032 -1.140 0.743 -R7U CM2 C CH3 0.000 1.152 -1.875 1.215 -R7U HM21 H H 0.000 2.056 -1.367 0.877 -R7U HM22 H H 0.000 1.145 -1.916 2.306 -R7U HM23 H H 0.000 1.135 -2.890 0.814 -R7U CNE C CR6 0.000 -1.314 -1.605 1.053 -R7U CND C CR16 0.000 -1.450 -2.755 1.798 -R7U HND H H 0.000 -0.566 -3.278 2.132 -R7U CNC C CR16 0.000 -2.682 -3.247 2.124 -R7U HNC H H 0.000 -2.706 -4.154 2.712 -R7U CNB C CR16 0.000 -3.875 -2.709 1.780 -R7U HNB H H 0.000 -4.812 -3.155 2.081 -R7U CNA C CR6 0.000 -3.825 -1.576 1.036 -R7U CNF C CR16 0.000 -2.556 -1.052 0.700 -R7U HNF H H 0.000 -2.540 -0.143 0.117 -R7U OL5 O O2 0.000 -4.955 -0.942 0.634 -R7U CL4 C CH2 0.000 -6.093 -1.662 1.107 -R7U HL71 H H 0.000 -6.092 -1.705 2.197 -R7U HL72 H H 0.000 -6.097 -2.675 0.705 -R7U CL3 C CH2 0.000 -7.337 -0.915 0.626 -R7U HL61 H H 0.000 -7.378 -0.873 -0.463 -R7U HL62 H H 0.000 -7.373 0.097 1.029 -R7U CL2 C CH2 0.000 -8.525 -1.717 1.151 -R7U HL51 H H 0.000 -8.488 -1.755 2.240 -R7U HL52 H H 0.000 -8.487 -2.730 0.751 -R7U CL1 C CH2 0.000 -9.814 -1.045 0.710 -R7U HL41 H H 0.000 -9.885 -0.998 -0.377 -R7U HL42 H H 0.000 -9.899 -0.039 1.122 -R7U CL0 C CH2 0.000 -10.941 -1.918 1.259 -R7U HL31 H H 0.000 -10.898 -1.969 2.346 -R7U HL32 H H 0.000 -10.887 -2.925 0.847 -R7U CL5 C CH2 0.000 -12.243 -1.265 0.832 -R7U HL21 H H 0.000 -12.291 -1.227 -0.256 -R7U HL22 H H 0.000 -12.290 -0.253 1.232 -R7U CL6 C CH2 0.000 -13.418 -2.081 1.367 -R7U HL11 H H 0.000 -13.407 -2.082 2.457 -R7U HL12 H H 0.000 -13.356 -3.107 1.003 -R7U CA0 C CR6 0.000 -14.685 -1.452 0.879 -R7U CAK C CR66 0.000 -15.456 -1.804 -0.210 -R7U CAM C CR16 0.000 -15.301 -0.497 1.684 -R7U HAM H H 0.000 -14.982 -0.387 2.713 -R7U CAN C CR16 0.000 -16.281 0.291 1.212 -R7U HAN H H 0.000 -16.405 1.247 1.703 -R7U NAA N NR6 0.000 -17.139 0.025 0.186 -R7U CAB C CR66 0.000 -16.672 -1.034 -0.603 -R7U RU RU RU 0.000 -19.040 0.557 -0.322 -R7U NBA N NT 0.000 -19.968 -0.977 0.728 -R7U CBB C CH2 0.000 -19.224 -1.641 1.724 -R7U HBK H H 0.000 -18.569 -0.929 2.220 -R7U HBB1 H H 0.000 -18.624 -2.423 1.264 -R7U CBC C CH2 0.000 -20.160 -2.252 2.733 -R7U HBJ H H 0.000 -20.161 -1.565 3.583 -R7U HBC1 H H 0.000 -19.695 -3.196 3.029 -R7U CBD C CH2 0.000 -21.558 -2.502 2.296 -R7U HBI H H 0.000 -22.125 -2.311 3.209 -R7U HBD0 H H 0.000 -21.550 -3.575 2.091 -R7U CBE C CH2 0.000 -22.113 -1.872 1.298 -R7U HBE0 H H 0.000 -23.122 -1.637 1.520 -R7U HBH H H 0.000 -22.075 -2.460 0.418 -R7U CBF C CH1 0.000 -21.350 -0.626 1.092 -R7U HBF H H 0.000 -21.310 -0.109 2.054 -R7U CBG C CH1 0.000 -21.932 0.311 0.116 -R7U HBG H H 0.000 -21.873 1.282 0.650 -R7U CBH C CH2 0.000 -23.400 0.219 -0.236 -R7U HBE H H 0.000 -24.009 0.014 0.636 -R7U HBH1 H H 0.000 -23.585 -0.537 -0.989 -R7U CBI C CH2 0.000 -23.757 1.606 -0.799 -R7U HBD H H 0.000 -23.527 2.387 -0.078 -R7U HBI1 H H 0.000 -24.811 1.657 -1.063 -R7U CBJ C CH2 0.000 -22.923 1.798 -2.029 -R7U HBC H H 0.000 -23.136 2.789 -2.439 -R7U HBJ1 H H 0.000 -23.205 1.035 -2.759 -R7U CBK C CH2 0.000 -21.444 1.683 -1.721 -R7U HBK1 H H 0.000 -21.183 2.581 -1.131 -R7U HBB H H 0.000 -20.924 1.721 -2.697 -R7U NBL N NT 0.000 -21.045 0.519 -1.016 -R7U NCA N NT 0.000 -18.315 2.201 -1.352 -R7U CCB C CH2 0.000 -18.627 2.311 -2.722 -R7U HCK H H 0.000 -19.688 2.540 -2.856 -R7U HCB1 H H 0.000 -18.388 1.382 -3.246 -R7U CCC C CH2 0.000 -17.780 3.455 -3.293 -R7U HCJ H H 0.000 -18.119 3.642 -4.306 -R7U HCC1 H H 0.000 -16.748 3.120 -3.314 -R7U CCD C CH2 0.000 -17.882 4.733 -2.478 -R7U HCI H H 0.000 -18.896 5.121 -2.539 -R7U HCD1 H H 0.000 -17.188 5.471 -2.874 -R7U CCE C CH2 0.000 -17.536 4.436 -1.024 -R7U HCE1 H H 0.000 -17.597 5.312 -0.392 -R7U HCH H H 0.000 -16.563 3.978 -0.910 -R7U CCF C CH1 0.000 -18.614 3.444 -0.623 -R7U HCF H H 0.000 -19.609 3.826 -0.917 -R7U CCG C CH1 0.000 -18.577 3.199 0.843 -R7U HCG H H 0.000 -17.559 2.847 1.036 -R7U CCH C C1 0.000 -18.746 4.399 1.763 -R7U HCE H H 0.000 -18.997 5.400 1.424 -R7U CCI C C1 0.000 -18.516 4.016 3.232 -R7U HCD H H 0.000 -17.900 4.562 3.944 -R7U CCJ C CH2 0.000 -19.288 2.758 3.517 -R7U HCC H H 0.000 -20.343 3.026 3.576 -R7U HCJ1 H H 0.000 -18.956 2.382 4.485 -R7U CCK C CH2 0.000 -19.094 1.676 2.454 -R7U HCK1 H H 0.000 -19.711 0.838 2.765 -R7U HCB H H 0.000 -18.046 1.393 2.505 -R7U NCL N NT 0.000 -19.423 2.040 1.119 -R7U NAD N NR6 0.000 -18.628 -0.743 -1.861 -R7U CAC C CR66 0.000 -17.400 -1.380 -1.650 -R7U CAE C CR16 0.000 -19.271 -1.157 -3.021 -R7U HAE H H 0.000 -20.280 -0.804 -3.192 -R7U CAF C CR16 0.000 -18.720 -1.972 -3.952 -R7U HAF H H 0.000 -19.216 -2.063 -4.910 -R7U CAG C CR16 0.000 -17.550 -2.700 -3.746 -R7U HAG H H 0.000 -17.186 -3.429 -4.453 -R7U CAH C CR66 0.000 -16.899 -2.416 -2.573 -R7U CAI C CR16 0.000 -15.656 -3.066 -2.267 -R7U HAI H H 0.000 -15.254 -3.792 -2.959 -R7U CAJ C CR16 0.000 -14.984 -2.790 -1.142 -R7U HAJ H H 0.000 -14.068 -3.321 -0.931 +R7U RU RU RU RU 6.00 7.397 13.711 26.870 +R7U CM2 CM2 C CH3 0 3.417 -0.079 26.369 +R7U NNG NNG N NH0 0 2.930 0.906 25.405 +R7U CM1 CM1 C CH3 0 1.694 1.644 25.655 +R7U CNE CNE C CR6 0 3.644 1.139 24.248 +R7U CNF CNF C CR16 0 4.664 2.110 24.211 +R7U CNA CNA C CR6 0 5.373 2.351 23.039 +R7U CNB CNB C CR16 0 5.104 1.617 21.893 +R7U CNC CNC C CR16 0 4.108 0.665 21.917 +R7U CND CND C CR16 0 3.382 0.418 23.068 +R7U OL5 OL5 O O 0 6.371 3.299 23.051 +R7U CL4 CL4 C CH2 0 6.062 4.667 22.705 +R7U CL3 CL3 C CH2 0 7.363 5.424 22.487 +R7U CL2 CL2 C CH2 0 7.925 6.195 23.686 +R7U CL1 CL1 C CH2 0 9.339 6.755 23.509 +R7U CAK CAK C CR66 0 10.169 11.306 24.431 +R7U CAJ CAJ C CR16 0 10.493 11.184 23.038 +R7U CAB CAB C CR66 0 9.191 12.256 24.828 +R7U CAC CAC C CR66 0 8.514 13.066 23.827 +R7U CAH CAH C CR66 0 8.874 12.876 22.470 +R7U CA0 CA0 C CR6 0 10.813 10.507 25.447 +R7U CAI CAI C CR16 0 9.889 11.942 22.115 +R7U CAG CAG C CR16 0 8.224 13.637 21.500 +R7U CAF CAF C CR16 0 7.254 14.497 21.866 +R7U CAE CAE C CR16 0 6.926 14.606 23.222 +R7U NAD NAD N NRD6 -1 7.503 13.924 24.211 +R7U NAA NAA N NRD6 -1 8.866 12.444 26.130 +R7U CAN CAN C CR16 0 9.425 11.642 27.022 +R7U CAM CAM C CR16 0 10.398 10.678 26.739 +R7U NCL NCL N NRD6 -1 8.753 14.179 29.017 +R7U CCK CCK C CH2 0 9.774 13.546 29.921 +R7U CCJ CCJ C CH2 0 11.183 13.711 29.366 +R7U CCI CCI C CR16 0 11.478 15.065 28.869 +R7U CCG CCG C CH1 0 9.092 15.692 28.912 +R7U CCH CCH C CR16 0 10.538 15.951 28.593 +R7U CCF CCF C CH1 0 8.080 16.498 28.076 +R7U CCE CCE C CH2 0 8.268 18.000 27.861 +R7U CCD CCD C CH2 0 7.093 18.667 27.095 +R7U CCC CCC C CH2 0 6.704 17.879 25.850 +R7U CCB CCB C CH2 0 6.591 16.413 26.158 +R7U NCA NCA N NRD6 -1 7.877 15.856 26.735 +R7U NBL NBL N NRD6 -1 6.276 11.575 26.793 +R7U CBK CBK C CH2 0 6.341 10.658 25.601 +R7U CL0 CL0 C CH2 0 9.890 7.637 24.634 +R7U CBJ CBJ C CH2 0 5.056 9.945 25.274 +R7U CBI CBI C CH2 0 3.887 10.912 25.147 +R7U CL6 CL6 C CH2 0 11.809 9.397 25.168 +R7U CL5 CL5 C CH2 0 11.356 8.087 24.502 +R7U CBG CBG C CH1 0 5.034 12.423 26.853 +R7U CBH CBH C CH2 0 3.732 11.762 26.409 +R7U CBF CBF C CH1 0 4.857 13.017 28.273 +R7U CBE CBE C CH2 0 5.454 12.240 29.442 +R7U CBD CBD C CH2 0 5.246 12.949 30.795 +R7U CBC CBC C CH2 0 5.602 14.430 30.722 +R7U CBB CBB C CH2 0 4.989 15.113 29.525 +R7U NBA NBA N NRD6 -1 5.353 14.425 28.220 +R7U HM23 HM23 H H 0 2.749 -0.249 27.059 +R7U HM22 HM22 H H 0 4.231 0.251 26.788 +R7U HM21 HM21 H H 0 3.614 -0.913 25.909 +R7U HM13 HM13 H H 0 1.429 1.568 26.590 +R7U HM12 HM12 H H 0 0.984 1.288 25.092 +R7U HM11 HM11 H H 0 1.826 2.584 25.442 +R7U HNF HNF H H 0 4.855 2.605 24.989 +R7U HNB HNB H H 0 5.591 1.778 21.099 +R7U HNC HNC H H 0 3.919 0.174 21.136 +R7U HND HND H H 0 2.705 -0.238 23.065 +R7U HL71 HL71 H H 0 5.537 5.084 23.426 +R7U HL72 HL72 H H 0 5.523 4.688 21.883 +R7U HL61 HL61 H H 0 7.224 6.063 21.753 +R7U HL62 HL62 H H 0 8.044 4.783 22.184 +R7U HL51 HL51 H H 0 7.925 5.603 24.470 +R7U HL52 HL52 H H 0 7.318 6.941 23.888 +R7U HL41 HL41 H H 0 9.360 7.278 22.677 +R7U HL42 HL42 H H 0 9.952 5.997 23.385 +R7U HAJ HAJ H H 0 11.154 10.580 22.765 +R7U HAI HAI H H 0 10.105 11.824 21.206 +R7U HAG HAG H H 0 8.452 13.535 20.592 +R7U HAF HAF H H 0 6.800 15.011 21.221 +R7U HAE HAE H H 0 6.252 15.213 23.445 +R7U HAN HAN H H 0 9.178 11.753 27.915 +R7U HAM HAM H H 0 10.782 10.166 27.431 +R7U HCB HCB H H 0 9.565 12.598 30.007 +R7U HCK1 HCK1 H H 0 9.723 13.944 30.814 +R7U HCC HCC H H 0 11.321 13.087 28.631 +R7U HCJ1 HCJ1 H H 0 11.834 13.492 30.059 +R7U HCD HCD H H 0 12.380 15.313 28.722 +R7U HCG HCG H H 0 9.010 16.043 29.835 +R7U HCE HCE H H 0 10.820 16.780 28.228 +R7U HCF HCF H H 0 7.233 16.413 28.546 +R7U HCH HCH H H 0 9.098 18.148 27.354 +R7U HCE1 HCE1 H H 0 8.369 18.435 28.737 +R7U HCI HCI H H 0 7.353 19.577 26.834 +R7U HCD1 HCD1 H H 0 6.316 18.736 27.692 +R7U HCJ HCJ H H 0 7.362 18.002 25.169 +R7U HCC1 HCC1 H H 0 5.863 18.190 25.519 +R7U HCK HCK H H 0 6.383 15.946 25.362 +R7U HCB1 HCB1 H H 0 5.854 16.282 26.752 +R7U HBB HBB H H 0 7.029 10.015 25.766 +R7U HBK1 HBK1 H H 0 6.605 11.183 24.846 +R7U HL31 HL31 H H 0 9.797 7.148 25.481 +R7U HL32 HL32 H H 0 9.316 8.429 24.697 +R7U HBC HBC H H 0 4.875 9.306 25.962 +R7U HBJ1 HBJ1 H H 0 5.170 9.473 24.452 +R7U HBD HBD H H 0 3.059 10.407 24.995 +R7U HBI1 HBI1 H H 0 4.027 11.502 24.373 +R7U HL11 HL11 H H 0 12.261 9.144 25.999 +R7U HL12 HL12 H H 0 12.513 9.777 24.604 +R7U HL21 HL21 H H 0 11.572 8.148 23.545 +R7U HL22 HL22 H H 0 11.920 7.361 24.847 +R7U HBG HBG H H 0 5.208 13.166 26.225 +R7U HBE HBE H H 0 3.393 11.190 27.135 +R7U HBH1 HBH1 H H 0 3.062 12.464 26.241 +R7U HBF HBF H H 0 3.884 13.094 28.449 +R7U HBH HBH H H 0 6.420 12.121 29.295 +R7U HBE1 HBE1 H H 0 5.040 11.347 29.476 +R7U HBI HBI H H 0 5.804 12.512 31.475 +R7U HBD1 HBD1 H H 0 4.308 12.851 31.068 +R7U HBJ HBJ H H 0 6.551 14.527 30.676 +R7U HBC1 HBC1 H H 0 5.298 14.870 31.513 +R7U HBK HBK H H 0 5.296 16.017 29.486 +R7U HBB1 HBB1 H H 0 4.037 15.139 29.624 loop_ _chem_comp_tree.comp_id @@ -147,279 +149,405 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R7U CM1 n/a NNG START -R7U HM13 CM1 . . -R7U HM12 CM1 . . -R7U HM11 CM1 . . -R7U NNG CM1 CNE . -R7U CM2 NNG HM23 . -R7U HM21 CM2 . . -R7U HM22 CM2 . . -R7U HM23 CM2 . . -R7U CNE NNG CND . -R7U CND CNE CNC . -R7U HND CND . . -R7U CNC CND CNB . -R7U HNC CNC . . -R7U CNB CNC CNA . -R7U HNB CNB . . -R7U CNA CNB OL5 . -R7U CNF CNA HNF . -R7U HNF CNF . . -R7U OL5 CNA CL4 . -R7U CL4 OL5 CL3 . -R7U HL71 CL4 . . -R7U HL72 CL4 . . -R7U CL3 CL4 CL2 . -R7U HL61 CL3 . . -R7U HL62 CL3 . . -R7U CL2 CL3 CL1 . -R7U HL51 CL2 . . -R7U HL52 CL2 . . -R7U CL1 CL2 CL0 . -R7U HL41 CL1 . . -R7U HL42 CL1 . . -R7U CL0 CL1 CL5 . -R7U HL31 CL0 . . -R7U HL32 CL0 . . -R7U CL5 CL0 CL6 . -R7U HL21 CL5 . . -R7U HL22 CL5 . . -R7U CL6 CL5 CA0 . -R7U HL11 CL6 . . -R7U HL12 CL6 . . -R7U CA0 CL6 CAM . -R7U CAK CA0 . . -R7U CAM CA0 CAN . -R7U HAM CAM . . -R7U CAN CAM NAA . -R7U HAN CAN . . -R7U NAA CAN RU . -R7U CAB NAA . . -R7U RU NAA NAD . -R7U NBA RU CBF . -R7U CBB NBA CBC . -R7U HBK CBB . . -R7U HBB1 CBB . . -R7U CBC CBB CBD . -R7U HBJ CBC . . -R7U HBC1 CBC . . -R7U CBD CBC CBE . -R7U HBI CBD . . -R7U HBD0 CBD . . -R7U CBE CBD HBH . -R7U HBE0 CBE . . -R7U HBH CBE . . -R7U CBF NBA CBG . -R7U HBF CBF . . -R7U CBG CBF NBL . -R7U HBG CBG . . -R7U CBH CBG CBI . -R7U HBE CBH . . -R7U HBH1 CBH . . -R7U CBI CBH CBJ . -R7U HBD CBI . . -R7U HBI1 CBI . . -R7U CBJ CBI CBK . -R7U HBC CBJ . . -R7U HBJ1 CBJ . . -R7U CBK CBJ HBB . -R7U HBK1 CBK . . -R7U HBB CBK . . -R7U NBL CBG . . -R7U NCA RU CCF . -R7U CCB NCA CCC . -R7U HCK CCB . . -R7U HCB1 CCB . . -R7U CCC CCB CCD . -R7U HCJ CCC . . -R7U HCC1 CCC . . -R7U CCD CCC CCE . -R7U HCI CCD . . -R7U HCD1 CCD . . -R7U CCE CCD HCH . -R7U HCE1 CCE . . -R7U HCH CCE . . -R7U CCF NCA CCG . -R7U HCF CCF . . -R7U CCG CCF NCL . -R7U HCG CCG . . -R7U CCH CCG CCI . -R7U HCE CCH . . -R7U CCI CCH CCJ . -R7U HCD CCI . . -R7U CCJ CCI CCK . -R7U HCC CCJ . . -R7U HCJ1 CCJ . . -R7U CCK CCJ HCB . -R7U HCK1 CCK . . -R7U HCB CCK . . -R7U NCL CCG . . -R7U NAD RU CAE . -R7U CAC NAD . . -R7U CAE NAD CAF . -R7U HAE CAE . . -R7U CAF CAE CAG . -R7U HAF CAF . . -R7U CAG CAF CAH . -R7U HAG CAG . . -R7U CAH CAG CAI . -R7U CAI CAH CAJ . -R7U HAI CAI . . -R7U CAJ CAI HAJ . -R7U HAJ CAJ . END -R7U CNE CNF . ADD -R7U CAK CAJ . ADD -R7U CAK CAB . ADD -R7U CAB CAC . ADD -R7U CAC CAH . ADD -R7U RU NCL . ADD -R7U RU NBL . ADD -R7U NCL CCK . ADD -R7U CCF CCE . ADD -R7U NBL CBK . ADD -R7U CBF CBE . ADD +R7U CM1 n/a NNG START +R7U HM13 CM1 . . +R7U HM12 CM1 . . +R7U HM11 CM1 . . +R7U NNG CM1 CNE . +R7U CM2 NNG HM23 . +R7U HM21 CM2 . . +R7U HM22 CM2 . . +R7U HM23 CM2 . . +R7U CNE NNG CND . +R7U CND CNE CNC . +R7U HND CND . . +R7U CNC CND CNB . +R7U HNC CNC . . +R7U CNB CNC CNA . +R7U HNB CNB . . +R7U CNA CNB OL5 . +R7U CNF CNA HNF . +R7U HNF CNF . . +R7U OL5 CNA CL4 . +R7U CL4 OL5 CL3 . +R7U HL71 CL4 . . +R7U HL72 CL4 . . +R7U CL3 CL4 CL2 . +R7U HL61 CL3 . . +R7U HL62 CL3 . . +R7U CL2 CL3 CL1 . +R7U HL51 CL2 . . +R7U HL52 CL2 . . +R7U CL1 CL2 CL0 . +R7U HL41 CL1 . . +R7U HL42 CL1 . . +R7U CL0 CL1 CL5 . +R7U HL31 CL0 . . +R7U HL32 CL0 . . +R7U CL5 CL0 CL6 . +R7U HL21 CL5 . . +R7U HL22 CL5 . . +R7U CL6 CL5 CA0 . +R7U HL11 CL6 . . +R7U HL12 CL6 . . +R7U CA0 CL6 CAM . +R7U CAK CA0 . . +R7U CAM CA0 CAN . +R7U HAM CAM . . +R7U CAN CAM NAA . +R7U HAN CAN . . +R7U NAA CAN RU . +R7U CAB NAA . . +R7U RU NAA NAD . +R7U NBA RU CBF . +R7U CBB NBA CBC . +R7U HBK CBB . . +R7U HBB1 CBB . . +R7U CBC CBB CBD . +R7U HBJ CBC . . +R7U HBC1 CBC . . +R7U CBD CBC CBE . +R7U HBI CBD . . +R7U HBD0 CBD . . +R7U CBE CBD HBH . +R7U HBE0 CBE . . +R7U HBH CBE . . +R7U CBF NBA CBG . +R7U HBF CBF . . +R7U CBG CBF NBL . +R7U HBG CBG . . +R7U CBH CBG CBI . +R7U HBE CBH . . +R7U HBH1 CBH . . +R7U CBI CBH CBJ . +R7U HBD CBI . . +R7U HBI1 CBI . . +R7U CBJ CBI CBK . +R7U HBC CBJ . . +R7U HBJ1 CBJ . . +R7U CBK CBJ HBB . +R7U HBK1 CBK . . +R7U HBB CBK . . +R7U NBL CBG . . +R7U NCA RU CCF . +R7U CCB NCA CCC . +R7U HCK CCB . . +R7U HCB1 CCB . . +R7U CCC CCB CCD . +R7U HCJ CCC . . +R7U HCC1 CCC . . +R7U CCD CCC CCE . +R7U HCI CCD . . +R7U HCD1 CCD . . +R7U CCE CCD HCH . +R7U HCE1 CCE . . +R7U HCH CCE . . +R7U CCF NCA CCG . +R7U HCF CCF . . +R7U CCG CCF NCL . +R7U HCG CCG . . +R7U CCH CCG CCI . +R7U HCE CCH . . +R7U CCI CCH CCJ . +R7U HCD CCI . . +R7U CCJ CCI CCK . +R7U HCC CCJ . . +R7U HCJ1 CCJ . . +R7U CCK CCJ HCB . +R7U HCK1 CCK . . +R7U HCB CCK . . +R7U NCL CCG . . +R7U NAD RU CAE . +R7U CAC NAD . . +R7U CAE NAD CAF . +R7U HAE CAE . . +R7U CAF CAE CAG . +R7U HAF CAF . . +R7U CAG CAF CAH . +R7U HAG CAG . . +R7U CAH CAG CAI . +R7U CAI CAH CAJ . +R7U HAI CAI . . +R7U CAJ CAI HAJ . +R7U HAJ CAJ . END +R7U CNE CNF . ADD +R7U CAK CAJ . ADD +R7U CAK CAB . ADD +R7U CAB CAC . ADD +R7U CAC CAH . ADD +R7U RU NCL . ADD +R7U RU NBL . ADD +R7U NCL CCK . ADD +R7U CCF CCE . ADD +R7U NBL CBK . ADD +R7U CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R7U CM2 C(NC[6a]C)(H)3 +R7U NNG N(C[6a]C[6a]2)(CH3)2 +R7U CM1 C(NC[6a]C)(H)3 +R7U CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R7U CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R7U CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R7U CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R7U CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R7U CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R7U OL5 O(C[6a]C[6a]2)(CCHH) +R7U CL4 C(OC[6a])(CCHH)(H)2 +R7U CL3 C(CCHH)(CHHO)(H)2 +R7U CL2 C(CCHH)2(H)2 +R7U CL1 C(CCHH)2(H)2 +R7U CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R7U CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R7U CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R7U CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +R7U CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R7U CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R7U CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R7U CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +R7U CAF C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R7U CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R7U NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R7U NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R7U CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +R7U CAM C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +R7U NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R7U CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R7U CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R7U CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R7U CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R7U CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R7U CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R7U CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R7U CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R7U CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R7U CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R7U NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R7U NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R7U CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R7U CL0 C(CCHH)2(H)2 +R7U CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R7U CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R7U CL6 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 +R7U CL5 C(CC[6a]HH)(CCHH)(H)2 +R7U CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R7U CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R7U CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R7U CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R7U CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R7U CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R7U CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R7U NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R7U HM23 H(CHHN) +R7U HM22 H(CHHN) +R7U HM21 H(CHHN) +R7U HM13 H(CHHN) +R7U HM12 H(CHHN) +R7U HM11 H(CHHN) +R7U HNF H(C[6a]C[6a]2) +R7U HNB H(C[6a]C[6a]2) +R7U HNC H(C[6a]C[6a]2) +R7U HND H(C[6a]C[6a]2) +R7U HL71 H(CCHO) +R7U HL72 H(CCHO) +R7U HL61 H(CCCH) +R7U HL62 H(CCCH) +R7U HL51 H(CCCH) +R7U HL52 H(CCCH) +R7U HL41 H(CCCH) +R7U HL42 H(CCCH) +R7U HAJ H(C[6a]C[6a,6a]C[6a]) +R7U HAI H(C[6a]C[6a,6a]C[6a]) +R7U HAG H(C[6a]C[6a,6a]C[6a]) +R7U HAF H(C[6a]C[6a]2) +R7U HAE H(C[6a]C[6a]N[6a]) +R7U HAN H(C[6a]C[6a]N[6a]) +R7U HAM H(C[6a]C[6a]2) +R7U HCB H(C[6]C[6]N[6]H) +R7U HCK1 H(C[6]C[6]N[6]H) +R7U HCC H(C[6]C[6]2H) +R7U HCJ1 H(C[6]C[6]2H) +R7U HCD H(C[6]C[6]2) +R7U HCG H(C[6]C[6]2N[6]) +R7U HCE H(C[6]C[6]2) +R7U HCF H(C[6]C[6]2N[6]) +R7U HCH H(C[6]C[6]2H) +R7U HCE1 H(C[6]C[6]2H) +R7U HCI H(C[6]C[6]2H) +R7U HCD1 H(C[6]C[6]2H) +R7U HCJ H(C[6]C[6]2H) +R7U HCC1 H(C[6]C[6]2H) +R7U HCK H(C[6]C[6]N[6]H) +R7U HCB1 H(C[6]C[6]N[6]H) +R7U HBB H(C[6]C[6]N[6]H) +R7U HBK1 H(C[6]C[6]N[6]H) +R7U HL31 H(CCCH) +R7U HL32 H(CCCH) +R7U HBC H(C[6]C[6]2H) +R7U HBJ1 H(C[6]C[6]2H) +R7U HBD H(C[6]C[6]2H) +R7U HBI1 H(C[6]C[6]2H) +R7U HL11 H(CC[6a]CH) +R7U HL12 H(CC[6a]CH) +R7U HL21 H(CCCH) +R7U HL22 H(CCCH) +R7U HBG H(C[6]C[6]2N[6]) +R7U HBE H(C[6]C[6]2H) +R7U HBH1 H(C[6]C[6]2H) +R7U HBF H(C[6]C[6]2N[6]) +R7U HBH H(C[6]C[6]2H) +R7U HBE1 H(C[6]C[6]2H) +R7U HBI H(C[6]C[6]2H) +R7U HBD1 H(C[6]C[6]2H) +R7U HBJ H(C[6]C[6]2H) +R7U HBC1 H(C[6]C[6]2H) +R7U HBK H(C[6]C[6]N[6]H) +R7U HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R7U CM2 NNG single 1.465 0.020 1.465 0.020 -R7U HM23 CM2 single 1.089 0.010 0.989 0.005 -R7U HM22 CM2 single 1.089 0.010 0.989 0.005 -R7U HM21 CM2 single 1.089 0.010 0.989 0.005 -R7U NNG CM1 single 1.465 0.020 1.465 0.020 -R7U CNE NNG single 1.397 0.020 1.397 0.020 -R7U HM13 CM1 single 1.089 0.010 0.989 0.005 -R7U HM12 CM1 single 1.089 0.010 0.989 0.005 -R7U HM11 CM1 single 1.089 0.010 0.989 0.005 -R7U CNE CNF single 1.387 0.020 1.387 0.020 -R7U CND CNE double 1.390 0.020 1.390 0.020 -R7U CNF CNA double 1.387 0.020 1.387 0.020 -R7U HNF CNF single 1.082 0.013 0.975 0.010 -R7U CNA CNB single 1.387 0.020 1.387 0.020 -R7U OL5 CNA single 1.359 0.020 1.359 0.020 -R7U CNB CNC double 1.382 0.020 1.382 0.020 -R7U HNB CNB single 1.082 0.013 0.975 0.010 -R7U CNC CND single 1.381 0.020 1.381 0.020 -R7U HNC CNC single 1.082 0.013 0.975 0.010 -R7U HND CND single 1.082 0.013 0.975 0.010 -R7U CL4 OL5 single 1.429 0.020 1.429 0.020 -R7U CL3 CL4 single 1.530 0.020 1.530 0.020 -R7U HL71 CL4 single 1.089 0.010 0.989 0.005 -R7U HL72 CL4 single 1.089 0.010 0.989 0.005 -R7U CL2 CL3 single 1.529 0.020 1.529 0.020 -R7U HL61 CL3 single 1.089 0.010 0.989 0.005 -R7U HL62 CL3 single 1.089 0.010 0.989 0.005 -R7U CL1 CL2 single 1.530 0.020 1.530 0.020 -R7U HL51 CL2 single 1.089 0.010 0.989 0.005 -R7U HL52 CL2 single 1.089 0.010 0.989 0.005 -R7U CL0 CL1 single 1.530 0.020 1.530 0.020 -R7U HL41 CL1 single 1.089 0.010 0.989 0.005 -R7U HL42 CL1 single 1.089 0.010 0.989 0.005 -R7U CAK CAJ single 1.459 0.020 1.459 0.020 -R7U CAK CAB single 1.470 0.020 1.470 0.020 -R7U CAK CA0 double 1.389 0.020 1.389 0.020 -R7U CAJ CAI double 1.355 0.020 1.355 0.020 -R7U HAJ CAJ single 1.082 0.013 0.975 0.010 -R7U CAB CAC double 1.322 0.020 1.322 0.020 -R7U CAB NAA single 1.400 0.020 1.400 0.020 -R7U CAC CAH single 1.468 0.020 1.468 0.020 -R7U CAC NAD single 1.394 0.020 1.394 0.020 -R7U CAI CAH single 1.457 0.020 1.457 0.020 -R7U CAH CAG double 1.388 0.020 1.388 0.020 -R7U CAM CA0 single 1.410 0.020 1.410 0.020 -R7U CA0 CL6 single 1.505 0.020 1.505 0.020 -R7U HAI CAI single 1.082 0.013 0.975 0.010 -R7U CAG CAF single 1.410 0.020 1.410 0.020 -R7U HAG CAG single 1.082 0.013 0.975 0.010 -R7U CAF CAE double 1.347 0.020 1.347 0.020 -R7U HAF CAF single 1.082 0.013 0.975 0.010 -R7U CAE NAD single 1.388 0.020 1.388 0.020 -R7U HAE CAE single 1.082 0.013 0.975 0.010 -R7U NAD RU single 2.038 0.020 2.038 0.020 -R7U NAA CAN single 1.385 0.020 1.385 0.020 -R7U RU NAA single 2.035 0.020 2.035 0.020 -R7U CAN CAM double 1.347 0.020 1.347 0.020 -R7U HAN CAN single 1.082 0.013 0.975 0.010 -R7U HAM CAM single 1.082 0.013 0.975 0.010 -R7U RU NCL single 2.116 0.020 2.116 0.020 -R7U NCA RU single 2.102 0.020 2.102 0.020 -R7U RU NBL single 2.124 0.020 2.124 0.020 -R7U NBA RU single 2.117 0.020 2.117 0.020 -R7U NCL CCK single 1.451 0.020 1.451 0.020 -R7U NCL CCG single 1.493 0.020 1.493 0.020 -R7U CCK CCJ single 1.538 0.020 1.538 0.020 -R7U HCB CCK single 1.089 0.010 0.989 0.005 -R7U HCK1 CCK single 1.089 0.010 0.989 0.005 -R7U CCJ CCI single 1.531 0.020 1.531 0.020 -R7U HCC CCJ single 1.089 0.010 0.989 0.005 -R7U HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R7U CCI CCH double 1.539 0.020 1.539 0.020 -R7U HCD CCI single 1.082 0.013 0.975 0.010 -R7U CCH CCG single 1.521 0.020 1.521 0.020 -R7U CCG CCF single 1.508 0.020 1.508 0.020 -R7U HCG CCG single 1.089 0.010 0.989 0.005 -R7U HCE CCH single 1.082 0.013 0.975 0.010 -R7U CCF CCE single 1.523 0.020 1.523 0.020 -R7U CCF NCA single 1.473 0.020 1.473 0.020 -R7U HCF CCF single 1.089 0.010 0.989 0.005 -R7U CCE CCD single 1.544 0.020 1.544 0.020 -R7U HCH CCE single 1.089 0.010 0.989 0.005 -R7U HCE1 CCE single 1.089 0.010 0.989 0.005 -R7U CCD CCC single 1.536 0.020 1.536 0.020 -R7U HCI CCD single 1.089 0.010 0.989 0.005 -R7U HCD1 CCD single 1.089 0.010 0.989 0.005 -R7U CCC CCB single 1.549 0.020 1.549 0.020 -R7U HCJ CCC single 1.089 0.010 0.989 0.005 -R7U HCC1 CCC single 1.089 0.010 0.989 0.005 -R7U CCB NCA single 1.443 0.020 1.443 0.020 -R7U HCK CCB single 1.089 0.010 0.989 0.005 -R7U HCB1 CCB single 1.089 0.010 0.989 0.005 -R7U NBL CBK single 1.441 0.020 1.441 0.020 -R7U NBL CBG single 1.483 0.020 1.483 0.020 -R7U CBK CBJ single 1.533 0.020 1.533 0.020 -R7U HBB CBK single 1.089 0.010 0.989 0.005 -R7U HBK1 CBK single 1.089 0.010 0.989 0.005 -R7U CL5 CL0 single 1.529 0.020 1.529 0.020 -R7U HL31 CL0 single 1.089 0.010 0.989 0.005 -R7U HL32 CL0 single 1.089 0.010 0.989 0.005 -R7U CBJ CBI single 1.529 0.020 1.529 0.020 -R7U HBC CBJ single 1.089 0.010 0.989 0.005 -R7U HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R7U CBI CBH single 1.544 0.020 1.544 0.020 -R7U HBD CBI single 1.089 0.010 0.989 0.005 -R7U HBI1 CBI single 1.089 0.010 0.989 0.005 -R7U CL6 CL5 single 1.530 0.020 1.530 0.020 -R7U HL11 CL6 single 1.089 0.010 0.989 0.005 -R7U HL12 CL6 single 1.089 0.010 0.989 0.005 -R7U HL21 CL5 single 1.089 0.010 0.989 0.005 -R7U HL22 CL5 single 1.089 0.010 0.989 0.005 -R7U CBH CBG single 1.520 0.020 1.520 0.020 -R7U CBG CBF single 1.499 0.020 1.499 0.020 -R7U HBG CBG single 1.089 0.010 0.989 0.005 -R7U HBE CBH single 1.089 0.010 0.989 0.005 -R7U HBH1 CBH single 1.089 0.010 0.989 0.005 -R7U CBF CBE single 1.508 0.020 1.508 0.020 -R7U CBF NBA single 1.486 0.020 1.486 0.020 -R7U HBF CBF single 1.089 0.010 0.989 0.005 -R7U CBE CBD single 1.326 0.020 1.326 0.020 -R7U HBH CBE single 1.089 0.010 0.989 0.005 -R7U CBD CBC single 1.503 0.020 1.503 0.020 -R7U HBI CBD single 1.089 0.010 0.989 0.005 -R7U CBC CBB single 1.530 0.020 1.530 0.020 -R7U HBJ CBC single 1.089 0.010 0.989 0.005 -R7U HBC1 CBC single 1.089 0.010 0.989 0.005 -R7U CBB NBA single 1.440 0.020 1.440 0.020 -R7U HBK CBB single 1.089 0.010 0.989 0.005 -R7U HBB1 CBB single 1.089 0.010 0.989 0.005 -R7U HBE0 CBE single 1.089 0.010 0.989 0.005 -R7U HBD0 CBD single 1.089 0.010 0.989 0.005 +R7U NAD RU SING n 2.07 0.06 2.07 0.06 +R7U NAA RU SING n 2.07 0.06 2.07 0.06 +R7U RU NCL SING n 2.07 0.06 2.07 0.06 +R7U RU NCA SING n 2.07 0.06 2.07 0.06 +R7U RU NBL SING n 2.07 0.06 2.07 0.06 +R7U RU NBA SING n 2.07 0.06 2.07 0.06 +R7U CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R7U NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R7U NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R7U CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R7U CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R7U CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R7U CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R7U CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R7U CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R7U CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R7U OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R7U CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R7U CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R7U CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 +R7U CL1 CL0 SINGLE n 1.523 0.0122 1.523 0.0122 +R7U CAK CAJ SINGLE y 1.434 0.0100 1.434 0.0100 +R7U CAK CAB SINGLE y 1.413 0.0100 1.413 0.0100 +R7U CAK CA0 DOUBLE y 1.437 0.0102 1.437 0.0102 +R7U CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 +R7U CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 +R7U CAB NAA SINGLE y 1.357 0.0117 1.357 0.0117 +R7U CAC CAH SINGLE y 1.411 0.0106 1.411 0.0106 +R7U CAC NAD SINGLE y 1.358 0.0123 1.358 0.0123 +R7U CAH CAI SINGLE y 1.430 0.0157 1.430 0.0157 +R7U CAH CAG DOUBLE y 1.402 0.0145 1.402 0.0145 +R7U CA0 CAM SINGLE y 1.372 0.0129 1.372 0.0129 +R7U CA0 CL6 SINGLE n 1.510 0.0100 1.510 0.0100 +R7U CAG CAF SINGLE y 1.357 0.0130 1.357 0.0130 +R7U CAF CAE DOUBLE y 1.402 0.0103 1.402 0.0103 +R7U CAE NAD SINGLE y 1.325 0.0104 1.325 0.0104 +R7U NAA CAN SINGLE y 1.325 0.0103 1.325 0.0103 +R7U CAN CAM DOUBLE y 1.403 0.0100 1.403 0.0100 +R7U NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R7U NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R7U CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R7U CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R7U CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R7U CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R7U CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R7U CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R7U CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R7U CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R7U CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R7U CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R7U CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R7U NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R7U NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R7U CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R7U CL0 CL5 SINGLE n 1.524 0.0119 1.524 0.0119 +R7U CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R7U CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R7U CL6 CL5 SINGLE n 1.527 0.0100 1.527 0.0100 +R7U CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R7U CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R7U CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R7U CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R7U CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R7U CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R7U CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R7U CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R7U CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R7U CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R7U CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R7U CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R7U CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R7U CL4 HL71 SINGLE n 1.092 0.0100 0.983 0.0200 +R7U CL4 HL72 SINGLE n 1.092 0.0100 0.983 0.0200 +R7U CL3 HL61 SINGLE n 1.092 0.0100 0.982 0.0161 +R7U CL3 HL62 SINGLE n 1.092 0.0100 0.982 0.0161 +R7U CL2 HL51 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CL2 HL52 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CL1 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CL1 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CAJ HAJ SINGLE n 1.085 0.0150 0.937 0.0105 +R7U CAI HAI SINGLE n 1.085 0.0150 0.942 0.0181 +R7U CAG HAG SINGLE n 1.085 0.0150 0.941 0.0175 +R7U CAF HAF SINGLE n 1.085 0.0150 0.941 0.0183 +R7U CAE HAE SINGLE n 1.085 0.0150 0.942 0.0200 +R7U CAN HAN SINGLE n 1.085 0.0150 0.948 0.0194 +R7U CAM HAM SINGLE n 1.085 0.0150 0.943 0.0169 +R7U CCK HCB SINGLE n 1.092 0.0100 0.977 0.0200 +R7U CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R7U CCJ HCC SINGLE n 1.092 0.0100 0.977 0.0200 +R7U CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R7U CCI HCD SINGLE n 1.085 0.0150 0.947 0.0200 +R7U CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R7U CCH HCE SINGLE n 1.085 0.0150 0.948 0.0129 +R7U CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R7U CCE HCH SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CCD HCI SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CCC HCJ SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CCB HCK SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CBK HBB SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CL0 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CL0 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R7U CBJ HBC SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CBI HBD SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CL6 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 +R7U CL6 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 +R7U CL5 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R7U CL5 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R7U CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R7U CBH HBE SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R7U CBE HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R7U CBD HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R7U CBC HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R7U CBB HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R7U CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -428,265 +556,253 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R7U HM13 CM1 HM12 109.472 3.000 -R7U HM13 CM1 HM11 109.469 3.000 -R7U HM12 CM1 HM11 109.441 3.000 -R7U HM13 CM1 NNG 109.479 3.000 -R7U HM12 CM1 NNG 109.488 3.000 -R7U HM11 CM1 NNG 109.479 3.000 -R7U CM1 NNG CM2 120.005 3.000 -R7U CM1 NNG CNE 120.000 3.000 -R7U CM2 NNG CNE 119.996 3.000 -R7U NNG CM2 HM21 109.483 3.000 -R7U NNG CM2 HM22 109.440 3.000 -R7U NNG CM2 HM23 109.463 3.000 -R7U HM21 CM2 HM22 109.503 3.000 -R7U HM21 CM2 HM23 109.443 3.000 -R7U HM22 CM2 HM23 109.495 3.000 -R7U NNG CNE CND 120.048 3.000 -R7U NNG CNE CNF 120.015 3.000 -R7U CND CNE CNF 119.936 3.000 -R7U CNE CND HND 119.956 3.000 -R7U CNE CND CNC 120.012 3.000 -R7U HND CND CNC 120.032 3.000 -R7U CND CNC HNC 119.917 3.000 -R7U CND CNC CNB 120.141 3.000 -R7U HNC CNC CNB 119.943 3.000 -R7U CNC CNB HNB 119.938 3.000 -R7U CNC CNB CNA 120.103 3.000 -R7U HNB CNB CNA 119.959 3.000 -R7U CNB CNA CNF 119.948 3.000 -R7U CNB CNA OL5 120.021 3.000 -R7U CNF CNA OL5 120.030 3.000 -R7U CNA CNF HNF 119.997 3.000 -R7U CNA CNF CNE 119.858 3.000 -R7U HNF CNF CNE 120.143 3.000 -R7U CNA OL5 CL4 106.794 3.000 -R7U OL5 CL4 HL71 109.452 3.000 -R7U OL5 CL4 HL72 109.457 3.000 -R7U OL5 CL4 CL3 109.482 3.000 -R7U HL71 CL4 HL72 109.482 3.000 -R7U HL71 CL4 CL3 109.503 3.000 -R7U HL72 CL4 CL3 109.452 3.000 -R7U CL4 CL3 HL61 109.454 3.000 -R7U CL4 CL3 HL62 109.420 3.000 -R7U CL4 CL3 CL2 109.481 3.000 -R7U HL61 CL3 HL62 109.449 3.000 -R7U HL61 CL3 CL2 109.514 3.000 -R7U HL62 CL3 CL2 109.509 3.000 -R7U CL3 CL2 HL51 109.514 3.000 -R7U CL3 CL2 HL52 109.435 3.000 -R7U CL3 CL2 CL1 109.481 3.000 -R7U HL51 CL2 HL52 109.491 3.000 -R7U HL51 CL2 CL1 109.454 3.000 -R7U HL52 CL2 CL1 109.452 3.000 -R7U CL2 CL1 HL41 109.454 3.000 -R7U CL2 CL1 HL42 109.452 3.000 -R7U CL2 CL1 CL0 109.495 3.000 -R7U HL41 CL1 HL42 109.491 3.000 -R7U HL41 CL1 CL0 109.479 3.000 -R7U HL42 CL1 CL0 109.456 3.000 -R7U CL1 CL0 HL31 109.439 3.000 -R7U CL1 CL0 HL32 109.452 3.000 -R7U CL1 CL0 CL5 109.462 3.000 -R7U HL31 CL0 HL32 109.479 3.000 -R7U HL31 CL0 CL5 109.492 3.000 -R7U HL32 CL0 CL5 109.502 3.000 -R7U CL0 CL5 HL21 109.492 3.000 -R7U CL0 CL5 HL22 109.502 3.000 -R7U CL0 CL5 CL6 109.462 3.000 -R7U HL21 CL5 HL22 109.479 3.000 -R7U HL21 CL5 CL6 109.439 3.000 -R7U HL22 CL5 CL6 109.452 3.000 -R7U CL5 CL6 HL11 109.439 3.000 -R7U CL5 CL6 HL12 109.456 3.000 -R7U CL5 CL6 CA0 109.490 3.000 -R7U HL11 CL6 HL12 109.482 3.000 -R7U HL11 CL6 CA0 109.496 3.000 -R7U HL12 CL6 CA0 109.465 3.000 -R7U CL6 CA0 CAK 121.210 3.000 -R7U CL6 CA0 CAM 119.601 3.000 -R7U CAK CA0 CAM 119.174 3.000 -R7U CA0 CAK CAJ 122.428 3.000 -R7U CA0 CAK CAB 118.093 3.000 -R7U CAJ CAK CAB 119.479 3.000 -R7U CA0 CAM HAM 119.271 3.000 -R7U CA0 CAM CAN 121.836 3.000 -R7U HAM CAM CAN 118.893 3.000 -R7U CAM CAN HAN 117.029 3.000 -R7U CAM CAN NAA 121.971 3.000 -R7U HAN CAN NAA 120.890 3.000 -R7U CAN NAA CAB 118.405 3.000 -R7U CAN NAA RU 133.514 3.000 -R7U CAB NAA RU 108.079 3.000 -R7U NAA CAB CAK 120.060 3.000 -R7U NAA CAB CAC 119.765 3.000 -R7U CAK CAB CAC 120.172 3.000 -R7U NAA RU NBA 94.296 3.000 -R7U NAA RU NCA 90.958 3.000 -R7U NAA RU NAD 83.517 3.000 -R7U NAA RU NCL 96.175 3.000 -R7U NAA RU NBL 166.559 3.000 -R7U NBA RU NCA 174.493 3.000 -R7U NBA RU NAD 90.562 3.000 -R7U NCA RU NAD 91.670 3.000 -R7U NCL RU NBL 91.988 3.000 -R7U NBA RU NCL 95.026 3.000 -R7U NCA RU NCL 82.753 3.000 -R7U NAD RU NCL 174.411 3.000 -R7U NBA RU NBL 74.310 3.000 -R7U NCA RU NBL 100.676 3.000 -R7U NAD RU NBL 89.387 3.000 -R7U RU NBA CBB 112.065 3.000 -R7U RU NBA CBF 106.074 3.000 -R7U CBB NBA CBF 107.830 3.000 -R7U NBA CBB HBK 109.105 3.000 -R7U NBA CBB HBB1 111.516 3.000 -R7U NBA CBB CBC 111.504 3.000 -R7U HBK CBB HBB1 107.519 3.000 -R7U HBK CBB CBC 107.732 3.000 -R7U HBB1 CBB CBC 109.312 3.000 -R7U CBB CBC HBJ 108.610 3.000 -R7U CBB CBC HBC1 108.515 3.000 -R7U CBB CBC CBD 113.898 3.000 -R7U HBJ CBC HBC1 108.553 3.000 -R7U HBJ CBC CBD 108.668 3.000 -R7U HBC1 CBC CBD 108.481 3.000 -R7U CBC CBD HBI 119.832 3.000 -R7U CBC CBD HBD0 109.470 3.000 -R7U CBC CBD CBE 119.751 3.000 -R7U HBI CBD HBD0 107.900 3.000 -R7U HBI CBD CBE 120.418 3.000 -R7U HBD0 CBD CBE 109.470 3.000 -R7U CBD CBE HBE0 109.470 3.000 -R7U CBD CBE HBH 124.481 3.000 -R7U CBD CBE CBF 112.207 3.000 -R7U HBE0 CBE HBH 107.900 3.000 -R7U HBE0 CBE CBF 109.470 3.000 -R7U HBH CBE CBF 123.313 3.000 -R7U NBA CBF HBF 111.363 3.000 -R7U NBA CBF CBG 110.655 3.000 -R7U NBA CBF CBE 104.268 3.000 -R7U HBF CBF CBG 106.795 3.000 -R7U HBF CBF CBE 106.712 3.000 -R7U CBG CBF CBE 117.037 3.000 -R7U CBF CBG HBG 105.597 3.000 -R7U CBF CBG CBH 116.791 3.000 -R7U CBF CBG NBL 111.175 3.000 -R7U HBG CBG CBH 106.134 3.000 -R7U HBG CBG NBL 106.808 3.000 -R7U CBH CBG NBL 109.671 3.000 -R7U CBG CBH HBE 109.991 3.000 -R7U CBG CBH HBH1 109.824 3.000 -R7U CBG CBH CBI 104.671 3.000 -R7U HBE CBH HBH1 111.847 3.000 -R7U HBE CBH CBI 110.222 3.000 -R7U HBH1 CBH CBI 110.045 3.000 -R7U CBH CBI HBD 109.699 3.000 -R7U CBH CBI HBI1 109.651 3.000 -R7U CBH CBI CBJ 107.791 3.000 -R7U HBD CBI HBI1 110.133 3.000 -R7U HBD CBI CBJ 109.806 3.000 -R7U HBI1 CBI CBJ 109.723 3.000 -R7U CBI CBJ HBC 109.002 3.000 -R7U CBI CBJ HBJ1 109.034 3.000 -R7U CBI CBJ CBK 112.365 3.000 -R7U HBC CBJ HBJ1 108.327 3.000 -R7U HBC CBJ CBK 109.008 3.000 -R7U HBJ1 CBJ CBK 109.024 3.000 -R7U CBJ CBK HBK1 109.883 3.000 -R7U CBJ CBK HBB 105.034 3.000 -R7U CBJ CBK NBL 112.346 3.000 -R7U HBK1 CBK HBB 110.357 3.000 -R7U HBK1 CBK NBL 111.799 3.000 -R7U HBB CBK NBL 107.171 3.000 -R7U CBG NBL RU 104.047 3.000 -R7U CBG NBL CBK 108.207 3.000 -R7U RU NBL CBK 111.785 3.000 -R7U RU NCA CCB 114.819 3.000 -R7U RU NCA CCF 108.337 3.000 -R7U CCB NCA CCF 105.977 3.000 -R7U NCA CCB HCK 112.763 3.000 -R7U NCA CCB HCB1 109.996 3.000 -R7U NCA CCB CCC 106.710 3.000 -R7U HCK CCB HCB1 112.342 3.000 -R7U HCK CCB CCC 110.086 3.000 -R7U HCB1 CCB CCC 104.470 3.000 -R7U CCB CCC HCJ 109.008 3.000 -R7U CCB CCC HCC1 109.101 3.000 -R7U CCB CCC CCD 108.939 3.000 -R7U HCJ CCC HCC1 110.730 3.000 -R7U HCJ CCC CCD 109.399 3.000 -R7U HCC1 CCC CCD 109.635 3.000 -R7U CCC CCD HCI 109.310 3.000 -R7U CCC CCD HCD1 109.231 3.000 -R7U CCC CCD CCE 108.931 3.000 -R7U HCI CCD HCD1 109.988 3.000 -R7U HCI CCD CCE 109.672 3.000 -R7U HCD1 CCD CCE 109.689 3.000 -R7U CCD CCE HCE1 110.042 3.000 -R7U CCD CCE HCH 110.242 3.000 -R7U CCD CCE CCF 105.701 3.000 -R7U HCE1 CCE HCH 111.590 3.000 -R7U HCE1 CCE CCF 109.498 3.000 -R7U HCH CCE CCF 109.595 3.000 -R7U NCA CCF HCF 108.038 3.000 -R7U NCA CCF CCG 110.452 3.000 -R7U NCA CCF CCE 107.662 3.000 -R7U HCF CCF CCG 106.855 3.000 -R7U HCF CCF CCE 106.569 3.000 -R7U CCG CCF CCE 116.898 3.000 -R7U CCF CCG HCG 108.265 3.000 -R7U CCF CCG CCH 114.348 3.000 -R7U CCF CCG NCL 106.629 3.000 -R7U HCG CCG CCH 108.862 3.000 -R7U HCG CCG NCL 109.662 3.000 -R7U CCH CCG NCL 109.000 3.000 -R7U CCG CCH HCE 109.990 3.000 -R7U CCG CCH CCI 106.724 3.000 -R7U HCE CCH CCI 109.589 3.000 -R7U CCH CCI HCD 109.469 3.000 -R7U CCH CCI CCJ 108.292 3.000 -R7U HCD CCI CCJ 109.573 3.000 -R7U CCI CCJ HCC 109.384 3.000 -R7U CCI CCJ HCJ1 109.487 3.000 -R7U CCI CCJ CCK 110.205 3.000 -R7U HCC CCJ HCJ1 109.560 3.000 -R7U HCC CCJ CCK 109.030 3.000 -R7U HCJ1 CCJ CCK 109.159 3.000 -R7U CCJ CCK HCK1 107.649 3.000 -R7U CCJ CCK HCB 108.612 3.000 -R7U CCJ CCK NCL 109.964 3.000 -R7U HCK1 CCK HCB 107.245 3.000 -R7U HCK1 CCK NCL 111.656 3.000 -R7U HCB CCK NCL 111.567 3.000 -R7U CCG NCL RU 105.102 3.000 -R7U CCG NCL CCK 106.109 3.000 -R7U RU NCL CCK 110.929 3.000 -R7U RU NAD CAC 108.185 3.000 -R7U RU NAD CAE 132.007 3.000 -R7U CAC NAD CAE 119.804 3.000 -R7U NAD CAC CAB 119.918 3.000 -R7U NAD CAC CAH 119.219 3.000 -R7U CAB CAC CAH 120.858 3.000 -R7U NAD CAE HAE 119.421 3.000 -R7U NAD CAE CAF 121.336 3.000 -R7U HAE CAE CAF 119.243 3.000 -R7U CAE CAF HAF 119.065 3.000 -R7U CAE CAF CAG 121.661 3.000 -R7U HAF CAF CAG 119.273 3.000 -R7U CAF CAG HAG 120.169 3.000 -R7U CAF CAG CAH 119.553 3.000 -R7U HAG CAG CAH 120.278 3.000 -R7U CAG CAH CAI 122.275 3.000 -R7U CAG CAH CAC 118.368 3.000 -R7U CAI CAH CAC 119.357 3.000 -R7U CAH CAI HAI 120.146 3.000 -R7U CAH CAI CAJ 119.924 3.000 -R7U HAI CAI CAJ 119.930 3.000 -R7U CAI CAJ HAJ 118.937 3.000 -R7U CAI CAJ CAK 120.142 3.000 -R7U HAJ CAJ CAK 120.921 3.000 +R7U NNG CM2 HM23 109.603 1.50 +R7U NNG CM2 HM22 109.603 1.50 +R7U NNG CM2 HM21 109.603 1.50 +R7U HM23 CM2 HM22 109.349 2.63 +R7U HM23 CM2 HM21 109.349 2.63 +R7U HM22 CM2 HM21 109.349 2.63 +R7U CM2 NNG CM1 117.772 3.00 +R7U CM2 NNG CNE 121.114 1.50 +R7U CM1 NNG CNE 121.114 1.50 +R7U NNG CM1 HM13 109.603 1.50 +R7U NNG CM1 HM12 109.603 1.50 +R7U NNG CM1 HM11 109.603 1.50 +R7U HM13 CM1 HM12 109.349 2.63 +R7U HM13 CM1 HM11 109.349 2.63 +R7U HM12 CM1 HM11 109.349 2.63 +R7U NNG CNE CNF 120.863 1.50 +R7U NNG CNE CND 121.345 1.50 +R7U CNF CNE CND 117.792 1.50 +R7U CNE CNF CNA 120.025 1.50 +R7U CNE CNF HNF 119.499 1.50 +R7U CNA CNF HNF 120.476 1.50 +R7U CNF CNA CNB 120.701 1.50 +R7U CNF CNA OL5 118.898 3.00 +R7U CNB CNA OL5 120.402 3.00 +R7U CNA CNB CNC 119.561 1.50 +R7U CNA CNB HNB 120.159 1.50 +R7U CNC CNB HNB 120.280 1.50 +R7U CNB CNC CND 121.431 1.50 +R7U CNB CNC HNC 119.241 1.50 +R7U CND CNC HNC 119.328 1.50 +R7U CNE CND CNC 120.490 1.50 +R7U CNE CND HND 119.529 1.50 +R7U CNC CND HND 119.981 1.50 +R7U CNA OL5 CL4 118.039 1.50 +R7U OL5 CL4 CL3 108.096 3.00 +R7U OL5 CL4 HL71 109.949 1.50 +R7U OL5 CL4 HL72 109.949 1.50 +R7U CL3 CL4 HL71 110.112 1.50 +R7U CL3 CL4 HL72 110.112 1.50 +R7U HL71 CL4 HL72 108.429 1.50 +R7U CL4 CL3 CL2 113.160 3.00 +R7U CL4 CL3 HL61 108.920 1.50 +R7U CL4 CL3 HL62 108.920 1.50 +R7U CL2 CL3 HL61 108.918 1.50 +R7U CL2 CL3 HL62 108.918 1.50 +R7U HL61 CL3 HL62 107.780 1.50 +R7U CL3 CL2 CL1 113.373 3.00 +R7U CL3 CL2 HL51 108.850 1.50 +R7U CL3 CL2 HL52 108.850 1.50 +R7U CL1 CL2 HL51 108.648 1.50 +R7U CL1 CL2 HL52 108.648 1.50 +R7U HL51 CL2 HL52 107.566 1.82 +R7U CL2 CL1 CL0 114.444 3.00 +R7U CL2 CL1 HL41 108.648 1.50 +R7U CL2 CL1 HL42 108.648 1.50 +R7U CL0 CL1 HL41 108.648 1.50 +R7U CL0 CL1 HL42 108.648 1.50 +R7U HL41 CL1 HL42 107.566 1.82 +R7U CAJ CAK CAB 119.521 1.50 +R7U CAJ CAK CA0 121.748 1.50 +R7U CAB CAK CA0 118.730 1.93 +R7U CAK CAJ CAI 121.406 1.50 +R7U CAK CAJ HAJ 119.067 1.50 +R7U CAI CAJ HAJ 119.527 1.50 +R7U CAK CAB CAC 118.949 1.50 +R7U CAK CAB NAA 121.943 1.50 +R7U CAC CAB NAA 119.108 1.50 +R7U CAB CAC CAH 119.209 1.50 +R7U CAB CAC NAD 118.497 1.50 +R7U CAH CAC NAD 122.294 1.50 +R7U CAC CAH CAI 119.706 1.50 +R7U CAC CAH CAG 117.387 1.50 +R7U CAI CAH CAG 122.906 1.50 +R7U CAK CA0 CAM 118.661 1.50 +R7U CAK CA0 CL6 120.799 2.21 +R7U CAM CA0 CL6 120.540 3.00 +R7U CAJ CAI CAH 121.208 1.50 +R7U CAJ CAI HAI 119.614 1.50 +R7U CAH CAI HAI 119.178 1.50 +R7U CAH CAG CAF 119.906 1.50 +R7U CAH CAG HAG 119.879 1.50 +R7U CAF CAG HAG 120.215 1.50 +R7U CAG CAF CAE 118.847 1.50 +R7U CAG CAF HAF 120.684 1.50 +R7U CAE CAF HAF 120.469 1.50 +R7U CAF CAE NAD 124.025 1.50 +R7U CAF CAE HAE 118.192 1.50 +R7U NAD CAE HAE 117.783 1.50 +R7U CAC NAD CAE 117.541 1.50 +R7U CAB NAA CAN 117.118 1.50 +R7U NAA CAN CAM 124.049 1.50 +R7U NAA CAN HAN 117.817 1.50 +R7U CAM CAN HAN 118.133 1.50 +R7U CA0 CAM CAN 119.498 1.50 +R7U CA0 CAM HAM 119.803 1.50 +R7U CAN CAM HAM 120.699 1.50 +R7U CCK NCL CCG 111.133 2.52 +R7U NCL CCK CCJ 109.396 1.50 +R7U NCL CCK HCB 108.644 3.00 +R7U NCL CCK HCK1 108.644 3.00 +R7U CCJ CCK HCB 109.822 1.50 +R7U CCJ CCK HCK1 109.822 1.50 +R7U HCB CCK HCK1 108.110 1.50 +R7U CCK CCJ CCI 110.905 3.00 +R7U CCK CCJ HCC 109.796 1.50 +R7U CCK CCJ HCJ1 109.796 1.50 +R7U CCI CCJ HCC 109.138 2.11 +R7U CCI CCJ HCJ1 109.138 2.11 +R7U HCC CCJ HCJ1 107.785 1.50 +R7U CCJ CCI CCH 122.775 3.00 +R7U CCJ CCI HCD 118.914 1.50 +R7U CCH CCI HCD 118.311 3.00 +R7U NCL CCG CCH 113.561 3.00 +R7U NCL CCG CCF 109.378 3.00 +R7U NCL CCG HCG 108.335 2.43 +R7U CCH CCG CCF 111.831 3.00 +R7U CCH CCG HCG 108.545 2.95 +R7U CCF CCG HCG 108.654 1.87 +R7U CCI CCH CCG 122.933 2.58 +R7U CCI CCH HCE 118.761 3.00 +R7U CCG CCH HCE 118.306 2.82 +R7U CCG CCF CCE 112.583 3.00 +R7U CCG CCF NCA 109.378 3.00 +R7U CCG CCF HCF 109.196 1.50 +R7U CCE CCF NCA 111.943 3.00 +R7U CCE CCF HCF 108.939 1.69 +R7U NCA CCF HCF 108.335 2.43 +R7U CCF CCE CCD 111.291 3.00 +R7U CCF CCE HCH 109.153 1.50 +R7U CCF CCE HCE1 109.153 1.50 +R7U CCD CCE HCH 109.626 1.50 +R7U CCD CCE HCE1 109.626 1.50 +R7U HCH CCE HCE1 108.240 1.50 +R7U CCE CCD CCC 111.225 1.74 +R7U CCE CCD HCI 109.323 1.50 +R7U CCE CCD HCD1 109.323 1.50 +R7U CCC CCD HCI 109.593 1.50 +R7U CCC CCD HCD1 109.593 1.50 +R7U HCI CCD HCD1 108.037 1.50 +R7U CCD CCC CCB 110.773 2.04 +R7U CCD CCC HCJ 109.441 1.50 +R7U CCD CCC HCC1 109.441 1.50 +R7U CCB CCC HCJ 108.527 1.50 +R7U CCB CCC HCC1 108.527 1.50 +R7U HCJ CCC HCC1 107.996 1.76 +R7U CCC CCB NCA 111.177 1.81 +R7U CCC CCB HCK 109.642 1.50 +R7U CCC CCB HCB1 109.642 1.50 +R7U NCA CCB HCK 108.644 3.00 +R7U NCA CCB HCB1 108.644 3.00 +R7U HCK CCB HCB1 108.110 1.50 +R7U CCF NCA CCB 111.133 2.52 +R7U CBK NBL CBG 111.133 2.52 +R7U NBL CBK CBJ 111.177 1.81 +R7U NBL CBK HBB 108.644 3.00 +R7U NBL CBK HBK1 108.644 3.00 +R7U CBJ CBK HBB 109.642 1.50 +R7U CBJ CBK HBK1 109.642 1.50 +R7U HBB CBK HBK1 108.110 1.50 +R7U CL1 CL0 CL5 114.536 3.00 +R7U CL1 CL0 HL31 108.648 1.50 +R7U CL1 CL0 HL32 108.648 1.50 +R7U CL5 CL0 HL31 108.566 1.50 +R7U CL5 CL0 HL32 108.566 1.50 +R7U HL31 CL0 HL32 107.566 1.82 +R7U CBK CBJ CBI 110.773 2.04 +R7U CBK CBJ HBC 108.527 1.50 +R7U CBK CBJ HBJ1 108.527 1.50 +R7U CBI CBJ HBC 109.441 1.50 +R7U CBI CBJ HBJ1 109.441 1.50 +R7U HBC CBJ HBJ1 107.996 1.76 +R7U CBJ CBI CBH 111.225 1.74 +R7U CBJ CBI HBD 109.593 1.50 +R7U CBJ CBI HBI1 109.593 1.50 +R7U CBH CBI HBD 109.323 1.50 +R7U CBH CBI HBI1 109.323 1.50 +R7U HBD CBI HBI1 108.037 1.50 +R7U CA0 CL6 CL5 115.409 3.00 +R7U CA0 CL6 HL11 108.183 3.00 +R7U CA0 CL6 HL12 108.183 3.00 +R7U CL5 CL6 HL11 108.607 2.79 +R7U CL5 CL6 HL12 108.607 2.79 +R7U HL11 CL6 HL12 107.721 3.00 +R7U CL0 CL5 CL6 113.614 2.15 +R7U CL0 CL5 HL21 108.817 1.50 +R7U CL0 CL5 HL22 108.817 1.50 +R7U CL6 CL5 HL21 109.132 1.50 +R7U CL6 CL5 HL22 109.132 1.50 +R7U HL21 CL5 HL22 107.589 2.31 +R7U NBL CBG CBH 111.943 3.00 +R7U NBL CBG CBF 109.378 3.00 +R7U NBL CBG HBG 108.335 2.43 +R7U CBH CBG CBF 112.583 3.00 +R7U CBH CBG HBG 108.939 1.69 +R7U CBF CBG HBG 109.106 1.60 +R7U CBI CBH CBG 111.291 3.00 +R7U CBI CBH HBE 109.626 1.50 +R7U CBI CBH HBH1 109.626 1.50 +R7U CBG CBH HBE 109.153 1.50 +R7U CBG CBH HBH1 109.153 1.50 +R7U HBE CBH HBH1 108.240 1.50 +R7U CBG CBF CBE 112.583 3.00 +R7U CBG CBF NBA 109.378 3.00 +R7U CBG CBF HBF 109.106 1.60 +R7U CBE CBF NBA 111.943 3.00 +R7U CBE CBF HBF 108.939 1.69 +R7U NBA CBF HBF 108.335 2.43 +R7U CBF CBE CBD 111.291 3.00 +R7U CBF CBE HBH 109.153 1.50 +R7U CBF CBE HBE1 109.153 1.50 +R7U CBD CBE HBH 109.626 1.50 +R7U CBD CBE HBE1 109.626 1.50 +R7U HBH CBE HBE1 108.240 1.50 +R7U CBE CBD CBC 111.225 1.74 +R7U CBE CBD HBI 109.323 1.50 +R7U CBE CBD HBD1 109.323 1.50 +R7U CBC CBD HBI 109.593 1.50 +R7U CBC CBD HBD1 109.593 1.50 +R7U HBI CBD HBD1 108.037 1.50 +R7U CBD CBC CBB 110.773 2.04 +R7U CBD CBC HBJ 109.441 1.50 +R7U CBD CBC HBC1 109.441 1.50 +R7U CBB CBC HBJ 108.527 1.50 +R7U CBB CBC HBC1 108.527 1.50 +R7U HBJ CBC HBC1 107.996 1.76 +R7U CBC CBB NBA 111.177 1.81 +R7U CBC CBB HBK 109.642 1.50 +R7U CBC CBB HBB1 109.642 1.50 +R7U NBA CBB HBK 108.644 3.00 +R7U NBA CBB HBB1 108.644 3.00 +R7U HBK CBB HBB1 108.110 1.50 +R7U CBF NBA CBB 111.133 2.52 +R7U NAD RU NAA 90.003 2.689 +R7U NAD RU NCL 180.0 3.121 +R7U NAD RU NCA 90.003 2.689 +R7U NAD RU NBL 90.003 2.689 +R7U NAD RU NBA 90.003 2.689 +R7U NAA RU NCL 90.003 2.689 +R7U NAA RU NCA 90.003 2.689 +R7U NAA RU NBL 90.003 2.689 +R7U NAA RU NBA 180.0 3.121 +R7U NCL RU NCA 90.003 2.689 +R7U NCL RU NBL 90.003 2.689 +R7U NCL RU NBA 90.003 2.689 +R7U NCA RU NBL 180.0 3.121 +R7U NCA RU NBA 90.003 2.689 +R7U NBL RU NBA 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -698,72 +814,86 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R7U var_1 HM11 CM1 NNG CNE 180.000 20.000 3 -R7U var_2 CM1 NNG CM2 HM23 -120.004 20.000 3 -R7U var_3 CM1 NNG CNE CND 180.000 20.000 3 -R7U CONST_1 NNG CNE CNF CNA 179.691 0.000 0 -R7U CONST_2 NNG CNE CND CNC -179.966 0.000 0 -R7U CONST_3 CNE CND CNC CNB -0.048 0.000 0 -R7U CONST_4 CND CNC CNB CNA 0.034 0.000 0 -R7U CONST_5 CNC CNB CNA OL5 179.980 0.000 0 -R7U CONST_6 CNB CNA CNF CNE 0.591 0.000 0 -R7U var_4 CNB CNA OL5 CL4 0.000 20.000 3 -R7U var_5 CNA OL5 CL4 CL3 180.000 20.000 3 -R7U var_6 OL5 CL4 CL3 CL2 180.000 20.000 3 -R7U var_7 CL4 CL3 CL2 CL1 179.972 20.000 3 -R7U var_8 CL3 CL2 CL1 CL0 -179.966 20.000 3 -R7U var_9 CL2 CL1 CL0 CL5 -179.972 20.000 3 -R7U var_10 CL1 CL0 CL5 CL6 179.972 20.000 3 -R7U var_11 CL0 CL5 CL6 CA0 180.000 20.000 3 -R7U var_12 CL5 CL6 CA0 CAM -83.630 20.000 2 -R7U CONST_7 CL6 CA0 CAK CAJ -2.450 0.000 0 -R7U CONST_8 CA0 CAK CAJ CAI -178.200 0.000 0 -R7U CONST_9 CA0 CAK CAB NAA -0.086 0.000 0 -R7U CONST_10 CL6 CA0 CAM CAN -178.744 0.000 0 -R7U CONST_11 CA0 CAM CAN NAA 3.432 0.000 0 -R7U CONST_12 CAM CAN NAA RU 173.003 0.000 0 -R7U CONST_13 CAN NAA CAB CAK 5.824 0.000 0 -R7U CONST_14 NAA CAB CAC NAD -1.184 0.000 0 -R7U CONST_15 CAN NAA RU NAD 173.116 0.000 0 -R7U var_13 NAA RU NCL CCG 65.226 20.000 3 -R7U var_14 NAA RU NBL CBG 81.745 20.000 3 -R7U var_15 NAA RU NBA CBF 140.322 20.000 3 -R7U var_16 RU NBA CBB CBC 156.649 20.000 3 -R7U var_17 NBA CBB CBC CBD 13.369 20.000 3 -R7U var_18 CBB CBC CBD CBE -36.265 20.000 3 -R7U var_19 CBC CBD CBE CBF -0.284 20.000 3 -R7U var_20 RU NBA CBF CBG 35.746 20.000 3 -R7U var_21 NBA CBF CBE CBD 55.431 20.000 3 -R7U var_22 NBA CBF CBG NBL 4.990 20.000 3 -R7U var_23 CBF CBG CBH CBI 162.728 20.000 3 -R7U var_24 CBG CBH CBI CBJ 61.163 20.000 3 -R7U var_25 CBH CBI CBJ CBK -53.848 20.000 3 -R7U var_26 CBI CBJ CBK NBL 51.919 20.000 3 -R7U var_27 CBF CBG NBL RU -42.936 20.000 3 -R7U var_28 CBG NBL CBK CBJ -56.247 20.000 3 -R7U var_29 NAA RU NCA CCF -100.376 20.000 3 -R7U var_30 RU NCA CCB CCC -170.647 20.000 3 -R7U var_31 NCA CCB CCC CCD -62.193 20.000 3 -R7U var_32 CCB CCC CCD CCE 56.516 20.000 3 -R7U var_33 CCC CCD CCE CCF -57.815 20.000 3 -R7U var_34 RU NCA CCF CCG 33.471 20.000 3 -R7U var_35 NCA CCF CCE CCD 66.363 20.000 3 -R7U var_36 NCA CCF CCG NCL -56.553 20.000 3 -R7U var_37 CCF CCG CCH CCI -174.330 20.000 3 -R7U var_38 CCG CCH CCI CCJ -58.577 20.000 3 -R7U var_39 CCH CCI CCJ CCK 55.526 20.000 3 -R7U var_40 CCI CCJ CCK NCL -59.586 20.000 3 -R7U var_41 CCF CCG NCL RU 49.207 20.000 3 -R7U var_42 CCG NCL CCK CCJ 64.350 20.000 3 -R7U CONST_16 NAA RU NAD CAE -174.857 0.000 0 -R7U CONST_17 RU NAD CAC CAB -4.383 0.000 0 -R7U CONST_18 NAD CAC CAH CAG 2.000 0.000 0 -R7U CONST_19 RU NAD CAE CAF -177.258 0.000 0 -R7U CONST_20 NAD CAE CAF CAG -0.000 0.000 0 -R7U CONST_21 CAE CAF CAG CAH -0.936 0.000 0 -R7U CONST_22 CAF CAG CAH CAI -179.980 0.000 0 -R7U CONST_23 CAG CAH CAI CAJ 178.197 0.000 0 -R7U CONST_24 CAH CAI CAJ CAK -0.642 0.000 0 +R7U sp2_sp3_25 CM1 NNG CM2 HM23 0.000 20.0 6 +R7U sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 +R7U sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 +R7U sp3_sp3_139 CL0 CL1 CL2 CL3 180.000 10.0 3 +R7U sp3_sp3_148 CL5 CL0 CL1 CL2 180.000 10.0 3 +R7U const_17 CAI CAJ CAK CAB 0.000 0.0 1 +R7U const_20 HAJ CAJ CAK CA0 0.000 0.0 1 +R7U const_sp2_sp2_1 CAC CAB CAK CAJ 0.000 0.0 1 +R7U const_sp2_sp2_4 NAA CAB CAK CA0 0.000 0.0 1 +R7U const_85 CAM CA0 CAK CAB 0.000 0.0 1 +R7U const_88 CL6 CA0 CAK CAJ 0.000 0.0 1 +R7U const_21 CAH CAI CAJ CAK 0.000 0.0 1 +R7U const_24 HAI CAI CAJ HAJ 0.000 0.0 1 +R7U const_33 CAK CAB CAC CAH 0.000 0.0 1 +R7U const_36 NAA CAB CAC NAD 0.000 0.0 1 +R7U const_sp2_sp2_5 CAK CAB NAA CAN 0.000 0.0 1 +R7U const_29 CAB CAC CAH CAI 0.000 0.0 1 +R7U const_32 NAD CAC CAH CAG 0.000 0.0 1 +R7U const_89 CAH CAC NAD CAE 0.000 0.0 1 +R7U const_25 CAC CAH CAI CAJ 0.000 0.0 1 +R7U const_28 CAG CAH CAI HAI 0.000 0.0 1 +R7U const_37 CAF CAG CAH CAC 0.000 0.0 1 +R7U const_40 HAG CAG CAH CAI 0.000 0.0 1 +R7U const_13 CAK CA0 CAM CAN 0.000 0.0 1 +R7U const_16 CL6 CA0 CAM HAM 0.000 0.0 1 +R7U sp2_sp3_38 CAK CA0 CL6 CL5 -90.000 20.0 6 +R7U sp2_sp3_31 CM2 NNG CM1 HM13 0.000 20.0 6 +R7U sp2_sp2_75 CNF CNE NNG CM2 180.000 5.0 2 +R7U sp2_sp2_78 CND CNE NNG CM1 180.000 5.0 2 +R7U const_41 CAE CAF CAG CAH 0.000 0.0 1 +R7U const_44 HAF CAF CAG HAG 0.000 0.0 1 +R7U const_45 NAD CAE CAF CAG 0.000 0.0 1 +R7U const_48 HAE CAE CAF HAF 0.000 0.0 1 +R7U const_49 CAF CAE NAD CAC 0.000 0.0 1 +R7U const_sp2_sp2_7 CAM CAN NAA CAB 0.000 0.0 1 +R7U const_sp2_sp2_9 CA0 CAM CAN NAA 0.000 0.0 1 +R7U const_12 HAM CAM CAN HAN 0.000 0.0 1 +R7U sp2_sp3_10 CCG NCL CCK CCJ 0.000 20.0 6 +R7U sp2_sp3_43 CCK NCL CCG CCH 0.000 20.0 6 +R7U sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 +R7U sp2_sp3_13 CCH CCI CCJ CCK 0.000 20.0 6 +R7U sp2_sp2_51 CCG CCH CCI CCJ 0.000 5.0 1 +R7U sp2_sp2_54 HCE CCH CCI HCD 0.000 5.0 1 +R7U sp2_sp3_19 CCI CCH CCG NCL 0.000 20.0 6 +R7U sp3_sp3_157 CCE CCF CCG NCL 180.000 10.0 3 +R7U sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 +R7U sp2_sp3_47 CCB NCA CCF CCG 120.000 20.0 6 +R7U sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 +R7U sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 +R7U sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 +R7U sp2_sp3_7 CCF NCA CCB CCC 0.000 20.0 6 +R7U const_55 CND CNE CNF CNA 0.000 0.0 1 +R7U const_58 NNG CNE CNF HNF 0.000 0.0 1 +R7U const_79 CNC CND CNE CNF 0.000 0.0 1 +R7U const_82 HND CND CNE NNG 0.000 0.0 1 +R7U sp2_sp3_4 CBG NBL CBK CBJ 0.000 20.0 6 +R7U sp2_sp3_49 CBK NBL CBG CBH 0.000 20.0 6 +R7U sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 +R7U sp3_sp3_166 CL1 CL0 CL5 CL6 180.000 10.0 3 +R7U sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 +R7U sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 +R7U sp3_sp3_175 CL0 CL5 CL6 CA0 180.000 10.0 3 +R7U sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 +R7U sp3_sp3_184 CBE CBF CBG NBL 180.000 10.0 3 +R7U sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 +R7U sp2_sp3_53 CBB NBA CBF CBG 120.000 20.0 6 +R7U const_59 CNB CNA CNF CNE 0.000 0.0 1 +R7U const_62 OL5 CNA CNF HNF 0.000 0.0 1 +R7U sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 +R7U sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 +R7U sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 +R7U sp2_sp3_1 CBF NBA CBB CBC 0.000 20.0 6 +R7U const_63 CNF CNA CNB CNC 0.000 0.0 1 +R7U const_66 OL5 CNA CNB HNB 0.000 0.0 1 +R7U sp2_sp2_83 CNF CNA OL5 CL4 180.000 5.0 2 +R7U const_67 CNA CNB CNC CND 0.000 0.0 1 +R7U const_70 HNB CNB CNC HNC 0.000 0.0 1 +R7U const_71 CNB CNC CND CNE 0.000 0.0 1 +R7U const_74 HNC CNC CND HND 0.000 0.0 1 +R7U sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -773,72 +903,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R7U chir_01 NCL RU CCK CCG negativ . . . . . -R7U chir_02 CCG NCL CCH CCF positiv . . . . . -R7U chir_03 CCF CCG CCE NCA negativ . . . . . -R7U chir_04 NCA RU CCF CCB positiv . . . . . -R7U chir_05 NBL RU CBK CBG positiv . . . . . -R7U chir_06 CBG NBL CBH CBF negativ . . . . . -R7U chir_07 CBF CBG CBE NBA negativ . . . . . -R7U chir_08 NBA RU CBF CBB positiv . . . . . -R7U chir_09 RU NAA NBL NCA cross4 NCL NBA NAD . . +R7U chir_1 CCG NCL CCF CCH positive +R7U chir_2 CCF NCA CCG CCE negative +R7U chir_3 CBG NBL CBF CBH positive +R7U chir_4 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R7U plan-1 NNG 0.020 -R7U plan-1 CM2 0.020 -R7U plan-1 CM1 0.020 -R7U plan-1 CNE 0.020 -R7U plan-2 CNE 0.020 -R7U plan-2 NNG 0.020 -R7U plan-2 CNF 0.020 -R7U plan-2 CND 0.020 -R7U plan-2 CNA 0.020 -R7U plan-2 CNB 0.020 -R7U plan-2 CNC 0.020 -R7U plan-2 HNF 0.020 -R7U plan-2 OL5 0.020 -R7U plan-2 HNB 0.020 -R7U plan-2 HNC 0.020 -R7U plan-2 HND 0.020 -R7U plan-3 CAK 0.020 -R7U plan-3 CAJ 0.020 +R7U plan-1 CA0 0.020 +R7U plan-1 CAB 0.020 +R7U plan-1 CAC 0.020 +R7U plan-1 CAG 0.020 +R7U plan-1 CAH 0.020 +R7U plan-1 CAI 0.020 +R7U plan-1 CAJ 0.020 +R7U plan-1 CAK 0.020 +R7U plan-1 HAI 0.020 +R7U plan-1 HAJ 0.020 +R7U plan-1 NAA 0.020 +R7U plan-1 NAD 0.020 +R7U plan-2 CA0 0.020 +R7U plan-2 CAB 0.020 +R7U plan-2 CAC 0.020 +R7U plan-2 CAJ 0.020 +R7U plan-2 CAK 0.020 +R7U plan-2 CAM 0.020 +R7U plan-2 CAN 0.020 +R7U plan-2 CL6 0.020 +R7U plan-2 HAM 0.020 +R7U plan-2 HAN 0.020 +R7U plan-2 NAA 0.020 R7U plan-3 CAB 0.020 -R7U plan-3 CA0 0.020 -R7U plan-3 NAA 0.020 -R7U plan-3 CAN 0.020 -R7U plan-3 CAM 0.020 -R7U plan-3 CAI 0.020 -R7U plan-3 HAJ 0.020 R7U plan-3 CAC 0.020 -R7U plan-3 CAH 0.020 -R7U plan-3 NAD 0.020 -R7U plan-3 CAG 0.020 -R7U plan-3 CAF 0.020 R7U plan-3 CAE 0.020 -R7U plan-3 CL6 0.020 -R7U plan-3 HAI 0.020 -R7U plan-3 HAG 0.020 -R7U plan-3 HAF 0.020 +R7U plan-3 CAF 0.020 +R7U plan-3 CAG 0.020 +R7U plan-3 CAH 0.020 +R7U plan-3 CAI 0.020 R7U plan-3 HAE 0.020 -R7U plan-3 RU 0.020 -R7U plan-3 HAN 0.020 -R7U plan-3 HAM 0.020 -R7U plan-4 CCI 0.020 -R7U plan-4 CCJ 0.020 -R7U plan-4 CCH 0.020 -R7U plan-4 HCD 0.020 -R7U plan-4 HCE 0.020 -R7U plan-5 CCH 0.020 -R7U plan-5 CCI 0.020 -R7U plan-5 CCG 0.020 -R7U plan-5 HCE 0.020 -R7U plan-5 HCD 0.020 +R7U plan-3 HAF 0.020 +R7U plan-3 HAG 0.020 +R7U plan-3 NAD 0.020 +R7U plan-4 CNA 0.020 +R7U plan-4 CNB 0.020 +R7U plan-4 CNC 0.020 +R7U plan-4 CND 0.020 +R7U plan-4 CNE 0.020 +R7U plan-4 CNF 0.020 +R7U plan-4 HNB 0.020 +R7U plan-4 HNC 0.020 +R7U plan-4 HND 0.020 +R7U plan-4 HNF 0.020 +R7U plan-4 NNG 0.020 +R7U plan-4 OL5 0.020 +R7U plan-5 CM1 0.020 +R7U plan-5 CM2 0.020 +R7U plan-5 CNE 0.020 +R7U plan-5 NNG 0.020 +R7U plan-6 CCH 0.020 +R7U plan-6 CCI 0.020 +R7U plan-6 CCJ 0.020 +R7U plan-6 HCD 0.020 +R7U plan-7 CCG 0.020 +R7U plan-7 CCH 0.020 +R7U plan-7 CCI 0.020 +R7U plan-7 HCE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R7U ring-1 CAK YES +R7U ring-1 CAJ YES +R7U ring-1 CAB YES +R7U ring-1 CAC YES +R7U ring-1 CAH YES +R7U ring-1 CAI YES +R7U ring-2 CAK YES +R7U ring-2 CAB YES +R7U ring-2 CA0 YES +R7U ring-2 NAA YES +R7U ring-2 CAN YES +R7U ring-2 CAM YES +R7U ring-3 CAC YES +R7U ring-3 CAH YES +R7U ring-3 CAG YES +R7U ring-3 CAF YES +R7U ring-3 CAE YES +R7U ring-3 NAD YES +R7U ring-4 NCL NO +R7U ring-4 CCK NO +R7U ring-4 CCJ NO +R7U ring-4 CCI NO +R7U ring-4 CCG NO +R7U ring-4 CCH NO +R7U ring-5 CCF NO +R7U ring-5 CCE NO +R7U ring-5 CCD NO +R7U ring-5 CCC NO +R7U ring-5 CCB NO +R7U ring-5 NCA NO +R7U ring-6 CNE YES +R7U ring-6 CNF YES +R7U ring-6 CNA YES +R7U ring-6 CNB YES +R7U ring-6 CNC YES +R7U ring-6 CND YES +R7U ring-7 NBL NO +R7U ring-7 CBK NO +R7U ring-7 CBJ NO +R7U ring-7 CBI NO +R7U ring-7 CBG NO +R7U ring-7 CBH NO +R7U ring-8 CBF NO +R7U ring-8 CBE NO +R7U ring-8 CBD NO +R7U ring-8 CBC NO +R7U ring-8 CBB NO +R7U ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R7U acedrg 290 "dictionary generator" +R7U acedrg_database 12 "data source" +R7U rdkit 2019.09.1 "Chemoinformatics tool" +R7U servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R7U servalcat 0.4.62 'optimization tool' diff --git a/r/R9A.cif b/r/R9A.cif index 36620c6b6b..6261604898 100644 --- a/r/R9A.cif +++ b/r/R9A.cif @@ -7,145 +7,147 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R9A R9A 'RUTHENIUM WIRE, 9 CARBON LINKER ' NON-POLYMER 127 58 . +R9A R9A "RUTHENIUM WIRE, 9 CARBON LINKER" NON-POLYMER 126 57 . data_comp_R9A + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R9A CM1 C CH3 0.000 0.099 0.061 -0.057 -R9A HM13 H H 0.000 -0.391 -0.208 -0.992 -R9A HM12 H H 0.000 -0.360 0.961 0.349 -R9A HM11 H H 0.000 1.157 0.240 -0.238 -R9A NNG N N 0.000 -0.051 -1.031 0.897 -R9A CM2 C CH3 0.000 1.124 -1.713 1.465 -R9A HM21 H H 0.000 2.034 -1.270 1.057 -R9A HM22 H H 0.000 1.121 -1.602 2.550 -R9A HM23 H H 0.000 1.089 -2.773 1.208 -R9A CNE C CR6 0.000 -1.334 -1.427 1.274 -R9A CND C CR16 0.000 -1.481 -2.460 2.171 -R9A HND H H 0.000 -0.606 -2.949 2.570 -R9A CNC C CR16 0.000 -2.726 -2.872 2.562 -R9A HNC H H 0.000 -2.763 -3.683 3.274 -R9A CNB C CR16 0.000 -3.918 -2.371 2.150 -R9A HNB H H 0.000 -4.860 -2.757 2.510 -R9A CNA C CR6 0.000 -3.846 -1.351 1.256 -R9A CNF C CR16 0.000 -2.569 -0.905 0.850 -R9A HNF H H 0.000 -2.539 -0.085 0.148 -R9A OL5 O O2 0.000 -4.969 -0.759 0.773 -R9A CL4 C CH2 0.000 -6.119 -1.386 1.345 -R9A HL91 H H 0.000 -6.108 -1.278 2.429 -R9A HL92 H H 0.000 -6.138 -2.445 1.087 -R9A CL3 C CH2 0.000 -7.359 -0.698 0.774 -R9A HL81 H H 0.000 -7.405 -0.807 -0.310 -R9A HL82 H H 0.000 -7.375 0.361 1.033 -R9A CL2 C CH2 0.000 -8.562 -1.398 1.409 -R9A HL71 H H 0.000 -8.514 -1.289 2.493 -R9A HL72 H H 0.000 -8.545 -2.456 1.150 -R9A CL1 C CH2 0.000 -9.845 -0.769 0.892 -R9A HL61 H H 0.000 -9.910 -0.877 -0.191 -R9A HL62 H H 0.000 -9.881 0.289 1.153 -R9A CL0 C CH2 0.000 -11.015 -1.497 1.549 -R9A HL51 H H 0.000 -10.981 -1.385 2.632 -R9A HL52 H H 0.000 -11.004 -2.556 1.293 -R9A CL5 C CH2 0.000 -12.291 -0.855 1.009 -R9A HL41 H H 0.000 -12.349 -0.958 -0.075 -R9A HL42 H H 0.000 -12.337 0.201 1.275 -R9A CL6 C CH2 0.000 -13.457 -1.594 1.654 -R9A HL31 H H 0.000 -13.413 -1.495 2.739 -R9A HL32 H H 0.000 -13.429 -2.650 1.385 -R9A CL7 C CH2 0.000 -14.744 -0.973 1.139 -R9A HL21 H H 0.000 -14.805 -1.091 0.057 -R9A HL22 H H 0.000 -14.769 0.087 1.390 -R9A CL8 C CH2 0.000 -15.927 -1.682 1.798 -R9A HL11 H H 0.000 -15.908 -1.521 2.876 -R9A HL12 H H 0.000 -15.886 -2.752 1.591 -R9A CA0 C CR6 0.000 -17.191 -1.109 1.227 -R9A CAK C CR66 0.000 -17.928 -1.555 0.156 -R9A CAM C CR16 0.000 -17.789 -0.024 1.859 -R9A HAM H H 0.000 -17.385 0.297 2.812 -R9A CAN C CR16 0.000 -18.838 0.648 1.356 -R9A HAN H H 0.000 -19.085 1.586 1.836 -R9A NAA N NR6 0.000 -19.626 0.274 0.304 -R9A CAB C CR66 0.000 -19.058 -0.771 -0.418 -R9A RU RU RU 0.000 -21.499 0.720 -0.358 -R9A NBA N NT 0.000 -22.412 -0.678 0.915 -R9A CBB C CH2 0.000 -21.498 -1.680 1.372 -R9A HBB H H 0.000 -20.849 -1.250 2.136 -R9A HBB1 H H 0.000 -20.893 -2.022 0.532 -R9A CBC C CH2 0.000 -22.259 -2.844 1.953 -R9A HBC H H 0.000 -21.916 -2.917 2.990 -R9A HBC1 H H 0.000 -21.912 -3.717 1.394 -R9A CBD C CH2 0.000 -23.728 -2.792 1.923 -R9A HBD H H 0.000 -23.970 -2.440 2.928 -R9A HBD0 H H 0.000 -23.997 -3.847 1.834 -R9A CBE C CH2 0.000 -24.389 -2.103 1.053 -R9A HBE0 H H 0.000 -25.029 -1.426 1.571 -R9A HBE H H 0.000 -24.978 -2.770 0.468 -R9A CBF C CH1 0.000 -23.486 -1.350 0.178 -R9A HBF H H 0.000 -22.971 -2.122 -0.410 -R9A CBG C CH1 0.000 -24.129 -0.501 -0.824 -R9A HBG H H 0.000 -23.737 -0.931 -1.767 -R9A CBH C CH2 0.000 -25.615 -0.541 -1.066 -R9A HBH H H 0.000 -26.154 0.096 -0.378 -R9A HBH1 H H 0.000 -26.007 -1.548 -1.004 -R9A CBI C CH2 0.000 -25.784 -0.009 -2.502 -R9A HBI H H 0.000 -26.835 -0.017 -2.780 -R9A HBI1 H H 0.000 -25.222 -0.629 -3.196 -R9A CBJ C CH2 0.000 -25.264 1.391 -2.548 -R9A HBJ H H 0.000 -25.917 2.011 -1.928 -R9A HBJ1 H H 0.000 -25.318 1.733 -3.585 -R9A CBK C CH2 0.000 -23.840 1.501 -2.052 -R9A HBK1 H H 0.000 -23.646 2.561 -1.927 -R9A HBK H H 0.000 -23.214 1.113 -2.847 -R9A NBL N NT 0.000 -23.547 0.820 -0.842 -R9A NCA N NT 0.000 -20.762 2.349 -1.418 -R9A CCB C CH2 0.000 -20.918 2.317 -2.808 -R9A HCB H H 0.000 -21.974 2.398 -3.045 -R9A HCB1 H H 0.000 -20.536 1.374 -3.183 -R9A CCC C CH2 0.000 -20.158 3.470 -3.459 -R9A HCC H H 0.000 -20.473 3.523 -4.498 -R9A HCC1 H H 0.000 -19.099 3.229 -3.414 -R9A CCD C CH2 0.000 -20.403 4.803 -2.789 -R9A HCD H H 0.000 -21.441 5.100 -2.915 -R9A HCD1 H H 0.000 -19.755 5.562 -3.220 -R9A CCE C CH2 0.000 -20.092 4.652 -1.303 -R9A HCE1 H H 0.000 -20.208 5.584 -0.766 -R9A HCE H H 0.000 -19.097 4.261 -1.133 -R9A CCF C CH1 0.000 -21.128 3.645 -0.808 -R9A HCF H H 0.000 -22.147 3.948 -1.106 -R9A CCG C CH1 0.000 -21.031 3.475 0.677 -R9A HCG H H 0.000 -20.006 3.139 0.847 -R9A CCH C C1 0.000 -21.174 4.714 1.549 -R9A HCH H H 0.000 -21.379 5.714 1.178 -R9A CCI C C1 0.000 -20.987 4.348 3.027 -R9A HCI H H 0.000 -20.333 4.878 3.720 -R9A CCJ C CH2 0.000 -21.839 3.148 3.389 -R9A HCJ H H 0.000 -22.869 3.499 3.444 -R9A HCJ1 H H 0.000 -21.515 2.820 4.377 -R9A CCK C CH2 0.000 -21.749 1.975 2.404 -R9A HCK1 H H 0.000 -22.545 1.293 2.677 -R9A HCK H H 0.000 -20.792 1.503 2.588 -R9A NCL N NT 0.000 -21.859 2.309 1.018 -R9A NAD N NR6 0.000 -20.985 -0.632 -1.776 -R9A CAC C CR66 0.000 -19.767 -1.229 -1.434 -R9A CAE C CR16 0.000 -21.507 -1.126 -2.948 -R9A HAE H H 0.000 -22.311 -0.567 -3.409 -R9A CAF C CR16 0.000 -21.100 -2.246 -3.568 -R9A HAF H H 0.000 -21.697 -2.613 -4.395 -R9A CAG C CR16 0.000 -19.970 -2.961 -3.220 -R9A HAG H H 0.000 -19.625 -3.828 -3.762 -R9A CAH C CR66 0.000 -19.332 -2.458 -2.118 -R9A CAI C CR16 0.000 -18.181 -3.153 -1.631 -R9A HAI H H 0.000 -17.836 -4.034 -2.152 -R9A CAJ C CR16 0.000 -17.526 -2.736 -0.548 -R9A HAJ H H 0.000 -16.676 -3.299 -0.194 +R9A RU RU RU RU 6.00 9.065 16.329 21.424 +R9A CM2 CM2 C CH3 0 3.005 0.316 26.485 +R9A NNG NNG N NH0 0 4.064 -0.259 25.658 +R9A CM1 CM1 C CH3 0 4.614 -1.580 25.956 +R9A CNE CNE C CR6 0 4.550 0.455 24.584 +R9A CNF CNF C CR16 0 5.688 1.273 24.719 +R9A CNA CNA C CR6 0 6.167 2.011 23.639 +R9A CNB CNB C CR16 0 5.545 1.925 22.404 +R9A CNC CNC C CR16 0 4.433 1.124 22.258 +R9A CND CND C CR16 0 3.931 0.395 23.320 +R9A OL5 OL5 O O 0 7.282 2.822 23.698 +R9A CL4 CL4 C CH2 0 7.404 3.870 24.691 +R9A CL3 CL3 C CH2 0 6.483 5.044 24.409 +R9A CL2 CL2 C CH2 0 6.514 6.146 25.474 +R9A CL1 CL1 C CH2 0 5.254 6.386 26.317 +R9A CAK CAK C CR66 0 8.701 11.990 23.028 +R9A CAJ CAJ C CR16 0 9.219 10.730 22.576 +R9A CAB CAB C CR66 0 9.110 13.185 22.371 +R9A CAC CAC C CR66 0 10.047 13.102 21.258 +R9A CAH CAH C CR66 0 10.517 11.821 20.871 +R9A CA0 CA0 C CR6 0 7.777 12.078 24.135 +R9A CAI CAI C CR16 0 10.070 10.655 21.547 +R9A CAG CAG C CR16 0 11.419 11.732 19.812 +R9A CAF CAF C CR16 0 11.830 12.852 19.193 +R9A CAE CAE C CR16 0 11.339 14.083 19.640 +R9A NAD NAD N NRD6 -1 10.481 14.256 20.647 +R9A NAA NAA N NRD6 -1 8.628 14.405 22.732 +R9A CAN CAN C CR16 0 7.820 14.435 23.779 +R9A CAM CAM C CR16 0 7.363 13.329 24.493 +R9A NCL NCL N NRD6 -1 8.249 16.043 19.129 +R9A CCK CCK C CH2 0 7.161 15.561 18.218 +R9A CCJ CCJ C CH2 0 6.343 16.711 17.636 +R9A CCI CCI C CR16 0 6.990 18.047 17.633 +R9A CCG CCG C CH1 0 9.091 17.096 18.419 +R9A CCH CCH C CR16 0 8.234 18.263 18.030 +R9A CCF CCF C CH1 0 10.394 17.431 19.162 +R9A CCE CCE C CH2 0 11.477 18.105 18.327 +R9A CCD CCD C CH2 0 12.796 18.240 19.116 +R9A CCC CCC C CH2 0 12.578 18.924 20.459 +R9A CCB CCB C CH2 0 11.423 18.342 21.232 +R9A NCA NCA N NRD6 -1 10.162 18.132 20.444 +R9A NBL NBL N NRD6 -1 9.659 17.208 23.653 +R9A CBK CBK C CH2 0 10.802 17.281 24.634 +R9A CL0 CL0 C CH2 0 4.249 7.469 25.904 +R9A CBJ CBJ C CH2 0 11.332 18.676 24.878 +R9A CBI CBI C CH2 0 10.295 19.804 24.898 +R9A CL6 CL6 C CH2 0 5.713 9.597 26.550 +R9A CL7 CL7 C CH2 0 6.282 10.931 26.068 +R9A CL5 CL5 C CH2 0 4.674 8.918 25.647 +R9A CBG CBG C CH1 0 8.537 18.169 24.090 +R9A CL8 CL8 C CH2 0 7.306 10.869 24.925 +R9A CBH CBH C CH2 0 9.081 19.583 23.962 +R9A CBF CBF C CH1 0 7.156 17.853 23.448 +R9A CBE CBE C CH2 0 5.949 18.736 23.737 +R9A CBD CBD C CH2 0 4.646 18.033 23.275 +R9A CBC CBC C CH2 0 4.714 17.612 21.811 +R9A CBB CBB C CH2 0 6.011 16.939 21.435 +R9A NBA NBA N NRD6 -1 7.250 17.601 21.976 +R9A HM23 HM23 H H 0 2.765 -0.285 27.213 +R9A HM22 HM22 H H 0 2.217 0.479 25.937 +R9A HM21 HM21 H H 0 3.309 1.162 26.859 +R9A HM13 HM13 H H 0 4.326 -1.885 26.836 +R9A HM12 HM12 H H 0 5.586 -1.538 25.941 +R9A HM11 HM11 H H 0 4.314 -2.216 25.284 +R9A HNF HNF H H 0 6.111 1.327 25.558 +R9A HNB HNB H H 0 5.877 2.418 21.669 +R9A HNC HNC H H 0 4.008 1.074 21.420 +R9A HND HND H H 0 3.169 -0.145 23.202 +R9A HL91 HL91 H H 0 8.335 4.187 24.704 +R9A HL92 HL92 H H 0 7.207 3.503 25.582 +R9A HL81 HL81 H H 0 5.563 4.710 24.317 +R9A HL82 HL82 H H 0 6.738 5.439 23.547 +R9A HL71 HL71 H H 0 6.755 6.985 25.026 +R9A HL72 HL72 H H 0 7.250 5.957 26.099 +R9A HL61 HL61 H H 0 5.548 6.592 27.231 +R9A HL62 HL62 H H 0 4.762 5.538 26.379 +R9A HAJ HAJ H H 0 8.950 9.938 22.995 +R9A HAI HAI H H 0 10.403 9.815 21.280 +R9A HAG HAG H H 0 11.737 10.891 19.533 +R9A HAF HAF H H 0 12.442 12.811 18.479 +R9A HAE HAE H H 0 11.647 14.836 19.196 +R9A HAN HAN H H 0 7.506 15.249 24.049 +R9A HAM HAM H H 0 6.764 13.448 25.207 +R9A HCK HCK H H 0 6.577 14.973 18.735 +R9A HCK1 HCK1 H H 0 7.552 15.033 17.492 +R9A HCJ HCJ H H 0 5.507 16.792 18.135 +R9A HCJ1 HCJ1 H H 0 6.105 16.498 16.712 +R9A HCI HCI H H 0 6.487 18.797 17.346 +R9A HCG HCG H H 0 9.363 16.697 17.551 +R9A HCH HCH H H 0 8.577 19.148 18.046 +R9A HCF HCF H H 0 10.761 16.593 19.458 +R9A HCE HCE H H 0 11.165 18.996 18.051 +R9A HCE1 HCE1 H H 0 11.638 17.572 17.514 +R9A HCD HCD H H 0 13.439 18.760 18.586 +R9A HCD1 HCD1 H H 0 13.180 17.347 19.262 +R9A HCC HCC H H 0 12.413 19.853 20.320 +R9A HCC1 HCC1 H H 0 13.369 18.841 20.989 +R9A HCB HCB H H 0 11.204 18.937 21.945 +R9A HCB1 HCB1 H H 0 11.685 17.506 21.617 +R9A HBK HBK H H 0 11.505 16.734 24.284 +R9A HBK1 HBK1 H H 0 10.521 16.897 25.465 +R9A HL51 HL51 H H 0 3.551 7.492 26.594 +R9A HL52 HL52 H H 0 3.804 7.152 25.088 +R9A HBJ HBJ H H 0 11.981 18.867 24.205 +R9A HBJ1 HBJ1 H H 0 11.792 18.670 25.715 +R9A HBI HBI H H 0 10.736 20.644 24.644 +R9A HBI1 HBI1 H H 0 9.965 19.914 25.816 +R9A HL31 HL31 H H 0 5.301 9.744 27.430 +R9A HL32 HL32 H H 0 6.464 8.981 26.689 +R9A HL21 HL21 H H 0 6.699 11.381 26.835 +R9A HL22 HL22 H H 0 5.532 11.502 25.790 +R9A HL41 HL41 H H 0 3.863 9.470 25.670 +R9A HL42 HL42 H H 0 5.004 8.961 24.723 +R9A HBG HBG H H 0 8.414 17.997 25.059 +R9A HL11 HL11 H H 0 8.111 10.458 25.302 +R9A HL12 HL12 H H 0 6.962 10.242 24.258 +R9A HBH HBH H H 0 9.346 19.746 23.029 +R9A HBH1 HBH1 H H 0 8.378 20.231 24.195 +R9A HBF HBF H H 0 6.907 16.991 23.821 +R9A HBE HBE H H 0 6.051 19.593 23.265 +R9A HBE1 HBE1 H H 0 5.901 18.918 24.703 +R9A HBD HBD H H 0 3.888 18.644 23.402 +R9A HBD1 HBD1 H H 0 4.489 17.240 23.834 +R9A HBC HBC H H 0 4.601 18.379 21.255 +R9A HBC1 HBC1 H H 0 3.998 17.008 21.624 +R9A HBB HBB H H 0 6.092 16.950 20.488 +R9A HBB1 HBB1 H H 0 5.993 16.024 21.719 loop_ _chem_comp_tree.comp_id @@ -153,291 +155,423 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R9A CM1 n/a NNG START -R9A HM13 CM1 . . -R9A HM12 CM1 . . -R9A HM11 CM1 . . -R9A NNG CM1 CNE . -R9A CM2 NNG HM23 . -R9A HM21 CM2 . . -R9A HM22 CM2 . . -R9A HM23 CM2 . . -R9A CNE NNG CND . -R9A CND CNE CNC . -R9A HND CND . . -R9A CNC CND CNB . -R9A HNC CNC . . -R9A CNB CNC CNA . -R9A HNB CNB . . -R9A CNA CNB OL5 . -R9A CNF CNA HNF . -R9A HNF CNF . . -R9A OL5 CNA CL4 . -R9A CL4 OL5 CL3 . -R9A HL91 CL4 . . -R9A HL92 CL4 . . -R9A CL3 CL4 CL2 . -R9A HL81 CL3 . . -R9A HL82 CL3 . . -R9A CL2 CL3 CL1 . -R9A HL71 CL2 . . -R9A HL72 CL2 . . -R9A CL1 CL2 CL0 . -R9A HL61 CL1 . . -R9A HL62 CL1 . . -R9A CL0 CL1 CL5 . -R9A HL51 CL0 . . -R9A HL52 CL0 . . -R9A CL5 CL0 CL6 . -R9A HL41 CL5 . . -R9A HL42 CL5 . . -R9A CL6 CL5 CL7 . -R9A HL31 CL6 . . -R9A HL32 CL6 . . -R9A CL7 CL6 CL8 . -R9A HL21 CL7 . . -R9A HL22 CL7 . . -R9A CL8 CL7 CA0 . -R9A HL11 CL8 . . -R9A HL12 CL8 . . -R9A CA0 CL8 CAM . -R9A CAK CA0 . . -R9A CAM CA0 CAN . -R9A HAM CAM . . -R9A CAN CAM NAA . -R9A HAN CAN . . -R9A NAA CAN RU . -R9A CAB NAA . . -R9A RU NAA NAD . -R9A NBA RU CBF . -R9A CBB NBA CBC . -R9A HBB CBB . . -R9A HBB1 CBB . . -R9A CBC CBB CBD . -R9A HBC CBC . . -R9A HBC1 CBC . . -R9A CBD CBC CBE . -R9A HBD CBD . . -R9A HBD0 CBD . . -R9A CBE CBD HBE . -R9A HBE0 CBE . . -R9A HBE CBE . . -R9A CBF NBA CBG . -R9A HBF CBF . . -R9A CBG CBF NBL . -R9A HBG CBG . . -R9A CBH CBG CBI . -R9A HBH CBH . . -R9A HBH1 CBH . . -R9A CBI CBH CBJ . -R9A HBI CBI . . -R9A HBI1 CBI . . -R9A CBJ CBI CBK . -R9A HBJ CBJ . . -R9A HBJ1 CBJ . . -R9A CBK CBJ HBK . -R9A HBK1 CBK . . -R9A HBK CBK . . -R9A NBL CBG . . -R9A NCA RU CCF . -R9A CCB NCA CCC . -R9A HCB CCB . . -R9A HCB1 CCB . . -R9A CCC CCB CCD . -R9A HCC CCC . . -R9A HCC1 CCC . . -R9A CCD CCC CCE . -R9A HCD CCD . . -R9A HCD1 CCD . . -R9A CCE CCD HCE . -R9A HCE1 CCE . . -R9A HCE CCE . . -R9A CCF NCA CCG . -R9A HCF CCF . . -R9A CCG CCF NCL . -R9A HCG CCG . . -R9A CCH CCG CCI . -R9A HCH CCH . . -R9A CCI CCH CCJ . -R9A HCI CCI . . -R9A CCJ CCI CCK . -R9A HCJ CCJ . . -R9A HCJ1 CCJ . . -R9A CCK CCJ HCK . -R9A HCK1 CCK . . -R9A HCK CCK . . -R9A NCL CCG . . -R9A NAD RU CAE . -R9A CAC NAD . . -R9A CAE NAD CAF . -R9A HAE CAE . . -R9A CAF CAE CAG . -R9A HAF CAF . . -R9A CAG CAF CAH . -R9A HAG CAG . . -R9A CAH CAG CAI . -R9A CAI CAH CAJ . -R9A HAI CAI . . -R9A CAJ CAI HAJ . -R9A HAJ CAJ . END -R9A CNE CNF . ADD -R9A CAK CAJ . ADD -R9A CAK CAB . ADD -R9A CAB CAC . ADD -R9A CAC CAH . ADD -R9A RU NCL . ADD -R9A RU NBL . ADD -R9A NCL CCK . ADD -R9A CCF CCE . ADD -R9A NBL CBK . ADD -R9A CBF CBE . ADD +R9A CM1 n/a NNG START +R9A HM13 CM1 . . +R9A HM12 CM1 . . +R9A HM11 CM1 . . +R9A NNG CM1 CNE . +R9A CM2 NNG HM23 . +R9A HM21 CM2 . . +R9A HM22 CM2 . . +R9A HM23 CM2 . . +R9A CNE NNG CND . +R9A CND CNE CNC . +R9A HND CND . . +R9A CNC CND CNB . +R9A HNC CNC . . +R9A CNB CNC CNA . +R9A HNB CNB . . +R9A CNA CNB OL5 . +R9A CNF CNA HNF . +R9A HNF CNF . . +R9A OL5 CNA CL4 . +R9A CL4 OL5 CL3 . +R9A HL91 CL4 . . +R9A HL92 CL4 . . +R9A CL3 CL4 CL2 . +R9A HL81 CL3 . . +R9A HL82 CL3 . . +R9A CL2 CL3 CL1 . +R9A HL71 CL2 . . +R9A HL72 CL2 . . +R9A CL1 CL2 CL0 . +R9A HL61 CL1 . . +R9A HL62 CL1 . . +R9A CL0 CL1 CL5 . +R9A HL51 CL0 . . +R9A HL52 CL0 . . +R9A CL5 CL0 CL6 . +R9A HL41 CL5 . . +R9A HL42 CL5 . . +R9A CL6 CL5 CL7 . +R9A HL31 CL6 . . +R9A HL32 CL6 . . +R9A CL7 CL6 CL8 . +R9A HL21 CL7 . . +R9A HL22 CL7 . . +R9A CL8 CL7 CA0 . +R9A HL11 CL8 . . +R9A HL12 CL8 . . +R9A CA0 CL8 CAM . +R9A CAK CA0 . . +R9A CAM CA0 CAN . +R9A HAM CAM . . +R9A CAN CAM NAA . +R9A HAN CAN . . +R9A NAA CAN RU . +R9A CAB NAA . . +R9A RU NAA NAD . +R9A NBA RU CBF . +R9A CBB NBA CBC . +R9A HBB CBB . . +R9A HBB1 CBB . . +R9A CBC CBB CBD . +R9A HBC CBC . . +R9A HBC1 CBC . . +R9A CBD CBC CBE . +R9A HBD CBD . . +R9A HBD0 CBD . . +R9A CBE CBD HBE . +R9A HBE0 CBE . . +R9A HBE CBE . . +R9A CBF NBA CBG . +R9A HBF CBF . . +R9A CBG CBF NBL . +R9A HBG CBG . . +R9A CBH CBG CBI . +R9A HBH CBH . . +R9A HBH1 CBH . . +R9A CBI CBH CBJ . +R9A HBI CBI . . +R9A HBI1 CBI . . +R9A CBJ CBI CBK . +R9A HBJ CBJ . . +R9A HBJ1 CBJ . . +R9A CBK CBJ HBK . +R9A HBK1 CBK . . +R9A HBK CBK . . +R9A NBL CBG . . +R9A NCA RU CCF . +R9A CCB NCA CCC . +R9A HCB CCB . . +R9A HCB1 CCB . . +R9A CCC CCB CCD . +R9A HCC CCC . . +R9A HCC1 CCC . . +R9A CCD CCC CCE . +R9A HCD CCD . . +R9A HCD1 CCD . . +R9A CCE CCD HCE . +R9A HCE1 CCE . . +R9A HCE CCE . . +R9A CCF NCA CCG . +R9A HCF CCF . . +R9A CCG CCF NCL . +R9A HCG CCG . . +R9A CCH CCG CCI . +R9A HCH CCH . . +R9A CCI CCH CCJ . +R9A HCI CCI . . +R9A CCJ CCI CCK . +R9A HCJ CCJ . . +R9A HCJ1 CCJ . . +R9A CCK CCJ HCK . +R9A HCK1 CCK . . +R9A HCK CCK . . +R9A NCL CCG . . +R9A NAD RU CAE . +R9A CAC NAD . . +R9A CAE NAD CAF . +R9A HAE CAE . . +R9A CAF CAE CAG . +R9A HAF CAF . . +R9A CAG CAF CAH . +R9A HAG CAG . . +R9A CAH CAG CAI . +R9A CAI CAH CAJ . +R9A HAI CAI . . +R9A CAJ CAI HAJ . +R9A HAJ CAJ . END +R9A CNE CNF . ADD +R9A CAK CAJ . ADD +R9A CAK CAB . ADD +R9A CAB CAC . ADD +R9A CAC CAH . ADD +R9A RU NCL . ADD +R9A RU NBL . ADD +R9A NCL CCK . ADD +R9A CCF CCE . ADD +R9A NBL CBK . ADD +R9A CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R9A CM2 C(NC[6a]C)(H)3 +R9A NNG N(C[6a]C[6a]2)(CH3)2 +R9A CM1 C(NC[6a]C)(H)3 +R9A CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R9A CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R9A CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R9A CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R9A CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R9A CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R9A OL5 O(C[6a]C[6a]2)(CCHH) +R9A CL4 C(OC[6a])(CCHH)(H)2 +R9A CL3 C(CCHH)(CHHO)(H)2 +R9A CL2 C(CCHH)2(H)2 +R9A CL1 C(CCHH)2(H)2 +R9A CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R9A CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R9A CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R9A CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +R9A CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R9A CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R9A CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R9A CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +R9A CAF C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R9A CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R9A NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R9A NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R9A CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +R9A CAM C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +R9A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R9A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R9A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R9A CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R9A CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R9A CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R9A CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R9A CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R9A CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R9A CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R9A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R9A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R9A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R9A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R9A CL0 C(CCHH)2(H)2 +R9A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R9A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R9A CL6 C(CCHH)2(H)2 +R9A CL7 C(CC[6a]HH)(CCHH)(H)2 +R9A CL5 C(CCHH)2(H)2 +R9A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R9A CL8 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 +R9A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R9A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R9A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R9A CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R9A CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R9A CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R9A NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R9A HM23 H(CHHN) +R9A HM22 H(CHHN) +R9A HM21 H(CHHN) +R9A HM13 H(CHHN) +R9A HM12 H(CHHN) +R9A HM11 H(CHHN) +R9A HNF H(C[6a]C[6a]2) +R9A HNB H(C[6a]C[6a]2) +R9A HNC H(C[6a]C[6a]2) +R9A HND H(C[6a]C[6a]2) +R9A HL91 H(CCHO) +R9A HL92 H(CCHO) +R9A HL81 H(CCCH) +R9A HL82 H(CCCH) +R9A HL71 H(CCCH) +R9A HL72 H(CCCH) +R9A HL61 H(CCCH) +R9A HL62 H(CCCH) +R9A HAJ H(C[6a]C[6a,6a]C[6a]) +R9A HAI H(C[6a]C[6a,6a]C[6a]) +R9A HAG H(C[6a]C[6a,6a]C[6a]) +R9A HAF H(C[6a]C[6a]2) +R9A HAE H(C[6a]C[6a]N[6a]) +R9A HAN H(C[6a]C[6a]N[6a]) +R9A HAM H(C[6a]C[6a]2) +R9A HCK H(C[6]C[6]N[6]H) +R9A HCK1 H(C[6]C[6]N[6]H) +R9A HCJ H(C[6]C[6]2H) +R9A HCJ1 H(C[6]C[6]2H) +R9A HCI H(C[6]C[6]2) +R9A HCG H(C[6]C[6]2N[6]) +R9A HCH H(C[6]C[6]2) +R9A HCF H(C[6]C[6]2N[6]) +R9A HCE H(C[6]C[6]2H) +R9A HCE1 H(C[6]C[6]2H) +R9A HCD H(C[6]C[6]2H) +R9A HCD1 H(C[6]C[6]2H) +R9A HCC H(C[6]C[6]2H) +R9A HCC1 H(C[6]C[6]2H) +R9A HCB H(C[6]C[6]N[6]H) +R9A HCB1 H(C[6]C[6]N[6]H) +R9A HBK H(C[6]C[6]N[6]H) +R9A HBK1 H(C[6]C[6]N[6]H) +R9A HL51 H(CCCH) +R9A HL52 H(CCCH) +R9A HBJ H(C[6]C[6]2H) +R9A HBJ1 H(C[6]C[6]2H) +R9A HBI H(C[6]C[6]2H) +R9A HBI1 H(C[6]C[6]2H) +R9A HL31 H(CCCH) +R9A HL32 H(CCCH) +R9A HL21 H(CCCH) +R9A HL22 H(CCCH) +R9A HL41 H(CCCH) +R9A HL42 H(CCCH) +R9A HBG H(C[6]C[6]2N[6]) +R9A HL11 H(CC[6a]CH) +R9A HL12 H(CC[6a]CH) +R9A HBH H(C[6]C[6]2H) +R9A HBH1 H(C[6]C[6]2H) +R9A HBF H(C[6]C[6]2N[6]) +R9A HBE H(C[6]C[6]2H) +R9A HBE1 H(C[6]C[6]2H) +R9A HBD H(C[6]C[6]2H) +R9A HBD1 H(C[6]C[6]2H) +R9A HBC H(C[6]C[6]2H) +R9A HBC1 H(C[6]C[6]2H) +R9A HBB H(C[6]C[6]N[6]H) +R9A HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R9A CM2 NNG single 1.466 0.020 1.466 0.020 -R9A HM23 CM2 single 1.089 0.010 0.989 0.005 -R9A HM22 CM2 single 1.089 0.010 0.989 0.005 -R9A HM21 CM2 single 1.089 0.010 0.989 0.005 -R9A NNG CM1 single 1.465 0.020 1.465 0.020 -R9A CNE NNG single 1.396 0.020 1.396 0.020 -R9A HM13 CM1 single 1.089 0.010 0.989 0.005 -R9A HM12 CM1 single 1.089 0.010 0.989 0.005 -R9A HM11 CM1 single 1.089 0.010 0.989 0.005 -R9A CNE CNF single 1.389 0.020 1.389 0.020 -R9A CND CNE double 1.390 0.020 1.390 0.020 -R9A CNF CNA double 1.386 0.020 1.386 0.020 -R9A HNF CNF single 1.082 0.013 0.975 0.010 -R9A CNA CNB single 1.388 0.020 1.388 0.020 -R9A OL5 CNA single 1.359 0.020 1.359 0.020 -R9A CNB CNC double 1.382 0.020 1.382 0.020 -R9A HNB CNB single 1.082 0.013 0.975 0.010 -R9A CNC CND single 1.381 0.020 1.381 0.020 -R9A HNC CNC single 1.082 0.013 0.975 0.010 -R9A HND CND single 1.082 0.013 0.975 0.010 -R9A CL4 OL5 single 1.429 0.020 1.429 0.020 -R9A CL3 CL4 single 1.529 0.020 1.529 0.020 -R9A HL91 CL4 single 1.089 0.010 0.989 0.005 -R9A HL92 CL4 single 1.089 0.010 0.989 0.005 -R9A CL2 CL3 single 1.530 0.020 1.530 0.020 -R9A HL81 CL3 single 1.089 0.010 0.989 0.005 -R9A HL82 CL3 single 1.089 0.010 0.989 0.005 -R9A CL1 CL2 single 1.530 0.020 1.530 0.020 -R9A HL71 CL2 single 1.089 0.010 0.989 0.005 -R9A HL72 CL2 single 1.089 0.010 0.989 0.005 -R9A CL0 CL1 single 1.530 0.020 1.530 0.020 -R9A HL61 CL1 single 1.089 0.010 0.989 0.005 -R9A HL62 CL1 single 1.089 0.010 0.989 0.005 -R9A CAK CAJ single 1.458 0.020 1.458 0.020 -R9A CAK CAB single 1.471 0.020 1.471 0.020 -R9A CAK CA0 double 1.388 0.020 1.388 0.020 -R9A CAJ CAI double 1.356 0.020 1.356 0.020 -R9A HAJ CAJ single 1.082 0.013 0.975 0.010 -R9A CAB CAC double 1.323 0.020 1.323 0.020 -R9A CAB NAA single 1.399 0.020 1.399 0.020 -R9A CAC CAH single 1.468 0.020 1.468 0.020 -R9A CAC NAD single 1.398 0.020 1.398 0.020 -R9A CAI CAH single 1.458 0.020 1.458 0.020 -R9A CAH CAG double 1.389 0.020 1.389 0.020 -R9A CAM CA0 single 1.410 0.020 1.410 0.020 -R9A CA0 CL8 single 1.506 0.020 1.506 0.020 -R9A HAI CAI single 1.082 0.013 0.975 0.010 -R9A CAG CAF single 1.409 0.020 1.409 0.020 -R9A HAG CAG single 1.082 0.013 0.975 0.010 -R9A CAF CAE double 1.347 0.020 1.347 0.020 -R9A HAF CAF single 1.082 0.013 0.975 0.010 -R9A CAE NAD single 1.387 0.020 1.387 0.020 -R9A HAE CAE single 1.082 0.013 0.975 0.010 -R9A NAD RU single 2.033 0.020 2.033 0.020 -R9A NAA CAN single 1.386 0.020 1.386 0.020 -R9A RU NAA single 2.036 0.020 2.036 0.020 -R9A CAN CAM double 1.347 0.020 1.347 0.020 -R9A HAN CAN single 1.082 0.013 0.975 0.010 -R9A HAM CAM single 1.082 0.013 0.975 0.010 -R9A RU NCL single 2.120 0.020 2.120 0.020 -R9A NCA RU single 2.102 0.020 2.102 0.020 -R9A RU NBL single 2.116 0.020 2.116 0.020 -R9A NBA RU single 2.122 0.020 2.122 0.020 -R9A NCL CCK single 1.448 0.020 1.448 0.020 -R9A NCL CCG single 1.484 0.020 1.484 0.020 -R9A CCK CCJ single 1.536 0.020 1.536 0.020 -R9A HCK CCK single 1.089 0.010 0.989 0.005 -R9A HCK1 CCK single 1.089 0.010 0.989 0.005 -R9A CCJ CCI single 1.531 0.020 1.531 0.020 -R9A HCJ CCJ single 1.089 0.010 0.989 0.005 -R9A HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R9A CCI CCH double 1.539 0.020 1.539 0.020 -R9A HCI CCI single 1.082 0.013 0.975 0.010 -R9A CCH CCG single 1.521 0.020 1.521 0.020 -R9A CCG CCF single 1.514 0.020 1.514 0.020 -R9A HCG CCG single 1.089 0.010 0.989 0.005 -R9A HCH CCH single 1.082 0.013 0.975 0.010 -R9A CCF CCE single 1.522 0.020 1.522 0.020 -R9A CCF NCA single 1.469 0.020 1.469 0.020 -R9A HCF CCF single 1.089 0.010 0.989 0.005 -R9A CCE CCD single 1.545 0.020 1.545 0.020 -R9A HCE CCE single 1.089 0.010 0.989 0.005 -R9A HCE1 CCE single 1.089 0.010 0.989 0.005 -R9A CCD CCC single 1.534 0.020 1.534 0.020 -R9A HCD CCD single 1.089 0.010 0.989 0.005 -R9A HCD1 CCD single 1.089 0.010 0.989 0.005 -R9A CCC CCB single 1.547 0.020 1.547 0.020 -R9A HCC CCC single 1.089 0.010 0.989 0.005 -R9A HCC1 CCC single 1.089 0.010 0.989 0.005 -R9A CCB NCA single 1.435 0.020 1.435 0.020 -R9A HCB CCB single 1.089 0.010 0.989 0.005 -R9A HCB1 CCB single 1.089 0.010 0.989 0.005 -R9A NBL CBK single 1.440 0.020 1.440 0.020 -R9A NBL CBG single 1.481 0.020 1.481 0.020 -R9A CBK CBJ single 1.535 0.020 1.535 0.020 -R9A HBK CBK single 1.089 0.010 0.989 0.005 -R9A HBK1 CBK single 1.089 0.010 0.989 0.005 -R9A CL5 CL0 single 1.530 0.020 1.530 0.020 -R9A HL51 CL0 single 1.089 0.010 0.989 0.005 -R9A HL52 CL0 single 1.089 0.010 0.989 0.005 -R9A CBJ CBI single 1.528 0.020 1.528 0.020 -R9A HBJ CBJ single 1.089 0.010 0.989 0.005 -R9A HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R9A CBI CBH single 1.544 0.020 1.544 0.020 -R9A HBI CBI single 1.089 0.010 0.989 0.005 -R9A HBI1 CBI single 1.089 0.010 0.989 0.005 -R9A CL7 CL6 single 1.530 0.020 1.530 0.020 -R9A CL6 CL5 single 1.530 0.020 1.530 0.020 -R9A HL31 CL6 single 1.089 0.010 0.989 0.005 -R9A HL32 CL6 single 1.089 0.010 0.989 0.005 -R9A CL8 CL7 single 1.530 0.020 1.530 0.020 -R9A HL21 CL7 single 1.089 0.010 0.989 0.005 -R9A HL22 CL7 single 1.089 0.010 0.989 0.005 -R9A HL41 CL5 single 1.089 0.010 0.989 0.005 -R9A HL42 CL5 single 1.089 0.010 0.989 0.005 -R9A CBH CBG single 1.523 0.020 1.523 0.020 -R9A CBG CBF single 1.495 0.020 1.495 0.020 -R9A HBG CBG single 1.089 0.010 0.989 0.005 -R9A HL11 CL8 single 1.089 0.010 0.989 0.005 -R9A HL12 CL8 single 1.089 0.010 0.989 0.005 -R9A HBH CBH single 1.089 0.010 0.989 0.005 -R9A HBH1 CBH single 1.089 0.010 0.989 0.005 -R9A CBF CBE single 1.503 0.020 1.503 0.020 -R9A CBF NBA single 1.495 0.020 1.495 0.020 -R9A HBF CBF single 1.089 0.010 0.989 0.005 -R9A CBE CBD single 1.322 0.020 1.322 0.020 -R9A HBE CBE single 1.089 0.010 0.989 0.005 -R9A CBD CBC single 1.501 0.020 1.501 0.020 -R9A HBD CBD single 1.089 0.010 0.989 0.005 -R9A CBC CBB single 1.528 0.020 1.528 0.020 -R9A HBC CBC single 1.089 0.010 0.989 0.005 -R9A HBC1 CBC single 1.089 0.010 0.989 0.005 -R9A CBB NBA single 1.455 0.020 1.455 0.020 -R9A HBB CBB single 1.089 0.010 0.989 0.005 -R9A HBB1 CBB single 1.089 0.010 0.989 0.005 -R9A HBE0 CBE single 1.089 0.010 0.989 0.005 -R9A HBD0 CBD single 1.089 0.010 0.989 0.005 +R9A NAD RU SING n 2.07 0.06 2.07 0.06 +R9A NAA RU SING n 2.07 0.06 2.07 0.06 +R9A RU NCL SING n 2.07 0.06 2.07 0.06 +R9A RU NCA SING n 2.07 0.06 2.07 0.06 +R9A RU NBL SING n 2.07 0.06 2.07 0.06 +R9A RU NBA SING n 2.07 0.06 2.07 0.06 +R9A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R9A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R9A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R9A CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R9A CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R9A CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R9A CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R9A CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R9A CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R9A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R9A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R9A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R9A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R9A CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 +R9A CL1 CL0 SINGLE n 1.523 0.0122 1.523 0.0122 +R9A CAK CAJ SINGLE y 1.434 0.0100 1.434 0.0100 +R9A CAK CAB SINGLE y 1.413 0.0100 1.413 0.0100 +R9A CAK CA0 DOUBLE y 1.437 0.0102 1.437 0.0102 +R9A CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 +R9A CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 +R9A CAB NAA SINGLE y 1.357 0.0117 1.357 0.0117 +R9A CAC CAH SINGLE y 1.411 0.0106 1.411 0.0106 +R9A CAC NAD SINGLE y 1.358 0.0123 1.358 0.0123 +R9A CAH CAI SINGLE y 1.430 0.0157 1.430 0.0157 +R9A CAH CAG DOUBLE y 1.402 0.0145 1.402 0.0145 +R9A CA0 CAM SINGLE y 1.372 0.0129 1.372 0.0129 +R9A CA0 CL8 SINGLE n 1.510 0.0100 1.510 0.0100 +R9A CAG CAF SINGLE y 1.357 0.0130 1.357 0.0130 +R9A CAF CAE DOUBLE y 1.402 0.0103 1.402 0.0103 +R9A CAE NAD SINGLE y 1.325 0.0104 1.325 0.0104 +R9A NAA CAN SINGLE y 1.325 0.0103 1.325 0.0103 +R9A CAN CAM DOUBLE y 1.403 0.0100 1.403 0.0100 +R9A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R9A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R9A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R9A CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R9A CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R9A CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R9A CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R9A CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R9A CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R9A CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R9A CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R9A CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R9A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R9A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R9A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R9A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R9A CL0 CL5 SINGLE n 1.523 0.0122 1.523 0.0122 +R9A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R9A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R9A CL6 CL7 SINGLE n 1.524 0.0119 1.524 0.0119 +R9A CL6 CL5 SINGLE n 1.523 0.0122 1.523 0.0122 +R9A CL7 CL8 SINGLE n 1.527 0.0100 1.527 0.0100 +R9A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R9A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R9A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R9A CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R9A CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R9A CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R9A CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R9A CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R9A CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R9A CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R9A CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R9A CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R9A CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R9A CL4 HL91 SINGLE n 1.092 0.0100 0.983 0.0200 +R9A CL4 HL92 SINGLE n 1.092 0.0100 0.983 0.0200 +R9A CL3 HL81 SINGLE n 1.092 0.0100 0.982 0.0161 +R9A CL3 HL82 SINGLE n 1.092 0.0100 0.982 0.0161 +R9A CL2 HL71 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL2 HL72 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL1 HL61 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL1 HL62 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CAJ HAJ SINGLE n 1.085 0.0150 0.937 0.0105 +R9A CAI HAI SINGLE n 1.085 0.0150 0.942 0.0181 +R9A CAG HAG SINGLE n 1.085 0.0150 0.941 0.0175 +R9A CAF HAF SINGLE n 1.085 0.0150 0.941 0.0183 +R9A CAE HAE SINGLE n 1.085 0.0150 0.942 0.0200 +R9A CAN HAN SINGLE n 1.085 0.0150 0.948 0.0194 +R9A CAM HAM SINGLE n 1.085 0.0150 0.943 0.0169 +R9A CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 +R9A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R9A CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 +R9A CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R9A CCI HCI SINGLE n 1.085 0.0150 0.947 0.0200 +R9A CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R9A CCH HCH SINGLE n 1.085 0.0150 0.948 0.0129 +R9A CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R9A CCE HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CCD HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CCC HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CCB HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CBK HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CL0 HL51 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL0 HL52 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CL6 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL6 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL7 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R9A CL7 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R9A CL5 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CL5 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 +R9A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R9A CL8 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 +R9A CL8 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 +R9A CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R9A CBE HBE SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R9A CBD HBD SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R9A CBC HBC SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R9A CBB HBB SINGLE n 1.092 0.0100 0.957 0.0111 +R9A CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -446,277 +580,265 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R9A HM13 CM1 HM12 109.489 3.000 -R9A HM13 CM1 HM11 109.476 3.000 -R9A HM12 CM1 HM11 109.509 3.000 -R9A HM13 CM1 NNG 109.459 3.000 -R9A HM12 CM1 NNG 109.428 3.000 -R9A HM11 CM1 NNG 109.467 3.000 -R9A CM1 NNG CM2 119.980 3.000 -R9A CM1 NNG CNE 120.021 3.000 -R9A CM2 NNG CNE 119.999 3.000 -R9A NNG CM2 HM21 109.446 3.000 -R9A NNG CM2 HM22 109.477 3.000 -R9A NNG CM2 HM23 109.416 3.000 -R9A HM21 CM2 HM22 109.523 3.000 -R9A HM21 CM2 HM23 109.478 3.000 -R9A HM22 CM2 HM23 109.487 3.000 -R9A NNG CNE CND 120.068 3.000 -R9A NNG CNE CNF 120.042 3.000 -R9A CND CNE CNF 119.890 3.000 -R9A CNE CND HND 119.967 3.000 -R9A CNE CND CNC 120.045 3.000 -R9A HND CND CNC 119.988 3.000 -R9A CND CNC HNC 119.905 3.000 -R9A CND CNC CNB 120.143 3.000 -R9A HNC CNC CNB 119.951 3.000 -R9A CNC CNB HNB 119.959 3.000 -R9A CNC CNB CNA 120.065 3.000 -R9A HNB CNB CNA 119.976 3.000 -R9A CNB CNA CNF 120.035 3.000 -R9A CNB CNA OL5 120.019 3.000 -R9A CNF CNA OL5 119.946 3.000 -R9A CNA CNF HNF 120.147 3.000 -R9A CNA CNF CNE 119.820 3.000 -R9A HNF CNF CNE 120.031 3.000 -R9A CNA OL5 CL4 106.812 3.000 -R9A OL5 CL4 HL91 109.444 3.000 -R9A OL5 CL4 HL92 109.464 3.000 -R9A OL5 CL4 CL3 109.523 3.000 -R9A HL91 CL4 HL92 109.459 3.000 -R9A HL91 CL4 CL3 109.463 3.000 -R9A HL92 CL4 CL3 109.475 3.000 -R9A CL4 CL3 HL81 109.463 3.000 -R9A CL4 CL3 HL82 109.475 3.000 -R9A CL4 CL3 CL2 109.506 3.000 -R9A HL81 CL3 HL82 109.459 3.000 -R9A HL81 CL3 CL2 109.447 3.000 -R9A HL82 CL3 CL2 109.478 3.000 -R9A CL3 CL2 HL71 109.447 3.000 -R9A CL3 CL2 HL72 109.478 3.000 -R9A CL3 CL2 CL1 109.483 3.000 -R9A HL71 CL2 HL72 109.459 3.000 -R9A HL71 CL2 CL1 109.450 3.000 -R9A HL72 CL2 CL1 109.511 3.000 -R9A CL2 CL1 HL61 109.450 3.000 -R9A CL2 CL1 HL62 109.511 3.000 -R9A CL2 CL1 CL0 109.483 3.000 -R9A HL61 CL1 HL62 109.459 3.000 -R9A HL61 CL1 CL0 109.447 3.000 -R9A HL62 CL1 CL0 109.478 3.000 -R9A CL1 CL0 HL51 109.447 3.000 -R9A CL1 CL0 HL52 109.519 3.000 -R9A CL1 CL0 CL5 109.521 3.000 -R9A HL51 CL0 HL52 109.467 3.000 -R9A HL51 CL0 CL5 109.454 3.000 -R9A HL52 CL0 CL5 109.419 3.000 -R9A CL0 CL5 HL41 109.454 3.000 -R9A CL0 CL5 HL42 109.420 3.000 -R9A CL0 CL5 CL6 109.521 3.000 -R9A HL41 CL5 HL42 109.467 3.000 -R9A HL41 CL5 CL6 109.447 3.000 -R9A HL42 CL5 CL6 109.519 3.000 -R9A CL5 CL6 HL31 109.447 3.000 -R9A CL5 CL6 HL32 109.478 3.000 -R9A CL5 CL6 CL7 109.483 3.000 -R9A HL31 CL6 HL32 109.459 3.000 -R9A HL31 CL6 CL7 109.450 3.000 -R9A HL32 CL6 CL7 109.511 3.000 -R9A CL6 CL7 HL21 109.450 3.000 -R9A CL6 CL7 HL22 109.511 3.000 -R9A CL6 CL7 CL8 109.463 3.000 -R9A HL21 CL7 HL22 109.459 3.000 -R9A HL21 CL7 CL8 109.478 3.000 -R9A HL22 CL7 CL8 109.466 3.000 -R9A CL7 CL8 HL11 109.478 3.000 -R9A CL7 CL8 HL12 109.435 3.000 -R9A CL7 CL8 CA0 109.479 3.000 -R9A HL11 CL8 HL12 109.511 3.000 -R9A HL11 CL8 CA0 109.480 3.000 -R9A HL12 CL8 CA0 109.444 3.000 -R9A CL8 CA0 CAK 121.072 3.000 -R9A CL8 CA0 CAM 119.518 3.000 -R9A CAK CA0 CAM 119.408 3.000 -R9A CA0 CAK CAJ 122.573 3.000 -R9A CA0 CAK CAB 118.092 3.000 -R9A CAJ CAK CAB 119.334 3.000 -R9A CA0 CAM HAM 119.267 3.000 -R9A CA0 CAM CAN 121.816 3.000 -R9A HAM CAM CAN 118.916 3.000 -R9A CAM CAN HAN 117.655 3.000 -R9A CAM CAN NAA 121.733 3.000 -R9A HAN CAN NAA 120.595 3.000 -R9A CAN NAA CAB 118.903 3.000 -R9A CAN NAA RU 133.215 3.000 -R9A CAB NAA RU 107.882 3.000 -R9A NAA CAB CAK 119.758 3.000 -R9A NAA CAB CAC 119.768 3.000 -R9A CAK CAB CAC 120.473 3.000 -R9A NAA RU NBA 92.069 3.000 -R9A NAA RU NCA 91.048 3.000 -R9A NAA RU NAD 83.716 3.000 -R9A NAA RU NCL 95.281 3.000 -R9A NAA RU NBL 167.145 3.000 -R9A NBA RU NCA 173.486 3.000 -R9A NBA RU NAD 93.336 3.000 -R9A NCA RU NAD 92.689 3.000 -R9A NCL RU NBL 87.665 3.000 -R9A NBA RU NCL 91.909 3.000 -R9A NCA RU NCL 82.107 3.000 -R9A NAD RU NCL 174.691 3.000 -R9A NBA RU NBL 75.303 3.000 -R9A NCA RU NBL 101.759 3.000 -R9A NAD RU NBL 94.457 3.000 -R9A RU NBA CBB 110.016 3.000 -R9A RU NBA CBF 105.048 3.000 -R9A CBB NBA CBF 104.120 3.000 -R9A NBA CBB HBB 109.547 3.000 -R9A NBA CBB HBB1 109.688 3.000 -R9A NBA CBB CBC 111.093 3.000 -R9A HBB CBB HBB1 109.336 3.000 -R9A HBB CBB CBC 108.204 3.000 -R9A HBB1 CBB CBC 108.939 3.000 -R9A CBB CBC HBC 108.316 3.000 -R9A CBB CBC HBC1 108.658 3.000 -R9A CBB CBC CBD 114.482 3.000 -R9A HBC CBC HBC1 108.138 3.000 -R9A HBC CBC CBD 108.321 3.000 -R9A HBC1 CBC CBD 108.757 3.000 -R9A CBC CBD HBD 119.068 3.000 -R9A CBC CBD HBD0 109.470 3.000 -R9A CBC CBD CBE 121.274 3.000 -R9A HBD CBD HBD0 107.900 3.000 -R9A HBD CBD CBE 119.658 3.000 -R9A HBD0 CBD CBE 109.470 3.000 -R9A CBD CBE HBE0 109.470 3.000 -R9A CBD CBE HBE 123.238 3.000 -R9A CBD CBE CBF 114.198 3.000 -R9A HBE0 CBE HBE 107.900 3.000 -R9A HBE0 CBE CBF 109.470 3.000 -R9A HBE CBE CBF 122.564 3.000 -R9A NBA CBF HBF 108.575 3.000 -R9A NBA CBF CBG 110.958 3.000 -R9A NBA CBF CBE 104.212 3.000 -R9A HBF CBF CBG 107.539 3.000 -R9A HBF CBF CBE 108.302 3.000 -R9A CBG CBF CBE 116.992 3.000 -R9A CBF CBG HBG 105.516 3.000 -R9A CBF CBG CBH 117.249 3.000 -R9A CBF CBG NBL 112.183 3.000 -R9A HBG CBG CBH 104.986 3.000 -R9A HBG CBG NBL 107.519 3.000 -R9A CBH CBG NBL 108.683 3.000 -R9A CBG CBH HBH 109.792 3.000 -R9A CBG CBH HBH1 109.792 3.000 -R9A CBG CBH CBI 104.368 3.000 -R9A HBH CBH HBH1 112.067 3.000 -R9A HBH CBH CBI 110.223 3.000 -R9A HBH1 CBH CBI 110.321 3.000 -R9A CBH CBI HBI 109.372 3.000 -R9A CBH CBI HBI1 109.598 3.000 -R9A CBH CBI CBJ 108.559 3.000 -R9A HBI CBI HBI1 109.864 3.000 -R9A HBI CBI CBJ 109.642 3.000 -R9A HBI1 CBI CBJ 109.784 3.000 -R9A CBI CBJ HBJ 108.928 3.000 -R9A CBI CBJ HBJ1 109.109 3.000 -R9A CBI CBJ CBK 112.544 3.000 -R9A HBJ CBJ HBJ1 108.358 3.000 -R9A HBJ CBJ CBK 108.801 3.000 -R9A HBJ1 CBJ CBK 109.016 3.000 -R9A CBJ CBK HBK1 105.861 3.000 -R9A CBJ CBK HBK 109.649 3.000 -R9A CBJ CBK NBL 111.466 3.000 -R9A HBK1 CBK HBK 109.689 3.000 -R9A HBK1 CBK NBL 107.829 3.000 -R9A HBK CBK NBL 112.129 3.000 -R9A CBG NBL RU 104.981 3.000 -R9A CBG NBL CBK 108.036 3.000 -R9A RU NBL CBK 112.495 3.000 -R9A RU NCA CCB 114.817 3.000 -R9A RU NCA CCF 108.035 3.000 -R9A CCB NCA CCF 109.494 3.000 -R9A NCA CCB HCB 111.210 3.000 -R9A NCA CCB HCB1 112.706 3.000 -R9A NCA CCB CCC 108.345 3.000 -R9A HCB CCB HCB1 109.805 3.000 -R9A HCB CCB CCC 108.487 3.000 -R9A HCB1 CCB CCC 106.064 3.000 -R9A CCB CCC HCC 109.033 3.000 -R9A CCB CCC HCC1 109.023 3.000 -R9A CCB CCC CCD 109.938 3.000 -R9A HCC CCC HCC1 110.127 3.000 -R9A HCC CCC CCD 109.326 3.000 -R9A HCC1 CCC CCD 109.382 3.000 -R9A CCC CCD HCD 109.529 3.000 -R9A CCC CCD HCD1 109.393 3.000 -R9A CCC CCD CCE 108.289 3.000 -R9A HCD CCD HCD1 110.330 3.000 -R9A HCD CCD CCE 109.684 3.000 -R9A HCD1 CCD CCE 109.583 3.000 -R9A CCD CCE HCE1 109.969 3.000 -R9A CCD CCE HCE 110.331 3.000 -R9A CCD CCE CCF 105.272 3.000 -R9A HCE1 CCE HCE 111.561 3.000 -R9A HCE1 CCE CCF 109.592 3.000 -R9A HCE CCE CCF 109.926 3.000 -R9A NCA CCF HCF 108.271 3.000 -R9A NCA CCF CCG 109.311 3.000 -R9A NCA CCF CCE 108.847 3.000 -R9A HCF CCF CCG 106.738 3.000 -R9A HCF CCF CCE 107.036 3.000 -R9A CCG CCF CCE 116.349 3.000 -R9A CCF CCG HCG 107.960 3.000 -R9A CCF CCG CCH 114.977 3.000 -R9A CCF CCG NCL 105.098 3.000 -R9A HCG CCG CCH 109.052 3.000 -R9A HCG CCG NCL 110.545 3.000 -R9A CCH CCG NCL 109.139 3.000 -R9A CCG CCH HCH 110.040 3.000 -R9A CCG CCH CCI 106.539 3.000 -R9A HCH CCH CCI 109.664 3.000 -R9A CCH CCI HCI 109.336 3.000 -R9A CCH CCI CCJ 108.851 3.000 -R9A HCI CCI CCJ 109.491 3.000 -R9A CCI CCJ HCJ 109.225 3.000 -R9A CCI CCJ HCJ1 109.314 3.000 -R9A CCI CCJ CCK 110.577 3.000 -R9A HCJ CCJ HCJ1 109.346 3.000 -R9A HCJ CCJ CCK 109.096 3.000 -R9A HCJ1 CCJ CCK 109.265 3.000 -R9A CCJ CCK HCK1 107.969 3.000 -R9A CCJ CCK HCK 109.722 3.000 -R9A CCJ CCK NCL 109.901 3.000 -R9A HCK1 CCK HCK 107.789 3.000 -R9A HCK1 CCK NCL 109.173 3.000 -R9A HCK CCK NCL 112.173 3.000 -R9A CCG NCL RU 105.141 3.000 -R9A CCG NCL CCK 109.300 3.000 -R9A RU NCL CCK 110.131 3.000 -R9A RU NAD CAC 107.879 3.000 -R9A RU NAD CAE 133.082 3.000 -R9A CAC NAD CAE 119.039 3.000 -R9A NAD CAC CAB 119.992 3.000 -R9A NAD CAC CAH 119.503 3.000 -R9A CAB CAC CAH 120.498 3.000 -R9A NAD CAE HAE 120.034 3.000 -R9A NAD CAE CAF 121.788 3.000 -R9A HAE CAE CAF 118.164 3.000 -R9A CAE CAF HAF 118.970 3.000 -R9A CAE CAF CAG 121.708 3.000 -R9A HAF CAF CAG 119.321 3.000 -R9A CAF CAG HAG 120.345 3.000 -R9A CAF CAG CAH 119.281 3.000 -R9A HAG CAG CAH 120.374 3.000 -R9A CAG CAH CAI 122.026 3.000 -R9A CAG CAH CAC 118.431 3.000 -R9A CAI CAH CAC 119.542 3.000 -R9A CAH CAI HAI 120.099 3.000 -R9A CAH CAI CAJ 119.868 3.000 -R9A HAI CAI CAJ 120.033 3.000 -R9A CAI CAJ HAJ 118.891 3.000 -R9A CAI CAJ CAK 120.113 3.000 -R9A HAJ CAJ CAK 120.996 3.000 +R9A NNG CM2 HM23 109.603 1.50 +R9A NNG CM2 HM22 109.603 1.50 +R9A NNG CM2 HM21 109.603 1.50 +R9A HM23 CM2 HM22 109.349 2.63 +R9A HM23 CM2 HM21 109.349 2.63 +R9A HM22 CM2 HM21 109.349 2.63 +R9A CM2 NNG CM1 117.772 3.00 +R9A CM2 NNG CNE 121.114 1.50 +R9A CM1 NNG CNE 121.114 1.50 +R9A NNG CM1 HM13 109.603 1.50 +R9A NNG CM1 HM12 109.603 1.50 +R9A NNG CM1 HM11 109.603 1.50 +R9A HM13 CM1 HM12 109.349 2.63 +R9A HM13 CM1 HM11 109.349 2.63 +R9A HM12 CM1 HM11 109.349 2.63 +R9A NNG CNE CNF 120.863 1.50 +R9A NNG CNE CND 121.345 1.50 +R9A CNF CNE CND 117.792 1.50 +R9A CNE CNF CNA 120.025 1.50 +R9A CNE CNF HNF 119.499 1.50 +R9A CNA CNF HNF 120.476 1.50 +R9A CNF CNA CNB 120.701 1.50 +R9A CNF CNA OL5 118.898 3.00 +R9A CNB CNA OL5 120.402 3.00 +R9A CNA CNB CNC 119.561 1.50 +R9A CNA CNB HNB 120.159 1.50 +R9A CNC CNB HNB 120.280 1.50 +R9A CNB CNC CND 121.431 1.50 +R9A CNB CNC HNC 119.241 1.50 +R9A CND CNC HNC 119.328 1.50 +R9A CNE CND CNC 120.490 1.50 +R9A CNE CND HND 119.529 1.50 +R9A CNC CND HND 119.981 1.50 +R9A CNA OL5 CL4 118.039 1.50 +R9A OL5 CL4 CL3 108.096 3.00 +R9A OL5 CL4 HL91 109.949 1.50 +R9A OL5 CL4 HL92 109.949 1.50 +R9A CL3 CL4 HL91 110.112 1.50 +R9A CL3 CL4 HL92 110.112 1.50 +R9A HL91 CL4 HL92 108.429 1.50 +R9A CL4 CL3 CL2 113.160 3.00 +R9A CL4 CL3 HL81 108.920 1.50 +R9A CL4 CL3 HL82 108.920 1.50 +R9A CL2 CL3 HL81 108.918 1.50 +R9A CL2 CL3 HL82 108.918 1.50 +R9A HL81 CL3 HL82 107.780 1.50 +R9A CL3 CL2 CL1 113.373 3.00 +R9A CL3 CL2 HL71 108.850 1.50 +R9A CL3 CL2 HL72 108.850 1.50 +R9A CL1 CL2 HL71 108.648 1.50 +R9A CL1 CL2 HL72 108.648 1.50 +R9A HL71 CL2 HL72 107.566 1.82 +R9A CL2 CL1 CL0 114.444 3.00 +R9A CL2 CL1 HL61 108.648 1.50 +R9A CL2 CL1 HL62 108.648 1.50 +R9A CL0 CL1 HL61 108.648 1.50 +R9A CL0 CL1 HL62 108.648 1.50 +R9A HL61 CL1 HL62 107.566 1.82 +R9A CAJ CAK CAB 119.521 1.50 +R9A CAJ CAK CA0 121.748 1.50 +R9A CAB CAK CA0 118.730 1.93 +R9A CAK CAJ CAI 121.406 1.50 +R9A CAK CAJ HAJ 119.067 1.50 +R9A CAI CAJ HAJ 119.527 1.50 +R9A CAK CAB CAC 118.949 1.50 +R9A CAK CAB NAA 121.943 1.50 +R9A CAC CAB NAA 119.108 1.50 +R9A CAB CAC CAH 119.209 1.50 +R9A CAB CAC NAD 118.497 1.50 +R9A CAH CAC NAD 122.294 1.50 +R9A CAC CAH CAI 119.706 1.50 +R9A CAC CAH CAG 117.387 1.50 +R9A CAI CAH CAG 122.906 1.50 +R9A CAK CA0 CAM 118.661 1.50 +R9A CAK CA0 CL8 120.799 2.21 +R9A CAM CA0 CL8 120.540 3.00 +R9A CAJ CAI CAH 121.208 1.50 +R9A CAJ CAI HAI 119.614 1.50 +R9A CAH CAI HAI 119.178 1.50 +R9A CAH CAG CAF 119.906 1.50 +R9A CAH CAG HAG 119.879 1.50 +R9A CAF CAG HAG 120.215 1.50 +R9A CAG CAF CAE 118.847 1.50 +R9A CAG CAF HAF 120.684 1.50 +R9A CAE CAF HAF 120.469 1.50 +R9A CAF CAE NAD 124.025 1.50 +R9A CAF CAE HAE 118.192 1.50 +R9A NAD CAE HAE 117.783 1.50 +R9A CAC NAD CAE 117.541 1.50 +R9A CAB NAA CAN 117.118 1.50 +R9A NAA CAN CAM 124.049 1.50 +R9A NAA CAN HAN 117.817 1.50 +R9A CAM CAN HAN 118.133 1.50 +R9A CA0 CAM CAN 119.498 1.50 +R9A CA0 CAM HAM 119.803 1.50 +R9A CAN CAM HAM 120.699 1.50 +R9A CCK NCL CCG 111.133 2.52 +R9A NCL CCK CCJ 109.396 1.50 +R9A NCL CCK HCK 108.644 3.00 +R9A NCL CCK HCK1 108.644 3.00 +R9A CCJ CCK HCK 109.822 1.50 +R9A CCJ CCK HCK1 109.822 1.50 +R9A HCK CCK HCK1 108.110 1.50 +R9A CCK CCJ CCI 110.905 3.00 +R9A CCK CCJ HCJ 109.796 1.50 +R9A CCK CCJ HCJ1 109.796 1.50 +R9A CCI CCJ HCJ 109.138 2.11 +R9A CCI CCJ HCJ1 109.138 2.11 +R9A HCJ CCJ HCJ1 107.785 1.50 +R9A CCJ CCI CCH 122.775 3.00 +R9A CCJ CCI HCI 118.914 1.50 +R9A CCH CCI HCI 118.311 3.00 +R9A NCL CCG CCH 113.561 3.00 +R9A NCL CCG CCF 109.378 3.00 +R9A NCL CCG HCG 108.335 2.43 +R9A CCH CCG CCF 111.831 3.00 +R9A CCH CCG HCG 108.545 2.95 +R9A CCF CCG HCG 108.654 1.87 +R9A CCI CCH CCG 122.933 2.58 +R9A CCI CCH HCH 118.761 3.00 +R9A CCG CCH HCH 118.306 2.82 +R9A CCG CCF CCE 112.583 3.00 +R9A CCG CCF NCA 109.378 3.00 +R9A CCG CCF HCF 109.196 1.50 +R9A CCE CCF NCA 111.943 3.00 +R9A CCE CCF HCF 108.939 1.69 +R9A NCA CCF HCF 108.335 2.43 +R9A CCF CCE CCD 111.291 3.00 +R9A CCF CCE HCE 109.153 1.50 +R9A CCF CCE HCE1 109.153 1.50 +R9A CCD CCE HCE 109.626 1.50 +R9A CCD CCE HCE1 109.626 1.50 +R9A HCE CCE HCE1 108.240 1.50 +R9A CCE CCD CCC 111.225 1.74 +R9A CCE CCD HCD 109.323 1.50 +R9A CCE CCD HCD1 109.323 1.50 +R9A CCC CCD HCD 109.593 1.50 +R9A CCC CCD HCD1 109.593 1.50 +R9A HCD CCD HCD1 108.037 1.50 +R9A CCD CCC CCB 110.773 2.04 +R9A CCD CCC HCC 109.441 1.50 +R9A CCD CCC HCC1 109.441 1.50 +R9A CCB CCC HCC 108.527 1.50 +R9A CCB CCC HCC1 108.527 1.50 +R9A HCC CCC HCC1 107.996 1.76 +R9A CCC CCB NCA 111.177 1.81 +R9A CCC CCB HCB 109.642 1.50 +R9A CCC CCB HCB1 109.642 1.50 +R9A NCA CCB HCB 108.644 3.00 +R9A NCA CCB HCB1 108.644 3.00 +R9A HCB CCB HCB1 108.110 1.50 +R9A CCF NCA CCB 111.133 2.52 +R9A CBK NBL CBG 111.133 2.52 +R9A NBL CBK CBJ 111.177 1.81 +R9A NBL CBK HBK 108.644 3.00 +R9A NBL CBK HBK1 108.644 3.00 +R9A CBJ CBK HBK 109.642 1.50 +R9A CBJ CBK HBK1 109.642 1.50 +R9A HBK CBK HBK1 108.110 1.50 +R9A CL1 CL0 CL5 114.444 3.00 +R9A CL1 CL0 HL51 108.648 1.50 +R9A CL1 CL0 HL52 108.648 1.50 +R9A CL5 CL0 HL51 108.648 1.50 +R9A CL5 CL0 HL52 108.648 1.50 +R9A HL51 CL0 HL52 107.566 1.82 +R9A CBK CBJ CBI 110.773 2.04 +R9A CBK CBJ HBJ 108.527 1.50 +R9A CBK CBJ HBJ1 108.527 1.50 +R9A CBI CBJ HBJ 109.441 1.50 +R9A CBI CBJ HBJ1 109.441 1.50 +R9A HBJ CBJ HBJ1 107.996 1.76 +R9A CBJ CBI CBH 111.225 1.74 +R9A CBJ CBI HBI 109.593 1.50 +R9A CBJ CBI HBI1 109.593 1.50 +R9A CBH CBI HBI 109.323 1.50 +R9A CBH CBI HBI1 109.323 1.50 +R9A HBI CBI HBI1 108.037 1.50 +R9A CL7 CL6 CL5 114.536 3.00 +R9A CL7 CL6 HL31 108.566 1.50 +R9A CL7 CL6 HL32 108.566 1.50 +R9A CL5 CL6 HL31 108.648 1.50 +R9A CL5 CL6 HL32 108.648 1.50 +R9A HL31 CL6 HL32 107.566 1.82 +R9A CL6 CL7 CL8 113.614 2.15 +R9A CL6 CL7 HL21 108.817 1.50 +R9A CL6 CL7 HL22 108.817 1.50 +R9A CL8 CL7 HL21 109.132 1.50 +R9A CL8 CL7 HL22 109.132 1.50 +R9A HL21 CL7 HL22 107.589 2.31 +R9A CL0 CL5 CL6 114.444 3.00 +R9A CL0 CL5 HL41 108.648 1.50 +R9A CL0 CL5 HL42 108.648 1.50 +R9A CL6 CL5 HL41 108.648 1.50 +R9A CL6 CL5 HL42 108.648 1.50 +R9A HL41 CL5 HL42 107.566 1.82 +R9A NBL CBG CBH 111.943 3.00 +R9A NBL CBG CBF 109.378 3.00 +R9A NBL CBG HBG 108.335 2.43 +R9A CBH CBG CBF 112.583 3.00 +R9A CBH CBG HBG 108.939 1.69 +R9A CBF CBG HBG 109.106 1.60 +R9A CA0 CL8 CL7 115.409 3.00 +R9A CA0 CL8 HL11 108.183 3.00 +R9A CA0 CL8 HL12 108.183 3.00 +R9A CL7 CL8 HL11 108.607 2.79 +R9A CL7 CL8 HL12 108.607 2.79 +R9A HL11 CL8 HL12 107.721 3.00 +R9A CBI CBH CBG 111.291 3.00 +R9A CBI CBH HBH 109.626 1.50 +R9A CBI CBH HBH1 109.626 1.50 +R9A CBG CBH HBH 109.153 1.50 +R9A CBG CBH HBH1 109.153 1.50 +R9A HBH CBH HBH1 108.240 1.50 +R9A CBG CBF CBE 112.583 3.00 +R9A CBG CBF NBA 109.378 3.00 +R9A CBG CBF HBF 109.106 1.60 +R9A CBE CBF NBA 111.943 3.00 +R9A CBE CBF HBF 108.939 1.69 +R9A NBA CBF HBF 108.335 2.43 +R9A CBF CBE CBD 111.291 3.00 +R9A CBF CBE HBE 109.153 1.50 +R9A CBF CBE HBE1 109.153 1.50 +R9A CBD CBE HBE 109.626 1.50 +R9A CBD CBE HBE1 109.626 1.50 +R9A HBE CBE HBE1 108.240 1.50 +R9A CBE CBD CBC 111.225 1.74 +R9A CBE CBD HBD 109.323 1.50 +R9A CBE CBD HBD1 109.323 1.50 +R9A CBC CBD HBD 109.593 1.50 +R9A CBC CBD HBD1 109.593 1.50 +R9A HBD CBD HBD1 108.037 1.50 +R9A CBD CBC CBB 110.773 2.04 +R9A CBD CBC HBC 109.441 1.50 +R9A CBD CBC HBC1 109.441 1.50 +R9A CBB CBC HBC 108.527 1.50 +R9A CBB CBC HBC1 108.527 1.50 +R9A HBC CBC HBC1 107.996 1.76 +R9A CBC CBB NBA 111.177 1.81 +R9A CBC CBB HBB 109.642 1.50 +R9A CBC CBB HBB1 109.642 1.50 +R9A NBA CBB HBB 108.644 3.00 +R9A NBA CBB HBB1 108.644 3.00 +R9A HBB CBB HBB1 108.110 1.50 +R9A CBF NBA CBB 111.133 2.52 +R9A NCA RU NAD 90.003 2.689 +R9A NCA RU NAA 180.0 3.121 +R9A NCA RU NCL 90.003 2.689 +R9A NCA RU NBL 90.003 2.689 +R9A NCA RU NBA 90.003 2.689 +R9A NAD RU NAA 90.003 2.689 +R9A NAD RU NCL 90.003 2.689 +R9A NAD RU NBL 90.003 2.689 +R9A NAD RU NBA 180.0 3.121 +R9A NAA RU NCL 90.003 2.689 +R9A NAA RU NBL 90.003 2.689 +R9A NAA RU NBA 90.003 2.689 +R9A NCL RU NBL 180.0 3.121 +R9A NCL RU NBA 90.003 2.689 +R9A NBL RU NBA 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -728,74 +850,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R9A var_1 HM11 CM1 NNG CNE 179.934 20.000 3 -R9A var_2 CM1 NNG CM2 HM23 -120.038 20.000 3 -R9A var_3 CM1 NNG CNE CND 180.000 20.000 3 -R9A CONST_1 NNG CNE CNF CNA 179.673 0.000 0 -R9A CONST_2 NNG CNE CND CNC 180.000 0.000 0 -R9A CONST_3 CNE CND CNC CNB 0.101 0.000 0 -R9A CONST_4 CND CNC CNB CNA -0.105 0.000 0 -R9A CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R9A CONST_6 CNB CNA CNF CNE 0.526 0.000 0 -R9A var_4 CNB CNA OL5 CL4 0.052 20.000 3 -R9A var_5 CNA OL5 CL4 CL3 179.966 20.000 3 -R9A var_6 OL5 CL4 CL3 CL2 180.000 20.000 3 -R9A var_7 CL4 CL3 CL2 CL1 -179.966 20.000 3 -R9A var_8 CL3 CL2 CL1 CL0 180.000 20.000 3 -R9A var_9 CL2 CL1 CL0 CL5 179.966 20.000 3 -R9A var_10 CL1 CL0 CL5 CL6 -179.972 20.000 3 -R9A var_11 CL0 CL5 CL6 CL7 -179.972 20.000 3 -R9A var_12 CL5 CL6 CL7 CL8 180.000 20.000 3 -R9A var_13 CL6 CL7 CL8 CA0 179.956 20.000 3 -R9A var_14 CL7 CL8 CA0 CAM -84.391 20.000 2 -R9A CONST_7 CL8 CA0 CAK CAJ -0.497 0.000 0 -R9A CONST_8 CA0 CAK CAJ CAI -177.102 0.000 0 -R9A CONST_9 CA0 CAK CAB NAA -2.729 0.000 0 -R9A CONST_10 CL8 CA0 CAM CAN -178.383 0.000 0 -R9A CONST_11 CA0 CAM CAN NAA 1.289 0.000 0 -R9A CONST_12 CAM CAN NAA RU 174.545 0.000 0 -R9A CONST_13 CAN NAA CAB CAK 6.134 0.000 0 -R9A CONST_14 NAA CAB CAC NAD 0.485 0.000 0 -R9A CONST_15 CAN NAA RU NAD 172.764 0.000 0 -R9A var_15 NAA RU NCL CCG 65.002 20.000 3 -R9A var_16 NAA RU NBL CBG -35.593 20.000 3 -R9A var_17 NAA RU NBA CBF -131.076 20.000 3 -R9A var_18 RU NBA CBB CBC -167.372 20.000 3 -R9A var_19 NBA CBB CBC CBD 6.135 20.000 3 -R9A var_20 CBB CBC CBD CBE 24.280 20.000 3 -R9A var_21 CBC CBD CBE CBF -0.103 20.000 3 -R9A var_22 RU NBA CBF CBG -37.839 20.000 3 -R9A var_23 NBA CBF CBE CBD -50.979 20.000 3 -R9A var_24 NBA CBF CBG NBL -0.369 20.000 3 -R9A var_25 CBF CBG CBH CBI -161.326 20.000 3 -R9A var_26 CBG CBH CBI CBJ -60.260 20.000 3 -R9A var_27 CBH CBI CBJ CBK 52.564 20.000 3 -R9A var_28 CBI CBJ CBK NBL -51.550 20.000 3 -R9A var_29 CBF CBG NBL RU 38.516 20.000 3 -R9A var_30 CBG NBL CBK CBJ 58.162 20.000 3 -R9A var_31 NAA RU NCA CCF -101.421 20.000 3 -R9A var_32 RU NCA CCB CCC -175.150 20.000 3 -R9A var_33 NCA CCB CCC CCD -58.375 20.000 3 -R9A var_34 CCB CCC CCD CCE 57.785 20.000 3 -R9A var_35 CCC CCD CCE CCF -60.355 20.000 3 -R9A var_36 RU NCA CCF CCG 36.977 20.000 3 -R9A var_37 NCA CCF CCE CCD 65.801 20.000 3 -R9A var_38 NCA CCF CCG NCL -60.153 20.000 3 -R9A var_39 CCF CCG CCH CCI -177.467 20.000 3 -R9A var_40 CCG CCH CCI CCJ -59.355 20.000 3 -R9A var_41 CCH CCI CCJ CCK 56.024 20.000 3 -R9A var_42 CCI CCJ CCK NCL -56.809 20.000 3 -R9A var_43 CCF CCG NCL RU 51.185 20.000 3 -R9A var_44 CCG NCL CCK CCJ 61.191 20.000 3 -R9A CONST_16 NAA RU NAD CAE -172.410 0.000 0 -R9A CONST_17 RU NAD CAC CAB -6.613 0.000 0 -R9A CONST_18 NAD CAC CAH CAG 2.809 0.000 0 -R9A CONST_19 RU NAD CAE CAF -175.043 0.000 0 -R9A CONST_20 NAD CAE CAF CAG -1.326 0.000 0 -R9A CONST_21 CAE CAF CAG CAH -1.780 0.000 0 -R9A CONST_22 CAF CAG CAH CAI -179.086 0.000 0 -R9A CONST_23 CAG CAH CAI CAJ 176.623 0.000 0 -R9A CONST_24 CAH CAI CAJ CAK -0.063 0.000 0 +R9A sp2_sp3_25 CM1 NNG CM2 HM23 0.000 20.0 6 +R9A sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 +R9A sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 +R9A sp3_sp3_139 CL0 CL1 CL2 CL3 180.000 10.0 3 +R9A sp3_sp3_148 CL5 CL0 CL1 CL2 180.000 10.0 3 +R9A const_17 CAI CAJ CAK CAB 0.000 0.0 1 +R9A const_20 HAJ CAJ CAK CA0 0.000 0.0 1 +R9A const_sp2_sp2_1 CAC CAB CAK CAJ 0.000 0.0 1 +R9A const_sp2_sp2_4 NAA CAB CAK CA0 0.000 0.0 1 +R9A const_85 CAM CA0 CAK CAB 0.000 0.0 1 +R9A const_88 CL8 CA0 CAK CAJ 0.000 0.0 1 +R9A const_21 CAH CAI CAJ CAK 0.000 0.0 1 +R9A const_24 HAI CAI CAJ HAJ 0.000 0.0 1 +R9A const_33 CAK CAB CAC CAH 0.000 0.0 1 +R9A const_36 NAA CAB CAC NAD 0.000 0.0 1 +R9A const_sp2_sp2_5 CAK CAB NAA CAN 0.000 0.0 1 +R9A const_29 CAB CAC CAH CAI 0.000 0.0 1 +R9A const_32 NAD CAC CAH CAG 0.000 0.0 1 +R9A const_89 CAH CAC NAD CAE 0.000 0.0 1 +R9A const_25 CAC CAH CAI CAJ 0.000 0.0 1 +R9A const_28 CAG CAH CAI HAI 0.000 0.0 1 +R9A const_37 CAF CAG CAH CAC 0.000 0.0 1 +R9A const_40 HAG CAG CAH CAI 0.000 0.0 1 +R9A const_13 CAK CA0 CAM CAN 0.000 0.0 1 +R9A const_16 CL8 CA0 CAM HAM 0.000 0.0 1 +R9A sp2_sp3_38 CAK CA0 CL8 CL7 -90.000 20.0 6 +R9A sp2_sp3_31 CM2 NNG CM1 HM13 0.000 20.0 6 +R9A sp2_sp2_75 CNF CNE NNG CM2 180.000 5.0 2 +R9A sp2_sp2_78 CND CNE NNG CM1 180.000 5.0 2 +R9A const_41 CAE CAF CAG CAH 0.000 0.0 1 +R9A const_44 HAF CAF CAG HAG 0.000 0.0 1 +R9A const_45 NAD CAE CAF CAG 0.000 0.0 1 +R9A const_48 HAE CAE CAF HAF 0.000 0.0 1 +R9A const_49 CAF CAE NAD CAC 0.000 0.0 1 +R9A const_sp2_sp2_7 CAM CAN NAA CAB 0.000 0.0 1 +R9A const_sp2_sp2_9 CA0 CAM CAN NAA 0.000 0.0 1 +R9A const_12 HAM CAM CAN HAN 0.000 0.0 1 +R9A sp2_sp3_10 CCG NCL CCK CCJ 0.000 20.0 6 +R9A sp2_sp3_43 CCK NCL CCG CCH 0.000 20.0 6 +R9A sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 +R9A sp2_sp3_13 CCH CCI CCJ CCK 0.000 20.0 6 +R9A sp2_sp2_51 CCG CCH CCI CCJ 0.000 5.0 1 +R9A sp2_sp2_54 HCH CCH CCI HCI 0.000 5.0 1 +R9A sp2_sp3_19 CCI CCH CCG NCL 0.000 20.0 6 +R9A sp3_sp3_157 CCE CCF CCG NCL 180.000 10.0 3 +R9A sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 +R9A sp2_sp3_47 CCB NCA CCF CCG 120.000 20.0 6 +R9A sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 +R9A sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 +R9A sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 +R9A sp2_sp3_7 CCF NCA CCB CCC 0.000 20.0 6 +R9A const_55 CND CNE CNF CNA 0.000 0.0 1 +R9A const_58 NNG CNE CNF HNF 0.000 0.0 1 +R9A const_79 CNC CND CNE CNF 0.000 0.0 1 +R9A const_82 HND CND CNE NNG 0.000 0.0 1 +R9A sp2_sp3_4 CBG NBL CBK CBJ 0.000 20.0 6 +R9A sp2_sp3_49 CBK NBL CBG CBH 0.000 20.0 6 +R9A sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 +R9A sp3_sp3_166 CL1 CL0 CL5 CL6 180.000 10.0 3 +R9A sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 +R9A sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 +R9A sp3_sp3_175 CL5 CL6 CL7 CL8 180.000 10.0 3 +R9A sp3_sp3_184 CL0 CL5 CL6 CL7 180.000 10.0 3 +R9A sp3_sp3_193 CL6 CL7 CL8 CA0 180.000 10.0 3 +R9A sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 +R9A sp3_sp3_202 CBE CBF CBG NBL 180.000 10.0 3 +R9A const_59 CNB CNA CNF CNE 0.000 0.0 1 +R9A const_62 OL5 CNA CNF HNF 0.000 0.0 1 +R9A sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 +R9A sp2_sp3_53 CBB NBA CBF CBG 120.000 20.0 6 +R9A sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 +R9A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 +R9A sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 +R9A sp2_sp3_1 CBF NBA CBB CBC 0.000 20.0 6 +R9A const_63 CNF CNA CNB CNC 0.000 0.0 1 +R9A const_66 OL5 CNA CNB HNB 0.000 0.0 1 +R9A sp2_sp2_83 CNF CNA OL5 CL4 180.000 5.0 2 +R9A const_67 CNA CNB CNC CND 0.000 0.0 1 +R9A const_70 HNB CNB CNC HNC 0.000 0.0 1 +R9A const_71 CNB CNC CND CNE 0.000 0.0 1 +R9A const_74 HNC CNC CND HND 0.000 0.0 1 +R9A sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -805,72 +941,142 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R9A chir_01 NCL RU CCK CCG negativ . . . . . -R9A chir_02 CCG NCL CCH CCF positiv . . . . . -R9A chir_03 CCF CCG CCE NCA negativ . . . . . -R9A chir_04 NCA RU CCF CCB positiv . . . . . -R9A chir_05 NBL RU CBK CBG negativ . . . . . -R9A chir_06 CBG NBL CBH CBF positiv . . . . . -R9A chir_07 CBF CBG CBE NBA positiv . . . . . -R9A chir_08 NBA RU CBF CBB negativ . . . . . -R9A chir_09 RU NAA NBL NCA cross4 NCL NBA NAD . . +R9A chir_1 CCG NCL CCF CCH positive +R9A chir_2 CCF NCA CCG CCE negative +R9A chir_3 CBG NBL CBF CBH positive +R9A chir_4 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R9A plan-1 NNG 0.020 -R9A plan-1 CM2 0.020 -R9A plan-1 CM1 0.020 -R9A plan-1 CNE 0.020 -R9A plan-2 CNE 0.020 -R9A plan-2 NNG 0.020 -R9A plan-2 CNF 0.020 -R9A plan-2 CND 0.020 -R9A plan-2 CNA 0.020 -R9A plan-2 CNB 0.020 -R9A plan-2 CNC 0.020 -R9A plan-2 HNF 0.020 -R9A plan-2 OL5 0.020 -R9A plan-2 HNB 0.020 -R9A plan-2 HNC 0.020 -R9A plan-2 HND 0.020 -R9A plan-3 CAK 0.020 -R9A plan-3 CAJ 0.020 +R9A plan-1 CA0 0.020 +R9A plan-1 CAB 0.020 +R9A plan-1 CAC 0.020 +R9A plan-1 CAG 0.020 +R9A plan-1 CAH 0.020 +R9A plan-1 CAI 0.020 +R9A plan-1 CAJ 0.020 +R9A plan-1 CAK 0.020 +R9A plan-1 HAI 0.020 +R9A plan-1 HAJ 0.020 +R9A plan-1 NAA 0.020 +R9A plan-1 NAD 0.020 +R9A plan-2 CA0 0.020 +R9A plan-2 CAB 0.020 +R9A plan-2 CAC 0.020 +R9A plan-2 CAJ 0.020 +R9A plan-2 CAK 0.020 +R9A plan-2 CAM 0.020 +R9A plan-2 CAN 0.020 +R9A plan-2 CL8 0.020 +R9A plan-2 HAM 0.020 +R9A plan-2 HAN 0.020 +R9A plan-2 NAA 0.020 R9A plan-3 CAB 0.020 -R9A plan-3 CA0 0.020 -R9A plan-3 NAA 0.020 -R9A plan-3 CAN 0.020 -R9A plan-3 CAM 0.020 -R9A plan-3 CAI 0.020 -R9A plan-3 HAJ 0.020 R9A plan-3 CAC 0.020 -R9A plan-3 CAH 0.020 -R9A plan-3 NAD 0.020 -R9A plan-3 CAG 0.020 -R9A plan-3 CAF 0.020 R9A plan-3 CAE 0.020 -R9A plan-3 CL8 0.020 -R9A plan-3 HAI 0.020 -R9A plan-3 HAG 0.020 -R9A plan-3 HAF 0.020 +R9A plan-3 CAF 0.020 +R9A plan-3 CAG 0.020 +R9A plan-3 CAH 0.020 +R9A plan-3 CAI 0.020 R9A plan-3 HAE 0.020 -R9A plan-3 RU 0.020 -R9A plan-3 HAN 0.020 -R9A plan-3 HAM 0.020 -R9A plan-4 CCI 0.020 -R9A plan-4 CCJ 0.020 -R9A plan-4 CCH 0.020 -R9A plan-4 HCI 0.020 -R9A plan-4 HCH 0.020 -R9A plan-5 CCH 0.020 -R9A plan-5 CCI 0.020 -R9A plan-5 CCG 0.020 -R9A plan-5 HCH 0.020 -R9A plan-5 HCI 0.020 +R9A plan-3 HAF 0.020 +R9A plan-3 HAG 0.020 +R9A plan-3 NAD 0.020 +R9A plan-4 CNA 0.020 +R9A plan-4 CNB 0.020 +R9A plan-4 CNC 0.020 +R9A plan-4 CND 0.020 +R9A plan-4 CNE 0.020 +R9A plan-4 CNF 0.020 +R9A plan-4 HNB 0.020 +R9A plan-4 HNC 0.020 +R9A plan-4 HND 0.020 +R9A plan-4 HNF 0.020 +R9A plan-4 NNG 0.020 +R9A plan-4 OL5 0.020 +R9A plan-5 CM1 0.020 +R9A plan-5 CM2 0.020 +R9A plan-5 CNE 0.020 +R9A plan-5 NNG 0.020 +R9A plan-6 CCH 0.020 +R9A plan-6 CCI 0.020 +R9A plan-6 CCJ 0.020 +R9A plan-6 HCI 0.020 +R9A plan-7 CCG 0.020 +R9A plan-7 CCH 0.020 +R9A plan-7 CCI 0.020 +R9A plan-7 HCH 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R9A ring-1 CAK YES +R9A ring-1 CAJ YES +R9A ring-1 CAB YES +R9A ring-1 CAC YES +R9A ring-1 CAH YES +R9A ring-1 CAI YES +R9A ring-2 CAK YES +R9A ring-2 CAB YES +R9A ring-2 CA0 YES +R9A ring-2 NAA YES +R9A ring-2 CAN YES +R9A ring-2 CAM YES +R9A ring-3 CAC YES +R9A ring-3 CAH YES +R9A ring-3 CAG YES +R9A ring-3 CAF YES +R9A ring-3 CAE YES +R9A ring-3 NAD YES +R9A ring-4 NCL NO +R9A ring-4 CCK NO +R9A ring-4 CCJ NO +R9A ring-4 CCI NO +R9A ring-4 CCG NO +R9A ring-4 CCH NO +R9A ring-5 CCF NO +R9A ring-5 CCE NO +R9A ring-5 CCD NO +R9A ring-5 CCC NO +R9A ring-5 CCB NO +R9A ring-5 NCA NO +R9A ring-6 CNE YES +R9A ring-6 CNF YES +R9A ring-6 CNA YES +R9A ring-6 CNB YES +R9A ring-6 CNC YES +R9A ring-6 CND YES +R9A ring-7 NBL NO +R9A ring-7 CBK NO +R9A ring-7 CBJ NO +R9A ring-7 CBI NO +R9A ring-7 CBG NO +R9A ring-7 CBH NO +R9A ring-8 CBF NO +R9A ring-8 CBE NO +R9A ring-8 CBD NO +R9A ring-8 CBC NO +R9A ring-8 CBB NO +R9A ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R9A acedrg 290 "dictionary generator" +R9A acedrg_database 12 "data source" +R9A rdkit 2019.09.1 "Chemoinformatics tool" +R9A servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R9A servalcat 0.4.62 'optimization tool' diff --git a/r/R9H.cif b/r/R9H.cif new file mode 100644 index 0000000000..15a4bd9eeb --- /dev/null +++ b/r/R9H.cif @@ -0,0 +1,861 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R9H R9H "Anderson-Evans polyoxometalate (biotin-functionalised)" NON-POLYMER 106 64 . + +data_comp_R9H + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R9H MN1 MN1 MN MN 6.00 -7.661 7.487 9.053 +R9H MO1 MO1 MO MO 10.00 -8.574 9.918 9.302 +R9H MO2 MO2 MO MO 10.00 -5.222 6.952 9.492 +R9H MO3 MO3 MO MO 10.00 -6.095 9.356 9.763 +R9H MO4 MO4 MO MO 10.00 -10.262 7.951 8.593 +R9H MO5 MO5 MO MO 10.00 -6.785 5.032 8.749 +R9H MO6 MO6 MO MO 10.00 -9.374 5.529 8.348 +R9H C1 C1 C CT 0 -7.187 7.980 6.327 +R9H C10 C10 C C 0 -7.673 8.889 3.942 +R9H C11 C11 C CH2 0 -7.481 8.503 2.487 +R9H C12 C12 C CH2 0 -10.342 6.835 14.925 +R9H C13 C13 C CH2 0 -11.130 7.889 15.716 +R9H C14 C14 C CH2 0 -10.626 8.128 17.143 +R9H C15 C15 C CH2 0 -11.230 9.333 17.875 +R9H C16 C16 C CH1 0 -10.482 9.763 19.141 +R9H C17 C17 C CH1 0 -10.825 11.141 19.799 +R9H C18 C18 C CH1 0 -10.253 11.132 21.241 +R9H C19 C19 C CH2 0 -9.822 9.710 21.603 +R9H C2 C2 C CH2 0 -7.006 9.311 7.092 +R9H C20 C20 C CR5 0 -12.509 11.720 21.311 +R9H C21 C21 C CH2 0 -7.003 9.659 1.602 +R9H C22 C22 C C1 0 -7.449 9.585 0.168 +R9H C23 C23 C C1 0 -8.233 10.468 -0.470 +R9H C24 C24 C CH1 0 -8.513 10.516 -1.937 +R9H C25 C25 C CH1 0 -10.017 10.558 -2.364 +R9H C26 C26 C CH1 0 -10.037 11.127 -3.813 +R9H C27 C27 C CH2 0 -8.691 11.761 -4.171 +R9H C28 C28 C CR5 0 -11.540 12.325 -2.490 +R9H C3 C3 C CH2 0 -6.150 6.936 6.827 +R9H C4 C4 C CH2 0 -8.618 7.403 6.483 +R9H C5 C5 C CT 0 -8.340 6.951 11.709 +R9H C6 C6 C CH2 0 -9.326 8.011 11.156 +R9H C7 C7 C CH2 0 -6.884 7.473 11.717 +R9H C8 C8 C CH2 0 -8.437 5.631 10.896 +R9H C9 C9 C C 0 -9.169 7.367 14.123 +R9H N1 N1 N NH1 0 -6.959 8.194 4.870 +R9H N2 N2 N NH1 0 -8.789 6.595 13.083 +R9H N3 N3 N NH1 0 -11.373 11.609 22.023 +R9H N4 N4 N NH1 0 -12.228 11.412 20.032 +R9H N5 N5 N NH1 0 -11.109 12.096 -3.745 +R9H N6 N6 N NH1 0 -10.875 11.493 -1.666 +R9H O1 O1 O OC -1 -6.388 7.802 10.404 +R9H O10 O10 O O -2 -5.512 5.311 9.846 +R9H O11 O11 O O -2 -5.357 10.812 9.283 +R9H O12 O12 O O -2 -8.486 11.524 8.747 +R9H O13 O13 O O -2 -3.996 6.904 10.671 +R9H O14 O14 O O -2 -5.095 9.936 11.011 +R9H O15 O15 O OC -1 -8.139 5.749 9.503 +R9H O16 O16 O OC -1 -9.001 7.105 7.824 +R9H O17 O17 O O -2 -11.748 8.500 9.215 +R9H O18 O18 O O -2 -10.753 6.352 8.919 +R9H O19 O19 O O -2 -5.742 4.010 7.876 +R9H O2 O2 O OC -1 -9.122 8.375 9.788 +R9H O20 O20 O O -2 -8.098 4.562 7.771 +R9H O21 O21 O O -2 -10.406 4.917 7.142 +R9H O22 O22 O O -2 -11.553 7.950 7.484 +R9H O23 O23 O O -2 -6.842 3.430 9.320 +R9H O24 O24 O O -2 -10.111 4.047 8.744 +R9H O25 O25 O O 0 -13.618 12.051 21.756 +R9H O26 O26 O O 0 -8.673 8.486 14.343 +R9H O27 O27 O O 0 -8.519 9.745 4.248 +R9H O28 O28 O O 0 -12.396 13.156 -2.153 +R9H O3 O3 O OC -1 -7.241 9.218 8.506 +R9H O4 O4 O OC -1 -6.281 6.569 8.210 +R9H O5 O5 O O -2 -9.616 10.974 10.136 +R9H O6 O6 O O -2 -7.344 10.315 10.413 +R9H O7 O7 O O -2 -3.764 6.430 8.789 +R9H O8 O8 O O -2 -4.727 8.546 9.154 +R9H O9 O9 O O -2 -9.945 9.605 8.342 +R9H S1 S1 S S2 0 -10.731 8.609 20.526 +R9H S2 S2 S S2 0 -7.826 12.072 -2.620 +R9H H1 H1 H H 0 -8.334 8.167 2.144 +R9H H2 H2 H H 0 -6.835 7.772 2.426 +R9H H3 H3 H H 0 -10.962 6.392 14.306 +R9H H4 H4 H H 0 -10.011 6.148 15.543 +R9H H5 H5 H H 0 -12.069 7.605 15.766 +R9H H6 H6 H H 0 -11.110 8.739 15.224 +R9H H7 H7 H H 0 -9.649 8.233 17.109 +R9H H8 H8 H H 0 -10.807 7.319 17.669 +R9H H9 H9 H H 0 -12.155 9.117 18.119 +R9H H10 H10 H H 0 -11.259 10.094 17.258 +R9H H11 H11 H H 0 -9.506 9.771 18.923 +R9H H12 H12 H H 0 -10.426 11.877 19.277 +R9H H13 H13 H H 0 -9.493 11.756 21.319 +R9H H14 H14 H H 0 -10.031 9.517 22.552 +R9H H15 H15 H H 0 -8.847 9.601 21.467 +R9H H16 H16 H H 0 -7.620 9.979 6.730 +R9H H17 H17 H H 0 -6.099 9.651 6.950 +R9H H18 H18 H H 0 -6.026 9.685 1.619 +R9H H19 H19 H H 0 -7.316 10.506 1.982 +R9H H20 H20 H H 0 -7.113 8.860 -0.326 +R9H H21 H21 H H 0 -8.629 11.164 0.052 +R9H H22 H22 H H 0 -8.063 9.745 -2.378 +R9H H23 H23 H H 0 -10.410 9.653 -2.339 +R9H H24 H24 H H 0 -10.265 10.417 -4.460 +R9H H25 H25 H H 0 -8.828 12.608 -4.665 +R9H H26 H26 H H 0 -8.164 11.147 -4.741 +R9H H27 H27 H H 0 -5.245 7.284 6.689 +R9H H28 H28 H H 0 -6.221 6.123 6.288 +R9H H29 H29 H H 0 -8.703 6.591 5.943 +R9H H30 H30 H H 0 -9.268 8.045 6.139 +R9H H31 H31 H H 0 -9.256 8.830 11.687 +R9H H32 H32 H H 0 -10.242 7.684 11.257 +R9H H33 H33 H H 0 -6.295 6.799 12.114 +R9H H34 H34 H H 0 -6.828 8.273 12.279 +R9H H35 H35 H H 0 -9.342 5.268 10.974 +R9H H36 H36 H H 0 -7.830 4.965 11.281 +R9H H37 H37 H H 0 -6.276 7.755 4.544 +R9H H38 H38 H H 0 -8.944 5.744 13.210 +R9H H39 H39 H H 0 -11.337 11.792 22.866 +R9H H40 H40 H H 0 -12.839 11.407 19.422 +R9H H41 H41 H H 0 -11.438 12.510 -4.427 +R9H H42 H42 H H 0 -10.988 11.513 -0.810 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R9H C1 C(CHHO)3(NCH) +R9H C10 C(CCHH)(NCH)(O) +R9H C11 C(CCHH)(CNO)(H)2 +R9H C12 C(CCHH)(CNO)(H)2 +R9H C13 C(CCHH)2(H)2 +R9H C14 C(CC[5]HH)(CCHH)(H)2 +R9H C15 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +R9H C16 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +R9H C17 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +R9H C18 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +R9H C19 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +R9H C2 C(CCCN)(H)2(O) +R9H C20 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +R9H C21 C(CCHH)(CCH)(H)2 +R9H C22 C(CC[5]H)(CCHH)(H) +R9H C23 C(C[5]C[5,5]S[5]H)(CCH)(H) +R9H C24 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCH)(H){1|C<3>,1|N<3>,4|H<1>} +R9H C25 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +R9H C26 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<3>,1|O<1>,2|H<1>} +R9H C27 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|N<3>,2|C<3>,3|H<1>} +R9H C28 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +R9H C3 C(CCCN)(H)2(O) +R9H C4 C(CCCN)(H)2(O) +R9H C5 C(CHHO)3(NCH) +R9H C6 C(CCCN)(H)2(O) +R9H C7 C(CCCN)(H)2(O) +R9H C8 C(CCCN)(H)2(O) +R9H C9 C(CCHH)(NCH)(O) +R9H N1 N(CC3)(CCO)(H) +R9H N2 N(CC3)(CCO)(H) +R9H N3 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +R9H N4 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +R9H N5 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +R9H N6 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|S<2>,3|H<1>} +R9H O1 O(CCHH) +R9H O10 O +R9H O11 O +R9H O12 O +R9H O13 O +R9H O14 O +R9H O15 O(CCHH) +R9H O16 O(CCHH) +R9H O17 O +R9H O18 O +R9H O19 O +R9H O2 O(CCHH) +R9H O20 O +R9H O21 O +R9H O22 O +R9H O23 O +R9H O24 O +R9H O25 O(C[5]N[5]2) +R9H O26 O(CCN) +R9H O27 O(CCN) +R9H O28 O(C[5]N[5]2) +R9H O3 O(CCHH) +R9H O4 O(CCHH) +R9H O5 O +R9H O6 O +R9H O7 O +R9H O8 O +R9H O9 O +R9H S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +R9H S2 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +R9H H1 H(CCCH) +R9H H2 H(CCCH) +R9H H3 H(CCCH) +R9H H4 H(CCCH) +R9H H5 H(CCCH) +R9H H6 H(CCCH) +R9H H7 H(CCCH) +R9H H8 H(CCCH) +R9H H9 H(CC[5]CH) +R9H H10 H(CC[5]CH) +R9H H11 H(C[5]C[5,5]S[5]C) +R9H H12 H(C[5,5]C[5,5]C[5]N[5]) +R9H H13 H(C[5,5]C[5,5]C[5]N[5]) +R9H H14 H(C[5]C[5,5]S[5]H) +R9H H15 H(C[5]C[5,5]S[5]H) +R9H H16 H(CCHO) +R9H H17 H(CCHO) +R9H H18 H(CCCH) +R9H H19 H(CCCH) +R9H H20 H(CCC) +R9H H21 H(CC[5]C) +R9H H22 H(C[5]C[5,5]S[5]C) +R9H H23 H(C[5,5]C[5,5]C[5]N[5]) +R9H H24 H(C[5,5]C[5,5]C[5]N[5]) +R9H H25 H(C[5]C[5,5]S[5]H) +R9H H26 H(C[5]C[5,5]S[5]H) +R9H H27 H(CCHO) +R9H H28 H(CCHO) +R9H H29 H(CCHO) +R9H H30 H(CCHO) +R9H H31 H(CCHO) +R9H H32 H(CCHO) +R9H H33 H(CCHO) +R9H H34 H(CCHO) +R9H H35 H(CCHO) +R9H H36 H(CCHO) +R9H H37 H(NCC) +R9H H38 H(NCC) +R9H H39 H(N[5]C[5,5]C[5]) +R9H H40 H(N[5]C[5,5]C[5]) +R9H H41 H(N[5]C[5,5]C[5]) +R9H H42 H(N[5]C[5,5]C[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R9H O1 MN1 SING n 1.92 0.05 1.92 0.05 +R9H O1 MO2 SING n 1.7 0.02 1.7 0.02 +R9H O1 MO3 SING n 1.7 0.02 1.7 0.02 +R9H O10 MO2 SING n 1.7 0.02 1.7 0.02 +R9H O10 MO5 SING n 1.7 0.02 1.7 0.02 +R9H O11 MO3 SING n 1.7 0.02 1.7 0.02 +R9H O12 MO1 SING n 1.7 0.02 1.7 0.02 +R9H O13 MO2 SING n 1.7 0.02 1.7 0.02 +R9H O14 MO3 SING n 1.7 0.02 1.7 0.02 +R9H O15 MN1 SING n 1.92 0.05 1.92 0.05 +R9H O15 MO5 SING n 1.7 0.02 1.7 0.02 +R9H O15 MO6 SING n 1.7 0.02 1.7 0.02 +R9H O16 MN1 SING n 1.92 0.05 1.92 0.05 +R9H O16 MO4 SING n 1.7 0.02 1.7 0.02 +R9H O16 MO6 SING n 1.7 0.02 1.7 0.02 +R9H O17 MO4 SING n 1.7 0.02 1.7 0.02 +R9H O18 MO4 SING n 1.7 0.02 1.7 0.02 +R9H O18 MO6 SING n 1.7 0.02 1.7 0.02 +R9H O19 MO5 SING n 1.7 0.02 1.7 0.02 +R9H O2 MN1 SING n 1.92 0.05 1.92 0.05 +R9H O2 MO1 SING n 1.7 0.02 1.7 0.02 +R9H O2 MO4 SING n 1.7 0.02 1.7 0.02 +R9H O20 MO5 SING n 1.7 0.02 1.7 0.02 +R9H O20 MO6 SING n 1.7 0.02 1.7 0.02 +R9H O21 MO6 SING n 1.7 0.02 1.7 0.02 +R9H O22 MO4 SING n 1.7 0.02 1.7 0.02 +R9H O23 MO5 SING n 1.7 0.02 1.7 0.02 +R9H O24 MO6 SING n 1.7 0.02 1.7 0.02 +R9H O3 MN1 SING n 1.92 0.05 1.92 0.05 +R9H O3 MO1 SING n 1.7 0.02 1.7 0.02 +R9H O3 MO3 SING n 1.7 0.02 1.7 0.02 +R9H O4 MN1 SING n 1.92 0.05 1.92 0.05 +R9H O4 MO2 SING n 1.7 0.02 1.7 0.02 +R9H O4 MO5 SING n 1.7 0.02 1.7 0.02 +R9H O5 MO1 SING n 1.7 0.02 1.7 0.02 +R9H O6 MO1 SING n 1.7 0.02 1.7 0.02 +R9H O6 MO3 SING n 1.7 0.02 1.7 0.02 +R9H O7 MO2 SING n 1.7 0.02 1.7 0.02 +R9H O8 MO2 SING n 1.7 0.02 1.7 0.02 +R9H O8 MO3 SING n 1.7 0.02 1.7 0.02 +R9H O9 MO1 SING n 1.7 0.02 1.7 0.02 +R9H O9 MO4 SING n 1.7 0.02 1.7 0.02 +R9H C1 C2 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C1 C3 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C1 C4 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C1 N1 SINGLE n 1.478 0.0100 1.478 0.0100 +R9H C10 C11 SINGLE n 1.511 0.0100 1.511 0.0100 +R9H C10 N1 SINGLE n 1.336 0.0139 1.336 0.0139 +R9H C10 O27 DOUBLE n 1.234 0.0183 1.234 0.0183 +R9H C11 C21 SINGLE n 1.528 0.0114 1.528 0.0114 +R9H C12 C13 SINGLE n 1.517 0.0200 1.517 0.0200 +R9H C12 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +R9H C13 C14 SINGLE n 1.521 0.0200 1.521 0.0200 +R9H C14 C15 SINGLE n 1.530 0.0100 1.530 0.0100 +R9H C15 C16 SINGLE n 1.519 0.0178 1.519 0.0178 +R9H C16 C17 SINGLE n 1.556 0.0200 1.556 0.0200 +R9H C16 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +R9H C17 C18 SINGLE n 1.547 0.0194 1.547 0.0194 +R9H C17 N4 SINGLE n 1.446 0.0100 1.446 0.0100 +R9H C18 C19 SINGLE n 1.529 0.0100 1.529 0.0100 +R9H C18 N3 SINGLE n 1.447 0.0100 1.447 0.0100 +R9H C19 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +R9H C2 O3 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C20 N3 SINGLE n 1.346 0.0100 1.346 0.0100 +R9H C20 N4 SINGLE n 1.346 0.0100 1.346 0.0100 +R9H C20 O25 DOUBLE n 1.240 0.0100 1.240 0.0100 +R9H C21 C22 SINGLE n 1.499 0.0126 1.499 0.0126 +R9H C22 C23 DOUBLE n 1.323 0.0200 1.323 0.0200 +R9H C23 C24 SINGLE n 1.491 0.0100 1.491 0.0100 +R9H C24 C25 SINGLE n 1.557 0.0153 1.557 0.0153 +R9H C24 S2 SINGLE n 1.837 0.0200 1.837 0.0200 +R9H C25 C26 SINGLE n 1.547 0.0194 1.547 0.0194 +R9H C25 N6 SINGLE n 1.446 0.0100 1.446 0.0100 +R9H C26 C27 SINGLE n 1.529 0.0100 1.529 0.0100 +R9H C26 N5 SINGLE n 1.447 0.0100 1.447 0.0100 +R9H C27 S2 SINGLE n 1.805 0.0200 1.805 0.0200 +R9H C28 N5 SINGLE n 1.346 0.0100 1.346 0.0100 +R9H C28 N6 SINGLE n 1.346 0.0100 1.346 0.0100 +R9H C28 O28 DOUBLE n 1.240 0.0100 1.240 0.0100 +R9H C3 O4 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C4 O16 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C5 C6 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C5 C7 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C5 C8 SINGLE n 1.512 0.0200 1.512 0.0200 +R9H C5 N2 SINGLE n 1.478 0.0100 1.478 0.0100 +R9H C6 O2 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C7 O1 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C8 O15 SINGLE n 1.421 0.0200 1.421 0.0200 +R9H C9 N2 SINGLE n 1.336 0.0139 1.336 0.0139 +R9H C9 O26 DOUBLE n 1.234 0.0183 1.234 0.0183 +R9H C11 H1 SINGLE n 1.092 0.0100 0.978 0.0151 +R9H C11 H2 SINGLE n 1.092 0.0100 0.978 0.0151 +R9H C12 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +R9H C12 H4 SINGLE n 1.092 0.0100 0.981 0.0172 +R9H C13 H5 SINGLE n 1.092 0.0100 0.982 0.0161 +R9H C13 H6 SINGLE n 1.092 0.0100 0.982 0.0161 +R9H C14 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +R9H C14 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +R9H C15 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +R9H C15 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +R9H C16 H11 SINGLE n 1.092 0.0100 1.000 0.0100 +R9H C17 H12 SINGLE n 1.092 0.0100 0.987 0.0184 +R9H C18 H13 SINGLE n 1.092 0.0100 0.987 0.0184 +R9H C19 H14 SINGLE n 1.092 0.0100 0.990 0.0100 +R9H C19 H15 SINGLE n 1.092 0.0100 0.990 0.0100 +R9H C2 H16 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C2 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C21 H18 SINGLE n 1.092 0.0100 0.978 0.0196 +R9H C21 H19 SINGLE n 1.092 0.0100 0.978 0.0196 +R9H C22 H20 SINGLE n 1.085 0.0150 0.937 0.0200 +R9H C23 H21 SINGLE n 1.085 0.0150 0.955 0.0200 +R9H C24 H22 SINGLE n 1.092 0.0100 0.993 0.0200 +R9H C25 H23 SINGLE n 1.092 0.0100 0.987 0.0184 +R9H C26 H24 SINGLE n 1.092 0.0100 0.987 0.0184 +R9H C27 H25 SINGLE n 1.092 0.0100 0.990 0.0100 +R9H C27 H26 SINGLE n 1.092 0.0100 0.990 0.0100 +R9H C3 H27 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C3 H28 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C4 H29 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C4 H30 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C6 H31 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C6 H32 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C7 H33 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C7 H34 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C8 H35 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H C8 H36 SINGLE n 1.092 0.0100 0.978 0.0200 +R9H N1 H37 SINGLE n 1.013 0.0120 0.871 0.0200 +R9H N2 H38 SINGLE n 1.013 0.0120 0.871 0.0200 +R9H N3 H39 SINGLE n 1.013 0.0120 0.863 0.0172 +R9H N4 H40 SINGLE n 1.013 0.0120 0.863 0.0172 +R9H N5 H41 SINGLE n 1.013 0.0120 0.863 0.0172 +R9H N6 H42 SINGLE n 1.013 0.0120 0.863 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R9H MN1 O1 C7 109.47 5.0 +R9H MN1 O15 C8 109.47 5.0 +R9H MN1 O16 C4 109.47 5.0 +R9H MN1 O2 C6 109.47 5.0 +R9H MN1 O3 C2 109.47 5.0 +R9H MN1 O4 C3 109.47 5.0 +R9H MO2 O1 C7 109.47 5.0 +R9H MO2 O4 C3 109.47 5.0 +R9H MO3 O1 C7 109.47 5.0 +R9H MO3 O3 C2 109.47 5.0 +R9H MO5 O15 C8 109.47 5.0 +R9H MO5 O4 C3 109.47 5.0 +R9H MO1 O2 C6 109.47 5.0 +R9H MO1 O3 C2 109.47 5.0 +R9H MO6 O15 C8 109.47 5.0 +R9H MO6 O16 C4 109.47 5.0 +R9H MO4 O16 C4 109.47 5.0 +R9H MO4 O2 C6 109.47 5.0 +R9H C2 C1 C3 109.500 3.00 +R9H C2 C1 C4 109.500 3.00 +R9H C2 C1 N1 108.641 3.00 +R9H C3 C1 C4 109.500 3.00 +R9H C3 C1 N1 108.641 3.00 +R9H C4 C1 N1 108.641 3.00 +R9H C11 C10 N1 115.877 1.50 +R9H C11 C10 O27 121.549 1.50 +R9H N1 C10 O27 122.574 1.50 +R9H C10 C11 C21 111.781 3.00 +R9H C10 C11 H1 108.933 1.50 +R9H C10 C11 H2 108.933 1.50 +R9H C21 C11 H1 109.288 1.50 +R9H C21 C11 H2 109.288 1.50 +R9H H1 C11 H2 107.827 1.56 +R9H C13 C12 C9 112.779 1.69 +R9H C13 C12 H3 108.951 1.50 +R9H C13 C12 H4 108.951 1.50 +R9H C9 C12 H3 108.933 1.50 +R9H C9 C12 H4 108.933 1.50 +R9H H3 C12 H4 107.827 1.56 +R9H C12 C13 C14 113.986 3.00 +R9H C12 C13 H5 108.843 1.50 +R9H C12 C13 H6 108.843 1.50 +R9H C14 C13 H5 108.606 1.80 +R9H C14 C13 H6 108.606 1.80 +R9H H5 C13 H6 107.566 1.82 +R9H C13 C14 C15 112.579 3.00 +R9H C13 C14 H7 108.661 1.50 +R9H C13 C14 H8 108.661 1.50 +R9H C15 C14 H7 109.093 1.50 +R9H C15 C14 H8 109.093 1.50 +R9H H7 C14 H8 107.572 1.94 +R9H C14 C15 C16 114.367 3.00 +R9H C14 C15 H9 108.645 1.50 +R9H C14 C15 H10 108.645 1.50 +R9H C16 C15 H9 108.636 1.50 +R9H C16 C15 H10 108.636 1.50 +R9H H9 C15 H10 107.591 1.50 +R9H C15 C16 C17 115.638 3.00 +R9H C15 C16 S1 112.468 3.00 +R9H C15 C16 H11 107.958 1.50 +R9H C17 C16 S1 104.439 3.00 +R9H C17 C16 H11 108.008 1.50 +R9H S1 C16 H11 107.905 1.50 +R9H C16 C17 C18 108.461 1.50 +R9H C16 C17 N4 114.000 3.00 +R9H C16 C17 H12 110.742 1.50 +R9H C18 C17 N4 102.833 1.50 +R9H C18 C17 H12 110.728 1.50 +R9H N4 C17 H12 110.185 1.50 +R9H C17 C18 C19 108.476 3.00 +R9H C17 C18 N3 102.833 1.50 +R9H C17 C18 H13 110.728 1.50 +R9H C19 C18 N3 114.000 3.00 +R9H C19 C18 H13 110.608 1.50 +R9H N3 C18 H13 110.185 1.50 +R9H C18 C19 S1 106.405 3.00 +R9H C18 C19 H14 110.391 1.50 +R9H C18 C19 H15 110.391 1.50 +R9H S1 C19 H14 110.460 1.50 +R9H S1 C19 H15 110.460 1.50 +R9H H14 C19 H15 108.555 1.50 +R9H C1 C2 O3 110.075 3.00 +R9H C1 C2 H16 109.546 1.50 +R9H C1 C2 H17 109.546 1.50 +R9H O3 C2 H16 109.206 3.00 +R9H O3 C2 H17 109.206 3.00 +R9H H16 C2 H17 108.532 3.00 +R9H N3 C20 N4 108.208 1.50 +R9H N3 C20 O25 125.896 1.55 +R9H N4 C20 O25 125.896 1.55 +R9H C11 C21 C22 112.558 3.00 +R9H C11 C21 H18 109.011 1.50 +R9H C11 C21 H19 109.011 1.50 +R9H C22 C21 H18 108.552 1.50 +R9H C22 C21 H19 108.552 1.50 +R9H H18 C21 H19 107.682 2.95 +R9H C21 C22 C23 124.664 3.00 +R9H C21 C22 H20 117.635 3.00 +R9H C23 C22 H20 117.702 3.00 +R9H C22 C23 C24 125.118 3.00 +R9H C22 C23 H21 117.674 2.13 +R9H C24 C23 H21 117.208 2.54 +R9H C23 C24 C25 112.760 3.00 +R9H C23 C24 S2 109.564 3.00 +R9H C23 C24 H22 109.358 2.72 +R9H C25 C24 S2 105.781 3.00 +R9H C25 C24 H22 110.157 2.94 +R9H S2 C24 H22 109.060 1.84 +R9H C24 C25 C26 104.797 3.00 +R9H C24 C25 N6 114.000 3.00 +R9H C24 C25 H23 110.717 2.89 +R9H C26 C25 N6 102.833 1.50 +R9H C26 C25 H23 110.728 1.50 +R9H N6 C25 H23 110.185 1.50 +R9H C25 C26 C27 108.476 3.00 +R9H C25 C26 N5 102.833 1.50 +R9H C25 C26 H24 110.728 1.50 +R9H C27 C26 N5 114.000 3.00 +R9H C27 C26 H24 110.608 1.50 +R9H N5 C26 H24 110.185 1.50 +R9H C26 C27 S2 106.405 3.00 +R9H C26 C27 H25 110.391 1.50 +R9H C26 C27 H26 110.391 1.50 +R9H S2 C27 H25 110.460 1.50 +R9H S2 C27 H26 110.460 1.50 +R9H H25 C27 H26 108.555 1.50 +R9H N5 C28 N6 108.208 1.50 +R9H N5 C28 O28 125.896 1.55 +R9H N6 C28 O28 125.896 1.55 +R9H C1 C3 O4 110.075 3.00 +R9H C1 C3 H27 109.546 1.50 +R9H C1 C3 H28 109.546 1.50 +R9H O4 C3 H27 109.206 3.00 +R9H O4 C3 H28 109.206 3.00 +R9H H27 C3 H28 108.532 3.00 +R9H C1 C4 O16 110.075 3.00 +R9H C1 C4 H29 109.546 1.50 +R9H C1 C4 H30 109.546 1.50 +R9H O16 C4 H29 109.206 3.00 +R9H O16 C4 H30 109.206 3.00 +R9H H29 C4 H30 108.532 3.00 +R9H C6 C5 C7 109.500 3.00 +R9H C6 C5 C8 109.500 3.00 +R9H C6 C5 N2 108.641 3.00 +R9H C7 C5 C8 109.500 3.00 +R9H C7 C5 N2 108.641 3.00 +R9H C8 C5 N2 108.641 3.00 +R9H C5 C6 O2 110.075 3.00 +R9H C5 C6 H31 109.546 1.50 +R9H C5 C6 H32 109.546 1.50 +R9H O2 C6 H31 109.206 3.00 +R9H O2 C6 H32 109.206 3.00 +R9H H31 C6 H32 108.532 3.00 +R9H C5 C7 O1 110.075 3.00 +R9H C5 C7 H33 109.546 1.50 +R9H C5 C7 H34 109.546 1.50 +R9H O1 C7 H33 109.206 3.00 +R9H O1 C7 H34 109.206 3.00 +R9H H33 C7 H34 108.532 3.00 +R9H C5 C8 O15 110.075 3.00 +R9H C5 C8 H35 109.546 1.50 +R9H C5 C8 H36 109.546 1.50 +R9H O15 C8 H35 109.206 3.00 +R9H O15 C8 H36 109.206 3.00 +R9H H35 C8 H36 108.532 3.00 +R9H C12 C9 N2 115.877 1.50 +R9H C12 C9 O26 121.549 1.50 +R9H N2 C9 O26 122.574 1.50 +R9H C1 N1 C10 127.441 2.54 +R9H C1 N1 H37 115.781 1.50 +R9H C10 N1 H37 116.778 2.29 +R9H C5 N2 C9 127.441 2.54 +R9H C5 N2 H38 115.781 1.50 +R9H C9 N2 H38 116.778 2.29 +R9H C18 N3 C20 113.758 1.58 +R9H C18 N3 H39 124.258 3.00 +R9H C20 N3 H39 121.984 3.00 +R9H C17 N4 C20 113.758 1.58 +R9H C17 N4 H40 124.258 3.00 +R9H C20 N4 H40 121.984 3.00 +R9H C26 N5 C28 113.758 1.58 +R9H C26 N5 H41 124.258 3.00 +R9H C28 N5 H41 121.984 3.00 +R9H C25 N6 C28 113.758 1.58 +R9H C25 N6 H42 124.258 3.00 +R9H C28 N6 H42 121.984 3.00 +R9H C16 S1 C19 89.912 3.00 +R9H C24 S2 C27 92.263 3.00 +R9H O1 MN1 O15 90.01 6.549 +R9H O1 MN1 O16 180.0 10.181 +R9H O1 MN1 O2 90.01 6.549 +R9H O1 MN1 O3 90.01 6.549 +R9H O1 MN1 O4 90.01 6.549 +R9H O15 MN1 O16 90.01 6.549 +R9H O15 MN1 O2 90.01 6.549 +R9H O15 MN1 O3 180.0 10.181 +R9H O15 MN1 O4 90.01 6.549 +R9H O16 MN1 O2 90.01 6.549 +R9H O16 MN1 O3 90.01 6.549 +R9H O16 MN1 O4 90.01 6.549 +R9H O2 MN1 O3 90.01 6.549 +R9H O2 MN1 O4 180.0 10.181 +R9H O3 MN1 O4 90.01 6.549 +R9H O12 MO1 O5 89.15 11.038 +R9H O12 MO1 O2 159.716 8.629 +R9H O12 MO1 O3 89.15 11.038 +R9H O12 MO1 O6 89.15 11.038 +R9H O12 MO1 O9 89.15 11.038 +R9H O5 MO1 O2 89.15 11.038 +R9H O5 MO1 O3 159.716 8.629 +R9H O5 MO1 O6 89.15 11.038 +R9H O5 MO1 O9 89.15 11.038 +R9H O2 MO1 O3 89.15 11.038 +R9H O2 MO1 O6 89.15 11.038 +R9H O2 MO1 O9 89.15 11.038 +R9H O3 MO1 O6 89.15 11.038 +R9H O3 MO1 O9 89.15 11.038 +R9H O6 MO1 O9 159.657 8.486 +R9H O10 MO2 O13 89.153 11.032 +R9H O10 MO2 O7 89.153 11.032 +R9H O10 MO2 O8 159.741 8.68 +R9H O10 MO2 O1 89.153 11.032 +R9H O10 MO2 O4 89.153 11.032 +R9H O13 MO2 O7 89.153 11.032 +R9H O13 MO2 O8 89.153 11.032 +R9H O13 MO2 O1 89.153 11.032 +R9H O13 MO2 O4 159.678 8.528 +R9H O7 MO2 O8 89.153 11.032 +R9H O7 MO2 O1 159.678 8.528 +R9H O7 MO2 O4 89.153 11.032 +R9H O8 MO2 O1 89.153 11.032 +R9H O8 MO2 O4 89.153 11.032 +R9H O1 MO2 O4 89.153 11.032 +R9H O11 MO3 O14 89.159 10.999 +R9H O11 MO3 O8 89.159 10.999 +R9H O11 MO3 O1 159.75 8.491 +R9H O11 MO3 O3 89.159 10.999 +R9H O11 MO3 O6 89.159 10.999 +R9H O14 MO3 O8 89.159 10.999 +R9H O14 MO3 O1 89.159 10.999 +R9H O14 MO3 O3 159.814 8.646 +R9H O14 MO3 O6 89.159 10.999 +R9H O8 MO3 O1 89.159 10.999 +R9H O8 MO3 O3 89.159 10.999 +R9H O8 MO3 O6 159.814 8.646 +R9H O1 MO3 O3 89.159 10.999 +R9H O1 MO3 O6 89.159 10.999 +R9H O3 MO3 O6 89.159 10.999 +R9H O17 MO4 O18 89.151 11.039 +R9H O17 MO4 O22 89.151 11.039 +R9H O17 MO4 O16 159.679 8.558 +R9H O17 MO4 O2 89.151 11.039 +R9H O17 MO4 O9 89.151 11.039 +R9H O18 MO4 O22 89.151 11.039 +R9H O18 MO4 O16 89.151 11.039 +R9H O18 MO4 O2 89.151 11.039 +R9H O18 MO4 O9 159.624 8.421 +R9H O22 MO4 O16 89.151 11.039 +R9H O22 MO4 O2 159.679 8.558 +R9H O22 MO4 O9 89.151 11.039 +R9H O16 MO4 O2 89.151 11.039 +R9H O16 MO4 O9 89.151 11.039 +R9H O2 MO4 O9 89.151 11.039 +R9H O10 MO5 O19 89.155 11.031 +R9H O10 MO5 O20 159.756 8.697 +R9H O10 MO5 O23 89.155 11.031 +R9H O10 MO5 O15 89.155 11.031 +R9H O10 MO5 O4 89.155 11.031 +R9H O19 MO5 O20 89.155 11.031 +R9H O19 MO5 O23 89.155 11.031 +R9H O19 MO5 O15 159.756 8.697 +R9H O19 MO5 O4 89.155 11.031 +R9H O20 MO5 O23 89.155 11.031 +R9H O20 MO5 O15 89.155 11.031 +R9H O20 MO5 O4 89.155 11.031 +R9H O23 MO5 O15 89.155 11.031 +R9H O23 MO5 O4 159.756 8.697 +R9H O15 MO5 O4 89.155 11.031 +R9H O21 MO6 O20 89.157 11.0 +R9H O21 MO6 O24 89.157 11.0 +R9H O21 MO6 O18 89.157 11.0 +R9H O21 MO6 O15 159.792 8.595 +R9H O21 MO6 O16 89.157 11.0 +R9H O20 MO6 O24 89.157 11.0 +R9H O20 MO6 O18 159.792 8.595 +R9H O20 MO6 O15 89.157 11.0 +R9H O20 MO6 O16 89.157 11.0 +R9H O24 MO6 O18 89.157 11.0 +R9H O24 MO6 O15 89.157 11.0 +R9H O24 MO6 O16 159.792 8.595 +R9H O18 MO6 O15 89.157 11.0 +R9H O18 MO6 O16 89.157 11.0 +R9H O15 MO6 O16 89.157 11.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R9H sp3_sp3_64 C3 C1 C2 O3 60.000 10.0 3 +R9H sp3_sp3_70 C2 C1 C3 O4 180.000 10.0 3 +R9H sp3_sp3_82 C2 C1 C4 O16 60.000 10.0 3 +R9H sp2_sp3_14 C10 N1 C1 C2 120.000 20.0 6 +R9H sp3_sp3_28 C18 C19 S1 C16 -60.000 10.0 3 +R9H sp2_sp2_1 N4 C20 N3 C18 0.000 5.0 1 +R9H sp2_sp2_4 O25 C20 N3 H39 0.000 5.0 1 +R9H sp2_sp2_5 N3 C20 N4 C17 0.000 5.0 1 +R9H sp2_sp2_8 O25 C20 N4 H40 0.000 5.0 1 +R9H sp2_sp3_38 C23 C22 C21 C11 120.000 20.0 6 +R9H sp2_sp2_21 C21 C22 C23 C24 180.000 5.0 2 +R9H sp2_sp2_24 H20 C22 C23 H21 180.000 5.0 2 +R9H sp2_sp3_43 C22 C23 C24 C25 0.000 20.0 6 +R9H sp3_sp3_34 C23 C24 C25 C26 -60.000 10.0 3 +R9H sp3_sp3_137 C23 C24 S2 C27 60.000 10.0 3 +R9H sp3_sp3_40 C24 C25 C26 C27 -60.000 10.0 3 +R9H sp2_sp3_50 C28 N6 C25 C24 120.000 20.0 6 +R9H sp3_sp3_49 C25 C26 C27 S2 60.000 10.0 3 +R9H sp2_sp3_7 C28 N5 C26 C25 0.000 20.0 6 +R9H sp3_sp3_58 C26 C27 S2 C24 -60.000 10.0 3 +R9H sp2_sp3_20 N1 C10 C11 C21 120.000 20.0 6 +R9H sp2_sp2_17 C11 C10 N1 C1 180.000 5.0 2 +R9H sp2_sp2_20 O27 C10 N1 H37 180.000 5.0 2 +R9H sp2_sp2_9 N6 C28 N5 C26 0.000 5.0 1 +R9H sp2_sp2_12 O28 C28 N5 H41 0.000 5.0 1 +R9H sp2_sp2_13 N5 C28 N6 C25 0.000 5.0 1 +R9H sp2_sp2_16 O28 C28 N6 H42 0.000 5.0 1 +R9H sp3_sp3_142 C7 C5 C6 O2 60.000 10.0 3 +R9H sp3_sp3_148 C6 C5 C7 O1 180.000 10.0 3 +R9H sp3_sp3_160 C6 C5 C8 O15 60.000 10.0 3 +R9H sp2_sp3_56 C9 N2 C5 C6 120.000 20.0 6 +R9H sp2_sp2_25 C12 C9 N2 C5 180.000 5.0 2 +R9H sp2_sp2_28 O26 C9 N2 H38 180.000 5.0 2 +R9H sp3_sp3_88 C10 C11 C21 C22 180.000 10.0 3 +R9H sp2_sp3_26 N2 C9 C12 C13 120.000 20.0 6 +R9H sp3_sp3_97 C9 C12 C13 C14 180.000 10.0 3 +R9H sp3_sp3_106 C12 C13 C14 C15 180.000 10.0 3 +R9H sp3_sp3_115 C13 C14 C15 C16 180.000 10.0 3 +R9H sp3_sp3_124 C14 C15 C16 C17 180.000 10.0 3 +R9H sp3_sp3_134 C15 C16 S1 C19 60.000 10.0 3 +R9H sp3_sp3_4 C15 C16 C17 C18 -60.000 10.0 3 +R9H sp2_sp3_32 C20 N4 C17 C16 120.000 20.0 6 +R9H sp3_sp3_10 C16 C17 C18 C19 -60.000 10.0 3 +R9H sp3_sp3_19 C17 C18 C19 S1 60.000 10.0 3 +R9H sp2_sp3_1 C20 N3 C18 C17 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +R9H chir_1 C16 S1 C17 C15 positive +R9H chir_2 C17 N4 C16 C18 positive +R9H chir_3 C18 N3 C19 C17 negative +R9H chir_4 C24 S2 C25 C23 positive +R9H chir_5 C25 N6 C24 C26 positive +R9H chir_6 C26 N5 C27 C25 negative +R9H chir_7 C1 N1 C2 C3 both +R9H chir_8 C5 N2 C6 C7 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R9H plan-1 C10 0.020 +R9H plan-1 C11 0.020 +R9H plan-1 N1 0.020 +R9H plan-1 O27 0.020 +R9H plan-2 C20 0.020 +R9H plan-2 N3 0.020 +R9H plan-2 N4 0.020 +R9H plan-2 O25 0.020 +R9H plan-3 C21 0.020 +R9H plan-3 C22 0.020 +R9H plan-3 C23 0.020 +R9H plan-3 H20 0.020 +R9H plan-4 C22 0.020 +R9H plan-4 C23 0.020 +R9H plan-4 C24 0.020 +R9H plan-4 H21 0.020 +R9H plan-5 C28 0.020 +R9H plan-5 N5 0.020 +R9H plan-5 N6 0.020 +R9H plan-5 O28 0.020 +R9H plan-6 C12 0.020 +R9H plan-6 C9 0.020 +R9H plan-6 N2 0.020 +R9H plan-6 O26 0.020 +R9H plan-7 C1 0.020 +R9H plan-7 C10 0.020 +R9H plan-7 H37 0.020 +R9H plan-7 N1 0.020 +R9H plan-8 C5 0.020 +R9H plan-8 C9 0.020 +R9H plan-8 H38 0.020 +R9H plan-8 N2 0.020 +R9H plan-9 C18 0.020 +R9H plan-9 C20 0.020 +R9H plan-9 H39 0.020 +R9H plan-9 N3 0.020 +R9H plan-10 C17 0.020 +R9H plan-10 C20 0.020 +R9H plan-10 H40 0.020 +R9H plan-10 N4 0.020 +R9H plan-11 C26 0.020 +R9H plan-11 C28 0.020 +R9H plan-11 H41 0.020 +R9H plan-11 N5 0.020 +R9H plan-12 C25 0.020 +R9H plan-12 C28 0.020 +R9H plan-12 H42 0.020 +R9H plan-12 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R9H ring-1 C16 NO +R9H ring-1 C17 NO +R9H ring-1 C18 NO +R9H ring-1 C19 NO +R9H ring-1 S1 NO +R9H ring-2 C17 NO +R9H ring-2 C18 NO +R9H ring-2 C20 NO +R9H ring-2 N3 NO +R9H ring-2 N4 NO +R9H ring-3 C24 NO +R9H ring-3 C25 NO +R9H ring-3 C26 NO +R9H ring-3 C27 NO +R9H ring-3 S2 NO +R9H ring-4 C25 NO +R9H ring-4 C26 NO +R9H ring-4 C28 NO +R9H ring-4 N5 NO +R9H ring-4 N6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R9H acedrg 290 "dictionary generator" +R9H acedrg_database 12 "data source" +R9H rdkit 2019.09.1 "Chemoinformatics tool" +R9H servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +R9H servalcat 0.4.62 'optimization tool' diff --git a/r/RBN.cif b/r/RBN.cif new file mode 100644 index 0000000000..1d00583d13 --- /dev/null +++ b/r/RBN.cif @@ -0,0 +1,212 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RBN RBN "Benzeneruthenium(II) chloride" NON-POLYMER 14 8 . + +data_comp_RBN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RBN RU1 RU1 RU RU 2.00 -10.054 9.577 -4.417 +RBN C1 C1 C CR16 0 -8.239 8.787 -5.283 +RBN CL1 CL1 CL CL -1 -10.009 11.989 -4.227 +RBN C2 C2 C CR16 0 -9.192 7.763 -5.206 +RBN CL2 CL2 CL CL -1 -12.313 9.662 -3.554 +RBN C3 C3 C CR16 0 -9.810 7.467 -3.988 +RBN C4 C4 C CR16 0 -9.477 8.202 -2.846 +RBN C5 C5 C CR16 0 -8.528 9.221 -2.923 +RBN C6 C6 C CR16 0 -7.910 9.517 -4.141 +RBN H1 H1 H H 0 -7.823 8.985 -6.106 +RBN H2 H2 H H 0 -9.416 7.269 -5.979 +RBN H3 H3 H H 0 -10.452 6.777 -3.937 +RBN H4 H4 H H 0 -9.892 8.005 -2.022 +RBN H5 H5 H H 0 -8.304 9.715 -2.150 +RBN H6 H6 H H 0 -7.268 10.208 -4.190 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RBN C1 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN CL1 Cl +RBN C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN CL2 Cl +RBN C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RBN H1 H(C[6a]C[6a]2) +RBN H2 H(C[6a]C[6a]2) +RBN H3 H(C[6a]C[6a]2) +RBN H4 H(C[6a]C[6a]2) +RBN H5 H(C[6a]C[6a]2) +RBN H6 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RBN RU1 C2 SING n 2.17 0.02 2.17 0.02 +RBN RU1 C3 SING n 2.19 0.02 2.19 0.02 +RBN RU1 C4 SING n 2.18 0.02 2.18 0.02 +RBN RU1 C5 SING n 2.18 0.02 2.18 0.02 +RBN RU1 C6 SING n 2.18 0.02 2.18 0.02 +RBN RU1 C1 SING n 2.18 0.02 2.18 0.02 +RBN RU1 CL1 SING n 2.42 0.01 2.42 0.01 +RBN RU1 CL2 SING n 2.42 0.01 2.42 0.01 +RBN C1 C2 DOUBLE y 1.371 0.0200 1.371 0.0200 +RBN C1 C6 SINGLE y 1.371 0.0200 1.371 0.0200 +RBN C2 C3 SINGLE y 1.371 0.0200 1.371 0.0200 +RBN C3 C4 DOUBLE y 1.371 0.0200 1.371 0.0200 +RBN C4 C5 SINGLE y 1.371 0.0200 1.371 0.0200 +RBN C5 C6 DOUBLE y 1.371 0.0200 1.371 0.0200 +RBN C1 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C2 H2 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C3 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C4 H4 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C5 H5 SINGLE n 1.085 0.0150 0.944 0.0170 +RBN C6 H6 SINGLE n 1.085 0.0150 0.944 0.0170 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RBN C2 C1 C6 120.000 1.50 +RBN C2 C1 H1 120.000 1.50 +RBN C6 C1 H1 120.000 1.50 +RBN C1 C2 C3 120.000 1.50 +RBN C1 C2 H2 120.000 1.50 +RBN C3 C2 H2 120.000 1.50 +RBN C2 C3 C4 120.000 1.50 +RBN C2 C3 H3 120.000 1.50 +RBN C4 C3 H3 120.000 1.50 +RBN C3 C4 C5 120.000 1.50 +RBN C3 C4 H4 120.000 1.50 +RBN C5 C4 H4 120.000 1.50 +RBN C4 C5 C6 120.000 1.50 +RBN C4 C5 H5 120.000 1.50 +RBN C6 C5 H5 120.000 1.50 +RBN C1 C6 C5 120.000 1.50 +RBN C1 C6 H6 120.000 1.50 +RBN C5 C6 H6 120.000 1.50 +RBN C1 RU1 C2 37.998 0.468 +RBN C1 RU1 CL1 109.892 13.322 +RBN C1 RU1 CL2 156.806 8.565 +RBN C1 RU1 C3 68.55 0.563 +RBN C1 RU1 C4 80.819 0.812 +RBN C1 RU1 C5 68.201 0.745 +RBN C1 RU1 C6 37.798 0.583 +RBN C2 RU1 CL1 144.536 16.25 +RBN C2 RU1 CL2 127.307 16.257 +RBN C2 RU1 C3 37.818 0.556 +RBN C2 RU1 C4 68.199 0.696 +RBN C2 RU1 C5 80.596 0.794 +RBN C2 RU1 C6 68.367 0.653 +RBN CL1 RU1 CL2 87.441 1.276 +RBN CL1 RU1 C3 156.976 8.324 +RBN CL1 RU1 C4 128.034 16.149 +RBN CL1 RU1 C5 98.574 10.002 +RBN CL1 RU1 C6 90.887 3.704 +RBN CL2 RU1 C3 97.964 10.011 +RBN CL2 RU1 C4 91.337 4.152 +RBN CL2 RU1 C5 110.899 13.286 +RBN CL2 RU1 C6 145.416 16.139 +RBN C3 RU1 C4 37.89 0.593 +RBN C3 RU1 C5 68.231 0.709 +RBN C3 RU1 C6 81.026 0.779 +RBN C4 RU1 C5 37.624 0.493 +RBN C4 RU1 C6 68.267 0.62 +RBN C5 RU1 C6 37.838 0.551 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RBN const_sp2_sp2_1 C6 C1 C2 C3 0.000 0.0 1 +RBN const_sp2_sp2_4 H1 C1 C2 H2 0.000 0.0 1 +RBN const_21 C2 C1 C6 C5 0.000 0.0 1 +RBN const_24 H1 C1 C6 H6 0.000 0.0 1 +RBN const_sp2_sp2_5 C1 C2 C3 C4 0.000 0.0 1 +RBN const_sp2_sp2_8 H2 C2 C3 H3 0.000 0.0 1 +RBN const_sp2_sp2_9 C2 C3 C4 C5 0.000 0.0 1 +RBN const_12 H3 C3 C4 H4 0.000 0.0 1 +RBN const_13 C3 C4 C5 C6 0.000 0.0 1 +RBN const_16 H4 C4 C5 H5 0.000 0.0 1 +RBN const_17 C4 C5 C6 C1 0.000 0.0 1 +RBN const_20 H5 C5 C6 H6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RBN plan-1 C1 0.020 +RBN plan-1 C2 0.020 +RBN plan-1 C3 0.020 +RBN plan-1 C4 0.020 +RBN plan-1 C5 0.020 +RBN plan-1 C6 0.020 +RBN plan-1 H1 0.020 +RBN plan-1 H2 0.020 +RBN plan-1 H3 0.020 +RBN plan-1 H4 0.020 +RBN plan-1 H5 0.020 +RBN plan-1 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RBN ring-1 C1 YES +RBN ring-1 C2 YES +RBN ring-1 C3 YES +RBN ring-1 C4 YES +RBN ring-1 C5 YES +RBN ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RBN acedrg 289 "dictionary generator" +RBN acedrg_database 12 "data source" +RBN rdkit 2019.09.1 "Chemoinformatics tool" +RBN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RBN servalcat 0.4.62 'optimization tool' diff --git a/r/RBU.cif b/r/RBU.cif index 92660f4358..a742646793 100644 --- a/r/RBU.cif +++ b/r/RBU.cif @@ -7,68 +7,70 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RBU RBU '. ' NON-POLYMER 50 30 . +RBU RBU "RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE" NON-POLYMER 49 29 . data_comp_RBU + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RBU H23 H H 0.000 0.000 0.003 -0.002 -RBU C23 C CR15 0.000 -0.174 -0.963 0.457 -RBU C22 C CR15 0.000 0.749 -1.926 0.649 -RBU H22 H H 0.000 1.795 -1.881 0.374 -RBU N6 N NR15 0.000 0.109 -2.972 1.257 -RBU HN6 H H 0.000 0.539 -3.874 1.546 -RBU N5 N NR5 0.000 -1.345 -1.410 0.936 -RBU C21 C CR15 0.000 -1.184 -2.614 1.410 -RBU H21 H H 0.000 -1.959 -3.226 1.854 -RBU RU RU RU 0.000 -3.006 -0.429 0.917 -RBU N1 N NR6 0.000 -4.085 -0.962 2.425 -RBU C5 C CR6 0.000 -3.925 -0.342 3.587 -RBU C6 C CR6 0.000 -2.927 0.750 3.706 -RBU C7 C CR16 0.000 -3.123 1.765 4.640 -RBU H7 H H 0.000 -3.998 1.763 5.279 -RBU C8 C CR16 0.000 -2.184 2.777 4.741 -RBU H8 H H 0.000 -2.308 3.579 5.458 -RBU C9 C CR16 0.000 -1.078 2.740 3.903 -RBU H9 H H 0.000 -0.326 3.517 3.956 -RBU C10 C CR16 0.000 -0.947 1.701 2.998 -RBU H10 H H 0.000 -0.088 1.671 2.340 -RBU N2 N NRD6 0.000 -1.854 0.749 2.927 -RBU C4 C CR16 0.000 -4.693 -0.700 4.693 -RBU H4 H H 0.000 -4.567 -0.187 5.638 -RBU C3 C CR16 0.000 -5.620 -1.720 4.566 -RBU H3 H H 0.000 -6.228 -2.024 5.409 -RBU C2 C CR16 0.000 -5.752 -2.346 3.334 -RBU H2 H H 0.000 -6.468 -3.148 3.202 -RBU C1 C CR16 0.000 -4.959 -1.936 2.277 -RBU H1 H H 0.000 -5.059 -2.423 1.315 -RBU N3 N NR6 0.000 -3.957 -0.805 -0.720 -RBU C15 C CR6 0.000 -3.961 0.101 -1.690 -RBU C14 C CR16 0.000 -4.633 -0.145 -2.884 -RBU H14 H H 0.000 -4.628 0.592 -3.678 -RBU C13 C CR16 0.000 -5.308 -1.343 -3.044 -RBU H13 H H 0.000 -5.842 -1.559 -3.960 -RBU C12 C CR16 0.000 -5.284 -2.260 -2.002 -RBU H12 H H 0.000 -5.801 -3.206 -2.095 -RBU C11 C CR16 0.000 -4.592 -1.952 -0.845 -RBU H11 H H 0.000 -4.572 -2.665 -0.030 -RBU C16 C CR6 0.000 -3.232 1.380 -1.503 -RBU C17 C CR16 0.000 -3.624 2.508 -2.221 -RBU H17 H H 0.000 -4.456 2.458 -2.913 -RBU C18 C CR16 0.000 -2.935 3.694 -2.036 -RBU H18 H H 0.000 -3.216 4.588 -2.580 -RBU C19 C CR16 0.000 -1.877 3.713 -1.140 -RBU H19 H H 0.000 -1.318 4.626 -0.972 -RBU C20 C CR16 0.000 -1.542 2.556 -0.461 -RBU H20 H H 0.000 -0.713 2.566 0.236 -RBU N4 N NRD6 0.000 -2.217 1.441 -0.652 +RBU RU RU RU RU 0.00 11.149 12.612 24.881 +RBU C1 C1 C CR16 0 9.616 14.050 26.321 +RBU C2 C2 C CR16 0 8.449 14.023 27.047 +RBU C3 C3 C CR16 0 7.290 13.667 26.405 +RBU C4 C4 C CR16 0 7.334 13.344 25.066 +RBU C5 C5 C CR6 0 8.548 13.387 24.398 +RBU N1 N1 N NRD6 0 9.696 13.722 25.020 +RBU N2 N2 N NRD6 0 9.208 11.878 22.637 +RBU N3 N3 N NRD6 0 12.319 13.742 24.112 +RBU N4 N4 N NRD6 0 12.652 12.834 26.849 +RBU N5 N5 N NRD5 0 10.310 11.158 25.492 +RBU N6 N6 N NR15 0 9.435 9.231 26.015 +RBU C6 C6 C CR6 0 8.643 13.056 22.954 +RBU C7 C7 C CR16 0 8.176 13.931 21.985 +RBU C8 C8 C CR16 0 8.287 13.584 20.656 +RBU C9 C9 C CR16 0 8.861 12.383 20.322 +RBU C10 C10 C CR16 0 9.305 11.567 21.336 +RBU C11 C11 C CR16 0 11.844 14.427 23.059 +RBU C12 C12 C CR16 0 11.940 15.792 22.931 +RBU C13 C13 C CR16 0 12.584 16.496 23.917 +RBU C14 C14 C CR16 0 13.101 15.819 25.002 +RBU C15 C15 C CR6 0 12.963 14.438 25.070 +RBU C16 C16 C CR6 0 13.508 13.654 26.214 +RBU C17 C17 C CR16 0 14.841 13.752 26.593 +RBU C18 C18 C CR16 0 15.295 13.003 27.659 +RBU C19 C19 C CR16 0 14.423 12.171 28.315 +RBU C20 C20 C CR16 0 13.120 12.119 27.881 +RBU C21 C21 C CR15 0 9.379 10.546 26.203 +RBU C22 C22 C CR15 0 10.449 8.997 25.146 +RBU C23 C23 C CR15 0 10.978 10.172 24.834 +RBU H1 H1 H H 0 10.411 14.291 26.764 +RBU H2 H2 H H 0 8.445 14.248 27.962 +RBU H3 H3 H H 0 6.472 13.643 26.874 +RBU H4 H4 H H 0 6.547 13.098 24.606 +RBU HN6 HN6 H H 0 8.917 8.630 26.381 +RBU H7 H7 H H 0 7.784 14.753 22.235 +RBU H8 H8 H H 0 7.973 14.167 19.984 +RBU H9 H9 H H 0 8.949 12.123 19.420 +RBU H10 H10 H H 0 9.700 10.740 21.108 +RBU H11 H11 H H 0 11.392 13.943 22.386 +RBU H12 H12 H H 0 11.576 16.233 22.181 +RBU H13 H13 H H 0 12.672 17.433 23.855 +RBU H14 H14 H H 0 13.550 16.288 25.687 +RBU H17 H17 H H 0 15.427 14.331 26.132 +RBU H18 H18 H H 0 16.196 13.061 27.932 +RBU H19 H19 H H 0 14.709 11.647 29.045 +RBU H20 H20 H H 0 12.518 11.547 28.331 +RBU H21 H21 H H 0 8.762 10.974 26.762 +RBU H22 H22 H H 0 10.721 8.162 24.830 +RBU H23 H23 H H 0 11.697 10.307 24.249 loop_ _chem_comp_tree.comp_id @@ -77,124 +79,179 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RBU H23 n/a C23 START -RBU C23 H23 N5 . -RBU C22 C23 N6 . -RBU H22 C22 . . -RBU N6 C22 HN6 . -RBU HN6 N6 . . -RBU N5 C23 RU . -RBU C21 N5 H21 . -RBU H21 C21 . . -RBU RU N5 N3 . -RBU N1 RU C1 . -RBU C5 N1 C4 . -RBU C6 C5 C7 . -RBU C7 C6 C8 . -RBU H7 C7 . . -RBU C8 C7 C9 . -RBU H8 C8 . . -RBU C9 C8 C10 . -RBU H9 C9 . . -RBU C10 C9 N2 . -RBU H10 C10 . . -RBU N2 C10 . . -RBU C4 C5 C3 . -RBU H4 C4 . . -RBU C3 C4 C2 . -RBU H3 C3 . . -RBU C2 C3 H2 . -RBU H2 C2 . . -RBU C1 N1 H1 . -RBU H1 C1 . . -RBU N3 RU C15 . -RBU C15 N3 C16 . +RBU C23 H23 N5 . +RBU C22 C23 N6 . +RBU H22 C22 . . +RBU N6 C22 HN6 . +RBU HN6 N6 . . +RBU N5 C23 RU . +RBU C21 N5 H21 . +RBU H21 C21 . . +RBU RU N5 N3 . +RBU N1 RU C1 . +RBU C5 N1 C4 . +RBU C6 C5 C7 . +RBU C7 C6 C8 . +RBU H7 C7 . . +RBU C8 C7 C9 . +RBU H8 C8 . . +RBU C9 C8 C10 . +RBU H9 C9 . . +RBU C10 C9 N2 . +RBU H10 C10 . . +RBU N2 C10 . . +RBU C4 C5 C3 . +RBU H4 C4 . . +RBU C3 C4 C2 . +RBU H3 C3 . . +RBU C2 C3 H2 . +RBU H2 C2 . . +RBU C1 N1 H1 . +RBU H1 C1 . . +RBU N3 RU C15 . +RBU C15 N3 C16 . RBU C14 C15 C13 . -RBU H14 C14 . . +RBU H14 C14 . . RBU C13 C14 C12 . -RBU H13 C13 . . +RBU H13 C13 . . RBU C12 C13 C11 . -RBU H12 C12 . . +RBU H12 C12 . . RBU C11 C12 H11 . -RBU H11 C11 . . +RBU H11 C11 . . RBU C16 C15 C17 . RBU C17 C16 C18 . -RBU H17 C17 . . +RBU H17 C17 . . RBU C18 C17 C19 . -RBU H18 C18 . . +RBU H18 C18 . . RBU C19 C18 C20 . -RBU H19 C19 . . -RBU C20 C19 N4 . -RBU H20 C20 . . -RBU N4 C20 . END -RBU C1 C2 . ADD -RBU N2 C6 . ADD -RBU N3 C11 . ADD -RBU N4 C16 . ADD -RBU N6 C21 . ADD +RBU H19 C19 . . +RBU C20 C19 N4 . +RBU H20 C20 . . +RBU N4 C20 . END +RBU C1 C2 . ADD +RBU N2 C6 . ADD +RBU N3 C11 . ADD +RBU N4 C16 . ADD +RBU N6 C21 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RBU C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RBU C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RBU C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RBU C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RBU C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RBU N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RBU N2 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RBU N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RBU N4 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RBU N5 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +RBU N6 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +RBU C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RBU C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RBU C8 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RBU C9 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RBU C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RBU C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RBU C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RBU C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RBU C14 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RBU C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RBU C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RBU C17 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RBU C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RBU C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RBU C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RBU C21 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +RBU C22 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +RBU C23 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +RBU H1 H(C[6a]C[6a]N[6a]) +RBU H2 H(C[6a]C[6a]2) +RBU H3 H(C[6a]C[6a]2) +RBU H4 H(C[6a]C[6a]2) +RBU HN6 H(N[5a]C[5a]2) +RBU H7 H(C[6a]C[6a]2) +RBU H8 H(C[6a]C[6a]2) +RBU H9 H(C[6a]C[6a]2) +RBU H10 H(C[6a]C[6a]N[6a]) +RBU H11 H(C[6a]C[6a]N[6a]) +RBU H12 H(C[6a]C[6a]2) +RBU H13 H(C[6a]C[6a]2) +RBU H14 H(C[6a]C[6a]2) +RBU H17 H(C[6a]C[6a]2) +RBU H18 H(C[6a]C[6a]2) +RBU H19 H(C[6a]C[6a]2) +RBU H20 H(C[6a]C[6a]N[6a]) +RBU H21 H(C[5a]N[5a]2) +RBU H22 H(C[5a]C[5a]N[5a]) +RBU H23 H(C[5a]C[5a]N[5a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RBU C1 C2 double 1.390 0.020 1.390 0.020 -RBU C1 N1 single 1.337 0.020 1.337 0.020 -RBU H1 C1 single 1.082 0.013 0.975 0.010 -RBU C2 C3 single 1.390 0.020 1.390 0.020 -RBU H2 C2 single 1.082 0.013 0.975 0.010 -RBU C3 C4 double 1.390 0.020 1.390 0.020 -RBU H3 C3 single 1.082 0.013 0.975 0.010 -RBU C4 C5 single 1.390 0.020 1.390 0.020 -RBU H4 C4 single 1.082 0.013 0.975 0.010 -RBU C5 N1 double 1.337 0.020 1.337 0.020 -RBU C6 C5 single 1.487 0.020 1.487 0.020 -RBU N1 RU single 1.930 0.020 1.930 0.020 -RBU N3 RU single 1.930 0.020 1.930 0.020 -RBU RU N5 single 1.930 0.020 1.930 0.020 -RBU N2 C6 double 1.350 0.020 1.350 0.020 -RBU N2 C10 single 1.337 0.020 1.337 0.020 -RBU N3 C11 single 1.337 0.020 1.337 0.020 -RBU C15 N3 double 1.337 0.020 1.337 0.020 -RBU N4 C16 double 1.350 0.020 1.350 0.020 -RBU N4 C20 single 1.337 0.020 1.337 0.020 -RBU C21 N5 double 1.337 0.020 1.337 0.020 -RBU N5 C23 single 1.337 0.020 1.337 0.020 -RBU N6 C21 single 1.350 0.020 1.350 0.020 -RBU N6 C22 single 1.350 0.020 1.350 0.020 -RBU HN6 N6 single 1.016 0.010 0.899 0.007 -RBU C7 C6 single 1.390 0.020 1.390 0.020 -RBU C8 C7 double 1.390 0.020 1.390 0.020 -RBU H7 C7 single 1.082 0.013 0.975 0.010 -RBU C9 C8 single 1.390 0.020 1.390 0.020 -RBU H8 C8 single 1.082 0.013 0.975 0.010 -RBU C10 C9 double 1.390 0.020 1.390 0.020 -RBU H9 C9 single 1.082 0.013 0.975 0.010 -RBU H10 C10 single 1.082 0.013 0.975 0.010 -RBU C11 C12 double 1.390 0.020 1.390 0.020 -RBU H11 C11 single 1.082 0.013 0.975 0.010 -RBU C12 C13 single 1.390 0.020 1.390 0.020 -RBU H12 C12 single 1.082 0.013 0.975 0.010 -RBU C13 C14 double 1.390 0.020 1.390 0.020 -RBU H13 C13 single 1.082 0.013 0.975 0.010 -RBU C14 C15 single 1.390 0.020 1.390 0.020 -RBU H14 C14 single 1.082 0.013 0.975 0.010 -RBU C16 C15 single 1.487 0.020 1.487 0.020 -RBU C17 C16 single 1.390 0.020 1.390 0.020 -RBU C18 C17 double 1.390 0.020 1.390 0.020 -RBU H17 C17 single 1.082 0.013 0.975 0.010 -RBU C19 C18 single 1.390 0.020 1.390 0.020 -RBU H18 C18 single 1.082 0.013 0.975 0.010 -RBU C20 C19 double 1.390 0.020 1.390 0.020 -RBU H19 C19 single 1.082 0.013 0.975 0.010 -RBU H20 C20 single 1.082 0.013 0.975 0.010 -RBU H21 C21 single 1.082 0.013 0.975 0.010 -RBU C22 C23 double 1.380 0.020 1.380 0.020 -RBU H22 C22 single 1.082 0.013 0.975 0.010 -RBU C23 H23 single 1.082 0.013 0.975 0.010 +RBU RU N1 SING n 1.74 0.04 1.74 0.04 +RBU RU N3 SING n 1.74 0.04 1.74 0.04 +RBU RU N5 SING n 1.74 0.04 1.74 0.04 +RBU C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +RBU C1 N1 SINGLE y 1.341 0.0174 1.341 0.0174 +RBU C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 +RBU C3 C4 DOUBLE y 1.379 0.0146 1.379 0.0146 +RBU C4 C5 SINGLE y 1.384 0.0155 1.384 0.0155 +RBU C5 N1 DOUBLE y 1.344 0.0153 1.344 0.0153 +RBU C5 C6 SINGLE n 1.483 0.0121 1.483 0.0121 +RBU N2 C6 DOUBLE y 1.344 0.0153 1.344 0.0153 +RBU N2 C10 SINGLE y 1.341 0.0174 1.341 0.0174 +RBU N3 C11 DOUBLE y 1.341 0.0174 1.341 0.0174 +RBU N3 C15 SINGLE y 1.344 0.0153 1.344 0.0153 +RBU N4 C16 DOUBLE y 1.344 0.0153 1.344 0.0153 +RBU N4 C20 SINGLE y 1.341 0.0174 1.341 0.0174 +RBU N5 C21 DOUBLE y 1.321 0.0200 1.321 0.0200 +RBU N5 C23 SINGLE y 1.358 0.0200 1.358 0.0200 +RBU N6 C21 SINGLE y 1.330 0.0200 1.330 0.0200 +RBU N6 C22 SINGLE y 1.356 0.0200 1.356 0.0200 +RBU C6 C7 SINGLE y 1.384 0.0155 1.384 0.0155 +RBU C7 C8 DOUBLE y 1.379 0.0146 1.379 0.0146 +RBU C8 C9 SINGLE y 1.373 0.0140 1.373 0.0140 +RBU C9 C10 DOUBLE y 1.376 0.0147 1.376 0.0147 +RBU C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +RBU C12 C13 DOUBLE y 1.373 0.0140 1.373 0.0140 +RBU C13 C14 SINGLE y 1.379 0.0146 1.379 0.0146 +RBU C14 C15 DOUBLE y 1.384 0.0155 1.384 0.0155 +RBU C15 C16 SINGLE n 1.483 0.0121 1.483 0.0121 +RBU C16 C17 SINGLE y 1.384 0.0155 1.384 0.0155 +RBU C17 C18 DOUBLE y 1.379 0.0146 1.379 0.0146 +RBU C18 C19 SINGLE y 1.373 0.0140 1.373 0.0140 +RBU C19 C20 DOUBLE y 1.376 0.0147 1.376 0.0147 +RBU C22 C23 DOUBLE y 1.325 0.0200 1.325 0.0200 +RBU C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +RBU C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +RBU C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU N6 HN6 SINGLE n 1.013 0.0120 0.874 0.0200 +RBU C7 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C8 H8 SINGLE n 1.085 0.0150 0.943 0.0195 +RBU C9 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +RBU C10 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +RBU C13 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +RBU C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C18 H18 SINGLE n 1.085 0.0150 0.943 0.0195 +RBU C19 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +RBU C20 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +RBU C21 H21 SINGLE n 1.085 0.0150 0.936 0.0100 +RBU C22 H22 SINGLE n 1.085 0.0150 0.933 0.0197 +RBU C23 H23 SINGLE n 1.085 0.0150 0.937 0.0104 loop_ _chem_comp_angle.comp_id @@ -203,92 +260,86 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RBU H23 C23 C22 126.000 3.000 -RBU H23 C23 N5 126.000 3.000 -RBU C22 C23 N5 108.000 3.000 -RBU C23 C22 H22 126.000 3.000 -RBU C23 C22 N6 108.000 3.000 -RBU H22 C22 N6 126.000 3.000 -RBU C22 N6 HN6 126.000 3.000 -RBU C22 N6 C21 108.000 3.000 -RBU HN6 N6 C21 126.000 3.000 -RBU C23 N5 C21 108.000 3.000 -RBU C23 N5 RU 108.000 3.000 -RBU C21 N5 RU 108.000 3.000 -RBU N5 C21 H21 126.000 3.000 -RBU N5 C21 N6 108.000 3.000 -RBU H21 C21 N6 126.000 3.000 -RBU N5 RU N1 109.480 3.000 -RBU N5 RU N3 109.463 3.000 -RBU N1 RU N3 109.464 3.000 -RBU RU N1 C5 120.000 3.000 -RBU RU N1 C1 120.000 3.000 -RBU C5 N1 C1 120.000 3.000 -RBU N1 C5 C6 120.000 3.000 -RBU N1 C5 C4 120.000 3.000 -RBU C6 C5 C4 120.000 3.000 -RBU C5 C6 C7 120.000 3.000 -RBU C5 C6 N2 120.000 3.000 -RBU C7 C6 N2 120.000 3.000 -RBU C6 C7 H7 120.000 3.000 -RBU C6 C7 C8 120.000 3.000 -RBU H7 C7 C8 120.000 3.000 -RBU C7 C8 H8 120.000 3.000 -RBU C7 C8 C9 120.000 3.000 -RBU H8 C8 C9 120.000 3.000 -RBU C8 C9 H9 120.000 3.000 -RBU C8 C9 C10 120.000 3.000 -RBU H9 C9 C10 120.000 3.000 -RBU C9 C10 H10 120.000 3.000 -RBU C9 C10 N2 120.000 3.000 -RBU H10 C10 N2 120.000 3.000 -RBU C10 N2 C6 120.000 3.000 -RBU C5 C4 H4 120.000 3.000 -RBU C5 C4 C3 120.000 3.000 -RBU H4 C4 C3 120.000 3.000 -RBU C4 C3 H3 120.000 3.000 -RBU C4 C3 C2 120.000 3.000 -RBU H3 C3 C2 120.000 3.000 -RBU C3 C2 H2 120.000 3.000 -RBU C3 C2 C1 120.000 3.000 -RBU H2 C2 C1 120.000 3.000 -RBU N1 C1 H1 120.000 3.000 -RBU N1 C1 C2 120.000 3.000 -RBU H1 C1 C2 120.000 3.000 -RBU RU N3 C15 120.000 3.000 -RBU RU N3 C11 120.000 3.000 -RBU C15 N3 C11 120.000 3.000 -RBU N3 C15 C14 120.000 3.000 -RBU N3 C15 C16 120.000 3.000 -RBU C14 C15 C16 120.000 3.000 -RBU C15 C14 H14 120.000 3.000 -RBU C15 C14 C13 120.000 3.000 -RBU H14 C14 C13 120.000 3.000 -RBU C14 C13 H13 120.000 3.000 -RBU C14 C13 C12 120.000 3.000 -RBU H13 C13 C12 120.000 3.000 -RBU C13 C12 H12 120.000 3.000 -RBU C13 C12 C11 120.000 3.000 -RBU H12 C12 C11 120.000 3.000 -RBU C12 C11 H11 120.000 3.000 -RBU C12 C11 N3 120.000 3.000 -RBU H11 C11 N3 120.000 3.000 -RBU C15 C16 C17 120.000 3.000 -RBU C15 C16 N4 120.000 3.000 -RBU C17 C16 N4 120.000 3.000 -RBU C16 C17 H17 120.000 3.000 -RBU C16 C17 C18 120.000 3.000 -RBU H17 C17 C18 120.000 3.000 -RBU C17 C18 H18 120.000 3.000 -RBU C17 C18 C19 120.000 3.000 -RBU H18 C18 C19 120.000 3.000 -RBU C18 C19 H19 120.000 3.000 -RBU C18 C19 C20 120.000 3.000 -RBU H19 C19 C20 120.000 3.000 -RBU C19 C20 H20 120.000 3.000 -RBU C19 C20 N4 120.000 3.000 -RBU H20 C20 N4 120.000 3.000 -RBU C20 N4 C16 120.000 3.000 +RBU C2 C1 N1 123.665 1.50 +RBU C2 C1 H1 118.470 1.50 +RBU N1 C1 H1 117.868 1.86 +RBU C1 C2 C3 118.494 1.50 +RBU C1 C2 H2 120.683 1.50 +RBU C3 C2 H2 120.818 1.50 +RBU C2 C3 C4 119.277 1.50 +RBU C2 C3 H3 120.455 1.50 +RBU C4 C3 H3 120.268 1.50 +RBU C3 C4 C5 119.060 1.50 +RBU C3 C4 H4 120.573 1.50 +RBU C5 C4 H4 120.367 1.50 +RBU C4 C5 N1 122.085 1.50 +RBU C4 C5 C6 121.334 1.50 +RBU N1 C5 C6 116.581 1.50 +RBU C1 N1 C5 117.421 1.50 +RBU C6 N2 C10 117.421 1.50 +RBU C11 N3 C15 117.421 1.50 +RBU C16 N4 C20 117.421 1.50 +RBU C21 N5 C23 106.078 3.00 +RBU C21 N6 C22 107.101 3.00 +RBU C21 N6 HN6 126.542 3.00 +RBU C22 N6 HN6 126.357 3.00 +RBU C5 C6 N2 116.581 1.50 +RBU C5 C6 C7 121.334 1.50 +RBU N2 C6 C7 122.085 1.50 +RBU C6 C7 C8 119.060 1.50 +RBU C6 C7 H7 120.367 1.50 +RBU C8 C7 H7 120.573 1.50 +RBU C7 C8 C9 119.277 1.50 +RBU C7 C8 H8 120.268 1.50 +RBU C9 C8 H8 120.455 1.50 +RBU C8 C9 C10 118.494 1.50 +RBU C8 C9 H9 120.818 1.50 +RBU C10 C9 H9 120.683 1.50 +RBU N2 C10 C9 123.665 1.50 +RBU N2 C10 H10 117.868 1.86 +RBU C9 C10 H10 118.470 1.50 +RBU N3 C11 C12 123.665 1.50 +RBU N3 C11 H11 117.868 1.86 +RBU C12 C11 H11 118.470 1.50 +RBU C11 C12 C13 118.494 1.50 +RBU C11 C12 H12 120.683 1.50 +RBU C13 C12 H12 120.818 1.50 +RBU C12 C13 C14 119.277 1.50 +RBU C12 C13 H13 120.455 1.50 +RBU C14 C13 H13 120.268 1.50 +RBU C13 C14 C15 119.060 1.50 +RBU C13 C14 H14 120.573 1.50 +RBU C15 C14 H14 120.367 1.50 +RBU N3 C15 C14 122.085 1.50 +RBU N3 C15 C16 116.581 1.50 +RBU C14 C15 C16 121.334 1.50 +RBU N4 C16 C15 116.581 1.50 +RBU N4 C16 C17 122.085 1.50 +RBU C15 C16 C17 121.334 1.50 +RBU C16 C17 C18 119.060 1.50 +RBU C16 C17 H17 120.367 1.50 +RBU C18 C17 H17 120.573 1.50 +RBU C17 C18 C19 119.277 1.50 +RBU C17 C18 H18 120.268 1.50 +RBU C19 C18 H18 120.455 1.50 +RBU C18 C19 C20 118.494 1.50 +RBU C18 C19 H19 120.818 1.50 +RBU C20 C19 H19 120.683 1.50 +RBU N4 C20 C19 123.665 1.50 +RBU N4 C20 H20 117.868 1.86 +RBU C19 C20 H20 118.470 1.50 +RBU N5 C21 N6 110.346 3.00 +RBU N5 C21 H21 125.176 3.00 +RBU N6 C21 H21 124.478 2.88 +RBU N6 C22 C23 107.250 3.00 +RBU N6 C22 H22 126.153 1.66 +RBU C23 C22 H22 126.597 3.00 +RBU N5 C23 C22 109.226 3.00 +RBU N5 C23 H23 125.163 2.79 +RBU C22 C23 H23 125.612 1.50 +RBU N1 RU N3 90.0 5.0 +RBU N1 RU N5 90.0 5.0 +RBU N3 RU N5 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -300,109 +351,166 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RBU CONST_1 H23 C23 C22 N6 180.000 0.000 0 -RBU CONST_2 C23 C22 N6 C21 0.000 0.000 0 -RBU CONST_3 C22 N6 C21 N5 0.000 0.000 0 -RBU CONST_4 H23 C23 N5 RU 0.000 0.000 0 -RBU CONST_5 C23 N5 C21 N6 0.000 0.000 0 -RBU var_1 C23 N5 RU N3 89.995 20.000 1 -RBU var_2 N5 RU N1 C1 -92.342 20.000 1 -RBU CONST_6 RU N1 C5 C4 180.000 0.000 0 -RBU CONST_7 N1 C5 C6 C7 180.000 0.000 0 -RBU CONST_8 C5 C6 C7 C8 180.000 0.000 0 -RBU CONST_9 C6 C7 C8 C9 0.000 0.000 0 -RBU CONST_10 C7 C8 C9 C10 0.000 0.000 0 -RBU CONST_11 C8 C9 C10 N2 0.000 0.000 0 -RBU CONST_12 C9 C10 N2 C6 0.000 0.000 0 -RBU CONST_13 C10 N2 C6 C5 180.000 0.000 0 -RBU CONST_14 N1 C5 C4 C3 0.000 0.000 0 -RBU CONST_15 C5 C4 C3 C2 0.000 0.000 0 -RBU CONST_16 C4 C3 C2 C1 0.000 0.000 0 -RBU CONST_17 RU N1 C1 C2 180.000 0.000 0 -RBU CONST_18 N1 C1 C2 C3 0.000 0.000 0 -RBU var_3 N5 RU N3 C15 -103.623 20.000 1 -RBU CONST_19 RU N3 C11 C12 180.000 0.000 0 -RBU CONST_20 RU N3 C15 C16 0.000 0.000 0 -RBU CONST_21 N3 C15 C14 C13 0.000 0.000 0 -RBU CONST_22 C15 C14 C13 C12 0.000 0.000 0 -RBU CONST_23 C14 C13 C12 C11 0.000 0.000 0 -RBU CONST_24 C13 C12 C11 N3 0.000 0.000 0 -RBU CONST_25 N3 C15 C16 C17 180.000 0.000 0 -RBU CONST_26 C15 C16 C17 C18 180.000 0.000 0 -RBU CONST_27 C16 C17 C18 C19 0.000 0.000 0 -RBU CONST_28 C17 C18 C19 C20 0.000 0.000 0 -RBU CONST_29 C18 C19 C20 N4 0.000 0.000 0 -RBU CONST_30 C19 C20 N4 C16 0.000 0.000 0 -RBU CONST_31 C20 N4 C16 C15 180.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RBU chir_01 RU N5 N1 N3 both +RBU const_55 N1 C1 C2 C3 0.000 0.0 1 +RBU const_58 H1 C1 C2 H2 0.000 0.0 1 +RBU const_87 C2 C1 N1 C5 0.000 0.0 1 +RBU const_75 N5 C21 N6 C22 0.000 0.0 1 +RBU const_78 H21 C21 N6 HN6 0.000 0.0 1 +RBU const_79 C23 C22 N6 C21 0.000 0.0 1 +RBU const_82 H22 C22 N6 HN6 0.000 0.0 1 +RBU const_sp2_sp2_3 N2 C6 C7 C8 0.000 0.0 1 +RBU const_sp2_sp2_6 C5 C6 C7 H7 0.000 0.0 1 +RBU const_sp2_sp2_7 C6 C7 C8 C9 0.000 0.0 1 +RBU const_10 H7 C7 C8 H8 0.000 0.0 1 +RBU const_11 C7 C8 C9 C10 0.000 0.0 1 +RBU const_14 H8 C8 C9 H9 0.000 0.0 1 +RBU const_15 N2 C10 C9 C8 0.000 0.0 1 +RBU const_18 H10 C10 C9 H9 0.000 0.0 1 +RBU const_21 N3 C11 C12 C13 0.000 0.0 1 +RBU const_24 H11 C11 C12 H12 0.000 0.0 1 +RBU const_25 C11 C12 C13 C14 0.000 0.0 1 +RBU const_28 H12 C12 C13 H13 0.000 0.0 1 +RBU const_29 C12 C13 C14 C15 0.000 0.0 1 +RBU const_32 H13 C13 C14 H14 0.000 0.0 1 +RBU const_33 C13 C14 C15 N3 0.000 0.0 1 +RBU const_36 H14 C14 C15 C16 0.000 0.0 1 +RBU const_59 C1 C2 C3 C4 0.000 0.0 1 +RBU const_62 H2 C2 C3 H3 0.000 0.0 1 +RBU sp2_sp2_101 C14 C15 C16 C17 180.000 5.0 2 +RBU sp2_sp2_104 N3 C15 C16 N4 180.000 5.0 2 +RBU const_39 N4 C16 C17 C18 0.000 0.0 1 +RBU const_42 C15 C16 C17 H17 0.000 0.0 1 +RBU const_43 C16 C17 C18 C19 0.000 0.0 1 +RBU const_46 H17 C17 C18 H18 0.000 0.0 1 +RBU const_47 C17 C18 C19 C20 0.000 0.0 1 +RBU const_50 H18 C18 C19 H19 0.000 0.0 1 +RBU const_51 C18 C19 C20 N4 0.000 0.0 1 +RBU const_54 H19 C19 C20 H20 0.000 0.0 1 +RBU const_83 N6 C22 C23 N5 0.000 0.0 1 +RBU const_86 H22 C22 C23 H23 0.000 0.0 1 +RBU const_63 C2 C3 C4 C5 0.000 0.0 1 +RBU const_66 H3 C3 C4 H4 0.000 0.0 1 +RBU const_67 C3 C4 C5 N1 0.000 0.0 1 +RBU const_70 H4 C4 C5 C6 0.000 0.0 1 +RBU sp2_sp2_89 C4 C5 C6 C7 180.000 5.0 2 +RBU sp2_sp2_92 N1 C5 C6 N2 180.000 5.0 2 +RBU const_71 C4 C5 N1 C1 0.000 0.0 1 +RBU const_sp2_sp2_1 C7 C6 N2 C10 0.000 0.0 1 +RBU const_93 C9 C10 N2 C6 0.000 0.0 1 +RBU const_19 C12 C11 N3 C15 0.000 0.0 1 +RBU const_95 C14 C15 N3 C11 0.000 0.0 1 +RBU const_37 C17 C16 N4 C20 0.000 0.0 1 +RBU const_97 C19 C20 N4 C16 0.000 0.0 1 +RBU const_73 N6 C21 N5 C23 0.000 0.0 1 +RBU const_99 C22 C23 N5 C21 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RBU plan-1 C1 0.020 -RBU plan-1 C2 0.020 -RBU plan-1 N1 0.020 -RBU plan-1 H1 0.020 -RBU plan-1 C3 0.020 -RBU plan-1 C4 0.020 -RBU plan-1 C5 0.020 -RBU plan-1 H2 0.020 -RBU plan-1 H3 0.020 -RBU plan-1 H4 0.020 -RBU plan-1 C6 0.020 -RBU plan-1 RU 0.020 -RBU plan-2 N2 0.020 -RBU plan-2 C6 0.020 -RBU plan-2 C10 0.020 -RBU plan-2 C7 0.020 -RBU plan-2 C8 0.020 -RBU plan-2 C9 0.020 -RBU plan-2 C5 0.020 -RBU plan-2 H7 0.020 -RBU plan-2 H8 0.020 -RBU plan-2 H9 0.020 -RBU plan-2 H10 0.020 -RBU plan-3 N3 0.020 -RBU plan-3 RU 0.020 -RBU plan-3 C11 0.020 -RBU plan-3 C15 0.020 -RBU plan-3 C12 0.020 -RBU plan-3 C13 0.020 -RBU plan-3 C14 0.020 -RBU plan-3 H11 0.020 -RBU plan-3 H12 0.020 -RBU plan-3 H13 0.020 -RBU plan-3 H14 0.020 -RBU plan-3 C16 0.020 -RBU plan-4 N4 0.020 -RBU plan-4 C16 0.020 -RBU plan-4 C20 0.020 -RBU plan-4 C17 0.020 -RBU plan-4 C18 0.020 -RBU plan-4 C19 0.020 +RBU plan-1 C1 0.020 +RBU plan-1 C2 0.020 +RBU plan-1 C3 0.020 +RBU plan-1 C4 0.020 +RBU plan-1 C5 0.020 +RBU plan-1 C6 0.020 +RBU plan-1 H1 0.020 +RBU plan-1 H2 0.020 +RBU plan-1 H3 0.020 +RBU plan-1 H4 0.020 +RBU plan-1 N1 0.020 +RBU plan-2 C21 0.020 +RBU plan-2 C22 0.020 +RBU plan-2 C23 0.020 +RBU plan-2 H21 0.020 +RBU plan-2 H22 0.020 +RBU plan-2 H23 0.020 +RBU plan-2 HN6 0.020 +RBU plan-2 N5 0.020 +RBU plan-2 N6 0.020 +RBU plan-3 C10 0.020 +RBU plan-3 C5 0.020 +RBU plan-3 C6 0.020 +RBU plan-3 C7 0.020 +RBU plan-3 C8 0.020 +RBU plan-3 C9 0.020 +RBU plan-3 H10 0.020 +RBU plan-3 H7 0.020 +RBU plan-3 H8 0.020 +RBU plan-3 H9 0.020 +RBU plan-3 N2 0.020 +RBU plan-4 C11 0.020 +RBU plan-4 C12 0.020 +RBU plan-4 C13 0.020 +RBU plan-4 C14 0.020 RBU plan-4 C15 0.020 -RBU plan-4 H17 0.020 -RBU plan-4 H18 0.020 -RBU plan-4 H19 0.020 -RBU plan-4 H20 0.020 -RBU plan-5 N5 0.020 -RBU plan-5 RU 0.020 -RBU plan-5 C21 0.020 -RBU plan-5 C23 0.020 -RBU plan-5 N6 0.020 -RBU plan-5 C22 0.020 -RBU plan-5 HN6 0.020 -RBU plan-5 H21 0.020 -RBU plan-5 H22 0.020 -RBU plan-5 H23 0.020 +RBU plan-4 C16 0.020 +RBU plan-4 H11 0.020 +RBU plan-4 H12 0.020 +RBU plan-4 H13 0.020 +RBU plan-4 H14 0.020 +RBU plan-4 N3 0.020 +RBU plan-5 C15 0.020 +RBU plan-5 C16 0.020 +RBU plan-5 C17 0.020 +RBU plan-5 C18 0.020 +RBU plan-5 C19 0.020 +RBU plan-5 C20 0.020 +RBU plan-5 H17 0.020 +RBU plan-5 H18 0.020 +RBU plan-5 H19 0.020 +RBU plan-5 H20 0.020 +RBU plan-5 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RBU ring-1 C1 YES +RBU ring-1 C2 YES +RBU ring-1 C3 YES +RBU ring-1 C4 YES +RBU ring-1 C5 YES +RBU ring-1 N1 YES +RBU ring-2 N5 YES +RBU ring-2 N6 YES +RBU ring-2 C21 YES +RBU ring-2 C22 YES +RBU ring-2 C23 YES +RBU ring-3 N2 YES +RBU ring-3 C6 YES +RBU ring-3 C7 YES +RBU ring-3 C8 YES +RBU ring-3 C9 YES +RBU ring-3 C10 YES +RBU ring-4 N3 YES +RBU ring-4 C11 YES +RBU ring-4 C12 YES +RBU ring-4 C13 YES +RBU ring-4 C14 YES +RBU ring-4 C15 YES +RBU ring-5 N4 YES +RBU ring-5 C16 YES +RBU ring-5 C17 YES +RBU ring-5 C18 YES +RBU ring-5 C19 YES +RBU ring-5 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RBU acedrg 290 "dictionary generator" +RBU acedrg_database 12 "data source" +RBU rdkit 2019.09.1 "Chemoinformatics tool" +RBU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RBU servalcat 0.4.62 'optimization tool' diff --git a/r/RCZ.cif b/r/RCZ.cif new file mode 100644 index 0000000000..7ff4fadb36 --- /dev/null +++ b/r/RCZ.cif @@ -0,0 +1,737 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RCZ RCZ "Ru(TAP)2(Cl-dppz) complex" NON-POLYMER 72 51 . + +data_comp_RCZ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RCZ RU RU RU RU 0.00 -6.266 -21.618 -11.936 +RCZ N1 N1 N NRD6 0 -4.768 -21.010 -13.132 +RCZ C6 C6 C CR66 0 -5.557 -16.991 -14.253 +RCZ C5 C5 C CR66 0 -6.467 -17.715 -13.365 +RCZ C4 C4 C CR16 0 -7.625 -17.114 -12.855 +RCZ N4 N4 N NRD6 0 -3.534 -17.019 -15.560 +RCZ N3 N3 N NRD6 0 -5.850 -15.734 -14.574 +RCZ C2 C2 C CR16 0 -8.095 -19.153 -11.718 +RCZ CL CL CL CL 0 -2.164 -12.866 -18.144 +RCZ C18 C18 C CR6 0 -3.240 -13.740 -17.087 +RCZ C14 C14 C CR16 0 -2.948 -15.026 -16.754 +RCZ C13 C13 C CR66 0 -3.822 -15.739 -15.894 +RCZ C15 C15 C CR66 0 -4.990 -15.091 -15.396 +RCZ C16 C16 C CR16 0 -5.246 -13.745 -15.777 +RCZ C17 C17 C CR16 0 -4.383 -13.084 -16.608 +RCZ C7 C7 C CR66 0 -4.388 -17.641 -14.751 +RCZ C8 C8 C CR66 0 -4.108 -19.024 -14.370 +RCZ C9 C9 C CR16 0 -2.972 -19.697 -14.838 +RCZ C11 C11 C CR16 0 -2.754 -20.991 -14.453 +RCZ C12 C12 C CR16 0 -3.680 -21.604 -13.599 +RCZ C10 C10 C CR66 0 -4.992 -19.728 -13.507 +RCZ N2 N2 N NRD6 0 -7.012 -19.764 -12.175 +RCZ C3 C3 C CR16 0 -8.444 -17.833 -12.028 +RCZ C1 C1 C CR66 0 -6.195 -19.060 -12.995 +RCZ N5 N5 N NRD6 0 -7.316 -22.271 -13.545 +RCZ C20 C20 C CR16 0 -8.183 -21.761 -14.409 +RCZ C21 C21 C CR16 0 -8.749 -22.525 -15.433 +RCZ N6 N6 N NRD6 0 -8.458 -23.793 -15.602 +RCZ C19 C19 C CR66 0 -6.987 -23.581 -13.684 +RCZ C22 C22 C CR66 0 -7.566 -24.362 -14.731 +RCZ C23 C23 C CR16 0 -7.212 -25.739 -14.867 +RCZ C24 C24 C CR16 0 -6.339 -26.321 -14.025 +RCZ C25 C25 C CR66 0 -5.731 -25.588 -12.962 +RCZ N7 N7 N NRD6 0 -4.845 -26.206 -12.119 +RCZ C27 C27 C CR16 0 -4.315 -25.486 -11.159 +RCZ C28 C28 C CR16 0 -4.627 -24.135 -10.982 +RCZ C26 C26 C CR66 0 -6.051 -24.207 -12.781 +RCZ N8 N8 N NRD6 0 -5.479 -23.498 -11.773 +RCZ N9 N9 N NRD6 0 -5.235 -21.005 -10.292 +RCZ C30 C30 C CR16 0 -4.050 -20.469 -10.033 +RCZ C31 C31 C CR16 0 -3.580 -20.301 -8.728 +RCZ N10 N10 N NRD6 0 -4.282 -20.662 -7.680 +RCZ C32 C32 C CR66 0 -5.513 -21.220 -7.902 +RCZ C29 C29 C CR66 0 -5.995 -21.392 -9.236 +RCZ C33 C33 C CR16 0 -6.322 -21.633 -6.799 +RCZ C34 C34 C CR16 0 -7.535 -22.183 -6.990 +RCZ C35 C35 C CR66 0 -8.063 -22.378 -8.303 +RCZ C36 C36 C CR66 0 -7.295 -21.983 -9.440 +RCZ N12 N12 N NRD6 0 -7.786 -22.162 -10.693 +RCZ N11 N11 N NRD6 0 -9.301 -22.941 -8.469 +RCZ C37 C37 C CR16 0 -9.738 -23.097 -9.696 +RCZ C38 C38 C CR16 0 -8.987 -22.711 -10.809 +RCZ H4 H4 H H 0 -7.843 -16.224 -13.074 +RCZ H2 H2 H H 0 -8.666 -19.638 -11.148 +RCZ H14 H14 H H 0 -2.176 -15.443 -17.087 +RCZ H16 H16 H H 0 -6.012 -13.308 -15.456 +RCZ H17 H17 H H 0 -4.556 -12.197 -16.857 +RCZ H9 H9 H H 0 -2.359 -19.268 -15.411 +RCZ H11 H11 H H 0 -1.997 -21.463 -14.754 +RCZ H12 H12 H H 0 -3.519 -22.494 -13.341 +RCZ H3 H3 H H 0 -9.227 -17.450 -11.673 +RCZ H20 H20 H H 0 -8.426 -20.845 -14.329 +RCZ H21 H21 H H 0 -9.366 -22.113 -16.028 +RCZ H23 H23 H H 0 -7.598 -26.248 -15.560 +RCZ H24 H24 H H 0 -6.124 -27.232 -14.139 +RCZ H27 H27 H H 0 -3.698 -25.898 -10.565 +RCZ H28 H28 H H 0 -4.216 -23.657 -10.270 +RCZ H30 H30 H H 0 -3.503 -20.191 -10.760 +RCZ H31 H31 H H 0 -2.723 -19.912 -8.593 +RCZ H33 H33 H H 0 -6.000 -21.516 -5.921 +RCZ H34 H34 H H 0 -8.047 -22.446 -6.243 +RCZ H37 H37 H H 0 -10.595 -23.486 -9.831 +RCZ H38 H38 H H 0 -9.349 -22.845 -11.679 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RCZ N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RCZ C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RCZ C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RCZ C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RCZ N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RCZ N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RCZ C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RCZ CL Cl(C[6a]C[6a]2) +RCZ C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(Cl){1|C<3>,1|H<1>,1|N<2>} +RCZ C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]Cl)(H){1|H<1>,1|N<2>,2|C<3>} +RCZ C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>} +RCZ C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RCZ C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>,2|C<3>} +RCZ C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Cl)(H){1|C<3>,1|H<1>,1|N<2>} +RCZ C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RCZ C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RCZ C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RCZ C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RCZ C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RCZ C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RCZ N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RCZ C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RCZ C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RCZ N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RCZ C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RCZ C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RCZ C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RCZ C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RCZ C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RCZ C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RCZ N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RCZ C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RCZ N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RCZ N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RCZ C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RCZ C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RCZ C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RCZ C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RCZ C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RCZ C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RCZ C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RCZ N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RCZ N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RCZ C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RCZ H4 H(C[6a]C[6a,6a]C[6a]) +RCZ H2 H(C[6a]C[6a]N[6a]) 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N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +RCZ C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +RCZ N12 C38 DOUBLE y 1.326 0.0100 1.326 0.0100 +RCZ C37 C38 SINGLE y 1.397 0.0157 1.397 0.0157 +RCZ C36 N12 SINGLE y 1.357 0.0106 1.357 0.0106 +RCZ N9 C30 DOUBLE y 1.326 0.0100 1.326 0.0100 +RCZ N9 C29 SINGLE y 1.357 0.0106 1.357 0.0106 +RCZ C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +RCZ N11 C37 DOUBLE y 1.312 0.0100 1.312 0.0100 +RCZ C29 C36 DOUBLE y 1.446 0.0200 1.446 0.0200 +RCZ C35 C36 SINGLE y 1.433 0.0200 1.433 0.0200 +RCZ C32 C29 SINGLE y 1.433 0.0200 1.433 0.0200 +RCZ C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +RCZ C35 N11 SINGLE y 1.370 0.0100 1.370 0.0100 +RCZ C34 C35 DOUBLE y 1.427 0.0100 1.427 0.0100 +RCZ N10 C32 SINGLE y 1.370 0.0100 1.370 0.0100 +RCZ C32 C33 DOUBLE y 1.427 0.0100 1.427 0.0100 +RCZ C33 C34 SINGLE y 1.343 0.0100 1.343 0.0100 +RCZ C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +RCZ C14 H14 SINGLE n 1.085 0.0150 0.939 0.0101 +RCZ C16 H16 SINGLE n 1.085 0.0150 0.938 0.0102 +RCZ C17 H17 SINGLE n 1.085 0.0150 0.938 0.0154 +RCZ C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +RCZ C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RCZ C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RCZ C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +RCZ C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +RCZ C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RCZ C12 N1 C10 117.185 1.50 +RCZ C7 C6 N3 121.811 1.50 +RCZ C7 C6 C5 119.623 1.50 +RCZ N3 C6 C5 118.567 1.50 +RCZ C6 C5 C1 120.424 1.50 +RCZ C6 C5 C4 121.337 1.50 +RCZ C1 C5 C4 118.239 1.50 +RCZ C5 C4 C3 119.240 1.50 +RCZ C5 C4 H4 120.369 1.50 +RCZ C3 C4 H4 120.391 1.50 +RCZ C13 N4 C7 116.796 1.50 +RCZ C15 N3 C6 116.796 1.50 +RCZ N2 C2 C3 124.071 1.50 +RCZ N2 C2 H2 117.760 1.50 +RCZ C3 C2 H2 118.169 1.50 +RCZ CL C18 C17 118.488 1.50 +RCZ CL C18 C14 119.423 1.50 +RCZ C17 C18 C14 122.089 1.50 +RCZ C18 C14 C13 119.757 1.50 +RCZ C18 C14 H14 120.517 1.50 +RCZ C13 C14 H14 119.726 1.50 +RCZ C14 C13 N4 119.171 1.50 +RCZ C14 C13 C15 119.436 1.50 +RCZ N4 C13 C15 121.394 1.50 +RCZ C13 C15 C16 119.057 1.50 +RCZ C13 C15 N3 121.394 1.50 +RCZ C16 C15 N3 119.549 1.50 +RCZ C17 C16 C15 120.273 1.50 +RCZ C17 C16 H16 119.962 1.50 +RCZ C15 C16 H16 119.765 1.53 +RCZ C18 C17 C16 119.389 1.50 +RCZ C18 C17 H17 120.319 1.50 +RCZ C16 C17 H17 120.293 1.50 +RCZ N4 C7 C8 118.567 1.50 +RCZ N4 C7 C6 121.811 1.50 +RCZ C8 C7 C6 119.623 1.50 +RCZ C7 C8 C9 121.337 1.50 +RCZ C7 C8 C10 120.424 1.50 +RCZ C9 C8 C10 118.239 1.50 +RCZ C8 C9 C11 119.240 1.50 +RCZ C8 C9 H9 120.369 1.50 +RCZ C11 C9 H9 120.391 1.50 +RCZ C9 C11 C12 118.678 1.50 +RCZ C9 C11 H11 120.851 1.50 +RCZ C12 C11 H11 120.472 1.50 +RCZ C11 C12 N1 124.071 1.50 +RCZ C11 C12 H12 118.169 1.50 +RCZ N1 C12 H12 117.760 1.50 +RCZ C8 C10 N1 122.586 1.50 +RCZ C8 C10 C1 119.954 1.50 +RCZ N1 C10 C1 117.460 1.50 +RCZ C1 N2 C2 117.185 1.50 +RCZ C4 C3 C2 118.678 1.50 +RCZ C4 C3 H3 120.851 1.50 +RCZ C2 C3 H3 120.472 1.50 +RCZ C10 C1 C5 119.954 1.50 +RCZ C10 C1 N2 117.460 1.50 +RCZ C5 C1 N2 122.586 1.50 +RCZ C20 N5 C19 117.711 1.50 +RCZ C21 C20 N5 122.153 1.50 +RCZ C21 C20 H20 118.996 2.52 +RCZ N5 C20 H20 118.851 3.00 +RCZ N6 C21 C20 122.209 1.50 +RCZ N6 C21 H21 118.759 1.50 +RCZ C20 C21 H21 119.032 2.52 +RCZ C21 N6 C22 117.496 1.50 +RCZ C22 C19 N5 120.215 1.50 +RCZ C22 C19 C26 119.877 1.50 +RCZ N5 C19 C26 119.908 1.50 +RCZ N6 C22 C23 120.160 1.50 +RCZ N6 C22 C19 120.215 1.50 +RCZ C23 C22 C19 119.625 1.50 +RCZ C22 C23 C24 120.498 1.50 +RCZ C22 C23 H23 119.696 1.50 +RCZ C24 C23 H23 119.806 1.50 +RCZ C23 C24 C25 120.498 1.50 +RCZ C23 C24 H24 119.806 1.50 +RCZ C25 C24 H24 119.696 1.50 +RCZ C24 C25 C26 119.625 1.50 +RCZ C24 C25 N7 120.160 1.50 +RCZ C26 C25 N7 120.215 1.50 +RCZ C25 N7 C27 117.496 1.50 +RCZ N7 C27 C28 122.209 1.50 +RCZ N7 C27 H27 118.759 1.50 +RCZ C28 C27 H27 119.032 2.52 +RCZ N8 C28 C27 122.153 1.50 +RCZ N8 C28 H28 118.851 3.00 +RCZ C27 C28 H28 118.996 2.52 +RCZ C19 C26 C25 119.877 1.50 +RCZ C19 C26 N8 119.908 1.50 +RCZ C25 C26 N8 120.215 1.50 +RCZ C26 N8 C28 117.711 1.50 +RCZ C30 N9 C29 117.711 1.50 +RCZ N9 C30 C31 122.153 1.50 +RCZ N9 C30 H30 118.851 3.00 +RCZ C31 C30 H30 118.996 2.52 +RCZ C30 C31 N10 122.209 1.50 +RCZ C30 C31 H31 119.032 2.52 +RCZ N10 C31 H31 118.759 1.50 +RCZ C31 N10 C32 117.496 1.50 +RCZ C29 C32 N10 120.215 1.50 +RCZ C29 C32 C33 119.625 1.50 +RCZ N10 C32 C33 120.160 1.50 +RCZ N9 C29 C36 119.908 1.50 +RCZ N9 C29 C32 120.215 1.50 +RCZ C36 C29 C32 119.877 1.50 +RCZ C32 C33 C34 120.498 1.50 +RCZ C32 C33 H33 119.696 1.50 +RCZ C34 C33 H33 119.806 1.50 +RCZ C35 C34 C33 120.498 1.50 +RCZ C35 C34 H34 119.696 1.50 +RCZ C33 C34 H34 119.806 1.50 +RCZ C36 C35 N11 120.215 1.50 +RCZ C36 C35 C34 119.625 1.50 +RCZ N11 C35 C34 120.160 1.50 +RCZ N12 C36 C29 119.908 1.50 +RCZ N12 C36 C35 120.215 1.50 +RCZ C29 C36 C35 119.877 1.50 +RCZ C38 N12 C36 117.711 1.50 +RCZ C37 N11 C35 117.496 1.50 +RCZ C38 C37 N11 122.209 1.50 +RCZ C38 C37 H37 119.032 2.52 +RCZ N11 C37 H37 118.759 1.50 +RCZ N12 C38 C37 122.153 1.50 +RCZ N12 C38 H38 118.851 3.00 +RCZ C37 C38 H38 118.996 2.52 +RCZ N5 RU N8 90.003 2.689 +RCZ N5 RU N2 90.003 2.689 +RCZ N5 RU N1 90.003 2.689 +RCZ N5 RU N12 90.003 2.689 +RCZ N5 RU N9 180.0 3.121 +RCZ N8 RU N2 180.0 3.121 +RCZ N8 RU N1 90.003 2.689 +RCZ N8 RU N12 90.003 2.689 +RCZ N8 RU N9 90.003 2.689 +RCZ N2 RU N1 90.003 2.689 +RCZ N2 RU N12 90.003 2.689 +RCZ N2 RU N9 90.003 2.689 +RCZ N1 RU N12 180.0 3.121 +RCZ N1 RU N9 90.003 2.689 +RCZ N12 RU N9 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RCZ const_sp2_sp2_1 C11 C12 N1 C10 0.000 0.0 1 +RCZ const_169 C8 C10 N1 C12 0.000 0.0 1 +RCZ const_47 C14 C13 C15 C16 0.000 0.0 1 +RCZ const_50 N4 C13 C15 N3 0.000 0.0 1 +RCZ const_43 C13 C15 C16 C17 0.000 0.0 1 +RCZ const_46 N3 C15 C16 H16 0.000 0.0 1 +RCZ const_39 C15 C16 C17 C18 0.000 0.0 1 +RCZ const_42 H16 C16 C17 H17 0.000 0.0 1 +RCZ const_23 C6 C7 C8 C10 0.000 0.0 1 +RCZ const_26 N4 C7 C8 C9 0.000 0.0 1 +RCZ const_11 C10 C8 C9 C11 0.000 0.0 1 +RCZ const_14 C7 C8 C9 H9 0.000 0.0 1 +RCZ const_15 N1 C10 C8 C9 0.000 0.0 1 +RCZ const_18 C1 C10 C8 C7 0.000 0.0 1 +RCZ const_sp2_sp2_7 C12 C11 C9 C8 0.000 0.0 1 +RCZ const_10 H11 C11 C9 H9 0.000 0.0 1 +RCZ const_sp2_sp2_3 C9 C11 C12 N1 0.000 0.0 1 +RCZ const_sp2_sp2_6 H11 C11 C12 H12 0.000 0.0 1 +RCZ const_27 C5 C1 C10 C8 0.000 0.0 1 +RCZ const_30 N2 C1 C10 N1 0.000 0.0 1 +RCZ const_19 N3 C6 C7 N4 0.000 0.0 1 +RCZ const_22 C5 C6 C7 C8 0.000 0.0 1 +RCZ const_159 C1 C5 C6 C7 0.000 0.0 1 +RCZ const_162 C4 C5 C6 N3 0.000 0.0 1 +RCZ const_157 C7 C6 N3 C15 0.000 0.0 1 +RCZ const_91 C5 C1 N2 C2 0.000 0.0 1 +RCZ const_61 C21 C20 N5 C19 0.000 0.0 1 +RCZ const_163 C22 C19 N5 C20 0.000 0.0 1 +RCZ const_63 N5 C20 C21 N6 0.000 0.0 1 +RCZ const_66 H20 C20 C21 H21 0.000 0.0 1 +RCZ const_67 C20 C21 N6 C22 0.000 0.0 1 +RCZ const_69 C19 C22 N6 C21 0.000 0.0 1 +RCZ const_71 N5 C19 C22 N6 0.000 0.0 1 +RCZ const_74 C26 C19 C22 C23 0.000 0.0 1 +RCZ const_165 C22 C19 C26 C25 0.000 0.0 1 +RCZ const_168 N5 C19 C26 N8 0.000 0.0 1 +RCZ const_75 C19 C22 C23 C24 0.000 0.0 1 +RCZ const_78 N6 C22 C23 H23 0.000 0.0 1 +RCZ const_79 C22 C23 C24 C25 0.000 0.0 1 +RCZ const_82 H23 C23 C24 H24 0.000 0.0 1 +RCZ const_31 C10 C1 C5 C6 0.000 0.0 1 +RCZ const_34 N2 C1 C5 C4 0.000 0.0 1 +RCZ const_171 C3 C4 C5 C1 0.000 0.0 1 +RCZ const_174 H4 C4 C5 C6 0.000 0.0 1 +RCZ const_83 C23 C24 C25 C26 0.000 0.0 1 +RCZ const_86 H24 C24 C25 N7 0.000 0.0 1 +RCZ const_175 C26 C25 N7 C27 0.000 0.0 1 +RCZ const_87 C24 C25 C26 C19 0.000 0.0 1 +RCZ const_90 N7 C25 C26 N8 0.000 0.0 1 +RCZ const_111 C28 C27 N7 C25 0.000 0.0 1 +RCZ const_107 N7 C27 C28 N8 0.000 0.0 1 +RCZ const_110 H27 C27 C28 H28 0.000 0.0 1 +RCZ const_105 C27 C28 N8 C26 0.000 0.0 1 +RCZ const_103 C25 C26 N8 C28 0.000 0.0 1 +RCZ const_113 C31 C30 N9 C29 0.000 0.0 1 +RCZ const_177 C32 C29 N9 C30 0.000 0.0 1 +RCZ const_115 N9 C30 C31 N10 0.000 0.0 1 +RCZ const_118 H30 C30 C31 H31 0.000 0.0 1 +RCZ const_119 C30 C31 N10 C32 0.000 0.0 1 +RCZ const_99 C2 C3 C4 C5 0.000 0.0 1 +RCZ const_102 H3 C3 C4 H4 0.000 0.0 1 +RCZ const_121 C29 C32 N10 C31 0.000 0.0 1 +RCZ const_123 N9 C29 C32 N10 0.000 0.0 1 +RCZ const_126 C36 C29 C32 C33 0.000 0.0 1 +RCZ const_181 C29 C32 C33 C34 0.000 0.0 1 +RCZ const_184 N10 C32 C33 H33 0.000 0.0 1 +RCZ const_127 C32 C29 C36 C35 0.000 0.0 1 +RCZ const_130 N9 C29 C36 N12 0.000 0.0 1 +RCZ const_139 C32 C33 C34 C35 0.000 0.0 1 +RCZ const_142 H33 C33 C34 H34 0.000 0.0 1 +RCZ const_135 C33 C34 C35 C36 0.000 0.0 1 +RCZ const_138 H34 C34 C35 N11 0.000 0.0 1 +RCZ const_131 N11 C35 C36 N12 0.000 0.0 1 +RCZ const_134 C34 C35 C36 C29 0.000 0.0 1 +RCZ const_179 C36 C35 N11 C37 0.000 0.0 1 +RCZ const_143 C35 C36 N12 C38 0.000 0.0 1 +RCZ const_145 C37 C38 N12 C36 0.000 0.0 1 +RCZ const_151 C38 C37 N11 C35 0.000 0.0 1 +RCZ const_147 N11 C37 C38 N12 0.000 0.0 1 +RCZ const_150 H37 C37 C38 H38 0.000 0.0 1 +RCZ const_57 C15 C13 N4 C7 0.000 0.0 1 +RCZ const_55 C6 C7 N4 C13 0.000 0.0 1 +RCZ const_59 C13 C15 N3 C6 0.000 0.0 1 +RCZ const_93 C3 C2 N2 C1 0.000 0.0 1 +RCZ const_95 N2 C2 C3 C4 0.000 0.0 1 +RCZ const_98 H2 C2 C3 H3 0.000 0.0 1 +RCZ const_35 C16 C17 C18 C14 0.000 0.0 1 +RCZ const_38 H17 C17 C18 CL 0.000 0.0 1 +RCZ const_153 C13 C14 C18 C17 0.000 0.0 1 +RCZ const_156 H14 C14 C18 CL 0.000 0.0 1 +RCZ const_51 C15 C13 C14 C18 0.000 0.0 1 +RCZ const_54 N4 C13 C14 H14 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RCZ plan-1 C1 0.020 +RCZ plan-1 C10 0.020 +RCZ plan-1 C11 0.020 +RCZ plan-1 C12 0.020 +RCZ plan-1 C7 0.020 +RCZ plan-1 C8 0.020 +RCZ plan-1 C9 0.020 +RCZ plan-1 H11 0.020 +RCZ plan-1 H12 0.020 +RCZ plan-1 H9 0.020 +RCZ plan-1 N1 0.020 +RCZ plan-2 C13 0.020 +RCZ plan-2 C14 0.020 +RCZ plan-2 C15 0.020 +RCZ plan-2 C16 0.020 +RCZ plan-2 C17 0.020 +RCZ plan-2 C18 0.020 +RCZ plan-2 CL 0.020 +RCZ plan-2 H14 0.020 +RCZ plan-2 H16 0.020 +RCZ plan-2 H17 0.020 +RCZ plan-2 N3 0.020 +RCZ plan-2 N4 0.020 +RCZ plan-3 C13 0.020 +RCZ plan-3 C14 0.020 +RCZ plan-3 C15 0.020 +RCZ plan-3 C16 0.020 +RCZ plan-3 C5 0.020 +RCZ plan-3 C6 0.020 +RCZ plan-3 C7 0.020 +RCZ plan-3 C8 0.020 +RCZ plan-3 N3 0.020 +RCZ plan-3 N4 0.020 +RCZ plan-4 C1 0.020 +RCZ plan-4 C10 0.020 +RCZ plan-4 C4 0.020 +RCZ plan-4 C5 0.020 +RCZ plan-4 C6 0.020 +RCZ plan-4 C7 0.020 +RCZ plan-4 C8 0.020 +RCZ plan-4 C9 0.020 +RCZ plan-4 N1 0.020 +RCZ plan-4 N2 0.020 +RCZ plan-4 N3 0.020 +RCZ plan-4 N4 0.020 +RCZ plan-5 C1 0.020 +RCZ plan-5 C10 0.020 +RCZ plan-5 C2 0.020 +RCZ plan-5 C3 0.020 +RCZ plan-5 C4 0.020 +RCZ plan-5 C5 0.020 +RCZ plan-5 C6 0.020 +RCZ plan-5 H2 0.020 +RCZ plan-5 H3 0.020 +RCZ plan-5 H4 0.020 +RCZ plan-5 N2 0.020 +RCZ plan-6 C19 0.020 +RCZ plan-6 C20 0.020 +RCZ plan-6 C21 0.020 +RCZ plan-6 C22 0.020 +RCZ plan-6 C23 0.020 +RCZ plan-6 C26 0.020 +RCZ plan-6 H20 0.020 +RCZ plan-6 H21 0.020 +RCZ plan-6 N5 0.020 +RCZ plan-6 N6 0.020 +RCZ plan-7 C19 0.020 +RCZ plan-7 C22 0.020 +RCZ plan-7 C23 0.020 +RCZ plan-7 C24 0.020 +RCZ plan-7 C25 0.020 +RCZ plan-7 C26 0.020 +RCZ plan-7 H23 0.020 +RCZ plan-7 H24 0.020 +RCZ plan-7 N5 0.020 +RCZ plan-7 N6 0.020 +RCZ plan-7 N7 0.020 +RCZ plan-7 N8 0.020 +RCZ plan-8 C19 0.020 +RCZ plan-8 C24 0.020 +RCZ plan-8 C25 0.020 +RCZ plan-8 C26 0.020 +RCZ plan-8 C27 0.020 +RCZ plan-8 C28 0.020 +RCZ plan-8 H27 0.020 +RCZ plan-8 H28 0.020 +RCZ plan-8 N7 0.020 +RCZ plan-8 N8 0.020 +RCZ plan-9 C29 0.020 +RCZ plan-9 C30 0.020 +RCZ plan-9 C31 0.020 +RCZ plan-9 C32 0.020 +RCZ plan-9 C33 0.020 +RCZ plan-9 C36 0.020 +RCZ plan-9 H30 0.020 +RCZ plan-9 H31 0.020 +RCZ plan-9 N10 0.020 +RCZ plan-9 N9 0.020 +RCZ plan-10 C29 0.020 +RCZ plan-10 C32 0.020 +RCZ plan-10 C33 0.020 +RCZ plan-10 C34 0.020 +RCZ plan-10 C35 0.020 +RCZ plan-10 C36 0.020 +RCZ plan-10 H33 0.020 +RCZ plan-10 H34 0.020 +RCZ plan-10 N10 0.020 +RCZ plan-10 N11 0.020 +RCZ plan-10 N12 0.020 +RCZ plan-10 N9 0.020 +RCZ plan-11 C29 0.020 +RCZ plan-11 C34 0.020 +RCZ plan-11 C35 0.020 +RCZ plan-11 C36 0.020 +RCZ plan-11 C37 0.020 +RCZ plan-11 C38 0.020 +RCZ plan-11 H37 0.020 +RCZ plan-11 H38 0.020 +RCZ plan-11 N11 0.020 +RCZ plan-11 N12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RCZ ring-1 N1 YES +RCZ ring-1 C8 YES +RCZ ring-1 C9 YES +RCZ ring-1 C11 YES +RCZ ring-1 C12 YES +RCZ ring-1 C10 YES +RCZ ring-2 C18 YES +RCZ ring-2 C14 YES +RCZ ring-2 C13 YES +RCZ ring-2 C15 YES +RCZ ring-2 C16 YES +RCZ ring-2 C17 YES +RCZ ring-3 C6 YES +RCZ ring-3 N4 YES +RCZ ring-3 N3 YES +RCZ ring-3 C13 YES +RCZ ring-3 C15 YES +RCZ ring-3 C7 YES +RCZ ring-4 C6 YES +RCZ ring-4 C5 YES +RCZ ring-4 C7 YES +RCZ ring-4 C8 YES +RCZ ring-4 C10 YES +RCZ ring-4 C1 YES +RCZ ring-5 C5 YES +RCZ ring-5 C4 YES +RCZ ring-5 C2 YES +RCZ ring-5 N2 YES +RCZ ring-5 C3 YES +RCZ ring-5 C1 YES +RCZ ring-6 N5 YES +RCZ ring-6 C20 YES +RCZ ring-6 C21 YES +RCZ ring-6 N6 YES +RCZ ring-6 C19 YES +RCZ ring-6 C22 YES +RCZ ring-7 C19 YES +RCZ ring-7 C22 YES +RCZ ring-7 C23 YES +RCZ ring-7 C24 YES +RCZ ring-7 C25 YES +RCZ ring-7 C26 YES +RCZ ring-8 C25 YES +RCZ ring-8 N7 YES +RCZ ring-8 C27 YES +RCZ ring-8 C28 YES +RCZ ring-8 C26 YES +RCZ ring-8 N8 YES +RCZ ring-9 N9 YES +RCZ ring-9 C30 YES +RCZ ring-9 C31 YES +RCZ ring-9 N10 YES +RCZ ring-9 C32 YES +RCZ ring-9 C29 YES +RCZ ring-10 C32 YES +RCZ ring-10 C29 YES +RCZ ring-10 C33 YES +RCZ ring-10 C34 YES +RCZ ring-10 C35 YES +RCZ ring-10 C36 YES +RCZ ring-11 C35 YES +RCZ ring-11 C36 YES +RCZ ring-11 N12 YES +RCZ ring-11 N11 YES +RCZ ring-11 C37 YES +RCZ ring-11 C38 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RCZ acedrg 290 "dictionary generator" +RCZ acedrg_database 12 "data source" +RCZ rdkit 2019.09.1 "Chemoinformatics tool" +RCZ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RCZ servalcat 0.4.62 'optimization tool' diff --git a/r/REO.cif b/r/REO.cif index ad8ebeda70..a360c6b67b 100644 --- a/r/REO.cif +++ b/r/REO.cif @@ -7,49 +7,210 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REO REO 'PERRHENATE ' NON-POLYMER 5 5 . +REO REO reo NON-POLYMER 1 1 '.' data_comp_REO +_chem_comp.id REO +_chem_comp.name PERRHENATE +_chem_comp.type NON-POLYMER +_chem_comp.formula "O4 Re" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -1 +_chem_comp.pdbx_initial_date 2000-12-13 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 250.205 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code REO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1HNU +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -REO O15 O O -1.000 0.000 0.000 0.000 -REO RE RE RE 0.000 -1.472 -0.159 -0.922 -REO O12 O O 0.000 -1.026 -0.663 -2.806 -REO O13 O O 0.000 -2.329 1.360 -0.915 -REO O14 O O 0.000 -2.473 -1.395 -0.211 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -REO O15 n/a RE START -REO RE O15 O14 . -REO O12 RE . . -REO O13 RE . . -REO O14 RE . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +REO RE RE RE RE 0 0 N N N N N N 57.949 59.132 12.951 RE REO 1 +REO O12 O12 O O 0 1 N N N N N N 56.907 58.509 11.848 O12 REO 2 +REO O13 O13 O O 0 1 N N N N N N 57.322 59.150 14.524 O13 REO 3 +REO O14 O14 O O 0 1 N N N N N N 58.171 60.782 12.573 O14 REO 4 +REO O15 O15 O O -1 1 N N N N N N 59.363 58.165 12.985 O15 REO 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REO O12 RE double 2.000 0.020 2.000 0.020 -REO O13 RE double 1.744 0.020 1.744 0.020 -REO O14 RE double 1.743 0.020 1.743 0.020 -REO RE O15 single 1.744 0.020 1.744 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +REO RE O12 DOUB N N 1 1.71 0.03 1.71 0.03 +REO RE O13 DOUB N N 2 1.71 0.03 1.71 0.03 +REO RE O14 DOUB N N 3 1.71 0.03 1.71 0.03 +REO RE O15 SING N N 4 1.71 0.03 1.71 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +REO SMILES ACDLabs 10.04 "[O-][Re](=O)(=O)=O" +REO SMILES_CANONICAL CACTVS 3.341 "[O-][Re](=O)(=O)=O" +REO SMILES CACTVS 3.341 "[O-][Re](=O)(=O)=O" +REO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][Re](=O)(=O)=O" +REO SMILES "OpenEye OEToolkits" 1.5.0 "[O-][Re](=O)(=O)=O" +REO InChI InChI 1.03 InChI=1S/4O.Re/q;;;-1; +REO InChIKey InChI 1.03 WPWXHJFQOFOBAC-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +REO "SYSTEMATIC NAME" ACDLabs 10.04 oxido(trioxo)rhenium +REO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxido-trioxo-rhenium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +REO 'Create component' 2000-12-13 RCSB +REO 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +REO RE Re 4.061 0.000 1 +REO O12 O 5.121 1.061 2 +REO O13 O 3.000 -1.061 3 +REO O14 O 5.121 -1.061 4 +REO O15 O 3.000 1.061 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +REO RE O12 DOUBLE NONE 1 +REO RE O13 DOUBLE NONE 2 +REO RE O14 DOUBLE NONE 3 +REO RE O15 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id REO +_pdbe_chem_comp_rdkit_properties.exactmw 250.936 +_pdbe_chem_comp_rdkit_properties.amw 250.203 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 30.766 +_pdbe_chem_comp_rdkit_properties.tpsa 74.270 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.548 +_pdbe_chem_comp_rdkit_properties.CrippenMR 2.059 +_pdbe_chem_comp_rdkit_properties.chi0v 4.727 +_pdbe_chem_comp_rdkit_properties.chi1v 5.052 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.011 +_pdbe_chem_comp_rdkit_properties.chi1n 0.617 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.022 +_pdbe_chem_comp_rdkit_properties.kappa1 5.022 +_pdbe_chem_comp_rdkit_properties.kappa2 1.013 +_pdbe_chem_comp_rdkit_properties.kappa3 32969.353 +_pdbe_chem_comp_rdkit_properties.Phi 1.018 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +REO UniChem PDBe REO +REO UniChem ChEBI 49858 +REO UniChem 'PubChem TPHARMA' 16558944 +REO UniChem PubChem 139584 +REO UniChem ACTor 14333-24-5 +REO UniChem BindingDb 50278318 +REO UniChem Nikkaji J2.988.471D + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +REO RE -0.039 0.012 -0.001 ETKDGv3 1 +REO O12 -0.967 -1.117 -0.860 ETKDGv3 2 +REO O13 -0.630 0.142 1.583 ETKDGv3 3 +REO O14 -0.135 1.522 -0.766 ETKDGv3 4 +REO O15 1.771 -0.560 0.044 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +219,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REO O15 RE O12 109.459 3.000 -REO O15 RE O13 109.476 3.000 -REO O15 RE O14 109.484 3.000 -REO O12 RE O13 109.459 3.000 -REO O12 RE O14 109.466 3.000 -REO O13 RE O14 109.484 3.000 +REO O13 RE O14 109.452 1.923 +REO O13 RE O15 109.452 1.923 +REO O13 RE O12 109.452 1.923 +REO O14 RE O15 109.452 1.923 +REO O14 RE O12 109.452 1.923 +REO O15 RE O12 109.452 1.923 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -REO chir_01 RE O15 O12 O13 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +REO servalcat 0.4.62 'optimization tool' diff --git a/r/REP.cif b/r/REP.cif index 7f488e8d1a..0c07595706 100644 --- a/r/REP.cif +++ b/r/REP.cif @@ -7,47 +7,49 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REP REP '(1,10 PHENANTHROLINE)-(TRI-CARBON MO' NON-POLYMER 29 21 . +REP REP "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" NON-POLYMER 28 20 . data_comp_REP + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REP O3 O O 0.000 0.000 0.000 0.000 -REP C3 C CSP 0.000 -0.995 0.129 0.001 -REP RE RE RE 0.000 -3.128 0.404 0.006 -REP C1 C CSP 0.000 -2.915 2.038 1.386 -REP O1 O O 0.000 -2.815 2.801 2.031 -REP C2 C CSP 0.000 -3.342 -1.229 -1.375 -REP O2 O O 0.000 -3.441 -1.993 -2.020 -REP N2 N NR6 0.000 -5.206 0.483 0.233 -REP C16 C CR16 0.000 -6.183 1.189 -0.457 -REP H161 H H 0.000 -5.893 1.836 -1.276 -REP C15 C CR16 0.000 -7.484 1.086 -0.129 -REP H151 H H 0.000 -8.217 1.651 -0.691 -REP C14 C CR16 0.000 -7.917 0.259 0.928 -REP H141 H H 0.000 -8.970 0.194 1.173 -REP C13 C CR66 0.000 -6.985 -0.471 1.654 -REP C12 C CR66 0.000 -5.565 -0.353 1.288 -REP C11 C CR66 0.000 -4.644 -1.033 1.953 -REP N1 N NR6 0.000 -3.297 -0.925 1.611 -REP C18 C CR16 0.000 -7.376 -1.340 2.757 -REP H181 H H 0.000 -8.420 -1.430 3.032 -REP C17 C CR16 0.000 -6.434 -2.034 3.438 -REP H171 H H 0.000 -6.724 -2.679 4.259 -REP C10 C CR66 0.000 -5.029 -1.913 3.067 -REP C9 C CR16 0.000 -4.030 -2.607 3.735 -REP H91 H H 0.000 -4.282 -3.262 4.561 -REP C8 C CR16 0.000 -2.687 -2.456 3.334 -REP H81 H H 0.000 -1.914 -3.003 3.859 -REP C7 C CR16 0.000 -2.344 -1.649 2.315 -REP H71 H H 0.000 -1.300 -1.561 2.037 +REP RE RE RE RE 6.00 1.709 -7.728 27.152 +REP N1 N1 N NRD6 0 -0.291 -8.348 27.780 +REP N2 N2 N NRD6 0 1.035 -8.898 25.432 +REP O1 O1 O O 0 3.181 -10.128 28.543 +REP O2 O2 O O 0 4.471 -6.855 25.939 +REP O3 O3 O O 0 2.362 -5.982 29.679 +REP C1 C1 C C -2 2.610 -9.194 28.004 +REP C2 C2 C C -2 3.398 -7.194 26.411 +REP C3 C3 C C -2 2.109 -6.659 28.696 +REP C7 C7 C CR16 0 -0.949 -8.096 28.902 +REP C8 C8 C CR16 0 -2.242 -8.562 29.171 +REP C9 C9 C CR16 0 -2.869 -9.316 28.234 +REP C10 C10 C CR66 0 -2.221 -9.614 27.027 +REP C11 C11 C CR66 0 -0.918 -9.104 26.839 +REP C12 C12 C CR66 0 -0.220 -9.394 25.604 +REP C13 C13 C CR66 0 -0.862 -10.178 24.620 +REP C14 C14 C CR16 0 -0.159 -10.440 23.435 +REP C15 C15 C CR16 0 1.092 -9.945 23.267 +REP C16 C16 C CR16 0 1.654 -9.176 24.294 +REP C17 C17 C CR16 0 -2.828 -10.403 26.001 +REP C18 C18 C CR16 0 -2.182 -10.671 24.858 +REP H71 H71 H H 0 -0.519 -7.573 29.557 +REP H81 H81 H H 0 -2.666 -8.354 29.985 +REP H91 H91 H H 0 -3.739 -9.640 28.392 +REP H141 H141 H H 0 -0.558 -10.960 22.760 +REP H151 H151 H H 0 1.574 -10.114 22.477 +REP H161 H161 H H 0 2.523 -8.835 24.170 +REP H171 H171 H H 0 -3.698 -10.740 26.134 +REP H181 H181 H H 0 -2.604 -11.194 24.197 loop_ _chem_comp_tree.comp_id @@ -55,81 +57,115 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -REP O3 n/a C3 START -REP C3 O3 RE . -REP RE C3 N2 . -REP C1 RE O1 . -REP O1 C1 . . -REP C2 RE O2 . -REP O2 C2 . . -REP N2 RE C16 . -REP C16 N2 C15 . -REP H161 C16 . . -REP C15 C16 C14 . -REP H151 C15 . . -REP C14 C15 C13 . -REP H141 C14 . . -REP C13 C14 C18 . -REP C12 C13 C11 . -REP C11 C12 N1 . -REP N1 C11 . . -REP C18 C13 C17 . -REP H181 C18 . . -REP C17 C18 C10 . -REP H171 C17 . . -REP C10 C17 C9 . -REP C9 C10 C8 . -REP H91 C9 . . -REP C8 C9 C7 . -REP H81 C8 . . -REP C7 C8 H71 . -REP H71 C7 . END -REP RE N1 . ADD -REP N1 C7 . ADD -REP N2 C12 . ADD -REP C10 C11 . ADD +REP O3 n/a C3 START +REP C3 O3 RE . +REP RE C3 N2 . +REP C1 RE O1 . +REP O1 C1 . . +REP C2 RE O2 . +REP O2 C2 . . +REP N2 RE C16 . +REP C16 N2 C15 . +REP H161 C16 . . +REP C15 C16 C14 . +REP H151 C15 . . +REP C14 C15 C13 . +REP H141 C14 . . +REP C13 C14 C18 . +REP C12 C13 C11 . +REP C11 C12 N1 . +REP N1 C11 . . +REP C18 C13 C17 . +REP H181 C18 . . +REP C17 C18 C10 . +REP H171 C17 . . +REP C10 C17 C9 . +REP C9 C10 C8 . +REP H91 C9 . . +REP C8 C9 C7 . +REP H81 C8 . . +REP C7 C8 H71 . +REP H71 C7 . END +REP RE N1 . ADD +REP N1 C7 . ADD +REP N2 C12 . ADD +REP C10 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +REP N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +REP N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +REP O1 O(C) +REP O2 O(C) +REP O3 O(C) +REP C1 C(O) +REP C2 C(O) +REP C3 C(O) +REP C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +REP C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +REP C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +REP C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +REP C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +REP C12 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +REP C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +REP C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +REP C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +REP C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +REP C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +REP C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +REP H71 H(C[6a]C[6a]N[6a]) +REP H81 H(C[6a]C[6a]2) +REP H91 H(C[6a]C[6a,6a]C[6a]) +REP H141 H(C[6a]C[6a,6a]C[6a]) +REP H151 H(C[6a]C[6a]2) +REP H161 H(C[6a]C[6a]N[6a]) +REP H171 H(C[6a]C[6a,6a]C[6a]) +REP H181 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REP RE N1 single 2.091 0.020 2.091 0.020 -REP N2 RE single 2.092 0.020 2.092 0.020 -REP C1 RE single 2.149 0.020 2.149 0.020 -REP C2 RE single 2.150 0.020 2.150 0.020 -REP RE C3 single 2.150 0.020 2.150 0.020 -REP N1 C7 single 1.337 0.020 1.337 0.020 -REP N1 C11 double 1.337 0.020 1.337 0.020 -REP N2 C12 double 1.337 0.020 1.337 0.020 -REP C16 N2 single 1.337 0.020 1.337 0.020 -REP O1 C1 triple 1.130 0.020 1.130 0.020 -REP O2 C2 triple 1.130 0.020 1.130 0.020 -REP C3 O3 triple 1.130 0.020 1.130 0.020 -REP C7 C8 double 1.390 0.020 1.390 0.020 -REP H71 C7 single 1.082 0.013 0.975 0.010 -REP C8 C9 single 1.390 0.020 1.390 0.020 -REP H81 C8 single 1.082 0.013 0.975 0.010 -REP C9 C10 double 1.390 0.020 1.390 0.020 -REP H91 C9 single 1.082 0.013 0.975 0.010 -REP C10 C11 single 1.490 0.020 1.490 0.020 -REP C10 C17 single 1.390 0.020 1.390 0.020 -REP C11 C12 single 1.490 0.020 1.490 0.020 -REP C12 C13 single 1.490 0.020 1.490 0.020 -REP C13 C14 double 1.390 0.020 1.390 0.020 -REP C18 C13 single 1.390 0.020 1.390 0.020 -REP C14 C15 single 1.390 0.020 1.390 0.020 -REP H141 C14 single 1.082 0.013 0.975 0.010 -REP C15 C16 double 1.390 0.020 1.390 0.020 -REP H151 C15 single 1.082 0.013 0.975 0.010 -REP H161 C16 single 1.082 0.013 0.975 0.010 -REP C17 C18 double 1.390 0.020 1.390 0.020 -REP H171 C17 single 1.082 0.013 0.975 0.010 -REP H181 C18 single 1.082 0.013 0.975 0.010 +REP RE N1 SING n 2.19 0.03 2.19 0.03 +REP RE N2 SING n 2.19 0.03 2.19 0.03 +REP RE C1 SING n 1.92 0.02 1.92 0.02 +REP RE C2 SING n 1.92 0.02 1.92 0.02 +REP RE C3 SING n 1.92 0.02 1.92 0.02 +REP N1 C7 DOUBLE y 1.325 0.0104 1.325 0.0104 +REP N1 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +REP N2 C12 DOUBLE y 1.358 0.0123 1.358 0.0123 +REP N2 C16 SINGLE y 1.325 0.0104 1.325 0.0104 +REP O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +REP O2 C2 DOUBLE n 1.220 0.0200 1.220 0.0200 +REP O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +REP C7 C8 SINGLE y 1.402 0.0103 1.402 0.0103 +REP C8 C9 DOUBLE y 1.357 0.0130 1.357 0.0130 +REP C9 C10 SINGLE y 1.402 0.0145 1.402 0.0145 +REP C10 C11 DOUBLE y 1.411 0.0106 1.411 0.0106 +REP C10 C17 SINGLE y 1.430 0.0157 1.430 0.0157 +REP C11 C12 SINGLE y 1.445 0.0118 1.445 0.0118 +REP C12 C13 SINGLE y 1.411 0.0106 1.411 0.0106 +REP C13 C14 DOUBLE y 1.402 0.0145 1.402 0.0145 +REP C13 C18 SINGLE y 1.430 0.0157 1.430 0.0157 +REP C14 C15 SINGLE y 1.357 0.0130 1.357 0.0130 +REP C15 C16 DOUBLE y 1.402 0.0103 1.402 0.0103 +REP C17 C18 DOUBLE y 1.341 0.0158 1.341 0.0158 +REP C7 H71 SINGLE n 1.085 0.0150 0.942 0.0200 +REP C8 H81 SINGLE n 1.085 0.0150 0.941 0.0183 +REP C9 H91 SINGLE n 1.085 0.0150 0.941 0.0175 +REP C14 H141 SINGLE n 1.085 0.0150 0.941 0.0175 +REP C15 H151 SINGLE n 1.085 0.0150 0.941 0.0183 +REP C16 H161 SINGLE n 1.085 0.0150 0.942 0.0200 +REP C17 H171 SINGLE n 1.085 0.0150 0.942 0.0181 +REP C18 H181 SINGLE n 1.085 0.0150 0.942 0.0181 loop_ _chem_comp_angle.comp_id @@ -138,61 +174,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REP O3 C3 RE 180.000 3.000 -REP C3 RE C1 90.000 3.000 -REP C3 RE C2 90.000 3.000 -REP C3 RE N2 180.000 3.000 -REP C3 RE N1 90.000 3.000 -REP C1 RE C2 180.000 3.000 -REP C1 RE N2 90.000 3.000 -REP C2 RE N2 90.000 3.000 -REP C1 RE N1 90.000 3.000 -REP C2 RE N1 90.000 3.000 -REP N2 RE N1 90.000 3.000 -REP RE C1 O1 180.000 3.000 -REP RE C2 O2 180.000 3.000 -REP RE N2 C16 120.000 3.000 -REP RE N2 C12 120.000 3.000 -REP C16 N2 C12 120.000 3.000 -REP N2 C16 H161 120.000 3.000 -REP N2 C16 C15 120.000 3.000 -REP H161 C16 C15 120.000 3.000 -REP C16 C15 H151 120.000 3.000 -REP C16 C15 C14 120.000 3.000 -REP H151 C15 C14 120.000 3.000 -REP C15 C14 H141 120.000 3.000 -REP C15 C14 C13 120.000 3.000 -REP H141 C14 C13 120.000 3.000 -REP C14 C13 C12 120.000 3.000 -REP C14 C13 C18 120.000 3.000 -REP C12 C13 C18 120.000 3.000 -REP C13 C12 C11 120.000 3.000 -REP C13 C12 N2 120.000 3.000 -REP C11 C12 N2 120.000 3.000 -REP C12 C11 N1 120.000 3.000 -REP C12 C11 C10 120.000 3.000 -REP N1 C11 C10 120.000 3.000 -REP C11 N1 RE 120.000 3.000 -REP C11 N1 C7 120.000 3.000 -REP RE N1 C7 120.000 3.000 -REP C13 C18 H181 120.000 3.000 -REP C13 C18 C17 120.000 3.000 -REP H181 C18 C17 120.000 3.000 -REP C18 C17 H171 120.000 3.000 -REP C18 C17 C10 120.000 3.000 -REP H171 C17 C10 120.000 3.000 -REP C17 C10 C9 120.000 3.000 -REP C17 C10 C11 120.000 3.000 -REP C9 C10 C11 120.000 3.000 -REP C10 C9 H91 120.000 3.000 -REP C10 C9 C8 120.000 3.000 -REP H91 C9 C8 120.000 3.000 -REP C9 C8 H81 120.000 3.000 -REP C9 C8 C7 120.000 3.000 -REP H81 C8 C7 120.000 3.000 -REP C8 C7 H71 120.000 3.000 -REP C8 C7 N1 120.000 3.000 -REP H71 C7 N1 120.000 3.000 +REP RE C1 O1 180.00 5.0 +REP RE C2 O2 180.00 5.0 +REP RE C3 O3 180.00 5.0 +REP C7 N1 C11 117.541 1.50 +REP C12 N2 C16 117.541 1.50 +REP N1 C7 C8 124.025 1.50 +REP N1 C7 H71 117.783 1.50 +REP C8 C7 H71 118.192 1.50 +REP C7 C8 C9 118.847 1.50 +REP C7 C8 H81 120.469 1.50 +REP C9 C8 H81 120.684 1.50 +REP C8 C9 C10 119.906 1.50 +REP C8 C9 H91 120.215 1.50 +REP C10 C9 H91 119.879 1.50 +REP C9 C10 C11 117.382 1.50 +REP C9 C10 C17 122.953 1.50 +REP C11 C10 C17 119.665 1.50 +REP N1 C11 C10 122.294 1.50 +REP N1 C11 C12 118.538 1.50 +REP C10 C11 C12 119.168 1.50 +REP N2 C12 C11 118.538 1.50 +REP N2 C12 C13 122.294 1.50 +REP C11 C12 C13 119.168 1.50 +REP C12 C13 C14 117.382 1.50 +REP C12 C13 C18 119.665 1.50 +REP C14 C13 C18 122.953 1.50 +REP C13 C14 C15 119.906 1.50 +REP C13 C14 H141 119.879 1.50 +REP C15 C14 H141 120.215 1.50 +REP C14 C15 C16 118.847 1.50 +REP C14 C15 H151 120.684 1.50 +REP C16 C15 H151 120.469 1.50 +REP N2 C16 C15 124.025 1.50 +REP N2 C16 H161 117.783 1.50 +REP C15 C16 H161 118.192 1.50 +REP C10 C17 C18 121.167 1.50 +REP C10 C17 H171 119.198 1.50 +REP C18 C17 H171 119.635 1.50 +REP C13 C18 C17 121.167 1.50 +REP C13 C18 H181 119.198 1.50 +REP C17 C18 H181 119.635 1.50 +REP N1 RE N2 81.495 4.582 +REP N1 RE C1 95.009 3.187 +REP N1 RE C3 95.009 3.187 +REP N1 RE C2 174.277 2.882 +REP N2 RE C1 95.009 3.187 +REP N2 RE C3 174.277 2.882 +REP N2 RE C2 95.009 3.187 +REP C1 RE C3 88.361 1.721 +REP C1 RE C2 88.361 1.721 +REP C3 RE C2 88.361 1.721 loop_ _chem_comp_tor.comp_id @@ -204,68 +236,112 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -REP var_1 O3 C3 RE N2 180.000 20.000 1 -REP var_2 C11 N1 RE N2 0.000 20.000 1 -REP var_3 O1 C1 RE C3 180.000 20.000 1 -REP var_4 O2 C2 RE C3 180.000 20.000 1 -REP var_5 C12 N2 RE N1 0.000 20.000 1 -REP CONST_1 RE N2 C12 C13 180.000 0.000 0 -REP CONST_2 RE N2 C16 C15 180.000 0.000 0 -REP CONST_3 N2 C16 C15 C14 0.000 0.000 0 -REP CONST_4 C16 C15 C14 C13 0.000 0.000 0 -REP CONST_5 C15 C14 C13 C18 180.000 0.000 0 -REP CONST_6 C14 C13 C12 C11 180.000 0.000 0 -REP CONST_7 C13 C12 C11 N1 180.000 0.000 0 -REP CONST_8 C12 C11 N1 RE 0.000 0.000 0 -REP CONST_9 C11 N1 C7 C8 0.000 0.000 0 -REP CONST_10 C14 C13 C18 C17 180.000 0.000 0 -REP CONST_11 C13 C18 C17 C10 0.000 0.000 0 -REP CONST_12 C18 C17 C10 C9 180.000 0.000 0 -REP CONST_13 C17 C10 C11 C12 0.000 0.000 0 -REP CONST_14 C17 C10 C9 C8 180.000 0.000 0 -REP CONST_15 C10 C9 C8 C7 0.000 0.000 0 -REP CONST_16 C9 C8 C7 N1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -REP chir_01 RE C3 N2 C1 cross4 N1 C2 . . . +REP const_49 C10 C11 N1 C7 0.000 0.0 1 +REP const_21 C8 C7 N1 C11 0.000 0.0 1 +REP const_31 C11 C10 C9 C8 0.000 0.0 1 +REP const_34 C17 C10 C9 H91 0.000 0.0 1 +REP const_sp2_sp2_1 C9 C10 C11 N1 0.000 0.0 1 +REP const_sp2_sp2_4 C17 C10 C11 C12 0.000 0.0 1 +REP const_53 C11 C10 C17 C18 0.000 0.0 1 +REP const_56 C9 C10 C17 H171 0.000 0.0 1 +REP const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 +REP const_sp2_sp2_8 N1 C11 C12 N2 0.000 0.0 1 +REP const_sp2_sp2_9 N2 C12 C13 C14 0.000 0.0 1 +REP const_12 C11 C12 C13 C18 0.000 0.0 1 +REP const_37 C12 C13 C14 C15 0.000 0.0 1 +REP const_40 C18 C13 C14 H141 0.000 0.0 1 +REP const_13 C12 C13 C18 C17 0.000 0.0 1 +REP const_16 C14 C13 C18 H181 0.000 0.0 1 +REP const_41 C13 C14 C15 C16 0.000 0.0 1 +REP const_44 H141 C14 C15 H151 0.000 0.0 1 +REP const_45 C14 C15 C16 N2 0.000 0.0 1 +REP const_48 H151 C15 C16 H161 0.000 0.0 1 +REP const_17 C10 C17 C18 C13 0.000 0.0 1 +REP const_20 H171 C17 C18 H181 0.000 0.0 1 +REP const_35 C13 C12 N2 C16 0.000 0.0 1 +REP const_51 C15 C16 N2 C12 0.000 0.0 1 +REP const_23 N1 C7 C8 C9 0.000 0.0 1 +REP const_26 H71 C7 C8 H81 0.000 0.0 1 +REP const_27 C7 C8 C9 C10 0.000 0.0 1 +REP const_30 H81 C8 C9 H91 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -REP plan-1 N1 0.020 -REP plan-1 RE 0.020 -REP plan-1 C7 0.020 -REP plan-1 C11 0.020 -REP plan-1 C8 0.020 -REP plan-1 C9 0.020 -REP plan-1 H71 0.020 -REP plan-1 H81 0.020 -REP plan-1 C10 0.020 -REP plan-1 H91 0.020 -REP plan-1 C17 0.020 -REP plan-1 C12 0.020 -REP plan-1 C13 0.020 -REP plan-1 C18 0.020 -REP plan-1 N2 0.020 -REP plan-1 C14 0.020 -REP plan-1 C15 0.020 -REP plan-1 H141 0.020 -REP plan-1 C16 0.020 -REP plan-1 H151 0.020 -REP plan-1 H161 0.020 -REP plan-1 H171 0.020 -REP plan-1 H181 0.020 +REP plan-1 C10 0.020 +REP plan-1 C11 0.020 +REP plan-1 C12 0.020 +REP plan-1 C17 0.020 +REP plan-1 C7 0.020 +REP plan-1 C8 0.020 +REP plan-1 C9 0.020 +REP plan-1 H71 0.020 +REP plan-1 H81 0.020 +REP plan-1 H91 0.020 +REP plan-1 N1 0.020 +REP plan-2 C10 0.020 +REP plan-2 C11 0.020 +REP plan-2 C12 0.020 +REP plan-2 C13 0.020 +REP plan-2 C14 0.020 +REP plan-2 C17 0.020 +REP plan-2 C18 0.020 +REP plan-2 C9 0.020 +REP plan-2 H171 0.020 +REP plan-2 H181 0.020 +REP plan-2 N1 0.020 +REP plan-2 N2 0.020 +REP plan-3 C11 0.020 +REP plan-3 C12 0.020 +REP plan-3 C13 0.020 +REP plan-3 C14 0.020 +REP plan-3 C15 0.020 +REP plan-3 C16 0.020 +REP plan-3 C18 0.020 +REP plan-3 H141 0.020 +REP plan-3 H151 0.020 +REP plan-3 H161 0.020 +REP plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +REP ring-1 N1 YES +REP ring-1 C7 YES +REP ring-1 C8 YES +REP ring-1 C9 YES +REP ring-1 C10 YES +REP ring-1 C11 YES +REP ring-2 C10 YES +REP ring-2 C11 YES +REP ring-2 C12 YES +REP ring-2 C13 YES +REP ring-2 C17 YES +REP ring-2 C18 YES +REP ring-3 N2 YES +REP ring-3 C12 YES +REP ring-3 C13 YES +REP ring-3 C14 YES +REP ring-3 C15 YES +REP ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REP acedrg 288 "dictionary generator" +REP acedrg_database 12 "data source" +REP rdkit 2019.09.1 "Chemoinformatics tool" +REP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +REP servalcat 0.4.62 'optimization tool' diff --git a/r/REQ.cif b/r/REQ.cif index 9aabc14eab..1782a0bf2a 100644 --- a/r/REQ.cif +++ b/r/REQ.cif @@ -7,62 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REQ REQ '(4,7-DIMETHYL-1,10-PHENANTHROLINE-KA' NON-POLYMER 44 23 . +REQ REQ "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" NON-POLYMER 34 22 . data_comp_REQ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REQ O3 O OH1 0.000 0.000 0.000 0.000 -REQ HO3 H H 0.000 -0.546 0.158 0.755 -REQ C3 C CH2 0.000 0.816 -0.660 0.361 -REQ H31 H H 0.000 0.200 -1.197 -0.364 -REQ H32 H H 0.000 0.200 -0.368 1.214 -REQ RE RE RE 1.000 2.251 -1.804 0.962 -REQ C1 C CH2 0.000 3.283 -0.168 1.217 -REQ H11 H H 0.000 2.654 -0.360 2.089 -REQ H12 H H 0.000 2.654 -0.063 0.331 -REQ O1 O OH1 0.000 3.889 0.813 1.383 -REQ HO1 H H 0.000 4.032 0.879 2.318 -REQ C2 C CH2 0.000 2.817 -1.878 -0.884 -REQ H21 H H 0.000 3.261 -2.721 -0.351 -REQ H22 H H 0.000 3.176 -0.943 -0.449 -REQ O2 O OH1 0.000 3.114 -1.925 -1.986 -REQ HO2 H H 0.000 3.840 -2.533 -2.031 -REQ N2 N NR6 0.000 3.842 -3.030 1.788 -REQ C16 C CR16 0.000 4.408 -3.029 3.020 -REQ H16 H H 0.000 4.033 -2.332 3.759 -REQ C15 C CR16 0.000 5.468 -3.899 3.386 -REQ H15 H H 0.000 5.889 -3.865 4.384 -REQ C14 C CR6 0.000 5.959 -4.794 2.442 -REQ C20 C CH3 0.000 7.059 -5.677 2.850 -REQ H203 H H 0.000 7.932 -5.405 2.323 -REQ H202 H H 0.000 7.218 -5.572 3.889 -REQ H201 H H 0.000 6.799 -6.676 2.626 -REQ C13 C CR66 0.000 5.409 -4.845 1.127 -REQ C12 C CR66 0.000 4.335 -3.933 0.844 -REQ C11 C CR66 0.000 3.718 -3.912 -0.470 -REQ N1 N NR6 0.000 2.685 -3.012 -0.672 -REQ C18 C CR16 0.000 5.853 -5.744 0.056 -REQ H18 H H 0.000 6.658 -6.441 0.252 -REQ C17 C CR16 0.000 5.278 -5.726 -1.183 -REQ H17 H H 0.000 5.640 -6.406 -1.944 -REQ C10 C CR66 0.000 4.177 -4.804 -1.511 -REQ C9 C CR6 0.000 3.503 -4.697 -2.789 -REQ C19 C CH3 0.000 3.904 -5.520 -3.932 -REQ H193 H H 0.000 4.321 -4.896 -4.675 -REQ H192 H H 0.000 4.621 -6.227 -3.612 -REQ H191 H H 0.000 3.054 -6.016 -4.313 -REQ C8 C CR16 0.000 2.487 -3.802 -2.970 -REQ H8 H H 0.000 1.988 -3.731 -3.929 -REQ C7 C CR16 0.000 2.092 -2.967 -1.893 -REQ H7 H H 0.000 1.283 -2.265 -2.051 +REQ RE RE RE RE 6.00 9.773 -6.146 15.450 +REQ N1 N1 N NRD6 0 8.879 -4.270 16.135 +REQ N2 N2 N NRD6 0 10.815 -5.791 17.341 +REQ O1 O1 O O 0 11.968 -4.765 13.680 +REQ O2 O2 O O 0 11.111 -8.908 14.786 +REQ O3 O3 O O 0 8.028 -6.483 12.860 +REQ C1 C1 C C -2 11.113 -5.301 14.365 +REQ C2 C2 C C -2 10.590 -7.836 15.044 +REQ C3 C3 C C -2 8.703 -6.352 13.868 +REQ C7 C7 C CR16 0 7.944 -3.532 15.555 +REQ C8 C8 C CR16 0 7.437 -2.339 16.087 +REQ C9 C9 C CR6 0 7.915 -1.879 17.288 +REQ C10 C10 C CR66 0 8.940 -2.657 17.952 +REQ C11 C11 C CR66 0 9.383 -3.847 17.326 +REQ C12 C12 C CR66 0 10.408 -4.652 17.964 +REQ C13 C13 C CR66 0 10.950 -4.236 19.204 +REQ C14 C14 C CR6 0 11.972 -5.062 19.812 +REQ C15 C15 C CR16 0 12.351 -6.205 19.152 +REQ C16 C16 C CR16 0 11.750 -6.524 17.927 +REQ C17 C17 C CR16 0 9.519 -2.276 19.210 +REQ C18 C18 C CR16 0 10.469 -3.022 19.801 +REQ C19 C19 C CH3 0 7.365 -0.592 17.855 +REQ C20 C20 C CH3 0 12.622 -4.725 21.132 +REQ H10 H10 H H 0 7.597 -3.830 14.726 +REQ H11 H11 H H 0 6.770 -1.855 15.629 +REQ H12 H12 H H 0 13.014 -6.764 19.521 +REQ H13 H13 H H 0 12.030 -7.315 17.489 +REQ H14 H14 H H 0 9.234 -1.491 19.634 +REQ H15 H15 H H 0 10.820 -2.736 20.621 +REQ H16 H16 H H 0 7.079 -0.731 18.771 +REQ H17 H17 H H 0 6.604 -0.288 17.333 +REQ H18 H18 H H 0 8.053 0.091 17.838 +REQ H19 H19 H H 0 12.957 -3.815 21.112 +REQ H20 H20 H H 0 13.363 -5.327 21.310 +REQ H21 H21 H H 0 11.971 -4.807 21.846 loop_ _chem_comp_tree.comp_id @@ -70,111 +63,142 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -REQ O3 n/a C3 START -REQ HO3 O3 . . -REQ C3 O3 RE . -REQ H31 C3 . . -REQ H32 C3 . . -REQ RE C3 N2 . -REQ C1 RE O1 . -REQ H11 C1 . . -REQ H12 C1 . . -REQ O1 C1 HO1 . -REQ HO1 O1 . . -REQ C2 RE O2 . -REQ H21 C2 . . -REQ H22 C2 . . -REQ O2 C2 HO2 . -REQ HO2 O2 . . -REQ N2 RE C16 . -REQ C16 N2 C15 . -REQ H16 C16 . . -REQ C15 C16 C14 . -REQ H15 C15 . . -REQ C14 C15 C13 . -REQ C20 C14 H201 . -REQ H203 C20 . . -REQ H202 C20 . . -REQ H201 C20 . . -REQ C13 C14 C18 . -REQ C12 C13 C11 . -REQ C11 C12 N1 . -REQ N1 C11 . . -REQ C18 C13 C17 . -REQ H18 C18 . . -REQ C17 C18 C10 . -REQ H17 C17 . . -REQ C10 C17 C9 . -REQ C9 C10 C8 . -REQ C19 C9 H191 . -REQ H193 C19 . . -REQ H192 C19 . . -REQ H191 C19 . . -REQ C8 C9 C7 . -REQ H8 C8 . . -REQ C7 C8 H7 . -REQ H7 C7 . END -REQ RE N1 . ADD -REQ N1 C7 . ADD -REQ N2 C12 . ADD -REQ C10 C11 . ADD +REQ O3 n/a C3 START +REQ HO3 O3 . . +REQ C3 O3 RE . +REQ H31 C3 . . +REQ H32 C3 . . +REQ RE C3 N2 . +REQ C1 RE O1 . +REQ H11 C1 . . +REQ H12 C1 . . +REQ O1 C1 HO1 . +REQ HO1 O1 . . +REQ C2 RE O2 . +REQ H21 C2 . . +REQ H22 C2 . . +REQ O2 C2 HO2 . +REQ HO2 O2 . . +REQ N2 RE C16 . +REQ C16 N2 C15 . +REQ H16 C16 . . +REQ C15 C16 C14 . +REQ H15 C15 . . +REQ C14 C15 C13 . +REQ C20 C14 H201 . +REQ H203 C20 . . +REQ H202 C20 . . +REQ H201 C20 . . +REQ C13 C14 C18 . +REQ C12 C13 C11 . +REQ C11 C12 N1 . +REQ N1 C11 . . +REQ C18 C13 C17 . +REQ H18 C18 . . +REQ C17 C18 C10 . +REQ H17 C17 . . +REQ C10 C17 C9 . +REQ C9 C10 C8 . +REQ C19 C9 H191 . +REQ H193 C19 . . +REQ H192 C19 . . +REQ H191 C19 . . +REQ C8 C9 C7 . +REQ H8 C8 . . +REQ C7 C8 H7 . +REQ H7 C7 . END +REQ RE N1 . ADD +REQ N1 C7 . ADD +REQ N2 C12 . ADD +REQ C10 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +REQ N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +REQ N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +REQ O1 O(C) +REQ O2 O(C) +REQ O3 O(C) +REQ C1 C(O) +REQ C2 C(O) +REQ C3 C(O) +REQ C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +REQ C8 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +REQ C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|N<2>,2|C<3>,2|H<1>} +REQ C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +REQ C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +REQ C12 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +REQ C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +REQ C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CH3){1|N<2>,2|C<3>,2|H<1>} +REQ C15 C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +REQ C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +REQ C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +REQ C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +REQ C19 C(C[6a]C[6a,6a]C[6a])(H)3 +REQ C20 C(C[6a]C[6a,6a]C[6a])(H)3 +REQ H10 H(C[6a]C[6a]N[6a]) +REQ H11 H(C[6a]C[6a]2) +REQ H12 H(C[6a]C[6a]2) +REQ H13 H(C[6a]C[6a]N[6a]) +REQ H14 H(C[6a]C[6a,6a]C[6a]) +REQ H15 H(C[6a]C[6a,6a]C[6a]) +REQ H16 H(CC[6a]HH) +REQ H17 H(CC[6a]HH) +REQ H18 H(CC[6a]HH) +REQ H19 H(CC[6a]HH) +REQ H20 H(CC[6a]HH) +REQ H21 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REQ C1 RE single 1.951 0.020 1.951 0.020 -REQ RE C3 single 1.931 0.020 1.931 0.020 -REQ RE N1 single 2.160 0.020 2.160 0.020 -REQ N2 RE single 2.172 0.020 2.172 0.020 -REQ C2 RE single 1.932 0.020 1.932 0.020 -REQ N1 C7 double 1.337 0.020 1.337 0.020 -REQ N1 C11 single 1.410 0.020 1.410 0.020 -REQ N2 C12 double 1.337 0.020 1.337 0.020 -REQ C16 N2 single 1.337 0.020 1.337 0.020 -REQ O1 C1 single 1.432 0.020 1.432 0.020 -REQ HO1 O1 single 0.970 0.012 0.839 0.014 -REQ O2 C2 single 1.432 0.020 1.432 0.020 -REQ HO2 O2 single 0.970 0.012 0.839 0.014 -REQ C3 O3 single 1.432 0.020 1.432 0.020 -REQ HO3 O3 single 0.970 0.012 0.839 0.014 -REQ H11 C1 single 1.089 0.010 0.989 0.005 -REQ H12 C1 single 1.089 0.010 0.989 0.005 -REQ H21 C2 single 1.089 0.010 0.989 0.005 -REQ H22 C2 single 1.089 0.010 0.989 0.005 -REQ H31 C3 single 1.089 0.010 0.989 0.005 -REQ H32 C3 single 1.089 0.010 0.989 0.005 -REQ C7 C8 single 1.390 0.020 1.390 0.020 -REQ H7 C7 single 1.082 0.013 0.975 0.010 -REQ C8 C9 double 1.390 0.020 1.390 0.020 -REQ H8 C8 single 1.082 0.013 0.975 0.010 -REQ C19 C9 single 1.506 0.020 1.506 0.020 -REQ C9 C10 single 1.490 0.020 1.490 0.020 -REQ C10 C11 double 1.490 0.020 1.490 0.020 -REQ C10 C17 single 1.390 0.020 1.390 0.020 -REQ C11 C12 single 1.490 0.020 1.490 0.020 -REQ C12 C13 single 1.490 0.020 1.490 0.020 -REQ C18 C13 single 1.390 0.020 1.390 0.020 -REQ C13 C14 double 1.490 0.020 1.490 0.020 -REQ C14 C15 single 1.390 0.020 1.390 0.020 -REQ C20 C14 single 1.506 0.020 1.506 0.020 -REQ C15 C16 double 1.390 0.020 1.390 0.020 -REQ H15 C15 single 1.082 0.013 0.975 0.010 -REQ H16 C16 single 1.082 0.013 0.975 0.010 -REQ C17 C18 double 1.390 0.020 1.390 0.020 -REQ H17 C17 single 1.082 0.013 0.975 0.010 -REQ H18 C18 single 1.082 0.013 0.975 0.010 -REQ H191 C19 single 1.089 0.010 0.989 0.005 -REQ H192 C19 single 1.089 0.010 0.989 0.005 -REQ H193 C19 single 1.089 0.010 0.989 0.005 -REQ H201 C20 single 1.089 0.010 0.989 0.005 -REQ H202 C20 single 1.089 0.010 0.989 0.005 -REQ H203 C20 single 1.089 0.010 0.989 0.005 +REQ C3 RE SING n 1.92 0.02 1.92 0.02 +REQ C1 RE SING n 1.92 0.02 1.92 0.02 +REQ C2 RE SING n 1.92 0.02 1.92 0.02 +REQ RE N1 SING n 2.19 0.03 2.19 0.03 +REQ RE N2 SING n 2.19 0.03 2.19 0.03 +REQ O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +REQ O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +REQ O2 C2 DOUBLE n 1.220 0.0200 1.220 0.0200 +REQ C7 C8 SINGLE y 1.403 0.0100 1.403 0.0100 +REQ N1 C7 DOUBLE y 1.325 0.0103 1.325 0.0103 +REQ C8 C9 DOUBLE y 1.372 0.0152 1.372 0.0152 +REQ N1 C11 SINGLE y 1.357 0.0117 1.357 0.0117 +REQ C9 C19 SINGLE n 1.501 0.0141 1.501 0.0141 +REQ C9 C10 SINGLE y 1.436 0.0150 1.436 0.0150 +REQ C10 C11 DOUBLE y 1.413 0.0100 1.413 0.0100 +REQ C11 C12 SINGLE y 1.447 0.0120 1.447 0.0120 +REQ N2 C16 SINGLE y 1.325 0.0103 1.325 0.0103 +REQ N2 C12 DOUBLE y 1.357 0.0117 1.357 0.0117 +REQ C10 C17 SINGLE y 1.434 0.0100 1.434 0.0100 +REQ C15 C16 DOUBLE y 1.403 0.0100 1.403 0.0100 +REQ C12 C13 SINGLE y 1.413 0.0100 1.413 0.0100 +REQ C14 C15 SINGLE y 1.372 0.0152 1.372 0.0152 +REQ C17 C18 DOUBLE y 1.347 0.0124 1.347 0.0124 +REQ C13 C18 SINGLE y 1.434 0.0100 1.434 0.0100 +REQ C13 C14 DOUBLE y 1.436 0.0150 1.436 0.0150 +REQ C14 C20 SINGLE n 1.501 0.0141 1.501 0.0141 +REQ C7 H10 SINGLE n 1.085 0.0150 0.948 0.0194 +REQ C8 H11 SINGLE n 1.085 0.0150 0.943 0.0169 +REQ C15 H12 SINGLE n 1.085 0.0150 0.943 0.0169 +REQ C16 H13 SINGLE n 1.085 0.0150 0.948 0.0194 +REQ C17 H14 SINGLE n 1.085 0.0150 0.937 0.0105 +REQ C18 H15 SINGLE n 1.085 0.0150 0.937 0.0105 +REQ C19 H16 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C19 H17 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C19 H18 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C20 H19 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C20 H20 SINGLE n 1.092 0.0100 0.970 0.0185 +REQ C20 H21 SINGLE n 1.092 0.0100 0.970 0.0185 loop_ _chem_comp_angle.comp_id @@ -183,91 +207,69 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REQ HO3 O3 C3 109.470 3.000 -REQ O3 C3 H31 109.470 3.000 -REQ O3 C3 H32 109.470 3.000 -REQ O3 C3 RE 109.500 3.000 -REQ H31 C3 H32 107.900 3.000 -REQ H31 C3 RE 109.500 3.000 -REQ H32 C3 RE 109.500 3.000 -REQ C3 RE C1 90.000 3.000 -REQ C3 RE C2 90.000 3.000 -REQ C3 RE N2 180.000 3.000 -REQ C3 RE N1 90.000 3.000 -REQ C1 RE C2 90.000 3.000 -REQ C1 RE N2 90.000 3.000 -REQ C2 RE N2 90.000 3.000 -REQ C1 RE N1 90.000 3.000 -REQ C2 RE N1 180.000 3.000 -REQ N2 RE N1 90.000 3.000 -REQ RE C1 H11 109.500 3.000 -REQ RE C1 H12 109.500 3.000 -REQ RE C1 O1 109.500 3.000 -REQ H11 C1 H12 107.900 3.000 -REQ H11 C1 O1 109.470 3.000 -REQ H12 C1 O1 109.470 3.000 -REQ C1 O1 HO1 109.470 3.000 -REQ RE C2 H21 109.500 3.000 -REQ RE C2 H22 109.500 3.000 -REQ RE C2 O2 109.500 3.000 -REQ H21 C2 H22 107.900 3.000 -REQ H21 C2 O2 109.470 3.000 -REQ H22 C2 O2 109.470 3.000 -REQ C2 O2 HO2 109.470 3.000 -REQ RE N2 C16 120.000 3.000 -REQ RE N2 C12 120.000 3.000 -REQ C16 N2 C12 120.000 3.000 -REQ N2 C16 H16 120.000 3.000 -REQ N2 C16 C15 120.000 3.000 -REQ H16 C16 C15 120.000 3.000 -REQ C16 C15 H15 120.000 3.000 -REQ C16 C15 C14 120.000 3.000 -REQ H15 C15 C14 120.000 3.000 -REQ C15 C14 C20 120.000 3.000 -REQ C15 C14 C13 120.000 3.000 -REQ C20 C14 C13 120.000 3.000 -REQ C14 C20 H203 109.470 3.000 -REQ C14 C20 H202 109.470 3.000 -REQ C14 C20 H201 109.470 3.000 -REQ H203 C20 H202 109.470 3.000 -REQ H203 C20 H201 109.470 3.000 -REQ H202 C20 H201 109.470 3.000 -REQ C14 C13 C12 120.000 3.000 -REQ C14 C13 C18 120.000 3.000 -REQ C12 C13 C18 120.000 3.000 -REQ C13 C12 C11 120.000 3.000 -REQ C13 C12 N2 120.000 3.000 -REQ C11 C12 N2 120.000 3.000 -REQ C12 C11 N1 120.000 3.000 -REQ C12 C11 C10 120.000 3.000 -REQ N1 C11 C10 120.000 3.000 -REQ C11 N1 RE 120.000 3.000 -REQ C11 N1 C7 120.000 3.000 -REQ RE N1 C7 120.000 3.000 -REQ C13 C18 H18 120.000 3.000 -REQ C13 C18 C17 120.000 3.000 -REQ H18 C18 C17 120.000 3.000 -REQ C18 C17 H17 120.000 3.000 -REQ C18 C17 C10 120.000 3.000 -REQ H17 C17 C10 120.000 3.000 -REQ C17 C10 C9 120.000 3.000 -REQ C17 C10 C11 120.000 3.000 -REQ C9 C10 C11 120.000 3.000 -REQ C10 C9 C19 120.000 3.000 -REQ C10 C9 C8 120.000 3.000 -REQ C19 C9 C8 120.000 3.000 -REQ C9 C19 H193 109.470 3.000 -REQ C9 C19 H192 109.470 3.000 -REQ C9 C19 H191 109.470 3.000 -REQ H193 C19 H192 109.470 3.000 -REQ H193 C19 H191 109.470 3.000 -REQ H192 C19 H191 109.470 3.000 -REQ C9 C8 H8 120.000 3.000 -REQ C9 C8 C7 120.000 3.000 -REQ H8 C8 C7 120.000 3.000 -REQ C8 C7 H7 120.000 3.000 -REQ C8 C7 N1 120.000 3.000 -REQ H7 C7 N1 120.000 3.000 +REQ RE C3 O3 180.00 5.0 +REQ RE C1 O1 180.00 5.0 +REQ RE C2 O2 180.00 5.0 +REQ C7 N1 C11 117.118 1.50 +REQ C16 N2 C12 117.118 1.50 +REQ C8 C7 N1 124.049 1.50 +REQ C8 C7 H10 118.133 1.50 +REQ N1 C7 H10 117.817 1.50 +REQ C7 C8 C9 119.498 1.50 +REQ C7 C8 H11 120.699 1.50 +REQ C9 C8 H11 119.803 1.50 +REQ C8 C9 C19 119.895 3.00 +REQ C8 C9 C10 118.661 1.50 +REQ C19 C9 C10 121.444 1.50 +REQ C9 C10 C11 118.730 1.93 +REQ C9 C10 C17 121.707 1.50 +REQ C11 C10 C17 119.563 1.50 +REQ N1 C11 C10 121.943 1.50 +REQ N1 C11 C12 119.067 1.50 +REQ C10 C11 C12 118.990 1.50 +REQ C11 C12 N2 119.067 1.50 +REQ C11 C12 C13 118.990 1.50 +REQ N2 C12 C13 121.943 1.50 +REQ C12 C13 C18 119.563 1.50 +REQ C12 C13 C14 118.730 1.93 +REQ C18 C13 C14 121.707 1.50 +REQ C15 C14 C13 118.661 1.50 +REQ C15 C14 C20 119.895 3.00 +REQ C13 C14 C20 121.444 1.50 +REQ C16 C15 C14 119.498 1.50 +REQ C16 C15 H12 120.699 1.50 +REQ C14 C15 H12 119.803 1.50 +REQ N2 C16 C15 124.049 1.50 +REQ N2 C16 H13 117.817 1.50 +REQ C15 C16 H13 118.133 1.50 +REQ C10 C17 C18 121.447 1.50 +REQ C10 C17 H14 119.047 1.50 +REQ C18 C17 H14 119.506 1.50 +REQ C17 C18 C13 121.447 1.50 +REQ C17 C18 H15 119.506 1.50 +REQ C13 C18 H15 119.047 1.50 +REQ C9 C19 H16 109.753 1.50 +REQ C9 C19 H17 109.753 1.50 +REQ C9 C19 H18 109.753 1.50 +REQ H16 C19 H17 109.207 2.17 +REQ H16 C19 H18 109.207 2.17 +REQ H17 C19 H18 109.207 2.17 +REQ C14 C20 H19 109.753 1.50 +REQ C14 C20 H20 109.753 1.50 +REQ C14 C20 H21 109.753 1.50 +REQ H19 C20 H20 109.207 2.17 +REQ H19 C20 H21 109.207 2.17 +REQ H20 C20 H21 109.207 2.17 +REQ N1 RE N2 81.495 4.582 +REQ N1 RE C1 95.009 3.187 +REQ N1 RE C2 174.277 2.882 +REQ N1 RE C3 95.009 3.187 +REQ N2 RE C1 95.009 3.187 +REQ N2 RE C2 95.009 3.187 +REQ N2 RE C3 174.277 2.882 +REQ C1 RE C2 88.361 1.721 +REQ C1 RE C3 88.361 1.721 +REQ C2 RE C3 88.361 1.721 loop_ _chem_comp_tor.comp_id @@ -279,73 +281,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -REQ var_1 HO3 O3 C3 RE -169.938 20.000 1 -REQ var_2 O3 C3 RE C1 0.000 20.000 1 -REQ var_3 C11 N1 RE N2 0.000 20.000 1 -REQ var_4 H11 C1 RE C3 0.000 20.000 1 -REQ var_5 RE C1 O1 HO1 46.379 20.000 1 -REQ var_6 H21 C2 RE C3 0.000 20.000 1 -REQ var_7 RE C2 O2 HO2 -135.553 20.000 1 -REQ var_8 C12 N2 RE N1 0.000 20.000 1 -REQ CONST_1 RE N2 C12 C13 180.000 0.000 0 -REQ CONST_2 RE N2 C16 C15 180.000 0.000 0 -REQ CONST_3 N2 C16 C15 C14 0.000 0.000 0 -REQ CONST_4 C16 C15 C14 C13 0.000 0.000 0 -REQ var_9 C15 C14 C20 H201 128.017 20.000 1 -REQ CONST_5 C15 C14 C13 C18 180.000 0.000 0 -REQ CONST_6 C14 C13 C12 C11 180.000 0.000 0 -REQ CONST_7 C13 C12 C11 N1 180.000 0.000 0 -REQ CONST_8 C12 C11 N1 RE 0.000 0.000 0 -REQ CONST_9 C11 N1 C7 C8 0.000 0.000 0 -REQ CONST_10 C14 C13 C18 C17 180.000 0.000 0 -REQ CONST_11 C13 C18 C17 C10 0.000 0.000 0 -REQ CONST_12 C18 C17 C10 C9 180.000 0.000 0 -REQ CONST_13 C17 C10 C11 C12 0.000 0.000 0 -REQ CONST_14 C17 C10 C9 C8 180.000 0.000 0 -REQ var_10 C10 C9 C19 H191 127.288 20.000 1 -REQ CONST_15 C10 C9 C8 C7 0.000 0.000 0 -REQ CONST_16 C9 C8 C7 N1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -REQ chir_01 RE C3 N2 C1 cross4 C2 . N1 . . +REQ const_49 C10 C11 N1 C7 0.000 0.0 1 +REQ const_21 C8 C7 N1 C11 0.000 0.0 1 +REQ const_31 C11 C10 C9 C8 0.000 0.0 1 +REQ const_34 C17 C10 C9 C19 0.000 0.0 1 +REQ sp2_sp3_1 C8 C9 C19 H16 150.000 20.0 6 +REQ const_sp2_sp2_1 C9 C10 C11 N1 0.000 0.0 1 +REQ const_sp2_sp2_4 C17 C10 C11 C12 0.000 0.0 1 +REQ const_53 C11 C10 C17 C18 0.000 0.0 1 +REQ const_56 C9 C10 C17 H14 0.000 0.0 1 +REQ const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 +REQ const_sp2_sp2_8 N1 C11 C12 N2 0.000 0.0 1 +REQ const_sp2_sp2_9 C11 C12 C13 C18 0.000 0.0 1 +REQ const_12 N2 C12 C13 C14 0.000 0.0 1 +REQ const_45 C12 C13 C14 C15 0.000 0.0 1 +REQ const_48 C18 C13 C14 C20 0.000 0.0 1 +REQ const_13 C12 C13 C18 C17 0.000 0.0 1 +REQ const_16 C14 C13 C18 H15 0.000 0.0 1 +REQ const_41 C13 C14 C15 C16 0.000 0.0 1 +REQ const_44 C20 C14 C15 H12 0.000 0.0 1 +REQ sp2_sp3_7 C15 C14 C20 H19 150.000 20.0 6 +REQ const_37 C14 C15 C16 N2 0.000 0.0 1 +REQ const_40 H12 C15 C16 H13 0.000 0.0 1 +REQ const_17 C10 C17 C18 C13 0.000 0.0 1 +REQ const_20 H14 C17 C18 H15 0.000 0.0 1 +REQ const_51 C13 C12 N2 C16 0.000 0.0 1 +REQ const_35 C15 C16 N2 C12 0.000 0.0 1 +REQ const_23 N1 C7 C8 C9 0.000 0.0 1 +REQ const_26 H10 C7 C8 H11 0.000 0.0 1 +REQ const_27 C7 C8 C9 C10 0.000 0.0 1 +REQ const_30 H11 C8 C9 C19 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -REQ plan-1 N1 0.020 -REQ plan-1 RE 0.020 -REQ plan-1 C7 0.020 -REQ plan-1 C11 0.020 -REQ plan-1 C8 0.020 -REQ plan-1 C9 0.020 -REQ plan-1 H7 0.020 -REQ plan-1 H8 0.020 REQ plan-1 C10 0.020 -REQ plan-1 C19 0.020 -REQ plan-1 C17 0.020 +REQ plan-1 C11 0.020 REQ plan-1 C12 0.020 -REQ plan-1 C13 0.020 -REQ plan-1 C18 0.020 -REQ plan-1 N2 0.020 -REQ plan-1 C14 0.020 -REQ plan-1 C15 0.020 -REQ plan-1 C20 0.020 -REQ plan-1 C16 0.020 -REQ plan-1 H15 0.020 -REQ plan-1 H16 0.020 -REQ plan-1 H17 0.020 -REQ plan-1 H18 0.020 +REQ plan-1 C17 0.020 +REQ plan-1 C19 0.020 +REQ plan-1 C7 0.020 +REQ plan-1 C8 0.020 +REQ plan-1 C9 0.020 +REQ plan-1 H10 0.020 +REQ plan-1 H11 0.020 +REQ plan-1 N1 0.020 +REQ plan-2 C10 0.020 +REQ plan-2 C11 0.020 +REQ plan-2 C12 0.020 +REQ plan-2 C13 0.020 +REQ plan-2 C14 0.020 +REQ plan-2 C17 0.020 +REQ plan-2 C18 0.020 +REQ plan-2 C9 0.020 +REQ plan-2 H14 0.020 +REQ plan-2 H15 0.020 +REQ plan-2 N1 0.020 +REQ plan-2 N2 0.020 +REQ plan-3 C11 0.020 +REQ plan-3 C12 0.020 +REQ plan-3 C13 0.020 +REQ plan-3 C14 0.020 +REQ plan-3 C15 0.020 +REQ plan-3 C16 0.020 +REQ plan-3 C18 0.020 +REQ plan-3 C20 0.020 +REQ plan-3 H12 0.020 +REQ plan-3 H13 0.020 +REQ plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +REQ ring-1 N1 YES +REQ ring-1 C7 YES +REQ ring-1 C8 YES +REQ ring-1 C9 YES +REQ ring-1 C10 YES +REQ ring-1 C11 YES +REQ ring-2 C10 YES +REQ ring-2 C11 YES +REQ ring-2 C12 YES +REQ ring-2 C13 YES +REQ ring-2 C17 YES +REQ ring-2 C18 YES +REQ ring-3 N2 YES +REQ ring-3 C12 YES +REQ ring-3 C13 YES +REQ ring-3 C14 YES +REQ ring-3 C15 YES +REQ ring-3 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REQ acedrg 288 "dictionary generator" +REQ acedrg_database 12 "data source" +REQ rdkit 2019.09.1 "Chemoinformatics tool" +REQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +REQ servalcat 0.4.62 'optimization tool' diff --git a/r/RFA.cif b/r/RFA.cif index 63e17953a2..267a788752 100644 --- a/r/RFA.cif +++ b/r/RFA.cif @@ -7,163 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RFA RFA '. ' NON-POLYMER 145 70 . +RFA RFA "DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 144 69 . data_comp_RFA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RFA F59 F F 0.000 0.000 0.000 0.000 -RFA C55 C CH1 0.000 -0.594 0.026 -1.267 -RFA H555 H H 0.000 -1.410 -0.709 -1.303 -RFA C54 C CH1 0.000 0.451 -0.322 -2.328 -RFA H554 H H 0.000 -0.016 -0.302 -3.323 -RFA F58 F F 0.000 0.963 -1.600 -2.078 -RFA C53 C CH1 0.000 1.588 0.701 -2.278 -RFA H553 H H 0.000 2.339 0.452 -3.040 -RFA N60 N NH1 0.000 2.213 0.675 -0.948 -RFA H601 H H 0.000 1.803 0.998 -0.083 -RFA C61 C CH1 0.000 3.547 0.087 -1.120 -RFA H611 H H 0.000 3.679 -0.223 -2.167 -RFA C66 C CH1 0.000 3.689 -1.131 -0.206 -RFA H661 H H 0.000 2.925 -1.876 -0.467 -RFA C67 C CH2 0.000 5.081 -1.743 -0.385 -RFA H672 H H 0.000 5.211 -2.051 -1.425 -RFA H671 H H 0.000 5.181 -2.614 0.266 -RFA C68 C CH2 0.000 3.506 -0.700 1.250 -RFA H681 H H 0.000 3.607 -1.571 1.902 -RFA H682 H H 0.000 2.513 -0.265 1.378 -RFA C69 C CH1 0.000 4.570 0.337 1.613 -RFA H691 H H 0.000 4.438 0.646 2.659 -RFA C70 C CH2 0.000 5.962 -0.276 1.435 -RFA H701 H H 0.000 6.063 -1.145 2.088 -RFA H702 H H 0.000 6.721 0.465 1.695 -RFA C65 C CH1 0.000 6.145 -0.706 -0.022 -RFA H651 H H 0.000 7.144 -1.146 -0.150 -RFA C64 C CH2 0.000 6.003 0.512 -0.936 -RFA H641 H H 0.000 6.135 0.204 -1.976 -RFA H642 H H 0.000 6.764 1.251 -0.678 -RFA C63 C CH1 0.000 4.612 1.124 -0.757 -RFA H631 H H 0.000 4.510 1.999 -1.414 -RFA C62 C CH2 0.000 4.428 1.556 0.700 -RFA H622 H H 0.000 5.188 2.296 0.960 -RFA H621 H H 0.000 3.436 1.993 0.828 -RFA C52 C CH1 0.000 1.029 2.099 -2.551 -RFA H552 H H 0.000 0.562 2.119 -3.546 -RFA F57 F F 0.000 2.068 3.034 -2.506 -RFA C51 C CH1 0.000 -0.017 2.446 -1.490 -RFA H551 H H 0.000 -0.419 3.450 -1.686 -RFA F56 F F 0.000 0.578 2.421 -0.223 -RFA C50 C CH1 0.000 -1.154 1.423 -1.540 -RFA H550 H H 0.000 -1.621 1.443 -2.534 -RFA C43 C CH1 0.000 -2.199 1.770 -0.479 -RFA H443 H H 0.000 -1.709 1.868 0.500 -RFA C42 C CH1 0.000 -2.877 3.092 -0.843 -RFA H442 H H 0.000 -3.367 2.995 -1.822 -RFA F47 F F 0.000 -1.917 4.108 -0.902 -RFA C41 C CH1 0.000 -3.923 3.439 0.218 -RFA H441 H H 0.000 -3.434 3.537 1.197 -RFA F46 F F 0.000 -4.543 4.649 -0.116 -RFA C44 C CH1 0.000 -3.250 0.659 -0.414 -RFA H444 H H 0.000 -2.763 -0.291 -0.152 -RFA F48 F F 0.000 -3.873 0.535 -1.661 -RFA C45 C CH1 0.000 -4.296 1.007 0.647 -RFA H445 H H 0.000 -3.806 1.105 1.626 -RFA F49 F F 0.000 -5.256 -0.009 0.705 -RFA C40 C CH1 0.000 -4.973 2.329 0.281 -RFA H440 H H 0.000 -5.463 2.232 -0.698 -RFA C39 C CH2 0.000 -6.019 2.676 1.342 -RFA H391 H H 0.000 -6.407 3.680 1.156 -RFA H392 H H 0.000 -5.558 2.643 2.332 -RFA C22 C CH1 0.000 -7.160 1.670 1.279 -RFA H222 H H 0.000 -6.823 0.651 1.515 -RFA C21 C CH2 0.000 -7.802 1.756 -0.107 -RFA H212 H H 0.000 -7.138 1.505 -0.938 -RFA H211 H H 0.000 -8.311 2.698 -0.322 -RFA C23 C CH2 0.000 -8.296 2.122 2.193 -RFA H231 H H 0.000 -8.487 3.172 1.965 -RFA H232 H H 0.000 -7.931 2.034 3.219 -RFA C24 C CH2 0.000 -9.590 1.321 2.041 -RFA H241 H H 0.000 -10.358 1.814 2.642 -RFA H242 H H 0.000 -9.409 0.319 2.435 -RFA N25 N NT 0.000 -10.039 1.228 0.657 -RFA C20 C CH1 0.000 -8.842 0.641 0.074 -RFA H220 H H 0.000 -8.433 -0.045 0.829 -RFA C19 C CH1 0.000 -9.103 -0.200 -1.179 -RFA H119 H H 0.000 -8.754 -1.239 -1.097 -RFA C18 C C1 0.000 -8.741 0.463 -2.487 -RFA H181 H H 0.000 -8.041 1.281 -2.486 -RFA C17 C C 0.000 -9.259 0.065 -3.622 -RFA C38 C CH3 0.000 -8.884 0.744 -4.926 -RFA H383 H H 0.000 -8.446 0.037 -5.583 -RFA H382 H H 0.000 -9.752 1.152 -5.378 -RFA H381 H H 0.000 -8.190 1.522 -4.736 -RFA C16 C CH2 0.000 -10.238 -1.077 -3.652 -RFA H161 H H 0.000 -9.718 -2.007 -3.890 -RFA H162 H H 0.000 -11.007 -0.888 -4.404 -RFA C15 C CH2 0.000 -10.894 -1.194 -2.264 -RFA H152 H H 0.000 -10.559 -2.127 -1.806 -RFA H151 H H 0.000 -11.977 -1.224 -2.400 -RFA N14 N NT 0.000 -10.543 -0.077 -1.402 -RFA RU RU RU 2.000 -11.296 -0.465 0.534 -RFA N37 N N 0.000 -9.885 -1.901 0.768 -RFA C36 C CH2 0.000 -8.639 -1.809 1.553 -RFA H361 H H 0.000 -8.767 -1.105 2.378 -RFA H362 H H 0.000 -7.818 -1.476 0.915 -RFA C35 C CH2 0.000 -8.321 -3.203 2.112 -RFA H351 H H 0.000 -9.145 -3.674 2.652 -RFA H352 H H 0.000 -7.415 -3.252 2.719 -RFA C34 C CH2 0.000 -8.091 -3.937 0.788 -RFA H341 H H 0.000 -7.519 -4.837 1.022 -RFA H342 H H 0.000 -7.488 -3.276 0.162 -RFA C33 C CH2 0.000 -9.364 -4.321 0.046 -RFA H332 H H 0.000 -9.874 -5.158 0.527 -RFA H331 H H 0.000 -9.162 -4.570 -0.998 -RFA C32 C C 0.000 -10.252 -3.075 0.111 -RFA C31 C C 0.000 -11.437 -3.126 -0.459 -RFA C30 C CH2 0.000 -11.887 -4.425 -1.132 -RFA H301 H H 0.000 -12.304 -5.110 -0.391 -RFA H302 H H 0.000 -11.043 -4.903 -1.634 -RFA C29 C CH2 0.000 -12.957 -4.070 -2.158 -RFA H291 H H 0.000 -13.441 -5.039 -2.299 -RFA H292 H H 0.000 -12.342 -3.842 -3.031 -RFA C28 C CH2 0.000 -14.019 -2.990 -1.986 -RFA H281 H H 0.000 -14.909 -3.457 -1.557 -RFA H282 H H 0.000 -14.259 -2.593 -2.975 -RFA C27 C CH2 0.000 -13.551 -1.858 -1.081 -RFA H272 H H 0.000 -14.309 -1.786 -0.298 -RFA H271 H H 0.000 -13.585 -0.962 -1.704 -RFA N26 N N 0.000 -12.214 -1.980 -0.465 -RFA N13 N N 0.000 -12.821 0.885 0.587 -RFA C12 C C1 0.000 -13.146 1.766 -0.451 -RFA H121 H H 0.000 -12.457 1.974 -1.252 -RFA C11 C C1 0.000 -14.345 2.334 -0.399 -RFA H111 H H 0.000 -14.652 3.057 -1.136 -RFA C10 C CH2 0.000 -15.264 1.929 0.730 -RFA H101 H H 0.000 -15.667 0.949 0.465 -RFA H102 H H 0.000 -16.074 2.661 0.749 -RFA C9 C CH2 0.000 -14.610 1.857 2.106 -RFA H92 H H 0.000 -15.253 1.452 2.890 -RFA H91 H H 0.000 -14.170 2.796 2.447 -RFA C8 C C 0.000 -13.496 0.854 1.788 -RFA C7 C C 0.000 -13.144 -0.070 2.667 -RFA N2 N N 0.000 -12.087 -0.922 2.353 -RFA C6 C C1 0.000 -13.833 -0.222 3.994 -RFA H61 H H 0.000 -14.340 0.587 4.492 -RFA C5 C C1 0.000 -13.757 -1.469 4.499 -RFA H51 H H 0.000 -14.212 -1.724 5.442 -RFA C4 C CH2 0.000 -13.004 -2.494 3.682 -RFA H41 H H 0.000 -13.610 -2.726 2.804 -RFA H42 H H 0.000 -12.896 -3.391 4.296 -RFA C3 C CH2 0.000 -11.621 -2.010 3.236 -RFA H32 H H 0.000 -11.041 -2.729 2.654 -RFA H31 H H 0.000 -10.995 -1.594 4.028 +RFA RU RU RU RU 6.00 -30.706 7.212 -42.811 +RFA N2 N2 N NRD6 -1 -28.935 8.172 -43.347 +RFA C3 C3 C CH2 0 -27.549 7.856 -42.987 +RFA C4 C4 C CH2 0 -26.532 8.966 -43.176 +RFA C5 C5 C CR16 0 -27.016 10.155 -43.915 +RFA C6 C6 C CR16 0 -28.284 10.258 -44.368 +RFA C7 C7 C CR6 0 -29.248 9.171 -44.161 +RFA C8 C8 C CR6 0 -30.604 9.138 -44.792 +RFA C9 C9 C CH2 0 -30.902 9.687 -46.163 +RFA C10 C10 C CH2 0 -32.327 10.228 -46.246 +RFA C11 C11 C CR16 0 -33.227 9.830 -45.138 +RFA C12 C12 C CR16 0 -32.809 9.069 -44.138 +RFA N13 N13 N NRD6 -1 -31.561 8.559 -44.078 +RFA N14 N14 N NRD6 -1 -30.280 5.773 -44.287 +RFA C15 C15 C CH2 0 -30.468 5.718 -45.749 +RFA C16 C16 C CH2 0 -29.377 4.893 -46.397 +RFA C17 C17 C CR6 0 -29.183 3.555 -45.712 +RFA C18 C18 C CR16 0 -29.615 3.349 -44.465 +RFA C19 C19 C CH1 0 -30.171 4.439 -43.585 +RFA C20 C20 C CH1 0 -29.531 4.508 -42.171 +RFA C21 C21 C CH2 0 -28.044 4.158 -42.019 +RFA C22 C22 C CH1 0 -27.348 4.736 -40.765 +RFA C23 C23 C CH2 0 -28.334 5.051 -39.636 +RFA C24 C24 C CH2 0 -29.473 5.939 -40.081 +RFA N25 N25 N NRD6 -1 -29.783 5.846 -41.542 +RFA N26 N26 N NRD6 -1 -31.045 8.491 -41.254 +RFA C27 C27 C CH2 0 -30.255 9.621 -40.751 +RFA C28 C28 C CH2 0 -30.826 10.258 -39.491 +RFA C29 C29 C CH2 0 -32.294 10.417 -39.547 +RFA C30 C30 C CH2 0 -33.048 9.152 -39.990 +RFA C31 C31 C CR6 0 -32.232 8.171 -40.798 +RFA C32 C32 C CR6 0 -32.719 6.802 -41.135 +RFA C33 C33 C CH2 0 -33.325 5.851 -40.130 +RFA C34 C34 C CH2 0 -34.079 4.676 -40.770 +RFA C35 C35 C CH2 0 -34.664 4.984 -42.094 +RFA C36 C36 C CH2 0 -33.695 5.693 -43.041 +RFA N37 N37 N NRD6 -1 -32.598 6.407 -42.375 +RFA C38 C38 C CH3 0 -28.500 2.488 -46.528 +RFA C39 C39 C CH2 0 -26.128 3.902 -40.277 +RFA C40 C40 C CH1 0 -24.939 4.639 -39.577 +RFA C41 C41 C CH1 0 -24.371 3.833 -38.384 +RFA C42 C42 C CH1 0 -22.950 4.206 -37.996 +RFA C43 C43 C CH1 0 -21.944 4.087 -39.175 +RFA C44 C44 C CH1 0 -22.585 4.358 -40.570 +RFA C45 C45 C CH1 0 -23.838 5.219 -40.506 +RFA F46 F46 F F 0 -25.193 4.040 -37.270 +RFA F47 F47 F F 0 -23.002 5.482 -37.414 +RFA F48 F48 F F 0 -21.724 4.965 -41.496 +RFA F49 F49 F F 0 -24.291 5.395 -41.821 +RFA C50 C50 C CH1 0 -20.528 4.686 -38.859 +RFA C51 C51 C CH1 0 -19.351 3.972 -39.574 +RFA C52 C52 C CH1 0 -17.956 4.404 -39.124 +RFA C53 C53 C CH1 0 -17.923 5.712 -38.312 +RFA C54 C54 C CH1 0 -18.927 6.729 -38.873 +RFA C55 C55 C CH1 0 -20.369 6.235 -38.901 +RFA F56 F56 F F 0 -19.439 2.584 -39.389 +RFA F57 F57 F F 0 -17.395 3.379 -38.348 +RFA F58 F58 F F 0 -18.886 7.896 -38.099 +RFA F59 F59 F F 0 -20.952 6.821 -40.032 +RFA N60 N60 N N31 0 -18.080 5.515 -36.844 +RFA C61 C61 C CH1 0 -17.330 6.249 -35.792 +RFA C62 C62 C CH2 0 -19.103 6.042 -33.958 +RFA C63 C63 C CH1 0 -18.320 7.031 -34.856 +RFA C64 C64 C CH2 0 -17.524 8.011 -33.960 +RFA C65 C65 C CH1 0 -16.530 7.210 -33.074 +RFA C66 C66 C CH1 0 -16.344 5.434 -34.874 +RFA C67 C67 C CH2 0 -15.546 6.415 -33.979 +RFA C68 C68 C CH2 0 -17.127 4.453 -33.966 +RFA C69 C69 C CH1 0 -18.109 5.251 -33.064 +RFA C70 C70 C CH2 0 -17.314 6.231 -32.173 +RFA H31 H31 H H 0 -27.272 7.078 -43.515 +RFA H32 H32 H H 0 -27.544 7.587 -42.047 +RFA H41 H41 H H 0 -25.757 8.611 -43.655 +RFA H42 H42 H H 0 -26.218 9.265 -42.301 +RFA H51 H51 H H 0 -26.410 10.863 -44.081 +RFA H61 H61 H H 0 -28.536 11.026 -44.852 +RFA H91 H91 H H 0 -30.779 8.974 -46.827 +RFA H92 H92 H H 0 -30.268 10.405 -46.376 +RFA H101 H101 H H 0 -32.723 9.933 -47.101 +RFA H102 H102 H H 0 -32.283 11.214 -46.282 +RFA H111 H111 H H 0 -34.121 10.142 -45.151 +RFA H121 H121 H H 0 -33.414 8.870 -43.447 +RFA H151 H151 H H 0 -30.452 6.622 -46.109 +RFA H152 H152 H H 0 -31.343 5.328 -45.950 +RFA H161 H161 H H 0 -28.530 5.385 -46.368 +RFA H162 H162 H H 0 -29.598 4.744 -47.342 +RFA H181 H181 H H 0 -29.553 2.475 -44.095 +RFA H119 H119 H H 0 -31.103 4.147 -43.452 +RFA H220 H220 H H 0 -30.030 3.860 -41.613 +RFA H211 H211 H H 0 -27.560 4.484 -42.806 +RFA H212 H212 H H 0 -27.959 3.182 -42.006 +RFA H222 H222 H H 0 -26.995 5.603 -41.056 +RFA H231 H231 H H 0 -27.854 5.499 -38.909 +RFA H232 H232 H H 0 -28.696 4.214 -39.279 +RFA H241 H241 H H 0 -29.260 6.849 -39.879 +RFA H242 H242 H H 0 -30.263 5.706 -39.594 +RFA H271 H271 H H 0 -30.200 10.294 -41.454 +RFA H272 H272 H H 0 -29.350 9.307 -40.570 +RFA H281 H281 H H 0 -30.412 11.126 -39.368 +RFA H282 H282 H H 0 -30.590 9.703 -38.731 +RFA H291 H291 H H 0 -32.509 11.142 -40.160 +RFA H292 H292 H H 0 -32.614 10.679 -38.666 +RFA H301 H301 H H 0 -33.825 9.421 -40.520 +RFA H302 H302 H H 0 -33.385 8.699 -39.192 +RFA H331 H331 H H 0 -33.943 6.344 -39.555 +RFA H332 H332 H H 0 -32.614 5.498 -39.560 +RFA H341 H341 H H 0 -34.792 4.397 -40.169 +RFA H342 H342 H H 0 -33.469 3.924 -40.863 +RFA H351 H351 H H 0 -35.444 5.549 -41.976 +RFA H352 H352 H H 0 -34.956 4.160 -42.515 +RFA H361 H361 H H 0 -34.191 6.335 -43.581 +RFA H362 H362 H H 0 -33.306 5.036 -43.648 +RFA H381 H381 H H 0 -28.154 1.797 -45.945 +RFA H382 H382 H H 0 -27.762 2.871 -47.024 +RFA H383 H383 H H 0 -29.133 2.097 -47.146 +RFA H391 H391 H H 0 -25.766 3.418 -41.052 +RFA H392 H392 H H 0 -26.472 3.216 -39.662 +RFA H440 H440 H H 0 -25.314 5.442 -39.147 +RFA H441 H441 H H 0 -24.389 2.857 -38.604 +RFA H442 H442 H H 0 -22.657 3.567 -37.285 +RFA H443 H443 H H 0 -21.838 3.101 -39.204 +RFA H444 H444 H H 0 -22.847 3.475 -40.960 +RFA H445 H445 H H 0 -23.579 6.122 -40.160 +RFA H550 H550 H H 0 -20.366 4.476 -37.902 +RFA H551 H551 H H 0 -19.423 4.152 -40.555 +RFA H552 H552 H H 0 -17.389 4.522 -39.939 +RFA H553 H553 H H 0 -17.026 6.100 -38.469 +RFA H554 H554 H H 0 -18.656 6.970 -39.805 +RFA H555 H555 H H 0 -20.829 6.612 -38.098 +RFA H601 H601 H H 0 -18.236 4.676 -36.630 +RFA H611 H611 H H 0 -16.778 6.935 -36.261 +RFA H621 H621 H H 0 -19.623 5.416 -34.520 +RFA H622 H622 H H 0 -19.743 6.540 -33.390 +RFA H631 H631 H H 0 -18.955 7.540 -35.409 +RFA H641 H641 H H 0 -18.147 8.525 -33.388 +RFA H642 H642 H H 0 -17.029 8.657 -34.523 +RFA H651 H651 H H 0 -16.016 7.840 -32.504 +RFA H661 H661 H H 0 -15.719 4.926 -35.438 +RFA H671 H671 H H 0 -14.904 5.912 -33.419 +RFA H672 H672 H H 0 -15.028 7.040 -34.545 +RFA H681 H681 H H 0 -16.495 3.939 -33.404 +RFA H682 H682 H H 0 -17.630 3.808 -34.522 +RFA H691 H691 H H 0 -18.614 4.619 -32.489 +RFA H701 H701 H H 0 -17.932 6.731 -31.589 +RFA H702 H702 H H 0 -16.690 5.731 -31.595 loop_ _chem_comp_tree.comp_id @@ -171,333 +173,483 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RFA F59 n/a C55 START -RFA C55 F59 C50 . -RFA H555 C55 . . -RFA C54 C55 C53 . -RFA H554 C54 . . -RFA F58 C54 . . -RFA C53 C54 C52 . -RFA H553 C53 . . -RFA N60 C53 C61 . -RFA H601 N60 . . -RFA C61 N60 C66 . -RFA H611 C61 . . -RFA C66 C61 C68 . -RFA H661 C66 . . -RFA C67 C66 H671 . -RFA H672 C67 . . -RFA H671 C67 . . -RFA C68 C66 C69 . -RFA H681 C68 . . -RFA H682 C68 . . -RFA C69 C68 C62 . -RFA H691 C69 . . -RFA C70 C69 C65 . -RFA H701 C70 . . -RFA H702 C70 . . -RFA C65 C70 C64 . -RFA H651 C65 . . -RFA C64 C65 C63 . -RFA H641 C64 . . -RFA H642 C64 . . -RFA C63 C64 H631 . -RFA H631 C63 . . -RFA C62 C69 H621 . -RFA H622 C62 . . -RFA H621 C62 . . -RFA C52 C53 C51 . -RFA H552 C52 . . -RFA F57 C52 . . -RFA C51 C52 F56 . -RFA H551 C51 . . -RFA F56 C51 . . -RFA C50 C55 C43 . -RFA H550 C50 . . -RFA C43 C50 C44 . -RFA H443 C43 . . -RFA C42 C43 C41 . -RFA H442 C42 . . -RFA F47 C42 . . -RFA C41 C42 F46 . -RFA H441 C41 . . -RFA F46 C41 . . -RFA C44 C43 C45 . -RFA H444 C44 . . -RFA F48 C44 . . -RFA C45 C44 C40 . -RFA H445 C45 . . -RFA F49 C45 . . -RFA C40 C45 C39 . -RFA H440 C40 . . -RFA C39 C40 C22 . -RFA H391 C39 . . -RFA H392 C39 . . -RFA C22 C39 C23 . -RFA H222 C22 . . -RFA C21 C22 H211 . -RFA H212 C21 . . -RFA H211 C21 . . -RFA C23 C22 C24 . -RFA H231 C23 . . -RFA H232 C23 . . -RFA C24 C23 N25 . -RFA H241 C24 . . -RFA H242 C24 . . -RFA N25 C24 RU . -RFA C20 N25 C19 . -RFA H220 C20 . . -RFA C19 C20 N14 . -RFA H119 C19 . . -RFA C18 C19 C17 . -RFA H181 C18 . . -RFA C17 C18 C16 . -RFA C38 C17 H381 . -RFA H383 C38 . . -RFA H382 C38 . . -RFA H381 C38 . . -RFA C16 C17 C15 . -RFA H161 C16 . . -RFA H162 C16 . . -RFA C15 C16 H151 . -RFA H152 C15 . . -RFA H151 C15 . . -RFA N14 C19 . . -RFA RU N25 N13 . -RFA N37 RU C32 . -RFA C36 N37 C35 . -RFA H361 C36 . . -RFA H362 C36 . . -RFA C35 C36 C34 . -RFA H351 C35 . . -RFA H352 C35 . . -RFA C34 C35 C33 . -RFA H341 C34 . . -RFA H342 C34 . . -RFA C33 C34 H331 . -RFA H332 C33 . . -RFA H331 C33 . . -RFA C32 N37 C31 . -RFA C31 C32 N26 . -RFA C30 C31 C29 . -RFA H301 C30 . . -RFA H302 C30 . . -RFA C29 C30 C28 . -RFA H291 C29 . . -RFA H292 C29 . . -RFA C28 C29 C27 . -RFA H281 C28 . . -RFA H282 C28 . . -RFA C27 C28 H271 . -RFA H272 C27 . . -RFA H271 C27 . . -RFA N26 C31 . . -RFA N13 RU C8 . -RFA C12 N13 C11 . -RFA H121 C12 . . -RFA C11 C12 C10 . -RFA H111 C11 . . -RFA C10 C11 C9 . -RFA H101 C10 . . -RFA H102 C10 . . -RFA C9 C10 H91 . -RFA H92 C9 . . -RFA H91 C9 . . -RFA C8 N13 C7 . -RFA C7 C8 C6 . -RFA N2 C7 . . -RFA C6 C7 C5 . -RFA H61 C6 . . -RFA C5 C6 C4 . -RFA H51 C5 . . -RFA C4 C5 C3 . -RFA H41 C4 . . -RFA H42 C4 . . -RFA C3 C4 H31 . -RFA H32 C3 . . -RFA H31 C3 . END -RFA RU N2 . ADD -RFA RU N14 . ADD -RFA RU N26 . ADD -RFA N2 C3 . ADD -RFA C8 C9 . ADD -RFA N14 C15 . ADD -RFA C20 C21 . ADD -RFA N26 C27 . ADD -RFA C32 C33 . ADD -RFA C40 C41 . ADD -RFA C50 C51 . ADD -RFA C61 C63 . ADD -RFA C62 C63 . ADD -RFA C65 C67 . ADD +RFA F59 n/a C55 START +RFA C55 F59 C50 . +RFA H555 C55 . . +RFA C54 C55 C53 . +RFA H554 C54 . . +RFA F58 C54 . . +RFA C53 C54 C52 . +RFA H553 C53 . . +RFA N60 C53 C61 . +RFA H601 N60 . . +RFA C61 N60 C66 . +RFA H611 C61 . . +RFA C66 C61 C68 . +RFA H661 C66 . . +RFA C67 C66 H671 . +RFA H672 C67 . . +RFA H671 C67 . . +RFA C68 C66 C69 . +RFA H681 C68 . . +RFA H682 C68 . . +RFA C69 C68 C62 . +RFA H691 C69 . . +RFA C70 C69 C65 . +RFA H701 C70 . . +RFA H702 C70 . . +RFA C65 C70 C64 . +RFA H651 C65 . . +RFA C64 C65 C63 . +RFA H641 C64 . . +RFA H642 C64 . . +RFA C63 C64 H631 . +RFA H631 C63 . . +RFA C62 C69 H621 . +RFA H622 C62 . . +RFA H621 C62 . . +RFA C52 C53 C51 . +RFA H552 C52 . . +RFA F57 C52 . . +RFA C51 C52 F56 . +RFA H551 C51 . . +RFA F56 C51 . . +RFA C50 C55 C43 . +RFA H550 C50 . . +RFA C43 C50 C44 . +RFA H443 C43 . . +RFA C42 C43 C41 . +RFA H442 C42 . . +RFA F47 C42 . . +RFA C41 C42 F46 . +RFA H441 C41 . . +RFA F46 C41 . . +RFA C44 C43 C45 . +RFA H444 C44 . . +RFA F48 C44 . . +RFA C45 C44 C40 . +RFA H445 C45 . . +RFA F49 C45 . . +RFA C40 C45 C39 . +RFA H440 C40 . . +RFA C39 C40 C22 . +RFA H391 C39 . . +RFA H392 C39 . . +RFA C22 C39 C23 . +RFA H222 C22 . . +RFA C21 C22 H211 . +RFA H212 C21 . . +RFA H211 C21 . . +RFA C23 C22 C24 . +RFA H231 C23 . . +RFA H232 C23 . . +RFA C24 C23 N25 . +RFA H241 C24 . . +RFA H242 C24 . . +RFA N25 C24 RU . +RFA C20 N25 C19 . +RFA H220 C20 . . +RFA C19 C20 N14 . +RFA H119 C19 . . +RFA C18 C19 C17 . +RFA H181 C18 . . +RFA C17 C18 C16 . +RFA C38 C17 H381 . +RFA H383 C38 . . +RFA H382 C38 . . +RFA H381 C38 . . +RFA C16 C17 C15 . +RFA H161 C16 . . +RFA H162 C16 . . +RFA C15 C16 H151 . +RFA H152 C15 . . +RFA H151 C15 . . +RFA N14 C19 . . +RFA RU N25 N13 . +RFA N37 RU C32 . +RFA C36 N37 C35 . +RFA H361 C36 . . +RFA H362 C36 . . +RFA C35 C36 C34 . +RFA H351 C35 . . +RFA H352 C35 . . +RFA C34 C35 C33 . +RFA H341 C34 . . +RFA H342 C34 . . +RFA C33 C34 H331 . +RFA H332 C33 . . +RFA H331 C33 . . +RFA C32 N37 C31 . +RFA C31 C32 N26 . +RFA C30 C31 C29 . +RFA H301 C30 . . +RFA H302 C30 . . +RFA C29 C30 C28 . +RFA H291 C29 . . +RFA H292 C29 . . +RFA C28 C29 C27 . +RFA H281 C28 . . +RFA H282 C28 . . +RFA C27 C28 H271 . +RFA H272 C27 . . +RFA H271 C27 . . +RFA N26 C31 . . +RFA N13 RU C8 . +RFA C12 N13 C11 . +RFA H121 C12 . . +RFA C11 C12 C10 . +RFA H111 C11 . . +RFA C10 C11 C9 . +RFA H101 C10 . . +RFA H102 C10 . . +RFA C9 C10 H91 . +RFA H92 C9 . . +RFA H91 C9 . . +RFA C8 N13 C7 . +RFA C7 C8 C6 . +RFA N2 C7 . . +RFA C6 C7 C5 . +RFA H61 C6 . . +RFA C5 C6 C4 . +RFA H51 C5 . . +RFA C4 C5 C3 . +RFA H41 C4 . . +RFA H42 C4 . . +RFA C3 C4 H31 . +RFA H32 C3 . . +RFA H31 C3 . END +RFA RU N2 . ADD +RFA RU N14 . ADD +RFA RU N26 . ADD +RFA N2 C3 . ADD +RFA C8 C9 . ADD +RFA N14 C15 . ADD +RFA C20 C21 . ADD +RFA N26 C27 . ADD +RFA C32 C33 . ADD +RFA C40 C41 . ADD +RFA C50 C51 . ADD +RFA C61 C63 . ADD +RFA C62 C63 . ADD +RFA C65 C67 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RFA N2 N[6](C[6]C[6]HH)(C[6]C[6]2){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFA C3 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|H<1>,2|C<3>} +RFA C4 C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>} +RFA C5 C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<3>,1|N<2>,2|H<1>} +RFA C6 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|N<2>,2|C<4>,2|H<1>} +RFA C7 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){1|C<3>,2|C<4>,5|H<1>} +RFA C8 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){1|C<4>,2|C<3>,4|H<1>} +RFA C9 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|H<1>,1|N<2>,2|C<3>} +RFA C10 C[6](C[6]C[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,1|N<2>} +RFA C11 C[6](C[6]C[6]HH)(C[6]N[6]H)(H){1|C<3>,2|H<1>} +RFA C12 C[6](C[6]C[6]H)(N[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>} +RFA N13 N[6](C[6]C[6]2)(C[6]C[6]H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFA N14 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +RFA C15 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>} +RFA C16 C[6](C[6]N[6]HH)(C[6]C[6]C)(H)2{1|C<4>,1|H<1>} +RFA C17 C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3){1|C<4>,1|N<2>,3|H<1>} +RFA C18 C[6](C[6]C[6]N[6]H)(C[6]C[6]C)(H){1|N<2>,2|C<4>,3|H<1>} +RFA C19 C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){4|C<4>,4|H<1>} +RFA C20 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,3|C<4>,4|H<1>} +RFA C21 C[6](C[6]C[6]N[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFA C22 C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,1|N<2>,3|H<1>} +RFA C23 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RFA C24 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,3|C<4>} +RFA N25 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +RFA N26 N[6](C[6]C[6]HH)(C[6]C[6]2){1|N<2>,2|C<4>,4|H<1>} +RFA C27 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RFA C28 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>} +RFA C29 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<2>,2|H<1>} +RFA C30 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>} +RFA C31 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){3|C<4>,6|H<1>} +RFA C32 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){3|C<4>,6|H<1>} +RFA C33 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>} +RFA C34 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<2>,2|H<1>} +RFA C35 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>} +RFA C36 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RFA N37 N[6](C[6]C[6]HH)(C[6]C[6]2){1|N<2>,2|C<4>,4|H<1>} +RFA C38 C(C[6]C[6]2)(H)3 +RFA C39 C(C[6]C[6]2H)2(H)2 +RFA C40 C[6](C[6]C[6]FH)2(CC[6]HH)(H){1|C<4>,2|F<1>,2|H<1>} +RFA C41 C[6](C[6]C[6]CH)(C[6]C[6]FH)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFA C42 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,3|H<1>,4|C<4>} +RFA C43 C[6](C[6]C[6]2H)(C[6]C[6]FH)2(H){3|C<4>,4|F<1>,4|H<1>} +RFA C44 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,3|H<1>,4|C<4>} +RFA C45 C[6](C[6]C[6]CH)(C[6]C[6]FH)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFA F46 F(C[6]C[6]2H) +RFA F47 F(C[6]C[6]2H) +RFA F48 F(C[6]C[6]2H) +RFA F49 F(C[6]C[6]2H) +RFA C50 C[6](C[6]C[6]2H)(C[6]C[6]FH)2(H){3|C<4>,4|F<1>,4|H<1>} +RFA C51 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,1|N<3>,3|C<4>,3|H<1>} +RFA C52 C[6](C[6]C[6]FH)(C[6]C[6]HN)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFA C53 C[6](C[6]C[6]FH)2(NC[6,6]H)(H){1|C<4>,2|F<1>,2|H<1>} +RFA C54 C[6](C[6]C[6]FH)(C[6]C[6]HN)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFA C55 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,1|N<3>,3|C<4>,3|H<1>} +RFA F56 F(C[6]C[6]2H) +RFA F57 F(C[6]C[6]2H) +RFA F58 F(C[6]C[6]2H) +RFA F59 F(C[6]C[6]2H) +RFA N60 N(C[6,6]C[3x6]2H)(C[6]C[6]2H)(H) +RFA C61 C[6,6](C[3x6]C[6,6]2H)2(NC[6]H)(H){2|C<4>,8|H<1>} +RFA C62 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFA C63 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +RFA C64 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFA C65 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +RFA C66 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +RFA C67 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFA C68 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFA C69 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +RFA C70 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +RFA H31 H(C[6]C[6]N[6]H) +RFA H32 H(C[6]C[6]N[6]H) +RFA H41 H(C[6]C[6]2H) +RFA H42 H(C[6]C[6]2H) +RFA H51 H(C[6]C[6]2) +RFA H61 H(C[6]C[6]2) +RFA H91 H(C[6]C[6]2H) +RFA H92 H(C[6]C[6]2H) +RFA H101 H(C[6]C[6]2H) +RFA H102 H(C[6]C[6]2H) +RFA H111 H(C[6]C[6]2) +RFA H121 H(C[6]C[6]N[6]) +RFA H151 H(C[6]C[6]N[6]H) +RFA H152 H(C[6]C[6]N[6]H) +RFA H161 H(C[6]C[6]2H) +RFA H162 H(C[6]C[6]2H) +RFA H181 H(C[6]C[6]2) +RFA H119 H(C[6]C[6]2N[6]) +RFA H220 H(C[6]C[6]2N[6]) +RFA H211 H(C[6]C[6]2H) +RFA H212 H(C[6]C[6]2H) +RFA H222 H(C[6]C[6]2C) +RFA H231 H(C[6]C[6]2H) +RFA H232 H(C[6]C[6]2H) +RFA H241 H(C[6]C[6]N[6]H) +RFA H242 H(C[6]C[6]N[6]H) +RFA H271 H(C[6]C[6]N[6]H) +RFA H272 H(C[6]C[6]N[6]H) +RFA H281 H(C[6]C[6]2H) +RFA H282 H(C[6]C[6]2H) +RFA H291 H(C[6]C[6]2H) +RFA H292 H(C[6]C[6]2H) +RFA H301 H(C[6]C[6]2H) +RFA H302 H(C[6]C[6]2H) +RFA H331 H(C[6]C[6]2H) +RFA H332 H(C[6]C[6]2H) +RFA H341 H(C[6]C[6]2H) +RFA H342 H(C[6]C[6]2H) +RFA H351 H(C[6]C[6]2H) +RFA H352 H(C[6]C[6]2H) +RFA H361 H(C[6]C[6]N[6]H) +RFA H362 H(C[6]C[6]N[6]H) +RFA H381 H(CC[6]HH) +RFA H382 H(CC[6]HH) +RFA H383 H(CC[6]HH) +RFA H391 H(CC[6]2H) +RFA H392 H(CC[6]2H) +RFA H440 H(C[6]C[6]2C) +RFA H441 H(C[6]C[6]2F) +RFA H442 H(C[6]C[6]2F) +RFA H443 H(C[6]C[6]3) +RFA H444 H(C[6]C[6]2F) +RFA H445 H(C[6]C[6]2F) +RFA H550 H(C[6]C[6]3) +RFA H551 H(C[6]C[6]2F) +RFA H552 H(C[6]C[6]2F) +RFA H553 H(C[6]C[6]2N) +RFA H554 H(C[6]C[6]2F) +RFA H555 H(C[6]C[6]2F) +RFA H601 H(NC[6,6]C[6]) +RFA H611 H(C[6,6]C[3x6]2N) +RFA H621 H(C[6,6]C[3x6]2H) +RFA H622 H(C[6,6]C[3x6]2H) +RFA H631 H(C[3x6]C[6,6]3) +RFA H641 H(C[6,6]C[3x6]2H) +RFA H642 H(C[6,6]C[3x6]2H) +RFA H651 H(C[3x6]C[6,6]3) +RFA H661 H(C[3x6]C[6,6]3) +RFA H671 H(C[6,6]C[3x6]2H) +RFA H672 H(C[6,6]C[3x6]2H) +RFA H681 H(C[6,6]C[3x6]2H) +RFA H682 H(C[6,6]C[3x6]2H) +RFA H691 H(C[3x6]C[6,6]3) +RFA H701 H(C[6,6]C[3x6]2H) +RFA H702 H(C[6,6]C[3x6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RFA RU N2 single 2.035 0.020 2.035 0.020 -RFA N13 RU single 2.037 0.020 2.037 0.020 -RFA RU N14 single 2.114 0.020 2.114 0.020 -RFA RU N25 single 2.112 0.020 2.112 0.020 -RFA RU N26 single 2.034 0.020 2.034 0.020 -RFA N37 RU single 2.027 0.020 2.027 0.020 -RFA N2 C3 single 1.455 0.020 1.455 0.020 -RFA N2 C7 single 1.330 0.020 1.330 0.020 -RFA C3 C4 single 1.524 0.020 1.524 0.020 -RFA H31 C3 single 1.089 0.010 0.989 0.005 -RFA H32 C3 single 1.089 0.010 0.989 0.005 -RFA C4 C5 single 1.510 0.020 1.510 0.020 -RFA H41 C4 single 1.089 0.010 0.989 0.005 -RFA H42 C4 single 1.089 0.010 0.989 0.005 -RFA C5 C6 double 1.330 0.020 1.330 0.020 -RFA H51 C5 single 1.082 0.013 0.975 0.010 -RFA C6 C7 single 1.475 0.020 1.475 0.020 -RFA H61 C6 single 1.082 0.013 0.975 0.010 -RFA C7 C8 double 1.330 0.020 1.330 0.020 -RFA C8 C9 single 1.510 0.020 1.510 0.020 -RFA C8 N13 single 1.330 0.020 1.330 0.020 -RFA C9 C10 single 1.524 0.020 1.524 0.020 -RFA H91 C9 single 1.089 0.010 0.989 0.005 -RFA H92 C9 single 1.089 0.010 0.989 0.005 -RFA C10 C11 single 1.510 0.020 1.510 0.020 -RFA H101 C10 single 1.089 0.010 0.989 0.005 -RFA H102 C10 single 1.089 0.010 0.989 0.005 -RFA C11 C12 double 1.330 0.020 1.330 0.020 -RFA H111 C11 single 1.082 0.013 0.975 0.010 -RFA C12 N13 single 1.260 0.020 1.260 0.020 -RFA H121 C12 single 1.082 0.013 0.975 0.010 -RFA N14 C15 single 1.469 0.020 1.469 0.020 -RFA N14 C19 single 1.469 0.020 1.469 0.020 -RFA C15 C16 single 1.524 0.020 1.524 0.020 -RFA H151 C15 single 1.089 0.010 0.989 0.005 -RFA H152 C15 single 1.089 0.010 0.989 0.005 -RFA C16 C17 single 1.510 0.020 1.510 0.020 -RFA H161 C16 single 1.089 0.010 0.989 0.005 -RFA H162 C16 single 1.089 0.010 0.989 0.005 -RFA C17 C18 double 1.340 0.020 1.340 0.020 -RFA C38 C17 single 1.500 0.020 1.500 0.020 -RFA C18 C19 single 1.510 0.020 1.510 0.020 -RFA H181 C18 single 1.082 0.013 0.975 0.010 -RFA C19 C20 single 1.524 0.020 1.524 0.020 -RFA H119 C19 single 1.089 0.010 0.989 0.005 -RFA C20 C21 single 1.524 0.020 1.524 0.020 -RFA C20 N25 single 1.469 0.020 1.469 0.020 -RFA H220 C20 single 1.089 0.010 0.989 0.005 -RFA C21 C22 single 1.524 0.020 1.524 0.020 -RFA H211 C21 single 1.089 0.010 0.989 0.005 -RFA H212 C21 single 1.089 0.010 0.989 0.005 -RFA C23 C22 single 1.524 0.020 1.524 0.020 -RFA C22 C39 single 1.524 0.020 1.524 0.020 -RFA H222 C22 single 1.089 0.010 0.989 0.005 -RFA C24 C23 single 1.524 0.020 1.524 0.020 -RFA H231 C23 single 1.089 0.010 0.989 0.005 -RFA H232 C23 single 1.089 0.010 0.989 0.005 -RFA N25 C24 single 1.469 0.020 1.469 0.020 -RFA H241 C24 single 1.089 0.010 0.989 0.005 -RFA H242 C24 single 1.089 0.010 0.989 0.005 -RFA N26 C27 single 1.455 0.020 1.455 0.020 -RFA N26 C31 single 1.330 0.020 1.330 0.020 -RFA C27 C28 single 1.524 0.020 1.524 0.020 -RFA H271 C27 single 1.089 0.010 0.989 0.005 -RFA H272 C27 single 1.089 0.010 0.989 0.005 -RFA C28 C29 single 1.524 0.020 1.524 0.020 -RFA H281 C28 single 1.089 0.010 0.989 0.005 -RFA H282 C28 single 1.089 0.010 0.989 0.005 -RFA C29 C30 single 1.524 0.020 1.524 0.020 -RFA H291 C29 single 1.089 0.010 0.989 0.005 -RFA H292 C29 single 1.089 0.010 0.989 0.005 -RFA C30 C31 single 1.510 0.020 1.510 0.020 -RFA H301 C30 single 1.089 0.010 0.989 0.005 -RFA H302 C30 single 1.089 0.010 0.989 0.005 -RFA C31 C32 double 1.330 0.020 1.330 0.020 -RFA C32 C33 single 1.510 0.020 1.510 0.020 -RFA C32 N37 single 1.330 0.020 1.330 0.020 -RFA C33 C34 single 1.524 0.020 1.524 0.020 -RFA H331 C33 single 1.089 0.010 0.989 0.005 -RFA H332 C33 single 1.089 0.010 0.989 0.005 -RFA C34 C35 single 1.524 0.020 1.524 0.020 -RFA H341 C34 single 1.089 0.010 0.989 0.005 -RFA H342 C34 single 1.089 0.010 0.989 0.005 -RFA C35 C36 single 1.524 0.020 1.524 0.020 -RFA H351 C35 single 1.089 0.010 0.989 0.005 -RFA H352 C35 single 1.089 0.010 0.989 0.005 -RFA C36 N37 single 1.455 0.020 1.455 0.020 -RFA H361 C36 single 1.089 0.010 0.989 0.005 -RFA H362 C36 single 1.089 0.010 0.989 0.005 -RFA H381 C38 single 1.089 0.010 0.989 0.005 -RFA H382 C38 single 1.089 0.010 0.989 0.005 -RFA H383 C38 single 1.089 0.010 0.989 0.005 -RFA C39 C40 single 1.524 0.020 1.524 0.020 -RFA H391 C39 single 1.089 0.010 0.989 0.005 -RFA H392 C39 single 1.089 0.010 0.989 0.005 -RFA C40 C41 single 1.524 0.020 1.524 0.020 -RFA C40 C45 single 1.524 0.020 1.524 0.020 -RFA H440 C40 single 1.089 0.010 0.989 0.005 -RFA C41 C42 single 1.524 0.020 1.524 0.020 -RFA F46 C41 single 1.370 0.020 1.370 0.020 -RFA H441 C41 single 1.089 0.010 0.989 0.005 -RFA C42 C43 single 1.524 0.020 1.524 0.020 -RFA F47 C42 single 1.370 0.020 1.370 0.020 -RFA H442 C42 single 1.089 0.010 0.989 0.005 -RFA C44 C43 single 1.524 0.020 1.524 0.020 -RFA C43 C50 single 1.524 0.020 1.524 0.020 -RFA H443 C43 single 1.089 0.010 0.989 0.005 -RFA C45 C44 single 1.524 0.020 1.524 0.020 -RFA F48 C44 single 1.370 0.020 1.370 0.020 -RFA H444 C44 single 1.089 0.010 0.989 0.005 -RFA F49 C45 single 1.370 0.020 1.370 0.020 -RFA H445 C45 single 1.089 0.010 0.989 0.005 -RFA C50 C51 single 1.524 0.020 1.524 0.020 -RFA C50 C55 single 1.524 0.020 1.524 0.020 -RFA H550 C50 single 1.089 0.010 0.989 0.005 -RFA C51 C52 single 1.524 0.020 1.524 0.020 -RFA F56 C51 single 1.370 0.020 1.370 0.020 -RFA H551 C51 single 1.089 0.010 0.989 0.005 -RFA C52 C53 single 1.524 0.020 1.524 0.020 -RFA F57 C52 single 1.370 0.020 1.370 0.020 -RFA H552 C52 single 1.089 0.010 0.989 0.005 -RFA C53 C54 single 1.524 0.020 1.524 0.020 -RFA N60 C53 single 1.450 0.020 1.450 0.020 -RFA H553 C53 single 1.089 0.010 0.989 0.005 -RFA C54 C55 single 1.524 0.020 1.524 0.020 -RFA F58 C54 single 1.370 0.020 1.370 0.020 -RFA H554 C54 single 1.089 0.010 0.989 0.005 -RFA C55 F59 single 1.370 0.020 1.370 0.020 -RFA H555 C55 single 1.089 0.010 0.989 0.005 -RFA C61 N60 single 1.450 0.020 1.450 0.020 -RFA H601 N60 single 1.036 0.016 0.914 0.007 -RFA C61 C63 single 1.524 0.020 1.524 0.020 -RFA C66 C61 single 1.524 0.020 1.524 0.020 -RFA H611 C61 single 1.089 0.010 0.989 0.005 -RFA C62 C63 single 1.524 0.020 1.524 0.020 -RFA C62 C69 single 1.524 0.020 1.524 0.020 -RFA H621 C62 single 1.089 0.010 0.989 0.005 -RFA H622 C62 single 1.089 0.010 0.989 0.005 -RFA C63 C64 single 1.524 0.020 1.524 0.020 -RFA H631 C63 single 1.089 0.010 0.989 0.005 -RFA C64 C65 single 1.524 0.020 1.524 0.020 -RFA H641 C64 single 1.089 0.010 0.989 0.005 -RFA H642 C64 single 1.089 0.010 0.989 0.005 -RFA C65 C67 single 1.524 0.020 1.524 0.020 -RFA C65 C70 single 1.524 0.020 1.524 0.020 -RFA H651 C65 single 1.089 0.010 0.989 0.005 -RFA C67 C66 single 1.524 0.020 1.524 0.020 -RFA C68 C66 single 1.524 0.020 1.524 0.020 -RFA H661 C66 single 1.089 0.010 0.989 0.005 -RFA H671 C67 single 1.089 0.010 0.989 0.005 -RFA H672 C67 single 1.089 0.010 0.989 0.005 -RFA C69 C68 single 1.524 0.020 1.524 0.020 -RFA H681 C68 single 1.089 0.010 0.989 0.005 -RFA H682 C68 single 1.089 0.010 0.989 0.005 -RFA C70 C69 single 1.524 0.020 1.524 0.020 -RFA H691 C69 single 1.089 0.010 0.989 0.005 -RFA H701 C70 single 1.089 0.010 0.989 0.005 -RFA H702 C70 single 1.089 0.010 0.989 0.005 +RFA RU N2 SING n 2.07 0.06 2.07 0.06 +RFA RU N13 SING n 2.07 0.06 2.07 0.06 +RFA RU N14 SING n 2.07 0.06 2.07 0.06 +RFA RU N25 SING n 2.07 0.06 2.07 0.06 +RFA RU N26 SING n 2.07 0.06 2.07 0.06 +RFA RU N37 SING n 2.07 0.06 2.07 0.06 +RFA N2 C3 SINGLE n 1.461 0.0100 1.461 0.0100 +RFA N2 C7 SINGLE n 1.294 0.0200 1.294 0.0200 +RFA C3 C4 SINGLE n 1.507 0.0128 1.507 0.0128 +RFA C4 C5 SINGLE n 1.464 0.0200 1.464 0.0200 +RFA C5 C6 DOUBLE n 1.340 0.0200 1.340 0.0200 +RFA C6 C7 SINGLE n 1.453 0.0163 1.453 0.0163 +RFA C7 C8 DOUBLE n 1.484 0.0124 1.484 0.0124 +RFA C8 C9 SINGLE n 1.498 0.0100 1.498 0.0100 +RFA C8 N13 SINGLE n 1.301 0.0200 1.301 0.0200 +RFA C9 C10 SINGLE n 1.506 0.0200 1.506 0.0200 +RFA C10 C11 SINGLE n 1.464 0.0200 1.464 0.0200 +RFA C11 C12 DOUBLE n 1.320 0.0100 1.320 0.0100 +RFA C12 N13 SINGLE n 1.336 0.0158 1.336 0.0158 +RFA N14 C15 SINGLE n 1.447 0.0200 1.447 0.0200 +RFA N14 C19 SINGLE n 1.467 0.0200 1.467 0.0200 +RFA C15 C16 SINGLE n 1.507 0.0128 1.507 0.0128 +RFA C16 C17 SINGLE n 1.500 0.0153 1.500 0.0153 +RFA C17 C18 DOUBLE n 1.329 0.0100 1.329 0.0100 +RFA C17 C38 SINGLE n 1.502 0.0100 1.502 0.0100 +RFA C18 C19 SINGLE n 1.499 0.0100 1.499 0.0100 +RFA C19 C20 SINGLE n 1.532 0.0131 1.532 0.0131 +RFA C20 C21 SINGLE n 1.517 0.0115 1.517 0.0115 +RFA C20 N25 SINGLE n 1.467 0.0200 1.467 0.0200 +RFA C21 C22 SINGLE n 1.526 0.0117 1.526 0.0117 +RFA C22 C23 SINGLE n 1.520 0.0100 1.520 0.0100 +RFA C22 C39 SINGLE n 1.525 0.0175 1.525 0.0175 +RFA C23 C24 SINGLE n 1.506 0.0100 1.506 0.0100 +RFA C24 N25 SINGLE n 1.463 0.0200 1.463 0.0200 +RFA N26 C27 SINGLE n 1.462 0.0100 1.462 0.0100 +RFA N26 C31 SINGLE n 1.290 0.0163 1.290 0.0163 +RFA C27 C28 SINGLE n 1.507 0.0194 1.507 0.0194 +RFA C28 C29 SINGLE n 1.458 0.0200 1.458 0.0200 +RFA C29 C30 SINGLE n 1.516 0.0200 1.516 0.0200 +RFA C30 C31 SINGLE n 1.502 0.0100 1.502 0.0100 +RFA C31 C32 DOUBLE n 1.477 0.0137 1.477 0.0137 +RFA C32 C33 SINGLE n 1.502 0.0100 1.502 0.0100 +RFA C32 N37 SINGLE n 1.290 0.0163 1.290 0.0163 +RFA C33 C34 SINGLE n 1.516 0.0200 1.516 0.0200 +RFA C34 C35 SINGLE n 1.458 0.0200 1.458 0.0200 +RFA C35 C36 SINGLE n 1.507 0.0194 1.507 0.0194 +RFA C36 N37 SINGLE n 1.462 0.0100 1.462 0.0100 +RFA C39 C40 SINGLE n 1.525 0.0175 1.525 0.0175 +RFA C40 C41 SINGLE n 1.525 0.0135 1.525 0.0135 +RFA C40 C45 SINGLE n 1.525 0.0135 1.525 0.0135 +RFA C41 C42 SINGLE n 1.511 0.0107 1.511 0.0107 +RFA C41 F46 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C42 C43 SINGLE n 1.532 0.0100 1.532 0.0100 +RFA C42 F47 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C43 C44 SINGLE n 1.532 0.0100 1.532 0.0100 +RFA C43 C50 SINGLE n 1.539 0.0100 1.539 0.0100 +RFA C44 C45 SINGLE n 1.511 0.0107 1.511 0.0107 +RFA C44 F48 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C45 F49 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C50 C51 SINGLE n 1.532 0.0100 1.532 0.0100 +RFA C50 C55 SINGLE n 1.532 0.0100 1.532 0.0100 +RFA C51 C52 SINGLE n 1.511 0.0107 1.511 0.0107 +RFA C51 F56 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C52 C53 SINGLE n 1.520 0.0124 1.520 0.0124 +RFA C52 F57 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C53 C54 SINGLE n 1.520 0.0124 1.520 0.0124 +RFA C53 N60 SINGLE n 1.473 0.0115 1.473 0.0115 +RFA C54 C55 SINGLE n 1.511 0.0107 1.511 0.0107 +RFA C54 F58 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA C55 F59 SINGLE n 1.400 0.0118 1.400 0.0118 +RFA N60 C61 SINGLE n 1.473 0.0115 1.473 0.0115 +RFA C61 C63 SINGLE n 1.540 0.0140 1.540 0.0140 +RFA C61 C66 SINGLE n 1.540 0.0140 1.540 0.0140 +RFA C62 C63 SINGLE n 1.534 0.0100 1.534 0.0100 +RFA C62 C69 SINGLE n 1.532 0.0129 1.532 0.0129 +RFA C63 C64 SINGLE n 1.534 0.0100 1.534 0.0100 +RFA C64 C65 SINGLE n 1.532 0.0129 1.532 0.0129 +RFA C65 C67 SINGLE n 1.532 0.0129 1.532 0.0129 +RFA C65 C70 SINGLE n 1.531 0.0100 1.531 0.0100 +RFA C66 C67 SINGLE n 1.534 0.0100 1.534 0.0100 +RFA C66 C68 SINGLE n 1.534 0.0100 1.534 0.0100 +RFA C68 C69 SINGLE n 1.532 0.0129 1.532 0.0129 +RFA C69 C70 SINGLE n 1.531 0.0100 1.531 0.0100 +RFA C3 H31 SINGLE n 1.092 0.0100 0.980 0.0116 +RFA C3 H32 SINGLE n 1.092 0.0100 0.980 0.0116 +RFA C4 H41 SINGLE n 1.092 0.0100 0.977 0.0200 +RFA C4 H42 SINGLE n 1.092 0.0100 0.977 0.0200 +RFA C5 H51 SINGLE n 1.085 0.0150 0.946 0.0200 +RFA C6 H61 SINGLE n 1.085 0.0150 0.942 0.0156 +RFA C9 H91 SINGLE n 1.092 0.0100 0.982 0.0117 +RFA C9 H92 SINGLE n 1.092 0.0100 0.982 0.0117 +RFA C10 H101 SINGLE n 1.092 0.0100 0.987 0.0200 +RFA C10 H102 SINGLE n 1.092 0.0100 0.987 0.0200 +RFA C11 H111 SINGLE n 1.085 0.0150 0.947 0.0200 +RFA C12 H121 SINGLE n 1.085 0.0150 0.940 0.0200 +RFA C15 H151 SINGLE n 1.092 0.0100 0.977 0.0200 +RFA C15 H152 SINGLE n 1.092 0.0100 0.977 0.0200 +RFA C16 H161 SINGLE n 1.092 0.0100 0.980 0.0190 +RFA C16 H162 SINGLE n 1.092 0.0100 0.980 0.0190 +RFA C18 H181 SINGLE n 1.085 0.0150 0.947 0.0194 +RFA C19 H119 SINGLE n 1.092 0.0100 0.988 0.0200 +RFA C20 H220 SINGLE n 1.092 0.0100 0.987 0.0177 +RFA C21 H211 SINGLE n 1.092 0.0100 0.979 0.0166 +RFA C21 H212 SINGLE n 1.092 0.0100 0.979 0.0166 +RFA C22 H222 SINGLE n 1.092 0.0100 0.984 0.0174 +RFA C23 H231 SINGLE n 1.092 0.0100 0.979 0.0100 +RFA C23 H232 SINGLE n 1.092 0.0100 0.979 0.0100 +RFA C24 H241 SINGLE n 1.092 0.0100 0.957 0.0111 +RFA C24 H242 SINGLE n 1.092 0.0100 0.957 0.0111 +RFA C27 H271 SINGLE n 1.092 0.0100 0.975 0.0100 +RFA C27 H272 SINGLE n 1.092 0.0100 0.975 0.0100 +RFA C28 H281 SINGLE n 1.092 0.0100 0.970 0.0100 +RFA C28 H282 SINGLE n 1.092 0.0100 0.970 0.0100 +RFA C29 H291 SINGLE n 1.092 0.0100 0.973 0.0119 +RFA C29 H292 SINGLE n 1.092 0.0100 0.973 0.0119 +RFA C30 H301 SINGLE n 1.092 0.0100 0.978 0.0164 +RFA C30 H302 SINGLE n 1.092 0.0100 0.978 0.0164 +RFA C33 H331 SINGLE n 1.092 0.0100 0.978 0.0164 +RFA C33 H332 SINGLE n 1.092 0.0100 0.978 0.0164 +RFA C34 H341 SINGLE n 1.092 0.0100 0.973 0.0119 +RFA C34 H342 SINGLE n 1.092 0.0100 0.973 0.0119 +RFA C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +RFA C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +RFA C36 H361 SINGLE n 1.092 0.0100 0.975 0.0100 +RFA C36 H362 SINGLE n 1.092 0.0100 0.975 0.0100 +RFA C38 H381 SINGLE n 1.092 0.0100 0.967 0.0130 +RFA C38 H382 SINGLE n 1.092 0.0100 0.967 0.0130 +RFA C38 H383 SINGLE n 1.092 0.0100 0.967 0.0130 +RFA C39 H391 SINGLE n 1.092 0.0100 0.981 0.0162 +RFA C39 H392 SINGLE n 1.092 0.0100 0.981 0.0162 +RFA C40 H440 SINGLE n 1.092 0.0100 0.984 0.0174 +RFA C41 H441 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C42 H442 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C43 H443 SINGLE n 1.092 0.0100 0.991 0.0163 +RFA C44 H444 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C45 H445 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C50 H550 SINGLE n 1.092 0.0100 0.991 0.0163 +RFA C51 H551 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C52 H552 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C53 H553 SINGLE n 1.092 0.0100 0.989 0.0102 +RFA C54 H554 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA C55 H555 SINGLE n 1.092 0.0100 1.000 0.0100 +RFA N60 H601 SINGLE n 1.018 0.0520 0.874 0.0200 +RFA C61 H611 SINGLE n 1.092 0.0100 0.992 0.0200 +RFA C62 H621 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C62 H622 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C63 H631 SINGLE n 1.092 0.0100 0.984 0.0131 +RFA C64 H641 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C64 H642 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C65 H651 SINGLE n 1.092 0.0100 0.993 0.0179 +RFA C66 H661 SINGLE n 1.092 0.0100 0.984 0.0131 +RFA C67 H671 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C67 H672 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C68 H681 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C68 H682 SINGLE n 1.092 0.0100 0.989 0.0100 +RFA C69 H691 SINGLE n 1.092 0.0100 0.993 0.0179 +RFA C70 H701 SINGLE n 1.092 0.0100 0.985 0.0155 +RFA C70 H702 SINGLE n 1.092 0.0100 0.985 0.0155 loop_ _chem_comp_angle.comp_id @@ -506,336 +658,324 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RFA F59 C55 H555 109.500 3.000 -RFA F59 C55 C54 109.500 3.000 -RFA F59 C55 C50 109.500 3.000 -RFA H555 C55 C54 108.340 3.000 -RFA H555 C55 C50 108.340 3.000 -RFA C54 C55 C50 111.000 3.000 -RFA C55 C54 H554 108.340 3.000 -RFA C55 C54 F58 109.500 3.000 -RFA C55 C54 C53 111.000 3.000 -RFA H554 C54 F58 109.500 3.000 -RFA H554 C54 C53 108.340 3.000 -RFA F58 C54 C53 109.500 3.000 -RFA C54 C53 H553 108.340 3.000 -RFA C54 C53 N60 110.000 3.000 -RFA C54 C53 C52 111.000 3.000 -RFA H553 C53 N60 108.550 3.000 -RFA H553 C53 C52 108.340 3.000 -RFA N60 C53 C52 110.000 3.000 -RFA C53 N60 H601 118.500 3.000 -RFA C53 N60 C61 120.000 3.000 -RFA H601 N60 C61 118.500 3.000 -RFA N60 C61 H611 108.550 3.000 -RFA N60 C61 C66 110.000 3.000 -RFA N60 C61 C63 110.000 3.000 -RFA H611 C61 C66 108.340 3.000 -RFA H611 C61 C63 108.340 3.000 -RFA C66 C61 C63 111.000 3.000 -RFA C61 C66 H661 108.340 3.000 -RFA C61 C66 C67 111.000 3.000 -RFA C61 C66 C68 111.000 3.000 -RFA H661 C66 C67 108.340 3.000 -RFA H661 C66 C68 108.340 3.000 -RFA C67 C66 C68 109.470 3.000 -RFA C66 C67 H672 109.470 3.000 -RFA C66 C67 H671 109.470 3.000 -RFA C66 C67 C65 111.000 3.000 -RFA H672 C67 H671 107.900 3.000 -RFA H672 C67 C65 109.470 3.000 -RFA H671 C67 C65 109.470 3.000 -RFA C66 C68 H681 109.470 3.000 -RFA C66 C68 H682 109.470 3.000 -RFA C66 C68 C69 111.000 3.000 -RFA H681 C68 H682 107.900 3.000 -RFA H681 C68 C69 109.470 3.000 -RFA H682 C68 C69 109.470 3.000 -RFA C68 C69 H691 108.340 3.000 -RFA C68 C69 C70 109.470 3.000 -RFA C68 C69 C62 109.470 3.000 -RFA H691 C69 C70 108.340 3.000 -RFA H691 C69 C62 108.340 3.000 -RFA C70 C69 C62 109.470 3.000 -RFA C69 C70 H701 109.470 3.000 -RFA C69 C70 H702 109.470 3.000 -RFA C69 C70 C65 111.000 3.000 -RFA H701 C70 H702 107.900 3.000 -RFA H701 C70 C65 109.470 3.000 -RFA H702 C70 C65 109.470 3.000 -RFA C70 C65 H651 108.340 3.000 -RFA C70 C65 C64 109.470 3.000 -RFA C70 C65 C67 109.470 3.000 -RFA H651 C65 C64 108.340 3.000 -RFA H651 C65 C67 108.340 3.000 -RFA C64 C65 C67 109.470 3.000 -RFA C65 C64 H641 109.470 3.000 -RFA C65 C64 H642 109.470 3.000 -RFA C65 C64 C63 111.000 3.000 -RFA H641 C64 H642 107.900 3.000 -RFA H641 C64 C63 109.470 3.000 -RFA H642 C64 C63 109.470 3.000 -RFA C64 C63 H631 108.340 3.000 -RFA C64 C63 C61 111.000 3.000 -RFA C64 C63 C62 109.470 3.000 -RFA C61 C63 C62 111.000 3.000 -RFA H631 C63 C61 108.340 3.000 -RFA H631 C63 C62 108.340 3.000 -RFA C69 C62 H622 109.470 3.000 -RFA C69 C62 H621 109.470 3.000 -RFA C69 C62 C63 111.000 3.000 -RFA H622 C62 H621 107.900 3.000 -RFA H622 C62 C63 109.470 3.000 -RFA H621 C62 C63 109.470 3.000 -RFA C53 C52 H552 108.340 3.000 -RFA C53 C52 F57 109.500 3.000 -RFA C53 C52 C51 111.000 3.000 -RFA H552 C52 F57 109.500 3.000 -RFA H552 C52 C51 108.340 3.000 -RFA F57 C52 C51 109.500 3.000 -RFA C52 C51 H551 108.340 3.000 -RFA C52 C51 F56 109.500 3.000 -RFA C52 C51 C50 111.000 3.000 -RFA H551 C51 F56 109.500 3.000 -RFA H551 C51 C50 108.340 3.000 -RFA F56 C51 C50 109.500 3.000 -RFA C55 C50 H550 108.340 3.000 -RFA C55 C50 C43 111.000 3.000 -RFA C55 C50 C51 111.000 3.000 -RFA H550 C50 C43 108.340 3.000 -RFA H550 C50 C51 108.340 3.000 -RFA C43 C50 C51 111.000 3.000 -RFA C50 C43 H443 108.340 3.000 -RFA C50 C43 C42 111.000 3.000 -RFA C50 C43 C44 111.000 3.000 -RFA H443 C43 C42 108.340 3.000 -RFA H443 C43 C44 108.340 3.000 -RFA C42 C43 C44 111.000 3.000 -RFA C43 C42 H442 108.340 3.000 -RFA C43 C42 F47 109.500 3.000 -RFA C43 C42 C41 111.000 3.000 -RFA H442 C42 F47 109.500 3.000 -RFA H442 C42 C41 108.340 3.000 -RFA F47 C42 C41 109.500 3.000 -RFA C42 C41 H441 108.340 3.000 -RFA C42 C41 F46 109.500 3.000 -RFA C42 C41 C40 111.000 3.000 -RFA H441 C41 F46 109.500 3.000 -RFA H441 C41 C40 108.340 3.000 -RFA F46 C41 C40 109.500 3.000 -RFA C43 C44 H444 108.340 3.000 -RFA C43 C44 F48 109.500 3.000 -RFA C43 C44 C45 111.000 3.000 -RFA H444 C44 F48 109.500 3.000 -RFA H444 C44 C45 108.340 3.000 -RFA F48 C44 C45 109.500 3.000 -RFA C44 C45 H445 108.340 3.000 -RFA C44 C45 F49 109.500 3.000 -RFA C44 C45 C40 111.000 3.000 -RFA H445 C45 F49 109.500 3.000 -RFA H445 C45 C40 108.340 3.000 -RFA F49 C45 C40 109.500 3.000 -RFA C45 C40 H440 108.340 3.000 -RFA C45 C40 C39 111.000 3.000 -RFA C45 C40 C41 111.000 3.000 -RFA H440 C40 C39 108.340 3.000 -RFA H440 C40 C41 108.340 3.000 -RFA C39 C40 C41 111.000 3.000 -RFA C40 C39 H391 109.470 3.000 -RFA C40 C39 H392 109.470 3.000 -RFA C40 C39 C22 111.000 3.000 -RFA H391 C39 H392 107.900 3.000 -RFA H391 C39 C22 109.470 3.000 -RFA H392 C39 C22 109.470 3.000 -RFA C39 C22 H222 108.340 3.000 -RFA C39 C22 C21 109.470 3.000 -RFA C39 C22 C23 109.470 3.000 -RFA H222 C22 C21 108.340 3.000 -RFA H222 C22 C23 108.340 3.000 -RFA C21 C22 C23 109.470 3.000 -RFA C22 C21 H212 109.470 3.000 -RFA C22 C21 H211 109.470 3.000 -RFA C22 C21 C20 111.000 3.000 -RFA H212 C21 H211 107.900 3.000 -RFA H212 C21 C20 109.470 3.000 -RFA H211 C21 C20 109.470 3.000 -RFA C22 C23 H231 109.470 3.000 -RFA C22 C23 H232 109.470 3.000 -RFA C22 C23 C24 111.000 3.000 -RFA H231 C23 H232 107.900 3.000 -RFA H231 C23 C24 109.470 3.000 -RFA H232 C23 C24 109.470 3.000 -RFA C23 C24 H241 109.470 3.000 -RFA C23 C24 H242 109.470 3.000 -RFA C23 C24 N25 109.470 3.000 -RFA H241 C24 H242 107.900 3.000 -RFA H241 C24 N25 109.470 3.000 -RFA H242 C24 N25 109.470 3.000 -RFA C24 N25 C20 109.470 3.000 -RFA C24 N25 RU 109.500 3.000 -RFA C20 N25 RU 109.500 3.000 -RFA N25 C20 H220 109.500 3.000 -RFA N25 C20 C19 109.500 3.000 -RFA N25 C20 C21 109.500 3.000 -RFA H220 C20 C19 108.340 3.000 -RFA H220 C20 C21 108.340 3.000 -RFA C19 C20 C21 111.000 3.000 -RFA C20 C19 H119 108.340 3.000 -RFA C20 C19 C18 109.470 3.000 -RFA C20 C19 N14 109.500 3.000 -RFA H119 C19 C18 108.810 3.000 -RFA H119 C19 N14 109.500 3.000 -RFA C18 C19 N14 109.500 3.000 -RFA C19 C18 H181 120.000 3.000 -RFA C19 C18 C17 120.500 3.000 -RFA H181 C18 C17 120.000 3.000 -RFA C18 C17 C38 120.000 3.000 -RFA C18 C17 C16 120.000 3.000 -RFA C38 C17 C16 120.000 3.000 -RFA C17 C38 H383 109.470 3.000 -RFA C17 C38 H382 109.470 3.000 -RFA C17 C38 H381 109.470 3.000 -RFA H383 C38 H382 109.470 3.000 -RFA H383 C38 H381 109.470 3.000 -RFA H382 C38 H381 109.470 3.000 -RFA C17 C16 H161 109.470 3.000 -RFA C17 C16 H162 109.470 3.000 -RFA C17 C16 C15 109.470 3.000 -RFA H161 C16 H162 107.900 3.000 -RFA H161 C16 C15 109.470 3.000 -RFA H162 C16 C15 109.470 3.000 -RFA C16 C15 H152 109.470 3.000 -RFA C16 C15 H151 109.470 3.000 -RFA C16 C15 N14 109.470 3.000 -RFA H152 C15 H151 107.900 3.000 -RFA H152 C15 N14 109.470 3.000 -RFA H151 C15 N14 109.470 3.000 -RFA C19 N14 RU 109.500 3.000 -RFA C19 N14 C15 109.470 3.000 -RFA RU N14 C15 109.500 3.000 -RFA N25 RU N37 90.000 3.000 -RFA N25 RU N13 90.000 3.000 -RFA N25 RU N2 90.000 3.000 -RFA N25 RU N14 90.000 3.000 -RFA N25 RU N26 180.000 3.000 -RFA N37 RU N13 180.000 3.000 -RFA N2 RU N14 180.000 3.000 -RFA N2 RU N26 90.000 3.000 -RFA N14 RU N26 90.000 3.000 -RFA N37 RU N2 90.000 3.000 -RFA N13 RU N2 90.000 3.000 -RFA N37 RU N14 90.000 3.000 -RFA N13 RU N14 90.000 3.000 -RFA N37 RU N26 90.000 3.000 -RFA N13 RU N26 90.000 3.000 -RFA RU N37 C36 120.000 3.000 -RFA RU N37 C32 120.000 3.000 -RFA C36 N37 C32 127.000 3.000 -RFA N37 C36 H361 109.470 3.000 -RFA N37 C36 H362 109.470 3.000 -RFA N37 C36 C35 105.000 3.000 -RFA H361 C36 H362 107.900 3.000 -RFA H361 C36 C35 109.470 3.000 -RFA H362 C36 C35 109.470 3.000 -RFA C36 C35 H351 109.470 3.000 -RFA C36 C35 H352 109.470 3.000 -RFA C36 C35 C34 111.000 3.000 -RFA H351 C35 H352 107.900 3.000 -RFA H351 C35 C34 109.470 3.000 -RFA H352 C35 C34 109.470 3.000 -RFA C35 C34 H341 109.470 3.000 -RFA C35 C34 H342 109.470 3.000 -RFA C35 C34 C33 111.000 3.000 -RFA H341 C34 H342 107.900 3.000 -RFA H341 C34 C33 109.470 3.000 -RFA H342 C34 C33 109.470 3.000 -RFA C34 C33 H332 109.470 3.000 -RFA C34 C33 H331 109.470 3.000 -RFA C34 C33 C32 109.470 3.000 -RFA H332 C33 H331 107.900 3.000 -RFA H332 C33 C32 109.470 3.000 -RFA H331 C33 C32 109.470 3.000 -RFA N37 C32 C31 116.500 3.000 -RFA N37 C32 C33 116.500 3.000 -RFA C31 C32 C33 120.000 3.000 -RFA C32 C31 C30 120.000 3.000 -RFA C32 C31 N26 116.500 3.000 -RFA C30 C31 N26 116.500 3.000 -RFA C31 C30 H301 109.470 3.000 -RFA C31 C30 H302 109.470 3.000 -RFA C31 C30 C29 109.470 3.000 -RFA H301 C30 H302 107.900 3.000 -RFA H301 C30 C29 109.470 3.000 -RFA H302 C30 C29 109.470 3.000 -RFA C30 C29 H291 109.470 3.000 -RFA C30 C29 H292 109.470 3.000 -RFA C30 C29 C28 111.000 3.000 -RFA H291 C29 H292 107.900 3.000 -RFA H291 C29 C28 109.470 3.000 -RFA H292 C29 C28 109.470 3.000 -RFA C29 C28 H281 109.470 3.000 -RFA C29 C28 H282 109.470 3.000 -RFA C29 C28 C27 111.000 3.000 -RFA H281 C28 H282 107.900 3.000 -RFA H281 C28 C27 109.470 3.000 -RFA H282 C28 C27 109.470 3.000 -RFA C28 C27 H272 109.470 3.000 -RFA C28 C27 H271 109.470 3.000 -RFA C28 C27 N26 105.000 3.000 -RFA H272 C27 H271 107.900 3.000 -RFA H272 C27 N26 109.470 3.000 -RFA H271 C27 N26 109.470 3.000 -RFA C31 N26 RU 120.000 3.000 -RFA C31 N26 C27 127.000 3.000 -RFA RU N26 C27 120.000 3.000 -RFA RU N13 C12 120.000 3.000 -RFA RU N13 C8 120.000 3.000 -RFA C12 N13 C8 120.000 3.000 -RFA N13 C12 H121 120.000 3.000 -RFA N13 C12 C11 120.000 3.000 -RFA H121 C12 C11 120.000 3.000 -RFA C12 C11 H111 120.000 3.000 -RFA C12 C11 C10 120.000 3.000 -RFA H111 C11 C10 120.000 3.000 -RFA C11 C10 H101 109.470 3.000 -RFA C11 C10 H102 109.470 3.000 -RFA C11 C10 C9 109.470 3.000 -RFA H101 C10 H102 107.900 3.000 -RFA H101 C10 C9 109.470 3.000 -RFA H102 C10 C9 109.470 3.000 -RFA C10 C9 H92 109.470 3.000 -RFA C10 C9 H91 109.470 3.000 -RFA C10 C9 C8 109.470 3.000 -RFA H92 C9 H91 107.900 3.000 -RFA H92 C9 C8 109.470 3.000 -RFA H91 C9 C8 109.470 3.000 -RFA N13 C8 C7 116.500 3.000 -RFA N13 C8 C9 116.500 3.000 -RFA C7 C8 C9 120.000 3.000 -RFA C8 C7 N2 116.500 3.000 -RFA C8 C7 C6 120.000 3.000 -RFA N2 C7 C6 116.500 3.000 -RFA C7 N2 RU 120.000 3.000 -RFA C7 N2 C3 127.000 3.000 -RFA RU N2 C3 120.000 3.000 -RFA C7 C6 H61 120.000 3.000 -RFA C7 C6 C5 120.000 3.000 -RFA H61 C6 C5 120.000 3.000 -RFA C6 C5 H51 120.000 3.000 -RFA C6 C5 C4 120.000 3.000 -RFA H51 C5 C4 120.000 3.000 -RFA C5 C4 H41 109.470 3.000 -RFA C5 C4 H42 109.470 3.000 -RFA C5 C4 C3 109.470 3.000 -RFA H41 C4 H42 107.900 3.000 -RFA H41 C4 C3 109.470 3.000 -RFA H42 C4 C3 109.470 3.000 -RFA C4 C3 H32 109.470 3.000 -RFA C4 C3 H31 109.470 3.000 -RFA C4 C3 N2 105.000 3.000 -RFA H32 C3 H31 107.900 3.000 -RFA H32 C3 N2 109.470 3.000 -RFA H31 C3 N2 109.470 3.000 +RFA C3 N2 C7 118.677 3.00 +RFA N2 C3 C4 111.943 3.00 +RFA N2 C3 H31 108.747 1.50 +RFA N2 C3 H32 108.747 1.50 +RFA C4 C3 H31 109.822 1.50 +RFA C4 C3 H32 109.822 1.50 +RFA H31 C3 H32 108.110 1.50 +RFA C3 C4 C5 110.905 3.00 +RFA C3 C4 H41 109.796 1.50 +RFA C3 C4 H42 109.796 1.50 +RFA C5 C4 H41 109.138 2.11 +RFA C5 C4 H42 109.138 2.11 +RFA H41 C4 H42 107.785 1.50 +RFA C4 C5 C6 121.400 3.00 +RFA C4 C5 H51 119.100 1.50 +RFA C6 C5 H51 119.499 1.50 +RFA C5 C6 C7 121.186 1.50 +RFA C5 C6 H61 119.258 1.50 +RFA C7 C6 H61 119.556 2.02 +RFA N2 C7 C6 120.848 1.50 +RFA N2 C7 C8 117.237 3.00 +RFA C6 C7 C8 121.915 3.00 +RFA C7 C8 C9 120.717 3.00 +RFA C7 C8 N13 117.421 3.00 +RFA C9 C8 N13 121.861 1.50 +RFA C8 C9 C10 110.612 1.95 +RFA C8 C9 H91 109.102 1.50 +RFA C8 C9 H92 109.102 1.50 +RFA C10 C9 H91 110.000 2.32 +RFA C10 C9 H92 110.000 2.32 +RFA H91 C9 H92 107.762 1.50 +RFA C9 C10 C11 114.506 3.00 +RFA C9 C10 H101 109.893 3.00 +RFA C9 C10 H102 109.893 3.00 +RFA C11 C10 H101 109.231 1.50 +RFA C11 C10 H102 109.231 1.50 +RFA H101 C10 H102 107.975 3.00 +RFA C10 C11 C12 121.667 3.00 +RFA C10 C11 H111 118.406 2.15 +RFA C12 C11 H111 119.927 1.50 +RFA C11 C12 N13 122.646 3.00 +RFA C11 C12 H121 118.472 3.00 +RFA N13 C12 H121 118.881 1.50 +RFA C8 N13 C12 116.876 3.00 +RFA C15 N14 C19 111.133 2.52 +RFA N14 C15 C16 109.396 1.50 +RFA N14 C15 H151 108.644 3.00 +RFA N14 C15 H152 108.644 3.00 +RFA C16 C15 H151 109.822 1.50 +RFA C16 C15 H152 109.822 1.50 +RFA H151 C15 H152 108.110 1.50 +RFA C15 C16 C17 112.013 3.00 +RFA C15 C16 H161 109.796 1.50 +RFA C15 C16 H162 109.796 1.50 +RFA C17 C16 H161 108.781 1.50 +RFA C17 C16 H162 108.781 1.50 +RFA H161 C16 H162 107.732 3.00 +RFA C16 C17 C18 121.736 1.78 +RFA C16 C17 C38 115.236 3.00 +RFA C18 C17 C38 123.028 1.96 +RFA C17 C18 C19 122.740 3.00 +RFA C17 C18 H181 118.662 3.00 +RFA C19 C18 H181 118.598 2.82 +RFA N14 C19 C18 113.561 3.00 +RFA N14 C19 C20 109.378 3.00 +RFA N14 C19 H119 108.335 2.43 +RFA C18 C19 C20 111.831 3.00 +RFA C18 C19 H119 108.545 2.95 +RFA C20 C19 H119 108.654 1.87 +RFA C19 C20 C21 112.583 3.00 +RFA C19 C20 N25 109.378 3.00 +RFA C19 C20 H220 109.196 1.50 +RFA C21 C20 N25 111.943 3.00 +RFA C21 C20 H220 108.939 1.69 +RFA N25 C20 H220 108.335 2.43 +RFA C20 C21 C22 112.203 1.50 +RFA C20 C21 H211 109.153 1.50 +RFA C20 C21 H212 109.153 1.50 +RFA C22 C21 H211 109.154 1.50 +RFA C22 C21 H212 109.154 1.50 +RFA H211 C21 H212 108.004 1.50 +RFA C21 C22 C23 109.566 1.50 +RFA C21 C22 C39 111.879 3.00 +RFA C21 C22 H222 107.539 2.72 +RFA C23 C22 C39 111.879 3.00 +RFA C23 C22 H222 107.539 2.72 +RFA C39 C22 H222 107.709 1.50 +RFA C22 C23 C24 109.541 2.06 +RFA C22 C23 H231 109.154 1.50 +RFA C22 C23 H232 109.154 1.50 +RFA C24 C23 H231 109.382 1.50 +RFA C24 C23 H232 109.382 1.50 +RFA H231 C23 H232 107.941 1.50 +RFA C23 C24 N25 111.177 1.81 +RFA C23 C24 H241 109.419 1.50 +RFA C23 C24 H242 109.419 1.50 +RFA N25 C24 H241 108.644 3.00 +RFA N25 C24 H242 108.644 3.00 +RFA H241 C24 H242 108.110 1.50 +RFA C20 N25 C24 111.133 2.52 +RFA C27 N26 C31 118.677 3.00 +RFA N26 C27 C28 111.829 3.00 +RFA N26 C27 H271 108.747 1.50 +RFA N26 C27 H272 108.747 1.50 +RFA C28 C27 H271 109.642 1.50 +RFA C28 C27 H272 109.642 1.50 +RFA H271 C27 H272 108.110 1.50 +RFA C27 C28 C29 110.773 2.04 +RFA C27 C28 H281 108.527 1.50 +RFA C27 C28 H282 108.527 1.50 +RFA C29 C28 H281 109.441 1.50 +RFA C29 C28 H282 109.441 1.50 +RFA H281 C28 H282 107.996 1.76 +RFA C28 C29 C30 111.674 3.00 +RFA C28 C29 H291 109.593 1.50 +RFA C28 C29 H292 109.593 1.50 +RFA C30 C29 H291 109.554 1.50 +RFA C30 C29 H292 109.554 1.50 +RFA H291 C29 H292 108.037 1.50 +RFA C29 C30 C31 112.816 2.85 +RFA C29 C30 H301 109.217 1.50 +RFA C29 C30 H302 109.217 1.50 +RFA C31 C30 H301 109.102 1.50 +RFA C31 C30 H302 109.102 1.50 +RFA H301 C30 H302 107.762 1.50 +RFA N26 C31 C30 122.351 3.00 +RFA N26 C31 C32 117.177 3.00 +RFA C30 C31 C32 120.473 3.00 +RFA C31 C32 C33 120.473 3.00 +RFA C31 C32 N37 117.177 3.00 +RFA C33 C32 N37 122.351 3.00 +RFA C32 C33 C34 112.816 2.85 +RFA C32 C33 H331 109.102 1.50 +RFA C32 C33 H332 109.102 1.50 +RFA C34 C33 H331 109.217 1.50 +RFA C34 C33 H332 109.217 1.50 +RFA H331 C33 H332 107.762 1.50 +RFA C33 C34 C35 111.674 3.00 +RFA C33 C34 H341 109.554 1.50 +RFA C33 C34 H342 109.554 1.50 +RFA C35 C34 H341 109.593 1.50 +RFA C35 C34 H342 109.593 1.50 +RFA H341 C34 H342 108.037 1.50 +RFA C34 C35 C36 110.773 2.04 +RFA C34 C35 H351 109.441 1.50 +RFA C34 C35 H352 109.441 1.50 +RFA C36 C35 H351 108.527 1.50 +RFA C36 C35 H352 108.527 1.50 +RFA H351 C35 H352 107.996 1.76 +RFA C35 C36 N37 111.829 3.00 +RFA C35 C36 H361 109.642 1.50 +RFA C35 C36 H362 109.642 1.50 +RFA N37 C36 H361 108.747 1.50 +RFA N37 C36 H362 108.747 1.50 +RFA H361 C36 H362 108.110 1.50 +RFA C32 N37 C36 118.677 3.00 +RFA C17 C38 H381 109.586 1.50 +RFA C17 C38 H382 109.586 1.50 +RFA C17 C38 H383 109.586 1.50 +RFA H381 C38 H382 109.274 3.00 +RFA H381 C38 H383 109.274 3.00 +RFA H382 C38 H383 109.274 3.00 +RFA C22 C39 C40 116.483 3.00 +RFA C22 C39 H391 107.696 1.50 +RFA C22 C39 H392 107.696 1.50 +RFA C40 C39 H391 107.985 1.50 +RFA C40 C39 H392 107.985 1.50 +RFA H391 C39 H392 107.221 1.50 +RFA C39 C40 C41 111.923 3.00 +RFA C39 C40 C45 111.923 3.00 +RFA C39 C40 H440 107.275 1.50 +RFA C41 C40 C45 110.144 1.87 +RFA C41 C40 H440 106.995 2.90 +RFA C45 C40 H440 106.995 2.90 +RFA C40 C41 C42 111.528 1.64 +RFA C40 C41 F46 110.524 2.52 +RFA C40 C41 H441 109.306 1.50 +RFA C42 C41 F46 108.740 1.50 +RFA C42 C41 H441 108.962 1.50 +RFA F46 C41 H441 108.886 1.50 +RFA C41 C42 C43 111.528 1.64 +RFA C41 C42 F47 108.740 1.50 +RFA C41 C42 H442 108.962 1.50 +RFA C43 C42 F47 110.524 2.52 +RFA C43 C42 H442 109.306 1.50 +RFA F47 C42 H442 108.886 1.50 +RFA C42 C43 C44 110.144 1.87 +RFA C42 C43 C50 113.115 1.50 +RFA C42 C43 H443 106.995 2.90 +RFA C44 C43 C50 113.115 1.50 +RFA C44 C43 H443 106.995 2.90 +RFA C50 C43 H443 107.576 1.50 +RFA C43 C44 C45 111.528 1.64 +RFA C43 C44 F48 110.524 2.52 +RFA C43 C44 H444 109.306 1.50 +RFA C45 C44 F48 108.740 1.50 +RFA C45 C44 H444 108.962 1.50 +RFA F48 C44 H444 108.886 1.50 +RFA C40 C45 C44 111.528 1.64 +RFA C40 C45 F49 110.524 2.52 +RFA C40 C45 H445 109.306 1.50 +RFA C44 C45 F49 108.740 1.50 +RFA C44 C45 H445 108.962 1.50 +RFA F49 C45 H445 108.886 1.50 +RFA C43 C50 C51 113.115 1.50 +RFA C43 C50 C55 113.115 1.50 +RFA C43 C50 H550 107.576 1.50 +RFA C51 C50 C55 110.144 1.87 +RFA C51 C50 H550 106.995 2.90 +RFA C55 C50 H550 106.995 2.90 +RFA C50 C51 C52 111.528 1.64 +RFA C50 C51 F56 110.524 2.52 +RFA C50 C51 H551 109.306 1.50 +RFA C52 C51 F56 108.740 1.50 +RFA C52 C51 H551 108.962 1.50 +RFA F56 C51 H551 108.886 1.50 +RFA C51 C52 C53 111.173 1.50 +RFA C51 C52 F57 108.740 1.50 +RFA C51 C52 H552 108.962 1.50 +RFA C53 C52 F57 109.405 1.50 +RFA C53 C52 H552 109.340 1.50 +RFA F57 C52 H552 108.886 1.50 +RFA C52 C53 C54 110.616 1.50 +RFA C52 C53 N60 111.209 3.00 +RFA C52 C53 H553 107.704 1.99 +RFA C54 C53 N60 111.209 3.00 +RFA C54 C53 H553 107.704 1.99 +RFA N60 C53 H553 108.115 1.50 +RFA C53 C54 C55 111.173 1.50 +RFA C53 C54 F58 109.405 1.50 +RFA C53 C54 H554 109.340 1.50 +RFA C55 C54 F58 108.740 1.50 +RFA C55 C54 H554 108.962 1.50 +RFA F58 C54 H554 108.886 1.50 +RFA C50 C55 C54 111.528 1.64 +RFA C50 C55 F59 110.524 2.52 +RFA C50 C55 H555 109.306 1.50 +RFA C54 C55 F59 108.740 1.50 +RFA C54 C55 H555 108.962 1.50 +RFA F59 C55 H555 108.886 1.50 +RFA C53 N60 C61 117.690 3.00 +RFA C53 N60 H601 112.405 3.00 +RFA C61 N60 H601 111.632 3.00 +RFA N60 C61 C63 112.924 2.91 +RFA N60 C61 C66 112.924 2.91 +RFA N60 C61 H611 108.178 1.50 +RFA C63 C61 C66 108.684 1.50 +RFA C63 C61 H611 107.782 1.50 +RFA C66 C61 H611 107.782 1.50 +RFA C63 C62 C69 110.017 1.50 +RFA C63 C62 H621 109.666 1.50 +RFA C63 C62 H622 109.666 1.50 +RFA C69 C62 H621 109.753 1.50 +RFA C69 C62 H622 109.753 1.50 +RFA H621 C62 H622 108.202 1.50 +RFA C61 C63 C62 109.584 1.50 +RFA C61 C63 C64 109.584 1.50 +RFA C61 C63 H631 109.541 1.50 +RFA C62 C63 C64 109.248 1.50 +RFA C62 C63 H631 109.497 1.50 +RFA C64 C63 H631 109.497 1.50 +RFA C63 C64 C65 110.017 1.50 +RFA C63 C64 H641 109.666 1.50 +RFA C63 C64 H642 109.666 1.50 +RFA C65 C64 H641 109.753 1.50 +RFA C65 C64 H642 109.753 1.50 +RFA H641 C64 H642 108.202 1.50 +RFA C64 C65 C67 109.647 1.50 +RFA C64 C65 C70 109.647 1.50 +RFA C64 C65 H651 109.507 1.50 +RFA C67 C65 C70 109.647 1.50 +RFA C67 C65 H651 109.507 1.50 +RFA C70 C65 H651 109.507 1.50 +RFA C61 C66 C67 109.584 1.50 +RFA C61 C66 C68 109.584 1.50 +RFA C61 C66 H661 109.541 1.50 +RFA C67 C66 C68 109.248 1.50 +RFA C67 C66 H661 109.497 1.50 +RFA C68 C66 H661 109.497 1.50 +RFA C65 C67 C66 110.017 1.50 +RFA C65 C67 H671 109.753 1.50 +RFA C65 C67 H672 109.753 1.50 +RFA C66 C67 H671 109.666 1.50 +RFA C66 C67 H672 109.666 1.50 +RFA H671 C67 H672 108.202 1.50 +RFA C66 C68 C69 110.017 1.50 +RFA C66 C68 H681 109.666 1.50 +RFA C66 C68 H682 109.666 1.50 +RFA C69 C68 H681 109.753 1.50 +RFA C69 C68 H682 109.753 1.50 +RFA H681 C68 H682 108.202 1.50 +RFA C62 C69 C68 109.647 1.50 +RFA C62 C69 C70 109.647 1.50 +RFA C62 C69 H691 109.507 1.50 +RFA C68 C69 C70 109.647 1.50 +RFA C68 C69 H691 109.507 1.50 +RFA C70 C69 H691 109.507 1.50 +RFA C65 C70 C69 109.536 1.50 +RFA C65 C70 H701 109.753 1.50 +RFA C65 C70 H702 109.753 1.50 +RFA C69 C70 H701 109.753 1.50 +RFA C69 C70 H702 109.753 1.50 +RFA H701 C70 H702 108.202 1.50 +RFA N2 RU N13 90.003 2.689 +RFA N2 RU N14 90.003 2.689 +RFA N2 RU N25 90.003 2.689 +RFA N2 RU N26 90.003 2.689 +RFA N2 RU N37 180.0 3.121 +RFA N13 RU N14 90.003 2.689 +RFA N13 RU N25 180.0 3.121 +RFA N13 RU N26 90.003 2.689 +RFA N13 RU N37 90.003 2.689 +RFA N14 RU N25 90.003 2.689 +RFA N14 RU N26 180.0 3.121 +RFA N14 RU N37 90.003 2.689 +RFA N25 RU N26 90.003 2.689 +RFA N25 RU N37 90.003 2.689 +RFA N26 RU N37 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -847,81 +987,81 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RFA var_1 F59 C55 C54 C53 -60.000 20.000 3 -RFA var_2 C55 C54 C53 C52 -60.000 20.000 3 -RFA var_3 C54 C53 N60 C61 109.935 20.000 3 -RFA var_4 C53 N60 C61 C66 -123.568 20.000 3 -RFA var_5 N60 C61 C63 C64 180.000 20.000 3 -RFA var_6 N60 C61 C66 C68 -60.000 20.000 3 -RFA var_7 C61 C66 C67 C65 60.039 20.000 3 -RFA var_8 C61 C66 C68 C69 -60.000 20.000 3 -RFA var_9 C66 C68 C69 C62 60.000 20.000 3 -RFA var_10 C68 C69 C70 C65 60.033 20.000 3 -RFA var_11 C69 C70 C65 C64 60.013 20.000 3 -RFA var_12 C70 C65 C67 C66 59.992 20.000 3 -RFA var_13 C70 C65 C64 C63 -60.003 20.000 3 -RFA var_14 C65 C64 C63 C61 -60.039 20.000 3 -RFA var_15 C68 C69 C62 C63 -60.000 20.000 3 -RFA var_16 C69 C62 C63 C64 -60.000 20.000 3 -RFA var_17 C54 C53 C52 C51 60.000 20.000 3 -RFA var_18 C53 C52 C51 F56 60.000 20.000 3 -RFA var_19 F59 C55 C50 C43 -60.000 20.000 3 -RFA var_20 C55 C50 C51 C52 60.000 20.000 3 -RFA var_21 C55 C50 C43 C44 -53.353 20.000 3 -RFA var_22 C50 C43 C42 C41 180.000 20.000 3 -RFA var_23 C43 C42 C41 F46 180.000 20.000 3 -RFA var_24 C50 C43 C44 C45 180.000 20.000 3 -RFA var_25 C43 C44 C45 C40 60.000 20.000 3 -RFA var_26 C44 C45 C40 C39 180.000 20.000 3 -RFA var_27 C45 C40 C41 C42 60.000 20.000 3 -RFA var_28 C45 C40 C39 C22 -67.463 20.000 3 -RFA var_29 C40 C39 C22 C23 -171.972 20.000 3 -RFA var_30 C39 C22 C21 C20 180.000 20.000 3 -RFA var_31 C39 C22 C23 C24 180.000 20.000 3 -RFA var_32 C22 C23 C24 N25 -60.000 20.000 3 -RFA var_33 C23 C24 N25 RU 150.000 20.000 1 -RFA var_34 C24 N25 C20 C19 150.000 20.000 1 -RFA var_35 N25 C20 C21 C22 90.000 20.000 3 -RFA var_36 N25 C20 C19 N14 0.000 20.000 3 -RFA var_37 C20 C19 C18 C17 -150.000 20.000 1 -RFA var_38 C19 C18 C17 C16 0.000 20.000 1 -RFA var_39 C18 C17 C38 H381 -0.035 20.000 1 -RFA var_40 C18 C17 C16 C15 30.000 20.000 3 -RFA var_41 C17 C16 C15 N14 0.000 20.000 3 -RFA var_42 C20 C19 N14 RU -60.000 20.000 1 -RFA var_43 C19 N14 C15 C16 -60.000 20.000 1 -RFA var_44 C20 N25 RU N14 0.000 20.000 1 -RFA var_45 C7 N2 RU N13 0.000 20.000 1 -RFA var_46 C19 N14 RU N25 0.000 20.000 1 -RFA var_47 C31 N26 RU N37 0.000 20.000 1 -RFA var_48 C32 N37 RU N26 0.000 20.000 1 -RFA var_49 RU N37 C36 C35 150.000 20.000 1 -RFA var_50 N37 C36 C35 C34 60.000 20.000 3 -RFA var_51 C36 C35 C34 C33 -90.000 20.000 3 -RFA var_52 C35 C34 C33 C32 30.000 20.000 3 -RFA CONST_1 RU N37 C32 C31 0.000 0.000 0 -RFA var_53 N37 C32 C33 C34 0.000 20.000 3 -RFA var_54 N37 C32 C31 N26 0.000 20.000 1 -RFA var_55 C32 C31 C30 C29 -150.000 20.000 3 -RFA var_56 C31 C30 C29 C28 -30.000 20.000 3 -RFA var_57 C30 C29 C28 C27 30.000 20.000 3 -RFA var_58 C29 C28 C27 N26 0.000 20.000 3 -RFA CONST_2 C32 C31 N26 RU 0.000 0.000 0 -RFA var_59 C31 N26 C27 C28 0.000 20.000 1 -RFA var_60 C8 N13 RU N2 0.000 20.000 1 -RFA var_61 RU N13 C12 C11 150.000 20.000 1 -RFA var_62 N13 C12 C11 C10 0.000 20.000 1 -RFA var_63 C12 C11 C10 C9 30.000 20.000 1 -RFA var_64 C11 C10 C9 C8 -60.000 20.000 3 -RFA CONST_3 RU N13 C8 C7 0.000 0.000 0 -RFA var_65 N13 C8 C9 C10 30.000 20.000 3 -RFA var_66 N13 C8 C7 C6 180.000 20.000 1 -RFA CONST_4 C8 C7 N2 RU 0.000 0.000 0 -RFA var_67 C7 N2 C3 C4 30.000 20.000 1 -RFA var_68 C8 C7 C6 C5 150.000 20.000 1 -RFA var_69 C7 C6 C5 C4 0.000 20.000 1 -RFA var_70 C6 C5 C4 C3 60.000 20.000 1 -RFA var_71 C5 C4 C3 N2 -60.000 20.000 3 +RFA sp2_sp3_49 C7 N2 C3 C4 0.000 20.0 6 +RFA sp2_sp2_19 C6 C7 N2 C3 0.000 5.0 1 +RFA sp2_sp2_5 C11 C12 N13 C8 0.000 5.0 1 +RFA sp2_sp3_13 C19 N14 C15 C16 0.000 20.0 6 +RFA sp2_sp3_58 C15 N14 C19 C18 0.000 20.0 6 +RFA sp3_sp3_10 N14 C15 C16 C17 -60.000 10.0 3 +RFA sp2_sp3_19 C38 C17 C16 C15 180.000 20.0 6 +RFA sp2_sp2_7 C16 C17 C18 C19 0.000 5.0 1 +RFA sp2_sp2_10 C38 C17 C18 H181 0.000 5.0 1 +RFA sp2_sp3_61 C16 C17 C38 H381 150.000 20.0 6 +RFA sp2_sp3_22 C17 C18 C19 N14 0.000 20.0 6 +RFA sp3_sp3_307 N14 C19 C20 C21 180.000 10.0 3 +RFA sp3_sp3_22 C19 C20 C21 C22 -60.000 10.0 3 +RFA sp2_sp3_68 C24 N25 C20 C19 120.000 20.0 6 +RFA sp3_sp3_29 C20 C21 C22 C39 60.000 10.0 3 +RFA sp3_sp3_109 N2 C3 C4 C5 -60.000 10.0 3 +RFA sp3_sp3_40 C39 C22 C23 C24 -60.000 10.0 3 +RFA sp3_sp3_316 C21 C22 C39 C40 180.000 10.0 3 +RFA sp3_sp3_46 C22 C23 C24 N25 -60.000 10.0 3 +RFA sp2_sp3_28 C20 N25 C24 C23 0.000 20.0 6 +RFA sp2_sp3_31 C31 N26 C27 C28 0.000 20.0 6 +RFA sp2_sp2_27 C30 C31 N26 C27 0.000 5.0 1 +RFA sp3_sp3_55 N26 C27 C28 C29 -60.000 10.0 3 +RFA sp3_sp3_64 C27 C28 C29 C30 60.000 10.0 3 +RFA sp3_sp3_73 C28 C29 C30 C31 -60.000 10.0 3 +RFA sp2_sp3_34 N26 C31 C30 C29 0.000 20.0 6 +RFA sp2_sp2_29 C30 C31 C32 C33 180.000 5.0 2 +RFA sp2_sp2_32 N26 C31 C32 N37 180.000 5.0 2 +RFA sp2_sp3_52 C6 C5 C4 C3 0.000 20.0 6 +RFA sp2_sp3_43 C31 C32 C33 C34 180.000 20.0 6 +RFA sp2_sp2_33 C33 C32 N37 C36 0.000 5.0 1 +RFA sp3_sp3_82 C32 C33 C34 C35 -60.000 10.0 3 +RFA sp3_sp3_91 C33 C34 C35 C36 60.000 10.0 3 +RFA sp3_sp3_100 C34 C35 C36 N37 -60.000 10.0 3 +RFA sp2_sp3_46 C32 N37 C36 C35 0.000 20.0 6 +RFA sp3_sp3_325 C22 C39 C40 C41 180.000 10.0 3 +RFA sp3_sp3_122 C39 C40 C41 F46 60.000 10.0 3 +RFA sp3_sp3_338 C39 C40 C45 F49 180.000 10.0 3 +RFA sp3_sp3_131 F46 C41 C42 F47 -60.000 10.0 3 +RFA sp2_sp2_11 C4 C5 C6 C7 0.000 5.0 1 +RFA sp2_sp2_14 H51 C5 C6 H61 0.000 5.0 1 +RFA sp3_sp3_139 F47 C42 C43 C44 -60.000 10.0 3 +RFA sp3_sp3_146 C42 C43 C44 F48 60.000 10.0 3 +RFA sp3_sp3_343 C42 C43 C50 C51 180.000 10.0 3 +RFA sp3_sp3_158 F48 C44 C45 F49 60.000 10.0 3 +RFA sp3_sp3_167 C43 C50 C51 F56 60.000 10.0 3 +RFA sp3_sp3_356 C43 C50 C55 F59 180.000 10.0 3 +RFA sp3_sp3_176 F56 C51 C52 F57 -60.000 10.0 3 +RFA sp2_sp2_15 C5 C6 C7 N2 0.000 5.0 1 +RFA sp2_sp2_18 H61 C6 C7 C8 0.000 5.0 1 +RFA sp3_sp3_185 F57 C52 C53 N60 60.000 10.0 3 +RFA sp3_sp3_194 N60 C53 C54 F58 -60.000 10.0 3 +RFA sp3_sp3_362 C52 C53 N60 C61 -60.000 10.0 3 +RFA sp3_sp3_203 F58 C54 C55 F59 60.000 10.0 3 +RFA sp3_sp3_369 C63 C61 N60 C53 60.000 10.0 3 +RFA sp3_sp3_214 N60 C61 C63 C62 180.000 10.0 3 +RFA sp3_sp3_376 N60 C61 C66 C67 60.000 10.0 3 +RFA sp2_sp2_21 C6 C7 C8 C9 180.000 5.0 2 +RFA sp2_sp2_24 N2 C7 C8 N13 180.000 5.0 2 +RFA sp3_sp3_217 C69 C62 C63 C61 -60.000 10.0 3 +RFA sp3_sp3_226 C63 C62 C69 C68 60.000 10.0 3 +RFA sp3_sp3_253 C61 C63 C64 C65 -60.000 10.0 3 +RFA sp3_sp3_262 C63 C64 C65 C67 60.000 10.0 3 +RFA sp3_sp3_271 C64 C65 C67 C66 -60.000 10.0 3 +RFA sp3_sp3_289 C64 C65 C70 C69 -60.000 10.0 3 +RFA sp3_sp3_280 C61 C66 C67 C65 60.000 10.0 3 +RFA sp3_sp3_244 C61 C66 C68 C69 60.000 10.0 3 +RFA sp3_sp3_235 C66 C68 C69 C62 -60.000 10.0 3 +RFA sp3_sp3_298 C62 C69 C70 C65 60.000 10.0 3 +RFA sp2_sp2_25 C9 C8 N13 C12 0.000 5.0 1 +RFA sp2_sp3_4 C7 C8 C9 C10 180.000 20.0 6 +RFA sp3_sp3_1 C11 C10 C9 C8 -60.000 10.0 3 +RFA sp2_sp3_7 C12 C11 C10 C9 0.000 20.0 6 +RFA sp2_sp2_1 C10 C11 C12 N13 0.000 5.0 1 +RFA sp2_sp2_4 H111 C11 C12 H121 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -931,104 +1071,165 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RFA chir_01 N14 RU C15 C19 positiv . . . . . -RFA chir_02 C19 N14 C18 C20 negativ . . . . . -RFA chir_03 C20 C19 C21 N25 negativ . . . . . -RFA chir_04 C22 C21 C23 C39 positiv . . . . . -RFA chir_05 N25 RU C20 C24 positiv . . . . . -RFA chir_06 C40 C39 C41 C45 negativ . . . . . -RFA chir_07 C41 C40 C42 F46 negativ . . . . . -RFA chir_08 C42 C41 C43 F47 positiv . . . . . -RFA chir_09 C43 C42 C44 C50 negativ . . . . . -RFA chir_10 C44 C43 C45 F48 negativ . . . . . -RFA chir_11 C45 C40 C44 F49 positiv . . . . . -RFA chir_12 C50 C43 C51 C55 negativ . . . . . -RFA chir_13 C51 C50 C52 F56 positiv . . . . . -RFA chir_14 C52 C51 C53 F57 positiv . . . . . -RFA chir_15 C53 C52 C54 N60 positiv . . . . . -RFA chir_16 C54 C53 C55 F58 positiv . . . . . -RFA chir_17 C55 C50 C54 F59 negativ . . . . . -RFA chir_18 C61 N60 C63 C66 negativ . . . . . -RFA chir_19 C63 C61 C62 C64 negativ . . . . . -RFA chir_20 C65 C64 C67 C70 positiv . . . . . -RFA chir_21 C66 C61 C67 C68 negativ . . . . . -RFA chir_22 C69 C62 C68 C70 negativ . . . . . -RFA chir_23 RU N37 N13 N25 cross4 N2 N26 N14 . . +RFA chir_1 C19 N14 C20 C18 positive +RFA chir_2 C20 N25 C19 C21 negative +RFA chir_3 C22 C21 C23 C39 negative +RFA chir_4 C40 C41 C45 C39 negative +RFA chir_5 C41 F46 C42 C40 positive +RFA chir_6 C42 F47 C41 C43 negative +RFA chir_7 C43 C42 C44 C50 negative +RFA chir_8 C44 F48 C45 C43 positive +RFA chir_9 C45 F49 C44 C40 positive +RFA chir_10 C50 C51 C55 C43 negative +RFA chir_11 C51 F56 C52 C50 positive +RFA chir_12 C52 F57 C51 C53 negative +RFA chir_13 C53 N60 C52 C54 negative +RFA chir_14 C54 F58 C55 C53 positive +RFA chir_15 C55 F59 C54 C50 positive +RFA chir_16 C61 N60 C63 C66 both +RFA chir_17 C63 C61 C62 C64 both +RFA chir_18 C65 C64 C67 C70 both +RFA chir_19 C66 C61 C67 C68 both +RFA chir_20 C69 C62 C68 C70 both +RFA chir_21 N60 C53 C61 H601 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RFA plan-1 N2 0.020 -RFA plan-1 RU 0.020 -RFA plan-1 C3 0.020 -RFA plan-1 C7 0.020 -RFA plan-2 C5 0.020 -RFA plan-2 C4 0.020 -RFA plan-2 C6 0.020 -RFA plan-2 H51 0.020 -RFA plan-2 H61 0.020 -RFA plan-3 C6 0.020 -RFA plan-3 C5 0.020 -RFA plan-3 C7 0.020 -RFA plan-3 H61 0.020 -RFA plan-3 H51 0.020 -RFA plan-4 C7 0.020 -RFA plan-4 N2 0.020 -RFA plan-4 C6 0.020 -RFA plan-4 C8 0.020 -RFA plan-4 H61 0.020 -RFA plan-5 C8 0.020 -RFA plan-5 C7 0.020 -RFA plan-5 C9 0.020 -RFA plan-5 N13 0.020 -RFA plan-6 C11 0.020 -RFA plan-6 C10 0.020 -RFA plan-6 C12 0.020 -RFA plan-6 H111 0.020 -RFA plan-6 H121 0.020 -RFA plan-7 C12 0.020 -RFA plan-7 C11 0.020 -RFA plan-7 N13 0.020 -RFA plan-7 H121 0.020 -RFA plan-7 H111 0.020 -RFA plan-8 N13 0.020 -RFA plan-8 RU 0.020 -RFA plan-8 C8 0.020 -RFA plan-8 C12 0.020 -RFA plan-8 H121 0.020 -RFA plan-9 C17 0.020 -RFA plan-9 C16 0.020 -RFA plan-9 C18 0.020 -RFA plan-9 C38 0.020 -RFA plan-9 H181 0.020 -RFA plan-10 C18 0.020 -RFA plan-10 C17 0.020 -RFA plan-10 C19 0.020 -RFA plan-10 H181 0.020 -RFA plan-11 N26 0.020 -RFA plan-11 RU 0.020 -RFA plan-11 C27 0.020 -RFA plan-11 C31 0.020 -RFA plan-12 C31 0.020 -RFA plan-12 N26 0.020 -RFA plan-12 C30 0.020 -RFA plan-12 C32 0.020 -RFA plan-13 C32 0.020 -RFA plan-13 C31 0.020 -RFA plan-13 C33 0.020 -RFA plan-13 N37 0.020 -RFA plan-14 N37 0.020 -RFA plan-14 RU 0.020 -RFA plan-14 C32 0.020 -RFA plan-14 C36 0.020 -RFA plan-15 N60 0.020 -RFA plan-15 C53 0.020 -RFA plan-15 C61 0.020 -RFA plan-15 H601 0.020 +RFA plan-1 C4 0.020 +RFA plan-1 C5 0.020 +RFA plan-1 C6 0.020 +RFA plan-1 H51 0.020 +RFA plan-2 C5 0.020 +RFA plan-2 C6 0.020 +RFA plan-2 C7 0.020 +RFA plan-2 H61 0.020 +RFA plan-3 C6 0.020 +RFA plan-3 C7 0.020 +RFA plan-3 C8 0.020 +RFA plan-3 N2 0.020 +RFA plan-4 C7 0.020 +RFA plan-4 C8 0.020 +RFA plan-4 C9 0.020 +RFA plan-4 N13 0.020 +RFA plan-5 C10 0.020 +RFA plan-5 C11 0.020 +RFA plan-5 C12 0.020 +RFA plan-5 H111 0.020 +RFA plan-6 C11 0.020 +RFA plan-6 C12 0.020 +RFA plan-6 H121 0.020 +RFA plan-6 N13 0.020 +RFA plan-7 C16 0.020 +RFA plan-7 C17 0.020 +RFA plan-7 C18 0.020 +RFA plan-7 C38 0.020 +RFA plan-8 C17 0.020 +RFA plan-8 C18 0.020 +RFA plan-8 C19 0.020 +RFA plan-8 H181 0.020 +RFA plan-9 C30 0.020 +RFA plan-9 C31 0.020 +RFA plan-9 C32 0.020 +RFA plan-9 N26 0.020 +RFA plan-10 C31 0.020 +RFA plan-10 C32 0.020 +RFA plan-10 C33 0.020 +RFA plan-10 N37 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RFA ring-1 N2 NO +RFA ring-1 C3 NO +RFA ring-1 C4 NO +RFA ring-1 C5 NO +RFA ring-1 C6 NO +RFA ring-1 C7 NO +RFA ring-2 C8 NO +RFA ring-2 C9 NO +RFA ring-2 C10 NO +RFA ring-2 C11 NO +RFA ring-2 C12 NO +RFA ring-2 N13 NO +RFA ring-3 N14 NO +RFA ring-3 C15 NO +RFA ring-3 C16 NO +RFA ring-3 C17 NO +RFA ring-3 C18 NO +RFA ring-3 C19 NO +RFA ring-4 C20 NO +RFA ring-4 C21 NO +RFA ring-4 C22 NO +RFA ring-4 C23 NO +RFA ring-4 C24 NO +RFA ring-4 N25 NO +RFA ring-5 N26 NO +RFA ring-5 C27 NO +RFA ring-5 C28 NO +RFA ring-5 C29 NO +RFA ring-5 C30 NO +RFA ring-5 C31 NO +RFA ring-6 C32 NO +RFA ring-6 C33 NO +RFA ring-6 C34 NO +RFA ring-6 C35 NO +RFA ring-6 C36 NO +RFA ring-6 N37 NO +RFA ring-7 C40 NO +RFA ring-7 C41 NO +RFA ring-7 C42 NO +RFA ring-7 C43 NO +RFA ring-7 C44 NO +RFA ring-7 C45 NO +RFA ring-8 C50 NO +RFA ring-8 C51 NO +RFA ring-8 C52 NO +RFA ring-8 C53 NO +RFA ring-8 C54 NO +RFA ring-8 C55 NO +RFA ring-9 C61 NO +RFA ring-9 C62 NO +RFA ring-9 C63 NO +RFA ring-9 C66 NO +RFA ring-9 C68 NO +RFA ring-9 C69 NO +RFA ring-10 C61 NO +RFA ring-10 C63 NO +RFA ring-10 C64 NO +RFA ring-10 C65 NO +RFA ring-10 C66 NO +RFA ring-10 C67 NO +RFA ring-11 C62 NO +RFA ring-11 C63 NO +RFA ring-11 C64 NO +RFA ring-11 C65 NO +RFA ring-11 C69 NO +RFA ring-11 C70 NO +RFA ring-12 C65 NO +RFA ring-12 C66 NO +RFA ring-12 C67 NO +RFA ring-12 C68 NO +RFA ring-12 C69 NO +RFA ring-12 C70 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RFA acedrg 290 "dictionary generator" +RFA acedrg_database 12 "data source" +RFA rdkit 2019.09.1 "Chemoinformatics tool" +RFA servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RFA servalcat 0.4.62 'optimization tool' diff --git a/r/RFB.cif b/r/RFB.cif index 6fde34bb66..4d25e0908a 100644 --- a/r/RFB.cif +++ b/r/RFB.cif @@ -7,163 +7,165 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RFB RFB '. ' NON-POLYMER 145 70 . +RFB RFB "LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 144 69 . data_comp_RFB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RFB F59 F F 0.000 0.000 0.000 0.000 -RFB C55 C CH1 0.000 0.152 -0.624 1.244 -RFB H555 H H 0.000 0.307 -1.702 1.096 -RFB C54 C CH1 0.000 1.361 -0.030 1.968 -RFB H554 H H 0.000 1.207 1.048 2.116 -RFB F58 F F 0.000 2.512 -0.235 1.199 -RFB C53 C CH1 0.000 1.528 -0.712 3.327 -RFB H553 H H 0.000 2.397 -0.285 3.847 -RFB N60 N NH1 0.000 1.735 -2.153 3.130 -RFB H601 H H 0.000 1.352 -2.721 2.387 -RFB C61 C CH1 0.000 2.607 -2.608 4.221 -RFB H611 H H 0.000 2.340 -2.081 5.147 -RFB C66 C CH1 0.000 4.065 -2.310 3.866 -RFB H661 H H 0.000 4.193 -1.228 3.722 -RFB C67 C CH2 0.000 4.973 -2.784 5.003 -RFB H672 H H 0.000 4.707 -2.259 5.923 -RFB H671 H H 0.000 6.013 -2.570 4.750 -RFB C68 C CH2 0.000 4.437 -3.045 2.576 -RFB H681 H H 0.000 5.477 -2.831 2.323 -RFB H682 H H 0.000 3.789 -2.705 1.765 -RFB C69 C CH1 0.000 4.257 -4.551 2.778 -RFB H691 H H 0.000 4.524 -5.079 1.851 -RFB C70 C CH2 0.000 5.166 -5.025 3.914 -RFB H701 H H 0.000 6.207 -4.813 3.659 -RFB H702 H H 0.000 5.040 -6.100 4.057 -RFB C65 C CH1 0.000 4.795 -4.290 5.204 -RFB H651 H H 0.000 5.447 -4.630 6.020 -RFB C64 C CH2 0.000 3.337 -4.587 5.559 -RFB H641 H H 0.000 3.073 -4.063 6.480 -RFB H642 H H 0.000 3.210 -5.662 5.704 -RFB C63 C CH1 0.000 2.428 -4.114 4.422 -RFB H631 H H 0.000 1.381 -4.328 4.677 -RFB C62 C CH2 0.000 2.800 -4.849 3.132 -RFB H622 H H 0.000 2.672 -5.924 3.274 -RFB H621 H H 0.000 2.152 -4.511 2.320 -RFB C52 C CH1 0.000 0.270 -0.488 4.168 -RFB H552 H H 0.000 0.115 0.590 4.315 -RFB F57 F F 0.000 0.421 -1.112 5.410 -RFB C51 C CH1 0.000 -0.940 -1.082 3.443 -RFB H551 H H 0.000 -0.786 -2.160 3.295 -RFB F56 F F 0.000 -2.090 -0.877 4.212 -RFB C50 C CH1 0.000 -1.107 -0.400 2.084 -RFB H550 H H 0.000 -1.261 0.678 2.232 -RFB C43 C CH1 0.000 -2.316 -0.994 1.359 -RFB H443 H H 0.000 -2.215 -2.087 1.313 -RFB C42 C CH1 0.000 -3.594 -0.632 2.119 -RFB H442 H H 0.000 -3.541 -1.039 3.139 -RFB F47 F F 0.000 -3.723 0.760 2.179 -RFB C41 C CH1 0.000 -4.804 -1.226 1.395 -RFB H441 H H 0.000 -5.721 -0.967 1.942 -RFB F46 F F 0.000 -4.674 -2.618 1.336 -RFB C44 C CH1 0.000 -2.390 -0.428 -0.060 -RFB H444 H H 0.000 -1.472 -0.688 -0.606 -RFB F48 F F 0.000 -2.518 0.964 -0.001 -RFB C45 C CH1 0.000 -3.599 -1.022 -0.784 -RFB H445 H H 0.000 -3.651 -0.616 -1.803 -RFB F49 F F 0.000 -3.469 -2.414 -0.843 -RFB C40 C CH1 0.000 -4.877 -0.660 -0.024 -RFB H440 H H 0.000 -4.978 0.434 0.022 -RFB C39 C CH2 0.000 -6.087 -1.254 -0.749 -RFB H391 H H 0.000 -6.985 -1.089 -0.151 -RFB H392 H H 0.000 -5.936 -2.326 -0.888 -RFB C22 C CH1 0.000 -6.248 -0.578 -2.112 -RFB H222 H H 0.000 -5.307 -0.662 -2.673 -RFB C21 C CH2 0.000 -6.589 0.906 -1.910 -RFB H212 H H 0.000 -6.604 1.420 -2.873 -RFB H211 H H 0.000 -5.848 1.375 -1.259 -RFB C23 C CH2 0.000 -7.366 -1.270 -2.893 -RFB H231 H H 0.000 -7.173 -2.344 -2.918 -RFB H232 H H 0.000 -7.384 -0.880 -3.913 -RFB C24 C CH2 0.000 -8.720 -1.008 -2.221 -RFB H241 H H 0.000 -8.703 -1.374 -1.192 -RFB H242 H H 0.000 -9.515 -1.514 -2.773 -RFB N25 N NT 0.000 -8.965 0.436 -2.222 -RFB C20 C CH1 0.000 -7.963 0.995 -1.263 -RFB H220 H H 0.000 -7.976 0.416 -0.329 -RFB C19 C CH1 0.000 -8.431 2.406 -0.999 -RFB H119 H H 0.000 -8.532 2.929 -1.961 -RFB C18 C C1 0.000 -7.583 3.240 -0.087 -RFB H181 H H 0.000 -6.602 2.935 0.236 -RFB C17 C C 0.000 -8.135 4.381 0.291 -RFB C38 C CH3 0.000 -7.373 5.305 1.212 -RFB H383 H H 0.000 -7.225 6.240 0.735 -RFB H382 H H 0.000 -7.923 5.450 2.106 -RFB H381 H H 0.000 -6.431 4.878 1.445 -RFB C16 C CH2 0.000 -9.505 4.787 -0.174 -RFB H161 H H 0.000 -9.363 5.518 -0.973 -RFB H162 H H 0.000 -9.997 5.268 0.674 -RFB C15 C CH2 0.000 -10.371 3.636 -0.682 -RFB H152 H H 0.000 -10.468 3.719 -1.766 -RFB H151 H H 0.000 -11.359 3.708 -0.223 -RFB N14 N NT 0.000 -9.767 2.353 -0.342 -RFB RU RU RU 2.000 -10.837 0.791 -1.289 -RFB N37 N N 0.000 -11.433 2.028 -2.786 -RFB C36 C CH2 0.000 -10.679 2.288 -4.025 -RFB H361 H H 0.000 -10.812 1.457 -4.721 -RFB H362 H H 0.000 -9.618 2.403 -3.797 -RFB C35 C CH2 0.000 -11.210 3.577 -4.658 -RFB H351 H H 0.000 -10.771 3.715 -5.649 -RFB H352 H H 0.000 -10.960 4.433 -4.028 -RFB C34 C CH2 0.000 -12.734 3.462 -4.785 -RFB H341 H H 0.000 -12.995 2.493 -5.216 -RFB H342 H H 0.000 -13.111 4.259 -5.428 -RFB C33 C CH2 0.000 -13.357 3.587 -3.395 -RFB H332 H H 0.000 -14.425 3.362 -3.445 -RFB H331 H H 0.000 -13.218 4.601 -3.016 -RFB C32 C C 0.000 -12.666 2.589 -2.456 -RFB C31 C C 0.000 -13.247 2.246 -1.326 -RFB C30 C CH2 0.000 -14.620 2.836 -0.973 -RFB H301 H H 0.000 -15.411 2.282 -1.482 -RFB H302 H H 0.000 -14.666 3.887 -1.267 -RFB C29 C CH2 0.000 -14.808 2.720 0.542 -RFB H291 H H 0.000 -15.817 3.036 0.817 -RFB H292 H H 0.000 -14.078 3.348 1.057 -RFB C28 C CH2 0.000 -14.601 1.255 0.946 -RFB H281 H H 0.000 -15.162 0.603 0.274 -RFB H282 H H 0.000 -14.944 1.101 1.971 -RFB C27 C CH2 0.000 -13.109 0.927 0.851 -RFB H272 H H 0.000 -12.965 -0.150 0.957 -RFB H271 H H 0.000 -12.570 1.445 1.646 -RFB N26 N N 0.000 -12.598 1.366 -0.459 -RFB N13 N N 0.000 -10.422 -0.536 0.184 -RFB C12 C C1 0.000 -9.763 -0.297 1.385 -RFB H121 H H 0.000 -9.656 0.707 1.759 -RFB C11 C C1 0.000 -9.270 -1.321 2.064 -RFB H111 H H 0.000 -8.792 -1.150 3.014 -RFB C10 C CH2 0.000 -9.370 -2.724 1.521 -RFB H101 H H 0.000 -9.255 -3.433 2.343 -RFB H102 H H 0.000 -8.572 -2.881 0.792 -RFB C9 C CH2 0.000 -10.730 -2.938 0.845 -RFB H92 H H 0.000 -11.534 -2.915 1.583 -RFB H91 H H 0.000 -10.750 -3.893 0.316 -RFB C8 C C 0.000 -10.919 -1.792 -0.157 -RFB C7 C C 0.000 -11.541 -1.947 -1.310 -RFB N2 N N 0.000 -11.674 -0.831 -2.160 -RFB C6 C C1 0.000 -12.124 -3.243 -1.778 -RFB H61 H H 0.000 -12.377 -4.026 -1.084 -RFB C5 C C1 0.000 -12.318 -3.389 -3.091 -RFB H51 H H 0.000 -12.734 -4.310 -3.464 -RFB C4 C CH2 0.000 -11.964 -2.291 -4.062 -RFB H41 H H 0.000 -12.512 -2.446 -4.993 -RFB H42 H H 0.000 -10.891 -2.322 -4.262 -RFB C3 C CH2 0.000 -12.337 -0.923 -3.469 -RFB H32 H H 0.000 -13.418 -0.840 -3.337 -RFB H31 H H 0.000 -11.987 -0.114 -4.113 +RFB RU RU RU RU 6.00 6.285 1.422 -17.791 +RFB N2 N2 N NRD6 -1 5.057 0.381 -16.482 +RFB C3 C3 C CH2 0 3.616 0.128 -16.386 +RFB C4 C4 C CH2 0 3.239 -1.333 -16.222 +RFB C5 C5 C CR16 0 4.288 -2.171 -15.588 +RFB C6 C6 C CR16 0 5.554 -1.727 -15.420 +RFB C7 C7 C CR6 0 5.931 -0.373 -15.834 +RFB C8 C8 C CR6 0 7.283 0.201 -15.580 +RFB C9 C9 C CH2 0 7.928 0.158 -14.220 +RFB C10 C10 C CH2 0 9.446 0.293 -14.298 +RFB C11 C11 C CR16 0 9.981 0.816 -15.574 +RFB C12 C12 C CR16 0 9.204 1.011 -16.628 +RFB N13 N13 N NRD6 -1 7.873 0.784 -16.619 +RFB N14 N14 N NRD6 -1 4.717 2.130 -18.904 +RFB C15 C15 C CH2 0 4.223 1.693 -20.229 +RFB C16 C16 C CH2 0 2.753 1.349 -20.136 +RFB C17 C17 C CR6 0 1.983 2.302 -19.240 +RFB C18 C18 C CR16 0 2.594 3.269 -18.546 +RFB C19 C19 C CH1 0 4.092 3.414 -18.415 +RFB C20 C20 C CH1 0 4.748 3.987 -17.118 +RFB C21 C21 C CH2 0 3.884 4.341 -15.896 +RFB C22 C22 C CH1 0 4.288 3.642 -14.584 +RFB C23 C23 C CH2 0 5.771 3.867 -14.282 +RFB C24 C24 C CH2 0 6.664 3.683 -15.489 +RFB N25 N25 N NRD6 -1 5.944 3.158 -16.690 +RFB N26 N26 N NRD6 -1 6.509 -0.269 -19.000 +RFB C27 C27 C CH2 0 5.858 -1.566 -19.229 +RFB C28 C28 C CH2 0 6.703 -2.565 -20.015 +RFB C29 C29 C CH2 0 8.152 -2.447 -19.739 +RFB C30 C30 C CH2 0 8.690 -1.008 -19.798 +RFB C31 C31 C CR6 0 7.636 0.049 -19.578 +RFB C32 C32 C CR6 0 7.807 1.475 -19.974 +RFB C33 C33 C CH2 0 8.176 1.879 -21.381 +RFB C34 C34 C CH2 0 8.412 3.384 -21.578 +RFB C35 C35 C CH2 0 8.858 4.089 -20.358 +RFB C36 C36 C CH2 0 7.994 3.775 -19.142 +RFB N37 N37 N NRD6 -1 7.606 2.364 -19.033 +RFB C38 C38 C CH3 0 0.489 2.102 -19.228 +RFB C39 C39 C CH2 0 3.327 4.009 -13.407 +RFB C40 C40 C CH1 0 2.580 2.869 -12.620 +RFB C41 C41 C CH1 0 3.357 2.357 -11.376 +RFB C42 C42 C CH1 0 2.760 2.747 -10.028 +RFB C43 C43 C CH1 0 1.923 4.053 -10.059 +RFB C44 C44 C CH1 0 0.775 3.966 -11.103 +RFB C45 C45 C CH1 0 1.073 3.080 -12.308 +RFB F46 F46 F F 0 3.424 0.959 -11.441 +RFB F47 F47 F F 0 1.999 1.661 -9.568 +RFB F48 F48 F F 0 -0.413 3.491 -10.534 +RFB F49 F49 F F 0 0.411 3.628 -13.416 +RFB C50 C50 C CH1 0 1.592 4.667 -8.653 +RFB C51 C51 C CH1 0 0.869 6.039 -8.689 +RFB C52 C52 C CH1 0 0.777 6.757 -7.345 +RFB C53 C53 C CH1 0 0.936 5.841 -6.118 +RFB C54 C54 C CH1 0 0.370 4.436 -6.371 +RFB C55 C55 C CH1 0 0.955 3.730 -7.589 +RFB F56 F56 F F 0 1.518 6.901 -9.586 +RFB F57 F57 F F 0 1.766 7.750 -7.299 +RFB F58 F58 F F 0 0.619 3.637 -5.247 +RFB F59 F59 F F 0 -0.072 2.949 -8.136 +RFB N60 N60 N N31 0 2.324 5.771 -5.584 +RFB C61 C61 C CH1 0 2.682 6.069 -4.174 +RFB C62 C62 C CH2 0 5.231 5.806 -4.336 +RFB C63 C63 C CH1 0 3.940 5.269 -3.669 +RFB C64 C64 C CH2 0 4.066 5.421 -2.133 +RFB C65 C65 C CH1 0 4.255 6.922 -1.774 +RFB C66 C66 C CH1 0 2.906 7.585 -3.815 +RFB C67 C67 C CH2 0 3.032 7.739 -2.278 +RFB C68 C68 C CH2 0 4.199 8.118 -4.481 +RFB C69 C69 C CH1 0 5.420 7.304 -3.971 +RFB C70 C70 C CH2 0 5.543 7.455 -2.439 +RFB H31 H31 H H 0 3.190 0.481 -17.195 +RFB H32 H32 H H 0 3.267 0.637 -15.624 +RFB H41 H41 H H 0 3.033 -1.713 -17.098 +RFB H42 H42 H H 0 2.429 -1.398 -15.679 +RFB H51 H51 H H 0 4.061 -3.041 -15.294 +RFB H61 H61 H H 0 6.191 -2.288 -15.012 +RFB H91 H91 H H 0 7.702 -0.690 -13.780 +RFB H92 H92 H H 0 7.561 0.884 -13.670 +RFB H101 H101 H H 0 9.844 -0.593 -14.125 +RFB H102 H102 H H 0 9.743 0.882 -13.563 +RFB H111 H111 H H 0 10.907 1.007 -15.629 +RFB H121 H121 H H 0 9.605 1.328 -17.417 +RFB H151 H151 H H 0 4.721 0.918 -20.536 +RFB H152 H152 H H 0 4.354 2.409 -20.884 +RFB H161 H161 H H 0 2.651 0.437 -19.789 +RFB H162 H162 H H 0 2.357 1.365 -21.034 +RFB H181 H181 H H 0 2.041 3.907 -18.116 +RFB H119 H119 H H 0 4.288 4.082 -19.120 +RFB H220 H220 H H 0 5.173 4.839 -17.385 +RFB H211 H211 H H 0 2.951 4.126 -16.076 +RFB H212 H212 H H 0 3.934 5.310 -15.759 +RFB H222 H222 H H 0 4.192 2.675 -14.747 +RFB H231 H231 H H 0 6.048 3.242 -13.582 +RFB H232 H232 H H 0 5.892 4.774 -13.935 +RFB H241 H241 H H 0 7.370 3.078 -15.266 +RFB H242 H242 H H 0 7.063 4.523 -15.717 +RFB H271 H271 H H 0 5.024 -1.408 -19.707 +RFB H272 H272 H H 0 5.633 -1.952 -18.363 +RFB H281 H281 H H 0 6.543 -2.424 -20.961 +RFB H282 H282 H H 0 6.405 -3.461 -19.793 +RFB H291 H291 H H 0 8.638 -2.990 -20.384 +RFB H292 H292 H H 0 8.335 -2.815 -18.857 +RFB H301 H301 H H 0 9.109 -0.866 -20.670 +RFB H302 H302 H H 0 9.386 -0.903 -19.119 +RFB H331 H331 H H 0 7.462 1.592 -21.985 +RFB H332 H332 H H 0 8.988 1.400 -21.642 +RFB H341 H341 H H 0 7.588 3.793 -21.895 +RFB H342 H342 H H 0 9.082 3.507 -22.273 +RFB H351 H351 H H 0 8.835 5.047 -20.513 +RFB H352 H352 H H 0 9.774 3.841 -20.158 +RFB H361 H361 H H 0 7.182 4.313 -19.178 +RFB H362 H362 H H 0 8.478 4.023 -18.332 +RFB H381 H381 H H 0 0.107 2.524 -18.445 +RFB H382 H382 H H 0 0.281 1.157 -19.199 +RFB H383 H383 H H 0 0.102 2.492 -20.023 +RFB H391 H391 H H 0 2.647 4.619 -13.765 +RFB H392 H392 H H 0 3.841 4.536 -12.756 +RFB H440 H440 H H 0 2.551 2.087 -13.217 +RFB H441 H441 H H 0 4.294 2.705 -11.407 +RFB H442 H442 H H 0 3.520 2.877 -9.389 +RFB H443 H443 H H 0 2.542 4.706 -10.481 +RFB H444 H444 H H 0 0.598 4.888 -11.448 +RFB H445 H445 H H 0 0.665 2.182 -12.136 +RFB H550 H550 H H 0 2.477 4.877 -8.252 +RFB H551 H551 H H 0 -0.064 5.902 -9.022 +RFB H552 H552 H H 0 -0.116 7.205 -7.292 +RFB H553 H553 H H 0 0.363 6.237 -5.416 +RFB H554 H554 H H 0 -0.621 4.503 -6.489 +RFB H555 H555 H H 0 1.665 3.107 -7.260 +RFB H601 H601 H H 0 2.925 6.052 -6.163 +RFB H611 H611 H H 0 1.912 5.759 -3.621 +RFB H621 H621 H H 0 5.168 5.704 -5.318 +RFB H622 H622 H H 0 6.011 5.282 -4.027 +RFB H631 H631 H H 0 3.831 4.317 -3.893 +RFB H641 H641 H H 0 4.839 4.896 -1.806 +RFB H642 H642 H H 0 3.253 5.069 -1.692 +RFB H651 H651 H H 0 4.330 7.017 -0.789 +RFB H661 H661 H H 0 2.138 8.112 -4.131 +RFB H671 H671 H H 0 3.144 8.693 -2.044 +RFB H672 H672 H H 0 2.206 7.414 -1.839 +RFB H681 H681 H H 0 4.318 9.076 -4.265 +RFB H682 H682 H H 0 4.127 8.036 -5.465 +RFB H691 H691 H H 0 6.247 7.646 -4.402 +RFB H701 H701 H H 0 6.325 6.950 -2.112 +RFB H702 H702 H H 0 5.676 8.404 -2.203 loop_ _chem_comp_tree.comp_id @@ -171,333 +173,483 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RFB F59 n/a C55 START -RFB C55 F59 C50 . -RFB H555 C55 . . -RFB C54 C55 C53 . -RFB H554 C54 . . -RFB F58 C54 . . -RFB C53 C54 C52 . -RFB H553 C53 . . -RFB N60 C53 C61 . -RFB H601 N60 . . -RFB C61 N60 C66 . -RFB H611 C61 . . -RFB C66 C61 C68 . -RFB H661 C66 . . -RFB C67 C66 H671 . -RFB H672 C67 . . -RFB H671 C67 . . -RFB C68 C66 C69 . -RFB H681 C68 . . -RFB H682 C68 . . -RFB C69 C68 C62 . -RFB H691 C69 . . -RFB C70 C69 C65 . -RFB H701 C70 . . -RFB H702 C70 . . -RFB C65 C70 C64 . -RFB H651 C65 . . -RFB C64 C65 C63 . -RFB H641 C64 . . -RFB H642 C64 . . -RFB C63 C64 H631 . -RFB H631 C63 . . -RFB C62 C69 H621 . -RFB H622 C62 . . -RFB H621 C62 . . -RFB C52 C53 C51 . -RFB H552 C52 . . -RFB F57 C52 . . -RFB C51 C52 F56 . -RFB H551 C51 . . -RFB F56 C51 . . -RFB C50 C55 C43 . -RFB H550 C50 . . -RFB C43 C50 C44 . -RFB H443 C43 . . -RFB C42 C43 C41 . -RFB H442 C42 . . -RFB F47 C42 . . -RFB C41 C42 F46 . -RFB H441 C41 . . -RFB F46 C41 . . -RFB C44 C43 C45 . -RFB H444 C44 . . -RFB F48 C44 . . -RFB C45 C44 C40 . -RFB H445 C45 . . -RFB F49 C45 . . -RFB C40 C45 C39 . -RFB H440 C40 . . -RFB C39 C40 C22 . -RFB H391 C39 . . -RFB H392 C39 . . -RFB C22 C39 C23 . -RFB H222 C22 . . -RFB C21 C22 H211 . -RFB H212 C21 . . -RFB H211 C21 . . -RFB C23 C22 C24 . -RFB H231 C23 . . -RFB H232 C23 . . -RFB C24 C23 N25 . -RFB H241 C24 . . -RFB H242 C24 . . -RFB N25 C24 RU . -RFB C20 N25 C19 . -RFB H220 C20 . . -RFB C19 C20 N14 . -RFB H119 C19 . . -RFB C18 C19 C17 . -RFB H181 C18 . . -RFB C17 C18 C16 . -RFB C38 C17 H381 . -RFB H383 C38 . . -RFB H382 C38 . . -RFB H381 C38 . . -RFB C16 C17 C15 . -RFB H161 C16 . . -RFB H162 C16 . . -RFB C15 C16 H151 . -RFB H152 C15 . . -RFB H151 C15 . . -RFB N14 C19 . . -RFB RU N25 N13 . -RFB N37 RU C32 . -RFB C36 N37 C35 . -RFB H361 C36 . . -RFB H362 C36 . . -RFB C35 C36 C34 . -RFB H351 C35 . . -RFB H352 C35 . . -RFB C34 C35 C33 . -RFB H341 C34 . . -RFB H342 C34 . . -RFB C33 C34 H331 . -RFB H332 C33 . . -RFB H331 C33 . . -RFB C32 N37 C31 . -RFB C31 C32 N26 . -RFB C30 C31 C29 . -RFB H301 C30 . . -RFB H302 C30 . . -RFB C29 C30 C28 . -RFB H291 C29 . . -RFB H292 C29 . . -RFB C28 C29 C27 . -RFB H281 C28 . . -RFB H282 C28 . . -RFB C27 C28 H271 . -RFB H272 C27 . . -RFB H271 C27 . . -RFB N26 C31 . . -RFB N13 RU C8 . -RFB C12 N13 C11 . -RFB H121 C12 . . -RFB C11 C12 C10 . -RFB H111 C11 . . -RFB C10 C11 C9 . -RFB H101 C10 . . -RFB H102 C10 . . -RFB C9 C10 H91 . -RFB H92 C9 . . -RFB H91 C9 . . -RFB C8 N13 C7 . -RFB C7 C8 C6 . -RFB N2 C7 . . -RFB C6 C7 C5 . -RFB H61 C6 . . -RFB C5 C6 C4 . -RFB H51 C5 . . -RFB C4 C5 C3 . -RFB H41 C4 . . -RFB H42 C4 . . -RFB C3 C4 H31 . -RFB H32 C3 . . -RFB H31 C3 . END -RFB RU N2 . ADD -RFB RU N14 . ADD -RFB RU N26 . ADD -RFB N2 C3 . ADD -RFB C8 C9 . ADD -RFB N14 C15 . ADD -RFB C20 C21 . ADD -RFB N26 C27 . ADD -RFB C32 C33 . ADD -RFB C40 C41 . ADD -RFB C50 C51 . ADD -RFB C61 C63 . ADD -RFB C62 C63 . ADD -RFB C65 C67 . ADD +RFB F59 n/a C55 START +RFB C55 F59 C50 . +RFB H555 C55 . . +RFB C54 C55 C53 . +RFB H554 C54 . . +RFB F58 C54 . . +RFB C53 C54 C52 . +RFB H553 C53 . . +RFB N60 C53 C61 . +RFB H601 N60 . . +RFB C61 N60 C66 . +RFB H611 C61 . . +RFB C66 C61 C68 . +RFB H661 C66 . . +RFB C67 C66 H671 . +RFB H672 C67 . . +RFB H671 C67 . . +RFB C68 C66 C69 . +RFB H681 C68 . . +RFB H682 C68 . . +RFB C69 C68 C62 . +RFB H691 C69 . . +RFB C70 C69 C65 . +RFB H701 C70 . . +RFB H702 C70 . . +RFB C65 C70 C64 . +RFB H651 C65 . . +RFB C64 C65 C63 . +RFB H641 C64 . . +RFB H642 C64 . . +RFB C63 C64 H631 . +RFB H631 C63 . . +RFB C62 C69 H621 . +RFB H622 C62 . . +RFB H621 C62 . . +RFB C52 C53 C51 . +RFB H552 C52 . . +RFB F57 C52 . . +RFB C51 C52 F56 . +RFB H551 C51 . . +RFB F56 C51 . . +RFB C50 C55 C43 . +RFB H550 C50 . . +RFB C43 C50 C44 . +RFB H443 C43 . . +RFB C42 C43 C41 . +RFB H442 C42 . . +RFB F47 C42 . . +RFB C41 C42 F46 . +RFB H441 C41 . . +RFB F46 C41 . . +RFB C44 C43 C45 . +RFB H444 C44 . . +RFB F48 C44 . . +RFB C45 C44 C40 . +RFB H445 C45 . . +RFB F49 C45 . . +RFB C40 C45 C39 . +RFB H440 C40 . . +RFB C39 C40 C22 . +RFB H391 C39 . . +RFB H392 C39 . . +RFB C22 C39 C23 . +RFB H222 C22 . . +RFB C21 C22 H211 . +RFB H212 C21 . . +RFB H211 C21 . . +RFB C23 C22 C24 . +RFB H231 C23 . . +RFB H232 C23 . . +RFB C24 C23 N25 . +RFB H241 C24 . . +RFB H242 C24 . . +RFB N25 C24 RU . +RFB C20 N25 C19 . +RFB H220 C20 . . +RFB C19 C20 N14 . +RFB H119 C19 . . +RFB C18 C19 C17 . +RFB H181 C18 . . +RFB C17 C18 C16 . +RFB C38 C17 H381 . +RFB H383 C38 . . +RFB H382 C38 . . +RFB H381 C38 . . +RFB C16 C17 C15 . +RFB H161 C16 . . +RFB H162 C16 . . +RFB C15 C16 H151 . +RFB H152 C15 . . +RFB H151 C15 . . +RFB N14 C19 . . +RFB RU N25 N13 . +RFB N37 RU C32 . +RFB C36 N37 C35 . +RFB H361 C36 . . +RFB H362 C36 . . +RFB C35 C36 C34 . +RFB H351 C35 . . +RFB H352 C35 . . +RFB C34 C35 C33 . +RFB H341 C34 . . +RFB H342 C34 . . +RFB C33 C34 H331 . +RFB H332 C33 . . +RFB H331 C33 . . +RFB C32 N37 C31 . +RFB C31 C32 N26 . +RFB C30 C31 C29 . +RFB H301 C30 . . +RFB H302 C30 . . +RFB C29 C30 C28 . +RFB H291 C29 . . +RFB H292 C29 . . +RFB C28 C29 C27 . +RFB H281 C28 . . +RFB H282 C28 . . +RFB C27 C28 H271 . +RFB H272 C27 . . +RFB H271 C27 . . +RFB N26 C31 . . +RFB N13 RU C8 . +RFB C12 N13 C11 . +RFB H121 C12 . . +RFB C11 C12 C10 . +RFB H111 C11 . . +RFB C10 C11 C9 . +RFB H101 C10 . . +RFB H102 C10 . . +RFB C9 C10 H91 . +RFB H92 C9 . . +RFB H91 C9 . . +RFB C8 N13 C7 . +RFB C7 C8 C6 . +RFB N2 C7 . . +RFB C6 C7 C5 . +RFB H61 C6 . . +RFB C5 C6 C4 . +RFB H51 C5 . . +RFB C4 C5 C3 . +RFB H41 C4 . . +RFB H42 C4 . . +RFB C3 C4 H31 . +RFB H32 C3 . . +RFB H31 C3 . END +RFB RU N2 . ADD +RFB RU N14 . ADD +RFB RU N26 . ADD +RFB N2 C3 . ADD +RFB C8 C9 . ADD +RFB N14 C15 . ADD +RFB C20 C21 . ADD +RFB N26 C27 . ADD +RFB C32 C33 . ADD +RFB C40 C41 . ADD +RFB C50 C51 . ADD +RFB C61 C63 . ADD +RFB C62 C63 . ADD +RFB C65 C67 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RFB N2 N[6](C[6]C[6]HH)(C[6]C[6]2){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFB C3 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|H<1>,2|C<3>} +RFB C4 C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>} +RFB C5 C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<3>,1|N<2>,2|H<1>} +RFB C6 C[6](C[6]C[6]N[6])(C[6]C[6]H)(H){1|N<2>,2|C<4>,2|H<1>} +RFB C7 C[6](C[6]C[6]N[6])(C[6]C[6]H)(N[6]C[6]){1|C<3>,2|C<4>,5|H<1>} +RFB C8 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){1|C<4>,2|C<3>,4|H<1>} +RFB C9 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|H<1>,1|N<2>,2|C<3>} +RFB C10 C[6](C[6]C[6]HH)(C[6]C[6]H)(H)2{1|C<3>,1|H<1>,1|N<2>} +RFB C11 C[6](C[6]C[6]HH)(C[6]N[6]H)(H){1|C<3>,2|H<1>} +RFB C12 C[6](C[6]C[6]H)(N[6]C[6])(H){1|C<3>,1|C<4>,2|H<1>} +RFB N13 N[6](C[6]C[6]2)(C[6]C[6]H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFB N14 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +RFB C15 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|H<1>,2|C<4>} +RFB C16 C[6](C[6]N[6]HH)(C[6]C[6]C)(H)2{1|C<4>,1|H<1>} +RFB C17 C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3){1|C<4>,1|N<2>,3|H<1>} +RFB C18 C[6](C[6]C[6]N[6]H)(C[6]C[6]C)(H){1|N<2>,2|C<4>,3|H<1>} +RFB C19 C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){4|C<4>,4|H<1>} +RFB C20 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,3|C<4>,4|H<1>} +RFB C21 C[6](C[6]C[6]N[6]H)(C[6]C[6]CH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RFB C22 C[6](C[6]C[6]HH)2(CC[6]HH)(H){1|C<4>,1|N<2>,3|H<1>} +RFB C23 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RFB C24 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,3|C<4>} +RFB N25 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +RFB N26 N[6](C[6]C[6]HH)(C[6]C[6]2){1|N<2>,2|C<4>,4|H<1>} +RFB C27 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RFB C28 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>} +RFB C29 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<2>,2|H<1>} +RFB C30 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>} +RFB C31 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){3|C<4>,6|H<1>} +RFB C32 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(N[6]C[6]){3|C<4>,6|H<1>} +RFB C33 C[6](C[6]C[6]N[6])(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,2|H<1>} +RFB C34 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<2>,2|H<1>} +RFB C35 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,2|H<1>} +RFB C36 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RFB N37 N[6](C[6]C[6]HH)(C[6]C[6]2){1|N<2>,2|C<4>,4|H<1>} +RFB C38 C(C[6]C[6]2)(H)3 +RFB C39 C(C[6]C[6]2H)2(H)2 +RFB C40 C[6](C[6]C[6]FH)2(CC[6]HH)(H){1|C<4>,2|F<1>,2|H<1>} +RFB C41 C[6](C[6]C[6]CH)(C[6]C[6]FH)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFB C42 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,3|H<1>,4|C<4>} +RFB C43 C[6](C[6]C[6]2H)(C[6]C[6]FH)2(H){3|C<4>,4|F<1>,4|H<1>} +RFB C44 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,3|H<1>,4|C<4>} +RFB C45 C[6](C[6]C[6]CH)(C[6]C[6]FH)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFB F46 F(C[6]C[6]2H) +RFB F47 F(C[6]C[6]2H) +RFB F48 F(C[6]C[6]2H) +RFB F49 F(C[6]C[6]2H) +RFB C50 C[6](C[6]C[6]2H)(C[6]C[6]FH)2(H){3|C<4>,4|F<1>,4|H<1>} +RFB C51 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,1|N<3>,3|C<4>,3|H<1>} +RFB C52 C[6](C[6]C[6]FH)(C[6]C[6]HN)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFB C53 C[6](C[6]C[6]FH)2(NC[6,6]H)(H){1|C<4>,2|F<1>,2|H<1>} +RFB C54 C[6](C[6]C[6]FH)(C[6]C[6]HN)(F)(H){1|F<1>,2|C<4>,2|H<1>} +RFB C55 C[6](C[6]C[6]2H)(C[6]C[6]FH)(F)(H){1|F<1>,1|N<3>,3|C<4>,3|H<1>} +RFB F56 F(C[6]C[6]2H) +RFB F57 F(C[6]C[6]2H) +RFB F58 F(C[6]C[6]2H) +RFB F59 F(C[6]C[6]2H) +RFB N60 N(C[6,6]C[3x6]2H)(C[6]C[6]2H)(H) +RFB C61 C[6,6](C[3x6]C[6,6]2H)2(NC[6]H)(H){2|C<4>,8|H<1>} +RFB C62 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFB C63 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +RFB C64 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFB C65 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +RFB C66 C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]HN)(H){3|C<4>,3|H<1>} +RFB C67 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFB C68 C[6,6](C[3x6]C[6,6]2H)2(H)2{1|N<3>,2|C<4>,7|H<1>} +RFB C69 C[3x6](C[6,6]C[3x6]HH)3(H){3|C<4>,3|H<1>} +RFB C70 C[6,6](C[3x6]C[6,6]2H)2(H)2{2|C<4>,8|H<1>} +RFB H31 H(C[6]C[6]N[6]H) +RFB H32 H(C[6]C[6]N[6]H) +RFB H41 H(C[6]C[6]2H) +RFB H42 H(C[6]C[6]2H) +RFB H51 H(C[6]C[6]2) +RFB H61 H(C[6]C[6]2) +RFB H91 H(C[6]C[6]2H) +RFB H92 H(C[6]C[6]2H) +RFB H101 H(C[6]C[6]2H) +RFB H102 H(C[6]C[6]2H) +RFB H111 H(C[6]C[6]2) +RFB H121 H(C[6]C[6]N[6]) +RFB H151 H(C[6]C[6]N[6]H) +RFB H152 H(C[6]C[6]N[6]H) +RFB H161 H(C[6]C[6]2H) +RFB H162 H(C[6]C[6]2H) +RFB H181 H(C[6]C[6]2) +RFB H119 H(C[6]C[6]2N[6]) +RFB H220 H(C[6]C[6]2N[6]) +RFB H211 H(C[6]C[6]2H) +RFB H212 H(C[6]C[6]2H) +RFB H222 H(C[6]C[6]2C) +RFB H231 H(C[6]C[6]2H) +RFB H232 H(C[6]C[6]2H) +RFB H241 H(C[6]C[6]N[6]H) +RFB H242 H(C[6]C[6]N[6]H) +RFB H271 H(C[6]C[6]N[6]H) +RFB H272 H(C[6]C[6]N[6]H) +RFB H281 H(C[6]C[6]2H) +RFB H282 H(C[6]C[6]2H) +RFB H291 H(C[6]C[6]2H) +RFB H292 H(C[6]C[6]2H) +RFB H301 H(C[6]C[6]2H) +RFB H302 H(C[6]C[6]2H) +RFB H331 H(C[6]C[6]2H) +RFB H332 H(C[6]C[6]2H) +RFB H341 H(C[6]C[6]2H) +RFB H342 H(C[6]C[6]2H) +RFB H351 H(C[6]C[6]2H) +RFB H352 H(C[6]C[6]2H) +RFB H361 H(C[6]C[6]N[6]H) +RFB H362 H(C[6]C[6]N[6]H) +RFB H381 H(CC[6]HH) +RFB H382 H(CC[6]HH) +RFB H383 H(CC[6]HH) +RFB H391 H(CC[6]2H) +RFB H392 H(CC[6]2H) +RFB H440 H(C[6]C[6]2C) +RFB H441 H(C[6]C[6]2F) +RFB H442 H(C[6]C[6]2F) +RFB H443 H(C[6]C[6]3) +RFB H444 H(C[6]C[6]2F) +RFB H445 H(C[6]C[6]2F) +RFB H550 H(C[6]C[6]3) +RFB H551 H(C[6]C[6]2F) +RFB H552 H(C[6]C[6]2F) +RFB H553 H(C[6]C[6]2N) +RFB H554 H(C[6]C[6]2F) +RFB H555 H(C[6]C[6]2F) +RFB H601 H(NC[6,6]C[6]) +RFB H611 H(C[6,6]C[3x6]2N) +RFB H621 H(C[6,6]C[3x6]2H) +RFB H622 H(C[6,6]C[3x6]2H) +RFB H631 H(C[3x6]C[6,6]3) +RFB H641 H(C[6,6]C[3x6]2H) +RFB H642 H(C[6,6]C[3x6]2H) +RFB H651 H(C[3x6]C[6,6]3) +RFB H661 H(C[3x6]C[6,6]3) +RFB H671 H(C[6,6]C[3x6]2H) +RFB H672 H(C[6,6]C[3x6]2H) +RFB H681 H(C[6,6]C[3x6]2H) +RFB H682 H(C[6,6]C[3x6]2H) +RFB H691 H(C[3x6]C[6,6]3) +RFB H701 H(C[6,6]C[3x6]2H) +RFB H702 H(C[6,6]C[3x6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RFB RU N2 single 2.023 0.020 2.023 0.020 -RFB N13 RU single 2.025 0.020 2.025 0.020 -RFB RU N14 single 2.117 0.020 2.117 0.020 -RFB RU N25 single 2.122 0.020 2.122 0.020 -RFB RU N26 single 2.030 0.020 2.030 0.020 -RFB N37 RU single 2.031 0.020 2.031 0.020 -RFB N2 C3 single 1.455 0.020 1.455 0.020 -RFB N2 C7 single 1.330 0.020 1.330 0.020 -RFB C3 C4 single 1.524 0.020 1.524 0.020 -RFB H31 C3 single 1.089 0.010 0.989 0.005 -RFB H32 C3 single 1.089 0.010 0.989 0.005 -RFB C4 C5 single 1.510 0.020 1.510 0.020 -RFB H41 C4 single 1.089 0.010 0.989 0.005 -RFB H42 C4 single 1.089 0.010 0.989 0.005 -RFB C5 C6 double 1.330 0.020 1.330 0.020 -RFB H51 C5 single 1.082 0.013 0.975 0.010 -RFB C6 C7 single 1.475 0.020 1.475 0.020 -RFB H61 C6 single 1.082 0.013 0.975 0.010 -RFB C7 C8 double 1.330 0.020 1.330 0.020 -RFB C8 C9 single 1.510 0.020 1.510 0.020 -RFB C8 N13 single 1.330 0.020 1.330 0.020 -RFB C9 C10 single 1.524 0.020 1.524 0.020 -RFB H91 C9 single 1.089 0.010 0.989 0.005 -RFB H92 C9 single 1.089 0.010 0.989 0.005 -RFB C10 C11 single 1.510 0.020 1.510 0.020 -RFB H101 C10 single 1.089 0.010 0.989 0.005 -RFB H102 C10 single 1.089 0.010 0.989 0.005 -RFB C11 C12 double 1.330 0.020 1.330 0.020 -RFB H111 C11 single 1.082 0.013 0.975 0.010 -RFB C12 N13 single 1.260 0.020 1.260 0.020 -RFB H121 C12 single 1.082 0.013 0.975 0.010 -RFB N14 C15 single 1.469 0.020 1.469 0.020 -RFB N14 C19 single 1.469 0.020 1.469 0.020 -RFB C15 C16 single 1.524 0.020 1.524 0.020 -RFB H151 C15 single 1.089 0.010 0.989 0.005 -RFB H152 C15 single 1.089 0.010 0.989 0.005 -RFB C16 C17 single 1.510 0.020 1.510 0.020 -RFB H161 C16 single 1.089 0.010 0.989 0.005 -RFB H162 C16 single 1.089 0.010 0.989 0.005 -RFB C17 C18 double 1.340 0.020 1.340 0.020 -RFB C38 C17 single 1.500 0.020 1.500 0.020 -RFB C18 C19 single 1.510 0.020 1.510 0.020 -RFB H181 C18 single 1.082 0.013 0.975 0.010 -RFB C19 C20 single 1.524 0.020 1.524 0.020 -RFB H119 C19 single 1.089 0.010 0.989 0.005 -RFB C20 C21 single 1.524 0.020 1.524 0.020 -RFB C20 N25 single 1.469 0.020 1.469 0.020 -RFB H220 C20 single 1.089 0.010 0.989 0.005 -RFB C21 C22 single 1.524 0.020 1.524 0.020 -RFB H211 C21 single 1.089 0.010 0.989 0.005 -RFB H212 C21 single 1.089 0.010 0.989 0.005 -RFB C23 C22 single 1.524 0.020 1.524 0.020 -RFB C22 C39 single 1.524 0.020 1.524 0.020 -RFB H222 C22 single 1.089 0.010 0.989 0.005 -RFB C24 C23 single 1.524 0.020 1.524 0.020 -RFB H231 C23 single 1.089 0.010 0.989 0.005 -RFB H232 C23 single 1.089 0.010 0.989 0.005 -RFB N25 C24 single 1.469 0.020 1.469 0.020 -RFB H241 C24 single 1.089 0.010 0.989 0.005 -RFB H242 C24 single 1.089 0.010 0.989 0.005 -RFB N26 C27 single 1.455 0.020 1.455 0.020 -RFB N26 C31 single 1.330 0.020 1.330 0.020 -RFB C27 C28 single 1.524 0.020 1.524 0.020 -RFB H271 C27 single 1.089 0.010 0.989 0.005 -RFB H272 C27 single 1.089 0.010 0.989 0.005 -RFB C28 C29 single 1.524 0.020 1.524 0.020 -RFB H281 C28 single 1.089 0.010 0.989 0.005 -RFB H282 C28 single 1.089 0.010 0.989 0.005 -RFB C29 C30 single 1.524 0.020 1.524 0.020 -RFB H291 C29 single 1.089 0.010 0.989 0.005 -RFB H292 C29 single 1.089 0.010 0.989 0.005 -RFB C30 C31 single 1.510 0.020 1.510 0.020 -RFB H301 C30 single 1.089 0.010 0.989 0.005 -RFB H302 C30 single 1.089 0.010 0.989 0.005 -RFB C31 C32 double 1.330 0.020 1.330 0.020 -RFB C32 C33 single 1.510 0.020 1.510 0.020 -RFB C32 N37 single 1.330 0.020 1.330 0.020 -RFB C33 C34 single 1.524 0.020 1.524 0.020 -RFB H331 C33 single 1.089 0.010 0.989 0.005 -RFB H332 C33 single 1.089 0.010 0.989 0.005 -RFB C34 C35 single 1.524 0.020 1.524 0.020 -RFB H341 C34 single 1.089 0.010 0.989 0.005 -RFB H342 C34 single 1.089 0.010 0.989 0.005 -RFB C35 C36 single 1.524 0.020 1.524 0.020 -RFB H351 C35 single 1.089 0.010 0.989 0.005 -RFB H352 C35 single 1.089 0.010 0.989 0.005 -RFB C36 N37 single 1.455 0.020 1.455 0.020 -RFB H361 C36 single 1.089 0.010 0.989 0.005 -RFB H362 C36 single 1.089 0.010 0.989 0.005 -RFB H381 C38 single 1.089 0.010 0.989 0.005 -RFB H382 C38 single 1.089 0.010 0.989 0.005 -RFB H383 C38 single 1.089 0.010 0.989 0.005 -RFB C39 C40 single 1.524 0.020 1.524 0.020 -RFB H391 C39 single 1.089 0.010 0.989 0.005 -RFB H392 C39 single 1.089 0.010 0.989 0.005 -RFB C40 C41 single 1.524 0.020 1.524 0.020 -RFB C40 C45 single 1.524 0.020 1.524 0.020 -RFB H440 C40 single 1.089 0.010 0.989 0.005 -RFB C41 C42 single 1.524 0.020 1.524 0.020 -RFB F46 C41 single 1.370 0.020 1.370 0.020 -RFB H441 C41 single 1.089 0.010 0.989 0.005 -RFB C42 C43 single 1.524 0.020 1.524 0.020 -RFB F47 C42 single 1.370 0.020 1.370 0.020 -RFB H442 C42 single 1.089 0.010 0.989 0.005 -RFB C44 C43 single 1.524 0.020 1.524 0.020 -RFB C43 C50 single 1.524 0.020 1.524 0.020 -RFB H443 C43 single 1.089 0.010 0.989 0.005 -RFB C45 C44 single 1.524 0.020 1.524 0.020 -RFB F48 C44 single 1.370 0.020 1.370 0.020 -RFB H444 C44 single 1.089 0.010 0.989 0.005 -RFB F49 C45 single 1.370 0.020 1.370 0.020 -RFB H445 C45 single 1.089 0.010 0.989 0.005 -RFB C50 C51 single 1.524 0.020 1.524 0.020 -RFB C50 C55 single 1.524 0.020 1.524 0.020 -RFB H550 C50 single 1.089 0.010 0.989 0.005 -RFB C51 C52 single 1.524 0.020 1.524 0.020 -RFB F56 C51 single 1.370 0.020 1.370 0.020 -RFB H551 C51 single 1.089 0.010 0.989 0.005 -RFB C52 C53 single 1.524 0.020 1.524 0.020 -RFB F57 C52 single 1.370 0.020 1.370 0.020 -RFB H552 C52 single 1.089 0.010 0.989 0.005 -RFB C53 C54 single 1.524 0.020 1.524 0.020 -RFB N60 C53 single 1.450 0.020 1.450 0.020 -RFB H553 C53 single 1.089 0.010 0.989 0.005 -RFB C54 C55 single 1.524 0.020 1.524 0.020 -RFB F58 C54 single 1.370 0.020 1.370 0.020 -RFB H554 C54 single 1.089 0.010 0.989 0.005 -RFB C55 F59 single 1.370 0.020 1.370 0.020 -RFB H555 C55 single 1.089 0.010 0.989 0.005 -RFB C61 N60 single 1.450 0.020 1.450 0.020 -RFB H601 N60 single 1.036 0.016 0.914 0.007 -RFB C61 C63 single 1.524 0.020 1.524 0.020 -RFB C66 C61 single 1.524 0.020 1.524 0.020 -RFB H611 C61 single 1.089 0.010 0.989 0.005 -RFB C62 C63 single 1.524 0.020 1.524 0.020 -RFB C62 C69 single 1.524 0.020 1.524 0.020 -RFB H621 C62 single 1.089 0.010 0.989 0.005 -RFB H622 C62 single 1.089 0.010 0.989 0.005 -RFB C63 C64 single 1.524 0.020 1.524 0.020 -RFB H631 C63 single 1.089 0.010 0.989 0.005 -RFB C64 C65 single 1.524 0.020 1.524 0.020 -RFB H641 C64 single 1.089 0.010 0.989 0.005 -RFB H642 C64 single 1.089 0.010 0.989 0.005 -RFB C65 C67 single 1.524 0.020 1.524 0.020 -RFB C65 C70 single 1.524 0.020 1.524 0.020 -RFB H651 C65 single 1.089 0.010 0.989 0.005 -RFB C67 C66 single 1.524 0.020 1.524 0.020 -RFB C68 C66 single 1.524 0.020 1.524 0.020 -RFB H661 C66 single 1.089 0.010 0.989 0.005 -RFB H671 C67 single 1.089 0.010 0.989 0.005 -RFB H672 C67 single 1.089 0.010 0.989 0.005 -RFB C69 C68 single 1.524 0.020 1.524 0.020 -RFB H681 C68 single 1.089 0.010 0.989 0.005 -RFB H682 C68 single 1.089 0.010 0.989 0.005 -RFB C70 C69 single 1.524 0.020 1.524 0.020 -RFB H691 C69 single 1.089 0.010 0.989 0.005 -RFB H701 C70 single 1.089 0.010 0.989 0.005 -RFB H702 C70 single 1.089 0.010 0.989 0.005 +RFB RU N2 SING n 2.07 0.06 2.07 0.06 +RFB RU N13 SING n 2.07 0.06 2.07 0.06 +RFB RU N14 SING n 2.07 0.06 2.07 0.06 +RFB RU N25 SING n 2.07 0.06 2.07 0.06 +RFB RU N26 SING n 2.07 0.06 2.07 0.06 +RFB RU N37 SING n 2.07 0.06 2.07 0.06 +RFB N2 C3 SINGLE n 1.461 0.0100 1.461 0.0100 +RFB N2 C7 SINGLE n 1.294 0.0200 1.294 0.0200 +RFB C3 C4 SINGLE n 1.507 0.0128 1.507 0.0128 +RFB C4 C5 SINGLE n 1.464 0.0200 1.464 0.0200 +RFB C5 C6 DOUBLE n 1.340 0.0200 1.340 0.0200 +RFB C6 C7 SINGLE n 1.453 0.0163 1.453 0.0163 +RFB C7 C8 DOUBLE n 1.484 0.0124 1.484 0.0124 +RFB C8 C9 SINGLE n 1.498 0.0100 1.498 0.0100 +RFB C8 N13 SINGLE n 1.301 0.0200 1.301 0.0200 +RFB C9 C10 SINGLE n 1.506 0.0200 1.506 0.0200 +RFB C10 C11 SINGLE n 1.464 0.0200 1.464 0.0200 +RFB C11 C12 DOUBLE n 1.320 0.0100 1.320 0.0100 +RFB C12 N13 SINGLE n 1.336 0.0158 1.336 0.0158 +RFB N14 C15 SINGLE n 1.447 0.0200 1.447 0.0200 +RFB N14 C19 SINGLE n 1.467 0.0200 1.467 0.0200 +RFB C15 C16 SINGLE n 1.507 0.0128 1.507 0.0128 +RFB C16 C17 SINGLE n 1.500 0.0153 1.500 0.0153 +RFB C17 C18 DOUBLE n 1.329 0.0100 1.329 0.0100 +RFB C17 C38 SINGLE n 1.502 0.0100 1.502 0.0100 +RFB C18 C19 SINGLE n 1.499 0.0100 1.499 0.0100 +RFB C19 C20 SINGLE n 1.532 0.0131 1.532 0.0131 +RFB C20 C21 SINGLE n 1.517 0.0115 1.517 0.0115 +RFB C20 N25 SINGLE n 1.467 0.0200 1.467 0.0200 +RFB C21 C22 SINGLE n 1.526 0.0117 1.526 0.0117 +RFB C22 C23 SINGLE n 1.520 0.0100 1.520 0.0100 +RFB C22 C39 SINGLE n 1.525 0.0175 1.525 0.0175 +RFB C23 C24 SINGLE n 1.506 0.0100 1.506 0.0100 +RFB C24 N25 SINGLE n 1.463 0.0200 1.463 0.0200 +RFB N26 C27 SINGLE n 1.462 0.0100 1.462 0.0100 +RFB N26 C31 SINGLE n 1.290 0.0163 1.290 0.0163 +RFB C27 C28 SINGLE n 1.507 0.0194 1.507 0.0194 +RFB C28 C29 SINGLE n 1.458 0.0200 1.458 0.0200 +RFB C29 C30 SINGLE n 1.516 0.0200 1.516 0.0200 +RFB C30 C31 SINGLE n 1.502 0.0100 1.502 0.0100 +RFB C31 C32 DOUBLE n 1.477 0.0137 1.477 0.0137 +RFB C32 C33 SINGLE n 1.502 0.0100 1.502 0.0100 +RFB C32 N37 SINGLE n 1.290 0.0163 1.290 0.0163 +RFB C33 C34 SINGLE n 1.516 0.0200 1.516 0.0200 +RFB C34 C35 SINGLE n 1.458 0.0200 1.458 0.0200 +RFB C35 C36 SINGLE n 1.507 0.0194 1.507 0.0194 +RFB C36 N37 SINGLE n 1.462 0.0100 1.462 0.0100 +RFB C39 C40 SINGLE n 1.525 0.0175 1.525 0.0175 +RFB C40 C41 SINGLE n 1.525 0.0135 1.525 0.0135 +RFB C40 C45 SINGLE n 1.525 0.0135 1.525 0.0135 +RFB C41 C42 SINGLE n 1.511 0.0107 1.511 0.0107 +RFB C41 F46 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C42 C43 SINGLE n 1.532 0.0100 1.532 0.0100 +RFB C42 F47 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C43 C44 SINGLE n 1.532 0.0100 1.532 0.0100 +RFB C43 C50 SINGLE n 1.539 0.0100 1.539 0.0100 +RFB C44 C45 SINGLE n 1.511 0.0107 1.511 0.0107 +RFB C44 F48 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C45 F49 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C50 C51 SINGLE n 1.532 0.0100 1.532 0.0100 +RFB C50 C55 SINGLE n 1.532 0.0100 1.532 0.0100 +RFB C51 C52 SINGLE n 1.511 0.0107 1.511 0.0107 +RFB C51 F56 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C52 C53 SINGLE n 1.520 0.0124 1.520 0.0124 +RFB C52 F57 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C53 C54 SINGLE n 1.520 0.0124 1.520 0.0124 +RFB C53 N60 SINGLE n 1.473 0.0115 1.473 0.0115 +RFB C54 C55 SINGLE n 1.511 0.0107 1.511 0.0107 +RFB C54 F58 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB C55 F59 SINGLE n 1.400 0.0118 1.400 0.0118 +RFB N60 C61 SINGLE n 1.473 0.0115 1.473 0.0115 +RFB C61 C63 SINGLE n 1.540 0.0140 1.540 0.0140 +RFB C61 C66 SINGLE n 1.540 0.0140 1.540 0.0140 +RFB C62 C63 SINGLE n 1.534 0.0100 1.534 0.0100 +RFB C62 C69 SINGLE n 1.532 0.0129 1.532 0.0129 +RFB C63 C64 SINGLE n 1.534 0.0100 1.534 0.0100 +RFB C64 C65 SINGLE n 1.532 0.0129 1.532 0.0129 +RFB C65 C67 SINGLE n 1.532 0.0129 1.532 0.0129 +RFB C65 C70 SINGLE n 1.531 0.0100 1.531 0.0100 +RFB C66 C67 SINGLE n 1.534 0.0100 1.534 0.0100 +RFB C66 C68 SINGLE n 1.534 0.0100 1.534 0.0100 +RFB C68 C69 SINGLE n 1.532 0.0129 1.532 0.0129 +RFB C69 C70 SINGLE n 1.531 0.0100 1.531 0.0100 +RFB C3 H31 SINGLE n 1.092 0.0100 0.980 0.0116 +RFB C3 H32 SINGLE n 1.092 0.0100 0.980 0.0116 +RFB C4 H41 SINGLE n 1.092 0.0100 0.977 0.0200 +RFB C4 H42 SINGLE n 1.092 0.0100 0.977 0.0200 +RFB C5 H51 SINGLE n 1.085 0.0150 0.946 0.0200 +RFB C6 H61 SINGLE n 1.085 0.0150 0.942 0.0156 +RFB C9 H91 SINGLE n 1.092 0.0100 0.982 0.0117 +RFB C9 H92 SINGLE n 1.092 0.0100 0.982 0.0117 +RFB C10 H101 SINGLE n 1.092 0.0100 0.987 0.0200 +RFB C10 H102 SINGLE n 1.092 0.0100 0.987 0.0200 +RFB C11 H111 SINGLE n 1.085 0.0150 0.947 0.0200 +RFB C12 H121 SINGLE n 1.085 0.0150 0.940 0.0200 +RFB C15 H151 SINGLE n 1.092 0.0100 0.977 0.0200 +RFB C15 H152 SINGLE n 1.092 0.0100 0.977 0.0200 +RFB C16 H161 SINGLE n 1.092 0.0100 0.980 0.0190 +RFB C16 H162 SINGLE n 1.092 0.0100 0.980 0.0190 +RFB C18 H181 SINGLE n 1.085 0.0150 0.947 0.0194 +RFB C19 H119 SINGLE n 1.092 0.0100 0.988 0.0200 +RFB C20 H220 SINGLE n 1.092 0.0100 0.987 0.0177 +RFB C21 H211 SINGLE n 1.092 0.0100 0.979 0.0166 +RFB C21 H212 SINGLE n 1.092 0.0100 0.979 0.0166 +RFB C22 H222 SINGLE n 1.092 0.0100 0.984 0.0174 +RFB C23 H231 SINGLE n 1.092 0.0100 0.979 0.0100 +RFB C23 H232 SINGLE n 1.092 0.0100 0.979 0.0100 +RFB C24 H241 SINGLE n 1.092 0.0100 0.957 0.0111 +RFB C24 H242 SINGLE n 1.092 0.0100 0.957 0.0111 +RFB C27 H271 SINGLE n 1.092 0.0100 0.975 0.0100 +RFB C27 H272 SINGLE n 1.092 0.0100 0.975 0.0100 +RFB C28 H281 SINGLE n 1.092 0.0100 0.970 0.0100 +RFB C28 H282 SINGLE n 1.092 0.0100 0.970 0.0100 +RFB C29 H291 SINGLE n 1.092 0.0100 0.973 0.0119 +RFB C29 H292 SINGLE n 1.092 0.0100 0.973 0.0119 +RFB C30 H301 SINGLE n 1.092 0.0100 0.978 0.0164 +RFB C30 H302 SINGLE n 1.092 0.0100 0.978 0.0164 +RFB C33 H331 SINGLE n 1.092 0.0100 0.978 0.0164 +RFB C33 H332 SINGLE n 1.092 0.0100 0.978 0.0164 +RFB C34 H341 SINGLE n 1.092 0.0100 0.973 0.0119 +RFB C34 H342 SINGLE n 1.092 0.0100 0.973 0.0119 +RFB C35 H351 SINGLE n 1.092 0.0100 0.970 0.0100 +RFB C35 H352 SINGLE n 1.092 0.0100 0.970 0.0100 +RFB C36 H361 SINGLE n 1.092 0.0100 0.975 0.0100 +RFB C36 H362 SINGLE n 1.092 0.0100 0.975 0.0100 +RFB C38 H381 SINGLE n 1.092 0.0100 0.967 0.0130 +RFB C38 H382 SINGLE n 1.092 0.0100 0.967 0.0130 +RFB C38 H383 SINGLE n 1.092 0.0100 0.967 0.0130 +RFB C39 H391 SINGLE n 1.092 0.0100 0.981 0.0162 +RFB C39 H392 SINGLE n 1.092 0.0100 0.981 0.0162 +RFB C40 H440 SINGLE n 1.092 0.0100 0.984 0.0174 +RFB C41 H441 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C42 H442 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C43 H443 SINGLE n 1.092 0.0100 0.991 0.0163 +RFB C44 H444 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C45 H445 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C50 H550 SINGLE n 1.092 0.0100 0.991 0.0163 +RFB C51 H551 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C52 H552 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C53 H553 SINGLE n 1.092 0.0100 0.989 0.0102 +RFB C54 H554 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB C55 H555 SINGLE n 1.092 0.0100 1.000 0.0100 +RFB N60 H601 SINGLE n 1.018 0.0520 0.874 0.0200 +RFB C61 H611 SINGLE n 1.092 0.0100 0.992 0.0200 +RFB C62 H621 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C62 H622 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C63 H631 SINGLE n 1.092 0.0100 0.984 0.0131 +RFB C64 H641 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C64 H642 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C65 H651 SINGLE n 1.092 0.0100 0.993 0.0179 +RFB C66 H661 SINGLE n 1.092 0.0100 0.984 0.0131 +RFB C67 H671 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C67 H672 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C68 H681 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C68 H682 SINGLE n 1.092 0.0100 0.989 0.0100 +RFB C69 H691 SINGLE n 1.092 0.0100 0.993 0.0179 +RFB C70 H701 SINGLE n 1.092 0.0100 0.985 0.0155 +RFB C70 H702 SINGLE n 1.092 0.0100 0.985 0.0155 loop_ _chem_comp_angle.comp_id @@ -506,336 +658,324 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RFB F59 C55 H555 109.500 3.000 -RFB F59 C55 C54 109.500 3.000 -RFB F59 C55 C50 109.500 3.000 -RFB H555 C55 C54 108.340 3.000 -RFB H555 C55 C50 108.340 3.000 -RFB C54 C55 C50 111.000 3.000 -RFB C55 C54 H554 108.340 3.000 -RFB C55 C54 F58 109.500 3.000 -RFB C55 C54 C53 111.000 3.000 -RFB H554 C54 F58 109.500 3.000 -RFB H554 C54 C53 108.340 3.000 -RFB F58 C54 C53 109.500 3.000 -RFB C54 C53 H553 108.340 3.000 -RFB C54 C53 N60 110.000 3.000 -RFB C54 C53 C52 111.000 3.000 -RFB H553 C53 N60 108.550 3.000 -RFB H553 C53 C52 108.340 3.000 -RFB N60 C53 C52 110.000 3.000 -RFB C53 N60 H601 118.500 3.000 -RFB C53 N60 C61 120.000 3.000 -RFB H601 N60 C61 118.500 3.000 -RFB N60 C61 H611 108.550 3.000 -RFB N60 C61 C66 110.000 3.000 -RFB N60 C61 C63 110.000 3.000 -RFB H611 C61 C66 108.340 3.000 -RFB H611 C61 C63 108.340 3.000 -RFB C66 C61 C63 111.000 3.000 -RFB C61 C66 H661 108.340 3.000 -RFB C61 C66 C67 111.000 3.000 -RFB C61 C66 C68 111.000 3.000 -RFB H661 C66 C67 108.340 3.000 -RFB H661 C66 C68 108.340 3.000 -RFB C67 C66 C68 109.470 3.000 -RFB C66 C67 H672 109.470 3.000 -RFB C66 C67 H671 109.470 3.000 -RFB C66 C67 C65 111.000 3.000 -RFB H672 C67 H671 107.900 3.000 -RFB H672 C67 C65 109.470 3.000 -RFB H671 C67 C65 109.470 3.000 -RFB C66 C68 H681 109.470 3.000 -RFB C66 C68 H682 109.470 3.000 -RFB C66 C68 C69 111.000 3.000 -RFB H681 C68 H682 107.900 3.000 -RFB H681 C68 C69 109.470 3.000 -RFB H682 C68 C69 109.470 3.000 -RFB C68 C69 H691 108.340 3.000 -RFB C68 C69 C70 109.470 3.000 -RFB C68 C69 C62 109.470 3.000 -RFB H691 C69 C70 108.340 3.000 -RFB H691 C69 C62 108.340 3.000 -RFB C70 C69 C62 109.470 3.000 -RFB C69 C70 H701 109.470 3.000 -RFB C69 C70 H702 109.470 3.000 -RFB C69 C70 C65 111.000 3.000 -RFB H701 C70 H702 107.900 3.000 -RFB H701 C70 C65 109.470 3.000 -RFB H702 C70 C65 109.470 3.000 -RFB C70 C65 H651 108.340 3.000 -RFB C70 C65 C64 109.470 3.000 -RFB C70 C65 C67 109.470 3.000 -RFB H651 C65 C64 108.340 3.000 -RFB H651 C65 C67 108.340 3.000 -RFB C64 C65 C67 109.470 3.000 -RFB C65 C64 H641 109.470 3.000 -RFB C65 C64 H642 109.470 3.000 -RFB C65 C64 C63 111.000 3.000 -RFB H641 C64 H642 107.900 3.000 -RFB H641 C64 C63 109.470 3.000 -RFB H642 C64 C63 109.470 3.000 -RFB C64 C63 H631 108.340 3.000 -RFB C64 C63 C61 111.000 3.000 -RFB C64 C63 C62 109.470 3.000 -RFB C61 C63 C62 111.000 3.000 -RFB H631 C63 C61 108.340 3.000 -RFB H631 C63 C62 108.340 3.000 -RFB C69 C62 H622 109.470 3.000 -RFB C69 C62 H621 109.470 3.000 -RFB C69 C62 C63 111.000 3.000 -RFB H622 C62 H621 107.900 3.000 -RFB H622 C62 C63 109.470 3.000 -RFB H621 C62 C63 109.470 3.000 -RFB C53 C52 H552 108.340 3.000 -RFB C53 C52 F57 109.500 3.000 -RFB C53 C52 C51 111.000 3.000 -RFB H552 C52 F57 109.500 3.000 -RFB H552 C52 C51 108.340 3.000 -RFB F57 C52 C51 109.500 3.000 -RFB C52 C51 H551 108.340 3.000 -RFB C52 C51 F56 109.500 3.000 -RFB C52 C51 C50 111.000 3.000 -RFB H551 C51 F56 109.500 3.000 -RFB H551 C51 C50 108.340 3.000 -RFB F56 C51 C50 109.500 3.000 -RFB C55 C50 H550 108.340 3.000 -RFB C55 C50 C43 111.000 3.000 -RFB C55 C50 C51 111.000 3.000 -RFB H550 C50 C43 108.340 3.000 -RFB H550 C50 C51 108.340 3.000 -RFB C43 C50 C51 111.000 3.000 -RFB C50 C43 H443 108.340 3.000 -RFB C50 C43 C42 111.000 3.000 -RFB C50 C43 C44 111.000 3.000 -RFB H443 C43 C42 108.340 3.000 -RFB H443 C43 C44 108.340 3.000 -RFB C42 C43 C44 111.000 3.000 -RFB C43 C42 H442 108.340 3.000 -RFB C43 C42 F47 109.500 3.000 -RFB C43 C42 C41 111.000 3.000 -RFB H442 C42 F47 109.500 3.000 -RFB H442 C42 C41 108.340 3.000 -RFB F47 C42 C41 109.500 3.000 -RFB C42 C41 H441 108.340 3.000 -RFB C42 C41 F46 109.500 3.000 -RFB C42 C41 C40 111.000 3.000 -RFB H441 C41 F46 109.500 3.000 -RFB H441 C41 C40 108.340 3.000 -RFB F46 C41 C40 109.500 3.000 -RFB C43 C44 H444 108.340 3.000 -RFB C43 C44 F48 109.500 3.000 -RFB C43 C44 C45 111.000 3.000 -RFB H444 C44 F48 109.500 3.000 -RFB H444 C44 C45 108.340 3.000 -RFB F48 C44 C45 109.500 3.000 -RFB C44 C45 H445 108.340 3.000 -RFB C44 C45 F49 109.500 3.000 -RFB C44 C45 C40 111.000 3.000 -RFB H445 C45 F49 109.500 3.000 -RFB H445 C45 C40 108.340 3.000 -RFB F49 C45 C40 109.500 3.000 -RFB C45 C40 H440 108.340 3.000 -RFB C45 C40 C39 111.000 3.000 -RFB C45 C40 C41 111.000 3.000 -RFB H440 C40 C39 108.340 3.000 -RFB H440 C40 C41 108.340 3.000 -RFB C39 C40 C41 111.000 3.000 -RFB C40 C39 H391 109.470 3.000 -RFB C40 C39 H392 109.470 3.000 -RFB C40 C39 C22 111.000 3.000 -RFB H391 C39 H392 107.900 3.000 -RFB H391 C39 C22 109.470 3.000 -RFB H392 C39 C22 109.470 3.000 -RFB C39 C22 H222 108.340 3.000 -RFB C39 C22 C21 109.470 3.000 -RFB C39 C22 C23 109.470 3.000 -RFB H222 C22 C21 108.340 3.000 -RFB H222 C22 C23 108.340 3.000 -RFB C21 C22 C23 109.470 3.000 -RFB C22 C21 H212 109.470 3.000 -RFB C22 C21 H211 109.470 3.000 -RFB C22 C21 C20 111.000 3.000 -RFB H212 C21 H211 107.900 3.000 -RFB H212 C21 C20 109.470 3.000 -RFB H211 C21 C20 109.470 3.000 -RFB C22 C23 H231 109.470 3.000 -RFB C22 C23 H232 109.470 3.000 -RFB C22 C23 C24 111.000 3.000 -RFB H231 C23 H232 107.900 3.000 -RFB H231 C23 C24 109.470 3.000 -RFB H232 C23 C24 109.470 3.000 -RFB C23 C24 H241 109.470 3.000 -RFB C23 C24 H242 109.470 3.000 -RFB C23 C24 N25 109.470 3.000 -RFB H241 C24 H242 107.900 3.000 -RFB H241 C24 N25 109.470 3.000 -RFB H242 C24 N25 109.470 3.000 -RFB C24 N25 C20 109.470 3.000 -RFB C24 N25 RU 109.500 3.000 -RFB C20 N25 RU 109.500 3.000 -RFB N25 C20 H220 109.500 3.000 -RFB N25 C20 C19 109.500 3.000 -RFB N25 C20 C21 109.500 3.000 -RFB H220 C20 C19 108.340 3.000 -RFB H220 C20 C21 108.340 3.000 -RFB C19 C20 C21 111.000 3.000 -RFB C20 C19 H119 108.340 3.000 -RFB C20 C19 C18 109.470 3.000 -RFB C20 C19 N14 109.500 3.000 -RFB H119 C19 C18 108.810 3.000 -RFB H119 C19 N14 109.500 3.000 -RFB C18 C19 N14 109.500 3.000 -RFB C19 C18 H181 120.000 3.000 -RFB C19 C18 C17 120.500 3.000 -RFB H181 C18 C17 120.000 3.000 -RFB C18 C17 C38 120.000 3.000 -RFB C18 C17 C16 120.000 3.000 -RFB C38 C17 C16 120.000 3.000 -RFB C17 C38 H383 109.470 3.000 -RFB C17 C38 H382 109.470 3.000 -RFB C17 C38 H381 109.470 3.000 -RFB H383 C38 H382 109.470 3.000 -RFB H383 C38 H381 109.470 3.000 -RFB H382 C38 H381 109.470 3.000 -RFB C17 C16 H161 109.470 3.000 -RFB C17 C16 H162 109.470 3.000 -RFB C17 C16 C15 109.470 3.000 -RFB H161 C16 H162 107.900 3.000 -RFB H161 C16 C15 109.470 3.000 -RFB H162 C16 C15 109.470 3.000 -RFB C16 C15 H152 109.470 3.000 -RFB C16 C15 H151 109.470 3.000 -RFB C16 C15 N14 109.470 3.000 -RFB H152 C15 H151 107.900 3.000 -RFB H152 C15 N14 109.470 3.000 -RFB H151 C15 N14 109.470 3.000 -RFB C19 N14 RU 109.500 3.000 -RFB C19 N14 C15 109.470 3.000 -RFB RU N14 C15 109.500 3.000 -RFB N25 RU N37 90.000 3.000 -RFB N25 RU N13 90.000 3.000 -RFB N25 RU N2 90.000 3.000 -RFB N25 RU N14 90.000 3.000 -RFB N25 RU N26 180.000 3.000 -RFB N37 RU N13 180.000 3.000 -RFB N2 RU N14 180.000 3.000 -RFB N2 RU N26 90.000 3.000 -RFB N14 RU N26 90.000 3.000 -RFB N37 RU N2 90.000 3.000 -RFB N13 RU N2 90.000 3.000 -RFB N37 RU N14 90.000 3.000 -RFB N13 RU N14 90.000 3.000 -RFB N37 RU N26 90.000 3.000 -RFB N13 RU N26 90.000 3.000 -RFB RU N37 C36 120.000 3.000 -RFB RU N37 C32 120.000 3.000 -RFB C36 N37 C32 127.000 3.000 -RFB N37 C36 H361 109.470 3.000 -RFB N37 C36 H362 109.470 3.000 -RFB N37 C36 C35 105.000 3.000 -RFB H361 C36 H362 107.900 3.000 -RFB H361 C36 C35 109.470 3.000 -RFB H362 C36 C35 109.470 3.000 -RFB C36 C35 H351 109.470 3.000 -RFB C36 C35 H352 109.470 3.000 -RFB C36 C35 C34 111.000 3.000 -RFB H351 C35 H352 107.900 3.000 -RFB H351 C35 C34 109.470 3.000 -RFB H352 C35 C34 109.470 3.000 -RFB C35 C34 H341 109.470 3.000 -RFB C35 C34 H342 109.470 3.000 -RFB C35 C34 C33 111.000 3.000 -RFB H341 C34 H342 107.900 3.000 -RFB H341 C34 C33 109.470 3.000 -RFB H342 C34 C33 109.470 3.000 -RFB C34 C33 H332 109.470 3.000 -RFB C34 C33 H331 109.470 3.000 -RFB C34 C33 C32 109.470 3.000 -RFB H332 C33 H331 107.900 3.000 -RFB H332 C33 C32 109.470 3.000 -RFB H331 C33 C32 109.470 3.000 -RFB N37 C32 C31 116.500 3.000 -RFB N37 C32 C33 116.500 3.000 -RFB C31 C32 C33 120.000 3.000 -RFB C32 C31 C30 120.000 3.000 -RFB C32 C31 N26 116.500 3.000 -RFB C30 C31 N26 116.500 3.000 -RFB C31 C30 H301 109.470 3.000 -RFB C31 C30 H302 109.470 3.000 -RFB C31 C30 C29 109.470 3.000 -RFB H301 C30 H302 107.900 3.000 -RFB H301 C30 C29 109.470 3.000 -RFB H302 C30 C29 109.470 3.000 -RFB C30 C29 H291 109.470 3.000 -RFB C30 C29 H292 109.470 3.000 -RFB C30 C29 C28 111.000 3.000 -RFB H291 C29 H292 107.900 3.000 -RFB H291 C29 C28 109.470 3.000 -RFB H292 C29 C28 109.470 3.000 -RFB C29 C28 H281 109.470 3.000 -RFB C29 C28 H282 109.470 3.000 -RFB C29 C28 C27 111.000 3.000 -RFB H281 C28 H282 107.900 3.000 -RFB H281 C28 C27 109.470 3.000 -RFB H282 C28 C27 109.470 3.000 -RFB C28 C27 H272 109.470 3.000 -RFB C28 C27 H271 109.470 3.000 -RFB C28 C27 N26 105.000 3.000 -RFB H272 C27 H271 107.900 3.000 -RFB H272 C27 N26 109.470 3.000 -RFB H271 C27 N26 109.470 3.000 -RFB C31 N26 RU 120.000 3.000 -RFB C31 N26 C27 127.000 3.000 -RFB RU N26 C27 120.000 3.000 -RFB RU N13 C12 120.000 3.000 -RFB RU N13 C8 120.000 3.000 -RFB C12 N13 C8 120.000 3.000 -RFB N13 C12 H121 120.000 3.000 -RFB N13 C12 C11 120.000 3.000 -RFB H121 C12 C11 120.000 3.000 -RFB C12 C11 H111 120.000 3.000 -RFB C12 C11 C10 120.000 3.000 -RFB H111 C11 C10 120.000 3.000 -RFB C11 C10 H101 109.470 3.000 -RFB C11 C10 H102 109.470 3.000 -RFB C11 C10 C9 109.470 3.000 -RFB H101 C10 H102 107.900 3.000 -RFB H101 C10 C9 109.470 3.000 -RFB H102 C10 C9 109.470 3.000 -RFB C10 C9 H92 109.470 3.000 -RFB C10 C9 H91 109.470 3.000 -RFB C10 C9 C8 109.470 3.000 -RFB H92 C9 H91 107.900 3.000 -RFB H92 C9 C8 109.470 3.000 -RFB H91 C9 C8 109.470 3.000 -RFB N13 C8 C7 116.500 3.000 -RFB N13 C8 C9 116.500 3.000 -RFB C7 C8 C9 120.000 3.000 -RFB C8 C7 N2 116.500 3.000 -RFB C8 C7 C6 120.000 3.000 -RFB N2 C7 C6 116.500 3.000 -RFB C7 N2 RU 120.000 3.000 -RFB C7 N2 C3 127.000 3.000 -RFB RU N2 C3 120.000 3.000 -RFB C7 C6 H61 120.000 3.000 -RFB C7 C6 C5 120.000 3.000 -RFB H61 C6 C5 120.000 3.000 -RFB C6 C5 H51 120.000 3.000 -RFB C6 C5 C4 120.000 3.000 -RFB H51 C5 C4 120.000 3.000 -RFB C5 C4 H41 109.470 3.000 -RFB C5 C4 H42 109.470 3.000 -RFB C5 C4 C3 109.470 3.000 -RFB H41 C4 H42 107.900 3.000 -RFB H41 C4 C3 109.470 3.000 -RFB H42 C4 C3 109.470 3.000 -RFB C4 C3 H32 109.470 3.000 -RFB C4 C3 H31 109.470 3.000 -RFB C4 C3 N2 105.000 3.000 -RFB H32 C3 H31 107.900 3.000 -RFB H32 C3 N2 109.470 3.000 -RFB H31 C3 N2 109.470 3.000 +RFB C3 N2 C7 118.677 3.00 +RFB N2 C3 C4 111.943 3.00 +RFB N2 C3 H31 108.747 1.50 +RFB N2 C3 H32 108.747 1.50 +RFB C4 C3 H31 109.822 1.50 +RFB C4 C3 H32 109.822 1.50 +RFB H31 C3 H32 108.110 1.50 +RFB C3 C4 C5 110.905 3.00 +RFB C3 C4 H41 109.796 1.50 +RFB C3 C4 H42 109.796 1.50 +RFB C5 C4 H41 109.138 2.11 +RFB C5 C4 H42 109.138 2.11 +RFB H41 C4 H42 107.785 1.50 +RFB C4 C5 C6 121.400 3.00 +RFB C4 C5 H51 119.100 1.50 +RFB C6 C5 H51 119.499 1.50 +RFB C5 C6 C7 121.186 1.50 +RFB C5 C6 H61 119.258 1.50 +RFB C7 C6 H61 119.556 2.02 +RFB N2 C7 C6 120.848 1.50 +RFB N2 C7 C8 117.237 3.00 +RFB C6 C7 C8 121.915 3.00 +RFB C7 C8 C9 120.717 3.00 +RFB C7 C8 N13 117.421 3.00 +RFB C9 C8 N13 121.861 1.50 +RFB C8 C9 C10 110.612 1.95 +RFB C8 C9 H91 109.102 1.50 +RFB C8 C9 H92 109.102 1.50 +RFB C10 C9 H91 110.000 2.32 +RFB C10 C9 H92 110.000 2.32 +RFB H91 C9 H92 107.762 1.50 +RFB C9 C10 C11 114.506 3.00 +RFB C9 C10 H101 109.893 3.00 +RFB C9 C10 H102 109.893 3.00 +RFB C11 C10 H101 109.231 1.50 +RFB C11 C10 H102 109.231 1.50 +RFB H101 C10 H102 107.975 3.00 +RFB C10 C11 C12 121.667 3.00 +RFB C10 C11 H111 118.406 2.15 +RFB C12 C11 H111 119.927 1.50 +RFB C11 C12 N13 122.646 3.00 +RFB C11 C12 H121 118.472 3.00 +RFB N13 C12 H121 118.881 1.50 +RFB C8 N13 C12 116.876 3.00 +RFB C15 N14 C19 111.133 2.52 +RFB N14 C15 C16 109.396 1.50 +RFB N14 C15 H151 108.644 3.00 +RFB N14 C15 H152 108.644 3.00 +RFB C16 C15 H151 109.822 1.50 +RFB C16 C15 H152 109.822 1.50 +RFB H151 C15 H152 108.110 1.50 +RFB C15 C16 C17 112.013 3.00 +RFB C15 C16 H161 109.796 1.50 +RFB C15 C16 H162 109.796 1.50 +RFB C17 C16 H161 108.781 1.50 +RFB C17 C16 H162 108.781 1.50 +RFB H161 C16 H162 107.732 3.00 +RFB C16 C17 C18 121.736 1.78 +RFB C16 C17 C38 115.236 3.00 +RFB C18 C17 C38 123.028 1.96 +RFB C17 C18 C19 122.740 3.00 +RFB C17 C18 H181 118.662 3.00 +RFB C19 C18 H181 118.598 2.82 +RFB N14 C19 C18 113.561 3.00 +RFB N14 C19 C20 109.378 3.00 +RFB N14 C19 H119 108.335 2.43 +RFB C18 C19 C20 111.831 3.00 +RFB C18 C19 H119 108.545 2.95 +RFB C20 C19 H119 108.654 1.87 +RFB C19 C20 C21 112.583 3.00 +RFB C19 C20 N25 109.378 3.00 +RFB C19 C20 H220 109.196 1.50 +RFB C21 C20 N25 111.943 3.00 +RFB C21 C20 H220 108.939 1.69 +RFB N25 C20 H220 108.335 2.43 +RFB C20 C21 C22 112.203 1.50 +RFB C20 C21 H211 109.153 1.50 +RFB C20 C21 H212 109.153 1.50 +RFB C22 C21 H211 109.154 1.50 +RFB C22 C21 H212 109.154 1.50 +RFB H211 C21 H212 108.004 1.50 +RFB C21 C22 C23 109.566 1.50 +RFB C21 C22 C39 111.879 3.00 +RFB C21 C22 H222 107.539 2.72 +RFB C23 C22 C39 111.879 3.00 +RFB C23 C22 H222 107.539 2.72 +RFB C39 C22 H222 107.709 1.50 +RFB C22 C23 C24 109.541 2.06 +RFB C22 C23 H231 109.154 1.50 +RFB C22 C23 H232 109.154 1.50 +RFB C24 C23 H231 109.382 1.50 +RFB C24 C23 H232 109.382 1.50 +RFB H231 C23 H232 107.941 1.50 +RFB C23 C24 N25 111.177 1.81 +RFB C23 C24 H241 109.419 1.50 +RFB C23 C24 H242 109.419 1.50 +RFB N25 C24 H241 108.644 3.00 +RFB N25 C24 H242 108.644 3.00 +RFB H241 C24 H242 108.110 1.50 +RFB C20 N25 C24 111.133 2.52 +RFB C27 N26 C31 118.677 3.00 +RFB N26 C27 C28 111.829 3.00 +RFB N26 C27 H271 108.747 1.50 +RFB N26 C27 H272 108.747 1.50 +RFB C28 C27 H271 109.642 1.50 +RFB C28 C27 H272 109.642 1.50 +RFB H271 C27 H272 108.110 1.50 +RFB C27 C28 C29 110.773 2.04 +RFB C27 C28 H281 108.527 1.50 +RFB C27 C28 H282 108.527 1.50 +RFB C29 C28 H281 109.441 1.50 +RFB C29 C28 H282 109.441 1.50 +RFB H281 C28 H282 107.996 1.76 +RFB C28 C29 C30 111.674 3.00 +RFB C28 C29 H291 109.593 1.50 +RFB C28 C29 H292 109.593 1.50 +RFB C30 C29 H291 109.554 1.50 +RFB C30 C29 H292 109.554 1.50 +RFB H291 C29 H292 108.037 1.50 +RFB C29 C30 C31 112.816 2.85 +RFB C29 C30 H301 109.217 1.50 +RFB C29 C30 H302 109.217 1.50 +RFB C31 C30 H301 109.102 1.50 +RFB C31 C30 H302 109.102 1.50 +RFB H301 C30 H302 107.762 1.50 +RFB N26 C31 C30 122.351 3.00 +RFB N26 C31 C32 117.177 3.00 +RFB C30 C31 C32 120.473 3.00 +RFB C31 C32 C33 120.473 3.00 +RFB C31 C32 N37 117.177 3.00 +RFB C33 C32 N37 122.351 3.00 +RFB C32 C33 C34 112.816 2.85 +RFB C32 C33 H331 109.102 1.50 +RFB C32 C33 H332 109.102 1.50 +RFB C34 C33 H331 109.217 1.50 +RFB C34 C33 H332 109.217 1.50 +RFB H331 C33 H332 107.762 1.50 +RFB C33 C34 C35 111.674 3.00 +RFB C33 C34 H341 109.554 1.50 +RFB C33 C34 H342 109.554 1.50 +RFB C35 C34 H341 109.593 1.50 +RFB C35 C34 H342 109.593 1.50 +RFB H341 C34 H342 108.037 1.50 +RFB C34 C35 C36 110.773 2.04 +RFB C34 C35 H351 109.441 1.50 +RFB C34 C35 H352 109.441 1.50 +RFB C36 C35 H351 108.527 1.50 +RFB C36 C35 H352 108.527 1.50 +RFB H351 C35 H352 107.996 1.76 +RFB C35 C36 N37 111.829 3.00 +RFB C35 C36 H361 109.642 1.50 +RFB C35 C36 H362 109.642 1.50 +RFB N37 C36 H361 108.747 1.50 +RFB N37 C36 H362 108.747 1.50 +RFB H361 C36 H362 108.110 1.50 +RFB C32 N37 C36 118.677 3.00 +RFB C17 C38 H381 109.586 1.50 +RFB C17 C38 H382 109.586 1.50 +RFB C17 C38 H383 109.586 1.50 +RFB H381 C38 H382 109.274 3.00 +RFB H381 C38 H383 109.274 3.00 +RFB H382 C38 H383 109.274 3.00 +RFB C22 C39 C40 116.483 3.00 +RFB C22 C39 H391 107.696 1.50 +RFB C22 C39 H392 107.696 1.50 +RFB C40 C39 H391 107.985 1.50 +RFB C40 C39 H392 107.985 1.50 +RFB H391 C39 H392 107.221 1.50 +RFB C39 C40 C41 111.923 3.00 +RFB C39 C40 C45 111.923 3.00 +RFB C39 C40 H440 107.275 1.50 +RFB C41 C40 C45 110.144 1.87 +RFB C41 C40 H440 106.995 2.90 +RFB C45 C40 H440 106.995 2.90 +RFB C40 C41 C42 111.528 1.64 +RFB C40 C41 F46 110.524 2.52 +RFB C40 C41 H441 109.306 1.50 +RFB C42 C41 F46 108.740 1.50 +RFB C42 C41 H441 108.962 1.50 +RFB F46 C41 H441 108.886 1.50 +RFB C41 C42 C43 111.528 1.64 +RFB C41 C42 F47 108.740 1.50 +RFB C41 C42 H442 108.962 1.50 +RFB C43 C42 F47 110.524 2.52 +RFB C43 C42 H442 109.306 1.50 +RFB F47 C42 H442 108.886 1.50 +RFB C42 C43 C44 110.144 1.87 +RFB C42 C43 C50 113.115 1.50 +RFB C42 C43 H443 106.995 2.90 +RFB C44 C43 C50 113.115 1.50 +RFB C44 C43 H443 106.995 2.90 +RFB C50 C43 H443 107.576 1.50 +RFB C43 C44 C45 111.528 1.64 +RFB C43 C44 F48 110.524 2.52 +RFB C43 C44 H444 109.306 1.50 +RFB C45 C44 F48 108.740 1.50 +RFB C45 C44 H444 108.962 1.50 +RFB F48 C44 H444 108.886 1.50 +RFB C40 C45 C44 111.528 1.64 +RFB C40 C45 F49 110.524 2.52 +RFB C40 C45 H445 109.306 1.50 +RFB C44 C45 F49 108.740 1.50 +RFB C44 C45 H445 108.962 1.50 +RFB F49 C45 H445 108.886 1.50 +RFB C43 C50 C51 113.115 1.50 +RFB C43 C50 C55 113.115 1.50 +RFB C43 C50 H550 107.576 1.50 +RFB C51 C50 C55 110.144 1.87 +RFB C51 C50 H550 106.995 2.90 +RFB C55 C50 H550 106.995 2.90 +RFB C50 C51 C52 111.528 1.64 +RFB C50 C51 F56 110.524 2.52 +RFB C50 C51 H551 109.306 1.50 +RFB C52 C51 F56 108.740 1.50 +RFB C52 C51 H551 108.962 1.50 +RFB F56 C51 H551 108.886 1.50 +RFB C51 C52 C53 111.173 1.50 +RFB C51 C52 F57 108.740 1.50 +RFB C51 C52 H552 108.962 1.50 +RFB C53 C52 F57 109.405 1.50 +RFB C53 C52 H552 109.340 1.50 +RFB F57 C52 H552 108.886 1.50 +RFB C52 C53 C54 110.616 1.50 +RFB C52 C53 N60 111.209 3.00 +RFB C52 C53 H553 107.704 1.99 +RFB C54 C53 N60 111.209 3.00 +RFB C54 C53 H553 107.704 1.99 +RFB N60 C53 H553 108.115 1.50 +RFB C53 C54 C55 111.173 1.50 +RFB C53 C54 F58 109.405 1.50 +RFB C53 C54 H554 109.340 1.50 +RFB C55 C54 F58 108.740 1.50 +RFB C55 C54 H554 108.962 1.50 +RFB F58 C54 H554 108.886 1.50 +RFB C50 C55 C54 111.528 1.64 +RFB C50 C55 F59 110.524 2.52 +RFB C50 C55 H555 109.306 1.50 +RFB C54 C55 F59 108.740 1.50 +RFB C54 C55 H555 108.962 1.50 +RFB F59 C55 H555 108.886 1.50 +RFB C53 N60 C61 117.690 3.00 +RFB C53 N60 H601 112.405 3.00 +RFB C61 N60 H601 111.632 3.00 +RFB N60 C61 C63 112.924 2.91 +RFB N60 C61 C66 112.924 2.91 +RFB N60 C61 H611 108.178 1.50 +RFB C63 C61 C66 108.684 1.50 +RFB C63 C61 H611 107.782 1.50 +RFB C66 C61 H611 107.782 1.50 +RFB C63 C62 C69 110.017 1.50 +RFB C63 C62 H621 109.666 1.50 +RFB C63 C62 H622 109.666 1.50 +RFB C69 C62 H621 109.753 1.50 +RFB C69 C62 H622 109.753 1.50 +RFB H621 C62 H622 108.202 1.50 +RFB C61 C63 C62 109.584 1.50 +RFB C61 C63 C64 109.584 1.50 +RFB C61 C63 H631 109.541 1.50 +RFB C62 C63 C64 109.248 1.50 +RFB C62 C63 H631 109.497 1.50 +RFB C64 C63 H631 109.497 1.50 +RFB C63 C64 C65 110.017 1.50 +RFB C63 C64 H641 109.666 1.50 +RFB C63 C64 H642 109.666 1.50 +RFB C65 C64 H641 109.753 1.50 +RFB C65 C64 H642 109.753 1.50 +RFB H641 C64 H642 108.202 1.50 +RFB C64 C65 C67 109.647 1.50 +RFB C64 C65 C70 109.647 1.50 +RFB C64 C65 H651 109.507 1.50 +RFB C67 C65 C70 109.647 1.50 +RFB C67 C65 H651 109.507 1.50 +RFB C70 C65 H651 109.507 1.50 +RFB C61 C66 C67 109.584 1.50 +RFB C61 C66 C68 109.584 1.50 +RFB C61 C66 H661 109.541 1.50 +RFB C67 C66 C68 109.248 1.50 +RFB C67 C66 H661 109.497 1.50 +RFB C68 C66 H661 109.497 1.50 +RFB C65 C67 C66 110.017 1.50 +RFB C65 C67 H671 109.753 1.50 +RFB C65 C67 H672 109.753 1.50 +RFB C66 C67 H671 109.666 1.50 +RFB C66 C67 H672 109.666 1.50 +RFB H671 C67 H672 108.202 1.50 +RFB C66 C68 C69 110.017 1.50 +RFB C66 C68 H681 109.666 1.50 +RFB C66 C68 H682 109.666 1.50 +RFB C69 C68 H681 109.753 1.50 +RFB C69 C68 H682 109.753 1.50 +RFB H681 C68 H682 108.202 1.50 +RFB C62 C69 C68 109.647 1.50 +RFB C62 C69 C70 109.647 1.50 +RFB C62 C69 H691 109.507 1.50 +RFB C68 C69 C70 109.647 1.50 +RFB C68 C69 H691 109.507 1.50 +RFB C70 C69 H691 109.507 1.50 +RFB C65 C70 C69 109.536 1.50 +RFB C65 C70 H701 109.753 1.50 +RFB C65 C70 H702 109.753 1.50 +RFB C69 C70 H701 109.753 1.50 +RFB C69 C70 H702 109.753 1.50 +RFB H701 C70 H702 108.202 1.50 +RFB N14 RU N13 180.0 3.121 +RFB N14 RU N26 90.003 2.689 +RFB N14 RU N37 90.003 2.689 +RFB N14 RU N25 90.003 2.689 +RFB N14 RU N2 90.003 2.689 +RFB N13 RU N26 90.003 2.689 +RFB N13 RU N37 90.003 2.689 +RFB N13 RU N25 90.003 2.689 +RFB N13 RU N2 90.003 2.689 +RFB N26 RU N37 90.003 2.689 +RFB N26 RU N25 180.0 3.121 +RFB N26 RU N2 90.003 2.689 +RFB N37 RU N25 90.003 2.689 +RFB N37 RU N2 180.0 3.121 +RFB N25 RU N2 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -847,81 +987,81 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RFB var_1 F59 C55 C54 C53 180.000 20.000 3 -RFB var_2 C55 C54 C53 C52 -60.000 20.000 3 -RFB var_3 C54 C53 N60 C61 148.127 20.000 3 -RFB var_4 C53 N60 C61 C66 -82.280 20.000 3 -RFB var_5 N60 C61 C63 C64 180.000 20.000 3 -RFB var_6 N60 C61 C66 C68 -60.000 20.000 3 -RFB var_7 C61 C66 C67 C65 60.020 20.000 3 -RFB var_8 C61 C66 C68 C69 -60.000 20.000 3 -RFB var_9 C66 C68 C69 C62 60.000 20.000 3 -RFB var_10 C68 C69 C70 C65 60.038 20.000 3 -RFB var_11 C69 C70 C65 C64 59.974 20.000 3 -RFB var_12 C70 C65 C67 C66 59.953 20.000 3 -RFB var_13 C70 C65 C64 C63 -59.979 20.000 3 -RFB var_14 C65 C64 C63 C61 -60.037 20.000 3 -RFB var_15 C68 C69 C62 C63 -60.000 20.000 3 -RFB var_16 C69 C62 C63 C64 -60.000 20.000 3 -RFB var_17 C54 C53 C52 C51 60.000 20.000 3 -RFB var_18 C53 C52 C51 F56 180.000 20.000 3 -RFB var_19 F59 C55 C50 C43 60.000 20.000 3 -RFB var_20 C55 C50 C51 C52 60.000 20.000 3 -RFB var_21 C55 C50 C43 C44 -53.622 20.000 3 -RFB var_22 C50 C43 C42 C41 180.000 20.000 3 -RFB var_23 C43 C42 C41 F46 60.000 20.000 3 -RFB var_24 C50 C43 C44 C45 180.000 20.000 3 -RFB var_25 C43 C44 C45 C40 60.000 20.000 3 -RFB var_26 C44 C45 C40 C39 180.000 20.000 3 -RFB var_27 C45 C40 C41 C42 60.000 20.000 3 -RFB var_28 C45 C40 C39 C22 -66.053 20.000 3 -RFB var_29 C40 C39 C22 C23 174.239 20.000 3 -RFB var_30 C39 C22 C21 C20 -60.000 20.000 3 -RFB var_31 C39 C22 C23 C24 60.000 20.000 3 -RFB var_32 C22 C23 C24 N25 60.000 20.000 3 -RFB var_33 C23 C24 N25 RU 180.000 20.000 1 -RFB var_34 C24 N25 C20 C19 180.000 20.000 1 -RFB var_35 N25 C20 C21 C22 -60.000 20.000 3 -RFB var_36 N25 C20 C19 N14 60.000 20.000 3 -RFB var_37 C20 C19 C18 C17 180.000 20.000 1 -RFB var_38 C19 C18 C17 C16 0.000 20.000 1 -RFB var_39 C18 C17 C38 H381 -0.039 20.000 1 -RFB var_40 C18 C17 C16 C15 30.000 20.000 3 -RFB var_41 C17 C16 C15 N14 0.000 20.000 3 -RFB var_42 C20 C19 N14 RU -30.000 20.000 1 -RFB var_43 C19 N14 C15 C16 -60.000 20.000 1 -RFB var_44 C20 N25 RU N14 0.000 20.000 1 -RFB var_45 C7 N2 RU N13 0.000 20.000 1 -RFB var_46 C19 N14 RU N25 0.000 20.000 1 -RFB var_47 C31 N26 RU N37 0.000 20.000 1 -RFB var_48 C32 N37 RU N26 0.000 20.000 1 -RFB var_49 RU N37 C36 C35 -150.000 20.000 1 -RFB var_50 N37 C36 C35 C34 -60.000 20.000 3 -RFB var_51 C36 C35 C34 C33 60.000 20.000 3 -RFB var_52 C35 C34 C33 C32 -60.000 20.000 3 -RFB CONST_1 RU N37 C32 C31 0.000 0.000 0 -RFB var_53 N37 C32 C33 C34 30.000 20.000 3 -RFB var_54 N37 C32 C31 N26 0.000 20.000 1 -RFB var_55 C32 C31 C30 C29 -150.000 20.000 3 -RFB var_56 C31 C30 C29 C28 -60.000 20.000 3 -RFB var_57 C30 C29 C28 C27 60.000 20.000 3 -RFB var_58 C29 C28 C27 N26 -60.000 20.000 3 -RFB CONST_2 C32 C31 N26 RU 0.000 0.000 0 -RFB var_59 C31 N26 C27 C28 30.000 20.000 1 -RFB var_60 C8 N13 RU N2 0.000 20.000 1 -RFB var_61 RU N13 C12 C11 -150.000 20.000 1 -RFB var_62 N13 C12 C11 C10 0.000 20.000 1 -RFB var_63 C12 C11 C10 C9 -30.000 20.000 1 -RFB var_64 C11 C10 C9 C8 60.000 20.000 3 -RFB CONST_3 RU N13 C8 C7 0.000 0.000 0 -RFB var_65 N13 C8 C9 C10 -30.000 20.000 3 -RFB var_66 N13 C8 C7 C6 180.000 20.000 1 -RFB CONST_4 C8 C7 N2 RU 0.000 0.000 0 -RFB var_67 C7 N2 C3 C4 -30.000 20.000 1 -RFB var_68 C8 C7 C6 C5 -150.000 20.000 1 -RFB var_69 C7 C6 C5 C4 0.000 20.000 1 -RFB var_70 C6 C5 C4 C3 -30.000 20.000 1 -RFB var_71 C5 C4 C3 N2 60.000 20.000 3 +RFB sp2_sp3_49 C7 N2 C3 C4 0.000 20.0 6 +RFB sp2_sp2_19 C6 C7 N2 C3 0.000 5.0 1 +RFB sp2_sp2_5 C11 C12 N13 C8 0.000 5.0 1 +RFB sp2_sp3_13 C19 N14 C15 C16 0.000 20.0 6 +RFB sp2_sp3_58 C15 N14 C19 C18 0.000 20.0 6 +RFB sp3_sp3_10 N14 C15 C16 C17 -60.000 10.0 3 +RFB sp2_sp3_19 C38 C17 C16 C15 180.000 20.0 6 +RFB sp2_sp2_7 C16 C17 C18 C19 0.000 5.0 1 +RFB sp2_sp2_10 C38 C17 C18 H181 0.000 5.0 1 +RFB sp2_sp3_61 C16 C17 C38 H381 150.000 20.0 6 +RFB sp2_sp3_22 C17 C18 C19 N14 0.000 20.0 6 +RFB sp3_sp3_307 N14 C19 C20 C21 180.000 10.0 3 +RFB sp3_sp3_22 C19 C20 C21 C22 -60.000 10.0 3 +RFB sp2_sp3_68 C24 N25 C20 C19 120.000 20.0 6 +RFB sp3_sp3_29 C20 C21 C22 C39 60.000 10.0 3 +RFB sp3_sp3_109 N2 C3 C4 C5 -60.000 10.0 3 +RFB sp3_sp3_40 C39 C22 C23 C24 -60.000 10.0 3 +RFB sp3_sp3_316 C21 C22 C39 C40 180.000 10.0 3 +RFB sp3_sp3_46 C22 C23 C24 N25 -60.000 10.0 3 +RFB sp2_sp3_28 C20 N25 C24 C23 0.000 20.0 6 +RFB sp2_sp3_31 C31 N26 C27 C28 0.000 20.0 6 +RFB sp2_sp2_27 C30 C31 N26 C27 0.000 5.0 1 +RFB sp3_sp3_55 N26 C27 C28 C29 -60.000 10.0 3 +RFB sp3_sp3_64 C27 C28 C29 C30 60.000 10.0 3 +RFB sp3_sp3_73 C28 C29 C30 C31 -60.000 10.0 3 +RFB sp2_sp3_34 N26 C31 C30 C29 0.000 20.0 6 +RFB sp2_sp2_29 C30 C31 C32 C33 180.000 5.0 2 +RFB sp2_sp2_32 N26 C31 C32 N37 180.000 5.0 2 +RFB sp2_sp3_52 C6 C5 C4 C3 0.000 20.0 6 +RFB sp2_sp3_43 C31 C32 C33 C34 180.000 20.0 6 +RFB sp2_sp2_33 C33 C32 N37 C36 0.000 5.0 1 +RFB sp3_sp3_82 C32 C33 C34 C35 -60.000 10.0 3 +RFB sp3_sp3_91 C33 C34 C35 C36 60.000 10.0 3 +RFB sp3_sp3_100 C34 C35 C36 N37 -60.000 10.0 3 +RFB sp2_sp3_46 C32 N37 C36 C35 0.000 20.0 6 +RFB sp3_sp3_325 C22 C39 C40 C41 180.000 10.0 3 +RFB sp3_sp3_122 C39 C40 C41 F46 60.000 10.0 3 +RFB sp3_sp3_338 C39 C40 C45 F49 180.000 10.0 3 +RFB sp3_sp3_131 F46 C41 C42 F47 -60.000 10.0 3 +RFB sp2_sp2_11 C4 C5 C6 C7 0.000 5.0 1 +RFB sp2_sp2_14 H51 C5 C6 H61 0.000 5.0 1 +RFB sp3_sp3_139 F47 C42 C43 C44 -60.000 10.0 3 +RFB sp3_sp3_146 C42 C43 C44 F48 60.000 10.0 3 +RFB sp3_sp3_343 C42 C43 C50 C51 180.000 10.0 3 +RFB sp3_sp3_158 F48 C44 C45 F49 60.000 10.0 3 +RFB sp3_sp3_167 C43 C50 C51 F56 60.000 10.0 3 +RFB sp3_sp3_356 C43 C50 C55 F59 180.000 10.0 3 +RFB sp3_sp3_176 F56 C51 C52 F57 -60.000 10.0 3 +RFB sp2_sp2_15 C5 C6 C7 N2 0.000 5.0 1 +RFB sp2_sp2_18 H61 C6 C7 C8 0.000 5.0 1 +RFB sp3_sp3_185 F57 C52 C53 N60 60.000 10.0 3 +RFB sp3_sp3_194 N60 C53 C54 F58 -60.000 10.0 3 +RFB sp3_sp3_362 C52 C53 N60 C61 -60.000 10.0 3 +RFB sp3_sp3_203 F58 C54 C55 F59 60.000 10.0 3 +RFB sp3_sp3_369 C63 C61 N60 C53 60.000 10.0 3 +RFB sp3_sp3_214 N60 C61 C63 C62 180.000 10.0 3 +RFB sp3_sp3_376 N60 C61 C66 C67 60.000 10.0 3 +RFB sp2_sp2_21 C6 C7 C8 C9 180.000 5.0 2 +RFB sp2_sp2_24 N2 C7 C8 N13 180.000 5.0 2 +RFB sp3_sp3_217 C69 C62 C63 C61 -60.000 10.0 3 +RFB sp3_sp3_226 C63 C62 C69 C68 60.000 10.0 3 +RFB sp3_sp3_253 C61 C63 C64 C65 -60.000 10.0 3 +RFB sp3_sp3_262 C63 C64 C65 C67 60.000 10.0 3 +RFB sp3_sp3_271 C64 C65 C67 C66 -60.000 10.0 3 +RFB sp3_sp3_289 C64 C65 C70 C69 -60.000 10.0 3 +RFB sp3_sp3_280 C61 C66 C67 C65 60.000 10.0 3 +RFB sp3_sp3_244 C61 C66 C68 C69 60.000 10.0 3 +RFB sp3_sp3_235 C66 C68 C69 C62 -60.000 10.0 3 +RFB sp3_sp3_298 C62 C69 C70 C65 60.000 10.0 3 +RFB sp2_sp2_25 C9 C8 N13 C12 0.000 5.0 1 +RFB sp2_sp3_4 C7 C8 C9 C10 180.000 20.0 6 +RFB sp3_sp3_1 C11 C10 C9 C8 -60.000 10.0 3 +RFB sp2_sp3_7 C12 C11 C10 C9 0.000 20.0 6 +RFB sp2_sp2_1 C10 C11 C12 N13 0.000 5.0 1 +RFB sp2_sp2_4 H111 C11 C12 H121 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -931,104 +1071,165 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RFB chir_01 N14 RU C15 C19 positiv . . . . . -RFB chir_02 C19 N14 C18 C20 negativ . . . . . -RFB chir_03 C20 C19 C21 N25 positiv . . . . . -RFB chir_04 C22 C21 C23 C39 positiv . . . . . -RFB chir_05 N25 RU C20 C24 negativ . . . . . -RFB chir_06 C40 C39 C41 C45 negativ . . . . . -RFB chir_07 C41 C40 C42 F46 positiv . . . . . -RFB chir_08 C42 C41 C43 F47 negativ . . . . . -RFB chir_09 C43 C42 C44 C50 negativ . . . . . -RFB chir_10 C44 C43 C45 F48 negativ . . . . . -RFB chir_11 C45 C40 C44 F49 negativ . . . . . -RFB chir_12 C50 C43 C51 C55 negativ . . . . . -RFB chir_13 C51 C50 C52 F56 negativ . . . . . -RFB chir_14 C52 C51 C53 F57 positiv . . . . . -RFB chir_15 C53 C52 C54 N60 positiv . . . . . -RFB chir_16 C54 C53 C55 F58 positiv . . . . . -RFB chir_17 C55 C50 C54 F59 positiv . . . . . -RFB chir_18 C61 N60 C63 C66 negativ . . . . . -RFB chir_19 C63 C61 C62 C64 negativ . . . . . -RFB chir_20 C65 C64 C67 C70 positiv . . . . . -RFB chir_21 C66 C61 C67 C68 negativ . . . . . -RFB chir_22 C69 C62 C68 C70 negativ . . . . . -RFB chir_23 RU N25 N26 N13 cross4 N2 N37 N14 . . +RFB chir_1 C19 N14 C20 C18 positive +RFB chir_2 C20 N25 C19 C21 negative +RFB chir_3 C22 C21 C23 C39 negative +RFB chir_4 C40 C41 C45 C39 negative +RFB chir_5 C41 F46 C42 C40 positive +RFB chir_6 C42 F47 C41 C43 negative +RFB chir_7 C43 C42 C44 C50 negative +RFB chir_8 C44 F48 C45 C43 positive +RFB chir_9 C45 F49 C44 C40 positive +RFB chir_10 C50 C51 C55 C43 negative +RFB chir_11 C51 F56 C52 C50 positive +RFB chir_12 C52 F57 C51 C53 negative +RFB chir_13 C53 N60 C52 C54 negative +RFB chir_14 C54 F58 C55 C53 positive +RFB chir_15 C55 F59 C54 C50 positive +RFB chir_16 C61 N60 C63 C66 both +RFB chir_17 C63 C61 C62 C64 both +RFB chir_18 C65 C64 C67 C70 both +RFB chir_19 C66 C61 C67 C68 both +RFB chir_20 C69 C62 C68 C70 both +RFB chir_21 N60 C53 C61 H601 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RFB plan-1 N2 0.020 -RFB plan-1 RU 0.020 -RFB plan-1 C3 0.020 -RFB plan-1 C7 0.020 -RFB plan-2 C5 0.020 -RFB plan-2 C4 0.020 -RFB plan-2 C6 0.020 -RFB plan-2 H51 0.020 -RFB plan-2 H61 0.020 -RFB plan-3 C6 0.020 -RFB plan-3 C5 0.020 -RFB plan-3 C7 0.020 -RFB plan-3 H61 0.020 -RFB plan-3 H51 0.020 -RFB plan-4 C7 0.020 -RFB plan-4 N2 0.020 -RFB plan-4 C6 0.020 -RFB plan-4 C8 0.020 -RFB plan-4 H61 0.020 -RFB plan-5 C8 0.020 -RFB plan-5 C7 0.020 -RFB plan-5 C9 0.020 -RFB plan-5 N13 0.020 -RFB plan-6 C11 0.020 -RFB plan-6 C10 0.020 -RFB plan-6 C12 0.020 -RFB plan-6 H111 0.020 -RFB plan-6 H121 0.020 -RFB plan-7 C12 0.020 -RFB plan-7 C11 0.020 -RFB plan-7 N13 0.020 -RFB plan-7 H121 0.020 -RFB plan-7 H111 0.020 -RFB plan-8 N13 0.020 -RFB plan-8 RU 0.020 -RFB plan-8 C8 0.020 -RFB plan-8 C12 0.020 -RFB plan-8 H121 0.020 -RFB plan-9 C17 0.020 -RFB plan-9 C16 0.020 -RFB plan-9 C18 0.020 -RFB plan-9 C38 0.020 -RFB plan-9 H181 0.020 -RFB plan-10 C18 0.020 -RFB plan-10 C17 0.020 -RFB plan-10 C19 0.020 -RFB plan-10 H181 0.020 -RFB plan-11 N26 0.020 -RFB plan-11 RU 0.020 -RFB plan-11 C27 0.020 -RFB plan-11 C31 0.020 -RFB plan-12 C31 0.020 -RFB plan-12 N26 0.020 -RFB plan-12 C30 0.020 -RFB plan-12 C32 0.020 -RFB plan-13 C32 0.020 -RFB plan-13 C31 0.020 -RFB plan-13 C33 0.020 -RFB plan-13 N37 0.020 -RFB plan-14 N37 0.020 -RFB plan-14 RU 0.020 -RFB plan-14 C32 0.020 -RFB plan-14 C36 0.020 -RFB plan-15 N60 0.020 -RFB plan-15 C53 0.020 -RFB plan-15 C61 0.020 -RFB plan-15 H601 0.020 +RFB plan-1 C4 0.020 +RFB plan-1 C5 0.020 +RFB plan-1 C6 0.020 +RFB plan-1 H51 0.020 +RFB plan-2 C5 0.020 +RFB plan-2 C6 0.020 +RFB plan-2 C7 0.020 +RFB plan-2 H61 0.020 +RFB plan-3 C6 0.020 +RFB plan-3 C7 0.020 +RFB plan-3 C8 0.020 +RFB plan-3 N2 0.020 +RFB plan-4 C7 0.020 +RFB plan-4 C8 0.020 +RFB plan-4 C9 0.020 +RFB plan-4 N13 0.020 +RFB plan-5 C10 0.020 +RFB plan-5 C11 0.020 +RFB plan-5 C12 0.020 +RFB plan-5 H111 0.020 +RFB plan-6 C11 0.020 +RFB plan-6 C12 0.020 +RFB plan-6 H121 0.020 +RFB plan-6 N13 0.020 +RFB plan-7 C16 0.020 +RFB plan-7 C17 0.020 +RFB plan-7 C18 0.020 +RFB plan-7 C38 0.020 +RFB plan-8 C17 0.020 +RFB plan-8 C18 0.020 +RFB plan-8 C19 0.020 +RFB plan-8 H181 0.020 +RFB plan-9 C30 0.020 +RFB plan-9 C31 0.020 +RFB plan-9 C32 0.020 +RFB plan-9 N26 0.020 +RFB plan-10 C31 0.020 +RFB plan-10 C32 0.020 +RFB plan-10 C33 0.020 +RFB plan-10 N37 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RFB ring-1 N2 NO +RFB ring-1 C3 NO +RFB ring-1 C4 NO +RFB ring-1 C5 NO +RFB ring-1 C6 NO +RFB ring-1 C7 NO +RFB ring-2 C8 NO +RFB ring-2 C9 NO +RFB ring-2 C10 NO +RFB ring-2 C11 NO +RFB ring-2 C12 NO +RFB ring-2 N13 NO +RFB ring-3 N14 NO +RFB ring-3 C15 NO +RFB ring-3 C16 NO +RFB ring-3 C17 NO +RFB ring-3 C18 NO +RFB ring-3 C19 NO +RFB ring-4 C20 NO +RFB ring-4 C21 NO +RFB ring-4 C22 NO +RFB ring-4 C23 NO +RFB ring-4 C24 NO +RFB ring-4 N25 NO +RFB ring-5 N26 NO +RFB ring-5 C27 NO +RFB ring-5 C28 NO +RFB ring-5 C29 NO +RFB ring-5 C30 NO +RFB ring-5 C31 NO +RFB ring-6 C32 NO +RFB ring-6 C33 NO +RFB ring-6 C34 NO +RFB ring-6 C35 NO +RFB ring-6 C36 NO +RFB ring-6 N37 NO +RFB ring-7 C40 NO +RFB ring-7 C41 NO +RFB ring-7 C42 NO +RFB ring-7 C43 NO +RFB ring-7 C44 NO +RFB ring-7 C45 NO +RFB ring-8 C50 NO +RFB ring-8 C51 NO +RFB ring-8 C52 NO +RFB ring-8 C53 NO +RFB ring-8 C54 NO +RFB ring-8 C55 NO +RFB ring-9 C61 NO +RFB ring-9 C62 NO +RFB ring-9 C63 NO +RFB ring-9 C66 NO +RFB ring-9 C68 NO +RFB ring-9 C69 NO +RFB ring-10 C61 NO +RFB ring-10 C63 NO +RFB ring-10 C64 NO +RFB ring-10 C65 NO +RFB ring-10 C66 NO +RFB ring-10 C67 NO +RFB ring-11 C62 NO +RFB ring-11 C63 NO +RFB ring-11 C64 NO +RFB ring-11 C65 NO +RFB ring-11 C69 NO +RFB ring-11 C70 NO +RFB ring-12 C65 NO +RFB ring-12 C66 NO +RFB ring-12 C67 NO +RFB ring-12 C68 NO +RFB ring-12 C69 NO +RFB ring-12 C70 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RFB acedrg 290 "dictionary generator" +RFB acedrg_database 12 "data source" +RFB rdkit 2019.09.1 "Chemoinformatics tool" +RFB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RFB servalcat 0.4.62 'optimization tool' diff --git a/r/RHD.cif b/r/RHD.cif index 49ea92f8c7..51a93b384a 100644 --- a/r/RHD.cif +++ b/r/RHD.cif @@ -7,37 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHD RHD 'RHODIUM HEXAMINE ION ' NON-POLYMER 19 7 . +RHD RHD "RHODIUM HEXAMINE ION" NON-POLYMER 24 6 . data_comp_RHD + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHD N6 N NH2 0.000 0.017 0.043 -0.016 -RHD HN62 H H 0.000 0.482 -0.621 -0.616 -RHD HN63 H H 0.000 0.049 0.563 0.848 -RHD RH RH RH 3.000 -1.609 0.516 -0.880 -RHD N5 N NH2 0.000 -3.295 0.921 -1.658 -RHD HN53 H H 0.000 -3.537 0.140 -2.249 -RHD HN52 H H 0.000 -3.568 1.826 -1.304 -RHD N2 N NH2 0.000 -0.997 2.277 -1.145 -RHD HN23 H H 0.000 -1.759 2.888 -0.892 -RHD HN22 H H 0.000 -0.047 2.206 -1.478 -RHD N3 N NH2 0.000 -0.942 -0.042 -2.555 -RHD HN33 H H 0.000 -0.492 -0.932 -2.404 -RHD HN32 H H 0.000 -1.189 0.677 -3.218 -RHD N4 N NH2 0.000 -2.324 1.009 0.828 -RHD HN43 H H 0.000 -2.436 0.156 1.355 -RHD HN42 H H 0.000 -2.429 2.013 0.821 -RHD N1 N NH2 0.000 -2.243 -1.261 -0.544 -RHD HN13 H H 0.000 -2.982 -1.184 0.139 -RHD HN12 H H 0.000 -1.697 -1.881 -1.124 +RHD RH RH RH RH 0.00 -6.712 12.072 37.104 +RHD N1 N1 N N33 0 -5.573 13.430 36.054 +RHD N2 N2 N N33 0 -6.022 10.502 35.964 +RHD N3 N3 N N33 0 -7.788 10.717 38.215 +RHD N4 N4 N N33 0 -7.466 13.604 38.239 +RHD N5 N5 N N33 0 -5.162 11.904 38.450 +RHD N6 N6 N N33 0 -8.288 12.311 35.798 +RHD HN11 HN11 H H 0 -6.056 13.857 35.429 +RHD HN12 HN12 H H 0 -4.887 13.025 35.640 +RHD HN13 HN13 H H 0 -5.231 14.051 36.605 +RHD HN21 HN21 H H 0 -6.706 9.987 35.692 +RHD HN22 HN22 H H 0 -5.457 9.980 36.427 +RHD HN23 HN23 H H 0 -5.592 10.794 35.233 +RHD HN31 HN31 H H 0 -8.670 10.792 38.069 +RHD HN32 HN32 H H 0 -7.644 10.836 39.093 +RHD HN33 HN33 H H 0 -7.545 9.877 38.008 +RHD HN41 HN41 H H 0 -8.364 13.592 38.235 +RHD HN42 HN42 H H 0 -7.199 14.401 37.923 +RHD HN43 HN43 H H 0 -7.191 13.537 39.091 +RHD HN51 HN51 H H 0 -5.474 11.795 39.284 +RHD HN52 HN52 H H 0 -4.654 12.645 38.443 +RHD HN53 HN53 H H 0 -4.630 11.206 38.262 +RHD HN61 HN61 H H 0 -9.075 12.182 36.209 +RHD HN62 HN62 H H 0 -8.233 11.726 35.120 +RHD HN63 HN63 H H 0 -8.300 13.137 35.446 loop_ _chem_comp_tree.comp_id @@ -45,53 +53,89 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RHD N6 n/a RH START -RHD HN62 N6 . . -RHD HN63 N6 . . -RHD RH N6 N1 . -RHD N5 RH HN52 . -RHD HN53 N5 . . -RHD HN52 N5 . . -RHD N2 RH HN22 . -RHD HN23 N2 . . -RHD HN22 N2 . . -RHD N3 RH HN32 . -RHD HN33 N3 . . -RHD HN32 N3 . . -RHD N4 RH HN42 . -RHD HN43 N4 . . -RHD HN42 N4 . . -RHD N1 RH HN12 . -RHD HN13 N1 . . -RHD HN12 N1 . END +RHD N6 n/a RH START +RHD HN62 N6 . . +RHD HN63 N6 . . +RHD RH N6 N1 . +RHD N5 RH HN52 . +RHD HN53 N5 . . +RHD HN52 N5 . . +RHD N2 RH HN22 . +RHD HN23 N2 . . +RHD HN22 N2 . . +RHD N3 RH HN32 . +RHD HN33 N3 . . +RHD HN32 N3 . . +RHD N4 RH HN42 . +RHD HN43 N4 . . +RHD HN42 N4 . . +RHD N1 RH HN12 . +RHD HN13 N1 . . +RHD HN12 N1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHD N1 N(H)3 +RHD N2 N(H)3 +RHD N3 N(H)3 +RHD N4 N(H)3 +RHD N5 N(H)3 +RHD N6 N(H)3 +RHD HN11 H(NHH) +RHD HN12 H(NHH) +RHD HN13 H(NHH) +RHD HN21 H(NHH) +RHD HN22 H(NHH) +RHD HN23 H(NHH) +RHD HN31 H(NHH) +RHD HN32 H(NHH) +RHD HN33 H(NHH) +RHD HN41 H(NHH) +RHD HN42 H(NHH) +RHD HN43 H(NHH) +RHD HN51 H(NHH) +RHD HN52 H(NHH) +RHD HN53 H(NHH) +RHD HN61 H(NHH) +RHD HN62 H(NHH) +RHD HN63 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHD N1 RH single 1.899 0.020 1.899 0.020 -RHD N2 RH single 1.899 0.020 1.899 0.020 -RHD N3 RH single 1.900 0.020 1.900 0.020 -RHD N4 RH single 1.901 0.020 1.901 0.020 -RHD N5 RH single 1.901 0.020 1.901 0.020 -RHD RH N6 single 1.900 0.020 1.900 0.020 -RHD HN12 N1 single 1.036 0.016 0.914 0.007 -RHD HN13 N1 single 1.036 0.016 0.914 0.007 -RHD HN22 N2 single 1.036 0.016 0.914 0.007 -RHD HN23 N2 single 1.036 0.016 0.914 0.007 -RHD HN32 N3 single 1.036 0.016 0.914 0.007 -RHD HN33 N3 single 1.036 0.016 0.914 0.007 -RHD HN42 N4 single 1.036 0.016 0.914 0.007 -RHD HN43 N4 single 1.036 0.016 0.914 0.007 -RHD HN52 N5 single 1.036 0.016 0.914 0.007 -RHD HN53 N5 single 1.036 0.016 0.914 0.007 -RHD HN62 N6 single 1.036 0.016 0.914 0.007 -RHD HN63 N6 single 1.036 0.016 0.914 0.007 +RHD RH N1 SING n 2.05 0.04 2.05 0.04 +RHD RH N2 SING n 2.05 0.04 2.05 0.04 +RHD RH N3 SING n 2.05 0.04 2.05 0.04 +RHD RH N4 SING n 2.05 0.04 2.05 0.04 +RHD RH N5 SING n 2.05 0.04 2.05 0.04 +RHD RH N6 SING n 2.05 0.04 2.05 0.04 +RHD N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N2 HN21 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N2 HN22 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N2 HN23 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N5 HN53 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 +RHD N6 HN63 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,98 +144,71 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHD HN62 N6 HN63 106.760 3.000 -RHD HN62 N6 RH 106.689 3.000 -RHD HN63 N6 RH 106.746 3.000 -RHD N6 RH N5 180.000 3.000 -RHD N6 RH N2 89.993 3.000 -RHD N6 RH N3 90.029 3.000 -RHD N6 RH N4 89.996 3.000 -RHD N6 RH N1 90.007 3.000 -RHD N5 RH N2 89.999 3.000 -RHD N5 RH N3 89.984 3.000 -RHD N2 RH N3 89.997 3.000 -RHD N5 RH N4 89.990 3.000 -RHD N2 RH N4 89.994 3.000 -RHD N3 RH N4 179.972 3.000 -RHD N5 RH N1 90.001 3.000 -RHD N2 RH N1 180.000 3.000 -RHD N3 RH N1 90.003 3.000 -RHD N4 RH N1 90.006 3.000 -RHD RH N5 HN53 106.676 3.000 -RHD RH N5 HN52 106.697 3.000 -RHD HN53 N5 HN52 106.672 3.000 -RHD RH N2 HN23 106.737 3.000 -RHD RH N2 HN22 106.726 3.000 -RHD HN23 N2 HN22 106.666 3.000 -RHD RH N3 HN33 106.677 3.000 -RHD RH N3 HN32 106.719 3.000 -RHD HN33 N3 HN32 106.737 3.000 -RHD RH N4 HN43 106.684 3.000 -RHD RH N4 HN42 106.683 3.000 -RHD HN43 N4 HN42 106.691 3.000 -RHD RH N1 HN13 106.725 3.000 -RHD RH N1 HN12 106.700 3.000 -RHD HN13 N1 HN12 106.718 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -RHD var_1 HN63 N6 RH N1 -111.197 20.000 3 -RHD var_2 N6 RH N5 HN52 87.994 20.000 3 -RHD var_3 N6 RH N2 HN22 44.998 20.000 3 -RHD var_4 N6 RH N3 HN32 -134.976 20.000 3 -RHD var_5 N6 RH N4 HN42 111.222 20.000 3 -RHD var_6 N6 RH N1 HN12 -68.813 20.000 3 +RHD RH N1 HN11 109.47 5.0 +RHD RH N1 HN12 109.47 5.0 +RHD RH N1 HN13 109.47 5.0 +RHD RH N2 HN21 109.47 5.0 +RHD RH N2 HN22 109.47 5.0 +RHD RH N2 HN23 109.47 5.0 +RHD RH N3 HN31 109.47 5.0 +RHD RH N3 HN32 109.47 5.0 +RHD RH N3 HN33 109.47 5.0 +RHD RH N4 HN41 109.47 5.0 +RHD RH N4 HN42 109.47 5.0 +RHD RH N4 HN43 109.47 5.0 +RHD RH N5 HN51 109.47 5.0 +RHD RH N5 HN52 109.47 5.0 +RHD RH N5 HN53 109.47 5.0 +RHD RH N6 HN61 109.47 5.0 +RHD RH N6 HN62 109.47 5.0 +RHD RH N6 HN63 109.47 5.0 +RHD HN11 N1 HN12 107.512 3.00 +RHD HN11 N1 HN13 107.512 3.00 +RHD HN12 N1 HN13 107.512 3.00 +RHD HN21 N2 HN22 107.512 3.00 +RHD HN21 N2 HN23 107.512 3.00 +RHD HN22 N2 HN23 107.512 3.00 +RHD HN31 N3 HN32 107.512 3.00 +RHD HN31 N3 HN33 107.512 3.00 +RHD HN32 N3 HN33 107.512 3.00 +RHD HN41 N4 HN42 107.512 3.00 +RHD HN41 N4 HN43 107.512 3.00 +RHD HN42 N4 HN43 107.512 3.00 +RHD HN51 N5 HN52 107.512 3.00 +RHD HN51 N5 HN53 107.512 3.00 +RHD HN52 N5 HN53 107.512 3.00 +RHD HN61 N6 HN62 107.512 3.00 +RHD HN61 N6 HN63 107.512 3.00 +RHD HN62 N6 HN63 107.512 3.00 +RHD N1 RH N4 90.1 5.91 +RHD N1 RH N5 90.1 5.91 +RHD N1 RH N2 90.1 5.91 +RHD N1 RH N3 180.0 7.319 +RHD N1 RH N6 90.1 5.91 +RHD N4 RH N5 90.1 5.91 +RHD N4 RH N2 180.0 7.319 +RHD N4 RH N3 90.1 5.91 +RHD N4 RH N6 90.1 5.91 +RHD N5 RH N2 90.1 5.91 +RHD N5 RH N3 90.1 5.91 +RHD N5 RH N6 180.0 7.319 +RHD N2 RH N3 90.1 5.91 +RHD N2 RH N6 90.1 5.91 +RHD N3 RH N6 90.1 5.91 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RHD chir_01 RH N6 N5 N2 cross4 N4 N1 N3 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHD acedrg 289 "dictionary generator" +RHD acedrg_database 12 "data source" +RHD rdkit 2019.09.1 "Chemoinformatics tool" +RHD servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -RHD plan-1 N1 0.020 -RHD plan-1 RH 0.020 -RHD plan-1 HN12 0.020 -RHD plan-1 HN13 0.020 -RHD plan-2 N2 0.020 -RHD plan-2 RH 0.020 -RHD plan-2 HN22 0.020 -RHD plan-2 HN23 0.020 -RHD plan-3 N3 0.020 -RHD plan-3 RH 0.020 -RHD plan-3 HN32 0.020 -RHD plan-3 HN33 0.020 -RHD plan-4 N4 0.020 -RHD plan-4 RH 0.020 -RHD plan-4 HN42 0.020 -RHD plan-4 HN43 0.020 -RHD plan-5 N5 0.020 -RHD plan-5 RH 0.020 -RHD plan-5 HN52 0.020 -RHD plan-5 HN53 0.020 -RHD plan-6 N6 0.020 -RHD plan-6 RH 0.020 -RHD plan-6 HN62 0.020 -RHD plan-6 HN63 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RHD servalcat 0.4.62 'optimization tool' diff --git a/r/RHE.cif b/r/RHE.cif new file mode 100644 index 0000000000..20f5b5e8a6 --- /dev/null +++ b/r/RHE.cif @@ -0,0 +1,262 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RHE RHE rhe NON-POLYMER 1 1 '.' + +data_comp_RHE +_chem_comp.id RHE +_chem_comp.name "rhenium (IV) hexachloride" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Cl6 Re" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "hexachlororhenate ion" +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2010-03-22 +_chem_comp.pdbx_modified_date 2020-06-17 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 398.925 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code RHE +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 3LYA +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +RHE RE RE RE RE 0 0 N N N N N N -28.016 38.720 12.508 RE RHE 1 +RHE CL1 CL1 CL CL 0 0 N N N N N N -26.162 38.924 11.061 CL1 RHE 2 +RHE CL2 CL2 CL CL 0 0 N N N N N N -29.870 38.516 13.955 CL2 RHE 3 +RHE CL3 CL3 CL CL 0 0 N N N N N N -29.358 39.877 10.950 CL3 RHE 4 +RHE CL4 CL4 CL CL 0 0 N N N N N N -26.674 37.563 14.066 CL4 RHE 5 +RHE CL5 CL5 CL CL 0 0 N N N N N N -27.441 40.767 13.533 CL5 RHE 6 +RHE CL6 CL6 CL CL 0 0 N N N N N N -28.591 36.673 11.483 CL6 RHE 7 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +RHE CL3 RE SING N N 1 2.36 0.02 2.36 0.02 +RHE CL1 RE SING N N 2 2.36 0.02 2.36 0.02 +RHE CL6 RE SING N N 3 2.36 0.02 2.36 0.02 +RHE RE CL5 SING N N 4 2.36 0.02 2.36 0.02 +RHE RE CL2 SING N N 5 2.36 0.02 2.36 0.02 +RHE RE CL4 SING N N 6 2.36 0.02 2.36 0.02 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +RHE SMILES ACDLabs 12.01 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl +RHE SMILES_CANONICAL CACTVS 3.370 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl +RHE SMILES CACTVS 3.370 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl +RHE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl +RHE SMILES "OpenEye OEToolkits" 1.7.0 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl +RHE InChI InChI 1.03 InChI=1S/6ClH.Re/h6*1H;/q;;;;;;+6/p-6 +RHE InChIKey InChI 1.03 GSGIQJBJGSKCDZ-UHFFFAOYSA-H + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +RHE "SYSTEMATIC NAME" ACDLabs 12.01 "rhenium(6+) hexachloride" +RHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 hexachlororhenium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +RHE 'Create component' 2010-03-22 RCSB +RHE 'Modify descriptor' 2011-06-04 RCSB +RHE 'Modify synonyms' 2020-06-05 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id RHE +_pdbx_chem_comp_synonyms.name "hexachlororhenate ion" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id RHE +_pdbe_chem_comp_synonyms.name 'hexachlororhenate ion' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +RHE RE Re 4.299 0.000 1 +RHE CL1 Cl 3.000 -0.750 2 +RHE CL2 Cl 4.299 1.500 3 +RHE CL3 Cl 5.598 0.750 4 +RHE CL4 Cl 5.598 -0.750 5 +RHE CL5 Cl 4.299 -1.500 6 +RHE CL6 Cl 3.000 0.750 7 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +RHE CL3 RE SINGLE NONE 1 +RHE CL1 RE SINGLE NONE 2 +RHE CL6 RE SINGLE NONE 3 +RHE RE CL5 SINGLE NONE 4 +RHE RE CL2 SINGLE NONE 5 +RHE RE CL4 SINGLE NONE 6 + +_pdbe_chem_comp_rdkit_properties.comp_id RHE +_pdbe_chem_comp_rdkit_properties.exactmw 396.769 +_pdbe_chem_comp_rdkit_properties.amw 398.925 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 63.348 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.134 +_pdbe_chem_comp_rdkit_properties.CrippenMR 35.118 +_pdbe_chem_comp_rdkit_properties.chi0v 9.897 +_pdbe_chem_comp_rdkit_properties.chi1v 21.048 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.646 +_pdbe_chem_comp_rdkit_properties.chi1n 0.857 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.402 +_pdbe_chem_comp_rdkit_properties.kappa1 9.402 +_pdbe_chem_comp_rdkit_properties.kappa2 1.520 +_pdbe_chem_comp_rdkit_properties.kappa3 59.677 +_pdbe_chem_comp_rdkit_properties.Phi 2.042 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +RHE UniChem PDBe RHE +RHE UniChem SureChEMBL SCHEMBL2000730 +RHE UniChem PubChem 5148054 +RHE UniChem Nikkaji J96.395J + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +RHE RE 0.000 -0.000 -0.000 ETKDGv3 1 +RHE CL1 2.166 0.142 0.844 ETKDGv3 2 +RHE CL2 -2.166 -0.142 -0.844 ETKDGv3 3 +RHE CL3 0.791 -1.208 -1.827 ETKDGv3 4 +RHE CL4 -0.791 1.208 1.827 ETKDGv3 5 +RHE CL5 -0.326 -1.986 1.171 ETKDGv3 6 +RHE CL6 0.326 1.986 -1.171 ETKDGv3 7 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RHE CL6 RE CL3 90.001 0.949 +RHE CL6 RE CL4 90.001 0.949 +RHE CL6 RE CL1 90.001 0.949 +RHE CL6 RE CL2 90.001 0.949 +RHE CL6 RE CL5 179.254 1.308 +RHE CL3 RE CL4 90.001 0.949 +RHE CL3 RE CL1 179.254 1.308 +RHE CL3 RE CL2 90.001 0.949 +RHE CL3 RE CL5 90.001 0.949 +RHE CL4 RE CL1 90.001 0.949 +RHE CL4 RE CL2 179.254 1.308 +RHE CL4 RE CL5 90.001 0.949 +RHE CL1 RE CL2 90.001 0.949 +RHE CL1 RE CL5 90.001 0.949 +RHE CL2 RE CL5 90.001 0.949 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RHE servalcat 0.4.62 'optimization tool' diff --git a/r/RHM.cif b/r/RHM.cif index 481bc0ddca..1abcf8cddc 100644 --- a/r/RHM.cif +++ b/r/RHM.cif @@ -7,74 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHM RHM 'DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIA' NON-POLYMER 56 29 . +RHM RHM "DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENANTHRENEQUINONE DIIMINE" NON-POLYMER 55 28 . data_comp_RHM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHM C11 C CH3 0.000 0.000 0.000 0.000 -RHM H111 H H 0.000 -0.365 0.941 0.322 -RHM H112 H H 0.000 -0.024 -0.682 0.810 -RHM H113 H H 0.000 0.998 0.107 -0.340 -RHM C10 C CH1 0.000 -0.877 -0.527 -1.140 -RHM H10 H H 0.000 -0.455 -1.477 -1.498 -RHM C9 C CH2 0.000 -0.867 0.467 -2.279 -RHM H91 H H 0.000 -0.401 -0.023 -3.136 -RHM H92 H H 0.000 -0.253 1.315 -1.967 -RHM N8 N NT 0.000 -2.206 0.940 -2.651 -RHM C7 C CH2 0.000 -2.159 0.776 -4.137 -RHM H71 H H 0.000 -2.719 -0.113 -4.433 -RHM H72 H H 0.000 -1.124 0.682 -4.471 -RHM C6 C CH2 0.000 -2.800 2.031 -4.781 -RHM H61 H H 0.000 -2.768 1.915 -5.867 -RHM H62 H H 0.000 -2.212 2.905 -4.493 -RHM N5 N NH1 0.000 -4.158 2.206 -4.359 -RHM HN5 H H 0.000 -4.968 2.200 -4.962 -RHM C4 C CH2 0.000 -4.175 2.398 -2.889 -RHM H41 H H 0.000 -4.319 3.439 -2.592 -RHM H42 H H 0.000 -3.288 1.999 -2.393 -RHM C3 C CH1 0.000 -5.404 1.574 -2.485 -RHM H3 H H 0.000 -5.567 1.624 -1.399 -RHM C2 C CH3 0.000 -6.636 2.064 -3.241 -RHM H23 H H 0.000 -7.468 1.457 -2.992 -RHM H22 H H 0.000 -6.840 3.068 -2.972 -RHM H21 H H 0.000 -6.457 2.008 -4.283 -RHM RH RH RH 2.000 -3.491 -0.305 -1.985 -RHM N1 N NH1 0.000 -5.071 0.200 -2.900 -RHM HN1 H H 0.000 -5.590 -0.369 -3.553 -RHM N12 N NH1 0.000 -2.220 -0.773 -0.642 -RHM H12 H H 0.000 -2.445 -1.136 0.273 -RHM N14 N N 0.000 -4.043 0.984 -0.707 -RHM C25 C CR6 0.000 -4.876 0.469 0.139 -RHM C21 C CR66 0.000 -5.511 1.192 1.282 -RHM C16 C CR16 0.000 -5.201 2.535 1.493 -RHM H16 H H 0.000 -4.512 3.044 0.830 -RHM C24 C CR6 0.000 -5.211 -0.947 -0.072 -RHM N13 N N 0.000 -4.630 -1.519 -1.075 -RHM C23 C CR66 0.000 -6.173 -1.600 0.866 -RHM C29 C CR16 0.000 -6.504 -2.941 0.677 -RHM H29 H H 0.000 -6.065 -3.498 -0.141 -RHM C28 C CR16 0.000 -7.392 -3.556 1.536 -RHM H28 H H 0.000 -7.649 -4.598 1.389 -RHM C22 C CR66 0.000 -6.743 -0.883 1.924 -RHM C26 C CR16 0.000 -7.638 -1.520 2.784 -RHM H26 H H 0.000 -8.082 -0.973 3.607 -RHM C27 C CR16 0.000 -7.956 -2.848 2.585 -RHM H27 H H 0.000 -8.652 -3.340 3.253 -RHM C20 C CR66 0.000 -6.402 0.538 2.138 -RHM C19 C CR16 0.000 -6.974 1.238 3.201 -RHM H19 H H 0.000 -7.665 0.740 3.870 -RHM C18 C CR16 0.000 -6.657 2.567 3.399 -RHM H18 H H 0.000 -7.101 3.108 4.225 -RHM C17 C CR16 0.000 -5.774 3.213 2.548 -RHM H17 H H 0.000 -5.533 4.256 2.713 +RHM RH RH RH RH 5.00 72.472 -7.639 105.240 +RHM N1 N1 N NH1 -1 71.358 -6.201 103.973 +RHM N12 N12 N NH1 -1 73.598 -8.650 106.617 +RHM C2 C2 C CH3 0 71.079 -5.009 101.840 +RHM C11 C11 C CH3 0 75.329 -7.510 107.911 +RHM C10 C10 C CH1 0 74.986 -8.156 106.578 +RHM C3 C3 C CH1 0 71.785 -6.145 102.563 +RHM C9 C9 C CH2 0 75.171 -7.190 105.411 +RHM C4 C4 C CH2 0 71.544 -7.530 101.947 +RHM N5 N5 N N31 0 72.302 -8.600 102.635 +RHM C6 C6 C CH2 0 73.686 -8.918 102.236 +RHM C7 C7 C CH2 0 74.693 -8.603 103.312 +RHM N13 N13 N NSP -1 72.396 -6.012 106.691 +RHM C16 C16 C CR16 0 68.317 -8.500 107.459 +RHM C17 C17 C CR16 0 67.135 -8.691 108.100 +RHM C19 C19 C CR16 0 67.496 -6.713 109.417 +RHM C20 C20 C CR66 0 68.736 -6.465 108.783 +RHM C24 C24 C CR6 0 71.203 -6.118 107.406 +RHM C25 C25 C CR6 0 70.384 -7.190 107.109 +RHM C27 C27 C CR16 0 70.114 -3.303 110.351 +RHM C18 C18 C CR16 0 66.719 -7.793 109.086 +RHM C28 C28 C CR16 0 71.320 -3.158 109.659 +RHM C26 C26 C CR16 0 69.280 -4.356 110.080 +RHM C21 C21 C CR66 0 69.151 -7.391 107.776 +RHM C23 C23 C CR66 0 70.836 -5.169 108.398 +RHM C29 C29 C CR16 0 71.675 -4.063 108.709 +RHM C22 C22 C CR66 0 69.598 -5.328 109.102 +RHM N8 N8 N N -1 74.306 -7.511 104.246 +RHM N14 N14 N NSP -1 70.800 -8.078 106.130 +RHM HN1 HN1 H H 0 71.465 -5.429 104.380 +RHM H12 H12 H H 0 73.572 -9.509 106.446 +RHM H21 H21 H H 0 71.377 -4.974 100.915 +RHM H22 H22 H H 0 71.290 -4.167 102.278 +RHM H23 H23 H H 0 70.118 -5.153 101.865 +RHM H111 H111 H H 0 76.253 -7.206 107.901 +RHM H112 H112 H H 0 75.213 -8.160 108.624 +RHM H113 H113 H H 0 74.741 -6.751 108.069 +RHM H10 H10 H H 0 75.579 -8.938 106.448 +RHM H3 H3 H H 0 72.758 -5.968 102.546 +RHM H91 H91 H H 0 76.110 -7.202 105.129 +RHM H92 H92 H H 0 74.960 -6.275 105.698 +RHM H41 H41 H H 0 71.795 -7.503 100.996 +RHM H42 H42 H H 0 70.584 -7.732 102.000 +RHM HN5 HN5 H H 0 71.799 -9.382 102.567 +RHM H61 H61 H H 0 73.924 -8.421 101.424 +RHM H62 H62 H H 0 73.742 -9.874 102.023 +RHM H71 H71 H H 0 75.536 -8.364 102.878 +RHM H72 H72 H H 0 74.845 -9.424 103.822 +RHM H16 H16 H H 0 68.583 -9.114 106.797 +RHM H17 H17 H H 0 66.594 -9.432 107.878 +RHM H19 H19 H H 0 67.184 -6.129 110.086 +RHM H27 H27 H H 0 69.872 -2.672 111.010 +RHM H18 H18 H H 0 65.896 -7.931 109.528 +RHM H28 H28 H H 0 71.888 -2.430 109.853 +RHM H26 H26 H H 0 68.475 -4.424 110.565 +RHM H29 H29 H H 0 72.491 -3.950 108.252 loop_ _chem_comp_tree.comp_id @@ -82,139 +84,200 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RHM C11 n/a C10 START -RHM H111 C11 . . -RHM H112 C11 . . -RHM H113 C11 . . -RHM C10 C11 C9 . -RHM H10 C10 . . -RHM C9 C10 N8 . -RHM H91 C9 . . -RHM H92 C9 . . -RHM N8 C9 RH . -RHM C7 N8 C6 . -RHM H71 C7 . . -RHM H72 C7 . . -RHM C6 C7 N5 . -RHM H61 C6 . . -RHM H62 C6 . . -RHM N5 C6 C4 . -RHM HN5 N5 . . -RHM C4 N5 C3 . -RHM H41 C4 . . -RHM H42 C4 . . -RHM C3 C4 C2 . -RHM H3 C3 . . -RHM C2 C3 H21 . -RHM H23 C2 . . -RHM H22 C2 . . -RHM H21 C2 . . -RHM RH N8 N14 . -RHM N1 RH HN1 . -RHM HN1 N1 . . -RHM N12 RH H12 . -RHM H12 N12 . . -RHM N14 RH C25 . -RHM C25 N14 C24 . -RHM C21 C25 C16 . -RHM C16 C21 H16 . -RHM H16 C16 . . -RHM C24 C25 C23 . -RHM N13 C24 . . -RHM C23 C24 C22 . -RHM C29 C23 C28 . -RHM H29 C29 . . -RHM C28 C29 H28 . -RHM H28 C28 . . -RHM C22 C23 C20 . -RHM C26 C22 C27 . -RHM H26 C26 . . -RHM C27 C26 H27 . -RHM H27 C27 . . -RHM C20 C22 C19 . -RHM C19 C20 C18 . -RHM H19 C19 . . -RHM C18 C19 C17 . -RHM H18 C18 . . -RHM C17 C18 H17 . -RHM H17 C17 . END -RHM N1 C3 . ADD -RHM N12 C10 . ADD -RHM N13 RH . ADD -RHM C16 C17 . ADD -RHM C20 C21 . ADD -RHM C27 C28 . ADD +RHM C11 n/a C10 START +RHM H111 C11 . . +RHM H112 C11 . . +RHM H113 C11 . . +RHM C10 C11 C9 . +RHM H10 C10 . . +RHM C9 C10 N8 . +RHM H91 C9 . . +RHM H92 C9 . . +RHM N8 C9 RH . +RHM C7 N8 C6 . +RHM H71 C7 . . +RHM H72 C7 . . +RHM C6 C7 N5 . +RHM H61 C6 . . +RHM H62 C6 . . +RHM N5 C6 C4 . +RHM HN5 N5 . . +RHM C4 N5 C3 . +RHM H41 C4 . . +RHM H42 C4 . . +RHM C3 C4 C2 . +RHM H3 C3 . . +RHM C2 C3 H21 . +RHM H23 C2 . . +RHM H22 C2 . . +RHM H21 C2 . . +RHM RH N8 N14 . +RHM N1 RH HN1 . +RHM HN1 N1 . . +RHM N12 RH H12 . +RHM H12 N12 . . +RHM N14 RH C25 . +RHM C25 N14 C24 . +RHM C21 C25 C16 . +RHM C16 C21 H16 . +RHM H16 C16 . . +RHM C24 C25 C23 . +RHM N13 C24 . . +RHM C23 C24 C22 . +RHM C29 C23 C28 . +RHM H29 C29 . . +RHM C28 C29 H28 . +RHM H28 C28 . . +RHM C22 C23 C20 . +RHM C26 C22 C27 . +RHM H26 C26 . . +RHM C27 C26 H27 . +RHM H27 C27 . . +RHM C20 C22 C19 . +RHM C19 C20 C18 . +RHM H19 C19 . . +RHM C18 C19 C17 . +RHM H18 C18 . . +RHM C17 C18 H17 . +RHM H17 C17 . END +RHM N1 C3 . ADD +RHM N12 C10 . ADD +RHM N13 RH . ADD +RHM C16 C17 . ADD +RHM C20 C21 . ADD +RHM C27 C28 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHM N1 N(CCCH)(H) +RHM N12 N(CCCH)(H) +RHM C2 C(CCHN)(H)3 +RHM C11 C(CCHN)(H)3 +RHM C10 C(CHHN)(CH3)(NH)(H) +RHM C3 C(CHHN)(CH3)(NH)(H) +RHM C9 C(CCHN)(NC)(H)2 +RHM C4 C(CCHN)(NCH)(H)2 +RHM N5 N(CCHH)2(H) +RHM C6 C(CHHN)(NCH)(H)2 +RHM C7 C(CHHN)(NC)(H)2 +RHM N13 N(C[6a]C[6a,6a]C[6a]) +RHM C16 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +RHM C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RHM C19 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +RHM C20 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +RHM C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +RHM C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +RHM C27 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RHM C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RHM C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RHM C26 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +RHM C21 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +RHM C23 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +RHM C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +RHM C22 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +RHM N8 N(CCHH)2 +RHM N14 N(C[6a]C[6a,6a]C[6a]) +RHM HN1 H(NC) +RHM H12 H(NC) +RHM H21 H(CCHH) +RHM H22 H(CCHH) +RHM H23 H(CCHH) +RHM H111 H(CCHH) +RHM H112 H(CCHH) +RHM H113 H(CCHH) +RHM H10 H(CCCN) +RHM H3 H(CCCN) +RHM H91 H(CCHN) +RHM H92 H(CCHN) +RHM H41 H(CCHN) +RHM H42 H(CCHN) +RHM HN5 H(NCC) +RHM H61 H(CCHN) +RHM H62 H(CCHN) +RHM H71 H(CCHN) +RHM H72 H(CCHN) +RHM H16 H(C[6a]C[6a,6a]C[6a]) +RHM H17 H(C[6a]C[6a]2) +RHM H19 H(C[6a]C[6a,6a]C[6a]) +RHM H27 H(C[6a]C[6a]2) +RHM H18 H(C[6a]C[6a]2) +RHM H28 H(C[6a]C[6a]2) +RHM H26 H(C[6a]C[6a,6a]C[6a]) +RHM H29 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHM N1 C3 single 1.450 0.020 1.450 0.020 -RHM N1 RH single 1.894 0.020 1.894 0.020 -RHM HN1 N1 single 1.036 0.016 0.914 0.007 -RHM N12 C10 single 1.450 0.020 1.450 0.020 -RHM N12 RH single 1.907 0.020 1.907 0.020 -RHM H12 N12 single 1.036 0.016 0.914 0.007 -RHM C2 C3 single 1.524 0.020 1.524 0.020 -RHM H21 C2 single 1.089 0.010 0.989 0.005 -RHM H22 C2 single 1.089 0.010 0.989 0.005 -RHM H23 C2 single 1.089 0.010 0.989 0.005 -RHM C10 C11 single 1.524 0.020 1.524 0.020 -RHM H111 C11 single 1.089 0.010 0.989 0.005 -RHM H112 C11 single 1.089 0.010 0.989 0.005 -RHM H113 C11 single 1.089 0.010 0.989 0.005 -RHM C9 C10 single 1.524 0.020 1.524 0.020 -RHM H10 C10 single 1.089 0.010 0.989 0.005 -RHM C3 C4 single 1.524 0.020 1.524 0.020 -RHM H3 C3 single 1.089 0.010 0.989 0.005 -RHM N8 C9 single 1.469 0.020 1.469 0.020 -RHM H91 C9 single 1.089 0.010 0.989 0.005 -RHM H92 C9 single 1.089 0.010 0.989 0.005 -RHM C4 N5 single 1.450 0.020 1.450 0.020 -RHM H41 C4 single 1.089 0.010 0.989 0.005 -RHM H42 C4 single 1.089 0.010 0.989 0.005 -RHM N5 C6 single 1.450 0.020 1.450 0.020 -RHM HN5 N5 single 1.036 0.016 0.914 0.007 -RHM C6 C7 single 1.524 0.020 1.524 0.020 -RHM H61 C6 single 1.089 0.010 0.989 0.005 -RHM H62 C6 single 1.089 0.010 0.989 0.005 -RHM C7 N8 single 1.469 0.020 1.469 0.020 -RHM H71 C7 single 1.089 0.010 0.989 0.005 -RHM H72 C7 single 1.089 0.010 0.989 0.005 -RHM N13 RH single 1.897 0.020 1.897 0.020 -RHM N13 C24 double 1.355 0.020 1.355 0.020 -RHM RH N8 single 1.909 0.020 1.909 0.020 -RHM N14 RH single 1.897 0.020 1.897 0.020 -RHM C16 C17 double 1.390 0.020 1.390 0.020 -RHM C16 C21 single 1.390 0.020 1.390 0.020 -RHM H16 C16 single 1.082 0.013 0.975 0.010 -RHM C17 C18 single 1.390 0.020 1.390 0.020 -RHM H17 C17 single 1.082 0.013 0.975 0.010 -RHM C19 C20 single 1.390 0.020 1.390 0.020 -RHM C18 C19 double 1.390 0.020 1.390 0.020 -RHM H19 C19 single 1.082 0.013 0.975 0.010 -RHM C20 C21 double 1.490 0.020 1.490 0.020 -RHM C20 C22 single 1.490 0.020 1.490 0.020 -RHM C24 C25 single 1.487 0.020 1.487 0.020 -RHM C23 C24 single 1.490 0.020 1.490 0.020 -RHM C21 C25 single 1.490 0.020 1.490 0.020 -RHM C25 N14 double 1.355 0.020 1.355 0.020 -RHM C27 C28 single 1.390 0.020 1.390 0.020 -RHM C27 C26 double 1.390 0.020 1.390 0.020 -RHM H27 C27 single 1.082 0.013 0.975 0.010 -RHM H18 C18 single 1.082 0.013 0.975 0.010 -RHM C28 C29 double 1.390 0.020 1.390 0.020 -RHM H28 C28 single 1.082 0.013 0.975 0.010 -RHM C26 C22 single 1.390 0.020 1.390 0.020 -RHM H26 C26 single 1.082 0.013 0.975 0.010 -RHM C29 C23 single 1.390 0.020 1.390 0.020 -RHM C22 C23 double 1.490 0.020 1.490 0.020 -RHM H29 C29 single 1.082 0.013 0.975 0.010 +RHM N1 RH SING n 2.1 0.1 2.1 0.1 +RHM N12 RH SING n 2.1 0.1 2.1 0.1 +RHM N13 RH SING n 2.1 0.1 2.1 0.1 +RHM RH N8 SING n 2.1 0.1 2.1 0.1 +RHM RH N14 SING n 2.1 0.1 2.1 0.1 +RHM N1 C3 SINGLE n 1.466 0.0198 1.466 0.0198 +RHM N12 C10 SINGLE n 1.466 0.0198 1.466 0.0198 +RHM C2 C3 SINGLE n 1.505 0.0200 1.505 0.0200 +RHM C11 C10 SINGLE n 1.505 0.0200 1.505 0.0200 +RHM C10 C9 SINGLE n 1.516 0.0119 1.516 0.0119 +RHM C3 C4 SINGLE n 1.520 0.0200 1.520 0.0200 +RHM C9 N8 SINGLE n 1.468 0.0200 1.468 0.0200 +RHM C4 N5 SINGLE n 1.465 0.0171 1.465 0.0171 +RHM N5 C6 SINGLE n 1.463 0.0145 1.463 0.0145 +RHM C6 C7 SINGLE n 1.499 0.0180 1.499 0.0180 +RHM C7 N8 SINGLE n 1.464 0.0200 1.464 0.0200 +RHM N13 C24 DOUBLE n 1.388 0.0200 1.388 0.0200 +RHM C16 C17 DOUBLE y 1.362 0.0128 1.362 0.0128 +RHM C16 C21 SINGLE y 1.421 0.0103 1.421 0.0103 +RHM C17 C18 SINGLE y 1.402 0.0144 1.402 0.0144 +RHM C19 C20 SINGLE y 1.409 0.0100 1.409 0.0100 +RHM C19 C18 DOUBLE y 1.371 0.0100 1.371 0.0100 +RHM C20 C21 DOUBLE y 1.428 0.0113 1.428 0.0113 +RHM C20 C22 SINGLE y 1.455 0.0100 1.455 0.0100 +RHM C24 C25 SINGLE y 1.380 0.0149 1.380 0.0149 +RHM C24 C23 SINGLE y 1.415 0.0134 1.415 0.0134 +RHM C25 C21 SINGLE y 1.415 0.0134 1.415 0.0134 +RHM C25 N14 DOUBLE n 1.388 0.0200 1.388 0.0200 +RHM C27 C28 DOUBLE y 1.402 0.0144 1.402 0.0144 +RHM C27 C26 SINGLE y 1.371 0.0100 1.371 0.0100 +RHM C28 C29 SINGLE y 1.362 0.0128 1.362 0.0128 +RHM C26 C22 DOUBLE y 1.409 0.0100 1.409 0.0100 +RHM C23 C29 DOUBLE y 1.421 0.0103 1.421 0.0103 +RHM C23 C22 SINGLE y 1.428 0.0113 1.428 0.0113 +RHM N1 HN1 SINGLE n 1.013 0.0120 0.876 0.0200 +RHM N12 H12 SINGLE n 1.013 0.0120 0.876 0.0200 +RHM C2 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C2 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C2 H23 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C11 H111 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C11 H112 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C11 H113 SINGLE n 1.092 0.0100 0.972 0.0148 +RHM C10 H10 SINGLE n 1.092 0.0100 0.990 0.0151 +RHM C3 H3 SINGLE n 1.092 0.0100 0.990 0.0151 +RHM C9 H91 SINGLE n 1.092 0.0100 0.980 0.0171 +RHM C9 H92 SINGLE n 1.092 0.0100 0.980 0.0171 +RHM C4 H41 SINGLE n 1.092 0.0100 0.983 0.0100 +RHM C4 H42 SINGLE n 1.092 0.0100 0.983 0.0100 +RHM N5 HN5 SINGLE n 1.018 0.0520 0.927 0.0200 +RHM C6 H61 SINGLE n 1.092 0.0100 0.981 0.0146 +RHM C6 H62 SINGLE n 1.092 0.0100 0.981 0.0146 +RHM C7 H71 SINGLE n 1.092 0.0100 0.978 0.0136 +RHM C7 H72 SINGLE n 1.092 0.0100 0.978 0.0136 +RHM C16 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +RHM C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RHM C19 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +RHM C27 H27 SINGLE n 1.085 0.0150 0.944 0.0200 +RHM C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +RHM C28 H28 SINGLE n 1.085 0.0150 0.944 0.0200 +RHM C26 H26 SINGLE n 1.085 0.0150 0.947 0.0200 +RHM C29 H29 SINGLE n 1.085 0.0150 0.943 0.0187 loop_ _chem_comp_angle.comp_id @@ -223,120 +286,118 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHM H111 C11 H112 109.470 3.000 -RHM H111 C11 H113 109.470 3.000 -RHM H112 C11 H113 109.470 3.000 -RHM H111 C11 C10 109.470 3.000 -RHM H112 C11 C10 109.470 3.000 -RHM H113 C11 C10 109.470 3.000 -RHM C11 C10 H10 108.340 3.000 -RHM C11 C10 C9 111.000 3.000 -RHM C11 C10 N12 110.000 3.000 -RHM H10 C10 C9 108.340 3.000 -RHM H10 C10 N12 108.550 3.000 -RHM C9 C10 N12 110.000 3.000 -RHM C10 C9 H91 109.470 3.000 -RHM C10 C9 H92 109.470 3.000 -RHM C10 C9 N8 109.500 3.000 -RHM H91 C9 H92 107.900 3.000 -RHM H91 C9 N8 109.470 3.000 -RHM H92 C9 N8 109.470 3.000 -RHM C9 N8 C7 109.470 3.000 -RHM C9 N8 RH 109.500 3.000 -RHM C7 N8 RH 109.500 3.000 -RHM N8 C7 H71 109.470 3.000 -RHM N8 C7 H72 109.470 3.000 -RHM N8 C7 C6 109.470 3.000 -RHM H71 C7 H72 107.900 3.000 -RHM H71 C7 C6 109.470 3.000 -RHM H72 C7 C6 109.470 3.000 -RHM C7 C6 H61 109.470 3.000 -RHM C7 C6 H62 109.470 3.000 -RHM C7 C6 N5 112.000 3.000 -RHM H61 C6 H62 107.900 3.000 -RHM H61 C6 N5 109.470 3.000 -RHM H62 C6 N5 109.470 3.000 -RHM C6 N5 HN5 118.500 3.000 -RHM C6 N5 C4 120.000 3.000 -RHM HN5 N5 C4 118.500 3.000 -RHM N5 C4 H41 109.470 3.000 -RHM N5 C4 H42 109.470 3.000 -RHM N5 C4 C3 110.000 3.000 -RHM H41 C4 H42 107.900 3.000 -RHM H41 C4 C3 109.470 3.000 -RHM H42 C4 C3 109.470 3.000 -RHM C4 C3 H3 108.340 3.000 -RHM C4 C3 C2 111.000 3.000 -RHM C4 C3 N1 110.000 3.000 -RHM H3 C3 C2 108.340 3.000 -RHM H3 C3 N1 108.550 3.000 -RHM C2 C3 N1 110.000 3.000 -RHM C3 C2 H23 109.470 3.000 -RHM C3 C2 H22 109.470 3.000 -RHM C3 C2 H21 109.470 3.000 -RHM H23 C2 H22 109.470 3.000 -RHM H23 C2 H21 109.470 3.000 -RHM H22 C2 H21 109.470 3.000 -RHM N8 RH N1 90.000 3.000 -RHM N8 RH N12 90.000 3.000 -RHM N8 RH N14 90.000 3.000 -RHM N8 RH N13 180.000 3.000 -RHM N1 RH N12 180.000 3.000 -RHM N1 RH N14 90.000 3.000 -RHM N12 RH N14 90.000 3.000 -RHM N1 RH N13 90.000 3.000 -RHM N12 RH N13 90.000 3.000 -RHM N14 RH N13 90.000 3.000 -RHM RH N1 HN1 120.000 3.000 -RHM RH N1 C3 120.000 3.000 -RHM HN1 N1 C3 118.500 3.000 -RHM RH N12 H12 120.000 3.000 -RHM RH N12 C10 120.000 3.000 -RHM H12 N12 C10 118.500 3.000 -RHM RH N14 C25 120.000 3.000 -RHM N14 C25 C21 120.000 3.000 -RHM N14 C25 C24 120.000 3.000 -RHM C21 C25 C24 120.000 3.000 -RHM C25 C21 C16 120.000 3.000 -RHM C25 C21 C20 120.000 3.000 -RHM C16 C21 C20 120.000 3.000 -RHM C21 C16 H16 120.000 3.000 -RHM C21 C16 C17 120.000 3.000 -RHM H16 C16 C17 120.000 3.000 -RHM C25 C24 N13 120.000 3.000 -RHM C25 C24 C23 120.000 3.000 -RHM N13 C24 C23 120.000 3.000 -RHM C24 N13 RH 120.000 3.000 -RHM C24 C23 C29 120.000 3.000 -RHM C24 C23 C22 120.000 3.000 -RHM C29 C23 C22 120.000 3.000 -RHM C23 C29 H29 120.000 3.000 -RHM C23 C29 C28 120.000 3.000 -RHM H29 C29 C28 120.000 3.000 -RHM C29 C28 H28 120.000 3.000 -RHM C29 C28 C27 120.000 3.000 -RHM H28 C28 C27 120.000 3.000 -RHM C23 C22 C26 120.000 3.000 -RHM C23 C22 C20 120.000 3.000 -RHM C26 C22 C20 120.000 3.000 -RHM C22 C26 H26 120.000 3.000 -RHM C22 C26 C27 120.000 3.000 -RHM H26 C26 C27 120.000 3.000 -RHM C26 C27 H27 120.000 3.000 -RHM C26 C27 C28 120.000 3.000 -RHM H27 C27 C28 120.000 3.000 -RHM C22 C20 C19 120.000 3.000 -RHM C22 C20 C21 120.000 3.000 -RHM C19 C20 C21 120.000 3.000 -RHM C20 C19 H19 120.000 3.000 -RHM C20 C19 C18 120.000 3.000 -RHM H19 C19 C18 120.000 3.000 -RHM C19 C18 H18 120.000 3.000 -RHM C19 C18 C17 120.000 3.000 -RHM H18 C18 C17 120.000 3.000 -RHM C18 C17 H17 120.000 3.000 -RHM C18 C17 C16 120.000 3.000 -RHM H17 C17 C16 120.000 3.000 +RHM RH N1 C3 109.47 5.0 +RHM RH N1 HN1 109.47 5.0 +RHM RH N12 C10 109.47 5.0 +RHM RH N12 H12 109.47 5.0 +RHM RH N13 C24 120.00 5.0 +RHM RH N14 C25 120.00 5.0 +RHM C3 N1 HN1 110.352 3.00 +RHM C10 N12 H12 110.352 3.00 +RHM C3 C2 H21 109.493 1.50 +RHM C3 C2 H22 109.493 1.50 +RHM C3 C2 H23 109.493 1.50 +RHM H21 C2 H22 109.365 1.60 +RHM H21 C2 H23 109.365 1.60 +RHM H22 C2 H23 109.365 1.60 +RHM C10 C11 H111 109.493 1.50 +RHM C10 C11 H112 109.493 1.50 +RHM C10 C11 H113 109.493 1.50 +RHM H111 C11 H112 109.365 1.60 +RHM H111 C11 H113 109.365 1.60 +RHM H112 C11 H113 109.365 1.60 +RHM N12 C10 C11 109.146 3.00 +RHM N12 C10 C9 109.146 3.00 +RHM N12 C10 H10 109.172 2.99 +RHM C11 C10 C9 110.283 1.50 +RHM C11 C10 H10 108.872 1.50 +RHM C9 C10 H10 109.507 1.50 +RHM N1 C3 C2 109.146 3.00 +RHM N1 C3 C4 109.146 3.00 +RHM N1 C3 H3 109.172 2.99 +RHM C2 C3 C4 112.715 3.00 +RHM C2 C3 H3 108.872 1.50 +RHM C4 C3 H3 108.475 1.82 +RHM C10 C9 N8 109.146 3.00 +RHM C10 C9 H91 109.322 1.50 +RHM C10 C9 H92 109.322 1.50 +RHM N8 C9 H91 109.084 2.05 +RHM N8 C9 H92 109.084 2.05 +RHM H91 C9 H92 107.938 1.50 +RHM C3 C4 N5 111.200 2.35 +RHM C3 C4 H41 108.530 1.50 +RHM C3 C4 H42 108.530 1.50 +RHM N5 C4 H41 109.328 1.50 +RHM N5 C4 H42 109.328 1.50 +RHM H41 C4 H42 108.018 1.50 +RHM C4 N5 C6 113.655 3.00 +RHM C4 N5 HN5 108.653 3.00 +RHM C6 N5 HN5 108.825 3.00 +RHM N5 C6 C7 111.052 2.68 +RHM N5 C6 H61 109.389 1.62 +RHM N5 C6 H62 109.389 1.62 +RHM C7 C6 H61 109.298 1.50 +RHM C7 C6 H62 109.298 1.50 +RHM H61 C6 H62 107.969 1.50 +RHM C6 C7 N8 111.545 3.00 +RHM C6 C7 H71 109.673 2.37 +RHM C6 C7 H72 109.673 2.37 +RHM N8 C7 H71 109.354 1.50 +RHM N8 C7 H72 109.354 1.50 +RHM H71 C7 H72 108.181 1.50 +RHM C17 C16 C21 120.927 1.50 +RHM C17 C16 H16 119.551 1.50 +RHM C21 C16 H16 119.522 1.50 +RHM C16 C17 C18 120.289 1.50 +RHM C16 C17 H17 119.871 1.50 +RHM C18 C17 H17 119.840 1.50 +RHM C20 C19 C18 121.309 1.50 +RHM C20 C19 H19 119.370 1.50 +RHM C18 C19 H19 119.321 1.50 +RHM C19 C20 C21 117.951 1.50 +RHM C19 C20 C22 121.684 1.50 +RHM C21 C20 C22 120.365 1.50 +RHM N13 C24 C25 119.705 1.83 +RHM N13 C24 C23 119.978 2.81 +RHM C25 C24 C23 120.317 1.50 +RHM C24 C25 C21 120.317 1.50 +RHM C24 C25 N14 119.705 1.83 +RHM C21 C25 N14 119.978 2.81 +RHM C28 C27 C26 120.267 1.50 +RHM C28 C27 H27 119.883 1.50 +RHM C26 C27 H27 119.850 1.50 +RHM C17 C18 C19 120.267 1.50 +RHM C17 C18 H18 119.883 1.50 +RHM C19 C18 H18 119.850 1.50 +RHM C27 C28 C29 120.289 1.50 +RHM C27 C28 H28 119.840 1.50 +RHM C29 C28 H28 119.871 1.50 +RHM C27 C26 C22 121.309 1.50 +RHM C27 C26 H26 119.321 1.50 +RHM C22 C26 H26 119.370 1.50 +RHM C16 C21 C20 119.257 1.50 +RHM C16 C21 C25 121.425 3.00 +RHM C20 C21 C25 119.318 1.50 +RHM C24 C23 C29 121.425 3.00 +RHM C24 C23 C22 119.318 1.50 +RHM C29 C23 C22 119.257 1.50 +RHM C28 C29 C23 120.927 1.50 +RHM C28 C29 H29 119.551 1.50 +RHM C23 C29 H29 119.522 1.50 +RHM C20 C22 C26 121.684 1.50 +RHM C20 C22 C23 120.365 1.50 +RHM C26 C22 C23 117.951 1.50 +RHM C9 N8 C7 114.632 3.00 +RHM N1 RH N12 180.0 5.0 +RHM N1 RH N13 90.0 5.0 +RHM N1 RH N8 90.0 5.0 +RHM N1 RH N14 90.0 5.0 +RHM N12 RH N13 90.0 5.0 +RHM N12 RH N8 90.0 5.0 +RHM N12 RH N14 90.0 5.0 +RHM N13 RH N8 90.0 5.0 +RHM N13 RH N14 90.0 5.0 +RHM N8 RH N14 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -348,40 +409,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHM var_1 H113 C11 C10 C9 -61.438 20.000 3 -RHM var_2 C11 C10 C9 N8 -120.000 20.000 3 -RHM var_3 C10 C9 N8 RH -30.000 20.000 1 -RHM var_4 C9 N8 C7 C6 -137.221 20.000 1 -RHM var_5 N8 C7 C6 N5 -59.315 20.000 3 -RHM var_6 C7 C6 N5 C4 61.472 20.000 3 -RHM var_7 C6 N5 C4 C3 -139.613 20.000 3 -RHM var_8 N5 C4 C3 C2 -56.368 20.000 3 -RHM var_9 C4 C3 C2 H21 57.069 20.000 3 -RHM var_10 C9 N8 RH N12 0.000 20.000 1 -RHM var_11 HN1 N1 RH N8 0.000 20.000 1 -RHM var_12 RH N1 C3 C4 59.340 20.000 3 -RHM var_13 C10 N12 RH N8 0.000 20.000 1 -RHM var_14 RH N12 C10 C11 150.000 20.000 3 -RHM var_15 C25 N14 RH N13 0.000 20.000 1 -RHM var_16 RH N14 C25 C24 0.000 20.000 1 -RHM CONST_1 N14 C25 C21 C16 0.000 0.000 0 -RHM CONST_2 C25 C21 C16 C17 180.000 0.000 0 -RHM CONST_3 C21 C16 C17 C18 0.000 0.000 0 -RHM CONST_4 N14 C25 C24 C23 180.000 0.000 0 -RHM var_17 C25 C24 N13 RH 0.000 20.000 1 -RHM var_18 C24 N13 RH N14 0.000 20.000 1 -RHM CONST_5 C25 C24 C23 C22 0.000 0.000 0 -RHM CONST_6 C24 C23 C29 C28 180.000 0.000 0 -RHM CONST_7 C23 C29 C28 C27 0.000 0.000 0 -RHM CONST_8 C24 C23 C22 C20 0.000 0.000 0 -RHM CONST_9 C23 C22 C26 C27 0.000 0.000 0 -RHM CONST_10 C22 C26 C27 C28 0.000 0.000 0 -RHM CONST_11 C26 C27 C28 C29 0.000 0.000 0 -RHM CONST_12 C23 C22 C20 C19 180.000 0.000 0 -RHM CONST_13 C22 C20 C21 C25 0.000 0.000 0 -RHM CONST_14 C22 C20 C19 C18 180.000 0.000 0 -RHM CONST_15 C20 C19 C18 C17 0.000 0.000 0 -RHM CONST_16 C19 C18 C17 C16 0.000 0.000 0 +RHM sp2_sp3_1 HN1 N1 C3 C2 0.000 20.0 6 +RHM sp2_sp3_11 C9 N8 C7 C6 120.000 20.0 6 +RHM const_sp2_sp2_1 C21 C16 C17 C18 0.000 0.0 1 +RHM const_sp2_sp2_4 H16 C16 C17 H17 0.000 0.0 1 +RHM const_53 C17 C16 C21 C20 0.000 0.0 1 +RHM const_56 H16 C16 C21 C25 0.000 0.0 1 +RHM const_sp2_sp2_5 C16 C17 C18 C19 0.000 0.0 1 +RHM const_sp2_sp2_8 H17 C17 C18 H18 0.000 0.0 1 +RHM const_13 C18 C19 C20 C21 0.000 0.0 1 +RHM const_16 H19 C19 C20 C22 0.000 0.0 1 +RHM const_sp2_sp2_9 C17 C18 C19 C20 0.000 0.0 1 +RHM const_12 H18 C18 C19 H19 0.000 0.0 1 +RHM const_17 C19 C20 C21 C16 0.000 0.0 1 +RHM const_20 C22 C20 C21 C25 0.000 0.0 1 +RHM const_57 C21 C20 C22 C23 0.000 0.0 1 +RHM const_60 C19 C20 C22 C26 0.000 0.0 1 +RHM const_25 C23 C24 C25 C21 0.000 0.0 1 +RHM const_28 N13 C24 C25 N14 0.000 0.0 1 +RHM const_29 C22 C23 C24 C25 0.000 0.0 1 +RHM const_32 C29 C23 C24 N13 0.000 0.0 1 +RHM const_21 C20 C21 C25 C24 0.000 0.0 1 +RHM const_24 C16 C21 C25 N14 0.000 0.0 1 +RHM const_37 C26 C27 C28 C29 0.000 0.0 1 +RHM const_40 H27 C27 C28 H28 0.000 0.0 1 +RHM const_61 C22 C26 C27 C28 0.000 0.0 1 +RHM const_64 H26 C26 C27 H27 0.000 0.0 1 +RHM sp2_sp3_4 H12 N12 C10 C11 0.000 20.0 6 +RHM const_41 C27 C28 C29 C23 0.000 0.0 1 +RHM const_44 H28 C28 C29 H29 0.000 0.0 1 +RHM const_49 C23 C22 C26 C27 0.000 0.0 1 +RHM const_52 C20 C22 C26 H26 0.000 0.0 1 +RHM const_45 C22 C23 C29 C28 0.000 0.0 1 +RHM const_48 C24 C23 C29 H29 0.000 0.0 1 +RHM const_33 C20 C22 C23 C24 0.000 0.0 1 +RHM const_36 C26 C22 C23 C29 0.000 0.0 1 +RHM sp3_sp3_1 H21 C2 C3 N1 180.000 10.0 3 +RHM sp3_sp3_10 N12 C10 C11 H111 180.000 10.0 3 +RHM sp3_sp3_19 N12 C10 C9 N8 180.000 10.0 3 +RHM sp3_sp3_28 N1 C3 C4 N5 180.000 10.0 3 +RHM sp2_sp3_8 C7 N8 C9 C10 120.000 20.0 6 +RHM sp3_sp3_38 C3 C4 N5 C6 -60.000 10.0 3 +RHM sp3_sp3_43 C7 C6 N5 C4 180.000 10.0 3 +RHM sp3_sp3_49 N5 C6 C7 N8 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -391,60 +461,89 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RHM chir_01 C10 N12 C11 C9 positiv . . . . . -RHM chir_02 C3 N1 C2 C4 positiv . . . . . -RHM chir_03 N8 C9 C7 RH negativ . . . . . -RHM chir_04 RH N8 N13 N12 cross4 N14 N1 . . . +RHM chir_1 C10 N12 C9 C11 negative +RHM chir_2 C3 N1 C4 C2 negative +RHM chir_3 N5 C4 C6 HN5 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RHM plan-1 N1 0.020 -RHM plan-1 C3 0.020 -RHM plan-1 RH 0.020 -RHM plan-1 HN1 0.020 -RHM plan-2 N12 0.020 -RHM plan-2 C10 0.020 -RHM plan-2 RH 0.020 -RHM plan-2 H12 0.020 -RHM plan-3 N5 0.020 -RHM plan-3 C4 0.020 -RHM plan-3 C6 0.020 -RHM plan-3 HN5 0.020 -RHM plan-4 N13 0.020 -RHM plan-4 RH 0.020 -RHM plan-4 C24 0.020 -RHM plan-5 C16 0.020 -RHM plan-5 C17 0.020 -RHM plan-5 C21 0.020 -RHM plan-5 H16 0.020 -RHM plan-5 C19 0.020 -RHM plan-5 C18 0.020 -RHM plan-5 H17 0.020 -RHM plan-5 C20 0.020 -RHM plan-5 H19 0.020 -RHM plan-5 C22 0.020 -RHM plan-5 C24 0.020 -RHM plan-5 C25 0.020 -RHM plan-5 N13 0.020 -RHM plan-5 C23 0.020 -RHM plan-5 N14 0.020 -RHM plan-5 C27 0.020 -RHM plan-5 C28 0.020 -RHM plan-5 C26 0.020 -RHM plan-5 H27 0.020 -RHM plan-5 C29 0.020 -RHM plan-5 H18 0.020 -RHM plan-5 H28 0.020 -RHM plan-5 H26 0.020 -RHM plan-5 H29 0.020 -RHM plan-6 N14 0.020 -RHM plan-6 RH 0.020 -RHM plan-6 C25 0.020 +RHM plan-1 C16 0.020 +RHM plan-1 C17 0.020 +RHM plan-1 C18 0.020 +RHM plan-1 C19 0.020 +RHM plan-1 C20 0.020 +RHM plan-1 C21 0.020 +RHM plan-1 C22 0.020 +RHM plan-1 C25 0.020 +RHM plan-1 H16 0.020 +RHM plan-1 H17 0.020 +RHM plan-1 H18 0.020 +RHM plan-1 H19 0.020 +RHM plan-2 C16 0.020 +RHM plan-2 C19 0.020 +RHM plan-2 C20 0.020 +RHM plan-2 C21 0.020 +RHM plan-2 C22 0.020 +RHM plan-2 C23 0.020 +RHM plan-2 C24 0.020 +RHM plan-2 C25 0.020 +RHM plan-2 C26 0.020 +RHM plan-2 C29 0.020 +RHM plan-2 N13 0.020 +RHM plan-2 N14 0.020 +RHM plan-3 C20 0.020 +RHM plan-3 C22 0.020 +RHM plan-3 C23 0.020 +RHM plan-3 C24 0.020 +RHM plan-3 C26 0.020 +RHM plan-3 C27 0.020 +RHM plan-3 C28 0.020 +RHM plan-3 C29 0.020 +RHM plan-3 H26 0.020 +RHM plan-3 H27 0.020 +RHM plan-3 H28 0.020 +RHM plan-3 H29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RHM ring-1 C16 YES +RHM ring-1 C17 YES +RHM ring-1 C19 YES +RHM ring-1 C20 YES +RHM ring-1 C18 YES +RHM ring-1 C21 YES +RHM ring-2 C20 YES +RHM ring-2 C24 YES +RHM ring-2 C25 YES +RHM ring-2 C21 YES +RHM ring-2 C23 YES +RHM ring-2 C22 YES +RHM ring-3 C27 YES +RHM ring-3 C28 YES +RHM ring-3 C26 YES +RHM ring-3 C23 YES +RHM ring-3 C29 YES +RHM ring-3 C22 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHM acedrg 290 "dictionary generator" +RHM acedrg_database 12 "data source" +RHM rdkit 2019.09.1 "Chemoinformatics tool" +RHM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RHM servalcat 0.4.62 'optimization tool' diff --git a/r/RHX.cif b/r/RHX.cif index 63049012e6..fe86940445 100644 --- a/r/RHX.cif +++ b/r/RHX.cif @@ -7,66 +7,68 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHX RHX '[2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL' NON-POLYMER 48 29 . +RHX RHX "[2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL]RHODIUM(III)" NON-POLYMER 47 28 . data_comp_RHX + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHX H47 H H 0.000 -1.641 4.976 5.526 -RHX C47 C CR16 0.000 -1.879 6.030 5.452 -RHX C48 C CR16 0.000 -3.214 6.447 5.449 -RHX H48 H H 0.000 -4.008 5.713 5.512 -RHX C49 C CR16 0.000 -3.530 7.810 5.365 -RHX H49 H H 0.000 -4.565 8.129 5.368 -RHX C50 C CR16 0.000 -2.507 8.754 5.278 -RHX H50 H H 0.000 -2.744 9.809 5.218 -RHX C51 C CR16 0.000 -1.176 8.333 5.268 -RHX H51 H H 0.000 -0.386 9.069 5.188 -RHX C17 C CR6 0.000 -0.846 6.978 5.359 -RHX C9 C CH1 0.000 0.589 6.564 5.324 -RHX H9 H H 0.000 1.206 7.361 4.886 -RHX N1 N N 0.000 0.726 5.336 4.552 -RHX C7 C C 0.000 1.263 4.403 5.208 -RHX O1 O O2 0.000 1.503 4.779 6.580 -RHX C8 C CH2 0.000 1.145 6.156 6.715 -RHX H82 H H 0.000 2.011 6.775 6.958 -RHX H81 H H 0.000 0.372 6.299 7.473 -RHX C2 C CR6 0.000 1.548 3.166 4.418 -RHX RH1 RH RH 0.000 0.179 5.026 2.754 -RHX C1 C CR6 0.000 1.028 3.402 3.099 -RHX C6 C CR6 0.000 1.152 2.453 2.143 -RHX C5 C CR16 0.000 1.764 1.221 2.378 -RHX H5 H H 0.000 1.844 0.475 1.597 -RHX C4 C CR16 0.000 2.269 0.987 3.657 -RHX H4 H H 0.000 2.740 0.035 3.869 -RHX C3 C CR16 0.000 2.186 1.951 4.683 -RHX H3 H H 0.000 2.610 1.753 5.660 -RHX N2 N N 0.000 0.014 4.132 1.036 -RHX C11 C C 0.000 0.530 2.984 0.920 -RHX O2 O O2 0.000 0.476 2.415 -0.396 -RHX C12 C CH2 0.000 -0.359 3.287 -1.151 -RHX H122 H H 0.000 -1.313 2.811 -1.387 -RHX H121 H H 0.000 0.131 3.595 -2.077 -RHX C13 C CH1 0.000 -0.606 4.526 -0.259 -RHX H13 H H 0.000 -1.686 4.673 -0.122 -RHX C21 C CR6 0.000 -0.034 5.679 -1.018 -RHX C58 C CR16 0.000 1.262 5.646 -1.554 -RHX H58 H H 0.000 1.884 4.771 -1.412 -RHX C59 C CR16 0.000 1.751 6.744 -2.272 -RHX H59 H H 0.000 2.757 6.720 -2.672 -RHX C60 C CR16 0.000 0.947 7.874 -2.477 -RHX H60 H H 0.000 1.327 8.720 -3.036 -RHX C61 C CR16 0.000 -0.350 7.901 -1.954 -RHX H61 H H 0.000 -0.977 8.771 -2.104 -RHX C62 C CR16 0.000 -0.834 6.806 -1.240 -RHX H62 H H 0.000 -1.845 6.828 -0.851 +RHX RH1 RH1 RH RH 1.00 0.106 5.497 2.395 +RHX C13 C13 C CH1 0 -0.638 4.430 -1.012 +RHX C12 C12 C CH2 0 -0.373 2.990 -1.514 +RHX C11 C11 C CR5 0 0.365 3.245 0.566 +RHX C9 C9 C CH1 0 0.515 6.817 5.769 +RHX C1 C1 C CR6 -1 0.898 3.820 2.853 +RHX C2 C2 C CR6 0 1.382 3.694 4.113 +RHX C3 C3 C CR16 0 2.009 2.493 4.429 +RHX C8 C8 C CH2 0 1.307 6.074 6.873 +RHX C7 C7 C CR5 0 1.194 4.847 5.021 +RHX C4 C4 C CR16 0 2.106 1.502 3.461 +RHX C5 C5 C CR16 0 1.591 1.686 2.185 +RHX C6 C6 C CR6 0 0.965 2.888 1.870 +RHX O2 O2 O O 0 0.400 2.360 -0.463 +RHX C21 C21 C CR6 0 0.045 5.520 -1.825 +RHX C62 C62 C CR16 0 -0.695 6.343 -2.663 +RHX C61 C61 C CR16 0 -0.078 7.339 -3.407 +RHX C60 C60 C CR16 0 1.280 7.525 -3.325 +RHX C59 C59 C CR16 0 2.030 6.719 -2.502 +RHX C58 C58 C CR16 0 1.420 5.722 -1.754 +RHX N2 N2 N NRD5 0 -0.187 4.379 0.397 +RHX N1 N1 N NRD5 0 0.616 5.902 4.610 +RHX O1 O1 O O 0 1.637 4.782 6.303 +RHX C17 C17 C CR6 0 -0.922 7.157 6.139 +RHX C51 C51 C CR16 0 -1.292 8.469 6.397 +RHX C50 C50 C CR16 0 -2.601 8.785 6.734 +RHX C49 C49 C CR16 0 -3.553 7.798 6.816 +RHX C48 C48 C CR16 0 -3.206 6.492 6.564 +RHX C47 C47 C CR16 0 -1.899 6.170 6.226 +RHX H13 H13 H H 0 -1.623 4.590 -1.026 +RHX H121 H121 H H 0 0.133 2.997 -2.360 +RHX H122 H122 H H 0 -1.221 2.506 -1.657 +RHX H9 H9 H H 0 0.998 7.662 5.552 +RHX H3 H3 H H 0 2.364 2.351 5.291 +RHX H81 H81 H H 0 0.762 5.963 7.687 +RHX H82 H82 H H 0 2.128 6.568 7.108 +RHX H4 H4 H H 0 2.533 0.683 3.676 +RHX H5 H5 H H 0 1.666 1.003 1.540 +RHX H62 H62 H H 0 -1.630 6.224 -2.726 +RHX H61 H61 H H 0 -0.596 7.891 -3.972 +RHX H60 H60 H H 0 1.697 8.203 -3.833 +RHX H59 H59 H H 0 2.964 6.844 -2.443 +RHX H58 H58 H H 0 1.944 5.173 -1.191 +RHX H51 H51 H H 0 -0.646 9.156 6.343 +RHX H50 H50 H H 0 -2.837 9.683 6.907 +RHX H49 H49 H H 0 -4.443 8.016 7.046 +RHX H48 H48 H H 0 -3.857 5.812 6.619 +RHX H47 H47 H H 0 -1.669 5.270 6.055 loop_ _chem_comp_tree.comp_id @@ -74,125 +76,178 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RHX H47 n/a C47 START -RHX C47 H47 C17 . -RHX C48 C47 C49 . -RHX H48 C48 . . -RHX C49 C48 C50 . -RHX H49 C49 . . -RHX C50 C49 C51 . -RHX H50 C50 . . -RHX C51 C50 H51 . -RHX H51 C51 . . -RHX C17 C47 C9 . -RHX C9 C17 N1 . -RHX H9 C9 . . -RHX N1 C9 RH1 . -RHX C7 N1 C2 . -RHX O1 C7 C8 . -RHX C8 O1 H81 . -RHX H82 C8 . . -RHX H81 C8 . . -RHX C2 C7 . . -RHX RH1 N1 N2 . -RHX C1 RH1 C6 . -RHX C6 C1 C5 . -RHX C5 C6 C4 . -RHX H5 C5 . . -RHX C4 C5 C3 . -RHX H4 C4 . . -RHX C3 C4 H3 . -RHX H3 C3 . . -RHX N2 RH1 C13 . -RHX C11 N2 O2 . -RHX O2 C11 C12 . -RHX C12 O2 H121 . -RHX H122 C12 . . -RHX H121 C12 . . -RHX C13 N2 C21 . -RHX H13 C13 . . -RHX C21 C13 C58 . -RHX C58 C21 C59 . -RHX H58 C58 . . -RHX C59 C58 C60 . -RHX H59 C59 . . -RHX C60 C59 C61 . -RHX H60 C60 . . -RHX C61 C60 C62 . -RHX H61 C61 . . -RHX C62 C61 H62 . -RHX H62 C62 . END -RHX C13 C12 . ADD -RHX C11 C6 . ADD -RHX C9 C8 . ADD -RHX C1 C2 . ADD -RHX C2 C3 . ADD -RHX C21 C62 . ADD -RHX C17 C51 . ADD +RHX H47 n/a C47 START +RHX C47 H47 C17 . +RHX C48 C47 C49 . +RHX H48 C48 . . +RHX C49 C48 C50 . +RHX H49 C49 . . +RHX C50 C49 C51 . +RHX H50 C50 . . +RHX C51 C50 H51 . +RHX H51 C51 . . +RHX C17 C47 C9 . +RHX C9 C17 N1 . +RHX H9 C9 . . +RHX N1 C9 RH1 . +RHX C7 N1 C2 . +RHX O1 C7 C8 . +RHX C8 O1 H81 . +RHX H82 C8 . . +RHX H81 C8 . . +RHX C2 C7 . . +RHX RH1 N1 N2 . +RHX C1 RH1 C6 . +RHX C6 C1 C5 . +RHX C5 C6 C4 . +RHX H5 C5 . . +RHX C4 C5 C3 . +RHX H4 C4 . . +RHX C3 C4 H3 . +RHX H3 C3 . . +RHX N2 RH1 C13 . +RHX C11 N2 O2 . +RHX O2 C11 C12 . +RHX C12 O2 H121 . +RHX H122 C12 . . +RHX H121 C12 . . +RHX C13 N2 C21 . +RHX H13 C13 . . +RHX C21 C13 C58 . +RHX C58 C21 C59 . +RHX H58 C58 . . +RHX C59 C58 C60 . +RHX H59 C59 . . +RHX C60 C59 C61 . +RHX H60 C60 . . +RHX C61 C60 C62 . +RHX H61 C61 . . +RHX C62 C61 H62 . +RHX H62 C62 . END +RHX C13 C12 . ADD +RHX C11 C6 . ADD +RHX C9 C8 . ADD +RHX C1 C2 . ADD +RHX C2 C3 . ADD +RHX C21 C62 . ADD +RHX C17 C51 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHX C13 C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(H){2|H<1>,3|C<3>} +RHX C12 C[5](C[5]C[6a]N[5]H)(O[5]C[5])(H)2{3|C<3>} +RHX C11 C[5](C[6a]C[6a]2)(N[5]C[5])(O[5]C[5]){3|C<3>,4|H<1>} +RHX C9 C[5](C[6a]C[6a]2)(C[5]O[5]HH)(N[5]C[5])(H){2|H<1>,3|C<3>} +RHX C1 C[6a](C[6a]C[6a]C[5])2{1|C<3>,2|H<1>,2|N<2>,2|O<2>} +RHX C2 C[6a](C[5]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]){1|H<1>,2|C<3>,2|C<4>} +RHX C3 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>} +RHX C8 C[5](C[5]C[6a]N[5]H)(O[5]C[5])(H)2{3|C<3>} +RHX C7 C[5](C[6a]C[6a]2)(N[5]C[5])(O[5]C[5]){3|C<3>,4|H<1>} +RHX C4 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|C<3>} +RHX C5 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>} +RHX C6 C[6a](C[5]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]){1|H<1>,2|C<3>,2|C<4>} +RHX O2 O[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<2>,1|H<1>,2|C<3>} +RHX C21 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,4|H<1>} +RHX C62 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RHX C61 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RHX C60 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RHX C59 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RHX C58 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RHX N2 N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]){1|C<2>,2|H<1>,3|C<3>} +RHX N1 N[5](C[5]C[6a]C[5]H)(C[5]C[6a]O[5]){1|C<2>,2|H<1>,3|C<3>} +RHX O1 O[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|C<2>,1|H<1>,2|C<3>} +RHX C17 C[6a](C[5]C[5]N[5]H)(C[6a]C[6a]H)2{1|O<2>,2|C<3>,4|H<1>} +RHX C51 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RHX C50 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RHX C49 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RHX C48 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RHX C47 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RHX H13 H(C[5]C[6a]C[5]N[5]) +RHX H121 H(C[5]C[5]O[5]H) +RHX H122 H(C[5]C[5]O[5]H) +RHX H9 H(C[5]C[6a]C[5]N[5]) +RHX H3 H(C[6a]C[6a]2) +RHX H81 H(C[5]C[5]O[5]H) +RHX H82 H(C[5]C[5]O[5]H) +RHX H4 H(C[6a]C[6a]2) +RHX H5 H(C[6a]C[6a]2) +RHX H62 H(C[6a]C[6a]2) +RHX H61 H(C[6a]C[6a]2) +RHX H60 H(C[6a]C[6a]2) +RHX H59 H(C[6a]C[6a]2) +RHX H58 H(C[6a]C[6a]2) +RHX H51 H(C[6a]C[6a]2) +RHX H50 H(C[6a]C[6a]2) +RHX H49 H(C[6a]C[6a]2) +RHX H48 H(C[6a]C[6a]2) +RHX H47 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHX C13 C12 single 1.524 0.020 1.524 0.020 -RHX C21 C13 single 1.480 0.020 1.480 0.020 -RHX C13 N2 single 1.455 0.020 1.455 0.020 -RHX H13 C13 single 1.089 0.010 0.989 0.005 -RHX C12 O2 single 1.426 0.020 1.426 0.020 -RHX H121 C12 single 1.089 0.010 0.989 0.005 -RHX H122 C12 single 1.089 0.010 0.989 0.005 -RHX O2 C11 single 1.454 0.020 1.454 0.020 -RHX C11 N2 double 1.260 0.020 1.260 0.020 -RHX C11 C6 single 1.500 0.020 1.500 0.020 -RHX N1 C9 single 1.455 0.020 1.455 0.020 -RHX C9 C17 single 1.480 0.020 1.480 0.020 -RHX C9 C8 single 1.524 0.020 1.524 0.020 -RHX H9 C9 single 1.089 0.010 0.989 0.005 -RHX C6 C1 double 1.487 0.020 1.487 0.020 -RHX C1 RH1 single 1.865 0.020 1.865 0.020 -RHX C1 C2 single 1.487 0.020 1.487 0.020 -RHX C2 C3 double 1.390 0.020 1.390 0.020 -RHX C2 C7 single 1.500 0.020 1.500 0.020 -RHX C3 C4 single 1.390 0.020 1.390 0.020 -RHX H3 C3 single 1.082 0.013 0.975 0.010 -RHX C8 O1 single 1.426 0.020 1.426 0.020 -RHX H81 C8 single 1.089 0.010 0.989 0.005 -RHX H82 C8 single 1.089 0.010 0.989 0.005 -RHX C7 N1 double 1.260 0.020 1.260 0.020 -RHX O1 C7 single 1.454 0.020 1.454 0.020 -RHX C4 C5 double 1.390 0.020 1.390 0.020 -RHX H4 C4 single 1.082 0.013 0.975 0.010 -RHX C5 C6 single 1.390 0.020 1.390 0.020 -RHX H5 C5 single 1.082 0.013 0.975 0.010 -RHX N2 RH1 single 1.944 0.020 1.944 0.020 -RHX RH1 N1 single 1.905 0.020 1.905 0.020 -RHX C58 C21 double 1.390 0.020 1.390 0.020 -RHX C21 C62 single 1.390 0.020 1.390 0.020 -RHX C62 C61 double 1.390 0.020 1.390 0.020 -RHX H62 C62 single 1.082 0.013 0.975 0.010 -RHX C61 C60 single 1.390 0.020 1.390 0.020 -RHX H61 C61 single 1.082 0.013 0.975 0.010 -RHX C60 C59 double 1.390 0.020 1.390 0.020 -RHX H60 C60 single 1.082 0.013 0.975 0.010 -RHX C59 C58 single 1.390 0.020 1.390 0.020 -RHX H59 C59 single 1.082 0.013 0.975 0.010 -RHX H58 C58 single 1.082 0.013 0.975 0.010 -RHX C17 C51 single 1.390 0.020 1.390 0.020 -RHX C17 C47 double 1.390 0.020 1.390 0.020 -RHX C51 C50 double 1.390 0.020 1.390 0.020 -RHX H51 C51 single 1.082 0.013 0.975 0.010 -RHX C50 C49 single 1.390 0.020 1.390 0.020 -RHX H50 C50 single 1.082 0.013 0.975 0.010 -RHX C49 C48 double 1.390 0.020 1.390 0.020 -RHX H49 C49 single 1.082 0.013 0.975 0.010 -RHX C48 C47 single 1.390 0.020 1.390 0.020 -RHX H48 C48 single 1.082 0.013 0.975 0.010 -RHX C47 H47 single 1.082 0.013 0.975 0.010 +RHX C1 RH1 SING n 1.98 0.05 1.98 0.05 +RHX RH1 N2 SING n 2.06 0.07 2.06 0.07 +RHX RH1 N1 SING n 2.06 0.07 2.06 0.07 +RHX C13 C12 SINGLE n 1.536 0.0178 1.536 0.0178 +RHX C13 C21 SINGLE n 1.508 0.0156 1.508 0.0156 +RHX C13 N2 SINGLE n 1.479 0.0104 1.479 0.0104 +RHX C12 O2 SINGLE n 1.448 0.0131 1.448 0.0131 +RHX C11 O2 SINGLE n 1.359 0.0123 1.359 0.0123 +RHX C11 N2 DOUBLE n 1.268 0.0200 1.268 0.0200 +RHX C11 C6 SINGLE n 1.481 0.0106 1.481 0.0106 +RHX C9 N1 SINGLE n 1.479 0.0104 1.479 0.0104 +RHX C9 C17 SINGLE n 1.508 0.0156 1.508 0.0156 +RHX C9 C8 SINGLE n 1.536 0.0178 1.536 0.0178 +RHX C1 C6 DOUBLE y 1.391 0.0200 1.391 0.0200 +RHX C1 C2 SINGLE y 1.391 0.0200 1.391 0.0200 +RHX C2 C3 DOUBLE y 1.390 0.0141 1.390 0.0141 +RHX C2 C7 SINGLE n 1.481 0.0106 1.481 0.0106 +RHX C3 C4 SINGLE y 1.385 0.0102 1.385 0.0102 +RHX C8 O1 SINGLE n 1.448 0.0131 1.448 0.0131 +RHX C7 N1 DOUBLE n 1.268 0.0200 1.268 0.0200 +RHX C7 O1 SINGLE n 1.359 0.0123 1.359 0.0123 +RHX C4 C5 DOUBLE y 1.385 0.0102 1.385 0.0102 +RHX C5 C6 SINGLE y 1.390 0.0141 1.390 0.0141 +RHX C21 C58 SINGLE y 1.382 0.0179 1.382 0.0179 +RHX C21 C62 DOUBLE y 1.382 0.0179 1.382 0.0179 +RHX C62 C61 SINGLE y 1.388 0.0155 1.388 0.0155 +RHX C61 C60 DOUBLE y 1.375 0.0155 1.375 0.0155 +RHX C60 C59 SINGLE y 1.376 0.0151 1.376 0.0151 +RHX C59 C58 DOUBLE y 1.388 0.0155 1.388 0.0155 +RHX C17 C51 DOUBLE y 1.382 0.0179 1.382 0.0179 +RHX C17 C47 SINGLE y 1.382 0.0179 1.382 0.0179 +RHX C51 C50 SINGLE y 1.388 0.0155 1.388 0.0155 +RHX C50 C49 DOUBLE y 1.375 0.0155 1.375 0.0155 +RHX C49 C48 SINGLE y 1.376 0.0151 1.376 0.0151 +RHX C48 C47 DOUBLE y 1.388 0.0155 1.388 0.0155 +RHX C13 H13 SINGLE n 1.092 0.0100 0.997 0.0185 +RHX C12 H121 SINGLE n 1.092 0.0100 0.986 0.0176 +RHX C12 H122 SINGLE n 1.092 0.0100 0.986 0.0176 +RHX C9 H9 SINGLE n 1.092 0.0100 0.997 0.0185 +RHX C3 H3 SINGLE n 1.085 0.0150 0.942 0.0155 +RHX C8 H81 SINGLE n 1.092 0.0100 0.986 0.0176 +RHX C8 H82 SINGLE n 1.092 0.0100 0.986 0.0176 +RHX C4 H4 SINGLE n 1.085 0.0150 0.948 0.0134 +RHX C5 H5 SINGLE n 1.085 0.0150 0.942 0.0155 +RHX C62 H62 SINGLE n 1.085 0.0150 0.945 0.0175 +RHX C61 H61 SINGLE n 1.085 0.0150 0.944 0.0180 +RHX C60 H60 SINGLE n 1.085 0.0150 0.944 0.0170 +RHX C59 H59 SINGLE n 1.085 0.0150 0.944 0.0180 +RHX C58 H58 SINGLE n 1.085 0.0150 0.945 0.0175 +RHX C51 H51 SINGLE n 1.085 0.0150 0.945 0.0175 +RHX C50 H50 SINGLE n 1.085 0.0150 0.944 0.0180 +RHX C49 H49 SINGLE n 1.085 0.0150 0.944 0.0170 +RHX C48 H48 SINGLE n 1.085 0.0150 0.944 0.0180 +RHX C47 H47 SINGLE n 1.085 0.0150 0.945 0.0175 loop_ _chem_comp_angle.comp_id @@ -201,101 +256,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHX H47 C47 C48 120.000 3.000 -RHX H47 C47 C17 120.000 3.000 -RHX C48 C47 C17 120.000 3.000 -RHX C47 C48 H48 120.000 3.000 -RHX C47 C48 C49 120.000 3.000 -RHX H48 C48 C49 120.000 3.000 -RHX C48 C49 H49 120.000 3.000 -RHX C48 C49 C50 120.000 3.000 -RHX H49 C49 C50 120.000 3.000 -RHX C49 C50 H50 120.000 3.000 -RHX C49 C50 C51 120.000 3.000 -RHX H50 C50 C51 120.000 3.000 -RHX C50 C51 H51 120.000 3.000 -RHX C50 C51 C17 120.000 3.000 -RHX H51 C51 C17 120.000 3.000 -RHX C47 C17 C9 120.000 3.000 -RHX C47 C17 C51 120.000 3.000 -RHX C9 C17 C51 120.000 3.000 -RHX C17 C9 H9 109.470 3.000 -RHX C17 C9 N1 109.500 3.000 -RHX C17 C9 C8 109.470 3.000 -RHX H9 C9 N1 109.470 3.000 -RHX H9 C9 C8 108.340 3.000 -RHX N1 C9 C8 105.000 3.000 -RHX C9 N1 C7 121.000 3.000 -RHX C9 N1 RH1 120.000 3.000 -RHX C7 N1 RH1 120.000 3.000 -RHX N1 C7 O1 120.000 3.000 -RHX N1 C7 C2 120.000 3.000 -RHX O1 C7 C2 120.000 3.000 -RHX C7 O1 C8 120.000 3.000 -RHX O1 C8 H82 109.470 3.000 -RHX O1 C8 H81 109.470 3.000 -RHX O1 C8 C9 109.470 3.000 -RHX H82 C8 H81 107.900 3.000 -RHX H82 C8 C9 109.470 3.000 -RHX H81 C8 C9 109.470 3.000 -RHX C7 C2 C1 120.000 3.000 -RHX C7 C2 C3 120.000 3.000 -RHX C1 C2 C3 120.000 3.000 -RHX N1 RH1 C1 80.581 3.000 -RHX N1 RH1 N2 158.999 3.000 -RHX C1 RH1 N2 78.557 3.000 -RHX RH1 C1 C6 120.000 3.000 -RHX RH1 C1 C2 120.000 3.000 -RHX C6 C1 C2 120.000 3.000 -RHX C1 C6 C5 120.000 3.000 -RHX C1 C6 C11 120.000 3.000 -RHX C5 C6 C11 120.000 3.000 -RHX C6 C5 H5 120.000 3.000 -RHX C6 C5 C4 120.000 3.000 -RHX H5 C5 C4 120.000 3.000 -RHX C5 C4 H4 120.000 3.000 -RHX C5 C4 C3 120.000 3.000 -RHX H4 C4 C3 120.000 3.000 -RHX C4 C3 H3 120.000 3.000 -RHX C4 C3 C2 120.000 3.000 -RHX H3 C3 C2 120.000 3.000 -RHX RH1 N2 C11 120.000 3.000 -RHX RH1 N2 C13 120.000 3.000 -RHX C11 N2 C13 121.000 3.000 -RHX N2 C11 O2 120.000 3.000 -RHX N2 C11 C6 120.000 3.000 -RHX O2 C11 C6 120.000 3.000 -RHX C11 O2 C12 120.000 3.000 -RHX O2 C12 H122 109.470 3.000 -RHX O2 C12 H121 109.470 3.000 -RHX O2 C12 C13 109.470 3.000 -RHX H122 C12 H121 107.900 3.000 -RHX H122 C12 C13 109.470 3.000 -RHX H121 C12 C13 109.470 3.000 -RHX N2 C13 H13 109.470 3.000 -RHX N2 C13 C21 109.500 3.000 -RHX N2 C13 C12 105.000 3.000 -RHX H13 C13 C21 109.470 3.000 -RHX H13 C13 C12 108.340 3.000 -RHX C21 C13 C12 109.470 3.000 -RHX C13 C21 C58 120.000 3.000 -RHX C13 C21 C62 120.000 3.000 -RHX C58 C21 C62 120.000 3.000 -RHX C21 C58 H58 120.000 3.000 -RHX C21 C58 C59 120.000 3.000 -RHX H58 C58 C59 120.000 3.000 -RHX C58 C59 H59 120.000 3.000 -RHX C58 C59 C60 120.000 3.000 -RHX H59 C59 C60 120.000 3.000 -RHX C59 C60 H60 120.000 3.000 -RHX C59 C60 C61 120.000 3.000 -RHX H60 C60 C61 120.000 3.000 -RHX C60 C61 H61 120.000 3.000 -RHX C60 C61 C62 120.000 3.000 -RHX H61 C61 C62 120.000 3.000 -RHX C61 C62 H62 120.000 3.000 -RHX C61 C62 C21 120.000 3.000 -RHX H62 C62 C21 120.000 3.000 +RHX C12 C13 C21 113.819 1.50 +RHX C12 C13 N2 102.741 1.50 +RHX C12 C13 H13 109.930 3.00 +RHX C21 C13 N2 112.650 1.79 +RHX C21 C13 H13 107.998 3.00 +RHX N2 C13 H13 109.240 1.50 +RHX C13 C12 O2 104.739 1.71 +RHX C13 C12 H121 111.198 1.50 +RHX C13 C12 H122 111.198 1.50 +RHX O2 C12 H121 110.823 1.50 +RHX O2 C12 H122 110.823 1.50 +RHX H121 C12 H122 109.097 1.75 +RHX O2 C11 N2 118.566 2.84 +RHX O2 C11 C6 116.338 2.04 +RHX N2 C11 C6 125.096 3.00 +RHX N1 C9 C17 112.650 1.79 +RHX N1 C9 C8 102.741 1.50 +RHX N1 C9 H9 109.240 1.50 +RHX C17 C9 C8 113.819 1.50 +RHX C17 C9 H9 107.998 3.00 +RHX C8 C9 H9 109.930 3.00 +RHX C6 C1 C2 119.771 3.00 +RHX C1 C2 C3 119.771 3.00 +RHX C1 C2 C7 120.238 1.50 +RHX C3 C2 C7 119.991 2.30 +RHX C2 C3 C4 119.777 1.61 +RHX C2 C3 H3 120.227 1.50 +RHX C4 C3 H3 119.996 1.50 +RHX C9 C8 O1 104.739 1.71 +RHX C9 C8 H81 111.198 1.50 +RHX C9 C8 H82 111.198 1.50 +RHX O1 C8 H81 110.823 1.50 +RHX O1 C8 H82 110.823 1.50 +RHX H81 C8 H82 109.097 1.75 +RHX C2 C7 N1 125.096 3.00 +RHX C2 C7 O1 116.338 2.04 +RHX N1 C7 O1 118.566 2.84 +RHX C3 C4 C5 121.131 1.50 +RHX C3 C4 H4 119.434 1.50 +RHX C5 C4 H4 119.434 1.50 +RHX C4 C5 C6 119.777 1.61 +RHX C4 C5 H5 119.996 1.50 +RHX C6 C5 H5 120.227 1.50 +RHX C11 C6 C1 120.238 1.50 +RHX C11 C6 C5 119.991 2.30 +RHX C1 C6 C5 119.771 3.00 +RHX C12 O2 C11 105.081 1.50 +RHX C13 C21 C58 120.703 1.72 +RHX C13 C21 C62 120.703 1.72 +RHX C58 C21 C62 118.595 1.50 +RHX C21 C62 C61 120.551 1.50 +RHX C21 C62 H62 119.674 1.50 +RHX C61 C62 H62 119.775 1.50 +RHX C62 C61 C60 120.227 1.50 +RHX C62 C61 H61 119.801 1.50 +RHX C60 C61 H61 119.973 1.50 +RHX C61 C60 C59 119.850 1.50 +RHX C61 C60 H60 120.075 1.50 +RHX C59 C60 H60 120.075 1.50 +RHX C60 C59 C58 120.227 1.50 +RHX C60 C59 H59 119.973 1.50 +RHX C58 C59 H59 119.801 1.50 +RHX C21 C58 C59 120.551 1.50 +RHX C21 C58 H58 119.674 1.50 +RHX C59 C58 H58 119.775 1.50 +RHX C13 N2 C11 107.306 1.50 +RHX C9 N1 C7 107.306 1.50 +RHX C8 O1 C7 105.081 1.50 +RHX C9 C17 C51 120.703 1.72 +RHX C9 C17 C47 120.703 1.72 +RHX C51 C17 C47 118.595 1.50 +RHX C17 C51 C50 120.551 1.50 +RHX C17 C51 H51 119.674 1.50 +RHX C50 C51 H51 119.775 1.50 +RHX C51 C50 C49 120.227 1.50 +RHX C51 C50 H50 119.801 1.50 +RHX C49 C50 H50 119.973 1.50 +RHX C50 C49 C48 119.850 1.50 +RHX C50 C49 H49 120.075 1.50 +RHX C48 C49 H49 120.075 1.50 +RHX C49 C48 C47 120.227 1.50 +RHX C49 C48 H48 119.973 1.50 +RHX C47 C48 H48 119.801 1.50 +RHX C17 C47 C48 120.551 1.50 +RHX C17 C47 H47 119.674 1.50 +RHX C48 C47 H47 119.775 1.50 +RHX C1 RH1 N2 90.0 5.0 +RHX C1 RH1 N1 90.0 5.0 +RHX N2 RH1 N1 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -307,41 +356,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHX CONST_1 H47 C47 C48 C49 180.000 0.000 0 -RHX CONST_2 C47 C48 C49 C50 0.000 0.000 0 -RHX CONST_3 C48 C49 C50 C51 0.000 0.000 0 -RHX CONST_4 C49 C50 C51 C17 0.000 0.000 0 -RHX CONST_5 H47 C47 C17 C9 0.000 0.000 0 -RHX CONST_6 C47 C17 C51 C50 0.000 0.000 0 -RHX var_1 C47 C17 C9 N1 37.298 20.000 1 -RHX var_2 C17 C9 C8 O1 117.351 20.000 3 -RHX var_3 C17 C9 N1 RH1 56.302 20.000 3 -RHX CONST_7 C9 N1 C7 C2 180.000 0.000 0 -RHX var_4 N1 C7 O1 C8 -4.828 20.000 1 -RHX var_5 C7 O1 C8 C9 3.140 20.000 1 -RHX var_6 N1 C7 C2 C1 -3.290 20.000 1 -RHX CONST_8 C7 C2 C3 C4 180.000 0.000 0 -RHX var_7 C9 N1 RH1 N2 168.534 20.000 1 -RHX var_8 N1 RH1 C1 C6 -177.071 20.000 1 -RHX CONST_9 RH1 C1 C2 C7 0.000 0.000 0 -RHX CONST_10 RH1 C1 C6 C5 180.000 0.000 0 -RHX CONST_11 C1 C6 C5 C4 0.000 0.000 0 -RHX CONST_12 C6 C5 C4 C3 0.000 0.000 0 -RHX CONST_13 C5 C4 C3 C2 0.000 0.000 0 -RHX var_9 N1 RH1 N2 C13 -173.877 20.000 1 -RHX CONST_14 RH1 N2 C11 O2 180.000 0.000 0 -RHX var_10 N2 C11 C6 C1 -1.709 20.000 1 -RHX var_11 N2 C11 O2 C12 -8.704 20.000 1 -RHX var_12 C11 O2 C12 C13 8.959 20.000 1 -RHX var_13 RH1 N2 C13 C21 64.936 20.000 3 -RHX var_14 N2 C13 C12 O2 -6.839 20.000 3 -RHX var_15 N2 C13 C21 C58 64.733 20.000 1 -RHX CONST_15 C13 C21 C62 C61 180.000 0.000 0 -RHX CONST_16 C13 C21 C58 C59 180.000 0.000 0 -RHX CONST_17 C21 C58 C59 C60 0.000 0.000 0 -RHX CONST_18 C58 C59 C60 C61 0.000 0.000 0 -RHX CONST_19 C59 C60 C61 C62 0.000 0.000 0 -RHX CONST_20 C60 C61 C62 C21 0.000 0.000 0 +RHX sp3_sp3_2 O2 C12 C13 C21 180.000 10.0 3 +RHX sp2_sp3_4 C58 C21 C13 C12 150.000 20.0 6 +RHX sp2_sp3_10 C11 N2 C13 C12 0.000 20.0 6 +RHX const_27 C4 C5 C6 C1 0.000 0.0 1 +RHX const_30 H5 C5 C6 C11 0.000 0.0 1 +RHX const_77 C58 C21 C62 C61 0.000 0.0 1 +RHX const_80 C13 C21 C62 H62 0.000 0.0 1 +RHX const_43 C62 C21 C58 C59 0.000 0.0 1 +RHX const_46 C13 C21 C58 H58 0.000 0.0 1 +RHX const_59 C60 C61 C62 C21 0.000 0.0 1 +RHX const_62 H61 C61 C62 H62 0.000 0.0 1 +RHX const_55 C59 C60 C61 C62 0.000 0.0 1 +RHX const_58 H60 C60 C61 H61 0.000 0.0 1 +RHX const_51 C58 C59 C60 C61 0.000 0.0 1 +RHX const_54 H59 C59 C60 H60 0.000 0.0 1 +RHX const_47 C21 C58 C59 C60 0.000 0.0 1 +RHX const_50 H58 C58 C59 H59 0.000 0.0 1 +RHX sp3_sp3_10 C13 C12 O2 C11 -60.000 20.0 3 +RHX const_sp2_sp2_5 C47 C17 C51 C50 0.000 0.0 1 +RHX const_sp2_sp2_8 C9 C17 C51 H51 0.000 0.0 1 +RHX const_81 C51 C17 C47 C48 0.000 0.0 1 +RHX const_84 C9 C17 C47 H47 0.000 0.0 1 +RHX const_sp2_sp2_9 C49 C50 C51 C17 0.000 0.0 1 +RHX const_12 H50 C50 C51 H51 0.000 0.0 1 +RHX const_13 C48 C49 C50 C51 0.000 0.0 1 +RHX const_16 H49 C49 C50 H50 0.000 0.0 1 +RHX const_17 C47 C48 C49 C50 0.000 0.0 1 +RHX const_20 H48 C48 C49 H49 0.000 0.0 1 +RHX const_21 C17 C47 C48 C49 0.000 0.0 1 +RHX const_24 H47 C47 C48 H48 0.000 0.0 1 +RHX sp2_sp2_67 O2 C11 C6 C5 180.000 5.0 2 +RHX sp2_sp2_70 N2 C11 C6 C1 180.000 5.0 2 +RHX sp2_sp2_1 N2 C11 O2 C12 0.000 5.0 1 +RHX sp2_sp2_3 O2 C11 N2 C13 0.000 5.0 1 +RHX sp2_sp3_2 C7 N1 C9 C17 120.000 20.0 6 +RHX sp2_sp3_13 C51 C17 C9 N1 150.000 20.0 6 +RHX sp3_sp3_16 O1 C8 C9 N1 180.000 10.0 3 +RHX const_25 C2 C1 C6 C5 0.000 0.0 1 +RHX const_71 C6 C1 C2 C3 0.000 0.0 1 +RHX const_39 C1 C2 C3 C4 0.000 0.0 1 +RHX const_42 C7 C2 C3 H3 0.000 0.0 1 +RHX sp2_sp2_73 C3 C2 C7 N1 180.000 5.0 2 +RHX sp2_sp2_76 C1 C2 C7 O1 180.000 5.0 2 +RHX const_35 C2 C3 C4 C5 0.000 0.0 1 +RHX const_38 H3 C3 C4 H4 0.000 0.0 1 +RHX sp3_sp3_13 C9 C8 O1 C7 -60.000 20.0 3 +RHX sp2_sp2_63 O1 C7 N1 C9 0.000 5.0 1 +RHX sp2_sp2_65 N1 C7 O1 C8 0.000 5.0 1 +RHX const_31 C3 C4 C5 C6 0.000 0.0 1 +RHX const_34 H4 C4 C5 H5 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -351,63 +415,105 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RHX chir_01 C13 C12 C21 N2 positiv -RHX chir_02 C9 C8 N1 C17 negativ +RHX chir_1 C13 N2 C12 C21 positive +RHX chir_2 C9 N1 C8 C17 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RHX plan-1 C1 0.020 RHX plan-1 C11 0.020 -RHX plan-1 C6 0.020 -RHX plan-1 O2 0.020 -RHX plan-1 N2 0.020 -RHX plan-2 C1 0.020 -RHX plan-2 C2 0.020 -RHX plan-2 C6 0.020 -RHX plan-2 RH1 0.020 -RHX plan-2 C3 0.020 -RHX plan-2 C4 0.020 -RHX plan-2 C5 0.020 -RHX plan-2 C7 0.020 -RHX plan-2 H3 0.020 -RHX plan-2 H4 0.020 -RHX plan-2 H5 0.020 -RHX plan-2 C11 0.020 -RHX plan-3 C7 0.020 -RHX plan-3 C2 0.020 -RHX plan-3 N1 0.020 -RHX plan-3 O1 0.020 -RHX plan-4 C21 0.020 -RHX plan-4 C13 0.020 -RHX plan-4 C62 0.020 -RHX plan-4 C58 0.020 -RHX plan-4 C61 0.020 -RHX plan-4 C60 0.020 -RHX plan-4 C59 0.020 -RHX plan-4 H62 0.020 -RHX plan-4 H61 0.020 -RHX plan-4 H60 0.020 -RHX plan-4 H59 0.020 -RHX plan-4 H58 0.020 -RHX plan-5 N2 0.020 -RHX plan-5 C13 0.020 -RHX plan-5 C11 0.020 -RHX plan-5 RH1 0.020 -RHX plan-6 N1 0.020 -RHX plan-6 C9 0.020 -RHX plan-6 C7 0.020 -RHX plan-6 RH1 0.020 -RHX plan-7 C17 0.020 -RHX plan-7 C9 0.020 -RHX plan-7 C51 0.020 -RHX plan-7 C47 0.020 -RHX plan-7 C50 0.020 -RHX plan-7 C49 0.020 -RHX plan-7 C48 0.020 -RHX plan-7 H51 0.020 -RHX plan-7 H50 0.020 -RHX plan-7 H49 0.020 -RHX plan-7 H48 0.020 -RHX plan-7 H47 0.020 +RHX plan-1 C2 0.020 +RHX plan-1 C3 0.020 +RHX plan-1 C4 0.020 +RHX plan-1 C5 0.020 +RHX plan-1 C6 0.020 +RHX plan-1 C7 0.020 +RHX plan-1 H3 0.020 +RHX plan-1 H4 0.020 +RHX plan-1 H5 0.020 +RHX plan-2 C13 0.020 +RHX plan-2 C21 0.020 +RHX plan-2 C58 0.020 +RHX plan-2 C59 0.020 +RHX plan-2 C60 0.020 +RHX plan-2 C61 0.020 +RHX plan-2 C62 0.020 +RHX plan-2 H58 0.020 +RHX plan-2 H59 0.020 +RHX plan-2 H60 0.020 +RHX plan-2 H61 0.020 +RHX plan-2 H62 0.020 +RHX plan-3 C17 0.020 +RHX plan-3 C47 0.020 +RHX plan-3 C48 0.020 +RHX plan-3 C49 0.020 +RHX plan-3 C50 0.020 +RHX plan-3 C51 0.020 +RHX plan-3 C9 0.020 +RHX plan-3 H47 0.020 +RHX plan-3 H48 0.020 +RHX plan-3 H49 0.020 +RHX plan-3 H50 0.020 +RHX plan-3 H51 0.020 +RHX plan-4 C11 0.020 +RHX plan-4 C6 0.020 +RHX plan-4 N2 0.020 +RHX plan-4 O2 0.020 +RHX plan-5 C2 0.020 +RHX plan-5 C7 0.020 +RHX plan-5 N1 0.020 +RHX plan-5 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RHX ring-1 C13 NO +RHX ring-1 C12 NO +RHX ring-1 C11 NO +RHX ring-1 O2 NO +RHX ring-1 N2 NO +RHX ring-2 C1 YES +RHX ring-2 C2 YES +RHX ring-2 C3 YES +RHX ring-2 C4 YES +RHX ring-2 C5 YES +RHX ring-2 C6 YES +RHX ring-3 C21 YES +RHX ring-3 C62 YES +RHX ring-3 C61 YES +RHX ring-3 C60 YES +RHX ring-3 C59 YES +RHX ring-3 C58 YES +RHX ring-4 C9 NO +RHX ring-4 C8 NO +RHX ring-4 C7 NO +RHX ring-4 N1 NO +RHX ring-4 O1 NO +RHX ring-5 C17 YES +RHX ring-5 C51 YES +RHX ring-5 C50 YES +RHX ring-5 C49 YES +RHX ring-5 C48 YES +RHX ring-5 C47 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHX acedrg 290 "dictionary generator" +RHX acedrg_database 12 "data source" +RHX rdkit 2019.09.1 "Chemoinformatics tool" +RHX servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RHX servalcat 0.4.62 'optimization tool' diff --git a/r/RJU.cif b/r/RJU.cif new file mode 100644 index 0000000000..586cbfac6d --- /dev/null +++ b/r/RJU.cif @@ -0,0 +1,450 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RJU RJU "Mn-Mo(6)-N(2)-O(24)-C(8) cluster" NON-POLYMER 50 34 . + +data_comp_RJU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RJU MN1 MN1 MN MN 6.00 18.452 -26.980 -5.505 +RJU MO1 MO1 MO MO 10.00 19.863 -28.905 -4.458 +RJU MO2 MO2 MO MO 10.00 15.904 -26.778 -4.971 +RJU MO3 MO3 MO MO 10.00 17.287 -28.687 -3.919 +RJU MO4 MO4 MO MO 10.00 20.995 -27.207 -6.039 +RJU MO5 MO5 MO MO 10.00 17.067 -25.043 -6.582 +RJU MO6 MO6 MO MO 10.00 19.584 -25.256 -7.107 +RJU C1 C1 C CT 0 17.854 -28.605 -7.678 +RJU C2 C2 C CH2 0 18.038 -29.535 -6.460 +RJU C3 C3 C CH2 0 16.669 -27.635 -7.504 +RJU C4 C4 C CH2 0 19.155 -27.847 -8.025 +RJU C5 C5 C CT 0 19.047 -25.352 -3.322 +RJU C6 C6 C CH2 0 20.242 -26.312 -3.506 +RJU C7 C7 C CH2 0 17.740 -26.098 -2.986 +RJU C8 C8 C CH2 0 18.865 -24.424 -4.544 +RJU N1 N1 N N32 0 17.530 -29.484 -8.879 +RJU N2 N2 N N32 0 19.361 -24.452 -2.134 +RJU O1 O1 O OC -1 17.306 -26.986 -4.024 +RJU O10 O10 O O -2 15.873 -25.123 -5.370 +RJU O11 O11 O O -2 16.847 -30.311 -3.666 +RJU O12 O12 O O -2 20.102 -30.586 -4.351 +RJU O13 O13 O O -2 14.738 -26.500 -3.763 +RJU O14 O14 O O -2 16.479 -28.909 -2.438 +RJU O15 O15 O OC -1 18.555 -25.126 -5.755 +RJU O16 O16 O OC -1 19.600 -26.958 -6.990 +RJU O17 O17 O O -2 22.575 -27.158 -5.409 +RJU O18 O18 O O -2 21.131 -25.564 -6.464 +RJU O19 O19 O O -2 15.794 -24.629 -7.631 +RJU O2 O2 O OC -1 20.078 -27.221 -4.603 +RJU O20 O20 O O -2 18.127 -24.878 -7.906 +RJU O21 O21 O O -2 20.385 -25.021 -8.589 +RJU O22 O22 O O -2 22.167 -27.482 -7.241 +RJU O23 O23 O O -2 16.842 -23.360 -6.680 +RJU O24 O24 O O -2 20.018 -23.628 -7.342 +RJU O3 O3 O OC -1 18.351 -28.837 -5.245 +RJU O4 O4 O OC -1 16.825 -26.723 -6.407 +RJU O5 O5 O O -2 21.148 -29.305 -3.416 +RJU O6 O6 O O -2 18.761 -29.109 -3.176 +RJU O7 O7 O O -2 14.320 -26.824 -5.591 +RJU O8 O8 O O -2 15.750 -28.436 -4.609 +RJU O9 O9 O O -2 21.018 -28.879 -5.711 +RJU H1 H1 H H 0 18.754 -30.176 -6.645 +RJU H2 H2 H H 0 17.219 -30.052 -6.319 +RJU H3 H3 H H 0 15.847 -28.148 -7.366 +RJU H4 H4 H H 0 16.548 -27.117 -8.326 +RJU H5 H5 H H 0 19.022 -27.329 -8.845 +RJU H6 H6 H H 0 19.868 -28.492 -8.208 +RJU H7 H7 H H 0 20.370 -26.832 -2.686 +RJU H8 H8 H H 0 21.059 -25.793 -3.649 +RJU H9 H9 H H 0 17.029 -25.448 -2.810 +RJU H10 H10 H H 0 17.864 -26.616 -2.165 +RJU H11 H11 H H 0 19.684 -23.906 -4.685 +RJU H12 H12 H H 0 18.148 -23.782 -4.362 +RJU H13 H13 H H 0 16.780 -29.955 -8.776 +RJU H14 H14 H H 0 18.179 -30.062 -9.077 +RJU H16 H16 H H 0 20.097 -23.963 -2.249 +RJU H17 H17 H H 0 19.458 -24.901 -1.371 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RJU C1 C(CHHO)3(NHH) +RJU C2 C(CCCN)(H)2(O) +RJU C3 C(CCCN)(H)2(O) +RJU C4 C(CCCN)(H)2(O) +RJU C5 C(CHHO)3(NHH) +RJU C6 C(CCCN)(H)2(O) +RJU C7 C(CCCN)(H)2(O) +RJU C8 C(CCCN)(H)2(O) +RJU N1 N(CC3)(H)2 +RJU N2 N(CC3)(H)2 +RJU O1 O(CCHH) +RJU O10 O +RJU O11 O +RJU O12 O +RJU O13 O +RJU O14 O +RJU O15 O(CCHH) +RJU O16 O(CCHH) +RJU O17 O +RJU O18 O +RJU O19 O +RJU O2 O(CCHH) +RJU O20 O +RJU O21 O +RJU O22 O +RJU O23 O +RJU O24 O +RJU O3 O(CCHH) +RJU O4 O(CCHH) +RJU O5 O +RJU O6 O +RJU O7 O +RJU O8 O +RJU O9 O +RJU H1 H(CCHO) +RJU H2 H(CCHO) +RJU H3 H(CCHO) +RJU H4 H(CCHO) +RJU H5 H(CCHO) +RJU H6 H(CCHO) +RJU H7 H(CCHO) +RJU H8 H(CCHO) +RJU H9 H(CCHO) +RJU H10 H(CCHO) +RJU H11 H(CCHO) +RJU H12 H(CCHO) +RJU H13 H(NCH) +RJU H14 H(NCH) +RJU H16 H(NCH) +RJU H17 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RJU O1 MN1 SING n 1.92 0.05 1.92 0.05 +RJU O1 MO2 SING n 1.7 0.02 1.7 0.02 +RJU O1 MO3 SING n 1.7 0.02 1.7 0.02 +RJU O10 MO2 SING n 1.7 0.02 1.7 0.02 +RJU O10 MO5 SING n 1.7 0.02 1.7 0.02 +RJU O11 MO3 SING n 1.7 0.02 1.7 0.02 +RJU O12 MO1 SING n 1.7 0.02 1.7 0.02 +RJU O13 MO2 SING n 1.7 0.02 1.7 0.02 +RJU O14 MO3 SING n 1.7 0.02 1.7 0.02 +RJU O15 MN1 SING n 1.92 0.05 1.92 0.05 +RJU O15 MO6 SING n 1.7 0.02 1.7 0.02 +RJU O16 MN1 SING n 1.92 0.05 1.92 0.05 +RJU O16 MO4 SING n 1.7 0.02 1.7 0.02 +RJU O16 MO6 SING n 1.7 0.02 1.7 0.02 +RJU O17 MO4 SING n 1.7 0.02 1.7 0.02 +RJU O18 MO4 SING n 1.7 0.02 1.7 0.02 +RJU O18 MO6 SING n 1.7 0.02 1.7 0.02 +RJU O19 MO5 SING n 1.7 0.02 1.7 0.02 +RJU O2 MN1 SING n 1.92 0.05 1.92 0.05 +RJU O2 MO1 SING n 1.7 0.02 1.7 0.02 +RJU O2 MO4 SING n 1.7 0.02 1.7 0.02 +RJU O20 MO5 SING n 1.7 0.02 1.7 0.02 +RJU O20 MO6 SING n 1.7 0.02 1.7 0.02 +RJU O21 MO6 SING n 1.7 0.02 1.7 0.02 +RJU O22 MO4 SING n 1.7 0.02 1.7 0.02 +RJU O23 MO5 SING n 1.7 0.02 1.7 0.02 +RJU O24 MO6 SING n 1.7 0.02 1.7 0.02 +RJU O3 MN1 SING n 1.92 0.05 1.92 0.05 +RJU O3 MO1 SING n 1.7 0.02 1.7 0.02 +RJU O3 MO3 SING n 1.7 0.02 1.7 0.02 +RJU O4 MN1 SING n 1.92 0.05 1.92 0.05 +RJU O4 MO2 SING n 1.7 0.02 1.7 0.02 +RJU O4 MO5 SING n 1.7 0.02 1.7 0.02 +RJU O5 MO1 SING n 1.7 0.02 1.7 0.02 +RJU O6 MO1 SING n 1.7 0.02 1.7 0.02 +RJU O6 MO3 SING n 1.7 0.02 1.7 0.02 +RJU O7 MO2 SING n 1.7 0.02 1.7 0.02 +RJU O8 MO2 SING n 1.7 0.02 1.7 0.02 +RJU O8 MO3 SING n 1.7 0.02 1.7 0.02 +RJU O9 MO1 SING n 1.7 0.02 1.7 0.02 +RJU O9 MO4 SING n 1.7 0.02 1.7 0.02 +RJU O15 MO5 SING n 1.7 0.02 1.7 0.02 +RJU C1 C2 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C1 C3 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C1 C4 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C1 N1 SINGLE n 1.504 0.0200 1.504 0.0200 +RJU C2 O3 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C3 O4 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C4 O16 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C5 C6 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C5 C7 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C5 C8 SINGLE n 1.512 0.0200 1.512 0.0200 +RJU C5 N2 SINGLE n 1.504 0.0200 1.504 0.0200 +RJU C6 O2 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C7 O1 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C8 O15 SINGLE n 1.421 0.0200 1.421 0.0200 +RJU C2 H1 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C2 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C3 H3 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C3 H4 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C4 H5 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C4 H6 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C6 H7 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C6 H8 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C7 H9 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C7 H10 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C8 H11 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU C8 H12 SINGLE n 1.092 0.0100 0.978 0.0200 +RJU N1 H13 SINGLE n 1.018 0.0520 0.886 0.0200 +RJU N1 H14 SINGLE n 1.018 0.0520 0.886 0.0200 +RJU N2 H16 SINGLE n 1.018 0.0520 0.886 0.0200 +RJU N2 H17 SINGLE n 1.018 0.0520 0.886 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RJU MN1 O1 C7 109.47 5.0 +RJU MN1 O15 C8 109.47 5.0 +RJU MN1 O16 C4 109.47 5.0 +RJU MN1 O2 C6 109.47 5.0 +RJU MN1 O3 C2 109.47 5.0 +RJU MN1 O4 C3 109.47 5.0 +RJU MO2 O1 C7 109.47 5.0 +RJU MO2 O4 C3 109.47 5.0 +RJU MO3 O1 C7 109.47 5.0 +RJU MO3 O3 C2 109.47 5.0 +RJU MO5 O4 C3 109.47 5.0 +RJU MO5 O15 C8 109.47 5.0 +RJU MO1 O2 C6 109.47 5.0 +RJU MO1 O3 C2 109.47 5.0 +RJU MO6 O15 C8 109.47 5.0 +RJU MO6 O16 C4 109.47 5.0 +RJU MO4 O16 C4 109.47 5.0 +RJU MO4 O2 C6 109.47 5.0 +RJU C2 C1 C3 109.500 3.00 +RJU C2 C1 C4 109.500 3.00 +RJU C2 C1 N1 107.277 1.50 +RJU C3 C1 C4 109.500 3.00 +RJU C3 C1 N1 107.277 1.50 +RJU C4 C1 N1 107.277 1.50 +RJU C1 C2 O3 110.075 3.00 +RJU C1 C2 H1 109.546 1.50 +RJU C1 C2 H2 109.546 1.50 +RJU O3 C2 H1 109.206 3.00 +RJU O3 C2 H2 109.206 3.00 +RJU H1 C2 H2 108.532 3.00 +RJU C1 C3 O4 110.075 3.00 +RJU C1 C3 H3 109.546 1.50 +RJU C1 C3 H4 109.546 1.50 +RJU O4 C3 H3 109.206 3.00 +RJU O4 C3 H4 109.206 3.00 +RJU H3 C3 H4 108.532 3.00 +RJU C1 C4 O16 110.075 3.00 +RJU C1 C4 H5 109.546 1.50 +RJU C1 C4 H6 109.546 1.50 +RJU O16 C4 H5 109.206 3.00 +RJU O16 C4 H6 109.206 3.00 +RJU H5 C4 H6 108.532 3.00 +RJU C6 C5 C7 109.500 3.00 +RJU C6 C5 C8 109.500 3.00 +RJU C6 C5 N2 107.277 1.50 +RJU C7 C5 C8 109.500 3.00 +RJU C7 C5 N2 107.277 1.50 +RJU C8 C5 N2 107.277 1.50 +RJU C5 C6 O2 110.075 3.00 +RJU C5 C6 H7 109.546 1.50 +RJU C5 C6 H8 109.546 1.50 +RJU O2 C6 H7 109.206 3.00 +RJU O2 C6 H8 109.206 3.00 +RJU H7 C6 H8 108.532 3.00 +RJU C5 C7 O1 110.075 3.00 +RJU C5 C7 H9 109.546 1.50 +RJU C5 C7 H10 109.546 1.50 +RJU O1 C7 H9 109.206 3.00 +RJU O1 C7 H10 109.206 3.00 +RJU H9 C7 H10 108.532 3.00 +RJU C5 C8 O15 110.075 3.00 +RJU C5 C8 H11 109.546 1.50 +RJU C5 C8 H12 109.546 1.50 +RJU O15 C8 H11 109.206 3.00 +RJU O15 C8 H12 109.206 3.00 +RJU H11 C8 H12 108.532 3.00 +RJU C1 N1 H13 109.745 3.00 +RJU C1 N1 H14 109.745 3.00 +RJU H13 N1 H14 107.486 3.00 +RJU C5 N2 H16 109.745 3.00 +RJU C5 N2 H17 109.745 3.00 +RJU H16 N2 H17 107.486 3.00 +RJU O16 MN1 O3 90.011 6.528 +RJU O16 MN1 O4 90.011 6.528 +RJU O16 MN1 O15 90.011 6.528 +RJU O16 MN1 O1 173.034 7.452 +RJU O16 MN1 O2 90.011 6.528 +RJU O3 MN1 O4 90.011 6.528 +RJU O3 MN1 O15 173.034 7.452 +RJU O3 MN1 O1 90.011 6.528 +RJU O3 MN1 O2 90.011 6.528 +RJU O4 MN1 O15 90.011 6.528 +RJU O4 MN1 O1 90.011 6.528 +RJU O4 MN1 O2 173.034 7.452 +RJU O15 MN1 O1 90.011 6.528 +RJU O15 MN1 O2 90.011 6.528 +RJU O1 MN1 O2 90.011 6.528 +RJU O3 MO1 O9 89.154 11.008 +RJU O3 MO1 O12 89.154 11.008 +RJU O3 MO1 O2 89.154 11.008 +RJU O3 MO1 O6 89.154 11.008 +RJU O3 MO1 O5 159.773 8.617 +RJU O9 MO1 O12 89.154 11.008 +RJU O9 MO1 O2 89.154 11.008 +RJU O9 MO1 O6 159.711 8.469 +RJU O9 MO1 O5 89.154 11.008 +RJU O12 MO1 O2 159.711 8.469 +RJU O12 MO1 O6 89.154 11.008 +RJU O12 MO1 O5 89.154 11.008 +RJU O2 MO1 O6 89.154 11.008 +RJU O2 MO1 O5 89.154 11.008 +RJU O6 MO1 O5 89.154 11.008 +RJU O7 MO2 O4 89.154 11.011 +RJU O7 MO2 O13 89.154 11.011 +RJU O7 MO2 O1 159.701 8.453 +RJU O7 MO2 O8 89.154 11.011 +RJU O7 MO2 O10 89.154 11.011 +RJU O4 MO2 O13 159.762 8.603 +RJU O4 MO2 O1 89.154 11.011 +RJU O4 MO2 O8 89.154 11.011 +RJU O4 MO2 O10 89.154 11.011 +RJU O13 MO2 O1 89.154 11.011 +RJU O13 MO2 O8 89.154 11.011 +RJU O13 MO2 O10 89.154 11.011 +RJU O1 MO2 O8 89.154 11.011 +RJU O1 MO2 O10 89.154 11.011 +RJU O8 MO2 O10 159.762 8.603 +RJU O3 MO3 O11 89.142 11.077 +RJU O3 MO3 O1 89.142 11.077 +RJU O3 MO3 O14 159.637 8.64 +RJU O3 MO3 O6 89.142 11.077 +RJU O3 MO3 O8 89.142 11.077 +RJU O11 MO3 O1 159.637 8.64 +RJU O11 MO3 O14 89.142 11.077 +RJU O11 MO3 O6 89.142 11.077 +RJU O11 MO3 O8 89.142 11.077 +RJU O1 MO3 O14 89.142 11.077 +RJU O1 MO3 O6 89.142 11.077 +RJU O1 MO3 O8 89.142 11.077 +RJU O14 MO3 O6 89.142 11.077 +RJU O14 MO3 O8 89.142 11.077 +RJU O6 MO3 O8 159.637 8.64 +RJU O18 MO4 O22 89.153 11.008 +RJU O18 MO4 O16 89.153 11.008 +RJU O18 MO4 O9 159.765 8.584 +RJU O18 MO4 O2 89.153 11.008 +RJU O18 MO4 O17 89.153 11.008 +RJU O22 MO4 O16 89.153 11.008 +RJU O22 MO4 O9 89.153 11.008 +RJU O22 MO4 O2 159.765 8.584 +RJU O22 MO4 O17 89.153 11.008 +RJU O16 MO4 O9 89.153 11.008 +RJU O16 MO4 O2 89.153 11.008 +RJU O16 MO4 O17 159.705 8.439 +RJU O9 MO4 O2 89.153 11.008 +RJU O9 MO4 O17 89.153 11.008 +RJU O2 MO4 O17 89.153 11.008 +RJU O4 MO5 O15 89.154 11.014 +RJU O4 MO5 O19 89.154 11.014 +RJU O4 MO5 O20 89.154 11.014 +RJU O4 MO5 O23 159.741 8.594 +RJU O4 MO5 O10 89.154 11.014 +RJU O15 MO5 O19 159.682 8.451 +RJU O15 MO5 O20 89.154 11.014 +RJU O15 MO5 O23 89.154 11.014 +RJU O15 MO5 O10 89.154 11.014 +RJU O19 MO5 O20 89.154 11.014 +RJU O19 MO5 O23 89.154 11.014 +RJU O19 MO5 O10 89.154 11.014 +RJU O20 MO5 O23 89.154 11.014 +RJU O20 MO5 O10 159.682 8.451 +RJU O23 MO5 O10 89.154 11.014 +RJU O18 MO6 O15 89.152 11.006 +RJU O18 MO6 O24 89.152 11.006 +RJU O18 MO6 O16 89.152 11.006 +RJU O18 MO6 O20 159.734 8.522 +RJU O18 MO6 O21 89.152 11.006 +RJU O15 MO6 O24 89.152 11.006 +RJU O15 MO6 O16 89.152 11.006 +RJU O15 MO6 O20 89.152 11.006 +RJU O15 MO6 O21 159.734 8.522 +RJU O24 MO6 O16 159.8 8.681 +RJU O24 MO6 O20 89.152 11.006 +RJU O24 MO6 O21 89.152 11.006 +RJU O16 MO6 O20 89.152 11.006 +RJU O16 MO6 O21 89.152 11.006 +RJU O20 MO6 O21 89.152 11.006 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RJU sp3_sp3_4 C3 C1 C2 O3 60.000 10.0 3 +RJU sp3_sp3_10 C2 C1 C3 O4 180.000 10.0 3 +RJU sp3_sp3_22 C2 C1 C4 O16 60.000 10.0 3 +RJU sp3_sp3_30 C2 C1 N1 H13 60.000 10.0 3 +RJU sp3_sp3_37 C7 C5 C6 O2 60.000 10.0 3 +RJU sp3_sp3_43 C6 C5 C7 O1 180.000 10.0 3 +RJU sp3_sp3_55 C6 C5 C8 O15 60.000 10.0 3 +RJU sp3_sp3_63 C6 C5 N2 H16 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +RJU chir_1 C1 N1 C2 C3 both +RJU chir_2 C5 N2 C6 C7 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RJU acedrg 290 "dictionary generator" +RJU acedrg_database 12 "data source" +RJU rdkit 2019.09.1 "Chemoinformatics tool" +RJU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RJU servalcat 0.4.62 'optimization tool' diff --git a/r/RKF.cif b/r/RKF.cif new file mode 100644 index 0000000000..c16fd1b536 --- /dev/null +++ b/r/RKF.cif @@ -0,0 +1,737 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RKF RKF . NON-POLYMER 72 52 . + +data_comp_RKF + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RKF RU RU RU RU 0.00 -1.026 -15.940 -0.648 +RKF F2 F2 F F 0 7.131 -20.078 -6.974 +RKF C17 C17 C CR6 0 6.469 -19.220 -6.172 +RKF C18 C18 C CR6 0 7.099 -18.005 -5.861 +RKF F1 F1 F F 0 8.320 -17.783 -6.387 +RKF C14 C14 C CR16 0 6.514 -17.082 -5.067 +RKF C13 C13 C CR66 0 5.224 -17.361 -4.536 +RKF N4 N4 N NRD6 0 4.625 -16.446 -3.738 +RKF C7 C7 C CR66 0 3.420 -16.749 -3.264 +RKF C8 C8 C CR66 0 2.746 -15.781 -2.399 +RKF C9 C9 C CR16 0 3.341 -14.558 -2.065 +RKF C11 C11 C CR16 0 2.670 -13.687 -1.252 +RKF C12 C12 C CR16 0 1.403 -14.049 -0.778 +RKF C10 C10 C CR66 0 1.457 -16.063 -1.870 +RKF N1 N1 N NRD6 0 0.800 -15.194 -1.064 +RKF C16 C16 C CR16 0 5.245 -19.531 -5.693 +RKF C15 C15 C CR66 0 4.586 -18.592 -4.851 +RKF N3 N3 N NRD6 0 3.358 -18.890 -4.363 +RKF C6 C6 C CR66 0 2.779 -17.984 -3.580 +RKF C5 C5 C CR66 0 1.453 -18.274 -3.036 +RKF C1 C1 C CR66 0 0.798 -17.334 -2.194 +RKF C4 C4 C CR16 0 0.791 -19.475 -3.322 +RKF C3 C3 C CR16 0 -0.448 -19.700 -2.788 +RKF C2 C2 C CR16 0 -1.017 -18.716 -1.970 +RKF N2 N2 N NRD6 0 -0.430 -17.566 -1.671 +RKF N12 N12 N NRD6 0 -2.872 -16.732 -0.303 +RKF C36 C36 C CR66 0 -3.638 -16.312 -1.343 +RKF C38 C38 C CR16 0 -3.451 -17.487 0.620 +RKF N5 N5 N NRD6 0 -0.326 -16.747 1.082 +RKF C20 C20 C CR16 0 0.261 -17.874 1.458 +RKF C21 C21 C CR16 0 0.741 -18.063 2.757 +RKF N6 N6 N NRD6 0 0.640 -17.139 3.682 +RKF C19 C19 C CR66 0 -0.452 -15.763 2.009 +RKF C22 C22 C CR66 0 0.039 -15.957 3.336 +RKF C23 C23 C CR16 0 -0.099 -14.914 4.301 +RKF C24 C24 C CR16 0 -0.685 -13.744 3.987 +RKF C25 C25 C CR66 0 -1.192 -13.497 2.675 +RKF N7 N7 N NRD6 0 -1.784 -12.297 2.381 +RKF C27 C27 C CR16 0 -2.233 -12.124 1.160 +RKF C28 C28 C CR16 0 -2.123 -13.111 0.178 +RKF C26 C26 C CR66 0 -1.080 -14.508 1.672 +RKF N8 N8 N NRD6 0 -1.557 -14.286 0.420 +RKF N9 N9 N NRD6 0 -1.771 -15.115 -2.349 +RKF C29 C29 C CR66 0 -3.076 -15.488 -2.386 +RKF C30 C30 C CR16 0 -1.320 -14.358 -3.339 +RKF C31 C31 C CR16 0 -2.141 -13.946 -4.392 +RKF N10 N10 N NRD6 0 -3.407 -14.284 -4.466 +RKF C32 C32 C CR66 0 -3.915 -15.067 -3.463 +RKF C33 C33 C CR16 0 -5.286 -15.465 -3.490 +RKF C34 C34 C CR16 0 -5.809 -16.234 -2.518 +RKF C35 C35 C CR66 0 -5.015 -16.682 -1.419 +RKF N11 N11 N NRD6 0 -5.573 -17.464 -0.442 +RKF C37 C37 C CR16 0 -4.799 -17.848 0.546 +RKF H1 H1 H H 0 6.949 -16.272 -4.868 +RKF H2 H2 H H 0 4.194 -14.331 -2.394 +RKF H3 H3 H H 0 3.049 -12.859 -1.015 +RKF H4 H4 H H 0 0.951 -13.442 -0.219 +RKF H5 H5 H H 0 4.836 -20.349 -5.910 +RKF H6 H6 H H 0 1.189 -20.126 -3.875 +RKF H7 H7 H H 0 -0.912 -20.499 -2.966 +RKF H8 H8 H H 0 -1.869 -18.882 -1.608 +RKF H9 H9 H H 0 -2.932 -17.791 1.357 +RKF H10 H10 H H 0 0.359 -18.576 0.824 +RKF H11 H11 H H 0 1.155 -18.890 2.979 +RKF H12 H12 H H 0 0.227 -15.048 5.176 +RKF H13 H13 H H 0 -0.762 -13.073 4.645 +RKF H14 H14 H H 0 -2.646 -11.297 0.938 +RKF H15 H15 H H 0 -2.464 -12.937 -0.692 +RKF H16 H16 H H 0 -0.409 -14.086 -3.332 +RKF H17 H17 H H 0 -1.771 -13.403 -5.080 +RKF H18 H18 H H 0 -5.834 -15.184 -4.204 +RKF H19 H19 H H 0 -6.718 -16.481 -2.562 +RKF H20 H20 H H 0 -5.169 -18.391 1.233 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RKF F2 F(C[6a]C[6a]2) +RKF C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(F){1|C<3>,1|H<1>,1|N<2>} +RKF C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]F)(F){1|C<3>,1|H<1>,1|N<2>} +RKF F1 F(C[6a]C[6a]2) +RKF C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]F)(H){1|F<1>,1|N<2>,2|C<3>} +RKF C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>} +RKF N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKF C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKF C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKF C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKF C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKF C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKF C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKF N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKF C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]F)(H){1|F<1>,1|N<2>,2|C<3>} +RKF C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>} +RKF N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKF C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKF C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKF C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKF C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKF C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKF C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKF N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKF N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKF C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKF C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKF C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKF C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKF C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKF C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKF C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKF C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKF N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKF C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKF N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKF N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKF C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKF C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKF C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKF C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKF C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKF C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKF N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKF C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKF H1 H(C[6a]C[6a,6a]C[6a]) +RKF H2 H(C[6a]C[6a,6a]C[6a]) +RKF H3 H(C[6a]C[6a]2) +RKF H4 H(C[6a]C[6a]N[6a]) +RKF H5 H(C[6a]C[6a,6a]C[6a]) +RKF H6 H(C[6a]C[6a,6a]C[6a]) +RKF H7 H(C[6a]C[6a]2) +RKF H8 H(C[6a]C[6a]N[6a]) +RKF H9 H(C[6a]C[6a]N[6a]) +RKF H10 H(C[6a]C[6a]N[6a]) +RKF H11 H(C[6a]C[6a]N[6a]) +RKF H12 H(C[6a]C[6a,6a]C[6a]) +RKF H13 H(C[6a]C[6a,6a]C[6a]) +RKF H14 H(C[6a]C[6a]N[6a]) +RKF H15 H(C[6a]C[6a]N[6a]) +RKF H16 H(C[6a]C[6a]N[6a]) +RKF H17 H(C[6a]C[6a]N[6a]) +RKF H18 H(C[6a]C[6a,6a]C[6a]) +RKF H19 H(C[6a]C[6a,6a]C[6a]) +RKF H20 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RKF N9 RU SING n 2.07 0.06 2.07 0.06 +RKF N2 RU SING n 2.07 0.06 2.07 0.06 +RKF N1 RU SING n 2.07 0.06 2.07 0.06 +RKF RU N12 SING n 2.07 0.06 2.07 0.06 +RKF RU N8 SING n 2.07 0.06 2.07 0.06 +RKF RU N5 SING n 2.07 0.06 2.07 0.06 +RKF F2 C17 SINGLE n 1.348 0.0100 1.348 0.0100 +RKF C18 F1 SINGLE n 1.348 0.0100 1.348 0.0100 +RKF C17 C18 DOUBLE y 1.403 0.0100 1.403 0.0100 +RKF C17 C16 SINGLE y 1.351 0.0100 1.351 0.0100 +RKF C18 C14 SINGLE y 1.351 0.0100 1.351 0.0100 +RKF C16 C15 DOUBLE y 1.423 0.0100 1.423 0.0100 +RKF C14 C13 DOUBLE y 1.423 0.0100 1.423 0.0100 +RKF C13 C15 SINGLE y 1.424 0.0100 1.424 0.0100 +RKF C15 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +RKF C13 N4 SINGLE y 1.355 0.0100 1.355 0.0100 +RKF C31 N10 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKF N10 C32 SINGLE y 1.370 0.0100 1.370 0.0100 +RKF N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKF C30 C31 SINGLE y 1.397 0.0157 1.397 0.0157 +RKF N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKF C32 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +RKF C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKF C7 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +RKF C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +RKF C29 C32 DOUBLE y 1.433 0.0200 1.433 0.0200 +RKF C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RKF N9 C30 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKF C5 C4 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKF C4 C3 SINGLE y 1.369 0.0100 1.369 0.0100 +RKF C5 C1 SINGLE y 1.416 0.0200 1.416 0.0200 +RKF C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +RKF C3 C2 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKF C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKF C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RKF N9 C29 SINGLE y 1.357 0.0106 1.357 0.0106 +RKF C36 C29 SINGLE y 1.446 0.0200 1.446 0.0200 +RKF C9 C11 SINGLE y 1.369 0.0100 1.369 0.0100 +RKF C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +RKF C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKF C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKF C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +RKF C36 C35 SINGLE y 1.433 0.0200 1.433 0.0200 +RKF C35 N11 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKF N12 C36 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKF C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKF C12 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +RKF N11 C37 SINGLE y 1.312 0.0100 1.312 0.0100 +RKF N12 C38 SINGLE y 1.326 0.0100 1.326 0.0100 +RKF C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKF C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +RKF C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +RKF C38 C37 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKF N7 C27 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKF N5 C20 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKF N5 C19 SINGLE y 1.357 0.0106 1.357 0.0106 +RKF C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +RKF C19 C26 DOUBLE y 1.446 0.0200 1.446 0.0200 +RKF C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +RKF C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +RKF C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +RKF C24 C25 DOUBLE y 1.427 0.0100 1.427 0.0100 +RKF C21 N6 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKF N6 C22 SINGLE y 1.370 0.0100 1.370 0.0100 +RKF C22 C23 DOUBLE y 1.427 0.0100 1.427 0.0100 +RKF C23 C24 SINGLE y 1.343 0.0100 1.343 0.0100 +RKF C14 H1 SINGLE n 1.085 0.0150 0.940 0.0125 +RKF C9 H2 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C11 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RKF C12 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +RKF C16 H5 SINGLE n 1.085 0.0150 0.940 0.0125 +RKF C4 H6 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C3 H7 SINGLE n 1.085 0.0150 0.941 0.0183 +RKF C2 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +RKF C38 H9 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C20 H10 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C21 H11 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C23 H12 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C24 H13 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C27 H14 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C28 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C30 H16 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C31 H17 SINGLE n 1.085 0.0150 0.951 0.0200 +RKF C33 H18 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C34 H19 SINGLE n 1.085 0.0150 0.943 0.0165 +RKF C37 H20 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RKF F2 C17 C18 117.591 1.50 +RKF F2 C17 C16 120.626 1.50 +RKF C18 C17 C16 121.784 1.50 +RKF F1 C18 C17 117.591 1.50 +RKF F1 C18 C14 120.626 1.50 +RKF C17 C18 C14 121.784 1.50 +RKF C18 C14 C13 118.581 1.50 +RKF C18 C14 H1 120.793 1.50 +RKF C13 C14 H1 120.622 1.50 +RKF C14 C13 C15 119.639 1.50 +RKF C14 C13 N4 118.967 1.50 +RKF C15 C13 N4 121.394 1.50 +RKF C13 N4 C7 116.796 1.50 +RKF N4 C7 C6 121.811 1.50 +RKF N4 C7 C8 118.567 1.50 +RKF C6 C7 C8 119.623 1.50 +RKF C7 C8 C9 121.337 1.50 +RKF C7 C8 C10 120.424 1.50 +RKF C9 C8 C10 118.239 1.50 +RKF C8 C9 C11 119.240 1.50 +RKF C8 C9 H2 120.369 1.50 +RKF C11 C9 H2 120.391 1.50 +RKF C9 C11 C12 118.678 1.50 +RKF C9 C11 H3 120.850 1.50 +RKF C12 C11 H3 120.472 1.50 +RKF C11 C12 N1 124.071 1.50 +RKF C11 C12 H4 118.169 1.50 +RKF N1 C12 H4 117.760 1.50 +RKF C8 C10 C1 119.954 1.50 +RKF C8 C10 N1 122.586 1.50 +RKF C1 C10 N1 117.460 1.50 +RKF C10 N1 C12 117.185 1.50 +RKF C17 C16 C15 118.581 1.50 +RKF C17 C16 H5 120.793 1.50 +RKF C15 C16 H5 120.622 1.50 +RKF C16 C15 C13 119.639 1.50 +RKF C16 C15 N3 118.967 1.50 +RKF C13 C15 N3 121.394 1.50 +RKF C15 N3 C6 116.796 1.50 +RKF N3 C6 C7 121.811 1.50 +RKF N3 C6 C5 118.567 1.50 +RKF C7 C6 C5 119.623 1.50 +RKF C6 C5 C4 121.337 1.50 +RKF C6 C5 C1 120.424 1.50 +RKF C4 C5 C1 118.239 1.50 +RKF C5 C1 C10 119.954 1.50 +RKF C5 C1 N2 122.586 1.50 +RKF C10 C1 N2 117.460 1.50 +RKF C5 C4 C3 119.240 1.50 +RKF C5 C4 H6 120.369 1.50 +RKF C3 C4 H6 120.391 1.50 +RKF C4 C3 C2 118.678 1.50 +RKF C4 C3 H7 120.850 1.50 +RKF C2 C3 H7 120.472 1.50 +RKF C3 C2 N2 124.071 1.50 +RKF C3 C2 H8 118.169 1.50 +RKF N2 C2 H8 117.760 1.50 +RKF C1 N2 C2 117.185 1.50 +RKF C36 N12 C38 117.711 1.50 +RKF C29 C36 C35 119.877 1.50 +RKF C29 C36 N12 119.908 1.50 +RKF C35 C36 N12 120.215 1.50 +RKF N12 C38 C37 122.153 1.50 +RKF N12 C38 H9 118.851 3.00 +RKF C37 C38 H9 118.996 2.52 +RKF C20 N5 C19 117.711 1.50 +RKF N5 C20 C21 122.153 1.50 +RKF N5 C20 H10 118.851 3.00 +RKF C21 C20 H10 118.996 2.52 +RKF C20 C21 N6 122.209 1.50 +RKF C20 C21 H11 119.032 2.52 +RKF N6 C21 H11 118.759 1.50 +RKF C21 N6 C22 117.496 1.50 +RKF N5 C19 C26 119.908 1.50 +RKF N5 C19 C22 120.215 1.50 +RKF C26 C19 C22 119.877 1.50 +RKF C19 C22 N6 120.215 1.50 +RKF C19 C22 C23 119.625 1.50 +RKF N6 C22 C23 120.160 1.50 +RKF C22 C23 C24 120.498 1.50 +RKF C22 C23 H12 119.696 1.50 +RKF C24 C23 H12 119.806 1.50 +RKF C25 C24 C23 120.498 1.50 +RKF C25 C24 H13 119.696 1.50 +RKF C23 C24 H13 119.806 1.50 +RKF C26 C25 N7 120.215 1.50 +RKF C26 C25 C24 119.625 1.50 +RKF N7 C25 C24 120.160 1.50 +RKF C27 N7 C25 117.496 1.50 +RKF C28 C27 N7 122.209 1.50 +RKF C28 C27 H14 119.032 2.52 +RKF N7 C27 H14 118.759 1.50 +RKF N8 C28 C27 122.153 1.50 +RKF N8 C28 H15 118.851 3.00 +RKF C27 C28 H15 118.996 2.52 +RKF N8 C26 C19 119.908 1.50 +RKF N8 C26 C25 120.215 1.50 +RKF C19 C26 C25 119.877 1.50 +RKF C28 N8 C26 117.711 1.50 +RKF C30 N9 C29 117.711 1.50 +RKF C32 C29 N9 120.215 1.50 +RKF C32 C29 C36 119.877 1.50 +RKF N9 C29 C36 119.908 1.50 +RKF C31 C30 N9 122.153 1.50 +RKF C31 C30 H16 118.996 2.52 +RKF N9 C30 H16 118.851 3.00 +RKF N10 C31 C30 122.209 1.50 +RKF N10 C31 H17 118.759 1.50 +RKF C30 C31 H17 119.032 2.52 +RKF C31 N10 C32 117.496 1.50 +RKF N10 C32 C33 120.160 1.50 +RKF N10 C32 C29 120.215 1.50 +RKF C33 C32 C29 119.625 1.50 +RKF C32 C33 C34 120.498 1.50 +RKF C32 C33 H18 119.696 1.50 +RKF C34 C33 H18 119.806 1.50 +RKF C33 C34 C35 120.498 1.50 +RKF C33 C34 H19 119.806 1.50 +RKF C35 C34 H19 119.696 1.50 +RKF C34 C35 C36 119.625 1.50 +RKF C34 C35 N11 120.160 1.50 +RKF C36 C35 N11 120.215 1.50 +RKF C35 N11 C37 117.496 1.50 +RKF N11 C37 C38 122.209 1.50 +RKF N11 C37 H20 118.759 1.50 +RKF C38 C37 H20 119.032 2.52 +RKF N2 RU N12 90.003 2.689 +RKF N2 RU N9 90.003 2.689 +RKF N2 RU N1 90.003 2.689 +RKF N2 RU N5 90.003 2.689 +RKF N2 RU N8 180.0 3.121 +RKF N12 RU N9 90.003 2.689 +RKF N12 RU N1 180.0 3.121 +RKF N12 RU N5 90.003 2.689 +RKF N12 RU N8 90.003 2.689 +RKF N9 RU N1 90.003 2.689 +RKF N9 RU N5 180.0 3.121 +RKF N9 RU N8 90.003 2.689 +RKF N1 RU N5 90.003 2.689 +RKF N1 RU N8 90.003 2.689 +RKF N5 RU N8 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RKF const_sp2_sp2_9 C9 C11 C12 N1 0.000 0.0 1 +RKF const_12 H3 C11 C12 H4 0.000 0.0 1 +RKF const_13 C11 C12 N1 C10 0.000 0.0 1 +RKF const_15 C8 C10 N1 C12 0.000 0.0 1 +RKF const_29 C5 C1 C10 C8 0.000 0.0 1 +RKF const_32 N2 C1 C10 N1 0.000 0.0 1 +RKF const_53 C13 C15 C16 C17 0.000 0.0 1 +RKF const_56 N3 C15 C16 H5 0.000 0.0 1 +RKF const_57 C13 C15 N3 C6 0.000 0.0 1 +RKF const_59 C7 C6 N3 C15 0.000 0.0 1 +RKF const_21 C1 C5 C6 C7 0.000 0.0 1 +RKF const_24 C4 C5 C6 N3 0.000 0.0 1 +RKF const_25 C10 C1 C5 C6 0.000 0.0 1 +RKF const_28 N2 C1 C5 C4 0.000 0.0 1 +RKF const_97 C3 C4 C5 C1 0.000 0.0 1 +RKF const_100 H6 C4 C5 C6 0.000 0.0 1 +RKF const_111 C5 C1 N2 C2 0.000 0.0 1 +RKF const_167 C15 C16 C17 C18 0.000 0.0 1 +RKF const_170 H5 C16 C17 F2 0.000 0.0 1 +RKF const_37 C16 C17 C18 C14 0.000 0.0 1 +RKF const_40 F2 C17 C18 F1 0.000 0.0 1 +RKF const_101 C2 C3 C4 C5 0.000 0.0 1 +RKF const_104 H7 C3 C4 H6 0.000 0.0 1 +RKF const_105 N2 C2 C3 C4 0.000 0.0 1 +RKF const_108 H8 C2 C3 H7 0.000 0.0 1 +RKF const_109 C3 C2 N2 C1 0.000 0.0 1 +RKF const_153 C35 C36 N12 C38 0.000 0.0 1 +RKF const_179 C37 C38 N12 C36 0.000 0.0 1 +RKF const_137 C32 C29 C36 C35 0.000 0.0 1 +RKF const_140 N9 C29 C36 N12 0.000 0.0 1 +RKF const_155 C34 C35 C36 C29 0.000 0.0 1 +RKF const_158 N11 C35 C36 N12 0.000 0.0 1 +RKF const_163 N11 C37 C38 N12 0.000 0.0 1 +RKF const_166 H20 C37 C38 H9 0.000 0.0 1 +RKF const_63 C21 C20 N5 C19 0.000 0.0 1 +RKF const_181 C22 C19 N5 C20 0.000 0.0 1 +RKF const_65 N5 C20 C21 N6 0.000 0.0 1 +RKF const_68 H10 C20 C21 H11 0.000 0.0 1 +RKF const_69 C20 C21 N6 C22 0.000 0.0 1 +RKF const_41 C13 C14 C18 C17 0.000 0.0 1 +RKF const_44 H1 C14 C18 F1 0.000 0.0 1 +RKF const_71 C19 C22 N6 C21 0.000 0.0 1 +RKF const_73 N5 C19 C22 N6 0.000 0.0 1 +RKF const_76 C26 C19 C22 C23 0.000 0.0 1 +RKF const_77 C22 C19 C26 C25 0.000 0.0 1 +RKF const_80 N5 C19 C26 N8 0.000 0.0 1 +RKF const_93 C19 C22 C23 C24 0.000 0.0 1 +RKF const_96 N6 C22 C23 H12 0.000 0.0 1 +RKF const_89 C22 C23 C24 C25 0.000 0.0 1 +RKF const_92 H12 C23 C24 H13 0.000 0.0 1 +RKF const_85 C23 C24 C25 C26 0.000 0.0 1 +RKF const_88 H13 C24 C25 N7 0.000 0.0 1 +RKF const_183 C26 C25 N7 C27 0.000 0.0 1 +RKF const_81 N7 C25 C26 N8 0.000 0.0 1 +RKF const_84 C24 C25 C26 C19 0.000 0.0 1 +RKF const_121 C28 C27 N7 C25 0.000 0.0 1 +RKF const_117 N7 C27 C28 N8 0.000 0.0 1 +RKF const_120 H14 C27 C28 H15 0.000 0.0 1 +RKF const_115 C27 C28 N8 C26 0.000 0.0 1 +RKF const_113 C25 C26 N8 C28 0.000 0.0 1 +RKF const_177 C32 C29 N9 C30 0.000 0.0 1 +RKF const_123 C31 C30 N9 C29 0.000 0.0 1 +RKF const_133 N9 C29 C32 N10 0.000 0.0 1 +RKF const_136 C36 C29 C32 C33 0.000 0.0 1 +RKF const_125 N9 C30 C31 N10 0.000 0.0 1 +RKF const_128 H16 C30 C31 H17 0.000 0.0 1 +RKF const_129 C30 C31 N10 C32 0.000 0.0 1 +RKF const_131 C29 C32 N10 C31 0.000 0.0 1 +RKF const_141 C29 C32 C33 C34 0.000 0.0 1 +RKF const_144 N10 C32 C33 H18 0.000 0.0 1 +RKF const_145 C32 C33 C34 C35 0.000 0.0 1 +RKF const_148 H18 C33 C34 H19 0.000 0.0 1 +RKF const_149 C33 C34 C35 C36 0.000 0.0 1 +RKF const_152 H19 C34 C35 N11 0.000 0.0 1 +RKF const_159 C36 C35 N11 C37 0.000 0.0 1 +RKF const_45 C15 C13 C14 C18 0.000 0.0 1 +RKF const_48 N4 C13 C14 H1 0.000 0.0 1 +RKF const_161 C38 C37 N11 C35 0.000 0.0 1 +RKF const_49 C14 C13 C15 C16 0.000 0.0 1 +RKF const_52 N4 C13 C15 N3 0.000 0.0 1 +RKF const_171 C15 C13 N4 C7 0.000 0.0 1 +RKF const_61 C6 C7 N4 C13 0.000 0.0 1 +RKF const_17 N3 C6 C7 N4 0.000 0.0 1 +RKF const_20 C5 C6 C7 C8 0.000 0.0 1 +RKF const_173 C6 C7 C8 C10 0.000 0.0 1 +RKF const_176 N4 C7 C8 C9 0.000 0.0 1 +RKF const_33 C1 C10 C8 C7 0.000 0.0 1 +RKF const_36 N1 C10 C8 C9 0.000 0.0 1 +RKF const_sp2_sp2_1 C10 C8 C9 C11 0.000 0.0 1 +RKF const_sp2_sp2_4 C7 C8 C9 H2 0.000 0.0 1 +RKF const_sp2_sp2_5 C12 C11 C9 C8 0.000 0.0 1 +RKF const_sp2_sp2_8 H3 C11 C9 H2 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RKF plan-1 C1 0.020 +RKF plan-1 C10 0.020 +RKF plan-1 C11 0.020 +RKF plan-1 C12 0.020 +RKF plan-1 C7 0.020 +RKF plan-1 C8 0.020 +RKF plan-1 C9 0.020 +RKF plan-1 H2 0.020 +RKF plan-1 H3 0.020 +RKF plan-1 H4 0.020 +RKF plan-1 N1 0.020 +RKF plan-2 C1 0.020 +RKF plan-2 C10 0.020 +RKF plan-2 C4 0.020 +RKF plan-2 C5 0.020 +RKF plan-2 C6 0.020 +RKF plan-2 C7 0.020 +RKF plan-2 C8 0.020 +RKF plan-2 C9 0.020 +RKF plan-2 N1 0.020 +RKF plan-2 N2 0.020 +RKF plan-2 N3 0.020 +RKF plan-2 N4 0.020 +RKF plan-3 C13 0.020 +RKF plan-3 C14 0.020 +RKF plan-3 C15 0.020 +RKF plan-3 C16 0.020 +RKF plan-3 C17 0.020 +RKF plan-3 C18 0.020 +RKF plan-3 F1 0.020 +RKF plan-3 F2 0.020 +RKF plan-3 H1 0.020 +RKF plan-3 H5 0.020 +RKF plan-3 N3 0.020 +RKF plan-3 N4 0.020 +RKF plan-4 C13 0.020 +RKF plan-4 C14 0.020 +RKF plan-4 C15 0.020 +RKF plan-4 C16 0.020 +RKF plan-4 C5 0.020 +RKF plan-4 C6 0.020 +RKF plan-4 C7 0.020 +RKF plan-4 C8 0.020 +RKF plan-4 N3 0.020 +RKF plan-4 N4 0.020 +RKF plan-5 C1 0.020 +RKF plan-5 C10 0.020 +RKF plan-5 C2 0.020 +RKF plan-5 C3 0.020 +RKF plan-5 C4 0.020 +RKF plan-5 C5 0.020 +RKF plan-5 C6 0.020 +RKF plan-5 H6 0.020 +RKF plan-5 H7 0.020 +RKF plan-5 H8 0.020 +RKF plan-5 N2 0.020 +RKF plan-6 C29 0.020 +RKF plan-6 C34 0.020 +RKF plan-6 C35 0.020 +RKF plan-6 C36 0.020 +RKF plan-6 C37 0.020 +RKF plan-6 C38 0.020 +RKF plan-6 H20 0.020 +RKF plan-6 H9 0.020 +RKF plan-6 N11 0.020 +RKF plan-6 N12 0.020 +RKF plan-7 C29 0.020 +RKF plan-7 C32 0.020 +RKF plan-7 C33 0.020 +RKF plan-7 C34 0.020 +RKF plan-7 C35 0.020 +RKF plan-7 C36 0.020 +RKF plan-7 H18 0.020 +RKF plan-7 H19 0.020 +RKF plan-7 N10 0.020 +RKF plan-7 N11 0.020 +RKF plan-7 N12 0.020 +RKF plan-7 N9 0.020 +RKF plan-8 C19 0.020 +RKF plan-8 C20 0.020 +RKF plan-8 C21 0.020 +RKF plan-8 C22 0.020 +RKF plan-8 C23 0.020 +RKF plan-8 C26 0.020 +RKF plan-8 H10 0.020 +RKF plan-8 H11 0.020 +RKF plan-8 N5 0.020 +RKF plan-8 N6 0.020 +RKF plan-9 C19 0.020 +RKF plan-9 C22 0.020 +RKF plan-9 C23 0.020 +RKF plan-9 C24 0.020 +RKF plan-9 C25 0.020 +RKF plan-9 C26 0.020 +RKF plan-9 H12 0.020 +RKF plan-9 H13 0.020 +RKF plan-9 N5 0.020 +RKF plan-9 N6 0.020 +RKF plan-9 N7 0.020 +RKF plan-9 N8 0.020 +RKF plan-10 C19 0.020 +RKF plan-10 C24 0.020 +RKF plan-10 C25 0.020 +RKF plan-10 C26 0.020 +RKF plan-10 C27 0.020 +RKF plan-10 C28 0.020 +RKF plan-10 H14 0.020 +RKF plan-10 H15 0.020 +RKF plan-10 N7 0.020 +RKF plan-10 N8 0.020 +RKF plan-11 C29 0.020 +RKF plan-11 C30 0.020 +RKF plan-11 C31 0.020 +RKF plan-11 C32 0.020 +RKF plan-11 C33 0.020 +RKF plan-11 C36 0.020 +RKF plan-11 H16 0.020 +RKF plan-11 H17 0.020 +RKF plan-11 N10 0.020 +RKF plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RKF ring-1 C8 YES +RKF ring-1 C9 YES +RKF ring-1 C11 YES +RKF ring-1 C12 YES +RKF ring-1 C10 YES +RKF ring-1 N1 YES +RKF ring-2 C7 YES +RKF ring-2 C8 YES +RKF ring-2 C10 YES +RKF ring-2 C6 YES +RKF ring-2 C5 YES +RKF ring-2 C1 YES +RKF ring-3 C17 YES +RKF ring-3 C18 YES +RKF ring-3 C14 YES +RKF ring-3 C13 YES +RKF ring-3 C16 YES +RKF ring-3 C15 YES +RKF ring-4 C13 YES +RKF ring-4 N4 YES +RKF ring-4 C7 YES +RKF ring-4 C15 YES +RKF ring-4 N3 YES +RKF ring-4 C6 YES +RKF ring-5 C5 YES +RKF ring-5 C1 YES +RKF ring-5 C4 YES +RKF ring-5 C3 YES +RKF ring-5 C2 YES +RKF ring-5 N2 YES +RKF ring-6 N12 YES +RKF ring-6 C36 YES +RKF ring-6 C38 YES +RKF ring-6 C35 YES +RKF ring-6 N11 YES +RKF ring-6 C37 YES +RKF ring-7 C36 YES +RKF ring-7 C29 YES +RKF ring-7 C32 YES +RKF ring-7 C33 YES +RKF ring-7 C34 YES +RKF ring-7 C35 YES +RKF ring-8 N5 YES +RKF ring-8 C20 YES +RKF ring-8 C21 YES +RKF ring-8 N6 YES +RKF ring-8 C19 YES +RKF ring-8 C22 YES +RKF ring-9 C19 YES +RKF ring-9 C22 YES +RKF ring-9 C23 YES +RKF ring-9 C24 YES +RKF ring-9 C25 YES +RKF ring-9 C26 YES +RKF ring-10 C25 YES +RKF ring-10 N7 YES +RKF ring-10 C27 YES +RKF ring-10 C28 YES +RKF ring-10 C26 YES +RKF ring-10 N8 YES +RKF ring-11 N9 YES +RKF ring-11 C29 YES +RKF ring-11 C30 YES +RKF ring-11 C31 YES +RKF ring-11 N10 YES +RKF ring-11 C32 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RKF acedrg 290 "dictionary generator" +RKF acedrg_database 12 "data source" +RKF rdkit 2019.09.1 "Chemoinformatics tool" +RKF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RKF servalcat 0.4.62 'optimization tool' diff --git a/r/RKL.cif b/r/RKL.cif new file mode 100644 index 0000000000..3b75293318 --- /dev/null +++ b/r/RKL.cif @@ -0,0 +1,737 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RKL RKL "Ru(tap)2(dppz) complex" NON-POLYMER 72 50 . + +data_comp_RKL + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RKL RU RU RU RU 0.00 21.513 -6.392 -2.169 +RKL C1 C1 C CR66 0 19.228 -4.989 -3.239 +RKL N1 N1 N NRD6 0 20.179 -7.188 -3.637 +RKL C2 C2 C CR16 0 20.205 -3.587 -1.711 +RKL N2 N2 N NRD6 0 20.200 -4.766 -2.318 +RKL C3 C3 C CR16 0 19.275 -2.569 -1.955 +RKL N3 N3 N NRD6 0 16.269 -3.361 -4.775 +RKL C4 C4 C CR16 0 18.281 -2.789 -2.869 +RKL N4 N4 N NRD6 0 16.218 -5.860 -6.087 +RKL C5 C5 C CR66 0 18.227 -4.015 -3.542 +RKL N5 N5 N NRD6 0 22.494 -5.581 -0.450 +RKL C6 C6 C CR66 0 17.182 -4.299 -4.527 +RKL N6 N6 N NRD6 0 23.381 -4.870 2.122 +RKL C7 C7 C CR66 0 17.153 -5.563 -5.187 +RKL N7 N7 N NRD6 0 19.415 -8.744 1.629 +RKL C8 C8 C CR66 0 18.176 -6.564 -4.884 +RKL N8 N8 N NRD6 0 20.445 -7.551 -0.701 +RKL C9 C9 C CR16 0 18.183 -7.812 -5.519 +RKL N9 N9 N NRD6 0 22.866 -7.974 -2.479 +RKL C10 C10 C CR66 0 19.203 -6.291 -3.927 +RKL N10 N10 N NRD6 0 24.856 -9.741 -3.375 +RKL C11 C11 C CR16 0 19.160 -8.716 -5.205 +RKL N11 N11 N NRD6 0 24.924 -4.482 -5.203 +RKL C12 C12 C CR16 0 20.134 -8.357 -4.263 +RKL N12 N12 N NRD6 0 22.884 -5.283 -3.440 +RKL C13 C13 C CR66 0 15.286 -4.916 -6.349 +RKL C14 C14 C CR16 0 14.260 -5.175 -7.299 +RKL C15 C15 C CR66 0 15.314 -3.651 -5.687 +RKL C16 C16 C CR16 0 14.314 -2.688 -5.997 +RKL C17 C17 C CR16 0 13.349 -2.976 -6.914 +RKL C18 C18 C CR16 0 13.321 -4.226 -7.567 +RKL C19 C19 C CR66 0 21.952 -6.176 0.649 +RKL C20 C20 C CR16 0 23.432 -4.666 -0.244 +RKL C21 C21 C CR16 0 23.869 -4.316 1.038 +RKL C22 C22 C CR66 0 22.406 -5.818 1.963 +RKL C23 C23 C CR16 0 21.840 -6.452 3.112 +RKL C24 C24 C CR16 0 20.885 -7.391 2.993 +RKL C25 C25 C CR66 0 20.391 -7.788 1.713 +RKL C26 C26 C CR66 0 20.919 -7.184 0.521 +RKL C27 C27 C CR16 0 18.996 -9.077 0.432 +RKL C28 C28 C CR16 0 19.506 -8.489 -0.729 +RKL C29 C29 C CR66 0 23.819 -7.543 -3.351 +RKL C30 C30 C CR16 0 22.922 -9.242 -2.092 +RKL C31 C31 C CR16 0 23.913 -10.118 -2.545 +RKL C32 C32 C CR66 0 24.841 -8.441 -3.805 +RKL C33 C33 C CR16 0 25.846 -7.981 -4.711 +RKL C34 C34 C CR16 0 25.865 -6.710 -5.148 +RKL C35 C35 C CR66 0 24.876 -5.768 -4.734 +RKL C36 C36 C CR66 0 23.837 -6.172 -3.827 +RKL C37 C37 C CR16 0 23.996 -3.653 -4.790 +RKL C38 C38 C CR16 0 22.982 -4.045 -3.912 +RKL H2 H2 H H 0 20.884 -3.421 -1.083 +RKL H3 H3 H H 0 19.328 -1.753 -1.489 +RKL H4 H4 H H 0 17.644 -2.116 -3.041 +RKL H9 H9 H H 0 17.523 -8.035 -6.153 +RKL H11 H11 H H 0 19.187 -9.559 -5.621 +RKL H12 H12 H H 0 20.798 -8.988 -4.058 +RKL H14 H14 H H 0 14.233 -6.008 -7.743 +RKL H16 H16 H H 0 14.324 -1.849 -5.565 +RKL H17 H17 H H 0 12.690 -2.331 -7.113 +RKL H18 H18 H H 0 12.644 -4.407 -8.200 +RKL H20 H20 H H 0 23.821 -4.233 -0.996 +RKL H21 H21 H H 0 24.548 -3.656 1.128 +RKL H23 H23 H H 0 22.148 -6.212 3.970 +RKL H24 H24 H H 0 20.530 -7.791 3.769 +RKL H27 H27 H H 0 18.318 -9.739 0.353 +RKL H28 H28 H H 0 19.158 -8.770 -1.564 +RKL H30 H30 H H 0 22.261 -9.567 -1.491 +RKL H31 H31 H H 0 23.910 -11.016 -2.235 +RKL H33 H33 H H 0 26.515 -8.579 -5.000 +RKL H34 H34 H H 0 26.541 -6.436 -5.747 +RKL H37 H37 H H 0 24.011 -2.756 -5.106 +RKL H38 H38 H H 0 22.338 -3.400 -3.656 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RKL C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKL N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKL C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKL N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKL C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKL N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKL C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKL N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKL C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKL N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKL C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKL N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKL C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKL N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKL C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKL N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKL C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKL N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKL C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKL N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKL C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKL N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKL C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKL N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKL C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKL C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RKL C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKL C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RKL C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RKL C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RKL C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKL C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKL C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKL C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKL C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKL C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKL C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKL C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKL C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKL C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKL C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKL C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKL C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKL H2 H(C[6a]C[6a]N[6a]) +RKL H3 H(C[6a]C[6a]2) +RKL H4 H(C[6a]C[6a,6a]C[6a]) +RKL H9 H(C[6a]C[6a,6a]C[6a]) +RKL H11 H(C[6a]C[6a]2) +RKL H12 H(C[6a]C[6a]N[6a]) +RKL H14 H(C[6a]C[6a,6a]C[6a]) +RKL H16 H(C[6a]C[6a,6a]C[6a]) +RKL H17 H(C[6a]C[6a]2) +RKL H18 H(C[6a]C[6a]2) +RKL H20 H(C[6a]C[6a]N[6a]) +RKL H21 H(C[6a]C[6a]N[6a]) +RKL H23 H(C[6a]C[6a,6a]C[6a]) +RKL H24 H(C[6a]C[6a,6a]C[6a]) +RKL H27 H(C[6a]C[6a]N[6a]) +RKL H28 H(C[6a]C[6a]N[6a]) +RKL H30 H(C[6a]C[6a]N[6a]) +RKL H31 H(C[6a]C[6a]N[6a]) +RKL H33 H(C[6a]C[6a,6a]C[6a]) +RKL H34 H(C[6a]C[6a,6a]C[6a]) +RKL H37 H(C[6a]C[6a]N[6a]) +RKL H38 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RKL RU N1 SING n 2.07 0.06 2.07 0.06 +RKL RU N2 SING n 2.07 0.06 2.07 0.06 +RKL RU N5 SING n 2.07 0.06 2.07 0.06 +RKL RU N8 SING n 2.07 0.06 2.07 0.06 +RKL RU N9 SING n 2.07 0.06 2.07 0.06 +RKL RU N12 SING n 2.07 0.06 2.07 0.06 +RKL C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKL C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +RKL C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +RKL N1 C10 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKL N1 C12 SINGLE y 1.325 0.0104 1.325 0.0104 +RKL C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +RKL C2 C3 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKL C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 +RKL N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKL N3 C15 SINGLE y 1.353 0.0100 1.353 0.0100 +RKL C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKL N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKL N4 C13 SINGLE y 1.353 0.0100 1.353 0.0100 +RKL C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +RKL N5 C19 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKL N5 C20 SINGLE y 1.326 0.0100 1.326 0.0100 +RKL C6 C7 SINGLE y 1.425 0.0100 1.425 0.0100 +RKL N6 C21 SINGLE y 1.312 0.0100 1.312 0.0100 +RKL N6 C22 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKL C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RKL N7 C25 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKL N7 C27 SINGLE y 1.312 0.0100 1.312 0.0100 +RKL C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKL C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RKL N8 C26 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKL N8 C28 SINGLE y 1.326 0.0100 1.326 0.0100 +RKL C9 C11 SINGLE y 1.369 0.0100 1.369 0.0100 +RKL N9 C29 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKL N9 C30 SINGLE y 1.326 0.0100 1.326 0.0100 +RKL N10 C31 SINGLE y 1.312 0.0100 1.312 0.0100 +RKL N10 C32 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKL C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKL N11 C35 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKL N11 C37 SINGLE y 1.312 0.0100 1.312 0.0100 +RKL N12 C36 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKL N12 C38 SINGLE y 1.326 0.0100 1.326 0.0100 +RKL C13 C14 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKL C13 C15 SINGLE y 1.430 0.0100 1.430 0.0100 +RKL C14 C18 SINGLE y 1.361 0.0106 1.361 0.0106 +RKL C15 C16 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKL C16 C17 SINGLE y 1.361 0.0106 1.361 0.0106 +RKL C17 C18 DOUBLE y 1.410 0.0124 1.410 0.0124 +RKL C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +RKL C19 C26 SINGLE y 1.446 0.0200 1.446 0.0200 +RKL C20 C21 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKL C22 C23 SINGLE y 1.427 0.0100 1.427 0.0100 +RKL C23 C24 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKL C24 C25 SINGLE y 1.427 0.0100 1.427 0.0100 +RKL C25 C26 SINGLE y 1.433 0.0200 1.433 0.0200 +RKL C27 C28 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKL C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +RKL C29 C36 SINGLE y 1.446 0.0200 1.446 0.0200 +RKL C30 C31 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKL C32 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +RKL C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKL C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +RKL C35 C36 SINGLE y 1.433 0.0200 1.433 0.0200 +RKL C37 C38 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKL C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +RKL C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RKL C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +RKL C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RKL C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +RKL C16 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +RKL C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RKL C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +RKL C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +RKL C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +RKL C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RKL N2 C1 C5 122.586 1.50 +RKL N2 C1 C10 117.460 1.50 +RKL C5 C1 C10 119.954 1.50 +RKL C10 N1 C12 117.185 1.50 +RKL N2 C2 C3 124.071 1.50 +RKL N2 C2 H2 117.760 1.50 +RKL C3 C2 H2 118.169 1.50 +RKL C1 N2 C2 117.185 1.50 +RKL C2 C3 C4 118.678 1.50 +RKL C2 C3 H3 120.472 1.50 +RKL C4 C3 H3 120.851 1.50 +RKL C6 N3 C15 116.796 1.50 +RKL C3 C4 C5 119.240 1.50 +RKL C3 C4 H4 120.391 1.50 +RKL C5 C4 H4 120.369 1.50 +RKL C7 N4 C13 116.796 1.50 +RKL C1 C5 C4 118.239 1.50 +RKL C1 C5 C6 120.424 1.50 +RKL C4 C5 C6 121.337 1.50 +RKL C19 N5 C20 117.711 1.50 +RKL N3 C6 C5 118.567 1.50 +RKL N3 C6 C7 121.811 1.50 +RKL C5 C6 C7 119.623 1.50 +RKL C21 N6 C22 117.496 1.50 +RKL N4 C7 C6 121.811 1.50 +RKL N4 C7 C8 118.567 1.50 +RKL C6 C7 C8 119.623 1.50 +RKL C25 N7 C27 117.496 1.50 +RKL C7 C8 C9 121.337 1.50 +RKL C7 C8 C10 120.424 1.50 +RKL C9 C8 C10 118.239 1.50 +RKL C26 N8 C28 117.711 1.50 +RKL C8 C9 C11 119.240 1.50 +RKL C8 C9 H9 120.369 1.50 +RKL C11 C9 H9 120.391 1.50 +RKL C29 N9 C30 117.711 1.50 +RKL C1 C10 N1 117.460 1.50 +RKL C1 C10 C8 119.954 1.50 +RKL N1 C10 C8 122.586 1.50 +RKL C31 N10 C32 117.496 1.50 +RKL C9 C11 C12 118.678 1.50 +RKL C9 C11 H11 120.850 1.50 +RKL C12 C11 H11 120.472 1.50 +RKL C35 N11 C37 117.496 1.50 +RKL N1 C12 C11 124.071 1.50 +RKL N1 C12 H12 117.760 1.50 +RKL C11 C12 H12 118.169 1.50 +RKL C36 N12 C38 117.711 1.50 +RKL N4 C13 C14 119.544 1.50 +RKL N4 C13 C15 121.394 1.50 +RKL C14 C13 C15 119.062 1.50 +RKL C13 C14 C18 120.142 1.50 +RKL C13 C14 H14 119.652 1.53 +RKL C18 C14 H14 120.207 1.50 +RKL N3 C15 C13 121.394 1.50 +RKL N3 C15 C16 119.544 1.50 +RKL C13 C15 C16 119.062 1.50 +RKL C15 C16 C17 120.142 1.50 +RKL C15 C16 H16 119.652 1.53 +RKL C17 C16 H16 120.207 1.50 +RKL C16 C17 C18 120.796 1.50 +RKL C16 C17 H17 119.521 1.50 +RKL C18 C17 H17 119.683 1.50 +RKL C14 C18 C17 120.796 1.50 +RKL C14 C18 H18 119.521 1.50 +RKL C17 C18 H18 119.683 1.50 +RKL N5 C19 C22 120.215 1.50 +RKL N5 C19 C26 119.908 1.50 +RKL C22 C19 C26 119.877 1.50 +RKL N5 C20 C21 122.153 1.50 +RKL N5 C20 H20 118.851 3.00 +RKL C21 C20 H20 118.996 2.52 +RKL N6 C21 C20 122.209 1.50 +RKL N6 C21 H21 118.759 1.50 +RKL C20 C21 H21 119.032 2.52 +RKL N6 C22 C19 120.215 1.50 +RKL N6 C22 C23 120.160 1.50 +RKL C19 C22 C23 119.625 1.50 +RKL C22 C23 C24 120.498 1.50 +RKL C22 C23 H23 119.696 1.50 +RKL C24 C23 H23 119.806 1.50 +RKL C23 C24 C25 120.498 1.50 +RKL C23 C24 H24 119.806 1.50 +RKL C25 C24 H24 119.696 1.50 +RKL N7 C25 C24 120.160 1.50 +RKL N7 C25 C26 120.215 1.50 +RKL C24 C25 C26 119.625 1.50 +RKL N8 C26 C19 119.908 1.50 +RKL N8 C26 C25 120.215 1.50 +RKL C19 C26 C25 119.877 1.50 +RKL N7 C27 C28 122.209 1.50 +RKL N7 C27 H27 118.759 1.50 +RKL C28 C27 H27 119.032 2.52 +RKL N8 C28 C27 122.153 1.50 +RKL N8 C28 H28 118.851 3.00 +RKL C27 C28 H28 118.996 2.52 +RKL N9 C29 C32 120.215 1.50 +RKL N9 C29 C36 119.908 1.50 +RKL C32 C29 C36 119.877 1.50 +RKL N9 C30 C31 122.153 1.50 +RKL N9 C30 H30 118.851 3.00 +RKL C31 C30 H30 118.996 2.52 +RKL N10 C31 C30 122.209 1.50 +RKL N10 C31 H31 118.759 1.50 +RKL C30 C31 H31 119.032 2.52 +RKL N10 C32 C29 120.215 1.50 +RKL N10 C32 C33 120.160 1.50 +RKL C29 C32 C33 119.625 1.50 +RKL C32 C33 C34 120.498 1.50 +RKL C32 C33 H33 119.696 1.50 +RKL C34 C33 H33 119.806 1.50 +RKL C33 C34 C35 120.498 1.50 +RKL C33 C34 H34 119.806 1.50 +RKL C35 C34 H34 119.696 1.50 +RKL N11 C35 C34 120.160 1.50 +RKL N11 C35 C36 120.215 1.50 +RKL C34 C35 C36 119.625 1.50 +RKL N12 C36 C29 119.908 1.50 +RKL N12 C36 C35 120.215 1.50 +RKL C29 C36 C35 119.877 1.50 +RKL N11 C37 C38 122.209 1.50 +RKL N11 C37 H37 118.759 1.50 +RKL C38 C37 H37 119.032 2.52 +RKL N12 C38 C37 122.153 1.50 +RKL N12 C38 H38 118.851 3.00 +RKL C37 C38 H38 118.996 2.52 +RKL N5 RU N8 90.003 2.689 +RKL N5 RU N1 180.0 3.121 +RKL N5 RU N2 90.003 2.689 +RKL N5 RU N9 90.003 2.689 +RKL N5 RU N12 90.003 2.689 +RKL N8 RU N1 90.003 2.689 +RKL N8 RU N2 90.003 2.689 +RKL N8 RU N9 90.003 2.689 +RKL N8 RU N12 180.0 3.121 +RKL N1 RU N2 90.003 2.689 +RKL N1 RU N9 90.003 2.689 +RKL N1 RU N12 90.003 2.689 +RKL N2 RU N9 180.0 3.121 +RKL N2 RU N12 90.003 2.689 +RKL N9 RU N12 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RKL const_161 C5 C1 C10 C8 0.000 0.0 1 +RKL const_164 N2 C1 C10 N1 0.000 0.0 1 +RKL const_95 C5 C1 N2 C2 0.000 0.0 1 +RKL const_19 N2 C1 C5 C4 0.000 0.0 1 +RKL const_22 C10 C1 C5 C6 0.000 0.0 1 +RKL const_27 N3 C6 C7 N4 0.000 0.0 1 +RKL const_30 C5 C6 C7 C8 0.000 0.0 1 +RKL const_73 C20 C21 N6 C22 0.000 0.0 1 +RKL const_71 C19 C22 N6 C21 0.000 0.0 1 +RKL const_31 C6 C7 C8 C10 0.000 0.0 1 +RKL const_34 N4 C7 C8 C9 0.000 0.0 1 +RKL const_111 C26 C25 N7 C27 0.000 0.0 1 +RKL const_171 C28 C27 N7 C25 0.000 0.0 1 +RKL const_sp2_sp2_7 C10 C8 C9 C11 0.000 0.0 1 +RKL const_10 C7 C8 C9 H9 0.000 0.0 1 +RKL const_sp2_sp2_3 C1 C10 C8 C7 0.000 0.0 1 +RKL const_sp2_sp2_6 N1 C10 C8 C9 0.000 0.0 1 +RKL const_113 C25 C26 N8 C28 0.000 0.0 1 +RKL const_115 C27 C28 N8 C26 0.000 0.0 1 +RKL const_11 C12 C11 C9 C8 0.000 0.0 1 +RKL const_14 H11 C11 C9 H9 0.000 0.0 1 +RKL const_121 C32 C29 N9 C30 0.000 0.0 1 +RKL const_173 C31 C30 N9 C29 0.000 0.0 1 +RKL const_129 C30 C31 N10 C32 0.000 0.0 1 +RKL const_127 C29 C32 N10 C31 0.000 0.0 1 +RKL const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 +RKL const_165 C11 C12 N1 C10 0.000 0.0 1 +RKL const_15 C9 C11 C12 N1 0.000 0.0 1 +RKL const_18 H11 C11 C12 H12 0.000 0.0 1 +RKL const_151 C36 C35 N11 C37 0.000 0.0 1 +RKL const_175 C38 C37 N11 C35 0.000 0.0 1 +RKL const_153 C35 C36 N12 C38 0.000 0.0 1 +RKL const_155 C37 C38 N12 C36 0.000 0.0 1 +RKL const_35 C15 C13 C14 C18 0.000 0.0 1 +RKL const_38 N4 C13 C14 H14 0.000 0.0 1 +RKL const_61 N4 C13 C15 N3 0.000 0.0 1 +RKL const_64 C14 C13 C15 C16 0.000 0.0 1 +RKL const_39 C13 C14 C18 C17 0.000 0.0 1 +RKL const_42 H14 C14 C18 H18 0.000 0.0 1 +RKL const_51 C13 C15 C16 C17 0.000 0.0 1 +RKL const_54 N3 C15 C16 H16 0.000 0.0 1 +RKL const_47 C15 C16 C17 C18 0.000 0.0 1 +RKL const_50 H16 C16 C17 H17 0.000 0.0 1 +RKL const_43 C16 C17 C18 C14 0.000 0.0 1 +RKL const_46 H17 C17 C18 H18 0.000 0.0 1 +RKL const_97 C3 C2 N2 C1 0.000 0.0 1 +RKL const_99 N2 C2 C3 C4 0.000 0.0 1 +RKL const_102 H2 C2 C3 H3 0.000 0.0 1 +RKL const_67 N5 C19 C22 N6 0.000 0.0 1 +RKL const_70 C26 C19 C22 C23 0.000 0.0 1 +RKL const_177 C22 C19 C26 C25 0.000 0.0 1 +RKL const_180 N5 C19 C26 N8 0.000 0.0 1 +RKL const_75 N5 C20 C21 N6 0.000 0.0 1 +RKL const_78 H20 C20 C21 H21 0.000 0.0 1 +RKL const_79 C19 C22 C23 C24 0.000 0.0 1 +RKL const_82 N6 C22 C23 H23 0.000 0.0 1 +RKL const_83 C22 C23 C24 C25 0.000 0.0 1 +RKL const_86 H23 C23 C24 H24 0.000 0.0 1 +RKL const_87 C23 C24 C25 C26 0.000 0.0 1 +RKL const_90 H24 C24 C25 N7 0.000 0.0 1 +RKL const_91 N7 C25 C26 N8 0.000 0.0 1 +RKL const_94 C24 C25 C26 C19 0.000 0.0 1 +RKL const_117 N7 C27 C28 N8 0.000 0.0 1 +RKL const_120 H27 C27 C28 H28 0.000 0.0 1 +RKL const_123 N9 C29 C32 N10 0.000 0.0 1 +RKL const_126 C36 C29 C32 C33 0.000 0.0 1 +RKL const_181 C32 C29 C36 C35 0.000 0.0 1 +RKL const_184 N9 C29 C36 N12 0.000 0.0 1 +RKL const_131 N9 C30 C31 N10 0.000 0.0 1 +RKL const_134 H30 C30 C31 H31 0.000 0.0 1 +RKL const_135 C29 C32 C33 C34 0.000 0.0 1 +RKL const_138 N10 C32 C33 H33 0.000 0.0 1 +RKL const_139 C32 C33 C34 C35 0.000 0.0 1 +RKL const_142 H33 C33 C34 H34 0.000 0.0 1 +RKL const_143 C33 C34 C35 C36 0.000 0.0 1 +RKL const_146 H34 C34 C35 N11 0.000 0.0 1 +RKL const_147 N11 C35 C36 N12 0.000 0.0 1 +RKL const_150 C34 C35 C36 C29 0.000 0.0 1 +RKL const_157 N11 C37 C38 N12 0.000 0.0 1 +RKL const_160 H37 C37 C38 H38 0.000 0.0 1 +RKL const_103 C2 C3 C4 C5 0.000 0.0 1 +RKL const_106 H3 C3 C4 H4 0.000 0.0 1 +RKL const_55 C7 C6 N3 C15 0.000 0.0 1 +RKL const_167 C13 C15 N3 C6 0.000 0.0 1 +RKL const_107 C3 C4 C5 C1 0.000 0.0 1 +RKL const_110 H4 C4 C5 C6 0.000 0.0 1 +RKL const_57 C6 C7 N4 C13 0.000 0.0 1 +RKL const_59 C15 C13 N4 C7 0.000 0.0 1 +RKL const_23 C1 C5 C6 C7 0.000 0.0 1 +RKL const_26 C4 C5 C6 N3 0.000 0.0 1 +RKL const_65 C22 C19 N5 C20 0.000 0.0 1 +RKL const_169 C21 C20 N5 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RKL plan-1 C1 0.020 +RKL plan-1 C10 0.020 +RKL plan-1 C4 0.020 +RKL plan-1 C5 0.020 +RKL plan-1 C6 0.020 +RKL plan-1 C7 0.020 +RKL plan-1 C8 0.020 +RKL plan-1 C9 0.020 +RKL plan-1 N1 0.020 +RKL plan-1 N2 0.020 +RKL plan-1 N3 0.020 +RKL plan-1 N4 0.020 +RKL plan-2 C1 0.020 +RKL plan-2 C10 0.020 +RKL plan-2 C2 0.020 +RKL plan-2 C3 0.020 +RKL plan-2 C4 0.020 +RKL plan-2 C5 0.020 +RKL plan-2 C6 0.020 +RKL plan-2 H2 0.020 +RKL plan-2 H3 0.020 +RKL plan-2 H4 0.020 +RKL plan-2 N2 0.020 +RKL plan-3 C13 0.020 +RKL plan-3 C14 0.020 +RKL plan-3 C15 0.020 +RKL plan-3 C16 0.020 +RKL plan-3 C5 0.020 +RKL plan-3 C6 0.020 +RKL plan-3 C7 0.020 +RKL plan-3 C8 0.020 +RKL plan-3 N3 0.020 +RKL plan-3 N4 0.020 +RKL plan-4 C19 0.020 +RKL plan-4 C20 0.020 +RKL plan-4 C21 0.020 +RKL plan-4 C22 0.020 +RKL plan-4 C23 0.020 +RKL plan-4 C26 0.020 +RKL plan-4 H20 0.020 +RKL plan-4 H21 0.020 +RKL plan-4 N5 0.020 +RKL plan-4 N6 0.020 +RKL plan-5 C19 0.020 +RKL plan-5 C24 0.020 +RKL plan-5 C25 0.020 +RKL plan-5 C26 0.020 +RKL plan-5 C27 0.020 +RKL plan-5 C28 0.020 +RKL plan-5 H27 0.020 +RKL plan-5 H28 0.020 +RKL plan-5 N7 0.020 +RKL plan-5 N8 0.020 +RKL plan-6 C1 0.020 +RKL plan-6 C10 0.020 +RKL plan-6 C11 0.020 +RKL plan-6 C12 0.020 +RKL plan-6 C7 0.020 +RKL plan-6 C8 0.020 +RKL plan-6 C9 0.020 +RKL plan-6 H11 0.020 +RKL plan-6 H12 0.020 +RKL plan-6 H9 0.020 +RKL plan-6 N1 0.020 +RKL plan-7 C29 0.020 +RKL plan-7 C30 0.020 +RKL plan-7 C31 0.020 +RKL plan-7 C32 0.020 +RKL plan-7 C33 0.020 +RKL plan-7 C36 0.020 +RKL plan-7 H30 0.020 +RKL plan-7 H31 0.020 +RKL plan-7 N10 0.020 +RKL plan-7 N9 0.020 +RKL plan-8 C29 0.020 +RKL plan-8 C34 0.020 +RKL plan-8 C35 0.020 +RKL plan-8 C36 0.020 +RKL plan-8 C37 0.020 +RKL plan-8 C38 0.020 +RKL plan-8 H37 0.020 +RKL plan-8 H38 0.020 +RKL plan-8 N11 0.020 +RKL plan-8 N12 0.020 +RKL plan-9 C13 0.020 +RKL plan-9 C14 0.020 +RKL plan-9 C15 0.020 +RKL plan-9 C16 0.020 +RKL plan-9 C17 0.020 +RKL plan-9 C18 0.020 +RKL plan-9 H14 0.020 +RKL plan-9 H16 0.020 +RKL plan-9 H17 0.020 +RKL plan-9 H18 0.020 +RKL plan-9 N3 0.020 +RKL plan-9 N4 0.020 +RKL plan-10 C19 0.020 +RKL plan-10 C22 0.020 +RKL plan-10 C23 0.020 +RKL plan-10 C24 0.020 +RKL plan-10 C25 0.020 +RKL plan-10 C26 0.020 +RKL plan-10 H23 0.020 +RKL plan-10 H24 0.020 +RKL plan-10 N5 0.020 +RKL plan-10 N6 0.020 +RKL plan-10 N7 0.020 +RKL plan-10 N8 0.020 +RKL plan-11 C29 0.020 +RKL plan-11 C32 0.020 +RKL plan-11 C33 0.020 +RKL plan-11 C34 0.020 +RKL plan-11 C35 0.020 +RKL plan-11 C36 0.020 +RKL plan-11 H33 0.020 +RKL plan-11 H34 0.020 +RKL plan-11 N10 0.020 +RKL plan-11 N11 0.020 +RKL plan-11 N12 0.020 +RKL plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RKL ring-1 C1 YES +RKL ring-1 C5 YES +RKL ring-1 C6 YES +RKL ring-1 C7 YES +RKL ring-1 C8 YES +RKL ring-1 C10 YES +RKL ring-2 C1 YES +RKL ring-2 C2 YES +RKL ring-2 N2 YES +RKL ring-2 C3 YES +RKL ring-2 C4 YES +RKL ring-2 C5 YES +RKL ring-3 N3 YES +RKL ring-3 N4 YES +RKL ring-3 C6 YES +RKL ring-3 C7 YES +RKL ring-3 C13 YES +RKL ring-3 C15 YES +RKL ring-4 N5 YES +RKL ring-4 N6 YES +RKL ring-4 C19 YES +RKL ring-4 C20 YES +RKL ring-4 C21 YES +RKL ring-4 C22 YES +RKL ring-5 N7 YES +RKL ring-5 N8 YES +RKL ring-5 C25 YES +RKL ring-5 C26 YES +RKL ring-5 C27 YES +RKL ring-5 C28 YES +RKL ring-6 N1 YES +RKL ring-6 C8 YES +RKL ring-6 C9 YES +RKL ring-6 C10 YES +RKL ring-6 C11 YES +RKL ring-6 C12 YES +RKL ring-7 N9 YES +RKL ring-7 N10 YES +RKL ring-7 C29 YES +RKL ring-7 C30 YES +RKL ring-7 C31 YES +RKL ring-7 C32 YES +RKL ring-8 N11 YES +RKL ring-8 N12 YES +RKL ring-8 C35 YES +RKL ring-8 C36 YES +RKL ring-8 C37 YES +RKL ring-8 C38 YES +RKL ring-9 C13 YES +RKL ring-9 C14 YES +RKL ring-9 C15 YES +RKL ring-9 C16 YES +RKL ring-9 C17 YES +RKL ring-9 C18 YES +RKL ring-10 C19 YES +RKL ring-10 C22 YES +RKL ring-10 C23 YES +RKL ring-10 C24 YES +RKL ring-10 C25 YES +RKL ring-10 C26 YES +RKL ring-11 C29 YES +RKL ring-11 C32 YES +RKL ring-11 C33 YES +RKL ring-11 C34 YES +RKL ring-11 C35 YES +RKL ring-11 C36 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RKL acedrg 287 "dictionary generator" +RKL acedrg_database 12 "data source" +RKL rdkit 2019.09.1 "Chemoinformatics tool" +RKL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RKL servalcat 0.4.62 'optimization tool' diff --git a/r/RKM.cif b/r/RKM.cif new file mode 100644 index 0000000000..2ca6174e00 --- /dev/null +++ b/r/RKM.cif @@ -0,0 +1,753 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RKM RKM . NON-POLYMER 75 51 . + +data_comp_RKM + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RKM RU RU RU RU 0.00 6.249 20.601 2.147 +RKM C14 C14 C CR16 0 5.256 28.487 5.959 +RKM C13 C13 C CR66 0 5.001 27.140 5.586 +RKM N4 N4 N NRD6 0 5.850 26.496 4.754 +RKM C7 C7 C CR66 0 5.556 25.236 4.443 +RKM C8 C8 C CR66 0 6.454 24.512 3.545 +RKM C9 C9 C CR16 0 7.602 25.113 3.015 +RKM C11 C11 C CR16 0 8.411 24.393 2.179 +RKM C12 C12 C CR16 0 8.061 23.071 1.879 +RKM C10 C10 C CR66 0 6.180 23.164 3.184 +RKM N1 N1 N NRD6 0 6.987 22.459 2.355 +RKM C18 C18 C CR16 0 4.397 29.137 6.801 +RKM C17 C17 C CR6 0 3.246 28.516 7.321 +RKM C16 C16 C CR16 0 2.984 27.207 6.971 +RKM C15 C15 C CR66 0 3.841 26.491 6.105 +RKM N3 N3 N NRD6 0 3.553 25.209 5.781 +RKM C6 C6 C CR66 0 4.396 24.586 4.961 +RKM C5 C5 C CR66 0 4.114 23.200 4.591 +RKM C1 C1 C CR66 0 4.987 22.496 3.717 +RKM C4 C4 C CR16 0 2.986 22.527 5.077 +RKM C3 C3 C CR16 0 2.766 21.230 4.701 +RKM C2 C2 C CR16 0 3.681 20.616 3.836 +RKM N2 N2 N NRD6 0 4.761 21.211 3.351 +RKM N12 N12 N NRD6 0 5.479 18.724 2.007 +RKM C36 C36 C CR66 0 6.051 18.030 3.024 +RKM C38 C38 C CR16 0 4.626 18.076 1.224 +RKM N5 N5 N NRD6 0 5.193 21.184 0.514 +RKM C20 C20 C CR16 0 4.005 21.717 0.264 +RKM C21 C21 C CR16 0 3.597 22.048 -1.031 +RKM N6 N6 N NRD6 0 4.364 21.853 -2.078 +RKM C19 C19 C CR66 0 6.019 20.965 -0.541 +RKM C22 C22 C CR66 0 5.601 21.304 -1.865 +RKM C23 C23 C CR16 0 6.479 21.068 -2.966 +RKM C24 C24 C CR16 0 7.699 20.530 -2.784 +RKM C25 C25 C CR66 0 8.166 20.173 -1.482 +RKM N7 N7 N NRD6 0 9.413 19.627 -1.325 +RKM C27 C27 C CR16 0 9.791 19.318 -0.107 +RKM C28 C28 C CR16 0 8.971 19.528 1.004 +RKM C26 C26 C CR66 0 7.327 20.388 -0.346 +RKM N8 N8 N NRD6 0 7.759 20.053 0.897 +RKM N9 N9 N NRD6 0 7.318 19.975 3.756 +RKM C29 C29 C CR66 0 6.988 18.668 3.916 +RKM C30 C30 C CR16 0 8.185 20.499 4.611 +RKM C31 C31 C CR16 0 8.752 19.751 5.646 +RKM N10 N10 N NRD6 0 8.461 18.485 5.835 +RKM C32 C32 C CR66 0 7.568 17.904 4.974 +RKM C33 C33 C CR16 0 7.213 16.529 5.131 +RKM C34 C34 C CR16 0 6.339 15.934 4.299 +RKM C35 C35 C CR66 0 5.730 16.652 3.225 +RKM N11 N11 N NRD6 0 4.843 16.022 2.392 +RKM C37 C37 C CR16 0 4.314 16.729 1.422 +RKM C39 C39 C CH3 0 2.326 29.273 8.249 +RKM H14 H14 H H 0 6.015 28.928 5.626 +RKM H9 H9 H H 0 7.822 26.005 3.228 +RKM H11 H11 H H 0 9.188 24.776 1.811 +RKM H12 H12 H H 0 8.625 22.585 1.303 +RKM H18 H18 H H 0 4.579 30.033 7.039 +RKM H16 H16 H H 0 2.213 26.776 7.315 +RKM H4 H4 H H 0 2.381 22.956 5.658 +RKM H3 H3 H H 0 2.016 20.758 5.015 +RKM H2 H2 H H 0 3.519 19.724 3.584 +RKM H38 H38 H H 0 4.215 18.545 0.506 +RKM H20 H20 H H 0 3.412 21.878 0.990 +RKM H21 H21 H H 0 2.735 22.428 -1.160 +RKM H23 H23 H H 0 6.198 21.294 -3.837 +RKM H24 H24 H H 0 8.257 20.386 -3.530 +RKM H27 H27 H H 0 10.653 18.938 0.021 +RKM H28 H28 H H 0 9.292 19.287 1.866 +RKM H30 H30 H H 0 8.429 21.413 4.516 +RKM H31 H31 H H 0 9.370 20.171 6.234 +RKM H33 H33 H H 0 7.599 16.030 5.831 +RKM H34 H34 H H 0 6.123 15.025 4.427 +RKM H37 H37 H H 0 3.696 16.308 0.834 +RKM H391 H391 H H 0 1.415 28.949 8.148 +RKM H39 H39 H H 0 2.351 30.222 8.037 +RKM H392 H392 H H 0 2.613 29.143 9.169 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RKM C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +RKM C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKM N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKM C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKM C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKM C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKM C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKM C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKM C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKM N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKM C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +RKM C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|N<2>} +RKM C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +RKM C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +RKM N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKM C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKM C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKM C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKM C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKM C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKM C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKM N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKM N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKM C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKM C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKM C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKM C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKM C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKM C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKM C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKM C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKM N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKM C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKM N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKM N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RKM C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RKM C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKM C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKM C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKM C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RKM C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RKM N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RKM C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RKM C39 C(C[6a]C[6a]2)(H)3 +RKM H14 H(C[6a]C[6a,6a]C[6a]) +RKM H9 H(C[6a]C[6a,6a]C[6a]) +RKM H11 H(C[6a]C[6a]2) +RKM H12 H(C[6a]C[6a]N[6a]) +RKM H18 H(C[6a]C[6a]2) +RKM H16 H(C[6a]C[6a,6a]C[6a]) +RKM H4 H(C[6a]C[6a,6a]C[6a]) +RKM H3 H(C[6a]C[6a]2) +RKM H2 H(C[6a]C[6a]N[6a]) +RKM H38 H(C[6a]C[6a]N[6a]) +RKM H20 H(C[6a]C[6a]N[6a]) +RKM H21 H(C[6a]C[6a]N[6a]) +RKM H23 H(C[6a]C[6a,6a]C[6a]) +RKM H24 H(C[6a]C[6a,6a]C[6a]) +RKM H27 H(C[6a]C[6a]N[6a]) +RKM H28 H(C[6a]C[6a]N[6a]) +RKM H30 H(C[6a]C[6a]N[6a]) +RKM H31 H(C[6a]C[6a]N[6a]) +RKM H33 H(C[6a]C[6a,6a]C[6a]) +RKM H34 H(C[6a]C[6a,6a]C[6a]) +RKM H37 H(C[6a]C[6a]N[6a]) +RKM H391 H(CC[6a]HH) +RKM H39 H(CC[6a]HH) +RKM H392 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RKM N5 RU SING n 2.07 0.06 2.07 0.06 +RKM N8 RU SING n 2.07 0.06 2.07 0.06 +RKM N12 RU SING n 2.07 0.06 2.07 0.06 +RKM RU N1 SING n 2.07 0.06 2.07 0.06 +RKM RU N2 SING n 2.07 0.06 2.07 0.06 +RKM RU N9 SING n 2.07 0.06 2.07 0.06 +RKM C23 C24 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKM C22 C23 SINGLE y 1.427 0.0100 1.427 0.0100 +RKM C24 C25 SINGLE y 1.427 0.0100 1.427 0.0100 +RKM N6 C22 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKM C21 N6 SINGLE y 1.312 0.0100 1.312 0.0100 +RKM C19 C22 SINGLE y 1.433 0.0200 1.433 0.0200 +RKM C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 +RKM C25 C26 DOUBLE y 1.433 0.0200 1.433 0.0200 +RKM N7 C27 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKM C20 C21 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKM C19 C26 SINGLE y 1.446 0.0200 1.446 0.0200 +RKM N5 C19 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKM C26 N8 SINGLE y 1.357 0.0106 1.357 0.0106 +RKM C27 C28 SINGLE y 1.397 0.0157 1.397 0.0157 +RKM N5 C20 SINGLE y 1.326 0.0100 1.326 0.0100 +RKM C28 N8 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKM C38 C37 SINGLE y 1.397 0.0157 1.397 0.0157 +RKM N12 C38 DOUBLE y 1.326 0.0100 1.326 0.0100 +RKM N11 C37 DOUBLE y 1.312 0.0100 1.312 0.0100 +RKM C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKM C12 N1 SINGLE y 1.325 0.0104 1.325 0.0104 +RKM N12 C36 SINGLE y 1.357 0.0106 1.357 0.0106 +RKM C35 N11 SINGLE y 1.370 0.0100 1.370 0.0100 +RKM C9 C11 SINGLE y 1.369 0.0100 1.369 0.0100 +RKM C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKM C36 C35 DOUBLE y 1.433 0.0200 1.433 0.0200 +RKM C36 C29 SINGLE y 1.446 0.0200 1.446 0.0200 +RKM C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 +RKM C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKM C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RKM C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +RKM C1 N2 SINGLE y 1.352 0.0100 1.352 0.0100 +RKM C2 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +RKM C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RKM C5 C1 DOUBLE y 1.416 0.0200 1.416 0.0200 +RKM C3 C2 SINGLE y 1.402 0.0103 1.402 0.0103 +RKM N9 C29 DOUBLE y 1.357 0.0106 1.357 0.0106 +RKM N9 C30 SINGLE y 1.326 0.0100 1.326 0.0100 +RKM C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +RKM C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 +RKM C4 C3 DOUBLE y 1.369 0.0100 1.369 0.0100 +RKM N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKM C7 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +RKM C5 C4 SINGLE y 1.398 0.0100 1.398 0.0100 +RKM C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +RKM C30 C31 DOUBLE y 1.397 0.0157 1.397 0.0157 +RKM C13 N4 SINGLE y 1.353 0.0100 1.353 0.0100 +RKM N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKM C32 C33 SINGLE y 1.427 0.0100 1.427 0.0100 +RKM N10 C32 DOUBLE y 1.370 0.0100 1.370 0.0100 +RKM C31 N10 SINGLE y 1.312 0.0100 1.312 0.0100 +RKM C14 C13 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKM C13 C15 SINGLE y 1.430 0.0103 1.430 0.0103 +RKM C15 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +RKM C14 C18 SINGLE y 1.367 0.0100 1.367 0.0100 +RKM C16 C15 DOUBLE y 1.413 0.0100 1.413 0.0100 +RKM C18 C17 DOUBLE y 1.405 0.0122 1.405 0.0122 +RKM C17 C16 SINGLE y 1.376 0.0169 1.376 0.0169 +RKM C17 C39 SINGLE n 1.509 0.0100 1.509 0.0100 +RKM C14 H14 SINGLE n 1.085 0.0150 0.938 0.0176 +RKM C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +RKM C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RKM C18 H18 SINGLE n 1.085 0.0150 0.945 0.0100 +RKM C16 H16 SINGLE n 1.085 0.0150 0.948 0.0100 +RKM C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RKM C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +RKM C38 H38 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C20 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C21 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C23 H23 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C24 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C27 H27 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C28 H28 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C30 H30 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C31 H31 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C33 H33 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C34 H34 SINGLE n 1.085 0.0150 0.943 0.0165 +RKM C37 H37 SINGLE n 1.085 0.0150 0.951 0.0200 +RKM C39 H391 SINGLE n 1.092 0.0100 0.972 0.0144 +RKM C39 H39 SINGLE n 1.092 0.0100 0.972 0.0144 +RKM C39 H392 SINGLE n 1.092 0.0100 0.972 0.0144 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RKM C13 C14 C18 120.174 1.50 +RKM C13 C14 H14 119.745 1.53 +RKM C18 C14 H14 120.082 1.50 +RKM N4 C13 C14 119.548 1.50 +RKM N4 C13 C15 121.394 1.50 +RKM C14 C13 C15 119.058 1.50 +RKM C7 N4 C13 116.796 1.50 +RKM C8 C7 N4 118.567 1.50 +RKM C8 C7 C6 119.623 1.50 +RKM N4 C7 C6 121.811 1.50 +RKM C9 C8 C10 118.239 1.50 +RKM C9 C8 C7 121.337 1.50 +RKM C10 C8 C7 120.424 1.50 +RKM C11 C9 C8 119.240 1.50 +RKM C11 C9 H9 120.391 1.50 +RKM C8 C9 H9 120.369 1.50 +RKM C12 C11 C9 118.678 1.50 +RKM C12 C11 H11 120.472 1.50 +RKM C9 C11 H11 120.850 1.50 +RKM C11 C12 N1 124.071 1.50 +RKM C11 C12 H12 118.169 1.50 +RKM N1 C12 H12 117.760 1.50 +RKM N1 C10 C8 122.586 1.50 +RKM N1 C10 C1 117.460 1.50 +RKM C8 C10 C1 119.954 1.50 +RKM C12 N1 C10 117.185 1.50 +RKM C14 C18 C17 121.882 1.50 +RKM C14 C18 H18 119.167 1.50 +RKM C17 C18 H18 118.950 1.50 +RKM C18 C17 C16 118.563 1.50 +RKM C18 C17 C39 120.342 1.50 +RKM C16 C17 C39 121.095 1.50 +RKM C15 C16 C17 121.211 1.50 +RKM C15 C16 H16 119.143 1.63 +RKM C17 C16 H16 119.646 1.50 +RKM C13 C15 N3 121.394 1.50 +RKM C13 C15 C16 119.112 1.50 +RKM N3 C15 C16 119.494 1.50 +RKM C6 N3 C15 116.796 1.50 +RKM C7 C6 C5 119.623 1.50 +RKM C7 C6 N3 121.811 1.50 +RKM C5 C6 N3 118.567 1.50 +RKM C1 C5 C4 118.239 1.50 +RKM C1 C5 C6 120.424 1.50 +RKM C4 C5 C6 121.337 1.50 +RKM C10 C1 N2 117.460 1.50 +RKM C10 C1 C5 119.954 1.50 +RKM N2 C1 C5 122.586 1.50 +RKM C3 C4 C5 119.240 1.50 +RKM C3 C4 H4 120.391 1.50 +RKM C5 C4 H4 120.369 1.50 +RKM C2 C3 C4 118.678 1.50 +RKM C2 C3 H3 120.472 1.50 +RKM C4 C3 H3 120.850 1.50 +RKM N2 C2 C3 124.071 1.50 +RKM N2 C2 H2 117.760 1.50 +RKM C3 C2 H2 118.169 1.50 +RKM C1 N2 C2 117.185 1.50 +RKM C38 N12 C36 117.711 1.50 +RKM N12 C36 C35 120.215 1.50 +RKM N12 C36 C29 119.908 1.50 +RKM C35 C36 C29 119.877 1.50 +RKM C37 C38 N12 122.153 1.50 +RKM C37 C38 H38 118.996 2.52 +RKM N12 C38 H38 118.851 3.00 +RKM C19 N5 C20 117.711 1.50 +RKM C21 C20 N5 122.153 1.50 +RKM C21 C20 H20 118.996 2.52 +RKM N5 C20 H20 118.851 3.00 +RKM N6 C21 C20 122.209 1.50 +RKM N6 C21 H21 118.759 1.50 +RKM C20 C21 H21 119.032 2.52 +RKM C22 N6 C21 117.496 1.50 +RKM C22 C19 C26 119.877 1.50 +RKM C22 C19 N5 120.215 1.50 +RKM C26 C19 N5 119.908 1.50 +RKM C23 C22 N6 120.160 1.50 +RKM C23 C22 C19 119.625 1.50 +RKM N6 C22 C19 120.215 1.50 +RKM C24 C23 C22 120.498 1.50 +RKM C24 C23 H23 119.806 1.50 +RKM C22 C23 H23 119.696 1.50 +RKM C23 C24 C25 120.498 1.50 +RKM C23 C24 H24 119.806 1.50 +RKM C25 C24 H24 119.696 1.50 +RKM C24 C25 N7 120.160 1.50 +RKM C24 C25 C26 119.625 1.50 +RKM N7 C25 C26 120.215 1.50 +RKM C25 N7 C27 117.496 1.50 +RKM N7 C27 C28 122.209 1.50 +RKM N7 C27 H27 118.759 1.50 +RKM C28 C27 H27 119.032 2.52 +RKM C27 C28 N8 122.153 1.50 +RKM C27 C28 H28 118.996 2.52 +RKM N8 C28 H28 118.851 3.00 +RKM C25 C26 C19 119.877 1.50 +RKM C25 C26 N8 120.215 1.50 +RKM C19 C26 N8 119.908 1.50 +RKM C26 N8 C28 117.711 1.50 +RKM C29 N9 C30 117.711 1.50 +RKM C36 C29 N9 119.908 1.50 +RKM C36 C29 C32 119.877 1.50 +RKM N9 C29 C32 120.215 1.50 +RKM N9 C30 C31 122.153 1.50 +RKM N9 C30 H30 118.851 3.00 +RKM C31 C30 H30 118.996 2.52 +RKM C30 C31 N10 122.209 1.50 +RKM C30 C31 H31 119.032 2.52 +RKM N10 C31 H31 118.759 1.50 +RKM C32 N10 C31 117.496 1.50 +RKM C29 C32 C33 119.625 1.50 +RKM C29 C32 N10 120.215 1.50 +RKM C33 C32 N10 120.160 1.50 +RKM C34 C33 C32 120.498 1.50 +RKM C34 C33 H33 119.806 1.50 +RKM C32 C33 H33 119.696 1.50 +RKM C35 C34 C33 120.498 1.50 +RKM C35 C34 H34 119.696 1.50 +RKM C33 C34 H34 119.806 1.50 +RKM N11 C35 C36 120.215 1.50 +RKM N11 C35 C34 120.160 1.50 +RKM C36 C35 C34 119.625 1.50 +RKM C37 N11 C35 117.496 1.50 +RKM C38 C37 N11 122.209 1.50 +RKM C38 C37 H37 119.032 2.52 +RKM N11 C37 H37 118.759 1.50 +RKM C17 C39 H391 109.599 1.50 +RKM C17 C39 H39 109.599 1.50 +RKM C17 C39 H392 109.599 1.50 +RKM H391 C39 H39 109.334 1.91 +RKM H391 C39 H392 109.334 1.91 +RKM H39 C39 H392 109.334 1.91 +RKM N12 RU N8 90.003 2.689 +RKM N12 RU N9 90.003 2.689 +RKM N12 RU N2 90.003 2.689 +RKM N12 RU N5 90.003 2.689 +RKM N12 RU N1 180.0 3.121 +RKM N8 RU N9 90.003 2.689 +RKM N8 RU N2 180.0 3.121 +RKM N8 RU N5 90.003 2.689 +RKM N8 RU N1 90.003 2.689 +RKM N9 RU N2 90.003 2.689 +RKM N9 RU N5 180.0 3.121 +RKM N9 RU N1 90.003 2.689 +RKM N2 RU N5 90.003 2.689 +RKM N2 RU N1 90.003 2.689 +RKM N5 RU N1 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RKM const_37 C15 C13 C14 C18 0.000 0.0 1 +RKM const_40 N4 C13 C14 H14 0.000 0.0 1 +RKM const_181 C13 C14 C18 C17 0.000 0.0 1 +RKM const_184 H14 C14 C18 H18 0.000 0.0 1 +RKM const_53 C16 C17 C18 C14 0.000 0.0 1 +RKM const_56 C39 C17 C18 H18 0.000 0.0 1 +RKM const_49 C15 C16 C17 C18 0.000 0.0 1 +RKM const_52 H16 C16 C17 C39 0.000 0.0 1 +RKM sp2_sp3_1 C18 C17 C39 H391 150.000 20.0 6 +RKM const_45 C13 C15 C16 C17 0.000 0.0 1 +RKM const_48 N3 C15 C16 H16 0.000 0.0 1 +RKM const_67 C13 C15 N3 C6 0.000 0.0 1 +RKM const_65 C7 C6 N3 C15 0.000 0.0 1 +RKM const_33 C1 C5 C6 C7 0.000 0.0 1 +RKM const_36 C4 C5 C6 N3 0.000 0.0 1 +RKM const_29 C10 C1 C5 C6 0.000 0.0 1 +RKM const_32 N2 C1 C5 C4 0.000 0.0 1 +RKM const_177 C3 C4 C5 C1 0.000 0.0 1 +RKM const_180 H4 C4 C5 C6 0.000 0.0 1 +RKM const_99 C5 C1 N2 C2 0.000 0.0 1 +RKM const_107 C2 C3 C4 C5 0.000 0.0 1 +RKM const_110 H3 C3 C4 H4 0.000 0.0 1 +RKM const_103 N2 C2 C3 C4 0.000 0.0 1 +RKM const_106 H2 C2 C3 H3 0.000 0.0 1 +RKM const_41 N4 C13 C15 N3 0.000 0.0 1 +RKM const_44 C14 C13 C15 C16 0.000 0.0 1 +RKM const_57 C15 C13 N4 C7 0.000 0.0 1 +RKM const_101 C3 C2 N2 C1 0.000 0.0 1 +RKM const_169 C35 C36 N12 C38 0.000 0.0 1 +RKM const_153 C37 C38 N12 C36 0.000 0.0 1 +RKM const_171 C32 C29 C36 C35 0.000 0.0 1 +RKM const_174 N9 C29 C36 N12 0.000 0.0 1 +RKM const_137 N11 C35 C36 N12 0.000 0.0 1 +RKM const_140 C34 C35 C36 C29 0.000 0.0 1 +RKM const_155 N11 C37 C38 N12 0.000 0.0 1 +RKM const_158 H37 C37 C38 H38 0.000 0.0 1 +RKM const_167 C21 C20 N5 C19 0.000 0.0 1 +RKM const_69 C22 C19 N5 C20 0.000 0.0 1 +RKM const_79 N5 C20 C21 N6 0.000 0.0 1 +RKM const_82 H20 C20 C21 H21 0.000 0.0 1 +RKM const_77 C20 C21 N6 C22 0.000 0.0 1 +RKM const_75 C19 C22 N6 C21 0.000 0.0 1 +RKM const_71 C26 C19 C22 C23 0.000 0.0 1 +RKM const_74 N5 C19 C22 N6 0.000 0.0 1 +RKM const_163 C22 C19 C26 C25 0.000 0.0 1 +RKM const_166 N5 C19 C26 N8 0.000 0.0 1 +RKM const_59 C6 C7 N4 C13 0.000 0.0 1 +RKM const_83 C19 C22 C23 C24 0.000 0.0 1 +RKM const_86 N6 C22 C23 H23 0.000 0.0 1 +RKM const_87 C22 C23 C24 C25 0.000 0.0 1 +RKM const_90 H23 C23 C24 H24 0.000 0.0 1 +RKM const_91 C23 C24 C25 C26 0.000 0.0 1 +RKM const_94 H24 C24 C25 N7 0.000 0.0 1 +RKM const_111 C26 C25 N7 C27 0.000 0.0 1 +RKM const_95 C24 C25 C26 C19 0.000 0.0 1 +RKM const_98 N7 C25 C26 N8 0.000 0.0 1 +RKM const_113 C28 C27 N7 C25 0.000 0.0 1 +RKM const_115 N7 C27 C28 N8 0.000 0.0 1 +RKM const_118 H27 C27 C28 H28 0.000 0.0 1 +RKM const_119 C27 C28 N8 C26 0.000 0.0 1 +RKM const_121 C25 C26 N8 C28 0.000 0.0 1 +RKM const_123 C32 C29 N9 C30 0.000 0.0 1 +RKM const_175 C31 C30 N9 C29 0.000 0.0 1 +RKM const_61 C5 C6 C7 C8 0.000 0.0 1 +RKM const_64 N3 C6 C7 N4 0.000 0.0 1 +RKM const_17 C6 C7 C8 C10 0.000 0.0 1 +RKM const_20 N4 C7 C8 C9 0.000 0.0 1 +RKM const_125 C36 C29 C32 C33 0.000 0.0 1 +RKM const_128 N9 C29 C32 N10 0.000 0.0 1 +RKM const_133 N9 C30 C31 N10 0.000 0.0 1 +RKM const_136 H30 C30 C31 H31 0.000 0.0 1 +RKM const_131 C30 C31 N10 C32 0.000 0.0 1 +RKM const_129 C29 C32 N10 C31 0.000 0.0 1 +RKM const_149 C29 C32 C33 C34 0.000 0.0 1 +RKM const_152 N10 C32 C33 H33 0.000 0.0 1 +RKM const_145 C32 C33 C34 C35 0.000 0.0 1 +RKM const_148 H33 C33 C34 H34 0.000 0.0 1 +RKM const_141 C33 C34 C35 C36 0.000 0.0 1 +RKM const_144 H34 C34 C35 N11 0.000 0.0 1 +RKM const_161 C36 C35 N11 C37 0.000 0.0 1 +RKM const_159 C38 C37 N11 C35 0.000 0.0 1 +RKM const_sp2_sp2_1 C10 C8 C9 C11 0.000 0.0 1 +RKM const_sp2_sp2_4 C7 C8 C9 H9 0.000 0.0 1 +RKM const_21 N1 C10 C8 C9 0.000 0.0 1 +RKM const_24 C1 C10 C8 C7 0.000 0.0 1 +RKM const_sp2_sp2_5 C12 C11 C9 C8 0.000 0.0 1 +RKM const_sp2_sp2_8 H11 C11 C9 H9 0.000 0.0 1 +RKM const_sp2_sp2_9 C9 C11 C12 N1 0.000 0.0 1 +RKM const_12 H11 C11 C12 H12 0.000 0.0 1 +RKM const_13 C11 C12 N1 C10 0.000 0.0 1 +RKM const_25 C5 C1 C10 C8 0.000 0.0 1 +RKM const_28 N2 C1 C10 N1 0.000 0.0 1 +RKM const_15 C8 C10 N1 C12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RKM plan-1 C13 0.020 +RKM plan-1 C14 0.020 +RKM plan-1 C15 0.020 +RKM plan-1 C16 0.020 +RKM plan-1 C17 0.020 +RKM plan-1 C18 0.020 +RKM plan-1 C39 0.020 +RKM plan-1 H14 0.020 +RKM plan-1 H16 0.020 +RKM plan-1 H18 0.020 +RKM plan-1 N3 0.020 +RKM plan-1 N4 0.020 +RKM plan-2 C13 0.020 +RKM plan-2 C14 0.020 +RKM plan-2 C15 0.020 +RKM plan-2 C16 0.020 +RKM plan-2 C5 0.020 +RKM plan-2 C6 0.020 +RKM plan-2 C7 0.020 +RKM plan-2 C8 0.020 +RKM plan-2 N3 0.020 +RKM plan-2 N4 0.020 +RKM plan-3 C1 0.020 +RKM plan-3 C10 0.020 +RKM plan-3 C4 0.020 +RKM plan-3 C5 0.020 +RKM plan-3 C6 0.020 +RKM plan-3 C7 0.020 +RKM plan-3 C8 0.020 +RKM plan-3 C9 0.020 +RKM plan-3 N1 0.020 +RKM plan-3 N2 0.020 +RKM plan-3 N3 0.020 +RKM plan-3 N4 0.020 +RKM plan-4 C1 0.020 +RKM plan-4 C10 0.020 +RKM plan-4 C2 0.020 +RKM plan-4 C3 0.020 +RKM plan-4 C4 0.020 +RKM plan-4 C5 0.020 +RKM plan-4 C6 0.020 +RKM plan-4 H2 0.020 +RKM plan-4 H3 0.020 +RKM plan-4 H4 0.020 +RKM plan-4 N2 0.020 +RKM plan-5 C29 0.020 +RKM plan-5 C34 0.020 +RKM plan-5 C35 0.020 +RKM plan-5 C36 0.020 +RKM plan-5 C37 0.020 +RKM plan-5 C38 0.020 +RKM plan-5 H37 0.020 +RKM plan-5 H38 0.020 +RKM plan-5 N11 0.020 +RKM plan-5 N12 0.020 +RKM plan-6 C29 0.020 +RKM plan-6 C32 0.020 +RKM plan-6 C33 0.020 +RKM plan-6 C34 0.020 +RKM plan-6 C35 0.020 +RKM plan-6 C36 0.020 +RKM plan-6 H33 0.020 +RKM plan-6 H34 0.020 +RKM plan-6 N10 0.020 +RKM plan-6 N11 0.020 +RKM plan-6 N12 0.020 +RKM plan-6 N9 0.020 +RKM plan-7 C19 0.020 +RKM plan-7 C20 0.020 +RKM plan-7 C21 0.020 +RKM plan-7 C22 0.020 +RKM plan-7 C23 0.020 +RKM plan-7 C26 0.020 +RKM plan-7 H20 0.020 +RKM plan-7 H21 0.020 +RKM plan-7 N5 0.020 +RKM plan-7 N6 0.020 +RKM plan-8 C19 0.020 +RKM plan-8 C22 0.020 +RKM plan-8 C23 0.020 +RKM plan-8 C24 0.020 +RKM plan-8 C25 0.020 +RKM plan-8 C26 0.020 +RKM plan-8 H23 0.020 +RKM plan-8 H24 0.020 +RKM plan-8 N5 0.020 +RKM plan-8 N6 0.020 +RKM plan-8 N7 0.020 +RKM plan-8 N8 0.020 +RKM plan-9 C19 0.020 +RKM plan-9 C24 0.020 +RKM plan-9 C25 0.020 +RKM plan-9 C26 0.020 +RKM plan-9 C27 0.020 +RKM plan-9 C28 0.020 +RKM plan-9 H27 0.020 +RKM plan-9 H28 0.020 +RKM plan-9 N7 0.020 +RKM plan-9 N8 0.020 +RKM plan-10 C29 0.020 +RKM plan-10 C30 0.020 +RKM plan-10 C31 0.020 +RKM plan-10 C32 0.020 +RKM plan-10 C33 0.020 +RKM plan-10 C36 0.020 +RKM plan-10 H30 0.020 +RKM plan-10 H31 0.020 +RKM plan-10 N10 0.020 +RKM plan-10 N9 0.020 +RKM plan-11 C1 0.020 +RKM plan-11 C10 0.020 +RKM plan-11 C11 0.020 +RKM plan-11 C12 0.020 +RKM plan-11 C7 0.020 +RKM plan-11 C8 0.020 +RKM plan-11 C9 0.020 +RKM plan-11 H11 0.020 +RKM plan-11 H12 0.020 +RKM plan-11 H9 0.020 +RKM plan-11 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RKM ring-1 C14 YES +RKM ring-1 C13 YES +RKM ring-1 C18 YES +RKM ring-1 C17 YES +RKM ring-1 C16 YES +RKM ring-1 C15 YES +RKM ring-2 C13 YES +RKM ring-2 N4 YES +RKM ring-2 C7 YES +RKM ring-2 C15 YES +RKM ring-2 N3 YES +RKM ring-2 C6 YES +RKM ring-3 C7 YES +RKM ring-3 C8 YES +RKM ring-3 C10 YES +RKM ring-3 C6 YES +RKM ring-3 C5 YES +RKM ring-3 C1 YES +RKM ring-4 C5 YES +RKM ring-4 C1 YES +RKM ring-4 C4 YES +RKM ring-4 C3 YES +RKM ring-4 C2 YES +RKM ring-4 N2 YES +RKM ring-5 N12 YES +RKM ring-5 C36 YES +RKM ring-5 C38 YES +RKM ring-5 C35 YES +RKM ring-5 N11 YES +RKM ring-5 C37 YES +RKM ring-6 C36 YES +RKM ring-6 C29 YES +RKM ring-6 C32 YES +RKM ring-6 C33 YES +RKM ring-6 C34 YES +RKM ring-6 C35 YES +RKM ring-7 N5 YES +RKM ring-7 C20 YES +RKM ring-7 C21 YES +RKM ring-7 N6 YES +RKM ring-7 C19 YES +RKM ring-7 C22 YES +RKM ring-8 C19 YES +RKM ring-8 C22 YES +RKM ring-8 C23 YES +RKM ring-8 C24 YES +RKM ring-8 C25 YES +RKM ring-8 C26 YES +RKM ring-9 C25 YES +RKM ring-9 N7 YES +RKM ring-9 C27 YES +RKM ring-9 C28 YES +RKM ring-9 C26 YES +RKM ring-9 N8 YES +RKM ring-10 N9 YES +RKM ring-10 C29 YES +RKM ring-10 C30 YES +RKM ring-10 C31 YES +RKM ring-10 N10 YES +RKM ring-10 C32 YES +RKM ring-11 C8 YES +RKM ring-11 C9 YES +RKM ring-11 C11 YES +RKM ring-11 C12 YES +RKM ring-11 C10 YES +RKM ring-11 N1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RKM acedrg 290 "dictionary generator" +RKM acedrg_database 12 "data source" +RKM rdkit 2019.09.1 "Chemoinformatics tool" +RKM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RKM servalcat 0.4.62 'optimization tool' diff --git a/r/RKP.cif b/r/RKP.cif new file mode 100644 index 0000000000..2613895b65 --- /dev/null +++ b/r/RKP.cif @@ -0,0 +1,769 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RKP RKP "Lambda-Ru(phen)2(dppz) complex" NON-POLYMER 76 50 . + +data_comp_RKP + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RKP RU RU RU RU 0.00 10.275 9.545 -0.181 +RKP C1 C1 C CR66 0 11.627 11.847 -0.924 +RKP N1 N1 N NRD6 0 10.736 11.007 1.163 +RKP C2 C2 C CR16 0 10.797 11.065 -2.910 +RKP N2 N2 N NRD6 0 10.742 11.057 -1.581 +RKP C3 C3 C CR16 0 11.658 11.868 -3.665 +RKP N3 N3 N NRD6 0 14.307 14.318 -1.547 +RKP C4 C4 C CR16 0 12.534 12.686 -3.009 +RKP N4 N4 N NRD6 0 14.281 14.286 1.278 +RKP C5 C5 C CR66 0 12.544 12.694 -1.610 +RKP N5 N5 N NRD6 0 10.584 7.921 1.141 +RKP C6 C6 C CR66 0 13.468 13.544 -0.863 +RKP C7 C7 C CR66 0 13.455 13.528 0.563 +RKP C8 C8 C CR66 0 12.515 12.659 1.269 +RKP N8 N8 N NRD6 0 8.246 9.076 1.461 +RKP C9 C9 C CR16 0 12.470 12.613 2.668 +RKP N9 N9 N NRD6 0 8.608 10.682 -1.007 +RKP C10 C10 C CR66 0 11.613 11.833 0.544 +RKP C11 C11 C CR16 0 11.573 11.784 3.283 +RKP C12 C12 C CR16 0 10.726 11.002 2.487 +RKP N12 N12 N NRD6 0 9.507 8.155 -1.651 +RKP C13 C13 C CR66 0 15.137 15.078 0.595 +RKP C14 C14 C CR16 0 16.045 15.913 1.302 +RKP C15 C15 C CR66 0 15.151 15.094 -0.832 +RKP C16 C16 C CR16 0 16.070 15.943 -1.505 +RKP C17 C17 C CR16 0 16.922 16.728 -0.791 +RKP C18 C18 C CR16 0 16.910 16.713 0.619 +RKP C19 C19 C CR66 0 9.839 7.463 2.160 +RKP C20 C20 C CR16 0 11.782 7.375 0.983 +RKP C21 C21 C CR16 0 12.282 6.339 1.786 +RKP C22 C22 C CR66 0 10.248 6.430 3.026 +RKP C23 C23 C CR16 0 9.370 6.009 4.072 +RKP C24 C24 C CR16 0 8.167 6.586 4.238 +RKP C25 C25 C CR66 0 7.724 7.640 3.372 +RKP C26 C26 C CR66 0 8.563 8.079 2.327 +RKP C27 C27 C CR16 0 6.142 9.256 2.639 +RKP C28 C28 C CR16 0 7.048 9.624 1.633 +RKP C29 C29 C CR66 0 7.862 9.927 -1.854 +RKP C30 C30 C CR16 0 8.164 11.902 -0.719 +RKP C31 C31 C CR16 0 6.978 12.444 -1.227 +RKP C32 C32 C CR66 0 6.656 10.400 -2.419 +RKP C33 C33 C CR16 0 5.917 9.563 -3.306 +RKP C34 C34 C CR16 0 6.348 8.335 -3.620 +RKP C35 C35 C CR66 0 7.566 7.814 -3.080 +RKP C36 C36 C CR66 0 8.335 8.600 -2.193 +RKP C37 C37 C CR16 0 9.202 6.092 -2.857 +RKP C38 C38 C CR16 0 9.905 6.936 -1.988 +RKP C41 C41 C CR16 0 11.513 5.871 2.802 +RKP C42 C42 C CR16 0 6.484 8.269 3.503 +RKP C43 C43 C CR16 0 6.232 11.692 -2.071 +RKP C44 C44 C CR16 0 8.040 6.534 -3.395 +RKP H2 H2 H H 0 10.190 10.517 -3.374 +RKP H3 H3 H H 0 11.632 11.843 -4.606 +RKP H4 H4 H H 0 13.130 13.226 -3.500 +RKP H9 H9 H H 0 13.048 13.146 3.187 +RKP H11 H11 H H 0 11.525 11.735 4.222 +RKP H12 H12 H H 0 10.115 10.436 2.920 +RKP H14 H14 H H 0 16.044 15.911 2.246 +RKP H16 H16 H H 0 16.086 15.960 -2.449 +RKP H17 H17 H H 0 17.530 17.289 -1.247 +RKP H18 H18 H H 0 17.508 17.264 1.097 +RKP H20 H20 H H 0 12.317 7.686 0.273 +RKP H21 H21 H H 0 13.135 5.976 1.621 +RKP H23 H23 H H 0 9.641 5.318 4.652 +RKP H24 H24 H H 0 7.603 6.296 4.934 +RKP H27 H27 H H 0 5.311 9.691 2.713 +RKP H28 H28 H H 0 6.792 10.307 1.050 +RKP H30 H30 H H 0 8.676 12.426 -0.127 +RKP H31 H31 H H 0 6.706 13.313 -0.986 +RKP H33 H33 H H 0 5.112 9.884 -3.677 +RKP H34 H34 H H 0 5.843 7.803 -4.211 +RKP H37 H37 H H 0 9.531 5.235 -3.062 +RKP H38 H38 H H 0 10.710 6.619 -1.621 +RKP H41 H41 H H 0 11.830 5.182 3.360 +RKP H42 H42 H H 0 5.890 8.005 4.183 +RKP H43 H43 H H 0 5.433 12.035 -2.431 +RKP H44 H44 H H 0 7.551 5.986 -3.984 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RKP C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKP N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKP C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKP N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RKP C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKP N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKP C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RKP C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RKP N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RKP N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RKP C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RKP C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKP C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RKP C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RKP C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RKP C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RKP C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RKP C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RKP C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RKP C23 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RKP C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RKP C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RKP C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RKP C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C28 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RKP C30 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP C31 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RKP C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RKP C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RKP C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RKP C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RKP C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RKP C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RKP C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RKP C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RKP C43 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RKP C44 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RKP H2 H(C[6a]C[6a]N[6a]) +RKP H3 H(C[6a]C[6a]2) +RKP H4 H(C[6a]C[6a,6a]C[6a]) +RKP H9 H(C[6a]C[6a,6a]C[6a]) +RKP H11 H(C[6a]C[6a]2) +RKP H12 H(C[6a]C[6a]N[6a]) +RKP H14 H(C[6a]C[6a,6a]C[6a]) +RKP H16 H(C[6a]C[6a,6a]C[6a]) +RKP H17 H(C[6a]C[6a]2) +RKP H18 H(C[6a]C[6a]2) +RKP H20 H(C[6a]C[6a]N[6a]) +RKP H21 H(C[6a]C[6a]2) +RKP H23 H(C[6a]C[6a,6a]C[6a]) +RKP H24 H(C[6a]C[6a,6a]C[6a]) +RKP H27 H(C[6a]C[6a]2) +RKP H28 H(C[6a]C[6a]N[6a]) +RKP H30 H(C[6a]C[6a]N[6a]) +RKP H31 H(C[6a]C[6a]2) +RKP H33 H(C[6a]C[6a,6a]C[6a]) +RKP H34 H(C[6a]C[6a,6a]C[6a]) +RKP H37 H(C[6a]C[6a]2) +RKP H38 H(C[6a]C[6a]N[6a]) +RKP H41 H(C[6a]C[6a,6a]C[6a]) +RKP H42 H(C[6a]C[6a,6a]C[6a]) +RKP H43 H(C[6a]C[6a,6a]C[6a]) +RKP H44 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RKP RU N1 SING n 2.07 0.06 2.07 0.06 +RKP RU N2 SING n 2.07 0.06 2.07 0.06 +RKP RU N5 SING n 2.07 0.06 2.07 0.06 +RKP RU N8 SING n 2.07 0.06 2.07 0.06 +RKP RU N9 SING n 2.07 0.06 2.07 0.06 +RKP RU N12 SING n 2.07 0.06 2.07 0.06 +RKP C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKP C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 +RKP C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 +RKP N1 C10 DOUBLE y 1.352 0.0100 1.352 0.0100 +RKP N1 C12 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C2 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C2 C3 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C3 C4 SINGLE y 1.369 0.0100 1.369 0.0100 +RKP N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKP N3 C15 SINGLE y 1.353 0.0100 1.353 0.0100 +RKP C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKP N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RKP N4 C13 SINGLE y 1.353 0.0100 1.353 0.0100 +RKP C5 C6 SINGLE y 1.460 0.0100 1.460 0.0100 +RKP N5 C19 DOUBLE y 1.358 0.0123 1.358 0.0123 +RKP N5 C20 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C6 C7 SINGLE y 1.425 0.0100 1.425 0.0100 +RKP C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RKP C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RKP C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RKP N8 C26 DOUBLE y 1.358 0.0123 1.358 0.0123 +RKP N8 C28 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C9 C11 SINGLE y 1.369 0.0100 1.369 0.0100 +RKP N9 C29 DOUBLE y 1.358 0.0123 1.358 0.0123 +RKP N9 C30 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C11 C12 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP N12 C36 DOUBLE y 1.358 0.0123 1.358 0.0123 +RKP N12 C38 SINGLE y 1.325 0.0104 1.325 0.0104 +RKP C13 C14 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKP C13 C15 SINGLE y 1.430 0.0100 1.430 0.0100 +RKP C14 C18 SINGLE y 1.361 0.0106 1.361 0.0106 +RKP C15 C16 DOUBLE y 1.422 0.0100 1.422 0.0100 +RKP C16 C17 SINGLE y 1.361 0.0106 1.361 0.0106 +RKP C17 C18 DOUBLE y 1.410 0.0124 1.410 0.0124 +RKP C19 C22 SINGLE y 1.411 0.0106 1.411 0.0106 +RKP C19 C26 SINGLE y 1.445 0.0118 1.445 0.0118 +RKP C20 C21 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C21 C41 SINGLE y 1.357 0.0130 1.357 0.0130 +RKP C22 C23 SINGLE y 1.430 0.0157 1.430 0.0157 +RKP C22 C41 DOUBLE y 1.402 0.0145 1.402 0.0145 +RKP C23 C24 DOUBLE y 1.341 0.0158 1.341 0.0158 +RKP C24 C25 SINGLE y 1.430 0.0157 1.430 0.0157 +RKP C25 C26 SINGLE y 1.411 0.0106 1.411 0.0106 +RKP C25 C42 DOUBLE y 1.402 0.0145 1.402 0.0145 +RKP C27 C28 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C27 C42 SINGLE y 1.357 0.0130 1.357 0.0130 +RKP C29 C32 SINGLE y 1.411 0.0106 1.411 0.0106 +RKP C29 C36 SINGLE y 1.445 0.0118 1.445 0.0118 +RKP C30 C31 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C31 C43 SINGLE y 1.357 0.0130 1.357 0.0130 +RKP C32 C33 SINGLE y 1.430 0.0157 1.430 0.0157 +RKP C32 C43 DOUBLE y 1.402 0.0145 1.402 0.0145 +RKP C33 C34 DOUBLE y 1.341 0.0158 1.341 0.0158 +RKP C34 C35 SINGLE y 1.430 0.0157 1.430 0.0157 +RKP C35 C36 SINGLE y 1.411 0.0106 1.411 0.0106 +RKP C35 C44 DOUBLE y 1.402 0.0145 1.402 0.0145 +RKP C37 C38 DOUBLE y 1.402 0.0103 1.402 0.0103 +RKP C37 C44 SINGLE y 1.357 0.0130 1.357 0.0130 +RKP C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C4 H4 SINGLE n 1.085 0.0150 0.943 0.0165 +RKP C9 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RKP C11 H11 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C14 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +RKP C16 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +RKP C17 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RKP C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +RKP C20 H20 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C21 H21 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C23 H23 SINGLE n 1.085 0.0150 0.942 0.0181 +RKP C24 H24 SINGLE n 1.085 0.0150 0.942 0.0181 +RKP C27 H27 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C28 H28 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C30 H30 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C31 H31 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C33 H33 SINGLE n 1.085 0.0150 0.942 0.0181 +RKP C34 H34 SINGLE n 1.085 0.0150 0.942 0.0181 +RKP C37 H37 SINGLE n 1.085 0.0150 0.941 0.0183 +RKP C38 H38 SINGLE n 1.085 0.0150 0.942 0.0200 +RKP C41 H41 SINGLE n 1.085 0.0150 0.941 0.0175 +RKP C42 H42 SINGLE n 1.085 0.0150 0.941 0.0175 +RKP C43 H43 SINGLE n 1.085 0.0150 0.941 0.0175 +RKP C44 H44 SINGLE n 1.085 0.0150 0.941 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RKP N2 C1 C5 122.586 1.50 +RKP N2 C1 C10 117.460 1.50 +RKP C5 C1 C10 119.954 1.50 +RKP C10 N1 C12 117.185 1.50 +RKP N2 C2 C3 124.071 1.50 +RKP N2 C2 H2 117.760 1.50 +RKP C3 C2 H2 118.169 1.50 +RKP C1 N2 C2 117.185 1.50 +RKP C2 C3 C4 118.678 1.50 +RKP C2 C3 H3 120.472 1.50 +RKP C4 C3 H3 120.851 1.50 +RKP C6 N3 C15 116.796 1.50 +RKP C3 C4 C5 119.240 1.50 +RKP C3 C4 H4 120.391 1.50 +RKP C5 C4 H4 120.369 1.50 +RKP C7 N4 C13 116.796 1.50 +RKP C1 C5 C4 118.239 1.50 +RKP C1 C5 C6 120.424 1.50 +RKP C4 C5 C6 121.337 1.50 +RKP C19 N5 C20 117.541 1.50 +RKP N3 C6 C5 118.567 1.50 +RKP N3 C6 C7 121.811 1.50 +RKP C5 C6 C7 119.623 1.50 +RKP N4 C7 C6 121.811 1.50 +RKP N4 C7 C8 118.567 1.50 +RKP C6 C7 C8 119.623 1.50 +RKP C7 C8 C9 121.337 1.50 +RKP C7 C8 C10 120.424 1.50 +RKP C9 C8 C10 118.239 1.50 +RKP C26 N8 C28 117.541 1.50 +RKP C8 C9 C11 119.240 1.50 +RKP C8 C9 H9 120.369 1.50 +RKP C11 C9 H9 120.391 1.50 +RKP C29 N9 C30 117.541 1.50 +RKP C1 C10 N1 117.460 1.50 +RKP C1 C10 C8 119.954 1.50 +RKP N1 C10 C8 122.586 1.50 +RKP C9 C11 C12 118.678 1.50 +RKP C9 C11 H11 120.850 1.50 +RKP C12 C11 H11 120.472 1.50 +RKP N1 C12 C11 124.071 1.50 +RKP N1 C12 H12 117.760 1.50 +RKP C11 C12 H12 118.169 1.50 +RKP C36 N12 C38 117.541 1.50 +RKP N4 C13 C14 119.544 1.50 +RKP N4 C13 C15 121.394 1.50 +RKP C14 C13 C15 119.062 1.50 +RKP C13 C14 C18 120.142 1.50 +RKP C13 C14 H14 119.652 1.53 +RKP C18 C14 H14 120.207 1.50 +RKP N3 C15 C13 121.394 1.50 +RKP N3 C15 C16 119.544 1.50 +RKP C13 C15 C16 119.062 1.50 +RKP C15 C16 C17 120.142 1.50 +RKP C15 C16 H16 119.652 1.53 +RKP C17 C16 H16 120.207 1.50 +RKP C16 C17 C18 120.796 1.50 +RKP C16 C17 H17 119.521 1.50 +RKP C18 C17 H17 119.683 1.50 +RKP C14 C18 C17 120.796 1.50 +RKP C14 C18 H18 119.521 1.50 +RKP C17 C18 H18 119.683 1.50 +RKP N5 C19 C22 122.294 1.50 +RKP N5 C19 C26 118.538 1.50 +RKP C22 C19 C26 119.168 1.50 +RKP N5 C20 C21 124.025 1.50 +RKP N5 C20 H20 117.783 1.50 +RKP C21 C20 H20 118.192 1.50 +RKP C20 C21 C41 118.847 1.50 +RKP C20 C21 H21 120.469 1.50 +RKP C41 C21 H21 120.684 1.50 +RKP C19 C22 C23 119.660 1.50 +RKP C19 C22 C41 117.387 1.50 +RKP C23 C22 C41 122.953 1.50 +RKP C22 C23 C24 121.167 1.50 +RKP C22 C23 H23 119.198 1.50 +RKP C24 C23 H23 119.635 1.50 +RKP C23 C24 C25 121.167 1.50 +RKP C23 C24 H24 119.635 1.50 +RKP C25 C24 H24 119.198 1.50 +RKP C24 C25 C26 119.660 1.50 +RKP C24 C25 C42 122.953 1.50 +RKP C26 C25 C42 117.387 1.50 +RKP N8 C26 C19 118.538 1.50 +RKP N8 C26 C25 122.294 1.50 +RKP C19 C26 C25 119.168 1.50 +RKP C28 C27 C42 118.847 1.50 +RKP C28 C27 H27 120.469 1.50 +RKP C42 C27 H27 120.684 1.50 +RKP N8 C28 C27 124.025 1.50 +RKP N8 C28 H28 117.783 1.50 +RKP C27 C28 H28 118.192 1.50 +RKP N9 C29 C32 122.294 1.50 +RKP N9 C29 C36 118.538 1.50 +RKP C32 C29 C36 119.168 1.50 +RKP N9 C30 C31 124.025 1.50 +RKP N9 C30 H30 117.783 1.50 +RKP C31 C30 H30 118.192 1.50 +RKP C30 C31 C43 118.847 1.50 +RKP C30 C31 H31 120.469 1.50 +RKP C43 C31 H31 120.684 1.50 +RKP C29 C32 C33 119.660 1.50 +RKP C29 C32 C43 117.387 1.50 +RKP C33 C32 C43 122.953 1.50 +RKP C32 C33 C34 121.167 1.50 +RKP C32 C33 H33 119.198 1.50 +RKP C34 C33 H33 119.635 1.50 +RKP C33 C34 C35 121.167 1.50 +RKP C33 C34 H34 119.635 1.50 +RKP C35 C34 H34 119.198 1.50 +RKP C34 C35 C36 119.660 1.50 +RKP C34 C35 C44 122.953 1.50 +RKP C36 C35 C44 117.387 1.50 +RKP N12 C36 C29 118.538 1.50 +RKP N12 C36 C35 122.294 1.50 +RKP C29 C36 C35 119.168 1.50 +RKP C38 C37 C44 118.847 1.50 +RKP C38 C37 H37 120.469 1.50 +RKP C44 C37 H37 120.684 1.50 +RKP N12 C38 C37 124.025 1.50 +RKP N12 C38 H38 117.783 1.50 +RKP C37 C38 H38 118.192 1.50 +RKP C21 C41 C22 119.906 1.50 +RKP C21 C41 H41 120.215 1.50 +RKP C22 C41 H41 119.879 1.50 +RKP C25 C42 C27 119.906 1.50 +RKP C25 C42 H42 119.879 1.50 +RKP C27 C42 H42 120.215 1.50 +RKP C31 C43 C32 119.906 1.50 +RKP C31 C43 H43 120.215 1.50 +RKP C32 C43 H43 119.879 1.50 +RKP C35 C44 C37 119.906 1.50 +RKP C35 C44 H44 119.879 1.50 +RKP C37 C44 H44 120.215 1.50 +RKP N2 RU N9 90.003 2.689 +RKP N2 RU N12 90.003 2.689 +RKP N2 RU N8 90.003 2.689 +RKP N2 RU N1 90.003 2.689 +RKP N2 RU N5 180.0 3.121 +RKP N9 RU N12 90.003 2.689 +RKP N9 RU N8 180.0 3.121 +RKP N9 RU N1 90.003 2.689 +RKP N9 RU N5 90.003 2.689 +RKP N12 RU N8 90.003 2.689 +RKP N12 RU N1 180.0 3.121 +RKP N12 RU N5 90.003 2.689 +RKP N8 RU N1 90.003 2.689 +RKP N8 RU N5 90.003 2.689 +RKP N1 RU N5 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RKP const_177 C5 C1 C10 C8 0.000 0.0 1 +RKP const_180 N2 C1 C10 N1 0.000 0.0 1 +RKP const_99 C5 C1 N2 C2 0.000 0.0 1 +RKP const_19 N2 C1 C5 C4 0.000 0.0 1 +RKP const_22 C10 C1 C5 C6 0.000 0.0 1 +RKP const_27 N3 C6 C7 N4 0.000 0.0 1 +RKP const_30 C5 C6 C7 C8 0.000 0.0 1 +RKP const_31 C6 C7 C8 C10 0.000 0.0 1 +RKP const_34 N4 C7 C8 C9 0.000 0.0 1 +RKP const_sp2_sp2_7 C10 C8 C9 C11 0.000 0.0 1 +RKP const_10 C7 C8 C9 H9 0.000 0.0 1 +RKP const_sp2_sp2_3 C1 C10 C8 C7 0.000 0.0 1 +RKP const_sp2_sp2_6 N1 C10 C8 C9 0.000 0.0 1 +RKP const_115 C25 C26 N8 C28 0.000 0.0 1 +RKP const_187 C27 C28 N8 C26 0.000 0.0 1 +RKP const_11 C12 C11 C9 C8 0.000 0.0 1 +RKP const_14 H11 C11 C9 H9 0.000 0.0 1 +RKP const_129 C32 C29 N9 C30 0.000 0.0 1 +RKP const_189 C31 C30 N9 C29 0.000 0.0 1 +RKP const_15 C9 C11 C12 N1 0.000 0.0 1 +RKP const_18 H11 C11 C12 H12 0.000 0.0 1 +RKP const_163 C35 C36 N12 C38 0.000 0.0 1 +RKP const_191 C37 C38 N12 C36 0.000 0.0 1 +RKP const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 +RKP const_181 C11 C12 N1 C10 0.000 0.0 1 +RKP const_35 C15 C13 C14 C18 0.000 0.0 1 +RKP const_38 N4 C13 C14 H14 0.000 0.0 1 +RKP const_61 N4 C13 C15 N3 0.000 0.0 1 +RKP const_64 C14 C13 C15 C16 0.000 0.0 1 +RKP const_39 C13 C14 C18 C17 0.000 0.0 1 +RKP const_42 H14 C14 C18 H18 0.000 0.0 1 +RKP const_51 C13 C15 C16 C17 0.000 0.0 1 +RKP const_54 N3 C15 C16 H16 0.000 0.0 1 +RKP const_47 C15 C16 C17 C18 0.000 0.0 1 +RKP const_50 H16 C16 C17 H17 0.000 0.0 1 +RKP const_43 C16 C17 C18 C14 0.000 0.0 1 +RKP const_46 H17 C17 C18 H18 0.000 0.0 1 +RKP const_67 N5 C19 C22 C41 0.000 0.0 1 +RKP const_70 C26 C19 C22 C23 0.000 0.0 1 +RKP const_193 C22 C19 C26 C25 0.000 0.0 1 +RKP const_196 N5 C19 C26 N8 0.000 0.0 1 +RKP const_79 N5 C20 C21 C41 0.000 0.0 1 +RKP const_82 H20 C20 C21 H21 0.000 0.0 1 +RKP const_75 C20 C21 C41 C22 0.000 0.0 1 +RKP const_78 H21 C21 C41 H41 0.000 0.0 1 +RKP const_83 C19 C22 C23 C24 0.000 0.0 1 +RKP const_86 C41 C22 C23 H23 0.000 0.0 1 +RKP const_71 C19 C22 C41 C21 0.000 0.0 1 +RKP const_74 C23 C22 C41 H41 0.000 0.0 1 +RKP const_101 C3 C2 N2 C1 0.000 0.0 1 +RKP const_103 N2 C2 C3 C4 0.000 0.0 1 +RKP const_106 H2 C2 C3 H3 0.000 0.0 1 +RKP const_87 C22 C23 C24 C25 0.000 0.0 1 +RKP const_90 H23 C23 C24 H24 0.000 0.0 1 +RKP const_91 C23 C24 C25 C26 0.000 0.0 1 +RKP const_94 H24 C24 C25 C42 0.000 0.0 1 +RKP const_95 C24 C25 C26 C19 0.000 0.0 1 +RKP const_98 C42 C25 C26 N8 0.000 0.0 1 +RKP const_117 C26 C25 C42 C27 0.000 0.0 1 +RKP const_120 C24 C25 C42 H42 0.000 0.0 1 +RKP const_125 C42 C27 C28 N8 0.000 0.0 1 +RKP const_128 H27 C27 C28 H28 0.000 0.0 1 +RKP const_121 C28 C27 C42 C25 0.000 0.0 1 +RKP const_124 H27 C27 C42 H42 0.000 0.0 1 +RKP const_131 N9 C29 C32 C43 0.000 0.0 1 +RKP const_134 C36 C29 C32 C33 0.000 0.0 1 +RKP const_197 C32 C29 C36 C35 0.000 0.0 1 +RKP const_200 N9 C29 C36 N12 0.000 0.0 1 +RKP const_143 N9 C30 C31 C43 0.000 0.0 1 +RKP const_146 H30 C30 C31 H31 0.000 0.0 1 +RKP const_139 C30 C31 C43 C32 0.000 0.0 1 +RKP const_142 H31 C31 C43 H43 0.000 0.0 1 +RKP const_147 C29 C32 C33 C34 0.000 0.0 1 +RKP const_150 C43 C32 C33 H33 0.000 0.0 1 +RKP const_135 C29 C32 C43 C31 0.000 0.0 1 +RKP const_138 C33 C32 C43 H43 0.000 0.0 1 +RKP const_151 C32 C33 C34 C35 0.000 0.0 1 +RKP const_154 H33 C33 C34 H34 0.000 0.0 1 +RKP const_155 C33 C34 C35 C36 0.000 0.0 1 +RKP const_158 H34 C34 C35 C44 0.000 0.0 1 +RKP const_159 C34 C35 C36 C29 0.000 0.0 1 +RKP const_162 C44 C35 C36 N12 0.000 0.0 1 +RKP const_165 C36 C35 C44 C37 0.000 0.0 1 +RKP const_168 C34 C35 C44 H44 0.000 0.0 1 +RKP const_173 C44 C37 C38 N12 0.000 0.0 1 +RKP const_176 H37 C37 C38 H38 0.000 0.0 1 +RKP const_169 C38 C37 C44 C35 0.000 0.0 1 +RKP const_172 H37 C37 C44 H44 0.000 0.0 1 +RKP const_107 C2 C3 C4 C5 0.000 0.0 1 +RKP const_110 H3 C3 C4 H4 0.000 0.0 1 +RKP const_55 C7 C6 N3 C15 0.000 0.0 1 +RKP const_183 C13 C15 N3 C6 0.000 0.0 1 +RKP const_111 C3 C4 C5 C1 0.000 0.0 1 +RKP const_114 H4 C4 C5 C6 0.000 0.0 1 +RKP const_57 C6 C7 N4 C13 0.000 0.0 1 +RKP const_59 C15 C13 N4 C7 0.000 0.0 1 +RKP const_23 C1 C5 C6 C7 0.000 0.0 1 +RKP const_26 C4 C5 C6 N3 0.000 0.0 1 +RKP const_65 C22 C19 N5 C20 0.000 0.0 1 +RKP const_185 C21 C20 N5 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RKP plan-1 C1 0.020 +RKP plan-1 C10 0.020 +RKP plan-1 C4 0.020 +RKP plan-1 C5 0.020 +RKP plan-1 C6 0.020 +RKP plan-1 C7 0.020 +RKP plan-1 C8 0.020 +RKP plan-1 C9 0.020 +RKP plan-1 N1 0.020 +RKP plan-1 N2 0.020 +RKP plan-1 N3 0.020 +RKP plan-1 N4 0.020 +RKP plan-2 C1 0.020 +RKP plan-2 C10 0.020 +RKP plan-2 C2 0.020 +RKP plan-2 C3 0.020 +RKP plan-2 C4 0.020 +RKP plan-2 C5 0.020 +RKP plan-2 C6 0.020 +RKP plan-2 H2 0.020 +RKP plan-2 H3 0.020 +RKP plan-2 H4 0.020 +RKP plan-2 N2 0.020 +RKP plan-3 C13 0.020 +RKP plan-3 C14 0.020 +RKP plan-3 C15 0.020 +RKP plan-3 C16 0.020 +RKP plan-3 C5 0.020 +RKP plan-3 C6 0.020 +RKP plan-3 C7 0.020 +RKP plan-3 C8 0.020 +RKP plan-3 N3 0.020 +RKP plan-3 N4 0.020 +RKP plan-4 C1 0.020 +RKP plan-4 C10 0.020 +RKP plan-4 C11 0.020 +RKP plan-4 C12 0.020 +RKP plan-4 C7 0.020 +RKP plan-4 C8 0.020 +RKP plan-4 C9 0.020 +RKP plan-4 H11 0.020 +RKP plan-4 H12 0.020 +RKP plan-4 H9 0.020 +RKP plan-4 N1 0.020 +RKP plan-5 C19 0.020 +RKP plan-5 C24 0.020 +RKP plan-5 C25 0.020 +RKP plan-5 C26 0.020 +RKP plan-5 C27 0.020 +RKP plan-5 C28 0.020 +RKP plan-5 C42 0.020 +RKP plan-5 H27 0.020 +RKP plan-5 H28 0.020 +RKP plan-5 H42 0.020 +RKP plan-5 N8 0.020 +RKP plan-6 C29 0.020 +RKP plan-6 C30 0.020 +RKP plan-6 C31 0.020 +RKP plan-6 C32 0.020 +RKP plan-6 C33 0.020 +RKP plan-6 C36 0.020 +RKP plan-6 C43 0.020 +RKP plan-6 H30 0.020 +RKP plan-6 H31 0.020 +RKP plan-6 H43 0.020 +RKP plan-6 N9 0.020 +RKP plan-7 C29 0.020 +RKP plan-7 C34 0.020 +RKP plan-7 C35 0.020 +RKP plan-7 C36 0.020 +RKP plan-7 C37 0.020 +RKP plan-7 C38 0.020 +RKP plan-7 C44 0.020 +RKP plan-7 H37 0.020 +RKP plan-7 H38 0.020 +RKP plan-7 H44 0.020 +RKP plan-7 N12 0.020 +RKP plan-8 C13 0.020 +RKP plan-8 C14 0.020 +RKP plan-8 C15 0.020 +RKP plan-8 C16 0.020 +RKP plan-8 C17 0.020 +RKP plan-8 C18 0.020 +RKP plan-8 H14 0.020 +RKP plan-8 H16 0.020 +RKP plan-8 H17 0.020 +RKP plan-8 H18 0.020 +RKP plan-8 N3 0.020 +RKP plan-8 N4 0.020 +RKP plan-9 C19 0.020 +RKP plan-9 C20 0.020 +RKP plan-9 C21 0.020 +RKP plan-9 C22 0.020 +RKP plan-9 C23 0.020 +RKP plan-9 C26 0.020 +RKP plan-9 C41 0.020 +RKP plan-9 H20 0.020 +RKP plan-9 H21 0.020 +RKP plan-9 H41 0.020 +RKP plan-9 N5 0.020 +RKP plan-10 C19 0.020 +RKP plan-10 C22 0.020 +RKP plan-10 C23 0.020 +RKP plan-10 C24 0.020 +RKP plan-10 C25 0.020 +RKP plan-10 C26 0.020 +RKP plan-10 C41 0.020 +RKP plan-10 C42 0.020 +RKP plan-10 H23 0.020 +RKP plan-10 H24 0.020 +RKP plan-10 N5 0.020 +RKP plan-10 N8 0.020 +RKP plan-11 C29 0.020 +RKP plan-11 C32 0.020 +RKP plan-11 C33 0.020 +RKP plan-11 C34 0.020 +RKP plan-11 C35 0.020 +RKP plan-11 C36 0.020 +RKP plan-11 C43 0.020 +RKP plan-11 C44 0.020 +RKP plan-11 H33 0.020 +RKP plan-11 H34 0.020 +RKP plan-11 N12 0.020 +RKP plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RKP ring-1 C1 YES +RKP ring-1 C5 YES +RKP ring-1 C6 YES +RKP ring-1 C7 YES +RKP ring-1 C8 YES +RKP ring-1 C10 YES +RKP ring-2 C1 YES +RKP ring-2 C2 YES +RKP ring-2 N2 YES +RKP ring-2 C3 YES +RKP ring-2 C4 YES +RKP ring-2 C5 YES +RKP ring-3 N3 YES +RKP ring-3 N4 YES +RKP ring-3 C6 YES +RKP ring-3 C7 YES +RKP ring-3 C13 YES +RKP ring-3 C15 YES +RKP ring-4 N1 YES +RKP ring-4 C8 YES +RKP ring-4 C9 YES +RKP ring-4 C10 YES +RKP ring-4 C11 YES +RKP ring-4 C12 YES +RKP ring-5 N8 YES +RKP ring-5 C25 YES +RKP ring-5 C26 YES +RKP ring-5 C27 YES +RKP ring-5 C28 YES +RKP ring-5 C42 YES +RKP ring-6 N9 YES +RKP ring-6 C29 YES +RKP ring-6 C30 YES +RKP ring-6 C31 YES +RKP ring-6 C32 YES +RKP ring-6 C43 YES +RKP ring-7 N12 YES +RKP ring-7 C35 YES +RKP ring-7 C36 YES +RKP ring-7 C37 YES +RKP ring-7 C38 YES +RKP ring-7 C44 YES +RKP ring-8 C13 YES +RKP ring-8 C14 YES +RKP ring-8 C15 YES +RKP ring-8 C16 YES +RKP ring-8 C17 YES +RKP ring-8 C18 YES +RKP ring-9 N5 YES +RKP ring-9 C19 YES +RKP ring-9 C20 YES +RKP ring-9 C21 YES +RKP ring-9 C22 YES +RKP ring-9 C41 YES +RKP ring-10 C19 YES +RKP ring-10 C22 YES +RKP ring-10 C23 YES +RKP ring-10 C24 YES +RKP ring-10 C25 YES +RKP ring-10 C26 YES +RKP ring-11 C29 YES +RKP ring-11 C32 YES +RKP ring-11 C33 YES +RKP ring-11 C34 YES +RKP ring-11 C35 YES +RKP ring-11 C36 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RKP acedrg 288 "dictionary generator" +RKP acedrg_database 12 "data source" +RKP rdkit 2019.09.1 "Chemoinformatics tool" +RKP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RKP servalcat 0.4.62 'optimization tool' diff --git a/r/RML.cif b/r/RML.cif new file mode 100644 index 0000000000..b95decadd0 --- /dev/null +++ b/r/RML.cif @@ -0,0 +1,769 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RML RML . NON-POLYMER 78 52 . + +data_comp_RML + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RML RU RU RU RU 0.00 -0.545 -27.450 11.906 +RML C53 C53 C CH3 0 8.282 -23.634 17.823 +RML C17 C17 C CR6 0 7.536 -24.585 16.912 +RML C18 C18 C CR6 0 8.159 -25.770 16.377 +RML C52 C52 C CH3 0 9.591 -26.136 16.703 +RML C14 C14 C CR16 0 7.429 -26.600 15.557 +RML C16 C16 C CR16 0 6.229 -24.307 16.583 +RML C15 C15 C CR66 0 5.472 -25.150 15.738 +RML N3 N3 N NRD6 0 4.189 -24.838 15.441 +RML C13 C13 C CR66 0 6.086 -26.323 15.212 +RML N4 N4 N NRD6 0 5.407 -27.165 14.398 +RML C7 C7 C CR66 0 4.147 -26.848 14.113 +RML C6 C6 C CR66 0 3.531 -25.673 14.639 +RML C5 C5 C CR66 0 2.143 -25.365 14.298 +RML C4 C4 C CR16 0 1.503 -24.222 14.794 +RML C3 C3 C CR16 0 0.203 -23.978 14.445 +RML C2 C2 C CR16 0 -0.448 -24.885 13.599 +RML C8 C8 C CR66 0 3.385 -27.736 13.236 +RML C10 C10 C CR66 0 2.035 -27.437 12.904 +RML C1 C1 C CR66 0 1.402 -26.228 13.445 +RML N2 N2 N NRD6 0 0.115 -25.978 13.106 +RML N1 N1 N NRD6 0 1.296 -28.233 12.095 +RML C12 C12 C CR16 0 1.876 -29.322 11.612 +RML C11 C11 C CR16 0 3.198 -29.697 11.884 +RML C9 C9 C CR16 0 3.952 -28.898 12.699 +RML N8 N8 N NRD6 0 -1.141 -28.944 10.658 +RML C28 C28 C CR16 0 -1.695 -30.144 10.768 +RML C27 C27 C CR16 0 -1.961 -30.944 9.654 +RML N7 N7 N NRD6 0 -1.680 -30.559 8.432 +RML C26 C26 C CR66 0 -0.833 -28.506 9.410 +RML C25 C25 C CR66 0 -1.106 -29.325 8.272 +RML C24 C24 C CR16 0 -0.777 -28.852 6.965 +RML C23 C23 C CR16 0 -0.213 -27.645 6.780 +RML C22 C22 C CR66 0 0.080 -26.787 7.883 +RML N6 N6 N NRD6 0 0.655 -25.562 7.667 +RML C19 C19 C CR66 0 -0.228 -27.211 9.211 +RML N5 N5 N NRD6 0 0.046 -26.404 10.268 +RML C20 C20 C CR16 0 0.602 -25.228 10.015 +RML C21 C21 C CR16 0 0.903 -24.813 8.715 +RML N12 N12 N NRD6 0 -2.404 -26.633 11.788 +RML C38 C38 C CR16 0 -3.040 -25.767 11.011 +RML C37 C37 C CR16 0 -4.400 -25.488 11.167 +RML N11 N11 N NRD6 0 -5.131 -26.066 12.090 +RML C36 C36 C CR66 0 -3.124 -27.254 12.757 +RML C29 C29 C CR66 0 -2.500 -28.209 13.641 +RML N9 N9 N NRD6 0 -1.181 -28.506 13.520 +RML C30 C30 C CR16 0 -0.671 -29.392 14.365 +RML C31 C31 C CR16 0 -1.446 -30.010 15.350 +RML C35 C35 C CR66 0 -4.514 -26.969 12.916 +RML C34 C34 C CR16 0 -5.260 -27.629 13.940 +RML C33 C33 C CR16 0 -4.678 -28.520 14.763 +RML C32 C32 C CR66 0 -3.291 -28.841 14.648 +RML N10 N10 N NRD6 0 -2.723 -29.752 15.500 +RML H1 H1 H H 0 7.724 -22.866 18.037 +RML H2 H2 H H 0 9.087 -23.316 17.381 +RML H3 H3 H H 0 8.521 -24.088 18.648 +RML H4 H4 H H 0 10.184 -25.409 16.449 +RML H5 H5 H H 0 9.853 -26.937 16.217 +RML H6 H6 H H 0 9.676 -26.307 17.656 +RML H7 H7 H H 0 7.834 -27.379 15.206 +RML H8 H8 H H 0 5.818 -23.529 16.930 +RML H9 H9 H H 0 1.957 -23.623 15.361 +RML H10 H10 H H 0 -0.247 -23.217 14.765 +RML H11 H11 H H 0 -1.342 -24.707 13.366 +RML H12 H12 H H 0 1.367 -29.879 11.050 +RML H13 H13 H H 0 3.557 -30.483 11.512 +RML H14 H14 H H 0 4.843 -29.135 12.893 +RML H15 H15 H H 0 -1.918 -30.469 11.633 +RML H16 H16 H H 0 -2.360 -31.798 9.785 +RML H17 H17 H H 0 -0.959 -29.398 6.217 +RML H18 H18 H H 0 -0.007 -27.359 5.905 +RML H19 H19 H H 0 0.801 -24.648 10.742 +RML H20 H20 H H 0 1.302 -23.960 8.584 +RML H21 H21 H H 0 -2.553 -25.321 10.326 +RML H22 H22 H H 0 -4.811 -24.859 10.584 +RML H23 H23 H H 0 0.251 -29.614 14.297 +RML H24 H24 H H 0 -1.035 -30.640 15.932 +RML H25 H25 H H 0 -6.177 -27.437 14.039 +RML H26 H26 H H 0 -5.195 -28.940 15.430 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RML C53 C(C[6a]C[6a]2)(H)3 +RML C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +RML C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +RML C52 C(C[6a]C[6a]2)(H)3 +RML C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|C<3>} +RML C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|C<4>,1|N<2>,2|C<3>} +RML C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +RML N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RML C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>} +RML N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RML C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RML C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RML C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RML C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RML C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RML C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RML C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RML C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RML C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RML N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RML N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RML C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RML C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RML C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RML N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RML C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RML C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RML C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RML C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RML C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RML C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RML N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RML C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RML N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RML C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RML C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RML C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RML C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +RML N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +RML C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +RML C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RML C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RML C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +RML C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +RML N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RML H1 H(CC[6a]HH) +RML H2 H(CC[6a]HH) +RML H3 H(CC[6a]HH) +RML H4 H(CC[6a]HH) +RML H5 H(CC[6a]HH) +RML H6 H(CC[6a]HH) +RML H7 H(C[6a]C[6a,6a]C[6a]) +RML H8 H(C[6a]C[6a,6a]C[6a]) +RML H9 H(C[6a]C[6a,6a]C[6a]) +RML H10 H(C[6a]C[6a]2) +RML H11 H(C[6a]C[6a]N[6a]) +RML H12 H(C[6a]C[6a]N[6a]) +RML H13 H(C[6a]C[6a]2) +RML H14 H(C[6a]C[6a,6a]C[6a]) +RML H15 H(C[6a]C[6a]N[6a]) +RML H16 H(C[6a]C[6a]N[6a]) +RML H17 H(C[6a]C[6a,6a]C[6a]) +RML H18 H(C[6a]C[6a,6a]C[6a]) +RML H19 H(C[6a]C[6a]N[6a]) +RML H20 H(C[6a]C[6a]N[6a]) +RML H21 H(C[6a]C[6a]N[6a]) +RML H22 H(C[6a]C[6a]N[6a]) +RML H23 H(C[6a]C[6a]N[6a]) +RML H24 H(C[6a]C[6a]N[6a]) +RML H25 H(C[6a]C[6a,6a]C[6a]) +RML H26 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RML N5 RU SING n 2.07 0.06 2.07 0.06 +RML N8 RU SING n 2.07 0.06 2.07 0.06 +RML N12 RU SING n 2.07 0.06 2.07 0.06 +RML RU N1 SING n 2.07 0.06 2.07 0.06 +RML RU N2 SING n 2.07 0.06 2.07 0.06 +RML RU N9 SING n 2.07 0.06 2.07 0.06 +RML C24 C23 DOUBLE y 1.343 0.0100 1.343 0.0100 +RML C23 C22 SINGLE y 1.427 0.0100 1.427 0.0100 +RML C25 C24 SINGLE y 1.427 0.0100 1.427 0.0100 +RML C22 N6 SINGLE y 1.370 0.0100 1.370 0.0100 +RML N6 C21 DOUBLE y 1.312 0.0100 1.312 0.0100 +RML C22 C19 DOUBLE y 1.433 0.0200 1.433 0.0200 +RML N7 C25 DOUBLE y 1.370 0.0100 1.370 0.0100 +RML C26 C25 SINGLE y 1.433 0.0200 1.433 0.0200 +RML C27 N7 SINGLE y 1.312 0.0100 1.312 0.0100 +RML C20 C21 SINGLE y 1.397 0.0157 1.397 0.0157 +RML C26 C19 SINGLE y 1.446 0.0200 1.446 0.0200 +RML C19 N5 SINGLE y 1.357 0.0106 1.357 0.0106 +RML N8 C26 DOUBLE y 1.357 0.0106 1.357 0.0106 +RML C28 C27 DOUBLE y 1.397 0.0157 1.397 0.0157 +RML N5 C20 DOUBLE y 1.326 0.0100 1.326 0.0100 +RML N8 C28 SINGLE y 1.326 0.0100 1.326 0.0100 +RML C38 C37 SINGLE y 1.397 0.0157 1.397 0.0157 +RML N12 C38 DOUBLE y 1.326 0.0100 1.326 0.0100 +RML C37 N11 DOUBLE y 1.312 0.0100 1.312 0.0100 +RML N1 C12 SINGLE y 1.325 0.0104 1.325 0.0104 +RML C12 C11 DOUBLE y 1.402 0.0103 1.402 0.0103 +RML N12 C36 SINGLE y 1.357 0.0106 1.357 0.0106 +RML C10 N1 DOUBLE y 1.352 0.0100 1.352 0.0100 +RML C11 C9 SINGLE y 1.369 0.0100 1.369 0.0100 +RML N11 C35 SINGLE y 1.370 0.0100 1.370 0.0100 +RML C36 C35 DOUBLE y 1.433 0.0200 1.433 0.0200 +RML C36 C29 SINGLE y 1.446 0.0200 1.446 0.0200 +RML C8 C9 DOUBLE y 1.398 0.0100 1.398 0.0100 +RML C8 C10 SINGLE y 1.416 0.0200 1.416 0.0200 +RML C10 C1 SINGLE y 1.452 0.0200 1.452 0.0200 +RML C35 C34 SINGLE y 1.427 0.0100 1.427 0.0100 +RML C2 N2 DOUBLE y 1.325 0.0104 1.325 0.0104 +RML C1 N2 SINGLE y 1.352 0.0100 1.352 0.0100 +RML C3 C2 SINGLE y 1.402 0.0103 1.402 0.0103 +RML C7 C8 SINGLE y 1.460 0.0100 1.460 0.0100 +RML C5 C1 DOUBLE y 1.416 0.0200 1.416 0.0200 +RML C29 N9 DOUBLE y 1.357 0.0106 1.357 0.0106 +RML N9 C30 SINGLE y 1.326 0.0100 1.326 0.0100 +RML C29 C32 SINGLE y 1.433 0.0200 1.433 0.0200 +RML C34 C33 DOUBLE y 1.343 0.0100 1.343 0.0100 +RML C4 C3 DOUBLE y 1.369 0.0100 1.369 0.0100 +RML N4 C7 DOUBLE y 1.329 0.0100 1.329 0.0100 +RML C7 C6 SINGLE y 1.425 0.0100 1.425 0.0100 +RML C30 C31 DOUBLE y 1.397 0.0157 1.397 0.0157 +RML C5 C4 SINGLE y 1.398 0.0100 1.398 0.0100 +RML C6 C5 SINGLE y 1.460 0.0100 1.460 0.0100 +RML C13 N4 SINGLE y 1.355 0.0100 1.355 0.0100 +RML N3 C6 DOUBLE y 1.329 0.0100 1.329 0.0100 +RML C33 C32 SINGLE y 1.427 0.0100 1.427 0.0100 +RML C32 N10 DOUBLE y 1.370 0.0100 1.370 0.0100 +RML C31 N10 SINGLE y 1.312 0.0100 1.312 0.0100 +RML C14 C13 DOUBLE y 1.415 0.0100 1.415 0.0100 +RML C15 C13 SINGLE y 1.430 0.0103 1.430 0.0103 +RML C15 N3 SINGLE y 1.355 0.0100 1.355 0.0100 +RML C18 C14 SINGLE y 1.373 0.0100 1.373 0.0100 +RML C16 C15 DOUBLE y 1.415 0.0100 1.415 0.0100 +RML C18 C52 SINGLE n 1.507 0.0100 1.507 0.0100 +RML C17 C18 DOUBLE y 1.433 0.0100 1.433 0.0100 +RML C17 C16 SINGLE y 1.373 0.0100 1.373 0.0100 +RML C53 C17 SINGLE n 1.507 0.0100 1.507 0.0100 +RML C53 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C53 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C53 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C52 H4 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C52 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C52 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +RML C14 H7 SINGLE n 1.085 0.0150 0.946 0.0100 +RML C16 H8 SINGLE n 1.085 0.0150 0.946 0.0100 +RML C4 H9 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C3 H10 SINGLE n 1.085 0.0150 0.941 0.0183 +RML C2 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +RML C12 H12 SINGLE n 1.085 0.0150 0.942 0.0200 +RML C11 H13 SINGLE n 1.085 0.0150 0.941 0.0183 +RML C9 H14 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C28 H15 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C27 H16 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C24 H17 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C23 H18 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C20 H19 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C21 H20 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C38 H21 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C37 H22 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C30 H23 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C31 H24 SINGLE n 1.085 0.0150 0.951 0.0200 +RML C34 H25 SINGLE n 1.085 0.0150 0.943 0.0165 +RML C33 H26 SINGLE n 1.085 0.0150 0.943 0.0165 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RML C17 C53 H1 109.566 1.50 +RML C17 C53 H2 109.566 1.50 +RML C17 C53 H3 109.566 1.50 +RML H1 C53 H2 109.334 1.91 +RML H1 C53 H3 109.334 1.91 +RML H2 C53 H3 109.334 1.91 +RML C18 C17 C16 119.373 1.50 +RML C18 C17 C53 120.604 1.50 +RML C16 C17 C53 120.023 1.50 +RML C14 C18 C52 120.023 1.50 +RML C14 C18 C17 119.373 1.50 +RML C52 C18 C17 120.604 1.50 +RML C18 C52 H4 109.566 1.50 +RML C18 C52 H5 109.566 1.50 +RML C18 C52 H6 109.566 1.50 +RML H4 C52 H5 109.334 1.91 +RML H4 C52 H6 109.334 1.91 +RML H5 C52 H6 109.334 1.91 +RML C13 C14 C18 121.666 1.50 +RML C13 C14 H7 118.960 1.63 +RML C18 C14 H7 119.374 1.50 +RML C15 C16 C17 121.666 1.50 +RML C15 C16 H8 118.960 1.63 +RML C17 C16 H8 119.374 1.50 +RML C13 C15 N3 121.385 1.50 +RML C13 C15 C16 118.961 1.50 +RML N3 C15 C16 119.654 1.50 +RML C6 N3 C15 116.796 1.50 +RML N4 C13 C14 119.645 1.50 +RML N4 C13 C15 121.394 1.50 +RML C14 C13 C15 118.961 1.50 +RML C7 N4 C13 116.796 1.50 +RML C8 C7 N4 118.567 1.50 +RML C8 C7 C6 119.623 1.50 +RML N4 C7 C6 121.811 1.50 +RML C7 C6 C5 119.623 1.50 +RML C7 C6 N3 121.811 1.50 +RML C5 C6 N3 118.567 1.50 +RML C1 C5 C4 118.239 1.50 +RML C1 C5 C6 120.424 1.50 +RML C4 C5 C6 121.337 1.50 +RML C3 C4 C5 119.240 1.50 +RML C3 C4 H9 120.391 1.50 +RML C5 C4 H9 120.369 1.50 +RML C2 C3 C4 118.678 1.50 +RML C2 C3 H10 120.472 1.50 +RML C4 C3 H10 120.850 1.50 +RML N2 C2 C3 124.071 1.50 +RML N2 C2 H11 117.760 1.50 +RML C3 C2 H11 118.169 1.50 +RML C9 C8 C10 118.239 1.50 +RML C9 C8 C7 121.337 1.50 +RML C10 C8 C7 120.424 1.50 +RML N1 C10 C8 122.586 1.50 +RML N1 C10 C1 117.460 1.50 +RML C8 C10 C1 119.954 1.50 +RML C10 C1 N2 117.460 1.50 +RML C10 C1 C5 119.954 1.50 +RML N2 C1 C5 122.586 1.50 +RML C2 N2 C1 117.185 1.50 +RML C12 N1 C10 117.185 1.50 +RML N1 C12 C11 124.071 1.50 +RML N1 C12 H12 117.760 1.50 +RML C11 C12 H12 118.169 1.50 +RML C12 C11 C9 118.678 1.50 +RML C12 C11 H13 120.472 1.50 +RML C9 C11 H13 120.850 1.50 +RML C11 C9 C8 119.240 1.50 +RML C11 C9 H14 120.391 1.50 +RML C8 C9 H14 120.369 1.50 +RML C26 N8 C28 117.711 1.50 +RML C27 C28 N8 122.153 1.50 +RML C27 C28 H15 118.996 2.52 +RML N8 C28 H15 118.851 3.00 +RML N7 C27 C28 122.209 1.50 +RML N7 C27 H16 118.759 1.50 +RML C28 C27 H16 119.032 2.52 +RML C25 N7 C27 117.496 1.50 +RML C25 C26 C19 119.877 1.50 +RML C25 C26 N8 120.215 1.50 +RML C19 C26 N8 119.908 1.50 +RML C24 C25 N7 120.160 1.50 +RML C24 C25 C26 119.625 1.50 +RML N7 C25 C26 120.215 1.50 +RML C23 C24 C25 120.498 1.50 +RML C23 C24 H17 119.806 1.50 +RML C25 C24 H17 119.696 1.50 +RML C24 C23 C22 120.498 1.50 +RML C24 C23 H18 119.806 1.50 +RML C22 C23 H18 119.696 1.50 +RML C23 C22 N6 120.160 1.50 +RML C23 C22 C19 119.625 1.50 +RML N6 C22 C19 120.215 1.50 +RML C22 N6 C21 117.496 1.50 +RML C22 C19 C26 119.877 1.50 +RML C22 C19 N5 120.215 1.50 +RML C26 C19 N5 119.908 1.50 +RML C19 N5 C20 117.711 1.50 +RML C21 C20 N5 122.153 1.50 +RML C21 C20 H19 118.996 2.52 +RML N5 C20 H19 118.851 3.00 +RML N6 C21 C20 122.209 1.50 +RML N6 C21 H20 118.759 1.50 +RML C20 C21 H20 119.032 2.52 +RML C38 N12 C36 117.711 1.50 +RML C37 C38 N12 122.153 1.50 +RML C37 C38 H21 118.996 2.52 +RML N12 C38 H21 118.851 3.00 +RML C38 C37 N11 122.209 1.50 +RML C38 C37 H22 119.032 2.52 +RML N11 C37 H22 118.759 1.50 +RML C37 N11 C35 117.496 1.50 +RML N12 C36 C35 120.215 1.50 +RML N12 C36 C29 119.908 1.50 +RML C35 C36 C29 119.877 1.50 +RML C36 C29 N9 119.908 1.50 +RML C36 C29 C32 119.877 1.50 +RML N9 C29 C32 120.215 1.50 +RML C29 N9 C30 117.711 1.50 +RML N9 C30 C31 122.153 1.50 +RML N9 C30 H23 118.851 3.00 +RML C31 C30 H23 118.996 2.52 +RML C30 C31 N10 122.209 1.50 +RML C30 C31 H24 119.032 2.52 +RML N10 C31 H24 118.759 1.50 +RML N11 C35 C36 120.215 1.50 +RML N11 C35 C34 120.160 1.50 +RML C36 C35 C34 119.625 1.50 +RML C35 C34 C33 120.498 1.50 +RML C35 C34 H25 119.696 1.50 +RML C33 C34 H25 119.806 1.50 +RML C34 C33 C32 120.498 1.50 +RML C34 C33 H26 119.806 1.50 +RML C32 C33 H26 119.696 1.50 +RML C29 C32 C33 119.625 1.50 +RML C29 C32 N10 120.215 1.50 +RML C33 C32 N10 120.160 1.50 +RML C32 N10 C31 117.496 1.50 +RML N1 RU N2 90.003 2.689 +RML N1 RU N5 90.003 2.689 +RML N1 RU N8 90.003 2.689 +RML N1 RU N12 180.0 3.121 +RML N1 RU N9 90.003 2.689 +RML N2 RU N5 90.003 2.689 +RML N2 RU N8 180.0 3.121 +RML N2 RU N12 90.003 2.689 +RML N2 RU N9 90.003 2.689 +RML N5 RU N8 90.003 2.689 +RML N5 RU N12 90.003 2.689 +RML N5 RU N9 180.0 3.121 +RML N8 RU N12 90.003 2.689 +RML N8 RU N9 90.003 2.689 +RML N12 RU N9 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RML sp2_sp3_7 C18 C17 C53 H1 150.000 20.0 6 +RML const_61 C5 C6 C7 C8 0.000 0.0 1 +RML const_64 N3 C6 C7 N4 0.000 0.0 1 +RML const_17 C6 C7 C8 C10 0.000 0.0 1 +RML const_20 N4 C7 C8 C9 0.000 0.0 1 +RML const_33 C1 C5 C6 C7 0.000 0.0 1 +RML const_36 C4 C5 C6 N3 0.000 0.0 1 +RML const_175 C3 C4 C5 C1 0.000 0.0 1 +RML const_178 H9 C4 C5 C6 0.000 0.0 1 +RML const_29 C10 C1 C5 C6 0.000 0.0 1 +RML const_32 N2 C1 C5 C4 0.000 0.0 1 +RML const_107 C2 C3 C4 C5 0.000 0.0 1 +RML const_110 H10 C3 C4 H9 0.000 0.0 1 +RML const_103 N2 C2 C3 C4 0.000 0.0 1 +RML const_106 H11 C2 C3 H10 0.000 0.0 1 +RML const_101 C3 C2 N2 C1 0.000 0.0 1 +RML const_21 N1 C10 C8 C9 0.000 0.0 1 +RML const_24 C1 C10 C8 C7 0.000 0.0 1 +RML const_sp2_sp2_1 C10 C8 C9 C11 0.000 0.0 1 +RML const_sp2_sp2_4 C7 C8 C9 H14 0.000 0.0 1 +RML const_25 C5 C1 C10 C8 0.000 0.0 1 +RML const_28 N2 C1 C10 N1 0.000 0.0 1 +RML const_15 C8 C10 N1 C12 0.000 0.0 1 +RML const_99 C5 C1 N2 C2 0.000 0.0 1 +RML const_37 C16 C17 C18 C14 0.000 0.0 1 +RML const_40 C53 C17 C18 C52 0.000 0.0 1 +RML const_181 C15 C16 C17 C18 0.000 0.0 1 +RML const_184 H8 C16 C17 C53 0.000 0.0 1 +RML const_13 C11 C12 N1 C10 0.000 0.0 1 +RML const_sp2_sp2_9 C9 C11 C12 N1 0.000 0.0 1 +RML const_12 H13 C11 C12 H12 0.000 0.0 1 +RML const_sp2_sp2_5 C12 C11 C9 C8 0.000 0.0 1 +RML const_sp2_sp2_8 H13 C11 C9 H14 0.000 0.0 1 +RML const_167 C27 C28 N8 C26 0.000 0.0 1 +RML const_111 C25 C26 N8 C28 0.000 0.0 1 +RML const_117 N7 C27 C28 N8 0.000 0.0 1 +RML const_120 H16 C27 C28 H15 0.000 0.0 1 +RML const_115 C28 C27 N7 C25 0.000 0.0 1 +RML const_113 C26 C25 N7 C27 0.000 0.0 1 +RML const_79 C24 C25 C26 C19 0.000 0.0 1 +RML const_82 N7 C25 C26 N8 0.000 0.0 1 +RML const_163 C22 C19 C26 C25 0.000 0.0 1 +RML const_166 N5 C19 C26 N8 0.000 0.0 1 +RML const_83 C23 C24 C25 C26 0.000 0.0 1 +RML const_86 H17 C24 C25 N7 0.000 0.0 1 +RML sp2_sp3_1 C14 C18 C52 H4 150.000 20.0 6 +RML const_41 C13 C14 C18 C17 0.000 0.0 1 +RML const_44 H7 C14 C18 C52 0.000 0.0 1 +RML const_87 C22 C23 C24 C25 0.000 0.0 1 +RML const_90 H18 C23 C24 H17 0.000 0.0 1 +RML const_91 C19 C22 C23 C24 0.000 0.0 1 +RML const_94 N6 C22 C23 H18 0.000 0.0 1 +RML const_67 C19 C22 N6 C21 0.000 0.0 1 +RML const_95 C26 C19 C22 C23 0.000 0.0 1 +RML const_98 N5 C19 C22 N6 0.000 0.0 1 +RML const_69 C20 C21 N6 C22 0.000 0.0 1 +RML const_77 C22 C19 N5 C20 0.000 0.0 1 +RML const_75 C21 C20 N5 C19 0.000 0.0 1 +RML const_71 N5 C20 C21 N6 0.000 0.0 1 +RML const_74 H19 C20 C21 H20 0.000 0.0 1 +RML const_153 C37 C38 N12 C36 0.000 0.0 1 +RML const_169 C35 C36 N12 C38 0.000 0.0 1 +RML const_155 N11 C37 C38 N12 0.000 0.0 1 +RML const_158 H22 C37 C38 H21 0.000 0.0 1 +RML const_159 C38 C37 N11 C35 0.000 0.0 1 +RML const_161 C36 C35 N11 C37 0.000 0.0 1 +RML const_171 C32 C29 C36 C35 0.000 0.0 1 +RML const_174 N9 C29 C36 N12 0.000 0.0 1 +RML const_133 N11 C35 C36 N12 0.000 0.0 1 +RML const_136 C34 C35 C36 C29 0.000 0.0 1 +RML const_121 C32 C29 N9 C30 0.000 0.0 1 +RML const_149 C36 C29 C32 C33 0.000 0.0 1 +RML const_152 N9 C29 C32 N10 0.000 0.0 1 +RML const_123 C31 C30 N9 C29 0.000 0.0 1 +RML const_125 N9 C30 C31 N10 0.000 0.0 1 +RML const_128 H23 C30 C31 H24 0.000 0.0 1 +RML const_129 C30 C31 N10 C32 0.000 0.0 1 +RML const_137 C33 C34 C35 C36 0.000 0.0 1 +RML const_140 H25 C34 C35 N11 0.000 0.0 1 +RML const_141 C32 C33 C34 C35 0.000 0.0 1 +RML const_144 H26 C33 C34 H25 0.000 0.0 1 +RML const_145 C29 C32 C33 C34 0.000 0.0 1 +RML const_148 N10 C32 C33 H26 0.000 0.0 1 +RML const_45 C15 C13 C14 C18 0.000 0.0 1 +RML const_48 N4 C13 C14 H7 0.000 0.0 1 +RML const_131 C29 C32 N10 C31 0.000 0.0 1 +RML const_53 C13 C15 C16 C17 0.000 0.0 1 +RML const_56 N3 C15 C16 H8 0.000 0.0 1 +RML const_179 C13 C15 N3 C6 0.000 0.0 1 +RML const_49 N4 C13 C15 N3 0.000 0.0 1 +RML const_52 C14 C13 C15 C16 0.000 0.0 1 +RML const_65 C7 C6 N3 C15 0.000 0.0 1 +RML const_57 C15 C13 N4 C7 0.000 0.0 1 +RML const_59 C6 C7 N4 C13 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RML plan-1 C1 0.020 +RML plan-1 C10 0.020 +RML plan-1 C4 0.020 +RML plan-1 C5 0.020 +RML plan-1 C6 0.020 +RML plan-1 C7 0.020 +RML plan-1 C8 0.020 +RML plan-1 C9 0.020 +RML plan-1 N1 0.020 +RML plan-1 N2 0.020 +RML plan-1 N3 0.020 +RML plan-1 N4 0.020 +RML plan-2 C13 0.020 +RML plan-2 C14 0.020 +RML plan-2 C15 0.020 +RML plan-2 C16 0.020 +RML plan-2 C5 0.020 +RML plan-2 C6 0.020 +RML plan-2 C7 0.020 +RML plan-2 C8 0.020 +RML plan-2 N3 0.020 +RML plan-2 N4 0.020 +RML plan-3 C1 0.020 +RML plan-3 C10 0.020 +RML plan-3 C2 0.020 +RML plan-3 C3 0.020 +RML plan-3 C4 0.020 +RML plan-3 C5 0.020 +RML plan-3 C6 0.020 +RML plan-3 H10 0.020 +RML plan-3 H11 0.020 +RML plan-3 H9 0.020 +RML plan-3 N2 0.020 +RML plan-4 C1 0.020 +RML plan-4 C10 0.020 +RML plan-4 C11 0.020 +RML plan-4 C12 0.020 +RML plan-4 C7 0.020 +RML plan-4 C8 0.020 +RML plan-4 C9 0.020 +RML plan-4 H12 0.020 +RML plan-4 H13 0.020 +RML plan-4 H14 0.020 +RML plan-4 N1 0.020 +RML plan-5 C13 0.020 +RML plan-5 C14 0.020 +RML plan-5 C15 0.020 +RML plan-5 C16 0.020 +RML plan-5 C17 0.020 +RML plan-5 C18 0.020 +RML plan-5 C52 0.020 +RML plan-5 C53 0.020 +RML plan-5 H7 0.020 +RML plan-5 H8 0.020 +RML plan-5 N3 0.020 +RML plan-5 N4 0.020 +RML plan-6 C19 0.020 +RML plan-6 C24 0.020 +RML plan-6 C25 0.020 +RML plan-6 C26 0.020 +RML plan-6 C27 0.020 +RML plan-6 C28 0.020 +RML plan-6 H15 0.020 +RML plan-6 H16 0.020 +RML plan-6 N7 0.020 +RML plan-6 N8 0.020 +RML plan-7 C19 0.020 +RML plan-7 C22 0.020 +RML plan-7 C23 0.020 +RML plan-7 C24 0.020 +RML plan-7 C25 0.020 +RML plan-7 C26 0.020 +RML plan-7 H17 0.020 +RML plan-7 H18 0.020 +RML plan-7 N5 0.020 +RML plan-7 N6 0.020 +RML plan-7 N7 0.020 +RML plan-7 N8 0.020 +RML plan-8 C19 0.020 +RML plan-8 C20 0.020 +RML plan-8 C21 0.020 +RML plan-8 C22 0.020 +RML plan-8 C23 0.020 +RML plan-8 C26 0.020 +RML plan-8 H19 0.020 +RML plan-8 H20 0.020 +RML plan-8 N5 0.020 +RML plan-8 N6 0.020 +RML plan-9 C29 0.020 +RML plan-9 C34 0.020 +RML plan-9 C35 0.020 +RML plan-9 C36 0.020 +RML plan-9 C37 0.020 +RML plan-9 C38 0.020 +RML plan-9 H21 0.020 +RML plan-9 H22 0.020 +RML plan-9 N11 0.020 +RML plan-9 N12 0.020 +RML plan-10 C29 0.020 +RML plan-10 C32 0.020 +RML plan-10 C33 0.020 +RML plan-10 C34 0.020 +RML plan-10 C35 0.020 +RML plan-10 C36 0.020 +RML plan-10 H25 0.020 +RML plan-10 H26 0.020 +RML plan-10 N10 0.020 +RML plan-10 N11 0.020 +RML plan-10 N12 0.020 +RML plan-10 N9 0.020 +RML plan-11 C29 0.020 +RML plan-11 C30 0.020 +RML plan-11 C31 0.020 +RML plan-11 C32 0.020 +RML plan-11 C33 0.020 +RML plan-11 C36 0.020 +RML plan-11 H23 0.020 +RML plan-11 H24 0.020 +RML plan-11 N10 0.020 +RML plan-11 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RML ring-1 C7 YES +RML ring-1 C6 YES +RML ring-1 C5 YES +RML ring-1 C8 YES +RML ring-1 C10 YES +RML ring-1 C1 YES +RML ring-2 C15 YES +RML ring-2 N3 YES +RML ring-2 C13 YES +RML ring-2 N4 YES +RML ring-2 C7 YES +RML ring-2 C6 YES +RML ring-3 C5 YES +RML ring-3 C4 YES +RML ring-3 C3 YES +RML ring-3 C2 YES +RML ring-3 C1 YES +RML ring-3 N2 YES +RML ring-4 C8 YES +RML ring-4 C10 YES +RML ring-4 N1 YES +RML ring-4 C12 YES +RML ring-4 C11 YES +RML ring-4 C9 YES +RML ring-5 C17 YES +RML ring-5 C18 YES +RML ring-5 C14 YES +RML ring-5 C16 YES +RML ring-5 C15 YES +RML ring-5 C13 YES +RML ring-6 N8 YES +RML ring-6 C28 YES +RML ring-6 C27 YES +RML ring-6 N7 YES +RML ring-6 C26 YES +RML ring-6 C25 YES +RML ring-7 C26 YES +RML ring-7 C25 YES +RML ring-7 C24 YES +RML ring-7 C23 YES +RML ring-7 C22 YES +RML ring-7 C19 YES +RML ring-8 C22 YES +RML ring-8 N6 YES +RML ring-8 C19 YES +RML ring-8 N5 YES +RML ring-8 C20 YES +RML ring-8 C21 YES +RML ring-9 N12 YES +RML ring-9 C38 YES +RML ring-9 C37 YES +RML ring-9 N11 YES +RML ring-9 C36 YES +RML ring-9 C35 YES +RML ring-10 C36 YES +RML ring-10 C29 YES +RML ring-10 C35 YES +RML ring-10 C34 YES +RML ring-10 C33 YES +RML ring-10 C32 YES +RML ring-11 C29 YES +RML ring-11 N9 YES +RML ring-11 C30 YES +RML ring-11 C31 YES +RML ring-11 C32 YES +RML ring-11 N10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RML acedrg 288 "dictionary generator" +RML acedrg_database 12 "data source" +RML rdkit 2019.09.1 "Chemoinformatics tool" +RML servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RML servalcat 0.4.62 'optimization tool' diff --git a/r/RMO.cif b/r/RMO.cif new file mode 100644 index 0000000000..63ef8fc680 --- /dev/null +++ b/r/RMO.cif @@ -0,0 +1,113 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RMO RMO "[arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum" NON-POLYMER 6 5 . + +data_comp_RMO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RMO MO1 MO1 MO MO 4.00 38.538 13.876 18.492 +RMO S1 S1 S S1 -1 36.147 14.317 19.923 +RMO AS1 AS1 AS AS 0 37.104 15.810 18.609 +RMO O1 O1 O OC -1 38.627 15.415 17.819 +RMO O2 O2 O O -2 39.485 14.301 19.790 +RMO O3 O3 O OH1 0 36.373 17.430 18.318 +RMO HO2 HO2 H H 0 35.498 17.343 18.333 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RMO S1 S(AsOO) +RMO AS1 As(OH)(O)(S) +RMO O1 O(AsOS) +RMO O2 O +RMO O3 O(AsOS)(H) +RMO HO2 H(OAs) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RMO S1 MO1 SING n 2.37 0.1 2.37 0.1 +RMO O1 MO1 SING n 1.66 0.02 1.66 0.02 +RMO MO1 O2 DOUB n 1.66 0.02 1.66 0.02 +RMO S1 AS1 SINGLE n 2.233 0.0200 2.233 0.0200 +RMO AS1 O1 SINGLE n 1.775 0.0200 1.775 0.0200 +RMO AS1 O3 SINGLE n 1.801 0.0108 1.801 0.0108 +RMO O3 HO2 SINGLE n 0.972 0.0180 0.880 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RMO MO1 S1 AS1 109.47 5.0 +RMO MO1 O1 AS1 109.47 5.0 +RMO S1 AS1 O1 124.183 1.50 +RMO S1 AS1 O3 118.088 3.00 +RMO O1 AS1 O3 117.729 1.50 +RMO AS1 O3 HO2 108.205 3.00 +RMO O1 MO1 O2 90.0 5.0 +RMO O1 MO1 S1 90.0 5.0 +RMO O2 MO1 S1 90.0 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +RMO chir_1 AS1 S1 O3 O1 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RMO plan-1 AS1 0.020 +RMO plan-1 O1 0.020 +RMO plan-1 O3 0.020 +RMO plan-1 S1 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RMO acedrg 290 "dictionary generator" +RMO acedrg_database 12 "data source" +RMO rdkit 2019.09.1 "Chemoinformatics tool" +RMO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RMO servalcat 0.4.62 'optimization tool' diff --git a/r/RPS.cif b/r/RPS.cif new file mode 100644 index 0000000000..7e02799d13 --- /dev/null +++ b/r/RPS.cif @@ -0,0 +1,422 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RPS RPS "PHTALIMIDE-RUTHENIUM COMPLEX" NON-POLYMER 47 28 . + +data_comp_RPS + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RPS RU1 RU1 RU RU 2.00 -22.196 -34.775 -4.717 +RPS O47 O47 O O 0 -24.224 -35.253 1.805 +RPS C45 C45 C CR5 0 -23.758 -35.985 0.955 +RPS C26 C26 C CR56 0 -23.094 -35.620 -0.317 +RPS N46 N46 N NR15 0 -23.750 -37.367 1.003 +RPS C27 C27 C CR5 0 -23.154 -37.929 -0.112 +RPS O28 O28 O O 0 -23.022 -39.124 -0.317 +RPS C29 C29 C CR56 0 -22.730 -36.791 -0.958 +RPS C30 C30 C CR16 0 -22.080 -36.718 -2.188 +RPS C32 C32 C CR6 -1 -21.811 -35.476 -2.753 +RPS C34 C34 C CR6 0 -22.179 -34.307 -2.091 +RPS C25 C25 C CR16 0 -22.835 -34.381 -0.860 +RPS C35 C35 C CR6 0 -21.880 -32.985 -2.711 +RPS N49 N49 N NRD6 0 -22.341 -32.786 -3.963 +RPS C40 C40 C CR16 0 -22.086 -31.606 -4.547 +RPS C39 C39 C CR16 0 -21.372 -30.597 -3.944 +RPS C38 C38 C CR16 0 -20.896 -30.802 -2.674 +RPS C37 C37 C CR16 0 -21.144 -32.007 -2.048 +RPS S2 S2 S S2 0 -24.448 -35.013 -4.495 +RPS C7 C7 C CH2 0 -24.900 -36.758 -4.723 +RPS C8 C8 C CH2 0 -23.893 -37.603 -5.441 +RPS S9 S9 S S2 0 -22.220 -36.890 -5.576 +RPS C10 C10 C CH2 0 -21.865 -36.797 -7.360 +RPS C6 C6 C CH2 0 -21.812 -35.412 -7.926 +RPS O3 O3 O O 1 -18.864 -34.449 -5.176 +RPS S5 S5 S S2 0 -22.545 -34.118 -6.881 +RPS C15 C15 C C -1 -20.259 -34.596 -4.989 +RPS C4 C4 C CH2 0 -24.330 -34.265 -7.185 +RPS C3 C3 C CH2 0 -25.167 -34.190 -5.948 +RPS H46 H46 H H 0 -24.089 -37.836 1.667 +RPS H30 H30 H H 0 -21.827 -37.510 -2.632 +RPS H25 H25 H H 0 -23.086 -33.593 -0.410 +RPS H40 H40 H H 0 -22.414 -31.464 -5.420 +RPS H39 H39 H H 0 -21.214 -29.783 -4.394 +RPS H38 H38 H H 0 -20.403 -30.130 -2.233 +RPS H37 H37 H H 0 -20.827 -32.165 -1.174 +RPS H71 H71 H H 0 -25.745 -36.800 -5.214 +RPS H72 H72 H H 0 -25.057 -37.154 -3.842 +RPS H81 H81 H H 0 -24.234 -37.784 -6.339 +RPS H82 H82 H H 0 -23.826 -38.461 -4.977 +RPS H101 H101 H H 0 -22.543 -37.307 -7.845 +RPS H102 H102 H H 0 -21.004 -37.229 -7.526 +RPS H61 H61 H H 0 -22.275 -35.413 -8.788 +RPS H62 H62 H H 0 -20.877 -35.183 -8.094 +RPS H41 H41 H H 0 -24.507 -35.118 -7.629 +RPS H42 H42 H H 0 -24.602 -33.549 -7.794 +RPS H31 H31 H H 0 -25.317 -33.248 -5.729 +RPS H32 H32 H H 0 -26.038 -34.594 -6.134 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RPS O47 O(C[5]C[5,6a]N[5]) +RPS C45 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>} +RPS C26 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<2>,1|C<3>,1|O<1>,2|H<1>} +RPS N46 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +RPS C27 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<2>,1|C<3>,1|H<1>,1|O<1>} +RPS O28 O(C[5]C[5,6a]N[5]) +RPS C29 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<3>,1|O<1>,2|H<1>} +RPS C30 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a])(H){1|N<3>,1|O<1>,3|C<3>} +RPS C32 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,3|C<3>} +RPS C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[5,6a]H)(C[6a]C[6a]){2|H<1>,4|C<3>} +RPS C25 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,3|C<3>} +RPS C35 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RPS N49 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +RPS C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RPS C39 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RPS C38 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RPS C37 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +RPS S2 S(CCHH)2 +RPS C7 C(CHHS)(SC)(H)2 +RPS C8 C(CHHS)(SC)(H)2 +RPS S9 S(CCHH)2 +RPS C10 C(CHHS)(SC)(H)2 +RPS C6 C(CHHS)(SC)(H)2 +RPS O3 O(C) +RPS S5 S(CCHH)2 +RPS C15 C(O) +RPS C4 C(CHHS)(SC)(H)2 +RPS C3 C(CHHS)(SC)(H)2 +RPS H46 H(N[5]C[5]2) +RPS H30 H(C[6a]C[5,6a]C[6a]) +RPS H25 H(C[6a]C[5,6a]C[6a]) +RPS H40 H(C[6a]C[6a]N[6a]) +RPS H39 H(C[6a]C[6a]2) +RPS H38 H(C[6a]C[6a]2) +RPS H37 H(C[6a]C[6a]2) +RPS H71 H(CCHS) +RPS H72 H(CCHS) +RPS H81 H(CCHS) +RPS H82 H(CCHS) +RPS H101 H(CCHS) +RPS H102 H(CCHS) +RPS H61 H(CCHS) +RPS H62 H(CCHS) +RPS H41 H(CCHS) +RPS H42 H(CCHS) +RPS H31 H(CCHS) +RPS H32 H(CCHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RPS C32 RU1 SING n 1.96 0.16 1.96 0.16 +RPS N49 RU1 SING n 2.11 0.07 2.11 0.07 +RPS RU1 S2 SING n 2.31 0.06 2.31 0.06 +RPS RU1 S9 SING n 2.31 0.06 2.31 0.06 +RPS RU1 S5 SING n 2.31 0.06 2.31 0.06 +RPS RU1 C15 SING n 1.96 0.16 1.96 0.16 +RPS O47 C45 DOUBLE n 1.215 0.0100 1.215 0.0100 +RPS C45 C26 SINGLE n 1.480 0.0100 1.480 0.0100 +RPS C45 N46 SINGLE n 1.383 0.0100 1.383 0.0100 +RPS C26 C29 DOUBLE y 1.384 0.0100 1.384 0.0100 +RPS C26 C25 SINGLE y 1.377 0.0100 1.377 0.0100 +RPS N46 C27 SINGLE n 1.384 0.0100 1.384 0.0100 +RPS C27 O28 DOUBLE n 1.220 0.0106 1.220 0.0106 +RPS C27 C29 SINGLE n 1.480 0.0100 1.480 0.0100 +RPS C29 C30 SINGLE y 1.393 0.0100 1.393 0.0100 +RPS C30 C32 DOUBLE y 1.391 0.0200 1.391 0.0200 +RPS C32 C34 SINGLE y 1.391 0.0200 1.391 0.0200 +RPS C34 C25 DOUBLE y 1.392 0.0132 1.392 0.0132 +RPS C34 C35 SINGLE n 1.488 0.0100 1.488 0.0100 +RPS C35 N49 DOUBLE y 1.348 0.0131 1.348 0.0131 +RPS C35 C37 SINGLE y 1.389 0.0116 1.389 0.0116 +RPS N49 C40 SINGLE y 1.341 0.0161 1.341 0.0161 +RPS C40 C39 DOUBLE y 1.376 0.0147 1.376 0.0147 +RPS C39 C38 SINGLE y 1.373 0.0140 1.373 0.0140 +RPS C38 C37 DOUBLE y 1.380 0.0125 1.380 0.0125 +RPS S2 C7 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS S2 C3 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS C7 C8 SINGLE n 1.494 0.0200 1.494 0.0200 +RPS C8 S9 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS S9 C10 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS C10 C6 SINGLE n 1.494 0.0200 1.494 0.0200 +RPS C6 S5 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS S5 C4 SINGLE n 1.814 0.0200 1.814 0.0200 +RPS C4 C3 SINGLE n 1.494 0.0200 1.494 0.0200 +RPS O3 C15 TRIPLE n 1.414 0.0200 1.414 0.0200 +RPS N46 H46 SINGLE n 1.013 0.0120 0.881 0.0200 +RPS C30 H30 SINGLE n 1.085 0.0150 0.943 0.0200 +RPS C25 H25 SINGLE n 1.085 0.0150 0.942 0.0102 +RPS C40 H40 SINGLE n 1.085 0.0150 0.944 0.0200 +RPS C39 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +RPS C38 H38 SINGLE n 1.085 0.0150 0.943 0.0195 +RPS C37 H37 SINGLE n 1.085 0.0150 0.943 0.0188 +RPS C7 H71 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C7 H72 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C8 H81 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C8 H82 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C10 H101 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C10 H102 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C6 H61 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C6 H62 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C4 H41 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C4 H42 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C3 H31 SINGLE n 1.092 0.0100 0.978 0.0200 +RPS C3 H32 SINGLE n 1.092 0.0100 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RPS RU1 C15 O3 180.00 5.0 +RPS O47 C45 C26 128.657 1.50 +RPS O47 C45 N46 125.421 1.50 +RPS C26 C45 N46 105.921 1.50 +RPS C45 C26 C29 107.754 1.50 +RPS C45 C26 C25 130.265 1.84 +RPS C29 C26 C25 121.981 1.50 +RPS C45 N46 C27 112.649 1.50 +RPS C45 N46 H46 123.676 3.00 +RPS C27 N46 H46 123.676 3.00 +RPS N46 C27 O28 125.421 1.50 +RPS N46 C27 C29 105.921 1.50 +RPS O28 C27 C29 128.657 1.50 +RPS C26 C29 C27 107.754 1.50 +RPS C26 C29 C30 119.794 3.00 +RPS C27 C29 C30 132.452 3.00 +RPS C29 C30 C32 119.849 1.63 +RPS C29 C30 H30 119.875 1.50 +RPS C32 C30 H30 120.275 1.50 +RPS C30 C32 C34 119.849 3.00 +RPS C32 C34 C25 119.849 2.08 +RPS C32 C34 C35 120.091 2.25 +RPS C25 C34 C35 120.060 1.50 +RPS C26 C25 C34 118.678 1.50 +RPS C26 C25 H25 121.128 1.50 +RPS C34 C25 H25 120.193 1.50 +RPS C34 C35 N49 116.843 1.81 +RPS C34 C35 C37 121.708 1.50 +RPS N49 C35 C37 121.448 1.50 +RPS C35 N49 C40 117.855 1.50 +RPS N49 C40 C39 123.660 1.50 +RPS N49 C40 H40 117.868 1.86 +RPS C39 C40 H40 118.470 1.50 +RPS C40 C39 C38 118.490 1.50 +RPS C40 C39 H39 120.683 1.50 +RPS C38 C39 H39 120.818 1.50 +RPS C39 C38 C37 119.268 1.50 +RPS C39 C38 H38 120.459 1.50 +RPS C37 C38 H38 120.272 1.50 +RPS C35 C37 C38 119.290 1.50 +RPS C35 C37 H37 120.202 1.50 +RPS C38 C37 H37 120.508 1.50 +RPS C7 S2 C3 102.179 2.56 +RPS S2 C7 C8 113.910 3.00 +RPS S2 C7 H71 108.614 1.50 +RPS S2 C7 H72 108.614 1.50 +RPS C8 C7 H71 109.010 3.00 +RPS C8 C7 H72 109.010 3.00 +RPS H71 C7 H72 108.004 3.00 +RPS C7 C8 S9 113.910 3.00 +RPS C7 C8 H81 109.010 3.00 +RPS C7 C8 H82 109.010 3.00 +RPS S9 C8 H81 108.614 1.50 +RPS S9 C8 H82 108.614 1.50 +RPS H81 C8 H82 108.004 3.00 +RPS C8 S9 C10 102.179 2.56 +RPS S9 C10 C6 113.910 3.00 +RPS S9 C10 H101 108.614 1.50 +RPS S9 C10 H102 108.614 1.50 +RPS C6 C10 H101 109.010 3.00 +RPS C6 C10 H102 109.010 3.00 +RPS H101 C10 H102 108.004 3.00 +RPS C10 C6 S5 113.910 3.00 +RPS C10 C6 H61 109.010 3.00 +RPS C10 C6 H62 109.010 3.00 +RPS S5 C6 H61 108.614 1.50 +RPS S5 C6 H62 108.614 1.50 +RPS H61 C6 H62 108.004 3.00 +RPS C6 S5 C4 102.179 2.56 +RPS S5 C4 C3 113.910 3.00 +RPS S5 C4 H41 108.614 1.50 +RPS S5 C4 H42 108.614 1.50 +RPS C3 C4 H41 109.010 3.00 +RPS C3 C4 H42 109.010 3.00 +RPS H41 C4 H42 108.004 3.00 +RPS S2 C3 C4 113.910 3.00 +RPS S2 C3 H31 108.614 1.50 +RPS S2 C3 H32 108.614 1.50 +RPS C4 C3 H31 109.010 3.00 +RPS C4 C3 H32 109.010 3.00 +RPS H31 C3 H32 108.004 3.00 +RPS S9 RU1 S5 90.0 5.0 +RPS S9 RU1 C32 90.0 5.0 +RPS S9 RU1 N49 180.0 5.0 +RPS S9 RU1 S2 90.0 5.0 +RPS S9 RU1 C15 90.0 5.0 +RPS S5 RU1 C32 180.0 5.0 +RPS S5 RU1 N49 90.0 5.0 +RPS S5 RU1 S2 90.0 5.0 +RPS S5 RU1 C15 90.0 5.0 +RPS C32 RU1 N49 90.0 5.0 +RPS C32 RU1 S2 90.0 5.0 +RPS C32 RU1 C15 90.0 5.0 +RPS N49 RU1 S2 90.0 5.0 +RPS N49 RU1 C15 90.0 5.0 +RPS S2 RU1 C15 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RPS const_29 C37 C35 N49 C40 0.000 0.0 1 +RPS const_57 N49 C35 C37 C38 0.000 0.0 1 +RPS const_60 C34 C35 C37 H37 0.000 0.0 1 +RPS const_31 C39 C40 N49 C35 0.000 0.0 1 +RPS const_33 C38 C39 C40 N49 0.000 0.0 1 +RPS const_36 H39 C39 C40 H40 0.000 0.0 1 +RPS const_37 C37 C38 C39 C40 0.000 0.0 1 +RPS const_40 H38 C38 C39 H39 0.000 0.0 1 +RPS const_41 C35 C37 C38 C39 0.000 0.0 1 +RPS const_44 H37 C37 C38 H38 0.000 0.0 1 +RPS sp3_sp3_1 C8 C7 S2 C3 180.000 10.0 3 +RPS sp3_sp3_4 C4 C3 S2 C7 180.000 10.0 3 +RPS sp3_sp3_7 S2 C7 C8 S9 180.000 10.0 3 +RPS sp3_sp3_16 C7 C8 S9 C10 180.000 10.0 3 +RPS sp2_sp2_17 C29 C26 C45 N46 0.000 5.0 1 +RPS sp2_sp2_20 C25 C26 C45 O47 0.000 5.0 1 +RPS sp2_sp2_45 C26 C45 N46 C27 0.000 5.0 1 +RPS sp2_sp2_48 O47 C45 N46 H46 0.000 5.0 1 +RPS sp3_sp3_19 C6 C10 S9 C8 180.000 10.0 3 +RPS sp3_sp3_22 S9 C10 C6 S5 180.000 10.0 3 +RPS sp3_sp3_31 C10 C6 S5 C4 180.000 10.0 3 +RPS sp3_sp3_34 C3 C4 S5 C6 180.000 10.0 3 +RPS sp3_sp3_37 S2 C3 C4 S5 180.000 10.0 3 +RPS const_49 C34 C25 C26 C29 0.000 0.0 1 +RPS const_52 H25 C25 C26 C45 0.000 0.0 1 +RPS const_sp2_sp2_1 C45 C26 C29 C27 0.000 0.0 1 +RPS const_sp2_sp2_4 C25 C26 C29 C30 0.000 0.0 1 +RPS sp2_sp2_25 C29 C27 N46 C45 0.000 5.0 1 +RPS sp2_sp2_28 O28 C27 N46 H46 0.000 5.0 1 +RPS sp2_sp2_21 N46 C27 C29 C26 0.000 5.0 1 +RPS sp2_sp2_24 O28 C27 C29 C30 0.000 5.0 1 +RPS const_sp2_sp2_5 C26 C29 C30 C32 0.000 0.0 1 +RPS const_sp2_sp2_8 C27 C29 C30 H30 0.000 0.0 1 +RPS const_sp2_sp2_9 C29 C30 C32 C34 0.000 0.0 1 +RPS const_11 C30 C32 C34 C25 0.000 0.0 1 +RPS const_13 C26 C25 C34 C32 0.000 0.0 1 +RPS const_16 H25 C25 C34 C35 0.000 0.0 1 +RPS sp2_sp2_53 C25 C34 C35 C37 180.000 5.0 2 +RPS sp2_sp2_56 C32 C34 C35 N49 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RPS plan-1 C25 0.020 +RPS plan-1 C26 0.020 +RPS plan-1 C27 0.020 +RPS plan-1 C29 0.020 +RPS plan-1 C30 0.020 +RPS plan-1 C32 0.020 +RPS plan-1 C34 0.020 +RPS plan-1 C35 0.020 +RPS plan-1 C45 0.020 +RPS plan-1 H25 0.020 +RPS plan-1 H30 0.020 +RPS plan-2 C34 0.020 +RPS plan-2 C35 0.020 +RPS plan-2 C37 0.020 +RPS plan-2 C38 0.020 +RPS plan-2 C39 0.020 +RPS plan-2 C40 0.020 +RPS plan-2 H37 0.020 +RPS plan-2 H38 0.020 +RPS plan-2 H39 0.020 +RPS plan-2 H40 0.020 +RPS plan-2 N49 0.020 +RPS plan-3 C26 0.020 +RPS plan-3 C45 0.020 +RPS plan-3 N46 0.020 +RPS plan-3 O47 0.020 +RPS plan-4 C27 0.020 +RPS plan-4 C45 0.020 +RPS plan-4 H46 0.020 +RPS plan-4 N46 0.020 +RPS plan-5 C27 0.020 +RPS plan-5 C29 0.020 +RPS plan-5 N46 0.020 +RPS plan-5 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RPS ring-1 C26 YES +RPS ring-1 C29 YES +RPS ring-1 C30 YES +RPS ring-1 C32 YES +RPS ring-1 C34 YES +RPS ring-1 C25 YES +RPS ring-2 C35 YES +RPS ring-2 N49 YES +RPS ring-2 C40 YES +RPS ring-2 C39 YES +RPS ring-2 C38 YES +RPS ring-2 C37 YES +RPS ring-3 C45 NO +RPS ring-3 C26 NO +RPS ring-3 N46 NO +RPS ring-3 C27 NO +RPS ring-3 C29 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RPS acedrg 290 "dictionary generator" +RPS acedrg_database 12 "data source" +RPS rdkit 2019.09.1 "Chemoinformatics tool" +RPS servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RPS servalcat 0.4.62 'optimization tool' diff --git a/r/RQM.cif b/r/RQM.cif new file mode 100644 index 0000000000..41158a4773 --- /dev/null +++ b/r/RQM.cif @@ -0,0 +1,275 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RQM RQM rqm NON-POLYMER 1 1 '.' + +data_comp_RQM +_chem_comp.id RQM +_chem_comp.name "Fe(3)-Ni(1)-S(4) cluster" +_chem_comp.type non-polymer +_chem_comp.formula "Fe4 Ni S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2020-02-21 +_chem_comp.pdbx_modified_date 2022-10-28 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 410.333 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code RQM +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 6VWY +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +RQM FE1 FE1 FE FE 0 0 N N N N N N 18.437 1.207 -5.140 FE1 RQM 1 +RQM FE2 FE2 FE FE 0 0 N N N N N N 21.230 1.616 -3.456 FE2 RQM 2 +RQM FE3 FE3 FE FE 0 0 N N N N N N 16.727 1.048 -3.136 FE3 RQM 3 +RQM FE4 FE4 FE FE 0 0 N N N N N N 17.759 3.496 -3.291 FE4 RQM 4 +RQM S1 S1 S S 0 1 N N N N N N 17.593 2.256 -1.301 S1 RQM 5 +RQM S2 S2 S S 0 1 N N N N N N 16.591 2.552 -4.913 S2 RQM 6 +RQM S4 S3 S S 0 1 N N N N N N 18.103 -0.621 -3.789 S4 RQM 7 +RQM S3 S4 S S 0 1 N N N N N N 19.806 3.071 -4.546 S3 RQM 8 +RQM NI NI1 NI NI 0 0 N N N N N N 19.153 1.032 -2.381 NI RQM 9 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +RQM FE1 S2 SING N N 1 2.27 0.04 2.27 0.04 +RQM FE1 S4 SING N N 2 2.27 0.04 2.27 0.04 +RQM FE1 S3 SING N N 3 2.27 0.04 2.27 0.04 +RQM FE2 S3 SING N N 4 2.33 0.04 2.33 0.04 +RQM FE3 S1 SING N N 5 2.27 0.04 2.27 0.04 +RQM FE3 S2 SING N N 6 2.27 0.04 2.27 0.04 +RQM FE3 S4 SING N N 7 2.28 0.04 2.28 0.04 +RQM FE4 S1 SING N N 8 2.27 0.04 2.27 0.04 +RQM FE4 S2 SING N N 9 2.28 0.04 2.28 0.04 +RQM S1 NI SING N N 10 2.23 0.12 2.23 0.12 +RQM S3 FE4 SING N N 11 2.27 0.04 2.27 0.04 +RQM S4 NI SING N N 12 2.23 0.12 2.23 0.12 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +RQM InChI InChI 1.03 InChI=1S/4Fe.Ni.4S +RQM InChIKey InChI 1.03 QGLWBXDZIHZONR-UHFFFAOYSA-N +RQM SMILES_CANONICAL CACTVS 3.385 "[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1" +RQM SMILES CACTVS 3.385 "[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1" +RQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]1([Fe]2[S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]" +RQM SMILES "OpenEye OEToolkits" 2.0.7 "[S]1([Fe]2[S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +RQM 'Create component' 2020-02-21 RCSB +RQM 'Initial release' 2022-11-02 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +RQM FE1 Fe 0.303 -1.650 1 +RQM FE2 Fe -2.709 -0.592 2 +RQM FE3 Fe 0.858 0.512 3 +RQM FE4 Fe -0.674 -0.113 4 +RQM S1 S -0.049 1.220 5 +RQM S2 S 1.030 -1.098 6 +RQM S4 S 1.273 0.632 7 +RQM S3 S -1.081 -0.855 8 +RQM NI Ni 1.049 1.945 9 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +RQM S2 FE1 SINGLE BEGINDASH 1 +RQM FE1 S4 SINGLE NONE 2 +RQM FE1 S3 SINGLE NONE 3 +RQM S3 FE2 SINGLE BEGINDASH 4 +RQM FE3 S1 SINGLE NONE 5 +RQM FE3 S2 SINGLE NONE 6 +RQM FE3 S4 SINGLE NONE 7 +RQM FE4 S1 SINGLE NONE 8 +RQM FE4 S2 SINGLE NONE 9 +RQM S1 NI SINGLE NONE 10 +RQM S3 FE4 SINGLE NONE 11 +RQM S4 NI SINGLE NONE 12 + +_pdbe_chem_comp_substructure.comp_id RQM +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles '[SH]1[Fe]2[S]3[Ni][S]4[Fe]1[S]2[Fe]34' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.Ni.HS.3S/h;;;;1H;;;' +_pdbe_chem_comp_substructure.substructure_inchikeys XNPPFADMHMHVQN-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +RQM FE1 S1 1 +RQM FE3 S1 1 +RQM FE4 S1 1 +RQM S1 S1 1 +RQM S2 S1 1 +RQM S4 S1 1 +RQM S3 S1 1 +RQM NI S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id RQM +_pdbe_chem_comp_rdkit_properties.exactmw 409.563 +_pdbe_chem_comp_rdkit_properties.amw 410.341 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 4 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 4 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 4 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 4 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 4 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 4 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 81.372 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.580 +_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 +_pdbe_chem_comp_rdkit_properties.chi0v 12.034 +_pdbe_chem_comp_rdkit_properties.chi1v 21.047 +_pdbe_chem_comp_rdkit_properties.chi2v 123.462 +_pdbe_chem_comp_rdkit_properties.chi3v 123.462 +_pdbe_chem_comp_rdkit_properties.chi4v 243.984 +_pdbe_chem_comp_rdkit_properties.chi0n 3.363 +_pdbe_chem_comp_rdkit_properties.chi1n 1.702 +_pdbe_chem_comp_rdkit_properties.chi2n 0.807 +_pdbe_chem_comp_rdkit_properties.chi3n 0.807 +_pdbe_chem_comp_rdkit_properties.chi4n 0.502 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.971 +_pdbe_chem_comp_rdkit_properties.kappa1 7.288 +_pdbe_chem_comp_rdkit_properties.kappa2 2.136 +_pdbe_chem_comp_rdkit_properties.kappa3 0.616 +_pdbe_chem_comp_rdkit_properties.Phi 1.730 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +RQM UniChem PDBe CUV +RQM UniChem PDBe RQM +RQM UniChem PDBe XCC +RQM UniChem ChEBI 47739 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +RQM FE1 0.599 0.934 1.397 ETKDGv3 1 +RQM FE2 2.367 -0.323 -1.001 ETKDGv3 2 +RQM FE3 0.391 -1.367 0.040 ETKDGv3 3 +RQM FE4 -0.684 0.766 -1.011 ETKDGv3 4 +RQM S1 -0.956 -1.160 -1.072 ETKDGv3 5 +RQM S2 -0.447 1.635 -1.014 ETKDGv3 6 +RQM S4 -0.699 0.254 0.419 ETKDGv3 7 +RQM S3 1.443 0.185 0.980 ETKDGv3 8 +RQM NI -2.016 -0.925 1.263 ETKDGv3 9 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RQM S2 FE1 S4 109.495 7.609 +RQM S2 FE1 S3 109.495 7.609 +RQM S4 FE1 S3 109.495 7.609 +RQM S2 FE3 S4 109.495 7.609 +RQM S2 FE3 S1 109.495 7.609 +RQM S4 FE3 S1 109.495 7.609 +RQM S2 FE4 S3 109.495 7.609 +RQM S2 FE4 S1 109.495 7.609 +RQM S3 FE4 S1 109.495 7.609 +RQM S4 NI S1 120.001 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RQM servalcat 0.4.62 'optimization tool' diff --git a/r/RR2.cif b/r/RR2.cif new file mode 100644 index 0000000000..23915e63c6 --- /dev/null +++ b/r/RR2.cif @@ -0,0 +1,1448 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RR2 RR2 . NON-POLYMER 150 100 . + +data_comp_RR2 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RR2 RU1 RU1 RU RU 0.00 2.358 -46.870 14.114 +RR2 RU2 RU2 RU RU 0.00 6.407 -62.954 1.360 +RR2 CA1 CA1 C CR16 0 1.274 -46.137 11.235 +RR2 CA2 CA2 C CR16 0 1.146 -45.249 10.160 +RR2 CA3 CA3 C CR16 0 1.836 -44.085 10.195 +RR2 NA1 NA1 N NRD6 0 2.039 -45.915 12.295 +RR2 CA4 CA4 C CR66 0 2.732 -44.741 12.337 +RR2 CA5 CA5 C CR66 0 2.656 -43.790 11.294 +RR2 CA6 CA6 C CR16 0 3.403 -42.576 11.382 +RR2 CA7 CA7 C CR16 0 4.178 -42.314 12.439 +RR2 CA8 CA8 C CR66 0 3.575 -44.457 13.485 +RR2 NA2 NA2 N NRD6 0 3.651 -45.368 14.495 +RR2 CA9 CA9 C CR66 0 4.291 -43.239 13.522 +RR2 CA0 CA0 C CR16 0 5.098 -42.987 14.641 +RR2 CAA CAA C CR16 0 5.171 -43.897 15.642 +RR2 CAB CAB C CR16 0 4.429 -45.079 15.528 +RR2 CB1 CB1 C CR16 0 -0.029 -44.932 14.539 +RR2 CB2 CB2 C CR16 0 -1.025 -44.362 15.341 +RR2 CB3 CB3 C CR16 0 -1.106 -44.737 16.641 +RR2 NB1 NB1 N NRD6 0 0.851 -45.823 14.974 +RR2 CB4 CB4 C CR66 0 0.773 -46.204 16.279 +RR2 CB5 CB5 C CR66 0 -0.202 -45.678 17.156 +RR2 CB6 CB6 C CR16 0 -0.241 -46.110 18.517 +RR2 CB7 CB7 C CR16 0 0.633 -47.009 18.984 +RR2 CB8 CB8 C CR66 0 1.721 -47.179 16.786 +RR2 NB2 NB2 N NRD6 0 2.661 -47.688 15.942 +RR2 CB9 CB9 C CR66 0 1.639 -47.572 18.141 +RR2 CB0 CB0 C CR16 0 2.567 -48.516 18.605 +RR2 CBA CBA C CR16 0 3.501 -49.019 17.763 +RR2 CBB CBB C CR16 0 3.513 -48.576 16.434 +RR2 CC1 CC1 C CR16 0 7.343 -63.436 -1.567 +RR2 CC2 CC2 C CR16 0 8.237 -63.972 -2.501 +RR2 CC3 CC3 C CR16 0 9.346 -64.606 -2.048 +RR2 NC1 NC1 N NRD6 0 7.509 -63.512 -0.254 +RR2 CC4 CC4 C CR66 0 8.623 -64.146 0.206 +RR2 CC5 CC5 C CR66 0 9.577 -64.714 -0.669 +RR2 CC6 CC6 C CR16 0 10.729 -65.370 -0.135 +RR2 CC7 CC7 C CR16 0 10.927 -65.459 1.185 +RR2 CC8 CC8 C CR66 0 8.838 -64.243 1.638 +RR2 NC2 NC2 N NRD6 0 7.922 -63.696 2.483 +RR2 CC9 CC9 C CR66 0 9.995 -64.902 2.113 +RR2 CC0 CC0 C CR16 0 10.178 -64.982 3.501 +RR2 CCA CCA C CR16 0 9.263 -64.437 4.338 +RR2 CCB CCB C CR16 0 8.145 -63.801 3.785 +RR2 CD1 CD1 C CR16 0 4.573 -61.141 -0.416 +RR2 CD2 CD2 C CR16 0 3.553 -60.984 -1.363 +RR2 CD3 CD3 C CR16 0 2.824 -62.070 -1.716 +RR2 ND1 ND1 N NRD6 0 4.873 -62.293 0.166 +RR2 CD4 CD4 C CR66 0 4.143 -63.388 -0.187 +RR2 CD5 CD5 C CR66 0 3.098 -63.317 -1.136 +RR2 CD6 CD6 C CR16 0 2.362 -64.494 -1.472 +RR2 CD7 CD7 C CR16 0 2.643 -65.673 -0.906 +RR2 CD8 CD8 C CR66 0 4.448 -64.667 0.427 +RR2 ND2 ND2 N NRD6 0 5.456 -64.739 1.341 +RR2 CD9 CD9 C CR66 0 3.689 -65.801 0.058 +RR2 CD0 CD0 C CR16 0 4.004 -67.024 0.667 +RR2 CDA CDA C CR16 0 5.007 -67.090 1.576 +RR2 CDB CDB C CR16 0 5.710 -65.919 1.886 +RR2 C11 C11 C CR6 0 4.083 -54.681 6.281 +RR2 C10 C10 C CR16 0 3.901 -56.046 6.164 +RR2 C12 C12 C CR16 0 5.031 -54.065 5.408 +RR2 C13 C13 C CR16 0 5.751 -54.775 4.496 +RR2 C9B C9B C CR66 0 5.560 -56.172 4.373 +RR2 C9A C9A C CR66 0 4.614 -56.816 5.225 +RR2 N9 N9 N NRD6 0 4.395 -58.150 5.145 +RR2 N14 N14 N NRD6 0 6.269 -56.873 3.460 +RR2 C8C C8C C CR66 0 6.042 -58.181 3.388 +RR2 C8D C8D C CR66 0 6.790 -58.966 2.407 +RR2 C4A C4A C CR66 0 6.580 -60.366 2.294 +RR2 N4 N4 N NRD6 0 7.251 -61.128 1.397 +RR2 C3 C3 C CR16 0 8.132 -60.521 0.615 +RR2 C2 C2 C CR16 0 8.406 -59.149 0.656 +RR2 C1 C1 C CR16 0 7.731 -58.371 1.556 +RR2 C8B C8B C CR66 0 5.095 -58.826 4.238 +RR2 C8A C8A C CR66 0 4.877 -60.268 4.121 +RR2 C4B C4B C CR66 0 5.602 -61.029 3.165 +RR2 C8 C8 C CR16 0 3.954 -60.938 4.932 +RR2 C7 C7 C CR16 0 3.784 -62.287 4.780 +RR2 C6 C6 C CR16 0 4.544 -62.956 3.812 +RR2 N5 N5 N NRD6 0 5.426 -62.365 3.020 +RR2 C31 C31 C CR6 0 3.286 -53.923 7.298 +RR2 C30 C30 C CR16 0 3.932 -53.006 8.106 +RR2 C32 C32 C CR16 0 1.880 -54.089 7.482 +RR2 C33 C33 C CR16 0 1.180 -53.391 8.420 +RR2 C9D C9D C CR66 0 1.840 -52.447 9.242 +RR2 C9C C9C C CR66 0 3.244 -52.253 9.077 +RR2 N29 N29 N NRD6 0 3.921 -51.361 9.838 +RR2 N N N NRD6 0 1.141 -51.748 10.165 +RR2 C8G C8G C CR66 0 1.817 -50.870 10.902 +RR2 C8H C8H C CR66 0 1.088 -50.093 11.903 +RR2 C4C C4C C CR66 0 1.769 -49.145 12.712 +RR2 N24 N24 N NRD6 0 1.131 -48.399 13.645 +RR2 C23 C23 C CR16 0 -0.171 -48.590 13.798 +RR2 C22 C22 C CR16 0 -0.924 -49.504 13.050 +RR2 C21 C21 C CR16 0 -0.289 -50.256 12.099 +RR2 C8F C8F C CR66 0 3.220 -50.674 10.736 +RR2 C8E C8E C CR66 0 3.920 -49.696 11.568 +RR2 C4D C4D C CR66 0 3.211 -48.939 12.537 +RR2 C28 C28 C CR16 0 5.296 -49.469 11.434 +RR2 C27 C27 C CR16 0 5.902 -48.538 12.233 +RR2 C26 C26 C CR16 0 5.122 -47.840 13.164 +RR2 N25 N25 N NRD6 0 3.819 -48.018 13.323 +RR2 H1 H1 H H 0 0.792 -46.943 11.201 +RR2 H2 H2 H H 0 0.592 -45.459 9.429 +RR2 H3 H3 H H 0 1.765 -43.471 9.486 +RR2 H4 H4 H H 0 3.345 -41.949 10.681 +RR2 H5 H5 H H 0 4.660 -41.506 12.474 +RR2 H6 H6 H H 0 5.587 -42.185 14.694 +RR2 H7 H7 H H 0 5.708 -43.740 16.398 +RR2 H8 H8 H H 0 4.485 -45.706 16.227 +RR2 H9 H9 H H 0 0.021 -44.666 13.638 +RR2 H10 H10 H H 0 -1.626 -43.732 14.983 +RR2 H11 H11 H H 0 -1.767 -44.368 17.199 +RR2 H12 H12 H H 0 -0.894 -45.753 19.094 +RR2 H13 H13 H H 0 0.587 -47.277 19.886 +RR2 H14 H14 H H 0 2.538 -48.798 19.503 +RR2 H15 H15 H H 0 4.129 -49.652 18.062 +RR2 H16 H16 H H 0 4.165 -48.930 15.855 +RR2 H17 H17 H H 0 6.574 -62.998 -1.888 +RR2 H18 H18 H H 0 8.071 -63.893 -3.424 +RR2 H19 H19 H H 0 9.963 -64.973 -2.656 +RR2 H20 H20 H H 0 11.359 -65.745 -0.727 +RR2 H21 H21 H H 0 11.695 -65.896 1.512 +RR2 H22 H22 H H 0 10.938 -65.415 3.849 +RR2 H23 H23 H H 0 9.375 -64.484 5.271 +RR2 H24 H24 H H 0 7.514 -63.424 4.373 +RR2 H25 H25 H H 0 5.075 -60.382 -0.175 +RR2 H26 H26 H H 0 3.380 -60.142 -1.745 +RR2 H27 H27 H H 0 2.134 -61.990 -2.351 +RR2 H28 H28 H H 0 1.667 -64.436 -2.106 +RR2 H29 H29 H H 0 2.143 -66.435 -1.144 +RR2 H30 H30 H H 0 3.518 -67.798 0.443 +RR2 H31 H31 H H 0 5.228 -67.905 1.992 +RR2 H32 H32 H H 0 6.405 -65.973 2.518 +RR2 H33 H33 H H 0 3.275 -56.482 6.725 +RR2 H34 H34 H H 0 5.178 -53.135 5.472 +RR2 H35 H35 H H 0 6.372 -54.333 3.934 +RR2 H36 H36 H H 0 8.602 -61.047 -0.008 +RR2 H37 H37 H H 0 9.042 -58.772 0.075 +RR2 H38 H38 H H 0 7.903 -57.446 1.599 +RR2 H39 H39 H H 0 3.451 -60.472 5.578 +RR2 H40 H40 H H 0 3.170 -62.760 5.315 +RR2 H41 H41 H H 0 4.420 -63.884 3.717 +RR2 H42 H42 H H 0 4.863 -52.868 8.003 +RR2 H43 H43 H H 0 1.416 -54.714 6.947 +RR2 H44 H44 H H 0 0.247 -53.528 8.513 +RR2 H45 H45 H H 0 -0.616 -48.077 14.450 +RR2 H46 H46 H H 0 -1.848 -49.596 13.200 +RR2 H47 H47 H H 0 -0.779 -50.876 11.587 +RR2 H48 H48 H H 0 5.805 -49.947 10.802 +RR2 H49 H49 H H 0 6.825 -48.369 12.162 +RR2 H50 H50 H H 0 5.548 -47.203 13.710 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RR2 CA1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CA2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CA3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 NA1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CA4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 CA5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CA6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CA7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CA8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 NA2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CA9 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 CAA C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CAB C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CB1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CB2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CB3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 NB1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CB4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 CB5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CB6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CB7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CB8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 NB2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CB9 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CB0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 CBA C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CBB C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CC1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CC2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CC3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 NC1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CC4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 CC5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CC6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CC7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CC8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 NC2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CC9 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CC0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 CCA C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CCB C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CD1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 CD2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CD3 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 ND1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CD4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 CD5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CD6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CD7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 CD8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RR2 ND2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 CD9 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RR2 CD0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RR2 CDA C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 CDB C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>} +RR2 C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,4|C<3>} +RR2 C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 C13 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,3|C<3>} +RR2 C9B C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RR2 C9A C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +RR2 N9 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RR2 N14 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RR2 C8C C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RR2 C8D C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RR2 C4A C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RR2 N4 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 C3 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 C2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 C1 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RR2 C8B C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RR2 C8A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RR2 C4B C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RR2 C8 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RR2 C7 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 C6 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 C31 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|C<3>,3|H<1>} +RR2 C30 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,4|C<3>} +RR2 C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(H){1|H<1>,1|N<2>,3|C<3>} +RR2 C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,3|C<3>} +RR2 C9D C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RR2 C9C C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +RR2 N29 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RR2 N N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RR2 C8G C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RR2 C8H C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RR2 C4C C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RR2 N24 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 C23 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 C22 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 C21 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RR2 C8F C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RR2 C8E C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RR2 C4D C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RR2 C28 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RR2 C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RR2 C26 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RR2 N25 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RR2 H1 H(C[6a]C[6a]N[6a]) +RR2 H2 H(C[6a]C[6a]2) +RR2 H3 H(C[6a]C[6a,6a]C[6a]) +RR2 H4 H(C[6a]C[6a,6a]C[6a]) +RR2 H5 H(C[6a]C[6a,6a]C[6a]) +RR2 H6 H(C[6a]C[6a,6a]C[6a]) +RR2 H7 H(C[6a]C[6a]2) +RR2 H8 H(C[6a]C[6a]N[6a]) +RR2 H9 H(C[6a]C[6a]N[6a]) +RR2 H10 H(C[6a]C[6a]2) +RR2 H11 H(C[6a]C[6a,6a]C[6a]) +RR2 H12 H(C[6a]C[6a,6a]C[6a]) +RR2 H13 H(C[6a]C[6a,6a]C[6a]) +RR2 H14 H(C[6a]C[6a,6a]C[6a]) +RR2 H15 H(C[6a]C[6a]2) +RR2 H16 H(C[6a]C[6a]N[6a]) +RR2 H17 H(C[6a]C[6a]N[6a]) +RR2 H18 H(C[6a]C[6a]2) +RR2 H19 H(C[6a]C[6a,6a]C[6a]) +RR2 H20 H(C[6a]C[6a,6a]C[6a]) +RR2 H21 H(C[6a]C[6a,6a]C[6a]) +RR2 H22 H(C[6a]C[6a,6a]C[6a]) +RR2 H23 H(C[6a]C[6a]2) +RR2 H24 H(C[6a]C[6a]N[6a]) +RR2 H25 H(C[6a]C[6a]N[6a]) +RR2 H26 H(C[6a]C[6a]2) +RR2 H27 H(C[6a]C[6a,6a]C[6a]) +RR2 H28 H(C[6a]C[6a,6a]C[6a]) +RR2 H29 H(C[6a]C[6a,6a]C[6a]) +RR2 H30 H(C[6a]C[6a,6a]C[6a]) +RR2 H31 H(C[6a]C[6a]2) +RR2 H32 H(C[6a]C[6a]N[6a]) +RR2 H33 H(C[6a]C[6a,6a]C[6a]) +RR2 H34 H(C[6a]C[6a]2) +RR2 H35 H(C[6a]C[6a,6a]C[6a]) +RR2 H36 H(C[6a]C[6a]N[6a]) +RR2 H37 H(C[6a]C[6a]2) +RR2 H38 H(C[6a]C[6a,6a]C[6a]) +RR2 H39 H(C[6a]C[6a,6a]C[6a]) +RR2 H40 H(C[6a]C[6a]2) +RR2 H41 H(C[6a]C[6a]N[6a]) +RR2 H42 H(C[6a]C[6a,6a]C[6a]) +RR2 H43 H(C[6a]C[6a]2) +RR2 H44 H(C[6a]C[6a,6a]C[6a]) +RR2 H45 H(C[6a]C[6a]N[6a]) +RR2 H46 H(C[6a]C[6a]2) +RR2 H47 H(C[6a]C[6a,6a]C[6a]) +RR2 H48 H(C[6a]C[6a,6a]C[6a]) +RR2 H49 H(C[6a]C[6a]2) +RR2 H50 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RR2 NA1 RU1 SING n 2.07 0.06 2.07 0.06 +RR2 NC1 RU2 SING n 2.07 0.06 2.07 0.06 +RR2 ND1 RU2 SING n 2.07 0.06 2.07 0.06 +RR2 RU1 NA2 SING n 2.07 0.06 2.07 0.06 +RR2 RU1 NB1 SING n 2.07 0.06 2.07 0.06 +RR2 RU1 NB2 SING n 2.07 0.06 2.07 0.06 +RR2 RU2 ND2 SING n 2.07 0.06 2.07 0.06 +RR2 RU2 N4 SING n 2.07 0.06 2.07 0.06 +RR2 RU2 NC2 SING n 2.07 0.06 2.07 0.06 +RR2 RU2 N5 SING n 2.07 0.06 2.07 0.06 +RR2 N24 RU1 SING n 2.07 0.06 2.07 0.06 +RR2 N25 RU1 SING n 2.07 0.06 2.07 0.06 +RR2 CA1 NA1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CA1 CA2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CA2 CA3 DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CA3 CA5 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 NA1 CA4 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CA4 CA8 DOUBLE y 1.445 0.0118 1.445 0.0118 +RR2 CA4 CA5 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CA5 CA6 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CA6 CA7 SINGLE y 1.341 0.0158 1.341 0.0158 +RR2 CA7 CA9 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CA8 NA2 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 NA2 CAB DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CA8 CA9 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CA9 CA0 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 CA0 CAA DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CAA CAB SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CB1 NB1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CB1 CB2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CB2 CB3 DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CB3 CB5 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 NB1 CB4 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CB4 CB8 DOUBLE y 1.445 0.0118 1.445 0.0118 +RR2 CB4 CB5 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CB5 CB6 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CB6 CB7 SINGLE y 1.341 0.0158 1.341 0.0158 +RR2 CB8 CB9 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 NB2 CBB DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CB8 NB2 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CB9 CB0 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 CB7 CB9 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CB0 CBA DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CBA CBB SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CC1 NC1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CC2 CC3 DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CC1 CC2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CC3 CC5 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 NC1 CC4 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CC4 CC8 DOUBLE y 1.445 0.0118 1.445 0.0118 +RR2 CC5 CC6 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CC4 CC5 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CC6 CC7 SINGLE y 1.341 0.0158 1.341 0.0158 +RR2 CC7 CC9 DOUBLE y 1.430 0.0157 1.430 0.0157 +RR2 CC8 CC9 SINGLE y 1.411 0.0106 1.411 0.0106 +RR2 CC8 NC2 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 NC2 CCB DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CC9 CC0 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 CC0 CCA DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CCA CCB SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CD1 ND1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CD1 CD2 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 CD2 CD3 DOUBLE y 1.357 0.0130 1.357 0.0130 +RR2 CD3 CD5 SINGLE y 1.402 0.0145 1.402 0.0145 +RR2 ND1 CD4 SINGLE y 1.358 0.0123 1.358 0.0123 +RR2 CD4 CD8 DOUBLE 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1.417 0.0100 1.417 0.0100 +RR2 C9D N SINGLE y 1.353 0.0100 1.353 0.0100 +RR2 C9D C9C DOUBLE y 1.430 0.0103 1.430 0.0103 +RR2 C9C N29 SINGLE y 1.356 0.0100 1.356 0.0100 +RR2 N29 C8F DOUBLE y 1.329 0.0100 1.329 0.0100 +RR2 N C8G DOUBLE y 1.329 0.0100 1.329 0.0100 +RR2 C8G C8H SINGLE y 1.460 0.0100 1.460 0.0100 +RR2 C8H C21 DOUBLE y 1.398 0.0100 1.398 0.0100 +RR2 C8H C4C SINGLE y 1.416 0.0200 1.416 0.0200 +RR2 C4C N24 DOUBLE y 1.352 0.0100 1.352 0.0100 +RR2 N24 C23 SINGLE y 1.325 0.0104 1.325 0.0104 +RR2 C23 C22 DOUBLE y 1.402 0.0103 1.402 0.0103 +RR2 C22 C21 SINGLE y 1.369 0.0100 1.369 0.0100 +RR2 C8G C8F SINGLE y 1.425 0.0100 1.425 0.0100 +RR2 C8F C8E SINGLE y 1.460 0.0100 1.460 0.0100 +RR2 C8E C4D DOUBLE y 1.416 0.0200 1.416 0.0200 +RR2 C4C C4D SINGLE y 1.452 0.0200 1.452 0.0200 +RR2 C4D N25 SINGLE y 1.352 0.0100 1.352 0.0100 +RR2 C8E C28 SINGLE y 1.398 0.0100 1.398 0.0100 +RR2 C28 C27 DOUBLE y 1.369 0.0100 1.369 0.0100 +RR2 C27 C26 SINGLE y 1.402 0.0103 1.402 0.0103 +RR2 C26 N25 DOUBLE y 1.325 0.0104 1.325 0.0104 +RR2 CA1 H1 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CA2 H2 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CA3 H3 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CA6 H4 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CA7 H5 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CA0 H6 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CAA H7 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CAB H8 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CB1 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CB2 H10 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CB3 H11 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CB6 H12 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CB7 H13 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CB0 H14 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CBA H15 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CBB H16 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CC1 H17 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CC2 H18 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CC3 H19 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CC6 H20 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CC7 H21 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CC0 H22 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CCA H23 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CCB H24 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CD1 H25 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 CD2 H26 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CD3 H27 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CD6 H28 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CD7 H29 SINGLE n 1.085 0.0150 0.942 0.0181 +RR2 CD0 H30 SINGLE n 1.085 0.0150 0.941 0.0175 +RR2 CDA H31 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 CDB H32 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 C10 H33 SINGLE n 1.085 0.0150 0.947 0.0100 +RR2 C12 H34 SINGLE n 1.085 0.0150 0.944 0.0173 +RR2 C13 H35 SINGLE n 1.085 0.0150 0.947 0.0117 +RR2 C3 H36 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 C2 H37 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 C1 H38 SINGLE n 1.085 0.0150 0.943 0.0165 +RR2 C8 H39 SINGLE n 1.085 0.0150 0.943 0.0165 +RR2 C7 H40 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 C6 H41 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 C30 H42 SINGLE n 1.085 0.0150 0.947 0.0100 +RR2 C32 H43 SINGLE n 1.085 0.0150 0.944 0.0173 +RR2 C33 H44 SINGLE n 1.085 0.0150 0.947 0.0117 +RR2 C23 H45 SINGLE n 1.085 0.0150 0.942 0.0200 +RR2 C22 H46 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 C21 H47 SINGLE n 1.085 0.0150 0.943 0.0165 +RR2 C28 H48 SINGLE n 1.085 0.0150 0.943 0.0165 +RR2 C27 H49 SINGLE n 1.085 0.0150 0.941 0.0183 +RR2 C26 H50 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RR2 NA1 CA1 CA2 124.025 1.50 +RR2 NA1 CA1 H1 117.783 1.50 +RR2 CA2 CA1 H1 118.192 1.50 +RR2 CA1 CA2 CA3 118.847 1.50 +RR2 CA1 CA2 H2 120.469 1.50 +RR2 CA3 CA2 H2 120.684 1.50 +RR2 CA2 CA3 CA5 119.906 1.50 +RR2 CA2 CA3 H3 120.215 1.50 +RR2 CA5 CA3 H3 119.879 1.50 +RR2 CA1 NA1 CA4 117.541 1.50 +RR2 NA1 CA4 CA8 118.538 1.50 +RR2 NA1 CA4 CA5 122.294 1.50 +RR2 CA8 CA4 CA5 119.168 1.50 +RR2 CA3 CA5 CA4 117.382 1.50 +RR2 CA3 CA5 CA6 122.953 1.50 +RR2 CA4 CA5 CA6 119.665 1.50 +RR2 CA5 CA6 CA7 121.167 1.50 +RR2 CA5 CA6 H4 119.198 1.50 +RR2 CA7 CA6 H4 119.635 1.50 +RR2 CA6 CA7 CA9 121.167 1.50 +RR2 CA6 CA7 H5 119.635 1.50 +RR2 CA9 CA7 H5 119.198 1.50 +RR2 CA4 CA8 NA2 118.538 1.50 +RR2 CA4 CA8 CA9 119.168 1.50 +RR2 NA2 CA8 CA9 122.294 1.50 +RR2 CA8 NA2 CAB 117.541 1.50 +RR2 CA7 CA9 CA8 119.660 1.50 +RR2 CA7 CA9 CA0 122.953 1.50 +RR2 CA8 CA9 CA0 117.387 1.50 +RR2 CA9 CA0 CAA 119.906 1.50 +RR2 CA9 CA0 H6 119.879 1.50 +RR2 CAA CA0 H6 120.215 1.50 +RR2 CA0 CAA CAB 118.847 1.50 +RR2 CA0 CAA H7 120.684 1.50 +RR2 CAB CAA H7 120.469 1.50 +RR2 NA2 CAB CAA 124.025 1.50 +RR2 NA2 CAB H8 117.783 1.50 +RR2 CAA CAB H8 118.192 1.50 +RR2 NB1 CB1 CB2 124.025 1.50 +RR2 NB1 CB1 H9 117.783 1.50 +RR2 CB2 CB1 H9 118.192 1.50 +RR2 CB1 CB2 CB3 118.847 1.50 +RR2 CB1 CB2 H10 120.469 1.50 +RR2 CB3 CB2 H10 120.684 1.50 +RR2 CB2 CB3 CB5 119.906 1.50 +RR2 CB2 CB3 H11 120.215 1.50 +RR2 CB5 CB3 H11 119.879 1.50 +RR2 CB1 NB1 CB4 117.541 1.50 +RR2 NB1 CB4 CB8 118.538 1.50 +RR2 NB1 CB4 CB5 122.294 1.50 +RR2 CB8 CB4 CB5 119.168 1.50 +RR2 CB3 CB5 CB4 117.382 1.50 +RR2 CB3 CB5 CB6 122.953 1.50 +RR2 CB4 CB5 CB6 119.665 1.50 +RR2 CB5 CB6 CB7 121.167 1.50 +RR2 CB5 CB6 H12 119.198 1.50 +RR2 CB7 CB6 H12 119.635 1.50 +RR2 CB6 CB7 CB9 121.167 1.50 +RR2 CB6 CB7 H13 119.635 1.50 +RR2 CB9 CB7 H13 119.198 1.50 +RR2 CB4 CB8 CB9 119.168 1.50 +RR2 CB4 CB8 NB2 118.538 1.50 +RR2 CB9 CB8 NB2 122.294 1.50 +RR2 CBB NB2 CB8 117.541 1.50 +RR2 CB8 CB9 CB0 117.382 1.50 +RR2 CB8 CB9 CB7 119.665 1.50 +RR2 CB0 CB9 CB7 122.953 1.50 +RR2 CB9 CB0 CBA 119.906 1.50 +RR2 CB9 CB0 H14 119.879 1.50 +RR2 CBA CB0 H14 120.215 1.50 +RR2 CB0 CBA CBB 118.847 1.50 +RR2 CB0 CBA H15 120.684 1.50 +RR2 CBB CBA H15 120.469 1.50 +RR2 NB2 CBB CBA 124.025 1.50 +RR2 NB2 CBB H16 117.783 1.50 +RR2 CBA CBB H16 118.192 1.50 +RR2 NC1 CC1 CC2 124.025 1.50 +RR2 NC1 CC1 H17 117.783 1.50 +RR2 CC2 CC1 H17 118.192 1.50 +RR2 CC3 CC2 CC1 118.847 1.50 +RR2 CC3 CC2 H18 120.684 1.50 +RR2 CC1 CC2 H18 120.469 1.50 +RR2 CC2 CC3 CC5 119.906 1.50 +RR2 CC2 CC3 H19 120.215 1.50 +RR2 CC5 CC3 H19 119.879 1.50 +RR2 CC1 NC1 CC4 117.541 1.50 +RR2 NC1 CC4 CC8 118.538 1.50 +RR2 NC1 CC4 CC5 122.294 1.50 +RR2 CC8 CC4 CC5 119.168 1.50 +RR2 CC3 CC5 CC6 122.948 1.50 +RR2 CC3 CC5 CC4 117.387 1.50 +RR2 CC6 CC5 CC4 119.665 1.50 +RR2 CC5 CC6 CC7 121.167 1.50 +RR2 CC5 CC6 H20 119.198 1.50 +RR2 CC7 CC6 H20 119.635 1.50 +RR2 CC6 CC7 CC9 121.167 1.50 +RR2 CC6 CC7 H21 119.635 1.50 +RR2 CC9 CC7 H21 119.198 1.50 +RR2 CC4 CC8 CC9 119.168 1.50 +RR2 CC4 CC8 NC2 118.538 1.50 +RR2 CC9 CC8 NC2 122.294 1.50 +RR2 CC8 NC2 CCB 117.541 1.50 +RR2 CC7 CC9 CC8 119.660 1.50 +RR2 CC7 CC9 CC0 122.953 1.50 +RR2 CC8 CC9 CC0 117.387 1.50 +RR2 CC9 CC0 CCA 119.906 1.50 +RR2 CC9 CC0 H22 119.879 1.50 +RR2 CCA CC0 H22 120.215 1.50 +RR2 CC0 CCA CCB 118.847 1.50 +RR2 CC0 CCA H23 120.684 1.50 +RR2 CCB CCA H23 120.469 1.50 +RR2 NC2 CCB CCA 124.025 1.50 +RR2 NC2 CCB H24 117.783 1.50 +RR2 CCA CCB H24 118.192 1.50 +RR2 ND1 CD1 CD2 124.025 1.50 +RR2 ND1 CD1 H25 117.783 1.50 +RR2 CD2 CD1 H25 118.192 1.50 +RR2 CD1 CD2 CD3 118.847 1.50 +RR2 CD1 CD2 H26 120.469 1.50 +RR2 CD3 CD2 H26 120.684 1.50 +RR2 CD2 CD3 CD5 119.906 1.50 +RR2 CD2 CD3 H27 120.215 1.50 +RR2 CD5 CD3 H27 119.879 1.50 +RR2 CD1 ND1 CD4 117.541 1.50 +RR2 ND1 CD4 CD8 118.538 1.50 +RR2 ND1 CD4 CD5 122.294 1.50 +RR2 CD8 CD4 CD5 119.168 1.50 +RR2 CD3 CD5 CD4 117.382 1.50 +RR2 CD3 CD5 CD6 122.953 1.50 +RR2 CD4 CD5 CD6 119.665 1.50 +RR2 CD5 CD6 CD7 121.167 1.50 +RR2 CD5 CD6 H28 119.198 1.50 +RR2 CD7 CD6 H28 119.635 1.50 +RR2 CD6 CD7 CD9 121.167 1.50 +RR2 CD6 CD7 H29 119.635 1.50 +RR2 CD9 CD7 H29 119.198 1.50 +RR2 CD4 CD8 ND2 118.538 1.50 +RR2 CD4 CD8 CD9 119.168 1.50 +RR2 ND2 CD8 CD9 122.294 1.50 +RR2 CD8 ND2 CDB 117.541 1.50 +RR2 CD7 CD9 CD8 119.660 1.50 +RR2 CD7 CD9 CD0 122.953 1.50 +RR2 CD8 CD9 CD0 117.387 1.50 +RR2 CD9 CD0 CDA 119.906 1.50 +RR2 CD9 CD0 H30 119.879 1.50 +RR2 CDA CD0 H30 120.215 1.50 +RR2 CD0 CDA CDB 118.847 1.50 +RR2 CD0 CDA H31 120.684 1.50 +RR2 CDB CDA H31 120.469 1.50 +RR2 ND2 CDB CDA 124.025 1.50 +RR2 ND2 CDB H32 117.783 1.50 +RR2 CDA CDB H32 118.192 1.50 +RR2 C31 C11 C10 118.434 3.00 +RR2 C31 C11 C12 123.174 3.00 +RR2 C10 C11 C12 118.391 1.50 +RR2 C11 C10 C9A 121.563 1.50 +RR2 C11 C10 H33 119.412 1.50 +RR2 C9A C10 H33 119.025 1.50 +RR2 C11 C12 C13 121.959 1.50 +RR2 C11 C12 H34 119.228 1.50 +RR2 C13 C12 H34 118.813 1.50 +RR2 C12 C13 C9B 120.143 1.50 +RR2 C12 C13 H35 119.987 1.50 +RR2 C9B C13 H35 119.870 1.53 +RR2 C13 C9B C9A 118.940 1.50 +RR2 C13 C9B N14 119.667 1.50 +RR2 C9A C9B N14 121.394 1.50 +RR2 C9B C9A C10 119.003 1.50 +RR2 C9B C9A N9 121.394 1.50 +RR2 C10 C9A N9 119.603 1.50 +RR2 C9A N9 C8B 116.796 1.50 +RR2 C9B N14 C8C 116.796 1.50 +RR2 N14 C8C C8B 121.811 1.50 +RR2 N14 C8C C8D 118.567 1.50 +RR2 C8B C8C C8D 119.623 1.50 +RR2 C8C C8D C4A 120.424 1.50 +RR2 C8C C8D C1 121.337 1.50 +RR2 C4A C8D C1 118.239 1.50 +RR2 C8D C4A C4B 119.954 1.50 +RR2 C8D C4A N4 122.586 1.50 +RR2 C4B C4A N4 117.460 1.50 +RR2 C4A N4 C3 117.185 1.50 +RR2 C2 C3 N4 124.071 1.50 +RR2 C2 C3 H36 118.169 1.50 +RR2 N4 C3 H36 117.760 1.50 +RR2 C3 C2 C1 118.678 1.50 +RR2 C3 C2 H37 120.472 1.50 +RR2 C1 C2 H37 120.850 1.50 +RR2 C2 C1 C8D 119.240 1.50 +RR2 C2 C1 H38 120.391 1.50 +RR2 C8D C1 H38 120.369 1.50 +RR2 C8C C8B N9 121.811 1.50 +RR2 C8C C8B C8A 119.623 1.50 +RR2 N9 C8B C8A 118.567 1.50 +RR2 C8B C8A C8 121.337 1.50 +RR2 C8B C8A C4B 120.424 1.50 +RR2 C8 C8A C4B 118.239 1.50 +RR2 C4A C4B C8A 119.954 1.50 +RR2 C4A C4B N5 117.460 1.50 +RR2 C8A C4B N5 122.586 1.50 +RR2 C8A C8 C7 119.240 1.50 +RR2 C8A C8 H39 120.369 1.50 +RR2 C7 C8 H39 120.391 1.50 +RR2 C8 C7 C6 118.678 1.50 +RR2 C8 C7 H40 120.850 1.50 +RR2 C6 C7 H40 120.472 1.50 +RR2 C7 C6 N5 124.071 1.50 +RR2 C7 C6 H41 118.169 1.50 +RR2 N5 C6 H41 117.760 1.50 +RR2 C4B N5 C6 117.185 1.50 +RR2 C11 C31 C32 123.174 3.00 +RR2 C11 C31 C30 118.434 3.00 +RR2 C32 C31 C30 118.391 1.50 +RR2 C31 C30 C9C 121.563 1.50 +RR2 C31 C30 H42 119.412 1.50 +RR2 C9C C30 H42 119.025 1.50 +RR2 C31 C32 C33 121.959 1.50 +RR2 C31 C32 H43 119.228 1.50 +RR2 C33 C32 H43 118.813 1.50 +RR2 C32 C33 C9D 120.143 1.50 +RR2 C32 C33 H44 119.987 1.50 +RR2 C9D C33 H44 119.870 1.53 +RR2 C33 C9D N 119.667 1.50 +RR2 C33 C9D C9C 118.940 1.50 +RR2 N C9D C9C 121.394 1.50 +RR2 C30 C9C C9D 119.003 1.50 +RR2 C30 C9C N29 119.603 1.50 +RR2 C9D C9C N29 121.394 1.50 +RR2 C9C N29 C8F 116.796 1.50 +RR2 C9D N C8G 116.796 1.50 +RR2 N C8G C8H 118.567 1.50 +RR2 N C8G C8F 121.811 1.50 +RR2 C8H C8G C8F 119.623 1.50 +RR2 C8G C8H C21 121.337 1.50 +RR2 C8G C8H C4C 120.424 1.50 +RR2 C21 C8H C4C 118.239 1.50 +RR2 C8H C4C N24 122.586 1.50 +RR2 C8H C4C C4D 119.954 1.50 +RR2 N24 C4C C4D 117.460 1.50 +RR2 C4C N24 C23 117.185 1.50 +RR2 N24 C23 C22 124.071 1.50 +RR2 N24 C23 H45 117.760 1.50 +RR2 C22 C23 H45 118.169 1.50 +RR2 C23 C22 C21 118.678 1.50 +RR2 C23 C22 H46 120.472 1.50 +RR2 C21 C22 H46 120.850 1.50 +RR2 C8H C21 C22 119.240 1.50 +RR2 C8H C21 H47 120.369 1.50 +RR2 C22 C21 H47 120.391 1.50 +RR2 N29 C8F C8G 121.811 1.50 +RR2 N29 C8F C8E 118.567 1.50 +RR2 C8G C8F C8E 119.623 1.50 +RR2 C8F C8E C4D 120.424 1.50 +RR2 C8F C8E C28 121.337 1.50 +RR2 C4D C8E C28 118.239 1.50 +RR2 C8E C4D C4C 119.954 1.50 +RR2 C8E C4D N25 122.586 1.50 +RR2 C4C C4D N25 117.460 1.50 +RR2 C8E C28 C27 119.240 1.50 +RR2 C8E C28 H48 120.369 1.50 +RR2 C27 C28 H48 120.391 1.50 +RR2 C28 C27 C26 118.678 1.50 +RR2 C28 C27 H49 120.850 1.50 +RR2 C26 C27 H49 120.472 1.50 +RR2 C27 C26 N25 124.071 1.50 +RR2 C27 C26 H50 118.169 1.50 +RR2 N25 C26 H50 117.760 1.50 +RR2 C4D N25 C26 117.185 1.50 +RR2 NA1 RU1 NB1 90.003 2.689 +RR2 NA1 RU1 N24 90.003 2.689 +RR2 NA1 RU1 N25 90.003 2.689 +RR2 NA1 RU1 NA2 90.003 2.689 +RR2 NA1 RU1 NB2 180.0 3.121 +RR2 NB1 RU1 N24 90.003 2.689 +RR2 NB1 RU1 N25 180.0 3.121 +RR2 NB1 RU1 NA2 90.003 2.689 +RR2 NB1 RU1 NB2 90.003 2.689 +RR2 N24 RU1 N25 90.003 2.689 +RR2 N24 RU1 NA2 180.0 3.121 +RR2 N24 RU1 NB2 90.003 2.689 +RR2 N25 RU1 NA2 90.003 2.689 +RR2 N25 RU1 NB2 90.003 2.689 +RR2 NA2 RU1 NB2 90.003 2.689 +RR2 NC1 RU2 ND1 90.003 2.689 +RR2 NC1 RU2 NC2 90.003 2.689 +RR2 NC1 RU2 ND2 90.003 2.689 +RR2 NC1 RU2 N4 90.003 2.689 +RR2 NC1 RU2 N5 180.0 3.121 +RR2 ND1 RU2 NC2 180.0 3.121 +RR2 ND1 RU2 ND2 90.003 2.689 +RR2 ND1 RU2 N4 90.003 2.689 +RR2 ND1 RU2 N5 90.003 2.689 +RR2 NC2 RU2 ND2 90.003 2.689 +RR2 NC2 RU2 N4 90.003 2.689 +RR2 NC2 RU2 N5 90.003 2.689 +RR2 ND2 RU2 N4 180.0 3.121 +RR2 ND2 RU2 N5 90.003 2.689 +RR2 N4 RU2 N5 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RR2 const_359 NA1 CA1 CA2 CA3 0.000 0.0 1 +RR2 const_362 H1 CA1 CA2 H2 0.000 0.0 1 +RR2 const_171 CA2 CA1 NA1 CA4 0.000 0.0 1 +RR2 const_167 CAA CA0 CA9 CA8 0.000 0.0 1 +RR2 const_170 H6 CA0 CA9 CA7 0.000 0.0 1 +RR2 const_163 CA9 CA0 CAA CAB 0.000 0.0 1 +RR2 const_166 H6 CA0 CAA H7 0.000 0.0 1 +RR2 const_159 CA0 CAA CAB NA2 0.000 0.0 1 +RR2 const_162 H7 CAA CAB H8 0.000 0.0 1 +RR2 const_363 NB1 CB1 CB2 CB3 0.000 0.0 1 +RR2 const_366 H9 CB1 CB2 H10 0.000 0.0 1 +RR2 const_225 CB2 CB1 NB1 CB4 0.000 0.0 1 +RR2 const_237 CB1 CB2 CB3 CB5 0.000 0.0 1 +RR2 const_240 H10 CB2 CB3 H11 0.000 0.0 1 +RR2 const_233 CB2 CB3 CB5 CB4 0.000 0.0 1 +RR2 const_236 H11 CB3 CB5 CB6 0.000 0.0 1 +RR2 const_227 CB5 CB4 NB1 CB1 0.000 0.0 1 +RR2 const_229 NB1 CB4 CB5 CB3 0.000 0.0 1 +RR2 const_232 CB8 CB4 CB5 CB6 0.000 0.0 1 +RR2 const_241 CB5 CB4 CB8 CB9 0.000 0.0 1 +RR2 const_244 NB1 CB4 CB8 NB2 0.000 0.0 1 +RR2 const_253 CB4 CB5 CB6 CB7 0.000 0.0 1 +RR2 const_256 CB3 CB5 CB6 H12 0.000 0.0 1 +RR2 const_183 CA1 CA2 CA3 CA5 0.000 0.0 1 +RR2 const_186 H2 CA2 CA3 H3 0.000 0.0 1 +RR2 const_249 CB5 CB6 CB7 CB9 0.000 0.0 1 +RR2 const_252 H12 CB6 CB7 H13 0.000 0.0 1 +RR2 const_245 CB6 CB7 CB9 CB8 0.000 0.0 1 +RR2 const_248 H13 CB7 CB9 CB0 0.000 0.0 1 +RR2 const_367 CB9 CB8 NB2 CBB 0.000 0.0 1 +RR2 const_207 CB4 CB8 CB9 CB7 0.000 0.0 1 +RR2 const_210 NB2 CB8 CB9 CB0 0.000 0.0 1 +RR2 const_223 CBA CBB NB2 CB8 0.000 0.0 1 +RR2 const_211 CBA CB0 CB9 CB8 0.000 0.0 1 +RR2 const_214 H14 CB0 CB9 CB7 0.000 0.0 1 +RR2 const_215 CB9 CB0 CBA CBB 0.000 0.0 1 +RR2 const_218 H14 CB0 CBA H15 0.000 0.0 1 +RR2 const_219 CB0 CBA CBB NB2 0.000 0.0 1 +RR2 const_222 H15 CBA CBB H16 0.000 0.0 1 +RR2 const_369 NC1 CC1 CC2 CC3 0.000 0.0 1 +RR2 const_372 H17 CC1 CC2 H18 0.000 0.0 1 +RR2 const_275 CC2 CC1 NC1 CC4 0.000 0.0 1 +RR2 const_287 CC1 CC2 CC3 CC5 0.000 0.0 1 +RR2 const_290 H18 CC2 CC3 H19 0.000 0.0 1 +RR2 const_179 CA2 CA3 CA5 CA4 0.000 0.0 1 +RR2 const_182 H3 CA3 CA5 CA6 0.000 0.0 1 +RR2 const_283 CC2 CC3 CC5 CC4 0.000 0.0 1 +RR2 const_286 H19 CC3 CC5 CC6 0.000 0.0 1 +RR2 const_277 CC5 CC4 NC1 CC1 0.000 0.0 1 +RR2 const_279 NC1 CC4 CC5 CC3 0.000 0.0 1 +RR2 const_282 CC8 CC4 CC5 CC6 0.000 0.0 1 +RR2 const_291 CC5 CC4 CC8 CC9 0.000 0.0 1 +RR2 const_294 NC1 CC4 CC8 NC2 0.000 0.0 1 +RR2 const_303 CC4 CC5 CC6 CC7 0.000 0.0 1 +RR2 const_306 CC3 CC5 CC6 H20 0.000 0.0 1 +RR2 const_299 CC5 CC6 CC7 CC9 0.000 0.0 1 +RR2 const_302 H20 CC6 CC7 H21 0.000 0.0 1 +RR2 const_295 CC6 CC7 CC9 CC8 0.000 0.0 1 +RR2 const_298 H21 CC7 CC9 CC0 0.000 0.0 1 +RR2 const_373 CC9 CC8 NC2 CCB 0.000 0.0 1 +RR2 const_257 CC4 CC8 CC9 CC7 0.000 0.0 1 +RR2 const_260 NC2 CC8 CC9 CC0 0.000 0.0 1 +RR2 const_273 CCA CCB NC2 CC8 0.000 0.0 1 +RR2 const_261 CCA CC0 CC9 CC8 0.000 0.0 1 +RR2 const_264 H22 CC0 CC9 CC7 0.000 0.0 1 +RR2 const_265 CC9 CC0 CCA CCB 0.000 0.0 1 +RR2 const_268 H22 CC0 CCA H23 0.000 0.0 1 +RR2 const_173 CA5 CA4 NA1 CA1 0.000 0.0 1 +RR2 const_269 CC0 CCA CCB NC2 0.000 0.0 1 +RR2 const_272 H23 CCA CCB H24 0.000 0.0 1 +RR2 const_375 ND1 CD1 CD2 CD3 0.000 0.0 1 +RR2 const_378 H25 CD1 CD2 H26 0.000 0.0 1 +RR2 const_323 CD2 CD1 ND1 CD4 0.000 0.0 1 +RR2 const_335 CD1 CD2 CD3 CD5 0.000 0.0 1 +RR2 const_338 H26 CD2 CD3 H27 0.000 0.0 1 +RR2 const_331 CD2 CD3 CD5 CD4 0.000 0.0 1 +RR2 const_334 H27 CD3 CD5 CD6 0.000 0.0 1 +RR2 const_325 CD5 CD4 ND1 CD1 0.000 0.0 1 +RR2 const_327 ND1 CD4 CD5 CD3 0.000 0.0 1 +RR2 const_330 CD8 CD4 CD5 CD6 0.000 0.0 1 +RR2 const_339 CD5 CD4 CD8 CD9 0.000 0.0 1 +RR2 const_342 ND1 CD4 CD8 ND2 0.000 0.0 1 +RR2 const_355 CD4 CD5 CD6 CD7 0.000 0.0 1 +RR2 const_358 CD3 CD5 CD6 H28 0.000 0.0 1 +RR2 const_351 CD5 CD6 CD7 CD9 0.000 0.0 1 +RR2 const_354 H28 CD6 CD7 H29 0.000 0.0 1 +RR2 const_347 CD6 CD7 CD9 CD8 0.000 0.0 1 +RR2 const_350 H29 CD7 CD9 CD0 0.000 0.0 1 +RR2 const_175 NA1 CA4 CA5 CA3 0.000 0.0 1 +RR2 const_178 CA8 CA4 CA5 CA6 0.000 0.0 1 +RR2 const_187 CA5 CA4 CA8 CA9 0.000 0.0 1 +RR2 const_190 NA1 CA4 CA8 NA2 0.000 0.0 1 +RR2 const_307 CD9 CD8 ND2 CDB 0.000 0.0 1 +RR2 const_343 CD4 CD8 CD9 CD7 0.000 0.0 1 +RR2 const_346 ND2 CD8 CD9 CD0 0.000 0.0 1 +RR2 const_309 CDA CDB ND2 CD8 0.000 0.0 1 +RR2 const_319 CDA CD0 CD9 CD8 0.000 0.0 1 +RR2 const_322 H30 CD0 CD9 CD7 0.000 0.0 1 +RR2 const_315 CD9 CD0 CDA CDB 0.000 0.0 1 +RR2 const_318 H30 CD0 CDA H31 0.000 0.0 1 +RR2 const_311 CD0 CDA CDB ND2 0.000 0.0 1 +RR2 const_314 H31 CDA CDB H32 0.000 0.0 1 +RR2 const_sp2_sp2_1 C9A C10 C11 C12 0.000 0.0 1 +RR2 const_sp2_sp2_4 H33 C10 C11 C31 0.000 0.0 1 +RR2 const_383 C10 C11 C12 C13 0.000 0.0 1 +RR2 const_386 C31 C11 C12 H34 0.000 0.0 1 +RR2 sp2_sp2_379 C10 C11 C31 C32 180.000 5.0 2 +RR2 sp2_sp2_382 C12 C11 C31 C30 180.000 5.0 2 +RR2 const_sp2_sp2_5 C11 C10 C9A C9B 0.000 0.0 1 +RR2 const_sp2_sp2_8 H33 C10 C9A N9 0.000 0.0 1 +RR2 const_17 C11 C12 C13 C9B 0.000 0.0 1 +RR2 const_20 H34 C12 C13 H35 0.000 0.0 1 +RR2 const_13 C12 C13 C9B C9A 0.000 0.0 1 +RR2 const_16 H35 C13 C9B N14 0.000 0.0 1 +RR2 const_203 CA4 CA5 CA6 CA7 0.000 0.0 1 +RR2 const_206 CA3 CA5 CA6 H4 0.000 0.0 1 +RR2 const_sp2_sp2_9 C10 C9A C9B C13 0.000 0.0 1 +RR2 const_12 N9 C9A C9B N14 0.000 0.0 1 +RR2 const_387 C9A C9B N14 C8C 0.000 0.0 1 +RR2 const_137 C9B C9A N9 C8B 0.000 0.0 1 +RR2 const_139 C8C C8B N9 C9A 0.000 0.0 1 +RR2 const_141 C8B C8C N14 C9B 0.000 0.0 1 +RR2 const_389 C8B C8C C8D C4A 0.000 0.0 1 +RR2 const_392 N14 C8C C8D C1 0.000 0.0 1 +RR2 const_89 N9 C8B C8C N14 0.000 0.0 1 +RR2 const_92 C8A C8B C8C C8D 0.000 0.0 1 +RR2 const_21 C4B C4A C8D C8C 0.000 0.0 1 +RR2 const_24 N4 C4A C8D C1 0.000 0.0 1 +RR2 const_393 C2 C1 C8D C4A 0.000 0.0 1 +RR2 const_396 H38 C1 C8D C8C 0.000 0.0 1 +RR2 const_25 C8D C4A N4 C3 0.000 0.0 1 +RR2 const_101 C8D C4A C4B C8A 0.000 0.0 1 +RR2 const_104 N4 C4A C4B N5 0.000 0.0 1 +RR2 const_27 C2 C3 N4 C4A 0.000 0.0 1 +RR2 const_29 C1 C2 C3 N4 0.000 0.0 1 +RR2 const_32 H37 C2 C3 H36 0.000 0.0 1 +RR2 const_33 C8D C1 C2 C3 0.000 0.0 1 +RR2 const_36 H38 C1 C2 H37 0.000 0.0 1 +RR2 const_199 CA5 CA6 CA7 CA9 0.000 0.0 1 +RR2 const_202 H4 CA6 CA7 H5 0.000 0.0 1 +RR2 const_93 C4B C8A C8B C8C 0.000 0.0 1 +RR2 const_96 C8 C8A C8B N9 0.000 0.0 1 +RR2 const_97 C4A C4B C8A C8B 0.000 0.0 1 +RR2 const_100 N5 C4B C8A C8 0.000 0.0 1 +RR2 const_105 C7 C8 C8A C4B 0.000 0.0 1 +RR2 const_108 H39 C8 C8A C8B 0.000 0.0 1 +RR2 const_119 C8A C4B N5 C6 0.000 0.0 1 +RR2 const_109 C6 C7 C8 C8A 0.000 0.0 1 +RR2 const_112 H40 C7 C8 H39 0.000 0.0 1 +RR2 const_113 N5 C6 C7 C8 0.000 0.0 1 +RR2 const_116 H41 C6 C7 H40 0.000 0.0 1 +RR2 const_117 C7 C6 N5 C4B 0.000 0.0 1 +RR2 const_397 C9C C30 C31 C32 0.000 0.0 1 +RR2 const_400 H42 C30 C31 C11 0.000 0.0 1 +RR2 const_69 C30 C31 C32 C33 0.000 0.0 1 +RR2 const_72 C11 C31 C32 H43 0.000 0.0 1 +RR2 const_85 C31 C30 C9C C9D 0.000 0.0 1 +RR2 const_88 H42 C30 C9C N29 0.000 0.0 1 +RR2 const_195 CA6 CA7 CA9 CA8 0.000 0.0 1 +RR2 const_198 H5 CA7 CA9 CA0 0.000 0.0 1 +RR2 const_73 C31 C32 C33 C9D 0.000 0.0 1 +RR2 const_76 H43 C32 C33 H44 0.000 0.0 1 +RR2 const_77 C32 C33 C9D C9C 0.000 0.0 1 +RR2 const_80 H44 C33 C9D N 0.000 0.0 1 +RR2 const_81 C30 C9C C9D C33 0.000 0.0 1 +RR2 const_84 N29 C9C C9D N 0.000 0.0 1 +RR2 const_143 C9C C9D N C8G 0.000 0.0 1 +RR2 const_153 C9D C9C N29 C8F 0.000 0.0 1 +RR2 const_151 C8G C8F N29 C9C 0.000 0.0 1 +RR2 const_145 C8F C8G N C9D 0.000 0.0 1 +RR2 const_121 C8F C8G C8H C4C 0.000 0.0 1 +RR2 const_124 N C8G C8H C21 0.000 0.0 1 +RR2 const_147 N29 C8F C8G N 0.000 0.0 1 +RR2 const_150 C8E C8F C8G C8H 0.000 0.0 1 +RR2 const_125 N24 C4C C8H C21 0.000 0.0 1 +RR2 const_128 C4D C4C C8H C8G 0.000 0.0 1 +RR2 const_37 C22 C21 C8H C4C 0.000 0.0 1 +RR2 const_40 H47 C21 C8H C8G 0.000 0.0 1 +RR2 const_51 C8H C4C N24 C23 0.000 0.0 1 +RR2 const_129 C8H C4C C4D C8E 0.000 0.0 1 +RR2 const_132 N24 C4C C4D N25 0.000 0.0 1 +RR2 const_49 C22 C23 N24 C4C 0.000 0.0 1 +RR2 const_191 CA4 CA8 CA9 CA7 0.000 0.0 1 +RR2 const_194 NA2 CA8 CA9 CA0 0.000 0.0 1 +RR2 const_155 CA9 CA8 NA2 CAB 0.000 0.0 1 +RR2 const_45 C21 C22 C23 N24 0.000 0.0 1 +RR2 const_48 H46 C22 C23 H45 0.000 0.0 1 +RR2 const_41 C8H C21 C22 C23 0.000 0.0 1 +RR2 const_44 H47 C21 C22 H46 0.000 0.0 1 +RR2 const_133 C4D C8E C8F C8G 0.000 0.0 1 +RR2 const_136 C28 C8E C8F N29 0.000 0.0 1 +RR2 const_53 C4C C4D C8E C8F 0.000 0.0 1 +RR2 const_56 N25 C4D C8E C28 0.000 0.0 1 +RR2 const_401 C27 C28 C8E C4D 0.000 0.0 1 +RR2 const_404 H48 C28 C8E C8F 0.000 0.0 1 +RR2 const_57 C8E C4D N25 C26 0.000 0.0 1 +RR2 const_65 C26 C27 C28 C8E 0.000 0.0 1 +RR2 const_68 H49 C27 C28 H48 0.000 0.0 1 +RR2 const_61 N25 C26 C27 C28 0.000 0.0 1 +RR2 const_64 H50 C26 C27 H49 0.000 0.0 1 +RR2 const_59 C27 C26 N25 C4D 0.000 0.0 1 +RR2 const_157 CAA CAB NA2 CA8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RR2 plan-1 CA1 0.020 +RR2 plan-1 CA2 0.020 +RR2 plan-1 CA3 0.020 +RR2 plan-1 CA4 0.020 +RR2 plan-1 CA5 0.020 +RR2 plan-1 CA6 0.020 +RR2 plan-1 CA8 0.020 +RR2 plan-1 H1 0.020 +RR2 plan-1 H2 0.020 +RR2 plan-1 H3 0.020 +RR2 plan-1 NA1 0.020 +RR2 plan-2 CA0 0.020 +RR2 plan-2 CA4 0.020 +RR2 plan-2 CA7 0.020 +RR2 plan-2 CA8 0.020 +RR2 plan-2 CA9 0.020 +RR2 plan-2 CAA 0.020 +RR2 plan-2 CAB 0.020 +RR2 plan-2 H6 0.020 +RR2 plan-2 H7 0.020 +RR2 plan-2 H8 0.020 +RR2 plan-2 NA2 0.020 +RR2 plan-3 CA0 0.020 +RR2 plan-3 CA3 0.020 +RR2 plan-3 CA4 0.020 +RR2 plan-3 CA5 0.020 +RR2 plan-3 CA6 0.020 +RR2 plan-3 CA7 0.020 +RR2 plan-3 CA8 0.020 +RR2 plan-3 CA9 0.020 +RR2 plan-3 H4 0.020 +RR2 plan-3 H5 0.020 +RR2 plan-3 NA1 0.020 +RR2 plan-3 NA2 0.020 +RR2 plan-4 CB1 0.020 +RR2 plan-4 CB2 0.020 +RR2 plan-4 CB3 0.020 +RR2 plan-4 CB4 0.020 +RR2 plan-4 CB5 0.020 +RR2 plan-4 CB6 0.020 +RR2 plan-4 CB8 0.020 +RR2 plan-4 H10 0.020 +RR2 plan-4 H11 0.020 +RR2 plan-4 H9 0.020 +RR2 plan-4 NB1 0.020 +RR2 plan-5 CB0 0.020 +RR2 plan-5 CB3 0.020 +RR2 plan-5 CB4 0.020 +RR2 plan-5 CB5 0.020 +RR2 plan-5 CB6 0.020 +RR2 plan-5 CB7 0.020 +RR2 plan-5 CB8 0.020 +RR2 plan-5 CB9 0.020 +RR2 plan-5 H12 0.020 +RR2 plan-5 H13 0.020 +RR2 plan-5 NB1 0.020 +RR2 plan-5 NB2 0.020 +RR2 plan-6 CB0 0.020 +RR2 plan-6 CB4 0.020 +RR2 plan-6 CB7 0.020 +RR2 plan-6 CB8 0.020 +RR2 plan-6 CB9 0.020 +RR2 plan-6 CBA 0.020 +RR2 plan-6 CBB 0.020 +RR2 plan-6 H14 0.020 +RR2 plan-6 H15 0.020 +RR2 plan-6 H16 0.020 +RR2 plan-6 NB2 0.020 +RR2 plan-7 CC1 0.020 +RR2 plan-7 CC2 0.020 +RR2 plan-7 CC3 0.020 +RR2 plan-7 CC4 0.020 +RR2 plan-7 CC5 0.020 +RR2 plan-7 CC6 0.020 +RR2 plan-7 CC8 0.020 +RR2 plan-7 H17 0.020 +RR2 plan-7 H18 0.020 +RR2 plan-7 H19 0.020 +RR2 plan-7 NC1 0.020 +RR2 plan-8 CC0 0.020 +RR2 plan-8 CC3 0.020 +RR2 plan-8 CC4 0.020 +RR2 plan-8 CC5 0.020 +RR2 plan-8 CC6 0.020 +RR2 plan-8 CC7 0.020 +RR2 plan-8 CC8 0.020 +RR2 plan-8 CC9 0.020 +RR2 plan-8 H20 0.020 +RR2 plan-8 H21 0.020 +RR2 plan-8 NC1 0.020 +RR2 plan-8 NC2 0.020 +RR2 plan-9 CC0 0.020 +RR2 plan-9 CC4 0.020 +RR2 plan-9 CC7 0.020 +RR2 plan-9 CC8 0.020 +RR2 plan-9 CC9 0.020 +RR2 plan-9 CCA 0.020 +RR2 plan-9 CCB 0.020 +RR2 plan-9 H22 0.020 +RR2 plan-9 H23 0.020 +RR2 plan-9 H24 0.020 +RR2 plan-9 NC2 0.020 +RR2 plan-10 CD1 0.020 +RR2 plan-10 CD2 0.020 +RR2 plan-10 CD3 0.020 +RR2 plan-10 CD4 0.020 +RR2 plan-10 CD5 0.020 +RR2 plan-10 CD6 0.020 +RR2 plan-10 CD8 0.020 +RR2 plan-10 H25 0.020 +RR2 plan-10 H26 0.020 +RR2 plan-10 H27 0.020 +RR2 plan-10 ND1 0.020 +RR2 plan-11 CD0 0.020 +RR2 plan-11 CD3 0.020 +RR2 plan-11 CD4 0.020 +RR2 plan-11 CD5 0.020 +RR2 plan-11 CD6 0.020 +RR2 plan-11 CD7 0.020 +RR2 plan-11 CD8 0.020 +RR2 plan-11 CD9 0.020 +RR2 plan-11 H28 0.020 +RR2 plan-11 H29 0.020 +RR2 plan-11 ND1 0.020 +RR2 plan-11 ND2 0.020 +RR2 plan-12 CD0 0.020 +RR2 plan-12 CD4 0.020 +RR2 plan-12 CD7 0.020 +RR2 plan-12 CD8 0.020 +RR2 plan-12 CD9 0.020 +RR2 plan-12 CDA 0.020 +RR2 plan-12 CDB 0.020 +RR2 plan-12 H30 0.020 +RR2 plan-12 H31 0.020 +RR2 plan-12 H32 0.020 +RR2 plan-12 ND2 0.020 +RR2 plan-13 C10 0.020 +RR2 plan-13 C11 0.020 +RR2 plan-13 C12 0.020 +RR2 plan-13 C13 0.020 +RR2 plan-13 C31 0.020 +RR2 plan-13 C9A 0.020 +RR2 plan-13 C9B 0.020 +RR2 plan-13 H33 0.020 +RR2 plan-13 H34 0.020 +RR2 plan-13 H35 0.020 +RR2 plan-13 N14 0.020 +RR2 plan-13 N9 0.020 +RR2 plan-14 C10 0.020 +RR2 plan-14 C13 0.020 +RR2 plan-14 C8A 0.020 +RR2 plan-14 C8B 0.020 +RR2 plan-14 C8C 0.020 +RR2 plan-14 C8D 0.020 +RR2 plan-14 C9A 0.020 +RR2 plan-14 C9B 0.020 +RR2 plan-14 N14 0.020 +RR2 plan-14 N9 0.020 +RR2 plan-15 C1 0.020 +RR2 plan-15 C4A 0.020 +RR2 plan-15 C4B 0.020 +RR2 plan-15 C8 0.020 +RR2 plan-15 C8A 0.020 +RR2 plan-15 C8B 0.020 +RR2 plan-15 C8C 0.020 +RR2 plan-15 C8D 0.020 +RR2 plan-15 N14 0.020 +RR2 plan-15 N4 0.020 +RR2 plan-15 N5 0.020 +RR2 plan-15 N9 0.020 +RR2 plan-16 C1 0.020 +RR2 plan-16 C2 0.020 +RR2 plan-16 C3 0.020 +RR2 plan-16 C4A 0.020 +RR2 plan-16 C4B 0.020 +RR2 plan-16 C8C 0.020 +RR2 plan-16 C8D 0.020 +RR2 plan-16 H36 0.020 +RR2 plan-16 H37 0.020 +RR2 plan-16 H38 0.020 +RR2 plan-16 N4 0.020 +RR2 plan-17 C4A 0.020 +RR2 plan-17 C4B 0.020 +RR2 plan-17 C6 0.020 +RR2 plan-17 C7 0.020 +RR2 plan-17 C8 0.020 +RR2 plan-17 C8A 0.020 +RR2 plan-17 C8B 0.020 +RR2 plan-17 H39 0.020 +RR2 plan-17 H40 0.020 +RR2 plan-17 H41 0.020 +RR2 plan-17 N5 0.020 +RR2 plan-18 C11 0.020 +RR2 plan-18 C30 0.020 +RR2 plan-18 C31 0.020 +RR2 plan-18 C32 0.020 +RR2 plan-18 C33 0.020 +RR2 plan-18 C9C 0.020 +RR2 plan-18 C9D 0.020 +RR2 plan-18 H42 0.020 +RR2 plan-18 H43 0.020 +RR2 plan-18 H44 0.020 +RR2 plan-18 N 0.020 +RR2 plan-18 N29 0.020 +RR2 plan-19 C30 0.020 +RR2 plan-19 C33 0.020 +RR2 plan-19 C8E 0.020 +RR2 plan-19 C8F 0.020 +RR2 plan-19 C8G 0.020 +RR2 plan-19 C8H 0.020 +RR2 plan-19 C9C 0.020 +RR2 plan-19 C9D 0.020 +RR2 plan-19 N 0.020 +RR2 plan-19 N29 0.020 +RR2 plan-20 C21 0.020 +RR2 plan-20 C28 0.020 +RR2 plan-20 C4C 0.020 +RR2 plan-20 C4D 0.020 +RR2 plan-20 C8E 0.020 +RR2 plan-20 C8F 0.020 +RR2 plan-20 C8G 0.020 +RR2 plan-20 C8H 0.020 +RR2 plan-20 N 0.020 +RR2 plan-20 N24 0.020 +RR2 plan-20 N25 0.020 +RR2 plan-20 N29 0.020 +RR2 plan-21 C21 0.020 +RR2 plan-21 C22 0.020 +RR2 plan-21 C23 0.020 +RR2 plan-21 C4C 0.020 +RR2 plan-21 C4D 0.020 +RR2 plan-21 C8G 0.020 +RR2 plan-21 C8H 0.020 +RR2 plan-21 H45 0.020 +RR2 plan-21 H46 0.020 +RR2 plan-21 H47 0.020 +RR2 plan-21 N24 0.020 +RR2 plan-22 C26 0.020 +RR2 plan-22 C27 0.020 +RR2 plan-22 C28 0.020 +RR2 plan-22 C4C 0.020 +RR2 plan-22 C4D 0.020 +RR2 plan-22 C8E 0.020 +RR2 plan-22 C8F 0.020 +RR2 plan-22 H48 0.020 +RR2 plan-22 H49 0.020 +RR2 plan-22 H50 0.020 +RR2 plan-22 N25 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RR2 ring-1 CA1 YES +RR2 ring-1 CA2 YES +RR2 ring-1 CA3 YES +RR2 ring-1 NA1 YES +RR2 ring-1 CA4 YES +RR2 ring-1 CA5 YES +RR2 ring-2 CA8 YES +RR2 ring-2 NA2 YES +RR2 ring-2 CA9 YES +RR2 ring-2 CA0 YES +RR2 ring-2 CAA YES +RR2 ring-2 CAB YES +RR2 ring-3 CA4 YES +RR2 ring-3 CA5 YES +RR2 ring-3 CA6 YES +RR2 ring-3 CA7 YES +RR2 ring-3 CA8 YES +RR2 ring-3 CA9 YES +RR2 ring-4 CB1 YES +RR2 ring-4 CB2 YES +RR2 ring-4 CB3 YES +RR2 ring-4 NB1 YES +RR2 ring-4 CB4 YES +RR2 ring-4 CB5 YES +RR2 ring-5 CB4 YES +RR2 ring-5 CB5 YES +RR2 ring-5 CB6 YES +RR2 ring-5 CB7 YES +RR2 ring-5 CB8 YES +RR2 ring-5 CB9 YES +RR2 ring-6 CB8 YES +RR2 ring-6 NB2 YES +RR2 ring-6 CB9 YES +RR2 ring-6 CB0 YES +RR2 ring-6 CBA YES +RR2 ring-6 CBB YES +RR2 ring-7 CC1 YES +RR2 ring-7 CC2 YES +RR2 ring-7 CC3 YES +RR2 ring-7 NC1 YES +RR2 ring-7 CC4 YES +RR2 ring-7 CC5 YES +RR2 ring-8 CC4 YES +RR2 ring-8 CC5 YES +RR2 ring-8 CC6 YES +RR2 ring-8 CC7 YES +RR2 ring-8 CC8 YES +RR2 ring-8 CC9 YES +RR2 ring-9 CC8 YES +RR2 ring-9 NC2 YES +RR2 ring-9 CC9 YES +RR2 ring-9 CC0 YES +RR2 ring-9 CCA YES +RR2 ring-9 CCB YES +RR2 ring-10 CD1 YES +RR2 ring-10 CD2 YES +RR2 ring-10 CD3 YES +RR2 ring-10 ND1 YES +RR2 ring-10 CD4 YES +RR2 ring-10 CD5 YES +RR2 ring-11 CD4 YES +RR2 ring-11 CD5 YES +RR2 ring-11 CD6 YES +RR2 ring-11 CD7 YES +RR2 ring-11 CD8 YES +RR2 ring-11 CD9 YES +RR2 ring-12 CD8 YES +RR2 ring-12 ND2 YES +RR2 ring-12 CD9 YES +RR2 ring-12 CD0 YES +RR2 ring-12 CDA YES +RR2 ring-12 CDB YES +RR2 ring-13 C11 YES +RR2 ring-13 C10 YES +RR2 ring-13 C12 YES +RR2 ring-13 C13 YES +RR2 ring-13 C9B YES +RR2 ring-13 C9A YES +RR2 ring-14 C9B YES +RR2 ring-14 C9A YES +RR2 ring-14 N9 YES +RR2 ring-14 N14 YES +RR2 ring-14 C8C YES +RR2 ring-14 C8B YES +RR2 ring-15 C8C YES +RR2 ring-15 C8D YES +RR2 ring-15 C4A YES +RR2 ring-15 C8B YES +RR2 ring-15 C8A YES +RR2 ring-15 C4B YES +RR2 ring-16 C8D YES +RR2 ring-16 C4A YES +RR2 ring-16 N4 YES +RR2 ring-16 C3 YES +RR2 ring-16 C2 YES +RR2 ring-16 C1 YES +RR2 ring-17 C8A YES +RR2 ring-17 C4B YES +RR2 ring-17 C8 YES +RR2 ring-17 C7 YES +RR2 ring-17 C6 YES +RR2 ring-17 N5 YES +RR2 ring-18 C31 YES +RR2 ring-18 C30 YES +RR2 ring-18 C32 YES +RR2 ring-18 C33 YES +RR2 ring-18 C9D YES +RR2 ring-18 C9C YES +RR2 ring-19 C9D YES +RR2 ring-19 C9C YES +RR2 ring-19 N29 YES +RR2 ring-19 N YES +RR2 ring-19 C8G YES +RR2 ring-19 C8F YES +RR2 ring-20 C8G YES +RR2 ring-20 C8H YES +RR2 ring-20 C4C YES +RR2 ring-20 C8F YES +RR2 ring-20 C8E YES +RR2 ring-20 C4D YES +RR2 ring-21 C8H YES +RR2 ring-21 C4C YES +RR2 ring-21 N24 YES +RR2 ring-21 C23 YES +RR2 ring-21 C22 YES +RR2 ring-21 C21 YES +RR2 ring-22 C8E YES +RR2 ring-22 C4D YES +RR2 ring-22 C28 YES +RR2 ring-22 C27 YES +RR2 ring-22 C26 YES +RR2 ring-22 N25 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RR2 acedrg 290 "dictionary generator" +RR2 acedrg_database 12 "data source" +RR2 rdkit 2019.09.1 "Chemoinformatics tool" +RR2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RR2 servalcat 0.4.62 'optimization tool' diff --git a/r/RSW.cif b/r/RSW.cif new file mode 100644 index 0000000000..3f03c765fe --- /dev/null +++ b/r/RSW.cif @@ -0,0 +1,528 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RSW RSW . NON-POLYMER 48 33 . + +data_comp_RSW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RSW RU RU RU RU 2.00 -13.507 10.733 0.310 +RSW O O O O 0 -19.876 12.518 1.194 +RSW CL CL CL CL -1 -12.340 10.293 -1.741 +RSW C1 C1 C CR56 0 -15.871 10.871 -0.196 +RSW N2 N2 N NRD5 -1 -14.983 11.601 -0.942 +RSW O2 O2 O O 0 -19.344 8.237 2.647 +RSW C3 C3 C CR56 0 -15.573 12.856 -1.145 +RSW O3 O3 O O 0 -10.653 8.589 0.468 +RSW C4 C4 C CR16 0 -15.084 13.960 -1.840 +RSW O4 O4 O OC -1 -9.447 9.796 1.887 +RSW C5 C5 C CR16 0 -15.872 15.095 -1.893 +RSW C6 C6 C CR16 0 -17.119 15.147 -1.274 +RSW C7 C7 C CR16 0 -17.613 14.053 -0.580 +RSW C8 C8 C CR56 0 -16.836 12.887 -0.510 +RSW C9 C9 C CR56 0 -17.009 11.589 0.101 +RSW C10 C10 C CR56 0 -18.009 10.968 0.864 +RSW C11 C11 C CR5 0 -19.333 11.438 1.356 +RSW N12 N12 N NR15 0 -19.892 10.398 2.074 +RSW C13 C13 C CR5 0 -19.068 9.285 2.088 +RSW C14 C14 C CR56 0 -17.848 9.642 1.315 +RSW C15 C15 C CR66 0 -16.664 8.899 1.008 +RSW C16 C16 C CR16 0 -16.432 7.574 1.424 +RSW C17 C17 C CR6 0 -15.259 6.946 1.079 +RSW C18 C18 C CR16 0 -14.327 7.674 0.304 +RSW N19 N19 N NRD6 0 -14.513 8.912 -0.099 +RSW C20 C20 C CR66 0 -15.674 9.535 0.241 +RSW C21 C21 C CH3 0 -14.953 5.524 1.495 +RSW C22 C22 C CR6 0 -11.689 10.454 1.500 +RSW C23 C23 C CR16 0 -11.694 11.747 0.980 +RSW C24 C24 C CR16 0 -12.782 12.585 1.200 +RSW C25 C25 C CR16 0 -13.877 12.134 1.929 +RSW C26 C26 C CR16 0 -13.882 10.840 2.444 +RSW C27 C27 C CR16 0 -12.789 10.003 2.229 +RSW C28 C28 C C 0 -10.509 9.546 1.267 +RSW H4 H4 H H 0 -14.247 13.931 -2.258 +RSW H5 H5 H H 0 -15.558 15.850 -2.358 +RSW H6 H6 H H 0 -17.632 15.936 -1.329 +RSW H7 H7 H H 0 -18.449 14.095 -0.168 +RSW HN12 HN12 H H 0 -20.676 10.431 2.473 +RSW H16 H16 H H 0 -17.065 7.122 1.933 +RSW H18 H18 H H 0 -13.531 7.251 0.068 +RSW H121 H121 H H 0 -15.404 5.322 2.333 +RSW H221 H221 H H 0 -13.994 5.416 1.613 +RSW H321 H321 H H 0 -15.263 4.911 0.807 +RSW H23 H23 H H 0 -10.954 12.060 0.489 +RSW H24 H24 H H 0 -12.780 13.460 0.848 +RSW H25 H25 H H 0 -14.617 12.702 2.072 +RSW H26 H26 H H 0 -14.622 10.531 2.939 +RSW H27 H27 H H 0 -12.794 9.128 2.580 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RSW O O(C[5]C[5,6a]N[5]) +RSW CL Cl +RSW C1 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +RSW N2 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +RSW O2 O(C[5]C[5,6a]N[5]) +RSW C3 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RSW O3 O(CC[6a]O) +RSW C4 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +RSW O4 O(CC[6a]O) +RSW C5 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RSW C6 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RSW C7 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RSW C8 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +RSW C9 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +RSW C10 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +RSW C11 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +RSW N12 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +RSW C13 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +RSW C14 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +RSW C15 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +RSW C16 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,3|C<3>} +RSW C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(CH3){2|C<3>} +RSW C18 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(H){1|H<1>,2|C<3>} +RSW N19 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|C<4>,1|N<2>,3|C<3>} +RSW C20 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} +RSW C21 C(C[6a]C[6a]2)(H)3 +RSW C22 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,2|H<1>} +RSW C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RSW C24 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +RSW C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RSW C26 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +RSW C27 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RSW C28 C(C[6a]C[6a]2)(O)2 +RSW H4 H(C[6a]C[5a,6a]C[6a]) +RSW H5 H(C[6a]C[6a]2) +RSW H6 H(C[6a]C[6a]2) +RSW H7 H(C[6a]C[5a,6a]C[6a]) +RSW HN12 H(N[5]C[5]2) +RSW H16 H(C[6a]C[6a,6a]C[6a]) +RSW H18 H(C[6a]C[6a]N[6a]) +RSW H121 H(CC[6a]HH) +RSW H221 H(CC[6a]HH) +RSW H321 H(CC[6a]HH) +RSW H23 H(C[6a]C[6a]2) +RSW H24 H(C[6a]C[6a]2) +RSW H25 H(C[6a]C[6a]2) +RSW H26 H(C[6a]C[6a]2) +RSW H27 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RSW CL RU SING n 2.4 0.02 2.4 0.02 +RSW N2 RU SING n 2.1 0.03 2.1 0.03 +RSW RU C23 SING n 2.21 0.03 2.21 0.03 +RSW RU N19 SING n 2.1 0.03 2.1 0.03 +RSW RU C24 SING n 2.2 0.02 2.2 0.02 +RSW RU C22 SING n 2.21 0.02 2.21 0.02 +RSW RU C25 SING n 2.19 0.02 2.19 0.02 +RSW RU C27 SING n 2.19 0.02 2.19 0.02 +RSW RU C26 SING n 2.19 0.02 2.19 0.02 +RSW C5 C6 DOUBLE y 1.394 0.0120 1.394 0.0120 +RSW C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 +RSW C6 C7 SINGLE y 1.387 0.0100 1.387 0.0100 +RSW C3 C4 DOUBLE y 1.392 0.0100 1.392 0.0100 +RSW C7 C8 DOUBLE y 1.402 0.0100 1.402 0.0100 +RSW C3 C8 SINGLE y 1.416 0.0120 1.416 0.0120 +RSW N2 C3 SINGLE y 1.409 0.0187 1.409 0.0187 +RSW C8 C9 SINGLE y 1.443 0.0100 1.443 0.0100 +RSW O4 C28 SINGLE n 1.255 0.0175 1.255 0.0175 +RSW O C11 DOUBLE n 1.220 0.0100 1.220 0.0100 +RSW C1 N2 SINGLE y 1.371 0.0100 1.371 0.0100 +RSW C1 C9 DOUBLE y 1.376 0.0100 1.376 0.0100 +RSW C9 C10 SINGLE y 1.398 0.0100 1.398 0.0100 +RSW C10 C11 SINGLE n 1.483 0.0172 1.483 0.0172 +RSW C11 N12 SINGLE n 1.382 0.0147 1.382 0.0147 +RSW C1 C20 SINGLE y 1.426 0.0134 1.426 0.0134 +RSW C10 C14 DOUBLE y 1.401 0.0200 1.401 0.0200 +RSW C23 C24 SINGLE y 1.385 0.0100 1.385 0.0100 +RSW C22 C23 DOUBLE y 1.386 0.0115 1.386 0.0115 +RSW N12 C13 SINGLE n 1.386 0.0106 1.386 0.0106 +RSW C22 C28 SINGLE n 1.507 0.0165 1.507 0.0165 +RSW O3 C28 DOUBLE n 1.255 0.0175 1.255 0.0175 +RSW N19 C20 DOUBLE y 1.360 0.0100 1.360 0.0100 +RSW C15 C20 SINGLE y 1.406 0.0111 1.406 0.0111 +RSW C13 C14 SINGLE n 1.486 0.0129 1.486 0.0129 +RSW C14 C15 SINGLE y 1.426 0.0181 1.426 0.0181 +RSW C18 N19 SINGLE y 1.314 0.0100 1.314 0.0100 +RSW C24 C25 DOUBLE y 1.376 0.0130 1.376 0.0130 +RSW O2 C13 DOUBLE n 1.219 0.0100 1.219 0.0100 +RSW C22 C27 SINGLE y 1.386 0.0115 1.386 0.0115 +RSW C15 C16 DOUBLE y 1.408 0.0100 1.408 0.0100 +RSW C17 C18 DOUBLE y 1.414 0.0146 1.414 0.0146 +RSW C16 C17 SINGLE y 1.375 0.0112 1.375 0.0112 +RSW C17 C21 SINGLE n 1.508 0.0175 1.508 0.0175 +RSW C25 C26 SINGLE y 1.376 0.0151 1.376 0.0151 +RSW C26 C27 DOUBLE y 1.385 0.0100 1.385 0.0100 +RSW C4 H4 SINGLE n 1.085 0.0150 0.936 0.0100 +RSW C5 H5 SINGLE n 1.085 0.0150 0.940 0.0171 +RSW C6 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +RSW C7 H7 SINGLE n 1.085 0.0150 0.935 0.0100 +RSW N12 HN12 SINGLE n 1.013 0.0120 0.881 0.0200 +RSW C16 H16 SINGLE n 1.085 0.0150 0.930 0.0100 +RSW C18 H18 SINGLE n 1.085 0.0150 0.932 0.0100 +RSW C21 H121 SINGLE n 1.092 0.0100 0.972 0.0144 +RSW C21 H221 SINGLE n 1.092 0.0100 0.972 0.0144 +RSW C21 H321 SINGLE n 1.092 0.0100 0.972 0.0144 +RSW C23 H23 SINGLE n 1.085 0.0150 0.942 0.0169 +RSW C24 H24 SINGLE n 1.085 0.0150 0.943 0.0175 +RSW C25 H25 SINGLE n 1.085 0.0150 0.944 0.0170 +RSW C26 H26 SINGLE n 1.085 0.0150 0.943 0.0175 +RSW C27 H27 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RSW N2 C1 C9 108.793 2.03 +RSW N2 C1 C20 129.570 3.00 +RSW C9 C1 C20 121.638 1.50 +RSW C3 N2 C1 105.929 1.50 +RSW C4 C3 C8 120.738 1.50 +RSW C4 C3 N2 129.280 1.53 +RSW C8 C3 N2 109.982 3.00 +RSW C5 C4 C3 117.887 1.50 +RSW C5 C4 H4 121.224 1.50 +RSW C3 C4 H4 120.889 1.50 +RSW C6 C5 C4 121.589 1.50 +RSW C6 C5 H5 119.265 1.50 +RSW C4 C5 H5 119.147 1.50 +RSW C5 C6 C7 120.913 1.50 +RSW C5 C6 H6 119.430 1.50 +RSW C7 C6 H6 119.656 1.50 +RSW C6 C7 C8 119.038 1.50 +RSW C6 C7 H7 120.520 1.50 +RSW C8 C7 H7 120.443 1.50 +RSW C7 C8 C3 119.836 1.50 +RSW C7 C8 C9 132.543 1.94 +RSW C3 C8 C9 107.621 3.00 +RSW C8 C9 C1 107.675 3.00 +RSW C8 C9 C10 132.204 3.00 +RSW C1 C9 C10 120.121 3.00 +RSW C9 C10 C11 131.668 1.50 +RSW C9 C10 C14 120.445 1.92 +RSW C11 C10 C14 107.887 2.09 +RSW O C11 C10 128.332 1.50 +RSW O C11 N12 125.320 2.97 +RSW C10 C11 N12 106.348 1.50 +RSW C11 N12 C13 111.136 1.50 +RSW C11 N12 HN12 124.685 1.50 +RSW C13 N12 HN12 124.179 3.00 +RSW N12 C13 C14 106.743 1.50 +RSW N12 C13 O2 124.604 1.50 +RSW C14 C13 O2 128.654 1.50 +RSW C10 C14 C13 107.887 2.09 +RSW C10 C14 C15 120.697 3.00 +RSW C13 C14 C15 131.416 1.50 +RSW C20 C15 C14 117.689 1.50 +RSW C20 C15 C16 119.049 2.14 +RSW C14 C15 C16 123.261 1.50 +RSW C15 C16 C17 120.593 2.23 +RSW C15 C16 H16 119.929 1.50 +RSW C17 C16 H16 119.478 1.50 +RSW C18 C17 C16 118.341 1.80 +RSW C18 C17 C21 119.749 1.50 +RSW C16 C17 C21 121.910 1.50 +RSW N19 C18 C17 123.673 1.56 +RSW N19 C18 H18 118.288 1.50 +RSW C17 C18 H18 118.039 1.50 +RSW C20 N19 C18 117.243 1.50 +RSW C1 C20 N19 119.489 1.59 +RSW C1 C20 C15 119.410 1.96 +RSW N19 C20 C15 121.101 1.50 +RSW C17 C21 H121 109.470 1.50 +RSW C17 C21 H221 109.470 1.50 +RSW C17 C21 H321 109.470 1.50 +RSW H121 C21 H221 109.334 1.91 +RSW H121 C21 H321 109.334 1.91 +RSW H221 C21 H321 109.334 1.91 +RSW C23 C22 C28 120.323 1.50 +RSW C23 C22 C27 119.353 1.50 +RSW C28 C22 C27 120.323 1.50 +RSW C24 C23 C22 120.122 1.50 +RSW C24 C23 H23 119.869 1.50 +RSW C22 C23 H23 120.009 1.50 +RSW C23 C24 C25 120.237 1.50 +RSW C23 C24 H24 119.827 1.50 +RSW C25 C24 H24 119.937 1.50 +RSW C24 C25 C26 119.929 1.50 +RSW C24 C25 H25 120.036 1.50 +RSW C26 C25 H25 120.036 1.50 +RSW C25 C26 C27 120.237 1.50 +RSW C25 C26 H26 119.937 1.50 +RSW C27 C26 H26 119.827 1.50 +RSW C22 C27 C26 120.122 1.50 +RSW C22 C27 H27 120.009 1.50 +RSW C26 C27 H27 119.869 1.50 +RSW O4 C28 C22 117.818 1.93 +RSW O4 C28 O3 124.364 2.43 +RSW C22 C28 O3 117.818 1.93 +RSW CL RU N19 85.586 1.986 +RSW CL RU C22 98.404 9.644 +RSW CL RU C27 127.043 16.251 +RSW CL RU N2 85.602 1.895 +RSW CL RU C23 91.991 4.638 +RSW CL RU C24 111.53 13.894 +RSW CL RU C25 145.667 16.203 +RSW CL RU C26 156.503 9.752 +RSW N19 RU C22 115.571 13.8 +RSW N19 RU C27 95.609 5.35 +RSW N19 RU N2 78.698 3.864 +RSW N19 RU C23 149.24 16.011 +RSW N19 RU C24 158.113 11.046 +RSW N19 RU C25 127.515 16.017 +RSW N19 RU C26 100.227 8.945 +RSW C22 RU C27 37.308 0.58 +RSW C22 RU N2 159.207 9.341 +RSW C22 RU C23 37.347 0.577 +RSW C22 RU C24 67.287 0.745 +RSW C22 RU C25 79.919 0.867 +RSW C22 RU C26 67.769 0.692 +RSW C27 RU N2 146.205 16.519 +RSW C27 RU C23 67.379 0.717 +RSW C27 RU C24 79.694 0.869 +RSW C27 RU C25 67.68 0.7 +RSW C27 RU C26 37.681 0.495 +RSW N2 RU C23 130.899 16.184 +RSW N2 RU C24 102.401 9.862 +RSW N2 RU C25 94.699 4.163 +RSW N2 RU C26 112.493 13.256 +RSW C23 RU C24 37.265 0.55 +RSW C23 RU C25 67.626 0.686 +RSW C23 RU C26 80.136 0.797 +RSW C24 RU C25 37.583 0.552 +RSW C24 RU C26 67.782 0.69 +RSW C25 RU C26 37.607 0.492 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RSW const_93 C5 C6 C7 C8 0.000 0.0 1 +RSW const_96 H6 C6 C7 H7 0.000 0.0 1 +RSW const_97 C6 C7 C8 C3 0.000 0.0 1 +RSW const_100 H7 C7 C8 C9 0.000 0.0 1 +RSW const_57 C3 C8 C9 C1 0.000 0.0 1 +RSW const_60 C7 C8 C9 C10 0.000 0.0 1 +RSW const_21 C14 C10 C9 C1 0.000 0.0 1 +RSW const_24 C11 C10 C9 C8 0.000 0.0 1 +RSW sp2_sp2_1 C14 C10 C11 N12 0.000 5.0 1 +RSW sp2_sp2_4 C9 C10 C11 O 0.000 5.0 1 +RSW const_25 C9 C10 C14 C15 0.000 0.0 1 +RSW const_28 C11 C10 C14 C13 0.000 0.0 1 +RSW sp2_sp2_5 C10 C11 N12 C13 0.000 5.0 1 +RSW sp2_sp2_8 O C11 N12 HN12 0.000 5.0 1 +RSW sp2_sp2_9 C14 C13 N12 C11 0.000 5.0 1 +RSW sp2_sp2_12 O2 C13 N12 HN12 0.000 5.0 1 +RSW sp2_sp2_13 N12 C13 C14 C10 0.000 5.0 1 +RSW sp2_sp2_16 O2 C13 C14 C15 0.000 5.0 1 +RSW const_29 C10 C14 C15 C20 0.000 0.0 1 +RSW const_32 C13 C14 C15 C16 0.000 0.0 1 +RSW const_113 C20 C15 C16 C17 0.000 0.0 1 +RSW const_116 C14 C15 C16 H16 0.000 0.0 1 +RSW const_33 C14 C15 C20 C1 0.000 0.0 1 +RSW const_36 C16 C15 C20 N19 0.000 0.0 1 +RSW const_45 C15 C16 C17 C18 0.000 0.0 1 +RSW const_48 H16 C16 C17 C21 0.000 0.0 1 +RSW const_41 C16 C17 C18 N19 0.000 0.0 1 +RSW const_44 C21 C17 C18 H18 0.000 0.0 1 +RSW sp2_sp3_1 C18 C17 C21 H121 150.000 20.0 6 +RSW const_39 C17 C18 N19 C20 0.000 0.0 1 +RSW const_37 C15 C20 N19 C18 0.000 0.0 1 +RSW const_61 C27 C22 C23 C24 0.000 0.0 1 +RSW const_64 C28 C22 C23 H23 0.000 0.0 1 +RSW const_109 C23 C22 C27 C26 0.000 0.0 1 +RSW const_112 C28 C22 C27 H27 0.000 0.0 1 +RSW sp2_sp2_105 C23 C22 C28 O4 180.000 5.0 2 +RSW sp2_sp2_108 C27 C22 C28 O3 180.000 5.0 2 +RSW const_65 C22 C23 C24 C25 0.000 0.0 1 +RSW const_68 H23 C23 C24 H24 0.000 0.0 1 +RSW const_69 C23 C24 C25 C26 0.000 0.0 1 +RSW const_72 H24 C24 C25 H25 0.000 0.0 1 +RSW const_73 C24 C25 C26 C27 0.000 0.0 1 +RSW const_76 H25 C25 C26 H26 0.000 0.0 1 +RSW const_17 N2 C1 C9 C8 0.000 0.0 1 +RSW const_20 C20 C1 C9 C10 0.000 0.0 1 +RSW const_101 C9 C1 C20 C15 0.000 0.0 1 +RSW const_104 N2 C1 C20 N19 0.000 0.0 1 +RSW const_49 C9 C1 N2 C3 0.000 0.0 1 +RSW const_77 C25 C26 C27 C22 0.000 0.0 1 +RSW const_80 H26 C26 C27 H27 0.000 0.0 1 +RSW const_51 C8 C3 N2 C1 0.000 0.0 1 +RSW const_53 C4 C3 C8 C7 0.000 0.0 1 +RSW const_56 N2 C3 C8 C9 0.000 0.0 1 +RSW const_81 C8 C3 C4 C5 0.000 0.0 1 +RSW const_84 N2 C3 C4 H4 0.000 0.0 1 +RSW const_85 C3 C4 C5 C6 0.000 0.0 1 +RSW const_88 H4 C4 C5 H5 0.000 0.0 1 +RSW const_89 C4 C5 C6 C7 0.000 0.0 1 +RSW const_92 H5 C5 C6 H6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RSW plan-1 C3 0.020 +RSW plan-1 C4 0.020 +RSW plan-1 C5 0.020 +RSW plan-1 C6 0.020 +RSW plan-1 C7 0.020 +RSW plan-1 C8 0.020 +RSW plan-1 C9 0.020 +RSW plan-1 H4 0.020 +RSW plan-1 H5 0.020 +RSW plan-1 H6 0.020 +RSW plan-1 H7 0.020 +RSW plan-1 N2 0.020 +RSW plan-2 C1 0.020 +RSW plan-2 C10 0.020 +RSW plan-2 C20 0.020 +RSW plan-2 C3 0.020 +RSW plan-2 C4 0.020 +RSW plan-2 C7 0.020 +RSW plan-2 C8 0.020 +RSW plan-2 C9 0.020 +RSW plan-2 N2 0.020 +RSW plan-3 C1 0.020 +RSW plan-3 C10 0.020 +RSW plan-3 C11 0.020 +RSW plan-3 C13 0.020 +RSW plan-3 C14 0.020 +RSW plan-3 C15 0.020 +RSW plan-3 C16 0.020 +RSW plan-3 C20 0.020 +RSW plan-3 C8 0.020 +RSW plan-3 C9 0.020 +RSW plan-3 N19 0.020 +RSW plan-3 N2 0.020 +RSW plan-4 C1 0.020 +RSW plan-4 C14 0.020 +RSW plan-4 C15 0.020 +RSW plan-4 C16 0.020 +RSW plan-4 C17 0.020 +RSW plan-4 C18 0.020 +RSW plan-4 C20 0.020 +RSW plan-4 C21 0.020 +RSW plan-4 H16 0.020 +RSW plan-4 H18 0.020 +RSW plan-4 N19 0.020 +RSW plan-5 C22 0.020 +RSW plan-5 C23 0.020 +RSW plan-5 C24 0.020 +RSW plan-5 C25 0.020 +RSW plan-5 C26 0.020 +RSW plan-5 C27 0.020 +RSW plan-5 C28 0.020 +RSW plan-5 H23 0.020 +RSW plan-5 H24 0.020 +RSW plan-5 H25 0.020 +RSW plan-5 H26 0.020 +RSW plan-5 H27 0.020 +RSW plan-6 C10 0.020 +RSW plan-6 C11 0.020 +RSW plan-6 N12 0.020 +RSW plan-6 O 0.020 +RSW plan-7 C11 0.020 +RSW plan-7 C13 0.020 +RSW plan-7 HN12 0.020 +RSW plan-7 N12 0.020 +RSW plan-8 C13 0.020 +RSW plan-8 C14 0.020 +RSW plan-8 N12 0.020 +RSW plan-8 O2 0.020 +RSW plan-9 C22 0.020 +RSW plan-9 C28 0.020 +RSW plan-9 O3 0.020 +RSW plan-9 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RSW ring-1 C3 YES +RSW ring-1 C4 YES +RSW ring-1 C5 YES +RSW ring-1 C6 YES +RSW ring-1 C7 YES +RSW ring-1 C8 YES +RSW ring-2 C1 YES +RSW ring-2 N2 YES +RSW ring-2 C3 YES +RSW ring-2 C8 YES +RSW ring-2 C9 YES +RSW ring-3 C1 YES +RSW ring-3 C9 YES +RSW ring-3 C10 YES +RSW ring-3 C14 YES +RSW ring-3 C15 YES +RSW ring-3 C20 YES +RSW ring-4 C10 NO +RSW ring-4 C11 NO +RSW ring-4 N12 NO +RSW ring-4 C13 NO +RSW ring-4 C14 NO +RSW ring-5 C15 YES +RSW ring-5 C16 YES +RSW ring-5 C17 YES +RSW ring-5 C18 YES +RSW ring-5 N19 YES +RSW ring-5 C20 YES +RSW ring-6 C22 YES +RSW ring-6 C23 YES +RSW ring-6 C24 YES +RSW ring-6 C25 YES +RSW ring-6 C26 YES +RSW ring-6 C27 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RSW acedrg 290 "dictionary generator" +RSW acedrg_database 12 "data source" +RSW rdkit 2019.09.1 "Chemoinformatics tool" +RSW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RSW servalcat 0.4.62 'optimization tool' diff --git a/r/RTB.cif b/r/RTB.cif index e2d6abd033..f95b4f7c32 100644 --- a/r/RTB.cif +++ b/r/RTB.cif @@ -7,70 +7,72 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RTB RTB '. ' NON-POLYMER 52 33 . +RTB RTB "(2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIUM (II)" NON-POLYMER 51 32 . data_comp_RTB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTB H331 H H 0.000 23.141 13.169 21.270 -RTB C33 C CR16 0.000 22.246 13.017 20.680 -RTB C10 C CR66 0.000 22.001 11.717 20.082 -RTB C9 C CR16 0.000 22.837 10.625 20.202 -RTB H91 H H 0.000 23.746 10.693 20.787 -RTB C8 C CR16 0.000 22.497 9.426 19.558 -RTB H81 H H 0.000 23.131 8.552 19.639 -RTB C7 C CR16 0.000 21.343 9.391 18.825 -RTB H71 H H 0.000 21.069 8.473 18.321 -RTB C32 C CR16 0.000 21.365 14.058 20.513 -RTB H321 H H 0.000 21.584 15.009 20.982 -RTB C20 C CR66 0.000 20.140 13.925 19.722 -RTB C19 C CR16 0.000 19.213 14.935 19.532 -RTB H191 H H 0.000 19.363 15.906 19.988 -RTB C18 C CR16 0.000 18.105 14.698 18.764 -RTB H181 H H 0.000 17.380 15.484 18.593 -RTB C17 C CR16 0.000 17.916 13.421 18.198 -RTB H171 H H 0.000 17.026 13.236 17.609 -RTB C21 C CR66 0.000 19.920 12.673 19.152 -RTB C11 C CR66 0.000 20.856 11.606 19.323 -RTB N2 N NR6 0.000 20.533 10.470 18.711 -RTB N4 N NR6 0.000 18.797 12.431 18.364 -RTB RU RU RU 2.000 18.850 10.529 17.686 -RTB N5 N NR6 0.000 19.984 10.821 16.046 -RTB C23 C CR16 0.000 20.470 11.986 15.561 -RTB H231 H H 0.000 20.257 12.901 16.100 -RTB C24 C CR16 0.000 21.239 12.059 14.388 -RTB H241 H H 0.000 21.607 13.011 14.025 -RTB C25 C CR16 0.000 21.514 10.895 13.711 -RTB H251 H H 0.000 22.111 10.926 12.808 -RTB C26 C CR16 0.000 21.036 9.692 14.172 -RTB H261 H H 0.000 21.252 8.781 13.628 -RTB C22 C CR6 0.000 20.265 9.641 15.351 -RTB C12 C CR6 0.000 19.707 8.429 15.921 -RTB N6 N NR6 0.000 17.779 9.606 19.099 -RTB C28 C CR16 0.000 17.140 10.159 20.188 -RTB H281 H H 0.000 17.193 11.231 20.333 -RTB C29 C CR16 0.000 16.446 9.413 21.086 -RTB H291 H H 0.000 15.969 9.880 21.939 -RTB C30 C CR16 0.000 16.359 8.045 20.892 -RTB H301 H H 0.000 15.795 7.436 21.588 -RTB C31 C CR16 0.000 16.989 7.453 19.814 -RTB H311 H H 0.000 16.940 6.381 19.671 -RTB C27 C CR6 0.000 17.680 8.243 18.924 -RTB C16 C CR6 0.000 18.402 7.727 17.736 -RTB N3 N NR6 0.000 18.999 8.678 17.041 -RTB C15 C CR16 0.000 18.465 6.389 17.335 -RTB H151 H H 0.000 17.973 5.602 17.894 -RTB C14 C CR16 0.000 19.205 6.117 16.160 -RTB H141 H H 0.000 19.288 5.097 15.806 -RTB C13 C CR16 0.000 19.826 7.137 15.454 -RTB H131 H H 0.000 20.392 6.923 14.556 +RTB RU RU RU RU 0.00 18.937 10.465 17.572 +RTB N2 N2 N NRD6 0 20.636 10.335 18.703 +RTB N3 N3 N NRD6 0 19.081 8.840 17.075 +RTB N4 N4 N NRD6 0 18.838 12.372 18.192 +RTB N5 N5 N NRD6 0 20.083 10.930 15.874 +RTB N6 N6 N NRD6 0 17.801 9.722 19.183 +RTB C7 C7 C CR16 0 21.513 9.376 18.967 +RTB C8 C8 C CR16 0 22.578 9.518 19.866 +RTB C9 C9 C CR16 0 22.733 10.701 20.509 +RTB C10 C10 C CR66 0 21.835 11.751 20.269 +RTB C11 C11 C CR66 0 20.788 11.525 19.348 +RTB C12 C12 C CR6 0 19.686 8.553 15.918 +RTB C13 C13 C CR16 0 19.722 7.243 15.429 +RTB C14 C14 C CR16 0 19.119 6.244 16.166 +RTB C15 C15 C CR16 0 18.495 6.550 17.358 +RTB C16 C16 C CR6 0 18.496 7.878 17.794 +RTB C17 C17 C CR16 0 17.990 13.363 17.963 +RTB C18 C18 C CR16 0 18.071 14.618 18.580 +RTB C19 C19 C CR16 0 19.073 14.843 19.466 +RTB C20 C20 C CR66 0 20.001 13.829 19.746 +RTB C21 C21 C CR66 0 19.846 12.593 19.079 +RTB C22 C22 C CR6 0 20.285 9.746 15.240 +RTB C23 C23 C CR16 0 20.594 12.035 15.316 +RTB C24 C24 C CR16 0 21.306 12.037 14.141 +RTB C25 C25 C CR16 0 21.510 10.842 13.498 +RTB C26 C26 C CR16 0 21.000 9.682 14.043 +RTB C27 C27 C CR6 0 17.861 8.372 19.056 +RTB C28 C28 C CR16 0 17.244 10.223 20.294 +RTB C29 C29 C CR16 0 16.741 9.448 21.311 +RTB C30 C30 C CR16 0 16.807 8.083 21.187 +RTB C31 C31 C CR16 0 17.373 7.530 20.057 +RTB C32 C32 C CR16 0 21.077 14.006 20.669 +RTB C33 C33 C CR16 0 21.948 13.020 20.917 +RTB H71 H71 H H 0 21.412 8.552 18.524 +RTB H81 H81 H H 0 23.174 8.805 20.018 +RTB H91 H91 H H 0 23.441 10.819 21.117 +RTB H131 H131 H H 0 20.148 7.040 14.615 +RTB H141 H141 H H 0 19.133 5.352 15.854 +RTB H151 H151 H H 0 18.082 5.872 17.865 +RTB H171 H171 H H 0 17.291 13.212 17.349 +RTB H181 H181 H H 0 17.442 15.290 18.383 +RTB H191 H191 H H 0 19.148 15.678 19.893 +RTB H231 H231 H H 0 20.453 12.858 15.758 +RTB H241 H241 H H 0 21.646 12.841 13.785 +RTB H251 H251 H H 0 21.995 10.813 12.690 +RTB H261 H261 H H 0 21.136 8.859 13.607 +RTB H281 H281 H H 0 17.199 11.162 20.379 +RTB H291 H291 H H 0 16.359 9.846 22.076 +RTB H301 H301 H H 0 16.470 7.527 21.869 +RTB H311 H311 H H 0 17.421 6.594 19.966 +RTB H321 H321 H H 0 21.173 14.833 21.109 +RTB H331 H331 H H 0 22.649 13.162 21.530 loop_ _chem_comp_tree.comp_id @@ -78,137 +80,194 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RTB H331 n/a C33 START -RTB C33 H331 C32 . -RTB C10 C33 C9 . -RTB C9 C10 C8 . -RTB H91 C9 . . -RTB C8 C9 C7 . -RTB H81 C8 . . -RTB C7 C8 H71 . -RTB H71 C7 . . -RTB C32 C33 C20 . -RTB H321 C32 . . -RTB C20 C32 C21 . -RTB C19 C20 C18 . -RTB H191 C19 . . -RTB C18 C19 C17 . -RTB H181 C18 . . -RTB C17 C18 H171 . -RTB H171 C17 . . -RTB C21 C20 N4 . -RTB C11 C21 N2 . -RTB N2 C11 . . -RTB N4 C21 RU . -RTB RU N4 N6 . -RTB N5 RU C23 . -RTB C23 N5 C24 . -RTB H231 C23 . . -RTB C24 C23 C25 . -RTB H241 C24 . . -RTB C25 C24 C26 . -RTB H251 C25 . . -RTB C26 C25 C22 . -RTB H261 C26 . . -RTB C22 C26 C12 . -RTB C12 C22 . . -RTB N6 RU C28 . -RTB C28 N6 C29 . -RTB H281 C28 . . -RTB C29 C28 C30 . -RTB H291 C29 . . -RTB C30 C29 C31 . -RTB H301 C30 . . -RTB C31 C30 C27 . -RTB H311 C31 . . -RTB C27 C31 C16 . -RTB C16 C27 C15 . -RTB N3 C16 . . -RTB C15 C16 C14 . -RTB H151 C15 . . -RTB C14 C15 C13 . -RTB H141 C14 . . -RTB C13 C14 H131 . -RTB H131 C13 . END -RTB RU N2 . ADD -RTB RU N3 . ADD -RTB N2 C7 . ADD -RTB N3 C12 . ADD -RTB N4 C17 . ADD -RTB N5 C22 . ADD -RTB N6 C27 . ADD -RTB C10 C11 . ADD -RTB C12 C13 . ADD +RTB H331 n/a C33 START +RTB C33 H331 C32 . +RTB C10 C33 C9 . +RTB C9 C10 C8 . +RTB H91 C9 . . +RTB C8 C9 C7 . +RTB H81 C8 . . +RTB C7 C8 H71 . +RTB H71 C7 . . +RTB C32 C33 C20 . +RTB H321 C32 . . +RTB C20 C32 C21 . +RTB C19 C20 C18 . +RTB H191 C19 . . +RTB C18 C19 C17 . +RTB H181 C18 . . +RTB C17 C18 H171 . +RTB H171 C17 . . +RTB C21 C20 N4 . +RTB C11 C21 N2 . +RTB N2 C11 . . +RTB N4 C21 RU . +RTB RU N4 N6 . +RTB N5 RU C23 . +RTB C23 N5 C24 . +RTB H231 C23 . . +RTB C24 C23 C25 . +RTB H241 C24 . . +RTB C25 C24 C26 . +RTB H251 C25 . . +RTB C26 C25 C22 . +RTB H261 C26 . . +RTB C22 C26 C12 . +RTB C12 C22 . . +RTB N6 RU C28 . +RTB C28 N6 C29 . +RTB H281 C28 . . +RTB C29 C28 C30 . +RTB H291 C29 . . +RTB C30 C29 C31 . +RTB H301 C30 . . +RTB C31 C30 C27 . +RTB H311 C31 . . +RTB C27 C31 C16 . +RTB C16 C27 C15 . +RTB N3 C16 . . +RTB C15 C16 C14 . +RTB H151 C15 . . +RTB C14 C15 C13 . +RTB H141 C14 . . +RTB C13 C14 H131 . +RTB H131 C13 . END +RTB RU N2 . ADD +RTB RU N3 . ADD +RTB N2 C7 . ADD +RTB N3 C12 . ADD +RTB N4 C17 . ADD +RTB N5 C22 . ADD +RTB N6 C27 . ADD +RTB C10 C11 . ADD +RTB C12 C13 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RTB N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RTB N3 N[6a](C[6a]C[6a]2)2{2|H<1>,2|N<2>,3|C<3>} +RTB N4 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RTB N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RTB N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RTB C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RTB C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RTB C9 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RTB C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RTB C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RTB C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +RTB C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RTB C14 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|C<3>} +RTB C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RTB C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +RTB C17 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RTB C18 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RTB C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RTB C20 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +RTB C21 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RTB C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RTB C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RTB C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RTB C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RTB C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RTB C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RTB C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RTB C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RTB C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RTB C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RTB C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RTB C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RTB H71 H(C[6a]C[6a]N[6a]) +RTB H81 H(C[6a]C[6a]2) +RTB H91 H(C[6a]C[6a,6a]C[6a]) +RTB H131 H(C[6a]C[6a]2) +RTB H141 H(C[6a]C[6a]2) +RTB H151 H(C[6a]C[6a]2) +RTB H171 H(C[6a]C[6a]N[6a]) +RTB H181 H(C[6a]C[6a]2) +RTB H191 H(C[6a]C[6a,6a]C[6a]) +RTB H231 H(C[6a]C[6a]N[6a]) +RTB H241 H(C[6a]C[6a]2) +RTB H251 H(C[6a]C[6a]2) +RTB H261 H(C[6a]C[6a]2) +RTB H281 H(C[6a]C[6a]N[6a]) +RTB H291 H(C[6a]C[6a]2) +RTB H301 H(C[6a]C[6a]2) +RTB H311 H(C[6a]C[6a]2) +RTB H321 H(C[6a]C[6a,6a]C[6a]) +RTB H331 H(C[6a]C[6a,6a]C[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTB RU N2 single 1.971 0.020 1.971 0.020 -RTB RU N3 single 1.966 0.020 1.966 0.020 -RTB RU N4 single 2.020 0.020 2.020 0.020 -RTB N5 RU single 2.015 0.020 2.015 0.020 -RTB N6 RU single 1.999 0.020 1.999 0.020 -RTB N2 C7 single 1.337 0.020 1.337 0.020 -RTB N2 C11 double 1.337 0.020 1.337 0.020 -RTB N3 C12 single 1.410 0.020 1.410 0.020 -RTB N3 C16 double 1.337 0.020 1.337 0.020 -RTB N4 C17 single 1.337 0.020 1.337 0.020 -RTB N4 C21 double 1.337 0.020 1.337 0.020 -RTB N5 C22 double 1.337 0.020 1.337 0.020 -RTB C23 N5 single 1.337 0.020 1.337 0.020 -RTB N6 C27 single 1.410 0.020 1.410 0.020 -RTB C28 N6 double 1.337 0.020 1.337 0.020 -RTB C7 C8 double 1.390 0.020 1.390 0.020 -RTB H71 C7 single 1.082 0.013 0.975 0.010 -RTB C8 C9 single 1.390 0.020 1.390 0.020 -RTB H81 C8 single 1.082 0.013 0.975 0.010 -RTB C9 C10 double 1.390 0.020 1.390 0.020 -RTB H91 C9 single 1.082 0.013 0.975 0.010 -RTB C10 C11 single 1.490 0.020 1.490 0.020 -RTB C10 C33 single 1.390 0.020 1.390 0.020 -RTB C11 C21 single 1.490 0.020 1.490 0.020 -RTB C12 C13 double 1.390 0.020 1.390 0.020 -RTB C12 C22 single 1.487 0.020 1.487 0.020 -RTB C13 C14 single 1.390 0.020 1.390 0.020 -RTB H131 C13 single 1.082 0.013 0.975 0.010 -RTB C14 C15 double 1.390 0.020 1.390 0.020 -RTB H141 C14 single 1.082 0.013 0.975 0.010 -RTB C15 C16 single 1.390 0.020 1.390 0.020 -RTB H151 C15 single 1.082 0.013 0.975 0.010 -RTB C16 C27 single 1.487 0.020 1.487 0.020 -RTB C17 C18 double 1.390 0.020 1.390 0.020 -RTB H171 C17 single 1.082 0.013 0.975 0.010 -RTB C18 C19 single 1.390 0.020 1.390 0.020 -RTB H181 C18 single 1.082 0.013 0.975 0.010 -RTB C19 C20 double 1.390 0.020 1.390 0.020 -RTB H191 C19 single 1.082 0.013 0.975 0.010 -RTB C21 C20 single 1.490 0.020 1.490 0.020 -RTB C20 C32 single 1.390 0.020 1.390 0.020 -RTB C22 C26 single 1.390 0.020 1.390 0.020 -RTB C24 C23 double 1.390 0.020 1.390 0.020 -RTB H231 C23 single 1.082 0.013 0.975 0.010 -RTB C25 C24 single 1.390 0.020 1.390 0.020 -RTB H241 C24 single 1.082 0.013 0.975 0.010 -RTB C26 C25 double 1.390 0.020 1.390 0.020 -RTB H251 C25 single 1.082 0.013 0.975 0.010 -RTB H261 C26 single 1.082 0.013 0.975 0.010 -RTB C27 C31 double 1.390 0.020 1.390 0.020 -RTB C29 C28 single 1.390 0.020 1.390 0.020 -RTB H281 C28 single 1.082 0.013 0.975 0.010 -RTB C30 C29 double 1.390 0.020 1.390 0.020 -RTB H291 C29 single 1.082 0.013 0.975 0.010 -RTB C31 C30 single 1.390 0.020 1.390 0.020 -RTB H301 C30 single 1.082 0.013 0.975 0.010 -RTB H311 C31 single 1.082 0.013 0.975 0.010 -RTB C32 C33 double 1.390 0.020 1.390 0.020 -RTB H321 C32 single 1.082 0.013 0.975 0.010 -RTB C33 H331 single 1.082 0.013 0.975 0.010 +RTB RU N2 SING n 2.07 0.06 2.07 0.06 +RTB RU N3 SING n 2.07 0.06 2.07 0.06 +RTB RU N4 SING n 2.07 0.06 2.07 0.06 +RTB RU N5 SING n 2.07 0.06 2.07 0.06 +RTB RU N6 SING n 2.07 0.06 2.07 0.06 +RTB N2 C7 DOUBLE y 1.325 0.0104 1.325 0.0104 +RTB N2 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +RTB N3 C12 DOUBLE y 1.341 0.0100 1.341 0.0100 +RTB N3 C16 SINGLE y 1.341 0.0100 1.341 0.0100 +RTB N4 C17 SINGLE y 1.325 0.0104 1.325 0.0104 +RTB N4 C21 DOUBLE y 1.358 0.0123 1.358 0.0123 +RTB N5 C22 DOUBLE y 1.344 0.0153 1.344 0.0153 +RTB N5 C23 SINGLE y 1.341 0.0174 1.341 0.0174 +RTB N6 C27 DOUBLE y 1.344 0.0153 1.344 0.0153 +RTB N6 C28 SINGLE y 1.341 0.0174 1.341 0.0174 +RTB C7 C8 SINGLE y 1.402 0.0103 1.402 0.0103 +RTB C8 C9 DOUBLE y 1.357 0.0130 1.357 0.0130 +RTB C9 C10 SINGLE y 1.402 0.0145 1.402 0.0145 +RTB C10 C11 DOUBLE y 1.411 0.0106 1.411 0.0106 +RTB C10 C33 SINGLE y 1.430 0.0157 1.430 0.0157 +RTB C11 C21 SINGLE y 1.445 0.0118 1.445 0.0118 +RTB C12 C13 SINGLE y 1.392 0.0130 1.392 0.0130 +RTB C12 C22 SINGLE n 1.487 0.0100 1.487 0.0100 +RTB C13 C14 DOUBLE y 1.377 0.0122 1.377 0.0122 +RTB C14 C15 SINGLE y 1.377 0.0122 1.377 0.0122 +RTB C15 C16 DOUBLE y 1.392 0.0130 1.392 0.0130 +RTB C16 C27 SINGLE n 1.487 0.0100 1.487 0.0100 +RTB C17 C18 DOUBLE y 1.402 0.0103 1.402 0.0103 +RTB C18 C19 SINGLE y 1.357 0.0130 1.357 0.0130 +RTB C19 C20 DOUBLE y 1.402 0.0145 1.402 0.0145 +RTB C20 C21 SINGLE y 1.411 0.0106 1.411 0.0106 +RTB C20 C32 SINGLE y 1.430 0.0157 1.430 0.0157 +RTB C22 C26 SINGLE y 1.384 0.0155 1.384 0.0155 +RTB C23 C24 DOUBLE y 1.376 0.0147 1.376 0.0147 +RTB C24 C25 SINGLE y 1.373 0.0140 1.373 0.0140 +RTB C25 C26 DOUBLE y 1.379 0.0146 1.379 0.0146 +RTB C27 C31 SINGLE y 1.384 0.0155 1.384 0.0155 +RTB C28 C29 DOUBLE y 1.376 0.0147 1.376 0.0147 +RTB C29 C30 SINGLE y 1.373 0.0140 1.373 0.0140 +RTB C30 C31 DOUBLE y 1.379 0.0146 1.379 0.0146 +RTB C32 C33 DOUBLE y 1.341 0.0158 1.341 0.0158 +RTB C7 H71 SINGLE n 1.085 0.0150 0.942 0.0200 +RTB C8 H81 SINGLE n 1.085 0.0150 0.941 0.0183 +RTB C9 H91 SINGLE n 1.085 0.0150 0.941 0.0175 +RTB C13 H131 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C14 H141 SINGLE n 1.085 0.0150 0.945 0.0199 +RTB C15 H151 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C17 H171 SINGLE n 1.085 0.0150 0.942 0.0200 +RTB C18 H181 SINGLE n 1.085 0.0150 0.941 0.0183 +RTB C19 H191 SINGLE n 1.085 0.0150 0.941 0.0175 +RTB C23 H231 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C24 H241 SINGLE n 1.085 0.0150 0.943 0.0187 +RTB C25 H251 SINGLE n 1.085 0.0150 0.943 0.0195 +RTB C26 H261 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C28 H281 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C29 H291 SINGLE n 1.085 0.0150 0.943 0.0187 +RTB C30 H301 SINGLE n 1.085 0.0150 0.943 0.0195 +RTB C31 H311 SINGLE n 1.085 0.0150 0.944 0.0200 +RTB C32 H321 SINGLE n 1.085 0.0150 0.942 0.0181 +RTB C33 H331 SINGLE n 1.085 0.0150 0.942 0.0181 loop_ _chem_comp_angle.comp_id @@ -217,112 +276,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTB H331 C33 C10 120.000 3.000 -RTB H331 C33 C32 120.000 3.000 -RTB C10 C33 C32 120.000 3.000 -RTB C33 C10 C9 120.000 3.000 -RTB C33 C10 C11 120.000 3.000 -RTB C9 C10 C11 120.000 3.000 -RTB C10 C9 H91 120.000 3.000 -RTB C10 C9 C8 120.000 3.000 -RTB H91 C9 C8 120.000 3.000 -RTB C9 C8 H81 120.000 3.000 -RTB C9 C8 C7 120.000 3.000 -RTB H81 C8 C7 120.000 3.000 -RTB C8 C7 H71 120.000 3.000 -RTB C8 C7 N2 120.000 3.000 -RTB H71 C7 N2 120.000 3.000 -RTB C33 C32 H321 120.000 3.000 -RTB C33 C32 C20 120.000 3.000 -RTB H321 C32 C20 120.000 3.000 -RTB C32 C20 C19 120.000 3.000 -RTB C32 C20 C21 120.000 3.000 -RTB C19 C20 C21 120.000 3.000 -RTB C20 C19 H191 120.000 3.000 -RTB C20 C19 C18 120.000 3.000 -RTB H191 C19 C18 120.000 3.000 -RTB C19 C18 H181 120.000 3.000 -RTB C19 C18 C17 120.000 3.000 -RTB H181 C18 C17 120.000 3.000 -RTB C18 C17 H171 120.000 3.000 -RTB C18 C17 N4 120.000 3.000 -RTB H171 C17 N4 120.000 3.000 -RTB C20 C21 C11 120.000 3.000 -RTB C20 C21 N4 120.000 3.000 -RTB C11 C21 N4 120.000 3.000 -RTB C21 C11 N2 120.000 3.000 -RTB C21 C11 C10 120.000 3.000 -RTB N2 C11 C10 120.000 3.000 -RTB C11 N2 RU 120.000 3.000 -RTB C11 N2 C7 120.000 3.000 -RTB RU N2 C7 120.000 3.000 -RTB C21 N4 RU 120.000 3.000 -RTB C21 N4 C17 120.000 3.000 -RTB RU N4 C17 120.000 3.000 -RTB N4 RU N5 98.713 3.000 -RTB N4 RU N6 100.572 3.000 -RTB N4 RU N2 82.881 3.000 -RTB N4 RU N3 177.128 3.000 -RTB N5 RU N6 160.686 3.000 -RTB N2 RU N3 94.457 3.000 -RTB N5 RU N2 86.966 3.000 -RTB N6 RU N2 94.362 3.000 -RTB N5 RU N3 80.024 3.000 -RTB N6 RU N3 80.663 3.000 -RTB RU N5 C23 120.000 3.000 -RTB RU N5 C22 120.000 3.000 -RTB C23 N5 C22 120.000 3.000 -RTB N5 C23 H231 120.000 3.000 -RTB N5 C23 C24 120.000 3.000 -RTB H231 C23 C24 120.000 3.000 -RTB C23 C24 H241 120.000 3.000 -RTB C23 C24 C25 120.000 3.000 -RTB H241 C24 C25 120.000 3.000 -RTB C24 C25 H251 120.000 3.000 -RTB C24 C25 C26 120.000 3.000 -RTB H251 C25 C26 120.000 3.000 -RTB C25 C26 H261 120.000 3.000 -RTB C25 C26 C22 120.000 3.000 -RTB H261 C26 C22 120.000 3.000 -RTB C26 C22 C12 120.000 3.000 -RTB C26 C22 N5 120.000 3.000 -RTB C12 C22 N5 120.000 3.000 -RTB C22 C12 N3 120.000 3.000 -RTB C22 C12 C13 120.000 3.000 -RTB N3 C12 C13 120.000 3.000 -RTB RU N6 C28 120.000 3.000 -RTB RU N6 C27 120.000 3.000 -RTB C28 N6 C27 120.000 3.000 -RTB N6 C28 H281 120.000 3.000 -RTB N6 C28 C29 120.000 3.000 -RTB H281 C28 C29 120.000 3.000 -RTB C28 C29 H291 120.000 3.000 -RTB C28 C29 C30 120.000 3.000 -RTB H291 C29 C30 120.000 3.000 -RTB C29 C30 H301 120.000 3.000 -RTB C29 C30 C31 120.000 3.000 -RTB H301 C30 C31 120.000 3.000 -RTB C30 C31 H311 120.000 3.000 -RTB C30 C31 C27 120.000 3.000 -RTB H311 C31 C27 120.000 3.000 -RTB C31 C27 C16 120.000 3.000 -RTB C31 C27 N6 120.000 3.000 -RTB C16 C27 N6 120.000 3.000 -RTB C27 C16 N3 120.000 3.000 -RTB C27 C16 C15 120.000 3.000 -RTB N3 C16 C15 120.000 3.000 -RTB C16 N3 RU 120.000 3.000 -RTB C16 N3 C12 120.000 3.000 -RTB RU N3 C12 120.000 3.000 -RTB C16 C15 H151 120.000 3.000 -RTB C16 C15 C14 120.000 3.000 -RTB H151 C15 C14 120.000 3.000 -RTB C15 C14 H141 120.000 3.000 -RTB C15 C14 C13 120.000 3.000 -RTB H141 C14 C13 120.000 3.000 -RTB C14 C13 H131 120.000 3.000 -RTB C14 C13 C12 120.000 3.000 -RTB H131 C13 C12 120.000 3.000 +RTB C7 N2 C11 117.541 1.50 +RTB C12 N3 C16 117.768 1.50 +RTB C17 N4 C21 117.541 1.50 +RTB C22 N5 C23 117.421 1.50 +RTB C27 N6 C28 117.421 1.50 +RTB N2 C7 C8 124.025 1.50 +RTB N2 C7 H71 117.783 1.50 +RTB C8 C7 H71 118.192 1.50 +RTB C7 C8 C9 118.847 1.50 +RTB C7 C8 H81 120.469 1.50 +RTB C9 C8 H81 120.684 1.50 +RTB C8 C9 C10 119.906 1.50 +RTB C8 C9 H91 120.215 1.50 +RTB C10 C9 H91 119.879 1.50 +RTB C9 C10 C11 117.382 1.50 +RTB C9 C10 C33 122.953 1.50 +RTB C11 C10 C33 119.665 1.50 +RTB N2 C11 C10 122.294 1.50 +RTB N2 C11 C21 118.538 1.50 +RTB C10 C11 C21 119.168 1.50 +RTB N3 C12 C13 122.369 1.50 +RTB N3 C12 C22 116.279 1.50 +RTB C13 C12 C22 121.360 1.50 +RTB C12 C13 C14 118.988 1.50 +RTB C12 C13 H131 120.403 1.50 +RTB C14 C13 H131 120.609 1.50 +RTB C13 C14 C15 119.500 1.50 +RTB C13 C14 H141 120.250 1.50 +RTB C15 C14 H141 120.250 1.50 +RTB C14 C15 C16 118.988 1.50 +RTB C14 C15 H151 120.609 1.50 +RTB C16 C15 H151 120.403 1.50 +RTB N3 C16 C15 122.369 1.50 +RTB N3 C16 C27 116.279 1.50 +RTB C15 C16 C27 121.360 1.50 +RTB N4 C17 C18 124.025 1.50 +RTB N4 C17 H171 117.783 1.50 +RTB C18 C17 H171 118.192 1.50 +RTB C17 C18 C19 118.847 1.50 +RTB C17 C18 H181 120.469 1.50 +RTB C19 C18 H181 120.684 1.50 +RTB C18 C19 C20 119.906 1.50 +RTB C18 C19 H191 120.215 1.50 +RTB C20 C19 H191 119.879 1.50 +RTB C19 C20 C21 117.382 1.50 +RTB C19 C20 C32 122.953 1.50 +RTB C21 C20 C32 119.665 1.50 +RTB N4 C21 C11 118.538 1.50 +RTB N4 C21 C20 122.294 1.50 +RTB C11 C21 C20 119.168 1.50 +RTB N5 C22 C12 116.581 1.50 +RTB N5 C22 C26 122.085 1.50 +RTB C12 C22 C26 121.334 1.50 +RTB N5 C23 C24 123.665 1.50 +RTB N5 C23 H231 117.868 1.86 +RTB C24 C23 H231 118.470 1.50 +RTB C23 C24 C25 118.494 1.50 +RTB C23 C24 H241 120.683 1.50 +RTB C25 C24 H241 120.818 1.50 +RTB C24 C25 C26 119.277 1.50 +RTB C24 C25 H251 120.455 1.50 +RTB C26 C25 H251 120.268 1.50 +RTB C22 C26 C25 119.060 1.50 +RTB C22 C26 H261 120.367 1.50 +RTB C25 C26 H261 120.573 1.50 +RTB N6 C27 C16 116.581 1.50 +RTB N6 C27 C31 122.085 1.50 +RTB C16 C27 C31 121.334 1.50 +RTB N6 C28 C29 123.665 1.50 +RTB N6 C28 H281 117.868 1.86 +RTB C29 C28 H281 118.470 1.50 +RTB C28 C29 C30 118.494 1.50 +RTB C28 C29 H291 120.683 1.50 +RTB C30 C29 H291 120.818 1.50 +RTB C29 C30 C31 119.277 1.50 +RTB C29 C30 H301 120.455 1.50 +RTB C31 C30 H301 120.268 1.50 +RTB C27 C31 C30 119.060 1.50 +RTB C27 C31 H311 120.367 1.50 +RTB C30 C31 H311 120.573 1.50 +RTB C20 C32 C33 121.167 1.50 +RTB C20 C32 H321 119.198 1.50 +RTB C33 C32 H321 119.635 1.50 +RTB C10 C33 C32 121.167 1.50 +RTB C10 C33 H331 119.198 1.50 +RTB C32 C33 H331 119.635 1.50 +RTB N3 RU N6 90.003 2.689 +RTB N3 RU N2 90.003 2.689 +RTB N3 RU N4 180.0 3.121 +RTB N3 RU N5 90.003 2.689 +RTB N6 RU N2 90.003 2.689 +RTB N6 RU N4 90.003 2.689 +RTB N6 RU N5 180.0 3.121 +RTB N2 RU N4 90.003 2.689 +RTB N2 RU N5 90.003 2.689 +RTB N4 RU N5 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -334,103 +383,197 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RTB CONST_1 H331 C33 C10 C9 0.000 0.000 0 -RTB CONST_2 C33 C10 C11 C21 -2.119 0.000 0 -RTB CONST_3 C33 C10 C9 C8 180.000 0.000 0 -RTB CONST_4 C10 C9 C8 C7 0.000 0.000 0 -RTB CONST_5 C9 C8 C7 N2 0.000 0.000 0 -RTB CONST_6 H331 C33 C32 C20 180.000 0.000 0 -RTB CONST_7 C33 C32 C20 C21 0.000 0.000 0 -RTB CONST_8 C32 C20 C19 C18 180.000 0.000 0 -RTB CONST_9 C20 C19 C18 C17 0.000 0.000 0 -RTB CONST_10 C19 C18 C17 N4 0.000 0.000 0 -RTB CONST_11 C32 C20 C21 N4 -179.174 0.000 0 -RTB CONST_12 C20 C21 C11 N2 -179.109 0.000 0 -RTB CONST_13 C21 C11 N2 RU 0.000 0.000 0 -RTB CONST_14 C11 N2 C7 C8 0.000 0.000 0 -RTB CONST_15 C20 C21 N4 RU 180.000 0.000 0 -RTB CONST_16 C21 N4 C17 C18 0.000 0.000 0 -RTB var_1 C21 N4 RU N6 93.173 20.000 1 -RTB CONST_17 N4 RU N2 C11 -0.522 0.000 0 -RTB var_2 N4 RU N3 C16 92.927 20.000 1 -RTB var_3 N4 RU N5 C23 -3.164 20.000 1 -RTB CONST_18 RU N5 C22 C26 180.000 0.000 0 -RTB CONST_19 RU N5 C23 C24 180.000 0.000 0 -RTB CONST_20 N5 C23 C24 C25 0.000 0.000 0 -RTB CONST_21 C23 C24 C25 C26 0.000 0.000 0 -RTB CONST_22 C24 C25 C26 C22 0.000 0.000 0 -RTB CONST_23 C25 C26 C22 C12 180.000 0.000 0 -RTB CONST_24 C26 C22 C12 N3 180.000 0.000 0 -RTB CONST_25 C22 C12 C13 C14 180.000 0.000 0 -RTB var_4 N4 RU N6 C28 2.752 20.000 1 -RTB CONST_26 RU N6 C27 C31 180.000 0.000 0 -RTB CONST_27 RU N6 C28 C29 180.000 0.000 0 -RTB CONST_28 N6 C28 C29 C30 0.000 0.000 0 -RTB CONST_29 C28 C29 C30 C31 0.000 0.000 0 -RTB CONST_30 C29 C30 C31 C27 0.000 0.000 0 -RTB CONST_31 C30 C31 C27 C16 180.000 0.000 0 -RTB CONST_32 C31 C27 C16 C15 0.000 0.000 0 -RTB CONST_33 C27 C16 N3 RU 0.000 0.000 0 -RTB CONST_34 C16 N3 C12 C22 180.000 0.000 0 -RTB CONST_35 C27 C16 C15 C14 180.000 0.000 0 -RTB CONST_36 C16 C15 C14 C13 0.000 0.000 0 -RTB CONST_37 C15 C14 C13 C12 0.000 0.000 0 +RTB const_21 C8 C7 N2 C11 0.000 0.0 1 +RTB const_103 C10 C11 N2 C7 0.000 0.0 1 +RTB const_37 N3 C12 C13 C14 0.000 0.0 1 +RTB const_40 C22 C12 C13 H131 0.000 0.0 1 +RTB sp2_sp2_117 C13 C12 C22 C26 180.000 5.0 2 +RTB sp2_sp2_120 N3 C12 C22 N5 180.000 5.0 2 +RTB const_41 C12 C13 C14 C15 0.000 0.0 1 +RTB const_44 H131 C13 C14 H141 0.000 0.0 1 +RTB const_45 C13 C14 C15 C16 0.000 0.0 1 +RTB const_48 H141 C14 C15 H151 0.000 0.0 1 +RTB const_49 C14 C15 C16 N3 0.000 0.0 1 +RTB const_52 H151 C15 C16 C27 0.000 0.0 1 +RTB sp2_sp2_121 C15 C16 C27 C31 180.000 5.0 2 +RTB sp2_sp2_124 N3 C16 C27 N6 180.000 5.0 2 +RTB const_55 N4 C17 C18 C19 0.000 0.0 1 +RTB const_58 H171 C17 C18 H181 0.000 0.0 1 +RTB const_59 C17 C18 C19 C20 0.000 0.0 1 +RTB const_62 H181 C18 C19 H191 0.000 0.0 1 +RTB const_63 C18 C19 C20 C21 0.000 0.0 1 +RTB const_66 H191 C19 C20 C32 0.000 0.0 1 +RTB const_sp2_sp2_9 C19 C20 C21 N4 0.000 0.0 1 +RTB const_12 C32 C20 C21 C11 0.000 0.0 1 +RTB const_13 C21 C20 C32 C33 0.000 0.0 1 +RTB const_16 C19 C20 C32 H321 0.000 0.0 1 +RTB const_35 C13 C12 N3 C16 0.000 0.0 1 +RTB const_105 C15 C16 N3 C12 0.000 0.0 1 +RTB const_69 N5 C22 C26 C25 0.000 0.0 1 +RTB const_72 C12 C22 C26 H261 0.000 0.0 1 +RTB const_81 N5 C23 C24 C25 0.000 0.0 1 +RTB const_84 H231 C23 C24 H241 0.000 0.0 1 +RTB const_77 C23 C24 C25 C26 0.000 0.0 1 +RTB const_80 H241 C24 C25 H251 0.000 0.0 1 +RTB const_73 C24 C25 C26 C22 0.000 0.0 1 +RTB const_76 H251 C25 C26 H261 0.000 0.0 1 +RTB const_87 N6 C27 C31 C30 0.000 0.0 1 +RTB const_90 C16 C27 C31 H311 0.000 0.0 1 +RTB const_99 N6 C28 C29 C30 0.000 0.0 1 +RTB const_102 H281 C28 C29 H291 0.000 0.0 1 +RTB const_95 C28 C29 C30 C31 0.000 0.0 1 +RTB const_98 H291 C29 C30 H301 0.000 0.0 1 +RTB const_91 C29 C30 C31 C27 0.000 0.0 1 +RTB const_94 H301 C30 C31 H311 0.000 0.0 1 +RTB const_53 C18 C17 N4 C21 0.000 0.0 1 +RTB const_107 C20 C21 N4 C17 0.000 0.0 1 +RTB const_17 C20 C32 C33 C10 0.000 0.0 1 +RTB const_20 H321 C32 C33 H331 0.000 0.0 1 +RTB const_67 C26 C22 N5 C23 0.000 0.0 1 +RTB const_109 C24 C23 N5 C22 0.000 0.0 1 +RTB const_85 C31 C27 N6 C28 0.000 0.0 1 +RTB const_111 C29 C28 N6 C27 0.000 0.0 1 +RTB const_23 N2 C7 C8 C9 0.000 0.0 1 +RTB const_26 H71 C7 C8 H81 0.000 0.0 1 +RTB const_27 C7 C8 C9 C10 0.000 0.0 1 +RTB const_30 H81 C8 C9 H91 0.000 0.0 1 +RTB const_31 C11 C10 C9 C8 0.000 0.0 1 +RTB const_34 C33 C10 C9 H91 0.000 0.0 1 +RTB const_113 C11 C10 C33 C32 0.000 0.0 1 +RTB const_116 C9 C10 C33 H331 0.000 0.0 1 +RTB const_sp2_sp2_1 C9 C10 C11 N2 0.000 0.0 1 +RTB const_sp2_sp2_4 C33 C10 C11 C21 0.000 0.0 1 +RTB const_sp2_sp2_5 C10 C11 C21 C20 0.000 0.0 1 +RTB const_sp2_sp2_8 N2 C11 C21 N4 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RTB plan-1 N2 0.020 -RTB plan-1 RU 0.020 -RTB plan-1 C7 0.020 -RTB plan-1 C11 0.020 -RTB plan-1 C8 0.020 -RTB plan-1 C9 0.020 -RTB plan-1 H71 0.020 -RTB plan-1 H81 0.020 -RTB plan-1 C10 0.020 -RTB plan-1 H91 0.020 -RTB plan-1 C33 0.020 -RTB plan-1 C20 0.020 -RTB plan-1 C21 0.020 -RTB plan-1 C32 0.020 -RTB plan-1 C19 0.020 -RTB plan-1 N4 0.020 -RTB plan-1 H321 0.020 -RTB plan-1 H331 0.020 -RTB plan-1 C17 0.020 -RTB plan-1 C18 0.020 -RTB plan-1 H171 0.020 -RTB plan-1 H181 0.020 -RTB plan-1 H191 0.020 -RTB plan-2 N3 0.020 -RTB plan-2 RU 0.020 -RTB plan-2 C12 0.020 -RTB plan-2 C16 0.020 -RTB plan-2 C13 0.020 -RTB plan-2 C14 0.020 -RTB plan-2 C15 0.020 -RTB plan-2 C22 0.020 +RTB plan-1 C10 0.020 +RTB plan-1 C11 0.020 +RTB plan-1 C21 0.020 +RTB plan-1 C33 0.020 +RTB plan-1 C7 0.020 +RTB plan-1 C8 0.020 +RTB plan-1 C9 0.020 +RTB plan-1 H71 0.020 +RTB plan-1 H81 0.020 +RTB plan-1 H91 0.020 +RTB plan-1 N2 0.020 +RTB plan-2 C12 0.020 +RTB plan-2 C13 0.020 +RTB plan-2 C14 0.020 +RTB plan-2 C15 0.020 +RTB plan-2 C16 0.020 +RTB plan-2 C22 0.020 +RTB plan-2 C27 0.020 RTB plan-2 H131 0.020 RTB plan-2 H141 0.020 RTB plan-2 H151 0.020 -RTB plan-2 C27 0.020 -RTB plan-2 N5 0.020 -RTB plan-2 C23 0.020 -RTB plan-2 C24 0.020 -RTB plan-2 C25 0.020 -RTB plan-2 C26 0.020 -RTB plan-2 H231 0.020 -RTB plan-2 H241 0.020 -RTB plan-2 H251 0.020 -RTB plan-2 H261 0.020 -RTB plan-2 N6 0.020 -RTB plan-2 C28 0.020 -RTB plan-2 C29 0.020 -RTB plan-2 C30 0.020 -RTB plan-2 C31 0.020 -RTB plan-2 H281 0.020 -RTB plan-2 H291 0.020 -RTB plan-2 H301 0.020 -RTB plan-2 H311 0.020 +RTB plan-2 N3 0.020 +RTB plan-3 C11 0.020 +RTB plan-3 C17 0.020 +RTB plan-3 C18 0.020 +RTB plan-3 C19 0.020 +RTB plan-3 C20 0.020 +RTB plan-3 C21 0.020 +RTB plan-3 C32 0.020 +RTB plan-3 H171 0.020 +RTB plan-3 H181 0.020 +RTB plan-3 H191 0.020 +RTB plan-3 N4 0.020 +RTB plan-4 C10 0.020 +RTB plan-4 C11 0.020 +RTB plan-4 C19 0.020 +RTB plan-4 C20 0.020 +RTB plan-4 C21 0.020 +RTB plan-4 C32 0.020 +RTB plan-4 C33 0.020 +RTB plan-4 C9 0.020 +RTB plan-4 H321 0.020 +RTB plan-4 H331 0.020 +RTB plan-4 N2 0.020 +RTB plan-4 N4 0.020 +RTB plan-5 C12 0.020 +RTB plan-5 C22 0.020 +RTB plan-5 C23 0.020 +RTB plan-5 C24 0.020 +RTB plan-5 C25 0.020 +RTB plan-5 C26 0.020 +RTB plan-5 H231 0.020 +RTB plan-5 H241 0.020 +RTB plan-5 H251 0.020 +RTB plan-5 H261 0.020 +RTB plan-5 N5 0.020 +RTB plan-6 C16 0.020 +RTB plan-6 C27 0.020 +RTB plan-6 C28 0.020 +RTB plan-6 C29 0.020 +RTB plan-6 C30 0.020 +RTB plan-6 C31 0.020 +RTB plan-6 H281 0.020 +RTB plan-6 H291 0.020 +RTB plan-6 H301 0.020 +RTB plan-6 H311 0.020 +RTB plan-6 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RTB ring-1 N2 YES +RTB ring-1 C7 YES +RTB ring-1 C8 YES +RTB ring-1 C9 YES +RTB ring-1 C10 YES +RTB ring-1 C11 YES +RTB ring-2 N3 YES +RTB ring-2 C12 YES +RTB ring-2 C13 YES +RTB ring-2 C14 YES +RTB ring-2 C15 YES +RTB ring-2 C16 YES +RTB ring-3 N4 YES +RTB ring-3 C17 YES +RTB ring-3 C18 YES +RTB ring-3 C19 YES +RTB ring-3 C20 YES +RTB ring-3 C21 YES +RTB ring-4 C10 YES +RTB ring-4 C11 YES +RTB ring-4 C20 YES +RTB ring-4 C21 YES +RTB ring-4 C32 YES +RTB ring-4 C33 YES +RTB ring-5 N5 YES +RTB ring-5 C22 YES +RTB ring-5 C23 YES +RTB ring-5 C24 YES +RTB ring-5 C25 YES +RTB ring-5 C26 YES +RTB ring-6 N6 YES +RTB ring-6 C27 YES +RTB ring-6 C28 YES +RTB ring-6 C29 YES +RTB ring-6 C30 YES +RTB ring-6 C31 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RTB acedrg 289 "dictionary generator" +RTB acedrg_database 12 "data source" +RTB rdkit 2019.09.1 "Chemoinformatics tool" +RTB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RTB servalcat 0.4.62 'optimization tool' diff --git a/r/RTC.cif b/r/RTC.cif index a0a67a2383..3662ba1432 100644 --- a/r/RTC.cif +++ b/r/RTC.cif @@ -7,25 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RTC RTC 'RHENIUM (I) TRICARBONYL ' NON-POLYMER 7 7 . +RTC RTC "RHENIUM (I) TRICARBONYL" NON-POLYMER 6 6 . data_comp_RTC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTC O3 O O 0.000 -0.099 -2.859 0.000 -RTC C3 C CSP 0.000 -0.063 -1.856 0.000 -RTC RE RE RE 0.000 0.014 0.292 0.000 -RTC C1 C CSP 0.000 2.162 0.216 0.000 -RTC O1 O O 0.000 3.165 0.180 0.000 -RTC C2 C CSP 0.000 -2.135 0.369 0.000 -RTC O2 O O 0.000 -3.138 0.405 0.000 +RTC RE RE RE RE 6.00 39.258 36.543 61.963 +RTC O1 O1 O O 0 41.634 36.796 59.638 +RTC O2 O2 O O 0 41.179 38.373 63.982 +RTC O3 O3 O O 0 40.808 33.823 63.112 +RTC C1 C1 C C -2 40.625 36.689 60.623 +RTC C2 C2 C C -2 40.365 37.596 63.127 +RTC C3 C3 C C -2 40.150 34.976 62.624 loop_ _chem_comp_tree.comp_id @@ -34,28 +36,40 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RTC O3 n/a C3 START -RTC C3 O3 RE . -RTC RE C3 C2 . -RTC C1 RE O1 . -RTC O1 C1 . . -RTC C2 RE O2 . -RTC O2 C2 . END +RTC C3 O3 RE . +RTC RE C3 C2 . +RTC C1 RE O1 . +RTC O1 C1 . . +RTC C2 RE O2 . +RTC O2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RTC O1 O(C) +RTC O2 O(C) +RTC O3 O(C) +RTC C1 C(O) +RTC C2 C(O) +RTC C3 C(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTC C1 RE single 2.149 0.020 2.149 0.020 -RTC C2 RE single 2.150 0.020 2.150 0.020 -RTC RE C3 single 2.149 0.020 2.149 0.020 -RTC O1 C1 triple 1.130 0.020 1.130 0.020 -RTC O2 C2 triple 1.130 0.020 1.130 0.020 -RTC C3 O3 triple 1.130 0.020 1.130 0.020 +RTC RE C1 SING n 1.92 0.02 1.92 0.02 +RTC RE C2 SING n 1.92 0.02 1.92 0.02 +RTC RE C3 SING n 1.92 0.02 1.92 0.02 +RTC O1 C1 DOUBLE n 1.414 0.0200 1.414 0.0200 +RTC O2 C2 DOUBLE n 1.414 0.0200 1.414 0.0200 +RTC O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,23 +78,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTC O3 C3 RE 180.000 3.000 -RTC C3 RE C1 90.027 3.000 -RTC C3 RE C2 89.999 3.000 -RTC C1 RE C2 179.972 3.000 -RTC RE C1 O1 180.000 3.000 -RTC RE C2 O2 180.000 3.000 +RTC RE C1 O1 180.00 5.0 +RTC RE C2 O2 180.00 5.0 +RTC RE C3 O3 180.00 5.0 +RTC C1 RE C3 88.361 1.721 +RTC C1 RE C2 88.361 1.721 +RTC C3 RE C2 88.361 1.721 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RTC acedrg 290 "dictionary generator" +RTC acedrg_database 12 "data source" +RTC rdkit 2019.09.1 "Chemoinformatics tool" +RTC servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -RTC var_1 O3 C3 RE C2 0.000 20.000 1 -RTC var_2 C3 RE C1 O1 0.000 20.000 1 -RTC var_3 C3 RE C2 O2 180.000 20.000 1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RTC servalcat 0.4.62 'optimization tool' diff --git a/r/RU1.cif b/r/RU1.cif index 185b743b05..495946ca50 100644 --- a/r/RU1.cif +++ b/r/RU1.cif @@ -7,20 +7,25 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU1 RU1 'bis(oxidaniumylidynemethyl)ruthenium' NON-POLYMER 5 5 . +RU1 RU1 bis(oxidaniumylidynemethyl)ruthenium(2+) NON-POLYMER 4 4 . data_comp_RU1 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -RU1 O2 O O 0.000 -RU1 C2 C C1 0.000 -RU1 RU RU RU 0.000 -RU1 C1 C C1 0.000 -RU1 O1 O O 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RU1 RU RU RU RU 4.00 18.784 -6.359 38.360 +RU1 O1 O1 O O 0 17.085 -7.952 36.003 +RU1 C1 C1 C C -2 17.805 -7.277 37.015 +RU1 C2 C2 C C -2 17.865 -7.338 39.705 +RU1 O2 O2 O O 0 17.189 -8.059 40.716 loop_ _chem_comp_tree.comp_id @@ -29,24 +34,34 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RU1 O2 n/a C2 START -RU1 C2 O2 RU . -RU1 RU C2 C1 . -RU1 C1 RU O1 . -RU1 O1 C1 . END +RU1 C2 O2 RU . +RU1 RU C2 C1 . +RU1 C1 RU O1 . +RU1 O1 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU1 O1 O(C) +RU1 C1 C(O) +RU1 C2 C(O) +RU1 O2 O(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU1 O1 C1 triple 1.220 0.020 1.220 0.020 -RU1 C1 RU metal 1.990 0.020 1.990 0.020 -RU1 RU C2 metal 1.990 0.020 1.990 0.020 -RU1 C2 O2 triple 1.220 0.020 1.220 0.020 +RU1 C1 RU SING n 1.9 0.05 1.9 0.05 +RU1 RU C2 SING n 1.9 0.05 1.9 0.05 +RU1 O1 C1 DOUBLE n 1.414 0.0200 1.414 0.0200 +RU1 C2 O2 DOUBLE n 1.414 0.0200 1.414 0.0200 loop_ _chem_comp_angle.comp_id @@ -55,42 +70,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU1 O2 C2 RU 180.000 3.000 -RU1 C2 RU C1 180.000 3.000 -RU1 C2 RU C1 90.000 3.000 -RU1 RU C1 O1 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -RU1 var_1 O2 C2 RU C1 0.000 20.000 3 -RU1 var_2 C2 RU C1 O1 0.000 20.000 3 +RU1 RU C1 O1 180.00 5.0 +RU1 RU C2 O2 180.00 5.0 +RU1 C1 RU C2 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RU1 chir_01 RU C2 C1 . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU1 acedrg 289 "dictionary generator" +RU1 acedrg_database 12 "data source" +RU1 rdkit 2019.09.1 "Chemoinformatics tool" +RU1 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -RU1 plan-1 C1 0.020 -RU1 plan-1 O1 0.020 -RU1 plan-1 RU 0.020 -RU1 plan-2 C2 0.020 -RU1 plan-2 RU 0.020 -RU1 plan-2 O2 0.020 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RU1 servalcat 0.4.62 'optimization tool' diff --git a/r/RU2.cif b/r/RU2.cif index cf41881a7a..2f12f31a9e 100644 --- a/r/RU2.cif +++ b/r/RU2.cif @@ -7,36 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU2 RU2 'pentakis(oxidaniumyl)-(oxidaniumylid' NON-POLYMER 18 8 . +RU2 RU2 pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium NON-POLYMER 17 7 . data_comp_RU2 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU2 O2 O O 1.000 -0.262 0.080 -0.092 -RU2 C2 C CSP 0.000 -1.283 0.090 -0.117 -RU2 RU RU RU 0.000 -3.122 0.097 -0.148 -RU2 O6 O O 1.000 -3.100 1.816 0.539 -RU2 H3 H H 0.000 -3.889 2.336 0.764 -RU2 H2 H H 0.000 -2.245 2.304 0.637 -RU2 O1 O O 1.000 -3.112 -1.613 -0.828 -RU2 H10 H H 0.000 -2.263 -2.002 -1.146 -RU2 H5 H H 0.000 -3.866 -2.231 -0.788 -RU2 O5 O O 1.000 -3.137 -0.568 1.575 -RU2 H8 H H 0.000 -3.376 -1.495 1.791 -RU2 H6 H H 0.000 -2.496 -0.195 2.259 -RU2 O4 O O 1.000 -4.963 0.125 -0.165 -RU2 H11 H H 0.000 -5.465 0.032 -0.989 -RU2 H7 H H 0.000 -5.461 0.523 0.571 -RU2 O3 O O 1.000 -3.082 0.798 -1.854 -RU2 H9 H H 0.000 -2.448 1.548 -2.071 -RU2 H1 H H 0.000 -3.319 0.290 -2.659 +RU2 RU RU RU RU 2.00 11.016 -18.701 -5.279 +RU2 O3 O3 O OH2 0 10.841 -16.640 -5.041 +RU2 C2 C2 C C -2 12.857 -18.509 -5.268 +RU2 O2 O2 O O 0 14.265 -18.353 -5.222 +RU2 O1 O1 O OH2 0 11.146 -19.541 -3.379 +RU2 O5 O5 O OH2 0 11.281 -20.719 -5.710 +RU2 O4 O4 O OH2 0 8.985 -18.922 -5.314 +RU2 O6 O6 O OH2 0 10.442 -17.664 -3.660 +RU2 H1 H1 H H 0 10.272 -16.335 -5.618 +RU2 H9 H9 H H 0 11.594 -16.244 -5.203 +RU2 H5 H5 H H 0 10.492 -20.091 -3.262 +RU2 H10 H10 H H 0 11.878 -19.993 -3.312 +RU2 H6 H6 H H 0 10.623 -20.999 -6.192 +RU2 H8 H8 H H 0 12.003 -20.830 -6.171 +RU2 H7 H7 H H 0 8.614 -18.155 -5.457 +RU2 H11 H11 H H 0 8.764 -19.440 -5.967 +RU2 H2 H2 H H 0 9.650 -17.797 -3.327 +RU2 H3 H3 H H 0 10.990 -17.457 -3.010 loop_ _chem_comp_tree.comp_id @@ -44,51 +46,74 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RU2 O2 n/a C2 START -RU2 C2 O2 RU . -RU2 RU C2 O3 . -RU2 O6 RU H2 . -RU2 H3 O6 . . -RU2 H2 O6 . . -RU2 O1 RU H5 . -RU2 H10 O1 . . -RU2 H5 O1 . . -RU2 O5 RU H6 . -RU2 H8 O5 . . -RU2 H6 O5 . . -RU2 O4 RU H7 . -RU2 H11 O4 . . -RU2 H7 O4 . . -RU2 O3 RU H1 . -RU2 H9 O3 . . -RU2 H1 O3 . END +RU2 O2 n/a C2 START +RU2 C2 O2 RU . +RU2 RU C2 O3 . +RU2 O6 RU H2 . +RU2 H3 O6 . . +RU2 H2 O6 . . +RU2 O1 RU H5 . +RU2 H10 O1 . . +RU2 H5 O1 . . +RU2 O5 RU H6 . +RU2 H8 O5 . . +RU2 H6 O5 . . +RU2 O4 RU H7 . +RU2 H11 O4 . . +RU2 H7 O4 . . +RU2 O3 RU H1 . +RU2 H9 O3 . . +RU2 H1 O3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU2 O3 O(H)2 +RU2 C2 C(O) +RU2 O2 O(C) +RU2 O1 O(H)2 +RU2 O5 O(H)2 +RU2 O4 O(H)2 +RU2 O6 O(H)2 +RU2 H1 H(OH) +RU2 H9 H(OH) +RU2 H5 H(OH) +RU2 H10 H(OH) +RU2 H6 H(OH) +RU2 H8 H(OH) +RU2 H7 H(OH) +RU2 H11 H(OH) +RU2 H2 H(OH) +RU2 H3 H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU2 O3 RU single 1.841 0.020 1.841 0.020 -RU2 RU C2 single 1.831 0.020 1.831 0.020 -RU2 O1 RU single 1.840 0.020 1.840 0.020 -RU2 O5 RU single 1.840 0.020 1.840 0.020 -RU2 C2 O2 triple 1.003 0.020 1.003 0.020 -RU2 O4 RU single 1.840 0.020 1.840 0.020 -RU2 H1 O3 single 0.970 0.012 0.967 0.020 -RU2 H5 O1 single 0.970 0.012 0.967 0.020 -RU2 H6 O5 single 0.970 0.012 0.967 0.020 -RU2 H7 O4 single 0.970 0.012 0.967 0.020 -RU2 H10 O1 single 0.970 0.012 0.968 0.020 -RU2 H11 O4 single 0.970 0.012 0.967 0.020 -RU2 H9 O3 single 0.970 0.012 0.968 0.020 -RU2 H8 O5 single 0.970 0.012 0.967 0.020 -RU2 O6 RU single 1.839 0.020 1.839 0.020 -RU2 H2 O6 single 0.970 0.012 0.967 0.020 -RU2 H3 O6 single 0.970 0.012 0.968 0.020 +RU2 RU O3 SING n 2.08 0.01 2.08 0.01 +RU2 RU C2 SING n 1.85 0.02 1.85 0.02 +RU2 RU O1 SING n 2.08 0.01 2.08 0.01 +RU2 RU O5 SING n 2.08 0.01 2.08 0.01 +RU2 RU O4 SING n 2.04 0.03 2.04 0.03 +RU2 RU O6 SING n 2.0 0.01 2.0 0.01 +RU2 C2 O2 DOUBLE n 1.414 0.0200 1.414 0.0200 +RU2 O3 H1 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O3 H9 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O1 H5 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O1 H10 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O5 H6 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O5 H8 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O4 H7 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O4 H11 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O6 H2 SINGLE n 0.972 0.0180 0.863 0.0200 +RU2 O6 H3 SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -97,66 +122,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU2 O2 C2 RU 179.948 3.000 -RU2 C2 RU O6 90.000 3.000 -RU2 C2 RU O1 90.000 3.000 -RU2 C2 RU O5 90.000 3.000 -RU2 C2 RU O4 180.000 3.000 -RU2 C2 RU O3 90.000 3.000 -RU2 O6 RU O1 180.000 3.000 -RU2 O6 RU O5 90.000 3.000 -RU2 O1 RU O5 90.000 3.000 -RU2 O6 RU O4 90.000 3.000 -RU2 O1 RU O4 90.000 3.000 -RU2 O5 RU O4 90.000 3.000 -RU2 O6 RU O3 90.000 3.000 -RU2 O1 RU O3 90.000 3.000 -RU2 O5 RU O3 180.000 3.000 -RU2 O4 RU O3 90.000 3.000 -RU2 RU O6 H3 113.959 3.000 -RU2 RU O6 H2 114.055 3.000 -RU2 H3 O6 H2 113.993 3.000 -RU2 RU O1 H10 113.979 3.000 -RU2 RU O1 H5 114.003 3.000 -RU2 H10 O1 H5 114.007 3.000 -RU2 RU O5 H8 114.026 3.000 -RU2 RU O5 H6 113.995 3.000 -RU2 H8 O5 H6 114.014 3.000 -RU2 RU O4 H11 114.062 3.000 -RU2 RU O4 H7 113.993 3.000 -RU2 H11 O4 H7 114.028 3.000 -RU2 RU O3 H9 113.945 3.000 -RU2 RU O3 H1 114.004 3.000 -RU2 H9 O3 H1 114.041 3.000 +RU2 RU O3 H1 109.47 5.0 +RU2 RU O3 H9 109.47 5.0 +RU2 RU C2 O2 180.00 5.0 +RU2 RU O1 H5 109.47 5.0 +RU2 RU O1 H10 109.47 5.0 +RU2 RU O5 H6 109.47 5.0 +RU2 RU O5 H8 109.47 5.0 +RU2 RU O4 H7 109.47 5.0 +RU2 RU O4 H11 109.47 5.0 +RU2 RU O6 H2 109.47 5.0 +RU2 RU O6 H3 109.47 5.0 +RU2 H1 O3 H9 107.391 3.00 +RU2 H5 O1 H10 107.391 3.00 +RU2 H6 O5 H8 107.391 3.00 +RU2 H7 O4 H11 107.391 3.00 +RU2 H2 O6 H3 107.391 3.00 +RU2 O4 RU O1 91.555 1.178 +RU2 O4 RU O3 91.555 1.178 +RU2 O4 RU C2 178.851 1.391 +RU2 O4 RU O5 91.555 1.178 +RU2 O1 RU O3 89.964 4.12 +RU2 O1 RU C2 88.442 1.575 +RU2 O1 RU O5 89.964 4.12 +RU2 O3 RU C2 88.442 1.575 +RU2 O3 RU O5 176.639 1.841 +RU2 C2 RU O5 88.442 1.575 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -RU2 var_1 O2 C2 RU O4 180.000 20.000 3 -RU2 var_2 H3 O6 RU C2 0.000 20.000 3 -RU2 var_3 H10 O1 RU C2 0.000 20.000 3 -RU2 var_4 H8 O5 RU C2 0.000 20.000 3 -RU2 var_5 H11 O4 RU O1 0.000 20.000 3 -RU2 var_6 H9 O3 RU C2 0.000 20.000 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU2 acedrg 289 "dictionary generator" +RU2 acedrg_database 12 "data source" +RU2 rdkit 2019.09.1 "Chemoinformatics tool" +RU2 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RU2 chir_01 RU C2 O4 O1 cross4 O3 O6 O5 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RU2 servalcat 0.4.62 'optimization tool' diff --git a/r/RU3.cif b/r/RU3.cif new file mode 100644 index 0000000000..052883e97a --- /dev/null +++ b/r/RU3.cif @@ -0,0 +1,242 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RU3 RU3 "ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)" NON-POLYMER 33 15 . + +data_comp_RU3 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RU3 RU RU RU RU 7.00 -3.653 -40.067 -26.787 +RU3 RU1 RU1 RU RU 7.00 -5.440 -37.018 -26.464 +RU3 N N N N -1 -6.943 -38.475 -26.637 +RU3 C C C C1 0 -6.757 -34.750 -25.683 +RU3 O O O O -2 -4.198 -38.353 -26.488 +RU3 C1 C1 C C1 0 -3.780 -42.768 -27.252 +RU3 N1 N1 N N -1 -5.303 -36.914 -28.557 +RU3 N2 N2 N N -1 -3.887 -35.615 -26.294 +RU3 N3 N3 N N -1 -5.525 -37.183 -24.371 +RU3 N4 N4 N N -1 -4.998 -40.176 -28.397 +RU3 N5 N5 N N -1 -2.172 -39.324 -28.078 +RU3 N6 N6 N N -1 -2.330 -39.886 -25.166 +RU3 N7 N7 N N -1 -5.157 -40.736 -25.481 +RU3 O1 O1 O OC -1 -6.759 -35.685 -26.510 +RU3 O2 O2 O O 0 -7.373 -34.710 -24.602 +RU3 O3 O3 O OC -1 -3.005 -41.803 -27.091 +RU3 O4 O4 O O 0 -4.281 -43.150 -28.326 +RU3 H1 H1 H H 0 -7.730 -38.117 -26.419 +RU3 H2 H2 H H 0 -6.987 -38.758 -27.482 +RU3 H3 H3 H H 0 -6.226 -33.985 -25.902 +RU3 H4 H4 H H 0 -4.013 -43.266 -26.470 +RU3 H5 H5 H H 0 -5.982 -36.432 -28.876 +RU3 H6 H6 H H 0 -4.541 -36.511 -28.785 +RU3 H7 H7 H H 0 -4.003 -34.967 -26.897 +RU3 H8 H8 H H 0 -3.106 -36.014 -26.457 +RU3 H9 H9 H H 0 -6.341 -37.448 -24.126 +RU3 H10 H10 H H 0 -4.937 -37.796 -24.097 +RU3 H11 H11 H H 0 -5.709 -40.666 -28.173 +RU3 H12 H12 H H 0 -4.604 -40.553 -29.103 +RU3 H13 H13 H H 0 -2.558 -38.992 -28.810 +RU3 H14 H14 H H 0 -1.723 -38.668 -27.675 +RU3 H15 H15 H H 0 -2.726 -39.432 -24.508 +RU3 H16 H16 H H 0 -1.601 -39.438 -25.417 +RU3 H17 H17 H H 0 -5.859 -40.188 -25.531 +RU3 H18 H18 H H 0 -4.850 -40.724 -24.643 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU3 N N(H)2 +RU3 C C(H)(O)2 +RU3 O O +RU3 C1 C(H)(O)2 +RU3 N1 N(H)2 +RU3 N2 N(H)2 +RU3 N3 N(H)2 +RU3 N4 N(H)2 +RU3 N5 N(H)2 +RU3 N6 N(H)2 +RU3 N7 N(H)2 +RU3 O1 O(CHO) +RU3 O2 O(CHO) +RU3 O3 O(CHO) +RU3 O4 O(CHO) +RU3 H1 H(NH) +RU3 H2 H(NH) +RU3 H3 H(COO) +RU3 H4 H(COO) +RU3 H5 H(NH) +RU3 H6 H(NH) +RU3 H7 H(NH) +RU3 H8 H(NH) +RU3 H9 H(NH) +RU3 H10 H(NH) +RU3 H11 H(NH) +RU3 H12 H(NH) +RU3 H13 H(NH) +RU3 H14 H(NH) +RU3 H15 H(NH) +RU3 H16 H(NH) +RU3 H17 H(NH) +RU3 H18 H(NH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RU3 N1 RU1 SING n 2.1 0.01 2.1 0.01 +RU3 N4 RU SING n 2.1 0.01 2.1 0.01 +RU3 N5 RU SING n 2.1 0.01 2.1 0.01 +RU3 O3 RU SING n 1.82 0.05 1.82 0.05 +RU3 O1 RU1 SING n 1.82 0.05 1.82 0.05 +RU3 RU O SING n 1.82 0.05 1.82 0.05 +RU3 RU N7 SING n 2.1 0.01 2.1 0.01 +RU3 RU N6 SING n 2.1 0.01 2.1 0.01 +RU3 N RU1 SING n 2.1 0.01 2.1 0.01 +RU3 RU1 N2 SING n 2.1 0.01 2.1 0.01 +RU3 RU1 O SING n 1.82 0.05 1.82 0.05 +RU3 RU1 N3 SING n 2.1 0.01 2.1 0.01 +RU3 C1 O4 DOUBLE n 1.245 0.0200 1.245 0.0200 +RU3 C1 O3 SINGLE n 1.245 0.0200 1.245 0.0200 +RU3 C O1 SINGLE n 1.245 0.0200 1.245 0.0200 +RU3 C O2 DOUBLE n 1.245 0.0200 1.245 0.0200 +RU3 N H1 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N H2 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 C H3 SINGLE n 1.085 0.0150 0.956 0.0200 +RU3 C1 H4 SINGLE n 1.085 0.0150 0.956 0.0200 +RU3 N1 H5 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N1 H6 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N2 H7 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N2 H8 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N3 H9 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N3 H10 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N4 H11 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N4 H12 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N5 H13 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N5 H14 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N6 H15 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N6 H16 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N7 H17 SINGLE n 1.013 0.0120 0.892 0.0200 +RU3 N7 H18 SINGLE n 1.013 0.0120 0.892 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RU3 RU1 N1 H5 109.47 5.0 +RU3 RU1 N1 H6 109.47 5.0 +RU3 RU1 O1 C 109.47 5.0 +RU3 RU1 N H1 109.47 5.0 +RU3 RU1 N H2 109.47 5.0 +RU3 RU1 N2 H7 109.47 5.0 +RU3 RU1 N2 H8 109.47 5.0 +RU3 RU1 N3 H9 109.47 5.0 +RU3 RU1 N3 H10 109.47 5.0 +RU3 RU N4 H11 109.47 5.0 +RU3 RU N4 H12 109.47 5.0 +RU3 RU N5 H13 109.47 5.0 +RU3 RU N5 H14 109.47 5.0 +RU3 RU O3 C1 109.47 5.0 +RU3 RU N7 H17 109.47 5.0 +RU3 RU N7 H18 109.47 5.0 +RU3 RU N6 H15 109.47 5.0 +RU3 RU N6 H16 109.47 5.0 +RU3 H1 N H2 108.363 3.00 +RU3 O1 C O2 126.756 2.11 +RU3 O1 C H3 116.622 1.74 +RU3 O2 C H3 116.622 1.74 +RU3 O4 C1 O3 126.756 2.11 +RU3 O4 C1 H4 116.622 1.74 +RU3 O3 C1 H4 116.622 1.74 +RU3 H5 N1 H6 108.363 3.00 +RU3 H7 N2 H8 108.363 3.00 +RU3 H9 N3 H10 108.363 3.00 +RU3 H11 N4 H12 108.363 3.00 +RU3 H13 N5 H14 108.363 3.00 +RU3 H15 N6 H16 108.363 3.00 +RU3 H17 N7 H18 108.363 3.00 +RU3 N7 RU O3 90.0 2.856 +RU3 N7 RU O 90.0 2.856 +RU3 N7 RU N4 89.983 1.188 +RU3 N7 RU N5 177.614 1.225 +RU3 N7 RU N6 89.983 1.188 +RU3 O3 RU O 174.974 5.133 +RU3 O3 RU N4 90.0 2.856 +RU3 O3 RU N5 90.0 2.856 +RU3 O3 RU N6 90.0 2.856 +RU3 O RU N4 90.0 2.856 +RU3 O RU N5 90.0 2.856 +RU3 O RU N6 90.0 2.856 +RU3 N4 RU N5 89.983 1.188 +RU3 N4 RU N6 177.614 1.225 +RU3 N5 RU N6 89.983 1.188 +RU3 N RU1 N1 89.983 1.188 +RU3 N RU1 O1 90.0 2.856 +RU3 N RU1 O 90.0 2.856 +RU3 N RU1 N2 177.614 1.225 +RU3 N RU1 N3 89.983 1.188 +RU3 N1 RU1 O1 90.0 2.856 +RU3 N1 RU1 O 90.0 2.856 +RU3 N1 RU1 N2 89.983 1.188 +RU3 N1 RU1 N3 177.614 1.225 +RU3 O1 RU1 O 174.974 5.133 +RU3 O1 RU1 N2 90.0 2.856 +RU3 O1 RU1 N3 90.0 2.856 +RU3 O RU1 N2 90.0 2.856 +RU3 O RU1 N3 90.0 2.856 +RU3 N2 RU1 N3 89.983 1.188 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RU3 plan-1 C 0.020 +RU3 plan-1 H3 0.020 +RU3 plan-1 O1 0.020 +RU3 plan-1 O2 0.020 +RU3 plan-2 C1 0.020 +RU3 plan-2 H4 0.020 +RU3 plan-2 O3 0.020 +RU3 plan-2 O4 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU3 acedrg 290 "dictionary generator" +RU3 acedrg_database 12 "data source" +RU3 rdkit 2019.09.1 "Chemoinformatics tool" +RU3 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RU3 servalcat 0.4.62 'optimization tool' diff --git a/r/RU7.cif b/r/RU7.cif index e46d387a79..22803a3f77 100644 --- a/r/RU7.cif +++ b/r/RU7.cif @@ -7,45 +7,47 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU7 RU7 'PARA-CYMENE RUTHENIUM CHLORIDE ' NON-POLYMER 27 13 . +RU7 RU7 "PARA-CYMENE RUTHENIUM CHLORIDE" NON-POLYMER 26 12 . data_comp_RU7 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU7 CL2 CL CL 0.000 -8.724 11.829 12.328 -RU7 RU1 RU RU 0.000 -8.097 10.201 13.885 -RU7 CL1 CL CL 0.000 -5.803 10.860 13.429 -RU7 C5 C CH1 0.000 -8.866 8.692 15.566 -RU7 H5 H H 0.000 -8.803 8.987 16.623 -RU7 C6 C CH1 0.000 -7.739 8.142 14.939 -RU7 H6 H H 0.000 -6.820 7.987 15.521 -RU7 C3 C CH1 0.000 -9.915 8.973 13.420 -RU7 H3 H H 0.000 -10.717 9.409 12.808 -RU7 C2 C CH1 0.000 -8.794 8.419 12.788 -RU7 H2 H H 0.000 -8.739 8.394 11.691 -RU7 C1 C CT 0.000 -7.700 8.007 13.550 -RU7 C7 C CH3 0.000 -6.490 7.426 12.854 -RU7 H73 H H 0.000 -5.673 8.090 12.960 -RU7 H72 H H 0.000 -6.249 6.493 13.291 -RU7 H71 H H 0.000 -6.708 7.292 11.827 -RU7 C4 C CT 0.000 -9.961 9.113 14.801 -RU7 C8 C CH1 0.000 -11.195 9.679 15.413 -RU7 H8 H H 0.000 -11.843 10.039 14.601 -RU7 C9 C CH3 0.000 -10.940 10.838 16.359 -RU7 H93 H H 0.000 -10.029 11.310 16.099 -RU7 H92 H H 0.000 -11.733 11.535 16.283 -RU7 H91 H H 0.000 -10.881 10.475 17.352 -RU7 C10 C CH3 0.000 -11.931 8.552 16.141 -RU7 H103 H H 0.000 -11.343 8.212 16.954 -RU7 H102 H H 0.000 -12.859 8.911 16.504 -RU7 H101 H H 0.000 -12.102 7.749 15.471 +RU7 RU1 RU1 RU RU 2.00 -8.177 10.148 13.906 +RU7 C10 C10 C CH3 0 -11.965 8.800 16.212 +RU7 C8 C8 C CH1 0 -11.249 9.742 15.230 +RU7 C9 C9 C CH3 0 -11.064 11.145 15.830 +RU7 C4 C4 C CR6 0 -9.948 9.148 14.670 +RU7 C5 C5 C CR16 0 -8.845 8.866 15.502 +RU7 C6 C6 C CR16 0 -7.669 8.327 14.986 +RU7 C3 C3 C CR16 0 -9.829 8.895 13.298 +RU7 C2 C2 C CR16 0 -8.651 8.354 12.777 +RU7 C1 C1 C CR6 0 -7.560 8.074 13.607 +RU7 C7 C7 C CH3 0 -6.291 7.488 13.027 +RU7 CL1 CL1 CL CL -1 -5.883 10.896 13.720 +RU7 CL2 CL2 CL CL -1 -8.702 11.671 12.100 +RU7 H101 H101 H H 0 -11.443 8.717 17.029 +RU7 H102 H102 H H 0 -12.063 7.923 15.805 +RU7 H103 H103 H H 0 -12.846 9.154 16.425 +RU7 H8 H8 H H 0 -11.858 9.849 14.452 +RU7 H91 H91 H H 0 -10.605 11.712 15.187 +RU7 H92 H92 H H 0 -10.533 11.088 16.643 +RU7 H93 H93 H H 0 -11.932 11.532 16.037 +RU7 H5 H5 H H 0 -8.907 9.033 16.429 +RU7 H6 H6 H H 0 -6.941 8.141 15.557 +RU7 H3 H3 H H 0 -10.554 9.077 12.722 +RU7 H2 H2 H H 0 -8.585 8.184 11.851 +RU7 H71 H71 H H 0 -6.512 6.871 12.309 +RU7 H72 H72 H H 0 -5.802 7.009 13.719 +RU7 H73 H73 H H 0 -5.733 8.200 12.675 loop_ _chem_comp_tree.comp_id @@ -53,81 +55,113 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RU7 CL2 n/a RU1 START -RU7 RU1 CL2 C4 . -RU7 CL1 RU1 . . -RU7 C5 RU1 H5 . -RU7 H5 C5 . . -RU7 C6 RU1 H6 . -RU7 H6 C6 . . -RU7 C3 RU1 H3 . -RU7 H3 C3 . . -RU7 C2 RU1 H2 . -RU7 H2 C2 . . -RU7 C1 RU1 C7 . -RU7 C7 C1 H71 . -RU7 H73 C7 . . -RU7 H72 C7 . . -RU7 H71 C7 . . -RU7 C4 RU1 C8 . -RU7 C8 C4 C10 . -RU7 H8 C8 . . -RU7 C9 C8 H91 . -RU7 H93 C9 . . -RU7 H92 C9 . . -RU7 H91 C9 . . -RU7 C10 C8 H101 . -RU7 H103 C10 . . -RU7 H102 C10 . . -RU7 H101 C10 . END -RU7 C4 C5 . ADD -RU7 C4 C3 . ADD -RU7 C5 C6 . ADD -RU7 C6 C1 . ADD -RU7 C3 C2 . ADD -RU7 C2 C1 . ADD +RU7 CL2 n/a RU1 START +RU7 RU1 CL2 C4 . +RU7 CL1 RU1 . . +RU7 C5 RU1 H5 . +RU7 H5 C5 . . +RU7 C6 RU1 H6 . +RU7 H6 C6 . . +RU7 C3 RU1 H3 . +RU7 H3 C3 . . +RU7 C2 RU1 H2 . +RU7 H2 C2 . . +RU7 C1 RU1 C7 . +RU7 C7 C1 H71 . +RU7 H73 C7 . . +RU7 H72 C7 . . +RU7 H71 C7 . . +RU7 C4 RU1 C8 . +RU7 C8 C4 C10 . +RU7 H8 C8 . . +RU7 C9 C8 H91 . +RU7 H93 C9 . . +RU7 H92 C9 . . +RU7 H91 C9 . . +RU7 C10 C8 H101 . +RU7 H103 C10 . . +RU7 H102 C10 . . +RU7 H101 C10 . END +RU7 C4 C5 . ADD +RU7 C4 C3 . ADD +RU7 C5 C6 . ADD +RU7 C6 C1 . ADD +RU7 C3 C2 . ADD +RU7 C2 C1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU7 C10 C(CC[6a]CH)(H)3 +RU7 C8 C(C[6a]C[6a]2)(CH3)2(H) +RU7 C9 C(CC[6a]CH)(H)3 +RU7 C4 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +RU7 C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RU7 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RU7 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RU7 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RU7 C1 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +RU7 C7 C(C[6a]C[6a]2)(H)3 +RU7 CL1 Cl +RU7 CL2 Cl +RU7 H101 H(CCHH) +RU7 H102 H(CCHH) +RU7 H103 H(CCHH) +RU7 H8 H(CC[6a]CC) +RU7 H91 H(CCHH) +RU7 H92 H(CCHH) +RU7 H93 H(CCHH) +RU7 H5 H(C[6a]C[6a]2) +RU7 H6 H(C[6a]C[6a]2) +RU7 H3 H(C[6a]C[6a]2) +RU7 H2 H(C[6a]C[6a]2) +RU7 H71 H(CC[6a]HH) +RU7 H72 H(CC[6a]HH) +RU7 H73 H(CC[6a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU7 C10 C8 single 1.524 0.020 1.524 0.020 -RU7 H101 C10 single 1.089 0.010 0.989 0.005 -RU7 H102 C10 single 1.089 0.010 0.989 0.005 -RU7 H103 C10 single 1.089 0.010 0.989 0.005 -RU7 C9 C8 single 1.524 0.020 1.524 0.020 -RU7 C8 C4 single 1.524 0.020 1.524 0.020 -RU7 H8 C8 single 1.089 0.010 0.989 0.005 -RU7 H91 C9 single 1.089 0.010 0.989 0.005 -RU7 H92 C9 single 1.089 0.010 0.989 0.005 -RU7 H93 C9 single 1.089 0.010 0.989 0.005 -RU7 C4 C5 single 1.524 0.020 1.524 0.020 -RU7 C4 C3 double 1.524 0.020 1.524 0.020 -RU7 C4 RU1 single 2.345 0.020 2.345 0.020 -RU7 C5 C6 double 1.524 0.020 1.524 0.020 -RU7 C5 RU1 single 2.386 0.020 2.386 0.020 -RU7 H5 C5 single 1.089 0.010 0.989 0.005 -RU7 C6 C1 single 1.524 0.020 1.524 0.020 -RU7 C6 RU1 single 2.341 0.020 2.341 0.020 -RU7 H6 C6 single 1.089 0.010 0.989 0.005 -RU7 C3 C2 single 1.524 0.020 1.524 0.020 -RU7 C3 RU1 single 2.243 0.020 2.243 0.020 -RU7 H3 C3 single 1.089 0.010 0.989 0.005 -RU7 C2 C1 double 1.524 0.020 1.524 0.020 -RU7 C2 RU1 single 2.206 0.020 2.206 0.020 -RU7 H2 C2 single 1.089 0.010 0.989 0.005 -RU7 C7 C1 single 1.524 0.020 1.524 0.020 -RU7 C1 RU1 single 2.255 0.020 2.255 0.020 -RU7 H71 C7 single 1.089 0.010 0.989 0.005 -RU7 H72 C7 single 1.089 0.010 0.989 0.005 -RU7 H73 C7 single 1.089 0.010 0.989 0.005 -RU7 CL1 RU1 single 2.430 0.020 2.430 0.020 -RU7 RU1 CL2 single 2.338 0.020 2.338 0.020 +RU7 C4 RU1 SING n 2.18 0.02 2.18 0.02 +RU7 C5 RU1 SING n 2.17 0.02 2.17 0.02 +RU7 C6 RU1 SING n 2.19 0.01 2.19 0.01 +RU7 C3 RU1 SING n 2.19 0.02 2.19 0.02 +RU7 C2 RU1 SING n 2.18 0.01 2.18 0.01 +RU7 C1 RU1 SING n 2.18 0.02 2.18 0.02 +RU7 RU1 CL1 SING n 2.42 0.01 2.42 0.01 +RU7 RU1 CL2 SING n 2.42 0.01 2.42 0.01 +RU7 C10 C8 SINGLE n 1.526 0.0144 1.526 0.0144 +RU7 C8 C9 SINGLE n 1.526 0.0144 1.526 0.0144 +RU7 C8 C4 SINGLE n 1.523 0.0118 1.523 0.0118 +RU7 C4 C5 DOUBLE y 1.387 0.0120 1.387 0.0120 +RU7 C4 C3 SINGLE y 1.387 0.0120 1.387 0.0120 +RU7 C5 C6 SINGLE y 1.384 0.0132 1.384 0.0132 +RU7 C6 C1 DOUBLE y 1.382 0.0140 1.382 0.0140 +RU7 C3 C2 DOUBLE y 1.384 0.0132 1.384 0.0132 +RU7 C2 C1 SINGLE y 1.382 0.0140 1.382 0.0140 +RU7 C1 C7 SINGLE n 1.505 0.0200 1.505 0.0200 +RU7 C10 H101 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C10 H102 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C10 H103 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C8 H8 SINGLE n 1.092 0.0100 0.993 0.0145 +RU7 C9 H91 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C9 H92 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C9 H93 SINGLE n 1.092 0.0100 0.972 0.0148 +RU7 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +RU7 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +RU7 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0143 +RU7 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +RU7 C7 H71 SINGLE n 1.092 0.0100 0.972 0.0144 +RU7 C7 H72 SINGLE n 1.092 0.0100 0.972 0.0144 +RU7 C7 H73 SINGLE n 1.092 0.0100 0.972 0.0144 loop_ _chem_comp_angle.comp_id @@ -136,94 +170,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU7 CL2 RU1 CL1 86.524 3.000 -RU7 CL2 RU1 C5 145.379 3.000 -RU7 CL2 RU1 C6 162.422 3.000 -RU7 CL2 RU1 C3 91.478 3.000 -RU7 CL2 RU1 C2 98.430 3.000 -RU7 CL2 RU1 C1 128.739 3.000 -RU7 CL2 RU1 C4 111.718 3.000 -RU7 CL1 RU1 C5 127.440 3.000 -RU7 CL1 RU1 C6 100.293 3.000 -RU7 C5 RU1 C6 37.602 3.000 -RU7 CL1 RU1 C3 151.033 3.000 -RU7 C5 RU1 C3 62.519 3.000 -RU7 C6 RU1 C3 74.673 3.000 -RU7 CL1 RU1 C2 115.094 3.000 -RU7 C5 RU1 C2 74.788 3.000 -RU7 C6 RU1 C2 63.997 3.000 -RU7 C3 RU1 C2 40.061 3.000 -RU7 CL1 RU1 C1 94.002 3.000 -RU7 C5 RU1 C1 63.003 3.000 -RU7 C6 RU1 C1 38.680 3.000 -RU7 C3 RU1 C1 65.108 3.000 -RU7 C2 RU1 C1 39.940 3.000 -RU7 CL1 RU1 C4 161.748 3.000 -RU7 C5 RU1 C4 37.572 3.000 -RU7 C6 RU1 C4 62.449 3.000 -RU7 C3 RU1 C4 38.727 3.000 -RU7 C2 RU1 C4 64.416 3.000 -RU7 C1 RU1 C4 75.314 3.000 -RU7 RU1 C5 H5 109.500 3.000 -RU7 RU1 C5 C4 69.733 3.000 -RU7 RU1 C5 C6 69.575 3.000 -RU7 C4 C5 C6 111.000 3.000 -RU7 H5 C5 C4 108.340 3.000 -RU7 H5 C5 C6 108.340 3.000 -RU7 RU1 C6 H6 109.500 3.000 -RU7 RU1 C6 C5 72.823 3.000 -RU7 RU1 C6 C1 67.609 3.000 -RU7 C5 C6 C1 111.000 3.000 -RU7 H6 C6 C5 108.340 3.000 -RU7 H6 C6 C1 108.340 3.000 -RU7 RU1 C3 H3 109.500 3.000 -RU7 RU1 C3 C4 74.257 3.000 -RU7 RU1 C3 C2 68.663 3.000 -RU7 C4 C3 C2 111.000 3.000 -RU7 H3 C3 C4 108.340 3.000 -RU7 H3 C3 C2 108.340 3.000 -RU7 RU1 C2 H2 109.500 3.000 -RU7 RU1 C2 C3 71.277 3.000 -RU7 RU1 C2 C1 71.763 3.000 -RU7 C3 C2 C1 111.000 3.000 -RU7 H2 C2 C3 108.340 3.000 -RU7 H2 C2 C1 108.340 3.000 -RU7 RU1 C1 C7 109.500 3.000 -RU7 RU1 C1 C6 73.711 3.000 -RU7 RU1 C1 C2 68.297 3.000 -RU7 C6 C1 C2 111.000 3.000 -RU7 C7 C1 C6 111.000 3.000 -RU7 C7 C1 C2 111.000 3.000 -RU7 C1 C7 H73 109.470 3.000 -RU7 C1 C7 H72 109.470 3.000 -RU7 C1 C7 H71 109.470 3.000 -RU7 H73 C7 H72 109.470 3.000 -RU7 H73 C7 H71 109.470 3.000 -RU7 H72 C7 H71 109.470 3.000 -RU7 RU1 C4 C8 109.500 3.000 -RU7 RU1 C4 C5 72.696 3.000 -RU7 RU1 C4 C3 67.016 3.000 -RU7 C5 C4 C3 111.000 3.000 -RU7 C8 C4 C5 111.000 3.000 -RU7 C8 C4 C3 111.000 3.000 -RU7 C4 C8 H8 108.340 3.000 -RU7 C4 C8 C9 111.000 3.000 -RU7 C4 C8 C10 111.000 3.000 -RU7 H8 C8 C9 108.340 3.000 -RU7 H8 C8 C10 108.340 3.000 -RU7 C9 C8 C10 111.000 3.000 -RU7 C8 C9 H93 109.470 3.000 -RU7 C8 C9 H92 109.470 3.000 -RU7 C8 C9 H91 109.470 3.000 -RU7 H93 C9 H92 109.470 3.000 -RU7 H93 C9 H91 109.470 3.000 -RU7 H92 C9 H91 109.470 3.000 -RU7 C8 C10 H103 109.470 3.000 -RU7 C8 C10 H102 109.470 3.000 -RU7 C8 C10 H101 109.470 3.000 -RU7 H103 C10 H102 109.470 3.000 -RU7 H103 C10 H101 109.470 3.000 -RU7 H102 C10 H101 109.470 3.000 +RU7 C8 C10 H101 109.530 1.50 +RU7 C8 C10 H102 109.530 1.50 +RU7 C8 C10 H103 109.530 1.50 +RU7 H101 C10 H102 109.394 1.50 +RU7 H101 C10 H103 109.394 1.50 +RU7 H102 C10 H103 109.394 1.50 +RU7 C10 C8 C9 110.205 1.68 +RU7 C10 C8 C4 111.981 3.00 +RU7 C10 C8 H8 107.636 1.50 +RU7 C9 C8 C4 111.981 3.00 +RU7 C9 C8 H8 107.636 1.50 +RU7 C4 C8 H8 106.823 3.00 +RU7 C8 C9 H91 109.530 1.50 +RU7 C8 C9 H92 109.530 1.50 +RU7 C8 C9 H93 109.530 1.50 +RU7 H91 C9 H92 109.394 1.50 +RU7 H91 C9 H93 109.394 1.50 +RU7 H92 C9 H93 109.394 1.50 +RU7 C8 C4 C5 121.065 1.83 +RU7 C8 C4 C3 121.065 1.83 +RU7 C5 C4 C3 117.870 1.50 +RU7 C4 C5 C6 120.951 1.50 +RU7 C4 C5 H5 119.452 1.50 +RU7 C6 C5 H5 119.591 1.50 +RU7 C5 C6 C1 121.194 1.50 +RU7 C5 C6 H6 119.528 1.50 +RU7 C1 C6 H6 119.278 1.50 +RU7 C4 C3 C2 120.951 1.50 +RU7 C4 C3 H3 119.452 1.50 +RU7 C2 C3 H3 119.591 1.50 +RU7 C3 C2 C1 121.194 1.50 +RU7 C3 C2 H2 119.528 1.50 +RU7 C1 C2 H2 119.278 1.50 +RU7 C6 C1 C2 117.851 1.50 +RU7 C6 C1 C7 121.074 1.75 +RU7 C2 C1 C7 121.074 1.75 +RU7 C1 C7 H71 109.565 1.50 +RU7 C1 C7 H72 109.565 1.50 +RU7 C1 C7 H73 109.565 1.50 +RU7 H71 C7 H72 109.334 1.91 +RU7 H71 C7 H73 109.334 1.91 +RU7 H72 C7 H73 109.334 1.91 +RU7 C4 RU1 C5 38.136 0.349 +RU7 C4 RU1 C6 68.588 0.57 +RU7 C4 RU1 C3 37.611 0.548 +RU7 C4 RU1 C2 68.069 0.724 +RU7 C4 RU1 C1 80.525 0.635 +RU7 C4 RU1 CL1 159.866 5.853 +RU7 C4 RU1 CL2 111.719 6.948 +RU7 C5 RU1 C6 37.654 0.466 +RU7 C5 RU1 C3 68.451 0.562 +RU7 C5 RU1 C2 80.563 0.801 +RU7 C5 RU1 C1 68.013 0.634 +RU7 C5 RU1 CL1 123.499 8.269 +RU7 C5 RU1 CL2 148.483 8.572 +RU7 C6 RU1 C3 81.344 0.681 +RU7 C6 RU1 C2 68.437 0.676 +RU7 C6 RU1 C1 38.093 0.523 +RU7 C6 RU1 CL1 94.273 4.933 +RU7 C6 RU1 CL2 160.497 6.025 +RU7 C3 RU1 C2 38.026 0.496 +RU7 C3 RU1 C1 68.245 0.52 +RU7 C3 RU1 CL1 149.162 8.646 +RU7 C3 RU1 CL2 89.433 1.882 +RU7 C2 RU1 C1 37.439 0.446 +RU7 C2 RU1 CL1 112.359 7.121 +RU7 C2 RU1 CL2 95.192 5.151 +RU7 C1 RU1 CL1 89.875 2.537 +RU7 C1 RU1 CL2 124.344 8.52 +RU7 CL1 RU1 CL2 87.342 1.223 loop_ _chem_comp_tor.comp_id @@ -235,16 +251,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RU7 var_1 CL2 RU1 C5 C4 15.992 20.000 1 -RU7 var_2 CL2 RU1 C6 C5 -102.564 20.000 1 -RU7 var_3 CL2 RU1 C3 C4 -127.315 20.000 1 -RU7 var_4 CL2 RU1 C2 C3 -81.075 20.000 1 -RU7 var_5 CL2 RU1 C1 C7 72.610 20.000 1 -RU7 var_6 RU1 C1 C7 H71 -92.884 20.000 1 -RU7 var_7 CL2 RU1 C4 C8 -50.656 20.000 1 -RU7 var_8 RU1 C4 C8 C10 -166.824 20.000 1 -RU7 var_9 C4 C8 C9 H91 -94.886 20.000 3 -RU7 var_10 C4 C8 C10 H101 -54.506 20.000 3 +RU7 sp3_sp3_2 H101 C10 C8 C9 -60.000 10.0 3 +RU7 sp3_sp3_10 C10 C8 C9 H91 180.000 10.0 3 +RU7 sp2_sp3_2 C5 C4 C8 C10 -90.000 20.0 6 +RU7 const_sp2_sp2_1 C3 C4 C5 C6 0.000 0.0 1 +RU7 const_sp2_sp2_4 C8 C4 C5 H5 0.000 0.0 1 +RU7 const_21 C2 C3 C4 C5 0.000 0.0 1 +RU7 const_24 H3 C3 C4 C8 0.000 0.0 1 +RU7 const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 +RU7 const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 +RU7 const_sp2_sp2_9 C2 C1 C6 C5 0.000 0.0 1 +RU7 const_12 C7 C1 C6 H6 0.000 0.0 1 +RU7 const_17 C1 C2 C3 C4 0.000 0.0 1 +RU7 const_20 H2 C2 C3 H3 0.000 0.0 1 +RU7 const_13 C6 C1 C2 C3 0.000 0.0 1 +RU7 const_16 C7 C1 C2 H2 0.000 0.0 1 +RU7 sp2_sp3_7 C6 C1 C7 H71 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -254,10 +276,51 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RU7 chir_01 C8 C10 C9 C4 negativ -RU7 chir_02 C4 C8 C5 C3 negativ -RU7 chir_03 C5 C4 C6 RU1 negativ -RU7 chir_04 C6 C5 C1 RU1 negativ -RU7 chir_05 C3 C4 C2 RU1 positiv -RU7 chir_06 C2 C3 C1 RU1 positiv -RU7 chir_07 C1 C6 C2 C7 negativ +RU7 chir_1 C8 C4 C10 C9 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RU7 plan-1 C1 0.020 +RU7 plan-1 C2 0.020 +RU7 plan-1 C3 0.020 +RU7 plan-1 C4 0.020 +RU7 plan-1 C5 0.020 +RU7 plan-1 C6 0.020 +RU7 plan-1 C7 0.020 +RU7 plan-1 C8 0.020 +RU7 plan-1 H2 0.020 +RU7 plan-1 H3 0.020 +RU7 plan-1 H5 0.020 +RU7 plan-1 H6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RU7 ring-1 C4 YES +RU7 ring-1 C5 YES +RU7 ring-1 C6 YES +RU7 ring-1 C3 YES +RU7 ring-1 C2 YES +RU7 ring-1 C1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU7 acedrg 288 "dictionary generator" +RU7 acedrg_database 12 "data source" +RU7 rdkit 2019.09.1 "Chemoinformatics tool" +RU7 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RU7 servalcat 0.4.62 'optimization tool' diff --git a/r/RU8.cif b/r/RU8.cif index 299d22775c..9f424d7bbf 100644 --- a/r/RU8.cif +++ b/r/RU8.cif @@ -7,88 +7,90 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU8 RU8 '"bis(2,2'-bipyridine-kappa~2~N~1~,N~' NON-POLYMER 70 44 . +RU8 RU8 . NON-POLYMER 69 43 . data_comp_RU8 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU8 I1 I I 0.000 0.000 0.000 0.000 -RU8 C49 C CH2 0.000 1.795 0.669 -0.859 -RU8 H49 H H 0.000 2.537 0.828 -0.074 -RU8 H49A H H 0.000 1.618 1.609 -1.386 -RU8 C47 C C 0.000 2.274 -0.303 -1.772 -RU8 O48 O O 0.000 1.553 -1.415 -1.930 -RU8 N46 N NH1 0.000 3.371 -0.075 -2.458 -RU8 HN46 H H 0.000 3.815 0.815 -2.284 -RU8 C05 C CR6 0.000 3.970 -0.846 -3.339 -RU8 C03 C CR16 0.000 5.296 -1.277 -3.054 -RU8 H03 H H 0.000 5.751 -0.957 -2.125 -RU8 C21 C CR66 0.000 3.391 -1.266 -4.582 -RU8 C14 C CR66 0.000 4.108 -2.090 -5.487 -RU8 C11 C CR66 0.000 5.518 -2.544 -5.154 -RU8 C02 C CR66 0.000 6.052 -2.107 -3.924 -RU8 C19 C CR16 0.000 2.102 -0.913 -5.005 -RU8 H19 H H 0.000 1.468 -0.287 -4.390 -RU8 C17 C CR16 0.000 1.651 -1.393 -6.250 -RU8 H17 H H 0.000 0.659 -1.126 -6.590 -RU8 C15 C CR16 0.000 2.399 -2.150 -7.004 -RU8 H15 H H 0.000 2.025 -2.488 -7.962 -RU8 N13 N NR6 0.000 3.585 -2.503 -6.619 -RU8 RU1 RU RU 2.000 4.975 -3.682 -7.659 -RU8 N10 N NR6 0.000 6.187 -3.302 -6.008 -RU8 C08 C CR16 0.000 7.382 -3.710 -5.770 -RU8 H08 H H 0.000 7.898 -4.340 -6.485 -RU8 C06 C CR16 0.000 8.018 -3.330 -4.566 -RU8 H06 H H 0.000 9.029 -3.663 -4.369 -RU8 C01 C CR16 0.000 7.356 -2.527 -3.622 -RU8 H01 H H 0.000 7.836 -2.242 -2.693 -RU8 N33 N NR6 0.000 3.983 -5.281 -6.846 -RU8 C32 C CR16 0.000 4.246 -5.821 -5.726 -RU8 H32 H H 0.000 5.042 -5.430 -5.104 -RU8 C31 C CR16 0.000 3.502 -6.921 -5.304 -RU8 H31 H H 0.000 3.693 -7.378 -4.341 -RU8 C30 C CR16 0.000 2.507 -7.425 -6.140 -RU8 H30 H H 0.000 1.910 -8.276 -5.837 -RU8 C29 C CR16 0.000 2.297 -6.814 -7.369 -RU8 H29 H H 0.000 1.536 -7.175 -8.049 -RU8 C28 C CR6 0.000 3.098 -5.719 -7.700 -RU8 C27 C CR6 0.000 2.937 -5.045 -8.960 -RU8 C26 C CR16 0.000 1.980 -5.449 -9.904 -RU8 H26 H H 0.000 1.335 -6.297 -9.709 -RU8 C25 C CR16 0.000 1.879 -4.732 -11.106 -RU8 H25 H H 0.000 1.146 -5.012 -11.853 -RU8 C24 C CR16 0.000 2.741 -3.643 -11.327 -RU8 H24 H H 0.000 2.694 -3.073 -12.246 -RU8 C23 C CR16 0.000 3.663 -3.317 -10.324 -RU8 H23 H H 0.000 4.317 -2.463 -10.442 -RU8 N22 N NR6 0.000 3.729 -4.046 -9.251 -RU8 N41 N NR6 0.000 5.983 -2.103 -8.526 -RU8 C45 C CR16 0.000 5.702 -0.843 -8.428 -RU8 H45 H H 0.000 4.862 -0.529 -7.822 -RU8 C44 C CR16 0.000 6.474 0.124 -9.099 -RU8 H44 H H 0.000 6.245 1.178 -9.003 -RU8 C43 C CR16 0.000 7.544 -0.306 -9.892 -RU8 H43 H H 0.000 8.167 0.404 -10.422 -RU8 C42 C CR16 0.000 7.782 -1.685 -9.977 -RU8 H42 H H 0.000 8.595 -2.062 -10.585 -RU8 C40 C CR6 0.000 6.957 -2.574 -9.267 -RU8 C39 C CR6 0.000 7.176 -3.985 -9.330 -RU8 N34 N NR6 0.000 6.381 -4.804 -8.670 -RU8 C38 C CR16 0.000 8.214 -4.512 -10.100 -RU8 H38 H H 0.000 8.869 -3.866 -10.671 -RU8 C37 C CR16 0.000 8.382 -5.899 -10.112 -RU8 H37 H H 0.000 9.175 -6.350 -10.696 -RU8 C36 C CR16 0.000 7.518 -6.694 -9.363 -RU8 H36 H H 0.000 7.633 -7.771 -9.354 -RU8 C35 C CR16 0.000 6.505 -6.088 -8.624 -RU8 H35 H H 0.000 5.832 -6.685 -8.021 +RU8 RU1 RU1 RU RU 0.00 -67.317 19.308 -11.068 +RU8 C01 C01 C CR16 0 -67.954 21.403 -15.322 +RU8 C02 C02 C CR66 0 -66.713 21.259 -14.687 +RU8 C03 C03 C CR16 0 -65.521 21.769 -15.250 +RU8 C05 C05 C CR6 0 -64.318 21.611 -14.660 +RU8 C06 C06 C CR16 0 -69.072 20.900 -14.746 +RU8 C08 C08 C CR16 0 -68.952 20.241 -13.516 +RU8 N10 N10 N NRD6 0 -67.804 20.078 -12.873 +RU8 C11 C11 C CR66 0 -66.678 20.584 -13.452 +RU8 N13 N13 N NRD6 0 -65.399 19.779 -11.589 +RU8 C14 C14 C CR66 0 -65.400 20.427 -12.783 +RU8 C15 C15 C CR16 0 -64.239 19.636 -10.969 +RU8 C17 C17 C CR16 0 -63.025 20.109 -11.477 +RU8 C19 C19 C CR16 0 -63.022 20.757 -12.673 +RU8 C21 C21 C CR66 0 -64.224 20.954 -13.377 +RU8 N22 N22 N NRD6 0 -66.680 18.532 -9.241 +RU8 C23 C23 C CR16 0 -66.938 18.949 -7.992 +RU8 C24 C24 C CR16 0 -67.280 18.106 -6.962 +RU8 C25 C25 C CR16 0 -67.347 16.760 -7.217 +RU8 C26 C26 C CR16 0 -67.078 16.299 -8.489 +RU8 C27 C27 C CR6 0 -66.731 17.209 -9.482 +RU8 C28 C28 C CR6 0 -66.433 16.776 -10.876 +RU8 C29 C29 C CR16 0 -65.517 15.766 -11.148 +RU8 C30 C30 C CR16 0 -65.279 15.406 -12.457 +RU8 C31 C31 C CR16 0 -65.943 16.059 -13.465 +RU8 C32 C32 C CR16 0 -66.830 17.054 -13.126 +RU8 N33 N33 N NRD6 0 -67.083 17.427 -11.863 +RU8 N34 N34 N NRD6 0 -69.315 18.883 -10.675 +RU8 C35 C35 C CR16 0 -69.953 17.713 -10.515 +RU8 C36 C36 C CR16 0 -70.930 17.501 -9.572 +RU8 C37 C37 C CR16 0 -71.290 18.546 -8.761 +RU8 C38 C38 C CR16 0 -70.661 19.765 -8.909 +RU8 C39 C39 C CR6 0 -69.683 19.911 -9.887 +RU8 C40 C40 C CR6 0 -68.968 21.202 -10.098 +RU8 N41 N41 N NRD6 0 -67.622 21.149 -10.157 +RU8 C42 C42 C CR16 0 -69.657 22.401 -10.251 +RU8 C43 C43 C CR16 0 -68.948 23.567 -10.444 +RU8 C44 C44 C CR16 0 -67.578 23.520 -10.493 +RU8 C45 C45 C CR16 0 -66.961 22.302 -10.340 +RU8 N46 N46 N NH1 0 -63.155 22.180 -15.267 +RU8 C47 C47 C C 0 -62.802 22.414 -16.569 +RU8 O48 O48 O O 0 -63.461 22.085 -17.550 +RU8 C49 C49 C CH2 0 -61.507 23.159 -16.788 +RU8 I1 I1 I I 0 -59.843 21.872 -16.377 +RU8 H01 H01 H H 0 -68.009 21.850 -16.148 +RU8 H03 H03 H H 0 -65.572 22.212 -16.070 +RU8 H06 H06 H H 0 -69.911 20.990 -15.162 +RU8 H08 H08 H H 0 -69.732 19.893 -13.123 +RU8 H15 H15 H H 0 -64.231 19.190 -10.141 +RU8 H17 H17 H H 0 -62.225 19.980 -10.998 +RU8 H19 H19 H H 0 -62.209 21.074 -13.021 +RU8 H23 H23 H H 0 -66.894 19.876 -7.817 +RU8 H24 H24 H H 0 -67.461 18.446 -6.101 +RU8 H25 H25 H H 0 -67.576 16.155 -6.531 +RU8 H26 H26 H H 0 -67.118 15.376 -8.680 +RU8 H29 H29 H H 0 -65.071 15.325 -10.443 +RU8 H30 H30 H H 0 -64.664 14.720 -12.657 +RU8 H31 H31 H H 0 -65.794 15.833 -14.368 +RU8 H32 H32 H H 0 -67.286 17.504 -13.819 +RU8 H35 H35 H H 0 -69.701 16.993 -11.070 +RU8 H36 H36 H H 0 -71.343 16.657 -9.488 +RU8 H37 H37 H H 0 -71.959 18.433 -8.106 +RU8 H38 H38 H H 0 -70.900 20.494 -8.360 +RU8 H42 H42 H H 0 -70.600 22.417 -10.212 +RU8 H43 H43 H H 0 -69.401 24.388 -10.544 +RU8 H44 H44 H H 0 -67.071 24.304 -10.626 +RU8 H45 H45 H H 0 -66.018 22.268 -10.376 +RU8 HN46 HN46 H H 0 -62.517 22.382 -14.705 +RU8 H49 H49 H H 0 -61.482 23.938 -16.177 +RU8 H49A H49A H H 0 -61.466 23.463 -17.730 loop_ _chem_comp_tree.comp_id @@ -96,175 +98,250 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RU8 I1 n/a C49 START -RU8 C49 I1 C47 . -RU8 H49 C49 . . -RU8 H49A C49 . . -RU8 C47 C49 N46 . -RU8 O48 C47 . . -RU8 N46 C47 C05 . -RU8 HN46 N46 . . -RU8 C05 N46 C21 . -RU8 C03 C05 H03 . -RU8 H03 C03 . . -RU8 C21 C05 C19 . -RU8 C14 C21 C11 . -RU8 C11 C14 C02 . -RU8 C02 C11 . . -RU8 C19 C21 C17 . -RU8 H19 C19 . . -RU8 C17 C19 C15 . -RU8 H17 C17 . . -RU8 C15 C17 N13 . -RU8 H15 C15 . . -RU8 N13 C15 RU1 . -RU8 RU1 N13 N41 . -RU8 N10 RU1 C08 . -RU8 C08 N10 C06 . -RU8 H08 C08 . . -RU8 C06 C08 C01 . -RU8 H06 C06 . . -RU8 C01 C06 H01 . -RU8 H01 C01 . . -RU8 N33 RU1 C28 . -RU8 C32 N33 C31 . -RU8 H32 C32 . . -RU8 C31 C32 C30 . -RU8 H31 C31 . . -RU8 C30 C31 C29 . -RU8 H30 C30 . . -RU8 C29 C30 H29 . -RU8 H29 C29 . . -RU8 C28 N33 C27 . -RU8 C27 C28 N22 . -RU8 C26 C27 C25 . -RU8 H26 C26 . . -RU8 C25 C26 C24 . -RU8 H25 C25 . . -RU8 C24 C25 C23 . -RU8 H24 C24 . . -RU8 C23 C24 H23 . -RU8 H23 C23 . . -RU8 N22 C27 . . -RU8 N41 RU1 C45 . -RU8 C45 N41 C44 . -RU8 H45 C45 . . -RU8 C44 C45 C43 . -RU8 H44 C44 . . -RU8 C43 C44 C42 . -RU8 H43 C43 . . -RU8 C42 C43 C40 . -RU8 H42 C42 . . -RU8 C40 C42 C39 . -RU8 C39 C40 C38 . -RU8 N34 C39 . . -RU8 C38 C39 C37 . -RU8 H38 C38 . . -RU8 C37 C38 C36 . -RU8 H37 C37 . . -RU8 C36 C37 C35 . -RU8 H36 C36 . . -RU8 C35 C36 H35 . -RU8 H35 C35 . END -RU8 C01 C02 . ADD -RU8 C02 C03 . ADD -RU8 N10 C11 . ADD -RU8 RU1 N22 . ADD -RU8 RU1 N34 . ADD -RU8 N13 C14 . ADD -RU8 N22 C23 . ADD -RU8 C28 C29 . ADD -RU8 N34 C35 . ADD -RU8 C40 N41 . ADD +RU8 I1 n/a C49 START +RU8 C49 I1 C47 . +RU8 H49 C49 . . +RU8 H49A C49 . . +RU8 C47 C49 N46 . +RU8 O48 C47 . . +RU8 N46 C47 C05 . +RU8 HN46 N46 . . +RU8 C05 N46 C21 . +RU8 C03 C05 H03 . +RU8 H03 C03 . . +RU8 C21 C05 C19 . +RU8 C14 C21 C11 . +RU8 C11 C14 C02 . +RU8 C02 C11 . . +RU8 C19 C21 C17 . +RU8 H19 C19 . . +RU8 C17 C19 C15 . +RU8 H17 C17 . . +RU8 C15 C17 N13 . +RU8 H15 C15 . . +RU8 N13 C15 RU1 . +RU8 RU1 N13 N41 . +RU8 N10 RU1 C08 . +RU8 C08 N10 C06 . +RU8 H08 C08 . . +RU8 C06 C08 C01 . +RU8 H06 C06 . . +RU8 C01 C06 H01 . +RU8 H01 C01 . . +RU8 N33 RU1 C28 . +RU8 C32 N33 C31 . +RU8 H32 C32 . . +RU8 C31 C32 C30 . +RU8 H31 C31 . . +RU8 C30 C31 C29 . +RU8 H30 C30 . . +RU8 C29 C30 H29 . +RU8 H29 C29 . . +RU8 C28 N33 C27 . +RU8 C27 C28 N22 . +RU8 C26 C27 C25 . +RU8 H26 C26 . . +RU8 C25 C26 C24 . +RU8 H25 C25 . . +RU8 C24 C25 C23 . +RU8 H24 C24 . . +RU8 C23 C24 H23 . +RU8 H23 C23 . . +RU8 N22 C27 . . +RU8 N41 RU1 C45 . +RU8 C45 N41 C44 . +RU8 H45 C45 . . +RU8 C44 C45 C43 . +RU8 H44 C44 . . +RU8 C43 C44 C42 . +RU8 H43 C43 . . +RU8 C42 C43 C40 . +RU8 H42 C42 . . +RU8 C40 C42 C39 . +RU8 C39 C40 C38 . +RU8 N34 C39 . . +RU8 C38 C39 C37 . +RU8 H38 C38 . . +RU8 C37 C38 C36 . +RU8 H37 C37 . . +RU8 C36 C37 C35 . +RU8 H36 C36 . . +RU8 C35 C36 H35 . +RU8 H35 C35 . END +RU8 C01 C02 . ADD +RU8 C02 C03 . ADD +RU8 N10 C11 . ADD +RU8 RU1 N22 . ADD +RU8 RU1 N34 . ADD +RU8 N13 C14 . ADD +RU8 N22 C23 . ADD +RU8 C28 C29 . ADD +RU8 N34 C35 . ADD +RU8 C40 N41 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU8 C01 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RU8 C02 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|H<1>,1|N<2>,1|N<3>,2|C<3>} +RU8 C03 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(H){1|H<1>,1|N<2>,3|C<3>} +RU8 C05 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(NCH){1|H<1>,1|N<2>,3|C<3>} +RU8 C06 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RU8 C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RU8 N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RU8 C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RU8 N13 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RU8 C14 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|N<3>,2|H<1>,4|C<3>} +RU8 C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RU8 C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RU8 C19 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>} +RU8 C21 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|C<3>,2|H<1>} +RU8 N22 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RU8 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RU8 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RU8 C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RU8 C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RU8 C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RU8 C28 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RU8 C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RU8 C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RU8 C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RU8 C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RU8 N33 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RU8 N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RU8 C35 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RU8 C36 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RU8 C37 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RU8 C38 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RU8 C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RU8 C40 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RU8 N41 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RU8 C42 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RU8 C43 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RU8 C44 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RU8 C45 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RU8 N46 N(C[6a]C[6a,6a]C[6a])(CCO)(H) +RU8 C47 C(NC[6a]H)(CHHI)(O) +RU8 O48 O(CCN) +RU8 C49 C(CNO)(H)2(I) +RU8 I1 I(CCHH) +RU8 H01 H(C[6a]C[6a,6a]C[6a]) +RU8 H03 H(C[6a]C[6a,6a]C[6a]) +RU8 H06 H(C[6a]C[6a]2) +RU8 H08 H(C[6a]C[6a]N[6a]) +RU8 H15 H(C[6a]C[6a]N[6a]) +RU8 H17 H(C[6a]C[6a]2) +RU8 H19 H(C[6a]C[6a,6a]C[6a]) +RU8 H23 H(C[6a]C[6a]N[6a]) +RU8 H24 H(C[6a]C[6a]2) +RU8 H25 H(C[6a]C[6a]2) +RU8 H26 H(C[6a]C[6a]2) +RU8 H29 H(C[6a]C[6a]2) +RU8 H30 H(C[6a]C[6a]2) +RU8 H31 H(C[6a]C[6a]2) +RU8 H32 H(C[6a]C[6a]N[6a]) +RU8 H35 H(C[6a]C[6a]N[6a]) +RU8 H36 H(C[6a]C[6a]2) +RU8 H37 H(C[6a]C[6a]2) +RU8 H38 H(C[6a]C[6a]2) +RU8 H42 H(C[6a]C[6a]2) +RU8 H43 H(C[6a]C[6a]2) +RU8 H44 H(C[6a]C[6a]2) +RU8 H45 H(C[6a]C[6a]N[6a]) +RU8 HN46 H(NC[6a]C) +RU8 H49 H(CCHI) +RU8 H49A H(CCHI) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU8 C01 C06 double 1.390 0.020 1.390 0.020 -RU8 C01 C02 single 1.390 0.020 1.390 0.020 -RU8 H01 C01 single 1.082 0.013 0.975 0.010 -RU8 C02 C11 double 1.490 0.020 1.490 0.020 -RU8 C02 C03 single 1.390 0.020 1.390 0.020 -RU8 C03 C05 double 1.390 0.020 1.390 0.020 -RU8 H03 C03 single 1.082 0.013 0.975 0.010 -RU8 C21 C05 single 1.490 0.020 1.490 0.020 -RU8 C06 C08 single 1.390 0.020 1.390 0.020 -RU8 H06 C06 single 1.082 0.013 0.975 0.010 -RU8 C08 N10 double 1.337 0.020 1.337 0.020 -RU8 H08 C08 single 1.082 0.013 0.975 0.010 -RU8 N10 RU1 single 2.083 0.020 2.083 0.020 -RU8 N10 C11 single 1.410 0.020 1.410 0.020 -RU8 C11 C14 single 1.490 0.020 1.490 0.020 -RU8 RU1 N34 single 2.064 0.020 2.064 0.020 -RU8 N41 RU1 single 2.064 0.020 2.064 0.020 -RU8 RU1 N22 single 2.055 0.020 2.055 0.020 -RU8 RU1 N13 single 2.098 0.020 2.098 0.020 -RU8 N13 C15 double 1.337 0.020 1.337 0.020 -RU8 N13 C14 single 1.410 0.020 1.410 0.020 -RU8 H15 C15 single 1.082 0.013 0.975 0.010 -RU8 C15 C17 single 1.390 0.020 1.390 0.020 -RU8 H17 C17 single 1.082 0.013 0.975 0.010 -RU8 C17 C19 double 1.390 0.020 1.390 0.020 -RU8 H19 C19 single 1.082 0.013 0.975 0.010 -RU8 C14 C21 double 1.490 0.020 1.490 0.020 -RU8 C19 C21 single 1.390 0.020 1.390 0.020 -RU8 N22 C23 single 1.337 0.020 1.337 0.020 -RU8 C23 C24 double 1.390 0.020 1.390 0.020 -RU8 H23 C23 single 1.082 0.013 0.975 0.010 -RU8 H24 C24 single 1.082 0.013 0.975 0.010 -RU8 C24 C25 single 1.390 0.020 1.390 0.020 -RU8 H25 C25 single 1.082 0.013 0.975 0.010 -RU8 C25 C26 double 1.390 0.020 1.390 0.020 -RU8 H26 C26 single 1.082 0.013 0.975 0.010 -RU8 N22 C27 double 1.337 0.020 1.337 0.020 -RU8 C26 C27 single 1.390 0.020 1.390 0.020 -RU8 C27 C28 single 1.487 0.020 1.487 0.020 -RU8 C28 C29 single 1.390 0.020 1.390 0.020 -RU8 H29 C29 single 1.082 0.013 0.975 0.010 -RU8 C29 C30 double 1.390 0.020 1.390 0.020 -RU8 H30 C30 single 1.082 0.013 0.975 0.010 -RU8 C30 C31 single 1.390 0.020 1.390 0.020 -RU8 C31 C32 double 1.390 0.020 1.390 0.020 -RU8 H31 C31 single 1.082 0.013 0.975 0.010 -RU8 C32 N33 single 1.337 0.020 1.337 0.020 -RU8 H32 C32 single 1.082 0.013 0.975 0.010 -RU8 N33 RU1 single 2.050 0.020 2.050 0.020 -RU8 C28 N33 double 1.337 0.020 1.337 0.020 -RU8 N34 C39 single 1.410 0.020 1.410 0.020 -RU8 N34 C35 double 1.337 0.020 1.337 0.020 -RU8 C35 C36 single 1.390 0.020 1.390 0.020 -RU8 H35 C35 single 1.082 0.013 0.975 0.010 -RU8 C36 C37 double 1.390 0.020 1.390 0.020 -RU8 H36 C36 single 1.082 0.013 0.975 0.010 -RU8 C37 C38 single 1.390 0.020 1.390 0.020 -RU8 H37 C37 single 1.082 0.013 0.975 0.010 -RU8 H38 C38 single 1.082 0.013 0.975 0.010 -RU8 C38 C39 double 1.390 0.020 1.390 0.020 -RU8 C39 C40 single 1.487 0.020 1.487 0.020 -RU8 C40 C42 single 1.390 0.020 1.390 0.020 -RU8 C40 N41 double 1.337 0.020 1.337 0.020 -RU8 C45 N41 single 1.337 0.020 1.337 0.020 -RU8 C42 C43 double 1.390 0.020 1.390 0.020 -RU8 H42 C42 single 1.082 0.013 0.975 0.010 -RU8 H43 C43 single 1.082 0.013 0.975 0.010 -RU8 C43 C44 single 1.390 0.020 1.390 0.020 -RU8 H44 C44 single 1.082 0.013 0.975 0.010 -RU8 C44 C45 double 1.390 0.020 1.390 0.020 -RU8 H45 C45 single 1.082 0.013 0.975 0.010 -RU8 C05 N46 single 1.350 0.020 1.350 0.020 -RU8 HN46 N46 single 1.016 0.010 0.899 0.007 -RU8 N46 C47 single 1.330 0.020 1.330 0.020 -RU8 O48 C47 double 1.220 0.020 1.220 0.020 -RU8 C47 C49 single 1.510 0.020 1.510 0.020 -RU8 C49 I1 single 2.162 0.020 2.162 0.020 -RU8 H49 C49 single 1.089 0.010 0.989 0.005 -RU8 H49A C49 single 1.089 0.010 0.989 0.005 +RU8 N10 RU1 SING n 2.07 0.06 2.07 0.06 +RU8 RU1 N34 SING n 2.07 0.06 2.07 0.06 +RU8 RU1 N41 SING n 2.07 0.06 2.07 0.06 +RU8 RU1 N22 SING n 2.07 0.06 2.07 0.06 +RU8 N13 RU1 SING n 2.07 0.06 2.07 0.06 +RU8 N33 RU1 SING n 2.07 0.06 2.07 0.06 +RU8 C01 C06 DOUBLE y 1.357 0.0130 1.357 0.0130 +RU8 C01 C02 SINGLE y 1.402 0.0100 1.402 0.0100 +RU8 C02 C11 DOUBLE y 1.408 0.0100 1.408 0.0100 +RU8 C02 C03 SINGLE y 1.416 0.0116 1.416 0.0116 +RU8 C03 C05 DOUBLE y 1.345 0.0107 1.345 0.0107 +RU8 C05 C21 SINGLE y 1.434 0.0100 1.434 0.0100 +RU8 C06 C08 SINGLE y 1.402 0.0103 1.402 0.0103 +RU8 C08 N10 DOUBLE y 1.325 0.0104 1.325 0.0104 +RU8 N10 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +RU8 C11 C14 SINGLE y 1.448 0.0100 1.448 0.0100 +RU8 N13 C15 SINGLE y 1.325 0.0104 1.325 0.0104 +RU8 N13 C14 DOUBLE y 1.355 0.0100 1.355 0.0100 +RU8 C15 C17 DOUBLE y 1.402 0.0103 1.402 0.0103 +RU8 C17 C19 SINGLE y 1.362 0.0100 1.362 0.0100 +RU8 C14 C21 SINGLE y 1.414 0.0100 1.414 0.0100 +RU8 C19 C21 DOUBLE y 1.400 0.0100 1.400 0.0100 +RU8 N22 C23 DOUBLE y 1.341 0.0174 1.341 0.0174 +RU8 C23 C24 SINGLE y 1.376 0.0147 1.376 0.0147 +RU8 C24 C25 DOUBLE y 1.373 0.0140 1.373 0.0140 +RU8 C25 C26 SINGLE y 1.379 0.0146 1.379 0.0146 +RU8 N22 C27 SINGLE y 1.344 0.0153 1.344 0.0153 +RU8 C26 C27 DOUBLE y 1.384 0.0155 1.384 0.0155 +RU8 C27 C28 SINGLE n 1.483 0.0121 1.483 0.0121 +RU8 C28 C29 DOUBLE y 1.384 0.0155 1.384 0.0155 +RU8 C29 C30 SINGLE y 1.379 0.0146 1.379 0.0146 +RU8 C30 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +RU8 C31 C32 SINGLE y 1.376 0.0147 1.376 0.0147 +RU8 C32 N33 DOUBLE y 1.341 0.0174 1.341 0.0174 +RU8 C28 N33 SINGLE y 1.344 0.0153 1.344 0.0153 +RU8 N34 C39 DOUBLE y 1.344 0.0153 1.344 0.0153 +RU8 N34 C35 SINGLE y 1.341 0.0174 1.341 0.0174 +RU8 C35 C36 DOUBLE y 1.376 0.0147 1.376 0.0147 +RU8 C36 C37 SINGLE y 1.373 0.0140 1.373 0.0140 +RU8 C37 C38 DOUBLE y 1.379 0.0146 1.379 0.0146 +RU8 C38 C39 SINGLE y 1.384 0.0155 1.384 0.0155 +RU8 C39 C40 SINGLE n 1.483 0.0121 1.483 0.0121 +RU8 C40 C42 SINGLE y 1.384 0.0155 1.384 0.0155 +RU8 C40 N41 DOUBLE y 1.344 0.0153 1.344 0.0153 +RU8 N41 C45 SINGLE y 1.341 0.0174 1.341 0.0174 +RU8 C42 C43 DOUBLE y 1.379 0.0146 1.379 0.0146 +RU8 C43 C44 SINGLE y 1.373 0.0140 1.373 0.0140 +RU8 C44 C45 DOUBLE y 1.376 0.0147 1.376 0.0147 +RU8 C05 N46 SINGLE n 1.419 0.0100 1.419 0.0100 +RU8 N46 C47 SINGLE n 1.353 0.0137 1.353 0.0137 +RU8 C47 O48 DOUBLE n 1.225 0.0160 1.225 0.0160 +RU8 C47 C49 SINGLE n 1.502 0.0168 1.502 0.0168 +RU8 C49 I1 SINGLE n 2.143 0.0152 2.143 0.0152 +RU8 C01 H01 SINGLE n 1.085 0.0150 0.941 0.0175 +RU8 C03 H03 SINGLE n 1.085 0.0150 0.934 0.0100 +RU8 C06 H06 SINGLE n 1.085 0.0150 0.941 0.0183 +RU8 C08 H08 SINGLE n 1.085 0.0150 0.942 0.0200 +RU8 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0200 +RU8 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0183 +RU8 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0160 +RU8 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C24 H24 SINGLE n 1.085 0.0150 0.943 0.0187 +RU8 C25 H25 SINGLE n 1.085 0.0150 0.943 0.0195 +RU8 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C30 H30 SINGLE n 1.085 0.0150 0.943 0.0195 +RU8 C31 H31 SINGLE n 1.085 0.0150 0.943 0.0187 +RU8 C32 H32 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C35 H35 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C36 H36 SINGLE n 1.085 0.0150 0.943 0.0187 +RU8 C37 H37 SINGLE n 1.085 0.0150 0.943 0.0195 +RU8 C38 H38 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C42 H42 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 C43 H43 SINGLE n 1.085 0.0150 0.943 0.0195 +RU8 C44 H44 SINGLE n 1.085 0.0150 0.943 0.0187 +RU8 C45 H45 SINGLE n 1.085 0.0150 0.944 0.0200 +RU8 N46 HN46 SINGLE n 1.013 0.0120 0.879 0.0200 +RU8 C49 H49 SINGLE n 1.092 0.0100 0.990 0.0200 +RU8 C49 H49A SINGLE n 1.092 0.0100 0.990 0.0200 loop_ _chem_comp_angle.comp_id @@ -273,147 +350,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU8 I1 C49 H49 109.500 3.000 -RU8 I1 C49 H49A 109.500 3.000 -RU8 I1 C49 C47 109.500 3.000 -RU8 H49 C49 H49A 107.900 3.000 -RU8 H49 C49 C47 109.470 3.000 -RU8 H49A C49 C47 109.470 3.000 -RU8 C49 C47 O48 120.500 3.000 -RU8 C49 C47 N46 116.500 3.000 -RU8 O48 C47 N46 123.000 3.000 -RU8 C47 N46 HN46 120.000 3.000 -RU8 C47 N46 C05 120.000 3.000 -RU8 HN46 N46 C05 120.000 3.000 -RU8 N46 C05 C03 120.000 3.000 -RU8 N46 C05 C21 120.000 3.000 -RU8 C03 C05 C21 120.000 3.000 -RU8 C05 C03 H03 120.000 3.000 -RU8 C05 C03 C02 120.000 3.000 -RU8 H03 C03 C02 120.000 3.000 -RU8 C05 C21 C14 120.000 3.000 -RU8 C05 C21 C19 120.000 3.000 -RU8 C14 C21 C19 120.000 3.000 -RU8 C21 C14 C11 120.000 3.000 -RU8 C21 C14 N13 120.000 3.000 -RU8 C11 C14 N13 120.000 3.000 -RU8 C14 C11 C02 120.000 3.000 -RU8 C14 C11 N10 120.000 3.000 -RU8 C02 C11 N10 120.000 3.000 -RU8 C11 C02 C01 120.000 3.000 -RU8 C11 C02 C03 120.000 3.000 -RU8 C01 C02 C03 120.000 3.000 -RU8 C21 C19 H19 120.000 3.000 -RU8 C21 C19 C17 120.000 3.000 -RU8 H19 C19 C17 120.000 3.000 -RU8 C19 C17 H17 120.000 3.000 -RU8 C19 C17 C15 120.000 3.000 -RU8 H17 C17 C15 120.000 3.000 -RU8 C17 C15 H15 120.000 3.000 -RU8 C17 C15 N13 120.000 3.000 -RU8 H15 C15 N13 120.000 3.000 -RU8 C15 N13 RU1 120.000 3.000 -RU8 C15 N13 C14 120.000 3.000 -RU8 RU1 N13 C14 120.000 3.000 -RU8 N13 RU1 N10 90.000 3.000 -RU8 N13 RU1 N33 90.000 3.000 -RU8 N13 RU1 N41 90.000 3.000 -RU8 N13 RU1 N22 90.000 3.000 -RU8 N13 RU1 N34 180.000 3.000 -RU8 N10 RU1 N33 90.000 3.000 -RU8 N10 RU1 N41 90.000 3.000 -RU8 N33 RU1 N41 180.000 3.000 -RU8 N22 RU1 N34 90.000 3.000 -RU8 N10 RU1 N22 180.000 3.000 -RU8 N33 RU1 N22 90.000 3.000 -RU8 N41 RU1 N22 90.000 3.000 -RU8 N10 RU1 N34 90.000 3.000 -RU8 N33 RU1 N34 90.000 3.000 -RU8 N41 RU1 N34 90.000 3.000 -RU8 RU1 N10 C08 120.000 3.000 -RU8 RU1 N10 C11 120.000 3.000 -RU8 C08 N10 C11 120.000 3.000 -RU8 N10 C08 H08 120.000 3.000 -RU8 N10 C08 C06 120.000 3.000 -RU8 H08 C08 C06 120.000 3.000 -RU8 C08 C06 H06 120.000 3.000 -RU8 C08 C06 C01 120.000 3.000 -RU8 H06 C06 C01 120.000 3.000 -RU8 C06 C01 H01 120.000 3.000 -RU8 C06 C01 C02 120.000 3.000 -RU8 H01 C01 C02 120.000 3.000 -RU8 RU1 N33 C32 120.000 3.000 -RU8 RU1 N33 C28 120.000 3.000 -RU8 C32 N33 C28 120.000 3.000 -RU8 N33 C32 H32 120.000 3.000 -RU8 N33 C32 C31 120.000 3.000 -RU8 H32 C32 C31 120.000 3.000 -RU8 C32 C31 H31 120.000 3.000 -RU8 C32 C31 C30 120.000 3.000 -RU8 H31 C31 C30 120.000 3.000 -RU8 C31 C30 H30 120.000 3.000 -RU8 C31 C30 C29 120.000 3.000 -RU8 H30 C30 C29 120.000 3.000 -RU8 C30 C29 H29 120.000 3.000 -RU8 C30 C29 C28 120.000 3.000 -RU8 H29 C29 C28 120.000 3.000 -RU8 N33 C28 C27 120.000 3.000 -RU8 N33 C28 C29 120.000 3.000 -RU8 C27 C28 C29 120.000 3.000 -RU8 C28 C27 C26 120.000 3.000 -RU8 C28 C27 N22 120.000 3.000 -RU8 C26 C27 N22 120.000 3.000 -RU8 C27 C26 H26 120.000 3.000 -RU8 C27 C26 C25 120.000 3.000 -RU8 H26 C26 C25 120.000 3.000 -RU8 C26 C25 H25 120.000 3.000 -RU8 C26 C25 C24 120.000 3.000 -RU8 H25 C25 C24 120.000 3.000 -RU8 C25 C24 H24 120.000 3.000 -RU8 C25 C24 C23 120.000 3.000 -RU8 H24 C24 C23 120.000 3.000 -RU8 C24 C23 H23 120.000 3.000 -RU8 C24 C23 N22 120.000 3.000 -RU8 H23 C23 N22 120.000 3.000 -RU8 C27 N22 RU1 120.000 3.000 -RU8 C27 N22 C23 120.000 3.000 -RU8 RU1 N22 C23 120.000 3.000 -RU8 RU1 N41 C45 120.000 3.000 -RU8 RU1 N41 C40 120.000 3.000 -RU8 C45 N41 C40 120.000 3.000 -RU8 N41 C45 H45 120.000 3.000 -RU8 N41 C45 C44 120.000 3.000 -RU8 H45 C45 C44 120.000 3.000 -RU8 C45 C44 H44 120.000 3.000 -RU8 C45 C44 C43 120.000 3.000 -RU8 H44 C44 C43 120.000 3.000 -RU8 C44 C43 H43 120.000 3.000 -RU8 C44 C43 C42 120.000 3.000 -RU8 H43 C43 C42 120.000 3.000 -RU8 C43 C42 H42 120.000 3.000 -RU8 C43 C42 C40 120.000 3.000 -RU8 H42 C42 C40 120.000 3.000 -RU8 C42 C40 C39 120.000 3.000 -RU8 C42 C40 N41 120.000 3.000 -RU8 C39 C40 N41 120.000 3.000 -RU8 C40 C39 N34 120.000 3.000 -RU8 C40 C39 C38 120.000 3.000 -RU8 N34 C39 C38 120.000 3.000 -RU8 C39 N34 RU1 120.000 3.000 -RU8 C39 N34 C35 120.000 3.000 -RU8 RU1 N34 C35 120.000 3.000 -RU8 C39 C38 H38 120.000 3.000 -RU8 C39 C38 C37 120.000 3.000 -RU8 H38 C38 C37 120.000 3.000 -RU8 C38 C37 H37 120.000 3.000 -RU8 C38 C37 C36 120.000 3.000 -RU8 H37 C37 C36 120.000 3.000 -RU8 C37 C36 H36 120.000 3.000 -RU8 C37 C36 C35 120.000 3.000 -RU8 H36 C36 C35 120.000 3.000 -RU8 C36 C35 H35 120.000 3.000 -RU8 C36 C35 N34 120.000 3.000 -RU8 H35 C35 N34 120.000 3.000 +RU8 C06 C01 C02 119.906 1.50 +RU8 C06 C01 H01 120.215 1.50 +RU8 C02 C01 H01 119.879 1.50 +RU8 C01 C02 C11 117.387 1.50 +RU8 C01 C02 C03 122.691 1.50 +RU8 C11 C02 C03 119.922 1.50 +RU8 C02 C03 C05 120.795 1.92 +RU8 C02 C03 H03 119.645 1.50 +RU8 C05 C03 H03 119.560 1.50 +RU8 C03 C05 C21 120.994 1.50 +RU8 C03 C05 N46 120.451 1.50 +RU8 C21 C05 N46 118.555 2.09 +RU8 C01 C06 C08 118.847 1.50 +RU8 C01 C06 H06 120.684 1.50 +RU8 C08 C06 H06 120.469 1.50 +RU8 C06 C08 N10 124.025 1.50 +RU8 C06 C08 H08 118.192 1.50 +RU8 N10 C08 H08 117.783 1.50 +RU8 C08 N10 C11 117.541 1.50 +RU8 C02 C11 N10 122.294 1.50 +RU8 C02 C11 C14 119.099 1.50 +RU8 N10 C11 C14 118.606 1.50 +RU8 C15 N13 C14 117.519 1.50 +RU8 C11 C14 N13 117.415 1.50 +RU8 C11 C14 C21 119.808 1.50 +RU8 N13 C14 C21 122.777 1.50 +RU8 N13 C15 C17 124.003 1.50 +RU8 N13 C15 H15 117.794 1.50 +RU8 C17 C15 H15 118.203 1.50 +RU8 C15 C17 C19 118.825 1.50 +RU8 C15 C17 H17 120.480 1.50 +RU8 C19 C17 H17 120.695 1.50 +RU8 C17 C19 C21 119.527 1.50 +RU8 C17 C19 H19 120.247 1.50 +RU8 C21 C19 H19 120.225 1.50 +RU8 C05 C21 C14 119.382 1.50 +RU8 C05 C21 C19 123.269 2.12 +RU8 C14 C21 C19 117.349 1.50 +RU8 C23 N22 C27 117.421 1.50 +RU8 N22 C23 C24 123.665 1.50 +RU8 N22 C23 H23 117.868 1.86 +RU8 C24 C23 H23 118.470 1.50 +RU8 C23 C24 C25 118.494 1.50 +RU8 C23 C24 H24 120.683 1.50 +RU8 C25 C24 H24 120.818 1.50 +RU8 C24 C25 C26 119.277 1.50 +RU8 C24 C25 H25 120.455 1.50 +RU8 C26 C25 H25 120.268 1.50 +RU8 C25 C26 C27 119.060 1.50 +RU8 C25 C26 H26 120.573 1.50 +RU8 C27 C26 H26 120.367 1.50 +RU8 N22 C27 C26 122.085 1.50 +RU8 N22 C27 C28 116.581 1.50 +RU8 C26 C27 C28 121.334 1.50 +RU8 C27 C28 C29 121.334 1.50 +RU8 C27 C28 N33 116.581 1.50 +RU8 C29 C28 N33 122.085 1.50 +RU8 C28 C29 C30 119.060 1.50 +RU8 C28 C29 H29 120.367 1.50 +RU8 C30 C29 H29 120.573 1.50 +RU8 C29 C30 C31 119.277 1.50 +RU8 C29 C30 H30 120.268 1.50 +RU8 C31 C30 H30 120.455 1.50 +RU8 C30 C31 C32 118.494 1.50 +RU8 C30 C31 H31 120.818 1.50 +RU8 C32 C31 H31 120.683 1.50 +RU8 C31 C32 N33 123.665 1.50 +RU8 C31 C32 H32 118.470 1.50 +RU8 N33 C32 H32 117.868 1.86 +RU8 C32 N33 C28 117.421 1.50 +RU8 C39 N34 C35 117.421 1.50 +RU8 N34 C35 C36 123.665 1.50 +RU8 N34 C35 H35 117.868 1.86 +RU8 C36 C35 H35 118.470 1.50 +RU8 C35 C36 C37 118.494 1.50 +RU8 C35 C36 H36 120.683 1.50 +RU8 C37 C36 H36 120.818 1.50 +RU8 C36 C37 C38 119.277 1.50 +RU8 C36 C37 H37 120.455 1.50 +RU8 C38 C37 H37 120.268 1.50 +RU8 C37 C38 C39 119.060 1.50 +RU8 C37 C38 H38 120.573 1.50 +RU8 C39 C38 H38 120.367 1.50 +RU8 N34 C39 C38 122.085 1.50 +RU8 N34 C39 C40 116.581 1.50 +RU8 C38 C39 C40 121.334 1.50 +RU8 C39 C40 C42 121.334 1.50 +RU8 C39 C40 N41 116.581 1.50 +RU8 C42 C40 N41 122.085 1.50 +RU8 C40 N41 C45 117.421 1.50 +RU8 C40 C42 C43 119.060 1.50 +RU8 C40 C42 H42 120.367 1.50 +RU8 C43 C42 H42 120.573 1.50 +RU8 C42 C43 C44 119.277 1.50 +RU8 C42 C43 H43 120.268 1.50 +RU8 C44 C43 H43 120.455 1.50 +RU8 C43 C44 C45 118.494 1.50 +RU8 C43 C44 H44 120.818 1.50 +RU8 C45 C44 H44 120.683 1.50 +RU8 N41 C45 C44 123.665 1.50 +RU8 N41 C45 H45 117.868 1.86 +RU8 C44 C45 H45 118.470 1.50 +RU8 C05 N46 C47 127.347 3.00 +RU8 C05 N46 HN46 116.028 3.00 +RU8 C47 N46 HN46 116.625 3.00 +RU8 N46 C47 O48 123.665 1.98 +RU8 N46 C47 C49 115.199 1.50 +RU8 O48 C47 C49 121.136 3.00 +RU8 C47 C49 I1 109.948 3.00 +RU8 C47 C49 H49 108.571 3.00 +RU8 C47 C49 H49A 108.571 3.00 +RU8 I1 C49 H49 109.598 1.50 +RU8 I1 C49 H49A 109.598 1.50 +RU8 H49 C49 H49A 110.394 3.00 +RU8 N10 RU1 N33 90.003 2.689 +RU8 N10 RU1 N34 90.003 2.689 +RU8 N10 RU1 N13 90.003 2.689 +RU8 N10 RU1 N41 90.003 2.689 +RU8 N10 RU1 N22 180.0 3.121 +RU8 N33 RU1 N34 90.003 2.689 +RU8 N33 RU1 N13 90.003 2.689 +RU8 N33 RU1 N41 180.0 3.121 +RU8 N33 RU1 N22 90.003 2.689 +RU8 N34 RU1 N13 180.0 3.121 +RU8 N34 RU1 N41 90.003 2.689 +RU8 N34 RU1 N22 90.003 2.689 +RU8 N13 RU1 N41 90.003 2.689 +RU8 N13 RU1 N22 90.003 2.689 +RU8 N41 RU1 N22 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -425,150 +490,237 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RU8 var_1 I1 C49 C47 N46 178.054 20.000 3 -RU8 CONST_1 C49 C47 N46 C05 180.000 0.000 0 -RU8 var_2 C47 N46 C05 C21 62.741 20.000 1 -RU8 CONST_2 N46 C05 C03 C02 180.000 0.000 0 -RU8 CONST_3 N46 C05 C21 C19 0.000 0.000 0 -RU8 CONST_4 C05 C21 C14 C11 0.000 0.000 0 -RU8 CONST_5 C21 C14 C11 C02 0.000 0.000 0 -RU8 CONST_6 C14 C11 C02 C01 180.000 0.000 0 -RU8 CONST_7 C11 C02 C03 C05 0.000 0.000 0 -RU8 CONST_8 C05 C21 C19 C17 180.000 0.000 0 -RU8 CONST_9 C21 C19 C17 C15 0.000 0.000 0 -RU8 CONST_10 C19 C17 C15 N13 0.000 0.000 0 -RU8 CONST_11 C17 C15 N13 RU1 180.000 0.000 0 -RU8 CONST_12 C15 N13 C14 C21 0.000 0.000 0 -RU8 var_3 C14 N13 RU1 N10 0.000 20.000 1 -RU8 var_4 C27 N22 RU1 N33 0.000 20.000 1 -RU8 var_5 C39 N34 RU1 N41 0.000 20.000 1 -RU8 CONST_13 C11 N10 RU1 N13 0.000 0.000 0 -RU8 CONST_14 RU1 N10 C11 C14 0.000 0.000 0 -RU8 CONST_15 RU1 N10 C08 C06 180.000 0.000 0 -RU8 CONST_16 N10 C08 C06 C01 0.000 0.000 0 -RU8 CONST_17 C08 C06 C01 C02 0.000 0.000 0 -RU8 CONST_18 C06 C01 C02 C11 0.000 0.000 0 -RU8 var_6 C28 N33 RU1 N22 0.000 20.000 1 -RU8 CONST_19 RU1 N33 C32 C31 180.000 0.000 0 -RU8 CONST_20 N33 C32 C31 C30 0.000 0.000 0 -RU8 CONST_21 C32 C31 C30 C29 0.000 0.000 0 -RU8 CONST_22 C31 C30 C29 C28 0.000 0.000 0 -RU8 CONST_23 RU1 N33 C28 C27 0.000 0.000 0 -RU8 CONST_24 N33 C28 C29 C30 0.000 0.000 0 -RU8 CONST_25 N33 C28 C27 N22 0.000 0.000 0 -RU8 CONST_26 C28 C27 C26 C25 180.000 0.000 0 -RU8 CONST_27 C27 C26 C25 C24 0.000 0.000 0 -RU8 CONST_28 C26 C25 C24 C23 0.000 0.000 0 -RU8 CONST_29 C25 C24 C23 N22 0.000 0.000 0 -RU8 CONST_30 C28 C27 N22 RU1 0.000 0.000 0 -RU8 CONST_31 C27 N22 C23 C24 0.000 0.000 0 -RU8 var_7 C40 N41 RU1 N34 0.000 20.000 1 -RU8 CONST_32 RU1 N41 C45 C44 180.000 0.000 0 -RU8 CONST_33 N41 C45 C44 C43 0.000 0.000 0 -RU8 CONST_34 C45 C44 C43 C42 0.000 0.000 0 -RU8 CONST_35 C44 C43 C42 C40 0.000 0.000 0 -RU8 CONST_36 C43 C42 C40 C39 180.000 0.000 0 -RU8 CONST_37 C42 C40 N41 RU1 180.000 0.000 0 -RU8 CONST_38 C42 C40 C39 C38 0.000 0.000 0 -RU8 CONST_39 C40 C39 N34 RU1 0.000 0.000 0 -RU8 CONST_40 C39 N34 C35 C36 0.000 0.000 0 -RU8 CONST_41 C40 C39 C38 C37 180.000 0.000 0 -RU8 CONST_42 C39 C38 C37 C36 0.000 0.000 0 -RU8 CONST_43 C38 C37 C36 C35 0.000 0.000 0 -RU8 CONST_44 C37 C36 C35 N34 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RU8 chir_01 RU1 N13 N34 N33 cross4 N10 N41 N22 . . +RU8 const_119 C06 C01 C02 C11 0.000 0.0 1 +RU8 const_122 H01 C01 C02 C03 0.000 0.0 1 +RU8 const_sp2_sp2_1 C02 C01 C06 C08 0.000 0.0 1 +RU8 const_sp2_sp2_4 H01 C01 C06 H06 0.000 0.0 1 +RU8 const_35 N13 C15 C17 C19 0.000 0.0 1 +RU8 const_38 H15 C15 C17 H17 0.000 0.0 1 +RU8 const_39 C15 C17 C19 C21 0.000 0.0 1 +RU8 const_42 H17 C17 C19 H19 0.000 0.0 1 +RU8 const_43 C17 C19 C21 C14 0.000 0.0 1 +RU8 const_46 H19 C19 C21 C05 0.000 0.0 1 +RU8 const_47 C24 C23 N22 C27 0.000 0.0 1 +RU8 const_129 C26 C27 N22 C23 0.000 0.0 1 +RU8 const_49 N22 C23 C24 C25 0.000 0.0 1 +RU8 const_52 H23 C23 C24 H24 0.000 0.0 1 +RU8 const_53 C23 C24 C25 C26 0.000 0.0 1 +RU8 const_56 H24 C24 C25 H25 0.000 0.0 1 +RU8 const_57 C24 C25 C26 C27 0.000 0.0 1 +RU8 const_60 H25 C25 C26 H26 0.000 0.0 1 +RU8 const_61 C25 C26 C27 N22 0.000 0.0 1 +RU8 const_64 H26 C26 C27 C28 0.000 0.0 1 +RU8 sp2_sp2_131 C26 C27 C28 C29 180.000 5.0 2 +RU8 sp2_sp2_134 N22 C27 C28 N33 180.000 5.0 2 +RU8 const_123 C11 C02 C03 C05 0.000 0.0 1 +RU8 const_126 C01 C02 C03 H03 0.000 0.0 1 +RU8 const_13 C01 C02 C11 N10 0.000 0.0 1 +RU8 const_16 C03 C02 C11 C14 0.000 0.0 1 +RU8 const_65 N33 C28 C29 C30 0.000 0.0 1 +RU8 const_68 C27 C28 C29 H29 0.000 0.0 1 +RU8 const_135 C29 C28 N33 C32 0.000 0.0 1 +RU8 const_69 C28 C29 C30 C31 0.000 0.0 1 +RU8 const_72 H29 C29 C30 H30 0.000 0.0 1 +RU8 const_73 C29 C30 C31 C32 0.000 0.0 1 +RU8 const_76 H30 C30 C31 H31 0.000 0.0 1 +RU8 const_77 C30 C31 C32 N33 0.000 0.0 1 +RU8 const_80 H31 C31 C32 H32 0.000 0.0 1 +RU8 const_81 C31 C32 N33 C28 0.000 0.0 1 +RU8 const_137 C36 C35 N34 C39 0.000 0.0 1 +RU8 const_83 C38 C39 N34 C35 0.000 0.0 1 +RU8 const_97 N34 C35 C36 C37 0.000 0.0 1 +RU8 const_100 H35 C35 C36 H36 0.000 0.0 1 +RU8 const_93 C35 C36 C37 C38 0.000 0.0 1 +RU8 const_96 H36 C36 C37 H37 0.000 0.0 1 +RU8 const_89 C36 C37 C38 C39 0.000 0.0 1 +RU8 const_92 H37 C37 C38 H38 0.000 0.0 1 +RU8 const_29 C02 C03 C05 C21 0.000 0.0 1 +RU8 const_32 H03 C03 C05 N46 0.000 0.0 1 +RU8 const_85 C37 C38 C39 N34 0.000 0.0 1 +RU8 const_88 H38 C38 C39 C40 0.000 0.0 1 +RU8 sp2_sp2_139 C38 C39 C40 C42 180.000 5.0 2 +RU8 sp2_sp2_142 N34 C39 C40 N41 180.000 5.0 2 +RU8 const_143 C42 C40 N41 C45 0.000 0.0 1 +RU8 const_101 N41 C40 C42 C43 0.000 0.0 1 +RU8 const_104 C39 C40 C42 H42 0.000 0.0 1 +RU8 const_117 C44 C45 N41 C40 0.000 0.0 1 +RU8 const_105 C40 C42 C43 C44 0.000 0.0 1 +RU8 const_108 H42 C42 C43 H43 0.000 0.0 1 +RU8 const_109 C42 C43 C44 C45 0.000 0.0 1 +RU8 const_112 H43 C43 C44 H44 0.000 0.0 1 +RU8 const_113 C43 C44 C45 N41 0.000 0.0 1 +RU8 const_116 H44 C44 C45 H45 0.000 0.0 1 +RU8 sp2_sp2_149 C49 C47 N46 C05 180.000 5.0 2 +RU8 sp2_sp2_152 O48 C47 N46 HN46 180.000 5.0 2 +RU8 sp2_sp3_2 N46 C47 C49 I1 120.000 20.0 6 +RU8 const_25 C03 C05 C21 C14 0.000 0.0 1 +RU8 const_28 N46 C05 C21 C19 0.000 0.0 1 +RU8 sp2_sp2_145 C03 C05 N46 C47 180.000 5.0 2 +RU8 sp2_sp2_148 C21 C05 N46 HN46 180.000 5.0 2 +RU8 const_sp2_sp2_5 C01 C06 C08 N10 0.000 0.0 1 +RU8 const_sp2_sp2_8 H06 C06 C08 H08 0.000 0.0 1 +RU8 const_sp2_sp2_9 C06 C08 N10 C11 0.000 0.0 1 +RU8 const_11 C02 C11 N10 C08 0.000 0.0 1 +RU8 const_17 C02 C11 C14 C21 0.000 0.0 1 +RU8 const_20 N10 C11 C14 N13 0.000 0.0 1 +RU8 const_33 C17 C15 N13 C14 0.000 0.0 1 +RU8 const_127 C21 C14 N13 C15 0.000 0.0 1 +RU8 const_21 C11 C14 C21 C05 0.000 0.0 1 +RU8 const_24 N13 C14 C21 C19 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RU8 plan-1 C01 0.020 -RU8 plan-1 C02 0.020 -RU8 plan-1 C06 0.020 -RU8 plan-1 H01 0.020 -RU8 plan-1 C08 0.020 -RU8 plan-1 N10 0.020 -RU8 plan-1 C03 0.020 -RU8 plan-1 C11 0.020 -RU8 plan-1 C05 0.020 -RU8 plan-1 H03 0.020 -RU8 plan-1 C21 0.020 -RU8 plan-1 N46 0.020 -RU8 plan-1 H06 0.020 -RU8 plan-1 H08 0.020 -RU8 plan-1 RU1 0.020 -RU8 plan-1 C14 0.020 -RU8 plan-1 N13 0.020 -RU8 plan-1 C15 0.020 -RU8 plan-1 C17 0.020 -RU8 plan-1 C19 0.020 -RU8 plan-1 H15 0.020 -RU8 plan-1 H17 0.020 -RU8 plan-1 H19 0.020 -RU8 plan-1 HN46 0.020 -RU8 plan-2 N22 0.020 -RU8 plan-2 RU1 0.020 -RU8 plan-2 C23 0.020 -RU8 plan-2 C27 0.020 -RU8 plan-2 C24 0.020 -RU8 plan-2 C25 0.020 -RU8 plan-2 C26 0.020 -RU8 plan-2 H23 0.020 -RU8 plan-2 H24 0.020 -RU8 plan-2 H25 0.020 -RU8 plan-2 H26 0.020 -RU8 plan-2 C28 0.020 -RU8 plan-2 C29 0.020 -RU8 plan-2 N33 0.020 -RU8 plan-2 C30 0.020 -RU8 plan-2 C31 0.020 -RU8 plan-2 C32 0.020 -RU8 plan-2 H29 0.020 -RU8 plan-2 H30 0.020 -RU8 plan-2 H31 0.020 -RU8 plan-2 H32 0.020 -RU8 plan-3 N34 0.020 -RU8 plan-3 RU1 0.020 -RU8 plan-3 C35 0.020 -RU8 plan-3 C39 0.020 -RU8 plan-3 C36 0.020 -RU8 plan-3 C37 0.020 -RU8 plan-3 C38 0.020 -RU8 plan-3 H35 0.020 -RU8 plan-3 H36 0.020 -RU8 plan-3 H37 0.020 -RU8 plan-3 H38 0.020 -RU8 plan-3 C40 0.020 -RU8 plan-3 N41 0.020 -RU8 plan-3 C42 0.020 -RU8 plan-3 C43 0.020 -RU8 plan-3 C44 0.020 -RU8 plan-3 C45 0.020 -RU8 plan-3 H42 0.020 -RU8 plan-3 H43 0.020 -RU8 plan-3 H44 0.020 -RU8 plan-3 H45 0.020 -RU8 plan-4 N46 0.020 -RU8 plan-4 C05 0.020 -RU8 plan-4 C47 0.020 -RU8 plan-4 HN46 0.020 -RU8 plan-5 C47 0.020 -RU8 plan-5 N46 0.020 -RU8 plan-5 O48 0.020 -RU8 plan-5 C49 0.020 -RU8 plan-5 HN46 0.020 +RU8 plan-1 C01 0.020 +RU8 plan-1 C02 0.020 +RU8 plan-1 C03 0.020 +RU8 plan-1 C06 0.020 +RU8 plan-1 C08 0.020 +RU8 plan-1 C11 0.020 +RU8 plan-1 C14 0.020 +RU8 plan-1 H01 0.020 +RU8 plan-1 H06 0.020 +RU8 plan-1 H08 0.020 +RU8 plan-1 N10 0.020 +RU8 plan-2 C05 0.020 +RU8 plan-2 C11 0.020 +RU8 plan-2 C14 0.020 +RU8 plan-2 C15 0.020 +RU8 plan-2 C17 0.020 +RU8 plan-2 C19 0.020 +RU8 plan-2 C21 0.020 +RU8 plan-2 H15 0.020 +RU8 plan-2 H17 0.020 +RU8 plan-2 H19 0.020 +RU8 plan-2 N13 0.020 +RU8 plan-3 C01 0.020 +RU8 plan-3 C02 0.020 +RU8 plan-3 C03 0.020 +RU8 plan-3 C05 0.020 +RU8 plan-3 C11 0.020 +RU8 plan-3 C14 0.020 +RU8 plan-3 C19 0.020 +RU8 plan-3 C21 0.020 +RU8 plan-3 H03 0.020 +RU8 plan-3 N10 0.020 +RU8 plan-3 N13 0.020 +RU8 plan-3 N46 0.020 +RU8 plan-4 C23 0.020 +RU8 plan-4 C24 0.020 +RU8 plan-4 C25 0.020 +RU8 plan-4 C26 0.020 +RU8 plan-4 C27 0.020 +RU8 plan-4 C28 0.020 +RU8 plan-4 H23 0.020 +RU8 plan-4 H24 0.020 +RU8 plan-4 H25 0.020 +RU8 plan-4 H26 0.020 +RU8 plan-4 N22 0.020 +RU8 plan-5 C27 0.020 +RU8 plan-5 C28 0.020 +RU8 plan-5 C29 0.020 +RU8 plan-5 C30 0.020 +RU8 plan-5 C31 0.020 +RU8 plan-5 C32 0.020 +RU8 plan-5 H29 0.020 +RU8 plan-5 H30 0.020 +RU8 plan-5 H31 0.020 +RU8 plan-5 H32 0.020 +RU8 plan-5 N33 0.020 +RU8 plan-6 C35 0.020 +RU8 plan-6 C36 0.020 +RU8 plan-6 C37 0.020 +RU8 plan-6 C38 0.020 +RU8 plan-6 C39 0.020 +RU8 plan-6 C40 0.020 +RU8 plan-6 H35 0.020 +RU8 plan-6 H36 0.020 +RU8 plan-6 H37 0.020 +RU8 plan-6 H38 0.020 +RU8 plan-6 N34 0.020 +RU8 plan-7 C39 0.020 +RU8 plan-7 C40 0.020 +RU8 plan-7 C42 0.020 +RU8 plan-7 C43 0.020 +RU8 plan-7 C44 0.020 +RU8 plan-7 C45 0.020 +RU8 plan-7 H42 0.020 +RU8 plan-7 H43 0.020 +RU8 plan-7 H44 0.020 +RU8 plan-7 H45 0.020 +RU8 plan-7 N41 0.020 +RU8 plan-8 C05 0.020 +RU8 plan-8 C47 0.020 +RU8 plan-8 HN46 0.020 +RU8 plan-8 N46 0.020 +RU8 plan-9 C47 0.020 +RU8 plan-9 C49 0.020 +RU8 plan-9 N46 0.020 +RU8 plan-9 O48 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RU8 ring-1 C01 YES +RU8 ring-1 C02 YES +RU8 ring-1 C06 YES +RU8 ring-1 C08 YES +RU8 ring-1 N10 YES +RU8 ring-1 C11 YES +RU8 ring-2 N13 YES +RU8 ring-2 C14 YES +RU8 ring-2 C15 YES +RU8 ring-2 C17 YES +RU8 ring-2 C19 YES +RU8 ring-2 C21 YES +RU8 ring-3 C02 YES +RU8 ring-3 C03 YES +RU8 ring-3 C05 YES +RU8 ring-3 C11 YES +RU8 ring-3 C14 YES +RU8 ring-3 C21 YES +RU8 ring-4 N22 YES +RU8 ring-4 C23 YES +RU8 ring-4 C24 YES +RU8 ring-4 C25 YES +RU8 ring-4 C26 YES +RU8 ring-4 C27 YES +RU8 ring-5 C28 YES +RU8 ring-5 C29 YES +RU8 ring-5 C30 YES +RU8 ring-5 C31 YES +RU8 ring-5 C32 YES +RU8 ring-5 N33 YES +RU8 ring-6 N34 YES +RU8 ring-6 C35 YES +RU8 ring-6 C36 YES +RU8 ring-6 C37 YES +RU8 ring-6 C38 YES +RU8 ring-6 C39 YES +RU8 ring-7 C40 YES +RU8 ring-7 N41 YES +RU8 ring-7 C42 YES +RU8 ring-7 C43 YES +RU8 ring-7 C44 YES +RU8 ring-7 C45 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU8 acedrg 289 "dictionary generator" +RU8 acedrg_database 12 "data source" +RU8 rdkit 2019.09.1 "Chemoinformatics tool" +RU8 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RU8 servalcat 0.4.62 'optimization tool' diff --git a/r/RUC.cif b/r/RUC.cif index 45cbf2a299..b7c5939eac 100644 --- a/r/RUC.cif +++ b/r/RUC.cif @@ -7,31 +7,33 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUC RUC '(eta6-benzene)ruthenium ' NON-POLYMER 13 7 . +RUC RUC (eta6-benzene)ruthenium NON-POLYMER 12 6 . data_comp_RUC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUC H28 H H 0.000 11.579 13.247 18.529 -RUC C28 C CH1 0.000 12.120 12.373 18.140 -RUC RU11 RU RU 0.000 11.546 11.519 16.153 -RUC C29 C CH1 0.000 11.610 11.115 18.351 -RUC H29 H H 0.000 10.679 10.980 18.919 -RUC C27 C CH1 0.000 13.179 12.560 17.281 -RUC H27 H H 0.000 13.461 13.582 16.993 -RUC C26 C CH1 0.000 13.735 11.500 16.612 -RUC H26 H H 0.000 14.473 11.669 15.815 -RUC C31 C CH1 0.000 13.248 10.244 16.851 -RUC H31 H H 0.000 13.586 9.409 16.221 -RUC C30 C CH1 0.000 12.196 10.050 17.714 -RUC H30 H H 0.000 11.712 9.064 17.759 +RUC RU11 RU11 RU RU 0.00 11.509 11.528 16.074 +RUC C29 C29 C CR16 0 11.490 11.154 18.151 +RUC C30 C30 C CR16 0 12.055 10.079 17.509 +RUC C31 C31 C CR16 0 13.102 10.270 16.641 +RUC C26 C26 C CR16 0 13.584 11.536 16.414 +RUC C27 C27 C CR16 0 13.019 12.611 17.056 +RUC C28 C28 C CR16 0 11.973 12.419 17.925 +RUC H29 H29 H H 0 10.771 11.022 18.748 +RUC H30 H30 H H 0 11.724 9.209 17.665 +RUC H31 H31 H H 0 13.490 9.531 16.200 +RUC H26 H26 H H 0 14.303 11.667 15.817 +RUC H27 H27 H H 0 13.351 13.481 16.901 +RUC H28 H28 H H 0 11.584 13.158 18.366 loop_ _chem_comp_tree.comp_id @@ -39,53 +41,71 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RUC H28 n/a C28 START -RUC C28 H28 C27 . -RUC RU11 C28 . . -RUC C29 C28 H29 . -RUC H29 C29 . . -RUC C27 C28 C26 . -RUC H27 C27 . . -RUC C26 C27 C31 . -RUC H26 C26 . . -RUC C31 C26 C30 . -RUC H31 C31 . . -RUC C30 C31 H30 . -RUC H30 C30 . END -RUC RU11 C29 . ADD -RUC RU11 C30 . ADD -RUC RU11 C31 . ADD -RUC RU11 C26 . ADD -RUC RU11 C27 . ADD -RUC C29 C30 . ADD +RUC H28 n/a C28 START +RUC C28 H28 C27 . +RUC RU11 C28 . . +RUC C29 C28 H29 . +RUC H29 C29 . . +RUC C27 C28 C26 . +RUC H27 C27 . . +RUC C26 C27 C31 . +RUC H26 C26 . . +RUC C31 C26 C30 . +RUC H31 C31 . . +RUC C30 C31 H30 . +RUC H30 C30 . END +RUC RU11 C29 . ADD +RUC RU11 C30 . ADD +RUC RU11 C31 . ADD +RUC RU11 C26 . ADD +RUC RU11 C27 . ADD +RUC C29 C30 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUC C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RUC H29 H(C[6a]C[6a]2) +RUC H30 H(C[6a]C[6a]2) +RUC H31 H(C[6a]C[6a]2) +RUC H26 H(C[6a]C[6a]2) +RUC H27 H(C[6a]C[6a]2) +RUC H28 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUC C29 C30 double 1.524 0.020 1.524 0.020 -RUC C29 C28 single 1.524 0.020 1.524 0.020 -RUC C30 C31 single 1.524 0.020 1.524 0.020 -RUC C31 C26 double 1.524 0.020 1.524 0.020 -RUC C26 C27 single 1.524 0.020 1.524 0.020 -RUC C27 C28 double 1.524 0.020 1.524 0.020 -RUC H29 C29 single 1.089 0.010 0.989 0.005 -RUC H30 C30 single 1.089 0.010 0.989 0.005 -RUC H31 C31 single 1.089 0.010 0.989 0.005 -RUC H26 C26 single 1.089 0.010 0.989 0.005 -RUC H27 C27 single 1.089 0.010 0.989 0.005 -RUC C28 H28 single 1.089 0.010 0.989 0.005 -RUC RU11 C29 single 2.236 0.020 2.236 0.020 -RUC RU11 C30 single 2.240 0.020 2.240 0.020 -RUC RU11 C31 single 2.238 0.020 2.238 0.020 -RUC RU11 C26 single 2.237 0.020 2.237 0.020 -RUC RU11 C27 single 2.241 0.020 2.241 0.020 -RUC RU11 C28 single 2.238 0.020 2.238 0.020 +RUC RU11 C29 SING n 2.16 0.12 2.16 0.12 +RUC RU11 C30 SING n 2.16 0.12 2.16 0.12 +RUC RU11 C31 SING n 2.16 0.12 2.16 0.12 +RUC RU11 C26 SING n 2.16 0.12 2.16 0.12 +RUC RU11 C27 SING n 2.16 0.12 2.16 0.12 +RUC RU11 C28 SING n 2.16 0.12 2.16 0.12 +RUC C29 C30 DOUBLE y 1.371 0.0200 1.371 0.0200 +RUC C29 C28 SINGLE y 1.371 0.0200 1.371 0.0200 +RUC C30 C31 SINGLE y 1.371 0.0200 1.371 0.0200 +RUC C31 C26 DOUBLE y 1.371 0.0200 1.371 0.0200 +RUC C26 C27 SINGLE y 1.371 0.0200 1.371 0.0200 +RUC C27 C28 DOUBLE y 1.371 0.0200 1.371 0.0200 +RUC C29 H29 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C30 H30 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C31 H31 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C26 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C27 H27 SINGLE n 1.085 0.0150 0.944 0.0170 +RUC C28 H28 SINGLE n 1.085 0.0150 0.944 0.0170 loop_ _chem_comp_angle.comp_id @@ -94,57 +114,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUC H28 C28 RU11 109.500 3.000 -RUC H28 C28 C29 108.340 3.000 -RUC H28 C28 C27 108.340 3.000 -RUC RU11 C28 C29 70.015 3.000 -RUC RU11 C28 C27 70.231 3.000 -RUC C29 C28 C27 111.000 3.000 -RUC C28 RU11 C29 39.837 3.000 -RUC C28 RU11 C30 63.705 3.000 -RUC C28 RU11 C31 75.251 3.000 -RUC C28 RU11 C26 64.530 3.000 -RUC C28 RU11 C27 39.787 3.000 -RUC C29 RU11 C30 39.816 3.000 -RUC C29 RU11 C31 64.450 3.000 -RUC C30 RU11 C31 39.793 3.000 -RUC C29 RU11 C26 76.626 3.000 -RUC C30 RU11 C26 64.368 3.000 -RUC C31 RU11 C26 39.823 3.000 -RUC C29 RU11 C27 64.422 3.000 -RUC C30 RU11 C27 75.074 3.000 -RUC C31 RU11 C27 63.484 3.000 -RUC C26 RU11 C27 39.795 3.000 -RUC C28 C29 H29 108.340 3.000 -RUC C28 C29 RU11 70.148 3.000 -RUC C28 C29 C30 111.000 3.000 -RUC RU11 C29 C30 70.240 3.000 -RUC H29 C29 RU11 109.500 3.000 -RUC H29 C29 C30 108.340 3.000 -RUC C28 C27 H27 108.340 3.000 -RUC C28 C27 C26 111.000 3.000 -RUC C28 C27 RU11 69.982 3.000 -RUC H27 C27 C26 108.340 3.000 -RUC H27 C27 RU11 109.500 3.000 -RUC C26 C27 RU11 69.944 3.000 -RUC C27 C26 H26 108.340 3.000 -RUC C27 C26 C31 111.000 3.000 -RUC C27 C26 RU11 70.260 3.000 -RUC H26 C26 C31 108.340 3.000 -RUC H26 C26 RU11 109.500 3.000 -RUC C31 C26 RU11 70.143 3.000 -RUC C26 C31 H31 108.340 3.000 -RUC C26 C31 C30 111.000 3.000 -RUC C26 C31 RU11 70.034 3.000 -RUC H31 C31 C30 108.340 3.000 -RUC H31 C31 RU11 109.500 3.000 -RUC C30 C31 RU11 70.163 3.000 -RUC C31 C30 H30 108.340 3.000 -RUC C31 C30 RU11 70.044 3.000 -RUC C31 C30 C29 111.000 3.000 -RUC RU11 C30 C29 69.945 3.000 -RUC H30 C30 RU11 109.500 3.000 -RUC H30 C30 C29 108.340 3.000 +RUC C30 C29 C28 120.000 1.50 +RUC C30 C29 H29 120.000 1.50 +RUC C28 C29 H29 120.000 1.50 +RUC C29 C30 C31 120.000 1.50 +RUC C29 C30 H30 120.000 1.50 +RUC C31 C30 H30 120.000 1.50 +RUC C30 C31 C26 120.000 1.50 +RUC C30 C31 H31 120.000 1.50 +RUC C26 C31 H31 120.000 1.50 +RUC C31 C26 C27 120.000 1.50 +RUC C31 C26 H26 120.000 1.50 +RUC C27 C26 H26 120.000 1.50 +RUC C26 C27 C28 120.000 1.50 +RUC C26 C27 H27 120.000 1.50 +RUC C28 C27 H27 120.000 1.50 +RUC C29 C28 C27 120.000 1.50 +RUC C29 C28 H28 120.000 1.50 +RUC C27 C28 H28 120.000 1.50 +RUC C30 RU11 C31 38.453 5.0 +RUC C30 RU11 C29 38.365 5.0 +RUC C30 RU11 C28 69.353 5.0 +RUC C30 RU11 C26 69.704 5.0 +RUC C30 RU11 C27 82.994 5.0 +RUC C31 RU11 C29 69.887 5.0 +RUC C31 RU11 C28 82.645 5.0 +RUC C31 RU11 C26 38.708 5.0 +RUC C31 RU11 C27 70.509 5.0 +RUC C29 RU11 C28 38.637 5.0 +RUC C29 RU11 C26 83.106 5.0 +RUC C29 RU11 C27 70.415 5.0 +RUC C28 RU11 C26 69.959 5.0 +RUC C28 RU11 C27 38.7 5.0 +RUC C26 RU11 C27 39.13 5.0 loop_ _chem_comp_tor.comp_id @@ -156,28 +158,62 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUC var_1 H28 C28 RU11 C29 -114.238 20.000 1 -RUC var_2 C28 RU11 C30 C31 -101.558 20.000 1 -RUC var_3 C28 RU11 C31 C26 -66.661 20.000 1 -RUC var_4 C28 RU11 C26 C27 -28.690 20.000 1 -RUC var_5 H28 C28 C29 RU11 153.553 20.000 3 -RUC var_6 C28 C29 C30 C31 -1.891 20.000 3 -RUC var_7 H28 C28 C27 C26 151.299 20.000 3 -RUC var_8 C28 C27 C26 C31 -2.319 20.000 3 -RUC var_9 C27 C26 C31 C30 1.913 20.000 3 -RUC var_10 C26 C31 C30 RU11 55.506 20.000 3 +RUC const_sp2_sp2_1 C28 C29 C30 C31 0.000 0.0 1 +RUC const_sp2_sp2_4 H29 C29 C30 H30 0.000 0.0 1 +RUC const_21 C27 C28 C29 C30 0.000 0.0 1 +RUC const_24 H28 C28 C29 H29 0.000 0.0 1 +RUC const_sp2_sp2_5 C29 C30 C31 C26 0.000 0.0 1 +RUC const_sp2_sp2_8 H30 C30 C31 H31 0.000 0.0 1 +RUC const_sp2_sp2_9 C27 C26 C31 C30 0.000 0.0 1 +RUC const_12 H26 C26 C31 H31 0.000 0.0 1 +RUC const_13 C31 C26 C27 C28 0.000 0.0 1 +RUC const_16 H26 C26 C27 H27 0.000 0.0 1 +RUC const_17 C26 C27 C28 C29 0.000 0.0 1 +RUC const_20 H27 C27 C28 H28 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RUC plan-1 C26 0.020 +RUC plan-1 C27 0.020 +RUC plan-1 C28 0.020 +RUC plan-1 C29 0.020 +RUC plan-1 C30 0.020 +RUC plan-1 C31 0.020 +RUC plan-1 H26 0.020 +RUC plan-1 H27 0.020 +RUC plan-1 H28 0.020 +RUC plan-1 H29 0.020 +RUC plan-1 H30 0.020 +RUC plan-1 H31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUC ring-1 C29 YES +RUC ring-1 C30 YES +RUC ring-1 C31 YES +RUC ring-1 C26 YES +RUC ring-1 C27 YES +RUC ring-1 C28 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUC acedrg 290 "dictionary generator" +RUC acedrg_database 12 "data source" +RUC rdkit 2019.09.1 "Chemoinformatics tool" +RUC servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RUC chir_01 C29 RU11 C30 C28 negativ -RUC chir_02 C30 RU11 C29 C31 positiv -RUC chir_03 C31 RU11 C30 C26 positiv -RUC chir_04 C26 RU11 C31 C27 positiv -RUC chir_05 C27 RU11 C26 C28 positiv -RUC chir_06 C28 RU11 C29 C27 negativ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RUC servalcat 0.4.62 'optimization tool' diff --git a/r/RUD.cif b/r/RUD.cif new file mode 100644 index 0000000000..b47869d6e8 --- /dev/null +++ b/r/RUD.cif @@ -0,0 +1,432 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RUD RUD "[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2" NON-POLYMER 47 24 . + +data_comp_RUD + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUD RU RU RU RU 4.00 -22.411 49.906 -37.316 +RUD C18 C18 C CR6 0 -24.234 49.195 -38.358 +RUD C17 C17 C CH3 0 -24.545 47.848 -38.974 +RUD C19 C19 C CR16 0 -23.657 50.203 -39.115 +RUD C20 C20 C CR16 0 -23.344 51.441 -38.542 +RUD C22 C22 C CR16 0 -24.242 50.684 -36.443 +RUD C23 C23 C CR16 0 -24.513 49.446 -37.002 +RUD C21 C21 C CR6 0 -23.656 51.702 -37.203 +RUD C24 C24 C CH2 0 -23.350 53.049 -36.584 +RUD C25 C25 C CH2 0 -24.517 54.026 -36.615 +RUD C26 C26 C C 0 -24.679 54.692 -37.972 +RUD O1 O1 O O 0 -24.067 55.762 -38.174 +RUD P1 P1 P P1 -2 -20.794 50.609 -35.801 +RUD C4 C4 C CH2 0 -19.779 50.723 -37.365 +RUD C5 C5 C CH2 0 -20.117 52.162 -35.014 +RUD N3 N3 N N30 0 -18.641 52.264 -35.039 +RUD C7 C7 C CH2 0 -18.126 52.262 -36.428 +RUD N2 N2 N N30 0 -18.339 50.977 -37.134 +RUD C6 C6 C CH2 0 -17.722 49.894 -36.335 +RUD C8 C8 C CH2 0 -18.014 51.144 -34.301 +RUD N1 N1 N N30 0 -18.224 49.827 -34.943 +RUD C3 C3 C CH2 0 -19.649 49.434 -34.907 +RUD O2 O2 O OC -1 -25.414 54.134 -38.812 +RUD CL1 CL1 CL CL -1 -22.490 48.293 -36.136 +RUD CL2 CL2 CL CL -1 -22.463 48.237 -36.216 +RUD H1 H1 H H 0 -24.467 47.152 -38.299 +RUD H2 H2 H H 0 -23.920 47.664 -39.696 +RUD H3 H3 H H 0 -25.450 47.854 -39.327 +RUD H4 H4 H H 0 -23.442 50.039 -40.020 +RUD H5 H5 H H 0 -22.959 52.120 -39.072 +RUD H6 H6 H H 0 -24.449 50.843 -35.536 +RUD H7 H7 H H 0 -24.936 48.780 -36.483 +RUD H8 H8 H H 0 -22.584 53.451 -37.051 +RUD H9 H9 H H 0 -23.076 52.914 -35.650 +RUD H10 H10 H H 0 -24.375 54.710 -35.945 +RUD H11 H11 H H 0 -25.333 53.554 -36.398 +RUD H12 H12 H H 0 -20.151 51.449 -37.922 +RUD H13 H13 H H 0 -19.883 49.877 -37.863 +RUD H14 H14 H H 0 -20.428 52.193 -34.077 +RUD H15 H15 H H 0 -20.501 52.941 -35.483 +RUD H17 H17 H H 0 -17.162 52.469 -36.417 +RUD H18 H18 H H 0 -18.553 52.989 -36.936 +RUD H20 H20 H H 0 -16.744 50.017 -36.322 +RUD H21 H21 H H 0 -17.879 49.029 -36.781 +RUD H22 H22 H H 0 -18.367 51.120 -33.382 +RUD H23 H23 H H 0 -17.047 51.313 -34.215 +RUD H25 H25 H H 0 -19.742 48.536 -35.307 +RUD H26 H26 H H 0 -19.945 49.374 -33.967 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUD C18 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +RUD C17 C(C[6a]C[6a]2)(H)3 +RUD C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUD C20 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUD C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUD C23 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUD C21 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +RUD C24 C(C[6a]C[6a]2)(CCHH)(H)2 +RUD C25 C(CC[6a]HH)(COO)(H)2 +RUD C26 C(CCHH)(O)2 +RUD O1 O(CCO) +RUD P1 P[3x6](C[6,6]N[3x6]HH)3{3|C<4>} +RUD C4 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RUD C5 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RUD N3 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RUD C7 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RUD N2 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RUD C6 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RUD C8 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RUD N1 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RUD C3 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RUD O2 O(CCO) +RUD CL1 Cl +RUD CL2 Cl +RUD H1 H(CC[6a]HH) +RUD H2 H(CC[6a]HH) +RUD H3 H(CC[6a]HH) +RUD H4 H(C[6a]C[6a]2) +RUD H5 H(C[6a]C[6a]2) +RUD H6 H(C[6a]C[6a]2) +RUD H7 H(C[6a]C[6a]2) +RUD H8 H(CC[6a]CH) +RUD H9 H(CC[6a]CH) +RUD H10 H(CCCH) +RUD H11 H(CCCH) +RUD H12 H(C[6,6]N[3x6]P[3x6]H) +RUD H13 H(C[6,6]N[3x6]P[3x6]H) +RUD H14 H(C[6,6]N[3x6]P[3x6]H) +RUD H15 H(C[6,6]N[3x6]P[3x6]H) +RUD H17 H(C[6,6]N[3x6]2H) +RUD H18 H(C[6,6]N[3x6]2H) +RUD H20 H(C[6,6]N[3x6]2H) +RUD H21 H(C[6,6]N[3x6]2H) +RUD H22 H(C[6,6]N[3x6]2H) +RUD H23 H(C[6,6]N[3x6]2H) +RUD H25 H(C[6,6]N[3x6]P[3x6]H) +RUD H26 H(C[6,6]N[3x6]P[3x6]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUD RU P1 SING n 2.32 0.01 2.32 0.01 +RUD RU CL1 SING n 2.0 0.01 2.0 0.01 +RUD RU CL2 SING n 2.0 0.01 2.0 0.01 +RUD RU C18 SING n 2.24 0.05 2.24 0.05 +RUD RU C19 SING n 2.24 0.02 2.24 0.02 +RUD RU C20 SING n 2.19 0.02 2.19 0.02 +RUD RU C21 SING n 2.19 0.03 2.19 0.03 +RUD RU C22 SING n 2.2 0.03 2.2 0.03 +RUD RU C23 SING n 2.2 0.03 2.2 0.03 +RUD C18 C17 SINGLE n 1.505 0.0200 1.505 0.0200 +RUD C18 C19 DOUBLE y 1.382 0.0140 1.382 0.0140 +RUD C18 C23 SINGLE y 1.382 0.0140 1.382 0.0140 +RUD C19 C20 SINGLE y 1.384 0.0132 1.384 0.0132 +RUD C20 C21 DOUBLE y 1.390 0.0116 1.390 0.0116 +RUD C22 C23 DOUBLE y 1.384 0.0132 1.384 0.0132 +RUD C22 C21 SINGLE y 1.390 0.0116 1.390 0.0116 +RUD C21 C24 SINGLE n 1.511 0.0113 1.511 0.0113 +RUD C24 C25 SINGLE n 1.518 0.0200 1.518 0.0200 +RUD C25 C26 SINGLE n 1.520 0.0100 1.520 0.0100 +RUD C26 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +RUD C26 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +RUD P1 C4 SINGLE n 1.860 0.0100 1.860 0.0100 +RUD P1 C5 SINGLE n 1.860 0.0100 1.860 0.0100 +RUD P1 C3 SINGLE n 1.860 0.0100 1.860 0.0100 +RUD C4 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C5 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD N3 C7 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD N3 C8 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C7 N2 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD N2 C6 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C6 N1 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C8 N1 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD N1 C3 SINGLE n 1.468 0.0100 1.468 0.0100 +RUD C17 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +RUD C17 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +RUD C17 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +RUD C19 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +RUD C20 H5 SINGLE n 1.085 0.0150 0.944 0.0143 +RUD C22 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +RUD C23 H7 SINGLE n 1.085 0.0150 0.944 0.0143 +RUD C24 H8 SINGLE n 1.092 0.0100 0.982 0.0162 +RUD C24 H9 SINGLE n 1.092 0.0100 0.982 0.0162 +RUD C25 H10 SINGLE n 1.092 0.0100 0.967 0.0187 +RUD C25 H11 SINGLE n 1.092 0.0100 0.967 0.0187 +RUD C4 H12 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C4 H13 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C5 H14 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C5 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C7 H17 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C7 H18 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C6 H20 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C6 H21 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C8 H22 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C8 H23 SINGLE n 1.092 0.0100 0.984 0.0100 +RUD C3 H25 SINGLE n 1.092 0.0100 0.987 0.0100 +RUD C3 H26 SINGLE n 1.092 0.0100 0.987 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RUD C17 C18 C19 121.065 1.75 +RUD C17 C18 C23 121.065 1.75 +RUD C19 C18 C23 117.870 1.50 +RUD C18 C17 H1 109.565 1.50 +RUD C18 C17 H2 109.565 1.50 +RUD C18 C17 H3 109.565 1.50 +RUD H1 C17 H2 109.334 1.91 +RUD H1 C17 H3 109.334 1.91 +RUD H2 C17 H3 109.334 1.91 +RUD C18 C19 C20 121.212 1.50 +RUD C18 C19 H4 119.269 1.50 +RUD C20 C19 H4 119.519 1.50 +RUD C19 C20 C21 120.959 1.50 +RUD C19 C20 H5 119.591 1.50 +RUD C21 C20 H5 119.441 1.50 +RUD C23 C22 C21 120.959 1.50 +RUD C23 C22 H6 119.591 1.50 +RUD C21 C22 H6 119.441 1.50 +RUD C18 C23 C22 121.212 1.50 +RUD C18 C23 H7 119.269 1.50 +RUD C22 C23 H7 119.519 1.50 +RUD C20 C21 C22 117.805 1.50 +RUD C20 C21 C24 121.097 1.50 +RUD C22 C21 C24 121.097 1.50 +RUD C21 C24 C25 112.888 3.00 +RUD C21 C24 H8 108.886 1.50 +RUD C21 C24 H9 108.886 1.50 +RUD C25 C24 H8 108.914 1.53 +RUD C25 C24 H9 108.914 1.53 +RUD H8 C24 H9 107.667 2.49 +RUD C24 C25 C26 112.080 1.50 +RUD C24 C25 H10 109.093 1.50 +RUD C24 C25 H11 109.093 1.50 +RUD C26 C25 H10 108.863 1.50 +RUD C26 C25 H11 108.863 1.50 +RUD H10 C25 H11 108.187 3.00 +RUD C25 C26 O1 117.880 1.50 +RUD C25 C26 O2 117.880 1.50 +RUD O1 C26 O2 124.239 1.82 +RUD C4 P1 C5 95.997 1.50 +RUD C4 P1 C3 95.997 1.50 +RUD C5 P1 C3 95.997 1.50 +RUD P1 C4 N2 113.988 1.50 +RUD P1 C4 H12 107.377 2.51 +RUD P1 C4 H13 107.377 2.51 +RUD N2 C4 H12 108.491 1.50 +RUD N2 C4 H13 108.491 1.50 +RUD H12 C4 H13 108.112 3.00 +RUD P1 C5 N3 113.988 1.50 +RUD P1 C5 H14 107.377 2.51 +RUD P1 C5 H15 107.377 2.51 +RUD N3 C5 H14 108.491 1.50 +RUD N3 C5 H15 108.491 1.50 +RUD H14 C5 H15 108.112 3.00 +RUD C5 N3 C7 110.960 1.50 +RUD C5 N3 C8 110.960 1.50 +RUD C7 N3 C8 108.432 1.50 +RUD N3 C7 N2 114.257 1.50 +RUD N3 C7 H17 108.669 1.50 +RUD N3 C7 H18 108.669 1.50 +RUD N2 C7 H17 108.669 1.50 +RUD N2 C7 H18 108.669 1.50 +RUD H17 C7 H18 108.293 3.00 +RUD C4 N2 C7 110.960 1.50 +RUD C4 N2 C6 110.960 1.50 +RUD C7 N2 C6 108.432 1.50 +RUD N2 C6 N1 114.257 1.50 +RUD N2 C6 H20 108.669 1.50 +RUD N2 C6 H21 108.669 1.50 +RUD N1 C6 H20 108.669 1.50 +RUD N1 C6 H21 108.669 1.50 +RUD H20 C6 H21 108.293 3.00 +RUD N3 C8 N1 114.257 1.50 +RUD N3 C8 H22 108.669 1.50 +RUD N3 C8 H23 108.669 1.50 +RUD N1 C8 H22 108.669 1.50 +RUD N1 C8 H23 108.669 1.50 +RUD H22 C8 H23 108.293 3.00 +RUD C6 N1 C8 108.432 1.50 +RUD C6 N1 C3 110.960 1.50 +RUD C8 N1 C3 110.960 1.50 +RUD P1 C3 N1 113.988 1.50 +RUD P1 C3 H25 107.377 2.51 +RUD P1 C3 H26 107.377 2.51 +RUD N1 C3 H25 108.491 1.50 +RUD N1 C3 H26 108.491 1.50 +RUD H25 C3 H26 108.112 3.00 +RUD C18 RU C19 36.138 0.523 +RUD C18 RU C20 67.148 0.611 +RUD C18 RU C21 78.935 0.819 +RUD C18 RU P1 158.794 5.57 +RUD C18 RU C22 66.899 0.732 +RUD C18 RU C23 37.66 0.323 +RUD C19 RU C20 37.709 0.386 +RUD C19 RU C21 66.939 0.674 +RUD C19 RU P1 154.309 6.198 +RUD C19 RU C22 79.025 1.086 +RUD C19 RU C23 67.149 0.679 +RUD C20 RU C21 37.497 0.381 +RUD C20 RU P1 117.317 5.311 +RUD C20 RU C22 68.163 0.974 +RUD C20 RU C23 81.062 1.2 +RUD C21 RU P1 93.649 2.894 +RUD C21 RU C22 37.796 0.999 +RUD C21 RU C23 68.081 1.445 +RUD P1 RU C22 95.525 4.209 +RUD P1 RU C23 121.765 6.465 +RUD C22 RU C23 37.463 0.744 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RUD sp2_sp3_1 C19 C18 C17 H1 150.000 20.0 6 +RUD const_sp2_sp2_1 C23 C18 C19 C20 0.000 0.0 1 +RUD const_sp2_sp2_4 C17 C18 C19 H4 0.000 0.0 1 +RUD const_21 C19 C18 C23 C22 0.000 0.0 1 +RUD const_24 C17 C18 C23 H7 0.000 0.0 1 +RUD sp3_sp3_1 N2 C4 P1 C5 60.000 10.0 3 +RUD sp3_sp3_31 N3 C5 P1 C4 60.000 10.0 3 +RUD sp3_sp3_76 N1 C3 P1 C4 180.000 10.0 3 +RUD sp3_sp3_7 P1 C4 N2 C7 -60.000 10.0 3 +RUD sp3_sp3_37 P1 C5 N3 C7 -60.000 10.0 3 +RUD sp3_sp3_61 N2 C7 N3 C5 -60.000 10.0 3 +RUD sp3_sp3_43 N1 C8 N3 C5 60.000 10.0 3 +RUD sp3_sp3_55 N3 C7 N2 C4 60.000 10.0 3 +RUD sp3_sp3_13 N1 C6 N2 C4 60.000 10.0 3 +RUD sp3_sp3_19 N2 C6 N1 C8 -60.000 10.0 3 +RUD sp3_sp3_49 N3 C8 N1 C6 -60.000 10.0 3 +RUD sp3_sp3_25 P1 C3 N1 C6 60.000 10.0 3 +RUD const_sp2_sp2_5 C18 C19 C20 C21 0.000 0.0 1 +RUD const_sp2_sp2_8 H4 C19 C20 H5 0.000 0.0 1 +RUD const_sp2_sp2_9 C19 C20 C21 C22 0.000 0.0 1 +RUD const_12 H5 C20 C21 C24 0.000 0.0 1 +RUD const_17 C21 C22 C23 C18 0.000 0.0 1 +RUD const_20 H6 C22 C23 H7 0.000 0.0 1 +RUD const_13 C20 C21 C22 C23 0.000 0.0 1 +RUD const_16 C24 C21 C22 H6 0.000 0.0 1 +RUD sp2_sp3_8 C20 C21 C24 C25 -90.000 20.0 6 +RUD sp3_sp3_67 C21 C24 C25 C26 180.000 10.0 3 +RUD sp2_sp3_14 O1 C26 C25 C24 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +RUD chir_1 N3 C5 C7 C8 both +RUD chir_2 N2 C4 C7 C6 both +RUD chir_3 N1 C3 C6 C8 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RUD plan-1 C17 0.020 +RUD plan-1 C18 0.020 +RUD plan-1 C19 0.020 +RUD plan-1 C20 0.020 +RUD plan-1 C21 0.020 +RUD plan-1 C22 0.020 +RUD plan-1 C23 0.020 +RUD plan-1 C24 0.020 +RUD plan-1 H4 0.020 +RUD plan-1 H5 0.020 +RUD plan-1 H6 0.020 +RUD plan-1 H7 0.020 +RUD plan-2 C25 0.020 +RUD plan-2 C26 0.020 +RUD plan-2 O1 0.020 +RUD plan-2 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUD ring-1 C18 YES +RUD ring-1 C19 YES +RUD ring-1 C20 YES +RUD ring-1 C22 YES +RUD ring-1 C23 YES +RUD ring-1 C21 YES +RUD ring-2 P1 NO +RUD ring-2 C4 NO +RUD ring-2 C5 NO +RUD ring-2 N3 NO +RUD ring-2 C7 NO +RUD ring-2 N2 NO +RUD ring-3 P1 NO +RUD ring-3 C4 NO +RUD ring-3 N2 NO +RUD ring-3 C6 NO +RUD ring-3 N1 NO +RUD ring-3 C3 NO +RUD ring-4 P1 NO +RUD ring-4 C5 NO +RUD ring-4 N3 NO +RUD ring-4 C8 NO +RUD ring-4 N1 NO +RUD ring-4 C3 NO +RUD ring-5 N3 NO +RUD ring-5 C7 NO +RUD ring-5 N2 NO +RUD ring-5 C6 NO +RUD ring-5 C8 NO +RUD ring-5 N1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUD acedrg 289 "dictionary generator" +RUD acedrg_database 12 "data source" +RUD rdkit 2019.09.1 "Chemoinformatics tool" +RUD servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RUD servalcat 0.4.62 'optimization tool' diff --git a/r/RUI.cif b/r/RUI.cif index 29aa604302..5c85a112de 100644 --- a/r/RUI.cif +++ b/r/RUI.cif @@ -7,45 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUI RUI '. ' NON-POLYMER 30 23 . +RUI RUI . NON-POLYMER 34 22 . data_comp_RUI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -RUI O11 O O 0.000 -RUI C13 C C1 0.000 -RUI RU RU RU 0.000 -RUI C18 C C 0.000 -RUI C17 C C 0.000 -RUI C16 C C 0.000 -RUI C15 C C 0.000 -RUI C14 C C 0.000 -RUI C3 C CR6 0.000 -RUI C4 C CR16 0.000 -RUI H1 H H 0.000 -RUI N N NR16 0.000 -RUI H2 H H 0.000 -RUI N1 N NR6 0.000 -RUI C9 C CR16 0.000 -RUI H3 H H 0.000 -RUI C11 C CR16 0.000 -RUI H4 H H 0.000 -RUI C10 C CR16 0.000 -RUI H5 H H 0.000 -RUI C8 C CR66 0.000 -RUI C7 C CR66 0.000 -RUI C6 C CR16 0.000 -RUI H6 H H 0.000 -RUI C5 C CR16 0.000 -RUI H7 H H 0.000 -RUI C C CR66 0.000 -RUI C1 C CR66 0.000 -RUI C2 C CR6 0.000 -RUI O O O 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUI RU RU RU RU 4.00 -71.266 119.440 2.530 +RUI O O O O 0 -71.018 117.183 -2.889 +RUI C2 C2 C CR6 0 -70.922 117.681 -1.766 +RUI N N N NR16 0 -70.456 116.929 -0.733 +RUI C4 C4 C CR16 0 -70.312 117.398 0.530 +RUI C3 C3 C CR6 -1 -70.655 118.708 0.858 +RUI C1 C1 C CR66 0 -71.132 119.536 -0.147 +RUI C7 C7 C CR66 0 -71.479 120.892 0.162 +RUI N1 N1 N NRD6 0 -71.317 121.303 1.445 +RUI C9 C9 C CR16 0 -71.634 122.558 1.728 +RUI C11 C11 C CR16 0 -72.127 123.469 0.784 +RUI C10 C10 C CR16 0 -72.289 123.057 -0.499 +RUI C8 C8 C CR66 0 -71.965 121.738 -0.856 +RUI C6 C6 C CR16 0 -72.103 121.219 -2.181 +RUI C5 C5 C CR16 0 -71.777 119.943 -2.470 +RUI C C C CR66 0 -71.279 119.062 -1.460 +RUI O11 O11 O O 0 -68.065 120.272 2.556 +RUI C13 C13 C C -2 -69.438 119.921 2.525 +RUI C14 C14 C CR15 0 -71.735 119.848 4.291 +RUI C15 C15 C CR15 0 -71.199 118.538 4.172 +RUI C16 C16 C CR15 0 -71.972 117.835 3.212 +RUI C17 C17 C CR15 -1 -72.983 118.709 2.733 +RUI C18 C18 C CR15 0 -72.838 119.953 3.401 +RUI H2 H2 H H 0 -70.233 116.090 -0.897 +RUI H1 H1 H H 0 -69.986 116.804 1.187 +RUI H3 H3 H H 0 -71.526 122.850 2.617 +RUI H4 H4 H H 0 -72.340 124.351 1.036 +RUI H5 H5 H H 0 -72.617 123.652 -1.151 +RUI H6 H6 H H 0 -72.427 121.782 -2.863 +RUI H7 H7 H H 0 -71.876 119.627 -3.356 +RUI HC14 HC14 H H 0 -71.413 120.528 4.856 +RUI HC15 HC15 H H 0 -70.464 118.196 4.649 +RUI HC16 HC16 H H 0 -71.841 116.942 2.946 +RUI HC17 HC17 H H 0 -73.638 118.498 2.092 +RUI HC18 HC18 H H 0 -73.378 120.713 3.275 loop_ _chem_comp_tree.comp_id @@ -54,92 +64,137 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RUI O11 n/a C13 START -RUI C13 O11 RU . -RUI RU C13 N1 . -RUI C18 RU C14 . +RUI C13 O11 RU . +RUI RU C13 N1 . +RUI C18 RU C14 . RUI C17 C18 C16 . RUI C16 C17 C15 . -RUI C15 C16 . . -RUI C14 C18 . . -RUI C3 RU C4 . -RUI C4 C3 N . -RUI H1 C4 . . -RUI N C4 H2 . -RUI H2 N . . -RUI N1 RU C9 . -RUI C9 N1 C11 . -RUI H3 C9 . . -RUI C11 C9 C10 . -RUI H4 C11 . . -RUI C10 C11 C8 . -RUI H5 C10 . . -RUI C8 C10 C6 . -RUI C7 C8 . . -RUI C6 C8 C5 . -RUI H6 C6 . . -RUI C5 C6 C . -RUI H7 C5 . . -RUI C C5 C2 . -RUI C1 C . . -RUI C2 C O . -RUI O C2 . END -RUI C2 N . ADD -RUI C3 C1 . ADD -RUI C1 C7 . ADD -RUI C7 N1 . ADD -RUI RU C14 . ADD -RUI RU C15 . ADD -RUI RU C16 . ADD -RUI RU C17 . ADD -RUI C14 C15 . ADD +RUI C15 C16 . . +RUI C14 C18 . . +RUI C3 RU C4 . +RUI C4 C3 N . +RUI H1 C4 . . +RUI N C4 H2 . +RUI H2 N . . +RUI N1 RU C9 . +RUI C9 N1 C11 . +RUI H3 C9 . . +RUI C11 C9 C10 . +RUI H4 C11 . . +RUI C10 C11 C8 . +RUI H5 C10 . . +RUI C8 C10 C6 . +RUI C7 C8 . . +RUI C6 C8 C5 . +RUI H6 C6 . . +RUI C5 C6 C . +RUI H7 C5 . . +RUI C C5 C2 . +RUI C1 C . . +RUI C2 C O . +RUI O C2 . END +RUI C2 N . ADD +RUI C3 C1 . ADD +RUI C1 C7 . ADD +RUI C7 N1 . ADD +RUI RU C14 . ADD +RUI RU C15 . ADD +RUI RU C16 . ADD +RUI RU C17 . ADD +RUI C14 C15 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUI O O(C[6a]C[6a,6a]N[6a]) +RUI C2 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|C<2>,2|C<3>,2|H<1>} +RUI N N[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){2|C<3>} +RUI C4 C[6a](C[6a]C[6a,6a])(N[6a]C[6a]H)(H){1|O<1>,2|C<3>} +RUI C3 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]N[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUI C1 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]){1|N<3>,1|O<1>,2|H<1>,3|C<3>} +RUI C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +RUI N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +RUI C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUI C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUI C10 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +RUI C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|C<2>,2|C<3>,2|H<1>} +RUI C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +RUI C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|N<3>,1|O<1>,2|C<3>} +RUI C C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,2|C<3>,2|H<1>} +RUI O11 O(C) +RUI C13 C(O) +RUI C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI C18 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +RUI H2 H(N[6a]C[6a]2) +RUI H1 H(C[6a]C[6a]N[6a]) +RUI H3 H(C[6a]C[6a]N[6a]) +RUI H4 H(C[6a]C[6a]2) +RUI H5 H(C[6a]C[6a,6a]C[6a]) +RUI H6 H(C[6a]C[6a,6a]C[6a]) +RUI H7 H(C[6a]C[6a,6a]C[6a]) +RUI HC14 H(C[5a]C[5a]2) +RUI HC15 H(C[5a]C[5a]2) +RUI HC16 H(C[5a]C[5a]2) +RUI HC17 H(C[5a]C[5a]2) +RUI HC18 H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUI O C2 deloc 1.250 0.020 1.250 0.020 -RUI C2 N single 1.337 0.020 1.337 0.020 -RUI C2 C single 1.490 0.020 1.490 0.020 -RUI N C4 single 1.337 0.020 1.337 0.020 -RUI H2 N single 1.016 0.010 0.899 0.007 -RUI C4 C3 aromatic 1.390 0.020 1.390 0.020 -RUI H1 C4 single 1.082 0.013 0.975 0.010 -RUI C3 C1 single 1.490 0.020 1.490 0.020 -RUI C3 RU metal 2.143 0.020 2.143 0.020 -RUI C1 C7 aromatic 1.390 0.020 1.390 0.020 -RUI C1 C aromatic 1.390 0.020 1.390 0.020 -RUI C7 N1 single 1.410 0.020 1.410 0.020 -RUI C7 C8 aromatic 1.390 0.020 1.390 0.020 -RUI C9 N1 single 1.337 0.020 1.337 0.020 -RUI N1 RU single 2.152 0.020 2.152 0.020 -RUI C11 C9 aromatic 1.390 0.020 1.390 0.020 -RUI H3 C9 single 1.082 0.013 0.975 0.010 -RUI C10 C11 aromatic 1.390 0.020 1.390 0.020 -RUI H4 C11 single 1.082 0.013 0.975 0.010 -RUI C8 C10 aromatic 1.390 0.020 1.390 0.020 -RUI H5 C10 single 1.082 0.013 0.975 0.010 -RUI C6 C8 aromatic 1.390 0.020 1.390 0.020 -RUI C5 C6 aromatic 1.390 0.020 1.390 0.020 -RUI H6 C6 single 1.082 0.013 0.975 0.010 -RUI C C5 aromatic 1.390 0.020 1.390 0.020 -RUI H7 C5 single 1.082 0.013 0.975 0.010 -RUI C13 O11 tripple 1.220 0.020 1.220 0.020 -RUI RU C13 metal 1.800 0.020 1.800 0.020 -RUI RU C14 metal 2.209 0.020 2.209 0.020 -RUI RU C15 metal 2.209 0.020 2.209 0.020 -RUI RU C16 metal 2.209 0.020 2.209 0.020 -RUI RU C17 metal 2.209 0.020 2.209 0.020 -RUI C18 RU metal 2.209 0.020 2.209 0.020 -RUI C14 C15 deloc 1.330 0.020 1.330 0.020 -RUI C14 C18 deloc 1.330 0.020 1.330 0.020 -RUI C15 C16 deloc 1.330 0.020 1.330 0.020 -RUI C16 C17 deloc 1.330 0.020 1.330 0.020 -RUI C17 C18 deloc 1.330 0.020 1.330 0.020 +RUI C3 RU SING n 1.89 0.03 1.89 0.03 +RUI N1 RU SING n 2.1 0.06 2.1 0.06 +RUI C13 RU SING n 1.89 0.03 1.89 0.03 +RUI RU C14 SING n 1.89 0.03 1.89 0.03 +RUI RU C15 SING n 1.89 0.03 1.89 0.03 +RUI RU C16 SING n 1.89 0.03 1.89 0.03 +RUI RU C17 SING n 1.89 0.03 1.89 0.03 +RUI RU C18 SING n 1.89 0.03 1.89 0.03 +RUI O C2 DOUBLE n 1.232 0.0104 1.232 0.0104 +RUI C2 N SINGLE y 1.359 0.0100 1.359 0.0100 +RUI C2 C SINGLE y 1.458 0.0100 1.458 0.0100 +RUI N C4 SINGLE y 1.354 0.0146 1.354 0.0146 +RUI C4 C3 DOUBLE y 1.391 0.0200 1.391 0.0200 +RUI C3 C1 SINGLE y 1.391 0.0200 1.391 0.0200 +RUI C1 C7 SINGLE y 1.445 0.0200 1.445 0.0200 +RUI C1 C DOUBLE y 1.406 0.0179 1.406 0.0179 +RUI C7 N1 DOUBLE y 1.359 0.0100 1.359 0.0100 +RUI C7 C8 SINGLE y 1.411 0.0100 1.411 0.0100 +RUI N1 C9 SINGLE y 1.325 0.0103 1.325 0.0103 +RUI C9 C11 DOUBLE y 1.402 0.0103 1.402 0.0103 +RUI C11 C10 SINGLE y 1.357 0.0130 1.357 0.0130 +RUI C10 C8 DOUBLE y 1.403 0.0144 1.403 0.0144 +RUI C8 C6 SINGLE y 1.430 0.0147 1.430 0.0147 +RUI C6 C5 DOUBLE y 1.347 0.0124 1.347 0.0124 +RUI C5 C SINGLE y 1.427 0.0125 1.427 0.0125 +RUI O11 C13 DOUBLE n 1.414 0.0200 1.414 0.0200 +RUI C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +RUI C14 C18 DOUBLE y 1.411 0.0182 1.411 0.0182 +RUI C15 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 +RUI C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 +RUI C17 C18 SINGLE y 1.411 0.0182 1.411 0.0182 +RUI N H2 SINGLE n 1.013 0.0120 0.884 0.0200 +RUI C4 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +RUI C9 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +RUI C11 H4 SINGLE n 1.085 0.0150 0.941 0.0183 +RUI C10 H5 SINGLE n 1.085 0.0150 0.941 0.0175 +RUI C6 H6 SINGLE n 1.085 0.0150 0.942 0.0181 +RUI C5 H7 SINGLE n 1.085 0.0150 0.946 0.0200 +RUI C14 HC14 SINGLE n 1.085 0.0150 0.941 0.0156 +RUI C15 HC15 SINGLE n 1.085 0.0150 0.941 0.0156 +RUI C16 HC16 SINGLE n 1.085 0.0150 0.941 0.0156 +RUI C17 HC17 SINGLE n 1.085 0.0150 0.941 0.0156 +RUI C18 HC18 SINGLE n 1.085 0.0150 0.941 0.0156 loop_ _chem_comp_angle.comp_id @@ -148,92 +203,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUI O11 C13 RU 180.000 1.000 -RUI C13 RU C18 139.533 3.000 -RUI C13 RU C3 94.608 3.000 -RUI C13 RU N1 97.756 3.000 -RUI C13 RU C14 104.187 3.000 -RUI C13 RU C15 91.339 3.000 -RUI C13 RU C16 113.368 3.000 -RUI C13 RU C17 148.643 3.000 -RUI C18 RU C3 124.146 3.000 -RUI C18 RU N1 101.571 3.000 -RUI C3 RU N1 77.196 3.000 -RUI C14 RU C15 35.046 3.000 -RUI C14 RU C16 59.269 3.000 -RUI C15 RU C16 35.187 3.000 -RUI C14 RU C17 59.707 3.000 -RUI C15 RU C17 59.559 3.000 -RUI C16 RU C17 35.322 3.000 -RUI C18 RU C14 35.186 3.000 -RUI C3 RU C14 150.275 3.000 -RUI N1 RU C14 121.688 3.000 -RUI C18 RU C15 59.464 3.000 -RUI C3 RU C15 123.009 3.000 -RUI N1 RU C15 157.215 3.000 -RUI C18 RU C16 59.437 3.000 -RUI C3 RU C16 92.279 3.000 -RUI N1 RU C16 147.948 3.000 -RUI C18 RU C17 35.329 3.000 -RUI C3 RU C17 92.545 3.000 -RUI N1 RU C17 113.601 3.000 -RUI RU C18 C17 72.390 3.000 -RUI RU C18 C14 73.158 3.000 -RUI C17 C18 C14 108.000 3.000 -RUI C18 C17 C16 108.000 3.000 -RUI C18 C17 RU 72.281 3.000 -RUI C16 C17 RU 72.319 3.000 -RUI C17 C16 C15 108.000 3.000 -RUI C17 C16 RU 72.359 3.000 -RUI C15 C16 RU 73.087 3.000 -RUI C16 C15 RU 71.726 3.000 -RUI C16 C15 C14 108.000 3.000 -RUI RU C15 C14 72.513 3.000 -RUI C18 C14 RU 71.656 3.000 -RUI C18 C14 C15 108.000 3.000 -RUI RU C14 C15 72.441 3.000 -RUI RU C3 C4 120.000 3.000 -RUI RU C3 C1 120.000 3.000 -RUI C4 C3 C1 120.000 3.000 -RUI C3 C4 H1 120.000 3.000 -RUI C3 C4 N 120.000 3.000 -RUI H1 C4 N 120.000 3.000 -RUI C4 N H2 120.000 3.000 -RUI C4 N C2 120.000 3.000 -RUI H2 N C2 120.000 3.000 -RUI RU N1 C9 120.000 3.000 -RUI RU N1 C7 120.000 3.000 -RUI C9 N1 C7 120.000 3.000 -RUI N1 C9 H3 120.000 3.000 -RUI N1 C9 C11 120.000 3.000 -RUI H3 C9 C11 120.000 3.000 -RUI C9 C11 H4 120.000 3.000 -RUI C9 C11 C10 120.000 3.000 -RUI H4 C11 C10 120.000 3.000 -RUI C11 C10 H5 120.000 3.000 -RUI C11 C10 C8 120.000 3.000 -RUI H5 C10 C8 120.000 3.000 -RUI C10 C8 C7 120.000 3.000 -RUI C10 C8 C6 120.000 3.000 -RUI C7 C8 C6 120.000 3.000 -RUI C8 C7 C1 120.000 3.000 -RUI C8 C7 N1 120.000 3.000 -RUI C1 C7 N1 120.000 3.000 -RUI C8 C6 H6 120.000 3.000 -RUI C8 C6 C5 120.000 3.000 -RUI H6 C6 C5 120.000 3.000 -RUI C6 C5 H7 120.000 3.000 -RUI C6 C5 C 120.000 3.000 -RUI H7 C5 C 120.000 3.000 -RUI C5 C C1 120.000 3.000 -RUI C5 C C2 120.000 3.000 -RUI C1 C C2 120.000 3.000 -RUI C C1 C3 120.000 3.000 -RUI C C1 C7 120.000 3.000 -RUI C3 C1 C7 120.000 3.000 -RUI C C2 O 120.000 3.000 -RUI C C2 N 120.000 3.000 -RUI O C2 N 120.000 3.000 +RUI RU C13 O11 180.00 5.0 +RUI O C2 N 120.014 1.50 +RUI O C2 C 123.558 1.50 +RUI N C2 C 116.428 1.50 +RUI C2 N C4 122.936 1.50 +RUI C2 N H2 118.366 2.25 +RUI C4 N H2 118.698 3.00 +RUI N C4 C3 120.337 3.00 +RUI N C4 H1 118.345 1.50 +RUI C3 C4 H1 121.317 1.50 +RUI C4 C3 C1 120.337 3.00 +RUI C3 C1 C7 119.957 1.54 +RUI C3 C1 C 120.337 2.70 +RUI C7 C1 C 119.705 1.50 +RUI C1 C7 N1 117.882 1.50 +RUI C1 C7 C8 119.705 1.50 +RUI N1 C7 C8 122.413 1.50 +RUI C7 N1 C9 117.776 1.50 +RUI N1 C9 C11 123.949 1.50 +RUI N1 C9 H3 117.821 1.50 +RUI C11 C9 H3 118.230 1.50 +RUI C9 C11 C10 118.772 1.50 +RUI C9 C11 H4 120.507 1.50 +RUI C10 C11 H4 120.721 1.50 +RUI C11 C10 C8 119.830 1.50 +RUI C11 C10 H5 120.253 1.50 +RUI C8 C10 H5 119.917 1.50 +RUI C7 C8 C10 117.260 1.50 +RUI C7 C8 C6 119.156 1.50 +RUI C10 C8 C6 123.584 1.50 +RUI C8 C6 C5 121.195 1.50 +RUI C8 C6 H6 119.184 1.50 +RUI C5 C6 H6 119.621 1.50 +RUI C6 C5 C 120.902 1.50 +RUI C6 C5 H7 119.684 1.50 +RUI C C5 H7 119.414 1.50 +RUI C2 C C1 119.623 2.14 +RUI C2 C C5 121.041 1.66 +RUI C1 C C5 119.336 2.14 +RUI C15 C14 C18 108.000 1.50 +RUI C15 C14 HC14 126.000 2.30 +RUI C18 C14 HC14 126.000 2.30 +RUI C14 C15 C16 108.000 1.50 +RUI C14 C15 HC15 126.000 2.30 +RUI C16 C15 HC15 126.000 2.30 +RUI C15 C16 C17 108.000 1.50 +RUI C15 C16 HC16 126.000 2.30 +RUI C17 C16 HC16 126.000 2.30 +RUI C16 C17 C18 108.000 1.50 +RUI C16 C17 HC17 126.000 2.30 +RUI C18 C17 HC17 126.000 2.30 +RUI C14 C18 C17 108.000 1.50 +RUI C14 C18 HC18 126.000 2.30 +RUI C17 C18 HC18 126.000 2.30 +RUI C3 RU N1 75.522 5.0 +RUI C3 RU C13 75.521 5.0 +RUI C3 RU C14 171.521 5.0 +RUI C3 RU C15 123.523 5.0 +RUI C3 RU C16 92.478 5.0 +RUI C3 RU C17 99.522 5.0 +RUI C3 RU C18 138.591 5.0 +RUI N1 RU C13 75.522 5.0 +RUI N1 RU C14 110.212 5.0 +RUI N1 RU C15 154.756 5.0 +RUI N1 RU C16 154.756 5.0 +RUI N1 RU C17 110.212 5.0 +RUI N1 RU C18 90.0 5.0 +RUI C13 RU C14 99.522 5.0 +RUI C13 RU C15 92.478 5.0 +RUI C13 RU C16 123.523 5.0 +RUI C13 RU C17 171.521 5.0 +RUI C13 RU C18 138.591 5.0 +RUI C14 RU C15 49.116 5.0 +RUI C14 RU C16 84.521 5.0 +RUI C14 RU C17 84.523 5.0 +RUI C14 RU C18 49.119 5.0 +RUI C15 RU C16 49.119 5.0 +RUI C15 RU C17 84.521 5.0 +RUI C15 RU C18 84.52 5.0 +RUI C16 RU C17 49.116 5.0 +RUI C16 RU C18 84.52 5.0 +RUI C17 RU C18 49.119 5.0 loop_ _chem_comp_tor.comp_id @@ -245,68 +296,137 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUI var_1 O11 C13 RU N1 -135.622 20.000 3 -RUI var_2 C13 RU C14 C18 171.794 20.000 3 -RUI var_3 C13 RU C15 C16 -130.519 20.000 3 -RUI var_4 C13 RU C16 C17 172.795 20.000 3 -RUI var_5 C13 RU C17 C18 103.046 20.000 3 -RUI var_6 C13 RU C18 C14 -12.311 20.000 3 -RUI var_7 RU C18 C17 C16 63.865 20.000 3 -RUI var_8 C18 C17 C16 C15 0.373 20.000 3 -RUI CONST_1 C17 C16 C15 RU -63.688 0.000 0 -RUI var_9 C18 C14 C15 C16 -0.157 20.000 3 -RUI var_10 C13 RU C3 C4 80.100 20.000 3 -RUI CONST_2 RU C3 C1 C 180.000 0.000 0 -RUI CONST_3 RU C3 C4 N 0.000 0.000 0 -RUI CONST_4 C3 C4 N C2 0.000 0.000 0 -RUI var_11 C13 RU N1 C9 -90.551 20.000 3 -RUI CONST_5 RU N1 C9 C11 0.000 0.000 0 -RUI CONST_6 N1 C9 C11 C10 0.000 0.000 0 -RUI CONST_7 C9 C11 C10 C8 0.000 0.000 0 -RUI CONST_8 C11 C10 C8 C6 180.000 0.000 0 -RUI CONST_9 C10 C8 C7 C1 179.129 0.000 0 -RUI CONST_10 C8 C7 N1 RU 180.000 0.000 0 -RUI CONST_11 C10 C8 C6 C5 180.000 0.000 0 -RUI CONST_12 C8 C6 C5 C 0.000 0.000 0 -RUI CONST_13 C6 C5 C C2 180.000 0.000 0 -RUI CONST_14 C5 C C1 C3 178.710 0.000 0 -RUI CONST_15 C C1 C7 C8 -0.356 0.000 0 -RUI CONST_16 C5 C C2 O 180.000 0.000 0 -RUI CONST_17 C C2 N C4 0.000 0.000 0 +RUI const_13 C11 C10 C8 C7 0.000 0.0 1 +RUI const_16 H5 C10 C8 C6 0.000 0.0 1 +RUI const_57 C5 C6 C8 C7 0.000 0.0 1 +RUI const_60 H6 C6 C8 C10 0.000 0.0 1 +RUI const_61 C C5 C6 C8 0.000 0.0 1 +RUI const_64 H7 C5 C6 H6 0.000 0.0 1 +RUI const_65 C1 C C5 C6 0.000 0.0 1 +RUI const_68 C2 C C5 H7 0.000 0.0 1 +RUI const_17 C18 C14 C15 C16 0.000 0.0 1 +RUI const_20 HC14 C14 C15 HC15 0.000 0.0 1 +RUI const_73 C15 C14 C18 C17 0.000 0.0 1 +RUI const_76 HC14 C14 C18 HC18 0.000 0.0 1 +RUI const_21 C14 C15 C16 C17 0.000 0.0 1 +RUI const_24 HC15 C15 C16 HC16 0.000 0.0 1 +RUI const_25 C15 C16 C17 C18 0.000 0.0 1 +RUI const_28 HC16 C16 C17 HC17 0.000 0.0 1 +RUI const_69 C1 C C2 N 0.000 0.0 1 +RUI const_72 C5 C C2 O 0.000 0.0 1 +RUI const_33 C C2 N C4 0.000 0.0 1 +RUI const_36 O C2 N H2 0.000 0.0 1 +RUI const_29 C16 C17 C18 C14 0.000 0.0 1 +RUI const_32 HC17 C17 C18 HC18 0.000 0.0 1 +RUI const_37 C3 C4 N C2 0.000 0.0 1 +RUI const_40 H1 C4 N H2 0.000 0.0 1 +RUI const_41 C1 C3 C4 N 0.000 0.0 1 +RUI const_43 C C1 C3 C4 0.000 0.0 1 +RUI const_45 C2 C C1 C3 0.000 0.0 1 +RUI const_48 C5 C C1 C7 0.000 0.0 1 +RUI const_49 C C1 C7 C8 0.000 0.0 1 +RUI const_52 C3 C1 C7 N1 0.000 0.0 1 +RUI const_53 C1 C7 C8 C6 0.000 0.0 1 +RUI const_56 N1 C7 C8 C10 0.000 0.0 1 +RUI const_sp2_sp2_1 C8 C7 N1 C9 0.000 0.0 1 +RUI const_sp2_sp2_3 C11 C9 N1 C7 0.000 0.0 1 +RUI const_sp2_sp2_5 C10 C11 C9 N1 0.000 0.0 1 +RUI const_sp2_sp2_8 H4 C11 C9 H3 0.000 0.0 1 +RUI const_sp2_sp2_9 C8 C10 C11 C9 0.000 0.0 1 +RUI const_12 H5 C10 C11 H4 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RUI plan-1 C2 0.020 -RUI plan-1 O 0.020 -RUI plan-1 N 0.020 -RUI plan-1 C 0.020 -RUI plan-1 C4 0.020 -RUI plan-1 C3 0.020 -RUI plan-1 H2 0.020 -RUI plan-1 H1 0.020 -RUI plan-1 C1 0.020 -RUI plan-1 RU 0.020 -RUI plan-1 C7 0.020 -RUI plan-1 C6 0.020 -RUI plan-1 C5 0.020 -RUI plan-1 N1 0.020 -RUI plan-1 C8 0.020 -RUI plan-1 C9 0.020 -RUI plan-1 C11 0.020 -RUI plan-1 C10 0.020 -RUI plan-1 H3 0.020 -RUI plan-1 H4 0.020 -RUI plan-1 H5 0.020 -RUI plan-1 H6 0.020 -RUI plan-1 H7 0.020 -RUI plan-2 C13 0.020 -RUI plan-2 O11 0.020 -RUI plan-2 RU 0.020 -RUI plan-4 C15 0.020 -RUI plan-4 C18 0.020 -RUI plan-4 C16 0.020 -RUI plan-4 C15 0.020 -RUI plan-4 C17 0.020 +RUI plan-1 C1 0.020 +RUI plan-1 C10 0.020 +RUI plan-1 C11 0.020 +RUI plan-1 C6 0.020 +RUI plan-1 C7 0.020 +RUI plan-1 C8 0.020 +RUI plan-1 C9 0.020 +RUI plan-1 H3 0.020 +RUI plan-1 H4 0.020 +RUI plan-1 H5 0.020 +RUI plan-1 N1 0.020 +RUI plan-2 C 0.020 +RUI plan-2 C1 0.020 +RUI plan-2 C10 0.020 +RUI plan-2 C2 0.020 +RUI plan-2 C3 0.020 +RUI plan-2 C5 0.020 +RUI plan-2 C6 0.020 +RUI plan-2 C7 0.020 +RUI plan-2 C8 0.020 +RUI plan-2 H6 0.020 +RUI plan-2 H7 0.020 +RUI plan-2 N1 0.020 +RUI plan-3 C 0.020 +RUI plan-3 C1 0.020 +RUI plan-3 C2 0.020 +RUI plan-3 C3 0.020 +RUI plan-3 C4 0.020 +RUI plan-3 C5 0.020 +RUI plan-3 C7 0.020 +RUI plan-3 H1 0.020 +RUI plan-3 H2 0.020 +RUI plan-3 N 0.020 +RUI plan-3 O 0.020 +RUI plan-4 C14 0.020 +RUI plan-4 C15 0.020 +RUI plan-4 C16 0.020 +RUI plan-4 C17 0.020 +RUI plan-4 C18 0.020 +RUI plan-4 HC14 0.020 +RUI plan-4 HC15 0.020 +RUI plan-4 HC16 0.020 +RUI plan-4 HC17 0.020 +RUI plan-4 HC18 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUI ring-1 C7 YES +RUI ring-1 N1 YES +RUI ring-1 C9 YES +RUI ring-1 C11 YES +RUI ring-1 C10 YES +RUI ring-1 C8 YES +RUI ring-2 C1 YES +RUI ring-2 C7 YES +RUI ring-2 C8 YES +RUI ring-2 C6 YES +RUI ring-2 C5 YES +RUI ring-2 C YES +RUI ring-3 C2 YES +RUI ring-3 N YES +RUI ring-3 C4 YES +RUI ring-3 C3 YES +RUI ring-3 C1 YES +RUI ring-3 C YES +RUI ring-4 C14 YES +RUI ring-4 C15 YES +RUI ring-4 C16 YES +RUI ring-4 C17 YES +RUI ring-4 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUI acedrg 290 "dictionary generator" +RUI acedrg_database 12 "data source" +RUI rdkit 2019.09.1 "Chemoinformatics tool" +RUI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RUI servalcat 0.4.62 'optimization tool' diff --git a/r/RUO.cif b/r/RUO.cif index 25edf5047e..7efd2602e0 100644 --- a/r/RUO.cif +++ b/r/RUO.cif @@ -7,54 +7,188 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUO RUO 'oxo-centered triruthenium cluster ' NON-POLYMER 4 4 . +RUO RUO ruo NON-POLYMER 1 1 '.' data_comp_RUO +_chem_comp.id RUO +_chem_comp.name "oxo-centered triruthenium cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "O Ru3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2011-01-06 +_chem_comp.pdbx_modified_date 2011-04-22 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 319.209 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code RUO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 3ASE +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBJ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -RUO RU3 RU RU 0.000 -34.248 -29.427 -15.458 -RUO O1 O O 0.000 -35.047 -28.792 -13.834 -RUO RU1 RU RU 0.000 -34.713 -29.718 -12.212 -RUO RU2 RU RU 0.000 -36.167 -27.245 -13.825 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -RUO RU3 n/a O1 START -RUO O1 RU3 RU2 . -RUO RU1 O1 . . -RUO RU2 O1 . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +RUO O1 O1 O O 0 1 N N N N N N -36.161 -2.364 -20.915 O1 RUO 1 +RUO RU1 RU1 RU RU 0 0 N N N N N N -36.420 -1.104 -19.550 RU1 RUO 2 +RUO RU2 RU2 RU RU 0 0 N N N N N N -36.076 -1.796 -22.706 RU2 RUO 3 +RUO RU3 RU3 RU RU 0 0 N N N N N N -35.984 -4.197 -20.505 RU3 RUO 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUO RU1 O1 metal 1.881 0.020 1.881 0.020 -RUO RU2 O1 metal 1.881 0.020 1.881 0.020 -RUO O1 RU3 metal 1.881 0.020 1.881 0.020 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -RUO RU3 O1 RU1 120.000 3.000 -RUO RU3 O1 RU2 120.000 3.000 -RUO RU1 O1 RU2 120.000 3.000 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +RUO O1 RU1 SING N N 1 2.12 0.2 2.12 0.2 +RUO O1 RU2 SING N N 2 2.09 0.1 2.09 0.1 +RUO O1 RU3 SING N N 3 2.12 0.2 2.12 0.2 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +RUO InChI InChI 1.02 InChI=1S/O.3Ru +RUO InChIKey InChI 1.02 VRRCAPVAMMGJAC-UHFFFAOYSA-N +RUO SMILES_CANONICAL CACTVS 3.370 "[Ru][O]([Ru])[Ru]" +RUO SMILES CACTVS 3.370 "[Ru][O]([Ru])[Ru]" +RUO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 O([Ru])([Ru])[Ru] +RUO SMILES "OpenEye OEToolkits" 1.7.0 O([Ru])([Ru])[Ru] + +_pdbx_chem_comp_audit.comp_id RUO +_pdbx_chem_comp_audit.action_type 'Create component' +_pdbx_chem_comp_audit.date 2011-01-06 +_pdbx_chem_comp_audit.processing_site PDBJ + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +RUO O1 O 0.000 0.000 1 +RUO RU1 Ru 1.298 -0.751 2 +RUO RU2 Ru -1.300 -0.749 3 +RUO RU3 Ru 0.001 1.500 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +RUO O1 RU1 SINGLE NONE 1 +RUO O1 RU2 SINGLE NONE 2 +RUO O1 RU3 SINGLE NONE 3 + +_pdbe_chem_comp_rdkit_properties.comp_id RUO +_pdbe_chem_comp_rdkit_properties.exactmw 321.708 +_pdbe_chem_comp_rdkit_properties.amw 319.209 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 56.424 +_pdbe_chem_comp_rdkit_properties.tpsa 2.700 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.076 +_pdbe_chem_comp_rdkit_properties.CrippenMR 1.085 +_pdbe_chem_comp_rdkit_properties.chi0v 6.683 +_pdbe_chem_comp_rdkit_properties.chi1v 2.562 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.469 +_pdbe_chem_comp_rdkit_properties.chi1n 0.433 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.670 +_pdbe_chem_comp_rdkit_properties.kappa1 5.670 +_pdbe_chem_comp_rdkit_properties.kappa2 2.884 +_pdbe_chem_comp_rdkit_properties.kappa3 9.381 +_pdbe_chem_comp_rdkit_properties.Phi 4.089 + +_pdbe_chem_comp_external_mappings.comp_id RUO +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id RUO + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +RUO O1 0.650 -0.032 0.028 ETKDGv3 1 +RUO RU1 -1.272 -1.484 -0.061 ETKDGv3 2 +RUO RU2 -0.954 1.665 -0.035 ETKDGv3 3 +RUO RU3 1.576 -0.150 0.068 ETKDGv3 4 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RUO servalcat 0.4.62 'optimization tool' diff --git a/r/RUQ.cif b/r/RUQ.cif new file mode 100644 index 0000000000..e6d9b5d8bb --- /dev/null +++ b/r/RUQ.cif @@ -0,0 +1,80 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RUQ RUQ (dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper NON-POLYMER 3 2 . + +data_comp_RUQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUQ CU2 CU2 CU CU 2.00 19.247 28.693 20.914 +RUQ CU3 CU3 CU CU 2.00 18.976 28.922 18.635 +RUQ CU4 CU4 CU CU 3.00 16.648 28.662 20.775 +RUQ S1 S1 S S -2 17.880 30.399 20.080 +RUQ S2 S2 S S1 -1 14.784 28.904 21.994 +RUQ H1 H1 H HSH1 0 13.803 28.761 21.273 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUQ S1 S +RUQ S2 S(H) +RUQ H1 H(S) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUQ S1 CU2 SING n 2.34 0.14 2.34 0.14 +RUQ S1 CU3 SING n 2.34 0.14 2.34 0.14 +RUQ S1 CU4 SING n 2.24 0.04 2.24 0.04 +RUQ S2 CU4 SING n 2.24 0.04 2.24 0.04 +RUQ S2 H1 SINGLE n 1.338 0.0100 1.225 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RUQ CU4 S2 H1 109.47 5.0 +RUQ S1 CU4 S2 122.874 9.229 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUQ acedrg 290 "dictionary generator" +RUQ acedrg_database 12 "data source" +RUQ rdkit 2019.09.1 "Chemoinformatics tool" +RUQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RUQ servalcat 0.4.62 'optimization tool' diff --git a/r/RUR.cif b/r/RUR.cif index e8b33e080b..14e4d7ee9d 100644 --- a/r/RUR.cif +++ b/r/RUR.cif @@ -7,95 +7,97 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUR RUR '"[3,3'-(7,12-diethyl-3,8,13,17-tetra' NON-POLYMER 77 43 . +RUR RUR . NON-POLYMER 76 42 . data_comp_RUR + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUR O2D O OC -0.500 0.000 0.000 0.000 -RUR CGD C C 0.000 0.730 -0.460 0.906 -RUR O1D O OC -0.500 0.579 -0.141 2.106 -RUR CBD C CH2 0.000 1.816 -1.414 0.525 -RUR HBD H H 0.000 2.100 -1.258 -0.518 -RUR HBDA H H 0.000 1.473 -2.442 0.658 -RUR CAD C CH2 0.000 2.998 -1.162 1.408 -RUR HAD H H 0.000 2.631 -1.159 2.437 -RUR HADA H H 0.000 3.377 -0.169 1.156 -RUR C3D C CR5 0.000 4.123 -2.191 1.268 -RUR C2D C CR5 0.000 4.186 -3.602 1.865 -RUR CMD C CH3 0.000 3.128 -4.290 2.705 -RUR HMDB H H 0.000 2.815 -5.180 2.223 -RUR HMDA H H 0.000 3.529 -4.528 3.656 -RUR HMD H H 0.000 2.296 -3.645 2.826 -RUR C4D C CR5 0.000 5.375 -2.006 0.573 -RUR CHA C C1 0.000 5.856 -0.913 -0.140 -RUR HHA H H 0.000 5.106 -0.158 -0.306 -RUR ND N NR5 0.000 6.003 -3.186 0.759 -RUR C1D C CR5 0.000 5.454 -4.173 1.493 -RUR CHD C C1 0.000 6.000 -5.423 1.778 -RUR HHD H H 0.000 5.282 -6.115 2.184 -RUR RU RU RU 0.000 8.145 -3.400 0.087 -RUR NB N NR5 0.000 10.217 -3.628 -0.783 -RUR C4B C CR5 0.000 10.963 -4.666 -0.437 -RUR C3B C CR5 0.000 12.188 -4.417 -1.111 -RUR CAB C CH2 0.000 13.362 -5.368 -1.006 -RUR HAB H H 0.000 13.266 -6.003 -1.889 -RUR H33 H H 0.000 13.147 -5.956 -0.112 -RUR CBB C CH3 0.000 14.580 -4.896 -0.937 -RUR H34 H H 0.000 14.744 -4.343 -1.808 -RUR HBBA H H 0.000 14.627 -4.297 -0.083 -RUR HBB H H 0.000 15.223 -5.716 -0.871 -RUR C2B C CR5 0.000 12.097 -3.276 -1.795 -RUR CMB C CH3 0.000 13.148 -2.633 -2.683 -RUR HMBB H H 0.000 12.786 -2.574 -3.677 -RUR HMBA H H 0.000 13.364 -1.657 -2.329 -RUR HMB H H 0.000 14.033 -3.216 -2.666 -RUR C1B C CR5 0.000 10.783 -2.742 -1.594 -RUR CHB C C1 0.000 10.190 -1.581 -2.063 -RUR HHB H H 0.000 10.656 -1.151 -2.934 -RUR NC N NR5 0.000 8.300 -5.457 1.006 -RUR C4C C CR5 0.000 7.273 -5.969 1.649 -RUR C3C C CR5 0.000 7.843 -7.182 2.144 -RUR CAC C CH2 0.000 7.045 -8.174 2.967 -RUR HAC H H 0.000 7.302 -9.139 2.527 -RUR H35 H H 0.000 6.007 -7.931 2.729 -RUR CBC C CH3 0.000 7.194 -8.231 4.266 -RUR H36 H H 0.000 8.195 -8.463 4.449 -RUR HBCA H H 0.000 6.938 -7.291 4.644 -RUR HBC H H 0.000 6.552 -8.977 4.614 -RUR C2C C CR5 0.000 9.118 -7.278 1.765 -RUR CMC C CH3 0.000 10.074 -8.422 2.074 -RUR HMCB H H 0.000 9.529 -9.326 2.169 -RUR HMCA H H 0.000 10.779 -8.519 1.288 -RUR HMC H H 0.000 10.586 -8.224 2.981 -RUR C1C C CR5 0.000 9.451 -6.116 0.997 -RUR CHC C C1 0.000 10.618 -5.723 0.384 -RUR HHC H H 0.000 11.444 -6.383 0.588 -RUR NA N NT 0.000 7.990 -1.466 -1.111 -RUR C1A C CR5 0.000 7.083 -0.582 -0.683 -RUR C4A C CR5 0.000 9.093 -0.890 -1.588 -RUR C3A C CR5 0.000 8.835 0.528 -1.489 -RUR CMA C CH3 0.000 9.811 1.598 -1.930 -RUR HMAB H H 0.000 9.371 2.189 -2.692 -RUR HMAA H H 0.000 10.058 2.215 -1.105 -RUR HMA H H 0.000 10.692 1.142 -2.304 -RUR C2A C CR5 0.000 7.624 0.722 -0.968 -RUR CAA C CH2 0.000 6.937 2.058 -0.642 -RUR HAA H H 0.000 7.702 2.829 -0.755 -RUR HAAA H H 0.000 6.634 1.998 0.405 -RUR CBA C CH2 0.000 5.734 2.409 -1.498 -RUR HBA H H 0.000 5.067 3.057 -0.925 -RUR HBAA H H 0.000 5.207 1.490 -1.763 -RUR CGA C C 0.000 6.164 3.110 -2.738 -RUR O1A O OC -0.500 7.243 3.743 -2.767 -RUR O2A O OC -0.500 5.458 3.069 -3.769 +RUR RU RU RU RU 2.00 -0.749 -23.202 -4.143 +RUR CHA CHA C C1 0 -0.240 -20.404 -5.997 +RUR CHB CHB C C1 0 -2.721 -24.497 -6.587 +RUR CHC CHC C C1 0 -0.659 -26.216 -2.578 +RUR CHD CHD C C1 0 0.755 -21.740 -1.472 +RUR C1A C1A C CR5 0 -1.100 -21.348 -6.588 +RUR C2A C2A C CR5 0 -1.826 -21.219 -7.757 +RUR C3A C3A C CR5 0 -2.535 -22.378 -7.925 +RUR C4A C4A C CR5 0 -2.248 -23.197 -6.856 +RUR CMA CMA C CH3 0 -3.459 -22.671 -9.079 +RUR CAA CAA C CH2 0 -1.832 -20.019 -8.670 +RUR CBA CBA C CH2 0 -2.780 -18.904 -8.235 +RUR CGA CGA C C 0 -4.253 -19.147 -8.553 +RUR O1A O1A O O 0 -4.660 -18.860 -9.698 +RUR O2A O2A O OC -1 -4.976 -19.621 -7.652 +RUR C1B C1B C CR5 0 -2.343 -25.425 -5.595 +RUR C2B C2B C CR5 0 -2.614 -26.772 -5.538 +RUR C3B C3B C CR5 0 -2.033 -27.259 -4.398 +RUR C4B C4B C CR5 0 -1.388 -26.202 -3.783 +RUR CMB CMB C CH3 0 -3.419 -27.580 -6.525 +RUR CAB CAB C CH2 0 -2.071 -28.686 -3.910 +RUR CBB CBB C CH3 0 -0.875 -29.500 -4.383 +RUR C1C C1C C CR5 0 -0.144 -25.152 -1.811 +RUR C2C C2C C CR5 0 0.277 -25.166 -0.501 +RUR C3C C3C C CR5 0 0.669 -23.892 -0.184 +RUR C4C C4C C CR5 0 0.477 -23.111 -1.309 +RUR CMC CMC C CH3 0 0.303 -26.351 0.430 +RUR CAC CAC C CH2 0 1.215 -23.425 1.142 +RUR CBC CBC C CH3 0 2.736 -23.477 1.202 +RUR C1D C1D C CR5 0 0.725 -20.934 -2.628 +RUR C2D C2D C CR5 0 1.297 -19.700 -2.830 +RUR C3D C3D C CR5 0 1.017 -19.320 -4.114 +RUR C4D C4D C CR5 0 0.287 -20.343 -4.692 +RUR CMD CMD C CH3 0 2.076 -18.878 -1.834 +RUR CAD CAD C CH2 0 1.425 -18.028 -4.776 +RUR CBD CBD C CH2 0 0.399 -16.905 -4.643 +RUR CGD CGD C C 0 0.783 -15.609 -5.351 +RUR O1D O1D O O 0 1.559 -14.828 -4.762 +RUR O2D O2D O OC -1 0.303 -15.396 -6.484 +RUR NA NA N NRD5 -1 -1.372 -22.556 -6.039 +RUR NB NB N NRD5 0 -1.582 -25.085 -4.524 +RUR NC NC N NRD5 -1 -0.028 -23.890 -2.295 +RUR ND ND N NRD5 0 0.122 -21.329 -3.777 +RUR HHA HHA H H 0 -0.031 -19.662 -6.545 +RUR HHB HHB H H 0 -3.360 -24.822 -7.203 +RUR HHC HHC H H 0 -0.558 -27.072 -2.190 +RUR HHD HHD H H 0 1.072 -21.306 -0.694 +RUR HMA HMA H H 0 -3.687 -23.613 -9.099 +RUR HMAA HMAA H H 0 -3.024 -22.441 -9.916 +RUR HMAB HMAB H H 0 -4.272 -22.147 -8.985 +RUR HAA HAA H H 0 -2.066 -20.293 -9.583 +RUR HAAA HAAA H H 0 -0.923 -19.650 -8.722 +RUR HBA HBA H H 0 -2.502 -18.066 -8.672 +RUR HBAA HBAA H H 0 -2.689 -18.774 -7.263 +RUR HMB HMB H H 0 -3.007 -28.449 -6.657 +RUR HMBA HMBA H H 0 -3.458 -27.123 -7.379 +RUR HMBB HMBB H H 0 -4.321 -27.701 -6.186 +RUR HAB HAB H H 0 -2.898 -29.122 -4.219 +RUR H33 H33 H H 0 -2.090 -28.692 -2.925 +RUR HBB HBB H H 0 -0.945 -30.411 -4.043 +RUR HBBA HBBA H H 0 -0.052 -29.094 -4.052 +RUR H34 H34 H H 0 -0.858 -29.519 -5.357 +RUR HMC HMC H H 0 1.090 -26.312 0.996 +RUR HMCA HMCA H H 0 0.329 -27.176 -0.078 +RUR HMCB HMCB H H 0 -0.493 -26.343 0.987 +RUR HAC HAC H H 0 0.848 -23.979 1.868 +RUR H35 H35 H H 0 0.923 -22.499 1.306 +RUR HBC HBC H H 0 3.039 -23.167 2.076 +RUR HBCA HBCA H H 0 3.110 -22.903 0.508 +RUR H36 H36 H H 0 3.037 -24.393 1.061 +RUR HMD HMD H H 0 2.886 -18.539 -2.248 +RUR HMDA HMDA H H 0 2.322 -19.420 -1.069 +RUR HMDB HMDB H H 0 1.532 -18.131 -1.535 +RUR HAD HAD H H 0 1.587 -18.190 -5.731 +RUR HADA HADA H H 0 2.279 -17.719 -4.405 +RUR HBD HBD H H 0 0.264 -16.712 -3.687 +RUR HBDA HBDA H H 0 -0.461 -17.218 -5.006 loop_ _chem_comp_tree.comp_id @@ -103,185 +105,267 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RUR O2D n/a CGD START -RUR CGD O2D CBD . -RUR O1D CGD . . -RUR CBD CGD CAD . -RUR HBD CBD . . -RUR HBDA CBD . . -RUR CAD CBD C3D . -RUR HAD CAD . . -RUR HADA CAD . . -RUR C3D CAD C4D . -RUR C2D C3D CMD . -RUR CMD C2D HMD . -RUR HMDB CMD . . -RUR HMDA CMD . . -RUR HMD CMD . . -RUR C4D C3D ND . -RUR CHA C4D HHA . -RUR HHA CHA . . -RUR ND C4D RU . -RUR C1D ND CHD . -RUR CHD C1D HHD . -RUR HHD CHD . . -RUR RU ND NA . -RUR NB RU C1B . -RUR C4B NB C3B . -RUR C3B C4B C2B . -RUR CAB C3B CBB . -RUR HAB CAB . . -RUR H33 CAB . . -RUR CBB CAB HBB . -RUR H34 CBB . . -RUR HBBA CBB . . -RUR HBB CBB . . -RUR C2B C3B CMB . -RUR CMB C2B HMB . -RUR HMBB CMB . . -RUR HMBA CMB . . -RUR HMB CMB . . -RUR C1B NB CHB . -RUR CHB C1B HHB . -RUR HHB CHB . . -RUR NC RU C1C . -RUR C4C NC C3C . -RUR C3C C4C C2C . -RUR CAC C3C CBC . -RUR HAC CAC . . -RUR H35 CAC . . -RUR CBC CAC HBC . -RUR H36 CBC . . -RUR HBCA CBC . . -RUR HBC CBC . . -RUR C2C C3C CMC . -RUR CMC C2C HMC . -RUR HMCB CMC . . -RUR HMCA CMC . . -RUR HMC CMC . . -RUR C1C NC CHC . -RUR CHC C1C HHC . -RUR HHC CHC . . -RUR NA RU C4A . -RUR C1A NA . . -RUR C4A NA C3A . -RUR C3A C4A C2A . -RUR CMA C3A HMA . -RUR HMAB CMA . . -RUR HMAA CMA . . -RUR HMA CMA . . -RUR C2A C3A CAA . -RUR CAA C2A CBA . -RUR HAA CAA . . -RUR HAAA CAA . . -RUR CBA CAA CGA . -RUR HBA CBA . . -RUR HBAA CBA . . -RUR CGA CBA O2A . -RUR O1A CGA . . -RUR O2A CGA . END -RUR CHA C1A . ADD -RUR CHB C4A . ADD -RUR CHC C4B . ADD -RUR CHD C4C . ADD -RUR C1A C2A . ADD -RUR C1B C2B . ADD -RUR C1C C2C . ADD -RUR C1D C2D . ADD +RUR O2D n/a CGD START +RUR CGD O2D CBD . +RUR O1D CGD . . +RUR CBD CGD CAD . +RUR HBD CBD . . +RUR HBDA CBD . . +RUR CAD CBD C3D . +RUR HAD CAD . . +RUR HADA CAD . . +RUR C3D CAD C4D . +RUR C2D C3D CMD . +RUR CMD C2D HMD . +RUR HMDB CMD . . +RUR HMDA CMD . . +RUR HMD CMD . . +RUR C4D C3D ND . +RUR CHA C4D HHA . +RUR HHA CHA . . +RUR ND C4D RU . +RUR C1D ND CHD . +RUR CHD C1D HHD . +RUR HHD CHD . . +RUR RU ND NA . +RUR NB RU C1B . +RUR C4B NB C3B . +RUR C3B C4B C2B . +RUR CAB C3B CBB . +RUR HAB CAB . . +RUR H33 CAB . . +RUR CBB CAB HBB . +RUR H34 CBB . . +RUR HBBA CBB . . +RUR HBB CBB . . +RUR C2B C3B CMB . +RUR CMB C2B HMB . +RUR HMBB CMB . . +RUR HMBA CMB . . +RUR HMB CMB . . +RUR C1B NB CHB . +RUR CHB C1B HHB . +RUR HHB CHB . . +RUR NC RU C1C . +RUR C4C NC C3C . +RUR C3C C4C C2C . +RUR CAC C3C CBC . +RUR HAC CAC . . +RUR H35 CAC . . +RUR CBC CAC HBC . +RUR H36 CBC . . +RUR HBCA CBC . . +RUR HBC CBC . . +RUR C2C C3C CMC . +RUR CMC C2C HMC . +RUR HMCB CMC . . +RUR HMCA CMC . . +RUR HMC CMC . . +RUR C1C NC CHC . +RUR CHC C1C HHC . +RUR HHC CHC . . +RUR NA RU C4A . +RUR C1A NA . . +RUR C4A NA C3A . +RUR C3A C4A C2A . +RUR CMA C3A HMA . +RUR HMAB CMA . . +RUR HMAA CMA . . +RUR HMA CMA . . +RUR C2A C3A CAA . +RUR CAA C2A CBA . +RUR HAA CAA . . +RUR HAAA CAA . . +RUR CBA CAA CGA . +RUR HBA CBA . . +RUR HBAA CBA . . +RUR CGA CBA O2A . +RUR O1A CGA . . +RUR O2A CGA . END +RUR CHA C1A . ADD +RUR CHB C4A . ADD +RUR CHC C4B . ADD +RUR CHD C4C . ADD +RUR C1A C2A . ADD +RUR C1B C2B . ADD +RUR C1C C2C . ADD +RUR C1D C2D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUR CHA C(C[5a]C[5a]N[5a])2(H) +RUR CHB C(C[5a]C[5a]N[5a])2(H) +RUR CHC C(C[5a]C[5a]N[5a])2(H) +RUR CHD C(C[5a]C[5a]N[5a])2(H) +RUR C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +RUR C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +RUR C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR CMA C(C[5a]C[5a]2)(H)3 +RUR CAA C(C[5a]C[5a]2)(CCHH)(H)2 +RUR CBA C(CC[5a]HH)(COO)(H)2 +RUR CGA C(CCHH)(O)2 +RUR O1A O(CCO) +RUR O2A O(CCO) +RUR C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +RUR C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +RUR C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR CMB C(C[5a]C[5a]2)(H)3 +RUR CAB C(C[5a]C[5a]2)(CH3)(H)2 +RUR CBB C(CC[5a]HH)(H)3 +RUR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +RUR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +RUR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR CMC C(C[5a]C[5a]2)(H)3 +RUR CAC C(C[5a]C[5a]2)(CH3)(H)2 +RUR CBC C(CC[5a]HH)(H)3 +RUR C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +RUR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +RUR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +RUR CMD C(C[5a]C[5a]2)(H)3 +RUR CAD C(C[5a]C[5a]2)(CCHH)(H)2 +RUR CBD C(CC[5a]HH)(COO)(H)2 +RUR CGD C(CCHH)(O)2 +RUR O1D O(CCO) +RUR O2D O(CCO) +RUR NA N[5a](C[5a]C[5a]C)2{2|C<4>} +RUR NB N[5a](C[5a]C[5a]C)2{2|C<4>} +RUR NC N[5a](C[5a]C[5a]C)2{2|C<4>} +RUR ND N[5a](C[5a]C[5a]C)2{2|C<4>} +RUR HHA H(CC[5a]2) +RUR HHB H(CC[5a]2) +RUR HHC H(CC[5a]2) +RUR HHD H(CC[5a]2) +RUR HMA H(CC[5a]HH) +RUR HMAA H(CC[5a]HH) +RUR HMAB H(CC[5a]HH) +RUR HAA H(CC[5a]CH) +RUR HAAA H(CC[5a]CH) +RUR HBA H(CCCH) +RUR HBAA H(CCCH) +RUR HMB H(CC[5a]HH) +RUR HMBA H(CC[5a]HH) +RUR HMBB H(CC[5a]HH) +RUR HAB H(CC[5a]CH) +RUR H33 H(CC[5a]CH) +RUR HBB H(CCHH) +RUR HBBA H(CCHH) +RUR H34 H(CCHH) +RUR HMC H(CC[5a]HH) +RUR HMCA H(CC[5a]HH) +RUR HMCB H(CC[5a]HH) +RUR HAC H(CC[5a]CH) +RUR H35 H(CC[5a]CH) +RUR HBC H(CCHH) +RUR HBCA H(CCHH) +RUR H36 H(CCHH) +RUR HMD H(CC[5a]HH) +RUR HMDA H(CC[5a]HH) +RUR HMDB H(CC[5a]HH) +RUR HAD H(CC[5a]CH) +RUR HADA H(CC[5a]CH) +RUR HBD H(CCCH) +RUR HBDA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUR CHA C1A double 1.483 0.020 1.483 0.020 -RUR CHA C4D single 1.483 0.020 1.483 0.020 -RUR HHA CHA single 1.082 0.013 0.975 0.010 -RUR CHB C4A double 1.483 0.020 1.483 0.020 -RUR CHB C1B single 1.483 0.020 1.483 0.020 -RUR HHB CHB single 1.082 0.013 0.975 0.010 -RUR CHC C4B double 1.483 0.020 1.483 0.020 -RUR CHC C1C single 1.483 0.020 1.483 0.020 -RUR HHC CHC single 1.082 0.013 0.975 0.010 -RUR CHD C4C single 1.483 0.020 1.483 0.020 -RUR CHD C1D double 1.483 0.020 1.483 0.020 -RUR HHD CHD single 1.082 0.013 0.975 0.010 -RUR C1A C2A single 1.490 0.020 1.490 0.020 -RUR C1A NA single 1.455 0.020 1.455 0.020 -RUR C2A C3A double 1.490 0.020 1.490 0.020 -RUR CAA C2A single 1.510 0.020 1.510 0.020 -RUR C3A C4A single 1.490 0.020 1.490 0.020 -RUR CMA C3A single 1.506 0.020 1.506 0.020 -RUR C4A NA single 1.455 0.020 1.455 0.020 -RUR HMA CMA single 1.089 0.010 0.989 0.005 -RUR HMAA CMA single 1.089 0.010 0.989 0.005 -RUR HMAB CMA single 1.089 0.010 0.989 0.005 -RUR CBA CAA single 1.524 0.020 1.524 0.020 -RUR HAA CAA single 1.089 0.010 0.989 0.005 -RUR HAAA CAA single 1.089 0.010 0.989 0.005 -RUR CGA CBA single 1.510 0.020 1.510 0.020 -RUR HBA CBA single 1.089 0.010 0.989 0.005 -RUR HBAA CBA single 1.089 0.010 0.989 0.005 -RUR O1A CGA deloc 1.250 0.020 1.250 0.020 -RUR O2A CGA deloc 1.250 0.020 1.250 0.020 -RUR C1B C2B single 1.490 0.020 1.490 0.020 -RUR C1B NB double 1.337 0.020 1.337 0.020 -RUR C2B C3B double 1.490 0.020 1.490 0.020 -RUR CMB C2B single 1.506 0.020 1.506 0.020 -RUR C3B C4B single 1.490 0.020 1.490 0.020 -RUR CAB C3B single 1.510 0.020 1.510 0.020 -RUR C4B NB single 1.337 0.020 1.337 0.020 -RUR HMB CMB single 1.089 0.010 0.989 0.005 -RUR HMBA CMB single 1.089 0.010 0.989 0.005 -RUR HMBB CMB single 1.089 0.010 0.989 0.005 -RUR CBB CAB single 1.513 0.020 1.513 0.020 -RUR HAB CAB single 1.089 0.010 0.989 0.005 -RUR HBB CBB single 1.089 0.010 0.989 0.005 -RUR HBBA CBB single 1.089 0.010 0.989 0.005 -RUR C1C C2C double 1.490 0.020 1.490 0.020 -RUR C1C NC single 1.337 0.020 1.337 0.020 -RUR C2C C3C single 1.490 0.020 1.490 0.020 -RUR CMC C2C single 1.506 0.020 1.506 0.020 -RUR C3C C4C double 1.490 0.020 1.490 0.020 -RUR CAC C3C single 1.510 0.020 1.510 0.020 -RUR C4C NC single 1.337 0.020 1.337 0.020 -RUR HMC CMC single 1.089 0.010 0.989 0.005 -RUR HMCA CMC single 1.089 0.010 0.989 0.005 -RUR HMCB CMC single 1.089 0.010 0.989 0.005 -RUR CBC CAC single 1.513 0.020 1.513 0.020 -RUR HAC CAC single 1.089 0.010 0.989 0.005 -RUR HBC CBC single 1.089 0.010 0.989 0.005 -RUR HBCA CBC single 1.089 0.010 0.989 0.005 -RUR C1D C2D single 1.490 0.020 1.490 0.020 -RUR C1D ND single 1.337 0.020 1.337 0.020 -RUR C2D C3D double 1.490 0.020 1.490 0.020 -RUR CMD C2D single 1.506 0.020 1.506 0.020 -RUR C4D C3D single 1.490 0.020 1.490 0.020 -RUR C3D CAD single 1.510 0.020 1.510 0.020 -RUR ND C4D double 1.337 0.020 1.337 0.020 -RUR HMD CMD single 1.089 0.010 0.989 0.005 -RUR HMDA CMD single 1.089 0.010 0.989 0.005 -RUR HMDB CMD single 1.089 0.010 0.989 0.005 -RUR CAD CBD single 1.524 0.020 1.524 0.020 -RUR HAD CAD single 1.089 0.010 0.989 0.005 -RUR HADA CAD single 1.089 0.010 0.989 0.005 -RUR CBD CGD single 1.510 0.020 1.510 0.020 -RUR HBD CBD single 1.089 0.010 0.989 0.005 -RUR HBDA CBD single 1.089 0.010 0.989 0.005 -RUR O1D CGD deloc 1.250 0.020 1.250 0.020 -RUR CGD O2D deloc 1.250 0.020 1.250 0.020 -RUR RU ND single 2.255 0.020 2.255 0.020 -RUR NC RU single 2.258 0.020 2.258 0.020 -RUR NA RU single 2.280 0.020 2.280 0.020 -RUR NB RU single 2.259 0.020 2.259 0.020 -RUR H33 CAB single 1.089 0.010 0.989 0.005 -RUR H34 CBB single 1.089 0.010 0.989 0.005 -RUR H35 CAC single 1.089 0.010 0.989 0.005 -RUR H36 CBC single 1.089 0.010 0.989 0.005 +RUR RU ND SING n 2.11 0.07 2.11 0.07 +RUR RU NC SING n 2.11 0.07 2.11 0.07 +RUR NA RU SING n 2.11 0.07 2.11 0.07 +RUR NB RU SING n 2.11 0.07 2.11 0.07 +RUR CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +RUR CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +RUR CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +RUR CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +RUR CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +RUR CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +RUR CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +RUR CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +RUR C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +RUR C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +RUR C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +RUR C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +RUR C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +RUR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +RUR C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +RUR CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +RUR CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +RUR CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +RUR CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +RUR C1B C2B SINGLE y 1.361 0.0165 1.361 0.0165 +RUR C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +RUR C2B C3B DOUBLE y 1.361 0.0149 1.361 0.0149 +RUR C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 +RUR C3B C4B SINGLE y 1.374 0.0147 1.374 0.0147 +RUR C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +RUR C4B NB SINGLE y 1.350 0.0200 1.350 0.0200 +RUR CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +RUR C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +RUR C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +RUR C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +RUR C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +RUR C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +RUR C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +RUR C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +RUR CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +RUR C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +RUR C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +RUR C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +RUR C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +RUR C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +RUR C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +RUR C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +RUR CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +RUR CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +RUR CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +RUR CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +RUR CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +RUR CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +RUR CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +RUR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +RUR CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +RUR CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +RUR CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +RUR CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +RUR CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CAB HAB SINGLE n 1.092 0.0100 0.985 0.0107 +RUR CAB H33 SINGLE n 1.092 0.0100 0.985 0.0107 +RUR CBB HBB SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CBB HBBA SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CBB H34 SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CAC HAC SINGLE n 1.092 0.0100 0.985 0.0107 +RUR CAC H35 SINGLE n 1.092 0.0100 0.985 0.0107 +RUR CBC HBC SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CBC HBCA SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CBC H36 SINGLE n 1.092 0.0100 0.975 0.0134 +RUR CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 +RUR CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +RUR CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +RUR CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +RUR CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -290,162 +374,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUR O2D CGD O1D 123.000 3.000 -RUR O2D CGD CBD 118.500 3.000 -RUR O1D CGD CBD 118.500 3.000 -RUR CGD CBD HBD 109.470 3.000 -RUR CGD CBD HBDA 109.470 3.000 -RUR CGD CBD CAD 109.470 3.000 -RUR HBD CBD HBDA 107.900 3.000 -RUR HBD CBD CAD 109.470 3.000 -RUR HBDA CBD CAD 109.470 3.000 -RUR CBD CAD HAD 109.470 3.000 -RUR CBD CAD HADA 109.470 3.000 -RUR CBD CAD C3D 109.470 3.000 -RUR HAD CAD HADA 107.900 3.000 -RUR HAD CAD C3D 109.470 3.000 -RUR HADA CAD C3D 109.470 3.000 -RUR CAD C3D C2D 126.000 3.000 -RUR CAD C3D C4D 126.000 3.000 -RUR C2D C3D C4D 108.000 3.000 -RUR C3D C2D CMD 126.000 3.000 -RUR C3D C2D C1D 108.000 3.000 -RUR CMD C2D C1D 126.000 3.000 -RUR C2D CMD HMDB 109.470 3.000 -RUR C2D CMD HMDA 109.470 3.000 -RUR C2D CMD HMD 109.470 3.000 -RUR HMDB CMD HMDA 109.470 3.000 -RUR HMDB CMD HMD 109.470 3.000 -RUR HMDA CMD HMD 109.470 3.000 -RUR C3D C4D CHA 117.000 3.000 -RUR C3D C4D ND 108.000 3.000 -RUR CHA C4D ND 108.000 3.000 -RUR C4D CHA HHA 120.000 3.000 -RUR C4D CHA C1A 120.000 3.000 -RUR HHA CHA C1A 120.000 3.000 -RUR C4D ND C1D 108.000 3.000 -RUR C4D ND RU 108.000 3.000 -RUR C1D ND RU 108.000 3.000 -RUR ND C1D CHD 108.000 3.000 -RUR ND C1D C2D 108.000 3.000 -RUR CHD C1D C2D 117.000 3.000 -RUR C1D CHD HHD 120.000 3.000 -RUR C1D CHD C4C 120.000 3.000 -RUR HHD CHD C4C 120.000 3.000 -RUR ND RU NB 180.000 3.000 -RUR ND RU NC 90.000 3.000 -RUR ND RU NA 90.000 3.000 -RUR NB RU NC 90.000 3.000 -RUR NB RU NA 90.000 3.000 -RUR NC RU NA 180.000 3.000 -RUR RU NB C4B 108.000 3.000 -RUR RU NB C1B 108.000 3.000 -RUR C4B NB C1B 108.000 3.000 -RUR NB C4B C3B 108.000 3.000 -RUR NB C4B CHC 108.000 3.000 -RUR C3B C4B CHC 117.000 3.000 -RUR C4B C3B CAB 126.000 3.000 -RUR C4B C3B C2B 108.000 3.000 -RUR CAB C3B C2B 126.000 3.000 -RUR C3B CAB HAB 109.470 3.000 -RUR C3B CAB H33 109.470 3.000 -RUR C3B CAB CBB 109.470 3.000 -RUR HAB CAB H33 107.900 3.000 -RUR HAB CAB CBB 109.470 3.000 -RUR H33 CAB CBB 109.470 3.000 -RUR CAB CBB H34 109.470 3.000 -RUR CAB CBB HBBA 109.470 3.000 -RUR CAB CBB HBB 109.470 3.000 -RUR H34 CBB HBBA 109.470 3.000 -RUR H34 CBB HBB 109.470 3.000 -RUR HBBA CBB HBB 109.470 3.000 -RUR C3B C2B CMB 126.000 3.000 -RUR C3B C2B C1B 108.000 3.000 -RUR CMB C2B C1B 126.000 3.000 -RUR C2B CMB HMBB 109.470 3.000 -RUR C2B CMB HMBA 109.470 3.000 -RUR C2B CMB HMB 109.470 3.000 -RUR HMBB CMB HMBA 109.470 3.000 -RUR HMBB CMB HMB 109.470 3.000 -RUR HMBA CMB HMB 109.470 3.000 -RUR NB C1B CHB 108.000 3.000 -RUR NB C1B C2B 108.000 3.000 -RUR CHB C1B C2B 117.000 3.000 -RUR C1B CHB HHB 120.000 3.000 -RUR C1B CHB C4A 120.000 3.000 -RUR HHB CHB C4A 120.000 3.000 -RUR RU NC C4C 108.000 3.000 -RUR RU NC C1C 108.000 3.000 -RUR C4C NC C1C 108.000 3.000 -RUR NC C4C C3C 108.000 3.000 -RUR NC C4C CHD 108.000 3.000 -RUR C3C C4C CHD 117.000 3.000 -RUR C4C C3C CAC 126.000 3.000 -RUR C4C C3C C2C 108.000 3.000 -RUR CAC C3C C2C 126.000 3.000 -RUR C3C CAC HAC 109.470 3.000 -RUR C3C CAC H35 109.470 3.000 -RUR C3C CAC CBC 109.470 3.000 -RUR HAC CAC H35 107.900 3.000 -RUR HAC CAC CBC 109.470 3.000 -RUR H35 CAC CBC 109.470 3.000 -RUR CAC CBC H36 109.470 3.000 -RUR CAC CBC HBCA 109.470 3.000 -RUR CAC CBC HBC 109.470 3.000 -RUR H36 CBC HBCA 109.470 3.000 -RUR H36 CBC HBC 109.470 3.000 -RUR HBCA CBC HBC 109.470 3.000 -RUR C3C C2C CMC 126.000 3.000 -RUR C3C C2C C1C 108.000 3.000 -RUR CMC C2C C1C 126.000 3.000 -RUR C2C CMC HMCB 109.470 3.000 -RUR C2C CMC HMCA 109.470 3.000 -RUR C2C CMC HMC 109.470 3.000 -RUR HMCB CMC HMCA 109.470 3.000 -RUR HMCB CMC HMC 109.470 3.000 -RUR HMCA CMC HMC 109.470 3.000 -RUR NC C1C CHC 108.000 3.000 -RUR NC C1C C2C 108.000 3.000 -RUR CHC C1C C2C 117.000 3.000 -RUR C1C CHC HHC 120.000 3.000 -RUR C1C CHC C4B 120.000 3.000 -RUR HHC CHC C4B 120.000 3.000 -RUR RU NA C1A 109.500 3.000 -RUR RU NA C4A 109.500 3.000 -RUR C1A NA C4A 109.500 3.000 -RUR NA C1A CHA 108.000 3.000 -RUR NA C1A C2A 108.000 3.000 -RUR CHA C1A C2A 117.000 3.000 -RUR NA C4A C3A 108.000 3.000 -RUR NA C4A CHB 108.000 3.000 -RUR C3A C4A CHB 117.000 3.000 -RUR C4A C3A CMA 126.000 3.000 -RUR C4A C3A C2A 108.000 3.000 -RUR CMA C3A C2A 126.000 3.000 -RUR C3A CMA HMAB 109.470 3.000 -RUR C3A CMA HMAA 109.470 3.000 -RUR C3A CMA HMA 109.470 3.000 -RUR HMAB CMA HMAA 109.470 3.000 -RUR HMAB CMA HMA 109.470 3.000 -RUR HMAA CMA HMA 109.470 3.000 -RUR C3A C2A CAA 126.000 3.000 -RUR C3A C2A C1A 108.000 3.000 -RUR CAA C2A C1A 126.000 3.000 -RUR C2A CAA HAA 109.470 3.000 -RUR C2A CAA HAAA 109.470 3.000 -RUR C2A CAA CBA 109.470 3.000 -RUR HAA CAA HAAA 107.900 3.000 -RUR HAA CAA CBA 109.470 3.000 -RUR HAAA CAA CBA 109.470 3.000 -RUR CAA CBA HBA 109.470 3.000 -RUR CAA CBA HBAA 109.470 3.000 -RUR CAA CBA CGA 109.470 3.000 -RUR HBA CBA HBAA 107.900 3.000 -RUR HBA CBA CGA 109.470 3.000 -RUR HBAA CBA CGA 109.470 3.000 -RUR CBA CGA O1A 118.500 3.000 -RUR CBA CGA O2A 118.500 3.000 -RUR O1A CGA O2A 123.000 3.000 +RUR C1A CHA C4D 124.237 3.00 +RUR C1A CHA HHA 117.882 3.00 +RUR C4D CHA HHA 117.882 3.00 +RUR C4A CHB C1B 124.237 3.00 +RUR C4A CHB HHB 117.882 3.00 +RUR C1B CHB HHB 117.882 3.00 +RUR C4B CHC C1C 124.237 3.00 +RUR C4B CHC HHC 117.882 3.00 +RUR C1C CHC HHC 117.882 3.00 +RUR C4C CHD C1D 124.237 3.00 +RUR C4C CHD HHD 117.882 3.00 +RUR C1D CHD HHD 117.882 3.00 +RUR CHA C1A C2A 128.506 3.00 +RUR CHA C1A NA 122.751 3.00 +RUR C2A C1A NA 108.743 1.50 +RUR C1A C2A C3A 108.632 3.00 +RUR C1A C2A CAA 125.377 3.00 +RUR C3A C2A CAA 125.990 1.50 +RUR C2A C3A C4A 108.632 3.00 +RUR C2A C3A CMA 124.744 3.00 +RUR C4A C3A CMA 126.624 1.50 +RUR CHB C4A C3A 128.506 3.00 +RUR CHB C4A NA 122.751 3.00 +RUR C3A C4A NA 108.743 1.50 +RUR C3A CMA HMA 109.572 1.50 +RUR C3A CMA HMAA 109.572 1.50 +RUR C3A CMA HMAB 109.572 1.50 +RUR HMA CMA HMAA 109.322 1.87 +RUR HMA CMA HMAB 109.322 1.87 +RUR HMAA CMA HMAB 109.322 1.87 +RUR C2A CAA CBA 113.932 3.00 +RUR C2A CAA HAA 109.001 1.50 +RUR C2A CAA HAAA 109.001 1.50 +RUR CBA CAA HAA 108.631 1.50 +RUR CBA CAA HAAA 108.631 1.50 +RUR HAA CAA HAAA 107.419 2.31 +RUR CAA CBA CGA 114.716 3.00 +RUR CAA CBA HBA 108.790 1.50 +RUR CAA CBA HBAA 108.790 1.50 +RUR CGA CBA HBA 108.586 1.50 +RUR CGA CBA HBAA 108.586 1.50 +RUR HBA CBA HBAA 107.505 1.50 +RUR CBA CGA O1A 117.968 3.00 +RUR CBA CGA O2A 117.968 3.00 +RUR O1A CGA O2A 124.063 1.82 +RUR CHB C1B C2B 128.506 3.00 +RUR CHB C1B NB 122.751 3.00 +RUR C2B C1B NB 108.743 1.50 +RUR C1B C2B C3B 108.632 3.00 +RUR C1B C2B CMB 126.624 1.50 +RUR C3B C2B CMB 124.744 3.00 +RUR C2B C3B C4B 108.632 3.00 +RUR C2B C3B CAB 125.891 1.50 +RUR C4B C3B CAB 125.476 3.00 +RUR CHC C4B C3B 128.506 3.00 +RUR CHC C4B NB 122.751 3.00 +RUR C3B C4B NB 108.743 1.50 +RUR C2B CMB HMB 109.572 1.50 +RUR C2B CMB HMBA 109.572 1.50 +RUR C2B CMB HMBB 109.572 1.50 +RUR HMB CMB HMBA 109.322 1.87 +RUR HMB CMB HMBB 109.322 1.87 +RUR HMBA CMB HMBB 109.322 1.87 +RUR C3B CAB CBB 112.705 1.50 +RUR C3B CAB HAB 109.068 1.50 +RUR C3B CAB H33 109.068 1.50 +RUR CBB CAB HAB 108.996 1.50 +RUR CBB CAB H33 108.996 1.50 +RUR HAB CAB H33 107.849 1.50 +RUR CAB CBB HBB 109.532 1.50 +RUR CAB CBB HBBA 109.532 1.50 +RUR CAB CBB H34 109.532 1.50 +RUR HBB CBB HBBA 109.323 2.47 +RUR HBB CBB H34 109.323 2.47 +RUR HBBA CBB H34 109.323 2.47 +RUR CHC C1C C2C 128.506 3.00 +RUR CHC C1C NC 122.751 3.00 +RUR C2C C1C NC 108.743 1.50 +RUR C1C C2C C3C 108.632 3.00 +RUR C1C C2C CMC 126.624 1.50 +RUR C3C C2C CMC 124.744 3.00 +RUR C2C C3C C4C 108.632 3.00 +RUR C2C C3C CAC 125.891 1.50 +RUR C4C C3C CAC 125.476 3.00 +RUR CHD C4C C3C 128.506 3.00 +RUR CHD C4C NC 122.751 3.00 +RUR C3C C4C NC 108.743 1.50 +RUR C2C CMC HMC 109.572 1.50 +RUR C2C CMC HMCA 109.572 1.50 +RUR C2C CMC HMCB 109.572 1.50 +RUR HMC CMC HMCA 109.322 1.87 +RUR HMC CMC HMCB 109.322 1.87 +RUR HMCA CMC HMCB 109.322 1.87 +RUR C3C CAC CBC 112.705 1.50 +RUR C3C CAC HAC 109.068 1.50 +RUR C3C CAC H35 109.068 1.50 +RUR CBC CAC HAC 108.996 1.50 +RUR CBC CAC H35 108.996 1.50 +RUR HAC CAC H35 107.849 1.50 +RUR CAC CBC HBC 109.532 1.50 +RUR CAC CBC HBCA 109.532 1.50 +RUR CAC CBC H36 109.532 1.50 +RUR HBC CBC HBCA 109.323 2.47 +RUR HBC CBC H36 109.323 2.47 +RUR HBCA CBC H36 109.323 2.47 +RUR CHD C1D C2D 128.506 3.00 +RUR CHD C1D ND 122.751 3.00 +RUR C2D C1D ND 108.743 1.50 +RUR C1D C2D C3D 108.632 3.00 +RUR C1D C2D CMD 126.624 1.50 +RUR C3D C2D CMD 124.744 3.00 +RUR C2D C3D C4D 108.632 3.00 +RUR C2D C3D CAD 125.990 1.50 +RUR C4D C3D CAD 125.377 3.00 +RUR CHA C4D C3D 128.506 3.00 +RUR CHA C4D ND 122.751 3.00 +RUR C3D C4D ND 108.743 1.50 +RUR C2D CMD HMD 109.572 1.50 +RUR C2D CMD HMDA 109.572 1.50 +RUR C2D CMD HMDB 109.572 1.50 +RUR HMD CMD HMDA 109.322 1.87 +RUR HMD CMD HMDB 109.322 1.87 +RUR HMDA CMD HMDB 109.322 1.87 +RUR C3D CAD CBD 113.932 3.00 +RUR C3D CAD HAD 109.001 1.50 +RUR C3D CAD HADA 109.001 1.50 +RUR CBD CAD HAD 108.631 1.50 +RUR CBD CAD HADA 108.631 1.50 +RUR HAD CAD HADA 107.419 2.31 +RUR CAD CBD CGD 114.716 3.00 +RUR CAD CBD HBD 108.790 1.50 +RUR CAD CBD HBDA 108.790 1.50 +RUR CGD CBD HBD 108.586 1.50 +RUR CGD CBD HBDA 108.586 1.50 +RUR HBD CBD HBDA 107.505 1.50 +RUR CBD CGD O1D 117.968 3.00 +RUR CBD CGD O2D 117.968 3.00 +RUR O1D CGD O2D 124.063 1.82 +RUR C1A NA C4A 105.249 3.00 +RUR C1B NB C4B 105.249 3.00 +RUR C1C NC C4C 105.249 3.00 +RUR C1D ND C4D 105.249 3.00 +RUR NA RU NB 90.0 5.0 +RUR NA RU NC 180.0 5.0 +RUR NA RU ND 90.0 5.0 +RUR NB RU NC 90.0 5.0 +RUR NB RU ND 180.0 5.0 +RUR NC RU ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -457,137 +533,174 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUR var_1 O2D CGD CBD CAD 144.038 20.000 3 -RUR var_2 CGD CBD CAD C3D 171.946 20.000 3 -RUR var_3 CBD CAD C3D C4D 103.960 20.000 2 -RUR CONST_1 CAD C3D C2D CMD 0.000 0.000 0 -RUR var_4 C3D C2D CMD HMD 0.537 20.000 1 -RUR CONST_2 CAD C3D C4D ND 180.000 0.000 0 -RUR var_5 C3D C4D CHA C1A 180.000 20.000 1 -RUR var_6 C4D CHA C1A NA 30.000 20.000 1 -RUR CONST_3 C3D C4D ND RU 180.000 0.000 0 -RUR CONST_4 C4D ND C1D CHD 180.000 0.000 0 -RUR CONST_5 ND C1D C2D C3D 0.000 0.000 0 -RUR var_7 ND C1D CHD C4C 0.000 20.000 1 -RUR var_8 C1D CHD C4C NC 0.000 20.000 1 -RUR var_9 C1D ND RU NC 0.000 20.000 1 -RUR var_10 C4B NB RU NC 0.000 20.000 1 -RUR CONST_6 RU NB C4B C3B 180.000 0.000 0 -RUR CONST_7 NB C4B C3B C2B 0.000 0.000 0 -RUR var_11 C4B C3B CAB CBB -141.734 20.000 2 -RUR var_12 C3B CAB CBB HBB 179.997 20.000 3 -RUR CONST_8 C4B C3B C2B CMB 180.000 0.000 0 -RUR var_13 C3B C2B CMB HMB -2.242 20.000 1 -RUR CONST_9 RU NB C1B CHB 0.000 0.000 0 -RUR CONST_10 NB C1B C2B C3B 0.000 0.000 0 -RUR var_14 NB C1B CHB C4A 30.000 20.000 1 -RUR var_15 C1B CHB C4A NA -30.000 20.000 1 -RUR var_16 C4C NC RU ND 0.000 20.000 1 -RUR CONST_11 RU NC C4C C3C 180.000 0.000 0 -RUR CONST_12 NC C4C C3C C2C 0.000 0.000 0 -RUR var_17 C4C C3C CAC CBC -102.316 20.000 2 -RUR var_18 C3C CAC CBC HBC -179.990 20.000 3 -RUR CONST_13 C4C C3C C2C CMC 180.000 0.000 0 -RUR var_19 C3C C2C CMC HMC -90.286 20.000 1 -RUR CONST_14 RU NC C1C CHC 0.000 0.000 0 -RUR CONST_15 NC C1C C2C C3C 0.000 0.000 0 -RUR var_20 NC C1C CHC C4B 0.000 20.000 1 -RUR var_21 C1C CHC C4B NB 0.000 20.000 1 -RUR var_22 C1A NA RU ND 0.000 20.000 1 -RUR var_23 RU NA C1A CHA -30.000 20.000 1 -RUR CONST_16 NA C1A C2A C3A 0.000 0.000 0 -RUR CONST_17 RU NA C4A C3A -150.000 0.000 0 -RUR CONST_18 NA C4A C3A C2A 0.000 0.000 0 -RUR var_24 C4A C3A CMA HMA -0.465 20.000 1 -RUR CONST_19 C4A C3A C2A CAA 180.000 0.000 0 -RUR var_25 C3A C2A CAA CBA 111.931 20.000 2 -RUR var_26 C2A CAA CBA CGA -86.725 20.000 3 -RUR var_27 CAA CBA CGA O2A 154.360 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RUR chir_01 NA C1A C4A RU negativ -RUR chir_02 RU ND NB NC cross2 +RUR sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +RUR sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +RUR sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +RUR sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +RUR sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +RUR const_15 NB C1B C2B C3B 0.000 0.0 1 +RUR const_18 CHB C1B C2B CMB 0.000 0.0 1 +RUR const_91 C2B C1B NB C4B 0.000 0.0 1 +RUR const_19 C1B C2B C3B C4B 0.000 0.0 1 +RUR const_22 CMB C2B C3B CAB 0.000 0.0 1 +RUR sp2_sp3_19 C1B C2B CMB HMB 150.000 20.0 6 +RUR const_23 C2B C3B C4B NB 0.000 0.0 1 +RUR const_26 CAB C3B C4B CHC 0.000 0.0 1 +RUR sp2_sp3_26 C2B C3B CAB CBB -90.000 20.0 6 +RUR const_27 C3B C4B NB C1B 0.000 0.0 1 +RUR sp3_sp3_10 C3B CAB CBB HBB 180.000 10.0 3 +RUR sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +RUR sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +RUR sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +RUR sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +RUR const_29 NC C1C C2C C3C 0.000 0.0 1 +RUR const_32 CHC C1C C2C CMC 0.000 0.0 1 +RUR const_93 C2C C1C NC C4C 0.000 0.0 1 +RUR const_33 C1C C2C C3C C4C 0.000 0.0 1 +RUR const_36 CMC C2C C3C CAC 0.000 0.0 1 +RUR sp2_sp3_31 C1C C2C CMC HMC 150.000 20.0 6 +RUR const_37 C2C C3C C4C NC 0.000 0.0 1 +RUR const_40 CAC C3C C4C CHD 0.000 0.0 1 +RUR sp2_sp3_38 C2C C3C CAC CBC -90.000 20.0 6 +RUR const_41 C3C C4C NC C1C 0.000 0.0 1 +RUR sp3_sp3_19 C3C CAC CBC HBC 180.000 10.0 3 +RUR const_43 ND C1D C2D C3D 0.000 0.0 1 +RUR const_46 CHD C1D C2D CMD 0.000 0.0 1 +RUR const_95 C2D C1D ND C4D 0.000 0.0 1 +RUR const_47 C1D C2D C3D C4D 0.000 0.0 1 +RUR const_50 CMD C2D C3D CAD 0.000 0.0 1 +RUR sp2_sp3_43 C1D C2D CMD HMD 150.000 20.0 6 +RUR sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +RUR sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +RUR sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +RUR sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +RUR const_51 C2D C3D C4D ND 0.000 0.0 1 +RUR const_54 CAD C3D C4D CHA 0.000 0.0 1 +RUR sp2_sp3_50 C2D C3D CAD CBD -90.000 20.0 6 +RUR const_55 C3D C4D ND C1D 0.000 0.0 1 +RUR sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 +RUR sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 +RUR sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +RUR sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +RUR sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +RUR sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +RUR const_89 C2A C1A NA C4A 0.000 0.0 1 +RUR const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +RUR const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +RUR const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +RUR const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +RUR sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +RUR const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +RUR const_12 CMA C3A C4A CHB 0.000 0.0 1 +RUR sp2_sp3_7 C2A C3A CMA HMA 150.000 20.0 6 +RUR const_13 C3A C4A NA C1A 0.000 0.0 1 +RUR sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RUR plan-1 CHA 0.020 -RUR plan-1 C1A 0.020 -RUR plan-1 C4D 0.020 -RUR plan-1 HHA 0.020 -RUR plan-2 CHB 0.020 -RUR plan-2 C4A 0.020 -RUR plan-2 C1B 0.020 -RUR plan-2 HHB 0.020 -RUR plan-3 CHC 0.020 -RUR plan-3 C4B 0.020 -RUR plan-3 C1C 0.020 -RUR plan-3 HHC 0.020 -RUR plan-4 CHD 0.020 -RUR plan-4 C4C 0.020 -RUR plan-4 C1D 0.020 -RUR plan-4 HHD 0.020 -RUR plan-5 C1A 0.020 -RUR plan-5 CHA 0.020 -RUR plan-5 C2A 0.020 -RUR plan-5 NA 0.020 -RUR plan-5 C3A 0.020 -RUR plan-5 C4A 0.020 -RUR plan-5 CAA 0.020 -RUR plan-5 CMA 0.020 -RUR plan-5 CHB 0.020 -RUR plan-5 HHA 0.020 -RUR plan-5 HHB 0.020 -RUR plan-6 CGA 0.020 -RUR plan-6 CBA 0.020 -RUR plan-6 O1A 0.020 -RUR plan-6 O2A 0.020 -RUR plan-7 C1B 0.020 -RUR plan-7 CHB 0.020 -RUR plan-7 C2B 0.020 -RUR plan-7 NB 0.020 -RUR plan-7 C3B 0.020 -RUR plan-7 C4B 0.020 -RUR plan-7 CMB 0.020 -RUR plan-7 CAB 0.020 -RUR plan-7 CHC 0.020 -RUR plan-7 RU 0.020 -RUR plan-7 HHB 0.020 -RUR plan-7 HHC 0.020 -RUR plan-8 C1C 0.020 -RUR plan-8 CHC 0.020 -RUR plan-8 C2C 0.020 -RUR plan-8 NC 0.020 -RUR plan-8 C3C 0.020 -RUR plan-8 C4C 0.020 -RUR plan-8 CMC 0.020 -RUR plan-8 CAC 0.020 -RUR plan-8 CHD 0.020 -RUR plan-8 RU 0.020 -RUR plan-8 HHC 0.020 -RUR plan-8 HHD 0.020 -RUR plan-9 C1D 0.020 -RUR plan-9 CHD 0.020 -RUR plan-9 C2D 0.020 -RUR plan-9 ND 0.020 -RUR plan-9 C3D 0.020 -RUR plan-9 C4D 0.020 -RUR plan-9 CMD 0.020 -RUR plan-9 CAD 0.020 -RUR plan-9 CHA 0.020 -RUR plan-9 RU 0.020 -RUR plan-9 HHD 0.020 -RUR plan-9 HHA 0.020 -RUR plan-10 CGD 0.020 +RUR plan-1 C1B 0.020 +RUR plan-1 C2B 0.020 +RUR plan-1 C3B 0.020 +RUR plan-1 C4B 0.020 +RUR plan-1 CAB 0.020 +RUR plan-1 CHB 0.020 +RUR plan-1 CHC 0.020 +RUR plan-1 CMB 0.020 +RUR plan-1 NB 0.020 +RUR plan-2 C1C 0.020 +RUR plan-2 C2C 0.020 +RUR plan-2 C3C 0.020 +RUR plan-2 C4C 0.020 +RUR plan-2 CAC 0.020 +RUR plan-2 CHC 0.020 +RUR plan-2 CHD 0.020 +RUR plan-2 CMC 0.020 +RUR plan-2 NC 0.020 +RUR plan-3 C1D 0.020 +RUR plan-3 C2D 0.020 +RUR plan-3 C3D 0.020 +RUR plan-3 C4D 0.020 +RUR plan-3 CAD 0.020 +RUR plan-3 CHA 0.020 +RUR plan-3 CHD 0.020 +RUR plan-3 CMD 0.020 +RUR plan-3 ND 0.020 +RUR plan-4 C1A 0.020 +RUR plan-4 C2A 0.020 +RUR plan-4 C3A 0.020 +RUR plan-4 C4A 0.020 +RUR plan-4 CAA 0.020 +RUR plan-4 CHA 0.020 +RUR plan-4 CHB 0.020 +RUR plan-4 CMA 0.020 +RUR plan-4 NA 0.020 +RUR plan-5 C1A 0.020 +RUR plan-5 C4D 0.020 +RUR plan-5 CHA 0.020 +RUR plan-5 HHA 0.020 +RUR plan-6 C1B 0.020 +RUR plan-6 C4A 0.020 +RUR plan-6 CHB 0.020 +RUR plan-6 HHB 0.020 +RUR plan-7 C1C 0.020 +RUR plan-7 C4B 0.020 +RUR plan-7 CHC 0.020 +RUR plan-7 HHC 0.020 +RUR plan-8 C1D 0.020 +RUR plan-8 C4C 0.020 +RUR plan-8 CHD 0.020 +RUR plan-8 HHD 0.020 +RUR plan-9 CBA 0.020 +RUR plan-9 CGA 0.020 +RUR plan-9 O1A 0.020 +RUR plan-9 O2A 0.020 RUR plan-10 CBD 0.020 +RUR plan-10 CGD 0.020 RUR plan-10 O1D 0.020 RUR plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUR ring-1 C1B YES +RUR ring-1 C2B YES +RUR ring-1 C3B YES +RUR ring-1 C4B YES +RUR ring-1 NB YES +RUR ring-2 C1C YES +RUR ring-2 C2C YES +RUR ring-2 C3C YES +RUR ring-2 C4C YES +RUR ring-2 NC YES +RUR ring-3 C1D YES +RUR ring-3 C2D YES +RUR ring-3 C3D YES +RUR ring-3 C4D YES +RUR ring-3 ND YES +RUR ring-4 C1A YES +RUR ring-4 C2A YES +RUR ring-4 C3A YES +RUR ring-4 C4A YES +RUR ring-4 NA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUR acedrg 289 "dictionary generator" +RUR acedrg_database 12 "data source" +RUR rdkit 2019.09.1 "Chemoinformatics tool" +RUR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RUR servalcat 0.4.62 'optimization tool' diff --git a/r/RUX.cif b/r/RUX.cif index ddb4197119..5163ffb3f9 100644 --- a/r/RUX.cif +++ b/r/RUX.cif @@ -7,76 +7,83 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUX RUX '[4-amino-2-methyl-6-(pyridin-2-yl-ka' NON-POLYMER 61 39 . +RUX RUX . NON-POLYMER 62 38 . data_comp_RUX + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -RUX O O O 0.000 -RUX C15 C C 0.000 -RUX O1 O O2 0.000 -RUX C21 C CR6 0.000 -RUX C27 C CR6 0.000 -RUX O3 O O2 0.000 -RUX C28 C CH3 0.000 -RUX H283 H H 0.000 -RUX H282 H H 0.000 -RUX H281 H H 0.000 -RUX C26 C CR16 0.000 -RUX H26 H H 0.000 -RUX C25 C CR16 0.000 -RUX H25 H H 0.000 -RUX C24 C CR16 0.000 -RUX H24 H H 0.000 -RUX C22 C CR6 0.000 -RUX O2 O O2 0.000 -RUX C23 C CH3 0.000 -RUX H233 H H 0.000 -RUX H232 H H 0.000 -RUX H231 H H 0.000 -RUX C16 C CT 0.000 -RUX C18 C CH1 0.000 -RUX H18 H H 0.000 -RUX C19 C CH1 0.000 -RUX H19 H H 0.000 -RUX C20 C CH1 0.000 -RUX H20 H H 0.000 -RUX C17 C CH1 0.000 -RUX H17 H H 0.000 -RUX RU RU RU 0.000 -RUX N3 N NR6 0.000 -RUX C9 C CR16 0.000 -RUX H9 H H 0.000 -RUX C10 C CR16 0.000 -RUX H10 H H 0.000 -RUX C11 C CR16 0.000 -RUX H11 H H 0.000 -RUX C12 C CR16 0.000 -RUX H12 H H 0.000 -RUX C8 C CR6 0.000 -RUX C6 C CR6 0.000 -RUX C7 C CR16 0.000 -RUX H7 H H 0.000 -RUX C13 C C1 0.000 -RUX O11 O O 0.000 -RUX C5 C CR6 0.000 -RUX C4 C CSP 0.000 -RUX C1 C CR66 0.000 -RUX N1 N NRD6 0.000 -RUX C C CR6 0.000 -RUX C14 C CH3 0.000 -RUX H143 H H 0.000 -RUX H142 H H 0.000 -RUX H141 H H 0.000 -RUX N N NRD6 0.000 -RUX C2 C CR66 0.000 -RUX C3 C CR6 0.000 -RUX N2 N N 0.000 -RUX HN2 H H 0.000 +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUX RU RU RU RU 3.00 32.353 -46.815 13.121 +RUX N2 N2 N NH2 0 25.843 -44.491 12.151 +RUX C3 C3 C CR6 0 26.504 -45.597 11.757 +RUX N N N NRD6 0 25.857 -46.379 10.879 +RUX C2 C2 C CR66 0 27.822 -45.957 12.222 +RUX C7 C7 C CR16 0 28.601 -45.215 13.142 +RUX C6 C6 C CR6 0 29.863 -45.662 13.533 +RUX C5 C5 C CR6 -1 30.402 -46.836 12.995 +RUX C4 C4 C CR16 0 29.643 -47.592 12.096 +RUX C1 C1 C CR66 0 28.357 -47.158 11.695 +RUX N1 N1 N NRD6 0 27.646 -47.934 10.786 +RUX C C C CR6 0 26.434 -47.499 10.429 +RUX C8 C8 C CR6 0 30.696 -44.891 14.500 +RUX C12 C12 C CR16 0 30.174 -44.157 15.565 +RUX C11 C11 C CR16 0 31.035 -43.494 16.416 +RUX C10 C10 C CR16 0 32.387 -43.592 16.211 +RUX C9 C9 C CR16 0 32.834 -44.350 15.156 +RUX N3 N3 N NRD6 0 32.023 -45.009 14.316 +RUX O11 O11 O O 1 31.537 -48.387 15.919 +RUX C13 C13 C C -1 31.887 -47.713 14.727 +RUX C14 C14 C CH3 0 25.670 -48.335 9.453 +RUX O O O O 0 35.188 -48.279 14.950 +RUX C15 C15 C C 0 35.089 -47.248 14.313 +RUX C16 C16 C CR5 -1 34.197 -47.127 13.163 +RUX C17 C17 C CR15 0 33.873 -45.954 12.461 +RUX C18 C18 C CR15 0 33.504 -48.192 12.570 +RUX C19 C19 C CR15 0 32.748 -47.685 11.494 +RUX C20 C20 C CR15 0 32.972 -46.290 11.427 +RUX O1 O1 O O 0 35.812 -46.131 14.623 +RUX C21 C21 C CR6 0 36.799 -46.189 15.611 +RUX C22 C22 C CR6 0 38.118 -46.541 15.272 +RUX O2 O2 O O 0 38.333 -46.796 13.945 +RUX C23 C23 C CH3 0 38.504 -48.154 13.533 +RUX C24 C24 C CR16 0 39.098 -46.580 16.267 +RUX C25 C25 C CR16 0 38.764 -46.294 17.578 +RUX C26 C26 C CR16 0 37.470 -45.949 17.926 +RUX C27 C27 C CR6 0 36.473 -45.904 16.950 +RUX O3 O3 O O 0 35.166 -45.568 17.174 +RUX C28 C28 C CH3 0 34.319 -46.522 17.819 +RUX H1 H1 H H 0 25.043 -44.319 11.837 +RUX H2 H2 H H 0 26.195 -43.933 12.719 +RUX H3 H3 H H 0 28.254 -44.415 13.501 +RUX H4 H4 H H 0 29.988 -48.392 11.738 +RUX H5 H5 H H 0 29.242 -44.096 15.692 +RUX H6 H6 H H 0 30.695 -42.981 17.131 +RUX H7 H7 H H 0 32.996 -43.151 16.780 +RUX H8 H8 H H 0 33.764 -44.418 15.014 +RUX H12 H12 H H 0 26.287 -48.778 8.851 +RUX H13 H13 H H 0 25.071 -47.771 8.940 +RUX H14 H14 H H 0 25.154 -49.001 9.932 +RUX H15 H15 H H 0 34.203 -45.092 12.653 +RUX H16 H16 H H 0 33.547 -49.093 12.846 +RUX H17 H17 H H 0 32.200 -48.188 10.918 +RUX H18 H18 H H 0 32.599 -45.696 10.799 +RUX H19 H19 H H 0 39.277 -48.533 13.982 +RUX H20 H20 H H 0 38.640 -48.185 12.573 +RUX H21 H21 H H 0 37.711 -48.664 13.766 +RUX H22 H22 H H 0 39.983 -46.815 16.044 +RUX H23 H23 H H 0 39.431 -46.330 18.246 +RUX H24 H24 H H 0 37.256 -45.758 18.824 +RUX H25 H25 H H 0 34.295 -47.340 17.297 +RUX H26 H26 H H 0 33.422 -46.158 17.893 +RUX H27 H27 H H 0 34.665 -46.714 18.706 loop_ _chem_comp_tree.comp_id @@ -84,157 +91,227 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RUX O n/a C15 START -RUX C15 O C16 . -RUX O1 C15 C21 . -RUX C21 O1 C27 . -RUX C27 C21 C26 . -RUX O3 C27 C28 . -RUX C28 O3 H281 . -RUX H283 C28 . . -RUX H282 C28 . . -RUX H281 C28 . . -RUX C26 C27 C25 . -RUX H26 C26 . . -RUX C25 C26 C24 . -RUX H25 C25 . . -RUX C24 C25 C22 . -RUX H24 C24 . . -RUX C22 C24 O2 . -RUX O2 C22 C23 . -RUX C23 O2 H231 . -RUX H233 C23 . . -RUX H232 C23 . . -RUX H231 C23 . . -RUX C16 C15 C18 . -RUX C18 C16 C19 . -RUX H18 C18 . . -RUX C19 C18 C20 . -RUX H19 C19 . . -RUX C20 C19 RU . -RUX H20 C20 . . -RUX C17 C20 H17 . -RUX H17 C17 . . -RUX RU C20 C5 . -RUX N3 RU C8 . -RUX C9 N3 C10 . -RUX H9 C9 . . -RUX C10 C9 C11 . -RUX H10 C10 . . -RUX C11 C10 C12 . -RUX H11 C11 . . -RUX C12 C11 H12 . -RUX H12 C12 . . -RUX C8 N3 C6 . -RUX C6 C8 C7 . -RUX C7 C6 H7 . -RUX H7 C7 . . -RUX C13 RU O11 . -RUX O11 C13 . . -RUX C5 RU C4 . -RUX C4 C5 C1 . -RUX C1 C4 C2 . -RUX N1 C1 C . -RUX C N1 N . -RUX C14 C H141 . -RUX H143 C14 . . -RUX H142 C14 . . -RUX H141 C14 . . -RUX N C . . -RUX C2 C1 C3 . -RUX C3 C2 N2 . -RUX N2 C3 HN2 . -RUX HN2 N2 . END -RUX C3 N . ADD -RUX C2 C7 . ADD -RUX C6 C5 . ADD -RUX C8 C12 . ADD -RUX RU C16 . ADD -RUX RU C17 . ADD -RUX RU C18 . ADD -RUX RU C19 . ADD -RUX C16 C17 . ADD -RUX C21 C22 . ADD +RUX O n/a C15 START +RUX C15 O C16 . +RUX O1 C15 C21 . +RUX C21 O1 C27 . +RUX C27 C21 C26 . +RUX O3 C27 C28 . +RUX C28 O3 H281 . +RUX H283 C28 . . +RUX H282 C28 . . +RUX H281 C28 . . +RUX C26 C27 C25 . +RUX H26 C26 . . +RUX C25 C26 C24 . +RUX H25 C25 . . +RUX C24 C25 C22 . +RUX H24 C24 . . +RUX C22 C24 O2 . +RUX O2 C22 C23 . +RUX C23 O2 H231 . +RUX H233 C23 . . +RUX H232 C23 . . +RUX H231 C23 . . +RUX C16 C15 C18 . +RUX C18 C16 C19 . +RUX H18 C18 . . +RUX C19 C18 C20 . +RUX H19 C19 . . +RUX C20 C19 RU . +RUX H20 C20 . . +RUX C17 C20 H17 . +RUX H17 C17 . . +RUX RU C20 C5 . +RUX N3 RU C8 . +RUX C9 N3 C10 . +RUX H9 C9 . . +RUX C10 C9 C11 . +RUX H10 C10 . . +RUX C11 C10 C12 . +RUX H11 C11 . . +RUX C12 C11 H12 . +RUX H12 C12 . . +RUX C8 N3 C6 . +RUX C6 C8 C7 . +RUX C7 C6 H7 . +RUX H7 C7 . . +RUX C13 RU O11 . +RUX O11 C13 . . +RUX C5 RU C4 . +RUX C4 C5 C1 . +RUX C1 C4 C2 . +RUX N1 C1 C . +RUX C N1 N . +RUX C14 C H141 . +RUX H143 C14 . . +RUX H142 C14 . . +RUX H141 C14 . . +RUX N C . . +RUX C2 C1 C3 . +RUX C3 C2 N2 . +RUX N2 C3 HN2 . +RUX HN2 N2 . END +RUX C3 N . ADD +RUX C2 C7 . ADD +RUX C6 C5 . ADD +RUX C8 C12 . ADD +RUX RU C16 . ADD +RUX RU C17 . ADD +RUX RU C18 . ADD +RUX RU C19 . ADD +RUX C16 C17 . ADD +RUX C21 C22 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUX N2 N(C[6a]C[6a,6a]N[6a])(H)2 +RUX C3 C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(NHH){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +RUX N N[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]C){2|C<3>} +RUX C2 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]N){1|C<2>,1|H<1>,2|C<3>} +RUX C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(H){1|N<3>,2|C<3>,3|N<2>} +RUX C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a]){2|H<1>,4|C<3>} +RUX C5 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|N<2>} +RUX C4 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a])(H){4|C<3>} +RUX C1 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>} +RUX N1 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]C){1|C<2>,1|H<1>,2|C<3>} +RUX C C[6a](N[6a]C[6a,6a])(N[6a]C[6a])(CH3){1|N<3>,2|C<3>} +RUX C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUX C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +RUX C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUX C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUX C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUX N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +RUX O11 O(C) +RUX C13 C(O) +RUX C14 C(C[6a]N[6a]2)(H)3 +RUX O O(CC[5a]O) +RUX C15 C(C[5a]C[5a]2)(OC[6a])(O) +RUX C16 C[5a](C[5a]C[5a]H)2(COO){2|H<1>} +RUX C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RUX C18 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RUX C19 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +RUX C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +RUX O1 O(C[6a]C[6a]2)(CC[5a]O) +RUX C21 C[6a](C[6a]C[6a]O)2(OC){1|C<3>,2|H<1>} +RUX C22 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|O<2>} +RUX O2 O(C[6a]C[6a]2)(CH3) +RUX C23 C(OC[6a])(H)3 +RUX C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RUX C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|O<2>} +RUX C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|O<2>} +RUX C27 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|H<1>,1|O<2>} +RUX O3 O(C[6a]C[6a]2)(CH3) +RUX C28 C(OC[6a])(H)3 +RUX H1 H(NC[6a]H) +RUX H2 H(NC[6a]H) +RUX H3 H(C[6a]C[6a,6a]C[6a]) +RUX H4 H(C[6a]C[6a,6a]C[6a]) +RUX H5 H(C[6a]C[6a]2) +RUX H6 H(C[6a]C[6a]2) +RUX H7 H(C[6a]C[6a]2) +RUX H8 H(C[6a]C[6a]N[6a]) +RUX H12 H(CC[6a]HH) +RUX H13 H(CC[6a]HH) +RUX H14 H(CC[6a]HH) +RUX H15 H(C[5a]C[5a]2) +RUX H16 H(C[5a]C[5a]2) +RUX H17 H(C[5a]C[5a]2) +RUX H18 H(C[5a]C[5a]2) +RUX H19 H(CHHO) +RUX H20 H(CHHO) +RUX H21 H(CHHO) +RUX H22 H(C[6a]C[6a]2) +RUX H23 H(C[6a]C[6a]2) +RUX H24 H(C[6a]C[6a]2) +RUX H25 H(CHHO) +RUX H26 H(CHHO) +RUX H27 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUX N2 C3 deloc 1.355 0.020 1.355 0.020 -RUX C3 N aromatic 1.350 0.020 1.350 0.020 -RUX C3 C2 aromatic 1.390 0.020 1.390 0.020 -RUX N C aromatic 1.350 0.020 1.350 0.020 -RUX C2 C7 aromatic 1.390 0.020 1.390 0.020 -RUX C2 C1 aromatic 1.390 0.020 1.390 0.020 -RUX C7 C6 aromatic 1.390 0.020 1.390 0.020 -RUX C6 C5 aromatic 1.390 0.020 1.390 0.020 -RUX C6 C8 single 1.487 0.020 1.487 0.020 -RUX C4 C5 aromatic 1.390 0.020 1.390 0.020 -RUX C5 RU metal 2.119 0.020 2.119 0.020 -RUX C1 C4 aromatic 1.390 0.020 1.390 0.020 -RUX N1 C1 aromatic 1.350 0.020 1.350 0.020 -RUX C N1 aromatic 1.350 0.020 1.350 0.020 -RUX C14 C single 1.506 0.020 1.506 0.020 -RUX C8 C12 aromatic 1.390 0.020 1.390 0.020 -RUX C8 N3 single 1.410 0.020 1.410 0.020 -RUX C12 C11 aromatic 1.390 0.020 1.390 0.020 -RUX C11 C10 aromatic 1.390 0.020 1.390 0.020 -RUX C10 C9 aromatic 1.390 0.020 1.390 0.020 -RUX C9 N3 single 1.337 0.020 1.337 0.020 -RUX N3 RU single 2.213 0.020 2.213 0.020 -RUX O11 C13 triple 1.220 0.020 1.220 0.020 -RUX C13 RU metal 1.851 0.020 1.851 0.020 -RUX RU C16 single 2.061 0.020 2.061 0.020 -RUX RU C17 metal 2.108 0.020 2.108 0.020 -RUX RU C18 metal 2.127 0.020 2.127 0.020 -RUX RU C19 metal 2.097 0.020 2.097 0.020 -RUX RU C20 metal 2.085 0.020 2.085 0.020 -RUX C15 O double 1.220 0.020 1.220 0.020 -RUX C16 C15 single 1.507 0.020 1.507 0.020 -RUX O1 C15 single 1.454 0.020 1.454 0.020 -RUX C16 C17 single 1.524 0.020 1.524 0.020 -RUX C18 C16 single 1.524 0.020 1.524 0.020 -RUX C17 C20 single 1.524 0.020 1.524 0.020 -RUX C19 C18 single 1.524 0.020 1.524 0.020 -RUX C20 C19 single 1.524 0.020 1.524 0.020 -RUX C21 O1 single 1.370 0.020 1.370 0.020 -RUX C21 C22 aromatic 1.384 0.020 1.384 0.020 -RUX C27 C21 aromatic 1.384 0.020 1.384 0.020 -RUX O2 C22 single 1.370 0.020 1.370 0.020 -RUX C22 C24 aromatic 1.390 0.020 1.390 0.020 -RUX C23 O2 single 1.426 0.020 1.426 0.020 -RUX C24 C25 aromatic 1.390 0.020 1.390 0.020 -RUX C25 C26 aromatic 1.390 0.020 1.390 0.020 -RUX C26 C27 aromatic 1.390 0.020 1.390 0.020 -RUX O3 C27 single 1.370 0.020 1.370 0.020 -RUX C28 O3 single 1.426 0.020 1.426 0.020 -RUX HN2 N2 single 1.016 0.010 0.899 0.007 -RUX H7 C7 single 1.082 0.013 0.975 0.010 -RUX H12 C12 single 1.082 0.013 0.975 0.010 -RUX H11 C11 single 1.082 0.013 0.975 0.010 -RUX H10 C10 single 1.082 0.013 0.975 0.010 -RUX H9 C9 single 1.082 0.013 0.975 0.010 -RUX H141 C14 single 1.089 0.010 0.989 0.005 -RUX H142 C14 single 1.089 0.010 0.989 0.005 -RUX H143 C14 single 1.089 0.010 0.989 0.005 -RUX H17 C17 single 1.089 0.010 0.989 0.005 -RUX H18 C18 single 1.089 0.010 0.989 0.005 -RUX H19 C19 single 1.089 0.010 0.989 0.005 -RUX H20 C20 single 1.089 0.010 0.989 0.005 -RUX H231 C23 single 1.089 0.010 0.989 0.005 -RUX H232 C23 single 1.089 0.010 0.989 0.005 -RUX H233 C23 single 1.089 0.010 0.989 0.005 -RUX H24 C24 single 1.082 0.013 0.975 0.010 -RUX H25 C25 single 1.082 0.013 0.975 0.010 -RUX H26 C26 single 1.082 0.013 0.975 0.010 -RUX H281 C28 single 1.089 0.010 0.989 0.005 -RUX H282 C28 single 1.089 0.010 0.989 0.005 -RUX H283 C28 single 1.089 0.010 0.989 0.005 +RUX C5 RU SING n 1.89 0.03 1.89 0.03 +RUX N3 RU SING n 2.1 0.06 2.1 0.06 +RUX C13 RU SING n 1.89 0.03 1.89 0.03 +RUX RU C16 SING n 1.89 0.03 1.89 0.03 +RUX RU C17 SING n 1.89 0.03 1.89 0.03 +RUX RU C18 SING n 1.89 0.03 1.89 0.03 +RUX RU C19 SING n 1.89 0.03 1.89 0.03 +RUX RU C20 SING n 1.89 0.03 1.89 0.03 +RUX N2 C3 SINGLE n 1.339 0.0137 1.339 0.0137 +RUX C3 N DOUBLE y 1.340 0.0138 1.340 0.0138 +RUX C3 C2 SINGLE y 1.439 0.0100 1.439 0.0100 +RUX N C SINGLE y 1.336 0.0124 1.336 0.0124 +RUX C2 C7 DOUBLE y 1.414 0.0100 1.414 0.0100 +RUX C2 C1 SINGLE y 1.419 0.0100 1.419 0.0100 +RUX C7 C6 SINGLE y 1.382 0.0164 1.382 0.0164 +RUX C6 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +RUX C6 C8 SINGLE n 1.488 0.0100 1.488 0.0100 +RUX C5 C4 SINGLE y 1.391 0.0200 1.391 0.0200 +RUX C4 C1 DOUBLE y 1.416 0.0100 1.416 0.0100 +RUX C1 N1 SINGLE y 1.391 0.0100 1.391 0.0100 +RUX N1 C DOUBLE y 1.335 0.0100 1.335 0.0100 +RUX C C14 SINGLE n 1.495 0.0100 1.495 0.0100 +RUX C8 C12 DOUBLE y 1.389 0.0116 1.389 0.0116 +RUX C8 N3 SINGLE y 1.348 0.0131 1.348 0.0131 +RUX C12 C11 SINGLE y 1.380 0.0125 1.380 0.0125 +RUX C11 C10 DOUBLE y 1.373 0.0140 1.373 0.0140 +RUX C10 C9 SINGLE y 1.376 0.0147 1.376 0.0147 +RUX C9 N3 DOUBLE y 1.341 0.0161 1.341 0.0161 +RUX O11 C13 TRIPLE n 1.414 0.0200 1.414 0.0200 +RUX O C15 DOUBLE n 1.211 0.0167 1.211 0.0167 +RUX C15 C16 SINGLE n 1.458 0.0100 1.458 0.0100 +RUX C15 O1 SINGLE n 1.362 0.0100 1.362 0.0100 +RUX C16 C17 SINGLE y 1.391 0.0160 1.391 0.0160 +RUX C16 C18 SINGLE y 1.391 0.0160 1.391 0.0160 +RUX C17 C20 DOUBLE y 1.404 0.0200 1.404 0.0200 +RUX C18 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 +RUX C19 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +RUX O1 C21 SINGLE n 1.391 0.0154 1.391 0.0154 +RUX C21 C22 DOUBLE y 1.398 0.0193 1.398 0.0193 +RUX C21 C27 SINGLE y 1.398 0.0193 1.398 0.0193 +RUX C22 O2 SINGLE n 1.365 0.0105 1.365 0.0105 +RUX C22 C24 SINGLE y 1.393 0.0130 1.393 0.0130 +RUX O2 C23 SINGLE n 1.424 0.0142 1.424 0.0142 +RUX C24 C25 DOUBLE y 1.385 0.0128 1.385 0.0128 +RUX C25 C26 SINGLE y 1.385 0.0128 1.385 0.0128 +RUX C26 C27 DOUBLE y 1.393 0.0130 1.393 0.0130 +RUX C27 O3 SINGLE n 1.365 0.0105 1.365 0.0105 +RUX O3 C28 SINGLE n 1.424 0.0142 1.424 0.0142 +RUX N2 H1 SINGLE n 1.013 0.0120 0.875 0.0200 +RUX N2 H2 SINGLE n 1.013 0.0120 0.875 0.0200 +RUX C7 H3 SINGLE n 1.085 0.0150 0.946 0.0189 +RUX C4 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +RUX C12 H5 SINGLE n 1.085 0.0150 0.943 0.0188 +RUX C11 H6 SINGLE n 1.085 0.0150 0.943 0.0195 +RUX C10 H7 SINGLE n 1.085 0.0150 0.943 0.0187 +RUX C9 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +RUX C14 H12 SINGLE n 1.092 0.0100 0.969 0.0178 +RUX C14 H13 SINGLE n 1.092 0.0100 0.969 0.0178 +RUX C14 H14 SINGLE n 1.092 0.0100 0.969 0.0178 +RUX C17 H15 SINGLE n 1.085 0.0150 0.943 0.0157 +RUX C18 H16 SINGLE n 1.085 0.0150 0.943 0.0157 +RUX C19 H17 SINGLE n 1.085 0.0150 0.941 0.0156 +RUX C20 H18 SINGLE n 1.085 0.0150 0.941 0.0156 +RUX C23 H19 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C23 H20 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C23 H21 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C24 H22 SINGLE n 1.085 0.0150 0.943 0.0190 +RUX C25 H23 SINGLE n 1.085 0.0150 0.945 0.0146 +RUX C26 H24 SINGLE n 1.085 0.0150 0.943 0.0190 +RUX C28 H25 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C28 H26 SINGLE n 1.092 0.0100 0.971 0.0159 +RUX C28 H27 SINGLE n 1.092 0.0100 0.971 0.0159 loop_ _chem_comp_angle.comp_id @@ -243,150 +320,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUX O C15 O1 119.000 3.000 -RUX O C15 C16 120.500 3.000 -RUX O1 C15 C16 120.000 3.000 -RUX C15 O1 C21 120.000 3.000 -RUX O1 C21 C27 120.000 3.000 -RUX O1 C21 C22 120.000 3.000 -RUX C27 C21 C22 120.000 3.000 -RUX C21 C27 O3 120.000 3.000 -RUX C21 C27 C26 120.000 3.000 -RUX O3 C27 C26 120.000 3.000 -RUX C27 O3 C28 120.000 3.000 -RUX O3 C28 H283 109.470 3.000 -RUX O3 C28 H282 109.470 3.000 -RUX O3 C28 H281 109.470 3.000 -RUX H283 C28 H282 109.470 3.000 -RUX H283 C28 H281 109.470 3.000 -RUX H282 C28 H281 109.470 3.000 -RUX C27 C26 H26 120.000 3.000 -RUX C27 C26 C25 120.000 3.000 -RUX H26 C26 C25 120.000 3.000 -RUX C26 C25 H25 120.000 3.000 -RUX C26 C25 C24 120.000 3.000 -RUX H25 C25 C24 120.000 3.000 -RUX C25 C24 H24 120.000 3.000 -RUX C25 C24 C22 120.000 3.000 -RUX H24 C24 C22 120.000 3.000 -RUX C24 C22 O2 120.000 3.000 -RUX C24 C22 C21 120.000 3.000 -RUX O2 C22 C21 120.000 3.000 -RUX C22 O2 C23 120.000 3.000 -RUX O2 C23 H233 109.470 3.000 -RUX O2 C23 H232 109.470 3.000 -RUX O2 C23 H231 109.470 3.000 -RUX H233 C23 H232 109.470 3.000 -RUX H233 C23 H231 109.470 3.000 -RUX H232 C23 H231 109.470 3.000 -RUX C15 C16 C18 126.000 3.000 -RUX C15 C16 RU 109.500 3.000 -RUX C15 C16 C17 126.000 3.000 -RUX RU C16 C17 70.233 3.000 -RUX C18 C16 RU 71.000 3.000 -RUX C18 C16 C17 108.000 3.000 -RUX C16 C18 H18 126.000 3.000 -RUX C16 C18 C19 108.000 3.000 -RUX C16 C18 RU 66.351 3.000 -RUX H18 C18 C19 126.000 3.000 -RUX H18 C18 RU 109.500 3.000 -RUX C19 C18 RU 67.817 3.000 -RUX C18 C19 H19 126.000 3.000 -RUX C18 C19 C20 108.000 3.000 -RUX C18 C19 RU 69.894 3.000 -RUX H19 C19 C20 126.000 3.000 -RUX H19 C19 RU 109.500 3.000 -RUX C20 C19 RU 68.210 3.000 -RUX C19 C20 H20 126.000 3.000 -RUX C19 C20 C17 108.000 3.000 -RUX C19 C20 RU 69.053 3.000 -RUX H20 C20 C17 126.000 3.000 -RUX H20 C20 RU 109.500 3.000 -RUX C17 C20 RU 69.494 3.000 -RUX C20 C17 H17 126.000 3.000 -RUX C20 C17 RU 67.888 3.000 -RUX C20 C17 C16 108.000 3.000 -RUX RU C17 C16 66.899 3.000 -RUX H17 C17 RU 109.500 3.000 -RUX H17 C17 C16 126.000 3.000 -RUX C20 RU N3 108.976 3.000 -RUX C20 RU C13 158.724 3.000 -RUX C20 RU C5 92.928 3.000 -RUX C20 RU C16 67.563 3.000 -RUX C20 RU C17 42.618 3.000 -RUX C20 RU C18 69.393 3.000 -RUX C20 RU C19 42.737 3.000 -RUX N3 RU C13 91.702 3.000 -RUX N3 RU C5 76.476 3.000 -RUX C13 RU C5 86.957 3.000 -RUX C16 RU C17 42.868 3.000 -RUX C16 RU C18 42.649 3.000 -RUX C17 RU C18 70.138 3.000 -RUX C16 RU C19 66.999 3.000 -RUX C17 RU C19 69.934 3.000 -RUX C18 RU C19 42.290 3.000 -RUX N3 RU C16 114.797 3.000 -RUX C13 RU C16 108.847 3.000 -RUX C5 RU C16 159.513 3.000 -RUX N3 RU C17 91.741 3.000 -RUX C13 RU C17 146.121 3.000 -RUX C5 RU C17 126.537 3.000 -RUX N3 RU C18 154.733 3.000 -RUX C13 RU C18 94.106 3.000 -RUX C5 RU C18 128.347 3.000 -RUX N3 RU C19 149.251 3.000 -RUX C13 RU C19 117.428 3.000 -RUX C5 RU C19 94.430 3.000 -RUX RU N3 C9 120.000 3.000 -RUX RU N3 C8 120.000 3.000 -RUX C9 N3 C8 120.000 3.000 -RUX N3 C9 H9 120.000 3.000 -RUX N3 C9 C10 120.000 3.000 -RUX H9 C9 C10 120.000 3.000 -RUX C9 C10 H10 120.000 3.000 -RUX C9 C10 C11 120.000 3.000 -RUX H10 C10 C11 120.000 3.000 -RUX C10 C11 H11 120.000 3.000 -RUX C10 C11 C12 120.000 3.000 -RUX H11 C11 C12 120.000 3.000 -RUX C11 C12 H12 120.000 3.000 -RUX C11 C12 C8 120.000 3.000 -RUX H12 C12 C8 120.000 3.000 -RUX N3 C8 C6 120.000 3.000 -RUX N3 C8 C12 120.000 3.000 -RUX C6 C8 C12 120.000 3.000 -RUX C8 C6 C7 120.000 3.000 -RUX C8 C6 C5 120.000 3.000 -RUX C7 C6 C5 120.000 3.000 -RUX C6 C7 H7 120.000 3.000 -RUX C6 C7 C2 120.000 3.000 -RUX H7 C7 C2 120.000 3.000 -RUX RU C13 O11 180.000 1.000 -RUX RU C5 C4 120.000 3.000 -RUX RU C5 C6 120.000 3.000 -RUX C4 C5 C6 120.000 3.000 -RUX C5 C4 C1 120.000 3.000 -RUX C4 C1 N1 120.000 3.000 -RUX C4 C1 C2 120.000 3.000 -RUX N1 C1 C2 120.000 3.000 -RUX C1 N1 C 120.000 3.000 -RUX N1 C C14 120.000 3.000 -RUX N1 C N 120.000 3.000 -RUX C14 C N 120.000 3.000 -RUX C C14 H143 109.470 3.000 -RUX C C14 H142 109.470 3.000 -RUX C C14 H141 109.470 3.000 -RUX H143 C14 H142 109.470 3.000 -RUX H143 C14 H141 109.470 3.000 -RUX H142 C14 H141 109.470 3.000 -RUX C N C3 120.000 3.000 -RUX C1 C2 C3 120.000 3.000 -RUX C1 C2 C7 120.000 3.000 -RUX C3 C2 C7 120.000 3.000 -RUX C2 C3 N2 120.000 3.000 -RUX C2 C3 N 120.000 3.000 -RUX N2 C3 N 120.000 3.000 -RUX C3 N2 HN2 120.000 3.000 +RUX RU C13 O11 180.00 5.0 +RUX C3 N2 H1 120.200 1.50 +RUX C3 N2 H2 120.200 1.50 +RUX H1 N2 H2 119.599 3.00 +RUX N2 C3 N 116.871 2.23 +RUX N2 C3 C2 122.047 1.50 +RUX N C3 C2 121.082 1.50 +RUX C3 N C 118.382 2.37 +RUX C3 C2 C7 123.765 1.50 +RUX C3 C2 C1 116.814 1.50 +RUX C7 C2 C1 119.421 1.50 +RUX C2 C7 C6 120.243 2.71 +RUX C2 C7 H3 119.610 1.50 +RUX C6 C7 H3 120.146 1.50 +RUX C7 C6 C5 120.139 1.75 +RUX C7 C6 C8 119.794 1.50 +RUX C5 C6 C8 120.067 1.77 +RUX C6 C5 C4 120.139 3.00 +RUX C5 C4 C1 120.139 1.75 +RUX C5 C4 H4 120.374 1.50 +RUX C1 C4 H4 119.487 1.50 +RUX C2 C1 C4 119.918 3.00 +RUX C2 C1 N1 121.757 1.50 +RUX C4 C1 N1 118.325 3.00 +RUX C1 N1 C 117.135 1.50 +RUX N C N1 124.830 1.50 +RUX N C C14 117.965 1.50 +RUX N1 C C14 117.205 1.50 +RUX C6 C8 C12 121.708 1.50 +RUX C6 C8 N3 116.843 1.81 +RUX C12 C8 N3 121.448 1.50 +RUX C8 C12 C11 119.290 1.50 +RUX C8 C12 H5 120.202 1.50 +RUX C11 C12 H5 120.508 1.50 +RUX C12 C11 C10 119.268 1.50 +RUX C12 C11 H6 120.272 1.50 +RUX C10 C11 H6 120.459 1.50 +RUX C11 C10 C9 118.490 1.50 +RUX C11 C10 H7 120.818 1.50 +RUX C9 C10 H7 120.683 1.50 +RUX C10 C9 N3 123.660 1.50 +RUX C10 C9 H8 118.470 1.50 +RUX N3 C9 H8 117.868 1.86 +RUX C8 N3 C9 117.855 1.50 +RUX C C14 H12 109.492 1.50 +RUX C C14 H13 109.492 1.50 +RUX C C14 H14 109.492 1.50 +RUX H12 C14 H13 109.432 2.61 +RUX H12 C14 H14 109.432 2.61 +RUX H13 C14 H14 109.432 2.61 +RUX O C15 C16 122.841 1.86 +RUX O C15 O1 121.486 1.68 +RUX C16 C15 O1 115.673 3.00 +RUX C15 C16 C17 126.159 3.00 +RUX C15 C16 C18 126.159 3.00 +RUX C17 C16 C18 107.682 2.33 +RUX C16 C17 C20 108.153 1.50 +RUX C16 C17 H15 125.505 3.00 +RUX C20 C17 H15 126.343 2.30 +RUX C16 C18 C19 108.153 1.50 +RUX C16 C18 H16 125.505 3.00 +RUX C19 C18 H16 126.343 2.30 +RUX C18 C19 C20 108.006 1.50 +RUX C18 C19 H17 125.997 2.30 +RUX C20 C19 H17 125.997 2.30 +RUX C17 C20 C19 108.006 1.50 +RUX C17 C20 H18 125.997 2.30 +RUX C19 C20 H18 125.997 2.30 +RUX C15 O1 C21 117.863 1.68 +RUX O1 C21 C22 120.269 2.49 +RUX O1 C21 C27 120.269 2.49 +RUX C22 C21 C27 119.462 1.50 +RUX C21 C22 O2 115.345 1.50 +RUX C21 C22 C24 119.589 1.50 +RUX O2 C22 C24 125.074 1.50 +RUX C22 O2 C23 117.201 1.50 +RUX O2 C23 H19 109.437 1.50 +RUX O2 C23 H20 109.437 1.50 +RUX O2 C23 H21 109.437 1.50 +RUX H19 C23 H20 109.501 1.55 +RUX H19 C23 H21 109.501 1.55 +RUX H20 C23 H21 109.501 1.55 +RUX C22 C24 C25 120.034 1.50 +RUX C22 C24 H22 119.817 1.50 +RUX C25 C24 H22 120.149 1.50 +RUX C24 C25 C26 121.292 1.50 +RUX C24 C25 H23 119.354 1.50 +RUX C26 C25 H23 119.354 1.50 +RUX C25 C26 C27 120.034 1.50 +RUX C25 C26 H24 120.149 1.50 +RUX C27 C26 H24 119.817 1.50 +RUX C21 C27 C26 119.580 1.50 +RUX C21 C27 O3 115.354 1.50 +RUX C26 C27 O3 125.074 1.50 +RUX C27 O3 C28 117.201 1.50 +RUX O3 C28 H25 109.437 1.50 +RUX O3 C28 H26 109.437 1.50 +RUX O3 C28 H27 109.437 1.50 +RUX H25 C28 H26 109.501 1.55 +RUX H25 C28 H27 109.501 1.55 +RUX H26 C28 H27 109.501 1.55 +RUX C5 RU C17 138.591 5.0 +RUX C5 RU C18 123.523 5.0 +RUX C5 RU C19 92.478 5.0 +RUX C5 RU C20 99.522 5.0 +RUX C5 RU N3 75.522 5.0 +RUX C5 RU C13 75.521 5.0 +RUX C5 RU C16 171.521 5.0 +RUX C17 RU C18 84.52 5.0 +RUX C17 RU C19 84.52 5.0 +RUX C17 RU C20 49.119 5.0 +RUX C17 RU N3 90.0 5.0 +RUX C17 RU C13 138.591 5.0 +RUX C17 RU C16 49.119 5.0 +RUX C18 RU C19 49.119 5.0 +RUX C18 RU C20 84.521 5.0 +RUX C18 RU N3 154.756 5.0 +RUX C18 RU C13 92.478 5.0 +RUX C18 RU C16 49.116 5.0 +RUX C19 RU C20 49.116 5.0 +RUX C19 RU N3 154.756 5.0 +RUX C19 RU C13 123.523 5.0 +RUX C19 RU C16 84.521 5.0 +RUX C20 RU N3 110.212 5.0 +RUX C20 RU C13 171.521 5.0 +RUX C20 RU C16 84.523 5.0 +RUX N3 RU C13 75.522 5.0 +RUX N3 RU C16 110.212 5.0 +RUX C13 RU C16 99.522 5.0 loop_ _chem_comp_tor.comp_id @@ -398,116 +460,184 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUX var_1 O C15 O1 C21 -3.971 20.000 3 -RUX var_2 C15 O1 C21 C27 -91.735 20.000 3 -RUX CONST_1 O1 C21 C22 C24 0.000 0.000 0 -RUX CONST_2 O1 C21 C27 C26 0.000 0.000 0 -RUX var_3 C21 C27 O3 C28 -141.595 20.000 3 -RUX var_4 C27 O3 C28 H281 180.000 20.000 3 -RUX CONST_3 C21 C27 C26 C25 0.000 0.000 0 -RUX CONST_4 C27 C26 C25 C24 0.000 0.000 0 -RUX CONST_5 C26 C25 C24 C22 0.000 0.000 0 -RUX CONST_6 C25 C24 C22 O2 0.000 0.000 0 -RUX var_5 C24 C22 O2 C23 100.686 20.000 3 -RUX var_6 C22 O2 C23 H231 180.000 20.000 3 -RUX var_7 O C15 C16 C18 -7.870 20.000 3 -RUX var_8 C15 C16 C17 C20 -178.632 20.000 3 -RUX var_9 C15 C16 C18 C19 178.639 20.000 3 -RUX var_10 C16 C18 C19 C20 180.000 20.000 3 -RUX var_11 C18 C19 C20 RU 180.000 20.000 3 -RUX var_12 C19 C20 C17 RU 180.000 20.000 3 -RUX var_13 C19 C20 RU C5 -93.379 20.000 3 -RUX var_14 C20 RU C16 C15 158.829 20.000 3 -RUX var_15 C20 RU C18 C16 79.218 20.000 3 -RUX var_16 C20 RU C19 C18 120.561 20.000 3 -RUX var_17 C20 RU N3 C8 90.482 20.000 3 -RUX CONST_7 RU N3 C9 C10 0.000 0.000 0 -RUX CONST_8 N3 C9 C10 C11 0.000 0.000 0 -RUX CONST_9 C9 C10 C11 C12 0.000 0.000 0 -RUX CONST_10 C10 C11 C12 C8 0.000 0.000 0 -RUX CONST_11 RU N3 C8 C6 0.000 0.000 0 -RUX CONST_12 N3 C8 C12 C11 0.000 0.000 0 -RUX CONST_13 N3 C8 C6 C7 0.000 0.000 0 -RUX CONST_14 C8 C6 C5 RU 0.000 0.000 0 -RUX CONST_15 C8 C6 C7 C2 0.000 0.000 0 -RUX var_18 C20 RU C13 O11 74.061 20.000 3 -RUX var_19 C20 RU C5 C4 65.182 20.000 3 -RUX CONST_16 RU C5 C4 C1 175.103 0.000 0 -RUX CONST_17 C5 C4 C1 C2 6.348 0.000 0 -RUX CONST_18 C4 C1 N1 C 180.000 0.000 0 -RUX CONST_19 C1 N1 C N 0.000 0.000 0 -RUX var_20 N1 C C14 H141 180.000 20.000 3 -RUX CONST_20 N1 C N C3 0.000 0.000 0 -RUX CONST_21 C4 C1 C2 C3 176.233 0.000 0 -RUX CONST_22 C1 C2 C7 C6 180.000 0.000 0 -RUX CONST_23 C1 C2 C3 N2 180.000 0.000 0 -RUX CONST_24 C2 C3 N C 0.000 0.000 0 -RUX CONST_25 C2 C3 N2 HN2 180.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RUX chir_01 C16 RU C15 C17 positiv -RUX chir_02 C17 RU C16 C20 negativ -RUX chir_03 C18 RU C16 C19 positiv -RUX chir_04 C19 RU C18 C20 positiv -RUX chir_05 C20 RU C17 C19 negativ +RUX sp2_sp2_83 C2 C3 N2 H1 180.000 5.0 2 +RUX sp2_sp2_86 N C3 N2 H2 180.000 5.0 2 +RUX sp2_sp3_1 N C C14 H12 150.000 20.0 6 +RUX const_sp2_sp2_1 C11 C12 C8 N3 0.000 0.0 1 +RUX const_sp2_sp2_4 H5 C12 C8 C6 0.000 0.0 1 +RUX const_95 C12 C8 N3 C9 0.000 0.0 1 +RUX const_sp2_sp2_5 C10 C11 C12 C8 0.000 0.0 1 +RUX const_sp2_sp2_8 H6 C11 C12 H5 0.000 0.0 1 +RUX const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 +RUX const_12 H7 C10 C11 H6 0.000 0.0 1 +RUX const_13 C11 C10 C9 N3 0.000 0.0 1 +RUX const_16 H7 C10 C9 H8 0.000 0.0 1 +RUX const_17 C10 C9 N3 C8 0.000 0.0 1 +RUX const_35 C2 C3 N C 0.000 0.0 1 +RUX const_87 C1 C2 C3 N 0.000 0.0 1 +RUX const_90 C7 C2 C3 N2 0.000 0.0 1 +RUX sp2_sp2_97 O1 C15 C16 C17 180.000 5.0 2 +RUX sp2_sp2_100 O C15 C16 C18 180.000 5.0 2 +RUX sp2_sp2_101 O C15 O1 C21 180.000 5.0 2 +RUX const_19 C18 C16 C17 C20 0.000 0.0 1 +RUX const_22 C15 C16 C17 H15 0.000 0.0 1 +RUX const_103 C17 C16 C18 C19 0.000 0.0 1 +RUX const_106 C15 C16 C18 H16 0.000 0.0 1 +RUX const_23 C16 C17 C20 C19 0.000 0.0 1 +RUX const_26 H15 C17 C20 H18 0.000 0.0 1 +RUX const_31 C16 C18 C19 C20 0.000 0.0 1 +RUX const_34 H16 C18 C19 H17 0.000 0.0 1 +RUX const_27 C18 C19 C20 C17 0.000 0.0 1 +RUX const_30 H17 C19 C20 H18 0.000 0.0 1 +RUX sp2_sp2_107 C22 C21 O1 C15 180.000 5.0 2 +RUX const_63 C27 C21 C22 C24 0.000 0.0 1 +RUX const_66 O1 C21 C22 O2 0.000 0.0 1 +RUX const_109 C22 C21 C27 C26 0.000 0.0 1 +RUX const_112 O1 C21 C27 O3 0.000 0.0 1 +RUX sp2_sp2_113 C21 C22 O2 C23 180.000 5.0 2 +RUX const_67 C21 C22 C24 C25 0.000 0.0 1 +RUX const_70 O2 C22 C24 H22 0.000 0.0 1 +RUX const_37 N1 C N C3 0.000 0.0 1 +RUX sp3_sp3_2 H19 C23 O2 C22 -60.000 20.0 3 +RUX const_71 C22 C24 C25 C26 0.000 0.0 1 +RUX const_74 H22 C24 C25 H23 0.000 0.0 1 +RUX const_75 C24 C25 C26 C27 0.000 0.0 1 +RUX const_78 H23 C25 C26 H24 0.000 0.0 1 +RUX const_79 C25 C26 C27 C21 0.000 0.0 1 +RUX const_82 H24 C26 C27 O3 0.000 0.0 1 +RUX sp2_sp2_115 C21 C27 O3 C28 180.000 5.0 2 +RUX sp3_sp3_6 H25 C28 O3 C27 -60.000 20.0 3 +RUX const_47 C1 C2 C7 C6 0.000 0.0 1 +RUX const_50 C3 C2 C7 H3 0.000 0.0 1 +RUX const_43 C4 C1 C2 C7 0.000 0.0 1 +RUX const_46 N1 C1 C2 C3 0.000 0.0 1 +RUX const_51 C5 C6 C7 C2 0.000 0.0 1 +RUX const_54 C8 C6 C7 H3 0.000 0.0 1 +RUX sp2_sp2_91 C7 C6 C8 C12 180.000 5.0 2 +RUX sp2_sp2_94 C5 C6 C8 N3 180.000 5.0 2 +RUX const_55 C4 C5 C6 C7 0.000 0.0 1 +RUX const_57 C1 C4 C5 C6 0.000 0.0 1 +RUX const_59 C2 C1 C4 C5 0.000 0.0 1 +RUX const_62 N1 C1 C4 H4 0.000 0.0 1 +RUX const_41 C2 C1 N1 C 0.000 0.0 1 +RUX const_39 N C N1 C1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RUX plan-1 N2 0.020 -RUX plan-1 C3 0.020 -RUX plan-1 HN2 0.020 -RUX plan-1 N 0.020 -RUX plan-1 C2 0.020 -RUX plan-1 N1 0.020 -RUX plan-1 C 0.020 -RUX plan-1 C7 0.020 -RUX plan-1 C1 0.020 -RUX plan-1 C6 0.020 -RUX plan-1 C5 0.020 -RUX plan-1 C4 0.020 -RUX plan-1 H7 0.020 -RUX plan-1 C8 0.020 -RUX plan-1 RU 0.020 +RUX plan-1 C 0.020 +RUX plan-1 C1 0.020 RUX plan-1 C14 0.020 -RUX plan-1 C12 0.020 -RUX plan-1 N3 0.020 -RUX plan-1 C11 0.020 -RUX plan-1 C10 0.020 -RUX plan-1 C9 0.020 -RUX plan-1 H12 0.020 -RUX plan-1 H11 0.020 -RUX plan-1 H10 0.020 -RUX plan-1 H9 0.020 -RUX plan-2 C13 0.020 -RUX plan-2 O11 0.020 -RUX plan-2 RU 0.020 +RUX plan-1 C2 0.020 +RUX plan-1 C3 0.020 +RUX plan-1 C4 0.020 +RUX plan-1 C7 0.020 +RUX plan-1 N 0.020 +RUX plan-1 N1 0.020 +RUX plan-1 N2 0.020 +RUX plan-2 C10 0.020 +RUX plan-2 C11 0.020 +RUX plan-2 C12 0.020 +RUX plan-2 C6 0.020 +RUX plan-2 C8 0.020 +RUX plan-2 C9 0.020 +RUX plan-2 H5 0.020 +RUX plan-2 H6 0.020 +RUX plan-2 H7 0.020 +RUX plan-2 H8 0.020 +RUX plan-2 N3 0.020 RUX plan-3 C15 0.020 -RUX plan-3 O 0.020 RUX plan-3 C16 0.020 -RUX plan-3 O1 0.020 RUX plan-3 C17 0.020 RUX plan-3 C18 0.020 RUX plan-3 C19 0.020 RUX plan-3 C20 0.020 +RUX plan-3 H15 0.020 +RUX plan-3 H16 0.020 +RUX plan-3 H17 0.020 +RUX plan-3 H18 0.020 RUX plan-4 C21 0.020 -RUX plan-4 O1 0.020 RUX plan-4 C22 0.020 -RUX plan-4 C27 0.020 RUX plan-4 C24 0.020 RUX plan-4 C25 0.020 RUX plan-4 C26 0.020 -RUX plan-4 O2 0.020 +RUX plan-4 C27 0.020 +RUX plan-4 H22 0.020 +RUX plan-4 H23 0.020 RUX plan-4 H24 0.020 -RUX plan-4 H25 0.020 -RUX plan-4 H26 0.020 -RUX plan-4 O3 0.020 +RUX plan-4 O1 0.020 +RUX plan-4 O2 0.020 +RUX plan-4 O3 0.020 +RUX plan-5 C1 0.020 +RUX plan-5 C2 0.020 +RUX plan-5 C3 0.020 +RUX plan-5 C4 0.020 +RUX plan-5 C5 0.020 +RUX plan-5 C6 0.020 +RUX plan-5 C7 0.020 +RUX plan-5 C8 0.020 +RUX plan-5 H3 0.020 +RUX plan-5 H4 0.020 +RUX plan-5 N1 0.020 +RUX plan-6 C3 0.020 +RUX plan-6 H1 0.020 +RUX plan-6 H2 0.020 +RUX plan-6 N2 0.020 +RUX plan-7 C15 0.020 +RUX plan-7 C16 0.020 +RUX plan-7 O 0.020 +RUX plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUX ring-1 C3 YES +RUX ring-1 N YES +RUX ring-1 C2 YES +RUX ring-1 C1 YES +RUX ring-1 N1 YES +RUX ring-1 C YES +RUX ring-2 C8 YES +RUX ring-2 C12 YES +RUX ring-2 C11 YES +RUX ring-2 C10 YES +RUX ring-2 C9 YES +RUX ring-2 N3 YES +RUX ring-3 C16 YES +RUX ring-3 C17 YES +RUX ring-3 C18 YES +RUX ring-3 C19 YES +RUX ring-3 C20 YES +RUX ring-4 C21 YES +RUX ring-4 C22 YES +RUX ring-4 C24 YES +RUX ring-4 C25 YES +RUX ring-4 C26 YES +RUX ring-4 C27 YES +RUX ring-5 C2 YES +RUX ring-5 C7 YES +RUX ring-5 C6 YES +RUX ring-5 C5 YES +RUX ring-5 C4 YES +RUX ring-5 C1 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUX acedrg 290 "dictionary generator" +RUX acedrg_database 12 "data source" +RUX rdkit 2019.09.1 "Chemoinformatics tool" +RUX servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +RUX servalcat 0.4.62 'optimization tool' diff --git a/s/S18.cif b/s/S18.cif new file mode 100644 index 0000000000..02a625c2cd --- /dev/null +++ b/s/S18.cif @@ -0,0 +1,577 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +S18 S18 . NON-POLYMER 74 38 . + +data_comp_S18 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S18 CU1 CU1 CU CU 1.00 24.149 25.541 -17.799 +S18 O1 O1 O O 0 13.563 28.898 -7.273 +S18 C1 C1 C CR5 0 14.767 28.975 -7.559 +S18 N2 N2 N NH1 0 15.295 28.882 -8.794 +S18 N1 N1 N NH1 0 15.775 29.174 -6.691 +S18 C2 C2 C CH1 0 17.080 29.153 -7.316 +S18 C4 C4 C CH1 0 16.731 29.069 -8.826 +S18 C3 C3 C CH2 0 17.919 27.938 -6.919 +S18 S1 S1 S S2 0 17.582 26.662 -8.128 +S18 C5 C5 C CH1 0 17.573 27.903 -9.458 +S18 C6 C6 C CH2 0 17.117 27.333 -10.805 +S18 C7 C7 C CH2 0 18.088 26.392 -11.531 +S18 C8 C8 C CH2 0 17.609 25.936 -12.919 +S18 C9 C9 C CH2 0 18.536 24.997 -13.696 +S18 C10 C10 C C 0 19.750 25.686 -14.288 +S18 O2 O2 O O 0 19.614 26.657 -15.053 +S18 N3 N3 N NH1 0 20.968 25.232 -13.934 +S18 C11 C11 C CH2 0 22.231 25.951 -14.130 +S18 C12 C12 C CH2 0 22.841 25.729 -15.515 +S18 C13 C13 C CH2 0 25.364 25.856 -15.159 +S18 C14 C14 C CH2 0 26.561 25.550 -16.063 +S18 C15 C15 C CR6 0 26.397 24.237 -16.779 +S18 C19 C19 C CR16 0 26.855 23.036 -16.236 +S18 C18 C18 C CR16 0 26.678 21.862 -16.941 +S18 C17 C17 C CR16 0 26.056 21.904 -18.165 +S18 C16 C16 C CR16 0 25.632 23.120 -18.644 +S18 N5 N5 N NRD6 0 25.789 24.276 -17.981 +S18 N7 N7 N NSP -1 22.658 24.129 -18.343 +S18 N8 N8 N NSP 1 21.861 23.384 -18.636 +S18 N9 N9 N NSP -1 21.064 22.648 -18.954 +S18 N4 N4 N N30 0 24.143 26.414 -15.829 +S18 C20 C20 C CH2 0 24.134 27.906 -16.009 +S18 C21 C21 C CH2 0 23.440 28.508 -17.236 +S18 C22 C22 C CR6 0 23.693 27.731 -18.504 +S18 N6 N6 N NRD6 0 24.968 27.388 -18.778 +S18 C26 C26 C CR16 0 22.656 27.414 -19.382 +S18 C25 C25 C CR16 0 22.935 26.712 -20.538 +S18 C24 C24 C CR16 0 24.233 26.352 -20.806 +S18 C23 C23 C CR16 0 25.209 26.706 -19.908 +S18 H1 H1 H H 0 14.800 28.745 -9.486 +S18 H2 H2 H H 0 15.640 29.287 -5.847 +S18 H3 H3 H H 0 17.565 29.989 -7.117 +S18 H4 H4 H H 0 16.944 29.923 -9.273 +S18 H5 H5 H H 0 18.881 28.169 -6.919 +S18 H6 H6 H H 0 17.670 27.629 -6.012 +S18 H7 H7 H H 0 18.510 28.235 -9.572 +S18 H8 H8 H H 0 16.276 26.851 -10.660 +S18 H9 H9 H H 0 16.918 28.086 -11.402 +S18 H10 H10 H H 0 18.955 26.842 -11.633 +S18 H11 H11 H H 0 18.235 25.596 -10.974 +S18 H12 H12 H H 0 16.740 25.490 -12.811 +S18 H13 H13 H H 0 17.452 26.737 -13.466 +S18 H14 H14 H H 0 18.829 24.275 -13.098 +S18 H15 H15 H H 0 18.024 24.586 -14.424 +S18 H16 H16 H H 0 21.028 24.474 -13.500 +S18 H17 H17 H H 0 22.073 26.908 -13.995 +S18 H18 H18 H H 0 22.866 25.657 -13.446 +S18 H19 H19 H H 0 22.967 24.762 -15.634 +S18 H20 H20 H H 0 22.176 26.006 -16.181 +S18 H21 H21 H H 0 25.118 25.026 -14.694 +S18 H22 H22 H H 0 25.658 26.492 -14.470 +S18 H23 H23 H H 0 26.663 26.265 -16.724 +S18 H24 H24 H H 0 27.378 25.524 -15.524 +S18 H25 H25 H H 0 27.273 23.030 -15.404 +S18 H26 H26 H H 0 26.981 21.041 -16.587 +S18 H27 H27 H H 0 25.924 21.117 -18.667 +S18 H28 H28 H H 0 25.205 23.147 -19.484 +S18 H30 H30 H H 0 23.724 28.304 -15.212 +S18 H31 H31 H H 0 25.066 28.216 -16.027 +S18 H32 H32 H H 0 22.475 28.548 -17.070 +S18 H33 H33 H H 0 23.754 29.427 -17.364 +S18 H34 H34 H H 0 21.782 27.665 -19.181 +S18 H35 H35 H H 0 22.242 26.483 -21.137 +S18 H36 H36 H H 0 24.449 25.874 -21.589 +S18 H37 H37 H H 0 26.100 26.458 -20.093 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S18 O1 O(C[5]N[5]2) +S18 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +S18 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +S18 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +S18 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +S18 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +S18 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +S18 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +S18 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +S18 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +S18 C7 C(CC[5]HH)(CCHH)(H)2 +S18 C8 C(CCHH)2(H)2 +S18 C9 C(CCHH)(CNO)(H)2 +S18 C10 C(CCHH)(NCH)(O) +S18 O2 O(CCN) +S18 N3 N(CCHH)(CCO)(H) +S18 C11 C(CHHN)(NCH)(H)2 +S18 C12 C(CHHN)(NCC)(H)2 +S18 C13 C(CC[6a]HH)(NCC)(H)2 +S18 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S18 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S18 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S18 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S18 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S18 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S18 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S18 N7 N(NN) +S18 N8 N(N)2 +S18 N9 N(NN) +S18 N4 N(CCHH)3 +S18 C20 C(CC[6a]HH)(NCC)(H)2 +S18 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S18 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S18 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S18 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S18 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S18 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S18 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S18 H1 H(N[5]C[5,5]C[5]) +S18 H2 H(N[5]C[5,5]C[5]) +S18 H3 H(C[5,5]C[5,5]C[5]N[5]) +S18 H4 H(C[5,5]C[5,5]C[5]N[5]) +S18 H5 H(C[5]C[5,5]S[5]H) +S18 H6 H(C[5]C[5,5]S[5]H) +S18 H7 H(C[5]C[5,5]S[5]C) +S18 H8 H(CC[5]CH) +S18 H9 H(CC[5]CH) +S18 H10 H(CCCH) +S18 H11 H(CCCH) +S18 H12 H(CCCH) +S18 H13 H(CCCH) +S18 H14 H(CCCH) +S18 H15 H(CCCH) +S18 H16 H(NCC) +S18 H17 H(CCHN) +S18 H18 H(CCHN) +S18 H19 H(CCHN) +S18 H20 H(CCHN) +S18 H21 H(CCHN) +S18 H22 H(CCHN) +S18 H23 H(CC[6a]CH) +S18 H24 H(CC[6a]CH) +S18 H25 H(C[6a]C[6a]2) +S18 H26 H(C[6a]C[6a]2) +S18 H27 H(C[6a]C[6a]2) +S18 H28 H(C[6a]C[6a]N[6a]) +S18 H30 H(CCHN) +S18 H31 H(CCHN) +S18 H32 H(CC[6a]CH) +S18 H33 H(CC[6a]CH) +S18 H34 H(C[6a]C[6a]2) +S18 H35 H(C[6a]C[6a]2) +S18 H36 H(C[6a]C[6a]2) +S18 H37 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id 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0.0100 1.347 0.0100 +S18 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +S18 C19 C18 DOUBLE y 1.381 0.0133 1.381 0.0133 +S18 C15 C19 SINGLE y 1.394 0.0100 1.394 0.0100 +S18 C14 C15 SINGLE n 1.503 0.0100 1.503 0.0100 +S18 N4 C20 SINGLE n 1.469 0.0150 1.469 0.0150 +S18 C12 N4 SINGLE n 1.469 0.0152 1.469 0.0152 +S18 C13 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +S18 C11 C12 SINGLE n 1.519 0.0138 1.519 0.0138 +S18 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +S18 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +S18 C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +S18 C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +S18 N3 C11 SINGLE n 1.457 0.0174 1.457 0.0174 +S18 C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +S18 C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +S18 C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +S18 C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +S18 C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +S18 S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +S18 N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +S18 C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +S18 C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +S18 C3 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +S18 O1 C1 DOUBLE n 1.240 0.0100 1.240 0.0100 +S18 C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +S18 C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +S18 N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +S18 N2 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +S18 N1 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +S18 C2 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +S18 C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +S18 C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +S18 C3 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +S18 C5 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +S18 C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +S18 C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +S18 C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +S18 C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +S18 C8 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +S18 C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +S18 C9 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +S18 C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +S18 N3 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +S18 C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +S18 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +S18 C12 H19 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C12 H20 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C13 H21 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C13 H22 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C14 H23 SINGLE n 1.092 0.0100 0.979 0.0139 +S18 C14 H24 SINGLE n 1.092 0.0100 0.979 0.0139 +S18 C19 H25 SINGLE n 1.085 0.0150 0.931 0.0200 +S18 C18 H26 SINGLE n 1.085 0.0150 0.944 0.0160 +S18 C17 H27 SINGLE n 1.085 0.0150 0.943 0.0187 +S18 C16 H28 SINGLE n 1.085 0.0150 0.943 0.0157 +S18 C20 H30 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C20 H31 SINGLE n 1.092 0.0100 0.981 0.0155 +S18 C21 H32 SINGLE n 1.092 0.0100 0.979 0.0139 +S18 C21 H33 SINGLE n 1.092 0.0100 0.979 0.0139 +S18 C26 H34 SINGLE n 1.085 0.0150 0.931 0.0200 +S18 C25 H35 SINGLE n 1.085 0.0150 0.944 0.0160 +S18 C24 H36 SINGLE n 1.085 0.0150 0.943 0.0187 +S18 C23 H37 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ 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112.468 3.00 +S18 C6 C5 H7 107.958 1.50 +S18 C4 C5 S1 104.439 3.00 +S18 C4 C5 H7 108.008 1.50 +S18 S1 C5 H7 107.905 1.50 +S18 C7 C6 C5 114.367 3.00 +S18 C7 C6 H8 108.645 1.50 +S18 C7 C6 H9 108.645 1.50 +S18 C5 C6 H8 108.636 1.50 +S18 C5 C6 H9 108.636 1.50 +S18 H8 C6 H9 107.591 1.50 +S18 C8 C7 C6 112.579 3.00 +S18 C8 C7 H10 108.661 1.50 +S18 C8 C7 H11 108.661 1.50 +S18 C6 C7 H10 109.093 1.50 +S18 C6 C7 H11 109.093 1.50 +S18 H10 C7 H11 107.572 1.94 +S18 C9 C8 C7 113.986 3.00 +S18 C9 C8 H12 108.843 1.50 +S18 C9 C8 H13 108.843 1.50 +S18 C7 C8 H12 108.606 1.80 +S18 C7 C8 H13 108.606 1.80 +S18 H12 C8 H13 107.566 1.82 +S18 C10 C9 C8 112.779 1.69 +S18 C10 C9 H14 108.933 1.50 +S18 C10 C9 H15 108.933 1.50 +S18 C8 C9 H14 108.951 1.50 +S18 C8 C9 H15 108.951 1.50 +S18 H14 C9 H15 107.827 1.56 +S18 O2 C10 N3 121.672 1.50 +S18 O2 C10 C9 121.605 1.50 +S18 N3 C10 C9 116.724 2.00 +S18 C10 N3 C11 123.124 2.41 +S18 C10 N3 H16 117.928 3.00 +S18 C11 N3 H16 118.948 2.54 +S18 C12 C11 N3 110.875 3.00 +S18 C12 C11 H17 109.465 1.50 +S18 C12 C11 H18 109.465 1.50 +S18 N3 C11 H17 109.159 1.50 +S18 N3 C11 H18 109.159 1.50 +S18 H17 C11 H18 107.969 1.50 +S18 N4 C12 C11 112.766 3.00 +S18 N4 C12 H19 109.141 1.50 +S18 N4 C12 H20 109.141 1.50 +S18 C11 C12 H19 108.988 1.50 +S18 C11 C12 H20 108.988 1.50 +S18 H19 C12 H20 107.919 1.50 +S18 N4 C13 C14 114.325 3.00 +S18 N4 C13 H21 108.350 1.50 +S18 N4 C13 H22 108.350 1.50 +S18 C14 C13 H21 108.636 1.50 +S18 C14 C13 H22 108.636 1.50 +S18 H21 C13 H22 107.729 1.50 +S18 C15 C14 C13 111.100 1.50 +S18 C15 C14 H23 109.126 1.50 +S18 C15 C14 H24 109.126 1.50 +S18 C13 C14 H23 109.564 1.50 +S18 C13 C14 H24 109.564 1.50 +S18 H23 C14 H24 107.895 1.50 +S18 N5 C15 C19 121.656 1.50 +S18 N5 C15 C14 116.715 1.50 +S18 C19 C15 C14 121.629 1.89 +S18 C18 C19 C15 119.320 1.50 +S18 C18 C19 H25 120.564 1.50 +S18 C15 C19 H25 120.117 1.50 +S18 C17 C18 C19 119.034 1.50 +S18 C17 C18 H26 120.498 1.50 +S18 C19 C18 H26 120.467 1.50 +S18 C16 C17 C18 118.416 1.50 +S18 C16 C17 H27 120.724 1.50 +S18 C18 C17 H27 120.859 1.50 +S18 C17 C16 N5 123.607 1.50 +S18 C17 C16 H28 118.470 1.50 +S18 N5 C16 H28 117.931 1.50 +S18 C16 N5 C15 117.958 1.50 +S18 N9 N8 N7 180.000 3.00 +S18 C20 N4 C12 112.624 3.00 +S18 C20 N4 C13 112.624 3.00 +S18 C12 N4 C13 112.624 3.00 +S18 C21 C20 N4 114.325 3.00 +S18 C21 C20 H30 108.636 1.50 +S18 C21 C20 H31 108.636 1.50 +S18 N4 C20 H30 108.350 1.50 +S18 N4 C20 H31 108.350 1.50 +S18 H30 C20 H31 107.729 1.50 +S18 C22 C21 C20 111.100 1.50 +S18 C22 C21 H32 109.126 1.50 +S18 C22 C21 H33 109.126 1.50 +S18 C20 C21 H32 109.564 1.50 +S18 C20 C21 H33 109.564 1.50 +S18 H32 C21 H33 107.895 1.50 +S18 C26 C22 N6 121.656 1.50 +S18 C26 C22 C21 121.629 1.89 +S18 N6 C22 C21 116.715 1.50 +S18 C23 N6 C22 117.958 1.50 +S18 C25 C26 C22 119.320 1.50 +S18 C25 C26 H34 120.564 1.50 +S18 C22 C26 H34 120.117 1.50 +S18 C24 C25 C26 119.034 1.50 +S18 C24 C25 H35 120.498 1.50 +S18 C26 C25 H35 120.467 1.50 +S18 C25 C24 C23 118.416 1.50 +S18 C25 C24 H36 120.859 1.50 +S18 C23 C24 H36 120.724 1.50 +S18 C24 C23 N6 123.607 1.50 +S18 C24 C23 H37 118.470 1.50 +S18 N6 C23 H37 117.931 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +S18 sp3_sp3_79 C6 C7 C8 C9 180.000 10.0 3 +S18 sp3_sp3_70 C7 C8 C9 C10 180.000 10.0 3 +S18 sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 +S18 sp2_sp2_45 C9 C10 N3 C11 180.000 5.0 2 +S18 sp2_sp2_48 O2 C10 N3 H16 180.000 5.0 2 +S18 sp2_sp3_32 C10 N3 C11 C12 120.000 20.0 6 +S18 sp3_sp3_52 N3 C11 C12 N4 180.000 10.0 3 +S18 sp3_sp3_40 C11 C12 N4 C20 180.000 10.0 3 +S18 sp3_sp3_61 N4 C13 C14 C15 180.000 10.0 3 +S18 sp3_sp3_47 C14 C13 N4 C20 -60.000 10.0 3 +S18 sp2_sp3_20 N5 C15 C14 C13 -90.000 20.0 6 +S18 sp2_sp2_17 N1 C1 N2 C4 0.000 5.0 1 +S18 sp2_sp2_20 O1 C1 N2 H1 0.000 5.0 1 +S18 sp2_sp2_49 N2 C1 N1 C2 0.000 5.0 1 +S18 sp2_sp2_52 O1 C1 N1 H2 0.000 5.0 1 +S18 const_41 N5 C15 C19 C18 0.000 0.0 1 +S18 const_44 C14 C15 C19 H25 0.000 0.0 1 +S18 const_sp2_sp2_1 C19 C15 N5 C16 0.000 0.0 1 +S18 const_13 C17 C18 C19 C15 0.000 0.0 1 +S18 const_16 H26 C18 C19 H25 0.000 0.0 1 +S18 const_sp2_sp2_9 C16 C17 C18 C19 0.000 0.0 1 +S18 const_12 H27 C17 C18 H26 0.000 0.0 1 +S18 const_sp2_sp2_5 N5 C16 C17 C18 0.000 0.0 1 +S18 const_sp2_sp2_8 H28 C16 C17 H27 0.000 0.0 1 +S18 const_sp2_sp2_3 C17 C16 N5 C15 0.000 0.0 1 +S18 sp3_sp3_35 C21 C20 N4 C12 -60.000 10.0 3 +S18 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 +S18 sp3_sp3_25 N4 C20 C21 C22 180.000 10.0 3 +S18 sp2_sp3_14 C26 C22 C21 C20 -90.000 20.0 6 +S18 const_39 C26 C22 N6 C23 0.000 0.0 1 +S18 const_21 N6 C22 C26 C25 0.000 0.0 1 +S18 const_24 C21 C22 C26 H34 0.000 0.0 1 +S18 const_37 C24 C23 N6 C22 0.000 0.0 1 +S18 const_25 C24 C25 C26 C22 0.000 0.0 1 +S18 const_28 H35 C25 C26 H34 0.000 0.0 1 +S18 const_29 C23 C24 C25 C26 0.000 0.0 1 +S18 const_32 H36 C24 C25 H35 0.000 0.0 1 +S18 const_33 N6 C23 C24 C25 0.000 0.0 1 +S18 const_36 H37 C23 C24 H36 0.000 0.0 1 +S18 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +S18 sp3_sp3_1 C3 C2 C4 C5 60.000 10.0 3 +S18 sp3_sp3_106 C4 C2 C3 S1 180.000 10.0 3 +S18 sp3_sp3_14 N2 C4 C5 C6 -60.000 10.0 3 +S18 sp3_sp3_22 C2 C3 S1 C5 -60.000 10.0 3 +S18 sp3_sp3_20 C6 C5 S1 C3 -60.000 10.0 3 +S18 sp3_sp3_97 C4 C5 C6 C7 180.000 10.0 3 +S18 sp3_sp3_88 C5 C6 C7 C8 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +S18 chir_1 C2 N1 C3 C4 negative +S18 chir_2 C4 N2 C5 C2 positive +S18 chir_3 C5 S1 C4 C6 positive +S18 chir_4 N4 C12 C13 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +S18 plan-1 C14 0.020 +S18 plan-1 C15 0.020 +S18 plan-1 C16 0.020 +S18 plan-1 C17 0.020 +S18 plan-1 C18 0.020 +S18 plan-1 C19 0.020 +S18 plan-1 H25 0.020 +S18 plan-1 H26 0.020 +S18 plan-1 H27 0.020 +S18 plan-1 H28 0.020 +S18 plan-1 N5 0.020 +S18 plan-2 C21 0.020 +S18 plan-2 C22 0.020 +S18 plan-2 C23 0.020 +S18 plan-2 C24 0.020 +S18 plan-2 C25 0.020 +S18 plan-2 C26 0.020 +S18 plan-2 H34 0.020 +S18 plan-2 H35 0.020 +S18 plan-2 H36 0.020 +S18 plan-2 H37 0.020 +S18 plan-2 N6 0.020 +S18 plan-3 C1 0.020 +S18 plan-3 N1 0.020 +S18 plan-3 N2 0.020 +S18 plan-3 O1 0.020 +S18 plan-4 C1 0.020 +S18 plan-4 C4 0.020 +S18 plan-4 H1 0.020 +S18 plan-4 N2 0.020 +S18 plan-5 C1 0.020 +S18 plan-5 C2 0.020 +S18 plan-5 H2 0.020 +S18 plan-5 N1 0.020 +S18 plan-6 C10 0.020 +S18 plan-6 C9 0.020 +S18 plan-6 N3 0.020 +S18 plan-6 O2 0.020 +S18 plan-7 C10 0.020 +S18 plan-7 C11 0.020 +S18 plan-7 H16 0.020 +S18 plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S18 ring-1 C1 NO +S18 ring-1 N2 NO +S18 ring-1 N1 NO +S18 ring-1 C2 NO +S18 ring-1 C4 NO +S18 ring-2 C15 YES +S18 ring-2 C19 YES +S18 ring-2 C18 YES +S18 ring-2 C17 YES +S18 ring-2 C16 YES +S18 ring-2 N5 YES +S18 ring-3 C22 YES +S18 ring-3 N6 YES +S18 ring-3 C26 YES +S18 ring-3 C25 YES +S18 ring-3 C24 YES +S18 ring-3 C23 YES +S18 ring-4 C2 NO +S18 ring-4 C4 NO +S18 ring-4 C3 NO +S18 ring-4 S1 NO +S18 ring-4 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S18 acedrg 290 "dictionary generator" +S18 acedrg_database 12 "data source" +S18 rdkit 2019.09.1 "Chemoinformatics tool" +S18 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +S18 servalcat 0.4.62 'optimization tool' diff --git a/s/S31.cif b/s/S31.cif new file mode 100644 index 0000000000..b3556a8c4f --- /dev/null +++ b/s/S31.cif @@ -0,0 +1,606 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +S31 S31 . NON-POLYMER 78 40 . + +data_comp_S31 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S31 CU1 CU1 CU CU 3.00 25.323 27.613 -16.320 +S31 O2 O2 O O 0 17.958 23.837 -16.112 +S31 C10 C10 C C 0 18.440 23.557 -15.005 +S31 C9 C9 C CH2 0 17.556 23.507 -13.777 +S31 C8 C8 C CH2 0 17.315 24.882 -13.156 +S31 C7 C7 C CH2 0 18.506 25.529 -12.427 +S31 C6 C6 C CH2 0 18.221 26.904 -11.807 +S31 C5 C5 C CH1 0 19.433 27.781 -11.474 +S31 C4 C4 C CH1 0 19.179 29.271 -11.054 +S31 N2 N2 N NH1 0 18.180 29.488 -10.028 +S31 S1 S1 S S2 0 20.414 27.155 -10.075 +S31 C3 C3 C CH2 0 21.416 28.638 -10.102 +S31 C2 C2 C CH1 0 20.465 29.805 -10.370 +S31 N1 N1 N NH1 0 19.949 30.413 -9.163 +S31 C1 C1 C CR5 0 18.639 30.177 -8.967 +S31 O1 O1 O O 0 17.972 30.535 -7.985 +S31 N3 N3 N NH1 0 19.758 23.350 -14.835 +S31 C11 C11 C CH2 0 20.838 23.668 -15.764 +S31 C12 C12 C CH2 0 22.755 25.461 -15.893 +S31 N4 N4 N N30 0 23.293 26.784 -15.363 +S31 C27 C27 C CH2 0 21.270 25.132 -15.638 +S31 C13 C13 C CH2 0 22.691 28.058 -15.883 +S31 C20 C20 C CH2 0 23.559 26.785 -13.882 +S31 C21 C21 C CH2 0 24.814 27.479 -13.346 +S31 C22 C22 C CR6 0 26.070 26.764 -13.763 +S31 C26 C26 C CR16 0 26.605 25.711 -13.020 +S31 C25 C25 C CR16 0 27.766 25.099 -13.451 +S31 C24 C24 C CR16 0 28.372 25.547 -14.599 +S31 C23 C23 C CR16 0 27.798 26.593 -15.277 +S31 N6 N6 N NRD6 0 26.667 27.201 -14.887 +S31 N8 N8 N NSP 1 26.121 30.621 -15.729 +S31 N9 N9 N NSP -1 25.835 29.548 -15.938 +S31 N7 N7 N NSP -1 26.394 31.694 -15.496 +S31 N5 N5 N NRD6 0 24.747 28.553 -18.022 +S31 C15 C15 C CR6 0 23.574 27.939 -18.269 +S31 C14 C14 C CH2 0 22.411 28.286 -17.375 +S31 C16 C16 C CR16 0 25.788 28.276 -18.823 +S31 C17 C17 C CR16 0 25.723 27.407 -19.883 +S31 C18 C18 C CR16 0 24.527 26.783 -20.143 +S31 C19 C19 C CR16 0 23.437 27.054 -19.339 +S31 O3 O3 O O -2 25.565 25.800 -17.093 +S31 H1 H1 H H 0 17.963 22.917 -13.106 +S31 H2 H2 H H 0 16.691 23.119 -14.027 +S31 H3 H3 H H 0 16.571 24.807 -12.519 +S31 H4 H4 H H 0 17.024 25.494 -13.867 +S31 H5 H5 H H 0 19.249 25.612 -13.066 +S31 H6 H6 H H 0 18.803 24.919 -11.717 +S31 H7 H7 H H 0 17.711 26.765 -10.981 +S31 H8 H8 H H 0 17.643 27.407 -12.421 +S31 H9 H9 H H 0 20.026 27.792 -12.281 +S31 H10 H10 H H 0 18.962 29.816 -11.848 +S31 H11 H11 H H 0 17.357 29.232 -10.078 +S31 H12 H12 H H 0 22.100 28.581 -10.815 +S31 H13 H13 H H 0 21.876 28.761 -9.234 +S31 H14 H14 H H 0 20.902 30.487 -10.934 +S31 H15 H15 H H 0 20.423 30.869 -8.605 +S31 H16 H16 H H 0 20.036 23.041 -14.064 +S31 H17 H17 H H 0 20.538 23.494 -16.679 +S31 H18 H18 H H 0 21.599 23.078 -15.578 +S31 H19 H19 H H 0 23.300 24.735 -15.518 +S31 H20 H20 H H 0 22.902 25.441 -16.860 +S31 H21 H21 H H 0 20.729 25.664 -16.261 +S31 H22 H22 H H 0 21.032 25.448 -14.740 +S31 H23 H23 H H 0 21.835 28.178 -15.416 +S31 H24 H24 H H 0 23.268 28.794 -15.591 +S31 H25 H25 H H 0 23.596 25.854 -13.574 +S31 H26 H26 H H 0 22.784 27.194 -13.438 +S31 H27 H27 H H 0 24.842 28.401 -13.673 +S31 H28 H28 H H 0 24.773 27.513 -12.368 +S31 H29 H29 H H 0 26.177 25.422 -12.245 +S31 H30 H30 H H 0 28.138 24.382 -12.962 +S31 H31 H31 H H 0 29.165 25.146 -14.914 +S31 H32 H32 H H 0 28.213 26.897 -16.067 +S31 H34 H34 H H 0 21.632 27.753 -17.638 +S31 H35 H35 H H 0 22.181 29.227 -17.515 +S31 H36 H36 H H 0 26.611 28.701 -18.640 +S31 H37 H37 H H 0 26.483 27.237 -20.415 +S31 H38 H38 H H 0 24.451 26.180 -20.865 +S31 H39 H39 H H 0 22.618 26.642 -19.502 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S31 O2 O(CCN) +S31 C10 C(CCHH)(NCH)(O) +S31 C9 C(CCHH)(CNO)(H)2 +S31 C8 C(CCHH)2(H)2 +S31 C7 C(CC[5]HH)(CCHH)(H)2 +S31 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +S31 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +S31 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +S31 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +S31 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +S31 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +S31 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +S31 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +S31 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +S31 O1 O(C[5]N[5]2) +S31 N3 N(CCHH)(CCO)(H) +S31 C11 C(CCHH)(NCH)(H)2 +S31 C12 C(CCHH)(NCC)(H)2 +S31 N4 N(CCHH)3 +S31 C27 C(CHHN)2(H)2 +S31 C13 C(CC[6a]HH)(NCC)(H)2 +S31 C20 C(CC[6a]HH)(NCC)(H)2 +S31 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S31 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S31 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S31 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S31 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S31 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S31 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S31 N8 N(N)2 +S31 N9 N(NN) +S31 N7 N(NN) +S31 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S31 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S31 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S31 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S31 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S31 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S31 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S31 O3 O +S31 H1 H(CCCH) +S31 H2 H(CCCH) +S31 H3 H(CCCH) +S31 H4 H(CCCH) +S31 H5 H(CCCH) +S31 H6 H(CCCH) +S31 H7 H(CC[5]CH) +S31 H8 H(CC[5]CH) +S31 H9 H(C[5]C[5,5]S[5]C) +S31 H10 H(C[5,5]C[5,5]C[5]N[5]) +S31 H11 H(N[5]C[5,5]C[5]) +S31 H12 H(C[5]C[5,5]S[5]H) +S31 H13 H(C[5]C[5,5]S[5]H) +S31 H14 H(C[5,5]C[5,5]C[5]N[5]) +S31 H15 H(N[5]C[5,5]C[5]) +S31 H16 H(NCC) +S31 H17 H(CCHN) +S31 H18 H(CCHN) +S31 H19 H(CCHN) +S31 H20 H(CCHN) +S31 H21 H(CCCH) +S31 H22 H(CCCH) +S31 H23 H(CCHN) +S31 H24 H(CCHN) +S31 H25 H(CCHN) +S31 H26 H(CCHN) +S31 H27 H(CC[6a]CH) +S31 H28 H(CC[6a]CH) +S31 H29 H(C[6a]C[6a]2) +S31 H30 H(C[6a]C[6a]2) +S31 H31 H(C[6a]C[6a]2) +S31 H32 H(C[6a]C[6a]N[6a]) +S31 H34 H(CC[6a]CH) +S31 H35 H(CC[6a]CH) +S31 H36 H(C[6a]C[6a]N[6a]) +S31 H37 H(C[6a]C[6a]2) +S31 H38 H(C[6a]C[6a]2) +S31 H39 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S31 N5 CU1 SING n 2.0 0.05 2.0 0.05 +S31 N9 CU1 SING n 2.02 0.04 2.02 0.04 +S31 O3 CU1 SING n 1.96 0.05 1.96 0.05 +S31 CU1 N6 SING n 2.0 0.05 2.0 0.05 +S31 CU1 N4 SING n 2.23 0.06 2.23 0.06 +S31 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +S31 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +S31 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +S31 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +S31 C15 C19 DOUBLE y 1.394 0.0100 1.394 0.0100 +S31 N8 N7 DOUBLE n 1.130 0.0197 1.130 0.0197 +S31 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +S31 N8 N9 DOUBLE n 1.130 0.0197 1.130 0.0197 +S31 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +S31 C24 C23 DOUBLE y 1.373 0.0197 1.373 0.0197 +S31 C23 N6 SINGLE y 1.342 0.0111 1.342 0.0111 +S31 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +S31 C25 C24 SINGLE y 1.373 0.0137 1.373 0.0137 +S31 C22 N6 DOUBLE y 1.347 0.0100 1.347 0.0100 +S31 C12 N4 SINGLE n 1.479 0.0171 1.479 0.0171 +S31 C12 C27 SINGLE n 1.514 0.0200 1.514 0.0200 +S31 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +S31 N4 C20 SINGLE n 1.469 0.0150 1.469 0.0150 +S31 C26 C25 DOUBLE y 1.381 0.0133 1.381 0.0133 +S31 N3 C11 SINGLE n 1.456 0.0106 1.456 0.0106 +S31 C11 C27 SINGLE n 1.518 0.0195 1.518 0.0195 +S31 O2 C10 DOUBLE n 1.234 0.0183 1.234 0.0183 +S31 C22 C26 SINGLE y 1.394 0.0100 1.394 0.0100 +S31 C21 C22 SINGLE n 1.503 0.0100 1.503 0.0100 +S31 C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +S31 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +S31 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +S31 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +S31 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +S31 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +S31 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +S31 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +S31 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +S31 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +S31 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +S31 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +S31 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +S31 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +S31 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +S31 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +S31 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +S31 C9 H1 SINGLE n 1.092 0.0100 0.981 0.0172 +S31 C9 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +S31 C8 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +S31 C8 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +S31 C7 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +S31 C7 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +S31 C6 H7 SINGLE n 1.092 0.0100 0.980 0.0163 +S31 C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +S31 C5 H9 SINGLE n 1.092 0.0100 1.000 0.0100 +S31 C4 H10 SINGLE n 1.092 0.0100 0.987 0.0184 +S31 N2 H11 SINGLE n 1.013 0.0120 0.863 0.0172 +S31 C3 H12 SINGLE n 1.092 0.0100 0.990 0.0100 +S31 C3 H13 SINGLE n 1.092 0.0100 0.990 0.0100 +S31 C2 H14 SINGLE n 1.092 0.0100 0.987 0.0184 +S31 N1 H15 SINGLE n 1.013 0.0120 0.863 0.0172 +S31 N3 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +S31 C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +S31 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +S31 C12 H19 SINGLE n 1.092 0.0100 0.980 0.0176 +S31 C12 H20 SINGLE n 1.092 0.0100 0.980 0.0176 +S31 C27 H21 SINGLE n 1.092 0.0100 0.982 0.0161 +S31 C27 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +S31 C13 H23 SINGLE n 1.092 0.0100 0.981 0.0155 +S31 C13 H24 SINGLE n 1.092 0.0100 0.981 0.0155 +S31 C20 H25 SINGLE n 1.092 0.0100 0.981 0.0155 +S31 C20 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +S31 C21 H27 SINGLE n 1.092 0.0100 0.979 0.0139 +S31 C21 H28 SINGLE n 1.092 0.0100 0.979 0.0139 +S31 C26 H29 SINGLE n 1.085 0.0150 0.931 0.0200 +S31 C25 H30 SINGLE n 1.085 0.0150 0.944 0.0160 +S31 C24 H31 SINGLE n 1.085 0.0150 0.943 0.0187 +S31 C23 H32 SINGLE n 1.085 0.0150 0.943 0.0157 +S31 C14 H34 SINGLE n 1.092 0.0100 0.979 0.0139 +S31 C14 H35 SINGLE n 1.092 0.0100 0.979 0.0139 +S31 C16 H36 SINGLE n 1.085 0.0150 0.943 0.0157 +S31 C17 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +S31 C18 H38 SINGLE n 1.085 0.0150 0.944 0.0160 +S31 C19 H39 SINGLE n 1.085 0.0150 0.931 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +S31 CU1 N9 N8 180.00 5.0 +S31 O2 C10 N3 121.672 1.50 +S31 O2 C10 C9 121.605 1.50 +S31 N3 C10 C9 116.724 2.00 +S31 C10 C9 C8 112.779 1.69 +S31 C10 C9 H1 108.933 1.50 +S31 C10 C9 H2 108.933 1.50 +S31 C8 C9 H1 108.951 1.50 +S31 C8 C9 H2 108.951 1.50 +S31 H1 C9 H2 107.827 1.56 +S31 C9 C8 C7 113.986 3.00 +S31 C9 C8 H3 108.843 1.50 +S31 C9 C8 H4 108.843 1.50 +S31 C7 C8 H3 108.606 1.80 +S31 C7 C8 H4 108.606 1.80 +S31 H3 C8 H4 107.566 1.82 +S31 C8 C7 C6 112.579 3.00 +S31 C8 C7 H5 108.661 1.50 +S31 C8 C7 H6 108.661 1.50 +S31 C6 C7 H5 109.093 1.50 +S31 C6 C7 H6 109.093 1.50 +S31 H5 C7 H6 107.572 1.94 +S31 C7 C6 C5 114.367 3.00 +S31 C7 C6 H7 108.645 1.50 +S31 C7 C6 H8 108.645 1.50 +S31 C5 C6 H7 108.636 1.50 +S31 C5 C6 H8 108.636 1.50 +S31 H7 C6 H8 107.591 1.50 +S31 C6 C5 C4 115.638 3.00 +S31 C6 C5 S1 112.468 3.00 +S31 C6 C5 H9 107.958 1.50 +S31 C4 C5 S1 104.439 3.00 +S31 C4 C5 H9 108.008 1.50 +S31 S1 C5 H9 107.905 1.50 +S31 C5 C4 N2 114.000 3.00 +S31 C5 C4 C2 108.461 1.50 +S31 C5 C4 H10 110.742 1.50 +S31 N2 C4 C2 102.833 1.50 +S31 N2 C4 H10 110.185 1.50 +S31 C2 C4 H10 110.728 1.50 +S31 C4 N2 C1 113.758 1.58 +S31 C4 N2 H11 124.258 3.00 +S31 C1 N2 H11 121.984 3.00 +S31 C5 S1 C3 89.912 3.00 +S31 S1 C3 C2 106.405 3.00 +S31 S1 C3 H12 110.460 1.50 +S31 S1 C3 H13 110.460 1.50 +S31 C2 C3 H12 110.391 1.50 +S31 C2 C3 H13 110.391 1.50 +S31 H12 C3 H13 108.555 1.50 +S31 C4 C2 C3 108.476 3.00 +S31 C4 C2 N1 102.833 1.50 +S31 C4 C2 H14 110.728 1.50 +S31 C3 C2 N1 114.000 3.00 +S31 C3 C2 H14 110.608 1.50 +S31 N1 C2 H14 110.185 1.50 +S31 C1 N1 C2 113.758 1.58 +S31 C1 N1 H15 121.984 3.00 +S31 C2 N1 H15 124.258 3.00 +S31 N2 C1 O1 125.896 1.55 +S31 N2 C1 N1 108.208 1.50 +S31 O1 C1 N1 125.896 1.55 +S31 C11 N3 C10 124.354 3.00 +S31 C11 N3 H16 118.140 3.00 +S31 C10 N3 H16 117.506 3.00 +S31 N3 C11 C27 111.909 2.44 +S31 N3 C11 H17 108.989 1.50 +S31 N3 C11 H18 108.989 1.50 +S31 C27 C11 H17 109.341 1.50 +S31 C27 C11 H18 109.341 1.50 +S31 H17 C11 H18 107.932 1.94 +S31 N4 C12 C27 114.046 3.00 +S31 N4 C12 H19 108.829 1.76 +S31 N4 C12 H20 108.829 1.76 +S31 C27 C12 H19 108.861 1.50 +S31 C27 C12 H20 108.861 1.50 +S31 H19 C12 H20 107.637 1.50 +S31 C12 N4 C13 114.336 3.00 +S31 C12 N4 C20 114.336 3.00 +S31 C13 N4 C20 112.624 3.00 +S31 C12 C27 C11 113.554 3.00 +S31 C12 C27 H21 108.948 1.50 +S31 C12 C27 H22 108.948 1.50 +S31 C11 C27 H21 108.968 1.50 +S31 C11 C27 H22 108.968 1.50 +S31 H21 C27 H22 107.601 2.35 +S31 C14 C13 N4 114.325 3.00 +S31 C14 C13 H23 108.636 1.50 +S31 C14 C13 H24 108.636 1.50 +S31 N4 C13 H23 108.350 1.50 +S31 N4 C13 H24 108.350 1.50 +S31 H23 C13 H24 107.729 1.50 +S31 N4 C20 C21 114.325 3.00 +S31 N4 C20 H25 108.350 1.50 +S31 N4 C20 H26 108.350 1.50 +S31 C21 C20 H25 108.636 1.50 +S31 C21 C20 H26 108.636 1.50 +S31 H25 C20 H26 107.729 1.50 +S31 C22 C21 C20 111.100 1.50 +S31 C22 C21 H27 109.126 1.50 +S31 C22 C21 H28 109.126 1.50 +S31 C20 C21 H27 109.564 1.50 +S31 C20 C21 H28 109.564 1.50 +S31 H27 C21 H28 107.895 1.50 +S31 N6 C22 C26 121.656 1.50 +S31 N6 C22 C21 116.715 1.50 +S31 C26 C22 C21 121.629 1.89 +S31 C25 C26 C22 119.320 1.50 +S31 C25 C26 H29 120.564 1.50 +S31 C22 C26 H29 120.117 1.50 +S31 C24 C25 C26 119.034 1.50 +S31 C24 C25 H30 120.498 1.50 +S31 C26 C25 H30 120.467 1.50 +S31 C23 C24 C25 118.416 1.50 +S31 C23 C24 H31 120.724 1.50 +S31 C25 C24 H31 120.859 1.50 +S31 C24 C23 N6 123.607 1.50 +S31 C24 C23 H32 118.470 1.50 +S31 N6 C23 H32 117.931 1.50 +S31 C23 N6 C22 117.958 1.50 +S31 N7 N8 N9 180.000 3.00 +S31 C16 N5 C15 117.958 1.50 +S31 C19 C15 N5 121.656 1.50 +S31 C19 C15 C14 121.629 1.89 +S31 N5 C15 C14 116.715 1.50 +S31 C15 C14 C13 111.100 1.50 +S31 C15 C14 H34 109.126 1.50 +S31 C15 C14 H35 109.126 1.50 +S31 C13 C14 H34 109.564 1.50 +S31 C13 C14 H35 109.564 1.50 +S31 H34 C14 H35 107.895 1.50 +S31 C17 C16 N5 123.607 1.50 +S31 C17 C16 H36 118.470 1.50 +S31 N5 C16 H36 117.931 1.50 +S31 C18 C17 C16 118.416 1.50 +S31 C18 C17 H37 120.859 1.50 +S31 C16 C17 H37 120.724 1.50 +S31 C17 C18 C19 119.034 1.50 +S31 C17 C18 H38 120.498 1.50 +S31 C19 C18 H38 120.467 1.50 +S31 C18 C19 C15 119.320 1.50 +S31 C18 C19 H39 120.564 1.50 +S31 C15 C19 H39 120.117 1.50 +S31 O3 CU1 N4 95.326 7.002 +S31 O3 CU1 N9 165.283 7.233 +S31 O3 CU1 N5 90.948 5.132 +S31 O3 CU1 N6 90.948 5.132 +S31 N4 CU1 N9 97.644 8.14 +S31 N4 CU1 N5 94.086 9.772 +S31 N4 CU1 N6 94.086 9.772 +S31 N9 CU1 N5 88.442 6.646 +S31 N9 CU1 N6 88.442 6.646 +S31 N5 CU1 N6 168.964 7.808 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +S31 sp3_sp3_19 C4 C2 C3 S1 60.000 10.0 3 +S31 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +S31 sp2_sp2_23 N2 C1 N1 C2 0.000 5.0 1 +S31 sp2_sp2_26 O1 C1 N1 H15 0.000 5.0 1 +S31 sp2_sp3_20 C10 N3 C11 C27 120.000 20.0 6 +S31 sp3_sp3_67 N3 C11 C27 C12 180.000 10.0 3 +S31 sp3_sp3_40 C27 C12 N4 C13 180.000 10.0 3 +S31 sp3_sp3_46 N4 C12 C27 C11 180.000 10.0 3 +S31 sp3_sp3_56 C14 C13 N4 C12 -60.000 10.0 3 +S31 sp3_sp3_61 C21 C20 N4 C12 180.000 10.0 3 +S31 sp2_sp2_49 C9 C10 N3 C11 180.000 5.0 2 +S31 sp2_sp2_52 O2 C10 N3 H16 180.000 5.0 2 +S31 sp2_sp3_32 O2 C10 C9 C8 120.000 20.0 6 +S31 sp3_sp3_31 N4 C13 C14 C15 180.000 10.0 3 +S31 sp3_sp3_76 N4 C20 C21 C22 180.000 10.0 3 +S31 sp2_sp3_26 N6 C22 C21 C20 -90.000 20.0 6 +S31 const_45 N6 C22 C26 C25 0.000 0.0 1 +S31 const_48 C21 C22 C26 H29 0.000 0.0 1 +S31 const_27 C26 C22 N6 C23 0.000 0.0 1 +S31 const_39 C24 C25 C26 C22 0.000 0.0 1 +S31 const_42 H30 C25 C26 H29 0.000 0.0 1 +S31 const_35 C23 C24 C25 C26 0.000 0.0 1 +S31 const_38 H31 C24 C25 H30 0.000 0.0 1 +S31 const_31 N6 C23 C24 C25 0.000 0.0 1 +S31 const_34 H32 C23 C24 H31 0.000 0.0 1 +S31 const_29 C24 C23 N6 C22 0.000 0.0 1 +S31 sp3_sp3_85 C7 C8 C9 C10 180.000 10.0 3 +S31 const_43 C19 C15 N5 C16 0.000 0.0 1 +S31 const_sp2_sp2_1 C17 C16 N5 C15 0.000 0.0 1 +S31 sp2_sp3_14 C19 C15 C14 C13 -90.000 20.0 6 +S31 const_15 N5 C15 C19 C18 0.000 0.0 1 +S31 const_18 C14 C15 C19 H39 0.000 0.0 1 +S31 const_sp2_sp2_3 N5 C16 C17 C18 0.000 0.0 1 +S31 const_sp2_sp2_6 H36 C16 C17 H37 0.000 0.0 1 +S31 const_sp2_sp2_7 C16 C17 C18 C19 0.000 0.0 1 +S31 const_10 H37 C17 C18 H38 0.000 0.0 1 +S31 const_11 C17 C18 C19 C15 0.000 0.0 1 +S31 const_14 H38 C18 C19 H39 0.000 0.0 1 +S31 sp3_sp3_94 C6 C7 C8 C9 180.000 10.0 3 +S31 sp3_sp3_103 C5 C6 C7 C8 180.000 10.0 3 +S31 sp3_sp3_112 C4 C5 C6 C7 180.000 10.0 3 +S31 sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 +S31 sp3_sp3_122 C6 C5 S1 C3 60.000 10.0 3 +S31 sp3_sp3_10 C3 C2 C4 C5 -60.000 10.0 3 +S31 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 +S31 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 +S31 sp2_sp2_22 O1 C1 N2 H11 0.000 5.0 1 +S31 sp3_sp3_28 C2 C3 S1 C5 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +S31 chir_1 C5 S1 C4 C6 positive +S31 chir_2 C4 N2 C5 C2 positive +S31 chir_3 C2 N1 C3 C4 negative +S31 chir_4 N4 C20 C13 C12 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +S31 plan-1 C21 0.020 +S31 plan-1 C22 0.020 +S31 plan-1 C23 0.020 +S31 plan-1 C24 0.020 +S31 plan-1 C25 0.020 +S31 plan-1 C26 0.020 +S31 plan-1 H29 0.020 +S31 plan-1 H30 0.020 +S31 plan-1 H31 0.020 +S31 plan-1 H32 0.020 +S31 plan-1 N6 0.020 +S31 plan-2 C14 0.020 +S31 plan-2 C15 0.020 +S31 plan-2 C16 0.020 +S31 plan-2 C17 0.020 +S31 plan-2 C18 0.020 +S31 plan-2 C19 0.020 +S31 plan-2 H36 0.020 +S31 plan-2 H37 0.020 +S31 plan-2 H38 0.020 +S31 plan-2 H39 0.020 +S31 plan-2 N5 0.020 +S31 plan-3 C10 0.020 +S31 plan-3 C9 0.020 +S31 plan-3 N3 0.020 +S31 plan-3 O2 0.020 +S31 plan-4 C1 0.020 +S31 plan-4 C4 0.020 +S31 plan-4 H11 0.020 +S31 plan-4 N2 0.020 +S31 plan-5 C1 0.020 +S31 plan-5 C2 0.020 +S31 plan-5 H15 0.020 +S31 plan-5 N1 0.020 +S31 plan-6 C1 0.020 +S31 plan-6 N1 0.020 +S31 plan-6 N2 0.020 +S31 plan-6 O1 0.020 +S31 plan-7 C10 0.020 +S31 plan-7 C11 0.020 +S31 plan-7 H16 0.020 +S31 plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S31 ring-1 C5 NO +S31 ring-1 C4 NO +S31 ring-1 S1 NO +S31 ring-1 C3 NO +S31 ring-1 C2 NO +S31 ring-2 C4 NO +S31 ring-2 N2 NO +S31 ring-2 C2 NO +S31 ring-2 N1 NO +S31 ring-2 C1 NO +S31 ring-3 C22 YES +S31 ring-3 C26 YES +S31 ring-3 C25 YES +S31 ring-3 C24 YES +S31 ring-3 C23 YES +S31 ring-3 N6 YES +S31 ring-4 N5 YES +S31 ring-4 C15 YES +S31 ring-4 C16 YES +S31 ring-4 C17 YES +S31 ring-4 C18 YES +S31 ring-4 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S31 acedrg 290 "dictionary generator" +S31 acedrg_database 12 "data source" +S31 rdkit 2019.09.1 "Chemoinformatics tool" +S31 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +S31 servalcat 0.4.62 'optimization tool' diff --git a/s/S32.cif b/s/S32.cif new file mode 100644 index 0000000000..dcc6f6f177 --- /dev/null +++ b/s/S32.cif @@ -0,0 +1,591 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +S32 S32 . NON-POLYMER 75 37 . + +data_comp_S32 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S32 CU1 CU1 CU CU 2.00 24.805 27.025 -16.169 +S32 O1 O1 O O 0 17.656 30.372 -8.180 +S32 C1 C1 C CR5 0 18.332 30.030 -9.161 +S32 N2 N2 N NH1 0 17.912 29.262 -10.183 +S32 N1 N1 N NH1 0 19.613 30.368 -9.396 +S32 C2 C2 C CH1 0 20.153 29.763 -10.593 +S32 C4 C4 C CH1 0 18.909 29.078 -11.218 +S32 C3 C3 C CH2 0 21.221 28.706 -10.306 +S32 S1 S1 S S2 0 20.365 27.140 -10.168 +S32 C5 C5 C CH1 0 19.289 27.595 -11.563 +S32 C6 C6 C CH2 0 18.153 26.592 -11.805 +S32 C7 C7 C CH2 0 18.538 25.211 -12.354 +S32 C8 C8 C CH2 0 17.437 24.491 -13.154 +S32 C9 C9 C CH2 0 17.785 23.116 -13.725 +S32 C10 C10 C C 0 18.761 23.179 -14.882 +S32 O2 O2 O O 0 18.398 23.614 -15.986 +S32 N3 N3 N NH1 0 20.039 22.835 -14.642 +S32 C11 C11 C CH2 0 21.227 23.297 -15.352 +S32 C27 C27 C CH2 0 21.733 24.585 -14.721 +S32 C12 C12 C CH2 0 22.891 25.304 -15.425 +S32 C13 C13 C CH2 0 23.800 26.864 -13.604 +S32 C14 C14 C CH2 0 25.092 27.677 -13.479 +S32 C15 C15 C CR6 0 26.288 26.874 -13.915 +S32 C19 C19 C CR16 0 27.081 26.180 -13.001 +S32 C18 C18 C CR16 0 28.166 25.457 -13.458 +S32 C17 C17 C CR16 0 28.437 25.437 -14.804 +S32 C16 C16 C CR16 0 27.615 26.141 -15.650 +S32 N5 N5 N NRD6 0 26.556 26.852 -15.235 +S32 N4 N4 N N30 0 23.215 26.717 -14.979 +S32 C20 C20 C CH2 0 22.292 27.829 -15.384 +S32 C21 C21 C CH2 0 22.090 28.176 -16.864 +S32 C22 C22 C CR6 0 23.368 28.174 -17.666 +S32 N6 N6 N NRD6 0 24.460 28.737 -17.109 +S32 C26 C26 C CR16 0 23.408 27.656 -18.960 +S32 C25 C25 C CR16 0 24.592 27.689 -19.671 +S32 C24 C24 C CR16 0 25.706 28.244 -19.090 +S32 C23 C23 C CR16 0 25.598 28.750 -17.819 +S32 O3 O3 O O -2 25.202 25.314 -17.498 +S32 H1 H1 H H 0 17.112 28.939 -10.206 +S32 H2 H2 H H 0 20.057 30.884 -8.866 +S32 H3 H3 H H 0 20.508 30.459 -11.196 +S32 H4 H4 H H 0 18.630 29.557 -12.035 +S32 H5 H5 H H 0 21.882 28.675 -11.043 +S32 H6 H6 H H 0 21.697 28.916 -9.464 +S32 H7 H7 H H 0 19.853 27.612 -12.389 +S32 H8 H8 H H 0 17.682 26.459 -10.956 +S32 H9 H9 H H 0 17.514 27.005 -12.426 +S32 H10 H10 H H 0 19.326 25.303 -12.933 +S32 H11 H11 H H 0 18.799 24.635 -11.603 +S32 H12 H12 H H 0 16.651 24.393 -12.572 +S32 H13 H13 H H 0 17.170 25.075 -13.898 +S32 H14 H14 H H 0 18.160 22.557 -13.010 +S32 H15 H15 H H 0 16.959 22.686 -14.034 +S32 H16 H16 H H 0 20.218 22.355 -13.931 +S32 H17 H17 H H 0 21.922 22.609 -15.303 +S32 H18 H18 H H 0 21.008 23.451 -16.294 +S32 H19 H19 H H 0 20.978 25.207 -14.649 +S32 H20 H20 H H 0 22.009 24.385 -13.800 +S32 H21 H21 H H 0 23.698 24.760 -15.308 +S32 H22 H22 H H 0 22.702 25.320 -16.388 +S32 H23 H23 H H 0 23.978 25.968 -13.242 +S32 H24 H24 H H 0 23.125 27.277 -13.022 +S32 H25 H25 H H 0 25.026 28.481 -14.034 +S32 H26 H26 H H 0 25.211 27.962 -12.550 +S32 H27 H27 H H 0 26.879 26.207 -12.093 +S32 H28 H28 H H 0 28.713 24.983 -12.852 +S32 H29 H29 H H 0 29.172 24.952 -15.141 +S32 H30 H30 H H 0 27.803 26.127 -16.574 +S32 H31 H31 H H 0 21.408 27.623 -15.010 +S32 H32 H32 H H 0 22.596 28.651 -14.940 +S32 H33 H33 H H 0 21.465 27.533 -17.259 +S32 H34 H34 H H 0 21.681 29.062 -16.932 +S32 H35 H35 H H 0 22.643 27.281 -19.335 +S32 H36 H36 H H 0 24.637 27.330 -20.543 +S32 H37 H37 H H 0 26.526 28.278 -19.553 +S32 H38 H38 H H 0 26.362 29.133 -17.421 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S32 O1 O(C[5]N[5]2) +S32 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +S32 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +S32 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +S32 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +S32 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +S32 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +S32 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +S32 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +S32 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +S32 C7 C(CC[5]HH)(CCHH)(H)2 +S32 C8 C(CCHH)2(H)2 +S32 C9 C(CCHH)(CNO)(H)2 +S32 C10 C(CCHH)(NCH)(O) +S32 O2 O(CCN) +S32 N3 N(CCHH)(CCO)(H) +S32 C11 C(CCHH)(NCH)(H)2 +S32 C27 C(CHHN)2(H)2 +S32 C12 C(CCHH)(NCC)(H)2 +S32 C13 C(CC[6a]HH)(NCC)(H)2 +S32 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S32 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S32 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S32 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S32 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S32 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S32 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S32 N4 N(CCHH)3 +S32 C20 C(CC[6a]HH)(NCC)(H)2 +S32 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +S32 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +S32 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +S32 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +S32 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +S32 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +S32 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +S32 O3 O +S32 H1 H(N[5]C[5,5]C[5]) +S32 H2 H(N[5]C[5,5]C[5]) +S32 H3 H(C[5,5]C[5,5]C[5]N[5]) +S32 H4 H(C[5,5]C[5,5]C[5]N[5]) +S32 H5 H(C[5]C[5,5]S[5]H) +S32 H6 H(C[5]C[5,5]S[5]H) +S32 H7 H(C[5]C[5,5]S[5]C) +S32 H8 H(CC[5]CH) +S32 H9 H(CC[5]CH) +S32 H10 H(CCCH) +S32 H11 H(CCCH) +S32 H12 H(CCCH) +S32 H13 H(CCCH) +S32 H14 H(CCCH) +S32 H15 H(CCCH) +S32 H16 H(NCC) +S32 H17 H(CCHN) +S32 H18 H(CCHN) +S32 H19 H(CCCH) +S32 H20 H(CCCH) +S32 H21 H(CCHN) +S32 H22 H(CCHN) +S32 H23 H(CCHN) +S32 H24 H(CCHN) +S32 H25 H(CC[6a]CH) +S32 H26 H(CC[6a]CH) +S32 H27 H(C[6a]C[6a]2) +S32 H28 H(C[6a]C[6a]2) +S32 H29 H(C[6a]C[6a]2) +S32 H30 H(C[6a]C[6a]N[6a]) +S32 H31 H(CCHN) +S32 H32 H(CCHN) +S32 H33 H(CC[6a]CH) +S32 H34 H(CC[6a]CH) +S32 H35 H(C[6a]C[6a]2) +S32 H36 H(C[6a]C[6a]2) +S32 H37 H(C[6a]C[6a]2) +S32 H38 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S32 N6 CU1 SING n 1.99 0.05 1.99 0.05 +S32 O3 CU1 SING n 2.2 0.02 2.2 0.02 +S32 CU1 N5 SING n 1.99 0.05 1.99 0.05 +S32 CU1 N4 SING n 1.99 0.05 1.99 0.05 +S32 C25 C24 DOUBLE y 1.373 0.0137 1.373 0.0137 +S32 C24 C23 SINGLE y 1.373 0.0197 1.373 0.0197 +S32 C26 C25 SINGLE y 1.381 0.0133 1.381 0.0133 +S32 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +S32 C22 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 +S32 C22 N6 SINGLE y 1.347 0.0100 1.347 0.0100 +S32 C21 C22 SINGLE n 1.503 0.0100 1.503 0.0100 +S32 C17 C16 DOUBLE y 1.373 0.0197 1.373 0.0197 +S32 C16 N5 SINGLE y 1.342 0.0111 1.342 0.0111 +S32 C20 C21 SINGLE n 1.528 0.0100 1.528 0.0100 +S32 C18 C17 SINGLE y 1.373 0.0137 1.373 0.0137 +S32 C15 N5 DOUBLE y 1.347 0.0100 1.347 0.0100 +S32 C12 N4 SINGLE n 1.479 0.0171 1.479 0.0171 +S32 C27 C12 SINGLE n 1.514 0.0200 1.514 0.0200 +S32 N4 C20 SINGLE n 1.469 0.0150 1.469 0.0150 +S32 C13 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +S32 C11 C27 SINGLE n 1.518 0.0195 1.518 0.0195 +S32 N3 C11 SINGLE n 1.456 0.0106 1.456 0.0106 +S32 C19 C18 DOUBLE y 1.381 0.0133 1.381 0.0133 +S32 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +S32 C15 C19 SINGLE y 1.394 0.0100 1.394 0.0100 +S32 C14 C15 SINGLE n 1.503 0.0100 1.503 0.0100 +S32 C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +S32 C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +S32 C13 C14 SINGLE n 1.528 0.0100 1.528 0.0100 +S32 C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +S32 C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +S32 C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +S32 C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +S32 C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +S32 S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +S32 N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +S32 C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +S32 C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +S32 C3 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +S32 O1 C1 DOUBLE n 1.240 0.0100 1.240 0.0100 +S32 C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +S32 C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +S32 N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +S32 N2 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +S32 N1 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +S32 C2 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +S32 C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +S32 C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +S32 C3 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +S32 C5 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +S32 C6 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +S32 C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +S32 C7 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +S32 C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +S32 C8 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +S32 C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +S32 C9 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +S32 C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +S32 N3 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +S32 C11 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +S32 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +S32 C27 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +S32 C27 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +S32 C12 H21 SINGLE n 1.092 0.0100 0.980 0.0176 +S32 C12 H22 SINGLE n 1.092 0.0100 0.980 0.0176 +S32 C13 H23 SINGLE n 1.092 0.0100 0.981 0.0155 +S32 C13 H24 SINGLE n 1.092 0.0100 0.981 0.0155 +S32 C14 H25 SINGLE n 1.092 0.0100 0.979 0.0139 +S32 C14 H26 SINGLE n 1.092 0.0100 0.979 0.0139 +S32 C19 H27 SINGLE n 1.085 0.0150 0.931 0.0200 +S32 C18 H28 SINGLE n 1.085 0.0150 0.944 0.0160 +S32 C17 H29 SINGLE n 1.085 0.0150 0.943 0.0187 +S32 C16 H30 SINGLE n 1.085 0.0150 0.943 0.0157 +S32 C20 H31 SINGLE n 1.092 0.0100 0.981 0.0155 +S32 C20 H32 SINGLE n 1.092 0.0100 0.981 0.0155 +S32 C21 H33 SINGLE n 1.092 0.0100 0.979 0.0139 +S32 C21 H34 SINGLE n 1.092 0.0100 0.979 0.0139 +S32 C26 H35 SINGLE n 1.085 0.0150 0.931 0.0200 +S32 C25 H36 SINGLE n 1.085 0.0150 0.944 0.0160 +S32 C24 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +S32 C23 H38 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +S32 N2 C1 O1 125.896 1.55 +S32 N2 C1 N1 108.208 1.50 +S32 O1 C1 N1 125.896 1.55 +S32 C4 N2 C1 113.758 1.58 +S32 C4 N2 H1 124.258 3.00 +S32 C1 N2 H1 121.984 3.00 +S32 C1 N1 C2 113.758 1.58 +S32 C1 N1 H2 121.984 3.00 +S32 C2 N1 H2 124.258 3.00 +S32 C4 C2 C3 108.476 3.00 +S32 C4 C2 N1 102.833 1.50 +S32 C4 C2 H3 110.728 1.50 +S32 C3 C2 N1 114.000 3.00 +S32 C3 C2 H3 110.608 1.50 +S32 N1 C2 H3 110.185 1.50 +S32 C5 C4 N2 114.000 3.00 +S32 C5 C4 C2 108.461 1.50 +S32 C5 C4 H4 110.742 1.50 +S32 N2 C4 C2 102.833 1.50 +S32 N2 C4 H4 110.185 1.50 +S32 C2 C4 H4 110.728 1.50 +S32 S1 C3 C2 106.405 3.00 +S32 S1 C3 H5 110.460 1.50 +S32 S1 C3 H6 110.460 1.50 +S32 C2 C3 H5 110.391 1.50 +S32 C2 C3 H6 110.391 1.50 +S32 H5 C3 H6 108.555 1.50 +S32 C5 S1 C3 89.912 3.00 +S32 C6 C5 C4 115.638 3.00 +S32 C6 C5 S1 112.468 3.00 +S32 C6 C5 H7 107.958 1.50 +S32 C4 C5 S1 104.439 3.00 +S32 C4 C5 H7 108.008 1.50 +S32 S1 C5 H7 107.905 1.50 +S32 C7 C6 C5 114.367 3.00 +S32 C7 C6 H8 108.645 1.50 +S32 C7 C6 H9 108.645 1.50 +S32 C5 C6 H8 108.636 1.50 +S32 C5 C6 H9 108.636 1.50 +S32 H8 C6 H9 107.591 1.50 +S32 C8 C7 C6 112.579 3.00 +S32 C8 C7 H10 108.661 1.50 +S32 C8 C7 H11 108.661 1.50 +S32 C6 C7 H10 109.093 1.50 +S32 C6 C7 H11 109.093 1.50 +S32 H10 C7 H11 107.572 1.94 +S32 C9 C8 C7 113.986 3.00 +S32 C9 C8 H12 108.843 1.50 +S32 C9 C8 H13 108.843 1.50 +S32 C7 C8 H12 108.606 1.80 +S32 C7 C8 H13 108.606 1.80 +S32 H12 C8 H13 107.566 1.82 +S32 C10 C9 C8 112.779 1.69 +S32 C10 C9 H14 108.933 1.50 +S32 C10 C9 H15 108.933 1.50 +S32 C8 C9 H14 108.951 1.50 +S32 C8 C9 H15 108.951 1.50 +S32 H14 C9 H15 107.827 1.56 +S32 O2 C10 N3 121.672 1.50 +S32 O2 C10 C9 121.605 1.50 +S32 N3 C10 C9 116.724 2.00 +S32 C11 N3 C10 124.354 3.00 +S32 C11 N3 H16 118.140 3.00 +S32 C10 N3 H16 117.506 3.00 +S32 C27 C11 N3 111.909 2.44 +S32 C27 C11 H17 109.341 1.50 +S32 C27 C11 H18 109.341 1.50 +S32 N3 C11 H17 108.989 1.50 +S32 N3 C11 H18 108.989 1.50 +S32 H17 C11 H18 107.932 1.94 +S32 C12 C27 C11 113.554 3.00 +S32 C12 C27 H19 108.948 1.50 +S32 C12 C27 H20 108.948 1.50 +S32 C11 C27 H19 108.968 1.50 +S32 C11 C27 H20 108.968 1.50 +S32 H19 C27 H20 107.601 2.35 +S32 N4 C12 C27 114.046 3.00 +S32 N4 C12 H21 108.829 1.76 +S32 N4 C12 H22 108.829 1.76 +S32 C27 C12 H21 108.861 1.50 +S32 C27 C12 H22 108.861 1.50 +S32 H21 C12 H22 107.637 1.50 +S32 N4 C13 C14 114.325 3.00 +S32 N4 C13 H23 108.350 1.50 +S32 N4 C13 H24 108.350 1.50 +S32 C14 C13 H23 108.636 1.50 +S32 C14 C13 H24 108.636 1.50 +S32 H23 C13 H24 107.729 1.50 +S32 C15 C14 C13 111.100 1.50 +S32 C15 C14 H25 109.126 1.50 +S32 C15 C14 H26 109.126 1.50 +S32 C13 C14 H25 109.564 1.50 +S32 C13 C14 H26 109.564 1.50 +S32 H25 C14 H26 107.895 1.50 +S32 N5 C15 C19 121.656 1.50 +S32 N5 C15 C14 116.715 1.50 +S32 C19 C15 C14 121.629 1.89 +S32 C18 C19 C15 119.320 1.50 +S32 C18 C19 H27 120.564 1.50 +S32 C15 C19 H27 120.117 1.50 +S32 C17 C18 C19 119.034 1.50 +S32 C17 C18 H28 120.498 1.50 +S32 C19 C18 H28 120.467 1.50 +S32 C16 C17 C18 118.416 1.50 +S32 C16 C17 H29 120.724 1.50 +S32 C18 C17 H29 120.859 1.50 +S32 C17 C16 N5 123.607 1.50 +S32 C17 C16 H30 118.470 1.50 +S32 N5 C16 H30 117.931 1.50 +S32 C16 N5 C15 117.958 1.50 +S32 C12 N4 C20 114.336 3.00 +S32 C12 N4 C13 114.336 3.00 +S32 C20 N4 C13 112.624 3.00 +S32 C21 C20 N4 114.325 3.00 +S32 C21 C20 H31 108.636 1.50 +S32 C21 C20 H32 108.636 1.50 +S32 N4 C20 H31 108.350 1.50 +S32 N4 C20 H32 108.350 1.50 +S32 H31 C20 H32 107.729 1.50 +S32 C22 C21 C20 111.100 1.50 +S32 C22 C21 H33 109.126 1.50 +S32 C22 C21 H34 109.126 1.50 +S32 C20 C21 H33 109.564 1.50 +S32 C20 C21 H34 109.564 1.50 +S32 H33 C21 H34 107.895 1.50 +S32 C26 C22 N6 121.656 1.50 +S32 C26 C22 C21 121.629 1.89 +S32 N6 C22 C21 116.715 1.50 +S32 C23 N6 C22 117.958 1.50 +S32 C25 C26 C22 119.320 1.50 +S32 C25 C26 H35 120.564 1.50 +S32 C22 C26 H35 120.117 1.50 +S32 C24 C25 C26 119.034 1.50 +S32 C24 C25 H36 120.498 1.50 +S32 C26 C25 H36 120.467 1.50 +S32 C25 C24 C23 118.416 1.50 +S32 C25 C24 H37 120.859 1.50 +S32 C23 C24 H37 120.724 1.50 +S32 C24 C23 N6 123.607 1.50 +S32 C24 C23 H38 118.470 1.50 +S32 N6 C23 H38 117.931 1.50 +S32 O3 CU1 N4 93.453 7.082 +S32 O3 CU1 N6 93.453 7.082 +S32 O3 CU1 N5 93.453 7.082 +S32 N4 CU1 N6 119.312 12.281 +S32 N4 CU1 N5 119.312 12.281 +S32 N6 CU1 N5 119.312 12.281 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +S32 sp3_sp3_88 C6 C7 C8 C9 180.000 10.0 3 +S32 sp3_sp3_79 C7 C8 C9 C10 180.000 10.0 3 +S32 sp2_sp3_32 O2 C10 C9 C8 120.000 20.0 6 +S32 sp2_sp2_45 C9 C10 N3 C11 180.000 5.0 2 +S32 sp2_sp2_48 O2 C10 N3 H16 180.000 5.0 2 +S32 sp2_sp3_20 C10 N3 C11 C27 120.000 20.0 6 +S32 sp3_sp3_61 N3 C11 C27 C12 180.000 10.0 3 +S32 sp3_sp3_40 N4 C12 C27 C11 180.000 10.0 3 +S32 sp3_sp3_34 C27 C12 N4 C20 180.000 10.0 3 +S32 sp3_sp3_70 N4 C13 C14 C15 180.000 10.0 3 +S32 sp3_sp3_55 C14 C13 N4 C12 180.000 10.0 3 +S32 sp2_sp2_17 N1 C1 N2 C4 0.000 5.0 1 +S32 sp2_sp2_20 O1 C1 N2 H1 0.000 5.0 1 +S32 sp2_sp2_49 N2 C1 N1 C2 0.000 5.0 1 +S32 sp2_sp2_52 O1 C1 N1 H2 0.000 5.0 1 +S32 sp2_sp3_26 N5 C15 C14 C13 -90.000 20.0 6 +S32 const_41 N5 C15 C19 C18 0.000 0.0 1 +S32 const_44 C14 C15 C19 H27 0.000 0.0 1 +S32 const_sp2_sp2_1 C19 C15 N5 C16 0.000 0.0 1 +S32 const_13 C17 C18 C19 C15 0.000 0.0 1 +S32 const_16 H28 C18 C19 H27 0.000 0.0 1 +S32 const_sp2_sp2_9 C16 C17 C18 C19 0.000 0.0 1 +S32 const_12 H29 C17 C18 H28 0.000 0.0 1 +S32 const_sp2_sp2_5 N5 C16 C17 C18 0.000 0.0 1 +S32 const_sp2_sp2_8 H30 C16 C17 H29 0.000 0.0 1 +S32 const_sp2_sp2_3 C17 C16 N5 C15 0.000 0.0 1 +S32 sp3_sp3_50 C21 C20 N4 C12 -60.000 10.0 3 +S32 sp3_sp3_25 N4 C20 C21 C22 180.000 10.0 3 +S32 sp2_sp3_14 C26 C22 C21 C20 -90.000 20.0 6 +S32 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 +S32 const_39 C26 C22 N6 C23 0.000 0.0 1 +S32 const_21 N6 C22 C26 C25 0.000 0.0 1 +S32 const_24 C21 C22 C26 H35 0.000 0.0 1 +S32 const_37 C24 C23 N6 C22 0.000 0.0 1 +S32 const_25 C24 C25 C26 C22 0.000 0.0 1 +S32 const_28 H36 C25 C26 H35 0.000 0.0 1 +S32 const_29 C23 C24 C25 C26 0.000 0.0 1 +S32 const_32 H37 C24 C25 H36 0.000 0.0 1 +S32 const_33 N6 C23 C24 C25 0.000 0.0 1 +S32 const_36 H38 C23 C24 H37 0.000 0.0 1 +S32 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +S32 sp3_sp3_1 C3 C2 C4 C5 60.000 10.0 3 +S32 sp3_sp3_115 C4 C2 C3 S1 180.000 10.0 3 +S32 sp3_sp3_14 N2 C4 C5 C6 -60.000 10.0 3 +S32 sp3_sp3_22 C2 C3 S1 C5 -60.000 10.0 3 +S32 sp3_sp3_20 C6 C5 S1 C3 -60.000 10.0 3 +S32 sp3_sp3_106 C4 C5 C6 C7 180.000 10.0 3 +S32 sp3_sp3_97 C5 C6 C7 C8 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +S32 chir_1 C2 N1 C3 C4 negative +S32 chir_2 C4 N2 C5 C2 positive +S32 chir_3 C5 S1 C4 C6 positive +S32 chir_4 N4 C13 C20 C12 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +S32 plan-1 C14 0.020 +S32 plan-1 C15 0.020 +S32 plan-1 C16 0.020 +S32 plan-1 C17 0.020 +S32 plan-1 C18 0.020 +S32 plan-1 C19 0.020 +S32 plan-1 H27 0.020 +S32 plan-1 H28 0.020 +S32 plan-1 H29 0.020 +S32 plan-1 H30 0.020 +S32 plan-1 N5 0.020 +S32 plan-2 C21 0.020 +S32 plan-2 C22 0.020 +S32 plan-2 C23 0.020 +S32 plan-2 C24 0.020 +S32 plan-2 C25 0.020 +S32 plan-2 C26 0.020 +S32 plan-2 H35 0.020 +S32 plan-2 H36 0.020 +S32 plan-2 H37 0.020 +S32 plan-2 H38 0.020 +S32 plan-2 N6 0.020 +S32 plan-3 C1 0.020 +S32 plan-3 N1 0.020 +S32 plan-3 N2 0.020 +S32 plan-3 O1 0.020 +S32 plan-4 C1 0.020 +S32 plan-4 C4 0.020 +S32 plan-4 H1 0.020 +S32 plan-4 N2 0.020 +S32 plan-5 C1 0.020 +S32 plan-5 C2 0.020 +S32 plan-5 H2 0.020 +S32 plan-5 N1 0.020 +S32 plan-6 C10 0.020 +S32 plan-6 C9 0.020 +S32 plan-6 N3 0.020 +S32 plan-6 O2 0.020 +S32 plan-7 C10 0.020 +S32 plan-7 C11 0.020 +S32 plan-7 H16 0.020 +S32 plan-7 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +S32 ring-1 C1 NO +S32 ring-1 N2 NO +S32 ring-1 N1 NO +S32 ring-1 C2 NO +S32 ring-1 C4 NO +S32 ring-2 C15 YES +S32 ring-2 C19 YES +S32 ring-2 C18 YES +S32 ring-2 C17 YES +S32 ring-2 C16 YES +S32 ring-2 N5 YES +S32 ring-3 C22 YES +S32 ring-3 N6 YES +S32 ring-3 C26 YES +S32 ring-3 C25 YES +S32 ring-3 C24 YES +S32 ring-3 C23 YES +S32 ring-4 C2 NO +S32 ring-4 C4 NO +S32 ring-4 C3 NO +S32 ring-4 S1 NO +S32 ring-4 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S32 acedrg 290 "dictionary generator" +S32 acedrg_database 12 "data source" +S32 rdkit 2019.09.1 "Chemoinformatics tool" +S32 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +S32 servalcat 0.4.62 'optimization tool' diff --git a/s/S3F.cif b/s/S3F.cif index 5e0c7bbf67..7e32b6f445 100644 --- a/s/S3F.cif +++ b/s/S3F.cif @@ -7,45 +7,239 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S3F S3F 'oxidized [Fe4-S3] cluster ' NON-POLYMER 8 8 . +S3F S3F s3f NON-POLYMER 1 1 '.' data_comp_S3F +_chem_comp.id S3F +_chem_comp.name "oxidized [Fe4-S3] cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 O S3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2013-01-30 +_chem_comp.pdbx_modified_date 2014-03-28 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 335.574 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code S3F +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 4IUB +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -S3F S2 S S 0 13.701 1.756 -16.336 -S3F FE2 FE FE 0.000 13.511 1.220 -18.602 -S3F S3 S S 0.000 14.025 3.165 -19.517 -S3F FE3 FE FE 0.000 14.790 3.374 -17.442 -S3F S1 S S 0.000 11.429 0.484 -19.062 -S3F FE1 FE FE 0.000 11.597 1.964 -17.083 -S3F O1 O O 0.000 11.804 3.289 -15.862 -S3F FE4 FE FE 0.000 10.216 2.367 -19.800 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +S3F S2 S2 S S 0 1 N N N N N N 13.701 1.756 -16.336 S2 S3F 1 +S3F FE2 FE2 FE FE 0 0 N N N N N N 13.511 1.220 -18.602 FE2 S3F 2 +S3F S3 S3 S S 0 1 N N N N N N 14.025 3.165 -19.517 S3 S3F 3 +S3F FE3 FE3 FE FE 0 0 N N N N N N 14.790 3.374 -17.442 FE3 S3F 4 +S3F S1 S1 S S 0 1 N N N N N N 11.429 0.484 -19.062 S1 S3F 5 +S3F FE1 FE1 FE FE 0 0 N N N N N N 11.597 1.964 -17.083 FE1 S3F 6 +S3F O1 O1 O O 0 1 N N N N N N 11.804 3.289 -15.862 O1 S3F 7 +S3F FE4 FE4 FE FE 0 0 N N N N N N 10.216 2.367 -19.800 FE4 S3F 8 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S3F FE4 S1 SING 2.782 0.020 2.782 0.020 -S3F S3 FE2 SING 2.579 0.020 2.579 0.020 -S3F S3 FE3 SING 2.549 0.020 2.549 0.020 -S3F S1 FE2 SING 2.579 0.020 2.579 0.020 -S3F S1 FE1 SING 2.579 0.020 2.579 0.020 -S3F FE2 S2 SING 2.579 0.020 2.579 0.020 -S3F FE3 S2 SING 2.549 0.020 2.549 0.020 -S3F FE1 S2 SING 2.579 0.020 2.579 0.020 -S3F FE1 O1 SING 2.037 0.010 2.037 0.010 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +S3F FE4 S1 SING N N 1 2.33 0.05 2.33 0.05 +S3F S3 FE2 SING N N 2 2.27 0.04 2.27 0.04 +S3F S3 FE3 SING N N 3 2.28 0.04 2.28 0.04 +S3F S1 FE2 SING N N 4 2.27 0.04 2.27 0.04 +S3F S1 FE1 SING N N 5 2.3 0.09 2.3 0.09 +S3F FE2 S2 SING N N 6 2.27 0.04 2.27 0.04 +S3F FE3 S2 SING N N 7 2.27 0.04 2.27 0.04 +S3F FE1 S2 SING N N 8 2.3 0.09 2.3 0.09 +S3F FE1 O1 SING N N 9 1.99 0.13 1.99 0.13 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +S3F InChI InChI 1.03 InChI=1S/4Fe.H2O.3S/h;;;;1H2;;;/q;;;+1;;;;/p-1 +S3F InChIKey InChI 1.03 ROWMPBKAWWBNCP-UHFFFAOYSA-M +S3F SMILES_CANONICAL CACTVS 3.370 O|[Fe]|1S|2[Fe]S[Fe]|2S|1[Fe] +S3F SMILES CACTVS 3.370 O|[Fe]|1S|2[Fe]S[Fe]|2S|1[Fe] +S3F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]" +S3F SMILES "OpenEye OEToolkits" 1.7.6 "[O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]" + +_pdbx_chem_comp_identifier.comp_id S3F +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.7.6 +_pdbx_chem_comp_identifier.identifier +(2-$l^{1}-oxidanyl-1$l^{3},3$l^{3},5-trithia-2$l^{3},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-3-yl)iron + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +S3F 'Create component' 2013-01-30 RCSB +S3F 'Modify synonyms' 2013-02-27 RCSB +S3F 'Initial release' 2014-04-02 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +S3F S2 S -0.641 0.749 1 +S3F FE2 Fe -0.640 -0.751 2 +S3F S3 S -2.140 -0.752 3 +S3F FE3 Fe -2.141 0.748 4 +S3F S1 S 0.860 -0.749 5 +S3F FE1 Fe 0.859 0.751 6 +S3F O1 O 1.919 1.812 7 +S3F FE4 Fe 1.922 -1.809 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +S3F S1 FE4 SINGLE BEGINWEDGE 1 +S3F S3 FE2 SINGLE NONE 2 +S3F S3 FE3 SINGLE NONE 3 +S3F S1 FE2 SINGLE NONE 4 +S3F S1 FE1 SINGLE NONE 5 +S3F FE2 S2 SINGLE NONE 6 +S3F FE3 S2 SINGLE NONE 7 +S3F FE1 S2 SINGLE NONE 8 +S3F FE1 O1 SINGLE NONE 9 + +_pdbe_chem_comp_substructure.comp_id S3F +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe][SH][Fe]12' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.HS.2S/h;;;1H;;' +_pdbe_chem_comp_substructure.substructure_inchikeys WXVHSSIEAWUYFF-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +S3F S2 S1 1 +S3F FE2 S1 1 +S3F S3 S1 1 +S3F FE3 S1 1 +S3F S1 S1 1 +S3F FE1 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id S3F +_pdbe_chem_comp_rdkit_properties.exactmw 335.651 +_pdbe_chem_comp_rdkit_properties.amw 335.580 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 2 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 73.793 +_pdbe_chem_comp_rdkit_properties.tpsa 19.900 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.816 +_pdbe_chem_comp_rdkit_properties.CrippenMR 23.459 +_pdbe_chem_comp_rdkit_properties.chi0v 9.913 +_pdbe_chem_comp_rdkit_properties.chi1v 14.878 +_pdbe_chem_comp_rdkit_properties.chi2v 58.437 +_pdbe_chem_comp_rdkit_properties.chi3v 58.437 +_pdbe_chem_comp_rdkit_properties.chi4v 78.866 +_pdbe_chem_comp_rdkit_properties.chi0n 3.047 +_pdbe_chem_comp_rdkit_properties.chi1n 1.299 +_pdbe_chem_comp_rdkit_properties.chi2n 0.437 +_pdbe_chem_comp_rdkit_properties.chi3n 0.437 +_pdbe_chem_comp_rdkit_properties.chi4n 0.200 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.088 +_pdbe_chem_comp_rdkit_properties.kappa1 7.722 +_pdbe_chem_comp_rdkit_properties.kappa2 2.853 +_pdbe_chem_comp_rdkit_properties.kappa3 1.025 +_pdbe_chem_comp_rdkit_properties.Phi 2.754 + +_pdbe_chem_comp_external_mappings.comp_id S3F +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id S3F + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +S3F S2 -1.084 0.624 1.092 ETKDGv3 1 +S3F FE2 -0.264 -0.319 -1.189 ETKDGv3 2 +S3F S3 -0.724 -2.401 -0.441 ETKDGv3 3 +S3F FE3 -1.366 -0.777 1.218 ETKDGv3 4 +S3F S1 1.390 0.389 -1.357 ETKDGv3 5 +S3F FE1 0.350 1.792 0.350 ETKDGv3 6 +S3F O1 -0.354 1.331 -0.198 ETKDGv3 7 +S3F FE4 2.053 -0.638 0.525 ETKDGv3 8 loop_ _chem_comp_angle.comp_id @@ -54,30 +248,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S3F FE2 S2 FE3 98.857 3.00 -S3F FE2 S2 FE1 98.857 3.00 -S3F FE3 S2 FE1 3.000 3.00 -S3F S3 FE2 S1 101.535 3.00 -S3F S3 FE2 S2 101.535 3.00 -S3F S1 FE2 S2 101.535 3.00 -S3F FE2 S3 FE3 78.157 3.00 -S3F S3 FE3 S2 180.000 3.00 -S3F FE4 S1 FE2 3.000 3.00 -S3F FE4 S1 FE1 3.000 3.00 -S3F FE2 S1 FE1 98.857 3.00 -S3F S1 FE1 S2 101.535 3.00 -S3F S1 FE1 O1 101.535 3.00 -S3F S2 FE1 O1 101.535 3.00 +S3F S2 FE1 S1 90.0 5.0 +S3F S2 FE1 O1 90.0 5.0 +S3F S1 FE1 O1 180.0 5.0 +S3F S2 FE2 S3 109.495 7.609 +S3F S2 FE2 S1 109.495 7.609 +S3F S3 FE2 S1 109.495 7.609 +S3F S2 FE3 S3 109.495 7.609 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -S3F other_tor_1 S1 FE2 S3 FE3 180.000 10.00 1 -S3F other_tor_2 S2 FE3 S3 FE2 180.000 10.00 1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +S3F servalcat 0.4.62 'optimization tool' diff --git a/s/S5Q.cif b/s/S5Q.cif index f5da99c63e..4e0bcf42de 100644 --- a/s/S5Q.cif +++ b/s/S5Q.cif @@ -10,6 +10,30 @@ _chem_comp.desc_level S5Q S5Q s5q NON-POLYMER 1 1 '.' data_comp_S5Q +_chem_comp.id S5Q +_chem_comp.name "FeFe cofactor" +_chem_comp.type non-polymer +_chem_comp.formula "C Fe8 S9" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -4 +_chem_comp.pdbx_initial_date 2022-12-13 +_chem_comp.pdbx_modified_date 2023-06-09 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 747.356 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code S5Q +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 8BOQ +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -17,27 +41,37 @@ _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -S5Q S4B S1 S S -1 -2.713 1.138 1.230 -S5Q FE8 FE1 FE FE 0 -3.969 0.050 -0.218 -S5Q FE5 FE2 FE FE 0 -1.178 -0.322 1.519 -S5Q S3A S2 S S 0 0.187 -1.068 3.064 -S5Q FE7 FE3 FE FE 0 -1.186 1.391 -0.343 -S5Q S5A S3 S S 0 0.036 3.229 -0.403 -S5Q S3B S4 S S -1 -2.475 0.451 -1.763 -S5Q FE6 FE4 FE FE 0 -1.203 -1.095 -0.962 -S5Q S2B S5 S S 0 0.090 -2.599 -1.915 -S5Q S1B S6 S S -1 -2.711 -1.566 0.548 -S5Q CX C1 C C 2 0.154 -0.034 0.096 -S5Q FE4 FE5 FE FE 0 1.540 -0.542 1.407 -S5Q S1A S7 S S -1 3.021 -1.699 0.298 -S5Q S4A S8 S S -1 2.809 1.301 1.383 -S5Q FE1 FE6 FE FE 0 2.746 0.164 -0.213 -S5Q FE3 FE7 FE FE 0 1.398 1.466 -0.316 -S5Q S2A S9 S S -1 2.465 0.651 -2.063 -S5Q FE2 FE8 FE FE 0 1.412 -1.013 -1.113 +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +S5Q S4B S1 S S -1 1 N N N N N N -13.321 1.578 52.755 S4B S5Q 1 +S5Q FE8 FE1 FE FE 0 0 N N N N N N -14.067 1.849 50.550 FE8 S5Q 2 +S5Q FE5 FE2 FE FE 0 0 N N N N N N -15.380 2.305 53.074 FE5 S5Q 3 +S5Q S3A S2 S S 0 1 N N N N N N -15.865 3.419 54.975 S3A S5Q 4 +S5Q FE7 FE3 FE FE 0 0 N N N N N N -14.654 -0.166 52.475 FE7 S5Q 5 +S5Q S5A S3 S S 0 1 N N N N N N -14.340 -2.054 53.699 S5A S5Q 6 +S5Q S3B S4 S S -1 1 N N N N N N -15.150 -0.226 50.266 S3B S5Q 7 +S5Q FE6 FE4 FE FE 0 0 N N N N N N -16.749 0.889 51.306 FE6 S5Q 8 +S5Q S2B S5 S S 0 1 N N N N N N -18.816 0.244 51.099 S2B S5Q 9 +S5Q S1B S6 S S -1 1 N N N N N N -16.044 2.984 51.044 S1B S5Q 10 +S5Q CX C1 C C 2 1 N N N N N N -16.375 0.584 53.272 CX S5Q 11 +S5Q FE4 FE5 FE FE 0 0 N N N N N N -16.929 1.473 54.953 FE4 S5Q 12 +S5Q S1A S7 S S -1 1 N N N N N N -19.227 1.363 54.868 S1A S5Q 13 +S5Q S4A S8 S S -1 1 N N N N N N -16.198 -0.031 56.558 S4A S5Q 14 +S5Q FE1 FE6 FE FE 0 0 N N N N N N -18.316 -0.533 55.879 FE1 S5Q 15 +S5Q FE3 FE7 FE FE 0 0 N N N N N N -16.147 -0.988 54.496 FE3 S5Q 16 +S5Q S2A S9 S S -1 1 N N N N N N -18.187 -1.977 54.173 S2A S5Q 17 +S5Q FE2 FE8 FE FE 0 0 N N N N N N -18.295 0.093 53.250 FE2 S5Q 18 loop_ _chem_comp_bond.comp_id @@ -51,36 +85,238 @@ _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -S5Q S4B FE8 SING N N 1 2.359 0.124 2.359 0.124 -S5Q S4B FE5 SING N N 2 2.409 0.05 2.409 0.05 -S5Q S4B FE7 SING N N 3 2.409 0.05 2.409 0.05 -S5Q FE8 S3B SING N N 4 2.359 0.124 2.359 0.124 -S5Q FE8 S1B SING N N 5 2.359 0.124 2.359 0.124 -S5Q FE5 S3A SING N N 6 2.409 0.05 2.409 0.05 -S5Q FE5 S1B SING N N 7 2.409 0.05 2.409 0.05 -S5Q FE5 CX SING N N 8 2.034 0.05 2.034 0.05 -S5Q S3A FE4 SING N N 9 2.409 0.05 2.409 0.05 -S5Q FE7 S5A SING N N 10 2.409 0.05 2.409 0.05 -S5Q FE7 S3B SING N N 11 2.409 0.05 2.409 0.05 -S5Q FE7 CX SING N N 12 2.034 0.05 2.034 0.05 -S5Q S5A FE3 SING N N 13 2.409 0.05 2.409 0.05 -S5Q S3B FE6 SING N N 14 2.409 0.05 2.409 0.05 -S5Q FE6 S2B SING N N 15 2.409 0.05 2.409 0.05 -S5Q FE6 S1B SING N N 16 2.409 0.05 2.409 0.05 -S5Q FE6 CX SING N N 17 2.034 0.05 2.034 0.05 -S5Q S2B FE2 SING N N 18 2.409 0.05 2.409 0.05 -S5Q CX FE4 SING N N 19 2.034 0.05 2.034 0.05 -S5Q CX FE3 SING N N 20 2.034 0.05 2.034 0.05 -S5Q CX FE2 SING N N 21 2.034 0.05 2.034 0.05 -S5Q FE4 S1A SING N N 22 2.409 0.05 2.409 0.05 -S5Q FE4 S4A SING N N 23 2.409 0.05 2.409 0.05 -S5Q S1A FE1 SING N N 24 2.322 0.044 2.322 0.044 -S5Q S1A FE2 SING N N 25 2.409 0.05 2.409 0.05 -S5Q S4A FE1 SING N N 26 2.322 0.044 2.322 0.044 -S5Q S4A FE3 SING N N 27 2.409 0.05 2.409 0.05 -S5Q FE1 S2A SING N N 28 2.322 0.044 2.322 0.044 -S5Q FE3 S2A SING N N 29 2.409 0.05 2.409 0.05 -S5Q S2A FE2 SING N N 30 2.409 0.05 2.409 0.05 +S5Q S4B FE8 SING N N 1 2.36 0.12 2.36 0.12 +S5Q S4B FE5 SING N N 2 2.33 0.04 2.33 0.04 +S5Q S4B FE7 SING N N 3 2.33 0.04 2.33 0.04 +S5Q FE8 S3B SING N N 4 2.36 0.12 2.36 0.12 +S5Q FE8 S1B SING N N 5 2.36 0.12 2.36 0.12 +S5Q FE5 S3A SING N N 6 2.33 0.04 2.33 0.04 +S5Q FE5 S1B SING N N 7 2.33 0.04 2.33 0.04 +S5Q FE5 CX SING N N 8 2.0 0.13 2.0 0.13 +S5Q S3A FE4 SING N N 9 2.25 0.01 2.25 0.01 +S5Q FE7 S5A SING N N 10 2.33 0.04 2.33 0.04 +S5Q FE7 S3B SING N N 11 2.33 0.04 2.33 0.04 +S5Q FE7 CX SING N N 12 2.0 0.13 2.0 0.13 +S5Q S5A FE3 SING N N 13 2.33 0.04 2.33 0.04 +S5Q S3B FE6 SING N N 14 2.25 0.01 2.25 0.01 +S5Q FE6 S2B SING N N 15 2.25 0.01 2.25 0.01 +S5Q FE6 S1B SING N N 16 2.25 0.01 2.25 0.01 +S5Q FE6 CX SING N N 17 2.04 0.06 2.04 0.06 +S5Q S2B FE2 SING N N 18 2.33 0.04 2.33 0.04 +S5Q CX FE4 SING N N 19 2.04 0.06 2.04 0.06 +S5Q CX FE3 SING N N 20 2.0 0.13 2.0 0.13 +S5Q CX FE2 SING N N 21 2.0 0.13 2.0 0.13 +S5Q FE4 S1A SING N N 22 2.25 0.01 2.25 0.01 +S5Q FE4 S4A SING N N 23 2.25 0.01 2.25 0.01 +S5Q S1A FE1 SING N N 24 2.27 0.04 2.27 0.04 +S5Q S1A FE2 SING N N 25 2.33 0.04 2.33 0.04 +S5Q S4A FE1 SING N N 26 2.28 0.04 2.28 0.04 +S5Q S4A FE3 SING N N 27 2.33 0.04 2.33 0.04 +S5Q FE1 S2A SING N N 28 2.28 0.04 2.28 0.04 +S5Q FE3 S2A SING N N 29 2.33 0.04 2.33 0.04 +S5Q S2A FE2 SING N N 30 2.33 0.04 2.33 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +S5Q InChI InChI 1.06 InChI=1S/C.8Fe.9S/q+2;;;;;;;;;;;;6*-1 +S5Q InChIKey InChI 1.06 ARHQIUGQOSHZFD-UHFFFAOYSA-N +S5Q SMILES_CANONICAL CACTVS 3.385 S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57 +S5Q SMILES CACTVS 3.385 S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57 +S5Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]32[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-]8[Fe]9[S-]12" +S5Q SMILES "OpenEye OEToolkits" 3.1.0.0 "[C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]32[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-]8[Fe]9[S-]12" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +S5Q 'Create component' 2022-12-13 PDBE +S5Q 'Initial release' 2023-06-14 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +S5Q S4B S 0.000 0.000 1 +S5Q FE8 Fe 1.500 0.000 2 +S5Q FE5 Fe 0.000 1.500 3 +S5Q S3A S -0.000 3.000 4 +S5Q FE7 Fe 0.394 0.638 5 +S5Q S5A S -3.000 0.000 6 +S5Q S3B S 1.894 0.638 7 +S5Q FE6 Fe 1.894 2.138 8 +S5Q S2B S 0.291 2.363 9 +S5Q S1B S 1.500 1.500 10 +S5Q CX C 0.394 2.138 11 +S5Q FE4 Fe -1.500 3.000 12 +S5Q S1A S -0.439 4.061 13 +S5Q S4A S -3.000 3.000 14 +S5Q FE1 Fe -4.500 3.000 15 +S5Q FE3 Fe -3.000 1.500 16 +S5Q S2A S -4.500 1.500 17 +S5Q FE2 Fe -1.500 3.000 18 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +S5Q S4B FE8 SINGLE NONE 1 +S5Q S4B FE5 SINGLE NONE 2 +S5Q S4B FE7 SINGLE NONE 3 +S5Q FE8 S3B SINGLE NONE 4 +S5Q FE8 S1B SINGLE NONE 5 +S5Q FE5 S3A SINGLE BEGINWEDGE 6 +S5Q FE5 S1B SINGLE NONE 7 +S5Q FE5 CX SINGLE NONE 8 +S5Q FE4 S3A SINGLE BEGINWEDGE 9 +S5Q FE7 S5A SINGLE BEGINDASH 10 +S5Q FE7 S3B SINGLE NONE 11 +S5Q FE7 CX SINGLE NONE 12 +S5Q FE3 S5A SINGLE BEGINWEDGE 13 +S5Q S3B FE6 SINGLE NONE 14 +S5Q FE6 S2B SINGLE BEGINWEDGE 15 +S5Q FE6 S1B SINGLE NONE 16 +S5Q FE6 CX SINGLE NONE 17 +S5Q FE2 S2B SINGLE BEGINDASH 18 +S5Q CX FE4 SINGLE NONE 19 +S5Q CX FE3 SINGLE NONE 20 +S5Q CX FE2 SINGLE NONE 21 +S5Q FE4 S1A SINGLE NONE 22 +S5Q FE4 S4A SINGLE NONE 23 +S5Q S1A FE1 SINGLE NONE 24 +S5Q S1A FE2 SINGLE NONE 25 +S5Q S4A FE1 SINGLE NONE 26 +S5Q S4A FE3 SINGLE NONE 27 +S5Q FE1 S2A SINGLE NONE 28 +S5Q FE3 S2A SINGLE NONE 29 +S5Q S2A FE2 SINGLE NONE 30 + +_pdbe_chem_comp_substructure.comp_id S5Q +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles +'S1[Fe@]23[S-]4[Fe]5[S-]2[Fe@]26S[Fe@]78[S-]9[Fe]%10[S-]%11[Fe@]19[C+2]3721[Fe@]%11(S[Fe@]41[S-]56)[S-]%108' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.8Fe.9S/q+2;;;;;;;;;;;;6*-1' +_pdbe_chem_comp_substructure.substructure_inchikeys ARHQIUGQOSHZFD-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +S5Q S4B S1 1 +S5Q FE8 S1 1 +S5Q FE5 S1 1 +S5Q S3A S1 1 +S5Q FE7 S1 1 +S5Q S5A S1 1 +S5Q S3B S1 1 +S5Q FE6 S1 1 +S5Q S2B S1 1 +S5Q S1B S1 1 +S5Q CX S1 1 +S5Q FE4 S1 1 +S5Q S1A S1 1 +S5Q S4A S1 1 +S5Q FE1 S1 1 +S5Q FE3 S1 1 +S5Q S2A S1 1 +S5Q FE2 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id S5Q +_pdbe_chem_comp_rdkit_properties.exactmw 747.230 +_pdbe_chem_comp_rdkit_properties.amw 747.374 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 9 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 18 +_pdbe_chem_comp_rdkit_properties.NumAtoms 18 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 15 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 15 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 15 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 15 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 133.266 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.991 +_pdbe_chem_comp_rdkit_properties.CrippenMR 70.206 +_pdbe_chem_comp_rdkit_properties.chi0v 23.185 +_pdbe_chem_comp_rdkit_properties.chi1v 47.222 +_pdbe_chem_comp_rdkit_properties.chi2v 423.905 +_pdbe_chem_comp_rdkit_properties.chi3v 423.905 +_pdbe_chem_comp_rdkit_properties.chi4v 1137.542 +_pdbe_chem_comp_rdkit_properties.chi0n 7.003 +_pdbe_chem_comp_rdkit_properties.chi1n 4.525 +_pdbe_chem_comp_rdkit_properties.chi2n 4.812 +_pdbe_chem_comp_rdkit_properties.chi3n 4.812 +_pdbe_chem_comp_rdkit_properties.chi4n 4.537 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.306 +_pdbe_chem_comp_rdkit_properties.kappa1 10.742 +_pdbe_chem_comp_rdkit_properties.kappa2 1.814 +_pdbe_chem_comp_rdkit_properties.kappa3 0.260 +_pdbe_chem_comp_rdkit_properties.Phi 1.083 + +_pdbe_chem_comp_external_mappings.comp_id S5Q +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id S5Q + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +S5Q S4B -1.991 -1.436 1.117 ETKDGv3 1 +S5Q FE8 -3.416 -1.058 -0.342 ETKDGv3 2 +S5Q FE5 -0.562 -1.631 1.154 ETKDGv3 3 +S5Q S3A 1.104 -2.844 0.060 ETKDGv3 4 +S5Q FE7 -1.646 1.079 0.705 ETKDGv3 5 +S5Q S5A -0.372 1.571 2.596 ETKDGv3 6 +S5Q S3B -2.650 0.915 -0.178 ETKDGv3 7 +S5Q FE6 -1.158 -0.715 -1.589 ETKDGv3 8 +S5Q S2B -0.735 1.301 -2.685 ETKDGv3 9 +S5Q S1B -1.822 -1.182 -1.632 ETKDGv3 10 +S5Q CX -0.001 0.010 -0.009 ETKDGv3 11 +S5Q FE4 1.538 -0.873 -1.111 ETKDGv3 12 +S5Q S1A 2.447 -0.015 -1.183 ETKDGv3 13 +S5Q S4A 2.182 -0.294 1.556 ETKDGv3 14 +S5Q FE1 3.446 0.863 0.431 ETKDGv3 15 +S5Q FE3 1.316 0.321 1.581 ETKDGv3 16 +S5Q S2A 1.812 2.110 0.325 ETKDGv3 17 +S5Q FE2 0.507 1.876 -0.796 ETKDGv3 18 loop_ _chem_comp_angle.comp_id @@ -89,75 +325,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S5Q S2A FE1 S1A 109.494 7.651 -S5Q S2A FE1 S4A 109.494 7.651 -S5Q S1A FE1 S4A 109.494 7.651 -S5Q S2B FE2 S2A 109.471 5.0 -S5Q S2B FE2 CX 109.471 5.0 -S5Q S2B FE2 S1A 109.471 5.0 -S5Q S2A FE2 CX 109.471 5.0 -S5Q S2A FE2 S1A 109.471 5.0 -S5Q CX FE2 S1A 109.471 5.0 -S5Q S2A FE3 S5A 109.471 5.0 -S5Q S2A FE3 CX 109.471 5.0 -S5Q S2A FE3 S4A 109.471 5.0 -S5Q S5A FE3 CX 109.471 5.0 -S5Q S5A FE3 S4A 109.471 5.0 -S5Q CX FE3 S4A 109.471 5.0 +S5Q S2A FE1 S1A 109.495 7.609 +S5Q S2A FE1 S4A 109.495 7.609 +S5Q S1A FE1 S4A 109.495 7.609 +S5Q S2B FE2 S2A 120.001 5.0 +S5Q S2B FE2 CX 90.0 5.0 +S5Q S2B FE2 S1A 120.001 5.0 +S5Q S2A FE2 CX 90.0 5.0 +S5Q S2A FE2 S1A 119.999 5.0 +S5Q CX FE2 S1A 90.0 5.0 +S5Q S2A FE3 S5A 120.001 5.0 +S5Q S2A FE3 CX 90.0 5.0 +S5Q S2A FE3 S4A 119.999 5.0 +S5Q S5A FE3 CX 90.0 5.0 +S5Q S5A FE3 S4A 120.001 5.0 +S5Q CX FE3 S4A 90.0 5.0 +S5Q S3A FE4 CX 109.471 5.0 S5Q S3A FE4 S1A 109.471 5.0 S5Q S3A FE4 S4A 109.471 5.0 -S5Q S3A FE4 CX 109.471 5.0 +S5Q CX FE4 S1A 109.471 5.0 +S5Q CX FE4 S4A 109.471 5.0 S5Q S1A FE4 S4A 109.471 5.0 -S5Q S1A FE4 CX 109.471 5.0 -S5Q S4A FE4 CX 109.471 5.0 -S5Q S1B FE5 S3A 109.471 5.0 -S5Q S1B FE5 CX 109.471 5.0 -S5Q S1B FE5 S4B 109.471 5.0 -S5Q S3A FE5 CX 109.471 5.0 -S5Q S3A FE5 S4B 109.471 5.0 -S5Q CX FE5 S4B 109.471 5.0 +S5Q S1B FE5 S3A 120.001 5.0 +S5Q S1B FE5 CX 90.0 5.0 +S5Q S1B FE5 S4B 119.999 5.0 +S5Q S3A FE5 CX 90.0 5.0 +S5Q S3A FE5 S4B 120.001 5.0 +S5Q CX FE5 S4B 90.0 5.0 S5Q S3B FE6 S2B 109.471 5.0 S5Q S3B FE6 S1B 109.471 5.0 S5Q S3B FE6 CX 109.471 5.0 S5Q S2B FE6 S1B 109.471 5.0 S5Q S2B FE6 CX 109.471 5.0 S5Q S1B FE6 CX 109.471 5.0 -S5Q S4B FE7 S5A 109.471 5.0 -S5Q S4B FE7 CX 109.471 5.0 -S5Q S4B FE7 S3B 109.471 5.0 -S5Q S5A FE7 CX 109.471 5.0 -S5Q S5A FE7 S3B 109.471 5.0 -S5Q CX FE7 S3B 109.471 5.0 +S5Q S3B FE7 S5A 120.001 5.0 +S5Q S3B FE7 CX 90.0 5.0 +S5Q S3B FE7 S4B 119.999 5.0 +S5Q S5A FE7 CX 90.0 5.0 +S5Q S5A FE7 S4B 120.001 5.0 +S5Q CX FE7 S4B 90.0 5.0 S5Q S3B FE8 S1B 90.0 5.0 S5Q S3B FE8 S4B 90.0 5.0 S5Q S1B FE8 S4B 90.0 5.0 -S5Q FE8 S1B FE5 80.264 5.0 -S5Q FE8 S4B FE5 80.264 5.0 -S5Q FE8 S1B FE6 80.264 5.0 -S5Q FE8 S3B FE6 80.264 5.0 -S5Q FE8 S4B FE7 80.264 5.0 -S5Q FE8 S3B FE7 80.264 5.0 -S5Q FE5 S1B FE6 70.529 5.0 -S5Q FE5 CX FE6 70.529 5.0 -S5Q FE5 S4B FE7 70.529 5.0 -S5Q FE5 CX FE7 70.529 5.0 -S5Q FE7 S3B FE6 70.529 5.0 -S5Q FE7 CX FE6 70.529 5.0 -S5Q FE5 S3A FE4 70.529 5.0 -S5Q FE5 CX FE4 70.529 5.0 -S5Q FE6 CX FE2 70.529 5.0 -S5Q FE6 S2B FE2 70.529 5.0 -S5Q FE4 CX FE3 70.529 5.0 -S5Q FE4 S4A FE3 70.529 5.0 -S5Q FE4 CX FE2 70.529 5.0 -S5Q FE4 S1A FE2 70.529 5.0 -S5Q FE4 S1A FE1 70.518 5.0 -S5Q FE4 S4A FE1 70.518 5.0 -S5Q FE1 S1A FE2 70.518 5.0 -S5Q FE1 S2A FE2 70.518 5.0 -S5Q FE1 S4A FE3 70.518 5.0 -S5Q FE1 S2A FE3 70.518 5.0 -S5Q FE7 CX FE3 70.529 5.0 -S5Q FE7 S5A FE3 70.529 5.0 -S5Q FE3 CX FE2 70.529 5.0 -S5Q FE3 S2A FE2 70.529 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +S5Q servalcat 0.4.62 'optimization tool' diff --git a/s/S5T.cif b/s/S5T.cif new file mode 100644 index 0000000000..85a18b922b --- /dev/null +++ b/s/S5T.cif @@ -0,0 +1,417 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +S5T S5T "Monolacunary Keggin (STA)" NON-POLYMER 40 40 . + +data_comp_S5T + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S5T W1 W1 W W 11.00 -11.878 -7.685 -27.979 +S5T W1E W1E W W 11.00 -9.481 -4.269 -31.998 +S5T W2 W2 W W 11.00 -12.983 -4.748 -28.426 +S5T W2E W2E W W 11.00 -8.119 -4.632 -29.876 +S5T W3 W3 W W 11.00 -13.419 -6.996 -30.648 +S5T W3E W3E W W 11.00 -8.479 -6.636 -31.546 +S5T W4 W4 W W 11.00 -11.953 -3.234 -30.285 +S5T W5 W5 W W 11.00 -12.353 -5.523 -32.436 +S5T W5E W5E W W 11.00 -9.816 -8.549 -29.396 +S5T W6 W6 W W 11.00 -11.383 -7.852 -32.049 +S5T W7 W7 W W 11.00 -10.647 -3.569 -28.127 +S5T O3 O3 O O -2 -13.447 -3.370 -29.393 +S5T O2 O2 O O -2 -12.723 -4.023 -31.634 +S5T O1 O1 O O -2 -13.900 -5.740 -29.534 +S5T O10 O10 O O -2 -14.443 -4.542 -27.502 +S5T O11 O11 O O -2 -15.036 -7.630 -30.546 +S5T O12 O12 O O -2 -13.018 -8.577 -27.013 +S5T O13 O13 O O -2 -13.061 -4.843 -33.873 +S5T O14 O14 O O -2 -12.560 -1.754 -30.971 +S5T O15 O15 O O -2 -13.950 -6.105 -32.048 +S5T O16 O16 O O -2 -11.190 -2.225 -29.090 +S5T O17 O17 O O -2 -12.993 -8.378 -31.624 +S5T O18 O18 O O -2 -11.006 -7.567 -26.477 +S5T O1E O1E O O -2 -7.164 -5.779 -30.784 +S5T O20 O20 O O -2 -11.047 -9.181 -28.329 +S5T O21 O21 O OC -1 -11.474 -4.588 -29.285 +S5T O22 O22 O OC -1 -11.811 -6.472 -31.074 +S5T O23 O23 O O -2 -11.989 -6.931 -33.399 +S5T O2E O2E O O -2 -8.684 -8.538 -28.074 +S5T O3E O3E O O -2 -7.812 -5.698 -28.538 +S5T O4 O4 O OC -1 -10.506 -7.023 -28.858 +S5T O5 O5 O O -2 -11.281 -9.207 -33.136 +S5T O6 O6 O O -2 -10.122 -2.368 -26.983 +S5T O7 O7 O O -2 -12.183 -3.679 -27.303 +S5T O7E O7E O O -2 -9.038 -3.591 -28.812 +S5T O8 O8 O O -2 -12.666 -6.199 -27.502 +S5T O8E O8E O O -2 -8.131 -3.509 -31.206 +S5T O9 O9 O O -2 -13.048 -7.950 -29.242 +S5T O9E O9E O O -2 -8.486 -5.444 -32.820 +S5T O10E O10E O O -2 -6.664 -3.820 -29.377 +S5T O11E O11E O O -2 -7.298 -7.538 -32.451 +S5T O12E O12E O O -2 -9.173 -3.170 -33.311 +S5T O13E O13E O O -2 -9.223 -10.169 -29.621 +S5T O15E O15E O O -2 -8.507 -7.944 -30.385 +S5T O16E O16E O O -2 -10.127 -4.726 -26.939 +S5T O17E O17E O O -2 -9.718 -7.490 -32.434 +S5T O18E O18E O O -2 -10.560 -3.074 -31.324 +S5T O19E O19E O OC -1 -9.431 -5.445 -30.701 +S5T O20E O20E O O -2 -10.847 -4.808 -32.936 +S5T O23E O23E O O -2 -10.759 -8.909 -30.817 +S5T SI1 SI1 SI SI 0 -10.797 -5.884 -29.965 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +S5T O3 O +S5T O2 O +S5T O1 O +S5T O10 O +S5T O11 O +S5T O12 O +S5T O13 O +S5T O14 O +S5T O15 O +S5T O16 O +S5T O17 O +S5T O18 O +S5T O1E O +S5T O20 O +S5T O21 O(SiO3) +S5T O22 O(SiO3) +S5T O23 O +S5T O2E O +S5T O3E O +S5T O4 O(SiO3) +S5T O5 O +S5T O6 O +S5T O7 O +S5T O7E O +S5T O8 O +S5T O8E O +S5T O9 O +S5T O9E O +S5T O10E O +S5T O11E O +S5T O12E O +S5T O13E O +S5T O15E O +S5T O16E O +S5T O17E O +S5T O18E O +S5T O19E O(SiO3) +S5T O20E O +S5T O23E O +S5T SI1 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S5T O3 W2 SING n 1.74 0.03 1.74 0.03 +S5T O3 W4 SING n 1.74 0.03 1.74 0.03 +S5T O2 W4 SING n 1.74 0.03 1.74 0.03 +S5T O2 W5 SING n 1.74 0.03 1.74 0.03 +S5T O1 W2 SING n 1.74 0.03 1.74 0.03 +S5T O1 W3 SING n 1.74 0.03 1.74 0.03 +S5T O10 W2 DOUB n 1.74 0.03 1.74 0.03 +S5T O11 W3 DOUB n 1.74 0.03 1.74 0.03 +S5T O12 W1 DOUB n 1.74 0.03 1.74 0.03 +S5T O13 W5 DOUB n 1.74 0.03 1.74 0.03 +S5T O14 W4 DOUB n 1.74 0.03 1.74 0.03 +S5T O15 W3 SING n 1.74 0.03 1.74 0.03 +S5T O15 W5 SING n 1.74 0.03 1.74 0.03 +S5T O16 W4 SING n 1.74 0.03 1.74 0.03 +S5T O16 W7 SING n 1.74 0.03 1.74 0.03 +S5T O17 W3 SING n 1.74 0.03 1.74 0.03 +S5T O17 W6 SING n 1.74 0.03 1.74 0.03 +S5T O18 W1 DOUB n 1.74 0.03 1.74 0.03 +S5T O1E W2E SING n 1.74 0.03 1.74 0.03 +S5T O1E W3E SING n 1.74 0.03 1.74 0.03 +S5T O20 W1 SING n 1.74 0.03 1.74 0.03 +S5T O20 W5E SING n 1.74 0.03 1.74 0.03 +S5T O21 W2 SING n 1.74 0.03 1.74 0.03 +S5T O21 W4 SING n 1.74 0.03 1.74 0.03 +S5T O21 W7 SING n 1.74 0.03 1.74 0.03 +S5T O22 W3 SING n 1.74 0.03 1.74 0.03 +S5T O22 W5 SING n 1.74 0.03 1.74 0.03 +S5T O22 W6 SING n 1.74 0.03 1.74 0.03 +S5T O23 W5 SING n 1.74 0.03 1.74 0.03 +S5T O23 W6 SING n 1.74 0.03 1.74 0.03 +S5T O2E W5E DOUB n 1.74 0.03 1.74 0.03 +S5T O3E W2E DOUB n 1.74 0.03 1.74 0.03 +S5T O4 W1 SING n 1.74 0.03 1.74 0.03 +S5T O4 W5E SING n 1.74 0.03 1.74 0.03 +S5T O5 W6 DOUB n 1.74 0.03 1.74 0.03 +S5T O6 W7 DOUB n 1.74 0.03 1.74 0.03 +S5T O7 W2 SING n 1.74 0.03 1.74 0.03 +S5T O7 W7 SING n 1.74 0.03 1.74 0.03 +S5T O7E W2E SING n 1.74 0.03 1.74 0.03 +S5T O7E W7 SING n 1.74 0.03 1.74 0.03 +S5T O8 W1 SING n 1.74 0.03 1.74 0.03 +S5T O8 W2 SING n 1.74 0.03 1.74 0.03 +S5T O8E W1E SING n 1.74 0.03 1.74 0.03 +S5T O8E W2E SING n 1.74 0.03 1.74 0.03 +S5T O9 W1 SING n 1.74 0.03 1.74 0.03 +S5T O9 W3 SING n 1.74 0.03 1.74 0.03 +S5T O9E W1E SING n 1.74 0.03 1.74 0.03 +S5T O9E W3E SING n 1.74 0.03 1.74 0.03 +S5T W1E O12E DOUB n 1.74 0.03 1.74 0.03 +S5T W1E O18E SING n 1.74 0.03 1.74 0.03 +S5T W1E O19E SING n 1.74 0.03 1.74 0.03 +S5T W1E O20E SING n 1.74 0.03 1.74 0.03 +S5T W2E O10E DOUB n 1.74 0.03 1.74 0.03 +S5T W2E O19E SING n 1.74 0.03 1.74 0.03 +S5T W3E O11E DOUB n 1.74 0.03 1.74 0.03 +S5T W3E O15E SING n 1.74 0.03 1.74 0.03 +S5T W3E O17E SING n 1.74 0.03 1.74 0.03 +S5T W3E O19E SING n 1.74 0.03 1.74 0.03 +S5T W4 O18E SING n 1.74 0.03 1.74 0.03 +S5T W5 O20E SING n 1.74 0.03 1.74 0.03 +S5T W5E O13E DOUB n 1.74 0.03 1.74 0.03 +S5T W5E O15E SING n 1.74 0.03 1.74 0.03 +S5T W5E O23E SING n 1.74 0.03 1.74 0.03 +S5T W6 O17E SING n 1.74 0.03 1.74 0.03 +S5T W6 O23E SING n 1.74 0.03 1.74 0.03 +S5T W7 O16E DOUB n 1.74 0.03 1.74 0.03 +S5T O21 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +S5T O22 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +S5T O4 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +S5T O19E SI1 SINGLE n 1.609 0.0200 1.609 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +S5T W2 O21 SI1 109.47 5.0 +S5T W4 O21 SI1 109.47 5.0 +S5T W5 O22 SI1 109.47 5.0 +S5T W3 O22 SI1 109.47 5.0 +S5T W1 O4 SI1 109.47 5.0 +S5T W7 O21 SI1 109.47 5.0 +S5T W6 O22 SI1 109.47 5.0 +S5T W2E O19E SI1 109.47 5.0 +S5T W3E O19E SI1 109.47 5.0 +S5T W5E O4 SI1 109.47 5.0 +S5T W1E O19E SI1 109.47 5.0 +S5T O21 SI1 O22 109.410 3.00 +S5T O21 SI1 O4 109.410 3.00 +S5T O21 SI1 O19E 109.410 3.00 +S5T O22 SI1 O4 109.410 3.00 +S5T O22 SI1 O19E 109.410 3.00 +S5T O4 SI1 O19E 109.410 3.00 +S5T O12 W1 O18 89.679 6.998 +S5T O12 W1 O20 89.679 6.998 +S5T O12 W1 O4 168.941 8.321 +S5T O12 W1 O8 89.679 6.998 +S5T O12 W1 O9 89.679 6.998 +S5T O18 W1 O20 89.679 6.998 +S5T O18 W1 O4 89.679 6.998 +S5T O18 W1 O8 89.679 6.998 +S5T O18 W1 O9 168.941 8.321 +S5T O20 W1 O4 89.679 6.998 +S5T O20 W1 O8 168.317 7.426 +S5T O20 W1 O9 89.679 6.998 +S5T O4 W1 O8 89.679 6.998 +S5T O4 W1 O9 89.679 6.998 +S5T O8 W1 O9 89.679 6.998 +S5T O20E W1E O9E 89.679 6.998 +S5T O20E W1E O19E 89.679 6.998 +S5T O20E W1E O12E 89.679 6.998 +S5T O20E W1E O18E 89.679 6.998 +S5T O20E W1E O8E 168.941 8.321 +S5T O9E W1E O19E 89.679 6.998 +S5T O9E W1E O12E 89.679 6.998 +S5T O9E W1E O18E 168.941 8.321 +S5T O9E W1E O8E 89.679 6.998 +S5T O19E W1E O12E 168.317 7.426 +S5T O19E W1E O18E 89.679 6.998 +S5T O19E W1E O8E 89.679 6.998 +S5T O12E W1E O18E 89.679 6.998 +S5T O12E W1E O8E 89.679 6.998 +S5T O18E W1E O8E 89.679 6.998 +S5T O1 W2 O8 89.679 6.998 +S5T O1 W2 O3 89.679 6.998 +S5T O1 W2 O10 89.679 6.998 +S5T O1 W2 O21 89.679 6.998 +S5T O1 W2 O7 168.941 8.321 +S5T O8 W2 O3 168.941 8.321 +S5T O8 W2 O10 89.679 6.998 +S5T O8 W2 O21 89.679 6.998 +S5T O8 W2 O7 89.679 6.998 +S5T O3 W2 O10 89.679 6.998 +S5T O3 W2 O21 89.679 6.998 +S5T O3 W2 O7 89.679 6.998 +S5T O10 W2 O21 168.317 7.426 +S5T O10 W2 O7 89.679 6.998 +S5T O21 W2 O7 89.679 6.998 +S5T O1E W2E O19E 89.679 6.998 +S5T O1E W2E O8E 89.679 6.998 +S5T O1E W2E O3E 89.679 6.998 +S5T O1E W2E O7E 168.941 8.321 +S5T O1E W2E O10E 89.679 6.998 +S5T O19E W2E O8E 89.679 6.998 +S5T O19E W2E O3E 89.679 6.998 +S5T O19E W2E O7E 89.679 6.998 +S5T O19E W2E O10E 168.941 8.321 +S5T O8E W2E O3E 168.317 7.426 +S5T O8E W2E O7E 89.679 6.998 +S5T O8E W2E O10E 89.679 6.998 +S5T O3E W2E O7E 89.679 6.998 +S5T O3E W2E O10E 89.679 6.998 +S5T O7E W2E O10E 89.679 6.998 +S5T O11 W3 O15 89.679 6.998 +S5T O11 W3 O17 89.679 6.998 +S5T O11 W3 O22 168.941 8.321 +S5T O11 W3 O1 89.679 6.998 +S5T O11 W3 O9 89.679 6.998 +S5T O15 W3 O17 89.679 6.998 +S5T O15 W3 O22 89.679 6.998 +S5T O15 W3 O1 89.679 6.998 +S5T O15 W3 O9 168.941 8.321 +S5T O17 W3 O22 89.679 6.998 +S5T O17 W3 O1 168.317 7.426 +S5T O17 W3 O9 89.679 6.998 +S5T O22 W3 O1 89.679 6.998 +S5T O22 W3 O9 89.679 6.998 +S5T O1 W3 O9 89.679 6.998 +S5T O1E W3E O9E 89.679 6.998 +S5T O1E W3E O11E 89.679 6.998 +S5T O1E W3E O15E 89.679 6.998 +S5T O1E W3E O17E 168.941 8.321 +S5T O1E W3E O19E 89.679 6.998 +S5T O9E W3E O11E 89.679 6.998 +S5T O9E W3E O15E 168.941 8.321 +S5T O9E W3E O17E 89.679 6.998 +S5T O9E W3E O19E 89.679 6.998 +S5T O11E W3E O15E 89.679 6.998 +S5T O11E W3E O17E 89.679 6.998 +S5T O11E W3E O19E 168.317 7.426 +S5T O15E W3E O17E 89.679 6.998 +S5T O15E W3E O19E 89.679 6.998 +S5T O17E W3E O19E 89.679 6.998 +S5T O2 W4 O14 89.679 6.998 +S5T O2 W4 O18E 89.679 6.998 +S5T O2 W4 O3 89.679 6.998 +S5T O2 W4 O16 168.941 8.321 +S5T O2 W4 O21 89.679 6.998 +S5T O14 W4 O18E 89.679 6.998 +S5T O14 W4 O3 89.679 6.998 +S5T O14 W4 O16 89.679 6.998 +S5T O14 W4 O21 168.941 8.321 +S5T O18E W4 O3 168.317 7.426 +S5T O18E W4 O16 89.679 6.998 +S5T O18E W4 O21 89.679 6.998 +S5T O3 W4 O16 89.679 6.998 +S5T O3 W4 O21 89.679 6.998 +S5T O16 W4 O21 89.679 6.998 +S5T O23 W5 O15 89.679 6.998 +S5T O23 W5 O22 89.679 6.998 +S5T O23 W5 O2 168.941 8.321 +S5T O23 W5 O13 89.679 6.998 +S5T O23 W5 O20E 89.679 6.998 +S5T O15 W5 O22 89.679 6.998 +S5T O15 W5 O2 89.679 6.998 +S5T O15 W5 O13 89.679 6.998 +S5T O15 W5 O20E 168.941 8.321 +S5T O22 W5 O2 89.679 6.998 +S5T O22 W5 O13 168.317 7.426 +S5T O22 W5 O20E 89.679 6.998 +S5T O2 W5 O13 89.679 6.998 +S5T O2 W5 O20E 89.679 6.998 +S5T O13 W5 O20E 89.679 6.998 +S5T O23E W5E O15E 89.679 6.998 +S5T O23E W5E O13E 89.679 6.998 +S5T O23E W5E O20 89.679 6.998 +S5T O23E W5E O4 89.679 6.998 +S5T O23E W5E O2E 168.941 8.321 +S5T O15E W5E O13E 89.679 6.998 +S5T O15E W5E O20 168.941 8.321 +S5T O15E W5E O4 89.679 6.998 +S5T O15E W5E O2E 89.679 6.998 +S5T O13E W5E O20 89.679 6.998 +S5T O13E W5E O4 168.317 7.426 +S5T O13E W5E O2E 89.679 6.998 +S5T O20 W5E O4 89.679 6.998 +S5T O20 W5E O2E 89.679 6.998 +S5T O4 W5E O2E 89.679 6.998 +S5T O17 W6 O22 89.679 6.998 +S5T O17 W6 O23 89.679 6.998 +S5T O17 W6 O5 89.679 6.998 +S5T O17 W6 O23E 89.679 6.998 +S5T O17 W6 O17E 168.941 8.321 +S5T O22 W6 O23 89.679 6.998 +S5T O22 W6 O5 168.941 8.321 +S5T O22 W6 O23E 89.679 6.998 +S5T O22 W6 O17E 89.679 6.998 +S5T O23 W6 O5 89.679 6.998 +S5T O23 W6 O23E 168.317 7.426 +S5T O23 W6 O17E 89.679 6.998 +S5T O5 W6 O23E 89.679 6.998 +S5T O5 W6 O17E 89.679 6.998 +S5T O23E W6 O17E 89.679 6.998 +S5T O16 W7 O21 89.679 6.998 +S5T O16 W7 O7 89.679 6.998 +S5T O16 W7 O6 89.679 6.998 +S5T O16 W7 O7E 89.679 6.998 +S5T O16 W7 O16E 168.941 8.321 +S5T O21 W7 O7 89.679 6.998 +S5T O21 W7 O6 168.941 8.321 +S5T O21 W7 O7E 89.679 6.998 +S5T O21 W7 O16E 89.679 6.998 +S5T O7 W7 O6 89.679 6.998 +S5T O7 W7 O7E 168.317 7.426 +S5T O7 W7 O16E 89.679 6.998 +S5T O6 W7 O7E 89.679 6.998 +S5T O6 W7 O16E 89.679 6.998 +S5T O7E W7 O16E 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +S5T chir_1 SI1 O21 O22 O4 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S5T acedrg 290 "dictionary generator" +S5T acedrg_database 12 "data source" +S5T rdkit 2019.09.1 "Chemoinformatics tool" +S5T servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +S5T servalcat 0.4.62 'optimization tool' diff --git a/s/SBO.cif b/s/SBO.cif index 232e799310..ba4c12767b 100644 --- a/s/SBO.cif +++ b/s/SBO.cif @@ -7,25 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SBO SBO 'TRIHYDROXYANTIMONITE(III) ' NON-POLYMER 7 4 . +SBO SBO TRIHYDROXYANTIMONITE(III) NON-POLYMER 6 3 . data_comp_SBO + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SBO O3 O OH1 0.000 0.000 0.000 0.000 -SBO H31 H H 0.000 0.481 -0.319 -0.776 -SBO SB SB SB 0.000 -2.001 -0.351 0.175 -SBO O2 O OH1 0.000 -2.982 0.500 -1.397 -SBO H21 H H 0.000 -2.774 0.227 -2.301 -SBO O1 O OH1 0.000 -2.683 0.454 1.920 -SBO H11 H H 0.000 -2.319 0.157 2.765 +SBO SB SB SB SB 3.00 25.906 18.296 90.239 +SBO O1 O1 O O -1 25.690 17.775 88.289 +SBO O2 O2 O O -1 23.948 18.829 90.314 +SBO O3 O3 O O -1 25.414 16.408 90.798 +SBO H11 H11 H H 0 24.858 17.848 88.061 +SBO H21 H21 H H 0 23.463 18.193 89.983 +SBO H31 H31 H H 0 24.601 16.397 91.096 loop_ _chem_comp_tree.comp_id @@ -33,29 +35,41 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -SBO O3 n/a SB START -SBO H31 O3 . . -SBO SB O3 O1 . -SBO O2 SB H21 . -SBO H21 O2 . . -SBO O1 SB H11 . -SBO H11 O1 . END +SBO O3 n/a SB START +SBO H31 O3 . . +SBO SB O3 O1 . +SBO O2 SB H21 . +SBO H21 O2 . . +SBO O1 SB H11 . +SBO H11 O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SBO O1 O(H) +SBO O2 O(H) +SBO O3 O(H) +SBO H11 H(O) +SBO H21 H(O) +SBO H31 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SBO O1 SB single 2.039 0.020 2.039 0.020 -SBO O2 SB single 2.039 0.020 2.039 0.020 -SBO SB O3 single 2.039 0.020 2.039 0.020 -SBO H11 O1 single 0.970 0.012 0.967 0.020 -SBO H21 O2 single 0.970 0.012 0.967 0.020 -SBO H31 O3 single 0.970 0.012 0.967 0.020 +SBO SB O1 SING n 2.03 0.11 2.03 0.11 +SBO SB O2 SING n 2.03 0.11 2.03 0.11 +SBO SB O3 SING n 2.03 0.11 2.03 0.11 +SBO O1 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +SBO O2 H21 SINGLE n 0.972 0.0180 0.866 0.0200 +SBO O3 H31 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -64,33 +78,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SBO H31 O3 SB 120.000 3.000 -SBO O3 SB O2 109.505 3.000 -SBO O3 SB O1 109.498 3.000 -SBO O2 SB O1 109.503 3.000 -SBO SB O2 H21 120.000 3.000 -SBO SB O1 H11 120.000 3.000 +SBO SB O1 H11 109.47 5.0 +SBO SB O2 H21 109.47 5.0 +SBO SB O3 H31 109.47 5.0 +SBO O1 SB O3 90.0 5.0 +SBO O1 SB O2 90.0 5.0 +SBO O3 SB O2 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -SBO var_1 H31 O3 SB O1 179.988 20.000 1 -SBO var_2 O3 SB O2 H21 59.931 20.000 1 -SBO var_3 O3 SB O1 H11 -59.959 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SBO acedrg 289 "dictionary generator" +SBO acedrg_database 12 "data source" +SBO rdkit 2019.09.1 "Chemoinformatics tool" +SBO servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -SBO chir_01 SB O3 O2 O1 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SBO servalcat 0.4.62 'optimization tool' diff --git a/s/SF0.cif b/s/SF0.cif new file mode 100644 index 0000000000..3c81867eed --- /dev/null +++ b/s/SF0.cif @@ -0,0 +1,1265 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SF0 SF0 . NON-POLYMER 178 90 . + +data_comp_SF0 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SF0 RH01 RH01 RH RH 1.00 46.834 -6.876 19.587 +SF0 C30 C30 C CH1 0 56.887 -9.898 21.844 +SF0 C31 C31 C CH3 0 49.713 -7.245 19.544 +SF0 C32 C32 C CT 0 49.282 -6.048 18.676 +SF0 C33 C33 C CR15 0 58.838 -9.079 20.459 +SF0 C34 C34 C CH1 0 55.757 -10.444 20.976 +SF0 C35 C35 C CT 0 50.181 -4.675 18.687 +SF0 C36 C36 C CH3 0 51.681 -5.010 18.526 +SF0 C37 C37 C CH1 0 55.221 -9.185 20.265 +SF0 C38 C38 C CH1 0 49.776 -4.017 20.073 +SF0 C39 C39 C CR16 0 61.400 -11.482 20.733 +SF0 C40 C40 C CR5 0 48.339 -4.511 20.219 +SF0 C41 C41 C CH1 0 55.501 -8.047 21.258 +SF0 C42 C42 C CR6 0 61.383 -12.661 21.457 +SF0 C43 C43 C C 0 47.289 -4.057 20.993 +SF0 C44 C44 C CH2 0 54.352 -7.591 22.136 +SF0 C45 C45 C CR6 0 60.216 -13.023 22.199 +SF0 C46 C46 C CR5 0 46.577 -4.946 21.828 +SF0 C47 C47 C CR16 0 59.107 -12.185 22.201 +SF0 C48 C48 C CT 0 45.927 -4.741 23.215 +SF0 C49 C49 C CH3 0 46.863 -3.934 24.145 +SF0 C50 C50 C CR56 0 59.144 -11.000 21.473 +SF0 C51 C51 C CH1 0 45.669 -6.228 23.666 +SF0 C52 C52 C CR56 0 60.284 -10.648 20.742 +SF0 C53 C53 C CR5 0 45.628 -6.906 22.305 +SF0 C54 C54 C C1 0 44.942 -8.081 22.001 +SF0 C55 C55 C CH3 0 62.614 -13.547 21.423 +SF0 C56 C56 C CR5 0 45.120 -8.925 20.891 +SF0 C57 C57 C CH3 0 60.152 -14.305 22.999 +SF0 C58 C58 C CT 0 44.541 -10.330 20.698 +SF0 C59 C59 C CH3 0 43.068 -10.215 20.248 +SF0 C60 C60 C CH3 0 44.580 -11.165 22.001 +SF0 C61 C61 C CH1 0 45.466 -10.836 19.546 +SF0 C62 C62 C CR5 0 45.844 -9.510 18.880 +SF0 C63 C63 C C 0 46.076 -9.230 17.531 +SF0 C64 C64 C CR5 0 47.164 -8.444 17.094 +SF0 C65 C65 C CT 0 48.199 -8.563 15.950 +SF0 C66 C66 C CH3 0 47.491 -8.208 14.610 +SF0 C67 C67 C CH1 0 49.287 -7.492 16.378 +SF0 C68 C68 C CH1 0 48.572 -6.555 17.397 +SF0 C69 C69 C CH2 0 49.813 -3.630 17.558 +SF0 C70 C70 C C 0 50.500 -2.266 17.537 +SF0 C71 C71 C CH2 0 50.586 -4.234 21.390 +SF0 C72 C72 C CH2 0 51.638 -3.171 21.750 +SF0 C73 C73 C C 0 52.889 -3.728 22.405 +SF0 C74 C74 C CH3 0 46.834 -2.613 20.808 +SF0 C75 C75 C CH2 0 44.536 -4.011 23.079 +SF0 C76 C76 C C 0 43.652 -3.802 24.300 +SF0 C77 C77 C CH2 0 46.679 -6.967 24.592 +SF0 C78 C78 C CH2 0 46.128 -8.179 25.359 +SF0 C79 C79 C C 0 47.098 -8.743 26.380 +SF0 C80 C80 C CH2 0 46.742 -11.700 19.746 +SF0 C81 C81 C CH2 0 47.928 -11.174 20.569 +SF0 C82 C82 C C 0 48.882 -12.268 21.011 +SF0 C83 C83 C CH3 0 45.025 -9.669 16.516 +SF0 C84 C84 C CH2 0 48.808 -9.993 15.809 +SF0 C85 C85 C CH2 0 49.334 -10.726 17.060 +SF0 C86 C86 C C 0 50.687 -11.382 16.867 +SF0 C87 C87 C CH2 0 53.121 -11.346 17.503 +SF0 C88 C88 C CH1 0 54.244 -10.500 16.901 +SF0 C89 C89 C CH3 0 54.308 -10.509 15.388 +SF0 C90 C90 C CH2 0 50.083 -6.715 15.295 +SF0 C91 C91 C C 0 51.036 -7.543 14.443 +SF0 N17 N17 N NRD5 0 48.116 -5.494 19.404 +SF0 N18 N18 N NR5 0 58.230 -9.978 21.275 +SF0 N19 N19 N NRD5 0 46.386 -6.243 21.412 +SF0 N20 N20 N NRD5 -1 45.867 -8.532 19.828 +SF0 N21 N21 N NRD5 0 60.055 -9.427 20.113 +SF0 N22 N22 N NRD5 0 47.357 -7.336 17.745 +SF0 N23 N23 N NH2 0 49.870 -1.204 18.037 +SF0 N24 N24 N NH2 0 53.970 -3.922 21.658 +SF0 N25 N25 N NH2 0 42.654 -4.652 24.540 +SF0 N26 N26 N NH2 0 47.970 -9.661 25.980 +SF0 N27 N27 N NH2 0 48.584 -12.961 22.104 +SF0 N28 N28 N NH1 0 51.779 -10.779 17.379 +SF0 N29 N29 N NH2 0 50.743 -7.727 13.157 +SF0 O03 O03 O O2 0 55.903 -8.962 19.030 +SF0 O04 O04 O O2 0 54.051 -9.136 17.375 +SF0 O05 O05 O O 0 56.274 -8.120 16.699 +SF0 O06 O06 O OP -1 54.641 -6.886 18.222 +SF0 O07 O07 O OH1 0 56.228 -11.439 20.087 +SF0 O08 O08 O O2 0 56.568 -8.528 22.104 +SF0 O09 O09 O OH1 0 53.370 -6.880 21.401 +SF0 O10 O10 O O 0 51.614 -2.152 17.011 +SF0 O11 O11 O O 0 52.878 -3.989 23.613 +SF0 O12 O12 O O 0 43.856 -2.831 25.037 +SF0 O13 O13 O O 0 47.057 -8.344 27.549 +SF0 O14 O14 O O 0 49.904 -12.492 20.352 +SF0 O15 O15 O O 0 50.741 -12.471 16.276 +SF0 O16 O16 O O 0 52.066 -8.005 14.946 +SF0 P02 P02 P P 0 55.250 -8.175 17.783 +SF0 H301 H301 H H 0 56.879 -10.379 22.713 +SF0 H312 H312 H H 0 49.026 -7.935 19.553 +SF0 H311 H311 H H 0 49.869 -6.961 20.459 +SF0 H313 H313 H H 0 50.534 -7.634 19.189 +SF0 H331 H331 H H 0 58.417 -8.290 20.177 +SF0 H341 H341 H H 0 55.041 -10.811 21.555 +SF0 H361 H361 H H 0 51.843 -5.376 17.638 +SF0 H362 H362 H H 0 51.956 -5.663 19.191 +SF0 H363 H363 H H 0 52.216 -4.204 18.644 +SF0 H371 H371 H H 0 54.253 -9.293 20.105 +SF0 H381 H381 H H 0 49.688 -3.049 19.941 +SF0 H391 H391 H H 0 62.168 -11.240 20.241 +SF0 H411 H411 H H 0 55.832 -7.263 20.752 +SF0 H442 H442 H H 0 54.703 -7.013 22.844 +SF0 H441 H441 H H 0 53.936 -8.367 22.567 +SF0 H471 H471 H H 0 58.330 -12.426 22.699 +SF0 H491 H491 H H 0 46.899 -3.003 23.851 +SF0 H493 H493 H H 0 47.764 -4.308 24.112 +SF0 H492 H492 H H 0 46.529 -3.967 25.062 +SF0 H511 H511 H H 0 44.761 -6.323 24.058 +SF0 H541 H541 H H 0 44.341 -8.378 22.664 +SF0 H551 H551 H H 0 62.934 -13.706 22.327 +SF0 H552 H552 H H 0 63.323 -13.119 20.912 +SF0 H553 H553 H H 0 62.396 -14.397 21.002 +SF0 H572 H572 H H 0 59.309 -14.358 23.482 +SF0 H573 H573 H H 0 60.879 -14.330 23.644 +SF0 H571 H571 H H 0 60.219 -15.070 22.402 +SF0 H592 H592 H H 0 42.714 -11.103 20.037 +SF0 H591 H591 H H 0 43.009 -9.649 19.453 +SF0 H593 H593 H H 0 42.533 -9.815 20.963 +SF0 H603 H603 H H 0 43.928 -10.816 22.642 +SF0 H601 H601 H H 0 45.469 -11.111 22.398 +SF0 H602 H602 H H 0 44.371 -12.100 21.803 +SF0 H611 H611 H H 0 44.904 -11.322 18.887 +SF0 H661 H661 H H 0 48.127 -8.240 13.874 +SF0 H663 H663 H H 0 47.109 -7.310 14.668 +SF0 H662 H662 H H 0 46.780 -8.845 14.431 +SF0 H671 H671 H H 0 49.976 -7.971 16.910 +SF0 H681 H681 H H 0 48.276 -5.758 16.897 +SF0 H691 H691 H H 0 48.836 -3.471 17.592 +SF0 H692 H692 H H 0 49.994 -4.048 16.680 +SF0 H711 H711 H H 0 51.032 -5.108 21.346 +SF0 H712 H712 H H 0 49.947 -4.280 22.139 +SF0 H721 H721 H H 0 51.234 -2.532 22.355 +SF0 H722 H722 H H 0 51.895 -2.692 20.948 +SF0 H742 H742 H H 0 47.280 -2.220 20.042 +SF0 H741 H741 H H 0 47.052 -2.103 21.604 +SF0 H743 H743 H H 0 45.875 -2.594 20.666 +SF0 H751 H751 H H 0 44.014 -4.492 22.417 +SF0 H752 H752 H H 0 44.702 -3.133 22.704 +SF0 H771 H771 H H 0 47.027 -6.338 25.257 +SF0 H772 H772 H H 0 47.443 -7.267 24.047 +SF0 H782 H782 H H 0 45.903 -8.874 24.725 +SF0 H781 H781 H H 0 45.315 -7.919 25.816 +SF0 H801 H801 H H 0 47.085 -11.918 18.852 +SF0 H802 H802 H H 0 46.461 -12.556 20.146 +SF0 H811 H811 H H 0 47.592 -10.718 21.354 +SF0 H812 H812 H H 0 48.417 -10.530 20.037 +SF0 H832 H832 H H 0 44.220 -9.959 16.973 +SF0 H831 H831 H H 0 45.376 -10.401 15.986 +SF0 H833 H833 H H 0 44.809 -8.924 15.934 +SF0 H842 H842 H H 0 49.543 -9.944 15.164 +SF0 H841 H841 H H 0 48.126 -10.571 15.412 +SF0 H851 H851 H H 0 48.697 -11.412 17.300 +SF0 H852 H852 H H 0 49.383 -10.111 17.805 +SF0 H872 H872 H H 0 53.312 -11.471 18.462 +SF0 H871 H871 H H 0 53.135 -12.237 17.081 +SF0 H881 H881 H H 0 55.095 -10.863 17.265 +SF0 H893 H893 H H 0 54.994 -9.887 15.090 +SF0 H892 H892 H H 0 53.449 -10.243 15.021 +SF0 H891 H891 H H 0 54.528 -11.403 15.078 +SF0 H901 H901 H H 0 50.616 -6.035 15.742 +SF0 H902 H902 H H 0 49.461 -6.241 14.714 +SF0 H232 H232 H H 0 50.258 -0.407 18.015 +SF0 H231 H231 H H 0 49.065 -1.286 18.408 +SF0 H242 H242 H H 0 54.705 -4.245 22.037 +SF0 H241 H241 H H 0 53.982 -3.737 20.788 +SF0 H252 H252 H H 0 42.129 -4.531 25.246 +SF0 H251 H251 H H 0 42.510 -5.347 24.004 +SF0 H262 H262 H H 0 48.543 -10.000 26.568 +SF0 H261 H261 H H 0 47.998 -9.946 25.137 +SF0 H271 H271 H H 0 49.133 -13.605 22.373 +SF0 H272 H272 H H 0 47.847 -12.797 22.576 +SF0 H281 H281 H H 0 51.654 -9.973 17.704 +SF0 H291 H291 H H 0 51.285 -8.208 12.644 +SF0 H292 H292 H H 0 50.009 -7.376 12.799 +SF0 H071 H071 H H 0 55.583 -11.819 19.701 +SF0 H091 H091 H H 0 52.749 -6.651 21.927 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SF0 C30 C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>,3|H<1>} +SF0 C31 C(C[5]C[5]2N[5])(H)3 +SF0 C32 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(N[5]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>} +SF0 C33 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>} +SF0 C34 C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +SF0 C35 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>} +SF0 C36 C(C[5]C[5]2C)(H)3 +SF0 C37 C[5](C[5]C[5]HO)(C[5]O[5]CH)(OP)(H){1|H<1>,1|N<3>} +SF0 C38 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){2|C<4>} +SF0 C39 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|C<4>,1|N<3>,2|C<3>} +SF0 C40 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){4|C<4>} +SF0 C41 C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +SF0 C42 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<2>} +SF0 C43 C(C[5]C[5]N[5])2(CH3) +SF0 C44 C(C[5]C[5]O[5]H)(OH)(H)2 +SF0 C45 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|N<3>} +SF0 C46 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){1|C<3>,1|C<4>,1|H<1>} +SF0 C47 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(H){1|N<2>,2|C<3>,2|C<4>} +SF0 C48 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SF0 C49 C(C[5]C[5]2C)(H)3 +SF0 C50 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>} +SF0 C51 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SF0 C52 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>} +SF0 C53 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +SF0 C54 C(C[5]C[5]N[5])2(H) +SF0 C55 C(C[6a]C[6a]2)(H)3 +SF0 C56 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +SF0 C57 C(C[6a]C[6a]2)(H)3 +SF0 C58 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)2{1|C<3>} +SF0 C59 C(C[5]C[5]2C)(H)3 +SF0 C60 C(C[5]C[5]2C)(H)3 +SF0 C61 C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SF0 C62 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]C){1|C<3>,2|C<4>} +SF0 C63 C(C[5]C[5]N[5])2(CH3) +SF0 C64 C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]C){2|C<4>,2|H<1>} +SF0 C65 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +SF0 C66 C(C[5]C[5]2C)(H)3 +SF0 C67 C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<3>,1|N<2>,2|C<4>} +SF0 C68 C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(N[5]C[5])(H){2|C<3>,5|C<4>} +SF0 C69 C(C[5]C[5]2C)(CNO)(H)2 +SF0 C70 C(CC[5]HH)(NHH)(O) +SF0 C71 C(C[5]C[5]2H)(CCHH)(H)2 +SF0 C72 C(CC[5]HH)(CNO)(H)2 +SF0 C73 C(CCHH)(NHH)(O) +SF0 C74 C(CC[5]2)(H)3 +SF0 C75 C(C[5]C[5]2C)(CNO)(H)2 +SF0 C76 C(CC[5]HH)(NHH)(O) +SF0 C77 C(C[5]C[5]2H)(CCHH)(H)2 +SF0 C78 C(CC[5]HH)(CNO)(H)2 +SF0 C79 C(CCHH)(NHH)(O) +SF0 C80 C(C[5]C[5]2H)(CCHH)(H)2 +SF0 C81 C(CC[5]HH)(CNO)(H)2 +SF0 C82 C(CCHH)(NHH)(O) +SF0 C83 C(CC[5]2)(H)3 +SF0 C84 C(C[5]C[5]2C)(CCHH)(H)2 +SF0 C85 C(CC[5]HH)(CNO)(H)2 +SF0 C86 C(CCHH)(NCH)(O) +SF0 C87 C(CCHO)(NCH)(H)2 +SF0 C88 C(CHHN)(CH3)(OP)(H) +SF0 C89 C(CCHO)(H)3 +SF0 C90 C(C[5]C[5]2H)(CNO)(H)2 +SF0 C91 C(CC[5]HH)(NHH)(O) +SF0 N17 N[5](C[5]C[5]2C)(C[5]C[5]C){1|N<2>,2|H<1>,4|C<4>} +SF0 N18 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +SF0 N19 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SF0 N20 N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SF0 N21 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>} +SF0 N22 N[5](C[5]C[5]2H)(C[5]C[5]C){1|H<1>,1|N<2>,5|C<4>} +SF0 N23 N(CCO)(H)2 +SF0 N24 N(CCO)(H)2 +SF0 N25 N(CCO)(H)2 +SF0 N26 N(CCO)(H)2 +SF0 N27 N(CCO)(H)2 +SF0 N28 N(CCHH)(CCO)(H) +SF0 N29 N(CCO)(H)2 +SF0 O03 O(C[5]C[5]2H)(PO3) +SF0 O04 O(CCCH)(PO3) +SF0 O05 O(PO3) +SF0 O06 O(PO3) +SF0 O07 O(C[5]C[5]2H)(H) +SF0 O08 O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +SF0 O09 O(CC[5]HH)(H) +SF0 O10 O(CCN) +SF0 O11 O(CCN) +SF0 O12 O(CCN) +SF0 O13 O(CCN) +SF0 O14 O(CCN) +SF0 O15 O(CCN) +SF0 O16 O(CCN) +SF0 P02 P(OC[5])(OC)(O)2 +SF0 H301 H(C[5]N[5a]C[5]O[5]) +SF0 H312 H(CC[5]HH) +SF0 H311 H(CC[5]HH) +SF0 H313 H(CC[5]HH) +SF0 H331 H(C[5a]N[5a]2) +SF0 H341 H(C[5]C[5]2O) +SF0 H361 H(CC[5]HH) +SF0 H362 H(CC[5]HH) +SF0 H363 H(CC[5]HH) +SF0 H371 H(C[5]C[5]2O) +SF0 H381 H(C[5]C[5]2C) +SF0 H391 H(C[6a]C[5a,6a]C[6a]) +SF0 H411 H(C[5]C[5]O[5]C) +SF0 H442 H(CC[5]HO) +SF0 H441 H(CC[5]HO) +SF0 H471 H(C[6a]C[5a,6a]C[6a]) +SF0 H491 H(CC[5]HH) +SF0 H493 H(CC[5]HH) +SF0 H492 H(CC[5]HH) +SF0 H511 H(C[5]C[5]2C) +SF0 H541 H(CC[5]2) +SF0 H551 H(CC[6a]HH) +SF0 H552 H(CC[6a]HH) +SF0 H553 H(CC[6a]HH) +SF0 H572 H(CC[6a]HH) +SF0 H573 H(CC[6a]HH) +SF0 H571 H(CC[6a]HH) +SF0 H592 H(CC[5]HH) +SF0 H591 H(CC[5]HH) +SF0 H593 H(CC[5]HH) +SF0 H603 H(CC[5]HH) +SF0 H601 H(CC[5]HH) +SF0 H602 H(CC[5]HH) +SF0 H611 H(C[5]C[5]2C) +SF0 H661 H(CC[5]HH) +SF0 H663 H(CC[5]HH) +SF0 H662 H(CC[5]HH) +SF0 H671 H(C[5]C[5]2C) +SF0 H681 H(C[5]C[5]2N[5]) +SF0 H691 H(CC[5]CH) +SF0 H692 H(CC[5]CH) +SF0 H711 H(CC[5]CH) +SF0 H712 H(CC[5]CH) +SF0 H721 H(CCCH) +SF0 H722 H(CCCH) +SF0 H742 H(CCHH) +SF0 H741 H(CCHH) +SF0 H743 H(CCHH) +SF0 H751 H(CC[5]CH) +SF0 H752 H(CC[5]CH) +SF0 H771 H(CC[5]CH) +SF0 H772 H(CC[5]CH) +SF0 H782 H(CCCH) +SF0 H781 H(CCCH) +SF0 H801 H(CC[5]CH) +SF0 H802 H(CC[5]CH) +SF0 H811 H(CCCH) +SF0 H812 H(CCCH) +SF0 H832 H(CCHH) +SF0 H831 H(CCHH) +SF0 H833 H(CCHH) +SF0 H842 H(CC[5]CH) +SF0 H841 H(CC[5]CH) +SF0 H851 H(CCCH) +SF0 H852 H(CCCH) +SF0 H872 H(CCHN) +SF0 H871 H(CCHN) +SF0 H881 H(CCCO) +SF0 H893 H(CCHH) +SF0 H892 H(CCHH) +SF0 H891 H(CCHH) +SF0 H901 H(CC[5]CH) +SF0 H902 H(CC[5]CH) +SF0 H232 H(NCH) +SF0 H231 H(NCH) +SF0 H242 H(NCH) +SF0 H241 H(NCH) +SF0 H252 H(NCH) +SF0 H251 H(NCH) +SF0 H262 H(NCH) +SF0 H261 H(NCH) +SF0 H271 H(NCH) +SF0 H272 H(NCH) +SF0 H281 H(NCC) +SF0 H291 H(NCH) +SF0 H292 H(NCH) +SF0 H071 H(OC[5]) +SF0 H091 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SF0 N17 RH01 SING n 2.02 0.05 2.02 0.05 +SF0 N19 RH01 SING n 2.02 0.05 2.02 0.05 +SF0 N20 RH01 SING n 2.02 0.05 2.02 0.05 +SF0 N22 RH01 SING n 2.02 0.05 2.02 0.05 +SF0 C30 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +SF0 C30 N18 SINGLE n 1.452 0.0111 1.452 0.0111 +SF0 C30 O08 SINGLE n 1.428 0.0100 1.428 0.0100 +SF0 C31 C32 SINGLE n 1.517 0.0100 1.517 0.0100 +SF0 C32 C35 SINGLE n 1.560 0.0175 1.560 0.0175 +SF0 C32 C68 SINGLE n 1.525 0.0100 1.525 0.0100 +SF0 C32 N17 SINGLE n 1.482 0.0104 1.482 0.0104 +SF0 C33 N18 SINGLE y 1.352 0.0114 1.352 0.0114 +SF0 C33 N21 DOUBLE y 1.311 0.0100 1.311 0.0100 +SF0 C34 C37 SINGLE n 1.531 0.0118 1.531 0.0118 +SF0 C34 O07 SINGLE n 1.412 0.0100 1.412 0.0100 +SF0 C35 C36 SINGLE n 1.530 0.0100 1.530 0.0100 +SF0 C35 C38 SINGLE n 1.563 0.0100 1.563 0.0100 +SF0 C35 C69 SINGLE n 1.558 0.0100 1.558 0.0100 +SF0 C37 C41 SINGLE n 1.527 0.0114 1.527 0.0114 +SF0 C37 O03 SINGLE n 1.421 0.0119 1.421 0.0119 +SF0 C38 C40 SINGLE n 1.518 0.0114 1.518 0.0114 +SF0 C38 C71 SINGLE n 1.550 0.0100 1.550 0.0100 +SF0 C39 C42 SINGLE y 1.380 0.0100 1.380 0.0100 +SF0 C39 C52 DOUBLE y 1.395 0.0100 1.395 0.0100 +SF0 C40 C43 SINGLE n 1.347 0.0200 1.347 0.0200 +SF0 C40 N17 DOUBLE n 1.294 0.0168 1.294 0.0168 +SF0 C41 C44 SINGLE n 1.511 0.0100 1.511 0.0100 +SF0 C41 O08 SINGLE n 1.444 0.0100 1.444 0.0100 +SF0 C42 C45 DOUBLE y 1.415 0.0124 1.415 0.0124 +SF0 C42 C55 SINGLE n 1.510 0.0115 1.510 0.0115 +SF0 C43 C46 DOUBLE n 1.347 0.0200 1.347 0.0200 +SF0 C43 C74 SINGLE n 1.518 0.0100 1.518 0.0100 +SF0 C44 O09 SINGLE n 1.418 0.0110 1.418 0.0110 +SF0 C45 C47 SINGLE y 1.387 0.0100 1.387 0.0100 +SF0 C45 C57 SINGLE n 1.505 0.0114 1.505 0.0114 +SF0 C46 C48 SINGLE n 1.524 0.0126 1.524 0.0126 +SF0 C46 N19 SINGLE n 1.357 0.0200 1.357 0.0200 +SF0 C47 C50 DOUBLE y 1.391 0.0100 1.391 0.0100 +SF0 C48 C49 SINGLE n 1.535 0.0100 1.535 0.0100 +SF0 C48 C51 SINGLE n 1.555 0.0100 1.555 0.0100 +SF0 C48 C75 SINGLE n 1.562 0.0100 1.562 0.0100 +SF0 C50 C52 SINGLE y 1.403 0.0100 1.403 0.0100 +SF0 C50 N18 SINGLE y 1.380 0.0127 1.380 0.0127 +SF0 C51 C53 SINGLE n 1.518 0.0114 1.518 0.0114 +SF0 C51 C77 SINGLE n 1.544 0.0100 1.544 0.0100 +SF0 C52 N21 SINGLE y 1.395 0.0100 1.395 0.0100 +SF0 C53 C54 SINGLE n 1.369 0.0200 1.369 0.0200 +SF0 C53 N19 DOUBLE n 1.355 0.0191 1.355 0.0191 +SF0 C54 C56 DOUBLE n 1.369 0.0200 1.369 0.0200 +SF0 C56 C58 SINGLE n 1.524 0.0126 1.524 0.0126 +SF0 C56 N20 SINGLE n 1.357 0.0200 1.357 0.0200 +SF0 C58 C59 SINGLE n 1.536 0.0103 1.536 0.0103 +SF0 C58 C60 SINGLE n 1.536 0.0103 1.536 0.0103 +SF0 C58 C61 SINGLE n 1.546 0.0100 1.546 0.0100 +SF0 C61 C62 SINGLE n 1.518 0.0114 1.518 0.0114 +SF0 C61 C80 SINGLE n 1.544 0.0100 1.544 0.0100 +SF0 C62 C63 DOUBLE n 1.347 0.0200 1.347 0.0200 +SF0 C62 N20 SINGLE n 1.357 0.0200 1.357 0.0200 +SF0 C63 C64 SINGLE n 1.347 0.0200 1.347 0.0200 +SF0 C63 C83 SINGLE n 1.518 0.0100 1.518 0.0100 +SF0 C64 C65 SINGLE n 1.524 0.0126 1.524 0.0126 +SF0 C64 N22 DOUBLE n 1.294 0.0168 1.294 0.0168 +SF0 C65 C66 SINGLE n 1.543 0.0100 1.543 0.0100 +SF0 C65 C67 SINGLE n 1.562 0.0100 1.562 0.0100 +SF0 C65 C84 SINGLE n 1.543 0.0100 1.543 0.0100 +SF0 C67 C68 SINGLE n 1.533 0.0142 1.533 0.0142 +SF0 C67 C90 SINGLE n 1.540 0.0100 1.540 0.0100 +SF0 C68 N22 SINGLE n 1.473 0.0164 1.473 0.0164 +SF0 C69 C70 SINGLE n 1.514 0.0112 1.514 0.0112 +SF0 C70 N23 SINGLE n 1.329 0.0100 1.329 0.0100 +SF0 C70 O10 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C71 C72 SINGLE n 1.533 0.0100 1.533 0.0100 +SF0 C72 C73 SINGLE n 1.515 0.0100 1.515 0.0100 +SF0 C73 N24 SINGLE n 1.325 0.0100 1.325 0.0100 +SF0 C73 O11 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C75 C76 SINGLE n 1.516 0.0100 1.516 0.0100 +SF0 C76 N25 SINGLE n 1.329 0.0100 1.329 0.0100 +SF0 C76 O12 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C77 C78 SINGLE n 1.533 0.0100 1.533 0.0100 +SF0 C78 C79 SINGLE n 1.515 0.0100 1.515 0.0100 +SF0 C79 N26 SINGLE n 1.325 0.0100 1.325 0.0100 +SF0 C79 O13 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C80 C81 SINGLE n 1.533 0.0100 1.533 0.0100 +SF0 C81 C82 SINGLE n 1.515 0.0100 1.515 0.0100 +SF0 C82 N27 SINGLE n 1.325 0.0100 1.325 0.0100 +SF0 C82 O14 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 C84 C85 SINGLE n 1.533 0.0100 1.533 0.0100 +SF0 C85 C86 SINGLE n 1.510 0.0100 1.510 0.0100 +SF0 C86 N28 SINGLE n 1.338 0.0100 1.338 0.0100 +SF0 C86 O15 DOUBLE n 1.234 0.0183 1.234 0.0183 +SF0 C87 C88 SINGLE n 1.514 0.0173 1.514 0.0173 +SF0 C87 N28 SINGLE n 1.455 0.0100 1.455 0.0100 +SF0 C88 C89 SINGLE n 1.511 0.0100 1.511 0.0100 +SF0 C88 O04 SINGLE n 1.452 0.0100 1.452 0.0100 +SF0 C90 C91 SINGLE n 1.520 0.0100 1.520 0.0100 +SF0 C91 N29 SINGLE n 1.329 0.0100 1.329 0.0100 +SF0 C91 O16 DOUBLE n 1.236 0.0100 1.236 0.0100 +SF0 O03 P02 SINGLE n 1.607 0.0100 1.607 0.0100 +SF0 O04 P02 SINGLE n 1.584 0.0100 1.584 0.0100 +SF0 O05 P02 DOUBLE n 1.491 0.0100 1.491 0.0100 +SF0 O06 P02 SINGLE n 1.491 0.0100 1.491 0.0100 +SF0 C30 H301 SINGLE n 1.092 0.0100 0.994 0.0114 +SF0 C31 H312 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C31 H311 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C31 H313 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C33 H331 SINGLE n 1.085 0.0150 0.939 0.0149 +SF0 C34 H341 SINGLE n 1.092 0.0100 0.991 0.0200 +SF0 C36 H361 SINGLE n 1.092 0.0100 0.974 0.0132 +SF0 C36 H362 SINGLE n 1.092 0.0100 0.974 0.0132 +SF0 C36 H363 SINGLE n 1.092 0.0100 0.974 0.0132 +SF0 C37 H371 SINGLE n 1.092 0.0100 0.986 0.0150 +SF0 C38 H381 SINGLE n 1.092 0.0100 0.985 0.0144 +SF0 C39 H391 SINGLE n 1.085 0.0150 0.944 0.0158 +SF0 C41 H411 SINGLE n 1.092 0.0100 0.990 0.0200 +SF0 C44 H442 SINGLE n 1.092 0.0100 0.979 0.0200 +SF0 C44 H441 SINGLE n 1.092 0.0100 0.979 0.0200 +SF0 C47 H471 SINGLE n 1.085 0.0150 0.954 0.0153 +SF0 C49 H491 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C49 H493 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C49 H492 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C51 H511 SINGLE n 1.092 0.0100 0.993 0.0100 +SF0 C54 H541 SINGLE n 1.085 0.0150 0.943 0.0200 +SF0 C55 H551 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C55 H552 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C55 H553 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C57 H572 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C57 H573 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C57 H571 SINGLE n 1.092 0.0100 0.972 0.0144 +SF0 C59 H592 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C59 H591 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C59 H593 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C60 H603 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C60 H601 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C60 H602 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C61 H611 SINGLE n 1.092 0.0100 0.993 0.0100 +SF0 C66 H661 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C66 H663 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C66 H662 SINGLE n 1.092 0.0100 0.976 0.0200 +SF0 C67 H671 SINGLE n 1.092 0.0100 0.995 0.0100 +SF0 C68 H681 SINGLE n 1.092 0.0100 0.988 0.0162 +SF0 C69 H691 SINGLE n 1.092 0.0100 0.990 0.0100 +SF0 C69 H692 SINGLE n 1.092 0.0100 0.990 0.0100 +SF0 C71 H711 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C71 H712 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C72 H721 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C72 H722 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C74 H742 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C74 H741 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C74 H743 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C75 H751 SINGLE n 1.092 0.0100 0.970 0.0132 +SF0 C75 H752 SINGLE n 1.092 0.0100 0.970 0.0132 +SF0 C77 H771 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C77 H772 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C78 H782 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C78 H781 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C80 H801 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C80 H802 SINGLE n 1.092 0.0100 0.985 0.0191 +SF0 C81 H811 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C81 H812 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C83 H832 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C83 H831 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C83 H833 SINGLE n 1.092 0.0100 0.970 0.0100 +SF0 C84 H842 SINGLE n 1.092 0.0100 0.978 0.0105 +SF0 C84 H841 SINGLE n 1.092 0.0100 0.978 0.0105 +SF0 C85 H851 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C85 H852 SINGLE n 1.092 0.0100 0.968 0.0146 +SF0 C87 H872 SINGLE n 1.092 0.0100 0.986 0.0113 +SF0 C87 H871 SINGLE n 1.092 0.0100 0.986 0.0113 +SF0 C88 H881 SINGLE n 1.092 0.0100 0.994 0.0133 +SF0 C89 H893 SINGLE n 1.092 0.0100 0.972 0.0156 +SF0 C89 H892 SINGLE n 1.092 0.0100 0.972 0.0156 +SF0 C89 H891 SINGLE n 1.092 0.0100 0.972 0.0156 +SF0 C90 H901 SINGLE n 1.092 0.0100 0.975 0.0153 +SF0 C90 H902 SINGLE n 1.092 0.0100 0.975 0.0153 +SF0 N23 H232 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N23 H231 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N24 H242 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N24 H241 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N25 H252 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N25 H251 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N26 H262 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N26 H261 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N27 H271 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N27 H272 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N28 H281 SINGLE n 1.013 0.0120 0.874 0.0200 +SF0 N29 H291 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 N29 H292 SINGLE n 1.013 0.0120 0.887 0.0200 +SF0 O07 H071 SINGLE n 0.972 0.0180 0.839 0.0200 +SF0 O09 H091 SINGLE n 0.972 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105.543 1.50 +SF0 C37 C41 H411 109.150 1.50 +SF0 C44 C41 O08 109.116 1.52 +SF0 C44 C41 H411 108.980 1.50 +SF0 O08 C41 H411 109.120 1.50 +SF0 C39 C42 C45 120.222 1.50 +SF0 C39 C42 C55 119.582 1.50 +SF0 C45 C42 C55 120.196 1.50 +SF0 C40 C43 C46 122.150 3.00 +SF0 C40 C43 C74 118.925 1.50 +SF0 C46 C43 C74 118.925 1.50 +SF0 C41 C44 O09 111.425 3.00 +SF0 C41 C44 H442 109.295 2.17 +SF0 C41 C44 H441 109.295 2.17 +SF0 O09 C44 H442 109.289 1.50 +SF0 O09 C44 H441 109.289 1.50 +SF0 H442 C44 H441 108.243 3.00 +SF0 C42 C45 C47 120.222 1.50 +SF0 C42 C45 C57 120.196 1.50 +SF0 C47 C45 C57 119.582 1.50 +SF0 C43 C46 C48 124.721 3.00 +SF0 C43 C46 N19 123.098 1.50 +SF0 C48 C46 N19 112.181 1.50 +SF0 C45 C47 C50 118.842 1.50 +SF0 C45 C47 H471 120.220 1.50 +SF0 C50 C47 H471 120.939 1.50 +SF0 C46 C48 C49 110.864 1.70 +SF0 C46 C48 C51 103.889 3.00 +SF0 C46 C48 C75 111.549 3.00 +SF0 C49 C48 C51 111.605 1.50 +SF0 C49 C48 C75 110.778 1.50 +SF0 C51 C48 C75 106.147 3.00 +SF0 C48 C49 H491 109.463 1.50 +SF0 C48 C49 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1.50 +SF0 N27 C82 O14 122.527 1.50 +SF0 C63 C83 H832 109.470 1.50 +SF0 C63 C83 H831 109.470 1.50 +SF0 C63 C83 H833 109.470 1.50 +SF0 H832 C83 H831 109.470 1.50 +SF0 H832 C83 H833 109.470 1.50 +SF0 H831 C83 H833 109.470 1.50 +SF0 C65 C84 C85 115.629 1.50 +SF0 C65 C84 H842 108.531 1.50 +SF0 C65 C84 H841 108.531 1.50 +SF0 C85 C84 H842 108.376 1.50 +SF0 C85 C84 H841 108.376 1.50 +SF0 H842 C84 H841 107.571 1.50 +SF0 C84 C85 C86 113.194 3.00 +SF0 C84 C85 H851 109.494 1.50 +SF0 C84 C85 H852 109.494 1.50 +SF0 C86 C85 H851 109.407 1.50 +SF0 C86 C85 H852 109.407 1.50 +SF0 H851 C85 H852 107.930 1.50 +SF0 C85 C86 N28 116.443 2.17 +SF0 C85 C86 O15 121.526 2.07 +SF0 N28 C86 O15 122.032 1.50 +SF0 C88 C87 N28 112.555 3.00 +SF0 C88 C87 H872 108.903 1.50 +SF0 C88 C87 H871 108.903 1.50 +SF0 N28 C87 H872 108.796 1.50 +SF0 N28 C87 H871 108.796 1.50 +SF0 H872 C87 H871 108.043 1.50 +SF0 C87 C88 C89 112.612 3.00 +SF0 C87 C88 O04 108.543 3.00 +SF0 C87 C88 H881 108.403 3.00 +SF0 C89 C88 O04 109.010 1.50 +SF0 C89 C88 H881 109.577 1.50 +SF0 O04 C88 H881 109.940 1.50 +SF0 C88 C89 H893 109.477 1.50 +SF0 C88 C89 H892 109.477 1.50 +SF0 C88 C89 H891 109.477 1.50 +SF0 H893 C89 H892 109.425 1.50 +SF0 H893 C89 H891 109.425 1.50 +SF0 H892 C89 H891 109.425 1.50 +SF0 C67 C90 C91 112.782 3.00 +SF0 C67 C90 H901 108.983 1.50 +SF0 C67 C90 H902 108.983 1.50 +SF0 C91 C90 H901 108.950 1.50 +SF0 C91 C90 H902 108.950 1.50 +SF0 H901 C90 H902 107.658 1.50 +SF0 C90 C91 N29 116.858 1.50 +SF0 C90 C91 O16 120.779 1.50 +SF0 N29 C91 O16 122.364 1.50 +SF0 C32 N17 C40 108.128 3.00 +SF0 C30 N18 C33 126.845 3.00 +SF0 C30 N18 C50 126.742 3.00 +SF0 C33 N18 C50 106.414 1.50 +SF0 C46 N19 C53 108.742 1.50 +SF0 C56 N20 C62 108.742 1.50 +SF0 C33 N21 C52 105.259 1.50 +SF0 C64 N22 C68 108.128 3.00 +SF0 C70 N23 H232 119.975 1.50 +SF0 C70 N23 H231 119.975 1.50 +SF0 H232 N23 H231 120.050 3.00 +SF0 C73 N24 H242 119.917 2.87 +SF0 C73 N24 H241 119.917 2.87 +SF0 H242 N24 H241 120.165 3.00 +SF0 C76 N25 H252 119.975 1.50 +SF0 C76 N25 H251 119.975 1.50 +SF0 H252 N25 H251 120.050 3.00 +SF0 C79 N26 H262 119.917 2.87 +SF0 C79 N26 H261 119.917 2.87 +SF0 H262 N26 H261 120.165 3.00 +SF0 C82 N27 H271 119.917 2.87 +SF0 C82 N27 H272 119.917 2.87 +SF0 H271 N27 H272 120.165 3.00 +SF0 C86 N28 C87 123.276 3.00 +SF0 C86 N28 H281 118.025 3.00 +SF0 C87 N28 H281 118.699 1.50 +SF0 C91 N29 H291 119.975 1.50 +SF0 C91 N29 H292 119.975 1.50 +SF0 H291 N29 H292 120.050 3.00 +SF0 C37 O03 P02 121.082 1.50 +SF0 C88 O04 P02 120.743 1.50 +SF0 C34 O07 H071 109.217 3.00 +SF0 C30 O08 C41 109.502 2.85 +SF0 C44 O09 H091 109.004 3.00 +SF0 O03 P02 O04 99.698 1.50 +SF0 O03 P02 O05 109.493 3.00 +SF0 O03 P02 O06 109.493 3.00 +SF0 O04 P02 O05 108.942 3.00 +SF0 O04 P02 O06 108.942 3.00 +SF0 O05 P02 O06 118.304 1.50 +SF0 N20 RH01 N22 90.0 5.0 +SF0 N20 RH01 N19 90.0 5.0 +SF0 N20 RH01 N17 180.0 5.0 +SF0 N22 RH01 N19 180.0 5.0 +SF0 N22 RH01 N17 90.0 5.0 +SF0 N19 RH01 N17 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SF0 sp3_sp3_5 N18 C30 C34 O07 60.000 10.0 3 +SF0 sp2_sp3_40 C33 N18 C30 C34 150.000 20.0 6 +SF0 sp3_sp3_85 C34 C30 O08 C41 180.000 10.0 3 +SF0 sp2_sp2_43 C38 C40 C43 C46 180.000 5.0 2 +SF0 sp2_sp2_46 N17 C40 C43 C74 180.000 5.0 2 +SF0 sp2_sp2_1 C38 C40 N17 C32 0.000 5.0 1 +SF0 sp3_sp3_139 C37 C41 C44 O09 180.000 10.0 3 +SF0 sp3_sp3_29 C44 C41 O08 C30 180.000 10.0 3 +SF0 const_21 C39 C42 C45 C47 0.000 0.0 1 +SF0 const_24 C55 C42 C45 C57 0.000 0.0 1 +SF0 sp2_sp3_49 C39 C42 C55 H551 150.000 20.0 6 +SF0 sp2_sp2_47 C74 C43 C46 C48 180.000 5.0 2 +SF0 sp2_sp2_50 C40 C43 C46 N19 180.000 5.0 2 +SF0 sp2_sp3_55 C40 C43 C74 H742 0.000 20.0 6 +SF0 sp3_sp3_148 C41 C44 O09 H091 180.000 10.0 3 +SF0 const_25 C42 C45 C47 C50 0.000 0.0 1 +SF0 const_28 C57 C45 C47 H471 0.000 0.0 1 +SF0 sp2_sp3_61 C42 C45 C57 H572 150.000 20.0 6 +SF0 sp2_sp3_11 C43 C46 C48 C49 -60.000 20.0 6 +SF0 sp2_sp2_51 C48 C46 N19 C53 0.000 5.0 1 +SF0 const_29 C45 C47 C50 C52 0.000 0.0 1 +SF0 const_32 H471 C47 C50 N18 0.000 0.0 1 +SF0 sp3_sp3_157 C75 C48 C49 H491 -60.000 10.0 3 +SF0 sp3_sp3_53 C49 C48 C51 C77 -60.000 10.0 3 +SF0 sp3_sp3_163 C49 C48 C75 C76 60.000 10.0 3 +SF0 sp3_sp3_88 H312 C31 C32 C35 180.000 10.0 3 +SF0 const_11 C47 C50 C52 C39 0.000 0.0 1 +SF0 const_14 N18 C50 C52 N21 0.000 0.0 1 +SF0 const_sp2_sp2_7 C52 C50 N18 C33 0.000 0.0 1 +SF0 const_10 C47 C50 N18 C30 0.000 0.0 1 +SF0 sp2_sp3_17 C54 C53 C51 C77 -60.000 20.0 6 +SF0 sp3_sp3_169 C48 C51 C77 C78 180.000 10.0 3 +SF0 const_15 C50 C52 N21 C33 0.000 0.0 1 +SF0 sp2_sp2_53 C51 C53 C54 C56 180.000 5.0 2 +SF0 sp2_sp2_56 N19 C53 C54 H541 180.000 5.0 2 +SF0 sp2_sp2_33 C51 C53 N19 C46 0.000 5.0 1 +SF0 sp2_sp2_57 C53 C54 C56 C58 180.000 5.0 2 +SF0 sp2_sp2_60 H541 C54 C56 N20 180.000 5.0 2 +SF0 sp2_sp3_24 C54 C56 C58 C59 60.000 20.0 6 +SF0 sp2_sp2_61 C58 C56 N20 C62 0.000 5.0 1 +SF0 sp3_sp3_184 C60 C58 C59 H592 -60.000 10.0 3 +SF0 sp3_sp3_193 C59 C58 C60 H603 -60.000 10.0 3 +SF0 sp3_sp3_62 C59 C58 C61 C80 -60.000 10.0 3 +SF0 sp3_sp3_97 C31 C32 C68 C67 180.000 10.0 3 +SF0 sp3_sp3_35 C31 C32 C35 C36 60.000 10.0 3 +SF0 sp2_sp3_47 C40 N17 C32 C31 120.000 20.0 6 +SF0 sp2_sp3_29 C63 C62 C61 C80 -60.000 20.0 6 +SF0 sp3_sp3_196 C58 C61 C80 C81 180.000 10.0 3 +SF0 sp2_sp2_63 C61 C62 C63 C64 180.000 5.0 2 +SF0 sp2_sp2_66 N20 C62 C63 C83 180.000 5.0 2 +SF0 sp2_sp2_35 C61 C62 N20 C56 0.000 5.0 1 +SF0 sp2_sp2_67 C83 C63 C64 C65 180.000 5.0 2 +SF0 sp2_sp2_70 C62 C63 C64 N22 180.000 5.0 2 +SF0 sp2_sp3_67 C62 C63 C83 H832 0.000 20.0 6 +SF0 sp2_sp3_35 C63 C64 C65 C66 -60.000 20.0 6 +SF0 sp2_sp2_71 C65 C64 N22 C68 0.000 5.0 1 +SF0 sp3_sp3_211 C84 C65 C66 H661 -60.000 10.0 3 +SF0 sp3_sp3_71 C66 C65 C67 C90 -60.000 10.0 3 +SF0 sp3_sp3_217 C66 C65 C84 C85 60.000 10.0 3 +SF0 sp3_sp3_80 C90 C67 C68 C32 60.000 10.0 3 +SF0 sp3_sp3_223 C65 C67 C90 C91 180.000 10.0 3 +SF0 sp2_sp3_38 C64 N22 C68 C32 120.000 20.0 6 +SF0 sp2_sp3_74 N23 C70 C69 C35 120.000 20.0 6 +SF0 const_sp2_sp2_3 N21 C33 N18 C50 0.000 0.0 1 +SF0 const_sp2_sp2_6 H331 C33 N18 C30 0.000 0.0 1 +SF0 const_37 N18 C33 N21 C52 0.000 0.0 1 +SF0 sp2_sp2_73 C69 C70 N23 H232 180.000 5.0 2 +SF0 sp2_sp2_76 O10 C70 N23 H231 180.000 5.0 2 +SF0 sp3_sp3_232 C38 C71 C72 C73 180.000 10.0 3 +SF0 sp2_sp3_80 N24 C73 C72 C71 120.000 20.0 6 +SF0 sp2_sp2_77 C72 C73 N24 H242 180.000 5.0 2 +SF0 sp2_sp2_80 O11 C73 N24 H241 180.000 5.0 2 +SF0 sp2_sp3_86 N25 C76 C75 C48 120.000 20.0 6 +SF0 sp2_sp2_81 C75 C76 N25 H252 180.000 5.0 2 +SF0 sp2_sp2_84 O12 C76 N25 H251 180.000 5.0 2 +SF0 sp3_sp3_241 C51 C77 C78 C79 180.000 10.0 3 +SF0 sp2_sp3_92 N26 C79 C78 C77 120.000 20.0 6 +SF0 sp2_sp2_85 C78 C79 N26 H262 180.000 5.0 2 +SF0 sp2_sp2_88 O13 C79 N26 H261 180.000 5.0 2 +SF0 sp3_sp3_14 O07 C34 C37 O03 -60.000 10.0 3 +SF0 sp3_sp3_106 C30 C34 O07 H071 180.000 10.0 3 +SF0 sp3_sp3_250 C61 C80 C81 C82 180.000 10.0 3 +SF0 sp2_sp3_98 N27 C82 C81 C80 120.000 20.0 6 +SF0 sp2_sp2_89 C81 C82 N27 H271 180.000 5.0 2 +SF0 sp2_sp2_92 O14 C82 N27 H272 180.000 5.0 2 +SF0 sp3_sp3_259 C65 C84 C85 C86 180.000 10.0 3 +SF0 sp2_sp3_104 N28 C86 C85 C84 120.000 20.0 6 +SF0 sp2_sp2_93 C85 C86 N28 C87 180.000 5.0 2 +SF0 sp2_sp2_96 O15 C86 N28 H281 180.000 5.0 2 +SF0 sp3_sp3_268 N28 C87 C88 C89 180.000 10.0 3 +SF0 sp2_sp3_110 C86 N28 C87 C88 120.000 20.0 6 +SF0 sp3_sp3_277 C87 C88 C89 H893 180.000 10.0 3 +SF0 sp3_sp3_286 C87 C88 O04 P02 180.000 10.0 3 +SF0 sp3_sp3_121 C36 C35 C69 C70 60.000 10.0 3 +SF0 sp3_sp3_115 C69 C35 C36 H361 -60.000 10.0 3 +SF0 sp3_sp3_44 C36 C35 C38 C71 -60.000 10.0 3 +SF0 sp2_sp3_116 N29 C91 C90 C67 120.000 20.0 6 +SF0 sp2_sp2_97 C90 C91 N29 H291 180.000 5.0 2 +SF0 sp2_sp2_100 O16 C91 N29 H292 180.000 5.0 2 +SF0 sp3_sp3_290 C37 O03 P02 O04 -60.000 10.0 3 +SF0 sp3_sp3_292 C88 O04 P02 O03 180.000 10.0 3 +SF0 sp3_sp3_23 O03 C37 C41 C44 60.000 10.0 3 +SF0 sp3_sp3_127 C34 C37 O03 P02 180.000 10.0 3 +SF0 sp2_sp3_5 C43 C40 C38 C71 -60.000 20.0 6 +SF0 sp3_sp3_130 C35 C38 C71 C72 180.000 10.0 3 +SF0 const_17 C52 C39 C42 C45 0.000 0.0 1 +SF0 const_20 H391 C39 C42 C55 0.000 0.0 1 +SF0 const_39 C42 C39 C52 C50 0.000 0.0 1 +SF0 const_42 H391 C39 C52 N21 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SF0 chir_1 C30 O08 N18 C34 positive +SF0 chir_2 C32 N17 C68 C35 negative +SF0 chir_3 C34 O07 C30 C37 negative +SF0 chir_4 C35 C32 C38 C69 positive +SF0 chir_5 C37 O03 C41 C34 positive +SF0 chir_6 C38 C40 C35 C71 positive +SF0 chir_7 C41 O08 C37 C44 negative +SF0 chir_8 C48 C46 C51 C75 positive +SF0 chir_9 C51 C53 C48 C77 positive +SF0 chir_10 C61 C62 C58 C80 positive +SF0 chir_11 C65 C64 C67 C84 negative +SF0 chir_12 C67 C68 C65 C90 negative +SF0 chir_13 C68 N22 C32 C67 negative +SF0 chir_14 C88 O04 C87 C89 negative +SF0 chir_15 P02 O03 O04 O06 both +SF0 chir_16 C58 C56 C61 C59 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SF0 plan-1 C39 0.020 +SF0 plan-1 C42 0.020 +SF0 plan-1 C45 0.020 +SF0 plan-1 C47 0.020 +SF0 plan-1 C50 0.020 +SF0 plan-1 C52 0.020 +SF0 plan-1 C55 0.020 +SF0 plan-1 C57 0.020 +SF0 plan-1 H391 0.020 +SF0 plan-1 H471 0.020 +SF0 plan-1 N18 0.020 +SF0 plan-1 N21 0.020 +SF0 plan-2 C30 0.020 +SF0 plan-2 C33 0.020 +SF0 plan-2 C39 0.020 +SF0 plan-2 C47 0.020 +SF0 plan-2 C50 0.020 +SF0 plan-2 C52 0.020 +SF0 plan-2 H331 0.020 +SF0 plan-2 N18 0.020 +SF0 plan-2 N21 0.020 +SF0 plan-3 C38 0.020 +SF0 plan-3 C40 0.020 +SF0 plan-3 C43 0.020 +SF0 plan-3 N17 0.020 +SF0 plan-4 C40 0.020 +SF0 plan-4 C43 0.020 +SF0 plan-4 C46 0.020 +SF0 plan-4 C74 0.020 +SF0 plan-5 C43 0.020 +SF0 plan-5 C46 0.020 +SF0 plan-5 C48 0.020 +SF0 plan-5 N19 0.020 +SF0 plan-6 C51 0.020 +SF0 plan-6 C53 0.020 +SF0 plan-6 C54 0.020 +SF0 plan-6 N19 0.020 +SF0 plan-7 C53 0.020 +SF0 plan-7 C54 0.020 +SF0 plan-7 C56 0.020 +SF0 plan-7 H541 0.020 +SF0 plan-8 C54 0.020 +SF0 plan-8 C56 0.020 +SF0 plan-8 C58 0.020 +SF0 plan-8 N20 0.020 +SF0 plan-9 C61 0.020 +SF0 plan-9 C62 0.020 +SF0 plan-9 C63 0.020 +SF0 plan-9 N20 0.020 +SF0 plan-10 C62 0.020 +SF0 plan-10 C63 0.020 +SF0 plan-10 C64 0.020 +SF0 plan-10 C83 0.020 +SF0 plan-11 C63 0.020 +SF0 plan-11 C64 0.020 +SF0 plan-11 C65 0.020 +SF0 plan-11 N22 0.020 +SF0 plan-12 C69 0.020 +SF0 plan-12 C70 0.020 +SF0 plan-12 N23 0.020 +SF0 plan-12 O10 0.020 +SF0 plan-13 C72 0.020 +SF0 plan-13 C73 0.020 +SF0 plan-13 N24 0.020 +SF0 plan-13 O11 0.020 +SF0 plan-14 C75 0.020 +SF0 plan-14 C76 0.020 +SF0 plan-14 N25 0.020 +SF0 plan-14 O12 0.020 +SF0 plan-15 C78 0.020 +SF0 plan-15 C79 0.020 +SF0 plan-15 N26 0.020 +SF0 plan-15 O13 0.020 +SF0 plan-16 C81 0.020 +SF0 plan-16 C82 0.020 +SF0 plan-16 N27 0.020 +SF0 plan-16 O14 0.020 +SF0 plan-17 C85 0.020 +SF0 plan-17 C86 0.020 +SF0 plan-17 N28 0.020 +SF0 plan-17 O15 0.020 +SF0 plan-18 C90 0.020 +SF0 plan-18 C91 0.020 +SF0 plan-18 N29 0.020 +SF0 plan-18 O16 0.020 +SF0 plan-19 C70 0.020 +SF0 plan-19 H231 0.020 +SF0 plan-19 H232 0.020 +SF0 plan-19 N23 0.020 +SF0 plan-20 C73 0.020 +SF0 plan-20 H241 0.020 +SF0 plan-20 H242 0.020 +SF0 plan-20 N24 0.020 +SF0 plan-21 C76 0.020 +SF0 plan-21 H251 0.020 +SF0 plan-21 H252 0.020 +SF0 plan-21 N25 0.020 +SF0 plan-22 C79 0.020 +SF0 plan-22 H261 0.020 +SF0 plan-22 H262 0.020 +SF0 plan-22 N26 0.020 +SF0 plan-23 C82 0.020 +SF0 plan-23 H271 0.020 +SF0 plan-23 H272 0.020 +SF0 plan-23 N27 0.020 +SF0 plan-24 C86 0.020 +SF0 plan-24 C87 0.020 +SF0 plan-24 H281 0.020 +SF0 plan-24 N28 0.020 +SF0 plan-25 C91 0.020 +SF0 plan-25 H291 0.020 +SF0 plan-25 H292 0.020 +SF0 plan-25 N29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SF0 ring-1 C30 NO +SF0 ring-1 C34 NO +SF0 ring-1 C37 NO +SF0 ring-1 C41 NO +SF0 ring-1 O08 NO +SF0 ring-2 C32 NO +SF0 ring-2 C35 NO +SF0 ring-2 C38 NO +SF0 ring-2 C40 NO +SF0 ring-2 N17 NO +SF0 ring-3 C39 YES +SF0 ring-3 C42 YES +SF0 ring-3 C45 YES +SF0 ring-3 C47 YES +SF0 ring-3 C50 YES +SF0 ring-3 C52 YES +SF0 ring-4 C46 NO +SF0 ring-4 C48 NO +SF0 ring-4 C51 NO +SF0 ring-4 C53 NO +SF0 ring-4 N19 NO +SF0 ring-5 C33 YES +SF0 ring-5 C50 YES +SF0 ring-5 C52 YES +SF0 ring-5 N18 YES +SF0 ring-5 N21 YES +SF0 ring-6 C56 NO +SF0 ring-6 C58 NO +SF0 ring-6 C61 NO +SF0 ring-6 C62 NO +SF0 ring-6 N20 NO +SF0 ring-7 C64 NO +SF0 ring-7 C65 NO +SF0 ring-7 C67 NO +SF0 ring-7 C68 NO +SF0 ring-7 N22 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SF0 acedrg 290 "dictionary generator" +SF0 acedrg_database 12 "data source" +SF0 rdkit 2019.09.1 "Chemoinformatics tool" +SF0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SF0 servalcat 0.4.62 'optimization tool' diff --git a/s/SF3.cif b/s/SF3.cif index dc9f121d51..c483bf77ff 100644 --- a/s/SF3.cif +++ b/s/SF3.cif @@ -7,65 +7,237 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SF3 SF3 'FE4-S3 CLUSTER ' NON-POLYMER 9 7 . +SF3 SF3 sf3 NON-POLYMER 1 1 '.' data_comp_SF3 +_chem_comp.id SF3 +_chem_comp.name "FE4-S3 CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 S3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2002-12-23 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces FS3 +_chem_comp.formula_weight 319.575 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code SF3 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1OA0 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -SF3 FE7 FE FE 0.000 2.881 -1.357 0.385 -SF3 S2 S ST 0.000 1.788 0.518 0.088 -SF3 HS2 H H 0.000 2.160 0.549 -1.088 -SF3 FE4 FE FE 0.000 0.579 2.318 -0.247 -SF3 S3 S ST 0.000 -1.151 1.078 0.285 -SF3 HS3 H H 0.000 -1.636 1.271 -0.832 -SF3 FE3 FE FE 0.000 -2.723 -0.389 0.719 -SF3 FE1 FE FE 0.000 0.006 -0.614 -0.505 -SF3 S1 S S2 0.000 -1.933 -1.523 -0.984 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -SF3 FE7 n/a S2 START -SF3 S2 FE7 FE4 . -SF3 HS2 S2 . . -SF3 FE4 S2 S3 . -SF3 S3 FE4 FE1 . -SF3 HS3 S3 . . -SF3 FE3 S3 . . -SF3 FE1 S3 S1 . -SF3 S1 FE1 . END -SF3 FE1 S2 . ADD -SF3 FE3 S1 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +SF3 FE1 FE1 FE FE 0 0 N N N N N N 48.514 33.890 38.987 FE1 SF3 1 +SF3 FE3 FE3 FE FE 0 0 N N N N N N 50.404 31.888 39.086 FE3 SF3 2 +SF3 FE4 FE4 FE FE 0 0 N N N N N N 50.671 35.529 38.114 FE4 SF3 3 +SF3 FE7 FE7 FE FE 0 0 N N N N N N 47.784 34.962 35.236 FE7 SF3 4 +SF3 S1 S1 S S 0 1 N N N N N N 48.385 31.738 38.178 S1 SF3 5 +SF3 S2 S2 S S 0 1 N N N N N N 48.421 35.618 37.403 S2 SF3 6 +SF3 S3 S3 S S 0 1 N N N N N N 50.686 33.952 39.841 S3 SF3 7 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SF3 S1 FE1 single 2.235 0.020 2.235 0.020 -SF3 FE1 S2 single 2.135 0.020 2.135 0.020 -SF3 FE1 S3 single 2.135 0.020 2.135 0.020 -SF3 FE3 S1 single 2.235 0.020 2.235 0.020 -SF3 FE3 S3 single 2.135 0.020 2.135 0.020 -SF3 FE4 S2 single 2.135 0.020 2.135 0.020 -SF3 S3 FE4 single 2.135 0.020 2.135 0.020 -SF3 S2 FE7 single 2.135 0.020 2.135 0.020 -SF3 HS2 S2 single 1.338 0.010 1.171 0.208 -SF3 HS3 S3 single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +SF3 FE1 S1 SING N N 1 2.27 0.04 2.27 0.04 +SF3 FE1 S2 SING N N 2 2.28 0.04 2.28 0.04 +SF3 FE1 S3 SING N N 3 2.27 0.04 2.27 0.04 +SF3 FE3 S1 SING N N 4 2.27 0.04 2.27 0.04 +SF3 FE3 S3 SING N N 5 2.27 0.04 2.27 0.04 +SF3 FE4 S2 SING N N 6 2.28 0.04 2.28 0.04 +SF3 FE4 S3 SING N N 7 2.28 0.04 2.28 0.04 +SF3 FE7 S2 SING N N 8 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +SF3 InChI InChI 1.06 InChI=1S/4Fe.3S +SF3 InChIKey InChI 1.06 QQACTBFBZNWJMV-UHFFFAOYSA-N +SF3 SMILES_CANONICAL CACTVS 3.385 "[Fe]S[Fe]S[Fe]S[Fe]" +SF3 SMILES CACTVS 3.385 "[Fe]S[Fe]S[Fe]S[Fe]" +SF3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe][S@@]2[Fe]1[S@@]([Fe]2)[Fe] +SF3 SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]1[S]([Fe]2)[Fe] + +_pdbx_chem_comp_identifier.comp_id SF3 +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 2.0.7 +_pdbx_chem_comp_identifier.identifier +"[(1~{S},3~{R})-1$l^{3},3$l^{3},5-trithia-2$l^{2},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-3-yl]iron" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +SF3 'Create component' 2002-12-23 EBI +SF3 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +SF3 FE1 Fe 0.365 0.492 1 +SF3 FE3 Fe 1.867 -1.007 2 +SF3 FE4 Fe -1.133 -1.010 3 +SF3 FE7 Fe -2.196 1.550 4 +SF3 S1 S 1.865 0.493 5 +SF3 S2 S -1.135 0.490 6 +SF3 S3 S 0.367 -1.008 7 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +SF3 FE1 S1 SINGLE NONE 1 +SF3 FE1 S2 SINGLE NONE 2 +SF3 FE1 S3 SINGLE NONE 3 +SF3 FE3 S1 SINGLE NONE 4 +SF3 FE3 S3 SINGLE NONE 5 +SF3 FE4 S2 SINGLE NONE 6 +SF3 FE4 S3 SINGLE NONE 7 +SF3 FE7 S2 SINGLE NONE 8 + +_pdbe_chem_comp_substructure.comp_id SF3 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe][SH][Fe]12' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.HS.2S/h;;;1H;;' +_pdbe_chem_comp_substructure.substructure_inchikeys WXVHSSIEAWUYFF-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +SF3 FE1 S1 1 +SF3 FE3 S1 1 +SF3 FE4 S1 1 +SF3 S1 S1 1 +SF3 S2 S1 1 +SF3 S3 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id SF3 +_pdbe_chem_comp_rdkit_properties.exactmw 319.656 +_pdbe_chem_comp_rdkit_properties.amw 319.581 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 2 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 70.326 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.935 +_pdbe_chem_comp_rdkit_properties.CrippenMR 22.773 +_pdbe_chem_comp_rdkit_properties.chi0v 9.505 +_pdbe_chem_comp_rdkit_properties.chi1v 14.283 +_pdbe_chem_comp_rdkit_properties.chi2v 54.187 +_pdbe_chem_comp_rdkit_properties.chi3v 54.187 +_pdbe_chem_comp_rdkit_properties.chi4v 72.360 +_pdbe_chem_comp_rdkit_properties.chi0n 2.639 +_pdbe_chem_comp_rdkit_properties.chi1n 1.155 +_pdbe_chem_comp_rdkit_properties.chi2n 0.354 +_pdbe_chem_comp_rdkit_properties.chi3n 0.354 +_pdbe_chem_comp_rdkit_properties.chi4n 0.158 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.128 +_pdbe_chem_comp_rdkit_properties.kappa1 6.815 +_pdbe_chem_comp_rdkit_properties.kappa2 2.635 +_pdbe_chem_comp_rdkit_properties.kappa3 1.145 +_pdbe_chem_comp_rdkit_properties.Phi 2.565 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +SF3 UniChem PDBe F4S +SF3 UniChem PDBe SF3 +SF3 UniChem PDBe VV2 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +SF3 FE1 -0.156 0.546 1.212 ETKDGv3 1 +SF3 FE3 -2.455 -0.548 0.356 ETKDGv3 2 +SF3 FE4 0.231 -0.455 -1.283 ETKDGv3 3 +SF3 FE7 2.590 0.399 0.313 ETKDGv3 4 +SF3 S1 -0.504 1.454 -0.717 ETKDGv3 5 +SF3 S2 0.993 -0.907 -0.571 ETKDGv3 6 +SF3 S3 -0.699 -0.490 0.690 ETKDGv3 7 loop_ _chem_comp_angle.comp_id @@ -74,50 +246,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SF3 FE7 S2 HS2 109.500 3.000 -SF3 FE7 S2 FE4 109.500 3.000 -SF3 FE7 S2 FE1 109.500 3.000 -SF3 HS2 S2 FE4 109.500 3.000 -SF3 HS2 S2 FE1 109.500 3.000 -SF3 FE4 S2 FE1 109.500 3.000 -SF3 S2 FE4 S3 90.000 3.000 -SF3 FE4 S3 HS3 109.500 3.000 -SF3 FE4 S3 FE3 109.500 3.000 -SF3 FE4 S3 FE1 109.500 3.000 -SF3 HS3 S3 FE3 109.500 3.000 -SF3 HS3 S3 FE1 109.500 3.000 -SF3 FE3 S3 FE1 109.500 3.000 -SF3 S3 FE3 S1 90.000 3.000 -SF3 S3 FE1 S1 90.000 3.000 -SF3 S3 FE1 S2 90.000 3.000 -SF3 S1 FE1 S2 180.000 3.000 -SF3 FE1 S1 FE3 86.251 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -SF3 var_1 FE1 S2 FE4 S3 0.000 20.000 1 -SF3 var_2 FE3 S3 FE4 S2 0.000 20.000 1 -SF3 var_3 FE4 S3 FE3 S1 0.000 20.000 1 -SF3 var_4 FE1 S1 FE3 S3 0.000 20.000 1 -SF3 var_5 FE4 S3 FE1 S1 -151.327 20.000 1 -SF3 var_6 S3 FE1 S2 FE7 151.081 20.000 1 -SF3 var_7 S3 FE1 S1 FE3 -28.893 20.000 1 +SF3 S3 FE1 S1 109.495 7.609 +SF3 S3 FE1 S2 109.495 7.609 +SF3 S1 FE1 S2 109.495 7.609 +SF3 S3 FE3 S1 109.495 7.609 +SF3 S3 FE4 S2 109.495 7.609 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -SF3 chir_01 FE3 S3 . S1 cross1 -SF3 chir_02 FE4 S2 . S3 cross1 +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SF3 servalcat 0.4.62 'optimization tool' diff --git a/s/SF4.cif b/s/SF4.cif index f23327516d..afa0938350 100644 --- a/s/SF4.cif +++ b/s/SF4.cif @@ -7,48 +7,244 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SF4 SF4 'IRON/SULFUR CLUSTER ' NON-POLYMER 12 8 . +SF4 SF4 sf4 NON-POLYMER 1 1 '.' data_comp_SF4 +_chem_comp.id SF4 +_chem_comp.name "IRON/SULFUR CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces FS4 +_chem_comp.formula_weight 351.640 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code SF4 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code ? +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site EBI + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -SF4 S4 S ST 0.000 -1.225 -0.162 -0.032 -SF4 FE1 FE FE 0.000 -2.634 0.715 1.444 -SF4 FE3 FE FE 0.000 -2.517 0.454 -1.732 -SF4 FE2 FE FE 0.000 -2.221 -2.144 0.094 -SF4 S3 S ST 0.000 -3.670 -1.249 1.520 -SF4 FE4 FE FE 0.000 -5.037 -0.667 -0.132 -SF4 S2 S ST 0.000 -3.957 1.271 -0.251 -SF4 S1 S ST 0.000 -3.557 -1.503 -1.561 +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +SF4 FE1 FE1 FE FE 0 0 N N N N N N 40.971 -0.019 22.669 FE1 SF4 1 +SF4 FE2 FE2 FE FE 0 0 N N N N N N 39.556 2.319 22.804 FE2 SF4 2 +SF4 FE3 FE3 FE FE 0 0 N N N N N N 42.077 2.161 23.861 FE3 SF4 3 +SF4 FE4 FE4 FE FE 0 0 N N N N N N 41.784 2.135 21.145 FE4 SF4 4 +SF4 S1 S1 S S 0 1 N N N N N N 41.280 3.945 22.608 S1 SF4 5 +SF4 S2 S2 S S 0 1 N N N N N N 43.172 0.784 22.346 S2 SF4 6 +SF4 S3 S3 S S 0 1 N N N N N N 39.722 0.875 20.827 S3 SF4 7 +SF4 S4 S4 S S 0 1 N N N N N N 40.141 1.060 24.575 S4 SF4 8 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SF4 FE1 S2 single 2.280 0.030 2.280 0.030 -SF4 FE1 S3 single 2.280 0.030 2.280 0.030 -SF4 FE1 S4 single 2.280 0.030 2.280 0.030 -SF4 FE2 S1 single 2.280 0.030 2.280 0.030 -SF4 S3 FE2 single 2.280 0.030 2.280 0.030 -SF4 FE2 S4 single 2.280 0.030 2.280 0.030 -SF4 FE3 S1 single 2.280 0.030 2.280 0.030 -SF4 FE3 S2 single 2.280 0.030 2.280 0.030 -SF4 FE3 S4 single 2.280 0.030 2.280 0.030 -SF4 S1 FE4 single 2.280 0.030 2.280 0.030 -SF4 S2 FE4 single 2.280 0.030 2.280 0.030 -SF4 FE4 S3 single 2.280 0.030 2.280 0.030 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +SF4 FE1 S2 SING N N 1 2.27 0.04 2.27 0.04 +SF4 FE1 S3 SING N N 2 2.28 0.04 2.28 0.04 +SF4 FE1 S4 SING N N 3 2.27 0.04 2.27 0.04 +SF4 FE2 S1 SING N N 4 2.27 0.04 2.27 0.04 +SF4 FE2 S3 SING N N 5 2.27 0.04 2.27 0.04 +SF4 FE2 S4 SING N N 6 2.28 0.04 2.28 0.04 +SF4 FE3 S1 SING N N 7 2.27 0.04 2.27 0.04 +SF4 FE3 S2 SING N N 8 2.27 0.04 2.27 0.04 +SF4 FE3 S4 SING N N 9 2.28 0.04 2.28 0.04 +SF4 FE4 S1 SING N N 10 2.28 0.04 2.28 0.04 +SF4 FE4 S2 SING N N 11 2.27 0.04 2.27 0.04 +SF4 FE4 S3 SING N N 12 2.27 0.04 2.27 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +SF4 InChI InChI 1.06 InChI=1S/4Fe.4S +SF4 InChIKey InChI 1.06 LJBDFODJNLIPKO-UHFFFAOYSA-N +SF4 SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2 +SF4 SMILES CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2 +SF4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45" +SF4 SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +SF4 'Create component' 1999-07-08 EBI +SF4 'Modify descriptor' 2023-09-23 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +SF4 FE1 Fe 0.000 0.000 1 +SF4 FE2 Fe 0.394 2.138 2 +SF4 FE3 Fe 1.894 0.638 3 +SF4 FE4 Fe 1.500 1.500 4 +SF4 S1 S 1.894 2.138 5 +SF4 S2 S 1.500 0.000 6 +SF4 S3 S 0.000 1.500 7 +SF4 S4 S 0.394 0.638 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +SF4 FE1 S2 SINGLE NONE 1 +SF4 FE1 S3 SINGLE NONE 2 +SF4 FE1 S4 SINGLE NONE 3 +SF4 FE2 S1 SINGLE NONE 4 +SF4 FE2 S3 SINGLE NONE 5 +SF4 FE2 S4 SINGLE NONE 6 +SF4 FE3 S1 SINGLE NONE 7 +SF4 FE3 S2 SINGLE NONE 8 +SF4 FE3 S4 SINGLE NONE 9 +SF4 FE4 S1 SINGLE NONE 10 +SF4 FE4 S2 SINGLE NONE 11 +SF4 FE4 S3 SINGLE NONE 12 + +_pdbe_chem_comp_substructure.comp_id SF4 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles '[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.4S +_pdbe_chem_comp_substructure.substructure_inchikeys LJBDFODJNLIPKO-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +SF4 FE1 S1 1 +SF4 FE2 S1 1 +SF4 FE3 S1 1 +SF4 FE4 S1 1 +SF4 S1 S1 1 +SF4 S2 S1 1 +SF4 S3 S1 1 +SF4 S4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id SF4 +_pdbe_chem_comp_rdkit_properties.exactmw 351.628 +_pdbe_chem_comp_rdkit_properties.amw 351.648 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 65.017 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.583 +_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 +_pdbe_chem_comp_rdkit_properties.chi0v 10.730 +_pdbe_chem_comp_rdkit_properties.chi1v 21.424 +_pdbe_chem_comp_rdkit_properties.chi2v 153.000 +_pdbe_chem_comp_rdkit_properties.chi3v 153.000 +_pdbe_chem_comp_rdkit_properties.chi4v 326.940 +_pdbe_chem_comp_rdkit_properties.chi0n 3.047 +_pdbe_chem_comp_rdkit_properties.chi1n 1.732 +_pdbe_chem_comp_rdkit_properties.chi2n 1.000 +_pdbe_chem_comp_rdkit_properties.chi3n 1.000 +_pdbe_chem_comp_rdkit_properties.chi4n 0.696 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.478 +_pdbe_chem_comp_rdkit_properties.kappa1 5.260 +_pdbe_chem_comp_rdkit_properties.kappa2 1.247 +_pdbe_chem_comp_rdkit_properties.kappa3 0.257 +_pdbe_chem_comp_rdkit_properties.Phi 0.820 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +SF4 UniChem PDBe 9S8 +SF4 UniChem PDBe ER2 +SF4 UniChem PDBe SF4 +SF4 UniChem ChEBI 33725 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +SF4 FE1 0.800 0.321 1.362 ETKDGv3 1 +SF4 FE2 -0.471 -1.549 -0.224 ETKDGv3 2 +SF4 FE3 -1.741 0.730 0.520 ETKDGv3 3 +SF4 FE4 0.344 0.871 -1.231 ETKDGv3 4 +SF4 S1 -0.750 -0.431 -1.380 ETKDGv3 5 +SF4 S2 0.259 1.541 0.165 ETKDGv3 6 +SF4 S3 1.778 -0.569 -0.496 ETKDGv3 7 +SF4 S4 -0.218 -0.914 1.283 ETKDGv3 8 loop_ _chem_comp_angle.comp_id @@ -57,40 +253,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SF4 FE1 S4 FE3 73.700 1.500 -SF4 FE1 S4 FE2 73.700 1.500 -SF4 FE3 S4 FE2 73.700 1.500 -SF4 S4 FE1 S2 104.100 1.500 -SF4 S4 FE1 S3 104.100 1.500 -SF4 S2 FE1 S3 104.100 1.500 -SF4 S4 FE3 S1 104.100 1.500 -SF4 S4 FE3 S2 104.100 1.500 -SF4 S1 FE3 S2 104.100 1.500 -SF4 S4 FE2 S3 104.100 1.500 -SF4 S4 FE2 S1 104.100 1.500 -SF4 S3 FE2 S1 104.100 1.500 -SF4 FE2 S3 FE4 73.700 1.500 -SF4 FE2 S3 FE1 73.700 1.500 -SF4 FE4 S3 FE1 73.700 1.500 -SF4 S3 FE4 S2 104.100 1.500 -SF4 S3 FE4 S1 104.100 1.500 -SF4 S2 FE4 S1 104.100 1.500 -SF4 FE4 S2 FE1 73.700 1.500 -SF4 FE4 S2 FE3 73.700 1.500 -SF4 FE1 S2 FE3 73.700 1.500 -SF4 FE4 S1 FE2 73.700 1.500 -SF4 FE4 S1 FE3 73.700 1.500 -SF4 FE2 S1 FE3 73.700 1.500 +SF4 S3 FE1 S4 109.495 7.609 +SF4 S3 FE1 S2 109.495 7.609 +SF4 S4 FE1 S2 109.495 7.609 +SF4 S3 FE2 S1 109.495 7.609 +SF4 S3 FE2 S4 109.495 7.609 +SF4 S1 FE2 S4 109.495 7.609 +SF4 S1 FE3 S4 109.495 7.609 +SF4 S1 FE3 S2 109.495 7.609 +SF4 S4 FE3 S2 109.495 7.609 +SF4 S3 FE4 S1 109.495 7.609 +SF4 S3 FE4 S2 109.495 7.609 +SF4 S1 FE4 S2 109.495 7.609 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -SF4 chir_01 FE1 S2 S3 S4 both -SF4 chir_02 FE2 S3 S4 S1 both -SF4 chir_03 FE3 S4 S1 S2 both -SF4 chir_04 FE4 S1 S2 S3 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SF4 servalcat 0.4.62 'optimization tool' diff --git a/s/SFS.cif b/s/SFS.cif new file mode 100644 index 0000000000..42aecb569b --- /dev/null +++ b/s/SFS.cif @@ -0,0 +1,269 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SFS SFS sfs NON-POLYMER 1 1 '.' + +data_comp_SFS +_chem_comp.id SFS +_chem_comp.name "Fe4-Se4 cluster" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 Se4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2014-10-09 +_chem_comp.pdbx_modified_date 2016-04-01 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 539.220 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code SFS +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 4WG9 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +SFS SE4 SE1 SE SE 0 0 N N N N N N -29.080 1.738 21.847 SE4 SFS 1 +SFS FE1 FE1 FE FE 0 0 N N N N N N -31.215 1.919 21.621 FE1 SFS 2 +SFS FE3 FE2 FE FE 0 0 N N N N N N -28.963 0.983 19.850 FE3 SFS 3 +SFS FE2 FE3 FE FE 0 0 N N N N N N -29.349 -0.247 22.569 FE2 SFS 4 +SFS SE3 SE2 SE SE 0 0 N N N N N N -31.493 -0.041 22.391 SE3 SFS 5 +SFS FE4 FE4 FE FE 0 0 N N N N N N -31.376 -0.774 20.394 FE4 SFS 6 +SFS SE2 SE3 SE SE 0 0 N N N N N N -31.114 1.202 19.632 SE2 SFS 7 +SFS SE1 SE4 SE SE 0 0 N N N N N N -29.241 -1.001 20.579 SE1 SFS 8 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +SFS SE4 FE1 SING N N 1 2.45 0.05 2.45 0.05 +SFS SE4 FE3 SING N N 2 2.45 0.05 2.45 0.05 +SFS SE4 FE2 SING N N 3 2.45 0.05 2.45 0.05 +SFS FE1 SE3 SING N N 4 2.45 0.05 2.45 0.05 +SFS FE1 SE2 SING N N 5 2.45 0.05 2.45 0.05 +SFS FE3 SE2 SING N N 6 2.45 0.05 2.45 0.05 +SFS FE3 SE1 SING N N 7 2.45 0.05 2.45 0.05 +SFS FE2 SE3 SING N N 8 2.45 0.05 2.45 0.05 +SFS FE2 SE1 SING N N 9 2.45 0.05 2.45 0.05 +SFS SE3 FE4 SING N N 10 2.61 0.07 2.61 0.07 +SFS FE4 SE2 SING N N 11 2.61 0.07 2.61 0.07 +SFS FE4 SE1 SING N N 12 2.61 0.07 2.61 0.07 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +SFS InChI InChI 1.03 InChI=1S/4Fe.4HSe/h;;;;4*1H +SFS InChIKey InChI 1.03 HSQOKLBIIKAQNG-UHFFFAOYSA-N +SFS SMILES_CANONICAL CACTVS 3.385 "[Fe]1[Se][Fe][Se]1.[Fe]2[Se][Fe][Se]2" +SFS SMILES CACTVS 3.385 "[Fe]1[Se][Fe][Se]1.[Fe]2[Se][Fe][Se]2" +SFS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[Fe]12[Se]3[Fe]4[Se]1[Fe]5[Se]2[Fe]3[Se]45" +SFS SMILES "OpenEye OEToolkits" 1.9.2 "[Fe]12[Se]3[Fe]4[Se]1[Fe]5[Se]2[Fe]3[Se]45" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +SFS 'Create component' 2014-10-09 RCSB +SFS 'Initial release' 2016-04-06 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +SFS SE4 Se 0.000 0.000 1 +SFS FE1 Fe 1.500 0.000 2 +SFS FE3 Fe 0.000 1.500 3 +SFS FE2 Fe 0.394 0.638 4 +SFS SE3 Se 1.894 0.638 5 +SFS FE4 Fe 1.894 2.138 6 +SFS SE2 Se 1.500 1.500 7 +SFS SE1 Se 0.394 2.138 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +SFS SE4 FE1 SINGLE NONE 1 +SFS SE4 FE3 SINGLE NONE 2 +SFS SE4 FE2 SINGLE NONE 3 +SFS FE1 SE3 SINGLE NONE 4 +SFS FE1 SE2 SINGLE NONE 5 +SFS FE3 SE2 SINGLE NONE 6 +SFS FE3 SE1 SINGLE NONE 7 +SFS FE2 SE3 SINGLE NONE 8 +SFS FE2 SE1 SINGLE NONE 9 +SFS SE3 FE4 SINGLE NONE 10 +SFS FE4 SE2 SINGLE NONE 11 +SFS FE4 SE1 SINGLE NONE 12 + +_pdbe_chem_comp_substructure.comp_id SFS +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles '[Fe]12[Se]3[Fe]4[Se]1[Fe]1[Se]2[Fe]3[Se]41' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.4Se +_pdbe_chem_comp_substructure.substructure_inchikeys UNSFOBCIVLZPNZ-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +SFS SE4 S1 1 +SFS FE1 S1 1 +SFS FE3 S1 1 +SFS FE2 S1 1 +SFS SE3 S1 1 +SFS FE4 S1 1 +SFS SE2 S1 1 +SFS SE1 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id SFS +_pdbe_chem_comp_rdkit_properties.exactmw 543.406 +_pdbe_chem_comp_rdkit_properties.amw 539.220 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 64.981 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.533 +_pdbe_chem_comp_rdkit_properties.CrippenMR 23.016 +_pdbe_chem_comp_rdkit_properties.chi0v 14.316 +_pdbe_chem_comp_rdkit_properties.chi1v 37.108 +_pdbe_chem_comp_rdkit_properties.chi2v 459.000 +_pdbe_chem_comp_rdkit_properties.chi3v 459.000 +_pdbe_chem_comp_rdkit_properties.chi4v 1289.466 +_pdbe_chem_comp_rdkit_properties.chi0n 3.047 +_pdbe_chem_comp_rdkit_properties.chi1n 1.732 +_pdbe_chem_comp_rdkit_properties.chi2n 1.000 +_pdbe_chem_comp_rdkit_properties.chi3n 1.000 +_pdbe_chem_comp_rdkit_properties.chi4n 0.696 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.156 +_pdbe_chem_comp_rdkit_properties.kappa1 5.796 +_pdbe_chem_comp_rdkit_properties.kappa2 1.451 +_pdbe_chem_comp_rdkit_properties.kappa3 0.313 +_pdbe_chem_comp_rdkit_properties.Phi 1.052 + +_pdbe_chem_comp_external_mappings.comp_id SFS +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id SFS + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +SFS SE4 0.530 -0.877 1.556 ETKDGv3 1 +SFS FE1 -0.175 -1.006 -1.324 ETKDGv3 2 +SFS FE3 -0.653 -0.226 1.290 ETKDGv3 3 +SFS FE2 1.855 0.232 0.080 ETKDGv3 4 +SFS SE3 0.806 -0.558 -1.163 ETKDGv3 5 +SFS FE4 -0.371 1.684 -0.726 ETKDGv3 6 +SFS SE2 -1.767 -0.793 -0.010 ETKDGv3 7 +SFS SE1 -0.226 1.543 0.297 ETKDGv3 8 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SFS SE3 FE1 SE2 109.471 5.0 +SFS SE3 FE1 SE4 109.471 5.0 +SFS SE2 FE1 SE4 109.471 5.0 +SFS SE3 FE2 SE1 109.471 5.0 +SFS SE3 FE2 SE4 109.471 5.0 +SFS SE1 FE2 SE4 109.471 5.0 +SFS SE2 FE3 SE1 109.471 5.0 +SFS SE2 FE3 SE4 109.471 5.0 +SFS SE1 FE3 SE4 109.471 5.0 +SFS SE3 FE4 SE2 90.0 5.0 +SFS SE3 FE4 SE1 90.0 5.0 +SFS SE2 FE4 SE1 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SFS servalcat 0.4.62 'optimization tool' diff --git a/s/SI0.cif b/s/SI0.cif index 644bc3a844..1868d43d4f 100644 --- a/s/SI0.cif +++ b/s/SI0.cif @@ -7,95 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SI0 SI0 '"[N-(2-{bis[2-(pyridin-2-yl-kappaN)e' NON-POLYMER 77 39 . +SI0 SI0 . NON-POLYMER 75 38 . data_comp_SI0 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SI0 O1 O O 0.000 14.209 29.402 -8.240 -SI0 C1 C C 0.000 15.505 29.364 -8.441 -SI0 N2 N NH1 0.000 16.012 29.164 -9.720 -SI0 H32 H H 0.000 15.450 29.078 -10.555 -SI0 N1 N NH1 0.000 16.508 29.547 -7.564 -SI0 H36 H H 0.000 16.371 29.758 -6.586 -SI0 C2 C CH1 0.000 17.802 29.407 -8.185 -SI0 H35 H H 0.000 18.411 30.315 -8.076 -SI0 C4 C CH1 0.000 17.475 29.096 -9.689 -SI0 H31 H H 0.000 17.890 29.892 -10.323 -SI0 C3 C CH2 0.000 18.537 28.153 -7.668 -SI0 H33 H H 0.000 18.337 28.002 -6.605 -SI0 H34 H H 0.000 19.614 28.248 -7.824 -SI0 S1 S S2 0.000 17.921 26.760 -8.594 -SI0 C5 C CH1 0.000 18.071 27.771 -10.097 -SI0 H30 H H 0.000 19.142 27.930 -10.288 -SI0 C6 C CH2 0.000 17.456 27.152 -11.363 -SI0 H28 H H 0.000 17.320 27.958 -12.087 -SI0 H29 H H 0.000 16.481 26.745 -11.086 -SI0 C7 C CH2 0.000 18.316 26.046 -11.984 -SI0 H26 H H 0.000 18.529 25.295 -11.220 -SI0 H27 H H 0.000 19.253 26.483 -12.334 -SI0 C8 C CH2 0.000 17.594 25.395 -13.148 -SI0 H24 H H 0.000 17.400 26.179 -13.882 -SI0 H25 H H 0.000 16.645 25.015 -12.763 -SI0 C9 C CH2 0.000 18.379 24.243 -13.817 -SI0 H22 H H 0.000 17.855 23.912 -14.716 -SI0 H23 H H 0.000 18.470 23.406 -13.122 -SI0 C10 C C 0.000 19.738 24.736 -14.185 -SI0 O2 O O 0.000 19.823 25.893 -14.902 -SI0 N3 N NH1 0.000 20.848 24.088 -13.952 -SI0 H21 H H 0.000 20.816 23.126 -13.646 -SI0 C11 C CH2 0.000 22.154 24.764 -14.137 -SI0 H19 H H 0.000 22.804 24.346 -13.365 -SI0 H20 H H 0.000 21.964 25.817 -13.919 -SI0 C12 C CH2 0.000 22.825 24.640 -15.484 -SI0 H17 H H 0.000 22.044 24.674 -16.247 -SI0 H18 H H 0.000 23.323 23.669 -15.517 -SI0 N4 N NT 0.000 23.818 25.717 -15.740 -SI0 C13 C CH2 0.000 24.760 25.414 -14.661 -SI0 H15 H H 0.000 24.824 24.326 -14.600 -SI0 H16 H H 0.000 24.317 25.803 -13.742 -SI0 C14 C CH2 0.000 26.178 26.007 -14.843 -SI0 H13 H H 0.000 26.717 26.152 -13.904 -SI0 H14 H H 0.000 26.195 26.935 -15.419 -SI0 C15 C CR6 0.000 26.826 24.926 -15.625 -SI0 C19 C CR16 0.000 28.019 24.274 -15.169 -SI0 H12 H H 0.000 28.485 24.605 -14.249 -SI0 C18 C CR16 0.000 28.594 23.219 -15.888 -SI0 H11 H H 0.000 29.501 22.734 -15.550 -SI0 C17 C CR16 0.000 27.944 22.818 -17.064 -SI0 H10 H H 0.000 28.361 22.005 -17.645 -SI0 C16 C CR16 0.000 26.748 23.451 -17.516 -SI0 H9 H H 0.000 26.284 23.084 -18.423 -SI0 N5 N NR6 0.000 26.127 24.551 -16.829 -SI0 CU1 CU CU 0.000 24.433 25.341 -17.661 -SI0 O5 O OH1 0.000 25.902 26.803 -19.235 -SI0 HO5 H H 0.000 25.547 27.464 -19.939 -SI0 O3 O O2 0.000 23.741 23.619 -18.217 -SI0 O4 O OH1 0.000 22.380 22.950 -18.374 -SI0 H37 H H 0.000 22.274 22.012 -18.691 -SI0 C20 C CH2 0.000 23.598 27.155 -15.692 -SI0 H7 H H 0.000 24.513 27.610 -16.077 -SI0 H8 H H 0.000 23.485 27.405 -14.635 -SI0 C21 C CH2 0.000 22.391 27.687 -16.477 -SI0 H5 H H 0.000 22.478 28.772 -16.390 -SI0 H6 H H 0.000 21.529 27.345 -15.900 -SI0 C22 C CR6 0.000 22.209 27.307 -17.935 -SI0 N6 N NR6 0.000 22.953 26.267 -18.562 -SI0 C26 C CR16 0.000 21.185 27.985 -18.643 -SI0 H4 H H 0.000 20.621 28.772 -18.158 -SI0 C25 C CR16 0.000 20.901 27.636 -19.976 -SI0 H3 H H 0.000 20.110 28.147 -20.511 -SI0 C24 C CR16 0.000 21.646 26.619 -20.619 -SI0 H2 H H 0.000 21.427 26.364 -21.649 -SI0 C23 C CR16 0.000 22.662 25.940 -19.938 -SI0 H1 H H 0.000 23.230 25.169 -20.443 +SI0 CU1 CU1 CU CU 3.00 25.603 25.890 -18.103 +SI0 N6 N6 N NRD6 0 24.776 27.313 -19.225 +SI0 C23 C23 C CR16 0 24.874 26.660 -20.393 +SI0 C24 C24 C CR16 0 23.790 26.262 -21.133 +SI0 C25 C25 C CR16 0 22.533 26.536 -20.653 +SI0 C26 C26 C CR16 0 22.402 27.208 -19.452 +SI0 C22 C22 C CR6 0 23.546 27.573 -18.741 +SI0 C21 C21 C CH2 0 23.462 28.329 -17.440 +SI0 C20 C20 C CH2 0 24.305 27.711 -16.315 +SI0 N4 N4 N N30 0 24.139 26.284 -15.868 +SI0 N5 N5 N NRD6 0 26.737 24.402 -17.430 +SI0 C16 C16 C CR16 0 26.725 23.345 -18.256 +SI0 C17 C17 C CR16 0 26.444 22.066 -17.848 +SI0 C18 C18 C CR16 0 26.172 21.847 -16.520 +SI0 C19 C19 C CR16 0 26.189 22.914 -15.644 +SI0 C15 C15 C CR6 0 26.466 24.193 -16.129 +SI0 C14 C14 C CH2 0 26.513 25.403 -15.234 +SI0 C13 C13 C CH2 0 25.118 25.864 -14.804 +SI0 C12 C12 C CH2 0 22.744 25.747 -15.675 +SI0 C11 C11 C CH2 0 21.872 26.425 -14.616 +SI0 N3 N3 N NH1 0 20.762 25.582 -14.157 +SI0 C10 C10 C C 0 19.498 25.624 -14.620 +SI0 O2 O2 O O 0 19.199 26.245 -15.651 +SI0 C9 C9 C CH2 0 18.424 24.917 -13.821 +SI0 C8 C8 C CH2 0 17.582 25.865 -12.965 +SI0 C7 C7 C CH2 0 18.164 26.268 -11.600 +SI0 C6 C6 C CH2 0 17.238 27.145 -10.746 +SI0 C5 C5 C CH1 0 17.785 27.624 -9.397 +SI0 C4 C4 C CH1 0 16.986 28.730 -8.619 +SI0 N2 N2 N NH1 0 15.560 28.519 -8.482 +SI0 S1 S1 S S2 0 17.895 26.291 -8.164 +SI0 C3 C3 C CH2 0 18.320 27.477 -6.893 +SI0 C2 C2 C CH1 0 17.457 28.715 -7.140 +SI0 N1 N1 N NH1 0 16.207 28.694 -6.412 +SI0 C1 C1 C CR5 0 15.132 28.537 -7.206 +SI0 O1 O1 O O 0 13.956 28.433 -6.829 +SI0 O3 O3 O OC -1 23.712 24.385 -18.354 +SI0 O4 O4 O OH1 0 23.735 23.519 -19.408 +SI0 O5 O5 O O -2 27.420 26.793 -18.614 +SI0 H1 H1 H H 0 25.737 26.470 -20.722 +SI0 H2 H2 H H 0 23.906 25.802 -21.949 +SI0 H3 H3 H H 0 21.768 26.272 -21.138 +SI0 H4 H4 H H 0 21.559 27.403 -19.111 +SI0 H5 H5 H H 0 22.526 28.375 -17.154 +SI0 H6 H6 H H 0 23.764 29.247 -17.595 +SI0 H7 H7 H H 0 24.169 28.275 -15.523 +SI0 H8 H8 H H 0 25.245 27.825 -16.575 +SI0 H9 H9 H H 0 26.906 23.497 -19.169 +SI0 H10 H10 H H 0 26.441 21.354 -18.466 +SI0 H11 H11 H H 0 25.979 20.976 -16.209 +SI0 H12 H12 H H 0 26.005 22.788 -14.740 +SI0 H13 H13 H H 0 26.966 26.133 -15.703 +SI0 H14 H14 H H 0 27.041 25.188 -14.438 +SI0 H15 H15 H H 0 24.719 25.134 -14.284 +SI0 H16 H16 H H 0 25.233 26.617 -14.183 +SI0 H17 H17 H H 0 22.801 24.792 -15.453 +SI0 H18 H18 H H 0 22.271 25.803 -16.533 +SI0 H19 H19 H H 0 21.513 27.258 -14.982 +SI0 H20 H20 H H 0 22.424 26.659 -13.843 +SI0 H21 H21 H H 0 20.945 25.047 -13.488 +SI0 H22 H22 H H 0 18.839 24.240 -13.243 +SI0 H23 H23 H H 0 17.829 24.447 -14.444 +SI0 H24 H24 H H 0 16.707 25.445 -12.813 +SI0 H25 H25 H H 0 17.418 26.686 -13.480 +SI0 H26 H26 H H 0 19.008 26.747 -11.753 +SI0 H27 H27 H H 0 18.378 25.451 -11.099 +SI0 H28 H28 H H 0 16.412 26.645 -10.578 +SI0 H29 H29 H H 0 16.994 27.936 -11.274 +SI0 H30 H30 H H 0 18.710 27.973 -9.552 +SI0 H31 H31 H H 0 17.153 29.616 -9.021 +SI0 H32 H32 H H 0 15.011 28.413 -9.140 +SI0 H33 H33 H H 0 19.280 27.710 -6.946 +SI0 H34 H34 H H 0 18.137 27.102 -5.995 +SI0 H35 H35 H H 0 17.961 29.537 -6.926 +SI0 H36 H36 H H 0 16.140 28.758 -5.554 +SI0 H37 H37 H H 0 22.924 23.354 -19.669 loop_ _chem_comp_tree.comp_id @@ -103,181 +104,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -SI0 O1 n/a C1 START -SI0 C1 O1 N1 . -SI0 N2 C1 H32 . -SI0 H32 N2 . . -SI0 N1 C1 C2 . -SI0 H36 N1 . . -SI0 C2 N1 C3 . -SI0 H35 C2 . . -SI0 C4 C2 H31 . -SI0 H31 C4 . . -SI0 C3 C2 S1 . -SI0 H33 C3 . . -SI0 H34 C3 . . -SI0 S1 C3 C5 . -SI0 C5 S1 C6 . -SI0 H30 C5 . . -SI0 C6 C5 C7 . -SI0 H28 C6 . . -SI0 H29 C6 . . -SI0 C7 C6 C8 . -SI0 H26 C7 . . -SI0 H27 C7 . . -SI0 C8 C7 C9 . -SI0 H24 C8 . . -SI0 H25 C8 . . -SI0 C9 C8 C10 . -SI0 H22 C9 . . -SI0 H23 C9 . . -SI0 C10 C9 N3 . -SI0 O2 C10 . . -SI0 N3 C10 C11 . -SI0 H21 N3 . . -SI0 C11 N3 C12 . -SI0 H19 C11 . . -SI0 H20 C11 . . -SI0 C12 C11 N4 . -SI0 H17 C12 . . -SI0 H18 C12 . . -SI0 N4 C12 C20 . -SI0 C13 N4 C14 . -SI0 H15 C13 . . -SI0 H16 C13 . . +SI0 O1 n/a C1 START +SI0 C1 O1 N1 . +SI0 N2 C1 H32 . +SI0 H32 N2 . . +SI0 N1 C1 C2 . +SI0 H36 N1 . . +SI0 C2 N1 C3 . +SI0 H35 C2 . . +SI0 C4 C2 H31 . +SI0 H31 C4 . . +SI0 C3 C2 S1 . +SI0 H33 C3 . . +SI0 H34 C3 . . +SI0 S1 C3 C5 . +SI0 C5 S1 C6 . +SI0 H30 C5 . . +SI0 C6 C5 C7 . +SI0 H28 C6 . . +SI0 H29 C6 . . +SI0 C7 C6 C8 . +SI0 H26 C7 . . +SI0 H27 C7 . . +SI0 C8 C7 C9 . +SI0 H24 C8 . . +SI0 H25 C8 . . +SI0 C9 C8 C10 . +SI0 H22 C9 . . +SI0 H23 C9 . . +SI0 C10 C9 N3 . +SI0 O2 C10 . . +SI0 N3 C10 C11 . +SI0 H21 N3 . . +SI0 C11 N3 C12 . +SI0 H19 C11 . . +SI0 H20 C11 . . +SI0 C12 C11 N4 . +SI0 H17 C12 . . +SI0 H18 C12 . . +SI0 N4 C12 C20 . +SI0 C13 N4 C14 . +SI0 H15 C13 . . +SI0 H16 C13 . . SI0 C14 C13 C15 . -SI0 H13 C14 . . -SI0 H14 C14 . . -SI0 C15 C14 N5 . +SI0 H13 C14 . . +SI0 H14 C14 . . +SI0 C15 C14 N5 . SI0 C19 C15 C18 . -SI0 H12 C19 . . +SI0 H12 C19 . . SI0 C18 C19 C17 . -SI0 H11 C18 . . +SI0 H11 C18 . . SI0 C17 C18 C16 . -SI0 H10 C17 . . -SI0 C16 C17 H9 . -SI0 H9 C16 . . -SI0 N5 C15 CU1 . -SI0 CU1 N5 O3 . -SI0 O5 CU1 HO5 . -SI0 HO5 O5 . . -SI0 O3 CU1 O4 . -SI0 O4 O3 H37 . -SI0 H37 O4 . . -SI0 C20 N4 C21 . -SI0 H7 C20 . . -SI0 H8 C20 . . +SI0 H10 C17 . . +SI0 C16 C17 H9 . +SI0 H9 C16 . . +SI0 N5 C15 CU1 . +SI0 CU1 N5 O3 . +SI0 O5 CU1 HO5 . +SI0 HO5 O5 . . +SI0 O3 CU1 O4 . +SI0 O4 O3 H37 . +SI0 H37 O4 . . +SI0 C20 N4 C21 . +SI0 H7 C20 . . +SI0 H8 C20 . . SI0 C21 C20 C22 . -SI0 H5 C21 . . -SI0 H6 C21 . . +SI0 H5 C21 . . +SI0 H6 C21 . . SI0 C22 C21 C26 . -SI0 N6 C22 . . +SI0 N6 C22 . . SI0 C26 C22 C25 . -SI0 H4 C26 . . +SI0 H4 C26 . . SI0 C25 C26 C24 . -SI0 H3 C25 . . +SI0 H3 C25 . . SI0 C24 C25 C23 . -SI0 H2 C24 . . -SI0 C23 C24 H1 . -SI0 H1 C23 . END -SI0 CU1 N6 . ADD -SI0 CU1 N4 . ADD -SI0 N6 C23 . ADD -SI0 N5 C16 . ADD -SI0 C5 C4 . ADD -SI0 C4 N2 . ADD +SI0 H2 C24 . . +SI0 C23 C24 H1 . +SI0 H1 C23 . END +SI0 CU1 N6 . ADD +SI0 CU1 N4 . ADD +SI0 N6 C23 . ADD +SI0 N5 C16 . ADD +SI0 C5 C4 . ADD +SI0 C4 N2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI0 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI0 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI0 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI0 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI0 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI0 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI0 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI0 C20 C(CC[6a]HH)(NCC)(H)2 +SI0 N4 N(CCHH)3 +SI0 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI0 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI0 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI0 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI0 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI0 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI0 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI0 C13 C(CC[6a]HH)(NCC)(H)2 +SI0 C12 C(CHHN)(NCC)(H)2 +SI0 C11 C(CHHN)(NCH)(H)2 +SI0 N3 N(CCHH)(CCO)(H) +SI0 C10 C(CCHH)(NCH)(O) +SI0 O2 O(CCN) +SI0 C9 C(CCHH)(CNO)(H)2 +SI0 C8 C(CCHH)2(H)2 +SI0 C7 C(CC[5]HH)(CCHH)(H)2 +SI0 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI0 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI0 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI0 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI0 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI0 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI0 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI0 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI0 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI0 O1 O(C[5]N[5]2) +SI0 O3 O(OH) +SI0 O4 O(H)(O) +SI0 O5 O +SI0 H1 H(C[6a]C[6a]N[6a]) +SI0 H2 H(C[6a]C[6a]2) +SI0 H3 H(C[6a]C[6a]2) +SI0 H4 H(C[6a]C[6a]2) +SI0 H5 H(CC[6a]CH) +SI0 H6 H(CC[6a]CH) +SI0 H7 H(CCHN) +SI0 H8 H(CCHN) +SI0 H9 H(C[6a]C[6a]N[6a]) +SI0 H10 H(C[6a]C[6a]2) +SI0 H11 H(C[6a]C[6a]2) +SI0 H12 H(C[6a]C[6a]2) +SI0 H13 H(CC[6a]CH) +SI0 H14 H(CC[6a]CH) +SI0 H15 H(CCHN) +SI0 H16 H(CCHN) +SI0 H17 H(CCHN) +SI0 H18 H(CCHN) +SI0 H19 H(CCHN) +SI0 H20 H(CCHN) +SI0 H21 H(NCC) +SI0 H22 H(CCCH) +SI0 H23 H(CCCH) +SI0 H24 H(CCCH) +SI0 H25 H(CCCH) +SI0 H26 H(CCCH) +SI0 H27 H(CCCH) +SI0 H28 H(CC[5]CH) +SI0 H29 H(CC[5]CH) +SI0 H30 H(C[5]C[5,5]S[5]C) +SI0 H31 H(C[5,5]C[5,5]C[5]N[5]) +SI0 H32 H(N[5]C[5,5]C[5]) +SI0 H33 H(C[5]C[5,5]S[5]H) +SI0 H34 H(C[5]C[5,5]S[5]H) +SI0 H35 H(C[5,5]C[5,5]C[5]N[5]) +SI0 H36 H(N[5]C[5,5]C[5]) +SI0 H37 H(OO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SI0 C24 C25 double 1.390 0.020 1.390 0.020 -SI0 C23 C24 single 1.390 0.020 1.390 0.020 -SI0 C25 C26 single 1.390 0.020 1.390 0.020 -SI0 N6 C23 double 1.337 0.020 1.337 0.020 -SI0 C26 C22 double 1.390 0.020 1.390 0.020 -SI0 N6 C22 single 1.410 0.020 1.410 0.020 -SI0 CU1 N6 single 2.075 0.020 2.075 0.020 -SI0 O4 O3 single 1.369 0.020 1.369 0.020 -SI0 O3 CU1 single 2.010 0.020 2.010 0.020 -SI0 C22 C21 single 1.511 0.020 1.511 0.020 -SI0 CU1 N5 single 2.075 0.020 2.075 0.020 -SI0 CU1 N4 single 2.085 0.020 2.085 0.020 -SI0 C16 C17 double 1.390 0.020 1.390 0.020 -SI0 N5 C16 single 1.337 0.020 1.337 0.020 -SI0 C17 C18 single 1.390 0.020 1.390 0.020 -SI0 N5 C15 double 1.337 0.020 1.337 0.020 -SI0 C21 C20 single 1.524 0.020 1.524 0.020 -SI0 C18 C19 double 1.390 0.020 1.390 0.020 -SI0 C20 N4 single 1.469 0.020 1.469 0.020 -SI0 N4 C12 single 1.469 0.020 1.469 0.020 -SI0 C13 N4 single 1.469 0.020 1.469 0.020 -SI0 C19 C15 single 1.390 0.020 1.390 0.020 -SI0 C15 C14 single 1.511 0.020 1.511 0.020 -SI0 C12 C11 single 1.524 0.020 1.524 0.020 -SI0 O2 C10 double 1.220 0.020 1.220 0.020 -SI0 C14 C13 single 1.524 0.020 1.524 0.020 -SI0 N3 C10 single 1.330 0.020 1.330 0.020 -SI0 C10 C9 single 1.510 0.020 1.510 0.020 -SI0 C11 N3 single 1.450 0.020 1.450 0.020 -SI0 C9 C8 single 1.524 0.020 1.524 0.020 -SI0 C8 C7 single 1.524 0.020 1.524 0.020 -SI0 C7 C6 single 1.524 0.020 1.524 0.020 -SI0 C6 C5 single 1.524 0.020 1.524 0.020 -SI0 C5 C4 single 1.524 0.020 1.524 0.020 -SI0 C5 S1 single 1.765 0.020 1.765 0.020 -SI0 C4 N2 single 1.450 0.020 1.450 0.020 -SI0 N2 C1 single 1.330 0.020 1.330 0.020 -SI0 C4 C2 single 1.524 0.020 1.524 0.020 -SI0 S1 C3 single 1.762 0.020 1.762 0.020 -SI0 C1 O1 double 1.220 0.020 1.220 0.020 -SI0 N1 C1 single 1.330 0.020 1.330 0.020 -SI0 C3 C2 single 1.524 0.020 1.524 0.020 -SI0 C2 N1 single 1.450 0.020 1.450 0.020 -SI0 O5 CU1 single 2.109 0.020 2.109 0.020 -SI0 H1 C23 single 1.082 0.013 0.975 0.010 -SI0 H2 C24 single 1.082 0.013 0.975 0.010 -SI0 H3 C25 single 1.082 0.013 0.975 0.010 -SI0 H4 C26 single 1.082 0.013 0.975 0.010 -SI0 H5 C21 single 1.089 0.010 0.989 0.005 -SI0 H6 C21 single 1.089 0.010 0.989 0.005 -SI0 H7 C20 single 1.089 0.010 0.989 0.005 -SI0 H8 C20 single 1.089 0.010 0.989 0.005 -SI0 H9 C16 single 1.082 0.013 0.975 0.010 -SI0 H10 C17 single 1.082 0.013 0.975 0.010 -SI0 H11 C18 single 1.082 0.013 0.975 0.010 -SI0 H12 C19 single 1.082 0.013 0.975 0.010 -SI0 H13 C14 single 1.089 0.010 0.989 0.005 -SI0 H14 C14 single 1.089 0.010 0.989 0.005 -SI0 H15 C13 single 1.089 0.010 0.989 0.005 -SI0 H16 C13 single 1.089 0.010 0.989 0.005 -SI0 H17 C12 single 1.089 0.010 0.989 0.005 -SI0 H18 C12 single 1.089 0.010 0.989 0.005 -SI0 H19 C11 single 1.089 0.010 0.989 0.005 -SI0 H20 C11 single 1.089 0.010 0.989 0.005 -SI0 H21 N3 single 1.016 0.010 0.899 0.007 -SI0 H22 C9 single 1.089 0.010 0.989 0.005 -SI0 H23 C9 single 1.089 0.010 0.989 0.005 -SI0 H24 C8 single 1.089 0.010 0.989 0.005 -SI0 H25 C8 single 1.089 0.010 0.989 0.005 -SI0 H26 C7 single 1.089 0.010 0.989 0.005 -SI0 H27 C7 single 1.089 0.010 0.989 0.005 -SI0 H28 C6 single 1.089 0.010 0.989 0.005 -SI0 H29 C6 single 1.089 0.010 0.989 0.005 -SI0 H30 C5 single 1.089 0.010 0.989 0.005 -SI0 H31 C4 single 1.089 0.010 0.989 0.005 -SI0 H32 N2 single 1.016 0.010 0.899 0.007 -SI0 H33 C3 single 1.089 0.010 0.989 0.005 -SI0 H34 C3 single 1.089 0.010 0.989 0.005 -SI0 H35 C2 single 1.089 0.010 0.989 0.005 -SI0 H36 N1 single 1.016 0.010 0.899 0.007 -SI0 H37 O4 single 0.970 0.012 0.839 0.014 -SI0 HO5 O5 single 0.970 0.012 0.839 0.014 +SI0 N6 CU1 SING n 1.99 0.03 1.99 0.03 +SI0 O3 CU1 SING n 2.09 0.15 2.09 0.15 +SI0 CU1 N5 SING n 1.99 0.03 1.99 0.03 +SI0 CU1 N4 SING n 2.09 0.15 2.09 0.15 +SI0 CU1 O5 SING n 2.09 0.15 2.09 0.15 +SI0 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI0 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +SI0 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +SI0 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI0 C26 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI0 N6 C22 SINGLE y 1.347 0.0100 1.347 0.0100 +SI0 O3 O4 SINGLE n 1.362 0.0200 1.362 0.0200 +SI0 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +SI0 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +SI0 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI0 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI0 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +SI0 C21 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +SI0 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +SI0 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +SI0 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +SI0 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +SI0 C19 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI0 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +SI0 C12 C11 SINGLE n 1.519 0.0138 1.519 0.0138 +SI0 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI0 C14 C13 SINGLE n 1.528 0.0100 1.528 0.0100 +SI0 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +SI0 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +SI0 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +SI0 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +SI0 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +SI0 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +SI0 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI0 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +SI0 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +SI0 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +SI0 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI0 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +SI0 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +SI0 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI0 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI0 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +SI0 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +SI0 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +SI0 C24 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +SI0 C25 H3 SINGLE n 1.085 0.0150 0.944 0.0160 +SI0 C26 H4 SINGLE n 1.085 0.0150 0.931 0.0200 +SI0 C21 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +SI0 C21 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +SI0 C20 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C20 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C16 H9 SINGLE n 1.085 0.0150 0.943 0.0157 +SI0 C17 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +SI0 C18 H11 SINGLE n 1.085 0.0150 0.944 0.0160 +SI0 C19 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +SI0 C14 H13 SINGLE n 1.092 0.0100 0.979 0.0139 +SI0 C14 H14 SINGLE n 1.092 0.0100 0.979 0.0139 +SI0 C13 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C13 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C12 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C12 H18 SINGLE n 1.092 0.0100 0.981 0.0155 +SI0 C11 H19 SINGLE n 1.092 0.0100 0.979 0.0175 +SI0 C11 H20 SINGLE n 1.092 0.0100 0.979 0.0175 +SI0 N3 H21 SINGLE n 1.013 0.0120 0.874 0.0200 +SI0 C9 H22 SINGLE n 1.092 0.0100 0.981 0.0172 +SI0 C9 H23 SINGLE n 1.092 0.0100 0.981 0.0172 +SI0 C8 H24 SINGLE n 1.092 0.0100 0.982 0.0161 +SI0 C8 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +SI0 C7 H26 SINGLE n 1.092 0.0100 0.982 0.0163 +SI0 C7 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +SI0 C6 H28 SINGLE n 1.092 0.0100 0.980 0.0163 +SI0 C6 H29 SINGLE n 1.092 0.0100 0.980 0.0163 +SI0 C5 H30 SINGLE n 1.092 0.0100 1.000 0.0100 +SI0 C4 H31 SINGLE n 1.092 0.0100 0.987 0.0184 +SI0 N2 H32 SINGLE n 1.013 0.0120 0.863 0.0172 +SI0 C3 H33 SINGLE n 1.092 0.0100 0.990 0.0100 +SI0 C3 H34 SINGLE n 1.092 0.0100 0.990 0.0100 +SI0 C2 H35 SINGLE n 1.092 0.0100 0.987 0.0184 +SI0 N1 H36 SINGLE n 1.013 0.0120 0.863 0.0172 +SI0 O4 H37 SINGLE n 0.966 0.0059 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -286,161 +367,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SI0 O1 C1 N2 123.000 3.000 -SI0 O1 C1 N1 123.000 3.000 -SI0 N2 C1 N1 120.000 3.000 -SI0 C1 N2 H32 120.000 3.000 -SI0 C1 N2 C4 121.500 3.000 -SI0 H32 N2 C4 118.500 3.000 -SI0 C1 N1 H36 120.000 3.000 -SI0 C1 N1 C2 121.500 3.000 -SI0 H36 N1 C2 118.500 3.000 -SI0 N1 C2 H35 108.550 3.000 -SI0 N1 C2 C4 110.000 3.000 -SI0 N1 C2 C3 110.000 3.000 -SI0 H35 C2 C4 108.340 3.000 -SI0 H35 C2 C3 108.340 3.000 -SI0 C4 C2 C3 111.000 3.000 -SI0 C2 C4 H31 108.340 3.000 -SI0 C2 C4 C5 111.000 3.000 -SI0 C2 C4 N2 110.000 3.000 -SI0 C5 C4 N2 110.000 3.000 -SI0 H31 C4 C5 108.340 3.000 -SI0 H31 C4 N2 108.550 3.000 -SI0 C2 C3 H33 109.470 3.000 -SI0 C2 C3 H34 109.470 3.000 -SI0 C2 C3 S1 109.500 3.000 -SI0 H33 C3 H34 107.900 3.000 -SI0 H33 C3 S1 109.500 3.000 -SI0 H34 C3 S1 109.500 3.000 -SI0 C3 S1 C5 88.073 3.000 -SI0 S1 C5 H30 109.500 3.000 -SI0 S1 C5 C6 109.500 3.000 -SI0 S1 C5 C4 109.500 3.000 -SI0 H30 C5 C6 108.340 3.000 -SI0 H30 C5 C4 108.340 3.000 -SI0 C6 C5 C4 111.000 3.000 -SI0 C5 C6 H28 109.470 3.000 -SI0 C5 C6 H29 109.470 3.000 -SI0 C5 C6 C7 111.000 3.000 -SI0 H28 C6 H29 107.900 3.000 -SI0 H28 C6 C7 109.470 3.000 -SI0 H29 C6 C7 109.470 3.000 -SI0 C6 C7 H26 109.470 3.000 -SI0 C6 C7 H27 109.470 3.000 -SI0 C6 C7 C8 111.000 3.000 -SI0 H26 C7 H27 107.900 3.000 -SI0 H26 C7 C8 109.470 3.000 -SI0 H27 C7 C8 109.470 3.000 -SI0 C7 C8 H24 109.470 3.000 -SI0 C7 C8 H25 109.470 3.000 -SI0 C7 C8 C9 111.000 3.000 -SI0 H24 C8 H25 107.900 3.000 -SI0 H24 C8 C9 109.470 3.000 -SI0 H25 C8 C9 109.470 3.000 -SI0 C8 C9 H22 109.470 3.000 -SI0 C8 C9 H23 109.470 3.000 -SI0 C8 C9 C10 109.470 3.000 -SI0 H22 C9 H23 107.900 3.000 -SI0 H22 C9 C10 109.470 3.000 -SI0 H23 C9 C10 109.470 3.000 -SI0 C9 C10 O2 120.500 3.000 -SI0 C9 C10 N3 116.500 3.000 -SI0 O2 C10 N3 123.000 3.000 -SI0 C10 N3 H21 120.000 3.000 -SI0 C10 N3 C11 121.500 3.000 -SI0 H21 N3 C11 118.500 3.000 -SI0 N3 C11 H19 109.470 3.000 -SI0 N3 C11 H20 109.470 3.000 -SI0 N3 C11 C12 112.000 3.000 -SI0 H19 C11 H20 107.900 3.000 -SI0 H19 C11 C12 109.470 3.000 -SI0 H20 C11 C12 109.470 3.000 -SI0 C11 C12 H17 109.470 3.000 -SI0 C11 C12 H18 109.470 3.000 -SI0 C11 C12 N4 109.470 3.000 -SI0 H17 C12 H18 107.900 3.000 -SI0 H17 C12 N4 109.470 3.000 -SI0 H18 C12 N4 109.470 3.000 -SI0 C12 N4 C13 109.470 3.000 -SI0 C12 N4 C20 109.470 3.000 -SI0 C12 N4 CU1 109.500 3.000 -SI0 C13 N4 C20 109.470 3.000 -SI0 C13 N4 CU1 109.500 3.000 -SI0 C20 N4 CU1 109.500 3.000 -SI0 N4 C13 H15 109.470 3.000 -SI0 N4 C13 H16 109.470 3.000 -SI0 N4 C13 C14 109.470 3.000 -SI0 H15 C13 H16 107.900 3.000 -SI0 H15 C13 C14 109.470 3.000 -SI0 H16 C13 C14 109.470 3.000 -SI0 C13 C14 H13 109.470 3.000 -SI0 C13 C14 H14 109.470 3.000 -SI0 C13 C14 C15 109.470 3.000 -SI0 H13 C14 H14 107.900 3.000 -SI0 H13 C14 C15 109.470 3.000 -SI0 H14 C14 C15 109.470 3.000 -SI0 C14 C15 C19 120.000 3.000 -SI0 C14 C15 N5 120.000 3.000 -SI0 C19 C15 N5 120.000 3.000 -SI0 C15 C19 H12 120.000 3.000 -SI0 C15 C19 C18 120.000 3.000 -SI0 H12 C19 C18 120.000 3.000 -SI0 C19 C18 H11 120.000 3.000 -SI0 C19 C18 C17 120.000 3.000 -SI0 H11 C18 C17 120.000 3.000 -SI0 C18 C17 H10 120.000 3.000 -SI0 C18 C17 C16 120.000 3.000 -SI0 H10 C17 C16 120.000 3.000 -SI0 C17 C16 H9 120.000 3.000 -SI0 C17 C16 N5 120.000 3.000 -SI0 H9 C16 N5 120.000 3.000 -SI0 C15 N5 CU1 120.000 3.000 -SI0 C15 N5 C16 120.000 3.000 -SI0 CU1 N5 C16 120.000 3.000 -SI0 N5 CU1 O5 90.000 3.000 -SI0 N5 CU1 O3 90.000 3.000 -SI0 N5 CU1 N6 180.000 3.000 -SI0 N5 CU1 N4 90.000 3.000 -SI0 O5 CU1 O3 90.000 3.000 -SI0 N6 CU1 N4 90.000 3.000 -SI0 O5 CU1 N6 90.000 3.000 -SI0 O3 CU1 N6 90.000 3.000 -SI0 O5 CU1 N4 90.000 3.000 -SI0 O3 CU1 N4 90.000 3.000 -SI0 CU1 O5 HO5 120.000 3.000 -SI0 CU1 O3 O4 120.000 3.000 -SI0 O3 O4 H37 120.000 3.000 -SI0 N4 C20 H7 109.470 3.000 -SI0 N4 C20 H8 109.470 3.000 -SI0 N4 C20 C21 109.470 3.000 -SI0 H7 C20 H8 107.900 3.000 -SI0 H7 C20 C21 109.470 3.000 -SI0 H8 C20 C21 109.470 3.000 -SI0 C20 C21 H5 109.470 3.000 -SI0 C20 C21 H6 109.470 3.000 -SI0 C20 C21 C22 109.470 3.000 -SI0 H5 C21 H6 107.900 3.000 -SI0 H5 C21 C22 109.470 3.000 -SI0 H6 C21 C22 109.470 3.000 -SI0 C21 C22 N6 120.000 3.000 -SI0 C21 C22 C26 120.000 3.000 -SI0 N6 C22 C26 120.000 3.000 -SI0 C22 N6 CU1 120.000 3.000 -SI0 C22 N6 C23 120.000 3.000 -SI0 CU1 N6 C23 120.000 3.000 -SI0 C22 C26 H4 120.000 3.000 -SI0 C22 C26 C25 120.000 3.000 -SI0 H4 C26 C25 120.000 3.000 -SI0 C26 C25 H3 120.000 3.000 -SI0 C26 C25 C24 120.000 3.000 -SI0 H3 C25 C24 120.000 3.000 -SI0 C25 C24 H2 120.000 3.000 -SI0 C25 C24 C23 120.000 3.000 -SI0 H2 C24 C23 120.000 3.000 -SI0 C24 C23 H1 120.000 3.000 -SI0 C24 C23 N6 120.000 3.000 -SI0 H1 C23 N6 120.000 3.000 +SI0 CU1 O3 O4 109.47 5.0 +SI0 C23 N6 C22 117.958 1.50 +SI0 C24 C23 N6 123.607 1.50 +SI0 C24 C23 H1 118.470 1.50 +SI0 N6 C23 H1 117.931 1.50 +SI0 C25 C24 C23 118.416 1.50 +SI0 C25 C24 H2 120.859 1.50 +SI0 C23 C24 H2 120.724 1.50 +SI0 C24 C25 C26 119.034 1.50 +SI0 C24 C25 H3 120.498 1.50 +SI0 C26 C25 H3 120.467 1.50 +SI0 C25 C26 C22 119.320 1.50 +SI0 C25 C26 H4 120.564 1.50 +SI0 C22 C26 H4 120.117 1.50 +SI0 C26 C22 N6 121.656 1.50 +SI0 C26 C22 C21 121.629 1.89 +SI0 N6 C22 C21 116.715 1.50 +SI0 C22 C21 C20 111.100 1.50 +SI0 C22 C21 H5 109.126 1.50 +SI0 C22 C21 H6 109.126 1.50 +SI0 C20 C21 H5 109.564 1.50 +SI0 C20 C21 H6 109.564 1.50 +SI0 H5 C21 H6 107.895 1.50 +SI0 C21 C20 N4 114.325 3.00 +SI0 C21 C20 H7 108.636 1.50 +SI0 C21 C20 H8 108.636 1.50 +SI0 N4 C20 H7 108.350 1.50 +SI0 N4 C20 H8 108.350 1.50 +SI0 H7 C20 H8 107.729 1.50 +SI0 C20 N4 C12 112.624 3.00 +SI0 C20 N4 C13 112.624 3.00 +SI0 C12 N4 C13 112.624 3.00 +SI0 C16 N5 C15 117.958 1.50 +SI0 C17 C16 N5 123.607 1.50 +SI0 C17 C16 H9 118.470 1.50 +SI0 N5 C16 H9 117.931 1.50 +SI0 C16 C17 C18 118.416 1.50 +SI0 C16 C17 H10 120.724 1.50 +SI0 C18 C17 H10 120.859 1.50 +SI0 C17 C18 C19 119.034 1.50 +SI0 C17 C18 H11 120.498 1.50 +SI0 C19 C18 H11 120.467 1.50 +SI0 C18 C19 C15 119.320 1.50 +SI0 C18 C19 H12 120.564 1.50 +SI0 C15 C19 H12 120.117 1.50 +SI0 N5 C15 C19 121.656 1.50 +SI0 N5 C15 C14 116.715 1.50 +SI0 C19 C15 C14 121.629 1.89 +SI0 C15 C14 C13 111.100 1.50 +SI0 C15 C14 H13 109.126 1.50 +SI0 C15 C14 H14 109.126 1.50 +SI0 C13 C14 H13 109.564 1.50 +SI0 C13 C14 H14 109.564 1.50 +SI0 H13 C14 H14 107.895 1.50 +SI0 N4 C13 C14 114.325 3.00 +SI0 N4 C13 H15 108.350 1.50 +SI0 N4 C13 H16 108.350 1.50 +SI0 C14 C13 H15 108.636 1.50 +SI0 C14 C13 H16 108.636 1.50 +SI0 H15 C13 H16 107.729 1.50 +SI0 N4 C12 C11 112.766 3.00 +SI0 N4 C12 H17 109.141 1.50 +SI0 N4 C12 H18 109.141 1.50 +SI0 C11 C12 H17 108.988 1.50 +SI0 C11 C12 H18 108.988 1.50 +SI0 H17 C12 H18 107.919 1.50 +SI0 C12 C11 N3 110.875 3.00 +SI0 C12 C11 H19 109.465 1.50 +SI0 C12 C11 H20 109.465 1.50 +SI0 N3 C11 H19 109.159 1.50 +SI0 N3 C11 H20 109.159 1.50 +SI0 H19 C11 H20 107.969 1.50 +SI0 C10 N3 C11 123.124 2.41 +SI0 C10 N3 H21 117.928 3.00 +SI0 C11 N3 H21 118.948 2.54 +SI0 O2 C10 N3 121.672 1.50 +SI0 O2 C10 C9 121.605 1.50 +SI0 N3 C10 C9 116.724 2.00 +SI0 C10 C9 C8 112.779 1.69 +SI0 C10 C9 H22 108.933 1.50 +SI0 C10 C9 H23 108.933 1.50 +SI0 C8 C9 H22 108.951 1.50 +SI0 C8 C9 H23 108.951 1.50 +SI0 H22 C9 H23 107.827 1.56 +SI0 C9 C8 C7 113.986 3.00 +SI0 C9 C8 H24 108.843 1.50 +SI0 C9 C8 H25 108.843 1.50 +SI0 C7 C8 H24 108.606 1.80 +SI0 C7 C8 H25 108.606 1.80 +SI0 H24 C8 H25 107.566 1.82 +SI0 C8 C7 C6 112.579 3.00 +SI0 C8 C7 H26 108.661 1.50 +SI0 C8 C7 H27 108.661 1.50 +SI0 C6 C7 H26 109.093 1.50 +SI0 C6 C7 H27 109.093 1.50 +SI0 H26 C7 H27 107.572 1.94 +SI0 C7 C6 C5 114.367 3.00 +SI0 C7 C6 H28 108.645 1.50 +SI0 C7 C6 H29 108.645 1.50 +SI0 C5 C6 H28 108.636 1.50 +SI0 C5 C6 H29 108.636 1.50 +SI0 H28 C6 H29 107.591 1.50 +SI0 C6 C5 C4 115.638 3.00 +SI0 C6 C5 S1 112.468 3.00 +SI0 C6 C5 H30 107.958 1.50 +SI0 C4 C5 S1 104.439 3.00 +SI0 C4 C5 H30 108.008 1.50 +SI0 S1 C5 H30 107.905 1.50 +SI0 C5 C4 N2 114.000 3.00 +SI0 C5 C4 C2 108.461 1.50 +SI0 C5 C4 H31 110.742 1.50 +SI0 N2 C4 C2 102.833 1.50 +SI0 N2 C4 H31 110.185 1.50 +SI0 C2 C4 H31 110.728 1.50 +SI0 C4 N2 C1 113.758 1.58 +SI0 C4 N2 H32 124.258 3.00 +SI0 C1 N2 H32 121.984 3.00 +SI0 C5 S1 C3 89.912 3.00 +SI0 S1 C3 C2 106.405 3.00 +SI0 S1 C3 H33 110.460 1.50 +SI0 S1 C3 H34 110.460 1.50 +SI0 C2 C3 H33 110.391 1.50 +SI0 C2 C3 H34 110.391 1.50 +SI0 H33 C3 H34 108.555 1.50 +SI0 C4 C2 C3 108.476 3.00 +SI0 C4 C2 N1 102.833 1.50 +SI0 C4 C2 H35 110.728 1.50 +SI0 C3 C2 N1 114.000 3.00 +SI0 C3 C2 H35 110.608 1.50 +SI0 N1 C2 H35 110.185 1.50 +SI0 C1 N1 C2 113.758 1.58 +SI0 C1 N1 H36 121.984 3.00 +SI0 C2 N1 H36 124.258 3.00 +SI0 N2 C1 O1 125.896 1.55 +SI0 N2 C1 N1 108.208 1.50 +SI0 O1 C1 N1 125.896 1.55 +SI0 O3 O4 H37 109.712 3.00 +SI0 N4 CU1 N5 88.915 6.743 +SI0 N4 CU1 O3 120.326 18.581 +SI0 N4 CU1 N6 88.915 6.743 +SI0 N4 CU1 O5 120.326 18.581 +SI0 N5 CU1 O3 90.511 4.427 +SI0 N5 CU1 N6 174.452 9.084 +SI0 N5 CU1 O5 90.511 4.427 +SI0 O3 CU1 N6 90.511 4.427 +SI0 O3 CU1 O5 118.483 20.731 +SI0 N6 CU1 O5 90.511 4.427 loop_ _chem_comp_tor.comp_id @@ -452,48 +525,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SI0 var_1 O1 C1 N2 C4 180.000 20.000 2 -SI0 var_2 O1 C1 N1 C2 180.000 20.000 2 -SI0 var_3 C1 N1 C2 C3 0.000 20.000 3 -SI0 var_4 N1 C2 C4 C5 180.000 20.000 3 -SI0 var_5 C2 C4 N2 C1 0.000 20.000 3 -SI0 var_6 N1 C2 C3 S1 180.000 20.000 3 -SI0 var_7 C2 C3 S1 C5 44.572 20.000 3 -SI0 var_8 C3 S1 C5 C6 -171.322 20.000 3 -SI0 var_9 S1 C5 C4 C2 180.000 20.000 3 -SI0 var_10 S1 C5 C6 C7 180.000 20.000 3 -SI0 var_11 C5 C6 C7 C8 180.000 20.000 3 -SI0 var_12 C6 C7 C8 C9 180.000 20.000 3 -SI0 var_13 C7 C8 C9 C10 180.000 20.000 3 -SI0 var_14 C8 C9 C10 N3 180.000 20.000 3 -SI0 var_15 C9 C10 N3 C11 180.000 20.000 2 -SI0 var_16 C10 N3 C11 C12 0.000 20.000 3 -SI0 var_17 N3 C11 C12 N4 180.000 20.000 3 -SI0 var_18 C11 C12 N4 C20 -55.298 20.000 3 -SI0 var_19 C12 N4 C13 C14 160.663 20.000 3 -SI0 var_20 N4 C13 C14 C15 180.000 20.000 3 -SI0 var_21 C13 C14 C15 N5 0.000 20.000 2 -SI0 CONST_1 C14 C15 C19 C18 0.000 0.000 0 -SI0 CONST_2 C15 C19 C18 C17 0.000 0.000 0 -SI0 CONST_3 C19 C18 C17 C16 0.000 0.000 0 -SI0 CONST_4 C18 C17 C16 N5 0.000 0.000 0 -SI0 CONST_5 C14 C15 N5 CU1 0.000 0.000 0 -SI0 CONST_6 C15 N5 C16 C17 0.000 0.000 0 -SI0 var_22 C15 N5 CU1 O3 -141.514 20.000 3 -SI0 var_23 N5 CU1 N6 C22 -92.075 20.000 3 -SI0 var_24 N5 CU1 N4 C12 -102.926 20.000 3 -SI0 var_25 N5 CU1 O5 HO5 180.000 20.000 3 -SI0 var_26 N5 CU1 O3 O4 146.416 20.000 3 -SI0 var_27 CU1 O3 O4 H37 180.000 20.000 3 -SI0 var_28 C12 N4 C20 C21 -50.016 20.000 3 -SI0 var_29 N4 C20 C21 C22 180.000 20.000 3 -SI0 var_30 C20 C21 C22 C26 0.000 20.000 2 -SI0 CONST_7 C21 C22 N6 CU1 0.000 0.000 0 -SI0 CONST_8 C22 N6 C23 C24 0.000 0.000 0 -SI0 CONST_9 C21 C22 C26 C25 0.000 0.000 0 -SI0 CONST_10 C22 C26 C25 C24 0.000 0.000 0 -SI0 CONST_11 C26 C25 C24 C23 0.000 0.000 0 -SI0 CONST_12 C25 C24 C23 N6 0.000 0.000 0 +SI0 const_27 C24 C23 N6 C22 0.000 0.0 1 +SI0 const_45 C26 C22 N6 C23 0.000 0.0 1 +SI0 const_sp2_sp2_3 N5 C16 C17 C18 0.000 0.0 1 +SI0 const_sp2_sp2_6 H9 C16 C17 H10 0.000 0.0 1 +SI0 const_sp2_sp2_7 C16 C17 C18 C19 0.000 0.0 1 +SI0 const_10 H10 C17 C18 H11 0.000 0.0 1 +SI0 const_11 C17 C18 C19 C15 0.000 0.0 1 +SI0 const_14 H11 C18 C19 H12 0.000 0.0 1 +SI0 const_15 N5 C15 C19 C18 0.000 0.0 1 +SI0 const_18 C14 C15 C19 H12 0.000 0.0 1 +SI0 sp2_sp3_20 N5 C15 C14 C13 -90.000 20.0 6 +SI0 sp3_sp3_67 N4 C13 C14 C15 180.000 10.0 3 +SI0 sp3_sp3_58 N3 C11 C12 N4 180.000 10.0 3 +SI0 sp2_sp3_32 C10 N3 C11 C12 120.000 20.0 6 +SI0 sp2_sp2_49 C9 C10 N3 C11 180.000 5.0 2 +SI0 sp2_sp2_52 O2 C10 N3 H21 180.000 5.0 2 +SI0 const_29 N6 C23 C24 C25 0.000 0.0 1 +SI0 const_32 H1 C23 C24 H2 0.000 0.0 1 +SI0 sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 +SI0 sp3_sp3_76 C7 C8 C9 C10 180.000 10.0 3 +SI0 sp3_sp3_85 C6 C7 C8 C9 180.000 10.0 3 +SI0 sp3_sp3_94 C5 C6 C7 C8 180.000 10.0 3 +SI0 sp3_sp3_103 C4 C5 C6 C7 180.000 10.0 3 +SI0 sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 +SI0 sp3_sp3_113 C6 C5 S1 C3 60.000 10.0 3 +SI0 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 +SI0 sp3_sp3_10 C3 C2 C4 C5 -60.000 10.0 3 +SI0 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 +SI0 sp2_sp2_22 O1 C1 N2 H32 0.000 5.0 1 +SI0 sp3_sp3_28 C2 C3 S1 C5 -60.000 10.0 3 +SI0 const_33 C23 C24 C25 C26 0.000 0.0 1 +SI0 const_36 H2 C24 C25 H3 0.000 0.0 1 +SI0 sp3_sp3_19 C4 C2 C3 S1 60.000 10.0 3 +SI0 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +SI0 sp2_sp2_23 N2 C1 N1 C2 0.000 5.0 1 +SI0 sp2_sp2_26 O1 C1 N1 H36 0.000 5.0 1 +SI0 const_37 C24 C25 C26 C22 0.000 0.0 1 +SI0 const_40 H3 C25 C26 H4 0.000 0.0 1 +SI0 const_41 N6 C22 C26 C25 0.000 0.0 1 +SI0 const_44 C21 C22 C26 H4 0.000 0.0 1 +SI0 sp2_sp3_14 C26 C22 C21 C20 -90.000 20.0 6 +SI0 sp3_sp3_31 N4 C20 C21 C22 180.000 10.0 3 +SI0 sp3_sp3_40 C21 C20 N4 C12 180.000 10.0 3 +SI0 sp3_sp3_52 C14 C13 N4 C20 180.000 10.0 3 +SI0 sp3_sp3_47 C11 C12 N4 C20 -60.000 10.0 3 +SI0 const_sp2_sp2_1 C17 C16 N5 C15 0.000 0.0 1 +SI0 const_47 C19 C15 N5 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -503,60 +581,100 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SI0 chir_01 N4 CU1 C20 C13 positiv -SI0 chir_02 C5 C6 C4 S1 negativ -SI0 chir_03 C4 C5 N2 C2 negativ -SI0 chir_04 C2 C4 C3 N1 positiv +SI0 chir_1 C5 S1 C4 C6 positive +SI0 chir_2 C4 N2 C5 C2 positive +SI0 chir_3 C2 N1 C3 C4 negative +SI0 chir_4 N4 C12 C20 C13 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SI0 plan-1 N6 0.020 -SI0 plan-1 CU1 0.020 -SI0 plan-1 C23 0.020 +SI0 plan-1 C21 0.020 SI0 plan-1 C22 0.020 +SI0 plan-1 C23 0.020 SI0 plan-1 C24 0.020 SI0 plan-1 C25 0.020 SI0 plan-1 C26 0.020 -SI0 plan-1 H1 0.020 -SI0 plan-1 H2 0.020 -SI0 plan-1 H3 0.020 -SI0 plan-1 H4 0.020 -SI0 plan-1 C21 0.020 -SI0 plan-2 N5 0.020 -SI0 plan-2 CU1 0.020 -SI0 plan-2 C16 0.020 +SI0 plan-1 H1 0.020 +SI0 plan-1 H2 0.020 +SI0 plan-1 H3 0.020 +SI0 plan-1 H4 0.020 +SI0 plan-1 N6 0.020 +SI0 plan-2 C14 0.020 SI0 plan-2 C15 0.020 +SI0 plan-2 C16 0.020 SI0 plan-2 C17 0.020 SI0 plan-2 C18 0.020 SI0 plan-2 C19 0.020 -SI0 plan-2 H9 0.020 SI0 plan-2 H10 0.020 SI0 plan-2 H11 0.020 SI0 plan-2 H12 0.020 -SI0 plan-2 C14 0.020 -SI0 plan-3 N3 0.020 -SI0 plan-3 C11 0.020 +SI0 plan-2 H9 0.020 +SI0 plan-2 N5 0.020 SI0 plan-3 C10 0.020 +SI0 plan-3 C11 0.020 SI0 plan-3 H21 0.020 +SI0 plan-3 N3 0.020 SI0 plan-4 C10 0.020 -SI0 plan-4 N3 0.020 -SI0 plan-4 O2 0.020 -SI0 plan-4 C9 0.020 -SI0 plan-4 H21 0.020 -SI0 plan-5 N2 0.020 -SI0 plan-5 C4 0.020 -SI0 plan-5 C1 0.020 +SI0 plan-4 C9 0.020 +SI0 plan-4 N3 0.020 +SI0 plan-4 O2 0.020 +SI0 plan-5 C1 0.020 +SI0 plan-5 C4 0.020 SI0 plan-5 H32 0.020 -SI0 plan-6 N1 0.020 -SI0 plan-6 C2 0.020 -SI0 plan-6 C1 0.020 +SI0 plan-5 N2 0.020 +SI0 plan-6 C1 0.020 +SI0 plan-6 C2 0.020 SI0 plan-6 H36 0.020 -SI0 plan-7 C1 0.020 -SI0 plan-7 N2 0.020 -SI0 plan-7 N1 0.020 -SI0 plan-7 O1 0.020 -SI0 plan-7 H32 0.020 -SI0 plan-7 H36 0.020 +SI0 plan-6 N1 0.020 +SI0 plan-7 C1 0.020 +SI0 plan-7 N1 0.020 +SI0 plan-7 N2 0.020 +SI0 plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI0 ring-1 N6 YES +SI0 ring-1 C23 YES +SI0 ring-1 C24 YES +SI0 ring-1 C25 YES +SI0 ring-1 C26 YES +SI0 ring-1 C22 YES +SI0 ring-2 N5 YES +SI0 ring-2 C16 YES +SI0 ring-2 C17 YES +SI0 ring-2 C18 YES +SI0 ring-2 C19 YES +SI0 ring-2 C15 YES +SI0 ring-3 C5 NO +SI0 ring-3 C4 NO +SI0 ring-3 S1 NO +SI0 ring-3 C3 NO +SI0 ring-3 C2 NO +SI0 ring-4 C4 NO +SI0 ring-4 N2 NO +SI0 ring-4 C2 NO +SI0 ring-4 N1 NO +SI0 ring-4 C1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI0 acedrg 290 "dictionary generator" +SI0 acedrg_database 12 "data source" +SI0 rdkit 2019.09.1 "Chemoinformatics tool" +SI0 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SI0 servalcat 0.4.62 'optimization tool' diff --git a/s/SI4.cif b/s/SI4.cif new file mode 100644 index 0000000000..83518d4004 --- /dev/null +++ b/s/SI4.cif @@ -0,0 +1,585 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SI4 SI4 "[CuII(biot-pr-dpea)]2+" NON-POLYMER 74 36 . + +data_comp_SI4 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SI4 CU CU CU CU 0.00 24.776 24.697 -15.013 +SI4 O3 O3 O O 0 18.970 30.273 -8.235 +SI4 C9 C9 C CR5 0 19.753 29.920 -9.129 +SI4 N1 N1 N NH1 0 21.078 30.152 -9.157 +SI4 N2 N2 N NH1 0 19.428 29.243 -10.246 +SI4 C10 C10 C CH1 0 20.546 29.034 -11.142 +SI4 C8 C8 C CH1 0 21.738 29.547 -10.293 +SI4 C7 C7 C CH2 0 22.635 28.369 -9.910 +SI4 S1 S1 S S2 0 21.640 26.889 -10.058 +SI4 C6 C6 C CH1 0 20.841 27.547 -11.555 +SI4 C5 C5 C CH2 0 19.670 26.688 -12.044 +SI4 C4 C4 C CH2 0 20.010 25.315 -12.638 +SI4 C3 C3 C CH2 0 18.791 24.509 -13.123 +SI4 C2 C2 C CH2 0 19.044 23.066 -13.559 +SI4 C1 C1 C C 0 19.611 22.963 -14.958 +SI4 N6 N6 N NH1 0 20.950 22.944 -15.088 +SI4 O2 O2 O O 0 18.859 22.975 -15.942 +SI4 C27 C27 C CH2 0 21.727 23.298 -16.271 +SI4 C12 C12 C CH2 0 21.840 24.814 -16.401 +SI4 C11 C11 C CH2 0 22.905 25.376 -17.338 +SI4 N3 N3 N N30 0 24.323 25.484 -16.796 +SI4 N5 N5 N NRD6 0 23.787 25.453 -13.478 +SI4 N4 N4 N NRD6 0 26.691 24.174 -14.866 +SI4 C26 C26 C CH2 0 24.736 26.786 -16.166 +SI4 C25 C25 C CH2 0 24.003 27.376 -14.953 +SI4 C24 C24 C CR6 0 24.358 26.657 -13.678 +SI4 C23 C23 C CR16 0 25.227 27.211 -12.738 +SI4 C22 C22 C CR16 0 25.512 26.510 -11.582 +SI4 C21 C21 C CR16 0 24.928 25.284 -11.381 +SI4 C20 C20 C CR16 0 24.082 24.796 -12.345 +SI4 C19 C19 C CH2 0 25.385 24.908 -17.695 +SI4 C18 C18 C CH2 0 26.126 23.675 -17.177 +SI4 C17 C17 C CR6 0 27.141 24.047 -16.131 +SI4 C16 C16 C CR16 0 28.481 24.259 -16.453 +SI4 C15 C15 C CR16 0 29.373 24.601 -15.456 +SI4 C14 C14 C CR16 0 28.916 24.726 -14.167 +SI4 C13 C13 C CR16 0 27.583 24.504 -13.919 +SI4 H1 H1 H H 0 21.480 30.603 -8.541 +SI4 H2 H2 H H 0 18.617 28.991 -10.399 +SI4 H3 H3 H H 0 20.434 29.594 -11.947 +SI4 H4 H4 H H 0 22.253 30.227 -10.789 +SI4 H5 H5 H H 0 23.416 28.322 -10.516 +SI4 H6 H6 H H 0 22.963 28.473 -8.982 +SI4 H7 H7 H H 0 21.527 27.566 -12.283 +SI4 H8 H8 H H 0 19.061 26.551 -11.288 +SI4 H9 H9 H H 0 19.179 27.200 -12.721 +SI4 H10 H10 H H 0 20.622 25.438 -13.397 +SI4 H11 H11 H H 0 20.487 24.784 -11.962 +SI4 H12 H12 H H 0 18.123 24.498 -12.401 +SI4 H13 H13 H H 0 18.388 24.995 -13.876 +SI4 H14 H14 H H 0 19.660 22.638 -12.926 +SI4 H15 H15 H H 0 18.196 22.574 -13.527 +SI4 H16 H16 H H 0 21.437 22.779 -14.379 +SI4 H17 H17 H H 0 22.620 22.902 -16.199 +SI4 H37 H37 H H 0 21.291 22.931 -17.068 +SI4 H18 H18 H H 0 20.968 25.161 -16.689 +SI4 H38 H38 H H 0 21.988 25.187 -15.507 +SI4 H19 H19 H H 0 22.904 24.825 -18.150 +SI4 H20 H20 H H 0 22.616 26.272 -17.613 +SI4 H21 H21 H H 0 24.706 27.466 -16.874 +SI4 H22 H22 H H 0 25.679 26.701 -15.904 +SI4 H23 H23 H H 0 23.036 27.322 -15.090 +SI4 H24 H24 H H 0 24.236 28.323 -14.865 +SI4 H25 H25 H H 0 25.610 28.045 -12.892 +SI4 H26 H26 H H 0 26.100 26.872 -10.937 +SI4 H27 H27 H H 0 25.109 24.784 -10.602 +SI4 H28 H28 H H 0 23.683 23.952 -12.208 +SI4 H29 H29 H H 0 24.983 24.671 -18.557 +SI4 H30 H30 H H 0 26.053 25.604 -17.883 +SI4 H31 H31 H H 0 26.577 23.228 -17.923 +SI4 H32 H32 H H 0 25.484 23.042 -16.794 +SI4 H33 H33 H H 0 28.769 24.169 -17.334 +SI4 H34 H34 H H 0 30.283 24.747 -15.657 +SI4 H35 H35 H H 0 29.504 24.958 -13.467 +SI4 H36 H36 H H 0 27.275 24.589 -13.034 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI4 O3 O(C[5]N[5]2) +SI4 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI4 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI4 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI4 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI4 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI4 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI4 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI4 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI4 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI4 C4 C(CC[5]HH)(CCHH)(H)2 +SI4 C3 C(CCHH)2(H)2 +SI4 C2 C(CCHH)(CNO)(H)2 +SI4 C1 C(CCHH)(NCH)(O) +SI4 N6 N(CCHH)(CCO)(H) +SI4 O2 O(CCN) +SI4 C27 C(CCHH)(NCH)(H)2 +SI4 C12 C(CHHN)2(H)2 +SI4 C11 C(CCHH)(NCC)(H)2 +SI4 N3 N(CCHH)3 +SI4 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI4 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI4 C26 C(CC[6a]HH)(NCC)(H)2 +SI4 C25 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI4 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI4 C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI4 C22 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI4 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI4 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI4 C19 C(CC[6a]HH)(NCC)(H)2 +SI4 C18 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI4 C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI4 C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI4 C15 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI4 C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI4 C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI4 H1 H(N[5]C[5,5]C[5]) +SI4 H2 H(N[5]C[5,5]C[5]) +SI4 H3 H(C[5,5]C[5,5]C[5]N[5]) +SI4 H4 H(C[5,5]C[5,5]C[5]N[5]) +SI4 H5 H(C[5]C[5,5]S[5]H) +SI4 H6 H(C[5]C[5,5]S[5]H) +SI4 H7 H(C[5]C[5,5]S[5]C) +SI4 H8 H(CC[5]CH) +SI4 H9 H(CC[5]CH) +SI4 H10 H(CCCH) +SI4 H11 H(CCCH) +SI4 H12 H(CCCH) +SI4 H13 H(CCCH) +SI4 H14 H(CCCH) +SI4 H15 H(CCCH) +SI4 H16 H(NCC) +SI4 H17 H(CCHN) +SI4 H37 H(CCHN) +SI4 H18 H(CCCH) +SI4 H38 H(CCCH) +SI4 H19 H(CCHN) +SI4 H20 H(CCHN) +SI4 H21 H(CCHN) +SI4 H22 H(CCHN) +SI4 H23 H(CC[6a]CH) +SI4 H24 H(CC[6a]CH) +SI4 H25 H(C[6a]C[6a]2) +SI4 H26 H(C[6a]C[6a]2) +SI4 H27 H(C[6a]C[6a]2) +SI4 H28 H(C[6a]C[6a]N[6a]) +SI4 H29 H(CCHN) +SI4 H30 H(CCHN) +SI4 H31 H(CC[6a]CH) +SI4 H32 H(CC[6a]CH) +SI4 H33 H(C[6a]C[6a]2) +SI4 H34 H(C[6a]C[6a]2) +SI4 H35 H(C[6a]C[6a]2) +SI4 H36 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SI4 N3 CU SING n 1.97 0.03 1.97 0.03 +SI4 N4 CU SING n 1.97 0.03 1.97 0.03 +SI4 CU N5 SING n 1.97 0.03 1.97 0.03 +SI4 C19 C18 SINGLE n 1.528 0.0100 1.528 0.0100 +SI4 N3 C19 SINGLE n 1.469 0.0150 1.469 0.0150 +SI4 C16 C15 DOUBLE y 1.381 0.0133 1.381 0.0133 +SI4 C17 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +SI4 C18 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +SI4 N3 C26 SINGLE n 1.469 0.0150 1.469 0.0150 +SI4 C26 C25 SINGLE n 1.528 0.0100 1.528 0.0100 +SI4 C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +SI4 N4 C17 DOUBLE y 1.347 0.0100 1.347 0.0100 +SI4 C11 N3 SINGLE n 1.479 0.0171 1.479 0.0171 +SI4 C12 C11 SINGLE n 1.514 0.0200 1.514 0.0200 +SI4 C25 C24 SINGLE n 1.503 0.0100 1.503 0.0100 +SI4 C14 C13 DOUBLE y 1.373 0.0197 1.373 0.0197 +SI4 N4 C13 SINGLE y 1.342 0.0111 1.342 0.0111 +SI4 C27 C12 SINGLE n 1.518 0.0195 1.518 0.0195 +SI4 N6 C27 SINGLE n 1.456 0.0106 1.456 0.0106 +SI4 C1 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI4 C24 C23 SINGLE y 1.394 0.0100 1.394 0.0100 +SI4 N5 C24 DOUBLE y 1.347 0.0100 1.347 0.0100 +SI4 C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +SI4 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +SI4 C23 C22 DOUBLE y 1.381 0.0133 1.381 0.0133 +SI4 N5 C20 SINGLE y 1.342 0.0111 1.342 0.0111 +SI4 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +SI4 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +SI4 C22 C21 SINGLE y 1.373 0.0137 1.373 0.0137 +SI4 C21 C20 DOUBLE y 1.373 0.0197 1.373 0.0197 +SI4 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +SI4 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI4 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +SI4 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +SI4 N2 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +SI4 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +SI4 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +SI4 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +SI4 O3 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI4 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI4 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +SI4 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +SI4 N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +SI4 N2 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +SI4 C10 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +SI4 C8 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +SI4 C7 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +SI4 C7 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +SI4 C6 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +SI4 C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +SI4 C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +SI4 C4 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +SI4 C4 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +SI4 C3 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +SI4 C3 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +SI4 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +SI4 C2 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +SI4 N6 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +SI4 C27 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +SI4 C27 H37 SINGLE n 1.092 0.0100 0.979 0.0175 +SI4 C12 H18 SINGLE n 1.092 0.0100 0.982 0.0161 +SI4 C12 H38 SINGLE n 1.092 0.0100 0.982 0.0161 +SI4 C11 H19 SINGLE n 1.092 0.0100 0.980 0.0176 +SI4 C11 H20 SINGLE n 1.092 0.0100 0.980 0.0176 +SI4 C26 H21 SINGLE n 1.092 0.0100 0.981 0.0155 +SI4 C26 H22 SINGLE n 1.092 0.0100 0.981 0.0155 +SI4 C25 H23 SINGLE n 1.092 0.0100 0.979 0.0139 +SI4 C25 H24 SINGLE n 1.092 0.0100 0.979 0.0139 +SI4 C23 H25 SINGLE n 1.085 0.0150 0.931 0.0200 +SI4 C22 H26 SINGLE n 1.085 0.0150 0.944 0.0160 +SI4 C21 H27 SINGLE n 1.085 0.0150 0.943 0.0187 +SI4 C20 H28 SINGLE n 1.085 0.0150 0.943 0.0157 +SI4 C19 H29 SINGLE n 1.092 0.0100 0.981 0.0155 +SI4 C19 H30 SINGLE n 1.092 0.0100 0.981 0.0155 +SI4 C18 H31 SINGLE n 1.092 0.0100 0.979 0.0139 +SI4 C18 H32 SINGLE n 1.092 0.0100 0.979 0.0139 +SI4 C16 H33 SINGLE n 1.085 0.0150 0.931 0.0200 +SI4 C15 H34 SINGLE n 1.085 0.0150 0.944 0.0160 +SI4 C14 H35 SINGLE n 1.085 0.0150 0.943 0.0187 +SI4 C13 H36 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SI4 N2 C9 O3 125.896 1.55 +SI4 N2 C9 N1 108.208 1.50 +SI4 O3 C9 N1 125.896 1.55 +SI4 C9 N1 C8 113.758 1.58 +SI4 C9 N1 H1 121.984 3.00 +SI4 C8 N1 H1 124.258 3.00 +SI4 C10 N2 C9 113.758 1.58 +SI4 C10 N2 H2 124.258 3.00 +SI4 C9 N2 H2 121.984 3.00 +SI4 C6 C10 N2 114.000 3.00 +SI4 C6 C10 C8 108.461 1.50 +SI4 C6 C10 H3 110.742 1.50 +SI4 N2 C10 C8 102.833 1.50 +SI4 N2 C10 H3 110.185 1.50 +SI4 C8 C10 H3 110.728 1.50 +SI4 C10 C8 N1 102.833 1.50 +SI4 C10 C8 C7 108.476 3.00 +SI4 C10 C8 H4 110.728 1.50 +SI4 N1 C8 C7 114.000 3.00 +SI4 N1 C8 H4 110.185 1.50 +SI4 C7 C8 H4 110.608 1.50 +SI4 S1 C7 C8 106.405 3.00 +SI4 S1 C7 H5 110.460 1.50 +SI4 S1 C7 H6 110.460 1.50 +SI4 C8 C7 H5 110.391 1.50 +SI4 C8 C7 H6 110.391 1.50 +SI4 H5 C7 H6 108.555 1.50 +SI4 C6 S1 C7 89.912 3.00 +SI4 C5 C6 C10 115.638 3.00 +SI4 C5 C6 S1 112.468 3.00 +SI4 C5 C6 H7 107.958 1.50 +SI4 C10 C6 S1 104.439 3.00 +SI4 C10 C6 H7 108.008 1.50 +SI4 S1 C6 H7 107.905 1.50 +SI4 C4 C5 C6 114.367 3.00 +SI4 C4 C5 H8 108.645 1.50 +SI4 C4 C5 H9 108.645 1.50 +SI4 C6 C5 H8 108.636 1.50 +SI4 C6 C5 H9 108.636 1.50 +SI4 H8 C5 H9 107.591 1.50 +SI4 C3 C4 C5 112.579 3.00 +SI4 C3 C4 H10 108.661 1.50 +SI4 C3 C4 H11 108.661 1.50 +SI4 C5 C4 H10 109.093 1.50 +SI4 C5 C4 H11 109.093 1.50 +SI4 H10 C4 H11 107.572 1.94 +SI4 C2 C3 C4 113.986 3.00 +SI4 C2 C3 H12 108.843 1.50 +SI4 C2 C3 H13 108.843 1.50 +SI4 C4 C3 H12 108.606 1.80 +SI4 C4 C3 H13 108.606 1.80 +SI4 H12 C3 H13 107.566 1.82 +SI4 C1 C2 C3 112.779 1.69 +SI4 C1 C2 H14 108.933 1.50 +SI4 C1 C2 H15 108.933 1.50 +SI4 C3 C2 H14 108.951 1.50 +SI4 C3 C2 H15 108.951 1.50 +SI4 H14 C2 H15 107.827 1.56 +SI4 O2 C1 N6 121.672 1.50 +SI4 O2 C1 C2 121.605 1.50 +SI4 N6 C1 C2 116.724 2.00 +SI4 C27 N6 C1 124.354 3.00 +SI4 C27 N6 H16 118.140 3.00 +SI4 C1 N6 H16 117.506 3.00 +SI4 C12 C27 N6 111.909 2.44 +SI4 C12 C27 H17 109.341 1.50 +SI4 C12 C27 H37 109.341 1.50 +SI4 N6 C27 H17 108.989 1.50 +SI4 N6 C27 H37 108.989 1.50 +SI4 H17 C27 H37 107.932 1.94 +SI4 C11 C12 C27 113.554 3.00 +SI4 C11 C12 H18 108.948 1.50 +SI4 C11 C12 H38 108.948 1.50 +SI4 C27 C12 H18 108.968 1.50 +SI4 C27 C12 H38 108.968 1.50 +SI4 H18 C12 H38 107.601 2.35 +SI4 N3 C11 C12 114.046 3.00 +SI4 N3 C11 H19 108.829 1.76 +SI4 N3 C11 H20 108.829 1.76 +SI4 C12 C11 H19 108.861 1.50 +SI4 C12 C11 H20 108.861 1.50 +SI4 H19 C11 H20 107.637 1.50 +SI4 C19 N3 C26 112.624 3.00 +SI4 C19 N3 C11 114.336 3.00 +SI4 C26 N3 C11 114.336 3.00 +SI4 C24 N5 C20 117.958 1.50 +SI4 C17 N4 C13 117.958 1.50 +SI4 N3 C26 C25 114.325 3.00 +SI4 N3 C26 H21 108.350 1.50 +SI4 N3 C26 H22 108.350 1.50 +SI4 C25 C26 H21 108.636 1.50 +SI4 C25 C26 H22 108.636 1.50 +SI4 H21 C26 H22 107.729 1.50 +SI4 C26 C25 C24 111.100 1.50 +SI4 C26 C25 H23 109.564 1.50 +SI4 C26 C25 H24 109.564 1.50 +SI4 C24 C25 H23 109.126 1.50 +SI4 C24 C25 H24 109.126 1.50 +SI4 H23 C25 H24 107.895 1.50 +SI4 C25 C24 C23 121.629 1.89 +SI4 C25 C24 N5 116.715 1.50 +SI4 C23 C24 N5 121.656 1.50 +SI4 C24 C23 C22 119.320 1.50 +SI4 C24 C23 H25 120.117 1.50 +SI4 C22 C23 H25 120.564 1.50 +SI4 C23 C22 C21 119.034 1.50 +SI4 C23 C22 H26 120.467 1.50 +SI4 C21 C22 H26 120.498 1.50 +SI4 C22 C21 C20 118.416 1.50 +SI4 C22 C21 H27 120.859 1.50 +SI4 C20 C21 H27 120.724 1.50 +SI4 N5 C20 C21 123.607 1.50 +SI4 N5 C20 H28 117.931 1.50 +SI4 C21 C20 H28 118.470 1.50 +SI4 C18 C19 N3 114.325 3.00 +SI4 C18 C19 H29 108.636 1.50 +SI4 C18 C19 H30 108.636 1.50 +SI4 N3 C19 H29 108.350 1.50 +SI4 N3 C19 H30 108.350 1.50 +SI4 H29 C19 H30 107.729 1.50 +SI4 C19 C18 C17 111.100 1.50 +SI4 C19 C18 H31 109.564 1.50 +SI4 C19 C18 H32 109.564 1.50 +SI4 C17 C18 H31 109.126 1.50 +SI4 C17 C18 H32 109.126 1.50 +SI4 H31 C18 H32 107.895 1.50 +SI4 C16 C17 C18 121.629 1.89 +SI4 C16 C17 N4 121.656 1.50 +SI4 C18 C17 N4 116.715 1.50 +SI4 C15 C16 C17 119.320 1.50 +SI4 C15 C16 H33 120.564 1.50 +SI4 C17 C16 H33 120.117 1.50 +SI4 C16 C15 C14 119.034 1.50 +SI4 C16 C15 H34 120.467 1.50 +SI4 C14 C15 H34 120.498 1.50 +SI4 C15 C14 C13 118.416 1.50 +SI4 C15 C14 H35 120.859 1.50 +SI4 C13 C14 H35 120.724 1.50 +SI4 C14 C13 N4 123.607 1.50 +SI4 C14 C13 H36 118.470 1.50 +SI4 N4 C13 H36 117.931 1.50 +SI4 N3 CU N4 109.602 10.832 +SI4 N3 CU N5 109.602 10.832 +SI4 N4 CU N5 109.602 10.832 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SI4 sp3_sp3_97 C2 C3 C4 C5 180.000 10.0 3 +SI4 sp3_sp3_88 C1 C2 C3 C4 180.000 10.0 3 +SI4 sp2_sp3_32 O2 C1 C2 C3 120.000 20.0 6 +SI4 sp2_sp2_43 C2 C1 N6 C27 180.000 5.0 2 +SI4 sp2_sp2_46 O2 C1 N6 H16 180.000 5.0 2 +SI4 sp2_sp3_26 C1 N6 C27 C12 120.000 20.0 6 +SI4 sp3_sp3_79 C11 C12 C27 N6 180.000 10.0 3 +SI4 sp3_sp3_70 N3 C11 C12 C27 180.000 10.0 3 +SI4 sp3_sp3_65 C12 C11 N3 C19 -60.000 10.0 3 +SI4 sp3_sp3_49 C25 C26 N3 C19 180.000 10.0 3 +SI4 sp3_sp3_44 C18 C19 N3 C26 -60.000 10.0 3 +SI4 sp2_sp2_49 N2 C9 N1 C8 0.000 5.0 1 +SI4 sp2_sp2_52 O3 C9 N1 H1 0.000 5.0 1 +SI4 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 +SI4 sp2_sp2_4 O3 C9 N2 H2 0.000 5.0 1 +SI4 const_23 C23 C24 N5 C20 0.000 0.0 1 +SI4 const_47 C21 C20 N5 C24 0.000 0.0 1 +SI4 const_sp2_sp2_5 C16 C17 N4 C13 0.000 0.0 1 +SI4 const_41 C14 C13 N4 C17 0.000 0.0 1 +SI4 sp3_sp3_55 C24 C25 C26 N3 180.000 10.0 3 +SI4 sp2_sp3_20 C23 C24 C25 C26 -90.000 20.0 6 +SI4 const_25 C22 C23 C24 N5 0.000 0.0 1 +SI4 const_28 H25 C23 C24 C25 0.000 0.0 1 +SI4 const_29 C21 C22 C23 C24 0.000 0.0 1 +SI4 const_32 H26 C22 C23 H25 0.000 0.0 1 +SI4 const_33 C20 C21 C22 C23 0.000 0.0 1 +SI4 const_36 H27 C21 C22 H26 0.000 0.0 1 +SI4 const_37 N5 C20 C21 C22 0.000 0.0 1 +SI4 const_40 H28 C20 C21 H27 0.000 0.0 1 +SI4 sp3_sp3_34 C17 C18 C19 N3 180.000 10.0 3 +SI4 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 +SI4 sp2_sp3_14 C16 C17 C18 C19 -90.000 20.0 6 +SI4 const_sp2_sp2_7 C15 C16 C17 N4 0.000 0.0 1 +SI4 const_10 H33 C16 C17 C18 0.000 0.0 1 +SI4 const_11 C14 C15 C16 C17 0.000 0.0 1 +SI4 const_14 H34 C15 C16 H33 0.000 0.0 1 +SI4 const_15 C13 C14 C15 C16 0.000 0.0 1 +SI4 const_18 H35 C14 C15 H34 0.000 0.0 1 +SI4 const_19 N4 C13 C14 C15 0.000 0.0 1 +SI4 const_22 H36 C13 C14 H35 0.000 0.0 1 +SI4 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 +SI4 sp3_sp3_26 C6 C10 C8 N1 180.000 10.0 3 +SI4 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 +SI4 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 +SI4 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 +SI4 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 +SI4 sp3_sp3_115 C4 C5 C6 C10 180.000 10.0 3 +SI4 sp3_sp3_106 C3 C4 C5 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SI4 chir_1 C10 N2 C6 C8 positive +SI4 chir_2 C8 N1 C7 C10 negative +SI4 chir_3 C6 S1 C10 C5 positive +SI4 chir_4 N3 C19 C26 C11 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SI4 plan-1 C20 0.020 +SI4 plan-1 C21 0.020 +SI4 plan-1 C22 0.020 +SI4 plan-1 C23 0.020 +SI4 plan-1 C24 0.020 +SI4 plan-1 C25 0.020 +SI4 plan-1 H25 0.020 +SI4 plan-1 H26 0.020 +SI4 plan-1 H27 0.020 +SI4 plan-1 H28 0.020 +SI4 plan-1 N5 0.020 +SI4 plan-2 C13 0.020 +SI4 plan-2 C14 0.020 +SI4 plan-2 C15 0.020 +SI4 plan-2 C16 0.020 +SI4 plan-2 C17 0.020 +SI4 plan-2 C18 0.020 +SI4 plan-2 H33 0.020 +SI4 plan-2 H34 0.020 +SI4 plan-2 H35 0.020 +SI4 plan-2 H36 0.020 +SI4 plan-2 N4 0.020 +SI4 plan-3 C9 0.020 +SI4 plan-3 N1 0.020 +SI4 plan-3 N2 0.020 +SI4 plan-3 O3 0.020 +SI4 plan-4 C8 0.020 +SI4 plan-4 C9 0.020 +SI4 plan-4 H1 0.020 +SI4 plan-4 N1 0.020 +SI4 plan-5 C10 0.020 +SI4 plan-5 C9 0.020 +SI4 plan-5 H2 0.020 +SI4 plan-5 N2 0.020 +SI4 plan-6 C1 0.020 +SI4 plan-6 C2 0.020 +SI4 plan-6 N6 0.020 +SI4 plan-6 O2 0.020 +SI4 plan-7 C1 0.020 +SI4 plan-7 C27 0.020 +SI4 plan-7 H16 0.020 +SI4 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI4 ring-1 C9 NO +SI4 ring-1 N1 NO +SI4 ring-1 N2 NO +SI4 ring-1 C10 NO +SI4 ring-1 C8 NO +SI4 ring-2 N5 YES +SI4 ring-2 C24 YES +SI4 ring-2 C23 YES +SI4 ring-2 C22 YES +SI4 ring-2 C21 YES +SI4 ring-2 C20 YES +SI4 ring-3 N4 YES +SI4 ring-3 C17 YES +SI4 ring-3 C16 YES +SI4 ring-3 C15 YES +SI4 ring-3 C14 YES +SI4 ring-3 C13 YES +SI4 ring-4 C10 NO +SI4 ring-4 C8 NO +SI4 ring-4 C7 NO +SI4 ring-4 S1 NO +SI4 ring-4 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI4 acedrg 290 "dictionary generator" +SI4 acedrg_database 12 "data source" +SI4 rdkit 2019.09.1 "Chemoinformatics tool" +SI4 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SI4 servalcat 0.4.62 'optimization tool' diff --git a/s/SI7.cif b/s/SI7.cif new file mode 100644 index 0000000000..fdc735448b --- /dev/null +++ b/s/SI7.cif @@ -0,0 +1,575 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SI7 SI7 . NON-POLYMER 72 36 . + +data_comp_SI7 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SI7 CU1 CU1 CU CU 2.00 24.281 25.067 -17.216 +SI7 N6 N6 N NRD6 0 26.209 25.178 -17.738 +SI7 C23 C23 C CR16 0 26.380 23.998 -18.352 +SI7 C24 C24 C CR16 0 26.946 22.901 -17.750 +SI7 C25 C25 C CR16 0 27.362 23.012 -16.446 +SI7 C26 C26 C CR16 0 27.201 24.216 -15.788 +SI7 C22 C22 C CR6 0 26.615 25.289 -16.458 +SI7 C21 C21 C CH2 0 26.412 26.628 -15.800 +SI7 C20 C20 C CH2 0 25.088 26.684 -15.035 +SI7 N4 N4 N N30 0 23.836 26.541 -15.849 +SI7 N5 N5 N NRD6 0 23.277 25.485 -18.903 +SI7 C16 C16 C CR16 0 22.547 24.542 -19.518 +SI7 C17 C17 C CR16 0 21.293 24.766 -20.032 +SI7 C18 C18 C CR16 0 20.751 26.022 -19.914 +SI7 C19 C19 C CR16 0 21.479 27.014 -19.287 +SI7 C15 C15 C CR6 0 22.747 26.718 -18.785 +SI7 C14 C14 C CH2 0 23.593 27.753 -18.092 +SI7 C13 C13 C CH2 0 23.347 27.756 -16.583 +SI7 C12 C12 C CH2 0 22.795 25.606 -15.309 +SI7 C11 C11 C CH2 0 22.049 26.030 -14.042 +SI7 N3 N3 N NH1 0 20.682 25.498 -13.981 +SI7 C10 C10 C C 0 19.609 26.025 -14.600 +SI7 O2 O2 O O 0 19.711 26.970 -15.399 +SI7 C9 C9 C CH2 0 18.247 25.448 -14.273 +SI7 C8 C8 C CH2 0 17.428 26.336 -13.339 +SI7 C7 C7 C CH2 0 17.876 26.382 -11.870 +SI7 C6 C6 C CH2 0 17.048 27.315 -10.978 +SI7 C5 C5 C CH1 0 17.526 27.486 -9.533 +SI7 C4 C4 C CH1 0 16.889 28.629 -8.667 +SI7 N2 N2 N NH1 0 15.444 28.728 -8.697 +SI7 S1 S1 S S2 0 17.227 26.009 -8.514 +SI7 C3 C3 C CH2 0 17.744 26.901 -7.052 +SI7 C2 C2 C CH1 0 17.161 28.310 -7.173 +SI7 N1 N1 N NH1 0 15.848 28.436 -6.579 +SI7 C1 C1 C CR5 0 14.872 28.639 -7.482 +SI7 O1 O1 O O 0 13.660 28.734 -7.238 +SI7 O3 O3 O O -2 23.712 22.929 -16.999 +SI7 H1 H1 H H 0 26.094 23.921 -19.248 +SI7 H2 H2 H H 0 27.045 22.091 -18.222 +SI7 H3 H3 H H 0 27.755 22.275 -16.005 +SI7 H4 H4 H H 0 27.475 24.312 -14.903 +SI7 H5 H5 H H 0 26.424 27.329 -16.485 +SI7 H6 H6 H H 0 27.153 26.800 -15.184 +SI7 H7 H7 H H 0 25.107 25.972 -14.359 +SI7 H8 H8 H H 0 25.049 27.538 -14.551 +SI7 H9 H9 H H 0 22.918 23.679 -19.599 +SI7 H10 H10 H H 0 20.816 24.072 -20.457 +SI7 H11 H11 H H 0 19.891 26.206 -20.258 +SI7 H12 H12 H H 0 21.130 27.872 -19.196 +SI7 H13 H13 H H 0 23.388 28.637 -18.459 +SI7 H36 H36 H H 0 24.537 27.567 -18.269 +SI7 H14 H14 H H 0 22.382 27.853 -16.433 +SI7 H37 H37 H H 0 23.779 28.553 -16.205 +SI7 H15 H15 H H 0 23.223 24.742 -15.126 +SI7 H16 H16 H H 0 22.129 25.447 -16.014 +SI7 H17 H17 H H 0 22.011 27.006 -13.994 +SI7 H18 H18 H H 0 22.544 25.714 -13.259 +SI7 H19 H19 H H 0 20.572 24.795 -13.470 +SI7 H20 H20 H H 0 18.355 24.563 -13.864 +SI7 H21 H21 H H 0 17.748 25.328 -15.110 +SI7 H22 H22 H H 0 16.494 26.033 -13.365 +SI7 H23 H23 H H 0 17.442 27.252 -13.694 +SI7 H24 H24 H H 0 18.817 26.665 -11.842 +SI7 H25 H25 H H 0 17.834 25.471 -11.504 +SI7 H26 H26 H H 0 16.127 26.980 -10.956 +SI7 H27 H27 H H 0 17.023 28.201 -11.399 +SI7 H28 H28 H H 0 18.514 27.643 -9.559 +SI7 H29 H29 H H 0 17.286 29.500 -8.908 +SI7 H30 H30 H H 0 14.973 28.853 -9.409 +SI7 H31 H31 H H 0 18.732 26.940 -7.002 +SI7 H32 H32 H H 0 17.404 26.456 -6.236 +SI7 H33 H33 H H 0 17.777 28.975 -6.781 +SI7 H34 H34 H H 0 15.687 28.376 -5.733 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI7 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI7 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI7 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI7 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI7 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI7 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI7 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI7 C20 C(CC[6a]HH)(NCC)(H)2 +SI7 N4 N(CCHH)3 +SI7 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI7 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI7 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI7 C18 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107.969 1.50 +SI7 C11 N3 C10 123.124 2.41 +SI7 C11 N3 H19 118.948 2.54 +SI7 C10 N3 H19 117.928 3.00 +SI7 O2 C10 N3 121.672 1.50 +SI7 O2 C10 C9 121.605 1.50 +SI7 N3 C10 C9 116.724 2.00 +SI7 C10 C9 C8 112.779 1.69 +SI7 C10 C9 H20 108.933 1.50 +SI7 C10 C9 H21 108.933 1.50 +SI7 C8 C9 H20 108.951 1.50 +SI7 C8 C9 H21 108.951 1.50 +SI7 H20 C9 H21 107.827 1.56 +SI7 C9 C8 C7 113.986 3.00 +SI7 C9 C8 H22 108.843 1.50 +SI7 C9 C8 H23 108.843 1.50 +SI7 C7 C8 H22 108.606 1.80 +SI7 C7 C8 H23 108.606 1.80 +SI7 H22 C8 H23 107.566 1.82 +SI7 C8 C7 C6 112.579 3.00 +SI7 C8 C7 H24 108.661 1.50 +SI7 C8 C7 H25 108.661 1.50 +SI7 C6 C7 H24 109.093 1.50 +SI7 C6 C7 H25 109.093 1.50 +SI7 H24 C7 H25 107.572 1.94 +SI7 C7 C6 C5 114.367 3.00 +SI7 C7 C6 H26 108.645 1.50 +SI7 C7 C6 H27 108.645 1.50 +SI7 C5 C6 H26 108.636 1.50 +SI7 C5 C6 H27 108.636 1.50 +SI7 H26 C6 H27 107.591 1.50 +SI7 C6 C5 C4 115.638 3.00 +SI7 C6 C5 S1 112.468 3.00 +SI7 C6 C5 H28 107.958 1.50 +SI7 C4 C5 S1 104.439 3.00 +SI7 C4 C5 H28 108.008 1.50 +SI7 S1 C5 H28 107.905 1.50 +SI7 C5 C4 N2 114.000 3.00 +SI7 C5 C4 C2 108.461 1.50 +SI7 C5 C4 H29 110.742 1.50 +SI7 N2 C4 C2 102.833 1.50 +SI7 N2 C4 H29 110.185 1.50 +SI7 C2 C4 H29 110.728 1.50 +SI7 C4 N2 C1 113.758 1.58 +SI7 C4 N2 H30 124.258 3.00 +SI7 C1 N2 H30 121.984 3.00 +SI7 C5 S1 C3 89.912 3.00 +SI7 S1 C3 C2 106.405 3.00 +SI7 S1 C3 H31 110.460 1.50 +SI7 S1 C3 H32 110.460 1.50 +SI7 C2 C3 H31 110.391 1.50 +SI7 C2 C3 H32 110.391 1.50 +SI7 H31 C3 H32 108.555 1.50 +SI7 C4 C2 C3 108.476 3.00 +SI7 C4 C2 N1 102.833 1.50 +SI7 C4 C2 H33 110.728 1.50 +SI7 C3 C2 N1 114.000 3.00 +SI7 C3 C2 H33 110.608 1.50 +SI7 N1 C2 H33 110.185 1.50 +SI7 C1 N1 C2 113.758 1.58 +SI7 C1 N1 H34 121.984 3.00 +SI7 C2 N1 H34 124.258 3.00 +SI7 N2 C1 O1 125.896 1.55 +SI7 N2 C1 N1 108.208 1.50 +SI7 O1 C1 N1 125.896 1.55 +SI7 N6 CU1 N4 115.518 14.693 +SI7 N6 CU1 O3 99.477 10.448 +SI7 N6 CU1 N5 115.518 14.693 +SI7 N4 CU1 O3 99.477 10.448 +SI7 N4 CU1 N5 115.518 14.693 +SI7 O3 CU1 N5 99.477 10.448 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SI7 const_27 C24 C23 N6 C22 0.000 0.0 1 +SI7 const_47 C26 C22 N6 C23 0.000 0.0 1 +SI7 const_sp2_sp2_3 N5 C16 C17 C18 0.000 0.0 1 +SI7 const_sp2_sp2_6 H9 C16 C17 H10 0.000 0.0 1 +SI7 const_sp2_sp2_7 C16 C17 C18 C19 0.000 0.0 1 +SI7 const_10 H10 C17 C18 H11 0.000 0.0 1 +SI7 const_11 C17 C18 C19 C15 0.000 0.0 1 +SI7 const_14 H11 C18 C19 H12 0.000 0.0 1 +SI7 const_15 N5 C15 C19 C18 0.000 0.0 1 +SI7 const_18 C14 C15 C19 H12 0.000 0.0 1 +SI7 sp2_sp3_14 C19 C15 C14 C13 -90.000 20.0 6 +SI7 sp3_sp3_31 N4 C13 C14 C15 180.000 10.0 3 +SI7 sp3_sp3_58 N3 C11 C12 N4 180.000 10.0 3 +SI7 sp2_sp3_26 C10 N3 C11 C12 120.000 20.0 6 +SI7 sp2_sp2_49 C9 C10 N3 C11 180.000 5.0 2 +SI7 sp2_sp2_52 O2 C10 N3 H19 180.000 5.0 2 +SI7 const_29 N6 C23 C24 C25 0.000 0.0 1 +SI7 const_32 H1 C23 C24 H2 0.000 0.0 1 +SI7 sp2_sp3_32 O2 C10 C9 C8 120.000 20.0 6 +SI7 sp3_sp3_76 C7 C8 C9 C10 180.000 10.0 3 +SI7 sp3_sp3_85 C6 C7 C8 C9 180.000 10.0 3 +SI7 sp3_sp3_94 C5 C6 C7 C8 180.000 10.0 3 +SI7 sp3_sp3_103 C4 C5 C6 C7 180.000 10.0 3 +SI7 sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 +SI7 sp3_sp3_113 C6 C5 S1 C3 60.000 10.0 3 +SI7 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 +SI7 sp3_sp3_10 C3 C2 C4 C5 -60.000 10.0 3 +SI7 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 +SI7 sp2_sp2_22 O1 C1 N2 H30 0.000 5.0 1 +SI7 sp3_sp3_28 C2 C3 S1 C5 -60.000 10.0 3 +SI7 const_33 C23 C24 C25 C26 0.000 0.0 1 +SI7 const_36 H2 C24 C25 H3 0.000 0.0 1 +SI7 sp3_sp3_19 C4 C2 C3 S1 60.000 10.0 3 +SI7 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +SI7 sp2_sp2_23 N2 C1 N1 C2 0.000 5.0 1 +SI7 sp2_sp2_26 O1 C1 N1 H34 0.000 5.0 1 +SI7 const_37 C24 C25 C26 C22 0.000 0.0 1 +SI7 const_40 H3 C25 C26 H4 0.000 0.0 1 +SI7 const_41 N6 C22 C26 C25 0.000 0.0 1 +SI7 const_44 C21 C22 C26 H4 0.000 0.0 1 +SI7 sp2_sp3_20 N6 C22 C21 C20 -90.000 20.0 6 +SI7 sp3_sp3_67 N4 C20 C21 C22 180.000 10.0 3 +SI7 sp3_sp3_52 C21 C20 N4 C13 180.000 10.0 3 +SI7 sp3_sp3_40 C14 C13 N4 C12 180.000 10.0 3 +SI7 sp3_sp3_47 C11 C12 N4 C13 -60.000 10.0 3 +SI7 const_sp2_sp2_1 C17 C16 N5 C15 0.000 0.0 1 +SI7 const_45 C19 C15 N5 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SI7 chir_1 C5 S1 C4 C6 positive +SI7 chir_2 C4 N2 C5 C2 positive +SI7 chir_3 C2 N1 C3 C4 negative +SI7 chir_4 N4 C12 C13 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SI7 plan-1 C21 0.020 +SI7 plan-1 C22 0.020 +SI7 plan-1 C23 0.020 +SI7 plan-1 C24 0.020 +SI7 plan-1 C25 0.020 +SI7 plan-1 C26 0.020 +SI7 plan-1 H1 0.020 +SI7 plan-1 H2 0.020 +SI7 plan-1 H3 0.020 +SI7 plan-1 H4 0.020 +SI7 plan-1 N6 0.020 +SI7 plan-2 C14 0.020 +SI7 plan-2 C15 0.020 +SI7 plan-2 C16 0.020 +SI7 plan-2 C17 0.020 +SI7 plan-2 C18 0.020 +SI7 plan-2 C19 0.020 +SI7 plan-2 H10 0.020 +SI7 plan-2 H11 0.020 +SI7 plan-2 H12 0.020 +SI7 plan-2 H9 0.020 +SI7 plan-2 N5 0.020 +SI7 plan-3 C10 0.020 +SI7 plan-3 C11 0.020 +SI7 plan-3 H19 0.020 +SI7 plan-3 N3 0.020 +SI7 plan-4 C10 0.020 +SI7 plan-4 C9 0.020 +SI7 plan-4 N3 0.020 +SI7 plan-4 O2 0.020 +SI7 plan-5 C1 0.020 +SI7 plan-5 C4 0.020 +SI7 plan-5 H30 0.020 +SI7 plan-5 N2 0.020 +SI7 plan-6 C1 0.020 +SI7 plan-6 C2 0.020 +SI7 plan-6 H34 0.020 +SI7 plan-6 N1 0.020 +SI7 plan-7 C1 0.020 +SI7 plan-7 N1 0.020 +SI7 plan-7 N2 0.020 +SI7 plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI7 ring-1 N6 YES +SI7 ring-1 C23 YES +SI7 ring-1 C24 YES +SI7 ring-1 C25 YES +SI7 ring-1 C26 YES +SI7 ring-1 C22 YES +SI7 ring-2 N5 YES +SI7 ring-2 C16 YES +SI7 ring-2 C17 YES +SI7 ring-2 C18 YES +SI7 ring-2 C19 YES +SI7 ring-2 C15 YES +SI7 ring-3 C5 NO +SI7 ring-3 C4 NO +SI7 ring-3 S1 NO +SI7 ring-3 C3 NO +SI7 ring-3 C2 NO +SI7 ring-4 C4 NO +SI7 ring-4 N2 NO +SI7 ring-4 C2 NO +SI7 ring-4 N1 NO +SI7 ring-4 C1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI7 acedrg 290 "dictionary generator" +SI7 acedrg_database 12 "data source" +SI7 rdkit 2019.09.1 "Chemoinformatics tool" +SI7 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SI7 servalcat 0.4.62 'optimization tool' diff --git a/s/SI8.cif b/s/SI8.cif new file mode 100644 index 0000000000..55330e24b2 --- /dev/null +++ b/s/SI8.cif @@ -0,0 +1,583 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SI8 SI8 . NON-POLYMER 74 37 . + +data_comp_SI8 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SI8 CU1 CU1 CU CU 1.00 24.401 25.555 -17.739 +SI8 N6 N6 N NRD6 0 24.713 27.075 -18.995 +SI8 C23 C23 C CR16 0 25.025 26.434 -20.132 +SI8 C24 C24 C CR16 0 24.124 26.186 -21.135 +SI8 C25 C25 C CR16 0 22.828 26.610 -20.970 +SI8 C26 C26 C CR16 0 22.478 27.271 -19.809 +SI8 C22 C22 C CR6 0 23.439 27.480 -18.820 +SI8 C21 C21 C CH2 0 23.094 28.217 -17.548 +SI8 C20 C20 C CH2 0 23.894 27.756 -16.323 +SI8 N4 N4 N N30 0 23.908 26.308 -15.915 +SI8 N5 N5 N NRD6 0 25.932 24.265 -17.743 +SI8 C16 C16 C CR16 0 25.851 23.099 -18.402 +SI8 C17 C17 C CR16 0 26.110 21.880 -17.828 +SI8 C18 C18 C CR16 0 26.483 21.844 -16.507 +SI8 C19 C19 C CR16 0 26.582 23.028 -15.803 +SI8 C15 C15 C CR6 0 26.299 24.233 -16.448 +SI8 C14 C14 C CH2 0 26.391 25.557 -15.738 +SI8 C13 C13 C CH2 0 25.074 25.920 -15.048 +SI8 C12 C12 C CH2 0 22.596 25.666 -15.548 +SI8 C11 C11 C CH2 0 21.888 26.129 -14.273 +SI8 N3 N3 N NH1 0 20.674 25.357 -13.990 +SI8 C10 C10 C C 0 19.453 25.600 -14.504 +SI8 O2 O2 O O 0 19.282 26.416 -15.424 +SI8 C9 C9 C CH2 0 18.270 24.873 -13.900 +SI8 C8 C8 C CH2 0 17.410 25.761 -13.003 +SI8 C7 C7 C CH2 0 17.990 26.115 -11.625 +SI8 C6 C6 C CH2 0 17.095 27.018 -10.767 +SI8 C5 C5 C CH1 0 17.673 27.494 -9.431 +SI8 C4 C4 C CH1 0 16.916 28.628 -8.653 +SI8 N2 N2 N NH1 0 15.485 28.464 -8.509 +SI8 S1 S1 S S2 0 17.768 26.167 -8.190 +SI8 C3 C3 C CH2 0 18.244 27.354 -6.940 +SI8 C2 C2 C CH1 0 17.395 28.603 -7.177 +SI8 N1 N1 N NH1 0 16.150 28.594 -6.441 +SI8 C1 C1 C CR5 0 15.067 28.474 -7.230 +SI8 O1 O1 O O 0 13.890 28.394 -6.846 +SI8 O3 O3 O OC -1 22.692 24.309 -18.370 +SI8 O4 O4 O OH1 0 22.848 23.618 -19.533 +SI8 H1 H1 H H 0 25.915 26.143 -20.244 +SI8 H2 H2 H H 0 24.388 25.731 -21.918 +SI8 H3 H3 H H 0 22.185 26.452 -21.643 +SI8 H4 H4 H H 0 21.604 27.565 -19.679 +SI8 H5 H5 H H 0 22.138 28.105 -17.366 +SI8 H6 H6 H H 0 23.253 29.172 -17.690 +SI8 H7 H7 H H 0 23.569 28.271 -15.554 +SI8 H8 H8 H H 0 24.824 28.036 -16.468 +SI8 H9 H9 H H 0 25.592 23.122 -19.309 +SI8 H10 H10 H H 0 26.036 21.085 -18.330 +SI8 H11 H11 H H 0 26.670 21.020 -16.085 +SI8 H12 H12 H H 0 26.833 23.026 -14.907 +SI8 H13 H13 H H 0 26.623 26.253 -16.386 +SI8 H14 H14 H H 0 27.109 25.517 -15.072 +SI8 H15 H15 H H 0 24.811 25.150 -14.498 +SI8 H16 H16 H H 0 25.254 26.660 -14.428 +SI8 H17 H17 H H 0 22.738 24.697 -15.474 +SI8 H18 H18 H H 0 21.971 25.796 -16.292 +SI8 H19 H19 H H 0 21.649 27.075 -14.358 +SI8 H20 H20 H H 0 22.497 26.044 -13.512 +SI8 H21 H21 H H 0 20.764 24.712 -13.404 +SI8 H22 H22 H H 0 18.589 24.103 -13.381 +SI8 H23 H23 H H 0 17.711 24.527 -14.628 +SI8 H24 H24 H H 0 16.545 25.316 -12.866 +SI8 H25 H25 H H 0 17.228 26.599 -13.483 +SI8 H26 H26 H H 0 18.858 26.558 -11.758 +SI8 H27 H27 H H 0 18.161 25.281 -11.136 +SI8 H28 H28 H H 0 16.261 26.537 -10.583 +SI8 H29 H29 H H 0 16.860 27.810 -11.298 +SI8 H30 H30 H H 0 18.605 27.817 -9.603 +SI8 H31 H31 H H 0 17.110 29.507 -9.059 +SI8 H32 H32 H H 0 14.928 28.387 -9.164 +SI8 H33 H33 H H 0 19.207 27.571 -7.018 +SI8 H34 H34 H H 0 18.077 26.989 -6.035 +SI8 H35 H35 H H 0 17.910 29.418 -6.963 +SI8 H36 H36 H H 0 16.090 28.645 -5.582 +SI8 H37 H37 H H 0 22.071 23.386 -19.843 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI8 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI8 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI8 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI8 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI8 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI8 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI8 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI8 C20 C(CC[6a]HH)(NCC)(H)2 +SI8 N4 N(CCHH)3 +SI8 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI8 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI8 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI8 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI8 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI8 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI8 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI8 C13 C(CC[6a]HH)(NCC)(H)2 +SI8 C12 C(CHHN)(NCC)(H)2 +SI8 C11 C(CHHN)(NCH)(H)2 +SI8 N3 N(CCHH)(CCO)(H) +SI8 C10 C(CCHH)(NCH)(O) +SI8 O2 O(CCN) +SI8 C9 C(CCHH)(CNO)(H)2 +SI8 C8 C(CCHH)2(H)2 +SI8 C7 C(CC[5]HH)(CCHH)(H)2 +SI8 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI8 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI8 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI8 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI8 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI8 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI8 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI8 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI8 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI8 O1 O(C[5]N[5]2) +SI8 O3 O(OH) +SI8 O4 O(H)(O) +SI8 H1 H(C[6a]C[6a]N[6a]) +SI8 H2 H(C[6a]C[6a]2) +SI8 H3 H(C[6a]C[6a]2) +SI8 H4 H(C[6a]C[6a]2) +SI8 H5 H(CC[6a]CH) +SI8 H6 H(CC[6a]CH) +SI8 H7 H(CCHN) +SI8 H8 H(CCHN) +SI8 H9 H(C[6a]C[6a]N[6a]) +SI8 H10 H(C[6a]C[6a]2) +SI8 H11 H(C[6a]C[6a]2) +SI8 H12 H(C[6a]C[6a]2) +SI8 H13 H(CC[6a]CH) +SI8 H14 H(CC[6a]CH) +SI8 H15 H(CCHN) +SI8 H16 H(CCHN) +SI8 H17 H(CCHN) +SI8 H18 H(CCHN) +SI8 H19 H(CCHN) +SI8 H20 H(CCHN) +SI8 H21 H(NCC) +SI8 H22 H(CCCH) +SI8 H23 H(CCCH) +SI8 H24 H(CCCH) +SI8 H25 H(CCCH) +SI8 H26 H(CCCH) +SI8 H27 H(CCCH) +SI8 H28 H(CC[5]CH) +SI8 H29 H(CC[5]CH) +SI8 H30 H(C[5]C[5,5]S[5]C) +SI8 H31 H(C[5,5]C[5,5]C[5]N[5]) +SI8 H32 H(N[5]C[5,5]C[5]) +SI8 H33 H(C[5]C[5,5]S[5]H) +SI8 H34 H(C[5]C[5,5]S[5]H) +SI8 H35 H(C[5,5]C[5,5]C[5]N[5]) +SI8 H36 H(N[5]C[5,5]C[5]) +SI8 H37 H(OO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SI8 N6 CU1 SING n 1.99 0.05 1.99 0.05 +SI8 O3 CU1 SING n 2.2 0.02 2.2 0.02 +SI8 CU1 N5 SING n 1.99 0.05 1.99 0.05 +SI8 CU1 N4 SING n 1.99 0.05 1.99 0.05 +SI8 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI8 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +SI8 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +SI8 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI8 C26 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI8 N6 C22 SINGLE y 1.347 0.0100 1.347 0.0100 +SI8 O3 O4 SINGLE n 1.362 0.0200 1.362 0.0200 +SI8 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +SI8 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +SI8 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +SI8 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +SI8 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +SI8 C21 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +SI8 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +SI8 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +SI8 C19 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +SI8 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +SI8 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +SI8 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +SI8 C12 C11 SINGLE n 1.519 0.0138 1.519 0.0138 +SI8 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI8 C14 C13 SINGLE n 1.528 0.0100 1.528 0.0100 +SI8 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +SI8 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +SI8 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +SI8 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +SI8 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +SI8 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +SI8 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI8 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +SI8 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +SI8 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +SI8 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +SI8 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI8 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +SI8 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI8 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI8 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +SI8 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +SI8 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +SI8 C24 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +SI8 C25 H3 SINGLE n 1.085 0.0150 0.944 0.0160 +SI8 C26 H4 SINGLE n 1.085 0.0150 0.931 0.0200 +SI8 C21 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +SI8 C21 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +SI8 C20 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C20 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C16 H9 SINGLE n 1.085 0.0150 0.943 0.0157 +SI8 C17 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +SI8 C18 H11 SINGLE n 1.085 0.0150 0.944 0.0160 +SI8 C19 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +SI8 C14 H13 SINGLE n 1.092 0.0100 0.979 0.0139 +SI8 C14 H14 SINGLE n 1.092 0.0100 0.979 0.0139 +SI8 C13 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C13 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C12 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C12 H18 SINGLE n 1.092 0.0100 0.981 0.0155 +SI8 C11 H19 SINGLE n 1.092 0.0100 0.979 0.0175 +SI8 C11 H20 SINGLE n 1.092 0.0100 0.979 0.0175 +SI8 N3 H21 SINGLE n 1.013 0.0120 0.874 0.0200 +SI8 C9 H22 SINGLE n 1.092 0.0100 0.981 0.0172 +SI8 C9 H23 SINGLE n 1.092 0.0100 0.981 0.0172 +SI8 C8 H24 SINGLE n 1.092 0.0100 0.982 0.0161 +SI8 C8 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +SI8 C7 H26 SINGLE n 1.092 0.0100 0.982 0.0163 +SI8 C7 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +SI8 C6 H28 SINGLE n 1.092 0.0100 0.980 0.0163 +SI8 C6 H29 SINGLE n 1.092 0.0100 0.980 0.0163 +SI8 C5 H30 SINGLE n 1.092 0.0100 1.000 0.0100 +SI8 C4 H31 SINGLE n 1.092 0.0100 0.987 0.0184 +SI8 N2 H32 SINGLE n 1.013 0.0120 0.863 0.0172 +SI8 C3 H33 SINGLE n 1.092 0.0100 0.990 0.0100 +SI8 C3 H34 SINGLE n 1.092 0.0100 0.990 0.0100 +SI8 C2 H35 SINGLE n 1.092 0.0100 0.987 0.0184 +SI8 N1 H36 SINGLE n 1.013 0.0120 0.863 0.0172 +SI8 O4 H37 SINGLE n 0.966 0.0059 0.868 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SI8 CU1 O3 O4 109.47 5.0 +SI8 C23 N6 C22 117.958 1.50 +SI8 C24 C23 N6 123.607 1.50 +SI8 C24 C23 H1 118.470 1.50 +SI8 N6 C23 H1 117.931 1.50 +SI8 C25 C24 C23 118.416 1.50 +SI8 C25 C24 H2 120.859 1.50 +SI8 C23 C24 H2 120.724 1.50 +SI8 C24 C25 C26 119.034 1.50 +SI8 C24 C25 H3 120.498 1.50 +SI8 C26 C25 H3 120.467 1.50 +SI8 C25 C26 C22 119.320 1.50 +SI8 C25 C26 H4 120.564 1.50 +SI8 C22 C26 H4 120.117 1.50 +SI8 C26 C22 N6 121.656 1.50 +SI8 C26 C22 C21 121.629 1.89 +SI8 N6 C22 C21 116.715 1.50 +SI8 C22 C21 C20 111.100 1.50 +SI8 C22 C21 H5 109.126 1.50 +SI8 C22 C21 H6 109.126 1.50 +SI8 C20 C21 H5 109.564 1.50 +SI8 C20 C21 H6 109.564 1.50 +SI8 H5 C21 H6 107.895 1.50 +SI8 C21 C20 N4 114.325 3.00 +SI8 C21 C20 H7 108.636 1.50 +SI8 C21 C20 H8 108.636 1.50 +SI8 N4 C20 H7 108.350 1.50 +SI8 N4 C20 H8 108.350 1.50 +SI8 H7 C20 H8 107.729 1.50 +SI8 C20 N4 C12 112.624 3.00 +SI8 C20 N4 C13 112.624 3.00 +SI8 C12 N4 C13 112.624 3.00 +SI8 C16 N5 C15 117.958 1.50 +SI8 C17 C16 N5 123.607 1.50 +SI8 C17 C16 H9 118.470 1.50 +SI8 N5 C16 H9 117.931 1.50 +SI8 C16 C17 C18 118.416 1.50 +SI8 C16 C17 H10 120.724 1.50 +SI8 C18 C17 H10 120.859 1.50 +SI8 C17 C18 C19 119.034 1.50 +SI8 C17 C18 H11 120.498 1.50 +SI8 C19 C18 H11 120.467 1.50 +SI8 C18 C19 C15 119.320 1.50 +SI8 C18 C19 H12 120.564 1.50 +SI8 C15 C19 H12 120.117 1.50 +SI8 N5 C15 C19 121.656 1.50 +SI8 N5 C15 C14 116.715 1.50 +SI8 C19 C15 C14 121.629 1.89 +SI8 C15 C14 C13 111.100 1.50 +SI8 C15 C14 H13 109.126 1.50 +SI8 C15 C14 H14 109.126 1.50 +SI8 C13 C14 H13 109.564 1.50 +SI8 C13 C14 H14 109.564 1.50 +SI8 H13 C14 H14 107.895 1.50 +SI8 N4 C13 C14 114.325 3.00 +SI8 N4 C13 H15 108.350 1.50 +SI8 N4 C13 H16 108.350 1.50 +SI8 C14 C13 H15 108.636 1.50 +SI8 C14 C13 H16 108.636 1.50 +SI8 H15 C13 H16 107.729 1.50 +SI8 N4 C12 C11 112.766 3.00 +SI8 N4 C12 H17 109.141 1.50 +SI8 N4 C12 H18 109.141 1.50 +SI8 C11 C12 H17 108.988 1.50 +SI8 C11 C12 H18 108.988 1.50 +SI8 H17 C12 H18 107.919 1.50 +SI8 C12 C11 N3 110.875 3.00 +SI8 C12 C11 H19 109.465 1.50 +SI8 C12 C11 H20 109.465 1.50 +SI8 N3 C11 H19 109.159 1.50 +SI8 N3 C11 H20 109.159 1.50 +SI8 H19 C11 H20 107.969 1.50 +SI8 C10 N3 C11 123.124 2.41 +SI8 C10 N3 H21 117.928 3.00 +SI8 C11 N3 H21 118.948 2.54 +SI8 O2 C10 N3 121.672 1.50 +SI8 O2 C10 C9 121.605 1.50 +SI8 N3 C10 C9 116.724 2.00 +SI8 C10 C9 C8 112.779 1.69 +SI8 C10 C9 H22 108.933 1.50 +SI8 C10 C9 H23 108.933 1.50 +SI8 C8 C9 H22 108.951 1.50 +SI8 C8 C9 H23 108.951 1.50 +SI8 H22 C9 H23 107.827 1.56 +SI8 C9 C8 C7 113.986 3.00 +SI8 C9 C8 H24 108.843 1.50 +SI8 C9 C8 H25 108.843 1.50 +SI8 C7 C8 H24 108.606 1.80 +SI8 C7 C8 H25 108.606 1.80 +SI8 H24 C8 H25 107.566 1.82 +SI8 C8 C7 C6 112.579 3.00 +SI8 C8 C7 H26 108.661 1.50 +SI8 C8 C7 H27 108.661 1.50 +SI8 C6 C7 H26 109.093 1.50 +SI8 C6 C7 H27 109.093 1.50 +SI8 H26 C7 H27 107.572 1.94 +SI8 C7 C6 C5 114.367 3.00 +SI8 C7 C6 H28 108.645 1.50 +SI8 C7 C6 H29 108.645 1.50 +SI8 C5 C6 H28 108.636 1.50 +SI8 C5 C6 H29 108.636 1.50 +SI8 H28 C6 H29 107.591 1.50 +SI8 C6 C5 C4 115.638 3.00 +SI8 C6 C5 S1 112.468 3.00 +SI8 C6 C5 H30 107.958 1.50 +SI8 C4 C5 S1 104.439 3.00 +SI8 C4 C5 H30 108.008 1.50 +SI8 S1 C5 H30 107.905 1.50 +SI8 C5 C4 N2 114.000 3.00 +SI8 C5 C4 C2 108.461 1.50 +SI8 C5 C4 H31 110.742 1.50 +SI8 N2 C4 C2 102.833 1.50 +SI8 N2 C4 H31 110.185 1.50 +SI8 C2 C4 H31 110.728 1.50 +SI8 C4 N2 C1 113.758 1.58 +SI8 C4 N2 H32 124.258 3.00 +SI8 C1 N2 H32 121.984 3.00 +SI8 C5 S1 C3 89.912 3.00 +SI8 S1 C3 C2 106.405 3.00 +SI8 S1 C3 H33 110.460 1.50 +SI8 S1 C3 H34 110.460 1.50 +SI8 C2 C3 H33 110.391 1.50 +SI8 C2 C3 H34 110.391 1.50 +SI8 H33 C3 H34 108.555 1.50 +SI8 C4 C2 C3 108.476 3.00 +SI8 C4 C2 N1 102.833 1.50 +SI8 C4 C2 H35 110.728 1.50 +SI8 C3 C2 N1 114.000 3.00 +SI8 C3 C2 H35 110.608 1.50 +SI8 N1 C2 H35 110.185 1.50 +SI8 C1 N1 C2 113.758 1.58 +SI8 C1 N1 H36 121.984 3.00 +SI8 C2 N1 H36 124.258 3.00 +SI8 N2 C1 O1 125.896 1.55 +SI8 N2 C1 N1 108.208 1.50 +SI8 O1 C1 N1 125.896 1.55 +SI8 O3 O4 H37 109.712 3.00 +SI8 N4 CU1 N5 119.312 12.281 +SI8 N4 CU1 O3 93.453 7.082 +SI8 N4 CU1 N6 119.312 12.281 +SI8 N5 CU1 O3 93.453 7.082 +SI8 N5 CU1 N6 119.312 12.281 +SI8 O3 CU1 N6 93.453 7.082 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SI8 const_27 C24 C23 N6 C22 0.000 0.0 1 +SI8 const_45 C26 C22 N6 C23 0.000 0.0 1 +SI8 const_sp2_sp2_3 N5 C16 C17 C18 0.000 0.0 1 +SI8 const_sp2_sp2_6 H9 C16 C17 H10 0.000 0.0 1 +SI8 const_sp2_sp2_7 C16 C17 C18 C19 0.000 0.0 1 +SI8 const_10 H10 C17 C18 H11 0.000 0.0 1 +SI8 const_11 C17 C18 C19 C15 0.000 0.0 1 +SI8 const_14 H11 C18 C19 H12 0.000 0.0 1 +SI8 const_15 N5 C15 C19 C18 0.000 0.0 1 +SI8 const_18 C14 C15 C19 H12 0.000 0.0 1 +SI8 sp2_sp3_20 N5 C15 C14 C13 -90.000 20.0 6 +SI8 sp3_sp3_67 N4 C13 C14 C15 180.000 10.0 3 +SI8 sp3_sp3_58 N3 C11 C12 N4 180.000 10.0 3 +SI8 sp2_sp3_32 C10 N3 C11 C12 120.000 20.0 6 +SI8 sp2_sp2_49 C9 C10 N3 C11 180.000 5.0 2 +SI8 sp2_sp2_52 O2 C10 N3 H21 180.000 5.0 2 +SI8 const_29 N6 C23 C24 C25 0.000 0.0 1 +SI8 const_32 H1 C23 C24 H2 0.000 0.0 1 +SI8 sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 +SI8 sp3_sp3_76 C7 C8 C9 C10 180.000 10.0 3 +SI8 sp3_sp3_85 C6 C7 C8 C9 180.000 10.0 3 +SI8 sp3_sp3_94 C5 C6 C7 C8 180.000 10.0 3 +SI8 sp3_sp3_103 C4 C5 C6 C7 180.000 10.0 3 +SI8 sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 +SI8 sp3_sp3_113 C6 C5 S1 C3 60.000 10.0 3 +SI8 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 +SI8 sp3_sp3_10 C3 C2 C4 C5 -60.000 10.0 3 +SI8 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 +SI8 sp2_sp2_22 O1 C1 N2 H32 0.000 5.0 1 +SI8 sp3_sp3_28 C2 C3 S1 C5 -60.000 10.0 3 +SI8 const_33 C23 C24 C25 C26 0.000 0.0 1 +SI8 const_36 H2 C24 C25 H3 0.000 0.0 1 +SI8 sp3_sp3_19 C4 C2 C3 S1 60.000 10.0 3 +SI8 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +SI8 sp2_sp2_23 N2 C1 N1 C2 0.000 5.0 1 +SI8 sp2_sp2_26 O1 C1 N1 H36 0.000 5.0 1 +SI8 const_37 C24 C25 C26 C22 0.000 0.0 1 +SI8 const_40 H3 C25 C26 H4 0.000 0.0 1 +SI8 const_41 N6 C22 C26 C25 0.000 0.0 1 +SI8 const_44 C21 C22 C26 H4 0.000 0.0 1 +SI8 sp2_sp3_14 C26 C22 C21 C20 -90.000 20.0 6 +SI8 sp3_sp3_31 N4 C20 C21 C22 180.000 10.0 3 +SI8 sp3_sp3_40 C21 C20 N4 C12 180.000 10.0 3 +SI8 sp3_sp3_52 C14 C13 N4 C20 180.000 10.0 3 +SI8 sp3_sp3_47 C11 C12 N4 C20 -60.000 10.0 3 +SI8 const_sp2_sp2_1 C17 C16 N5 C15 0.000 0.0 1 +SI8 const_47 C19 C15 N5 C16 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SI8 chir_1 C5 S1 C4 C6 positive +SI8 chir_2 C4 N2 C5 C2 positive +SI8 chir_3 C2 N1 C3 C4 negative +SI8 chir_4 N4 C12 C20 C13 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SI8 plan-1 C21 0.020 +SI8 plan-1 C22 0.020 +SI8 plan-1 C23 0.020 +SI8 plan-1 C24 0.020 +SI8 plan-1 C25 0.020 +SI8 plan-1 C26 0.020 +SI8 plan-1 H1 0.020 +SI8 plan-1 H2 0.020 +SI8 plan-1 H3 0.020 +SI8 plan-1 H4 0.020 +SI8 plan-1 N6 0.020 +SI8 plan-2 C14 0.020 +SI8 plan-2 C15 0.020 +SI8 plan-2 C16 0.020 +SI8 plan-2 C17 0.020 +SI8 plan-2 C18 0.020 +SI8 plan-2 C19 0.020 +SI8 plan-2 H10 0.020 +SI8 plan-2 H11 0.020 +SI8 plan-2 H12 0.020 +SI8 plan-2 H9 0.020 +SI8 plan-2 N5 0.020 +SI8 plan-3 C10 0.020 +SI8 plan-3 C11 0.020 +SI8 plan-3 H21 0.020 +SI8 plan-3 N3 0.020 +SI8 plan-4 C10 0.020 +SI8 plan-4 C9 0.020 +SI8 plan-4 N3 0.020 +SI8 plan-4 O2 0.020 +SI8 plan-5 C1 0.020 +SI8 plan-5 C4 0.020 +SI8 plan-5 H32 0.020 +SI8 plan-5 N2 0.020 +SI8 plan-6 C1 0.020 +SI8 plan-6 C2 0.020 +SI8 plan-6 H36 0.020 +SI8 plan-6 N1 0.020 +SI8 plan-7 C1 0.020 +SI8 plan-7 N1 0.020 +SI8 plan-7 N2 0.020 +SI8 plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI8 ring-1 N6 YES +SI8 ring-1 C23 YES +SI8 ring-1 C24 YES +SI8 ring-1 C25 YES +SI8 ring-1 C26 YES +SI8 ring-1 C22 YES +SI8 ring-2 N5 YES +SI8 ring-2 C16 YES +SI8 ring-2 C17 YES +SI8 ring-2 C18 YES +SI8 ring-2 C19 YES +SI8 ring-2 C15 YES +SI8 ring-3 C5 NO +SI8 ring-3 C4 NO +SI8 ring-3 S1 NO +SI8 ring-3 C3 NO +SI8 ring-3 C2 NO +SI8 ring-4 C4 NO +SI8 ring-4 N2 NO +SI8 ring-4 C2 NO +SI8 ring-4 N1 NO +SI8 ring-4 C1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI8 acedrg 290 "dictionary generator" +SI8 acedrg_database 12 "data source" +SI8 rdkit 2019.09.1 "Chemoinformatics tool" +SI8 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SI8 servalcat 0.4.62 'optimization tool' diff --git a/s/SI9.cif b/s/SI9.cif new file mode 100644 index 0000000000..6531b316f0 --- /dev/null +++ b/s/SI9.cif @@ -0,0 +1,601 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SI9 SI9 "[CuII(biot-bu-dpea)]2+" NON-POLYMER 77 37 . + +data_comp_SI9 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SI9 CU1 CU1 CU CU 0.00 27.210 25.097 -16.116 +SI9 O3 O3 O O 0 14.766 28.318 -7.081 +SI9 C9 C9 C CR5 0 15.925 27.968 -7.351 +SI9 N1 N1 N NH1 0 16.769 27.324 -6.525 +SI9 N2 N2 N NH1 0 16.562 28.174 -8.518 +SI9 C10 C10 C CH1 0 17.930 27.697 -8.524 +SI9 C8 C8 C CH1 0 18.036 26.998 -7.143 +SI9 C7 C7 C CH2 0 18.236 25.496 -7.349 +SI9 S1 S1 S S2 0 17.575 25.113 -8.966 +SI9 C6 C6 C CH1 0 18.295 26.646 -9.631 +SI9 C5 C5 C CH2 0 17.864 26.939 -11.071 +SI9 C4 C4 C CH2 0 18.430 26.021 -12.163 +SI9 C3 C3 C CH2 0 18.123 26.477 -13.598 +SI9 C2 C2 C CH2 0 18.624 25.573 -14.721 +SI9 C1 C1 C C 0 20.125 25.629 -14.908 +SI9 N6 N6 N NH1 0 20.857 24.581 -14.486 +SI9 O1 O1 O O 0 20.652 26.625 -15.430 +SI9 C28 C28 C CH2 0 22.311 24.465 -14.504 +SI9 C27 C27 C CH2 0 22.866 24.122 -15.894 +SI9 C12 C12 C CH2 0 24.261 24.677 -16.180 +SI9 C11 C11 C CH2 0 24.748 24.505 -17.618 +SI9 N3 N3 N N30 0 26.231 24.773 -17.823 +SI9 N5 N5 N NRD6 0 26.975 26.960 -15.441 +SI9 N4 N4 N NRD6 0 27.420 23.386 -15.107 +SI9 C26 C26 C CH2 0 26.573 26.068 -18.500 +SI9 C25 C25 C CH2 0 26.340 27.381 -17.747 +SI9 C24 C24 C CR6 0 27.309 27.545 -16.608 +SI9 C23 C23 C CR16 0 28.494 28.268 -16.747 +SI9 C22 C22 C CR16 0 29.343 28.393 -15.665 +SI9 C21 C21 C CR16 0 28.998 27.802 -14.474 +SI9 C20 C20 C CR16 0 27.813 27.114 -14.403 +SI9 C19 C19 C CH2 0 27.041 23.603 -18.297 +SI9 C18 C18 C CH2 0 27.280 22.435 -17.337 +SI9 C17 C17 C CR6 0 28.096 22.856 -16.145 +SI9 C16 C16 C CR16 0 29.481 22.703 -16.107 +SI9 C15 C15 C CR16 0 30.176 23.101 -14.982 +SI9 C14 C14 C CR16 0 29.484 23.634 -13.923 +SI9 C13 C13 C CR16 0 28.120 23.745 -14.021 +SI9 H1 H1 H H 0 16.555 27.122 -5.714 +SI9 H2 H2 H H 0 16.176 28.574 -9.178 +SI9 H3 H3 H H 0 18.549 28.464 -8.567 +SI9 H4 H4 H H 0 18.779 27.378 -6.616 +SI9 H5 H5 H H 0 19.199 25.267 -7.305 +SI9 H6 H6 H H 0 17.759 24.985 -6.649 +SI9 H7 H7 H H 0 19.290 26.540 -9.631 +SI9 H8 H8 H H 0 16.886 26.893 -11.111 +SI9 H9 H9 H H 0 18.119 27.862 -11.284 +SI9 H10 H10 H H 0 19.405 25.961 -12.059 +SI9 H11 H11 H H 0 18.066 25.117 -12.037 +SI9 H12 H12 H H 0 17.149 26.572 -13.690 +SI9 H13 H13 H H 0 18.513 27.370 -13.724 +SI9 H14 H14 H H 0 18.351 24.648 -14.536 +SI9 H15 H15 H H 0 18.193 25.846 -15.559 +SI9 H16 H16 H H 0 20.445 23.886 -14.146 +SI9 H17 H17 H H 0 22.695 25.309 -14.184 +SI9 H18 H18 H H 0 22.579 23.763 -13.877 +SI9 H19 H19 H H 0 22.894 23.144 -15.988 +SI9 H20 H20 H H 0 22.244 24.463 -16.574 +SI9 H21 H21 H H 0 24.270 25.635 -15.962 +SI9 H22 H22 H H 0 24.895 24.237 -15.577 +SI9 H23 H23 H H 0 24.541 23.590 -17.911 +SI9 H24 H24 H H 0 24.230 25.110 -18.190 +SI9 H25 H25 H H 0 26.063 26.110 -19.338 +SI9 H26 H26 H H 0 27.522 26.049 -18.749 +SI9 H27 H27 H H 0 25.427 27.407 -17.397 +SI9 H28 H28 H H 0 26.441 28.133 -18.368 +SI9 H29 H29 H H 0 28.708 28.661 -17.563 +SI9 H30 H30 H H 0 30.149 28.877 -15.743 +SI9 H31 H31 H H 0 29.560 27.872 -13.720 +SI9 H32 H32 H H 0 27.582 26.703 -13.587 +SI9 H33 H33 H H 0 26.607 23.245 -19.101 +SI9 H34 H34 H H 0 27.925 23.927 -18.575 +SI9 H35 H35 H H 0 27.748 21.716 -17.810 +SI9 H36 H36 H H 0 26.423 22.078 -17.029 +SI9 H37 H37 H H 0 29.931 22.339 -16.837 +SI9 H38 H38 H H 0 31.114 23.006 -14.941 +SI9 H39 H39 H H 0 29.935 23.913 -13.143 +SI9 H40 H40 H H 0 27.647 24.120 -13.296 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SI9 O3 O(C[5]N[5]2) +SI9 C9 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SI9 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SI9 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SI9 C10 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SI9 C8 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SI9 C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SI9 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SI9 C6 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SI9 C5 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SI9 C4 C(CC[5]HH)(CCHH)(H)2 +SI9 C3 C(CCHH)2(H)2 +SI9 C2 C(CCHH)(CNO)(H)2 +SI9 C1 C(CCHH)(NCH)(O) +SI9 N6 N(CCHH)(CCO)(H) +SI9 O1 O(CCN) +SI9 C28 C(CCHH)(NCH)(H)2 +SI9 C27 C(CCHH)(CHHN)(H)2 +SI9 C12 C(CCHH)(CHHN)(H)2 +SI9 C11 C(CCHH)(NCC)(H)2 +SI9 N3 N(CCHH)3 +SI9 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI9 N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SI9 C26 C(CC[6a]HH)(NCC)(H)2 +SI9 C25 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI9 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI9 C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI9 C22 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI9 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI9 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI9 C19 C(CC[6a]HH)(NCC)(H)2 +SI9 C18 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SI9 C17 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SI9 C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SI9 C15 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SI9 C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SI9 C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SI9 H1 H(N[5]C[5,5]C[5]) +SI9 H2 H(N[5]C[5,5]C[5]) +SI9 H3 H(C[5,5]C[5,5]C[5]N[5]) +SI9 H4 H(C[5,5]C[5,5]C[5]N[5]) +SI9 H5 H(C[5]C[5,5]S[5]H) +SI9 H6 H(C[5]C[5,5]S[5]H) +SI9 H7 H(C[5]C[5,5]S[5]C) +SI9 H8 H(CC[5]CH) +SI9 H9 H(CC[5]CH) +SI9 H10 H(CCCH) +SI9 H11 H(CCCH) +SI9 H12 H(CCCH) +SI9 H13 H(CCCH) +SI9 H14 H(CCCH) +SI9 H15 H(CCCH) +SI9 H16 H(NCC) +SI9 H17 H(CCHN) +SI9 H18 H(CCHN) +SI9 H19 H(CCCH) +SI9 H20 H(CCCH) +SI9 H21 H(CCCH) +SI9 H22 H(CCCH) +SI9 H23 H(CCHN) +SI9 H24 H(CCHN) +SI9 H25 H(CCHN) +SI9 H26 H(CCHN) +SI9 H27 H(CC[6a]CH) +SI9 H28 H(CC[6a]CH) +SI9 H29 H(C[6a]C[6a]2) +SI9 H30 H(C[6a]C[6a]2) +SI9 H31 H(C[6a]C[6a]2) +SI9 H32 H(C[6a]C[6a]N[6a]) +SI9 H33 H(CCHN) +SI9 H34 H(CCHN) +SI9 H35 H(CC[6a]CH) +SI9 H36 H(CC[6a]CH) +SI9 H37 H(C[6a]C[6a]2) +SI9 H38 H(C[6a]C[6a]2) +SI9 H39 H(C[6a]C[6a]2) +SI9 H40 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SI9 N3 CU1 SING n 1.97 0.03 1.97 0.03 +SI9 N4 CU1 SING n 1.97 0.03 1.97 0.03 +SI9 CU1 N5 SING n 1.97 0.03 1.97 0.03 +SI9 C19 C18 SINGLE n 1.528 0.0100 1.528 0.0100 +SI9 N3 C19 SINGLE n 1.469 0.0150 1.469 0.0150 +SI9 C18 C17 SINGLE n 1.503 0.0100 1.503 0.0100 +SI9 N3 C26 SINGLE n 1.469 0.0150 1.469 0.0150 +SI9 C26 C25 SINGLE n 1.528 0.0100 1.528 0.0100 +SI9 C17 C16 SINGLE y 1.394 0.0100 1.394 0.0100 +SI9 C16 C15 DOUBLE y 1.381 0.0133 1.381 0.0133 +SI9 C11 N3 SINGLE n 1.479 0.0171 1.479 0.0171 +SI9 C12 C11 SINGLE n 1.518 0.0186 1.518 0.0186 +SI9 N4 C17 DOUBLE y 1.347 0.0100 1.347 0.0100 +SI9 C15 C14 SINGLE y 1.373 0.0137 1.373 0.0137 +SI9 C25 C24 SINGLE n 1.503 0.0100 1.503 0.0100 +SI9 C27 C12 SINGLE n 1.523 0.0111 1.523 0.0111 +SI9 C28 C27 SINGLE n 1.521 0.0200 1.521 0.0200 +SI9 N4 C13 SINGLE y 1.342 0.0111 1.342 0.0111 +SI9 C14 C13 DOUBLE y 1.373 0.0197 1.373 0.0197 +SI9 C24 C23 SINGLE y 1.394 0.0100 1.394 0.0100 +SI9 N5 C24 DOUBLE y 1.347 0.0100 1.347 0.0100 +SI9 C1 O1 DOUBLE n 1.234 0.0183 1.234 0.0183 +SI9 C23 C22 DOUBLE y 1.381 0.0133 1.381 0.0133 +SI9 N5 C20 SINGLE y 1.342 0.0111 1.342 0.0111 +SI9 N6 C28 SINGLE n 1.456 0.0106 1.456 0.0106 +SI9 C1 N6 SINGLE n 1.338 0.0100 1.338 0.0100 +SI9 C2 C1 SINGLE n 1.510 0.0100 1.510 0.0100 +SI9 C22 C21 SINGLE y 1.373 0.0137 1.373 0.0137 +SI9 C3 C2 SINGLE n 1.517 0.0200 1.517 0.0200 +SI9 C21 C20 DOUBLE y 1.373 0.0197 1.373 0.0197 +SI9 C4 C3 SINGLE n 1.521 0.0200 1.521 0.0200 +SI9 C5 C4 SINGLE n 1.530 0.0100 1.530 0.0100 +SI9 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SI9 C10 C6 SINGLE n 1.556 0.0200 1.556 0.0200 +SI9 S1 C6 SINGLE n 1.818 0.0148 1.818 0.0148 +SI9 N2 C10 SINGLE n 1.446 0.0100 1.446 0.0100 +SI9 C9 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +SI9 C10 C8 SINGLE n 1.547 0.0194 1.547 0.0194 +SI9 C7 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +SI9 O3 C9 DOUBLE n 1.240 0.0100 1.240 0.0100 +SI9 C9 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +SI9 C8 C7 SINGLE n 1.529 0.0100 1.529 0.0100 +SI9 N1 C8 SINGLE n 1.447 0.0100 1.447 0.0100 +SI9 N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +SI9 N2 H2 SINGLE n 1.013 0.0120 0.863 0.0172 +SI9 C10 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +SI9 C8 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +SI9 C7 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +SI9 C7 H6 SINGLE n 1.092 0.0100 0.990 0.0100 +SI9 C6 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +SI9 C5 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +SI9 C5 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +SI9 C4 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +SI9 C4 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +SI9 C3 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +SI9 C3 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +SI9 C2 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +SI9 C2 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +SI9 N6 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +SI9 C28 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +SI9 C28 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +SI9 C27 H19 SINGLE n 1.092 0.0100 0.982 0.0161 +SI9 C27 H20 SINGLE n 1.092 0.0100 0.982 0.0161 +SI9 C12 H21 SINGLE n 1.092 0.0100 0.982 0.0163 +SI9 C12 H22 SINGLE n 1.092 0.0100 0.982 0.0163 +SI9 C11 H23 SINGLE n 1.092 0.0100 0.980 0.0176 +SI9 C11 H24 SINGLE n 1.092 0.0100 0.980 0.0176 +SI9 C26 H25 SINGLE n 1.092 0.0100 0.981 0.0155 +SI9 C26 H26 SINGLE n 1.092 0.0100 0.981 0.0155 +SI9 C25 H27 SINGLE n 1.092 0.0100 0.979 0.0139 +SI9 C25 H28 SINGLE n 1.092 0.0100 0.979 0.0139 +SI9 C23 H29 SINGLE n 1.085 0.0150 0.931 0.0200 +SI9 C22 H30 SINGLE n 1.085 0.0150 0.944 0.0160 +SI9 C21 H31 SINGLE n 1.085 0.0150 0.943 0.0187 +SI9 C20 H32 SINGLE n 1.085 0.0150 0.943 0.0157 +SI9 C19 H33 SINGLE n 1.092 0.0100 0.981 0.0155 +SI9 C19 H34 SINGLE n 1.092 0.0100 0.981 0.0155 +SI9 C18 H35 SINGLE n 1.092 0.0100 0.979 0.0139 +SI9 C18 H36 SINGLE n 1.092 0.0100 0.979 0.0139 +SI9 C16 H37 SINGLE n 1.085 0.0150 0.931 0.0200 +SI9 C15 H38 SINGLE n 1.085 0.0150 0.944 0.0160 +SI9 C14 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +SI9 C13 H40 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SI9 N2 C9 O3 125.896 1.55 +SI9 N2 C9 N1 108.208 1.50 +SI9 O3 C9 N1 125.896 1.55 +SI9 C9 N1 C8 113.758 1.58 +SI9 C9 N1 H1 121.984 3.00 +SI9 C8 N1 H1 124.258 3.00 +SI9 C10 N2 C9 113.758 1.58 +SI9 C10 N2 H2 124.258 3.00 +SI9 C9 N2 H2 121.984 3.00 +SI9 C6 C10 N2 114.000 3.00 +SI9 C6 C10 C8 108.461 1.50 +SI9 C6 C10 H3 110.742 1.50 +SI9 N2 C10 C8 102.833 1.50 +SI9 N2 C10 H3 110.185 1.50 +SI9 C8 C10 H3 110.728 1.50 +SI9 C10 C8 C7 108.476 3.00 +SI9 C10 C8 N1 102.833 1.50 +SI9 C10 C8 H4 110.728 1.50 +SI9 C7 C8 N1 114.000 3.00 +SI9 C7 C8 H4 110.608 1.50 +SI9 N1 C8 H4 110.185 1.50 +SI9 S1 C7 C8 106.405 3.00 +SI9 S1 C7 H5 110.460 1.50 +SI9 S1 C7 H6 110.460 1.50 +SI9 C8 C7 H5 110.391 1.50 +SI9 C8 C7 H6 110.391 1.50 +SI9 H5 C7 H6 108.555 1.50 +SI9 C6 S1 C7 89.912 3.00 +SI9 C5 C6 C10 115.638 3.00 +SI9 C5 C6 S1 112.468 3.00 +SI9 C5 C6 H7 107.958 1.50 +SI9 C10 C6 S1 104.439 3.00 +SI9 C10 C6 H7 108.008 1.50 +SI9 S1 C6 H7 107.905 1.50 +SI9 C4 C5 C6 114.367 3.00 +SI9 C4 C5 H8 108.645 1.50 +SI9 C4 C5 H9 108.645 1.50 +SI9 C6 C5 H8 108.636 1.50 +SI9 C6 C5 H9 108.636 1.50 +SI9 H8 C5 H9 107.591 1.50 +SI9 C3 C4 C5 112.579 3.00 +SI9 C3 C4 H10 108.661 1.50 +SI9 C3 C4 H11 108.661 1.50 +SI9 C5 C4 H10 109.093 1.50 +SI9 C5 C4 H11 109.093 1.50 +SI9 H10 C4 H11 107.572 1.94 +SI9 C2 C3 C4 113.986 3.00 +SI9 C2 C3 H12 108.843 1.50 +SI9 C2 C3 H13 108.843 1.50 +SI9 C4 C3 H12 108.606 1.80 +SI9 C4 C3 H13 108.606 1.80 +SI9 H12 C3 H13 107.566 1.82 +SI9 C1 C2 C3 112.779 1.69 +SI9 C1 C2 H14 108.933 1.50 +SI9 C1 C2 H15 108.933 1.50 +SI9 C3 C2 H14 108.951 1.50 +SI9 C3 C2 H15 108.951 1.50 +SI9 H14 C2 H15 107.827 1.56 +SI9 O1 C1 N6 121.672 1.50 +SI9 O1 C1 C2 121.605 1.50 +SI9 N6 C1 C2 116.724 2.00 +SI9 C28 N6 C1 124.354 3.00 +SI9 C28 N6 H16 118.140 3.00 +SI9 C1 N6 H16 117.506 3.00 +SI9 C27 C28 N6 112.594 1.78 +SI9 C27 C28 H17 109.172 2.35 +SI9 C27 C28 H18 109.172 2.35 +SI9 N6 C28 H17 108.989 1.50 +SI9 N6 C28 H18 108.989 1.50 +SI9 H17 C28 H18 107.932 1.94 +SI9 C12 C27 C28 112.862 2.37 +SI9 C12 C27 H19 108.910 1.50 +SI9 C12 C27 H20 108.910 1.50 +SI9 C28 C27 H19 108.991 1.50 +SI9 C28 C27 H20 108.991 1.50 +SI9 H19 C27 H20 107.958 2.23 +SI9 C11 C12 C27 112.983 2.96 +SI9 C11 C12 H21 109.022 1.50 +SI9 C11 C12 H22 109.022 1.50 +SI9 C27 C12 H21 108.910 1.50 +SI9 C27 C12 H22 108.910 1.50 +SI9 H21 C12 H22 107.958 2.23 +SI9 N3 C11 C12 114.249 3.00 +SI9 N3 C11 H23 108.829 1.76 +SI9 N3 C11 H24 108.829 1.76 +SI9 C12 C11 H23 108.929 1.50 +SI9 C12 C11 H24 108.929 1.50 +SI9 H23 C11 H24 107.637 1.50 +SI9 C19 N3 C26 112.624 3.00 +SI9 C19 N3 C11 114.336 3.00 +SI9 C26 N3 C11 114.336 3.00 +SI9 C24 N5 C20 117.958 1.50 +SI9 C17 N4 C13 117.958 1.50 +SI9 N3 C26 C25 114.325 3.00 +SI9 N3 C26 H25 108.350 1.50 +SI9 N3 C26 H26 108.350 1.50 +SI9 C25 C26 H25 108.636 1.50 +SI9 C25 C26 H26 108.636 1.50 +SI9 H25 C26 H26 107.729 1.50 +SI9 C26 C25 C24 111.100 1.50 +SI9 C26 C25 H27 109.564 1.50 +SI9 C26 C25 H28 109.564 1.50 +SI9 C24 C25 H27 109.126 1.50 +SI9 C24 C25 H28 109.126 1.50 +SI9 H27 C25 H28 107.895 1.50 +SI9 C25 C24 C23 121.629 1.89 +SI9 C25 C24 N5 116.715 1.50 +SI9 C23 C24 N5 121.656 1.50 +SI9 C24 C23 C22 119.320 1.50 +SI9 C24 C23 H29 120.117 1.50 +SI9 C22 C23 H29 120.564 1.50 +SI9 C23 C22 C21 119.034 1.50 +SI9 C23 C22 H30 120.467 1.50 +SI9 C21 C22 H30 120.498 1.50 +SI9 C22 C21 C20 118.416 1.50 +SI9 C22 C21 H31 120.859 1.50 +SI9 C20 C21 H31 120.724 1.50 +SI9 N5 C20 C21 123.607 1.50 +SI9 N5 C20 H32 117.931 1.50 +SI9 C21 C20 H32 118.470 1.50 +SI9 C18 C19 N3 114.325 3.00 +SI9 C18 C19 H33 108.636 1.50 +SI9 C18 C19 H34 108.636 1.50 +SI9 N3 C19 H33 108.350 1.50 +SI9 N3 C19 H34 108.350 1.50 +SI9 H33 C19 H34 107.729 1.50 +SI9 C19 C18 C17 111.100 1.50 +SI9 C19 C18 H35 109.564 1.50 +SI9 C19 C18 H36 109.564 1.50 +SI9 C17 C18 H35 109.126 1.50 +SI9 C17 C18 H36 109.126 1.50 +SI9 H35 C18 H36 107.895 1.50 +SI9 C18 C17 C16 121.629 1.89 +SI9 C18 C17 N4 116.715 1.50 +SI9 C16 C17 N4 121.656 1.50 +SI9 C17 C16 C15 119.320 1.50 +SI9 C17 C16 H37 120.117 1.50 +SI9 C15 C16 H37 120.564 1.50 +SI9 C16 C15 C14 119.034 1.50 +SI9 C16 C15 H38 120.467 1.50 +SI9 C14 C15 H38 120.498 1.50 +SI9 C15 C14 C13 118.416 1.50 +SI9 C15 C14 H39 120.859 1.50 +SI9 C13 C14 H39 120.724 1.50 +SI9 N4 C13 C14 123.607 1.50 +SI9 N4 C13 H40 117.931 1.50 +SI9 C14 C13 H40 118.470 1.50 +SI9 N3 CU1 N4 109.602 10.832 +SI9 N3 CU1 N5 109.602 10.832 +SI9 N4 CU1 N5 109.602 10.832 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SI9 sp3_sp3_106 C2 C3 C4 C5 180.000 10.0 3 +SI9 sp3_sp3_97 C1 C2 C3 C4 180.000 10.0 3 +SI9 sp2_sp3_32 O1 C1 C2 C3 120.000 20.0 6 +SI9 sp2_sp2_45 C2 C1 N6 C28 180.000 5.0 2 +SI9 sp2_sp2_48 O1 C1 N6 H16 180.000 5.0 2 +SI9 sp2_sp3_26 C1 N6 C28 C27 120.000 20.0 6 +SI9 sp3_sp3_88 C12 C27 C28 N6 180.000 10.0 3 +SI9 sp3_sp3_79 C11 C12 C27 C28 180.000 10.0 3 +SI9 sp3_sp3_70 N3 C11 C12 C27 180.000 10.0 3 +SI9 sp3_sp3_65 C12 C11 N3 C19 -60.000 10.0 3 +SI9 sp2_sp2_49 N2 C9 N1 C8 0.000 5.0 1 +SI9 sp2_sp2_52 O3 C9 N1 H1 0.000 5.0 1 +SI9 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 +SI9 sp2_sp2_4 O3 C9 N2 H2 0.000 5.0 1 +SI9 sp3_sp3_49 C25 C26 N3 C19 180.000 10.0 3 +SI9 sp3_sp3_44 C18 C19 N3 C26 -60.000 10.0 3 +SI9 const_23 C23 C24 N5 C20 0.000 0.0 1 +SI9 const_43 C21 C20 N5 C24 0.000 0.0 1 +SI9 const_sp2_sp2_5 C16 C17 N4 C13 0.000 0.0 1 +SI9 const_41 C14 C13 N4 C17 0.000 0.0 1 +SI9 sp3_sp3_55 C24 C25 C26 N3 180.000 10.0 3 +SI9 sp2_sp3_20 C23 C24 C25 C26 -90.000 20.0 6 +SI9 const_25 C22 C23 C24 N5 0.000 0.0 1 +SI9 const_28 H29 C23 C24 C25 0.000 0.0 1 +SI9 const_29 C21 C22 C23 C24 0.000 0.0 1 +SI9 const_32 H30 C22 C23 H29 0.000 0.0 1 +SI9 const_33 C20 C21 C22 C23 0.000 0.0 1 +SI9 const_36 H31 C21 C22 H30 0.000 0.0 1 +SI9 const_37 N5 C20 C21 C22 0.000 0.0 1 +SI9 const_40 H32 C20 C21 H31 0.000 0.0 1 +SI9 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 +SI9 sp3_sp3_34 C17 C18 C19 N3 180.000 10.0 3 +SI9 sp2_sp3_14 C16 C17 C18 C19 -90.000 20.0 6 +SI9 const_sp2_sp2_7 C15 C16 C17 N4 0.000 0.0 1 +SI9 const_10 H37 C16 C17 C18 0.000 0.0 1 +SI9 const_11 C14 C15 C16 C17 0.000 0.0 1 +SI9 const_14 H38 C15 C16 H37 0.000 0.0 1 +SI9 const_15 C13 C14 C15 C16 0.000 0.0 1 +SI9 const_18 H39 C14 C15 H38 0.000 0.0 1 +SI9 const_19 N4 C13 C14 C15 0.000 0.0 1 +SI9 const_22 H40 C13 C14 H39 0.000 0.0 1 +SI9 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 +SI9 sp3_sp3_25 C6 C10 C8 C7 60.000 10.0 3 +SI9 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 +SI9 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 +SI9 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 +SI9 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 +SI9 sp3_sp3_124 C4 C5 C6 C10 180.000 10.0 3 +SI9 sp3_sp3_115 C3 C4 C5 C6 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SI9 chir_1 C10 N2 C6 C8 positive +SI9 chir_2 C8 N1 C7 C10 negative +SI9 chir_3 C6 S1 C10 C5 positive +SI9 chir_4 N3 C19 C26 C11 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SI9 plan-1 C20 0.020 +SI9 plan-1 C21 0.020 +SI9 plan-1 C22 0.020 +SI9 plan-1 C23 0.020 +SI9 plan-1 C24 0.020 +SI9 plan-1 C25 0.020 +SI9 plan-1 H29 0.020 +SI9 plan-1 H30 0.020 +SI9 plan-1 H31 0.020 +SI9 plan-1 H32 0.020 +SI9 plan-1 N5 0.020 +SI9 plan-2 C13 0.020 +SI9 plan-2 C14 0.020 +SI9 plan-2 C15 0.020 +SI9 plan-2 C16 0.020 +SI9 plan-2 C17 0.020 +SI9 plan-2 C18 0.020 +SI9 plan-2 H37 0.020 +SI9 plan-2 H38 0.020 +SI9 plan-2 H39 0.020 +SI9 plan-2 H40 0.020 +SI9 plan-2 N4 0.020 +SI9 plan-3 C9 0.020 +SI9 plan-3 N1 0.020 +SI9 plan-3 N2 0.020 +SI9 plan-3 O3 0.020 +SI9 plan-4 C8 0.020 +SI9 plan-4 C9 0.020 +SI9 plan-4 H1 0.020 +SI9 plan-4 N1 0.020 +SI9 plan-5 C10 0.020 +SI9 plan-5 C9 0.020 +SI9 plan-5 H2 0.020 +SI9 plan-5 N2 0.020 +SI9 plan-6 C1 0.020 +SI9 plan-6 C2 0.020 +SI9 plan-6 N6 0.020 +SI9 plan-6 O1 0.020 +SI9 plan-7 C1 0.020 +SI9 plan-7 C28 0.020 +SI9 plan-7 H16 0.020 +SI9 plan-7 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SI9 ring-1 C9 NO +SI9 ring-1 N1 NO +SI9 ring-1 N2 NO +SI9 ring-1 C10 NO +SI9 ring-1 C8 NO +SI9 ring-2 N5 YES +SI9 ring-2 C24 YES +SI9 ring-2 C23 YES +SI9 ring-2 C22 YES +SI9 ring-2 C21 YES +SI9 ring-2 C20 YES +SI9 ring-3 N4 YES +SI9 ring-3 C17 YES +SI9 ring-3 C16 YES +SI9 ring-3 C15 YES +SI9 ring-3 C14 YES +SI9 ring-3 C13 YES +SI9 ring-4 C10 NO +SI9 ring-4 C8 NO +SI9 ring-4 C7 NO +SI9 ring-4 S1 NO +SI9 ring-4 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SI9 acedrg 290 "dictionary generator" +SI9 acedrg_database 12 "data source" +SI9 rdkit 2019.09.1 "Chemoinformatics tool" +SI9 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SI9 servalcat 0.4.62 'optimization tool' diff --git a/s/SIR.cif b/s/SIR.cif new file mode 100644 index 0000000000..c959dcc961 --- /dev/null +++ b/s/SIR.cif @@ -0,0 +1,759 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SIR SIR "COBALT SIROHYDROCHLORIN" NON-POLYMER 98 62 . + +data_comp_SIR + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SIR CO CO CO CO 4.00 3.463 -40.138 -6.092 +SIR CHA CHA C C1 0 4.235 -41.026 -9.247 +SIR CHB CHB C C1 0 5.518 -42.580 -4.943 +SIR CHC CHC C C1 0 3.360 -38.733 -3.141 +SIR CHD CHD C C1 0 0.708 -38.489 -7.116 +SIR NA NA N NRD5 -1 4.814 -41.381 -6.926 +SIR C1A C1A C CR5 0 5.121 -41.422 -8.257 +SIR C2A C2A C CT 0 6.565 -41.894 -8.477 +SIR CMA CMA C CH3 0 6.813 -42.555 -9.856 +SIR CDA CDA C CH2 0 7.567 -40.698 -8.280 +SIR CEA CEA C C 0 7.395 -39.477 -9.176 +SIR O4A O4A O OC -1 8.092 -39.421 -10.212 +SIR O3A O3A O O 0 6.577 -38.610 -8.805 +SIR CAA CAA C CH2 0 6.383 -44.398 -7.419 +SIR CBA CBA C CH2 0 7.282 -45.321 -6.593 +SIR CCA CCA C C 0 6.875 -46.783 -6.647 +SIR O1A O1A O O 0 6.174 -47.232 -5.715 +SIR O2A O2A O OC -1 7.261 -47.464 -7.620 +SIR C4A C4A C CR5 0 5.629 -42.279 -6.295 +SIR NB NB N NRD5 -1 4.163 -40.643 -4.249 +SIR C2B C2B C CT 0 5.159 -41.941 -2.425 +SIR CMB CMB C CH3 0 4.850 -43.290 -1.728 +SIR CDB CDB C CH2 0 6.678 -41.585 -2.207 +SIR CEB CEB C C 0 7.233 -40.327 -2.862 +SIR O3B O3B O OC -1 7.098 -39.251 -2.243 +SIR O4B O4B O O 0 7.803 -40.455 -3.966 +SIR CAB CAB C CH2 0 3.874 -40.495 -0.553 +SIR CBB CBB C CH2 0 4.708 -39.465 0.194 +SIR CCB CCB C C 0 4.146 -39.147 1.565 +SIR O1B O1B O OC -1 3.262 -38.269 1.647 +SIR O2B O2B O O 0 4.594 -39.780 2.544 +SIR C4B C4B C CR5 0 3.951 -39.992 -3.130 +SIR NC NC N NRD5 -1 2.195 -38.823 -5.252 +SIR C1C C1C C CR5 0 2.390 -38.250 -4.038 +SIR C2C C2C C CR5 0 1.459 -37.239 -3.840 +SIR CDC CDC C CH2 0 1.337 -36.371 -2.619 +SIR CEC CEC C C 0 2.297 -35.188 -2.556 +SIR O3C O3C O OC -1 2.263 -34.364 -3.499 +SIR O4C O4C O O 0 3.064 -35.103 -1.568 +SIR C3C C3C C CR5 0 0.700 -37.174 -4.990 +SIR CAC CAC C CH2 0 -0.433 -36.224 -5.280 +SIR CBC CBC C CH2 0 -1.806 -36.780 -4.913 +SIR CCC CCC C C 0 -2.983 -35.930 -5.383 +SIR O1C O1C O O 0 -3.532 -35.177 -4.551 +SIR O2C O2C O OC -1 -3.337 -36.030 -6.576 +SIR C4C C4C C CR5 0 1.155 -38.173 -5.832 +SIR ND ND N NRD5 -1 2.614 -39.760 -7.908 +SIR C1D C1D C CR5 0 1.387 -39.200 -8.114 +SIR C2D C2D C CR5 0 0.974 -39.441 -9.413 +SIR CAD CAD C CH2 0 -0.336 -38.997 -10.012 +SIR CBD CBD C CH2 0 -1.502 -39.941 -9.729 +SIR CCD CCD C C 0 -2.878 -39.358 -10.039 +SIR O1D O1D O O 0 -3.420 -39.675 -11.119 +SIR O2D O2D O OC -1 -3.394 -38.594 -9.196 +SIR C3D C3D C CR5 0 1.980 -40.164 -10.028 +SIR CDD CDD C CH2 0 2.003 -40.683 -11.438 +SIR CED CED C C 0 1.605 -42.146 -11.603 +SIR C3B C3B C CR5 0 4.285 -40.759 -1.977 +SIR O4D O4D O OC -1 0.480 -42.495 -11.177 +SIR C1B C1B C CH1 0 4.575 -42.009 -3.896 +SIR O3D O3D O O 0 2.423 -42.921 -12.154 +SIR C3A C3A C CH1 0 6.665 -42.873 -7.250 +SIR C4D C4D C CR5 0 2.987 -40.332 -9.085 +SIR HHA HHA H H 0 4.471 -41.225 -10.138 +SIR HHB HHB H H 0 6.115 -43.238 -4.619 +SIR HHC HHC H H 0 3.500 -38.203 -2.366 +SIR HHD HHD H H 0 -0.130 -38.121 -7.357 +SIR HMA1 HMA1 H H 0 7.672 -43.020 -9.850 +SIR HMA2 HMA2 H H 0 6.826 -41.872 -10.554 +SIR HMA3 HMA3 H H 0 6.099 -43.188 -10.057 +SIR HDA1 HDA1 H H 0 8.474 -41.035 -8.400 +SIR HDA2 HDA2 H H 0 7.502 -40.391 -7.358 +SIR HAA1 HAA1 H H 0 5.446 -44.577 -7.173 +SIR HAA2 HAA2 H H 0 6.485 -44.652 -8.356 +SIR HBA1 HBA1 H H 0 7.271 -45.030 -5.656 +SIR HBA2 HBA2 H H 0 8.204 -45.241 -6.917 +SIR HMB1 HMB1 H H 0 3.887 -43.462 -1.746 +SIR HMB2 HMB2 H H 0 5.150 -43.260 -0.798 +SIR HMB3 HMB3 H H 0 5.315 -44.016 -2.191 +SIR HDB1 HDB1 H H 0 7.214 -42.339 -2.515 +SIR HDB2 HDB2 H H 0 6.831 -41.506 -1.247 +SIR HAB1 HAB1 H H 0 2.945 -40.184 -0.553 +SIR HAB2 HAB2 H H 0 3.899 -41.328 -0.043 +SIR HBB1 HBB1 H H 0 4.755 -38.632 -0.322 +SIR HBB2 HBB2 H H 0 5.627 -39.792 0.305 +SIR HDC1 HDC1 H H 0 1.489 -36.928 -1.822 +SIR HDC2 HDC2 H H 0 0.420 -36.022 -2.559 +SIR HAC1 HAC1 H H 0 -0.431 -35.999 -6.236 +SIR HAC2 HAC2 H H 0 -0.292 -35.383 -4.792 +SIR HBC1 HBC1 H H 0 -1.857 -36.873 -3.934 +SIR HBC2 HBC2 H H 0 -1.896 -37.681 -5.300 +SIR HAD1 HAD1 H H 0 -0.242 -38.899 -10.984 +SIR HAD2 HAD2 H H 0 -0.565 -38.106 -9.669 +SIR HBD1 HBD1 H H 0 -1.478 -40.197 -8.778 +SIR HBD2 HBD2 H H 0 -1.382 -40.761 -10.260 +SIR HDD1 HDD1 H H 0 2.911 -40.573 -11.799 +SIR HDD2 HDD2 H H 0 1.403 -40.141 -11.997 +SIR H1B H1B H H 0 3.774 -42.590 -3.922 +SIR H3A H3A H H 0 7.547 -42.764 -6.807 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SIR CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +SIR CHB C(C[5]C[5]N[5]H)(C[5]C[5]N[5])(H) +SIR CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +SIR CHD C(C[5a]C[5a]N[5a])2(H) +SIR NA N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SIR C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +SIR C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SIR CMA C(C[5]C[5]2C)(H)3 +SIR CDA C(C[5]C[5]2C)(COO)(H)2 +SIR CEA C(CC[5]HH)(O)2 +SIR O4A O(CCO) +SIR O3A O(CCO) +SIR CAA C(C[5]C[5]2H)(CCHH)(H)2 +SIR CBA C(CC[5]HH)(COO)(H)2 +SIR CCA C(CCHH)(O)2 +SIR O1A O(CCO) +SIR O2A O(CCO) +SIR C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +SIR NB N[5](C[5]C[5]CH)(C[5]C[5]C){3|C<4>} +SIR C2B C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(CH3){1|C<3>} +SIR CMB C(C[5]C[5]2C)(H)3 +SIR CDB C(C[5]C[5]2C)(COO)(H)2 +SIR CEB C(CC[5]HH)(O)2 +SIR O3B O(CCO) +SIR O4B O(CCO) +SIR CAB C(C[5]C[5]2)(CCHH)(H)2 +SIR CBB C(CC[5]HH)(COO)(H)2 +SIR CCB C(CCHH)(O)2 +SIR O1B O(CCO) +SIR O2B O(CCO) +SIR C4B C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|H<1>,2|C<4>} +SIR NC N[5a](C[5a]C[5a]C)2{2|C<4>} +SIR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +SIR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SIR CDC C(C[5a]C[5a]2)(COO)(H)2 +SIR CEC C(CC[5a]HH)(O)2 +SIR O3C O(CCO) +SIR O4C O(CCO) +SIR C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SIR CAC C(C[5a]C[5a]2)(CCHH)(H)2 +SIR CBC C(CC[5a]HH)(COO)(H)2 +SIR CCC C(CCHH)(O)2 +SIR O1C O(CCO) +SIR O2C O(CCO) +SIR C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +SIR ND N[5a](C[5a]C[5a]C)2{2|C<4>} +SIR C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +SIR C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SIR CAD C(C[5a]C[5a]2)(CCHH)(H)2 +SIR CBD C(CC[5a]HH)(COO)(H)2 +SIR CCD C(CCHH)(O)2 +SIR O1D O(CCO) +SIR O2D O(CCO) +SIR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SIR CDD C(C[5a]C[5a]2)(COO)(H)2 +SIR CED C(CC[5a]HH)(O)2 +SIR C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH){1|C<3>,1|H<1>} +SIR O4D O(CCO) +SIR C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H)(H){1|C<3>,1|C<4>} +SIR O3D O(CCO) +SIR C3A C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SIR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +SIR HHA H(CC[5a]C[5]) +SIR HHB H(CC[5]2) +SIR HHC H(CC[5a]C[5]) +SIR HHD H(CC[5a]2) +SIR HMA1 H(CC[5]HH) +SIR HMA2 H(CC[5]HH) +SIR HMA3 H(CC[5]HH) +SIR HDA1 H(CC[5]CH) +SIR HDA2 H(CC[5]CH) +SIR HAA1 H(CC[5]CH) +SIR HAA2 H(CC[5]CH) +SIR HBA1 H(CCCH) +SIR HBA2 H(CCCH) +SIR HMB1 H(CC[5]HH) +SIR HMB2 H(CC[5]HH) +SIR HMB3 H(CC[5]HH) +SIR HDB1 H(CC[5]CH) +SIR HDB2 H(CC[5]CH) +SIR HAB1 H(CC[5]CH) +SIR HAB2 H(CC[5]CH) +SIR HBB1 H(CCCH) +SIR HBB2 H(CCCH) +SIR HDC1 H(CC[5a]CH) +SIR HDC2 H(CC[5a]CH) +SIR HAC1 H(CC[5a]CH) +SIR HAC2 H(CC[5a]CH) +SIR HBC1 H(CCCH) +SIR HBC2 H(CCCH) +SIR HAD1 H(CC[5a]CH) +SIR HAD2 H(CC[5a]CH) +SIR HBD1 H(CCCH) +SIR HBD2 H(CCCH) +SIR HDD1 H(CC[5a]CH) +SIR HDD2 H(CC[5a]CH) +SIR H1B H(C[5]C[5]N[5]C) +SIR H3A H(C[5]C[5]2C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SIR NA CO SING n 1.87 0.05 1.87 0.05 +SIR NB CO SING n 1.87 0.05 1.87 0.05 +SIR NC CO SING n 1.87 0.05 1.87 0.05 +SIR ND CO SING n 1.87 0.05 1.87 0.05 +SIR CHA C1A DOUBLE n 1.381 0.0136 1.381 0.0136 +SIR CHA C4D SINGLE n 1.435 0.0190 1.435 0.0190 +SIR CHB C4A DOUBLE n 1.377 0.0200 1.377 0.0200 +SIR CHB C1B SINGLE n 1.511 0.0200 1.511 0.0200 +SIR CHC C4B SINGLE n 1.391 0.0200 1.391 0.0200 +SIR CHC C1C DOUBLE n 1.411 0.0200 1.411 0.0200 +SIR CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +SIR CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +SIR NA C1A SINGLE n 1.366 0.0200 1.366 0.0200 +SIR NA C4A SINGLE n 1.357 0.0200 1.357 0.0200 +SIR C1A C2A SINGLE n 1.524 0.0126 1.524 0.0126 +SIR C2A CMA SINGLE n 1.535 0.0100 1.535 0.0100 +SIR C2A CDA SINGLE n 1.549 0.0142 1.549 0.0142 +SIR C2A C3A SINGLE n 1.555 0.0100 1.555 0.0100 +SIR CDA CEA SINGLE n 1.518 0.0135 1.518 0.0135 +SIR CEA O3A DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CEA O4A SINGLE n 1.249 0.0161 1.249 0.0161 +SIR CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +SIR CAA C3A SINGLE n 1.544 0.0100 1.544 0.0100 +SIR CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +SIR CCA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CCA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +SIR C4A C3A SINGLE n 1.518 0.0114 1.518 0.0114 +SIR NB C4B SINGLE n 1.301 0.0200 1.301 0.0200 +SIR NB C1B SINGLE n 1.468 0.0118 1.468 0.0118 +SIR C2B CMB SINGLE n 1.524 0.0145 1.524 0.0145 +SIR C2B CDB SINGLE n 1.549 0.0151 1.549 0.0151 +SIR C2B C3B SINGLE n 1.519 0.0156 1.519 0.0156 +SIR C2B C1B SINGLE n 1.551 0.0175 1.551 0.0175 +SIR CDB CEB SINGLE n 1.518 0.0135 1.518 0.0135 +SIR CEB O3B SINGLE n 1.249 0.0161 1.249 0.0161 +SIR CEB O4B DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CAB CBB SINGLE n 1.519 0.0200 1.519 0.0200 +SIR CAB C3B SINGLE n 1.493 0.0106 1.493 0.0106 +SIR CBB CCB SINGLE n 1.515 0.0121 1.515 0.0121 +SIR CCB O1B SINGLE n 1.249 0.0161 1.249 0.0161 +SIR CCB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR C4B C3B DOUBLE n 1.398 0.0200 1.398 0.0200 +SIR NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +SIR NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +SIR C1C C2C SINGLE y 1.385 0.0129 1.385 0.0129 +SIR C2C CDC SINGLE n 1.498 0.0100 1.498 0.0100 +SIR C2C C3C DOUBLE y 1.372 0.0200 1.372 0.0200 +SIR CDC CEC SINGLE n 1.524 0.0124 1.524 0.0124 +SIR CEC O3C SINGLE n 1.253 0.0138 1.253 0.0138 +SIR CEC O4C DOUBLE n 1.253 0.0138 1.253 0.0138 +SIR C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +SIR C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +SIR CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +SIR CBC CCC SINGLE n 1.526 0.0100 1.526 0.0100 +SIR CCC O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CCC O2C SINGLE n 1.249 0.0161 1.249 0.0161 +SIR ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +SIR ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +SIR C1D C2D DOUBLE y 1.374 0.0147 1.374 0.0147 +SIR C2D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +SIR C2D C3D SINGLE y 1.373 0.0200 1.373 0.0200 +SIR CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +SIR CBD CCD SINGLE n 1.526 0.0100 1.526 0.0100 +SIR CCD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +SIR CCD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +SIR C3D CDD SINGLE n 1.498 0.0100 1.498 0.0100 +SIR C3D C4D DOUBLE y 1.385 0.0129 1.385 0.0129 +SIR CDD CED SINGLE n 1.524 0.0124 1.524 0.0124 +SIR CED O3D DOUBLE n 1.253 0.0138 1.253 0.0138 +SIR CED O4D SINGLE n 1.253 0.0138 1.253 0.0138 +SIR CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +SIR CHB HHB SINGLE n 1.085 0.0150 0.945 0.0200 +SIR CHC HHC SINGLE n 1.085 0.0150 0.953 0.0193 +SIR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +SIR CMA HMA1 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CMA HMA2 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CMA HMA3 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CDA HDA1 SINGLE n 1.092 0.0100 0.974 0.0127 +SIR CDA HDA2 SINGLE n 1.092 0.0100 0.974 0.0127 +SIR CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +SIR CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +SIR CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +SIR CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +SIR CMB HMB1 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CMB HMB2 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CMB HMB3 SINGLE n 1.092 0.0100 0.976 0.0200 +SIR CDB HDB1 SINGLE n 1.092 0.0100 0.974 0.0127 +SIR CDB HDB2 SINGLE n 1.092 0.0100 0.974 0.0127 +SIR CAB HAB1 SINGLE n 1.092 0.0100 0.980 0.0162 +SIR CAB HAB2 SINGLE n 1.092 0.0100 0.980 0.0162 +SIR CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0111 +SIR CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0111 +SIR CDC HDC1 SINGLE n 1.092 0.0100 0.984 0.0100 +SIR CDC HDC2 SINGLE n 1.092 0.0100 0.984 0.0100 +SIR CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +SIR CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +SIR CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +SIR CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +SIR CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +SIR CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +SIR CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +SIR CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +SIR CDD HDD1 SINGLE n 1.092 0.0100 0.984 0.0100 +SIR CDD HDD2 SINGLE n 1.092 0.0100 0.984 0.0100 +SIR C1B H1B SINGLE n 1.092 0.0100 0.989 0.0127 +SIR C3A H3A SINGLE n 1.092 0.0100 0.993 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SIR C1A CHA C4D 126.159 3.00 +SIR C1A CHA HHA 116.964 1.50 +SIR C4D CHA HHA 116.878 3.00 +SIR C4A CHB C1B 126.760 3.00 +SIR C4A CHB HHB 116.717 3.00 +SIR C1B CHB HHB 116.523 2.54 +SIR C4B CHC C1C 127.798 1.50 +SIR C4B CHC HHC 116.242 1.50 +SIR C1C CHC HHC 115.960 3.00 +SIR C4C CHD C1D 124.237 3.00 +SIR C4C CHD HHD 117.882 3.00 +SIR C1D CHD HHD 117.882 3.00 +SIR C1A NA C4A 108.742 1.50 +SIR CHA C1A NA 124.805 1.50 +SIR CHA C1A C2A 122.016 2.57 +SIR NA C1A C2A 113.179 1.50 +SIR C1A C2A CMA 110.864 1.70 +SIR C1A C2A CDA 111.549 3.00 +SIR C1A C2A C3A 103.889 3.00 +SIR CMA C2A CDA 110.533 1.50 +SIR CMA C2A C3A 111.605 1.50 +SIR CDA C2A C3A 107.876 3.00 +SIR C2A CMA HMA1 109.463 1.50 +SIR C2A CMA HMA2 109.463 1.50 +SIR C2A CMA HMA3 109.463 1.50 +SIR HMA1 CMA HMA2 109.332 1.58 +SIR HMA1 CMA HMA3 109.332 1.58 +SIR HMA2 CMA HMA3 109.332 1.58 +SIR C2A CDA CEA 112.827 3.00 +SIR C2A CDA HDA1 108.553 1.50 +SIR C2A CDA HDA2 108.553 1.50 +SIR CEA CDA HDA1 108.667 1.50 +SIR CEA CDA HDA2 108.667 1.50 +SIR HDA1 CDA HDA2 107.489 1.50 +SIR CDA CEA O3A 117.000 3.00 +SIR CDA CEA O4A 117.000 3.00 +SIR O3A CEA O4A 125.999 3.00 +SIR CBA CAA C3A 112.683 3.00 +SIR CBA CAA HAA1 108.901 1.50 +SIR CBA CAA HAA2 108.901 1.50 +SIR C3A CAA HAA1 108.813 1.50 +SIR C3A CAA HAA2 108.813 1.50 +SIR HAA1 CAA HAA2 107.711 1.50 +SIR CAA CBA CCA 113.560 3.00 +SIR CAA CBA HBA1 108.907 1.50 +SIR CAA CBA HBA2 108.907 1.50 +SIR CCA CBA HBA1 108.600 1.50 +SIR CCA CBA HBA2 108.600 1.50 +SIR HBA1 CBA HBA2 107.539 1.50 +SIR CBA CCA O1A 118.035 1.95 +SIR CBA CCA O2A 118.035 1.95 +SIR O1A CCA O2A 123.930 1.82 +SIR CHB C4A NA 123.471 3.00 +SIR CHB C4A C3A 124.795 3.00 +SIR NA C4A C3A 111.733 1.78 +SIR C4B NB C1B 108.128 3.00 +SIR CMB C2B CDB 110.533 1.50 +SIR CMB C2B C3B 110.412 3.00 +SIR CMB C2B C1B 113.530 3.00 +SIR CDB C2B C3B 111.549 3.00 +SIR CDB C2B C1B 113.530 3.00 +SIR C3B C2B C1B 103.889 3.00 +SIR C2B CMB HMB1 109.520 1.50 +SIR C2B CMB HMB2 109.520 1.50 +SIR C2B CMB HMB3 109.520 1.50 +SIR HMB1 CMB HMB2 109.332 1.58 +SIR HMB1 CMB HMB3 109.332 1.58 +SIR HMB2 CMB HMB3 109.332 1.58 +SIR C2B CDB CEB 112.827 3.00 +SIR C2B CDB HDB1 108.553 1.50 +SIR C2B CDB HDB2 108.553 1.50 +SIR CEB CDB HDB1 108.667 1.50 +SIR CEB CDB HDB2 108.667 1.50 +SIR HDB1 CDB HDB2 107.489 1.50 +SIR CDB CEB O3B 117.000 3.00 +SIR CDB CEB O4B 117.000 3.00 +SIR O3B CEB O4B 125.999 3.00 +SIR CBB CAB C3B 113.455 3.00 +SIR CBB CAB HAB1 109.251 3.00 +SIR CBB CAB HAB2 109.251 3.00 +SIR C3B CAB HAB1 108.737 1.50 +SIR C3B CAB HAB2 108.737 1.50 +SIR HAB1 CAB HAB2 107.902 2.14 +SIR CAB CBB CCB 113.745 3.00 +SIR CAB CBB HBB1 111.034 3.00 +SIR CAB CBB HBB2 111.034 3.00 +SIR CCB CBB HBB1 108.600 1.50 +SIR CCB CBB HBB2 108.600 1.50 +SIR HBB1 CBB HBB2 107.539 1.50 +SIR CBB CCB O1B 118.035 1.95 +SIR CBB CCB O2B 118.035 1.95 +SIR O1B CCB O2B 123.930 1.82 +SIR CHC C4B NB 123.549 3.00 +SIR CHC C4B C3B 126.310 3.00 +SIR NB C4B C3B 110.141 3.00 +SIR C1C NC C4C 105.249 3.00 +SIR CHC C1C NC 122.751 3.00 +SIR CHC C1C C2C 128.506 3.00 +SIR NC C1C C2C 108.743 1.50 +SIR C1C C2C CDC 127.313 3.00 +SIR C1C C2C C3C 108.632 3.00 +SIR CDC C2C C3C 124.054 3.00 +SIR C2C CDC CEC 115.773 1.50 +SIR C2C CDC HDC1 108.892 1.50 +SIR C2C CDC HDC2 108.892 1.50 +SIR CEC CDC HDC1 108.334 1.50 +SIR CEC CDC HDC2 108.334 1.50 +SIR HDC1 CDC HDC2 107.858 1.50 +SIR CDC CEC O3C 117.724 3.00 +SIR CDC CEC O4C 117.716 3.00 +SIR O3C CEC O4C 124.544 2.16 +SIR C2C C3C CAC 125.352 3.00 +SIR C2C C3C C4C 108.632 3.00 +SIR CAC C3C C4C 126.016 3.00 +SIR C3C CAC CBC 113.932 3.00 +SIR C3C CAC HAC1 109.001 1.50 +SIR C3C CAC HAC2 109.001 1.50 +SIR CBC CAC HAC1 108.631 1.50 +SIR CBC CAC HAC2 108.631 1.50 +SIR HAC1 CAC HAC2 107.419 2.31 +SIR CAC CBC CCC 114.716 3.00 +SIR CAC CBC HBC1 108.790 1.50 +SIR CAC CBC HBC2 108.790 1.50 +SIR CCC CBC HBC1 108.586 1.50 +SIR CCC CBC HBC2 108.586 1.50 +SIR HBC1 CBC HBC2 107.505 1.50 +SIR CBC CCC O1C 117.968 3.00 +SIR CBC CCC O2C 117.968 3.00 +SIR O1C CCC O2C 124.063 1.82 +SIR CHD C4C NC 122.751 3.00 +SIR CHD C4C C3C 128.506 3.00 +SIR NC C4C C3C 108.743 1.50 +SIR C1D ND C4D 105.249 3.00 +SIR CHD C1D ND 122.751 3.00 +SIR CHD C1D C2D 128.506 3.00 +SIR ND C1D C2D 108.743 1.50 +SIR C1D C2D CAD 126.016 3.00 +SIR C1D C2D C3D 108.632 3.00 +SIR CAD C2D C3D 125.352 3.00 +SIR C2D CAD CBD 113.932 3.00 +SIR C2D CAD HAD1 109.001 1.50 +SIR C2D CAD HAD2 109.001 1.50 +SIR CBD CAD HAD1 108.631 1.50 +SIR CBD CAD HAD2 108.631 1.50 +SIR HAD1 CAD HAD2 107.419 2.31 +SIR CAD CBD CCD 114.716 3.00 +SIR CAD CBD HBD1 108.790 1.50 +SIR CAD CBD HBD2 108.790 1.50 +SIR CCD CBD HBD1 108.586 1.50 +SIR CCD CBD HBD2 108.586 1.50 +SIR HBD1 CBD HBD2 107.505 1.50 +SIR CBD CCD O1D 117.968 3.00 +SIR CBD CCD O2D 117.968 3.00 +SIR O1D CCD O2D 124.063 1.82 +SIR C2D C3D CDD 124.054 3.00 +SIR C2D C3D C4D 108.632 3.00 +SIR CDD C3D C4D 127.313 3.00 +SIR C3D CDD CED 115.773 1.50 +SIR C3D CDD HDD1 108.892 1.50 +SIR C3D CDD HDD2 108.892 1.50 +SIR CED CDD HDD1 108.334 1.50 +SIR CED CDD HDD2 108.334 1.50 +SIR HDD1 CDD HDD2 107.858 1.50 +SIR CDD CED O3D 117.724 3.00 +SIR CDD CED O4D 117.716 3.00 +SIR O3D CED O4D 124.544 2.16 +SIR C2B C3B CAB 121.937 1.50 +SIR C2B C3B C4B 110.239 3.00 +SIR CAB C3B C4B 127.824 3.00 +SIR CHB C1B NB 111.213 3.00 +SIR CHB C1B C2B 112.316 3.00 +SIR CHB C1B H1B 109.358 2.72 +SIR NB C1B C2B 104.755 3.00 +SIR NB C1B H1B 109.794 1.50 +SIR C2B C1B H1B 110.537 1.75 +SIR C2A C3A CAA 114.479 1.67 +SIR C2A C3A C4A 103.889 3.00 +SIR C2A C3A H3A 110.439 1.50 +SIR CAA C3A C4A 111.549 3.00 +SIR CAA C3A H3A 109.515 1.50 +SIR C4A C3A H3A 111.033 3.00 +SIR CHA C4D ND 122.751 3.00 +SIR CHA C4D C3D 128.506 3.00 +SIR ND C4D C3D 108.743 1.50 +SIR NA CO ND 90.065 6.121 +SIR NA CO NB 90.065 6.121 +SIR NA CO NC 180.0 9.02 +SIR ND CO NB 180.0 9.02 +SIR ND CO NC 90.065 6.121 +SIR NB CO NC 90.065 6.121 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SIR sp2_sp2_37 C2A C1A CHA C4D 180.000 5.0 2 +SIR sp2_sp2_40 NA C1A CHA HHA 180.000 5.0 2 +SIR sp2_sp2_41 C3D C4D CHA C1A 180.000 5.0 2 +SIR sp2_sp2_44 ND C4D CHA HHA 180.000 5.0 2 +SIR sp3_sp3_37 C3A CAA CBA CCA 180.000 10.0 3 +SIR sp3_sp3_46 C2A C3A CAA CBA 180.000 10.0 3 +SIR sp2_sp3_32 O1A CCA CBA CAA 120.000 20.0 6 +SIR sp2_sp3_11 CHB C4A C3A CAA -60.000 20.0 6 +SIR sp2_sp2_3 C3B C4B NB C1B 0.000 5.0 1 +SIR sp2_sp3_38 C4B NB C1B CHB 120.000 20.0 6 +SIR sp3_sp3_55 CDB C2B CMB HMB1 180.000 10.0 3 +SIR sp3_sp3_64 CMB C2B CDB CEB 180.000 10.0 3 +SIR sp2_sp3_17 CAB C3B C2B CMB -60.000 20.0 6 +SIR sp3_sp3_14 CHB C1B C2B CMB -60.000 10.0 3 +SIR sp2_sp2_45 C3A C4A CHB C1B 180.000 5.0 2 +SIR sp2_sp2_48 NA C4A CHB HHB 180.000 5.0 2 +SIR sp2_sp3_19 C4A CHB C1B NB 0.000 20.0 6 +SIR sp2_sp3_41 O3B CEB CDB C2B 120.000 20.0 6 +SIR sp3_sp3_73 C3B CAB CBB CCB 180.000 10.0 3 +SIR sp2_sp3_47 C2B C3B CAB CBB -90.000 20.0 6 +SIR sp2_sp3_53 O1B CCB CBB CAB 120.000 20.0 6 +SIR sp2_sp2_49 C3B C4B CHC C1C 180.000 5.0 2 +SIR sp2_sp2_52 NB C4B CHC HHC 180.000 5.0 2 +SIR sp2_sp2_53 C2C C1C CHC C4B 180.000 5.0 2 +SIR sp2_sp2_56 NC C1C CHC HHC 180.000 5.0 2 +SIR sp2_sp2_5 C2B C3B C4B NB 0.000 5.0 1 +SIR sp2_sp2_8 CAB C3B C4B CHC 0.000 5.0 1 +SIR const_sp2_sp2_9 C2C C1C NC C4C 0.000 0.0 1 +SIR const_67 C3C C4C NC C1C 0.000 0.0 1 +SIR const_11 NC C1C C2C C3C 0.000 0.0 1 +SIR const_14 CHC C1C C2C CDC 0.000 0.0 1 +SIR sp2_sp3_59 C1C C2C CDC CEC -90.000 20.0 6 +SIR const_15 C1C C2C C3C C4C 0.000 0.0 1 +SIR const_18 CDC C2C C3C CAC 0.000 0.0 1 +SIR sp2_sp3_65 O3C CEC CDC C2C 120.000 20.0 6 +SIR sp2_sp3_71 C2C C3C CAC CBC -90.000 20.0 6 +SIR const_19 C2C C3C C4C NC 0.000 0.0 1 +SIR const_22 CAC C3C C4C CHD 0.000 0.0 1 +SIR sp3_sp3_82 C3C CAC CBC CCC 180.000 10.0 3 +SIR sp2_sp2_57 C3C C4C CHD C1D 180.000 5.0 2 +SIR sp2_sp2_60 NC C4C CHD HHD 180.000 5.0 2 +SIR sp2_sp2_61 C2D C1D CHD C4C 180.000 5.0 2 +SIR sp2_sp2_64 ND C1D CHD HHD 180.000 5.0 2 +SIR sp2_sp3_77 O1C CCC CBC CAC 120.000 20.0 6 +SIR const_23 C2D C1D ND C4D 0.000 0.0 1 +SIR const_69 C3D C4D ND C1D 0.000 0.0 1 +SIR const_25 ND C1D C2D C3D 0.000 0.0 1 +SIR const_28 CHD C1D C2D CAD 0.000 0.0 1 +SIR sp2_sp3_83 C1D C2D CAD CBD -90.000 20.0 6 +SIR const_29 C1D C2D C3D C4D 0.000 0.0 1 +SIR const_32 CAD C2D C3D CDD 0.000 0.0 1 +SIR sp3_sp3_91 C2D CAD CBD CCD 180.000 10.0 3 +SIR sp2_sp3_89 O1D CCD CBD CAD 120.000 20.0 6 +SIR sp2_sp2_65 C3A C4A NA C1A 0.000 5.0 1 +SIR sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +SIR sp2_sp3_95 C2D C3D CDD CED -90.000 20.0 6 +SIR const_33 C2D C3D C4D ND 0.000 0.0 1 +SIR const_36 CDD C3D C4D CHA 0.000 0.0 1 +SIR sp2_sp3_101 O3D CED CDD C3D 120.000 20.0 6 +SIR sp2_sp3_5 CHA C1A C2A CMA -60.000 20.0 6 +SIR sp3_sp3_5 CMA C2A C3A CAA 60.000 10.0 3 +SIR sp3_sp3_22 CDA C2A CMA HMA1 60.000 10.0 3 +SIR sp3_sp3_31 CMA C2A CDA CEA 60.000 10.0 3 +SIR sp2_sp3_26 O3A CEA CDA C2A 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SIR chir_1 C2A C1A C3A CDA positive +SIR chir_2 C2B C1B C3B CDB positive +SIR chir_3 C1B NB C2B CHB positive +SIR chir_4 C3A C4A C2A CAA positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SIR plan-1 C1C 0.020 +SIR plan-1 C2C 0.020 +SIR plan-1 C3C 0.020 +SIR plan-1 C4C 0.020 +SIR plan-1 CAC 0.020 +SIR plan-1 CDC 0.020 +SIR plan-1 CHC 0.020 +SIR plan-1 CHD 0.020 +SIR plan-1 NC 0.020 +SIR plan-2 C1D 0.020 +SIR plan-2 C2D 0.020 +SIR plan-2 C3D 0.020 +SIR plan-2 C4D 0.020 +SIR plan-2 CAD 0.020 +SIR plan-2 CDD 0.020 +SIR plan-2 CHA 0.020 +SIR plan-2 CHD 0.020 +SIR plan-2 ND 0.020 +SIR plan-3 C1A 0.020 +SIR plan-3 C4D 0.020 +SIR plan-3 CHA 0.020 +SIR plan-3 HHA 0.020 +SIR plan-4 C1B 0.020 +SIR plan-4 C4A 0.020 +SIR plan-4 CHB 0.020 +SIR plan-4 HHB 0.020 +SIR plan-5 C1C 0.020 +SIR plan-5 C4B 0.020 +SIR plan-5 CHC 0.020 +SIR plan-5 HHC 0.020 +SIR plan-6 C1D 0.020 +SIR plan-6 C4C 0.020 +SIR plan-6 CHD 0.020 +SIR plan-6 HHD 0.020 +SIR plan-7 C1A 0.020 +SIR plan-7 C2A 0.020 +SIR plan-7 CHA 0.020 +SIR plan-7 NA 0.020 +SIR plan-8 CDA 0.020 +SIR plan-8 CEA 0.020 +SIR plan-8 O3A 0.020 +SIR plan-8 O4A 0.020 +SIR plan-9 CBA 0.020 +SIR plan-9 CCA 0.020 +SIR plan-9 O1A 0.020 +SIR plan-9 O2A 0.020 +SIR plan-10 C3A 0.020 +SIR plan-10 C4A 0.020 +SIR plan-10 CHB 0.020 +SIR plan-10 NA 0.020 +SIR plan-11 CDB 0.020 +SIR plan-11 CEB 0.020 +SIR plan-11 O3B 0.020 +SIR plan-11 O4B 0.020 +SIR plan-12 CBB 0.020 +SIR plan-12 CCB 0.020 +SIR plan-12 O1B 0.020 +SIR plan-12 O2B 0.020 +SIR plan-13 C3B 0.020 +SIR plan-13 C4B 0.020 +SIR plan-13 CHC 0.020 +SIR plan-13 NB 0.020 +SIR plan-14 CDC 0.020 +SIR plan-14 CEC 0.020 +SIR plan-14 O3C 0.020 +SIR plan-14 O4C 0.020 +SIR plan-15 CBC 0.020 +SIR plan-15 CCC 0.020 +SIR plan-15 O1C 0.020 +SIR plan-15 O2C 0.020 +SIR plan-16 CBD 0.020 +SIR plan-16 CCD 0.020 +SIR plan-16 O1D 0.020 +SIR plan-16 O2D 0.020 +SIR plan-17 CDD 0.020 +SIR plan-17 CED 0.020 +SIR plan-17 O3D 0.020 +SIR plan-17 O4D 0.020 +SIR plan-18 C2B 0.020 +SIR plan-18 C3B 0.020 +SIR plan-18 C4B 0.020 +SIR plan-18 CAB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SIR ring-1 NA NO +SIR ring-1 C1A NO +SIR ring-1 C2A NO +SIR ring-1 C4A NO +SIR ring-1 C3A NO +SIR ring-2 NB NO +SIR ring-2 C2B NO +SIR ring-2 C4B NO +SIR ring-2 C3B NO +SIR ring-2 C1B NO +SIR ring-3 NC YES +SIR ring-3 C1C YES +SIR ring-3 C2C YES +SIR ring-3 C3C YES +SIR ring-3 C4C YES +SIR ring-4 ND YES +SIR ring-4 C1D YES +SIR ring-4 C2D YES +SIR ring-4 C3D YES +SIR ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SIR acedrg 289 "dictionary generator" +SIR acedrg_database 12 "data source" +SIR rdkit 2019.09.1 "Chemoinformatics tool" +SIR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SIR servalcat 0.4.62 'optimization tool' diff --git a/s/SIW.cif b/s/SIW.cif new file mode 100644 index 0000000000..89caded58f --- /dev/null +++ b/s/SIW.cif @@ -0,0 +1,442 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SIW SIW "Keggin (STA)" NON-POLYMER 41 41 . + +data_comp_SIW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SIW W1 W1 W W 11.00 55.139 -0.643 38.279 +SIW W1E W1E W W 11.00 54.553 -2.578 43.748 +SIW W2 W2 W W 11.00 54.458 1.499 40.741 +SIW W2E W2E W W 11.00 52.809 -3.113 42.041 +SIW W3 W3 W W 11.00 57.467 0.067 40.558 +SIW W3E W3E W W 11.00 55.061 -4.185 41.901 +SIW W4 W4 W W 11.00 54.213 0.671 43.076 +SIW W4E W4E W W 11.00 53.148 -2.001 38.914 +SIW W5 W5 W W 11.00 57.215 -0.760 42.892 +SIW W5E W5E W W 11.00 55.395 -3.071 38.775 +SIW W6 W6 W W 11.00 57.722 -2.359 41.053 +SIW W7 W7 W W 11.00 52.473 0.142 41.374 +SIW O1 O1 O O -2 56.227 1.338 40.649 +SIW O10 O10 O O -2 54.583 3.117 40.114 +SIW O11 O11 O O -2 58.579 1.214 39.868 +SIW O12 O12 O O -2 55.479 0.257 36.829 +SIW O13 O13 O O -2 58.113 -0.371 44.331 +SIW O14 O14 O O -2 54.096 1.544 44.577 +SIW O15 O15 O O -2 58.137 0.488 42.106 +SIW O16 O16 O O -2 52.481 0.811 42.980 +SIW O17 O17 O O -2 58.653 -1.156 40.207 +SIW O18 O18 O O -2 53.552 -0.911 37.620 +SIW O1E O1E O O -2 53.411 -4.737 41.888 +SIW O2 O2 O O -2 55.939 0.377 43.383 +SIW O20 O20 O O -2 55.859 -2.009 37.478 +SIW O21 O21 O OC -1 54.210 -0.069 41.486 +SIW O22 O22 O OC -1 56.484 -1.152 41.346 +SIW O23 O23 O O -2 58.400 -2.002 42.614 +SIW O2E O2E O O -2 53.815 -3.403 38.130 +SIW O3 O3 O O -2 54.528 2.209 42.327 +SIW O3E O3E O O -2 52.543 -2.954 40.289 +SIW O4 O4 O OC -1 54.723 -1.690 39.622 +SIW O5 O5 O O -2 59.071 -3.433 40.816 +SIW O6 O6 O O -2 50.775 0.516 41.330 +SIW O7 O7 O O -2 52.734 1.667 40.580 +SIW O7E O7E O O -2 52.084 -1.489 41.972 +SIW O8 O8 O O -2 54.639 0.855 39.094 +SIW O8E O8E O O -2 52.889 -3.086 43.778 +SIW O9 O9 O O -2 56.693 -0.123 38.969 +SIW O9E O9E O O -2 55.198 -4.189 43.635 +SIW O10E O10E O O -2 51.222 -3.807 42.211 +SIW O11E O11E O O -2 55.523 -5.861 41.955 +SIW O12E O12E O O -2 54.554 -2.801 45.473 +SIW O13E O13E O O -2 55.967 -4.375 37.775 +SIW O14E O14E O O -2 51.682 -2.334 38.039 +SIW O15E O15E O O -2 55.171 -4.208 40.125 +SIW O16E O16E O O -2 52.310 -0.731 39.834 +SIW O17E O17E O O -2 56.765 -3.720 41.682 +SIW O18E O18E O O -2 54.117 -0.867 43.966 +SIW O19E O19E O OC -1 54.465 -2.539 41.997 +SIW O20E O20E O O -2 56.173 -1.848 43.838 +SIW O23E O23E O O -2 56.994 -2.961 39.546 +SIW SI1 SI1 SI SI 0 54.967 -1.372 41.120 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SIW O1 O +SIW O10 O +SIW O11 O +SIW O12 O +SIW O13 O +SIW O14 O +SIW O15 O +SIW O16 O +SIW O17 O +SIW O18 O +SIW O1E O +SIW O2 O +SIW O20 O +SIW O21 O(SiO3) +SIW O22 O(SiO3) +SIW O23 O +SIW O2E O +SIW O3 O +SIW O3E O +SIW O4 O(SiO3) +SIW O5 O +SIW O6 O +SIW O7 O +SIW O7E O +SIW O8 O +SIW O8E O +SIW O9 O +SIW O9E O +SIW O10E O +SIW O11E O +SIW O12E O +SIW O13E O +SIW O14E O +SIW O15E O +SIW O16E O +SIW O17E O +SIW O18E O +SIW O19E O(SiO3) +SIW O20E O +SIW O23E O +SIW SI1 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SIW O1 W2 SING n 1.74 0.03 1.74 0.03 +SIW O1 W3 SING n 1.74 0.03 1.74 0.03 +SIW O10 W2 SING n 1.74 0.03 1.74 0.03 +SIW O11 W3 SING n 1.74 0.03 1.74 0.03 +SIW O12 W1 SING n 1.74 0.03 1.74 0.03 +SIW O13 W5 SING n 1.74 0.03 1.74 0.03 +SIW O14 W4 SING n 1.74 0.03 1.74 0.03 +SIW O15 W3 SING n 1.74 0.03 1.74 0.03 +SIW O15 W5 SING n 1.74 0.03 1.74 0.03 +SIW O16 W4 SING n 1.74 0.03 1.74 0.03 +SIW O16 W7 SING n 1.74 0.03 1.74 0.03 +SIW O17 W3 SING n 1.74 0.03 1.74 0.03 +SIW O17 W6 SING n 1.74 0.03 1.74 0.03 +SIW O18 W1 SING n 1.74 0.03 1.74 0.03 +SIW O18 W4E SING n 1.74 0.03 1.74 0.03 +SIW O1E W2E SING n 1.74 0.03 1.74 0.03 +SIW O1E W3E SING n 1.74 0.03 1.74 0.03 +SIW O2 W4 SING n 1.74 0.03 1.74 0.03 +SIW O2 W5 SING n 1.74 0.03 1.74 0.03 +SIW O20 W1 SING n 1.74 0.03 1.74 0.03 +SIW O20 W5E SING n 1.74 0.03 1.74 0.03 +SIW O21 W2 SING n 1.74 0.03 1.74 0.03 +SIW O21 W4 SING n 1.74 0.03 1.74 0.03 +SIW O21 W7 SING n 1.74 0.03 1.74 0.03 +SIW O22 W3 SING n 1.74 0.03 1.74 0.03 +SIW O22 W5 SING n 1.74 0.03 1.74 0.03 +SIW O22 W6 SING n 1.74 0.03 1.74 0.03 +SIW O23 W5 SING n 1.74 0.03 1.74 0.03 +SIW O23 W6 SING n 1.74 0.03 1.74 0.03 +SIW O2E W4E SING n 1.74 0.03 1.74 0.03 +SIW O2E W5E SING n 1.74 0.03 1.74 0.03 +SIW O3 W2 SING n 1.74 0.03 1.74 0.03 +SIW O3 W4 SING n 1.74 0.03 1.74 0.03 +SIW O3E W2E SING n 1.74 0.03 1.74 0.03 +SIW O3E W4E SING n 1.74 0.03 1.74 0.03 +SIW O4 W1 SING n 1.74 0.03 1.74 0.03 +SIW O4 W4E SING n 1.74 0.03 1.74 0.03 +SIW O4 W5E SING n 1.74 0.03 1.74 0.03 +SIW O5 W6 SING n 1.74 0.03 1.74 0.03 +SIW O6 W7 SING n 1.74 0.03 1.74 0.03 +SIW O7 W2 SING n 1.74 0.03 1.74 0.03 +SIW O7 W7 SING n 1.74 0.03 1.74 0.03 +SIW O7E W2E SING n 1.74 0.03 1.74 0.03 +SIW O7E W7 SING n 1.74 0.03 1.74 0.03 +SIW O8 W1 SING n 1.74 0.03 1.74 0.03 +SIW O8 W2 SING n 1.74 0.03 1.74 0.03 +SIW O8E W1E SING n 1.74 0.03 1.74 0.03 +SIW O8E W2E SING n 1.74 0.03 1.74 0.03 +SIW O9 W1 SING n 1.74 0.03 1.74 0.03 +SIW O9 W3 SING n 1.74 0.03 1.74 0.03 +SIW O9E W1E SING n 1.74 0.03 1.74 0.03 +SIW O9E W3E SING n 1.74 0.03 1.74 0.03 +SIW W1E O12E SING n 1.74 0.03 1.74 0.03 +SIW W1E O18E SING n 1.74 0.03 1.74 0.03 +SIW W1E O19E SING n 1.74 0.03 1.74 0.03 +SIW W1E O20E SING n 1.74 0.03 1.74 0.03 +SIW W2E O10E SING n 1.74 0.03 1.74 0.03 +SIW W2E O19E SING n 1.74 0.03 1.74 0.03 +SIW W3E O11E SING n 1.74 0.03 1.74 0.03 +SIW W3E O15E SING n 1.74 0.03 1.74 0.03 +SIW W3E O17E SING n 1.74 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O19E 89.679 6.998 +SIW O8E W1E O20E 168.941 8.321 +SIW O12E W1E O18E 89.679 6.998 +SIW O12E W1E O19E 168.317 7.426 +SIW O12E W1E O20E 89.679 6.998 +SIW O18E W1E O19E 89.679 6.998 +SIW O18E W1E O20E 89.679 6.998 +SIW O19E W1E O20E 89.679 6.998 +SIW O7 W2 O21 89.679 6.998 +SIW O7 W2 O8 89.679 6.998 +SIW O7 W2 O1 168.941 8.321 +SIW O7 W2 O10 89.679 6.998 +SIW O7 W2 O3 89.679 6.998 +SIW O21 W2 O8 89.679 6.998 +SIW O21 W2 O1 89.679 6.998 +SIW O21 W2 O10 168.941 8.321 +SIW O21 W2 O3 89.679 6.998 +SIW O8 W2 O1 89.679 6.998 +SIW O8 W2 O10 89.679 6.998 +SIW O8 W2 O3 168.317 7.426 +SIW O1 W2 O10 89.679 6.998 +SIW O1 W2 O3 89.679 6.998 +SIW O10 W2 O3 89.679 6.998 +SIW O1E W2E O10E 89.679 6.998 +SIW O1E W2E O3E 89.679 6.998 +SIW O1E W2E O7E 168.941 8.321 +SIW O1E W2E O8E 89.679 6.998 +SIW O1E W2E O19E 89.679 6.998 +SIW O10E W2E O3E 89.679 6.998 +SIW O10E W2E O7E 89.679 6.998 +SIW O10E W2E O8E 89.679 6.998 +SIW O10E W2E O19E 168.941 8.321 +SIW O3E W2E O7E 89.679 6.998 +SIW O3E W2E O8E 168.317 7.426 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O11E W3E O17E 89.679 6.998 +SIW O16 W4 O2 168.941 8.321 +SIW O16 W4 O18E 89.679 6.998 +SIW O16 W4 O21 89.679 6.998 +SIW O16 W4 O14 89.679 6.998 +SIW O16 W4 O3 89.679 6.998 +SIW O2 W4 O18E 89.679 6.998 +SIW O2 W4 O21 89.679 6.998 +SIW O2 W4 O14 89.679 6.998 +SIW O2 W4 O3 89.679 6.998 +SIW O18E W4 O21 89.679 6.998 +SIW O18E W4 O14 89.679 6.998 +SIW O18E W4 O3 168.941 8.321 +SIW O21 W4 O14 168.317 7.426 +SIW O21 W4 O3 89.679 6.998 +SIW O14 W4 O3 89.679 6.998 +SIW O2E W4E O3E 89.679 6.998 +SIW O2E W4E O14E 89.679 6.998 +SIW O2E W4E O18 89.679 6.998 +SIW O2E W4E O4 89.679 6.998 +SIW O2E W4E O16E 168.941 8.321 +SIW O3E W4E O14E 89.679 6.998 +SIW O3E W4E O18 168.941 8.321 +SIW O3E W4E O4 89.679 6.998 +SIW O3E W4E O16E 89.679 6.998 +SIW O14E W4E O18 89.679 6.998 +SIW O14E W4E O4 168.317 7.426 +SIW O14E W4E O16E 89.679 6.998 +SIW O18 W4E O4 89.679 6.998 +SIW O18 W4E O16E 89.679 6.998 +SIW O4 W4E O16E 89.679 6.998 +SIW O2 W5 O20E 89.679 6.998 +SIW O2 W5 O22 89.679 6.998 +SIW O2 W5 O13 89.679 6.998 +SIW O2 W5 O23 168.941 8.321 +SIW O2 W5 O15 89.679 6.998 +SIW O20E W5 O22 89.679 6.998 +SIW O20E W5 O13 89.679 6.998 +SIW O20E W5 O23 89.679 6.998 +SIW O20E W5 O15 168.941 8.321 +SIW O22 W5 O13 168.317 7.426 +SIW O22 W5 O23 89.679 6.998 +SIW O22 W5 O15 89.679 6.998 +SIW O13 W5 O23 89.679 6.998 +SIW O13 W5 O15 89.679 6.998 +SIW O23 W5 O15 89.679 6.998 +SIW O2E W5E O15E 89.679 6.998 +SIW O2E W5E O20 89.679 6.998 +SIW O2E W5E O4 89.679 6.998 +SIW O2E W5E O13E 89.679 6.998 +SIW O2E W5E O23E 168.941 8.321 +SIW O15E W5E O20 168.941 8.321 +SIW O15E W5E O4 89.679 6.998 +SIW O15E W5E O13E 89.679 6.998 +SIW O15E W5E O23E 89.679 6.998 +SIW O20 W5E O4 89.679 6.998 +SIW O20 W5E O13E 89.679 6.998 +SIW O20 W5E O23E 89.679 6.998 +SIW O4 W5E O13E 168.317 7.426 +SIW O4 W5E O23E 89.679 6.998 +SIW O13E W5E O23E 89.679 6.998 +SIW O22 W6 O23 89.679 6.998 +SIW O22 W6 O17E 89.679 6.998 +SIW O22 W6 O17 89.679 6.998 +SIW O22 W6 O5 168.941 8.321 +SIW O22 W6 O23E 89.679 6.998 +SIW O23 W6 O17E 89.679 6.998 +SIW O23 W6 O17 89.679 6.998 +SIW O23 W6 O5 89.679 6.998 +SIW O23 W6 O23E 168.941 8.321 +SIW O17E W6 O17 168.317 7.426 +SIW O17E W6 O5 89.679 6.998 +SIW O17E W6 O23E 89.679 6.998 +SIW O17 W6 O5 89.679 6.998 +SIW O17 W6 O23E 89.679 6.998 +SIW O5 W6 O23E 89.679 6.998 +SIW O6 W7 O7 89.679 6.998 +SIW O6 W7 O16 89.679 6.998 +SIW O6 W7 O7E 89.679 6.998 +SIW O6 W7 O21 168.941 8.321 +SIW O6 W7 O16E 89.679 6.998 +SIW O7 W7 O16 89.679 6.998 +SIW O7 W7 O7E 168.941 8.321 +SIW O7 W7 O21 89.679 6.998 +SIW O7 W7 O16E 89.679 6.998 +SIW O16 W7 O7E 89.679 6.998 +SIW O16 W7 O21 89.679 6.998 +SIW O16 W7 O16E 168.317 7.426 +SIW O7E W7 O21 89.679 6.998 +SIW O7E W7 O16E 89.679 6.998 +SIW O21 W7 O16E 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SIW chir_1 SI1 O21 O22 O4 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SIW acedrg 287 "dictionary generator" +SIW acedrg_database 12 "data source" +SIW rdkit 2019.09.1 "Chemoinformatics tool" +SIW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SIW servalcat 0.4.62 'optimization tool' diff --git a/s/SKZ.cif b/s/SKZ.cif new file mode 100644 index 0000000000..2b63354e5f --- /dev/null +++ b/s/SKZ.cif @@ -0,0 +1,427 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SKZ SKZ "[2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron" NON-POLYMER 51 29 . + +data_comp_SKZ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SKZ FE FE FE FE 6.00 20.338 7.021 21.140 +SKZ C1 C1 C CT 0 19.089 7.140 18.472 +SKZ O2 O2 O OC -1 19.103 7.850 19.731 +SKZ C3 C3 C C 0 20.117 5.987 18.524 +SKZ O4 O4 O O 0 20.412 5.409 17.445 +SKZ O5 O5 O OC -1 20.580 5.671 19.650 +SKZ C6 C6 C CH2 0 19.427 8.180 17.373 +SKZ C7 C7 C CH2 0 17.635 6.615 18.273 +SKZ C8 C8 C C 0 17.295 5.305 18.960 +SKZ O9 O9 O O 0 17.454 4.238 18.348 +SKZ C11 C11 C CH2 0 17.386 3.481 21.737 +SKZ C12 C12 C CH2 0 18.061 4.223 22.894 +SKZ N13 N13 N NH0 0 19.177 5.053 22.445 +SKZ O14 O14 O OC -1 18.772 6.182 21.941 +SKZ C15 C15 C C 0 20.528 4.853 22.504 +SKZ O16 O16 O OC -1 21.307 5.805 22.487 +SKZ C17 C17 C C2 0 21.057 3.433 22.530 +SKZ C18 C18 C C 0 20.766 8.872 17.531 +SKZ O19 O19 O O 0 21.752 8.456 16.905 +SKZ C21 C21 C CH2 0 23.090 10.408 19.268 +SKZ C22 C22 C CH2 0 22.900 10.150 20.766 +SKZ N23 N23 N NH0 0 21.801 9.239 21.088 +SKZ O24 O24 O OC -1 21.962 8.050 20.574 +SKZ C25 C25 C C 0 20.688 9.440 21.853 +SKZ C26 C26 C C2 0 20.018 10.798 21.820 +SKZ N26 N26 N NH1 0 20.814 9.961 18.320 +SKZ C27 C27 C CH2 0 21.898 10.927 18.477 +SKZ O27 O27 O OC -1 20.200 8.526 22.513 +SKZ N28 N28 N NH1 0 16.790 5.348 20.205 +SKZ C29 C29 C CH2 0 16.287 4.223 20.989 +SKZ H6 H6 H H 0 18.725 8.865 17.353 +SKZ H6A H6A H H 0 19.411 7.734 16.500 +SKZ H7 H7 H H 0 17.464 6.505 17.313 +SKZ H7A H7A H H 0 17.009 7.302 18.585 +SKZ H11 H11 H H 0 18.077 3.223 21.093 +SKZ H11A H11A H H 0 17.011 2.646 22.085 +SKZ H12 H12 H H 0 18.378 3.574 23.533 +SKZ H12A H12A H H 0 17.406 4.778 23.340 +SKZ H17 H17 H H 0 21.991 3.274 22.562 +SKZ H17A H17A H H 0 20.497 2.670 22.521 +SKZ H21 H21 H H 0 23.827 11.044 19.162 +SKZ H21A H21A H H 0 23.393 9.575 18.853 +SKZ H22 H22 H H 0 22.755 10.995 21.205 +SKZ H22A H22A H H 0 23.720 9.779 21.114 +SKZ H26 H26 H H 0 19.240 10.959 22.337 +SKZ H26A H26A H H 0 20.347 11.522 21.305 +SKZ HN26 HN26 H H 0 20.098 10.153 18.788 +SKZ H27 H27 H H 0 22.202 11.201 17.588 +SKZ H27A H27A H H 0 21.543 11.725 18.921 +SKZ HN28 HN28 H H 0 16.733 6.127 20.604 +SKZ H29 H29 H H 0 15.626 4.556 21.631 +SKZ H29A H29A H H 0 15.828 3.600 20.390 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SKZ C1 C(CCHH)2(COO)(O) +SKZ O2 O(CC3) +SKZ C3 C(CCCO)(O)2 +SKZ O4 O(CCO) +SKZ O5 O(CCO) +SKZ C6 C(CCCO)(CNO)(H)2 +SKZ C7 C(CCCO)(CNO)(H)2 +SKZ C8 C(CCHH)(NCH)(O) +SKZ O9 O(CCN) +SKZ C11 C(CHHN)2(H)2 +SKZ C12 C(CCHH)(NCO)(H)2 +SKZ N13 N(CCHH)(CCO)(O) +SKZ O14 O(NCC) +SKZ C15 C(CHH)(NCO)(O) +SKZ O16 O(CCN) +SKZ C17 C(CNO)(H)2 +SKZ C18 C(CCHH)(NCH)(O) +SKZ O19 O(CCN) +SKZ C21 C(CHHN)2(H)2 +SKZ C22 C(CCHH)(NCO)(H)2 +SKZ N23 N(CCHH)(CCO)(O) +SKZ O24 O(NCC) +SKZ C25 C(CHH)(NCO)(O) +SKZ C26 C(CNO)(H)2 +SKZ N26 N(CCHH)(CCO)(H) +SKZ C27 C(CCHH)(NCH)(H)2 +SKZ O27 O(CCN) +SKZ N28 N(CCHH)(CCO)(H) +SKZ C29 C(CCHH)(NCH)(H)2 +SKZ H6 H(CCCH) +SKZ H6A H(CCCH) +SKZ H7 H(CCCH) +SKZ H7A H(CCCH) +SKZ H11 H(CCCH) +SKZ H11A H(CCCH) +SKZ H12 H(CCHN) +SKZ H12A H(CCHN) +SKZ H17 H(CCH) +SKZ H17A H(CCH) +SKZ H21 H(CCCH) +SKZ H21A H(CCCH) +SKZ H22 H(CCHN) +SKZ H22A H(CCHN) +SKZ H26 H(CCH) +SKZ H26A H(CCH) +SKZ HN26 H(NCC) +SKZ H27 H(CCHN) +SKZ H27A H(CCHN) +SKZ HN28 H(NCC) +SKZ H29 H(CCHN) +SKZ H29A H(CCHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SKZ O5 FE SING n 2.04 0.08 2.04 0.08 +SKZ O2 FE SING n 2.04 0.08 2.04 0.08 +SKZ O24 FE SING n 2.04 0.08 2.04 0.08 +SKZ FE O14 SING n 2.04 0.08 2.04 0.08 +SKZ FE O16 SING n 2.04 0.08 2.04 0.08 +SKZ FE O27 SING n 2.04 0.08 2.04 0.08 +SKZ C1 C6 SINGLE n 1.524 0.0200 1.524 0.0200 +SKZ C1 C7 SINGLE n 1.524 0.0200 1.524 0.0200 +SKZ C1 C3 SINGLE n 1.532 0.0163 1.532 0.0163 +SKZ C1 O2 SINGLE n 1.444 0.0100 1.444 0.0100 +SKZ C3 O4 DOUBLE n 1.253 0.0200 1.253 0.0200 +SKZ C3 O5 SINGLE n 1.253 0.0200 1.253 0.0200 +SKZ C6 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +SKZ C7 C8 SINGLE n 1.513 0.0100 1.513 0.0100 +SKZ C8 O9 DOUBLE n 1.234 0.0183 1.234 0.0183 +SKZ C8 N28 SINGLE n 1.338 0.0100 1.338 0.0100 +SKZ C11 C29 SINGLE n 1.517 0.0120 1.517 0.0120 +SKZ C11 C12 SINGLE n 1.514 0.0200 1.514 0.0200 +SKZ C12 N13 SINGLE n 1.455 0.0111 1.455 0.0111 +SKZ N13 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +SKZ N13 C15 SINGLE n 1.341 0.0200 1.341 0.0200 +SKZ C15 O16 SINGLE n 1.230 0.0152 1.230 0.0152 +SKZ C15 C17 DOUBLE n 1.500 0.0200 1.500 0.0200 +SKZ C18 O19 DOUBLE n 1.234 0.0183 1.234 0.0183 +SKZ C18 N26 SINGLE n 1.338 0.0100 1.338 0.0100 +SKZ C21 C27 SINGLE n 1.517 0.0120 1.517 0.0120 +SKZ C21 C22 SINGLE n 1.514 0.0200 1.514 0.0200 +SKZ C22 N23 SINGLE n 1.455 0.0111 1.455 0.0111 +SKZ N23 O24 SINGLE n 1.298 0.0200 1.298 0.0200 +SKZ N23 C25 SINGLE n 1.341 0.0200 1.341 0.0200 +SKZ C25 O27 SINGLE n 1.230 0.0152 1.230 0.0152 +SKZ C25 C26 DOUBLE n 1.500 0.0200 1.500 0.0200 +SKZ N26 C27 SINGLE n 1.456 0.0106 1.456 0.0106 +SKZ N28 C29 SINGLE n 1.456 0.0106 1.456 0.0106 +SKZ C6 H6 SINGLE n 1.092 0.0100 0.980 0.0132 +SKZ C6 H6A SINGLE n 1.092 0.0100 0.980 0.0132 +SKZ C7 H7 SINGLE n 1.092 0.0100 0.980 0.0132 +SKZ C7 H7A SINGLE n 1.092 0.0100 0.980 0.0132 +SKZ C11 H11 SINGLE n 1.092 0.0100 0.979 0.0176 +SKZ C11 H11A SINGLE n 1.092 0.0100 0.979 0.0176 +SKZ C12 H12 SINGLE n 1.092 0.0100 0.965 0.0200 +SKZ C12 H12A SINGLE n 1.092 0.0100 0.965 0.0200 +SKZ C17 H17 SINGLE n 1.085 0.0150 0.948 0.0200 +SKZ C17 H17A SINGLE n 1.085 0.0150 0.948 0.0200 +SKZ C21 H21 SINGLE n 1.092 0.0100 0.979 0.0176 +SKZ C21 H21A SINGLE n 1.092 0.0100 0.979 0.0176 +SKZ C22 H22 SINGLE n 1.092 0.0100 0.965 0.0200 +SKZ C22 H22A SINGLE n 1.092 0.0100 0.965 0.0200 +SKZ C26 H26 SINGLE n 1.085 0.0150 0.948 0.0200 +SKZ C26 H26A SINGLE n 1.085 0.0150 0.948 0.0200 +SKZ N26 HN26 SINGLE n 1.013 0.0120 0.874 0.0200 +SKZ C27 H27 SINGLE n 1.092 0.0100 0.979 0.0175 +SKZ C27 H27A SINGLE n 1.092 0.0100 0.979 0.0175 +SKZ N28 HN28 SINGLE n 1.013 0.0120 0.874 0.0200 +SKZ C29 H29 SINGLE n 1.092 0.0100 0.979 0.0175 +SKZ C29 H29A SINGLE n 1.092 0.0100 0.979 0.0175 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SKZ FE O5 C3 109.47 5.0 +SKZ FE O2 C1 109.47 5.0 +SKZ FE O24 N23 109.47 5.0 +SKZ FE O14 N13 109.47 5.0 +SKZ FE O16 C15 109.47 5.0 +SKZ FE O27 C25 109.47 5.0 +SKZ C6 C1 C7 111.740 3.00 +SKZ C6 C1 C3 111.176 3.00 +SKZ C6 C1 O2 110.075 3.00 +SKZ C7 C1 C3 111.176 3.00 +SKZ C7 C1 O2 110.075 3.00 +SKZ C3 C1 O2 109.609 3.00 +SKZ C1 C3 O4 117.281 2.77 +SKZ C1 C3 O5 117.281 2.77 +SKZ O4 C3 O5 125.438 1.50 +SKZ C1 C6 C18 113.126 2.01 +SKZ C1 C6 H6 109.127 1.50 +SKZ C1 C6 H6A 109.127 1.50 +SKZ C18 C6 H6 108.979 1.50 +SKZ C18 C6 H6A 108.979 1.50 +SKZ H6 C6 H6A 107.705 2.23 +SKZ C1 C7 C8 113.126 2.01 +SKZ C1 C7 H7 109.127 1.50 +SKZ C1 C7 H7A 109.127 1.50 +SKZ C8 C7 H7 108.979 1.50 +SKZ C8 C7 H7A 108.979 1.50 +SKZ H7 C7 H7A 107.705 2.23 +SKZ C7 C8 O9 121.526 2.07 +SKZ C7 C8 N28 116.443 2.17 +SKZ O9 C8 N28 122.032 1.50 +SKZ C29 C11 C12 114.171 3.00 +SKZ C29 C11 H11 108.968 1.50 +SKZ C29 C11 H11A 108.968 1.50 +SKZ C12 C11 H11 108.801 1.50 +SKZ C12 C11 H11A 108.801 1.50 +SKZ H11 C11 H11A 107.601 2.35 +SKZ C11 C12 N13 112.266 2.83 +SKZ C11 C12 H12 109.155 1.50 +SKZ C11 C12 H12A 109.155 1.50 +SKZ N13 C12 H12 109.678 1.50 +SKZ N13 C12 H12A 109.678 1.50 +SKZ H12 C12 H12A 108.421 1.50 +SKZ C12 N13 O14 114.479 2.93 +SKZ C12 N13 C15 121.975 3.00 +SKZ O14 N13 C15 123.546 3.00 +SKZ N13 C15 O16 123.128 2.42 +SKZ N13 C15 C17 115.442 1.50 +SKZ O16 C15 C17 121.431 3.00 +SKZ C15 C17 H17 121.191 3.00 +SKZ C15 C17 H17A 121.191 3.00 +SKZ H17 C17 H17A 117.617 3.00 +SKZ C6 C18 O19 121.526 2.07 +SKZ C6 C18 N26 116.443 2.17 +SKZ O19 C18 N26 122.032 1.50 +SKZ C27 C21 C22 114.171 3.00 +SKZ C27 C21 H21 108.968 1.50 +SKZ C27 C21 H21A 108.968 1.50 +SKZ C22 C21 H21 108.801 1.50 +SKZ C22 C21 H21A 108.801 1.50 +SKZ H21 C21 H21A 107.601 2.35 +SKZ C21 C22 N23 112.266 2.83 +SKZ C21 C22 H22 109.155 1.50 +SKZ C21 C22 H22A 109.155 1.50 +SKZ N23 C22 H22 109.678 1.50 +SKZ N23 C22 H22A 109.678 1.50 +SKZ H22 C22 H22A 108.421 1.50 +SKZ C22 N23 O24 114.479 2.93 +SKZ C22 N23 C25 121.975 3.00 +SKZ O24 N23 C25 123.546 3.00 +SKZ N23 C25 O27 123.128 2.42 +SKZ N23 C25 C26 115.442 1.50 +SKZ O27 C25 C26 121.431 3.00 +SKZ C25 C26 H26 121.191 3.00 +SKZ C25 C26 H26A 121.191 3.00 +SKZ H26 C26 H26A 117.617 3.00 +SKZ C18 N26 C27 124.354 3.00 +SKZ C18 N26 HN26 117.506 3.00 +SKZ C27 N26 HN26 118.140 3.00 +SKZ C21 C27 N26 111.909 2.44 +SKZ C21 C27 H27 109.341 1.50 +SKZ C21 C27 H27A 109.341 1.50 +SKZ N26 C27 H27 108.989 1.50 +SKZ N26 C27 H27A 108.989 1.50 +SKZ H27 C27 H27A 107.932 1.94 +SKZ C8 N28 C29 124.354 3.00 +SKZ C8 N28 HN28 117.506 3.00 +SKZ C29 N28 HN28 118.140 3.00 +SKZ C11 C29 N28 111.909 2.44 +SKZ C11 C29 H29 109.341 1.50 +SKZ C11 C29 H29A 109.341 1.50 +SKZ N28 C29 H29 108.989 1.50 +SKZ N28 C29 H29A 108.989 1.50 +SKZ H29 C29 H29A 107.932 1.94 +SKZ O2 FE O5 90.016 6.122 +SKZ O2 FE O24 90.016 6.122 +SKZ O2 FE O14 90.016 6.122 +SKZ O2 FE O16 180.0 10.177 +SKZ O2 FE O27 90.016 6.122 +SKZ O5 FE O24 90.016 6.122 +SKZ O5 FE O14 90.016 6.122 +SKZ O5 FE O16 90.016 6.122 +SKZ O5 FE O27 180.0 10.177 +SKZ O24 FE O14 180.0 10.177 +SKZ O24 FE O16 90.016 6.122 +SKZ O24 FE O27 90.016 6.122 +SKZ O14 FE O16 90.016 6.122 +SKZ O14 FE O27 90.016 6.122 +SKZ O16 FE O27 90.016 6.122 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SKZ sp2_sp3_2 O4 C3 C1 C6 120.000 20.0 6 +SKZ sp3_sp3_7 C7 C1 C6 C18 -60.000 10.0 3 +SKZ sp3_sp3_16 C6 C1 C7 C8 -60.000 10.0 3 +SKZ sp2_sp3_20 O14 N13 C12 C11 120.000 20.0 6 +SKZ sp2_sp2_5 C17 C15 N13 C12 180.000 5.0 2 +SKZ sp2_sp2_8 O16 C15 N13 O14 180.000 5.0 2 +SKZ sp2_sp2_9 N13 C15 C17 H17 180.000 5.0 2 +SKZ sp2_sp2_12 O16 C15 C17 H17A 180.000 5.0 2 +SKZ sp2_sp2_13 C6 C18 N26 C27 180.000 5.0 2 +SKZ sp2_sp2_16 O19 C18 N26 HN26 180.000 5.0 2 +SKZ sp3_sp3_46 C27 C21 C22 N23 180.000 10.0 3 +SKZ sp3_sp3_37 C22 C21 C27 N26 180.000 10.0 3 +SKZ sp2_sp3_26 O24 N23 C22 C21 120.000 20.0 6 +SKZ sp2_sp2_17 C26 C25 N23 C22 180.000 5.0 2 +SKZ sp2_sp2_20 O27 C25 N23 O24 180.000 5.0 2 +SKZ sp2_sp2_21 N23 C25 C26 H26 180.000 5.0 2 +SKZ sp2_sp2_24 O27 C25 C26 H26A 180.000 5.0 2 +SKZ sp2_sp3_32 C18 N26 C27 C21 120.000 20.0 6 +SKZ sp2_sp3_38 C8 N28 C29 C11 120.000 20.0 6 +SKZ sp2_sp3_8 O19 C18 C6 C1 120.000 20.0 6 +SKZ sp2_sp3_14 O9 C8 C7 C1 120.000 20.0 6 +SKZ sp2_sp2_1 C7 C8 N28 C29 180.000 5.0 2 +SKZ sp2_sp2_4 O9 C8 N28 HN28 180.000 5.0 2 +SKZ sp3_sp3_28 C29 C11 C12 N13 180.000 10.0 3 +SKZ sp3_sp3_19 C12 C11 C29 N28 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SKZ chir_1 C1 O2 C3 C6 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SKZ plan-1 C1 0.020 +SKZ plan-1 C3 0.020 +SKZ plan-1 O4 0.020 +SKZ plan-1 O5 0.020 +SKZ plan-2 C7 0.020 +SKZ plan-2 C8 0.020 +SKZ plan-2 N28 0.020 +SKZ plan-2 O9 0.020 +SKZ plan-3 C12 0.020 +SKZ plan-3 C15 0.020 +SKZ plan-3 N13 0.020 +SKZ plan-3 O14 0.020 +SKZ plan-4 C15 0.020 +SKZ plan-4 C17 0.020 +SKZ plan-4 N13 0.020 +SKZ plan-4 O16 0.020 +SKZ plan-5 C15 0.020 +SKZ plan-5 C17 0.020 +SKZ plan-5 H17 0.020 +SKZ plan-5 H17A 0.020 +SKZ plan-6 C18 0.020 +SKZ plan-6 C6 0.020 +SKZ plan-6 N26 0.020 +SKZ plan-6 O19 0.020 +SKZ plan-7 C22 0.020 +SKZ plan-7 C25 0.020 +SKZ plan-7 N23 0.020 +SKZ plan-7 O24 0.020 +SKZ plan-8 C25 0.020 +SKZ plan-8 C26 0.020 +SKZ plan-8 N23 0.020 +SKZ plan-8 O27 0.020 +SKZ plan-9 C25 0.020 +SKZ plan-9 C26 0.020 +SKZ plan-9 H26 0.020 +SKZ plan-9 H26A 0.020 +SKZ plan-10 C18 0.020 +SKZ plan-10 C27 0.020 +SKZ plan-10 HN26 0.020 +SKZ plan-10 N26 0.020 +SKZ plan-11 C29 0.020 +SKZ plan-11 C8 0.020 +SKZ plan-11 HN28 0.020 +SKZ plan-11 N28 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SKZ acedrg 290 "dictionary generator" +SKZ acedrg_database 12 "data source" +SKZ rdkit 2019.09.1 "Chemoinformatics tool" +SKZ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SKZ servalcat 0.4.62 'optimization tool' diff --git a/s/SMO.cif b/s/SMO.cif index 0ece70aed6..5e9b687164 100644 --- a/s/SMO.cif +++ b/s/SMO.cif @@ -7,46 +7,201 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SMO SMO 'DIOXOSULFIDOMOLYBDENUM(VI) ION ' NON-POLYMER 4 4 . +SMO SMO smo NON-POLYMER 1 1 '.' data_comp_SMO +_chem_comp.id SMO +_chem_comp.name "DIOXOSULFIDOMOLYBDENUM(VI) ION" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Mo O2 S" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2004-06-01 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 160.004 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code SMO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code ? +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -SMO OM1 O O 0.000 0.000 0.000 0.000 -SMO MO MO MO 0.000 -1.733 0.000 -0.177 -SMO S S S1 0.000 -2.611 0.000 -2.132 -SMO OM2 O O 0.000 -2.753 -0.002 1.236 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -SMO OM1 n/a MO START -SMO MO OM1 OM2 . -SMO S MO . . -SMO OM2 MO . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +SMO S S S S 0 1 N N N N N N 133.544 73.587 119.728 S SMO 1 +SMO MO MO MO MO 0 0 N N N N N N 132.056 72.155 120.251 MO SMO 2 +SMO OM2 OM2 O O 0 1 N N N N N N 132.522 72.910 121.792 OM2 SMO 3 +SMO OM1 OM1 O O 0 1 N N N N N N 130.472 72.739 120.098 OM1 SMO 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SMO S MO double 2.225 0.020 2.225 0.020 -SMO OM2 MO double 1.865 0.020 1.865 0.020 -SMO MO OM1 double 1.865 0.020 1.865 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +SMO S MO DOUB N N 1 2.37 0.1 2.37 0.1 +SMO MO OM2 DOUB N N 2 1.66 0.02 1.66 0.02 +SMO MO OM1 DOUB N N 3 1.66 0.02 1.66 0.02 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +SMO SMILES ACDLabs 10.04 O=[Mo](=O)=S +SMO SMILES_CANONICAL CACTVS 3.341 O=[Mo](=O)=S +SMO SMILES CACTVS 3.341 O=[Mo](=O)=S +SMO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O=[Mo](=O)=S +SMO SMILES "OpenEye OEToolkits" 1.5.0 O=[Mo](=O)=S +SMO InChI InChI 1.03 InChI=1S/Mo.2O.S +SMO InChIKey InChI 1.03 BSDYLDOYZVCHEU-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +SMO "SYSTEMATIC NAME" ACDLabs 10.04 dioxo(thioxo)molybdenum +SMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxo-sulfanylidene-molybdenum + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +SMO 'Create component' 2004-06-01 RCSB +SMO 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +SMO S S 5.598 1.125 1 +SMO MO Mo 4.299 0.375 2 +SMO OM2 O 3.000 1.125 3 +SMO OM1 O 4.299 -1.125 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +SMO S MO DOUBLE NONE 1 +SMO MO OM2 DOUBLE NONE 2 +SMO MO OM1 DOUBLE NONE 3 + +_pdbe_chem_comp_rdkit_properties.comp_id SMO +_pdbe_chem_comp_rdkit_properties.exactmw 161.867 +_pdbe_chem_comp_rdkit_properties.amw 160.005 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 32.433 +_pdbe_chem_comp_rdkit_properties.tpsa 34.140 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.408 +_pdbe_chem_comp_rdkit_properties.CrippenMR 8.964 +_pdbe_chem_comp_rdkit_properties.chi0v 4.456 +_pdbe_chem_comp_rdkit_properties.chi1v 4.930 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.633 +_pdbe_chem_comp_rdkit_properties.chi1n 0.500 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.508 +_pdbe_chem_comp_rdkit_properties.kappa1 4.508 +_pdbe_chem_comp_rdkit_properties.kappa2 1.793 +_pdbe_chem_comp_rdkit_properties.kappa3 22.085 +_pdbe_chem_comp_rdkit_properties.Phi 2.021 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +SMO UniChem PDBe SMO +SMO UniChem SureChEMBL SCHEMBL4432567 +SMO UniChem PubChem 5289380 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +SMO S 1.955 0.162 -0.234 ETKDGv3 1 +SMO MO -0.175 -0.561 0.936 ETKDGv3 2 +SMO OM2 -0.882 -1.355 -0.577 ETKDGv3 3 +SMO OM1 -0.898 1.754 -0.125 ETKDGv3 4 loop_ _chem_comp_angle.comp_id @@ -55,21 +210,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SMO OM1 MO S 120.000 3.000 -SMO OM1 MO OM2 120.000 3.000 -SMO S MO OM2 120.000 3.000 +SMO S MO OM2 90.0 5.0 +SMO S MO OM1 90.0 5.0 +SMO OM2 MO OM1 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -SMO chir_01 MO . . S cross3 OM1 OM2 . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SMO servalcat 0.4.62 'optimization tool' diff --git a/s/SMU.cif b/s/SMU.cif new file mode 100644 index 0000000000..f90bd02af5 --- /dev/null +++ b/s/SMU.cif @@ -0,0 +1,556 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SMU SMU "[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese" NON-POLYMER 56 36 . + +data_comp_SMU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SMU MN1 MN1 MN MN 2.00 6.147 -17.516 10.528 +SMU C1 C1 C CR5 0 6.594 -19.920 12.332 +SMU C10 C10 C C1 0 5.819 -14.203 9.809 +SMU C11 C11 C CR5 0 5.638 -15.113 8.737 +SMU C12 C12 C CR15 0 5.342 -14.737 7.463 +SMU C13 C13 C CR15 0 5.244 -15.847 6.723 +SMU C14 C14 C CR5 0 5.484 -16.935 7.555 +SMU C15 C15 C C 0 5.485 -18.300 7.214 +SMU C16 C16 C CR5 0 5.734 -19.378 8.084 +SMU C17 C17 C CR15 0 5.788 -20.733 7.773 +SMU C18 C18 C CR15 0 6.048 -21.401 8.902 +SMU C19 C19 C CR5 0 6.155 -20.490 9.908 +SMU C2 C2 C CR15 0 6.825 -20.299 13.619 +SMU C20 C20 C C1 0 6.430 -20.829 11.256 +SMU C21 C21 C CR6 0 7.076 -16.392 15.279 +SMU C22 C22 C CR16 0 8.385 -16.220 15.708 +SMU C23 C23 C CR16 0 8.659 -15.907 17.028 +SMU C24 C24 C CR16 0 7.632 -15.762 17.932 +SMU C25 C25 C CR16 0 6.329 -15.930 17.522 +SMU C26 C26 C CR16 0 6.050 -16.243 16.202 +SMU C27 C27 C CR6 0 5.188 -18.643 5.784 +SMU C28 C28 C CR16 0 6.209 -18.714 4.846 +SMU C29 C29 C CR16 0 5.932 -19.030 3.526 +SMU C3 C3 C CR15 0 6.925 -19.189 14.358 +SMU C30 C30 C CR16 0 4.638 -19.278 3.131 +SMU C31 C31 C CR16 0 3.616 -19.212 4.050 +SMU C32 C32 C CR16 0 3.887 -18.896 5.371 +SMU C4 C4 C CR5 0 6.751 -18.098 13.513 +SMU C5 C5 C C 0 6.776 -16.732 13.849 +SMU C6 C6 C CR5 0 6.549 -15.653 12.974 +SMU C7 C7 C CR15 0 6.565 -14.294 13.271 +SMU C8 C8 C CR15 0 6.299 -13.626 12.143 +SMU C9 C9 C CR5 0 6.118 -14.541 11.152 +SMU N1 N1 N NRD5 -1 6.539 -18.561 12.235 +SMU N2 N2 N NRD5 0 6.269 -15.807 11.636 +SMU N3 N3 N NRD5 -1 5.731 -16.471 8.826 +SMU N4 N4 N NRD5 0 5.969 -19.226 9.431 +SMU H1 H1 H H 0 5.732 -13.281 9.607 +SMU H2 H2 H H 0 5.226 -13.856 7.147 +SMU H3 H3 H H 0 5.047 -15.881 5.801 +SMU H4 H4 H H 0 5.664 -21.115 6.920 +SMU H5 H5 H H 0 6.138 -22.337 8.976 +SMU H6 H6 H H 0 6.904 -21.182 13.941 +SMU H7 H7 H H 0 6.514 -21.752 11.458 +SMU H8 H8 H H 0 9.093 -16.318 15.094 +SMU H9 H9 H H 0 9.552 -15.793 17.308 +SMU H10 H10 H H 0 7.820 -15.549 18.832 +SMU H11 H11 H H 0 5.624 -15.831 18.140 +SMU H12 H12 H H 0 5.156 -16.356 15.929 +SMU H13 H13 H H 0 7.097 -18.545 5.109 +SMU H14 H14 H H 0 6.633 -19.075 2.897 +SMU H15 H15 H H 0 7.085 -19.156 15.287 +SMU H16 H16 H H 0 4.451 -19.494 2.231 +SMU H17 H17 H H 0 2.729 -19.382 3.780 +SMU H18 H18 H H 0 3.183 -18.852 5.994 +SMU H19 H19 H H 0 6.732 -13.908 14.115 +SMU H20 H20 H H 0 6.248 -12.688 12.061 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SMU C1 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SMU C10 C(C[5a]C[5a]N[5a])2(H) +SMU C11 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SMU C12 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C13 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C14 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +SMU C15 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +SMU C16 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +SMU C17 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C18 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C19 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SMU C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C20 C(C[5a]C[5a]N[5a])2(H) +SMU C21 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +SMU C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SMU C23 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +SMU C24 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +SMU C25 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +SMU C26 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SMU C27 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +SMU C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SMU C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +SMU C3 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +SMU C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +SMU C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SMU C4 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +SMU C5 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +SMU C6 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +SMU C7 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C8 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SMU C9 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SMU N1 N[5a](C[5a]C[5a]C)2{2|H<1>} +SMU N2 N[5a](C[5a]C[5a]C)2{2|H<1>} +SMU N3 N[5a](C[5a]C[5a]C)2{2|H<1>} +SMU N4 N[5a](C[5a]C[5a]C)2{2|H<1>} +SMU H1 H(CC[5a]2) +SMU H2 H(C[5a]C[5a]2) +SMU H3 H(C[5a]C[5a]2) +SMU H4 H(C[5a]C[5a]2) +SMU H5 H(C[5a]C[5a]2) +SMU H6 H(C[5a]C[5a]2) +SMU H7 H(CC[5a]2) +SMU H8 H(C[6a]C[6a]2) +SMU H9 H(C[6a]C[6a]2) +SMU H10 H(C[6a]C[6a]2) +SMU H11 H(C[6a]C[6a]2) +SMU H12 H(C[6a]C[6a]2) +SMU H13 H(C[6a]C[6a]2) +SMU H14 H(C[6a]C[6a]2) +SMU H15 H(C[5a]C[5a]2) +SMU H16 H(C[6a]C[6a]2) +SMU H17 H(C[6a]C[6a]2) +SMU H18 H(C[6a]C[6a]2) +SMU H19 H(C[5a]C[5a]2) +SMU H20 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SMU N3 MN1 SING n 1.86 0.05 1.86 0.05 +SMU N4 MN1 SING n 1.86 0.05 1.86 0.05 +SMU MN1 N2 SING n 1.86 0.05 1.86 0.05 +SMU MN1 N1 SING n 1.86 0.05 1.86 0.05 +SMU C29 C30 SINGLE y 1.376 0.0130 1.376 0.0130 +SMU C30 C31 DOUBLE y 1.376 0.0151 1.376 0.0151 +SMU C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 +SMU C31 C32 SINGLE y 1.385 0.0100 1.385 0.0100 +SMU C27 C28 SINGLE y 1.388 0.0127 1.388 0.0127 +SMU C27 C32 DOUBLE y 1.388 0.0127 1.388 0.0127 +SMU C15 C27 SINGLE n 1.497 0.0112 1.497 0.0112 +SMU C12 C13 DOUBLE y 1.351 0.0167 1.351 0.0167 +SMU C13 C14 SINGLE y 1.383 0.0200 1.383 0.0200 +SMU C14 C15 DOUBLE n 1.402 0.0200 1.402 0.0200 +SMU C15 C16 SINGLE n 1.402 0.0200 1.402 0.0200 +SMU C11 C12 SINGLE y 1.370 0.0200 1.370 0.0200 +SMU C14 N3 SINGLE y 1.359 0.0200 1.359 0.0200 +SMU C16 C17 SINGLE y 1.383 0.0200 1.383 0.0200 +SMU C17 C18 DOUBLE y 1.351 0.0167 1.351 0.0167 +SMU C16 N4 DOUBLE y 1.359 0.0200 1.359 0.0200 +SMU C11 N3 SINGLE y 1.353 0.0200 1.353 0.0200 +SMU C10 C11 DOUBLE n 1.434 0.0200 1.434 0.0200 +SMU C18 C19 SINGLE y 1.370 0.0200 1.370 0.0200 +SMU C19 N4 SINGLE y 1.353 0.0200 1.353 0.0200 +SMU C10 C9 SINGLE n 1.434 0.0200 1.434 0.0200 +SMU C19 C20 DOUBLE n 1.434 0.0200 1.434 0.0200 +SMU C9 N2 DOUBLE y 1.353 0.0200 1.353 0.0200 +SMU C8 C9 SINGLE y 1.370 0.0200 1.370 0.0200 +SMU C1 C20 SINGLE n 1.434 0.0200 1.434 0.0200 +SMU C6 N2 SINGLE y 1.359 0.0200 1.359 0.0200 +SMU C7 C8 DOUBLE y 1.351 0.0167 1.351 0.0167 +SMU C1 N1 SINGLE y 1.353 0.0200 1.353 0.0200 +SMU C4 N1 SINGLE y 1.359 0.0200 1.359 0.0200 +SMU C1 C2 DOUBLE y 1.370 0.0200 1.370 0.0200 +SMU C6 C7 SINGLE y 1.383 0.0200 1.383 0.0200 +SMU C5 C6 DOUBLE n 1.402 0.0200 1.402 0.0200 +SMU C4 C5 SINGLE n 1.402 0.0200 1.402 0.0200 +SMU C3 C4 DOUBLE y 1.383 0.0200 1.383 0.0200 +SMU C2 C3 SINGLE y 1.351 0.0167 1.351 0.0167 +SMU C21 C5 SINGLE n 1.497 0.0112 1.497 0.0112 +SMU C21 C22 DOUBLE y 1.388 0.0127 1.388 0.0127 +SMU C21 C26 SINGLE y 1.388 0.0127 1.388 0.0127 +SMU C22 C23 SINGLE y 1.385 0.0100 1.385 0.0100 +SMU C25 C26 DOUBLE y 1.385 0.0100 1.385 0.0100 +SMU C23 C24 DOUBLE y 1.376 0.0130 1.376 0.0130 +SMU C24 C25 SINGLE y 1.376 0.0151 1.376 0.0151 +SMU C10 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +SMU C12 H2 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C13 H3 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C17 H4 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C18 H5 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C2 H6 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C20 H7 SINGLE n 1.085 0.0150 0.948 0.0107 +SMU C22 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +SMU C23 H9 SINGLE n 1.085 0.0150 0.943 0.0175 +SMU C24 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +SMU C25 H11 SINGLE n 1.085 0.0150 0.943 0.0175 +SMU C26 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +SMU C28 H13 SINGLE n 1.085 0.0150 0.942 0.0169 +SMU C29 H14 SINGLE n 1.085 0.0150 0.943 0.0175 +SMU C3 H15 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C30 H16 SINGLE n 1.085 0.0150 0.944 0.0170 +SMU C31 H17 SINGLE n 1.085 0.0150 0.943 0.0175 +SMU C32 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +SMU C7 H19 SINGLE n 1.085 0.0150 0.943 0.0139 +SMU C8 H20 SINGLE n 1.085 0.0150 0.943 0.0139 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SMU C20 C1 N1 122.380 3.00 +SMU C20 C1 C2 128.569 3.00 +SMU N1 C1 C2 109.051 2.03 +SMU C11 C10 C9 124.237 3.00 +SMU C11 C10 H1 117.882 3.00 +SMU C9 C10 H1 117.882 3.00 +SMU C12 C11 N3 109.051 2.03 +SMU C12 C11 C10 128.569 3.00 +SMU N3 C11 C10 122.380 3.00 +SMU C13 C12 C11 107.995 3.00 +SMU C13 C12 H2 125.406 1.50 +SMU C11 C12 H2 126.598 1.50 +SMU C12 C13 C14 108.413 3.00 +SMU C12 C13 H3 126.258 1.50 +SMU C14 C13 H3 125.330 3.00 +SMU C13 C14 C15 128.983 3.00 +SMU C13 C14 N3 108.406 1.50 +SMU C15 C14 N3 122.611 3.00 +SMU C27 C15 C14 116.754 3.00 +SMU C27 C15 C16 116.754 3.00 +SMU C14 C15 C16 126.493 3.00 +SMU C15 C16 C17 128.983 3.00 +SMU C15 C16 N4 122.611 3.00 +SMU C17 C16 N4 108.406 1.50 +SMU C16 C17 C18 108.413 3.00 +SMU C16 C17 H4 125.330 3.00 +SMU C18 C17 H4 126.258 1.50 +SMU C17 C18 C19 107.995 3.00 +SMU C17 C18 H5 125.406 1.50 +SMU C19 C18 H5 126.598 1.50 +SMU C18 C19 N4 109.051 2.03 +SMU C18 C19 C20 128.569 3.00 +SMU N4 C19 C20 122.380 3.00 +SMU C1 C2 C3 107.995 3.00 +SMU C1 C2 H6 126.598 1.50 +SMU C3 C2 H6 125.406 1.50 +SMU C19 C20 C1 124.237 3.00 +SMU C19 C20 H7 117.882 3.00 +SMU C1 C20 H7 117.882 3.00 +SMU C5 C21 C22 120.750 1.50 +SMU C5 C21 C26 120.750 1.50 +SMU C22 C21 C26 118.500 1.50 +SMU C21 C22 C23 120.559 1.50 +SMU C21 C22 H8 119.717 1.50 +SMU C23 C22 H8 119.724 1.50 +SMU C22 C23 C24 120.230 1.50 +SMU C22 C23 H9 119.830 1.50 +SMU C24 C23 H9 119.940 1.50 +SMU C23 C24 C25 119.922 1.50 +SMU C23 C24 H10 120.039 1.50 +SMU C25 C24 H10 120.039 1.50 +SMU C26 C25 C24 120.230 1.50 +SMU C26 C25 H11 119.830 1.50 +SMU C24 C25 H11 119.940 1.50 +SMU C21 C26 C25 120.559 1.50 +SMU C21 C26 H12 119.717 1.50 +SMU C25 C26 H12 119.724 1.50 +SMU C28 C27 C32 118.500 1.50 +SMU C28 C27 C15 120.750 1.50 +SMU C32 C27 C15 120.750 1.50 +SMU C29 C28 C27 120.559 1.50 +SMU C29 C28 H13 119.724 1.50 +SMU C27 C28 H13 119.717 1.50 +SMU C30 C29 C28 120.230 1.50 +SMU C30 C29 H14 119.940 1.50 +SMU C28 C29 H14 119.830 1.50 +SMU C4 C3 C2 108.413 3.00 +SMU C4 C3 H15 125.330 3.00 +SMU C2 C3 H15 126.258 1.50 +SMU C29 C30 C31 119.922 1.50 +SMU C29 C30 H16 120.039 1.50 +SMU C31 C30 H16 120.039 1.50 +SMU C30 C31 C32 120.230 1.50 +SMU C30 C31 H17 119.940 1.50 +SMU C32 C31 H17 119.830 1.50 +SMU C31 C32 C27 120.559 1.50 +SMU C31 C32 H18 119.724 1.50 +SMU C27 C32 H18 119.717 1.50 +SMU N1 C4 C5 122.611 3.00 +SMU N1 C4 C3 108.406 1.50 +SMU C5 C4 C3 128.983 3.00 +SMU C6 C5 C4 126.493 3.00 +SMU C6 C5 C21 116.754 3.00 +SMU C4 C5 C21 116.754 3.00 +SMU N2 C6 C7 108.406 1.50 +SMU N2 C6 C5 122.611 3.00 +SMU C7 C6 C5 128.983 3.00 +SMU C8 C7 C6 108.413 3.00 +SMU C8 C7 H19 126.258 1.50 +SMU C6 C7 H19 125.330 3.00 +SMU C9 C8 C7 107.995 3.00 +SMU C9 C8 H20 126.598 1.50 +SMU C7 C8 H20 125.406 1.50 +SMU C10 C9 N2 122.380 3.00 +SMU C10 C9 C8 128.569 3.00 +SMU N2 C9 C8 109.051 2.03 +SMU C1 N1 C4 106.135 1.50 +SMU C9 N2 C6 106.135 1.50 +SMU C14 N3 C11 106.135 1.50 +SMU C16 N4 C19 106.135 1.50 +SMU N3 MN1 N4 90.0 5.0 +SMU N3 MN1 N1 180.0 5.0 +SMU N3 MN1 N2 90.0 5.0 +SMU N4 MN1 N1 90.0 5.0 +SMU N4 MN1 N2 180.0 5.0 +SMU N1 MN1 N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SMU const_129 N1 C1 C2 C3 0.000 0.0 1 +SMU const_132 C20 C1 C2 H6 0.000 0.0 1 +SMU sp2_sp2_125 C2 C1 C20 C19 180.000 5.0 2 +SMU sp2_sp2_128 N1 C1 C20 H7 180.000 5.0 2 +SMU const_29 C2 C1 N1 C4 0.000 0.0 1 +SMU sp2_sp2_121 C18 C19 C20 C1 180.000 5.0 2 +SMU sp2_sp2_124 N4 C19 C20 H7 180.000 5.0 2 +SMU const_27 C18 C19 N4 C16 0.000 0.0 1 +SMU const_37 C1 C2 C3 C4 0.000 0.0 1 +SMU const_40 H6 C2 C3 H15 0.000 0.0 1 +SMU const_41 C26 C21 C22 C23 0.000 0.0 1 +SMU const_44 C5 C21 C22 H8 0.000 0.0 1 +SMU const_149 C22 C21 C26 C25 0.000 0.0 1 +SMU const_152 C5 C21 C26 H12 0.000 0.0 1 +SMU sp2_sp2_145 C22 C21 C5 C6 180.000 5.0 2 +SMU sp2_sp2_148 C26 C21 C5 C4 180.000 5.0 2 +SMU const_45 C21 C22 C23 C24 0.000 0.0 1 +SMU const_48 H8 C22 C23 H9 0.000 0.0 1 +SMU const_49 C22 C23 C24 C25 0.000 0.0 1 +SMU const_52 H9 C23 C24 H10 0.000 0.0 1 +SMU const_53 C23 C24 C25 C26 0.000 0.0 1 +SMU const_56 H10 C24 C25 H11 0.000 0.0 1 +SMU const_57 C24 C25 C26 C21 0.000 0.0 1 +SMU const_60 H11 C25 C26 H12 0.000 0.0 1 +SMU const_61 C32 C27 C28 C29 0.000 0.0 1 +SMU const_64 C15 C27 C28 H13 0.000 0.0 1 +SMU const_93 C28 C27 C32 C31 0.000 0.0 1 +SMU const_96 C15 C27 C32 H18 0.000 0.0 1 +SMU sp2_sp2_113 C9 C10 C11 C12 180.000 5.0 2 +SMU sp2_sp2_116 H1 C10 C11 N3 180.000 5.0 2 +SMU sp2_sp2_117 C11 C10 C9 C8 180.000 5.0 2 +SMU sp2_sp2_120 H1 C10 C9 N2 180.000 5.0 2 +SMU const_65 C27 C28 C29 C30 0.000 0.0 1 +SMU const_68 H13 C28 C29 H14 0.000 0.0 1 +SMU const_69 C28 C29 C30 C31 0.000 0.0 1 +SMU const_72 H14 C29 C30 H16 0.000 0.0 1 +SMU const_33 C2 C3 C4 N1 0.000 0.0 1 +SMU const_36 H15 C3 C4 C5 0.000 0.0 1 +SMU const_73 C29 C30 C31 C32 0.000 0.0 1 +SMU const_76 H16 C30 C31 H17 0.000 0.0 1 +SMU const_77 C30 C31 C32 C27 0.000 0.0 1 +SMU const_80 H17 C31 C32 H18 0.000 0.0 1 +SMU sp2_sp2_141 C3 C4 C5 C6 180.000 5.0 2 +SMU sp2_sp2_144 N1 C4 C5 C21 180.000 5.0 2 +SMU const_31 C3 C4 N1 C1 0.000 0.0 1 +SMU sp2_sp2_137 C4 C5 C6 C7 180.000 5.0 2 +SMU sp2_sp2_140 C21 C5 C6 N2 180.000 5.0 2 +SMU const_133 N2 C6 C7 C8 0.000 0.0 1 +SMU const_136 C5 C6 C7 H19 0.000 0.0 1 +SMU const_81 C7 C6 N2 C9 0.000 0.0 1 +SMU const_89 C6 C7 C8 C9 0.000 0.0 1 +SMU const_92 H19 C7 C8 H20 0.000 0.0 1 +SMU const_sp2_sp2_1 N3 C11 C12 C13 0.000 0.0 1 +SMU const_sp2_sp2_4 C10 C11 C12 H2 0.000 0.0 1 +SMU const_111 C12 C11 N3 C14 0.000 0.0 1 +SMU const_85 C7 C8 C9 N2 0.000 0.0 1 +SMU const_88 H20 C8 C9 C10 0.000 0.0 1 +SMU const_83 C8 C9 N2 C6 0.000 0.0 1 +SMU const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +SMU const_sp2_sp2_8 H2 C12 C13 H3 0.000 0.0 1 +SMU const_sp2_sp2_9 C12 C13 C14 N3 0.000 0.0 1 +SMU const_12 H3 C13 C14 C15 0.000 0.0 1 +SMU const_13 C13 C14 N3 C11 0.000 0.0 1 +SMU sp2_sp2_101 C13 C14 C15 C27 180.000 5.0 2 +SMU sp2_sp2_104 N3 C14 C15 C16 180.000 5.0 2 +SMU sp2_sp2_97 C14 C15 C27 C28 180.000 5.0 2 +SMU sp2_sp2_100 C16 C15 C27 C32 180.000 5.0 2 +SMU sp2_sp2_105 C27 C15 C16 C17 180.000 5.0 2 +SMU sp2_sp2_108 C14 C15 C16 N4 180.000 5.0 2 +SMU const_109 C17 C16 N4 C19 0.000 0.0 1 +SMU const_15 N4 C16 C17 C18 0.000 0.0 1 +SMU const_18 C15 C16 C17 H4 0.000 0.0 1 +SMU const_19 C16 C17 C18 C19 0.000 0.0 1 +SMU const_22 H4 C17 C18 H5 0.000 0.0 1 +SMU const_23 C17 C18 C19 N4 0.000 0.0 1 +SMU const_26 H5 C18 C19 C20 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SMU plan-1 C1 0.020 +SMU plan-1 C2 0.020 +SMU plan-1 C20 0.020 +SMU plan-1 C3 0.020 +SMU plan-1 C4 0.020 +SMU plan-1 C5 0.020 +SMU plan-1 H15 0.020 +SMU plan-1 H6 0.020 +SMU plan-1 N1 0.020 +SMU plan-2 C15 0.020 +SMU plan-2 C16 0.020 +SMU plan-2 C17 0.020 +SMU plan-2 C18 0.020 +SMU plan-2 C19 0.020 +SMU plan-2 C20 0.020 +SMU plan-2 H4 0.020 +SMU plan-2 H5 0.020 +SMU plan-2 N4 0.020 +SMU plan-3 C21 0.020 +SMU plan-3 C22 0.020 +SMU plan-3 C23 0.020 +SMU plan-3 C24 0.020 +SMU plan-3 C25 0.020 +SMU plan-3 C26 0.020 +SMU plan-3 C5 0.020 +SMU plan-3 H10 0.020 +SMU plan-3 H11 0.020 +SMU plan-3 H12 0.020 +SMU plan-3 H8 0.020 +SMU plan-3 H9 0.020 +SMU plan-4 C15 0.020 +SMU plan-4 C27 0.020 +SMU plan-4 C28 0.020 +SMU plan-4 C29 0.020 +SMU plan-4 C30 0.020 +SMU plan-4 C31 0.020 +SMU plan-4 C32 0.020 +SMU plan-4 H13 0.020 +SMU plan-4 H14 0.020 +SMU plan-4 H16 0.020 +SMU plan-4 H17 0.020 +SMU plan-4 H18 0.020 +SMU plan-5 C10 0.020 +SMU plan-5 C5 0.020 +SMU plan-5 C6 0.020 +SMU plan-5 C7 0.020 +SMU plan-5 C8 0.020 +SMU plan-5 C9 0.020 +SMU plan-5 H19 0.020 +SMU plan-5 H20 0.020 +SMU plan-5 N2 0.020 +SMU plan-6 C10 0.020 +SMU plan-6 C11 0.020 +SMU plan-6 C12 0.020 +SMU plan-6 C13 0.020 +SMU plan-6 C14 0.020 +SMU plan-6 C15 0.020 +SMU plan-6 H2 0.020 +SMU plan-6 H3 0.020 +SMU plan-6 N3 0.020 +SMU plan-7 C10 0.020 +SMU plan-7 C11 0.020 +SMU plan-7 C9 0.020 +SMU plan-7 H1 0.020 +SMU plan-8 C14 0.020 +SMU plan-8 C15 0.020 +SMU plan-8 C16 0.020 +SMU plan-8 C27 0.020 +SMU plan-9 C1 0.020 +SMU plan-9 C19 0.020 +SMU plan-9 C20 0.020 +SMU plan-9 H7 0.020 +SMU plan-10 C21 0.020 +SMU plan-10 C4 0.020 +SMU plan-10 C5 0.020 +SMU plan-10 C6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SMU ring-1 C1 YES +SMU ring-1 C2 YES +SMU ring-1 C3 YES +SMU ring-1 C4 YES +SMU ring-1 N1 YES +SMU ring-2 C16 YES +SMU ring-2 C17 YES +SMU ring-2 C18 YES +SMU ring-2 C19 YES +SMU ring-2 N4 YES +SMU ring-3 C21 YES +SMU ring-3 C22 YES +SMU ring-3 C23 YES +SMU ring-3 C24 YES +SMU ring-3 C25 YES +SMU ring-3 C26 YES +SMU ring-4 C27 YES +SMU ring-4 C28 YES +SMU ring-4 C29 YES +SMU ring-4 C30 YES +SMU ring-4 C31 YES +SMU ring-4 C32 YES +SMU ring-5 C6 YES +SMU ring-5 C7 YES +SMU ring-5 C8 YES +SMU ring-5 C9 YES +SMU ring-5 N2 YES +SMU ring-6 C11 YES +SMU ring-6 C12 YES +SMU ring-6 C13 YES +SMU ring-6 C14 YES +SMU ring-6 N3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SMU acedrg 290 "dictionary generator" +SMU acedrg_database 12 "data source" +SMU rdkit 2019.09.1 "Chemoinformatics tool" +SMU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SMU servalcat 0.4.62 'optimization tool' diff --git a/s/SNF.cif b/s/SNF.cif new file mode 100644 index 0000000000..ba71fb483d --- /dev/null +++ b/s/SNF.cif @@ -0,0 +1,344 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SNF SNF "(N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt" NON-POLYMER 35 19 . + +data_comp_SNF + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SNF NI NI NI NI 0.00 7.339 23.023 21.640 +SNF C10 C10 C CR16 0 3.914 22.623 19.765 +SNF C11 C11 C CR16 0 2.853 22.800 20.629 +SNF C12 C12 C CR16 0 3.101 22.908 21.974 +SNF C7 C7 C CR16 0 4.404 22.833 22.411 +SNF N8 N8 N NRD6 0 5.454 22.661 21.598 +SNF C9 C9 C CR6 0 5.199 22.555 20.282 +SNF C20 C20 C C1 0 6.377 22.371 19.412 +SNF N19 N19 N N 0 7.574 22.379 19.860 +SNF C18 C18 C CH1 0 8.700 22.961 19.120 +SNF C21 C21 C CH3 0 9.774 21.883 18.980 +SNF C16 C16 C CH2 0 9.221 24.193 19.853 +SNF N15 N15 N N 0 8.668 24.322 21.202 +SNF C14 C14 C C1 0 9.366 24.417 22.249 +SNF C1 C1 C CR6 0 9.019 23.707 23.495 +SNF N2 N2 N NRD6 0 7.834 23.071 23.493 +SNF C3 C3 C CR16 0 7.494 22.409 24.606 +SNF C4 C4 C CR16 0 8.286 22.344 25.730 +SNF C5 C5 C CR16 0 9.495 22.992 25.718 +SNF C6 C6 C CR16 0 9.874 23.683 24.586 +SNF H1 H1 H H 0 3.771 22.547 18.846 +SNF H2 H2 H H 0 1.971 22.847 20.299 +SNF H3 H3 H H 0 2.394 23.030 22.587 +SNF H4 H4 H H 0 4.571 22.908 23.338 +SNF H5 H5 H H 0 6.232 22.249 18.485 +SNF H7 H7 H H 0 8.401 23.230 18.220 +SNF H8 H8 H H 0 10.531 22.236 18.481 +SNF H9 H9 H H 0 9.405 21.120 18.505 +SNF H10 H10 H H 0 10.071 21.599 19.862 +SNF H11 H11 H H 0 8.978 24.991 19.338 +SNF H12 H12 H H 0 10.203 24.166 19.902 +SNF H13 H13 H H 0 10.157 24.936 22.243 +SNF H15 H15 H H 0 6.662 21.962 24.616 +SNF H16 H16 H H 0 8.002 21.865 26.491 +SNF H17 H17 H H 0 10.059 22.967 26.474 +SNF H18 H18 H H 0 10.692 24.132 24.554 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SNF C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SNF C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +SNF C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SNF C7 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +SNF N8 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SNF C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHN){1|C<3>,2|H<1>} +SNF C20 C(C[6a]C[6a]N[6a])(NC)(H) +SNF N19 N(CC[6a]H)(CCCH) +SNF C18 C(CHHN)(CH3)(NC)(H) +SNF C21 C(CCHN)(H)3 +SNF C16 C(CCHN)(NC)(H)2 +SNF N15 N(CC[6a]H)(CCHH) +SNF C14 C(C[6a]C[6a]N[6a])(NC)(H) +SNF C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHN){1|C<3>,2|H<1>} +SNF N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SNF C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +SNF C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SNF C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +SNF C6 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SNF H1 H(C[6a]C[6a]2) +SNF H2 H(C[6a]C[6a]2) +SNF H3 H(C[6a]C[6a]2) +SNF H4 H(C[6a]C[6a]N[6a]) +SNF H5 H(CC[6a]N) +SNF H7 H(CCCN) +SNF H8 H(CCHH) +SNF H9 H(CCHH) +SNF H10 H(CCHH) +SNF H11 H(CCHN) +SNF H12 H(CCHN) +SNF H13 H(CC[6a]N) +SNF H15 H(C[6a]C[6a]N[6a]) +SNF H16 H(C[6a]C[6a]2) +SNF H17 H(C[6a]C[6a]2) +SNF H18 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SNF N19 NI SING n 1.92 0.02 1.92 0.02 +SNF N15 NI SING n 1.92 0.02 1.92 0.02 +SNF N8 NI SING n 1.92 0.02 1.92 0.02 +SNF NI N2 SING n 1.92 0.02 1.92 0.02 +SNF C18 C21 SINGLE n 1.524 0.0100 1.524 0.0100 +SNF N19 C18 SINGLE n 1.464 0.0100 1.464 0.0100 +SNF C18 C16 SINGLE n 1.514 0.0122 1.514 0.0122 +SNF C20 N19 DOUBLE n 1.269 0.0171 1.269 0.0171 +SNF C9 C20 SINGLE n 1.474 0.0100 1.474 0.0100 +SNF C16 N15 SINGLE n 1.460 0.0100 1.460 0.0100 +SNF C10 C9 DOUBLE y 1.387 0.0100 1.387 0.0100 +SNF C10 C11 SINGLE y 1.380 0.0102 1.380 0.0102 +SNF N8 C9 SINGLE y 1.343 0.0100 1.343 0.0100 +SNF N15 C14 DOUBLE n 1.260 0.0100 1.260 0.0100 +SNF C11 C12 DOUBLE y 1.373 0.0140 1.373 0.0140 +SNF C7 N8 DOUBLE y 1.338 0.0108 1.338 0.0108 +SNF C14 C1 SINGLE n 1.474 0.0100 1.474 0.0100 +SNF C12 C7 SINGLE y 1.376 0.0147 1.376 0.0147 +SNF C1 N2 DOUBLE y 1.343 0.0100 1.343 0.0100 +SNF C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +SNF N2 C3 SINGLE y 1.338 0.0108 1.338 0.0108 +SNF C5 C6 DOUBLE y 1.380 0.0102 1.380 0.0102 +SNF C3 C4 DOUBLE y 1.376 0.0147 1.376 0.0147 +SNF C4 C5 SINGLE y 1.373 0.0140 1.373 0.0140 +SNF C10 H1 SINGLE n 1.085 0.0150 0.933 0.0200 +SNF C11 H2 SINGLE n 1.085 0.0150 0.943 0.0195 +SNF C12 H3 SINGLE n 1.085 0.0150 0.943 0.0187 +SNF C7 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +SNF C20 H5 SINGLE n 1.085 0.0150 0.943 0.0191 +SNF C18 H7 SINGLE n 1.092 0.0100 0.985 0.0100 +SNF C21 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +SNF C21 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +SNF C21 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +SNF C16 H11 SINGLE n 1.092 0.0100 0.980 0.0171 +SNF C16 H12 SINGLE n 1.092 0.0100 0.980 0.0171 +SNF C14 H13 SINGLE n 1.085 0.0150 0.943 0.0191 +SNF C3 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +SNF C4 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +SNF C5 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +SNF C6 H18 SINGLE n 1.085 0.0150 0.933 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SNF C9 C10 C11 118.938 1.50 +SNF C9 C10 H1 120.407 1.50 +SNF C11 C10 H1 120.655 1.50 +SNF C10 C11 C12 119.116 1.50 +SNF C10 C11 H2 120.426 1.50 +SNF C12 C11 H2 120.457 1.50 +SNF C11 C12 C7 118.499 1.50 +SNF C11 C12 H3 120.818 1.50 +SNF C7 C12 H3 120.683 1.50 +SNF N8 C7 C12 123.697 1.50 +SNF N8 C7 H4 117.882 1.50 +SNF C12 C7 H4 118.421 1.50 +SNF C9 N8 C7 117.245 1.50 +SNF C20 C9 C10 122.189 1.50 +SNF C20 C9 N8 115.306 1.50 +SNF C10 C9 N8 122.505 1.50 +SNF N19 C20 C9 122.311 1.50 +SNF N19 C20 H5 118.908 1.50 +SNF C9 C20 H5 118.781 2.68 +SNF C18 N19 C20 119.067 2.18 +SNF C21 C18 N19 108.737 1.50 +SNF C21 C18 C16 110.283 1.50 +SNF C21 C18 H7 109.563 1.50 +SNF N19 C18 C16 109.258 1.50 +SNF N19 C18 H7 109.552 1.50 +SNF C16 C18 H7 109.538 1.50 +SNF C18 C21 H8 109.476 1.50 +SNF C18 C21 H9 109.476 1.50 +SNF C18 C21 H10 109.476 1.50 +SNF H8 C21 H9 109.365 1.60 +SNF H8 C21 H10 109.365 1.60 +SNF H9 C21 H10 109.365 1.60 +SNF C18 C16 N15 111.917 1.50 +SNF C18 C16 H11 109.389 1.50 +SNF C18 C16 H12 109.389 1.50 +SNF N15 C16 H11 109.239 1.50 +SNF N15 C16 H12 109.239 1.50 +SNF H11 C16 H12 107.938 1.50 +SNF C16 N15 C14 118.397 3.00 +SNF N15 C14 C1 122.001 1.50 +SNF N15 C14 H13 119.528 3.00 +SNF C1 C14 H13 118.471 2.68 +SNF C14 C1 N2 115.306 1.50 +SNF C14 C1 C6 122.189 1.50 +SNF N2 C1 C6 122.505 1.50 +SNF C1 N2 C3 117.245 1.50 +SNF N2 C3 C4 123.697 1.50 +SNF N2 C3 H15 117.882 1.50 +SNF C4 C3 H15 118.421 1.50 +SNF C3 C4 C5 118.499 1.50 +SNF C3 C4 H16 120.683 1.50 +SNF C5 C4 H16 120.818 1.50 +SNF C6 C5 C4 119.116 1.50 +SNF C6 C5 H17 120.426 1.50 +SNF C4 C5 H17 120.457 1.50 +SNF C1 C6 C5 118.938 1.50 +SNF C1 C6 H18 120.407 1.50 +SNF C5 C6 H18 120.655 1.50 +SNF N19 NI N8 89.744 4.777 +SNF N19 NI N15 89.744 4.777 +SNF N19 NI N2 176.813 16.21 +SNF N8 NI N15 176.813 16.21 +SNF N8 NI N2 89.744 4.777 +SNF N15 NI N2 89.744 4.777 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SNF const_39 C9 C10 C11 C12 0.000 0.0 1 +SNF const_42 H1 C10 C11 H2 0.000 0.0 1 +SNF const_sp2_sp2_1 C11 C10 C9 N8 0.000 0.0 1 +SNF const_sp2_sp2_4 H1 C10 C9 C20 0.000 0.0 1 +SNF sp2_sp3_5 C14 N15 C16 C18 120.000 20.0 6 +SNF sp2_sp2_43 C1 C14 N15 C16 180.000 5.0 2 +SNF sp2_sp2_45 C6 C1 C14 N15 180.000 5.0 2 +SNF sp2_sp2_48 N2 C1 C14 H13 180.000 5.0 2 +SNF const_17 C6 C1 N2 C3 0.000 0.0 1 +SNF const_49 N2 C1 C6 C5 0.000 0.0 1 +SNF const_52 C14 C1 C6 H18 0.000 0.0 1 +SNF const_19 C4 C3 N2 C1 0.000 0.0 1 +SNF const_21 N2 C3 C4 C5 0.000 0.0 1 +SNF const_24 H15 C3 C4 H16 0.000 0.0 1 +SNF const_25 C3 C4 C5 C6 0.000 0.0 1 +SNF const_28 H16 C4 C5 H17 0.000 0.0 1 +SNF const_29 C4 C5 C6 C1 0.000 0.0 1 +SNF const_32 H17 C5 C6 H18 0.000 0.0 1 +SNF const_13 C10 C11 C12 C7 0.000 0.0 1 +SNF const_16 H2 C11 C12 H3 0.000 0.0 1 +SNF const_sp2_sp2_9 C11 C12 C7 N8 0.000 0.0 1 +SNF const_12 H3 C12 C7 H4 0.000 0.0 1 +SNF const_sp2_sp2_7 C12 C7 N8 C9 0.000 0.0 1 +SNF const_sp2_sp2_5 C10 C9 N8 C7 0.000 0.0 1 +SNF sp2_sp2_35 N19 C20 C9 C10 180.000 5.0 2 +SNF sp2_sp2_38 H5 C20 C9 N8 180.000 5.0 2 +SNF sp2_sp2_33 C9 C20 N19 C18 180.000 5.0 2 +SNF sp2_sp3_1 C20 N19 C18 C21 0.000 20.0 6 +SNF sp3_sp3_10 N15 C16 C18 C21 180.000 10.0 3 +SNF sp3_sp3_1 N19 C18 C21 H8 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SNF chir_1 C18 N19 C16 C21 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SNF plan-1 C10 0.020 +SNF plan-1 C11 0.020 +SNF plan-1 C12 0.020 +SNF plan-1 C20 0.020 +SNF plan-1 C7 0.020 +SNF plan-1 C9 0.020 +SNF plan-1 H1 0.020 +SNF plan-1 H2 0.020 +SNF plan-1 H3 0.020 +SNF plan-1 H4 0.020 +SNF plan-1 N8 0.020 +SNF plan-2 C1 0.020 +SNF plan-2 C14 0.020 +SNF plan-2 C3 0.020 +SNF plan-2 C4 0.020 +SNF plan-2 C5 0.020 +SNF plan-2 C6 0.020 +SNF plan-2 H15 0.020 +SNF plan-2 H16 0.020 +SNF plan-2 H17 0.020 +SNF plan-2 H18 0.020 +SNF plan-2 N2 0.020 +SNF plan-3 C20 0.020 +SNF plan-3 C9 0.020 +SNF plan-3 H5 0.020 +SNF plan-3 N19 0.020 +SNF plan-4 C1 0.020 +SNF plan-4 C14 0.020 +SNF plan-4 H13 0.020 +SNF plan-4 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SNF ring-1 C10 YES +SNF ring-1 C11 YES +SNF ring-1 C12 YES +SNF ring-1 C7 YES +SNF ring-1 N8 YES +SNF ring-1 C9 YES +SNF ring-2 C1 YES +SNF ring-2 N2 YES +SNF ring-2 C3 YES +SNF ring-2 C4 YES +SNF ring-2 C5 YES +SNF ring-2 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SNF acedrg 290 "dictionary generator" +SNF acedrg_database 12 "data source" +SNF rdkit 2019.09.1 "Chemoinformatics tool" +SNF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SNF servalcat 0.4.62 'optimization tool' diff --git a/s/SRM.cif b/s/SRM.cif index f964ac4dba..2eac5f8d4e 100644 --- a/s/SRM.cif +++ b/s/SRM.cif @@ -7,115 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SRM SRM 'SIROHEME ' NON-POLYMER 97 63 . +SRM SRM SIROHEME NON-POLYMER 98 62 . data_comp_SRM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SRM O4D O OC -0.500 0.000 0.000 0.000 -SRM CED C C 0.000 0.625 1.042 -0.297 -SRM O3D O OC -0.500 1.816 1.008 -0.678 -SRM CDD C CH2 0.000 -0.094 2.375 -0.193 -SRM HDD1 H H 0.000 -0.739 2.320 0.687 -SRM HDD2 H H 0.000 -0.711 2.473 -1.089 -SRM C3D C CR5 0.000 0.831 3.587 -0.075 -SRM C2D C CR5 0.000 1.478 4.048 1.063 -SRM CAD C CH2 0.000 1.444 3.490 2.483 -SRM HAD1 H H 0.000 0.524 2.923 2.643 -SRM HAD2 H H 0.000 1.500 4.303 3.210 -SRM CBD C CH2 0.000 2.645 2.570 2.655 -SRM HBD1 H H 0.000 3.540 3.187 2.556 -SRM HBD2 H H 0.000 2.613 1.843 1.841 -SRM CCD C C 0.000 2.676 1.840 3.985 -SRM O2D O OC -0.500 1.612 1.411 4.483 -SRM O1D O OC -0.500 3.787 1.680 4.539 -SRM C1D C CR5 0.000 2.141 5.265 0.639 -SRM CHD C C1 0.000 2.848 6.140 1.464 -SRM HHD H H 0.000 2.850 5.888 2.511 -SRM C4D C CR5 0.000 1.152 4.439 -1.186 -SRM CHA C C1 0.000 0.548 4.443 -2.438 -SRM HHA H H 0.000 -0.014 3.553 -2.666 -SRM ND N NR5 0.000 1.958 5.440 -0.702 -SRM FE FE FE 0.000 2.687 7.011 -1.857 -SRM NA N NR5 0.000 1.229 6.603 -3.342 -SRM C4A C CR5 0.000 0.781 7.461 -4.310 -SRM C3A C CR5 0.000 -0.431 6.846 -5.010 -SRM CAA C CH2 0.000 -0.570 7.254 -6.432 -SRM HAA1 H H 0.000 -0.964 6.395 -6.979 -SRM HAA2 H H 0.000 0.430 7.490 -6.801 -SRM CBA C CH2 0.000 -1.485 8.452 -6.638 -SRM HBA1 H H 0.000 -1.120 9.266 -6.008 -SRM HBA2 H H 0.000 -2.489 8.167 -6.317 -SRM CCA C C 0.000 -1.526 8.911 -8.090 -SRM O2A O OC -0.500 -0.522 9.493 -8.558 -SRM O1A O OC -0.500 -2.559 8.713 -8.768 -SRM C2A C CT 0.000 -0.180 5.363 -4.796 -SRM CDA C CH2 0.000 -1.581 4.637 -4.788 -SRM HDA1 H H 0.000 -2.199 5.186 -5.502 -SRM HDA2 H H 0.000 -1.978 4.780 -3.781 -SRM CEA C C 0.000 -1.595 3.149 -5.137 -SRM O4A O OC -0.500 -2.288 2.759 -6.103 -SRM O3A O OC -0.500 -0.909 2.355 -4.455 -SRM CMA C CH3 0.000 0.873 4.731 -5.745 -SRM HMA3 H H 0.000 1.743 5.338 -5.772 -SRM HMA2 H H 0.000 1.134 3.763 -5.399 -SRM HMA1 H H 0.000 0.473 4.654 -6.725 -SRM C1A C CR5 0.000 0.546 5.402 -3.444 -SRM NB N NR5 0.000 2.956 8.840 -2.790 -SRM C4B C CR5 0.000 4.019 9.668 -2.456 -SRM C3B C CR5 0.000 4.299 10.544 -3.688 -SRM CAB C CH2 0.000 5.147 9.756 -4.696 -SRM HAB1 H H 0.000 5.147 10.282 -5.653 -SRM HAB2 H H 0.000 4.714 8.762 -4.829 -SRM CBB C CH2 0.000 6.578 9.625 -4.186 -SRM HBB1 H H 0.000 6.542 9.126 -3.216 -SRM HBB2 H H 0.000 6.981 10.633 -4.061 -SRM CCB C C 0.000 7.474 8.831 -5.137 -SRM O2B O OC -0.500 7.738 7.642 -4.855 -SRM O1B O OC -0.500 7.912 9.392 -6.166 -SRM C2B C CT 0.000 2.879 10.730 -4.245 -SRM CMB C CH3 0.000 2.791 10.926 -5.822 -SRM HMB3 H H 0.000 3.296 10.133 -6.321 -SRM HMB2 H H 0.000 1.774 10.932 -6.136 -SRM HMB1 H H 0.000 3.240 11.848 -6.105 -SRM CDB C CH2 0.000 2.209 11.838 -3.462 -SRM HDB1 H H 0.000 2.549 11.701 -2.434 -SRM HDB2 H H 0.000 1.141 11.620 -3.524 -SRM CEB C C 0.000 2.458 13.271 -3.891 -SRM O4B O OC -0.500 3.631 13.652 -4.101 -SRM O3B O OC -0.500 1.465 14.022 -4.006 -SRM C1B C CR5 0.000 2.239 9.411 -3.802 -SRM CHB C C1 0.000 1.226 8.764 -4.481 -SRM HHB H H 0.000 0.719 9.341 -5.235 -SRM NC N NR5 0.000 3.661 7.738 -0.143 -SRM C4C C CR5 0.000 3.548 7.287 1.126 -SRM C3C C CR5 0.000 4.289 8.129 2.012 -SRM C2C C CR5 0.000 4.888 9.046 1.187 -SRM CDC C CH2 0.000 5.764 10.218 1.592 -SRM HCD1 H H 0.000 5.570 10.392 2.652 -SRM HCD2 H H 0.000 5.414 11.075 1.013 -SRM CEC C C 0.000 7.254 10.033 1.373 -SRM O4C O OC -0.500 8.012 11.013 1.548 -SRM O3C O OC -0.500 7.683 8.913 1.015 -SRM C1C C CR5 0.000 4.568 8.748 -0.189 -SRM CHC C C1 0.000 4.755 9.597 -1.282 -SRM HHC H H 0.000 5.578 10.287 -1.204 -SRM CAC C CH2 0.000 4.243 8.167 3.524 -SRM HAC1 H H 0.000 3.400 7.540 3.822 -SRM HAC2 H H 0.000 4.040 9.203 3.800 -SRM CBC C CH2 0.000 5.511 7.688 4.233 -SRM HBC1 H H 0.000 5.551 8.179 5.208 -SRM HBC2 H H 0.000 6.366 8.006 3.632 -SRM CCC C C 0.000 5.554 6.178 4.421 -SRM O1C O OC -0.500 5.760 5.443 3.430 -SRM O2C O OC -0.500 5.396 5.717 5.573 +SRM FE FE FE FE 2.00 14.145 42.533 25.391 +SRM CHA CHA C C1 0 14.805 39.215 25.738 +SRM CHB CHB C C1 0 15.337 42.245 22.217 +SRM CHC CHC C C1 0 13.476 45.810 24.858 +SRM CHD CHD C C1 0 12.106 42.483 28.117 +SRM NA NA N NRD5 0 15.339 41.162 24.382 +SRM C1A C1A C CR5 0 15.474 39.837 24.689 +SRM C2A C2A C CT 0 16.434 39.119 23.722 +SRM CMA CMA C CH3 0 17.553 38.381 24.497 +SRM CDA CDA C CH2 0 15.704 38.120 22.743 +SRM CEA CEA C C 0 15.001 36.885 23.294 +SRM O3A O3A O O 0 13.790 36.997 23.581 +SRM O4A O4A O OC -1 15.670 35.834 23.399 +SRM C3A C3A C CH1 0 16.935 40.332 22.852 +SRM CAA CAA C CH2 0 18.299 41.020 23.155 +SRM CBA CBA C CH2 0 18.878 41.892 22.040 +SRM CCA CCA C C 0 20.211 42.527 22.394 +SRM O1A O1A O O 0 21.244 41.840 22.254 +SRM O2A O2A O OC -1 20.208 43.706 22.808 +SRM C4A C4A C CR5 0 15.797 41.308 23.123 +SRM NB NB N NRD5 0 14.412 43.810 23.782 +SRM C1B C1B C CR5 0 14.789 43.491 22.511 +SRM C2B C2B C CT 0 14.552 44.644 21.525 +SRM CMB CMB C CH3 0 15.614 44.704 20.402 +SRM CDB CDB C CH2 0 13.127 44.443 20.895 +SRM CEB CEB C C 0 12.602 45.494 19.923 +SRM O3B O3B O O 0 12.772 45.287 18.702 +SRM O4B O4B O OC -1 12.013 46.484 20.406 +SRM C3B C3B C CH1 0 14.596 45.845 22.539 +SRM CAB CAB C CH2 0 15.934 46.586 22.837 +SRM CBB CBB C CH2 0 15.797 48.052 23.253 +SRM CCB CCB C C 0 17.121 48.719 23.581 +SRM O1B O1B O O 0 17.801 49.171 22.636 +SRM O2B O2B O OC -1 17.465 48.783 24.780 +SRM C4B C4B C CR5 0 14.133 45.144 23.813 +SRM NC NC N NRD5 -1 12.899 43.925 26.335 +SRM C1C C1C C CR5 0 12.913 45.255 26.065 +SRM C2C C2C C CR5 0 12.327 45.939 27.122 +SRM CDC CDC C CH2 0 12.172 47.432 27.205 +SRM CEC CEC C C 0 13.450 48.205 27.517 +SRM O3C O3C O O 0 14.071 47.908 28.564 +SRM O4C O4C O OC -1 13.810 49.095 26.710 +SRM C3C C3C C CR5 0 11.934 44.988 28.051 +SRM CAC CAC C CH2 0 11.253 45.247 29.371 +SRM CBC CBC C CH2 0 12.206 45.514 30.533 +SRM CCC CCC C C 0 12.956 44.286 31.042 +SRM O1C O1C O O 0 14.013 43.964 30.461 +SRM O2C O2C O OC -1 12.474 43.665 32.012 +SRM C4C C4C C CR5 0 12.286 43.751 27.535 +SRM ND ND N NRD5 -1 13.540 41.073 26.751 +SRM C1D C1D C CR5 0 12.663 41.237 27.777 +SRM C2D C2D C CR5 0 12.439 40.013 28.386 +SRM CAD CAD C CH2 0 11.530 39.768 29.564 +SRM CBD CBD C CH2 0 12.188 39.996 30.922 +SRM CCD CCD C C 0 11.281 39.724 32.119 +SRM O1D O1D O O 0 10.710 40.696 32.655 +SRM O2D O2D O OC -1 11.155 38.541 32.501 +SRM C3D C3D C CR5 0 13.209 39.078 27.710 +SRM CDD CDD C CH2 0 13.320 37.605 27.992 +SRM CED CED C C 0 14.560 37.180 28.771 +SRM O3D O3D O O 0 14.754 37.708 29.890 +SRM O4D O4D O OC -1 15.317 36.327 28.252 +SRM C4D C4D C CR5 0 13.884 39.762 26.706 +SRM HHA HHA H H 0 14.961 38.290 25.837 +SRM HHB HHB H H 0 15.533 42.063 21.314 +SRM HHC HHC H H 0 13.388 46.745 24.759 +SRM HHD HHD H H 0 11.548 42.473 28.880 +SRM HMA1 HMA1 H H 0 18.246 38.081 23.876 +SRM HMA2 HMA2 H H 0 17.181 37.605 24.958 +SRM HMA3 HMA3 H H 0 17.946 38.979 25.161 +SRM HDA1 HDA1 H H 0 16.358 37.809 22.090 +SRM HDA2 HDA2 H H 0 15.037 38.627 22.244 +SRM H1 H1 H H 0 16.910 40.098 21.887 +SRM HAA1 HAA1 H H 0 18.966 40.331 23.360 +SRM HAA2 HAA2 H H 0 18.197 41.575 23.963 +SRM HBA1 HBA1 H H 0 18.241 42.604 21.823 +SRM HBA2 HBA2 H H 0 18.997 41.344 21.234 +SRM HMB1 HMB1 H H 0 15.554 45.560 19.936 +SRM HMB2 HMB2 H H 0 15.458 43.981 19.762 +SRM HMB3 HMB3 H H 0 16.507 44.599 20.781 +SRM HDB1 HDB1 H H 0 12.482 44.364 21.622 +SRM HDB2 HDB2 H H 0 13.125 43.585 20.433 +SRM H2 H2 H H 0 13.907 46.518 22.297 +SRM HAB1 HAB1 H H 0 16.505 46.560 22.044 +SRM HAB2 HAB2 H H 0 16.410 46.104 23.553 +SRM HBB1 HBB1 H H 0 15.213 48.112 24.039 +SRM HBB2 HBB2 H H 0 15.367 48.552 22.525 +SRM HCD1 HCD1 H H 0 11.506 47.657 27.892 +SRM HCD2 HCD2 H H 0 11.823 47.757 26.345 +SRM HAC1 HAC1 H H 0 10.686 44.480 29.603 +SRM HAC2 HAC2 H H 0 10.646 46.014 29.282 +SRM HBC1 HBC1 H H 0 11.692 45.898 31.281 +SRM HBC2 HBC2 H H 0 12.866 46.189 30.252 +SRM HAD1 HAD1 H H 0 11.186 38.850 29.533 +SRM HAD2 HAD2 H H 0 10.745 40.355 29.495 +SRM HBD1 HBD1 H H 0 12.499 40.929 30.971 +SRM HBD2 HBD2 H H 0 12.981 39.416 30.992 +SRM HDD1 HDD1 H H 0 13.320 37.122 27.134 +SRM HDD2 HDD2 H H 0 12.529 37.305 28.492 loop_ _chem_comp_tree.comp_id @@ -123,225 +127,331 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -SRM O4D n/a CED START -SRM CED O4D CDD . -SRM O3D CED . . -SRM CDD CED C3D . -SRM HDD1 CDD . . -SRM HDD2 CDD . . -SRM C3D CDD C4D . -SRM C2D C3D C1D . -SRM CAD C2D CBD . -SRM HAD1 CAD . . -SRM HAD2 CAD . . -SRM CBD CAD CCD . -SRM HBD1 CBD . . -SRM HBD2 CBD . . -SRM CCD CBD O1D . -SRM O2D CCD . . -SRM O1D CCD . . -SRM C1D C2D CHD . -SRM CHD C1D HHD . -SRM HHD CHD . . -SRM C4D C3D ND . -SRM CHA C4D HHA . -SRM HHA CHA . . -SRM ND C4D FE . -SRM FE ND NC . -SRM NA FE C4A . -SRM C4A NA C3A . -SRM C3A C4A C2A . -SRM CAA C3A CBA . -SRM HAA1 CAA . . -SRM HAA2 CAA . . -SRM CBA CAA CCA . -SRM HBA1 CBA . . -SRM HBA2 CBA . . -SRM CCA CBA O1A . -SRM O2A CCA . . -SRM O1A CCA . . -SRM C2A C3A C1A . -SRM CDA C2A CEA . -SRM HDA1 CDA . . -SRM HDA2 CDA . . -SRM CEA CDA O3A . -SRM O4A CEA . . -SRM O3A CEA . . -SRM CMA C2A HMA1 . -SRM HMA3 CMA . . -SRM HMA2 CMA . . -SRM HMA1 CMA . . -SRM C1A C2A . . -SRM NB FE C4B . -SRM C4B NB C3B . -SRM C3B C4B C2B . -SRM CAB C3B CBB . -SRM HAB1 CAB . . -SRM HAB2 CAB . . -SRM CBB CAB CCB . -SRM HBB1 CBB . . -SRM HBB2 CBB . . -SRM CCB CBB O1B . -SRM O2B CCB . . -SRM O1B CCB . . -SRM C2B C3B C1B . -SRM CMB C2B HMB1 . -SRM HMB3 CMB . . -SRM HMB2 CMB . . -SRM HMB1 CMB . . -SRM CDB C2B CEB . -SRM HDB1 CDB . . -SRM HDB2 CDB . . -SRM CEB CDB O3B . -SRM O4B CEB . . -SRM O3B CEB . . -SRM C1B C2B CHB . -SRM CHB C1B HHB . -SRM HHB CHB . . -SRM NC FE C4C . -SRM C4C NC C3C . -SRM C3C C4C CAC . -SRM C2C C3C C1C . -SRM CDC C2C CEC . -SRM HCD1 CDC . . -SRM HCD2 CDC . . -SRM CEC CDC O3C . -SRM O4C CEC . . -SRM O3C CEC . . -SRM C1C C2C CHC . -SRM CHC C1C HHC . -SRM HHC CHC . . -SRM CAC C3C CBC . -SRM HAC1 CAC . . -SRM HAC2 CAC . . -SRM CBC CAC CCC . -SRM HBC1 CBC . . -SRM HBC2 CBC . . -SRM CCC CBC O2C . -SRM O1C CCC . . -SRM O2C CCC . END -SRM CHA C1A . ADD -SRM CHB C4A . ADD -SRM CHC C4B . ADD -SRM CHD C4C . ADD -SRM NA C1A . ADD -SRM NB C1B . ADD -SRM NC C1C . ADD -SRM ND C1D . ADD +SRM O4D n/a CED START +SRM CED O4D CDD . +SRM O3D CED . . +SRM CDD CED C3D . +SRM HDD1 CDD . . +SRM HDD2 CDD . . +SRM C3D CDD C4D . +SRM C2D C3D C1D . +SRM CAD C2D CBD . +SRM HAD1 CAD . . +SRM HAD2 CAD . . +SRM CBD CAD CCD . +SRM HBD1 CBD . . +SRM HBD2 CBD . . +SRM CCD CBD O1D . +SRM O2D CCD . . +SRM O1D CCD . . +SRM C1D C2D CHD . +SRM CHD C1D HHD . +SRM HHD CHD . . +SRM C4D C3D ND . +SRM CHA C4D HHA . +SRM HHA CHA . . +SRM ND C4D FE . +SRM FE ND NC . +SRM NA FE C4A . +SRM C4A NA C3A . +SRM C3A C4A C2A . +SRM CAA C3A CBA . +SRM HAA1 CAA . . +SRM HAA2 CAA . . +SRM CBA CAA CCA . +SRM HBA1 CBA . . +SRM HBA2 CBA . . +SRM CCA CBA O1A . +SRM O2A CCA . . +SRM O1A CCA . . +SRM C2A C3A C1A . +SRM CDA C2A CEA . +SRM HDA1 CDA . . +SRM HDA2 CDA . . +SRM CEA CDA O3A . +SRM O4A CEA . . +SRM O3A CEA . . +SRM CMA C2A HMA1 . +SRM HMA3 CMA . . +SRM HMA2 CMA . . +SRM HMA1 CMA . . +SRM C1A C2A . . +SRM NB FE C4B . +SRM C4B NB C3B . +SRM C3B C4B C2B . +SRM CAB C3B CBB . +SRM HAB1 CAB . . +SRM HAB2 CAB . . +SRM CBB CAB CCB . +SRM HBB1 CBB . . +SRM HBB2 CBB . . +SRM CCB CBB O1B . +SRM O2B CCB . . +SRM O1B CCB . . +SRM C2B C3B C1B . +SRM CMB C2B HMB1 . +SRM HMB3 CMB . . +SRM HMB2 CMB . . +SRM HMB1 CMB . . +SRM CDB C2B CEB . +SRM HDB1 CDB . . +SRM HDB2 CDB . . +SRM CEB CDB O3B . +SRM O4B CEB . . +SRM O3B CEB . . +SRM C1B C2B CHB . +SRM CHB C1B HHB . +SRM HHB CHB . . +SRM NC FE C4C . +SRM C4C NC C3C . +SRM C3C C4C CAC . +SRM C2C C3C C1C . +SRM CDC C2C CEC . +SRM HCD1 CDC . . +SRM HCD2 CDC . . +SRM CEC CDC O3C . +SRM O4C CEC . . +SRM O3C CEC . . +SRM C1C C2C CHC . +SRM CHC C1C HHC . +SRM HHC CHC . . +SRM CAC C3C CBC . +SRM HAC1 CAC . . +SRM HAC2 CAC . . +SRM CBC CAC CCC . +SRM HBC1 CBC . . +SRM HBC2 CBC . . +SRM CCC CBC O2C . +SRM O1C CCC . . +SRM O2C CCC . END +SRM CHA C1A . ADD +SRM CHB C4A . ADD +SRM CHC C4B . ADD +SRM CHD C4C . ADD +SRM NA C1A . ADD +SRM NB C1B . ADD +SRM NC C1C . ADD +SRM ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SRM CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +SRM CHB C(C[5]C[5]N[5])2(H) +SRM CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +SRM CHD C(C[5a]C[5a]N[5a])2(H) +SRM NA N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SRM C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +SRM C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SRM CMA C(C[5]C[5]2C)(H)3 +SRM CDA C(C[5]C[5]2C)(COO)(H)2 +SRM CEA C(CC[5]HH)(O)2 +SRM O3A O(CCO) +SRM O4A O(CCO) +SRM C3A C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SRM CAA C(C[5]C[5]2H)(CCHH)(H)2 +SRM CBA C(CC[5]HH)(COO)(H)2 +SRM CCA C(CCHH)(O)2 +SRM O1A O(CCO) +SRM O2A O(CCO) +SRM C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} +SRM NB N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SRM C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +SRM C2B C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} +SRM CMB C(C[5]C[5]2C)(H)3 +SRM CDB C(C[5]C[5]2C)(COO)(H)2 +SRM CEB C(CC[5]HH)(O)2 +SRM O3B O(CCO) +SRM O4B O(CCO) +SRM C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} +SRM CAB C(C[5]C[5]2H)(CCHH)(H)2 +SRM CBB C(CC[5]HH)(COO)(H)2 +SRM CCB C(CCHH)(O)2 +SRM O1B O(CCO) +SRM O2B O(CCO) +SRM C4B C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} +SRM NC N[5a](C[5a]C[5a]C)2{2|C<4>} +SRM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +SRM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SRM CDC C(C[5a]C[5a]2)(COO)(H)2 +SRM CEC C(CC[5a]HH)(O)2 +SRM O3C O(CCO) +SRM O4C O(CCO) +SRM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SRM CAC C(C[5a]C[5a]2)(CCHH)(H)2 +SRM CBC C(CC[5a]HH)(COO)(H)2 +SRM CCC C(CCHH)(O)2 +SRM O1C O(CCO) +SRM O2C O(CCO) +SRM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +SRM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +SRM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +SRM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SRM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +SRM CBD C(CC[5a]HH)(COO)(H)2 +SRM CCD C(CCHH)(O)2 +SRM O1D O(CCO) +SRM O2D O(CCO) +SRM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +SRM CDD C(C[5a]C[5a]2)(COO)(H)2 +SRM CED C(CC[5a]HH)(O)2 +SRM O3D O(CCO) +SRM O4D O(CCO) +SRM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +SRM HHA H(CC[5a]C[5]) +SRM HHB H(CC[5]2) +SRM HHC H(CC[5a]C[5]) +SRM HHD H(CC[5a]2) +SRM HMA1 H(CC[5]HH) +SRM HMA2 H(CC[5]HH) +SRM HMA3 H(CC[5]HH) +SRM HDA1 H(CC[5]CH) +SRM HDA2 H(CC[5]CH) +SRM H1 H(C[5]C[5]2C) +SRM HAA1 H(CC[5]CH) +SRM HAA2 H(CC[5]CH) +SRM HBA1 H(CCCH) +SRM HBA2 H(CCCH) +SRM HMB1 H(CC[5]HH) +SRM HMB2 H(CC[5]HH) +SRM HMB3 H(CC[5]HH) +SRM HDB1 H(CC[5]CH) +SRM HDB2 H(CC[5]CH) +SRM H2 H(C[5]C[5]2C) +SRM HAB1 H(CC[5]CH) +SRM HAB2 H(CC[5]CH) +SRM HBB1 H(CCCH) +SRM HBB2 H(CCCH) +SRM HCD1 H(CC[5a]CH) +SRM HCD2 H(CC[5a]CH) +SRM HAC1 H(CC[5a]CH) +SRM HAC2 H(CC[5a]CH) +SRM HBC1 H(CCCH) +SRM HBC2 H(CCCH) +SRM HAD1 H(CC[5a]CH) +SRM HAD2 H(CC[5a]CH) +SRM HBD1 H(CCCH) +SRM HBD2 H(CCCH) +SRM HDD1 H(CC[5a]CH) +SRM HDD2 H(CC[5a]CH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SRM NA FE single 2.090 0.020 2.090 0.020 -SRM NB FE single 2.090 0.020 2.090 0.020 -SRM NC FE single 2.090 0.020 2.090 0.020 -SRM FE ND single 2.090 0.020 2.090 0.020 -SRM CHA C1A double 1.483 0.020 1.483 0.020 -SRM CHA C4D single 1.483 0.020 1.483 0.020 -SRM HHA CHA single 1.082 0.013 0.975 0.010 -SRM CHB C4A single 1.483 0.020 1.483 0.020 -SRM CHB C1B double 1.483 0.020 1.483 0.020 -SRM HHB CHB single 1.082 0.013 0.975 0.010 -SRM CHC C4B single 1.483 0.020 1.483 0.020 -SRM CHC C1C double 1.483 0.020 1.483 0.020 -SRM HHC CHC single 1.082 0.013 0.975 0.010 -SRM CHD C4C double 1.483 0.020 1.483 0.020 -SRM CHD C1D single 1.483 0.020 1.483 0.020 -SRM HHD CHD single 1.082 0.013 0.975 0.010 -SRM NA C1A single 1.337 0.020 1.337 0.020 -SRM C4A NA single 1.337 0.020 1.337 0.020 -SRM C1A C2A single 1.500 0.020 1.500 0.020 -SRM CMA C2A single 1.524 0.020 1.524 0.020 -SRM CDA C2A single 1.524 0.020 1.524 0.020 -SRM C2A C3A single 1.500 0.020 1.500 0.020 -SRM HMA1 CMA single 1.089 0.010 0.989 0.005 -SRM HMA2 CMA single 1.089 0.010 0.989 0.005 -SRM HMA3 CMA single 1.089 0.010 0.989 0.005 -SRM CEA CDA single 1.510 0.020 1.510 0.020 -SRM HDA1 CDA single 1.089 0.010 0.989 0.005 -SRM HDA2 CDA single 1.089 0.010 0.989 0.005 -SRM O3A CEA deloc 1.250 0.020 1.250 0.020 -SRM O4A CEA deloc 1.250 0.020 1.250 0.020 -SRM CAA C3A single 1.510 0.020 1.510 0.020 -SRM C3A C4A double 1.490 0.020 1.490 0.020 -SRM CBA CAA single 1.524 0.020 1.524 0.020 -SRM HAA1 CAA single 1.089 0.010 0.989 0.005 -SRM HAA2 CAA single 1.089 0.010 0.989 0.005 -SRM CCA CBA single 1.510 0.020 1.510 0.020 -SRM HBA1 CBA single 1.089 0.010 0.989 0.005 -SRM HBA2 CBA single 1.089 0.010 0.989 0.005 -SRM O1A CCA deloc 1.250 0.020 1.250 0.020 -SRM O2A CCA deloc 1.250 0.020 1.250 0.020 -SRM NB C1B single 1.337 0.020 1.337 0.020 -SRM C4B NB single 1.337 0.020 1.337 0.020 -SRM C1B C2B single 1.500 0.020 1.500 0.020 -SRM CMB C2B single 1.524 0.020 1.524 0.020 -SRM CDB C2B single 1.524 0.020 1.524 0.020 -SRM C2B C3B single 1.500 0.020 1.500 0.020 -SRM HMB1 CMB single 1.089 0.010 0.989 0.005 -SRM HMB2 CMB single 1.089 0.010 0.989 0.005 -SRM HMB3 CMB single 1.089 0.010 0.989 0.005 -SRM CEB CDB single 1.510 0.020 1.510 0.020 -SRM HDB1 CDB single 1.089 0.010 0.989 0.005 -SRM HDB2 CDB single 1.089 0.010 0.989 0.005 -SRM O3B CEB deloc 1.250 0.020 1.250 0.020 -SRM O4B CEB deloc 1.250 0.020 1.250 0.020 -SRM CAB C3B single 1.510 0.020 1.510 0.020 -SRM C3B C4B double 1.490 0.020 1.490 0.020 -SRM CBB CAB single 1.524 0.020 1.524 0.020 -SRM HAB1 CAB single 1.089 0.010 0.989 0.005 -SRM HAB2 CAB single 1.089 0.010 0.989 0.005 -SRM CCB CBB single 1.510 0.020 1.510 0.020 -SRM HBB1 CBB single 1.089 0.010 0.989 0.005 -SRM HBB2 CBB single 1.089 0.010 0.989 0.005 -SRM O1B CCB deloc 1.250 0.020 1.250 0.020 -SRM O2B CCB deloc 1.250 0.020 1.250 0.020 -SRM NC C1C single 1.337 0.020 1.337 0.020 -SRM C4C NC single 1.337 0.020 1.337 0.020 -SRM C1C C2C single 1.490 0.020 1.490 0.020 -SRM CDC C2C single 1.510 0.020 1.510 0.020 -SRM C2C C3C double 1.490 0.020 1.490 0.020 -SRM CEC CDC single 1.510 0.020 1.510 0.020 -SRM HCD1 CDC single 1.089 0.010 0.989 0.005 -SRM HCD2 CDC single 1.089 0.010 0.989 0.005 -SRM O3C CEC deloc 1.250 0.020 1.250 0.020 -SRM O4C CEC deloc 1.250 0.020 1.250 0.020 -SRM CAC C3C single 1.510 0.020 1.510 0.020 -SRM C3C C4C single 1.490 0.020 1.490 0.020 -SRM CBC CAC single 1.524 0.020 1.524 0.020 -SRM HAC1 CAC single 1.089 0.010 0.989 0.005 -SRM HAC2 CAC single 1.089 0.010 0.989 0.005 -SRM CCC CBC single 1.510 0.020 1.510 0.020 -SRM HBC1 CBC single 1.089 0.010 0.989 0.005 -SRM HBC2 CBC single 1.089 0.010 0.989 0.005 -SRM O1C CCC deloc 1.250 0.020 1.250 0.020 -SRM O2C CCC deloc 1.250 0.020 1.250 0.020 -SRM ND C1D single 1.337 0.020 1.337 0.020 -SRM ND C4D single 1.337 0.020 1.337 0.020 -SRM C1D C2D double 1.490 0.020 1.490 0.020 -SRM CAD C2D single 1.510 0.020 1.510 0.020 -SRM C2D C3D single 1.490 0.020 1.490 0.020 -SRM CBD CAD single 1.524 0.020 1.524 0.020 -SRM HAD1 CAD single 1.089 0.010 0.989 0.005 -SRM HAD2 CAD single 1.089 0.010 0.989 0.005 -SRM CCD CBD single 1.510 0.020 1.510 0.020 -SRM HBD1 CBD single 1.089 0.010 0.989 0.005 -SRM HBD2 CBD single 1.089 0.010 0.989 0.005 -SRM O1D CCD deloc 1.250 0.020 1.250 0.020 -SRM O2D CCD deloc 1.250 0.020 1.250 0.020 -SRM C3D CDD single 1.510 0.020 1.510 0.020 -SRM C4D C3D double 1.490 0.020 1.490 0.020 -SRM CDD CED single 1.510 0.020 1.510 0.020 -SRM HDD1 CDD single 1.089 0.010 0.989 0.005 -SRM HDD2 CDD single 1.089 0.010 0.989 0.005 -SRM O3D CED deloc 1.250 0.020 1.250 0.020 -SRM CED O4D deloc 1.250 0.020 1.250 0.020 +SRM FE NA SING n 1.99 0.07 1.99 0.07 +SRM FE NB SING n 1.99 0.07 1.99 0.07 +SRM FE NC SING n 1.99 0.07 1.99 0.07 +SRM FE ND SING n 1.99 0.07 1.99 0.07 +SRM CHA C1A DOUBLE n 1.381 0.0136 1.381 0.0136 +SRM CHA C4D SINGLE n 1.435 0.0190 1.435 0.0190 +SRM CHB C4A SINGLE n 1.369 0.0200 1.369 0.0200 +SRM CHB C1B DOUBLE n 1.369 0.0200 1.369 0.0200 +SRM CHC C4B SINGLE n 1.393 0.0200 1.393 0.0200 +SRM CHC C1C DOUBLE n 1.435 0.0190 1.435 0.0190 +SRM CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 +SRM CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +SRM NA C1A SINGLE n 1.366 0.0200 1.366 0.0200 +SRM NA C4A DOUBLE n 1.355 0.0191 1.355 0.0191 +SRM C1A C2A SINGLE n 1.524 0.0126 1.524 0.0126 +SRM C2A CMA SINGLE n 1.535 0.0100 1.535 0.0100 +SRM C2A CDA SINGLE n 1.549 0.0142 1.549 0.0142 +SRM C2A C3A SINGLE n 1.555 0.0100 1.555 0.0100 +SRM CDA CEA SINGLE n 1.518 0.0135 1.518 0.0135 +SRM CEA O3A DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CEA O4A SINGLE n 1.249 0.0161 1.249 0.0161 +SRM C3A CAA SINGLE n 1.544 0.0100 1.544 0.0100 +SRM C3A C4A SINGLE n 1.518 0.0114 1.518 0.0114 +SRM CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +SRM CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +SRM CCA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CCA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +SRM NB C1B SINGLE n 1.357 0.0200 1.357 0.0200 +SRM NB C4B DOUBLE n 1.365 0.0200 1.365 0.0200 +SRM C1B C2B SINGLE n 1.524 0.0126 1.524 0.0126 +SRM C2B CMB SINGLE n 1.535 0.0100 1.535 0.0100 +SRM C2B CDB SINGLE n 1.549 0.0142 1.549 0.0142 +SRM C2B C3B SINGLE n 1.555 0.0100 1.555 0.0100 +SRM CDB CEB SINGLE n 1.518 0.0135 1.518 0.0135 +SRM CEB O3B DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CEB O4B SINGLE n 1.249 0.0161 1.249 0.0161 +SRM C3B CAB SINGLE n 1.544 0.0100 1.544 0.0100 +SRM C3B C4B SINGLE n 1.518 0.0114 1.518 0.0114 +SRM CAB CBB SINGLE n 1.526 0.0118 1.526 0.0118 +SRM CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +SRM CCB O1B DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CCB O2B SINGLE n 1.249 0.0161 1.249 0.0161 +SRM NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +SRM NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +SRM C1C C2C SINGLE y 1.385 0.0129 1.385 0.0129 +SRM C2C CDC SINGLE n 1.498 0.0100 1.498 0.0100 +SRM C2C C3C DOUBLE y 1.372 0.0200 1.372 0.0200 +SRM CDC CEC SINGLE n 1.524 0.0124 1.524 0.0124 +SRM CEC O3C DOUBLE n 1.253 0.0138 1.253 0.0138 +SRM CEC O4C SINGLE n 1.253 0.0138 1.253 0.0138 +SRM C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +SRM C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +SRM CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +SRM CBC CCC SINGLE n 1.526 0.0100 1.526 0.0100 +SRM CCC O1C DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CCC O2C SINGLE n 1.249 0.0161 1.249 0.0161 +SRM ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +SRM ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +SRM C1D C2D DOUBLE y 1.374 0.0147 1.374 0.0147 +SRM C2D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +SRM C2D C3D SINGLE y 1.373 0.0200 1.373 0.0200 +SRM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +SRM CBD CCD SINGLE n 1.526 0.0100 1.526 0.0100 +SRM CCD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +SRM CCD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +SRM C3D CDD SINGLE n 1.498 0.0100 1.498 0.0100 +SRM C3D C4D DOUBLE y 1.385 0.0129 1.385 0.0129 +SRM CDD CED SINGLE n 1.524 0.0124 1.524 0.0124 +SRM CED O3D DOUBLE n 1.253 0.0138 1.253 0.0138 +SRM CED O4D SINGLE n 1.253 0.0138 1.253 0.0138 +SRM CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 +SRM CHB HHB SINGLE n 1.085 0.0150 0.943 0.0200 +SRM CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 +SRM CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +SRM CMA HMA1 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CMA HMA2 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CMA HMA3 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CDA HDA1 SINGLE n 1.092 0.0100 0.974 0.0127 +SRM CDA HDA2 SINGLE n 1.092 0.0100 0.974 0.0127 +SRM C3A H1 SINGLE n 1.092 0.0100 0.993 0.0100 +SRM CAA HAA1 SINGLE n 1.092 0.0100 0.985 0.0191 +SRM CAA HAA2 SINGLE n 1.092 0.0100 0.985 0.0191 +SRM CBA HBA1 SINGLE n 1.092 0.0100 0.981 0.0172 +SRM CBA HBA2 SINGLE n 1.092 0.0100 0.981 0.0172 +SRM CMB HMB1 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CMB HMB2 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CMB HMB3 SINGLE n 1.092 0.0100 0.976 0.0200 +SRM CDB HDB1 SINGLE n 1.092 0.0100 0.974 0.0127 +SRM CDB HDB2 SINGLE n 1.092 0.0100 0.974 0.0127 +SRM C3B H2 SINGLE n 1.092 0.0100 0.993 0.0100 +SRM CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0191 +SRM CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0191 +SRM CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0172 +SRM CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0172 +SRM CDC HCD1 SINGLE n 1.092 0.0100 0.984 0.0100 +SRM CDC HCD2 SINGLE n 1.092 0.0100 0.984 0.0100 +SRM CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 +SRM CAC HAC2 SINGLE n 1.092 0.0100 0.983 0.0149 +SRM CBC HBC1 SINGLE n 1.092 0.0100 0.985 0.0125 +SRM CBC HBC2 SINGLE n 1.092 0.0100 0.985 0.0125 +SRM CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +SRM CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +SRM CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +SRM CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +SRM CDD HDD1 SINGLE n 1.092 0.0100 0.984 0.0100 +SRM CDD HDD2 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -350,198 +460,196 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SRM O4D CED O3D 123.000 3.000 -SRM O4D CED CDD 118.500 3.000 -SRM O3D CED CDD 118.500 3.000 -SRM CED CDD HDD1 109.470 3.000 -SRM CED CDD HDD2 109.470 3.000 -SRM CED CDD C3D 109.500 3.000 -SRM HDD1 CDD HDD2 107.900 3.000 -SRM HDD1 CDD C3D 109.470 3.000 -SRM HDD2 CDD C3D 109.470 3.000 -SRM CDD C3D C2D 126.000 3.000 -SRM CDD C3D C4D 126.000 3.000 -SRM C2D C3D C4D 108.000 3.000 -SRM C3D C2D CAD 126.000 3.000 -SRM C3D C2D C1D 108.000 3.000 -SRM CAD C2D C1D 126.000 3.000 -SRM C2D CAD HAD1 109.470 3.000 -SRM C2D CAD HAD2 109.470 3.000 -SRM C2D CAD CBD 109.470 3.000 -SRM HAD1 CAD HAD2 107.900 3.000 -SRM HAD1 CAD CBD 109.470 3.000 -SRM HAD2 CAD CBD 109.470 3.000 -SRM CAD CBD HBD1 109.470 3.000 -SRM CAD CBD HBD2 109.470 3.000 -SRM CAD CBD CCD 109.470 3.000 -SRM HBD1 CBD HBD2 107.900 3.000 -SRM HBD1 CBD CCD 109.470 3.000 -SRM HBD2 CBD CCD 109.470 3.000 -SRM CBD CCD O2D 118.500 3.000 -SRM CBD CCD O1D 118.500 3.000 -SRM O2D CCD O1D 123.000 3.000 -SRM C2D C1D CHD 117.000 3.000 -SRM C2D C1D ND 108.000 3.000 -SRM CHD C1D ND 108.000 3.000 -SRM C1D CHD HHD 120.000 3.000 -SRM C1D CHD C4C 120.000 3.000 -SRM HHD CHD C4C 120.000 3.000 -SRM C3D C4D CHA 117.000 3.000 -SRM C3D C4D ND 108.000 3.000 -SRM CHA C4D ND 108.000 3.000 -SRM C4D CHA HHA 120.000 3.000 -SRM C4D CHA C1A 120.000 3.000 -SRM HHA CHA C1A 120.000 3.000 -SRM C4D ND FE 126.000 3.000 -SRM C4D ND C1D 108.000 3.000 -SRM FE ND C1D 126.000 3.000 -SRM ND FE NA 90.000 3.000 -SRM ND FE NB 180.000 3.000 -SRM ND FE NC 90.000 3.000 -SRM NA FE NB 90.000 3.000 -SRM NA FE NC 180.000 3.000 -SRM NB FE NC 90.000 3.000 -SRM FE NA C4A 126.000 3.000 -SRM FE NA C1A 126.000 3.000 -SRM C4A NA C1A 108.000 3.000 -SRM NA C4A C3A 108.000 3.000 -SRM NA C4A CHB 108.000 3.000 -SRM C3A C4A CHB 117.000 3.000 -SRM C4A C3A CAA 126.000 3.000 -SRM C4A C3A C2A 126.000 3.000 -SRM CAA C3A C2A 108.000 3.000 -SRM C3A CAA HAA1 109.470 3.000 -SRM C3A CAA HAA2 109.470 3.000 -SRM C3A CAA CBA 109.470 3.000 -SRM HAA1 CAA HAA2 107.900 3.000 -SRM HAA1 CAA CBA 109.470 3.000 -SRM HAA2 CAA CBA 109.470 3.000 -SRM CAA CBA HBA1 109.470 3.000 -SRM CAA CBA HBA2 109.470 3.000 -SRM CAA CBA CCA 109.470 3.000 -SRM HBA1 CBA HBA2 107.900 3.000 -SRM HBA1 CBA CCA 109.470 3.000 -SRM HBA2 CBA CCA 109.470 3.000 -SRM CBA CCA O2A 118.500 3.000 -SRM CBA CCA O1A 118.500 3.000 -SRM O2A CCA O1A 123.000 3.000 -SRM C3A C2A CDA 109.470 3.000 -SRM C3A C2A CMA 109.470 3.000 -SRM C3A C2A C1A 109.500 3.000 -SRM CDA C2A CMA 111.000 3.000 -SRM CDA C2A C1A 109.470 3.000 -SRM CMA C2A C1A 109.470 3.000 -SRM C2A CDA HDA1 109.470 3.000 -SRM C2A CDA HDA2 109.470 3.000 -SRM C2A CDA CEA 109.470 3.000 -SRM HDA1 CDA HDA2 107.900 3.000 -SRM HDA1 CDA CEA 109.470 3.000 -SRM HDA2 CDA CEA 109.470 3.000 -SRM CDA CEA O4A 118.500 3.000 -SRM CDA CEA O3A 118.500 3.000 -SRM O4A CEA O3A 123.000 3.000 -SRM C2A CMA HMA3 109.470 3.000 -SRM C2A CMA HMA2 109.470 3.000 -SRM C2A CMA HMA1 109.470 3.000 -SRM HMA3 CMA HMA2 109.470 3.000 -SRM HMA3 CMA HMA1 109.470 3.000 -SRM HMA2 CMA HMA1 109.470 3.000 -SRM C2A C1A CHA 108.000 3.000 -SRM C2A C1A NA 108.000 3.000 -SRM CHA C1A NA 108.000 3.000 -SRM FE NB C4B 126.000 3.000 -SRM FE NB C1B 126.000 3.000 -SRM C4B NB C1B 108.000 3.000 -SRM NB C4B C3B 108.000 3.000 -SRM NB C4B CHC 108.000 3.000 -SRM C3B C4B CHC 117.000 3.000 -SRM C4B C3B CAB 126.000 3.000 -SRM C4B C3B C2B 126.000 3.000 -SRM CAB C3B C2B 108.000 3.000 -SRM C3B CAB HAB1 109.470 3.000 -SRM C3B CAB HAB2 109.470 3.000 -SRM C3B CAB CBB 109.470 3.000 -SRM HAB1 CAB HAB2 107.900 3.000 -SRM HAB1 CAB CBB 109.470 3.000 -SRM HAB2 CAB CBB 109.470 3.000 -SRM CAB CBB HBB1 109.470 3.000 -SRM CAB CBB HBB2 109.470 3.000 -SRM CAB CBB CCB 109.470 3.000 -SRM HBB1 CBB HBB2 107.900 3.000 -SRM HBB1 CBB CCB 109.470 3.000 -SRM HBB2 CBB CCB 109.470 3.000 -SRM CBB CCB O2B 118.500 3.000 -SRM CBB CCB O1B 118.500 3.000 -SRM O2B CCB O1B 123.000 3.000 -SRM C3B C2B CDB 109.470 3.000 -SRM C3B C2B CMB 109.470 3.000 -SRM C3B C2B C1B 109.500 3.000 -SRM CDB C2B CMB 111.000 3.000 -SRM CDB C2B C1B 109.470 3.000 -SRM CMB C2B C1B 109.470 3.000 -SRM C2B CDB HDB1 109.470 3.000 -SRM C2B CDB HDB2 109.470 3.000 -SRM C2B CDB CEB 109.470 3.000 -SRM HDB1 CDB HDB2 107.900 3.000 -SRM HDB1 CDB CEB 109.470 3.000 -SRM HDB2 CDB CEB 109.470 3.000 -SRM CDB CEB O4B 118.500 3.000 -SRM CDB CEB O3B 118.500 3.000 -SRM O4B CEB O3B 123.000 3.000 -SRM C2B CMB HMB3 109.470 3.000 -SRM C2B CMB HMB2 109.470 3.000 -SRM C2B CMB HMB1 109.470 3.000 -SRM HMB3 CMB HMB2 109.470 3.000 -SRM HMB3 CMB HMB1 109.470 3.000 -SRM HMB2 CMB HMB1 109.470 3.000 -SRM C2B C1B CHB 108.000 3.000 -SRM C2B C1B NB 108.000 3.000 -SRM CHB C1B NB 108.000 3.000 -SRM C1B CHB HHB 120.000 3.000 -SRM C1B CHB C4A 120.000 3.000 -SRM HHB CHB C4A 120.000 3.000 -SRM FE NC C4C 126.000 3.000 -SRM FE NC C1C 126.000 3.000 -SRM C4C NC C1C 108.000 3.000 -SRM NC C4C C3C 108.000 3.000 -SRM NC C4C CHD 108.000 3.000 -SRM C3C C4C CHD 117.000 3.000 -SRM C4C C3C C2C 108.000 3.000 -SRM C4C C3C CAC 126.000 3.000 -SRM C2C C3C CAC 126.000 3.000 -SRM C3C C2C CDC 126.000 3.000 -SRM C3C C2C C1C 108.000 3.000 -SRM CDC C2C C1C 126.000 3.000 -SRM C2C CDC HCD1 109.470 3.000 -SRM C2C CDC HCD2 109.470 3.000 -SRM C2C CDC CEC 109.500 3.000 -SRM HCD1 CDC HCD2 107.900 3.000 -SRM HCD1 CDC CEC 109.470 3.000 -SRM HCD2 CDC CEC 109.470 3.000 -SRM CDC CEC O4C 118.500 3.000 -SRM CDC CEC O3C 118.500 3.000 -SRM O4C CEC O3C 123.000 3.000 -SRM C2C C1C CHC 117.000 3.000 -SRM C2C C1C NC 108.000 3.000 -SRM CHC C1C NC 108.000 3.000 -SRM C1C CHC HHC 120.000 3.000 -SRM C1C CHC C4B 120.000 3.000 -SRM HHC CHC C4B 120.000 3.000 -SRM C3C CAC HAC1 109.470 3.000 -SRM C3C CAC HAC2 109.470 3.000 -SRM C3C CAC CBC 109.470 3.000 -SRM HAC1 CAC HAC2 107.900 3.000 -SRM HAC1 CAC CBC 109.470 3.000 -SRM HAC2 CAC CBC 109.470 3.000 -SRM CAC CBC HBC1 109.470 3.000 -SRM CAC CBC HBC2 109.470 3.000 -SRM CAC CBC CCC 109.470 3.000 -SRM HBC1 CBC HBC2 107.900 3.000 -SRM HBC1 CBC CCC 109.470 3.000 -SRM HBC2 CBC CCC 109.470 3.000 -SRM CBC CCC O1C 118.500 3.000 -SRM CBC CCC O2C 118.500 3.000 -SRM O1C CCC O2C 123.000 3.000 +SRM C1A CHA C4D 126.159 3.00 +SRM C1A CHA HHA 116.964 1.50 +SRM C4D CHA HHA 116.878 3.00 +SRM C4A CHB C1B 124.283 3.00 +SRM C4A CHB HHB 117.859 2.75 +SRM C1B CHB HHB 117.859 2.75 +SRM C4B CHC C1C 126.280 3.00 +SRM C4B CHC HHC 116.721 1.50 +SRM C1C CHC HHC 116.999 3.00 +SRM C4C CHD C1D 124.237 3.00 +SRM C4C CHD HHD 117.882 3.00 +SRM C1D CHD HHD 117.882 3.00 +SRM C1A NA C4A 108.742 1.50 +SRM CHA C1A NA 124.805 1.50 +SRM CHA C1A C2A 122.016 2.57 +SRM NA C1A C2A 113.179 1.50 +SRM C1A C2A CMA 110.864 1.70 +SRM C1A C2A CDA 111.549 3.00 +SRM C1A C2A C3A 103.889 3.00 +SRM CMA C2A CDA 110.533 1.50 +SRM CMA C2A C3A 111.605 1.50 +SRM CDA C2A C3A 107.876 3.00 +SRM C2A CMA HMA1 109.463 1.50 +SRM C2A CMA HMA2 109.463 1.50 +SRM C2A CMA HMA3 109.463 1.50 +SRM HMA1 CMA HMA2 109.332 1.58 +SRM HMA1 CMA HMA3 109.332 1.58 +SRM HMA2 CMA HMA3 109.332 1.58 +SRM C2A CDA CEA 112.827 3.00 +SRM C2A CDA HDA1 108.553 1.50 +SRM C2A CDA HDA2 108.553 1.50 +SRM CEA CDA HDA1 108.667 1.50 +SRM CEA CDA HDA2 108.667 1.50 +SRM HDA1 CDA HDA2 107.489 1.50 +SRM CDA CEA O3A 117.000 3.00 +SRM CDA CEA O4A 117.000 3.00 +SRM O3A CEA O4A 125.999 3.00 +SRM C2A C3A CAA 114.479 1.67 +SRM C2A C3A C4A 103.889 3.00 +SRM C2A C3A H1 110.439 1.50 +SRM CAA C3A C4A 111.549 3.00 +SRM CAA C3A H1 109.515 1.50 +SRM C4A C3A H1 111.033 3.00 +SRM C3A CAA CBA 112.683 3.00 +SRM C3A CAA HAA1 108.813 1.50 +SRM C3A CAA HAA2 108.813 1.50 +SRM CBA CAA HAA1 108.901 1.50 +SRM CBA CAA HAA2 108.901 1.50 +SRM HAA1 CAA HAA2 107.711 1.50 +SRM CAA CBA CCA 113.560 3.00 +SRM CAA CBA HBA1 108.907 1.50 +SRM CAA CBA HBA2 108.907 1.50 +SRM CCA CBA HBA1 108.600 1.50 +SRM CCA CBA HBA2 108.600 1.50 +SRM HBA1 CBA HBA2 107.539 1.50 +SRM CBA CCA O1A 118.035 1.95 +SRM CBA CCA O2A 118.035 1.95 +SRM O1A CCA O2A 123.930 1.82 +SRM CHB C4A NA 123.425 3.00 +SRM CHB C4A C3A 123.392 3.00 +SRM NA C4A C3A 113.183 1.78 +SRM C1B NB C4B 108.742 1.50 +SRM CHB C1B NB 123.534 3.00 +SRM CHB C1B C2B 122.652 2.57 +SRM NB C1B C2B 113.814 1.50 +SRM C1B C2B CMB 110.864 1.70 +SRM C1B C2B CDB 111.549 3.00 +SRM C1B C2B C3B 103.889 3.00 +SRM CMB C2B CDB 110.533 1.50 +SRM CMB C2B C3B 111.605 1.50 +SRM CDB C2B C3B 107.876 3.00 +SRM C2B CMB HMB1 109.463 1.50 +SRM C2B CMB HMB2 109.463 1.50 +SRM C2B CMB HMB3 109.463 1.50 +SRM HMB1 CMB HMB2 109.332 1.58 +SRM HMB1 CMB HMB3 109.332 1.58 +SRM HMB2 CMB HMB3 109.332 1.58 +SRM C2B CDB CEB 112.827 3.00 +SRM C2B CDB HDB1 108.553 1.50 +SRM C2B CDB HDB2 108.553 1.50 +SRM CEB CDB HDB1 108.667 1.50 +SRM CEB CDB HDB2 108.667 1.50 +SRM HDB1 CDB HDB2 107.489 1.50 +SRM CDB CEB O3B 117.000 3.00 +SRM CDB CEB O4B 117.000 3.00 +SRM O3B CEB O4B 125.999 3.00 +SRM C2B C3B CAB 114.479 1.67 +SRM C2B C3B C4B 103.889 3.00 +SRM C2B C3B H2 110.439 1.50 +SRM CAB C3B C4B 111.549 3.00 +SRM CAB C3B H2 109.515 1.50 +SRM C4B C3B H2 111.033 3.00 +SRM C3B CAB CBB 112.683 3.00 +SRM C3B CAB HAB1 108.813 1.50 +SRM C3B CAB HAB2 108.813 1.50 +SRM CBB CAB HAB1 108.901 1.50 +SRM CBB CAB HAB2 108.901 1.50 +SRM HAB1 CAB HAB2 107.711 1.50 +SRM CAB CBB CCB 113.560 3.00 +SRM CAB CBB HBB1 108.907 1.50 +SRM CAB CBB HBB2 108.907 1.50 +SRM CCB CBB HBB1 108.600 1.50 +SRM CCB CBB HBB2 108.600 1.50 +SRM HBB1 CBB HBB2 107.539 1.50 +SRM CBB CCB O1B 118.035 1.95 +SRM CBB CCB O2B 118.035 1.95 +SRM O1B CCB O2B 123.930 1.82 +SRM CHC C4B NB 125.472 3.00 +SRM CHC C4B C3B 121.986 2.63 +SRM NB C4B C3B 112.542 1.78 +SRM C1C NC C4C 105.249 3.00 +SRM CHC C1C NC 122.751 3.00 +SRM CHC C1C C2C 128.506 3.00 +SRM NC C1C C2C 108.743 1.50 +SRM C1C C2C CDC 127.313 3.00 +SRM C1C C2C C3C 108.632 3.00 +SRM CDC C2C C3C 124.054 3.00 +SRM C2C CDC CEC 115.773 1.50 +SRM C2C CDC HCD1 108.892 1.50 +SRM C2C CDC HCD2 108.892 1.50 +SRM CEC CDC HCD1 108.334 1.50 +SRM CEC CDC HCD2 108.334 1.50 +SRM HCD1 CDC HCD2 107.858 1.50 +SRM CDC CEC O3C 117.724 3.00 +SRM CDC CEC O4C 117.716 3.00 +SRM O3C CEC O4C 124.544 2.16 +SRM C2C C3C CAC 125.352 3.00 +SRM C2C C3C C4C 108.632 3.00 +SRM CAC C3C C4C 126.016 3.00 +SRM C3C CAC CBC 113.932 3.00 +SRM C3C CAC HAC1 109.001 1.50 +SRM C3C CAC HAC2 109.001 1.50 +SRM CBC CAC HAC1 108.631 1.50 +SRM CBC CAC HAC2 108.631 1.50 +SRM HAC1 CAC HAC2 107.419 2.31 +SRM CAC CBC CCC 114.716 3.00 +SRM CAC CBC HBC1 108.790 1.50 +SRM CAC CBC HBC2 108.790 1.50 +SRM CCC CBC HBC1 108.586 1.50 +SRM CCC CBC HBC2 108.586 1.50 +SRM HBC1 CBC HBC2 107.505 1.50 +SRM CBC CCC O1C 117.968 3.00 +SRM CBC CCC O2C 117.968 3.00 +SRM O1C CCC O2C 124.063 1.82 +SRM CHD C4C NC 122.751 3.00 +SRM CHD C4C C3C 128.506 3.00 +SRM NC C4C C3C 108.743 1.50 +SRM C1D ND C4D 105.249 3.00 +SRM CHD C1D ND 122.751 3.00 +SRM CHD C1D C2D 128.506 3.00 +SRM ND C1D C2D 108.743 1.50 +SRM C1D C2D CAD 126.016 3.00 +SRM C1D C2D C3D 108.632 3.00 +SRM CAD C2D C3D 125.352 3.00 +SRM C2D CAD CBD 113.932 3.00 +SRM C2D CAD HAD1 109.001 1.50 +SRM C2D CAD HAD2 109.001 1.50 +SRM CBD CAD HAD1 108.631 1.50 +SRM CBD CAD HAD2 108.631 1.50 +SRM HAD1 CAD HAD2 107.419 2.31 +SRM CAD CBD CCD 114.716 3.00 +SRM CAD CBD HBD1 108.790 1.50 +SRM CAD CBD HBD2 108.790 1.50 +SRM CCD CBD HBD1 108.586 1.50 +SRM CCD CBD HBD2 108.586 1.50 +SRM HBD1 CBD HBD2 107.505 1.50 +SRM CBD CCD O1D 117.968 3.00 +SRM CBD CCD O2D 117.968 3.00 +SRM O1D CCD O2D 124.063 1.82 +SRM C2D C3D CDD 124.054 3.00 +SRM C2D C3D C4D 108.632 3.00 +SRM CDD C3D C4D 127.313 3.00 +SRM C3D CDD CED 115.773 1.50 +SRM C3D CDD HDD1 108.892 1.50 +SRM C3D CDD HDD2 108.892 1.50 +SRM CED CDD HDD1 108.334 1.50 +SRM CED CDD HDD2 108.334 1.50 +SRM HDD1 CDD HDD2 107.858 1.50 +SRM CDD CED O3D 117.724 3.00 +SRM CDD CED O4D 117.716 3.00 +SRM O3D CED O4D 124.544 2.16 +SRM CHA C4D ND 122.751 3.00 +SRM CHA C4D C3D 128.506 3.00 +SRM ND C4D C3D 108.743 1.50 +SRM NB FE NC 89.849 5.663 +SRM NB FE ND 180.0 14.239 +SRM NB FE NA 89.849 5.663 +SRM NC FE ND 89.849 5.663 +SRM NC FE NA 180.0 14.239 +SRM ND FE NA 89.849 5.663 loop_ _chem_comp_tor.comp_id @@ -553,60 +661,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SRM var_1 O4D CED CDD C3D 158.942 20.000 3 -SRM var_2 CED CDD C3D C4D 100.258 20.000 2 -SRM CONST_1 CDD C3D C2D C1D 180.000 0.000 0 -SRM var_3 C3D C2D CAD CBD 95.043 20.000 2 -SRM var_4 C2D CAD CBD CCD -174.811 20.000 3 -SRM var_5 CAD CBD CCD O1D -142.076 20.000 3 -SRM CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -SRM var_6 C2D C1D CHD C4C 180.000 20.000 1 -SRM var_7 C1D CHD C4C NC 0.000 20.000 1 -SRM CONST_3 CDD C3D C4D ND 180.000 0.000 0 -SRM var_8 C3D C4D CHA C1A 150.000 20.000 1 -SRM var_9 C4D CHA C1A C2A 180.000 20.000 1 -SRM CONST_4 C3D C4D ND FE 180.000 0.000 0 -SRM CONST_5 C4D ND C1D C2D 0.000 0.000 0 -SRM var_10 C4D ND FE NA 0.000 20.000 1 -SRM var_11 C1A NA FE ND 0.000 20.000 1 -SRM CONST_6 FE NA C1A C2A 180.000 0.000 0 -SRM CONST_7 FE NA C4A C3A 180.000 0.000 0 -SRM CONST_8 NA C4A C3A C2A -30.000 0.000 0 -SRM var_12 C4A C3A CAA CBA -94.099 20.000 2 -SRM var_13 C3A CAA CBA CCA 175.744 20.000 3 -SRM var_14 CAA CBA CCA O1A 108.637 20.000 3 -SRM CONST_9 C4A C3A C2A C1A 30.000 0.000 0 -SRM var_15 C3A C2A CDA CEA 156.580 20.000 1 -SRM var_16 C2A CDA CEA O3A 57.865 20.000 3 -SRM var_17 C3A C2A CMA HMA1 -71.939 20.000 1 -SRM CONST_10 C3A C2A C1A CHA 150.000 0.000 0 -SRM var_18 C1B NB FE NA 0.000 20.000 1 -SRM CONST_11 FE NB C1B C2B 180.000 0.000 0 -SRM CONST_12 FE NB C4B C3B 150.000 0.000 0 -SRM CONST_13 NB C4B C3B C2B 30.000 0.000 0 -SRM var_19 C4B C3B CAB CBB -72.895 20.000 2 -SRM var_20 C3B CAB CBB CCB 179.179 20.000 3 -SRM var_21 CAB CBB CCB O1B 77.714 20.000 3 -SRM CONST_14 C4B C3B C2B C1B -30.000 0.000 0 -SRM var_22 C3B C2B CDB CEB 84.408 20.000 1 -SRM var_23 C2B CDB CEB O3B 132.237 20.000 3 -SRM var_24 C3B C2B CMB HMB1 -66.625 20.000 1 -SRM CONST_15 C3B C2B C1B CHB -150.000 0.000 0 -SRM var_25 C2B C1B CHB C4A 180.000 20.000 1 -SRM var_26 C1B CHB C4A NA 0.000 20.000 1 -SRM var_27 C4C NC FE ND 0.000 20.000 1 -SRM CONST_16 FE NC C1C C2C 180.000 0.000 0 -SRM CONST_17 FE NC C4C C3C 180.000 0.000 0 -SRM CONST_18 NC C4C C3C CAC 180.000 0.000 0 -SRM CONST_19 C4C C3C C2C C1C 0.000 0.000 0 -SRM var_28 C3C C2C CDC CEC 103.768 20.000 2 -SRM var_29 C2C CDC CEC O3C -7.223 20.000 3 -SRM CONST_20 C3C C2C C1C CHC 180.000 0.000 0 -SRM var_30 C2C C1C CHC C4B -150.000 20.000 1 -SRM var_31 C1C CHC C4B NB 0.000 20.000 1 -SRM var_32 C4C C3C CAC CBC 112.043 20.000 2 -SRM var_33 C3C CAC CBC CCC -85.158 20.000 3 -SRM var_34 CAC CBC CCC O2C -108.107 20.000 3 +SRM sp2_sp2_33 C2A C1A CHA C4D 180.000 5.0 2 +SRM sp2_sp2_36 NA C1A CHA HHA 180.000 5.0 2 +SRM sp2_sp2_37 C3D C4D CHA C1A 180.000 5.0 2 +SRM sp2_sp2_40 ND C4D CHA HHA 180.000 5.0 2 +SRM sp3_sp3_37 C2A C3A CAA CBA 180.000 10.0 3 +SRM sp2_sp3_11 CHB C4A C3A CAA -60.000 20.0 6 +SRM sp3_sp3_46 C3A CAA CBA CCA 180.000 10.0 3 +SRM sp2_sp3_32 O1A CCA CBA CAA 120.000 20.0 6 +SRM sp2_sp2_3 C2B C1B NB C4B 0.000 5.0 1 +SRM sp2_sp2_67 C3B C4B NB C1B 0.000 5.0 1 +SRM sp2_sp2_41 C3A C4A CHB C1B 180.000 5.0 2 +SRM sp2_sp2_44 NA C4A CHB HHB 180.000 5.0 2 +SRM sp2_sp2_45 C2B C1B CHB C4A 180.000 5.0 2 +SRM sp2_sp2_48 NB C1B CHB HHB 180.000 5.0 2 +SRM sp2_sp3_17 CHB C1B C2B CMB -60.000 20.0 6 +SRM sp3_sp3_58 CDB C2B CMB HMB1 60.000 10.0 3 +SRM sp3_sp3_67 CMB C2B CDB CEB 60.000 10.0 3 +SRM sp3_sp3_14 CMB C2B C3B CAB 60.000 10.0 3 +SRM sp2_sp3_38 O3B CEB CDB C2B 120.000 20.0 6 +SRM sp3_sp3_73 C2B C3B CAB CBB 180.000 10.0 3 +SRM sp2_sp3_23 CHC C4B C3B CAB -60.000 20.0 6 +SRM sp3_sp3_82 C3B CAB CBB CCB 180.000 10.0 3 +SRM sp2_sp3_44 O1B CCB CBB CAB 120.000 20.0 6 +SRM sp2_sp2_49 C3B C4B CHC C1C 180.000 5.0 2 +SRM sp2_sp2_52 NB C4B CHC HHC 180.000 5.0 2 +SRM sp2_sp2_53 C2C C1C CHC C4B 180.000 5.0 2 +SRM sp2_sp2_56 NC C1C CHC HHC 180.000 5.0 2 +SRM const_sp2_sp2_5 C2C C1C NC C4C 0.000 0.0 1 +SRM const_69 C3C C4C NC C1C 0.000 0.0 1 +SRM const_sp2_sp2_7 NC C1C C2C C3C 0.000 0.0 1 +SRM const_10 CHC C1C C2C CDC 0.000 0.0 1 +SRM sp2_sp3_50 C1C C2C CDC CEC -90.000 20.0 6 +SRM const_11 C1C C2C C3C C4C 0.000 0.0 1 +SRM const_14 CDC C2C C3C CAC 0.000 0.0 1 +SRM sp2_sp3_56 O3C CEC CDC C2C 120.000 20.0 6 +SRM sp2_sp2_57 C3C C4C CHD C1D 180.000 5.0 2 +SRM sp2_sp2_60 NC C4C CHD HHD 180.000 5.0 2 +SRM sp2_sp2_61 C2D C1D CHD C4C 180.000 5.0 2 +SRM sp2_sp2_64 ND C1D CHD HHD 180.000 5.0 2 +SRM sp2_sp3_62 C2C C3C CAC CBC -90.000 20.0 6 +SRM const_15 C2C C3C C4C NC 0.000 0.0 1 +SRM const_18 CAC C3C C4C CHD 0.000 0.0 1 +SRM sp3_sp3_91 C3C CAC CBC CCC 180.000 10.0 3 +SRM sp2_sp3_68 O1C CCC CBC CAC 120.000 20.0 6 +SRM const_19 C2D C1D ND C4D 0.000 0.0 1 +SRM const_71 C3D C4D ND C1D 0.000 0.0 1 +SRM const_21 ND C1D C2D C3D 0.000 0.0 1 +SRM const_24 CHD C1D C2D CAD 0.000 0.0 1 +SRM sp2_sp2_65 C3A C4A NA C1A 0.000 5.0 1 +SRM sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 +SRM sp2_sp3_74 C1D C2D CAD CBD -90.000 20.0 6 +SRM const_25 C1D C2D C3D C4D 0.000 0.0 1 +SRM const_28 CAD C2D C3D CDD 0.000 0.0 1 +SRM sp3_sp3_100 C2D CAD CBD CCD 180.000 10.0 3 +SRM sp2_sp3_80 O1D CCD CBD CAD 120.000 20.0 6 +SRM sp2_sp3_86 C2D C3D CDD CED -90.000 20.0 6 +SRM const_29 C2D C3D C4D ND 0.000 0.0 1 +SRM const_32 CDD C3D C4D CHA 0.000 0.0 1 +SRM sp2_sp3_92 O3D CED CDD C3D 120.000 20.0 6 +SRM sp2_sp3_5 CHA C1A C2A CMA -60.000 20.0 6 +SRM sp3_sp3_5 CMA C2A C3A CAA 60.000 10.0 3 +SRM sp3_sp3_22 CDA C2A CMA HMA1 60.000 10.0 3 +SRM sp3_sp3_31 CMA C2A CDA CEA 60.000 10.0 3 +SRM sp2_sp3_26 O3A CEA CDA C2A 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -616,106 +734,138 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SRM chir_01 C2A C1A CMA CDA negativ -SRM chir_02 C2B C1B CMB CDB negativ -SRM chir_03 FE ND NB NA cross2 +SRM chir_1 C2A C1A C3A CDA positive +SRM chir_2 C3A C4A C2A CAA positive +SRM chir_3 C2B C1B C3B CDB positive +SRM chir_4 C3B C4B C2B CAB positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SRM plan-1 CHA 0.020 -SRM plan-1 C1A 0.020 -SRM plan-1 C4D 0.020 -SRM plan-1 HHA 0.020 -SRM plan-2 CHB 0.020 -SRM plan-2 C4A 0.020 -SRM plan-2 C1B 0.020 -SRM plan-2 HHB 0.020 -SRM plan-3 CHC 0.020 -SRM plan-3 C4B 0.020 -SRM plan-3 C1C 0.020 -SRM plan-3 HHC 0.020 -SRM plan-4 CHD 0.020 -SRM plan-4 C4C 0.020 -SRM plan-4 C1D 0.020 -SRM plan-4 HHD 0.020 -SRM plan-5 NA 0.020 -SRM plan-5 FE 0.020 -SRM plan-5 C1A 0.020 -SRM plan-5 C4A 0.020 -SRM plan-5 C2A 0.020 -SRM plan-5 C3A 0.020 -SRM plan-5 CHA 0.020 -SRM plan-5 CAA 0.020 -SRM plan-5 CHB 0.020 -SRM plan-5 HHA 0.020 -SRM plan-5 HHB 0.020 -SRM plan-6 CEA 0.020 -SRM plan-6 CDA 0.020 -SRM plan-6 O3A 0.020 -SRM plan-6 O4A 0.020 -SRM plan-7 CCA 0.020 -SRM plan-7 CBA 0.020 -SRM plan-7 O1A 0.020 -SRM plan-7 O2A 0.020 -SRM plan-8 NB 0.020 -SRM plan-8 FE 0.020 -SRM plan-8 C1B 0.020 -SRM plan-8 C4B 0.020 -SRM plan-8 C2B 0.020 -SRM plan-8 C3B 0.020 -SRM plan-8 CHB 0.020 -SRM plan-8 CAB 0.020 -SRM plan-8 CHC 0.020 -SRM plan-8 HHB 0.020 -SRM plan-8 HHC 0.020 -SRM plan-9 CEB 0.020 -SRM plan-9 CDB 0.020 -SRM plan-9 O3B 0.020 -SRM plan-9 O4B 0.020 -SRM plan-10 CCB 0.020 -SRM plan-10 CBB 0.020 -SRM plan-10 O1B 0.020 -SRM plan-10 O2B 0.020 -SRM plan-11 NC 0.020 -SRM plan-11 FE 0.020 -SRM plan-11 C1C 0.020 -SRM plan-11 C4C 0.020 -SRM plan-11 C2C 0.020 -SRM plan-11 C3C 0.020 -SRM plan-11 CHC 0.020 -SRM plan-11 CDC 0.020 -SRM plan-11 CAC 0.020 -SRM plan-11 CHD 0.020 -SRM plan-11 HHC 0.020 -SRM plan-11 HHD 0.020 -SRM plan-12 CEC 0.020 -SRM plan-12 CDC 0.020 -SRM plan-12 O3C 0.020 -SRM plan-12 O4C 0.020 -SRM plan-13 CCC 0.020 -SRM plan-13 CBC 0.020 -SRM plan-13 O1C 0.020 -SRM plan-13 O2C 0.020 -SRM plan-14 ND 0.020 -SRM plan-14 FE 0.020 -SRM plan-14 C1D 0.020 -SRM plan-14 C4D 0.020 -SRM plan-14 C2D 0.020 -SRM plan-14 C3D 0.020 -SRM plan-14 CHD 0.020 -SRM plan-14 CAD 0.020 -SRM plan-14 CDD 0.020 -SRM plan-14 CHA 0.020 -SRM plan-14 HHD 0.020 -SRM plan-14 HHA 0.020 -SRM plan-15 CCD 0.020 -SRM plan-15 CBD 0.020 -SRM plan-15 O1D 0.020 -SRM plan-15 O2D 0.020 -SRM plan-16 CED 0.020 -SRM plan-16 CDD 0.020 -SRM plan-16 O3D 0.020 -SRM plan-16 O4D 0.020 +SRM plan-1 C1C 0.020 +SRM plan-1 C2C 0.020 +SRM plan-1 C3C 0.020 +SRM plan-1 C4C 0.020 +SRM plan-1 CAC 0.020 +SRM plan-1 CDC 0.020 +SRM plan-1 CHC 0.020 +SRM plan-1 CHD 0.020 +SRM plan-1 NC 0.020 +SRM plan-2 C1D 0.020 +SRM plan-2 C2D 0.020 +SRM plan-2 C3D 0.020 +SRM plan-2 C4D 0.020 +SRM plan-2 CAD 0.020 +SRM plan-2 CDD 0.020 +SRM plan-2 CHA 0.020 +SRM plan-2 CHD 0.020 +SRM plan-2 ND 0.020 +SRM plan-3 C1A 0.020 +SRM plan-3 C4D 0.020 +SRM plan-3 CHA 0.020 +SRM plan-3 HHA 0.020 +SRM plan-4 C1B 0.020 +SRM plan-4 C4A 0.020 +SRM plan-4 CHB 0.020 +SRM plan-4 HHB 0.020 +SRM plan-5 C1C 0.020 +SRM plan-5 C4B 0.020 +SRM plan-5 CHC 0.020 +SRM plan-5 HHC 0.020 +SRM plan-6 C1D 0.020 +SRM plan-6 C4C 0.020 +SRM plan-6 CHD 0.020 +SRM plan-6 HHD 0.020 +SRM plan-7 C1A 0.020 +SRM plan-7 C2A 0.020 +SRM plan-7 CHA 0.020 +SRM plan-7 NA 0.020 +SRM plan-8 CDA 0.020 +SRM plan-8 CEA 0.020 +SRM plan-8 O3A 0.020 +SRM plan-8 O4A 0.020 +SRM plan-9 CBA 0.020 +SRM plan-9 CCA 0.020 +SRM plan-9 O1A 0.020 +SRM plan-9 O2A 0.020 +SRM plan-10 C3A 0.020 +SRM plan-10 C4A 0.020 +SRM plan-10 CHB 0.020 +SRM plan-10 NA 0.020 +SRM plan-11 C1B 0.020 +SRM plan-11 C2B 0.020 +SRM plan-11 CHB 0.020 +SRM plan-11 NB 0.020 +SRM plan-12 CDB 0.020 +SRM plan-12 CEB 0.020 +SRM plan-12 O3B 0.020 +SRM plan-12 O4B 0.020 +SRM plan-13 CBB 0.020 +SRM plan-13 CCB 0.020 +SRM plan-13 O1B 0.020 +SRM plan-13 O2B 0.020 +SRM plan-14 C3B 0.020 +SRM plan-14 C4B 0.020 +SRM plan-14 CHC 0.020 +SRM plan-14 NB 0.020 +SRM plan-15 CDC 0.020 +SRM plan-15 CEC 0.020 +SRM plan-15 O3C 0.020 +SRM plan-15 O4C 0.020 +SRM plan-16 CBC 0.020 +SRM plan-16 CCC 0.020 +SRM plan-16 O1C 0.020 +SRM plan-16 O2C 0.020 +SRM plan-17 CBD 0.020 +SRM plan-17 CCD 0.020 +SRM plan-17 O1D 0.020 +SRM plan-17 O2D 0.020 +SRM plan-18 CDD 0.020 +SRM plan-18 CED 0.020 +SRM plan-18 O3D 0.020 +SRM plan-18 O4D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SRM ring-1 NA NO +SRM ring-1 C1A NO +SRM ring-1 C2A NO +SRM ring-1 C3A NO +SRM ring-1 C4A NO +SRM ring-2 NB NO +SRM ring-2 C1B NO +SRM ring-2 C2B NO +SRM ring-2 C3B NO +SRM ring-2 C4B NO +SRM ring-3 NC YES +SRM ring-3 C1C YES +SRM ring-3 C2C YES +SRM ring-3 C3C YES +SRM ring-3 C4C YES +SRM ring-4 ND YES +SRM ring-4 C1D YES +SRM ring-4 C2D YES +SRM ring-4 C3D YES +SRM ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SRM acedrg 287 "dictionary generator" +SRM acedrg_database 12 "data source" +SRM rdkit 2019.09.1 "Chemoinformatics tool" +SRM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SRM servalcat 0.4.62 'optimization tool' diff --git a/s/SRX.cif b/s/SRX.cif new file mode 100644 index 0000000000..9f9171bea2 --- /dev/null +++ b/s/SRX.cif @@ -0,0 +1,626 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SRX SRX . NON-POLYMER 73 39 . + +data_comp_SRX + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SRX RU RU RU RU 1.00 19.589 10.848 12.023 +SRX S S S S3 0 14.822 1.393 16.267 +SRX CL CL CL CL -1 19.951 11.023 9.648 +SRX C1 C1 C CR6 0 15.548 2.949 15.842 +SRX N1 N1 N N32 0 15.787 0.219 15.760 +SRX O1 O1 O O 0 14.786 1.320 17.690 +SRX C2 C2 C CR16 0 16.928 3.096 15.872 +SRX N2 N2 N NH1 0 17.782 6.792 13.546 +SRX O2 O2 O O 0 13.602 1.265 15.538 +SRX C3 C3 C CR16 0 17.491 4.312 15.541 +SRX N3 N3 N NRD6 0 20.340 8.842 11.780 +SRX O3 O3 O O 0 17.395 7.620 15.643 +SRX C4 C4 C CR6 0 16.693 5.393 15.193 +SRX N4 N4 N NRD6 0 17.779 9.831 11.451 +SRX C5 C5 C CR16 0 15.314 5.232 15.162 +SRX C6 C6 C CR16 0 14.737 4.021 15.491 +SRX C7 C7 C C 0 17.324 6.704 14.821 +SRX C8 C8 C CH1 0 18.372 7.949 12.853 +SRX C9 C9 C CR6 0 19.732 7.723 12.183 +SRX C10 C10 C CR16 0 20.295 6.463 12.017 +SRX C11 C11 C CR16 0 21.530 8.700 11.170 +SRX C12 C12 C CR16 0 22.154 7.496 10.974 +SRX C13 C13 C CR16 0 21.524 6.358 11.401 +SRX C14 C14 C CR6 0 17.437 8.594 11.824 +SRX C15 C15 C CR16 0 16.993 10.428 10.538 +SRX C16 C16 C CR16 0 15.874 9.856 9.995 +SRX C17 C17 C CR16 0 15.534 8.589 10.386 +SRX C18 C18 C CR16 0 16.323 7.939 11.312 +SRX C19 C19 C CR6 0 20.990 12.554 12.230 +SRX C20 C20 C CR6 0 21.245 11.621 13.258 +SRX C21 C21 C CR6 0 20.197 11.194 14.107 +SRX C22 C22 C CR6 0 18.887 11.696 13.921 +SRX C23 C23 C CR6 0 18.632 12.631 12.889 +SRX C24 C24 C CR6 0 19.681 13.056 12.039 +SRX C25 C25 C CH3 0 17.219 13.195 12.727 +SRX C26 C26 C CH3 0 17.762 11.248 14.855 +SRX C27 C27 C CH3 0 20.496 10.203 15.232 +SRX C28 C28 C CH3 0 22.665 11.091 13.455 +SRX C29 C29 C CH3 0 22.135 13.022 11.332 +SRX C30 C30 C CH3 0 19.411 14.060 10.919 +SRX H1N1 H1N1 H H 0 15.474 -0.568 15.913 +SRX H2N1 H2N1 H H 0 16.103 0.352 14.972 +SRX H2 H2 H H 0 17.474 2.373 16.111 +SRX HN2 HN2 H H 0 17.686 6.065 13.062 +SRX H3 H3 H H 0 18.428 4.408 15.559 +SRX H5 H5 H H 0 14.762 5.956 14.922 +SRX H6 H6 H H 0 13.806 3.922 15.474 +SRX H8 H8 H H 0 18.524 8.623 13.554 +SRX H10 H10 H H 0 19.854 5.701 12.311 +SRX H11 H11 H H 0 21.973 9.480 10.883 +SRX H12 H12 H H 0 22.995 7.453 10.550 +SRX H13 H13 H H 0 21.926 5.513 11.275 +SRX H15 H15 H H 0 17.215 11.304 10.272 +SRX H16 H16 H H 0 15.353 10.323 9.363 +SRX H17 H17 H H 0 14.771 8.165 10.026 +SRX H18 H18 H H 0 16.107 7.079 11.587 +SRX H125 H125 H H 0 16.593 12.483 12.516 +SRX H225 H225 H H 0 17.171 13.848 12.020 +SRX H325 H325 H H 0 16.944 13.640 13.547 +SRX H126 H126 H H 0 17.707 10.280 14.881 +SRX H226 H226 H H 0 16.903 11.575 14.563 +SRX H326 H326 H H 0 17.925 11.587 15.752 +SRX H127 H127 H H 0 19.737 10.091 15.819 +SRX H227 H227 H H 0 21.232 10.528 15.778 +SRX H327 H327 H H 0 20.724 9.335 14.858 +SRX H128 H128 H H 0 22.679 10.320 14.037 +SRX H228 H228 H H 0 23.225 11.784 13.846 +SRX H328 H328 H H 0 23.043 10.810 12.606 +SRX H129 H129 H H 0 22.984 12.957 11.793 +SRX H229 H229 H H 0 22.028 13.955 11.093 +SRX H329 H329 H H 0 22.170 12.482 10.527 +SRX H130 H130 H H 0 18.543 13.906 10.518 +SRX H230 H230 H H 0 20.055 13.965 10.203 +SRX H330 H330 H H 0 19.452 14.965 11.271 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SRX S S(C[6a]C[6a]2)(NHH)(O)2 +SRX CL Cl +SRX C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +SRX N1 N(SC[6a]OO)(H)2 +SRX O1 O(SC[6a]NO) +SRX C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +SRX N2 N(CC[6a]2H)(CC[6a]O)(H) +SRX O2 O(SC[6a]NO) +SRX C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +SRX N3 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SRX O3 O(CC[6a]N) +SRX C4 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +SRX N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SRX C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +SRX C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +SRX C7 C(C[6a]C[6a]2)(NCH)(O) +SRX C8 C(C[6a]C[6a]N[6a])2(NCH)(H) +SRX C9 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]HN){1|C<3>,2|H<1>} +SRX C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SRX C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SRX C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SRX C13 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SRX C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]HN){1|C<3>,2|H<1>} +SRX C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SRX C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SRX C17 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SRX C18 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SRX C19 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C20 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C21 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C22 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C23 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C24 C[6a](C[6a]C[6a]C)2(CH3){1|C<3>,2|C<4>} +SRX C25 C(C[6a]C[6a]2)(H)3 +SRX C26 C(C[6a]C[6a]2)(H)3 +SRX C27 C(C[6a]C[6a]2)(H)3 +SRX C28 C(C[6a]C[6a]2)(H)3 +SRX C29 C(C[6a]C[6a]2)(H)3 +SRX C30 C(C[6a]C[6a]2)(H)3 +SRX H1N1 H(NHS) +SRX H2N1 H(NHS) +SRX H2 H(C[6a]C[6a]2) +SRX HN2 H(NCC) +SRX H3 H(C[6a]C[6a]2) +SRX H5 H(C[6a]C[6a]2) +SRX H6 H(C[6a]C[6a]2) +SRX H8 H(CC[6a]2N) +SRX H10 H(C[6a]C[6a]2) +SRX H11 H(C[6a]C[6a]N[6a]) +SRX H12 H(C[6a]C[6a]2) +SRX H13 H(C[6a]C[6a]2) +SRX H15 H(C[6a]C[6a]N[6a]) +SRX H16 H(C[6a]C[6a]2) +SRX H17 H(C[6a]C[6a]2) +SRX H18 H(C[6a]C[6a]2) +SRX H125 H(CC[6a]HH) +SRX H225 H(CC[6a]HH) +SRX H325 H(CC[6a]HH) +SRX H126 H(CC[6a]HH) +SRX H226 H(CC[6a]HH) +SRX H326 H(CC[6a]HH) +SRX H127 H(CC[6a]HH) +SRX H227 H(CC[6a]HH) +SRX H327 H(CC[6a]HH) +SRX H128 H(CC[6a]HH) +SRX H228 H(CC[6a]HH) +SRX H328 H(CC[6a]HH) +SRX H129 H(CC[6a]HH) +SRX H229 H(CC[6a]HH) +SRX H329 H(CC[6a]HH) +SRX H130 H(CC[6a]HH) +SRX H230 H(CC[6a]HH) +SRX H330 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SRX CL RU SING n 2.4 0.02 2.4 0.02 +SRX N4 RU SING n 2.1 0.03 2.1 0.03 +SRX RU N3 SING n 2.1 0.03 2.1 0.03 +SRX RU C24 SING n 2.21 0.02 2.21 0.02 +SRX RU C19 SING n 2.21 0.03 2.21 0.03 +SRX RU C23 SING n 2.19 0.02 2.19 0.02 +SRX RU C20 SING n 2.2 0.02 2.2 0.02 +SRX RU C22 SING n 2.19 0.02 2.19 0.02 +SRX RU C21 SING n 2.19 0.02 2.19 0.02 +SRX C16 C17 DOUBLE y 1.373 0.0137 1.373 0.0137 +SRX C15 C16 SINGLE y 1.373 0.0197 1.373 0.0197 +SRX C17 C18 SINGLE y 1.381 0.0133 1.381 0.0133 +SRX N4 C15 DOUBLE y 1.342 0.0111 1.342 0.0111 +SRX C24 C30 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX N4 C14 SINGLE y 1.333 0.0100 1.333 0.0100 +SRX C14 C18 DOUBLE y 1.385 0.0100 1.385 0.0100 +SRX C19 C29 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C11 C12 SINGLE y 1.373 0.0197 1.373 0.0197 +SRX N3 C11 DOUBLE y 1.342 0.0111 1.342 0.0111 +SRX C12 C13 DOUBLE y 1.373 0.0137 1.373 0.0137 +SRX C8 C14 SINGLE n 1.527 0.0100 1.527 0.0100 +SRX N3 C9 SINGLE y 1.333 0.0100 1.333 0.0100 +SRX C10 C13 SINGLE y 1.381 0.0133 1.381 0.0133 +SRX C19 C24 DOUBLE y 1.401 0.0100 1.401 0.0100 +SRX C23 C24 SINGLE y 1.401 0.0100 1.401 0.0100 +SRX C19 C20 SINGLE y 1.401 0.0100 1.401 0.0100 +SRX C9 C10 DOUBLE y 1.385 0.0100 1.385 0.0100 +SRX C8 C9 SINGLE n 1.527 0.0100 1.527 0.0100 +SRX C23 C25 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C22 C23 DOUBLE y 1.401 0.0100 1.401 0.0100 +SRX N2 C8 SINGLE n 1.465 0.0100 1.465 0.0100 +SRX C20 C28 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C20 C21 DOUBLE y 1.401 0.0100 1.401 0.0100 +SRX N2 C7 SINGLE n 1.344 0.0161 1.344 0.0161 +SRX C21 C22 SINGLE y 1.401 0.0100 1.401 0.0100 +SRX C22 C26 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C21 C27 SINGLE n 1.513 0.0108 1.513 0.0108 +SRX C4 C7 SINGLE n 1.501 0.0108 1.501 0.0108 +SRX O3 C7 DOUBLE n 1.230 0.0143 1.230 0.0143 +SRX C3 C4 DOUBLE y 1.389 0.0100 1.389 0.0100 +SRX C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +SRX C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +SRX C1 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +SRX C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +SRX C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +SRX S C1 SINGLE n 1.767 0.0100 1.767 0.0100 +SRX S N1 SINGLE n 1.602 0.0108 1.602 0.0108 +SRX S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +SRX S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +SRX N1 H1N1 SINGLE n 1.018 0.0520 0.860 0.0200 +SRX N1 H2N1 SINGLE n 1.018 0.0520 0.860 0.0200 +SRX C2 H2 SINGLE n 1.085 0.0150 0.937 0.0168 +SRX N2 HN2 SINGLE n 1.013 0.0120 0.877 0.0200 +SRX C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +SRX C5 H5 SINGLE n 1.085 0.0150 0.942 0.0169 +SRX C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 +SRX C8 H8 SINGLE n 1.092 0.0100 0.988 0.0111 +SRX C10 H10 SINGLE n 1.085 0.0150 0.931 0.0200 +SRX C11 H11 SINGLE n 1.085 0.0150 0.943 0.0157 +SRX C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +SRX C13 H13 SINGLE n 1.085 0.0150 0.944 0.0160 +SRX C15 H15 SINGLE n 1.085 0.0150 0.943 0.0157 +SRX C16 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +SRX C17 H17 SINGLE n 1.085 0.0150 0.944 0.0160 +SRX C18 H18 SINGLE n 1.085 0.0150 0.931 0.0200 +SRX C25 H125 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C25 H225 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C25 H325 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C26 H126 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C26 H226 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C26 H326 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C27 H127 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C27 H227 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C27 H327 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C28 H128 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C28 H228 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C28 H328 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C29 H129 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C29 H229 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C29 H329 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C30 H130 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C30 H230 SINGLE n 1.092 0.0100 0.972 0.0144 +SRX C30 H330 SINGLE n 1.092 0.0100 0.972 0.0144 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SRX C1 S N1 108.409 1.50 +SRX C1 S O2 107.403 1.50 +SRX C1 S O1 107.403 1.50 +SRX N1 S O2 107.150 1.50 +SRX N1 S O1 107.150 1.50 +SRX O2 S O1 119.006 1.50 +SRX C2 C1 C6 120.535 1.50 +SRX C2 C1 S 119.732 1.50 +SRX C6 C1 S 119.732 1.50 +SRX S N1 H1N1 113.417 3.00 +SRX S N1 H2N1 113.417 3.00 +SRX H1N1 N1 H2N1 116.246 3.00 +SRX C3 C2 C1 119.458 1.50 +SRX C3 C2 H2 120.330 1.50 +SRX C1 C2 H2 120.213 1.50 +SRX C8 N2 C7 122.289 3.00 +SRX C8 N2 HN2 118.685 3.00 +SRX C7 N2 HN2 119.026 3.00 +SRX C4 C3 C2 120.731 1.50 +SRX C4 C3 H3 119.876 1.50 +SRX C2 C3 H3 119.392 1.50 +SRX C11 N3 C9 117.202 1.50 +SRX C7 C4 C3 120.457 3.00 +SRX C7 C4 C5 120.457 3.00 +SRX C3 C4 C5 119.086 1.50 +SRX C15 N4 C14 117.202 1.50 +SRX C4 C5 C6 120.731 1.50 +SRX C4 C5 H5 119.876 1.50 +SRX C6 C5 H5 119.392 1.50 +SRX C5 C6 C1 119.458 1.50 +SRX C5 C6 H6 120.330 1.50 +SRX C1 C6 H6 120.213 1.50 +SRX N2 C7 C4 116.563 1.82 +SRX N2 C7 O3 122.571 1.50 +SRX C4 C7 O3 120.866 1.50 +SRX C14 C8 C9 112.361 3.00 +SRX C14 C8 N2 112.368 3.00 +SRX C14 C8 H8 108.068 1.50 +SRX C9 C8 N2 112.368 3.00 +SRX C9 C8 H8 108.068 1.50 +SRX N2 C8 H8 106.735 1.50 +SRX N3 C9 C10 123.081 1.50 +SRX N3 C9 C8 115.832 1.79 +SRX C10 C9 C8 121.086 1.84 +SRX C13 C10 C9 118.551 1.50 +SRX C13 C10 H10 120.698 1.50 +SRX C9 C10 H10 120.751 1.50 +SRX C12 C11 N3 123.648 1.50 +SRX C12 C11 H11 118.445 1.50 +SRX N3 C11 H11 117.907 1.50 +SRX C11 C12 C13 118.450 1.50 +SRX C11 C12 H12 120.708 1.50 +SRX C13 C12 H12 120.843 1.50 +SRX C12 C13 C10 119.068 1.50 +SRX C12 C13 H13 120.482 1.50 +SRX C10 C13 H13 120.451 1.50 +SRX N4 C14 C18 123.081 1.50 +SRX N4 C14 C8 115.832 1.79 +SRX C18 C14 C8 121.086 1.84 +SRX C16 C15 N4 123.648 1.50 +SRX C16 C15 H15 118.445 1.50 +SRX N4 C15 H15 117.907 1.50 +SRX C17 C16 C15 118.450 1.50 +SRX C17 C16 H16 120.843 1.50 +SRX C15 C16 H16 120.708 1.50 +SRX C16 C17 C18 119.068 1.50 +SRX C16 C17 H17 120.482 1.50 +SRX C18 C17 H17 120.451 1.50 +SRX C17 C18 C14 118.551 1.50 +SRX C17 C18 H18 120.698 1.50 +SRX C14 C18 H18 120.751 1.50 +SRX C29 C19 C24 120.000 1.50 +SRX C29 C19 C20 120.000 1.50 +SRX C24 C19 C20 120.000 1.50 +SRX C19 C20 C28 120.000 1.50 +SRX C19 C20 C21 120.000 1.50 +SRX C28 C20 C21 120.000 1.50 +SRX C20 C21 C22 120.000 1.50 +SRX C20 C21 C27 120.000 1.50 +SRX C22 C21 C27 120.000 1.50 +SRX C23 C22 C21 120.000 1.50 +SRX C23 C22 C26 120.000 1.50 +SRX C21 C22 C26 120.000 1.50 +SRX C24 C23 C25 120.000 1.50 +SRX C24 C23 C22 120.000 1.50 +SRX C25 C23 C22 120.000 1.50 +SRX C30 C24 C19 120.000 1.50 +SRX C30 C24 C23 120.000 1.50 +SRX C19 C24 C23 120.000 1.50 +SRX C23 C25 H125 109.690 1.50 +SRX C23 C25 H225 109.690 1.50 +SRX C23 C25 H325 109.690 1.50 +SRX H125 C25 H225 109.334 1.91 +SRX H125 C25 H325 109.334 1.91 +SRX H225 C25 H325 109.334 1.91 +SRX C22 C26 H126 109.690 1.50 +SRX C22 C26 H226 109.690 1.50 +SRX C22 C26 H326 109.690 1.50 +SRX H126 C26 H226 109.334 1.91 +SRX H126 C26 H326 109.334 1.91 +SRX H226 C26 H326 109.334 1.91 +SRX C21 C27 H127 109.690 1.50 +SRX C21 C27 H227 109.690 1.50 +SRX C21 C27 H327 109.690 1.50 +SRX H127 C27 H227 109.334 1.91 +SRX H127 C27 H327 109.334 1.91 +SRX H227 C27 H327 109.334 1.91 +SRX C20 C28 H128 109.690 1.50 +SRX C20 C28 H228 109.690 1.50 +SRX C20 C28 H328 109.690 1.50 +SRX H128 C28 H228 109.334 1.91 +SRX H128 C28 H328 109.334 1.91 +SRX H228 C28 H328 109.334 1.91 +SRX C19 C29 H129 109.690 1.50 +SRX C19 C29 H229 109.690 1.50 +SRX C19 C29 H329 109.690 1.50 +SRX H129 C29 H229 109.334 1.91 +SRX H129 C29 H329 109.334 1.91 +SRX H229 C29 H329 109.334 1.91 +SRX C24 C30 H130 109.690 1.50 +SRX C24 C30 H230 109.690 1.50 +SRX C24 C30 H330 109.690 1.50 +SRX H130 C30 H230 109.334 1.91 +SRX H130 C30 H330 109.334 1.91 +SRX H230 C30 H330 109.334 1.91 +SRX CL RU N4 85.586 1.986 +SRX CL RU N3 85.602 1.895 +SRX CL RU C19 91.991 4.638 +SRX CL RU C20 111.53 13.894 +SRX CL RU C21 145.667 16.203 +SRX CL RU C22 156.503 9.752 +SRX CL RU C23 127.043 16.251 +SRX CL RU C24 98.404 9.644 +SRX N4 RU N3 78.698 3.864 +SRX N4 RU C19 149.24 16.011 +SRX N4 RU C20 158.113 11.046 +SRX N4 RU C21 127.515 16.017 +SRX N4 RU C22 100.227 8.945 +SRX N4 RU C23 95.609 5.35 +SRX N4 RU C24 115.571 13.8 +SRX N3 RU C19 130.899 16.184 +SRX N3 RU C20 102.401 9.862 +SRX N3 RU C21 94.699 4.163 +SRX N3 RU C22 112.493 13.256 +SRX N3 RU C23 146.205 16.519 +SRX N3 RU C24 159.207 9.341 +SRX C19 RU C20 37.265 0.55 +SRX C19 RU C21 67.626 0.686 +SRX C19 RU C22 80.136 0.797 +SRX C19 RU C23 67.379 0.717 +SRX C19 RU C24 37.347 0.577 +SRX C20 RU C21 37.583 0.552 +SRX C20 RU C22 67.782 0.69 +SRX C20 RU C23 79.694 0.869 +SRX C20 RU C24 67.287 0.745 +SRX C21 RU C22 37.607 0.492 +SRX C21 RU C23 67.68 0.7 +SRX C21 RU C24 79.919 0.867 +SRX C22 RU C23 37.681 0.495 +SRX C22 RU C24 67.769 0.692 +SRX C23 RU C24 37.308 0.58 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SRX sp2_sp3_57 C2 C1 S N1 30.000 20.0 6 +SRX sp3_sp3_2 H1N1 N1 S O2 -60.000 10.0 3 +SRX const_69 C3 C4 C5 C6 0.000 0.0 1 +SRX const_72 C7 C4 C5 H5 0.000 0.0 1 +SRX sp2_sp2_89 C3 C4 C7 N2 180.000 5.0 2 +SRX sp2_sp2_92 C5 C4 C7 O3 180.000 5.0 2 +SRX const_77 C18 C14 N4 C15 0.000 0.0 1 +SRX const_19 C16 C15 N4 C14 0.000 0.0 1 +SRX const_73 C4 C5 C6 C1 0.000 0.0 1 +SRX const_76 H5 C5 C6 H6 0.000 0.0 1 +SRX sp2_sp3_20 N3 C9 C8 N2 -90.000 20.0 6 +SRX sp2_sp3_13 N4 C14 C8 N2 150.000 20.0 6 +SRX const_15 C13 C10 C9 N3 0.000 0.0 1 +SRX const_18 H10 C10 C9 C8 0.000 0.0 1 +SRX const_11 C9 C10 C13 C12 0.000 0.0 1 +SRX const_14 H10 C10 C13 H13 0.000 0.0 1 +SRX const_sp2_sp2_3 N3 C11 C12 C13 0.000 0.0 1 +SRX const_sp2_sp2_6 H11 C11 C12 H12 0.000 0.0 1 +SRX const_sp2_sp2_7 C11 C12 C13 C10 0.000 0.0 1 +SRX const_10 H12 C12 C13 H13 0.000 0.0 1 +SRX const_33 N4 C14 C18 C17 0.000 0.0 1 +SRX const_36 C8 C14 C18 H18 0.000 0.0 1 +SRX const_21 N4 C15 C16 C17 0.000 0.0 1 +SRX const_24 H15 C15 C16 H16 0.000 0.0 1 +SRX const_25 C15 C16 C17 C18 0.000 0.0 1 +SRX const_28 H16 C16 C17 H17 0.000 0.0 1 +SRX const_29 C16 C17 C18 C14 0.000 0.0 1 +SRX const_32 H17 C17 C18 H18 0.000 0.0 1 +SRX const_81 C24 C19 C20 C21 0.000 0.0 1 +SRX const_84 C29 C19 C20 C28 0.000 0.0 1 +SRX const_37 C20 C19 C24 C23 0.000 0.0 1 +SRX const_40 C29 C19 C24 C30 0.000 0.0 1 +SRX sp2_sp3_7 C24 C19 C29 H129 150.000 20.0 6 +SRX const_53 C19 C20 C21 C22 0.000 0.0 1 +SRX const_56 C28 C20 C21 C27 0.000 0.0 1 +SRX sp2_sp3_37 C19 C20 C28 H128 150.000 20.0 6 +SRX const_49 C20 C21 C22 C23 0.000 0.0 1 +SRX const_52 C27 C21 C22 C26 0.000 0.0 1 +SRX sp2_sp3_49 C20 C21 C27 H127 150.000 20.0 6 +SRX const_93 C2 C1 C6 C5 0.000 0.0 1 +SRX const_96 S C1 C6 H6 0.000 0.0 1 +SRX const_57 C6 C1 C2 C3 0.000 0.0 1 +SRX const_60 S C1 C2 H2 0.000 0.0 1 +SRX const_45 C21 C22 C23 C24 0.000 0.0 1 +SRX const_48 C26 C22 C23 C25 0.000 0.0 1 +SRX sp2_sp3_43 C23 C22 C26 H126 150.000 20.0 6 +SRX const_41 C22 C23 C24 C19 0.000 0.0 1 +SRX const_44 C25 C23 C24 C30 0.000 0.0 1 +SRX sp2_sp3_25 C24 C23 C25 H125 150.000 20.0 6 +SRX sp2_sp3_1 C19 C24 C30 H130 150.000 20.0 6 +SRX const_61 C1 C2 C3 C4 0.000 0.0 1 +SRX const_64 H2 C2 C3 H3 0.000 0.0 1 +SRX sp2_sp2_85 C4 C7 N2 C8 180.000 5.0 2 +SRX sp2_sp2_88 O3 C7 N2 HN2 180.000 5.0 2 +SRX sp2_sp3_32 C7 N2 C8 C14 120.000 20.0 6 +SRX const_65 C2 C3 C4 C5 0.000 0.0 1 +SRX const_68 H3 C3 C4 C7 0.000 0.0 1 +SRX const_79 C10 C9 N3 C11 0.000 0.0 1 +SRX const_sp2_sp2_1 C12 C11 N3 C9 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SRX chir_1 S O2 O1 N1 both +SRX chir_2 C8 N2 C14 C9 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SRX plan-1 C1 0.020 +SRX plan-1 C2 0.020 +SRX plan-1 C3 0.020 +SRX plan-1 C4 0.020 +SRX plan-1 C5 0.020 +SRX plan-1 C6 0.020 +SRX plan-1 C7 0.020 +SRX plan-1 H2 0.020 +SRX plan-1 H3 0.020 +SRX plan-1 H5 0.020 +SRX plan-1 H6 0.020 +SRX plan-1 S 0.020 +SRX plan-2 C14 0.020 +SRX plan-2 C15 0.020 +SRX plan-2 C16 0.020 +SRX plan-2 C17 0.020 +SRX plan-2 C18 0.020 +SRX plan-2 C8 0.020 +SRX plan-2 H15 0.020 +SRX plan-2 H16 0.020 +SRX plan-2 H17 0.020 +SRX plan-2 H18 0.020 +SRX plan-2 N4 0.020 +SRX plan-3 C10 0.020 +SRX plan-3 C11 0.020 +SRX plan-3 C12 0.020 +SRX plan-3 C13 0.020 +SRX plan-3 C8 0.020 +SRX plan-3 C9 0.020 +SRX plan-3 H10 0.020 +SRX plan-3 H11 0.020 +SRX plan-3 H12 0.020 +SRX plan-3 H13 0.020 +SRX plan-3 N3 0.020 +SRX plan-4 C19 0.020 +SRX plan-4 C20 0.020 +SRX plan-4 C21 0.020 +SRX plan-4 C22 0.020 +SRX plan-4 C23 0.020 +SRX plan-4 C24 0.020 +SRX plan-4 C25 0.020 +SRX plan-4 C26 0.020 +SRX plan-4 C27 0.020 +SRX plan-4 C28 0.020 +SRX plan-4 C29 0.020 +SRX plan-4 C30 0.020 +SRX plan-5 C7 0.020 +SRX plan-5 C8 0.020 +SRX plan-5 HN2 0.020 +SRX plan-5 N2 0.020 +SRX plan-6 C4 0.020 +SRX plan-6 C7 0.020 +SRX plan-6 N2 0.020 +SRX plan-6 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SRX ring-1 C1 YES +SRX ring-1 C2 YES +SRX ring-1 C3 YES +SRX ring-1 C4 YES +SRX ring-1 C5 YES +SRX ring-1 C6 YES +SRX ring-2 N4 YES +SRX ring-2 C14 YES +SRX ring-2 C15 YES +SRX ring-2 C16 YES +SRX ring-2 C17 YES +SRX ring-2 C18 YES +SRX ring-3 N3 YES +SRX ring-3 C9 YES +SRX ring-3 C10 YES +SRX ring-3 C11 YES +SRX ring-3 C12 YES +SRX ring-3 C13 YES +SRX ring-4 C19 YES +SRX ring-4 C20 YES +SRX ring-4 C21 YES +SRX ring-4 C22 YES +SRX ring-4 C23 YES +SRX ring-4 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SRX acedrg 290 "dictionary generator" +SRX acedrg_database 12 "data source" +SRX rdkit 2019.09.1 "Chemoinformatics tool" +SRX servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SRX servalcat 0.4.62 'optimization tool' diff --git a/s/SVA.cif b/s/SVA.cif index a949dea520..4ac0db3daa 100644 --- a/s/SVA.cif +++ b/s/SVA.cif @@ -7,37 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SVA SVA 'SERINE VANADATE ' peptide 18 12 . +SVA SVA "SERINE VANADATE" peptide 18 11 . data_comp_SVA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SVA N N NT3 1.000 0.031 0.213 0.071 -SVA H H H 0.000 0.671 0.077 -0.568 -SVA H2 H H 0.000 -0.523 0.888 -0.199 -SVA H3 H H 0.000 0.438 0.457 0.853 -SVA CA C CH1 0.000 -0.735 -1.030 0.294 -SVA HA H H 0.000 -0.794 -1.199 1.267 -SVA CB C CH2 0.000 -2.156 -0.912 -0.273 -SVA HB2 H H 0.000 -2.619 -1.781 -0.175 -SVA HB3 H H 0.000 -2.100 -0.673 -1.231 -SVA OG O O2 0.000 -2.861 0.109 0.449 -SVA V V V 0.000 -4.612 0.279 -0.120 -SVA O1 O O -1.000 -6.361 0.486 -0.650 -SVA O2 O O -1.000 -4.829 1.679 1.055 -SVA O3 O O -1.000 -4.088 0.624 -1.851 -SVA O4 O OH1 0.000 -5.021 -1.431 0.425 -SVA HO4 H H 0.000 -5.822 -1.658 0.529 -SVA C C C 0.000 -0.038 -2.200 -0.362 -SVA O O O 0.000 0.480 -2.074 -1.494 -SVA OXT O OC -1.000 0.021 -3.300 0.231 +SVA V V V V 8.00 74.240 39.116 43.217 +SVA N N N NT3 1 77.117 37.329 41.394 +SVA CA CA C CH1 0 77.053 38.532 40.513 +SVA CB CB C CH2 0 76.219 39.640 41.156 +SVA OG OG O OC -1 74.869 39.214 41.306 +SVA C C C C 0 78.468 39.019 40.175 +SVA O O O O 0 78.704 39.299 38.978 +SVA O1 O1 O O -2 74.436 40.721 43.502 +SVA O2 O2 O O -2 72.822 38.603 42.572 +SVA O3 O3 O O -2 75.342 37.988 43.673 +SVA O4 O4 O O -1 73.311 38.924 44.978 +SVA OXT OXT O OC -1 79.292 39.106 41.116 +SVA H H H H 0 77.597 36.686 40.982 +SVA H2 H2 H H 0 76.291 37.001 41.557 +SVA H3 H3 H H 0 77.519 37.524 42.178 +SVA HA HA H H 0 76.603 38.274 39.672 +SVA HB2 HB2 H H 0 76.246 40.439 40.594 +SVA HB3 HB3 H H 0 76.588 39.861 42.034 +SVA HO4 HO4 H H 0 72.522 39.278 44.929 loop_ _chem_comp_tree.comp_id @@ -65,33 +67,57 @@ SVA C CA . END SVA O C . . SVA OXT C . . +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SVA N N(CCCH)(H)3 +SVA CA C(CHHO)(NH3)(COO)(H) +SVA CB C(CCHN)(H)2(O) +SVA OG O(CCHH) +SVA C C(CCHN)(O)2 +SVA O O(CCO) +SVA O1 O +SVA O2 O +SVA O3 O +SVA O4 O(H) +SVA OXT O(CCO) +SVA H H(NCHH) +SVA H2 H(NCHH) +SVA H3 H(NCHH) +SVA HA H(CCCN) +SVA HB2 H(CCHO) +SVA HB3 H(CCHO) +SVA HO4 H(O) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SVA CA N single 1.469 0.020 1.469 0.020 -SVA CB CA single 1.530 0.020 1.530 0.020 -SVA C CA single 1.507 0.020 1.507 0.020 -SVA HA CA single 1.089 0.010 0.989 0.005 -SVA OG CB single 1.429 0.020 1.429 0.020 -SVA HB2 CB single 1.089 0.010 0.989 0.005 -SVA HB3 CB single 1.089 0.010 0.989 0.005 -SVA V OG single 1.840 0.020 1.840 0.020 -SVA O C deloc 1.251 0.020 1.251 0.020 -SVA OXT C deloc 1.251 0.020 1.251 0.020 -SVA O1 V single 1.840 0.020 1.840 0.020 -SVA O2 V single 1.840 0.020 1.840 0.020 -SVA O3 V single 1.840 0.020 1.840 0.020 -SVA O4 V single 1.840 0.020 1.840 0.020 -SVA H N single 1.036 0.016 0.914 0.007 -SVA H2 N single 1.036 0.016 0.914 0.007 -SVA H3 N single 1.036 0.016 0.914 0.007 -SVA HO4 O4 single 0.970 0.012 0.839 0.014 +SVA OG V SING n 2.0 0.04 2.0 0.04 +SVA V O1 SING n 1.64 0.03 1.64 0.03 +SVA V O2 SING n 1.64 0.03 1.64 0.03 +SVA V O3 SING n 1.64 0.03 1.64 0.03 +SVA V O4 SING n 2.0 0.04 2.0 0.04 +SVA N CA SINGLE n 1.489 0.0100 1.489 0.0100 +SVA CA CB SINGLE n 1.520 0.0170 1.520 0.0170 +SVA CA C SINGLE n 1.532 0.0104 1.532 0.0104 +SVA CB OG SINGLE n 1.421 0.0200 1.421 0.0200 +SVA C O DOUBLE n 1.251 0.0183 1.251 0.0183 +SVA C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +SVA N H SINGLE n 1.018 0.0520 0.902 0.0102 +SVA N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +SVA N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +SVA CA HA SINGLE n 1.092 0.0100 0.988 0.0200 +SVA CB HB2 SINGLE n 1.092 0.0100 0.978 0.0200 +SVA CB HB3 SINGLE n 1.092 0.0100 0.978 0.0200 +SVA O4 HO4 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -100,39 +126,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SVA H N H2 109.643 3.000 -SVA H N H3 109.643 3.000 -SVA H N CA 109.643 3.000 -SVA H2 N CA 109.643 3.000 -SVA H3 N CA 109.643 3.000 -SVA H2 N H3 109.643 3.000 -SVA N CA HA 109.485 3.000 -SVA N CA CB 109.456 3.000 -SVA N CA C 109.463 3.000 -SVA HA CA CB 109.461 3.000 -SVA HA CA C 109.478 3.000 -SVA CB CA C 109.484 3.000 -SVA CA CB HB2 109.476 3.000 -SVA CA CB HB3 109.439 3.000 -SVA CA CB OG 109.453 3.000 -SVA HB2 CB HB3 109.463 3.000 -SVA HB2 CB OG 109.520 3.000 -SVA HB3 CB OG 109.476 3.000 -SVA CB OG V 106.757 3.000 -SVA OG V O1 179.960 3.000 -SVA OG V O2 89.996 3.000 -SVA OG V O3 90.020 3.000 -SVA OG V O4 90.022 3.000 -SVA O1 V O2 89.986 3.000 -SVA O1 V O3 90.008 3.000 -SVA O2 V O3 120.002 3.000 -SVA O1 V O4 89.968 3.000 -SVA O2 V O4 119.984 3.000 -SVA O3 V O4 120.014 3.000 -SVA V O4 HO4 120.000 3.000 -SVA CA C O 119.974 3.000 -SVA CA C OXT 119.987 3.000 -SVA O C OXT 120.039 3.000 +SVA V OG CB 109.47 5.0 +SVA V O4 HO4 109.47 5.0 +SVA CA N H 109.696 3.00 +SVA CA N H2 109.696 3.00 +SVA CA N H3 109.696 3.00 +SVA H N H2 109.032 3.00 +SVA H N H3 109.032 3.00 +SVA H2 N H3 109.032 3.00 +SVA N CA CB 109.967 1.50 +SVA N CA C 109.839 1.50 +SVA N CA HA 108.129 1.50 +SVA CB CA C 111.071 3.00 +SVA CB CA HA 107.420 2.44 +SVA C CA HA 108.235 1.50 +SVA CA CB OG 110.075 3.00 +SVA CA CB HB2 109.578 1.50 +SVA CA CB HB3 109.578 1.50 +SVA OG CB HB2 109.206 3.00 +SVA OG CB HB3 109.206 3.00 +SVA HB2 CB HB3 108.532 3.00 +SVA CA C O 117.199 1.50 +SVA CA C OXT 117.189 1.50 +SVA O C OXT 125.593 1.50 +SVA OG V O3 90.478 6.018 +SVA OG V O1 90.478 6.018 +SVA OG V O2 90.478 6.018 +SVA OG V O4 165.064 6.072 +SVA O3 V O1 119.941 9.227 +SVA O3 V O2 119.941 9.227 +SVA O3 V O4 90.478 6.018 +SVA O1 V O2 119.941 9.227 +SVA O1 V O4 90.478 6.018 +SVA O2 V O4 90.478 6.018 loop_ _chem_comp_tor.comp_id @@ -144,11 +170,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SVA sp3_sp3_1 C CA N H 180.000 10.0 3 -SVA var_2 N CA CB OG -65.043 20.000 3 -SVA var_3 CA CB OG V -179.972 20.000 3 -SVA var_4 CB OG V O4 60.046 20.000 3 -SVA var_5 OG V O4 HO4 180.000 20.000 3 +SVA chi1 N CA CB OG -60.000 10.0 3 +SVA sp3_sp3_1 CB CA N H 180.000 10.0 3 +SVA sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -158,27 +182,31 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -SVA chir_01 CA N CB C negativ . . . . . -SVA chir_02 V OG O1 O2 cross3 O4 O3 . . . +SVA chir_1 CA N C CB positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SVA plan-2 C 0.020 -SVA plan-2 CA 0.020 -SVA plan-2 O 0.020 -SVA plan-2 OXT 0.020 +SVA plan-1 C 0.020 +SVA plan-1 CA 0.020 +SVA plan-1 O 0.020 +SVA plan-1 OXT 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SVA acedrg 290 "dictionary generator" +SVA acedrg_database 12 "data source" +SVA rdkit 2019.09.1 "Chemoinformatics tool" +SVA servalcat 0.4.62 'optimization tool' loop_ _pdbx_chem_comp_description_generator.comp_id _pdbx_chem_comp_description_generator.program_name _pdbx_chem_comp_description_generator.program_version _pdbx_chem_comp_description_generator.descriptor -SVA servalcat 0.3.9 'optimization tool' +SVA servalcat 0.4.62 'optimization tool' diff --git a/s/SXC.cif b/s/SXC.cif index 5b088bdf51..c21c258c54 100644 --- a/s/SXC.cif +++ b/s/SXC.cif @@ -7,79 +7,79 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SXC SXC 'bromo(4-{3-[(R)-ethoxy(4-nitrophenox' NON-POLYMER 61 32 . +SXC SXC . NON-POLYMER 58 31 . data_comp_SXC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SXC O5 O O 0.000 11.079 1.045 -1.295 -SXC N1 N N 1.000 10.473 -0.008 -1.384 -SXC O4 O O -1.000 10.875 -0.880 -2.134 -SXC C171 C CR6 0.000 9.249 -0.227 -0.582 -SXC C18 C CR16 0.000 8.562 -1.423 -0.685 -SXC H24 H H 0.000 8.920 -2.197 -1.352 -SXC C19 C CR16 0.000 7.419 -1.630 0.063 -SXC H25 H H 0.000 6.881 -2.566 -0.018 -SXC C21 C CR16 0.000 8.791 0.765 0.264 -SXC H271 H H 0.000 9.328 1.702 0.339 -SXC C20 C CR16 0.000 7.649 0.563 1.014 -SXC H26 H H 0.000 7.291 1.341 1.676 -SXC C161 C CR6 0.000 6.961 -0.638 0.918 -SXC O3 O O2 0.000 5.837 -0.840 1.654 -SXC P1 P P 0.000 4.483 -0.360 0.928 -SXC O2 O O 0.000 4.349 -1.051 -0.374 -SXC O1 O O2 0.000 4.538 1.231 0.688 -SXC C16 C CH2 0.000 3.833 1.883 -0.370 -SXC H116 H H 0.000 2.772 1.633 -0.307 -SXC H216 H H 0.000 4.228 1.547 -1.331 -SXC C17 C CH3 0.000 4.011 3.398 -0.244 -SXC H317 H H 0.000 3.628 3.726 0.689 -SXC H217 H H 0.000 5.041 3.643 -0.305 -SXC H117 H H 0.000 3.489 3.885 -1.028 -SXC C15 C CH2 0.000 3.051 -0.766 1.981 -SXC H115 H H 0.000 3.103 -0.186 2.905 -SXC H215 H H 0.000 3.067 -1.831 2.220 -SXC C14 C CH2 0.000 1.758 -0.428 1.237 -SXC H114 H H 0.000 1.752 -0.935 0.270 -SXC H214 H H 0.000 1.700 0.651 1.081 -SXC C13 C CH2 0.000 0.557 -0.890 2.065 -SXC H113 H H 0.000 0.565 -0.382 3.032 -SXC H213 H H 0.000 0.617 -1.969 2.221 -SXC C4 C CR6 0.000 -0.716 -0.557 1.332 -SXC C5 C CR16 0.000 -1.286 0.678 1.585 -SXC H5 H H 0.000 -0.793 1.406 2.217 -SXC C6 C CR6 0.000 -2.542 0.955 0.984 -SXC C10 C CH2 0.000 -3.261 2.287 0.925 -SXC H110 H H 0.000 -2.527 3.076 0.749 -SXC H210 H H 0.000 -3.760 2.461 1.881 -SXC S2 S ST 1.000 -4.518 2.292 -0.441 -SXC HS2 H H 0.000 -5.516 3.005 -0.313 -SXC C12 C CH3 0.000 -3.502 2.496 -1.930 -SXC H312 H H 0.000 -3.297 3.529 -2.119 -SXC H212 H H 0.000 -2.564 1.990 -1.829 -SXC H112 H H 0.000 -3.996 2.098 -2.792 -SXC C1 C CR6 0.000 -3.008 -0.163 0.416 -SXC PD1 PD PD 0.000 -4.768 0.147 -0.312 -SXC BR1 BR BR 0.000 -6.547 -0.586 0.834 -SXC C3 C CR16 0.000 -1.215 -1.512 0.465 -SXC H3 H H 0.000 -0.672 -2.427 0.262 -SXC C2 C CR6 0.000 -2.465 -1.247 -0.148 -SXC C7 C CH2 0.000 -3.042 -1.914 -1.386 -SXC H17 H H 0.000 -3.479 -2.870 -1.092 -SXC H27 H H 0.000 -2.230 -2.089 -2.095 -SXC S1 S ST 1.000 -4.342 -0.856 -2.181 -SXC HS1 H H 0.000 -4.021 -0.168 -3.153 -SXC C9 C CH3 0.000 -5.742 -1.995 -2.361 -SXC H39 H H 0.000 -6.641 -1.466 -2.599 -SXC H29 H H 0.000 -5.564 -2.705 -3.142 -SXC H19 H H 0.000 -5.914 -2.541 -1.457 +SXC PD1 PD1 PD PD 2.00 38.995 -24.441 7.044 +SXC BR1 BR1 BR BR -1 38.644 -26.182 5.385 +SXC S1 S1 S S2 0 39.111 -22.847 5.371 +SXC S2 S2 S S2 0 38.885 -26.009 8.742 +SXC P1 P1 P P 0 32.768 -19.936 10.921 +SXC O1 O1 O O2 0 32.565 -21.344 11.609 +SXC O2 O2 O O 0 32.447 -19.982 9.464 +SXC C1 C1 C CSP -1 39.280 -22.998 8.407 +SXC C2 C2 C CR6 0 38.961 -21.743 7.876 +SXC C3 C3 C CR16 0 38.240 -20.838 8.702 +SXC C4 C4 C CR6 0 37.778 -21.214 9.968 +SXC C5 C5 C CR16 0 38.102 -22.485 10.453 +SXC C6 C6 C CR6 0 38.828 -23.419 9.663 +SXC C7 C7 C CH2 0 39.396 -21.426 6.464 +SXC C9 C9 C CH3 0 38.242 -22.073 4.002 +SXC C10 C10 C CH2 0 39.139 -24.832 10.099 +SXC C12 C12 C CH3 0 37.219 -26.584 9.086 +SXC C13 C13 C CH2 0 36.922 -20.262 10.791 +SXC C14 C14 C CH2 0 35.429 -20.434 10.515 +SXC C15 C15 C CH2 0 34.491 -19.482 11.242 +SXC C16 C16 C CH2 0 31.309 -22.073 11.551 +SXC C17 C17 C CH3 0 31.503 -23.455 11.986 +SXC O3 O3 O O 0 31.800 -18.934 11.742 +SXC C161 C161 C CR6 0 31.829 -17.565 11.598 +SXC C171 C171 C CR6 0 31.876 -14.844 11.405 +SXC C18 C18 C CR16 0 32.140 -15.431 12.624 +SXC C19 C19 C CR16 0 32.113 -16.810 12.723 +SXC C20 C20 C CR16 0 31.554 -16.966 10.379 +SXC C21 C21 C CR16 0 31.585 -15.587 10.280 +SXC N1 N1 N NH0 1 31.905 -13.380 11.300 +SXC O4 O4 O OC -1 32.990 -12.829 11.194 +SXC O5 O5 O O 0 30.842 -12.778 11.325 +SXC H3 H3 H H 0 38.037 -19.931 8.345 +SXC H5 H5 H H 0 37.799 -22.767 11.359 +SXC H17 H17 H H 0 38.929 -20.627 6.140 +SXC H27 H27 H H 0 40.350 -21.202 6.457 +SXC H19 H19 H H 0 38.037 -22.745 3.326 +SXC H29 H29 H H 0 38.804 -21.379 3.611 +SXC H39 H39 H H 0 37.413 -21.676 4.327 +SXC H110 H110 H H 0 40.072 -24.883 10.394 +SXC H210 H210 H H 0 38.599 -25.077 10.881 +SXC H112 H112 H H 0 36.956 -27.240 8.414 +SXC H212 H212 H H 0 36.603 -25.829 9.062 +SXC H312 H312 H H 0 37.194 -26.996 9.970 +SXC H113 H113 H H 0 37.182 -19.338 10.589 +SXC H213 H213 H H 0 37.091 -20.418 11.745 +SXC H114 H114 H H 0 35.178 -21.355 10.746 +SXC H214 H214 H H 0 35.283 -20.336 9.548 +SXC H115 H115 H H 0 34.659 -18.569 10.935 +SXC H215 H215 H H 0 34.671 -19.523 12.203 +SXC H116 H116 H H 0 30.967 -22.062 10.635 +SXC H216 H216 H H 0 30.651 -21.636 12.128 +SXC H117 H117 H H 0 30.652 -23.932 11.944 +SXC H217 H217 H H 0 31.836 -23.464 12.903 +SXC H317 H317 H H 0 32.150 -23.893 11.400 +SXC H24 H24 H H 0 32.338 -14.906 13.381 +SXC H25 H25 H H 0 32.291 -17.229 13.548 +SXC H26 H26 H H 0 31.360 -17.490 9.621 +SXC H271 H271 H H 0 31.407 -15.167 9.456 loop_ _chem_comp_tree.comp_id @@ -87,145 +87,207 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -SXC O5 n/a N1 START -SXC N1 O5 C171 . -SXC O4 N1 . . -SXC C171 N1 C21 . -SXC C18 C171 C19 . -SXC H24 C18 . . -SXC C19 C18 H25 . -SXC H25 C19 . . -SXC C21 C171 C20 . -SXC H271 C21 . . -SXC C20 C21 C161 . -SXC H26 C20 . . -SXC C161 C20 O3 . -SXC O3 C161 P1 . -SXC P1 O3 C15 . -SXC O2 P1 . . -SXC O1 P1 C16 . -SXC C16 O1 C17 . -SXC H116 C16 . . -SXC H216 C16 . . -SXC C17 C16 H117 . -SXC H317 C17 . . -SXC H217 C17 . . -SXC H117 C17 . . -SXC C15 P1 C14 . -SXC H115 C15 . . -SXC H215 C15 . . -SXC C14 C15 C13 . -SXC H114 C14 . . -SXC H214 C14 . . -SXC C13 C14 C4 . -SXC H113 C13 . . -SXC H213 C13 . . -SXC C4 C13 C3 . -SXC C5 C4 C6 . -SXC H5 C5 . . -SXC C6 C5 C1 . -SXC C10 C6 S2 . -SXC H110 C10 . . -SXC H210 C10 . . -SXC S2 C10 C12 . -SXC HS2 S2 . . -SXC C12 S2 H112 . -SXC H312 C12 . . -SXC H212 C12 . . -SXC H112 C12 . . -SXC C1 C6 PD1 . -SXC PD1 C1 BR1 . -SXC BR1 PD1 . . -SXC C3 C4 C2 . -SXC H3 C3 . . -SXC C2 C3 C7 . -SXC C7 C2 S1 . -SXC H17 C7 . . -SXC H27 C7 . . -SXC S1 C7 C9 . -SXC HS1 S1 . . -SXC C9 S1 H19 . -SXC H39 C9 . . -SXC H29 C9 . . -SXC H19 C9 . END -SXC PD1 S1 . ADD -SXC PD1 S2 . ADD -SXC C1 C2 . ADD -SXC C161 C19 . ADD +SXC O5 n/a N1 START +SXC N1 O5 C171 . +SXC O4 N1 . . +SXC C171 N1 C21 . +SXC C18 C171 C19 . +SXC H24 C18 . . +SXC C19 C18 H25 . +SXC H25 C19 . . +SXC C21 C171 C20 . +SXC H271 C21 . . +SXC C20 C21 C161 . +SXC H26 C20 . . +SXC C161 C20 O3 . +SXC O3 C161 P1 . +SXC P1 O3 C15 . +SXC O2 P1 . . +SXC O1 P1 C16 . +SXC C16 O1 C17 . +SXC H116 C16 . . +SXC H216 C16 . . +SXC C17 C16 H117 . +SXC H317 C17 . . +SXC H217 C17 . . +SXC H117 C17 . . +SXC C15 P1 C14 . +SXC H115 C15 . . +SXC H215 C15 . . +SXC C14 C15 C13 . +SXC H114 C14 . . +SXC H214 C14 . . +SXC C13 C14 C4 . +SXC H113 C13 . . +SXC H213 C13 . . +SXC C4 C13 C3 . +SXC C5 C4 C6 . +SXC H5 C5 . . +SXC C6 C5 C1 . +SXC C10 C6 S2 . +SXC H110 C10 . . +SXC H210 C10 . . +SXC S2 C10 C12 . +SXC HS2 S2 . . +SXC C12 S2 H112 . +SXC H312 C12 . . +SXC H212 C12 . . +SXC H112 C12 . . +SXC C1 C6 PD1 . +SXC PD1 C1 BR1 . +SXC BR1 PD1 . . +SXC C3 C4 C2 . +SXC H3 C3 . . +SXC C2 C3 C7 . +SXC C7 C2 S1 . +SXC H17 C7 . . +SXC H27 C7 . . +SXC S1 C7 C9 . +SXC HS1 S1 . . +SXC C9 S1 H19 . +SXC H39 C9 . . +SXC H29 C9 . . +SXC H19 C9 . END +SXC PD1 S1 . ADD +SXC PD1 S2 . ADD +SXC C1 C2 . ADD +SXC C161 C19 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SXC BR1 Br +SXC S1 S(CC[6]HH)(CH3) +SXC S2 S(CC[6]HH)(CH3) +SXC P1 P(OC[6a])(CCHH)(OC)(O) +SXC O1 O(CCHH)(PCOO) +SXC O2 O(PCOO) +SXC C1 C[6](C[6]C[6]C)2{1|C<3>,2|H<1>} +SXC C2 C[6](C[6]C[6]H)(C[6]C[6])(CHHS){1|C<3>,2|C<4>} +SXC C3 C[6](C[6]C[6]C)2(H){1|C<3>,1|H<1>} +SXC C4 C[6](C[6]C[6]H)2(CCHH){1|C<2>,2|C<4>} +SXC C5 C[6](C[6]C[6]C)2(H){1|C<3>,1|H<1>} +SXC C6 C[6](C[6]C[6]H)(C[6]C[6])(CHHS){1|C<3>,2|C<4>} +SXC C7 C(C[6]C[6]2)(SC)(H)2 +SXC C9 C(SC)(H)3 +SXC C10 C(C[6]C[6]2)(SC)(H)2 +SXC C12 C(SC)(H)3 +SXC C13 C(C[6]C[6]2)(CCHH)(H)2 +SXC C14 C(CC[6]HH)(CHHP)(H)2 +SXC C15 C(CCHH)(PO3)(H)2 +SXC C16 C(CH3)(OP)(H)2 +SXC C17 C(CHHO)(H)3 +SXC O3 O(C[6a]C[6a]2)(PCOO) +SXC C161 C[6a](C[6a]C[6a]H)2(OP){1|C<3>,2|H<1>} +SXC C171 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,2|H<1>} +SXC C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +SXC C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +SXC C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>} +SXC C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +SXC N1 N(C[6a]C[6a]2)(O)2 +SXC O4 O(NC[6a]O) +SXC O5 O(NC[6a]O) +SXC H3 H(C[6]C[6]2) +SXC H5 H(C[6]C[6]2) +SXC H17 H(CC[6]HS) +SXC H27 H(CC[6]HS) +SXC H19 H(CHHS) +SXC H29 H(CHHS) +SXC H39 H(CHHS) +SXC H110 H(CC[6]HS) +SXC H210 H(CC[6]HS) +SXC H112 H(CHHS) +SXC H212 H(CHHS) +SXC H312 H(CHHS) +SXC H113 H(CC[6]CH) +SXC H213 H(CC[6]CH) +SXC H114 H(CCCH) +SXC H214 H(CCCH) +SXC H115 H(CCHP) +SXC H215 H(CCHP) +SXC H116 H(CCHO) +SXC H216 H(CCHO) +SXC H117 H(CCHH) +SXC H217 H(CCHH) +SXC H317 H(CCHH) +SXC H24 H(C[6a]C[6a]2) +SXC H25 H(C[6a]C[6a]2) +SXC H26 H(C[6a]C[6a]2) +SXC H271 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SXC BR1 PD1 single 2.240 0.020 2.240 0.020 -SXC PD1 C1 single 1.930 0.020 1.930 0.020 -SXC PD1 S2 single 2.163 0.020 2.163 0.020 -SXC S1 C7 single 1.662 0.020 1.662 0.020 -SXC PD1 S1 single 2.163 0.020 2.163 0.020 -SXC C12 S2 single 1.662 0.020 1.662 0.020 -SXC S2 C10 single 1.662 0.020 1.662 0.020 -SXC P1 O3 single 1.610 0.020 1.610 0.020 -SXC O1 P1 single 1.610 0.020 1.610 0.020 -SXC C16 O1 single 1.426 0.020 1.426 0.020 -SXC O2 P1 double 1.480 0.020 1.480 0.020 -SXC C1 C6 double 1.487 0.020 1.487 0.020 -SXC C1 C2 single 1.487 0.020 1.487 0.020 -SXC C2 C3 double 1.390 0.020 1.390 0.020 -SXC C3 C4 single 1.390 0.020 1.390 0.020 -SXC H3 C3 single 1.082 0.013 0.975 0.010 -SXC C5 C4 double 1.390 0.020 1.390 0.020 -SXC C4 C13 single 1.511 0.020 1.511 0.020 -SXC H5 C5 single 1.082 0.013 0.975 0.010 -SXC C10 C6 single 1.511 0.020 1.511 0.020 -SXC C6 C5 single 1.390 0.020 1.390 0.020 -SXC C7 C2 single 1.511 0.020 1.511 0.020 -SXC H17 C7 single 1.089 0.010 0.989 0.005 -SXC H27 C7 single 1.089 0.010 0.989 0.005 -SXC C9 S1 single 1.662 0.020 1.662 0.020 -SXC H19 C9 single 1.089 0.010 0.989 0.005 -SXC H29 C9 single 1.089 0.010 0.989 0.005 -SXC H39 C9 single 1.089 0.010 0.989 0.005 -SXC H110 C10 single 1.089 0.010 0.989 0.005 -SXC H210 C10 single 1.089 0.010 0.989 0.005 -SXC H112 C12 single 1.089 0.010 0.989 0.005 -SXC H212 C12 single 1.089 0.010 0.989 0.005 -SXC H312 C12 single 1.089 0.010 0.989 0.005 -SXC C13 C14 single 1.524 0.020 1.524 0.020 -SXC H113 C13 single 1.089 0.010 0.989 0.005 -SXC H213 C13 single 1.089 0.010 0.989 0.005 -SXC C14 C15 single 1.524 0.020 1.524 0.020 -SXC H114 C14 single 1.089 0.010 0.989 0.005 -SXC H214 C14 single 1.089 0.010 0.989 0.005 -SXC C15 P1 single 1.812 0.020 1.812 0.020 -SXC H115 C15 single 1.089 0.010 0.989 0.005 -SXC H215 C15 single 1.089 0.010 0.989 0.005 -SXC C17 C16 single 1.513 0.020 1.513 0.020 -SXC H116 C16 single 1.089 0.010 0.989 0.005 -SXC H216 C16 single 1.089 0.010 0.989 0.005 -SXC H117 C17 single 1.089 0.010 0.989 0.005 -SXC H217 C17 single 1.089 0.010 0.989 0.005 -SXC H317 C17 single 1.089 0.010 0.989 0.005 -SXC O3 C161 single 1.370 0.020 1.370 0.020 -SXC C161 C19 double 1.390 0.020 1.390 0.020 -SXC C161 C20 single 1.390 0.020 1.390 0.020 -SXC C18 C171 double 1.390 0.020 1.390 0.020 -SXC C19 C18 single 1.390 0.020 1.390 0.020 -SXC C20 C21 double 1.390 0.020 1.390 0.020 -SXC C21 C171 single 1.390 0.020 1.390 0.020 -SXC C171 N1 single 1.400 0.020 1.400 0.020 -SXC O4 N1 single 1.400 0.020 1.400 0.020 -SXC N1 O5 double 1.220 0.020 1.220 0.020 -SXC H24 C18 single 1.082 0.013 0.975 0.010 -SXC H25 C19 single 1.082 0.013 0.975 0.010 -SXC H26 C20 single 1.082 0.013 0.975 0.010 -SXC H271 C21 single 1.082 0.013 0.975 0.010 -SXC HS1 S1 single 1.338 0.010 1.171 0.208 -SXC HS2 S2 single 1.338 0.010 1.171 0.208 +SXC BR1 PD1 SING n 2.43 0.02 2.43 0.02 +SXC PD1 C1 SING n 2.01 0.05 2.01 0.05 +SXC PD1 S2 SING n 2.31 0.04 2.31 0.04 +SXC S1 PD1 SING n 2.31 0.04 2.31 0.04 +SXC S1 C7 SINGLE n 1.810 0.0172 1.810 0.0172 +SXC S2 C12 SINGLE n 1.793 0.0200 1.793 0.0200 +SXC S2 C10 SINGLE n 1.810 0.0172 1.810 0.0172 +SXC P1 O3 SINGLE n 1.614 0.0119 1.614 0.0119 +SXC P1 O1 SINGLE n 1.577 0.0200 1.577 0.0200 +SXC O1 C16 SINGLE n 1.454 0.0200 1.454 0.0200 +SXC P1 O2 DOUBLE n 1.491 0.0100 1.491 0.0100 +SXC C1 C6 DOUBLE n 1.391 0.0200 1.391 0.0200 +SXC C1 C2 SINGLE n 1.391 0.0200 1.391 0.0200 +SXC C2 C3 DOUBLE n 1.403 0.0200 1.403 0.0200 +SXC C3 C4 SINGLE n 1.386 0.0125 1.386 0.0125 +SXC C4 C5 DOUBLE n 1.386 0.0125 1.386 0.0125 +SXC C4 C13 SINGLE n 1.511 0.0165 1.511 0.0165 +SXC C6 C10 SINGLE n 1.507 0.0200 1.507 0.0200 +SXC C5 C6 SINGLE n 1.403 0.0200 1.403 0.0200 +SXC C2 C7 SINGLE n 1.507 0.0200 1.507 0.0200 +SXC S1 C9 SINGLE n 1.793 0.0200 1.793 0.0200 +SXC C13 C14 SINGLE n 1.522 0.0200 1.522 0.0200 +SXC C14 C15 SINGLE n 1.518 0.0200 1.518 0.0200 +SXC P1 C15 SINGLE n 1.810 0.0200 1.810 0.0200 +SXC C16 C17 SINGLE n 1.462 0.0200 1.462 0.0200 +SXC O3 C161 SINGLE n 1.372 0.0143 1.372 0.0143 +SXC C161 C19 DOUBLE y 1.384 0.0105 1.384 0.0105 +SXC C161 C20 SINGLE y 1.384 0.0105 1.384 0.0105 +SXC C171 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 +SXC C18 C19 SINGLE y 1.383 0.0100 1.383 0.0100 +SXC C20 C21 DOUBLE y 1.383 0.0100 1.383 0.0100 +SXC C171 C21 SINGLE y 1.379 0.0100 1.379 0.0100 +SXC C171 N1 SINGLE n 1.468 0.0122 1.468 0.0122 +SXC N1 O4 SINGLE n 1.222 0.0124 1.222 0.0124 +SXC N1 O5 DOUBLE n 1.222 0.0124 1.222 0.0124 +SXC C3 H3 SINGLE n 1.085 0.0150 0.994 0.0200 +SXC C5 H5 SINGLE n 1.085 0.0150 0.994 0.0200 +SXC C7 H17 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C7 H27 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C9 H19 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C9 H29 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C9 H39 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C10 H110 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C10 H210 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C12 H112 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C12 H212 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C12 H312 SINGLE n 1.092 0.0100 0.975 0.0110 +SXC C13 H113 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C13 H213 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C14 H114 SINGLE n 1.092 0.0100 0.982 0.0161 +SXC C14 H214 SINGLE n 1.092 0.0100 0.982 0.0161 +SXC C15 H115 SINGLE n 1.092 0.0100 0.978 0.0200 +SXC C15 H215 SINGLE n 1.092 0.0100 0.978 0.0200 +SXC C16 H116 SINGLE n 1.092 0.0100 0.978 0.0152 +SXC C16 H216 SINGLE n 1.092 0.0100 0.978 0.0152 +SXC C17 H117 SINGLE n 1.092 0.0100 0.976 0.0140 +SXC C17 H217 SINGLE n 1.092 0.0100 0.976 0.0140 +SXC C17 H317 SINGLE n 1.092 0.0100 0.976 0.0140 +SXC C18 H24 SINGLE n 1.085 0.0150 0.942 0.0165 +SXC C19 H25 SINGLE n 1.085 0.0150 0.942 0.0153 +SXC C20 H26 SINGLE n 1.085 0.0150 0.942 0.0153 +SXC C21 H271 SINGLE n 1.085 0.0150 0.942 0.0165 loop_ _chem_comp_angle.comp_id @@ -234,125 +296,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SXC O5 N1 O4 120.000 3.000 -SXC O5 N1 C171 120.000 3.000 -SXC O4 N1 C171 120.000 3.000 -SXC N1 C171 C18 120.000 3.000 -SXC N1 C171 C21 120.000 3.000 -SXC C18 C171 C21 120.000 3.000 -SXC C171 C18 H24 120.000 3.000 -SXC C171 C18 C19 120.000 3.000 -SXC H24 C18 C19 120.000 3.000 -SXC C18 C19 H25 120.000 3.000 -SXC C18 C19 C161 120.000 3.000 -SXC H25 C19 C161 120.000 3.000 -SXC C171 C21 H271 120.000 3.000 -SXC C171 C21 C20 120.000 3.000 -SXC H271 C21 C20 120.000 3.000 -SXC C21 C20 H26 120.000 3.000 -SXC C21 C20 C161 120.000 3.000 -SXC H26 C20 C161 120.000 3.000 -SXC C20 C161 O3 120.000 3.000 -SXC C20 C161 C19 120.000 3.000 -SXC O3 C161 C19 120.000 3.000 -SXC C161 O3 P1 120.000 3.000 -SXC O3 P1 O2 109.500 3.000 -SXC O3 P1 O1 102.600 3.000 -SXC O3 P1 C15 109.500 3.000 -SXC O2 P1 O1 109.500 3.000 -SXC O2 P1 C15 109.500 3.000 -SXC O1 P1 C15 109.500 3.000 -SXC P1 O1 C16 120.500 3.000 -SXC O1 C16 H116 109.470 3.000 -SXC O1 C16 H216 109.470 3.000 -SXC O1 C16 C17 109.470 3.000 -SXC H116 C16 H216 107.900 3.000 -SXC H116 C16 C17 109.470 3.000 -SXC H216 C16 C17 109.470 3.000 -SXC C16 C17 H317 109.470 3.000 -SXC C16 C17 H217 109.470 3.000 -SXC C16 C17 H117 109.470 3.000 -SXC H317 C17 H217 109.470 3.000 -SXC H317 C17 H117 109.470 3.000 -SXC H217 C17 H117 109.470 3.000 -SXC P1 C15 H115 109.500 3.000 -SXC P1 C15 H215 109.500 3.000 -SXC P1 C15 C14 109.500 3.000 -SXC H115 C15 H215 107.900 3.000 -SXC H115 C15 C14 109.470 3.000 -SXC H215 C15 C14 109.470 3.000 -SXC C15 C14 H114 109.470 3.000 -SXC C15 C14 H214 109.470 3.000 -SXC C15 C14 C13 111.000 3.000 -SXC H114 C14 H214 107.900 3.000 -SXC H114 C14 C13 109.470 3.000 -SXC H214 C14 C13 109.470 3.000 -SXC C14 C13 H113 109.470 3.000 -SXC C14 C13 H213 109.470 3.000 -SXC C14 C13 C4 109.470 3.000 -SXC H113 C13 H213 107.900 3.000 -SXC H113 C13 C4 109.470 3.000 -SXC H213 C13 C4 109.470 3.000 -SXC C13 C4 C5 120.000 3.000 -SXC C13 C4 C3 120.000 3.000 -SXC C5 C4 C3 120.000 3.000 -SXC C4 C5 H5 120.000 3.000 -SXC C4 C5 C6 120.000 3.000 -SXC H5 C5 C6 120.000 3.000 -SXC C5 C6 C10 120.000 3.000 -SXC C5 C6 C1 120.000 3.000 -SXC C10 C6 C1 120.000 3.000 -SXC C6 C10 H110 109.470 3.000 -SXC C6 C10 H210 109.470 3.000 -SXC C6 C10 S2 109.500 3.000 -SXC H110 C10 H210 107.900 3.000 -SXC H110 C10 S2 109.500 3.000 -SXC H210 C10 S2 109.500 3.000 -SXC C10 S2 HS2 109.500 3.000 -SXC C10 S2 C12 109.500 3.000 -SXC C10 S2 PD1 109.500 3.000 -SXC HS2 S2 C12 109.500 3.000 -SXC HS2 S2 PD1 109.500 3.000 -SXC C12 S2 PD1 109.500 3.000 -SXC S2 C12 H312 109.500 3.000 -SXC S2 C12 H212 109.500 3.000 -SXC S2 C12 H112 109.500 3.000 -SXC H312 C12 H212 109.470 3.000 -SXC H312 C12 H112 109.470 3.000 -SXC H212 C12 H112 109.470 3.000 -SXC C6 C1 PD1 120.000 3.000 -SXC C6 C1 C2 120.000 3.000 -SXC PD1 C1 C2 120.000 3.000 -SXC C1 PD1 BR1 118.612 3.000 -SXC C1 PD1 S1 94.120 3.000 -SXC C1 PD1 S2 94.381 3.000 -SXC S1 PD1 S2 112.669 3.000 -SXC BR1 PD1 S1 116.535 3.000 -SXC BR1 PD1 S2 116.541 3.000 -SXC C4 C3 H3 120.000 3.000 -SXC C4 C3 C2 120.000 3.000 -SXC H3 C3 C2 120.000 3.000 -SXC C3 C2 C7 120.000 3.000 -SXC C3 C2 C1 120.000 3.000 -SXC C7 C2 C1 120.000 3.000 -SXC C2 C7 H17 109.470 3.000 -SXC C2 C7 H27 109.470 3.000 -SXC C2 C7 S1 109.500 3.000 -SXC H17 C7 H27 107.900 3.000 -SXC H17 C7 S1 109.500 3.000 -SXC H27 C7 S1 109.500 3.000 -SXC C7 S1 HS1 109.500 3.000 -SXC C7 S1 C9 109.500 3.000 -SXC C7 S1 PD1 109.500 3.000 -SXC HS1 S1 C9 109.500 3.000 -SXC HS1 S1 PD1 109.500 3.000 -SXC C9 S1 PD1 109.500 3.000 -SXC S1 C9 H39 109.500 3.000 -SXC S1 C9 H29 109.500 3.000 -SXC S1 C9 H19 109.500 3.000 -SXC H39 C9 H29 109.470 3.000 -SXC H39 C9 H19 109.470 3.000 -SXC H29 C9 H19 109.470 3.000 +SXC C7 S1 C9 100.361 1.50 +SXC C12 S2 C10 100.361 1.50 +SXC O3 P1 O1 103.894 3.00 +SXC O3 P1 O2 112.101 1.50 +SXC O3 P1 C15 102.551 3.00 +SXC O1 P1 O2 110.822 3.00 +SXC O1 P1 C15 105.303 3.00 +SXC O2 P1 C15 110.433 3.00 +SXC P1 O1 C16 121.760 3.00 +SXC C6 C1 C2 122.901 1.50 +SXC C1 C2 C3 118.962 3.00 +SXC C1 C2 C7 119.010 3.00 +SXC C3 C2 C7 122.029 3.00 +SXC C2 C3 C4 120.464 2.58 +SXC C2 C3 H3 119.335 3.00 +SXC C4 C3 H3 120.202 1.50 +SXC C3 C4 C5 118.248 1.50 +SXC C3 C4 C13 120.876 2.77 +SXC C5 C4 C13 120.876 2.77 +SXC C4 C5 C6 120.464 2.58 +SXC C4 C5 H5 120.202 1.50 +SXC C6 C5 H5 119.335 3.00 +SXC C1 C6 C10 119.010 3.00 +SXC C1 C6 C5 118.962 3.00 +SXC C10 C6 C5 122.029 3.00 +SXC S1 C7 C2 112.564 3.00 +SXC S1 C7 H17 110.184 3.00 +SXC S1 C7 H27 110.184 3.00 +SXC C2 C7 H17 110.624 3.00 +SXC C2 C7 H27 110.624 3.00 +SXC H17 C7 H27 106.943 3.00 +SXC S1 C9 H19 109.456 1.50 +SXC S1 C9 H29 109.456 1.50 +SXC S1 C9 H39 109.456 1.50 +SXC H19 C9 H29 109.569 2.44 +SXC H19 C9 H39 109.569 2.44 +SXC H29 C9 H39 109.569 2.44 +SXC S2 C10 C6 112.564 3.00 +SXC S2 C10 H110 110.184 3.00 +SXC S2 C10 H210 110.184 3.00 +SXC C6 C10 H110 110.624 3.00 +SXC C6 C10 H210 110.624 3.00 +SXC H110 C10 H210 106.943 3.00 +SXC S2 C12 H112 109.456 1.50 +SXC S2 C12 H212 109.456 1.50 +SXC S2 C12 H312 109.456 1.50 +SXC H112 C12 H212 109.569 2.44 +SXC H112 C12 H312 109.569 2.44 +SXC H212 C12 H312 109.569 2.44 +SXC C4 C13 C14 113.704 3.00 +SXC C4 C13 H113 108.827 1.50 +SXC C4 C13 H213 108.827 1.50 +SXC C14 C13 H113 108.780 1.50 +SXC C14 C13 H213 108.780 1.50 +SXC H113 C13 H213 107.579 1.53 +SXC C13 C14 C15 113.251 3.00 +SXC C13 C14 H114 108.800 1.50 +SXC C13 C14 H214 108.800 1.50 +SXC C15 C14 H114 109.074 1.50 +SXC C15 C14 H214 109.074 1.50 +SXC H114 C14 H214 107.693 2.03 +SXC C14 C15 P1 111.429 3.00 +SXC C14 C15 H115 108.411 1.50 +SXC C14 C15 H215 108.411 1.50 +SXC P1 C15 H115 108.573 2.05 +SXC P1 C15 H215 108.573 2.05 +SXC H115 C15 H215 107.607 1.50 +SXC O1 C16 C17 110.531 3.00 +SXC O1 C16 H116 109.466 1.50 +SXC O1 C16 H216 109.466 1.50 +SXC C17 C16 H116 109.562 1.61 +SXC C17 C16 H216 109.562 1.61 +SXC H116 C16 H216 108.207 1.50 +SXC C16 C17 H117 109.469 1.83 +SXC C16 C17 H217 109.469 1.83 +SXC C16 C17 H317 109.469 1.83 +SXC H117 C17 H217 109.425 1.50 +SXC H117 C17 H317 109.425 1.50 +SXC H217 C17 H317 109.425 1.50 +SXC P1 O3 C161 121.776 1.50 +SXC O3 C161 C19 119.268 3.00 +SXC O3 C161 C20 119.268 3.00 +SXC C19 C161 C20 121.463 1.50 +SXC C18 C171 C21 122.200 1.50 +SXC C18 C171 N1 118.900 1.50 +SXC C21 C171 N1 118.900 1.50 +SXC C171 C18 C19 118.936 1.50 +SXC C171 C18 H24 120.910 1.50 +SXC C19 C18 H24 120.154 1.50 +SXC C161 C19 C18 119.232 1.50 +SXC C161 C19 H25 120.610 1.50 +SXC C18 C19 H25 120.158 1.50 +SXC C161 C20 C21 119.232 1.50 +SXC C161 C20 H26 120.610 1.50 +SXC C21 C20 H26 120.158 1.50 +SXC C20 C21 C171 118.936 1.50 +SXC C20 C21 H271 120.154 1.50 +SXC C171 C21 H271 120.910 1.50 +SXC C171 N1 O4 118.248 1.50 +SXC C171 N1 O5 118.248 1.50 +SXC O4 N1 O5 123.504 1.50 +SXC BR1 PD1 S1 90.0 5.0 +SXC BR1 PD1 S2 90.0 5.0 +SXC BR1 PD1 C1 180.0 5.0 +SXC S1 PD1 S2 180.0 5.0 +SXC S1 PD1 C1 90.0 5.0 +SXC S2 PD1 C1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -364,37 +414,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SXC var_1 O5 N1 C171 C21 0.239 20.000 1 -SXC CONST_1 N1 C171 C18 C19 180.000 0.000 0 -SXC CONST_2 C171 C18 C19 C161 0.000 0.000 0 -SXC CONST_3 N1 C171 C21 C20 180.000 0.000 0 -SXC CONST_4 C171 C21 C20 C161 0.000 0.000 0 -SXC CONST_5 C21 C20 C161 O3 180.000 0.000 0 -SXC CONST_6 C20 C161 C19 C18 0.000 0.000 0 -SXC var_2 C20 C161 O3 P1 88.984 20.000 1 -SXC var_3 C161 O3 P1 C15 177.066 20.000 1 -SXC var_4 O3 P1 O1 C16 152.852 20.000 1 -SXC var_5 P1 O1 C16 C17 175.498 20.000 1 -SXC var_6 O1 C16 C17 H117 -179.989 20.000 3 -SXC var_7 O3 P1 C15 C14 -174.829 20.000 1 -SXC var_8 P1 C15 C14 C13 174.697 20.000 3 -SXC var_9 C15 C14 C13 C4 -179.999 20.000 3 -SXC var_10 C14 C13 C4 C3 90.002 20.000 2 -SXC CONST_7 C13 C4 C5 C6 180.000 0.000 0 -SXC CONST_8 C4 C5 C6 C1 0.000 0.000 0 -SXC var_11 C5 C6 C10 S2 159.695 20.000 2 -SXC var_12 C6 C10 S2 C12 -76.408 20.000 1 -SXC var_13 C10 S2 C12 H112 154.945 20.000 1 -SXC CONST_9 C5 C6 C1 PD1 180.000 0.000 0 -SXC CONST_10 C6 C1 C2 C3 0.000 0.000 0 -SXC var_14 C6 C1 PD1 BR1 -101.787 20.000 1 -SXC var_15 C1 PD1 S1 C7 26.163 20.000 1 -SXC var_16 C1 PD1 S2 C10 -25.691 20.000 1 -SXC CONST_11 C13 C4 C3 C2 180.000 0.000 0 -SXC CONST_12 C4 C3 C2 C7 180.000 0.000 0 -SXC var_17 C3 C2 C7 S1 -158.424 20.000 2 -SXC var_18 C2 C7 S1 C9 -128.702 20.000 1 -SXC var_19 C7 S1 C9 H19 46.844 20.000 1 +SXC sp2_sp2_21 C4 C5 C6 C1 0.000 5.0 1 +SXC sp2_sp2_24 H5 C5 C6 C10 0.000 5.0 1 +SXC sp2_sp3_8 C1 C6 C10 S2 -90.000 20.0 6 +SXC sp3_sp3_22 C4 C13 C14 C15 180.000 10.0 3 +SXC sp3_sp3_31 C13 C14 C15 P1 180.000 10.0 3 +SXC sp3_sp3_49 O1 C16 C17 H117 180.000 10.0 3 +SXC sp3_sp3_1 C2 C7 S1 C9 180.000 10.0 3 +SXC sp3_sp3_19 H19 C9 S1 C7 180.000 10.0 3 +SXC sp2_sp2_37 C19 C161 O3 P1 180.000 5.0 2 +SXC const_sp2_sp2_1 C20 C161 C19 C18 0.000 0.0 1 +SXC const_sp2_sp2_4 O3 C161 C19 H25 0.000 0.0 1 +SXC const_39 C19 C161 C20 C21 0.000 0.0 1 +SXC const_42 O3 C161 C20 H26 0.000 0.0 1 +SXC const_sp2_sp2_9 C21 C171 C18 C19 0.000 0.0 1 +SXC const_12 N1 C171 C18 H24 0.000 0.0 1 +SXC const_13 C18 C171 C21 C20 0.000 0.0 1 +SXC const_16 N1 C171 C21 H271 0.000 0.0 1 +SXC sp2_sp2_43 C18 C171 N1 O4 180.000 5.0 2 +SXC sp2_sp2_46 C21 C171 N1 O5 180.000 5.0 2 +SXC const_sp2_sp2_5 C171 C18 C19 C161 0.000 0.0 1 +SXC const_sp2_sp2_8 H24 C18 C19 H25 0.000 0.0 1 +SXC const_17 C161 C20 C21 C171 0.000 0.0 1 +SXC const_20 H26 C20 C21 H271 0.000 0.0 1 +SXC sp3_sp3_7 C6 C10 S2 C12 180.000 10.0 3 +SXC sp3_sp3_4 H112 C12 S2 C10 180.000 10.0 3 +SXC sp3_sp3_40 C14 C15 P1 O3 180.000 10.0 3 +SXC sp3_sp3_10 O1 P1 O3 C161 180.000 20.0 3 +SXC sp3_sp3_13 C16 O1 P1 O3 180.000 10.0 3 +SXC sp3_sp3_16 C17 C16 O1 P1 180.000 10.0 3 +SXC other_tor_2 C2 C1 C6 C10 180.000 20.0 1 +SXC other_tor_4 C6 C1 C2 C7 180.000 20.0 1 +SXC sp2_sp3_14 C1 C2 C7 S1 -90.000 20.0 6 +SXC sp2_sp2_33 C1 C2 C3 C4 0.000 5.0 1 +SXC sp2_sp2_36 C7 C2 C3 H3 0.000 5.0 1 +SXC sp2_sp2_29 C2 C3 C4 C5 0.000 5.0 1 +SXC sp2_sp2_32 H3 C3 C4 C13 0.000 5.0 1 +SXC sp2_sp2_25 C3 C4 C5 C6 0.000 5.0 1 +SXC sp2_sp2_28 C13 C4 C5 H5 0.000 5.0 1 +SXC sp2_sp3_2 C3 C4 C13 C14 -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -404,39 +462,81 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SXC chir_01 S1 PD1 C7 C9 negativ -SXC chir_02 S2 PD1 C10 C12 negativ +SXC chir_1 P1 O3 O1 O2 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SXC plan-1 C1 0.020 -SXC plan-1 PD1 0.020 -SXC plan-1 C2 0.020 -SXC plan-1 C6 0.020 -SXC plan-1 C3 0.020 -SXC plan-1 C4 0.020 -SXC plan-1 C5 0.020 -SXC plan-1 C7 0.020 -SXC plan-1 H3 0.020 -SXC plan-1 C13 0.020 -SXC plan-1 H5 0.020 -SXC plan-1 C10 0.020 -SXC plan-2 C161 0.020 -SXC plan-2 O3 0.020 -SXC plan-2 C19 0.020 -SXC plan-2 C20 0.020 -SXC plan-2 C171 0.020 -SXC plan-2 C18 0.020 -SXC plan-2 C21 0.020 -SXC plan-2 N1 0.020 -SXC plan-2 H24 0.020 -SXC plan-2 H25 0.020 -SXC plan-2 H26 0.020 -SXC plan-2 H271 0.020 -SXC plan-3 N1 0.020 -SXC plan-3 C171 0.020 -SXC plan-3 O4 0.020 -SXC plan-3 O5 0.020 +SXC plan-1 C161 0.020 +SXC plan-1 C171 0.020 +SXC plan-1 C18 0.020 +SXC plan-1 C19 0.020 +SXC plan-1 C20 0.020 +SXC plan-1 C21 0.020 +SXC plan-1 H24 0.020 +SXC plan-1 H25 0.020 +SXC plan-1 H26 0.020 +SXC plan-1 H271 0.020 +SXC plan-1 N1 0.020 +SXC plan-1 O3 0.020 +SXC plan-2 C1 0.020 +SXC plan-2 C2 0.020 +SXC plan-2 C3 0.020 +SXC plan-2 C7 0.020 +SXC plan-3 C2 0.020 +SXC plan-3 C3 0.020 +SXC plan-3 C4 0.020 +SXC plan-3 H3 0.020 +SXC plan-4 C13 0.020 +SXC plan-4 C3 0.020 +SXC plan-4 C4 0.020 +SXC plan-4 C5 0.020 +SXC plan-5 C4 0.020 +SXC plan-5 C5 0.020 +SXC plan-5 C6 0.020 +SXC plan-5 H5 0.020 +SXC plan-6 C1 0.020 +SXC plan-6 C10 0.020 +SXC plan-6 C5 0.020 +SXC plan-6 C6 0.020 +SXC plan-7 C171 0.020 +SXC plan-7 N1 0.020 +SXC plan-7 O4 0.020 +SXC plan-7 O5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SXC ring-1 C1 NO +SXC ring-1 C2 NO +SXC ring-1 C3 NO +SXC ring-1 C4 NO +SXC ring-1 C5 NO +SXC ring-1 C6 NO +SXC ring-2 C161 YES +SXC ring-2 C171 YES +SXC ring-2 C18 YES +SXC ring-2 C19 YES +SXC ring-2 C20 YES +SXC ring-2 C21 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SXC acedrg 289 "dictionary generator" +SXC acedrg_database 12 "data source" +SXC rdkit 2019.09.1 "Chemoinformatics tool" +SXC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +SXC servalcat 0.4.62 'optimization tool' diff --git a/t/T2N.cif b/t/T2N.cif new file mode 100644 index 0000000000..722f6d1cdd --- /dev/null +++ b/t/T2N.cif @@ -0,0 +1,264 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T2N T2N t2n NON-POLYMER 1 1 '.' + +data_comp_T2N +_chem_comp.id T2N +_chem_comp.name 3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane +_chem_comp.type non-polymer +_chem_comp.formula "Fe4 O2 S2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 1 +_chem_comp.pdbx_initial_date 2020-12-14 +_chem_comp.pdbx_modified_date 2022-01-07 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 319.509 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code T2N +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 7B97 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +T2N O1 O1 O O 0 1 N N N N N N 15.325 -4.098 5.207 O1 T2N 1 +T2N O2 O2 O O 0 1 N N N N N N 14.570 -5.098 2.630 O2 T2N 2 +T2N S2 S1 S S 1 1 N N R N N N 14.911 -1.779 3.357 S2 T2N 3 +T2N S3 S2 S S 0 1 N N N N N N 11.624 -3.001 3.469 S3 T2N 4 +T2N FE1 FE1 FE FE 0 0 N N N N N N 15.393 -5.604 3.917 FE1 T2N 5 +T2N FE2 FE2 FE FE 0 0 N N N N N N 16.307 -2.706 4.808 FE2 T2N 6 +T2N FE3 FE3 FE FE 0 0 N N N N N N 13.648 -3.343 2.506 FE3 T2N 7 +T2N FE4 FE4 FE FE 0 0 N N N N N N 13.057 -1.673 4.464 FE4 T2N 8 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +T2N O1 FE1 SING N N 1 1.9 0.1 1.9 0.1 +T2N O1 FE2 SING N N 2 1.9 0.1 1.9 0.1 +T2N O2 FE1 SING N N 3 1.9 0.1 1.9 0.1 +T2N O2 FE3 SING N N 4 1.9 0.1 1.9 0.1 +T2N S2 FE2 SING N N 5 2.33 0.06 2.33 0.06 +T2N S2 FE3 SING N N 6 2.33 0.06 2.33 0.06 +T2N S2 FE4 SING N N 7 2.33 0.06 2.33 0.06 +T2N S3 FE3 SING N N 8 2.33 0.06 2.33 0.06 +T2N S3 FE4 SING N N 9 2.33 0.06 2.33 0.06 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +T2N InChI InChI 1.03 InChI=1S/4Fe.2O.2S/q;;;;;;;+1 +T2N InChIKey InChI 1.03 ZZXANUDJVNRRAL-UHFFFAOYSA-N +T2N SMILES_CANONICAL CACTVS 3.385 O1[Fe]O[Fe]2S[Fe][S@+]2[Fe]1 +T2N SMILES CACTVS 3.385 O1[Fe]O[Fe]2S[Fe][S+]2[Fe]1 +T2N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2S[Fe][S+]2[Fe]1 +T2N SMILES "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2S[Fe][S+]2[Fe]1 + +_pdbx_chem_comp_identifier.comp_id T2N +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 2.0.7 +_pdbx_chem_comp_identifier.identifier +3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +T2N 'Create component' 2020-12-14 PDBE +T2N 'Initial release' 2022-01-12 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +T2N O1 O 1.999 -0.748 1 +T2N O2 O 0.699 1.500 2 +T2N S2 S -0.599 -0.750 3 +T2N S3 S -2.100 0.748 4 +T2N FE1 Fe 1.998 0.752 5 +T2N FE2 Fe 0.701 -1.500 6 +T2N FE3 Fe -0.600 0.750 7 +T2N FE4 Fe -2.099 -0.752 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +T2N O1 FE1 SINGLE NONE 1 +T2N O1 FE2 SINGLE NONE 2 +T2N O2 FE1 SINGLE NONE 3 +T2N O2 FE3 SINGLE NONE 4 +T2N S2 FE2 SINGLE BEGINDASH 5 +T2N S2 FE3 SINGLE NONE 6 +T2N S2 FE4 SINGLE NONE 7 +T2N S3 FE3 SINGLE NONE 8 +T2N S3 FE4 SINGLE NONE 9 + +_pdbe_chem_comp_substructure.comp_id T2N +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe]2S[Fe][S@@+]2[Fe]1' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/4Fe.2O.2S/q;;;;;;;+1' +_pdbe_chem_comp_substructure.substructure_inchikeys ZZXANUDJVNRRAL-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +T2N O1 S1 1 +T2N O2 S1 1 +T2N S2 S1 1 +T2N S3 S1 1 +T2N FE1 S1 1 +T2N FE2 S1 1 +T2N FE3 S1 1 +T2N FE4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id T2N +_pdbe_chem_comp_rdkit_properties.exactmw 319.673 +_pdbe_chem_comp_rdkit_properties.amw 319.512 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 2 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 73.917 +_pdbe_chem_comp_rdkit_properties.tpsa 18.460 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.499 +_pdbe_chem_comp_rdkit_properties.CrippenMR 17.126 +_pdbe_chem_comp_rdkit_properties.chi0v 9.097 +_pdbe_chem_comp_rdkit_properties.chi1v 11.307 +_pdbe_chem_comp_rdkit_properties.chi2v 28.333 +_pdbe_chem_comp_rdkit_properties.chi3v 28.333 +_pdbe_chem_comp_rdkit_properties.chi4v 27.681 +_pdbe_chem_comp_rdkit_properties.chi0n 3.047 +_pdbe_chem_comp_rdkit_properties.chi1n 1.299 +_pdbe_chem_comp_rdkit_properties.chi2n 0.333 +_pdbe_chem_comp_rdkit_properties.chi3n 0.333 +_pdbe_chem_comp_rdkit_properties.chi4n 0.148 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.698 +_pdbe_chem_comp_rdkit_properties.kappa1 7.353 +_pdbe_chem_comp_rdkit_properties.kappa2 3.396 +_pdbe_chem_comp_rdkit_properties.kappa3 1.474 +_pdbe_chem_comp_rdkit_properties.Phi 3.121 + +_pdbe_chem_comp_external_mappings.comp_id T2N +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id T2N + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +T2N O1 1.669 0.718 -0.575 ETKDGv3 1 +T2N O2 0.616 -1.468 -1.017 ETKDGv3 2 +T2N S2 -0.764 1.091 -0.524 ETKDGv3 3 +T2N S3 -1.592 -0.819 0.486 ETKDGv3 4 +T2N FE1 2.195 -1.013 0.721 ETKDGv3 5 +T2N FE2 0.641 1.358 1.325 ETKDGv3 6 +T2N FE3 -0.585 -1.004 -0.351 ETKDGv3 7 +T2N FE4 -2.181 1.137 -0.066 ETKDGv3 8 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T2N O2 FE1 O1 109.471 5.0 +T2N S2 FE2 O1 109.471 5.0 +T2N O2 FE3 S2 109.471 5.0 +T2N O2 FE3 S3 109.471 5.0 +T2N S2 FE3 S3 109.471 5.0 +T2N S3 FE4 S2 109.471 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +T2N servalcat 0.4.62 'optimization tool' diff --git a/t/T7K.cif b/t/T7K.cif new file mode 100644 index 0000000000..56719aceba --- /dev/null +++ b/t/T7K.cif @@ -0,0 +1,470 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T7K T7K "neutral Yb(III)-caged complex" NON-POLYMER 61 32 . + +data_comp_T7K + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T7K YB YB YB YB 3.00 3.773 -30.615 55.326 +T7K C4 C4 C CH2 0 4.804 -30.108 57.998 +T7K C2 C2 C CH2 0 6.059 -32.131 54.940 +T7K C3 C3 C CH2 0 5.778 -30.880 57.099 +T7K C1 C1 C CH2 0 5.321 -32.497 53.649 +T7K C7 C7 C CH2 0 4.795 -29.093 53.314 +T7K C6 C6 C CH2 0 4.372 -27.855 55.475 +T7K C8 C8 C CH2 0 4.516 -30.364 52.492 +T7K C12 C12 C CH2 0 4.671 -33.127 56.786 +T7K C16 C16 C CH2 0 2.512 -28.131 53.804 +T7K C13 C13 C C 0 1.157 -29.825 56.913 +T7K C9 C9 C C 0 1.670 -31.625 53.141 +T7K C5 C5 C CH2 0 3.765 -28.069 56.867 +T7K C11 C11 C C 0 3.185 -33.326 56.524 +T7K O3 O3 O O 0 2.693 -34.404 56.920 +T7K N1 N1 N N30 0 4.180 -31.605 53.265 +T7K O2 O2 O OC -1 1.511 -31.293 54.334 +T7K O1 O1 O O 0 0.847 -31.440 52.219 +T7K C01 C01 C CR6 0 2.465 -26.795 53.074 +T7K C02 C02 C CR16 0 2.109 -25.627 53.739 +T7K C03 C03 C CR16 0 2.042 -24.411 53.080 +T7K C04 C04 C CR6 0 2.304 -24.343 51.724 +T7K C05 C05 C CR16 0 2.637 -25.498 51.037 +T7K C06 C06 C CR16 0 2.699 -26.709 51.707 +T7K C10 C10 C CH2 0 2.981 -32.314 52.787 +T7K C14 C14 C CH2 0 2.319 -29.830 57.903 +T7K N2 N2 N N30 0 5.225 -31.910 56.164 +T7K N3 N3 N N30 0 3.624 -29.495 57.308 +T7K N4 N4 N N30 0 3.798 -28.662 54.348 +T7K O01 O01 O OH1 0 2.222 -23.118 51.115 +T7K O4 O4 O OC -1 2.554 -32.418 55.942 +T7K O6 O6 O OC -1 1.325 -30.435 55.837 +T7K O5 O5 O O 0 0.119 -29.216 57.248 +T7K H1 H1 H H 0 5.311 -29.402 58.452 +T7K H2 H2 H H 0 4.496 -30.722 58.698 +T7K H3 H3 H H 0 6.577 -31.320 54.751 +T7K H4 H4 H H 0 6.710 -32.841 55.127 +T7K H5 H5 H H 0 6.436 -31.318 57.681 +T7K H6 H6 H H 0 6.270 -30.210 56.579 +T7K H7 H7 H H 0 5.001 -33.419 53.746 +T7K H8 H8 H H 0 5.977 -32.505 52.919 +T7K H9 H9 H H 0 4.923 -28.353 52.684 +T7K H10 H10 H H 0 5.660 -29.232 53.755 +T7K H11 H11 H H 0 5.331 -28.046 55.549 +T7K H12 H12 H H 0 4.295 -26.903 55.255 +T7K H13 H13 H H 0 5.307 -30.540 51.938 +T7K H14 H14 H H 0 3.783 -30.160 51.873 +T7K H15 H15 H H 0 5.148 -33.914 56.453 +T7K H16 H16 H H 0 4.812 -33.099 57.754 +T7K H17 H17 H H 0 2.141 -28.810 53.187 +T7K H18 H18 H H 0 1.868 -28.077 54.559 +T7K H19 H19 H H 0 2.886 -27.636 56.875 +T7K H20 H20 H H 0 4.321 -27.587 57.516 +T7K H21 H21 H H 0 1.932 -25.658 54.665 +T7K H22 H22 H H 0 1.816 -23.629 53.555 +T7K H23 H23 H H 0 2.817 -25.461 50.113 +T7K H24 H24 H H 0 2.932 -27.488 51.228 +T7K H25 H25 H H 0 3.032 -32.414 51.814 +T7K H26 H26 H H 0 2.952 -33.214 53.168 +T7K H27 H27 H H 0 2.358 -30.721 58.306 +T7K H28 H28 H H 0 2.122 -29.195 58.622 +T7K H29 H29 H H 0 2.395 -23.142 50.273 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T7K C4 C(CHHN)(NCC)(H)2 +T7K C2 C(CHHN)(NCC)(H)2 +T7K C3 C(CHHN)(NCC)(H)2 +T7K C1 C(CHHN)(NCC)(H)2 +T7K C7 C(CHHN)(NCC)(H)2 +T7K C6 C(CHHN)(NCC)(H)2 +T7K C8 C(CHHN)(NCC)(H)2 +T7K C12 C(COO)(NCC)(H)2 +T7K C16 C(C[6a]C[6a]2)(NCC)(H)2 +T7K C13 C(CHHN)(O)2 +T7K C9 C(CHHN)(O)2 +T7K C5 C(CHHN)(NCC)(H)2 +T7K C11 C(CHHN)(O)2 +T7K O3 O(CCO) +T7K N1 N(CCHH)3 +T7K O2 O(CCO) +T7K O1 O(CCO) +T7K C01 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +T7K C02 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +T7K C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +T7K C04 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,2|H<1>} +T7K C05 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +T7K C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +T7K C10 C(COO)(NCC)(H)2 +T7K C14 C(COO)(NCC)(H)2 +T7K N2 N(CCHH)3 +T7K N3 N(CCHH)3 +T7K N4 N(CC[6a]HH)(CCHH)2 +T7K O01 O(C[6a]C[6a]2)(H) +T7K O4 O(CCO) +T7K O6 O(CCO) +T7K O5 O(CCO) +T7K H1 H(CCHN) +T7K H2 H(CCHN) +T7K H3 H(CCHN) +T7K H4 H(CCHN) +T7K H5 H(CCHN) +T7K H6 H(CCHN) +T7K H7 H(CCHN) +T7K H8 H(CCHN) +T7K H9 H(CCHN) +T7K H10 H(CCHN) +T7K H11 H(CCHN) +T7K H12 H(CCHN) +T7K H13 H(CCHN) +T7K H14 H(CCHN) +T7K H15 H(CCHN) +T7K H16 H(CCHN) +T7K H17 H(CC[6a]HN) +T7K H18 H(CC[6a]HN) +T7K H19 H(CCHN) +T7K H20 H(CCHN) +T7K H21 H(C[6a]C[6a]2) +T7K H22 H(C[6a]C[6a]2) +T7K H23 H(C[6a]C[6a]2) +T7K H24 H(C[6a]C[6a]2) +T7K H25 H(CCHN) +T7K H26 H(CCHN) +T7K H27 H(CCHN) +T7K H28 H(CCHN) +T7K H29 H(OC[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T7K YB N2 SING n 2.58 0.2 2.58 0.2 +T7K N1 YB SING n 2.58 0.2 2.58 0.2 +T7K YB N3 SING n 2.58 0.2 2.58 0.2 +T7K N4 YB SING n 2.58 0.2 2.58 0.2 +T7K YB O2 SING n 2.53 0.2 2.53 0.2 +T7K YB O4 SING n 2.53 0.2 2.53 0.2 +T7K YB O6 SING n 2.53 0.2 2.53 0.2 +T7K C4 C3 SINGLE n 1.515 0.0200 1.515 0.0200 +T7K C4 N3 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C2 C1 SINGLE n 1.515 0.0200 1.515 0.0200 +T7K C2 N2 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C3 N2 SINGLE n 1.473 0.0126 1.473 0.0126 +T7K C1 N1 SINGLE n 1.473 0.0126 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+T7K N3 C4 H1 109.141 1.50 +T7K N3 C4 H2 109.141 1.50 +T7K H1 C4 H2 107.919 1.50 +T7K C1 C2 N2 112.692 3.00 +T7K C1 C2 H3 108.959 1.50 +T7K C1 C2 H4 108.959 1.50 +T7K N2 C2 H3 109.141 1.50 +T7K N2 C2 H4 109.141 1.50 +T7K H3 C2 H4 107.919 1.50 +T7K C4 C3 N2 112.692 3.00 +T7K C4 C3 H5 108.959 1.50 +T7K C4 C3 H6 108.959 1.50 +T7K N2 C3 H5 109.141 1.50 +T7K N2 C3 H6 109.141 1.50 +T7K H5 C3 H6 107.919 1.50 +T7K C2 C1 N1 112.692 3.00 +T7K C2 C1 H7 108.959 1.50 +T7K C2 C1 H8 108.959 1.50 +T7K N1 C1 H7 109.141 1.50 +T7K N1 C1 H8 109.141 1.50 +T7K H7 C1 H8 107.919 1.50 +T7K C8 C7 N4 113.357 3.00 +T7K C8 C7 H9 108.959 1.50 +T7K C8 C7 H10 108.959 1.50 +T7K N4 C7 H9 109.020 1.50 +T7K N4 C7 H10 109.020 1.50 +T7K H9 C7 H10 107.919 1.50 +T7K C5 C6 N4 113.357 3.00 +T7K C5 C6 H11 108.959 1.50 +T7K C5 C6 H12 108.959 1.50 +T7K N4 C6 H11 109.020 1.50 +T7K N4 C6 H12 109.020 1.50 +T7K H11 C6 H12 107.919 1.50 +T7K C7 C8 N1 112.692 3.00 +T7K C7 C8 H13 108.959 1.50 +T7K C7 C8 H14 108.959 1.50 +T7K N1 C8 H13 109.141 1.50 +T7K N1 C8 H14 109.141 1.50 +T7K H13 C8 H14 107.919 1.50 +T7K C11 C12 N2 113.086 1.50 +T7K C11 C12 H15 108.753 1.50 +T7K C11 C12 H16 108.753 1.50 +T7K N2 C12 H15 108.858 1.50 +T7K N2 C12 H16 108.858 1.50 +T7K H15 C12 H16 107.736 1.69 +T7K C01 C16 N4 113.238 2.75 +T7K C01 C16 H17 108.995 1.50 +T7K C01 C16 H18 108.995 1.50 +T7K N4 C16 H17 108.917 1.50 +T7K N4 C16 H18 108.917 1.50 +T7K H17 C16 H18 107.886 1.50 +T7K C14 C13 O6 117.195 2.24 +T7K C14 C13 O5 117.195 2.24 +T7K O6 C13 O5 125.611 1.50 +T7K O2 C9 O1 125.611 1.50 +T7K O2 C9 C10 117.195 2.24 +T7K O1 C9 C10 117.195 2.24 +T7K C6 C5 N3 112.692 3.00 +T7K C6 C5 H19 108.959 1.50 +T7K C6 C5 H20 108.959 1.50 +T7K N3 C5 H19 109.141 1.50 +T7K N3 C5 H20 109.141 1.50 +T7K H19 C5 H20 107.919 1.50 +T7K C12 C11 O3 117.195 2.24 +T7K C12 C11 O4 117.195 2.24 +T7K O3 C11 O4 125.611 1.50 +T7K C1 N1 C8 113.009 3.00 +T7K C1 N1 C10 112.224 3.00 +T7K C8 N1 C10 112.224 3.00 +T7K C16 C01 C02 120.830 1.50 +T7K C16 C01 C06 120.830 1.50 +T7K C02 C01 C06 118.340 1.50 +T7K C01 C02 C03 121.331 1.50 +T7K C01 C02 H21 119.457 1.50 +T7K C03 C02 H21 119.212 1.50 +T7K C02 C03 C04 119.732 1.50 +T7K C02 C03 H22 120.208 1.50 +T7K C04 C03 H22 120.060 1.50 +T7K C03 C04 C05 119.535 1.50 +T7K C03 C04 O01 120.233 3.00 +T7K C05 C04 O01 120.233 3.00 +T7K C04 C05 C06 119.732 1.50 +T7K C04 C05 H23 120.060 1.50 +T7K C06 C05 H23 120.208 1.50 +T7K C01 C06 C05 121.331 1.50 +T7K C01 C06 H24 119.457 1.50 +T7K C05 C06 H24 119.212 1.50 +T7K C9 C10 N1 113.086 1.50 +T7K C9 C10 H25 108.753 1.50 +T7K C9 C10 H26 108.753 1.50 +T7K N1 C10 H25 108.858 1.50 +T7K N1 C10 H26 108.858 1.50 +T7K H25 C10 H26 107.736 1.69 +T7K C13 C14 N3 113.086 1.50 +T7K C13 C14 H27 108.753 1.50 +T7K C13 C14 H28 108.753 1.50 +T7K N3 C14 H27 108.858 1.50 +T7K N3 C14 H28 108.858 1.50 +T7K H27 C14 H28 107.736 1.69 +T7K C2 N2 C3 113.009 3.00 +T7K C2 N2 C12 112.224 3.00 +T7K C3 N2 C12 112.224 3.00 +T7K C4 N3 C5 113.009 3.00 +T7K C4 N3 C14 112.224 3.00 +T7K C5 N3 C14 112.224 3.00 +T7K C7 N4 C6 111.685 3.00 +T7K C7 N4 C16 110.852 1.89 +T7K C6 N4 C16 110.852 1.89 +T7K C04 O01 H29 109.970 3.00 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T7K sp3_sp3_1 N2 C3 C4 N3 180.000 10.0 3 +T7K sp3_sp3_11 C3 C4 N3 C5 -60.000 10.0 3 +T7K sp2_sp3_20 O2 C9 C10 N1 120.000 20.0 6 +T7K sp3_sp3_91 C6 C5 N3 C4 180.000 10.0 3 +T7K sp3_sp3_98 C9 C10 N1 C1 -60.000 10.0 3 +T7K const_sp2_sp2_1 C06 C01 C02 C03 0.000 0.0 1 +T7K const_sp2_sp2_4 C16 C01 C02 H21 0.000 0.0 1 +T7K const_21 C02 C01 C06 C05 0.000 0.0 1 +T7K const_24 C16 C01 C06 H24 0.000 0.0 1 +T7K const_sp2_sp2_5 C01 C02 C03 C04 0.000 0.0 1 +T7K const_sp2_sp2_8 H21 C02 C03 H22 0.000 0.0 1 +T7K const_sp2_sp2_9 C02 C03 C04 C05 0.000 0.0 1 +T7K const_12 H22 C03 C04 O01 0.000 0.0 1 +T7K sp3_sp3_26 C1 C2 N2 C3 -60.000 10.0 3 +T7K sp3_sp3_16 N1 C1 C2 N2 180.000 10.0 3 +T7K const_13 C03 C04 C05 C06 0.000 0.0 1 +T7K const_16 O01 C04 C05 H23 0.000 0.0 1 +T7K sp2_sp2_25 C03 C04 O01 H29 180.000 5.0 2 +T7K const_17 C04 C05 C06 C01 0.000 0.0 1 +T7K const_20 H23 C05 C06 H24 0.000 0.0 1 +T7K sp3_sp3_104 C13 C14 N3 C4 -60.000 10.0 3 +T7K sp3_sp3_31 C4 C3 N2 C2 180.000 10.0 3 +T7K sp3_sp3_38 C2 C1 N1 C8 -60.000 10.0 3 +T7K sp3_sp3_53 C8 C7 N4 C6 -60.000 10.0 3 +T7K sp3_sp3_43 N4 C7 C8 N1 180.000 10.0 3 +T7K sp3_sp3_58 N3 C5 C6 N4 180.000 10.0 3 +T7K sp3_sp3_67 C5 C6 N4 C7 180.000 10.0 3 +T7K sp3_sp3_73 C7 C8 N1 C1 180.000 10.0 3 +T7K sp2_sp3_2 O3 C11 C12 N2 120.000 20.0 6 +T7K sp3_sp3_80 C11 C12 N2 C2 -60.000 10.0 3 +T7K sp2_sp3_8 C02 C01 C16 N4 -90.000 20.0 6 +T7K sp3_sp3_86 C01 C16 N4 C7 -60.000 10.0 3 +T7K sp2_sp3_14 O6 C13 C14 N3 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +T7K chir_1 N1 C10 C1 C8 both +T7K chir_2 N2 C12 C2 C3 both +T7K chir_3 N3 C14 C4 C5 both +T7K chir_4 N4 C7 C6 C16 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T7K plan-1 C01 0.020 +T7K plan-1 C02 0.020 +T7K plan-1 C03 0.020 +T7K plan-1 C04 0.020 +T7K plan-1 C05 0.020 +T7K plan-1 C06 0.020 +T7K plan-1 C16 0.020 +T7K plan-1 H21 0.020 +T7K plan-1 H22 0.020 +T7K plan-1 H23 0.020 +T7K plan-1 H24 0.020 +T7K plan-1 O01 0.020 +T7K plan-2 C13 0.020 +T7K plan-2 C14 0.020 +T7K plan-2 O5 0.020 +T7K plan-2 O6 0.020 +T7K plan-3 C10 0.020 +T7K plan-3 C9 0.020 +T7K plan-3 O1 0.020 +T7K plan-3 O2 0.020 +T7K plan-4 C11 0.020 +T7K plan-4 C12 0.020 +T7K plan-4 O3 0.020 +T7K plan-4 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T7K ring-1 C01 YES +T7K ring-1 C02 YES +T7K ring-1 C03 YES +T7K ring-1 C04 YES +T7K ring-1 C05 YES +T7K ring-1 C06 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T7K acedrg 290 "dictionary generator" +T7K acedrg_database 12 "data source" +T7K rdkit 2019.09.1 "Chemoinformatics tool" +T7K servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +T7K servalcat 0.4.62 'optimization tool' diff --git a/t/T7R.cif b/t/T7R.cif new file mode 100644 index 0000000000..bba87e9cdc --- /dev/null +++ b/t/T7R.cif @@ -0,0 +1,622 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T7R T7R "tungsten cofactor" NON-POLYMER 70 50 . + +data_comp_T7R + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T7R W1 W1 W W 8.00 139.351 109.944 91.898 +T7R C1 C1 C CH2 0 143.679 109.810 94.860 +T7R C2 C2 C CH1 0 140.301 114.347 91.526 +T7R C3 C3 C CR66 0 142.537 115.441 91.287 +T7R C4 C4 C CH1 0 143.069 108.571 94.203 +T7R C5 C5 C CR6 0 143.889 115.437 90.783 +T7R C6 C6 C CR6 0 141.688 108.790 93.604 +T7R O2 O2 O O -2 139.746 108.987 90.512 +T7R O3 O3 O O -2 137.680 109.875 91.457 +T7R O4 O4 O O2 0 140.205 114.973 93.921 +T7R O5 O5 O O 0 142.684 113.334 97.835 +T7R O6 O6 O OP -1 140.938 114.762 98.971 +T7R C10 C10 C CH1 0 140.703 106.993 95.076 +T7R C14 C14 C CR66 0 140.496 107.017 97.565 +T7R C15 C15 C CR6 0 139.777 107.381 98.762 +T7R C19 C19 C CR6 0 141.340 105.970 99.950 +T7R C24 C24 C CR66 0 141.612 106.163 97.668 +T7R C28 C28 C CH1 0 142.161 106.486 95.283 +T7R C8 C8 C CR6 0 140.633 108.027 93.953 +T7R N12 N12 N NR16 0 140.136 107.516 96.320 +T7R N17 N17 N NR16 0 140.258 106.805 99.933 +T7R N20 N20 N NH2 0 141.724 105.473 101.123 +T7R N23 N23 N NRD6 0 142.015 105.632 98.848 +T7R N25 N25 N NR16 0 142.316 105.802 96.560 +T7R O16 O16 O O 0 138.798 108.120 98.805 +T7R O29 O29 O O2 0 143.102 107.574 95.245 +T7R O31 O31 O O 0 145.556 111.611 96.577 +T7R O32 O32 O OP -1 147.436 110.162 95.714 +T7R O33 O33 O OP -1 146.118 111.595 94.103 +T7R O34 O34 O O2 0 145.069 109.563 95.183 +T7R P30 P30 P P 0 146.093 110.803 95.404 +T7R S7 S7 S S1 -1 141.428 109.963 92.430 +T7R S9 S9 S S1 -1 139.186 108.190 93.126 +T7R C11 C11 C CH2 0 140.714 113.242 95.421 +T7R C41 C41 C CH1 0 139.705 113.696 94.369 +T7R C61 C61 C CR6 0 139.496 112.688 93.251 +T7R C7 C7 C CR6 0 144.012 117.736 91.522 +T7R C9 C9 C CR66 0 142.035 116.608 91.897 +T7R C27 C27 C CH1 0 139.968 115.444 92.582 +T7R C81 C81 C CR6 0 139.807 112.969 91.971 +T7R N1 N1 N NR16 0 141.730 114.314 91.213 +T7R N2 N2 N NR16 0 144.574 116.639 90.931 +T7R N3 N3 N NH2 0 144.752 118.837 91.619 +T7R N4 N4 N NRD6 0 142.763 117.747 91.996 +T7R N5 N5 N NR16 0 140.765 116.647 92.386 +T7R O1 O1 O O 0 144.441 114.485 90.240 +T7R O7 O7 O OP -1 140.409 112.360 98.392 +T7R O8 O8 O O2 0 140.636 114.108 96.578 +T7R P1 P1 P P 0 141.198 113.607 98.017 +T7R S71 S71 S S1 -1 138.823 111.184 93.568 +T7R S91 S91 S S1 -1 139.634 111.775 90.810 +T7R H1 H1 H H 0 143.175 110.024 95.676 +T7R H2 H2 H H 0 143.608 110.574 94.249 +T7R H3 H3 H H 0 139.813 114.591 90.698 +T7R H4 H4 H H 0 143.669 108.286 93.463 +T7R H8 H8 H H 0 140.164 106.207 94.802 +T7R H10 H10 H H 0 142.385 105.844 94.564 +T7R H11 H11 H H 0 139.515 108.124 96.287 +T7R H13 H13 H H 0 139.848 106.990 100.690 +T7R H14 H14 H H 0 142.415 104.933 101.168 +T7R H15 H15 H H 0 141.293 105.682 101.859 +T7R H5 H5 H H 0 142.927 105.168 96.638 +T7R H19 H19 H H 0 141.617 113.271 95.037 +T7R H20 H20 H H 0 140.523 112.315 95.681 +T7R H21 H21 H H 0 138.827 113.830 94.816 +T7R H23 H23 H H 0 139.014 115.694 92.496 +T7R H25 H25 H H 0 142.089 113.575 90.923 +T7R H26 H26 H H 0 145.400 116.689 90.633 +T7R H27 H27 H H 0 144.421 119.560 91.993 +T7R H28 H28 H H 0 145.575 118.851 91.313 +T7R H29 H29 H H 0 140.439 117.427 92.646 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T7R C1 C(C[6]C[6]O[6]H)(OP)(H)2 +T7R C2 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +T7R C3 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +T7R C4 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +T7R C5 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +T7R C6 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +T7R O2 O +T7R O3 O +T7R O4 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +T7R O5 O(PO3) +T7R O6 O(PO3) +T7R C10 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +T7R C14 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +T7R C15 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +T7R C19 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +T7R C24 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +T7R C28 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +T7R C8 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +T7R N12 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +T7R N17 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +T7R N20 N(C[6a]N[6a]2)(H)2 +T7R N23 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +T7R N25 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +T7R O16 O(C[6a]C[6,6a]N[6a]) +T7R O29 O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +T7R O31 O(PO3) +T7R O32 O(PO3) +T7R O33 O(PO3) +T7R O34 O(CC[6]HH)(PO3) +T7R P30 P(OC)(O)3 +T7R S7 S(C[6]C[6]2) +T7R S9 S(C[6]C[6,6]C[6]) +T7R C11 C(C[6]C[6]O[6]H)(OP)(H)2 +T7R C41 C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +T7R C61 C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +T7R C7 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +T7R C9 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +T7R C27 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +T7R C81 C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +T7R N1 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +T7R N2 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +T7R N3 N(C[6a]N[6a]2)(H)2 +T7R N4 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +T7R N5 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +T7R O1 O(C[6a]C[6,6a]N[6a]) +T7R O7 O(PO3) +T7R O8 O(CC[6]HH)(PO3) +T7R P1 P(OC)(O)3 +T7R S71 S(C[6]C[6]2) +T7R S91 S(C[6]C[6,6]C[6]) +T7R H1 H(CC[6]HO) +T7R H2 H(CC[6]HO) +T7R H3 H(C[6,6]C[6,6]C[6]N[6]) +T7R H4 H(C[6]C[6]O[6]C) +T7R H8 H(C[6,6]C[6,6]C[6]N[6]) +T7R H10 H(C[6,6]C[6,6]N[6]O[6]) +T7R H11 H(N[6]C[6,6a]C[6,6]) +T7R H13 H(N[6a]C[6a]2) +T7R H14 H(NC[6a]H) +T7R H15 H(NC[6a]H) +T7R H5 H(N[6]C[6,6a]C[6,6]) +T7R H19 H(CC[6]HO) +T7R H20 H(CC[6]HO) +T7R H21 H(C[6]C[6]O[6]C) +T7R H23 H(C[6,6]C[6,6]N[6]O[6]) +T7R H25 H(N[6]C[6,6a]C[6,6]) +T7R H26 H(N[6a]C[6a]2) +T7R H27 H(NC[6a]H) +T7R H28 H(NC[6a]H) +T7R H29 H(N[6]C[6,6a]C[6,6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T7R O2 W1 DOUB n 1.73 0.03 1.73 0.03 +T7R O3 W1 DOUB n 1.73 0.03 1.73 0.03 +T7R W1 S91 SING n 2.15 0.03 2.15 0.03 +T7R W1 S7 SING n 2.15 0.03 2.15 0.03 +T7R W1 S71 SING n 2.15 0.03 2.15 0.03 +T7R W1 S9 SING n 2.15 0.03 2.15 0.03 +T7R C1 C4 SINGLE n 1.520 0.0171 1.520 0.0171 +T7R C1 O34 SINGLE n 1.443 0.0200 1.443 0.0200 +T7R C2 C27 SINGLE n 1.539 0.0166 1.539 0.0166 +T7R C2 C81 SINGLE n 1.508 0.0200 1.508 0.0200 +T7R C2 N1 SINGLE n 1.458 0.0103 1.458 0.0103 +T7R C3 C5 SINGLE y 1.447 0.0200 1.447 0.0200 +T7R C3 C9 DOUBLE y 1.409 0.0193 1.409 0.0193 +T7R C3 N1 SINGLE n 1.374 0.0200 1.374 0.0200 +T7R C4 C6 SINGLE n 1.513 0.0100 1.513 0.0100 +T7R C4 O29 SINGLE n 1.434 0.0121 1.434 0.0121 +T7R C5 N2 SINGLE y 1.391 0.0100 1.391 0.0100 +T7R C5 O1 DOUBLE n 1.227 0.0196 1.227 0.0196 +T7R C6 C8 DOUBLE n 1.324 0.0200 1.324 0.0200 +T7R C6 S7 SINGLE n 1.672 0.0199 1.672 0.0199 +T7R O4 C41 SINGLE n 1.434 0.0121 1.434 0.0121 +T7R O4 C27 SINGLE n 1.435 0.0100 1.435 0.0100 +T7R O5 P1 DOUBLE n 1.521 0.0200 1.521 0.0200 +T7R O6 P1 SINGLE n 1.521 0.0200 1.521 0.0200 +T7R C10 C28 SINGLE n 1.539 0.0166 1.539 0.0166 +T7R C10 C8 SINGLE n 1.508 0.0200 1.508 0.0200 +T7R C10 N12 SINGLE n 1.458 0.0103 1.458 0.0103 +T7R C14 C15 SINGLE y 1.447 0.0200 1.447 0.0200 +T7R C14 C24 DOUBLE y 1.409 0.0193 1.409 0.0193 +T7R C14 N12 SINGLE n 1.374 0.0200 1.374 0.0200 +T7R C15 N17 SINGLE y 1.391 0.0100 1.391 0.0100 +T7R C15 O16 DOUBLE n 1.227 0.0196 1.227 0.0196 +T7R C19 N17 SINGLE y 1.364 0.0100 1.364 0.0100 +T7R C19 N20 SINGLE n 1.326 0.0123 1.326 0.0123 +T7R C19 N23 DOUBLE y 1.333 0.0117 1.333 0.0117 +T7R C24 N23 SINGLE y 1.355 0.0100 1.355 0.0100 +T7R C24 N25 SINGLE n 1.357 0.0100 1.357 0.0100 +T7R C28 N25 SINGLE n 1.443 0.0170 1.443 0.0170 +T7R C28 O29 SINGLE n 1.435 0.0100 1.435 0.0100 +T7R C8 S9 SINGLE n 1.672 0.0199 1.672 0.0199 +T7R O31 P30 DOUBLE n 1.521 0.0200 1.521 0.0200 +T7R O32 P30 SINGLE n 1.521 0.0200 1.521 0.0200 +T7R O33 P30 SINGLE n 1.521 0.0200 1.521 0.0200 +T7R O34 P30 SINGLE n 1.620 0.0143 1.620 0.0143 +T7R C11 C41 SINGLE n 1.520 0.0171 1.520 0.0171 +T7R C11 O8 SINGLE n 1.443 0.0200 1.443 0.0200 +T7R C41 C61 SINGLE n 1.513 0.0100 1.513 0.0100 +T7R C61 C81 DOUBLE n 1.324 0.0200 1.324 0.0200 +T7R C61 S71 SINGLE n 1.672 0.0199 1.672 0.0199 +T7R C7 N2 SINGLE y 1.364 0.0100 1.364 0.0100 +T7R C7 N3 SINGLE n 1.326 0.0123 1.326 0.0123 +T7R C7 N4 DOUBLE y 1.333 0.0117 1.333 0.0117 +T7R C9 N4 SINGLE y 1.355 0.0100 1.355 0.0100 +T7R C9 N5 SINGLE n 1.357 0.0100 1.357 0.0100 +T7R C27 N5 SINGLE n 1.443 0.0170 1.443 0.0170 +T7R C81 S91 SINGLE n 1.672 0.0199 1.672 0.0199 +T7R O7 P1 SINGLE n 1.521 0.0200 1.521 0.0200 +T7R O8 P1 SINGLE n 1.620 0.0143 1.620 0.0143 +T7R C1 H1 SINGLE n 1.092 0.0100 0.982 0.0167 +T7R C1 H2 SINGLE n 1.092 0.0100 0.982 0.0167 +T7R C2 H3 SINGLE n 1.092 0.0100 0.991 0.0141 +T7R C4 H4 SINGLE n 1.092 0.0100 0.994 0.0111 +T7R C10 H8 SINGLE n 1.092 0.0100 0.991 0.0141 +T7R C28 H10 SINGLE n 1.092 0.0100 0.989 0.0184 +T7R N12 H11 SINGLE n 1.013 0.0120 0.870 0.0100 +T7R N17 H13 SINGLE n 1.013 0.0120 0.880 0.0100 +T7R N20 H14 SINGLE n 1.013 0.0120 0.877 0.0200 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3.00 +T7R C27 C2 N1 109.290 3.00 +T7R C27 C2 H3 107.403 2.37 +T7R C81 C2 N1 110.830 2.93 +T7R C81 C2 H3 108.812 2.80 +T7R N1 C2 H3 108.197 1.50 +T7R C5 C3 C9 119.452 1.50 +T7R C5 C3 N1 120.469 2.04 +T7R C9 C3 N1 120.079 3.00 +T7R C1 C4 C6 109.982 3.00 +T7R C1 C4 O29 107.470 3.00 +T7R C1 C4 H4 107.605 3.00 +T7R C6 C4 O29 110.824 3.00 +T7R C6 C4 H4 106.671 3.00 +T7R O29 C4 H4 108.723 2.29 +T7R C3 C5 N2 115.585 3.00 +T7R C3 C5 O1 125.190 1.50 +T7R N2 C5 O1 119.225 2.84 +T7R C4 C6 C8 120.739 1.50 +T7R C4 C6 S7 118.907 3.00 +T7R C8 C6 S7 120.354 3.00 +T7R C41 O4 C27 112.920 3.00 +T7R C28 C10 C8 109.988 3.00 +T7R C28 C10 N12 109.290 3.00 +T7R C28 C10 H8 107.403 2.37 +T7R C8 C10 N12 110.830 2.93 +T7R C8 C10 H8 108.812 2.80 +T7R N12 C10 H8 108.197 1.50 +T7R C15 C14 C24 119.452 1.50 +T7R C15 C14 N12 120.469 2.04 +T7R C24 C14 N12 120.079 3.00 +T7R C14 C15 N17 115.585 3.00 +T7R C14 C15 O16 125.190 1.50 +T7R N17 C15 O16 119.225 2.84 +T7R N17 C19 N20 117.553 1.50 +T7R N17 C19 N23 122.858 1.50 +T7R N20 C19 N23 119.589 1.50 +T7R C14 C24 N23 122.549 1.50 +T7R C14 C24 N25 121.298 1.50 +T7R N23 C24 N25 116.153 1.66 +T7R C10 C28 N25 109.290 3.00 +T7R C10 C28 O29 109.978 2.58 +T7R C10 C28 H10 109.192 1.50 +T7R N25 C28 O29 110.427 3.00 +T7R N25 C28 H10 108.160 1.50 +T7R O29 C28 H10 108.977 1.50 +T7R C6 C8 C10 120.677 1.50 +T7R C6 C8 S9 120.385 3.00 +T7R C10 C8 S9 118.938 3.00 +T7R C10 N12 C14 120.174 3.00 +T7R C10 N12 H11 120.010 1.50 +T7R C14 N12 H11 119.816 3.00 +T7R C15 N17 C19 122.251 1.50 +T7R C15 N17 H13 118.757 1.50 +T7R C19 N17 H13 118.992 1.50 +T7R C19 N20 H14 120.016 1.50 +T7R C19 N20 H15 120.016 1.50 +T7R H14 N20 H15 119.969 3.00 +T7R C19 N23 C24 117.305 1.50 +T7R C24 N25 C28 121.564 1.50 +T7R C24 N25 H5 118.401 1.50 +T7R C28 N25 H5 120.035 2.02 +T7R C4 O29 C28 112.920 3.00 +T7R C1 O34 P30 119.085 2.00 +T7R O31 P30 O32 112.951 3.00 +T7R O31 P30 O33 112.951 3.00 +T7R O31 P30 O34 105.737 3.00 +T7R O32 P30 O33 112.951 3.00 +T7R O32 P30 O34 105.737 3.00 +T7R O33 P30 O34 105.737 3.00 +T7R C41 C11 O8 110.226 3.00 +T7R C41 C11 H19 109.325 1.50 +T7R C41 C11 H20 109.325 1.50 +T7R O8 C11 H19 110.257 1.50 +T7R O8 C11 H20 110.257 1.50 +T7R H19 C11 H20 108.245 1.50 +T7R O4 C41 C11 107.470 3.00 +T7R O4 C41 C61 110.824 3.00 +T7R O4 C41 H21 108.723 2.29 +T7R C11 C41 C61 109.982 3.00 +T7R C11 C41 H21 107.605 3.00 +T7R C61 C41 H21 106.671 3.00 +T7R C41 C61 C81 120.739 1.50 +T7R C41 C61 S71 118.907 3.00 +T7R C81 C61 S71 120.354 3.00 +T7R N2 C7 N3 117.553 1.50 +T7R N2 C7 N4 122.858 1.50 +T7R N3 C7 N4 119.589 1.50 +T7R C3 C9 N4 122.549 1.50 +T7R C3 C9 N5 121.298 1.50 +T7R N4 C9 N5 116.153 1.66 +T7R C2 C27 O4 109.978 2.58 +T7R C2 C27 N5 109.290 3.00 +T7R C2 C27 H23 109.192 1.50 +T7R O4 C27 N5 110.427 3.00 +T7R O4 C27 H23 108.977 1.50 +T7R N5 C27 H23 108.160 1.50 +T7R C2 C81 C61 120.677 1.50 +T7R C2 C81 S91 118.938 3.00 +T7R C61 C81 S91 120.385 3.00 +T7R C2 N1 C3 120.174 3.00 +T7R C2 N1 H25 120.010 1.50 +T7R C3 N1 H25 119.816 3.00 +T7R C5 N2 C7 122.251 1.50 +T7R C5 N2 H26 118.757 1.50 +T7R C7 N2 H26 118.992 1.50 +T7R C7 N3 H27 120.016 1.50 +T7R C7 N3 H28 120.016 1.50 +T7R H27 N3 H28 119.969 3.00 +T7R C7 N4 C9 117.305 1.50 +T7R C9 N5 C27 121.564 1.50 +T7R C9 N5 H29 118.401 1.50 +T7R C27 N5 H29 120.035 2.02 +T7R C11 O8 P1 119.085 2.00 +T7R O5 P1 O6 112.951 3.00 +T7R O5 P1 O7 112.951 3.00 +T7R O5 P1 O8 105.737 3.00 +T7R O6 P1 O7 112.951 3.00 +T7R O6 P1 O8 105.737 3.00 +T7R O7 P1 O8 105.737 3.00 +T7R O2 W1 S91 90.0 5.0 +T7R O2 W1 O3 90.0 5.0 +T7R O2 W1 S7 90.0 5.0 +T7R O2 W1 S9 90.0 5.0 +T7R O2 W1 S71 180.0 5.0 +T7R S91 W1 O3 90.0 5.0 +T7R S91 W1 S7 90.0 5.0 +T7R S91 W1 S9 180.0 5.0 +T7R S91 W1 S71 90.0 5.0 +T7R O3 W1 S7 180.0 5.0 +T7R O3 W1 S9 90.0 5.0 +T7R O3 W1 S71 90.0 5.0 +T7R S7 W1 S9 90.0 5.0 +T7R S7 W1 S71 90.0 5.0 +T7R S9 W1 S71 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T7R sp3_sp3_37 C4 C1 O34 P30 180.000 10.0 3 +T7R sp3_sp3_28 O34 C1 C4 C6 180.000 10.0 3 +T7R sp3_sp3_2 C8 C10 C28 N25 180.000 10.0 3 +T7R sp2_sp3_16 S9 C8 C10 C28 180.000 20.0 6 +T7R sp2_sp3_43 C14 N12 C10 C28 0.000 20.0 6 +T7R const_17 C24 C14 C15 N17 0.000 0.0 1 +T7R const_20 N12 C14 C15 O16 0.000 0.0 1 +T7R const_sp2_sp2_5 C15 C14 C24 N23 0.000 0.0 1 +T7R const_sp2_sp2_8 N12 C14 C24 N25 0.000 0.0 1 +T7R sp2_sp2_9 C24 C14 N12 C10 0.000 5.0 1 +T7R sp2_sp2_12 C15 C14 N12 H11 0.000 5.0 1 +T7R const_21 C14 C15 N17 C19 0.000 0.0 1 +T7R const_24 O16 C15 N17 H13 0.000 0.0 1 +T7R const_25 N23 C19 N17 C15 0.000 0.0 1 +T7R const_28 N20 C19 N17 H13 0.000 0.0 1 +T7R sp2_sp2_65 N17 C19 N20 H14 180.000 5.0 2 +T7R sp2_sp2_68 N23 C19 N20 H15 180.000 5.0 2 +T7R const_29 N17 C19 N23 C24 0.000 0.0 1 +T7R const_31 C14 C24 N23 C19 0.000 0.0 1 +T7R sp2_sp2_1 C14 C24 N25 C28 0.000 5.0 1 +T7R sp2_sp2_4 N23 C24 N25 H5 0.000 5.0 1 +T7R sp2_sp3_1 C24 N25 C28 C10 0.000 20.0 6 +T7R sp3_sp3_10 C10 C28 O29 C4 60.000 10.0 3 +T7R sp3_sp3_13 C81 C2 C27 O4 60.000 10.0 3 +T7R sp2_sp3_34 S91 C81 C2 C27 180.000 20.0 6 +T7R sp2_sp3_37 C3 N1 C2 C27 0.000 20.0 6 +T7R sp3_sp3_45 C1 O34 P30 O31 60.000 10.0 3 +T7R const_37 C5 C3 C9 N4 0.000 0.0 1 +T7R const_40 N1 C3 C9 N5 0.000 0.0 1 +T7R sp2_sp2_41 C9 C3 N1 C2 0.000 5.0 1 +T7R sp2_sp2_44 C5 C3 N1 H25 0.000 5.0 1 +T7R const_49 C9 C3 C5 N2 0.000 0.0 1 +T7R const_52 N1 C3 C5 O1 0.000 0.0 1 +T7R sp3_sp3_46 O8 C11 C41 O4 180.000 10.0 3 +T7R sp3_sp3_55 C41 C11 O8 P1 180.000 10.0 3 +T7R sp2_sp3_29 S71 C61 C41 C11 -60.000 20.0 6 +T7R sp2_sp2_45 C41 C61 C81 C2 0.000 5.0 1 +T7R sp2_sp2_48 S71 C61 C81 S91 0.000 5.0 1 +T7R const_57 N4 C7 N2 C5 0.000 0.0 1 +T7R const_60 N3 C7 N2 H26 0.000 0.0 1 +T7R sp2_sp2_69 N2 C7 N3 H27 180.000 5.0 2 +T7R sp2_sp2_72 N4 C7 N3 H28 180.000 5.0 2 +T7R const_61 N2 C7 N4 C9 0.000 0.0 1 +T7R const_63 C3 C9 N4 C7 0.000 0.0 1 +T7R sp2_sp2_33 C3 C9 N5 C27 0.000 5.0 1 +T7R sp2_sp2_36 N4 C9 N5 H29 0.000 5.0 1 +T7R sp2_sp3_19 C9 N5 C27 C2 0.000 20.0 6 +T7R sp3_sp3_41 C1 C4 O29 C28 60.000 10.0 3 +T7R sp2_sp3_11 S7 C6 C4 C1 -60.000 20.0 6 +T7R sp3_sp3_60 C11 O8 P1 O5 60.000 10.0 3 +T7R const_53 C3 C5 N2 C7 0.000 0.0 1 +T7R const_56 O1 C5 N2 H26 0.000 0.0 1 +T7R sp2_sp2_13 C4 C6 C8 C10 0.000 5.0 1 +T7R sp2_sp2_16 S7 C6 C8 S9 0.000 5.0 1 +T7R sp3_sp3_26 C11 C41 O4 C27 -60.000 10.0 3 +T7R sp3_sp3_22 C2 C27 O4 C41 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +T7R chir_1 C2 N1 C81 C27 negative +T7R chir_2 C4 O29 C6 C1 negative +T7R chir_3 C10 N12 C8 C28 negative +T7R chir_4 C28 O29 N25 C10 negative +T7R chir_5 C41 O4 C61 C11 negative +T7R chir_6 C27 O4 N5 C2 negative +T7R chir_7 P30 O34 O32 O33 both +T7R chir_8 P1 O8 O6 O7 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T7R plan-1 C14 0.020 +T7R plan-1 C15 0.020 +T7R plan-1 C19 0.020 +T7R plan-1 C24 0.020 +T7R plan-1 H13 0.020 +T7R plan-1 N12 0.020 +T7R plan-1 N17 0.020 +T7R plan-1 N20 0.020 +T7R plan-1 N23 0.020 +T7R plan-1 N25 0.020 +T7R plan-1 O16 0.020 +T7R plan-2 C3 0.020 +T7R plan-2 C5 0.020 +T7R plan-2 C7 0.020 +T7R plan-2 C9 0.020 +T7R plan-2 H26 0.020 +T7R plan-2 N1 0.020 +T7R plan-2 N2 0.020 +T7R plan-2 N3 0.020 +T7R plan-2 N4 0.020 +T7R plan-2 N5 0.020 +T7R plan-2 O1 0.020 +T7R plan-3 C4 0.020 +T7R plan-3 C6 0.020 +T7R plan-3 C8 0.020 +T7R plan-3 S7 0.020 +T7R plan-4 C10 0.020 +T7R plan-4 C6 0.020 +T7R plan-4 C8 0.020 +T7R plan-4 S9 0.020 +T7R plan-5 C10 0.020 +T7R plan-5 C14 0.020 +T7R plan-5 H11 0.020 +T7R plan-5 N12 0.020 +T7R plan-6 C19 0.020 +T7R plan-6 H14 0.020 +T7R plan-6 H15 0.020 +T7R plan-6 N20 0.020 +T7R plan-7 C24 0.020 +T7R plan-7 C28 0.020 +T7R plan-7 H5 0.020 +T7R plan-7 N25 0.020 +T7R plan-8 C41 0.020 +T7R plan-8 C61 0.020 +T7R plan-8 C81 0.020 +T7R plan-8 S71 0.020 +T7R plan-9 C2 0.020 +T7R plan-9 C61 0.020 +T7R plan-9 C81 0.020 +T7R plan-9 S91 0.020 +T7R plan-10 C2 0.020 +T7R plan-10 C3 0.020 +T7R plan-10 H25 0.020 +T7R plan-10 N1 0.020 +T7R plan-11 C7 0.020 +T7R plan-11 H27 0.020 +T7R plan-11 H28 0.020 +T7R plan-11 N3 0.020 +T7R plan-12 C27 0.020 +T7R plan-12 C9 0.020 +T7R plan-12 H29 0.020 +T7R plan-12 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T7R ring-1 C10 NO +T7R ring-1 C14 NO +T7R ring-1 C24 NO +T7R ring-1 C28 NO +T7R ring-1 N12 NO +T7R ring-1 N25 NO +T7R ring-2 C4 NO +T7R ring-2 C6 NO +T7R ring-2 C10 NO +T7R ring-2 C28 NO +T7R ring-2 C8 NO +T7R ring-2 O29 NO +T7R ring-3 C14 YES +T7R ring-3 C15 YES +T7R ring-3 C19 YES +T7R ring-3 C24 YES +T7R ring-3 N17 YES +T7R ring-3 N23 YES +T7R ring-4 C2 NO +T7R ring-4 C3 NO +T7R ring-4 C9 NO +T7R ring-4 C27 NO +T7R ring-4 N1 NO +T7R ring-4 N5 NO +T7R ring-5 C2 NO +T7R ring-5 O4 NO +T7R ring-5 C41 NO +T7R ring-5 C61 NO +T7R ring-5 C27 NO +T7R ring-5 C81 NO +T7R ring-6 C3 YES +T7R ring-6 C5 YES +T7R ring-6 C7 YES +T7R ring-6 C9 YES +T7R ring-6 N2 YES +T7R ring-6 N4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T7R acedrg 290 "dictionary generator" +T7R acedrg_database 12 "data source" +T7R rdkit 2019.09.1 "Chemoinformatics tool" +T7R servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +T7R servalcat 0.4.62 'optimization tool' diff --git a/t/T9T.cif b/t/T9T.cif index 00ff022484..744ec4719c 100644 --- a/t/T9T.cif +++ b/t/T9T.cif @@ -7,52 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T9T T9T 'triphenylstannanyl ' NON-POLYMER 34 19 . +T9T T9T triphenylstannanyl NON-POLYMER 33 18 . data_comp_T9T + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T9T H19 H H 0.000 -0.001 0.003 0.001 -T9T C19 C CR16 0.000 -0.103 -1.075 0.002 -T9T C18 C CR16 0.000 1.024 -1.876 0.005 -T9T H18 H H 0.000 2.009 -1.426 0.005 -T9T C17 C CR16 0.000 0.893 -3.252 0.006 -T9T H17 H H 0.000 1.775 -3.880 0.013 -T9T C15 C CR16 0.000 -0.364 -3.827 -0.001 -T9T H15 H H 0.000 -0.466 -4.905 -0.004 -T9T C16 C CR16 0.000 -1.491 -3.026 -0.003 -T9T H16 H H 0.000 -2.476 -3.477 -0.008 -T9T C14 C CR6 0.000 -1.360 -1.650 0.001 -T9T SN7 SN SN 0.000 -3.112 -0.403 -0.002 -T9T C8 C CR6 0.000 -5.067 -1.297 -0.012 -T9T C13 C CR16 0.000 -6.193 -0.496 -0.008 -T9T H13 H H 0.000 -6.090 0.582 -0.001 -T9T C12 C CR16 0.000 -7.450 -1.070 -0.014 -T9T H12 H H 0.000 -8.333 -0.442 -0.011 -T9T C10 C CR16 0.000 -7.581 -2.447 -0.025 -T9T H10 H H 0.000 -8.566 -2.897 -0.035 -T9T C11 C CR16 0.000 -5.198 -2.674 -0.015 -T9T H11 H H 0.000 -4.316 -3.302 -0.013 -T9T C9 C CR16 0.000 -6.455 -3.249 -0.022 -T9T H9 H H 0.000 -6.558 -4.327 -0.026 -T9T C1 C CR6 0.000 -2.908 1.737 0.004 -T9T C3 C CR16 0.000 -4.035 2.538 -0.004 -T9T H3 H H 0.000 -5.019 2.088 -0.010 -T9T C5 C CR16 0.000 -3.904 3.915 -0.006 -T9T H5 H H 0.000 -4.786 4.543 -0.012 -T9T C6 C CR16 0.000 -2.646 4.489 0.000 -T9T H6 H H 0.000 -2.544 5.567 -0.002 -T9T C4 C CR16 0.000 -1.520 3.688 0.008 -T9T H4 H H 0.000 -0.535 4.139 0.014 -T9T C2 C CR16 0.000 -1.651 2.312 0.010 -T9T H2 H H 0.000 -0.768 1.684 0.016 +T9T SN7 SN7 SN SN 3.00 -0.695 -16.958 31.955 +T9T C1 C1 C CSP -1 -1.776 -17.287 30.137 +T9T C2 C2 C CR16 0 -2.101 -18.601 29.771 +T9T C3 C3 C CR16 0 -2.158 -16.211 29.322 +T9T C4 C4 C CR16 0 -2.808 -18.835 28.589 +T9T C5 C5 C CR16 0 -2.866 -16.454 28.142 +T9T C6 C6 C CR16 0 -3.189 -17.764 27.778 +T9T C8 C8 C CSP -1 -2.012 -16.770 33.631 +T9T C9 C9 C CR16 0 -3.837 -17.749 34.885 +T9T C10 C10 C CR16 0 -3.634 -16.823 35.897 +T9T C11 C11 C CR16 0 -3.029 -17.730 33.745 +T9T C12 C12 C CR16 0 -2.632 -15.871 35.791 +T9T C13 C13 C CR16 0 -1.813 -15.837 34.659 +T9T C14 C14 C CSP -1 0.780 -18.474 32.279 +T9T C15 C15 C CR16 0 2.211 -20.279 31.537 +T9T C16 C16 C CR16 0 1.383 -19.194 31.237 +T9T C17 C17 C CR16 0 2.436 -20.640 32.868 +T9T C18 C18 C CR16 0 1.841 -19.928 33.899 +T9T C19 C19 C CR16 0 1.010 -18.841 33.613 +T9T H2 H2 H H 0 -1.846 -19.326 30.316 +T9T H3 H3 H H 0 -1.942 -15.327 29.565 +T9T H4 H4 H H 0 -3.031 -19.723 28.336 +T9T H5 H5 H H 0 -3.127 -15.730 27.586 +T9T H6 H6 H H 0 -3.671 -17.926 26.973 +T9T H9 H9 H H 0 -4.526 -18.396 34.967 +T9T H10 H10 H H 0 -4.188 -16.841 36.671 +T9T H11 H11 H H 0 -3.170 -18.361 33.059 +T9T H12 H12 H H 0 -2.502 -15.243 36.490 +T9T H13 H13 H H 0 -1.133 -15.188 34.591 +T9T H15 H15 H H 0 2.622 -20.771 30.837 +T9T H16 H16 H H 0 1.233 -18.953 30.339 +T9T H17 H17 H H 0 3.001 -21.379 33.068 +T9T H18 H18 H H 0 2.000 -20.181 34.800 +T9T H19 H19 H H 0 0.609 -18.361 34.317 loop_ _chem_comp_tree.comp_id @@ -63,86 +65,125 @@ _chem_comp_tree.connect_type T9T H19 n/a C19 START T9T C19 H19 C14 . T9T C18 C19 C17 . -T9T H18 C18 . . +T9T H18 C18 . . T9T C17 C18 C15 . -T9T H17 C17 . . +T9T H17 C17 . . T9T C15 C17 C16 . -T9T H15 C15 . . +T9T H15 C15 . . T9T C16 C15 H16 . -T9T H16 C16 . . +T9T H16 C16 . . T9T C14 C19 SN7 . -T9T SN7 C14 C1 . -T9T C8 SN7 C11 . -T9T C13 C8 C12 . -T9T H13 C13 . . +T9T SN7 C14 C1 . +T9T C8 SN7 C11 . +T9T C13 C8 C12 . +T9T H13 C13 . . T9T C12 C13 C10 . -T9T H12 C12 . . +T9T H12 C12 . . T9T C10 C12 H10 . -T9T H10 C10 . . -T9T C11 C8 C9 . -T9T H11 C11 . . -T9T C9 C11 H9 . -T9T H9 C9 . . -T9T C1 SN7 C3 . -T9T C3 C1 C5 . -T9T H3 C3 . . -T9T C5 C3 C6 . -T9T H5 C5 . . -T9T C6 C5 C4 . -T9T H6 C6 . . -T9T C4 C6 C2 . -T9T H4 C4 . . -T9T C2 C4 H2 . -T9T H2 C2 . END -T9T C1 C2 . ADD -T9T C9 C10 . ADD -T9T C14 C16 . ADD +T9T H10 C10 . . +T9T C11 C8 C9 . +T9T H11 C11 . . +T9T C9 C11 H9 . +T9T H9 C9 . . +T9T C1 SN7 C3 . +T9T C3 C1 C5 . +T9T H3 C3 . . +T9T C5 C3 C6 . +T9T H5 C5 . . +T9T C6 C5 C4 . +T9T H6 C6 . . +T9T C4 C6 C2 . +T9T H4 C4 . . +T9T C2 C4 H2 . +T9T H2 C2 . END +T9T C1 C2 . ADD +T9T C9 C10 . ADD +T9T C14 C16 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9T C1 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +T9T C2 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +T9T C3 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +T9T C4 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +T9T C5 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +T9T C6 C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} +T9T C8 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +T9T C9 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +T9T C10 C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} +T9T C11 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +T9T C12 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +T9T C13 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +T9T C14 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +T9T C15 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +T9T C16 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +T9T C17 C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} +T9T C18 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +T9T C19 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +T9T H2 H(C[6]C[6]2) +T9T H3 H(C[6]C[6]2) +T9T H4 H(C[6]C[6]2) +T9T H5 H(C[6]C[6]2) +T9T H6 H(C[6]C[6]2) +T9T H9 H(C[6]C[6]2) +T9T H10 H(C[6]C[6]2) +T9T H11 H(C[6]C[6]2) +T9T H12 H(C[6]C[6]2) +T9T H13 H(C[6]C[6]2) +T9T H15 H(C[6]C[6]2) +T9T H16 H(C[6]C[6]2) +T9T H17 H(C[6]C[6]2) +T9T H18 H(C[6]C[6]2) +T9T H19 H(C[6]C[6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T9T C1 C2 double 1.390 0.020 1.390 0.020 -T9T C3 C1 single 1.390 0.020 1.390 0.020 -T9T C1 SN7 single 2.070 0.020 2.070 0.020 -T9T C2 C4 single 1.390 0.020 1.390 0.020 -T9T C5 C3 double 1.390 0.020 1.390 0.020 -T9T C4 C6 double 1.390 0.020 1.390 0.020 -T9T C6 C5 single 1.390 0.020 1.390 0.020 -T9T C8 SN7 single 2.070 0.020 2.070 0.020 -T9T SN7 C14 single 2.070 0.020 2.070 0.020 -T9T C11 C8 double 1.390 0.020 1.390 0.020 -T9T C13 C8 single 1.390 0.020 1.390 0.020 -T9T C9 C10 double 1.390 0.020 1.390 0.020 -T9T C9 C11 single 1.390 0.020 1.390 0.020 -T9T C10 C12 single 1.390 0.020 1.390 0.020 -T9T C12 C13 double 1.390 0.020 1.390 0.020 -T9T C14 C16 double 1.390 0.020 1.390 0.020 -T9T C14 C19 single 1.390 0.020 1.390 0.020 -T9T C16 C15 single 1.390 0.020 1.390 0.020 -T9T C15 C17 double 1.390 0.020 1.390 0.020 -T9T C17 C18 single 1.390 0.020 1.390 0.020 -T9T C18 C19 double 1.390 0.020 1.390 0.020 -T9T H2 C2 single 1.082 0.013 0.975 0.010 -T9T H3 C3 single 1.082 0.013 0.975 0.010 -T9T H4 C4 single 1.082 0.013 0.975 0.010 -T9T H5 C5 single 1.082 0.013 0.975 0.010 -T9T H6 C6 single 1.082 0.013 0.975 0.010 -T9T H9 C9 single 1.082 0.013 0.975 0.010 -T9T H10 C10 single 1.082 0.013 0.975 0.010 -T9T H11 C11 single 1.082 0.013 0.975 0.010 -T9T H12 C12 single 1.082 0.013 0.975 0.010 -T9T H13 C13 single 1.082 0.013 0.975 0.010 -T9T H15 C15 single 1.082 0.013 0.975 0.010 -T9T H16 C16 single 1.082 0.013 0.975 0.010 -T9T H17 C17 single 1.082 0.013 0.975 0.010 -T9T H18 C18 single 1.082 0.013 0.975 0.010 -T9T C19 H19 single 1.082 0.013 0.975 0.010 +T9T C1 SN7 SING n 2.14 0.01 2.14 0.01 +T9T SN7 C8 SING n 2.14 0.01 2.14 0.01 +T9T SN7 C14 SING n 2.14 0.01 2.14 0.01 +T9T C1 C2 DOUBLE n 1.383 0.0200 1.383 0.0200 +T9T C1 C3 SINGLE n 1.383 0.0200 1.383 0.0200 +T9T C2 C4 SINGLE n 1.378 0.0200 1.378 0.0200 +T9T C3 C5 DOUBLE n 1.378 0.0200 1.378 0.0200 +T9T C4 C6 DOUBLE n 1.376 0.0200 1.376 0.0200 +T9T C5 C6 SINGLE n 1.376 0.0200 1.376 0.0200 +T9T C8 C11 DOUBLE n 1.383 0.0200 1.383 0.0200 +T9T C8 C13 SINGLE n 1.383 0.0200 1.383 0.0200 +T9T C9 C10 DOUBLE n 1.381 0.0100 1.381 0.0100 +T9T C9 C11 SINGLE n 1.378 0.0200 1.378 0.0200 +T9T C10 C12 SINGLE n 1.381 0.0100 1.381 0.0100 +T9T C12 C13 DOUBLE n 1.378 0.0200 1.378 0.0200 +T9T C14 C16 DOUBLE n 1.383 0.0200 1.383 0.0200 +T9T C14 C19 SINGLE n 1.383 0.0200 1.383 0.0200 +T9T C15 C16 SINGLE n 1.378 0.0200 1.378 0.0200 +T9T C15 C17 DOUBLE n 1.376 0.0200 1.376 0.0200 +T9T C17 C18 SINGLE n 1.381 0.0100 1.381 0.0100 +T9T C18 C19 DOUBLE n 1.378 0.0200 1.378 0.0200 +T9T C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +T9T C3 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +T9T C4 H4 SINGLE n 1.085 0.0150 0.949 0.0200 +T9T C5 H5 SINGLE n 1.085 0.0150 0.949 0.0200 +T9T C6 H6 SINGLE n 1.085 0.0150 0.952 0.0200 +T9T C9 H9 SINGLE n 1.085 0.0150 0.949 0.0200 +T9T C10 H10 SINGLE n 1.085 0.0150 0.952 0.0200 +T9T C11 H11 SINGLE n 1.085 0.0150 0.942 0.0200 +T9T C12 H12 SINGLE n 1.085 0.0150 0.949 0.0200 +T9T C13 H13 SINGLE n 1.085 0.0150 0.942 0.0200 +T9T C15 H15 SINGLE n 1.085 0.0150 0.949 0.0200 +T9T C16 H16 SINGLE n 1.085 0.0150 0.942 0.0200 +T9T C17 H17 SINGLE n 1.085 0.0150 0.952 0.0200 +T9T C18 H18 SINGLE n 1.085 0.0150 0.949 0.0200 +T9T C19 H19 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -151,63 +192,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T9T H19 C19 C18 120.000 3.000 -T9T H19 C19 C14 120.000 3.000 -T9T C18 C19 C14 120.000 3.000 -T9T C19 C18 H18 120.000 3.000 -T9T C19 C18 C17 120.000 3.000 -T9T H18 C18 C17 120.000 3.000 -T9T C18 C17 H17 120.000 3.000 -T9T C18 C17 C15 120.000 3.000 -T9T H17 C17 C15 120.000 3.000 -T9T C17 C15 H15 120.000 3.000 -T9T C17 C15 C16 120.000 3.000 -T9T H15 C15 C16 120.000 3.000 -T9T C15 C16 H16 120.000 3.000 -T9T C15 C16 C14 120.000 3.000 -T9T H16 C16 C14 120.000 3.000 -T9T C19 C14 SN7 120.000 3.000 -T9T C19 C14 C16 120.000 3.000 -T9T SN7 C14 C16 120.000 3.000 -T9T C14 SN7 C8 120.000 3.000 -T9T C14 SN7 C1 120.000 3.000 -T9T C8 SN7 C1 120.000 3.000 -T9T SN7 C8 C13 120.000 3.000 -T9T SN7 C8 C11 120.000 3.000 -T9T C13 C8 C11 120.000 3.000 -T9T C8 C13 H13 120.000 3.000 -T9T C8 C13 C12 120.000 3.000 -T9T H13 C13 C12 120.000 3.000 -T9T C13 C12 H12 120.000 3.000 -T9T C13 C12 C10 120.000 3.000 -T9T H12 C12 C10 120.000 3.000 -T9T C12 C10 H10 120.000 3.000 -T9T C12 C10 C9 120.000 3.000 -T9T H10 C10 C9 120.000 3.000 -T9T C8 C11 H11 120.000 3.000 -T9T C8 C11 C9 120.000 3.000 -T9T H11 C11 C9 120.000 3.000 -T9T C11 C9 H9 120.000 3.000 -T9T C11 C9 C10 120.000 3.000 -T9T H9 C9 C10 120.000 3.000 -T9T SN7 C1 C3 120.000 3.000 -T9T SN7 C1 C2 120.000 3.000 -T9T C3 C1 C2 120.000 3.000 -T9T C1 C3 H3 120.000 3.000 -T9T C1 C3 C5 120.000 3.000 -T9T H3 C3 C5 120.000 3.000 -T9T C3 C5 H5 120.000 3.000 -T9T C3 C5 C6 120.000 3.000 -T9T H5 C5 C6 120.000 3.000 -T9T C5 C6 H6 120.000 3.000 -T9T C5 C6 C4 120.000 3.000 -T9T H6 C6 C4 120.000 3.000 -T9T C6 C4 H4 120.000 3.000 -T9T C6 C4 C2 120.000 3.000 -T9T H4 C4 C2 120.000 3.000 -T9T C4 C2 H2 120.000 3.000 -T9T C4 C2 C1 120.000 3.000 -T9T H2 C2 C1 120.000 3.000 +T9T C2 C1 C3 119.818 3.00 +T9T C1 C2 C4 120.002 3.00 +T9T C1 C2 H2 120.334 3.00 +T9T C4 C2 H2 119.665 3.00 +T9T C1 C3 C5 120.002 3.00 +T9T C1 C3 H3 120.334 3.00 +T9T C5 C3 H3 119.665 3.00 +T9T C2 C4 C6 120.179 3.00 +T9T C2 C4 H4 119.992 3.00 +T9T C6 C4 H4 119.828 3.00 +T9T C3 C5 C6 120.179 3.00 +T9T C3 C5 H5 119.992 3.00 +T9T C6 C5 H5 119.828 3.00 +T9T C4 C6 C5 119.820 2.67 +T9T C4 C6 H6 120.090 3.00 +T9T C5 C6 H6 120.090 3.00 +T9T C11 C8 C13 119.818 3.00 +T9T C10 C9 C11 120.179 3.00 +T9T C10 C9 H9 119.828 3.00 +T9T C11 C9 H9 119.992 3.00 +T9T C9 C10 C12 119.820 2.67 +T9T C9 C10 H10 120.090 3.00 +T9T C12 C10 H10 120.090 3.00 +T9T C8 C11 C9 120.002 3.00 +T9T C8 C11 H11 120.334 3.00 +T9T C9 C11 H11 119.665 3.00 +T9T C10 C12 C13 120.179 3.00 +T9T C10 C12 H12 119.828 3.00 +T9T C13 C12 H12 119.992 3.00 +T9T C8 C13 C12 120.002 3.00 +T9T C8 C13 H13 120.334 3.00 +T9T C12 C13 H13 119.665 3.00 +T9T C16 C14 C19 119.818 3.00 +T9T C16 C15 C17 120.179 3.00 +T9T C16 C15 H15 119.992 3.00 +T9T C17 C15 H15 119.828 3.00 +T9T C14 C16 C15 120.002 3.00 +T9T C14 C16 H16 120.334 3.00 +T9T C15 C16 H16 119.665 3.00 +T9T C15 C17 C18 119.820 2.67 +T9T C15 C17 H17 120.090 3.00 +T9T C18 C17 H17 120.090 3.00 +T9T C17 C18 C19 120.179 3.00 +T9T C17 C18 H18 119.828 3.00 +T9T C19 C18 H18 119.992 3.00 +T9T C14 C19 C18 120.002 3.00 +T9T C14 C19 H19 120.334 3.00 +T9T C18 C19 H19 119.665 3.00 +T9T C1 SN7 C8 111.597 3.838 +T9T C1 SN7 C14 111.597 3.838 +T9T C8 SN7 C14 111.597 3.838 loop_ _chem_comp_tor.comp_id @@ -219,81 +254,140 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T9T CONST_1 H19 C19 C18 C17 180.000 0.000 0 -T9T CONST_2 C19 C18 C17 C15 0.000 0.000 0 -T9T CONST_3 C18 C17 C15 C16 0.000 0.000 0 -T9T CONST_4 C17 C15 C16 C14 0.000 0.000 0 -T9T CONST_5 H19 C19 C14 SN7 0.000 0.000 0 -T9T CONST_6 C19 C14 C16 C15 0.000 0.000 0 -T9T var_1 C19 C14 SN7 C8 0.000 20.000 1 -T9T var_2 C13 C8 SN7 C14 0.000 20.000 1 -T9T CONST_7 SN7 C8 C13 C12 180.000 0.000 0 -T9T CONST_8 C8 C13 C12 C10 0.000 0.000 0 -T9T CONST_9 C13 C12 C10 C9 0.000 0.000 0 -T9T CONST_10 SN7 C8 C11 C9 180.000 0.000 0 -T9T CONST_11 C8 C11 C9 C10 0.000 0.000 0 -T9T CONST_12 C11 C9 C10 C12 0.000 0.000 0 -T9T var_3 C3 C1 SN7 C14 0.000 20.000 1 -T9T CONST_13 SN7 C1 C2 C4 180.000 0.000 0 -T9T CONST_14 SN7 C1 C3 C5 180.000 0.000 0 -T9T CONST_15 C1 C3 C5 C6 0.000 0.000 0 -T9T CONST_16 C3 C5 C6 C4 0.000 0.000 0 -T9T CONST_17 C5 C6 C4 C2 0.000 0.000 0 -T9T CONST_18 C6 C4 C2 C1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -T9T chir_01 SN7 . . C14 cross3 C8 C1 . . . +T9T other_tor_5 C3 C1 C2 C4 0.000 20.0 1 +T9T other_tor_7 C2 C1 C3 C5 0.000 20.0 1 +T9T sp2_sp2_13 C10 C12 C13 C8 0.000 5.0 1 +T9T sp2_sp2_16 H12 C12 C13 H13 0.000 5.0 1 +T9T other_tor_3 C19 C14 C16 C15 0.000 20.0 1 +T9T other_tor_11 C16 C14 C19 C18 0.000 20.0 1 +T9T sp2_sp2_17 C17 C15 C16 C14 0.000 5.0 1 +T9T sp2_sp2_20 H15 C15 C16 H16 0.000 5.0 1 +T9T sp2_sp2_21 C16 C15 C17 C18 0.000 5.0 1 +T9T sp2_sp2_24 H15 C15 C17 H17 0.000 5.0 1 +T9T sp2_sp2_25 C15 C17 C18 C19 0.000 5.0 1 +T9T sp2_sp2_28 H17 C17 C18 H18 0.000 5.0 1 +T9T sp2_sp2_29 C17 C18 C19 C14 0.000 5.0 1 +T9T sp2_sp2_32 H18 C18 C19 H19 0.000 5.0 1 +T9T sp2_sp2_33 C1 C2 C4 C6 0.000 5.0 1 +T9T sp2_sp2_36 H2 C2 C4 H4 0.000 5.0 1 +T9T sp2_sp2_45 C1 C3 C5 C6 0.000 5.0 1 +T9T sp2_sp2_48 H3 C3 C5 H5 0.000 5.0 1 +T9T sp2_sp2_37 C2 C4 C6 C5 0.000 5.0 1 +T9T sp2_sp2_40 H4 C4 C6 H6 0.000 5.0 1 +T9T sp2_sp2_41 C3 C5 C6 C4 0.000 5.0 1 +T9T sp2_sp2_44 H5 C5 C6 H6 0.000 5.0 1 +T9T other_tor_9 C11 C8 C13 C12 0.000 20.0 1 +T9T other_tor_1 C13 C8 C11 C9 0.000 20.0 1 +T9T sp2_sp2_5 C12 C10 C9 C11 0.000 5.0 1 +T9T sp2_sp2_8 H10 C10 C9 H9 0.000 5.0 1 +T9T sp2_sp2_1 C8 C11 C9 C10 0.000 5.0 1 +T9T sp2_sp2_4 H11 C11 C9 H9 0.000 5.0 1 +T9T sp2_sp2_9 C9 C10 C12 C13 0.000 5.0 1 +T9T sp2_sp2_12 H10 C10 C12 H12 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -T9T plan-1 C1 0.020 -T9T plan-1 C2 0.020 -T9T plan-1 C3 0.020 -T9T plan-1 SN7 0.020 -T9T plan-1 C4 0.020 -T9T plan-1 C5 0.020 -T9T plan-1 C6 0.020 -T9T plan-1 H2 0.020 -T9T plan-1 H3 0.020 -T9T plan-1 H4 0.020 -T9T plan-1 H5 0.020 -T9T plan-1 H6 0.020 -T9T plan-2 C8 0.020 -T9T plan-2 SN7 0.020 -T9T plan-2 C11 0.020 -T9T plan-2 C13 0.020 -T9T plan-2 C9 0.020 -T9T plan-2 C10 0.020 -T9T plan-2 C12 0.020 -T9T plan-2 H9 0.020 -T9T plan-2 H10 0.020 -T9T plan-2 H11 0.020 -T9T plan-2 H12 0.020 -T9T plan-2 H13 0.020 -T9T plan-3 C14 0.020 -T9T plan-3 SN7 0.020 -T9T plan-3 C16 0.020 -T9T plan-3 C19 0.020 -T9T plan-3 C15 0.020 -T9T plan-3 C17 0.020 -T9T plan-3 C18 0.020 -T9T plan-3 H15 0.020 -T9T plan-3 H16 0.020 -T9T plan-3 H17 0.020 -T9T plan-3 H18 0.020 -T9T plan-3 H19 0.020 +T9T plan-1 C1 0.020 +T9T plan-1 C2 0.020 +T9T plan-1 C4 0.020 +T9T plan-1 H2 0.020 +T9T plan-2 C1 0.020 +T9T plan-2 C3 0.020 +T9T plan-2 C5 0.020 +T9T plan-2 H3 0.020 +T9T plan-3 C2 0.020 +T9T plan-3 C4 0.020 +T9T plan-3 C6 0.020 +T9T plan-3 H4 0.020 +T9T plan-4 C3 0.020 +T9T plan-4 C5 0.020 +T9T plan-4 C6 0.020 +T9T plan-4 H5 0.020 +T9T plan-5 C4 0.020 +T9T plan-5 C5 0.020 +T9T plan-5 C6 0.020 +T9T plan-5 H6 0.020 +T9T plan-6 C10 0.020 +T9T plan-6 C11 0.020 +T9T plan-6 C9 0.020 +T9T plan-6 H9 0.020 +T9T plan-7 C10 0.020 +T9T plan-7 C12 0.020 +T9T plan-7 C9 0.020 +T9T plan-7 H10 0.020 +T9T plan-8 C11 0.020 +T9T plan-8 C8 0.020 +T9T plan-8 C9 0.020 +T9T plan-8 H11 0.020 +T9T plan-9 C10 0.020 +T9T plan-9 C12 0.020 +T9T plan-9 C13 0.020 +T9T plan-9 H12 0.020 +T9T plan-10 C12 0.020 +T9T plan-10 C13 0.020 +T9T plan-10 C8 0.020 +T9T plan-10 H13 0.020 +T9T plan-11 C15 0.020 +T9T plan-11 C16 0.020 +T9T plan-11 C17 0.020 +T9T plan-11 H15 0.020 +T9T plan-12 C14 0.020 +T9T plan-12 C15 0.020 +T9T plan-12 C16 0.020 +T9T plan-12 H16 0.020 +T9T plan-13 C15 0.020 +T9T plan-13 C17 0.020 +T9T plan-13 C18 0.020 +T9T plan-13 H17 0.020 +T9T plan-14 C17 0.020 +T9T plan-14 C18 0.020 +T9T plan-14 C19 0.020 +T9T plan-14 H18 0.020 +T9T plan-15 C14 0.020 +T9T plan-15 C18 0.020 +T9T plan-15 C19 0.020 +T9T plan-15 H19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9T ring-1 C1 NO +T9T ring-1 C2 NO +T9T ring-1 C3 NO +T9T ring-1 C4 NO +T9T ring-1 C5 NO +T9T ring-1 C6 NO +T9T ring-2 C8 NO +T9T ring-2 C9 NO +T9T ring-2 C10 NO +T9T ring-2 C11 NO +T9T ring-2 C12 NO +T9T ring-2 C13 NO +T9T ring-3 C14 NO +T9T ring-3 C15 NO +T9T ring-3 C16 NO +T9T ring-3 C17 NO +T9T ring-3 C18 NO +T9T ring-3 C19 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9T acedrg 289 "dictionary generator" +T9T acedrg_database 12 "data source" +T9T rdkit 2019.09.1 "Chemoinformatics tool" +T9T servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +T9T servalcat 0.4.62 'optimization tool' diff --git a/t/TBR.cif b/t/TBR.cif index 650623889d..f5bd3fa31c 100644 --- a/t/TBR.cif +++ b/t/TBR.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TBR TBR 'HEXATANTALUM DODECABROMIDE ' NON-POLYMER 18 18 . +TBR TBR "HEXATANTALUM DODECABROMIDE" NON-POLYMER 12 0 . data_comp_TBR loop_ @@ -15,72 +15,28 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -TBR BR1 BR BR 0.000 0.000 0.000 0.000 -TBR TA2 TA TA 0.000 2.300 -1.193 0.243 -TBR TA6 TA TA 0.000 3.867 1.120 1.174 -TBR TA1 TA TA 0.000 1.938 1.420 -1.018 -TBR BR4 BR BR 0.000 1.961 2.883 1.143 -TBR BR8 BR BR 0.000 5.966 -0.210 2.014 -TBR BRB BR BR 0.000 5.489 3.034 0.439 -TBR BRC BR BR 0.000 2.399 -0.395 2.696 -TBR TA4 TA TA 0.000 5.165 -1.064 -0.309 -TBR BRA BR BR 0.000 5.142 -2.528 -2.472 -TBR BR9 BR BR 0.000 4.007 -3.038 0.904 -TBR TA5 TA TA 0.000 4.804 1.546 -1.573 -TBR BR3 BR BR 0.000 3.093 3.391 -2.234 -TBR BR6 BR BR 0.000 4.702 0.750 -4.025 -TBR BR7 BR BR 0.000 7.102 0.354 -1.329 -TBR TA3 TA TA 0.000 3.234 -0.766 -2.503 -TBR BR2 BR BR 0.000 1.136 0.565 -3.344 -TBR BR5 BR BR 0.000 1.614 -2.679 -1.766 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -TBR BR1 n/a TA2 START -TBR TA2 BR1 TA6 . -TBR TA6 TA2 TA5 . -TBR TA1 TA6 . . -TBR BR4 TA6 . . -TBR BR8 TA6 . . -TBR BRB TA6 . . -TBR BRC TA6 . . -TBR TA4 TA6 BR9 . -TBR BRA TA4 . . -TBR BR9 TA4 . . -TBR TA5 TA6 TA3 . -TBR BR3 TA5 . . -TBR BR6 TA5 . . -TBR BR7 TA5 . . -TBR TA3 TA5 BR5 . -TBR BR2 TA3 . . -TBR BR5 TA3 . END -TBR TA1 TA2 . ADD -TBR TA1 TA3 . ADD -TBR TA1 TA5 . ADD -TBR TA1 BR1 . ADD -TBR TA1 BR2 . ADD -TBR TA1 BR3 . ADD -TBR TA1 BR4 . ADD -TBR TA2 TA3 . ADD -TBR TA2 TA4 . ADD -TBR TA2 BR5 . ADD -TBR TA2 BR9 . ADD -TBR TA2 BRC . ADD -TBR TA3 TA4 . ADD -TBR TA3 BR6 . ADD -TBR TA3 BRA . ADD -TBR TA4 TA5 . ADD -TBR TA4 BR7 . ADD -TBR TA4 BR8 . ADD -TBR TA5 BRB . ADD +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +TBR TA1 TA TA 0.00 7.2850 -7.8990 32.6420 +TBR TA2 TA TA 0.00 5.9770 -10.5130 32.5710 +TBR TA3 TA TA 0.00 8.8780 -10.3520 32.9670 +TBR TA4 TA TA 0.00 7.1220 -11.1580 35.1800 +TBR TA5 TA TA 0.00 8.4320 -8.5460 35.2500 +TBR TA6 TA TA 0.00 5.5300 -8.7050 34.8530 +TBR BR1 BR BR -1.00 5.8040 -8.7470 30.6680 +TBR BR2 BR BR -1.00 9.3380 -8.5070 31.1600 +TBR BR3 BR BR -1.00 8.8270 -6.3100 33.9810 +TBR BR4 BR BR -1.00 5.2650 -6.4960 33.5150 +TBR BR5 BR BR -1.00 7.7090 -11.7610 31.1020 +TBR BR6 BR BR -1.00 10.7580 -9.2860 34.4150 +TBR BR7 BR BR -1.00 8.6040 -10.3110 37.1520 +TBR BR8 BR BR -1.00 5.0700 -10.5500 36.6600 +TBR BR9 BR BR -1.00 5.5810 -12.7490 33.8370 +TBR BRA BR BR -1.00 9.1430 -12.5620 34.3060 +TBR BRB BR BR -1.00 6.6970 -7.2970 36.7200 +TBR BRC BR BR -1.00 3.6500 -9.7710 33.4050 loop_ _chem_comp_bond.comp_id @@ -91,42 +47,41 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TBR TA1 TA2 single 2.924 0.020 2.924 0.020 -TBR TA1 TA3 single 2.943 0.020 2.943 0.020 -TBR TA1 TA5 single 2.922 0.020 2.922 0.020 -TBR TA1 TA6 single 2.936 0.020 2.936 0.020 -TBR TA1 BR1 single 2.609 0.020 2.609 0.020 -TBR TA1 BR2 single 2.604 0.020 2.604 0.020 -TBR TA1 BR3 single 2.588 0.020 2.588 0.020 -TBR TA1 BR4 single 2.610 0.020 2.610 0.020 -TBR TA2 TA3 single 2.932 0.020 2.932 0.020 -TBR TA2 TA4 single 2.921 0.020 2.921 0.020 -TBR TA6 TA2 single 2.946 0.020 2.946 0.020 -TBR TA2 BR1 single 2.602 0.020 2.602 0.020 -TBR TA2 BR5 single 2.591 0.020 2.591 0.020 -TBR TA2 BR9 single 2.600 0.020 2.600 0.020 -TBR TA2 BRC single 2.581 0.020 2.581 0.020 -TBR TA3 TA4 single 2.938 0.020 2.938 0.020 -TBR TA3 TA5 single 2.945 0.020 2.945 0.020 -TBR BR2 TA3 single 2.623 0.020 2.623 0.020 -TBR BR5 TA3 single 2.613 0.020 2.613 0.020 -TBR TA3 BRA single 2.598 0.020 2.598 0.020 -TBR TA3 BR6 single 2.601 0.020 2.601 0.020 -TBR TA4 TA5 single 2.923 0.020 2.923 0.020 -TBR TA4 TA6 single 2.943 0.020 2.943 0.020 -TBR TA4 BR7 single 2.608 0.020 2.608 0.020 -TBR TA4 BR8 single 2.602 0.020 2.602 0.020 -TBR BR9 TA4 single 2.590 0.020 2.590 0.020 -TBR BRA TA4 single 2.611 0.020 2.611 0.020 -TBR TA5 TA6 single 2.933 0.020 2.933 0.020 -TBR BR3 TA5 single 2.601 0.020 2.601 0.020 -TBR BR6 TA5 single 2.580 0.020 2.580 0.020 -TBR BR7 TA5 single 2.600 0.020 2.600 0.020 -TBR TA5 BRB single 2.594 0.020 2.594 0.020 -TBR BR4 TA6 single 2.596 0.020 2.596 0.020 -TBR BR8 TA6 single 2.623 0.020 2.623 0.020 -TBR BRB TA6 single 2.613 0.020 2.613 0.020 -TBR BRC TA6 single 2.601 0.020 2.601 0.020 +TBR TA1 BR1 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR2 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR3 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR4 SING 2.49 0.04 2.49 0.04 +TBR TA2 BR1 SING 2.49 0.04 2.49 0.04 +TBR TA2 BR5 SING 2.49 0.04 2.49 0.04 +TBR TA2 BR9 SING 2.49 0.04 2.49 0.04 +TBR TA2 BRC SING 2.49 0.04 2.49 0.04 +TBR TA3 BR2 SING 2.49 0.04 2.49 0.04 +TBR TA3 BR5 SING 2.49 0.04 2.49 0.04 +TBR TA3 BRA SING 2.49 0.04 2.49 0.04 +TBR TA3 BR6 SING 2.49 0.04 2.49 0.04 +TBR TA4 BR7 SING 2.49 0.04 2.49 0.04 +TBR TA4 BR8 SING 2.49 0.04 2.49 0.04 +TBR TA4 BR9 SING 2.49 0.04 2.49 0.04 +TBR TA4 BRA SING 2.49 0.04 2.49 0.04 +TBR TA5 BR3 SING 2.49 0.04 2.49 0.04 +TBR TA5 BR6 SING 2.49 0.04 2.49 0.04 +TBR TA5 BR7 SING 2.49 0.04 2.49 0.04 +TBR TA5 BRB SING 2.49 0.04 2.49 0.04 +TBR TA6 BR4 SING 2.49 0.04 2.49 0.04 +TBR TA6 BR8 SING 2.49 0.04 2.49 0.04 +TBR TA6 BRB SING 2.49 0.04 2.49 0.04 +TBR TA6 BRC SING 2.49 0.04 2.49 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TBR acedrg 295 'dictionary generator' +TBR 'acedrg_database' 12 'data source' +TBR rdkit 2019.09.1 'Chemoinformatics tool' +TBR metalCoord 0.1.28 'metal coordination analysis' +TBR servalcat 0.4.76 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -135,247 +90,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TBR TA2 BR1 TA1 60.000 3.000 -TBR BR1 TA2 TA6 98.043 3.000 -TBR BR1 TA2 TA1 55.993 3.000 -TBR BR1 TA2 TA3 97.313 3.000 -TBR BR1 TA2 TA4 146.007 3.000 -TBR BR1 TA2 BR5 87.519 3.000 -TBR BR1 TA2 BR9 158.396 3.000 -TBR BR1 TA2 BRC 88.926 3.000 -TBR TA1 TA2 TA3 60.334 3.000 -TBR TA1 TA2 TA4 90.021 3.000 -TBR TA3 TA2 TA4 60.248 3.000 -TBR TA1 TA2 BR5 98.356 3.000 -TBR TA3 TA2 BR5 56.066 3.000 -TBR TA4 TA2 BR5 97.931 3.000 -TBR TA1 TA2 BR9 145.611 3.000 -TBR TA3 TA2 BR9 97.594 3.000 -TBR TA4 TA2 BR9 55.592 3.000 -TBR BR5 TA2 BR9 87.917 3.000 -TBR TA1 TA2 BRC 97.959 3.000 -TBR TA3 TA2 BRC 146.363 3.000 -TBR TA4 TA2 BRC 97.370 3.000 -TBR BR5 TA2 BRC 157.556 3.000 -TBR BR9 TA2 BRC 87.282 3.000 -TBR TA6 TA2 TA1 60.021 3.000 -TBR TA6 TA2 TA3 90.677 3.000 -TBR TA6 TA2 TA4 60.204 3.000 -TBR TA6 TA2 BR5 146.742 3.000 -TBR TA6 TA2 BR9 97.327 3.000 -TBR TA6 TA2 BRC 55.692 3.000 -TBR TA2 TA6 TA1 59.623 3.000 -TBR TA2 TA6 BR4 97.960 3.000 -TBR TA2 TA6 BR8 97.387 3.000 -TBR TA2 TA6 BRB 144.725 3.000 -TBR TA2 TA6 BRC 55.035 3.000 -TBR TA2 TA6 TA4 59.489 3.000 -TBR TA2 TA6 TA5 89.312 3.000 -TBR TA1 TA6 BR4 55.893 3.000 -TBR TA1 TA6 BR8 144.762 3.000 -TBR BR4 TA6 BR8 159.323 3.000 -TBR TA1 TA6 BRB 97.075 3.000 -TBR BR4 TA6 BRB 87.441 3.000 -TBR BR8 TA6 BRB 88.001 3.000 -TBR TA1 TA6 BRC 97.199 3.000 -TBR BR4 TA6 BRC 89.314 3.000 -TBR BR8 TA6 BRC 88.194 3.000 -TBR BRB TA6 BRC 160.239 3.000 -TBR TA1 TA6 TA4 89.378 3.000 -TBR BR4 TA6 TA4 145.266 3.000 -TBR BR8 TA6 TA4 55.388 3.000 -TBR BRB TA6 TA4 97.362 3.000 -TBR BRC TA6 TA4 96.387 3.000 -TBR TA1 TA6 TA5 59.710 3.000 -TBR BR4 TA6 TA5 97.158 3.000 -TBR BR8 TA6 TA5 96.799 3.000 -TBR BRB TA6 TA5 55.413 3.000 -TBR BRC TA6 TA5 144.341 3.000 -TBR TA4 TA6 TA5 59.662 3.000 -TBR TA6 TA1 TA2 60.356 3.000 -TBR TA6 TA1 TA3 90.663 3.000 -TBR TA6 TA1 TA5 60.105 3.000 -TBR TA6 TA1 BR1 98.119 3.000 -TBR TA6 TA1 BR2 146.705 3.000 -TBR TA6 TA1 BR3 97.766 3.000 -TBR TA6 TA1 BR4 55.455 3.000 -TBR TA2 TA1 TA3 59.976 3.000 -TBR TA2 TA1 TA5 89.961 3.000 -TBR TA3 TA1 TA5 60.285 3.000 -TBR TA2 TA1 BR1 55.750 3.000 -TBR TA3 TA1 BR1 96.886 3.000 -TBR TA5 TA1 BR1 145.703 3.000 -TBR TA2 TA1 BR2 97.477 3.000 -TBR TA3 TA1 BR2 56.045 3.000 -TBR TA5 TA1 BR2 98.442 3.000 -TBR BR1 TA1 BR2 86.621 3.000 -TBR TA2 TA1 BR3 145.911 3.000 -TBR TA3 TA1 BR3 97.593 3.000 -TBR TA5 TA1 BR3 55.952 3.000 -TBR BR1 TA1 BR3 158.317 3.000 -TBR BR2 TA1 BR3 88.170 3.000 -TBR TA2 TA1 BR4 98.192 3.000 -TBR TA3 TA1 BR4 146.113 3.000 -TBR TA5 TA1 BR4 97.141 3.000 -TBR BR1 TA1 BR4 89.339 3.000 -TBR BR2 TA1 BR4 157.840 3.000 -TBR BR3 TA1 BR4 87.594 3.000 -TBR TA6 BR4 TA1 60.000 3.000 -TBR TA6 BR8 TA4 60.000 3.000 -TBR TA6 BRB TA5 60.000 3.000 -TBR TA6 BRC TA2 60.000 3.000 -TBR TA6 TA4 BRA 146.068 3.000 -TBR TA6 TA4 BR9 97.617 3.000 -TBR TA6 TA4 TA2 60.306 3.000 -TBR TA6 TA4 TA3 90.628 3.000 -TBR TA6 TA4 TA5 60.012 3.000 -TBR TA6 TA4 BR7 96.934 3.000 -TBR TA6 TA4 BR8 56.066 3.000 -TBR BRA TA4 BR9 87.516 3.000 -TBR TA2 TA4 TA3 60.062 3.000 -TBR TA2 TA4 TA5 89.985 3.000 -TBR TA3 TA4 TA5 60.329 3.000 -TBR TA2 TA4 BR7 145.718 3.000 -TBR TA3 TA4 BR7 98.095 3.000 -TBR TA5 TA4 BR7 55.738 3.000 -TBR TA2 TA4 BR8 98.470 3.000 -TBR TA3 TA4 BR8 146.691 3.000 -TBR TA5 TA4 BR8 97.528 3.000 -TBR BR7 TA4 BR8 86.685 3.000 -TBR BRA TA4 TA2 97.073 3.000 -TBR BR9 TA4 TA2 55.902 3.000 -TBR BRA TA4 TA3 55.445 3.000 -TBR BR9 TA4 TA3 97.675 3.000 -TBR BRA TA4 TA5 98.141 3.000 -TBR BR9 TA4 TA5 145.886 3.000 -TBR BRA TA4 BR7 89.307 3.000 -TBR BR9 TA4 BR7 158.360 3.000 -TBR BRA TA4 BR8 157.864 3.000 -TBR BR9 TA4 BR8 88.239 3.000 -TBR TA4 BRA TA3 60.000 3.000 -TBR TA4 BR9 TA2 60.000 3.000 -TBR TA6 TA5 BR3 97.516 3.000 -TBR TA6 TA5 BR6 146.372 3.000 -TBR TA6 TA5 BR7 97.333 3.000 -TBR TA6 TA5 TA3 90.669 3.000 -TBR TA6 TA5 TA1 60.185 3.000 -TBR TA6 TA5 TA4 60.326 3.000 -TBR TA6 TA5 BRB 56.026 3.000 -TBR BR3 TA5 BR6 87.235 3.000 -TBR BR3 TA5 BR7 158.469 3.000 -TBR BR6 TA5 BR7 88.992 3.000 -TBR BR3 TA5 TA3 97.236 3.000 -TBR BR6 TA5 TA3 55.710 3.000 -TBR BR7 TA5 TA3 98.092 3.000 -TBR TA1 TA5 TA4 90.032 3.000 -TBR TA1 TA5 BRB 97.853 3.000 -TBR TA4 TA5 BRB 98.283 3.000 -TBR BR3 TA5 TA1 55.512 3.000 -TBR BR6 TA5 TA1 97.387 3.000 -TBR BR7 TA5 TA1 146.013 3.000 -TBR TA3 TA5 TA1 60.215 3.000 -TBR BR3 TA5 TA4 145.542 3.000 -TBR BR6 TA5 TA4 98.048 3.000 -TBR BR7 TA5 TA4 55.988 3.000 -TBR TA3 TA5 TA4 60.085 3.000 -TBR BR3 TA5 BRB 87.945 3.000 -TBR BR6 TA5 BRB 157.585 3.000 -TBR BR7 TA5 BRB 87.511 3.000 -TBR TA3 TA5 BRB 146.694 3.000 -TBR TA5 BR3 TA1 60.000 3.000 -TBR TA5 BR6 TA3 60.000 3.000 -TBR TA5 BR7 TA4 60.000 3.000 -TBR TA5 TA3 BR2 97.426 3.000 -TBR TA5 TA3 BR5 144.697 3.000 -TBR TA5 TA3 TA1 59.500 3.000 -TBR TA5 TA3 TA2 89.343 3.000 -TBR TA5 TA3 TA4 59.586 3.000 -TBR TA5 TA3 BR6 55.015 3.000 -TBR TA5 TA3 BRA 97.908 3.000 -TBR BR2 TA3 BR5 88.055 3.000 -TBR TA1 TA3 TA2 59.690 3.000 -TBR TA1 TA3 TA4 89.331 3.000 -TBR TA2 TA3 TA4 59.690 3.000 -TBR TA1 TA3 BR6 96.379 3.000 -TBR TA2 TA3 BR6 144.353 3.000 -TBR TA4 TA3 BR6 97.186 3.000 -TBR TA1 TA3 BRA 145.218 3.000 -TBR TA2 TA3 BRA 97.113 3.000 -TBR TA4 TA3 BRA 55.892 3.000 -TBR BR6 TA3 BRA 89.311 3.000 -TBR BR2 TA3 TA1 55.429 3.000 -TBR BR5 TA3 TA1 97.380 3.000 -TBR BR2 TA3 TA2 96.839 3.000 -TBR BR5 TA3 TA2 55.354 3.000 -TBR BR2 TA3 TA4 144.757 3.000 -TBR BR5 TA3 TA4 97.024 3.000 -TBR BR2 TA3 BR6 88.194 3.000 -TBR BR5 TA3 BR6 160.287 3.000 -TBR BR2 TA3 BRA 159.330 3.000 -TBR BR5 TA3 BRA 87.409 3.000 -TBR TA3 BR2 TA1 60.000 3.000 -TBR TA3 BR5 TA2 60.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -TBR var_1 BR1 TA2 TA3 TA5 98.240 20.000 1 -TBR var_2 BR1 TA2 TA4 TA6 55.892 20.000 1 -TBR var_3 TA1 TA2 BR5 TA3 0.000 20.000 1 -TBR var_4 TA1 TA2 BR9 TA4 0.000 20.000 1 -TBR var_5 BR1 TA2 BRC TA6 0.000 20.000 1 -TBR var_6 BR1 TA2 TA6 TA5 -97.525 20.000 1 -TBR var_7 TA6 TA1 TA2 BR1 125.737 20.000 1 -TBR var_8 TA6 TA1 TA3 TA5 -54.513 20.000 1 -TBR var_9 TA6 TA1 BR1 TA2 0.000 20.000 1 -TBR var_10 TA6 TA1 BR2 TA3 0.000 20.000 1 -TBR var_11 TA6 TA1 BR3 TA5 0.000 20.000 1 -TBR var_12 TA2 TA6 BR4 TA1 0.000 20.000 1 -TBR var_13 TA2 TA6 BR8 TA4 0.000 20.000 1 -TBR var_14 TA1 TA6 BRB TA5 0.000 20.000 1 -TBR var_15 TA2 TA6 TA4 BR9 -43.335 20.000 1 -TBR var_16 BR9 TA4 BR7 TA5 0.000 20.000 1 -TBR var_17 TA6 TA4 BRA TA3 0.000 20.000 1 -TBR var_18 TA2 TA4 BR9 TA2 0.000 20.000 1 -TBR var_19 TA2 TA6 TA5 TA3 0.042 20.000 1 -TBR var_20 TA6 TA5 BR3 TA1 0.000 20.000 1 -TBR var_21 TA6 TA5 BR6 TA3 0.000 20.000 1 -TBR var_22 TA1 TA5 BR7 TA4 0.000 20.000 1 -TBR var_23 TA6 TA5 TA3 BR5 -0.402 20.000 1 -TBR var_24 TA5 TA3 TA4 TA6 54.443 20.000 1 -TBR var_25 TA2 TA3 BRA TA4 0.000 20.000 1 -TBR var_26 TA5 TA3 BR2 TA1 0.000 20.000 1 -TBR var_27 TA1 TA3 BR5 TA2 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -TBR chir_01 BR1 . . TA2 cross6 TA1 . . . . -TBR chir_02 BR2 . . TA3 cross6 TA1 . . . . -TBR chir_03 BR3 . . TA5 cross6 TA1 . . . . -TBR chir_04 BR4 . . TA6 cross6 TA1 . . . . -TBR chir_05 BR5 . . TA3 cross6 TA2 . . . . -TBR chir_06 BR6 . . TA5 cross6 TA3 . . . . -TBR chir_07 BR7 . . TA5 cross6 TA4 . . . . -TBR chir_08 BR8 . . TA6 cross6 TA4 . . . . -TBR chir_09 BR9 . . TA4 cross6 TA2 . . . . -TBR chir_10 BRA . . TA4 cross6 TA3 . . . . -TBR chir_11 BRB . . TA6 cross6 TA5 . . . . -TBR chir_12 BRC . . TA6 cross6 TA2 . . . . +TBR BR2 TA1 BR3 90.0 5.0 +TBR BR2 TA1 BR1 90.0 5.0 +TBR BR2 TA1 BR4 180.0 5.0 +TBR BR3 TA1 BR1 180.0 5.0 +TBR BR3 TA1 BR4 90.0 5.0 +TBR BR1 TA1 BR4 90.0 5.0 +TBR BR5 TA2 BR1 84.852 5.0 +TBR BR5 TA2 BR9 92.382 5.0 +TBR BR5 TA2 BRC 175.447 5.0 +TBR BR1 TA2 BR9 174.615 5.0 +TBR BR1 TA2 BRC 97.654 5.0 +TBR BR9 TA2 BRC 85.421 5.0 +TBR BR2 TA3 BR5 90.0 5.0 +TBR BR2 TA3 BR6 90.0 5.0 +TBR BR2 TA3 BRA 180.0 5.0 +TBR BR5 TA3 BR6 180.0 5.0 +TBR BR5 TA3 BRA 90.0 5.0 +TBR BR6 TA3 BRA 90.0 5.0 +TBR BR8 TA4 BR9 90.0 5.0 +TBR BR8 TA4 BR7 90.0 5.0 +TBR BR8 TA4 BRA 180.0 5.0 +TBR BR9 TA4 BR7 180.0 5.0 +TBR BR9 TA4 BRA 90.0 5.0 +TBR BR7 TA4 BRA 90.0 5.0 +TBR BR6 TA5 BR3 90.0 5.0 +TBR BR6 TA5 BR7 90.0 5.0 +TBR BR6 TA5 BRB 180.0 5.0 +TBR BR3 TA5 BR7 180.0 5.0 +TBR BR3 TA5 BRB 90.0 5.0 +TBR BR7 TA5 BRB 90.0 5.0 +TBR BR8 TA6 BRC 90.0 5.0 +TBR BR8 TA6 BR4 180.0 5.0 +TBR BR8 TA6 BRB 90.0 5.0 +TBR BRC TA6 BR4 90.0 5.0 +TBR BRC TA6 BRB 180.0 5.0 +TBR BR4 TA6 BRB 90.0 5.0 diff --git a/t/TCN.cif b/t/TCN.cif index 21b1efba02..68103dcc1a 100644 --- a/t/TCN.cif +++ b/t/TCN.cif @@ -7,27 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TCN TCN 'TETRACYANONICKELATE ION ' NON-POLYMER 9 9 . +TCN TCN "TETRACYANONICKELATE ION" NON-POLYMER 8 8 . data_comp_TCN + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TCN N4 N NS 0.000 0.000 0.000 0.000 -TCN C4 C CSP 0.000 -1.126 0.000 -0.157 -TCN NI NI NI -2.000 -3.288 0.000 -0.458 -TCN C1 C CSP 0.000 -4.152 1.783 0.461 -TCN N1 N NS 0.000 -4.601 2.711 0.939 -TCN C2 C CSP 0.000 -4.152 -1.783 0.461 -TCN N2 N NS 0.000 -4.601 -2.711 0.939 -TCN C3 C CSP 0.000 -3.725 0.000 -2.598 -TCN N3 N NS 0.000 -3.952 0.000 -3.712 +TCN NI NI NI NI 4.00 27.808 35.621 18.289 +TCN C1 C1 C C -1 28.822 34.947 16.869 +TCN N1 N1 N NSP 0 29.498 34.498 15.919 +TCN C2 C2 C C -1 26.751 36.579 17.079 +TCN N2 N2 N NSP 0 26.045 37.217 16.269 +TCN C3 C3 C C -1 26.795 36.297 19.708 +TCN N3 N3 N NSP 0 26.121 36.749 20.659 +TCN C4 C4 C C -1 28.862 34.661 19.498 +TCN N4 N4 N NSP 0 29.564 34.018 20.308 loop_ _chem_comp_tree.comp_id @@ -36,32 +38,46 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TCN N4 n/a C4 START -TCN C4 N4 NI . -TCN NI C4 C3 . -TCN C1 NI N1 . -TCN N1 C1 . . -TCN C2 NI N2 . -TCN N2 C2 . . -TCN C3 NI N3 . -TCN N3 C3 . END +TCN C4 N4 NI . +TCN NI C4 C3 . +TCN C1 NI N1 . +TCN N1 C1 . . +TCN C2 NI N2 . +TCN N2 C2 . . +TCN C3 NI N3 . +TCN N3 C3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TCN C1 C(N) +TCN N1 N(C) +TCN C2 C(N) +TCN N2 N(C) +TCN C3 C(N) +TCN N3 N(C) +TCN C4 C(N) +TCN N4 N(C) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TCN C1 NI single 1.990 0.020 1.990 0.020 -TCN C2 NI single 1.990 0.020 1.990 0.020 -TCN C3 NI single 1.990 0.020 1.990 0.020 -TCN NI C4 single 1.990 0.020 1.990 0.020 -TCN N1 C1 triple 1.158 0.020 1.158 0.020 -TCN N2 C2 triple 1.158 0.020 1.158 0.020 -TCN N3 C3 triple 1.158 0.020 1.158 0.020 -TCN C4 N4 triple 1.158 0.020 1.158 0.020 +TCN NI C1 SING n 1.87 0.02 1.87 0.02 +TCN NI C2 SING n 1.87 0.02 1.87 0.02 +TCN NI C3 SING n 1.87 0.02 1.87 0.02 +TCN NI C4 SING n 1.87 0.02 1.87 0.02 +TCN C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 +TCN C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +TCN C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 +TCN C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ _chem_comp_angle.comp_id @@ -70,38 +86,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TCN N4 C4 NI 180.000 3.000 -TCN C4 NI C1 90.000 3.000 -TCN C4 NI C2 90.000 3.000 -TCN C4 NI C3 90.000 3.000 -TCN C1 NI C2 90.000 3.000 -TCN C1 NI C3 90.000 3.000 -TCN C2 NI C3 90.000 3.000 -TCN NI C1 N1 180.000 3.000 -TCN NI C2 N2 180.000 3.000 -TCN NI C3 N3 180.000 3.000 +TCN NI C1 N1 180.00 5.0 +TCN NI C2 N2 180.00 5.0 +TCN NI C3 N3 180.00 5.0 +TCN NI C4 N4 180.00 5.0 +TCN C1 NI C2 90.013 1.9 +TCN C1 NI C3 180.0 3.591 +TCN C1 NI C4 90.013 1.9 +TCN C2 NI C3 90.013 1.9 +TCN C2 NI C4 180.0 3.591 +TCN C3 NI C4 90.013 1.9 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -TCN var_1 N4 C4 NI C3 0.000 20.000 1 -TCN var_2 C4 NI C1 N1 59.997 20.000 1 -TCN var_3 C4 NI C2 N2 -59.997 20.000 1 -TCN var_4 C4 NI C3 N3 180.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TCN acedrg 290 "dictionary generator" +TCN acedrg_database 12 "data source" +TCN rdkit 2019.09.1 "Chemoinformatics tool" +TCN servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -TCN chir_01 NI C4 C1 C2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +TCN servalcat 0.4.62 'optimization tool' diff --git a/t/TDJ.cif b/t/TDJ.cif new file mode 100644 index 0000000000..2204c6a70e --- /dev/null +++ b/t/TDJ.cif @@ -0,0 +1,503 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +TDJ TDJ . NON-POLYMER 51 31 . + +data_comp_TDJ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +TDJ RU RU RU RU 2.00 12.375 5.442 -10.597 +TDJ C1 C1 C CH2 0 6.646 -1.257 -12.477 +TDJ C11 C11 C CR15 -1 14.278 5.331 -9.550 +TDJ C12 C12 C CR15 0 14.447 4.835 -10.864 +TDJ C13 C13 C CR15 0 13.613 3.703 -11.014 +TDJ C14 C14 C CR15 0 12.929 3.499 -9.793 +TDJ C15 C15 C CR15 0 13.340 4.505 -8.888 +TDJ C16 C16 C CR15 0 11.574 7.463 -10.708 +TDJ C17 C17 C CR15 0 10.641 6.635 -10.059 +TDJ C18 C18 C CR5 0 10.239 5.636 -10.950 +TDJ C20 C20 C CR15 -1 11.748 6.967 -12.015 +TDJ C31 C31 C CH1 0 5.332 2.156 -14.435 +TDJ C34 C34 C CH1 0 5.172 0.676 -14.019 +TDJ O67 O67 O O 0 3.182 3.184 -14.121 +TDJ C32 C32 C C 0 4.014 2.758 -14.957 +TDJ S49 S49 S S2 0 6.832 -0.025 -13.792 +TDJ C50 C50 C CR6 0 5.306 -1.291 -11.798 +TDJ C52 C52 C C2 0 4.840 -2.427 -11.246 +TDJ C51 C51 C CR6 0 4.562 -0.126 -11.768 +TDJ C63 C63 C C 0 4.041 0.468 -10.467 +TDJ O65 O65 O O 0 4.900 0.841 -9.646 +TDJ O64 O64 O OC -1 2.802 0.527 -10.343 +TDJ N33 N33 N NRD6 0 4.257 0.567 -12.871 +TDJ N30 N30 N NH1 0 5.901 2.994 -13.380 +TDJ C27 C27 C C 0 6.811 3.973 -13.565 +TDJ O29 O29 O O 0 7.199 4.340 -14.685 +TDJ C26 C26 C CH2 0 7.381 4.619 -12.320 +TDJ C25 C25 C CH2 0 8.512 3.817 -11.683 +TDJ C24 C24 C C 0 9.269 4.578 -10.620 +TDJ O28 O28 O O 0 9.055 4.286 -9.454 +TDJ C19 C19 C CR15 0 10.921 5.838 -12.157 +TDJ O1 O1 O OC -1 3.845 2.785 -16.198 +TDJ H1 H1 H H 0 7.335 -1.092 -11.801 +TDJ H2 H2 H H 0 6.835 -2.140 -12.856 +TDJ HC11 HC11 H H 0 14.714 6.079 -9.181 +TDJ HC12 HC12 H H 0 15.014 5.195 -11.522 +TDJ HC13 HC13 H H 0 13.528 3.178 -11.790 +TDJ HC14 HC14 H H 0 12.309 2.814 -9.614 +TDJ HC15 HC15 H H 0 13.042 4.607 -8.002 +TDJ HC16 HC16 H H 0 12.003 8.214 -10.337 +TDJ HC17 HC17 H H 0 10.334 6.730 -9.173 +TDJ HC20 HC20 H H 0 12.316 7.326 -12.674 +TDJ H11 H11 H H 0 5.952 2.191 -15.208 +TDJ H12 H12 H H 0 4.742 0.204 -14.780 +TDJ H14 H14 H H 0 3.988 -2.455 -10.817 +TDJ H15 H15 H H 0 5.339 -3.242 -11.259 +TDJ H18 H18 H H 0 5.636 2.837 -12.558 +TDJ H19 H19 H H 0 6.670 4.732 -11.658 +TDJ H20 H20 H H 0 7.723 5.507 -12.549 +TDJ H21 H21 H H 0 9.140 3.543 -12.385 +TDJ H22 H22 H H 0 8.138 3.002 -11.287 +TDJ HC19 HC19 H H 0 10.841 5.307 -12.932 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TDJ C1 C[6](C[6]C[6]C)(S[6]C[6])(H)2{1|C<3>,1|C<4>,1|H<1>,1|N<2>} +TDJ C11 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C12 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +TDJ C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +TDJ C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +TDJ C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} +TDJ C20 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +TDJ C31 C(C[6]N[6]S[6]H)(COO)(NCH)(H) +TDJ C34 C[6](N[6]C[6])(S[6]C[6])(CCHN)(H){2|C<3>,2|H<1>} +TDJ O67 O(CCO) +TDJ C32 C(CC[6]HN)(O)2 +TDJ S49 S[6](C[6]C[6]HH)(C[6]N[6]CH){2|C<3>} +TDJ C50 C[6](C[6]S[6]HH)(C[6]N[6]C)(CHH){1|C<4>} +TDJ C52 C(C[6]C[6]2)(H)2 +TDJ C51 C[6](C[6]C[6]C)(N[6]C[6])(COO){1|C<4>,1|S<2>,3|H<1>} +TDJ C63 C(C[6]C[6]N[6])(O)2 +TDJ O65 O(CC[6]O) +TDJ O64 O(CC[6]O) +TDJ N33 N[6](C[6]S[6]CH)(C[6]C[6]C){1|C<3>,1|C<4>} +TDJ N30 N(CC[6]CH)(CCO)(H) +TDJ C27 C(CCHH)(NCH)(O) +TDJ O29 O(CCN) +TDJ C26 C(CCHH)(CNO)(H)2 +TDJ C25 C(CC[5a]O)(CCHH)(H)2 +TDJ C24 C(C[5a]C[5a]2)(CCHH)(O) +TDJ O28 O(CC[5a]C) +TDJ C19 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +TDJ O1 O(CCO) +TDJ H1 H(C[6]C[6]S[6]H) +TDJ H2 H(C[6]C[6]S[6]H) +TDJ HC11 H(C[5a]C[5a]2) +TDJ HC12 H(C[5a]C[5a]2) +TDJ HC13 H(C[5a]C[5a]2) +TDJ HC14 H(C[5a]C[5a]2) +TDJ HC15 H(C[5a]C[5a]2) +TDJ HC16 H(C[5a]C[5a]2) +TDJ HC17 H(C[5a]C[5a]2) +TDJ HC20 H(C[5a]C[5a]2) +TDJ H11 H(CC[6]CN) +TDJ H12 H(C[6]N[6]S[6]C) +TDJ H14 H(CC[6]H) +TDJ H15 H(CC[6]H) +TDJ H18 H(NCC) +TDJ H19 H(CCCH) +TDJ H20 H(CCCH) +TDJ H21 H(CCCH) +TDJ H22 H(CCCH) +TDJ HC19 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +TDJ C11 RU SING n 2.18 0.03 2.18 0.03 +TDJ C12 RU SING n 2.18 0.03 2.18 0.03 +TDJ C13 RU SING n 2.18 0.03 2.18 0.03 +TDJ C14 RU SING n 2.18 0.03 2.18 0.03 +TDJ C15 RU SING n 2.18 0.03 2.18 0.03 +TDJ C16 RU SING n 2.18 0.03 2.18 0.03 +TDJ C17 RU SING n 2.18 0.03 2.18 0.03 +TDJ C18 RU SING n 2.18 0.03 2.18 0.03 +TDJ C20 RU SING n 2.18 0.03 2.18 0.03 +TDJ RU C19 SING n 2.18 0.03 2.18 0.03 +TDJ C1 S49 SINGLE n 1.807 0.0112 1.807 0.0112 +TDJ C1 C50 SINGLE n 1.498 0.0100 1.498 0.0100 +TDJ C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 +TDJ C11 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +TDJ C12 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 +TDJ C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 +TDJ C14 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 +TDJ C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +TDJ C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 +TDJ C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 +TDJ C18 C24 SINGLE n 1.469 0.0100 1.469 0.0100 +TDJ C18 C19 DOUBLE y 1.390 0.0153 1.390 0.0153 +TDJ C20 C19 SINGLE y 1.404 0.0200 1.404 0.0200 +TDJ C31 C34 SINGLE n 1.533 0.0200 1.533 0.0200 +TDJ C31 C32 SINGLE n 1.538 0.0100 1.538 0.0100 +TDJ C31 N30 SINGLE n 1.456 0.0100 1.456 0.0100 +TDJ C34 S49 SINGLE n 1.812 0.0101 1.812 0.0101 +TDJ C34 N33 SINGLE n 1.464 0.0137 1.464 0.0137 +TDJ O67 C32 DOUBLE n 1.252 0.0173 1.252 0.0173 +TDJ C50 C52 DOUBLE n 1.331 0.0200 1.331 0.0200 +TDJ C50 C51 SINGLE n 1.365 0.0200 1.365 0.0200 +TDJ C51 C63 SINGLE n 1.521 0.0100 1.521 0.0100 +TDJ C51 N33 DOUBLE n 1.324 0.0200 1.324 0.0200 +TDJ C63 O65 DOUBLE n 1.246 0.0157 1.246 0.0157 +TDJ C63 O64 SINGLE n 1.246 0.0157 1.246 0.0157 +TDJ N30 C27 SINGLE n 1.337 0.0112 1.337 0.0112 +TDJ C27 O29 DOUBLE n 1.234 0.0183 1.234 0.0183 +TDJ C27 C26 SINGLE n 1.511 0.0100 1.511 0.0100 +TDJ C26 C25 SINGLE n 1.525 0.0100 1.525 0.0100 +TDJ C25 C24 SINGLE n 1.508 0.0100 1.508 0.0100 +TDJ C24 O28 DOUBLE n 1.220 0.0100 1.220 0.0100 +TDJ C32 O1 SINGLE n 1.252 0.0173 1.252 0.0173 +TDJ C1 H1 SINGLE n 1.092 0.0100 0.979 0.0151 +TDJ C1 H2 SINGLE n 1.092 0.0100 0.979 0.0151 +TDJ C11 HC11 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C12 HC12 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C13 HC13 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C14 HC14 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C15 HC15 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C16 HC16 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C17 HC17 SINGLE n 1.085 0.0150 0.943 0.0157 +TDJ C20 HC20 SINGLE n 1.085 0.0150 0.941 0.0156 +TDJ C31 H11 SINGLE n 1.092 0.0100 0.991 0.0200 +TDJ C34 H12 SINGLE n 1.092 0.0100 0.994 0.0180 +TDJ C52 H14 SINGLE n 1.085 0.0150 0.954 0.0200 +TDJ C52 H15 SINGLE n 1.085 0.0150 0.954 0.0200 +TDJ N30 H18 SINGLE n 1.013 0.0120 0.872 0.0200 +TDJ C26 H19 SINGLE n 1.092 0.0100 0.978 0.0151 +TDJ C26 H20 SINGLE n 1.092 0.0100 0.978 0.0151 +TDJ C25 H21 SINGLE n 1.092 0.0100 0.981 0.0125 +TDJ C25 H22 SINGLE n 1.092 0.0100 0.981 0.0125 +TDJ C19 HC19 SINGLE n 1.085 0.0150 0.943 0.0157 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +TDJ S49 C1 C50 114.599 3.00 +TDJ S49 C1 H1 108.909 1.50 +TDJ S49 C1 H2 108.909 1.50 +TDJ C50 C1 H1 109.223 1.50 +TDJ C50 C1 H2 109.223 1.50 +TDJ H1 C1 H2 108.281 2.84 +TDJ C12 C11 C15 108.000 1.50 +TDJ C12 C11 HC11 126.000 2.30 +TDJ C15 C11 HC11 126.000 2.30 +TDJ C11 C12 C13 108.000 1.50 +TDJ C11 C12 HC12 126.000 2.30 +TDJ C13 C12 HC12 126.000 2.30 +TDJ C12 C13 C14 108.000 1.50 +TDJ C12 C13 HC13 126.000 2.30 +TDJ C14 C13 HC13 126.000 2.30 +TDJ C13 C14 C15 108.000 1.50 +TDJ C13 C14 HC14 126.000 2.30 +TDJ C15 C14 HC14 126.000 2.30 +TDJ C11 C15 C14 108.000 1.50 +TDJ C11 C15 HC15 126.000 2.30 +TDJ C14 C15 HC15 126.000 2.30 +TDJ C17 C16 C20 108.006 1.50 +TDJ C17 C16 HC16 125.997 2.30 +TDJ C20 C16 HC16 125.997 2.30 +TDJ C16 C17 C18 108.153 1.50 +TDJ C16 C17 HC17 126.343 2.30 +TDJ C18 C17 HC17 125.505 3.00 +TDJ C17 C18 C24 126.159 3.00 +TDJ C17 C18 C19 107.682 2.33 +TDJ C24 C18 C19 126.159 3.00 +TDJ C16 C20 C19 108.006 1.50 +TDJ C16 C20 HC20 125.997 2.30 +TDJ C19 C20 HC20 125.997 2.30 +TDJ C34 C31 C32 113.324 3.00 +TDJ C34 C31 N30 112.240 3.00 +TDJ C34 C31 H11 109.325 1.50 +TDJ C32 C31 N30 111.403 3.00 +TDJ C32 C31 H11 107.983 3.00 +TDJ N30 C31 H11 107.725 1.50 +TDJ C31 C34 S49 108.652 3.00 +TDJ C31 C34 N33 108.799 3.00 +TDJ C31 C34 H12 107.605 3.00 +TDJ S49 C34 N33 113.993 3.00 +TDJ S49 C34 H12 108.105 1.50 +TDJ N33 C34 H12 107.202 1.50 +TDJ C31 C32 O67 117.328 3.00 +TDJ C31 C32 O1 117.328 3.00 +TDJ O67 C32 O1 125.345 3.00 +TDJ C1 S49 C34 99.251 3.00 +TDJ C1 C50 C52 119.391 3.00 +TDJ C1 C50 C51 119.986 3.00 +TDJ C52 C50 C51 120.623 3.00 +TDJ C50 C52 H14 121.271 2.78 +TDJ C50 C52 H15 121.271 2.78 +TDJ H14 C52 H15 117.458 3.00 +TDJ C50 C51 C63 121.349 3.00 +TDJ C50 C51 N33 121.803 3.00 +TDJ C63 C51 N33 116.848 3.00 +TDJ C51 C63 O65 116.343 1.50 +TDJ C51 C63 O64 116.343 1.50 +TDJ O65 C63 O64 127.315 2.24 +TDJ C34 N33 C51 118.677 3.00 +TDJ C31 N30 C27 123.608 1.69 +TDJ C31 N30 H18 117.935 1.50 +TDJ C27 N30 H18 118.457 3.00 +TDJ N30 C27 O29 122.549 1.64 +TDJ N30 C27 C26 115.965 2.17 +TDJ O29 C27 C26 121.487 1.50 +TDJ C27 C26 C25 112.594 3.00 +TDJ C27 C26 H19 108.933 1.50 +TDJ C27 C26 H20 108.933 1.50 +TDJ C25 C26 H19 108.258 1.50 +TDJ C25 C26 H20 108.258 1.50 +TDJ H19 C26 H20 107.827 1.56 +TDJ C26 C25 C24 113.239 1.50 +TDJ C26 C25 H21 108.912 1.50 +TDJ C26 C25 H22 108.912 1.50 +TDJ C24 C25 H21 108.902 1.50 +TDJ C24 C25 H22 108.902 1.50 +TDJ H21 C25 H22 107.610 1.50 +TDJ C18 C24 C25 119.198 3.00 +TDJ C18 C24 O28 120.486 1.50 +TDJ C25 C24 O28 120.316 3.00 +TDJ C18 C19 C20 108.153 1.50 +TDJ C18 C19 HC19 125.505 3.00 +TDJ C20 C19 HC19 126.343 2.30 +TDJ C12 RU C13 38.456 3.598 +TDJ C12 RU C18 159.585 6.968 +TDJ C12 RU C20 112.144 3.895 +TDJ C12 RU C19 126.204 5.731 +TDJ C12 RU C14 64.366 3.069 +TDJ C12 RU C15 64.366 3.069 +TDJ C12 RU C16 126.204 5.731 +TDJ C12 RU C17 159.585 6.968 +TDJ C12 RU C11 38.456 3.598 +TDJ C13 RU C18 126.204 5.731 +TDJ C13 RU C20 126.204 5.731 +TDJ C13 RU C19 112.144 3.895 +TDJ C13 RU C14 38.456 3.598 +TDJ C13 RU C15 64.366 3.069 +TDJ C13 RU C16 159.585 6.968 +TDJ C13 RU C17 159.585 6.968 +TDJ C13 RU C11 64.366 3.069 +TDJ C18 RU C20 64.366 3.069 +TDJ C18 RU C19 38.456 3.598 +TDJ C18 RU C14 112.144 3.895 +TDJ C18 RU C15 126.204 5.731 +TDJ C18 RU C16 64.366 3.069 +TDJ C18 RU C17 38.456 3.598 +TDJ C18 RU C11 159.585 6.968 +TDJ C20 RU C19 38.456 3.598 +TDJ C20 RU C14 159.585 6.968 +TDJ C20 RU C15 159.585 6.968 +TDJ C20 RU C16 38.456 3.598 +TDJ C20 RU C17 64.366 3.069 +TDJ C20 RU C11 126.204 5.731 +TDJ C19 RU C14 126.204 5.731 +TDJ C19 RU C15 159.585 6.968 +TDJ C19 RU C16 64.366 3.069 +TDJ C19 RU C17 64.366 3.069 +TDJ C19 RU C11 159.585 6.968 +TDJ C14 RU C15 38.456 3.598 +TDJ C14 RU C16 159.585 6.968 +TDJ C14 RU C17 126.204 5.731 +TDJ C14 RU C11 64.366 3.069 +TDJ C15 RU C16 126.204 5.731 +TDJ C15 RU C17 112.144 3.895 +TDJ C15 RU C11 38.456 3.598 +TDJ C16 RU C17 38.456 3.598 +TDJ C16 RU C11 112.144 3.895 +TDJ C17 RU C11 126.204 5.731 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +TDJ sp3_sp3_1 C50 C1 S49 C34 60.000 10.0 3 +TDJ sp2_sp3_7 C52 C50 C1 S49 180.000 20.0 6 +TDJ sp3_sp3_7 C32 C31 C34 S49 180.000 10.0 3 +TDJ sp2_sp3_11 O67 C32 C31 N30 120.000 20.0 6 +TDJ sp2_sp3_17 C27 N30 C31 C32 120.000 20.0 6 +TDJ sp3_sp3_5 C31 C34 S49 C1 180.000 10.0 3 +TDJ sp2_sp3_2 C51 N33 C34 C31 120.000 20.0 6 +TDJ sp2_sp2_51 C1 C50 C52 H14 180.000 5.0 2 +TDJ sp2_sp2_54 C51 C50 C52 H15 180.000 5.0 2 +TDJ sp2_sp2_35 C1 C50 C51 N33 0.000 5.0 1 +TDJ sp2_sp2_38 C52 C50 C51 C63 0.000 5.0 1 +TDJ sp2_sp2_55 C50 C51 C63 O65 180.000 5.0 2 +TDJ sp2_sp2_58 N33 C51 C63 O64 180.000 5.0 2 +TDJ sp2_sp2_33 C50 C51 N33 C34 0.000 5.0 1 +TDJ const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 +TDJ const_sp2_sp2_4 HC11 C11 C12 HC12 0.000 0.0 1 +TDJ const_39 C12 C11 C15 C14 0.000 0.0 1 +TDJ const_42 HC11 C11 C15 HC15 0.000 0.0 1 +TDJ sp2_sp2_59 C26 C27 N30 C31 180.000 5.0 2 +TDJ sp2_sp2_62 O29 C27 N30 H18 180.000 5.0 2 +TDJ sp2_sp3_23 N30 C27 C26 C25 120.000 20.0 6 +TDJ sp3_sp3_16 C24 C25 C26 C27 180.000 10.0 3 +TDJ sp2_sp3_32 O28 C24 C25 C26 -60.000 20.0 6 +TDJ const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 +TDJ const_sp2_sp2_8 HC12 C12 C13 HC13 0.000 0.0 1 +TDJ const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 +TDJ const_12 HC13 C13 C14 HC14 0.000 0.0 1 +TDJ const_13 C13 C14 C15 C11 0.000 0.0 1 +TDJ const_16 HC14 C14 C15 HC15 0.000 0.0 1 +TDJ const_17 C20 C16 C17 C18 0.000 0.0 1 +TDJ const_20 HC16 C16 C17 HC17 0.000 0.0 1 +TDJ const_43 C17 C16 C20 C19 0.000 0.0 1 +TDJ const_46 HC16 C16 C20 HC20 0.000 0.0 1 +TDJ const_21 C16 C17 C18 C19 0.000 0.0 1 +TDJ const_24 HC17 C17 C18 C24 0.000 0.0 1 +TDJ sp2_sp2_47 C17 C18 C24 C25 180.000 5.0 2 +TDJ sp2_sp2_50 C19 C18 C24 O28 180.000 5.0 2 +TDJ const_25 C17 C18 C19 C20 0.000 0.0 1 +TDJ const_28 C24 C18 C19 HC19 0.000 0.0 1 +TDJ const_29 C18 C19 C20 C16 0.000 0.0 1 +TDJ const_32 HC19 C19 C20 HC20 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +TDJ chir_1 C31 N30 C34 C32 negative +TDJ chir_2 C34 S49 N33 C31 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +TDJ plan-1 C11 0.020 +TDJ plan-1 C12 0.020 +TDJ plan-1 C13 0.020 +TDJ plan-1 C14 0.020 +TDJ plan-1 C15 0.020 +TDJ plan-1 HC11 0.020 +TDJ plan-1 HC12 0.020 +TDJ plan-1 HC13 0.020 +TDJ plan-1 HC14 0.020 +TDJ plan-1 HC15 0.020 +TDJ plan-2 C16 0.020 +TDJ plan-2 C17 0.020 +TDJ plan-2 C18 0.020 +TDJ plan-2 C19 0.020 +TDJ plan-2 C20 0.020 +TDJ plan-2 C24 0.020 +TDJ plan-2 HC16 0.020 +TDJ plan-2 HC17 0.020 +TDJ plan-2 HC19 0.020 +TDJ plan-2 HC20 0.020 +TDJ plan-3 C31 0.020 +TDJ plan-3 C32 0.020 +TDJ plan-3 O1 0.020 +TDJ plan-3 O67 0.020 +TDJ plan-4 C1 0.020 +TDJ plan-4 C50 0.020 +TDJ plan-4 C51 0.020 +TDJ plan-4 C52 0.020 +TDJ plan-5 C50 0.020 +TDJ plan-5 C52 0.020 +TDJ plan-5 H14 0.020 +TDJ plan-5 H15 0.020 +TDJ plan-6 C50 0.020 +TDJ plan-6 C51 0.020 +TDJ plan-6 C63 0.020 +TDJ plan-6 N33 0.020 +TDJ plan-7 C51 0.020 +TDJ plan-7 C63 0.020 +TDJ plan-7 O64 0.020 +TDJ plan-7 O65 0.020 +TDJ plan-8 C27 0.020 +TDJ plan-8 C31 0.020 +TDJ plan-8 H18 0.020 +TDJ plan-8 N30 0.020 +TDJ plan-9 C26 0.020 +TDJ plan-9 C27 0.020 +TDJ plan-9 N30 0.020 +TDJ plan-9 O29 0.020 +TDJ plan-10 C18 0.020 +TDJ plan-10 C24 0.020 +TDJ plan-10 C25 0.020 +TDJ plan-10 O28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TDJ ring-1 C1 NO +TDJ ring-1 C34 NO +TDJ ring-1 S49 NO +TDJ ring-1 C50 NO +TDJ ring-1 C51 NO +TDJ ring-1 N33 NO +TDJ ring-2 C11 YES +TDJ ring-2 C12 YES +TDJ ring-2 C13 YES +TDJ ring-2 C14 YES +TDJ ring-2 C15 YES +TDJ ring-3 C16 YES +TDJ ring-3 C17 YES +TDJ ring-3 C18 YES +TDJ ring-3 C20 YES +TDJ ring-3 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TDJ acedrg 290 "dictionary generator" +TDJ acedrg_database 12 "data source" +TDJ rdkit 2019.09.1 "Chemoinformatics tool" +TDJ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +TDJ servalcat 0.4.62 'optimization tool' diff --git a/t/TIL.cif b/t/TIL.cif index 62c526ffe6..1ca4b04cd7 100644 --- a/t/TIL.cif +++ b/t/TIL.cif @@ -7,52 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TIL TIL '[2-[5-CARBOXYETHYL-2-PHENOLATO(NITRI' NON-POLYMER 34 22 . +TIL TIL "[2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHENOLATO]]CHROMIUM(III)" NON-POLYMER 33 21 . data_comp_TIL + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TIL O1A O OC -0.500 0.000 0.000 0.000 -TIL CGA C C 0.000 -0.216 -0.619 -1.065 -TIL O2A O OC -0.500 0.676 -1.318 -1.596 -TIL CBA C CH2 0.000 -1.594 -0.529 -1.704 -TIL HBA1 H H 0.000 -1.668 -1.223 -2.544 -TIL HBA2 H H 0.000 -1.782 0.487 -2.056 -TIL CAA C CH2 0.000 -2.618 -0.899 -0.648 -TIL HAA1 H H 0.000 -2.542 -0.168 0.160 -TIL HAA2 H H 0.000 -2.360 -1.889 -0.267 -TIL CC5 C CR6 0.000 -4.034 -0.915 -1.185 -TIL CC4 C CR16 0.000 -4.622 -2.122 -1.598 -TIL HC4 H H 0.000 -4.068 -3.050 -1.534 -TIL CC3 C CR16 0.000 -5.945 -2.111 -2.097 -TIL HC3 H H 0.000 -6.408 -3.023 -2.455 -TIL CC2 C CR6 0.000 -6.650 -0.889 -2.119 -TIL NB N N 0.000 -7.937 -0.649 -2.556 -TIL CB C C1 0.000 -8.682 -1.675 -2.617 -TIL HB H H 0.000 -8.276 -2.598 -2.240 -TIL CB1 C CR6 0.000 -10.053 -1.717 -3.157 -TIL CB6 C CR16 0.000 -10.771 -2.928 -3.097 -TIL HB6 H H 0.000 -10.319 -3.808 -2.657 -TIL CB5 C CR16 0.000 -12.073 -2.986 -3.612 -TIL HB5 H H 0.000 -12.629 -3.915 -3.579 -TIL CB4 C CR16 0.000 -12.652 -1.843 -4.166 -TIL HB4 H H 0.000 -13.659 -1.882 -4.562 -TIL CB3 C CR16 0.000 -11.929 -0.650 -4.209 -TIL HB3 H H 0.000 -12.381 0.231 -4.648 -TIL CB2 C CR6 0.000 -10.628 -0.574 -3.693 -TIL OB O O2 0.000 -9.957 0.612 -3.759 -TIL CR CR CR 1.000 -8.405 1.121 -2.904 -TIL OA O O2 0.000 -6.895 1.338 -1.849 -TIL CC1 C CR6 0.000 -6.055 0.265 -1.711 -TIL CC6 C CR16 0.000 -4.749 0.285 -1.233 -TIL HC6 H H 0.000 -4.295 1.212 -0.905 +TIL CR CR CR CR 2.00 -0.781 12.585 36.743 +TIL O2A O2A O OC -1 -3.365 13.417 45.822 +TIL CGA CGA C C 0 -3.342 14.178 44.832 +TIL O1A O1A O O 0 -3.904 15.293 44.790 +TIL CBA CBA C CH2 0 -2.580 13.718 43.600 +TIL CAA CAA C CH2 0 -3.442 12.870 42.677 +TIL CC5 CC5 C CR6 0 -2.727 12.403 41.426 +TIL CC6 CC6 C CR16 0 -2.796 13.148 40.254 +TIL CC1 CC1 C CR6 0 -2.088 12.672 39.034 +TIL CC2 CC2 C CR6 0 -1.370 11.476 39.100 +TIL CC3 CC3 C CR16 0 -1.325 10.767 40.293 +TIL CC4 CC4 C CR16 0 -1.991 11.220 41.420 +TIL OA OA O OC -1 -2.131 13.325 37.959 +TIL NB NB N N 0 -0.701 11.041 37.932 +TIL OB OB O OC -1 0.705 11.758 35.766 +TIL CB2 CB2 C CR6 0 0.437 10.614 35.301 +TIL CB1 CB1 C CR6 0 -0.439 9.720 35.955 +TIL CB CB C C1 0 -1.099 10.076 37.195 +TIL CB3 CB3 C CR16 0 1.035 10.184 34.089 +TIL CB4 CB4 C CR16 0 0.764 8.939 33.555 +TIL CB5 CB5 C CR16 0 -0.097 8.081 34.191 +TIL CB6 CB6 C CR16 0 -0.702 8.467 35.370 +TIL HBA1 HBA1 H H 0 -1.812 13.202 43.881 +TIL HBA2 HBA2 H H 0 -2.267 14.495 43.117 +TIL HAA1 HAA1 H H 0 -4.236 13.389 42.420 +TIL HAA2 HAA2 H H 0 -3.760 12.085 43.175 +TIL HC6 HC6 H H 0 -3.290 13.953 40.230 +TIL HC3 HC3 H H 0 -0.839 9.961 40.331 +TIL HC4 HC4 H H 0 -1.941 10.710 42.213 +TIL HB HB H H 0 -1.800 9.525 37.506 +TIL HB3 HB3 H H 0 1.627 10.764 33.643 +TIL HB4 HB4 H H 0 1.174 8.680 32.745 +TIL HB5 HB5 H H 0 -0.280 7.233 33.822 +TIL HB6 HB6 H H 0 -1.287 7.871 35.808 loop_ _chem_comp_tree.comp_id @@ -60,91 +62,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -TIL O1A n/a CGA START -TIL CGA O1A CBA . -TIL O2A CGA . . -TIL CBA CGA CAA . -TIL HBA1 CBA . . -TIL HBA2 CBA . . -TIL CAA CBA CC5 . -TIL HAA1 CAA . . -TIL HAA2 CAA . . -TIL CC5 CAA CC4 . -TIL CC4 CC5 CC3 . -TIL HC4 CC4 . . -TIL CC3 CC4 CC2 . -TIL HC3 CC3 . . -TIL CC2 CC3 NB . -TIL NB CC2 CB . -TIL CB NB CB1 . -TIL HB CB . . -TIL CB1 CB CB6 . -TIL CB6 CB1 CB5 . -TIL HB6 CB6 . . -TIL CB5 CB6 CB4 . -TIL HB5 CB5 . . -TIL CB4 CB5 CB3 . -TIL HB4 CB4 . . -TIL CB3 CB4 CB2 . -TIL HB3 CB3 . . -TIL CB2 CB3 OB . -TIL OB CB2 CR . -TIL CR OB OA . -TIL OA CR CC1 . -TIL CC1 OA CC6 . -TIL CC6 CC1 HC6 . -TIL HC6 CC6 . END -TIL CC5 CC6 . ADD -TIL CC1 CC2 . ADD -TIL CR NB . ADD -TIL CB2 CB1 . ADD +TIL O1A n/a CGA START +TIL CGA O1A CBA . +TIL O2A CGA . . +TIL CBA CGA CAA . +TIL HBA1 CBA . . +TIL HBA2 CBA . . +TIL CAA CBA CC5 . +TIL HAA1 CAA . . +TIL HAA2 CAA . . +TIL CC5 CAA CC4 . +TIL CC4 CC5 CC3 . +TIL HC4 CC4 . . +TIL CC3 CC4 CC2 . +TIL HC3 CC3 . . +TIL CC2 CC3 NB . +TIL NB CC2 CB . +TIL CB NB CB1 . +TIL HB CB . . +TIL CB1 CB CB6 . +TIL CB6 CB1 CB5 . +TIL HB6 CB6 . . +TIL CB5 CB6 CB4 . +TIL HB5 CB5 . . +TIL CB4 CB5 CB3 . +TIL HB4 CB4 . . +TIL CB3 CB4 CB2 . +TIL HB3 CB3 . . +TIL CB2 CB3 OB . +TIL OB CB2 CR . +TIL CR OB OA . +TIL OA CR CC1 . +TIL CC1 OA CC6 . +TIL CC6 CC1 HC6 . +TIL HC6 CC6 . END +TIL CC5 CC6 . ADD +TIL CC1 CC2 . ADD +TIL CR NB . ADD +TIL CB2 CB1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TIL O2A O(CCO) +TIL CGA C(CCHH)(O)2 +TIL O1A O(CCO) +TIL CBA C(CC[6a]HH)(COO)(H)2 +TIL CAA C(C[6a]C[6a]2)(CCHH)(H)2 +TIL CC5 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<1>} +TIL CC6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +TIL CC1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(O){1|C<3>,1|C<4>,1|H<1>} +TIL CC2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(NC){1|C<3>,2|H<1>} +TIL CC3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|O<1>} +TIL CC4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TIL OA O(C[6a]C[6a]2) +TIL NB N(C[6a]C[6a]2)(CC[6a]H) +TIL OB O(C[6a]C[6a]2) +TIL CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +TIL CB1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +TIL CB C(C[6a]C[6a]2)(NC[6a])(H) +TIL CB3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +TIL CB4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +TIL CB5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +TIL CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +TIL HBA1 H(CCCH) +TIL HBA2 H(CCCH) +TIL HAA1 H(CC[6a]CH) +TIL HAA2 H(CC[6a]CH) +TIL HC6 H(C[6a]C[6a]2) +TIL HC3 H(C[6a]C[6a]2) +TIL HC4 H(C[6a]C[6a]2) +TIL HB H(CC[6a]N) +TIL HB3 H(C[6a]C[6a]2) +TIL HB4 H(C[6a]C[6a]2) +TIL HB5 H(C[6a]C[6a]2) +TIL HB6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TIL O2A CGA deloc 1.250 0.020 1.250 0.020 -TIL CGA O1A deloc 1.250 0.020 1.250 0.020 -TIL CBA CGA single 1.510 0.020 1.510 0.020 -TIL CAA CBA single 1.524 0.020 1.524 0.020 -TIL HBA1 CBA single 1.089 0.010 0.989 0.005 -TIL HBA2 CBA single 1.089 0.010 0.989 0.005 -TIL CC5 CAA single 1.511 0.020 1.511 0.020 -TIL HAA1 CAA single 1.089 0.010 0.989 0.005 -TIL HAA2 CAA single 1.089 0.010 0.989 0.005 -TIL CC4 CC5 single 1.390 0.020 1.390 0.020 -TIL CC5 CC6 double 1.390 0.020 1.390 0.020 -TIL CC6 CC1 single 1.390 0.020 1.390 0.020 -TIL HC6 CC6 single 1.082 0.013 0.975 0.010 -TIL CC1 CC2 double 1.487 0.020 1.487 0.020 -TIL CC1 OA single 1.370 0.020 1.370 0.020 -TIL CC2 CC3 single 1.390 0.020 1.390 0.020 -TIL NB CC2 single 1.400 0.020 1.400 0.020 -TIL CC3 CC4 double 1.390 0.020 1.390 0.020 -TIL HC3 CC3 single 1.082 0.013 0.975 0.010 -TIL HC4 CC4 single 1.082 0.013 0.975 0.010 -TIL OA CR single 1.855 0.020 1.855 0.020 -TIL CR OB single 1.843 0.020 1.843 0.020 -TIL CR NB single 1.864 0.020 1.864 0.020 -TIL CB NB double 1.260 0.020 1.260 0.020 -TIL OB CB2 single 1.370 0.020 1.370 0.020 -TIL CB2 CB3 double 1.390 0.020 1.390 0.020 -TIL CB2 CB1 single 1.487 0.020 1.487 0.020 -TIL CB6 CB1 double 1.390 0.020 1.390 0.020 -TIL CB1 CB single 1.480 0.020 1.480 0.020 -TIL HB CB single 1.082 0.013 0.975 0.010 -TIL CB3 CB4 single 1.390 0.020 1.390 0.020 -TIL HB3 CB3 single 1.082 0.013 0.975 0.010 -TIL CB4 CB5 double 1.390 0.020 1.390 0.020 -TIL HB4 CB4 single 1.082 0.013 0.975 0.010 -TIL CB5 CB6 single 1.390 0.020 1.390 0.020 -TIL HB5 CB5 single 1.082 0.013 0.975 0.010 -TIL HB6 CB6 single 1.082 0.013 0.975 0.010 +TIL OA CR SING n 1.96 0.02 1.96 0.02 +TIL CR OB SING n 1.96 0.02 1.96 0.02 +TIL CR NB SING n 2.0 0.05 2.0 0.05 +TIL O2A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +TIL CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +TIL CGA CBA SINGLE n 1.520 0.0100 1.520 0.0100 +TIL CBA CAA SINGLE n 1.518 0.0200 1.518 0.0200 +TIL CAA CC5 SINGLE n 1.511 0.0110 1.511 0.0110 +TIL CC5 CC4 DOUBLE y 1.390 0.0116 1.390 0.0116 +TIL CC5 CC6 SINGLE y 1.389 0.0107 1.389 0.0107 +TIL CC6 CC1 DOUBLE y 1.497 0.0200 1.497 0.0200 +TIL CC1 CC2 SINGLE y 1.403 0.0200 1.403 0.0200 +TIL CC1 OA SINGLE n 1.255 0.0200 1.255 0.0200 +TIL CC2 CC3 DOUBLE y 1.388 0.0100 1.388 0.0100 +TIL CC2 NB SINGLE n 1.413 0.0100 1.413 0.0100 +TIL CC3 CC4 SINGLE y 1.383 0.0100 1.383 0.0100 +TIL NB CB DOUBLE n 1.275 0.0131 1.275 0.0131 +TIL OB CB2 SINGLE n 1.259 0.0200 1.259 0.0200 +TIL CB2 CB3 DOUBLE y 1.413 0.0200 1.413 0.0200 +TIL CB2 CB1 SINGLE y 1.406 0.0129 1.406 0.0129 +TIL CB1 CB6 DOUBLE y 1.407 0.0112 1.407 0.0112 +TIL CB1 CB SINGLE n 1.446 0.0123 1.446 0.0123 +TIL CB3 CB4 SINGLE y 1.382 0.0125 1.382 0.0125 +TIL CB4 CB5 DOUBLE y 1.376 0.0151 1.376 0.0151 +TIL CB5 CB6 SINGLE y 1.382 0.0111 1.382 0.0111 +TIL CBA HBA1 SINGLE n 1.092 0.0100 0.967 0.0187 +TIL CBA HBA2 SINGLE n 1.092 0.0100 0.967 0.0187 +TIL CAA HAA1 SINGLE n 1.092 0.0100 0.982 0.0162 +TIL CAA HAA2 SINGLE n 1.092 0.0100 0.982 0.0162 +TIL CC6 HC6 SINGLE n 1.085 0.0150 0.945 0.0144 +TIL CC3 HC3 SINGLE n 1.085 0.0150 0.942 0.0189 +TIL CC4 HC4 SINGLE n 1.085 0.0150 0.944 0.0143 +TIL CB HB SINGLE n 1.085 0.0150 0.942 0.0200 +TIL CB3 HB3 SINGLE n 1.085 0.0150 0.941 0.0175 +TIL CB4 HB4 SINGLE n 1.085 0.0150 0.944 0.0172 +TIL CB5 HB5 SINGLE n 1.085 0.0150 0.943 0.0175 +TIL CB6 HB6 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -153,68 +194,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TIL O1A CGA O2A 123.000 3.000 -TIL O1A CGA CBA 118.500 3.000 -TIL O2A CGA CBA 118.500 3.000 -TIL CGA CBA HBA1 109.470 3.000 -TIL CGA CBA HBA2 109.470 3.000 -TIL CGA CBA CAA 109.470 3.000 -TIL HBA1 CBA HBA2 107.900 3.000 -TIL HBA1 CBA CAA 109.470 3.000 -TIL HBA2 CBA CAA 109.470 3.000 -TIL CBA CAA HAA1 109.470 3.000 -TIL CBA CAA HAA2 109.470 3.000 -TIL CBA CAA CC5 109.470 3.000 -TIL HAA1 CAA HAA2 107.900 3.000 -TIL HAA1 CAA CC5 109.470 3.000 -TIL HAA2 CAA CC5 109.470 3.000 -TIL CAA CC5 CC4 120.000 3.000 -TIL CAA CC5 CC6 120.000 3.000 -TIL CC4 CC5 CC6 120.000 3.000 -TIL CC5 CC4 HC4 120.000 3.000 -TIL CC5 CC4 CC3 120.000 3.000 -TIL HC4 CC4 CC3 120.000 3.000 -TIL CC4 CC3 HC3 120.000 3.000 -TIL CC4 CC3 CC2 120.000 3.000 -TIL HC3 CC3 CC2 120.000 3.000 -TIL CC3 CC2 NB 120.000 3.000 -TIL CC3 CC2 CC1 120.000 3.000 -TIL NB CC2 CC1 120.000 3.000 -TIL CC2 NB CB 120.000 3.000 -TIL CC2 NB CR 120.000 3.000 -TIL CB NB CR 120.000 3.000 -TIL NB CB HB 120.000 3.000 -TIL NB CB CB1 120.000 3.000 -TIL HB CB CB1 120.000 3.000 -TIL CB CB1 CB6 120.000 3.000 -TIL CB CB1 CB2 120.000 3.000 -TIL CB6 CB1 CB2 120.000 3.000 -TIL CB1 CB6 HB6 120.000 3.000 -TIL CB1 CB6 CB5 120.000 3.000 -TIL HB6 CB6 CB5 120.000 3.000 -TIL CB6 CB5 HB5 120.000 3.000 -TIL CB6 CB5 CB4 120.000 3.000 -TIL HB5 CB5 CB4 120.000 3.000 -TIL CB5 CB4 HB4 120.000 3.000 -TIL CB5 CB4 CB3 120.000 3.000 -TIL HB4 CB4 CB3 120.000 3.000 -TIL CB4 CB3 HB3 120.000 3.000 -TIL CB4 CB3 CB2 120.000 3.000 -TIL HB3 CB3 CB2 120.000 3.000 -TIL CB3 CB2 OB 120.000 3.000 -TIL CB3 CB2 CB1 120.000 3.000 -TIL OB CB2 CB1 120.000 3.000 -TIL CB2 OB CR 120.000 3.000 -TIL OB CR OA 180.000 3.000 -TIL OB CR NB 90.000 3.000 -TIL OA CR NB 90.000 3.000 -TIL CR OA CC1 120.000 3.000 -TIL OA CC1 CC6 120.000 3.000 -TIL OA CC1 CC2 120.000 3.000 -TIL CC6 CC1 CC2 120.000 3.000 -TIL CC1 CC6 HC6 120.000 3.000 -TIL CC1 CC6 CC5 120.000 3.000 -TIL HC6 CC6 CC5 120.000 3.000 +TIL CR OA CC1 109.47 5.0 +TIL CR OB CB2 109.47 5.0 +TIL O2A CGA O1A 124.239 1.82 +TIL O2A CGA CBA 117.880 1.50 +TIL O1A CGA CBA 117.880 1.50 +TIL CGA CBA CAA 112.080 1.50 +TIL CGA CBA HBA1 108.863 1.50 +TIL CGA CBA HBA2 108.863 1.50 +TIL CAA CBA HBA1 109.093 1.50 +TIL CAA CBA HBA2 109.093 1.50 +TIL HBA1 CBA HBA2 108.187 3.00 +TIL CBA CAA CC5 112.888 3.00 +TIL CBA CAA HAA1 108.914 1.53 +TIL CBA CAA HAA2 108.914 1.53 +TIL CC5 CAA HAA1 108.886 1.50 +TIL CC5 CAA HAA2 108.886 1.50 +TIL HAA1 CAA HAA2 107.667 2.49 +TIL CAA CC5 CC4 121.220 1.50 +TIL CAA CC5 CC6 120.355 2.01 +TIL CC4 CC5 CC6 118.424 1.50 +TIL CC5 CC6 CC1 120.336 1.83 +TIL CC5 CC6 HC6 119.976 1.50 +TIL CC1 CC6 HC6 119.688 1.50 +TIL CC6 CC1 CC2 119.899 1.61 +TIL CC6 CC1 OA 120.064 2.94 +TIL CC2 CC1 OA 120.037 3.00 +TIL CC1 CC2 CC3 119.781 1.78 +TIL CC1 CC2 NB 118.146 3.00 +TIL CC3 CC2 NB 122.073 3.00 +TIL CC2 CC3 CC4 120.230 1.50 +TIL CC2 CC3 HC3 119.663 1.50 +TIL CC4 CC3 HC3 120.110 1.50 +TIL CC5 CC4 CC3 121.326 1.50 +TIL CC5 CC4 HC4 119.384 1.50 +TIL CC3 CC4 HC4 119.290 1.50 +TIL CC2 NB CB 121.122 3.00 +TIL OB CB2 CB3 121.312 2.94 +TIL OB CB2 CB1 121.741 2.77 +TIL CB3 CB2 CB1 116.947 1.50 +TIL CB2 CB1 CB6 119.568 2.74 +TIL CB2 CB1 CB 120.236 3.00 +TIL CB6 CB1 CB 120.197 1.50 +TIL NB CB CB1 121.984 1.50 +TIL NB CB HB 119.262 1.79 +TIL CB1 CB HB 118.753 1.73 +TIL CB2 CB3 CB4 121.008 1.50 +TIL CB2 CB3 HB3 119.081 1.50 +TIL CB4 CB3 HB3 119.911 1.50 +TIL CB3 CB4 CB5 120.755 1.50 +TIL CB3 CB4 HB4 119.428 1.50 +TIL CB5 CB4 HB4 119.818 1.50 +TIL CB4 CB5 CB6 120.298 1.50 +TIL CB4 CB5 HB5 119.906 1.50 +TIL CB6 CB5 HB5 119.796 1.50 +TIL CB1 CB6 CB5 121.425 1.50 +TIL CB1 CB6 HB6 119.072 1.50 +TIL CB5 CB6 HB6 119.503 1.50 +TIL OB CR OA 173.398 4.178 +TIL OB CR NB 91.106 4.323 +TIL OA CR NB 91.106 4.323 loop_ _chem_comp_tor.comp_id @@ -226,80 +265,107 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TIL var_1 O1A CGA CBA CAA -52.854 20.000 3 -TIL var_2 CGA CBA CAA CC5 -177.063 20.000 3 -TIL var_3 CBA CAA CC5 CC4 96.650 20.000 2 -TIL CONST_1 CAA CC5 CC6 CC1 180.000 0.000 0 -TIL CONST_2 CAA CC5 CC4 CC3 180.000 0.000 0 -TIL CONST_3 CC5 CC4 CC3 CC2 0.000 0.000 0 -TIL CONST_4 CC4 CC3 CC2 NB 180.000 0.000 0 -TIL var_4 CC3 CC2 NB CB 30.000 20.000 1 -TIL var_5 CC2 NB CB CB1 180.000 20.000 1 -TIL var_6 NB CB CB1 CB6 180.000 20.000 1 -TIL CONST_5 CB CB1 CB6 CB5 180.000 0.000 0 -TIL CONST_6 CB1 CB6 CB5 CB4 0.000 0.000 0 -TIL CONST_7 CB6 CB5 CB4 CB3 0.000 0.000 0 -TIL CONST_8 CB5 CB4 CB3 CB2 0.000 0.000 0 -TIL CONST_9 CB4 CB3 CB2 OB 180.000 0.000 0 -TIL CONST_10 CB3 CB2 CB1 CB 180.000 0.000 0 -TIL var_7 CB3 CB2 OB CR 180.000 20.000 1 -TIL var_8 CB2 OB CR NB 0.000 20.000 1 -TIL var_9 CB NB CR OB 0.000 20.000 1 -TIL var_10 CC1 OA CR NB 0.000 20.000 1 -TIL var_11 CR OA CC1 CC6 150.000 20.000 1 -TIL CONST_11 OA CC1 CC2 CC3 180.000 0.000 0 -TIL CONST_12 OA CC1 CC6 CC5 180.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -TIL chir_01 CR OB OA NB cross1 +TIL sp2_sp2_47 CB1 CB NB CC2 180.000 5.0 2 +TIL const_49 CB6 CB1 CB2 CB3 0.000 0.0 1 +TIL const_52 CB CB1 CB2 OB 0.000 0.0 1 +TIL const_sp2_sp2_1 CB1 CB2 CB3 CB4 0.000 0.0 1 +TIL const_sp2_sp2_4 OB CB2 CB3 HB3 0.000 0.0 1 +TIL sp2_sp2_53 NB CB CB1 CB2 180.000 5.0 2 +TIL sp2_sp2_56 HB CB CB1 CB6 180.000 5.0 2 +TIL const_17 CB2 CB1 CB6 CB5 0.000 0.0 1 +TIL const_20 CB CB1 CB6 HB6 0.000 0.0 1 +TIL const_sp2_sp2_5 CB2 CB3 CB4 CB5 0.000 0.0 1 +TIL const_sp2_sp2_8 HB3 CB3 CB4 HB4 0.000 0.0 1 +TIL const_sp2_sp2_9 CB3 CB4 CB5 CB6 0.000 0.0 1 +TIL const_12 HB4 CB4 CB5 HB5 0.000 0.0 1 +TIL const_13 CB4 CB5 CB6 CB1 0.000 0.0 1 +TIL const_16 HB5 CB5 CB6 HB6 0.000 0.0 1 +TIL sp2_sp3_2 O2A CGA CBA CAA 120.000 20.0 6 +TIL sp3_sp3_1 CC5 CAA CBA CGA 180.000 10.0 3 +TIL sp2_sp3_8 CC4 CC5 CAA CBA -90.000 20.0 6 +TIL const_21 CC3 CC4 CC5 CC6 0.000 0.0 1 +TIL const_24 HC4 CC4 CC5 CAA 0.000 0.0 1 +TIL const_41 CC4 CC5 CC6 CC1 0.000 0.0 1 +TIL const_44 CAA CC5 CC6 HC6 0.000 0.0 1 +TIL const_37 CC2 CC1 CC6 CC5 0.000 0.0 1 +TIL const_40 OA CC1 CC6 HC6 0.000 0.0 1 +TIL const_33 CC6 CC1 CC2 CC3 0.000 0.0 1 +TIL const_36 OA CC1 CC2 NB 0.000 0.0 1 +TIL sp2_sp2_45 CC1 CC2 NB CB 180.000 5.0 2 +TIL const_29 CC1 CC2 CC3 CC4 0.000 0.0 1 +TIL const_32 NB CC2 CC3 HC3 0.000 0.0 1 +TIL const_25 CC2 CC3 CC4 CC5 0.000 0.0 1 +TIL const_28 HC3 CC3 CC4 HC4 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TIL plan-1 CGA 0.020 -TIL plan-1 O2A 0.020 -TIL plan-1 O1A 0.020 -TIL plan-1 CBA 0.020 -TIL plan-2 CC5 0.020 -TIL plan-2 CAA 0.020 -TIL plan-2 CC6 0.020 -TIL plan-2 CC4 0.020 -TIL plan-2 CC1 0.020 -TIL plan-2 CC2 0.020 -TIL plan-2 CC3 0.020 -TIL plan-2 HC6 0.020 -TIL plan-2 OA 0.020 -TIL plan-2 NB 0.020 -TIL plan-2 HC3 0.020 -TIL plan-2 HC4 0.020 -TIL plan-3 NB 0.020 -TIL plan-3 CC2 0.020 -TIL plan-3 CR 0.020 -TIL plan-3 CB 0.020 -TIL plan-3 HB 0.020 -TIL plan-4 CB2 0.020 -TIL plan-4 OB 0.020 +TIL plan-1 CAA 0.020 +TIL plan-1 CC1 0.020 +TIL plan-1 CC2 0.020 +TIL plan-1 CC3 0.020 +TIL plan-1 CC4 0.020 +TIL plan-1 CC5 0.020 +TIL plan-1 CC6 0.020 +TIL plan-1 HC3 0.020 +TIL plan-1 HC4 0.020 +TIL plan-1 HC6 0.020 +TIL plan-1 NB 0.020 +TIL plan-1 OA 0.020 +TIL plan-2 CB 0.020 +TIL plan-2 CB1 0.020 +TIL plan-2 CB2 0.020 +TIL plan-2 CB3 0.020 +TIL plan-2 CB4 0.020 +TIL plan-2 CB5 0.020 +TIL plan-2 CB6 0.020 +TIL plan-2 HB3 0.020 +TIL plan-2 HB4 0.020 +TIL plan-2 HB5 0.020 +TIL plan-2 HB6 0.020 +TIL plan-2 OB 0.020 +TIL plan-3 CBA 0.020 +TIL plan-3 CGA 0.020 +TIL plan-3 O1A 0.020 +TIL plan-3 O2A 0.020 +TIL plan-4 CB 0.020 TIL plan-4 CB1 0.020 -TIL plan-4 CB3 0.020 -TIL plan-4 CB4 0.020 -TIL plan-4 CB5 0.020 -TIL plan-4 CB6 0.020 -TIL plan-4 CB 0.020 -TIL plan-4 HB3 0.020 -TIL plan-4 HB4 0.020 -TIL plan-4 HB5 0.020 -TIL plan-4 HB6 0.020 -TIL plan-4 HB 0.020 -TIL plan-5 CB 0.020 -TIL plan-5 NB 0.020 -TIL plan-5 CB1 0.020 -TIL plan-5 HB 0.020 +TIL plan-4 HB 0.020 +TIL plan-4 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TIL ring-1 CC5 YES +TIL ring-1 CC6 YES +TIL ring-1 CC1 YES +TIL ring-1 CC2 YES +TIL ring-1 CC3 YES +TIL ring-1 CC4 YES +TIL ring-2 CB2 YES +TIL ring-2 CB1 YES +TIL ring-2 CB3 YES +TIL ring-2 CB4 YES +TIL ring-2 CB5 YES +TIL ring-2 CB6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TIL acedrg 290 "dictionary generator" +TIL acedrg_database 12 "data source" +TIL rdkit 2019.09.1 "Chemoinformatics tool" +TIL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +TIL servalcat 0.4.62 'optimization tool' diff --git a/t/TMV.cif b/t/TMV.cif new file mode 100644 index 0000000000..85271bf80b --- /dev/null +++ b/t/TMV.cif @@ -0,0 +1,385 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +TMV TMV THIAMINE-PHOSPHOVANADATE NON-POLYMER 46 26 . + +data_comp_TMV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +TMV VB VB V V 5.00 61.189 4.685 10.976 +TMV O2A O2A O O 0 62.224 3.171 8.434 +TMV PA PA P P 0 62.566 2.350 9.671 +TMV O1A O1A O OP -1 63.884 1.603 9.527 +TMV O3A O3A O OP -1 62.515 3.171 10.952 +TMV O4B O4B O O -1 62.234 5.641 10.147 +TMV O1B O1B O O -1 59.939 3.878 10.282 +TMV O3B O3B O O -1 60.048 6.300 11.279 +TMV O2B O2B O O -1 61.328 4.620 12.608 +TMV O7 O7 O O2 0 61.400 1.232 9.838 +TMV C7 C7 C CH2 0 61.172 0.289 8.791 +TMV C6 C6 C CH2 0 60.325 -0.839 9.336 +TMV C5 C5 C CR5 0 61.094 -1.778 10.229 +TMV C4 C4 C CR5 0 61.796 -2.902 9.930 +TMV CM4 CM4 C CH3 0 62.263 -3.354 8.572 +TMV N3 N3 N NR5 1 62.094 -3.641 11.124 +TMV C2 C2 C CR15 0 61.870 -2.971 12.246 +TMV S1 S1 S S2 0 61.141 -1.436 11.921 +TMV "C7'" C7' C CH2 0 62.617 -5.025 11.154 +TMV "C5'" C5' C CR6 0 61.575 -6.077 10.943 +TMV "C4'" C4' C CR6 0 61.494 -6.938 9.819 +TMV "N4'" N4' N NH2 0 62.342 -6.911 8.777 +TMV "N3'" N3' N NRD6 0 60.510 -7.869 9.734 +TMV "C2'" C2' C CR6 0 59.625 -7.977 10.710 +TMV CM2 CM2 C CH3 0 58.560 -9.016 10.574 +TMV "N1'" N1' N NRD6 0 59.629 -7.204 11.817 +TMV "C6'" C6' C CR16 0 60.601 -6.279 11.909 +TMV H4B H4B H H 0 61.800 6.097 9.553 +TMV H1B H1B H H 0 59.228 3.970 10.769 +TMV H3B H3B H H 0 59.417 6.108 11.841 +TMV H2B H2B H H 0 60.587 4.331 12.951 +TMV H6 H6 H H 0 60.713 0.721 8.048 +TMV H7 H7 H H 0 62.021 -0.061 8.465 +TMV H8 H8 H H 0 59.941 -1.338 8.587 +TMV H9 H9 H H 0 59.584 -0.457 9.849 +TMV H12 H12 H H 0 63.185 -3.649 8.617 +TMV H13 H13 H H 0 62.197 -2.629 7.935 +TMV H14 H14 H H 0 61.707 -4.090 8.275 +TMV H16 H16 H H 0 62.055 -3.282 13.126 +TMV H18 H18 H H 0 62.994 -5.197 12.041 +TMV H19 H19 H H 0 63.350 -5.109 10.514 +TMV H20 H20 H H 0 62.224 -7.475 8.117 +TMV H21 H21 H H 0 63.014 -6.361 8.716 +TMV H22 H22 H H 0 58.279 -9.309 11.453 +TMV H23 H23 H H 0 58.907 -9.774 10.079 +TMV H24 H24 H H 0 57.802 -8.642 10.101 +TMV H25 H25 H H 0 60.597 -5.724 12.714 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TMV O2A O(PO3) +TMV PA P(OC)(O)3 +TMV O1A O(PO3) +TMV O3A O(PO3) +TMV O4B O(H) +TMV O1B O(H) +TMV O3B O(H) +TMV O2B O(H) +TMV O7 O(CCHH)(PO3) +TMV C7 C(CC[5]HH)(OP)(H)2 +TMV C6 C(C[5]C[5]S[5])(CHHO)(H)2 +TMV C5 C[5](C[5]N[5]C)(S[5]C[5])(CCHH){1|C<4>,1|H<1>} +TMV C4 C[5](C[5]S[5]C)(N[5]C[5]C)(CH3){1|H<1>} +TMV CM4 C(C[5]C[5]N[5])(H)3 +TMV N3 N[5](C[5]C[5]C)(C[5]S[5]H)(CC[6a]HH){1|C<4>} +TMV C2 C[5](N[5]C[5]C)(S[5]C[5])(H){2|C<4>} +TMV S1 S[5](C[5]C[5]C)(C[5]N[5]H){2|C<4>} +TMV "C7'" C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +TMV "C5'" C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(CN[5]HH){1|C<3>} +TMV "C4'" C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<4>,1|H<1>,1|N<2>} +TMV "N4'" N(C[6a]C[6a]N[6a])(H)2 +TMV "N3'" N[6a](C[6a]C[6a]N)(C[6a]N[6a]C){1|C<3>,1|C<4>} +TMV "C2'" C[6a](N[6a]C[6a])2(CH3){1|C<3>,1|H<1>,1|N<3>} +TMV CM2 C(C[6a]N[6a]2)(H)3 +TMV "N1'" N[6a](C[6a]C[6a]H)(C[6a]N[6a]C){1|C<3>,1|C<4>} +TMV "C6'" C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<4>,1|N<2>,1|N<3>} +TMV H4B H(O) +TMV H1B H(O) +TMV H3B H(O) +TMV H2B H(O) +TMV H6 H(CCHO) +TMV H7 H(CCHO) +TMV H8 H(CC[5]CH) +TMV H9 H(CC[5]CH) +TMV H12 H(CC[5]HH) +TMV H13 H(CC[5]HH) +TMV H14 H(CC[5]HH) +TMV H16 H(C[5]N[5]S[5]) +TMV H18 H(CC[6a]N[5]H) +TMV H19 H(CC[6a]N[5]H) +TMV H20 H(NC[6a]H) +TMV H21 H(NC[6a]H) +TMV H22 H(CC[6a]HH) +TMV H23 H(CC[6a]HH) +TMV H24 H(CC[6a]HH) +TMV H25 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +TMV O1B VB SING n 1.64 0.03 1.64 0.03 +TMV O3A VB SING n 2.0 0.04 2.0 0.04 +TMV O3B VB SING n 2.0 0.04 2.0 0.04 +TMV VB O4B SING n 1.64 0.03 1.64 0.03 +TMV VB O2B SING n 1.64 0.03 1.64 0.03 +TMV C4 CM4 SINGLE n 1.493 0.0122 1.493 0.0122 +TMV O2A PA DOUBLE n 1.521 0.0200 1.521 0.0200 +TMV "C4'" "N4'" SINGLE n 1.339 0.0100 1.339 0.0100 +TMV C7 C6 SINGLE n 1.510 0.0129 1.510 0.0129 +TMV O7 C7 SINGLE n 1.422 0.0193 1.422 0.0193 +TMV C6 C5 SINGLE n 1.503 0.0100 1.503 0.0100 +TMV C5 C4 DOUBLE n 1.351 0.0100 1.351 0.0100 +TMV C4 N3 SINGLE n 1.363 0.0200 1.363 0.0200 +TMV "C4'" "N3'" DOUBLE y 1.353 0.0143 1.353 0.0143 +TMV "C5'" "C4'" SINGLE y 1.410 0.0100 1.410 0.0100 +TMV PA O1A SINGLE n 1.521 0.0200 1.521 0.0200 +TMV PA O7 SINGLE n 1.620 0.0143 1.620 0.0143 +TMV PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 +TMV "N3'" "C2'" SINGLE y 1.323 0.0158 1.323 0.0158 +TMV N3 "C7'" SINGLE n 1.466 0.0122 1.466 0.0122 +TMV "C7'" "C5'" SINGLE n 1.487 0.0134 1.487 0.0134 +TMV C5 S1 SINGLE n 1.742 0.0152 1.742 0.0152 +TMV N3 C2 DOUBLE n 1.319 0.0100 1.319 0.0100 +TMV "C5'" "C6'" DOUBLE y 1.384 0.0145 1.384 0.0145 +TMV "C2'" CM2 SINGLE n 1.493 0.0100 1.493 0.0100 +TMV "C2'" "N1'" DOUBLE y 1.353 0.0138 1.353 0.0138 +TMV C2 S1 SINGLE n 1.742 0.0152 1.742 0.0152 +TMV "N1'" "C6'" SINGLE y 1.346 0.0100 1.346 0.0100 +TMV O4B H4B SINGLE n 0.972 0.0180 0.866 0.0200 +TMV O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +TMV O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +TMV O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +TMV C7 H6 SINGLE n 1.092 0.0100 0.975 0.0100 +TMV C7 H7 SINGLE n 1.092 0.0100 0.975 0.0100 +TMV C6 H8 SINGLE n 1.092 0.0100 0.979 0.0100 +TMV C6 H9 SINGLE n 1.092 0.0100 0.979 0.0100 +TMV CM4 H12 SINGLE n 1.092 0.0100 0.969 0.0149 +TMV CM4 H13 SINGLE n 1.092 0.0100 0.969 0.0149 +TMV CM4 H14 SINGLE n 1.092 0.0100 0.969 0.0149 +TMV C2 H16 SINGLE n 1.085 0.0150 0.950 0.0200 +TMV "C7'" H18 SINGLE n 1.092 0.0100 0.979 0.0119 +TMV "C7'" H19 SINGLE n 1.092 0.0100 0.979 0.0119 +TMV "N4'" H20 SINGLE n 1.013 0.0120 0.875 0.0200 +TMV "N4'" H21 SINGLE n 1.013 0.0120 0.875 0.0200 +TMV CM2 H22 SINGLE n 1.092 0.0100 0.969 0.0178 +TMV CM2 H23 SINGLE n 1.092 0.0100 0.969 0.0178 +TMV CM2 H24 SINGLE n 1.092 0.0100 0.969 0.0178 +TMV "C6'" H25 SINGLE n 1.085 0.0150 0.978 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +TMV VB O1B H1B 109.47 5.0 +TMV VB O3A PA 109.47 5.0 +TMV VB O3B H3B 109.47 5.0 +TMV VB O4B H4B 109.47 5.0 +TMV VB O2B H2B 109.47 5.0 +TMV O2A PA O1A 112.951 3.00 +TMV O2A PA O7 105.781 3.00 +TMV O2A PA O3A 112.951 3.00 +TMV O1A PA O7 105.781 3.00 +TMV O1A PA O3A 112.951 3.00 +TMV O7 PA O3A 105.781 3.00 +TMV C7 O7 PA 118.751 1.50 +TMV C6 C7 O7 108.532 1.50 +TMV C6 C7 H6 110.022 1.50 +TMV C6 C7 H7 110.022 1.50 +TMV O7 C7 H6 109.981 1.50 +TMV O7 C7 H7 109.981 1.50 +TMV H6 C7 H7 108.331 1.50 +TMV C7 C6 C5 113.242 1.50 +TMV C7 C6 H8 108.890 1.50 +TMV C7 C6 H9 108.890 1.50 +TMV C5 C6 H8 108.851 3.00 +TMV C5 C6 H9 108.851 3.00 +TMV H8 C6 H9 107.712 1.51 +TMV C6 C5 C4 127.390 1.50 +TMV C6 C5 S1 117.098 3.00 +TMV C4 C5 S1 115.512 3.00 +TMV CM4 C4 C5 128.132 1.50 +TMV CM4 C4 N3 120.383 1.50 +TMV C5 C4 N3 111.485 1.87 +TMV C4 CM4 H12 109.753 2.59 +TMV C4 CM4 H13 109.753 2.59 +TMV C4 CM4 H14 109.753 2.59 +TMV H12 CM4 H13 109.379 1.50 +TMV H12 CM4 H14 109.379 1.50 +TMV H13 CM4 H14 109.379 1.50 +TMV C4 N3 "C7'" 122.439 1.50 +TMV C4 N3 C2 114.140 1.50 +TMV "C7'" N3 C2 123.421 1.50 +TMV N3 C2 S1 112.272 2.85 +TMV N3 C2 H16 124.319 3.00 +TMV S1 C2 H16 123.409 3.00 +TMV C5 S1 C2 109.471 3.00 +TMV N3 "C7'" "C5'" 113.406 1.50 +TMV N3 "C7'" H18 109.019 1.50 +TMV N3 "C7'" H19 109.019 1.50 +TMV "C5'" "C7'" H18 108.768 3.00 +TMV "C5'" "C7'" H19 108.768 3.00 +TMV H18 "C7'" H19 107.948 1.50 +TMV "C4'" "C5'" "C7'" 123.275 1.50 +TMV "C4'" "C5'" "C6'" 115.601 1.50 +TMV "C7'" "C5'" "C6'" 121.124 1.50 +TMV "N4'" "C4'" "N3'" 116.486 1.50 +TMV "N4'" "C4'" "C5'" 122.419 1.50 +TMV "N3'" "C4'" "C5'" 121.099 1.50 +TMV "C4'" "N4'" H20 119.897 3.00 +TMV "C4'" "N4'" H21 119.897 3.00 +TMV H20 "N4'" H21 120.206 3.00 +TMV "C4'" "N3'" "C2'" 118.747 1.50 +TMV "N3'" "C2'" CM2 117.779 1.50 +TMV "N3'" "C2'" "N1'" 123.890 3.00 +TMV CM2 "C2'" "N1'" 118.331 1.50 +TMV "C2'" CM2 H22 109.508 1.50 +TMV "C2'" CM2 H23 109.508 1.50 +TMV "C2'" CM2 H24 109.508 1.50 +TMV H22 CM2 H23 109.432 2.61 +TMV H22 CM2 H24 109.432 2.61 +TMV H23 CM2 H24 109.432 2.61 +TMV "C2'" "N1'" "C6'" 117.161 3.00 +TMV "C5'" "C6'" "N1'" 123.503 1.50 +TMV "C5'" "C6'" H25 119.845 3.00 +TMV "N1'" "C6'" H25 116.652 3.00 +TMV O3A VB O4B 90.478 6.018 +TMV O3A VB O2B 90.478 6.018 +TMV O3A VB O3B 165.064 6.072 +TMV O3A VB O1B 90.478 6.018 +TMV O4B VB O2B 119.941 9.227 +TMV O4B VB O3B 90.478 6.018 +TMV O4B VB O1B 119.941 9.227 +TMV O2B VB O3B 90.478 6.018 +TMV O2B VB O1B 119.941 9.227 +TMV O3B VB O1B 90.478 6.018 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +TMV sp2_sp3_10 C4 C5 C6 C7 -90.000 20.0 6 +TMV sp2_sp2_13 N3 C4 C5 S1 0.000 5.0 1 +TMV sp2_sp2_16 CM4 C4 C5 C6 0.000 5.0 1 +TMV sp2_sp3_3 C5 C4 CM4 H12 150.000 20.0 6 +TMV sp2_sp2_17 C5 C4 N3 C2 0.000 5.0 1 +TMV sp2_sp2_20 CM4 C4 N3 "C7'" 0.000 5.0 1 +TMV sp2_sp2_21 S1 C2 N3 C4 0.000 5.0 1 +TMV sp2_sp2_24 H16 C2 N3 "C7'" 0.000 5.0 1 +TMV sp2_sp3_16 C4 N3 "C7'" "C5'" -90.000 20.0 6 +TMV sp2_sp3_22 "C4'" "C5'" "C7'" N3 -90.000 20.0 6 +TMV const_sp2_sp2_1 "N3'" "C4'" "C5'" "C6'" 0.000 0.0 1 +TMV const_sp2_sp2_4 "N4'" "C4'" "C5'" "C7'" 0.000 0.0 1 +TMV const_29 "C4'" "C5'" "C6'" "N1'" 0.000 0.0 1 +TMV const_32 "C7'" "C5'" "C6'" H25 0.000 0.0 1 +TMV sp2_sp2_25 "C5'" "C4'" "N4'" H20 180.000 5.0 2 +TMV sp2_sp2_28 "N3'" "C4'" "N4'" H21 180.000 5.0 2 +TMV const_sp2_sp2_5 "C5'" "C4'" "N3'" "C2'" 0.000 0.0 1 +TMV sp3_sp3_15 C7 O7 PA O2A 60.000 10.0 3 +TMV const_sp2_sp2_7 "N1'" "C2'" "N3'" "C4'" 0.000 0.0 1 +TMV sp2_sp3_29 "N3'" "C2'" CM2 H22 150.000 20.0 6 +TMV const_sp2_sp2_9 "N3'" "C2'" "N1'" "C6'" 0.000 0.0 1 +TMV const_11 "C5'" "C6'" "N1'" "C2'" 0.000 0.0 1 +TMV sp3_sp3_10 C6 C7 O7 PA 180.000 10.0 3 +TMV sp3_sp3_1 C5 C6 C7 O7 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +TMV chir_1 PA O7 O1A O3A both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +TMV plan-1 "C2'" 0.020 +TMV plan-1 "C4'" 0.020 +TMV plan-1 "C5'" 0.020 +TMV plan-1 "C6'" 0.020 +TMV plan-1 "C7'" 0.020 +TMV plan-1 CM2 0.020 +TMV plan-1 H25 0.020 +TMV plan-1 "N1'" 0.020 +TMV plan-1 "N3'" 0.020 +TMV plan-1 "N4'" 0.020 +TMV plan-2 C4 0.020 +TMV plan-2 C5 0.020 +TMV plan-2 C6 0.020 +TMV plan-2 S1 0.020 +TMV plan-3 C4 0.020 +TMV plan-3 C5 0.020 +TMV plan-3 CM4 0.020 +TMV plan-3 N3 0.020 +TMV plan-4 C2 0.020 +TMV plan-4 C4 0.020 +TMV plan-4 "C7'" 0.020 +TMV plan-4 N3 0.020 +TMV plan-5 C2 0.020 +TMV plan-5 H16 0.020 +TMV plan-5 N3 0.020 +TMV plan-5 S1 0.020 +TMV plan-6 "C4'" 0.020 +TMV plan-6 H20 0.020 +TMV plan-6 H21 0.020 +TMV plan-6 "N4'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TMV ring-1 C5 NO +TMV ring-1 C4 NO +TMV ring-1 N3 NO +TMV ring-1 C2 NO +TMV ring-1 S1 NO +TMV ring-2 C5' YES +TMV ring-2 C4' YES +TMV ring-2 N3' YES +TMV ring-2 C2' YES +TMV ring-2 N1' YES +TMV ring-2 C6' YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TMV acedrg 290 "dictionary generator" +TMV acedrg_database 12 "data source" +TMV rdkit 2019.09.1 "Chemoinformatics tool" +TMV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +TMV servalcat 0.4.62 'optimization tool' diff --git a/t/TZ6.cif b/t/TZ6.cif new file mode 100644 index 0000000000..2318f2ad5b --- /dev/null +++ b/t/TZ6.cif @@ -0,0 +1,378 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +TZ6 TZ6 . NON-POLYMER 43 25 . + +data_comp_TZ6 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +TZ6 RU1 RU1 RU RU 3.00 -1.235 -17.769 12.232 +TZ6 RU2 RU2 RU RU 3.00 -2.171 -17.088 13.508 +TZ6 C11 C11 C CR6 0 0.002 -21.670 16.930 +TZ6 C12 C12 C CR16 0 -1.218 -22.117 16.513 +TZ6 C13 C13 C CR16 0 -2.026 -21.262 15.790 +TZ6 F1 F1 F F 0 -2.595 -24.758 10.285 +TZ6 F2 F2 F F 0 0.793 -22.516 17.645 +TZ6 O3 O3 O OC -1 -1.537 -16.518 10.553 +TZ6 O1 O1 O OC -1 0.397 -17.211 13.565 +TZ6 O2 O2 O OC -1 -0.980 -15.559 14.303 +TZ6 O4 O4 O OC -1 -3.465 -16.543 11.749 +TZ6 N1 N1 N N -1 -2.384 -19.687 12.394 +TZ6 N2 N2 N N -1 -2.357 -19.032 14.756 +TZ6 C2 C2 C CR6 0 -2.438 -20.968 11.852 +TZ6 C3 C3 C CR16 0 -3.487 -21.344 11.004 +TZ6 C4 C4 C CR16 0 -3.537 -22.621 10.481 +TZ6 C7 C7 C CR16 0 -1.447 -21.904 12.159 +TZ6 C1 C1 C CH2 0 -3.197 -19.309 13.570 +TZ6 C6 C6 C CR16 0 -1.504 -23.179 11.629 +TZ6 C5 C5 C CR6 0 -2.545 -23.502 10.806 +TZ6 C8 C8 C CR6 0 -1.591 -19.958 15.481 +TZ6 C10 C10 C CR16 0 0.464 -20.413 16.663 +TZ6 C9 C9 C CR16 0 -0.334 -19.550 15.938 +TZ6 C15 C15 C CH1 0 0.356 -15.843 13.941 +TZ6 C16 C16 C CH1 0 -2.768 -15.846 10.732 +TZ6 C14 C14 C CH3 0 -2.605 -14.420 11.036 +TZ6 C17 C17 C CH3 0 0.857 -14.946 12.895 +TZ6 H1 H1 H H 0 -1.505 -22.990 16.716 +TZ6 H2 H2 H H 0 -2.869 -21.558 15.496 +TZ6 H7 H7 H H 0 -4.162 -20.725 10.794 +TZ6 H8 H8 H H 0 -4.239 -22.878 9.910 +TZ6 H9 H9 H H 0 -0.738 -21.665 12.728 +TZ6 H10 H10 H H 0 -3.823 -20.036 13.780 +TZ6 H11 H11 H H 0 -3.733 -18.520 13.359 +TZ6 H12 H12 H H 0 -0.838 -23.812 11.831 +TZ6 H13 H13 H H 0 1.312 -20.140 16.967 +TZ6 H14 H14 H H 0 -0.029 -18.682 15.748 +TZ6 H3 H3 H H 0 0.914 -15.727 14.730 +TZ6 H4 H4 H H 0 -3.277 -15.921 9.906 +TZ6 H5 H5 H H 0 -3.480 -14.006 11.108 +TZ6 H6 H6 H H 0 -2.100 -13.994 10.325 +TZ6 H15 H15 H H 0 -2.129 -14.323 11.876 +TZ6 H16 H16 H H 0 0.330 -15.066 12.088 +TZ6 H17 H17 H H 0 1.787 -15.156 12.710 +TZ6 H18 H18 H H 0 0.785 -14.026 13.197 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TZ6 C11 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +TZ6 C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TZ6 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +TZ6 F1 F(C[6a]C[6a]2) +TZ6 F2 F(C[6a]C[6a]2) +TZ6 O3 O(CCHO) +TZ6 O1 O(CCHO) +TZ6 O2 O(CCHO) +TZ6 O4 O(CCHO) +TZ6 N1 N(C[6a]C[6a]2)(CHHN) +TZ6 N2 N(C[6a]C[6a]2)(CHHN) +TZ6 C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +TZ6 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +TZ6 C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TZ6 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +TZ6 C1 C(NC[6a])2(H)2 +TZ6 C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TZ6 C5 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +TZ6 C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +TZ6 C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +TZ6 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +TZ6 C15 C(CH3)(H)(O)2 +TZ6 C16 C(CH3)(H)(O)2 +TZ6 C14 C(CHOO)(H)3 +TZ6 C17 C(CHOO)(H)3 +TZ6 H1 H(C[6a]C[6a]2) +TZ6 H2 H(C[6a]C[6a]2) +TZ6 H7 H(C[6a]C[6a]2) +TZ6 H8 H(C[6a]C[6a]2) +TZ6 H9 H(C[6a]C[6a]2) +TZ6 H10 H(CHNN) +TZ6 H11 H(CHNN) +TZ6 H12 H(C[6a]C[6a]2) +TZ6 H13 H(C[6a]C[6a]2) +TZ6 H14 H(C[6a]C[6a]2) +TZ6 H3 H(CCOO) +TZ6 H4 H(CCOO) +TZ6 H5 H(CCHH) +TZ6 H6 H(CCHH) +TZ6 H15 H(CCHH) +TZ6 H16 H(CCHH) +TZ6 H17 H(CCHH) +TZ6 H18 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +TZ6 RU1 O1 SING n 2.14 0.08 2.14 0.08 +TZ6 RU1 O3 SING n 2.14 0.08 2.14 0.08 +TZ6 RU1 N1 SING n 2.1 0.1 2.1 0.1 +TZ6 O4 RU2 SING n 2.14 0.08 2.14 0.08 +TZ6 RU2 O2 SING n 2.14 0.08 2.14 0.08 +TZ6 RU2 N2 SING n 2.1 0.1 2.1 0.1 +TZ6 F1 C5 SINGLE n 1.361 0.0124 1.361 0.0124 +TZ6 C4 C5 SINGLE y 1.366 0.0127 1.366 0.0127 +TZ6 C3 C4 DOUBLE y 1.381 0.0104 1.381 0.0104 +TZ6 C6 C5 DOUBLE y 1.366 0.0127 1.366 0.0127 +TZ6 C2 C3 SINGLE y 1.396 0.0192 1.396 0.0192 +TZ6 C7 C6 SINGLE y 1.381 0.0104 1.381 0.0104 +TZ6 C2 C7 DOUBLE y 1.396 0.0192 1.396 0.0192 +TZ6 N1 C2 SINGLE n 1.383 0.0200 1.383 0.0200 +TZ6 N1 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +TZ6 N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +TZ6 N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +TZ6 C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +TZ6 C13 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +TZ6 C10 C9 SINGLE y 1.381 0.0104 1.381 0.0104 +TZ6 C12 C13 DOUBLE y 1.381 0.0104 1.381 0.0104 +TZ6 C11 C10 DOUBLE y 1.366 0.0127 1.366 0.0127 +TZ6 C11 C12 SINGLE y 1.366 0.0127 1.366 0.0127 +TZ6 C11 F2 SINGLE n 1.361 0.0124 1.361 0.0124 +TZ6 O1 C15 SINGLE n 1.416 0.0200 1.416 0.0200 +TZ6 O2 C15 SINGLE n 1.416 0.0200 1.416 0.0200 +TZ6 O4 C16 SINGLE n 1.416 0.0200 1.416 0.0200 +TZ6 O3 C16 SINGLE n 1.416 0.0200 1.416 0.0200 +TZ6 C16 C14 SINGLE n 1.467 0.0200 1.467 0.0200 +TZ6 C15 C17 SINGLE n 1.467 0.0200 1.467 0.0200 +TZ6 C12 H1 SINGLE n 1.085 0.0150 0.941 0.0125 +TZ6 C13 H2 SINGLE n 1.085 0.0150 0.940 0.0138 +TZ6 C3 H7 SINGLE n 1.085 0.0150 0.940 0.0138 +TZ6 C4 H8 SINGLE n 1.085 0.0150 0.941 0.0125 +TZ6 C7 H9 SINGLE n 1.085 0.0150 0.940 0.0138 +TZ6 C1 H10 SINGLE n 1.092 0.0100 0.981 0.0173 +TZ6 C1 H11 SINGLE n 1.092 0.0100 0.981 0.0173 +TZ6 C6 H12 SINGLE n 1.085 0.0150 0.941 0.0125 +TZ6 C10 H13 SINGLE n 1.085 0.0150 0.941 0.0125 +TZ6 C9 H14 SINGLE n 1.085 0.0150 0.940 0.0138 +TZ6 C15 H3 SINGLE n 1.092 0.0100 0.973 0.0153 +TZ6 C16 H4 SINGLE n 1.092 0.0100 0.973 0.0153 +TZ6 C14 H5 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C14 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C14 H15 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C17 H16 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C17 H17 SINGLE n 1.092 0.0100 0.971 0.0142 +TZ6 C17 H18 SINGLE n 1.092 0.0100 0.971 0.0142 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +TZ6 RU1 O1 C15 109.47 5.0 +TZ6 RU1 O3 C16 109.47 5.0 +TZ6 RU2 O4 C16 109.47 5.0 +TZ6 RU2 O2 C15 109.47 5.0 +TZ6 C10 C11 C12 123.007 1.50 +TZ6 C10 C11 F2 118.496 1.50 +TZ6 C12 C11 F2 118.496 1.50 +TZ6 C13 C12 C11 118.715 1.50 +TZ6 C13 C12 H1 120.607 1.50 +TZ6 C11 C12 H1 120.679 1.50 +TZ6 C8 C13 C12 120.225 1.50 +TZ6 C8 C13 H2 119.814 1.50 +TZ6 C12 C13 H2 119.961 1.50 +TZ6 C2 N1 C1 121.881 3.00 +TZ6 C1 N2 C8 121.881 3.00 +TZ6 C3 C2 C7 119.113 1.62 +TZ6 C3 C2 N1 120.443 3.00 +TZ6 C7 C2 N1 120.443 3.00 +TZ6 C4 C3 C2 120.225 1.50 +TZ6 C4 C3 H7 119.961 1.50 +TZ6 C2 C3 H7 119.814 1.50 +TZ6 C5 C4 C3 118.715 1.50 +TZ6 C5 C4 H8 120.679 1.50 +TZ6 C3 C4 H8 120.607 1.50 +TZ6 C6 C7 C2 120.225 1.50 +TZ6 C6 C7 H9 119.961 1.50 +TZ6 C2 C7 H9 119.814 1.50 +TZ6 N1 C1 N2 111.808 3.00 +TZ6 N1 C1 H10 109.454 1.50 +TZ6 N1 C1 H11 109.454 1.50 +TZ6 N2 C1 H10 109.454 1.50 +TZ6 N2 C1 H11 109.454 1.50 +TZ6 H10 C1 H11 108.281 2.24 +TZ6 C5 C6 C7 118.715 1.50 +TZ6 C5 C6 H12 120.679 1.50 +TZ6 C7 C6 H12 120.607 1.50 +TZ6 F1 C5 C4 118.496 1.50 +TZ6 F1 C5 C6 118.496 1.50 +TZ6 C4 C5 C6 123.007 1.50 +TZ6 N2 C8 C9 120.443 3.00 +TZ6 N2 C8 C13 120.443 3.00 +TZ6 C9 C8 C13 119.113 1.62 +TZ6 C9 C10 C11 118.715 1.50 +TZ6 C9 C10 H13 120.607 1.50 +TZ6 C11 C10 H13 120.679 1.50 +TZ6 C8 C9 C10 120.225 1.50 +TZ6 C8 C9 H14 119.814 1.50 +TZ6 C10 C9 H14 119.961 1.50 +TZ6 O1 C15 O2 107.236 3.00 +TZ6 O1 C15 C17 113.213 3.00 +TZ6 O1 C15 H3 109.287 3.00 +TZ6 O2 C15 C17 113.213 3.00 +TZ6 O2 C15 H3 109.287 3.00 +TZ6 C17 C15 H3 109.125 3.00 +TZ6 O4 C16 O3 107.236 3.00 +TZ6 O4 C16 C14 113.213 3.00 +TZ6 O4 C16 H4 109.287 3.00 +TZ6 O3 C16 C14 113.213 3.00 +TZ6 O3 C16 H4 109.287 3.00 +TZ6 C14 C16 H4 109.125 3.00 +TZ6 C16 C14 H5 109.125 3.00 +TZ6 C16 C14 H6 109.125 3.00 +TZ6 C16 C14 H15 109.125 3.00 +TZ6 H5 C14 H6 109.512 1.50 +TZ6 H5 C14 H15 109.512 1.50 +TZ6 H6 C14 H15 109.512 1.50 +TZ6 C15 C17 H16 109.125 3.00 +TZ6 C15 C17 H17 109.125 3.00 +TZ6 C15 C17 H18 109.125 3.00 +TZ6 H16 C17 H17 109.512 1.50 +TZ6 H16 C17 H18 109.512 1.50 +TZ6 H17 C17 H18 109.512 1.50 +TZ6 O1 RU1 N1 120.001 5.0 +TZ6 O1 RU1 O3 120.001 5.0 +TZ6 N1 RU1 O3 119.999 5.0 +TZ6 N2 RU2 O2 120.001 5.0 +TZ6 N2 RU2 O4 120.001 5.0 +TZ6 O2 RU2 O4 119.999 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +TZ6 const_49 C10 C11 C12 C13 0.000 0.0 1 +TZ6 const_52 F2 C11 C12 H1 0.000 0.0 1 +TZ6 const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +TZ6 const_sp2_sp2_4 H13 C10 C11 F2 0.000 0.0 1 +TZ6 sp2_sp3_5 C8 N2 C1 N1 120.000 20.0 6 +TZ6 sp2_sp2_47 C9 C8 N2 C1 180.000 5.0 2 +TZ6 const_21 C7 C2 C3 C4 0.000 0.0 1 +TZ6 const_24 N1 C2 C3 H7 0.000 0.0 1 +TZ6 const_41 C3 C2 C7 C6 0.000 0.0 1 +TZ6 const_44 N1 C2 C7 H9 0.000 0.0 1 +TZ6 const_25 C2 C3 C4 C5 0.000 0.0 1 +TZ6 const_28 H7 C3 C4 H8 0.000 0.0 1 +TZ6 const_29 C3 C4 C5 C6 0.000 0.0 1 +TZ6 const_32 H8 C4 C5 F1 0.000 0.0 1 +TZ6 const_37 C5 C6 C7 C2 0.000 0.0 1 +TZ6 const_40 H12 C6 C7 H9 0.000 0.0 1 +TZ6 const_33 C4 C5 C6 C7 0.000 0.0 1 +TZ6 const_36 F1 C5 C6 H12 0.000 0.0 1 +TZ6 const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 +TZ6 const_12 N2 C8 C9 H14 0.000 0.0 1 +TZ6 const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +TZ6 const_sp2_sp2_8 H13 C10 C9 H14 0.000 0.0 1 +TZ6 const_17 C11 C12 C13 C8 0.000 0.0 1 +TZ6 const_20 H1 C12 C13 H2 0.000 0.0 1 +TZ6 sp3_sp3_13 O1 C15 C17 H16 60.000 10.0 3 +TZ6 sp3_sp3_2 H5 C14 C16 O4 -60.000 10.0 3 +TZ6 const_13 C12 C13 C8 C9 0.000 0.0 1 +TZ6 const_16 H2 C13 C8 N2 0.000 0.0 1 +TZ6 sp2_sp2_45 C3 C2 N1 C1 180.000 5.0 2 +TZ6 sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +TZ6 chir_1 C15 O1 O2 C17 both +TZ6 chir_2 C16 O4 O3 C14 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +TZ6 plan-1 C10 0.020 +TZ6 plan-1 C11 0.020 +TZ6 plan-1 C12 0.020 +TZ6 plan-1 C13 0.020 +TZ6 plan-1 C8 0.020 +TZ6 plan-1 C9 0.020 +TZ6 plan-1 F2 0.020 +TZ6 plan-1 H1 0.020 +TZ6 plan-1 H13 0.020 +TZ6 plan-1 H14 0.020 +TZ6 plan-1 H2 0.020 +TZ6 plan-1 N2 0.020 +TZ6 plan-2 C2 0.020 +TZ6 plan-2 C3 0.020 +TZ6 plan-2 C4 0.020 +TZ6 plan-2 C5 0.020 +TZ6 plan-2 C6 0.020 +TZ6 plan-2 C7 0.020 +TZ6 plan-2 F1 0.020 +TZ6 plan-2 H12 0.020 +TZ6 plan-2 H7 0.020 +TZ6 plan-2 H8 0.020 +TZ6 plan-2 H9 0.020 +TZ6 plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TZ6 ring-1 C11 YES +TZ6 ring-1 C12 YES +TZ6 ring-1 C13 YES +TZ6 ring-1 C8 YES +TZ6 ring-1 C10 YES +TZ6 ring-1 C9 YES +TZ6 ring-2 C2 YES +TZ6 ring-2 C3 YES +TZ6 ring-2 C4 YES +TZ6 ring-2 C7 YES +TZ6 ring-2 C6 YES +TZ6 ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TZ6 acedrg 290 "dictionary generator" +TZ6 acedrg_database 12 "data source" +TZ6 rdkit 2019.09.1 "Chemoinformatics tool" +TZ6 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +TZ6 servalcat 0.4.62 'optimization tool' diff --git a/u/U0J.cif b/u/U0J.cif new file mode 100644 index 0000000000..7784ed62f2 --- /dev/null +++ b/u/U0J.cif @@ -0,0 +1,397 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U0J U0J {(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium NON-POLYMER 39 23 . + +data_comp_U0J + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U0J RU39 RU39 RU RU 4.00 11.851 -36.454 -12.114 +U0J C01 C01 C CR15 0 14.315 -36.068 -15.531 +U0J C03 C03 C CR15 0 14.261 -37.373 -15.247 +U0J C05 C05 C CH3 0 13.667 -33.910 -14.366 +U0J C09 C09 C CH2 0 13.478 -38.765 -13.316 +U0J C12 C12 C CR6 0 14.798 -39.406 -12.921 +U0J C13 C13 C CR66 0 15.378 -40.462 -13.722 +U0J C14 C14 C CR16 0 14.808 -41.008 -14.923 +U0J C16 C16 C CR16 0 15.415 -42.007 -15.628 +U0J C18 C18 C CR16 0 16.630 -42.546 -15.202 +U0J C20 C20 C CR16 0 17.223 -42.080 -14.077 +U0J C22 C22 C CR66 0 16.632 -41.036 -13.305 +U0J C23 C23 C CR16 0 17.259 -40.576 -12.160 +U0J C25 C25 C CR66 0 16.733 -39.565 -11.376 +U0J C26 C26 C CR16 0 17.422 -39.125 -10.207 +U0J C28 C28 C CR16 0 16.925 -38.136 -9.427 +U0J C30 C30 C CR16 0 15.713 -37.524 -9.758 +U0J C32 C32 C CR16 0 15.016 -37.909 -10.865 +U0J C34 C34 C CR66 0 15.484 -38.950 -11.738 +U0J N35 N35 N NH0 0 13.760 -35.388 -14.457 +U0J N36 N36 N NH0 0 13.674 -37.474 -13.994 +U0J CL37 CL37 CL CL -1 12.627 -34.553 -10.908 +U0J CL38 CL38 CL CL -1 10.346 -35.101 -13.368 +U0J C43 C43 C CSP -2 13.313 -36.258 -13.508 +U0J H1 H1 H H 0 14.675 -35.673 -16.318 +U0J H2 H2 H H 0 14.573 -38.087 -15.792 +U0J H3 H3 H H 0 12.887 -33.665 -13.841 +U0J H4 H4 H H 0 13.586 -33.533 -15.257 +U0J H5 H5 H H 0 14.465 -33.559 -13.939 +U0J H6 H6 H H 0 12.924 -38.625 -12.523 +U0J H7 H7 H H 0 12.970 -39.353 -13.906 +U0J H8 H8 H H 0 13.994 -40.673 -15.247 +U0J H9 H9 H H 0 15.008 -42.338 -16.413 +U0J H10 H10 H H 0 17.039 -43.237 -15.698 +U0J H11 H11 H H 0 18.045 -42.450 -13.797 +U0J H12 H12 H H 0 18.083 -40.966 -11.907 +U0J H13 H13 H H 0 18.242 -39.533 -9.976 +U0J H14 H14 H H 0 17.397 -37.860 -8.658 +U0J H15 H15 H H 0 15.373 -36.835 -9.208 +U0J H16 H16 H H 0 14.207 -37.472 -11.053 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U0J C01 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +U0J C03 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +U0J C05 C(N[5]C[5]2)(H)3 +U0J C09 C(C[6a]C[6a,6a]2)(N[5]C[5]2)(H)2 +U0J C12 C[6a](C[6a,6a]C[6a,6a]C[6a])2(CN[5]HH){2|H<1>,5|C<3>} +U0J C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>} +U0J C14 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +U0J C16 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U0J C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U0J C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +U0J C22 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>} +U0J C23 C[6a](C[6a,6a]C[6a,6a]C[6a])2(H){2|H<1>,5|C<3>} +U0J C25 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>} +U0J C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +U0J C28 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U0J C30 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +U0J C32 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +U0J C34 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]C)(C[6a]C[6a]H){3|C<3>,3|H<1>} +U0J N35 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +U0J N36 N[5](C[5]C[5]H)(CC[6a]HH)(C[5]N[5]){1|C<4>,1|H<1>} +U0J CL37 Cl +U0J CL38 Cl +U0J C43 C[5](N[5]C[5]C)2{2|H<1>} +U0J H1 H(C[5]C[5]N[5]) +U0J H2 H(C[5]C[5]N[5]) +U0J H3 H(CN[5]HH) +U0J H4 H(CN[5]HH) +U0J H5 H(CN[5]HH) +U0J H6 H(CC[6a]N[5]H) +U0J H7 H(CC[6a]N[5]H) +U0J H8 H(C[6a]C[6a,6a]C[6a]) +U0J H9 H(C[6a]C[6a]2) +U0J H10 H(C[6a]C[6a]2) +U0J H11 H(C[6a]C[6a,6a]C[6a]) +U0J H12 H(C[6a]C[6a,6a]2) +U0J H13 H(C[6a]C[6a,6a]C[6a]) +U0J H14 H(C[6a]C[6a]2) +U0J H15 H(C[6a]C[6a]2) +U0J H16 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U0J RU39 C43 SING n 1.92 0.14 1.92 0.14 +U0J RU39 CL37 SING n 2.38 0.05 2.38 0.05 +U0J RU39 CL38 SING n 2.38 0.05 2.38 0.05 +U0J C01 C03 DOUBLE n 1.336 0.0100 1.336 0.0100 +U0J C01 N35 SINGLE n 1.386 0.0100 1.386 0.0100 +U0J C03 N36 SINGLE n 1.387 0.0110 1.387 0.0110 +U0J C05 N35 SINGLE n 1.483 0.0200 1.483 0.0200 +U0J C09 C12 SINGLE n 1.511 0.0100 1.511 0.0100 +U0J C09 N36 SINGLE n 1.470 0.0100 1.470 0.0100 +U0J C12 C13 SINGLE y 1.412 0.0168 1.412 0.0168 +U0J C12 C34 DOUBLE y 1.412 0.0168 1.412 0.0168 +U0J C13 C14 DOUBLE y 1.429 0.0100 1.429 0.0100 +U0J C13 C22 SINGLE y 1.436 0.0126 1.436 0.0126 +U0J C14 C16 SINGLE y 1.364 0.0106 1.364 0.0106 +U0J C16 C18 DOUBLE y 1.402 0.0144 1.402 0.0144 +U0J C18 C20 SINGLE y 1.359 0.0134 1.359 0.0134 +U0J C20 C22 DOUBLE y 1.427 0.0106 1.427 0.0106 +U0J C22 C23 SINGLE y 1.387 0.0100 1.387 0.0100 +U0J C23 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 +U0J C25 C26 SINGLE y 1.427 0.0106 1.427 0.0106 +U0J C25 C34 SINGLE y 1.436 0.0126 1.436 0.0126 +U0J C26 C28 DOUBLE y 1.359 0.0134 1.359 0.0134 +U0J C28 C30 SINGLE y 1.402 0.0144 1.402 0.0144 +U0J C30 C32 DOUBLE y 1.364 0.0106 1.364 0.0106 +U0J C32 C34 SINGLE y 1.429 0.0100 1.429 0.0100 +U0J N35 C43 SINGLE n 1.362 0.0113 1.362 0.0113 +U0J N36 C43 SINGLE n 1.359 0.0100 1.359 0.0100 +U0J C01 H1 SINGLE n 1.085 0.0150 0.951 0.0100 +U0J C03 H2 SINGLE n 1.085 0.0150 0.951 0.0100 +U0J C05 H3 SINGLE n 1.092 0.0100 0.971 0.0160 +U0J C05 H4 SINGLE n 1.092 0.0100 0.971 0.0160 +U0J C05 H5 SINGLE n 1.092 0.0100 0.971 0.0160 +U0J C09 H6 SINGLE n 1.092 0.0100 0.979 0.0137 +U0J C09 H7 SINGLE n 1.092 0.0100 0.979 0.0137 +U0J C14 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +U0J C16 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C18 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C20 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C23 H12 SINGLE n 1.085 0.0150 0.946 0.0200 +U0J C26 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C28 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C30 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +U0J C32 H16 SINGLE n 1.085 0.0150 0.943 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U0J C03 C01 N35 107.031 1.50 +U0J C03 C01 H1 126.775 1.50 +U0J N35 C01 H1 126.194 2.56 +U0J C01 C03 N36 106.293 1.50 +U0J C01 C03 H2 126.781 1.50 +U0J N36 C03 H2 126.926 1.50 +U0J N35 C05 H3 109.806 3.00 +U0J N35 C05 H4 109.806 3.00 +U0J N35 C05 H5 109.806 3.00 +U0J H3 C05 H4 109.447 1.93 +U0J H3 C05 H5 109.447 1.93 +U0J H4 C05 H5 109.447 1.93 +U0J C12 C09 N36 112.078 2.17 +U0J C12 C09 H6 109.698 1.50 +U0J C12 C09 H7 109.698 1.50 +U0J N36 C09 H6 108.922 1.50 +U0J N36 C09 H7 108.922 1.50 +U0J H6 C09 H7 107.651 1.50 +U0J C09 C12 C13 119.815 1.50 +U0J C09 C12 C34 119.815 1.50 +U0J C13 C12 C34 120.371 1.50 +U0J C12 C13 C14 123.002 1.88 +U0J C12 C13 C22 119.442 1.52 +U0J C14 C13 C22 117.556 1.50 +U0J C13 C14 C16 121.446 1.50 +U0J C13 C14 H8 119.100 1.50 +U0J C16 C14 H8 119.455 1.50 +U0J C14 C16 C18 120.398 1.50 +U0J C14 C16 H9 119.816 1.50 +U0J C18 C16 H9 119.786 1.50 +U0J C16 C18 C20 120.398 1.50 +U0J C16 C18 H10 119.786 1.50 +U0J C20 C18 H10 119.816 1.50 +U0J C18 C20 C22 121.184 1.50 +U0J C18 C20 H11 119.593 1.50 +U0J C22 C20 H11 119.223 1.50 +U0J C13 C22 C20 119.018 1.50 +U0J C13 C22 C23 119.411 1.50 +U0J C20 C22 C23 121.571 1.50 +U0J C22 C23 C25 121.923 1.50 +U0J C22 C23 H12 119.039 1.50 +U0J C25 C23 H12 119.039 1.50 +U0J C23 C25 C26 121.571 1.50 +U0J C23 C25 C34 119.411 1.50 +U0J C26 C25 C34 119.018 1.50 +U0J C25 C26 C28 121.184 1.50 +U0J C25 C26 H13 119.223 1.50 +U0J C28 C26 H13 119.593 1.50 +U0J C26 C28 C30 120.398 1.50 +U0J C26 C28 H14 119.816 1.50 +U0J C30 C28 H14 119.786 1.50 +U0J C28 C30 C32 120.398 1.50 +U0J C28 C30 H15 119.786 1.50 +U0J C32 C30 H15 119.816 1.50 +U0J C30 C32 C34 121.446 1.50 +U0J C30 C32 H16 119.455 1.50 +U0J C34 C32 H16 119.100 1.50 +U0J C12 C34 C25 119.442 1.52 +U0J C12 C34 C32 123.002 1.88 +U0J C25 C34 C32 117.556 1.50 +U0J C01 N35 C05 124.315 1.61 +U0J C01 N35 C43 110.680 3.00 +U0J C05 N35 C43 125.005 3.00 +U0J C03 N36 C09 122.422 1.50 +U0J C03 N36 C43 112.105 1.50 +U0J C09 N36 C43 125.473 1.88 +U0J N35 C43 N36 103.891 1.50 +U0J CL37 RU39 CL38 90.0 5.0 +U0J CL37 RU39 C43 90.0 5.0 +U0J CL38 RU39 C43 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U0J sp2_sp2_1 N35 C01 C03 N36 0.000 5.0 1 +U0J sp2_sp2_4 H1 C01 C03 H2 0.000 5.0 1 +U0J sp2_sp2_69 C03 C01 N35 C43 0.000 5.0 1 +U0J sp2_sp2_72 H1 C01 N35 C05 0.000 5.0 1 +U0J const_17 C13 C22 C23 C25 0.000 0.0 1 +U0J const_20 C20 C22 C23 H12 0.000 0.0 1 +U0J const_21 C22 C23 C25 C34 0.000 0.0 1 +U0J const_24 H12 C23 C25 C26 0.000 0.0 1 +U0J const_49 C34 C25 C26 C28 0.000 0.0 1 +U0J const_52 C23 C25 C26 H13 0.000 0.0 1 +U0J const_25 C23 C25 C34 C12 0.000 0.0 1 +U0J const_28 C26 C25 C34 C32 0.000 0.0 1 +U0J const_53 C25 C26 C28 C30 0.000 0.0 1 +U0J const_56 H13 C26 C28 H14 0.000 0.0 1 +U0J const_57 C26 C28 C30 C32 0.000 0.0 1 +U0J const_60 H14 C28 C30 H15 0.000 0.0 1 +U0J const_61 C28 C30 C32 C34 0.000 0.0 1 +U0J const_64 H15 C30 C32 H16 0.000 0.0 1 +U0J const_65 C30 C32 C34 C25 0.000 0.0 1 +U0J const_68 H16 C32 C34 C12 0.000 0.0 1 +U0J other_tor_4 N36 C43 N35 C05 180.000 20.0 1 +U0J other_tor_2 N35 C43 N36 C09 180.000 20.0 1 +U0J sp2_sp2_5 C01 C03 N36 C43 0.000 5.0 1 +U0J sp2_sp2_8 H2 C03 N36 C09 0.000 5.0 1 +U0J sp2_sp3_1 C01 N35 C05 H3 150.000 20.0 6 +U0J sp2_sp3_14 C03 N36 C09 C12 -90.000 20.0 6 +U0J sp2_sp3_8 C13 C12 C09 N36 -90.000 20.0 6 +U0J const_73 C13 C12 C34 C25 0.000 0.0 1 +U0J const_76 C09 C12 C34 C32 0.000 0.0 1 +U0J const_sp2_sp2_9 C34 C12 C13 C22 0.000 0.0 1 +U0J const_12 C09 C12 C13 C14 0.000 0.0 1 +U0J const_13 C12 C13 C22 C23 0.000 0.0 1 +U0J const_16 C14 C13 C22 C20 0.000 0.0 1 +U0J const_29 C22 C13 C14 C16 0.000 0.0 1 +U0J const_32 C12 C13 C14 H8 0.000 0.0 1 +U0J const_33 C13 C14 C16 C18 0.000 0.0 1 +U0J const_36 H8 C14 C16 H9 0.000 0.0 1 +U0J const_37 C14 C16 C18 C20 0.000 0.0 1 +U0J const_40 H9 C16 C18 H10 0.000 0.0 1 +U0J const_41 C16 C18 C20 C22 0.000 0.0 1 +U0J const_44 H10 C18 C20 H11 0.000 0.0 1 +U0J const_45 C18 C20 C22 C13 0.000 0.0 1 +U0J const_48 H11 C20 C22 C23 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +U0J plan-1 C09 0.020 +U0J plan-1 C12 0.020 +U0J plan-1 C13 0.020 +U0J plan-1 C14 0.020 +U0J plan-1 C20 0.020 +U0J plan-1 C22 0.020 +U0J plan-1 C23 0.020 +U0J plan-1 C25 0.020 +U0J plan-1 C26 0.020 +U0J plan-1 C32 0.020 +U0J plan-1 C34 0.020 +U0J plan-1 H12 0.020 +U0J plan-2 C12 0.020 +U0J plan-2 C13 0.020 +U0J plan-2 C14 0.020 +U0J plan-2 C16 0.020 +U0J plan-2 C18 0.020 +U0J plan-2 C20 0.020 +U0J plan-2 C22 0.020 +U0J plan-2 C23 0.020 +U0J plan-2 H10 0.020 +U0J plan-2 H11 0.020 +U0J plan-2 H8 0.020 +U0J plan-2 H9 0.020 +U0J plan-3 C12 0.020 +U0J plan-3 C23 0.020 +U0J plan-3 C25 0.020 +U0J plan-3 C26 0.020 +U0J plan-3 C28 0.020 +U0J plan-3 C30 0.020 +U0J plan-3 C32 0.020 +U0J plan-3 C34 0.020 +U0J plan-3 H13 0.020 +U0J plan-3 H14 0.020 +U0J plan-3 H15 0.020 +U0J plan-3 H16 0.020 +U0J plan-4 C01 0.020 +U0J plan-4 C03 0.020 +U0J plan-4 H1 0.020 +U0J plan-4 N35 0.020 +U0J plan-5 C01 0.020 +U0J plan-5 C03 0.020 +U0J plan-5 H2 0.020 +U0J plan-5 N36 0.020 +U0J plan-6 C01 0.020 +U0J plan-6 C05 0.020 +U0J plan-6 C43 0.020 +U0J plan-6 N35 0.020 +U0J plan-7 C03 0.020 +U0J plan-7 C09 0.020 +U0J plan-7 C43 0.020 +U0J plan-7 N36 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U0J ring-1 C01 NO +U0J ring-1 C03 NO +U0J ring-1 N35 NO +U0J ring-1 N36 NO +U0J ring-1 C43 NO +U0J ring-2 C12 YES +U0J ring-2 C13 YES +U0J ring-2 C22 YES +U0J ring-2 C23 YES +U0J ring-2 C25 YES +U0J ring-2 C34 YES +U0J ring-3 C13 YES +U0J ring-3 C14 YES +U0J ring-3 C16 YES +U0J ring-3 C18 YES +U0J ring-3 C20 YES +U0J ring-3 C22 YES +U0J ring-4 C25 YES +U0J ring-4 C26 YES +U0J ring-4 C28 YES +U0J ring-4 C30 YES +U0J ring-4 C32 YES +U0J ring-4 C34 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U0J acedrg 290 "dictionary generator" +U0J acedrg_database 12 "data source" +U0J rdkit 2019.09.1 "Chemoinformatics tool" +U0J servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +U0J servalcat 0.4.62 'optimization tool' diff --git a/u/U5J.cif b/u/U5J.cif new file mode 100644 index 0000000000..d2394e40b1 --- /dev/null +++ b/u/U5J.cif @@ -0,0 +1,322 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U5J U5J "[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury" NON-POLYMER 36 20 . + +data_comp_U5J + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U5J HG2 HG2 HG HG 2.00 6.748 35.324 75.220 +U5J C13 C13 C CR16 0 10.220 41.848 72.025 +U5J C15 C15 C CR16 0 8.037 41.253 71.248 +U5J C03 C03 C CH2 -1 5.800 37.155 75.515 +U5J C04 C04 C CH1 0 6.518 37.903 76.620 +U5J C06 C06 C CH3 0 5.250 39.470 78.114 +U5J C07 C07 C CH2 0 7.990 38.207 76.308 +U5J C09 C09 C C 0 9.043 39.019 74.210 +U5J C11 C11 C CR6 0 9.028 40.050 73.128 +U5J C12 C12 C CR16 0 10.150 40.875 72.991 +U5J C14 C14 C CR16 0 9.164 42.035 71.155 +U5J C16 C16 C CR6 0 7.961 40.252 72.226 +U5J C18 C18 C CH2 0 6.702 38.275 71.573 +U5J C19 C19 C C 0 5.316 37.673 71.736 +U5J N08 N08 N NH1 0 8.181 39.175 75.230 +U5J O01 O01 O O -1 7.459 34.636 73.013 +U5J O05 O05 O O2 0 5.836 39.152 76.853 +U5J O10 O10 O O 0 9.822 38.065 74.121 +U5J O17 O17 O O 0 6.856 39.438 72.376 +U5J O20 O20 O O 0 5.243 36.464 72.048 +U5J O21 O21 O OC -1 4.342 38.434 71.546 +U5J H1 H1 H H 0 10.990 42.388 71.956 +U5J H2 H2 H H 0 7.321 41.382 70.652 +U5J H3 H3 H H 0 4.904 37.000 75.773 +U5J H17 H17 H H 0 5.811 37.660 74.716 +U5J H4 H4 H H 0 6.487 37.353 77.443 +U5J H5 H5 H H 0 4.846 40.349 78.067 +U5J H6 H6 H H 0 5.933 39.472 78.801 +U5J H7 H7 H H 0 4.567 38.818 78.331 +U5J H8 H8 H H 0 8.415 38.561 77.125 +U5J H9 H9 H H 0 8.445 37.362 76.080 +U5J H10 H10 H H 0 10.875 40.755 73.579 +U5J H11 H11 H H 0 9.213 42.704 70.491 +U5J H12 H12 H H 0 6.844 38.505 70.634 +U5J H13 H13 H H 0 7.374 37.613 71.827 +U5J H14 H14 H H 0 7.698 39.901 75.239 +U5J H15 H15 H H 0 6.801 34.244 72.608 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U5J C13 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +U5J C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +U5J C03 C(CCHO)(H)2 +U5J C04 C(CHHN)(CHH)(OC)(H) +U5J C06 C(OC)(H)3 +U5J C07 C(CCHO)(NCH)(H)2 +U5J C09 C(C[6a]C[6a]2)(NCH)(O) +U5J C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CNO){1|C<3>,2|H<1>} +U5J C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>} +U5J C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +U5J C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(OC){1|C<3>,2|H<1>} +U5J C18 C(OC[6a])(COO)(H)2 +U5J C19 C(CHHO)(O)2 +U5J N08 N(CC[6a]O)(CCHH)(H) +U5J O01 O(H) +U5J O05 O(CCCH)(CH3) +U5J O10 O(CC[6a]N) +U5J O17 O(C[6a]C[6a]2)(CCHH) +U5J O20 O(CCO) +U5J O21 O(CCO) +U5J H1 H(C[6a]C[6a]2) +U5J H2 H(C[6a]C[6a]2) +U5J H3 H(CCH) +U5J H17 H(CCH) +U5J H4 H(CCCO) +U5J H5 H(CHHO) +U5J H6 H(CHHO) +U5J H7 H(CHHO) +U5J H8 H(CCHN) +U5J H9 H(CCHN) +U5J H10 H(C[6a]C[6a]2) +U5J H11 H(C[6a]C[6a]2) +U5J H12 H(CCHO) +U5J H13 H(CCHO) +U5J H14 H(NCC) +U5J H15 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U5J C03 HG2 SING n 2.08 0.06 2.08 0.06 +U5J HG2 O01 SING n 2.42 0.19 2.42 0.19 +U5J C15 C14 SINGLE y 1.376 0.0119 1.376 0.0119 +U5J C13 C14 DOUBLE y 1.383 0.0129 1.383 0.0129 +U5J C15 C16 DOUBLE y 1.394 0.0200 1.394 0.0200 +U5J C18 C19 SINGLE n 1.519 0.0100 1.519 0.0100 +U5J C18 O17 SINGLE n 1.419 0.0106 1.419 0.0106 +U5J C19 O20 DOUBLE n 1.251 0.0143 1.251 0.0143 +U5J C19 O21 SINGLE n 1.251 0.0143 1.251 0.0143 +U5J C13 C12 SINGLE y 1.374 0.0124 1.374 0.0124 +U5J C16 O17 SINGLE n 1.378 0.0100 1.378 0.0100 +U5J C11 C16 SINGLE y 1.409 0.0100 1.409 0.0100 +U5J C11 C12 DOUBLE y 1.398 0.0100 1.398 0.0100 +U5J C09 C11 SINGLE n 1.494 0.0104 1.494 0.0104 +U5J C09 O10 DOUBLE n 1.230 0.0143 1.230 0.0143 +U5J C09 N08 SINGLE n 1.337 0.0100 1.337 0.0100 +U5J C07 N08 SINGLE n 1.455 0.0100 1.455 0.0100 +U5J C03 C04 SINGLE n 1.506 0.0200 1.506 0.0200 +U5J C04 C07 SINGLE n 1.527 0.0138 1.527 0.0138 +U5J C04 O05 SINGLE n 1.427 0.0170 1.427 0.0170 +U5J C06 O05 SINGLE n 1.422 0.0100 1.422 0.0100 +U5J C13 H1 SINGLE n 1.085 0.0150 0.943 0.0175 +U5J C15 H2 SINGLE n 1.085 0.0150 0.941 0.0175 +U5J C03 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +U5J C03 H17 SINGLE n 1.092 0.0100 0.945 0.0129 +U5J C04 H4 SINGLE n 1.092 0.0100 0.988 0.0198 +U5J C06 H5 SINGLE n 1.092 0.0100 0.968 0.0164 +U5J C06 H6 SINGLE n 1.092 0.0100 0.968 0.0164 +U5J C06 H7 SINGLE n 1.092 0.0100 0.968 0.0164 +U5J C07 H8 SINGLE n 1.092 0.0100 0.986 0.0113 +U5J C07 H9 SINGLE n 1.092 0.0100 0.986 0.0113 +U5J C12 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +U5J C14 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +U5J C18 H12 SINGLE n 1.092 0.0100 0.977 0.0130 +U5J C18 H13 SINGLE n 1.092 0.0100 0.977 0.0130 +U5J N08 H14 SINGLE n 1.013 0.0120 0.868 0.0200 +U5J O01 H15 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U5J HG2 C03 C04 109.47 5.0 +U5J HG2 C03 H3 109.47 5.0 +U5J HG2 C03 H17 109.47 5.0 +U5J HG2 O01 H15 109.47 5.0 +U5J C14 C13 C12 120.330 1.50 +U5J C14 C13 H1 119.890 1.50 +U5J C12 C13 H1 119.780 1.50 +U5J C14 C15 C16 119.782 1.50 +U5J C14 C15 H2 120.175 1.50 +U5J C16 C15 H2 120.043 1.50 +U5J C04 C03 H3 109.471 3.00 +U5J C04 C03 H17 109.471 3.00 +U5J H3 C03 H17 109.471 3.00 +U5J C03 C04 C07 111.339 3.00 +U5J C03 C04 O05 110.111 3.00 +U5J C03 C04 H4 109.211 1.50 +U5J C07 C04 O05 108.764 3.00 +U5J C07 C04 H4 108.678 1.50 +U5J O05 C04 H4 108.709 1.89 +U5J O05 C06 H5 109.428 1.50 +U5J O05 C06 H6 109.428 1.50 +U5J O05 C06 H7 109.428 1.50 +U5J H5 C06 H6 109.526 2.98 +U5J H5 C06 H7 109.526 2.98 +U5J H6 C06 H7 109.526 2.98 +U5J N08 C07 C04 111.258 3.00 +U5J N08 C07 H8 109.076 1.50 +U5J N08 C07 H9 109.076 1.50 +U5J C04 C07 H8 109.076 1.50 +U5J C04 C07 H9 109.076 1.50 +U5J H8 C07 H9 108.043 1.50 +U5J C11 C09 O10 120.021 1.50 +U5J C11 C09 N08 118.037 1.57 +U5J O10 C09 N08 121.942 1.50 +U5J C16 C11 C12 116.970 1.50 +U5J C16 C11 C09 124.845 2.56 +U5J C12 C11 C09 118.185 3.00 +U5J C13 C12 C11 121.873 1.50 +U5J C13 C12 H10 119.359 1.50 +U5J C11 C12 H10 118.768 1.50 +U5J C15 C14 C13 120.787 1.50 +U5J C15 C14 H11 119.411 1.50 +U5J C13 C14 H11 119.801 1.50 +U5J C15 C16 O17 122.817 2.58 +U5J C15 C16 C11 120.257 1.50 +U5J O17 C16 C11 116.926 1.50 +U5J C19 C18 O17 111.537 3.00 +U5J C19 C18 H12 109.297 1.50 +U5J C19 C18 H13 109.297 1.50 +U5J O17 C18 H12 109.522 1.50 +U5J O17 C18 H13 109.522 1.50 +U5J H12 C18 H13 108.091 1.50 +U5J C18 C19 O20 117.214 3.00 +U5J C18 C19 O21 117.214 3.00 +U5J O20 C19 O21 125.571 1.50 +U5J C09 N08 C07 122.014 1.50 +U5J C09 N08 H14 119.344 3.00 +U5J C07 N08 H14 118.642 1.50 +U5J C04 O05 C06 113.433 3.00 +U5J C18 O17 C16 116.956 3.00 +U5J C03 HG2 O01 120.001 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U5J const_21 C11 C12 C13 C14 0.000 0.0 1 +U5J const_24 H10 C12 C13 H1 0.000 0.0 1 +U5J const_sp2_sp2_1 C12 C13 C14 C15 0.000 0.0 1 +U5J const_sp2_sp2_4 H1 C13 C14 H11 0.000 0.0 1 +U5J sp2_sp2_25 C15 C16 O17 C18 180.000 5.0 2 +U5J sp2_sp3_2 O20 C19 C18 O17 120.000 20.0 6 +U5J sp3_sp3_1 C19 C18 O17 C16 180.000 20.0 3 +U5J const_sp2_sp2_9 C14 C15 C16 C11 0.000 0.0 1 +U5J const_12 H2 C15 C16 O17 0.000 0.0 1 +U5J const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 +U5J const_sp2_sp2_8 H11 C14 C15 H2 0.000 0.0 1 +U5J sp3_sp3_4 H3 C03 C04 C07 180.000 10.0 3 +U5J sp3_sp3_19 C03 C04 O05 C06 180.000 10.0 3 +U5J sp3_sp3_10 C03 C04 C07 N08 180.000 10.0 3 +U5J sp3_sp3_22 H5 C06 O05 C04 180.000 10.0 3 +U5J sp2_sp3_8 C09 N08 C07 C04 120.000 20.0 6 +U5J sp2_sp2_31 C11 C09 N08 C07 180.000 5.0 2 +U5J sp2_sp2_34 O10 C09 N08 H14 180.000 5.0 2 +U5J sp2_sp2_27 N08 C09 C11 C16 180.000 5.0 2 +U5J sp2_sp2_30 O10 C09 C11 C12 180.000 5.0 2 +U5J const_13 C12 C11 C16 C15 0.000 0.0 1 +U5J const_16 C09 C11 C16 O17 0.000 0.0 1 +U5J const_17 C16 C11 C12 C13 0.000 0.0 1 +U5J const_20 C09 C11 C12 H10 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +U5J chir_1 C04 O05 C07 C03 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +U5J plan-1 C09 0.020 +U5J plan-1 C11 0.020 +U5J plan-1 C12 0.020 +U5J plan-1 C13 0.020 +U5J plan-1 C14 0.020 +U5J plan-1 C15 0.020 +U5J plan-1 C16 0.020 +U5J plan-1 H1 0.020 +U5J plan-1 H10 0.020 +U5J plan-1 H11 0.020 +U5J plan-1 H2 0.020 +U5J plan-1 O17 0.020 +U5J plan-2 C09 0.020 +U5J plan-2 C11 0.020 +U5J plan-2 N08 0.020 +U5J plan-2 O10 0.020 +U5J plan-3 C18 0.020 +U5J plan-3 C19 0.020 +U5J plan-3 O20 0.020 +U5J plan-3 O21 0.020 +U5J plan-4 C07 0.020 +U5J plan-4 C09 0.020 +U5J plan-4 H14 0.020 +U5J plan-4 N08 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U5J ring-1 C13 YES +U5J ring-1 C15 YES +U5J ring-1 C11 YES +U5J ring-1 C12 YES +U5J ring-1 C14 YES +U5J ring-1 C16 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U5J acedrg 290 "dictionary generator" +U5J acedrg_database 12 "data source" +U5J rdkit 2019.09.1 "Chemoinformatics tool" +U5J servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +U5J servalcat 0.4.62 'optimization tool' diff --git a/u/U7U.cif b/u/U7U.cif new file mode 100644 index 0000000000..b696caf4e9 --- /dev/null +++ b/u/U7U.cif @@ -0,0 +1,462 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U7U U7U "Mn-Mo(6)-O(24)-C(10) cluster" NON-POLYMER 52 34 . + +data_comp_U7U + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U7U MN1 MN1 MN MN 6.00 17.817 -8.329 0.817 +U7U MO1 MO1 MO MO 10.00 16.797 -7.673 -1.482 +U7U MO2 MO2 MO MO 10.00 20.284 -7.725 1.363 +U7U MO3 MO3 MO MO 10.00 19.266 -7.069 -0.932 +U7U MO4 MO4 MO MO 10.00 15.352 -8.932 0.266 +U7U MO5 MO5 MO MO 10.00 18.833 -8.987 3.115 +U7U MO6 MO6 MO MO 10.00 16.369 -9.590 2.567 +U7U C01 C01 C CH3 0 19.129 -12.160 -0.859 +U7U C02 C02 C CH3 0 16.507 -4.496 2.494 +U7U C1 C1 C CT 0 18.665 -10.807 -0.267 +U7U C2 C2 C CH2 0 18.658 -9.743 -1.407 +U7U C3 C3 C CH2 0 19.662 -10.390 0.858 +U7U C4 C4 C CH2 0 17.231 -10.986 0.317 +U7U C5 C5 C CT 0 16.969 -5.849 1.902 +U7U C6 C6 C CH2 0 15.973 -6.265 0.776 +U7U C7 C7 C CH2 0 18.404 -5.671 1.317 +U7U C8 C8 C CH2 0 16.976 -6.914 3.041 +U7U O1 O1 O OC -1 18.959 -6.858 0.732 +U7U O10 O10 O O -2 20.023 -7.770 3.045 +U7U O11 O11 O O -2 19.973 -7.103 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+_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +U7U chir_1 C1 C2 C3 C4 both +U7U chir_2 C5 C6 C7 C8 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U7U acedrg 289 "dictionary generator" +U7U acedrg_database 12 "data source" +U7U rdkit 2019.09.1 "Chemoinformatics tool" +U7U servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +U7U servalcat 0.4.62 'optimization tool' diff --git a/u/U8G.cif b/u/U8G.cif new file mode 100644 index 0000000000..2e134b1981 --- /dev/null +++ b/u/U8G.cif @@ -0,0 +1,351 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U8G U8G . NON-POLYMER 44 21 . + +data_comp_U8G + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U8G RH01 RH01 RH RH 1.00 5.832 28.298 -3.931 +U8G C31 C31 C CR5 -1 5.373 26.613 -2.730 +U8G C32 C32 C CH3 0 7.265 25.228 -3.507 +U8G C36 C36 C CH3 0 3.352 27.567 -1.638 +U8G C40 C40 C CR15 0 4.377 25.292 -1.295 +U8G C42 C42 C CR5 0 5.450 24.619 -1.798 +U8G C43 C43 C CH2 0 5.878 23.236 -1.429 +U8G N04 N04 N NR5 0 6.070 25.446 -2.687 +U8G N07 N07 N NR5 1 4.333 26.506 -1.868 +U8G C1 C1 C CH1 0 5.475 22.119 -2.420 +U8G C2 C2 C C 0 6.699 21.310 -2.845 +U8G N1 N1 N N31 0 4.427 21.249 -1.892 +U8G C4 C4 C C 0 4.010 20.131 -2.534 +U8G O2 O2 O O 0 7.154 20.515 -1.866 +U8G O1 O1 O O 0 7.176 21.402 -3.948 +U8G C7 C7 C CH3 0 8.318 19.668 -2.053 +U8G O3 O3 O O 0 4.382 19.043 -1.799 +U8G O4 O4 O O 0 3.388 20.135 -3.607 +U8G C6 C6 C CT 0 4.136 17.611 -2.143 +U8G C8 C8 C CH3 0 4.871 17.248 -3.434 +U8G C9 C9 C CH3 0 2.637 17.322 -2.231 +U8G C10 C10 C CH3 0 4.763 16.928 -0.934 +U8G H1 H1 H H 0 7.326 25.906 -4.198 +U8G H2 H2 H H 0 7.222 24.355 -3.924 +U8G H3 H3 H H 0 8.052 25.275 -2.943 +U8G H4 H4 H H 0 3.776 28.433 -1.737 +U8G H5 H5 H H 0 2.993 27.487 -0.741 +U8G H6 H6 H H 0 2.632 27.487 -2.280 +U8G H7 H7 H H 0 3.761 24.963 -0.652 +U8G H8 H8 H H 0 5.505 23.020 -0.546 +U8G H9 H9 H H 0 6.854 23.225 -1.311 +U8G H10 H10 H H 0 5.116 22.543 -3.239 +U8G H12 H12 H H 0 3.815 21.604 -1.385 +U8G H13 H13 H H 0 8.156 19.057 -2.790 +U8G H14 H14 H H 0 8.483 19.162 -1.241 +U8G H15 H15 H H 0 9.090 20.222 -2.253 +U8G H16 H16 H H 0 4.780 16.294 -3.610 +U8G H17 H17 H H 0 5.814 17.472 -3.350 +U8G H18 H18 H H 0 4.493 17.747 -4.178 +U8G H19 H19 H H 0 2.250 17.812 -2.976 +U8G H20 H20 H H 0 2.199 17.604 -1.408 +U8G H21 H21 H H 0 2.490 16.368 -2.363 +U8G H22 H22 H H 0 4.683 15.961 -1.018 +U8G H23 H23 H H 0 4.312 17.218 -0.121 +U8G H24 H24 H H 0 5.705 17.168 -0.872 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U8G C31 C[5](N[5]C[5]C)2{1|C<4>,1|H<1>} +U8G C32 C(N[5]C[5]2)(H)3 +U8G C36 C(N[5]C[5]2)(H)3 +U8G C40 C[5](C[5]N[5]C)(N[5]C[5]C)(H){1|C<4>} +U8G C42 C[5](C[5]N[5]H)(N[5]C[5]C)(CCHH){1|C<4>} +U8G C43 C(C[5]C[5]N[5])(CCHN)(H)2 +U8G N04 N[5](C[5]C[5]C)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +U8G N07 N[5](C[5]C[5]H)(C[5]N[5])(CH3){2|C<4>} +U8G C1 C(CC[5]HH)(COO)(NCH)(H) +U8G C2 C(CCHN)(OC)(O) +U8G N1 N(CCCH)(COO)(H) +U8G C4 C(NCH)(OC)(O) +U8G O2 O(CH3)(CCO) +U8G O1 O(CCO) +U8G C7 C(OC)(H)3 +U8G O3 O(CC3)(CNO) +U8G O4 O(CNO) +U8G C6 C(CH3)3(OC) +U8G C8 C(CCCO)(H)3 +U8G C9 C(CCCO)(H)3 +U8G C10 C(CCCO)(H)3 +U8G H1 H(CN[5]HH) +U8G H2 H(CN[5]HH) +U8G H3 H(CN[5]HH) +U8G H4 H(CN[5]HH) +U8G H5 H(CN[5]HH) +U8G H6 H(CN[5]HH) +U8G H7 H(C[5]C[5]N[5]) +U8G H8 H(CC[5]CH) +U8G H9 H(CC[5]CH) +U8G H10 H(CCCN) +U8G H12 H(NCC) +U8G H13 H(CHHO) +U8G H14 H(CHHO) +U8G H15 H(CHHO) +U8G H16 H(CCHH) +U8G H17 H(CCHH) +U8G H18 H(CCHH) +U8G H19 H(CCHH) +U8G H20 H(CCHH) +U8G H21 H(CCHH) +U8G H22 H(CCHH) +U8G H23 H(CCHH) +U8G H24 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U8G C31 RH01 SING n 2.12 0.12 2.12 0.12 +U8G C42 C43 SINGLE n 1.491 0.0100 1.491 0.0100 +U8G C40 C42 DOUBLE y 1.359 0.0133 1.359 0.0133 +U8G C40 N07 SINGLE y 1.344 0.0103 1.344 0.0103 +U8G C42 N04 SINGLE y 1.359 0.0100 1.359 0.0100 +U8G C36 N07 SINGLE n 1.463 0.0100 1.463 0.0100 +U8G C31 N07 DOUBLE y 1.362 0.0200 1.362 0.0200 +U8G C32 N04 SINGLE n 1.463 0.0100 1.463 0.0100 +U8G C31 N04 SINGLE y 1.362 0.0200 1.362 0.0200 +U8G C43 C1 SINGLE n 1.539 0.0107 1.539 0.0107 +U8G C1 C2 SINGLE n 1.520 0.0112 1.520 0.0112 +U8G C1 N1 SINGLE n 1.454 0.0100 1.454 0.0100 +U8G N1 C4 SINGLE n 1.351 0.0118 1.351 0.0118 +U8G C2 O2 SINGLE n 1.332 0.0131 1.332 0.0131 +U8G C2 O1 DOUBLE n 1.204 0.0100 1.204 0.0100 +U8G O2 C7 SINGLE n 1.447 0.0133 1.447 0.0133 +U8G C4 O3 SINGLE n 1.349 0.0131 1.349 0.0131 +U8G C4 O4 DOUBLE n 1.234 0.0162 1.234 0.0162 +U8G O3 C6 SINGLE n 1.479 0.0112 1.479 0.0112 +U8G C6 C8 SINGLE n 1.512 0.0126 1.512 0.0126 +U8G C6 C9 SINGLE n 1.512 0.0126 1.512 0.0126 +U8G C6 C10 SINGLE n 1.512 0.0126 1.512 0.0126 +U8G C32 H1 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C32 H2 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C32 H3 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C36 H4 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C36 H5 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C36 H6 SINGLE n 1.092 0.0100 0.969 0.0154 +U8G C40 H7 SINGLE n 1.085 0.0150 0.949 0.0120 +U8G C43 H8 SINGLE n 1.092 0.0100 0.982 0.0176 +U8G C43 H9 SINGLE n 1.092 0.0100 0.982 0.0176 +U8G C1 H10 SINGLE n 1.092 0.0100 0.989 0.0198 +U8G N1 H12 SINGLE n 1.013 0.0120 0.868 0.0200 +U8G C7 H13 SINGLE n 1.092 0.0100 0.971 0.0163 +U8G C7 H14 SINGLE n 1.092 0.0100 0.971 0.0163 +U8G C7 H15 SINGLE n 1.092 0.0100 0.971 0.0163 +U8G C8 H16 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C8 H17 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C8 H18 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C9 H19 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C9 H20 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C9 H21 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C10 H22 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C10 H23 SINGLE n 1.092 0.0100 0.972 0.0176 +U8G C10 H24 SINGLE n 1.092 0.0100 0.972 0.0176 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U8G RH01 C31 N07 125.7155 5.0 +U8G RH01 C31 N04 125.7155 5.0 +U8G N07 C31 N04 108.569 3.00 +U8G N04 C32 H1 109.662 2.91 +U8G N04 C32 H2 109.662 2.91 +U8G N04 C32 H3 109.662 2.91 +U8G H1 C32 H2 109.447 1.93 +U8G H1 C32 H3 109.447 1.93 +U8G H2 C32 H3 109.447 1.93 +U8G N07 C36 H4 109.806 3.00 +U8G N07 C36 H5 109.806 3.00 +U8G N07 C36 H6 109.806 3.00 +U8G H4 C36 H5 109.447 1.93 +U8G H4 C36 H6 109.447 1.93 +U8G H5 C36 H6 109.447 1.93 +U8G C42 C40 N07 107.320 1.50 +U8G C42 C40 H7 126.706 3.00 +U8G N07 C40 H7 125.974 2.56 +U8G C43 C42 C40 130.337 3.00 +U8G C43 C42 N04 122.689 3.00 +U8G C40 C42 N04 106.974 1.50 +U8G C42 C43 C1 113.678 3.00 +U8G C42 C43 H8 109.191 1.50 +U8G C42 C43 H9 109.191 1.50 +U8G C1 C43 H8 108.838 1.50 +U8G C1 C43 H9 108.838 1.50 +U8G H8 C43 H9 107.846 2.68 +U8G C42 N04 C32 127.577 2.55 +U8G C42 N04 C31 108.569 3.00 +U8G C32 N04 C31 123.855 3.00 +U8G C40 N07 C36 127.610 1.61 +U8G C40 N07 C31 108.569 3.00 +U8G C36 N07 C31 123.821 3.00 +U8G C43 C1 C2 110.557 3.00 +U8G C43 C1 N1 110.315 3.00 +U8G C43 C1 H10 108.788 1.50 +U8G C2 C1 N1 110.481 1.54 +U8G C2 C1 H10 107.980 1.92 +U8G N1 C1 H10 107.921 1.50 +U8G C1 C2 O2 111.363 2.35 +U8G C1 C2 O1 124.301 3.00 +U8G O2 C2 O1 124.336 1.50 +U8G C1 N1 C4 119.775 2.82 +U8G C1 N1 H12 117.725 3.00 +U8G C4 N1 H12 115.945 3.00 +U8G N1 C4 O3 109.678 1.50 +U8G N1 C4 O4 124.820 1.50 +U8G O3 C4 O4 125.502 1.50 +U8G C2 O2 C7 116.024 2.65 +U8G O2 C7 H13 109.391 1.50 +U8G O2 C7 H14 109.391 1.50 +U8G O2 C7 H15 109.391 1.50 +U8G H13 C7 H14 109.526 2.98 +U8G H13 C7 H15 109.526 2.98 +U8G H14 C7 H15 109.526 2.98 +U8G C4 O3 C6 120.869 1.50 +U8G O3 C6 C8 107.310 3.00 +U8G O3 C6 C9 107.310 3.00 +U8G O3 C6 C10 107.310 3.00 +U8G C8 C6 C9 111.556 1.74 +U8G C8 C6 C10 111.556 1.74 +U8G C9 C6 C10 111.556 1.74 +U8G C6 C8 H16 109.498 1.50 +U8G C6 C8 H17 109.498 1.50 +U8G C6 C8 H18 109.498 1.50 +U8G H16 C8 H17 109.423 1.92 +U8G H16 C8 H18 109.423 1.92 +U8G H17 C8 H18 109.423 1.92 +U8G C6 C9 H19 109.498 1.50 +U8G C6 C9 H20 109.498 1.50 +U8G C6 C9 H21 109.498 1.50 +U8G H19 C9 H20 109.423 1.92 +U8G H19 C9 H21 109.423 1.92 +U8G H20 C9 H21 109.423 1.92 +U8G C6 C10 H22 109.498 1.50 +U8G C6 C10 H23 109.498 1.50 +U8G C6 C10 H24 109.498 1.50 +U8G H22 C10 H23 109.423 1.92 +U8G H22 C10 H24 109.423 1.92 +U8G H23 C10 H24 109.423 1.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U8G const_0 N07 C31 N04 C42 0.000 0.0 1 +U8G const_1 N04 C31 N07 C40 0.000 0.0 1 +U8G sp2_sp3_1 O3 C4 N1 C1 180.000 20.0 2 +U8G sp2_sp2_1 N1 C4 O3 C6 180.000 5.0 2 +U8G sp2_sp3_2 H13 C7 O2 C2 -60.000 20.0 3 +U8G sp2_sp3_3 C8 C6 O3 C4 180.000 20.0 3 +U8G sp3_sp3_1 O3 C6 C8 H16 180.000 10.0 3 +U8G sp3_sp3_2 O3 C6 C9 H19 60.000 10.0 3 +U8G sp3_sp3_3 H22 C10 C6 O3 180.000 10.0 3 +U8G sp2_sp3_4 C42 N04 C32 H1 150.000 20.0 6 +U8G sp2_sp3_5 C40 N07 C36 H4 150.000 20.0 6 +U8G const_2 N07 C40 C42 N04 0.000 0.0 1 +U8G const_3 H7 C40 C42 C43 0.000 0.0 1 +U8G const_4 C42 C40 N07 C31 0.000 0.0 1 +U8G const_5 H7 C40 N07 C36 0.000 0.0 1 +U8G sp2_sp3_6 C40 C42 C43 C1 -90.000 20.0 6 +U8G const_6 C40 C42 N04 C31 0.000 0.0 1 +U8G const_7 C43 C42 N04 C32 0.000 0.0 1 +U8G sp3_sp3_4 C2 C1 C43 C42 180.000 10.0 3 +U8G sp3_sp3_5 C4 N1 C1 C43 0.000 10.0 6 +U8G sp2_sp3_7 O2 C2 C1 C43 120.000 20.0 6 +U8G sp2_sp2_2 C1 C2 O2 C7 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +U8G chir_1 C1 N1 C2 C43 both +U8G chir_2 C6 O3 C8 C9 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +U8G plan-1 RH01 0.020 +U8G plan-1 C31 0.020 +U8G plan-1 C32 0.020 +U8G plan-1 C36 0.020 +U8G plan-1 C40 0.020 +U8G plan-1 C42 0.020 +U8G plan-1 C43 0.020 +U8G plan-1 H7 0.020 +U8G plan-1 N04 0.020 +U8G plan-1 N07 0.020 +U8G plan-2 C1 0.020 +U8G plan-2 C2 0.020 +U8G plan-2 O1 0.020 +U8G plan-2 O2 0.020 +U8G plan-3 C4 0.020 +U8G plan-3 N1 0.020 +U8G plan-3 O3 0.020 +U8G plan-3 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U8G ring-1 C31 NO +U8G ring-1 C40 NO +U8G ring-1 C42 NO +U8G ring-1 N04 NO +U8G ring-1 N07 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U8G acedrg 292 'dictionary generator' +U8G 'acedrg_database' 12 'data source' +U8G rdkit 2019.09.1 'Chemoinformatics tool' +U8G servalcat 0.4.69 'optimization tool' +U8G metalCoord 0.1.19 'metal coordination analysis' diff --git a/u/UFE.cif b/u/UFE.cif index 4ff8853774..80878d36b2 100644 --- a/u/UFE.cif +++ b/u/UFE.cif @@ -7,229 +7,309 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UFE UFE 'Fe(III) Uroporphyrin ' NON-POLYMER 97 61 . +UFE UFE "Fe(III) Uroporphyrin" NON-POLYMER 88 60 . data_comp_UFE + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UFE O4D O O2 0 98.839 26.429 108.546 -UFE CED C C 0.000 97.751 26.661 107.961 -UFE O3D O O 0.000 97.362 26.056 106.928 -UFE CDD C CH2 0.000 96.883 27.725 108.579 -UFE C3D C CR5 0.000 95.626 27.981 107.785 -UFE C2D C CR5 0.000 95.540 28.372 106.362 -UFE CAD C CH2 0.000 96.687 28.577 105.395 -UFE CBD C CH2 0.000 96.897 30.076 105.122 -UFE CCD C C 0.000 95.748 30.587 104.291 -UFE O2D O O 0.000 95.458 29.900 103.289 -UFE O1D O O2 0.000 95.114 31.617 104.633 -UFE C1D C CR56 0.000 94.072 28.498 106.155 -UFE CHD C CR16 0.000 93.475 28.835 104.843 -UFE C4D C CR56 0.000 94.204 27.919 108.224 -UFE CHA C CR16 0.000 93.808 27.602 109.622 -UFE ND N N 0.000 93.331 28.200 107.237 -UFE FE FE FE 0.000 91.251 28.324 107.413 -UFE NA N N 0.000 91.428 28.207 109.491 -UFE C4A C CR56 0.000 90.483 28.498 110.383 -UFE C3A C CR5 0.000 90.882 28.372 111.784 -UFE CAA C CH2 0.000 90.031 28.596 112.978 -UFE CBA C CH2 0.000 89.125 27.393 113.068 -UFE CCA C C 0.000 88.138 27.702 114.173 -UFE O2A O O 0.000 86.922 27.412 114.023 -UFE O1A O O2 0.000 88.574 28.250 115.217 -UFE C2A C CR5 0.000 92.288 27.971 111.704 -UFE CDA C CH2 0.000 93.220 27.661 112.844 -UFE CEA C C 0.000 92.884 26.238 113.254 -UFE O4A O O2 0.000 91.966 26.068 114.102 -UFE O3A O O 0.000 93.518 25.304 112.702 -UFE C1A C CR56 0.000 92.506 27.899 110.230 -UFE NB N N 0.000 89.175 28.519 107.613 -UFE C4B C CR56 0.000 88.255 28.531 106.647 -UFE C3B C CR5 0.000 86.858 28.768 107.128 -UFE CAB C CH2 0.000 85.589 28.820 106.314 -UFE CBB C CH2 0.000 85.709 29.938 105.267 -UFE CCB C C 0.000 85.470 31.331 105.819 -UFE O2B O O2 0.000 84.564 31.499 106.666 -UFE O1B O O 0.000 86.179 32.278 105.388 -UFE C2B C CR5 0.000 87.000 28.944 108.593 -UFE CDB C CH2 0.000 85.893 29.211 109.618 -UFE CEB C C 0.000 86.347 29.447 111.070 -UFE O4B O O 0.000 86.010 30.514 111.654 -UFE O3B O O2 0.000 87.037 28.583 111.671 -UFE C1B C CR56 0.000 88.482 28.793 108.743 -UFE CHB C CR16 0.000 89.125 28.865 110.050 -UFE NC N N 0.000 91.081 28.504 105.345 -UFE C4C C CR56 0.000 92.051 28.756 104.457 -UFE C3C C CR5 0.000 91.571 28.868 103.055 -UFE C2C C CR5 0.000 90.119 28.720 103.205 -UFE CDC C CH2 0.000 88.979 28.677 102.229 -UFE CEC C C 0.000 88.378 27.273 102.426 -UFE O4C O O2 0.000 87.342 27.113 103.129 -UFE O3C O O 0.000 88.952 26.275 101.917 -UFE C1C C CR56 0.000 89.958 28.496 104.648 -UFE CHC C CR16 0.000 88.619 28.342 105.235 -UFE CAC C CH2 0.000 92.342 29.130 101.798 -UFE CBC C CH2 0.000 92.901 27.876 101.169 -UFE CCC C C 0.000 93.243 28.234 99.727 -UFE O1C O O2 0.000 94.343 28.786 99.467 -UFE O2C O O 0.000 92.404 27.984 98.826 -UFE H1 H H 0.000 99.304 25.739 108.088 -UFE H2 H H 0.000 97.459 28.660 108.637 -UFE H3 H H 0.000 96.600 27.404 109.593 -UFE H4 H H 0.000 96.459 28.065 104.449 -UFE H5 H H 0.000 97.606 28.155 105.828 -UFE H6 H H 0.000 97.841 30.223 104.577 -UFE H7 H H 0.000 96.935 30.623 106.076 -UFE H8 H H 0.000 94.406 31.772 104.019 -UFE H9 H H 0.000 94.159 29.178 104.081 -UFE H10 H H 0.000 94.542 27.111 110.243 -UFE H11 H H 0.000 90.653 28.676 113.882 -UFE H12 H H 0.000 89.438 29.514 112.859 -UFE H13 H H 0.000 88.597 27.239 112.115 -UFE H14 H H 0.000 89.707 26.493 113.315 -UFE H15 H H 0.000 87.857 28.391 115.824 -UFE H16 H H 0.000 94.268 27.731 112.516 -UFE H17 H H 0.000 93.050 28.354 113.681 -UFE H18 H H 0.000 91.838 25.138 114.249 -UFE H19 H H 0.000 84.735 29.025 106.976 -UFE H20 H H 0.000 85.437 27.856 105.807 -UFE H21 H H 0.000 84.971 29.749 104.474 -UFE H22 H H 0.000 86.722 29.905 104.840 -UFE H23 H H 0.000 84.519 32.418 106.904 -UFE H24 H H 0.000 85.342 30.105 109.290 -UFE H25 H H 0.000 85.218 28.343 109.615 -UFE H26 H H 0.000 87.222 28.882 112.553 -UFE H27 H H 0.000 88.517 29.235 110.862 -UFE H28 H H 0.000 89.341 28.807 101.198 -UFE H29 H H 0.000 88.237 29.456 102.458 -UFE H30 H H 0.000 87.130 26.188 103.175 -UFE H31 H H 0.000 87.823 28.062 104.561 -UFE H32 H H 0.000 93.178 29.804 102.035 -UFE H33 H H 0.000 91.673 29.616 101.073 -UFE H34 H H 0.000 92.152 27.071 101.194 -UFE H35 H H 0.000 93.805 27.552 101.705 -UFE H36 H H 0.000 94.399 28.957 98.534 +UFE FE FE FE FE 2.00 91.215 28.692 107.311 +UFE O4D O4D O OC -1 96.825 27.478 110.438 +UFE CED CED C C 0 97.034 27.457 109.202 +UFE O3D O3D O O 0 97.472 26.465 108.573 +UFE CDD CDD C CH2 0 96.736 28.722 108.406 +UFE C3D C3D C CR5 0 95.460 28.696 107.611 +UFE C2D C2D C CR5 0 95.336 28.475 106.254 +UFE CAD CAD C CH2 0 96.465 28.222 105.287 +UFE CBD CBD C CH2 0 97.099 29.484 104.706 +UFE CCD CCD C C 0 96.218 30.254 103.727 +UFE O2D O2D O O 0 96.139 29.833 102.554 +UFE O1D O1D O OC -1 95.619 31.267 104.147 +UFE C1D C1D C CR5 0 93.985 28.539 105.958 +UFE CHD CHD C C1 0 93.384 28.382 104.707 +UFE C4D C4D C CR5 0 94.176 28.886 108.107 +UFE CHA CHA C C1 0 93.829 29.129 109.437 +UFE ND ND N NRD5 0 93.274 28.773 107.097 +UFE NA NA N NRD5 -1 91.410 28.938 109.362 +UFE C4A C4A C CR5 0 90.398 29.019 110.270 +UFE C3A C3A C CR5 0 90.917 29.295 111.523 +UFE CAA CAA C CH2 0 90.127 29.459 112.797 +UFE CBA CBA C CH2 0 89.861 28.146 113.528 +UFE CCA CCA C C 0 88.961 28.274 114.754 +UFE O2A O2A O O 0 87.741 28.051 114.610 +UFE O1A O1A O OC -1 89.491 28.595 115.838 +UFE C2A C2A C CR5 0 92.286 29.375 111.386 +UFE CDA CDA C CH2 0 93.253 29.647 112.507 +UFE CEA CEA C C 0 93.600 28.443 113.375 +UFE O4A O4A O OC -1 93.235 28.454 114.574 +UFE O3A O3A O O 0 94.234 27.507 112.836 +UFE C1A C1A C CR5 0 92.569 29.149 110.043 +UFE NB NB N NRD5 0 89.154 28.612 107.516 +UFE C4B C4B C CR5 0 88.245 28.394 106.525 +UFE C3B C3B C CR5 0 86.979 28.270 107.069 +UFE CAB CAB C CH2 0 85.708 28.013 106.298 +UFE CBB CBB C CH2 0 85.070 29.261 105.693 +UFE CCB CCB C C 0 84.440 30.214 106.705 +UFE O2B O2B O OC -1 83.307 29.933 107.147 +UFE O1B O1B O O 0 85.089 31.228 107.040 +UFE C2B C2B C CR5 0 87.110 28.433 108.433 +UFE CDB CDB C CH2 0 86.010 28.384 109.458 +UFE CEB CEB C C 0 85.888 27.070 110.222 +UFE O4B O4B O O 0 86.272 27.044 111.415 +UFE O3B O3B O OC -1 85.408 26.087 109.611 +UFE C1B C1B C CR5 0 88.460 28.644 108.685 +UFE CHB CHB C C1 0 89.051 28.853 109.934 +UFE NC NC N NRD5 -1 91.025 28.358 105.274 +UFE C4C C4C C CR5 0 92.031 28.360 104.357 +UFE C3C C3C C CR5 0 91.500 28.365 103.079 +UFE C2C C2C C CR5 0 90.126 28.342 103.214 +UFE CDC CDC C CH2 0 89.099 28.324 102.116 +UFE CEC CEC C C 0 88.466 26.965 101.836 +UFE O4C O4C O OC -1 87.224 26.854 101.966 +UFE O3C O3C O O 0 89.227 26.032 101.490 +UFE C1C C1C C CR5 0 89.858 28.327 104.578 +UFE CHC CHC C C1 0 88.596 28.305 105.175 +UFE CAC CAC C CH2 0 92.289 28.377 101.794 +UFE CBC CBC C CH2 0 92.692 26.991 101.299 +UFE CCC CCC C C 0 93.534 26.993 100.027 +UFE O1C O1C O OC -1 94.764 27.180 100.139 +UFE O2C O2C O O 0 92.951 26.806 98.938 +UFE H2 H2 H H 0 96.700 29.477 109.036 +UFE H3 H3 H H 0 97.495 28.886 107.802 +UFE H4 H4 H H 0 97.166 27.698 105.733 +UFE H5 H5 H H 0 96.142 27.665 104.545 +UFE H6 H6 H H 0 97.342 30.085 105.447 +UFE H7 H7 H H 0 97.932 29.234 104.244 +UFE H9 H9 H H 0 93.986 28.286 103.984 +UFE H10 H10 H H 0 94.558 29.272 110.021 +UFE H11 H11 H H 0 89.265 29.885 112.595 +UFE H12 H12 H H 0 90.595 30.069 113.406 +UFE H13 H13 H H 0 90.723 27.761 113.811 +UFE H14 H14 H H 0 89.446 27.512 112.899 +UFE H16 H16 H H 0 92.883 30.349 113.088 +UFE H17 H17 H H 0 94.090 29.999 112.131 +UFE H19 H19 H H 0 85.894 27.376 105.573 +UFE H20 H20 H H 0 85.050 27.576 106.881 +UFE H21 H21 H H 0 85.756 29.752 105.186 +UFE H22 H22 H H 0 84.375 28.981 105.054 +UFE H24 H24 H H 0 85.147 28.562 109.022 +UFE H25 H25 H H 0 86.157 29.103 110.112 +UFE H27 H27 H H 0 88.447 28.884 110.661 +UFE H28 H28 H H 0 88.379 28.952 102.351 +UFE H29 H29 H H 0 89.503 28.648 101.281 +UFE H31 H31 H H 0 87.869 28.217 104.575 +UFE H32 H32 H H 0 91.773 28.825 101.090 +UFE H33 H33 H H 0 93.103 28.915 101.916 +UFE H34 H34 H H 0 93.200 26.536 102.010 +UFE H35 H35 H H 0 91.877 26.464 101.134 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UFE O4D O(CCO) +UFE CED C(CC[5a]HH)(O)2 +UFE O3D O(CCO) +UFE CDD C(C[5a]C[5a]2)(COO)(H)2 +UFE C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CAD C(C[5a]C[5a]2)(CCHH)(H)2 +UFE CBD C(CC[5a]HH)(COO)(H)2 +UFE CCD C(CCHH)(O)2 +UFE O2D O(CCO) +UFE O1D O(CCO) +UFE C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE CHD C(C[5a]C[5a]N[5a])2(H) +UFE C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE CHA C(C[5a]C[5a]N[5a])2(H) +UFE ND N[5a](C[5a]C[5a]C)2{2|C<4>} +UFE NA N[5a](C[5a]C[5a]C)2{2|C<4>} +UFE C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CAA C(C[5a]C[5a]2)(CCHH)(H)2 +UFE CBA C(CC[5a]HH)(COO)(H)2 +UFE CCA C(CCHH)(O)2 +UFE O2A O(CCO) +UFE O1A O(CCO) +UFE C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CDA C(C[5a]C[5a]2)(COO)(H)2 +UFE CEA C(CC[5a]HH)(O)2 +UFE O4A O(CCO) +UFE O3A O(CCO) +UFE C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE NB N[5a](C[5a]C[5a]C)2{2|C<4>} +UFE C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CAB C(C[5a]C[5a]2)(CCHH)(H)2 +UFE CBB C(CC[5a]HH)(COO)(H)2 +UFE CCB C(CCHH)(O)2 +UFE O2B O(CCO) +UFE O1B O(CCO) +UFE C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CDB C(C[5a]C[5a]2)(COO)(H)2 +UFE CEB C(CC[5a]HH)(O)2 +UFE O4B O(CCO) +UFE O3B O(CCO) +UFE C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE CHB C(C[5a]C[5a]N[5a])2(H) +UFE NC N[5a](C[5a]C[5a]C)2{2|C<4>} +UFE C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +UFE CDC C(C[5a]C[5a]2)(COO)(H)2 +UFE CEC C(CC[5a]HH)(O)2 +UFE O4C O(CCO) +UFE O3C O(CCO) +UFE C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +UFE CHC C(C[5a]C[5a]N[5a])2(H) +UFE CAC C(C[5a]C[5a]2)(CCHH)(H)2 +UFE CBC C(CC[5a]HH)(COO)(H)2 +UFE CCC C(CCHH)(O)2 +UFE O1C O(CCO) +UFE O2C O(CCO) +UFE H2 H(CC[5a]CH) +UFE H3 H(CC[5a]CH) +UFE H4 H(CC[5a]CH) +UFE H5 H(CC[5a]CH) +UFE H6 H(CCCH) +UFE H7 H(CCCH) +UFE H9 H(CC[5a]2) +UFE H10 H(CC[5a]2) +UFE H11 H(CC[5a]CH) +UFE H12 H(CC[5a]CH) +UFE H13 H(CCCH) +UFE H14 H(CCCH) +UFE H16 H(CC[5a]CH) +UFE H17 H(CC[5a]CH) +UFE H19 H(CC[5a]CH) +UFE H20 H(CC[5a]CH) +UFE H21 H(CCCH) +UFE H22 H(CCCH) +UFE H24 H(CC[5a]CH) +UFE H25 H(CC[5a]CH) +UFE H27 H(CC[5a]2) +UFE H28 H(CC[5a]CH) +UFE H29 H(CC[5a]CH) +UFE H31 H(CC[5a]2) +UFE H32 H(CC[5a]CH) +UFE H33 H(CC[5a]CH) +UFE H34 H(CCCH) +UFE H35 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UFE O2C CCC DOUB 1.211 0.019 1.211 0.019 -UFE O1C CCC SING 1.311 0.019 1.311 0.019 -UFE CCC CBC SING 1.500 0.012 1.500 0.012 -UFE CBC CAC SING 1.523 0.011 1.523 0.011 -UFE CAC C3C SING 1.505 0.013 1.505 0.013 -UFE O3C CEC DOUB 1.211 0.019 1.211 0.019 -UFE CDC CEC SING 1.506 0.010 1.506 0.010 -UFE CDC C2C SING 1.496 0.010 1.496 0.010 -UFE CEC O4C SING 1.311 0.019 1.311 0.019 -UFE C3C C2C DOUB 1.362 0.013 1.362 0.013 -UFE C3C C4C SING 1.446 0.016 1.446 0.016 -UFE C2C C1C SING 1.446 0.016 1.446 0.016 -UFE O2D CCD DOUB 1.211 0.019 1.211 0.019 -UFE CCD O1D SING 1.311 0.019 1.311 0.019 -UFE CCD CBD SING 1.500 0.012 1.500 0.012 -UFE C4C CHD DOUB 1.382 0.019 1.382 0.019 -UFE C4C NC SING 1.382 0.010 1.382 0.010 -UFE C1C CHC DOUB 1.382 0.019 1.382 0.019 -UFE C1C NC SING 1.382 0.010 1.382 0.010 -UFE CHD C1D SING 1.382 0.019 1.382 0.019 -UFE CBD CAD SING 1.523 0.011 1.523 0.011 -UFE CHC C4B SING 1.382 0.019 1.382 0.019 -UFE CBB CCB SING 1.500 0.012 1.500 0.012 -UFE CBB CAB SING 1.523 0.011 1.523 0.011 -UFE NC FE SING 2.039 0.020 2.039 0.020 -UFE O1B CCB DOUB 1.211 0.019 1.211 0.019 -UFE CAD C2D SING 1.505 0.013 1.505 0.013 -UFE CCB O2B SING 1.311 0.019 1.311 0.019 -UFE C1D C2D SING 1.446 0.016 1.446 0.016 -UFE C1D ND DOUB 1.382 0.010 1.382 0.010 -UFE CAB C3B SING 1.505 0.013 1.505 0.013 -UFE C2D C3D DOUB 1.362 0.013 1.362 0.013 -UFE C4B C3B SING 1.446 0.016 1.446 0.016 -UFE C4B NB DOUB 1.382 0.010 1.382 0.010 -UFE O3D CED DOUB 1.211 0.019 1.211 0.019 -UFE C3B C2B DOUB 1.362 0.013 1.362 0.013 -UFE ND FE SING 2.039 0.020 2.039 0.020 -UFE ND C4D SING 1.382 0.010 1.382 0.010 -UFE FE NB SING 2.039 0.020 2.039 0.020 -UFE FE NA SING 2.039 0.020 2.039 0.020 -UFE NB C1B SING 1.382 0.010 1.382 0.010 -UFE C3D C4D SING 1.446 0.016 1.446 0.016 -UFE C3D CDD SING 1.496 0.010 1.496 0.010 -UFE CED O4D SING 1.311 0.019 1.311 0.019 -UFE CED CDD SING 1.506 0.010 1.506 0.010 -UFE C4D CHA DOUB 1.382 0.019 1.382 0.019 -UFE C2B C1B SING 1.446 0.016 1.446 0.016 -UFE C2B CDB SING 1.496 0.010 1.496 0.010 -UFE C1B CHB DOUB 1.382 0.019 1.382 0.019 -UFE NA C1A SING 1.382 0.010 1.382 0.010 -UFE NA C4A SING 1.382 0.010 1.382 0.010 -UFE CDB CEB SING 1.506 0.010 1.506 0.010 -UFE CHA C1A SING 1.382 0.019 1.382 0.019 -UFE CHB C4A SING 1.382 0.019 1.382 0.019 -UFE C1A C2A DOUB 1.446 0.016 1.446 0.016 -UFE C4A C3A DOUB 1.446 0.016 1.446 0.016 -UFE CEB O4B DOUB 1.211 0.019 1.211 0.019 -UFE CEB O3B SING 1.311 0.019 1.311 0.019 -UFE C2A C3A SING 1.362 0.013 1.362 0.013 -UFE C2A CDA SING 1.496 0.010 1.496 0.010 -UFE C3A CAA SING 1.505 0.013 1.505 0.013 -UFE O3A CEA DOUB 1.211 0.019 1.211 0.019 -UFE CDA CEA SING 1.506 0.010 1.506 0.010 -UFE CAA CBA SING 1.523 0.011 1.523 0.011 -UFE CBA CCA SING 1.500 0.012 1.500 0.012 -UFE CEA O4A SING 1.311 0.019 1.311 0.019 -UFE O2A CCA DOUB 1.211 0.019 1.211 0.019 -UFE CCA O1A SING 1.311 0.019 1.311 0.019 -UFE O4D H1 SING 0.970 0.012 0.888 0.020 -UFE CDD H2 SING 1.089 0.010 0.989 0.020 -UFE CDD H3 SING 1.089 0.010 0.989 0.020 -UFE CAD H4 SING 1.089 0.010 0.982 0.017 -UFE CAD H5 SING 1.089 0.010 0.982 0.017 -UFE CBD H6 SING 1.089 0.010 0.978 0.020 -UFE CBD H7 SING 1.089 0.010 0.978 0.020 -UFE O1D H8 SING 0.970 0.012 0.888 0.020 -UFE CHD H9 SING 1.082 0.013 0.948 0.020 -UFE CHA H10 SING 1.082 0.013 0.948 0.020 -UFE CAA H11 SING 1.089 0.010 0.982 0.017 -UFE CAA H12 SING 1.089 0.010 0.982 0.017 -UFE CBA H13 SING 1.089 0.010 0.978 0.020 -UFE CBA H14 SING 1.089 0.010 0.978 0.020 -UFE O1A H15 SING 0.970 0.012 0.888 0.020 -UFE CDA H16 SING 1.089 0.010 0.989 0.020 -UFE CDA H17 SING 1.089 0.010 0.989 0.020 -UFE O4A H18 SING 0.970 0.012 0.888 0.020 -UFE CAB H19 SING 1.089 0.010 0.982 0.017 -UFE CAB H20 SING 1.089 0.010 0.982 0.017 -UFE CBB H21 SING 1.089 0.010 0.978 0.020 -UFE CBB H22 SING 1.089 0.010 0.978 0.020 -UFE O2B H23 SING 0.970 0.012 0.888 0.020 -UFE CDB H24 SING 1.089 0.010 0.989 0.020 -UFE CDB H25 SING 1.089 0.010 0.989 0.020 -UFE O3B H26 SING 0.970 0.012 0.888 0.020 -UFE CHB H27 SING 1.082 0.013 0.948 0.020 -UFE CDC H28 SING 1.089 0.010 0.989 0.020 -UFE CDC H29 SING 1.089 0.010 0.989 0.020 -UFE O4C H30 SING 0.970 0.012 0.888 0.020 -UFE CHC H31 SING 1.082 0.013 0.948 0.020 -UFE CAC H32 SING 1.089 0.010 0.982 0.017 -UFE CAC H33 SING 1.089 0.010 0.982 0.017 -UFE CBC H34 SING 1.089 0.010 0.978 0.020 -UFE CBC H35 SING 1.089 0.010 0.978 0.020 -UFE O1C H36 SING 0.970 0.012 0.888 0.020 +UFE NC FE SING n 1.9 0.06 1.9 0.06 +UFE ND FE SING n 1.9 0.06 1.9 0.06 +UFE FE NB SING n 1.9 0.06 1.9 0.06 +UFE FE NA SING n 1.9 0.06 1.9 0.06 +UFE CCC O2C DOUBLE n 1.249 0.0161 1.249 0.0161 +UFE CCC O1C SINGLE n 1.249 0.0161 1.249 0.0161 +UFE CBC CCC SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CAC CBC SINGLE n 1.526 0.0100 1.526 0.0100 +UFE C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +UFE CEC O3C DOUBLE n 1.253 0.0138 1.253 0.0138 +UFE CDC CEC SINGLE n 1.524 0.0124 1.524 0.0124 +UFE C2C CDC SINGLE n 1.498 0.0100 1.498 0.0100 +UFE CEC O4C SINGLE n 1.253 0.0138 1.253 0.0138 +UFE C3C C2C SINGLE y 1.372 0.0200 1.372 0.0200 +UFE C4C C3C DOUBLE y 1.374 0.0147 1.374 0.0147 +UFE C2C C1C DOUBLE y 1.385 0.0129 1.385 0.0129 +UFE CCD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +UFE CCD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +UFE CBD CCD SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +UFE NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +UFE C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +UFE NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +UFE C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +UFE CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +UFE C4B CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +UFE CBB CCB SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CAB CBB SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CCB O1B DOUBLE n 1.249 0.0161 1.249 0.0161 +UFE C2D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +UFE CCB O2B SINGLE n 1.249 0.0161 1.249 0.0161 +UFE C2D C1D SINGLE y 1.374 0.0147 1.374 0.0147 +UFE C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +UFE C3B CAB SINGLE n 1.502 0.0100 1.502 0.0100 +UFE C3D C2D DOUBLE y 1.373 0.0200 1.373 0.0200 +UFE C4B C3B SINGLE y 1.374 0.0147 1.374 0.0147 +UFE NB C4B SINGLE y 1.350 0.0200 1.350 0.0200 +UFE CED O3D DOUBLE n 1.253 0.0138 1.253 0.0138 +UFE C3B C2B DOUBLE y 1.372 0.0200 1.372 0.0200 +UFE C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 +UFE NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +UFE C3D C4D SINGLE y 1.385 0.0129 1.385 0.0129 +UFE CDD C3D SINGLE n 1.498 0.0100 1.498 0.0100 +UFE O4D CED SINGLE n 1.253 0.0138 1.253 0.0138 +UFE CED CDD SINGLE n 1.524 0.0124 1.524 0.0124 +UFE C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +UFE C2B C1B SINGLE y 1.385 0.0129 1.385 0.0129 +UFE C2B CDB SINGLE n 1.498 0.0100 1.498 0.0100 +UFE C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +UFE NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +UFE NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +UFE CDB CEB SINGLE n 1.524 0.0124 1.524 0.0124 +UFE CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +UFE C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +UFE C2A C1A SINGLE y 1.385 0.0129 1.385 0.0129 +UFE C4A C3A SINGLE y 1.374 0.0147 1.374 0.0147 +UFE CEB O4B DOUBLE n 1.253 0.0138 1.253 0.0138 +UFE CEB O3B SINGLE n 1.253 0.0138 1.253 0.0138 +UFE C3A C2A DOUBLE y 1.372 0.0200 1.372 0.0200 +UFE C2A CDA SINGLE n 1.498 0.0100 1.498 0.0100 +UFE C3A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +UFE CEA O3A DOUBLE n 1.253 0.0138 1.253 0.0138 +UFE CDA CEA SINGLE n 1.524 0.0124 1.524 0.0124 +UFE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CBA CCA SINGLE n 1.526 0.0100 1.526 0.0100 +UFE CEA O4A SINGLE n 1.253 0.0138 1.253 0.0138 +UFE CCA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +UFE CCA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +UFE CDD H2 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CDD H3 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CAD H4 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CAD H5 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CBD H6 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CBD H7 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CHD H9 SINGLE n 1.085 0.0150 0.948 0.0107 +UFE CHA H10 SINGLE n 1.085 0.0150 0.948 0.0107 +UFE CAA H11 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CAA H12 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CBA H13 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CBA H14 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CDA H16 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CDA H17 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CAB H19 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CAB H20 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CBB H21 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CBB H22 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CDB H24 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CDB H25 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CHB H27 SINGLE n 1.085 0.0150 0.948 0.0107 +UFE CDC H28 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CDC H29 SINGLE n 1.092 0.0100 0.984 0.0100 +UFE CHC H31 SINGLE n 1.085 0.0150 0.948 0.0107 +UFE CAC H32 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CAC H33 SINGLE n 1.092 0.0100 0.983 0.0149 +UFE CBC H34 SINGLE n 1.092 0.0100 0.985 0.0125 +UFE CBC H35 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -238,188 +318,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UFE CED O4D H1 110.447 3.00 -UFE O3D CED O4D 122.995 1.34 -UFE O3D CED CDD 123.498 2.53 -UFE O4D CED CDD 113.507 2.44 -UFE C3D CDD CED 114.038 1.94 -UFE C3D CDD H2 109.271 1.35 -UFE C3D CDD H3 109.271 1.35 -UFE CED CDD H2 107.890 2.00 -UFE CED CDD H3 107.890 2.00 -UFE H2 CDD H3 107.712 0.90 -UFE C2D C3D C4D 107.161 0.75 -UFE C2D C3D CDD 127.323 2.25 -UFE C4D C3D CDD 125.516 0.99 -UFE CAD C2D C1D 125.328 0.97 -UFE CAD C2D C3D 127.511 1.94 -UFE C1D C2D C3D 107.161 0.75 -UFE CBD CAD C2D 113.577 0.19 -UFE CBD CAD H4 109.002 1.44 -UFE CBD CAD H5 109.002 1.44 -UFE C2D CAD H4 108.929 0.59 -UFE C2D CAD H5 108.929 0.59 -UFE H4 CAD H5 107.813 0.92 -UFE CCD CBD CAD 113.874 1.88 -UFE CCD CBD H6 108.528 0.87 -UFE CCD CBD H7 108.528 0.87 -UFE CAD CBD H6 108.801 1.64 -UFE CAD CBD H7 108.801 1.64 -UFE H6 CBD H7 107.724 1.61 -UFE O2D CCD O1D 122.931 1.34 -UFE O2D CCD CBD 123.754 1.42 -UFE O1D CCD CBD 113.315 1.57 -UFE CCD O1D H8 110.447 3.00 -UFE CHD C1D C2D 129.955 1.03 -UFE CHD C1D ND 120.386 0.83 -UFE C2D C1D ND 109.658 0.74 -UFE C4C CHD C1D 124.711 1.50 -UFE C4C CHD H9 117.644 0.74 -UFE C1D CHD H9 117.644 0.74 -UFE ND C4D C3D 109.658 0.74 -UFE ND C4D CHA 120.386 0.83 -UFE C3D C4D CHA 129.955 1.03 -UFE C4D CHA C1A 124.711 1.50 -UFE C4D CHA H10 117.644 0.74 -UFE C1A CHA H10 117.644 0.74 -UFE C1D ND FE 118.172 3.00 -UFE C1D ND C4D 106.361 0.24 -UFE FE ND C4D 118.172 3.00 -UFE NC FE ND 90.000 3.00 -UFE NC FE NB 90.000 3.00 -UFE NC FE NA 180.000 3.00 -UFE ND FE NB 180.000 3.00 -UFE ND FE NA 90.000 3.00 -UFE NB FE NA 90.000 3.00 -UFE FE NA C1A 118.172 3.00 -UFE FE NA C4A 118.172 3.00 -UFE C1A NA C4A 106.361 0.24 -UFE NA C4A CHB 120.386 0.83 -UFE NA C4A C3A 109.658 0.74 -UFE CHB C4A C3A 129.955 1.03 -UFE C4A C3A C2A 107.161 0.75 -UFE C4A C3A CAA 125.328 0.97 -UFE C2A C3A CAA 127.511 1.94 -UFE C3A CAA CBA 113.577 0.19 -UFE C3A CAA H11 108.929 0.59 -UFE C3A CAA H12 108.929 0.59 -UFE CBA CAA H11 109.002 1.44 -UFE CBA CAA H12 109.002 1.44 -UFE H11 CAA H12 107.813 0.92 -UFE CAA CBA CCA 113.874 1.88 -UFE CAA CBA H13 108.801 1.64 -UFE CAA CBA H14 108.801 1.64 -UFE CCA CBA H13 108.528 0.87 -UFE CCA CBA H14 108.528 0.87 -UFE H13 CBA H14 107.724 1.61 -UFE CBA CCA O2A 123.754 1.42 -UFE CBA CCA O1A 113.315 1.57 -UFE O2A CCA O1A 122.931 1.34 -UFE CCA O1A H15 110.447 3.00 -UFE C1A C2A C3A 107.161 0.75 -UFE C1A C2A CDA 125.516 0.99 -UFE C3A C2A CDA 127.323 2.25 -UFE C2A CDA CEA 114.038 1.94 -UFE C2A CDA H16 109.271 1.35 -UFE C2A CDA H17 109.271 1.35 -UFE CEA CDA H16 107.890 2.00 -UFE CEA CDA H17 107.890 2.00 -UFE H16 CDA H17 107.712 0.90 -UFE O3A CEA CDA 123.498 2.53 -UFE O3A CEA O4A 122.995 1.34 -UFE CDA CEA O4A 113.507 2.44 -UFE CEA O4A H18 110.447 3.00 -UFE NA C1A CHA 120.386 0.83 -UFE NA C1A C2A 109.658 0.74 -UFE CHA C1A C2A 129.955 1.03 -UFE C4B NB FE 118.172 3.00 -UFE C4B NB C1B 106.361 0.24 -UFE FE NB C1B 118.172 3.00 -UFE CHC C4B C3B 129.955 1.03 -UFE CHC C4B NB 120.386 0.83 -UFE C3B C4B NB 109.658 0.74 -UFE CAB C3B C4B 125.328 0.97 -UFE CAB C3B C2B 127.511 1.94 -UFE C4B C3B C2B 107.161 0.75 -UFE CBB CAB C3B 113.577 0.19 -UFE CBB CAB H19 109.002 1.44 -UFE CBB CAB H20 109.002 1.44 -UFE C3B CAB H19 108.929 0.59 -UFE C3B CAB H20 108.929 0.59 -UFE H19 CAB H20 107.813 0.92 -UFE CCB CBB CAB 113.874 1.88 -UFE CCB CBB H21 108.528 0.87 -UFE CCB CBB H22 108.528 0.87 -UFE CAB CBB H21 108.801 1.64 -UFE CAB CBB H22 108.801 1.64 -UFE H21 CBB H22 107.724 1.61 -UFE CBB CCB O1B 123.754 1.42 -UFE CBB CCB O2B 113.315 1.57 -UFE O1B CCB O2B 122.931 1.34 -UFE CCB O2B H23 110.447 3.00 -UFE C3B C2B C1B 107.161 0.75 -UFE C3B C2B CDB 127.323 2.25 -UFE C1B C2B CDB 125.516 0.99 -UFE C2B CDB CEB 114.038 1.94 -UFE C2B CDB H24 109.271 1.35 -UFE C2B CDB H25 109.271 1.35 -UFE CEB CDB H24 107.890 2.00 -UFE CEB CDB H25 107.890 2.00 -UFE H24 CDB H25 107.712 0.90 -UFE CDB CEB O4B 123.498 2.53 -UFE CDB CEB O3B 113.507 2.44 -UFE O4B CEB O3B 122.995 1.34 -UFE CEB O3B H26 110.447 3.00 -UFE NB C1B C2B 109.658 0.74 -UFE NB C1B CHB 120.386 0.83 -UFE C2B C1B CHB 129.955 1.03 -UFE C1B CHB C4A 124.711 1.50 -UFE C1B CHB H27 117.644 0.74 -UFE C4A CHB H27 117.644 0.74 -UFE C4C NC C1C 106.361 0.24 -UFE C4C NC FE 118.172 3.00 -UFE C1C NC FE 118.172 3.00 -UFE C3C C4C CHD 129.955 1.03 -UFE C3C C4C NC 109.658 0.74 -UFE CHD C4C NC 120.386 0.83 -UFE CAC C3C C2C 127.511 1.94 -UFE CAC C3C C4C 125.328 0.97 -UFE C2C C3C C4C 107.161 0.75 -UFE CDC C2C C3C 127.323 2.25 -UFE CDC C2C C1C 125.516 0.99 -UFE C3C C2C C1C 107.161 0.75 -UFE CEC CDC C2C 114.038 1.94 -UFE CEC CDC H28 107.890 2.00 -UFE CEC CDC H29 107.890 2.00 -UFE C2C CDC H28 109.271 1.35 -UFE C2C CDC H29 109.271 1.35 -UFE H28 CDC H29 107.712 0.90 -UFE O3C CEC CDC 123.498 2.53 -UFE O3C CEC O4C 122.995 1.34 -UFE CDC CEC O4C 113.507 2.44 -UFE CEC O4C H30 110.447 3.00 -UFE C2C C1C CHC 129.955 1.03 -UFE C2C C1C NC 109.658 0.74 -UFE CHC C1C NC 120.386 0.83 -UFE C1C CHC C4B 124.711 1.50 -UFE C1C CHC H31 117.644 0.74 -UFE C4B CHC H31 117.644 0.74 -UFE CBC CAC C3C 113.577 0.19 -UFE CBC CAC H32 109.002 1.44 -UFE CBC CAC H33 109.002 1.44 -UFE C3C CAC H32 108.929 0.59 -UFE C3C CAC H33 108.929 0.59 -UFE H32 CAC H33 107.813 0.92 -UFE CCC CBC CAC 113.874 1.88 -UFE CCC CBC H34 108.528 0.87 -UFE CCC CBC H35 108.528 0.87 -UFE CAC CBC H34 108.801 1.64 -UFE CAC CBC H35 108.801 1.64 -UFE H34 CBC H35 107.724 1.61 -UFE O2C CCC O1C 122.931 1.34 -UFE O2C CCC CBC 123.754 1.42 -UFE O1C CCC CBC 113.315 1.57 -UFE CCC O1C H36 110.447 3.00 +UFE O3D CED O4D 124.552 2.16 +UFE O3D CED CDD 117.716 3.00 +UFE O4D CED CDD 117.716 3.00 +UFE C3D CDD CED 115.773 1.50 +UFE C3D CDD H2 108.892 1.50 +UFE C3D CDD H3 108.892 1.50 +UFE CED CDD H2 108.334 1.50 +UFE CED CDD H3 108.334 1.50 +UFE H2 CDD H3 107.858 1.50 +UFE C2D C3D C4D 108.632 3.00 +UFE C2D C3D CDD 124.054 3.00 +UFE C4D C3D CDD 127.313 3.00 +UFE CAD C2D C1D 126.016 3.00 +UFE CAD C2D C3D 125.352 3.00 +UFE C1D C2D C3D 108.632 3.00 +UFE CBD CAD C2D 113.932 3.00 +UFE CBD CAD H4 108.631 1.50 +UFE CBD CAD H5 108.631 1.50 +UFE C2D CAD H4 109.001 1.50 +UFE C2D CAD H5 109.001 1.50 +UFE H4 CAD H5 107.419 2.31 +UFE CCD CBD CAD 114.716 3.00 +UFE CCD CBD H6 108.586 1.50 +UFE CCD CBD H7 108.586 1.50 +UFE CAD CBD H6 108.790 1.50 +UFE CAD CBD H7 108.790 1.50 +UFE H6 CBD H7 107.505 1.50 +UFE O2D CCD O1D 124.063 1.82 +UFE O2D CCD CBD 117.968 3.00 +UFE O1D CCD CBD 117.968 3.00 +UFE CHD C1D C2D 128.506 3.00 +UFE CHD C1D ND 122.751 3.00 +UFE C2D C1D ND 108.743 1.50 +UFE C4C CHD C1D 124.237 3.00 +UFE C4C CHD H9 117.882 3.00 +UFE C1D CHD H9 117.882 3.00 +UFE ND C4D C3D 108.743 1.50 +UFE ND C4D CHA 122.751 3.00 +UFE C3D C4D CHA 128.506 3.00 +UFE C4D CHA C1A 124.237 3.00 +UFE C4D CHA H10 117.882 3.00 +UFE C1A CHA H10 117.882 3.00 +UFE C1D ND C4D 105.249 3.00 +UFE C1A NA C4A 105.249 3.00 +UFE NA C4A CHB 122.751 3.00 +UFE NA C4A C3A 108.743 1.50 +UFE CHB C4A C3A 128.506 3.00 +UFE C4A C3A C2A 108.632 3.00 +UFE C4A C3A CAA 126.016 3.00 +UFE C2A C3A CAA 125.352 3.00 +UFE C3A CAA CBA 113.932 3.00 +UFE C3A CAA H11 109.001 1.50 +UFE C3A CAA H12 109.001 1.50 +UFE CBA CAA H11 108.631 1.50 +UFE CBA CAA H12 108.631 1.50 +UFE H11 CAA H12 107.419 2.31 +UFE CAA CBA CCA 114.716 3.00 +UFE CAA CBA H13 108.790 1.50 +UFE CAA CBA H14 108.790 1.50 +UFE CCA CBA H13 108.586 1.50 +UFE CCA CBA H14 108.586 1.50 +UFE H13 CBA H14 107.505 1.50 +UFE CBA CCA O2A 117.968 3.00 +UFE CBA CCA O1A 117.968 3.00 +UFE O2A CCA O1A 124.063 1.82 +UFE C1A C2A C3A 108.632 3.00 +UFE C1A C2A CDA 127.313 3.00 +UFE C3A C2A CDA 124.054 3.00 +UFE C2A CDA CEA 115.773 1.50 +UFE C2A CDA H16 108.892 1.50 +UFE C2A CDA H17 108.892 1.50 +UFE CEA CDA H16 108.334 1.50 +UFE CEA CDA H17 108.334 1.50 +UFE H16 CDA H17 107.858 1.50 +UFE O3A CEA CDA 117.724 3.00 +UFE O3A CEA O4A 124.544 2.16 +UFE CDA CEA O4A 117.716 3.00 +UFE NA C1A CHA 122.751 3.00 +UFE NA C1A C2A 108.743 1.50 +UFE CHA C1A C2A 128.506 3.00 +UFE C4B NB C1B 105.249 3.00 +UFE CHC C4B C3B 128.506 3.00 +UFE CHC C4B NB 122.751 3.00 +UFE C3B C4B NB 108.743 1.50 +UFE CAB C3B C4B 126.016 3.00 +UFE CAB C3B C2B 125.352 3.00 +UFE C4B C3B C2B 108.632 3.00 +UFE CBB CAB C3B 113.932 3.00 +UFE CBB CAB H19 108.631 1.50 +UFE CBB CAB H20 108.631 1.50 +UFE C3B CAB H19 109.001 1.50 +UFE C3B CAB H20 109.001 1.50 +UFE H19 CAB H20 107.419 2.31 +UFE CCB CBB CAB 114.716 3.00 +UFE CCB CBB H21 108.586 1.50 +UFE CCB CBB H22 108.586 1.50 +UFE CAB CBB H21 108.790 1.50 +UFE CAB CBB H22 108.790 1.50 +UFE H21 CBB H22 107.505 1.50 +UFE CBB CCB O1B 117.968 3.00 +UFE CBB CCB O2B 117.968 3.00 +UFE O1B CCB O2B 124.063 1.82 +UFE C3B C2B C1B 108.632 3.00 +UFE C3B C2B CDB 124.054 3.00 +UFE C1B C2B CDB 127.313 3.00 +UFE C2B CDB CEB 115.773 1.50 +UFE C2B CDB H24 108.892 1.50 +UFE C2B CDB H25 108.892 1.50 +UFE CEB CDB H24 108.334 1.50 +UFE CEB CDB H25 108.334 1.50 +UFE H24 CDB H25 107.858 1.50 +UFE CDB CEB O4B 117.724 3.00 +UFE CDB CEB O3B 117.716 3.00 +UFE O4B CEB O3B 124.544 2.16 +UFE NB C1B C2B 108.743 1.50 +UFE NB C1B CHB 122.751 3.00 +UFE C2B C1B CHB 128.506 3.00 +UFE C1B CHB C4A 124.237 3.00 +UFE C1B CHB H27 117.882 3.00 +UFE C4A CHB H27 117.882 3.00 +UFE C4C NC C1C 105.249 3.00 +UFE C3C C4C CHD 128.506 3.00 +UFE C3C C4C NC 108.743 1.50 +UFE CHD C4C NC 122.751 3.00 +UFE CAC C3C C2C 125.352 3.00 +UFE CAC C3C C4C 126.016 3.00 +UFE C2C C3C C4C 108.632 3.00 +UFE CDC C2C C3C 124.054 3.00 +UFE CDC C2C C1C 127.313 3.00 +UFE C3C C2C C1C 108.632 3.00 +UFE CEC CDC C2C 115.773 1.50 +UFE CEC CDC H28 108.334 1.50 +UFE CEC CDC H29 108.334 1.50 +UFE C2C CDC H28 108.892 1.50 +UFE C2C CDC H29 108.892 1.50 +UFE H28 CDC H29 107.858 1.50 +UFE O3C CEC CDC 117.724 3.00 +UFE O3C CEC O4C 124.544 2.16 +UFE CDC CEC O4C 117.716 3.00 +UFE C2C C1C CHC 128.506 3.00 +UFE C2C C1C NC 108.743 1.50 +UFE CHC C1C NC 122.751 3.00 +UFE C1C CHC C4B 124.237 3.00 +UFE C1C CHC H31 117.882 3.00 +UFE C4B CHC H31 117.882 3.00 +UFE CBC CAC C3C 113.932 3.00 +UFE CBC CAC H32 108.631 1.50 +UFE CBC CAC H33 108.631 1.50 +UFE C3C CAC H32 109.001 1.50 +UFE C3C CAC H33 109.001 1.50 +UFE H32 CAC H33 107.419 2.31 +UFE CCC CBC CAC 114.716 3.00 +UFE CCC CBC H34 108.586 1.50 +UFE CCC CBC H35 108.586 1.50 +UFE CAC CBC H34 108.790 1.50 +UFE CAC CBC H35 108.790 1.50 +UFE H34 CBC H35 107.505 1.50 +UFE O2C CCC O1C 124.063 1.82 +UFE O2C CCC CBC 117.968 3.00 +UFE O1C CCC CBC 117.968 3.00 +UFE NC FE NB 90.0 5.0 +UFE NC FE ND 90.0 5.0 +UFE NC FE NA 180.0 5.0 +UFE NB FE ND 180.0 5.0 +UFE NB FE NA 90.0 5.0 +UFE ND FE NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -431,376 +495,156 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UFE sp2_sp2_1 CHA C1A NA FE 0.000 5.00 2 -UFE P_sp2_sp2_1 CHA C1A NA C4A 180.000 10.00 2 -UFE sp2_sp2_2 C2A C1A NA FE 180.000 5.00 2 -UFE P_sp2_sp2_2 C2A C1A NA C4A 0.000 10.00 2 -UFE P_sp2_sp2_3 NA C1A C2A C3A 0.000 10.00 2 -UFE P_sp2_sp2_4 NA C1A C2A CDA 180.000 10.00 2 -UFE P_sp2_sp2_5 CHA C1A C2A C3A 180.000 10.00 2 -UFE P_sp2_sp2_6 CHA C1A C2A CDA 0.000 10.00 2 -UFE P_sp2_sp2_7 C1A C2A C3A C4A 0.000 10.00 2 -UFE P_sp2_sp2_8 C1A C2A C3A CAA 180.000 10.00 2 -UFE P_sp2_sp2_9 CDA C2A C3A C4A 180.000 10.00 2 -UFE P_sp2_sp2_10 CDA C2A C3A CAA 0.000 10.00 2 -UFE P_sp2_sp2_11 C2A C3A C4A NA 0.000 10.00 2 -UFE P_sp2_sp2_12 C2A C3A C4A CHB 180.000 10.00 2 -UFE P_sp2_sp2_13 CAA C3A C4A NA 180.000 10.00 2 -UFE P_sp2_sp2_14 CAA C3A C4A CHB 0.000 10.00 2 -UFE P_sp2_sp2_15 C3D C4D ND C1D 0.000 10.00 2 -UFE sp2_sp2_3 C3D C4D ND FE 180.000 5.00 2 -UFE P_sp2_sp2_16 CHA C4D ND C1D 180.000 10.00 2 -UFE sp2_sp2_4 CHA C4D ND FE 0.000 5.00 2 -UFE other_tor_1 NC FE ND C1D 0.000 10.00 1 -UFE other_tor_2 NC FE ND C4D 180.000 10.00 1 -UFE other_tor_3 NC FE NA C1A 90.000 10.00 1 -UFE other_tor_4 NC FE NA C4A -90.000 10.00 1 -UFE sp2_sp2_5 CHA C1A NA FE 0.000 5.00 2 -UFE P_sp2_sp2_17 CHA C1A NA C4A 180.000 10.00 2 -UFE sp2_sp2_6 C2A C1A NA FE 180.000 5.00 2 -UFE P_sp2_sp2_18 C2A C1A NA C4A 0.000 10.00 2 -UFE sp2_sp2_7 NA C1A CHA C4D 0.000 5.00 2 -UFE sp2_sp2_8 NA C1A CHA H10 180.000 5.00 2 -UFE sp2_sp2_9 C2A C1A CHA C4D 180.000 5.00 2 -UFE sp2_sp2_10 C2A C1A CHA H10 0.000 5.00 2 -UFE sp2_sp2_11 CHC C4B NB FE 0.000 5.00 2 -UFE P_sp2_sp2_19 CHC C4B NB C1B 180.000 10.00 2 -UFE sp2_sp2_12 C3B C4B NB FE 180.000 5.00 2 -UFE P_sp2_sp2_20 C3B C4B NB C1B 0.000 10.00 2 -UFE P_sp2_sp2_21 C2B C3B C4B NB 0.000 10.00 2 -UFE P_sp2_sp2_22 C2B C3B C4B CHC 180.000 10.00 2 -UFE P_sp2_sp2_23 CAB C3B C4B NB 180.000 10.00 2 -UFE P_sp2_sp2_24 CAB C3B C4B CHC 0.000 10.00 2 -UFE P_sp2_sp2_25 C1B C2B C3B C4B 0.000 10.00 2 -UFE P_sp2_sp2_26 C1B C2B C3B CAB 180.000 10.00 2 -UFE P_sp2_sp2_27 CDB C2B C3B C4B 180.000 10.00 2 -UFE P_sp2_sp2_28 CDB C2B C3B CAB 0.000 10.00 2 -UFE P_sp2_sp2_29 NB C1B C2B C3B 0.000 10.00 2 -UFE P_sp2_sp2_30 NB C1B C2B CDB 180.000 10.00 2 -UFE P_sp2_sp2_31 CHB C1B C2B C3B 180.000 10.00 2 -UFE P_sp2_sp2_32 CHB C1B C2B CDB 0.000 10.00 2 -UFE other_tor_5 NC FE NB C4B 0.000 10.00 1 -UFE other_tor_6 NC FE NB C1B 180.000 10.00 1 -UFE P_sp2_sp2_33 C2B C1B NB C4B 0.000 10.00 2 -UFE sp2_sp2_13 C2B C1B NB FE 180.000 5.00 2 -UFE P_sp2_sp2_34 CHB C1B NB C4B 180.000 10.00 2 -UFE sp2_sp2_14 CHB C1B NB FE 0.000 5.00 2 -UFE sp2_sp2_15 NB C1B CHB C4A 0.000 5.00 2 -UFE sp2_sp2_16 NB C1B CHB H27 180.000 5.00 2 -UFE sp2_sp2_17 C2B C1B CHB C4A 180.000 5.00 2 -UFE sp2_sp2_18 C2B C1B CHB H27 0.000 5.00 2 -UFE sp2_sp2_19 NA C4A CHB C1B 0.000 5.00 2 -UFE sp2_sp2_20 NA C4A CHB H27 180.000 5.00 2 -UFE sp2_sp2_21 C3A C4A CHB C1B 180.000 5.00 2 -UFE sp2_sp2_22 C3A C4A CHB H27 0.000 5.00 2 -UFE sp2_sp2_23 CHB C4A NA FE 0.000 5.00 2 -UFE P_sp2_sp2_35 CHB C4A NA C1A 180.000 10.00 2 -UFE sp2_sp2_24 C3A C4A NA FE 180.000 5.00 2 -UFE P_sp2_sp2_36 C3A C4A NA C1A 0.000 10.00 2 -UFE P_sp2_sp2_37 C3C C4C NC C1C 0.000 10.00 2 -UFE sp2_sp2_25 C3C C4C NC FE 180.000 5.00 2 -UFE P_sp2_sp2_38 CHD C4C NC C1C 180.000 10.00 2 -UFE sp2_sp2_26 CHD C4C NC FE 0.000 5.00 2 -UFE P_sp2_sp2_39 C2C C3C C4C NC 0.000 10.00 2 -UFE P_sp2_sp2_40 C2C C3C C4C CHD 180.000 10.00 2 -UFE P_sp2_sp2_41 CAC C3C C4C NC 180.000 10.00 2 -UFE P_sp2_sp2_42 CAC C3C C4C CHD 0.000 10.00 2 -UFE P_sp2_sp2_43 C1C C2C C3C C4C 0.000 10.00 2 -UFE P_sp2_sp2_44 C1C C2C C3C CAC 180.000 10.00 2 -UFE P_sp2_sp2_45 CDC C2C C3C C4C 180.000 10.00 2 -UFE P_sp2_sp2_46 CDC C2C C3C CAC 0.000 10.00 2 -UFE P_sp2_sp2_47 NC C1C C2C C3C 0.000 10.00 2 -UFE P_sp2_sp2_48 NC C1C C2C CDC 180.000 10.00 2 -UFE P_sp2_sp2_49 CHC C1C C2C C3C 180.000 10.00 2 -UFE P_sp2_sp2_50 CHC C1C C2C CDC 0.000 10.00 2 -UFE other_tor_7 ND FE NC C4C 0.000 10.00 1 -UFE other_tor_8 ND FE NC C1C 180.000 10.00 1 -UFE P_sp2_sp2_51 C2C C1C NC C4C 0.000 10.00 2 -UFE sp2_sp2_27 C2C C1C NC FE 180.000 5.00 2 -UFE P_sp2_sp2_52 CHC C1C NC C4C 180.000 10.00 2 -UFE sp2_sp2_28 CHC C1C NC FE 0.000 5.00 2 -UFE sp2_sp2_29 NC C1C CHC C4B 0.000 5.00 2 -UFE sp2_sp2_30 NC C1C CHC H31 180.000 5.00 2 -UFE sp2_sp2_31 C2C C1C CHC C4B 180.000 5.00 2 -UFE sp2_sp2_32 C2C C1C CHC H31 0.000 5.00 2 -UFE sp2_sp2_33 NB C4B CHC C1C 0.000 5.00 2 -UFE sp2_sp2_34 NB C4B CHC H31 180.000 5.00 2 -UFE sp2_sp2_35 C3B C4B CHC C1C 180.000 5.00 2 -UFE sp2_sp2_36 C3B C4B CHC H31 0.000 5.00 2 -UFE sp2_sp2_37 CHC C4B NB FE 0.000 5.00 2 -UFE P_sp2_sp2_53 CHC C4B NB C1B 180.000 10.00 2 -UFE sp2_sp2_38 C3B C4B NB FE 180.000 5.00 2 -UFE P_sp2_sp2_54 C3B C4B NB C1B 0.000 10.00 2 -UFE P_sp2_sp2_55 C1D C2D C3D C4D 0.000 10.00 2 -UFE P_sp2_sp2_56 C1D C2D C3D CDD 180.000 10.00 2 -UFE P_sp2_sp2_57 CAD C2D C3D C4D 180.000 10.00 2 -UFE P_sp2_sp2_58 CAD C2D C3D CDD 0.000 10.00 2 -UFE P_sp2_sp2_59 ND C1D C2D C3D 0.000 10.00 2 -UFE P_sp2_sp2_60 ND C1D C2D CAD 180.000 10.00 2 -UFE P_sp2_sp2_61 CHD C1D C2D C3D 180.000 10.00 2 -UFE P_sp2_sp2_62 CHD C1D C2D CAD 0.000 10.00 2 -UFE sp2_sp2_39 CHD C1D ND FE 0.000 5.00 2 -UFE P_sp2_sp2_63 CHD C1D ND C4D 180.000 10.00 2 -UFE sp2_sp2_40 C2D C1D ND FE 180.000 5.00 2 -UFE P_sp2_sp2_64 C2D C1D ND C4D 0.000 10.00 2 -UFE P_sp2_sp2_65 C3D C4D ND C1D 0.000 10.00 2 -UFE sp2_sp2_41 C3D C4D ND FE 180.000 5.00 2 -UFE P_sp2_sp2_66 CHA C4D ND C1D 180.000 10.00 2 -UFE sp2_sp2_42 CHA C4D ND FE 0.000 5.00 2 -UFE sp2_sp2_43 ND C1D CHD C4C 0.000 5.00 2 -UFE sp2_sp2_44 ND C1D CHD H9 180.000 5.00 2 -UFE sp2_sp2_45 C2D C1D CHD C4C 180.000 5.00 2 -UFE sp2_sp2_46 C2D C1D CHD H9 0.000 5.00 2 -UFE sp2_sp2_47 NC C4C CHD C1D 0.000 5.00 2 -UFE sp2_sp2_48 NC C4C CHD H9 180.000 5.00 2 -UFE sp2_sp2_49 C3C C4C CHD C1D 180.000 5.00 2 -UFE sp2_sp2_50 C3C C4C CHD H9 0.000 5.00 2 -UFE P_sp2_sp2_67 C3C C4C NC C1C 0.000 10.00 2 -UFE sp2_sp2_51 C3C C4C NC FE 180.000 5.00 2 -UFE P_sp2_sp2_68 CHD C4C NC C1C 180.000 10.00 2 -UFE sp2_sp2_52 CHD C4C NC FE 0.000 5.00 2 -UFE other_tor_9 ND FE NC C4C 0.000 10.00 1 -UFE other_tor_10 ND FE NC C1C 180.000 10.00 1 -UFE other_tor_11 NC FE ND C1D 0.000 10.00 1 -UFE other_tor_12 NC FE ND C4D 180.000 10.00 1 -UFE sp2_sp2_53 O2C CCC O1C H36 180.000 5.00 2 -UFE sp2_sp2_54 CBC CCC O1C H36 0.000 5.00 2 -UFE sp2_sp3_1 O2C CCC CBC H34 0.000 10.00 6 -UFE sp2_sp3_2 O2C CCC CBC CAC 120.000 10.00 6 -UFE sp2_sp3_3 O2C CCC CBC H35 -120.000 10.00 6 -UFE sp2_sp3_4 O1C CCC CBC H34 180.000 10.00 6 -UFE sp2_sp3_5 O1C CCC CBC CAC -60.000 10.00 6 -UFE sp2_sp3_6 O1C CCC CBC H35 60.000 10.00 6 -UFE sp3_sp3_1 C3C CAC CBC CCC 180.000 10.00 3 -UFE sp3_sp3_2 C3C CAC CBC H34 -60.000 10.00 3 -UFE sp3_sp3_3 C3C CAC CBC H35 60.000 10.00 3 -UFE sp3_sp3_4 H32 CAC CBC CCC 60.000 10.00 3 -UFE sp3_sp3_5 H32 CAC CBC H34 180.000 10.00 3 -UFE sp3_sp3_6 H32 CAC CBC H35 -60.000 10.00 3 -UFE sp3_sp3_7 H33 CAC CBC CCC -60.000 10.00 3 -UFE sp3_sp3_8 H33 CAC CBC H34 60.000 10.00 3 -UFE sp3_sp3_9 H33 CAC CBC H35 180.000 10.00 3 -UFE sp2_sp3_7 C2C C3C CAC H32 150.000 10.00 6 -UFE sp2_sp3_8 C2C C3C CAC CBC -90.000 10.00 6 -UFE sp2_sp3_9 C2C C3C CAC H33 30.000 10.00 6 -UFE sp2_sp3_10 C4C C3C CAC H32 -30.000 10.00 6 -UFE sp2_sp3_11 C4C C3C CAC CBC 90.000 10.00 6 -UFE sp2_sp3_12 C4C C3C CAC H33 -150.000 10.00 6 -UFE sp2_sp3_13 O3C CEC CDC H28 0.000 10.00 6 -UFE sp2_sp3_14 O3C CEC CDC C2C 120.000 10.00 6 -UFE sp2_sp3_15 O3C CEC CDC H29 -120.000 10.00 6 -UFE sp2_sp3_16 O4C CEC CDC H28 180.000 10.00 6 -UFE sp2_sp3_17 O4C CEC CDC C2C -60.000 10.00 6 -UFE sp2_sp3_18 O4C CEC CDC H29 60.000 10.00 6 -UFE sp2_sp3_19 C3C C2C CDC H28 150.000 10.00 6 -UFE sp2_sp3_20 C3C C2C CDC CEC -90.000 10.00 6 -UFE sp2_sp3_21 C3C C2C CDC H29 30.000 10.00 6 -UFE sp2_sp3_22 C1C C2C CDC H28 -30.000 10.00 6 -UFE sp2_sp3_23 C1C C2C CDC CEC 90.000 10.00 6 -UFE sp2_sp3_24 C1C C2C CDC H29 -150.000 10.00 6 -UFE sp2_sp2_55 O3C CEC O4C H30 180.000 5.00 2 -UFE sp2_sp2_56 CDC CEC O4C H30 0.000 5.00 2 -UFE sp2_sp2_57 O2D CCD O1D H8 180.000 5.00 2 -UFE sp2_sp2_58 CBD CCD O1D H8 0.000 5.00 2 -UFE sp2_sp3_25 O2D CCD CBD H6 0.000 10.00 6 -UFE sp2_sp3_26 O2D CCD CBD CAD 120.000 10.00 6 -UFE sp2_sp3_27 O2D CCD CBD H7 -120.000 10.00 6 -UFE sp2_sp3_28 O1D CCD CBD H6 180.000 10.00 6 -UFE sp2_sp3_29 O1D CCD CBD CAD -60.000 10.00 6 -UFE sp2_sp3_30 O1D CCD CBD H7 60.000 10.00 6 -UFE sp3_sp3_10 C2D CAD CBD CCD 180.000 10.00 3 -UFE sp3_sp3_11 C2D CAD CBD H6 -60.000 10.00 3 -UFE sp3_sp3_12 C2D CAD CBD H7 60.000 10.00 3 -UFE sp3_sp3_13 H4 CAD CBD CCD 60.000 10.00 3 -UFE sp3_sp3_14 H4 CAD CBD H6 180.000 10.00 3 -UFE sp3_sp3_15 H4 CAD CBD H7 -60.000 10.00 3 -UFE sp3_sp3_16 H5 CAD CBD CCD -60.000 10.00 3 -UFE sp3_sp3_17 H5 CAD CBD H6 60.000 10.00 3 -UFE sp3_sp3_18 H5 CAD CBD H7 180.000 10.00 3 -UFE sp2_sp3_31 O1B CCB CBB H21 0.000 10.00 6 -UFE sp2_sp3_32 O1B CCB CBB CAB 120.000 10.00 6 -UFE sp2_sp3_33 O1B CCB CBB H22 -120.000 10.00 6 -UFE sp2_sp3_34 O2B CCB CBB H21 180.000 10.00 6 -UFE sp2_sp3_35 O2B CCB CBB CAB -60.000 10.00 6 -UFE sp2_sp3_36 O2B CCB CBB H22 60.000 10.00 6 -UFE sp3_sp3_19 C3B CAB CBB CCB 180.000 10.00 3 -UFE sp3_sp3_20 C3B CAB CBB H21 -60.000 10.00 3 -UFE sp3_sp3_21 C3B CAB CBB H22 60.000 10.00 3 -UFE sp3_sp3_22 H19 CAB CBB CCB 60.000 10.00 3 -UFE sp3_sp3_23 H19 CAB CBB H21 180.000 10.00 3 -UFE sp3_sp3_24 H19 CAB CBB H22 -60.000 10.00 3 -UFE sp3_sp3_25 H20 CAB CBB CCB -60.000 10.00 3 -UFE sp3_sp3_26 H20 CAB CBB H21 60.000 10.00 3 -UFE sp3_sp3_27 H20 CAB CBB H22 180.000 10.00 3 -UFE sp2_sp3_37 C1D C2D CAD H4 150.000 10.00 6 -UFE sp2_sp3_38 C1D C2D CAD CBD -90.000 10.00 6 -UFE sp2_sp3_39 C1D C2D CAD H5 30.000 10.00 6 -UFE sp2_sp3_40 C3D C2D CAD H4 -30.000 10.00 6 -UFE sp2_sp3_41 C3D C2D CAD CBD 90.000 10.00 6 -UFE sp2_sp3_42 C3D C2D CAD H5 -150.000 10.00 6 -UFE sp2_sp2_59 CBB CCB O2B H23 180.000 5.00 2 -UFE sp2_sp2_60 O1B CCB O2B H23 0.000 5.00 2 -UFE sp2_sp3_43 C4B C3B CAB H19 150.000 10.00 6 -UFE sp2_sp3_44 C4B C3B CAB CBB -90.000 10.00 6 -UFE sp2_sp3_45 C4B C3B CAB H20 30.000 10.00 6 -UFE sp2_sp3_46 C2B C3B CAB H19 -30.000 10.00 6 -UFE sp2_sp3_47 C2B C3B CAB CBB 90.000 10.00 6 -UFE sp2_sp3_48 C2B C3B CAB H20 -150.000 10.00 6 -UFE P_sp2_sp2_69 C2D C3D C4D ND 0.000 10.00 2 -UFE P_sp2_sp2_70 C2D C3D C4D CHA 180.000 10.00 2 -UFE P_sp2_sp2_71 CDD C3D C4D ND 180.000 10.00 2 -UFE P_sp2_sp2_72 CDD C3D C4D CHA 0.000 10.00 2 -UFE sp2_sp3_49 C2D C3D CDD H2 150.000 10.00 6 -UFE sp2_sp3_50 C2D C3D CDD CED -90.000 10.00 6 -UFE sp2_sp3_51 C2D C3D CDD H3 30.000 10.00 6 -UFE sp2_sp3_52 C4D C3D CDD H2 -30.000 10.00 6 -UFE sp2_sp3_53 C4D C3D CDD CED 90.000 10.00 6 -UFE sp2_sp3_54 C4D C3D CDD H3 -150.000 10.00 6 -UFE sp2_sp2_61 O3D CED O4D H1 180.000 5.00 2 -UFE sp2_sp2_62 CDD CED O4D H1 0.000 5.00 2 -UFE sp2_sp3_55 O3D CED CDD H2 0.000 10.00 6 -UFE sp2_sp3_56 O3D CED CDD C3D 120.000 10.00 6 -UFE sp2_sp3_57 O3D CED CDD H3 -120.000 10.00 6 -UFE sp2_sp3_58 O4D CED CDD H2 180.000 10.00 6 -UFE sp2_sp3_59 O4D CED CDD C3D -60.000 10.00 6 -UFE sp2_sp3_60 O4D CED CDD H3 60.000 10.00 6 -UFE sp2_sp2_63 ND C4D CHA C1A 0.000 5.00 2 -UFE sp2_sp2_64 ND C4D CHA H10 180.000 5.00 2 -UFE sp2_sp2_65 C3D C4D CHA C1A 180.000 5.00 2 -UFE sp2_sp2_66 C3D C4D CHA H10 0.000 5.00 2 -UFE sp2_sp3_61 C3B C2B CDB H24 150.000 10.00 6 -UFE sp2_sp3_62 C3B C2B CDB CEB -90.000 10.00 6 -UFE sp2_sp3_63 C3B C2B CDB H25 30.000 10.00 6 -UFE sp2_sp3_64 C1B C2B CDB H24 -30.000 10.00 6 -UFE sp2_sp3_65 C1B C2B CDB CEB 90.000 10.00 6 -UFE sp2_sp3_66 C1B C2B CDB H25 -150.000 10.00 6 -UFE sp2_sp3_67 O4B CEB CDB H24 0.000 10.00 6 -UFE sp2_sp3_68 O4B CEB CDB C2B 120.000 10.00 6 -UFE sp2_sp3_69 O4B CEB CDB H25 -120.000 10.00 6 -UFE sp2_sp3_70 O3B CEB CDB H24 180.000 10.00 6 -UFE sp2_sp3_71 O3B CEB CDB C2B -60.000 10.00 6 -UFE sp2_sp3_72 O3B CEB CDB H25 60.000 10.00 6 -UFE sp2_sp2_67 CDB CEB O3B H26 180.000 5.00 2 -UFE sp2_sp2_68 O4B CEB O3B H26 0.000 5.00 2 -UFE sp2_sp3_73 C1A C2A CDA H16 150.000 10.00 6 -UFE sp2_sp3_74 C1A C2A CDA CEA -90.000 10.00 6 -UFE sp2_sp3_75 C1A C2A CDA H17 30.000 10.00 6 -UFE sp2_sp3_76 C3A C2A CDA H16 -30.000 10.00 6 -UFE sp2_sp3_77 C3A C2A CDA CEA 90.000 10.00 6 -UFE sp2_sp3_78 C3A C2A CDA H17 -150.000 10.00 6 -UFE sp2_sp3_79 C4A C3A CAA H11 150.000 10.00 6 -UFE sp2_sp3_80 C4A C3A CAA CBA -90.000 10.00 6 -UFE sp2_sp3_81 C4A C3A CAA H12 30.000 10.00 6 -UFE sp2_sp3_82 C2A C3A CAA H11 -30.000 10.00 6 -UFE sp2_sp3_83 C2A C3A CAA CBA 90.000 10.00 6 -UFE sp2_sp3_84 C2A C3A CAA H12 -150.000 10.00 6 -UFE sp2_sp3_85 O3A CEA CDA H16 0.000 10.00 6 -UFE sp2_sp3_86 O3A CEA CDA C2A 120.000 10.00 6 -UFE sp2_sp3_87 O3A CEA CDA H17 -120.000 10.00 6 -UFE sp2_sp3_88 O4A CEA CDA H16 180.000 10.00 6 -UFE sp2_sp3_89 O4A CEA CDA C2A -60.000 10.00 6 -UFE sp2_sp3_90 O4A CEA CDA H17 60.000 10.00 6 -UFE sp3_sp3_28 C3A CAA CBA CCA 180.000 10.00 3 -UFE sp3_sp3_29 C3A CAA CBA H13 -60.000 10.00 3 -UFE sp3_sp3_30 C3A CAA CBA H14 60.000 10.00 3 -UFE sp3_sp3_31 H11 CAA CBA CCA 60.000 10.00 3 -UFE sp3_sp3_32 H11 CAA CBA H13 180.000 10.00 3 -UFE sp3_sp3_33 H11 CAA CBA H14 -60.000 10.00 3 -UFE sp3_sp3_34 H12 CAA CBA CCA -60.000 10.00 3 -UFE sp3_sp3_35 H12 CAA CBA H13 60.000 10.00 3 -UFE sp3_sp3_36 H12 CAA CBA H14 180.000 10.00 3 -UFE sp2_sp3_91 O2A CCA CBA H13 0.000 10.00 6 -UFE sp2_sp3_92 O2A CCA CBA CAA 120.000 10.00 6 -UFE sp2_sp3_93 O2A CCA CBA H14 -120.000 10.00 6 -UFE sp2_sp3_94 O1A CCA CBA H13 180.000 10.00 6 -UFE sp2_sp3_95 O1A CCA CBA CAA -60.000 10.00 6 -UFE sp2_sp3_96 O1A CCA CBA H14 60.000 10.00 6 -UFE sp2_sp2_69 O3A CEA O4A H18 180.000 5.00 2 -UFE sp2_sp2_70 CDA CEA O4A H18 0.000 5.00 2 -UFE sp2_sp2_71 CBA CCA O1A H15 180.000 5.00 2 -UFE sp2_sp2_72 O2A CCA O1A H15 0.000 5.00 2 +UFE sp2_sp2_65 C2D C1D CHD C4C 180.000 5.0 2 +UFE sp2_sp2_68 ND C1D CHD H9 180.000 5.0 2 +UFE const_51 C2D C1D ND C4D 0.000 0.0 1 +UFE sp2_sp2_55 C3C C4C CHD C1D 180.000 5.0 2 +UFE sp2_sp2_58 NC C4C CHD H9 180.000 5.0 2 +UFE sp2_sp2_79 C3D C4D CHA C1A 180.000 5.0 2 +UFE sp2_sp2_82 ND C4D CHA H10 180.000 5.0 2 +UFE const_53 C3D C4D ND C1D 0.000 0.0 1 +UFE sp2_sp2_89 C2A C1A CHA C4D 180.000 5.0 2 +UFE sp2_sp2_92 NA C1A CHA H10 180.000 5.0 2 +UFE const_87 C3A C4A NA C1A 0.000 0.0 1 +UFE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +UFE const_11 C2A C3A C4A NA 0.000 0.0 1 +UFE const_14 CAA C3A C4A CHB 0.000 0.0 1 +UFE sp2_sp2_93 C3A C4A CHB C1B 180.000 5.0 2 +UFE sp2_sp2_96 NA C4A CHB H27 180.000 5.0 2 +UFE sp2_sp3_80 C4A C3A CAA CBA -90.000 20.0 6 +UFE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +UFE const_10 CDA C2A C3A CAA 0.000 0.0 1 +UFE sp3_sp3_28 C3A CAA CBA CCA 180.000 10.0 3 +UFE sp2_sp3_56 O3D CED CDD C3D 120.000 20.0 6 +UFE sp2_sp3_92 O2A CCA CBA CAA 120.000 20.0 6 +UFE sp2_sp3_74 C1A C2A CDA CEA -90.000 20.0 6 +UFE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +UFE const_sp2_sp2_6 CHA C1A C2A CDA 0.000 0.0 1 +UFE sp2_sp3_86 O3A CEA CDA C2A 120.000 20.0 6 +UFE const_15 C3B C4B NB C1B 0.000 0.0 1 +UFE const_73 C2B C1B NB C4B 0.000 0.0 1 +UFE const_17 C2B C3B C4B NB 0.000 0.0 1 +UFE const_20 CAB C3B C4B CHC 0.000 0.0 1 +UFE sp2_sp2_69 C3B C4B CHC C1C 180.000 5.0 2 +UFE sp2_sp2_72 NB C4B CHC H31 180.000 5.0 2 +UFE sp2_sp3_44 C4B C3B CAB CBB -90.000 20.0 6 +UFE const_21 C1B C2B C3B C4B 0.000 0.0 1 +UFE const_24 CDB C2B C3B CAB 0.000 0.0 1 +UFE sp3_sp3_19 C3B CAB CBB CCB 180.000 10.0 3 +UFE sp2_sp3_32 O1B CCB CBB CAB 120.000 20.0 6 +UFE sp2_sp3_62 C3B C2B CDB CEB -90.000 20.0 6 +UFE const_25 NB C1B C2B C3B 0.000 0.0 1 +UFE const_28 CHB C1B C2B CDB 0.000 0.0 1 +UFE sp2_sp3_68 O4B CEB CDB C2B 120.000 20.0 6 +UFE sp2_sp3_50 C2D C3D CDD CED -90.000 20.0 6 +UFE sp2_sp2_83 C2B C1B CHB C4A 180.000 5.0 2 +UFE sp2_sp2_86 NB C1B CHB H27 180.000 5.0 2 +UFE const_29 C3C C4C NC C1C 0.000 0.0 1 +UFE const_63 C2C C1C NC C4C 0.000 0.0 1 +UFE const_31 C2C C3C C4C NC 0.000 0.0 1 +UFE const_34 CAC C3C C4C CHD 0.000 0.0 1 +UFE const_35 C1C C2C C3C C4C 0.000 0.0 1 +UFE const_38 CDC C2C C3C CAC 0.000 0.0 1 +UFE sp2_sp3_8 C2C C3C CAC CBC -90.000 20.0 6 +UFE sp2_sp3_20 C3C C2C CDC CEC -90.000 20.0 6 +UFE const_39 NC C1C C2C C3C 0.000 0.0 1 +UFE const_42 CHC C1C C2C CDC 0.000 0.0 1 +UFE sp2_sp3_14 O3C CEC CDC C2C 120.000 20.0 6 +UFE const_75 C2D C3D C4D ND 0.000 0.0 1 +UFE const_78 CDD C3D C4D CHA 0.000 0.0 1 +UFE const_43 C1D C2D C3D C4D 0.000 0.0 1 +UFE const_46 CAD C2D C3D CDD 0.000 0.0 1 +UFE sp2_sp2_59 C2C C1C CHC C4B 180.000 5.0 2 +UFE sp2_sp2_62 NC C1C CHC H31 180.000 5.0 2 +UFE sp3_sp3_1 C3C CAC CBC CCC 180.000 10.0 3 +UFE sp2_sp3_2 O2C CCC CBC CAC 120.000 20.0 6 +UFE const_47 ND C1D C2D C3D 0.000 0.0 1 +UFE const_50 CHD C1D C2D CAD 0.000 0.0 1 +UFE sp2_sp3_38 C1D C2D CAD CBD -90.000 20.0 6 +UFE sp3_sp3_10 C2D CAD CBD CCD 180.000 10.0 3 +UFE sp2_sp3_26 O2D CCD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UFE plan-1 CDD 0.020 -UFE plan-1 CED 0.020 -UFE plan-1 O3D 0.020 -UFE plan-1 O4D 0.020 -UFE plan-2 CBD 0.020 -UFE plan-2 CCD 0.020 -UFE plan-2 O1D 0.020 -UFE plan-2 O2D 0.020 -UFE plan-3 C1D 0.020 -UFE plan-3 C4C 0.020 -UFE plan-3 CHD 0.020 -UFE plan-3 H9 0.020 -UFE plan-4 C1A 0.020 -UFE plan-4 C4D 0.020 -UFE plan-4 CHA 0.020 -UFE plan-4 H10 0.020 -UFE plan-5 C1D 0.020 -UFE plan-5 C2D 0.020 -UFE plan-5 C3D 0.020 -UFE plan-5 C4D 0.020 -UFE plan-5 CAD 0.020 -UFE plan-5 CDD 0.020 -UFE plan-5 CHA 0.020 -UFE plan-5 CHD 0.020 -UFE plan-5 ND 0.020 -UFE plan-6 CBA 0.020 -UFE plan-6 CCA 0.020 -UFE plan-6 O1A 0.020 -UFE plan-6 O2A 0.020 -UFE plan-7 CDA 0.020 -UFE plan-7 CEA 0.020 -UFE plan-7 O3A 0.020 -UFE plan-7 O4A 0.020 -UFE plan-8 C1A 0.020 -UFE plan-8 C2A 0.020 -UFE plan-8 C3A 0.020 -UFE plan-8 C4A 0.020 -UFE plan-8 CAA 0.020 -UFE plan-8 CDA 0.020 -UFE plan-8 CHA 0.020 -UFE plan-8 CHB 0.020 -UFE plan-8 NA 0.020 -UFE plan-9 CBB 0.020 -UFE plan-9 CCB 0.020 -UFE plan-9 O1B 0.020 -UFE plan-9 O2B 0.020 -UFE plan-10 CDB 0.020 -UFE plan-10 CEB 0.020 -UFE plan-10 O3B 0.020 -UFE plan-10 O4B 0.020 -UFE plan-11 C1B 0.020 -UFE plan-11 C2B 0.020 -UFE plan-11 C3B 0.020 -UFE plan-11 C4B 0.020 -UFE plan-11 CAB 0.020 -UFE plan-11 CDB 0.020 -UFE plan-11 CHB 0.020 -UFE plan-11 CHC 0.020 -UFE plan-11 NB 0.020 -UFE plan-12 C1B 0.020 -UFE plan-12 C4A 0.020 -UFE plan-12 CHB 0.020 -UFE plan-12 H27 0.020 -UFE plan-13 CDC 0.020 -UFE plan-13 CEC 0.020 -UFE plan-13 O3C 0.020 -UFE plan-13 O4C 0.020 -UFE plan-14 C1C 0.020 -UFE plan-14 C2C 0.020 -UFE plan-14 C3C 0.020 -UFE plan-14 C4C 0.020 -UFE plan-14 CAC 0.020 +UFE plan-1 C1D 0.020 +UFE plan-1 C2D 0.020 +UFE plan-1 C3D 0.020 +UFE plan-1 C4D 0.020 +UFE plan-1 CAD 0.020 +UFE plan-1 CDD 0.020 +UFE plan-1 CHA 0.020 +UFE plan-1 CHD 0.020 +UFE plan-1 ND 0.020 +UFE plan-2 C1A 0.020 +UFE plan-2 C2A 0.020 +UFE plan-2 C3A 0.020 +UFE plan-2 C4A 0.020 +UFE plan-2 CAA 0.020 +UFE plan-2 CDA 0.020 +UFE plan-2 CHA 0.020 +UFE plan-2 CHB 0.020 +UFE plan-2 NA 0.020 +UFE plan-3 C1B 0.020 +UFE plan-3 C2B 0.020 +UFE plan-3 C3B 0.020 +UFE plan-3 C4B 0.020 +UFE plan-3 CAB 0.020 +UFE plan-3 CDB 0.020 +UFE plan-3 CHB 0.020 +UFE plan-3 CHC 0.020 +UFE plan-3 NB 0.020 +UFE plan-4 C1C 0.020 +UFE plan-4 C2C 0.020 +UFE plan-4 C3C 0.020 +UFE plan-4 C4C 0.020 +UFE plan-4 CAC 0.020 +UFE plan-4 CDC 0.020 +UFE plan-4 CHC 0.020 +UFE plan-4 CHD 0.020 +UFE plan-4 NC 0.020 +UFE plan-5 CDD 0.020 +UFE plan-5 CED 0.020 +UFE plan-5 O3D 0.020 +UFE plan-5 O4D 0.020 +UFE plan-6 CBD 0.020 +UFE plan-6 CCD 0.020 +UFE plan-6 O1D 0.020 +UFE plan-6 O2D 0.020 +UFE plan-7 C1D 0.020 +UFE plan-7 C4C 0.020 +UFE plan-7 CHD 0.020 +UFE plan-7 H9 0.020 +UFE plan-8 C1A 0.020 +UFE plan-8 C4D 0.020 +UFE plan-8 CHA 0.020 +UFE plan-8 H10 0.020 +UFE plan-9 CBA 0.020 +UFE plan-9 CCA 0.020 +UFE plan-9 O1A 0.020 +UFE plan-9 O2A 0.020 +UFE plan-10 CDA 0.020 +UFE plan-10 CEA 0.020 +UFE plan-10 O3A 0.020 +UFE plan-10 O4A 0.020 +UFE plan-11 CBB 0.020 +UFE plan-11 CCB 0.020 +UFE plan-11 O1B 0.020 +UFE plan-11 O2B 0.020 +UFE plan-12 CDB 0.020 +UFE plan-12 CEB 0.020 +UFE plan-12 O3B 0.020 +UFE plan-12 O4B 0.020 +UFE plan-13 C1B 0.020 +UFE plan-13 C4A 0.020 +UFE plan-13 CHB 0.020 +UFE plan-13 H27 0.020 UFE plan-14 CDC 0.020 -UFE plan-14 CHC 0.020 -UFE plan-14 CHD 0.020 -UFE plan-14 NC 0.020 +UFE plan-14 CEC 0.020 +UFE plan-14 O3C 0.020 +UFE plan-14 O4C 0.020 UFE plan-15 C1C 0.020 UFE plan-15 C4B 0.020 UFE plan-15 CHC 0.020 @@ -809,3 +653,46 @@ UFE plan-16 CBC 0.020 UFE plan-16 CCC 0.020 UFE plan-16 O1C 0.020 UFE plan-16 O2C 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UFE ring-1 C3D YES +UFE ring-1 C2D YES +UFE ring-1 C1D YES +UFE ring-1 C4D YES +UFE ring-1 ND YES +UFE ring-2 NA YES +UFE ring-2 C4A YES +UFE ring-2 C3A YES +UFE ring-2 C2A YES +UFE ring-2 C1A YES +UFE ring-3 NB YES +UFE ring-3 C4B YES +UFE ring-3 C3B YES +UFE ring-3 C2B YES +UFE ring-3 C1B YES +UFE ring-4 NC YES +UFE ring-4 C4C YES +UFE ring-4 C3C YES +UFE ring-4 C2C YES +UFE ring-4 C1C YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFE acedrg 290 "dictionary generator" +UFE acedrg_database 12 "data source" +UFE rdkit 2019.09.1 "Chemoinformatics tool" +UFE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +UFE servalcat 0.4.62 'optimization tool' diff --git a/u/UFF.cif b/u/UFF.cif new file mode 100644 index 0000000000..2f7234befd --- /dev/null +++ b/u/UFF.cif @@ -0,0 +1,320 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UFF UFF uff NON-POLYMER 1 1 '.' + +data_comp_UFF +_chem_comp.id UFF +_chem_comp.name "FE(7)-S(7) CLUSTER" +_chem_comp.type non-polymer +_chem_comp.formula "Fe7 S7" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2022-08-18 +_chem_comp.pdbx_modified_date 2022-12-09 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 615.370 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code UFF +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 8E3U +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +UFF FE2 FE1 FE FE 0 0 N N N N N N -20.040 -6.858 60.337 FE2 UFF 1 +UFF FE3 FE2 FE FE 0 0 N N N N N N -20.887 -9.214 59.099 FE3 UFF 2 +UFF FE4 FE3 FE FE 0 0 N N N N N N -20.384 -7.176 57.682 FE4 UFF 3 +UFF S1 S1 S S 0 1 N N N N N N -18.531 -5.762 58.627 S1 UFF 4 +UFF S2A S2 S S 0 1 N N N N N N -19.548 -8.878 60.627 S2A UFF 5 +UFF S4A S3 S S 0 1 N N N N N N -22.172 -7.414 59.306 S4A UFF 6 +UFF S3A S4 S S 0 1 N N N N N N -19.708 -9.134 57.432 S3A UFF 7 +UFF FE5 FE4 FE FE 0 0 N N N N N N -18.347 -5.789 56.332 FE5 UFF 8 +UFF FE6 FE5 FE FE 0 0 N N N N N N -17.449 -3.753 57.757 FE6 UFF 9 +UFF FE7 FE6 FE FE 0 0 N N N N N N -15.718 -4.751 55.644 FE7 UFF 10 +UFF FE8 FE7 FE FE 0 0 N N N N N N -16.589 -6.359 57.761 FE8 UFF 11 +UFF S2B S5 S S 0 1 N N N N N N -17.917 -4.374 55.472 S2B UFF 12 +UFF S3B S6 S S 0 1 N N N N N N -15.296 -4.607 58.148 S3B UFF 13 +UFF S4B S7 S S 0 1 N N N N N N -16.667 -6.741 55.467 S4B UFF 14 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +UFF FE2 S2A SING N N 1 2.33 0.1 2.33 0.1 +UFF FE3 S2A SING N N 2 2.27 0.04 2.27 0.04 +UFF FE3 S4A SING N N 3 2.28 0.04 2.28 0.04 +UFF FE3 S3A SING N N 4 2.28 0.04 2.28 0.04 +UFF FE4 S3A SING N N 5 2.28 0.04 2.28 0.04 +UFF S1 FE5 SING N N 6 2.33 0.1 2.33 0.1 +UFF S1 FE8 SING N N 7 2.27 0.04 2.27 0.04 +UFF FE5 S2B SING N N 8 2.33 0.1 2.33 0.1 +UFF FE5 S4B SING N N 9 2.33 0.1 2.33 0.1 +UFF FE6 S3B SING N N 10 2.28 0.04 2.28 0.04 +UFF FE7 S2B SING N N 11 2.28 0.04 2.28 0.04 +UFF FE7 S4B SING N N 12 2.27 0.04 2.27 0.04 +UFF FE8 S3B SING N N 13 2.28 0.04 2.28 0.04 +UFF FE8 S4B SING N N 14 2.28 0.04 2.28 0.04 +UFF S1 FE4 SING N N 15 2.27 0.04 2.27 0.04 +UFF S2B FE6 SING N N 16 2.27 0.04 2.27 0.04 +UFF FE6 S1 SING N N 17 2.28 0.04 2.28 0.04 +UFF S4A FE4 SING N N 18 2.28 0.04 2.28 0.04 +UFF S4A FE2 SING N N 19 2.33 0.1 2.33 0.1 +UFF S1 FE2 SING N N 20 2.33 0.1 2.33 0.1 +UFF FE7 S3B SING N N 21 2.28 0.04 2.28 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +UFF InChI InChI 1.06 InChI=1S/7Fe.HS.6S/h;;;;;;;1H;;;;;; +UFF InChIKey InChI 1.06 PVYXUKKSKYTPFX-UHFFFAOYSA-N +UFF SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3 +UFF SMILES CACTVS 3.385 S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3 +UFF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S]2[Fe]1[S]345[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58 +UFF SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S]2[Fe]1[S]345[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +UFF 'Create component' 2022-08-18 RCSB +UFF 'Initial release' 2022-12-14 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +UFF FE2 Fe 0.000 0.000 1 +UFF FE3 Fe 0.000 0.000 2 +UFF FE4 Fe 0.000 0.000 3 +UFF S1 S 0.000 0.000 4 +UFF S2A S 0.000 0.000 5 +UFF S4A S 0.000 0.000 6 +UFF S3A S 0.000 0.000 7 +UFF FE5 Fe 0.000 0.000 8 +UFF FE6 Fe 0.000 0.000 9 +UFF FE7 Fe 0.000 0.000 10 +UFF FE8 Fe 0.000 0.000 11 +UFF S2B S 0.000 0.000 12 +UFF S3B S 0.000 0.000 13 +UFF S4B S 0.000 0.000 14 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +UFF FE2 S2A SINGLE NONE 1 +UFF FE3 S2A SINGLE NONE 2 +UFF S4A FE3 SINGLE BEGINDASH 3 +UFF FE3 S3A SINGLE NONE 4 +UFF FE4 S3A SINGLE NONE 5 +UFF S1 FE5 SINGLE NONE 6 +UFF S1 FE8 SINGLE NONE 7 +UFF S2B FE5 SINGLE BEGINDASH 8 +UFF S4B FE5 SINGLE BEGINWEDGE 9 +UFF S3B FE6 SINGLE BEGINWEDGE 10 +UFF FE7 S2B SINGLE NONE 11 +UFF FE7 S4B SINGLE NONE 12 +UFF FE8 S3B SINGLE NONE 13 +UFF FE8 S4B SINGLE NONE 14 +UFF S1 FE4 SINGLE NONE 15 +UFF S2B FE6 SINGLE NONE 16 +UFF FE6 S1 SINGLE NONE 17 +UFF S4A FE4 SINGLE NONE 18 +UFF S4A FE2 SINGLE NONE 19 +UFF S1 FE2 SINGLE NONE 20 +UFF FE7 S3B SINGLE NONE 21 + +_pdbe_chem_comp_substructure.comp_id UFF +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2S[Fe]3[S@]2[Fe]1[S]312[Fe]3[S@]4[Fe]1[S@]1[Fe]2[S@@]3[Fe]41' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/7Fe.7S +_pdbe_chem_comp_substructure.substructure_inchikeys GGGZZPDFEZCZJK-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +UFF FE2 S1 1 +UFF FE3 S1 1 +UFF FE4 S1 1 +UFF S1 S1 1 +UFF S2A S1 1 +UFF S4A S1 1 +UFF S3A S1 1 +UFF FE5 S1 1 +UFF FE6 S1 1 +UFF FE7 S1 1 +UFF FE8 S1 1 +UFF S2B S1 1 +UFF S3B S1 1 +UFF S4B S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id UFF +_pdbe_chem_comp_rdkit_properties.exactmw 615.349 +_pdbe_chem_comp_rdkit_properties.amw 615.384 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 2 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 14 +_pdbe_chem_comp_rdkit_properties.NumAtoms 14 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 14 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 9 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 9 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 9 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 9 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 112.753 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.520 +_pdbe_chem_comp_rdkit_properties.CrippenMR 53.137 +_pdbe_chem_comp_rdkit_properties.chi0v 18.777 +_pdbe_chem_comp_rdkit_properties.chi1v 37.492 +_pdbe_chem_comp_rdkit_properties.chi2v 306.000 +_pdbe_chem_comp_rdkit_properties.chi3v 306.000 +_pdbe_chem_comp_rdkit_properties.chi4v 737.439 +_pdbe_chem_comp_rdkit_properties.chi0n 5.333 +_pdbe_chem_comp_rdkit_properties.chi1n 3.031 +_pdbe_chem_comp_rdkit_properties.chi2n 2.000 +_pdbe_chem_comp_rdkit_properties.chi3n 2.000 +_pdbe_chem_comp_rdkit_properties.chi4n 1.492 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.086 +_pdbe_chem_comp_rdkit_properties.kappa1 9.973 +_pdbe_chem_comp_rdkit_properties.kappa2 2.392 +_pdbe_chem_comp_rdkit_properties.kappa3 0.507 +_pdbe_chem_comp_rdkit_properties.Phi 1.704 + +_pdbe_chem_comp_external_mappings.comp_id UFF +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id UFF + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +UFF FE2 -0.826 -0.762 1.268 ETKDGv3 1 +UFF FE3 -3.126 0.644 0.809 ETKDGv3 2 +UFF FE4 -1.442 -0.595 -0.952 ETKDGv3 3 +UFF S1 0.006 -0.095 -0.550 ETKDGv3 4 +UFF S2A -2.127 -0.383 0.496 ETKDGv3 5 +UFF S4A -2.110 -0.392 0.587 ETKDGv3 6 +UFF S3A -2.182 -0.340 -0.193 ETKDGv3 7 +UFF FE5 0.703 1.279 0.591 ETKDGv3 8 +UFF FE6 1.477 -1.423 0.183 ETKDGv3 9 +UFF FE7 3.201 0.692 -0.249 ETKDGv3 10 +UFF FE8 0.888 0.157 -1.498 ETKDGv3 11 +UFF S2B 1.836 0.026 -0.141 ETKDGv3 12 +UFF S3B 1.848 -0.545 -0.179 ETKDGv3 13 +UFF S4B 1.853 -0.413 -0.171 ETKDGv3 14 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UFF S4A FE2 S1 120.001 5.0 +UFF S4A FE2 S2A 90.0 5.0 +UFF S1 FE2 S2A 90.0 5.0 +UFF S4A FE3 S2A 109.495 7.609 +UFF S4A FE3 S3A 109.495 7.609 +UFF S2A FE3 S3A 109.495 7.609 +UFF S4A FE4 S1 109.495 7.609 +UFF S4A FE4 S3A 109.495 7.609 +UFF S1 FE4 S3A 109.495 7.609 +UFF S4B FE5 S2B 90.0 5.0 +UFF S4B FE5 S1 120.001 5.0 +UFF S2B FE5 S1 90.0 5.0 +UFF S1 FE6 S2B 109.495 7.609 +UFF S1 FE6 S3B 109.495 7.609 +UFF S2B FE6 S3B 109.495 7.609 +UFF S2B FE7 S4B 109.495 7.609 +UFF S2B FE7 S3B 109.495 7.609 +UFF S4B FE7 S3B 109.495 7.609 +UFF S4B FE8 S1 109.495 7.609 +UFF S4B FE8 S3B 109.495 7.609 +UFF S1 FE8 S3B 109.495 7.609 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +UFF servalcat 0.4.62 'optimization tool' diff --git a/u/UFW.cif b/u/UFW.cif new file mode 100644 index 0000000000..c9864a484a --- /dev/null +++ b/u/UFW.cif @@ -0,0 +1,654 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UFW UFW . NON-POLYMER 83 40 . + +data_comp_UFW + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UFW AU1 AU1 AU AU 2.00 -5.790 -20.249 41.267 +UFW C20 C20 C CR6 0 -2.785 -21.537 43.695 +UFW C21 C21 C CH3 0 -3.843 -21.231 44.725 +UFW C10 C10 C CH2 0 -5.284 -28.992 40.212 +UFW C11 C11 C CH2 0 -5.150 -28.383 41.616 +UFW C12 C12 C CH2 0 -3.949 -28.891 42.436 +UFW C13 C13 C CH2 0 -3.924 -28.547 43.924 +UFW C14 C14 C C 0 -3.576 -27.099 44.191 +UFW C16 C16 C CH2 0 -4.541 -24.774 44.148 +UFW C22 C22 C CR16 0 -1.513 -20.989 43.862 +UFW C17 C17 C CH1 0 -4.693 -24.352 42.680 +UFW C19 C19 C CR6 0 -3.004 -22.343 42.555 +UFW O01 O01 O O 0 -7.746 -31.280 36.161 +UFW C02 C02 C CR5 0 -7.276 -30.200 36.548 +UFW N03 N03 N NH1 0 -6.279 -30.044 37.439 +UFW C04 C04 C CH1 0 -5.900 -28.662 37.647 +UFW C05 C05 C CH1 0 -6.979 -27.904 36.830 +UFW C06 C06 C CH2 0 -7.880 -27.121 37.786 +UFW S07 S07 S S2 0 -7.738 -27.907 39.388 +UFW N08 N08 N NH1 0 -7.668 -28.977 36.147 +UFW C09 C09 C CH1 0 -5.953 -28.141 39.127 +UFW N15 N15 N NH1 0 -4.613 -26.224 44.286 +UFW N18 N18 N NH0 0 -4.312 -22.922 42.328 +UFW C23 C23 C CR6 0 -0.482 -21.199 42.964 +UFW C24 C24 C CH3 0 0.884 -20.590 43.189 +UFW C25 C25 C CR16 0 -0.734 -21.988 41.855 +UFW C26 C26 C CR6 0 -1.977 -22.575 41.614 +UFW C27 C27 C CH3 0 -2.171 -23.408 40.372 +UFW C28 C28 C CSP -2 -5.316 -22.229 41.740 +UFW N30 N30 N NH0 0 -6.249 -23.146 41.398 +UFW C31 C31 C CR6 0 -7.290 -22.929 40.430 +UFW C32 C32 C CR6 0 -8.530 -22.418 40.860 +UFW C33 C33 C CH3 0 -8.819 -22.089 42.303 +UFW C34 C34 C CR16 0 -9.516 -22.223 39.892 +UFW C35 C35 C CR6 0 -9.312 -22.507 38.552 +UFW C36 C36 C CH3 0 -10.407 -22.277 37.533 +UFW C37 C37 C CR16 0 -8.077 -23.004 38.168 +UFW C38 C38 C CR6 0 -7.041 -23.225 39.076 +UFW C39 C39 C CH3 0 -5.721 -23.769 38.592 +UFW C40 C40 C CH2 0 -6.132 -24.434 42.121 +UFW O41 O41 O O 0 -2.391 -26.742 44.250 +UFW H1 H1 H H 0 -3.443 -21.211 45.611 +UFW H2 H2 H H 0 -4.538 -21.905 44.707 +UFW H3 H3 H H 0 -4.238 -20.363 44.534 +UFW H4 H4 H H 0 -4.388 -29.234 39.893 +UFW H5 H5 H H 0 -5.792 -29.827 40.294 +UFW H6 H6 H H 0 -5.973 -28.572 42.118 +UFW H7 H7 H H 0 -5.077 -27.406 41.539 +UFW H8 H8 H H 0 -3.132 -28.534 42.024 +UFW H9 H9 H H 0 -3.907 -29.869 42.349 +UFW H10 H10 H H 0 -3.260 -29.117 44.368 +UFW H11 H11 H H 0 -4.800 -28.750 44.318 +UFW H12 H12 H H 0 -5.260 -24.358 44.688 +UFW H13 H13 H H 0 -3.670 -24.452 44.491 +UFW H14 H14 H H 0 -1.348 -20.450 44.623 +UFW H15 H15 H H 0 -4.165 -24.975 42.125 +UFW H16 H16 H H 0 -5.904 -30.722 37.818 +UFW H17 H17 H H 0 -5.005 -28.502 37.262 +UFW H18 H18 H H 0 -6.559 -27.298 36.175 +UFW H19 H19 H H 0 -8.819 -27.143 37.472 +UFW H20 H20 H H 0 -7.588 -26.176 37.838 +UFW H21 H21 H H 0 -8.281 -28.863 35.550 +UFW H22 H22 H H 0 -5.522 -27.238 39.146 +UFW H23 H23 H H 0 -5.421 -26.540 44.371 +UFW H24 H24 H H 0 0.796 -19.756 43.681 +UFW H25 H25 H H 0 1.311 -20.412 42.333 +UFW H26 H26 H H 0 1.435 -21.207 43.700 +UFW H27 H27 H H 0 -0.032 -22.137 41.238 +UFW H28 H28 H H 0 -2.520 -24.281 40.611 +UFW H29 H29 H H 0 -1.324 -23.525 39.909 +UFW H30 H30 H H 0 -2.798 -22.963 39.778 +UFW H32 H32 H H 0 -9.605 -21.518 42.365 +UFW H33 H33 H H 0 -8.060 -21.623 42.691 +UFW H34 H34 H H 0 -8.980 -22.910 42.798 +UFW H35 H35 H H 0 -10.358 -21.883 40.161 +UFW H36 H36 H H 0 -11.277 -22.397 37.952 +UFW H37 H37 H H 0 -10.316 -22.911 36.802 +UFW H38 H38 H H 0 -10.341 -21.372 37.184 +UFW H39 H39 H H 0 -7.931 -23.199 37.253 +UFW H40 H40 H H 0 -4.994 -23.270 38.998 +UFW H41 H41 H H 0 -5.660 -23.689 37.625 +UFW H42 H42 H H 0 -5.646 -24.706 38.841 +UFW H43 H43 H H 0 -6.229 -25.200 41.513 +UFW H31 H31 H H 0 -6.797 -24.505 42.841 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UFW C20 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +UFW C21 C(C[6a]C[6a]2)(H)3 +UFW C10 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +UFW C11 C(CC[5]HH)(CCHH)(H)2 +UFW C12 C(CCHH)2(H)2 +UFW C13 C(CCHH)(CNO)(H)2 +UFW C14 C(CCHH)(NCH)(O) +UFW C16 C(C[5]C[5]N[5]H)(NCH)(H)2 +UFW C22 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +UFW C17 C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CHHN)(H){3|C<3>} +UFW C19 C[6a](C[6a]C[6a]C)2(N[5]C[5]2){1|C<3>,1|N<3>,2|C<4>,3|H<1>} +UFW O01 O(C[5]N[5]2) +UFW C02 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +UFW N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +UFW C04 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +UFW C05 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +UFW C06 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +UFW S07 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +UFW N08 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +UFW C09 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +UFW N15 N(CC[5]HH)(CCO)(H) +UFW N18 N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]){2|C<4>,2|H<1>,3|C<3>} +UFW C23 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +UFW C24 C(C[6a]C[6a]2)(H)3 +UFW C25 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +UFW C26 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +UFW C27 C(C[6a]C[6a]2)(H)3 +UFW C28 C[5](N[5]C[6a]C[5])2{1|C<4>,3|H<1>,4|C<3>} +UFW N30 N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]){1|H<1>,3|C<3>,3|C<4>} +UFW C31 C[6a](C[6a]C[6a]C)2(N[5]C[5]2){1|C<3>,1|C<4>,1|N<3>,4|H<1>} +UFW C32 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +UFW C33 C(C[6a]C[6a]2)(H)3 +UFW C34 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +UFW C35 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|C<4>} +UFW C36 C(C[6a]C[6a]2)(H)3 +UFW C37 C[6a](C[6a]C[6a]C)2(H){1|C<3>,1|H<1>,1|N<3>} +UFW C38 C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CH3){1|C<2>,1|C<3>,3|C<4>} +UFW C39 C(C[6a]C[6a]2)(H)3 +UFW C40 C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(H)2{3|C<3>} +UFW O41 O(CCN) +UFW H1 H(CC[6a]HH) +UFW H2 H(CC[6a]HH) +UFW H3 H(CC[6a]HH) +UFW H4 H(CC[5]CH) +UFW H5 H(CC[5]CH) +UFW H6 H(CCCH) +UFW H7 H(CCCH) +UFW H8 H(CCCH) +UFW H9 H(CCCH) +UFW H10 H(CCCH) +UFW H11 H(CCCH) +UFW H12 H(CC[5]HN) +UFW H13 H(CC[5]HN) +UFW H14 H(C[6a]C[6a]2) +UFW H15 H(C[5]C[5]N[5]C) +UFW H16 H(N[5]C[5,5]C[5]) +UFW H17 H(C[5,5]C[5,5]C[5]N[5]) +UFW H18 H(C[5,5]C[5,5]C[5]N[5]) +UFW H19 H(C[5]C[5,5]S[5]H) +UFW H20 H(C[5]C[5,5]S[5]H) +UFW H21 H(N[5]C[5,5]C[5]) +UFW H22 H(C[5]C[5,5]S[5]C) +UFW H23 H(NCC) +UFW H24 H(CC[6a]HH) +UFW H25 H(CC[6a]HH) +UFW H26 H(CC[6a]HH) +UFW H27 H(C[6a]C[6a]2) +UFW H28 H(CC[6a]HH) +UFW H29 H(CC[6a]HH) +UFW H30 H(CC[6a]HH) +UFW H32 H(CC[6a]HH) +UFW H33 H(CC[6a]HH) +UFW H34 H(CC[6a]HH) +UFW H35 H(C[6a]C[6a]2) +UFW H36 H(CC[6a]HH) +UFW H37 H(CC[6a]HH) +UFW H38 H(CC[6a]HH) +UFW H39 H(C[6a]C[6a]2) +UFW H40 H(CC[6a]HH) +UFW H41 H(CC[6a]HH) +UFW H42 H(CC[6a]HH) +UFW H43 H(C[5]C[5]N[5]H) +UFW H31 H(C[5]C[5]N[5]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UFW AU1 C28 DOUB n 2.09 0.2 2.09 0.2 +UFW C05 N08 SINGLE n 1.447 0.0100 1.447 0.0100 +UFW C02 N08 SINGLE n 1.346 0.0100 1.346 0.0100 +UFW C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +UFW C04 C05 SINGLE n 1.547 0.0194 1.547 0.0194 +UFW C06 S07 SINGLE n 1.787 0.0200 1.787 0.0200 +UFW O01 C02 DOUBLE n 1.240 0.0100 1.240 0.0100 +UFW C02 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +UFW N03 C04 SINGLE n 1.446 0.0100 1.446 0.0100 +UFW C04 C09 SINGLE n 1.556 0.0200 1.556 0.0200 +UFW S07 C09 SINGLE n 1.818 0.0148 1.818 0.0148 +UFW C10 C09 SINGLE n 1.519 0.0178 1.519 0.0178 +UFW C38 C39 SINGLE n 1.504 0.0100 1.504 0.0100 +UFW C26 C27 SINGLE n 1.504 0.0100 1.504 0.0100 +UFW C10 C11 SINGLE n 1.530 0.0100 1.530 0.0100 +UFW C37 C38 DOUBLE y 1.394 0.0100 1.394 0.0100 +UFW C35 C37 SINGLE y 1.386 0.0119 1.386 0.0119 +UFW C31 C38 SINGLE y 1.402 0.0111 1.402 0.0111 +UFW C25 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 +UFW C23 C25 SINGLE y 1.386 0.0119 1.386 0.0119 +UFW C19 C26 SINGLE y 1.402 0.0111 1.402 0.0111 +UFW C11 C12 SINGLE n 1.521 0.0200 1.521 0.0200 +UFW C35 C36 SINGLE n 1.511 0.0100 1.511 0.0100 +UFW C34 C35 DOUBLE y 1.386 0.0119 1.386 0.0119 +UFW N30 C31 SINGLE n 1.433 0.0100 1.433 0.0100 +UFW N30 C40 SINGLE n 1.481 0.0100 1.481 0.0100 +UFW C28 N30 SINGLE n 1.349 0.0119 1.349 0.0119 +UFW C31 C32 DOUBLE y 1.402 0.0111 1.402 0.0111 +UFW C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +UFW C17 C40 SINGLE n 1.542 0.0121 1.542 0.0121 +UFW C22 C23 DOUBLE y 1.386 0.0119 1.386 0.0119 +UFW C17 N18 SINGLE n 1.481 0.0200 1.481 0.0200 +UFW C19 N18 SINGLE n 1.413 0.0200 1.413 0.0200 +UFW N18 C28 SINGLE n 1.351 0.0100 1.351 0.0100 +UFW C16 C17 SINGLE n 1.530 0.0100 1.530 0.0100 +UFW C20 C19 DOUBLE y 1.402 0.0111 1.402 0.0111 +UFW C12 C13 SINGLE n 1.517 0.0200 1.517 0.0200 +UFW C32 C34 SINGLE y 1.394 0.0100 1.394 0.0100 +UFW C14 O41 DOUBLE n 1.234 0.0183 1.234 0.0183 +UFW C32 C33 SINGLE n 1.504 0.0100 1.504 0.0100 +UFW C20 C22 SINGLE y 1.394 0.0100 1.394 0.0100 +UFW C13 C14 SINGLE n 1.510 0.0100 1.510 0.0100 +UFW C14 N15 SINGLE n 1.345 0.0144 1.345 0.0144 +UFW C20 C21 SINGLE n 1.504 0.0100 1.504 0.0100 +UFW C16 N15 SINGLE n 1.456 0.0100 1.456 0.0100 +UFW C21 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C21 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C21 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C10 H4 SINGLE n 1.092 0.0100 0.980 0.0163 +UFW C10 H5 SINGLE n 1.092 0.0100 0.980 0.0163 +UFW C11 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +UFW C11 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +UFW C12 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +UFW C12 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +UFW C13 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +UFW C13 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +UFW C16 H12 SINGLE n 1.092 0.0100 0.990 0.0109 +UFW C16 H13 SINGLE n 1.092 0.0100 0.990 0.0109 +UFW C22 H14 SINGLE n 1.085 0.0150 0.947 0.0147 +UFW C17 H15 SINGLE n 1.092 0.0100 0.989 0.0162 +UFW N03 H16 SINGLE n 1.013 0.0120 0.863 0.0172 +UFW C04 H17 SINGLE n 1.092 0.0100 0.987 0.0184 +UFW C05 H18 SINGLE n 1.092 0.0100 0.987 0.0184 +UFW C06 H19 SINGLE n 1.092 0.0100 0.990 0.0100 +UFW C06 H20 SINGLE n 1.092 0.0100 0.990 0.0100 +UFW N08 H21 SINGLE n 1.013 0.0120 0.863 0.0172 +UFW C09 H22 SINGLE n 1.092 0.0100 1.000 0.0100 +UFW N15 H23 SINGLE n 1.013 0.0120 0.870 0.0200 +UFW C24 H24 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C24 H25 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C24 H26 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C25 H27 SINGLE n 1.085 0.0150 0.947 0.0147 +UFW C27 H28 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C27 H29 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C27 H30 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C33 H32 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C33 H33 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C33 H34 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C34 H35 SINGLE n 1.085 0.0150 0.947 0.0147 +UFW C36 H36 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C36 H37 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C36 H38 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C37 H39 SINGLE n 1.085 0.0150 0.947 0.0147 +UFW C39 H40 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C39 H41 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C39 H42 SINGLE n 1.092 0.0100 0.972 0.0144 +UFW C40 H43 SINGLE n 1.092 0.0100 0.982 0.0158 +UFW C40 H31 SINGLE n 1.092 0.0100 0.982 0.0158 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UFW C19 C20 C22 117.633 1.50 +UFW C19 C20 C21 121.753 1.50 +UFW C22 C20 C21 120.614 1.50 +UFW C20 C21 H1 109.536 1.50 +UFW C20 C21 H2 109.536 1.50 +UFW C20 C21 H3 109.536 1.50 +UFW H1 C21 H2 109.334 1.91 +UFW H1 C21 H3 109.334 1.91 +UFW H2 C21 H3 109.334 1.91 +UFW C09 C10 C11 114.367 3.00 +UFW C09 C10 H4 108.636 1.50 +UFW C09 C10 H5 108.636 1.50 +UFW C11 C10 H4 108.645 1.50 +UFW C11 C10 H5 108.645 1.50 +UFW H4 C10 H5 107.591 1.50 +UFW C10 C11 C12 112.579 3.00 +UFW C10 C11 H6 109.093 1.50 +UFW C10 C11 H7 109.093 1.50 +UFW C12 C11 H6 108.661 1.50 +UFW C12 C11 H7 108.661 1.50 +UFW H6 C11 H7 107.572 1.94 +UFW C11 C12 C13 113.986 3.00 +UFW C11 C12 H8 108.606 1.80 +UFW C11 C12 H9 108.606 1.80 +UFW C13 C12 H8 108.843 1.50 +UFW C13 C12 H9 108.843 1.50 +UFW H8 C12 H9 107.566 1.82 +UFW C12 C13 C14 112.779 1.69 +UFW C12 C13 H10 108.951 1.50 +UFW C12 C13 H11 108.951 1.50 +UFW C14 C13 H10 108.933 1.50 +UFW C14 C13 H11 108.933 1.50 +UFW H10 C13 H11 107.827 1.56 +UFW O41 C14 C13 121.553 1.50 +UFW O41 C14 N15 122.417 1.50 +UFW C13 C14 N15 116.031 2.17 +UFW C17 C16 N15 111.439 3.00 +UFW C17 C16 H12 108.985 1.50 +UFW C17 C16 H13 108.985 1.50 +UFW N15 C16 H12 109.080 1.50 +UFW N15 C16 H13 109.080 1.50 +UFW H12 C16 H13 108.189 1.50 +UFW C23 C22 C20 122.123 1.50 +UFW C23 C22 H14 118.923 1.50 +UFW C20 C22 H14 118.954 1.50 +UFW C40 C17 N18 102.532 3.00 +UFW C40 C17 C16 113.530 3.00 +UFW C40 C17 H15 108.232 3.00 +UFW N18 C17 C16 110.546 3.00 +UFW N18 C17 H15 109.715 1.60 +UFW C16 C17 H15 109.167 1.65 +UFW C26 C19 N18 118.809 1.50 +UFW C26 C19 C20 122.381 1.50 +UFW N18 C19 C20 118.809 1.50 +UFW N08 C02 O01 125.896 1.55 +UFW N08 C02 N03 108.208 1.50 +UFW O01 C02 N03 125.896 1.55 +UFW C02 N03 C04 113.758 1.58 +UFW C02 N03 H16 121.984 3.00 +UFW C04 N03 H16 124.258 3.00 +UFW C05 C04 N03 102.833 1.50 +UFW C05 C04 C09 108.461 1.50 +UFW C05 C04 H17 110.728 1.50 +UFW N03 C04 C09 114.000 3.00 +UFW N03 C04 H17 110.185 1.50 +UFW C09 C04 H17 110.742 1.50 +UFW N08 C05 C06 114.000 3.00 +UFW N08 C05 C04 102.833 1.50 +UFW N08 C05 H18 110.185 1.50 +UFW C06 C05 C04 108.476 3.00 +UFW C06 C05 H18 110.608 1.50 +UFW C04 C05 H18 110.728 1.50 +UFW C05 C06 S07 106.405 3.00 +UFW C05 C06 H19 110.391 1.50 +UFW C05 C06 H20 110.391 1.50 +UFW S07 C06 H19 110.460 1.50 +UFW S07 C06 H20 110.460 1.50 +UFW H19 C06 H20 108.555 1.50 +UFW C06 S07 C09 89.912 3.00 +UFW C05 N08 C02 113.758 1.58 +UFW C05 N08 H21 124.258 3.00 +UFW C02 N08 H21 121.984 3.00 +UFW C04 C09 S07 104.439 3.00 +UFW C04 C09 C10 115.638 3.00 +UFW C04 C09 H22 108.008 1.50 +UFW S07 C09 C10 112.468 3.00 +UFW S07 C09 H22 107.905 1.50 +UFW C10 C09 H22 107.958 1.50 +UFW C14 N15 C16 123.208 3.00 +UFW C14 N15 H23 118.400 1.50 +UFW C16 N15 H23 118.391 3.00 +UFW C17 N18 C19 121.912 3.00 +UFW C17 N18 C28 114.130 1.50 +UFW C19 N18 C28 123.959 1.50 +UFW C25 C23 C24 120.947 1.50 +UFW C25 C23 C22 118.107 1.50 +UFW C24 C23 C22 120.947 1.50 +UFW C23 C24 H24 109.565 1.50 +UFW C23 C24 H25 109.565 1.50 +UFW C23 C24 H26 109.565 1.50 +UFW H24 C24 H25 109.334 1.91 +UFW H24 C24 H26 109.334 1.91 +UFW H25 C24 H26 109.334 1.91 +UFW C26 C25 C23 122.123 1.50 +UFW C26 C25 H27 118.954 1.50 +UFW C23 C25 H27 118.923 1.50 +UFW C27 C26 C25 120.614 1.50 +UFW C27 C26 C19 121.753 1.50 +UFW C25 C26 C19 117.633 1.50 +UFW C26 C27 H28 109.536 1.50 +UFW C26 C27 H29 109.536 1.50 +UFW C26 C27 H30 109.536 1.50 +UFW H28 C27 H29 109.334 1.91 +UFW H28 C27 H30 109.334 1.91 +UFW H29 C27 H30 109.334 1.91 +UFW N30 C28 N18 104.901 1.50 +UFW C31 N30 C40 120.295 3.00 +UFW C31 N30 C28 124.751 1.50 +UFW C40 N30 C28 114.954 1.50 +UFW C38 C31 N30 118.809 1.50 +UFW C38 C31 C32 122.381 1.50 +UFW N30 C31 C32 118.809 1.50 +UFW C31 C32 C34 117.633 1.50 +UFW C31 C32 C33 121.753 1.50 +UFW C34 C32 C33 120.614 1.50 +UFW C32 C33 H32 109.536 1.50 +UFW C32 C33 H33 109.536 1.50 +UFW C32 C33 H34 109.536 1.50 +UFW H32 C33 H33 109.334 1.91 +UFW H32 C33 H34 109.334 1.91 +UFW H33 C33 H34 109.334 1.91 +UFW C35 C34 C32 122.123 1.50 +UFW C35 C34 H35 118.923 1.50 +UFW C32 C34 H35 118.954 1.50 +UFW C37 C35 C36 120.947 1.50 +UFW C37 C35 C34 118.107 1.50 +UFW C36 C35 C34 120.947 1.50 +UFW C35 C36 H36 109.565 1.50 +UFW C35 C36 H37 109.565 1.50 +UFW C35 C36 H38 109.565 1.50 +UFW H36 C36 H37 109.334 1.91 +UFW H36 C36 H38 109.334 1.91 +UFW H37 C36 H38 109.334 1.91 +UFW C38 C37 C35 122.123 1.50 +UFW C38 C37 H39 118.954 1.50 +UFW C35 C37 H39 118.923 1.50 +UFW C39 C38 C37 120.614 1.50 +UFW C39 C38 C31 121.753 1.50 +UFW C37 C38 C31 117.633 1.50 +UFW C38 C39 H40 109.536 1.50 +UFW C38 C39 H41 109.536 1.50 +UFW C38 C39 H42 109.536 1.50 +UFW H40 C39 H41 109.334 1.91 +UFW H40 C39 H42 109.334 1.91 +UFW H41 C39 H42 109.334 1.91 +UFW N30 C40 C17 102.532 3.00 +UFW N30 C40 H43 111.397 1.50 +UFW N30 C40 H31 111.397 1.50 +UFW C17 C40 H43 110.698 1.50 +UFW C17 C40 H31 110.698 1.50 +UFW H43 C40 H31 109.038 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +UFW sp2_sp3_61 C19 C20 C21 H1 150.000 20.0 6 +UFW const_sp2_sp2_5 C26 C19 C20 C22 0.000 0.0 1 +UFW const_sp2_sp2_8 N18 C19 C20 C21 0.000 0.0 1 +UFW const_61 C19 C20 C22 C23 0.000 0.0 1 +UFW const_64 C21 C20 C22 H14 0.000 0.0 1 +UFW sp2_sp2_57 C26 C19 N18 C17 180.000 5.0 2 +UFW sp2_sp2_60 C20 C19 N18 C28 180.000 5.0 2 +UFW const_sp2_sp2_9 C20 C19 C26 C25 0.000 0.0 1 +UFW const_12 N18 C19 C26 C27 0.000 0.0 1 +UFW sp2_sp2_45 N08 C02 N03 C04 0.000 5.0 1 +UFW sp2_sp2_48 O01 C02 N03 H16 0.000 5.0 1 +UFW sp2_sp2_1 N03 C02 N08 C05 0.000 5.0 1 +UFW sp2_sp2_4 O01 C02 N08 H21 0.000 5.0 1 +UFW sp2_sp3_7 C02 N03 C04 C05 0.000 20.0 6 +UFW sp3_sp3_1 N03 C04 C05 N08 60.000 10.0 3 +UFW sp3_sp3_35 C05 C04 C09 C10 -60.000 10.0 3 +UFW sp3_sp3_13 N08 C05 C06 S07 180.000 10.0 3 +UFW sp2_sp3_2 C02 N08 C05 C06 120.000 20.0 6 +UFW sp3_sp3_19 C05 C06 S07 C09 60.000 10.0 3 +UFW sp3_sp3_23 C10 C09 S07 C06 180.000 10.0 3 +UFW other_tor_3 N30 C28 N18 C17 0.000 20.0 1 +UFW sp2_sp3_37 C25 C23 C24 H24 150.000 20.0 6 +UFW const_17 C22 C23 C25 C26 0.000 0.0 1 +UFW const_20 C24 C23 C25 H27 0.000 0.0 1 +UFW const_13 C23 C25 C26 C19 0.000 0.0 1 +UFW const_16 H27 C25 C26 C27 0.000 0.0 1 +UFW sp2_sp3_25 C25 C26 C27 H28 150.000 20.0 6 +UFW other_tor_2 N18 C28 N30 C31 180.000 20.0 1 +UFW sp2_sp2_49 C38 C31 N30 C40 180.000 5.0 2 +UFW sp2_sp2_52 C32 C31 N30 C28 180.000 5.0 2 +UFW sp2_sp3_16 C31 N30 C40 C17 180.000 20.0 6 +UFW const_53 C38 C31 C32 C34 0.000 0.0 1 +UFW const_56 N30 C31 C32 C33 0.000 0.0 1 +UFW const_25 C32 C31 C38 C37 0.000 0.0 1 +UFW const_28 N30 C31 C38 C39 0.000 0.0 1 +UFW sp3_sp3_43 C04 C09 C10 C11 180.000 10.0 3 +UFW sp3_sp3_52 C09 C10 C11 C12 180.000 10.0 3 +UFW sp2_sp3_49 C31 C32 C33 H32 150.000 20.0 6 +UFW const_41 C31 C32 C34 C35 0.000 0.0 1 +UFW const_44 C33 C32 C34 H35 0.000 0.0 1 +UFW const_37 C32 C34 C35 C37 0.000 0.0 1 +UFW const_40 H35 C34 C35 C36 0.000 0.0 1 +UFW sp2_sp3_31 C37 C35 C36 H36 150.000 20.0 6 +UFW const_33 C34 C35 C37 C38 0.000 0.0 1 +UFW const_36 C36 C35 C37 H39 0.000 0.0 1 +UFW const_29 C35 C37 C38 C31 0.000 0.0 1 +UFW const_32 H39 C37 C38 C39 0.000 0.0 1 +UFW sp2_sp3_19 C37 C38 C39 H40 150.000 20.0 6 +UFW sp3_sp3_61 C10 C11 C12 C13 180.000 10.0 3 +UFW sp3_sp3_79 C11 C12 C13 C14 180.000 10.0 3 +UFW sp2_sp3_56 O41 C14 C13 C12 120.000 20.0 6 +UFW sp2_sp2_65 C13 C14 N15 C16 180.000 5.0 2 +UFW sp2_sp2_68 O41 C14 N15 H23 180.000 5.0 2 +UFW sp2_sp3_68 C14 N15 C16 C17 120.000 20.0 6 +UFW sp3_sp3_70 N15 C16 C17 C40 180.000 10.0 3 +UFW const_21 C20 C22 C23 C25 0.000 0.0 1 +UFW const_24 H14 C22 C23 C24 0.000 0.0 1 +UFW sp2_sp3_47 C19 N18 C17 C16 -60.000 20.0 6 +UFW sp3_sp3_28 C16 C17 C40 N30 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +UFW chir_1 C17 N18 C40 C16 positive +UFW chir_2 C04 N03 C09 C05 positive +UFW chir_3 C05 N08 C06 C04 negative +UFW chir_4 C09 S07 C04 C10 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +UFW plan-1 C19 0.020 +UFW plan-1 C20 0.020 +UFW plan-1 C21 0.020 +UFW plan-1 C22 0.020 +UFW plan-1 C23 0.020 +UFW plan-1 C24 0.020 +UFW plan-1 C25 0.020 +UFW plan-1 C26 0.020 +UFW plan-1 C27 0.020 +UFW plan-1 H14 0.020 +UFW plan-1 H27 0.020 +UFW plan-1 N18 0.020 +UFW plan-2 C31 0.020 +UFW plan-2 C32 0.020 +UFW plan-2 C33 0.020 +UFW plan-2 C34 0.020 +UFW plan-2 C35 0.020 +UFW plan-2 C36 0.020 +UFW plan-2 C37 0.020 +UFW plan-2 C38 0.020 +UFW plan-2 C39 0.020 +UFW plan-2 H35 0.020 +UFW plan-2 H39 0.020 +UFW plan-2 N30 0.020 +UFW plan-3 C13 0.020 +UFW plan-3 C14 0.020 +UFW plan-3 N15 0.020 +UFW plan-3 O41 0.020 +UFW plan-4 C02 0.020 +UFW plan-4 N03 0.020 +UFW plan-4 N08 0.020 +UFW plan-4 O01 0.020 +UFW plan-5 C02 0.020 +UFW plan-5 C04 0.020 +UFW plan-5 H16 0.020 +UFW plan-5 N03 0.020 +UFW plan-6 C02 0.020 +UFW plan-6 C05 0.020 +UFW plan-6 H21 0.020 +UFW plan-6 N08 0.020 +UFW plan-7 C14 0.020 +UFW plan-7 C16 0.020 +UFW plan-7 H23 0.020 +UFW plan-7 N15 0.020 +UFW plan-8 C17 0.020 +UFW plan-8 C19 0.020 +UFW plan-8 C28 0.020 +UFW plan-8 N18 0.020 +UFW plan-9 C28 0.020 +UFW plan-9 C31 0.020 +UFW plan-9 C40 0.020 +UFW plan-9 N30 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UFW ring-1 C20 YES +UFW ring-1 C22 YES +UFW ring-1 C19 YES +UFW ring-1 C23 YES +UFW ring-1 C25 YES +UFW ring-1 C26 YES +UFW ring-2 C02 NO +UFW ring-2 N03 NO +UFW ring-2 C04 NO +UFW ring-2 C05 NO +UFW ring-2 N08 NO +UFW ring-3 C04 NO +UFW ring-3 C05 NO +UFW ring-3 C06 NO +UFW ring-3 S07 NO +UFW ring-3 C09 NO +UFW ring-4 C17 NO +UFW ring-4 N18 NO +UFW ring-4 C28 NO +UFW ring-4 N30 NO +UFW ring-4 C40 NO +UFW ring-5 C31 YES +UFW ring-5 C32 YES +UFW ring-5 C34 YES +UFW ring-5 C35 YES +UFW ring-5 C37 YES +UFW ring-5 C38 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFW acedrg 290 "dictionary generator" +UFW acedrg_database 12 "data source" +UFW rdkit 2019.09.1 "Chemoinformatics tool" +UFW servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +UFW servalcat 0.4.62 'optimization tool' diff --git a/u/UJI.cif b/u/UJI.cif new file mode 100644 index 0000000000..ef43bbcbfe --- /dev/null +++ b/u/UJI.cif @@ -0,0 +1,99 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UJI UJI tetrakis(oxidanyl)antimony NON-POLYMER 8 4 . + +data_comp_UJI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UJI SB02 SB02 SB SB 4.00 79.320 -13.159 12.123 +UJI O01 O01 O O -1 80.849 -14.507 12.625 +UJI O03 O03 O O -1 78.656 -11.752 13.534 +UJI O04 O04 O O -1 78.454 -13.217 10.211 +UJI O05 O05 O O -1 80.754 -11.789 11.433 +UJI H1 H1 H H 0 80.500 -15.250 12.902 +UJI H2 H2 H H 0 77.790 -11.740 13.545 +UJI H3 H3 H H 0 77.591 -13.214 10.284 +UJI H4 H4 H H 0 80.355 -11.103 11.086 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UJI O01 O(H) +UJI O03 O(H) +UJI O04 O(H) +UJI O05 O(H) +UJI H1 H(O) +UJI H2 H(O) +UJI H3 H(O) +UJI H4 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UJI O01 SB02 SING n 2.1 0.05 2.1 0.05 +UJI SB02 O03 SING n 2.1 0.05 2.1 0.05 +UJI SB02 O04 SING n 2.1 0.05 2.1 0.05 +UJI SB02 O05 SING n 2.1 0.05 2.1 0.05 +UJI O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +UJI O03 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +UJI O04 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +UJI O05 H4 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UJI SB02 O01 H1 109.47 5.0 +UJI SB02 O03 H2 109.47 5.0 +UJI SB02 O04 H3 109.47 5.0 +UJI SB02 O05 H4 109.47 5.0 +UJI O03 SB02 O04 119.999 5.0 +UJI O03 SB02 O05 90.0 5.0 +UJI O03 SB02 O01 120.001 5.0 +UJI O04 SB02 O05 90.0 5.0 +UJI O04 SB02 O01 120.001 5.0 +UJI O05 SB02 O01 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UJI acedrg 290 "dictionary generator" +UJI acedrg_database 12 "data source" +UJI rdkit 2019.09.1 "Chemoinformatics tool" +UJI servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +UJI servalcat 0.4.62 'optimization tool' diff --git a/u/USN.cif b/u/USN.cif new file mode 100644 index 0000000000..5d0304152c --- /dev/null +++ b/u/USN.cif @@ -0,0 +1,855 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +USN USN "Dimethylated-F430 cofactor" NON-POLYMER 113 63 . + +data_comp_USN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +USN NI NI NI NI 1.00 -3.156 -2.053 59.677 +USN NB NB N NRD5 0 -1.041 -2.019 59.867 +USN ND ND N NRD5 0 -5.252 -2.106 59.700 +USN C1 C1 C CH3 0 -9.166 1.841 59.986 +USN C1A C1A C CR5 0 -4.012 -4.142 57.641 +USN C1B C1B C CT 0 0.024 -2.780 59.176 +USN C1C C1C C CR5 0 -2.308 0.236 61.422 +USN C1D C1D C CR56 0 -6.114 -1.249 60.102 +USN C2 C2 C CH3 0 -7.670 -2.400 61.648 +USN C2A C2A C CT 0 -3.708 -5.389 56.773 +USN C2B C2B C CT 0 1.279 -2.668 60.130 +USN C2C C2C C CH1 0 -2.720 1.541 62.080 +USN C2D C2D C CT 0 -7.550 -1.786 60.226 +USN C3A C3A C CH1 0 -2.262 -5.750 57.408 +USN C3B C3B C CH1 0 0.584 -2.333 61.503 +USN C3C C3C C CH1 0 -4.263 1.354 62.126 +USN C3D C3D C CH1 0 -7.451 -2.800 59.017 +USN C4A C4A C CH1 0 -1.816 -4.340 57.892 +USN C4B C4B C CR5 0 -0.591 -1.515 60.979 +USN C4C C4C C CR5 0 -4.467 0.358 61.006 +USN C4D C4D C CH1 0 -5.953 -3.160 58.935 +USN C5A C5A C CH2 0 -3.653 -4.997 55.252 +USN C5C C5C C CH2 0 -2.182 2.754 61.305 +USN C5D C5D C CH2 0 -8.618 -0.650 60.035 +USN C6A C6A C C 0 -3.031 -5.953 54.241 +USN C6B C6B C CR5 0 1.621 -1.447 58.070 +USN C6C C6C C C 0 -2.237 4.056 62.084 +USN C6D C6D C CH1 0 -8.195 0.758 60.469 +USN C7D C7D C CR6 0 -6.734 1.017 60.078 +USN C8B C8B C CH2 0 2.055 -1.487 59.504 +USN C8C C8C C CH2 0 -4.871 0.888 63.468 +USN C9A C9A C CH3 0 -4.862 -6.400 57.001 +USN C9B C9B C CH3 0 2.236 -3.890 60.184 +USN C9C C9C C CH2 0 -5.299 2.005 64.421 +USN C9D C9D C CH2 0 -8.385 -4.025 58.911 +USN CAA CAA C CH2 0 -2.095 -6.949 58.362 +USN CAB CAB C CH2 0 0.041 -3.388 62.521 +USN CAC CAC C C 0 -5.717 1.508 65.793 +USN CAD CAD C C 0 -9.853 -3.688 58.722 +USN CBA CBA C CH2 0 -1.803 -8.304 57.708 +USN CBB CBB C CH2 0 -0.033 -2.950 63.987 +USN CCA CCA C C 0 -1.958 -9.481 58.655 +USN CCB CCB C C 0 -0.662 -3.984 64.904 +USN CHA CHA C CH2 0 -5.231 -3.256 57.589 +USN CHB CHB C CH2 0 -0.610 -4.157 58.864 +USN CHC CHC C C1 0 -1.094 -0.395 61.630 +USN CHD CHD C CR6 0 -5.774 0.048 60.391 +USN N5B N5B N NH1 0 0.458 -2.091 57.951 +USN N8A N8A N NH2 0 -2.284 -5.449 53.259 +USN NA NA N NRD5 0 -3.080 -3.872 58.476 +USN NC NC N NRD5 -1 -3.291 -0.224 60.614 +USN O7A O7A O O 0 -3.222 -7.172 54.325 +USN O7B O7B O O 0 2.208 -0.885 57.139 +USN O7C O7C O OC -1 -1.223 4.366 62.744 +USN O8C O8C O O 0 -3.292 4.720 62.006 +USN O8D O8D O O 0 -6.406 2.047 59.500 +USN OBC OBC O OC -1 -6.916 1.206 65.969 +USN OBD OBD O OC -1 -10.552 -3.588 59.752 +USN OCC OCC O O 0 -4.840 1.426 66.679 +USN OCD OCD O O 0 -10.252 -3.536 57.548 +USN ODA ODA O OC -1 -3.003 -10.160 58.582 +USN ODB ODB O OC -1 -1.898 -3.943 65.074 +USN OEA OEA O O 0 -1.032 -9.714 59.462 +USN OEB OEB O O 0 0.089 -4.824 65.443 +USN H1 H1 H H 0 -8.876 2.708 60.316 +USN H2 H2 H H 0 -10.060 1.654 60.321 +USN H3 H3 H H 0 -9.181 1.857 59.013 +USN H5 H5 H H 0 -7.599 -1.697 62.318 +USN H4 H4 H H 0 -6.962 -3.049 61.793 +USN H6 H6 H H 0 -8.531 -2.842 61.742 +USN H11 H11 H H 0 -2.345 1.593 62.996 +USN H31 H31 H H 0 -1.650 -5.931 56.650 +USN H35 H35 H H 0 1.199 -1.736 62.002 +USN H47 H47 H H 0 -4.710 2.198 61.847 +USN H48 H48 H H 0 -7.652 -2.282 58.197 +USN H49 H49 H H 0 -1.584 -3.788 57.105 +USN H50 H50 H H 0 -5.830 -4.015 59.419 +USN H7 H7 H H 0 -4.559 -4.811 54.955 +USN H8 H8 H H 0 -3.173 -4.156 55.189 +USN H9 H9 H H 0 -2.697 2.859 60.476 +USN H10 H10 H H 0 -1.250 2.578 61.054 +USN H12 H12 H H 0 -9.428 -0.890 60.533 +USN H51 H51 H H 0 -8.871 -0.611 59.089 +USN H13 H13 H H 0 -8.231 0.779 61.448 +USN H14 H14 H H 0 1.838 -0.640 59.948 +USN H15 H15 H H 0 3.025 -1.624 59.564 +USN H16 H16 H H 0 -4.215 0.316 63.933 +USN H17 H17 H H 0 -5.659 0.329 63.276 +USN H18 H18 H H 0 -5.020 -6.510 57.958 +USN H19 H19 H H 0 -4.621 -7.262 56.614 +USN H20 H20 H H 0 -5.682 -6.076 56.578 +USN H21 H21 H H 0 2.973 -3.709 60.789 +USN H22 H22 H H 0 2.586 -4.082 59.298 +USN H23 H23 H H 0 1.769 -4.679 60.497 +USN H24 H24 H H 0 -6.051 2.494 64.022 +USN H25 H25 H H 0 -4.558 2.640 64.531 +USN H26 H26 H H 0 -8.099 -4.571 58.154 +USN H27 H27 H H 0 -8.290 -4.568 59.715 +USN H28 H28 H H 0 -2.905 -7.033 58.909 +USN H29 H29 H H 0 -1.359 -6.763 58.982 +USN H30 H30 H H 0 0.604 -4.192 62.478 +USN H52 H52 H H 0 -0.866 -3.661 62.234 +USN H32 H32 H H 0 -0.885 -8.298 57.363 +USN H33 H33 H H 0 -2.407 -8.434 56.945 +USN H34 H34 H H 0 -0.553 -2.120 64.048 +USN H53 H53 H H 0 0.874 -2.756 64.307 +USN H36 H36 H H 0 -5.856 -3.596 56.915 +USN H54 H54 H H 0 -4.964 -2.356 57.304 +USN H37 H37 H H 0 0.110 -4.727 58.524 +USN H55 H55 H H 0 -0.868 -4.541 59.729 +USN H38 H38 H H 0 -0.553 -0.036 62.319 +USN H39 H39 H H 0 0.016 -2.102 57.211 +USN H40 H40 H H 0 -1.913 -5.991 52.662 +USN H41 H41 H H 0 -2.149 -4.572 53.191 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +USN NB N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +USN ND N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH){1|H<1>,2|C<3>,3|C<4>} +USN C1 C(C[6]C[6]2H)(H)3 +USN C1A C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]HH){2|C<4>,2|H<1>} +USN C1B C[5,5](C[5,5]C[5]2C)(N[5]C[5]H)(N[5]C[5])(CC[5]HH){1|C<3>,1|C<4>,1|O<1>,3|H<1>} +USN C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} +USN C1D C[5,6](C[5,6]C[5]C[6]C)(C[6]C[5]C[6])(N[5]C[5]){1|N<2>,1|O<1>,4|C<4>,4|H<1>} +USN C2 C(C[5,6]C[5,6]C[5]C[6])(H)3 +USN C2A C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>} +USN C2B C[5,5](C[5,5]N[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)(CH3){1|C<3>,1|H<1>,1|O<1>} +USN C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +USN C2D C[5,6](C[5,6]C[6]N[5])(C[5]C[5]CH)(C[6]C[6]HH)(CH3){2|C<3>,2|C<4>,2|H<1>} +USN C3A C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<4>} +USN C3B C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +USN C3C C[5](C[5]C[6]N[5])(C[5]C[5]CH)(CCHH)(H){3|C<3>} +USN C3D C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>} +USN C4A C[5](C[5]C[5]CH)(CC[5,5]HH)(N[5]C[5])(H){3|C<4>} +USN C4B C[5](C[5]C[5,5]CH)(N[5]C[5,5])(CC[5]H){1|N<3>,3|C<4>} +USN C4C C[5](C[6]C[5,6]C[6])(C[5]C[5]CH)(N[5]C[5]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,3|C<4>} +USN C4D C[5](C[5]C[5,6]CH)(N[5]C[5,6])(CC[5]HH)(H){1|C<3>,2|C<4>} +USN C5A C(C[5]C[5]2C)(CNO)(H)2 +USN C5C C(C[5]C[5]2H)(COO)(H)2 +USN C5D C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]CH)(H)2{1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>} +USN C6A C(CC[5]HH)(NHH)(O) +USN C6B C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|N<2>,3|C<4>} +USN C6C C(CC[5]HH)(O)2 +USN C6D C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CH3)(H){2|C<3>,2|C<4>} +USN C7D C[6](C[6]C[5,6]C[5])(C[6]C[6]CH)(O){2|C<4>,2|H<1>,2|N<2>} +USN C8B C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]O)(H)2{1|C<3>,1|N<2>,2|C<4>,2|H<1>} +USN C8C C(C[5]C[5]2H)(CCHH)(H)2 +USN C9A C(C[5]C[5]2C)(H)3 +USN C9B C(C[5,5]C[5,5]C[5]2)(H)3 +USN C9C C(CC[5]HH)(COO)(H)2 +USN C9D C(C[5]C[5,6]C[5]H)(COO)(H)2 +USN CAA C(C[5]C[5]2H)(CCHH)(H)2 +USN CAB C(C[5]C[5,5]C[5]H)(CCHH)(H)2 +USN CAC C(CCHH)(O)2 +USN CAD C(CC[5]HH)(O)2 +USN CBA C(CC[5]HH)(COO)(H)2 +USN CBB C(CC[5]HH)(COO)(H)2 +USN CCA C(CCHH)(O)2 +USN CCB C(CCHH)(O)2 +USN CHA C(C[5]C[5]N[5]H)(C[5]C[5]N[5])(H)2 +USN CHB C(C[5,5]C[5,5]N[5]2)(C[5]C[5]N[5]H)(H)2 +USN CHC C(C[5]C[5]N[5])2(H) +USN CHD C[6](C[5,6]C[5,6]N[5])(C[5]C[5]N[5])(C[6]C[6]O){1|C<3>,2|H<1>,7|C<4>} +USN N5B N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]O)(H){1|C<3>,2|C<4>,2|H<1>} +USN N8A N(CCO)(H)2 +USN NA N[5](C[5]C[5]CH)(C[5]C[5]C){1|H<1>,3|C<4>} +USN NC N[5](C[5]C[5]C[6])(C[5]C[5]C){2|C<3>,2|C<4>,2|H<1>} +USN O7A O(CCN) +USN O7B O(C[5]C[5]N[5]) +USN O7C O(CCO) +USN O8C O(CCO) +USN O8D O(C[6]C[6]2) +USN OBC O(CCO) +USN OBD O(CCO) +USN OCC O(CCO) +USN OCD O(CCO) +USN ODA O(CCO) +USN ODB O(CCO) +USN OEA O(CCO) +USN OEB O(CCO) +USN H1 H(CC[6]HH) +USN H2 H(CC[6]HH) +USN H3 H(CC[6]HH) +USN H5 H(CC[5,6]HH) +USN H4 H(CC[5,6]HH) +USN H6 H(CC[5,6]HH) +USN H11 H(C[5]C[5]2C) +USN H31 H(C[5]C[5]2C) +USN H35 H(C[5]C[5,5]C[5]C) +USN H47 H(C[5]C[5]2C) +USN H48 H(C[5]C[5,6]C[5]C) +USN H49 H(C[5]C[5]N[5]C) +USN H50 H(C[5]C[5]N[5]C) +USN H7 H(CC[5]CH) +USN H8 H(CC[5]CH) +USN H9 H(CC[5]CH) +USN H10 H(CC[5]CH) +USN H12 H(C[6]C[5,6]C[6]H) +USN H51 H(C[6]C[5,6]C[6]H) +USN H13 H(C[6]C[6]2C) +USN H14 H(C[5]C[5,5]C[5]H) +USN H15 H(C[5]C[5,5]C[5]H) +USN H16 H(CC[5]CH) +USN H17 H(CC[5]CH) +USN H18 H(CC[5]HH) +USN H19 H(CC[5]HH) +USN H20 H(CC[5]HH) +USN H21 H(CC[5,5]HH) +USN H22 H(CC[5,5]HH) +USN H23 H(CC[5,5]HH) +USN H24 H(CCCH) +USN H25 H(CCCH) +USN H26 H(CC[5]CH) +USN H27 H(CC[5]CH) +USN H28 H(CC[5]CH) +USN H29 H(CC[5]CH) +USN H30 H(CC[5]CH) +USN H52 H(CC[5]CH) +USN H32 H(CCCH) +USN H33 H(CCCH) +USN H34 H(CCCH) +USN H53 H(CCCH) +USN H36 H(CC[5]2H) +USN H54 H(CC[5]2H) +USN H37 H(CC[5,5]C[5]H) +USN H55 H(CC[5,5]C[5]H) +USN H38 H(CC[5]2) +USN H39 H(N[5]C[5,5]C[5]) +USN H40 H(NCH) +USN H41 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +USN NA NI SING n 2.08 0.09 2.08 0.09 +USN NI ND SING n 2.08 0.09 2.08 0.09 +USN NI NB SING n 2.08 0.09 2.08 0.09 +USN NI NC SING n 2.08 0.09 2.08 0.09 +USN C6A N8A SINGLE n 1.329 0.0100 1.329 0.0100 +USN C5A C6A SINGLE n 1.516 0.0100 1.516 0.0100 +USN C6A O7A DOUBLE n 1.236 0.0100 1.236 0.0100 +USN C2A C5A SINGLE n 1.547 0.0134 1.547 0.0134 +USN C6B O7B DOUBLE n 1.236 0.0100 1.236 0.0100 +USN C2A C9A SINGLE n 1.538 0.0100 1.538 0.0100 +USN C1A C2A SINGLE n 1.521 0.0180 1.521 0.0180 +USN C2A C3A SINGLE n 1.556 0.0187 1.556 0.0187 +USN C1A CHA SINGLE n 1.490 0.0157 1.490 0.0157 +USN C4D CHA SINGLE n 1.516 0.0172 1.516 0.0172 +USN C1A NA DOUBLE n 1.271 0.0134 1.271 0.0134 +USN C3A C4A SINGLE n 1.533 0.0142 1.533 0.0142 +USN C3A CAA SINGLE n 1.525 0.0100 1.525 0.0100 +USN CAD OCD DOUBLE n 1.249 0.0161 1.249 0.0161 +USN C6B N5B SINGLE n 1.335 0.0103 1.335 0.0103 +USN C1B N5B SINGLE n 1.458 0.0167 1.458 0.0167 +USN C6B C8B SINGLE n 1.503 0.0135 1.503 0.0135 +USN C4A NA SINGLE n 1.473 0.0164 1.473 0.0164 +USN C4A CHB SINGLE n 1.535 0.0179 1.535 0.0179 +USN C9D CAD SINGLE n 1.518 0.0135 1.518 0.0135 +USN CAD OBD SINGLE n 1.249 0.0161 1.249 0.0161 +USN C3D C9D SINGLE n 1.525 0.0150 1.525 0.0150 +USN C3D C4D SINGLE n 1.532 0.0123 1.532 0.0123 +USN C2D C3D SINGLE n 1.558 0.0134 1.558 0.0134 +USN ND C4D SINGLE n 1.479 0.0100 1.479 0.0100 +USN CAA CBA SINGLE n 1.521 0.0187 1.521 0.0187 +USN CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 +USN C1B CHB SINGLE n 1.535 0.0107 1.535 0.0107 +USN NB C1B SINGLE n 1.473 0.0121 1.473 0.0121 +USN C1B C2B SINGLE n 1.568 0.0100 1.568 0.0100 +USN C2B C8B SINGLE n 1.536 0.0100 1.536 0.0100 +USN ND C1D DOUBLE n 1.278 0.0103 1.278 0.0103 +USN NB C4B DOUBLE n 1.294 0.0168 1.294 0.0168 +USN C2D C5D SINGLE n 1.538 0.0153 1.538 0.0153 +USN C1D C2D SINGLE n 1.517 0.0186 1.517 0.0186 +USN C2 C2D SINGLE n 1.540 0.0105 1.540 0.0105 +USN C5D C6D SINGLE n 1.524 0.0100 1.524 0.0100 +USN CCA OEA DOUBLE n 1.249 0.0161 1.249 0.0161 +USN CCA ODA SINGLE n 1.249 0.0161 1.249 0.0161 +USN C1D CHD SINGLE n 1.348 0.0200 1.348 0.0200 +USN C2B C9B SINGLE n 1.531 0.0129 1.531 0.0129 +USN C2B C3B SINGLE n 1.562 0.0104 1.562 0.0104 +USN C7D CHD SINGLE n 1.385 0.0200 1.385 0.0200 +USN C4C CHD DOUBLE n 1.459 0.0200 1.459 0.0200 +USN C4C NC SINGLE n 1.366 0.0100 1.366 0.0100 +USN C1C NC SINGLE n 1.355 0.0191 1.355 0.0191 +USN C3B C4B SINGLE n 1.518 0.0114 1.518 0.0114 +USN C4B CHC SINGLE n 1.369 0.0200 1.369 0.0200 +USN C1 C6D SINGLE n 1.527 0.0100 1.527 0.0100 +USN C6D C7D SINGLE n 1.522 0.0131 1.522 0.0131 +USN C7D O8D DOUBLE n 1.223 0.0115 1.223 0.0115 +USN C3C C4C SINGLE n 1.508 0.0102 1.508 0.0102 +USN C3B CAB SINGLE n 1.533 0.0158 1.533 0.0158 +USN C1C CHC DOUBLE n 1.369 0.0200 1.369 0.0200 +USN C1C C2C SINGLE n 1.518 0.0114 1.518 0.0114 +USN C2C C5C SINGLE n 1.524 0.0163 1.524 0.0163 +USN C5C C6C SINGLE n 1.518 0.0135 1.518 0.0135 +USN C2C C3C SINGLE n 1.541 0.0154 1.541 0.0154 +USN C3C C8C SINGLE n 1.529 0.0151 1.529 0.0151 +USN CAB CBB SINGLE n 1.529 0.0107 1.529 0.0107 +USN C6C O8C DOUBLE n 1.249 0.0161 1.249 0.0161 +USN C6C O7C SINGLE n 1.249 0.0161 1.249 0.0161 +USN C8C C9C SINGLE n 1.526 0.0118 1.526 0.0118 +USN CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 +USN CCB OEB DOUBLE n 1.249 0.0161 1.249 0.0161 +USN CCB ODB SINGLE n 1.249 0.0161 1.249 0.0161 +USN C9C CAC SINGLE n 1.518 0.0135 1.518 0.0135 +USN CAC OCC DOUBLE n 1.249 0.0161 1.249 0.0161 +USN CAC OBC SINGLE n 1.249 0.0161 1.249 0.0161 +USN C1 H1 SINGLE n 1.092 0.0100 0.972 0.0150 +USN C1 H2 SINGLE n 1.092 0.0100 0.972 0.0150 +USN C1 H3 SINGLE n 1.092 0.0100 0.972 0.0150 +USN C2 H5 SINGLE n 1.092 0.0100 0.972 0.0188 +USN C2 H4 SINGLE n 1.092 0.0100 0.972 0.0188 +USN C2 H6 SINGLE n 1.092 0.0100 0.972 0.0188 +USN C2C H11 SINGLE n 1.092 0.0100 0.991 0.0125 +USN C3A H31 SINGLE n 1.092 0.0100 0.991 0.0126 +USN C3B H35 SINGLE n 1.092 0.0100 0.989 0.0172 +USN C3C H47 SINGLE n 1.092 0.0100 0.994 0.0124 +USN C3D H48 SINGLE n 1.092 0.0100 0.990 0.0164 +USN C4A H49 SINGLE n 1.092 0.0100 0.988 0.0162 +USN C4D H50 SINGLE n 1.092 0.0100 0.988 0.0192 +USN C5A H7 SINGLE n 1.092 0.0100 0.970 0.0132 +USN C5A H8 SINGLE n 1.092 0.0100 0.970 0.0132 +USN C5C H9 SINGLE n 1.092 0.0100 0.981 0.0114 +USN C5C H10 SINGLE n 1.092 0.0100 0.981 0.0114 +USN C5D H12 SINGLE n 1.092 0.0100 0.980 0.0107 +USN C5D H51 SINGLE n 1.092 0.0100 0.980 0.0107 +USN C6D H13 SINGLE n 1.092 0.0100 0.980 0.0146 +USN C8B H14 SINGLE n 1.092 0.0100 0.980 0.0142 +USN C8B H15 SINGLE n 1.092 0.0100 0.980 0.0142 +USN C8C H16 SINGLE n 1.092 0.0100 0.985 0.0191 +USN C8C H17 SINGLE n 1.092 0.0100 0.985 0.0191 +USN C9A H18 SINGLE n 1.092 0.0100 0.976 0.0200 +USN C9A H19 SINGLE n 1.092 0.0100 0.976 0.0200 +USN C9A H20 SINGLE n 1.092 0.0100 0.976 0.0200 +USN C9B H21 SINGLE n 1.092 0.0100 0.970 0.0200 +USN C9B H22 SINGLE n 1.092 0.0100 0.970 0.0200 +USN C9B H23 SINGLE n 1.092 0.0100 0.970 0.0200 +USN C9C H24 SINGLE n 1.092 0.0100 0.981 0.0172 +USN C9C H25 SINGLE n 1.092 0.0100 0.981 0.0172 +USN C9D H26 SINGLE n 1.092 0.0100 0.975 0.0153 +USN C9D H27 SINGLE n 1.092 0.0100 0.975 0.0153 +USN CAA H28 SINGLE n 1.092 0.0100 0.982 0.0146 +USN CAA H29 SINGLE n 1.092 0.0100 0.982 0.0146 +USN CAB H30 SINGLE n 1.092 0.0100 0.988 0.0200 +USN CAB H52 SINGLE n 1.092 0.0100 0.988 0.0200 +USN CBA H32 SINGLE n 1.092 0.0100 0.981 0.0172 +USN CBA H33 SINGLE n 1.092 0.0100 0.981 0.0172 +USN CBB H34 SINGLE n 1.092 0.0100 0.981 0.0172 +USN CBB H53 SINGLE n 1.092 0.0100 0.981 0.0172 +USN CHA H36 SINGLE n 1.092 0.0100 0.980 0.0183 +USN CHA H54 SINGLE n 1.092 0.0100 0.980 0.0183 +USN CHB H37 SINGLE n 1.092 0.0100 0.981 0.0162 +USN CHB H55 SINGLE n 1.092 0.0100 0.981 0.0162 +USN CHC H38 SINGLE n 1.085 0.0150 0.943 0.0200 +USN N5B H39 SINGLE n 1.013 0.0120 0.862 0.0100 +USN N8A H40 SINGLE n 1.013 0.0120 0.887 0.0200 +USN N8A H41 SINGLE n 1.013 0.0120 0.887 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +USN C1B NB C4B 107.888 3.00 +USN C4D ND C1D 107.645 1.50 +USN C6D C1 H1 109.478 1.50 +USN C6D C1 H2 109.478 1.50 +USN C6D C1 H3 109.478 1.50 +USN H1 C1 H2 109.302 2.22 +USN H1 C1 H3 109.302 2.22 +USN H2 C1 H3 109.302 2.22 +USN C2A C1A CHA 122.633 3.00 +USN C2A C1A NA 114.010 2.95 +USN CHA C1A NA 123.357 3.00 +USN N5B C1B CHB 111.721 1.50 +USN N5B C1B NB 112.189 3.00 +USN N5B C1B C2B 103.112 1.50 +USN CHB C1B NB 109.318 2.92 +USN CHB C1B C2B 115.105 3.00 +USN NB C1B C2B 104.598 1.76 +USN NC C1C CHC 123.425 3.00 +USN NC C1C C2C 113.183 1.78 +USN CHC C1C C2C 123.392 3.00 +USN ND C1D C2D 114.326 2.49 +USN ND C1D CHD 124.079 3.00 +USN C2D C1D CHD 121.595 3.00 +USN C2D C2 H5 109.547 1.79 +USN C2D C2 H4 109.547 1.79 +USN C2D C2 H6 109.547 1.79 +USN H5 C2 H4 109.325 1.85 +USN H5 C2 H6 109.325 1.85 +USN H4 C2 H6 109.325 1.85 +USN C5A C2A C9A 110.778 1.50 +USN C5A C2A C1A 111.549 3.00 +USN C5A C2A C3A 111.777 3.00 +USN C9A C2A C1A 111.549 3.00 +USN C9A C2A C3A 112.967 3.00 +USN C1A C2A C3A 103.889 3.00 +USN C1B C2B C8B 104.797 3.00 +USN C1B C2B C9B 115.424 1.50 +USN C1B C2B C3B 104.207 3.00 +USN C8B C2B C9B 110.913 1.50 +USN C8B C2B C3B 116.206 3.00 +USN C9B C2B C3B 113.988 1.50 +USN C1C C2C C5C 111.549 3.00 +USN C1C C2C C3C 101.953 1.50 +USN C1C C2C H11 111.033 3.00 +USN C5C C2C C3C 113.530 3.00 +USN C5C C2C H11 108.346 3.00 +USN C3C C2C H11 109.667 3.00 +USN C3D C2D C5D 114.473 1.88 +USN C3D C2D C1D 102.121 3.00 +USN C3D C2D C2 111.553 2.86 +USN C5D C2D C1D 109.251 3.00 +USN C5D C2D C2 110.926 1.50 +USN C1D C2D C2 111.194 3.00 +USN C2A C3A C4A 104.595 3.00 +USN C2A C3A CAA 113.530 3.00 +USN C2A C3A H31 107.215 1.50 +USN C4A C3A CAA 115.458 3.00 +USN C4A C3A H31 107.700 2.40 +USN CAA C3A H31 107.860 2.04 +USN C2B C3B C4B 103.456 3.00 +USN C2B C3B CAB 114.165 3.00 +USN C2B C3B H35 108.031 2.18 +USN C4B C3B CAB 111.549 3.00 +USN C4B C3B H35 110.301 3.00 +USN CAB C3B H35 107.866 2.18 +USN C4C C3C C2C 101.706 1.50 +USN C4C C3C C8C 113.181 3.00 +USN C4C C3C H47 109.880 3.00 +USN C2C C3C C8C 114.087 3.00 +USN C2C C3C H47 109.518 3.00 +USN C8C C3C H47 109.079 1.50 +USN C9D C3D C4D 113.530 3.00 +USN C9D C3D C2D 115.715 3.00 +USN C9D C3D H48 108.224 2.51 +USN C4D C3D C2D 104.071 2.36 +USN C4D C3D H48 108.340 1.99 +USN C2D C3D H48 107.252 1.50 +USN C3A C4A NA 104.755 3.00 +USN C3A C4A CHB 113.530 3.00 +USN C3A C4A H49 110.152 2.22 +USN NA C4A CHB 110.055 3.00 +USN NA C4A H49 110.121 1.50 +USN CHB C4A H49 108.531 2.84 +USN NB C4B C3B 113.240 2.95 +USN NB C4B CHC 124.145 3.00 +USN C3B C4B CHC 122.616 3.00 +USN CHD C4C NC 124.332 3.00 +USN CHD C4C C3C 123.671 3.00 +USN NC C4C C3C 111.997 1.50 +USN CHA C4D C3D 118.538 3.00 +USN CHA C4D ND 110.055 3.00 +USN CHA C4D H50 109.175 1.50 +USN C3D C4D ND 104.755 3.00 +USN C3D C4D H50 108.931 3.00 +USN ND C4D H50 108.777 1.50 +USN C6A C5A C2A 115.438 2.39 +USN C6A C5A H7 108.462 1.50 +USN C6A C5A H8 108.462 1.50 +USN C2A C5A H7 108.418 1.50 +USN C2A C5A H8 108.418 1.50 +USN H7 C5A H8 107.490 1.50 +USN C2C C5C C6C 112.827 3.00 +USN C2C C5C H9 108.626 1.50 +USN C2C C5C H10 108.626 1.50 +USN C6C C5C H9 108.667 1.50 +USN C6C C5C H10 108.667 1.50 +USN H9 C5C H10 107.554 1.50 +USN C2D C5D C6D 111.389 3.00 +USN C2D C5D H12 109.141 1.50 +USN C2D C5D H51 109.141 1.50 +USN C6D C5D H12 108.926 1.50 +USN C6D C5D H51 108.926 1.50 +USN H12 C5D H51 107.874 1.50 +USN N8A C6A C5A 116.762 3.00 +USN N8A C6A O7A 122.063 1.50 +USN C5A C6A O7A 121.175 2.80 +USN O7B C6B N5B 124.662 1.50 +USN O7B C6B C8B 126.747 1.50 +USN N5B C6B C8B 108.591 1.50 +USN C5C C6C O8C 117.000 3.00 +USN C5C C6C O7C 117.000 3.00 +USN O8C C6C O7C 125.999 3.00 +USN C5D C6D C1 111.906 1.50 +USN C5D C6D C7D 111.110 3.00 +USN C5D C6D H13 107.272 1.50 +USN C1 C6D C7D 110.835 2.01 +USN C1 C6D H13 107.317 3.00 +USN C7D C6D H13 106.923 1.50 +USN CHD C7D C6D 120.189 3.00 +USN CHD C7D O8D 120.431 1.77 +USN C6D C7D O8D 119.380 1.53 +USN C6B C8B C2B 103.456 3.00 +USN C6B C8B H14 110.552 1.50 +USN C6B C8B H15 110.552 1.50 +USN C2B C8B H14 110.354 1.50 +USN C2B C8B H15 110.354 1.50 +USN H14 C8B H15 108.834 1.85 +USN C3C C8C C9C 114.776 1.50 +USN C3C C8C H16 108.741 1.50 +USN C3C C8C H17 108.741 1.50 +USN C9C C8C H16 108.901 1.50 +USN C9C C8C H17 108.901 1.50 +USN H16 C8C H17 107.711 1.50 +USN C2A C9A H18 109.463 1.50 +USN C2A C9A H19 109.463 1.50 +USN C2A C9A H20 109.463 1.50 +USN H18 C9A H19 109.332 1.58 +USN H18 C9A H20 109.332 1.58 +USN H19 C9A H20 109.332 1.58 +USN C2B C9B H21 109.854 1.50 +USN C2B C9B H22 109.854 1.50 +USN C2B C9B H23 109.854 1.50 +USN H21 C9B H22 109.245 3.00 +USN H21 C9B H23 109.245 3.00 +USN H22 C9B H23 109.245 3.00 +USN C8C C9C CAC 113.560 3.00 +USN C8C C9C H24 108.907 1.50 +USN C8C C9C H25 108.907 1.50 +USN CAC C9C H24 108.600 1.50 +USN CAC C9C H25 108.600 1.50 +USN H24 C9C H25 107.539 1.50 +USN CAD C9D C3D 112.827 3.00 +USN CAD C9D H26 108.667 1.50 +USN CAD C9D H27 108.667 1.50 +USN C3D C9D H26 108.631 1.50 +USN C3D C9D H27 108.631 1.50 +USN H26 C9D H27 107.733 1.50 +USN C3A CAA CBA 113.680 2.22 +USN C3A CAA H28 108.584 1.50 +USN C3A CAA H29 108.584 1.50 +USN CBA CAA H28 108.901 1.50 +USN CBA CAA H29 108.901 1.50 +USN H28 CAA H29 107.711 1.50 +USN C3B CAB CBB 113.970 3.00 +USN C3B CAB H30 108.487 1.50 +USN C3B CAB H52 108.487 1.50 +USN CBB CAB H30 108.714 1.50 +USN CBB CAB H52 108.714 1.50 +USN H30 CAB H52 107.238 1.50 +USN C9C CAC OCC 118.035 1.95 +USN C9C CAC OBC 118.035 1.95 +USN OCC CAC OBC 123.930 1.82 +USN OCD CAD C9D 117.000 3.00 +USN OCD CAD OBD 125.999 3.00 +USN C9D CAD OBD 117.000 3.00 +USN CAA CBA CCA 113.560 3.00 +USN CAA CBA H32 108.907 1.50 +USN CAA CBA H33 108.907 1.50 +USN CCA CBA H32 108.600 1.50 +USN CCA CBA H33 108.600 1.50 +USN H32 CBA H33 107.539 1.50 +USN CAB CBB CCB 113.560 3.00 +USN CAB CBB H34 108.868 1.50 +USN CAB CBB H53 108.868 1.50 +USN CCB CBB H34 108.600 1.50 +USN CCB CBB H53 108.600 1.50 +USN H34 CBB H53 107.539 1.50 +USN CBA CCA OEA 118.035 1.95 +USN CBA CCA ODA 118.035 1.95 +USN OEA CCA ODA 123.930 1.82 +USN CBB CCB OEB 118.035 1.95 +USN CBB CCB ODB 118.035 1.95 +USN OEB CCB ODB 123.930 1.82 +USN C1A CHA C4D 112.855 3.00 +USN C1A CHA H36 109.451 1.50 +USN C1A CHA H54 109.451 1.50 +USN C4D CHA H36 109.047 1.50 +USN C4D CHA H54 109.047 1.50 +USN H36 CHA H54 107.466 1.50 +USN C4A CHB C1B 119.045 3.00 +USN C4A CHB H37 109.243 1.50 +USN C4A CHB H55 109.243 1.50 +USN C1B CHB H37 108.255 1.50 +USN C1B CHB H55 108.255 1.50 +USN H37 CHB H55 107.086 1.50 +USN C4B CHC C1C 124.283 3.00 +USN C4B CHC H38 117.859 2.75 +USN C1C CHC H38 117.859 2.75 +USN C1D CHD C7D 117.702 2.75 +USN C1D CHD C4C 118.881 3.00 +USN C7D CHD C4C 123.417 3.00 +USN C6B N5B C1B 113.028 1.50 +USN C6B N5B H39 123.106 1.50 +USN C1B N5B H39 123.866 3.00 +USN C6A N8A H40 119.975 1.50 +USN C6A N8A H41 119.975 1.50 +USN H40 N8A H41 120.050 3.00 +USN C1A NA C4A 108.128 3.00 +USN C4C NC C1C 108.295 1.50 +USN ND NI NA 90.0 5.0 +USN ND NI NC 90.0 5.0 +USN ND NI NB 180.0 5.0 +USN NA NI NC 180.0 5.0 +USN NA NI NB 90.0 5.0 +USN NC NI NB 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +USN sp2_sp2_21 C3B C4B NB C1B 0.000 5.0 1 +USN sp2_sp3_12 C4B NB C1B CHB -120.000 20.0 6 +USN sp3_sp3_50 C5C C2C C3C C8C -60.000 10.0 3 +USN sp3_sp3_199 C1C C2C C5C C6C 180.000 10.0 3 +USN sp3_sp3_71 C2 C2D C3D C9D -60.000 10.0 3 +USN sp3_sp3_79 C2 C2D C5D C6D 60.000 10.0 3 +USN sp3_sp3_14 CAA C3A C4A CHB 60.000 10.0 3 +USN sp3_sp3_118 C2A C3A CAA CBA 180.000 10.0 3 +USN sp2_sp3_17 CHC C4B C3B CAB -60.000 20.0 6 +USN sp3_sp3_190 C2B C3B CAB CBB 180.000 10.0 3 +USN sp2_sp3_35 CHD C4C C3C C8C -60.000 20.0 6 +USN sp3_sp3_208 C4C C3C C8C C9C 180.000 10.0 3 +USN sp3_sp3_59 C9D C3D C4D CHA -60.000 10.0 3 +USN sp3_sp3_136 C4D C3D C9D CAD 180.000 10.0 3 +USN sp3_sp3_127 C3A C4A CHB C1B 180.000 10.0 3 +USN sp2_sp3_8 C1A NA C4A CHB 120.000 20.0 6 +USN sp2_sp2_31 C3B C4B CHC C1C 180.000 5.0 2 +USN sp2_sp2_34 NB C4B CHC H38 180.000 5.0 2 +USN sp2_sp2_27 C3C C4C CHD C1D 180.000 5.0 2 +USN sp2_sp2_30 NC C4C CHD C7D 180.000 5.0 2 +USN sp2_sp2_7 C3C C4C NC C1C 0.000 5.0 1 +USN sp3_sp3_109 C3D C4D CHA C1A 180.000 10.0 3 +USN sp2_sp3_38 C1D ND C4D CHA 120.000 20.0 6 +USN sp2_sp2_19 C2D C1D ND C4D 0.000 5.0 1 +USN sp2_sp3_53 N8A C6A C5A C2A 120.000 20.0 6 +USN sp2_sp3_83 O8C C6C C5C C2C 120.000 20.0 6 +USN sp3_sp3_83 C2D C5D C6D C1 180.000 10.0 3 +USN sp2_sp2_13 C5A C6A N8A H40 180.000 5.0 2 +USN sp2_sp2_16 O7A C6A N8A H41 180.000 5.0 2 +USN sp2_sp3_28 O7B C6B C8B C2B 180.000 20.0 6 +USN sp2_sp2_1 C8B C6B N5B C1B 0.000 5.0 1 +USN sp2_sp2_4 O7B C6B N5B H39 0.000 5.0 1 +USN sp2_sp3_50 O8D C7D C6D C1 -60.000 20.0 6 +USN sp2_sp2_9 C6D C7D CHD C1D 0.000 5.0 1 +USN sp2_sp2_12 O8D C7D CHD C4C 0.000 5.0 1 +USN sp3_sp3_226 C3C C8C C9C CAC 180.000 10.0 3 +USN sp3_sp3_181 H1 C1 C6D C5D 180.000 10.0 3 +USN sp2_sp3_95 OCC CAC C9C C8C 120.000 20.0 6 +USN sp2_sp3_65 OCD CAD C9D C3D 120.000 20.0 6 +USN sp3_sp3_145 C3A CAA CBA CCA 180.000 10.0 3 +USN sp3_sp3_217 C3B CAB CBB CCB 180.000 10.0 3 +USN sp2_sp3_71 OEA CCA CBA CAA 120.000 20.0 6 +USN sp2_sp3_89 OEB CCB CBB CAB 120.000 20.0 6 +USN sp2_sp3_59 C2A C1A CHA C4D -90.000 20.0 6 +USN sp2_sp2_17 C2A C1A NA C4A 0.000 5.0 1 +USN sp2_sp3_5 CHA C1A C2A C5A -60.000 20.0 6 +USN sp3_sp3_154 N5B C1B CHB C4A 180.000 10.0 3 +USN sp2_sp3_20 C6B N5B C1B CHB 120.000 20.0 6 +USN sp3_sp3_23 CHB C1B C2B C9B -60.000 10.0 3 +USN sp2_sp3_80 CHC C1C C2C C5C -60.000 20.0 6 +USN sp2_sp2_35 C2C C1C CHC C4B 180.000 5.0 2 +USN sp2_sp2_38 NC C1C CHC H38 180.000 5.0 2 +USN sp2_sp2_5 C2C C1C NC C4C 0.000 5.0 1 +USN sp2_sp3_42 ND C1D C2D C2 -120.000 20.0 6 +USN sp2_sp2_23 C2D C1D CHD C7D 0.000 5.0 1 +USN sp2_sp2_26 ND C1D CHD C4C 0.000 5.0 1 +USN sp3_sp3_163 H5 C2 C2D C3D 180.000 10.0 3 +USN sp3_sp3_5 C5A C2A C3A CAA -60.000 10.0 3 +USN sp3_sp3_91 C9A C2A C5A C6A 180.000 10.0 3 +USN sp3_sp3_100 C5A C2A C9A H18 180.000 10.0 3 +USN sp3_sp3_35 C9B C2B C3B CAB -60.000 10.0 3 +USN sp3_sp3_40 C9B C2B C8B C6B 180.000 10.0 3 +USN sp3_sp3_172 C1B C2B C9B H21 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +USN chir_1 C1B NB N5B C2B negative +USN chir_2 C2A C1A C3A C5A positive +USN chir_3 C2B C1B C3B C8B positive +USN chir_4 C2C C1C C3C C5C positive +USN chir_5 C2D C1D C3D C5D positive +USN chir_6 C3A C4A C2A CAA positive +USN chir_7 C3B C4B C2B CAB positive +USN chir_8 C3C C4C C2C C8C positive +USN chir_9 C3D C4D C2D C9D positive +USN chir_10 C4A NA C3A CHB positive +USN chir_11 C4D ND C3D CHA negative +USN chir_12 C6D C7D C5D C1 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +USN plan-1 C1A 0.020 +USN plan-1 C2A 0.020 +USN plan-1 CHA 0.020 +USN plan-1 NA 0.020 +USN plan-2 C1C 0.020 +USN plan-2 C2C 0.020 +USN plan-2 CHC 0.020 +USN plan-2 NC 0.020 +USN plan-3 C1D 0.020 +USN plan-3 C2D 0.020 +USN plan-3 CHD 0.020 +USN plan-3 ND 0.020 +USN plan-4 C3B 0.020 +USN plan-4 C4B 0.020 +USN plan-4 CHC 0.020 +USN plan-4 NB 0.020 +USN plan-5 C3C 0.020 +USN plan-5 C4C 0.020 +USN plan-5 CHD 0.020 +USN plan-5 NC 0.020 +USN plan-6 C5A 0.020 +USN plan-6 C6A 0.020 +USN plan-6 N8A 0.020 +USN plan-6 O7A 0.020 +USN plan-7 C6B 0.020 +USN plan-7 C8B 0.020 +USN plan-7 N5B 0.020 +USN plan-7 O7B 0.020 +USN plan-8 C5C 0.020 +USN plan-8 C6C 0.020 +USN plan-8 O7C 0.020 +USN plan-8 O8C 0.020 +USN plan-9 C6D 0.020 +USN plan-9 C7D 0.020 +USN plan-9 CHD 0.020 +USN plan-9 O8D 0.020 +USN plan-10 C9C 0.020 +USN plan-10 CAC 0.020 +USN plan-10 OBC 0.020 +USN plan-10 OCC 0.020 +USN plan-11 C9D 0.020 +USN plan-11 CAD 0.020 +USN plan-11 OBD 0.020 +USN plan-11 OCD 0.020 +USN plan-12 CBA 0.020 +USN plan-12 CCA 0.020 +USN plan-12 ODA 0.020 +USN plan-12 OEA 0.020 +USN plan-13 CBB 0.020 +USN plan-13 CCB 0.020 +USN plan-13 ODB 0.020 +USN plan-13 OEB 0.020 +USN plan-14 C1C 0.020 +USN plan-14 C4B 0.020 +USN plan-14 CHC 0.020 +USN plan-14 H38 0.020 +USN plan-15 C1D 0.020 +USN plan-15 C4C 0.020 +USN plan-15 C7D 0.020 +USN plan-15 CHD 0.020 +USN plan-16 C1B 0.020 +USN plan-16 C6B 0.020 +USN plan-16 H39 0.020 +USN plan-16 N5B 0.020 +USN plan-17 C6A 0.020 +USN plan-17 H40 0.020 +USN plan-17 H41 0.020 +USN plan-17 N8A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +USN ring-1 NB NO +USN ring-1 C1B NO +USN ring-1 C2B NO +USN ring-1 C3B NO +USN ring-1 C4B NO +USN ring-2 C1C NO +USN ring-2 C2C NO +USN ring-2 C3C NO +USN ring-2 C4C NO +USN ring-2 NC NO +USN ring-3 ND NO +USN ring-3 C1D NO +USN ring-3 C2D NO +USN ring-3 C3D NO +USN ring-3 C4D NO +USN ring-4 C1D NO +USN ring-4 C2D NO +USN ring-4 C5D NO +USN ring-4 C6D NO +USN ring-4 C7D NO +USN ring-4 CHD NO +USN ring-5 C1A NO +USN ring-5 C2A NO +USN ring-5 C3A NO +USN ring-5 C4A NO +USN ring-5 NA NO +USN ring-6 C1B NO +USN ring-6 C2B NO +USN ring-6 C6B NO +USN ring-6 C8B NO +USN ring-6 N5B NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +USN acedrg 289 "dictionary generator" +USN acedrg_database 12 "data source" +USN rdkit 2019.09.1 "Chemoinformatics tool" +USN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +USN servalcat 0.4.62 'optimization tool' diff --git a/u/UVC.cif b/u/UVC.cif index 57ea9dcdc2..5018f3ccaf 100644 --- a/u/UVC.cif +++ b/u/UVC.cif @@ -7,51 +7,53 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UVC UVC 'URIDINE-2',3'-VANADATE ' NON-POLYMER 33 21 . +UVC UVC "URIDINE-2',3'-VANADATE" NON-POLYMER 32 20 . data_comp_UVC + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UVC O2V O O 0.000 0.000 0.000 0.000 -UVC V V V 0.000 -0.370 0.730 -1.354 -UVC "O2'" O O2 0.000 -2.006 1.234 -0.669 -UVC O1V O OH1 0.000 1.214 0.185 -2.113 -UVC HOV1 H H 0.000 1.785 -0.331 -1.576 -UVC O3V O OH1 0.000 0.092 2.491 -1.607 -UVC HOV3 H H 0.000 -0.542 3.134 -1.355 -UVC "O3'" O O2 0.000 -1.321 -0.165 -2.649 -UVC "C3'" C CH1 0.000 -2.576 -0.566 -2.131 -UVC "H3'" H H 0.000 -2.642 -1.662 -2.081 -UVC "C2'" C CH1 0.000 -2.827 0.056 -0.743 -UVC "H2'" H H 0.000 -2.616 -0.650 0.072 -UVC "C4'" C CH1 0.000 -3.733 0.011 -2.974 -UVC "H4'" H H 0.000 -3.479 1.012 -3.349 -UVC "C5'" C CH2 0.000 -4.067 -0.929 -4.130 -UVC "H5'1" H H 0.000 -4.327 -1.913 -3.734 -UVC "H5'2" H H 0.000 -3.199 -1.020 -4.786 -UVC "O5'" O OH1 0.000 -5.171 -0.404 -4.869 -UVC "HO5'" H H 0.000 -5.380 -1.000 -5.600 -UVC "O4'" O O2 0.000 -4.838 0.079 -2.050 -UVC "C1'" C CH1 0.000 -4.305 0.482 -0.777 -UVC "H1'" H H 0.000 -4.382 1.573 -0.667 -UVC N1 N NR6 0.000 -5.042 -0.181 0.301 -UVC C6 C CR16 0.000 -5.681 0.571 1.248 -UVC H6 H H 0.000 -5.642 1.653 1.201 -UVC C5 C CR16 0.000 -6.361 -0.040 2.241 -UVC H5 H H 0.000 -6.871 0.544 2.997 -UVC C4 C CR6 0.000 -6.398 -1.454 2.282 -UVC O4 O O 0.000 -7.004 -2.029 3.167 -UVC N3 N NR16 0.000 -5.755 -2.160 1.329 -UVC HN3 H H 0.000 -5.774 -3.200 1.353 -UVC C2 C CR6 0.000 -5.088 -1.525 0.347 -UVC O2 O O 0.000 -4.513 -2.174 -0.505 +UVC V V V V 6.00 29.825 16.703 5.827 +UVC N1 N1 N NR6 0 31.880 13.617 9.471 +UVC C2 C2 C CR6 0 31.369 13.763 10.751 +UVC N3 N3 N NR16 0 32.258 13.498 11.766 +UVC C4 C4 C CR6 0 33.579 13.116 11.643 +UVC C5 C5 C CR16 0 34.036 12.991 10.290 +UVC C6 C6 C CR16 0 33.190 13.243 9.279 +UVC O2 O2 O O 0 30.217 14.097 10.985 +UVC O4 O4 O O 0 34.253 12.913 12.655 +UVC "C1'" C1' C CH1 0 30.972 13.894 8.322 +UVC "C2'" C2' C CH1 0 31.172 15.270 7.684 +UVC "O2'" O2' O OC -1 29.969 16.025 7.698 +UVC "C3'" C3' C CH1 0 31.652 14.996 6.274 +UVC "C4'" C4' C CH1 0 31.157 13.564 5.998 +UVC "O3'" O3' O OC -1 31.163 15.897 5.307 +UVC "O4'" O4' O O2 0 31.204 12.937 7.302 +UVC "C5'" C5' C CH2 0 31.953 12.734 5.009 +UVC "O5'" O5' O OH1 0 33.250 12.409 5.482 +UVC O1V O1V O O -1 30.000 18.210 6.450 +UVC O2V O2V O O -2 29.492 17.583 4.062 +UVC O3V O3V O O -1 28.342 16.009 5.723 +UVC HN3 HN3 H H 0 31.943 13.585 12.575 +UVC H5 H5 H H 0 34.922 12.735 10.115 +UVC H6 H6 H H 0 33.509 13.158 8.395 +UVC "H1'" H1' H H 0 30.033 13.812 8.611 +UVC "H2'" H2' H H 0 31.836 15.791 8.182 +UVC "H3'" H3' H H 0 32.625 15.086 6.211 +UVC "H4'" H4' H H 0 30.215 13.604 5.692 +UVC "H5'1" H5'1 H H 0 32.031 13.222 4.163 +UVC "H5'2" H5'2 H H 0 31.463 11.907 4.825 +UVC "HO5'" HO5' H H 0 33.649 11.946 4.896 +UVC HOV1 HOV1 H H 0 29.219 18.563 6.576 +UVC HOV3 HOV3 H H 0 27.736 16.627 5.700 loop_ _chem_comp_tree.comp_id @@ -59,87 +61,125 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -UVC O2V n/a V START -UVC V O2V "O3'" . -UVC "O2'" V . . -UVC O1V V HOV1 . -UVC HOV1 O1V . . -UVC O3V V HOV3 . -UVC HOV3 O3V . . -UVC "O3'" V "C3'" . -UVC "C3'" "O3'" "C4'" . -UVC "H3'" "C3'" . . -UVC "C2'" "C3'" "H2'" . -UVC "H2'" "C2'" . . -UVC "C4'" "C3'" "O4'" . -UVC "H4'" "C4'" . . -UVC "C5'" "C4'" "O5'" . -UVC "H5'1" "C5'" . . -UVC "H5'2" "C5'" . . -UVC "O5'" "C5'" "HO5'" . -UVC "HO5'" "O5'" . . -UVC "O4'" "C4'" "C1'" . -UVC "C1'" "O4'" N1 . -UVC "H1'" "C1'" . . -UVC N1 "C1'" C6 . -UVC C6 N1 C5 . -UVC H6 C6 . . -UVC C5 C6 C4 . -UVC H5 C5 . . -UVC C4 C5 N3 . -UVC O4 C4 . . -UVC N3 C4 C2 . -UVC HN3 N3 . . -UVC C2 N3 O2 . -UVC O2 C2 . END -UVC N1 C2 . ADD -UVC "C1'" "C2'" . ADD -UVC "C2'" "O2'" . ADD +UVC O2V n/a V START +UVC V O2V "O3'" . +UVC "O2'" V . . +UVC O1V V HOV1 . +UVC HOV1 O1V . . +UVC O3V V HOV3 . +UVC HOV3 O3V . . +UVC "O3'" V "C3'" . +UVC "C3'" "O3'" "C4'" . +UVC "H3'" "C3'" . . +UVC "C2'" "C3'" "H2'" . +UVC "H2'" "C2'" . . +UVC "C4'" "C3'" "O4'" . +UVC "H4'" "C4'" . . +UVC "C5'" "C4'" "O5'" . +UVC "H5'1" "C5'" . . +UVC "H5'2" "C5'" . . +UVC "O5'" "C5'" "HO5'" . +UVC "HO5'" "O5'" . . +UVC "O4'" "C4'" "C1'" . +UVC "C1'" "O4'" N1 . +UVC "H1'" "C1'" . . +UVC N1 "C1'" C6 . +UVC C6 N1 C5 . +UVC H6 C6 . . +UVC C5 C6 C4 . +UVC H5 C5 . . +UVC C4 C5 N3 . +UVC O4 C4 . . +UVC N3 C4 C2 . +UVC HN3 N3 . . +UVC C2 N3 O2 . +UVC O2 C2 . END +UVC N1 C2 . ADD +UVC "C1'" "C2'" . ADD +UVC "C2'" "O2'" . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UVC N1 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<1>,2|C<4>,3|H<1>} +UVC C2 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>} +UVC N3 N[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UVC C4 C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>} +UVC C5 C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +UVC C6 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>} +UVC O2 O(C[6a]N[6a]2) +UVC O4 O(C[6a]C[6a]N[6a]) +UVC "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,2|O<1>,3|H<1>} +UVC "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +UVC "O2'" O(C[5]C[5]2H) +UVC "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +UVC "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +UVC "O3'" O(C[5]C[5]2H) +UVC "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +UVC "C5'" C(C[5]C[5]O[5]H)(OH)(H)2 +UVC "O5'" O(CC[5]HH)(H) +UVC O1V O(H) +UVC O2V O +UVC O3V O(H) +UVC HN3 H(N[6a]C[6a]2) +UVC H5 H(C[6a]C[6a]2) +UVC H6 H(C[6a]C[6a]N[6a]) +UVC "H1'" H(C[5]N[6a]C[5]O[5]) +UVC "H2'" H(C[5]C[5]2O) +UVC "H3'" H(C[5]C[5]2O) +UVC "H4'" H(C[5]C[5]O[5]C) +UVC "H5'1" H(CC[5]HO) +UVC "H5'2" H(CC[5]HO) +UVC "HO5'" H(OC) +UVC HOV1 H(O) +UVC HOV3 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UVC N1 C2 single 1.410 0.020 1.410 0.020 -UVC C6 N1 single 1.337 0.020 1.337 0.020 -UVC N1 "C1'" single 1.465 0.020 1.465 0.020 -UVC C2 N3 single 1.337 0.020 1.337 0.020 -UVC O2 C2 double 1.250 0.020 1.250 0.020 -UVC N3 C4 single 1.337 0.020 1.337 0.020 -UVC HN3 N3 single 1.016 0.010 0.899 0.007 -UVC C4 C5 single 1.390 0.020 1.390 0.020 -UVC O4 C4 double 1.250 0.020 1.250 0.020 -UVC C5 C6 double 1.390 0.020 1.390 0.020 -UVC H5 C5 single 1.082 0.013 0.975 0.010 -UVC H6 C6 single 1.082 0.013 0.975 0.010 -UVC "C1'" "C2'" single 1.524 0.020 1.524 0.020 -UVC "C1'" "O4'" single 1.426 0.020 1.426 0.020 -UVC "H1'" "C1'" single 1.089 0.010 0.989 0.005 -UVC "C2'" "O2'" single 1.426 0.020 1.426 0.020 -UVC "C2'" "C3'" single 1.524 0.020 1.524 0.020 -UVC "H2'" "C2'" single 1.089 0.010 0.989 0.005 -UVC "O2'" V single 2.004 0.020 2.004 0.020 -UVC "C4'" "C3'" single 1.524 0.020 1.524 0.020 -UVC "C3'" "O3'" single 1.426 0.020 1.426 0.020 -UVC "H3'" "C3'" single 1.089 0.010 0.989 0.005 -UVC "O4'" "C4'" single 1.426 0.020 1.426 0.020 -UVC "C5'" "C4'" single 1.524 0.020 1.524 0.020 -UVC "H4'" "C4'" single 1.089 0.010 0.989 0.005 -UVC "O3'" V single 2.004 0.020 2.004 0.020 -UVC "O5'" "C5'" single 1.432 0.020 1.432 0.020 -UVC "H5'1" "C5'" single 1.089 0.010 0.989 0.005 -UVC "H5'2" "C5'" single 1.089 0.010 0.989 0.005 -UVC "HO5'" "O5'" single 0.970 0.012 0.839 0.014 -UVC O1V V single 2.105 0.020 2.105 0.020 -UVC V O2V double 1.910 0.020 1.910 0.020 -UVC O3V V single 2.105 0.020 2.105 0.020 -UVC HOV1 O1V single 0.970 0.012 0.839 0.014 -UVC HOV3 O3V single 0.970 0.012 0.839 0.014 +UVC "O2'" V SING n 2.0 0.04 2.0 0.04 +UVC "O3'" V SING n 1.64 0.03 1.64 0.03 +UVC V O1V SING n 1.64 0.03 1.64 0.03 +UVC V O2V DOUB n 2.0 0.04 2.0 0.04 +UVC V O3V SING n 1.64 0.03 1.64 0.03 +UVC N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 +UVC N1 C6 SINGLE y 1.371 0.0100 1.371 0.0100 +UVC N1 "C1'" SINGLE n 1.473 0.0131 1.473 0.0131 +UVC C2 N3 SINGLE y 1.375 0.0100 1.375 0.0100 +UVC C2 O2 DOUBLE n 1.221 0.0100 1.221 0.0100 +UVC N3 C4 SINGLE y 1.382 0.0100 1.382 0.0100 +UVC C4 C5 SINGLE y 1.435 0.0100 1.435 0.0100 +UVC C4 O4 DOUBLE n 1.233 0.0100 1.233 0.0100 +UVC C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100 +UVC "C1'" "C2'" SINGLE n 1.524 0.0134 1.524 0.0134 +UVC "C1'" "O4'" SINGLE n 1.415 0.0100 1.415 0.0100 +UVC "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +UVC "C2'" "C3'" SINGLE n 1.513 0.0200 1.513 0.0200 +UVC "C3'" "C4'" SINGLE n 1.532 0.0200 1.532 0.0200 +UVC "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +UVC "C4'" "O4'" SINGLE n 1.447 0.0100 1.447 0.0100 +UVC "C4'" "C5'" SINGLE n 1.510 0.0152 1.510 0.0152 +UVC "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 +UVC N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0200 +UVC C5 H5 SINGLE n 1.085 0.0150 0.939 0.0100 +UVC C6 H6 SINGLE n 1.085 0.0150 0.944 0.0121 +UVC "C1'" "H1'" SINGLE n 1.092 0.0100 0.986 0.0125 +UVC "C2'" "H2'" SINGLE n 1.092 0.0100 0.980 0.0173 +UVC "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +UVC "C4'" "H4'" SINGLE n 1.092 0.0100 0.988 0.0185 +UVC "C5'" "H5'1" SINGLE n 1.092 0.0100 0.979 0.0200 +UVC "C5'" "H5'2" SINGLE n 1.092 0.0100 0.979 0.0200 +UVC "O5'" "HO5'" SINGLE n 0.972 0.0180 0.846 0.0200 +UVC O1V HOV1 SINGLE n 0.972 0.0180 0.866 0.0200 +UVC O3V HOV3 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -148,70 +188,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UVC O2V V "O2'" 90.000 3.000 -UVC O2V V O1V 90.000 3.000 -UVC O2V V O3V 120.000 3.000 -UVC O2V V "O3'" 120.000 3.000 -UVC "O2'" V O1V 180.000 3.000 -UVC "O2'" V O3V 90.000 3.000 -UVC O1V V O3V 90.000 3.000 -UVC "O2'" V "O3'" 90.000 3.000 -UVC O1V V "O3'" 90.000 3.000 -UVC O3V V "O3'" 120.000 3.000 -UVC V "O2'" "C2'" 120.000 3.000 -UVC V O1V HOV1 120.000 3.000 -UVC V O3V HOV3 120.000 3.000 -UVC V "O3'" "C3'" 120.000 3.000 -UVC "O3'" "C3'" "H3'" 109.470 3.000 -UVC "O3'" "C3'" "C2'" 109.470 3.000 -UVC "O3'" "C3'" "C4'" 109.470 3.000 -UVC "H3'" "C3'" "C2'" 108.340 3.000 -UVC "H3'" "C3'" "C4'" 108.340 3.000 -UVC "C2'" "C3'" "C4'" 111.000 3.000 -UVC "C3'" "C2'" "H2'" 108.340 3.000 -UVC "C3'" "C2'" "C1'" 111.000 3.000 -UVC "C3'" "C2'" "O2'" 109.470 3.000 -UVC "C1'" "C2'" "O2'" 109.470 3.000 -UVC "H2'" "C2'" "C1'" 108.340 3.000 -UVC "H2'" "C2'" "O2'" 109.470 3.000 -UVC "C3'" "C4'" "H4'" 108.340 3.000 -UVC "C3'" "C4'" "C5'" 111.000 3.000 -UVC "C3'" "C4'" "O4'" 109.470 3.000 -UVC "H4'" "C4'" "C5'" 108.340 3.000 -UVC "H4'" "C4'" "O4'" 109.470 3.000 -UVC "C5'" "C4'" "O4'" 109.470 3.000 -UVC "C4'" "C5'" "H5'1" 109.470 3.000 -UVC "C4'" "C5'" "H5'2" 109.470 3.000 -UVC "C4'" "C5'" "O5'" 109.470 3.000 -UVC "H5'1" "C5'" "H5'2" 107.900 3.000 -UVC "H5'1" "C5'" "O5'" 109.470 3.000 -UVC "H5'2" "C5'" "O5'" 109.470 3.000 -UVC "C5'" "O5'" "HO5'" 109.470 3.000 -UVC "C4'" "O4'" "C1'" 111.800 3.000 -UVC "O4'" "C1'" "H1'" 109.470 3.000 -UVC "O4'" "C1'" N1 109.470 3.000 -UVC "O4'" "C1'" "C2'" 109.470 3.000 -UVC "H1'" "C1'" N1 109.470 3.000 -UVC "H1'" "C1'" "C2'" 108.340 3.000 -UVC N1 "C1'" "C2'" 109.470 3.000 -UVC "C1'" N1 C6 120.000 3.000 -UVC "C1'" N1 C2 120.000 3.000 -UVC C6 N1 C2 120.000 3.000 -UVC N1 C6 H6 120.000 3.000 -UVC N1 C6 C5 120.000 3.000 -UVC H6 C6 C5 120.000 3.000 -UVC C6 C5 H5 120.000 3.000 -UVC C6 C5 C4 120.000 3.000 -UVC H5 C5 C4 120.000 3.000 -UVC C5 C4 O4 120.000 3.000 -UVC C5 C4 N3 120.000 3.000 -UVC O4 C4 N3 120.000 3.000 -UVC C4 N3 HN3 120.000 3.000 -UVC C4 N3 C2 120.000 3.000 -UVC HN3 N3 C2 120.000 3.000 -UVC N3 C2 O2 120.000 3.000 -UVC N3 C2 N1 120.000 3.000 -UVC O2 C2 N1 120.000 3.000 +UVC V "O2'" "C2'" 109.47 5.0 +UVC V "O3'" "C3'" 109.47 5.0 +UVC V O1V HOV1 109.47 5.0 +UVC V O3V HOV3 109.47 5.0 +UVC C2 N1 C6 121.480 1.50 +UVC C2 N1 "C1'" 117.716 1.50 +UVC C6 N1 "C1'" 120.804 2.33 +UVC N1 C2 N3 114.681 1.50 +UVC N1 C2 O2 122.984 1.50 +UVC N3 C2 O2 122.337 1.50 +UVC C2 N3 C4 127.033 1.50 +UVC C2 N3 HN3 115.708 3.00 +UVC C4 N3 HN3 117.259 3.00 +UVC N3 C4 C5 114.643 1.50 +UVC N3 C4 O4 119.595 1.50 +UVC C5 C4 O4 125.762 1.50 +UVC C4 C5 C6 119.580 1.50 +UVC C4 C5 H5 120.071 1.50 +UVC C6 C5 H5 120.349 1.50 +UVC N1 C6 C5 122.580 1.50 +UVC N1 C6 H6 118.439 1.84 +UVC C5 C6 H6 118.980 1.53 +UVC N1 "C1'" "C2'" 114.040 1.79 +UVC N1 "C1'" "O4'" 108.138 1.50 +UVC N1 "C1'" "H1'" 109.374 1.50 +UVC "C2'" "C1'" "O4'" 106.024 1.54 +UVC "C2'" "C1'" "H1'" 109.650 2.07 +UVC "O4'" "C1'" "H1'" 109.439 1.50 +UVC "C1'" "C2'" "O2'" 110.739 3.00 +UVC "C1'" "C2'" "C3'" 103.028 3.00 +UVC "C1'" "C2'" "H2'" 111.026 1.50 +UVC "O2'" "C2'" "C3'" 114.793 3.00 +UVC "O2'" "C2'" "H2'" 108.146 3.00 +UVC "C3'" "C2'" "H2'" 112.221 3.00 +UVC "C2'" "C3'" "C4'" 103.037 1.50 +UVC "C2'" "C3'" "O3'" 114.793 3.00 +UVC "C2'" "C3'" "H3'" 112.221 3.00 +UVC "C4'" "C3'" "O3'" 111.404 2.24 +UVC "C4'" "C3'" "H3'" 112.803 3.00 +UVC "O3'" "C3'" "H3'" 104.869 3.00 +UVC "C3'" "C4'" "O4'" 103.894 3.00 +UVC "C3'" "C4'" "C5'" 114.720 3.00 +UVC "C3'" "C4'" "H4'" 108.724 1.50 +UVC "O4'" "C4'" "C5'" 109.544 1.50 +UVC "O4'" "C4'" "H4'" 108.778 1.50 +UVC "C5'" "C4'" "H4'" 108.980 1.50 +UVC "C1'" "O4'" "C4'" 109.821 1.50 +UVC "C4'" "C5'" "O5'" 111.425 3.00 +UVC "C4'" "C5'" "H5'1" 109.295 2.17 +UVC "C4'" "C5'" "H5'2" 109.295 2.17 +UVC "O5'" "C5'" "H5'1" 109.289 1.50 +UVC "O5'" "C5'" "H5'2" 109.289 1.50 +UVC "H5'1" "C5'" "H5'2" 108.243 3.00 +UVC "C5'" "O5'" "HO5'" 109.004 3.00 +UVC O2V V "O2'" 165.064 6.072 +UVC O2V V O1V 90.478 6.018 +UVC O2V V "O3'" 90.478 6.018 +UVC O2V V O3V 90.478 6.018 +UVC "O2'" V O1V 90.478 6.018 +UVC "O2'" V "O3'" 90.478 6.018 +UVC "O2'" V O3V 90.478 6.018 +UVC O1V V "O3'" 119.941 9.227 +UVC O1V V O3V 119.941 9.227 +UVC "O3'" V O3V 119.941 9.227 loop_ _chem_comp_tor.comp_id @@ -223,26 +263,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UVC var_1 "C2'" "O2'" V "O3'" 0.000 20.000 1 -UVC var_2 HOV1 O1V V O2V 0.000 20.000 1 -UVC var_3 HOV3 O3V V "O2'" 0.000 20.000 1 -UVC var_4 "C3'" "O3'" V "O2'" 0.000 20.000 1 -UVC var_5 V "O3'" "C3'" "C4'" 120.000 20.000 1 -UVC var_6 "O3'" "C3'" "C2'" "C1'" 150.000 20.000 3 -UVC var_7 "C3'" "C2'" "O2'" V -30.000 20.000 1 -UVC var_8 "O3'" "C3'" "C4'" "O4'" -150.000 20.000 3 -UVC var_9 "C3'" "C4'" "C5'" "O5'" 177.864 20.000 3 -UVC var_10 "C4'" "C5'" "O5'" "HO5'" 179.954 20.000 1 -UVC var_11 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1 -UVC var_12 "C4'" "O4'" "C1'" N1 -150.000 20.000 1 -UVC var_13 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3 -UVC var_14 "O4'" "C1'" N1 C6 -121.461 20.000 1 -UVC CONST_1 "C1'" N1 C2 N3 180.000 0.000 0 -UVC CONST_2 "C1'" N1 C6 C5 180.000 0.000 0 -UVC CONST_3 N1 C6 C5 C4 0.000 0.000 0 -UVC CONST_4 C6 C5 C4 N3 0.000 0.000 0 -UVC CONST_5 C5 C4 N3 C2 0.000 0.000 0 -UVC CONST_6 C4 N3 C2 O2 180.000 0.000 0 +UVC const_sp2_sp2_1 N3 C2 N1 C6 0.000 0.0 1 +UVC const_sp2_sp2_4 O2 C2 N1 "C1'" 0.000 0.0 1 +UVC const_21 C5 C6 N1 C2 0.000 0.0 1 +UVC const_24 H6 C6 N1 "C1'" 0.000 0.0 1 +UVC sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 20.0 6 +UVC sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +UVC sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +UVC sp3_sp3_34 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +UVC sp3_sp3_43 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 +UVC const_sp2_sp2_5 N1 C2 N3 C4 0.000 0.0 1 +UVC const_sp2_sp2_8 O2 C2 N3 HN3 0.000 0.0 1 +UVC const_sp2_sp2_9 C5 C4 N3 C2 0.000 0.0 1 +UVC const_12 O4 C4 N3 HN3 0.000 0.0 1 +UVC const_13 N3 C4 C5 C6 0.000 0.0 1 +UVC const_16 O4 C4 C5 H5 0.000 0.0 1 +UVC const_17 C4 C5 C6 N1 0.000 0.0 1 +UVC const_20 H5 C5 C6 H6 0.000 0.0 1 +UVC sp3_sp3_32 N1 "C1'" "O4'" "C4'" 60.000 10.0 3 +UVC sp3_sp3_5 N1 "C1'" "C2'" "O2'" 60.000 10.0 3 +UVC sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -252,31 +292,59 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -UVC chir_01 "C1'" N1 "C2'" "O4'" negativ . . . . . -UVC chir_02 "C2'" "C1'" "O2'" "C3'" positiv . . . . . -UVC chir_03 "C3'" "C2'" "C4'" "O3'" negativ . . . . . -UVC chir_04 "C4'" "C3'" "O4'" "C5'" positiv . . . . . -UVC chir_05 V "O2'" O1V O2V cross3 O3V "O3'" . . . +UVC chir_1 "C1'" "O4'" N1 "C2'" negative +UVC chir_2 "C2'" "O2'" "C1'" "C3'" negative +UVC chir_3 "C3'" "O3'" "C4'" "C2'" positive +UVC chir_4 "C4'" "O4'" "C3'" "C5'" negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UVC plan-1 N1 0.020 -UVC plan-1 C2 0.020 -UVC plan-1 C6 0.020 UVC plan-1 "C1'" 0.020 -UVC plan-1 N3 0.020 -UVC plan-1 C4 0.020 -UVC plan-1 C5 0.020 -UVC plan-1 O2 0.020 -UVC plan-1 HN3 0.020 -UVC plan-1 O4 0.020 -UVC plan-1 H5 0.020 -UVC plan-1 H6 0.020 +UVC plan-1 C2 0.020 +UVC plan-1 C4 0.020 +UVC plan-1 C5 0.020 +UVC plan-1 C6 0.020 +UVC plan-1 H5 0.020 +UVC plan-1 H6 0.020 +UVC plan-1 HN3 0.020 +UVC plan-1 N1 0.020 +UVC plan-1 N3 0.020 +UVC plan-1 O2 0.020 +UVC plan-1 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UVC ring-1 N1 YES +UVC ring-1 C2 YES +UVC ring-1 N3 YES +UVC ring-1 C4 YES +UVC ring-1 C5 YES +UVC ring-1 C6 YES +UVC ring-2 C1' NO +UVC ring-2 C2' NO +UVC ring-2 C3' NO +UVC ring-2 C4' NO +UVC ring-2 O4' NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UVC acedrg 290 "dictionary generator" +UVC acedrg_database 12 "data source" +UVC rdkit 2019.09.1 "Chemoinformatics tool" +UVC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +UVC servalcat 0.4.62 'optimization tool' diff --git a/u/UWE.cif b/u/UWE.cif new file mode 100644 index 0000000000..fe23327393 --- /dev/null +++ b/u/UWE.cif @@ -0,0 +1,72 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UWE UWE "$l^{3}-oxidanylidynemethylnickel" NON-POLYMER 2 2 . + +data_comp_UWE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UWE NI NI NI NI 2.00 4.276 -11.481 12.210 +UWE C C C C -2 4.093 -12.254 13.802 +UWE O O O O 0 3.947 -12.869 15.067 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UWE C C(O) +UWE O O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UWE NI C SING n 1.78 0.02 1.78 0.02 +UWE C O DOUBLE n 1.414 0.0200 1.414 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UWE NI C O 180.00 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UWE acedrg 290 "dictionary generator" +UWE acedrg_database 12 "data source" +UWE rdkit 2019.09.1 "Chemoinformatics tool" +UWE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +UWE servalcat 0.4.62 'optimization tool' diff --git a/v/V4A.cif b/v/V4A.cif new file mode 100644 index 0000000000..df2a76a9a2 --- /dev/null +++ b/v/V4A.cif @@ -0,0 +1,466 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V4A V4A "Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]" NON-POLYMER 46 30 . + +data_comp_V4A + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V4A PT PT PT PT 0.00 12.975 -10.070 7.870 +V4A C1 C1 C CR16 0 13.189 -10.147 11.126 +V4A C2 C2 C CR16 0 12.754 -10.822 12.242 +V4A C3 C3 C CR16 0 11.964 -11.929 12.068 +V4A C4 C4 C CR16 0 11.639 -12.328 10.791 +V4A C5 C5 C CR6 0 12.105 -11.585 9.710 +V4A C6 C6 C CR5 0 11.774 -12.005 8.348 +V4A C7 C7 C CR56 0 10.830 -12.717 6.429 +V4A C8 C8 C CR16 0 9.271 -12.628 8.294 +V4A C9 C9 C CR16 0 8.284 -13.071 7.487 +V4A C10 C10 C CR16 0 8.523 -13.348 6.154 +V4A C11 C11 C CR16 0 9.792 -13.179 5.600 +V4A N1 N1 N NR5 0 10.575 -12.443 7.769 +V4A N2 N2 N NRD5 0 12.109 -12.466 6.201 +V4A N3 N3 N NRD5 0 12.668 -12.020 7.374 +V4A N4 N4 N NRD6 0 12.896 -10.508 9.865 +V4A CAA CAA C CR16 0 11.529 -9.470 4.946 +V4A CAB CAB C CR16 0 11.761 -8.736 3.805 +V4A CAC CAC C CR16 0 12.919 -8.003 3.723 +V4A CAD CAD C CR16 0 13.804 -8.029 4.777 +V4A CAE CAE C CR6 0 13.501 -8.803 5.892 +V4A CAF CAF C CR5 0 14.422 -8.835 7.023 +V4A CAH CAH C CR56 0 16.158 -9.122 8.410 +V4A CAK CAK C CR16 0 16.572 -9.925 6.143 +V4A CAL CAL C CR16 0 17.812 -10.310 6.508 +V4A CAM CAM C CR16 0 18.266 -10.121 7.801 +V4A CAN CAN C CR16 0 17.457 -9.525 8.772 +V4A NAG NAG N NR5 0 15.727 -9.321 7.105 +V4A NAI NAI N NRD5 0 15.173 -8.543 9.083 +V4A NAJ NAJ N NRD5 0 14.100 -8.390 8.226 +V4A NBD NBD N NRD6 0 12.375 -9.521 5.988 +V4A H1 H1 H H 0 13.732 -9.386 11.250 +V4A H2 H2 H H 0 12.993 -10.529 13.106 +V4A H3 H3 H H 0 11.648 -12.414 12.813 +V4A H4 H4 H H 0 11.094 -13.083 10.650 +V4A H5 H5 H H 0 9.098 -12.442 9.199 +V4A H6 H6 H H 0 7.415 -13.193 7.842 +V4A H7 H7 H H 0 7.821 -13.655 5.611 +V4A H8 H8 H H 0 9.950 -13.371 4.685 +V4A H9 H9 H H 0 10.735 -9.976 5.000 +V4A H10 H10 H H 0 11.138 -8.737 3.098 +V4A H11 H11 H H 0 13.106 -7.489 2.956 +V4A H12 H12 H H 0 14.605 -7.534 4.743 +V4A H13 H13 H H 0 16.267 -10.057 5.264 +V4A H14 H14 H H 0 18.379 -10.715 5.866 +V4A H15 H15 H H 0 19.134 -10.395 8.032 +V4A H16 H16 H H 0 17.775 -9.401 9.656 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V4A C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +V4A C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +V4A C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +V4A C4 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +V4A C5 C[6a](C[5a]N[5a,6a]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +V4A C6 C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>} +V4A C7 C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>} +V4A C8 C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +V4A C9 C[6a](C[6a]N[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V4A C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +V4A C11 C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +V4A N1 N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +V4A N2 N[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +V4A N3 N[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]){1|N<2>,3|C<3>} +V4A N4 N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +V4A CAA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +V4A CAB C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +V4A CAC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +V4A CAD C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +V4A CAE C[6a](C[5a]N[5a,6a]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +V4A CAF C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>} +V4A CAH C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>} +V4A CAK C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +V4A CAL C[6a](C[6a]N[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V4A CAM C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} +V4A CAN C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +V4A NAG N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +V4A NAI N[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} +V4A NAJ N[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]){1|N<2>,3|C<3>} +V4A NBD N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +V4A H1 H(C[6a]C[6a]N[6a]) +V4A H2 H(C[6a]C[6a]2) +V4A H3 H(C[6a]C[6a]2) +V4A H4 H(C[6a]C[6a]2) +V4A H5 H(C[6a]N[5a,6a]C[6a]) +V4A H6 H(C[6a]C[6a]2) +V4A H7 H(C[6a]C[6a]2) +V4A H8 H(C[6a]C[5a,6a]C[6a]) +V4A H9 H(C[6a]C[6a]N[6a]) +V4A H10 H(C[6a]C[6a]2) +V4A H11 H(C[6a]C[6a]2) +V4A H12 H(C[6a]C[6a]2) +V4A H13 H(C[6a]N[5a,6a]C[6a]) +V4A H14 H(C[6a]C[6a]2) +V4A H15 H(C[6a]C[6a]2) +V4A H16 H(C[6a]C[5a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V4A N3 PT SING n 2.02 0.03 2.02 0.03 +V4A PT NAJ SING n 2.02 0.03 2.02 0.03 +V4A PT NBD SING n 2.02 0.03 2.02 0.03 +V4A N4 PT SING n 2.02 0.03 2.02 0.03 +V4A C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +V4A C1 N4 SINGLE y 1.341 0.0153 1.341 0.0153 +V4A C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 +V4A C3 C4 DOUBLE y 1.377 0.0140 1.377 0.0140 +V4A C4 C5 SINGLE y 1.390 0.0141 1.390 0.0141 +V4A C5 C6 SINGLE n 1.462 0.0100 1.462 0.0100 +V4A C5 N4 DOUBLE y 1.344 0.0137 1.344 0.0137 +V4A C6 N1 SINGLE y 1.403 0.0154 1.403 0.0154 +V4A C6 N3 DOUBLE y 1.322 0.0104 1.322 0.0104 +V4A C7 C11 SINGLE y 1.408 0.0164 1.408 0.0164 +V4A C7 N1 SINGLE y 1.403 0.0154 1.403 0.0154 +V4A C7 N2 DOUBLE y 1.324 0.0141 1.324 0.0141 +V4A C8 C9 DOUBLE y 1.349 0.0107 1.349 0.0107 +V4A C8 N1 SINGLE y 1.419 0.0117 1.419 0.0117 +V4A C9 C10 SINGLE y 1.378 0.0159 1.378 0.0159 +V4A C10 C11 DOUBLE y 1.393 0.0125 1.393 0.0125 +V4A N2 N3 SINGLE y 1.362 0.0200 1.362 0.0200 +V4A CAA CAB DOUBLE y 1.376 0.0147 1.376 0.0147 +V4A CAA NBD SINGLE y 1.341 0.0153 1.341 0.0153 +V4A CAB CAC SINGLE y 1.373 0.0140 1.373 0.0140 +V4A CAC CAD DOUBLE y 1.377 0.0140 1.377 0.0140 +V4A CAD CAE SINGLE y 1.390 0.0141 1.390 0.0141 +V4A CAE CAF SINGLE n 1.462 0.0100 1.462 0.0100 +V4A CAE NBD DOUBLE y 1.344 0.0137 1.344 0.0137 +V4A CAF NAG SINGLE y 1.403 0.0154 1.403 0.0154 +V4A CAF NAJ DOUBLE y 1.322 0.0104 1.322 0.0104 +V4A CAH CAN SINGLE y 1.408 0.0164 1.408 0.0164 +V4A CAH NAG SINGLE y 1.403 0.0154 1.403 0.0154 +V4A CAH NAI DOUBLE y 1.324 0.0141 1.324 0.0141 +V4A CAK CAL DOUBLE y 1.349 0.0107 1.349 0.0107 +V4A CAK NAG SINGLE y 1.419 0.0117 1.419 0.0117 +V4A CAL CAM SINGLE y 1.378 0.0159 1.378 0.0159 +V4A CAM CAN DOUBLE y 1.393 0.0125 1.393 0.0125 +V4A NAI NAJ SINGLE y 1.362 0.0200 1.362 0.0200 +V4A C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +V4A C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +V4A C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +V4A C4 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +V4A C8 H5 SINGLE n 1.085 0.0150 0.940 0.0184 +V4A C9 H6 SINGLE n 1.085 0.0150 0.947 0.0100 +V4A C10 H7 SINGLE n 1.085 0.0150 0.939 0.0200 +V4A C11 H8 SINGLE n 1.085 0.0150 0.948 0.0100 +V4A CAA H9 SINGLE n 1.085 0.0150 0.944 0.0200 +V4A CAB H10 SINGLE n 1.085 0.0150 0.943 0.0187 +V4A CAC H11 SINGLE n 1.085 0.0150 0.943 0.0195 +V4A CAD H12 SINGLE n 1.085 0.0150 0.942 0.0200 +V4A CAK H13 SINGLE n 1.085 0.0150 0.940 0.0184 +V4A CAL H14 SINGLE n 1.085 0.0150 0.947 0.0100 +V4A CAM H15 SINGLE n 1.085 0.0150 0.939 0.0200 +V4A CAN H16 SINGLE n 1.085 0.0150 0.948 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V4A C2 C1 N4 123.888 1.81 +V4A C2 C1 H1 118.392 1.50 +V4A N4 C1 H1 117.720 2.03 +V4A C1 C2 C3 118.501 1.50 +V4A C1 C2 H2 120.683 1.50 +V4A C3 C2 H2 120.818 1.50 +V4A C2 C3 C4 119.204 1.50 +V4A C2 C3 H3 120.478 1.50 +V4A C4 C3 H3 120.319 1.50 +V4A C3 C4 C5 118.898 1.50 +V4A C3 C4 H4 120.657 1.50 +V4A C5 C4 H4 120.445 1.50 +V4A C4 C5 C6 119.403 1.50 +V4A C4 C5 N4 122.319 1.51 +V4A C6 C5 N4 118.278 1.50 +V4A C5 C6 N1 128.476 3.00 +V4A C5 C6 N3 123.426 1.50 +V4A N1 C6 N3 108.098 3.00 +V4A C11 C7 N1 120.055 3.00 +V4A C11 C7 N2 131.848 1.50 +V4A N1 C7 N2 108.098 3.00 +V4A C9 C8 N1 120.055 1.50 +V4A C9 C8 H5 120.320 1.69 +V4A N1 C8 H5 119.625 1.97 +V4A C8 C9 C10 120.870 1.50 +V4A C8 C9 H6 119.398 1.50 +V4A C10 C9 H6 119.732 1.50 +V4A C9 C10 C11 120.575 1.50 +V4A C9 C10 H7 119.830 1.50 +V4A C11 C10 H7 119.594 1.50 +V4A C7 C11 C10 118.391 1.50 +V4A C7 C11 H8 120.855 1.50 +V4A C10 C11 H8 120.754 1.50 +V4A C6 N1 C7 108.098 2.14 +V4A C6 N1 C8 123.495 3.00 +V4A C7 N1 C8 120.055 3.00 +V4A C7 N2 N3 106.688 1.50 +V4A C6 N3 N2 109.018 1.50 +V4A C1 N4 C5 117.189 1.50 +V4A CAB CAA NBD 123.888 1.81 +V4A CAB CAA H9 118.392 1.50 +V4A NBD CAA H9 117.720 2.03 +V4A CAA CAB CAC 118.501 1.50 +V4A CAA CAB H10 120.683 1.50 +V4A CAC CAB H10 120.818 1.50 +V4A CAB CAC CAD 119.204 1.50 +V4A CAB CAC H11 120.478 1.50 +V4A CAD CAC H11 120.319 1.50 +V4A CAC CAD CAE 118.898 1.50 +V4A CAC CAD H12 120.657 1.50 +V4A CAE CAD H12 120.445 1.50 +V4A CAD CAE CAF 119.403 1.50 +V4A CAD CAE NBD 122.319 1.51 +V4A CAF CAE NBD 118.278 1.50 +V4A CAE CAF NAG 128.476 3.00 +V4A CAE CAF NAJ 123.426 1.50 +V4A NAG CAF NAJ 108.098 3.00 +V4A CAN CAH NAG 120.055 3.00 +V4A CAN CAH NAI 131.848 1.50 +V4A NAG CAH NAI 108.098 3.00 +V4A CAL CAK NAG 120.055 1.50 +V4A CAL CAK H13 120.320 1.69 +V4A NAG CAK H13 119.625 1.97 +V4A CAK CAL CAM 120.870 1.50 +V4A CAK CAL H14 119.398 1.50 +V4A CAM CAL H14 119.732 1.50 +V4A CAL CAM CAN 120.575 1.50 +V4A CAL CAM H15 119.830 1.50 +V4A CAN CAM H15 119.594 1.50 +V4A CAH CAN CAM 118.391 1.50 +V4A CAH CAN H16 120.855 1.50 +V4A CAM CAN H16 120.754 1.50 +V4A CAF NAG CAH 108.098 2.14 +V4A CAF NAG CAK 123.495 3.00 +V4A CAH NAG CAK 120.055 3.00 +V4A CAH NAI NAJ 106.688 1.50 +V4A CAF NAJ NAI 109.018 1.50 +V4A CAA NBD CAE 117.189 1.50 +V4A NAJ PT NBD 90.006 6.276 +V4A NAJ PT N3 180.0 5.025 +V4A NAJ PT N4 90.006 6.276 +V4A NBD PT N3 90.006 6.276 +V4A NBD PT N4 180.0 5.025 +V4A N3 PT N4 90.006 6.276 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V4A const_18 N4 C1 C2 C3 0.000 0.0 1 +V4A const_21 H1 C1 C2 H2 0.000 0.0 1 +V4A const_83 C2 C1 N4 C5 0.000 0.0 1 +V4A const_41 C7 N2 N3 C6 0.000 0.0 1 +V4A const_42 NBD CAA CAB CAC 0.000 0.0 1 +V4A const_45 H9 CAA CAB H10 0.000 0.0 1 +V4A const_91 CAB CAA NBD CAE 0.000 0.0 1 +V4A const_46 CAA CAB CAC CAD 0.000 0.0 1 +V4A const_49 H10 CAB CAC H11 0.000 0.0 1 +V4A const_50 CAB CAC CAD CAE 0.000 0.0 1 +V4A const_53 H11 CAC CAD H12 0.000 0.0 1 +V4A const_54 CAC CAD CAE NBD 0.000 0.0 1 +V4A const_57 H12 CAD CAE CAF 0.000 0.0 1 +V4A sp2_sp2_93 CAD CAE CAF NAG 180.000 5.0 2 +V4A sp2_sp2_96 NBD CAE CAF NAJ 180.000 5.0 2 +V4A const_58 CAD CAE NBD CAA 0.000 0.0 1 +V4A const_22 C1 C2 C3 C4 0.000 0.0 1 +V4A const_25 H2 C2 C3 H3 0.000 0.0 1 +V4A sp2_sp2_10 CAE CAF NAG CAH 180.000 20.0 2 +V4A const_97 NAG CAF NAJ NAI 0.000 0.0 1 +V4A const_66 NAG CAH CAN CAM 0.000 0.0 1 +V4A const_69 NAI CAH CAN H16 0.000 0.0 1 +V4A sp2_sp2_12 CAN CAH NAG CAF 180.000 20.0 2 +V4A const_63 NAG CAH NAI NAJ 0.000 0.0 1 +V4A const_78 NAG CAK CAL CAM 0.000 0.0 1 +V4A const_81 H13 CAK CAL H14 0.000 0.0 1 +V4A sp2_sp2_14 CAL CAK NAG CAF 180.000 20.0 2 +V4A const_74 CAK CAL CAM CAN 0.000 0.0 1 +V4A const_77 H14 CAL CAM H15 0.000 0.0 1 +V4A const_70 CAL CAM CAN CAH 0.000 0.0 1 +V4A const_73 H15 CAM CAN H16 0.000 0.0 1 +V4A const_65 CAH NAI NAJ CAF 0.000 0.0 1 +V4A const_26 C2 C3 C4 C5 0.000 0.0 1 +V4A const_29 H3 C3 C4 H4 0.000 0.0 1 +V4A const_30 C3 C4 C5 N4 0.000 0.0 1 +V4A const_33 H4 C4 C5 C6 0.000 0.0 1 +V4A const_34 C4 C5 N4 C1 0.000 0.0 1 +V4A sp2_sp2_85 C4 C5 C6 N1 180.000 5.0 2 +V4A sp2_sp2_88 N4 C5 C6 N3 180.000 5.0 2 +V4A sp2_sp2_5 C5 C6 N1 C7 180.000 20.0 2 +V4A const_89 N1 C6 N3 N2 0.000 0.0 1 +V4A const_sp2_sp2_1 C10 C11 C7 N1 0.000 0.0 1 +V4A const_sp2_sp2_4 H8 C11 C7 N2 0.000 0.0 1 +V4A sp2_sp2_7 C11 C7 N1 C6 180.000 20.0 2 +V4A const_39 N1 C7 N2 N3 0.000 0.0 1 +V4A sp2_sp2_1 C9 C8 N1 C6 180.000 20.0 2 +V4A const_13 N1 C8 C9 C10 0.000 0.0 1 +V4A const_16 H5 C8 C9 H6 0.000 0.0 1 +V4A const_sp2_sp2_9 C11 C10 C9 C8 0.000 0.0 1 +V4A const_12 H7 C10 C9 H6 0.000 0.0 1 +V4A const_sp2_sp2_5 C9 C10 C11 C7 0.000 0.0 1 +V4A const_sp2_sp2_8 H7 C10 C11 H8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V4A plan-1 C1 0.020 +V4A plan-1 C2 0.020 +V4A plan-1 C3 0.020 +V4A plan-1 C4 0.020 +V4A plan-1 C5 0.020 +V4A plan-1 C6 0.020 +V4A plan-1 H1 0.020 +V4A plan-1 H2 0.020 +V4A plan-1 H3 0.020 +V4A plan-1 H4 0.020 +V4A plan-1 N4 0.020 +V4A plan-2 C10 0.020 +V4A plan-2 C11 0.020 +V4A plan-2 C6 0.020 +V4A plan-2 C7 0.020 +V4A plan-2 C8 0.020 +V4A plan-2 C9 0.020 +V4A plan-2 H5 0.020 +V4A plan-2 H6 0.020 +V4A plan-2 H7 0.020 +V4A plan-2 H8 0.020 +V4A plan-2 N1 0.020 +V4A plan-2 N2 0.020 +V4A plan-3 C11 0.020 +V4A plan-3 C5 0.020 +V4A plan-3 C6 0.020 +V4A plan-3 C7 0.020 +V4A plan-3 C8 0.020 +V4A plan-3 N1 0.020 +V4A plan-3 N2 0.020 +V4A plan-3 N3 0.020 +V4A plan-4 CAA 0.020 +V4A plan-4 CAB 0.020 +V4A plan-4 CAC 0.020 +V4A plan-4 CAD 0.020 +V4A plan-4 CAE 0.020 +V4A plan-4 CAF 0.020 +V4A plan-4 H10 0.020 +V4A plan-4 H11 0.020 +V4A plan-4 H12 0.020 +V4A plan-4 H9 0.020 +V4A plan-4 NBD 0.020 +V4A plan-5 CAE 0.020 +V4A plan-5 CAF 0.020 +V4A plan-5 CAH 0.020 +V4A plan-5 CAK 0.020 +V4A plan-5 CAN 0.020 +V4A plan-5 NAG 0.020 +V4A plan-5 NAI 0.020 +V4A plan-5 NAJ 0.020 +V4A plan-6 CAF 0.020 +V4A plan-6 CAH 0.020 +V4A plan-6 CAK 0.020 +V4A plan-6 CAL 0.020 +V4A plan-6 CAM 0.020 +V4A plan-6 CAN 0.020 +V4A plan-6 H13 0.020 +V4A plan-6 H14 0.020 +V4A plan-6 H15 0.020 +V4A plan-6 H16 0.020 +V4A plan-6 NAG 0.020 +V4A plan-6 NAI 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V4A ring-1 C1 YES +V4A ring-1 C2 YES +V4A ring-1 C3 YES +V4A ring-1 C4 YES +V4A ring-1 C5 YES +V4A ring-1 N4 YES +V4A ring-2 C7 YES +V4A ring-2 C8 YES +V4A ring-2 C9 YES +V4A ring-2 C10 YES +V4A ring-2 C11 YES +V4A ring-2 N1 YES +V4A ring-3 C6 YES +V4A ring-3 C7 YES +V4A ring-3 N1 YES +V4A ring-3 N2 YES +V4A ring-3 N3 YES +V4A ring-4 CAA YES +V4A ring-4 CAB YES +V4A ring-4 CAC YES +V4A ring-4 CAD YES +V4A ring-4 CAE YES +V4A ring-4 NBD YES +V4A ring-5 CAF YES +V4A ring-5 CAH YES +V4A ring-5 NAG YES +V4A ring-5 NAI YES +V4A ring-5 NAJ YES +V4A ring-6 CAH YES +V4A ring-6 CAK YES +V4A ring-6 CAL YES +V4A ring-6 CAM YES +V4A ring-6 CAN YES +V4A ring-6 NAG YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V4A acedrg 290 "dictionary generator" +V4A acedrg_database 12 "data source" +V4A rdkit 2019.09.1 "Chemoinformatics tool" +V4A servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +V4A servalcat 0.4.62 'optimization tool' diff --git a/v/V4O.cif b/v/V4O.cif index cb541c18a8..4166a2785e 100644 --- a/v/V4O.cif +++ b/v/V4O.cif @@ -7,84 +7,315 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V4O V4O 'CYCLO-TETRAMETAVANADATE ' NON-POLYMER 16 16 . +V4O V4O v4o NON-POLYMER 1 1 '.' data_comp_V4O +_chem_comp.id V4O +_chem_comp.name CYCLO-TETRAMETAVANADATE +_chem_comp.type NON-POLYMER +_chem_comp.formula "O12 V4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -4 +_chem_comp.pdbx_initial_date 2000-07-20 +_chem_comp.pdbx_modified_date 2011-06-07 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 395.759 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code V4O +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag Y +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code ? +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -V4O O11 O O -1.000 0.000 0.000 0.000 -V4O V4 V V 0.000 -1.558 -0.466 0.534 -V4O O10 O O 0.000 -1.425 -1.415 1.951 -V4O O9 O O2 0.000 -2.570 1.037 0.881 -V4O V1 V V 0.000 -2.460 2.315 -0.442 -V4O O1 O O -1.000 -3.050 3.805 0.160 -V4O O0 O O 0.000 -0.826 2.501 -0.915 -V4O O8 O O2 0.000 -2.402 -1.432 -0.784 -V4O V3 V V 0.000 -4.210 -1.624 -0.573 -V4O O5 O O 0.000 -4.663 -1.072 0.983 -V4O O7 O O -1.000 -4.623 -3.278 -0.727 -V4O O6 O O2 0.000 -5.113 -0.650 -1.850 -V4O V2 V V 0.000 -5.126 1.156 -1.501 -V4O O2 O O 0.000 -5.484 1.425 0.151 -V4O O3 O O2 0.000 -3.457 1.809 -1.891 -V4O O4 O O -1.000 -6.297 1.928 -2.483 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -V4O O11 n/a V4 START -V4O V4 O11 O8 . -V4O O10 V4 . . -V4O O9 V4 V1 . -V4O V1 O9 O0 . -V4O O1 V1 . . -V4O O0 V1 . . -V4O O8 V4 V3 . -V4O V3 O8 O6 . -V4O O5 V3 . . -V4O O7 V3 . . -V4O O6 V3 V2 . -V4O V2 O6 O4 . -V4O O2 V2 . . -V4O O3 V2 . . -V4O O4 V2 . END -V4O V1 O3 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +V4O V1 V1 V V 0 1 N N N N N N 33.475 20.701 20.301 V1 V4O 1 +V4O O0 O0 O O 0 1 N N N N N N 32.942 19.152 20.102 O0 V4O 2 +V4O O1 O1 O O -1 1 N N N N N N 33.030 21.757 18.939 O1 V4O 3 +V4O V2 V2 V V 0 1 N N N N N N 31.850 22.694 22.420 V2 V4O 4 +V4O O2 O2 O O 0 1 N N N N N N 30.913 23.565 21.336 O2 V4O 5 +V4O O3 O3 O O 0 1 N N N N N N 32.520 21.197 21.774 O3 V4O 6 +V4O O4 O4 O O -1 1 N N N N N N 30.819 22.308 23.700 O4 V4O 7 +V4O V3 V3 V V 0 1 N N N N N N 34.177 25.210 23.025 V3 V4O 8 +V4O O5 O5 O O 0 1 N N N N N N 33.431 26.485 22.131 O5 V4O 9 +V4O O6 O6 O O 0 1 N N N N N N 33.152 23.784 23.063 O6 V4O 10 +V4O O7 O7 O O -1 1 N N N N N N 34.276 25.770 24.615 O7 V4O 11 +V4O V4 V4 V V 0 1 N N N N N N 36.736 24.039 21.171 V4 V4O 12 +V4O O8 O8 O O 0 1 N N N N N N 35.818 24.948 22.483 O8 V4O 13 +V4O O9 O9 O O 0 1 N N N N N N 35.805 23.069 19.964 O9 V4O 14 +V4O O10 O10 O O 0 1 N N N N N N 35 23 18 O10 V4O 15 +V4O O11 O11 O O -1 1 N N N N N N 30 25 19 O11 V4O 16 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V4O O0 V1 double 1.910 0.020 1.910 0.020 -V4O O1 V1 single 1.910 0.020 1.910 0.020 -V4O V1 O3 single 2.004 0.020 2.004 0.020 -V4O V1 O9 single 2.004 0.020 2.004 0.020 -V4O O2 V2 double 1.910 0.020 1.910 0.020 -V4O O3 V2 single 2.004 0.020 2.004 0.020 -V4O O4 V2 single 1.910 0.020 1.910 0.020 -V4O V2 O6 single 2.004 0.020 2.004 0.020 -V4O O5 V3 double 1.910 0.020 1.910 0.020 -V4O O6 V3 single 2.004 0.020 2.004 0.020 -V4O O7 V3 single 1.910 0.020 1.910 0.020 -V4O V3 O8 single 2.004 0.020 2.004 0.020 -V4O O8 V4 single 2.004 0.020 2.004 0.020 -V4O O9 V4 single 2.004 0.020 2.004 0.020 -V4O O10 V4 double 1.910 0.020 1.910 0.020 -V4O V4 O11 single 1.910 0.020 1.910 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +V4O V1 O0 DOUB N N 1 1.63 0.04 1.63 0.04 +V4O V1 O1 SING N N 2 1.63 0.04 1.63 0.04 +V4O V1 O3 SING N N 3 1.63 0.04 1.63 0.04 +V4O V1 O9 SING N N 4 1.63 0.04 1.63 0.04 +V4O V2 O2 DOUB N N 5 1.63 0.04 1.63 0.04 +V4O V2 O3 SING N N 6 1.63 0.04 1.63 0.04 +V4O V2 O4 SING N N 7 1.63 0.04 1.63 0.04 +V4O V2 O6 SING N N 8 1.63 0.04 1.63 0.04 +V4O V3 O5 DOUB N N 9 1.63 0.04 1.63 0.04 +V4O V3 O6 SING N N 10 1.63 0.04 1.63 0.04 +V4O V3 O7 SING N N 11 1.63 0.04 1.63 0.04 +V4O V3 O8 SING N N 12 1.63 0.04 1.63 0.04 +V4O V4 O8 SING N N 13 1.63 0.04 1.63 0.04 +V4O V4 O9 SING N N 14 1.63 0.04 1.63 0.04 +V4O V4 O10 DOUB N N 15 1.63 0.04 1.63 0.04 +V4O V4 O11 SING N N 16 1.63 0.04 1.63 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +V4O InChI InChI 1.03 InChI=1S/12O.4V/q;;;;;;;;4*-1;;;; +V4O InChIKey InChI 1.03 ACTPEXQBEHJTBO-UHFFFAOYSA-N +V4O SMILES_CANONICAL CACTVS 3.370 "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" +V4O SMILES CACTVS 3.370 "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" +V4O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-]" +V4O SMILES "OpenEye OEToolkits" 1.7.2 "[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-]" + +_pdbx_chem_comp_identifier.comp_id V4O +_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" +_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" +_pdbx_chem_comp_identifier.program_version 1.7.2 +_pdbx_chem_comp_identifier.identifier +"2,4,6,8-tetrakis(oxidanidyl)-1,3,5,7-tetraoxa-2$l^{5},4$l^{5},6$l^{5},8$l^{5}-tetravanadacyclooctane 2,4,6,8-tetraoxide" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +V4O 'Create component' 2000-07-20 RCSB +V4O 'Modify descriptor' 2011-06-04 RCSB +V4O 'Modify descriptor' 2011-06-07 RCSB +V4O 'Modify identifier' 2011-06-07 RCSB + +_pdbe_chem_comp_drugbank_details.comp_id V4O +_pdbe_chem_comp_drugbank_details.drugbank_id DB02147 +_pdbe_chem_comp_drugbank_details.type 'small molecule' +_pdbe_chem_comp_drugbank_details.name Cyclo-Tetrametavanadate +_pdbe_chem_comp_drugbank_details.description ? +_pdbe_chem_comp_drugbank_details.cas_number ? +_pdbe_chem_comp_drugbank_details.mechanism_of_action ? + +_pdbe_chem_comp_drugbank_classification.comp_id V4O +_pdbe_chem_comp_drugbank_classification.drugbank_id DB02147 +_pdbe_chem_comp_drugbank_classification.parent 'Miscellaneous orthovanadates' +_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds' +_pdbe_chem_comp_drugbank_classification.class 'Miscellaneous mixed metal/non-metals' +_pdbe_chem_comp_drugbank_classification.superclass 'Mixed metal/non-metal compounds' +_pdbe_chem_comp_drugbank_classification.description +'This compound belongs to the class of inorganic compounds known as miscellaneous orthovanadates. These are inorganic compounds in which the largest metallic oxoanion is orthovanadate, to which either no atom or a non metal atom is bonded.' + +_pdbe_chem_comp_drugbank_targets.comp_id V4O +_pdbe_chem_comp_drugbank_targets.drugbank_id DB02147 +_pdbe_chem_comp_drugbank_targets.name 'Mono-ADP-ribosyltransferase C3' +_pdbe_chem_comp_drugbank_targets.organism 'Clostridium botulinum D phage' +_pdbe_chem_comp_drugbank_targets.uniprot_id P15879 +_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown +_pdbe_chem_comp_drugbank_targets.ordinal 1 + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +V4O V1 V 7.061 -1.811 1 +V4O O0 O 7.061 -3.311 2 +V4O O1 O 8.121 -2.871 3 +V4O V2 V 4.500 -0.750 4 +V4O O2 O 3.000 -0.750 5 +V4O O3 O 5.561 -1.811 6 +V4O O4 O 3.439 -1.811 7 +V4O V3 V 5.561 1.811 8 +V4O O5 O 5.561 3.311 9 +V4O O6 O 4.500 0.750 10 +V4O O7 O 4.500 2.871 11 +V4O V4 V 8.121 0.750 12 +V4O O8 O 7.061 1.811 13 +V4O O9 O 8.121 -0.750 14 +V4O O10 O 9.182 1.811 15 +V4O O11 O 9.621 0.750 16 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +V4O V1 O0 DOUBLE NONE 1 +V4O V1 O1 SINGLE BEGINDASH 2 +V4O V1 O3 SINGLE NONE 3 +V4O V1 O9 SINGLE NONE 4 +V4O V2 O2 DOUBLE NONE 5 +V4O V2 O3 SINGLE NONE 6 +V4O V2 O4 SINGLE BEGINWEDGE 7 +V4O V2 O6 SINGLE NONE 8 +V4O V3 O5 DOUBLE NONE 9 +V4O V3 O6 SINGLE NONE 10 +V4O V3 O7 SINGLE BEGINWEDGE 11 +V4O V3 O8 SINGLE NONE 12 +V4O V4 O8 SINGLE NONE 13 +V4O V4 O9 SINGLE NONE 14 +V4O V4 O10 DOUBLE NONE 15 +V4O V4 O11 SINGLE BEGINWEDGE 16 + +_pdbe_chem_comp_substructure.comp_id V4O +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O=[V]1O[V](=O)O[V](=O)O[V](=O)O1' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8O.4V +_pdbe_chem_comp_substructure.substructure_inchikeys FPTABCKGASPIDZ-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +V4O V1 S1 1 +V4O O0 S1 1 +V4O V2 S1 1 +V4O O2 S1 1 +V4O O3 S1 1 +V4O V3 S1 1 +V4O O5 S1 1 +V4O O6 S1 1 +V4O V4 S1 1 +V4O O8 S1 1 +V4O O9 S1 1 +V4O O10 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id V4O +_pdbe_chem_comp_rdkit_properties.exactmw 391.730 +_pdbe_chem_comp_rdkit_properties.amw 395.756 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 12 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 12 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 16 +_pdbe_chem_comp_rdkit_properties.NumAtoms 16 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 100.502 +_pdbe_chem_comp_rdkit_properties.tpsa 197.440 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -5.515 +_pdbe_chem_comp_rdkit_properties.CrippenMR 7.086 +_pdbe_chem_comp_rdkit_properties.chi0v 12.275 +_pdbe_chem_comp_rdkit_properties.chi1v 12.044 +_pdbe_chem_comp_rdkit_properties.chi2v 13.600 +_pdbe_chem_comp_rdkit_properties.chi3v 13.600 +_pdbe_chem_comp_rdkit_properties.chi4v 12.508 +_pdbe_chem_comp_rdkit_properties.chi0n 6.688 +_pdbe_chem_comp_rdkit_properties.chi1n 2.921 +_pdbe_chem_comp_rdkit_properties.chi2n 0.800 +_pdbe_chem_comp_rdkit_properties.chi3n 0.800 +_pdbe_chem_comp_rdkit_properties.chi4n 0.550 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.218 +_pdbe_chem_comp_rdkit_properties.kappa1 15.276 +_pdbe_chem_comp_rdkit_properties.kappa2 4.399 +_pdbe_chem_comp_rdkit_properties.kappa3 4.837 +_pdbe_chem_comp_rdkit_properties.Phi 4.200 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +V4O UniChem DrugBank DB02147 +V4O UniChem PDBe V4O +V4O UniChem ChEBI 46272 +V4O UniChem PubChem 3393379 +V4O UniChem 'Probes And Drugs' PD008522 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +V4O V1 1.264 -1.877 -0.069 ETKDGv3 1 +V4O O0 0.953 -3.352 0.833 ETKDGv3 2 +V4O O1 2.709 -2.198 -1.365 ETKDGv3 3 +V4O V2 -1.731 -1.114 0.373 ETKDGv3 4 +V4O O2 -2.830 -2.483 0.332 ETKDGv3 5 +V4O O3 -0.367 -1.341 -1.027 ETKDGv3 6 +V4O O4 -0.883 -1.021 2.146 ETKDGv3 7 +V4O V3 -1.446 1.842 -0.650 ETKDGv3 8 +V4O O5 -0.830 1.286 -2.197 ETKDGv3 9 +V4O O6 -2.747 0.540 0.053 ETKDGv3 10 +V4O O7 -2.390 3.543 -0.944 ETKDGv3 11 +V4O V4 1.638 1.220 0.149 ETKDGv3 12 +V4O O8 -0.018 2.163 0.682 ETKDGv3 13 +V4O O9 1.805 -0.452 1.174 ETKDGv3 14 +V4O O10 1.704 0.875 -1.571 ETKDGv3 15 +V4O O11 3.168 2.371 0.605 ETKDGv3 16 loop_ _chem_comp_angle.comp_id @@ -93,63 +324,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V4O O11 V4 O10 109.783 3.000 -V4O O11 V4 O9 109.666 3.000 -V4O O11 V4 O8 109.716 3.000 -V4O O10 V4 O9 109.794 3.000 -V4O O10 V4 O8 109.736 3.000 -V4O O9 V4 O8 108.123 3.000 -V4O V4 O9 V1 120.000 3.000 -V4O O9 V1 O1 109.317 3.000 -V4O O9 V1 O0 109.339 3.000 -V4O O9 V1 O3 110.129 3.000 -V4O O1 V1 O0 109.339 3.000 -V4O O1 V1 O3 109.356 3.000 -V4O O0 V1 O3 109.345 3.000 -V4O V4 O8 V3 120.000 3.000 -V4O O8 V3 O5 109.389 3.000 -V4O O8 V3 O7 109.217 3.000 -V4O O8 V3 O6 110.399 3.000 -V4O O5 V3 O7 109.272 3.000 -V4O O5 V3 O6 109.268 3.000 -V4O O7 V3 O6 109.278 3.000 -V4O V3 O6 V2 120.000 3.000 -V4O O6 V2 O2 109.815 3.000 -V4O O6 V2 O3 107.625 3.000 -V4O O6 V2 O4 109.803 3.000 -V4O O2 V2 O3 109.869 3.000 -V4O O2 V2 O4 109.826 3.000 -V4O O3 V2 O4 109.872 3.000 -V4O V2 O3 V1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -V4O var_1 O11 V4 O9 V1 45.980 20.000 1 -V4O var_2 V4 O9 V1 O0 -44.406 20.000 1 -V4O var_3 O9 V1 O3 V2 45.028 20.000 1 -V4O var_4 O11 V4 O8 V3 -164.320 20.000 1 -V4O var_5 V4 O8 V3 O6 110.367 20.000 1 -V4O var_6 O8 V3 O6 V2 -75.876 20.000 1 -V4O var_7 V3 O6 V2 O4 -165.527 20.000 1 -V4O var_8 O6 V2 O3 V1 -109.568 20.000 1 +V4O O1 V1 O3 109.435 2.647 +V4O O1 V1 O0 109.435 2.647 +V4O O1 V1 O9 109.435 2.647 +V4O O3 V1 O0 109.435 2.647 +V4O O3 V1 O9 109.435 2.647 +V4O O0 V1 O9 109.435 2.647 +V4O O2 V2 O3 109.435 2.647 +V4O O2 V2 O4 109.435 2.647 +V4O O2 V2 O6 109.435 2.647 +V4O O3 V2 O4 109.435 2.647 +V4O O3 V2 O6 109.435 2.647 +V4O O4 V2 O6 109.435 2.647 +V4O O6 V3 O8 109.435 2.647 +V4O O6 V3 O7 109.435 2.647 +V4O O6 V3 O5 109.435 2.647 +V4O O8 V3 O7 109.435 2.647 +V4O O8 V3 O5 109.435 2.647 +V4O O7 V3 O5 109.435 2.647 +V4O O8 V4 O9 109.435 2.647 +V4O O8 V4 O10 109.435 2.647 +V4O O8 V4 O11 109.435 2.647 +V4O O9 V4 O10 109.435 2.647 +V4O O9 V4 O11 109.435 2.647 +V4O O10 V4 O11 109.435 2.647 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -V4O chir_01 V1 O9 O1 O0 both -V4O chir_02 V2 O6 O2 O3 both -V4O chir_03 V3 O8 O5 O7 both -V4O chir_04 V4 O11 O10 O9 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +V4O servalcat 0.4.62 'optimization tool' diff --git a/v/V70.cif b/v/V70.cif new file mode 100644 index 0000000000..26663d4efe --- /dev/null +++ b/v/V70.cif @@ -0,0 +1,685 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V70 V70 "ruthenium polypyridyl complex (delta enantiomer)" NON-POLYMER 68 44 . + +data_comp_V70 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V70 RU01 RU01 RU RU 4.00 -15.819 -12.259 -14.364 +V70 C01 C01 C CR66 0 -17.970 -12.806 -15.985 +V70 C02 C02 C CR66 0 -16.576 -13.168 -10.374 +V70 C03 C03 C CR6 0 -16.162 -12.644 -11.625 +V70 C04 C04 C CR66 0 -13.248 -12.830 -15.020 +V70 C05 C05 C CR16 0 -12.553 -14.991 -13.489 +V70 C06 C06 C CR16 0 -12.974 -9.896 -17.318 +V70 C07 C07 C CR6 0 -15.277 -11.581 -11.705 +V70 C08 C08 C CR66 0 -18.280 -11.537 -15.355 +V70 C09 C09 C CR66 0 -15.137 -11.470 -9.248 +V70 C10 C10 C CR66 0 -13.609 -11.685 -15.833 +V70 C11 C11 C CR66 0 -18.886 -13.351 -16.913 +V70 C12 C12 C CR16 0 -16.549 -14.594 -16.255 +V70 C13 C13 C CR66 0 -12.595 -11.000 -16.540 +V70 C14 C14 C CR66 0 -14.749 -10.976 -10.534 +V70 C15 C15 C CR16 0 -14.276 -9.521 -17.374 +V70 C16 C16 C CR66 0 -16.072 -12.591 -9.166 +V70 C17 C17 C CR66 0 -19.488 -10.883 -15.687 +V70 C18 C18 C CR16 0 -17.486 -14.260 -10.298 +V70 C19 C19 C CR16 0 -15.217 -10.255 -16.642 +V70 C20 C20 C CR16 0 -13.871 -14.532 -13.605 +V70 C21 C21 C CR16 0 -17.402 -15.203 -17.185 +V70 C22 C22 C CR16 0 -17.705 -9.851 -13.900 +V70 C23 C23 C CR66 0 -11.894 -13.227 -14.959 +V70 C24 C24 C CR16 0 -11.575 -14.338 -14.164 +V70 C25 C25 C CR16 0 -18.562 -14.579 -17.507 +V70 C26 C26 C CR16 0 -13.839 -9.884 -10.615 +V70 C27 C27 C CR16 0 -11.240 -11.442 -16.443 +V70 C28 C28 C CR16 0 -10.907 -12.499 -15.693 +V70 C29 C29 C CR16 0 -20.379 -11.478 -16.632 +V70 C30 C30 C CR16 0 -16.517 -13.153 -7.946 +V70 C31 C31 C CR16 0 -20.094 -12.649 -17.213 +V70 C32 C32 C CR16 0 -13.335 -9.307 -9.493 +V70 C33 C33 C CR16 0 -19.761 -9.658 -15.063 +V70 C34 C34 C CR16 0 -18.880 -9.138 -14.173 +V70 C35 C35 C CR16 0 -17.882 -14.760 -9.098 +V70 C36 C36 C CR16 0 -14.581 -10.831 -8.114 +V70 C37 C37 C CR16 0 -17.395 -14.205 -7.912 +V70 C38 C38 C CR16 0 -13.707 -9.782 -8.232 +V70 N01 N01 N NRD6 0 -14.914 -11.303 -15.890 +V70 N02 N02 N NSP -2 -14.913 -11.115 -12.971 +V70 N03 N03 N NRD6 0 -16.806 -13.436 -15.665 +V70 N04 N04 N NSP -2 -16.644 -13.196 -12.810 +V70 N05 N05 N NRD6 0 -17.397 -11.011 -14.460 +V70 N06 N06 N NRD6 0 -14.227 -13.490 -14.341 +V70 H01 H01 H H 0 -12.352 -15.738 -12.953 +V70 H02 H02 H H 0 -12.324 -9.418 -17.802 +V70 H03 H03 H H 0 -15.745 -15.032 -16.036 +V70 H04 H04 H H 0 -14.543 -8.782 -17.892 +V70 H05 H05 H H 0 -17.824 -14.646 -11.088 +V70 H06 H06 H H 0 -16.120 -9.989 -16.684 +V70 H07 H07 H H 0 -14.546 -14.990 -13.134 +V70 H08 H08 H H 0 -17.173 -16.027 -17.576 +V70 H09 H09 H H 0 -17.097 -9.485 -13.281 +V70 H10 H10 H H 0 -10.682 -14.628 -14.101 +V70 H11 H11 H H 0 -19.151 -14.969 -18.128 +V70 H25 H25 H H 0 -13.578 -9.552 -11.457 +V70 H12 H12 H H 0 -10.571 -10.979 -16.918 +V70 H13 H13 H H 0 -10.007 -12.772 -15.646 +V70 H14 H14 H H 0 -21.182 -11.035 -16.847 +V70 H15 H15 H H 0 -16.210 -12.803 -7.127 +V70 H16 H16 H H 0 -20.698 -13.020 -17.833 +V70 H17 H17 H H 0 -12.733 -8.584 -9.565 +V70 H18 H18 H H 0 -20.557 -9.197 -15.263 +V70 H19 H19 H H 0 -19.052 -8.317 -13.748 +V70 H20 H20 H H 0 -18.486 -15.485 -9.066 +V70 H21 H21 H H 0 -14.810 -11.124 -7.249 +V70 H22 H22 H H 0 -17.673 -14.556 -7.081 +V70 H23 H23 H H 0 -13.354 -9.377 -7.456 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V70 C01 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V70 C02 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +V70 C03 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +V70 C04 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V70 C05 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V70 C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V70 C07 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(N){1|H<1>,4|C<3>} +V70 C08 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V70 C09 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +V70 C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V70 C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V70 C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V70 C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<1>,2|H<1>,3|C<3>} +V70 C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V70 C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<1>,3|H<1>,4|C<3>} +V70 C17 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V70 C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +V70 C19 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V70 C22 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C23 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V70 C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V70 C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V70 C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<1>,3|C<3>} +V70 C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V70 C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V70 C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V70 C30 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +V70 C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V70 C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V70 C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V70 C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C36 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +V70 C37 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 C38 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V70 N01 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V70 N02 N(C[6a]C[6a,6a]C[6a]) +V70 N03 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V70 N04 N(C[6a]C[6a,6a]C[6a]) +V70 N05 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V70 N06 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V70 H01 H(C[6a]C[6a]2) +V70 H02 H(C[6a]C[6a,6a]C[6a]) +V70 H03 H(C[6a]C[6a]N[6a]) +V70 H04 H(C[6a]C[6a]2) +V70 H05 H(C[6a]C[6a,6a]C[6a]) +V70 H06 H(C[6a]C[6a]N[6a]) +V70 H07 H(C[6a]C[6a]N[6a]) +V70 H08 H(C[6a]C[6a]2) +V70 H09 H(C[6a]C[6a]N[6a]) +V70 H10 H(C[6a]C[6a,6a]C[6a]) +V70 H11 H(C[6a]C[6a,6a]C[6a]) +V70 H25 H(C[6a]C[6a,6a]C[6a]) +V70 H12 H(C[6a]C[6a,6a]C[6a]) +V70 H13 H(C[6a]C[6a,6a]C[6a]) +V70 H14 H(C[6a]C[6a,6a]C[6a]) +V70 H15 H(C[6a]C[6a,6a]C[6a]) +V70 H16 H(C[6a]C[6a,6a]C[6a]) +V70 H17 H(C[6a]C[6a]2) +V70 H18 H(C[6a]C[6a,6a]C[6a]) +V70 H19 H(C[6a]C[6a]2) +V70 H20 H(C[6a]C[6a]2) +V70 H21 H(C[6a]C[6a,6a]C[6a]) +V70 H22 H(C[6a]C[6a]2) +V70 H23 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V70 N01 RU01 SING n 2.07 0.06 2.07 0.06 +V70 N02 RU01 SING n 2.07 0.06 2.07 0.06 +V70 N03 RU01 SING n 2.07 0.06 2.07 0.06 +V70 N04 RU01 SING n 2.07 0.06 2.07 0.06 +V70 N05 RU01 SING n 2.07 0.06 2.07 0.06 +V70 N06 RU01 SING n 2.07 0.06 2.07 0.06 +V70 C01 C08 SINGLE y 1.445 0.0118 1.445 0.0118 +V70 C01 C11 SINGLE y 1.411 0.0106 1.411 0.0106 +V70 C01 N03 DOUBLE y 1.358 0.0123 1.358 0.0123 +V70 C02 C03 DOUBLE y 1.415 0.0134 1.415 0.0134 +V70 C02 C16 SINGLE y 1.428 0.0113 1.428 0.0113 +V70 C02 C18 SINGLE y 1.421 0.0103 1.421 0.0103 +V70 C03 C07 SINGLE y 1.380 0.0149 1.380 0.0149 +V70 C03 N04 SINGLE n 1.388 0.0200 1.388 0.0200 +V70 C04 C10 SINGLE y 1.445 0.0118 1.445 0.0118 +V70 C04 C23 SINGLE y 1.411 0.0106 1.411 0.0106 +V70 C04 N06 DOUBLE y 1.358 0.0123 1.358 0.0123 +V70 C05 C20 DOUBLE y 1.402 0.0103 1.402 0.0103 +V70 C05 C24 SINGLE y 1.357 0.0130 1.357 0.0130 +V70 C06 C13 SINGLE y 1.402 0.0145 1.402 0.0145 +V70 C06 C15 DOUBLE y 1.357 0.0130 1.357 0.0130 +V70 C07 C14 DOUBLE y 1.415 0.0134 1.415 0.0134 +V70 C07 N02 SINGLE n 1.388 0.0200 1.388 0.0200 +V70 C08 C17 DOUBLE y 1.411 0.0106 1.411 0.0106 +V70 C08 N05 SINGLE y 1.358 0.0123 1.358 0.0123 +V70 C09 C14 SINGLE y 1.428 0.0113 1.428 0.0113 +V70 C09 C16 DOUBLE y 1.455 0.0100 1.455 0.0100 +V70 C09 C36 SINGLE y 1.409 0.0100 1.409 0.0100 +V70 C10 C13 DOUBLE y 1.411 0.0106 1.411 0.0106 +V70 C10 N01 SINGLE y 1.358 0.0123 1.358 0.0123 +V70 C11 C25 DOUBLE y 1.402 0.0145 1.402 0.0145 +V70 C11 C31 SINGLE y 1.430 0.0157 1.430 0.0157 +V70 C12 C21 DOUBLE y 1.402 0.0103 1.402 0.0103 +V70 C12 N03 SINGLE y 1.325 0.0104 1.325 0.0104 +V70 C13 C27 SINGLE y 1.430 0.0157 1.430 0.0157 +V70 C14 C26 SINGLE y 1.421 0.0103 1.421 0.0103 +V70 C15 C19 SINGLE y 1.402 0.0103 1.402 0.0103 +V70 C16 C30 SINGLE y 1.409 0.0100 1.409 0.0100 +V70 C17 C29 SINGLE y 1.430 0.0157 1.430 0.0157 +V70 C17 C33 SINGLE y 1.402 0.0145 1.402 0.0145 +V70 C18 C35 DOUBLE y 1.362 0.0128 1.362 0.0128 +V70 C19 N01 DOUBLE y 1.325 0.0104 1.325 0.0104 +V70 C20 N06 SINGLE y 1.325 0.0104 1.325 0.0104 +V70 C21 C25 SINGLE y 1.357 0.0130 1.357 0.0130 +V70 C22 C34 SINGLE y 1.402 0.0103 1.402 0.0103 +V70 C22 N05 DOUBLE y 1.325 0.0104 1.325 0.0104 +V70 C23 C24 DOUBLE y 1.402 0.0145 1.402 0.0145 +V70 C23 C28 SINGLE y 1.430 0.0157 1.430 0.0157 +V70 C26 C32 DOUBLE y 1.362 0.0128 1.362 0.0128 +V70 C27 C28 DOUBLE y 1.341 0.0158 1.341 0.0158 +V70 C29 C31 DOUBLE y 1.341 0.0158 1.341 0.0158 +V70 C30 C37 DOUBLE y 1.371 0.0100 1.371 0.0100 +V70 C32 C38 SINGLE y 1.402 0.0144 1.402 0.0144 +V70 C33 C34 DOUBLE y 1.357 0.0130 1.357 0.0130 +V70 C35 C37 SINGLE y 1.402 0.0144 1.402 0.0144 +V70 C36 C38 DOUBLE y 1.371 0.0100 1.371 0.0100 +V70 C05 H01 SINGLE n 1.085 0.0150 0.941 0.0183 +V70 C06 H02 SINGLE n 1.085 0.0150 0.941 0.0175 +V70 C12 H03 SINGLE n 1.085 0.0150 0.942 0.0200 +V70 C15 H04 SINGLE n 1.085 0.0150 0.941 0.0183 +V70 C18 H05 SINGLE n 1.085 0.0150 0.943 0.0187 +V70 C19 H06 SINGLE n 1.085 0.0150 0.942 0.0200 +V70 C20 H07 SINGLE n 1.085 0.0150 0.942 0.0200 +V70 C21 H08 SINGLE n 1.085 0.0150 0.941 0.0183 +V70 C22 H09 SINGLE n 1.085 0.0150 0.942 0.0200 +V70 C24 H10 SINGLE n 1.085 0.0150 0.941 0.0175 +V70 C25 H11 SINGLE n 1.085 0.0150 0.941 0.0175 +V70 C26 H25 SINGLE n 1.085 0.0150 0.943 0.0187 +V70 C27 H12 SINGLE n 1.085 0.0150 0.942 0.0181 +V70 C28 H13 SINGLE n 1.085 0.0150 0.942 0.0181 +V70 C29 H14 SINGLE n 1.085 0.0150 0.942 0.0181 +V70 C30 H15 SINGLE n 1.085 0.0150 0.947 0.0200 +V70 C31 H16 SINGLE n 1.085 0.0150 0.942 0.0181 +V70 C32 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +V70 C33 H18 SINGLE n 1.085 0.0150 0.941 0.0175 +V70 C34 H19 SINGLE n 1.085 0.0150 0.941 0.0183 +V70 C35 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +V70 C36 H21 SINGLE n 1.085 0.0150 0.947 0.0200 +V70 C37 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +V70 C38 H23 SINGLE n 1.085 0.0150 0.944 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V70 RU01 N02 C07 120.00 5.0 +V70 RU01 N04 C03 120.00 5.0 +V70 C08 C01 C11 119.168 1.50 +V70 C08 C01 N03 118.538 1.50 +V70 C11 C01 N03 122.294 1.50 +V70 C03 C02 C16 119.318 1.50 +V70 C03 C02 C18 121.425 3.00 +V70 C16 C02 C18 119.257 1.50 +V70 C02 C03 C07 120.317 1.50 +V70 C02 C03 N04 119.978 2.81 +V70 C07 C03 N04 119.705 1.83 +V70 C10 C04 C23 119.168 1.50 +V70 C10 C04 N06 118.538 1.50 +V70 C23 C04 N06 122.294 1.50 +V70 C20 C05 C24 118.847 1.50 +V70 C20 C05 H01 120.469 1.50 +V70 C24 C05 H01 120.684 1.50 +V70 C13 C06 C15 119.906 1.50 +V70 C13 C06 H02 119.879 1.50 +V70 C15 C06 H02 120.215 1.50 +V70 C03 C07 C14 120.317 1.50 +V70 C03 C07 N02 119.705 1.83 +V70 C14 C07 N02 119.978 2.81 +V70 C01 C08 C17 119.168 1.50 +V70 C01 C08 N05 118.538 1.50 +V70 C17 C08 N05 122.294 1.50 +V70 C14 C09 C16 120.365 1.50 +V70 C14 C09 C36 117.951 1.50 +V70 C16 C09 C36 121.684 1.50 +V70 C04 C10 C13 119.168 1.50 +V70 C04 C10 N01 118.538 1.50 +V70 C13 C10 N01 122.294 1.50 +V70 C01 C11 C25 117.382 1.50 +V70 C01 C11 C31 119.665 1.50 +V70 C25 C11 C31 122.953 1.50 +V70 C21 C12 N03 124.025 1.50 +V70 C21 C12 H03 118.192 1.50 +V70 N03 C12 H03 117.783 1.50 +V70 C06 C13 C10 117.382 1.50 +V70 C06 C13 C27 122.953 1.50 +V70 C10 C13 C27 119.665 1.50 +V70 C07 C14 C09 119.318 1.50 +V70 C07 C14 C26 121.425 3.00 +V70 C09 C14 C26 119.257 1.50 +V70 C06 C15 C19 118.847 1.50 +V70 C06 C15 H04 120.684 1.50 +V70 C19 C15 H04 120.469 1.50 +V70 C02 C16 C09 120.365 1.50 +V70 C02 C16 C30 117.951 1.50 +V70 C09 C16 C30 121.684 1.50 +V70 C08 C17 C29 119.660 1.50 +V70 C08 C17 C33 117.387 1.50 +V70 C29 C17 C33 122.953 1.50 +V70 C02 C18 C35 120.927 1.50 +V70 C02 C18 H05 119.522 1.50 +V70 C35 C18 H05 119.551 1.50 +V70 C15 C19 N01 124.025 1.50 +V70 C15 C19 H06 118.192 1.50 +V70 N01 C19 H06 117.783 1.50 +V70 C05 C20 N06 124.025 1.50 +V70 C05 C20 H07 118.192 1.50 +V70 N06 C20 H07 117.783 1.50 +V70 C12 C21 C25 118.847 1.50 +V70 C12 C21 H08 120.469 1.50 +V70 C25 C21 H08 120.684 1.50 +V70 C34 C22 N05 124.025 1.50 +V70 C34 C22 H09 118.192 1.50 +V70 N05 C22 H09 117.783 1.50 +V70 C04 C23 C24 117.382 1.50 +V70 C04 C23 C28 119.665 1.50 +V70 C24 C23 C28 122.953 1.50 +V70 C05 C24 C23 119.906 1.50 +V70 C05 C24 H10 120.215 1.50 +V70 C23 C24 H10 119.879 1.50 +V70 C11 C25 C21 119.906 1.50 +V70 C11 C25 H11 119.879 1.50 +V70 C21 C25 H11 120.215 1.50 +V70 C14 C26 C32 120.927 1.50 +V70 C14 C26 H25 119.522 1.50 +V70 C32 C26 H25 119.551 1.50 +V70 C13 C27 C28 121.167 1.50 +V70 C13 C27 H12 119.198 1.50 +V70 C28 C27 H12 119.635 1.50 +V70 C23 C28 C27 121.167 1.50 +V70 C23 C28 H13 119.198 1.50 +V70 C27 C28 H13 119.635 1.50 +V70 C17 C29 C31 121.167 1.50 +V70 C17 C29 H14 119.198 1.50 +V70 C31 C29 H14 119.635 1.50 +V70 C16 C30 C37 121.309 1.50 +V70 C16 C30 H15 119.370 1.50 +V70 C37 C30 H15 119.321 1.50 +V70 C11 C31 C29 121.167 1.50 +V70 C11 C31 H16 119.198 1.50 +V70 C29 C31 H16 119.635 1.50 +V70 C26 C32 C38 120.289 1.50 +V70 C26 C32 H17 119.871 1.50 +V70 C38 C32 H17 119.840 1.50 +V70 C17 C33 C34 119.906 1.50 +V70 C17 C33 H18 119.879 1.50 +V70 C34 C33 H18 120.215 1.50 +V70 C22 C34 C33 118.847 1.50 +V70 C22 C34 H19 120.469 1.50 +V70 C33 C34 H19 120.684 1.50 +V70 C18 C35 C37 120.289 1.50 +V70 C18 C35 H20 119.871 1.50 +V70 C37 C35 H20 119.840 1.50 +V70 C09 C36 C38 121.309 1.50 +V70 C09 C36 H21 119.370 1.50 +V70 C38 C36 H21 119.321 1.50 +V70 C30 C37 C35 120.267 1.50 +V70 C30 C37 H22 119.850 1.50 +V70 C35 C37 H22 119.883 1.50 +V70 C32 C38 C36 120.267 1.50 +V70 C32 C38 H23 119.883 1.50 +V70 C36 C38 H23 119.850 1.50 +V70 C10 N01 C19 117.541 1.50 +V70 C01 N03 C12 117.541 1.50 +V70 C08 N05 C22 117.541 1.50 +V70 C04 N06 C20 117.541 1.50 +V70 N01 RU01 N02 90.003 2.689 +V70 N01 RU01 N03 90.003 2.689 +V70 N01 RU01 N04 180.0 3.121 +V70 N01 RU01 N05 90.003 2.689 +V70 N01 RU01 N06 90.003 2.689 +V70 N02 RU01 N03 180.0 3.121 +V70 N02 RU01 N04 90.003 2.689 +V70 N02 RU01 N05 90.003 2.689 +V70 N02 RU01 N06 90.003 2.689 +V70 N03 RU01 N04 90.003 2.689 +V70 N03 RU01 N05 90.003 2.689 +V70 N03 RU01 N06 90.003 2.689 +V70 N04 RU01 N05 90.003 2.689 +V70 N04 RU01 N06 90.003 2.689 +V70 N05 RU01 N06 180.0 3.121 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V70 const_21 C08 C01 C11 C31 0.000 0.0 1 +V70 const_24 N03 C01 C11 C25 0.000 0.0 1 +V70 const_159 C11 C01 N03 C12 0.000 0.0 1 +V70 const_sp2_sp2_1 C11 C01 C08 C17 0.000 0.0 1 +V70 const_sp2_sp2_4 N03 C01 C08 N05 0.000 0.0 1 +V70 const_25 C01 C11 C25 C21 0.000 0.0 1 +V70 const_28 C31 C11 C25 H11 0.000 0.0 1 +V70 const_17 C01 C11 C31 C29 0.000 0.0 1 +V70 const_20 C25 C11 C31 H16 0.000 0.0 1 +V70 const_33 N03 C12 C21 C25 0.000 0.0 1 +V70 const_36 H03 C12 C21 H08 0.000 0.0 1 +V70 const_37 C21 C12 N03 C01 0.000 0.0 1 +V70 const_105 C10 C13 C27 C28 0.000 0.0 1 +V70 const_108 C06 C13 C27 H12 0.000 0.0 1 +V70 const_143 C09 C14 C26 C32 0.000 0.0 1 +V70 const_146 C07 C14 C26 H25 0.000 0.0 1 +V70 const_125 C06 C15 C19 N01 0.000 0.0 1 +V70 const_128 H04 C15 C19 H06 0.000 0.0 1 +V70 const_63 C02 C16 C30 C37 0.000 0.0 1 +V70 const_66 C09 C16 C30 H15 0.000 0.0 1 +V70 const_sp2_sp2_9 C08 C17 C29 C31 0.000 0.0 1 +V70 const_12 C33 C17 C29 H14 0.000 0.0 1 +V70 const_129 C08 C17 C33 C34 0.000 0.0 1 +V70 const_132 C29 C17 C33 H18 0.000 0.0 1 +V70 const_75 C02 C18 C35 C37 0.000 0.0 1 +V70 const_78 H05 C18 C35 H20 0.000 0.0 1 +V70 const_123 C15 C19 N01 C10 0.000 0.0 1 +V70 const_95 C05 C20 N06 C04 0.000 0.0 1 +V70 const_59 C03 C02 C16 C09 0.000 0.0 1 +V70 const_62 C18 C02 C16 C30 0.000 0.0 1 +V70 const_161 C16 C02 C18 C35 0.000 0.0 1 +V70 const_164 C03 C02 C18 H05 0.000 0.0 1 +V70 const_39 C16 C02 C03 C07 0.000 0.0 1 +V70 const_42 C18 C02 C03 N04 0.000 0.0 1 +V70 const_29 C12 C21 C25 C11 0.000 0.0 1 +V70 const_32 H08 C21 C25 H11 0.000 0.0 1 +V70 const_137 N05 C22 C34 C33 0.000 0.0 1 +V70 const_140 H09 C22 C34 H19 0.000 0.0 1 +V70 const_141 C34 C22 N05 C08 0.000 0.0 1 +V70 const_83 C04 C23 C24 C05 0.000 0.0 1 +V70 const_86 C28 C23 C24 H10 0.000 0.0 1 +V70 const_113 C04 C23 C28 C27 0.000 0.0 1 +V70 const_116 C24 C23 C28 H13 0.000 0.0 1 +V70 const_147 C14 C26 C32 C38 0.000 0.0 1 +V70 const_150 H25 C26 C32 H17 0.000 0.0 1 +V70 const_109 C13 C27 C28 C23 0.000 0.0 1 +V70 const_112 H12 C27 C28 H13 0.000 0.0 1 +V70 const_13 C17 C29 C31 C11 0.000 0.0 1 +V70 const_16 H14 C29 C31 H16 0.000 0.0 1 +V70 const_67 C16 C30 C37 C35 0.000 0.0 1 +V70 const_70 H15 C30 C37 H22 0.000 0.0 1 +V70 const_43 C02 C03 C07 C14 0.000 0.0 1 +V70 const_46 N04 C03 C07 N02 0.000 0.0 1 +V70 const_151 C26 C32 C38 C36 0.000 0.0 1 +V70 const_154 H17 C32 C38 H23 0.000 0.0 1 +V70 const_133 C17 C33 C34 C22 0.000 0.0 1 +V70 const_136 H18 C33 C34 H19 0.000 0.0 1 +V70 const_71 C18 C35 C37 C30 0.000 0.0 1 +V70 const_74 H20 C35 C37 H22 0.000 0.0 1 +V70 const_155 C09 C36 C38 C32 0.000 0.0 1 +V70 const_158 H21 C36 C38 H23 0.000 0.0 1 +V70 const_79 C10 C04 C23 C28 0.000 0.0 1 +V70 const_82 N06 C04 C23 C24 0.000 0.0 1 +V70 const_165 C23 C04 N06 C20 0.000 0.0 1 +V70 const_97 C23 C04 C10 C13 0.000 0.0 1 +V70 const_100 N06 C04 C10 N01 0.000 0.0 1 +V70 const_91 C24 C05 C20 N06 0.000 0.0 1 +V70 const_94 H01 C05 C20 H07 0.000 0.0 1 +V70 const_87 C20 C05 C24 C23 0.000 0.0 1 +V70 const_90 H01 C05 C24 H10 0.000 0.0 1 +V70 const_117 C15 C06 C13 C10 0.000 0.0 1 +V70 const_120 H02 C06 C13 C27 0.000 0.0 1 +V70 const_167 C13 C06 C15 C19 0.000 0.0 1 +V70 const_170 H02 C06 C15 H04 0.000 0.0 1 +V70 const_47 C03 C07 C14 C09 0.000 0.0 1 +V70 const_50 N02 C07 C14 C26 0.000 0.0 1 +V70 const_sp2_sp2_5 C01 C08 C17 C29 0.000 0.0 1 +V70 const_sp2_sp2_8 N05 C08 C17 C33 0.000 0.0 1 +V70 const_171 C17 C08 N05 C22 0.000 0.0 1 +V70 const_51 C16 C09 C14 C07 0.000 0.0 1 +V70 const_54 C36 C09 C14 C26 0.000 0.0 1 +V70 const_55 C14 C09 C16 C02 0.000 0.0 1 +V70 const_58 C36 C09 C16 C30 0.000 0.0 1 +V70 const_173 C14 C09 C36 C38 0.000 0.0 1 +V70 const_176 C16 C09 C36 H21 0.000 0.0 1 +V70 const_101 C04 C10 C13 C27 0.000 0.0 1 +V70 const_104 N01 C10 C13 C06 0.000 0.0 1 +V70 const_121 C13 C10 N01 C19 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V70 plan-1 C01 0.020 +V70 plan-1 C08 0.020 +V70 plan-1 C11 0.020 +V70 plan-1 C12 0.020 +V70 plan-1 C21 0.020 +V70 plan-1 C25 0.020 +V70 plan-1 C31 0.020 +V70 plan-1 H03 0.020 +V70 plan-1 H08 0.020 +V70 plan-1 H11 0.020 +V70 plan-1 N03 0.020 +V70 plan-2 C01 0.020 +V70 plan-2 C08 0.020 +V70 plan-2 C11 0.020 +V70 plan-2 C17 0.020 +V70 plan-2 C25 0.020 +V70 plan-2 C29 0.020 +V70 plan-2 C31 0.020 +V70 plan-2 C33 0.020 +V70 plan-2 H14 0.020 +V70 plan-2 H16 0.020 +V70 plan-2 N03 0.020 +V70 plan-2 N05 0.020 +V70 plan-3 C04 0.020 +V70 plan-3 C06 0.020 +V70 plan-3 C10 0.020 +V70 plan-3 C13 0.020 +V70 plan-3 C15 0.020 +V70 plan-3 C19 0.020 +V70 plan-3 C27 0.020 +V70 plan-3 H02 0.020 +V70 plan-3 H04 0.020 +V70 plan-3 H06 0.020 +V70 plan-3 N01 0.020 +V70 plan-4 C04 0.020 +V70 plan-4 C06 0.020 +V70 plan-4 C10 0.020 +V70 plan-4 C13 0.020 +V70 plan-4 C23 0.020 +V70 plan-4 C24 0.020 +V70 plan-4 C27 0.020 +V70 plan-4 C28 0.020 +V70 plan-4 H12 0.020 +V70 plan-4 H13 0.020 +V70 plan-4 N01 0.020 +V70 plan-4 N06 0.020 +V70 plan-5 C02 0.020 +V70 plan-5 C03 0.020 +V70 plan-5 C07 0.020 +V70 plan-5 C09 0.020 +V70 plan-5 C14 0.020 +V70 plan-5 C16 0.020 +V70 plan-5 C18 0.020 +V70 plan-5 C26 0.020 +V70 plan-5 C30 0.020 +V70 plan-5 C36 0.020 +V70 plan-5 N02 0.020 +V70 plan-5 N04 0.020 +V70 plan-6 C07 0.020 +V70 plan-6 C09 0.020 +V70 plan-6 C14 0.020 +V70 plan-6 C16 0.020 +V70 plan-6 C26 0.020 +V70 plan-6 C32 0.020 +V70 plan-6 C36 0.020 +V70 plan-6 C38 0.020 +V70 plan-6 H17 0.020 +V70 plan-6 H21 0.020 +V70 plan-6 H23 0.020 +V70 plan-6 H25 0.020 +V70 plan-7 C02 0.020 +V70 plan-7 C03 0.020 +V70 plan-7 C09 0.020 +V70 plan-7 C16 0.020 +V70 plan-7 C18 0.020 +V70 plan-7 C30 0.020 +V70 plan-7 C35 0.020 +V70 plan-7 C37 0.020 +V70 plan-7 H05 0.020 +V70 plan-7 H15 0.020 +V70 plan-7 H20 0.020 +V70 plan-7 H22 0.020 +V70 plan-8 C01 0.020 +V70 plan-8 C08 0.020 +V70 plan-8 C17 0.020 +V70 plan-8 C22 0.020 +V70 plan-8 C29 0.020 +V70 plan-8 C33 0.020 +V70 plan-8 C34 0.020 +V70 plan-8 H09 0.020 +V70 plan-8 H18 0.020 +V70 plan-8 H19 0.020 +V70 plan-8 N05 0.020 +V70 plan-9 C04 0.020 +V70 plan-9 C05 0.020 +V70 plan-9 C10 0.020 +V70 plan-9 C20 0.020 +V70 plan-9 C23 0.020 +V70 plan-9 C24 0.020 +V70 plan-9 C28 0.020 +V70 plan-9 H01 0.020 +V70 plan-9 H07 0.020 +V70 plan-9 H10 0.020 +V70 plan-9 N06 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V70 ring-1 C01 YES +V70 ring-1 C11 YES +V70 ring-1 C12 YES +V70 ring-1 C21 YES +V70 ring-1 C25 YES +V70 ring-1 N03 YES +V70 ring-2 C01 YES +V70 ring-2 C08 YES +V70 ring-2 C11 YES +V70 ring-2 C17 YES +V70 ring-2 C29 YES +V70 ring-2 C31 YES +V70 ring-3 C06 YES +V70 ring-3 C10 YES +V70 ring-3 C13 YES +V70 ring-3 C15 YES +V70 ring-3 C19 YES +V70 ring-3 N01 YES +V70 ring-4 C04 YES +V70 ring-4 C10 YES +V70 ring-4 C13 YES +V70 ring-4 C23 YES +V70 ring-4 C27 YES +V70 ring-4 C28 YES +V70 ring-5 C02 YES +V70 ring-5 C03 YES +V70 ring-5 C07 YES +V70 ring-5 C09 YES +V70 ring-5 C14 YES +V70 ring-5 C16 YES +V70 ring-6 C09 YES +V70 ring-6 C14 YES +V70 ring-6 C26 YES +V70 ring-6 C32 YES +V70 ring-6 C36 YES +V70 ring-6 C38 YES +V70 ring-7 C02 YES +V70 ring-7 C16 YES +V70 ring-7 C18 YES +V70 ring-7 C30 YES +V70 ring-7 C35 YES +V70 ring-7 C37 YES +V70 ring-8 C08 YES +V70 ring-8 C17 YES +V70 ring-8 C22 YES +V70 ring-8 C33 YES +V70 ring-8 C34 YES +V70 ring-8 N05 YES +V70 ring-9 C04 YES +V70 ring-9 C05 YES +V70 ring-9 C20 YES +V70 ring-9 C23 YES +V70 ring-9 C24 YES +V70 ring-9 N06 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V70 acedrg 289 "dictionary generator" +V70 acedrg_database 12 "data source" +V70 rdkit 2019.09.1 "Chemoinformatics tool" +V70 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +V70 servalcat 0.4.62 'optimization tool' diff --git a/v/VA3.cif b/v/VA3.cif index 71dc7f93ec..a05151c3b7 100644 --- a/v/VA3.cif +++ b/v/VA3.cif @@ -7,70 +7,235 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VA3 VA3 'TRIVANADATE ' NON-POLYMER 12 11 . +VA3 VA3 va3 NON-POLYMER 1 1 '.' data_comp_VA3 +_chem_comp.id VA3 +_chem_comp.name TRIVANADATE +_chem_comp.type NON-POLYMER +_chem_comp.formula "O8 V3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -1 +_chem_comp.pdbx_initial_date 2002-08-08 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 280.820 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code VA3 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1H2F +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -VA3 O8 O O 0.000 0.000 0.000 0.000 -VA3 V3 V V 0.000 -1.514 0.940 -0.458 -VA3 O7 O O 0.000 -1.172 2.744 -0.348 -VA3 O6 O O2 0.000 -2.880 0.502 0.695 -VA3 V2 V V 0.000 -3.413 -1.205 0.263 -VA3 O4 O O -1.000 -2.812 -1.993 -1.287 -VA3 O2 O OH1 0.000 -1.966 -1.887 1.173 -VA3 HO2 H H 0.000 -1.390 -1.266 1.578 -VA3 O3 O O2 0.000 -4.860 -0.524 -0.646 -VA3 V1 V V 0.000 -6.290 -0.582 0.511 -VA3 O0 O O 0.000 -6.005 0.591 1.900 -VA3 O9 O O 0.000 -7.824 -0.108 -0.387 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -VA3 O8 n/a V3 START -VA3 V3 O8 O6 . -VA3 O7 V3 . . -VA3 O6 V3 V2 . -VA3 V2 O6 O3 . -VA3 O4 V2 . . -VA3 O2 V2 HO2 . -VA3 HO2 O2 . . -VA3 O3 V2 V1 . -VA3 V1 O3 O9 . -VA3 O0 V1 . . -VA3 O9 V1 . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +VA3 V1 V1 V V 0 1 N N N N N N 58.157 -29.624 -12.199 V1 VA3 1 +VA3 O0 O0 O O 0 1 N N N N N N 57.724 -31.243 -11.782 O0 VA3 2 +VA3 V2 V2 V V 0 1 N N N N N N 56.859 -28.520 -9.630 V2 VA3 3 +VA3 O2 O2 O O 0 1 N N N N N N 56.376 -26.899 -9.202 O2 VA3 4 +VA3 O3 O3 O O 0 1 N N N N N N 57.289 -28.415 -11.321 O3 VA3 5 +VA3 O4 O4 O O -1 1 N N N N N N 55.519 -29.601 -9.404 O4 VA3 6 +VA3 V3 V3 V V 0 1 N N N N N N 59.166 -30.397 -8.507 V3 VA3 7 +VA3 O6 O6 O O 0 1 N N N N N N 58.196 -28.929 -8.535 O6 VA3 8 +VA3 O7 O7 O O 0 1 N N N N N N 60.743 -29.879 -8.014 O7 VA3 9 +VA3 O9 O9 O O 0 1 N N N N N N 59.877 -29.349 -12.142 O9 VA3 10 +VA3 O8 O8 O O 0 1 N N N N N N 58.558 -31.482 -7.306 O8 VA3 11 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VA3 O0 V1 double 1.910 0.020 1.910 0.020 -VA3 V1 O3 single 2.004 0.020 2.004 0.020 -VA3 O9 V1 double 1.910 0.020 1.910 0.020 -VA3 O2 V2 single 2.105 0.020 2.105 0.020 -VA3 O3 V2 single 2.004 0.020 2.004 0.020 -VA3 O4 V2 double 1.910 0.020 1.910 0.020 -VA3 V2 O6 single 2.004 0.020 2.004 0.020 -VA3 O6 V3 single 2.004 0.020 2.004 0.020 -VA3 O7 V3 double 1.910 0.020 1.910 0.020 -VA3 V3 O8 double 1.910 0.020 1.910 0.020 -VA3 HO2 O2 single 0.970 0.012 0.967 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +VA3 V1 O0 DOUB N N 1 1.8 0.07 1.8 0.07 +VA3 V1 O3 SING N N 2 1.8 0.07 1.8 0.07 +VA3 V1 O9 DOUB N N 3 1.8 0.07 1.8 0.07 +VA3 V2 O2 SING N N 4 1.63 0.04 1.63 0.04 +VA3 V2 O3 SING N N 5 1.63 0.04 1.63 0.04 +VA3 V2 O4 DOUB N N 6 1.63 0.04 1.63 0.04 +VA3 V2 O6 SING N N 7 1.63 0.04 1.63 0.04 +VA3 V3 O6 SING N N 8 1.86 0.19 1.86 0.19 +VA3 V3 O7 DOUB N N 9 1.86 0.19 1.86 0.19 +VA3 V3 O8 DOUB N N 10 1.86 0.19 1.86 0.19 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +VA3 InChI InChI 1.06 InChI=1S/H2O.7O.3V/h1H2;;;;;;;;;;/q;;;;;;;-1;;;+1/p-1 +VA3 InChIKey InChI 1.06 YEAGUQJQPBKCCU-UHFFFAOYSA-M +VA3 SMILES_CANONICAL CACTVS 3.385 O.[O-].O=[V](=O)O[V]O[V](=O)=O +VA3 SMILES CACTVS 3.385 O.[O-].O=[V](=O)O[V]O[V](=O)=O +VA3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O-]=[V]([O])(O[V](=O)=O)O[V](=O)=O" +VA3 SMILES "OpenEye OEToolkits" 2.0.7 "[O-]=[V]([O])(O[V](=O)=O)O[V](=O)=O" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +VA3 'Create component' 2002-08-08 RCSB +VA3 'Modify descriptor' 2023-09-23 RCSB + +_pdbe_chem_comp_drugbank_details.comp_id VA3 +_pdbe_chem_comp_drugbank_details.drugbank_id DB04219 +_pdbe_chem_comp_drugbank_details.type 'small molecule' +_pdbe_chem_comp_drugbank_details.name Trivanadate +_pdbe_chem_comp_drugbank_details.description ? +_pdbe_chem_comp_drugbank_details.cas_number ? +_pdbe_chem_comp_drugbank_details.mechanism_of_action ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +VA3 V1 V 4.299 -0.302 1 +VA3 O0 O 3.000 -1.052 2 +VA3 V2 V 6.897 -0.302 3 +VA3 O2 O 6.147 0.997 4 +VA3 O3 O 5.598 -1.052 5 +VA3 O4 O 7.647 -1.601 6 +VA3 V3 V 9.495 -0.302 7 +VA3 O6 O 8.196 0.448 8 +VA3 O7 O 10.794 0.448 9 +VA3 O9 O 4.299 1.198 10 +VA3 O8 O 9.495 -1.802 11 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +VA3 V1 O0 SINGLE NONE 1 +VA3 V1 O3 SINGLE NONE 2 +VA3 V1 O9 SINGLE NONE 3 +VA3 V2 O2 SINGLE NONE 4 +VA3 V2 O3 SINGLE NONE 5 +VA3 V2 O4 SINGLE NONE 6 +VA3 V2 O6 SINGLE NONE 7 +VA3 V3 O6 SINGLE NONE 8 +VA3 V3 O7 SINGLE NONE 9 +VA3 V3 O8 SINGLE NONE 10 + +_pdbe_chem_comp_rdkit_properties.comp_id VA3 +_pdbe_chem_comp_rdkit_properties.exactmw 277.801 +_pdbe_chem_comp_rdkit_properties.amw 280.818 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 8 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 4 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 11 +_pdbe_chem_comp_rdkit_properties.NumAtoms 11 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 11 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 76.978 +_pdbe_chem_comp_rdkit_properties.tpsa 141.020 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.927 +_pdbe_chem_comp_rdkit_properties.CrippenMR 5.602 +_pdbe_chem_comp_rdkit_properties.chi0v 8.798 +_pdbe_chem_comp_rdkit_properties.chi1v 7.528 +_pdbe_chem_comp_rdkit_properties.chi2v 5.667 +_pdbe_chem_comp_rdkit_properties.chi3v 5.667 +_pdbe_chem_comp_rdkit_properties.chi4v 3.821 +_pdbe_chem_comp_rdkit_properties.chi0n 4.608 +_pdbe_chem_comp_rdkit_properties.chi1n 1.826 +_pdbe_chem_comp_rdkit_properties.chi2n 0.333 +_pdbe_chem_comp_rdkit_properties.chi3n 0.333 +_pdbe_chem_comp_rdkit_properties.chi4n 0.178 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.433 +_pdbe_chem_comp_rdkit_properties.kappa1 12.433 +_pdbe_chem_comp_rdkit_properties.kappa2 5.225 +_pdbe_chem_comp_rdkit_properties.kappa3 7.783 +_pdbe_chem_comp_rdkit_properties.Phi 5.906 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +VA3 UniChem DrugBank DB04219 +VA3 UniChem PDBe VA3 +VA3 UniChem PubChem 131704270 +VA3 UniChem 'Probes And Drugs' PD059440 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +VA3 V1 3.047 -0.601 1.024 ETKDGv3 1 +VA3 O0 3.306 0.478 -0.600 ETKDGv3 2 +VA3 V2 0.127 0.349 0.500 ETKDGv3 3 +VA3 O2 0.335 -0.991 -0.925 ETKDGv3 4 +VA3 O3 1.408 -0.023 1.947 ETKDGv3 5 +VA3 O4 0.465 2.143 -0.231 ETKDGv3 6 +VA3 V3 -2.819 -0.183 -0.345 ETKDGv3 7 +VA3 O6 -1.705 0.266 1.212 ETKDGv3 8 +VA3 O7 -2.341 0.987 -1.853 ETKDGv3 9 +VA3 O9 2.891 -2.500 0.535 ETKDGv3 10 +VA3 O8 -4.715 0.074 0.109 ETKDGv3 11 loop_ _chem_comp_angle.comp_id @@ -79,51 +244,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VA3 O8 V3 O7 109.473 3.000 -VA3 O8 V3 O6 109.452 3.000 -VA3 O7 V3 O6 109.518 3.000 -VA3 V3 O6 V2 120.000 3.000 -VA3 O6 V2 O4 120.000 3.000 -VA3 O6 V2 O2 90.000 3.000 -VA3 O6 V2 O3 90.000 3.000 -VA3 O4 V2 O2 90.000 3.000 -VA3 O4 V2 O3 90.000 3.000 -VA3 O2 V2 O3 180.000 3.000 -VA3 V2 O2 HO2 120.000 3.000 -VA3 V2 O3 V1 120.000 3.000 -VA3 O3 V1 O0 109.501 3.000 -VA3 O3 V1 O9 109.476 3.000 -VA3 O0 V1 O9 109.440 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -VA3 var_1 O8 V3 O6 V2 -72.374 20.000 1 -VA3 var_2 V3 O6 V2 O2 0.000 20.000 1 -VA3 var_3 HO2 O2 V2 O6 0.000 20.000 1 -VA3 var_4 V1 O3 V2 O6 0.000 20.000 1 -VA3 var_5 V2 O3 V1 O9 -173.188 20.000 1 +VA3 O0 V1 O3 109.801 5.669 +VA3 O0 V1 O9 109.801 5.669 +VA3 O3 V1 O9 109.801 5.669 +VA3 O3 V2 O4 109.435 2.647 +VA3 O3 V2 O2 109.435 2.647 +VA3 O3 V2 O6 109.435 2.647 +VA3 O4 V2 O2 109.435 2.647 +VA3 O4 V2 O6 109.435 2.647 +VA3 O2 V2 O6 109.435 2.647 +VA3 O8 V3 O6 120.001 5.0 +VA3 O8 V3 O7 90.0 5.0 +VA3 O6 V3 O7 90.0 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -VA3 chir_01 V1 O3 O0 O9 both . . . . . -VA3 chir_02 V2 O2 O3 O6 cross3 O4 . . . . -VA3 chir_03 V3 O8 O7 O6 both . . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VA3 servalcat 0.4.62 'optimization tool' diff --git a/v/VEA.cif b/v/VEA.cif index 8c278d458b..477d9b3716 100644 --- a/v/VEA.cif +++ b/v/VEA.cif @@ -7,90 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VEA VEA '5-OXA-PROTOPORPHYRIN IX CONTAINING F' NON-POLYMER 72 43 . +VEA VEA "5-OXA-PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 71 42 . data_comp_VEA + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VEA O2A O OC -0.500 5.817 2.981 -2.694 -VEA CGA C C 0.000 5.780 3.015 -1.444 -VEA O1A O OC -0.500 6.832 3.198 -0.793 -VEA CBA C CH2 0.000 4.468 2.836 -0.724 -VEA HBA H H 0.000 4.258 3.725 -0.125 -VEA HBAA H H 0.000 4.528 1.964 -0.070 -VEA CAA C CH2 0.000 3.349 2.632 -1.747 -VEA HAA H H 0.000 3.561 1.744 -2.346 -VEA HAAA H H 0.000 3.291 3.505 -2.401 -VEA C2A C CR5 0.000 2.037 2.453 -1.027 -VEA C1A C CR5 0.000 1.486 1.216 -0.476 -VEA CHA C C1 0.000 2.097 0.064 0.063 -VEA HHA H H 0.000 3.173 0.072 0.115 -VEA C3A C CR5 0.000 1.105 3.413 -0.746 -VEA C5A C CH3 0.000 1.194 4.883 -1.067 -VEA H5AB H H 0.000 1.771 5.019 -1.945 -VEA H5AA H H 0.000 0.220 5.271 -1.221 -VEA H5A H H 0.000 1.654 5.393 -0.261 -VEA C4A C CR5 0.000 0.010 2.721 -0.071 -VEA N2 N NT 1.000 0.161 1.449 -0.459 -VEA CHB C C1 0.000 -0.935 3.147 0.883 -VEA HHB H H 0.000 -0.919 4.184 1.172 -VEA C1B C CR5 0.000 -1.894 2.321 1.484 -VEA C2B C CR5 0.000 -2.896 2.542 2.423 -VEA C5B C CH3 0.000 -2.861 3.542 3.550 -VEA H5BB H H 0.000 -3.437 3.180 4.361 -VEA H5BA H H 0.000 -1.860 3.685 3.864 -VEA H5B H H 0.000 -3.261 4.464 3.217 -VEA C3B C CR5 0.000 -3.947 1.651 2.128 -VEA CAB C C1 0.000 -5.212 1.505 2.871 -VEA HAB H H 0.000 -5.402 2.119 3.735 -VEA CBB C C2 0.000 -6.117 0.617 2.475 -VEA HBBA H H 0.000 -5.929 0.001 1.610 -VEA HBB H H 0.000 -7.043 0.508 3.017 -VEA N4 N NT 0.000 -2.204 1.093 0.950 -VEA FE FE FE 2.000 -1.075 0.132 -0.182 -VEA N1 N NT 0.000 0.103 -1.215 0.338 -VEA C4D C CR5 0.000 1.460 -1.089 0.538 -VEA C3D C CR5 0.000 1.750 -2.328 1.073 -VEA CAD C CH2 0.000 3.008 -2.685 1.822 -VEA HAD H H 0.000 2.785 -3.460 2.558 -VEA HADA H H 0.000 3.390 -1.799 2.333 -VEA CBD C CH2 0.000 4.059 -3.201 0.837 -VEA HBD H H 0.000 4.280 -2.425 0.101 -VEA HBDA H H 0.000 3.675 -4.086 0.326 -VEA CGD C C 0.000 5.317 -3.558 1.586 -VEA O1D O OC -0.500 6.307 -4.007 0.967 -VEA O2D O OC -0.500 5.370 -3.409 2.827 -VEA C4B C CR5 0.000 -3.540 0.897 0.941 -VEA O O O2 1.000 -4.176 0.350 0.045 -VEA C1C C CR5 0.000 -3.742 -0.310 -1.044 -VEA C2C C CR5 0.000 -4.348 -1.087 -2.044 -VEA C5C C CH3 0.000 -5.685 -0.838 -2.693 -VEA H5CB H H 0.000 -6.444 -0.855 -1.955 -VEA H5CA H H 0.000 -5.676 0.108 -3.169 -VEA H5C H H 0.000 -5.875 -1.592 -3.412 -VEA C3C C CR5 0.000 -3.470 -2.133 -2.318 -VEA CAC C C1 0.000 -3.641 -3.204 -3.313 -VEA HAC H H 0.000 -4.525 -3.232 -3.928 -VEA CBC C C2 0.000 -2.704 -4.138 -3.453 -VEA HBCA H H 0.000 -1.817 -4.114 -2.838 -VEA HBC H H 0.000 -2.826 -4.924 -4.182 -VEA N3 N NT 1.000 -2.448 -0.624 -1.137 -VEA C4C C CR5 0.000 -2.330 -1.940 -1.395 -VEA CHD C C1 0.000 -1.429 -2.716 -0.680 -VEA HHD H H 0.000 -1.628 -3.768 -0.800 -VEA C1D C CR5 0.000 -0.331 -2.492 0.155 -VEA C2D C CR5 0.000 0.686 -3.197 0.814 -VEA C5D C CH3 0.000 0.639 -4.657 1.184 -VEA H5DB H H 0.000 0.042 -5.180 0.483 -VEA H5DA H H 0.000 1.621 -5.055 1.178 -VEA H5D H H 0.000 0.221 -4.763 2.151 +VEA FE FE FE FE 2.00 -23.170 16.098 -7.822 +VEA O2D O2D O O 0 -15.685 16.384 -4.671 +VEA CGD CGD C C 0 -16.594 16.334 -3.815 +VEA O1D O1D O OC -1 -16.406 16.465 -2.588 +VEA CBD CBD C CH2 0 -18.021 16.099 -4.300 +VEA CAD CAD C CH2 0 -18.783 17.370 -4.667 +VEA C3D C3D C CR5 0 -20.222 17.132 -5.049 +VEA C2D C2D C CR5 0 -21.305 17.168 -4.215 +VEA C5D C5D C CH3 0 -21.265 17.474 -2.740 +VEA C4D C4D C CR5 0 -20.687 16.841 -6.316 +VEA CHA CHA C C1 0 -19.947 16.654 -7.495 +VEA N1 N1 N NRD5 -1 -22.030 16.672 -6.261 +VEA C1D C1D C CR5 0 -22.413 16.875 -4.971 +VEA CHD CHD C C1 0 -23.765 16.827 -4.587 +VEA C4C C4C C CR5 0 -24.890 16.950 -5.436 +VEA C3C C3C C CR5 0 -26.192 17.342 -5.134 +VEA CAC CAC C C1 0 -26.702 17.612 -3.770 +VEA CBC CBC C C2 0 -27.748 18.277 -3.338 +VEA C2C C2C C CR5 0 -26.865 17.326 -6.380 +VEA C5C C5C C CH3 0 -28.298 17.621 -6.713 +VEA N2 N2 N NRD5 0 -21.571 15.500 -8.862 +VEA C1A C1A C CR5 0 -20.296 15.873 -8.607 +VEA N3 N3 N NRD5 0 -24.750 16.781 -6.807 +VEA C1C C1C C CR5 0 -25.949 16.984 -7.350 +VEA O O O O 1 -26.157 16.876 -8.681 +VEA C4B C4B C CR5 0 -25.620 15.947 -9.502 +VEA C3B C3B C CR5 0 -26.238 15.181 -10.498 +VEA CAB CAB C C1 0 -27.657 15.217 -10.904 +VEA CBB CBB C C2 0 -28.625 16.016 -10.530 +VEA C2B C2B C CR5 0 -25.200 14.381 -11.044 +VEA C5B C5B C CH3 0 -25.342 13.382 -12.159 +VEA N4 N4 N NRD5 -1 -24.315 15.656 -9.422 +VEA C1B C1B C CR5 0 -24.042 14.698 -10.344 +VEA CHB CHB C C1 0 -22.742 14.195 -10.517 +VEA C4A C4A C CR5 0 -21.555 14.709 -9.965 +VEA C3A C3A C CR5 0 -20.264 14.602 -10.419 +VEA C5A C5A C CH3 0 -19.782 13.830 -11.619 +VEA C2A C2A C CR5 0 -19.470 15.309 -9.558 +VEA CAA CAA C CH2 0 -17.972 15.457 -9.634 +VEA CBA CBA C CH2 0 -17.204 14.415 -8.825 +VEA CGA CGA C C 0 -15.697 14.411 -9.065 +VEA O1A O1A O OC -1 -14.988 15.147 -8.346 +VEA O2A O2A O O 0 -15.249 13.673 -9.967 +VEA HBD HBD H H 0 -17.991 15.510 -5.089 +VEA HBDA HBDA H H 0 -18.518 15.624 -3.595 +VEA HAD HAD H H 0 -18.738 17.994 -3.910 +VEA HADA HADA H H 0 -18.318 17.809 -5.412 +VEA H5D H5D H H 0 -20.535 16.989 -2.322 +VEA H5DA H5DA H H 0 -22.097 17.207 -2.319 +VEA H5DB H5DB H H 0 -21.132 18.427 -2.610 +VEA HHA HHA H H 0 -19.060 16.983 -7.483 +VEA HHD HHD H H 0 -23.949 16.826 -3.659 +VEA HAC HAC H H 0 -26.150 17.310 -3.065 +VEA HBC HBC H H 0 -27.904 18.354 -2.411 +VEA HBCA HBCA H H 0 -28.347 18.671 -3.949 +VEA H5C H5C H H 0 -28.861 17.404 -5.953 +VEA H5CA H5CA H H 0 -28.572 17.088 -7.477 +VEA H5CB H5CB H H 0 -28.396 18.563 -6.927 +VEA HAB HAB H H 0 -27.917 14.580 -11.552 +VEA HBB HBB H H 0 -29.489 15.910 -10.893 +VEA HBBA HBBA H H 0 -28.461 16.695 -9.897 +VEA H5B H5B H H 0 -26.232 12.996 -12.145 +VEA H5BA H5BA H H 0 -24.689 12.672 -12.052 +VEA H5BB H5BB H H 0 -25.198 13.824 -13.012 +VEA HHB HHB H H 0 -22.643 13.497 -11.149 +VEA H5A H5A H H 0 -19.184 14.384 -12.147 +VEA H5AA H5AA H H 0 -20.533 13.565 -12.171 +VEA H5AB H5AB H H 0 -19.306 13.036 -11.324 +VEA HAA HAA H H 0 -17.718 16.350 -9.312 +VEA HAAA HAAA H H 0 -17.678 15.408 -10.569 +VEA HBA HBA H H 0 -17.558 13.522 -9.041 +VEA HBAA HBAA H H 0 -17.368 14.574 -7.867 loop_ _chem_comp_tree.comp_id @@ -98,175 +100,252 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -VEA O2A n/a CGA START -VEA CGA O2A CBA . -VEA O1A CGA . . -VEA CBA CGA CAA . -VEA HBA CBA . . -VEA HBAA CBA . . -VEA CAA CBA C2A . -VEA HAA CAA . . -VEA HAAA CAA . . -VEA C2A CAA C3A . -VEA C1A C2A CHA . -VEA CHA C1A HHA . -VEA HHA CHA . . -VEA C3A C2A C4A . -VEA C5A C3A H5A . -VEA H5AB C5A . . -VEA H5AA C5A . . -VEA H5A C5A . . -VEA C4A C3A CHB . -VEA N2 C4A . . -VEA CHB C4A C1B . -VEA HHB CHB . . -VEA C1B CHB N4 . -VEA C2B C1B C3B . -VEA C5B C2B H5B . -VEA H5BB C5B . . -VEA H5BA C5B . . -VEA H5B C5B . . -VEA C3B C2B CAB . -VEA CAB C3B CBB . -VEA HAB CAB . . -VEA CBB CAB HBB . -VEA HBBA CBB . . -VEA HBB CBB . . -VEA N4 C1B C4B . -VEA FE N4 N1 . -VEA N1 FE C4D . -VEA C4D N1 C3D . -VEA C3D C4D CAD . -VEA CAD C3D CBD . -VEA HAD CAD . . -VEA HADA CAD . . -VEA CBD CAD CGD . -VEA HBD CBD . . -VEA HBDA CBD . . -VEA CGD CBD O2D . -VEA O1D CGD . . -VEA O2D CGD . . -VEA C4B N4 O . -VEA O C4B C1C . -VEA C1C O N3 . -VEA C2C C1C C3C . -VEA C5C C2C H5C . -VEA H5CB C5C . . -VEA H5CA C5C . . -VEA H5C C5C . . -VEA C3C C2C CAC . -VEA CAC C3C CBC . -VEA HAC CAC . . -VEA CBC CAC HBC . -VEA HBCA CBC . . -VEA HBC CBC . . -VEA N3 C1C C4C . -VEA C4C N3 CHD . -VEA CHD C4C C1D . -VEA HHD CHD . . -VEA C1D CHD C2D . -VEA C2D C1D C5D . -VEA C5D C2D H5D . -VEA H5DB C5D . . -VEA H5DA C5D . . -VEA H5D C5D . END -VEA C3D C2D . ADD -VEA C4D CHA . ADD -VEA N1 C1D . ADD -VEA C4C C3C . ADD -VEA FE N2 . ADD -VEA FE N3 . ADD -VEA N2 C1A . ADD -VEA C4B C3B . ADD +VEA O2A n/a CGA START +VEA CGA O2A CBA . +VEA O1A CGA . . +VEA CBA CGA CAA . +VEA HBA CBA . . +VEA HBAA CBA . . +VEA CAA CBA C2A . +VEA HAA CAA . . +VEA HAAA CAA . . +VEA C2A CAA C3A . +VEA C1A C2A CHA . +VEA CHA C1A HHA . +VEA HHA CHA . . +VEA C3A C2A C4A . +VEA C5A C3A H5A . +VEA H5AB C5A . . +VEA H5AA C5A . . +VEA H5A C5A . . +VEA C4A C3A CHB . +VEA N2 C4A . . +VEA CHB C4A C1B . +VEA HHB CHB . . +VEA C1B CHB N4 . +VEA C2B C1B C3B . +VEA C5B C2B H5B . +VEA H5BB C5B . . +VEA H5BA C5B . . +VEA H5B C5B . . +VEA C3B C2B CAB . +VEA CAB C3B CBB . +VEA HAB CAB . . +VEA CBB CAB HBB . +VEA HBBA CBB . . +VEA HBB CBB . . +VEA N4 C1B C4B . +VEA FE N4 N1 . +VEA N1 FE C4D . +VEA C4D N1 C3D . +VEA C3D C4D CAD . +VEA CAD C3D CBD . +VEA HAD CAD . . +VEA HADA CAD . . +VEA CBD CAD CGD . +VEA HBD CBD . . +VEA HBDA CBD . . +VEA CGD CBD O2D . +VEA O1D CGD . . +VEA O2D CGD . . +VEA C4B N4 O . +VEA O C4B C1C . +VEA C1C O N3 . +VEA C2C C1C C3C . +VEA C5C C2C H5C . +VEA H5CB C5C . . +VEA H5CA C5C . . +VEA H5C C5C . . +VEA C3C C2C CAC . +VEA CAC C3C CBC . +VEA HAC CAC . . +VEA CBC CAC HBC . +VEA HBCA CBC . . +VEA HBC CBC . . +VEA N3 C1C C4C . +VEA C4C N3 CHD . +VEA CHD C4C C1D . +VEA HHD CHD . . +VEA C1D CHD C2D . +VEA C2D C1D C5D . +VEA C5D C2D H5D . +VEA H5DB C5D . . +VEA H5DA C5D . . +VEA H5D C5D . END +VEA C3D C2D . ADD +VEA C4D CHA . ADD +VEA N1 C1D . ADD +VEA C4C C3C . ADD +VEA FE N2 . ADD +VEA FE N3 . ADD +VEA N2 C1A . ADD +VEA C4B C3B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VEA O2D O(CCO) +VEA CGD C(CCHH)(O)2 +VEA O1D O(CCO) +VEA CBD C(CC[5a]HH)(COO)(H)2 +VEA CAD C(C[5a]C[5a]2)(CCHH)(H)2 +VEA C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VEA C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VEA C5D C(C[5a]C[5a]2)(H)3 +VEA C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VEA CHA C(C[5a]C[5a]N[5a])2(H) +VEA N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +VEA C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VEA CHD C(C[5a]C[5a]N[5a])2(H) +VEA C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<4>,1|O<2>} +VEA C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|O<2>} +VEA CAC C(C[5a]C[5a]2)(CHH)(H) +VEA CBC C(CC[5a]H)(H)2 +VEA C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3){1|C<3>} +VEA C5C C(C[5a]C[5a]2)(H)3 +VEA N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +VEA C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VEA N3 N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){1|C<3>,1|C<4>} +VEA C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){2|C<3>} +VEA O O(C[5a]C[5a]N[5a])2 +VEA C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){1|C<3>,1|C<4>} +VEA C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>} +VEA CAB C(C[5a]C[5a]2)(CHH)(H) +VEA CBB C(CC[5a]H)(H)2 +VEA C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|O<2>} +VEA C5B C(C[5a]C[5a]2)(H)3 +VEA N4 N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){1|C<3>,1|C<4>} +VEA C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|O<2>} +VEA CHB C(C[5a]C[5a]N[5a])2(H) +VEA C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VEA C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VEA C5A C(C[5a]C[5a]2)(H)3 +VEA C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VEA CAA C(C[5a]C[5a]2)(CCHH)(H)2 +VEA CBA C(CC[5a]HH)(COO)(H)2 +VEA CGA C(CCHH)(O)2 +VEA O1A O(CCO) +VEA O2A O(CCO) +VEA HBD H(CCCH) +VEA HBDA H(CCCH) +VEA HAD H(CC[5a]CH) +VEA HADA H(CC[5a]CH) +VEA H5D H(CC[5a]HH) +VEA H5DA H(CC[5a]HH) +VEA H5DB H(CC[5a]HH) +VEA HHA H(CC[5a]2) +VEA HHD H(CC[5a]2) +VEA HAC H(CC[5a]C) +VEA HBC H(CCH) +VEA HBCA H(CCH) +VEA H5C H(CC[5a]HH) +VEA H5CA H(CC[5a]HH) +VEA H5CB H(CC[5a]HH) +VEA HAB H(CC[5a]C) +VEA HBB H(CCH) +VEA HBBA H(CCH) +VEA H5B H(CC[5a]HH) +VEA H5BA H(CC[5a]HH) +VEA H5BB H(CC[5a]HH) +VEA HHB H(CC[5a]2) +VEA H5A H(CC[5a]HH) +VEA H5AA H(CC[5a]HH) +VEA H5AB H(CC[5a]HH) +VEA HAA H(CC[5a]CH) +VEA HAAA H(CC[5a]CH) +VEA HBA H(CCCH) +VEA HBAA H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VEA C5B C2B single 1.506 0.020 1.506 0.020 -VEA C5A C3A single 1.506 0.020 1.506 0.020 -VEA C2B C1B single 1.490 0.020 1.490 0.020 -VEA C3B C2B double 1.490 0.020 1.490 0.020 -VEA C1B CHB double 1.483 0.020 1.483 0.020 -VEA CHB C4A single 1.483 0.020 1.483 0.020 -VEA CAB C3B single 1.483 0.020 1.483 0.020 -VEA CBB CAB double 1.320 0.020 1.320 0.020 -VEA C4A C3A single 1.490 0.020 1.490 0.020 -VEA C3A C2A double 1.490 0.020 1.490 0.020 -VEA N4 C1B single 1.455 0.020 1.455 0.020 -VEA C4B C3B single 1.490 0.020 1.490 0.020 -VEA N2 C4A double 1.455 0.020 1.455 0.020 -VEA CGA O2A deloc 1.250 0.020 1.250 0.020 -VEA C2A CAA single 1.510 0.020 1.510 0.020 -VEA C1A C2A single 1.490 0.020 1.490 0.020 -VEA CAA CBA single 1.524 0.020 1.524 0.020 -VEA C4B N4 single 1.455 0.020 1.455 0.020 -VEA FE N4 single 1.945 0.020 1.945 0.020 -VEA O C4B double 1.370 0.020 1.370 0.020 -VEA CBA CGA single 1.510 0.020 1.510 0.020 -VEA O1A CGA deloc 1.250 0.020 1.250 0.020 -VEA N2 C1A single 1.455 0.020 1.455 0.020 -VEA FE N2 single 1.945 0.020 1.945 0.020 -VEA CHA C1A double 1.483 0.020 1.483 0.020 -VEA C1C O single 1.370 0.020 1.370 0.020 -VEA FE N3 single 1.945 0.020 1.945 0.020 -VEA N1 FE single 1.945 0.020 1.945 0.020 -VEA C4D CHA single 1.483 0.020 1.483 0.020 -VEA N3 C1C double 1.455 0.020 1.455 0.020 -VEA C2C C1C single 1.490 0.020 1.490 0.020 -VEA C4C N3 single 1.455 0.020 1.455 0.020 -VEA C4D N1 single 1.455 0.020 1.455 0.020 -VEA N1 C1D single 1.455 0.020 1.455 0.020 -VEA C3D C4D double 1.490 0.020 1.490 0.020 -VEA C5C C2C single 1.506 0.020 1.506 0.020 -VEA C3C C2C double 1.490 0.020 1.490 0.020 -VEA C4C C3C single 1.490 0.020 1.490 0.020 -VEA CHD C4C double 1.483 0.020 1.483 0.020 -VEA C1D CHD single 1.483 0.020 1.483 0.020 -VEA C2D C1D double 1.490 0.020 1.490 0.020 -VEA CAC C3C single 1.483 0.020 1.483 0.020 -VEA CAD C3D single 1.510 0.020 1.510 0.020 -VEA C3D C2D single 1.490 0.020 1.490 0.020 -VEA CBD CAD single 1.524 0.020 1.524 0.020 -VEA C5D C2D single 1.506 0.020 1.506 0.020 -VEA O2D CGD deloc 1.250 0.020 1.250 0.020 -VEA CGD CBD single 1.510 0.020 1.510 0.020 -VEA CBC CAC double 1.320 0.020 1.320 0.020 -VEA O1D CGD deloc 1.250 0.020 1.250 0.020 -VEA HBD CBD single 1.089 0.010 0.989 0.005 -VEA HBDA CBD single 1.089 0.010 0.989 0.005 -VEA HAD CAD single 1.089 0.010 0.989 0.005 -VEA HADA CAD single 1.089 0.010 0.989 0.005 -VEA H5D C5D single 1.089 0.010 0.989 0.005 -VEA H5DA C5D single 1.089 0.010 0.989 0.005 -VEA H5DB C5D single 1.089 0.010 0.989 0.005 -VEA HHA CHA single 1.082 0.013 0.975 0.010 -VEA HHD CHD single 1.082 0.013 0.975 0.010 -VEA HAC CAC single 1.082 0.013 0.975 0.010 -VEA HBC CBC single 1.082 0.013 0.975 0.010 -VEA HBCA CBC single 1.082 0.013 0.975 0.010 -VEA H5C C5C single 1.089 0.010 0.989 0.005 -VEA H5CA C5C single 1.089 0.010 0.989 0.005 -VEA H5CB C5C single 1.089 0.010 0.989 0.005 -VEA HAB CAB single 1.082 0.013 0.975 0.010 -VEA HBB CBB single 1.082 0.013 0.975 0.010 -VEA HBBA CBB single 1.082 0.013 0.975 0.010 -VEA H5B C5B single 1.089 0.010 0.989 0.005 -VEA H5BA C5B single 1.089 0.010 0.989 0.005 -VEA H5BB C5B single 1.089 0.010 0.989 0.005 -VEA HHB CHB single 1.082 0.013 0.975 0.010 -VEA H5A C5A single 1.089 0.010 0.989 0.005 -VEA H5AA C5A single 1.089 0.010 0.989 0.005 -VEA H5AB C5A single 1.089 0.010 0.989 0.005 -VEA HAA CAA single 1.089 0.010 0.989 0.005 -VEA HAAA CAA single 1.089 0.010 0.989 0.005 -VEA HBA CBA single 1.089 0.010 0.989 0.005 -VEA HBAA CBA single 1.089 0.010 0.989 0.005 +VEA N4 FE SING n 1.97 0.04 1.97 0.04 +VEA N2 FE SING n 1.97 0.04 1.97 0.04 +VEA FE N3 SING n 1.97 0.04 1.97 0.04 +VEA FE N1 SING n 1.97 0.04 1.97 0.04 +VEA C2B C5B SINGLE n 1.500 0.0100 1.500 0.0100 +VEA C3A C5A SINGLE n 1.501 0.0106 1.501 0.0106 +VEA C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 +VEA C3B C2B DOUBLE y 1.413 0.0200 1.413 0.0200 +VEA C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +VEA CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 +VEA C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +VEA CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +VEA C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +VEA C3A C2A DOUBLE y 1.361 0.0149 1.361 0.0149 +VEA N4 C1B SINGLE y 1.350 0.0200 1.350 0.0200 +VEA C4B C3B SINGLE y 1.392 0.0200 1.392 0.0200 +VEA N2 C4A DOUBLE y 1.350 0.0200 1.350 0.0200 +VEA CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +VEA C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +VEA C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +VEA CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +VEA C4B N4 SINGLE y 1.331 0.0200 1.331 0.0200 +VEA O C4B DOUBLE n 1.350 0.0100 1.350 0.0100 +VEA CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +VEA CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +VEA N2 C1A SINGLE y 1.350 0.0200 1.350 0.0200 +VEA CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +VEA C1C O SINGLE n 1.350 0.0103 1.350 0.0103 +VEA C4D CHA SINGLE n 1.393 0.0200 1.393 0.0200 +VEA N3 C1C DOUBLE y 1.331 0.0200 1.331 0.0200 +VEA C2C C1C SINGLE y 1.378 0.0200 1.378 0.0200 +VEA C4C N3 SINGLE y 1.388 0.0142 1.388 0.0142 +VEA C4D N1 SINGLE y 1.350 0.0200 1.350 0.0200 +VEA N1 C1D SINGLE y 1.350 0.0200 1.350 0.0200 +VEA C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +VEA C2C C5C SINGLE n 1.499 0.0100 1.499 0.0100 +VEA C3C C2C DOUBLE y 1.401 0.0200 1.401 0.0200 +VEA C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +VEA CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +VEA C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +VEA C2D C1D DOUBLE y 1.361 0.0165 1.361 0.0165 +VEA C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +VEA CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 +VEA C3D C2D SINGLE y 1.361 0.0149 1.361 0.0149 +VEA CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 +VEA C2D C5D SINGLE n 1.501 0.0106 1.501 0.0106 +VEA O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 +VEA CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +VEA CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +VEA CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +VEA CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +VEA CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 +VEA CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +VEA CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +VEA C5D H5D SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5D H5DA SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5D H5DB SINGLE n 1.092 0.0100 0.971 0.0135 +VEA CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +VEA CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +VEA CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +VEA CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +VEA CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +VEA C5C H5C SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5C H5CA SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5C H5CB SINGLE n 1.092 0.0100 0.971 0.0135 +VEA CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +VEA CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +VEA CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +VEA C5B H5B SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5B H5BA SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5B H5BB SINGLE n 1.092 0.0100 0.971 0.0135 +VEA CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +VEA C5A H5A SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5A H5AA SINGLE n 1.092 0.0100 0.971 0.0135 +VEA C5A H5AB SINGLE n 1.092 0.0100 0.971 0.0135 +VEA CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +VEA CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +VEA CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +VEA CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -275,148 +354,140 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VEA O2A CGA O1A 123.000 3.000 -VEA O2A CGA CBA 118.500 3.000 -VEA O1A CGA CBA 118.500 3.000 -VEA CGA CBA HBA 109.470 3.000 -VEA CGA CBA HBAA 109.470 3.000 -VEA CGA CBA CAA 109.470 3.000 -VEA HBA CBA HBAA 107.900 3.000 -VEA HBA CBA CAA 109.470 3.000 -VEA HBAA CBA CAA 109.470 3.000 -VEA CBA CAA HAA 109.470 3.000 -VEA CBA CAA HAAA 109.470 3.000 -VEA CBA CAA C2A 109.470 3.000 -VEA HAA CAA HAAA 107.900 3.000 -VEA HAA CAA C2A 109.470 3.000 -VEA HAAA CAA C2A 109.470 3.000 -VEA CAA C2A C1A 126.000 3.000 -VEA CAA C2A C3A 126.000 3.000 -VEA C1A C2A C3A 108.000 3.000 -VEA C2A C1A CHA 117.000 3.000 -VEA C2A C1A N2 108.000 3.000 -VEA CHA C1A N2 108.000 3.000 -VEA C1A CHA HHA 120.000 3.000 -VEA C1A CHA C4D 120.000 3.000 -VEA HHA CHA C4D 120.000 3.000 -VEA C2A C3A C5A 126.000 3.000 -VEA C2A C3A C4A 108.000 3.000 -VEA C5A C3A C4A 126.000 3.000 -VEA C3A C5A H5AB 109.470 3.000 -VEA C3A C5A H5AA 109.470 3.000 -VEA C3A C5A H5A 109.470 3.000 -VEA H5AB C5A H5AA 109.470 3.000 -VEA H5AB C5A H5A 109.470 3.000 -VEA H5AA C5A H5A 109.470 3.000 -VEA C3A C4A N2 108.000 3.000 -VEA C3A C4A CHB 117.000 3.000 -VEA N2 C4A CHB 108.000 3.000 -VEA C4A N2 FE 109.500 3.000 -VEA C4A N2 C1A 109.500 3.000 -VEA FE N2 C1A 109.500 3.000 -VEA C4A CHB HHB 120.000 3.000 -VEA C4A CHB C1B 120.000 3.000 -VEA HHB CHB C1B 120.000 3.000 -VEA CHB C1B C2B 117.000 3.000 -VEA CHB C1B N4 108.000 3.000 -VEA C2B C1B N4 108.000 3.000 -VEA C1B C2B C5B 126.000 3.000 -VEA C1B C2B C3B 108.000 3.000 -VEA C5B C2B C3B 126.000 3.000 -VEA C2B C5B H5BB 109.470 3.000 -VEA C2B C5B H5BA 109.470 3.000 -VEA C2B C5B H5B 109.470 3.000 -VEA H5BB C5B H5BA 109.470 3.000 -VEA H5BB C5B H5B 109.470 3.000 -VEA H5BA C5B H5B 109.470 3.000 -VEA C2B C3B CAB 117.000 3.000 -VEA C2B C3B C4B 108.000 3.000 -VEA CAB C3B C4B 117.000 3.000 -VEA C3B CAB HAB 120.000 3.000 -VEA C3B CAB CBB 120.000 3.000 -VEA HAB CAB CBB 120.000 3.000 -VEA CAB CBB HBBA 120.000 3.000 -VEA CAB CBB HBB 120.000 3.000 -VEA HBBA CBB HBB 120.000 3.000 -VEA C1B N4 FE 109.500 3.000 -VEA C1B N4 C4B 109.500 3.000 -VEA FE N4 C4B 109.500 3.000 -VEA N4 FE N1 90.000 3.000 -VEA N4 FE N2 90.000 3.000 -VEA N4 FE N3 90.000 3.000 -VEA N2 FE N3 90.000 3.000 -VEA N1 FE N2 90.000 3.000 -VEA N1 FE N3 90.000 3.000 -VEA FE N1 C4D 109.500 3.000 -VEA FE N1 C1D 109.500 3.000 -VEA C4D N1 C1D 109.500 3.000 -VEA N1 C4D C3D 108.000 3.000 -VEA N1 C4D CHA 108.000 3.000 -VEA C3D C4D CHA 117.000 3.000 -VEA C4D C3D CAD 126.000 3.000 -VEA C4D C3D C2D 108.000 3.000 -VEA CAD C3D C2D 126.000 3.000 -VEA C3D CAD HAD 109.470 3.000 -VEA C3D CAD HADA 109.470 3.000 -VEA C3D CAD CBD 109.470 3.000 -VEA HAD CAD HADA 107.900 3.000 -VEA HAD CAD CBD 109.470 3.000 -VEA HADA CAD CBD 109.470 3.000 -VEA CAD CBD HBD 109.470 3.000 -VEA CAD CBD HBDA 109.470 3.000 -VEA CAD CBD CGD 109.470 3.000 -VEA HBD CBD HBDA 107.900 3.000 -VEA HBD CBD CGD 109.470 3.000 -VEA HBDA CBD CGD 109.470 3.000 -VEA CBD CGD O1D 118.500 3.000 -VEA CBD CGD O2D 118.500 3.000 -VEA O1D CGD O2D 123.000 3.000 -VEA N4 C4B O 108.000 3.000 -VEA N4 C4B C3B 108.000 3.000 -VEA O C4B C3B 108.000 3.000 -VEA C4B O C1C 108.000 3.000 -VEA O C1C C2C 108.000 3.000 -VEA O C1C N3 108.000 3.000 -VEA C2C C1C N3 108.000 3.000 -VEA C1C C2C C5C 126.000 3.000 -VEA C1C C2C C3C 108.000 3.000 -VEA C5C C2C C3C 126.000 3.000 -VEA C2C C5C H5CB 109.470 3.000 -VEA C2C C5C H5CA 109.470 3.000 -VEA C2C C5C H5C 109.470 3.000 -VEA H5CB C5C H5CA 109.470 3.000 -VEA H5CB C5C H5C 109.470 3.000 -VEA H5CA C5C H5C 109.470 3.000 -VEA C2C C3C CAC 117.000 3.000 -VEA C2C C3C C4C 108.000 3.000 -VEA CAC C3C C4C 117.000 3.000 -VEA C3C CAC HAC 120.000 3.000 -VEA C3C CAC CBC 120.000 3.000 -VEA HAC CAC CBC 120.000 3.000 -VEA CAC CBC HBCA 120.000 3.000 -VEA CAC CBC HBC 120.000 3.000 -VEA HBCA CBC HBC 120.000 3.000 -VEA C1C N3 C4C 109.500 3.000 -VEA C1C N3 FE 109.500 3.000 -VEA C4C N3 FE 109.500 3.000 -VEA N3 C4C CHD 108.000 3.000 -VEA N3 C4C C3C 108.000 3.000 -VEA CHD C4C C3C 117.000 3.000 -VEA C4C CHD HHD 120.000 3.000 -VEA C4C CHD C1D 120.000 3.000 -VEA HHD CHD C1D 120.000 3.000 -VEA CHD C1D C2D 117.000 3.000 -VEA CHD C1D N1 108.000 3.000 -VEA C2D C1D N1 108.000 3.000 -VEA C1D C2D C5D 126.000 3.000 -VEA C1D C2D C3D 108.000 3.000 -VEA C5D C2D C3D 126.000 3.000 -VEA C2D C5D H5DB 109.470 3.000 -VEA C2D C5D H5DA 109.470 3.000 -VEA C2D C5D H5D 109.470 3.000 -VEA H5DB C5D H5DA 109.470 3.000 -VEA H5DB C5D H5D 109.470 3.000 -VEA H5DA C5D H5D 109.470 3.000 +VEA O2D CGD CBD 117.968 3.00 +VEA O2D CGD O1D 124.063 1.82 +VEA CBD CGD O1D 117.968 3.00 +VEA CAD CBD CGD 114.716 3.00 +VEA CAD CBD HBD 108.790 1.50 +VEA CAD CBD HBDA 108.790 1.50 +VEA CGD CBD HBD 108.586 1.50 +VEA CGD CBD HBDA 108.586 1.50 +VEA HBD CBD HBDA 107.505 1.50 +VEA C3D CAD CBD 113.932 3.00 +VEA C3D CAD HAD 109.001 1.50 +VEA C3D CAD HADA 109.001 1.50 +VEA CBD CAD HAD 108.631 1.50 +VEA CBD CAD HADA 108.631 1.50 +VEA HAD CAD HADA 107.419 2.31 +VEA C4D C3D CAD 125.377 3.00 +VEA C4D C3D C2D 108.632 3.00 +VEA CAD C3D C2D 125.990 1.50 +VEA C1D C2D C3D 108.632 3.00 +VEA C1D C2D C5D 126.624 1.50 +VEA C3D C2D C5D 124.744 3.00 +VEA C2D C5D H5D 109.572 1.50 +VEA C2D C5D H5DA 109.572 1.50 +VEA C2D C5D H5DB 109.572 1.50 +VEA H5D C5D H5DA 109.322 1.87 +VEA H5D C5D H5DB 109.322 1.87 +VEA H5DA C5D H5DB 109.322 1.87 +VEA CHA C4D N1 122.751 3.00 +VEA CHA C4D C3D 128.506 3.00 +VEA N1 C4D C3D 108.743 1.50 +VEA C1A CHA C4D 124.237 3.00 +VEA C1A CHA HHA 117.882 3.00 +VEA C4D CHA HHA 117.882 3.00 +VEA C4D N1 C1D 105.249 3.00 +VEA N1 C1D CHD 122.751 3.00 +VEA N1 C1D C2D 108.743 1.50 +VEA CHD C1D C2D 128.506 3.00 +VEA C4C CHD C1D 124.237 3.00 +VEA C4C CHD HHD 117.882 3.00 +VEA C1D CHD HHD 117.882 3.00 +VEA N3 C4C C3C 109.429 2.29 +VEA N3 C4C CHD 121.689 3.00 +VEA C3C C4C CHD 128.881 3.00 +VEA C2C C3C C4C 107.567 3.00 +VEA C2C C3C CAC 125.702 3.00 +VEA C4C C3C CAC 126.731 3.00 +VEA C3C CAC CBC 127.109 3.00 +VEA C3C CAC HAC 116.019 1.61 +VEA CBC CAC HAC 116.872 2.59 +VEA CAC CBC HBC 119.970 1.50 +VEA CAC CBC HBCA 119.970 1.50 +VEA HBC CBC HBCA 120.061 1.50 +VEA C1C C2C C5C 126.469 3.00 +VEA C1C C2C C3C 107.736 3.00 +VEA C5C C2C C3C 125.795 3.00 +VEA C2C C5C H5C 109.590 1.50 +VEA C2C C5C H5CA 109.590 1.50 +VEA C2C C5C H5CB 109.590 1.50 +VEA H5C C5C H5CA 109.322 1.87 +VEA H5C C5C H5CB 109.322 1.87 +VEA H5CA C5C H5CB 109.322 1.87 +VEA C4A N2 C1A 105.249 3.00 +VEA C2A C1A N2 108.743 1.50 +VEA C2A C1A CHA 128.506 3.00 +VEA N2 C1A CHA 122.751 3.00 +VEA C1C N3 C4C 105.639 2.48 +VEA O C1C N3 121.357 3.00 +VEA O C1C C2C 129.014 3.00 +VEA N3 C1C C2C 109.629 1.50 +VEA C4B O C1C 121.813 3.00 +VEA C3B C4B N4 109.137 2.98 +VEA C3B C4B O 129.260 3.00 +VEA N4 C4B O 121.603 3.00 +VEA C2B C3B CAB 126.724 3.00 +VEA C2B C3B C4B 107.973 3.00 +VEA CAB C3B C4B 125.303 3.00 +VEA C3B CAB CBB 127.109 3.00 +VEA C3B CAB HAB 116.019 1.61 +VEA CBB CAB HAB 116.872 2.59 +VEA CAB CBB HBB 119.970 1.50 +VEA CAB CBB HBBA 119.970 1.50 +VEA HBB CBB HBBA 120.061 1.50 +VEA C5B C2B C1B 126.793 1.50 +VEA C5B C2B C3B 125.051 3.00 +VEA C1B C2B C3B 108.156 3.00 +VEA C2B C5B H5B 109.572 1.50 +VEA C2B C5B H5BA 109.572 1.50 +VEA C2B C5B H5BB 109.572 1.50 +VEA H5B C5B H5BA 109.322 1.87 +VEA H5B C5B H5BB 109.322 1.87 +VEA H5BA C5B H5BB 109.322 1.87 +VEA C1B N4 C4B 105.474 2.48 +VEA C2B C1B CHB 128.247 3.00 +VEA C2B C1B N4 109.261 1.50 +VEA CHB C1B N4 122.492 3.00 +VEA C1B CHB C4A 124.237 3.00 +VEA C1B CHB HHB 117.882 3.00 +VEA C4A CHB HHB 117.882 3.00 +VEA CHB C4A C3A 128.506 3.00 +VEA CHB C4A N2 122.751 3.00 +VEA C3A C4A N2 108.743 1.50 +VEA C5A C3A C4A 126.624 1.50 +VEA C5A C3A C2A 124.744 3.00 +VEA C4A C3A C2A 108.632 3.00 +VEA C3A C5A H5A 109.572 1.50 +VEA C3A C5A H5AA 109.572 1.50 +VEA C3A C5A H5AB 109.572 1.50 +VEA H5A C5A H5AA 109.322 1.87 +VEA H5A C5A H5AB 109.322 1.87 +VEA H5AA C5A H5AB 109.322 1.87 +VEA C3A C2A CAA 125.990 1.50 +VEA C3A C2A C1A 108.632 3.00 +VEA CAA C2A C1A 125.377 3.00 +VEA C2A CAA CBA 113.932 3.00 +VEA C2A CAA HAA 109.001 1.50 +VEA C2A CAA HAAA 109.001 1.50 +VEA CBA CAA HAA 108.631 1.50 +VEA CBA CAA HAAA 108.631 1.50 +VEA HAA CAA HAAA 107.419 2.31 +VEA CAA CBA CGA 114.716 3.00 +VEA CAA CBA HBA 108.790 1.50 +VEA CAA CBA HBAA 108.790 1.50 +VEA CGA CBA HBA 108.586 1.50 +VEA CGA CBA HBAA 108.586 1.50 +VEA HBA CBA HBAA 107.505 1.50 +VEA O2A CGA CBA 117.968 3.00 +VEA O2A CGA O1A 124.063 1.82 +VEA CBA CGA O1A 117.968 3.00 +VEA N1 FE N3 90.105 6.026 +VEA N1 FE N2 90.105 6.026 +VEA N1 FE N4 180.0 9.247 +VEA N3 FE N2 180.0 9.247 +VEA N3 FE N4 90.105 6.026 +VEA N2 FE N4 90.105 6.026 loop_ _chem_comp_tor.comp_id @@ -428,144 +499,188 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VEA var_1 O2A CGA CBA CAA -0.033 20.000 3 -VEA var_2 CGA CBA CAA C2A 180.000 20.000 3 -VEA var_3 CBA CAA C2A C3A 94.980 20.000 2 -VEA CONST_1 CAA C2A C1A CHA 0.000 0.000 0 -VEA var_4 C2A C1A CHA C4D -178.329 20.000 1 -VEA CONST_2 CAA C2A C3A C4A 180.000 0.000 0 -VEA var_5 C2A C3A C5A H5A -89.902 20.000 1 -VEA CONST_3 C2A C3A C4A CHB 180.000 0.000 0 -VEA CONST_4 C3A C4A N2 FE 0.000 0.000 0 -VEA CONST_5 C4A N2 C1A C2A -39.952 0.000 0 -VEA var_6 C3A C4A CHB C1B -176.710 20.000 1 -VEA var_7 C4A CHB C1B N4 -16.196 20.000 1 -VEA CONST_6 CHB C1B C2B C3B 180.000 0.000 0 -VEA var_8 C1B C2B C5B H5B 89.998 20.000 1 -VEA CONST_7 C1B C2B C3B CAB 180.000 0.000 0 -VEA var_9 C2B C3B CAB CBB -179.966 20.000 1 -VEA CONST_8 C3B CAB CBB HBB 179.981 0.000 0 -VEA CONST_9 CHB C1B N4 C4B -136.049 0.000 0 -VEA var_10 C1B N4 FE N1 95.734 20.000 1 -VEA var_11 N4 FE N2 C4A -9.397 20.000 1 -VEA var_12 N4 FE N3 C1C 8.524 20.000 1 -VEA var_13 N4 FE N1 C4D -99.855 20.000 1 -VEA var_14 FE N1 C1D CHD 15.515 20.000 1 -VEA CONST_10 FE N1 C4D C3D 0.000 0.000 0 -VEA var_15 N1 C4D CHA C1A 8.035 20.000 1 -VEA CONST_11 N1 C4D C3D CAD 180.000 0.000 0 -VEA CONST_12 C4D C3D C2D C1D 0.000 0.000 0 -VEA var_16 C4D C3D CAD CBD -90.295 20.000 2 -VEA var_17 C3D CAD CBD CGD 180.000 20.000 3 -VEA var_18 CAD CBD CGD O2D -0.033 20.000 3 -VEA CONST_13 C1B N4 C4B O 141.133 0.000 0 -VEA CONST_14 N4 C4B C3B C2B 0.000 0.000 0 -VEA var_19 N4 C4B O C1C 8.288 20.000 1 -VEA var_20 C4B O C1C N3 11.084 20.000 1 -VEA CONST_15 O C1C C2C C3C 180.000 0.000 0 -VEA var_21 C1C C2C C5C H5C 179.991 20.000 1 -VEA CONST_16 C1C C2C C3C CAC 180.000 0.000 0 -VEA var_22 C2C C3C CAC CBC -179.915 20.000 1 -VEA CONST_17 C3C CAC CBC HBC -179.961 0.000 0 -VEA CONST_18 O C1C N3 C4C 127.579 0.000 0 -VEA CONST_19 C1C N3 C4C CHD -133.324 0.000 0 -VEA CONST_20 N3 C4C C3C C2C 0.000 0.000 0 -VEA var_23 N3 C4C CHD C1D -15.415 20.000 1 -VEA var_24 C4C CHD C1D C2D -172.725 20.000 1 -VEA CONST_21 CHD C1D C2D C5D 0.000 0.000 0 -VEA var_25 C1D C2D C5D H5D -89.990 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -VEA chir_01 N1 C4D C1D FE positiv -VEA chir_02 N2 FE C1A C4A positiv -VEA chir_03 N3 C4C FE C1C positiv -VEA chir_04 N4 FE C4B C1B positiv +VEA const_47 C2D C1D N1 C4D 0.000 0.0 1 +VEA sp2_sp2_93 C2D C1D CHD C4C 180.000 5.0 2 +VEA sp2_sp2_96 N1 C1D CHD HHD 180.000 5.0 2 +VEA sp2_sp2_89 C3C C4C CHD C1D 180.000 5.0 2 +VEA sp2_sp2_92 N3 C4C CHD HHD 180.000 5.0 2 +VEA const_85 C2C C3C C4C N3 0.000 0.0 1 +VEA const_88 CAC C3C C4C CHD 0.000 0.0 1 +VEA const_29 C3C C4C N3 C1C 0.000 0.0 1 +VEA sp2_sp2_97 C2C C3C CAC CBC 180.000 5.0 2 +VEA sp2_sp2_100 C4C C3C CAC HAC 180.000 5.0 2 +VEA const_37 C1C C2C C3C C4C 0.000 0.0 1 +VEA const_40 C5C C2C C3C CAC 0.000 0.0 1 +VEA sp2_sp2_105 C3C CAC CBC HBC 180.000 5.0 2 +VEA sp2_sp2_108 HAC CAC CBC HBCA 180.000 5.0 2 +VEA sp2_sp3_25 C1C C2C C5C H5C 150.000 20.0 6 +VEA const_33 N3 C1C C2C C3C 0.000 0.0 1 +VEA const_36 O C1C C2C C5C 0.000 0.0 1 +VEA const_73 C2A C1A N2 C4A 0.000 0.0 1 +VEA const_sp2_sp2_1 C3A C4A N2 C1A 0.000 0.0 1 +VEA sp2_sp3_44 O2D CGD CBD CAD 120.000 20.0 6 +VEA const_11 N2 C1A C2A C3A 0.000 0.0 1 +VEA const_14 CHA C1A C2A CAA 0.000 0.0 1 +VEA const_31 C2C C1C N3 C4C 0.000 0.0 1 +VEA sp2_sp2_79 N3 C1C O C4B 180.000 5.0 2 +VEA sp2_sp2_71 C3B C4B O C1C 180.000 5.0 2 +VEA const_15 C2B C3B C4B N4 0.000 0.0 1 +VEA const_18 CAB C3B C4B O 0.000 0.0 1 +VEA const_69 C3B C4B N4 C1B 0.000 0.0 1 +VEA sp2_sp2_61 C2B C3B CAB CBB 180.000 5.0 2 +VEA sp2_sp2_64 C4B C3B CAB HAB 180.000 5.0 2 +VEA const_19 C1B C2B C3B C4B 0.000 0.0 1 +VEA const_22 C5B C2B C3B CAB 0.000 0.0 1 +VEA sp2_sp2_65 C3B CAB CBB HBB 180.000 5.0 2 +VEA sp2_sp2_68 HAB CAB CBB HBBA 180.000 5.0 2 +VEA sp2_sp3_1 C1B C2B C5B H5B 150.000 20.0 6 +VEA const_23 N4 C1B C2B C3B 0.000 0.0 1 +VEA const_26 CHB C1B C2B C5B 0.000 0.0 1 +VEA const_27 C2B C1B N4 C4B 0.000 0.0 1 +VEA sp2_sp2_53 C2B C1B CHB C4A 180.000 5.0 2 +VEA sp2_sp2_56 N4 C1B CHB HHB 180.000 5.0 2 +VEA sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 +VEA sp2_sp2_60 N2 C4A CHB HHB 180.000 5.0 2 +VEA const_sp2_sp2_3 C2A C3A C4A N2 0.000 0.0 1 +VEA const_sp2_sp2_6 C5A C3A C4A CHB 0.000 0.0 1 +VEA sp2_sp3_7 C4A C3A C5A H5A 150.000 20.0 6 +VEA const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +VEA const_10 CAA C2A C3A C5A 0.000 0.0 1 +VEA sp2_sp3_14 C3A C2A CAA CBA -90.000 20.0 6 +VEA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +VEA sp2_sp3_20 O2A CGA CBA CAA 120.000 20.0 6 +VEA sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +VEA sp2_sp3_32 C4D C3D CAD CBD -90.000 20.0 6 +VEA const_101 C1D C2D C3D C4D 0.000 0.0 1 +VEA const_104 C5D C2D C3D CAD 0.000 0.0 1 +VEA const_41 C2D C3D C4D N1 0.000 0.0 1 +VEA const_44 CAD C3D C4D CHA 0.000 0.0 1 +VEA const_49 N1 C1D C2D C3D 0.000 0.0 1 +VEA const_52 CHD C1D C2D C5D 0.000 0.0 1 +VEA sp2_sp3_37 C1D C2D C5D H5D 150.000 20.0 6 +VEA const_45 C3D C4D N1 C1D 0.000 0.0 1 +VEA sp2_sp2_81 C3D C4D CHA C1A 180.000 5.0 2 +VEA sp2_sp2_84 N1 C4D CHA HHA 180.000 5.0 2 +VEA sp2_sp2_75 C2A C1A CHA C4D 180.000 5.0 2 +VEA sp2_sp2_78 N2 C1A CHA HHA 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VEA plan-1 CGD 0.020 -VEA plan-1 O2D 0.020 -VEA plan-1 O1D 0.020 -VEA plan-1 CBD 0.020 -VEA plan-2 C3D 0.020 -VEA plan-2 CAD 0.020 -VEA plan-2 C2D 0.020 -VEA plan-2 C4D 0.020 -VEA plan-2 N1 0.020 -VEA plan-2 C1D 0.020 -VEA plan-2 C5D 0.020 -VEA plan-2 CHA 0.020 -VEA plan-2 CHD 0.020 -VEA plan-2 HHA 0.020 -VEA plan-2 HHD 0.020 -VEA plan-3 CHA 0.020 -VEA plan-3 C4D 0.020 -VEA plan-3 C1A 0.020 -VEA plan-3 HHA 0.020 -VEA plan-4 CHD 0.020 -VEA plan-4 C1D 0.020 -VEA plan-4 C4C 0.020 -VEA plan-4 HHD 0.020 -VEA plan-5 C4C 0.020 -VEA plan-5 CHD 0.020 -VEA plan-5 C3C 0.020 -VEA plan-5 N3 0.020 -VEA plan-5 C2C 0.020 -VEA plan-5 C1C 0.020 -VEA plan-5 CAC 0.020 -VEA plan-5 C5C 0.020 -VEA plan-5 O 0.020 -VEA plan-5 HHD 0.020 -VEA plan-5 HAC 0.020 -VEA plan-6 CAC 0.020 -VEA plan-6 C3C 0.020 -VEA plan-6 CBC 0.020 -VEA plan-6 HAC 0.020 -VEA plan-6 HBC 0.020 -VEA plan-6 HBCA 0.020 -VEA plan-7 C1A 0.020 -VEA plan-7 CHA 0.020 -VEA plan-7 N2 0.020 -VEA plan-7 C2A 0.020 -VEA plan-7 C4A 0.020 -VEA plan-7 C3A 0.020 -VEA plan-7 CHB 0.020 -VEA plan-7 C5A 0.020 -VEA plan-7 CAA 0.020 -VEA plan-7 HHA 0.020 -VEA plan-7 HHB 0.020 -VEA plan-8 C4B 0.020 -VEA plan-8 O 0.020 -VEA plan-8 C3B 0.020 -VEA plan-8 N4 0.020 -VEA plan-8 C2B 0.020 -VEA plan-8 C1B 0.020 -VEA plan-8 CAB 0.020 -VEA plan-8 C5B 0.020 -VEA plan-8 CHB 0.020 -VEA plan-8 HAB 0.020 -VEA plan-8 HHB 0.020 -VEA plan-9 CAB 0.020 -VEA plan-9 C3B 0.020 -VEA plan-9 CBB 0.020 -VEA plan-9 HAB 0.020 -VEA plan-9 HBB 0.020 -VEA plan-9 HBBA 0.020 -VEA plan-10 CHB 0.020 -VEA plan-10 C1B 0.020 -VEA plan-10 C4A 0.020 -VEA plan-10 HHB 0.020 -VEA plan-11 CGA 0.020 -VEA plan-11 CBA 0.020 -VEA plan-11 O1A 0.020 -VEA plan-11 O2A 0.020 +VEA plan-1 C1D 0.020 +VEA plan-1 C2D 0.020 +VEA plan-1 C3D 0.020 +VEA plan-1 C4D 0.020 +VEA plan-1 C5D 0.020 +VEA plan-1 CAD 0.020 +VEA plan-1 CHA 0.020 +VEA plan-1 CHD 0.020 +VEA plan-1 N1 0.020 +VEA plan-2 C1C 0.020 +VEA plan-2 C2C 0.020 +VEA plan-2 C3C 0.020 +VEA plan-2 C4C 0.020 +VEA plan-2 C5C 0.020 +VEA plan-2 CAC 0.020 +VEA plan-2 CHD 0.020 +VEA plan-2 N3 0.020 +VEA plan-2 O 0.020 +VEA plan-3 C1A 0.020 +VEA plan-3 C2A 0.020 +VEA plan-3 C3A 0.020 +VEA plan-3 C4A 0.020 +VEA plan-3 C5A 0.020 +VEA plan-3 CAA 0.020 +VEA plan-3 CHA 0.020 +VEA plan-3 CHB 0.020 +VEA plan-3 N2 0.020 +VEA plan-4 C1B 0.020 +VEA plan-4 C2B 0.020 +VEA plan-4 C3B 0.020 +VEA plan-4 C4B 0.020 +VEA plan-4 C5B 0.020 +VEA plan-4 CAB 0.020 +VEA plan-4 CHB 0.020 +VEA plan-4 N4 0.020 +VEA plan-4 O 0.020 +VEA plan-5 CBD 0.020 +VEA plan-5 CGD 0.020 +VEA plan-5 O1D 0.020 +VEA plan-5 O2D 0.020 +VEA plan-6 C1A 0.020 +VEA plan-6 C4D 0.020 +VEA plan-6 CHA 0.020 +VEA plan-6 HHA 0.020 +VEA plan-7 C1D 0.020 +VEA plan-7 C4C 0.020 +VEA plan-7 CHD 0.020 +VEA plan-7 HHD 0.020 +VEA plan-8 C3C 0.020 +VEA plan-8 CAC 0.020 +VEA plan-8 CBC 0.020 +VEA plan-8 HAC 0.020 +VEA plan-9 CAC 0.020 +VEA plan-9 CBC 0.020 +VEA plan-9 HBC 0.020 +VEA plan-9 HBCA 0.020 +VEA plan-10 C3B 0.020 +VEA plan-10 CAB 0.020 +VEA plan-10 CBB 0.020 +VEA plan-10 HAB 0.020 +VEA plan-11 CAB 0.020 +VEA plan-11 CBB 0.020 +VEA plan-11 HBB 0.020 +VEA plan-11 HBBA 0.020 +VEA plan-12 C1B 0.020 +VEA plan-12 C4A 0.020 +VEA plan-12 CHB 0.020 +VEA plan-12 HHB 0.020 +VEA plan-13 CBA 0.020 +VEA plan-13 CGA 0.020 +VEA plan-13 O1A 0.020 +VEA plan-13 O2A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VEA ring-1 C3D YES +VEA ring-1 C2D YES +VEA ring-1 C4D YES +VEA ring-1 N1 YES +VEA ring-1 C1D YES +VEA ring-2 C4C YES +VEA ring-2 C3C YES +VEA ring-2 C2C YES +VEA ring-2 N3 YES +VEA ring-2 C1C YES +VEA ring-3 N2 YES +VEA ring-3 C1A YES +VEA ring-3 C4A YES +VEA ring-3 C3A YES +VEA ring-3 C2A YES +VEA ring-4 C4B YES +VEA ring-4 C3B YES +VEA ring-4 C2B YES +VEA ring-4 N4 YES +VEA ring-4 C1B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VEA acedrg 289 "dictionary generator" +VEA acedrg_database 12 "data source" +VEA rdkit 2019.09.1 "Chemoinformatics tool" +VEA servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VEA servalcat 0.4.62 'optimization tool' diff --git a/v/VER.cif b/v/VER.cif new file mode 100644 index 0000000000..48b8710c72 --- /dev/null +++ b/v/VER.cif @@ -0,0 +1,553 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VER VER IRON-OCTAETHYLPORPHYRIN NON-POLYMER 63 37 . + +data_comp_VER + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VER FE FE FE FE 1.00 23.583 20.624 -31.501 +VER NA NA N NRD5 0 25.038 19.295 -31.860 +VER NB NB N NRD5 -1 24.743 21.313 -29.957 +VER NC NC N NRD5 0 22.446 22.275 -31.457 +VER ND ND N NRD5 0 22.693 20.190 -33.295 +VER C1A C1A C CR5 0 24.735 18.134 -32.494 +VER CHA CHA C C1 0 23.660 17.983 -33.419 +VER C4D C4D C CR5 0 22.894 19.022 -33.956 +VER C1B C1B C CR5 0 26.040 21.039 -29.652 +VER CHB CHB C C1 0 26.736 20.014 -30.300 +VER C4A C4A C CR5 0 26.157 19.050 -31.126 +VER C1C C1C C CR5 0 22.452 23.098 -30.406 +VER O O O O 0 23.086 22.786 -29.255 +VER C4B C4B C CR5 0 24.345 22.309 -29.158 +VER C1D C1D C CR5 0 21.946 20.985 -34.108 +VER CHD CHD C C1 0 21.520 22.262 -33.703 +VER C4C C4C C CR5 0 21.702 22.899 -32.453 +VER C3A C3A C CR5 0 26.507 17.722 -31.256 +VER CMA CMA C CR15 0 25.635 17.149 -32.133 +VER C2B C2B C CR5 0 26.471 21.873 -28.631 +VER CMB CMB C CH3 0 27.826 21.885 -27.980 +VER C3B C3B C CR5 0 25.369 22.691 -28.286 +VER CAB CAB C C1 0 25.323 23.758 -27.272 +VER CBB CBB C C2 0 24.283 24.307 -26.695 +VER C2C C2C C CR5 0 21.745 24.245 -30.689 +VER CMC CMC C CH3 0 21.542 25.366 -29.713 +VER C3C C3C C CR5 0 21.220 24.122 -31.989 +VER CAC CAC C C1 0 20.416 25.163 -32.667 +VER CBC CBC C C2 0 19.517 25.068 -33.618 +VER C2D C2D C CR5 0 21.725 20.334 -35.299 +VER CMD CMD C CH3 0 20.955 20.852 -36.487 +VER C3D C3D C CR5 0 22.325 19.109 -35.208 +VER CAD CAD C CH2 0 22.369 18.040 -36.271 +VER CBD CBD C CH2 0 23.570 18.132 -37.212 +VER CGD CGD C C 0 23.242 18.459 -38.667 +VER O1D O1D O OC -1 22.946 17.513 -39.427 +VER O2D O2D O O 0 23.287 19.655 -39.024 +VER C1 C1 C CH3 0 27.644 16.982 -30.607 +VER HHA HHA H H 0 23.560 17.112 -33.778 +VER HHB HHB H H 0 27.642 19.882 -30.058 +VER HHD HHD H H 0 21.033 22.764 -34.339 +VER HMA HMA H H 0 25.651 16.243 -32.424 +VER HMB1 HMB1 H H 0 28.041 22.784 -27.684 +VER HMB2 HMB2 H H 0 28.500 21.594 -28.616 +VER HMB3 HMB3 H H 0 27.826 21.286 -27.216 +VER HAB HAB H H 0 26.156 24.048 -26.935 +VER HBB1 HBB1 H H 0 24.407 24.967 -26.034 +VER HBB2 HBB2 H H 0 23.412 24.048 -26.946 +VER HMC1 HMC1 H H 0 21.619 26.218 -30.173 +VER HMC2 HMC2 H H 0 22.215 25.318 -29.015 +VER HMC3 HMC3 H H 0 20.659 25.296 -29.315 +VER HAC HAC H H 0 20.491 26.035 -32.312 +VER HBC1 HBC1 H H 0 19.079 25.843 -33.929 +VER HBC2 HBC2 H H 0 19.315 24.230 -33.998 +VER HMD1 HMD1 H H 0 21.397 20.588 -37.310 +VER HMD2 HMD2 H H 0 20.907 21.820 -36.458 +VER HMD3 HMD3 H H 0 20.055 20.486 -36.475 +VER HAD1 HAD1 H H 0 21.544 18.070 -36.803 +VER HAD2 HAD2 H H 0 22.381 17.158 -35.840 +VER HBD1 HBD1 H H 0 24.050 17.273 -37.190 +VER HBD2 HBD2 H H 0 24.189 18.820 -36.874 +VER H11 H11 H H 0 27.452 16.030 -30.602 +VER H12 H12 H H 0 27.755 17.291 -29.693 +VER H13 H13 H H 0 28.462 17.143 -31.104 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VER NA N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +VER NB N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){1|C<3>,1|C<4>} +VER NC N[5a](C[5a]C[5a]C)(C[5a]C[5a]O){1|C<3>,1|C<4>} +VER ND N[5a](C[5a]C[5a]C)2{2|C<4>} +VER C1A C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VER CHA C(C[5a]C[5a]N[5a])2(H) +VER C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VER C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|O<2>} +VER CHB C(C[5a]C[5a]N[5a])2(H) +VER C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +VER C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){2|C<3>} +VER O O(C[5a]C[5a]N[5a])2 +VER C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(OC[5a]){1|C<3>,1|C<4>} +VER C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VER CHD C(C[5a]C[5a]N[5a])2(H) +VER C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<4>,1|O<2>} +VER C3A C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +VER CMA C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +VER C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|O<2>} +VER CMB C(C[5a]C[5a]2)(H)3 +VER C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCH){1|C<3>} +VER CAB C(C[5a]C[5a]2)(CHH)(H) +VER CBB C(CC[5a]H)(H)2 +VER C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3){1|C<3>} +VER CMC C(C[5a]C[5a]2)(H)3 +VER C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|O<2>} +VER CAC C(C[5a]C[5a]2)(CHH)(H) +VER CBC C(CC[5a]H)(H)2 +VER C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VER CMD C(C[5a]C[5a]2)(H)3 +VER C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VER CAD C(C[5a]C[5a]2)(CCHH)(H)2 +VER CBD C(CC[5a]HH)(COO)(H)2 +VER CGD C(CCHH)(O)2 +VER O1D O(CCO) +VER O2D O(CCO) +VER C1 C(C[5a]C[5a]2)(H)3 +VER HHA H(CC[5a]2) +VER HHB H(CC[5a]2) +VER HHD H(CC[5a]2) +VER HMA H(C[5a]C[5a]2) +VER HMB1 H(CC[5a]HH) +VER HMB2 H(CC[5a]HH) +VER HMB3 H(CC[5a]HH) +VER HAB H(CC[5a]C) +VER HBB1 H(CCH) +VER HBB2 H(CCH) +VER HMC1 H(CC[5a]HH) +VER HMC2 H(CC[5a]HH) +VER HMC3 H(CC[5a]HH) +VER HAC H(CC[5a]C) +VER HBC1 H(CCH) +VER HBC2 H(CCH) +VER HMD1 H(CC[5a]HH) +VER HMD2 H(CC[5a]HH) +VER HMD3 H(CC[5a]HH) +VER HAD1 H(CC[5a]CH) +VER HAD2 H(CC[5a]CH) +VER HBD1 H(CCCH) +VER HBD2 H(CCCH) +VER H11 H(CC[5a]HH) +VER H12 H(CC[5a]HH) +VER H13 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VER FE NA SING n 1.9 0.06 1.9 0.06 +VER FE NB SING n 1.9 0.06 1.9 0.06 +VER FE NC SING n 1.9 0.06 1.9 0.06 +VER FE ND SING n 1.9 0.06 1.9 0.06 +VER NA C1A DOUBLE y 1.353 0.0200 1.353 0.0200 +VER NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +VER NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +VER NB C4B SINGLE y 1.331 0.0200 1.331 0.0200 +VER NC C1C DOUBLE y 1.331 0.0200 1.331 0.0200 +VER NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +VER ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +VER ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +VER C1A CHA SINGLE n 1.434 0.0200 1.434 0.0200 +VER C1A CMA SINGLE y 1.389 0.0200 1.389 0.0200 +VER CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +VER C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +VER C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +VER C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +VER CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +VER C4A C3A SINGLE y 1.374 0.0200 1.374 0.0200 +VER C1C O SINGLE n 1.350 0.0103 1.350 0.0103 +VER C1C C2C SINGLE y 1.378 0.0200 1.378 0.0200 +VER O C4B SINGLE n 1.350 0.0100 1.350 0.0100 +VER C4B C3B DOUBLE y 1.392 0.0200 1.392 0.0200 +VER C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 +VER C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +VER CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +VER C4C C3C SINGLE y 1.388 0.0111 1.388 0.0111 +VER C3A CMA DOUBLE y 1.366 0.0100 1.366 0.0100 +VER C3A C1 SINGLE n 1.503 0.0100 1.503 0.0100 +VER C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +VER C2B C3B SINGLE y 1.413 0.0200 1.413 0.0200 +VER C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +VER CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +VER C2C CMC SINGLE n 1.499 0.0100 1.499 0.0100 +VER C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +VER C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +VER CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +VER C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +VER C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +VER C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +VER CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +VER CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +VER CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +VER CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +VER CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +VER CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +VER CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +VER CMA HMA SINGLE n 1.085 0.0150 0.952 0.0200 +VER CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +VER CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +VER CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +VER CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +VER CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +VER CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +VER CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +VER CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +VER CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +VER CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +VER CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +VER C1 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +VER C1 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +VER C1 H13 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VER C1A NA C4A 105.631 3.00 +VER C1B NB C4B 105.474 2.48 +VER C1C NC C4C 105.639 2.48 +VER C4D ND C1D 105.249 3.00 +VER NA C1A CHA 122.264 3.00 +VER NA C1A CMA 109.282 2.03 +VER CHA C1A CMA 128.453 3.00 +VER C1A CHA C4D 124.237 3.00 +VER C1A CHA HHA 117.882 3.00 +VER C4D CHA HHA 117.882 3.00 +VER ND C4D CHA 122.751 3.00 +VER ND C4D C3D 108.743 1.50 +VER CHA C4D C3D 128.506 3.00 +VER NB C1B CHB 122.492 3.00 +VER NB C1B C2B 109.261 1.50 +VER CHB C1B C2B 128.247 3.00 +VER C1B CHB C4A 124.237 3.00 +VER C1B CHB HHB 117.882 3.00 +VER C4A CHB HHB 117.882 3.00 +VER NA C4A CHB 122.560 3.00 +VER NA C4A C3A 109.126 1.50 +VER CHB C4A C3A 128.314 3.00 +VER NC C1C O 121.357 3.00 +VER NC C1C C2C 109.629 1.50 +VER O C1C C2C 129.014 3.00 +VER C1C O C4B 121.813 3.00 +VER NB C4B O 121.603 3.00 +VER NB C4B C3B 109.137 2.98 +VER O C4B C3B 129.260 3.00 +VER ND C1D CHD 122.751 3.00 +VER ND C1D C2D 108.743 1.50 +VER CHD C1D C2D 128.506 3.00 +VER C1D CHD C4C 124.237 3.00 +VER C1D CHD HHD 117.882 3.00 +VER C4C CHD HHD 117.882 3.00 +VER NC C4C CHD 121.689 3.00 +VER NC C4C C3C 109.429 2.29 +VER CHD C4C C3C 128.881 3.00 +VER C4A C3A CMA 108.602 3.00 +VER C4A C3A C1 127.562 1.50 +VER CMA C3A C1 123.836 3.00 +VER C1A CMA C3A 107.359 3.00 +VER C1A CMA HMA 127.148 1.50 +VER C3A CMA HMA 125.493 1.50 +VER C1B C2B CMB 126.793 1.50 +VER C1B C2B C3B 108.156 3.00 +VER CMB C2B C3B 125.051 3.00 +VER C2B CMB HMB1 109.572 1.50 +VER C2B CMB HMB2 109.572 1.50 +VER C2B CMB HMB3 109.572 1.50 +VER HMB1 CMB HMB2 109.322 1.87 +VER HMB1 CMB HMB3 109.322 1.87 +VER HMB2 CMB HMB3 109.322 1.87 +VER C4B C3B C2B 107.973 3.00 +VER C4B C3B CAB 125.303 3.00 +VER C2B C3B CAB 126.724 3.00 +VER C3B CAB CBB 127.109 3.00 +VER C3B CAB HAB 116.019 1.61 +VER CBB CAB HAB 116.872 2.59 +VER CAB CBB HBB1 119.970 1.50 +VER CAB CBB HBB2 119.970 1.50 +VER HBB1 CBB HBB2 120.061 1.50 +VER C1C C2C CMC 126.469 3.00 +VER C1C C2C C3C 107.736 3.00 +VER CMC C2C C3C 125.795 3.00 +VER C2C CMC HMC1 109.590 1.50 +VER C2C CMC HMC2 109.590 1.50 +VER C2C CMC HMC3 109.590 1.50 +VER HMC1 CMC HMC2 109.322 1.87 +VER HMC1 CMC HMC3 109.322 1.87 +VER HMC2 CMC HMC3 109.322 1.87 +VER C4C C3C C2C 107.567 3.00 +VER C4C C3C CAC 126.731 3.00 +VER C2C C3C CAC 125.702 3.00 +VER C3C CAC CBC 127.109 3.00 +VER C3C CAC HAC 116.019 1.61 +VER CBC CAC HAC 116.872 2.59 +VER CAC CBC HBC1 119.970 1.50 +VER CAC CBC HBC2 119.970 1.50 +VER HBC1 CBC HBC2 120.061 1.50 +VER C1D C2D CMD 126.624 1.50 +VER C1D C2D C3D 108.632 3.00 +VER CMD C2D C3D 124.744 3.00 +VER C2D CMD HMD1 109.572 1.50 +VER C2D CMD HMD2 109.572 1.50 +VER C2D CMD HMD3 109.572 1.50 +VER HMD1 CMD HMD2 109.322 1.87 +VER HMD1 CMD HMD3 109.322 1.87 +VER HMD2 CMD HMD3 109.322 1.87 +VER C4D C3D C2D 108.632 3.00 +VER C4D C3D CAD 125.377 3.00 +VER C2D C3D CAD 125.990 1.50 +VER C3D CAD CBD 113.932 3.00 +VER C3D CAD HAD1 109.001 1.50 +VER C3D CAD HAD2 109.001 1.50 +VER CBD CAD HAD1 108.631 1.50 +VER CBD CAD HAD2 108.631 1.50 +VER HAD1 CAD HAD2 107.419 2.31 +VER CAD CBD CGD 114.716 3.00 +VER CAD CBD HBD1 108.790 1.50 +VER CAD CBD HBD2 108.790 1.50 +VER CGD CBD HBD1 108.586 1.50 +VER CGD CBD HBD2 108.586 1.50 +VER HBD1 CBD HBD2 107.505 1.50 +VER CBD CGD O1D 117.968 3.00 +VER CBD CGD O2D 117.968 3.00 +VER O1D CGD O2D 124.063 1.82 +VER C3A C1 H11 109.464 1.50 +VER C3A C1 H12 109.464 1.50 +VER C3A C1 H13 109.464 1.50 +VER H11 C1 H12 109.322 1.87 +VER H11 C1 H13 109.322 1.87 +VER H12 C1 H13 109.322 1.87 +VER NC FE NB 87.799 5.524 +VER NC FE ND 87.799 5.524 +VER NC FE NA 157.262 7.796 +VER NB FE ND 157.262 7.796 +VER NB FE NA 87.799 5.524 +VER ND FE NA 87.799 5.524 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VER const_sp2_sp2_1 CMA C1A NA C4A 0.000 0.0 1 +VER const_57 C3A C4A NA C1A 0.000 0.0 1 +VER sp2_sp2_81 NC C1C O C4B 180.000 5.0 2 +VER const_31 NC C1C C2C C3C 0.000 0.0 1 +VER const_34 O C1C C2C CMC 0.000 0.0 1 +VER sp2_sp2_83 NB C4B O C1C 180.000 5.0 2 +VER const_25 C2B C3B C4B NB 0.000 0.0 1 +VER const_28 CAB C3B C4B O 0.000 0.0 1 +VER sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +VER sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +VER const_53 ND C1D C2D C3D 0.000 0.0 1 +VER const_56 CHD C1D C2D CMD 0.000 0.0 1 +VER sp2_sp2_89 C3C C4C CHD C1D 180.000 5.0 2 +VER sp2_sp2_92 NC C4C CHD HHD 180.000 5.0 2 +VER const_39 C2C C3C C4C NC 0.000 0.0 1 +VER const_42 CAC C3C C4C CHD 0.000 0.0 1 +VER const_sp2_sp2_7 C4A C3A CMA C1A 0.000 0.0 1 +VER const_10 C1 C3A CMA HMA 0.000 0.0 1 +VER sp2_sp3_1 C4A C3A C1 H11 150.000 20.0 6 +VER sp2_sp3_7 C1B C2B CMB HMB1 150.000 20.0 6 +VER const_21 C1B C2B C3B C4B 0.000 0.0 1 +VER const_24 CMB C2B C3B CAB 0.000 0.0 1 +VER const_59 C3B C4B NB C1B 0.000 0.0 1 +VER const_15 C2B C1B NB C4B 0.000 0.0 1 +VER sp2_sp2_93 C4B C3B CAB CBB 180.000 5.0 2 +VER sp2_sp2_96 C2B C3B CAB HAB 180.000 5.0 2 +VER sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +VER sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +VER sp2_sp3_13 C1C C2C CMC HMC1 150.000 20.0 6 +VER const_35 C1C C2C C3C C4C 0.000 0.0 1 +VER const_38 CMC C2C C3C CAC 0.000 0.0 1 +VER sp2_sp2_101 C4C C3C CAC CBC 180.000 5.0 2 +VER sp2_sp2_104 C2C C3C CAC HAC 180.000 5.0 2 +VER sp2_sp2_105 C3C CAC CBC HBC1 180.000 5.0 2 +VER sp2_sp2_108 HAC CAC CBC HBC2 180.000 5.0 2 +VER sp2_sp3_19 C1D C2D CMD HMD1 150.000 20.0 6 +VER const_49 C1D C2D C3D C4D 0.000 0.0 1 +VER const_52 CMD C2D C3D CAD 0.000 0.0 1 +VER const_29 C2C C1C NC C4C 0.000 0.0 1 +VER const_61 C3C C4C NC C1C 0.000 0.0 1 +VER sp2_sp3_26 C4D C3D CAD CBD -90.000 20.0 6 +VER sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +VER sp2_sp3_32 O1D CGD CBD CAD 120.000 20.0 6 +VER const_63 C2D C1D ND C4D 0.000 0.0 1 +VER const_43 C3D C4D ND C1D 0.000 0.0 1 +VER const_sp2_sp2_3 NA C1A CMA C3A 0.000 0.0 1 +VER const_sp2_sp2_6 CHA C1A CMA HMA 0.000 0.0 1 +VER sp2_sp2_65 CMA C1A CHA C4D 180.000 5.0 2 +VER sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 +VER sp2_sp2_69 C3D C4D CHA C1A 180.000 5.0 2 +VER sp2_sp2_72 ND C4D CHA HHA 180.000 5.0 2 +VER const_45 C2D C3D C4D ND 0.000 0.0 1 +VER const_48 CAD C3D C4D CHA 0.000 0.0 1 +VER const_17 NB C1B C2B C3B 0.000 0.0 1 +VER const_20 CHB C1B C2B CMB 0.000 0.0 1 +VER sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 +VER sp2_sp2_76 NB C1B CHB HHB 180.000 5.0 2 +VER sp2_sp2_77 C3A C4A CHB C1B 180.000 5.0 2 +VER sp2_sp2_80 NA C4A CHB HHB 180.000 5.0 2 +VER const_11 CMA C3A C4A NA 0.000 0.0 1 +VER const_14 C1 C3A C4A CHB 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VER plan-1 C1 0.020 +VER plan-1 C1A 0.020 +VER plan-1 C3A 0.020 +VER plan-1 C4A 0.020 +VER plan-1 CHA 0.020 +VER plan-1 CHB 0.020 +VER plan-1 CMA 0.020 +VER plan-1 HMA 0.020 +VER plan-1 NA 0.020 +VER plan-2 C1C 0.020 +VER plan-2 C2C 0.020 +VER plan-2 C3C 0.020 +VER plan-2 C4C 0.020 +VER plan-2 CAC 0.020 +VER plan-2 CHD 0.020 +VER plan-2 CMC 0.020 +VER plan-2 NC 0.020 +VER plan-2 O 0.020 +VER plan-3 C1B 0.020 +VER plan-3 C2B 0.020 +VER plan-3 C3B 0.020 +VER plan-3 C4B 0.020 +VER plan-3 CAB 0.020 +VER plan-3 CHB 0.020 +VER plan-3 CMB 0.020 +VER plan-3 NB 0.020 +VER plan-3 O 0.020 +VER plan-4 C1D 0.020 +VER plan-4 C2D 0.020 +VER plan-4 C3D 0.020 +VER plan-4 C4D 0.020 +VER plan-4 CAD 0.020 +VER plan-4 CHA 0.020 +VER plan-4 CHD 0.020 +VER plan-4 CMD 0.020 +VER plan-4 ND 0.020 +VER plan-5 C1A 0.020 +VER plan-5 C4D 0.020 +VER plan-5 CHA 0.020 +VER plan-5 HHA 0.020 +VER plan-6 C1B 0.020 +VER plan-6 C4A 0.020 +VER plan-6 CHB 0.020 +VER plan-6 HHB 0.020 +VER plan-7 C1D 0.020 +VER plan-7 C4C 0.020 +VER plan-7 CHD 0.020 +VER plan-7 HHD 0.020 +VER plan-8 C3B 0.020 +VER plan-8 CAB 0.020 +VER plan-8 CBB 0.020 +VER plan-8 HAB 0.020 +VER plan-9 CAB 0.020 +VER plan-9 CBB 0.020 +VER plan-9 HBB1 0.020 +VER plan-9 HBB2 0.020 +VER plan-10 C3C 0.020 +VER plan-10 CAC 0.020 +VER plan-10 CBC 0.020 +VER plan-10 HAC 0.020 +VER plan-11 CAC 0.020 +VER plan-11 CBC 0.020 +VER plan-11 HBC1 0.020 +VER plan-11 HBC2 0.020 +VER plan-12 CBD 0.020 +VER plan-12 CGD 0.020 +VER plan-12 O1D 0.020 +VER plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VER ring-1 NA YES +VER ring-1 C1A YES +VER ring-1 C4A YES +VER ring-1 C3A YES +VER ring-1 CMA YES +VER ring-2 NC YES +VER ring-2 C1C YES +VER ring-2 C4C YES +VER ring-2 C2C YES +VER ring-2 C3C YES +VER ring-3 NB YES +VER ring-3 C1B YES +VER ring-3 C4B YES +VER ring-3 C2B YES +VER ring-3 C3B YES +VER ring-4 ND YES +VER ring-4 C4D YES +VER ring-4 C1D YES +VER ring-4 C2D YES +VER ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VER acedrg 289 "dictionary generator" +VER acedrg_database 12 "data source" +VER rdkit 2019.09.1 "Chemoinformatics tool" +VER servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VER servalcat 0.4.62 'optimization tool' diff --git a/v/VG1.cif b/v/VG1.cif index 9195ecd744..7a10764690 100644 --- a/v/VG1.cif +++ b/v/VG1.cif @@ -1,7 +1,3 @@ -# ------------------------------------------------ -# -# --- LIST OF MONOMERS --- -# data_comp_list loop_ _chem_comp.id @@ -11,132 +7,168 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VG1 VG1 'ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA' pyranose 31 20 . -# ------------------------------------------------------ -# ------------------------------------------------------ -# -# --- DESCRIPTION OF MONOMERS --- -# +VG1 VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE NON-POLYMER 30 19 . + data_comp_VG1 -# + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z - VG1 C1 C CH1 0.000 0.000 0.000 0.000 - VG1 H1 H H 0.000 0.317 -0.724 0.763 - VG1 O1 O O2 0.000 -0.495 1.178 0.639 - VG1 P P P 0.000 -1.116 0.714 2.051 - VG1 OP1 O OP -0.666 -1.660 1.922 2.783 - VG1 OP2 O OP -0.666 -2.235 -0.276 1.809 - VG1 OP3 O OP -0.666 -0.036 0.063 2.888 - VG1 O5 O O2 0.000 -1.033 -0.575 -0.798 - VG1 C5 C CH1 0.000 -1.539 0.448 -1.652 - VG1 H5 H H 0.000 -1.817 1.323 -1.048 - VG1 C4 C CH1 0.000 -0.469 0.852 -2.669 - VG1 H4 H H 0.000 -0.173 -0.026 -3.260 - VG1 O4 O OH1 0.000 -0.989 1.859 -3.539 - VG1 HO4 H H 0.000 -0.309 2.116 -4.176 - VG1 C3 C CH1 0.000 0.751 1.401 -1.921 - VG1 H3 H H 0.000 0.482 2.341 -1.418 - VG1 O3 O OH1 0.000 1.814 1.639 -2.846 - VG1 HO3 H H 0.000 2.583 1.980 -2.370 - VG1 C2 C CH1 0.000 1.196 0.369 -0.879 - VG1 H2 H H 0.000 1.567 -0.531 -1.390 - VG1 O2 O OH1 0.000 2.236 0.918 -0.066 - VG1 HO2 H H 0.000 2.509 0.264 0.591 - VG1 C6 C CH2 0.000 -2.773 -0.071 -2.390 - VG1 H61 H H 0.000 -2.497 -0.938 -2.994 - VG1 H62 H H 0.000 -3.164 0.715 -3.041 - VG1 O6 O O2 0.000 -3.772 -0.447 -1.442 - VG1 V V V 0.000 -5.217 -1.056 -2.404 - VG1 OV2 O O 0.000 -5.747 0.097 -3.349 - VG1 OV1 O OH1 0.000 -6.555 -1.564 -1.248 - VG1 HTV H H 0.000 -7.344 -1.893 -1.633 - VG1 OV3 O O 0.000 -4.780 -2.299 -3.281 +VG1 V V V V 6.00 37.850 66.570 69.005 +VG1 C1 C1 C CH1 0 39.643 68.855 74.381 +VG1 C2 C2 C CH1 0 40.108 70.189 73.776 +VG1 C3 C3 C CH1 0 38.964 70.921 73.062 +VG1 C4 C4 C CH1 0 38.203 70.033 72.071 +VG1 C5 C5 C CH1 0 37.806 68.686 72.697 +VG1 C6 C6 C CH2 0 37.376 67.611 71.701 +VG1 O1 O1 O O2 0 38.881 69.096 75.535 +VG1 O2 O2 O OH1 0 40.688 70.987 74.806 +VG1 O3 O3 O OH1 0 39.537 72.059 72.413 +VG1 O4 O4 O OH1 0 37.066 70.789 71.650 +VG1 O5 O5 O O2 0 38.906 68.077 73.426 +VG1 O6 O6 O OC -1 38.427 67.226 70.816 +VG1 P P P P 0 38.487 67.952 76.616 +VG1 OP1 OP1 O OP -1 39.786 67.376 77.162 +VG1 OP2 OP2 O OP -1 37.689 68.659 77.701 +VG1 OP3 OP3 O O 0 37.650 66.903 75.898 +VG1 OV1 OV1 O O -1 37.458 68.097 68.556 +VG1 OV2 OV2 O O -2 39.374 66.046 68.701 +VG1 OV3 OV3 O O -2 36.751 65.467 69.527 +VG1 H1 H1 H H 0 40.442 68.340 74.636 +VG1 H2 H2 H H 0 40.810 69.997 73.112 +VG1 H3 H3 H H 0 38.323 71.245 73.748 +VG1 H4 H4 H H 0 38.783 69.872 71.278 +VG1 H5 H5 H H 0 37.053 68.848 73.327 +VG1 H61 H61 H H 0 36.611 67.942 71.172 +VG1 H62 H62 H H 0 37.075 66.815 72.200 +VG1 HO2 HO2 H H 0 41.041 71.686 74.494 +VG1 HO3 HO3 H H 0 38.941 72.558 72.086 +VG1 HO4 HO4 H H 0 36.648 70.424 71.016 +VG1 HTV HTV H H 0 36.685 68.093 68.165 + loop_ _chem_comp_tree.comp_id _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type - VG1 C1 n/a O5 START - VG1 H1 C1 . . - VG1 O1 C1 P . - VG1 P O1 OP3 . - VG1 OP1 P . . - VG1 OP2 P . . - VG1 OP3 P . . - VG1 O5 C1 . END - VG1 C5 O5 C6 . - VG1 H5 C5 . . - VG1 C4 C5 C3 . - VG1 H4 C4 . . - VG1 O4 C4 HO4 . - VG1 HO4 O4 . . - VG1 C3 C4 C2 . - VG1 H3 C3 . . - VG1 O3 C3 HO3 . - VG1 HO3 O3 . . - VG1 C2 C3 O2 . - VG1 H2 C2 . . - VG1 O2 C2 HO2 . - VG1 HO2 O2 . . - VG1 C6 C5 O6 . - VG1 H61 C6 . . - VG1 H62 C6 . . - VG1 O6 C6 V . - VG1 V O6 OV3 . - VG1 OV2 V . . - VG1 OV1 V HTV . - VG1 HTV OV1 . . - VG1 OV3 V . . - VG1 C1 C2 . ADD +VG1 C1 n/a O5 START +VG1 H1 C1 . . +VG1 O1 C1 P . +VG1 P O1 OP3 . +VG1 OP1 P . . +VG1 OP2 P . . +VG1 OP3 P . . +VG1 O5 C1 . END +VG1 C5 O5 C6 . +VG1 H5 C5 . . +VG1 C4 C5 C3 . +VG1 H4 C4 . . +VG1 O4 C4 HO4 . +VG1 HO4 O4 . . +VG1 C3 C4 C2 . +VG1 H3 C3 . . +VG1 O3 C3 HO3 . +VG1 HO3 O3 . . +VG1 C2 C3 O2 . +VG1 H2 C2 . . +VG1 O2 C2 HO2 . +VG1 HO2 O2 . . +VG1 C6 C5 O6 . +VG1 H61 C6 . . +VG1 H62 C6 . . +VG1 O6 C6 V . +VG1 V O6 OV3 . +VG1 OV2 V . . +VG1 OV1 V HTV . +VG1 HTV OV1 . . +VG1 OV3 V . . +VG1 C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VG1 C1 C[6](C[6]C[6]HO)(O[6]C[6])(OP)(H){1|O<2>,2|C<4>,2|H<1>} +VG1 C2 C[6](C[6]C[6]HO)(C[6]O[6]HO)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +VG1 C3 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,2|H<1>,2|O<2>} +VG1 C4 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +VG1 C5 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,2|H<1>,2|O<2>} +VG1 C6 C(C[6]C[6]O[6]H)(H)2(O) +VG1 O1 O(C[6]C[6]O[6]H)(PO3) +VG1 O2 O(C[6]C[6]2H)(H) +VG1 O3 O(C[6]C[6]2H)(H) +VG1 O4 O(C[6]C[6]2H)(H) +VG1 O5 O[6](C[6]C[6]CH)(C[6]C[6]HO){1|C<4>,2|H<1>,2|O<2>} +VG1 O6 O(CC[6]HH) +VG1 P P(OC[6])(O)3 +VG1 OP1 O(PO3) +VG1 OP2 O(PO3) +VG1 OP3 O(PO3) +VG1 OV1 O(H) +VG1 OV2 O +VG1 OV3 O +VG1 H1 H(C[6]C[6]O[6]O) +VG1 H2 H(C[6]C[6]2O) +VG1 H3 H(C[6]C[6]2O) +VG1 H4 H(C[6]C[6]2O) +VG1 H5 H(C[6]C[6]O[6]C) +VG1 H61 H(CC[6]HO) +VG1 H62 H(CC[6]HO) +VG1 HO2 H(OC[6]) +VG1 HO3 H(OC[6]) +VG1 HO4 H(OC[6]) +VG1 HTV H(O) + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VG1 C1 C2 single 1.524 0.020 1.524 0.020 -VG1 O1 C1 single 1.426 0.020 1.426 0.020 -VG1 O5 C1 single 1.426 0.020 1.426 0.020 -VG1 H1 C1 single 1.089 0.010 0.989 0.005 -VG1 C2 C3 single 1.524 0.020 1.524 0.020 -VG1 O2 C2 single 1.432 0.020 1.432 0.020 -VG1 H2 C2 single 1.089 0.010 0.989 0.005 -VG1 C3 C4 single 1.524 0.020 1.524 0.020 -VG1 O3 C3 single 1.432 0.020 1.432 0.020 -VG1 H3 C3 single 1.089 0.010 0.989 0.005 -VG1 C4 C5 single 1.524 0.020 1.524 0.020 -VG1 O4 C4 single 1.432 0.020 1.432 0.020 -VG1 H4 C4 single 1.089 0.010 0.989 0.005 -VG1 C6 C5 single 1.524 0.020 1.524 0.020 -VG1 C5 O5 single 1.426 0.020 1.426 0.020 -VG1 H5 C5 single 1.089 0.010 0.989 0.005 -VG1 O6 C6 single 1.426 0.020 1.426 0.020 -VG1 H61 C6 single 1.089 0.010 0.989 0.005 -VG1 H62 C6 single 1.089 0.010 0.989 0.005 -VG1 P O1 single 1.610 0.020 1.610 0.020 -VG1 HO2 O2 single 0.970 0.012 0.839 0.014 -VG1 HO3 O3 single 0.970 0.012 0.839 0.014 -VG1 HO4 O4 single 0.970 0.012 0.839 0.014 -VG1 V O6 single 2.004 0.020 2.004 0.020 -VG1 OP1 P deloc 1.510 0.020 1.510 0.020 -VG1 OP2 P deloc 1.510 0.020 1.510 0.020 -VG1 OP3 P deloc 1.510 0.020 1.510 0.020 -VG1 OV1 V single 2.105 0.020 2.105 0.020 -VG1 OV2 V double 1.910 0.020 1.910 0.020 -VG1 OV3 V double 1.910 0.020 1.910 0.020 -VG1 HTV OV1 single 0.970 0.012 0.839 0.014 +VG1 O6 V SING n 2.0 0.04 2.0 0.04 +VG1 V OV1 SING n 1.64 0.03 1.64 0.03 +VG1 V OV2 DOUB n 1.64 0.03 1.64 0.03 +VG1 V OV3 DOUB n 1.64 0.03 1.64 0.03 +VG1 C1 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +VG1 C1 O1 SINGLE n 1.399 0.0109 1.399 0.0109 +VG1 C1 O5 SINGLE n 1.425 0.0105 1.425 0.0105 +VG1 C2 C3 SINGLE n 1.520 0.0139 1.520 0.0139 +VG1 C2 O2 SINGLE n 1.424 0.0100 1.424 0.0100 +VG1 C3 C4 SINGLE n 1.519 0.0145 1.519 0.0145 +VG1 C3 O3 SINGLE n 1.427 0.0105 1.427 0.0105 +VG1 C4 C5 SINGLE n 1.527 0.0100 1.527 0.0100 +VG1 C4 O4 SINGLE n 1.426 0.0100 1.426 0.0100 +VG1 C5 C6 SINGLE n 1.517 0.0159 1.517 0.0159 +VG1 C5 O5 SINGLE n 1.442 0.0112 1.442 0.0112 +VG1 C6 O6 SINGLE n 1.425 0.0103 1.425 0.0103 +VG1 O1 P SINGLE n 1.620 0.0143 1.620 0.0143 +VG1 P OP1 SINGLE n 1.521 0.0200 1.521 0.0200 +VG1 P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +VG1 P OP3 DOUBLE n 1.521 0.0200 1.521 0.0200 +VG1 C1 H1 SINGLE n 1.092 0.0100 0.984 0.0170 +VG1 C2 H2 SINGLE n 1.092 0.0100 0.985 0.0159 +VG1 C3 H3 SINGLE n 1.092 0.0100 0.992 0.0200 +VG1 C4 H4 SINGLE n 1.092 0.0100 0.995 0.0100 +VG1 C5 H5 SINGLE n 1.092 0.0100 0.995 0.0104 +VG1 C6 H61 SINGLE n 1.092 0.0100 0.987 0.0100 +VG1 C6 H62 SINGLE n 1.092 0.0100 0.987 0.0100 +VG1 O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +VG1 O3 HO3 SINGLE n 0.972 0.0180 0.840 0.0200 +VG1 O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +VG1 OV1 HTV SINGLE n 0.972 0.0180 0.866 0.0200 + loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 @@ -144,61 +176,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd - VG1 H1 C1 O1 109.470 3.000 - VG1 H1 C1 O5 109.470 3.000 - VG1 O1 C1 O5 109.470 3.000 - VG1 H1 C1 C2 108.340 3.000 - VG1 O1 C1 C2 109.470 3.000 - VG1 O5 C1 C2 109.470 3.000 - VG1 C1 O1 P 120.500 3.000 - VG1 O1 P OP1 108.200 3.000 - VG1 O1 P OP2 108.200 3.000 - VG1 O1 P OP3 108.200 3.000 - VG1 OP1 P OP2 119.900 3.000 - VG1 OP1 P OP3 119.900 3.000 - VG1 OP2 P OP3 119.900 3.000 - VG1 C1 O5 C5 111.800 3.000 - VG1 O5 C5 H5 109.470 3.000 - VG1 O5 C5 C4 109.470 3.000 - VG1 O5 C5 C6 109.470 3.000 - VG1 H5 C5 C4 108.340 3.000 - VG1 H5 C5 C6 108.340 3.000 - VG1 C4 C5 C6 111.000 3.000 - VG1 C5 C4 H4 108.340 3.000 - VG1 C5 C4 O4 109.470 3.000 - VG1 C5 C4 C3 111.000 3.000 - VG1 H4 C4 O4 109.470 3.000 - VG1 H4 C4 C3 108.340 3.000 - VG1 O4 C4 C3 109.470 3.000 - VG1 C4 O4 HO4 109.470 3.000 - VG1 C4 C3 H3 108.340 3.000 - VG1 C4 C3 O3 109.470 3.000 - VG1 C4 C3 C2 111.000 3.000 - VG1 H3 C3 O3 109.470 3.000 - VG1 H3 C3 C2 108.340 3.000 - VG1 O3 C3 C2 109.470 3.000 - VG1 C3 O3 HO3 109.470 3.000 - VG1 C3 C2 H2 108.340 3.000 - VG1 C3 C2 O2 109.470 3.000 - VG1 C3 C2 C1 111.000 3.000 - VG1 H2 C2 O2 109.470 3.000 - VG1 H2 C2 C1 108.340 3.000 - VG1 O2 C2 C1 109.470 3.000 - VG1 C2 O2 HO2 109.470 3.000 - VG1 C5 C6 H61 109.470 3.000 - VG1 C5 C6 H62 109.470 3.000 - VG1 C5 C6 O6 109.470 3.000 - VG1 H61 C6 H62 107.900 3.000 - VG1 H61 C6 O6 109.470 3.000 - VG1 H62 C6 O6 109.470 3.000 - VG1 C6 O6 V 120.000 3.000 - VG1 O6 V OV2 109.554 3.000 - VG1 O6 V OV1 109.487 3.000 - VG1 O6 V OV3 109.449 3.000 - VG1 OV2 V OV1 109.442 3.000 - VG1 OV2 V OV3 109.496 3.000 - VG1 OV1 V OV3 109.399 3.000 - VG1 V OV1 HTV 120.000 3.000 +VG1 V O6 C6 109.47 5.0 +VG1 V OV1 HTV 109.47 5.0 +VG1 C2 C1 O1 108.322 2.70 +VG1 C2 C1 O5 110.160 2.23 +VG1 C2 C1 H1 109.669 1.90 +VG1 O1 C1 O5 110.296 3.00 +VG1 O1 C1 H1 109.362 1.50 +VG1 O5 C1 H1 109.364 2.25 +VG1 C1 C2 C3 110.065 2.54 +VG1 C1 C2 O2 109.815 3.00 +VG1 C1 C2 H2 109.005 1.67 +VG1 C3 C2 O2 110.812 3.00 +VG1 C3 C2 H2 108.744 1.66 +VG1 O2 C2 H2 108.790 1.81 +VG1 C2 C3 C4 110.841 2.58 +VG1 C2 C3 O3 109.589 3.00 +VG1 C2 C3 H3 108.640 1.50 +VG1 C4 C3 O3 110.389 3.00 +VG1 C4 C3 H3 108.537 1.50 +VG1 O3 C3 H3 108.720 1.50 +VG1 C3 C4 C5 110.197 3.00 +VG1 C3 C4 O4 110.004 3.00 +VG1 C3 C4 H4 109.132 1.52 +VG1 C5 C4 O4 109.329 3.00 +VG1 C5 C4 H4 109.252 1.51 +VG1 O4 C4 H4 109.149 2.76 +VG1 C4 C5 C6 113.327 2.41 +VG1 C4 C5 O5 109.344 2.89 +VG1 C4 C5 H5 108.992 1.59 +VG1 C6 C5 O5 106.619 2.06 +VG1 C6 C5 H5 109.192 1.50 +VG1 O5 C5 H5 109.163 1.50 +VG1 C5 C6 O6 111.694 3.00 +VG1 C5 C6 H61 109.309 1.50 +VG1 C5 C6 H62 109.309 1.50 +VG1 O6 C6 H61 109.271 1.50 +VG1 O6 C6 H62 109.271 1.50 +VG1 H61 C6 H62 108.031 1.50 +VG1 C1 O1 P 121.742 3.00 +VG1 C2 O2 HO2 109.250 3.00 +VG1 C3 O3 HO3 109.046 3.00 +VG1 C4 O4 HO4 109.495 3.00 +VG1 C1 O5 C5 112.958 2.11 +VG1 O1 P OP1 106.327 3.00 +VG1 O1 P OP2 106.327 3.00 +VG1 O1 P OP3 106.327 3.00 +VG1 OP1 P OP2 112.049 3.00 +VG1 OP1 P OP3 112.049 3.00 +VG1 OP2 P OP3 112.049 3.00 +VG1 OV2 V O6 90.478 6.018 +VG1 OV2 V OV1 119.941 9.227 +VG1 OV2 V OV3 119.941 9.227 +VG1 O6 V OV1 90.478 6.018 +VG1 O6 V OV3 90.478 6.018 +VG1 OV1 V OV3 119.941 9.227 + loop_ _chem_comp_tor.comp_id _chem_comp_tor.id @@ -209,21 +242,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period - VG1 var_1 O5 C1 O1 P 89.951 20.000 1 - VG1 var_2 C1 O1 P OP3 60.073 20.000 1 - VG1 var_3 C1 O5 C5 C6 180.000 20.000 1 - VG1 var_4 O5 C5 C4 C3 -60.000 20.000 3 - VG1 var_5 C5 C4 O4 HO4 179.641 20.000 1 - VG1 var_6 C5 C4 C3 C2 60.000 20.000 3 - VG1 var_7 C4 C3 O3 HO3 -179.633 20.000 1 - VG1 var_8 C4 C3 C2 O2 180.000 20.000 3 - VG1 var_9 C3 C2 C1 O5 60.000 20.000 3 - VG1 var_10 C3 C2 O2 HO2 179.746 20.000 1 - VG1 var_11 O5 C5 C6 O6 59.653 20.000 3 - VG1 var_12 C5 C6 O6 V 179.943 20.000 1 - VG1 var_13 C6 O6 V OV3 60.083 20.000 1 - VG1 var_14 O6 V OV1 HTV -179.959 20.000 1 - VG1 var_1 C5 O5 C1 C2 -60.000 20.000 1 +VG1 nu0 C5 O5 C1 C2 -62.435 10.0 3 +VG1 nu1 O5 C1 C2 C3 56.659 10.0 3 +VG1 nu2 C1 C2 C3 C4 -51.641 10.0 3 +VG1 nu3 C2 C3 C4 C5 51.471 10.0 3 +VG1 nu4 C3 C4 C5 O5 -57.120 10.0 3 +VG1 nu5 C4 C5 O5 C1 62.916 10.0 3 +VG1 sp3_sp3_40 C2 C1 O1 P 180.000 10.0 3 +VG1 sp3_sp3_41 O5 C1 O1 P 60.000 10.0 3 +VG1 sp3_sp3_42 H1 C1 O1 P -60.000 10.0 3 +VG1 sp3_sp3_46 C1 C2 O2 HO2 180.000 10.0 3 +VG1 sp3_sp3_47 C3 C2 O2 HO2 60.000 10.0 3 +VG1 sp3_sp3_48 H2 C2 O2 HO2 -60.000 10.0 3 +VG1 sp3_sp3_49 C2 C3 O3 HO3 180.000 10.0 3 +VG1 sp3_sp3_50 C4 C3 O3 HO3 60.000 10.0 3 +VG1 sp3_sp3_51 H3 C3 O3 HO3 -60.000 10.0 3 +VG1 sp3_sp3_52 C3 C4 O4 HO4 180.000 10.0 3 +VG1 sp3_sp3_53 C5 C4 O4 HO4 60.000 10.0 3 +VG1 sp3_sp3_54 H4 C4 O4 HO4 -60.000 10.0 3 +VG1 sp3_sp3_55 C4 C5 C6 O6 180.000 10.0 3 +VG1 sp3_sp3_56 C4 C5 C6 H61 -60.000 10.0 3 +VG1 sp3_sp3_57 C4 C5 C6 H62 60.000 10.0 3 +VG1 sp3_sp3_58 O5 C5 C6 O6 60.000 10.0 3 +VG1 sp3_sp3_59 O5 C5 C6 H61 180.000 10.0 3 +VG1 sp3_sp3_60 O5 C5 C6 H62 -60.000 10.0 3 +VG1 sp3_sp3_61 H5 C5 C6 O6 -60.000 10.0 3 +VG1 sp3_sp3_62 H5 C5 C6 H61 60.000 10.0 3 +VG1 sp3_sp3_63 H5 C5 C6 H62 180.000 10.0 3 +VG1 sp3_sp3_64 C1 O1 P OP2 180.000 10.0 3 +VG1 sp3_sp3_65 C1 O1 P OP1 -60.000 10.0 3 +VG1 sp3_sp3_66 C1 O1 P OP3 60.000 10.0 3 + loop_ _chem_comp_chir.comp_id _chem_comp_chir.id @@ -232,10 +281,38 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign - VG1 chir_01 C1 C2 O1 O5 negativ - VG1 chir_02 C2 C1 C3 O2 negativ - VG1 chir_03 C3 C2 C4 O3 positiv - VG1 chir_04 C4 C3 C5 O4 negativ - VG1 chir_05 C5 C4 C6 O5 negativ - VG1 chir_06 V O6 OV2 OV1 both -# ------------------------------------------------------ +VG1 chir_1 C1 O1 O5 C2 negative +VG1 chir_2 C2 O2 C1 C3 negative +VG1 chir_3 C3 O3 C2 C4 positive +VG1 chir_4 C4 O4 C5 C3 positive +VG1 chir_5 C5 O5 C4 C6 negative +VG1 chir_6 P O1 OP1 OP2 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VG1 ring-1 C1 NO +VG1 ring-1 C2 NO +VG1 ring-1 C3 NO +VG1 ring-1 C4 NO +VG1 ring-1 C5 NO +VG1 ring-1 O5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VG1 acedrg 290 "dictionary generator" +VG1 acedrg_database 12 "data source" +VG1 rdkit 2019.09.1 "Chemoinformatics tool" +VG1 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VG1 servalcat 0.4.62 'optimization tool' diff --git a/v/VHR.cif b/v/VHR.cif new file mode 100644 index 0000000000..cfefa756c3 --- /dev/null +++ b/v/VHR.cif @@ -0,0 +1,210 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VHR VHR "Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)" NON-POLYMER 22 17 . + +data_comp_VHR + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VHR FE1 FE1 FE FE 7.00 -29.189 6.226 41.232 +VHR FE2 FE2 FE FE 8.00 -29.916 4.263 42.324 +VHR C1 C1 C CH2 0 -27.476 3.775 39.731 +VHR C2 C2 C CH2 0 -29.819 4.094 38.734 +VHR C3 C3 C C -2 -30.189 7.654 40.746 +VHR C4 C4 C C -1 -27.857 7.281 41.858 +VHR C5 C5 C C -2 -29.998 6.126 42.859 +VHR C7 C7 C C -2 -29.154 3.895 43.913 +VHR S1 S1 S S1 -1 -27.767 4.395 41.405 +VHR S2 S2 S S1 -1 -30.672 4.781 40.170 +VHR O3 O3 O O 0 -30.961 8.791 40.410 +VHR N4 N4 N NSP 0 -26.913 7.996 42.259 +VHR O5 O5 O O 0 -30.273 6.990 44.102 +VHR N6 N6 N NSP 0 -32.811 3.948 43.240 +VHR O7 O7 O O 0 -28.538 3.567 45.144 +VHR C6 C6 C C -1 -31.630 4.108 42.850 +VHR N1 N1 N N31 0 -28.714 3.223 39.161 +VHR C C C C -1 -29.949 2.366 41.965 +VHR N N N NSP 0 -29.955 1.140 41.708 +VHR H1 H1 H H 0 -27.154 4.503 39.174 +VHR H2 H2 H H 0 -26.799 3.079 39.766 +VHR H3 H3 H H 0 -30.452 3.578 38.208 +VHR H4 H4 H H 0 -29.473 4.822 38.191 +VHR H11 H11 H H 0 -28.509 2.620 38.484 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHR C1 C(NCH)(H)2(S) +VHR C2 C(NCH)(H)2(S) +VHR C3 C(O) +VHR C4 C(N) +VHR C5 C(O) +VHR C7 C(O) +VHR S1 S(CHHN) +VHR S2 S(CHHN) +VHR O3 O(C) +VHR N4 N(C) +VHR O5 O(C) +VHR N6 N(C) +VHR O7 O(C) +VHR C6 C(N) +VHR N1 N(CHHS)2(H) +VHR C C(N) +VHR N N(C) +VHR H1 H(CHNS) +VHR H2 H(CHNS) +VHR H3 H(CHNS) +VHR H4 H(CHNS) +VHR H11 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VHR S2 FE1 SING n 2.33 0.02 2.33 0.02 +VHR S2 FE2 SING n 2.34 0.01 2.34 0.01 +VHR C3 FE1 SING n 1.81 0.03 1.81 0.03 +VHR FE1 S1 SING n 2.33 0.02 2.33 0.02 +VHR FE1 C4 SING n 1.81 0.02 1.81 0.02 +VHR FE1 C5 SING n 1.81 0.03 1.81 0.03 +VHR S1 FE2 SING n 2.34 0.01 2.34 0.01 +VHR C FE2 SING n 1.93 0.02 1.93 0.02 +VHR FE2 C5 SING n 1.93 0.02 1.93 0.02 +VHR FE2 C6 SING n 1.8 0.03 1.8 0.03 +VHR FE2 C7 SING n 1.8 0.03 1.8 0.03 +VHR C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +VHR C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 +VHR C1 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +VHR C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 +VHR C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +VHR C N TRIPLE n 1.250 0.0200 1.250 0.0200 +VHR C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 +VHR C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +VHR N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 +VHR C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +VHR C1 H1 SINGLE n 1.092 0.0100 0.971 0.0160 +VHR C1 H2 SINGLE n 1.092 0.0100 0.971 0.0160 +VHR C2 H3 SINGLE n 1.092 0.0100 0.971 0.0160 +VHR C2 H4 SINGLE n 1.092 0.0100 0.971 0.0160 +VHR N1 H11 SINGLE n 1.018 0.0520 0.927 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VHR FE1 S2 C2 109.47 5.0 +VHR FE1 C3 O3 180.00 5.0 +VHR FE1 S1 C1 109.47 5.0 +VHR FE1 C4 N4 180.00 5.0 +VHR FE1 C5 O5 180.00 5.0 +VHR FE2 S2 C2 109.47 5.0 +VHR FE2 S1 C1 109.47 5.0 +VHR FE2 C N 180.00 5.0 +VHR FE2 C5 O5 180.00 5.0 +VHR FE2 C6 N6 180.00 5.0 +VHR FE2 C7 O7 180.00 5.0 +VHR N1 C1 S1 109.827 1.58 +VHR N1 C1 H1 109.540 1.50 +VHR N1 C1 H2 109.540 1.50 +VHR S1 C1 H1 109.084 1.50 +VHR S1 C1 H2 109.084 1.50 +VHR H1 C1 H2 109.363 2.15 +VHR N1 C2 S2 109.827 1.58 +VHR N1 C2 H3 109.540 1.50 +VHR N1 C2 H4 109.540 1.50 +VHR S2 C2 H3 109.084 1.50 +VHR S2 C2 H4 109.084 1.50 +VHR H3 C2 H4 109.363 2.15 +VHR C2 N1 C1 116.965 3.00 +VHR C2 N1 H11 110.745 3.00 +VHR C1 N1 H11 110.745 3.00 +VHR C3 FE1 C4 92.711 2.214 +VHR C3 FE1 C5 92.711 2.214 +VHR C3 FE1 S2 91.957 4.378 +VHR C3 FE1 S1 170.939 5.127 +VHR C4 FE1 C5 92.711 2.214 +VHR C4 FE1 S2 170.939 5.127 +VHR C4 FE1 S1 91.957 4.378 +VHR C5 FE1 S2 91.957 4.378 +VHR C5 FE1 S1 91.957 4.378 +VHR S2 FE1 S1 83.095 7.866 +VHR C FE2 C5 176.332 2.982 +VHR C FE2 S2 91.318 3.029 +VHR C FE2 C6 88.868 2.09 +VHR C FE2 S1 91.318 3.029 +VHR C FE2 C7 88.868 2.09 +VHR C5 FE2 S2 91.318 3.029 +VHR C5 FE2 C6 88.868 2.09 +VHR C5 FE2 S1 91.318 3.029 +VHR C5 FE2 C7 88.868 2.09 +VHR S2 FE2 C6 90.271 2.866 +VHR S2 FE2 S1 82.249 4.703 +VHR S2 FE2 C7 171.974 2.557 +VHR C6 FE2 S1 171.974 2.557 +VHR C6 FE2 C7 97.191 1.309 +VHR S1 FE2 C7 90.271 2.866 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VHR sp3_sp3_7 S1 C1 N1 C2 180.000 10.0 3 +VHR sp3_sp3_2 S2 C2 N1 C1 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VHR chir_1 N1 C2 C1 H11 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHR acedrg 289 "dictionary generator" +VHR acedrg_database 12 "data source" +VHR rdkit 2019.09.1 "Chemoinformatics tool" +VHR servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VHR servalcat 0.4.62 'optimization tool' diff --git a/v/VJL.cif b/v/VJL.cif new file mode 100644 index 0000000000..f4cdc2d724 --- /dev/null +++ b/v/VJL.cif @@ -0,0 +1,622 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VJL VJL "Co-linked Tetra-amido macrocyclic ligand" NON-POLYMER 80 43 . + +data_comp_VJL + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VJL CO1 CO1 CO CO 4.00 6.628 -2.692 -8.493 +VJL C13 C13 C CR16 0 9.130 -5.657 -5.144 +VJL C15 C15 C CR6 0 8.370 -4.188 -6.904 +VJL C20 C20 C CH3 0 3.946 -1.580 -7.939 +VJL C21 C21 C CH3 0 4.624 0.403 -6.545 +VJL C24 C24 C CH3 0 9.317 0.912 -9.396 +VJL C11 C11 C C 0 8.563 -5.219 -2.723 +VJL C12 C12 C CR6 0 8.499 -4.877 -4.185 +VJL C14 C14 C CR16 0 9.064 -5.325 -6.481 +VJL C18 C18 C C 0 5.706 -1.857 -6.176 +VJL C23 C23 C CT 0 7.828 0.518 -9.502 +VJL C25 C25 C CH3 0 7.001 1.743 -9.950 +VJL O3 O3 O O 0 5.071 -2.254 -5.237 +VJL O6 O6 O O 0 10.136 -4.515 -9.281 +VJL N7 N7 N N -1 8.273 -3.805 -8.262 +VJL N4 N4 N N -1 7.004 -2.246 -6.367 +VJL N6 N6 N N -1 7.918 -1.880 -10.015 +VJL N5 N5 N N -1 6.109 -0.653 -8.263 +VJL O4 O4 O O 0 7.786 0.331 -7.103 +VJL O5 O5 O O 0 7.515 -0.459 -11.687 +VJL C16 C16 C CR6 0 7.714 -3.393 -5.949 +VJL C27 C27 C CT 0 8.874 -2.891 -10.509 +VJL C30 C30 C C 0 9.169 -3.803 -9.303 +VJL C19 C19 C CT 0 5.103 -0.893 -7.211 +VJL C17 C17 C CR16 0 7.801 -3.746 -4.587 +VJL C22 C22 C C 0 7.241 0.069 -8.152 +VJL C29 C29 C CH3 0 8.126 -3.747 -11.534 +VJL C26 C26 C C 0 7.745 -0.641 -10.514 +VJL C28 C28 C CH3 0 10.178 -2.326 -11.090 +VJL N3 N3 N NH1 0 9.756 -5.063 -2.123 +VJL C10 C10 C CH2 0 9.991 -5.098 -0.681 +VJL C9 C9 C CH2 0 10.205 -3.700 -0.091 +VJL C8 C8 C CH2 0 11.560 -3.060 -0.387 +VJL C6 C6 C CH2 0 11.769 -1.662 0.209 +VJL C5 C5 C CH1 0 13.039 -0.916 -0.216 +VJL C2 C2 C CH1 0 13.163 0.606 0.147 +VJL N1 N1 N NH1 0 12.856 0.968 1.515 +VJL C1 C1 C CR5 0 13.858 1.615 2.140 +VJL O1 O1 O O 0 13.826 2.069 3.293 +VJL N2 N2 N NH1 0 14.897 1.688 1.289 +VJL C3 C3 C CH1 0 14.658 1.008 0.034 +VJL C4 C4 C CH2 0 15.509 -0.250 -0.143 +VJL S1 S1 S S2 0 14.553 -1.612 0.514 +VJL O2 O2 O O 0 7.545 -5.583 -2.128 +VJL H1 H1 H H 0 9.611 -6.423 -4.882 +VJL H2 H2 H H 0 4.248 -2.429 -8.308 +VJL H3 H3 H H 0 3.629 -1.012 -8.665 +VJL H4 H4 H H 0 3.214 -1.749 -7.318 +VJL H5 H5 H H 0 3.902 0.211 -5.918 +VJL H6 H6 H H 0 4.308 1.030 -7.221 +VJL H7 H7 H H 0 5.366 0.804 -6.059 +VJL H8 H8 H H 0 9.652 1.176 -10.272 +VJL H9 H9 H H 0 9.830 0.149 -9.074 +VJL H10 H10 H H 0 9.422 1.653 -8.772 +VJL H11 H11 H H 0 9.503 -5.868 -7.124 +VJL H12 H12 H H 0 7.063 2.447 -9.279 +VJL H13 H13 H H 0 6.068 1.483 -10.055 +VJL H14 H14 H H 0 7.337 2.078 -10.802 +VJL H15 H15 H H 0 7.364 -3.208 -3.952 +VJL H16 H16 H H 0 7.904 -3.212 -12.318 +VJL H17 H17 H H 0 7.303 -4.076 -11.129 +VJL H18 H18 H H 0 8.676 -4.505 -11.804 +VJL H19 H19 H H 0 10.773 -3.049 -11.360 +VJL H20 H20 H H 0 10.614 -1.793 -10.402 +VJL H21 H21 H H 0 9.992 -1.762 -11.862 +VJL H22 H22 H H 0 10.452 -4.885 -2.612 +VJL H23 H23 H H 0 10.778 -5.653 -0.501 +VJL H24 H24 H H 0 9.228 -5.516 -0.233 +VJL H25 H25 H H 0 10.091 -3.752 0.883 +VJL H26 H26 H H 0 9.500 -3.107 -0.433 +VJL H27 H27 H H 0 11.672 -3.008 -1.363 +VJL H28 H28 H H 0 12.266 -3.653 -0.048 +VJL H29 H29 H H 0 11.777 -1.745 1.186 +VJL H30 H30 H H 0 10.995 -1.107 -0.028 +VJL H31 H31 H H 0 13.116 -0.995 -1.210 +VJL H32 H32 H H 0 12.616 1.149 -0.470 +VJL H33 H33 H H 0 12.103 0.815 1.909 +VJL H34 H34 H H 0 15.632 2.091 1.493 +VJL H35 H35 H H 0 14.796 1.629 -0.720 +VJL H36 H36 H H 0 15.710 -0.398 -1.101 +VJL H37 H37 H H 0 16.365 -0.159 0.347 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VJL C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +VJL C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +VJL C20 C(CCCN)(H)3 +VJL C21 C(CCCN)(H)3 +VJL C24 C(CC3)(H)3 +VJL C11 C(C[6a]C[6a]2)(NCH)(O) +VJL C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +VJL C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +VJL C18 C(NC[6a])(CCCN)(O) +VJL C23 C(CH3)2(CNO)2 +VJL C25 C(CC3)(H)3 +VJL O3 O(CCN) +VJL O6 O(CCN) +VJL N7 N(C[6a]C[6a]2)(CCO) +VJL N4 N(C[6a]C[6a]2)(CCO) +VJL N6 N(CC3)(CCO) +VJL N5 N(CC3)(CCO) +VJL O4 O(CCN) +VJL O5 O(CCN) +VJL C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +VJL C27 C(CH3)2(CNO)(NC) +VJL C30 C(NC[6a])(CCCN)(O) +VJL C19 C(CH3)2(CNO)(NC) +VJL C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +VJL C22 C(CC3)(NC)(O) +VJL C29 C(CCCN)(H)3 +VJL C26 C(CC3)(NC)(O) +VJL C28 C(CCCN)(H)3 +VJL N3 N(CC[6a]O)(CCHH)(H) +VJL C10 C(CCHH)(NCH)(H)2 +VJL C9 C(CCHH)(CHHN)(H)2 +VJL C8 C(CC[5]HH)(CCHH)(H)2 +VJL C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +VJL C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +VJL C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +VJL N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +VJL C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +VJL O1 O(C[5]N[5]2) +VJL N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +VJL C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +VJL C4 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +VJL S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +VJL O2 O(CC[6a]N) +VJL H1 H(C[6a]C[6a]2) +VJL H2 H(CCHH) +VJL H3 H(CCHH) +VJL H4 H(CCHH) +VJL H5 H(CCHH) +VJL H6 H(CCHH) +VJL H7 H(CCHH) +VJL H8 H(CCHH) +VJL H9 H(CCHH) +VJL H10 H(CCHH) +VJL H11 H(C[6a]C[6a]2) +VJL H12 H(CCHH) +VJL H13 H(CCHH) +VJL H14 H(CCHH) +VJL H15 H(C[6a]C[6a]2) +VJL H16 H(CCHH) +VJL H17 H(CCHH) +VJL H18 H(CCHH) +VJL H19 H(CCHH) +VJL H20 H(CCHH) +VJL H21 H(CCHH) +VJL H22 H(NCC) +VJL H23 H(CCHN) +VJL H24 H(CCHN) +VJL H25 H(CCCH) +VJL H26 H(CCCH) +VJL H27 H(CCCH) +VJL H28 H(CCCH) +VJL H29 H(CC[5]CH) +VJL H30 H(CC[5]CH) +VJL H31 H(C[5]C[5,5]S[5]C) +VJL H32 H(C[5,5]C[5,5]C[5]N[5]) +VJL H33 H(N[5]C[5,5]C[5]) +VJL H34 H(N[5]C[5,5]C[5]) +VJL H35 H(C[5,5]C[5,5]C[5]N[5]) +VJL H36 H(C[5]C[5,5]S[5]H) +VJL H37 H(C[5]C[5,5]S[5]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VJL N6 CO1 SING n 2.05 0.11 2.05 0.11 +VJL CO1 N7 SING n 2.05 0.11 2.05 0.11 +VJL CO1 N5 SING n 2.05 0.11 2.05 0.11 +VJL CO1 N4 SING n 2.05 0.11 2.05 0.11 +VJL C27 C28 SINGLE n 1.524 0.0110 1.524 0.0110 +VJL C27 C29 SINGLE n 1.524 0.0110 1.524 0.0110 +VJL O5 C26 DOUBLE n 1.203 0.0145 1.203 0.0145 +VJL N6 C27 SINGLE n 1.468 0.0100 1.468 0.0100 +VJL C27 C30 SINGLE n 1.533 0.0111 1.533 0.0111 +VJL N6 C26 SINGLE n 1.337 0.0100 1.337 0.0100 +VJL C23 C26 SINGLE n 1.528 0.0108 1.528 0.0108 +VJL O6 C30 DOUBLE n 1.197 0.0120 1.197 0.0120 +VJL N7 C30 SINGLE n 1.357 0.0196 1.357 0.0196 +VJL C23 C25 SINGLE n 1.537 0.0100 1.537 0.0100 +VJL C23 C22 SINGLE n 1.528 0.0108 1.528 0.0108 +VJL C24 C23 SINGLE n 1.537 0.0100 1.537 0.0100 +VJL C15 N7 SINGLE n 1.410 0.0100 1.410 0.0100 +VJL N5 C22 SINGLE n 1.337 0.0100 1.337 0.0100 +VJL N5 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +VJL O4 C22 DOUBLE n 1.203 0.0145 1.203 0.0145 +VJL C20 C19 SINGLE n 1.524 0.0110 1.524 0.0110 +VJL C15 C14 SINGLE y 1.395 0.0100 1.395 0.0100 +VJL C15 C16 DOUBLE y 1.404 0.0100 1.404 0.0100 +VJL C13 C14 DOUBLE y 1.379 0.0100 1.379 0.0100 +VJL C21 C19 SINGLE n 1.524 0.0110 1.524 0.0110 +VJL C18 C19 SINGLE n 1.533 0.0111 1.533 0.0111 +VJL N4 C16 SINGLE n 1.410 0.0100 1.410 0.0100 +VJL C18 N4 SINGLE n 1.357 0.0196 1.357 0.0196 +VJL C16 C17 SINGLE y 1.408 0.0200 1.408 0.0200 +VJL C18 O3 DOUBLE n 1.197 0.0120 1.197 0.0120 +VJL C13 C12 SINGLE y 1.389 0.0100 1.389 0.0100 +VJL C12 C17 DOUBLE y 1.390 0.0100 1.390 0.0100 +VJL C11 C12 SINGLE n 1.501 0.0108 1.501 0.0108 +VJL C11 O2 DOUBLE n 1.230 0.0143 1.230 0.0143 +VJL C11 N3 SINGLE n 1.337 0.0100 1.337 0.0100 +VJL N3 C10 SINGLE n 1.457 0.0100 1.457 0.0100 +VJL C10 C9 SINGLE n 1.521 0.0200 1.521 0.0200 +VJL C9 C8 SINGLE n 1.524 0.0100 1.524 0.0100 +VJL C8 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +VJL C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +VJL C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +VJL C5 C2 SINGLE n 1.556 0.0200 1.556 0.0200 +VJL C4 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +VJL C3 C4 SINGLE n 1.529 0.0100 1.529 0.0100 +VJL C2 C3 SINGLE n 1.547 0.0194 1.547 0.0194 +VJL C2 N1 SINGLE n 1.446 0.0100 1.446 0.0100 +VJL N2 C3 SINGLE n 1.447 0.0100 1.447 0.0100 +VJL N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +VJL C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +VJL C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +VJL C13 H1 SINGLE n 1.085 0.0150 0.942 0.0169 +VJL C20 H2 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C20 H3 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C20 H4 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C21 H5 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C21 H6 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C21 H7 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C24 H8 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C24 H9 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C24 H10 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C14 H11 SINGLE n 1.085 0.0150 0.950 0.0100 +VJL C25 H12 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C25 H13 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C25 H14 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C17 H15 SINGLE n 1.085 0.0150 0.940 0.0194 +VJL C29 H16 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C29 H17 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C29 H18 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C28 H19 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C28 H20 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL C28 H21 SINGLE n 1.092 0.0100 0.974 0.0130 +VJL N3 H22 SINGLE n 1.013 0.0120 0.868 0.0200 +VJL C10 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +VJL C10 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +VJL C9 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +VJL C9 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +VJL C8 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +VJL C8 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +VJL C6 H29 SINGLE n 1.092 0.0100 0.980 0.0163 +VJL C6 H30 SINGLE n 1.092 0.0100 0.980 0.0163 +VJL C5 H31 SINGLE n 1.092 0.0100 1.000 0.0100 +VJL C2 H32 SINGLE n 1.092 0.0100 0.987 0.0184 +VJL N1 H33 SINGLE n 1.013 0.0120 0.863 0.0172 +VJL N2 H34 SINGLE n 1.013 0.0120 0.863 0.0172 +VJL C3 H35 SINGLE n 1.092 0.0100 0.987 0.0184 +VJL C4 H36 SINGLE n 1.092 0.0100 0.990 0.0100 +VJL C4 H37 SINGLE n 1.092 0.0100 0.990 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VJL C14 C13 C12 120.899 1.50 +VJL C14 C13 H1 119.336 1.50 +VJL C12 C13 H1 119.765 1.50 +VJL N7 C15 C14 120.601 3.00 +VJL N7 C15 C16 120.093 3.00 +VJL C14 C15 C16 119.306 1.97 +VJL C19 C20 H2 109.155 3.00 +VJL C19 C20 H3 109.155 3.00 +VJL C19 C20 H4 109.155 3.00 +VJL H2 C20 H3 109.381 1.55 +VJL H2 C20 H4 109.381 1.55 +VJL H3 C20 H4 109.381 1.55 +VJL C19 C21 H5 109.155 3.00 +VJL C19 C21 H6 109.155 3.00 +VJL C19 C21 H7 109.155 3.00 +VJL H5 C21 H6 109.381 1.55 +VJL H5 C21 H7 109.381 1.55 +VJL H6 C21 H7 109.381 1.55 +VJL C23 C24 H8 109.475 1.50 +VJL C23 C24 H9 109.475 1.50 +VJL C23 C24 H10 109.475 1.50 +VJL H8 C24 H9 109.371 1.86 +VJL H8 C24 H10 109.371 1.86 +VJL H9 C24 H10 109.371 1.86 +VJL C12 C11 O2 120.935 1.50 +VJL C12 C11 N3 116.944 1.50 +VJL O2 C11 N3 122.121 1.50 +VJL C13 C12 C17 119.583 1.50 +VJL C13 C12 C11 120.487 3.00 +VJL C17 C12 C11 119.930 3.00 +VJL C15 C14 C13 120.482 1.50 +VJL C15 C14 H11 119.358 1.50 +VJL C13 C14 H11 120.160 1.50 +VJL C19 C18 N4 118.460 3.00 +VJL C19 C18 O3 120.692 1.81 +VJL N4 C18 O3 120.848 1.50 +VJL C26 C23 C25 108.972 3.00 +VJL C26 C23 C22 107.129 3.00 +VJL C26 C23 C24 108.972 3.00 +VJL C25 C23 C22 108.972 3.00 +VJL C25 C23 C24 108.910 1.50 +VJL C22 C23 C24 108.972 3.00 +VJL C23 C25 H12 109.475 1.50 +VJL C23 C25 H13 109.475 1.50 +VJL C23 C25 H14 109.475 1.50 +VJL H12 C25 H13 109.371 1.86 +VJL H12 C25 H14 109.371 1.86 +VJL H13 C25 H14 109.371 1.86 +VJL C30 N7 C15 126.690 3.00 +VJL C16 N4 C18 126.690 3.00 +VJL C27 N6 C26 122.265 1.50 +VJL C22 N5 C19 122.265 1.50 +VJL C15 C16 N4 120.339 3.00 +VJL C15 C16 C17 118.814 1.50 +VJL N4 C16 C17 120.847 3.00 +VJL C28 C27 C29 111.149 1.50 +VJL C28 C27 N6 109.463 3.00 +VJL C28 C27 C30 111.339 3.00 +VJL C29 C27 N6 109.463 3.00 +VJL C29 C27 C30 111.339 3.00 +VJL N6 C27 C30 110.245 3.00 +VJL C27 C30 O6 120.692 1.81 +VJL C27 C30 N7 118.460 3.00 +VJL O6 C30 N7 120.848 1.50 +VJL N5 C19 C20 109.463 3.00 +VJL N5 C19 C21 109.463 3.00 +VJL N5 C19 C18 110.245 3.00 +VJL C20 C19 C21 111.149 1.50 +VJL C20 C19 C18 111.339 3.00 +VJL C21 C19 C18 111.339 3.00 +VJL C16 C17 C12 120.916 1.50 +VJL C16 C17 H15 118.721 1.50 +VJL C12 C17 H15 120.363 1.50 +VJL C23 C22 N5 115.006 3.00 +VJL C23 C22 O4 122.230 3.00 +VJL N5 C22 O4 122.764 3.00 +VJL C27 C29 H16 109.155 3.00 +VJL C27 C29 H17 109.155 3.00 +VJL C27 C29 H18 109.155 3.00 +VJL H16 C29 H17 109.381 1.55 +VJL H16 C29 H18 109.381 1.55 +VJL H17 C29 H18 109.381 1.55 +VJL O5 C26 N6 122.764 3.00 +VJL O5 C26 C23 122.230 3.00 +VJL N6 C26 C23 115.006 3.00 +VJL C27 C28 H19 109.155 3.00 +VJL C27 C28 H20 109.155 3.00 +VJL C27 C28 H21 109.155 3.00 +VJL H19 C28 H20 109.381 1.55 +VJL H19 C28 H21 109.381 1.55 +VJL H20 C28 H21 109.381 1.55 +VJL C11 N3 C10 122.183 1.75 +VJL C11 N3 H22 119.612 3.00 +VJL C10 N3 H22 118.205 3.00 +VJL N3 C10 C9 112.335 1.50 +VJL N3 C10 H23 109.047 1.50 +VJL N3 C10 H24 109.047 1.50 +VJL C9 C10 H23 109.172 2.35 +VJL C9 C10 H24 109.172 2.35 +VJL H23 C10 H24 107.932 1.94 +VJL C10 C9 C8 113.101 3.00 +VJL C10 C9 H25 108.991 1.50 +VJL C10 C9 H26 108.991 1.50 +VJL C8 C9 H25 108.791 1.50 +VJL C8 C9 H26 108.791 1.50 +VJL H25 C9 H26 107.958 2.23 +VJL C9 C8 C6 114.153 3.00 +VJL C9 C8 H27 108.791 1.50 +VJL C9 C8 H28 108.791 1.50 +VJL C6 C8 H27 109.093 1.50 +VJL C6 C8 H28 109.093 1.50 +VJL H27 C8 H28 107.572 1.94 +VJL C8 C6 C5 114.367 3.00 +VJL C8 C6 H29 108.645 1.50 +VJL C8 C6 H30 108.645 1.50 +VJL C5 C6 H29 108.636 1.50 +VJL C5 C6 H30 108.636 1.50 +VJL H29 C6 H30 107.591 1.50 +VJL C6 C5 S1 112.468 3.00 +VJL C6 C5 C2 115.638 3.00 +VJL C6 C5 H31 107.958 1.50 +VJL S1 C5 C2 104.439 3.00 +VJL S1 C5 H31 107.905 1.50 +VJL C2 C5 H31 108.008 1.50 +VJL C5 C2 C3 108.461 1.50 +VJL C5 C2 N1 114.000 3.00 +VJL C5 C2 H32 110.742 1.50 +VJL C3 C2 N1 102.833 1.50 +VJL C3 C2 H32 110.728 1.50 +VJL N1 C2 H32 110.185 1.50 +VJL C2 N1 C1 113.758 1.58 +VJL C2 N1 H33 124.258 3.00 +VJL C1 N1 H33 121.984 3.00 +VJL N1 C1 N2 108.208 1.50 +VJL N1 C1 O1 125.896 1.55 +VJL N2 C1 O1 125.896 1.55 +VJL C3 N2 C1 113.758 1.58 +VJL C3 N2 H34 124.258 3.00 +VJL C1 N2 H34 121.984 3.00 +VJL C4 C3 C2 108.476 3.00 +VJL C4 C3 N2 114.000 3.00 +VJL C4 C3 H35 110.608 1.50 +VJL C2 C3 N2 102.833 1.50 +VJL C2 C3 H35 110.728 1.50 +VJL N2 C3 H35 110.185 1.50 +VJL S1 C4 C3 106.405 3.00 +VJL S1 C4 H36 110.460 1.50 +VJL S1 C4 H37 110.460 1.50 +VJL C3 C4 H36 110.391 1.50 +VJL C3 C4 H37 110.391 1.50 +VJL H36 C4 H37 108.555 1.50 +VJL C5 S1 C4 89.912 3.00 +VJL N7 CO1 N4 77.595 5.0 +VJL N7 CO1 N6 76.919 5.0 +VJL N7 CO1 N5 124.25 5.0 +VJL N4 CO1 N6 124.874 5.0 +VJL N4 CO1 N5 77.747 5.0 +VJL N6 CO1 N5 77.764 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VJL const_41 C17 C12 C13 C14 0.000 0.0 1 +VJL const_44 C11 C12 C13 H1 0.000 0.0 1 +VJL const_sp2_sp2_1 C12 C13 C14 C15 0.000 0.0 1 +VJL const_sp2_sp2_4 H1 C13 C14 H11 0.000 0.0 1 +VJL sp2_sp2_31 C27 C30 N7 C15 180.000 5.0 2 +VJL sp2_sp2_37 C15 C16 N4 C18 180.000 5.0 2 +VJL sp2_sp3_7 C26 N6 C27 C28 0.000 20.0 6 +VJL sp2_sp2_29 O5 C26 N6 C27 180.000 5.0 2 +VJL sp2_sp3_28 C22 N5 C19 C20 0.000 20.0 6 +VJL sp2_sp2_35 C23 C22 N5 C19 180.000 5.0 2 +VJL const_13 C15 C16 C17 C12 0.000 0.0 1 +VJL const_16 N4 C16 C17 H15 0.000 0.0 1 +VJL sp2_sp2_33 C14 C15 N7 C30 180.000 5.0 2 +VJL const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 +VJL const_12 N7 C15 C16 N4 0.000 0.0 1 +VJL const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 +VJL const_sp2_sp2_8 H11 C14 C15 N7 0.000 0.0 1 +VJL sp2_sp3_11 O6 C30 C27 C28 120.000 20.0 6 +VJL sp3_sp3_40 C28 C27 C29 H16 -60.000 10.0 3 +VJL sp3_sp3_31 C29 C27 C28 H19 -60.000 10.0 3 +VJL sp2_sp3_38 C11 N3 C10 C9 120.000 20.0 6 +VJL sp3_sp3_79 N3 C10 C9 C8 180.000 10.0 3 +VJL sp3_sp3_64 N5 C19 C20 H2 60.000 10.0 3 +VJL sp3_sp3_88 C6 C8 C9 C10 180.000 10.0 3 +VJL sp3_sp3_97 C5 C6 C8 C9 180.000 10.0 3 +VJL sp3_sp3_106 S1 C5 C6 C8 180.000 10.0 3 +VJL sp3_sp3_116 C3 C2 C5 C6 -60.000 10.0 3 +VJL sp3_sp3_11 C6 C5 S1 C4 -60.000 10.0 3 +VJL sp2_sp3_44 C1 N1 C2 C5 120.000 20.0 6 +VJL sp3_sp3_1 C5 C2 C3 C4 60.000 10.0 3 +VJL sp2_sp2_25 N2 C1 N1 C2 0.000 5.0 1 +VJL sp2_sp2_28 O1 C1 N1 H33 0.000 5.0 1 +VJL sp2_sp2_21 N1 C1 N2 C3 0.000 5.0 1 +VJL sp2_sp2_24 O1 C1 N2 H34 0.000 5.0 1 +VJL sp2_sp3_2 C1 N2 C3 C4 120.000 20.0 6 +VJL sp3_sp3_16 C2 C3 C4 S1 60.000 10.0 3 +VJL sp3_sp3_70 N5 C19 C21 H5 180.000 10.0 3 +VJL sp3_sp3_13 C3 C4 S1 C5 -60.000 10.0 3 +VJL sp3_sp3_55 C26 C23 C24 H8 60.000 10.0 3 +VJL sp2_sp2_49 C12 C11 N3 C10 180.000 5.0 2 +VJL sp2_sp2_52 O2 C11 N3 H22 180.000 5.0 2 +VJL sp2_sp2_45 N3 C11 C12 C13 180.000 5.0 2 +VJL sp2_sp2_48 O2 C11 C12 C17 180.000 5.0 2 +VJL const_17 C13 C12 C17 C16 0.000 0.0 1 +VJL const_20 C11 C12 C17 H15 0.000 0.0 1 +VJL sp2_sp2_39 C19 C18 N4 C16 180.000 5.0 2 +VJL sp2_sp3_31 N4 C18 C19 N5 0.000 20.0 6 +VJL sp3_sp3_43 C26 C23 C25 H12 180.000 10.0 3 +VJL sp2_sp3_23 N5 C22 C23 C26 120.000 20.0 6 +VJL sp2_sp3_17 O5 C26 C23 C25 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VJL chir_1 C5 S1 C2 C6 positive +VJL chir_2 C2 N1 C5 C3 positive +VJL chir_3 C3 N2 C4 C2 negative +VJL chir_4 C23 C22 C26 C25 both +VJL chir_5 C27 N6 C30 C28 both +VJL chir_6 C19 N5 C18 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VJL plan-1 C11 0.020 +VJL plan-1 C12 0.020 +VJL plan-1 C13 0.020 +VJL plan-1 C14 0.020 +VJL plan-1 C15 0.020 +VJL plan-1 C16 0.020 +VJL plan-1 C17 0.020 +VJL plan-1 H1 0.020 +VJL plan-1 H11 0.020 +VJL plan-1 H15 0.020 +VJL plan-1 N4 0.020 +VJL plan-1 N7 0.020 +VJL plan-2 C11 0.020 +VJL plan-2 C12 0.020 +VJL plan-2 N3 0.020 +VJL plan-2 O2 0.020 +VJL plan-3 C18 0.020 +VJL plan-3 C19 0.020 +VJL plan-3 N4 0.020 +VJL plan-3 O3 0.020 +VJL plan-4 C27 0.020 +VJL plan-4 C30 0.020 +VJL plan-4 N7 0.020 +VJL plan-4 O6 0.020 +VJL plan-5 C22 0.020 +VJL plan-5 C23 0.020 +VJL plan-5 N5 0.020 +VJL plan-5 O4 0.020 +VJL plan-6 C23 0.020 +VJL plan-6 C26 0.020 +VJL plan-6 N6 0.020 +VJL plan-6 O5 0.020 +VJL plan-7 C10 0.020 +VJL plan-7 C11 0.020 +VJL plan-7 H22 0.020 +VJL plan-7 N3 0.020 +VJL plan-8 C1 0.020 +VJL plan-8 C2 0.020 +VJL plan-8 H33 0.020 +VJL plan-8 N1 0.020 +VJL plan-9 C1 0.020 +VJL plan-9 N1 0.020 +VJL plan-9 N2 0.020 +VJL plan-9 O1 0.020 +VJL plan-10 C1 0.020 +VJL plan-10 C3 0.020 +VJL plan-10 H34 0.020 +VJL plan-10 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VJL ring-1 C13 YES +VJL ring-1 C15 YES +VJL ring-1 C12 YES +VJL ring-1 C14 YES +VJL ring-1 C16 YES +VJL ring-1 C17 YES +VJL ring-2 C5 NO +VJL ring-2 C2 NO +VJL ring-2 C3 NO +VJL ring-2 C4 NO +VJL ring-2 S1 NO +VJL ring-3 C2 NO +VJL ring-3 N1 NO +VJL ring-3 C1 NO +VJL ring-3 N2 NO +VJL ring-3 C3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VJL acedrg 289 "dictionary generator" +VJL acedrg_database 12 "data source" +VJL rdkit 2019.09.1 "Chemoinformatics tool" +VJL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VJL servalcat 0.4.62 'optimization tool' diff --git a/v/VKZ.cif b/v/VKZ.cif new file mode 100644 index 0000000000..73ef296a4b --- /dev/null +++ b/v/VKZ.cif @@ -0,0 +1,535 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VKZ VKZ . NON-POLYMER 63 33 . + +data_comp_VKZ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VKZ IR1 IR1 IR IR 3.00 -3.187 1.274 20.453 +VKZ O1 O1 O O 0 -0.579 11.570 19.600 +VKZ C13 C13 C CR5 -1 -5.117 2.138 20.914 +VKZ C14 C14 C CR5 0 -4.408 1.857 22.124 +VKZ C21 C21 C CH3 0 -3.990 2.873 23.155 +VKZ C15 C15 C CR5 0 -4.169 0.448 22.179 +VKZ C20 C20 C CH3 0 -3.447 -0.292 23.274 +VKZ C16 C16 C CR5 0 -4.734 -0.142 21.002 +VKZ C19 C19 C CH3 0 -4.746 -1.595 20.609 +VKZ C22 C22 C CH3 0 -5.613 3.462 20.398 +VKZ C17 C17 C CR5 0 -5.320 0.905 20.227 +VKZ C18 C18 C CH3 0 -6.039 0.766 18.911 +VKZ CL1 CL1 CL CL -1 -2.838 1.429 18.083 +VKZ N1 N1 N NRD6 0 -1.396 0.127 20.408 +VKZ C1 C1 C CR16 0 -1.182 -1.179 20.193 +VKZ C2 C2 C CR16 0 -0.182 -1.887 20.797 +VKZ C5 C5 C CR6 0 -0.569 0.772 21.240 +VKZ N4 N4 N NH2 0 1.703 -1.892 22.304 +VKZ C3 C3 C CR6 0 0.679 -1.229 21.673 +VKZ C4 C4 C CR16 0 0.470 0.130 21.892 +VKZ S1 S1 S S3 0 -1.166 10.790 18.561 +VKZ C10 C10 C CR6 0 -1.438 9.162 19.201 +VKZ O2 O2 O O 0 -0.465 10.645 17.328 +VKZ C11 C11 C CR16 0 -0.542 8.620 20.111 +VKZ C12 C12 C CR16 0 -0.759 7.348 20.605 +VKZ C9 C9 C CR16 0 -2.539 8.426 18.784 +VKZ C8 C8 C CR16 0 -2.738 7.156 19.291 +VKZ C23 C23 C CH2 0 -1.517 4.070 19.924 +VKZ C24 C24 C CH2 0 -2.086 5.201 20.760 +VKZ N3 N3 N N32 0 -2.582 11.459 18.222 +VKZ C7 C7 C CR6 0 -1.854 6.589 20.204 +VKZ N2 N2 N N -1 -1.695 2.790 20.598 +VKZ C6 C6 C C 0 -0.829 2.243 21.454 +VKZ O3 O3 O O 0 -0.289 2.853 22.383 +VKZ H1 H1 H H 0 -4.006 2.477 24.040 +VKZ H2 H2 H H 0 -4.600 3.627 23.146 +VKZ H3 H3 H H 0 -3.093 3.187 22.962 +VKZ H4 H4 H H 0 -3.831 -1.175 23.387 +VKZ H5 H5 H H 0 -3.529 0.187 24.113 +VKZ H6 H6 H H 0 -2.508 -0.379 23.045 +VKZ H7 H7 H H 0 -5.640 -1.853 20.334 +VKZ H8 H8 H H 0 -4.476 -2.151 21.355 +VKZ H9 H9 H H 0 -4.132 -1.735 19.869 +VKZ H10 H10 H H 0 -5.275 3.612 19.499 +VKZ H11 H11 H H 0 -5.310 4.184 20.970 +VKZ H12 H12 H H 0 -6.584 3.460 20.377 +VKZ H13 H13 H H 0 -5.842 -0.093 18.507 +VKZ H14 H14 H H 0 -5.754 1.465 18.301 +VKZ H15 H15 H H 0 -6.997 0.838 19.056 +VKZ H16 H16 H H 0 -1.761 -1.636 19.605 +VKZ H17 H17 H H 0 -0.073 -2.803 20.624 +VKZ H18 H18 H H 0 2.239 -1.461 22.856 +VKZ H19 H19 H H 0 1.830 -2.753 22.161 +VKZ H20 H20 H H 0 1.036 0.603 22.479 +VKZ H21 H21 H H 0 0.202 9.115 20.391 +VKZ H22 H22 H H 0 -0.148 6.986 21.227 +VKZ H23 H23 H H 0 -3.144 8.788 18.168 +VKZ H24 H24 H H 0 -3.490 6.660 19.007 +VKZ H25 H25 H H 0 -0.561 4.226 19.766 +VKZ H26 H26 H H 0 -1.968 4.047 19.054 +VKZ H27 H27 H H 0 -1.693 5.146 21.656 +VKZ H28 H28 H H 0 -3.047 5.056 20.860 +VKZ H29 H29 H H 0 -3.120 11.479 18.893 +VKZ H30 H30 H H 0 -2.516 12.186 17.766 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VKZ O1 O(SC[6a]NO) +VKZ C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C21 C(C[5a]C[5a]2)(H)3 +VKZ C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C20 C(C[5a]C[5a]2)(H)3 +VKZ C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C19 C(C[5a]C[5a]2)(H)3 +VKZ C22 C(C[5a]C[5a]2)(H)3 +VKZ C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VKZ C18 C(C[5a]C[5a]2)(H)3 +VKZ CL1 Cl +VKZ N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +VKZ C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<3>,2|C<3>} +VKZ C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +VKZ C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|N<3>} +VKZ N4 N(C[6a]C[6a]2)(H)2 +VKZ C3 C[6a](C[6a]C[6a]H)2(NHH){1|C<3>,1|H<1>,1|N<2>} +VKZ C4 C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +VKZ S1 S(C[6a]C[6a]2)(NHH)(O)2 +VKZ C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +VKZ O2 O(SC[6a]NO) +VKZ C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +VKZ C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VKZ C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +VKZ C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VKZ C23 C(CC[6a]HH)(NC)(H)2 +VKZ C24 C(C[6a]C[6a]2)(CHHN)(H)2 +VKZ N3 N(SC[6a]OO)(H)2 +VKZ C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +VKZ N2 N(CC[6a]O)(CCHH) +VKZ C6 C(C[6a]C[6a]N[6a])(NC)(O) +VKZ O3 O(CC[6a]N) +VKZ H1 H(CC[5a]HH) +VKZ H2 H(CC[5a]HH) +VKZ H3 H(CC[5a]HH) +VKZ H4 H(CC[5a]HH) +VKZ H5 H(CC[5a]HH) +VKZ H6 H(CC[5a]HH) +VKZ H7 H(CC[5a]HH) +VKZ H8 H(CC[5a]HH) +VKZ H9 H(CC[5a]HH) +VKZ H10 H(CC[5a]HH) +VKZ H11 H(CC[5a]HH) +VKZ H12 H(CC[5a]HH) +VKZ H13 H(CC[5a]HH) +VKZ H14 H(CC[5a]HH) +VKZ H15 H(CC[5a]HH) +VKZ H16 H(C[6a]C[6a]N[6a]) +VKZ H17 H(C[6a]C[6a]2) +VKZ H18 H(NC[6a]H) +VKZ H19 H(NC[6a]H) +VKZ H20 H(C[6a]C[6a]2) +VKZ H21 H(C[6a]C[6a]2) +VKZ H22 H(C[6a]C[6a]2) +VKZ H23 H(C[6a]C[6a]2) +VKZ H24 H(C[6a]C[6a]2) +VKZ H25 H(CCHN) +VKZ H26 H(CCHN) +VKZ H27 H(CC[6a]CH) +VKZ H28 H(CC[6a]CH) +VKZ H29 H(NHS) +VKZ H30 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 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C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +VKZ N1 C1 DOUBLE y 1.338 0.0106 1.338 0.0106 +VKZ N1 C5 SINGLE y 1.338 0.0100 1.338 0.0100 +VKZ C1 C2 SINGLE y 1.366 0.0100 1.366 0.0100 +VKZ C2 C3 DOUBLE y 1.394 0.0100 1.394 0.0100 +VKZ C5 C4 DOUBLE y 1.381 0.0130 1.381 0.0130 +VKZ C5 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +VKZ N4 C3 SINGLE n 1.362 0.0200 1.362 0.0200 +VKZ C3 C4 SINGLE y 1.394 0.0100 1.394 0.0100 +VKZ S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +VKZ S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +VKZ S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +VKZ C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +VKZ C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +VKZ C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +VKZ C12 C7 DOUBLE y 1.390 0.0116 1.390 0.0116 +VKZ C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +VKZ C8 C7 SINGLE y 1.390 0.0116 1.390 0.0116 +VKZ C23 C24 SINGLE n 1.514 0.0117 1.514 0.0117 +VKZ C23 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +VKZ C24 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +VKZ N2 C6 SINGLE n 1.331 0.0100 1.331 0.0100 +VKZ C6 O3 DOUBLE n 1.230 0.0150 1.230 0.0150 +VKZ C21 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C21 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C21 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C20 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C20 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C20 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C19 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C19 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C19 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C22 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C22 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C22 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C18 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C18 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C18 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +VKZ C1 H16 SINGLE n 1.085 0.0150 0.943 0.0145 +VKZ C2 H17 SINGLE n 1.085 0.0150 0.939 0.0137 +VKZ N4 H18 SINGLE n 1.013 0.0120 0.880 0.0200 +VKZ N4 H19 SINGLE n 1.013 0.0120 0.880 0.0200 +VKZ C4 H20 SINGLE n 1.085 0.0150 0.943 0.0186 +VKZ C11 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +VKZ C12 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +VKZ C9 H23 SINGLE n 1.085 0.0150 0.937 0.0168 +VKZ C8 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +VKZ C23 H25 SINGLE n 1.092 0.0100 0.981 0.0147 +VKZ C23 H26 SINGLE n 1.092 0.0100 0.981 0.0147 +VKZ C24 H27 SINGLE n 1.092 0.0100 0.979 0.0168 +VKZ C24 H28 SINGLE n 1.092 0.0100 0.979 0.0168 +VKZ N3 H29 SINGLE n 1.018 0.0520 0.860 0.0200 +VKZ N3 H30 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VKZ C14 C13 C22 126.000 3.00 +VKZ C14 C13 C17 108.000 1.50 +VKZ C22 C13 C17 126.000 3.00 +VKZ C13 C14 C21 126.000 3.00 +VKZ C13 C14 C15 108.000 1.50 +VKZ C21 C14 C15 126.000 3.00 +VKZ C14 C21 H1 109.590 1.50 +VKZ C14 C21 H2 109.590 1.50 +VKZ C14 C21 H3 109.590 1.50 +VKZ H1 C21 H2 109.322 1.87 +VKZ H1 C21 H3 109.322 1.87 +VKZ H2 C21 H3 109.322 1.87 +VKZ C14 C15 C20 126.000 3.00 +VKZ C14 C15 C16 108.000 1.50 +VKZ C20 C15 C16 126.000 3.00 +VKZ C15 C20 H4 109.590 1.50 +VKZ C15 C20 H5 109.590 1.50 +VKZ C15 C20 H6 109.590 1.50 +VKZ H4 C20 H5 109.322 1.87 +VKZ H4 C20 H6 109.322 1.87 +VKZ H5 C20 H6 109.322 1.87 +VKZ C15 C16 C19 126.000 3.00 +VKZ C15 C16 C17 108.000 1.50 +VKZ C19 C16 C17 126.000 3.00 +VKZ C16 C19 H7 109.590 1.50 +VKZ C16 C19 H8 109.590 1.50 +VKZ C16 C19 H9 109.590 1.50 +VKZ H7 C19 H8 109.322 1.87 +VKZ H7 C19 H9 109.322 1.87 +VKZ H8 C19 H9 109.322 1.87 +VKZ C13 C22 H10 109.590 1.50 +VKZ C13 C22 H11 109.590 1.50 +VKZ C13 C22 H12 109.590 1.50 +VKZ H10 C22 H11 109.322 1.87 +VKZ H10 C22 H12 109.322 1.87 +VKZ H11 C22 H12 109.322 1.87 +VKZ C13 C17 C16 108.000 1.50 +VKZ C13 C17 C18 126.000 3.00 +VKZ C16 C17 C18 126.000 3.00 +VKZ C17 C18 H13 109.590 1.50 +VKZ C17 C18 H14 109.590 1.50 +VKZ C17 C18 H15 109.590 1.50 +VKZ H13 C18 H14 109.322 1.87 +VKZ H13 C18 H15 109.322 1.87 +VKZ H14 C18 H15 109.322 1.87 +VKZ C1 N1 C5 116.646 1.50 +VKZ N1 C1 C2 122.560 1.50 +VKZ N1 C1 H16 118.700 1.50 +VKZ C2 C1 H16 118.739 1.50 +VKZ C1 C2 C3 119.204 1.50 +VKZ C1 C2 H17 120.549 1.50 +VKZ C3 C2 H17 120.247 1.50 +VKZ N1 C5 C4 122.035 1.50 +VKZ N1 C5 C6 117.755 1.50 +VKZ C4 C5 C6 120.209 1.50 +VKZ C3 N4 H18 119.681 3.00 +VKZ C3 N4 H19 119.681 3.00 +VKZ H18 N4 H19 120.637 3.00 +VKZ C2 C3 N4 120.514 1.50 +VKZ C2 C3 C4 119.891 3.00 +VKZ N4 C3 C4 119.596 1.50 +VKZ C5 C4 C3 119.664 1.50 +VKZ C5 C4 H20 120.427 1.50 +VKZ C3 C4 H20 119.909 1.50 +VKZ O1 S1 C10 107.403 1.50 +VKZ O1 S1 O2 119.006 1.50 +VKZ O1 S1 N3 107.150 1.50 +VKZ C10 S1 O2 107.403 1.50 +VKZ C10 S1 N3 108.409 1.50 +VKZ O2 S1 N3 107.150 1.50 +VKZ S1 C10 C11 119.751 1.50 +VKZ S1 C10 C9 119.751 1.50 +VKZ C11 C10 C9 120.498 1.50 +VKZ C10 C11 C12 119.420 1.50 +VKZ C10 C11 H21 120.231 1.50 +VKZ C12 C11 H21 120.348 1.50 +VKZ C11 C12 C7 121.323 1.50 +VKZ C11 C12 H22 119.265 1.50 +VKZ C7 C12 H22 119.412 1.50 +VKZ C10 C9 C8 119.420 1.50 +VKZ C10 C9 H23 120.231 1.50 +VKZ C8 C9 H23 120.348 1.50 +VKZ C9 C8 C7 121.323 1.50 +VKZ C9 C8 H24 119.265 1.50 +VKZ C7 C8 H24 119.412 1.50 +VKZ C24 C23 N2 110.495 1.95 +VKZ C24 C23 H25 109.615 1.50 +VKZ C24 C23 H26 109.615 1.50 +VKZ N2 C23 H25 109.418 1.50 +VKZ N2 C23 H26 109.418 1.50 +VKZ H25 C23 H26 107.988 1.50 +VKZ C23 C24 C7 112.948 3.00 +VKZ C23 C24 H27 108.769 1.50 +VKZ C23 C24 H28 108.769 1.50 +VKZ C7 C24 H27 109.203 1.50 +VKZ C7 C24 H28 109.203 1.50 +VKZ H27 C24 H28 107.848 1.76 +VKZ S1 N3 H29 113.417 3.00 +VKZ S1 N3 H30 113.417 3.00 +VKZ H29 N3 H30 116.246 3.00 +VKZ C12 C7 C8 118.016 1.50 +VKZ C12 C7 C24 120.992 1.98 +VKZ C8 C7 C24 120.992 1.98 +VKZ C23 N2 C6 122.230 3.00 +VKZ C5 C6 N2 115.399 1.50 +VKZ C5 C6 O3 120.323 1.50 +VKZ N2 C6 O3 124.277 1.50 +VKZ CL1 IR1 N2 86.179 2.649 +VKZ CL1 IR1 C16 110.772 10.395 +VKZ CL1 IR1 C13 110.772 10.395 +VKZ CL1 IR1 C14 147.023 10.875 +VKZ CL1 IR1 C15 147.023 10.875 +VKZ CL1 IR1 C17 93.809 1.813 +VKZ CL1 IR1 N1 86.179 2.649 +VKZ N2 IR1 C16 159.49 7.103 +VKZ N2 IR1 C13 107.682 6.955 +VKZ N2 IR1 C14 100.701 4.553 +VKZ N2 IR1 C15 125.695 11.37 +VKZ N2 IR1 C17 140.907 11.749 +VKZ N2 IR1 N1 77.975 4.461 +VKZ C16 IR1 C13 64.893 0.625 +VKZ C16 IR1 C14 65.018 0.786 +VKZ C16 IR1 C15 38.868 0.648 +VKZ C16 IR1 C17 38.518 0.638 +VKZ C16 IR1 N1 107.682 6.955 +VKZ C13 IR1 C14 38.868 0.648 +VKZ C13 IR1 C15 65.018 0.786 +VKZ C13 IR1 C17 38.518 0.638 +VKZ C13 IR1 N1 159.49 7.103 +VKZ C14 IR1 C15 38.793 0.554 +VKZ C14 IR1 C17 64.672 0.677 +VKZ C14 IR1 N1 125.695 11.37 +VKZ C15 IR1 C17 64.672 0.677 +VKZ C15 IR1 N1 100.701 4.553 +VKZ C17 IR1 N1 140.907 11.749 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VKZ const_37 C2 C1 N1 C5 0.000 0.0 1 +VKZ const_59 C4 C5 N1 C1 0.000 0.0 1 +VKZ const_39 N1 C1 C2 C3 0.000 0.0 1 +VKZ const_42 H16 C1 C2 H17 0.000 0.0 1 +VKZ const_43 C1 C2 C3 C4 0.000 0.0 1 +VKZ const_46 H17 C2 C3 N4 0.000 0.0 1 +VKZ const_51 C3 C4 C5 N1 0.000 0.0 1 +VKZ const_54 H20 C4 C5 C6 0.000 0.0 1 +VKZ sp2_sp2_61 C4 C5 C6 N2 180.000 5.0 2 +VKZ sp2_sp2_64 N1 C5 C6 O3 180.000 5.0 2 +VKZ sp2_sp2_65 C2 C3 N4 H18 180.000 5.0 2 +VKZ sp2_sp2_68 C4 C3 N4 H19 180.000 5.0 2 +VKZ const_47 C2 C3 C4 C5 0.000 0.0 1 +VKZ const_50 N4 C3 C4 H20 0.000 0.0 1 +VKZ sp2_sp3_31 C11 C10 S1 O1 150.000 20.0 6 +VKZ sp3_sp3_2 H29 N3 S1 O1 -60.000 10.0 3 +VKZ const_21 C17 C13 C14 C15 0.000 0.0 1 +VKZ const_24 C22 C13 C14 C21 0.000 0.0 1 +VKZ sp2_sp3_1 C14 C13 C22 H10 150.000 20.0 6 +VKZ const_55 C14 C13 C17 C16 0.000 0.0 1 +VKZ const_58 C22 C13 C17 C18 0.000 0.0 1 +VKZ const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +VKZ const_sp2_sp2_4 S1 C10 C11 H21 0.000 0.0 1 +VKZ const_69 C11 C10 C9 C8 0.000 0.0 1 +VKZ const_72 S1 C10 C9 H23 0.000 0.0 1 +VKZ const_sp2_sp2_5 C10 C11 C12 C7 0.000 0.0 1 +VKZ const_sp2_sp2_8 H21 C11 C12 H22 0.000 0.0 1 +VKZ const_sp2_sp2_9 C11 C12 C7 C8 0.000 0.0 1 +VKZ const_12 H22 C12 C7 C24 0.000 0.0 1 +VKZ const_17 C7 C8 C9 C10 0.000 0.0 1 +VKZ const_20 H24 C8 C9 H23 0.000 0.0 1 +VKZ const_13 C12 C7 C8 C9 0.000 0.0 1 +VKZ const_16 C24 C7 C8 H24 0.000 0.0 1 +VKZ sp3_sp3_7 N2 C23 C24 C7 180.000 10.0 3 +VKZ sp2_sp3_38 C6 N2 C23 C24 120.000 20.0 6 +VKZ sp2_sp3_41 C12 C7 C24 C23 -90.000 20.0 6 +VKZ sp2_sp3_7 C13 C14 C21 H1 150.000 20.0 6 +VKZ const_25 C13 C14 C15 C16 0.000 0.0 1 +VKZ const_28 C21 C14 C15 C20 0.000 0.0 1 +VKZ sp2_sp2_73 C5 C6 N2 C23 180.000 5.0 2 +VKZ sp2_sp3_13 C14 C15 C20 H4 150.000 20.0 6 +VKZ const_29 C14 C15 C16 C17 0.000 0.0 1 +VKZ const_32 C20 C15 C16 C19 0.000 0.0 1 +VKZ sp2_sp3_19 C15 C16 C19 H7 150.000 20.0 6 +VKZ const_33 C15 C16 C17 C13 0.000 0.0 1 +VKZ const_36 C19 C16 C17 C18 0.000 0.0 1 +VKZ sp2_sp3_25 C13 C17 C18 H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VKZ chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VKZ plan-1 C1 0.020 +VKZ plan-1 C2 0.020 +VKZ plan-1 C3 0.020 +VKZ plan-1 C4 0.020 +VKZ plan-1 C5 0.020 +VKZ plan-1 C6 0.020 +VKZ plan-1 H16 0.020 +VKZ plan-1 H17 0.020 +VKZ plan-1 H20 0.020 +VKZ plan-1 N1 0.020 +VKZ plan-1 N4 0.020 +VKZ plan-2 C13 0.020 +VKZ plan-2 C14 0.020 +VKZ plan-2 C15 0.020 +VKZ plan-2 C16 0.020 +VKZ plan-2 C17 0.020 +VKZ plan-2 C18 0.020 +VKZ plan-2 C19 0.020 +VKZ plan-2 C20 0.020 +VKZ plan-2 C21 0.020 +VKZ plan-2 C22 0.020 +VKZ plan-3 C10 0.020 +VKZ plan-3 C11 0.020 +VKZ plan-3 C12 0.020 +VKZ plan-3 C24 0.020 +VKZ plan-3 C7 0.020 +VKZ plan-3 C8 0.020 +VKZ plan-3 C9 0.020 +VKZ plan-3 H21 0.020 +VKZ plan-3 H22 0.020 +VKZ plan-3 H23 0.020 +VKZ plan-3 H24 0.020 +VKZ plan-3 S1 0.020 +VKZ plan-4 C3 0.020 +VKZ plan-4 H18 0.020 +VKZ plan-4 H19 0.020 +VKZ plan-4 N4 0.020 +VKZ plan-5 C5 0.020 +VKZ plan-5 C6 0.020 +VKZ plan-5 N2 0.020 +VKZ plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VKZ ring-1 N1 YES +VKZ ring-1 C1 YES +VKZ ring-1 C2 YES +VKZ ring-1 C5 YES +VKZ ring-1 C3 YES +VKZ ring-1 C4 YES +VKZ ring-2 C13 YES +VKZ ring-2 C14 YES +VKZ ring-2 C15 YES +VKZ ring-2 C16 YES +VKZ ring-2 C17 YES +VKZ ring-3 C10 YES +VKZ ring-3 C11 YES +VKZ ring-3 C12 YES +VKZ ring-3 C9 YES +VKZ ring-3 C8 YES +VKZ ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VKZ acedrg 289 "dictionary generator" +VKZ acedrg_database 12 "data source" +VKZ rdkit 2019.09.1 "Chemoinformatics tool" +VKZ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VKZ servalcat 0.4.62 'optimization tool' diff --git a/v/VL2.cif b/v/VL2.cif new file mode 100644 index 0000000000..a2e8f54803 --- /dev/null +++ b/v/VL2.cif @@ -0,0 +1,535 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VL2 VL2 . NON-POLYMER 63 35 . + +data_comp_VL2 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VL2 IR1 IR1 IR IR 3.00 18.202 7.150 10.932 +VL2 O1 O1 O O 0 15.693 0.096 18.394 +VL2 C13 C13 C CR5 -1 19.744 7.247 12.449 +VL2 C14 C14 C CR5 0 20.332 7.488 11.168 +VL2 C21 C21 C CH3 0 21.413 6.663 10.522 +VL2 C15 C15 C CR5 0 19.727 8.657 10.611 +VL2 C20 C20 C CH3 0 20.082 9.271 9.282 +VL2 C16 C16 C CR5 0 18.759 9.140 11.549 +VL2 C19 C19 C CH3 0 17.888 10.357 11.377 +VL2 C22 C22 C CH3 0 20.106 6.106 13.362 +VL2 C17 C17 C CR5 0 18.770 8.270 12.685 +VL2 C18 C18 C CH3 0 17.901 8.414 13.907 +VL2 CL1 CL1 CL CL -1 18.528 5.169 9.597 +VL2 N1 N1 N NRD6 0 16.671 7.608 9.526 +VL2 C1 C1 C CR16 0 16.731 8.292 8.374 +VL2 C2 C2 C CR16 0 15.733 9.103 7.903 +VL2 C5 C5 C CR6 0 15.553 7.710 10.251 +VL2 N4 N4 N NH0 1 13.484 10.049 8.217 +VL2 O4 O4 O OC -1 13.390 11.174 8.685 +VL2 O5 O5 O O 0 12.701 9.593 7.397 +VL2 C3 C3 C CR6 0 14.593 9.202 8.664 +VL2 C4 C4 C CR16 0 14.497 8.503 9.847 +VL2 S1 S1 S S3 0 15.603 -0.240 17.012 +VL2 C10 C10 C CR6 0 15.863 1.250 16.092 +VL2 O2 O2 O O 0 14.404 -0.841 16.528 +VL2 C11 C11 C CR16 0 14.772 1.995 15.665 +VL2 C12 C12 C CR16 0 14.979 3.160 14.951 +VL2 C9 C9 C CR16 0 17.151 1.683 15.812 +VL2 C8 C8 C CR16 0 17.338 2.850 15.096 +VL2 C23 C23 C CH2 0 16.463 4.790 12.367 +VL2 C24 C24 C CH2 0 16.475 4.894 13.880 +VL2 N3 N3 N N32 0 16.791 -1.268 16.700 +VL2 C7 C7 C CR6 0 16.261 3.606 14.645 +VL2 N2 N2 N N -1 16.529 6.114 11.758 +VL2 C6 C6 C C 0 15.492 6.928 11.541 +VL2 O3 O3 O O 0 14.546 7.078 12.323 +VL2 H1 H1 H H 0 21.295 6.651 9.559 +VL2 H2 H2 H H 0 21.377 5.749 10.845 +VL2 H3 H3 H H 0 22.282 7.042 10.733 +VL2 H4 H4 H H 0 19.336 9.787 8.941 +VL2 H5 H5 H H 0 20.292 8.576 8.639 +VL2 H6 H6 H H 0 20.851 9.853 9.389 +VL2 H7 H7 H H 0 17.056 10.244 11.864 +VL2 H8 H8 H H 0 17.679 10.489 10.439 +VL2 H9 H9 H H 0 18.353 11.140 11.715 +VL2 H10 H10 H H 0 19.884 6.325 14.280 +VL2 H11 H11 H H 0 21.059 5.928 13.310 +VL2 H12 H12 H H 0 19.618 5.310 13.096 +VL2 H13 H13 H H 0 17.725 9.352 14.082 +VL2 H14 H14 H H 0 18.346 8.035 14.681 +VL2 H15 H15 H H 0 17.059 7.952 13.765 +VL2 H16 H16 H H 0 17.518 8.220 7.860 +VL2 H17 H17 H H 0 15.835 9.563 7.091 +VL2 H18 H18 H H 0 13.721 8.563 10.378 +VL2 H19 H19 H H 0 13.901 1.707 15.855 +VL2 H20 H20 H H 0 14.234 3.660 14.661 +VL2 H21 H21 H H 0 17.890 1.185 16.101 +VL2 H22 H22 H H 0 18.216 3.139 14.907 +VL2 H23 H23 H H 0 15.643 4.338 12.074 +VL2 H24 H24 H H 0 17.228 4.254 12.067 +VL2 H25 H25 H H 0 15.781 5.533 14.145 +VL2 H26 H26 H H 0 17.329 5.281 14.152 +VL2 H27 H27 H H 0 17.565 -1.004 16.966 +VL2 H28 H28 H H 0 16.589 -2.086 16.872 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VL2 O1 O(SC[6a]NO) +VL2 C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C21 C(C[5a]C[5a]2)(H)3 +VL2 C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C20 C(C[5a]C[5a]2)(H)3 +VL2 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C19 C(C[5a]C[5a]2)(H)3 +VL2 C22 C(C[5a]C[5a]2)(H)3 +VL2 C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +VL2 C18 C(C[5a]C[5a]2)(H)3 +VL2 CL1 Cl +VL2 N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +VL2 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|N<3>,2|C<3>} +VL2 C2 C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +VL2 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|N<3>} +VL2 N4 N(C[6a]C[6a]2)(O)2 +VL2 O4 O(NC[6a]O) +VL2 O5 O(NC[6a]O) +VL2 C3 C[6a](C[6a]C[6a]H)2(NOO){1|C<3>,1|H<1>,1|N<2>} +VL2 C4 C[6a](C[6a]C[6a]N)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +VL2 S1 S(C[6a]C[6a]2)(NHH)(O)2 +VL2 C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +VL2 O2 O(SC[6a]NO) +VL2 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +VL2 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VL2 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +VL2 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +VL2 C23 C(CC[6a]HH)(NC)(H)2 +VL2 C24 C(C[6a]C[6a]2)(CHHN)(H)2 +VL2 N3 N(SC[6a]OO)(H)2 +VL2 C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +VL2 N2 N(CC[6a]O)(CCHH) +VL2 C6 C(C[6a]C[6a]N[6a])(NC)(O) +VL2 O3 O(CC[6a]N) +VL2 H1 H(CC[5a]HH) +VL2 H2 H(CC[5a]HH) +VL2 H3 H(CC[5a]HH) +VL2 H4 H(CC[5a]HH) +VL2 H5 H(CC[5a]HH) +VL2 H6 H(CC[5a]HH) +VL2 H7 H(CC[5a]HH) +VL2 H8 H(CC[5a]HH) +VL2 H9 H(CC[5a]HH) +VL2 H10 H(CC[5a]HH) +VL2 H11 H(CC[5a]HH) +VL2 H12 H(CC[5a]HH) +VL2 H13 H(CC[5a]HH) +VL2 H14 H(CC[5a]HH) +VL2 H15 H(CC[5a]HH) +VL2 H16 H(C[6a]C[6a]N[6a]) +VL2 H17 H(C[6a]C[6a]2) +VL2 H18 H(C[6a]C[6a]2) +VL2 H19 H(C[6a]C[6a]2) +VL2 H20 H(C[6a]C[6a]2) +VL2 H21 H(C[6a]C[6a]2) +VL2 H22 H(C[6a]C[6a]2) +VL2 H23 H(CCHN) +VL2 H24 H(CCHN) +VL2 H25 H(CC[6a]CH) +VL2 H26 H(CC[6a]CH) +VL2 H27 H(NHS) +VL2 H28 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VL2 C13 IR1 SING n 2.17 0.02 2.17 0.02 +VL2 C14 IR1 SING n 2.17 0.02 2.17 0.02 +VL2 C15 IR1 SING n 2.17 0.02 2.17 0.02 +VL2 C16 IR1 SING n 2.16 0.02 2.16 0.02 +VL2 C17 IR1 SING n 2.16 0.02 2.16 0.02 +VL2 IR1 CL1 SING n 2.41 0.02 2.41 0.02 +VL2 IR1 N1 SING n 2.11 0.03 2.11 0.03 +VL2 IR1 N2 SING n 2.11 0.03 2.11 0.03 +VL2 O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +VL2 C13 C14 SINGLE y 1.404 0.0200 1.404 0.0200 +VL2 C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +VL2 C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 C14 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +VL2 C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +VL2 C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +VL2 C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +VL2 N1 C1 DOUBLE y 1.338 0.0106 1.338 0.0106 +VL2 N1 C5 SINGLE y 1.338 0.0100 1.338 0.0100 +VL2 C1 C2 SINGLE y 1.366 0.0100 1.366 0.0100 +VL2 C2 C3 DOUBLE y 1.375 0.0100 1.375 0.0100 +VL2 C5 C4 DOUBLE y 1.381 0.0130 1.381 0.0130 +VL2 C5 C6 SINGLE n 1.507 0.0100 1.507 0.0100 +VL2 N4 O4 SINGLE n 1.222 0.0124 1.222 0.0124 +VL2 N4 O5 DOUBLE n 1.222 0.0124 1.222 0.0124 +VL2 N4 C3 SINGLE n 1.465 0.0121 1.465 0.0121 +VL2 C3 C4 SINGLE y 1.380 0.0100 1.380 0.0100 +VL2 S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +VL2 S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +VL2 S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +VL2 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +VL2 C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +VL2 C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +VL2 C12 C7 DOUBLE y 1.390 0.0116 1.390 0.0116 +VL2 C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +VL2 C8 C7 SINGLE y 1.390 0.0116 1.390 0.0116 +VL2 C23 C24 SINGLE n 1.514 0.0117 1.514 0.0117 +VL2 C23 N2 SINGLE n 1.454 0.0100 1.454 0.0100 +VL2 C24 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +VL2 N2 C6 SINGLE n 1.331 0.0100 1.331 0.0100 +VL2 C6 O3 DOUBLE n 1.230 0.0150 1.230 0.0150 +VL2 C21 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C21 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C21 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C20 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C20 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C20 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C19 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C19 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C19 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C22 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C22 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C22 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C18 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C18 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C18 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +VL2 C1 H16 SINGLE n 1.085 0.0150 0.943 0.0145 +VL2 C2 H17 SINGLE n 1.085 0.0150 0.939 0.0137 +VL2 C4 H18 SINGLE n 1.085 0.0150 0.943 0.0186 +VL2 C11 H19 SINGLE n 1.085 0.0150 0.937 0.0168 +VL2 C12 H20 SINGLE n 1.085 0.0150 0.944 0.0143 +VL2 C9 H21 SINGLE n 1.085 0.0150 0.937 0.0168 +VL2 C8 H22 SINGLE n 1.085 0.0150 0.944 0.0143 +VL2 C23 H23 SINGLE n 1.092 0.0100 0.981 0.0147 +VL2 C23 H24 SINGLE n 1.092 0.0100 0.981 0.0147 +VL2 C24 H25 SINGLE n 1.092 0.0100 0.979 0.0168 +VL2 C24 H26 SINGLE n 1.092 0.0100 0.979 0.0168 +VL2 N3 H27 SINGLE n 1.018 0.0520 0.860 0.0200 +VL2 N3 H28 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VL2 C14 C13 C22 126.000 3.00 +VL2 C14 C13 C17 108.000 1.50 +VL2 C22 C13 C17 126.000 3.00 +VL2 C13 C14 C21 126.000 3.00 +VL2 C13 C14 C15 108.000 1.50 +VL2 C21 C14 C15 126.000 3.00 +VL2 C14 C21 H1 109.590 1.50 +VL2 C14 C21 H2 109.590 1.50 +VL2 C14 C21 H3 109.590 1.50 +VL2 H1 C21 H2 109.322 1.87 +VL2 H1 C21 H3 109.322 1.87 +VL2 H2 C21 H3 109.322 1.87 +VL2 C14 C15 C20 126.000 3.00 +VL2 C14 C15 C16 108.000 1.50 +VL2 C20 C15 C16 126.000 3.00 +VL2 C15 C20 H4 109.590 1.50 +VL2 C15 C20 H5 109.590 1.50 +VL2 C15 C20 H6 109.590 1.50 +VL2 H4 C20 H5 109.322 1.87 +VL2 H4 C20 H6 109.322 1.87 +VL2 H5 C20 H6 109.322 1.87 +VL2 C15 C16 C19 126.000 3.00 +VL2 C15 C16 C17 108.000 1.50 +VL2 C19 C16 C17 126.000 3.00 +VL2 C16 C19 H7 109.590 1.50 +VL2 C16 C19 H8 109.590 1.50 +VL2 C16 C19 H9 109.590 1.50 +VL2 H7 C19 H8 109.322 1.87 +VL2 H7 C19 H9 109.322 1.87 +VL2 H8 C19 H9 109.322 1.87 +VL2 C13 C22 H10 109.590 1.50 +VL2 C13 C22 H11 109.590 1.50 +VL2 C13 C22 H12 109.590 1.50 +VL2 H10 C22 H11 109.322 1.87 +VL2 H10 C22 H12 109.322 1.87 +VL2 H11 C22 H12 109.322 1.87 +VL2 C13 C17 C16 108.000 1.50 +VL2 C13 C17 C18 126.000 3.00 +VL2 C16 C17 C18 126.000 3.00 +VL2 C17 C18 H13 109.590 1.50 +VL2 C17 C18 H14 109.590 1.50 +VL2 C17 C18 H15 109.590 1.50 +VL2 H13 C18 H14 109.322 1.87 +VL2 H13 C18 H15 109.322 1.87 +VL2 H14 C18 H15 109.322 1.87 +VL2 C1 N1 C5 117.208 1.50 +VL2 N1 C1 C2 123.122 1.50 +VL2 N1 C1 H16 118.420 1.50 +VL2 C2 C1 H16 118.458 1.50 +VL2 C1 C2 C3 116.394 1.50 +VL2 C1 C2 H17 120.988 1.50 +VL2 C3 C2 H17 122.618 1.50 +VL2 N1 C5 C4 122.597 1.50 +VL2 N1 C5 C6 117.475 1.50 +VL2 C4 C5 C6 119.928 1.50 +VL2 O4 N4 O5 123.504 1.50 +VL2 O4 N4 C3 118.248 1.50 +VL2 O5 N4 C3 118.248 1.50 +VL2 C2 C3 N4 119.801 1.50 +VL2 C2 C3 C4 120.453 3.00 +VL2 N4 C3 C4 119.746 2.21 +VL2 C5 C4 C3 120.226 1.50 +VL2 C5 C4 H18 119.387 1.50 +VL2 C3 C4 H18 120.387 1.50 +VL2 O1 S1 C10 107.403 1.50 +VL2 O1 S1 O2 119.006 1.50 +VL2 O1 S1 N3 107.150 1.50 +VL2 C10 S1 O2 107.403 1.50 +VL2 C10 S1 N3 108.409 1.50 +VL2 O2 S1 N3 107.150 1.50 +VL2 S1 C10 C11 119.751 1.50 +VL2 S1 C10 C9 119.751 1.50 +VL2 C11 C10 C9 120.498 1.50 +VL2 C10 C11 C12 119.420 1.50 +VL2 C10 C11 H19 120.231 1.50 +VL2 C12 C11 H19 120.348 1.50 +VL2 C11 C12 C7 121.323 1.50 +VL2 C11 C12 H20 119.265 1.50 +VL2 C7 C12 H20 119.412 1.50 +VL2 C10 C9 C8 119.420 1.50 +VL2 C10 C9 H21 120.231 1.50 +VL2 C8 C9 H21 120.348 1.50 +VL2 C9 C8 C7 121.323 1.50 +VL2 C9 C8 H22 119.265 1.50 +VL2 C7 C8 H22 119.412 1.50 +VL2 C24 C23 N2 110.495 1.95 +VL2 C24 C23 H23 109.615 1.50 +VL2 C24 C23 H24 109.615 1.50 +VL2 N2 C23 H23 109.418 1.50 +VL2 N2 C23 H24 109.418 1.50 +VL2 H23 C23 H24 107.988 1.50 +VL2 C23 C24 C7 112.948 3.00 +VL2 C23 C24 H25 108.769 1.50 +VL2 C23 C24 H26 108.769 1.50 +VL2 C7 C24 H25 109.203 1.50 +VL2 C7 C24 H26 109.203 1.50 +VL2 H25 C24 H26 107.848 1.76 +VL2 S1 N3 H27 113.417 3.00 +VL2 S1 N3 H28 113.417 3.00 +VL2 H27 N3 H28 116.246 3.00 +VL2 C12 C7 C8 118.016 1.50 +VL2 C12 C7 C24 120.992 1.98 +VL2 C8 C7 C24 120.992 1.98 +VL2 C23 N2 C6 122.230 3.00 +VL2 C5 C6 N2 115.399 1.50 +VL2 C5 C6 O3 120.323 1.50 +VL2 N2 C6 O3 124.277 1.50 +VL2 CL1 IR1 N1 86.269 2.644 +VL2 CL1 IR1 C15 111.174 12.525 +VL2 CL1 IR1 N2 86.269 2.644 +VL2 CL1 IR1 C13 111.174 12.525 +VL2 CL1 IR1 C14 94.525 2.281 +VL2 CL1 IR1 C16 145.975 12.669 +VL2 CL1 IR1 C17 145.975 12.669 +VL2 N1 IR1 C15 108.367 8.998 +VL2 N1 IR1 N2 78.262 4.592 +VL2 N1 IR1 C13 157.129 8.385 +VL2 N1 IR1 C14 140.728 14.889 +VL2 N1 IR1 C16 101.724 5.354 +VL2 N1 IR1 C17 126.134 14.114 +VL2 C15 IR1 N2 157.129 8.385 +VL2 C15 IR1 C13 64.863 0.599 +VL2 C15 IR1 C14 38.602 0.639 +VL2 C15 IR1 C16 38.793 0.643 +VL2 C15 IR1 C17 64.973 0.789 +VL2 N2 IR1 C13 108.367 8.998 +VL2 N2 IR1 C14 140.728 14.889 +VL2 N2 IR1 C16 126.134 14.114 +VL2 N2 IR1 C17 101.724 5.354 +VL2 C13 IR1 C14 38.602 0.639 +VL2 C13 IR1 C16 64.973 0.789 +VL2 C13 IR1 C17 38.793 0.643 +VL2 C14 IR1 C16 64.775 0.709 +VL2 C14 IR1 C17 64.775 0.709 +VL2 C16 IR1 C17 38.821 0.556 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VL2 const_37 C2 C1 N1 C5 0.000 0.0 1 +VL2 const_59 C4 C5 N1 C1 0.000 0.0 1 +VL2 const_39 N1 C1 C2 C3 0.000 0.0 1 +VL2 const_42 H16 C1 C2 H17 0.000 0.0 1 +VL2 const_43 C1 C2 C3 C4 0.000 0.0 1 +VL2 const_46 H17 C2 C3 N4 0.000 0.0 1 +VL2 const_51 C3 C4 C5 N1 0.000 0.0 1 +VL2 const_54 H18 C4 C5 C6 0.000 0.0 1 +VL2 sp2_sp2_61 C4 C5 C6 N2 180.000 5.0 2 +VL2 sp2_sp2_64 N1 C5 C6 O3 180.000 5.0 2 +VL2 sp2_sp2_65 C2 C3 N4 O4 180.000 5.0 2 +VL2 sp2_sp2_68 C4 C3 N4 O5 180.000 5.0 2 +VL2 const_47 C2 C3 C4 C5 0.000 0.0 1 +VL2 const_50 N4 C3 C4 H18 0.000 0.0 1 +VL2 const_21 C17 C13 C14 C15 0.000 0.0 1 +VL2 const_24 C22 C13 C14 C21 0.000 0.0 1 +VL2 sp2_sp3_1 C14 C13 C22 H10 150.000 20.0 6 +VL2 const_55 C14 C13 C17 C16 0.000 0.0 1 +VL2 const_58 C22 C13 C17 C18 0.000 0.0 1 +VL2 sp2_sp3_31 C11 C10 S1 O1 150.000 20.0 6 +VL2 sp3_sp3_2 H27 N3 S1 O1 -60.000 10.0 3 +VL2 const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +VL2 const_sp2_sp2_4 S1 C10 C11 H19 0.000 0.0 1 +VL2 const_69 C11 C10 C9 C8 0.000 0.0 1 +VL2 const_72 S1 C10 C9 H21 0.000 0.0 1 +VL2 const_sp2_sp2_5 C10 C11 C12 C7 0.000 0.0 1 +VL2 const_sp2_sp2_8 H19 C11 C12 H20 0.000 0.0 1 +VL2 const_sp2_sp2_9 C11 C12 C7 C8 0.000 0.0 1 +VL2 const_12 H20 C12 C7 C24 0.000 0.0 1 +VL2 const_17 C7 C8 C9 C10 0.000 0.0 1 +VL2 const_20 H22 C8 C9 H21 0.000 0.0 1 +VL2 const_13 C12 C7 C8 C9 0.000 0.0 1 +VL2 const_16 C24 C7 C8 H22 0.000 0.0 1 +VL2 sp3_sp3_7 N2 C23 C24 C7 180.000 10.0 3 +VL2 sp2_sp3_38 C6 N2 C23 C24 120.000 20.0 6 +VL2 sp2_sp3_41 C12 C7 C24 C23 -90.000 20.0 6 +VL2 sp2_sp3_7 C13 C14 C21 H1 150.000 20.0 6 +VL2 const_25 C13 C14 C15 C16 0.000 0.0 1 +VL2 const_28 C21 C14 C15 C20 0.000 0.0 1 +VL2 sp2_sp2_73 C5 C6 N2 C23 180.000 5.0 2 +VL2 sp2_sp3_13 C14 C15 C20 H4 150.000 20.0 6 +VL2 const_29 C14 C15 C16 C17 0.000 0.0 1 +VL2 const_32 C20 C15 C16 C19 0.000 0.0 1 +VL2 sp2_sp3_19 C15 C16 C19 H7 150.000 20.0 6 +VL2 const_33 C15 C16 C17 C13 0.000 0.0 1 +VL2 const_36 C19 C16 C17 C18 0.000 0.0 1 +VL2 sp2_sp3_25 C13 C17 C18 H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VL2 chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VL2 plan-1 C1 0.020 +VL2 plan-1 C2 0.020 +VL2 plan-1 C3 0.020 +VL2 plan-1 C4 0.020 +VL2 plan-1 C5 0.020 +VL2 plan-1 C6 0.020 +VL2 plan-1 H16 0.020 +VL2 plan-1 H17 0.020 +VL2 plan-1 H18 0.020 +VL2 plan-1 N1 0.020 +VL2 plan-1 N4 0.020 +VL2 plan-2 C13 0.020 +VL2 plan-2 C14 0.020 +VL2 plan-2 C15 0.020 +VL2 plan-2 C16 0.020 +VL2 plan-2 C17 0.020 +VL2 plan-2 C18 0.020 +VL2 plan-2 C19 0.020 +VL2 plan-2 C20 0.020 +VL2 plan-2 C21 0.020 +VL2 plan-2 C22 0.020 +VL2 plan-3 C10 0.020 +VL2 plan-3 C11 0.020 +VL2 plan-3 C12 0.020 +VL2 plan-3 C24 0.020 +VL2 plan-3 C7 0.020 +VL2 plan-3 C8 0.020 +VL2 plan-3 C9 0.020 +VL2 plan-3 H19 0.020 +VL2 plan-3 H20 0.020 +VL2 plan-3 H21 0.020 +VL2 plan-3 H22 0.020 +VL2 plan-3 S1 0.020 +VL2 plan-4 C3 0.020 +VL2 plan-4 N4 0.020 +VL2 plan-4 O4 0.020 +VL2 plan-4 O5 0.020 +VL2 plan-5 C5 0.020 +VL2 plan-5 C6 0.020 +VL2 plan-5 N2 0.020 +VL2 plan-5 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VL2 ring-1 N1 YES +VL2 ring-1 C1 YES +VL2 ring-1 C2 YES +VL2 ring-1 C5 YES +VL2 ring-1 C3 YES +VL2 ring-1 C4 YES +VL2 ring-2 C13 YES +VL2 ring-2 C14 YES +VL2 ring-2 C15 YES +VL2 ring-2 C16 YES +VL2 ring-2 C17 YES +VL2 ring-3 C10 YES +VL2 ring-3 C11 YES +VL2 ring-3 C12 YES +VL2 ring-3 C9 YES +VL2 ring-3 C8 YES +VL2 ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VL2 acedrg 290 "dictionary generator" +VL2 acedrg_database 12 "data source" +VL2 rdkit 2019.09.1 "Chemoinformatics tool" +VL2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VL2 servalcat 0.4.62 'optimization tool' diff --git a/v/VN3.cif b/v/VN3.cif new file mode 100644 index 0000000000..4f6c2bdfea --- /dev/null +++ b/v/VN3.cif @@ -0,0 +1,234 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VN3 VN3 vn3 NON-POLYMER 1 1 '.' + +data_comp_VN3 +_chem_comp.id VN3 +_chem_comp.name "VANADATE ION" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAI +_chem_comp.formula "O3 V" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms METAVANADATE +_chem_comp.pdbx_formal_charge -1 +_chem_comp.pdbx_initial_date 2005-07-14 +_chem_comp.pdbx_modified_date 2021-03-01 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 98.940 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code VN3 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code ? +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +VN3 V V V V -1 1 N N N N N N 35.995 23.865 6.691 V VN3 1 +VN3 O1 O1 O O 0 1 N N N N N N 36.134 22.104 6.711 O1 VN3 2 +VN3 O2 O2 O O 0 1 N N N N N N 35.358 24.610 8.145 O2 VN3 3 +VN3 O3 O3 O O 0 1 N N N N N N 36.280 24.806 5.233 O3 VN3 4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +VN3 V O1 DOUB N N 1 1.65 0.05 1.65 0.05 +VN3 V O2 DOUB N N 2 1.65 0.05 1.65 0.05 +VN3 V O3 DOUB N N 3 1.65 0.05 1.65 0.05 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +VN3 SMILES ACDLabs 10.04 O=[V-](=O)=O +VN3 SMILES_CANONICAL CACTVS 3.341 O=[V-](=O)=O +VN3 SMILES CACTVS 3.341 O=[V-](=O)=O +VN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O=[V-](=O)=O +VN3 SMILES "OpenEye OEToolkits" 1.5.0 O=[V-](=O)=O +VN3 InChI InChI 1.03 InChI=1S/3O.V/q;;;-1 +VN3 InChIKey InChI 1.03 YTVPPYMZCLYRBX-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +VN3 "SYSTEMATIC NAME" ACDLabs 10.04 trioxovanadate(1-) +VN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trioxovanadium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +VN3 'Create component' 2005-07-14 RCSB +VN3 'Modify descriptor' 2011-06-04 RCSB +VN3 'Modify synonyms' 2021-03-01 PDBE + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id VN3 +_pdbx_chem_comp_synonyms.name METAVANADATE +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +_pdbe_chem_comp_synonyms.comp_id VN3 +_pdbe_chem_comp_synonyms.name METAVANADATE +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +VN3 V V 0.000 0.000 1 +VN3 O1 O 1.298 0.751 2 +VN3 O2 O -1.300 0.749 3 +VN3 O3 O 0.001 -1.500 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +VN3 V O1 DOUBLE NONE 1 +VN3 V O2 DOUBLE NONE 2 +VN3 V O3 DOUBLE NONE 3 + +_pdbe_chem_comp_rdkit_properties.comp_id VN3 +_pdbe_chem_comp_rdkit_properties.exactmw 97.932 +_pdbe_chem_comp_rdkit_properties.amw 98.939 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 26.852 +_pdbe_chem_comp_rdkit_properties.tpsa 51.210 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.359 +_pdbe_chem_comp_rdkit_properties.CrippenMR 2.059 +_pdbe_chem_comp_rdkit_properties.chi0v 3.069 +_pdbe_chem_comp_rdkit_properties.chi1v 2.258 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.672 +_pdbe_chem_comp_rdkit_properties.chi1n 0.548 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.016 +_pdbe_chem_comp_rdkit_properties.kappa1 3.984 +_pdbe_chem_comp_rdkit_properties.kappa2 1.319 +_pdbe_chem_comp_rdkit_properties.kappa3 7917.873 +_pdbe_chem_comp_rdkit_properties.Phi 1.314 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +VN3 UniChem PDBe VN3 +VN3 UniChem BRENDA 12727 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +VN3 V 0.196 0.221 0.678 ETKDGv3 1 +VN3 O1 -1.110 -1.555 -0.128 ETKDGv3 2 +VN3 O2 1.747 -0.226 -0.284 ETKDGv3 3 +VN3 O3 -0.834 1.560 -0.265 ETKDGv3 4 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VN3 O3 V O2 109.471 5.0 +VN3 O3 V O1 109.471 5.0 +VN3 O2 V O1 109.471 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VN3 servalcat 0.4.62 'optimization tool' diff --git a/v/VN4.cif b/v/VN4.cif index 18f57cd913..5b0bb77b1d 100644 --- a/v/VN4.cif +++ b/v/VN4.cif @@ -7,46 +7,208 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VN4 VN4 'oxido(dioxo)vanadium ' NON-POLYMER 4 4 . +VN4 VN4 vn4 NON-POLYMER 1 1 '.' data_comp_VN4 +_chem_comp.id VN4 +_chem_comp.name oxido(dioxo)vanadium +_chem_comp.type NON-POLYMER +_chem_comp.formula "O3 V" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -1 +_chem_comp.pdbx_initial_date 2007-12-12 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 98.940 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code VN4 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 2RAR +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -VN4 O3 O O 0.000 0.000 0.000 0.000 -VN4 V V V 0.000 -1.548 0.626 -0.002 -VN4 O1 O O 0.000 -2.864 -0.401 0.001 -VN4 O2 O O -1.000 -1.779 2.279 0.000 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -VN4 O3 n/a V START -VN4 V O3 O2 . -VN4 O1 V . . -VN4 O2 V . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +VN4 V V V V 0 1 N N N N N N 12.269 30.619 40.290 V VN4 1 +VN4 O1 O1 O O 0 1 N N N N N N 10.781 29.824 40.302 O1 VN4 2 +VN4 O2 O2 O O -1 1 N N N N N N 13.575 29.834 39.564 O2 VN4 3 +VN4 O3 O3 O O 0 1 N N N N N N 12.373 32.368 40.167 O3 VN4 4 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VN4 O1 V double 1.910 0.020 1.910 0.020 -VN4 O2 V single 1.910 0.020 1.910 0.020 -VN4 V O3 double 1.910 0.020 1.910 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +VN4 V O1 DOUB N N 1 1.64 0.03 1.64 0.03 +VN4 O2 V SING N N 2 1.64 0.03 1.64 0.03 +VN4 O3 V DOUB N N 3 1.64 0.03 1.64 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +VN4 SMILES ACDLabs 10.04 "[O-][V](=O)=O" +VN4 SMILES_CANONICAL CACTVS 3.341 "[O-][V](=O)=O" +VN4 SMILES CACTVS 3.341 "[O-][V](=O)=O" +VN4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][V](=O)=O" +VN4 SMILES "OpenEye OEToolkits" 1.5.0 "[O-][V](=O)=O" +VN4 InChI InChI 1.03 InChI=1S/3O.V/q;;-1; +VN4 InChIKey InChI 1.03 ALTWGIIQPLQAAM-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +VN4 "SYSTEMATIC NAME" ACDLabs 10.04 oxido(dioxo)vanadium +VN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxido-dioxo-vanadium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +VN4 'Create component' 2007-12-12 RCSB +VN4 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +VN4 V V 4.299 0.375 1 +VN4 O1 O 5.598 1.125 2 +VN4 O2 O 3.000 1.125 3 +VN4 O3 O 4.299 -1.125 4 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +VN4 V O1 DOUBLE NONE 1 +VN4 O2 V SINGLE NONE 2 +VN4 O3 V DOUBLE NONE 3 + +_pdbe_chem_comp_rdkit_properties.comp_id VN4 +_pdbe_chem_comp_rdkit_properties.exactmw 97.932 +_pdbe_chem_comp_rdkit_properties.amw 98.939 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 3 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumAtoms 4 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 27.615 +_pdbe_chem_comp_rdkit_properties.tpsa 57.200 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.429 +_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 +_pdbe_chem_comp_rdkit_properties.chi0v 3.069 +_pdbe_chem_comp_rdkit_properties.chi1v 2.258 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 1.672 +_pdbe_chem_comp_rdkit_properties.chi1n 0.548 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.144 +_pdbe_chem_comp_rdkit_properties.kappa1 4.144 +_pdbe_chem_comp_rdkit_properties.kappa2 1.462 +_pdbe_chem_comp_rdkit_properties.kappa3 134.663 +_pdbe_chem_comp_rdkit_properties.Phi 1.515 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +VN4 UniChem PDBe VN4 +VN4 UniChem ChEBI 75224 +VN4 UniChem fdasrs 3WHH0066W5 +VN4 UniChem PubChem 26218 +VN4 UniChem BRENDA 117572 +VN4 UniChem BRENDA 232747 +VN4 UniChem rxnorm METAVANADATE +VN4 UniChem 'EPA CompTox Dashboard' DTXSID00190798 +VN4 UniChem ACTor 37353-31-4 +VN4 UniChem BindingDb 50115732 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +VN4 V -0.521 0.193 -0.671 ETKDGv3 1 +VN4 O1 1.842 -0.635 0.269 ETKDGv3 2 +VN4 O2 -1.111 -1.183 -0.689 ETKDGv3 3 +VN4 O3 -0.210 1.625 0.438 ETKDGv3 4 loop_ _chem_comp_angle.comp_id @@ -55,21 +217,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VN4 O3 V O1 120.000 3.000 -VN4 O3 V O2 120.000 3.000 -VN4 O1 V O2 120.000 3.000 +VN4 O3 V O1 119.941 9.227 +VN4 O3 V O2 119.941 9.227 +VN4 O1 V O2 119.941 9.227 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -VN4 chir_01 V . . O1 cross3 O3 O2 . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VN4 servalcat 0.4.62 'optimization tool' diff --git a/v/VO3.cif b/v/VO3.cif index cc3f17ac14..29e3a5afaa 100644 --- a/v/VO3.cif +++ b/v/VO3.cif @@ -7,85 +7,257 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VO3 VO3 'TETRAMETAVANADATE ' NON-POLYMER 17 17 . +VO3 VO3 vo3 NON-POLYMER 1 1 '.' data_comp_VO3 +_chem_comp.id VO3 +_chem_comp.name TETRAMETAVANADATE +_chem_comp.type NON-POLYMER +_chem_comp.formula "O13 V4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -6 +_chem_comp.pdbx_initial_date 2002-01-24 +_chem_comp.pdbx_modified_date 2011-06-07 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 411.758 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code VO3 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1E59 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -VO3 O00 O O -1.000 0.000 0.000 0.000 -VO3 V4 V V 0.000 -0.798 1.486 0.736 -VO3 O10 O O 0.000 -1.109 2.538 -0.407 -VO3 O11 O O -1.000 0.334 2.240 1.974 -VO3 O8 O O2 0.000 -2.369 0.994 1.560 -VO3 V3 V V 0.000 -3.440 0.252 0.261 -VO3 O5 O O 0.000 -3.712 1.322 -0.874 -VO3 O7 O O -1.000 -2.598 -1.214 -0.466 -VO3 O6 O O2 0.000 -5.039 -0.269 1.010 -VO3 V2 V V 0.000 -6.048 -0.997 -0.345 -VO3 O2 O O 0.000 -6.283 0.092 -1.472 -VO3 O4 O O -1.000 -5.163 -2.441 -1.063 -VO3 O3 O O2 0.000 -7.672 -1.544 0.326 -VO3 V1 V V 0.000 -8.617 -2.256 -1.083 -VO3 O0 O O 0.000 -7.818 -3.481 -1.690 -VO3 O1 O O -1.000 -8.846 -0.971 -2.380 -VO3 O30 O O -1.000 -10.262 -2.830 -0.491 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -VO3 O00 n/a V4 START -VO3 V4 O00 O8 . -VO3 O10 V4 . . -VO3 O11 V4 . . -VO3 O8 V4 V3 . -VO3 V3 O8 O6 . -VO3 O5 V3 . . -VO3 O7 V3 . . -VO3 O6 V3 V2 . -VO3 V2 O6 O3 . -VO3 O2 V2 . . -VO3 O4 V2 . . -VO3 O3 V2 V1 . -VO3 V1 O3 O30 . -VO3 O0 V1 . . -VO3 O1 V1 . . -VO3 O30 V1 . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +VO3 V1 V1 V V 0 1 N N N N N N 33.475 20.701 20.301 V1 VO3 1 +VO3 O0 O0 O O 0 1 N N N N N N 35.240 20.880 20.640 O0 VO3 2 +VO3 O1 O1 O O -1 1 N N N N N N 32.942 19.152 20.102 O1 VO3 3 +VO3 O30 O30 O O -1 1 N N N N N N 33.030 21.757 18.939 O30 VO3 4 +VO3 V2 V2 V V 0 1 N N N N N N 31.850 22.694 22.420 V2 VO3 5 +VO3 O2 O2 O O 0 1 N N N N N N 30.913 23.565 21.336 O2 VO3 6 +VO3 O3 O3 O O 0 1 N N N N N N 32.520 21.197 21.774 O3 VO3 7 +VO3 O4 O4 O O -1 1 N N N N N N 30.819 22.308 23.700 O4 VO3 8 +VO3 V3 V3 V V 0 1 N N N N N N 34.177 25.210 23.025 V3 VO3 9 +VO3 O5 O5 O O 0 1 N N N N N N 33.431 26.485 22.131 O5 VO3 10 +VO3 O6 O6 O O 0 1 N N N N N N 33.152 23.784 23.063 O6 VO3 11 +VO3 O7 O7 O O -1 1 N N N N N N 34.276 25.770 24.615 O7 VO3 12 +VO3 V4 V4 V V 0 1 N N N N N N 36.736 24.039 21.171 V4 VO3 13 +VO3 O8 O8 O O 0 1 N N N N N N 35.818 24.948 22.483 O8 VO3 14 +VO3 O10 O10 O O 0 1 N N N N N N 37.630 25.140 20.360 O10 VO3 15 +VO3 O11 O11 O O -1 1 N N N N N N 37.710 23.050 22.140 O11 VO3 16 +VO3 O00 O00 O O -1 1 N N N N N N 35.805 23.069 19.964 O00 VO3 17 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VO3 O0 V1 double 1.910 0.020 1.910 0.020 -VO3 O1 V1 single 1.910 0.020 1.910 0.020 -VO3 O30 V1 single 1.910 0.020 1.910 0.020 -VO3 V1 O3 single 2.004 0.020 2.004 0.020 -VO3 O2 V2 double 1.910 0.020 1.910 0.020 -VO3 O3 V2 single 2.004 0.020 2.004 0.020 -VO3 O4 V2 single 1.910 0.020 1.910 0.020 -VO3 V2 O6 single 2.004 0.020 2.004 0.020 -VO3 O5 V3 double 1.910 0.020 1.910 0.020 -VO3 O6 V3 single 2.004 0.020 2.004 0.020 -VO3 O7 V3 single 1.910 0.020 1.910 0.020 -VO3 V3 O8 single 2.004 0.020 2.004 0.020 -VO3 O8 V4 single 2.004 0.020 2.004 0.020 -VO3 O10 V4 double 1.910 0.020 1.910 0.020 -VO3 O11 V4 single 1.910 0.020 1.910 0.020 -VO3 V4 O00 single 1.910 0.020 1.910 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +VO3 V1 O0 DOUB N N 1 1.63 0.04 1.63 0.04 +VO3 V1 O1 SING N N 2 1.63 0.04 1.63 0.04 +VO3 V1 O30 SING N N 3 1.63 0.04 1.63 0.04 +VO3 V1 O3 SING N N 4 1.63 0.04 1.63 0.04 +VO3 V2 O2 DOUB N N 5 1.63 0.04 1.63 0.04 +VO3 V2 O3 SING N N 6 1.63 0.04 1.63 0.04 +VO3 V2 O4 SING N N 7 1.63 0.04 1.63 0.04 +VO3 V2 O6 SING N N 8 1.63 0.04 1.63 0.04 +VO3 V3 O5 DOUB N N 9 1.63 0.04 1.63 0.04 +VO3 V3 O6 SING N N 10 1.63 0.04 1.63 0.04 +VO3 V3 O7 SING N N 11 1.63 0.04 1.63 0.04 +VO3 V3 O8 SING N N 12 1.63 0.04 1.63 0.04 +VO3 V4 O8 SING N N 13 1.63 0.04 1.63 0.04 +VO3 V4 O10 DOUB N N 14 1.63 0.04 1.63 0.04 +VO3 V4 O11 SING N N 15 1.63 0.04 1.63 0.04 +VO3 V4 O00 SING N N 16 1.63 0.04 1.63 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +VO3 InChI InChI 1.03 InChI=1S/13O.4V/q;;;;;;;6*-1;;;; +VO3 InChIKey InChI 1.03 JXIADNYSXBZKBU-UHFFFAOYSA-N +VO3 SMILES_CANONICAL CACTVS 3.370 "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" +VO3 SMILES CACTVS 3.370 "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" +VO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[O-][V](=O)([O-])O[V](=O)([O-])O[V](=O)([O-])O[V](=O)([O-])[O-]" +VO3 SMILES "OpenEye OEToolkits" 1.7.2 "[O-][V](=O)([O-])O[V](=O)([O-])O[V](=O)([O-])O[V](=O)([O-])[O-]" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +VO3 'Create component' 2002-01-24 RCSB +VO3 'Modify descriptor' 2011-06-04 RCSB +VO3 'Modify descriptor' 2011-06-07 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +VO3 V1 V 4.299 0.000 1 +VO3 O0 O 3.000 0.750 2 +VO3 O1 O 3.549 -1.299 3 +VO3 O30 O 5.049 1.299 4 +VO3 V2 V 6.897 0.000 5 +VO3 O2 O 6.147 1.299 6 +VO3 O3 O 5.598 -0.750 7 +VO3 O4 O 7.647 -1.299 8 +VO3 V3 V 9.495 0.000 9 +VO3 O5 O 10.245 1.299 10 +VO3 O6 O 8.196 0.750 11 +VO3 O7 O 8.745 -1.299 12 +VO3 V4 V 12.093 0.000 13 +VO3 O8 O 10.794 -0.750 14 +VO3 O10 O 13.392 0.750 15 +VO3 O11 O 12.843 -1.299 16 +VO3 O00 O 11.343 1.299 17 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +VO3 V1 O0 DOUBLE NONE 1 +VO3 V1 O1 SINGLE NONE 2 +VO3 V1 O30 SINGLE NONE 3 +VO3 V1 O3 SINGLE NONE 4 +VO3 V2 O2 DOUBLE NONE 5 +VO3 V2 O3 SINGLE NONE 6 +VO3 V2 O4 SINGLE NONE 7 +VO3 V2 O6 SINGLE NONE 8 +VO3 V3 O5 DOUBLE NONE 9 +VO3 V3 O6 SINGLE NONE 10 +VO3 V3 O7 SINGLE NONE 11 +VO3 V3 O8 SINGLE NONE 12 +VO3 V4 O8 SINGLE NONE 13 +VO3 V4 O10 DOUBLE NONE 14 +VO3 V4 O11 SINGLE NONE 15 +VO3 V4 O00 SINGLE NONE 16 + +_pdbe_chem_comp_rdkit_properties.comp_id VO3 +_pdbe_chem_comp_rdkit_properties.exactmw 407.726 +_pdbe_chem_comp_rdkit_properties.amw 411.755 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 13 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 6 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 13 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumAtoms 17 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 105.983 +_pdbe_chem_comp_rdkit_properties.tpsa 234.330 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -7.824 +_pdbe_chem_comp_rdkit_properties.CrippenMR 6.001 +_pdbe_chem_comp_rdkit_properties.chi0v 12.683 +_pdbe_chem_comp_rdkit_properties.chi1v 12.044 +_pdbe_chem_comp_rdkit_properties.chi2v 10.200 +_pdbe_chem_comp_rdkit_properties.chi3v 10.200 +_pdbe_chem_comp_rdkit_properties.chi4v 8.336 +_pdbe_chem_comp_rdkit_properties.chi0n 7.096 +_pdbe_chem_comp_rdkit_properties.chi1n 2.921 +_pdbe_chem_comp_rdkit_properties.chi2n 0.600 +_pdbe_chem_comp_rdkit_properties.chi3n 0.600 +_pdbe_chem_comp_rdkit_properties.chi4n 0.397 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.178 +_pdbe_chem_comp_rdkit_properties.kappa1 18.178 +_pdbe_chem_comp_rdkit_properties.kappa2 5.662 +_pdbe_chem_comp_rdkit_properties.kappa3 10.759 +_pdbe_chem_comp_rdkit_properties.Phi 6.054 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +VO3 UniChem PDBe VO3 +VO3 UniChem ChEBI 46409 +VO3 UniChem PubChem 16019987 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +VO3 V1 -4.572 0.318 -0.618 ETKDGv3 1 +VO3 O0 -6.138 -0.447 -0.836 ETKDGv3 2 +VO3 O1 -3.871 0.885 -2.366 ETKDGv3 3 +VO3 O30 -4.769 1.888 0.551 ETKDGv3 4 +VO3 V2 -1.538 -0.269 -0.226 ETKDGv3 5 +VO3 O2 -1.089 -0.782 -1.845 ETKDGv3 6 +VO3 O3 -3.327 -0.962 0.208 ETKDGv3 7 +VO3 O4 -1.555 1.696 -0.139 ETKDGv3 8 +VO3 V3 1.509 -0.776 0.182 ETKDGv3 9 +VO3 O5 1.757 -2.122 -0.919 ETKDGv3 10 +VO3 O6 -0.235 -0.970 1.071 ETKDGv3 11 +VO3 O7 1.549 0.913 -0.826 ETKDGv3 12 +VO3 V4 4.457 0.113 0.656 ETKDGv3 13 +VO3 O8 2.934 -0.767 1.538 ETKDGv3 14 +VO3 O10 4.560 -0.422 -1.014 ETKDGv3 15 +VO3 O11 4.209 2.063 0.707 ETKDGv3 16 +VO3 O00 6.119 -0.359 1.597 ETKDGv3 17 loop_ _chem_comp_angle.comp_id @@ -94,60 +266,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VO3 O00 V4 O10 109.433 3.000 -VO3 O00 V4 O11 109.454 3.000 -VO3 O00 V4 O8 109.482 3.000 -VO3 O10 V4 O11 109.486 3.000 -VO3 O10 V4 O8 109.465 3.000 -VO3 O11 V4 O8 109.507 3.000 -VO3 V4 O8 V3 120.000 3.000 -VO3 O8 V3 O5 109.463 3.000 -VO3 O8 V3 O7 109.495 3.000 -VO3 O8 V3 O6 109.441 3.000 -VO3 O5 V3 O7 109.497 3.000 -VO3 O5 V3 O6 109.474 3.000 -VO3 O7 V3 O6 109.457 3.000 -VO3 V3 O6 V2 120.000 3.000 -VO3 O6 V2 O2 109.466 3.000 -VO3 O6 V2 O4 109.502 3.000 -VO3 O6 V2 O3 109.463 3.000 -VO3 O2 V2 O4 109.483 3.000 -VO3 O2 V2 O3 109.442 3.000 -VO3 O4 V2 O3 109.471 3.000 -VO3 V2 O3 V1 120.000 3.000 -VO3 O3 V1 O0 109.498 3.000 -VO3 O3 V1 O1 109.486 3.000 -VO3 O3 V1 O30 109.447 3.000 -VO3 O0 V1 O1 109.486 3.000 -VO3 O0 V1 O30 109.448 3.000 -VO3 O1 V1 O30 109.462 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -VO3 var_1 O00 V4 O8 V3 -59.965 20.000 1 -VO3 var_2 V4 O8 V3 O6 179.999 20.000 1 -VO3 var_3 O8 V3 O6 V2 179.990 20.000 1 -VO3 var_4 V3 O6 V2 O3 -179.989 20.000 1 -VO3 var_5 O6 V2 O3 V1 179.997 20.000 1 -VO3 var_6 V2 O3 V1 O30 179.997 20.000 1 +VO3 O1 V1 O30 109.435 2.647 +VO3 O1 V1 O0 109.435 2.647 +VO3 O1 V1 O3 109.435 2.647 +VO3 O30 V1 O0 109.435 2.647 +VO3 O30 V1 O3 109.435 2.647 +VO3 O0 V1 O3 109.435 2.647 +VO3 O2 V2 O3 109.435 2.647 +VO3 O2 V2 O4 109.435 2.647 +VO3 O2 V2 O6 109.435 2.647 +VO3 O3 V2 O4 109.435 2.647 +VO3 O3 V2 O6 109.435 2.647 +VO3 O4 V2 O6 109.435 2.647 +VO3 O6 V3 O8 109.435 2.647 +VO3 O6 V3 O5 109.435 2.647 +VO3 O6 V3 O7 109.435 2.647 +VO3 O8 V3 O5 109.435 2.647 +VO3 O8 V3 O7 109.435 2.647 +VO3 O5 V3 O7 109.435 2.647 +VO3 O10 V4 O00 109.435 2.647 +VO3 O10 V4 O8 109.435 2.647 +VO3 O10 V4 O11 109.435 2.647 +VO3 O00 V4 O8 109.435 2.647 +VO3 O00 V4 O11 109.435 2.647 +VO3 O8 V4 O11 109.435 2.647 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -VO3 chir_01 V1 O3 O0 O1 both -VO3 chir_02 V2 O6 O2 O4 both -VO3 chir_03 V3 O8 O5 O7 both -VO3 chir_04 V4 O00 O10 O11 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VO3 servalcat 0.4.62 'optimization tool' diff --git a/v/VO4.cif b/v/VO4.cif index 67c9f3b1e1..ad45a087a8 100644 --- a/v/VO4.cif +++ b/v/VO4.cif @@ -7,49 +7,214 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VO4 VO4 'VANADATE ION ' NON-POLYMER 5 5 . +VO4 VO4 vo4 NON-POLYMER 1 1 '.' data_comp_VO4 +_chem_comp.id VO4 +_chem_comp.name "VANADATE ION" +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAI +_chem_comp.formula "O4 V" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -3 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 114.939 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code VO4 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 3RNT +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -VO4 O4 O O -1.000 0.000 0.000 0.000 -VO4 V V V 0.000 -1.733 0.000 -0.386 -VO4 O1 O O 0.000 -2.129 -1.450 -1.332 -VO4 O2 O O -1.000 -2.129 1.450 -1.332 -VO4 O3 O O -1.000 -2.675 0.000 1.119 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -VO4 O4 n/a V START -VO4 V O4 O3 . -VO4 O1 V . . -VO4 O2 V . . -VO4 O3 V . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +VO4 V V V V 0 1 N N N N N N 19.689 13.619 1.453 V VO4 1 +VO4 O1 O1 O O 0 1 N N N N N N 20.427 13.467 -0.104 O1 VO4 2 +VO4 O2 O2 O O -1 1 N N N N N N 18.661 12.468 2.157 O2 VO4 3 +VO4 O3 O3 O O -1 1 N N N N N N 21.002 14.443 2.094 O3 VO4 4 +VO4 O4 O4 O O -1 1 N N N N N N 18.348 14.639 1.032 O4 VO4 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VO4 O1 V double 1.910 0.020 1.910 0.020 -VO4 O2 V single 1.910 0.020 1.910 0.020 -VO4 O3 V single 1.910 0.020 1.910 0.020 -VO4 V O4 single 1.910 0.020 1.910 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +VO4 V O1 DOUB N N 1 1.63 0.04 1.63 0.04 +VO4 V O2 SING N N 2 1.63 0.04 1.63 0.04 +VO4 V O3 SING N N 3 1.63 0.04 1.63 0.04 +VO4 V O4 SING N N 4 1.63 0.04 1.63 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +VO4 SMILES ACDLabs 10.04 "[O-][V]([O-])([O-])=O" +VO4 SMILES_CANONICAL CACTVS 3.341 "[O-][V]([O-])([O-])=O" +VO4 SMILES CACTVS 3.341 "[O-][V]([O-])([O-])=O" +VO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][V](=O)([O-])[O-]" +VO4 SMILES "OpenEye OEToolkits" 1.5.0 "[O-][V](=O)([O-])[O-]" +VO4 InChI InChI 1.03 InChI=1S/4O.V/q;3*-1; +VO4 InChIKey InChI 1.03 LSGOVYNHVSXFFJ-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +VO4 "SYSTEMATIC NAME" ACDLabs 10.04 trioxido(oxo)vanadium +VO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trioxido-oxo-vanadium + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +VO4 'Create component' 1999-07-08 RCSB +VO4 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +VO4 V V 4.299 0.000 1 +VO4 O1 O 5.598 0.750 2 +VO4 O2 O 3.000 -0.750 3 +VO4 O3 O 3.549 1.299 4 +VO4 O4 O 5.049 -1.299 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +VO4 V O1 DOUBLE NONE 1 +VO4 V O2 SINGLE NONE 2 +VO4 V O3 SINGLE NONE 3 +VO4 V O4 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id VO4 +_pdbe_chem_comp_rdkit_properties.exactmw 113.928 +_pdbe_chem_comp_rdkit_properties.amw 114.938 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 31.633 +_pdbe_chem_comp_rdkit_properties.tpsa 86.250 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -3.688 +_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 +_pdbe_chem_comp_rdkit_properties.chi0v 3.477 +_pdbe_chem_comp_rdkit_properties.chi1v 3.011 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.080 +_pdbe_chem_comp_rdkit_properties.chi1n 0.730 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.264 +_pdbe_chem_comp_rdkit_properties.kappa1 5.264 +_pdbe_chem_comp_rdkit_properties.kappa2 1.158 +_pdbe_chem_comp_rdkit_properties.kappa3 312.750 +_pdbe_chem_comp_rdkit_properties.Phi 1.219 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +VO4 UniChem PDBe VO4 +VO4 UniChem ChEBI 46442 +VO4 UniChem 'PubChem TPHARMA' 15170546 +VO4 UniChem PubChem 61672 +VO4 UniChem BRENDA 1328 +VO4 UniChem BRENDA 136055 +VO4 UniChem BRENDA 233 +VO4 UniChem BRENDA 4578 +VO4 UniChem BRENDA 8367 +VO4 UniChem BindingDb 50391109 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +VO4 V 0.001 -0.003 0.042 ETKDGv3 1 +VO4 O1 0.030 -0.124 1.794 ETKDGv3 2 +VO4 O2 -1.509 -1.049 -0.662 ETKDGv3 3 +VO4 O3 -0.207 1.882 -0.481 ETKDGv3 4 +VO4 O4 1.685 -0.705 -0.693 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +223,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VO4 O4 V O1 109.463 3.000 -VO4 O4 V O2 109.463 3.000 -VO4 O4 V O3 109.487 3.000 -VO4 O1 V O2 109.487 3.000 -VO4 O1 V O3 109.463 3.000 -VO4 O2 V O3 109.463 3.000 +VO4 O1 V O2 109.435 2.647 +VO4 O1 V O3 109.435 2.647 +VO4 O1 V O4 109.435 2.647 +VO4 O2 V O3 109.435 2.647 +VO4 O2 V O4 109.435 2.647 +VO4 O3 V O4 109.435 2.647 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -VO4 chir_01 V O4 O1 O2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VO4 servalcat 0.4.62 'optimization tool' diff --git a/v/VOV.cif b/v/VOV.cif new file mode 100644 index 0000000000..e602420b14 --- /dev/null +++ b/v/VOV.cif @@ -0,0 +1,626 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VOV VOV "harderoheme (III)" NON-POLYMER 76 45 . + +data_comp_VOV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VOV FE FE FE FE 2.00 -17.764 17.469 125.692 +VOV C06 C06 C C1 0 -20.614 18.771 124.646 +VOV C07 C07 C CR5 0 -19.517 19.084 123.829 +VOV C08 C08 C CR5 0 -19.474 19.875 122.704 +VOV C09 C09 C CR5 0 -18.176 19.912 122.278 +VOV C10 C10 C CR5 0 -17.434 19.169 123.175 +VOV C11 C11 C CH3 0 -20.631 20.571 122.035 +VOV C12 C12 C CH2 0 -17.647 20.644 121.069 +VOV C13 C13 C CH2 0 -17.233 22.092 121.318 +VOV C14 C14 C C 0 -15.955 22.268 122.133 +VOV C17 C17 C C1 0 -16.063 18.888 123.142 +VOV C18 C18 C CR5 0 -15.395 17.847 123.795 +VOV C19 C19 C CR5 0 -14.244 17.196 123.422 +VOV C20 C20 C CR5 0 -14.012 16.221 124.352 +VOV C21 C21 C CR5 0 -15.043 16.275 125.267 +VOV C22 C22 C CH3 0 -13.387 17.494 122.219 +VOV C23 C23 C CH2 0 -12.852 15.259 124.380 +VOV C24 C24 C CH2 0 -11.659 15.751 125.195 +VOV C25 C25 C C 0 -10.377 14.952 124.985 +VOV C28 C28 C C1 0 -15.222 15.509 126.423 +VOV C29 C29 C CR5 0 -16.014 15.840 127.526 +VOV C30 C30 C CR5 0 -15.809 15.521 128.853 +VOV C31 C31 C CR5 0 -16.822 16.099 129.568 +VOV C32 C32 C CR5 0 -17.599 16.799 128.677 +VOV C33 C33 C CH3 0 -17.021 16.004 131.059 +VOV C34 C34 C CH2 0 -14.691 14.669 129.398 +VOV C35 C35 C CH2 0 -15.008 13.179 129.507 +VOV C36 C36 C C 0 -14.780 12.378 128.228 +VOV C39 C39 C C1 0 -18.767 17.534 128.915 +VOV C40 C40 C CR5 0 -19.727 17.921 127.973 +VOV C41 C41 C CR5 0 -21.093 18.080 128.169 +VOV C42 C42 C CR5 0 -21.675 18.401 126.924 +VOV C43 C43 C CR5 0 -20.614 18.442 126.020 +VOV C44 C44 C CH3 0 -21.847 17.902 129.460 +VOV C45 C45 C C1 0 -23.114 18.702 126.727 +VOV C46 C46 C C2 0 -23.895 18.564 125.684 +VOV N02 N02 N NRD5 -1 -18.260 18.664 124.127 +VOV N03 N03 N NRD5 0 -15.894 17.272 124.919 +VOV N04 N04 N NRD5 -1 -17.097 16.646 127.424 +VOV N05 N05 N NRD5 0 -19.425 18.117 126.666 +VOV O15 O15 O OC -1 -14.862 22.122 121.547 +VOV O16 O16 O O 0 -16.066 22.550 123.345 +VOV O26 O26 O OC -1 -10.169 13.971 125.730 +VOV O27 O27 O O 0 -9.600 15.318 124.078 +VOV O37 O37 O O 0 -15.773 12.099 127.524 +VOV O38 O38 O OC -1 -13.609 12.042 127.950 +VOV H061 H061 H H 0 -21.467 18.914 124.266 +VOV H112 H112 H H 0 -21.473 20.232 122.377 +VOV H111 H111 H H 0 -20.601 20.413 121.077 +VOV H113 H113 H H 0 -20.578 21.526 122.204 +VOV H122 H122 H H 0 -16.872 20.158 120.713 +VOV H121 H121 H H 0 -18.322 20.630 120.355 +VOV H132 H132 H H 0 -17.968 22.554 121.785 +VOV H131 H131 H H 0 -17.112 22.538 120.449 +VOV H171 H171 H H 0 -15.555 19.377 122.511 +VOV H222 H222 H H 0 -12.449 17.380 122.443 +VOV H223 H223 H H 0 -13.527 18.408 121.927 +VOV H221 H221 H H 0 -13.619 16.889 121.496 +VOV H232 H232 H H 0 -12.552 15.072 123.464 +VOV H231 H231 H H 0 -13.151 14.400 124.751 +VOV H242 H242 H H 0 -11.895 15.721 126.151 +VOV H241 H241 H H 0 -11.484 16.692 124.963 +VOV H281 H281 H H 0 -14.646 14.766 126.533 +VOV H331 H331 H H 0 -16.776 15.118 131.371 +VOV H332 H332 H H 0 -17.952 16.164 131.281 +VOV H333 H333 H H 0 -16.468 16.666 131.503 +VOV H341 H341 H H 0 -14.431 14.998 130.286 +VOV H342 H342 H H 0 -13.897 14.776 128.829 +VOV H352 H352 H H 0 -15.949 13.075 129.777 +VOV H351 H351 H H 0 -14.452 12.791 130.221 +VOV H391 H391 H H 0 -19.000 17.670 129.822 +VOV H441 H441 H H 0 -21.347 17.327 130.061 +VOV H442 H442 H H 0 -22.710 17.495 129.285 +VOV H443 H443 H H 0 -21.980 18.767 129.880 +VOV H451 H451 H H 0 -23.588 18.961 127.502 +VOV H462 H462 H H 0 -24.806 18.797 125.745 +VOV H461 H461 H H 0 -23.546 18.244 124.869 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VOV C06 C(C[5a]C[5a]N[5a])2(H) +VOV C07 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C08 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VOV C09 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VOV C10 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C11 C(C[5a]C[5a]2)(H)3 +VOV C12 C(C[5a]C[5a]2)(CCHH)(H)2 +VOV C13 C(CC[5a]HH)(COO)(H)2 +VOV C14 C(CCHH)(O)2 +VOV C17 C(C[5a]C[5a]N[5a])2(H) +VOV C18 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C19 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VOV C20 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VOV C21 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C22 C(C[5a]C[5a]2)(H)3 +VOV C23 C(C[5a]C[5a]2)(CCHH)(H)2 +VOV C24 C(CC[5a]HH)(COO)(H)2 +VOV C25 C(CCHH)(O)2 +VOV C28 C(C[5a]C[5a]N[5a])2(H) +VOV C29 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C30 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +VOV C31 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VOV C32 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C33 C(C[5a]C[5a]2)(H)3 +VOV C34 C(C[5a]C[5a]2)(CCHH)(H)2 +VOV C35 C(CC[5a]HH)(COO)(H)2 +VOV C36 C(CCHH)(O)2 +VOV C39 C(C[5a]C[5a]N[5a])2(H) +VOV C40 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +VOV C41 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +VOV C42 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +VOV C43 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +VOV C44 C(C[5a]C[5a]2)(H)3 +VOV C45 C(C[5a]C[5a]2)(CHH)(H) +VOV C46 C(CC[5a]H)(H)2 +VOV N02 N[5a](C[5a]C[5a]C)2{2|C<4>} +VOV N03 N[5a](C[5a]C[5a]C)2{2|C<4>} +VOV N04 N[5a](C[5a]C[5a]C)2{2|C<4>} +VOV N05 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +VOV O15 O(CCO) +VOV O16 O(CCO) +VOV O26 O(CCO) +VOV O27 O(CCO) +VOV O37 O(CCO) +VOV O38 O(CCO) +VOV H061 H(CC[5a]2) +VOV H112 H(CC[5a]HH) +VOV H111 H(CC[5a]HH) +VOV H113 H(CC[5a]HH) +VOV H122 H(CC[5a]CH) +VOV H121 H(CC[5a]CH) +VOV H132 H(CCCH) +VOV H131 H(CCCH) +VOV H171 H(CC[5a]2) +VOV H222 H(CC[5a]HH) +VOV H223 H(CC[5a]HH) +VOV H221 H(CC[5a]HH) +VOV H232 H(CC[5a]CH) +VOV H231 H(CC[5a]CH) +VOV H242 H(CCCH) +VOV H241 H(CCCH) +VOV H281 H(CC[5a]2) +VOV H331 H(CC[5a]HH) +VOV H332 H(CC[5a]HH) +VOV H333 H(CC[5a]HH) +VOV H341 H(CC[5a]CH) +VOV H342 H(CC[5a]CH) +VOV H352 H(CCCH) +VOV H351 H(CCCH) +VOV H391 H(CC[5a]2) +VOV H441 H(CC[5a]HH) +VOV H442 H(CC[5a]HH) +VOV H443 H(CC[5a]HH) +VOV H451 H(CC[5a]C) +VOV H462 H(CCH) +VOV H461 H(CCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VOV N02 FE SING n 1.9 0.06 1.9 0.06 +VOV N03 FE SING n 1.9 0.06 1.9 0.06 +VOV FE N05 SING n 1.9 0.06 1.9 0.06 +VOV FE N04 SING n 1.9 0.06 1.9 0.06 +VOV C12 C13 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C09 C12 SINGLE n 1.502 0.0100 1.502 0.0100 +VOV C13 C14 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C14 O16 DOUBLE n 1.249 0.0161 1.249 0.0161 +VOV C14 O15 SINGLE n 1.249 0.0161 1.249 0.0161 +VOV C19 C22 SINGLE n 1.501 0.0106 1.501 0.0106 +VOV C08 C11 SINGLE n 1.501 0.0106 1.501 0.0106 +VOV C08 C09 DOUBLE y 1.361 0.0149 1.361 0.0149 +VOV C09 C10 SINGLE y 1.374 0.0147 1.374 0.0147 +VOV C07 C08 SINGLE y 1.361 0.0165 1.361 0.0165 +VOV C10 C17 DOUBLE n 1.393 0.0200 1.393 0.0200 +VOV C17 C18 SINGLE n 1.393 0.0200 1.393 0.0200 +VOV C10 N02 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C18 C19 SINGLE y 1.361 0.0165 1.361 0.0165 +VOV C19 C20 DOUBLE y 1.361 0.0149 1.361 0.0149 +VOV C18 N03 DOUBLE y 1.350 0.0200 1.350 0.0200 +VOV C07 N02 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C06 C07 DOUBLE n 1.393 0.0200 1.393 0.0200 +VOV C20 C23 SINGLE n 1.502 0.0100 1.502 0.0100 +VOV C20 C21 SINGLE y 1.374 0.0147 1.374 0.0147 +VOV C23 C24 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C25 O27 DOUBLE n 1.249 0.0161 1.249 0.0161 +VOV C21 N03 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C24 C25 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C06 C43 SINGLE n 1.407 0.0200 1.407 0.0200 +VOV C25 O26 SINGLE n 1.249 0.0161 1.249 0.0161 +VOV C21 C28 DOUBLE n 1.393 0.0200 1.393 0.0200 +VOV C43 N05 DOUBLE y 1.388 0.0142 1.388 0.0142 +VOV C42 C43 SINGLE y 1.388 0.0111 1.388 0.0111 +VOV C45 C46 DOUBLE n 1.306 0.0200 1.306 0.0200 +VOV C28 C29 SINGLE n 1.393 0.0200 1.393 0.0200 +VOV C40 N05 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C42 C45 SINGLE n 1.456 0.0200 1.456 0.0200 +VOV C41 C42 DOUBLE y 1.401 0.0200 1.401 0.0200 +VOV C29 N04 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C32 N04 SINGLE y 1.350 0.0200 1.350 0.0200 +VOV C29 C30 DOUBLE y 1.374 0.0147 1.374 0.0147 +VOV C40 C41 SINGLE y 1.379 0.0175 1.379 0.0175 +VOV C39 C40 DOUBLE n 1.393 0.0200 1.393 0.0200 +VOV C41 C44 SINGLE n 1.500 0.0100 1.500 0.0100 +VOV C32 C39 SINGLE n 1.393 0.0200 1.393 0.0200 +VOV C31 C32 DOUBLE y 1.361 0.0165 1.361 0.0165 +VOV C30 C34 SINGLE n 1.502 0.0100 1.502 0.0100 +VOV C30 C31 SINGLE y 1.361 0.0149 1.361 0.0149 +VOV C36 O37 DOUBLE n 1.249 0.0161 1.249 0.0161 +VOV C34 C35 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C36 O38 SINGLE n 1.249 0.0161 1.249 0.0161 +VOV C35 C36 SINGLE n 1.526 0.0100 1.526 0.0100 +VOV C31 C33 SINGLE n 1.501 0.0106 1.501 0.0106 +VOV C06 H061 SINGLE n 1.085 0.0150 0.948 0.0107 +VOV C11 H112 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C11 H111 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C11 H113 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C12 H122 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C12 H121 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C13 H132 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C13 H131 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C17 H171 SINGLE n 1.085 0.0150 0.948 0.0107 +VOV C22 H222 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C22 H223 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C22 H221 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C23 H232 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C23 H231 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C24 H242 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C24 H241 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C28 H281 SINGLE n 1.085 0.0150 0.948 0.0107 +VOV C33 H331 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C33 H332 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C33 H333 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C34 H341 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C34 H342 SINGLE n 1.092 0.0100 0.983 0.0149 +VOV C35 H352 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C35 H351 SINGLE n 1.092 0.0100 0.985 0.0125 +VOV C39 H391 SINGLE n 1.085 0.0150 0.948 0.0107 +VOV C44 H441 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C44 H442 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C44 H443 SINGLE n 1.092 0.0100 0.971 0.0135 +VOV C45 H451 SINGLE n 1.085 0.0150 0.945 0.0100 +VOV C46 H462 SINGLE n 1.085 0.0150 0.943 0.0100 +VOV C46 H461 SINGLE n 1.085 0.0150 0.943 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VOV C07 C06 C43 124.237 3.00 +VOV C07 C06 H061 117.882 3.00 +VOV C43 C06 H061 117.882 3.00 +VOV C08 C07 N02 108.743 1.50 +VOV C08 C07 C06 128.506 3.00 +VOV N02 C07 C06 122.751 3.00 +VOV C11 C08 C09 124.744 3.00 +VOV C11 C08 C07 126.624 1.50 +VOV C09 C08 C07 108.632 3.00 +VOV C12 C09 C08 125.990 1.50 +VOV C12 C09 C10 125.377 3.00 +VOV C08 C09 C10 108.632 3.00 +VOV C09 C10 C17 128.506 3.00 +VOV C09 C10 N02 108.743 1.50 +VOV C17 C10 N02 122.751 3.00 +VOV C08 C11 H112 109.572 1.50 +VOV C08 C11 H111 109.572 1.50 +VOV C08 C11 H113 109.572 1.50 +VOV H112 C11 H111 109.322 1.87 +VOV H112 C11 H113 109.322 1.87 +VOV H111 C11 H113 109.322 1.87 +VOV C13 C12 C09 113.932 3.00 +VOV C13 C12 H122 108.631 1.50 +VOV C13 C12 H121 108.631 1.50 +VOV C09 C12 H122 109.001 1.50 +VOV C09 C12 H121 109.001 1.50 +VOV H122 C12 H121 107.419 2.31 +VOV C12 C13 C14 114.716 3.00 +VOV C12 C13 H132 108.790 1.50 +VOV C12 C13 H131 108.790 1.50 +VOV C14 C13 H132 108.586 1.50 +VOV C14 C13 H131 108.586 1.50 +VOV H132 C13 H131 107.505 1.50 +VOV C13 C14 O16 117.968 3.00 +VOV C13 C14 O15 117.968 3.00 +VOV O16 C14 O15 124.063 1.82 +VOV C10 C17 C18 124.237 3.00 +VOV C10 C17 H171 117.882 3.00 +VOV C18 C17 H171 117.882 3.00 +VOV C17 C18 C19 128.506 3.00 +VOV C17 C18 N03 122.751 3.00 +VOV C19 C18 N03 108.743 1.50 +VOV C22 C19 C18 126.624 1.50 +VOV C22 C19 C20 124.744 3.00 +VOV C18 C19 C20 108.632 3.00 +VOV C19 C20 C23 125.990 1.50 +VOV C19 C20 C21 108.632 3.00 +VOV C23 C20 C21 125.377 3.00 +VOV C20 C21 N03 108.743 1.50 +VOV C20 C21 C28 128.506 3.00 +VOV N03 C21 C28 122.751 3.00 +VOV C19 C22 H222 109.572 1.50 +VOV C19 C22 H223 109.572 1.50 +VOV C19 C22 H221 109.572 1.50 +VOV H222 C22 H223 109.322 1.87 +VOV H222 C22 H221 109.322 1.87 +VOV H223 C22 H221 109.322 1.87 +VOV C20 C23 C24 113.932 3.00 +VOV C20 C23 H232 109.001 1.50 +VOV C20 C23 H231 109.001 1.50 +VOV C24 C23 H232 108.631 1.50 +VOV C24 C23 H231 108.631 1.50 +VOV H232 C23 H231 107.419 2.31 +VOV C23 C24 C25 114.716 3.00 +VOV C23 C24 H242 108.790 1.50 +VOV C23 C24 H241 108.790 1.50 +VOV C25 C24 H242 108.586 1.50 +VOV C25 C24 H241 108.586 1.50 +VOV H242 C24 H241 107.505 1.50 +VOV O27 C25 C24 117.968 3.00 +VOV O27 C25 O26 124.063 1.82 +VOV C24 C25 O26 117.968 3.00 +VOV C21 C28 C29 124.237 3.00 +VOV C21 C28 H281 117.882 3.00 +VOV C29 C28 H281 117.882 3.00 +VOV C28 C29 N04 122.751 3.00 +VOV C28 C29 C30 128.506 3.00 +VOV N04 C29 C30 108.743 1.50 +VOV C29 C30 C34 125.377 3.00 +VOV C29 C30 C31 108.632 3.00 +VOV C34 C30 C31 125.990 1.50 +VOV C32 C31 C30 108.632 3.00 +VOV C32 C31 C33 126.624 1.50 +VOV C30 C31 C33 124.744 3.00 +VOV N04 C32 C39 122.751 3.00 +VOV N04 C32 C31 108.743 1.50 +VOV C39 C32 C31 128.506 3.00 +VOV C31 C33 H331 109.572 1.50 +VOV C31 C33 H332 109.572 1.50 +VOV C31 C33 H333 109.572 1.50 +VOV H331 C33 H332 109.322 1.87 +VOV H331 C33 H333 109.322 1.87 +VOV H332 C33 H333 109.322 1.87 +VOV C30 C34 C35 113.932 3.00 +VOV C30 C34 H341 109.001 1.50 +VOV C30 C34 H342 109.001 1.50 +VOV C35 C34 H341 108.631 1.50 +VOV C35 C34 H342 108.631 1.50 +VOV H341 C34 H342 107.419 2.31 +VOV C34 C35 C36 114.716 3.00 +VOV C34 C35 H352 108.790 1.50 +VOV C34 C35 H351 108.790 1.50 +VOV C36 C35 H352 108.586 1.50 +VOV C36 C35 H351 108.586 1.50 +VOV H352 C35 H351 107.505 1.50 +VOV O37 C36 O38 124.063 1.82 +VOV O37 C36 C35 117.968 3.00 +VOV O38 C36 C35 117.968 3.00 +VOV C40 C39 C32 124.237 3.00 +VOV C40 C39 H391 117.882 3.00 +VOV C32 C39 H391 117.882 3.00 +VOV N05 C40 C41 109.291 1.50 +VOV N05 C40 C39 122.477 3.00 +VOV C41 C40 C39 128.232 3.00 +VOV C42 C41 C40 108.186 3.00 +VOV C42 C41 C44 125.036 3.00 +VOV C40 C41 C44 126.778 1.50 +VOV C43 C42 C45 126.798 3.00 +VOV C43 C42 C41 107.432 3.00 +VOV C45 C42 C41 125.770 3.00 +VOV C06 C43 N05 121.757 3.00 +VOV C06 C43 C42 128.949 3.00 +VOV N05 C43 C42 109.294 2.29 +VOV C41 C44 H441 109.572 1.50 +VOV C41 C44 H442 109.572 1.50 +VOV C41 C44 H443 109.572 1.50 +VOV H441 C44 H442 109.322 1.87 +VOV H441 C44 H443 109.322 1.87 +VOV H442 C44 H443 109.322 1.87 +VOV C46 C45 C42 127.109 3.00 +VOV C46 C45 H451 116.872 2.59 +VOV C42 C45 H451 116.019 1.61 +VOV C45 C46 H462 119.970 1.50 +VOV C45 C46 H461 119.970 1.50 +VOV H462 C46 H461 120.061 1.50 +VOV C10 N02 C07 105.249 3.00 +VOV C18 N03 C21 105.249 3.00 +VOV C29 N04 C32 105.249 3.00 +VOV C43 N05 C40 105.796 3.00 +VOV N03 FE N04 90.000 6.000 +VOV N03 FE N02 90.000 6.000 +VOV N03 FE N05 180.000 6.000 +VOV N04 FE N02 180.000 6.000 +VOV N04 FE N05 90.000 6.000 +VOV N02 FE N05 90.000 6.000 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VOV sp2_sp2_65 C43 C06 C07 C08 180.000 5.0 2 +VOV sp2_sp2_68 H061 C06 C07 N02 180.000 5.0 2 +VOV sp2_sp2_69 C07 C06 C43 C42 180.000 5.0 2 +VOV sp2_sp2_72 H061 C06 C43 N05 180.000 5.0 2 +VOV const_15 N03 C18 C19 C20 0.000 0.0 1 +VOV const_18 C17 C18 C19 C22 0.000 0.0 1 +VOV const_61 C19 C18 N03 C21 0.000 0.0 1 +VOV const_19 C18 C19 C20 C21 0.000 0.0 1 +VOV const_22 C22 C19 C20 C23 0.000 0.0 1 +VOV sp2_sp3_13 C18 C19 C22 H222 150.000 20.0 6 +VOV const_23 C19 C20 C21 N03 0.000 0.0 1 +VOV const_26 C23 C20 C21 C28 0.000 0.0 1 +VOV sp2_sp3_26 C19 C20 C23 C24 -90.000 20.0 6 +VOV sp2_sp2_73 C20 C21 C28 C29 180.000 5.0 2 +VOV sp2_sp2_76 N03 C21 C28 H281 180.000 5.0 2 +VOV const_27 C20 C21 N03 C18 0.000 0.0 1 +VOV sp3_sp3_10 C20 C23 C24 C25 180.000 10.0 3 +VOV sp2_sp3_32 O27 C25 C24 C23 120.000 20.0 6 +VOV sp2_sp2_81 C21 C28 C29 C30 180.000 5.0 2 +VOV sp2_sp2_84 H281 C28 C29 N04 180.000 5.0 2 +VOV const_89 N04 C29 C30 C31 0.000 0.0 1 +VOV const_92 C28 C29 C30 C34 0.000 0.0 1 +VOV const_29 C30 C29 N04 C32 0.000 0.0 1 +VOV const_sp2_sp2_1 N02 C07 C08 C09 0.000 0.0 1 +VOV const_sp2_sp2_4 C06 C07 C08 C11 0.000 0.0 1 +VOV const_63 C08 C07 N02 C10 0.000 0.0 1 +VOV const_37 C29 C30 C31 C32 0.000 0.0 1 +VOV const_40 C34 C30 C31 C33 0.000 0.0 1 +VOV sp2_sp3_44 C29 C30 C34 C35 -90.000 20.0 6 +VOV const_33 C30 C31 C32 N04 0.000 0.0 1 +VOV const_36 C33 C31 C32 C39 0.000 0.0 1 +VOV sp2_sp3_55 C32 C31 C33 H331 150.000 20.0 6 +VOV sp2_sp2_101 C31 C32 C39 C40 180.000 5.0 2 +VOV sp2_sp2_104 N04 C32 C39 H391 180.000 5.0 2 +VOV const_31 C31 C32 N04 C29 0.000 0.0 1 +VOV sp3_sp3_19 C30 C34 C35 C36 180.000 10.0 3 +VOV sp2_sp3_50 O37 C36 C35 C34 120.000 20.0 6 +VOV sp2_sp2_97 C32 C39 C40 C41 180.000 5.0 2 +VOV sp2_sp2_100 H391 C39 C40 N05 180.000 5.0 2 +VOV const_93 N05 C40 C41 C42 0.000 0.0 1 +VOV const_96 C39 C40 C41 C44 0.000 0.0 1 +VOV const_41 C41 C40 N05 C43 0.000 0.0 1 +VOV const_49 C40 C41 C42 C43 0.000 0.0 1 +VOV const_52 C44 C41 C42 C45 0.000 0.0 1 +VOV sp2_sp3_37 C42 C41 C44 H441 150.000 20.0 6 +VOV const_sp2_sp2_5 C07 C08 C09 C10 0.000 0.0 1 +VOV const_sp2_sp2_8 C11 C08 C09 C12 0.000 0.0 1 +VOV sp2_sp3_19 C09 C08 C11 H112 150.000 20.0 6 +VOV const_45 C41 C42 C43 N05 0.000 0.0 1 +VOV const_48 C45 C42 C43 C06 0.000 0.0 1 +VOV sp2_sp2_85 C43 C42 C45 C46 180.000 5.0 2 +VOV sp2_sp2_88 C41 C42 C45 H451 180.000 5.0 2 +VOV const_43 C42 C43 N05 C40 0.000 0.0 1 +VOV sp2_sp2_77 C42 C45 C46 H462 180.000 5.0 2 +VOV sp2_sp2_80 H451 C45 C46 H461 180.000 5.0 2 +VOV const_sp2_sp2_9 C08 C09 C10 N02 0.000 0.0 1 +VOV const_12 C12 C09 C10 C17 0.000 0.0 1 +VOV sp2_sp3_2 C08 C09 C12 C13 -90.000 20.0 6 +VOV const_13 C09 C10 N02 C07 0.000 0.0 1 +VOV sp2_sp2_53 C09 C10 C17 C18 180.000 5.0 2 +VOV sp2_sp2_56 N02 C10 C17 H171 180.000 5.0 2 +VOV sp3_sp3_1 C09 C12 C13 C14 180.000 10.0 3 +VOV sp2_sp3_8 O16 C14 C13 C12 120.000 20.0 6 +VOV sp2_sp2_57 C10 C17 C18 C19 180.000 5.0 2 +VOV sp2_sp2_60 H171 C17 C18 N03 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VOV plan-1 C17 0.020 +VOV plan-1 C18 0.020 +VOV plan-1 C19 0.020 +VOV plan-1 C20 0.020 +VOV plan-1 C21 0.020 +VOV plan-1 C22 0.020 +VOV plan-1 C23 0.020 +VOV plan-1 C28 0.020 +VOV plan-1 N03 0.020 +VOV plan-2 C28 0.020 +VOV plan-2 C29 0.020 +VOV plan-2 C30 0.020 +VOV plan-2 C31 0.020 +VOV plan-2 C32 0.020 +VOV plan-2 C33 0.020 +VOV plan-2 C34 0.020 +VOV plan-2 C39 0.020 +VOV plan-2 N04 0.020 +VOV plan-3 C06 0.020 +VOV plan-3 C07 0.020 +VOV plan-3 C08 0.020 +VOV plan-3 C09 0.020 +VOV plan-3 C10 0.020 +VOV plan-3 C11 0.020 +VOV plan-3 C12 0.020 +VOV plan-3 C17 0.020 +VOV plan-3 N02 0.020 +VOV plan-4 C06 0.020 +VOV plan-4 C39 0.020 +VOV plan-4 C40 0.020 +VOV plan-4 C41 0.020 +VOV plan-4 C42 0.020 +VOV plan-4 C43 0.020 +VOV plan-4 C44 0.020 +VOV plan-4 C45 0.020 +VOV plan-4 N05 0.020 +VOV plan-5 C06 0.020 +VOV plan-5 C07 0.020 +VOV plan-5 C43 0.020 +VOV plan-5 H061 0.020 +VOV plan-6 C13 0.020 +VOV plan-6 C14 0.020 +VOV plan-6 O15 0.020 +VOV plan-6 O16 0.020 +VOV plan-7 C10 0.020 +VOV plan-7 C17 0.020 +VOV plan-7 C18 0.020 +VOV plan-7 H171 0.020 +VOV plan-8 C24 0.020 +VOV plan-8 C25 0.020 +VOV plan-8 O26 0.020 +VOV plan-8 O27 0.020 +VOV plan-9 C21 0.020 +VOV plan-9 C28 0.020 +VOV plan-9 C29 0.020 +VOV plan-9 H281 0.020 +VOV plan-10 C35 0.020 +VOV plan-10 C36 0.020 +VOV plan-10 O37 0.020 +VOV plan-10 O38 0.020 +VOV plan-11 C32 0.020 +VOV plan-11 C39 0.020 +VOV plan-11 C40 0.020 +VOV plan-11 H391 0.020 +VOV plan-12 C42 0.020 +VOV plan-12 C45 0.020 +VOV plan-12 C46 0.020 +VOV plan-12 H451 0.020 +VOV plan-13 C45 0.020 +VOV plan-13 C46 0.020 +VOV plan-13 H461 0.020 +VOV plan-13 H462 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VOV ring-1 C18 YES +VOV ring-1 C19 YES +VOV ring-1 C20 YES +VOV ring-1 C21 YES +VOV ring-1 N03 YES +VOV ring-2 C29 YES +VOV ring-2 C30 YES +VOV ring-2 C31 YES +VOV ring-2 C32 YES +VOV ring-2 N04 YES +VOV ring-3 C07 YES +VOV ring-3 C08 YES +VOV ring-3 C09 YES +VOV ring-3 C10 YES +VOV ring-3 N02 YES +VOV ring-4 C40 YES +VOV ring-4 C41 YES +VOV ring-4 C42 YES +VOV ring-4 C43 YES +VOV ring-4 N05 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VOV acedrg 289 "dictionary generator" +VOV acedrg_database 12 "data source" +VOV rdkit 2019.09.1 "Chemoinformatics tool" +VOV servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VOV servalcat 0.4.62 'optimization tool' diff --git a/v/VPC.cif b/v/VPC.cif new file mode 100644 index 0000000000..66cfdca5b3 --- /dev/null +++ b/v/VPC.cif @@ -0,0 +1,586 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VPC VPC "Phthalocyanine containing GA" NON-POLYMER 56 40 . + +data_comp_VPC + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VPC GA GA GA GA 2.00 65.107 -55.164 -8.712 +VPC C24 C24 C CR16 0 68.985 -51.192 -9.110 +VPC C23 C23 C CR16 0 70.329 -51.197 -9.421 +VPC C22 C22 C CR16 0 71.001 -52.382 -9.726 +VPC C21 C21 C CR16 0 70.349 -53.597 -9.729 +VPC C5 C5 C CR56 0 68.994 -53.597 -9.416 +VPC C6 C6 C CR56 0 68.324 -52.415 -9.112 +VPC C7 C7 C CR5 0 66.962 -52.796 -8.847 +VPC N3 N3 N N 0 65.979 -51.908 -8.508 +VPC C4 C4 C CR5 0 64.674 -52.221 -8.246 +VPC N1 N1 N NRD5 0 64.130 -53.441 -8.268 +VPC C1 C1 C CR56 0 63.674 -51.245 -7.901 +VPC C25 C25 C CR16 0 63.710 -49.864 -7.743 +VPC C26 C26 C CR16 0 62.532 -49.234 -7.398 +VPC C27 C27 C CR16 0 61.350 -49.953 -7.214 +VPC C28 C28 C CR16 0 61.310 -51.323 -7.368 +VPC C2 C2 C CR56 0 62.495 -51.962 -7.716 +VPC C3 C3 C CR5 0 62.833 -53.340 -7.959 +VPC N7 N7 N N 0 61.934 -54.366 -7.876 +VPC C16 C16 C CR5 0 62.210 -55.690 -8.082 +VPC N6 N6 N NRD5 -1 63.392 -56.212 -8.422 +VPC C13 C13 C CR56 0 61.231 -56.737 -7.957 +VPC C29 C29 C CR16 0 59.879 -56.738 -7.631 +VPC C30 C30 C CR16 0 59.234 -57.957 -7.605 +VPC C31 C31 C CR16 0 59.910 -59.144 -7.894 +VPC C32 C32 C CR16 0 61.251 -59.147 -8.217 +VPC C14 C14 C CR56 0 61.905 -57.920 -8.245 +VPC C15 C15 C CR5 0 63.262 -57.537 -8.531 +VPC N8 N8 N N 0 64.247 -58.427 -8.863 +VPC C12 C12 C CR5 0 65.548 -58.112 -9.139 +VPC N4 N4 N NRD5 0 66.090 -56.890 -9.131 +VPC C9 C9 C CR56 0 66.548 -59.087 -9.487 +VPC C17 C17 C CR16 0 66.514 -60.469 -9.634 +VPC C18 C18 C CR16 0 67.690 -61.099 -9.986 +VPC C19 C19 C CR16 0 68.869 -60.378 -10.187 +VPC C20 C20 C CR16 0 68.906 -59.007 -10.042 +VPC C10 C10 C CR56 0 67.723 -58.368 -9.688 +VPC C11 C11 C CR5 0 67.383 -56.990 -9.452 +VPC N5 N5 N N 0 68.279 -55.962 -9.551 +VPC C8 C8 C CR5 0 68.008 -54.641 -9.321 +VPC N2 N2 N NRD5 -1 66.826 -54.119 -8.982 +VPC H1 H1 H H 0 68.536 -50.389 -8.905 +VPC H2 H2 H H 0 70.805 -50.382 -9.427 +VPC H3 H3 H H 0 71.920 -52.350 -9.933 +VPC H4 H4 H H 0 70.808 -54.395 -9.936 +VPC H5 H5 H H 0 64.506 -49.374 -7.867 +VPC H6 H6 H H 0 62.525 -48.298 -7.285 +VPC H7 H7 H H 0 60.562 -49.491 -6.978 +VPC H8 H8 H H 0 60.509 -51.804 -7.243 +VPC H9 H9 H H 0 59.418 -55.939 -7.436 +VPC H10 H10 H H 0 58.317 -57.990 -7.388 +VPC H11 H11 H H 0 59.439 -59.961 -7.867 +VPC H12 H12 H H 0 61.703 -59.952 -8.411 +VPC H13 H13 H H 0 65.721 -60.961 -9.500 +VPC H14 H14 H H 0 67.699 -62.035 -10.094 +VPC H15 H15 H H 0 69.656 -60.839 -10.427 +VPC H16 H16 H H 0 69.705 -58.524 -10.179 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VPC C24 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C23 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C22 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C5 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N3 N(C[5a]C[5a,6a]N[5a])2 +VPC C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N1 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +VPC C1 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C27 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C28 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C3 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N7 N(C[5a]C[5a,6a]N[5a])2 +VPC C16 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N6 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +VPC C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C29 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C30 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C31 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C32 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C14 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N8 N(C[5a]C[5a,6a]N[5a])2 +VPC C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N4 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +VPC C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +VPC C20 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +VPC C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +VPC C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N5 N(C[5a]C[5a,6a]N[5a])2 +VPC C8 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +VPC N2 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +VPC H1 H(C[6a]C[5a,6a]C[6a]) +VPC H2 H(C[6a]C[6a]2) +VPC H3 H(C[6a]C[6a]2) +VPC H4 H(C[6a]C[5a,6a]C[6a]) +VPC H5 H(C[6a]C[5a,6a]C[6a]) +VPC H6 H(C[6a]C[6a]2) +VPC H7 H(C[6a]C[6a]2) +VPC H8 H(C[6a]C[5a,6a]C[6a]) +VPC H9 H(C[6a]C[5a,6a]C[6a]) +VPC H10 H(C[6a]C[6a]2) +VPC H11 H(C[6a]C[6a]2) +VPC H12 H(C[6a]C[5a,6a]C[6a]) +VPC H13 H(C[6a]C[5a,6a]C[6a]) +VPC H14 H(C[6a]C[6a]2) +VPC H15 H(C[6a]C[6a]2) +VPC H16 H(C[6a]C[5a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VPC N1 GA SING n 1.93 0.2 1.93 0.2 +VPC N6 GA SING n 1.93 0.2 1.93 0.2 +VPC N4 GA SING n 1.93 0.2 1.93 0.2 +VPC N2 GA SING n 1.93 0.2 1.93 0.2 +VPC C24 C23 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C24 C6 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C23 C22 SINGLE y 1.395 0.0120 1.395 0.0120 +VPC C22 C21 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C21 C5 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C5 C6 DOUBLE y 1.395 0.0122 1.395 0.0122 +VPC C5 C8 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC C6 C7 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC C7 N3 DOUBLE n 1.360 0.0200 1.360 0.0200 +VPC C7 N2 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC N3 C4 SINGLE n 1.360 0.0200 1.360 0.0200 +VPC C4 N1 DOUBLE y 1.330 0.0200 1.330 0.0200 +VPC C4 C1 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC N1 C3 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C1 C25 DOUBLE y 1.391 0.0106 1.391 0.0106 +VPC C1 C2 SINGLE y 1.395 0.0122 1.395 0.0122 +VPC C25 C26 SINGLE y 1.379 0.0113 1.379 0.0113 +VPC C26 C27 DOUBLE y 1.395 0.0120 1.395 0.0120 +VPC C27 C28 SINGLE y 1.379 0.0113 1.379 0.0113 +VPC C28 C2 DOUBLE y 1.391 0.0106 1.391 0.0106 +VPC C2 C3 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC C3 N7 DOUBLE n 1.360 0.0200 1.360 0.0200 +VPC N7 C16 SINGLE n 1.360 0.0200 1.360 0.0200 +VPC C16 N6 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C16 C13 DOUBLE y 1.440 0.0196 1.440 0.0196 +VPC N6 C15 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C13 C29 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C13 C14 SINGLE y 1.395 0.0122 1.395 0.0122 +VPC C29 C30 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C30 C31 SINGLE y 1.395 0.0120 1.395 0.0120 +VPC C31 C32 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C32 C14 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C14 C15 DOUBLE y 1.440 0.0196 1.440 0.0196 +VPC C15 N8 SINGLE n 1.360 0.0200 1.360 0.0200 +VPC N8 C12 DOUBLE n 1.360 0.0200 1.360 0.0200 +VPC C12 N4 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C12 C9 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC N4 C11 DOUBLE y 1.330 0.0200 1.330 0.0200 +VPC C9 C17 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C9 C10 DOUBLE y 1.395 0.0122 1.395 0.0122 +VPC C17 C18 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C18 C19 SINGLE y 1.395 0.0120 1.395 0.0120 +VPC C19 C20 DOUBLE y 1.379 0.0113 1.379 0.0113 +VPC C20 C10 SINGLE y 1.391 0.0106 1.391 0.0106 +VPC C10 C11 SINGLE y 1.440 0.0196 1.440 0.0196 +VPC C11 N5 SINGLE n 1.360 0.0200 1.360 0.0200 +VPC N5 C8 DOUBLE n 1.360 0.0200 1.360 0.0200 +VPC C8 N2 SINGLE y 1.330 0.0200 1.330 0.0200 +VPC C24 H1 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C23 H2 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C22 H3 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C21 H4 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C25 H5 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C26 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C27 H7 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C28 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C29 H9 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C30 H10 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C31 H11 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C32 H12 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C17 H13 SINGLE n 1.085 0.0150 0.943 0.0168 +VPC C18 H14 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C19 H15 SINGLE n 1.085 0.0150 0.943 0.0167 +VPC C20 H16 SINGLE n 1.085 0.0150 0.943 0.0168 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VPC C23 C24 C6 117.459 1.50 +VPC C23 C24 H1 121.048 1.50 +VPC C6 C24 H1 121.493 1.50 +VPC C24 C23 C22 121.275 1.50 +VPC C24 C23 H2 119.399 1.50 +VPC C22 C23 H2 119.322 1.50 +VPC C23 C22 C21 121.275 1.50 +VPC C23 C22 H3 119.322 1.50 +VPC C21 C22 H3 119.399 1.50 +VPC C22 C21 C5 117.459 1.50 +VPC C22 C21 H4 121.048 1.50 +VPC C5 C21 H4 121.493 1.50 +VPC C21 C5 C6 121.271 1.50 +VPC C21 C5 C8 131.832 3.00 +VPC C6 C5 C8 106.897 3.00 +VPC C24 C6 C5 121.271 1.50 +VPC C24 C6 C7 131.832 3.00 +VPC C5 C6 C7 106.897 3.00 +VPC C6 C7 N3 123.866 3.00 +VPC C6 C7 N2 109.941 1.50 +VPC N3 C7 N2 126.194 3.00 +VPC C7 N3 C4 123.123 3.00 +VPC N3 C4 N1 126.194 3.00 +VPC N3 C4 C1 123.866 3.00 +VPC N1 C4 C1 109.941 1.50 +VPC C4 N1 C3 106.324 3.00 +VPC C4 C1 C25 131.832 3.00 +VPC C4 C1 C2 106.897 3.00 +VPC C25 C1 C2 121.271 1.50 +VPC C1 C25 C26 117.459 1.50 +VPC C1 C25 H5 121.493 1.50 +VPC C26 C25 H5 121.048 1.50 +VPC C25 C26 C27 121.275 1.50 +VPC C25 C26 H6 119.399 1.50 +VPC C27 C26 H6 119.322 1.50 +VPC C26 C27 C28 121.275 1.50 +VPC C26 C27 H7 119.322 1.50 +VPC C28 C27 H7 119.399 1.50 +VPC C27 C28 C2 117.459 1.50 +VPC C27 C28 H8 121.048 1.50 +VPC C2 C28 H8 121.493 1.50 +VPC C1 C2 C28 121.271 1.50 +VPC C1 C2 C3 106.897 3.00 +VPC C28 C2 C3 131.832 3.00 +VPC N1 C3 C2 109.941 1.50 +VPC N1 C3 N7 126.194 3.00 +VPC C2 C3 N7 123.866 3.00 +VPC C3 N7 C16 123.123 3.00 +VPC N7 C16 N6 126.194 3.00 +VPC N7 C16 C13 123.866 3.00 +VPC N6 C16 C13 109.941 1.50 +VPC C16 N6 C15 106.324 3.00 +VPC C16 C13 C29 131.832 3.00 +VPC C16 C13 C14 106.897 3.00 +VPC C29 C13 C14 121.271 1.50 +VPC C13 C29 C30 117.459 1.50 +VPC C13 C29 H9 121.493 1.50 +VPC C30 C29 H9 121.048 1.50 +VPC C29 C30 C31 121.275 1.50 +VPC C29 C30 H10 119.399 1.50 +VPC C31 C30 H10 119.322 1.50 +VPC C30 C31 C32 121.275 1.50 +VPC C30 C31 H11 119.322 1.50 +VPC C32 C31 H11 119.399 1.50 +VPC C31 C32 C14 117.459 1.50 +VPC C31 C32 H12 121.048 1.50 +VPC C14 C32 H12 121.493 1.50 +VPC C13 C14 C32 121.271 1.50 +VPC C13 C14 C15 106.897 3.00 +VPC C32 C14 C15 131.832 3.00 +VPC N6 C15 C14 109.941 1.50 +VPC N6 C15 N8 126.194 3.00 +VPC C14 C15 N8 123.866 3.00 +VPC C15 N8 C12 123.123 3.00 +VPC N8 C12 N4 126.194 3.00 +VPC N8 C12 C9 123.866 3.00 +VPC N4 C12 C9 109.941 1.50 +VPC C12 N4 C11 106.324 3.00 +VPC C12 C9 C17 131.832 3.00 +VPC C12 C9 C10 106.897 3.00 +VPC C17 C9 C10 121.271 1.50 +VPC C9 C17 C18 117.459 1.50 +VPC C9 C17 H13 121.493 1.50 +VPC C18 C17 H13 121.048 1.50 +VPC C17 C18 C19 121.275 1.50 +VPC C17 C18 H14 119.399 1.50 +VPC C19 C18 H14 119.322 1.50 +VPC C18 C19 C20 121.275 1.50 +VPC C18 C19 H15 119.322 1.50 +VPC C20 C19 H15 119.399 1.50 +VPC C19 C20 C10 117.459 1.50 +VPC C19 C20 H16 121.048 1.50 +VPC C10 C20 H16 121.493 1.50 +VPC C9 C10 C20 121.271 1.50 +VPC C9 C10 C11 106.897 3.00 +VPC C20 C10 C11 131.832 3.00 +VPC N4 C11 C10 109.941 1.50 +VPC N4 C11 N5 126.194 3.00 +VPC C10 C11 N5 123.866 3.00 +VPC C11 N5 C8 123.123 3.00 +VPC C5 C8 N5 123.866 3.00 +VPC C5 C8 N2 109.941 1.50 +VPC N5 C8 N2 126.194 3.00 +VPC C7 N2 C8 106.324 3.00 +VPC N6 GA N4 90.0 5.0 +VPC N6 GA N1 90.0 5.0 +VPC N6 GA N2 180.0 5.0 +VPC N4 GA N1 180.0 5.0 +VPC N4 GA N2 90.0 5.0 +VPC N1 GA N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VPC const_97 C22 C23 C24 C6 0.000 0.0 1 +VPC const_100 H2 C23 C24 H1 0.000 0.0 1 +VPC const_125 C23 C24 C6 C5 0.000 0.0 1 +VPC const_128 H1 C24 C6 C7 0.000 0.0 1 +VPC const_65 C2 C1 C25 C26 0.000 0.0 1 +VPC const_68 C4 C1 C25 H5 0.000 0.0 1 +VPC const_93 C4 C1 C2 C3 0.000 0.0 1 +VPC const_96 C25 C1 C2 C28 0.000 0.0 1 +VPC const_69 C1 C25 C26 C27 0.000 0.0 1 +VPC const_72 H5 C25 C26 H6 0.000 0.0 1 +VPC const_73 C25 C26 C27 C28 0.000 0.0 1 +VPC const_76 H6 C26 C27 H7 0.000 0.0 1 +VPC const_77 C26 C27 C28 C2 0.000 0.0 1 +VPC const_80 H7 C27 C28 H8 0.000 0.0 1 +VPC const_81 C1 C2 C28 C27 0.000 0.0 1 +VPC const_84 C3 C2 C28 H8 0.000 0.0 1 +VPC const_89 C1 C2 C3 N1 0.000 0.0 1 +VPC const_92 C28 C2 C3 N7 0.000 0.0 1 +VPC sp2_sp2_141 N1 C3 N7 C16 180.000 5.0 2 +VPC sp2_sp2_143 N6 C16 N7 C3 180.000 5.0 2 +VPC const_33 C13 C16 N6 C15 0.000 0.0 1 +VPC const_145 C14 C13 C16 N6 0.000 0.0 1 +VPC const_148 C29 C13 C16 N7 0.000 0.0 1 +VPC const_35 C14 C15 N6 C16 0.000 0.0 1 +VPC const_101 C21 C22 C23 C24 0.000 0.0 1 +VPC const_104 H3 C22 C23 H2 0.000 0.0 1 +VPC const_45 C14 C13 C29 C30 0.000 0.0 1 +VPC const_48 C16 C13 C29 H9 0.000 0.0 1 +VPC const_41 C16 C13 C14 C15 0.000 0.0 1 +VPC const_44 C29 C13 C14 C32 0.000 0.0 1 +VPC const_49 C13 C29 C30 C31 0.000 0.0 1 +VPC const_52 H9 C29 C30 H10 0.000 0.0 1 +VPC const_53 C29 C30 C31 C32 0.000 0.0 1 +VPC const_56 H10 C30 C31 H11 0.000 0.0 1 +VPC const_57 C30 C31 C32 C14 0.000 0.0 1 +VPC const_60 H11 C31 C32 H12 0.000 0.0 1 +VPC const_61 C13 C14 C32 C31 0.000 0.0 1 +VPC const_64 C15 C14 C32 H12 0.000 0.0 1 +VPC const_37 C13 C14 C15 N6 0.000 0.0 1 +VPC const_40 C32 C14 C15 N8 0.000 0.0 1 +VPC sp2_sp2_149 N6 C15 N8 C12 180.000 5.0 2 +VPC sp2_sp2_151 N4 C12 N8 C15 180.000 5.0 2 +VPC const_sp2_sp2_1 C9 C12 N4 C11 0.000 0.0 1 +VPC const_153 N4 C12 C9 C10 0.000 0.0 1 +VPC const_156 N8 C12 C9 C17 0.000 0.0 1 +VPC const_sp2_sp2_3 C10 C11 N4 C12 0.000 0.0 1 +VPC const_105 C5 C21 C22 C23 0.000 0.0 1 +VPC const_108 H4 C21 C22 H3 0.000 0.0 1 +VPC const_13 C18 C17 C9 C10 0.000 0.0 1 +VPC const_16 H13 C17 C9 C12 0.000 0.0 1 +VPC const_sp2_sp2_9 C20 C10 C9 C17 0.000 0.0 1 +VPC const_12 C11 C10 C9 C12 0.000 0.0 1 +VPC const_17 C9 C17 C18 C19 0.000 0.0 1 +VPC const_20 H13 C17 C18 H14 0.000 0.0 1 +VPC const_21 C17 C18 C19 C20 0.000 0.0 1 +VPC const_24 H14 C18 C19 H15 0.000 0.0 1 +VPC const_25 C18 C19 C20 C10 0.000 0.0 1 +VPC const_28 H15 C19 C20 H16 0.000 0.0 1 +VPC const_29 C9 C10 C20 C19 0.000 0.0 1 +VPC const_32 C11 C10 C20 H16 0.000 0.0 1 +VPC const_sp2_sp2_5 C9 C10 C11 N4 0.000 0.0 1 +VPC const_sp2_sp2_8 C20 C10 C11 N5 0.000 0.0 1 +VPC sp2_sp2_157 N4 C11 N5 C8 180.000 5.0 2 +VPC sp2_sp2_159 C5 C8 N5 C11 180.000 5.0 2 +VPC const_123 C5 C8 N2 C7 0.000 0.0 1 +VPC const_109 C22 C21 C5 C6 0.000 0.0 1 +VPC const_112 H4 C21 C5 C8 0.000 0.0 1 +VPC const_129 C6 C5 C8 N2 0.000 0.0 1 +VPC const_132 C21 C5 C8 N5 0.000 0.0 1 +VPC const_113 C21 C5 C6 C24 0.000 0.0 1 +VPC const_116 C8 C5 C6 C7 0.000 0.0 1 +VPC const_117 C5 C6 C7 N2 0.000 0.0 1 +VPC const_120 C24 C6 C7 N3 0.000 0.0 1 +VPC const_121 C6 C7 N2 C8 0.000 0.0 1 +VPC sp2_sp2_133 C6 C7 N3 C4 180.000 5.0 2 +VPC sp2_sp2_135 N1 C4 N3 C7 180.000 5.0 2 +VPC const_137 C2 C1 C4 N1 0.000 0.0 1 +VPC const_140 C25 C1 C4 N3 0.000 0.0 1 +VPC const_85 C1 C4 N1 C3 0.000 0.0 1 +VPC const_87 C2 C3 N1 C4 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VPC plan-1 C21 0.020 +VPC plan-1 C22 0.020 +VPC plan-1 C23 0.020 +VPC plan-1 C24 0.020 +VPC plan-1 C5 0.020 +VPC plan-1 C6 0.020 +VPC plan-1 C7 0.020 +VPC plan-1 C8 0.020 +VPC plan-1 H1 0.020 +VPC plan-1 H2 0.020 +VPC plan-1 H3 0.020 +VPC plan-1 H4 0.020 +VPC plan-2 C1 0.020 +VPC plan-2 C2 0.020 +VPC plan-2 C25 0.020 +VPC plan-2 C26 0.020 +VPC plan-2 C27 0.020 +VPC plan-2 C28 0.020 +VPC plan-2 C3 0.020 +VPC plan-2 C4 0.020 +VPC plan-2 H5 0.020 +VPC plan-2 H6 0.020 +VPC plan-2 H7 0.020 +VPC plan-2 H8 0.020 +VPC plan-3 C1 0.020 +VPC plan-3 C2 0.020 +VPC plan-3 C25 0.020 +VPC plan-3 C28 0.020 +VPC plan-3 C3 0.020 +VPC plan-3 C4 0.020 +VPC plan-3 N1 0.020 +VPC plan-3 N3 0.020 +VPC plan-3 N7 0.020 +VPC plan-4 C13 0.020 +VPC plan-4 C14 0.020 +VPC plan-4 C15 0.020 +VPC plan-4 C16 0.020 +VPC plan-4 C29 0.020 +VPC plan-4 C32 0.020 +VPC plan-4 N6 0.020 +VPC plan-4 N7 0.020 +VPC plan-4 N8 0.020 +VPC plan-5 C13 0.020 +VPC plan-5 C14 0.020 +VPC plan-5 C15 0.020 +VPC plan-5 C16 0.020 +VPC plan-5 C29 0.020 +VPC plan-5 C30 0.020 +VPC plan-5 C31 0.020 +VPC plan-5 C32 0.020 +VPC plan-5 H10 0.020 +VPC plan-5 H11 0.020 +VPC plan-5 H12 0.020 +VPC plan-5 H9 0.020 +VPC plan-6 C10 0.020 +VPC plan-6 C11 0.020 +VPC plan-6 C12 0.020 +VPC plan-6 C17 0.020 +VPC plan-6 C20 0.020 +VPC plan-6 C9 0.020 +VPC plan-6 N4 0.020 +VPC plan-6 N5 0.020 +VPC plan-6 N8 0.020 +VPC plan-7 C10 0.020 +VPC plan-7 C11 0.020 +VPC plan-7 C12 0.020 +VPC plan-7 C17 0.020 +VPC plan-7 C18 0.020 +VPC plan-7 C19 0.020 +VPC plan-7 C20 0.020 +VPC plan-7 C9 0.020 +VPC plan-7 H13 0.020 +VPC plan-7 H14 0.020 +VPC plan-7 H15 0.020 +VPC plan-7 H16 0.020 +VPC plan-8 C21 0.020 +VPC plan-8 C24 0.020 +VPC plan-8 C5 0.020 +VPC plan-8 C6 0.020 +VPC plan-8 C7 0.020 +VPC plan-8 C8 0.020 +VPC plan-8 N2 0.020 +VPC plan-8 N3 0.020 +VPC plan-8 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VPC ring-1 C24 YES +VPC ring-1 C23 YES +VPC ring-1 C22 YES +VPC ring-1 C21 YES +VPC ring-1 C5 YES +VPC ring-1 C6 YES +VPC ring-2 C1 YES +VPC ring-2 C25 YES +VPC ring-2 C26 YES +VPC ring-2 C27 YES +VPC ring-2 C28 YES +VPC ring-2 C2 YES +VPC ring-3 C4 YES +VPC ring-3 N1 YES +VPC ring-3 C1 YES +VPC ring-3 C2 YES +VPC ring-3 C3 YES +VPC ring-4 C16 YES +VPC ring-4 N6 YES +VPC ring-4 C13 YES +VPC ring-4 C14 YES +VPC ring-4 C15 YES +VPC ring-5 C13 YES +VPC ring-5 C29 YES +VPC ring-5 C30 YES +VPC ring-5 C31 YES +VPC ring-5 C32 YES +VPC ring-5 C14 YES +VPC ring-6 C12 YES +VPC ring-6 N4 YES +VPC ring-6 C9 YES +VPC ring-6 C10 YES +VPC ring-6 C11 YES +VPC ring-7 C9 YES +VPC ring-7 C17 YES +VPC ring-7 C18 YES +VPC ring-7 C19 YES +VPC ring-7 C20 YES +VPC ring-7 C10 YES +VPC ring-8 C5 YES +VPC ring-8 C6 YES +VPC ring-8 C7 YES +VPC ring-8 C8 YES +VPC ring-8 N2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VPC acedrg 290 "dictionary generator" +VPC acedrg_database 12 "data source" +VPC rdkit 2019.09.1 "Chemoinformatics tool" +VPC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VPC servalcat 0.4.62 'optimization tool' diff --git a/v/VQ8.cif b/v/VQ8.cif new file mode 100644 index 0000000000..5728ccc9cf --- /dev/null +++ b/v/VQ8.cif @@ -0,0 +1,272 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VQ8 VQ8 vq8 NON-POLYMER 1 1 '.' + +data_comp_VQ8 +_chem_comp.id VQ8 +_chem_comp.name "hybrid cluster" +_chem_comp.type non-polymer +_chem_comp.formula "Fe4 O3 S2" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2023-03-27 +_chem_comp.pdbx_modified_date 2023-04-14 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 335.508 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code VQ8 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag Y +_chem_comp.pdbx_model_coordinates_db_code 8CNS +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +VQ8 O10 O1 O O 0 1 N N N N N N 34.840 19.709 23.179 O10 VQ8 1 +VQ8 O8 O2 O O 0 1 N N N N N N 35.000 21.066 26.564 O08 VQ8 2 +VQ8 O9 O3 O O 0 1 N N N N N N 36.916 20.757 24.460 O09 VQ8 3 +VQ8 S5 S1 S S 0 1 N N N N N N 32.577 18.817 25.605 S05 VQ8 4 +VQ8 S6 S2 S S 0 1 N N N N N N 32.850 22.200 24.382 S06 VQ8 5 +VQ8 FE5 FE1 FE FE 0 0 N N N N N N 32.934 20.011 23.678 FE01 VQ8 6 +VQ8 FE6 FE2 FE FE 0 0 N N N N N N 32.986 20.963 26.308 FE02 VQ8 7 +VQ8 FE7 FE3 FE FE 0 0 N N N N N N 36.541 19.143 23.302 FE03 VQ8 8 +VQ8 FE8 FE4 FE FE 0 0 N N N N N N 35.320 21.954 24.733 FE04 VQ8 9 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +VQ8 O10 FE5 SING N N 1 1.9 0.1 1.9 0.1 +VQ8 O10 FE7 SING N N 2 1.99 0.13 1.99 0.13 +VQ8 O8 FE6 SING N N 3 1.9 0.1 1.9 0.1 +VQ8 O8 FE8 SING N N 4 1.99 0.13 1.99 0.13 +VQ8 O9 FE7 SING N N 5 1.99 0.13 1.99 0.13 +VQ8 O9 FE8 SING N N 6 1.99 0.13 1.99 0.13 +VQ8 S5 FE5 SING N N 7 2.33 0.06 2.33 0.06 +VQ8 S5 FE6 SING N N 8 2.33 0.06 2.33 0.06 +VQ8 S6 FE5 SING N N 9 2.33 0.06 2.33 0.06 +VQ8 S6 FE6 SING N N 10 2.33 0.06 2.33 0.06 +VQ8 S6 FE8 SING N N 11 2.3 0.09 2.3 0.09 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +VQ8 InChI InChI 1.06 InChI=1S/4Fe.3O.2S +VQ8 InChIKey InChI 1.06 DEAINXNPDRNZAH-UHFFFAOYSA-N +VQ8 SMILES_CANONICAL CACTVS 3.385 O1[Fe]O[Fe]2O[Fe](S[Fe]1)S2 +VQ8 SMILES CACTVS 3.385 O1[Fe]O[Fe]2O[Fe](S[Fe]1)S2 +VQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2S[Fe]3[S]2[Fe]1O3 +VQ8 SMILES "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2S[Fe]3[S]2[Fe]1O3 + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +VQ8 'Create component' 2023-03-27 PDBE +VQ8 'Initial release' 2023-04-19 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +VQ8 O10 O 2.050 -0.098 1 +VQ8 O8 O -2.298 -0.479 2 +VQ8 O9 O 0.209 -1.932 3 +VQ8 S5 S 0.605 2.414 4 +VQ8 S6 S -0.459 0.579 5 +VQ8 FE5 Fe 0.991 0.964 6 +VQ8 FE6 Fe -1.907 0.969 7 +VQ8 FE7 Fe 1.659 -1.547 8 +VQ8 FE8 Fe -0.850 -0.870 9 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +VQ8 O10 FE5 SINGLE NONE 1 +VQ8 O10 FE7 SINGLE NONE 2 +VQ8 O8 FE6 SINGLE NONE 3 +VQ8 O8 FE8 SINGLE NONE 4 +VQ8 O9 FE7 SINGLE NONE 5 +VQ8 O9 FE8 SINGLE NONE 6 +VQ8 S5 FE5 SINGLE NONE 7 +VQ8 S5 FE6 SINGLE NONE 8 +VQ8 S6 FE5 SINGLE NONE 9 +VQ8 S6 FE6 SINGLE NONE 10 +VQ8 S6 FE8 SINGLE NONE 11 + +_pdbe_chem_comp_substructure.comp_id VQ8 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe]2S[Fe]3O[Fe]1[S]23' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.3O.2S +_pdbe_chem_comp_substructure.substructure_inchikeys DEAINXNPDRNZAH-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +VQ8 O10 S1 1 +VQ8 O8 S1 1 +VQ8 O9 S1 1 +VQ8 S5 S1 1 +VQ8 S6 S1 1 +VQ8 FE5 S1 1 +VQ8 FE6 S1 1 +VQ8 FE7 S1 1 +VQ8 FE8 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id VQ8 +_pdbe_chem_comp_rdkit_properties.exactmw 335.669 +_pdbe_chem_comp_rdkit_properties.amw 335.511 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 75.370 +_pdbe_chem_comp_rdkit_properties.tpsa 27.690 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.081 +_pdbe_chem_comp_rdkit_properties.CrippenMR 18.437 +_pdbe_chem_comp_rdkit_properties.chi0v 9.505 +_pdbe_chem_comp_rdkit_properties.chi1v 12.497 +_pdbe_chem_comp_rdkit_properties.chi2v 37.542 +_pdbe_chem_comp_rdkit_properties.chi3v 37.542 +_pdbe_chem_comp_rdkit_properties.chi4v 43.160 +_pdbe_chem_comp_rdkit_properties.chi0n 3.455 +_pdbe_chem_comp_rdkit_properties.chi1n 1.588 +_pdbe_chem_comp_rdkit_properties.chi2n 0.542 +_pdbe_chem_comp_rdkit_properties.chi3n 0.542 +_pdbe_chem_comp_rdkit_properties.chi4n 0.300 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.658 +_pdbe_chem_comp_rdkit_properties.kappa1 7.099 +_pdbe_chem_comp_rdkit_properties.kappa2 2.573 +_pdbe_chem_comp_rdkit_properties.kappa3 0.973 +_pdbe_chem_comp_rdkit_properties.Phi 2.029 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +VQ8 UniChem PDBe FS2 +VQ8 UniChem PDBe VQ8 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +VQ8 O10 1.546 0.724 -0.220 ETKDGv3 1 +VQ8 O8 -1.693 -0.585 -0.433 ETKDGv3 2 +VQ8 O9 0.851 -1.760 -0.019 ETKDGv3 3 +VQ8 S5 -0.715 1.170 1.740 ETKDGv3 4 +VQ8 S6 -0.613 0.947 -1.094 ETKDGv3 5 +VQ8 FE5 0.314 1.557 0.703 ETKDGv3 6 +VQ8 FE6 -0.878 0.066 -1.293 ETKDGv3 7 +VQ8 FE7 1.977 -0.782 -0.099 ETKDGv3 8 +VQ8 FE8 -0.790 -1.338 0.716 ETKDGv3 9 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VQ8 O10 FE5 S5 109.471 5.0 +VQ8 O10 FE5 S6 109.471 5.0 +VQ8 S5 FE5 S6 109.471 5.0 +VQ8 S5 FE6 S6 109.471 5.0 +VQ8 S5 FE6 O8 109.471 5.0 +VQ8 S6 FE6 O8 109.471 5.0 +VQ8 O10 FE7 O9 90.0 5.0 +VQ8 S6 FE8 O9 120.001 5.0 +VQ8 S6 FE8 O8 90.0 5.0 +VQ8 O9 FE8 O8 90.0 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VQ8 servalcat 0.4.62 'optimization tool' diff --git a/v/VSU.cif b/v/VSU.cif new file mode 100644 index 0000000000..792bc65430 --- /dev/null +++ b/v/VSU.cif @@ -0,0 +1,564 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VSU VSU tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7 NON-POLYMER 70 40 . + +data_comp_VSU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VSU V1 V1 V V 7.00 0.623 -23.555 -15.038 +VSU V2 V2 V V 7.00 -0.933 -22.635 -18.058 +VSU V3 V3 V V 9.00 1.917 -22.621 -17.806 +VSU C10 C10 C CR16 0 -3.578 -24.954 -19.247 +VSU C7 C7 C CH3 0 4.410 -26.878 -15.828 +VSU C11 C11 C CR6 0 -2.219 -23.750 -21.360 +VSU C12 C12 C CR16 0 -3.905 -25.219 -20.536 +VSU C13 C13 C CH2 0 -1.439 -23.058 -22.450 +VSU C14 C14 C CH3 0 -0.179 -23.803 -22.855 +VSU C17 C17 C CR16 0 0.440 -25.917 -18.568 +VSU O8 O8 O O -2 1.950 -22.708 -16.182 +VSU O1 O1 O OC -1 1.963 -24.846 -14.577 +VSU O2 O2 O O 0 -0.595 -24.977 -14.721 +VSU C1 C1 C CR6 0 1.479 -26.001 -14.606 +VSU C2 C2 C CR6 0 0.048 -26.072 -14.690 +VSU C3 C3 C CR6 0 2.236 -27.179 -14.566 +VSU C4 C4 C CR16 0 -0.545 -27.357 -14.731 +VSU C5 C5 C CR16 0 0.234 -28.467 -14.691 +VSU C6 C6 C CH2 0 3.732 -27.009 -14.476 +VSU CN CN C CH3 0 2.322 -29.700 -14.574 +VSU NA NA N NR6 0 1.588 -28.414 -14.611 +VSU O3 O3 O O 0 -2.132 -23.725 -17.798 +VSU O4 O4 O OC -1 -0.935 -22.663 -19.704 +VSU C8 C8 C CR6 0 -1.847 -23.446 -20.046 +VSU C9 C9 C CR6 0 -2.529 -24.048 -18.958 +VSU NA1 NA1 N NR6 0 -3.262 -24.649 -21.587 +VSU CN1 CN1 C CH3 0 -3.710 -25.020 -22.950 +VSU O5 O5 O O 0 0.723 -23.731 -17.637 +VSU O6 O6 O OC -1 3.133 -23.673 -18.183 +VSU C15 C15 C CR6 0 2.562 -24.735 -18.524 +VSU C16 C16 C CR6 0 1.177 -24.758 -18.226 +VSU C18 C18 C CR6 0 3.160 -25.826 -19.164 +VSU C19 C19 C CR16 0 1.060 -26.953 -19.186 +VSU NA2 NA2 N NR6 0 2.383 -26.938 -19.491 +VSU CN2 CN2 C CH3 0 2.945 -28.131 -20.165 +VSU C20 C20 C CH2 0 4.634 -25.698 -19.456 +VSU C21 C21 C CH3 0 4.929 -25.024 -20.784 +VSU O7 O7 O O -2 0.552 -22.635 -13.719 +VSU O9 O9 O O -2 -0.747 -22.774 -16.179 +VSU O10 O10 O O -2 0.209 -21.484 -17.917 +VSU O11 O11 O O -2 -1.956 -21.377 -17.917 +VSU O12 O12 O O -2 3.132 -21.127 -17.571 +VSU O13 O13 O O -2 1.934 -22.081 -19.342 +VSU H1 H1 H H 0 -4.048 -25.371 -18.543 +VSU H2 H2 H H 0 5.368 -26.791 -15.703 +VSU H3 H3 H H 0 4.071 -26.092 -16.285 +VSU H4 H4 H H 0 4.225 -27.667 -16.361 +VSU H5 H5 H H 0 -4.606 -25.823 -20.703 +VSU H6 H6 H H 0 -1.193 -22.155 -22.157 +VSU H7 H7 H H 0 -2.008 -22.909 -23.232 +VSU H8 H8 H H 0 0.269 -23.320 -23.566 +VSU H9 H9 H H 0 -0.414 -24.692 -23.166 +VSU H10 H10 H H 0 0.414 -23.876 -22.091 +VSU H11 H11 H H 0 -0.482 -25.965 -18.372 +VSU H12 H12 H H 0 -1.483 -27.439 -14.787 +VSU H13 H13 H H 0 -0.189 -29.306 -14.719 +VSU H14 H14 H H 0 3.943 -26.217 -13.937 +VSU H15 H15 H H 0 4.128 -27.748 -13.973 +VSU H16 H16 H H 0 1.703 -30.451 -14.566 +VSU H17 H17 H H 0 2.857 -29.750 -13.765 +VSU H18 H18 H H 0 2.893 -29.775 -15.357 +VSU H19 H19 H H 0 -4.396 -25.708 -22.911 +VSU H20 H20 H H 0 -2.961 -25.375 -23.456 +VSU H21 H21 H H 0 -4.074 -24.238 -23.398 +VSU H22 H22 H H 0 0.548 -27.709 -19.409 +VSU H23 H23 H H 0 2.269 -28.823 -20.262 +VSU H24 H24 H H 0 3.670 -28.498 -19.632 +VSU H25 H25 H H 0 3.271 -27.886 -21.046 +VSU H26 H26 H H 0 5.064 -26.575 -19.421 +VSU H27 H27 H H 0 5.069 -25.189 -18.739 +VSU H28 H28 H H 0 5.888 -24.983 -20.921 +VSU H29 H29 H H 0 4.565 -24.124 -20.779 +VSU H30 H30 H H 0 4.521 -25.532 -21.503 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VSU C10 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VSU C7 C(CC[6a]HH)(H)3 +VSU C11 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VSU C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VSU C13 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VSU C14 C(CC[6a]HH)(H)3 +VSU C17 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VSU O8 O +VSU O1 O(C[6a]C[6a]2) +VSU O2 O(C[6a]C[6a]2) +VSU C1 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VSU C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VSU C3 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VSU C4 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VSU C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VSU C6 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VSU CN C(N[6a]C[6a]2)(H)3 +VSU NA N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VSU O3 O(C[6a]C[6a]2) +VSU O4 O(C[6a]C[6a]2) +VSU C8 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VSU C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VSU NA1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VSU CN1 C(N[6a]C[6a]2)(H)3 +VSU O5 O(C[6a]C[6a]2) +VSU O6 O(C[6a]C[6a]2) +VSU C15 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VSU C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VSU C18 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VSU C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VSU NA2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VSU CN2 C(N[6a]C[6a]2)(H)3 +VSU C20 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VSU C21 C(CC[6a]HH)(H)3 +VSU O7 O +VSU O9 O +VSU O10 O +VSU O11 O +VSU O12 O +VSU O13 O +VSU H1 H(C[6a]C[6a]2) +VSU H2 H(CCHH) +VSU H3 H(CCHH) +VSU H4 H(CCHH) +VSU H5 H(C[6a]C[6a]N[6a]) +VSU H6 H(CC[6a]CH) +VSU H7 H(CC[6a]CH) +VSU H8 H(CCHH) +VSU H9 H(CCHH) +VSU H10 H(CCHH) +VSU H11 H(C[6a]C[6a]2) +VSU H12 H(C[6a]C[6a]2) +VSU H13 H(C[6a]C[6a]N[6a]) +VSU H14 H(CC[6a]CH) +VSU H15 H(CC[6a]CH) +VSU H16 H(CN[6a]HH) +VSU H17 H(CN[6a]HH) +VSU H18 H(CN[6a]HH) +VSU H19 H(CN[6a]HH) +VSU H20 H(CN[6a]HH) +VSU H21 H(CN[6a]HH) +VSU H22 H(C[6a]C[6a]N[6a]) +VSU H23 H(CN[6a]HH) +VSU H24 H(CN[6a]HH) +VSU H25 H(CN[6a]HH) +VSU H26 H(CC[6a]CH) +VSU H27 H(CC[6a]CH) +VSU H28 H(CCHH) +VSU H29 H(CCHH) +VSU H30 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist 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0.0100 1.351 0.0100 +VSU C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 +VSU C17 C16 SINGLE y 1.422 0.0106 1.422 0.0106 +VSU C17 C19 DOUBLE y 1.358 0.0100 1.358 0.0100 +VSU O1 C1 SINGLE n 1.249 0.0200 1.249 0.0200 +VSU O2 C2 DOUBLE n 1.269 0.0109 1.269 0.0109 +VSU C1 C2 SINGLE y 1.443 0.0200 1.443 0.0200 +VSU C1 C3 DOUBLE y 1.392 0.0120 1.392 0.0120 +VSU C2 C4 SINGLE y 1.422 0.0106 1.422 0.0106 +VSU C3 C6 SINGLE n 1.500 0.0100 1.500 0.0100 +VSU C3 NA SINGLE y 1.382 0.0100 1.382 0.0100 +VSU C4 C5 DOUBLE y 1.358 0.0100 1.358 0.0100 +VSU C5 NA SINGLE y 1.351 0.0100 1.351 0.0100 +VSU CN NA SINGLE n 1.474 0.0100 1.474 0.0100 +VSU O3 C9 DOUBLE n 1.269 0.0109 1.269 0.0109 +VSU O4 C8 SINGLE n 1.249 0.0200 1.249 0.0200 +VSU C8 C9 SINGLE y 1.443 0.0200 1.443 0.0200 +VSU NA1 CN1 SINGLE n 1.474 0.0100 1.474 0.0100 +VSU O5 C16 DOUBLE n 1.269 0.0109 1.269 0.0109 +VSU O6 C15 SINGLE n 1.249 0.0200 1.249 0.0200 +VSU C15 C16 SINGLE y 1.443 0.0200 1.443 0.0200 +VSU C15 C18 DOUBLE y 1.392 0.0120 1.392 0.0120 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H17 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN H18 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN1 H19 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN1 H20 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN1 H21 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU C19 H22 SINGLE n 1.085 0.0150 0.941 0.0190 +VSU CN2 H23 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN2 H24 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU CN2 H25 SINGLE n 1.092 0.0100 0.971 0.0200 +VSU C20 H26 SINGLE n 1.092 0.0100 0.981 0.0200 +VSU C20 H27 SINGLE n 1.092 0.0100 0.981 0.0200 +VSU C21 H28 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C21 H29 SINGLE n 1.092 0.0100 0.970 0.0138 +VSU C21 H30 SINGLE n 1.092 0.0100 0.970 0.0138 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VSU V1 O1 C1 109.47 5.0 +VSU V1 O2 C2 109.47 5.0 +VSU V3 O5 C16 109.47 5.0 +VSU V3 O6 C15 109.47 5.0 +VSU V2 O3 C9 109.47 5.0 +VSU V2 O4 C8 109.47 5.0 +VSU V2 O5 C16 109.47 5.0 +VSU C12 C10 C9 120.574 1.50 +VSU C12 C10 H1 119.854 1.50 +VSU C9 C10 H1 119.573 1.50 +VSU C6 C7 H2 109.516 1.50 +VSU C6 C7 H3 109.516 1.50 +VSU C6 C7 H4 109.516 1.50 +VSU H2 C7 H3 109.418 1.57 +VSU H2 C7 H4 109.418 1.57 +VSU H3 C7 H4 109.418 1.57 +VSU C13 C11 C8 120.969 2.64 +VSU C13 C11 NA1 119.531 3.00 +VSU C8 C11 NA1 119.500 1.50 +VSU C10 C12 NA1 121.729 1.50 +VSU C10 C12 H5 119.037 1.50 +VSU NA1 C12 H5 119.234 1.50 +VSU C11 C13 C14 112.502 1.50 +VSU C11 C13 H6 109.059 1.50 +VSU C11 C13 H7 109.059 1.50 +VSU C14 C13 H6 109.226 3.00 +VSU C14 C13 H7 109.226 3.00 +VSU H6 C13 H7 106.738 3.00 +VSU C13 C14 H8 109.516 1.50 +VSU C13 C14 H9 109.516 1.50 +VSU C13 C14 H10 109.516 1.50 +VSU H8 C14 H9 109.418 1.57 +VSU H8 C14 H10 109.418 1.57 +VSU H9 C14 H10 109.418 1.57 +VSU C16 C17 C19 120.574 1.50 +VSU C16 C17 H11 119.573 1.50 +VSU C19 C17 H11 119.854 1.50 +VSU O1 C1 C2 116.261 1.50 +VSU O1 C1 C3 123.852 2.85 +VSU C2 C1 C3 119.887 1.50 +VSU O2 C2 C1 116.912 1.50 +VSU O2 C2 C4 124.444 1.50 +VSU C1 C2 C4 118.643 1.50 +VSU C1 C3 C6 120.969 2.64 +VSU C1 C3 NA 119.500 1.50 +VSU C6 C3 NA 119.531 3.00 +VSU C2 C4 C5 120.574 1.50 +VSU C2 C4 H12 119.573 1.50 +VSU C5 C4 H12 119.854 1.50 +VSU C4 C5 NA 121.729 1.50 +VSU C4 C5 H13 119.037 1.50 +VSU NA C5 H13 119.234 1.50 +VSU C7 C6 C3 112.502 1.50 +VSU C7 C6 H14 109.226 3.00 +VSU C7 C6 H15 109.226 3.00 +VSU C3 C6 H14 109.059 1.50 +VSU C3 C6 H15 109.059 1.50 +VSU H14 C6 H15 106.738 3.00 +VSU NA CN H16 109.458 1.50 +VSU NA CN H17 109.458 1.50 +VSU NA CN H18 109.458 1.50 +VSU H16 CN H17 109.413 3.00 +VSU H16 CN H18 109.413 3.00 +VSU H17 CN H18 109.413 3.00 +VSU C3 NA C5 119.666 1.50 +VSU C3 NA CN 121.074 2.15 +VSU C5 NA CN 119.260 1.50 +VSU C11 C8 O4 123.852 2.85 +VSU C11 C8 C9 119.887 1.50 +VSU O4 C8 C9 116.261 1.50 +VSU C10 C9 O3 124.444 1.50 +VSU C10 C9 C8 118.643 1.50 +VSU O3 C9 C8 116.912 1.50 +VSU C11 NA1 C12 119.666 1.50 +VSU C11 NA1 CN1 121.074 2.15 +VSU C12 NA1 CN1 119.260 1.50 +VSU NA1 CN1 H19 109.458 1.50 +VSU NA1 CN1 H20 109.458 1.50 +VSU NA1 CN1 H21 109.458 1.50 +VSU H19 CN1 H20 109.413 3.00 +VSU H19 CN1 H21 109.413 3.00 +VSU H20 CN1 H21 109.413 3.00 +VSU O6 C15 C16 116.261 1.50 +VSU O6 C15 C18 123.852 2.85 +VSU C16 C15 C18 119.887 1.50 +VSU C17 C16 O5 124.444 1.50 +VSU C17 C16 C15 118.643 1.50 +VSU O5 C16 C15 116.912 1.50 +VSU C15 C18 NA2 119.500 1.50 +VSU C15 C18 C20 120.969 2.64 +VSU NA2 C18 C20 119.531 3.00 +VSU C17 C19 NA2 121.729 1.50 +VSU C17 C19 H22 119.037 1.50 +VSU NA2 C19 H22 119.234 1.50 +VSU C18 NA2 C19 119.666 1.50 +VSU C18 NA2 CN2 121.074 2.15 +VSU C19 NA2 CN2 119.260 1.50 +VSU NA2 CN2 H23 109.458 1.50 +VSU NA2 CN2 H24 109.458 1.50 +VSU NA2 CN2 H25 109.458 1.50 +VSU H23 CN2 H24 109.413 3.00 +VSU H23 CN2 H25 109.413 3.00 +VSU H24 CN2 H25 109.413 3.00 +VSU C18 C20 C21 112.502 1.50 +VSU C18 C20 H26 109.059 1.50 +VSU C18 C20 H27 109.059 1.50 +VSU C21 C20 H26 109.226 3.00 +VSU C21 C20 H27 109.226 3.00 +VSU H26 C20 H27 106.738 3.00 +VSU C20 C21 H28 109.516 1.50 +VSU C20 C21 H29 109.516 1.50 +VSU C20 C21 H30 109.516 1.50 +VSU H28 C21 H29 109.418 1.57 +VSU H28 C21 H30 109.418 1.57 +VSU H29 C21 H30 109.418 1.57 +VSU O9 V1 O8 86.689 2.948 +VSU O9 V1 O2 86.689 2.948 +VSU O9 V1 O1 152.131 5.655 +VSU O9 V1 O7 103.806 3.108 +VSU O8 V1 O2 152.131 5.655 +VSU O8 V1 O1 86.689 2.948 +VSU O8 V1 O7 103.806 3.108 +VSU O2 V1 O1 86.689 2.948 +VSU O2 V1 O7 103.806 3.108 +VSU O1 V1 O7 103.806 3.108 +VSU O3 V2 O4 89.646 7.986 +VSU O3 V2 O9 89.646 7.986 +VSU O3 V2 O11 89.646 7.986 +VSU O3 V2 O5 89.646 7.986 +VSU O3 V2 O10 167.611 8.927 +VSU O4 V2 O9 168.529 10.065 +VSU O4 V2 O11 89.646 7.986 +VSU O4 V2 O5 89.646 7.986 +VSU O4 V2 O10 89.646 7.986 +VSU O9 V2 O11 89.646 7.986 +VSU O9 V2 O5 89.646 7.986 +VSU O9 V2 O10 89.646 7.986 +VSU O11 V2 O5 168.529 10.065 +VSU O11 V2 O10 89.646 7.986 +VSU O5 V2 O10 89.646 7.986 +VSU O8 V3 O5 89.646 7.986 +VSU O8 V3 O6 89.646 7.986 +VSU O8 V3 O10 89.646 7.986 +VSU O8 V3 O12 89.646 7.986 +VSU O8 V3 O13 167.611 8.927 +VSU O5 V3 O6 89.646 7.986 +VSU O5 V3 O10 89.646 7.986 +VSU O5 V3 O12 168.529 10.065 +VSU O5 V3 O13 89.646 7.986 +VSU O6 V3 O10 168.529 10.065 +VSU O6 V3 O12 89.646 7.986 +VSU O6 V3 O13 89.646 7.986 +VSU O10 V3 O12 89.646 7.986 +VSU O10 V3 O13 89.646 7.986 +VSU O12 V3 O13 89.646 7.986 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VSU const_61 C12 C10 C9 C8 0.000 0.0 1 +VSU const_64 H1 C10 C9 O3 0.000 0.0 1 +VSU const_sp2_sp2_1 C9 C10 C12 NA1 0.000 0.0 1 +VSU const_sp2_sp2_4 H1 C10 C12 H5 0.000 0.0 1 +VSU const_41 C3 C1 C2 C4 0.000 0.0 1 +VSU const_44 O1 C1 C2 O2 0.000 0.0 1 +VSU const_69 C2 C1 C3 NA 0.000 0.0 1 +VSU const_72 O1 C1 C3 C6 0.000 0.0 1 +VSU const_45 C1 C2 C4 C5 0.000 0.0 1 +VSU const_48 O2 C2 C4 H12 0.000 0.0 1 +VSU sp2_sp3_8 C1 C3 C6 C7 -90.000 20.0 6 +VSU const_57 C1 C3 NA C5 0.000 0.0 1 +VSU const_60 C6 C3 NA CN 0.000 0.0 1 +VSU const_49 C2 C4 C5 NA 0.000 0.0 1 +VSU const_52 H12 C4 C5 H13 0.000 0.0 1 +VSU const_53 C4 C5 NA C3 0.000 0.0 1 +VSU const_56 H13 C5 NA CN 0.000 0.0 1 +VSU sp2_sp3_13 C3 NA CN H16 150.000 20.0 6 +VSU sp3_sp3_1 C3 C6 C7 H2 180.000 10.0 3 +VSU const_17 C11 C8 C9 C10 0.000 0.0 1 +VSU const_20 O4 C8 C9 O3 0.000 0.0 1 +VSU sp2_sp3_19 C11 NA1 CN1 H19 150.000 20.0 6 +VSU const_25 C18 C15 C16 C17 0.000 0.0 1 +VSU const_28 O6 C15 C16 O5 0.000 0.0 1 +VSU const_29 C16 C15 C18 NA2 0.000 0.0 1 +VSU const_32 O6 C15 C18 C20 0.000 0.0 1 +VSU const_33 C15 C18 NA2 C19 0.000 0.0 1 +VSU const_36 C20 C18 NA2 CN2 0.000 0.0 1 +VSU sp2_sp3_26 C15 C18 C20 C21 -90.000 20.0 6 +VSU const_37 C17 C19 NA2 C18 0.000 0.0 1 +VSU const_40 H22 C19 NA2 CN2 0.000 0.0 1 +VSU const_13 NA1 C11 C8 C9 0.000 0.0 1 +VSU const_16 C13 C11 C8 O4 0.000 0.0 1 +VSU const_sp2_sp2_9 C8 C11 NA1 C12 0.000 0.0 1 +VSU const_12 C13 C11 NA1 CN1 0.000 0.0 1 +VSU sp2_sp3_2 C8 C11 C13 C14 -90.000 20.0 6 +VSU sp2_sp3_31 C18 NA2 CN2 H23 150.000 20.0 6 +VSU sp3_sp3_19 C18 C20 C21 H28 180.000 10.0 3 +VSU const_sp2_sp2_5 C10 C12 NA1 C11 0.000 0.0 1 +VSU const_sp2_sp2_8 H5 C12 NA1 CN1 0.000 0.0 1 +VSU sp3_sp3_10 C11 C13 C14 H8 180.000 10.0 3 +VSU const_21 C15 C16 C17 C19 0.000 0.0 1 +VSU const_24 O5 C16 C17 H11 0.000 0.0 1 +VSU const_65 C16 C17 C19 NA2 0.000 0.0 1 +VSU const_68 H11 C17 C19 H22 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VSU plan-1 C10 0.020 +VSU plan-1 C11 0.020 +VSU plan-1 C12 0.020 +VSU plan-1 C13 0.020 +VSU plan-1 C8 0.020 +VSU plan-1 C9 0.020 +VSU plan-1 CN1 0.020 +VSU plan-1 H1 0.020 +VSU plan-1 H5 0.020 +VSU plan-1 NA1 0.020 +VSU plan-1 O3 0.020 +VSU plan-1 O4 0.020 +VSU plan-2 C1 0.020 +VSU plan-2 C2 0.020 +VSU plan-2 C3 0.020 +VSU plan-2 C4 0.020 +VSU plan-2 C5 0.020 +VSU plan-2 C6 0.020 +VSU plan-2 CN 0.020 +VSU plan-2 H12 0.020 +VSU plan-2 H13 0.020 +VSU plan-2 NA 0.020 +VSU plan-2 O1 0.020 +VSU plan-2 O2 0.020 +VSU plan-3 C15 0.020 +VSU plan-3 C16 0.020 +VSU plan-3 C17 0.020 +VSU plan-3 C18 0.020 +VSU plan-3 C19 0.020 +VSU plan-3 C20 0.020 +VSU plan-3 CN2 0.020 +VSU plan-3 H11 0.020 +VSU plan-3 H22 0.020 +VSU plan-3 NA2 0.020 +VSU plan-3 O5 0.020 +VSU plan-3 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VSU ring-1 C10 YES +VSU ring-1 C11 YES +VSU ring-1 C12 YES +VSU ring-1 C8 YES +VSU ring-1 C9 YES +VSU ring-1 NA1 YES +VSU ring-2 C1 YES +VSU ring-2 C2 YES +VSU ring-2 C3 YES +VSU ring-2 C4 YES +VSU ring-2 C5 YES +VSU ring-2 NA YES +VSU ring-3 C17 YES +VSU ring-3 C15 YES +VSU ring-3 C16 YES +VSU ring-3 C18 YES +VSU ring-3 C19 YES +VSU ring-3 NA2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VSU acedrg 290 "dictionary generator" +VSU acedrg_database 12 "data source" +VSU rdkit 2019.09.1 "Chemoinformatics tool" +VSU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VSU servalcat 0.4.62 'optimization tool' diff --git a/v/VTU.cif b/v/VTU.cif new file mode 100644 index 0000000000..d96cb1b004 --- /dev/null +++ b/v/VTU.cif @@ -0,0 +1,381 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VTU VTU bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2 NON-POLYMER 44 24 . + +data_comp_VTU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VTU V V V V 6.00 6.663 -16.415 -17.656 +VTU O1 O1 O O 0 6.489 -15.601 -19.057 +VTU C2 C2 C CR6 0 5.365 -15.014 -19.125 +VTU C3 C3 C CR16 0 4.879 -14.318 -20.259 +VTU C5 C5 C CR16 0 3.659 -13.727 -20.220 +VTU C6 C6 C CH2 0 2.470 -14.546 -16.710 +VTU O2 O2 O OC -1 5.011 -15.690 -17.001 +VTU O3 O3 O O 0 5.553 -17.931 -18.171 +VTU O4 O4 O OC -1 7.970 -17.181 -18.272 +VTU O5 O5 O O -2 6.828 -16.959 -16.134 +VTU O6 O6 O O -2 7.547 -15.179 -17.091 +VTU C1 C1 C CR6 0 4.531 -15.063 -17.967 +VTU C4 C4 C CR6 0 3.279 -14.438 -17.978 +VTU NA1 NA1 N NR6 0 2.855 -13.771 -19.128 +VTU CN1 CN1 C CH3 0 1.545 -13.084 -19.211 +VTU C7 C7 C CH3 0 1.617 -15.802 -16.646 +VTU C8 C8 C CR6 0 7.778 -18.401 -18.501 +VTU C9 C9 C CR6 0 6.416 -18.820 -18.441 +VTU C10 C10 C CR16 0 6.132 -20.186 -18.682 +VTU C11 C11 C CR6 0 8.784 -19.331 -18.790 +VTU C12 C12 C CR16 0 7.141 -21.049 -18.958 +VTU NA2 NA2 N NR6 0 8.440 -20.664 -19.022 +VTU CN2 CN2 C CH3 0 9.450 -21.703 -19.330 +VTU C13 C13 C CH2 0 10.193 -18.795 -18.830 +VTU C14 C14 C CH3 0 10.873 -18.781 -17.472 +VTU H1 H1 H H 0 5.406 -14.267 -21.040 +VTU H2 H2 H H 0 3.361 -13.272 -20.988 +VTU H3 H3 H H 0 1.908 -13.752 -16.598 +VTU H4 H4 H H 0 3.068 -14.526 -15.933 +VTU H7 H7 H H 0 0.831 -13.712 -19.013 +VTU H8 H8 H H 0 1.398 -12.728 -20.104 +VTU H9 H9 H H 0 1.521 -12.349 -18.576 +VTU H10 H10 H H 0 1.110 -15.808 -15.819 +VTU H11 H11 H H 0 2.190 -16.584 -16.678 +VTU H12 H12 H H 0 1.006 -15.818 -17.399 +VTU H13 H13 H H 0 5.240 -20.494 -18.650 +VTU H14 H14 H H 0 6.923 -21.951 -19.117 +VTU H15 H15 H H 0 9.950 -21.452 -20.124 +VTU H16 H16 H H 0 9.022 -22.560 -19.498 +VTU H17 H17 H H 0 10.055 -21.804 -18.577 +VTU H18 H18 H H 0 10.189 -17.884 -19.193 +VTU H19 H19 H H 0 10.731 -19.302 -19.470 +VTU H20 H20 H H 0 11.778 -18.445 -17.566 +VTU H21 H21 H H 0 10.899 -19.682 -17.114 +VTU H22 H22 H H 0 10.377 -18.208 -16.867 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VTU O1 O(C[6a]C[6a]2) +VTU C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VTU C3 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VTU C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VTU C6 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VTU O2 O(C[6a]C[6a]2) +VTU O3 O(C[6a]C[6a]2) +VTU O4 O(C[6a]C[6a]2) +VTU O5 O +VTU O6 O +VTU C1 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VTU C4 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VTU NA1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VTU CN1 C(N[6a]C[6a]2)(H)3 +VTU C7 C(CC[6a]HH)(H)3 +VTU C8 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VTU C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VTU C10 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VTU C11 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VTU C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VTU NA2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VTU CN2 C(N[6a]C[6a]2)(H)3 +VTU C13 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VTU C14 C(CC[6a]HH)(H)3 +VTU H1 H(C[6a]C[6a]2) +VTU H2 H(C[6a]C[6a]N[6a]) +VTU H3 H(CC[6a]CH) +VTU H4 H(CC[6a]CH) +VTU H7 H(CN[6a]HH) +VTU H8 H(CN[6a]HH) +VTU H9 H(CN[6a]HH) +VTU H10 H(CCHH) +VTU H11 H(CCHH) +VTU H12 H(CCHH) +VTU H13 H(C[6a]C[6a]2) +VTU H14 H(C[6a]C[6a]N[6a]) +VTU H15 H(CN[6a]HH) +VTU H16 H(CN[6a]HH) +VTU H17 H(CN[6a]HH) +VTU H18 H(CC[6a]CH) +VTU H19 H(CC[6a]CH) +VTU H20 H(CCHH) +VTU H21 H(CCHH) +VTU H22 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VTU O1 V SING n 1.62 0.03 1.62 0.03 +VTU O4 V SING n 1.62 0.03 1.62 0.03 +VTU O3 V SING n 1.94 0.15 1.94 0.15 +VTU V O2 SING n 1.94 0.15 1.94 0.15 +VTU V O6 DOUB n 1.62 0.03 1.62 0.03 +VTU V O5 DOUB n 1.62 0.03 1.62 0.03 +VTU C3 C5 DOUBLE y 1.358 0.0100 1.358 0.0100 +VTU C5 NA1 SINGLE y 1.351 0.0100 1.351 0.0100 +VTU C2 C3 SINGLE y 1.422 0.0106 1.422 0.0106 +VTU NA2 CN2 SINGLE n 1.474 0.0100 1.474 0.0100 +VTU NA1 CN1 SINGLE n 1.474 0.0100 1.474 0.0100 +VTU C4 NA1 SINGLE y 1.382 0.0100 1.382 0.0100 +VTU C12 NA2 SINGLE y 1.351 0.0100 1.351 0.0100 +VTU C11 NA2 SINGLE y 1.382 0.0100 1.382 0.0100 +VTU C10 C12 DOUBLE y 1.358 0.0100 1.358 0.0100 +VTU O1 C2 DOUBLE n 1.269 0.0109 1.269 0.0109 +VTU C2 C1 SINGLE y 1.443 0.0200 1.443 0.0200 +VTU C11 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +VTU C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 +VTU C8 C11 DOUBLE y 1.392 0.0120 1.392 0.0120 +VTU C9 C10 SINGLE y 1.422 0.0106 1.422 0.0106 +VTU C8 C9 SINGLE y 1.443 0.0200 1.443 0.0200 +VTU O4 C8 SINGLE n 1.249 0.0200 1.249 0.0200 +VTU O3 C9 DOUBLE n 1.269 0.0109 1.269 0.0109 +VTU C1 C4 DOUBLE y 1.392 0.0120 1.392 0.0120 +VTU C6 C4 SINGLE n 1.500 0.0100 1.500 0.0100 +VTU O2 C1 SINGLE n 1.249 0.0200 1.249 0.0200 +VTU C6 C7 SINGLE n 1.512 0.0200 1.512 0.0200 +VTU C3 H1 SINGLE n 1.085 0.0150 0.944 0.0127 +VTU C5 H2 SINGLE n 1.085 0.0150 0.941 0.0190 +VTU C6 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +VTU C6 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +VTU CN1 H7 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU CN1 H8 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU CN1 H9 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU C7 H10 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C7 H11 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C7 H12 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C10 H13 SINGLE n 1.085 0.0150 0.944 0.0127 +VTU C12 H14 SINGLE n 1.085 0.0150 0.941 0.0190 +VTU CN2 H15 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU CN2 H16 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU CN2 H17 SINGLE n 1.092 0.0100 0.971 0.0200 +VTU C13 H18 SINGLE n 1.092 0.0100 0.981 0.0200 +VTU C13 H19 SINGLE n 1.092 0.0100 0.981 0.0200 +VTU C14 H20 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C14 H21 SINGLE n 1.092 0.0100 0.970 0.0138 +VTU C14 H22 SINGLE n 1.092 0.0100 0.970 0.0138 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VTU V O1 C2 109.47 5.0 +VTU V O4 C8 109.47 5.0 +VTU V O3 C9 109.47 5.0 +VTU V O2 C1 109.47 5.0 +VTU C3 C2 O1 124.444 1.50 +VTU C3 C2 C1 118.643 1.50 +VTU O1 C2 C1 116.912 1.50 +VTU C5 C3 C2 120.574 1.50 +VTU C5 C3 H1 119.854 1.50 +VTU C2 C3 H1 119.573 1.50 +VTU C3 C5 NA1 121.729 1.50 +VTU C3 C5 H2 119.037 1.50 +VTU NA1 C5 H2 119.234 1.50 +VTU C4 C6 C7 112.502 1.50 +VTU C4 C6 H3 109.059 1.50 +VTU C4 C6 H4 109.059 1.50 +VTU C7 C6 H3 109.226 3.00 +VTU C7 C6 H4 109.226 3.00 +VTU H3 C6 H4 106.738 3.00 +VTU C2 C1 C4 119.887 1.50 +VTU C2 C1 O2 116.261 1.50 +VTU C4 C1 O2 123.852 2.85 +VTU NA1 C4 C1 119.500 1.50 +VTU NA1 C4 C6 119.531 3.00 +VTU C1 C4 C6 120.969 2.64 +VTU C5 NA1 CN1 119.260 1.50 +VTU C5 NA1 C4 119.666 1.50 +VTU CN1 NA1 C4 121.074 2.15 +VTU NA1 CN1 H7 109.458 1.50 +VTU NA1 CN1 H8 109.458 1.50 +VTU NA1 CN1 H9 109.458 1.50 +VTU H7 CN1 H8 109.413 3.00 +VTU H7 CN1 H9 109.413 3.00 +VTU H8 CN1 H9 109.413 3.00 +VTU C6 C7 H10 109.516 1.50 +VTU C6 C7 H11 109.516 1.50 +VTU C6 C7 H12 109.516 1.50 +VTU H10 C7 H11 109.418 1.57 +VTU H10 C7 H12 109.418 1.57 +VTU H11 C7 H12 109.418 1.57 +VTU C11 C8 C9 119.887 1.50 +VTU C11 C8 O4 123.852 2.85 +VTU C9 C8 O4 116.261 1.50 +VTU C10 C9 C8 118.643 1.50 +VTU C10 C9 O3 124.444 1.50 +VTU C8 C9 O3 116.912 1.50 +VTU C12 C10 C9 120.574 1.50 +VTU C12 C10 H13 119.854 1.50 +VTU C9 C10 H13 119.573 1.50 +VTU NA2 C11 C13 119.531 3.00 +VTU NA2 C11 C8 119.500 1.50 +VTU C13 C11 C8 120.969 2.64 +VTU NA2 C12 C10 121.729 1.50 +VTU NA2 C12 H14 119.234 1.50 +VTU C10 C12 H14 119.037 1.50 +VTU CN2 NA2 C12 119.260 1.50 +VTU CN2 NA2 C11 121.074 2.15 +VTU C12 NA2 C11 119.666 1.50 +VTU NA2 CN2 H15 109.458 1.50 +VTU NA2 CN2 H16 109.458 1.50 +VTU NA2 CN2 H17 109.458 1.50 +VTU H15 CN2 H16 109.413 3.00 +VTU H15 CN2 H17 109.413 3.00 +VTU H16 CN2 H17 109.413 3.00 +VTU C11 C13 C14 112.502 1.50 +VTU C11 C13 H18 109.059 1.50 +VTU C11 C13 H19 109.059 1.50 +VTU C14 C13 H18 109.226 3.00 +VTU C14 C13 H19 109.226 3.00 +VTU H18 C13 H19 106.738 3.00 +VTU C13 C14 H20 109.516 1.50 +VTU C13 C14 H21 109.516 1.50 +VTU C13 C14 H22 109.516 1.50 +VTU H20 C14 H21 109.418 1.57 +VTU H20 C14 H22 109.418 1.57 +VTU H21 C14 H22 109.418 1.57 +VTU O1 V O6 89.646 7.986 +VTU O1 V O3 89.646 7.986 +VTU O1 V O4 89.646 7.986 +VTU O1 V O5 167.611 8.927 +VTU O1 V O2 89.646 7.986 +VTU O6 V O3 168.529 10.065 +VTU O6 V O4 89.646 7.986 +VTU O6 V O5 89.646 7.986 +VTU O6 V O2 89.646 7.986 +VTU O3 V O4 89.646 7.986 +VTU O3 V O5 89.646 7.986 +VTU O3 V O2 89.646 7.986 +VTU O4 V O5 89.646 7.986 +VTU O4 V O2 168.529 10.065 +VTU O5 V O2 89.646 7.986 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VTU const_37 C2 C1 C4 NA1 0.000 0.0 1 +VTU const_40 O2 C1 C4 C6 0.000 0.0 1 +VTU const_33 C1 C4 NA1 C5 0.000 0.0 1 +VTU const_36 C6 C4 NA1 CN1 0.000 0.0 1 +VTU sp2_sp3_7 C5 NA1 CN1 H7 150.000 20.0 6 +VTU const_45 C11 C8 C9 C10 0.000 0.0 1 +VTU const_48 O4 C8 C9 O3 0.000 0.0 1 +VTU const_sp2_sp2_1 NA2 C11 C8 C9 0.000 0.0 1 +VTU const_sp2_sp2_4 C13 C11 C8 O4 0.000 0.0 1 +VTU const_17 C12 C10 C9 C8 0.000 0.0 1 +VTU const_20 H13 C10 C9 O3 0.000 0.0 1 +VTU const_13 C9 C10 C12 NA2 0.000 0.0 1 +VTU const_16 H13 C10 C12 H14 0.000 0.0 1 +VTU const_sp2_sp2_5 C8 C11 NA2 C12 0.000 0.0 1 +VTU const_sp2_sp2_8 C13 C11 NA2 CN2 0.000 0.0 1 +VTU sp2_sp3_14 NA2 C11 C13 C14 -90.000 20.0 6 +VTU const_sp2_sp2_9 C10 C12 NA2 C11 0.000 0.0 1 +VTU const_12 H14 C12 NA2 CN2 0.000 0.0 1 +VTU const_41 C4 C1 C2 C3 0.000 0.0 1 +VTU const_44 O2 C1 C2 O1 0.000 0.0 1 +VTU const_21 C1 C2 C3 C5 0.000 0.0 1 +VTU const_24 O1 C2 C3 H1 0.000 0.0 1 +VTU sp2_sp3_1 C12 NA2 CN2 H15 150.000 20.0 6 +VTU sp3_sp3_1 C11 C13 C14 H20 180.000 10.0 3 +VTU const_25 C2 C3 C5 NA1 0.000 0.0 1 +VTU const_28 H1 C3 C5 H2 0.000 0.0 1 +VTU const_29 C3 C5 NA1 C4 0.000 0.0 1 +VTU const_32 H2 C5 NA1 CN1 0.000 0.0 1 +VTU sp2_sp3_20 NA1 C4 C6 C7 -90.000 20.0 6 +VTU sp3_sp3_10 C4 C6 C7 H10 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VTU plan-1 C1 0.020 +VTU plan-1 C2 0.020 +VTU plan-1 C3 0.020 +VTU plan-1 C4 0.020 +VTU plan-1 C5 0.020 +VTU plan-1 C6 0.020 +VTU plan-1 CN1 0.020 +VTU plan-1 H1 0.020 +VTU plan-1 H2 0.020 +VTU plan-1 NA1 0.020 +VTU plan-1 O1 0.020 +VTU plan-1 O2 0.020 +VTU plan-2 C10 0.020 +VTU plan-2 C11 0.020 +VTU plan-2 C12 0.020 +VTU plan-2 C13 0.020 +VTU plan-2 C8 0.020 +VTU plan-2 C9 0.020 +VTU plan-2 CN2 0.020 +VTU plan-2 H13 0.020 +VTU plan-2 H14 0.020 +VTU plan-2 NA2 0.020 +VTU plan-2 O3 0.020 +VTU plan-2 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VTU ring-1 C2 YES +VTU ring-1 C3 YES +VTU ring-1 C5 YES +VTU ring-1 C1 YES +VTU ring-1 C4 YES +VTU ring-1 NA1 YES +VTU ring-2 C8 YES +VTU ring-2 C9 YES +VTU ring-2 C10 YES +VTU ring-2 C11 YES +VTU ring-2 C12 YES +VTU ring-2 NA2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VTU acedrg 289 "dictionary generator" +VTU acedrg_database 12 "data source" +VTU rdkit 2019.09.1 "Chemoinformatics tool" +VTU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VTU servalcat 0.4.62 'optimization tool' diff --git a/v/VV2.cif b/v/VV2.cif new file mode 100644 index 0000000000..52e5a88d39 --- /dev/null +++ b/v/VV2.cif @@ -0,0 +1,255 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VV2 VV2 vv2 NON-POLYMER 1 1 '.' + +data_comp_VV2 +_chem_comp.id VV2 +_chem_comp.name "Fe-S cluster" +_chem_comp.type non-polymer +_chem_comp.formula "Fe4 S3" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2023-04-05 +_chem_comp.pdbx_modified_date 2023-12-01 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 319.575 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code VV2 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 8ON3 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +VV2 S4 S1 S S 0 1 N N N N N N 98.179 10.164 81.799 S4 VV2 1 +VV2 S2 S2 S S 0 1 N N N N N N 95.347 7.737 82.407 S2 VV2 2 +VV2 S3 S3 S S 0 1 N N N N N N 95.698 9.951 79.534 S3 VV2 3 +VV2 FE2 FE1 FE FE 0 0 N N N N N N 95.053 9.610 81.921 FE2 VV2 4 +VV2 FE4 FE2 FE FE 0 0 N N N N N N 96.563 8.873 80.396 FE4 VV2 5 +VV2 FE3 FE3 FE FE 0 0 N N N N N N 96.645 9.501 83.628 FE3 VV2 6 +VV2 FE5 FE4 FE FE 0 0 N N N N N N 97.186 11.646 80.217 FE5 VV2 7 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +VV2 S4 FE5 SING N N 1 2.37 0.2 2.37 0.2 +VV2 S2 FE2 SING N N 2 2.33 0.1 2.33 0.1 +VV2 S3 FE5 SING N N 3 2.37 0.2 2.37 0.2 +VV2 S2 FE3 SING N N 4 2.37 0.2 2.37 0.2 +VV2 S3 FE3 SING N N 5 2.37 0.2 2.37 0.2 +VV2 FE3 S4 SING N N 6 2.37 0.2 2.37 0.2 +VV2 FE2 S3 SING N N 7 2.33 0.1 2.33 0.1 +VV2 S2 FE4 SING N N 8 2.33 0.1 2.33 0.1 +VV2 S2 FE5 SING N N 9 2.37 0.2 2.37 0.2 +VV2 S4 FE4 SING N N 10 2.33 0.1 2.33 0.1 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +VV2 InChI InChI 1.06 InChI=1S/4Fe.3S +VV2 InChIKey InChI 1.06 QQACTBFBZNWJMV-UHFFFAOYSA-N +VV2 SMILES_CANONICAL CACTVS 3.385 "S1[Fe][S]2([Fe]1)[Fe]S[Fe]2" +VV2 SMILES CACTVS 3.385 "S1[Fe][S]2([Fe]1)[Fe]S[Fe]2" +VV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4" +VV2 SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4" + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +VV2 'Create component' 2023-04-05 PDBE +VV2 'Initial release' 2023-12-06 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +VV2 S4 S 0.000 0.000 1 +VV2 S2 S 0.000 0.000 2 +VV2 S3 S 0.000 0.000 3 +VV2 FE2 Fe 0.000 0.000 4 +VV2 FE4 Fe 0.000 0.000 5 +VV2 FE3 Fe 0.000 0.000 6 +VV2 FE5 Fe 0.000 0.000 7 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +VV2 S4 FE5 SINGLE NONE 1 +VV2 S2 FE2 SINGLE NONE 2 +VV2 S3 FE5 SINGLE NONE 3 +VV2 S2 FE3 SINGLE NONE 4 +VV2 S3 FE3 SINGLE NONE 5 +VV2 FE3 S4 SINGLE NONE 6 +VV2 S3 FE2 SINGLE BEGINWEDGE 7 +VV2 S2 FE4 SINGLE NONE 8 +VV2 S2 FE5 SINGLE NONE 9 +VV2 S4 FE4 SINGLE BEGINWEDGE 10 + +_pdbe_chem_comp_substructure.comp_id VV2 +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles '[Fe]1[S@]2[Fe]3[S@@]4[Fe]S13[Fe]24' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.3S +_pdbe_chem_comp_substructure.substructure_inchikeys QQACTBFBZNWJMV-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +VV2 S4 S1 1 +VV2 S2 S1 1 +VV2 S3 S1 1 +VV2 FE2 S1 1 +VV2 FE4 S1 1 +VV2 FE3 S1 1 +VV2 FE5 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id VV2 +_pdbe_chem_comp_rdkit_properties.exactmw 319.656 +_pdbe_chem_comp_rdkit_properties.amw 319.581 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumAtoms 7 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 61.075 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.935 +_pdbe_chem_comp_rdkit_properties.CrippenMR 22.773 +_pdbe_chem_comp_rdkit_properties.chi0v 9.505 +_pdbe_chem_comp_rdkit_properties.chi1v 17.854 +_pdbe_chem_comp_rdkit_properties.chi2v 121.125 +_pdbe_chem_comp_rdkit_properties.chi3v 121.125 +_pdbe_chem_comp_rdkit_properties.chi4v 220.267 +_pdbe_chem_comp_rdkit_properties.chi0n 2.639 +_pdbe_chem_comp_rdkit_properties.chi1n 1.443 +_pdbe_chem_comp_rdkit_properties.chi2n 0.792 +_pdbe_chem_comp_rdkit_properties.chi3n 0.792 +_pdbe_chem_comp_rdkit_properties.chi4n 0.494 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.128 +_pdbe_chem_comp_rdkit_properties.kappa1 4.896 +_pdbe_chem_comp_rdkit_properties.kappa2 1.127 +_pdbe_chem_comp_rdkit_properties.kappa3 0.274 +_pdbe_chem_comp_rdkit_properties.Phi 0.789 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +VV2 UniChem PDBe F4S +VV2 UniChem PDBe SF3 +VV2 UniChem PDBe VV2 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +VV2 S4 -1.774 -0.194 0.282 ETKDGv3 1 +VV2 S2 0.808 -0.413 1.064 ETKDGv3 2 +VV2 S3 0.329 0.876 -1.136 ETKDGv3 3 +VV2 FE2 1.917 0.603 -0.073 ETKDGv3 4 +VV2 FE4 -1.438 0.790 -0.384 ETKDGv3 5 +VV2 FE3 -0.065 -0.499 1.417 ETKDGv3 6 +VV2 FE5 0.222 -1.164 -1.171 ETKDGv3 7 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VV2 S3 FE2 S2 101.535 5.0 +VV2 S2 FE4 S4 101.532 5.0 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VV2 servalcat 0.4.62 'optimization tool' diff --git a/v/VV6.cif b/v/VV6.cif new file mode 100644 index 0000000000..6beefacf02 --- /dev/null +++ b/v/VV6.cif @@ -0,0 +1,204 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VV6 VV6 . NON-POLYMER 29 17 . + +data_comp_VV6 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VV6 V02 V02 V V 5.00 -48.156 22.264 21.984 +VV6 V06 V06 V V 5.00 -53.041 27.506 21.549 +VV6 V05 V05 V V 6.00 -51.305 25.092 21.561 +VV6 V04 V04 V V 4.00 -52.692 22.101 21.321 +VV6 V03 V03 V V 4.00 -50.798 21.568 21.679 +VV6 V01 V01 V V 6.00 -47.613 20.751 25.006 +VV6 O01 O01 O O -1 -47.876 22.356 25.209 +VV6 O02 O02 O O -1 -47.805 20.328 26.952 +VV6 O03 O03 O O -1 -46.084 20.158 25.057 +VV6 O04 O04 O O -1 -48.885 19.747 24.753 +VV6 O05 O05 O O -2 -49.772 22.592 22.844 +VV6 O06 O06 O O -1 -47.131 23.708 22.554 +VV6 O07 O07 O O -2 -47.458 20.882 23.017 +VV6 O08 O08 O O -1 -52.140 28.659 22.268 +VV6 O09 O09 O O -1 -49.703 25.199 21.279 +VV6 O10 O10 O O -1 -53.947 28.179 20.373 +VV6 O11 O11 O O -1 -51.574 25.071 23.169 +VV6 O12 O12 O O -1 -53.811 21.848 19.857 +VV6 O13 O13 O O -2 -52.061 26.376 20.901 +VV6 O14 O14 O O -2 -51.883 23.721 20.896 +VV6 O15 O15 O O -1 -53.905 22.623 22.631 +VV6 O16 O16 O O -1 -54.015 26.809 22.655 +VV6 O17 O17 O O -2 -49.991 20.257 20.635 +VV6 H1 H1 H H 0 -48.719 22.495 25.351 +VV6 H2 H2 H H 0 -48.645 20.279 27.155 +VV6 H3 H3 H H 0 -46.111 19.296 25.130 +VV6 H4 H4 H H 0 -49.624 20.188 24.846 +VV6 H5 H5 H H 0 -47.651 24.322 22.875 +VV6 H6 H6 H H 0 -52.661 29.234 22.652 +VV6 H7 H7 H H 0 -49.569 25.614 20.531 +VV6 H8 H8 H H 0 -54.578 27.630 20.145 +VV6 H9 H9 H H 0 -52.364 24.754 23.325 +VV6 H10 H10 H H 0 -54.587 21.578 20.130 +VV6 H11 H11 H H 0 -54.713 22.514 22.336 +VV6 H12 H12 H H 0 -54.705 26.468 22.258 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VV6 O01 O(H) +VV6 O02 O(H) +VV6 O03 O(H) +VV6 O04 O(H) +VV6 O05 O +VV6 O06 O(H) +VV6 O07 O +VV6 O08 O(H) +VV6 O09 O(H) +VV6 O10 O(H) +VV6 O11 O(H) +VV6 O12 O(H) +VV6 O13 O +VV6 O14 O +VV6 O15 O(H) +VV6 O16 O(H) +VV6 O17 O +VV6 H1 H(O) +VV6 H2 H(O) +VV6 H3 H(O) +VV6 H4 H(O) +VV6 H5 H(O) +VV6 H6 H(O) +VV6 H7 H(O) +VV6 H8 H(O) +VV6 H9 H(O) +VV6 H10 H(O) +VV6 H11 H(O) +VV6 H12 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VV6 O12 V04 SING n 1.86 0.19 1.86 0.19 +VV6 O10 V06 SING n 1.63 0.04 1.63 0.04 +VV6 O13 V05 SING n 1.63 0.04 1.63 0.04 +VV6 O13 V06 SING n 1.63 0.04 1.63 0.04 +VV6 O14 V04 SING n 1.86 0.19 1.86 0.19 +VV6 O14 V05 SING n 1.63 0.04 1.63 0.04 +VV6 O17 V03 DOUB n 1.86 0.19 1.86 0.19 +VV6 O09 V05 SING n 1.63 0.04 1.63 0.04 +VV6 V04 V03 SING n 2.0 0.01 2.0 0.01 +VV6 V04 V03 SING n 2.0 0.01 2.0 0.01 +VV6 V04 O15 SING n 1.86 0.19 1.86 0.19 +VV6 V05 O11 SING n 1.63 0.04 1.63 0.04 +VV6 V06 O08 SING n 1.63 0.04 1.63 0.04 +VV6 V06 O16 SING n 1.63 0.04 1.63 0.04 +VV6 V03 O05 SING n 1.86 0.19 1.86 0.19 +VV6 V02 O05 SING n 1.86 0.19 1.86 0.19 +VV6 V02 O06 SING n 1.86 0.19 1.86 0.19 +VV6 V02 O07 SING n 1.86 0.19 1.86 0.19 +VV6 O07 V01 SING n 2.0 0.04 2.0 0.04 +VV6 O03 V01 SING n 1.64 0.03 1.64 0.03 +VV6 O04 V01 SING n 1.64 0.03 1.64 0.03 +VV6 V01 O01 SING n 1.64 0.03 1.64 0.03 +VV6 V01 O02 SING n 2.0 0.04 2.0 0.04 +VV6 O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O02 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O03 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O04 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O06 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O08 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O09 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O10 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O11 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O12 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O15 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +VV6 O16 H12 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VV6 V04 O12 H10 109.47 5.0 +VV6 V04 O15 H11 109.47 5.0 +VV6 V06 O10 H8 109.47 5.0 +VV6 V06 O08 H6 109.47 5.0 +VV6 V06 O16 H12 109.47 5.0 +VV6 V05 O09 H7 109.47 5.0 +VV6 V05 O11 H9 109.47 5.0 +VV6 V02 O06 H5 109.47 5.0 +VV6 V01 O03 H3 109.47 5.0 +VV6 V01 O04 H4 109.47 5.0 +VV6 V01 O01 H1 109.47 5.0 +VV6 V01 O02 H2 109.47 5.0 +VV6 O04 V01 O03 119.941 9.227 +VV6 O04 V01 O07 90.478 6.018 +VV6 O04 V01 O02 90.478 6.018 +VV6 O04 V01 O01 119.941 9.227 +VV6 O03 V01 O07 90.478 6.018 +VV6 O03 V01 O02 90.478 6.018 +VV6 O03 V01 O01 119.941 9.227 +VV6 O07 V01 O02 165.064 6.072 +VV6 O07 V01 O01 90.478 6.018 +VV6 O02 V01 O01 90.478 6.018 +VV6 O05 V02 O06 101.532 5.0 +VV6 O05 V02 O07 101.535 5.0 +VV6 O06 V02 O07 101.535 5.0 +VV6 O17 V03 O05 120.001 5.0 +VV6 O12 V04 O14 101.535 5.0 +VV6 O12 V04 O15 101.535 5.0 +VV6 O14 V04 O15 101.532 5.0 +VV6 O11 V05 O14 109.435 2.647 +VV6 O11 V05 O09 109.435 2.647 +VV6 O11 V05 O13 109.435 2.647 +VV6 O14 V05 O09 109.435 2.647 +VV6 O14 V05 O13 109.435 2.647 +VV6 O09 V05 O13 109.435 2.647 +VV6 O10 V06 O13 109.435 2.647 +VV6 O10 V06 O16 109.435 2.647 +VV6 O10 V06 O08 109.435 2.647 +VV6 O13 V06 O16 109.435 2.647 +VV6 O13 V06 O08 109.435 2.647 +VV6 O16 V06 O08 109.435 2.647 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VV6 acedrg 290 "dictionary generator" +VV6 acedrg_database 12 "data source" +VV6 rdkit 2019.09.1 "Chemoinformatics tool" +VV6 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VV6 servalcat 0.4.62 'optimization tool' diff --git a/v/VVB.cif b/v/VVB.cif new file mode 100644 index 0000000000..a9c41a643f --- /dev/null +++ b/v/VVB.cif @@ -0,0 +1,80 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VVB VVB bis(oxidanyl)vanadium NON-POLYMER 4 2 . + +data_comp_VVB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VVB V5 V5 V V 2.00 -6.365 17.130 2.117 +VVB O12 O12 O O -1 -5.700 18.851 2.361 +VVB O13 O13 O O -1 -7.232 16.262 3.515 +VVB H1 H1 H H 0 -6.360 19.406 2.439 +VVB H2 H2 H H 0 -8.089 16.329 3.408 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VVB O12 O(H) +VVB O13 O(H) +VVB H1 H(O) +VVB H2 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VVB V5 O12 SING n 1.86 0.19 1.86 0.19 +VVB V5 O13 SING n 1.86 0.19 1.86 0.19 +VVB O12 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +VVB O13 H2 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VVB V5 O12 H1 109.47 5.0 +VVB V5 O13 H2 109.47 5.0 +VVB O12 V5 O13 120.001 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VVB acedrg 289 "dictionary generator" +VVB acedrg_database 12 "data source" +VVB rdkit 2019.09.1 "Chemoinformatics tool" +VVB servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VVB servalcat 0.4.62 'optimization tool' diff --git a/v/VVO.cif b/v/VVO.cif new file mode 100644 index 0000000000..5ff47d13b0 --- /dev/null +++ b/v/VVO.cif @@ -0,0 +1,203 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VVO VVO vvo NON-POLYMER 1 1 '.' + +data_comp_VVO +_chem_comp.id VVO +_chem_comp.name oxovanadium(2+) +_chem_comp.type NON-POLYMER +_chem_comp.formula "O V" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge 2 +_chem_comp.pdbx_initial_date 2017-08-09 +_chem_comp.pdbx_modified_date 2017-09-01 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 66.941 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code VVO +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 6ALR +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +VVO O1 O1 O O 0 1 N N N N N N 68.962 5.722 78.627 O1 VVO 1 +VVO V1 V1 V V 2 1 N N N N N N 67.154 5.363 78.391 V1 VVO 2 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +VVO V1 O1 DOUB N N 1 2.19 0.2 2.19 0.2 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +VVO SMILES ACDLabs 12.01 O=[V+2] +VVO InChI InChI 1.03 InChI=1S/O.V/q;+2 +VVO InChIKey InChI 1.03 MHHDXUNFNAZUGB-UHFFFAOYSA-N +VVO SMILES_CANONICAL CACTVS 3.385 O=[V++] +VVO SMILES CACTVS 3.385 O=[V++] +VVO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O=[V+2] +VVO SMILES "OpenEye OEToolkits" 2.0.6 O=[V+2] + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +VVO "SYSTEMATIC NAME" ACDLabs 12.01 oxovanadium(2+) +VVO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 oxidanylidenevanadium(2+) + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +VVO 'Create component' 2017-08-09 RCSB +VVO 'Initial release' 2017-09-06 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +VVO O1 O 3.000 0.000 1 +VVO V1 V 4.500 0.000 2 + +_pdbe_chem_comp_bond_depiction.comp_id VVO +_pdbe_chem_comp_bond_depiction.atom_id_1 V1 +_pdbe_chem_comp_bond_depiction.atom_id_2 O1 +_pdbe_chem_comp_bond_depiction.value_order DOUBLE +_pdbe_chem_comp_bond_depiction.bond_dir NONE +_pdbe_chem_comp_bond_depiction.pdbx_ordinal 1 + +_pdbe_chem_comp_rdkit_properties.comp_id VVO +_pdbe_chem_comp_rdkit_properties.exactmw 65.941 +_pdbe_chem_comp_rdkit_properties.amw 66.941 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumAtoms 2 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 21.869 +_pdbe_chem_comp_rdkit_properties.tpsa 17.070 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.121 +_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 +_pdbe_chem_comp_rdkit_properties.chi0v 2.252 +_pdbe_chem_comp_rdkit_properties.chi1v 0.753 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 0.855 +_pdbe_chem_comp_rdkit_properties.chi1n 0.183 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.384 +_pdbe_chem_comp_rdkit_properties.kappa1 2.384 +_pdbe_chem_comp_rdkit_properties.kappa2 1.384 +_pdbe_chem_comp_rdkit_properties.kappa3 0.986 +_pdbe_chem_comp_rdkit_properties.Phi 1.651 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +VVO UniChem PDBe VVO +VVO UniChem ChEBI 30046 +VVO UniChem PubChem 34008 +VVO UniChem ACTor 20644-97-7 +VVO UniChem 'Probes And Drugs' PD162532 +VVO UniChem 'EPA CompTox Dashboard' DTXSID30174682 +VVO UniChem BRENDA 107472 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +VVO O1 0.880 0.000 0.000 ETKDGv3 1 +VVO V1 -0.880 0.000 0.000 ETKDGv3 2 + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VVO servalcat 0.4.62 'optimization tool' diff --git a/v/VVU.cif b/v/VVU.cif new file mode 100644 index 0000000000..64088a1ff9 --- /dev/null +++ b/v/VVU.cif @@ -0,0 +1,263 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VVU VVU "dirhodium (II) tetraacetate" NON-POLYMER 32 16 . + +data_comp_VVU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VVU RH1 RH1 RH RH 4.00 40.191 -3.814 17.778 +VVU RH2 RH2 RH RH 4.00 41.603 -2.497 18.360 +VVU C1 C1 C CH1 0 42.383 -3.471 15.178 +VVU C2 C2 C CH3 0 43.428 -4.426 14.806 +VVU C3 C3 C CH1 0 39.097 -0.701 16.877 +VVU C4 C4 C CH3 0 39.129 -0.138 15.527 +VVU C5 C5 C CH1 0 42.699 -5.612 19.254 +VVU C6 C6 C CH3 0 42.672 -6.179 20.603 +VVU C7 C7 C CH1 0 39.410 -2.840 20.964 +VVU O2 O2 O OC -1 42.598 -2.739 16.352 +VVU O3 O3 O OC -1 39.194 -3.570 19.788 +VVU O4 O4 O OC -1 40.549 -2.307 20.347 +VVU O1 O1 O OC -1 41.244 -4.004 15.795 +VVU O0 O0 O OC -1 41.463 -5.482 18.608 +VVU O9 O9 O OC -1 42.818 -4.219 19.166 +VVU O7 O7 O OC -1 38.978 -2.094 16.969 +VVU O8 O8 O OC -1 40.331 -0.829 17.528 +VVU C8 C8 C CH3 0 38.366 -1.885 21.338 +VVU H1 H1 H H 0 42.144 -2.888 14.436 +VVU H2 H2 H H 0 43.063 -5.077 14.184 +VVU H3 H3 H H 0 43.747 -4.881 15.602 +VVU H4 H4 H H 0 44.164 -3.951 14.386 +VVU H5 H5 H H 0 38.444 -0.252 17.442 +VVU H6 H6 H H 0 38.309 -0.370 15.061 +VVU H7 H7 H H 0 39.890 -0.501 15.045 +VVU H8 H8 H H 0 39.210 0.828 15.582 +VVU H9 H9 H H 0 43.350 -6.059 18.686 +VVU H10 H10 H H 0 42.291 -7.071 20.570 +VVU H11 H11 H H 0 42.130 -5.615 21.179 +VVU H12 H12 H H 0 43.577 -6.224 20.951 +VVU H13 H13 H H 0 39.649 -3.424 21.704 +VVU H14 H14 H H 0 37.529 -2.359 21.469 +VVU H15 H15 H H 0 38.261 -1.229 20.630 +VVU H16 H16 H H 0 38.619 -1.438 22.162 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VVU C1 C(CH3)(H)(O)2 +VVU C2 C(CHOO)(H)3 +VVU C3 C(CH3)(H)(O)2 +VVU C4 C(CHOO)(H)3 +VVU C5 C(CH3)(H)(O)2 +VVU C6 C(CHOO)(H)3 +VVU C7 C(CH3)(H)(O)2 +VVU O2 O(CCHO) +VVU O3 O(CCHO) +VVU O4 O(CCHO) +VVU O1 O(CCHO) +VVU O0 O(CCHO) +VVU O9 O(CCHO) +VVU O7 O(CCHO) +VVU O8 O(CCHO) +VVU C8 C(CHOO)(H)3 +VVU H1 H(CCOO) +VVU H2 H(CCHH) +VVU H3 H(CCHH) +VVU H4 H(CCHH) +VVU H5 H(CCOO) +VVU H6 H(CCHH) +VVU H7 H(CCHH) +VVU H8 H(CCHH) +VVU H9 H(CCOO) +VVU H10 H(CCHH) +VVU H11 H(CCHH) +VVU H12 H(CCHH) +VVU H13 H(CCOO) +VVU H14 H(CCHH) +VVU H15 H(CCHH) +VVU H16 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VVU O1 RH1 SING n 2.29 0.16 2.29 0.16 +VVU O2 RH2 SING n 2.29 0.16 2.29 0.16 +VVU O7 RH1 SING n 2.29 0.16 2.29 0.16 +VVU O8 RH2 SING n 2.29 0.16 2.29 0.16 +VVU RH1 RH2 SING n 2.35 0.10 2.35 0.10 +VVU RH1 O0 SING n 2.29 0.16 2.29 0.16 +VVU RH1 O3 SING n 2.29 0.16 2.29 0.16 +VVU RH2 O9 SING n 2.29 0.16 2.29 0.16 +VVU RH2 O4 SING n 2.29 0.16 2.29 0.16 +VVU C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +VVU C1 O1 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C1 O2 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 +VVU C3 O7 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C3 O8 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C5 O0 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C5 O9 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C5 C6 SINGLE n 1.467 0.0200 1.467 0.0200 +VVU C7 O3 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C7 O4 SINGLE n 1.416 0.0200 1.416 0.0200 +VVU C7 C8 SINGLE n 1.467 0.0200 1.467 0.0200 +VVU C1 H1 SINGLE n 1.092 0.0100 0.973 0.0153 +VVU C2 H2 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C2 H3 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C2 H4 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C3 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +VVU C4 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C4 H7 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C4 H8 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C5 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +VVU C6 H10 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C6 H11 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C6 H12 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C7 H13 SINGLE n 1.092 0.0100 0.973 0.0153 +VVU C8 H14 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C8 H15 SINGLE n 1.092 0.0100 0.971 0.0142 +VVU C8 H16 SINGLE n 1.092 0.0100 0.971 0.0142 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VVU RH1 O1 C1 180.00 5.0 +VVU RH1 O7 C3 180.00 5.0 +VVU RH1 O0 C5 180.00 5.0 +VVU RH1 O3 C7 180.00 5.0 +VVU RH2 O2 C1 180.00 5.0 +VVU RH2 O8 C3 180.00 5.0 +VVU RH2 O9 C5 180.00 5.0 +VVU RH2 O4 C7 180.00 5.0 +VVU C2 C1 O1 113.213 3.00 +VVU C2 C1 O2 113.213 3.00 +VVU C2 C1 H1 109.125 3.00 +VVU O1 C1 O2 107.236 3.00 +VVU O1 C1 H1 109.287 3.00 +VVU O2 C1 H1 109.287 3.00 +VVU C1 C2 H2 109.125 3.00 +VVU C1 C2 H3 109.125 3.00 +VVU C1 C2 H4 109.125 3.00 +VVU H2 C2 H3 109.512 1.50 +VVU H2 C2 H4 109.512 1.50 +VVU H3 C2 H4 109.512 1.50 +VVU C4 C3 O7 113.213 3.00 +VVU C4 C3 O8 113.213 3.00 +VVU C4 C3 H5 109.125 3.00 +VVU O7 C3 O8 107.236 3.00 +VVU O7 C3 H5 109.287 3.00 +VVU O8 C3 H5 109.287 3.00 +VVU C3 C4 H6 109.125 3.00 +VVU C3 C4 H7 109.125 3.00 +VVU C3 C4 H8 109.125 3.00 +VVU H6 C4 H7 109.512 1.50 +VVU H6 C4 H8 109.512 1.50 +VVU H7 C4 H8 109.512 1.50 +VVU O0 C5 O9 107.236 3.00 +VVU O0 C5 C6 113.213 3.00 +VVU O0 C5 H9 109.287 3.00 +VVU O9 C5 C6 113.213 3.00 +VVU O9 C5 H9 109.287 3.00 +VVU C6 C5 H9 109.125 3.00 +VVU C5 C6 H10 109.125 3.00 +VVU C5 C6 H11 109.125 3.00 +VVU C5 C6 H12 109.125 3.00 +VVU H10 C6 H11 109.512 1.50 +VVU H10 C6 H12 109.512 1.50 +VVU H11 C6 H12 109.512 1.50 +VVU O3 C7 O4 107.236 3.00 +VVU O3 C7 C8 113.213 3.00 +VVU O3 C7 H13 109.287 3.00 +VVU O4 C7 C8 113.213 3.00 +VVU O4 C7 H13 109.287 3.00 +VVU C8 C7 H13 109.125 3.00 +VVU C7 C8 H14 109.125 3.00 +VVU C7 C8 H15 109.125 3.00 +VVU C7 C8 H16 109.125 3.00 +VVU H14 C8 H15 109.512 1.50 +VVU H14 C8 H16 109.512 1.50 +VVU H15 C8 H16 109.512 1.50 +VVU O1 RH1 O7 90.0 5.0 +VVU O1 RH1 O3 180.0 5.0 +VVU O1 RH1 O0 90.0 5.0 +VVU O7 RH1 O3 90.0 5.0 +VVU O7 RH1 O0 180.0 5.0 +VVU O3 RH1 O0 90.0 5.0 +VVU O4 RH2 O2 180.0 5.0 +VVU O4 RH2 O8 90.0 5.0 +VVU O4 RH2 O9 90.0 5.0 +VVU O2 RH2 O8 90.0 5.0 +VVU O2 RH2 O9 90.0 5.0 +VVU O8 RH2 O9 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VVU sp3_sp3_4 O1 C1 C2 H2 60.000 10.0 3 +VVU sp3_sp3_13 O7 C3 C4 H6 60.000 10.0 3 +VVU sp3_sp3_22 O0 C5 C6 H10 60.000 10.0 3 +VVU sp3_sp3_31 O3 C7 C8 H14 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +VVU chir_1 C1 O1 O2 C2 both +VVU chir_2 C3 O7 O8 C4 both +VVU chir_3 C5 O0 O9 C6 both +VVU chir_4 C7 O3 O4 C8 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VVU acedrg 288 "dictionary generator" +VVU acedrg_database 12 "data source" +VVU rdkit 2019.09.1 "Chemoinformatics tool" +VVU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +VVU servalcat 0.4.62 'optimization tool' diff --git a/w/WCC.cif b/w/WCC.cif index ce89638670..3227409651 100644 --- a/w/WCC.cif +++ b/w/WCC.cif @@ -7,80 +7,253 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WCC WCC 'FE(3)-NI(1)-S(4) CLUSTER ' NON-POLYMER 12 8 . +WCC WCC wcc NON-POLYMER 1 1 '.' data_comp_WCC +_chem_comp.id WCC +_chem_comp.name "FE(3)-NI(1)-S(4) CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe3 Ni S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "C CLUSTER CUBANE" +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2001-08-22 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 354.488 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code WCC +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1JQK +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -WCC HS4 H H 0.000 0.000 0.000 0.000 -WCC S4 S ST 0.000 -1.164 0.027 0.406 -WCC NI NI NI 0.000 -3.080 0.012 -0.898 -WCC FE3 FE FE 0.000 -2.677 1.624 0.003 -WCC FE1 FE FE 0.000 -2.678 -1.623 0.235 -WCC S3 S ST 0.000 -3.769 -2.065 -1.694 -WCC HS3 H H 0.000 -3.450 -2.714 -2.694 -WCC FE4 FE FE 0.000 -5.074 -0.255 -1.429 -WCC S2 S ST 0.000 -4.073 0.025 0.466 -WCC HS2 H H 0.000 -4.748 0.098 1.495 -WCC S1 S ST 0.000 -4.358 1.882 -1.475 -WCC HS1 H H 0.000 -4.178 2.469 -2.545 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -WCC HS4 n/a S4 START -WCC S4 HS4 FE1 . -WCC NI S4 . . -WCC FE3 S4 . . -WCC FE1 S4 S3 . -WCC S3 FE1 FE4 . -WCC HS3 S3 . . -WCC FE4 S3 S1 . -WCC S2 FE4 HS2 . -WCC HS2 S2 . . -WCC S1 FE4 HS1 . -WCC HS1 S1 . END -WCC NI S1 . ADD -WCC NI S3 . ADD -WCC FE1 S2 . ADD -WCC FE3 S1 . ADD -WCC FE3 S2 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +WCC NI NI NI NI 0 0 N N N N N N 2.701 54.986 83.835 NI WCC 1 +WCC FE1 FE1 FE FE 0 0 N N N N N N 3.613 57.354 85.082 FE1 WCC 2 +WCC FE3 FE3 FE FE 0 0 N N N N N N 3.736 56.977 82.393 FE3 WCC 3 +WCC FE4 FE4 FE FE 0 0 N N N N N N 1.351 57.470 83.626 FE4 WCC 4 +WCC S1 S1 S S 0 1 N N N N N N 1.736 55.908 82.016 S1 WCC 5 +WCC S2 S2 S S 0 1 N N N N N N 3.139 58.874 83.546 S2 WCC 6 +WCC S3 S3 S S 0 1 N N N N N N 1.577 56.429 85.611 S3 WCC 7 +WCC S4 S4 S S 0 1 N N N N N N 4.819 55.765 83.939 S4 WCC 8 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WCC NI S1 single 2.300 0.020 2.300 0.020 -WCC NI S3 single 2.300 0.020 2.300 0.020 -WCC NI S4 single 2.300 0.020 2.300 0.020 -WCC FE1 S2 single 2.135 0.020 2.135 0.020 -WCC S3 FE1 single 2.135 0.020 2.135 0.020 -WCC FE1 S4 single 2.135 0.020 2.135 0.020 -WCC FE3 S1 single 2.135 0.020 2.135 0.020 -WCC FE3 S2 single 2.135 0.020 2.135 0.020 -WCC FE3 S4 single 2.135 0.020 2.135 0.020 -WCC S1 FE4 single 2.135 0.020 2.135 0.020 -WCC S2 FE4 single 2.135 0.020 2.135 0.020 -WCC FE4 S3 single 2.135 0.020 2.135 0.020 -WCC HS1 S1 single 1.338 0.010 1.171 0.208 -WCC HS2 S2 single 1.338 0.010 1.171 0.208 -WCC HS3 S3 single 1.338 0.010 1.171 0.208 -WCC S4 HS4 single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +WCC NI S1 SING N N 1 2.28 0.04 2.28 0.04 +WCC NI S3 SING N N 2 0.00 0.00 0.00 0.00 +WCC NI S4 SING N N 3 2.28 0.04 2.28 0.04 +WCC FE1 S2 SING N N 4 2.27 0.04 2.27 0.04 +WCC FE1 S3 SING N N 5 2.27 0.04 2.27 0.04 +WCC FE1 S4 SING N N 6 2.27 0.04 2.27 0.04 +WCC FE3 S1 SING N N 7 2.27 0.04 2.27 0.04 +WCC FE3 S2 SING N N 8 2.28 0.04 2.28 0.04 +WCC FE3 S4 SING N N 9 2.28 0.04 2.28 0.04 +WCC FE4 S1 SING N N 10 2.27 0.04 2.27 0.04 +WCC FE4 S2 SING N N 11 2.28 0.04 2.28 0.04 +WCC FE4 S3 SING N N 12 2.28 0.04 2.28 0.04 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +WCC InChI InChI 1.06 InChI=1S/3Fe.Ni.4S +WCC InChIKey InChI 1.06 SEEZYPKDPRYISB-UHFFFAOYSA-N +WCC SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Ni]2 +WCC SMILES CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Ni]2 +WCC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ni]45" +WCC SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ni]45" + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id WCC +_pdbx_chem_comp_synonyms.name "C CLUSTER CUBANE" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +WCC 'Modify synonyms' 2020-06-11 PDBE +WCC 'Modify descriptor' 2023-09-23 RCSB + +_pdbe_chem_comp_synonyms.comp_id WCC +_pdbe_chem_comp_synonyms.name 'C CLUSTER CUBANE' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +WCC NI Ni 0.000 0.000 1 +WCC FE1 Fe 0.394 2.138 2 +WCC FE3 Fe 1.894 0.638 3 +WCC FE4 Fe 1.500 1.500 4 +WCC S1 S 1.500 0.000 5 +WCC S2 S 1.894 2.138 6 +WCC S3 S 0.000 1.500 7 +WCC S4 S 0.394 0.638 8 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +WCC NI S1 SINGLE NONE 1 +WCC NI S3 SINGLE NONE 2 +WCC NI S4 SINGLE NONE 3 +WCC FE1 S2 SINGLE NONE 4 +WCC S3 FE1 SINGLE BEGINWEDGE 5 +WCC S4 FE1 SINGLE BEGINDASH 6 +WCC S1 FE3 SINGLE BEGINWEDGE 7 +WCC FE3 S2 SINGLE NONE 8 +WCC FE3 S4 SINGLE NONE 9 +WCC FE4 S1 SINGLE NONE 10 +WCC FE4 S2 SINGLE NONE 11 +WCC FE4 S3 SINGLE NONE 12 + +_pdbe_chem_comp_substructure.comp_id WCC +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles '[S]12[Fe]3[S@]4[Fe]1[S@]1[Fe]2[S@@]3[Ni]41' +_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/3Fe.Ni.4S +_pdbe_chem_comp_substructure.substructure_inchikeys SEEZYPKDPRYISB-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +WCC NI S1 1 +WCC FE1 S1 1 +WCC FE3 S1 1 +WCC FE4 S1 1 +WCC S1 S1 1 +WCC S2 S1 1 +WCC S3 S1 1 +WCC S4 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id WCC +_pdbe_chem_comp_rdkit_properties.exactmw 353.628 +_pdbe_chem_comp_rdkit_properties.amw 354.496 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 0 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumAtoms 8 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 64.931 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.583 +_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 +_pdbe_chem_comp_rdkit_properties.chi0v 10.576 +_pdbe_chem_comp_rdkit_properties.chi1v 20.859 +_pdbe_chem_comp_rdkit_properties.chi2v 144.924 +_pdbe_chem_comp_rdkit_properties.chi3v 144.924 +_pdbe_chem_comp_rdkit_properties.chi4v 305.267 +_pdbe_chem_comp_rdkit_properties.chi0n 3.010 +_pdbe_chem_comp_rdkit_properties.chi1n 1.686 +_pdbe_chem_comp_rdkit_properties.chi2n 0.947 +_pdbe_chem_comp_rdkit_properties.chi3n 0.947 +_pdbe_chem_comp_rdkit_properties.chi4n 0.653 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.452 +_pdbe_chem_comp_rdkit_properties.kappa1 5.240 +_pdbe_chem_comp_rdkit_properties.kappa2 1.239 +_pdbe_chem_comp_rdkit_properties.kappa3 0.255 +_pdbe_chem_comp_rdkit_properties.Phi 0.812 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +WCC UniChem PDBe WCC +WCC UniChem ChEBI 61258 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +WCC NI -0.999 1.773 -0.325 ETKDGv3 1 +WCC FE1 1.361 0.372 -0.373 ETKDGv3 2 +WCC FE3 -0.936 -0.802 -1.028 ETKDGv3 3 +WCC FE4 -0.439 -0.117 1.464 ETKDGv3 4 +WCC S1 -0.196 -0.389 -1.454 ETKDGv3 5 +WCC S2 1.564 -1.333 0.347 ETKDGv3 6 +WCC S3 -0.961 -0.759 1.003 ETKDGv3 7 +WCC S4 0.606 1.255 0.366 ETKDGv3 8 loop_ _chem_comp_angle.comp_id @@ -89,84 +262,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WCC HS4 S4 NI 109.500 3.000 -WCC HS4 S4 FE3 109.500 3.000 -WCC HS4 S4 FE1 109.500 3.000 -WCC NI S4 FE3 109.500 3.000 -WCC NI S4 FE1 109.500 3.000 -WCC FE3 S4 FE1 109.500 3.000 -WCC S4 NI S1 120.000 3.000 -WCC S4 NI S3 120.000 3.000 -WCC S1 NI S3 120.000 3.000 -WCC S4 FE3 S1 144.000 3.000 -WCC S4 FE3 S2 90.000 3.000 -WCC S1 FE3 S2 90.000 3.000 -WCC S4 FE1 S3 120.000 3.000 -WCC S4 FE1 S2 90.000 3.000 -WCC S3 FE1 S2 90.000 3.000 -WCC FE1 S3 HS3 109.500 3.000 -WCC FE1 S3 FE4 109.500 3.000 -WCC FE1 S3 NI 109.500 3.000 -WCC HS3 S3 FE4 109.500 3.000 -WCC HS3 S3 NI 109.500 3.000 -WCC FE4 S3 NI 109.500 3.000 -WCC S3 FE4 S2 90.000 3.000 -WCC S3 FE4 S1 120.000 3.000 -WCC S2 FE4 S1 90.000 3.000 -WCC FE4 S2 HS2 109.500 3.000 -WCC FE4 S2 FE1 109.500 3.000 -WCC FE4 S2 FE3 109.500 3.000 -WCC FE1 S2 FE3 109.500 3.000 -WCC HS2 S2 FE1 109.500 3.000 -WCC HS2 S2 FE3 109.500 3.000 -WCC FE4 S1 HS1 109.500 3.000 -WCC FE4 S1 NI 109.500 3.000 -WCC FE4 S1 FE3 109.500 3.000 -WCC NI S1 FE3 109.500 3.000 -WCC HS1 S1 NI 109.500 3.000 -WCC HS1 S1 FE3 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -WCC var_1 FE3 S4 NI S1 0.000 20.000 1 -WCC var_2 FE3 S1 NI S4 0.000 20.000 1 -WCC var_3 FE4 S3 NI S1 0.000 20.000 1 -WCC var_4 NI S4 FE3 S2 0.000 20.000 1 -WCC var_5 NI S1 FE3 S2 0.000 20.000 1 -WCC var_6 FE1 S2 FE3 S4 0.000 20.000 1 -WCC var_7 NI S4 FE1 S2 0.000 20.000 1 -WCC var_8 FE3 S2 FE1 S4 0.000 20.000 1 -WCC var_9 FE4 S3 FE1 S2 0.000 20.000 1 -WCC var_10 FE1 S3 FE4 S2 0.000 20.000 1 -WCC var_11 FE1 S2 FE4 S3 0.000 20.000 1 -WCC var_12 NI S1 FE4 S3 0.000 20.000 1 +WCC S4 FE1 S3 109.495 7.609 +WCC S4 FE1 S2 109.495 7.609 +WCC S3 FE1 S2 109.495 7.609 +WCC S4 FE3 S1 109.495 7.609 +WCC S4 FE3 S2 109.495 7.609 +WCC S1 FE3 S2 109.495 7.609 +WCC S1 FE4 S3 109.495 7.609 +WCC S1 FE4 S2 109.495 7.609 +WCC S3 FE4 S2 109.495 7.609 +WCC S4 NI S1 109.471 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -WCC chir_01 S1 NI FE3 FE4 positiv . . . . . -WCC chir_02 S2 FE1 FE3 FE4 negativ . . . . . -WCC chir_03 S3 NI FE1 FE4 negativ . . . . . -WCC chir_04 S4 NI FE1 FE3 positiv . . . . . -WCC chir_05 NI . . S4 cross3 S1 S3 . . . -WCC chir_06 FE1 S2 . S4 cross3 S3 . . . . -WCC chir_07 FE3 S2 . S4 cross5 . . S1 . . -WCC chir_08 FE4 S2 . S3 cross3 S1 . . . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WCC servalcat 0.4.62 'optimization tool' diff --git a/w/WCO.cif b/w/WCO.cif new file mode 100644 index 0000000000..089a0f552c --- /dev/null +++ b/w/WCO.cif @@ -0,0 +1,434 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WCO WCO "Co-substituted alpha-Keggin" NON-POLYMER 40 40 . + +data_comp_WCO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WCO W12 W12 W W 10.00 44.332 2.244 24.640 +WCO W13 W13 W W 11.00 44.890 4.002 21.987 +WCO W14 W14 W W 10.00 42.672 3.988 25.419 +WCO W15 W15 W W 11.00 43.230 5.718 22.827 +WCO W16 W16 W W 11.00 42.899 4.698 20.509 +WCO W17 W17 W W 11.00 41.903 1.691 20.191 +WCO W18 W18 W W 11.00 41.446 0.258 22.339 +WCO W19 W19 W W 10.00 41.913 1.559 25.206 +WCO W20 W20 W W 11.00 40.259 4.950 23.611 +WCO W21 W21 W W 11.00 39.930 3.933 21.309 +WCO W22 W22 W W 11.00 39.487 2.537 23.408 +WCO CO1 CO1 CO CO 9.00 44.029 0.756 21.616 +WCO O40 O40 O O -2 45.840 1.790 25.378 +WCO O41 O41 O O -2 45.223 3.228 23.512 +WCO O42 O42 O O -2 46.603 4.194 21.750 +WCO O43 O43 O O -2 44.272 3.476 25.869 +WCO O44 O44 O O -2 44.958 5.608 22.656 +WCO O45 O45 O O -2 44.636 4.622 20.376 +WCO O46 O46 O O -2 43.527 1.089 25.669 +WCO O47 O47 O O -2 41.895 2.799 26.430 +WCO O48 O48 O O -2 42.741 5.011 26.825 +WCO O49 O49 O O -2 43.359 5.304 24.512 +WCO O50 O50 O O -2 43.505 7.374 23.284 +WCO O51 O51 O O -2 43.001 6.296 21.199 +WCO O52 O52 O O -2 42.906 5.456 18.942 +WCO O53 O53 O O -2 42.672 3.173 19.699 +WCO O54 O54 O O -2 41.388 1.417 18.551 +WCO O55 O55 O O -2 41.018 0.258 20.647 +WCO O56 O56 O O -2 40.548 -1.223 22.508 +WCO O57 O57 O O -2 41.750 0.265 24.053 +WCO O58 O58 O O -2 41.335 0.458 26.423 +WCO O59 O59 O O 0 42.711 2.736 24.198 +WCO O60 O60 O OP -1 43.150 4.115 22.132 +WCO O61 O61 O OP -1 42.303 1.728 21.901 +WCO O62 O62 O OP -1 40.785 3.516 22.772 +WCO O63 O63 O O -2 41.131 4.725 25.096 +WCO O64 O64 O O -2 41.550 6.019 23.156 +WCO O65 O65 O O -2 41.165 4.840 20.484 +WCO O66 O66 O O -2 40.429 2.608 20.300 +WCO O67 O67 O O -2 39.919 1.006 22.708 +WCO O68 O68 O O -2 40.250 1.928 24.848 +WCO O69 O69 O O -2 38.957 3.976 24.236 +WCO O70 O70 O O -2 39.474 6.315 24.352 +WCO O71 O71 O O -2 39.386 5.353 22.158 +WCO O72 O72 O O -2 38.838 4.393 20.034 +WCO O73 O73 O O -2 38.633 2.958 21.947 +WCO O74 O74 O O -2 38.012 1.791 23.953 +WCO O75 O75 O O -2 44.603 0.899 23.576 +WCO O76 O76 O O -2 45.102 2.456 21.227 +WCO O77 O77 O O -2 43.300 0.758 19.702 +WCO O78 O78 O O -2 42.799 -0.819 22.071 +WCO P2 P2 P P 0 42.249 3.021 22.749 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WCO O40 O +WCO O41 O +WCO O42 O +WCO O43 O +WCO O44 O +WCO O45 O +WCO O46 O +WCO O47 O +WCO O48 O +WCO O49 O +WCO O50 O +WCO O51 O +WCO O52 O +WCO O53 O +WCO O54 O +WCO O55 O +WCO O56 O +WCO O57 O +WCO O58 O +WCO O59 O(PO3) +WCO O60 O(PO3) +WCO O61 O(PO3) +WCO O62 O(PO3) +WCO O63 O +WCO O64 O +WCO O65 O +WCO O66 O +WCO O67 O +WCO O68 O +WCO O69 O +WCO O70 O +WCO O71 O +WCO O72 O +WCO O73 O +WCO O74 O +WCO O75 O +WCO O76 O +WCO O77 O +WCO O78 O +WCO P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WCO O40 W12 DOUB n 1.74 0.03 1.74 0.03 +WCO O41 W12 SING n 1.74 0.03 1.74 0.03 +WCO O41 W13 SING n 1.74 0.03 1.74 0.03 +WCO O42 W13 DOUB n 1.74 0.03 1.74 0.03 +WCO O43 W12 SING n 1.74 0.03 1.74 0.03 +WCO O43 W14 SING n 1.74 0.03 1.74 0.03 +WCO O44 W13 SING n 1.74 0.03 1.74 0.03 +WCO O44 W15 SING n 1.74 0.03 1.74 0.03 +WCO O45 W13 SING n 1.74 0.03 1.74 0.03 +WCO O45 W16 SING n 1.74 0.03 1.74 0.03 +WCO O46 W12 SING n 1.74 0.03 1.74 0.03 +WCO O46 W19 SING n 1.74 0.03 1.74 0.03 +WCO O47 W14 SING n 1.74 0.03 1.74 0.03 +WCO O47 W19 SING n 1.74 0.03 1.74 0.03 +WCO O48 W14 DOUB n 1.74 0.03 1.74 0.03 +WCO O49 W14 SING n 1.74 0.03 1.74 0.03 +WCO O49 W15 SING n 1.74 0.03 1.74 0.03 +WCO O50 W15 DOUB n 1.74 0.03 1.74 0.03 +WCO O51 W15 SING n 1.74 0.03 1.74 0.03 +WCO O51 W16 SING n 1.74 0.03 1.74 0.03 +WCO O52 W16 DOUB n 1.74 0.03 1.74 0.03 +WCO O53 W16 SING n 1.74 0.03 1.74 0.03 +WCO O53 W17 SING n 1.74 0.03 1.74 0.03 +WCO O54 W17 DOUB n 1.74 0.03 1.74 0.03 +WCO O55 W17 SING n 1.74 0.03 1.74 0.03 +WCO O55 W18 SING n 1.74 0.03 1.74 0.03 +WCO O56 W18 DOUB n 1.74 0.03 1.74 0.03 +WCO O57 W18 SING n 1.74 0.03 1.74 0.03 +WCO O57 W19 SING n 1.74 0.03 1.74 0.03 +WCO O58 W19 DOUB n 1.74 0.03 1.74 0.03 +WCO O59 W12 SING n 1.74 0.03 1.74 0.03 +WCO O59 W14 SING n 1.74 0.03 1.74 0.03 +WCO O59 W19 SING n 1.74 0.03 1.74 0.03 +WCO O60 W13 SING n 1.74 0.03 1.74 0.03 +WCO O60 W15 SING n 1.74 0.03 1.74 0.03 +WCO O60 W16 SING n 1.74 0.03 1.74 0.03 +WCO O61 W17 SING n 1.74 0.03 1.74 0.03 +WCO O61 W18 SING n 1.74 0.03 1.74 0.03 +WCO O61 CO1 SING n 2.09 0.07 2.09 0.07 +WCO O62 W20 SING n 1.74 0.03 1.74 0.03 +WCO O62 W21 SING n 1.74 0.03 1.74 0.03 +WCO O62 W22 SING n 1.74 0.03 1.74 0.03 +WCO O63 W14 SING n 1.74 0.03 1.74 0.03 +WCO O63 W20 SING n 1.74 0.03 1.74 0.03 +WCO O64 W15 SING n 1.74 0.03 1.74 0.03 +WCO O64 W20 SING n 1.74 0.03 1.74 0.03 +WCO O65 W16 SING n 1.74 0.03 1.74 0.03 +WCO O65 W21 SING n 1.74 0.03 1.74 0.03 +WCO O66 W17 SING n 1.74 0.03 1.74 0.03 +WCO O66 W21 SING n 1.74 0.03 1.74 0.03 +WCO O67 W18 SING n 1.74 0.03 1.74 0.03 +WCO O67 W22 SING n 1.74 0.03 1.74 0.03 +WCO O68 W19 SING n 1.74 0.03 1.74 0.03 +WCO O68 W22 SING n 1.74 0.03 1.74 0.03 +WCO O69 W20 SING n 1.74 0.03 1.74 0.03 +WCO O69 W22 SING n 1.74 0.03 1.74 0.03 +WCO O70 W20 DOUB n 1.74 0.03 1.74 0.03 +WCO O71 W20 SING n 1.74 0.03 1.74 0.03 +WCO O71 W21 SING n 1.74 0.03 1.74 0.03 +WCO O72 W21 DOUB n 1.74 0.03 1.74 0.03 +WCO O73 W21 SING n 1.74 0.03 1.74 0.03 +WCO O73 W22 SING n 1.74 0.03 1.74 0.03 +WCO O74 W22 DOUB n 1.74 0.03 1.74 0.03 +WCO O75 W12 SING n 1.74 0.03 1.74 0.03 +WCO O75 CO1 SING n 2.09 0.07 2.09 0.07 +WCO O76 W13 SING n 1.74 0.03 1.74 0.03 +WCO O76 CO1 SING n 2.09 0.07 2.09 0.07 +WCO O77 W17 SING n 1.74 0.03 1.74 0.03 +WCO O77 CO1 SING n 2.09 0.07 2.09 0.07 +WCO O78 W18 SING n 1.74 0.03 1.74 0.03 +WCO O78 CO1 SING n 2.09 0.07 2.09 0.07 +WCO O59 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +WCO O60 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +WCO O61 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +WCO O62 P2 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 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89.679 6.998 +WCO O40 W12 O46 89.679 6.998 +WCO O40 W12 O41 89.679 6.998 +WCO O40 W12 O75 89.679 6.998 +WCO O40 W12 O59 168.941 8.321 +WCO O46 W12 O41 168.317 7.426 +WCO O46 W12 O75 89.679 6.998 +WCO O46 W12 O59 89.679 6.998 +WCO O41 W12 O75 89.679 6.998 +WCO O41 W12 O59 89.679 6.998 +WCO O75 W12 O59 89.679 6.998 +WCO O41 W13 O42 89.679 6.998 +WCO O41 W13 O44 89.679 6.998 +WCO O41 W13 O76 89.679 6.998 +WCO O41 W13 O60 89.679 6.998 +WCO O41 W13 O45 168.941 8.321 +WCO O42 W13 O44 89.679 6.998 +WCO O42 W13 O76 89.679 6.998 +WCO O42 W13 O60 168.941 8.321 +WCO O42 W13 O45 89.679 6.998 +WCO O44 W13 O76 168.317 7.426 +WCO O44 W13 O60 89.679 6.998 +WCO O44 W13 O45 89.679 6.998 +WCO O76 W13 O60 89.679 6.998 +WCO O76 W13 O45 89.679 6.998 +WCO O60 W13 O45 89.679 6.998 +WCO O59 W14 O47 89.679 6.998 +WCO O59 W14 O63 89.679 6.998 +WCO O59 W14 O43 89.679 6.998 +WCO O59 W14 O49 89.679 6.998 +WCO O59 W14 O48 168.941 8.321 +WCO O47 W14 O63 89.679 6.998 +WCO O47 W14 O43 89.679 6.998 +WCO O47 W14 O49 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89.679 6.998 +WCO O45 W16 O65 168.317 7.426 +WCO O52 W16 O53 89.679 6.998 +WCO O52 W16 O65 89.679 6.998 +WCO O53 W16 O65 89.679 6.998 +WCO O55 W17 O61 89.679 6.998 +WCO O55 W17 O53 168.941 8.321 +WCO O55 W17 O54 89.679 6.998 +WCO O55 W17 O66 89.679 6.998 +WCO O55 W17 O77 89.679 6.998 +WCO O61 W17 O53 89.679 6.998 +WCO O61 W17 O54 168.941 8.321 +WCO O61 W17 O66 89.679 6.998 +WCO O61 W17 O77 89.679 6.998 +WCO O53 W17 O54 89.679 6.998 +WCO O53 W17 O66 89.679 6.998 +WCO O53 W17 O77 89.679 6.998 +WCO O54 W17 O66 89.679 6.998 +WCO O54 W17 O77 89.679 6.998 +WCO O66 W17 O77 168.317 7.426 +WCO O55 W18 O56 89.679 6.998 +WCO O55 W18 O57 168.941 8.321 +WCO O55 W18 O61 89.679 6.998 +WCO O55 W18 O67 89.679 6.998 +WCO O55 W18 O78 89.679 6.998 +WCO O56 W18 O57 89.679 6.998 +WCO O56 W18 O61 168.941 8.321 +WCO O56 W18 O67 89.679 6.998 +WCO O56 W18 O78 89.679 6.998 +WCO O57 W18 O61 89.679 6.998 +WCO O57 W18 O67 89.679 6.998 +WCO O57 W18 O78 89.679 6.998 +WCO O61 W18 O67 89.679 6.998 +WCO O61 W18 O78 89.679 6.998 +WCO O67 W18 O78 168.317 7.426 +WCO O58 W19 O46 89.679 6.998 +WCO O58 W19 O57 89.679 6.998 +WCO O58 W19 O59 168.941 8.321 +WCO O58 W19 O47 89.679 6.998 +WCO O58 W19 O68 89.679 6.998 +WCO O46 W19 O57 89.679 6.998 +WCO O46 W19 O59 89.679 6.998 +WCO O46 W19 O47 89.679 6.998 +WCO O46 W19 O68 168.941 8.321 +WCO O57 W19 O59 89.679 6.998 +WCO O57 W19 O47 168.317 7.426 +WCO O57 W19 O68 89.679 6.998 +WCO O59 W19 O47 89.679 6.998 +WCO O59 W19 O68 89.679 6.998 +WCO O47 W19 O68 89.679 6.998 +WCO O62 W20 O63 89.679 6.998 +WCO O62 W20 O69 89.679 6.998 +WCO O62 W20 O64 89.679 6.998 +WCO O62 W20 O70 168.941 8.321 +WCO O62 W20 O71 89.679 6.998 +WCO O63 W20 O69 89.679 6.998 +WCO O63 W20 O64 89.679 6.998 +WCO O63 W20 O70 89.679 6.998 +WCO O63 W20 O71 168.941 8.321 +WCO O69 W20 O64 168.317 7.426 +WCO O69 W20 O70 89.679 6.998 +WCO O69 W20 O71 89.679 6.998 +WCO O64 W20 O70 89.679 6.998 +WCO O64 W20 O71 89.679 6.998 +WCO O70 W20 O71 89.679 6.998 +WCO O62 W21 O71 89.679 6.998 +WCO O62 W21 O73 89.679 6.998 +WCO O62 W21 O65 89.679 6.998 +WCO O62 W21 O66 89.679 6.998 +WCO O62 W21 O72 168.941 8.321 +WCO O71 W21 O73 89.679 6.998 +WCO O71 W21 O65 89.679 6.998 +WCO O71 W21 O66 168.941 8.321 +WCO O71 W21 O72 89.679 6.998 +WCO O73 W21 O65 168.317 7.426 +WCO O73 W21 O66 89.679 6.998 +WCO O73 W21 O72 89.679 6.998 +WCO O65 W21 O66 89.679 6.998 +WCO O65 W21 O72 89.679 6.998 +WCO O66 W21 O72 89.679 6.998 +WCO O62 W22 O67 89.679 6.998 +WCO O62 W22 O68 89.679 6.998 +WCO O62 W22 O69 89.679 6.998 +WCO O62 W22 O73 89.679 6.998 +WCO O62 W22 O74 168.941 8.321 +WCO O67 W22 O68 89.679 6.998 +WCO O67 W22 O69 168.941 8.321 +WCO O67 W22 O73 89.679 6.998 +WCO O67 W22 O74 89.679 6.998 +WCO O68 W22 O69 89.679 6.998 +WCO O68 W22 O73 168.317 7.426 +WCO O68 W22 O74 89.679 6.998 +WCO O69 W22 O73 89.679 6.998 +WCO O69 W22 O74 89.679 6.998 +WCO O73 W22 O74 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WCO chir_1 P2 O60 O61 O62 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WCO acedrg 289 "dictionary generator" +WCO acedrg_database 12 "data source" +WCO rdkit 2019.09.1 "Chemoinformatics tool" +WCO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WCO servalcat 0.4.62 'optimization tool' diff --git a/w/WNI.cif b/w/WNI.cif new file mode 100644 index 0000000000..6aa4811f54 --- /dev/null +++ b/w/WNI.cif @@ -0,0 +1,404 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WNI WNI "Ni-substituted alpha-Keggin" NON-POLYMER 40 40 . + +data_comp_WNI + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WNI W12 W12 W W 10.00 65.492 61.350 32.905 +WNI W13 W13 W W 11.00 63.970 60.939 35.702 +WNI W14 W14 W W 10.00 67.335 62.449 34.066 +WNI W15 W15 W W 11.00 65.909 62.002 36.902 +WNI W16 W16 W W 11.00 65.116 59.708 37.584 +WNI W17 W17 W W 11.00 65.580 57.166 35.740 +WNI W18 W18 W W 11.00 66.880 57.340 33.526 +WNI W19 W19 W W 10.00 68.379 60.143 32.204 +WNI W20 W20 W W 11.00 69.278 61.497 36.622 +WNI W21 W21 W W 11.00 68.022 58.537 37.260 +WNI W22 W22 W W 11.00 69.316 58.686 35.145 +WNI NI1 NI1 NI NI 9.00 64.344 58.274 33.622 +WNI O40 O40 O O -2 64.355 62.043 31.785 +WNI O41 O41 O O -2 64.274 61.578 34.119 +WNI O42 O42 O O -2 62.345 61.547 35.572 +WNI O43 O43 O O -2 65.932 63.002 33.207 +WNI O44 O44 O O -2 64.289 62.464 36.472 +WNI O45 O45 O O -2 63.489 60.199 37.204 +WNI O46 O46 O O -2 66.583 61.333 31.550 +WNI O47 O47 O O -2 68.151 62.298 32.537 +WNI O48 O48 O O -2 67.828 64.115 33.968 +WNI O49 O49 O O -2 66.551 62.882 35.552 +WNI O50 O50 O O -2 65.924 63.495 37.794 +WNI O51 O51 O O -2 65.390 61.235 38.376 +WNI O52 O52 O O -2 64.465 59.166 39.103 +WNI O53 O53 O O -2 64.805 58.111 36.975 +WNI O54 O54 O O -2 65.228 55.745 36.682 +WNI O55 O55 O O -2 66.427 56.095 34.658 +WNI O56 O56 O O -2 67.615 56.050 32.618 +WNI O57 O57 O O -2 67.444 58.415 32.286 +WNI O58 O58 O O -2 69.303 59.016 30.451 +WNI O59 O59 O O 0 66.825 60.774 33.898 +WNI O60 O60 O OP -1 65.616 60.474 36.095 +WNI O61 O61 O OP -1 66.078 58.447 34.638 +WNI O62 O62 O OP -1 67.971 59.578 35.844 +WNI O63 O63 O O -2 68.849 62.197 34.872 +WNI O64 O64 O O -2 67.561 61.838 37.408 +WNI O65 O65 O O -2 66.660 59.149 38.148 +WNI O66 O66 O O -2 66.987 57.238 36.754 +WNI O67 O67 O O -2 68.455 57.485 34.237 +WNI O68 O68 O O -2 69.563 59.578 33.678 +WNI O69 O69 O O -2 70.417 59.765 35.950 +WNI O70 O70 O O -2 70.824 62.689 37.799 +WNI O71 O71 O O -2 69.089 59.702 37.989 +WNI O72 O72 O O -2 68.348 57.577 38.674 +WNI O73 O73 O O -2 69.350 57.668 36.553 +WNI O74 O74 O O -2 70.752 57.813 34.695 +WNI O75 O75 O O -2 64.832 59.828 32.395 +WNI O76 O76 O O -2 63.358 59.555 34.856 +WNI O77 O77 O O -2 64.047 56.792 34.983 +WNI O78 O78 O O -2 65.488 57.001 32.521 +WNI P2 P2 P P 0 66.623 59.820 35.113 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WNI O40 O +WNI O41 O +WNI O42 O +WNI O43 O +WNI O44 O +WNI O45 O +WNI O46 O +WNI O47 O +WNI O48 O +WNI O49 O +WNI O50 O +WNI O51 O +WNI O52 O +WNI O53 O +WNI O54 O +WNI O55 O +WNI O56 O +WNI O57 O +WNI O58 O +WNI O59 O(PO3) +WNI O60 O(PO3) +WNI O61 O(PO3) +WNI O62 O(PO3) +WNI O63 O +WNI O64 O +WNI O65 O +WNI O66 O +WNI O67 O +WNI O68 O +WNI O69 O +WNI O70 O +WNI O71 O +WNI O72 O +WNI O73 O +WNI O74 O +WNI O75 O +WNI O76 O +WNI O77 O +WNI O78 O +WNI P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WNI O40 W12 DOUB n 1.74 0.03 1.74 0.03 +WNI O41 W12 SING n 1.74 0.03 1.74 0.03 +WNI O41 W13 SING n 1.74 0.03 1.74 0.03 +WNI O42 W13 DOUB n 1.74 0.03 1.74 0.03 +WNI O43 W12 SING n 1.74 0.03 1.74 0.03 +WNI O43 W14 SING n 1.74 0.03 1.74 0.03 +WNI O44 W13 SING n 1.74 0.03 1.74 0.03 +WNI O44 W15 SING n 1.74 0.03 1.74 0.03 +WNI O45 W13 SING n 1.74 0.03 1.74 0.03 +WNI O45 W16 SING n 1.74 0.03 1.74 0.03 +WNI O46 W12 SING n 1.74 0.03 1.74 0.03 +WNI O46 W19 SING n 2.28 0.2 2.28 0.2 +WNI O47 W14 SING n 1.74 0.03 1.74 0.03 +WNI O47 W19 SING n 2.28 0.2 2.28 0.2 +WNI O48 W14 DOUB n 1.74 0.03 1.74 0.03 +WNI O49 W14 SING n 1.74 0.03 1.74 0.03 +WNI O49 W15 SING n 1.74 0.03 1.74 0.03 +WNI O50 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+_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WNI servalcat 0.4.62 'optimization tool' diff --git a/w/WO2.cif b/w/WO2.cif index 0972b3248d..15d48b5ad9 100644 --- a/w/WO2.cif +++ b/w/WO2.cif @@ -7,118 +7,102 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO2 WO2 'OCTADECATUNGSTENYL DIPHOSPHATE ' NON-POLYMER 100 82 . +WO2 WO2 "OCTADECATUNGSTENYL DIPHOSPHATE" NON-POLYMER 64 64 . data_comp_WO2 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO2 O54 O OH1 0.000 0.000 0.000 0.000 -WO2 HO54 H H 0.000 0.556 0.174 0.715 -WO2 W16 W W 0.000 -0.298 1.396 -1.070 -WO2 O10 O O2 0.000 0.748 2.842 -0.239 -WO2 O11 O O2 0.000 1.153 1.297 -2.183 -WO2 OP4 O O 0.000 -0.949 3.256 -2.455 -WO2 W17 W W 0.000 -2.903 3.536 -1.025 -WO2 O52 O O2 0.000 -3.298 4.907 -2.282 -WO2 O53 O O2 0.000 -1.721 4.818 -0.271 -WO2 O27 O OH1 0.000 -4.208 3.600 -0.126 -WO2 HO27 H H 0.000 -4.259 4.368 0.351 -WO2 O17 O O2 0.000 -1.778 1.945 -0.265 -WO2 W18 W W 0.000 -2.241 1.741 -3.824 -WO2 O13 O O2 0.000 -0.681 1.630 -4.843 -WO2 O18 O O2 0.000 -3.362 2.296 -2.543 -WO2 O19 O O2 0.000 -1.456 0.676 -2.388 -WO2 O26 O OH1 0.000 -3.363 0.531 -4.504 -WO2 HO26 H H 0.000 -3.345 0.460 -5.423 -WO2 O12 O O2 0.000 -2.674 3.220 -4.829 -WO2 P1 P P 0.000 -0.052 4.342 -2.955 -WO2 OP1 O O 0.000 0.502 5.124 -1.700 -WO2 W11 W W 0.000 1.901 4.191 -0.061 -WO2 O23 O OH1 0.000 2.806 3.653 1.324 -WO2 HO23 H H 0.000 3.404 2.979 1.144 -WO2 O8 O O2 0.000 2.812 3.465 -1.496 -WO2 W5 W W 0.000 -0.661 6.357 -0.123 -WO2 O16 O O2 0.000 0.705 5.209 0.875 -WO2 O22 O OH1 0.000 -1.516 7.072 1.201 -WO2 HO22 H H 0.000 -1.718 7.959 1.081 -WO2 O7 O O2 0.000 -1.689 6.960 -1.612 -WO2 OP2 O O 0.000 1.104 3.677 -3.727 -WO2 W7 W W 0.000 0.840 2.427 -5.798 -WO2 O25 O OH1 0.000 0.913 1.148 -7.051 -WO2 HO25 H H 0.000 1.514 1.306 -7.733 -WO2 O15 O O2 0.000 2.124 1.603 -4.763 -WO2 W3 W W 0.000 2.745 2.220 -3.054 -WO2 O24 O OH1 0.000 3.840 1.021 -2.722 -WO2 HO24 H H 0.000 4.683 1.217 -3.007 -WO2 OP3 O O 0.000 -0.912 5.306 -3.859 -WO2 W1 W W 0.000 -2.758 6.569 -3.146 -WO2 O21 O OH1 0.000 -4.192 7.487 -2.909 -WO2 HO21 H H 0.000 -4.145 8.342 -3.237 -WO2 W9 W W 0.000 -1.970 4.804 -5.905 -WO2 O9 O O2 0.000 -0.487 3.797 -6.196 -WO2 O14 O O2 0.000 -3.225 5.919 -4.855 -WO2 O20 O OH1 0.000 -2.959 4.511 -7.321 -WO2 HO20 H H 0.000 -2.585 3.935 -7.932 -WO2 O6 O O2 0.000 -1.143 6.354 -6.467 -WO2 W10 W W 0.000 0.218 7.574 -7.129 -WO2 O30 O O2 0.000 1.394 6.081 -7.300 -WO2 O37 O O2 0.000 -0.710 9.087 -6.255 -WO2 O43 O OH1 0.000 -0.344 7.855 -8.725 -WO2 HO43 H H 0.000 -1.116 7.408 -8.931 -WO2 OP7 O O 0.000 0.887 7.515 -4.792 -WO2 W2 W W 0.000 -0.525 9.347 -4.351 -WO2 O44 O OH1 0.000 -1.489 10.674 -4.252 -WO2 HO44 H H 0.000 -1.526 11.024 -3.413 -WO2 O5 O O2 0.000 -1.813 8.044 -4.053 -WO2 P2 P P 0.000 2.301 7.274 -4.291 -WO2 OP8 O O 0.000 3.235 8.456 -4.809 -WO2 W15 W W 0.000 3.684 8.862 -7.117 -WO2 O36 O O2 0.000 3.794 6.992 -7.275 -WO2 O41 O O2 0.000 3.287 10.551 -6.231 -WO2 O42 O O2 0.000 5.342 8.877 -6.200 -WO2 O49 O OH1 0.000 4.172 9.337 -8.642 -WO2 HO49 H H 0.000 3.818 8.826 -9.309 -WO2 O35 O O2 0.000 1.801 8.653 -7.314 -WO2 W14 W W 0.000 2.908 10.737 -4.418 -WO2 O32 O O2 0.000 2.591 10.180 -2.619 -WO2 O40 O O2 0.000 4.721 10.373 -4.009 -WO2 O50 O OH1 0.000 2.868 12.439 -4.234 -WO2 HO50 H H 0.000 2.087 12.755 -3.875 -WO2 O31 O O2 0.000 1.117 10.362 -4.721 -WO2 W13 W W 0.000 5.550 8.643 -4.295 -WO2 O34 O O2 0.000 5.588 6.752 -4.641 -WO2 O51 O OH1 0.000 7.103 9.012 -4.139 -WO2 HO51 H H 0.000 7.523 8.494 -3.526 -WO2 O33 O O2 0.000 5.053 8.143 -2.539 -WO2 OP6 O O 0.000 2.861 5.875 -4.745 -WO2 W8 W W 0.000 3.006 5.200 -7.097 -WO2 O38 O O2 0.000 4.626 4.714 -6.203 -WO2 O48 O OH1 0.000 3.567 4.717 -8.908 -WO2 HO48 H H 0.000 2.997 4.970 -9.609 -WO2 O1 O O2 0.000 2.141 3.693 -6.441 -WO2 W4 W W 0.000 4.937 4.985 -4.348 -WO2 O47 O OH1 0.000 6.453 4.213 -4.142 -WO2 HO47 H H 0.000 6.391 3.333 -3.897 -WO2 O2 O O2 0.000 3.921 3.473 -3.924 -WO2 OP5 O O 0.000 2.293 7.346 -2.746 -WO2 W12 W W 0.000 4.157 6.910 -1.321 -WO2 O29 O O2 0.000 4.595 5.444 -2.474 -WO2 O39 O O2 0.000 3.246 8.438 -0.590 -WO2 O46 O OH1 0.000 5.460 6.812 -0.181 -WO2 HO46 H H 0.000 6.052 6.130 -0.345 -WO2 O3 O O2 0.000 2.918 5.734 -0.485 -WO2 W6 W W 0.000 1.600 9.083 -1.361 -WO2 O4 O O2 0.000 0.639 7.633 -0.479 -WO2 O28 O O2 0.000 0.113 9.130 -2.569 -WO2 O45 O OH1 0.000 1.119 10.370 -0.285 -WO2 HO45 H H 0.000 0.567 10.104 0.400 +WO2 W1 W1 W W 11.00 53.671 90.636 164.503 +WO2 W2 W2 W W 11.00 54.780 93.870 164.676 +WO2 W3 W3 W W 11.00 55.365 89.374 170.025 +WO2 W4 W4 W W 11.00 56.596 92.516 170.593 +WO2 W5 W5 W W 10.00 51.559 91.203 167.100 +WO2 W6 W6 W W 10.00 52.646 94.443 167.298 +WO2 W7 W7 W W 11.00 56.931 88.951 168.099 +WO2 W8 W8 W W 11.00 58.405 92.029 168.370 +WO2 W9 W9 W W 11.00 55.957 89.676 164.929 +WO2 W10 W10 W W 11.00 57.422 92.761 165.167 +WO2 W11 W11 W W 10.00 52.280 90.667 169.449 +WO2 W12 W12 W W 10.00 53.480 93.823 170.013 +WO2 W13 W13 W W 11.00 56.262 95.705 169.440 +WO2 W14 W14 W W 11.00 55.508 96.266 166.986 +WO2 W15 W15 W W 11.00 57.897 95.264 167.429 +WO2 W16 W16 W W 11.00 53.048 87.595 168.423 +WO2 W17 W17 W W 11.00 52.386 88.110 166.230 +WO2 W18 W18 W W 11.00 54.515 87.199 166.621 +WO2 O1 O1 O O -2 57.970 90.334 168.372 +WO2 O2 O2 O O -2 56.149 90.825 170.616 +WO2 O3 O3 O O -2 52.595 92.315 169.952 +WO2 O4 O4 O O -2 51.755 92.940 167.216 +WO2 O5 O5 O O -2 54.189 92.286 164.226 +WO2 O6 O6 O O -2 56.851 91.168 164.719 +WO2 O7 O7 O O -2 52.347 91.256 165.510 +WO2 O8 O8 O O -2 53.797 90.180 170.233 +WO2 O9 O9 O O -2 56.944 89.332 166.364 +WO2 O10 O10 O O -2 52.203 88.914 169.243 +WO2 O11 O11 O O -2 54.261 88.053 169.627 +WO2 O12 O12 O O -2 55.379 88.059 165.339 +WO2 O13 O13 O O -2 56.030 87.575 167.453 +WO2 O14 O14 O O -2 54.898 89.843 163.556 +WO2 O15 O15 O O -2 56.804 88.431 169.756 +WO2 O16 O16 O O -2 50.770 90.961 168.633 +WO2 O17 O17 O O -2 51.651 87.164 167.486 +WO2 O18 O18 O O -2 53.218 86.742 165.560 +WO2 O19 O19 O O -2 53.949 86.199 167.921 +WO2 O20 O20 O O -2 57.113 88.872 163.907 +WO2 O21 O21 O O -2 52.677 90.752 163.080 +WO2 O22 O22 O O -2 50.001 91.457 166.369 +WO2 O23 O23 O O -2 51.402 90.411 170.929 +WO2 O24 O24 O O -2 55.306 88.772 171.657 +WO2 O25 O25 O O -2 58.353 87.964 167.919 +WO2 O26 O26 O O -2 55.376 85.799 166.051 +WO2 O27 O27 O O -2 50.543 88.000 165.463 +WO2 O28 O28 O O -2 53.348 94.108 165.701 +WO2 O29 O29 O O -2 54.881 92.968 170.692 +WO2 O30 O30 O O -2 58.206 92.072 166.605 +WO2 O31 O31 O O -2 55.246 95.371 165.483 +WO2 O32 O32 O O -2 53.832 95.751 167.220 +WO2 O33 O33 O O -2 54.673 95.125 169.957 +WO2 O34 O34 O O -2 56.738 94.259 170.341 +WO2 O35 O35 O O -2 57.909 94.253 165.978 +WO2 O36 O36 O O -2 58.562 93.768 168.100 +WO2 O37 O37 O O -2 56.376 93.576 164.029 +WO2 O38 O38 O O -2 58.240 92.186 170.102 +WO2 O39 O39 O O -2 52.330 94.664 169.002 +WO2 O40 O40 O O -2 55.576 97.032 168.547 +WO2 O41 O41 O O -2 57.169 96.603 166.589 +WO2 O42 O42 O O -2 57.903 96.056 168.979 +WO2 O43 O43 O O -2 58.829 92.703 164.146 +WO2 O44 O44 O O -2 54.135 94.670 163.272 +WO2 O45 O45 O O -2 51.332 95.424 166.717 +WO2 O46 O46 O O -2 52.813 94.322 171.540 +WO2 O47 O47 O O -2 56.908 92.606 172.303 +WO2 O48 O48 O O -2 60.121 91.739 168.353 +WO2 O49 O49 O O -2 59.494 95.856 167.074 +WO2 O50 O50 O O -2 54.985 97.747 166.236 +WO2 O51 O51 O O -2 56.408 96.687 170.869 +WO2 O52 O52 O O -2 52.793 89.143 164.854 +WO2 O53 O53 O O -2 51.383 89.521 166.588 +WO2 O54 O54 O O -2 52.411 86.598 169.699 +WO2 P1 P1 P P 0 54.283 90.047 167.348 +WO2 OP1 OP1 O O 0 53.048 90.723 167.880 +WO2 OP2 OP2 O OP -1 55.391 89.746 168.318 +WO2 OP3 OP3 O OP -1 54.649 90.293 165.911 +WO2 OP4 OP4 O OP -1 53.736 88.666 167.207 +WO2 P2 P2 P P 0 55.527 93.172 167.679 +WO2 OP5 OP5 O O 0 54.146 93.450 168.167 +WO2 OP6 OP6 O OP -1 56.472 92.476 168.600 +WO2 OP7 OP7 O OP -1 55.738 93.022 166.211 +WO2 OP8 OP8 O OP -1 56.075 94.542 167.824 loop_ _chem_comp_tree.comp_id @@ -126,285 +110,337 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -WO2 O54 n/a W16 START -WO2 HO54 O54 . . -WO2 W16 O54 OP4 . -WO2 O10 W16 . . -WO2 O11 W16 . . -WO2 OP4 W16 P1 . -WO2 W17 OP4 O17 . -WO2 O52 W17 . . -WO2 O53 W17 . . -WO2 O27 W17 HO27 . -WO2 HO27 O27 . . -WO2 O17 W17 . . -WO2 W18 OP4 O12 . -WO2 O13 W18 . . -WO2 O18 W18 . . -WO2 O19 W18 . . -WO2 O26 W18 HO26 . -WO2 HO26 O26 . . -WO2 O12 W18 . . -WO2 P1 OP4 OP3 . -WO2 OP1 P1 W5 . -WO2 W11 OP1 O8 . -WO2 O23 W11 HO23 . -WO2 HO23 O23 . . -WO2 O8 W11 . . -WO2 W5 OP1 O7 . -WO2 O16 W5 . . -WO2 O22 W5 HO22 . -WO2 HO22 O22 . . -WO2 O7 W5 . . -WO2 OP2 P1 W3 . -WO2 W7 OP2 O15 . -WO2 O25 W7 HO25 . -WO2 HO25 O25 . . -WO2 O15 W7 . . -WO2 W3 OP2 O24 . -WO2 O24 W3 HO24 . -WO2 HO24 O24 . . -WO2 OP3 P1 W9 . -WO2 W1 OP3 O21 . -WO2 O21 W1 HO21 . -WO2 HO21 O21 . . -WO2 W9 OP3 O6 . -WO2 O9 W9 . . -WO2 O14 W9 . . -WO2 O20 W9 HO20 . -WO2 HO20 O20 . . -WO2 O6 W9 W10 . -WO2 W10 O6 OP7 . -WO2 O30 W10 . . -WO2 O37 W10 . . -WO2 O43 W10 HO43 . -WO2 HO43 O43 . . -WO2 OP7 W10 P2 . -WO2 W2 OP7 O5 . -WO2 O44 W2 HO44 . -WO2 HO44 O44 . . -WO2 O5 W2 . . -WO2 P2 OP7 OP5 . -WO2 OP8 P2 W13 . -WO2 W15 OP8 O35 . -WO2 O36 W15 . . -WO2 O41 W15 . . -WO2 O42 W15 . . -WO2 O49 W15 HO49 . -WO2 HO49 O49 . . -WO2 O35 W15 . . -WO2 W14 OP8 O31 . -WO2 O32 W14 . . -WO2 O40 W14 . . -WO2 O50 W14 HO50 . -WO2 HO50 O50 . . -WO2 O31 W14 . . -WO2 W13 OP8 O33 . -WO2 O34 W13 . . -WO2 O51 W13 HO51 . -WO2 HO51 O51 . . -WO2 O33 W13 . . -WO2 OP6 P2 W4 . -WO2 W8 OP6 O1 . -WO2 O38 W8 . . -WO2 O48 W8 HO48 . -WO2 HO48 O48 . . -WO2 O1 W8 . . -WO2 W4 OP6 O2 . -WO2 O47 W4 HO47 . -WO2 HO47 O47 . . -WO2 O2 W4 . . -WO2 OP5 P2 W6 . -WO2 W12 OP5 O3 . -WO2 O29 W12 . . -WO2 O39 W12 . . -WO2 O46 W12 HO46 . -WO2 HO46 O46 . . -WO2 O3 W12 . . -WO2 W6 OP5 O45 . -WO2 O4 W6 . . -WO2 O28 W6 . . -WO2 O45 W6 HO45 . -WO2 HO45 O45 . END -WO2 W1 O5 . ADD -WO2 W1 O7 . ADD -WO2 W1 O14 . ADD -WO2 W1 O52 . ADD -WO2 W2 O28 . ADD -WO2 W2 O31 . ADD -WO2 W2 O37 . ADD -WO2 W3 O2 . ADD -WO2 W3 O8 . ADD -WO2 W3 O11 . ADD -WO2 W3 O15 . ADD -WO2 W4 O29 . ADD -WO2 W4 O34 . ADD -WO2 W4 O38 . ADD -WO2 W5 O4 . ADD -WO2 W5 O53 . ADD -WO2 W6 O32 . ADD -WO2 W6 O39 . ADD -WO2 W7 O1 . ADD -WO2 W7 O9 . ADD -WO2 W7 O13 . ADD -WO2 W8 O30 . ADD -WO2 W8 O36 . ADD -WO2 W9 O12 . ADD -WO2 W10 O35 . ADD -WO2 W11 O3 . ADD -WO2 W11 O10 . ADD -WO2 W11 O16 . ADD -WO2 W12 O33 . ADD -WO2 W13 O40 . ADD -WO2 W13 O42 . ADD -WO2 W14 O41 . ADD -WO2 W16 O17 . ADD -WO2 W16 O19 . ADD -WO2 W17 O18 . ADD +WO2 O54 n/a W16 START +WO2 HO54 O54 . . +WO2 W16 O54 OP4 . +WO2 O10 W16 . . +WO2 O11 W16 . . +WO2 OP4 W16 P1 . +WO2 W17 OP4 O17 . +WO2 O52 W17 . . +WO2 O53 W17 . . +WO2 O27 W17 HO27 . +WO2 HO27 O27 . . +WO2 O17 W17 . . +WO2 W18 OP4 O12 . +WO2 O13 W18 . . +WO2 O18 W18 . . +WO2 O19 W18 . . +WO2 O26 W18 HO26 . +WO2 HO26 O26 . . +WO2 O12 W18 . . +WO2 P1 OP4 OP3 . +WO2 OP1 P1 W5 . +WO2 W11 OP1 O8 . +WO2 O23 W11 HO23 . +WO2 HO23 O23 . . +WO2 O8 W11 . . +WO2 W5 OP1 O7 . +WO2 O16 W5 . . +WO2 O22 W5 HO22 . +WO2 HO22 O22 . . +WO2 O7 W5 . . +WO2 OP2 P1 W3 . +WO2 W7 OP2 O15 . +WO2 O25 W7 HO25 . +WO2 HO25 O25 . . +WO2 O15 W7 . . +WO2 W3 OP2 O24 . +WO2 O24 W3 HO24 . +WO2 HO24 O24 . . +WO2 OP3 P1 W9 . +WO2 W1 OP3 O21 . +WO2 O21 W1 HO21 . +WO2 HO21 O21 . . +WO2 W9 OP3 O6 . +WO2 O9 W9 . . +WO2 O14 W9 . . +WO2 O20 W9 HO20 . +WO2 HO20 O20 . . +WO2 O6 W9 W10 . +WO2 W10 O6 OP7 . +WO2 O30 W10 . . +WO2 O37 W10 . . +WO2 O43 W10 HO43 . +WO2 HO43 O43 . . +WO2 OP7 W10 P2 . +WO2 W2 OP7 O5 . +WO2 O44 W2 HO44 . +WO2 HO44 O44 . . +WO2 O5 W2 . . +WO2 P2 OP7 OP5 . +WO2 OP8 P2 W13 . +WO2 W15 OP8 O35 . +WO2 O36 W15 . . +WO2 O41 W15 . . +WO2 O42 W15 . . +WO2 O49 W15 HO49 . +WO2 HO49 O49 . . +WO2 O35 W15 . . +WO2 W14 OP8 O31 . +WO2 O32 W14 . . +WO2 O40 W14 . . +WO2 O50 W14 HO50 . +WO2 HO50 O50 . . +WO2 O31 W14 . . +WO2 W13 OP8 O33 . +WO2 O34 W13 . . +WO2 O51 W13 HO51 . +WO2 HO51 O51 . . +WO2 O33 W13 . . +WO2 OP6 P2 W4 . +WO2 W8 OP6 O1 . +WO2 O38 W8 . . +WO2 O48 W8 HO48 . +WO2 HO48 O48 . . +WO2 O1 W8 . . +WO2 W4 OP6 O2 . +WO2 O47 W4 HO47 . +WO2 HO47 O47 . . +WO2 O2 W4 . . +WO2 OP5 P2 W6 . +WO2 W12 OP5 O3 . +WO2 O29 W12 . . +WO2 O39 W12 . . +WO2 O46 W12 HO46 . +WO2 HO46 O46 . . +WO2 O3 W12 . . +WO2 W6 OP5 O45 . +WO2 O4 W6 . . +WO2 O28 W6 . . +WO2 O45 W6 HO45 . +WO2 HO45 O45 . END +WO2 W1 O5 . ADD +WO2 W1 O7 . ADD +WO2 W1 O14 . ADD +WO2 W1 O52 . ADD +WO2 W2 O28 . ADD +WO2 W2 O31 . ADD +WO2 W2 O37 . ADD +WO2 W3 O2 . ADD +WO2 W3 O8 . ADD +WO2 W3 O11 . ADD +WO2 W3 O15 . ADD +WO2 W4 O29 . ADD +WO2 W4 O34 . ADD +WO2 W4 O38 . ADD +WO2 W5 O4 . ADD +WO2 W5 O53 . ADD +WO2 W6 O32 . ADD +WO2 W6 O39 . ADD +WO2 W7 O1 . ADD +WO2 W7 O9 . ADD +WO2 W7 O13 . ADD +WO2 W8 O30 . ADD +WO2 W8 O36 . ADD +WO2 W9 O12 . ADD +WO2 W10 O35 . ADD +WO2 W11 O3 . ADD +WO2 W11 O10 . ADD +WO2 W11 O16 . ADD +WO2 W12 O33 . ADD +WO2 W13 O40 . ADD +WO2 W13 O42 . ADD +WO2 W14 O41 . ADD +WO2 W16 O17 . ADD +WO2 W16 O19 . ADD +WO2 W17 O18 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WO2 O1 O +WO2 O2 O +WO2 O3 O +WO2 O4 O +WO2 O5 O +WO2 O6 O +WO2 O7 O +WO2 O8 O +WO2 O9 O +WO2 O10 O +WO2 O11 O +WO2 O12 O +WO2 O13 O +WO2 O14 O +WO2 O15 O +WO2 O16 O +WO2 O17 O +WO2 O18 O +WO2 O19 O +WO2 O20 O +WO2 O21 O +WO2 O22 O +WO2 O23 O +WO2 O24 O +WO2 O25 O +WO2 O26 O +WO2 O27 O +WO2 O28 O +WO2 O29 O +WO2 O30 O +WO2 O31 O +WO2 O32 O +WO2 O33 O +WO2 O34 O +WO2 O35 O +WO2 O36 O +WO2 O37 O +WO2 O38 O +WO2 O39 O +WO2 O40 O +WO2 O41 O +WO2 O42 O +WO2 O43 O +WO2 O44 O +WO2 O45 O +WO2 O46 O +WO2 O47 O +WO2 O48 O +WO2 O49 O +WO2 O50 O +WO2 O51 O +WO2 O52 O +WO2 O53 O +WO2 O54 O +WO2 P1 P(O)4 +WO2 OP1 O(PO3) +WO2 OP2 O(PO3) +WO2 OP3 O(PO3) +WO2 OP4 O(PO3) +WO2 P2 P(O)4 +WO2 OP5 O(PO3) +WO2 OP6 O(PO3) +WO2 OP7 O(PO3) +WO2 OP8 O(PO3) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO2 W1 O5 single 2.135 0.020 2.135 0.020 -WO2 W1 O7 single 2.135 0.020 2.135 0.020 -WO2 W1 O14 single 2.135 0.020 2.135 0.020 -WO2 O21 W1 single 2.234 0.020 2.234 0.020 -WO2 W1 O52 single 2.135 0.020 2.135 0.020 -WO2 W1 OP3 single 2.040 0.020 2.040 0.020 -WO2 O5 W2 single 2.135 0.020 2.135 0.020 -WO2 W2 O28 single 2.135 0.020 2.135 0.020 -WO2 W2 O31 single 2.135 0.020 2.135 0.020 -WO2 W2 O37 single 2.135 0.020 2.135 0.020 -WO2 O44 W2 single 2.234 0.020 2.234 0.020 -WO2 W2 OP7 single 2.040 0.020 2.040 0.020 -WO2 W3 O2 single 2.135 0.020 2.135 0.020 -WO2 W3 O8 single 2.135 0.020 2.135 0.020 -WO2 W3 O11 single 2.135 0.020 2.135 0.020 -WO2 W3 O15 single 2.135 0.020 2.135 0.020 -WO2 O24 W3 single 2.234 0.020 2.234 0.020 -WO2 W3 OP2 single 2.040 0.020 2.040 0.020 -WO2 O2 W4 single 2.135 0.020 2.135 0.020 -WO2 W4 O29 single 2.135 0.020 2.135 0.020 -WO2 W4 O34 single 2.135 0.020 2.135 0.020 -WO2 W4 O38 single 2.135 0.020 2.135 0.020 -WO2 O47 W4 single 2.234 0.020 2.234 0.020 -WO2 W4 OP6 single 2.040 0.020 2.040 0.020 -WO2 W5 O4 single 2.135 0.020 2.135 0.020 -WO2 O7 W5 single 2.135 0.020 2.135 0.020 -WO2 O16 W5 single 2.135 0.020 2.135 0.020 -WO2 O22 W5 single 2.234 0.020 2.234 0.020 -WO2 W5 O53 single 2.135 0.020 2.135 0.020 -WO2 W5 OP1 single 2.040 0.020 2.040 0.020 -WO2 O4 W6 single 2.135 0.020 2.135 0.020 -WO2 O28 W6 single 2.135 0.020 2.135 0.020 -WO2 W6 O32 single 2.135 0.020 2.135 0.020 -WO2 W6 O39 single 2.135 0.020 2.135 0.020 -WO2 O45 W6 single 2.234 0.020 2.234 0.020 -WO2 W6 OP5 single 2.040 0.020 2.040 0.020 -WO2 W7 O1 single 2.135 0.020 2.135 0.020 -WO2 W7 O9 single 2.135 0.020 2.135 0.020 -WO2 W7 O13 single 2.135 0.020 2.135 0.020 -WO2 O15 W7 single 2.135 0.020 2.135 0.020 -WO2 O25 W7 single 2.234 0.020 2.234 0.020 -WO2 W7 OP2 single 2.040 0.020 2.040 0.020 -WO2 O1 W8 single 2.135 0.020 2.135 0.020 -WO2 W8 O30 single 2.135 0.020 2.135 0.020 -WO2 W8 O36 single 2.135 0.020 2.135 0.020 -WO2 O38 W8 single 2.135 0.020 2.135 0.020 -WO2 O48 W8 single 2.234 0.020 2.234 0.020 -WO2 W8 OP6 single 2.040 0.020 2.040 0.020 -WO2 O6 W9 single 2.135 0.020 2.135 0.020 -WO2 O9 W9 single 2.135 0.020 2.135 0.020 -WO2 W9 O12 single 2.135 0.020 2.135 0.020 -WO2 O14 W9 single 2.135 0.020 2.135 0.020 -WO2 O20 W9 single 2.234 0.020 2.234 0.020 -WO2 W9 OP3 single 2.040 0.020 2.040 0.020 -WO2 W10 O6 single 2.135 0.020 2.135 0.020 -WO2 O30 W10 single 2.135 0.020 2.135 0.020 -WO2 W10 O35 single 2.135 0.020 2.135 0.020 -WO2 O37 W10 single 2.135 0.020 2.135 0.020 -WO2 O43 W10 single 2.234 0.020 2.234 0.020 -WO2 OP7 W10 single 2.040 0.020 2.040 0.020 -WO2 W11 O3 single 2.135 0.020 2.135 0.020 -WO2 O8 W11 single 2.135 0.020 2.135 0.020 -WO2 W11 O10 single 2.135 0.020 2.135 0.020 -WO2 W11 O16 single 2.135 0.020 2.135 0.020 -WO2 O23 W11 single 2.234 0.020 2.234 0.020 -WO2 W11 OP1 single 2.040 0.020 2.040 0.020 -WO2 O3 W12 single 2.135 0.020 2.135 0.020 -WO2 O29 W12 single 2.135 0.020 2.135 0.020 -WO2 W12 O33 single 2.135 0.020 2.135 0.020 -WO2 O39 W12 single 2.135 0.020 2.135 0.020 -WO2 O46 W12 single 2.234 0.020 2.234 0.020 -WO2 W12 OP5 single 2.040 0.020 2.040 0.020 -WO2 O33 W13 single 2.135 0.020 2.135 0.020 -WO2 O34 W13 single 2.135 0.020 2.135 0.020 -WO2 W13 O40 single 2.135 0.020 2.135 0.020 -WO2 W13 O42 single 2.135 0.020 2.135 0.020 -WO2 O51 W13 single 2.234 0.020 2.234 0.020 -WO2 W13 OP8 single 2.040 0.020 2.040 0.020 -WO2 O31 W14 single 2.135 0.020 2.135 0.020 -WO2 O32 W14 single 2.135 0.020 2.135 0.020 -WO2 O40 W14 single 2.135 0.020 2.135 0.020 -WO2 W14 O41 single 2.135 0.020 2.135 0.020 -WO2 O50 W14 single 2.234 0.020 2.234 0.020 -WO2 W14 OP8 single 2.040 0.020 2.040 0.020 -WO2 O35 W15 single 2.135 0.020 2.135 0.020 -WO2 O36 W15 single 2.135 0.020 2.135 0.020 -WO2 O41 W15 single 2.135 0.020 2.135 0.020 -WO2 O42 W15 single 2.135 0.020 2.135 0.020 -WO2 O49 W15 single 2.234 0.020 2.234 0.020 -WO2 W15 OP8 single 2.040 0.020 2.040 0.020 -WO2 O10 W16 single 2.135 0.020 2.135 0.020 -WO2 O11 W16 single 2.135 0.020 2.135 0.020 -WO2 W16 O17 single 2.135 0.020 2.135 0.020 -WO2 W16 O19 single 2.135 0.020 2.135 0.020 -WO2 W16 O54 single 2.234 0.020 2.234 0.020 -WO2 OP4 W16 single 2.040 0.020 2.040 0.020 -WO2 O17 W17 single 2.135 0.020 2.135 0.020 -WO2 W17 O18 single 2.135 0.020 2.135 0.020 -WO2 O27 W17 single 2.234 0.020 2.234 0.020 -WO2 O52 W17 single 2.135 0.020 2.135 0.020 -WO2 O53 W17 single 2.135 0.020 2.135 0.020 -WO2 W17 OP4 single 2.040 0.020 2.040 0.020 -WO2 O12 W18 single 2.135 0.020 2.135 0.020 -WO2 O13 W18 single 2.135 0.020 2.135 0.020 -WO2 O18 W18 single 2.135 0.020 2.135 0.020 -WO2 O19 W18 single 2.135 0.020 2.135 0.020 -WO2 O26 W18 single 2.234 0.020 2.234 0.020 -WO2 W18 OP4 single 2.040 0.020 2.040 0.020 -WO2 OP1 P1 single 1.610 0.020 1.610 0.020 -WO2 OP2 P1 single 1.610 0.020 1.610 0.020 -WO2 OP3 P1 single 1.610 0.020 1.610 0.020 -WO2 P1 OP4 single 1.610 0.020 1.610 0.020 -WO2 OP5 P2 single 1.610 0.020 1.610 0.020 -WO2 OP6 P2 single 1.610 0.020 1.610 0.020 -WO2 P2 OP7 single 1.610 0.020 1.610 0.020 -WO2 OP8 P2 single 1.610 0.020 1.610 0.020 -WO2 HO20 O20 single 0.970 0.012 0.967 0.020 -WO2 HO21 O21 single 0.970 0.012 0.967 0.020 -WO2 HO22 O22 single 0.970 0.012 0.967 0.020 -WO2 HO23 O23 single 0.970 0.012 0.967 0.020 -WO2 HO24 O24 single 0.970 0.012 0.967 0.020 -WO2 HO25 O25 single 0.970 0.012 0.967 0.020 -WO2 HO26 O26 single 0.970 0.012 0.967 0.020 -WO2 HO27 O27 single 0.970 0.012 0.967 0.020 -WO2 HO43 O43 single 0.970 0.012 0.967 0.020 -WO2 HO44 O44 single 0.970 0.012 0.967 0.020 -WO2 HO45 O45 single 0.970 0.012 0.967 0.020 -WO2 HO46 O46 single 0.970 0.012 0.967 0.020 -WO2 HO47 O47 single 0.970 0.012 0.967 0.020 -WO2 HO48 O48 single 0.970 0.012 0.967 0.020 -WO2 HO49 O49 single 0.970 0.012 0.967 0.020 -WO2 HO50 O50 single 0.970 0.012 0.967 0.020 -WO2 HO51 O51 single 0.970 0.012 0.967 0.020 -WO2 HO54 O54 single 0.970 0.012 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W7 O25 89.679 6.998 +WO2 O15 W7 O1 89.679 6.998 +WO2 O15 W7 O9 168.941 8.321 +WO2 O15 W7 O13 89.679 6.998 +WO2 OP2 W7 O25 168.941 8.321 +WO2 OP2 W7 O1 89.679 6.998 +WO2 OP2 W7 O9 89.679 6.998 +WO2 OP2 W7 O13 89.679 6.998 +WO2 O25 W7 O1 89.679 6.998 +WO2 O25 W7 O9 89.679 6.998 +WO2 O25 W7 O13 89.679 6.998 +WO2 O1 W7 O9 89.679 6.998 +WO2 O1 W7 O13 168.317 7.426 +WO2 O9 W7 O13 89.679 6.998 +WO2 O36 W8 O38 89.679 6.998 +WO2 O36 W8 O1 168.941 8.321 +WO2 O36 W8 O30 89.679 6.998 +WO2 O36 W8 O48 89.679 6.998 +WO2 O38 W8 O1 89.679 6.998 +WO2 O38 W8 O30 168.941 8.321 +WO2 O38 W8 O48 89.679 6.998 +WO2 O1 W8 O30 89.679 6.998 +WO2 O1 W8 O48 89.679 6.998 +WO2 O30 W8 O48 89.679 6.998 +WO2 O6 W9 O9 89.679 6.998 +WO2 O6 W9 O20 89.679 6.998 +WO2 O6 W9 O12 168.941 8.321 +WO2 O6 W9 OP3 89.679 6.998 +WO2 O6 W9 O14 89.679 6.998 +WO2 O9 W9 O20 89.679 6.998 +WO2 O9 W9 O12 89.679 6.998 +WO2 O9 W9 OP3 89.679 6.998 +WO2 O9 W9 O14 168.941 8.321 +WO2 O20 W9 O12 89.679 6.998 +WO2 O20 W9 OP3 168.317 7.426 +WO2 O20 W9 O14 89.679 6.998 +WO2 O12 W9 OP3 89.679 6.998 +WO2 O12 W9 O14 89.679 6.998 +WO2 OP3 W9 O14 89.679 6.998 loop_ _chem_comp_chir.comp_id @@ -915,27 +708,22 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -WO2 chir_01 OP1 W5 W11 P1 negativ . . . . . -WO2 chir_02 OP2 W3 W7 P1 negativ . . . . . -WO2 chir_03 OP3 W1 W9 P1 positiv . . . . . -WO2 chir_04 OP4 W16 W17 W18 positiv . . . . . -WO2 chir_05 OP5 W6 W12 P2 positiv . . . . . -WO2 chir_06 OP6 W4 W8 P2 positiv . . . . . -WO2 chir_07 OP7 W2 W10 P2 negativ . . . . . -WO2 chir_08 OP8 W13 W14 W15 negativ . . . . . -WO2 chir_09 W1 OP3 O21 O5 cross4 O7 O52 O14 . . -WO2 chir_10 W2 OP7 O44 O28 cross4 O5 O37 O31 . . -WO2 chir_11 W3 OP2 O24 O2 cross4 O15 O11 O8 . . -WO2 chir_12 W4 OP6 O47 O2 cross4 O29 O34 O38 . . -WO2 chir_13 W6 OP5 O45 O4 cross4 O28 O32 O39 . . -WO2 chir_14 W7 O1 O13 OP2 cross4 O15 O25 O9 . . -WO2 chir_15 W8 O48 OP6 O30 cross4 O36 O38 O1 . . -WO2 chir_16 W9 OP3 O20 O9 cross4 O6 O14 O12 . . -WO2 chir_17 W10 O6 O35 O37 cross4 O43 O30 OP7 . . -WO2 chir_18 W12 OP5 O46 O29 cross4 O3 O39 O33 . . -WO2 chir_19 W16 O54 OP4 O10 cross4 O17 O19 O11 . . +WO2 chir_1 P1 OP2 OP3 OP4 both +WO2 chir_2 P2 OP6 OP7 OP8 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO2 acedrg 288 "dictionary generator" +WO2 acedrg_database 12 "data source" +WO2 rdkit 2019.09.1 "Chemoinformatics tool" +WO2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WO2 servalcat 0.4.62 'optimization tool' diff --git a/w/WO4.cif b/w/WO4.cif index bdec17338d..47c2a70e3a 100644 --- a/w/WO4.cif +++ b/w/WO4.cif @@ -7,49 +7,212 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO4 WO4 'TUNGSTATE(VI)ION ' NON-POLYMER 5 5 . +WO4 WO4 wo4 NON-POLYMER 1 1 '.' data_comp_WO4 +_chem_comp.id WO4 +_chem_comp.name TUNGSTATE(VI)ION +_chem_comp.type NON-POLYMER +_chem_comp.pdbx_type HETAI +_chem_comp.formula "O4 W" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -2 +_chem_comp.pdbx_initial_date 1999-07-08 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 247.838 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code WO4 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details ? +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1ATG +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -WO4 O4 O O -1.000 0.000 0.000 0.000 -WO4 W W W 0.000 -1.839 0.000 -0.394 -WO4 O1 O O 0.000 -2.267 -1.536 -1.392 -WO4 O2 O O 0.000 -2.267 1.536 -1.392 -WO4 O3 O O -1.000 -2.824 0.000 1.209 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -WO4 O4 n/a W START -WO4 W O4 O3 . -WO4 O1 W . . -WO4 O2 W . . -WO4 O3 W . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +WO4 W W W W 0 1 N N N N N N 7.813 23.348 15.289 W WO4 1 +WO4 O1 O1 O O 0 1 N N N N N N 6.079 23.311 14.903 O1 WO4 2 +WO4 O2 O2 O O 0 1 N N N N N N 8.260 24.860 16.000 O2 WO4 3 +WO4 O3 O3 O O -1 1 N N N N N N 8.235 22.071 16.435 O3 WO4 4 +WO4 O4 O4 O O -1 1 N N N N N N 8.794 23.108 13.834 O4 WO4 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO4 O1 W double 2.040 0.020 2.040 0.020 -WO4 O2 W double 2.040 0.020 2.040 0.020 -WO4 O3 W single 2.040 0.020 2.040 0.020 -WO4 W O4 single 2.040 0.020 2.040 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +WO4 W O1 DOUB N N 1 1.74 0.03 1.74 0.03 +WO4 W O2 DOUB N N 2 1.74 0.03 1.74 0.03 +WO4 W O3 SING N N 3 1.74 0.03 1.74 0.03 +WO4 W O4 SING N N 4 1.74 0.03 1.74 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +WO4 SMILES ACDLabs 10.04 "[O-][W]([O-])(=O)=O" +WO4 SMILES_CANONICAL CACTVS 3.341 "[O-][W]([O-])(=O)=O" +WO4 SMILES CACTVS 3.341 "[O-][W]([O-])(=O)=O" +WO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][W](=O)(=O)[O-]" +WO4 SMILES "OpenEye OEToolkits" 1.5.0 "[O-][W](=O)(=O)[O-]" +WO4 InChI InChI 1.03 InChI=1S/4O.W/q;;2*-1; +WO4 InChIKey InChI 1.03 PBYZMCDFOULPGH-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +WO4 "SYSTEMATIC NAME" ACDLabs 10.04 dioxido(dioxo)tungsten +WO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxido-dioxo-tungsten + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +WO4 'Create component' 1999-07-08 RCSB +WO4 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +WO4 W W 4.299 0.000 1 +WO4 O1 O 5.598 0.750 2 +WO4 O2 O 3.000 -0.750 3 +WO4 O3 O 3.549 1.299 4 +WO4 O4 O 5.049 -1.299 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +WO4 W O1 DOUBLE NONE 1 +WO4 W O2 DOUBLE NONE 2 +WO4 W O3 SINGLE NONE 3 +WO4 W O4 SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id WO4 +_pdbe_chem_comp_rdkit_properties.exactmw 247.932 +_pdbe_chem_comp_rdkit_properties.amw 247.836 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 31.771 +_pdbe_chem_comp_rdkit_properties.tpsa 80.260 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.618 +_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 +_pdbe_chem_comp_rdkit_properties.chi0v 4.975 +_pdbe_chem_comp_rdkit_properties.chi1v 5.457 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.041 +_pdbe_chem_comp_rdkit_properties.chi1n 0.667 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.208 +_pdbe_chem_comp_rdkit_properties.kappa1 5.208 +_pdbe_chem_comp_rdkit_properties.kappa2 1.124 +_pdbe_chem_comp_rdkit_properties.kappa3 472.935 +_pdbe_chem_comp_rdkit_properties.Phi 1.171 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +WO4 UniChem PDBe WO4 +WO4 UniChem ChEBI 46502 +WO4 UniChem fdasrs SW0Y0WQ46I +WO4 UniChem PubChem 24465 +WO4 UniChem ACTor 51682-10-1 +WO4 UniChem Rhea 46502 +WO4 UniChem ChemicalBook CB41411564 +WO4 UniChem BindingDb 50080994 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +WO4 W 0.878 -0.104 -0.064 ETKDGv3 1 +WO4 O1 0.261 0.140 1.766 ETKDGv3 2 +WO4 O2 -1.152 1.516 -0.481 ETKDGv3 3 +WO4 O3 -1.263 -1.490 -0.235 ETKDGv3 4 +WO4 O4 1.276 -0.063 -0.987 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +221,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO4 O4 W O1 109.468 3.000 -WO4 O4 W O2 109.468 3.000 -WO4 O4 W O3 109.477 3.000 -WO4 O1 W O2 109.477 3.000 -WO4 O1 W O3 109.468 3.000 -WO4 O2 W O3 109.468 3.000 +WO4 O3 W O4 89.679 6.998 +WO4 O3 W O1 89.679 6.998 +WO4 O3 W O2 89.679 6.998 +WO4 O4 W O1 168.941 8.321 +WO4 O4 W O2 89.679 6.998 +WO4 O1 W O2 89.679 6.998 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -WO4 chir_01 W O4 O1 O2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WO4 servalcat 0.4.62 'optimization tool' diff --git a/w/WO5.cif b/w/WO5.cif index 8d0663403d..e2bae12f46 100644 --- a/w/WO5.cif +++ b/w/WO5.cif @@ -7,29 +7,31 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO5 WO5 'TUNGSTATE(VI) ION ' NON-POLYMER 11 6 . +WO5 WO5 "TUNGSTATE(VI) ION" NON-POLYMER 10 5 . data_comp_WO5 + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO5 O5 O OH1 0.000 0.000 0.000 0.000 -WO5 H5 H H 0.000 0.058 0.836 0.434 -WO5 W W W 0.000 -1.764 -0.959 0.071 -WO5 O4 O OH1 0.000 -0.988 -2.466 -1.007 -WO5 H4 H H 0.000 -0.085 -2.393 -1.270 -WO5 O2 O OH1 0.000 -2.333 -0.041 -1.623 -WO5 H2 H H 0.000 -1.721 0.558 -2.019 -WO5 O3 O OH1 0.000 -2.541 0.548 1.150 -WO5 H3 H H 0.000 -1.974 1.274 1.354 -WO5 O1 O OH1 0.000 -1.195 -1.877 1.765 -WO5 H1 H H 0.000 -0.337 -1.676 2.102 +WO5 W W W W 5.00 11.520 28.558 9.944 +WO5 O1 O1 O O -1 12.349 28.572 8.437 +WO5 O2 O2 O O -1 11.175 28.445 11.630 +WO5 O3 O3 O O -1 9.862 29.005 9.319 +WO5 O4 O4 O O -1 11.417 26.844 9.814 +WO5 O5 O5 O O -1 12.106 30.151 10.222 +WO5 H1 H1 H H 0 11.772 28.578 7.791 +WO5 H2 H2 H H 0 10.444 27.999 11.756 +WO5 H3 H3 H H 0 9.252 28.589 9.771 +WO5 H4 H4 H H 0 10.586 26.601 9.811 +WO5 H5 H5 H H 0 11.442 30.706 10.230 loop_ _chem_comp_tree.comp_id @@ -37,37 +39,53 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -WO5 O5 n/a W START -WO5 H5 O5 . . -WO5 W O5 O1 . -WO5 O4 W H4 . -WO5 H4 O4 . . -WO5 O2 W H2 . -WO5 H2 O2 . . -WO5 O3 W H3 . -WO5 H3 O3 . . -WO5 O1 W H1 . -WO5 H1 O1 . END +WO5 O5 n/a W START +WO5 H5 O5 . . +WO5 W O5 O1 . +WO5 O4 W H4 . +WO5 H4 O4 . . +WO5 O2 W H2 . +WO5 H2 O2 . . +WO5 O3 W H3 . +WO5 H3 O3 . . +WO5 O1 W H1 . +WO5 H1 O1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WO5 O1 O(H) +WO5 O2 O(H) +WO5 O3 O(H) +WO5 O4 O(H) +WO5 O5 O(H) +WO5 H1 H(O) +WO5 H2 H(O) +WO5 H3 H(O) +WO5 H4 H(O) +WO5 H5 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO5 O1 W single 2.234 0.020 2.234 0.020 -WO5 O2 W single 2.234 0.020 2.234 0.020 -WO5 O3 W single 2.234 0.020 2.234 0.020 -WO5 O4 W single 2.234 0.020 2.234 0.020 -WO5 W O5 single 2.234 0.020 2.234 0.020 -WO5 H1 O1 single 0.970 0.012 0.967 0.020 -WO5 H2 O2 single 0.970 0.012 0.967 0.020 -WO5 H3 O3 single 0.970 0.012 0.967 0.020 -WO5 H4 O4 single 0.970 0.012 0.967 0.020 -WO5 H5 O5 single 0.970 0.012 0.967 0.020 +WO5 W O1 SING n 1.72 0.05 1.72 0.05 +WO5 W O2 SING n 1.72 0.05 1.72 0.05 +WO5 W O3 SING n 1.79 0.17 1.79 0.17 +WO5 W O4 SING n 1.72 0.05 1.72 0.05 +WO5 W O5 SING n 1.72 0.05 1.72 0.05 +WO5 O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +WO5 O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +WO5 O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +WO5 O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +WO5 O5 H5 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -76,49 +94,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO5 H5 O5 W 120.000 3.000 -WO5 O5 W O4 90.000 3.000 -WO5 O5 W O2 90.000 3.000 -WO5 O5 W O3 90.000 3.000 -WO5 O5 W O1 90.000 3.000 -WO5 O4 W O2 90.000 3.000 -WO5 O4 W O3 180.000 3.000 -WO5 O2 W O3 90.000 3.000 -WO5 O4 W O1 90.000 3.000 -WO5 O2 W O1 180.000 3.000 -WO5 O3 W O1 90.000 3.000 -WO5 W O4 H4 120.000 3.000 -WO5 W O2 H2 120.000 3.000 -WO5 W O3 H3 120.000 3.000 -WO5 W O1 H1 120.000 3.000 +WO5 W O1 H1 109.47 5.0 +WO5 W O2 H2 109.47 5.0 +WO5 W O3 H3 109.47 5.0 +WO5 W O4 H4 109.47 5.0 +WO5 W O5 H5 109.47 5.0 +WO5 O1 W O3 96.802 7.176 +WO5 O1 W O4 88.843 6.551 +WO5 O1 W O5 88.843 6.551 +WO5 O1 W O2 161.387 6.781 +WO5 O3 W O4 96.802 7.176 +WO5 O3 W O5 96.802 7.176 +WO5 O3 W O2 96.802 7.176 +WO5 O4 W O5 161.387 6.781 +WO5 O4 W O2 88.843 6.551 +WO5 O5 W O2 88.843 6.551 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -WO5 var_1 H5 O5 W O3 0.000 20.000 1 -WO5 var_2 H4 O4 W O5 0.000 20.000 1 -WO5 var_3 H2 O2 W O5 0.000 20.000 1 -WO5 var_4 H3 O3 W O5 0.000 20.000 1 -WO5 var_5 H1 O1 W O5 0.000 20.000 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO5 acedrg 290 "dictionary generator" +WO5 acedrg_database 12 "data source" +WO5 rdkit 2019.09.1 "Chemoinformatics tool" +WO5 servalcat 0.4.62 'optimization tool' loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -WO5 chir_01 W O5 . O3 cross4 O1 O4 O2 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WO5 servalcat 0.4.62 'optimization tool' diff --git a/w/WO6.cif b/w/WO6.cif index c9fb0f03b0..46580a1c14 100644 --- a/w/WO6.cif +++ b/w/WO6.cif @@ -7,49 +7,202 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO6 WO6 'trioxido(oxo)tungsten ' NON-POLYMER 5 5 . +WO6 WO6 wo6 NON-POLYMER 1 1 '.' data_comp_WO6 +_chem_comp.id WO6 +_chem_comp.name trioxido(oxo)tungsten +_chem_comp.type NON-POLYMER +_chem_comp.formula "O4 W" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms ? +_chem_comp.pdbx_formal_charge -3 +_chem_comp.pdbx_initial_date 2007-12-12 +_chem_comp.pdbx_modified_date 2011-06-04 +_chem_comp.pdbx_ambiguous_flag N +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 247.838 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code WO6 +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 2RB5 +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site RCSB + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -WO6 O4 O O -1.000 0.000 0.000 0.000 -WO6 W W W 0.000 -1.733 0.000 -0.886 -WO6 O1 O O 0.000 -2.727 1.589 -0.364 -WO6 O2 O O -1.000 -2.727 -1.589 -0.364 -WO6 O3 O O -1.000 -1.476 0.000 -2.814 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -WO6 O4 n/a W START -WO6 W O4 O3 . -WO6 O1 W . . -WO6 O2 W . . -WO6 O3 W . END +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +WO6 W W W W 0 1 N N N N N N 12.441 30.492 39.777 W WO6 1 +WO6 O1 O1 O O 0 1 N N N N N N 12.158 30.470 37.981 O1 WO6 2 +WO6 O2 O2 O O -1 1 N N N N N N 12.571 32.197 40.078 O2 WO6 3 +WO6 O3 O3 O O -1 1 N N N N N N 13.860 29.598 39.662 O3 WO6 4 +WO6 O4 O4 O O -1 1 N N N N N N 10.982 29.719 40.087 O4 WO6 5 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO6 O2 W single 2.040 0.020 2.040 0.020 -WO6 O1 W double 2.040 0.020 2.040 0.020 -WO6 O3 W single 2.040 0.020 2.040 0.020 -WO6 W O4 single 2.040 0.020 2.040 0.020 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +WO6 W O2 SING N N 1 1.71 0.05 1.71 0.05 +WO6 W O1 DOUB N N 2 1.85 0.06 1.85 0.06 +WO6 O3 W SING N N 3 1.71 0.05 1.71 0.05 +WO6 O4 W SING N N 4 1.71 0.05 1.71 0.05 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +WO6 SMILES ACDLabs 10.04 "[O-][W]([O-])([O-])=O" +WO6 SMILES_CANONICAL CACTVS 3.341 "[O-][W]([O-])([O-])=O" +WO6 SMILES CACTVS 3.341 "[O-][W]([O-])([O-])=O" +WO6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][W](=O)([O-])[O-]" +WO6 SMILES "OpenEye OEToolkits" 1.5.0 "[O-][W](=O)([O-])[O-]" +WO6 InChI InChI 1.03 InChI=1S/4O.W/q;3*-1; +WO6 InChIKey InChI 1.03 PTYLJMYMINBGLK-UHFFFAOYSA-N + +loop_ +_pdbx_chem_comp_identifier.comp_id +_pdbx_chem_comp_identifier.type +_pdbx_chem_comp_identifier.program +_pdbx_chem_comp_identifier.program_version +_pdbx_chem_comp_identifier.identifier +WO6 "SYSTEMATIC NAME" ACDLabs 10.04 trioxido(oxo)tungsten +WO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trioxido-oxo-tungsten + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +WO6 'Create component' 2007-12-12 RCSB +WO6 'Modify descriptor' 2011-06-04 RCSB + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +WO6 W W -0.001 0.220 1 +WO6 O1 O 1.296 0.973 2 +WO6 O2 O 0.753 -1.077 3 +WO6 O3 O -0.747 -1.081 4 +WO6 O4 O -1.302 0.966 5 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +WO6 W O2 SINGLE NONE 1 +WO6 W O1 DOUBLE NONE 2 +WO6 O3 W SINGLE NONE 3 +WO6 O4 W SINGLE NONE 4 + +_pdbe_chem_comp_rdkit_properties.comp_id WO6 +_pdbe_chem_comp_rdkit_properties.exactmw 247.932 +_pdbe_chem_comp_rdkit_properties.amw 247.836 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 4 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumAtoms 5 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 32.550 +_pdbe_chem_comp_rdkit_properties.tpsa 86.250 +_pdbe_chem_comp_rdkit_properties.CrippenClogP -3.688 +_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 +_pdbe_chem_comp_rdkit_properties.chi0v 4.975 +_pdbe_chem_comp_rdkit_properties.chi1v 5.457 +_pdbe_chem_comp_rdkit_properties.chi2v 0 +_pdbe_chem_comp_rdkit_properties.chi3v 0 +_pdbe_chem_comp_rdkit_properties.chi4v 0 +_pdbe_chem_comp_rdkit_properties.chi0n 2.041 +_pdbe_chem_comp_rdkit_properties.chi1n 0.667 +_pdbe_chem_comp_rdkit_properties.chi2n 0 +_pdbe_chem_comp_rdkit_properties.chi3n 0 +_pdbe_chem_comp_rdkit_properties.chi4n 0 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.368 +_pdbe_chem_comp_rdkit_properties.kappa1 5.368 +_pdbe_chem_comp_rdkit_properties.kappa2 1.222 +_pdbe_chem_comp_rdkit_properties.kappa3 180.618 +_pdbe_chem_comp_rdkit_properties.Phi 1.312 + +_pdbe_chem_comp_external_mappings.comp_id WO6 +_pdbe_chem_comp_external_mappings.source UniChem +_pdbe_chem_comp_external_mappings.resource PDBe +_pdbe_chem_comp_external_mappings.resource_id WO6 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +WO6 W 0.012 -0.295 0.612 ETKDGv3 1 +WO6 O1 1.529 -0.263 -1.084 ETKDGv3 2 +WO6 O2 -0.465 1.819 -0.431 ETKDGv3 3 +WO6 O3 0.280 -0.220 1.627 ETKDGv3 4 +WO6 O4 -1.356 -1.041 -0.723 ETKDGv3 5 loop_ _chem_comp_angle.comp_id @@ -58,19 +211,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO6 O4 W O1 109.457 3.000 -WO6 O4 W O2 109.457 3.000 -WO6 O4 W O3 109.500 3.000 -WO6 O1 W O2 109.500 3.000 -WO6 O1 W O3 109.457 3.000 -WO6 O2 W O3 109.457 3.000 +WO6 O1 W O3 90.269 6.552 +WO6 O1 W O4 90.269 6.552 +WO6 O1 W O2 90.269 6.552 +WO6 O3 W O4 118.958 8.64 +WO6 O3 W O2 118.958 8.64 +WO6 O4 W O2 118.958 8.64 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -WO6 chir_01 W O4 O1 O2 both +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WO6 servalcat 0.4.62 'optimization tool' diff --git a/w/WPC.cif b/w/WPC.cif new file mode 100644 index 0000000000..21fd3b7ef7 --- /dev/null +++ b/w/WPC.cif @@ -0,0 +1,586 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WPC WPC "[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron" NON-POLYMER 56 40 . + +data_comp_WPC + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WPC FE FE FE FE 2.00 65.299 -55.294 -8.733 +WPC C24 C24 C CR16 0 69.179 -51.313 -9.054 +WPC C23 C23 C CR16 0 70.521 -51.311 -9.372 +WPC C22 C22 C CR16 0 71.190 -52.487 -9.714 +WPC C21 C21 C CR16 0 70.537 -53.701 -9.748 +WPC C6 C6 C CR56 0 68.516 -52.535 -9.088 +WPC C7 C7 C CR5 0 67.155 -52.922 -8.825 +WPC N3 N3 N N 0 66.174 -52.043 -8.456 +WPC C4 C4 C CR5 0 64.869 -52.361 -8.193 +WPC C1 C1 C CR56 0 63.870 -51.393 -7.825 +WPC C25 C25 C CR16 0 63.905 -50.015 -7.644 +WPC C26 C26 C CR16 0 62.728 -49.393 -7.282 +WPC C27 C27 C CR16 0 61.548 -50.116 -7.104 +WPC C28 C28 C CR16 0 61.508 -51.483 -7.283 +WPC C2 C2 C CR56 0 62.692 -52.115 -7.648 +WPC N2 N2 N NRD5 -1 67.017 -54.240 -8.999 +WPC N6 N6 N NRD5 -1 63.581 -56.348 -8.470 +WPC N4 N4 N NRD5 0 66.274 -57.008 -9.229 +WPC N1 N1 N NRD5 0 64.325 -53.581 -8.233 +WPC C3 C3 C CR5 0 63.031 -53.487 -7.916 +WPC N7 N7 N N 0 62.133 -54.518 -7.848 +WPC C16 C16 C CR5 0 62.405 -55.835 -8.096 +WPC C5 C5 C CR56 0 69.183 -53.709 -9.429 +WPC C8 C8 C CR5 0 68.196 -54.754 -9.358 +WPC N5 N5 N N 0 68.463 -56.069 -9.627 +WPC C11 C11 C CR5 0 67.569 -57.101 -9.545 +WPC C10 C10 C CR56 0 67.911 -58.476 -9.798 +WPC C20 C20 C CR16 0 69.096 -59.108 -10.157 +WPC C19 C19 C CR16 0 69.061 -60.478 -10.321 +WPC C18 C18 C CR16 0 67.882 -61.202 -10.134 +WPC C17 C17 C CR16 0 66.704 -60.579 -9.778 +WPC C9 C9 C CR56 0 66.735 -59.199 -9.612 +WPC C12 C12 C CR5 0 65.733 -58.229 -9.254 +WPC N8 N8 N N 0 64.430 -58.548 -8.987 +WPC C15 C15 C CR5 0 63.450 -57.670 -8.615 +WPC C14 C14 C CR56 0 62.097 -58.061 -8.318 +WPC C32 C32 C CR16 0 61.443 -59.289 -8.315 +WPC C13 C13 C CR56 0 61.428 -56.886 -7.986 +WPC C29 C29 C CR16 0 60.081 -56.898 -7.640 +WPC C30 C30 C CR16 0 59.436 -58.117 -7.638 +WPC C31 C31 C CR16 0 60.107 -59.295 -7.971 +WPC H1 H1 H H 0 68.731 -50.516 -8.823 +WPC H2 H2 H H 0 70.997 -50.497 -9.358 +WPC H3 H3 H H 0 72.108 -52.450 -9.926 +WPC H4 H4 H H 0 70.993 -54.493 -9.980 +WPC H5 H5 H H 0 64.700 -49.522 -7.762 +WPC H6 H6 H H 0 62.721 -48.459 -7.151 +WPC H7 H7 H H 0 60.760 -49.659 -6.856 +WPC H8 H8 H H 0 60.708 -51.967 -7.162 +WPC H9 H9 H H 0 69.895 -58.623 -10.285 +WPC H10 H10 H H 0 69.849 -60.934 -10.564 +WPC H11 H11 H H 0 67.892 -62.137 -10.254 +WPC H12 H12 H H 0 65.911 -61.073 -9.653 +WPC H13 H13 H H 0 61.892 -60.087 -8.540 +WPC H14 H14 H H 0 59.623 -56.105 -7.414 +WPC H15 H15 H H 0 58.523 -58.157 -7.407 +WPC H16 H16 H H 0 59.637 -60.112 -7.960 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WPC C24 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C23 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C22 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C6 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C7 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC N3 N(C[5a]C[5a,6a]N[5a])2 +WPC C4 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC C1 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C25 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C26 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C27 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C28 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C2 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC N2 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +WPC N6 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +WPC N4 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +WPC N1 N[5a](C[5a]C[5a,6a]N)2{2|C<3>} +WPC C3 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC N7 N(C[5a]C[5a,6a]N[5a])2 +WPC C16 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC C5 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C8 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC N5 N(C[5a]C[5a,6a]N[5a])2 +WPC C11 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC C10 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C20 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C18 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C17 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C9 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C12 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC N8 N(C[5a]C[5a,6a]N[5a])2 +WPC C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(NC[5a]){1|H<1>,1|N<2>,2|C<3>} +WPC C14 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C32 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>} +WPC C29 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +WPC C30 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC C31 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WPC H1 H(C[6a]C[5a,6a]C[6a]) +WPC H2 H(C[6a]C[6a]2) +WPC H3 H(C[6a]C[6a]2) +WPC H4 H(C[6a]C[5a,6a]C[6a]) +WPC H5 H(C[6a]C[5a,6a]C[6a]) +WPC H6 H(C[6a]C[6a]2) +WPC H7 H(C[6a]C[6a]2) +WPC H8 H(C[6a]C[5a,6a]C[6a]) +WPC H9 H(C[6a]C[5a,6a]C[6a]) +WPC H10 H(C[6a]C[6a]2) +WPC H11 H(C[6a]C[6a]2) +WPC H12 H(C[6a]C[5a,6a]C[6a]) +WPC H13 H(C[6a]C[5a,6a]C[6a]) +WPC H14 H(C[6a]C[5a,6a]C[6a]) +WPC H15 H(C[6a]C[6a]2) +WPC H16 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WPC N4 FE SING n 2.04 0.09 2.04 0.09 +WPC N2 FE SING n 2.04 0.09 2.04 0.09 +WPC FE N6 SING n 2.04 0.09 2.04 0.09 +WPC FE N1 SING n 2.04 0.09 2.04 0.09 +WPC C19 C18 DOUBLE y 1.395 0.0120 1.395 0.0120 +WPC C20 C19 SINGLE y 1.379 0.0113 1.379 0.0113 +WPC C18 C17 SINGLE y 1.379 0.0113 1.379 0.0113 +WPC C10 C20 DOUBLE y 1.391 0.0106 1.391 0.0106 +WPC C17 C9 DOUBLE y 1.391 0.0106 1.391 0.0106 +WPC C10 C9 SINGLE y 1.395 0.0122 1.395 0.0122 +WPC C11 C10 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC C22 C21 DOUBLE y 1.379 0.0113 1.379 0.0113 +WPC C21 C5 SINGLE y 1.391 0.0106 1.391 0.0106 +WPC C23 C22 SINGLE y 1.395 0.0120 1.395 0.0120 +WPC C9 C12 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC N5 C11 SINGLE n 1.360 0.0200 1.360 0.0200 +WPC C8 N5 DOUBLE n 1.360 0.0200 1.360 0.0200 +WPC C5 C8 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC C6 C5 DOUBLE y 1.395 0.0122 1.395 0.0122 +WPC N4 C11 DOUBLE y 1.330 0.0200 1.330 0.0200 +WPC C24 C23 DOUBLE y 1.379 0.0113 1.379 0.0113 +WPC N2 C8 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC N4 C12 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC C12 N8 DOUBLE n 1.360 0.0200 1.360 0.0200 +WPC C24 C6 SINGLE y 1.391 0.0106 1.391 0.0106 +WPC C6 C7 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC C7 N2 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC C7 N3 DOUBLE n 1.360 0.0200 1.360 0.0200 +WPC N8 C15 SINGLE n 1.360 0.0200 1.360 0.0200 +WPC N3 C4 SINGLE n 1.360 0.0200 1.360 0.0200 +WPC N6 C15 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC C15 C14 DOUBLE y 1.440 0.0196 1.440 0.0196 +WPC C14 C32 SINGLE y 1.391 0.0106 1.391 0.0106 +WPC C32 C31 DOUBLE y 1.379 0.0113 1.379 0.0113 +WPC C4 N1 DOUBLE y 1.330 0.0200 1.330 0.0200 +WPC C4 C1 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC N6 C16 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC N1 C3 SINGLE y 1.330 0.0200 1.330 0.0200 +WPC C14 C13 SINGLE y 1.395 0.0122 1.395 0.0122 +WPC C30 C31 SINGLE y 1.395 0.0120 1.395 0.0120 +WPC C16 C13 DOUBLE y 1.440 0.0196 1.440 0.0196 +WPC N7 C16 SINGLE n 1.360 0.0200 1.360 0.0200 +WPC C13 C29 SINGLE y 1.391 0.0106 1.391 0.0106 +WPC C3 N7 DOUBLE n 1.360 0.0200 1.360 0.0200 +WPC C2 C3 SINGLE y 1.440 0.0196 1.440 0.0196 +WPC C1 C25 DOUBLE y 1.391 0.0106 1.391 0.0106 +WPC C1 C2 SINGLE y 1.395 0.0122 1.395 0.0122 +WPC C25 C26 SINGLE y 1.379 0.0113 1.379 0.0113 +WPC C29 C30 DOUBLE y 1.379 0.0113 1.379 0.0113 +WPC C28 C2 DOUBLE y 1.391 0.0106 1.391 0.0106 +WPC C26 C27 DOUBLE y 1.395 0.0120 1.395 0.0120 +WPC C27 C28 SINGLE y 1.379 0.0113 1.379 0.0113 +WPC C24 H1 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C23 H2 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C22 H3 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C21 H4 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C25 H5 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C26 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C27 H7 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C28 H8 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C20 H9 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C19 H10 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C18 H11 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C17 H12 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C32 H13 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C29 H14 SINGLE n 1.085 0.0150 0.943 0.0168 +WPC C30 H15 SINGLE n 1.085 0.0150 0.943 0.0167 +WPC C31 H16 SINGLE n 1.085 0.0150 0.943 0.0167 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WPC C23 C24 C6 117.459 1.50 +WPC C23 C24 H1 121.048 1.50 +WPC C6 C24 H1 121.493 1.50 +WPC C22 C23 C24 121.275 1.50 +WPC C22 C23 H2 119.322 1.50 +WPC C24 C23 H2 119.399 1.50 +WPC C21 C22 C23 121.275 1.50 +WPC C21 C22 H3 119.399 1.50 +WPC C23 C22 H3 119.322 1.50 +WPC C22 C21 C5 117.459 1.50 +WPC C22 C21 H4 121.048 1.50 +WPC C5 C21 H4 121.493 1.50 +WPC C5 C6 C24 121.271 1.50 +WPC C5 C6 C7 106.897 3.00 +WPC C24 C6 C7 131.832 3.00 +WPC C6 C7 N2 109.941 1.50 +WPC C6 C7 N3 123.866 3.00 +WPC N2 C7 N3 126.194 3.00 +WPC C7 N3 C4 123.123 3.00 +WPC N3 C4 N1 126.194 3.00 +WPC N3 C4 C1 123.866 3.00 +WPC N1 C4 C1 109.941 1.50 +WPC C4 C1 C25 131.832 3.00 +WPC C4 C1 C2 106.897 3.00 +WPC C25 C1 C2 121.271 1.50 +WPC C1 C25 C26 117.459 1.50 +WPC C1 C25 H5 121.493 1.50 +WPC C26 C25 H5 121.048 1.50 +WPC C25 C26 C27 121.275 1.50 +WPC C25 C26 H6 119.399 1.50 +WPC C27 C26 H6 119.322 1.50 +WPC C26 C27 C28 121.275 1.50 +WPC C26 C27 H7 119.322 1.50 +WPC C28 C27 H7 119.399 1.50 +WPC C2 C28 C27 117.459 1.50 +WPC C2 C28 H8 121.493 1.50 +WPC C27 C28 H8 121.048 1.50 +WPC C3 C2 C1 106.897 3.00 +WPC C3 C2 C28 131.832 3.00 +WPC C1 C2 C28 121.271 1.50 +WPC C8 N2 C7 106.324 3.00 +WPC C15 N6 C16 106.324 3.00 +WPC C11 N4 C12 106.324 3.00 +WPC C4 N1 C3 106.324 3.00 +WPC N1 C3 N7 126.194 3.00 +WPC N1 C3 C2 109.941 1.50 +WPC N7 C3 C2 123.866 3.00 +WPC C16 N7 C3 123.123 3.00 +WPC N6 C16 C13 109.941 1.50 +WPC N6 C16 N7 126.194 3.00 +WPC C13 C16 N7 123.866 3.00 +WPC C21 C5 C8 131.832 3.00 +WPC C21 C5 C6 121.271 1.50 +WPC C8 C5 C6 106.897 3.00 +WPC N5 C8 C5 123.866 3.00 +WPC N5 C8 N2 126.194 3.00 +WPC C5 C8 N2 109.941 1.50 +WPC C11 N5 C8 123.123 3.00 +WPC C10 C11 N5 123.866 3.00 +WPC C10 C11 N4 109.941 1.50 +WPC N5 C11 N4 126.194 3.00 +WPC C20 C10 C9 121.271 1.50 +WPC C20 C10 C11 131.832 3.00 +WPC C9 C10 C11 106.897 3.00 +WPC C19 C20 C10 117.459 1.50 +WPC C19 C20 H9 121.048 1.50 +WPC C10 C20 H9 121.493 1.50 +WPC C18 C19 C20 121.275 1.50 +WPC C18 C19 H10 119.322 1.50 +WPC C20 C19 H10 119.399 1.50 +WPC C19 C18 C17 121.275 1.50 +WPC C19 C18 H11 119.322 1.50 +WPC C17 C18 H11 119.399 1.50 +WPC C18 C17 C9 117.459 1.50 +WPC C18 C17 H12 121.048 1.50 +WPC C9 C17 H12 121.493 1.50 +WPC C17 C9 C10 121.271 1.50 +WPC C17 C9 C12 131.832 3.00 +WPC C10 C9 C12 106.897 3.00 +WPC C9 C12 N4 109.941 1.50 +WPC C9 C12 N8 123.866 3.00 +WPC N4 C12 N8 126.194 3.00 +WPC C12 N8 C15 123.123 3.00 +WPC N8 C15 N6 126.194 3.00 +WPC N8 C15 C14 123.866 3.00 +WPC N6 C15 C14 109.941 1.50 +WPC C15 C14 C32 131.832 3.00 +WPC C15 C14 C13 106.897 3.00 +WPC C32 C14 C13 121.271 1.50 +WPC C14 C32 C31 117.459 1.50 +WPC C14 C32 H13 121.493 1.50 +WPC C31 C32 H13 121.048 1.50 +WPC C14 C13 C16 106.897 3.00 +WPC C14 C13 C29 121.271 1.50 +WPC C16 C13 C29 131.832 3.00 +WPC C13 C29 C30 117.459 1.50 +WPC C13 C29 H14 121.493 1.50 +WPC C30 C29 H14 121.048 1.50 +WPC C31 C30 C29 121.275 1.50 +WPC C31 C30 H15 119.322 1.50 +WPC C29 C30 H15 119.399 1.50 +WPC C32 C31 C30 121.275 1.50 +WPC C32 C31 H16 119.399 1.50 +WPC C30 C31 H16 119.322 1.50 +WPC N4 FE N6 90.0 5.0 +WPC N4 FE N1 180.0 5.0 +WPC N4 FE N2 90.0 5.0 +WPC N6 FE N1 90.0 5.0 +WPC N6 FE N2 180.0 5.0 +WPC N1 FE N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WPC const_101 C22 C23 C24 C6 0.000 0.0 1 +WPC const_104 H2 C23 C24 H1 0.000 0.0 1 +WPC const_137 C23 C24 C6 C5 0.000 0.0 1 +WPC const_140 H1 C24 C6 C7 0.000 0.0 1 +WPC const_77 C25 C26 C27 C28 0.000 0.0 1 +WPC const_80 H6 C26 C27 H7 0.000 0.0 1 +WPC const_81 C26 C27 C28 C2 0.000 0.0 1 +WPC const_84 H7 C27 C28 H8 0.000 0.0 1 +WPC const_85 C1 C2 C28 C27 0.000 0.0 1 +WPC const_88 C3 C2 C28 H8 0.000 0.0 1 +WPC const_93 C1 C2 C3 N1 0.000 0.0 1 +WPC const_96 C28 C2 C3 N7 0.000 0.0 1 +WPC const_125 C5 C8 N2 C7 0.000 0.0 1 +WPC const_155 C13 C16 N6 C15 0.000 0.0 1 +WPC const_35 C14 C15 N6 C16 0.000 0.0 1 +WPC const_sp2_sp2_1 C10 C11 N4 C12 0.000 0.0 1 +WPC const_133 C9 C12 N4 C11 0.000 0.0 1 +WPC const_91 C2 C3 N1 C4 0.000 0.0 1 +WPC sp2_sp2_159 N1 C3 N7 C16 180.000 5.0 2 +WPC sp2_sp2_157 N6 C16 N7 C3 180.000 5.0 2 +WPC const_105 C21 C22 C23 C24 0.000 0.0 1 +WPC const_108 H3 C22 C23 H2 0.000 0.0 1 +WPC const_45 C14 C13 C16 N6 0.000 0.0 1 +WPC const_48 C29 C13 C16 N7 0.000 0.0 1 +WPC const_121 C6 C5 C8 N2 0.000 0.0 1 +WPC const_124 C21 C5 C8 N5 0.000 0.0 1 +WPC sp2_sp2_131 C5 C8 N5 C11 180.000 5.0 2 +WPC sp2_sp2_129 C10 C11 N5 C8 180.000 5.0 2 +WPC const_sp2_sp2_3 C9 C10 C11 N4 0.000 0.0 1 +WPC const_sp2_sp2_6 C20 C10 C11 N5 0.000 0.0 1 +WPC const_15 C9 C10 C20 C19 0.000 0.0 1 +WPC const_18 C11 C10 C20 H9 0.000 0.0 1 +WPC const_sp2_sp2_7 C20 C10 C9 C17 0.000 0.0 1 +WPC const_10 C11 C10 C9 C12 0.000 0.0 1 +WPC const_19 C18 C19 C20 C10 0.000 0.0 1 +WPC const_22 H10 C19 C20 H9 0.000 0.0 1 +WPC const_23 C17 C18 C19 C20 0.000 0.0 1 +WPC const_26 H11 C18 C19 H10 0.000 0.0 1 +WPC const_27 C9 C17 C18 C19 0.000 0.0 1 +WPC const_30 H12 C17 C18 H11 0.000 0.0 1 +WPC const_31 C18 C17 C9 C10 0.000 0.0 1 +WPC const_34 H12 C17 C9 C12 0.000 0.0 1 +WPC const_109 C5 C21 C22 C23 0.000 0.0 1 +WPC const_112 H4 C21 C22 H3 0.000 0.0 1 +WPC const_11 N4 C12 C9 C10 0.000 0.0 1 +WPC const_14 N8 C12 C9 C17 0.000 0.0 1 +WPC sp2_sp2_135 C9 C12 N8 C15 180.000 5.0 2 +WPC sp2_sp2_147 N6 C15 N8 C12 180.000 5.0 2 +WPC const_37 C13 C14 C15 N6 0.000 0.0 1 +WPC const_40 C32 C14 C15 N8 0.000 0.0 1 +WPC const_49 C13 C14 C32 C31 0.000 0.0 1 +WPC const_52 C15 C14 C32 H13 0.000 0.0 1 +WPC const_41 C16 C13 C14 C15 0.000 0.0 1 +WPC const_44 C29 C13 C14 C32 0.000 0.0 1 +WPC const_53 C30 C31 C32 C14 0.000 0.0 1 +WPC const_56 H16 C31 C32 H13 0.000 0.0 1 +WPC const_65 C14 C13 C29 C30 0.000 0.0 1 +WPC const_68 C16 C13 C29 H14 0.000 0.0 1 +WPC const_61 C13 C29 C30 C31 0.000 0.0 1 +WPC const_64 H14 C29 C30 H15 0.000 0.0 1 +WPC const_57 C29 C30 C31 C32 0.000 0.0 1 +WPC const_60 H15 C30 C31 H16 0.000 0.0 1 +WPC const_113 C22 C21 C5 C6 0.000 0.0 1 +WPC const_116 H4 C21 C5 C8 0.000 0.0 1 +WPC const_117 C21 C5 C6 C24 0.000 0.0 1 +WPC const_120 C8 C5 C6 C7 0.000 0.0 1 +WPC const_141 C5 C6 C7 N2 0.000 0.0 1 +WPC const_144 C24 C6 C7 N3 0.000 0.0 1 +WPC const_127 C6 C7 N2 C8 0.000 0.0 1 +WPC sp2_sp2_145 C6 C7 N3 C4 180.000 5.0 2 +WPC sp2_sp2_149 N1 C4 N3 C7 180.000 5.0 2 +WPC const_89 C1 C4 N1 C3 0.000 0.0 1 +WPC const_151 C2 C1 C4 N1 0.000 0.0 1 +WPC const_154 C25 C1 C4 N3 0.000 0.0 1 +WPC const_97 C4 C1 C2 C3 0.000 0.0 1 +WPC const_100 C25 C1 C2 C28 0.000 0.0 1 +WPC const_69 C2 C1 C25 C26 0.000 0.0 1 +WPC const_72 C4 C1 C25 H5 0.000 0.0 1 +WPC const_73 C1 C25 C26 C27 0.000 0.0 1 +WPC const_76 H5 C25 C26 H6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WPC plan-1 C21 0.020 +WPC plan-1 C22 0.020 +WPC plan-1 C23 0.020 +WPC plan-1 C24 0.020 +WPC plan-1 C5 0.020 +WPC plan-1 C6 0.020 +WPC plan-1 C7 0.020 +WPC plan-1 C8 0.020 +WPC plan-1 H1 0.020 +WPC plan-1 H2 0.020 +WPC plan-1 H3 0.020 +WPC plan-1 H4 0.020 +WPC plan-2 C1 0.020 +WPC plan-2 C2 0.020 +WPC plan-2 C25 0.020 +WPC plan-2 C26 0.020 +WPC plan-2 C27 0.020 +WPC plan-2 C28 0.020 +WPC plan-2 C3 0.020 +WPC plan-2 C4 0.020 +WPC plan-2 H5 0.020 +WPC plan-2 H6 0.020 +WPC plan-2 H7 0.020 +WPC plan-2 H8 0.020 +WPC plan-3 C1 0.020 +WPC plan-3 C2 0.020 +WPC plan-3 C25 0.020 +WPC plan-3 C28 0.020 +WPC plan-3 C3 0.020 +WPC plan-3 C4 0.020 +WPC plan-3 N1 0.020 +WPC plan-3 N3 0.020 +WPC plan-3 N7 0.020 +WPC plan-4 C21 0.020 +WPC plan-4 C24 0.020 +WPC plan-4 C5 0.020 +WPC plan-4 C6 0.020 +WPC plan-4 C7 0.020 +WPC plan-4 C8 0.020 +WPC plan-4 N2 0.020 +WPC plan-4 N3 0.020 +WPC plan-4 N5 0.020 +WPC plan-5 C13 0.020 +WPC plan-5 C14 0.020 +WPC plan-5 C15 0.020 +WPC plan-5 C16 0.020 +WPC plan-5 C29 0.020 +WPC plan-5 C32 0.020 +WPC plan-5 N6 0.020 +WPC plan-5 N7 0.020 +WPC plan-5 N8 0.020 +WPC plan-6 C10 0.020 +WPC plan-6 C11 0.020 +WPC plan-6 C12 0.020 +WPC plan-6 C17 0.020 +WPC plan-6 C20 0.020 +WPC plan-6 C9 0.020 +WPC plan-6 N4 0.020 +WPC plan-6 N5 0.020 +WPC plan-6 N8 0.020 +WPC plan-7 C10 0.020 +WPC plan-7 C11 0.020 +WPC plan-7 C12 0.020 +WPC plan-7 C17 0.020 +WPC plan-7 C18 0.020 +WPC plan-7 C19 0.020 +WPC plan-7 C20 0.020 +WPC plan-7 C9 0.020 +WPC plan-7 H10 0.020 +WPC plan-7 H11 0.020 +WPC plan-7 H12 0.020 +WPC plan-7 H9 0.020 +WPC plan-8 C13 0.020 +WPC plan-8 C14 0.020 +WPC plan-8 C15 0.020 +WPC plan-8 C16 0.020 +WPC plan-8 C29 0.020 +WPC plan-8 C30 0.020 +WPC plan-8 C31 0.020 +WPC plan-8 C32 0.020 +WPC plan-8 H13 0.020 +WPC plan-8 H14 0.020 +WPC plan-8 H15 0.020 +WPC plan-8 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WPC ring-1 C24 YES +WPC ring-1 C23 YES +WPC ring-1 C22 YES +WPC ring-1 C21 YES +WPC ring-1 C6 YES +WPC ring-1 C5 YES +WPC ring-2 C1 YES +WPC ring-2 C25 YES +WPC ring-2 C26 YES +WPC ring-2 C27 YES +WPC ring-2 C28 YES +WPC ring-2 C2 YES +WPC ring-3 C4 YES +WPC ring-3 C1 YES +WPC ring-3 C2 YES +WPC ring-3 N1 YES +WPC ring-3 C3 YES +WPC ring-4 C6 YES +WPC ring-4 C7 YES +WPC ring-4 N2 YES +WPC ring-4 C5 YES +WPC ring-4 C8 YES +WPC ring-5 N6 YES +WPC ring-5 C16 YES +WPC ring-5 C15 YES +WPC ring-5 C14 YES +WPC ring-5 C13 YES +WPC ring-6 N4 YES +WPC ring-6 C11 YES +WPC ring-6 C10 YES +WPC ring-6 C9 YES +WPC ring-6 C12 YES +WPC ring-7 C10 YES +WPC ring-7 C20 YES +WPC ring-7 C19 YES +WPC ring-7 C18 YES +WPC ring-7 C17 YES +WPC ring-7 C9 YES +WPC ring-8 C14 YES +WPC ring-8 C32 YES +WPC ring-8 C13 YES +WPC ring-8 C29 YES +WPC ring-8 C30 YES +WPC ring-8 C31 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WPC acedrg 290 "dictionary generator" +WPC acedrg_database 12 "data source" +WPC rdkit 2019.09.1 "Chemoinformatics tool" +WPC servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WPC servalcat 0.4.62 'optimization tool' diff --git a/w/WRK.cif b/w/WRK.cif new file mode 100644 index 0000000000..3473d191fb --- /dev/null +++ b/w/WRK.cif @@ -0,0 +1,738 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WRK WRK . NON-POLYMER 91 52 . + +data_comp_WRK + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WRK FE FE FE FE 2.00 35.247 3.715 9.950 +WRK CHA CHA C C1 0 38.278 2.263 11.471 +WRK CHB CHB C C1 0 37.069 4.619 7.330 +WRK CHC CHC C C1 0 32.890 5.984 9.271 +WRK CHD CHD C C1 0 34.007 3.550 13.400 +WRK C1A C1A C CR5 0 38.392 2.886 10.157 +WRK C2A C2A C CR5 0 39.516 2.954 9.364 +WRK C3A C3A C CR5 0 39.168 3.612 8.216 +WRK C4A C4A C CR5 0 37.826 3.927 8.297 +WRK CMA CMA C CH3 0 40.099 3.905 7.066 +WRK CAA CAA C CH2 0 40.875 2.405 9.722 +WRK CBA CBA C CH2 0 41.185 1.003 9.202 +WRK CGA CGA C C 0 40.224 -0.094 9.653 +WRK O1A O1A O OC -1 40.298 -0.495 10.834 +WRK O2A O2A O O 0 39.414 -0.541 8.813 +WRK C1B C1B C CR5 0 35.843 5.286 7.441 +WRK C2B C2B C CR5 0 35.275 6.197 6.554 +WRK C3B C3B C CR5 0 34.028 6.599 7.089 +WRK C4B C4B C CR5 0 33.930 5.951 8.318 +WRK CMB CMB C CH3 0 35.845 6.653 5.238 +WRK CAB CAB C C1 0 33.127 7.595 6.458 +WRK CBB CBB C C2 0 32.304 8.472 6.985 +WRK C1C C1C C CR5 0 32.811 5.464 10.575 +WRK C2C C2C C CR5 0 31.772 5.718 11.471 +WRK C3C C3C C CR5 0 32.051 5.009 12.668 +WRK C4C C4C C CR5 0 33.293 4.418 12.461 +WRK CMC CMC C CH3 0 30.566 6.571 11.188 +WRK CAC CAC C C1 0 31.322 4.946 13.960 +WRK CBC CBC C C2 0 30.044 4.961 14.261 +WRK C1D C1D C CR5 0 35.013 2.786 12.887 +WRK C2D C2D C CR5 0 35.031 1.339 12.795 +WRK C3D C3D C CR5 0 36.261 0.966 12.241 +WRK C4D C4D C CR5 0 37.018 2.182 11.983 +WRK CMD CMD C CH3 0 33.871 0.444 13.138 +WRK CAD CAD C CH2 0 36.717 -0.417 11.848 +WRK CBD CBD C CH2 0 36.399 -0.789 10.402 +WRK CGD CGD C C 0 35.011 -1.384 10.178 +WRK O1D O1D O OC -1 34.851 -2.601 10.411 +WRK O2D O2D O O 0 34.106 -0.625 9.773 +WRK NA NA N NRD5 -1 37.327 3.513 9.505 +WRK NB NB N NRD5 0 35.044 5.148 8.515 +WRK NC NC N NRD5 -1 33.751 4.659 11.150 +WRK ND ND N NR5 1 36.273 3.312 12.452 +WRK O1 O1 O O 0 37.358 4.337 14.748 +WRK C40 C40 C CH2 0 36.704 4.723 12.487 +WRK C41 C41 C C 0 37.067 5.153 13.899 +WRK C43 C43 C CH2 0 37.074 6.632 14.237 +WRK C44 C44 C CR6 0 35.692 7.234 14.419 +WRK C45 C45 C CR16 0 35.082 7.949 13.396 +WRK C46 C46 C CR16 0 33.820 8.496 13.566 +WRK C47 C47 C CR16 0 33.152 8.335 14.756 +WRK C48 C48 C CR16 0 33.739 7.630 15.778 +WRK C49 C49 C CR16 0 35.001 7.081 15.613 +WRK H1 H1 H H 0 38.961 1.711 11.797 +WRK H2 H2 H H 0 37.484 4.713 6.486 +WRK H3 H3 H H 0 32.137 6.476 8.982 +WRK H4 H4 H H 0 33.613 3.315 14.215 +WRK H5 H5 H H 0 40.988 4.106 7.398 +WRK H6 H6 H H 0 39.780 4.671 6.563 +WRK H7 H7 H H 0 40.143 3.133 6.479 +WRK H8 H8 H H 0 41.570 3.017 9.398 +WRK H9 H9 H H 0 40.970 2.397 10.700 +WRK H10 H10 H H 0 41.190 1.028 8.218 +WRK H11 H11 H H 0 42.094 0.756 9.493 +WRK H13 H13 H H 0 36.814 6.596 5.258 +WRK H14 H14 H H 0 35.592 7.574 5.068 +WRK H15 H15 H H 0 35.506 6.089 4.524 +WRK H16 H16 H H 0 33.210 7.688 5.522 +WRK H17 H17 H H 0 31.815 9.052 6.426 +WRK H18 H18 H H 0 32.191 8.514 7.920 +WRK H19 H19 H H 0 29.908 6.471 11.889 +WRK H20 H20 H H 0 30.168 6.303 10.344 +WRK H21 H21 H H 0 30.834 7.502 11.133 +WRK H22 H22 H H 0 31.859 4.773 14.718 +WRK H23 H23 H H 0 29.774 4.893 15.162 +WRK H24 H24 H H 0 29.397 5.053 13.583 +WRK H25 H25 H H 0 33.376 0.815 13.886 +WRK H26 H26 H H 0 34.194 -0.437 13.383 +WRK H27 H27 H H 0 33.282 0.368 12.370 +WRK H28 H28 H H 0 37.687 -0.490 11.983 +WRK H29 H29 H H 0 36.302 -1.080 12.443 +WRK H30 H30 H H 0 36.487 0.016 9.840 +WRK H31 H31 H H 0 37.069 -1.439 10.090 +WRK H33 H33 H H 0 35.992 5.293 12.149 +WRK H34 H34 H H 0 37.479 4.850 11.911 +WRK H35 H35 H H 0 37.549 7.126 13.536 +WRK H36 H36 H H 0 37.584 6.759 15.065 +WRK H37 H37 H H 0 35.535 8.064 12.576 +WRK H38 H38 H H 0 33.420 8.980 12.862 +WRK H39 H39 H H 0 32.292 8.708 14.871 +WRK H40 H40 H H 0 33.282 7.518 16.597 +WRK H41 H41 H H 0 35.397 6.598 16.321 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WRK CHA C(C[5a]C[5a]N[5a])2(H) +WRK CHB C(C[5a]C[5a]N[5a])2(H) +WRK CHC C(C[5a]C[5a]N[5a])2(H) +WRK CHD C(C[5a]C[5a]N[5a])2(H) +WRK C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WRK C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +WRK C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WRK C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WRK CMA C(C[5a]C[5a]2)(H)3 +WRK CAA C(C[5a]C[5a]2)(CCHH)(H)2 +WRK CBA C(CC[5a]HH)(COO)(H)2 +WRK CGA C(CCHH)(O)2 +WRK O1A O(CCO) +WRK O2A O(CCO) +WRK C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +WRK C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WRK C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +WRK C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WRK CMB C(C[5a]C[5a]2)(H)3 +WRK CAB C(C[5a]C[5a]2)(CHH)(H) +WRK CBB C(CC[5a]H)(H)2 +WRK C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +WRK C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WRK C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +WRK C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WRK CMC C(C[5a]C[5a]2)(H)3 +WRK CAC C(C[5a]C[5a]2)(CHH)(H) +WRK CBC C(CC[5a]H)(H)2 +WRK C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>} +WRK C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>} +WRK C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>} +WRK C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>} +WRK CMD C(C[5a]C[5a]2)(H)3 +WRK CAD C(C[5a]C[5a]2)(CCHH)(H)2 +WRK CBD C(CC[5a]HH)(COO)(H)2 +WRK CGD C(CCHH)(O)2 +WRK O1D O(CCO) +WRK O2D O(CCO) +WRK NA N[5a](C[5a]C[5a]C)2{2|C<4>} +WRK NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +WRK NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +WRK ND N[5a](C[5a]C[5a]C)2(CCHH){2|C<4>} +WRK O1 O(CCC) +WRK C40 C(N[5a]C[5a]2)(CCO)(H)2 +WRK C41 C(CC[6a]HH)(CN[5a]HH)(O) +WRK C43 C(C[6a]C[6a]2)(CCO)(H)2 +WRK C44 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +WRK C45 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WRK C46 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +WRK C47 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WRK C48 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +WRK C49 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WRK H1 H(CC[5a]2) +WRK H2 H(CC[5a]2) +WRK H3 H(CC[5a]2) +WRK H4 H(CC[5a]2) +WRK H5 H(CC[5a]HH) +WRK H6 H(CC[5a]HH) +WRK H7 H(CC[5a]HH) +WRK H8 H(CC[5a]CH) +WRK H9 H(CC[5a]CH) +WRK H10 H(CCCH) +WRK H11 H(CCCH) +WRK H13 H(CC[5a]HH) +WRK H14 H(CC[5a]HH) +WRK H15 H(CC[5a]HH) +WRK H16 H(CC[5a]C) +WRK H17 H(CCH) +WRK H18 H(CCH) +WRK H19 H(CC[5a]HH) +WRK H20 H(CC[5a]HH) +WRK H21 H(CC[5a]HH) +WRK H22 H(CC[5a]C) +WRK H23 H(CCH) +WRK H24 H(CCH) +WRK H25 H(CC[5a]HH) +WRK H26 H(CC[5a]HH) +WRK H27 H(CC[5a]HH) +WRK H28 H(CC[5a]CH) +WRK H29 H(CC[5a]CH) +WRK H30 H(CCCH) +WRK H31 H(CCCH) +WRK H33 H(CN[5a]CH) +WRK H34 H(CN[5a]CH) +WRK H35 H(CC[6a]CH) +WRK H36 H(CC[6a]CH) +WRK H37 H(C[6a]C[6a]2) +WRK H38 H(C[6a]C[6a]2) +WRK H39 H(C[6a]C[6a]2) +WRK H40 H(C[6a]C[6a]2) +WRK H41 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WRK NB FE SING n 2.06 0.04 2.06 0.04 +WRK NA FE SING n 2.01 0.03 2.01 0.03 +WRK FE NC SING n 2.01 0.03 2.01 0.03 +WRK C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +WRK CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +WRK C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +WRK C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +WRK C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +WRK C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +WRK C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +WRK CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +WRK CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +WRK CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +WRK C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +WRK C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +WRK C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +WRK C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +WRK CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +WRK CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +WRK CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +WRK C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +WRK CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +WRK C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +WRK C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +WRK CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +WRK C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +WRK CHA C1A DOUBLE n 1.435 0.0200 1.435 0.0200 +WRK C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +WRK C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +WRK C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +WRK CHA C4D SINGLE n 1.385 0.0200 1.385 0.0200 +WRK C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +WRK C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +WRK CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +WRK CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +WRK CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +WRK C4D ND DOUBLE y 1.431 0.0167 1.431 0.0167 +WRK C3D C4D SINGLE y 1.455 0.0115 1.455 0.0115 +WRK CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +WRK ND C40 SINGLE n 1.463 0.0106 1.463 0.0106 +WRK C1D ND SINGLE y 1.431 0.0167 1.431 0.0167 +WRK C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +WRK CHD C4C SINGLE n 1.441 0.0200 1.441 0.0200 +WRK C40 C41 SINGLE n 1.515 0.0100 1.515 0.0100 +WRK C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +WRK C45 C46 DOUBLE y 1.386 0.0131 1.386 0.0131 +WRK C46 C47 SINGLE y 1.376 0.0151 1.376 0.0151 +WRK C3D CAD SINGLE n 1.505 0.0100 1.505 0.0100 +WRK C2D C3D DOUBLE y 1.393 0.0200 1.393 0.0200 +WRK CHD C1D DOUBLE n 1.385 0.0200 1.385 0.0200 +WRK C1D C2D SINGLE y 1.447 0.0142 1.447 0.0142 +WRK C44 C45 SINGLE y 1.387 0.0116 1.387 0.0116 +WRK C2D CMD SINGLE n 1.501 0.0100 1.501 0.0100 +WRK C47 C48 DOUBLE y 1.375 0.0155 1.375 0.0155 +WRK CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +WRK C41 C43 SINGLE n 1.515 0.0100 1.515 0.0100 +WRK O1 C41 DOUBLE n 1.212 0.0100 1.212 0.0100 +WRK C43 C44 SINGLE n 1.516 0.0100 1.516 0.0100 +WRK C44 C49 DOUBLE y 1.387 0.0116 1.387 0.0116 +WRK C48 C49 SINGLE y 1.386 0.0131 1.386 0.0131 +WRK CHA H1 SINGLE n 1.085 0.0150 0.943 0.0200 +WRK CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 +WRK CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 +WRK CHD H4 SINGLE n 1.085 0.0150 0.943 0.0200 +WRK CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +WRK CAA H9 SINGLE n 1.092 0.0100 0.983 0.0149 +WRK CBA H10 SINGLE n 1.092 0.0100 0.985 0.0125 +WRK CBA H11 SINGLE n 1.092 0.0100 0.985 0.0125 +WRK CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CAB H16 SINGLE n 1.085 0.0150 0.945 0.0100 +WRK CBB H17 SINGLE n 1.085 0.0150 0.943 0.0100 +WRK CBB H18 SINGLE n 1.085 0.0150 0.943 0.0100 +WRK CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CAC H22 SINGLE n 1.085 0.0150 0.945 0.0100 +WRK CBC H23 SINGLE n 1.085 0.0150 0.943 0.0100 +WRK CBC H24 SINGLE n 1.085 0.0150 0.943 0.0100 +WRK CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +WRK CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 +WRK CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 +WRK CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 +WRK CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 +WRK C40 H33 SINGLE n 1.092 0.0100 0.979 0.0183 +WRK C40 H34 SINGLE n 1.092 0.0100 0.979 0.0183 +WRK C43 H35 SINGLE n 1.092 0.0100 0.980 0.0107 +WRK C43 H36 SINGLE n 1.092 0.0100 0.980 0.0107 +WRK C45 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +WRK C46 H38 SINGLE n 1.085 0.0150 0.944 0.0180 +WRK C47 H39 SINGLE n 1.085 0.0150 0.944 0.0170 +WRK C48 H40 SINGLE n 1.085 0.0150 0.944 0.0180 +WRK C49 H41 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WRK C1A CHA C4D 123.322 3.00 +WRK C1A CHA H1 119.038 3.00 +WRK C4D CHA H1 117.641 3.00 +WRK C1B CHB C4A 124.237 3.00 +WRK C1B CHB H2 117.882 3.00 +WRK C4A CHB H2 117.882 3.00 +WRK C4B CHC C1C 124.237 3.00 +WRK C4B CHC H3 117.882 3.00 +WRK C1C CHC H3 117.882 3.00 +WRK C4C CHD C1D 123.322 3.00 +WRK C4C CHD H4 119.038 3.00 +WRK C1D CHD H4 117.641 3.00 +WRK C2A C1A NA 108.743 1.50 +WRK C2A C1A CHA 128.506 3.00 +WRK NA C1A CHA 122.751 3.00 +WRK C3A C2A CAA 125.990 1.50 +WRK C3A C2A C1A 108.632 3.00 +WRK CAA C2A C1A 125.377 3.00 +WRK CMA C3A C4A 126.624 1.50 +WRK CMA C3A C2A 124.744 3.00 +WRK C4A C3A C2A 108.632 3.00 +WRK CHB C4A C3A 128.506 3.00 +WRK CHB C4A NA 122.751 3.00 +WRK C3A C4A NA 108.743 1.50 +WRK C3A CMA H5 109.572 1.50 +WRK C3A CMA H6 109.572 1.50 +WRK C3A CMA H7 109.572 1.50 +WRK H5 CMA H6 109.322 1.87 +WRK H5 CMA H7 109.322 1.87 +WRK H6 CMA H7 109.322 1.87 +WRK CBA CAA C2A 113.932 3.00 +WRK CBA CAA H8 108.631 1.50 +WRK CBA CAA H9 108.631 1.50 +WRK C2A CAA H8 109.001 1.50 +WRK C2A CAA H9 109.001 1.50 +WRK H8 CAA H9 107.419 2.31 +WRK CGA CBA CAA 114.716 3.00 +WRK CGA CBA H10 108.586 1.50 +WRK CGA CBA H11 108.586 1.50 +WRK CAA CBA H10 108.790 1.50 +WRK CAA CBA H11 108.790 1.50 +WRK H10 CBA H11 107.505 1.50 +WRK O2A CGA CBA 117.968 3.00 +WRK O2A CGA O1A 124.063 1.82 +WRK CBA CGA O1A 117.968 3.00 +WRK C2B C1B CHB 128.232 3.00 +WRK C2B C1B NB 109.291 1.50 +WRK CHB C1B NB 122.477 3.00 +WRK CMB C2B C3B 125.036 3.00 +WRK CMB C2B C1B 126.778 1.50 +WRK C3B C2B C1B 108.186 3.00 +WRK C2B C3B CAB 125.770 3.00 +WRK C2B C3B C4B 107.432 3.00 +WRK CAB C3B C4B 126.798 3.00 +WRK C3B C4B NB 109.294 2.29 +WRK C3B C4B CHC 128.949 3.00 +WRK NB C4B CHC 121.757 3.00 +WRK C2B CMB H13 109.572 1.50 +WRK C2B CMB H14 109.572 1.50 +WRK C2B CMB H15 109.572 1.50 +WRK H13 CMB H14 109.322 1.87 +WRK H13 CMB H15 109.322 1.87 +WRK H14 CMB H15 109.322 1.87 +WRK CBB CAB C3B 127.109 3.00 +WRK CBB CAB H16 116.872 2.59 +WRK C3B CAB H16 116.019 1.61 +WRK CAB CBB H17 119.970 1.50 +WRK CAB CBB H18 119.970 1.50 +WRK H17 CBB H18 120.061 1.50 +WRK CHC C1C NC 122.477 3.00 +WRK CHC C1C C2C 128.232 3.00 +WRK NC C1C C2C 109.291 1.50 +WRK C1C C2C CMC 126.778 1.50 +WRK C1C C2C C3C 108.186 3.00 +WRK CMC C2C C3C 125.036 3.00 +WRK C2C C3C C4C 107.432 3.00 +WRK C2C C3C CAC 125.770 3.00 +WRK C4C C3C CAC 126.798 3.00 +WRK NC C4C C3C 109.294 2.29 +WRK NC C4C CHD 121.757 3.00 +WRK C3C C4C CHD 128.949 3.00 +WRK C2C CMC H19 109.572 1.50 +WRK C2C CMC H20 109.572 1.50 +WRK C2C CMC H21 109.572 1.50 +WRK H19 CMC H20 109.322 1.87 +WRK H19 CMC H21 109.322 1.87 +WRK H20 CMC H21 109.322 1.87 +WRK C3C CAC CBC 127.109 3.00 +WRK C3C CAC H22 116.019 1.61 +WRK CBC CAC H22 116.872 2.59 +WRK CAC CBC H23 119.970 1.50 +WRK CAC CBC H24 119.970 1.50 +WRK H23 CBC H24 120.061 1.50 +WRK ND C1D CHD 123.687 2.73 +WRK ND C1D C2D 108.397 1.50 +WRK CHD C1D C2D 127.915 3.00 +WRK C3D C2D C1D 107.557 1.50 +WRK C3D C2D CMD 126.156 3.00 +WRK C1D C2D CMD 126.287 2.48 +WRK C4D C3D CAD 125.393 3.00 +WRK C4D C3D C2D 107.557 1.50 +WRK CAD C3D C2D 127.050 1.50 +WRK CHA C4D ND 123.687 2.73 +WRK CHA C4D C3D 127.915 3.00 +WRK ND C4D C3D 108.397 1.50 +WRK C2D CMD H25 109.572 1.50 +WRK C2D CMD H26 109.572 1.50 +WRK C2D CMD H27 109.572 1.50 +WRK H25 CMD H26 109.322 1.87 +WRK H25 CMD H27 109.322 1.87 +WRK H26 CMD H27 109.322 1.87 +WRK CBD CAD C3D 113.932 3.00 +WRK CBD CAD H28 108.631 1.50 +WRK CBD CAD H29 108.631 1.50 +WRK C3D CAD H28 109.001 1.50 +WRK C3D CAD H29 109.001 1.50 +WRK H28 CAD H29 107.419 2.31 +WRK CGD CBD CAD 114.716 3.00 +WRK CGD CBD H30 108.586 1.50 +WRK CGD CBD H31 108.586 1.50 +WRK CAD CBD H30 108.790 1.50 +WRK CAD CBD H31 108.790 1.50 +WRK H30 CBD H31 107.505 1.50 +WRK O2D CGD CBD 117.968 3.00 +WRK O2D CGD O1D 124.063 1.82 +WRK CBD CGD O1D 117.968 3.00 +WRK C4A NA C1A 105.249 3.00 +WRK C1B NB C4B 105.796 3.00 +WRK C1C NC C4C 105.796 3.00 +WRK C4D ND C40 122.807 3.00 +WRK C4D ND C1D 108.090 2.00 +WRK C40 ND C1D 122.807 3.00 +WRK ND C40 C41 109.398 2.22 +WRK ND C40 H33 108.733 1.50 +WRK ND C40 H34 108.733 1.50 +WRK C41 C40 H33 109.080 1.50 +WRK C41 C40 H34 109.080 1.50 +WRK H33 C40 H34 107.824 1.50 +WRK C40 C41 C43 118.033 3.00 +WRK C40 C41 O1 121.224 1.50 +WRK C43 C41 O1 120.744 1.54 +WRK C41 C43 C44 113.411 3.00 +WRK C41 C43 H35 108.925 3.00 +WRK C41 C43 H36 108.925 3.00 +WRK C44 C43 H35 108.718 1.50 +WRK C44 C43 H36 108.718 1.50 +WRK H35 C43 H36 107.632 3.00 +WRK C45 C44 C43 120.965 1.50 +WRK C45 C44 C49 118.071 1.50 +WRK C43 C44 C49 120.965 1.50 +WRK C46 C45 C44 120.673 1.50 +WRK C46 C45 H37 119.763 1.50 +WRK C44 C45 H37 119.564 1.50 +WRK C45 C46 C47 120.297 1.50 +WRK C45 C46 H38 119.796 1.50 +WRK C47 C46 H38 119.907 1.50 +WRK C46 C47 C48 119.995 1.50 +WRK C46 C47 H39 120.000 1.50 +WRK C48 C47 H39 120.000 1.50 +WRK C47 C48 C49 120.297 1.50 +WRK C47 C48 H40 119.907 1.50 +WRK C49 C48 H40 119.796 1.50 +WRK C44 C49 C48 120.673 1.50 +WRK C44 C49 H41 119.564 1.50 +WRK C48 C49 H41 119.763 1.50 +WRK NA FE NB 90.0 5.0 +WRK NA FE NC 120.001 5.0 +WRK NB FE NC 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WRK sp2_sp2_107 ND C4D CHA C1A 180.000 5.0 2 +WRK sp2_sp2_110 C3D C4D CHA H1 180.000 5.0 2 +WRK sp2_sp2_99 C2A C1A CHA C4D 180.000 5.0 2 +WRK sp2_sp2_102 NA C1A CHA H1 180.000 5.0 2 +WRK sp2_sp3_14 O2A CGA CBA CAA 120.000 20.0 6 +WRK const_15 NB C1B C2B C3B 0.000 0.0 1 +WRK const_18 CHB C1B C2B CMB 0.000 0.0 1 +WRK const_87 C2B C1B NB C4B 0.000 0.0 1 +WRK const_19 C1B C2B C3B C4B 0.000 0.0 1 +WRK const_22 CMB C2B C3B CAB 0.000 0.0 1 +WRK sp2_sp3_1 C3B C2B CMB H13 150.000 20.0 6 +WRK const_23 C2B C3B C4B NB 0.000 0.0 1 +WRK const_26 CAB C3B C4B CHC 0.000 0.0 1 +WRK sp2_sp2_75 C2B C3B CAB CBB 180.000 5.0 2 +WRK sp2_sp2_78 C4B C3B CAB H16 180.000 5.0 2 +WRK const_27 C3B C4B NB C1B 0.000 0.0 1 +WRK sp2_sp2_71 C3B CAB CBB H17 180.000 5.0 2 +WRK sp2_sp2_74 H16 CAB CBB H18 180.000 5.0 2 +WRK sp2_sp2_79 C2B C1B CHB C4A 180.000 5.0 2 +WRK sp2_sp2_82 NB C1B CHB H2 180.000 5.0 2 +WRK sp2_sp2_83 C3A C4A CHB C1B 180.000 5.0 2 +WRK sp2_sp2_86 NA C4A CHB H2 180.000 5.0 2 +WRK const_103 NC C1C C2C C3C 0.000 0.0 1 +WRK const_106 CHC C1C C2C CMC 0.000 0.0 1 +WRK const_29 C2C C1C NC C4C 0.000 0.0 1 +WRK const_37 C1C C2C C3C C4C 0.000 0.0 1 +WRK const_40 CMC C2C C3C CAC 0.000 0.0 1 +WRK sp2_sp3_25 C1C C2C CMC H19 150.000 20.0 6 +WRK const_33 C2C C3C C4C NC 0.000 0.0 1 +WRK const_36 CAC C3C C4C CHD 0.000 0.0 1 +WRK sp2_sp2_115 C2C C3C CAC CBC 180.000 5.0 2 +WRK sp2_sp2_118 C4C C3C CAC H22 180.000 5.0 2 +WRK const_31 C3C C4C NC C1C 0.000 0.0 1 +WRK sp2_sp2_127 C3C CAC CBC H23 180.000 5.0 2 +WRK sp2_sp2_130 H22 CAC CBC H24 180.000 5.0 2 +WRK const_123 ND C1D C2D C3D 0.000 0.0 1 +WRK const_126 CHD C1D C2D CMD 0.000 0.0 1 +WRK sp2_sp2_3 CHD C1D ND C40 0.000 20.0 2 +WRK const_47 C1D C2D C3D C4D 0.000 0.0 1 +WRK const_50 CMD C2D C3D CAD 0.000 0.0 1 +WRK sp2_sp3_55 C3D C2D CMD H25 150.000 20.0 6 +WRK sp2_sp2_89 C3B C4B CHC C1C 180.000 5.0 2 +WRK sp2_sp2_92 NB C4B CHC H3 180.000 5.0 2 +WRK sp2_sp2_93 C2C C1C CHC C4B 180.000 5.0 2 +WRK sp2_sp2_96 NC C1C CHC H3 180.000 5.0 2 +WRK const_43 C2D C3D C4D ND 0.000 0.0 1 +WRK const_46 CAD C3D C4D CHA 0.000 0.0 1 +WRK sp2_sp3_50 C4D C3D CAD CBD -90.000 20.0 6 +WRK sp2_sp2_6 CHA C4D ND C40 0.000 20.0 2 +WRK sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +WRK sp2_sp3_32 O2D CGD CBD CAD 120.000 20.0 6 +WRK sp2_sp2_111 C3C C4C CHD C1D 180.000 5.0 2 +WRK sp2_sp2_114 NC C4C CHD H4 180.000 5.0 2 +WRK sp2_sp2_119 ND C1D CHD C4C 180.000 5.0 2 +WRK sp2_sp2_122 C2D C1D CHD H4 180.000 5.0 2 +WRK sp2_sp3_38 C4D ND C40 C41 -90.000 10.0 6 +WRK sp2_sp3_44 C43 C41 C40 ND 120.000 20.0 6 +WRK sp2_sp3_62 C40 C41 C43 C44 120.000 20.0 6 +WRK sp2_sp3_68 C45 C44 C43 C41 -90.000 20.0 6 +WRK const_51 C49 C44 C45 C46 0.000 0.0 1 +WRK const_54 C43 C44 C45 H37 0.000 0.0 1 +WRK const_131 C45 C44 C49 C48 0.000 0.0 1 +WRK const_134 C43 C44 C49 H41 0.000 0.0 1 +WRK const_55 C44 C45 C46 C47 0.000 0.0 1 +WRK const_58 H37 C45 C46 H38 0.000 0.0 1 +WRK const_59 C45 C46 C47 C48 0.000 0.0 1 +WRK const_62 H38 C46 C47 H39 0.000 0.0 1 +WRK const_63 C46 C47 C48 C49 0.000 0.0 1 +WRK const_66 H39 C47 C48 H40 0.000 0.0 1 +WRK const_97 C2A C1A NA C4A 0.000 0.0 1 +WRK const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 +WRK const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 +WRK const_67 C47 C48 C49 C44 0.000 0.0 1 +WRK const_70 H40 C48 C49 H41 0.000 0.0 1 +WRK const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 +WRK const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 +WRK sp2_sp3_20 C3A C2A CAA CBA -90.000 20.0 6 +WRK const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 +WRK const_12 CMA C3A C4A CHB 0.000 0.0 1 +WRK sp2_sp3_7 C4A C3A CMA H5 150.000 20.0 6 +WRK const_13 C3A C4A NA C1A 0.000 0.0 1 +WRK sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WRK plan-1 C1B 0.020 +WRK plan-1 C2B 0.020 +WRK plan-1 C3B 0.020 +WRK plan-1 C4B 0.020 +WRK plan-1 CAB 0.020 +WRK plan-1 CHB 0.020 +WRK plan-1 CHC 0.020 +WRK plan-1 CMB 0.020 +WRK plan-1 NB 0.020 +WRK plan-2 C1C 0.020 +WRK plan-2 C2C 0.020 +WRK plan-2 C3C 0.020 +WRK plan-2 C4C 0.020 +WRK plan-2 CAC 0.020 +WRK plan-2 CHC 0.020 +WRK plan-2 CHD 0.020 +WRK plan-2 CMC 0.020 +WRK plan-2 NC 0.020 +WRK plan-3 C1D 0.020 +WRK plan-3 C2D 0.020 +WRK plan-3 C3D 0.020 +WRK plan-3 C40 0.020 +WRK plan-3 C4D 0.020 +WRK plan-3 CAD 0.020 +WRK plan-3 CHA 0.020 +WRK plan-3 CHD 0.020 +WRK plan-3 CMD 0.020 +WRK plan-3 ND 0.020 +WRK plan-4 C1A 0.020 +WRK plan-4 C2A 0.020 +WRK plan-4 C3A 0.020 +WRK plan-4 C4A 0.020 +WRK plan-4 CAA 0.020 +WRK plan-4 CHA 0.020 +WRK plan-4 CHB 0.020 +WRK plan-4 CMA 0.020 +WRK plan-4 NA 0.020 +WRK plan-5 C43 0.020 +WRK plan-5 C44 0.020 +WRK plan-5 C45 0.020 +WRK plan-5 C46 0.020 +WRK plan-5 C47 0.020 +WRK plan-5 C48 0.020 +WRK plan-5 C49 0.020 +WRK plan-5 H37 0.020 +WRK plan-5 H38 0.020 +WRK plan-5 H39 0.020 +WRK plan-5 H40 0.020 +WRK plan-5 H41 0.020 +WRK plan-6 C1A 0.020 +WRK plan-6 C4D 0.020 +WRK plan-6 CHA 0.020 +WRK plan-6 H1 0.020 +WRK plan-7 C1B 0.020 +WRK plan-7 C4A 0.020 +WRK plan-7 CHB 0.020 +WRK plan-7 H2 0.020 +WRK plan-8 C1C 0.020 +WRK plan-8 C4B 0.020 +WRK plan-8 CHC 0.020 +WRK plan-8 H3 0.020 +WRK plan-9 C1D 0.020 +WRK plan-9 C4C 0.020 +WRK plan-9 CHD 0.020 +WRK plan-9 H4 0.020 +WRK plan-10 CBA 0.020 +WRK plan-10 CGA 0.020 +WRK plan-10 O1A 0.020 +WRK plan-10 O2A 0.020 +WRK plan-11 C3B 0.020 +WRK plan-11 CAB 0.020 +WRK plan-11 CBB 0.020 +WRK plan-11 H16 0.020 +WRK plan-12 CAB 0.020 +WRK plan-12 CBB 0.020 +WRK plan-12 H17 0.020 +WRK plan-12 H18 0.020 +WRK plan-13 C3C 0.020 +WRK plan-13 CAC 0.020 +WRK plan-13 CBC 0.020 +WRK plan-13 H22 0.020 +WRK plan-14 CAC 0.020 +WRK plan-14 CBC 0.020 +WRK plan-14 H23 0.020 +WRK plan-14 H24 0.020 +WRK plan-15 CBD 0.020 +WRK plan-15 CGD 0.020 +WRK plan-15 O1D 0.020 +WRK plan-15 O2D 0.020 +WRK plan-16 C40 0.020 +WRK plan-16 C41 0.020 +WRK plan-16 C43 0.020 +WRK plan-16 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WRK ring-1 C1B YES +WRK ring-1 C2B YES +WRK ring-1 C3B YES +WRK ring-1 C4B YES +WRK ring-1 NB YES +WRK ring-2 C1C YES +WRK ring-2 C2C YES +WRK ring-2 C3C YES +WRK ring-2 C4C YES +WRK ring-2 NC YES +WRK ring-3 C1D YES +WRK ring-3 C2D YES +WRK ring-3 C3D YES +WRK ring-3 C4D YES +WRK ring-3 ND YES +WRK ring-4 C1A YES +WRK ring-4 C2A YES +WRK ring-4 C3A YES +WRK ring-4 C4A YES +WRK ring-4 NA YES +WRK ring-5 C44 YES +WRK ring-5 C45 YES +WRK ring-5 C46 YES +WRK ring-5 C47 YES +WRK ring-5 C48 YES +WRK ring-5 C49 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WRK acedrg 290 "dictionary generator" +WRK acedrg_database 12 "data source" +WRK rdkit 2019.09.1 "Chemoinformatics tool" +WRK servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WRK servalcat 0.4.62 'optimization tool' diff --git a/w/WUF.cif b/w/WUF.cif new file mode 100644 index 0000000000..5e2d16c522 --- /dev/null +++ b/w/WUF.cif @@ -0,0 +1,729 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WUF WUF . NON-POLYMER 86 49 . + +data_comp_WUF + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WUF FE FE FE FE 3.00 -6.278 -5.071 13.022 +WUF CHA CHA C C1 0 -3.308 -6.435 12.166 +WUF CHB CHB C C1 0 -4.670 -2.592 14.681 +WUF CHC CHC C C1 0 -9.274 -3.862 14.059 +WUF CHD CHD C C1 0 -7.814 -6.860 10.585 +WUF C1A C1A C CR5 0 -3.219 -5.303 12.972 +WUF C2A C2A C CR5 0 -2.073 -4.707 13.463 +WUF C3A C3A C CR5 0 -2.466 -3.607 14.168 +WUF C4A C4A C CR5 0 -3.837 -3.546 14.097 +WUF CMA CMA C CH3 0 -1.555 -2.651 14.897 +WUF CAA CAA C CH2 0 -0.656 -5.179 13.254 +WUF CBA CBA C CH2 0 0.021 -4.600 12.015 +WUF CGA CGA C C 0 1.487 -4.991 11.852 +WUF O1A O1A O O 0 1.763 -5.916 11.059 +WUF O2A O2A O OC -1 2.338 -4.365 12.519 +WUF C1B C1B C CR5 0 -6.064 -2.538 14.739 +WUF C2B C2B C CR5 0 -6.832 -1.526 15.310 +WUF C3B C3B C CR5 0 -8.185 -1.894 15.192 +WUF C4B C4B C CR5 0 -8.173 -3.099 14.491 +WUF CMB CMB C CH3 0 -6.330 -0.295 16.020 +WUF CAB CAB C C1 0 -9.328 -1.063 15.655 +WUF CBB CBB C C2 0 -10.521 -1.388 16.089 +WUF C1C C1C C CR5 0 -9.333 -4.850 13.072 +WUF C2C C2C C CR5 0 -10.456 -5.560 12.659 +WUF C3C C3C C CR5 0 -10.049 -6.471 11.665 +WUF C4C C4C C CR5 0 -8.691 -6.220 11.478 +WUF CMC CMC C CH3 0 -11.855 -5.437 13.202 +WUF CAC CAC C C1 0 -10.965 -7.395 10.945 +WUF CBC CBC C C2 0 -10.755 -8.554 10.364 +WUF C1D C1D C CR5 0 -6.429 -7.025 10.644 +WUF C2D C2D C CR5 0 -5.629 -7.771 9.810 +WUF C3D C3D C CR5 0 -4.348 -7.654 10.264 +WUF C4D C4D C CR5 0 -4.388 -6.850 11.387 +WUF CMD CMD C CH3 0 -6.058 -8.568 8.604 +WUF CAD CAD C CH2 0 -3.116 -8.278 9.657 +WUF CBD CBD C CH2 0 -2.409 -7.380 8.646 +WUF CGD CGD C C 0 -1.223 -8.028 7.937 +WUF O1D O1D O O 0 -1.437 -8.613 6.854 +WUF O2D O2D O OC -1 -0.099 -7.941 8.475 +WUF NA NA N NRD5 0 -4.311 -4.590 13.362 +WUF NB NB N NRD5 -1 -6.869 -3.499 14.204 +WUF NC NC N NRD5 0 -8.232 -5.262 12.379 +WUF ND ND N NRD5 -1 -5.666 -6.437 11.606 +WUF C01 C01 C C2 -1 -6.522 -6.443 14.326 +WUF C02 C02 C CR6 0 -5.695 -6.343 15.577 +WUF C03 C03 C CR16 0 -4.476 -7.033 15.702 +WUF C04 C04 C CR16 0 -3.769 -7.051 16.908 +WUF C05 C05 C CR16 0 -4.277 -6.369 18.018 +WUF C06 C06 C CR16 0 -5.480 -5.656 17.915 +WUF C07 C07 C CR16 0 -6.172 -5.643 16.700 +WUF H1 H1 H H 0 -2.505 -6.920 12.047 +WUF H2 H2 H H 0 -4.222 -1.883 15.117 +WUF H3 H3 H H 0 -10.102 -3.623 14.444 +WUF H4 H4 H H 0 -8.254 -7.302 9.874 +WUF H5 H5 H H 0 -1.933 -1.758 14.888 +WUF H6 H6 H H 0 -0.686 -2.621 14.466 +WUF H7 H7 H H 0 -1.446 -2.943 15.817 +WUF H8 H8 H H 0 -0.113 -4.956 14.042 +WUF H9 H9 H H 0 -0.644 -6.159 13.187 +WUF H10 H10 H H 0 -0.473 -4.897 11.216 +WUF H11 H11 H H 0 -0.039 -3.618 12.052 +WUF H13 H13 H H 0 -6.936 0.447 15.870 +WUF H14 H14 H H 0 -5.455 -0.048 15.682 +WUF H15 H15 H H 0 -6.267 -0.472 16.972 +WUF H16 H16 H H 0 -9.157 -0.139 15.743 +WUF H17 H17 H H 0 -11.121 -0.714 16.362 +WUF H18 H18 H H 0 -10.786 -2.292 16.117 +WUF H19 H19 H H 0 -11.829 -5.146 14.127 +WUF H20 H20 H H 0 -12.304 -6.297 13.161 +WUF H21 H21 H H 0 -12.352 -4.791 12.675 +WUF H22 H22 H H 0 -11.881 -7.165 10.970 +WUF H23 H23 H H 0 -11.474 -9.018 9.968 +WUF H24 H24 H H 0 -9.886 -8.917 10.329 +WUF H25 H25 H H 0 -7.011 -8.744 8.639 +WUF H26 H26 H H 0 -5.591 -9.418 8.585 +WUF H27 H27 H H 0 -5.854 -8.071 7.796 +WUF H28 H28 H H 0 -2.481 -8.509 10.369 +WUF H29 H29 H H 0 -3.351 -9.124 9.217 +WUF H30 H30 H H 0 -3.061 -7.093 7.966 +WUF H31 H31 H H 0 -2.091 -6.571 9.110 +WUF H33 H33 H H 0 -6.224 -7.038 13.667 +WUF H34 H34 H H 0 -7.380 -6.094 14.396 +WUF H35 H35 H H 0 -4.144 -7.519 14.960 +WUF H36 H36 H H 0 -2.953 -7.533 16.978 +WUF H37 H37 H H 0 -3.806 -6.389 18.845 +WUF H38 H38 H H 0 -5.827 -5.194 18.669 +WUF H39 H39 H H 0 -6.995 -5.179 16.639 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WUF CHA C(C[5a]C[5a]N[5a])2(H) +WUF CHB C(C[5a]C[5a]N[5a])2(H) +WUF CHC C(C[5a]C[5a]N[5a])2(H) +WUF CHD C(C[5a]C[5a]N[5a])2(H) +WUF C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +WUF C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WUF C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF CMA C(C[5a]C[5a]2)(H)3 +WUF CAA C(C[5a]C[5a]2)(CCHH)(H)2 +WUF CBA C(CC[5a]HH)(COO)(H)2 +WUF CGA C(CCHH)(O)2 +WUF O1A O(CCO) +WUF O2A O(CCO) +WUF C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +WUF C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WUF C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +WUF C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF CMB C(C[5a]C[5a]2)(H)3 +WUF CAB C(C[5a]C[5a]2)(CHH)(H) +WUF CBB C(CC[5a]H)(H)2 +WUF C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +WUF C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WUF C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +WUF C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF CMC C(C[5a]C[5a]2)(H)3 +WUF CAC C(C[5a]C[5a]2)(CHH)(H) +WUF CBC C(CC[5a]H)(H)2 +WUF C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WUF C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +WUF C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WUF CMD C(C[5a]C[5a]2)(H)3 +WUF CAD C(C[5a]C[5a]2)(CCHH)(H)2 +WUF CBD C(CC[5a]HH)(COO)(H)2 +WUF CGD C(CCHH)(O)2 +WUF O1D O(CCO) +WUF O2D O(CCO) +WUF NA N[5a](C[5a]C[5a]C)2{2|C<4>} +WUF NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +WUF NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +WUF ND N[5a](C[5a]C[5a]C)2{2|C<4>} +WUF C01 C(C[6]C[6]2)(H)2 +WUF C02 C[6](C[6]C[6]H)2(CHH){1|C<3>,2|H<1>} +WUF C03 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,2|H<1>} +WUF C04 C[6](C[6]C[6]H)2(H){1|H<1>,2|C<3>} +WUF C05 C[6](C[6]C[6]H)2(H){1|C<3>,2|H<1>} +WUF C06 C[6](C[6]C[6]H)2(H){1|H<1>,2|C<3>} +WUF C07 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,2|H<1>} +WUF H1 H(CC[5a]2) +WUF H2 H(CC[5a]2) +WUF H3 H(CC[5a]2) +WUF H4 H(CC[5a]2) +WUF H5 H(CC[5a]HH) +WUF H6 H(CC[5a]HH) +WUF H7 H(CC[5a]HH) +WUF H8 H(CC[5a]CH) +WUF H9 H(CC[5a]CH) +WUF H10 H(CCCH) +WUF H11 H(CCCH) +WUF H13 H(CC[5a]HH) +WUF H14 H(CC[5a]HH) +WUF H15 H(CC[5a]HH) +WUF H16 H(CC[5a]C) +WUF H17 H(CCH) +WUF H18 H(CCH) +WUF H19 H(CC[5a]HH) +WUF H20 H(CC[5a]HH) +WUF H21 H(CC[5a]HH) +WUF H22 H(CC[5a]C) +WUF H23 H(CCH) +WUF H24 H(CCH) +WUF H25 H(CC[5a]HH) +WUF H26 H(CC[5a]HH) +WUF H27 H(CC[5a]HH) +WUF H28 H(CC[5a]CH) +WUF H29 H(CC[5a]CH) +WUF H30 H(CCCH) +WUF H31 H(CCCH) +WUF H33 H(CC[6]H) +WUF H34 H(CC[6]H) +WUF H35 H(C[6]C[6]2) +WUF H36 H(C[6]C[6]2) +WUF H37 H(C[6]C[6]2) +WUF H38 H(C[6]C[6]2) +WUF H39 H(C[6]C[6]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WUF ND FE SING n 1.99 0.03 1.99 0.03 +WUF NC FE SING n 1.99 0.03 1.99 0.03 +WUF FE NA SING n 1.99 0.03 1.99 0.03 +WUF FE C01 SING n 1.76 0.04 1.76 0.04 +WUF FE NB SING n 1.99 0.03 1.99 0.03 +WUF CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +WUF CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +WUF CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +WUF CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +WUF C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +WUF C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +WUF C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +WUF C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +WUF C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +WUF CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +WUF CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +WUF C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +WUF CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +WUF C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +WUF CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +WUF CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 +WUF C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 +WUF C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +WUF C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +WUF CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 +WUF C4C NC DOUBLE y 1.388 0.0142 1.388 0.0142 +WUF CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +WUF CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +WUF CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +WUF C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +WUF C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +WUF C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +WUF CHC C1C DOUBLE n 1.393 0.0200 1.393 0.0200 +WUF C1A NA DOUBLE y 1.350 0.0200 1.350 0.0200 +WUF C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +WUF C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +WUF CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +WUF C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +WUF C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +WUF C01 C02 SINGLE n 1.498 0.0200 1.498 0.0200 +WUF C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +WUF C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +WUF C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +WUF C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +WUF CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +WUF C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +WUF CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +WUF C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +WUF C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +WUF C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +WUF C02 C03 DOUBLE n 1.383 0.0200 1.383 0.0200 +WUF C02 C07 SINGLE n 1.383 0.0200 1.383 0.0200 +WUF C03 C04 SINGLE n 1.379 0.0200 1.379 0.0200 +WUF C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +WUF CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +WUF C06 C07 DOUBLE n 1.379 0.0200 1.379 0.0200 +WUF C04 C05 DOUBLE n 1.378 0.0200 1.378 0.0200 +WUF C05 C06 SINGLE n 1.385 0.0190 1.385 0.0190 +WUF CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 +WUF CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 +WUF CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 +WUF CHD H4 SINGLE n 1.085 0.0150 0.948 0.0107 +WUF CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 +WUF CAA H9 SINGLE n 1.092 0.0100 0.983 0.0149 +WUF CBA H10 SINGLE n 1.092 0.0100 0.985 0.0125 +WUF CBA H11 SINGLE n 1.092 0.0100 0.985 0.0125 +WUF CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMB H14 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMB H15 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CAB H16 SINGLE n 1.085 0.0150 0.945 0.0100 +WUF CBB H17 SINGLE n 1.085 0.0150 0.943 0.0100 +WUF CBB H18 SINGLE n 1.085 0.0150 0.943 0.0100 +WUF CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMC H21 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CAC H22 SINGLE n 1.085 0.0150 0.945 0.0100 +WUF CBC H23 SINGLE n 1.085 0.0150 0.943 0.0100 +WUF CBC H24 SINGLE n 1.085 0.0150 0.943 0.0100 +WUF CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 +WUF CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 +WUF CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 +WUF CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 +WUF CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 +WUF C01 H33 SINGLE n 1.085 0.0150 0.946 0.0200 +WUF C01 H34 SINGLE n 1.085 0.0150 0.946 0.0200 +WUF C03 H35 SINGLE n 1.085 0.0150 0.947 0.0200 +WUF C04 H36 SINGLE n 1.085 0.0150 0.950 0.0200 +WUF C05 H37 SINGLE n 1.085 0.0150 0.952 0.0200 +WUF C06 H38 SINGLE n 1.085 0.0150 0.950 0.0200 +WUF C07 H39 SINGLE n 1.085 0.0150 0.947 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WUF FE C01 C02 109.47 5.0 +WUF FE C01 H33 109.47 5.0 +WUF FE C01 H34 109.47 5.0 +WUF C4D CHA C1A 124.237 3.00 +WUF C4D CHA H1 117.882 3.00 +WUF C1A CHA H1 117.882 3.00 +WUF C4A CHB C1B 124.237 3.00 +WUF C4A CHB H2 117.882 3.00 +WUF C1B CHB H2 117.882 3.00 +WUF C1C CHC C4B 124.237 3.00 +WUF C1C CHC H3 117.882 3.00 +WUF C4B CHC H3 117.882 3.00 +WUF C1D CHD C4C 124.237 3.00 +WUF C1D CHD H4 117.882 3.00 +WUF C4C CHD H4 117.882 3.00 +WUF CHA C1A NA 122.751 3.00 +WUF CHA C1A C2A 128.506 3.00 +WUF NA C1A C2A 108.743 1.50 +WUF C1A C2A CAA 125.377 3.00 +WUF C1A C2A C3A 108.632 3.00 +WUF CAA C2A C3A 125.990 1.50 +WUF C2A C3A C4A 108.632 3.00 +WUF C2A C3A CMA 124.744 3.00 +WUF C4A C3A CMA 126.624 1.50 +WUF NA C4A C3A 108.743 1.50 +WUF NA C4A CHB 122.751 3.00 +WUF C3A C4A CHB 128.506 3.00 +WUF C3A CMA H5 109.572 1.50 +WUF C3A CMA H6 109.572 1.50 +WUF C3A CMA H7 109.572 1.50 +WUF H5 CMA H6 109.322 1.87 +WUF H5 CMA H7 109.322 1.87 +WUF H6 CMA H7 109.322 1.87 +WUF CBA CAA C2A 113.932 3.00 +WUF CBA CAA H8 108.631 1.50 +WUF CBA CAA H9 108.631 1.50 +WUF C2A CAA H8 109.001 1.50 +WUF C2A CAA H9 109.001 1.50 +WUF H8 CAA H9 107.419 2.31 +WUF CGA CBA CAA 114.716 3.00 +WUF CGA CBA H10 108.586 1.50 +WUF CGA CBA H11 108.586 1.50 +WUF CAA CBA H10 108.790 1.50 +WUF CAA CBA H11 108.790 1.50 +WUF H10 CBA H11 107.505 1.50 +WUF O1A CGA CBA 117.968 3.00 +WUF O1A CGA O2A 124.063 1.82 +WUF CBA CGA O2A 117.968 3.00 +WUF NB C1B CHB 122.477 3.00 +WUF NB C1B C2B 109.291 1.50 +WUF CHB C1B C2B 128.232 3.00 +WUF C1B C2B C3B 108.186 3.00 +WUF C1B C2B CMB 126.778 1.50 +WUF C3B C2B CMB 125.036 3.00 +WUF C4B C3B C2B 107.432 3.00 +WUF C4B C3B CAB 126.798 3.00 +WUF C2B C3B CAB 125.770 3.00 +WUF CHC C4B NB 121.757 3.00 +WUF CHC C4B C3B 128.949 3.00 +WUF NB C4B C3B 109.294 2.29 +WUF C2B CMB H13 109.572 1.50 +WUF C2B CMB H14 109.572 1.50 +WUF C2B CMB H15 109.572 1.50 +WUF H13 CMB H14 109.322 1.87 +WUF H13 CMB H15 109.322 1.87 +WUF H14 CMB H15 109.322 1.87 +WUF C3B CAB CBB 127.109 3.00 +WUF C3B CAB H16 116.019 1.61 +WUF CBB CAB H16 116.872 2.59 +WUF CAB CBB H17 119.970 1.50 +WUF CAB CBB H18 119.970 1.50 +WUF H17 CBB H18 120.061 1.50 +WUF C2C C1C NC 109.291 1.50 +WUF C2C C1C CHC 128.232 3.00 +WUF NC C1C CHC 122.477 3.00 +WUF C3C C2C CMC 125.036 3.00 +WUF C3C C2C C1C 108.186 3.00 +WUF CMC C2C C1C 126.778 1.50 +WUF CAC C3C C4C 126.798 3.00 +WUF CAC C3C C2C 125.770 3.00 +WUF C4C C3C C2C 107.432 3.00 +WUF CHD C4C C3C 128.949 3.00 +WUF CHD C4C NC 121.757 3.00 +WUF C3C C4C NC 109.294 2.29 +WUF C2C CMC H19 109.572 1.50 +WUF C2C CMC H20 109.572 1.50 +WUF C2C CMC H21 109.572 1.50 +WUF H19 CMC H20 109.322 1.87 +WUF H19 CMC H21 109.322 1.87 +WUF H20 CMC H21 109.322 1.87 +WUF CBC CAC C3C 127.109 3.00 +WUF CBC CAC H22 116.872 2.59 +WUF C3C CAC H22 116.019 1.61 +WUF CAC CBC H23 119.970 1.50 +WUF CAC CBC H24 119.970 1.50 +WUF H23 CBC H24 120.061 1.50 +WUF C2D C1D CHD 128.506 3.00 +WUF C2D C1D ND 108.743 1.50 +WUF CHD C1D ND 122.751 3.00 +WUF CMD C2D C3D 124.744 3.00 +WUF CMD C2D C1D 126.624 1.50 +WUF C3D C2D C1D 108.632 3.00 +WUF CAD C3D C2D 125.990 1.50 +WUF CAD C3D C4D 125.377 3.00 +WUF C2D C3D C4D 108.632 3.00 +WUF C3D C4D CHA 128.506 3.00 +WUF C3D C4D ND 108.743 1.50 +WUF CHA C4D ND 122.751 3.00 +WUF C2D CMD H25 109.572 1.50 +WUF C2D CMD H26 109.572 1.50 +WUF C2D CMD H27 109.572 1.50 +WUF H25 CMD H26 109.322 1.87 +WUF H25 CMD H27 109.322 1.87 +WUF H26 CMD H27 109.322 1.87 +WUF CBD CAD C3D 113.932 3.00 +WUF CBD CAD H28 108.631 1.50 +WUF CBD CAD H29 108.631 1.50 +WUF C3D CAD H28 109.001 1.50 +WUF C3D CAD H29 109.001 1.50 +WUF H28 CAD H29 107.419 2.31 +WUF CGD CBD CAD 114.716 3.00 +WUF CGD CBD H30 108.586 1.50 +WUF CGD CBD H31 108.586 1.50 +WUF CAD CBD H30 108.790 1.50 +WUF CAD CBD H31 108.790 1.50 +WUF H30 CBD H31 107.505 1.50 +WUF O1D CGD O2D 124.063 1.82 +WUF O1D CGD CBD 117.968 3.00 +WUF O2D CGD CBD 117.968 3.00 +WUF C1A NA C4A 105.249 3.00 +WUF C4B NB C1B 105.796 3.00 +WUF C4C NC C1C 105.796 3.00 +WUF C1D ND C4D 105.249 3.00 +WUF C02 C01 H33 118.505 3.00 +WUF C02 C01 H34 118.505 3.00 +WUF H33 C01 H34 122.989 3.00 +WUF C01 C02 C03 121.040 2.81 +WUF C01 C02 C07 121.040 2.81 +WUF C03 C02 C07 117.920 1.50 +WUF C02 C03 C04 121.455 2.46 +WUF C02 C03 H35 118.968 3.00 +WUF C04 C03 H35 119.577 3.00 +WUF C03 C04 C05 119.704 1.50 +WUF C03 C04 H36 120.269 3.00 +WUF C05 C04 H36 120.027 3.00 +WUF C04 C05 C06 119.762 2.67 +WUF C04 C05 H37 120.119 3.00 +WUF C06 C05 H37 120.119 3.00 +WUF C07 C06 C05 119.704 1.50 +WUF C07 C06 H38 120.269 3.00 +WUF C05 C06 H38 120.027 3.00 +WUF C02 C07 C06 121.455 2.46 +WUF C02 C07 H39 118.968 3.00 +WUF C06 C07 H39 119.577 3.00 +WUF NB FE NA 90.0 5.0 +WUF NB FE NC 90.0 5.0 +WUF NB FE ND 180.0 5.0 +WUF NB FE C01 90.0 5.0 +WUF NA FE NC 180.0 5.0 +WUF NA FE ND 90.0 5.0 +WUF NA FE C01 90.0 5.0 +WUF NC FE ND 90.0 5.0 +WUF NC FE C01 90.0 5.0 +WUF ND FE C01 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WUF sp2_sp2_91 C3D C4D CHA C1A 180.000 5.0 2 +WUF sp2_sp2_94 ND C4D CHA H1 180.000 5.0 2 +WUF sp2_sp2_95 C2A C1A CHA C4D 180.000 5.0 2 +WUF sp2_sp2_98 NA C1A CHA H1 180.000 5.0 2 +WUF sp2_sp3_20 O1A CGA CBA CAA 120.000 20.0 6 +WUF const_125 NB C1B C2B C3B 0.000 0.0 1 +WUF const_128 CHB C1B C2B CMB 0.000 0.0 1 +WUF const_33 C2B C1B NB C4B 0.000 0.0 1 +WUF const_41 C1B C2B C3B C4B 0.000 0.0 1 +WUF const_44 CMB C2B C3B CAB 0.000 0.0 1 +WUF sp2_sp3_43 C1B C2B CMB H13 150.000 20.0 6 +WUF const_37 C2B C3B C4B NB 0.000 0.0 1 +WUF const_40 CAB C3B C4B CHC 0.000 0.0 1 +WUF sp2_sp2_129 C4B C3B CAB CBB 180.000 5.0 2 +WUF sp2_sp2_132 C2B C3B CAB H16 180.000 5.0 2 +WUF const_35 C3B C4B NB C1B 0.000 0.0 1 +WUF sp2_sp2_137 C3B CAB CBB H17 180.000 5.0 2 +WUF sp2_sp2_140 H16 CAB CBB H18 180.000 5.0 2 +WUF sp2_sp2_121 C2B C1B CHB C4A 180.000 5.0 2 +WUF sp2_sp2_124 NB C1B CHB H2 180.000 5.0 2 +WUF sp2_sp2_117 C3A C4A CHB C1B 180.000 5.0 2 +WUF sp2_sp2_120 NA C4A CHB H2 180.000 5.0 2 +WUF const_45 NC C1C C2C C3C 0.000 0.0 1 +WUF const_48 CHC C1C C2C CMC 0.000 0.0 1 +WUF const_99 C2C C1C NC C4C 0.000 0.0 1 +WUF const_49 C1C C2C C3C C4C 0.000 0.0 1 +WUF const_52 CMC C2C C3C CAC 0.000 0.0 1 +WUF sp2_sp3_25 C3C C2C CMC H19 150.000 20.0 6 +WUF const_53 C2C C3C C4C NC 0.000 0.0 1 +WUF const_56 CAC C3C C4C CHD 0.000 0.0 1 +WUF sp2_sp2_77 C4C C3C CAC CBC 180.000 5.0 2 +WUF sp2_sp2_80 C2C C3C CAC H22 180.000 5.0 2 +WUF const_57 C3C C4C NC C1C 0.000 0.0 1 +WUF sp2_sp2_73 C3C CAC CBC H23 180.000 5.0 2 +WUF sp2_sp2_76 H22 CAC CBC H24 180.000 5.0 2 +WUF const_59 ND C1D C2D C3D 0.000 0.0 1 +WUF const_62 CHD C1D C2D CMD 0.000 0.0 1 +WUF const_85 C2D C1D ND C4D 0.000 0.0 1 +WUF const_63 C1D C2D C3D C4D 0.000 0.0 1 +WUF const_66 CMD C2D C3D CAD 0.000 0.0 1 +WUF sp2_sp3_13 C3D C2D CMD H25 150.000 20.0 6 +WUF sp2_sp2_109 C3B C4B CHC C1C 180.000 5.0 2 +WUF sp2_sp2_112 NB C4B CHC H3 180.000 5.0 2 +WUF sp2_sp2_101 C2C C1C CHC C4B 180.000 5.0 2 +WUF sp2_sp2_104 NC C1C CHC H3 180.000 5.0 2 +WUF const_67 C2D C3D C4D ND 0.000 0.0 1 +WUF const_70 CAD C3D C4D CHA 0.000 0.0 1 +WUF sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 +WUF const_71 C3D C4D ND C1D 0.000 0.0 1 +WUF sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +WUF sp2_sp3_2 O1D CGD CBD CAD 120.000 20.0 6 +WUF sp2_sp2_87 C3C C4C CHD C1D 180.000 5.0 2 +WUF sp2_sp2_90 NC C4C CHD H4 180.000 5.0 2 +WUF sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 +WUF sp2_sp2_84 ND C1D CHD H4 180.000 5.0 2 +WUF sp2_sp2_113 H33 C01 C02 C03 180.000 5.0 2 +WUF sp2_sp2_116 H34 C01 C02 C07 180.000 5.0 2 +WUF sp2_sp2_1 C07 C02 C03 C04 0.000 5.0 1 +WUF sp2_sp2_4 C01 C02 C03 H35 0.000 5.0 1 +WUF sp2_sp2_133 C03 C02 C07 C06 0.000 5.0 1 +WUF sp2_sp2_136 C01 C02 C07 H39 0.000 5.0 1 +WUF sp2_sp2_5 C02 C03 C04 C05 0.000 5.0 1 +WUF sp2_sp2_8 H35 C03 C04 H36 0.000 5.0 1 +WUF sp2_sp2_9 C03 C04 C05 C06 0.000 5.0 1 +WUF sp2_sp2_12 H36 C04 C05 H37 0.000 5.0 1 +WUF sp2_sp2_13 C04 C05 C06 C07 0.000 5.0 1 +WUF sp2_sp2_16 H37 C05 C06 H38 0.000 5.0 1 +WUF sp2_sp2_17 C05 C06 C07 C02 0.000 5.0 1 +WUF sp2_sp2_20 H38 C06 C07 H39 0.000 5.0 1 +WUF const_21 C2A C1A NA C4A 0.000 0.0 1 +WUF const_105 NA C1A C2A C3A 0.000 0.0 1 +WUF const_108 CHA C1A C2A CAA 0.000 0.0 1 +WUF const_29 C1A C2A C3A C4A 0.000 0.0 1 +WUF const_32 CAA C2A C3A CMA 0.000 0.0 1 +WUF sp2_sp3_32 C1A C2A CAA CBA -90.000 20.0 6 +WUF const_25 C2A C3A C4A NA 0.000 0.0 1 +WUF const_28 CMA C3A C4A CHB 0.000 0.0 1 +WUF sp2_sp3_37 C2A C3A CMA H5 150.000 20.0 6 +WUF const_23 C3A C4A NA C1A 0.000 0.0 1 +WUF sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WUF plan-1 C1B 0.020 +WUF plan-1 C2B 0.020 +WUF plan-1 C3B 0.020 +WUF plan-1 C4B 0.020 +WUF plan-1 CAB 0.020 +WUF plan-1 CHB 0.020 +WUF plan-1 CHC 0.020 +WUF plan-1 CMB 0.020 +WUF plan-1 NB 0.020 +WUF plan-2 C1C 0.020 +WUF plan-2 C2C 0.020 +WUF plan-2 C3C 0.020 +WUF plan-2 C4C 0.020 +WUF plan-2 CAC 0.020 +WUF plan-2 CHC 0.020 +WUF plan-2 CHD 0.020 +WUF plan-2 CMC 0.020 +WUF plan-2 NC 0.020 +WUF plan-3 C1D 0.020 +WUF plan-3 C2D 0.020 +WUF plan-3 C3D 0.020 +WUF plan-3 C4D 0.020 +WUF plan-3 CAD 0.020 +WUF plan-3 CHA 0.020 +WUF plan-3 CHD 0.020 +WUF plan-3 CMD 0.020 +WUF plan-3 ND 0.020 +WUF plan-4 C1A 0.020 +WUF plan-4 C2A 0.020 +WUF plan-4 C3A 0.020 +WUF plan-4 C4A 0.020 +WUF plan-4 CAA 0.020 +WUF plan-4 CHA 0.020 +WUF plan-4 CHB 0.020 +WUF plan-4 CMA 0.020 +WUF plan-4 NA 0.020 +WUF plan-5 C1A 0.020 +WUF plan-5 C4D 0.020 +WUF plan-5 CHA 0.020 +WUF plan-5 H1 0.020 +WUF plan-6 C1B 0.020 +WUF plan-6 C4A 0.020 +WUF plan-6 CHB 0.020 +WUF plan-6 H2 0.020 +WUF plan-7 C1C 0.020 +WUF plan-7 C4B 0.020 +WUF plan-7 CHC 0.020 +WUF plan-7 H3 0.020 +WUF plan-8 C1D 0.020 +WUF plan-8 C4C 0.020 +WUF plan-8 CHD 0.020 +WUF plan-8 H4 0.020 +WUF plan-9 CBA 0.020 +WUF plan-9 CGA 0.020 +WUF plan-9 O1A 0.020 +WUF plan-9 O2A 0.020 +WUF plan-10 C3B 0.020 +WUF plan-10 CAB 0.020 +WUF plan-10 CBB 0.020 +WUF plan-10 H16 0.020 +WUF plan-11 CAB 0.020 +WUF plan-11 CBB 0.020 +WUF plan-11 H17 0.020 +WUF plan-11 H18 0.020 +WUF plan-12 C3C 0.020 +WUF plan-12 CAC 0.020 +WUF plan-12 CBC 0.020 +WUF plan-12 H22 0.020 +WUF plan-13 CAC 0.020 +WUF plan-13 CBC 0.020 +WUF plan-13 H23 0.020 +WUF plan-13 H24 0.020 +WUF plan-14 CBD 0.020 +WUF plan-14 CGD 0.020 +WUF plan-14 O1D 0.020 +WUF plan-14 O2D 0.020 +WUF plan-15 C01 0.020 +WUF plan-15 C02 0.020 +WUF plan-15 H33 0.020 +WUF plan-15 H34 0.020 +WUF plan-16 C01 0.020 +WUF plan-16 C02 0.020 +WUF plan-16 C03 0.020 +WUF plan-16 C07 0.020 +WUF plan-17 C02 0.020 +WUF plan-17 C03 0.020 +WUF plan-17 C04 0.020 +WUF plan-17 H35 0.020 +WUF plan-18 C03 0.020 +WUF plan-18 C04 0.020 +WUF plan-18 C05 0.020 +WUF plan-18 H36 0.020 +WUF plan-19 C04 0.020 +WUF plan-19 C05 0.020 +WUF plan-19 C06 0.020 +WUF plan-19 H37 0.020 +WUF plan-20 C05 0.020 +WUF plan-20 C06 0.020 +WUF plan-20 C07 0.020 +WUF plan-20 H38 0.020 +WUF plan-21 C02 0.020 +WUF plan-21 C06 0.020 +WUF plan-21 C07 0.020 +WUF plan-21 H39 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WUF ring-1 C1B YES +WUF ring-1 C2B YES +WUF ring-1 C3B YES +WUF ring-1 C4B YES +WUF ring-1 NB YES +WUF ring-2 C1C YES +WUF ring-2 C2C YES +WUF ring-2 C3C YES +WUF ring-2 C4C YES +WUF ring-2 NC YES +WUF ring-3 C1D YES +WUF ring-3 C2D YES +WUF ring-3 C3D YES +WUF ring-3 C4D YES +WUF ring-3 ND YES +WUF ring-4 C1A YES +WUF ring-4 C2A YES +WUF ring-4 C3A YES +WUF ring-4 C4A YES +WUF ring-4 NA YES +WUF ring-5 C02 NO +WUF ring-5 C03 NO +WUF ring-5 C04 NO +WUF ring-5 C05 NO +WUF ring-5 C06 NO +WUF ring-5 C07 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WUF acedrg 290 "dictionary generator" +WUF acedrg_database 12 "data source" +WUF rdkit 2019.09.1 "Chemoinformatics tool" +WUF servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WUF servalcat 0.4.62 'optimization tool' diff --git a/w/WUP.cif b/w/WUP.cif new file mode 100644 index 0000000000..134701863d --- /dev/null +++ b/w/WUP.cif @@ -0,0 +1,556 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WUP WUP "5,15-Diphenylporphyrin containing FE" NON-POLYMER 56 36 . + +data_comp_WUP + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WUP FE FE FE FE 2.00 66.097 -55.244 -8.585 +WUP C32 C32 C CR16 0 71.091 -52.608 -10.193 +WUP C31 C31 C CR16 0 72.318 -51.966 -10.223 +WUP C30 C30 C CR16 0 72.961 -51.646 -9.050 +WUP C29 C29 C CR16 0 72.383 -51.967 -7.843 +WUP C28 C28 C CR16 0 71.156 -52.609 -7.806 +WUP C21 C21 C CR6 0 70.496 -52.938 -8.982 +WUP C18 C18 C C 0 69.167 -53.635 -8.948 +WUP C8 C8 C CR5 0 68.027 -52.793 -8.872 +WUP C7 C7 C CR15 0 67.954 -51.411 -9.013 +WUP C6 C6 C CR15 0 66.670 -51.049 -8.859 +WUP N2 N2 N NRD5 -1 66.763 -53.264 -8.632 +WUP C5 C5 C CR5 0 65.943 -52.178 -8.621 +WUP C19 C19 C C1 0 64.528 -52.214 -8.408 +WUP C4 C4 C CR5 0 63.689 -53.364 -8.262 +WUP N1 N1 N NRD5 0 64.106 -54.656 -8.348 +WUP C3 C3 C CR15 0 62.349 -53.328 -8.007 +WUP C2 C2 C CR15 0 61.909 -54.595 -7.936 +WUP C12 C12 C CR5 0 69.202 -55.053 -8.989 +WUP C11 C11 C CR15 0 70.298 -55.895 -9.154 +WUP C10 C10 C CR15 0 69.853 -57.161 -9.125 +WUP N3 N3 N NRD5 0 68.084 -55.833 -8.858 +WUP C9 C9 C CR5 0 68.501 -57.125 -8.947 +WUP C17 C17 C C1 0 67.654 -58.274 -8.858 +WUP C16 C16 C CR5 0 66.243 -58.311 -8.630 +WUP C15 C15 C CR15 0 65.511 -59.447 -8.447 +WUP C14 C14 C CR15 0 64.232 -59.087 -8.254 +WUP N4 N4 N NRD5 -1 65.431 -57.223 -8.543 +WUP C13 C13 C CR5 0 64.167 -57.698 -8.312 +WUP C20 C20 C C 0 63.033 -56.855 -8.171 +WUP C1 C1 C CR5 0 62.997 -55.437 -8.148 +WUP C22 C22 C CR6 0 61.710 -57.552 -8.042 +WUP C27 C27 C CR16 0 61.206 -57.891 -6.794 +WUP C26 C26 C CR16 0 59.985 -58.534 -6.678 +WUP C25 C25 C CR16 0 59.258 -58.845 -7.803 +WUP C24 C24 C CR16 0 59.745 -58.516 -9.047 +WUP C23 C23 C CR16 0 60.965 -57.873 -9.169 +WUP H1 H1 H H 0 70.657 -52.824 -11.000 +WUP H2 H2 H H 0 72.712 -51.747 -11.051 +WUP H3 H3 H H 0 73.796 -51.208 -9.073 +WUP H4 H4 H H 0 72.822 -51.748 -7.038 +WUP H5 H5 H H 0 70.767 -52.826 -6.976 +WUP H6 H6 H H 0 68.677 -50.830 -9.185 +WUP H7 H7 H H 0 66.341 -50.166 -8.906 +WUP H8 H8 H H 0 64.092 -51.373 -8.367 +WUP H9 H9 H H 0 61.816 -52.558 -7.900 +WUP H10 H10 H H 0 61.021 -54.864 -7.771 +WUP H11 H11 H H 0 71.195 -55.626 -9.267 +WUP H12 H12 H H 0 70.389 -57.932 -9.215 +WUP H13 H13 H H 0 68.084 -59.115 -8.939 +WUP H14 H14 H H 0 65.835 -60.333 -8.455 +WUP H15 H15 H H 0 63.509 -59.673 -8.105 +WUP H16 H16 H H 0 61.699 -57.681 -6.019 +WUP H17 H17 H H 0 59.653 -58.759 -5.825 +WUP H18 H18 H H 0 58.426 -59.284 -7.722 +WUP H19 H19 H H 0 59.247 -58.729 -9.819 +WUP H20 H20 H H 0 61.292 -57.650 -10.024 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WUP C32 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WUP C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WUP C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WUP C29 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WUP C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WUP C21 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WUP C18 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WUP C8 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WUP C7 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP C6 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP N2 N[5a](C[5a]C[5a]C)2{2|H<1>} +WUP C5 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WUP C19 C(C[5a]C[5a]N[5a])2(H) +WUP C4 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WUP N1 N[5a](C[5a]C[5a]C)2{2|H<1>} +WUP C3 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WUP C12 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WUP C11 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119.724 1.50 +WUP C21 C32 H1 119.717 1.50 +WUP C32 C31 C30 120.230 1.50 +WUP C32 C31 H2 119.830 1.50 +WUP C30 C31 H2 119.940 1.50 +WUP C31 C30 C29 119.922 1.50 +WUP C31 C30 H3 120.039 1.50 +WUP C29 C30 H3 120.039 1.50 +WUP C30 C29 C28 120.230 1.50 +WUP C30 C29 H4 119.940 1.50 +WUP C28 C29 H4 119.830 1.50 +WUP C21 C28 C29 120.559 1.50 +WUP C21 C28 H5 119.717 1.50 +WUP C29 C28 H5 119.724 1.50 +WUP C32 C21 C18 120.750 1.50 +WUP C32 C21 C28 118.500 1.50 +WUP C18 C21 C28 120.750 1.50 +WUP C21 C18 C12 116.754 3.00 +WUP C21 C18 C8 116.754 3.00 +WUP C12 C18 C8 126.493 3.00 +WUP C18 C8 C7 128.983 3.00 +WUP C18 C8 N2 122.611 3.00 +WUP C7 C8 N2 108.406 1.50 +WUP C8 C7 C6 108.413 3.00 +WUP C8 C7 H6 125.330 3.00 +WUP C6 C7 H6 126.258 1.50 +WUP C7 C6 C5 107.995 3.00 +WUP C7 C6 H7 125.406 1.50 +WUP C5 C6 H7 126.598 1.50 +WUP C8 N2 C5 106.135 1.50 +WUP N2 C5 C6 109.051 2.03 +WUP N2 C5 C19 122.380 3.00 +WUP C6 C5 C19 128.569 3.00 +WUP C5 C19 C4 124.237 3.00 +WUP C5 C19 H8 117.882 3.00 +WUP C4 C19 H8 117.882 3.00 +WUP N1 C4 C19 122.380 3.00 +WUP N1 C4 C3 109.051 2.03 +WUP C19 C4 C3 128.569 3.00 +WUP C1 N1 C4 106.135 1.50 +WUP C4 C3 C2 107.995 3.00 +WUP C4 C3 H9 126.598 1.50 +WUP C2 C3 H9 125.406 1.50 +WUP C1 C2 C3 108.413 3.00 +WUP C1 C2 H10 125.330 3.00 +WUP C3 C2 H10 126.258 1.50 +WUP C11 C12 C18 128.983 3.00 +WUP C11 C12 N3 108.406 1.50 +WUP C18 C12 N3 122.611 3.00 +WUP C10 C11 C12 108.413 3.00 +WUP C10 C11 H11 126.258 1.50 +WUP C12 C11 H11 125.330 3.00 +WUP C11 C10 C9 107.995 3.00 +WUP C11 C10 H12 125.406 1.50 +WUP C9 C10 H12 126.598 1.50 +WUP C12 N3 C9 106.135 1.50 +WUP C10 C9 C17 128.569 3.00 +WUP C10 C9 N3 109.051 2.03 +WUP C17 C9 N3 122.380 3.00 +WUP C9 C17 C16 124.237 3.00 +WUP C9 C17 H13 117.882 3.00 +WUP C16 C17 H13 117.882 3.00 +WUP C17 C16 C15 128.569 3.00 +WUP C17 C16 N4 122.380 3.00 +WUP C15 C16 N4 109.051 2.03 +WUP C16 C15 C14 107.995 3.00 +WUP C16 C15 H14 126.598 1.50 +WUP C14 C15 H14 125.406 1.50 +WUP C15 C14 C13 108.413 3.00 +WUP C15 C14 H15 126.258 1.50 +WUP C13 C14 H15 125.330 3.00 +WUP C16 N4 C13 106.135 1.50 +WUP N4 C13 C14 108.406 1.50 +WUP N4 C13 C20 122.611 3.00 +WUP C14 C13 C20 128.983 3.00 +WUP C13 C20 C22 116.754 3.00 +WUP C13 C20 C1 126.493 3.00 +WUP C22 C20 C1 116.754 3.00 +WUP C20 C1 N1 122.611 3.00 +WUP C20 C1 C2 128.983 3.00 +WUP N1 C1 C2 108.406 1.50 +WUP C23 C22 C20 120.750 1.50 +WUP C23 C22 C27 118.500 1.50 +WUP C20 C22 C27 120.750 1.50 +WUP C22 C27 C26 120.559 1.50 +WUP C22 C27 H16 119.717 1.50 +WUP C26 C27 H16 119.724 1.50 +WUP C25 C26 C27 120.230 1.50 +WUP C25 C26 H17 119.940 1.50 +WUP C27 C26 H17 119.830 1.50 +WUP C24 C25 C26 119.922 1.50 +WUP C24 C25 H18 120.039 1.50 +WUP C26 C25 H18 120.039 1.50 +WUP C23 C24 C25 120.230 1.50 +WUP C23 C24 H19 119.830 1.50 +WUP C25 C24 H19 119.940 1.50 +WUP C24 C23 C22 120.559 1.50 +WUP C24 C23 H20 119.724 1.50 +WUP C22 C23 H20 119.717 1.50 +WUP N4 FE N1 90.0 5.0 +WUP N4 FE N2 180.0 5.0 +WUP N4 FE N3 90.0 5.0 +WUP N1 FE N2 90.0 5.0 +WUP N1 FE N3 180.0 5.0 +WUP N2 FE N3 90.0 5.0 + +loop_ 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C18 0.000 0.0 1 +WUP const_107 C11 C12 N3 C9 0.000 0.0 1 +WUP const_sp2_sp2_5 C9 C10 C11 C12 0.000 0.0 1 +WUP const_sp2_sp2_8 H12 C10 C11 H11 0.000 0.0 1 +WUP const_sp2_sp2_9 C11 C10 C9 N3 0.000 0.0 1 +WUP const_12 H12 C10 C9 C17 0.000 0.0 1 +WUP const_45 C29 C30 C31 C32 0.000 0.0 1 +WUP const_48 H3 C30 C31 H2 0.000 0.0 1 +WUP const_13 C10 C9 N3 C12 0.000 0.0 1 +WUP sp2_sp2_109 C16 C17 C9 C10 180.000 5.0 2 +WUP sp2_sp2_112 H13 C17 C9 N3 180.000 5.0 2 +WUP sp2_sp2_113 C15 C16 C17 C9 180.000 5.0 2 +WUP sp2_sp2_116 N4 C16 C17 H13 180.000 5.0 2 +WUP const_15 C14 C15 C16 N4 0.000 0.0 1 +WUP const_18 H14 C15 C16 C17 0.000 0.0 1 +WUP const_121 C15 C16 N4 C13 0.000 0.0 1 +WUP const_19 C13 C14 C15 C16 0.000 0.0 1 +WUP const_22 H15 C14 C15 H14 0.000 0.0 1 +WUP const_23 N4 C13 C14 C15 0.000 0.0 1 +WUP const_26 C20 C13 C14 H15 0.000 0.0 1 +WUP const_27 C14 C13 N4 C16 0.000 0.0 1 +WUP sp2_sp2_125 C14 C13 C20 C22 180.000 5.0 2 +WUP sp2_sp2_128 N4 C13 C20 C1 180.000 5.0 2 +WUP sp2_sp2_133 C2 C1 C20 C13 180.000 5.0 2 +WUP sp2_sp2_136 N1 C1 C20 C22 180.000 5.0 2 +WUP sp2_sp2_129 C13 C20 C22 C23 180.000 5.0 2 +WUP sp2_sp2_132 C1 C20 C22 C27 180.000 5.0 2 +WUP const_49 C28 C29 C30 C31 0.000 0.0 1 +WUP const_52 H4 C29 C30 H3 0.000 0.0 1 +WUP const_137 C23 C22 C27 C26 0.000 0.0 1 +WUP const_140 C20 C22 C27 H16 0.000 0.0 1 +WUP const_61 C27 C22 C23 C24 0.000 0.0 1 +WUP const_64 C20 C22 C23 H20 0.000 0.0 1 +WUP const_77 C25 C26 C27 C22 0.000 0.0 1 +WUP const_80 H17 C26 C27 H16 0.000 0.0 1 +WUP const_73 C24 C25 C26 C27 0.000 0.0 1 +WUP const_76 H18 C25 C26 H17 0.000 0.0 1 +WUP const_69 C23 C24 C25 C26 0.000 0.0 1 +WUP const_72 H19 C24 C25 H18 0.000 0.0 1 +WUP const_65 C22 C23 C24 C25 0.000 0.0 1 +WUP const_68 H20 C23 C24 H19 0.000 0.0 1 +WUP const_53 C21 C28 C29 C30 0.000 0.0 1 +WUP const_56 H5 C28 C29 H4 0.000 0.0 1 +WUP const_57 C32 C21 C28 C29 0.000 0.0 1 +WUP const_60 C18 C21 C28 H5 0.000 0.0 1 +WUP sp2_sp2_99 C12 C18 C21 C32 180.000 5.0 2 +WUP sp2_sp2_102 C8 C18 C21 C28 180.000 5.0 2 +WUP sp2_sp2_103 C11 C12 C18 C21 180.000 5.0 2 +WUP sp2_sp2_106 N3 C12 C18 C8 180.000 5.0 2 +WUP sp2_sp2_117 C21 C18 C8 C7 180.000 5.0 2 +WUP sp2_sp2_120 C12 C18 C8 N2 180.000 5.0 2 +WUP const_123 C7 C8 N2 C5 0.000 0.0 1 +WUP const_81 C6 C7 C8 N2 0.000 0.0 1 +WUP const_84 H6 C7 C8 C18 0.000 0.0 1 +WUP const_85 C5 C6 C7 C8 0.000 0.0 1 +WUP const_88 H7 C6 C7 H6 0.000 0.0 1 +WUP const_89 N2 C5 C6 C7 0.000 0.0 1 +WUP const_92 C19 C5 C6 H7 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WUP plan-1 C18 0.020 +WUP plan-1 C21 0.020 +WUP plan-1 C28 0.020 +WUP plan-1 C29 0.020 +WUP plan-1 C30 0.020 +WUP plan-1 C31 0.020 +WUP plan-1 C32 0.020 +WUP plan-1 H1 0.020 +WUP plan-1 H2 0.020 +WUP plan-1 H3 0.020 +WUP plan-1 H4 0.020 +WUP plan-1 H5 0.020 +WUP plan-2 C18 0.020 +WUP plan-2 C19 0.020 +WUP plan-2 C5 0.020 +WUP plan-2 C6 0.020 +WUP plan-2 C7 0.020 +WUP plan-2 C8 0.020 +WUP plan-2 H6 0.020 +WUP plan-2 H7 0.020 +WUP plan-2 N2 0.020 +WUP plan-3 C1 0.020 +WUP plan-3 C19 0.020 +WUP plan-3 C2 0.020 +WUP plan-3 C20 0.020 +WUP plan-3 C3 0.020 +WUP plan-3 C4 0.020 +WUP plan-3 H10 0.020 +WUP plan-3 H9 0.020 +WUP plan-3 N1 0.020 +WUP plan-4 C10 0.020 +WUP plan-4 C11 0.020 +WUP plan-4 C12 0.020 +WUP plan-4 C17 0.020 +WUP plan-4 C18 0.020 +WUP plan-4 C9 0.020 +WUP plan-4 H11 0.020 +WUP plan-4 H12 0.020 +WUP plan-4 N3 0.020 +WUP plan-5 C13 0.020 +WUP plan-5 C14 0.020 +WUP plan-5 C15 0.020 +WUP plan-5 C16 0.020 +WUP plan-5 C17 0.020 +WUP plan-5 C20 0.020 +WUP plan-5 H14 0.020 +WUP plan-5 H15 0.020 +WUP plan-5 N4 0.020 +WUP plan-6 C20 0.020 +WUP plan-6 C22 0.020 +WUP plan-6 C23 0.020 +WUP plan-6 C24 0.020 +WUP plan-6 C25 0.020 +WUP plan-6 C26 0.020 +WUP plan-6 C27 0.020 +WUP plan-6 H16 0.020 +WUP plan-6 H17 0.020 +WUP plan-6 H18 0.020 +WUP plan-6 H19 0.020 +WUP plan-6 H20 0.020 +WUP plan-7 C12 0.020 +WUP plan-7 C18 0.020 +WUP plan-7 C21 0.020 +WUP plan-7 C8 0.020 +WUP plan-8 C19 0.020 +WUP plan-8 C4 0.020 +WUP plan-8 C5 0.020 +WUP plan-8 H8 0.020 +WUP plan-9 C16 0.020 +WUP plan-9 C17 0.020 +WUP plan-9 C9 0.020 +WUP plan-9 H13 0.020 +WUP plan-10 C1 0.020 +WUP plan-10 C13 0.020 +WUP plan-10 C20 0.020 +WUP plan-10 C22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WUP ring-1 C32 YES +WUP ring-1 C31 YES +WUP ring-1 C30 YES +WUP ring-1 C29 YES +WUP ring-1 C28 YES +WUP ring-1 C21 YES +WUP ring-2 C8 YES +WUP ring-2 C7 YES +WUP ring-2 C6 YES +WUP ring-2 N2 YES +WUP ring-2 C5 YES +WUP ring-3 C4 YES +WUP ring-3 N1 YES +WUP ring-3 C3 YES +WUP ring-3 C2 YES +WUP ring-3 C1 YES +WUP ring-4 C12 YES +WUP ring-4 C11 YES +WUP ring-4 C10 YES +WUP ring-4 N3 YES +WUP ring-4 C9 YES +WUP ring-5 C16 YES +WUP ring-5 C15 YES +WUP ring-5 C14 YES +WUP ring-5 N4 YES +WUP ring-5 C13 YES +WUP ring-6 C22 YES +WUP ring-6 C27 YES +WUP ring-6 C26 YES +WUP ring-6 C25 YES +WUP ring-6 C24 YES +WUP ring-6 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WUP acedrg 290 "dictionary generator" +WUP acedrg_database 12 "data source" +WUP rdkit 2019.09.1 "Chemoinformatics tool" +WUP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WUP servalcat 0.4.62 'optimization tool' diff --git a/w/WVP.cif b/w/WVP.cif new file mode 100644 index 0000000000..39b16dca6f --- /dev/null +++ b/w/WVP.cif @@ -0,0 +1,576 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WVP WVP "5,15-Bisethynyl-10,20-diphenylporphyrin containing FE" NON-POLYMER 60 40 . + +data_comp_WVP + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WVP FE FE FE FE 2.00 37.455 -39.644 -4.228 +WVP CAF CAF C CR15 0 36.279 -43.168 -2.344 +WVP CAG CAG C CR15 0 37.074 -42.683 -1.377 +WVP CAH CAH C CR5 0 37.869 -41.693 -1.935 +WVP NAI NAI N NRD5 0 37.541 -41.577 -3.259 +WVP CAE CAE C CR5 0 36.567 -42.493 -3.501 +WVP CAD CAD C C 0 35.954 -42.682 -4.814 +WVP CBB CBB C CSP 0 35.330 -43.943 -5.088 +WVP CBD CBD C CSP 0 34.787 -44.962 -5.345 +WVP CAW CAW C CR5 0 35.921 -41.682 -5.875 +WVP NAX NAX N NRD5 -1 35.941 -40.351 -5.622 +WVP CAV CAV C CR15 0 35.866 -41.889 -7.229 +WVP CAU CAU C CR15 0 35.847 -40.685 -7.827 +WVP CAT CAT C CR5 0 35.886 -39.722 -6.833 +WVP CAC CAC C C 0 35.887 -38.319 -6.959 +WVP CAZ CAZ C CR6 0 35.155 -37.743 -8.134 +WVP CBE CBE C CR16 0 35.822 -37.476 -9.323 +WVP CBF CBF C CR16 0 35.145 -36.943 -10.407 +WVP CBG CBG C CR16 0 33.800 -36.669 -10.316 +WVP CBH CBH C CR16 0 33.127 -36.926 -9.144 +WVP CBI CBI C CR16 0 33.798 -37.460 -8.057 +WVP CAR CAR C CR5 0 36.518 -37.404 -6.093 +WVP NAS NAS N NRD5 0 37.586 -37.755 -5.318 +WVP CAQ CAQ C CR15 0 36.222 -36.071 -5.854 +WVP CAP CAP C CR15 0 37.105 -35.614 -4.948 +WVP CAO CAO C CR5 0 37.941 -36.649 -4.624 +WVP CAB CAB C C 0 39.059 -36.634 -3.692 +WVP CBA CBA C CSP 0 39.941 -35.509 -3.784 +WVP CBC CBC C CSP 0 40.628 -34.548 -3.860 +WVP CAM CAM C CR5 0 39.330 -37.661 -2.688 +WVP NAN NAN N NRD5 -1 38.755 -38.894 -2.709 +WVP CAL CAL C CR15 0 40.164 -37.567 -1.607 +WVP CAK CAK C CR15 0 40.117 -38.735 -0.946 +WVP CAJ CAJ C CR5 0 39.239 -39.573 -1.622 +WVP CAA CAA C C 0 38.860 -40.903 -1.304 +WVP CAY CAY C CR6 0 39.582 -41.555 -0.161 +WVP CBJ CBJ C CR16 0 39.132 -41.395 1.144 +WVP CBK CBK C CR16 0 39.799 -41.994 2.199 +WVP CBL CBL C CR16 0 40.921 -42.754 1.966 +WVP CBM CBM C CR16 0 41.381 -42.919 0.680 +WVP CBN CBN C CR16 0 40.717 -42.323 -0.380 +WVP H1 H1 H H 0 35.640 -43.853 -2.235 +WVP H2 H2 H H 0 37.092 -42.965 -0.477 +WVP H3 H3 H H 0 34.445 -45.839 -5.447 +WVP H4 H4 H H 0 35.844 -42.722 -7.671 +WVP H5 H5 H H 0 35.809 -40.523 -8.755 +WVP H6 H6 H H 0 36.743 -37.662 -9.393 +WVP H7 H7 H H 0 35.608 -36.767 -11.209 +WVP H8 H8 H H 0 33.341 -36.305 -11.056 +WVP H9 H9 H H 0 32.205 -36.738 -9.081 +WVP H10 H10 H H 0 33.330 -37.633 -7.258 +WVP H11 H11 H H 0 35.527 -35.576 -6.255 +WVP H12 H12 H H 0 37.134 -34.736 -4.605 +WVP H13 H13 H H 0 41.292 -33.876 -3.921 +WVP H14 H14 H H 0 40.686 -36.821 -1.360 +WVP H15 H15 H H 0 40.595 -38.946 -0.161 +WVP H16 H16 H H 0 38.363 -40.877 1.312 +WVP H17 H17 H H 0 39.482 -41.880 3.080 +WVP H18 H18 H H 0 41.375 -43.161 2.687 +WVP H19 H19 H H 0 42.150 -43.440 0.518 +WVP H20 H20 H H 0 41.039 -42.441 -1.258 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WVP CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAH C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WVP NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +WVP CAE C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WVP CAD C(C[5a]C[5a]N[5a])2(CC) +WVP CBB C(CC[5a]2)(CH) +WVP CBD C(CC)(H) +WVP CAW C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WVP NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +WVP CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WVP CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WVP CAZ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WVP CBE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WVP CBF C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WVP CBG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WVP CBH C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WVP CBI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WVP CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WVP NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +WVP CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAO C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WVP CAB C(C[5a]C[5a]N[5a])2(CC) +WVP CBA C(CC[5a]2)(CH) +WVP CBC C(CC)(H) +WVP CAM C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WVP NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +WVP CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WVP CAJ C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WVP CAA C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WVP CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WVP CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WVP CBK C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WVP CBL C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WVP CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WVP CBN C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WVP H1 H(C[5a]C[5a]2) +WVP H2 H(C[5a]C[5a]2) +WVP H3 H(CC) +WVP H4 H(C[5a]C[5a]2) +WVP H5 H(C[5a]C[5a]2) +WVP H6 H(C[6a]C[6a]2) +WVP H7 H(C[6a]C[6a]2) +WVP H8 H(C[6a]C[6a]2) +WVP H9 H(C[6a]C[6a]2) +WVP H10 H(C[6a]C[6a]2) +WVP H11 H(C[5a]C[5a]2) +WVP H12 H(C[5a]C[5a]2) +WVP H13 H(CC) +WVP H14 H(C[5a]C[5a]2) +WVP H15 H(C[5a]C[5a]2) +WVP H16 H(C[6a]C[6a]2) +WVP H17 H(C[6a]C[6a]2) +WVP H18 H(C[6a]C[6a]2) +WVP H19 H(C[6a]C[6a]2) +WVP H20 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WVP NAX FE SING n 2.04 0.09 2.04 0.09 +WVP NAS FE SING n 2.04 0.09 2.04 0.09 +WVP FE NAI SING n 2.04 0.09 2.04 0.09 +WVP FE NAN SING n 2.04 0.09 2.04 0.09 +WVP CBF CBG SINGLE y 1.376 0.0130 1.376 0.0130 +WVP CBE CBF DOUBLE y 1.385 0.0100 1.385 0.0100 +WVP CBG CBH DOUBLE y 1.376 0.0151 1.376 0.0151 +WVP CAZ CBE SINGLE y 1.388 0.0127 1.388 0.0127 +WVP CBH CBI SINGLE y 1.385 0.0100 1.385 0.0100 +WVP CAZ CBI DOUBLE y 1.388 0.0127 1.388 0.0127 +WVP CAC CAZ SINGLE n 1.497 0.0112 1.497 0.0112 +WVP CAU CAT DOUBLE y 1.383 0.0200 1.383 0.0200 +WVP CAV CAU SINGLE y 1.351 0.0167 1.351 0.0167 +WVP CAT CAC SINGLE n 1.402 0.0200 1.402 0.0200 +WVP CAC CAR DOUBLE n 1.402 0.0200 1.402 0.0200 +WVP NAX CAT SINGLE y 1.359 0.0200 1.359 0.0200 +WVP CAW CAV DOUBLE y 1.370 0.0200 1.370 0.0200 +WVP CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +WVP CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +WVP CAR NAS SINGLE y 1.359 0.0200 1.359 0.0200 +WVP CAW NAX SINGLE y 1.349 0.0200 1.349 0.0200 +WVP CAP CAO SINGLE y 1.370 0.0200 1.370 0.0200 +WVP CAD CAW SINGLE n 1.457 0.0200 1.457 0.0200 +WVP NAS CAO DOUBLE y 1.349 0.0200 1.349 0.0200 +WVP CBB CBD TRIPLE n 1.183 0.0100 1.183 0.0100 +WVP CAD CBB SINGLE n 1.427 0.0200 1.427 0.0200 +WVP CAO CAB SINGLE n 1.457 0.0200 1.457 0.0200 +WVP CAE CAD DOUBLE n 1.457 0.0200 1.457 0.0200 +WVP CAB CBA SINGLE n 1.427 0.0200 1.427 0.0200 +WVP CAB CAM DOUBLE n 1.457 0.0200 1.457 0.0200 +WVP CBA CBC TRIPLE n 1.183 0.0100 1.183 0.0100 +WVP NAI CAE SINGLE y 1.349 0.0200 1.349 0.0200 +WVP CAF CAE SINGLE y 1.370 0.0200 1.370 0.0200 +WVP CAH NAI DOUBLE y 1.359 0.0200 1.359 0.0200 +WVP CAM NAN SINGLE y 1.349 0.0200 1.349 0.0200 +WVP CAM CAL SINGLE y 1.370 0.0200 1.370 0.0200 +WVP NAN CAJ SINGLE y 1.359 0.0200 1.359 0.0200 +WVP CAF CAG DOUBLE y 1.351 0.0167 1.351 0.0167 +WVP CAG CAH SINGLE y 1.383 0.0200 1.383 0.0200 +WVP CAH CAA SINGLE n 1.402 0.0200 1.402 0.0200 +WVP CAJ CAA DOUBLE n 1.402 0.0200 1.402 0.0200 +WVP CAK CAJ SINGLE y 1.383 0.0200 1.383 0.0200 +WVP CAL CAK DOUBLE y 1.351 0.0167 1.351 0.0167 +WVP CAA CAY SINGLE n 1.497 0.0112 1.497 0.0112 +WVP CAY CBN SINGLE y 1.388 0.0127 1.388 0.0127 +WVP CBM CBN DOUBLE y 1.385 0.0100 1.385 0.0100 +WVP CAY CBJ DOUBLE y 1.388 0.0127 1.388 0.0127 +WVP CBL CBM SINGLE y 1.376 0.0151 1.376 0.0151 +WVP CBJ CBK SINGLE y 1.385 0.0100 1.385 0.0100 +WVP CBK CBL DOUBLE y 1.376 0.0130 1.376 0.0130 +WVP CAF H1 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CAG H2 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CBD H3 SINGLE n 1.044 0.0220 0.947 0.0200 +WVP CAV H4 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CAU H5 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CBE H6 SINGLE n 1.085 0.0150 0.942 0.0169 +WVP CBF H7 SINGLE n 1.085 0.0150 0.943 0.0175 +WVP CBG H8 SINGLE n 1.085 0.0150 0.944 0.0170 +WVP CBH H9 SINGLE n 1.085 0.0150 0.943 0.0175 +WVP CBI H10 SINGLE n 1.085 0.0150 0.942 0.0169 +WVP CAQ H11 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CAP H12 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CBC H13 SINGLE n 1.044 0.0220 0.947 0.0200 +WVP CAL H14 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CAK H15 SINGLE n 1.085 0.0150 0.943 0.0139 +WVP CBJ H16 SINGLE n 1.085 0.0150 0.942 0.0169 +WVP CBK H17 SINGLE n 1.085 0.0150 0.943 0.0175 +WVP CBL H18 SINGLE n 1.085 0.0150 0.944 0.0170 +WVP CBM H19 SINGLE n 1.085 0.0150 0.943 0.0175 +WVP CBN H20 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WVP CAE CAF CAG 107.995 3.00 +WVP CAE CAF H1 126.598 1.50 +WVP CAG CAF H1 125.406 1.50 +WVP CAF CAG CAH 108.413 3.00 +WVP CAF CAG H2 126.258 1.50 +WVP CAH CAG H2 125.330 3.00 +WVP NAI CAH CAG 108.406 1.50 +WVP NAI CAH CAA 122.611 3.00 +WVP CAG CAH CAA 128.983 3.00 +WVP CAE NAI CAH 106.135 1.50 +WVP CAD CAE NAI 122.201 3.00 +WVP CAD CAE CAF 128.749 3.00 +WVP NAI CAE CAF 109.051 2.03 +WVP CAW CAD CBB 117.915 3.00 +WVP CAW CAD CAE 124.170 3.00 +WVP CBB CAD CAE 117.915 3.00 +WVP CBD CBB CAD 177.794 1.50 +WVP CBB CBD H3 170.851 3.00 +WVP CAV CAW NAX 109.051 2.03 +WVP CAV CAW CAD 128.749 3.00 +WVP NAX CAW CAD 122.201 3.00 +WVP CAT NAX CAW 106.135 1.50 +WVP CAU CAV CAW 107.995 3.00 +WVP CAU CAV H4 125.406 1.50 +WVP CAW CAV H4 126.598 1.50 +WVP CAT CAU CAV 108.413 3.00 +WVP CAT CAU H5 125.330 3.00 +WVP CAV CAU H5 126.258 1.50 +WVP CAU CAT CAC 128.983 3.00 +WVP CAU CAT NAX 108.406 1.50 +WVP CAC CAT NAX 122.611 3.00 +WVP CAZ CAC CAT 116.754 3.00 +WVP CAZ CAC CAR 116.754 3.00 +WVP CAT CAC CAR 126.493 3.00 +WVP CBE CAZ CBI 118.500 1.50 +WVP CBE CAZ CAC 120.750 1.50 +WVP CBI CAZ CAC 120.750 1.50 +WVP CBF CBE CAZ 120.559 1.50 +WVP CBF CBE H6 119.724 1.50 +WVP CAZ CBE H6 119.717 1.50 +WVP CBG CBF CBE 120.230 1.50 +WVP CBG CBF H7 119.940 1.50 +WVP CBE CBF H7 119.830 1.50 +WVP CBF CBG CBH 119.922 1.50 +WVP CBF CBG H8 120.039 1.50 +WVP CBH CBG H8 120.039 1.50 +WVP CBG CBH CBI 120.230 1.50 +WVP CBG CBH H9 119.940 1.50 +WVP CBI CBH H9 119.830 1.50 +WVP CBH CBI CAZ 120.559 1.50 +WVP CBH CBI H10 119.724 1.50 +WVP CAZ CBI H10 119.717 1.50 +WVP CAC CAR CAQ 128.983 3.00 +WVP CAC CAR NAS 122.611 3.00 +WVP CAQ CAR NAS 108.406 1.50 +WVP CAR NAS CAO 106.135 1.50 +WVP CAR CAQ CAP 108.413 3.00 +WVP CAR CAQ H11 125.330 3.00 +WVP CAP CAQ H11 126.258 1.50 +WVP CAQ CAP CAO 107.995 3.00 +WVP CAQ CAP H12 125.406 1.50 +WVP CAO CAP H12 126.598 1.50 +WVP CAP CAO NAS 109.051 2.03 +WVP CAP CAO CAB 128.749 3.00 +WVP NAS CAO CAB 122.201 3.00 +WVP CAO CAB CBA 117.915 3.00 +WVP CAO CAB CAM 124.170 3.00 +WVP CBA CAB CAM 117.915 3.00 +WVP CAB CBA CBC 177.794 1.50 +WVP CBA CBC H13 170.851 3.00 +WVP CAB CAM NAN 122.201 3.00 +WVP CAB CAM CAL 128.749 3.00 +WVP NAN CAM CAL 109.051 2.03 +WVP CAM NAN CAJ 106.135 1.50 +WVP CAM CAL CAK 107.995 3.00 +WVP CAM CAL H14 126.598 1.50 +WVP CAK CAL H14 125.406 1.50 +WVP CAJ CAK CAL 108.413 3.00 +WVP CAJ CAK H15 125.330 3.00 +WVP CAL CAK H15 126.258 1.50 +WVP NAN CAJ CAA 122.611 3.00 +WVP NAN CAJ CAK 108.406 1.50 +WVP CAA CAJ CAK 128.983 3.00 +WVP CAH CAA CAJ 126.493 3.00 +WVP CAH CAA CAY 116.754 3.00 +WVP CAJ CAA CAY 116.754 3.00 +WVP CAA CAY CBN 120.750 1.50 +WVP CAA CAY CBJ 120.750 1.50 +WVP CBN CAY CBJ 118.500 1.50 +WVP CAY CBJ CBK 120.559 1.50 +WVP CAY CBJ H16 119.717 1.50 +WVP CBK CBJ H16 119.724 1.50 +WVP CBJ CBK CBL 120.230 1.50 +WVP CBJ CBK H17 119.830 1.50 +WVP CBL CBK H17 119.940 1.50 +WVP CBM CBL CBK 119.922 1.50 +WVP CBM CBL H18 120.039 1.50 +WVP CBK CBL H18 120.039 1.50 +WVP CBN CBM CBL 120.230 1.50 +WVP CBN CBM H19 119.830 1.50 +WVP CBL CBM H19 119.940 1.50 +WVP CAY CBN CBM 120.559 1.50 +WVP CAY CBN H20 119.717 1.50 +WVP CBM CBN H20 119.724 1.50 +WVP NAN FE NAI 90.0 5.0 +WVP NAN FE NAS 90.0 5.0 +WVP NAN FE NAX 180.0 5.0 +WVP NAI FE NAS 180.0 5.0 +WVP NAI FE NAX 90.0 5.0 +WVP NAS FE NAX 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WVP const_133 CAE CAF CAG CAH 0.000 0.0 1 +WVP const_136 H1 CAF CAG H2 0.000 0.0 1 +WVP const_sp2_sp2_1 NAI CAE CAF CAG 0.000 0.0 1 +WVP const_sp2_sp2_4 CAD CAE CAF H1 0.000 0.0 1 +WVP const_43 CAT CAU CAV CAW 0.000 0.0 1 +WVP const_46 H5 CAU CAV H4 0.000 0.0 1 +WVP const_47 NAX CAT CAU CAV 0.000 0.0 1 +WVP const_50 CAC CAT CAU H5 0.000 0.0 1 +WVP sp2_sp2_101 CAZ CAC CAT CAU 180.000 5.0 2 +WVP sp2_sp2_104 CAR CAC CAT NAX 180.000 5.0 2 +WVP sp2_sp2_97 CAT CAC CAZ CBE 180.000 5.0 2 +WVP sp2_sp2_100 CAR CAC CAZ CBI 180.000 5.0 2 +WVP sp2_sp2_105 CAZ CAC CAR CAQ 180.000 5.0 2 +WVP sp2_sp2_108 CAT CAC CAR NAS 180.000 5.0 2 +WVP const_73 CBI CAZ CBE CBF 0.000 0.0 1 +WVP const_76 CAC CAZ CBE H6 0.000 0.0 1 +WVP const_93 CBE CAZ CBI CBH 0.000 0.0 1 +WVP const_96 CAC CAZ CBI H10 0.000 0.0 1 +WVP const_77 CAZ CBE CBF CBG 0.000 0.0 1 +WVP const_80 H6 CBE CBF H7 0.000 0.0 1 +WVP const_81 CBE CBF CBG CBH 0.000 0.0 1 +WVP const_84 H7 CBF CBG H8 0.000 0.0 1 +WVP const_85 CBF CBG CBH CBI 0.000 0.0 1 +WVP const_88 H8 CBG CBH H9 0.000 0.0 1 +WVP const_89 CBG CBH CBI CAZ 0.000 0.0 1 +WVP const_92 H9 CBH CBI H10 0.000 0.0 1 +WVP const_sp2_sp2_9 CAF CAG CAH NAI 0.000 0.0 1 +WVP const_12 H2 CAG CAH CAA 0.000 0.0 1 +WVP const_109 CAQ CAR NAS CAO 0.000 0.0 1 +WVP const_25 CAP CAQ CAR NAS 0.000 0.0 1 +WVP const_28 H11 CAQ CAR CAC 0.000 0.0 1 +WVP const_37 CAP CAO NAS CAR 0.000 0.0 1 +WVP const_29 CAO CAP CAQ CAR 0.000 0.0 1 +WVP const_32 H12 CAP CAQ H11 0.000 0.0 1 +WVP const_33 NAS CAO CAP CAQ 0.000 0.0 1 +WVP const_36 CAB CAO CAP H12 0.000 0.0 1 +WVP sp2_sp2_117 CAM CAB CAO CAP 180.000 5.0 2 +WVP sp2_sp2_120 CBA CAB CAO NAS 180.000 5.0 2 +WVP other_tor_4 CBC CBA CAB CAO 90.000 20.0 1 +WVP sp2_sp2_125 CAO CAB CAM CAL 180.000 5.0 2 +WVP sp2_sp2_128 CBA CAB CAM NAN 180.000 5.0 2 +WVP other_tor_6 CAB CBA CBC H13 180.000 20.0 1 +WVP const_13 CAL CAM NAN CAJ 0.000 0.0 1 +WVP const_129 CAK CAL CAM NAN 0.000 0.0 1 +WVP const_132 H14 CAL CAM CAB 0.000 0.0 1 +WVP const_15 CAK CAJ NAN CAM 0.000 0.0 1 +WVP const_sp2_sp2_7 CAG CAH NAI CAE 0.000 0.0 1 +WVP sp2_sp2_137 CAJ CAA CAH CAG 180.000 5.0 2 +WVP sp2_sp2_140 CAY CAA CAH NAI 180.000 5.0 2 +WVP const_21 CAJ CAK CAL CAM 0.000 0.0 1 +WVP const_24 H15 CAK CAL H14 0.000 0.0 1 +WVP const_17 NAN CAJ CAK CAL 0.000 0.0 1 +WVP const_20 CAA CAJ CAK H15 0.000 0.0 1 +WVP sp2_sp2_141 CAH CAA CAJ CAK 180.000 5.0 2 +WVP sp2_sp2_144 CAY CAA CAJ NAN 180.000 5.0 2 +WVP sp2_sp2_145 CAH CAA CAY CBN 180.000 5.0 2 +WVP sp2_sp2_148 CAJ CAA CAY CBJ 180.000 5.0 2 +WVP const_149 CBN CAY CBJ CBK 0.000 0.0 1 +WVP const_152 CAA CAY CBJ H16 0.000 0.0 1 +WVP const_53 CBJ CAY CBN CBM 0.000 0.0 1 +WVP const_56 CAA CAY CBN H20 0.000 0.0 1 +WVP const_69 CAY CBJ CBK CBL 0.000 0.0 1 +WVP const_72 H16 CBJ CBK H17 0.000 0.0 1 +WVP const_65 CBJ CBK CBL CBM 0.000 0.0 1 +WVP const_68 H17 CBK CBL H18 0.000 0.0 1 +WVP const_61 CBK CBL CBM CBN 0.000 0.0 1 +WVP const_64 H18 CBL CBM H19 0.000 0.0 1 +WVP const_57 CBL CBM CBN CAY 0.000 0.0 1 +WVP const_60 H19 CBM CBN H20 0.000 0.0 1 +WVP const_sp2_sp2_5 CAF CAE NAI CAH 0.000 0.0 1 +WVP sp2_sp2_121 CAW CAD CAE CAF 180.000 5.0 2 +WVP sp2_sp2_124 CBB CAD CAE NAI 180.000 5.0 2 +WVP other_tor_2 CBD CBB CAD CAW 90.000 20.0 1 +WVP sp2_sp2_113 CAE CAD CAW CAV 180.000 5.0 2 +WVP sp2_sp2_116 CBB CAD CAW NAX 180.000 5.0 2 +WVP other_tor_1 CAD CBB CBD H3 180.000 20.0 1 +WVP const_39 CAU CAV CAW NAX 0.000 0.0 1 +WVP const_42 H4 CAV CAW CAD 0.000 0.0 1 +WVP const_111 CAV CAW NAX CAT 0.000 0.0 1 +WVP const_51 CAU CAT NAX CAW 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WVP plan-1 CAA 0.020 +WVP plan-1 CAD 0.020 +WVP plan-1 CAE 0.020 +WVP plan-1 CAF 0.020 +WVP plan-1 CAG 0.020 +WVP plan-1 CAH 0.020 +WVP plan-1 H1 0.020 +WVP plan-1 H2 0.020 +WVP plan-1 NAI 0.020 +WVP plan-2 CAC 0.020 +WVP plan-2 CAD 0.020 +WVP plan-2 CAT 0.020 +WVP plan-2 CAU 0.020 +WVP plan-2 CAV 0.020 +WVP plan-2 CAW 0.020 +WVP plan-2 H4 0.020 +WVP plan-2 H5 0.020 +WVP plan-2 NAX 0.020 +WVP plan-3 CAC 0.020 +WVP plan-3 CAZ 0.020 +WVP plan-3 CBE 0.020 +WVP plan-3 CBF 0.020 +WVP plan-3 CBG 0.020 +WVP plan-3 CBH 0.020 +WVP plan-3 CBI 0.020 +WVP plan-3 H10 0.020 +WVP plan-3 H6 0.020 +WVP plan-3 H7 0.020 +WVP plan-3 H8 0.020 +WVP plan-3 H9 0.020 +WVP plan-4 CAB 0.020 +WVP plan-4 CAC 0.020 +WVP plan-4 CAO 0.020 +WVP plan-4 CAP 0.020 +WVP plan-4 CAQ 0.020 +WVP plan-4 CAR 0.020 +WVP plan-4 H11 0.020 +WVP plan-4 H12 0.020 +WVP plan-4 NAS 0.020 +WVP plan-5 CAA 0.020 +WVP plan-5 CAB 0.020 +WVP plan-5 CAJ 0.020 +WVP plan-5 CAK 0.020 +WVP plan-5 CAL 0.020 +WVP plan-5 CAM 0.020 +WVP plan-5 H14 0.020 +WVP plan-5 H15 0.020 +WVP plan-5 NAN 0.020 +WVP plan-6 CAA 0.020 +WVP plan-6 CAY 0.020 +WVP plan-6 CBJ 0.020 +WVP plan-6 CBK 0.020 +WVP plan-6 CBL 0.020 +WVP plan-6 CBM 0.020 +WVP plan-6 CBN 0.020 +WVP plan-6 H16 0.020 +WVP plan-6 H17 0.020 +WVP plan-6 H18 0.020 +WVP plan-6 H19 0.020 +WVP plan-6 H20 0.020 +WVP plan-7 CAD 0.020 +WVP plan-7 CAE 0.020 +WVP plan-7 CAW 0.020 +WVP plan-7 CBB 0.020 +WVP plan-8 CAC 0.020 +WVP plan-8 CAR 0.020 +WVP plan-8 CAT 0.020 +WVP plan-8 CAZ 0.020 +WVP plan-9 CAB 0.020 +WVP plan-9 CAM 0.020 +WVP plan-9 CAO 0.020 +WVP plan-9 CBA 0.020 +WVP plan-10 CAA 0.020 +WVP plan-10 CAH 0.020 +WVP plan-10 CAJ 0.020 +WVP plan-10 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WVP ring-1 CAF YES +WVP ring-1 CAG YES +WVP ring-1 CAH YES +WVP ring-1 NAI YES +WVP ring-1 CAE YES +WVP ring-2 CAW YES +WVP ring-2 NAX YES +WVP ring-2 CAV YES +WVP ring-2 CAU YES +WVP ring-2 CAT YES +WVP ring-3 CAZ YES +WVP ring-3 CBE YES +WVP ring-3 CBF YES +WVP ring-3 CBG YES +WVP ring-3 CBH YES +WVP ring-3 CBI YES +WVP ring-4 CAR YES +WVP ring-4 NAS YES +WVP ring-4 CAQ YES +WVP ring-4 CAP YES +WVP ring-4 CAO YES +WVP ring-5 CAM YES +WVP ring-5 NAN YES +WVP ring-5 CAL YES +WVP ring-5 CAK YES +WVP ring-5 CAJ YES +WVP ring-6 CAY YES +WVP ring-6 CBJ YES +WVP ring-6 CBK YES +WVP ring-6 CBL YES +WVP ring-6 CBM YES +WVP ring-6 CBN YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WVP acedrg 290 "dictionary generator" +WVP acedrg_database 12 "data source" +WVP rdkit 2019.09.1 "Chemoinformatics tool" +WVP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WVP servalcat 0.4.62 'optimization tool' diff --git a/w/WXP.cif b/w/WXP.cif new file mode 100644 index 0000000000..e6ec5baf7d --- /dev/null +++ b/w/WXP.cif @@ -0,0 +1,637 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WXP WXP "5,10,15-Triphenylporphyrin cpntaining FE" NON-POLYMER 66 42 . + +data_comp_WXP + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WXP FE FE FE FE 2.00 25.249 3.381 8.615 +WXP CBL CBL C CR16 0 30.195 3.107 5.694 +WXP CBM CBM C CR16 0 31.524 2.973 5.328 +WXP CBN CBN C CR16 0 32.473 2.656 6.273 +WXP CBO CBO C CR16 0 32.099 2.472 7.584 +WXP CBP CBP C CR16 0 30.772 2.605 7.955 +WXP CBK CBK C CR6 0 29.803 2.927 7.014 +WXP CAC CAC C C 0 28.365 3.069 7.416 +WXP CAT CAT C CR5 0 27.972 4.341 7.878 +WXP CAU CAU C CR15 0 28.385 5.588 7.444 +WXP CAV CAV C CR15 0 27.741 6.514 8.177 +WXP CAW CAW C CR5 0 26.923 5.852 9.075 +WXP NAX NAX N NRD5 -1 27.061 4.507 8.883 +WXP CAR CAR C CR5 0 27.542 1.927 7.311 +WXP NAS NAS N NRD5 0 26.175 2.004 7.270 +WXP CAQ CAQ C CR15 0 27.909 0.591 7.245 +WXP CAP CAP C CR15 0 26.785 -0.141 7.157 +WXP CAO CAO C CR5 0 25.705 0.725 7.166 +WXP CAB CAB C C 0 24.330 0.414 7.101 +WXP CAZ CAZ C CR6 0 23.959 -0.783 6.275 +WXP CBA CBA C CR16 0 23.822 -2.032 6.866 +WXP CBB CBB C CR16 0 23.475 -3.138 6.109 +WXP CBC CBC C CR16 0 23.257 -3.009 4.757 +WXP CBD CBD C CR16 0 23.385 -1.777 4.157 +WXP CBE CBE C CR16 0 23.732 -0.667 4.910 +WXP CAM CAM C CR5 0 23.278 1.091 7.766 +WXP NAN NAN N NRD5 -1 23.488 2.185 8.563 +WXP CAL CAL C CR15 0 21.916 0.813 7.763 +WXP CAK CAK C CR15 0 21.309 1.719 8.548 +WXP CAJ CAJ C CR5 0 22.271 2.549 9.048 +WXP CAA CAA C C1 0 22.035 3.661 9.919 +WXP CAH CAH C CR5 0 22.951 4.703 10.268 +WXP NAI NAI N NRD5 0 24.205 4.830 9.762 +WXP CAG CAG C CR15 0 22.710 5.711 11.157 +WXP CAF CAF C CR15 0 23.808 6.484 11.210 +WXP CAE CAE C CR5 0 24.749 5.944 10.342 +WXP CAD CAD C C 0 26.054 6.397 10.041 +WXP CAY CAY C CR6 0 26.565 7.588 10.797 +WXP CBF CBF C CR16 0 27.305 7.430 11.961 +WXP CBG CBG C CR16 0 27.768 8.535 12.657 +WXP CBH CBH C CR16 0 27.494 9.804 12.202 +WXP CBI CBI C CR16 0 26.758 9.976 11.054 +WXP CBJ CBJ C CR16 0 26.292 8.876 10.354 +WXP H1 H1 H H 0 29.551 3.326 5.042 +WXP H2 H2 H H 0 31.779 3.100 4.429 +WXP H3 H3 H H 0 33.378 2.564 6.021 +WXP H4 H4 H H 0 32.749 2.254 8.232 +WXP H5 H5 H H 0 30.524 2.478 8.855 +WXP H6 H6 H H 0 29.010 5.754 6.758 +WXP H7 H7 H H 0 27.831 7.449 8.099 +WXP H8 H8 H H 0 28.791 0.258 7.256 +WXP H9 H9 H H 0 26.736 -1.081 7.096 +WXP H10 H10 H H 0 23.970 -2.129 7.792 +WXP H11 H11 H H 0 23.388 -3.981 6.521 +WXP H12 H12 H H 0 23.021 -3.763 4.242 +WXP H13 H13 H H 0 23.236 -1.687 3.230 +WXP H14 H14 H H 0 23.818 0.173 4.492 +WXP H15 H15 H H 0 21.492 0.113 7.294 +WXP H16 H16 H H 0 20.383 1.761 8.721 +WXP H17 H17 H H 0 21.164 3.729 10.287 +WXP H18 H18 H H 0 21.918 5.851 11.649 +WXP H19 H19 H H 0 23.920 7.255 11.742 +WXP H20 H20 H H 0 27.497 6.564 12.278 +WXP H21 H21 H H 0 28.273 8.415 13.444 +WXP H22 H22 H H 0 27.810 10.555 12.678 +WXP H23 H23 H H 0 26.569 10.845 10.741 +WXP H24 H24 H H 0 25.789 9.001 9.567 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WXP CBL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CBM C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBN C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WXP CBO C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBP C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CBK C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WXP CAC C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WXP CAT C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP CAU C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAV C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAW C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP NAX N[5a](C[5a]C[5a]C)2{2|H<1>} +WXP CAR C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP NAS N[5a](C[5a]C[5a]C)2{2|H<1>} +WXP CAQ C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAP C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAO C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP CAB C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WXP CAZ C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WXP CBA C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CBB C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBC C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WXP CBD C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBE C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CAM C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP NAN N[5a](C[5a]C[5a]C)2{2|H<1>} +WXP CAL C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAK C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAJ C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WXP CAA C(C[5a]C[5a]N[5a])2(H) +WXP CAH C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WXP NAI N[5a](C[5a]C[5a]C)2{2|H<1>} +WXP CAG C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAF C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WXP CAE C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WXP CAD C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WXP CAY C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WXP CBF C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP CBG C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBH C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WXP CBI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WXP CBJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WXP H1 H(C[6a]C[6a]2) +WXP H2 H(C[6a]C[6a]2) +WXP H3 H(C[6a]C[6a]2) +WXP H4 H(C[6a]C[6a]2) +WXP H5 H(C[6a]C[6a]2) +WXP H6 H(C[5a]C[5a]2) +WXP H7 H(C[5a]C[5a]2) +WXP H8 H(C[5a]C[5a]2) +WXP H9 H(C[5a]C[5a]2) +WXP H10 H(C[6a]C[6a]2) +WXP H11 H(C[6a]C[6a]2) +WXP H12 H(C[6a]C[6a]2) +WXP H13 H(C[6a]C[6a]2) +WXP H14 H(C[6a]C[6a]2) +WXP H15 H(C[5a]C[5a]2) +WXP H16 H(C[5a]C[5a]2) +WXP H17 H(CC[5a]2) +WXP H18 H(C[5a]C[5a]2) +WXP H19 H(C[5a]C[5a]2) +WXP H20 H(C[6a]C[6a]2) +WXP H21 H(C[6a]C[6a]2) +WXP H22 H(C[6a]C[6a]2) +WXP H23 H(C[6a]C[6a]2) +WXP H24 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WXP NAS FE SING n 2.04 0.09 2.04 0.09 +WXP NAN FE SING n 2.04 0.09 2.04 0.09 +WXP FE NAX SING n 2.04 0.09 2.04 0.09 +WXP FE NAI SING n 2.04 0.09 2.04 0.09 +WXP CBC CBD DOUBLE y 1.376 0.0151 1.376 0.0151 +WXP CBD CBE SINGLE y 1.385 0.0100 1.385 0.0100 +WXP CBM CBN SINGLE y 1.376 0.0130 1.376 0.0130 +WXP CBL CBM DOUBLE y 1.385 0.0100 1.385 0.0100 +WXP CBB CBC SINGLE y 1.376 0.0130 1.376 0.0130 +WXP CAZ CBE DOUBLE y 1.388 0.0127 1.388 0.0127 +WXP CBN CBO DOUBLE y 1.376 0.0151 1.376 0.0151 +WXP CBL CBK SINGLE y 1.388 0.0127 1.388 0.0127 +WXP CAQ CAP DOUBLE y 1.351 0.0167 1.351 0.0167 +WXP CAP CAO SINGLE y 1.383 0.0200 1.383 0.0200 +WXP CAR CAQ SINGLE y 1.383 0.0200 1.383 0.0200 +WXP CBA CBB DOUBLE y 1.385 0.0100 1.385 0.0100 +WXP CAZ CBA SINGLE y 1.388 0.0127 1.388 0.0127 +WXP CAB CAZ SINGLE n 1.497 0.0112 1.497 0.0112 +WXP CBO CBP SINGLE y 1.385 0.0100 1.385 0.0100 +WXP CBP CBK DOUBLE y 1.388 0.0127 1.388 0.0127 +WXP CBK CAC SINGLE n 1.497 0.0112 1.497 0.0112 +WXP CAO CAB SINGLE n 1.402 0.0200 1.402 0.0200 +WXP NAS CAO DOUBLE y 1.359 0.0200 1.359 0.0200 +WXP CAC CAR DOUBLE n 1.402 0.0200 1.402 0.0200 +WXP CAR NAS SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAB CAM DOUBLE n 1.402 0.0200 1.402 0.0200 +WXP CAC CAT SINGLE n 1.402 0.0200 1.402 0.0200 +WXP CAM CAL SINGLE y 1.383 0.0200 1.383 0.0200 +WXP CAM NAN SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAT CAU DOUBLE y 1.383 0.0200 1.383 0.0200 +WXP CAT NAX SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAL CAK DOUBLE y 1.351 0.0167 1.351 0.0167 +WXP NAN CAJ SINGLE y 1.353 0.0200 1.353 0.0200 +WXP CAU CAV SINGLE y 1.351 0.0167 1.351 0.0167 +WXP CAW NAX SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAK CAJ SINGLE y 1.370 0.0200 1.370 0.0200 +WXP CAJ CAA DOUBLE n 1.434 0.0200 1.434 0.0200 +WXP CAV CAW DOUBLE y 1.383 0.0200 1.383 0.0200 +WXP CAW CAD SINGLE n 1.402 0.0200 1.402 0.0200 +WXP CAH NAI DOUBLE y 1.353 0.0200 1.353 0.0200 +WXP NAI CAE SINGLE y 1.359 0.0200 1.359 0.0200 +WXP CAA CAH SINGLE n 1.434 0.0200 1.434 0.0200 +WXP CBI CBJ DOUBLE y 1.385 0.0100 1.385 0.0100 +WXP CAY CBJ SINGLE y 1.388 0.0127 1.388 0.0127 +WXP CAE CAD DOUBLE n 1.402 0.0200 1.402 0.0200 +WXP CAD CAY SINGLE n 1.497 0.0112 1.497 0.0112 +WXP CAH CAG SINGLE y 1.370 0.0200 1.370 0.0200 +WXP CAF CAE SINGLE y 1.383 0.0200 1.383 0.0200 +WXP CBH CBI SINGLE y 1.376 0.0151 1.376 0.0151 +WXP CAY CBF DOUBLE y 1.388 0.0127 1.388 0.0127 +WXP CAG CAF DOUBLE y 1.351 0.0167 1.351 0.0167 +WXP CBG CBH DOUBLE y 1.376 0.0130 1.376 0.0130 +WXP CBF CBG SINGLE y 1.385 0.0100 1.385 0.0100 +WXP CBL H1 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CBM H2 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBN H3 SINGLE n 1.085 0.0150 0.944 0.0170 +WXP CBO H4 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBP H5 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CAU H6 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAV H7 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAQ H8 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAP H9 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CBA H10 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CBB H11 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBC H12 SINGLE n 1.085 0.0150 0.944 0.0170 +WXP CBD H13 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBE H14 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CAL H15 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAK H16 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAA H17 SINGLE n 1.085 0.0150 0.948 0.0107 +WXP CAG H18 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CAF H19 SINGLE n 1.085 0.0150 0.943 0.0139 +WXP CBF H20 SINGLE n 1.085 0.0150 0.942 0.0169 +WXP CBG H21 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBH H22 SINGLE n 1.085 0.0150 0.944 0.0170 +WXP CBI H23 SINGLE n 1.085 0.0150 0.943 0.0175 +WXP CBJ H24 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WXP CBM CBL CBK 120.559 1.50 +WXP CBM CBL H1 119.724 1.50 +WXP CBK CBL H1 119.717 1.50 +WXP CBN CBM CBL 120.230 1.50 +WXP CBN CBM H2 119.940 1.50 +WXP CBL CBM H2 119.830 1.50 +WXP CBM CBN CBO 119.922 1.50 +WXP CBM CBN H3 120.039 1.50 +WXP CBO CBN H3 120.039 1.50 +WXP CBN CBO CBP 120.230 1.50 +WXP CBN CBO H4 119.940 1.50 +WXP CBP CBO H4 119.830 1.50 +WXP CBO CBP CBK 120.559 1.50 +WXP CBO CBP H5 119.724 1.50 +WXP CBK CBP H5 119.717 1.50 +WXP CBL CBK CBP 118.500 1.50 +WXP CBL CBK CAC 120.750 1.50 +WXP CBP CBK CAC 120.750 1.50 +WXP CBK CAC CAR 116.754 3.00 +WXP CBK CAC CAT 116.754 3.00 +WXP CAR CAC CAT 126.493 3.00 +WXP CAC CAT CAU 128.970 3.00 +WXP CAC CAT NAX 122.598 3.00 +WXP CAU CAT NAX 108.433 1.50 +WXP CAT CAU CAV 108.440 3.00 +WXP CAT CAU H6 125.316 3.00 +WXP CAV CAU H6 126.244 1.50 +WXP CAU CAV CAW 108.440 3.00 +WXP CAU CAV H7 126.244 1.50 +WXP CAW CAV H7 125.316 3.00 +WXP NAX CAW CAV 108.433 1.50 +WXP NAX CAW CAD 122.598 3.00 +WXP CAV CAW CAD 128.970 3.00 +WXP CAT NAX CAW 106.256 1.50 +WXP CAQ CAR CAC 128.970 3.00 +WXP CAQ CAR NAS 108.433 1.50 +WXP CAC CAR NAS 122.598 3.00 +WXP CAO NAS CAR 106.256 1.50 +WXP CAP CAQ CAR 108.440 3.00 +WXP CAP CAQ H8 126.244 1.50 +WXP CAR CAQ H8 125.316 3.00 +WXP CAQ CAP CAO 108.440 3.00 +WXP CAQ CAP H9 126.244 1.50 +WXP CAO CAP H9 125.316 3.00 +WXP CAP CAO CAB 128.970 3.00 +WXP CAP CAO NAS 108.433 1.50 +WXP CAB CAO NAS 122.598 3.00 +WXP CAZ CAB CAO 116.754 3.00 +WXP CAZ CAB CAM 116.754 3.00 +WXP CAO CAB CAM 126.493 3.00 +WXP CBE CAZ CBA 118.500 1.50 +WXP CBE CAZ CAB 120.750 1.50 +WXP CBA CAZ CAB 120.750 1.50 +WXP CBB CBA CAZ 120.559 1.50 +WXP CBB CBA H10 119.724 1.50 +WXP CAZ CBA H10 119.717 1.50 +WXP CBC CBB CBA 120.230 1.50 +WXP CBC CBB H11 119.940 1.50 +WXP CBA CBB H11 119.830 1.50 +WXP CBD CBC CBB 119.922 1.50 +WXP CBD CBC H12 120.039 1.50 +WXP CBB CBC H12 120.039 1.50 +WXP CBC CBD CBE 120.230 1.50 +WXP CBC CBD H13 119.940 1.50 +WXP CBE CBD H13 119.830 1.50 +WXP CBD CBE CAZ 120.559 1.50 +WXP CBD CBE H14 119.724 1.50 +WXP CAZ CBE H14 119.717 1.50 +WXP CAB CAM CAL 128.983 3.00 +WXP CAB CAM NAN 122.611 3.00 +WXP CAL CAM NAN 108.406 1.50 +WXP CAM NAN CAJ 106.135 1.50 +WXP CAM CAL CAK 108.413 3.00 +WXP CAM CAL H15 125.330 3.00 +WXP CAK CAL H15 126.258 1.50 +WXP CAL CAK CAJ 107.995 3.00 +WXP CAL CAK H16 125.406 1.50 +WXP CAJ CAK H16 126.598 1.50 +WXP NAN CAJ CAK 109.051 2.03 +WXP NAN CAJ CAA 122.380 3.00 +WXP CAK CAJ CAA 128.569 3.00 +WXP CAJ CAA CAH 124.237 3.00 +WXP CAJ CAA H17 117.882 3.00 +WXP CAH CAA H17 117.882 3.00 +WXP NAI CAH CAA 122.380 3.00 +WXP NAI CAH CAG 109.051 2.03 +WXP CAA CAH CAG 128.569 3.00 +WXP CAH NAI CAE 106.135 1.50 +WXP CAH CAG CAF 107.995 3.00 +WXP CAH CAG H18 126.598 1.50 +WXP CAF CAG H18 125.406 1.50 +WXP CAE CAF CAG 108.413 3.00 +WXP CAE CAF H19 125.330 3.00 +WXP CAG CAF H19 126.258 1.50 +WXP NAI CAE CAD 122.611 3.00 +WXP NAI CAE CAF 108.406 1.50 +WXP CAD CAE CAF 128.983 3.00 +WXP CAW CAD CAE 126.493 3.00 +WXP CAW CAD CAY 116.754 3.00 +WXP CAE CAD CAY 116.754 3.00 +WXP CBJ CAY CAD 120.750 1.50 +WXP CBJ CAY CBF 118.500 1.50 +WXP CAD CAY CBF 120.750 1.50 +WXP CAY CBF CBG 120.559 1.50 +WXP CAY CBF H20 119.717 1.50 +WXP CBG CBF H20 119.724 1.50 +WXP CBH CBG CBF 120.230 1.50 +WXP CBH CBG H21 119.940 1.50 +WXP CBF CBG H21 119.830 1.50 +WXP CBI CBH CBG 119.922 1.50 +WXP CBI CBH H22 120.039 1.50 +WXP CBG CBH H22 120.039 1.50 +WXP CBJ CBI CBH 120.230 1.50 +WXP CBJ CBI H23 119.830 1.50 +WXP CBH CBI H23 119.940 1.50 +WXP CBI CBJ CAY 120.559 1.50 +WXP CBI CBJ H24 119.724 1.50 +WXP CAY CBJ H24 119.717 1.50 +WXP NAS FE NAN 90.000 6.00 +WXP NAS FE NAI 180.000 6.000 +WXP NAS FE NAX 90.000 6.00 +WXP NAN FE NAI 90.000 6.00 +WXP NAN FE NAX 180.000 6.000 +WXP NAI FE NAX 89.772 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WXP const_95 CBK CBL CBM CBN 0.000 0.0 1 +WXP const_98 H1 CBL CBM H2 0.000 0.0 1 +WXP const_115 CBP CBK CBL CBM 0.000 0.0 1 +WXP const_118 CAC CBK CBL H1 0.000 0.0 1 +WXP const_53 CAV CAW NAX CAT 0.000 0.0 1 +WXP sp2_sp2_157 CAE CAD CAW CAV 180.000 5.0 2 +WXP sp2_sp2_160 CAY CAD CAW NAX 180.000 5.0 2 +WXP const_139 CAQ CAR NAS CAO 0.000 0.0 1 +WXP const_27 CAP CAQ CAR NAS 0.000 0.0 1 +WXP const_30 H8 CAQ CAR CAC 0.000 0.0 1 +WXP const_39 CAP CAO NAS CAR 0.000 0.0 1 +WXP const_31 CAO CAP CAQ CAR 0.000 0.0 1 +WXP const_34 H9 CAP CAQ H8 0.000 0.0 1 +WXP const_35 NAS CAO CAP CAQ 0.000 0.0 1 +WXP const_38 CAB CAO CAP H9 0.000 0.0 1 +WXP sp2_sp2_131 CAZ CAB CAO CAP 180.000 5.0 2 +WXP sp2_sp2_134 CAM CAB CAO NAS 180.000 5.0 2 +WXP sp2_sp2_123 CAO CAB CAZ CBE 180.000 5.0 2 +WXP sp2_sp2_126 CAM CAB CAZ CBA 180.000 5.0 2 +WXP sp2_sp2_141 CAZ CAB CAM CAL 180.000 5.0 2 +WXP sp2_sp2_144 CAO CAB CAM NAN 180.000 5.0 2 +WXP const_119 CBE CAZ CBA CBB 0.000 0.0 1 +WXP const_122 CAB CAZ CBA H10 0.000 0.0 1 +WXP const_75 CBA CAZ CBE CBD 0.000 0.0 1 +WXP const_78 CAB CAZ CBE H14 0.000 0.0 1 +WXP const_91 CAZ CBA CBB CBC 0.000 0.0 1 +WXP const_94 H10 CBA CBB H11 0.000 0.0 1 +WXP const_99 CBL CBM CBN CBO 0.000 0.0 1 +WXP const_102 H2 CBM CBN H3 0.000 0.0 1 +WXP const_87 CBA CBB CBC CBD 0.000 0.0 1 +WXP const_90 H11 CBB CBC H12 0.000 0.0 1 +WXP const_83 CBB CBC CBD CBE 0.000 0.0 1 +WXP const_86 H12 CBC CBD H13 0.000 0.0 1 +WXP const_79 CBC CBD CBE CAZ 0.000 0.0 1 +WXP const_82 H13 CBD CBE H14 0.000 0.0 1 +WXP const_149 CAL CAM NAN CAJ 0.000 0.0 1 +WXP const_13 CAK CAL CAM NAN 0.000 0.0 1 +WXP const_16 H15 CAL CAM CAB 0.000 0.0 1 +WXP const_25 CAK CAJ NAN CAM 0.000 0.0 1 +WXP const_17 CAJ CAK CAL CAM 0.000 0.0 1 +WXP const_20 H16 CAK CAL H15 0.000 0.0 1 +WXP const_21 NAN CAJ CAK CAL 0.000 0.0 1 +WXP const_24 CAA CAJ CAK H16 0.000 0.0 1 +WXP sp2_sp2_153 CAH CAA CAJ CAK 180.000 5.0 2 +WXP sp2_sp2_156 H17 CAA CAJ NAN 180.000 5.0 2 +WXP sp2_sp2_161 CAJ CAA CAH CAG 180.000 5.0 2 +WXP sp2_sp2_164 H17 CAA CAH NAI 180.000 5.0 2 +WXP const_103 CBM CBN CBO CBP 0.000 0.0 1 +WXP const_106 H3 CBN CBO H4 0.000 0.0 1 +WXP const_sp2_sp2_1 CAG CAH NAI CAE 0.000 0.0 1 +WXP const_173 CAF CAG CAH NAI 0.000 0.0 1 +WXP const_176 H18 CAG CAH CAA 0.000 0.0 1 +WXP const_sp2_sp2_3 CAF CAE NAI CAH 0.000 0.0 1 +WXP const_sp2_sp2_9 CAE CAF CAG CAH 0.000 0.0 1 +WXP const_12 H19 CAF CAG H18 0.000 0.0 1 +WXP const_sp2_sp2_5 NAI CAE CAF CAG 0.000 0.0 1 +WXP const_sp2_sp2_8 CAD CAE CAF H19 0.000 0.0 1 +WXP sp2_sp2_165 CAW CAD CAE CAF 180.000 5.0 2 +WXP sp2_sp2_168 CAY CAD CAE NAI 180.000 5.0 2 +WXP sp2_sp2_169 CAW CAD CAY CBJ 180.000 5.0 2 +WXP sp2_sp2_172 CAE CAD CAY CBF 180.000 5.0 2 +WXP const_177 CBJ CAY CBF CBG 0.000 0.0 1 +WXP const_180 CAD CAY CBF H20 0.000 0.0 1 +WXP const_55 CBF CAY CBJ CBI 0.000 0.0 1 +WXP const_58 CAD CAY CBJ H24 0.000 0.0 1 +WXP const_71 CAY CBF CBG CBH 0.000 0.0 1 +WXP const_74 H20 CBF CBG H21 0.000 0.0 1 +WXP const_67 CBF CBG CBH CBI 0.000 0.0 1 +WXP const_70 H21 CBG CBH H22 0.000 0.0 1 +WXP const_63 CBG CBH CBI CBJ 0.000 0.0 1 +WXP const_66 H22 CBH CBI H23 0.000 0.0 1 +WXP const_107 CBN CBO CBP CBK 0.000 0.0 1 +WXP const_110 H4 CBO CBP H5 0.000 0.0 1 +WXP const_59 CBH CBI CBJ CAY 0.000 0.0 1 +WXP const_62 H23 CBI CBJ H24 0.000 0.0 1 +WXP const_111 CBL CBK CBP CBO 0.000 0.0 1 +WXP const_114 CAC CBK CBP H5 0.000 0.0 1 +WXP sp2_sp2_127 CAR CAC CBK CBL 180.000 5.0 2 +WXP sp2_sp2_130 CAT CAC CBK CBP 180.000 5.0 2 +WXP sp2_sp2_135 CBK CAC CAR CAQ 180.000 5.0 2 +WXP sp2_sp2_138 CAT CAC CAR NAS 180.000 5.0 2 +WXP sp2_sp2_145 CBK CAC CAT CAU 180.000 5.0 2 +WXP sp2_sp2_148 CAR CAC CAT NAX 180.000 5.0 2 +WXP const_151 CAU CAT NAX CAW 0.000 0.0 1 +WXP const_41 NAX CAT CAU CAV 0.000 0.0 1 +WXP const_44 CAC CAT CAU H6 0.000 0.0 1 +WXP const_45 CAT CAU CAV CAW 0.000 0.0 1 +WXP const_48 H6 CAU CAV H7 0.000 0.0 1 +WXP const_49 CAU CAV CAW NAX 0.000 0.0 1 +WXP const_52 H7 CAV CAW CAD 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WXP plan-1 CAC 0.020 +WXP plan-1 CBK 0.020 +WXP plan-1 CBL 0.020 +WXP plan-1 CBM 0.020 +WXP plan-1 CBN 0.020 +WXP plan-1 CBO 0.020 +WXP plan-1 CBP 0.020 +WXP plan-1 H1 0.020 +WXP plan-1 H2 0.020 +WXP plan-1 H3 0.020 +WXP plan-1 H4 0.020 +WXP plan-1 H5 0.020 +WXP plan-2 CAC 0.020 +WXP plan-2 CAD 0.020 +WXP plan-2 CAT 0.020 +WXP plan-2 CAU 0.020 +WXP plan-2 CAV 0.020 +WXP plan-2 CAW 0.020 +WXP plan-2 H6 0.020 +WXP plan-2 H7 0.020 +WXP plan-2 NAX 0.020 +WXP plan-3 CAB 0.020 +WXP plan-3 CAC 0.020 +WXP plan-3 CAO 0.020 +WXP plan-3 CAP 0.020 +WXP plan-3 CAQ 0.020 +WXP plan-3 CAR 0.020 +WXP plan-3 H8 0.020 +WXP plan-3 H9 0.020 +WXP plan-3 NAS 0.020 +WXP plan-4 CAB 0.020 +WXP plan-4 CAZ 0.020 +WXP plan-4 CBA 0.020 +WXP plan-4 CBB 0.020 +WXP plan-4 CBC 0.020 +WXP plan-4 CBD 0.020 +WXP plan-4 CBE 0.020 +WXP plan-4 H10 0.020 +WXP plan-4 H11 0.020 +WXP plan-4 H12 0.020 +WXP plan-4 H13 0.020 +WXP plan-4 H14 0.020 +WXP plan-5 CAA 0.020 +WXP plan-5 CAB 0.020 +WXP plan-5 CAJ 0.020 +WXP plan-5 CAK 0.020 +WXP plan-5 CAL 0.020 +WXP plan-5 CAM 0.020 +WXP plan-5 H15 0.020 +WXP plan-5 H16 0.020 +WXP plan-5 NAN 0.020 +WXP plan-6 CAA 0.020 +WXP plan-6 CAD 0.020 +WXP plan-6 CAE 0.020 +WXP plan-6 CAF 0.020 +WXP plan-6 CAG 0.020 +WXP plan-6 CAH 0.020 +WXP plan-6 H18 0.020 +WXP plan-6 H19 0.020 +WXP plan-6 NAI 0.020 +WXP plan-7 CAD 0.020 +WXP plan-7 CAY 0.020 +WXP plan-7 CBF 0.020 +WXP plan-7 CBG 0.020 +WXP plan-7 CBH 0.020 +WXP plan-7 CBI 0.020 +WXP plan-7 CBJ 0.020 +WXP plan-7 H20 0.020 +WXP plan-7 H21 0.020 +WXP plan-7 H22 0.020 +WXP plan-7 H23 0.020 +WXP plan-7 H24 0.020 +WXP plan-8 CAC 0.020 +WXP plan-8 CAR 0.020 +WXP plan-8 CAT 0.020 +WXP plan-8 CBK 0.020 +WXP plan-9 CAB 0.020 +WXP plan-9 CAM 0.020 +WXP plan-9 CAO 0.020 +WXP plan-9 CAZ 0.020 +WXP plan-10 CAA 0.020 +WXP plan-10 CAH 0.020 +WXP plan-10 CAJ 0.020 +WXP plan-10 H17 0.020 +WXP plan-11 CAD 0.020 +WXP plan-11 CAE 0.020 +WXP plan-11 CAW 0.020 +WXP plan-11 CAY 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WXP ring-1 CBL YES +WXP ring-1 CBM YES +WXP ring-1 CBN YES +WXP ring-1 CBO YES +WXP ring-1 CBP YES +WXP ring-1 CBK YES +WXP ring-2 CAT YES +WXP ring-2 CAU YES +WXP ring-2 CAV YES +WXP ring-2 CAW YES +WXP ring-2 NAX YES +WXP ring-3 CAR YES +WXP ring-3 NAS YES +WXP ring-3 CAQ YES +WXP ring-3 CAP YES +WXP ring-3 CAO YES +WXP ring-4 CAZ YES +WXP ring-4 CBA YES +WXP ring-4 CBB YES +WXP ring-4 CBC YES +WXP ring-4 CBD YES +WXP ring-4 CBE YES +WXP ring-5 CAM YES +WXP ring-5 NAN YES +WXP ring-5 CAL YES +WXP ring-5 CAK YES +WXP ring-5 CAJ YES +WXP ring-6 CAH YES +WXP ring-6 NAI YES +WXP ring-6 CAG YES +WXP ring-6 CAF YES +WXP ring-6 CAE YES +WXP ring-7 CAY YES +WXP ring-7 CBF YES +WXP ring-7 CBG YES +WXP ring-7 CBH YES +WXP ring-7 CBI YES +WXP ring-7 CBJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WXP acedrg 289 "dictionary generator" +WXP acedrg_database 12 "data source" +WXP rdkit 2019.09.1 "Chemoinformatics tool" +WXP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WXP servalcat 0.4.62 'optimization tool' diff --git a/w/WYP.cif b/w/WYP.cif new file mode 100644 index 0000000000..ed73c85a12 --- /dev/null +++ b/w/WYP.cif @@ -0,0 +1,566 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WYP WYP "5-Ethynyl-10,20-diphenylporphyrin containing FE" NON-POLYMER 58 38 . + +data_comp_WYP + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WYP FE FE FE FE 2.00 -65.694 -54.956 13.432 +WYP C22 C22 C CSP 0 -63.892 -49.739 11.470 +WYP C21 C21 C CSP 0 -64.120 -50.737 12.065 +WYP C14 C14 C C 0 -64.397 -51.910 12.832 +WYP C8 C8 C CR5 0 -65.665 -51.964 13.537 +WYP C5 C5 C CR15 0 -66.164 -51.083 14.457 +WYP N2 N2 N NRD5 -1 -66.547 -52.970 13.342 +WYP C7 C7 C CR5 0 -67.616 -52.710 14.147 +WYP C6 C6 C CR15 0 -67.371 -51.538 14.841 +WYP C9 C9 C C 0 -68.736 -53.558 14.195 +WYP C23 C23 C CR6 0 -70.075 -52.884 14.184 +WYP C28 C28 C CR16 0 -70.712 -52.551 15.372 +WYP C27 C27 C CR16 0 -71.951 -51.932 15.359 +WYP C26 C26 C CR16 0 -72.567 -51.643 14.163 +WYP C25 C25 C CR16 0 -71.950 -51.970 12.978 +WYP C24 C24 C CR16 0 -70.711 -52.589 12.985 +WYP C4 C4 C CR5 0 -68.714 -54.970 14.232 +WYP N1 N1 N NRD5 0 -67.604 -55.698 13.898 +WYP C1 C1 C CR15 0 -69.724 -55.853 14.584 +WYP C12 C12 C CR5 0 -63.406 -52.975 12.873 +WYP C11 C11 C CR15 0 -62.046 -52.850 12.861 +WYP N3 N3 N NRD5 0 -63.745 -54.288 12.938 +WYP C13 C13 C CR5 0 -62.574 -54.995 12.963 +WYP C10 C10 C CR15 0 -61.521 -54.086 12.915 +WYP C20 C20 C C 0 -62.531 -56.413 13.030 +WYP C29 C29 C CR6 0 -61.169 -57.038 12.939 +WYP C34 C34 C CR16 0 -60.642 -57.416 11.712 +WYP C33 C33 C CR16 0 -59.387 -57.995 11.632 +WYP C32 C32 C CR16 0 -58.647 -58.201 12.773 +WYP C31 C31 C CR16 0 -59.156 -57.832 13.996 +WYP C30 C30 C CR16 0 -60.411 -57.253 14.082 +WYP C17 C17 C CR5 0 -63.618 -57.317 13.182 +WYP C16 C16 C CR15 0 -63.609 -58.707 13.106 +WYP N4 N4 N NRD5 -1 -64.903 -56.915 13.444 +WYP C18 C18 C CR5 0 -65.653 -58.050 13.524 +WYP C15 C15 C CR15 0 -64.861 -59.141 13.318 +WYP C19 C19 C C1 0 -67.060 -58.101 13.790 +WYP C3 C3 C CR5 0 -67.945 -57.004 14.034 +WYP C2 C2 C CR15 0 -69.238 -57.101 14.462 +WYP H1 H1 H H 0 -63.704 -49.029 10.873 +WYP H2 H2 H H 0 -65.746 -50.298 14.772 +WYP H3 H3 H H 0 -67.949 -51.133 15.466 +WYP H4 H4 H H 0 -70.296 -52.745 16.194 +WYP H5 H5 H H 0 -72.372 -51.708 16.172 +WYP H6 H6 H H 0 -73.411 -51.221 14.156 +WYP H7 H7 H H 0 -72.371 -51.772 12.158 +WYP H8 H8 H H 0 -70.295 -52.810 12.169 +WYP H9 H9 H H 0 -70.595 -55.619 14.858 +WYP H10 H10 H H 0 -61.553 -52.047 12.820 +WYP H11 H11 H H 0 -60.602 -54.298 12.920 +WYP H12 H12 H H 0 -61.144 -57.278 10.926 +WYP H13 H13 H H 0 -59.039 -58.247 10.793 +WYP H14 H14 H H 0 -57.791 -58.595 12.717 +WYP H15 H15 H H 0 -58.650 -57.973 14.779 +WYP H16 H16 H H 0 -60.754 -57.003 14.923 +WYP H17 H17 H H 0 -62.857 -59.250 12.936 +WYP H18 H18 H H 0 -65.135 -60.043 13.321 +WYP H19 H19 H H 0 -67.444 -58.967 13.839 +WYP H20 H20 H H 0 -69.716 -57.894 14.639 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WYP C22 C(CC)(H) +WYP C21 C(CC[5a]2)(CH) +WYP C14 C(C[5a]C[5a]N[5a])2(CC) +WYP C8 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WYP C5 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP N2 N[5a](C[5a]C[5a]C)2{2|H<1>} +WYP C7 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WYP C6 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP C9 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WYP C23 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WYP C28 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYP C27 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WYP C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WYP C25 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WYP C24 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYP C4 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WYP N1 N[5a](C[5a]C[5a]C)2{2|H<1>} +WYP C1 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP C12 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +WYP C11 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP N3 N[5a](C[5a]C[5a]C)2{2|H<1>} +WYP C13 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WYP C10 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP C20 C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2) +WYP C29 C[6a](C[6a]C[6a]H)2(CC[5a]2){1|C<3>,2|H<1>} +WYP C34 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYP C33 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WYP C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +WYP C31 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +WYP C30 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +WYP C17 C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>} +WYP C16 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP N4 N[5a](C[5a]C[5a]C)2{2|H<1>} +WYP C18 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WYP C15 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP C19 C(C[5a]C[5a]N[5a])2(H) +WYP C3 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +WYP C2 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +WYP H1 H(CC) +WYP H2 H(C[5a]C[5a]2) +WYP H3 H(C[5a]C[5a]2) +WYP H4 H(C[6a]C[6a]2) +WYP H5 H(C[6a]C[6a]2) +WYP H6 H(C[6a]C[6a]2) +WYP H7 H(C[6a]C[6a]2) +WYP H8 H(C[6a]C[6a]2) +WYP H9 H(C[5a]C[5a]2) +WYP H10 H(C[5a]C[5a]2) +WYP H11 H(C[5a]C[5a]2) +WYP H12 H(C[6a]C[6a]2) +WYP H13 H(C[6a]C[6a]2) +WYP H14 H(C[6a]C[6a]2) +WYP H15 H(C[6a]C[6a]2) +WYP H16 H(C[6a]C[6a]2) +WYP H17 H(C[5a]C[5a]2) +WYP H18 H(C[5a]C[5a]2) +WYP H19 H(CC[5a]2) +WYP H20 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WYP N3 FE SING n 2.04 0.09 2.04 0.09 +WYP N2 FE SING n 2.04 0.09 2.04 0.09 +WYP FE N4 SING n 2.04 0.09 2.04 0.09 +WYP FE N1 SING n 2.04 0.09 2.04 0.09 +WYP C34 C33 DOUBLE y 1.385 0.0100 1.385 0.0100 +WYP C33 C32 SINGLE y 1.376 0.0151 1.376 0.0151 +WYP C29 C34 SINGLE y 1.388 0.0127 1.388 0.0127 +WYP C22 C21 TRIPLE n 1.183 0.0100 1.183 0.0100 +WYP C11 C10 DOUBLE y 1.351 0.0167 1.351 0.0167 +WYP C12 C11 SINGLE y 1.370 0.0200 1.370 0.0200 +WYP C21 C14 SINGLE n 1.427 0.0200 1.427 0.0200 +WYP C13 C10 SINGLE y 1.383 0.0200 1.383 0.0200 +WYP C32 C31 DOUBLE y 1.376 0.0130 1.376 0.0130 +WYP C14 C12 DOUBLE n 1.457 0.0200 1.457 0.0200 +WYP C12 N3 SINGLE y 1.349 0.0200 1.349 0.0200 +WYP C14 C8 SINGLE n 1.457 0.0200 1.457 0.0200 +WYP N3 C13 DOUBLE y 1.359 0.0200 1.359 0.0200 +WYP C13 C20 SINGLE n 1.402 0.0200 1.402 0.0200 +WYP C20 C29 SINGLE n 1.497 0.0112 1.497 0.0112 +WYP C29 C30 DOUBLE y 1.388 0.0127 1.388 0.0127 +WYP C25 C24 DOUBLE y 1.385 0.0100 1.385 0.0100 +WYP C23 C24 SINGLE y 1.388 0.0127 1.388 0.0127 +WYP C20 C17 DOUBLE n 1.402 0.0200 1.402 0.0200 +WYP C8 C5 DOUBLE y 1.370 0.0200 1.370 0.0200 +WYP C8 N2 SINGLE y 1.349 0.0200 1.349 0.0200 +WYP C26 C25 SINGLE y 1.376 0.0130 1.376 0.0130 +WYP C5 C6 SINGLE y 1.351 0.0167 1.351 0.0167 +WYP N2 C7 SINGLE y 1.359 0.0200 1.359 0.0200 +WYP C17 C16 SINGLE y 1.383 0.0200 1.383 0.0200 +WYP C17 N4 SINGLE y 1.359 0.0200 1.359 0.0200 +WYP C16 C15 DOUBLE y 1.351 0.0167 1.351 0.0167 +WYP C7 C6 DOUBLE y 1.383 0.0200 1.383 0.0200 +WYP N4 C18 SINGLE y 1.353 0.0200 1.353 0.0200 +WYP C7 C9 SINGLE n 1.402 0.0200 1.402 0.0200 +WYP C18 C15 SINGLE y 1.370 0.0200 1.370 0.0200 +WYP C18 C19 DOUBLE n 1.434 0.0200 1.434 0.0200 +WYP C4 N1 SINGLE y 1.359 0.0200 1.359 0.0200 +WYP N1 C3 DOUBLE y 1.353 0.0200 1.353 0.0200 +WYP C31 C30 SINGLE y 1.385 0.0100 1.385 0.0100 +WYP C9 C4 DOUBLE n 1.402 0.0200 1.402 0.0200 +WYP C9 C23 SINGLE n 1.497 0.0112 1.497 0.0112 +WYP C19 C3 SINGLE n 1.434 0.0200 1.434 0.0200 +WYP C4 C1 SINGLE y 1.383 0.0200 1.383 0.0200 +WYP C3 C2 SINGLE y 1.370 0.0200 1.370 0.0200 +WYP C23 C28 DOUBLE y 1.388 0.0127 1.388 0.0127 +WYP C1 C2 DOUBLE y 1.351 0.0167 1.351 0.0167 +WYP C27 C26 DOUBLE y 1.376 0.0151 1.376 0.0151 +WYP C28 C27 SINGLE y 1.385 0.0100 1.385 0.0100 +WYP C22 H1 SINGLE n 1.044 0.0220 0.947 0.0200 +WYP C5 H2 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C6 H3 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C28 H4 SINGLE n 1.085 0.0150 0.942 0.0169 +WYP C27 H5 SINGLE n 1.085 0.0150 0.943 0.0175 +WYP C26 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +WYP C25 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +WYP C24 H8 SINGLE n 1.085 0.0150 0.942 0.0169 +WYP C1 H9 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C11 H10 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C10 H11 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C34 H12 SINGLE n 1.085 0.0150 0.942 0.0169 +WYP C33 H13 SINGLE n 1.085 0.0150 0.943 0.0175 +WYP C32 H14 SINGLE n 1.085 0.0150 0.944 0.0170 +WYP C31 H15 SINGLE n 1.085 0.0150 0.943 0.0175 +WYP C30 H16 SINGLE n 1.085 0.0150 0.942 0.0169 +WYP C16 H17 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C15 H18 SINGLE n 1.085 0.0150 0.943 0.0139 +WYP C19 H19 SINGLE n 1.085 0.0150 0.948 0.0107 +WYP C2 H20 SINGLE n 1.085 0.0150 0.943 0.0139 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WYP C21 C22 H1 170.851 3.00 +WYP C22 C21 C14 177.794 1.50 +WYP C21 C14 C12 117.915 3.00 +WYP C21 C14 C8 117.915 3.00 +WYP C12 C14 C8 124.170 3.00 +WYP C14 C8 C5 128.749 3.00 +WYP C14 C8 N2 122.201 3.00 +WYP C5 C8 N2 109.051 2.03 +WYP C8 C5 C6 107.995 3.00 +WYP C8 C5 H2 126.598 1.50 +WYP C6 C5 H2 125.406 1.50 +WYP C8 N2 C7 106.135 1.50 +WYP N2 C7 C6 108.406 1.50 +WYP N2 C7 C9 122.611 3.00 +WYP C6 C7 C9 128.983 3.00 +WYP C5 C6 C7 108.413 3.00 +WYP C5 C6 H3 126.258 1.50 +WYP C7 C6 H3 125.330 3.00 +WYP C7 C9 C4 126.493 3.00 +WYP C7 C9 C23 116.754 3.00 +WYP C4 C9 C23 116.754 3.00 +WYP C24 C23 C9 120.750 1.50 +WYP C24 C23 C28 118.500 1.50 +WYP C9 C23 C28 120.750 1.50 +WYP C23 C28 C27 120.559 1.50 +WYP C23 C28 H4 119.717 1.50 +WYP C27 C28 H4 119.724 1.50 +WYP C26 C27 C28 120.230 1.50 +WYP C26 C27 H5 119.940 1.50 +WYP C28 C27 H5 119.830 1.50 +WYP C25 C26 C27 119.922 1.50 +WYP C25 C26 H6 120.039 1.50 +WYP C27 C26 H6 120.039 1.50 +WYP C24 C25 C26 120.230 1.50 +WYP C24 C25 H7 119.830 1.50 +WYP C26 C25 H7 119.940 1.50 +WYP C25 C24 C23 120.559 1.50 +WYP C25 C24 H8 119.724 1.50 +WYP C23 C24 H8 119.717 1.50 +WYP N1 C4 C9 122.611 3.00 +WYP N1 C4 C1 108.406 1.50 +WYP C9 C4 C1 128.983 3.00 +WYP C4 N1 C3 106.135 1.50 +WYP C4 C1 C2 108.413 3.00 +WYP C4 C1 H9 125.330 3.00 +WYP C2 C1 H9 126.258 1.50 +WYP C11 C12 C14 128.749 3.00 +WYP C11 C12 N3 109.051 2.03 +WYP C14 C12 N3 122.201 3.00 +WYP C10 C11 C12 107.995 3.00 +WYP C10 C11 H10 125.406 1.50 +WYP C12 C11 H10 126.598 1.50 +WYP C12 N3 C13 106.135 1.50 +WYP C10 C13 N3 108.406 1.50 +WYP C10 C13 C20 128.983 3.00 +WYP N3 C13 C20 122.611 3.00 +WYP C11 C10 C13 108.413 3.00 +WYP C11 C10 H11 126.258 1.50 +WYP C13 C10 H11 125.330 3.00 +WYP C13 C20 C29 116.754 3.00 +WYP C13 C20 C17 126.493 3.00 +WYP C29 C20 C17 116.754 3.00 +WYP C34 C29 C20 120.750 1.50 +WYP C34 C29 C30 118.500 1.50 +WYP C20 C29 C30 120.750 1.50 +WYP C33 C34 C29 120.559 1.50 +WYP C33 C34 H12 119.724 1.50 +WYP C29 C34 H12 119.717 1.50 +WYP C34 C33 C32 120.230 1.50 +WYP C34 C33 H13 119.830 1.50 +WYP C32 C33 H13 119.940 1.50 +WYP C33 C32 C31 119.922 1.50 +WYP C33 C32 H14 120.039 1.50 +WYP C31 C32 H14 120.039 1.50 +WYP C32 C31 C30 120.230 1.50 +WYP C32 C31 H15 119.940 1.50 +WYP C30 C31 H15 119.830 1.50 +WYP C29 C30 C31 120.559 1.50 +WYP C29 C30 H16 119.717 1.50 +WYP C31 C30 H16 119.724 1.50 +WYP C20 C17 C16 128.983 3.00 +WYP C20 C17 N4 122.611 3.00 +WYP C16 C17 N4 108.406 1.50 +WYP C17 C16 C15 108.413 3.00 +WYP C17 C16 H17 125.330 3.00 +WYP C15 C16 H17 126.258 1.50 +WYP C17 N4 C18 106.135 1.50 +WYP N4 C18 C15 109.051 2.03 +WYP N4 C18 C19 122.380 3.00 +WYP C15 C18 C19 128.569 3.00 +WYP C16 C15 C18 107.995 3.00 +WYP C16 C15 H18 125.406 1.50 +WYP C18 C15 H18 126.598 1.50 +WYP C18 C19 C3 124.237 3.00 +WYP C18 C19 H19 117.882 3.00 +WYP C3 C19 H19 117.882 3.00 +WYP N1 C3 C19 122.380 3.00 +WYP N1 C3 C2 109.051 2.03 +WYP C19 C3 C2 128.569 3.00 +WYP C3 C2 C1 107.995 3.00 +WYP C3 C2 H20 126.598 1.50 +WYP C1 C2 H20 125.406 1.50 +WYP N4 FE N2 180.0 5.0 +WYP N4 FE N1 90.0 5.0 +WYP N4 FE N3 90.0 5.0 +WYP N2 FE N1 90.0 5.0 +WYP N2 FE N3 90.0 5.0 +WYP N1 FE N3 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WYP other_tor_1 C14 C21 C22 H1 180.000 20.0 1 +WYP const_57 C26 C27 C28 C23 0.000 0.0 1 +WYP const_60 H5 C27 C28 H4 0.000 0.0 1 +WYP const_53 C25 C26 C27 C28 0.000 0.0 1 +WYP const_56 H6 C26 C27 H5 0.000 0.0 1 +WYP const_49 C24 C25 C26 C27 0.000 0.0 1 +WYP const_52 H7 C25 C26 H6 0.000 0.0 1 +WYP const_45 C23 C24 C25 C26 0.000 0.0 1 +WYP const_48 H8 C24 C25 H7 0.000 0.0 1 +WYP const_29 C1 C4 N1 C3 0.000 0.0 1 +WYP const_145 C2 C1 C4 N1 0.000 0.0 1 +WYP const_148 H9 C1 C4 C9 0.000 0.0 1 +WYP const_31 C2 C3 N1 C4 0.000 0.0 1 +WYP const_37 C4 C1 C2 C3 0.000 0.0 1 +WYP const_40 H9 C1 C2 H20 0.000 0.0 1 +WYP const_sp2_sp2_1 C10 C11 C12 N3 0.000 0.0 1 +WYP const_sp2_sp2_4 H10 C11 C12 C14 0.000 0.0 1 +WYP const_99 C11 C12 N3 C13 0.000 0.0 1 +WYP const_sp2_sp2_5 C13 C10 C11 C12 0.000 0.0 1 +WYP const_sp2_sp2_8 H11 C10 C11 H10 0.000 0.0 1 +WYP other_tor_2 C22 C21 C14 C12 90.000 20.0 1 +WYP const_13 C10 C13 N3 C12 0.000 0.0 1 +WYP const_sp2_sp2_9 C11 C10 C13 N3 0.000 0.0 1 +WYP const_12 H11 C10 C13 C20 0.000 0.0 1 +WYP sp2_sp2_105 C10 C13 C20 C29 180.000 5.0 2 +WYP sp2_sp2_108 N3 C13 C20 C17 180.000 5.0 2 +WYP sp2_sp2_109 C13 C20 C29 C34 180.000 5.0 2 +WYP sp2_sp2_112 C17 C20 C29 C30 180.000 5.0 2 +WYP sp2_sp2_117 C16 C17 C20 C13 180.000 5.0 2 +WYP sp2_sp2_120 N4 C17 C20 C29 180.000 5.0 2 +WYP const_61 C30 C29 C34 C33 0.000 0.0 1 +WYP const_64 C20 C29 C34 H12 0.000 0.0 1 +WYP const_113 C34 C29 C30 C31 0.000 0.0 1 +WYP const_116 C20 C29 C30 H16 0.000 0.0 1 +WYP const_65 C32 C33 C34 C29 0.000 0.0 1 +WYP const_68 H13 C33 C34 H12 0.000 0.0 1 +WYP const_69 C31 C32 C33 C34 0.000 0.0 1 +WYP const_72 H14 C32 C33 H13 0.000 0.0 1 +WYP const_73 C30 C31 C32 C33 0.000 0.0 1 +WYP const_76 H15 C31 C32 H14 0.000 0.0 1 +WYP const_77 C29 C30 C31 C32 0.000 0.0 1 +WYP const_80 H16 C30 C31 H15 0.000 0.0 1 +WYP sp2_sp2_95 C11 C12 C14 C8 180.000 5.0 2 +WYP sp2_sp2_98 N3 C12 C14 C21 180.000 5.0 2 +WYP sp2_sp2_101 C12 C14 C8 C5 180.000 5.0 2 +WYP sp2_sp2_104 C21 C14 C8 N2 180.000 5.0 2 +WYP const_15 C15 C16 C17 N4 0.000 0.0 1 +WYP const_18 H17 C16 C17 C20 0.000 0.0 1 +WYP const_123 C16 C17 N4 C18 0.000 0.0 1 +WYP const_19 C18 C15 C16 C17 0.000 0.0 1 +WYP const_22 H18 C15 C16 H17 0.000 0.0 1 +WYP const_27 C15 C18 N4 C17 0.000 0.0 1 +WYP const_23 C16 C15 C18 N4 0.000 0.0 1 +WYP const_26 H18 C15 C18 C19 0.000 0.0 1 +WYP sp2_sp2_129 C15 C18 C19 C3 180.000 5.0 2 +WYP sp2_sp2_132 N4 C18 C19 H19 180.000 5.0 2 +WYP sp2_sp2_141 C18 C19 C3 C2 180.000 5.0 2 +WYP sp2_sp2_144 H19 C19 C3 N1 180.000 5.0 2 +WYP const_33 C1 C2 C3 N1 0.000 0.0 1 +WYP const_36 H20 C2 C3 C19 0.000 0.0 1 +WYP const_81 C6 C5 C8 N2 0.000 0.0 1 +WYP const_84 H2 C5 C8 C14 0.000 0.0 1 +WYP const_121 C5 C8 N2 C7 0.000 0.0 1 +WYP const_85 C8 C5 C6 C7 0.000 0.0 1 +WYP const_88 H2 C5 C6 H3 0.000 0.0 1 +WYP const_93 C6 C7 N2 C8 0.000 0.0 1 +WYP const_89 C5 C6 C7 N2 0.000 0.0 1 +WYP const_92 H3 C6 C7 C9 0.000 0.0 1 +WYP sp2_sp2_125 C6 C7 C9 C4 180.000 5.0 2 +WYP sp2_sp2_128 N2 C7 C9 C23 180.000 5.0 2 +WYP sp2_sp2_133 C1 C4 C9 C7 180.000 5.0 2 +WYP sp2_sp2_136 N1 C4 C9 C23 180.000 5.0 2 +WYP sp2_sp2_137 C24 C23 C9 C7 180.000 5.0 2 +WYP sp2_sp2_140 C28 C23 C9 C4 180.000 5.0 2 +WYP const_149 C24 C23 C28 C27 0.000 0.0 1 +WYP const_152 C9 C23 C28 H4 0.000 0.0 1 +WYP const_41 C28 C23 C24 C25 0.000 0.0 1 +WYP const_44 C9 C23 C24 H8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WYP plan-1 C23 0.020 +WYP plan-1 C24 0.020 +WYP plan-1 C25 0.020 +WYP plan-1 C26 0.020 +WYP plan-1 C27 0.020 +WYP plan-1 C28 0.020 +WYP plan-1 C9 0.020 +WYP plan-1 H4 0.020 +WYP plan-1 H5 0.020 +WYP plan-1 H6 0.020 +WYP plan-1 H7 0.020 +WYP plan-1 H8 0.020 +WYP plan-2 C1 0.020 +WYP plan-2 C19 0.020 +WYP plan-2 C2 0.020 +WYP plan-2 C3 0.020 +WYP plan-2 C4 0.020 +WYP plan-2 C9 0.020 +WYP plan-2 H20 0.020 +WYP plan-2 H9 0.020 +WYP plan-2 N1 0.020 +WYP plan-3 C10 0.020 +WYP plan-3 C11 0.020 +WYP plan-3 C12 0.020 +WYP plan-3 C13 0.020 +WYP plan-3 C14 0.020 +WYP plan-3 C20 0.020 +WYP plan-3 H10 0.020 +WYP plan-3 H11 0.020 +WYP plan-3 N3 0.020 +WYP plan-4 C20 0.020 +WYP plan-4 C29 0.020 +WYP plan-4 C30 0.020 +WYP plan-4 C31 0.020 +WYP plan-4 C32 0.020 +WYP plan-4 C33 0.020 +WYP plan-4 C34 0.020 +WYP plan-4 H12 0.020 +WYP plan-4 H13 0.020 +WYP plan-4 H14 0.020 +WYP plan-4 H15 0.020 +WYP plan-4 H16 0.020 +WYP plan-5 C15 0.020 +WYP plan-5 C16 0.020 +WYP plan-5 C17 0.020 +WYP plan-5 C18 0.020 +WYP plan-5 C19 0.020 +WYP plan-5 C20 0.020 +WYP plan-5 H17 0.020 +WYP plan-5 H18 0.020 +WYP plan-5 N4 0.020 +WYP plan-6 C14 0.020 +WYP plan-6 C5 0.020 +WYP plan-6 C6 0.020 +WYP plan-6 C7 0.020 +WYP plan-6 C8 0.020 +WYP plan-6 C9 0.020 +WYP plan-6 H2 0.020 +WYP plan-6 H3 0.020 +WYP plan-6 N2 0.020 +WYP plan-7 C12 0.020 +WYP plan-7 C14 0.020 +WYP plan-7 C21 0.020 +WYP plan-7 C8 0.020 +WYP plan-8 C23 0.020 +WYP plan-8 C4 0.020 +WYP plan-8 C7 0.020 +WYP plan-8 C9 0.020 +WYP plan-9 C13 0.020 +WYP plan-9 C17 0.020 +WYP plan-9 C20 0.020 +WYP plan-9 C29 0.020 +WYP plan-10 C18 0.020 +WYP plan-10 C19 0.020 +WYP plan-10 C3 0.020 +WYP plan-10 H19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WYP ring-1 C23 YES +WYP ring-1 C28 YES +WYP ring-1 C27 YES +WYP ring-1 C26 YES +WYP ring-1 C25 YES +WYP ring-1 C24 YES +WYP ring-2 C4 YES +WYP ring-2 N1 YES +WYP ring-2 C1 YES +WYP ring-2 C3 YES +WYP ring-2 C2 YES +WYP ring-3 C12 YES +WYP ring-3 C11 YES +WYP ring-3 N3 YES +WYP ring-3 C13 YES +WYP ring-3 C10 YES +WYP ring-4 C29 YES +WYP ring-4 C34 YES +WYP ring-4 C33 YES +WYP ring-4 C32 YES +WYP ring-4 C31 YES +WYP ring-4 C30 YES +WYP ring-5 C17 YES +WYP ring-5 C16 YES +WYP ring-5 N4 YES +WYP ring-5 C18 YES +WYP ring-5 C15 YES +WYP ring-6 C8 YES +WYP ring-6 C5 YES +WYP ring-6 N2 YES +WYP ring-6 C7 YES +WYP ring-6 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WYP acedrg 290 "dictionary generator" +WYP acedrg_database 12 "data source" +WYP rdkit 2019.09.1 "Chemoinformatics tool" +WYP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WYP servalcat 0.4.62 'optimization tool' diff --git a/w/WZN.cif b/w/WZN.cif new file mode 100644 index 0000000000..f2db57f477 --- /dev/null +++ b/w/WZN.cif @@ -0,0 +1,950 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WZN WZN . NON-POLYMER 111 64 . + +data_comp_WZN + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WZN IR07 IR07 IR IR 2.00 -24.725 -15.408 -4.320 +WZN C01 C01 C CR16 0 -25.049 -14.705 -1.343 +WZN C02 C02 C CR16 0 -23.274 -12.607 -1.602 +WZN C03 C03 C CSP -1 -24.295 -14.584 -2.523 +WZN C04 C04 C CR16 0 -24.950 -13.778 -0.340 +WZN C05 C05 C CR16 0 -24.059 -12.734 -0.460 +WZN C06 C06 C CR6 0 -23.387 -13.525 -2.678 +WZN C08 C08 C CR6 0 -22.637 -13.461 -3.967 +WZN C09 C09 C CR66 0 -21.270 -13.380 -6.365 +WZN C11 C11 C CR16 0 -21.629 -12.477 -4.192 +WZN C12 C12 C CR16 0 -20.964 -12.439 -5.372 +WZN C13 C13 C CR66 0 -22.280 -14.335 -6.091 +WZN C15 C15 C CSP -1 -23.434 -16.912 -3.922 +WZN C16 C16 C CR16 0 -22.142 -18.134 -1.798 +WZN C17 C17 C CR16 0 -22.046 -17.080 -3.940 +WZN C18 C18 C CR6 0 -24.198 -17.579 -2.966 +WZN C19 C19 C CR16 0 -23.535 -18.110 -1.845 +WZN C20 C20 C CR16 0 -21.406 -17.642 -2.864 +WZN C21 C21 C CR6 0 -25.661 -17.661 -3.169 +WZN C22 C22 C CR66 0 -28.369 -17.829 -3.577 +WZN C24 C24 C CR16 0 -26.305 -18.923 -3.106 +WZN C25 C25 C CR16 0 -27.644 -19.002 -3.304 +WZN C26 C26 C CR66 0 -27.661 -16.602 -3.643 +WZN C27 C27 C CR16 0 -27.549 -11.913 -6.360 +WZN C28 C28 C CR16 0 -26.053 -12.516 -4.642 +WZN C29 C29 C CR6 0 -26.374 -13.999 -6.373 +WZN C30 C30 C CR16 0 -27.284 -13.123 -6.965 +WZN C31 C31 C CR16 0 -26.929 -11.604 -5.179 +WZN C32 C32 C CR6 0 -26.043 -15.330 -6.960 +WZN C33 C33 C CR6 0 -25.382 -17.836 -7.889 +WZN C35 C35 C CR16 0 -26.046 -15.578 -8.330 +WZN C36 C36 C CR16 0 -25.722 -16.842 -8.781 +WZN C37 C37 C CR16 0 -25.399 -17.507 -6.548 +WZN C38 C38 C CR16 0 -22.584 -15.282 -7.089 +WZN C39 C39 C CR16 0 -21.923 -15.276 -8.282 +WZN C40 C40 C CR16 0 -20.928 -14.329 -8.547 +WZN C41 C41 C CR16 0 -20.607 -13.398 -7.613 +WZN C42 C42 C CR16 0 -28.383 -15.423 -3.916 +WZN C43 C43 C CR16 0 -29.734 -15.466 -4.107 +WZN C44 C44 C CR16 0 -30.430 -16.679 -4.041 +WZN C45 C45 C CR16 0 -29.767 -17.838 -3.787 +WZN C46 C46 C CH2 0 -25.016 -19.232 -8.341 +WZN C48 C48 C C 0 -22.829 -19.876 -7.355 +WZN C49 C49 C CH1 0 -21.330 -20.125 -7.567 +WZN C50 C50 C CH2 0 -21.080 -21.640 -7.725 +WZN C53 C53 C CR6 0 -19.645 -22.053 -7.936 +WZN C54 C54 C C 0 -19.711 -18.502 -6.434 +WZN C56 C56 C CT 0 -18.131 -17.867 -8.280 +WZN C57 C57 C CR16 0 -18.820 -22.397 -6.874 +WZN C58 C58 C CR16 0 -17.512 -22.774 -7.113 +WZN C60 C60 C CR16 0 -17.765 -22.512 -9.350 +WZN C61 C61 C CR16 0 -19.083 -22.124 -9.204 +WZN C63 C63 C CH3 0 -17.628 -16.478 -7.902 +WZN C64 C64 C CH3 0 -17.146 -18.963 -7.877 +WZN C65 C65 C CH3 0 -18.485 -17.952 -9.759 +WZN N10 N10 N NRD6 0 -22.960 -14.363 -4.903 +WZN N14 N14 N NRD6 0 -25.775 -13.710 -5.199 +WZN N23 N23 N NRD6 0 -26.308 -16.535 -3.460 +WZN N34 N34 N NRD6 0 -25.685 -16.285 -6.083 +WZN N47 N47 N NH1 0 -23.574 -19.466 -8.403 +WZN N52 N52 N NH1 0 -20.564 -19.555 -6.464 +WZN N59 N59 N NRD6 0 -16.974 -22.837 -8.330 +WZN O51 O51 O O 0 -23.299 -20.072 -6.222 +WZN O55 O55 O O 0 -19.478 -18.002 -7.667 +WZN O62 O62 O O 0 -19.226 -18.066 -5.405 +WZN H1 H1 H H 0 -25.633 -15.425 -1.218 +WZN H2 H2 H H 0 -22.673 -11.889 -1.646 +WZN H3 H3 H H 0 -25.482 -13.861 0.441 +WZN H4 H4 H H 0 -23.980 -12.103 0.238 +WZN H5 H5 H H 0 -21.425 -11.850 -3.524 +WZN H6 H6 H H 0 -20.293 -11.794 -5.525 +WZN H7 H7 H H 0 -21.701 -18.507 -1.052 +WZN H8 H8 H H 0 -21.546 -16.790 -4.680 +WZN H9 H9 H H 0 -24.023 -18.482 -1.136 +WZN H10 H10 H H 0 -20.459 -17.703 -2.853 +WZN H11 H11 H H 0 -25.802 -19.697 -2.917 +WZN H12 H12 H H 0 -28.092 -19.830 -3.250 +WZN H13 H13 H H 0 -28.154 -11.307 -6.755 +WZN H14 H14 H H 0 -25.633 -12.302 -3.828 +WZN H15 H15 H H 0 -27.704 -13.345 -7.780 +WZN H16 H16 H H 0 -27.096 -10.784 -4.745 +WZN H17 H17 H H 0 -26.282 -14.900 -8.944 +WZN H18 H18 H H 0 -25.732 -17.023 -9.707 +WZN H19 H19 H H 0 -25.159 -18.175 -5.926 +WZN H20 H20 H H 0 -23.232 -15.921 -6.928 +WZN H21 H21 H H 0 -22.141 -15.920 -8.938 +WZN H22 H22 H H 0 -20.480 -14.337 -9.378 +WZN H23 H23 H H 0 -19.935 -12.765 -7.796 +WZN H24 H24 H H 0 -27.934 -14.604 -3.957 +WZN H25 H25 H H 0 -30.203 -14.667 -4.287 +WZN H26 H26 H H 0 -31.364 -16.692 -4.177 +WZN H27 H27 H H 0 -30.243 -18.648 -3.740 +WZN H28 H28 H H 0 -25.422 -19.884 -7.729 +WZN H29 H29 H H 0 -25.397 -19.389 -9.232 +WZN H30 H30 H H 0 -21.066 -19.693 -8.416 +WZN H31 H31 H H 0 -21.422 -22.092 -6.926 +WZN H32 H32 H H 0 -21.612 -21.961 -8.481 +WZN H33 H33 H H 0 -19.149 -22.368 -5.994 +WZN H34 H34 H H 0 -16.969 -23.000 -6.376 +WZN H35 H35 H H 0 -17.403 -22.550 -10.220 +WZN H36 H36 H H 0 -19.598 -21.904 -9.959 +WZN H37 H37 H H 0 -18.306 -15.813 -8.115 +WZN H38 H38 H H 0 -16.812 -16.274 -8.394 +WZN H39 H39 H H 0 -17.443 -16.444 -6.947 +WZN H40 H40 H H 0 -16.909 -18.868 -6.937 +WZN H41 H41 H H 0 -16.338 -18.898 -8.417 +WZN H42 H42 H H 0 -17.554 -19.835 -8.012 +WZN H43 H43 H H 0 -18.872 -18.824 -9.954 +WZN H44 H44 H H 0 -17.685 -17.827 -10.301 +WZN H45 H45 H H 0 -19.135 -17.263 -9.983 +WZN H46 H46 H H 0 -23.203 -19.327 -9.198 +WZN H47 H47 H H 0 -20.705 -19.931 -5.685 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WZN C01 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +WZN C02 C[6](C[6]C[6a]C[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +WZN C03 C[6](C[6]C[6a]C[6])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +WZN C04 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +WZN C05 C[6](C[6]C[6]H)2(H){1|C<2>,1|C<3>,1|H<1>} +WZN C06 C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)(C[6]C[6]){3|C<3>,3|H<1>} +WZN C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]2){2|H<1>,4|C<3>} +WZN C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +WZN C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[6])(H){1|C<2>,3|C<3>} +WZN C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +WZN C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +WZN C15 C[6](C[6]C[6a]C[6])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +WZN C16 C[6](C[6]C[6]H)2(H){1|C<2>,1|C<3>,1|H<1>} +WZN C17 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +WZN C18 C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)(C[6]C[6]){3|C<3>,3|H<1>} +WZN C19 C[6](C[6]C[6a]C[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +WZN C20 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +WZN C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]2){2|H<1>,4|C<3>} +WZN C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +WZN C24 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[6])(H){1|C<2>,3|C<3>} +WZN C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +WZN C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +WZN C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +WZN C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +WZN C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +WZN C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +WZN C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +WZN C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +WZN C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +WZN C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +WZN C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +WZN C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +WZN C38 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +WZN C39 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +WZN C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WZN C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +WZN C42 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +WZN C43 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +WZN C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +WZN C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +WZN C46 C(C[6a]C[6a]2)(NCH)(H)2 +WZN C48 C(CCHN)(NCH)(O) +WZN C49 C(CC[6a]HH)(CNO)(NCH)(H) +WZN C50 C(C[6a]C[6a]2)(CCHN)(H)2 +WZN C53 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +WZN C54 C(NCH)(OC)(O) +WZN C56 C(CH3)3(OC) +WZN C57 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +WZN C58 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +WZN C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +WZN C61 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +WZN C63 C(CCCO)(H)3 +WZN C64 C(CCCO)(H)3 +WZN C65 C(CCCO)(H)3 +WZN N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6]){1|C<2>,2|H<1>,4|C<3>} +WZN N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +WZN N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6]){1|C<2>,2|H<1>,4|C<3>} +WZN N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +WZN N47 N(CC[6a]HH)(CCO)(H) +WZN N52 N(CCCH)(COO)(H) +WZN N59 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +WZN O51 O(CCN) +WZN O55 O(CC3)(CNO) +WZN O62 O(CNO) +WZN H1 H(C[6]C[6]2) +WZN H2 H(C[6]C[6]2) +WZN H3 H(C[6]C[6]2) +WZN H4 H(C[6]C[6]2) +WZN H5 H(C[6a]C[6a]2) +WZN H6 H(C[6a]C[6a,6a]C[6a]) +WZN H7 H(C[6]C[6]2) +WZN H8 H(C[6]C[6]2) +WZN H9 H(C[6]C[6]2) +WZN H10 H(C[6]C[6]2) +WZN H11 H(C[6a]C[6a]2) +WZN H12 H(C[6a]C[6a,6a]C[6a]) +WZN H13 H(C[6a]C[6a]2) +WZN H14 H(C[6a]C[6a]N[6a]) +WZN H15 H(C[6a]C[6a]2) +WZN H16 H(C[6a]C[6a]2) +WZN H17 H(C[6a]C[6a]2) +WZN H18 H(C[6a]C[6a]2) +WZN H19 H(C[6a]C[6a]N[6a]) +WZN H20 H(C[6a]C[6a,6a]C[6a]) +WZN H21 H(C[6a]C[6a]2) +WZN H22 H(C[6a]C[6a]2) +WZN H23 H(C[6a]C[6a,6a]C[6a]) +WZN H24 H(C[6a]C[6a,6a]C[6a]) +WZN H25 H(C[6a]C[6a]2) +WZN H26 H(C[6a]C[6a]2) +WZN H27 H(C[6a]C[6a,6a]C[6a]) +WZN H28 H(CC[6a]HN) +WZN H29 H(CC[6a]HN) +WZN H30 H(CCCN) +WZN H31 H(CC[6a]CH) +WZN H32 H(CC[6a]CH) +WZN H33 H(C[6a]C[6a]2) +WZN H34 H(C[6a]C[6a]N[6a]) +WZN H35 H(C[6a]C[6a]N[6a]) +WZN H36 H(C[6a]C[6a]2) +WZN H37 H(CCHH) +WZN H38 H(CCHH) +WZN H39 H(CCHH) +WZN H40 H(CCHH) +WZN H41 H(CCHH) +WZN H42 H(CCHH) +WZN H43 H(CCHH) +WZN H44 H(CCHH) +WZN H45 H(CCHH) +WZN H46 H(NCC) +WZN H47 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WZN N34 IR07 SING n 2.15 0.03 2.15 0.03 +WZN N14 IR07 SING n 2.15 0.03 2.15 0.03 +WZN N10 IR07 SING n 2.04 0.03 2.04 0.03 +WZN IR07 N23 SING n 2.04 0.03 2.04 0.03 +WZN IR07 C15 SING n 2.01 0.02 2.01 0.02 +WZN IR07 C03 SING n 2.01 0.02 2.01 0.02 +WZN C60 C61 DOUBLE y 1.382 0.0100 1.382 0.0100 +WZN C60 N59 SINGLE y 1.332 0.0156 1.332 0.0156 +WZN C56 C65 SINGLE n 1.512 0.0126 1.512 0.0126 +WZN C35 C36 DOUBLE y 1.382 0.0100 1.382 0.0100 +WZN C33 C36 SINGLE y 1.379 0.0157 1.379 0.0157 +WZN C53 C61 SINGLE y 1.387 0.0100 1.387 0.0100 +WZN C39 C40 DOUBLE y 1.401 0.0145 1.401 0.0145 +WZN C40 C41 SINGLE y 1.360 0.0112 1.360 0.0112 +WZN C32 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +WZN C38 C39 SINGLE y 1.364 0.0110 1.364 0.0110 +WZN C46 N47 SINGLE n 1.457 0.0115 1.457 0.0115 +WZN C48 N47 SINGLE n 1.334 0.0140 1.334 0.0140 +WZN C33 C46 SINGLE n 1.510 0.0100 1.510 0.0100 +WZN C56 C64 SINGLE n 1.512 0.0126 1.512 0.0126 +WZN C58 N59 DOUBLE y 1.332 0.0156 1.332 0.0156 +WZN C33 C37 DOUBLE y 1.377 0.0187 1.377 0.0187 +WZN C56 O55 SINGLE n 1.477 0.0106 1.477 0.0106 +WZN C56 C63 SINGLE n 1.512 0.0126 1.512 0.0126 +WZN C09 C41 DOUBLE y 1.414 0.0112 1.414 0.0112 +WZN C54 O55 SINGLE n 1.341 0.0114 1.341 0.0114 +WZN C50 C53 SINGLE n 1.505 0.0100 1.505 0.0100 +WZN C53 C57 DOUBLE y 1.387 0.0100 1.387 0.0100 +WZN C29 C30 SINGLE y 1.384 0.0155 1.384 0.0155 +WZN C27 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +WZN C48 C49 SINGLE n 1.528 0.0110 1.528 0.0110 +WZN C49 C50 SINGLE n 1.536 0.0156 1.536 0.0156 +WZN C49 N52 SINGLE n 1.452 0.0100 1.452 0.0100 +WZN C48 O51 DOUBLE n 1.235 0.0159 1.235 0.0159 +WZN C13 C38 DOUBLE y 1.410 0.0138 1.410 0.0138 +WZN C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +WZN C32 N34 DOUBLE y 1.345 0.0100 1.345 0.0100 +WZN C57 C58 SINGLE y 1.382 0.0100 1.382 0.0100 +WZN C29 N14 DOUBLE y 1.344 0.0153 1.344 0.0153 +WZN C37 N34 SINGLE y 1.335 0.0100 1.335 0.0100 +WZN C27 C31 SINGLE y 1.373 0.0140 1.373 0.0140 +WZN C09 C13 SINGLE y 1.418 0.0100 1.418 0.0100 +WZN C09 C12 SINGLE y 1.409 0.0100 1.409 0.0100 +WZN C54 N52 SINGLE n 1.345 0.0115 1.345 0.0115 +WZN C54 O62 DOUBLE n 1.217 0.0100 1.217 0.0100 +WZN C13 N10 SINGLE y 1.361 0.0100 1.361 0.0100 +WZN C11 C12 DOUBLE y 1.361 0.0130 1.361 0.0130 +WZN C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 +WZN C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 +WZN C08 N10 DOUBLE y 1.320 0.0139 1.320 0.0139 +WZN C42 C43 DOUBLE y 1.364 0.0110 1.364 0.0110 +WZN C43 C44 SINGLE y 1.401 0.0145 1.401 0.0145 +WZN C26 C42 SINGLE y 1.410 0.0138 1.410 0.0138 +WZN C08 C11 SINGLE y 1.413 0.0135 1.413 0.0135 +WZN C06 C08 SINGLE n 1.479 0.0129 1.479 0.0129 +WZN C44 C45 DOUBLE y 1.360 0.0112 1.360 0.0112 +WZN C26 N23 DOUBLE y 1.361 0.0100 1.361 0.0100 +WZN C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 +WZN C21 N23 SINGLE y 1.320 0.0139 1.320 0.0139 +WZN C15 C17 DOUBLE n 1.375 0.0197 1.375 0.0197 +WZN C17 C20 SINGLE n 1.366 0.0122 1.366 0.0122 +WZN C15 C18 SINGLE n 1.387 0.0175 1.387 0.0175 +WZN C22 C45 SINGLE y 1.414 0.0112 1.414 0.0112 +WZN C22 C25 DOUBLE y 1.409 0.0100 1.409 0.0100 +WZN C18 C21 SINGLE n 1.479 0.0129 1.479 0.0129 +WZN C21 C24 DOUBLE y 1.413 0.0135 1.413 0.0135 +WZN C18 C19 DOUBLE n 1.390 0.0157 1.390 0.0157 +WZN C16 C20 DOUBLE n 1.381 0.0100 1.381 0.0100 +WZN C03 C06 SINGLE n 1.387 0.0175 1.387 0.0175 +WZN C02 C06 DOUBLE n 1.390 0.0157 1.390 0.0157 +WZN C01 C03 DOUBLE n 1.375 0.0197 1.375 0.0197 +WZN C24 C25 SINGLE y 1.361 0.0130 1.361 0.0130 +WZN C16 C19 SINGLE n 1.376 0.0200 1.376 0.0200 +WZN C02 C05 SINGLE n 1.376 0.0200 1.376 0.0200 +WZN C01 C04 SINGLE n 1.366 0.0122 1.366 0.0122 +WZN C04 C05 DOUBLE n 1.371 0.0195 1.371 0.0195 +WZN C01 H1 SINGLE n 1.085 0.0150 0.939 0.0200 +WZN C02 H2 SINGLE n 1.085 0.0150 0.938 0.0101 +WZN C04 H3 SINGLE n 1.085 0.0150 0.949 0.0200 +WZN C05 H4 SINGLE n 1.085 0.0150 0.944 0.0200 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0.0200 +WZN C44 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +WZN C45 H27 SINGLE n 1.085 0.0150 0.941 0.0175 +WZN C46 H28 SINGLE n 1.092 0.0100 0.981 0.0141 +WZN C46 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +WZN C49 H30 SINGLE n 1.092 0.0100 0.991 0.0200 +WZN C50 H31 SINGLE n 1.092 0.0100 0.979 0.0110 +WZN C50 H32 SINGLE n 1.092 0.0100 0.979 0.0110 +WZN C57 H33 SINGLE n 1.085 0.0150 0.940 0.0102 +WZN C58 H34 SINGLE n 1.085 0.0150 0.943 0.0157 +WZN C60 H35 SINGLE n 1.085 0.0150 0.943 0.0157 +WZN C61 H36 SINGLE n 1.085 0.0150 0.940 0.0102 +WZN C63 H37 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C63 H38 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C63 H39 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C64 H40 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C64 H41 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C64 H42 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C65 H43 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C65 H44 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN C65 H45 SINGLE n 1.092 0.0100 0.972 0.0176 +WZN N47 H46 SINGLE n 1.013 0.0120 0.885 0.0200 +WZN N52 H47 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WZN C03 C01 C04 120.163 2.62 +WZN C03 C01 H1 120.069 3.00 +WZN C04 C01 H1 119.768 3.00 +WZN C06 C02 C05 120.521 1.50 +WZN C06 C02 H2 120.328 3.00 +WZN C05 C02 H2 119.151 1.50 +WZN C06 C03 C01 120.212 1.75 +WZN C01 C04 C05 120.148 3.00 +WZN C01 C04 H3 120.008 3.00 +WZN C05 C04 H3 119.844 3.00 +WZN C02 C05 C04 120.033 1.50 +WZN C02 C05 H4 120.017 1.50 +WZN C04 C05 H4 119.950 3.00 +WZN C08 C06 C03 119.235 3.00 +WZN C08 C06 C02 121.842 3.00 +WZN C03 C06 C02 118.923 3.00 +WZN N10 C08 C11 121.270 2.04 +WZN N10 C08 C06 116.696 2.50 +WZN C11 C08 C06 122.034 3.00 +WZN C41 C09 C13 119.051 1.50 +WZN C41 C09 C12 122.216 1.50 +WZN C13 C09 C12 118.733 1.50 +WZN C12 C11 C08 119.316 1.50 +WZN C12 C11 H5 120.770 1.50 +WZN C08 C11 H5 119.914 1.50 +WZN C09 C12 C11 119.942 1.50 +WZN C09 C12 H6 119.658 1.50 +WZN C11 C12 H6 120.400 1.64 +WZN C38 C13 C09 119.291 1.50 +WZN C38 C13 N10 118.620 1.50 +WZN C09 C13 N10 122.089 1.50 +WZN C17 C15 C18 120.212 1.75 +WZN C20 C16 C19 120.033 1.50 +WZN C20 C16 H7 119.950 3.00 +WZN C19 C16 H7 120.017 1.50 +WZN C15 C17 C20 120.163 2.62 +WZN C15 C17 H8 120.069 3.00 +WZN C20 C17 H8 119.768 3.00 +WZN C15 C18 C21 119.235 3.00 +WZN C15 C18 C19 118.923 3.00 +WZN C21 C18 C19 121.842 3.00 +WZN C18 C19 C16 120.521 1.50 +WZN C18 C19 H9 120.328 3.00 +WZN C16 C19 H9 119.151 1.50 +WZN C17 C20 C16 120.148 3.00 +WZN C17 C20 H10 120.008 3.00 +WZN C16 C20 H10 119.844 3.00 +WZN N23 C21 C18 116.696 2.50 +WZN N23 C21 C24 121.270 2.04 +WZN C18 C21 C24 122.034 3.00 +WZN C26 C22 C45 119.051 1.50 +WZN C26 C22 C25 118.733 1.50 +WZN C45 C22 C25 122.216 1.50 +WZN C21 C24 C25 119.316 1.50 +WZN C21 C24 H11 119.914 1.50 +WZN C25 C24 H11 120.770 1.50 +WZN C22 C25 C24 119.942 1.50 +WZN C22 C25 H12 119.658 1.50 +WZN C24 C25 H12 120.400 1.64 +WZN C42 C26 N23 118.620 1.50 +WZN C42 C26 C22 119.291 1.50 +WZN N23 C26 C22 122.089 1.50 +WZN C30 C27 C31 119.277 1.50 +WZN C30 C27 H13 120.268 1.50 +WZN C31 C27 H13 120.455 1.50 +WZN N14 C28 C31 123.665 1.50 +WZN N14 C28 H14 117.868 1.86 +WZN C31 C28 H14 118.470 1.50 +WZN C30 C29 C32 121.334 1.50 +WZN C30 C29 N14 122.085 1.50 +WZN C32 C29 N14 116.581 1.50 +WZN C29 C30 C27 119.060 1.50 +WZN C29 C30 H15 120.367 1.50 +WZN C27 C30 H15 120.573 1.50 +WZN C27 C31 C28 118.494 1.50 +WZN C27 C31 H16 120.818 1.50 +WZN C28 C31 H16 120.683 1.50 +WZN C35 C32 C29 121.379 1.50 +WZN C35 C32 N34 121.995 1.50 +WZN C29 C32 N34 116.626 1.50 +WZN C36 C33 C46 122.157 1.50 +WZN C36 C33 C37 117.015 1.50 +WZN C46 C33 C37 120.828 1.50 +WZN C36 C35 C32 119.243 1.50 +WZN C36 C35 H17 120.391 1.50 +WZN C32 C35 H17 120.366 1.50 +WZN C35 C36 C33 120.688 1.50 +WZN C35 C36 H18 119.496 1.50 +WZN C33 C36 H18 119.815 1.50 +WZN C33 C37 N34 123.061 1.50 +WZN C33 C37 H19 118.500 1.50 +WZN N34 C37 H19 118.439 1.50 +WZN C39 C38 C13 120.245 1.50 +WZN C39 C38 H20 120.128 1.50 +WZN C13 C38 H20 119.624 1.50 +WZN C40 C39 C38 120.745 1.50 +WZN C40 C39 H21 119.708 1.50 +WZN C38 C39 H21 119.546 1.50 +WZN C39 C40 C41 120.348 1.50 +WZN C39 C40 H22 119.812 1.50 +WZN C41 C40 H22 119.842 1.50 +WZN C40 C41 C09 120.320 1.50 +WZN C40 C41 H23 119.750 1.50 +WZN C09 C41 H23 119.930 1.50 +WZN C43 C42 C26 120.245 1.50 +WZN C43 C42 H24 120.128 1.50 +WZN C26 C42 H24 119.624 1.50 +WZN C42 C43 C44 120.745 1.50 +WZN C42 C43 H25 119.546 1.50 +WZN C44 C43 H25 119.708 1.50 +WZN C43 C44 C45 120.348 1.50 +WZN C43 C44 H26 119.812 1.50 +WZN C45 C44 H26 119.842 1.50 +WZN C44 C45 C22 120.320 1.50 +WZN C44 C45 H27 119.750 1.50 +WZN C22 C45 H27 119.930 1.50 +WZN N47 C46 C33 113.441 1.50 +WZN N47 C46 H28 108.941 1.50 +WZN N47 C46 H29 108.941 1.50 +WZN C33 C46 H28 108.985 1.50 +WZN C33 C46 H29 108.985 1.50 +WZN H28 C46 H29 107.905 1.50 +WZN N47 C48 C49 116.987 2.36 +WZN N47 C48 O51 122.574 1.50 +WZN C49 C48 O51 120.438 2.59 +WZN C48 C49 C50 110.202 2.67 +WZN C48 C49 N52 110.807 3.00 +WZN C48 C49 H30 107.790 2.84 +WZN C50 C49 N52 110.577 2.04 +WZN C50 C49 H30 108.342 2.27 +WZN N52 C49 H30 108.667 2.08 +WZN C53 C50 C49 113.470 3.00 +WZN C53 C50 H31 108.859 1.50 +WZN C53 C50 H32 108.859 1.50 +WZN C49 C50 H31 108.697 1.50 +WZN C49 C50 H32 108.697 1.50 +WZN H31 C50 H32 107.843 2.16 +WZN C61 C53 C50 121.652 1.50 +WZN C61 C53 C57 116.697 1.50 +WZN C50 C53 C57 121.652 1.50 +WZN O55 C54 N52 109.945 1.50 +WZN O55 C54 O62 125.546 1.50 +WZN N52 C54 O62 124.509 1.50 +WZN C65 C56 C64 111.556 1.74 +WZN C65 C56 O55 107.310 3.00 +WZN C65 C56 C63 111.556 1.74 +WZN C64 C56 O55 107.310 3.00 +WZN C64 C56 C63 111.556 1.74 +WZN O55 C56 C63 107.310 3.00 +WZN C53 C57 C58 119.668 1.50 +WZN C53 C57 H33 120.118 1.50 +WZN C58 C57 H33 120.215 1.50 +WZN N59 C58 C57 123.609 1.50 +WZN N59 C58 H34 118.027 1.50 +WZN C57 C58 H34 118.365 1.50 +WZN C61 C60 N59 123.609 1.50 +WZN C61 C60 H35 118.365 1.50 +WZN N59 C60 H35 118.027 1.50 +WZN C60 C61 C53 119.668 1.50 +WZN C60 C61 H36 120.215 1.50 +WZN C53 C61 H36 120.118 1.50 +WZN C56 C63 H37 109.498 1.50 +WZN C56 C63 H38 109.498 1.50 +WZN C56 C63 H39 109.498 1.50 +WZN H37 C63 H38 109.423 1.92 +WZN H37 C63 H39 109.423 1.92 +WZN H38 C63 H39 109.423 1.92 +WZN C56 C64 H40 109.498 1.50 +WZN C56 C64 H41 109.498 1.50 +WZN C56 C64 H42 109.498 1.50 +WZN H40 C64 H41 109.423 1.92 +WZN H40 C64 H42 109.423 1.92 +WZN H41 C64 H42 109.423 1.92 +WZN C56 C65 H43 109.498 1.50 +WZN C56 C65 H44 109.498 1.50 +WZN C56 C65 H45 109.498 1.50 +WZN H43 C65 H44 109.423 1.92 +WZN H43 C65 H45 109.423 1.92 +WZN H44 C65 H45 109.423 1.92 +WZN C13 N10 C08 118.650 1.50 +WZN C29 N14 C28 117.421 1.50 +WZN C26 N23 C21 118.650 1.50 +WZN C32 N34 C37 117.997 1.50 +WZN C46 N47 C48 122.336 1.50 +WZN C46 N47 H46 118.348 3.00 +WZN C48 N47 H46 119.316 3.00 +WZN C49 N52 C54 121.290 2.87 +WZN C49 N52 H47 119.229 3.00 +WZN C54 N52 H47 119.481 3.00 +WZN C60 N59 C58 116.751 2.24 +WZN C56 O55 C54 120.869 1.50 +WZN N34 IR07 N10 92.707 4.984 +WZN N34 IR07 N14 77.379 5.808 +WZN N34 IR07 C15 97.339 4.177 +WZN N34 IR07 N23 92.707 4.984 +WZN N34 IR07 C03 172.9 3.317 +WZN N10 IR07 N14 92.707 4.984 +WZN N10 IR07 C15 87.516 7.246 +WZN N10 IR07 N23 172.638 2.235 +WZN N10 IR07 C03 87.516 7.246 +WZN N14 IR07 C15 172.9 3.317 +WZN N14 IR07 N23 92.707 4.984 +WZN N14 IR07 C03 97.339 4.177 +WZN C15 IR07 N23 87.516 7.246 +WZN C15 IR07 C03 88.152 2.823 +WZN N23 IR07 C03 87.516 7.246 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WZN other_tor_1 C06 C03 C01 C04 0.000 20.0 1 +WZN sp2_sp2_191 C03 C01 C04 C05 0.000 5.0 1 +WZN sp2_sp2_194 H1 C01 C04 H3 0.000 5.0 1 +WZN const_45 C09 C13 C38 C39 0.000 0.0 1 +WZN const_48 N10 C13 C38 H20 0.000 0.0 1 +WZN const_15 C09 C13 N10 C08 0.000 0.0 1 +WZN other_tor_5 C18 C15 C17 C20 0.000 20.0 1 +WZN other_tor_8 C17 C15 C18 C21 180.000 20.0 1 +WZN sp2_sp2_57 C20 C16 C19 C18 0.000 5.0 1 +WZN sp2_sp2_60 H7 C16 C19 H9 0.000 5.0 1 +WZN sp2_sp2_53 C19 C16 C20 C17 0.000 5.0 1 +WZN sp2_sp2_56 H7 C16 C20 H10 0.000 5.0 1 +WZN sp2_sp2_49 C15 C17 C20 C16 0.000 5.0 1 +WZN sp2_sp2_52 H8 C17 C20 H10 0.000 5.0 1 +WZN sp2_sp2_61 C15 C18 C19 C16 0.000 5.0 1 +WZN sp2_sp2_64 C21 C18 C19 H9 0.000 5.0 1 +WZN sp2_sp2_183 C19 C18 C21 C24 180.000 5.0 2 +WZN sp2_sp2_186 C15 C18 C21 N23 180.000 5.0 2 +WZN const_187 N23 C21 C24 C25 0.000 0.0 1 +WZN const_190 C18 C21 C24 H11 0.000 0.0 1 +WZN const_65 C24 C21 N23 C26 0.000 0.0 1 +WZN const_73 C26 C22 C25 C24 0.000 0.0 1 +WZN const_76 C45 C22 C25 H12 0.000 0.0 1 +WZN const_69 C45 C22 C26 C42 0.000 0.0 1 +WZN const_72 C25 C22 C26 N23 0.000 0.0 1 +WZN const_179 C26 C22 C45 C44 0.000 0.0 1 +WZN const_182 C25 C22 C45 H27 0.000 0.0 1 +WZN const_77 C21 C24 C25 C22 0.000 0.0 1 +WZN const_80 H11 C24 C25 H12 0.000 0.0 1 +WZN sp2_sp2_5 C06 C02 C05 C04 0.000 5.0 1 +WZN sp2_sp2_8 H2 C02 C05 H4 0.000 5.0 1 +WZN sp2_sp2_1 C05 C02 C06 C03 0.000 5.0 1 +WZN sp2_sp2_4 H2 C02 C06 C08 0.000 5.0 1 +WZN const_81 C22 C26 C42 C43 0.000 0.0 1 +WZN const_84 N23 C26 C42 H24 0.000 0.0 1 +WZN const_67 C22 C26 N23 C21 0.000 0.0 1 +WZN const_97 C31 C27 C30 C29 0.000 0.0 1 +WZN const_100 H13 C27 C30 H15 0.000 0.0 1 +WZN const_163 C30 C27 C31 C28 0.000 0.0 1 +WZN const_166 H13 C27 C31 H16 0.000 0.0 1 +WZN const_109 N14 C28 C31 C27 0.000 0.0 1 +WZN const_112 H14 C28 C31 H16 0.000 0.0 1 +WZN const_107 C31 C28 N14 C29 0.000 0.0 1 +WZN const_101 N14 C29 C30 C27 0.000 0.0 1 +WZN const_104 C32 C29 C30 H15 0.000 0.0 1 +WZN sp2_sp2_157 C30 C29 C32 C35 180.000 5.0 2 +WZN sp2_sp2_160 N14 C29 C32 N34 180.000 5.0 2 +WZN const_105 C30 C29 N14 C28 0.000 0.0 1 +WZN const_113 N34 C32 C35 C36 0.000 0.0 1 +WZN const_116 C29 C32 C35 H17 0.000 0.0 1 +WZN const_161 C35 C32 N34 C37 0.000 0.0 1 +WZN const_121 C37 C33 C36 C35 0.000 0.0 1 +WZN const_124 C46 C33 C36 H18 0.000 0.0 1 +WZN const_125 C36 C33 C37 N34 0.000 0.0 1 +WZN const_128 C46 C33 C37 H19 0.000 0.0 1 +WZN sp2_sp3_8 C36 C33 C46 N47 -90.000 20.0 6 +WZN const_117 C32 C35 C36 C33 0.000 0.0 1 +WZN const_120 H17 C35 C36 H18 0.000 0.0 1 +WZN other_tor_4 C01 C03 C06 C08 180.000 20.0 1 +WZN const_129 C33 C37 N34 C32 0.000 0.0 1 +WZN const_41 C13 C38 C39 C40 0.000 0.0 1 +WZN const_44 H20 C38 C39 H21 0.000 0.0 1 +WZN const_37 C38 C39 C40 C41 0.000 0.0 1 +WZN const_40 H21 C39 C40 H22 0.000 0.0 1 +WZN const_33 C39 C40 C41 C09 0.000 0.0 1 +WZN const_36 H22 C40 C41 H23 0.000 0.0 1 +WZN const_85 C26 C42 C43 C44 0.000 0.0 1 +WZN const_88 H24 C42 C43 H25 0.000 0.0 1 +WZN const_89 C42 C43 C44 C45 0.000 0.0 1 +WZN const_92 H25 C43 C44 H26 0.000 0.0 1 +WZN const_93 C43 C44 C45 C22 0.000 0.0 1 +WZN const_96 H26 C44 C45 H27 0.000 0.0 1 +WZN sp2_sp2_9 C01 C04 C05 C02 0.000 5.0 1 +WZN sp2_sp2_12 H3 C04 C05 H4 0.000 5.0 1 +WZN sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +WZN sp2_sp3_19 N47 C48 C49 C50 0.000 20.0 6 +WZN sp2_sp2_147 C49 C48 N47 C46 180.000 5.0 2 +WZN sp2_sp2_150 O51 C48 N47 H46 180.000 5.0 2 +WZN sp3_sp3_31 C48 C49 C50 C53 180.000 10.0 3 +WZN sp2_sp3_25 C54 N52 C49 C48 0.000 20.0 6 +WZN sp2_sp3_14 C61 C53 C50 C49 -90.000 20.0 6 +WZN const_153 C61 C53 C57 C58 0.000 0.0 1 +WZN const_156 C50 C53 C57 H33 0.000 0.0 1 +WZN const_131 C57 C53 C61 C60 0.000 0.0 1 +WZN const_134 C50 C53 C61 H36 0.000 0.0 1 +WZN sp2_sp2_167 O55 C54 N52 C49 180.000 5.0 2 +WZN sp2_sp2_170 O62 C54 N52 H47 180.000 5.0 2 +WZN sp2_sp2_151 N52 C54 O55 C56 180.000 5.0 2 +WZN sp3_sp3_25 C65 C56 C63 H37 60.000 10.0 3 +WZN sp3_sp3_10 C65 C56 C64 H40 180.000 10.0 3 +WZN sp3_sp3_4 C64 C56 C65 H43 60.000 10.0 3 +WZN sp3_sp3_19 C65 C56 O55 C54 180.000 20.0 3 +WZN const_143 C53 C57 C58 N59 0.000 0.0 1 +WZN const_146 H33 C57 C58 H34 0.000 0.0 1 +WZN const_141 C57 C58 N59 C60 0.000 0.0 1 +WZN const_135 N59 C60 C61 C53 0.000 0.0 1 +WZN const_138 H35 C60 C61 H36 0.000 0.0 1 +WZN const_139 C61 C60 N59 C58 0.000 0.0 1 +WZN sp2_sp2_175 C02 C06 C08 C11 180.000 5.0 2 +WZN sp2_sp2_178 C03 C06 C08 N10 180.000 5.0 2 +WZN const_13 C11 C08 N10 C13 0.000 0.0 1 +WZN const_171 N10 C08 C11 C12 0.000 0.0 1 +WZN const_174 C06 C08 C11 H5 0.000 0.0 1 +WZN const_17 C41 C09 C13 C38 0.000 0.0 1 +WZN const_20 C12 C09 C13 N10 0.000 0.0 1 +WZN const_29 C13 C09 C41 C40 0.000 0.0 1 +WZN const_32 C12 C09 C41 H23 0.000 0.0 1 +WZN const_21 C13 C09 C12 C11 0.000 0.0 1 +WZN const_24 C41 C09 C12 H6 0.000 0.0 1 +WZN const_25 C08 C11 C12 C09 0.000 0.0 1 +WZN const_28 H5 C11 C12 H6 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WZN chir_1 C49 N52 C48 C50 positive +WZN chir_2 C56 O55 C65 C64 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WZN plan-1 C09 0.020 +WZN plan-1 C12 0.020 +WZN plan-1 C13 0.020 +WZN plan-1 C38 0.020 +WZN plan-1 C39 0.020 +WZN plan-1 C40 0.020 +WZN plan-1 C41 0.020 +WZN plan-1 H20 0.020 +WZN plan-1 H21 0.020 +WZN plan-1 H22 0.020 +WZN plan-1 H23 0.020 +WZN plan-1 N10 0.020 +WZN plan-2 C06 0.020 +WZN plan-2 C08 0.020 +WZN plan-2 C09 0.020 +WZN plan-2 C11 0.020 +WZN plan-2 C12 0.020 +WZN plan-2 C13 0.020 +WZN plan-2 C38 0.020 +WZN plan-2 C41 0.020 +WZN plan-2 H5 0.020 +WZN plan-2 H6 0.020 +WZN plan-2 N10 0.020 +WZN plan-3 C18 0.020 +WZN plan-3 C21 0.020 +WZN plan-3 C22 0.020 +WZN plan-3 C24 0.020 +WZN plan-3 C25 0.020 +WZN plan-3 C26 0.020 +WZN plan-3 C42 0.020 +WZN plan-3 C45 0.020 +WZN plan-3 H11 0.020 +WZN plan-3 H12 0.020 +WZN plan-3 N23 0.020 +WZN plan-4 C22 0.020 +WZN plan-4 C25 0.020 +WZN plan-4 C26 0.020 +WZN plan-4 C42 0.020 +WZN plan-4 C43 0.020 +WZN plan-4 C44 0.020 +WZN plan-4 C45 0.020 +WZN plan-4 H24 0.020 +WZN plan-4 H25 0.020 +WZN plan-4 H26 0.020 +WZN plan-4 H27 0.020 +WZN plan-4 N23 0.020 +WZN plan-5 C27 0.020 +WZN plan-5 C28 0.020 +WZN plan-5 C29 0.020 +WZN plan-5 C30 0.020 +WZN plan-5 C31 0.020 +WZN plan-5 C32 0.020 +WZN plan-5 H13 0.020 +WZN plan-5 H14 0.020 +WZN plan-5 H15 0.020 +WZN plan-5 H16 0.020 +WZN plan-5 N14 0.020 +WZN plan-6 C29 0.020 +WZN plan-6 C32 0.020 +WZN plan-6 C33 0.020 +WZN plan-6 C35 0.020 +WZN plan-6 C36 0.020 +WZN plan-6 C37 0.020 +WZN plan-6 C46 0.020 +WZN plan-6 H17 0.020 +WZN plan-6 H18 0.020 +WZN plan-6 H19 0.020 +WZN plan-6 N34 0.020 +WZN plan-7 C50 0.020 +WZN plan-7 C53 0.020 +WZN plan-7 C57 0.020 +WZN plan-7 C58 0.020 +WZN plan-7 C60 0.020 +WZN plan-7 C61 0.020 +WZN plan-7 H33 0.020 +WZN plan-7 H34 0.020 +WZN plan-7 H35 0.020 +WZN plan-7 H36 0.020 +WZN plan-7 N59 0.020 +WZN plan-8 C01 0.020 +WZN plan-8 C03 0.020 +WZN plan-8 C04 0.020 +WZN plan-8 H1 0.020 +WZN plan-9 C02 0.020 +WZN plan-9 C05 0.020 +WZN plan-9 C06 0.020 +WZN plan-9 H2 0.020 +WZN plan-10 C01 0.020 +WZN plan-10 C04 0.020 +WZN plan-10 C05 0.020 +WZN plan-10 H3 0.020 +WZN plan-11 C02 0.020 +WZN plan-11 C04 0.020 +WZN plan-11 C05 0.020 +WZN plan-11 H4 0.020 +WZN plan-12 C02 0.020 +WZN plan-12 C03 0.020 +WZN plan-12 C06 0.020 +WZN plan-12 C08 0.020 +WZN plan-13 C16 0.020 +WZN plan-13 C19 0.020 +WZN plan-13 C20 0.020 +WZN plan-13 H7 0.020 +WZN plan-14 C15 0.020 +WZN plan-14 C17 0.020 +WZN plan-14 C20 0.020 +WZN plan-14 H8 0.020 +WZN plan-15 C15 0.020 +WZN plan-15 C18 0.020 +WZN plan-15 C19 0.020 +WZN plan-15 C21 0.020 +WZN plan-16 C16 0.020 +WZN plan-16 C18 0.020 +WZN plan-16 C19 0.020 +WZN plan-16 H9 0.020 +WZN plan-17 C16 0.020 +WZN plan-17 C17 0.020 +WZN plan-17 C20 0.020 +WZN plan-17 H10 0.020 +WZN plan-18 C48 0.020 +WZN plan-18 C49 0.020 +WZN plan-18 N47 0.020 +WZN plan-18 O51 0.020 +WZN plan-19 C54 0.020 +WZN plan-19 N52 0.020 +WZN plan-19 O55 0.020 +WZN plan-19 O62 0.020 +WZN plan-20 C46 0.020 +WZN plan-20 C48 0.020 +WZN plan-20 H46 0.020 +WZN plan-20 N47 0.020 +WZN plan-21 C49 0.020 +WZN plan-21 C54 0.020 +WZN plan-21 H47 0.020 +WZN plan-21 N52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WZN ring-1 C01 NO +WZN ring-1 C02 NO +WZN ring-1 C03 NO +WZN ring-1 C04 NO +WZN ring-1 C05 NO +WZN ring-1 C06 NO +WZN ring-2 C09 YES +WZN ring-2 C13 YES +WZN ring-2 C38 YES +WZN ring-2 C39 YES +WZN ring-2 C40 YES +WZN ring-2 C41 YES +WZN ring-3 C08 YES +WZN ring-3 C09 YES +WZN ring-3 C11 YES +WZN ring-3 C12 YES +WZN ring-3 C13 YES +WZN ring-3 N10 YES +WZN ring-4 C15 NO +WZN ring-4 C16 NO +WZN ring-4 C17 NO +WZN ring-4 C18 NO +WZN ring-4 C19 NO +WZN ring-4 C20 NO +WZN ring-5 C21 YES +WZN ring-5 C22 YES +WZN ring-5 C24 YES +WZN ring-5 C25 YES +WZN ring-5 C26 YES +WZN ring-5 N23 YES +WZN ring-6 C22 YES +WZN ring-6 C26 YES +WZN ring-6 C42 YES +WZN ring-6 C43 YES +WZN ring-6 C44 YES +WZN ring-6 C45 YES +WZN ring-7 C27 YES +WZN ring-7 C28 YES +WZN ring-7 C29 YES +WZN ring-7 C30 YES +WZN ring-7 C31 YES +WZN ring-7 N14 YES +WZN ring-8 C32 YES +WZN ring-8 C33 YES +WZN ring-8 C35 YES +WZN ring-8 C36 YES +WZN ring-8 C37 YES +WZN ring-8 N34 YES +WZN ring-9 C53 YES +WZN ring-9 C57 YES +WZN ring-9 C58 YES +WZN ring-9 C60 YES +WZN ring-9 C61 YES +WZN ring-9 N59 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WZN acedrg 289 "dictionary generator" +WZN acedrg_database 12 "data source" +WZN rdkit 2019.09.1 "Chemoinformatics tool" +WZN servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +WZN servalcat 0.4.62 'optimization tool' diff --git a/x/X0E.cif b/x/X0E.cif new file mode 100644 index 0000000000..f69a361411 --- /dev/null +++ b/x/X0E.cif @@ -0,0 +1,932 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X0E X0E . NON-POLYMER 111 64 . + +data_comp_X0E + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X0E IR07 IR07 IR IR 2.00 -13.222 -35.262 -6.186 +X0E C01 C01 C CR16 0 -15.670 -35.398 -8.544 +X0E C02 C02 C CR16 0 -15.615 -38.065 -7.832 +X0E C03 C03 C CR6 -1 -15.371 -35.750 -7.230 +X0E C04 C04 C CR16 0 -15.918 -36.360 -9.490 +X0E C05 C05 C CR16 0 -15.896 -37.689 -9.135 +X0E C06 C06 C CR6 0 -15.354 -37.099 -6.861 +X0E C08 C08 C CR6 0 -15.059 -37.449 -5.444 +X0E C09 C09 C CR66 0 -14.445 -37.933 -2.802 +X0E C11 C11 C CR16 0 -15.746 -38.468 -4.736 +X0E C12 C12 C CR16 0 -15.431 -38.714 -3.431 +X0E C13 C13 C CR66 0 -13.815 -36.919 -3.561 +X0E C15 C15 C CR6 -1 -14.706 -34.045 -5.046 +X0E C16 C16 C CR16 0 -15.669 -32.277 -3.148 +X0E C17 C17 C CR16 0 -15.945 -34.253 -4.433 +X0E C18 C18 C CR6 0 -13.958 -32.920 -4.722 +X0E C19 C19 C CR16 0 -14.445 -32.045 -3.752 +X0E C20 C20 C CR16 0 -16.416 -33.380 -3.485 +X0E C21 C21 C CR6 0 -12.639 -32.671 -5.369 +X0E C22 C22 C CR66 0 -10.177 -32.248 -6.526 +X0E C24 C24 C CR16 0 -12.360 -31.430 -5.995 +X0E C25 C25 C CR16 0 -11.140 -31.224 -6.571 +X0E C26 C26 C CR66 0 -10.523 -33.463 -5.887 +X0E C27 C27 C CR16 0 -11.015 -39.314 -7.630 +X0E C28 C28 C CR16 0 -11.378 -37.921 -5.764 +X0E C29 C29 C CR6 0 -11.504 -36.982 -7.863 +X0E C30 C30 C CR16 0 -11.226 -38.221 -8.441 +X0E C31 C31 C CR16 0 -11.096 -39.166 -6.271 +X0E C32 C32 C CR6 0 -11.739 -35.751 -8.675 +X0E C33 C33 C CR6 0 -12.251 -33.405 -10.026 +X0E C35 C35 C CR16 0 -11.177 -35.545 -9.932 +X0E C36 C36 C CR16 0 -11.448 -34.367 -10.601 +X0E C37 C37 C CR16 0 -12.747 -33.677 -8.766 +X0E C38 C38 C CR16 0 -12.822 -36.125 -2.950 +X0E C39 C39 C CR16 0 -12.484 -36.331 -1.645 +X0E C40 C40 C CR16 0 -13.110 -37.332 -0.891 +X0E C41 C41 C CR16 0 -14.068 -38.120 -1.452 +X0E C42 C42 C CR16 0 -9.567 -34.498 -5.830 +X0E C43 C43 C CR16 0 -8.331 -34.325 -6.379 +X0E C44 C44 C CR16 0 -7.988 -33.122 -7.011 +X0E C45 C45 C CR16 0 -8.888 -32.106 -7.091 +X0E C46 C46 C CH2 0 -12.570 -32.096 -10.716 +X0E C48 C48 C C 0 -14.557 -30.611 -10.851 +X0E C49 C49 C CH1 0 -16.063 -30.436 -10.604 +X0E C50 C50 C CH2 0 -16.830 -30.201 -11.926 +X0E C53 C53 C CR6 0 -18.240 -29.696 -11.742 +X0E C54 C54 C C 0 -16.770 -31.554 -8.489 +X0E C56 C56 C CT 0 -19.054 -32.425 -7.942 +X0E C57 C57 C CR16 0 -18.508 -28.364 -11.452 +X0E C58 C58 C CR16 0 -19.815 -27.945 -11.290 +X0E C60 C60 C CR16 0 -20.614 -30.028 -11.681 +X0E C61 C61 C CR16 0 -19.340 -30.535 -11.858 +X0E C63 C63 C CH3 0 -19.617 -33.269 -9.081 +X0E C64 C64 C CH3 0 -19.280 -33.077 -6.584 +X0E C65 C65 C CH3 0 -19.598 -30.995 -7.980 +X0E N10 N10 N NRD6 0 -14.130 -36.695 -4.876 +X0E N14 N14 N NRD6 0 -11.605 -36.833 -6.522 +X0E N23 N23 N NRD6 0 -11.762 -33.664 -5.333 +X0E N34 N34 N NRD6 0 -12.514 -34.814 -8.102 +X0E N47 N47 N NH1 0 -14.005 -31.844 -10.870 +X0E N52 N52 N NH1 0 -16.662 -31.523 -9.838 +X0E N59 N59 N NRD6 0 -20.868 -28.752 -11.400 +X0E O51 O51 O O 0 -13.890 -29.571 -10.969 +X0E O55 O55 O O 0 -17.583 -32.561 -8.114 +X0E O62 O62 O O 0 -16.234 -30.772 -7.723 +X0E H1 H1 H H 0 -15.681 -34.491 -8.802 +X0E H2 H2 H H 0 -15.606 -38.981 -7.605 +X0E H3 H3 H H 0 -16.109 -36.115 -10.382 +X0E H4 H4 H H 0 -16.072 -38.351 -9.785 +X0E H5 H5 H H 0 -16.405 -38.987 -5.169 +X0E H6 H6 H H 0 -15.873 -39.396 -2.952 +X0E H7 H7 H H 0 -15.992 -31.672 -2.498 +X0E H8 H8 H H 0 -16.464 -35.008 -4.651 +X0E H9 H9 H H 0 -13.945 -31.281 -3.511 +X0E H10 H10 H H 0 -17.248 -33.532 -3.066 +X0E H11 H11 H H 0 -13.014 -30.750 -6.014 +X0E H12 H12 H H 0 -10.939 -30.401 -6.985 +X0E H13 H13 H H 0 -10.821 -40.156 -8.008 +X0E H14 H14 H H 0 -11.432 -37.826 -4.833 +X0E H15 H15 H H 0 -11.171 -38.312 -9.378 +X0E H16 H16 H H 0 -10.959 -39.900 -5.696 +X0E H17 H17 H H 0 -10.631 -36.202 -10.332 +X0E H18 H18 H H 0 -11.079 -34.222 -11.458 +X0E H19 H19 H H 0 -13.306 -33.030 -8.359 +X0E H20 H20 H H 0 -12.395 -35.451 -3.446 +X0E H21 H21 H H 0 -11.820 -35.792 -1.246 +X0E H22 H22 H H 0 -12.865 -37.462 0.011 +X0E H23 H23 H H 0 -14.484 -38.788 -0.936 +X0E H24 H24 H H 0 -9.782 -35.308 -5.403 +X0E H25 H25 H H 0 -7.699 -35.025 -6.333 +X0E H26 H26 H H 0 -7.128 -33.019 -7.387 +X0E H27 H27 H H 0 -8.646 -31.300 -7.512 +X0E H28 H28 H H 0 -12.171 -31.367 -10.194 +X0E H29 H29 H H 0 -12.153 -32.089 -11.604 +X0E H30 H30 H H 0 -16.151 -29.602 -10.075 +X0E H31 H31 H H 0 -16.332 -29.553 -12.466 +X0E H32 H32 H H 0 -16.854 -31.042 -12.426 +X0E H33 H33 H H 0 -17.801 -27.752 -11.361 +X0E H34 H34 H H 0 -19.972 -27.037 -11.091 +X0E H35 H35 H H 0 -21.346 -30.617 -11.764 +X0E H36 H36 H H 0 -19.218 -31.446 -12.055 +X0E H37 H37 H H 0 -19.394 -32.859 -9.935 +X0E H38 H38 H H 0 -20.586 -33.335 -8.999 +X0E H39 H39 H H 0 -19.230 -34.162 -9.050 +X0E H40 H40 H H 0 -18.874 -33.962 -6.573 +X0E H41 H41 H H 0 -20.235 -33.159 -6.409 +X0E H42 H42 H H 0 -18.870 -32.535 -5.887 +X0E H43 H43 H H 0 -19.171 -30.461 -7.286 +X0E H44 H44 H H 0 -20.560 -31.003 -7.828 +X0E H45 H45 H H 0 -19.417 -30.592 -8.848 +X0E H46 H46 H H 0 -14.517 -32.567 -10.927 +X0E H47 H47 H H 0 -17.000 -32.194 -10.291 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X0E C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X0E C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X0E C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X0E C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X0E C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X0E C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X0E C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X0E C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X0E C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X0E C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X0E C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X0E C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X0E C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X0E C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X0E C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X0E C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X0E C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X0E C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X0E C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X0E C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X0E C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X0E C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X0E C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X0E C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X0E C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X0E C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X0E C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X0E C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X0E C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X0E C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X0E C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X0E C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X0E C38 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X0E C39 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X0E C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X0E C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X0E C42 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X0E C43 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X0E C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X0E C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X0E C46 C(C[6a]C[6a]2)(NCH)(H)2 +X0E C48 C(CCHN)(NCH)(O) +X0E C49 C(CC[6a]HH)(CNO)(NCH)(H) +X0E C50 C(C[6a]C[6a]2)(CCHN)(H)2 +X0E C53 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X0E C54 C(NCH)(OC)(O) +X0E C56 C(CH3)3(OC) +X0E C57 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X0E C58 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X0E C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X0E C61 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X0E C63 C(CCCO)(H)3 +X0E C64 C(CCCO)(H)3 +X0E C65 C(CCCO)(H)3 +X0E N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X0E N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X0E N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X0E N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X0E N47 N(CC[6a]HH)(CCO)(H) +X0E N52 N(CCCH)(COO)(H) +X0E N59 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X0E O51 O(CCN) +X0E O55 O(CC3)(CNO) +X0E O62 O(CNO) +X0E H1 H(C[6a]C[6a]2) +X0E H2 H(C[6a]C[6a]2) +X0E H3 H(C[6a]C[6a]2) +X0E H4 H(C[6a]C[6a]2) +X0E H5 H(C[6a]C[6a]2) +X0E H6 H(C[6a]C[6a,6a]C[6a]) +X0E H7 H(C[6a]C[6a]2) +X0E H8 H(C[6a]C[6a]2) +X0E H9 H(C[6a]C[6a]2) +X0E H10 H(C[6a]C[6a]2) +X0E H11 H(C[6a]C[6a]2) +X0E H12 H(C[6a]C[6a,6a]C[6a]) +X0E H13 H(C[6a]C[6a]2) +X0E H14 H(C[6a]C[6a]N[6a]) +X0E H15 H(C[6a]C[6a]2) +X0E H16 H(C[6a]C[6a]2) +X0E H17 H(C[6a]C[6a]2) +X0E H18 H(C[6a]C[6a]2) +X0E H19 H(C[6a]C[6a]N[6a]) +X0E H20 H(C[6a]C[6a,6a]C[6a]) +X0E H21 H(C[6a]C[6a]2) +X0E H22 H(C[6a]C[6a]2) +X0E H23 H(C[6a]C[6a,6a]C[6a]) +X0E H24 H(C[6a]C[6a,6a]C[6a]) +X0E H25 H(C[6a]C[6a]2) +X0E H26 H(C[6a]C[6a]2) +X0E H27 H(C[6a]C[6a,6a]C[6a]) +X0E H28 H(CC[6a]HN) +X0E H29 H(CC[6a]HN) +X0E H30 H(CCCN) +X0E H31 H(CC[6a]CH) +X0E H32 H(CC[6a]CH) +X0E H33 H(C[6a]C[6a]2) +X0E H34 H(C[6a]C[6a]N[6a]) +X0E H35 H(C[6a]C[6a]N[6a]) +X0E H36 H(C[6a]C[6a]2) +X0E H37 H(CCHH) +X0E H38 H(CCHH) +X0E H39 H(CCHH) +X0E H40 H(CCHH) +X0E H41 H(CCHH) +X0E H42 H(CCHH) +X0E H43 H(CCHH) +X0E H44 H(CCHH) +X0E H45 H(CCHH) +X0E H46 H(NCC) +X0E H47 H(NCC) + +loop_ 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0.0156 +X0E C50 C53 SINGLE n 1.505 0.0100 1.505 0.0100 +X0E C53 C57 DOUBLE y 1.387 0.0100 1.387 0.0100 +X0E C49 C50 SINGLE n 1.536 0.0156 1.536 0.0156 +X0E C56 C65 SINGLE n 1.512 0.0126 1.512 0.0126 +X0E C32 C35 SINGLE y 1.389 0.0100 1.389 0.0100 +X0E C33 C37 DOUBLE y 1.377 0.0187 1.377 0.0187 +X0E C56 C64 SINGLE n 1.512 0.0126 1.512 0.0126 +X0E C56 O55 SINGLE n 1.477 0.0106 1.477 0.0106 +X0E C49 N52 SINGLE n 1.452 0.0100 1.452 0.0100 +X0E C54 N52 SINGLE n 1.345 0.0115 1.345 0.0115 +X0E C48 C49 SINGLE n 1.528 0.0110 1.528 0.0110 +X0E C48 O51 DOUBLE n 1.235 0.0159 1.235 0.0159 +X0E C57 C58 SINGLE y 1.382 0.0100 1.382 0.0100 +X0E C04 C05 SINGLE y 1.376 0.0151 1.376 0.0151 +X0E C01 C04 DOUBLE y 1.372 0.0133 1.372 0.0133 +X0E C32 N34 DOUBLE y 1.345 0.0100 1.345 0.0100 +X0E C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 +X0E C37 N34 SINGLE y 1.335 0.0100 1.335 0.0100 +X0E C54 O55 SINGLE n 1.341 0.0114 1.341 0.0114 +X0E C54 O62 DOUBLE n 1.217 0.0100 1.217 0.0100 +X0E C02 C05 DOUBLE y 1.385 0.0100 1.385 0.0100 +X0E C01 C03 SINGLE y 1.391 0.0200 1.391 0.0200 +X0E C29 C30 SINGLE y 1.384 0.0155 1.384 0.0155 +X0E C27 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 +X0E C29 N14 DOUBLE y 1.344 0.0153 1.344 0.0153 +X0E C27 C31 SINGLE y 1.373 0.0140 1.373 0.0140 +X0E C02 C06 SINGLE y 1.390 0.0141 1.390 0.0141 +X0E C03 C06 DOUBLE y 1.391 0.0200 1.391 0.0200 +X0E C06 C08 SINGLE n 1.486 0.0100 1.486 0.0100 +X0E C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 +X0E C42 C43 DOUBLE y 1.364 0.0110 1.364 0.0110 +X0E C43 C44 SINGLE y 1.401 0.0145 1.401 0.0145 +X0E C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 +X0E C26 C42 SINGLE y 1.410 0.0138 1.410 0.0138 +X0E C44 C45 DOUBLE y 1.360 0.0112 1.360 0.0112 +X0E C26 N23 DOUBLE y 1.369 0.0100 1.369 0.0100 +X0E C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 +X0E C21 N23 SINGLE y 1.323 0.0100 1.323 0.0100 +X0E C08 N10 SINGLE y 1.323 0.0100 1.323 0.0100 +X0E C08 C11 DOUBLE y 1.413 0.0100 1.413 0.0100 +X0E C13 N10 DOUBLE y 1.369 0.0100 1.369 0.0100 +X0E C15 C17 DOUBLE y 1.391 0.0200 1.391 0.0200 +X0E C17 C20 SINGLE y 1.372 0.0133 1.372 0.0133 +X0E C22 C45 SINGLE y 1.414 0.0112 1.414 0.0112 +X0E C15 C18 SINGLE y 1.391 0.0200 1.391 0.0200 +X0E C22 C25 DOUBLE y 1.409 0.0100 1.409 0.0100 +X0E C18 C21 SINGLE n 1.486 0.0100 1.486 0.0100 +X0E C21 C24 DOUBLE y 1.413 0.0100 1.413 0.0100 +X0E C11 C12 SINGLE y 1.365 0.0112 1.365 0.0112 +X0E C18 C19 DOUBLE y 1.390 0.0141 1.390 0.0141 +X0E C16 C20 DOUBLE y 1.376 0.0151 1.376 0.0151 +X0E C24 C25 SINGLE y 1.365 0.0112 1.365 0.0112 +X0E C13 C38 SINGLE y 1.410 0.0138 1.410 0.0138 +X0E C09 C13 SINGLE y 1.418 0.0100 1.418 0.0100 +X0E C16 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +X0E C38 C39 DOUBLE y 1.364 0.0110 1.364 0.0110 +X0E C09 C12 DOUBLE y 1.409 0.0100 1.409 0.0100 +X0E C09 C41 SINGLE y 1.414 0.0112 1.414 0.0112 +X0E C39 C40 SINGLE y 1.401 0.0145 1.401 0.0145 +X0E C40 C41 DOUBLE y 1.360 0.0112 1.360 0.0112 +X0E C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +X0E C02 H2 SINGLE n 1.085 0.0150 0.944 0.0162 +X0E C04 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +X0E C05 H4 SINGLE n 1.085 0.0150 0.945 0.0183 +X0E C11 H5 SINGLE n 1.085 0.0150 0.944 0.0108 +X0E C12 H6 SINGLE n 1.085 0.0150 0.943 0.0174 +X0E C16 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +X0E C17 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +X0E C19 H9 SINGLE n 1.085 0.0150 0.944 0.0162 +X0E C20 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +X0E C24 H11 SINGLE n 1.085 0.0150 0.944 0.0108 +X0E C25 H12 SINGLE n 1.085 0.0150 0.943 0.0174 +X0E C27 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +X0E C28 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C30 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C31 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +X0E C35 H17 SINGLE n 1.085 0.0150 0.944 0.0130 +X0E C36 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +X0E C37 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +X0E C38 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C39 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C40 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C41 H23 SINGLE n 1.085 0.0150 0.941 0.0175 +X0E C42 H24 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C43 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C44 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +X0E C45 H27 SINGLE n 1.085 0.0150 0.941 0.0175 +X0E C46 H28 SINGLE n 1.092 0.0100 0.981 0.0141 +X0E C46 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +X0E C49 H30 SINGLE n 1.092 0.0100 0.991 0.0200 +X0E C50 H31 SINGLE n 1.092 0.0100 0.979 0.0110 +X0E C50 H32 SINGLE n 1.092 0.0100 0.979 0.0110 +X0E C57 H33 SINGLE n 1.085 0.0150 0.940 0.0102 +X0E C58 H34 SINGLE n 1.085 0.0150 0.943 0.0157 +X0E C60 H35 SINGLE n 1.085 0.0150 0.943 0.0157 +X0E C61 H36 SINGLE n 1.085 0.0150 0.940 0.0102 +X0E C63 H37 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C63 H38 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C63 H39 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C64 H40 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C64 H41 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C64 H42 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C65 H43 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C65 H44 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E C65 H45 SINGLE n 1.092 0.0100 0.972 0.0176 +X0E N47 H46 SINGLE n 1.013 0.0120 0.885 0.0200 +X0E N52 H47 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X0E C04 C01 C03 120.096 2.08 +X0E C04 C01 H1 119.262 1.50 +X0E C03 C01 H1 120.641 1.50 +X0E C05 C02 C06 120.102 1.61 +X0E C05 C02 H2 119.774 1.50 +X0E C06 C02 H2 120.124 1.50 +X0E C01 C03 C06 120.096 3.00 +X0E C05 C04 C01 119.321 1.50 +X0E C05 C04 H3 120.072 1.50 +X0E C01 C04 H3 120.606 1.50 +X0E C04 C05 C02 120.288 1.50 +X0E C04 C05 H4 119.917 1.50 +X0E C02 C05 H4 119.795 1.50 +X0E C02 C06 C03 120.096 2.08 +X0E C02 C06 C08 119.896 3.00 +X0E C03 C06 C08 120.007 1.87 +X0E C06 C08 N10 116.684 2.16 +X0E C06 C08 C11 121.089 3.00 +X0E N10 C08 C11 122.226 1.50 +X0E C13 C09 C12 118.794 1.50 +X0E C13 C09 C41 119.051 1.50 +X0E C12 C09 C41 122.155 1.50 +X0E C08 C11 C12 119.095 1.50 +X0E C08 C11 H5 120.419 1.50 +X0E C12 C11 H5 120.486 1.50 +X0E C11 C12 C09 119.612 1.50 +X0E C11 C12 H6 120.340 1.50 +X0E C09 C12 H6 120.048 1.50 +X0E N10 C13 C38 118.527 1.50 +X0E N10 C13 C09 122.182 1.50 +X0E C38 C13 C09 119.291 1.50 +X0E C17 C15 C18 120.096 3.00 +X0E C20 C16 C19 120.288 1.50 +X0E C20 C16 H7 119.917 1.50 +X0E C19 C16 H7 119.795 1.50 +X0E C15 C17 C20 120.096 2.08 +X0E C15 C17 H8 120.641 1.50 +X0E C20 C17 H8 119.262 1.50 +X0E C15 C18 C21 120.007 1.87 +X0E C15 C18 C19 120.096 2.08 +X0E C21 C18 C19 119.896 3.00 +X0E C18 C19 C16 120.102 1.61 +X0E C18 C19 H9 120.124 1.50 +X0E C16 C19 H9 119.774 1.50 +X0E C17 C20 C16 119.321 1.50 +X0E C17 C20 H10 120.606 1.50 +X0E C16 C20 H10 120.072 1.50 +X0E N23 C21 C18 116.684 2.16 +X0E N23 C21 C24 122.226 1.50 +X0E C18 C21 C24 121.089 3.00 +X0E C26 C22 C45 119.051 1.50 +X0E C26 C22 C25 118.794 1.50 +X0E C45 C22 C25 122.155 1.50 +X0E C21 C24 C25 119.095 1.50 +X0E C21 C24 H11 120.419 1.50 +X0E C25 C24 H11 120.486 1.50 +X0E C22 C25 C24 119.612 1.50 +X0E C22 C25 H12 120.048 1.50 +X0E C24 C25 H12 120.340 1.50 +X0E C42 C26 N23 118.527 1.50 +X0E C42 C26 C22 119.291 1.50 +X0E N23 C26 C22 122.182 1.50 +X0E C30 C27 C31 119.277 1.50 +X0E C30 C27 H13 120.268 1.50 +X0E C31 C27 H13 120.455 1.50 +X0E N14 C28 C31 123.665 1.50 +X0E N14 C28 H14 117.868 1.86 +X0E C31 C28 H14 118.470 1.50 +X0E C32 C29 C30 121.334 1.50 +X0E C32 C29 N14 116.581 1.50 +X0E C30 C29 N14 122.085 1.50 +X0E C29 C30 C27 119.060 1.50 +X0E C29 C30 H15 120.367 1.50 +X0E C27 C30 H15 120.573 1.50 +X0E C27 C31 C28 118.494 1.50 +X0E C27 C31 H16 120.818 1.50 +X0E C28 C31 H16 120.683 1.50 +X0E C35 C32 N34 121.995 1.50 +X0E C35 C32 C29 121.379 1.50 +X0E N34 C32 C29 116.626 1.50 +X0E C36 C33 C46 122.157 1.50 +X0E C36 C33 C37 117.015 1.50 +X0E C46 C33 C37 120.828 1.50 +X0E C36 C35 C32 119.243 1.50 +X0E C36 C35 H17 120.391 1.50 +X0E C32 C35 H17 120.366 1.50 +X0E C35 C36 C33 120.688 1.50 +X0E C35 C36 H18 119.496 1.50 +X0E C33 C36 H18 119.815 1.50 +X0E C33 C37 N34 123.061 1.50 +X0E C33 C37 H19 118.500 1.50 +X0E N34 C37 H19 118.439 1.50 +X0E C13 C38 C39 120.245 1.50 +X0E C13 C38 H20 119.624 1.50 +X0E C39 C38 H20 120.128 1.50 +X0E C38 C39 C40 120.745 1.50 +X0E C38 C39 H21 119.546 1.50 +X0E C40 C39 H21 119.708 1.50 +X0E C39 C40 C41 120.348 1.50 +X0E C39 C40 H22 119.812 1.50 +X0E C41 C40 H22 119.842 1.50 +X0E C09 C41 C40 120.320 1.50 +X0E C09 C41 H23 119.930 1.50 +X0E C40 C41 H23 119.750 1.50 +X0E C43 C42 C26 120.245 1.50 +X0E C43 C42 H24 120.128 1.50 +X0E C26 C42 H24 119.624 1.50 +X0E C42 C43 C44 120.745 1.50 +X0E C42 C43 H25 119.546 1.50 +X0E C44 C43 H25 119.708 1.50 +X0E C43 C44 C45 120.348 1.50 +X0E C43 C44 H26 119.812 1.50 +X0E C45 C44 H26 119.842 1.50 +X0E C44 C45 C22 120.320 1.50 +X0E C44 C45 H27 119.750 1.50 +X0E C22 C45 H27 119.930 1.50 +X0E N47 C46 C33 113.441 1.50 +X0E N47 C46 H28 108.941 1.50 +X0E N47 C46 H29 108.941 1.50 +X0E C33 C46 H28 108.985 1.50 +X0E C33 C46 H29 108.985 1.50 +X0E H28 C46 H29 107.905 1.50 +X0E N47 C48 C49 116.987 2.36 +X0E N47 C48 O51 122.574 1.50 +X0E C49 C48 O51 120.438 2.59 +X0E C50 C49 N52 110.577 2.04 +X0E C50 C49 C48 110.202 2.67 +X0E C50 C49 H30 108.342 2.27 +X0E N52 C49 C48 110.807 3.00 +X0E N52 C49 H30 108.667 2.08 +X0E C48 C49 H30 107.790 2.84 +X0E C53 C50 C49 113.470 3.00 +X0E C53 C50 H31 108.859 1.50 +X0E C53 C50 H32 108.859 1.50 +X0E C49 C50 H31 108.697 1.50 +X0E C49 C50 H32 108.697 1.50 +X0E H31 C50 H32 107.843 2.16 +X0E C61 C53 C50 121.652 1.50 +X0E C61 C53 C57 116.697 1.50 +X0E C50 C53 C57 121.652 1.50 +X0E N52 C54 O55 109.945 1.50 +X0E N52 C54 O62 124.509 1.50 +X0E O55 C54 O62 125.546 1.50 +X0E C63 C56 C65 111.556 1.74 +X0E C63 C56 C64 111.556 1.74 +X0E C63 C56 O55 107.310 3.00 +X0E C65 C56 C64 111.556 1.74 +X0E C65 C56 O55 107.310 3.00 +X0E C64 C56 O55 107.310 3.00 +X0E C53 C57 C58 119.668 1.50 +X0E C53 C57 H33 120.118 1.50 +X0E C58 C57 H33 120.215 1.50 +X0E N59 C58 C57 123.609 1.50 +X0E N59 C58 H34 118.027 1.50 +X0E C57 C58 H34 118.365 1.50 +X0E C61 C60 N59 123.609 1.50 +X0E C61 C60 H35 118.365 1.50 +X0E N59 C60 H35 118.027 1.50 +X0E C60 C61 C53 119.668 1.50 +X0E C60 C61 H36 120.215 1.50 +X0E C53 C61 H36 120.118 1.50 +X0E C56 C63 H37 109.498 1.50 +X0E C56 C63 H38 109.498 1.50 +X0E C56 C63 H39 109.498 1.50 +X0E H37 C63 H38 109.423 1.92 +X0E H37 C63 H39 109.423 1.92 +X0E H38 C63 H39 109.423 1.92 +X0E C56 C64 H40 109.498 1.50 +X0E C56 C64 H41 109.498 1.50 +X0E C56 C64 H42 109.498 1.50 +X0E H40 C64 H41 109.423 1.92 +X0E H40 C64 H42 109.423 1.92 +X0E H41 C64 H42 109.423 1.92 +X0E C56 C65 H43 109.498 1.50 +X0E C56 C65 H44 109.498 1.50 +X0E C56 C65 H45 109.498 1.50 +X0E H43 C65 H44 109.423 1.92 +X0E H43 C65 H45 109.423 1.92 +X0E H44 C65 H45 109.423 1.92 +X0E C08 N10 C13 118.090 1.50 +X0E C29 N14 C28 117.421 1.50 +X0E C26 N23 C21 118.090 1.50 +X0E C32 N34 C37 117.997 1.50 +X0E C46 N47 C48 122.336 1.50 +X0E C46 N47 H46 118.348 3.00 +X0E C48 N47 H46 119.316 3.00 +X0E C49 N52 C54 121.290 2.87 +X0E C49 N52 H47 119.229 3.00 +X0E C54 N52 H47 119.481 3.00 +X0E C60 N59 C58 116.751 2.24 +X0E C56 O55 C54 120.869 1.50 +X0E N14 IR07 C03 135.586 5.0 +X0E N14 IR07 N23 81.786 5.0 +X0E N14 IR07 N34 81.785 5.0 +X0E N14 IR07 N10 81.786 5.0 +X0E N14 IR07 C15 135.584 5.0 +X0E C03 IR07 N23 135.586 5.0 +X0E C03 IR07 N34 81.793 5.0 +X0E C03 IR07 N10 81.785 5.0 +X0E C03 IR07 C15 81.785 5.0 +X0E N23 IR07 N34 81.785 5.0 +X0E N23 IR07 N10 135.584 5.0 +X0E N23 IR07 C15 81.786 5.0 +X0E N34 IR07 N10 135.586 5.0 +X0E N34 IR07 C15 135.586 5.0 +X0E N10 IR07 C15 81.786 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X0E const_171 C04 C01 C03 C06 0.000 0.0 1 +X0E const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 +X0E const_sp2_sp2_4 H1 C01 C04 H3 0.000 0.0 1 +X0E const_35 C09 C13 C38 C39 0.000 0.0 1 +X0E const_38 N10 C13 C38 H20 0.000 0.0 1 +X0E const_21 C09 C13 N10 C08 0.000 0.0 1 +X0E const_51 C18 C15 C17 C20 0.000 0.0 1 +X0E const_189 C17 C15 C18 C19 0.000 0.0 1 +X0E const_61 C20 C16 C19 C18 0.000 0.0 1 +X0E const_64 H7 C16 C19 H9 0.000 0.0 1 +X0E const_57 C19 C16 C20 C17 0.000 0.0 1 +X0E const_60 H7 C16 C20 H10 0.000 0.0 1 +X0E const_53 C15 C17 C20 C16 0.000 0.0 1 +X0E const_56 H8 C17 C20 H10 0.000 0.0 1 +X0E const_65 C15 C18 C19 C16 0.000 0.0 1 +X0E const_68 C21 C18 C19 H9 0.000 0.0 1 +X0E sp2_sp2_191 C19 C18 C21 C24 180.000 5.0 2 +X0E sp2_sp2_194 C15 C18 C21 N23 180.000 5.0 2 +X0E const_195 N23 C21 C24 C25 0.000 0.0 1 +X0E const_198 C18 C21 C24 H11 0.000 0.0 1 +X0E const_69 C24 C21 N23 C26 0.000 0.0 1 +X0E const_77 C26 C22 C25 C24 0.000 0.0 1 +X0E const_80 C45 C22 C25 H12 0.000 0.0 1 +X0E const_73 C45 C22 C26 C42 0.000 0.0 1 +X0E const_76 C25 C22 C26 N23 0.000 0.0 1 +X0E const_185 C26 C22 C45 C44 0.000 0.0 1 +X0E const_188 C25 C22 C45 H27 0.000 0.0 1 +X0E const_81 C21 C24 C25 C22 0.000 0.0 1 +X0E const_84 H11 C24 C25 H12 0.000 0.0 1 +X0E const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 +X0E const_12 H2 C02 C05 H4 0.000 0.0 1 +X0E const_13 C05 C02 C06 C03 0.000 0.0 1 +X0E const_16 H2 C02 C06 C08 0.000 0.0 1 +X0E const_85 C22 C26 C42 C43 0.000 0.0 1 +X0E const_88 N23 C26 C42 H24 0.000 0.0 1 +X0E const_71 C22 C26 N23 C21 0.000 0.0 1 +X0E const_101 C31 C27 C30 C29 0.000 0.0 1 +X0E const_104 H13 C27 C30 H15 0.000 0.0 1 +X0E const_173 C30 C27 C31 C28 0.000 0.0 1 +X0E const_176 H13 C27 C31 H16 0.000 0.0 1 +X0E const_113 N14 C28 C31 C27 0.000 0.0 1 +X0E const_116 H14 C28 C31 H16 0.000 0.0 1 +X0E const_111 C31 C28 N14 C29 0.000 0.0 1 +X0E const_105 N14 C29 C30 C27 0.000 0.0 1 +X0E const_108 C32 C29 C30 H15 0.000 0.0 1 +X0E sp2_sp2_165 C30 C29 C32 C35 180.000 5.0 2 +X0E sp2_sp2_168 N14 C29 C32 N34 180.000 5.0 2 +X0E const_109 C30 C29 N14 C28 0.000 0.0 1 +X0E const_117 N34 C32 C35 C36 0.000 0.0 1 +X0E const_120 C29 C32 C35 H17 0.000 0.0 1 +X0E const_163 C35 C32 N34 C37 0.000 0.0 1 +X0E const_125 C37 C33 C36 C35 0.000 0.0 1 +X0E const_128 C46 C33 C36 H18 0.000 0.0 1 +X0E const_129 C36 C33 C37 N34 0.000 0.0 1 +X0E const_132 C46 C33 C37 H19 0.000 0.0 1 +X0E sp2_sp3_8 C36 C33 C46 N47 -90.000 20.0 6 +X0E const_121 C32 C35 C36 C33 0.000 0.0 1 +X0E const_124 H17 C35 C36 H18 0.000 0.0 1 +X0E const_17 C01 C03 C06 C02 0.000 0.0 1 +X0E const_133 C33 C37 N34 C32 0.000 0.0 1 +X0E const_39 C13 C38 C39 C40 0.000 0.0 1 +X0E const_42 H20 C38 C39 H21 0.000 0.0 1 +X0E const_43 C38 C39 C40 C41 0.000 0.0 1 +X0E const_46 H21 C39 C40 H22 0.000 0.0 1 +X0E const_47 C39 C40 C41 C09 0.000 0.0 1 +X0E const_50 H22 C40 C41 H23 0.000 0.0 1 +X0E const_89 C26 C42 C43 C44 0.000 0.0 1 +X0E const_92 H24 C42 C43 H25 0.000 0.0 1 +X0E const_93 C42 C43 C44 C45 0.000 0.0 1 +X0E const_96 H25 C43 C44 H26 0.000 0.0 1 +X0E const_97 C43 C44 C45 C22 0.000 0.0 1 +X0E const_100 H26 C44 C45 H27 0.000 0.0 1 +X0E const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 +X0E const_sp2_sp2_8 H3 C04 C05 H4 0.000 0.0 1 +X0E sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +X0E sp2_sp3_25 N47 C48 C49 C50 0.000 20.0 6 +X0E sp2_sp2_151 C49 C48 N47 C46 180.000 5.0 2 +X0E sp2_sp2_154 O51 C48 N47 H46 180.000 5.0 2 +X0E sp3_sp3_10 N52 C49 C50 C53 180.000 10.0 3 +X0E sp2_sp3_19 C54 N52 C49 C50 0.000 20.0 6 +X0E sp2_sp3_14 C61 C53 C50 C49 -90.000 20.0 6 +X0E const_155 C61 C53 C57 C58 0.000 0.0 1 +X0E const_158 C50 C53 C57 H33 0.000 0.0 1 +X0E const_135 C57 C53 C61 C60 0.000 0.0 1 +X0E const_138 C50 C53 C61 H36 0.000 0.0 1 +X0E sp2_sp2_159 O55 C54 N52 C49 180.000 5.0 2 +X0E sp2_sp2_162 O62 C54 N52 H47 180.000 5.0 2 +X0E sp2_sp2_169 N52 C54 O55 C56 180.000 5.0 2 +X0E sp3_sp3_4 C65 C56 C63 H37 60.000 10.0 3 +X0E sp3_sp3_31 C63 C56 C64 H40 60.000 10.0 3 +X0E sp3_sp3_19 C63 C56 C65 H43 180.000 10.0 3 +X0E sp3_sp3_37 C63 C56 O55 C54 180.000 20.0 3 +X0E const_147 C53 C57 C58 N59 0.000 0.0 1 +X0E const_150 H33 C57 C58 H34 0.000 0.0 1 +X0E const_145 C57 C58 N59 C60 0.000 0.0 1 +X0E const_139 N59 C60 C61 C53 0.000 0.0 1 +X0E const_142 H35 C60 C61 H36 0.000 0.0 1 +X0E const_143 C61 C60 N59 C58 0.000 0.0 1 +X0E sp2_sp2_177 C02 C06 C08 C11 180.000 5.0 2 +X0E sp2_sp2_180 C03 C06 C08 N10 180.000 5.0 2 +X0E const_19 C11 C08 N10 C13 0.000 0.0 1 +X0E const_181 N10 C08 C11 C12 0.000 0.0 1 +X0E const_184 C06 C08 C11 H5 0.000 0.0 1 +X0E const_23 C12 C09 C13 N10 0.000 0.0 1 +X0E const_26 C41 C09 C13 C38 0.000 0.0 1 +X0E const_199 C13 C09 C41 C40 0.000 0.0 1 +X0E const_202 C12 C09 C41 H23 0.000 0.0 1 +X0E const_27 C13 C09 C12 C11 0.000 0.0 1 +X0E const_30 C41 C09 C12 H6 0.000 0.0 1 +X0E const_31 C08 C11 C12 C09 0.000 0.0 1 +X0E const_34 H5 C11 C12 H6 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X0E chir_1 C49 N52 C48 C50 negative +X0E chir_2 C56 O55 C63 C65 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X0E plan-1 C01 0.020 +X0E plan-1 C02 0.020 +X0E plan-1 C03 0.020 +X0E plan-1 C04 0.020 +X0E plan-1 C05 0.020 +X0E plan-1 C06 0.020 +X0E plan-1 C08 0.020 +X0E plan-1 H1 0.020 +X0E plan-1 H2 0.020 +X0E plan-1 H3 0.020 +X0E plan-1 H4 0.020 +X0E plan-2 C09 0.020 +X0E plan-2 C12 0.020 +X0E plan-2 C13 0.020 +X0E plan-2 C38 0.020 +X0E plan-2 C39 0.020 +X0E plan-2 C40 0.020 +X0E plan-2 C41 0.020 +X0E plan-2 H20 0.020 +X0E plan-2 H21 0.020 +X0E plan-2 H22 0.020 +X0E plan-2 H23 0.020 +X0E plan-2 N10 0.020 +X0E plan-3 C06 0.020 +X0E plan-3 C08 0.020 +X0E plan-3 C09 0.020 +X0E plan-3 C11 0.020 +X0E plan-3 C12 0.020 +X0E plan-3 C13 0.020 +X0E plan-3 C38 0.020 +X0E plan-3 C41 0.020 +X0E plan-3 H5 0.020 +X0E plan-3 H6 0.020 +X0E plan-3 N10 0.020 +X0E plan-4 C15 0.020 +X0E plan-4 C16 0.020 +X0E plan-4 C17 0.020 +X0E plan-4 C18 0.020 +X0E plan-4 C19 0.020 +X0E plan-4 C20 0.020 +X0E plan-4 C21 0.020 +X0E plan-4 H10 0.020 +X0E plan-4 H7 0.020 +X0E plan-4 H8 0.020 +X0E plan-4 H9 0.020 +X0E plan-5 C18 0.020 +X0E plan-5 C21 0.020 +X0E plan-5 C22 0.020 +X0E plan-5 C24 0.020 +X0E plan-5 C25 0.020 +X0E plan-5 C26 0.020 +X0E plan-5 C42 0.020 +X0E plan-5 C45 0.020 +X0E plan-5 H11 0.020 +X0E plan-5 H12 0.020 +X0E plan-5 N23 0.020 +X0E plan-6 C22 0.020 +X0E plan-6 C25 0.020 +X0E plan-6 C26 0.020 +X0E plan-6 C42 0.020 +X0E plan-6 C43 0.020 +X0E plan-6 C44 0.020 +X0E plan-6 C45 0.020 +X0E plan-6 H24 0.020 +X0E plan-6 H25 0.020 +X0E plan-6 H26 0.020 +X0E plan-6 H27 0.020 +X0E plan-6 N23 0.020 +X0E plan-7 C27 0.020 +X0E plan-7 C28 0.020 +X0E plan-7 C29 0.020 +X0E plan-7 C30 0.020 +X0E plan-7 C31 0.020 +X0E plan-7 C32 0.020 +X0E plan-7 H13 0.020 +X0E plan-7 H14 0.020 +X0E plan-7 H15 0.020 +X0E plan-7 H16 0.020 +X0E plan-7 N14 0.020 +X0E plan-8 C29 0.020 +X0E plan-8 C32 0.020 +X0E plan-8 C33 0.020 +X0E plan-8 C35 0.020 +X0E plan-8 C36 0.020 +X0E plan-8 C37 0.020 +X0E plan-8 C46 0.020 +X0E plan-8 H17 0.020 +X0E plan-8 H18 0.020 +X0E plan-8 H19 0.020 +X0E plan-8 N34 0.020 +X0E plan-9 C50 0.020 +X0E plan-9 C53 0.020 +X0E plan-9 C57 0.020 +X0E plan-9 C58 0.020 +X0E plan-9 C60 0.020 +X0E plan-9 C61 0.020 +X0E plan-9 H33 0.020 +X0E plan-9 H34 0.020 +X0E plan-9 H35 0.020 +X0E plan-9 H36 0.020 +X0E plan-9 N59 0.020 +X0E plan-10 C48 0.020 +X0E plan-10 C49 0.020 +X0E plan-10 N47 0.020 +X0E plan-10 O51 0.020 +X0E plan-11 C54 0.020 +X0E plan-11 N52 0.020 +X0E plan-11 O55 0.020 +X0E plan-11 O62 0.020 +X0E plan-12 C46 0.020 +X0E plan-12 C48 0.020 +X0E plan-12 H46 0.020 +X0E plan-12 N47 0.020 +X0E plan-13 C49 0.020 +X0E plan-13 C54 0.020 +X0E plan-13 H47 0.020 +X0E plan-13 N52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X0E ring-1 C01 YES +X0E ring-1 C02 YES +X0E ring-1 C03 YES +X0E ring-1 C04 YES +X0E ring-1 C05 YES +X0E ring-1 C06 YES +X0E ring-2 C09 YES +X0E ring-2 C13 YES +X0E ring-2 C38 YES +X0E ring-2 C39 YES +X0E ring-2 C40 YES +X0E ring-2 C41 YES +X0E ring-3 C08 YES +X0E ring-3 C09 YES +X0E ring-3 C11 YES +X0E ring-3 C12 YES +X0E ring-3 C13 YES +X0E ring-3 N10 YES +X0E ring-4 C15 YES +X0E ring-4 C16 YES +X0E ring-4 C17 YES +X0E ring-4 C18 YES +X0E ring-4 C19 YES +X0E ring-4 C20 YES +X0E ring-5 C21 YES +X0E ring-5 C22 YES +X0E ring-5 C24 YES +X0E ring-5 C25 YES +X0E ring-5 C26 YES +X0E ring-5 N23 YES +X0E ring-6 C22 YES +X0E ring-6 C26 YES +X0E ring-6 C42 YES +X0E ring-6 C43 YES +X0E ring-6 C44 YES +X0E ring-6 C45 YES +X0E ring-7 C27 YES +X0E ring-7 C28 YES +X0E ring-7 C29 YES +X0E ring-7 C30 YES +X0E ring-7 C31 YES +X0E ring-7 N14 YES +X0E ring-8 C32 YES +X0E ring-8 C33 YES +X0E ring-8 C35 YES +X0E ring-8 C36 YES +X0E ring-8 C37 YES +X0E ring-8 N34 YES +X0E ring-9 C53 YES +X0E ring-9 C57 YES +X0E ring-9 C58 YES +X0E ring-9 C60 YES +X0E ring-9 C61 YES +X0E ring-9 N59 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X0E acedrg 290 "dictionary generator" +X0E acedrg_database 12 "data source" +X0E rdkit 2019.09.1 "Chemoinformatics tool" +X0E servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X0E servalcat 0.4.62 'optimization tool' diff --git a/x/X1C.cif b/x/X1C.cif new file mode 100644 index 0000000000..6564d481e9 --- /dev/null +++ b/x/X1C.cif @@ -0,0 +1,823 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X1C X1C . NON-POLYMER 94 56 . + +data_comp_X1C + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X1C IR07 IR07 IR IR 2.00 -10.811 -33.497 -8.452 +X1C C01 C01 C CR16 0 -8.049 -34.904 -8.148 +X1C C02 C02 C CR16 0 -9.066 -36.122 -5.903 +X1C C03 C03 C CR6 -1 -9.430 -34.871 -7.908 +X1C C04 C04 C CR16 0 -7.196 -35.514 -7.269 +X1C C05 C05 C CR16 0 -7.704 -36.126 -6.152 +X1C C06 C06 C CR6 0 -9.961 -35.508 -6.792 +X1C C08 C08 C CR6 0 -11.439 -35.487 -6.569 +X1C C09 C09 C CR66 0 -14.168 -35.446 -6.179 +X1C C11 C11 C CR16 0 -12.075 -36.543 -5.864 +X1C C12 C12 C CR16 0 -13.421 -36.518 -5.667 +X1C C13 C13 C CR66 0 -13.481 -34.431 -6.889 +X1C C15 C15 C CR6 -1 -10.535 -32.128 -6.989 +X1C C16 C16 C CR16 0 -8.860 -31.218 -4.988 +X1C C17 C17 C CR16 0 -10.934 -32.154 -5.647 +X1C C18 C18 C CR6 0 -9.300 -31.603 -7.336 +X1C C19 C19 C CR16 0 -8.454 -31.166 -6.311 +X1C C20 C20 C CR16 0 -10.095 -31.716 -4.657 +X1C C21 C21 C CR6 0 -8.893 -31.553 -8.770 +X1C C22 C22 C CR66 0 -8.152 -31.457 -11.419 +X1C C24 C24 C CR16 0 -8.201 -30.420 -9.272 +X1C C25 C25 C CR16 0 -7.831 -30.377 -10.581 +X1C C26 C26 C CR66 0 -8.859 -32.550 -10.862 +X1C C27 C27 C CR16 0 -13.355 -36.379 -11.475 +X1C C28 C28 C CR16 0 -11.552 -36.182 -9.974 +X1C C29 C29 C CR6 0 -12.566 -34.244 -10.714 +X1C C30 C30 C CR16 0 -13.460 -35.006 -11.474 +X1C C31 C31 C CR16 0 -12.390 -36.980 -10.713 +X1C C32 C32 C CR6 0 -12.632 -32.749 -10.660 +X1C C33 C33 C CR6 0 -12.713 -30.002 -10.435 +X1C C35 C35 C CR16 0 -13.167 -31.983 -11.693 +X1C C36 C36 C CR16 0 -13.208 -30.610 -11.563 +X1C C37 C37 C CR16 0 -12.199 -30.826 -9.453 +X1C C38 C38 C CH2 0 -12.751 -28.501 -10.253 +X1C C39 C39 C CR16 0 -14.235 -33.354 -7.401 +X1C C40 C40 C CR16 0 -15.584 -33.294 -7.211 +X1C C41 C41 C CR16 0 -16.256 -34.299 -6.508 +X1C C42 C42 C CR16 0 -15.568 -35.357 -6.006 +X1C C43 C43 C CR16 0 -9.181 -33.637 -11.703 +X1C C44 C44 C CR16 0 -8.810 -33.633 -13.015 +X1C C45 C45 C CR16 0 -8.111 -32.551 -13.561 +X1C C46 C46 C CR16 0 -7.792 -31.481 -12.786 +X1C C48 C48 C C 0 -15.118 -27.808 -10.582 +X1C C49 C49 C CH2 0 -16.449 -27.569 -9.897 +X1C C50 C50 C CH2 0 -17.204 -28.864 -9.595 +X1C C51 C51 C CR6 0 -18.665 -28.676 -9.245 +X1C C53 C53 C CR16 0 -19.658 -28.689 -10.215 +X1C C54 C54 C CR16 0 -20.979 -28.516 -9.848 +X1C C56 C56 C CR16 0 -20.427 -28.320 -7.659 +X1C C57 C57 C CR16 0 -19.083 -28.486 -7.935 +X1C N10 N10 N NRD6 0 -12.121 -34.471 -7.098 +X1C N14 N14 N NRD6 0 -11.627 -34.836 -9.943 +X1C N23 N23 N NRD6 0 -9.248 -32.575 -9.542 +X1C N34 N34 N NRD6 0 -12.136 -32.161 -9.552 +X1C N47 N47 N NH1 0 -14.054 -28.020 -9.798 +X1C N55 N55 N NRD6 0 -21.378 -28.332 -8.591 +X1C O52 O52 O O 0 -15.054 -27.842 -11.820 +X1C H1 H1 H H 0 -7.686 -34.489 -8.909 +X1C H2 H2 H H 0 -9.387 -36.551 -5.128 +X1C H3 H3 H H 0 -6.266 -35.519 -7.428 +X1C H4 H4 H H 0 -7.119 -36.550 -5.544 +X1C H5 H5 H H 0 -11.569 -37.260 -5.517 +X1C H6 H6 H H 0 -13.849 -37.208 -5.187 +X1C H7 H7 H H 0 -8.280 -30.912 -4.308 +X1C H8 H8 H H 0 -11.778 -32.494 -5.406 +X1C H9 H9 H H 0 -7.602 -30.817 -6.517 +X1C H10 H10 H H 0 -10.362 -31.752 -3.752 +X1C H11 H11 H H 0 -7.984 -29.702 -8.699 +X1C H12 H12 H H 0 -7.357 -29.636 -10.921 +X1C H13 H13 H H 0 -13.946 -36.900 -11.994 +X1C H14 H14 H H 0 -10.891 -36.601 -9.453 +X1C H15 H15 H H 0 -14.121 -34.587 -11.998 +X1C H16 H16 H H 0 -12.302 -37.918 -10.695 +X1C H17 H17 H H 0 -13.508 -32.391 -12.473 +X1C H18 H18 H H 0 -13.573 -30.086 -12.258 +X1C H19 H19 H H 0 -11.860 -30.420 -8.672 +X1C H20 H20 H H 0 -12.528 -28.068 -11.105 +X1C H21 H21 H H 0 -12.070 -28.236 -9.598 +X1C H22 H22 H H 0 -13.806 -32.673 -7.863 +X1C H23 H23 H H 0 -16.070 -32.564 -7.560 +X1C H24 H24 H H 0 -17.190 -34.244 -6.387 +X1C H25 H25 H H 0 -16.026 -36.027 -5.530 +X1C H26 H26 H H 0 -9.639 -34.371 -11.355 +X1C H27 H27 H H 0 -9.032 -34.370 -13.563 +X1C H28 H28 H H 0 -7.864 -32.563 -14.472 +X1C H29 H29 H H 0 -7.316 -30.761 -13.159 +X1C H30 H30 H H 0 -16.998 -27.011 -10.472 +X1C H31 H31 H H 0 -16.296 -27.090 -9.066 +X1C H32 H32 H H 0 -17.138 -29.455 -10.378 +X1C H33 H33 H H 0 -16.754 -29.321 -8.851 +X1C H34 H34 H H 0 -19.431 -28.815 -11.119 +X1C H35 H35 H H 0 -21.637 -28.527 -10.524 +X1C H36 H36 H H 0 -20.688 -28.191 -6.762 +X1C H37 H37 H H 0 -18.452 -28.469 -7.238 +X1C H38 H38 H H 0 -14.127 -27.908 -8.920 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X1C C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1C C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1C C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1C C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X1C C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X1C C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1C C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X1C C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X1C C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X1C C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X1C C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1C C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1C C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X1C C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1C C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1C C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1C C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X1C C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X1C C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X1C C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X1C C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X1C C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1C C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1C C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1C C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1C C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1C C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1C C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1C C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X1C C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X1C C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1C C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1C C38 C(C[6a]C[6a]2)(NCH)(H)2 +X1C C39 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X1C C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1C C41 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X1C C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X1C C43 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X1C C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1C C45 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X1C C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X1C C48 C(CCHH)(NCH)(O) +X1C C49 C(CC[6a]HH)(CNO)(H)2 +X1C C50 C(C[6a]C[6a]2)(CCHH)(H)2 +X1C C51 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X1C C53 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1C C54 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1C C56 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1C C57 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1C N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X1C N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1C N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X1C N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X1C N47 N(CC[6a]HH)(CCO)(H) +X1C N55 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X1C O52 O(CCN) +X1C H1 H(C[6a]C[6a]2) +X1C H2 H(C[6a]C[6a]2) 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n 1.085 0.0150 0.940 0.0102 +X1C C54 H35 SINGLE n 1.085 0.0150 0.943 0.0157 +X1C C56 H36 SINGLE n 1.085 0.0150 0.943 0.0157 +X1C C57 H37 SINGLE n 1.085 0.0150 0.940 0.0102 +X1C N47 H38 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X1C C04 C01 C03 120.096 2.08 +X1C C04 C01 H1 119.262 1.50 +X1C C03 C01 H1 120.641 1.50 +X1C C05 C02 C06 120.102 1.61 +X1C C05 C02 H2 119.774 1.50 +X1C C06 C02 H2 120.124 1.50 +X1C C01 C03 C06 120.096 3.00 +X1C C01 C04 C05 119.321 1.50 +X1C C01 C04 H3 120.606 1.50 +X1C C05 C04 H3 120.072 1.50 +X1C C04 C05 C02 120.288 1.50 +X1C C04 C05 H4 119.917 1.50 +X1C C02 C05 H4 119.795 1.50 +X1C C03 C06 C02 120.096 2.08 +X1C C03 C06 C08 120.007 1.87 +X1C C02 C06 C08 119.896 3.00 +X1C N10 C08 C06 116.684 2.16 +X1C N10 C08 C11 122.226 1.50 +X1C C06 C08 C11 121.089 3.00 +X1C C13 C09 C42 119.051 1.50 +X1C C13 C09 C12 118.794 1.50 +X1C C42 C09 C12 122.155 1.50 +X1C C08 C11 C12 119.095 1.50 +X1C C08 C11 H5 120.419 1.50 +X1C C12 C11 H5 120.486 1.50 +X1C C09 C12 C11 119.612 1.50 +X1C C09 C12 H6 120.048 1.50 +X1C C11 C12 H6 120.340 1.50 +X1C C39 C13 N10 118.527 1.50 +X1C C39 C13 C09 119.291 1.50 +X1C N10 C13 C09 122.182 1.50 +X1C C18 C15 C17 120.096 3.00 +X1C C19 C16 C20 120.288 1.50 +X1C C19 C16 H7 119.795 1.50 +X1C C20 C16 H7 119.917 1.50 +X1C C15 C17 C20 120.096 2.08 +X1C C15 C17 H8 120.641 1.50 +X1C C20 C17 H8 119.262 1.50 +X1C C21 C18 C15 120.007 1.87 +X1C C21 C18 C19 119.896 3.00 +X1C C15 C18 C19 120.096 2.08 +X1C C18 C19 C16 120.102 1.61 +X1C C18 C19 H9 120.124 1.50 +X1C C16 C19 H9 119.774 1.50 +X1C C17 C20 C16 119.321 1.50 +X1C C17 C20 H10 120.606 1.50 +X1C C16 C20 H10 120.072 1.50 +X1C N23 C21 C24 122.226 1.50 +X1C N23 C21 C18 116.684 2.16 +X1C C24 C21 C18 121.089 3.00 +X1C C46 C22 C26 119.051 1.50 +X1C C46 C22 C25 122.155 1.50 +X1C C26 C22 C25 118.794 1.50 +X1C C25 C24 C21 119.095 1.50 +X1C C25 C24 H11 120.486 1.50 +X1C C21 C24 H11 120.419 1.50 +X1C C22 C25 C24 119.612 1.50 +X1C C22 C25 H12 120.048 1.50 +X1C C24 C25 H12 120.340 1.50 +X1C C43 C26 C22 119.291 1.50 +X1C C43 C26 N23 118.527 1.50 +X1C C22 C26 N23 122.182 1.50 +X1C C30 C27 C31 119.277 1.50 +X1C C30 C27 H13 120.268 1.50 +X1C C31 C27 H13 120.455 1.50 +X1C C31 C28 N14 123.665 1.50 +X1C C31 C28 H14 118.470 1.50 +X1C N14 C28 H14 117.868 1.86 +X1C C30 C29 C32 121.334 1.50 +X1C C30 C29 N14 122.085 1.50 +X1C C32 C29 N14 116.581 1.50 +X1C C27 C30 C29 119.060 1.50 +X1C C27 C30 H15 120.573 1.50 +X1C C29 C30 H15 120.367 1.50 +X1C C27 C31 C28 118.494 1.50 +X1C C27 C31 H16 120.818 1.50 +X1C C28 C31 H16 120.683 1.50 +X1C C35 C32 C29 121.379 1.50 +X1C C35 C32 N34 121.995 1.50 +X1C C29 C32 N34 116.626 1.50 +X1C C36 C33 C38 122.157 1.50 +X1C C36 C33 C37 117.015 1.50 +X1C C38 C33 C37 120.828 1.50 +X1C C36 C35 C32 119.243 1.50 +X1C C36 C35 H17 120.391 1.50 +X1C C32 C35 H17 120.366 1.50 +X1C C35 C36 C33 120.688 1.50 +X1C C35 C36 H18 119.496 1.50 +X1C C33 C36 H18 119.815 1.50 +X1C C33 C37 N34 123.061 1.50 +X1C C33 C37 H19 118.500 1.50 +X1C N34 C37 H19 118.439 1.50 +X1C C33 C38 N47 113.441 1.50 +X1C C33 C38 H20 108.985 1.50 +X1C C33 C38 H21 108.985 1.50 +X1C N47 C38 H20 108.941 1.50 +X1C N47 C38 H21 108.941 1.50 +X1C H20 C38 H21 107.905 1.50 +X1C C40 C39 C13 120.245 1.50 +X1C C40 C39 H22 120.128 1.50 +X1C C13 C39 H22 119.624 1.50 +X1C C39 C40 C41 120.745 1.50 +X1C C39 C40 H23 119.546 1.50 +X1C C41 C40 H23 119.708 1.50 +X1C C40 C41 C42 120.348 1.50 +X1C C40 C41 H24 119.812 1.50 +X1C C42 C41 H24 119.842 1.50 +X1C C41 C42 C09 120.320 1.50 +X1C C41 C42 H25 119.750 1.50 +X1C C09 C42 H25 119.930 1.50 +X1C C44 C43 C26 120.245 1.50 +X1C C44 C43 H26 120.128 1.50 +X1C C26 C43 H26 119.624 1.50 +X1C C45 C44 C43 120.745 1.50 +X1C C45 C44 H27 119.708 1.50 +X1C C43 C44 H27 119.546 1.50 +X1C C44 C45 C46 120.348 1.50 +X1C C44 C45 H28 119.812 1.50 +X1C C46 C45 H28 119.842 1.50 +X1C C45 C46 C22 120.320 1.50 +X1C C45 C46 H29 119.750 1.50 +X1C C22 C46 H29 119.930 1.50 +X1C O52 C48 N47 122.384 1.50 +X1C O52 C48 C49 121.618 1.50 +X1C N47 C48 C49 115.998 2.17 +X1C C48 C49 C50 112.904 3.00 +X1C C48 C49 H30 108.683 1.50 +X1C C48 C49 H31 108.683 1.50 +X1C C50 C49 H30 109.012 1.50 +X1C C50 C49 H31 109.012 1.50 +X1C H30 C49 H31 108.265 1.50 +X1C C51 C50 C49 113.705 2.48 +X1C C51 C50 H32 108.886 1.50 +X1C C51 C50 H33 108.886 1.50 +X1C C49 C50 H32 108.651 1.50 +X1C C49 C50 H33 108.651 1.50 +X1C H32 C50 H33 107.667 2.49 +X1C C53 C51 C50 121.652 3.00 +X1C C53 C51 C57 116.697 1.50 +X1C C50 C51 C57 121.652 3.00 +X1C C54 C53 C51 119.668 1.50 +X1C C54 C53 H34 120.215 1.50 +X1C C51 C53 H34 120.118 1.50 +X1C C53 C54 N55 123.609 1.50 +X1C C53 C54 H35 118.365 1.50 +X1C N55 C54 H35 118.027 1.50 +X1C N55 C56 C57 123.609 1.50 +X1C N55 C56 H36 118.027 1.50 +X1C C57 C56 H36 118.365 1.50 +X1C C51 C57 C56 119.668 1.50 +X1C C51 C57 H37 120.118 1.50 +X1C C56 C57 H37 120.215 1.50 +X1C C13 N10 C08 118.090 1.50 +X1C C29 N14 C28 117.421 1.50 +X1C C26 N23 C21 118.090 1.50 +X1C C32 N34 C37 117.997 1.50 +X1C C38 N47 C48 122.965 2.13 +X1C C38 N47 H38 118.591 3.00 +X1C C48 N47 H38 118.443 2.87 +X1C C54 N55 C56 116.751 2.24 +X1C C15 IR07 N10 90.0 5.0 +X1C C15 IR07 N14 180.0 5.0 +X1C C15 IR07 N34 90.0 5.0 +X1C C15 IR07 C03 90.0 5.0 +X1C C15 IR07 N23 90.0 5.0 +X1C N10 IR07 N14 90.0 5.0 +X1C N10 IR07 N34 90.0 5.0 +X1C N10 IR07 C03 90.0 5.0 +X1C N10 IR07 N23 180.0 5.0 +X1C N14 IR07 N34 90.0 5.0 +X1C N14 IR07 C03 90.0 5.0 +X1C N14 IR07 N23 90.0 5.0 +X1C N34 IR07 C03 180.0 5.0 +X1C N34 IR07 N23 90.0 5.0 +X1C C03 IR07 N23 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X1C const_181 C04 C01 C03 C06 0.000 0.0 1 +X1C const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 +X1C const_sp2_sp2_4 H1 C01 C04 H3 0.000 0.0 1 +X1C const_35 C09 C13 C39 C40 0.000 0.0 1 +X1C const_38 N10 C13 C39 H22 0.000 0.0 1 +X1C const_21 C09 C13 N10 C08 0.000 0.0 1 +X1C const_187 C18 C15 C17 C20 0.000 0.0 1 +X1C const_51 C17 C15 C18 C19 0.000 0.0 1 +X1C const_57 C20 C16 C19 C18 0.000 0.0 1 +X1C const_60 H7 C16 C19 H9 0.000 0.0 1 +X1C const_61 C19 C16 C20 C17 0.000 0.0 1 +X1C const_64 H7 C16 C20 H10 0.000 0.0 1 +X1C const_65 C15 C17 C20 C16 0.000 0.0 1 +X1C const_68 H8 C17 C20 H10 0.000 0.0 1 +X1C const_53 C15 C18 C19 C16 0.000 0.0 1 +X1C const_56 C21 C18 C19 H9 0.000 0.0 1 +X1C sp2_sp2_177 C19 C18 C21 C24 180.000 5.0 2 +X1C sp2_sp2_180 C15 C18 C21 N23 180.000 5.0 2 +X1C const_173 N23 C21 C24 C25 0.000 0.0 1 +X1C const_176 C18 C21 C24 H11 0.000 0.0 1 +X1C const_69 C24 C21 N23 C26 0.000 0.0 1 +X1C const_77 C26 C22 C25 C24 0.000 0.0 1 +X1C const_80 C46 C22 C25 H12 0.000 0.0 1 +X1C const_73 C46 C22 C26 C43 0.000 0.0 1 +X1C const_76 C25 C22 C26 N23 0.000 0.0 1 +X1C const_85 C26 C22 C46 C45 0.000 0.0 1 +X1C const_88 C25 C22 C46 H29 0.000 0.0 1 +X1C const_81 C21 C24 C25 C22 0.000 0.0 1 +X1C const_84 H11 C24 C25 H12 0.000 0.0 1 +X1C const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 +X1C const_12 H2 C02 C05 H4 0.000 0.0 1 +X1C const_13 C05 C02 C06 C03 0.000 0.0 1 +X1C const_16 H2 C02 C06 C08 0.000 0.0 1 +X1C const_101 C22 C26 C43 C44 0.000 0.0 1 +X1C const_104 N23 C26 C43 H26 0.000 0.0 1 +X1C const_71 C22 C26 N23 C21 0.000 0.0 1 +X1C const_105 C31 C27 C30 C29 0.000 0.0 1 +X1C const_108 H13 C27 C30 H15 0.000 0.0 1 +X1C const_155 C30 C27 C31 C28 0.000 0.0 1 +X1C const_158 H13 C27 C31 H16 0.000 0.0 1 +X1C const_117 N14 C28 C31 C27 0.000 0.0 1 +X1C const_120 H14 C28 C31 H16 0.000 0.0 1 +X1C const_115 C31 C28 N14 C29 0.000 0.0 1 +X1C const_109 N14 C29 C30 C27 0.000 0.0 1 +X1C const_112 C32 C29 C30 H15 0.000 0.0 1 +X1C sp2_sp2_159 C30 C29 C32 C35 180.000 5.0 2 +X1C sp2_sp2_162 N14 C29 C32 N34 180.000 5.0 2 +X1C const_113 C30 C29 N14 C28 0.000 0.0 1 +X1C const_121 N34 C32 C35 C36 0.000 0.0 1 +X1C const_124 C29 C32 C35 H17 0.000 0.0 1 +X1C const_163 C35 C32 N34 C37 0.000 0.0 1 +X1C const_129 C37 C33 C36 C35 0.000 0.0 1 +X1C const_132 C38 C33 C36 H18 0.000 0.0 1 +X1C const_133 C36 C33 C37 N34 0.000 0.0 1 +X1C const_136 C38 C33 C37 H19 0.000 0.0 1 +X1C sp2_sp3_2 C36 C33 C38 N47 -90.000 20.0 6 +X1C const_125 C32 C35 C36 C33 0.000 0.0 1 +X1C const_128 H17 C35 C36 H18 0.000 0.0 1 +X1C const_17 C01 C03 C06 C02 0.000 0.0 1 +X1C const_137 C33 C37 N34 C32 0.000 0.0 1 +X1C sp2_sp3_8 C48 N47 C38 C33 120.000 20.0 6 +X1C const_39 C13 C39 C40 C41 0.000 0.0 1 +X1C const_42 H22 C39 C40 H23 0.000 0.0 1 +X1C const_43 C39 C40 C41 C42 0.000 0.0 1 +X1C const_46 H23 C40 C41 H24 0.000 0.0 1 +X1C const_47 C40 C41 C42 C09 0.000 0.0 1 +X1C const_50 H24 C41 C42 H25 0.000 0.0 1 +X1C const_97 C26 C43 C44 C45 0.000 0.0 1 +X1C const_100 H26 C43 C44 H27 0.000 0.0 1 +X1C const_93 C43 C44 C45 C46 0.000 0.0 1 +X1C const_96 H27 C44 C45 H28 0.000 0.0 1 +X1C const_89 C44 C45 C46 C22 0.000 0.0 1 +X1C const_92 H28 C45 C46 H29 0.000 0.0 1 +X1C const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 +X1C const_sp2_sp2_8 H3 C04 C05 H4 0.000 0.0 1 +X1C sp2_sp3_20 O52 C48 C49 C50 120.000 20.0 6 +X1C sp2_sp2_169 C49 C48 N47 C38 180.000 5.0 2 +X1C sp2_sp2_172 O52 C48 N47 H38 180.000 5.0 2 +X1C sp3_sp3_1 C48 C49 C50 C51 180.000 10.0 3 +X1C sp2_sp3_14 C53 C51 C50 C49 -90.000 20.0 6 +X1C const_139 C57 C51 C53 C54 0.000 0.0 1 +X1C const_142 C50 C51 C53 H34 0.000 0.0 1 +X1C const_165 C53 C51 C57 C56 0.000 0.0 1 +X1C const_168 C50 C51 C57 H37 0.000 0.0 1 +X1C const_143 C51 C53 C54 N55 0.000 0.0 1 +X1C const_146 H34 C53 C54 H35 0.000 0.0 1 +X1C const_147 C53 C54 N55 C56 0.000 0.0 1 +X1C const_151 N55 C56 C57 C51 0.000 0.0 1 +X1C const_154 H36 C56 C57 H37 0.000 0.0 1 +X1C const_149 C57 C56 N55 C54 0.000 0.0 1 +X1C sp2_sp2_183 C02 C06 C08 C11 180.000 5.0 2 +X1C sp2_sp2_186 C03 C06 C08 N10 180.000 5.0 2 +X1C const_19 C11 C08 N10 C13 0.000 0.0 1 +X1C const_189 N10 C08 C11 C12 0.000 0.0 1 +X1C const_192 C06 C08 C11 H5 0.000 0.0 1 +X1C const_23 C42 C09 C13 C39 0.000 0.0 1 +X1C const_26 C12 C09 C13 N10 0.000 0.0 1 +X1C const_193 C13 C09 C42 C41 0.000 0.0 1 +X1C const_196 C12 C09 C42 H25 0.000 0.0 1 +X1C const_27 C13 C09 C12 C11 0.000 0.0 1 +X1C const_30 C42 C09 C12 H6 0.000 0.0 1 +X1C const_31 C08 C11 C12 C09 0.000 0.0 1 +X1C const_34 H5 C11 C12 H6 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X1C plan-1 C01 0.020 +X1C plan-1 C02 0.020 +X1C plan-1 C03 0.020 +X1C plan-1 C04 0.020 +X1C plan-1 C05 0.020 +X1C plan-1 C06 0.020 +X1C plan-1 C08 0.020 +X1C plan-1 H1 0.020 +X1C plan-1 H2 0.020 +X1C plan-1 H3 0.020 +X1C plan-1 H4 0.020 +X1C plan-2 C09 0.020 +X1C plan-2 C12 0.020 +X1C plan-2 C13 0.020 +X1C plan-2 C39 0.020 +X1C plan-2 C40 0.020 +X1C plan-2 C41 0.020 +X1C plan-2 C42 0.020 +X1C plan-2 H22 0.020 +X1C plan-2 H23 0.020 +X1C plan-2 H24 0.020 +X1C plan-2 H25 0.020 +X1C plan-2 N10 0.020 +X1C plan-3 C06 0.020 +X1C plan-3 C08 0.020 +X1C plan-3 C09 0.020 +X1C plan-3 C11 0.020 +X1C plan-3 C12 0.020 +X1C plan-3 C13 0.020 +X1C plan-3 C39 0.020 +X1C plan-3 C42 0.020 +X1C plan-3 H5 0.020 +X1C plan-3 H6 0.020 +X1C plan-3 N10 0.020 +X1C plan-4 C15 0.020 +X1C plan-4 C16 0.020 +X1C plan-4 C17 0.020 +X1C plan-4 C18 0.020 +X1C plan-4 C19 0.020 +X1C plan-4 C20 0.020 +X1C plan-4 C21 0.020 +X1C plan-4 H10 0.020 +X1C plan-4 H7 0.020 +X1C plan-4 H8 0.020 +X1C plan-4 H9 0.020 +X1C plan-5 C18 0.020 +X1C plan-5 C21 0.020 +X1C plan-5 C22 0.020 +X1C plan-5 C24 0.020 +X1C plan-5 C25 0.020 +X1C plan-5 C26 0.020 +X1C plan-5 C43 0.020 +X1C plan-5 C46 0.020 +X1C plan-5 H11 0.020 +X1C plan-5 H12 0.020 +X1C plan-5 N23 0.020 +X1C plan-6 C22 0.020 +X1C plan-6 C25 0.020 +X1C plan-6 C26 0.020 +X1C plan-6 C43 0.020 +X1C plan-6 C44 0.020 +X1C plan-6 C45 0.020 +X1C plan-6 C46 0.020 +X1C plan-6 H26 0.020 +X1C plan-6 H27 0.020 +X1C plan-6 H28 0.020 +X1C plan-6 H29 0.020 +X1C plan-6 N23 0.020 +X1C plan-7 C27 0.020 +X1C plan-7 C28 0.020 +X1C plan-7 C29 0.020 +X1C plan-7 C30 0.020 +X1C plan-7 C31 0.020 +X1C plan-7 C32 0.020 +X1C plan-7 H13 0.020 +X1C plan-7 H14 0.020 +X1C plan-7 H15 0.020 +X1C plan-7 H16 0.020 +X1C plan-7 N14 0.020 +X1C plan-8 C29 0.020 +X1C plan-8 C32 0.020 +X1C plan-8 C33 0.020 +X1C plan-8 C35 0.020 +X1C plan-8 C36 0.020 +X1C plan-8 C37 0.020 +X1C plan-8 C38 0.020 +X1C plan-8 H17 0.020 +X1C plan-8 H18 0.020 +X1C plan-8 H19 0.020 +X1C plan-8 N34 0.020 +X1C plan-9 C50 0.020 +X1C plan-9 C51 0.020 +X1C plan-9 C53 0.020 +X1C plan-9 C54 0.020 +X1C plan-9 C56 0.020 +X1C plan-9 C57 0.020 +X1C plan-9 H34 0.020 +X1C plan-9 H35 0.020 +X1C plan-9 H36 0.020 +X1C plan-9 H37 0.020 +X1C plan-9 N55 0.020 +X1C plan-10 C48 0.020 +X1C plan-10 C49 0.020 +X1C plan-10 N47 0.020 +X1C plan-10 O52 0.020 +X1C plan-11 C38 0.020 +X1C plan-11 C48 0.020 +X1C plan-11 H38 0.020 +X1C plan-11 N47 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X1C ring-1 C01 YES +X1C ring-1 C02 YES +X1C ring-1 C03 YES +X1C ring-1 C04 YES +X1C ring-1 C05 YES +X1C ring-1 C06 YES +X1C ring-2 C09 YES +X1C ring-2 C13 YES +X1C ring-2 C39 YES +X1C ring-2 C40 YES +X1C ring-2 C41 YES +X1C ring-2 C42 YES +X1C ring-3 C08 YES +X1C ring-3 C09 YES +X1C ring-3 C11 YES +X1C ring-3 C12 YES +X1C ring-3 C13 YES +X1C ring-3 N10 YES +X1C ring-4 C15 YES +X1C ring-4 C16 YES +X1C ring-4 C17 YES +X1C ring-4 C18 YES +X1C ring-4 C19 YES +X1C ring-4 C20 YES +X1C ring-5 C21 YES +X1C ring-5 C22 YES +X1C ring-5 C24 YES +X1C ring-5 C25 YES +X1C ring-5 C26 YES +X1C ring-5 N23 YES +X1C ring-6 C22 YES +X1C ring-6 C26 YES +X1C ring-6 C43 YES +X1C ring-6 C44 YES +X1C ring-6 C45 YES +X1C ring-6 C46 YES +X1C ring-7 C27 YES +X1C ring-7 C28 YES +X1C ring-7 C29 YES +X1C ring-7 C30 YES +X1C ring-7 C31 YES +X1C ring-7 N14 YES +X1C ring-8 C32 YES +X1C ring-8 C33 YES +X1C ring-8 C35 YES +X1C ring-8 C36 YES +X1C ring-8 C37 YES +X1C ring-8 N34 YES +X1C ring-9 C51 YES +X1C ring-9 C53 YES +X1C ring-9 C54 YES +X1C ring-9 C56 YES +X1C ring-9 C57 YES +X1C ring-9 N55 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X1C acedrg 290 "dictionary generator" +X1C acedrg_database 12 "data source" +X1C rdkit 2019.09.1 "Chemoinformatics tool" +X1C servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X1C servalcat 0.4.62 'optimization tool' diff --git a/x/X1I.cif b/x/X1I.cif new file mode 100644 index 0000000000..6039c14741 --- /dev/null +++ b/x/X1I.cif @@ -0,0 +1,803 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X1I X1I . NON-POLYMER 97 60 . + +data_comp_X1I + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X1I IR07 IR07 IR IR 2.00 -26.661 -17.095 -8.265 +X1I C01 C01 C CR16 0 -24.087 -15.806 -9.551 +X1I C02 C02 C CR6 0 -25.707 -15.423 -11.726 +X1I C03 C03 C CR6 -1 -25.284 -16.504 -9.621 +X1I C04 C04 C CR6 0 -23.718 -14.928 -10.544 +X1I C05 C05 C CR16 0 -24.519 -14.728 -11.641 +X1I C06 C06 C CR6 0 -26.084 -16.322 -10.736 +X1I C09 C09 C CR6 0 -27.373 -17.063 -10.820 +X1I C11 C11 C CR16 0 -29.764 -18.391 -10.835 +X1I C13 C13 C CR16 0 -27.742 -17.811 -11.935 +X1I C14 C14 C CR16 0 -28.956 -18.469 -11.940 +X1I C15 C15 C CR16 0 -29.336 -17.642 -9.765 +X1I C17 C17 C CR6 -1 -26.955 -15.116 -7.951 +X1I C18 C18 C CR16 0 -27.914 -13.128 -6.233 +X1I C19 C19 C CR16 0 -27.989 -14.269 -8.332 +X1I C20 C20 C CR6 0 -26.387 -14.935 -6.702 +X1I C21 C21 C CR6 0 -26.879 -13.954 -5.848 +X1I C22 C22 C CR6 0 -28.462 -13.298 -7.480 +X1I C23 C23 C CR6 0 -25.268 -15.834 -6.297 +X1I C26 C26 C CR16 0 -23.261 -17.577 -5.650 +X1I C28 C28 C CR16 0 -24.092 -15.357 -5.724 +X1I C29 C29 C CR16 0 -23.092 -16.244 -5.384 +X1I C30 C30 C CR16 0 -24.434 -17.981 -6.241 +X1I C31 C31 C CR16 0 -29.366 -19.491 -4.995 +X1I C32 C32 C CR16 0 -28.840 -17.408 -5.970 +X1I C33 C33 C CR6 0 -28.068 -19.316 -6.995 +X1I C34 C34 C CR16 0 -28.653 -20.101 -6.005 +X1I C35 C35 C CR16 0 -29.461 -18.123 -4.973 +X1I C36 C36 C CR6 0 -27.266 -19.903 -8.105 +X1I C37 C37 C CR6 0 -25.662 -20.874 -10.125 +X1I C39 C39 C CR16 0 -27.634 -21.070 -8.768 +X1I C40 C40 C CR16 0 -26.828 -21.541 -9.788 +X1I C41 C41 C CR16 0 -25.378 -19.706 -9.429 +X1I C42 C42 C C1 0 -24.777 -21.346 -11.203 +X1I C44 C44 C C 0 -22.575 -21.638 -10.414 +X1I C45 C45 C CH1 0 -21.098 -21.541 -10.774 +X1I C46 C46 C CH2 0 -20.507 -22.941 -11.065 +X1I C47 C47 C CR6 0 -19.013 -23.024 -11.255 +X1I C49 C49 C CR16 0 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H25 H H 0 -18.509 -23.507 -9.350 +X1I H26 H26 H H 0 -18.952 -22.588 -13.236 +X1I H27 H27 H H 0 -16.667 -22.743 -13.469 +X1I H28 H28 H H 0 -18.860 -16.728 -11.233 +X1I H29 H29 H H 0 -17.279 -16.885 -11.287 +X1I H30 H30 H H 0 -18.063 -17.152 -9.932 +X1I H31 H31 H H 0 -17.057 -19.413 -9.746 +X1I H32 H32 H H 0 -16.300 -19.361 -11.139 +X1I H33 H33 H H 0 -17.353 -20.512 -10.845 +X1I H34 H34 H H 0 -18.564 -19.824 -12.991 +X1I H35 H35 H H 0 -17.561 -18.614 -13.223 +X1I H36 H36 H H 0 -19.124 -18.349 -13.123 +X1I H37 H37 H H 0 -20.414 -21.300 -8.920 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X1I C01 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +X1I C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +X1I C04 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +X1I C05 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X1I C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1I C09 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +X1I C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X1I C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1I C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +X1I C18 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X1I C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C20 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1I C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +X1I C22 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +X1I C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +X1I C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C28 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X1I C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1I C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1I C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1I C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1I C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C36 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1I C37 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHN){1|C<3>,1|H<1>} +X1I C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|N<2>,3|C<3>} +X1I C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1I C41 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1I C42 C(C[6a]C[6a]2)(NC)(H) +X1I C44 C(CCHN)(NC)(O) +X1I C45 C(CC[6a]HH)(CNO)(NCH)(H) +X1I C46 C(C[6a]C[6a]2)(CCHN)(H)2 +X1I C47 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X1I C49 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1I C50 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C51 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1I C52 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1I C55 C(NCH)(OC)(O) +X1I C57 C(CH3)3(OC) +X1I C59 C(CCCO)(H)3 +X1I C60 C(CCCO)(H)3 +X1I C61 C(CCCO)(H)3 +X1I F08 F(C[6a]C[6a]2) +X1I F10 F(C[6a]C[6a]2) +X1I F24 F(C[6a]C[6a]2) +X1I F25 F(C[6a]C[6a]2) +X1I N12 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +X1I N16 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1I N27 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +X1I N38 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +X1I N43 N(CC[6a]H)(CCO) +X1I N53 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X1I N54 N(CCCH)(COO)(H) +X1I O48 O(CCN) +X1I O56 O(CC3)(CNO) +X1I O58 O(CNO) +X1I H1 H(C[6a]C[6a]2) +X1I H2 H(C[6a]C[6a]2) +X1I H3 H(C[6a]C[6a]2) +X1I H4 H(C[6a]C[6a]2) +X1I H5 H(C[6a]C[6a]2) +X1I H6 H(C[6a]C[6a]N[6a]) +X1I H7 H(C[6a]C[6a]2) +X1I H8 H(C[6a]C[6a]2) +X1I H9 H(C[6a]C[6a]2) +X1I H10 H(C[6a]C[6a]2) +X1I H11 H(C[6a]C[6a]2) +X1I H12 H(C[6a]C[6a]N[6a]) +X1I H13 H(C[6a]C[6a]2) +X1I H14 H(C[6a]C[6a]N[6a]) 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y 1.383 0.0194 1.383 0.0194 +X1I C22 F25 SINGLE n 1.360 0.0122 1.360 0.0122 +X1I C19 C22 SINGLE y 1.376 0.0108 1.376 0.0108 +X1I C17 C19 DOUBLE y 1.391 0.0200 1.391 0.0200 +X1I C33 C36 SINGLE n 1.483 0.0121 1.483 0.0121 +X1I C18 C22 DOUBLE y 1.372 0.0100 1.372 0.0100 +X1I C17 C20 SINGLE y 1.391 0.0200 1.391 0.0200 +X1I C33 N16 DOUBLE y 1.344 0.0153 1.344 0.0153 +X1I C33 C34 SINGLE y 1.384 0.0155 1.384 0.0155 +X1I C32 N16 SINGLE y 1.341 0.0174 1.341 0.0174 +X1I C18 C21 SINGLE y 1.378 0.0100 1.378 0.0100 +X1I C30 N27 SINGLE y 1.341 0.0161 1.341 0.0161 +X1I C23 N27 DOUBLE y 1.348 0.0131 1.348 0.0131 +X1I C20 C21 DOUBLE y 1.386 0.0104 1.386 0.0104 +X1I C20 C23 SINGLE n 1.488 0.0100 1.488 0.0100 +X1I C31 C34 DOUBLE y 1.379 0.0146 1.379 0.0146 +X1I C26 C30 DOUBLE y 1.376 0.0147 1.376 0.0147 +X1I C21 F24 SINGLE n 1.356 0.0143 1.356 0.0143 +X1I C23 C28 SINGLE y 1.389 0.0116 1.389 0.0116 +X1I C32 C35 DOUBLE y 1.376 0.0147 1.376 0.0147 +X1I C31 C35 SINGLE y 1.373 0.0140 1.373 0.0140 +X1I C26 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +X1I C28 C29 DOUBLE y 1.380 0.0125 1.380 0.0125 +X1I C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +X1I C05 H2 SINGLE n 1.085 0.0150 0.927 0.0200 +X1I C11 H3 SINGLE n 1.085 0.0150 0.943 0.0187 +X1I C13 H4 SINGLE n 1.085 0.0150 0.943 0.0188 +X1I C14 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +X1I C15 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +X1I C18 H7 SINGLE n 1.085 0.0150 0.927 0.0200 +X1I C19 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +X1I C26 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +X1I C28 H10 SINGLE n 1.085 0.0150 0.943 0.0188 +X1I C29 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +X1I C30 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +X1I C31 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +X1I C32 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X1I C34 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X1I C35 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +X1I C39 H17 SINGLE n 1.085 0.0150 0.943 0.0182 +X1I C40 H18 SINGLE n 1.085 0.0150 0.942 0.0169 +X1I C41 H19 SINGLE n 1.085 0.0150 0.935 0.0108 +X1I C42 H20 SINGLE n 1.085 0.0150 0.943 0.0189 +X1I C45 H21 SINGLE n 1.092 0.0100 0.991 0.0200 +X1I C46 H22 SINGLE n 1.092 0.0100 0.979 0.0110 +X1I C46 H23 SINGLE n 1.092 0.0100 0.979 0.0110 +X1I C49 H24 SINGLE n 1.085 0.0150 0.943 0.0157 +X1I C50 H25 SINGLE n 1.085 0.0150 0.940 0.0102 +X1I C51 H26 SINGLE n 1.085 0.0150 0.940 0.0102 +X1I C52 H27 SINGLE n 1.085 0.0150 0.943 0.0157 +X1I C59 H28 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C59 H29 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C59 H30 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C60 H31 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C60 H32 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C60 H33 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C61 H34 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C61 H35 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I C61 H36 SINGLE n 1.092 0.0100 0.972 0.0176 +X1I N54 H37 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X1I C04 C01 C03 120.651 2.08 +X1I C04 C01 H1 118.985 1.50 +X1I C03 C01 H1 120.364 1.50 +X1I F10 C02 C05 118.608 1.50 +X1I F10 C02 C06 120.735 1.50 +X1I C05 C02 C06 120.656 1.61 +X1I C06 C03 C01 120.651 3.00 +X1I C05 C04 F08 119.583 1.50 +X1I C05 C04 C01 119.875 1.50 +X1I F08 C04 C01 120.542 2.71 +X1I C02 C05 C04 117.517 1.50 +X1I C02 C05 H2 121.154 1.50 +X1I C04 C05 H2 121.329 1.50 +X1I C02 C06 C09 119.775 1.50 +X1I C02 C06 C03 120.651 2.08 +X1I C09 C06 C03 119.575 1.87 +X1I C13 C09 C06 121.708 1.50 +X1I C13 C09 N12 121.448 1.50 +X1I C06 C09 N12 116.843 1.81 +X1I C14 C11 C15 118.490 1.50 +X1I C14 C11 H3 120.818 1.50 +X1I C15 C11 H3 120.683 1.50 +X1I C14 C13 C09 119.290 1.50 +X1I C14 C13 H4 120.508 1.50 +X1I C09 C13 H4 120.202 1.50 +X1I C13 C14 C11 119.268 1.50 +X1I C13 C14 H5 120.272 1.50 +X1I C11 C14 H5 120.459 1.50 +X1I C11 C15 N12 123.660 1.50 +X1I C11 C15 H6 118.470 1.50 +X1I N12 C15 H6 117.868 1.86 +X1I C19 C17 C20 120.651 3.00 +X1I C22 C18 C21 117.517 1.50 +X1I C22 C18 H7 121.329 1.50 +X1I C21 C18 H7 121.154 1.50 +X1I C22 C19 C17 120.651 2.08 +X1I C22 C19 H8 118.985 1.50 +X1I C17 C19 H8 120.364 1.50 +X1I C17 C20 C21 120.651 2.08 +X1I C17 C20 C23 119.575 1.87 +X1I C21 C20 C23 119.775 1.50 +X1I C18 C21 C20 120.656 1.61 +X1I C18 C21 F24 118.608 1.50 +X1I C20 C21 F24 120.735 1.50 +X1I F25 C22 C19 120.542 2.71 +X1I F25 C22 C18 119.583 1.50 +X1I C19 C22 C18 119.875 1.50 +X1I N27 C23 C20 116.843 1.81 +X1I N27 C23 C28 121.448 1.50 +X1I C20 C23 C28 121.708 1.50 +X1I C30 C26 C29 118.490 1.50 +X1I C30 C26 H9 120.683 1.50 +X1I C29 C26 H9 120.818 1.50 +X1I C23 C28 C29 119.290 1.50 +X1I C23 C28 H10 120.202 1.50 +X1I C29 C28 H10 120.508 1.50 +X1I C26 C29 C28 119.268 1.50 +X1I C26 C29 H11 120.459 1.50 +X1I C28 C29 H11 120.272 1.50 +X1I N27 C30 C26 123.660 1.50 +X1I N27 C30 H12 117.868 1.86 +X1I C26 C30 H12 118.470 1.50 +X1I C34 C31 C35 119.277 1.50 +X1I C34 C31 H13 120.268 1.50 +X1I C35 C31 H13 120.455 1.50 +X1I N16 C32 C35 123.665 1.50 +X1I N16 C32 H14 117.868 1.86 +X1I C35 C32 H14 118.470 1.50 +X1I C36 C33 N16 116.581 1.50 +X1I C36 C33 C34 121.334 1.50 +X1I N16 C33 C34 122.085 1.50 +X1I C33 C34 C31 119.060 1.50 +X1I C33 C34 H15 120.367 1.50 +X1I C31 C34 H15 120.573 1.50 +X1I C32 C35 C31 118.494 1.50 +X1I C32 C35 H16 120.683 1.50 +X1I C31 C35 H16 120.818 1.50 +X1I N38 C36 C39 121.986 1.50 +X1I N38 C36 C33 116.631 1.50 +X1I C39 C36 C33 121.384 1.50 +X1I C42 C37 C41 120.148 1.50 +X1I C42 C37 C40 122.473 1.50 +X1I C41 C37 C40 117.388 1.50 +X1I C40 C39 C36 119.233 1.50 +X1I C40 C39 H17 120.396 1.50 +X1I C36 C39 H17 120.371 1.50 +X1I C37 C40 C39 120.612 1.50 +X1I C37 C40 H18 119.963 1.50 +X1I C39 C40 H18 119.424 1.50 +X1I C37 C41 N38 122.793 1.50 +X1I C37 C41 H19 118.733 1.50 +X1I N38 C41 H19 118.475 1.50 +X1I N43 C42 C37 122.610 3.00 +X1I N43 C42 H20 118.386 3.00 +X1I C37 C42 H20 119.004 1.50 +X1I N43 C44 C45 119.423 3.00 +X1I N43 C44 O48 121.829 3.00 +X1I C45 C44 O48 118.748 1.60 +X1I C44 C45 C46 110.408 3.00 +X1I C44 C45 N54 110.674 3.00 +X1I C44 C45 H21 107.830 1.50 +X1I C46 C45 N54 110.577 2.04 +X1I C46 C45 H21 108.342 2.27 +X1I N54 C45 H21 108.667 2.08 +X1I C47 C46 C45 113.470 3.00 +X1I C47 C46 H22 108.859 1.50 +X1I C47 C46 H23 108.859 1.50 +X1I C45 C46 H22 108.697 1.50 +X1I C45 C46 H23 108.697 1.50 +X1I H22 C46 H23 107.843 2.16 +X1I C51 C47 C46 121.652 1.50 +X1I C51 C47 C50 116.697 1.50 +X1I C46 C47 C50 121.652 1.50 +X1I N53 C49 C50 123.609 1.50 +X1I N53 C49 H24 118.027 1.50 +X1I C50 C49 H24 118.365 1.50 +X1I C47 C50 C49 119.668 1.50 +X1I C47 C50 H25 120.118 1.50 +X1I C49 C50 H25 120.215 1.50 +X1I C52 C51 C47 119.668 1.50 +X1I C52 C51 H26 120.215 1.50 +X1I C47 C51 H26 120.118 1.50 +X1I C51 C52 N53 123.609 1.50 +X1I C51 C52 H27 118.365 1.50 +X1I N53 C52 H27 118.027 1.50 +X1I O56 C55 N54 109.945 1.50 +X1I O56 C55 O58 125.546 1.50 +X1I N54 C55 O58 124.509 1.50 +X1I C61 C57 C60 111.556 1.74 +X1I C61 C57 O56 107.310 3.00 +X1I C61 C57 C59 111.556 1.74 +X1I C60 C57 O56 107.310 3.00 +X1I C60 C57 C59 111.556 1.74 +X1I O56 C57 C59 107.310 3.00 +X1I C57 C59 H28 109.498 1.50 +X1I C57 C59 H29 109.498 1.50 +X1I C57 C59 H30 109.498 1.50 +X1I H28 C59 H29 109.423 1.92 +X1I H28 C59 H30 109.423 1.92 +X1I H29 C59 H30 109.423 1.92 +X1I C57 C60 H31 109.498 1.50 +X1I C57 C60 H32 109.498 1.50 +X1I C57 C60 H33 109.498 1.50 +X1I H31 C60 H32 109.423 1.92 +X1I H31 C60 H33 109.423 1.92 +X1I H32 C60 H33 109.423 1.92 +X1I C57 C61 H34 109.498 1.50 +X1I C57 C61 H35 109.498 1.50 +X1I C57 C61 H36 109.498 1.50 +X1I H34 C61 H35 109.423 1.92 +X1I H34 C61 H36 109.423 1.92 +X1I H35 C61 H36 109.423 1.92 +X1I C09 N12 C15 117.855 1.50 +X1I C33 N16 C32 117.421 1.50 +X1I C30 N27 C23 117.855 1.50 +X1I C41 N38 C36 117.988 1.50 +X1I C42 N43 C44 123.374 3.00 +X1I C52 N53 C49 116.751 2.24 +X1I C45 N54 C55 121.290 2.87 +X1I C45 N54 H37 119.229 3.00 +X1I C55 N54 H37 119.481 3.00 +X1I C57 O56 C55 120.869 1.50 +X1I C03 IR07 N12 87.516 7.246 +X1I C03 IR07 N16 172.9 3.317 +X1I C03 IR07 N27 87.516 7.246 +X1I C03 IR07 N38 97.339 4.177 +X1I C03 IR07 C17 88.152 2.823 +X1I N12 IR07 N16 92.707 4.984 +X1I N12 IR07 N27 172.638 2.235 +X1I N12 IR07 N38 92.707 4.984 +X1I N12 IR07 C17 87.516 7.246 +X1I N16 IR07 N27 92.707 4.984 +X1I N16 IR07 N38 77.379 5.808 +X1I N16 IR07 C17 97.339 4.177 +X1I N27 IR07 N38 92.707 4.984 +X1I N27 IR07 C17 87.516 7.246 +X1I N38 IR07 C17 172.9 3.317 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X1I const_139 C04 C01 C03 C06 0.000 0.0 1 +X1I const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 +X1I const_sp2_sp2_4 H1 C01 C04 F08 0.000 0.0 1 +X1I const_35 C11 C15 N12 C09 0.000 0.0 1 +X1I const_37 C20 C17 C19 C22 0.000 0.0 1 +X1I const_153 C19 C17 C20 C21 0.000 0.0 1 +X1I const_47 C22 C18 C21 C20 0.000 0.0 1 +X1I const_50 H7 C18 C21 F24 0.000 0.0 1 +X1I const_43 C21 C18 C22 C19 0.000 0.0 1 +X1I const_46 H7 C18 C22 F25 0.000 0.0 1 +X1I const_39 C17 C19 C22 C18 0.000 0.0 1 +X1I const_42 H8 C19 C22 F25 0.000 0.0 1 +X1I const_51 C17 C20 C21 C18 0.000 0.0 1 +X1I const_54 C23 C20 C21 F24 0.000 0.0 1 +X1I sp2_sp2_155 C21 C20 C23 C28 180.000 5.0 2 +X1I sp2_sp2_158 C17 C20 C23 N27 180.000 5.0 2 +X1I const_159 N27 C23 C28 C29 0.000 0.0 1 +X1I const_162 C20 C23 C28 H10 0.000 0.0 1 +X1I const_55 C28 C23 N27 C30 0.000 0.0 1 +X1I const_63 C30 C26 C29 C28 0.000 0.0 1 +X1I const_66 H9 C26 C29 H11 0.000 0.0 1 +X1I const_59 C29 C26 C30 N27 0.000 0.0 1 +X1I const_62 H9 C26 C30 H12 0.000 0.0 1 +X1I const_67 C23 C28 C29 C26 0.000 0.0 1 +X1I const_70 H10 C28 C29 H11 0.000 0.0 1 +X1I const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 +X1I const_12 F10 C02 C05 H2 0.000 0.0 1 +X1I const_13 C05 C02 C06 C03 0.000 0.0 1 +X1I const_16 F10 C02 C06 C09 0.000 0.0 1 +X1I const_57 C26 C30 N27 C23 0.000 0.0 1 +X1I const_71 C35 C31 C34 C33 0.000 0.0 1 +X1I const_74 H13 C31 C34 H15 0.000 0.0 1 +X1I const_163 C34 C31 C35 C32 0.000 0.0 1 +X1I const_166 H13 C31 C35 H16 0.000 0.0 1 +X1I const_83 N16 C32 C35 C31 0.000 0.0 1 +X1I const_86 H14 C32 C35 H16 0.000 0.0 1 +X1I const_81 C35 C32 N16 C33 0.000 0.0 1 +X1I const_75 N16 C33 C34 C31 0.000 0.0 1 +X1I const_78 C36 C33 C34 H15 0.000 0.0 1 +X1I sp2_sp2_149 C34 C33 C36 C39 180.000 5.0 2 +X1I sp2_sp2_152 N16 C33 C36 N38 180.000 5.0 2 +X1I const_79 C34 C33 N16 C32 0.000 0.0 1 +X1I const_145 N38 C36 C39 C40 0.000 0.0 1 +X1I const_148 C33 C36 C39 H17 0.000 0.0 1 +X1I const_87 C39 C36 N38 C41 0.000 0.0 1 +X1I const_95 C41 C37 C40 C39 0.000 0.0 1 +X1I const_98 C42 C37 C40 H18 0.000 0.0 1 +X1I const_91 C40 C37 C41 N38 0.000 0.0 1 +X1I const_94 C42 C37 C41 H19 0.000 0.0 1 +X1I sp2_sp2_121 C41 C37 C42 N43 180.000 5.0 2 +X1I sp2_sp2_124 C40 C37 C42 H20 180.000 5.0 2 +X1I const_99 C36 C39 C40 C37 0.000 0.0 1 +X1I const_102 H17 C39 C40 H18 0.000 0.0 1 +X1I const_17 C01 C03 C06 C02 0.000 0.0 1 +X1I const_89 C37 C41 N38 C36 0.000 0.0 1 +X1I sp2_sp2_119 C37 C42 N43 C44 180.000 5.0 2 +X1I sp2_sp3_1 N43 C44 C45 C46 0.000 20.0 6 +X1I sp2_sp2_125 C45 C44 N43 C42 180.000 5.0 2 +X1I sp3_sp3_31 C44 C45 C46 C47 180.000 10.0 3 +X1I sp2_sp3_13 C55 N54 C45 C44 0.000 20.0 6 +X1I sp2_sp3_8 C51 C47 C46 C45 -90.000 20.0 6 +X1I const_133 C51 C47 C50 C49 0.000 0.0 1 +X1I const_136 C46 C47 C50 H25 0.000 0.0 1 +X1I const_103 C50 C47 C51 C52 0.000 0.0 1 +X1I const_106 C46 C47 C51 H26 0.000 0.0 1 +X1I const_115 N53 C49 C50 C47 0.000 0.0 1 +X1I const_118 H24 C49 C50 H25 0.000 0.0 1 +X1I const_113 C50 C49 N53 C52 0.000 0.0 1 +X1I const_107 C47 C51 C52 N53 0.000 0.0 1 +X1I const_110 H26 C51 C52 H27 0.000 0.0 1 +X1I const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 +X1I const_sp2_sp2_8 F08 C04 C05 H2 0.000 0.0 1 +X1I const_111 C51 C52 N53 C49 0.000 0.0 1 +X1I sp2_sp2_141 O56 C55 N54 C45 180.000 5.0 2 +X1I sp2_sp2_144 O58 C55 N54 H37 180.000 5.0 2 +X1I sp2_sp2_137 N54 C55 O56 C57 180.000 5.0 2 +X1I sp3_sp3_25 C61 C57 C59 H28 60.000 10.0 3 +X1I sp3_sp3_10 C61 C57 C60 H31 180.000 10.0 3 +X1I sp3_sp3_4 C60 C57 C61 H34 60.000 10.0 3 +X1I sp3_sp3_19 C61 C57 O56 C55 180.000 20.0 3 +X1I sp2_sp2_127 C02 C06 C09 C13 180.000 5.0 2 +X1I sp2_sp2_130 C03 C06 C09 N12 180.000 5.0 2 +X1I const_131 C13 C09 N12 C15 0.000 0.0 1 +X1I const_19 N12 C09 C13 C14 0.000 0.0 1 +X1I const_22 C06 C09 C13 H4 0.000 0.0 1 +X1I const_31 C14 C11 C15 N12 0.000 0.0 1 +X1I const_34 H3 C11 C15 H6 0.000 0.0 1 +X1I const_27 C15 C11 C14 C13 0.000 0.0 1 +X1I const_30 H3 C11 C14 H5 0.000 0.0 1 +X1I const_23 C09 C13 C14 C11 0.000 0.0 1 +X1I const_26 H4 C13 C14 H5 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X1I chir_1 C45 N54 C44 C46 positive +X1I chir_2 C57 O56 C61 C60 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X1I plan-1 C01 0.020 +X1I plan-1 C02 0.020 +X1I plan-1 C03 0.020 +X1I plan-1 C04 0.020 +X1I plan-1 C05 0.020 +X1I plan-1 C06 0.020 +X1I plan-1 C09 0.020 +X1I plan-1 F08 0.020 +X1I plan-1 F10 0.020 +X1I plan-1 H1 0.020 +X1I plan-1 H2 0.020 +X1I plan-2 C06 0.020 +X1I plan-2 C09 0.020 +X1I plan-2 C11 0.020 +X1I plan-2 C13 0.020 +X1I plan-2 C14 0.020 +X1I plan-2 C15 0.020 +X1I plan-2 H3 0.020 +X1I plan-2 H4 0.020 +X1I plan-2 H5 0.020 +X1I plan-2 H6 0.020 +X1I plan-2 N12 0.020 +X1I plan-3 C17 0.020 +X1I plan-3 C18 0.020 +X1I plan-3 C19 0.020 +X1I plan-3 C20 0.020 +X1I plan-3 C21 0.020 +X1I plan-3 C22 0.020 +X1I plan-3 C23 0.020 +X1I plan-3 F24 0.020 +X1I plan-3 F25 0.020 +X1I plan-3 H7 0.020 +X1I plan-3 H8 0.020 +X1I plan-4 C20 0.020 +X1I plan-4 C23 0.020 +X1I plan-4 C26 0.020 +X1I plan-4 C28 0.020 +X1I plan-4 C29 0.020 +X1I plan-4 C30 0.020 +X1I plan-4 H10 0.020 +X1I plan-4 H11 0.020 +X1I plan-4 H12 0.020 +X1I plan-4 H9 0.020 +X1I plan-4 N27 0.020 +X1I plan-5 C31 0.020 +X1I plan-5 C32 0.020 +X1I plan-5 C33 0.020 +X1I plan-5 C34 0.020 +X1I plan-5 C35 0.020 +X1I plan-5 C36 0.020 +X1I plan-5 H13 0.020 +X1I plan-5 H14 0.020 +X1I plan-5 H15 0.020 +X1I plan-5 H16 0.020 +X1I plan-5 N16 0.020 +X1I plan-6 C33 0.020 +X1I plan-6 C36 0.020 +X1I plan-6 C37 0.020 +X1I plan-6 C39 0.020 +X1I plan-6 C40 0.020 +X1I plan-6 C41 0.020 +X1I plan-6 C42 0.020 +X1I plan-6 H17 0.020 +X1I plan-6 H18 0.020 +X1I plan-6 H19 0.020 +X1I plan-6 N38 0.020 +X1I plan-7 C46 0.020 +X1I plan-7 C47 0.020 +X1I plan-7 C49 0.020 +X1I plan-7 C50 0.020 +X1I plan-7 C51 0.020 +X1I plan-7 C52 0.020 +X1I plan-7 H24 0.020 +X1I plan-7 H25 0.020 +X1I plan-7 H26 0.020 +X1I plan-7 H27 0.020 +X1I plan-7 N53 0.020 +X1I plan-8 C37 0.020 +X1I plan-8 C42 0.020 +X1I plan-8 H20 0.020 +X1I plan-8 N43 0.020 +X1I plan-9 C44 0.020 +X1I plan-9 C45 0.020 +X1I plan-9 N43 0.020 +X1I plan-9 O48 0.020 +X1I plan-10 C55 0.020 +X1I plan-10 N54 0.020 +X1I plan-10 O56 0.020 +X1I plan-10 O58 0.020 +X1I plan-11 C45 0.020 +X1I plan-11 C55 0.020 +X1I plan-11 H37 0.020 +X1I plan-11 N54 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X1I ring-1 C01 YES +X1I ring-1 C02 YES +X1I ring-1 C03 YES +X1I ring-1 C04 YES +X1I ring-1 C05 YES +X1I ring-1 C06 YES +X1I ring-2 C09 YES +X1I ring-2 C11 YES +X1I ring-2 C13 YES +X1I ring-2 C14 YES +X1I ring-2 C15 YES +X1I ring-2 N12 YES +X1I ring-3 C17 YES +X1I ring-3 C18 YES +X1I ring-3 C19 YES +X1I ring-3 C20 YES +X1I ring-3 C21 YES +X1I ring-3 C22 YES +X1I ring-4 C23 YES +X1I ring-4 C26 YES +X1I ring-4 C28 YES +X1I ring-4 C29 YES +X1I ring-4 C30 YES +X1I ring-4 N27 YES +X1I ring-5 C31 YES +X1I ring-5 C32 YES +X1I ring-5 C33 YES +X1I ring-5 C34 YES +X1I ring-5 C35 YES +X1I ring-5 N16 YES +X1I ring-6 C36 YES +X1I ring-6 C37 YES +X1I ring-6 C39 YES +X1I ring-6 C40 YES +X1I ring-6 C41 YES +X1I ring-6 N38 YES +X1I ring-7 C47 YES +X1I ring-7 C49 YES +X1I ring-7 C50 YES +X1I ring-7 C51 YES +X1I ring-7 C52 YES +X1I ring-7 N53 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X1I acedrg 290 "dictionary generator" +X1I acedrg_database 12 "data source" +X1I rdkit 2019.09.1 "Chemoinformatics tool" +X1I servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X1I servalcat 0.4.62 'optimization tool' diff --git a/x/X1O.cif b/x/X1O.cif new file mode 100644 index 0000000000..31819d6ca2 --- /dev/null +++ b/x/X1O.cif @@ -0,0 +1,705 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X1O X1O . NON-POLYMER 82 52 . + +data_comp_X1O + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X1O IR07 IR07 IR IR 2.00 -12.208 -32.952 -8.739 +X1O C01 C01 C CR16 0 -13.893 -35.039 -10.317 +X1O C02 C02 C CR6 0 -12.422 -37.097 -9.269 +X1O C03 C03 C CR6 -1 -12.801 -34.737 -9.504 +X1O C04 C04 C CR6 0 -14.253 -36.338 -10.570 +X1O C05 C05 C CR16 0 -13.522 -37.377 -10.055 +X1O C06 C06 C CR6 0 -12.046 -35.783 -8.981 +X1O C09 C09 C CR6 0 -10.859 -35.402 -8.150 +X1O C11 C11 C CR16 0 -8.732 -34.475 -6.680 +X1O C13 C13 C CR16 0 -10.093 -36.287 -7.387 +X1O C14 C14 C CR16 0 -9.022 -35.813 -6.657 +X1O C15 C15 C CR16 0 -9.522 -33.650 -7.441 +X1O C17 C17 C CR6 -1 -13.165 -33.158 -6.952 +X1O C18 C18 C CR16 0 -14.772 -35.091 -5.750 +X1O C19 C19 C CR16 0 -12.705 -33.905 -5.879 +X1O C20 C20 C CR6 0 -14.470 -33.325 -7.370 +X1O C21 C21 C CR6 0 -15.252 -34.322 -6.790 +X1O C22 C22 C CR6 0 -13.490 -34.878 -5.308 +X1O C23 C23 C CR6 0 -14.934 -32.478 -8.509 +X1O C26 C26 C CR16 0 -15.596 -30.900 -10.647 +X1O C28 C28 C CR16 0 -16.247 -32.037 -8.666 +X1O C29 C29 C CR16 0 -16.574 -31.256 -9.754 +X1O C30 C30 C CR16 0 -14.318 -31.350 -10.427 +X1O C31 C31 C CR16 0 -8.249 -32.324 -10.871 +X1O C32 C32 C CR16 0 -10.286 -33.482 -11.178 +X1O C33 C33 C CR6 0 -10.320 -31.497 -10.034 +X1O C34 C34 C CR16 0 -8.950 -31.354 -10.189 +X1O C35 C35 C CR16 0 -8.925 -33.408 -11.374 +X1O C36 C36 C CR6 0 -11.133 -30.495 -9.311 +X1O C37 C37 C CR6 0 -12.703 -28.728 -7.910 +X1O C39 C39 C CR16 0 -11.338 -29.221 -9.820 +X1O C40 C40 C CR16 0 -12.121 -28.339 -9.106 +X1O C41 C41 C CR16 0 -12.453 -30.028 -7.487 +X1O C42 C42 C CH2 0 -13.578 -27.815 -7.075 +X1O C44 C44 C C 0 -14.463 -25.812 -8.402 +X1O C45 C45 C CH2 0 -15.894 -26.282 -8.600 +X1O C46 C46 C CH2 0 -16.088 -27.293 -9.736 +X1O C47 C47 C CR6 0 -17.530 -27.606 -10.081 +X1O C49 C49 C CR16 0 -19.682 -28.514 -9.535 +X1O C50 C50 C CR16 0 -18.375 -28.239 -9.179 +X1O C51 C51 C CR16 0 -18.075 -27.290 -11.318 +X1O C52 C52 C CR16 0 -19.395 -27.601 -11.588 +X1O F08 F08 F F 0 -15.337 -36.604 -11.347 +X1O F10 F10 F F 0 -11.743 -38.169 -8.796 +X1O F24 F24 F F 0 -16.521 -34.566 -7.201 +X1O F25 F25 F F 0 -13.003 -35.629 -4.284 +X1O N12 N12 N NRD6 0 -10.576 -34.078 -8.154 +X1O N16 N16 N NRD6 0 -10.994 -32.555 -10.511 +X1O N27 N27 N NRD6 0 -13.968 -32.111 -9.379 +X1O N38 N38 N NRD6 0 -11.698 -30.903 -8.163 +X1O N43 N43 N NH1 0 -13.642 -26.421 -7.534 +X1O N53 N53 N NRD6 0 -20.203 -28.206 -10.720 +X1O O48 O48 O O 0 -14.093 -24.785 -8.982 +X1O H1 H1 H H 0 -14.421 -34.350 -10.679 +X1O H2 H2 H H 0 -13.760 -38.255 -10.234 +X1O H3 H3 H H 0 -8.006 -34.128 -6.187 +X1O H4 H4 H H 0 -10.292 -37.200 -7.371 +X1O H5 H5 H H 0 -8.498 -36.406 -6.145 +X1O H6 H6 H H 0 -9.325 -32.727 -7.456 +X1O H7 H7 H H 0 -15.305 -35.740 -5.359 +X1O H8 H8 H H 0 -11.825 -33.789 -5.563 +X1O H9 H9 H H 0 -15.796 -30.360 -11.394 +X1O H10 H10 H H 0 -16.911 -32.288 -8.049 +X1O H11 H11 H H 0 -17.461 -30.963 -9.877 +X1O H12 H12 H H 0 -13.643 -31.107 -11.040 +X1O H13 H13 H H 0 -7.317 -32.244 -10.990 +X1O H14 H14 H H 0 -10.749 -34.228 -11.522 +X1O H15 H15 H H 0 -8.506 -30.599 -9.836 +X1O H16 H16 H H 0 -8.469 -34.086 -11.844 +X1O H17 H17 H H 0 -10.939 -28.959 -10.635 +X1O H18 H18 H H 0 -12.258 -27.468 -9.441 +X1O H19 H19 H H 0 -12.841 -30.311 -6.672 +X1O H20 H20 H H 0 -14.484 -28.189 -7.048 +X1O H21 H21 H H 0 -13.236 -27.817 -6.155 +X1O H22 H22 H H 0 -16.212 -26.676 -7.772 +X1O H23 H23 H H 0 -16.443 -25.503 -8.786 +X1O H24 H24 H H 0 -15.632 -26.950 -10.537 +X1O H25 H25 H H 0 -15.637 -28.128 -9.486 +X1O H26 H26 H H 0 -20.237 -28.942 -8.905 +X1O H27 H27 H H 0 -18.058 -28.480 -8.327 +X1O H28 H28 H H 0 -17.549 -26.862 -11.969 +X1O H29 H29 H H 0 -19.744 -27.374 -12.434 +X1O H30 H30 H H 0 -12.951 -25.935 -7.266 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X1O C01 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +X1O C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +X1O C04 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +X1O C05 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X1O C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1O C09 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +X1O C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X1O C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1O C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +X1O C18 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +X1O C19 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C20 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +X1O C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +X1O C22 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +X1O C23 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +X1O C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C28 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X1O C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1O C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X1O C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1O C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X1O C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C36 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X1O C37 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X1O C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X1O C40 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X1O C41 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X1O C42 C(C[6a]C[6a]2)(NCH)(H)2 +X1O C44 C(CCHH)(NCH)(O) +X1O C45 C(CC[6a]HH)(CNO)(H)2 +X1O C46 C(C[6a]C[6a]2)(CCHH)(H)2 +X1O C47 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X1O C49 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1O C50 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C51 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X1O C52 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X1O F08 F(C[6a]C[6a]2) +X1O F10 F(C[6a]C[6a]2) +X1O F24 F(C[6a]C[6a]2) +X1O F25 F(C[6a]C[6a]2) +X1O N12 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +X1O N16 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X1O N27 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +X1O N38 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X1O N43 N(CC[6a]HH)(CCO)(H) +X1O N53 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X1O O48 O(CCN) +X1O H1 H(C[6a]C[6a]2) +X1O H2 H(C[6a]C[6a]2) +X1O H3 H(C[6a]C[6a]2) +X1O H4 H(C[6a]C[6a]2) +X1O H5 H(C[6a]C[6a]2) +X1O H6 H(C[6a]C[6a]N[6a]) +X1O H7 H(C[6a]C[6a]2) +X1O H8 H(C[6a]C[6a]2) +X1O H9 H(C[6a]C[6a]2) +X1O H10 H(C[6a]C[6a]2) +X1O H11 H(C[6a]C[6a]2) +X1O H12 H(C[6a]C[6a]N[6a]) +X1O H13 H(C[6a]C[6a]2) +X1O H14 H(C[6a]C[6a]N[6a]) +X1O H15 H(C[6a]C[6a]2) +X1O H16 H(C[6a]C[6a]2) +X1O H17 H(C[6a]C[6a]2) +X1O H18 H(C[6a]C[6a]2) +X1O H19 H(C[6a]C[6a]N[6a]) +X1O H20 H(CC[6a]HN) +X1O H21 H(CC[6a]HN) +X1O H22 H(CCCH) +X1O H23 H(CCCH) +X1O H24 H(CC[6a]CH) +X1O H25 H(CC[6a]CH) +X1O H26 H(C[6a]C[6a]N[6a]) +X1O H27 H(C[6a]C[6a]2) +X1O H28 H(C[6a]C[6a]2) +X1O H29 H(C[6a]C[6a]N[6a]) +X1O H30 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +X1O N16 IR07 SING n 2.15 0.03 2.15 0.03 +X1O C03 IR07 SING n 2.01 0.02 2.01 0.02 +X1O N27 IR07 SING n 2.04 0.03 2.04 0.03 +X1O IR07 N38 SING n 2.15 0.03 2.15 0.03 +X1O IR07 N12 SING n 2.04 0.03 2.04 0.03 +X1O IR07 C17 SING n 2.01 0.02 2.01 0.02 +X1O C04 F08 SINGLE n 1.360 0.0122 1.360 0.0122 +X1O C31 C35 DOUBLE y 1.373 0.0140 1.373 0.0140 +X1O C31 C34 SINGLE y 1.379 0.0146 1.379 0.0146 +X1O C32 C35 SINGLE y 1.376 0.0147 1.376 0.0147 +X1O C04 C05 SINGLE y 1.372 0.0100 1.372 0.0100 +X1O C01 C04 DOUBLE y 1.376 0.0108 1.376 0.0108 +X1O C02 C05 DOUBLE y 1.378 0.0100 1.378 0.0100 +X1O C33 C34 DOUBLE y 1.384 0.0155 1.384 0.0155 +X1O C51 C52 DOUBLE y 1.382 0.0100 1.382 0.0100 +X1O C52 N53 SINGLE y 1.332 0.0156 1.332 0.0156 +X1O C32 N16 DOUBLE y 1.341 0.0174 1.341 0.0174 +X1O C01 C03 SINGLE y 1.391 0.0200 1.391 0.0200 +X1O C02 F10 SINGLE n 1.356 0.0143 1.356 0.0143 +X1O C02 C06 SINGLE y 1.386 0.0104 1.386 0.0104 +X1O C44 O48 DOUBLE n 1.234 0.0183 1.234 0.0183 +X1O C47 C51 SINGLE y 1.387 0.0100 1.387 0.0100 +X1O C26 C30 DOUBLE y 1.376 0.0147 1.376 0.0147 +X1O C26 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +X1O C30 N27 SINGLE y 1.341 0.0161 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1.085 0.0150 0.943 0.0195 +X1O C15 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +X1O C18 H7 SINGLE n 1.085 0.0150 0.927 0.0200 +X1O C19 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +X1O C26 H9 SINGLE n 1.085 0.0150 0.943 0.0187 +X1O C28 H10 SINGLE n 1.085 0.0150 0.943 0.0188 +X1O C29 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +X1O C30 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +X1O C31 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +X1O C32 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X1O C34 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X1O C35 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +X1O C39 H17 SINGLE n 1.085 0.0150 0.944 0.0130 +X1O C40 H18 SINGLE n 1.085 0.0150 0.944 0.0143 +X1O C41 H19 SINGLE n 1.085 0.0150 0.947 0.0200 +X1O C42 H20 SINGLE n 1.092 0.0100 0.981 0.0141 +X1O C42 H21 SINGLE n 1.092 0.0100 0.981 0.0141 +X1O C45 H22 SINGLE n 1.092 0.0100 0.971 0.0178 +X1O C45 H23 SINGLE n 1.092 0.0100 0.971 0.0178 +X1O C46 H24 SINGLE n 1.092 0.0100 0.982 0.0162 +X1O C46 H25 SINGLE n 1.092 0.0100 0.982 0.0162 +X1O C49 H26 SINGLE n 1.085 0.0150 0.943 0.0157 +X1O C50 H27 SINGLE n 1.085 0.0150 0.940 0.0102 +X1O C51 H28 SINGLE n 1.085 0.0150 0.940 0.0102 +X1O C52 H29 SINGLE n 1.085 0.0150 0.943 0.0157 +X1O N43 H30 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X1O C04 C01 C03 120.651 2.08 +X1O C04 C01 H1 118.985 1.50 +X1O C03 C01 H1 120.364 1.50 +X1O C05 C02 F10 118.608 1.50 +X1O C05 C02 C06 120.656 1.61 +X1O F10 C02 C06 120.735 1.50 +X1O C01 C03 C06 120.651 3.00 +X1O F08 C04 C05 119.583 1.50 +X1O F08 C04 C01 120.542 2.71 +X1O C05 C04 C01 119.875 1.50 +X1O C04 C05 C02 117.517 1.50 +X1O C04 C05 H2 121.329 1.50 +X1O C02 C05 H2 121.154 1.50 +X1O C02 C06 C03 120.651 2.08 +X1O C02 C06 C09 119.775 1.50 +X1O C03 C06 C09 119.575 1.87 +X1O C06 C09 C13 121.708 1.50 +X1O C06 C09 N12 116.843 1.81 +X1O C13 C09 N12 121.448 1.50 +X1O C14 C11 C15 118.490 1.50 +X1O C14 C11 H3 120.818 1.50 +X1O C15 C11 H3 120.683 1.50 +X1O C09 C13 C14 119.290 1.50 +X1O C09 C13 H4 120.202 1.50 +X1O C14 C13 H4 120.508 1.50 +X1O C13 C14 C11 119.268 1.50 +X1O C13 C14 H5 120.272 1.50 +X1O C11 C14 H5 120.459 1.50 +X1O N12 C15 C11 123.660 1.50 +X1O N12 C15 H6 117.868 1.86 +X1O C11 C15 H6 118.470 1.50 +X1O C20 C17 C19 120.651 3.00 +X1O C21 C18 C22 117.517 1.50 +X1O C21 C18 H7 121.154 1.50 +X1O C22 C18 H7 121.329 1.50 +X1O C17 C19 C22 120.651 2.08 +X1O C17 C19 H8 120.364 1.50 +X1O C22 C19 H8 118.985 1.50 +X1O C23 C20 C17 119.575 1.87 +X1O C23 C20 C21 119.775 1.50 +X1O C17 C20 C21 120.651 2.08 +X1O C20 C21 F24 120.735 1.50 +X1O C20 C21 C18 120.656 1.61 +X1O F24 C21 C18 118.608 1.50 +X1O C19 C22 C18 119.875 1.50 +X1O C19 C22 F25 120.542 2.71 +X1O C18 C22 F25 119.583 1.50 +X1O N27 C23 C28 121.448 1.50 +X1O N27 C23 C20 116.843 1.81 +X1O C28 C23 C20 121.708 1.50 +X1O C30 C26 C29 118.490 1.50 +X1O C30 C26 H9 120.683 1.50 +X1O C29 C26 H9 120.818 1.50 +X1O C29 C28 C23 119.290 1.50 +X1O C29 C28 H10 120.508 1.50 +X1O C23 C28 H10 120.202 1.50 +X1O C26 C29 C28 119.268 1.50 +X1O C26 C29 H11 120.459 1.50 +X1O C28 C29 H11 120.272 1.50 +X1O C26 C30 N27 123.660 1.50 +X1O C26 C30 H12 118.470 1.50 +X1O N27 C30 H12 117.868 1.86 +X1O C35 C31 C34 119.277 1.50 +X1O C35 C31 H13 120.455 1.50 +X1O C34 C31 H13 120.268 1.50 +X1O C35 C32 N16 123.665 1.50 +X1O C35 C32 H14 118.470 1.50 +X1O N16 C32 H14 117.868 1.86 +X1O C34 C33 N16 122.085 1.50 +X1O C34 C33 C36 121.334 1.50 +X1O N16 C33 C36 116.581 1.50 +X1O C31 C34 C33 119.060 1.50 +X1O C31 C34 H15 120.573 1.50 +X1O C33 C34 H15 120.367 1.50 +X1O C31 C35 C32 118.494 1.50 +X1O C31 C35 H16 120.818 1.50 +X1O C32 C35 H16 120.683 1.50 +X1O C33 C36 C39 121.379 1.50 +X1O C33 C36 N38 116.626 1.50 +X1O C39 C36 N38 121.995 1.50 +X1O C40 C37 C41 117.015 1.50 +X1O C40 C37 C42 122.157 1.50 +X1O C41 C37 C42 120.828 1.50 +X1O C36 C39 C40 119.243 1.50 +X1O C36 C39 H17 120.366 1.50 +X1O C40 C39 H17 120.391 1.50 +X1O C39 C40 C37 120.688 1.50 +X1O C39 C40 H18 119.496 1.50 +X1O C37 C40 H18 119.815 1.50 +X1O N38 C41 C37 123.061 1.50 +X1O N38 C41 H19 118.439 1.50 +X1O C37 C41 H19 118.500 1.50 +X1O N43 C42 C37 113.441 1.50 +X1O N43 C42 H20 108.941 1.50 +X1O N43 C42 H21 108.941 1.50 +X1O C37 C42 H20 108.985 1.50 +X1O C37 C42 H21 108.985 1.50 +X1O H20 C42 H21 107.905 1.50 +X1O O48 C44 N43 122.384 1.50 +X1O O48 C44 C45 121.618 1.50 +X1O N43 C44 C45 115.998 2.17 +X1O C46 C45 C44 112.904 3.00 +X1O C46 C45 H22 109.012 1.50 +X1O C46 C45 H23 109.012 1.50 +X1O C44 C45 H22 108.683 1.50 +X1O C44 C45 H23 108.683 1.50 +X1O H22 C45 H23 108.265 1.50 +X1O C47 C46 C45 113.705 2.48 +X1O C47 C46 H24 108.886 1.50 +X1O C47 C46 H25 108.886 1.50 +X1O C45 C46 H24 108.651 1.50 +X1O C45 C46 H25 108.651 1.50 +X1O H24 C46 H25 107.667 2.49 +X1O C51 C47 C46 121.652 3.00 +X1O C51 C47 C50 116.697 1.50 +X1O C46 C47 C50 121.652 3.00 +X1O N53 C49 C50 123.609 1.50 +X1O N53 C49 H26 118.027 1.50 +X1O C50 C49 H26 118.365 1.50 +X1O C47 C50 C49 119.668 1.50 +X1O C47 C50 H27 120.118 1.50 +X1O C49 C50 H27 120.215 1.50 +X1O C52 C51 C47 119.668 1.50 +X1O C52 C51 H28 120.215 1.50 +X1O C47 C51 H28 120.118 1.50 +X1O C51 C52 N53 123.609 1.50 +X1O C51 C52 H29 118.365 1.50 +X1O N53 C52 H29 118.027 1.50 +X1O C09 N12 C15 117.855 1.50 +X1O C32 N16 C33 117.421 1.50 +X1O C30 N27 C23 117.855 1.50 +X1O C36 N38 C41 117.997 1.50 +X1O C44 N43 C42 122.965 2.13 +X1O C44 N43 H30 118.443 2.87 +X1O C42 N43 H30 118.591 3.00 +X1O C52 N53 C49 116.751 2.24 +X1O N16 IR07 C03 97.339 4.177 +X1O N16 IR07 C17 172.9 3.317 +X1O N16 IR07 N27 92.707 4.984 +X1O N16 IR07 N12 92.707 4.984 +X1O N16 IR07 N38 77.379 5.808 +X1O C03 IR07 C17 88.152 2.823 +X1O C03 IR07 N27 87.516 7.246 +X1O C03 IR07 N12 87.516 7.246 +X1O C03 IR07 N38 172.9 3.317 +X1O C17 IR07 N27 87.516 7.246 +X1O C17 IR07 N12 87.516 7.246 +X1O C17 IR07 N38 97.339 4.177 +X1O N27 IR07 N12 172.638 2.235 +X1O N27 IR07 N38 92.707 4.984 +X1O N12 IR07 N38 92.707 4.984 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X1O const_125 C04 C01 C03 C06 0.000 0.0 1 +X1O const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 +X1O const_sp2_sp2_4 H1 C01 C04 F08 0.000 0.0 1 +X1O const_35 C11 C15 N12 C09 0.000 0.0 1 +X1O const_155 C20 C17 C19 C22 0.000 0.0 1 +X1O const_37 C19 C17 C20 C21 0.000 0.0 1 +X1O const_43 C22 C18 C21 C20 0.000 0.0 1 +X1O const_46 H7 C18 C21 F24 0.000 0.0 1 +X1O const_47 C21 C18 C22 C19 0.000 0.0 1 +X1O const_50 H7 C18 C22 F25 0.000 0.0 1 +X1O const_51 C17 C19 C22 C18 0.000 0.0 1 +X1O const_54 H8 C19 C22 F25 0.000 0.0 1 +X1O const_39 C17 C20 C21 C18 0.000 0.0 1 +X1O const_42 C23 C20 C21 F24 0.000 0.0 1 +X1O sp2_sp2_151 C21 C20 C23 C28 180.000 5.0 2 +X1O sp2_sp2_154 C17 C20 C23 N27 180.000 5.0 2 +X1O const_147 N27 C23 C28 C29 0.000 0.0 1 +X1O const_150 C20 C23 C28 H10 0.000 0.0 1 +X1O const_55 C28 C23 N27 C30 0.000 0.0 1 +X1O const_63 C30 C26 C29 C28 0.000 0.0 1 +X1O const_66 H9 C26 C29 H11 0.000 0.0 1 +X1O const_59 C29 C26 C30 N27 0.000 0.0 1 +X1O const_62 H9 C26 C30 H12 0.000 0.0 1 +X1O const_67 C23 C28 C29 C26 0.000 0.0 1 +X1O const_70 H10 C28 C29 H11 0.000 0.0 1 +X1O const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 +X1O const_12 F10 C02 C05 H2 0.000 0.0 1 +X1O const_13 C05 C02 C06 C03 0.000 0.0 1 +X1O const_16 F10 C02 C06 C09 0.000 0.0 1 +X1O const_57 C26 C30 N27 C23 0.000 0.0 1 +X1O const_121 C35 C31 C34 C33 0.000 0.0 1 +X1O const_124 H13 C31 C34 H15 0.000 0.0 1 +X1O const_71 C34 C31 C35 C32 0.000 0.0 1 +X1O const_74 H13 C31 C35 H16 0.000 0.0 1 +X1O const_75 N16 C32 C35 C31 0.000 0.0 1 +X1O const_78 H14 C32 C35 H16 0.000 0.0 1 +X1O const_79 C35 C32 N16 C33 0.000 0.0 1 +X1O const_83 N16 C33 C34 C31 0.000 0.0 1 +X1O const_86 C36 C33 C34 H15 0.000 0.0 1 +X1O sp2_sp2_127 C34 C33 C36 C39 180.000 5.0 2 +X1O sp2_sp2_130 N16 C33 C36 N38 180.000 5.0 2 +X1O const_81 C34 C33 N16 C32 0.000 0.0 1 +X1O const_87 N38 C36 C39 C40 0.000 0.0 1 +X1O const_90 C33 C36 C39 H17 0.000 0.0 1 +X1O const_135 C39 C36 N38 C41 0.000 0.0 1 +X1O const_95 C41 C37 C40 C39 0.000 0.0 1 +X1O const_98 C42 C37 C40 H18 0.000 0.0 1 +X1O const_99 C40 C37 C41 N38 0.000 0.0 1 +X1O const_102 C42 C37 C41 H19 0.000 0.0 1 +X1O sp2_sp3_20 C40 C37 C42 N43 -90.000 20.0 6 +X1O const_91 C36 C39 C40 C37 0.000 0.0 1 +X1O const_94 H17 C39 C40 H18 0.000 0.0 1 +X1O const_17 C01 C03 C06 C02 0.000 0.0 1 +X1O const_103 C37 C41 N38 C36 0.000 0.0 1 +X1O sp2_sp3_14 C44 N43 C42 C37 120.000 20.0 6 +X1O sp2_sp3_8 O48 C44 C45 C46 120.000 20.0 6 +X1O sp2_sp2_137 C45 C44 N43 C42 180.000 5.0 2 +X1O sp2_sp2_140 O48 C44 N43 H30 180.000 5.0 2 +X1O sp3_sp3_1 C44 C45 C46 C47 180.000 10.0 3 +X1O sp2_sp3_2 C51 C47 C46 C45 -90.000 20.0 6 +X1O const_141 C51 C47 C50 C49 0.000 0.0 1 +X1O const_144 C46 C47 C50 H27 0.000 0.0 1 +X1O const_105 C50 C47 C51 C52 0.000 0.0 1 +X1O const_108 C46 C47 C51 H28 0.000 0.0 1 +X1O const_117 N53 C49 C50 C47 0.000 0.0 1 +X1O const_120 H26 C49 C50 H27 0.000 0.0 1 +X1O const_115 C50 C49 N53 C52 0.000 0.0 1 +X1O const_109 C47 C51 C52 N53 0.000 0.0 1 +X1O const_112 H28 C51 C52 H29 0.000 0.0 1 +X1O const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 +X1O const_sp2_sp2_8 F08 C04 C05 H2 0.000 0.0 1 +X1O const_113 C51 C52 N53 C49 0.000 0.0 1 +X1O sp2_sp2_131 C02 C06 C09 C13 180.000 5.0 2 +X1O sp2_sp2_134 C03 C06 C09 N12 180.000 5.0 2 +X1O const_145 C13 C09 N12 C15 0.000 0.0 1 +X1O const_19 N12 C09 C13 C14 0.000 0.0 1 +X1O const_22 C06 C09 C13 H4 0.000 0.0 1 +X1O const_31 C14 C11 C15 N12 0.000 0.0 1 +X1O const_34 H3 C11 C15 H6 0.000 0.0 1 +X1O const_27 C15 C11 C14 C13 0.000 0.0 1 +X1O const_30 H3 C11 C14 H5 0.000 0.0 1 +X1O const_23 C09 C13 C14 C11 0.000 0.0 1 +X1O const_26 H4 C13 C14 H5 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X1O plan-1 C01 0.020 +X1O plan-1 C02 0.020 +X1O plan-1 C03 0.020 +X1O plan-1 C04 0.020 +X1O plan-1 C05 0.020 +X1O plan-1 C06 0.020 +X1O plan-1 C09 0.020 +X1O plan-1 F08 0.020 +X1O plan-1 F10 0.020 +X1O plan-1 H1 0.020 +X1O plan-1 H2 0.020 +X1O plan-2 C06 0.020 +X1O plan-2 C09 0.020 +X1O plan-2 C11 0.020 +X1O plan-2 C13 0.020 +X1O plan-2 C14 0.020 +X1O plan-2 C15 0.020 +X1O plan-2 H3 0.020 +X1O plan-2 H4 0.020 +X1O plan-2 H5 0.020 +X1O plan-2 H6 0.020 +X1O plan-2 N12 0.020 +X1O plan-3 C17 0.020 +X1O plan-3 C18 0.020 +X1O plan-3 C19 0.020 +X1O plan-3 C20 0.020 +X1O plan-3 C21 0.020 +X1O plan-3 C22 0.020 +X1O plan-3 C23 0.020 +X1O plan-3 F24 0.020 +X1O plan-3 F25 0.020 +X1O plan-3 H7 0.020 +X1O plan-3 H8 0.020 +X1O plan-4 C20 0.020 +X1O plan-4 C23 0.020 +X1O plan-4 C26 0.020 +X1O plan-4 C28 0.020 +X1O plan-4 C29 0.020 +X1O plan-4 C30 0.020 +X1O plan-4 H10 0.020 +X1O plan-4 H11 0.020 +X1O plan-4 H12 0.020 +X1O plan-4 H9 0.020 +X1O plan-4 N27 0.020 +X1O plan-5 C31 0.020 +X1O plan-5 C32 0.020 +X1O plan-5 C33 0.020 +X1O plan-5 C34 0.020 +X1O plan-5 C35 0.020 +X1O plan-5 C36 0.020 +X1O plan-5 H13 0.020 +X1O plan-5 H14 0.020 +X1O plan-5 H15 0.020 +X1O plan-5 H16 0.020 +X1O plan-5 N16 0.020 +X1O plan-6 C33 0.020 +X1O plan-6 C36 0.020 +X1O plan-6 C37 0.020 +X1O plan-6 C39 0.020 +X1O plan-6 C40 0.020 +X1O plan-6 C41 0.020 +X1O plan-6 C42 0.020 +X1O plan-6 H17 0.020 +X1O plan-6 H18 0.020 +X1O plan-6 H19 0.020 +X1O plan-6 N38 0.020 +X1O plan-7 C46 0.020 +X1O plan-7 C47 0.020 +X1O plan-7 C49 0.020 +X1O plan-7 C50 0.020 +X1O plan-7 C51 0.020 +X1O plan-7 C52 0.020 +X1O plan-7 H26 0.020 +X1O plan-7 H27 0.020 +X1O plan-7 H28 0.020 +X1O plan-7 H29 0.020 +X1O plan-7 N53 0.020 +X1O plan-8 C44 0.020 +X1O plan-8 C45 0.020 +X1O plan-8 N43 0.020 +X1O plan-8 O48 0.020 +X1O plan-9 C42 0.020 +X1O plan-9 C44 0.020 +X1O plan-9 H30 0.020 +X1O plan-9 N43 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X1O ring-1 C01 YES +X1O ring-1 C02 YES +X1O ring-1 C03 YES +X1O ring-1 C04 YES +X1O ring-1 C05 YES +X1O ring-1 C06 YES +X1O ring-2 C09 YES +X1O ring-2 C11 YES +X1O ring-2 C13 YES +X1O ring-2 C14 YES +X1O ring-2 C15 YES +X1O ring-2 N12 YES +X1O ring-3 C17 YES +X1O ring-3 C18 YES +X1O ring-3 C19 YES +X1O ring-3 C20 YES +X1O ring-3 C21 YES +X1O ring-3 C22 YES +X1O ring-4 C23 YES +X1O ring-4 C26 YES +X1O ring-4 C28 YES +X1O ring-4 C29 YES +X1O ring-4 C30 YES +X1O ring-4 N27 YES +X1O ring-5 C31 YES +X1O ring-5 C32 YES +X1O ring-5 C33 YES +X1O ring-5 C34 YES +X1O ring-5 C35 YES +X1O ring-5 N16 YES +X1O ring-6 C36 YES +X1O ring-6 C37 YES +X1O ring-6 C39 YES +X1O ring-6 C40 YES +X1O ring-6 C41 YES +X1O ring-6 N38 YES +X1O ring-7 C47 YES +X1O ring-7 C49 YES +X1O ring-7 C50 YES +X1O ring-7 C51 YES +X1O ring-7 C52 YES +X1O ring-7 N53 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X1O acedrg 290 "dictionary generator" +X1O acedrg_database 12 "data source" +X1O rdkit 2019.09.1 "Chemoinformatics tool" +X1O servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X1O servalcat 0.4.62 'optimization tool' diff --git a/x/X2B.cif b/x/X2B.cif new file mode 100644 index 0000000000..5fb5098677 --- /dev/null +++ b/x/X2B.cif @@ -0,0 +1,943 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X2B X2B . NON-POLYMER 108 65 . + +data_comp_X2B + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X2B IR07 IR07 IR IR 2.00 -25.420 -15.615 -6.301 +X2B C01 C01 C CR16 0 -22.643 -16.942 -5.714 +X2B C02 C02 C CR16 0 -24.141 -18.506 -4.004 +X2B C03 C03 C CR6 -1 -24.028 -17.004 -5.873 +X2B C04 C04 C CR16 0 -22.021 -17.643 -4.711 +X2B C05 C05 C CR16 0 -22.766 -18.425 -3.861 +X2B C06 C06 C CR6 0 -24.785 -17.809 -5.024 +X2B C08 C08 C CR6 0 -26.267 -17.888 -5.163 +X2B C09 C09 C CR66 0 -29.002 -18.019 -5.428 +X2B C11 C11 C CR16 0 -26.898 -19.147 -5.324 +X2B C12 C12 C CR16 0 -28.254 -19.210 -5.458 +X2B C13 C13 C CR66 0 -28.307 -16.795 -5.270 +X2B C15 C15 C CR6 -1 -24.100 -14.746 -7.558 +X2B C16 C16 C CR16 0 -22.172 -13.251 -8.869 +X2B C17 C17 C CR16 0 -23.766 -14.997 -8.896 +X2B C18 C18 C CR6 0 -23.465 -13.716 -6.866 +X2B C19 C19 C CR16 0 -22.481 -12.980 -7.548 +X2B C20 C20 C CR16 0 -22.813 -14.256 -9.541 +X2B C21 C21 C CR6 0 -23.836 -13.463 -5.439 +X2B C22 C22 C CR66 0 -24.546 -13.003 -2.814 +X2B C24 C24 C CR16 0 -23.584 -12.199 -4.839 +X2B C25 C25 C CR16 0 -23.929 -11.977 -3.542 +X2B C26 C26 C CR66 0 -24.789 -14.236 -3.468 +X2B C27 C27 C CR16 0 -28.661 -12.428 -8.175 +X2B C28 C28 C CR16 0 -27.034 -12.897 -6.540 +X2B C29 C29 C CR6 0 -27.417 -14.482 -8.175 +X2B C30 C30 C CR16 0 -28.390 -13.653 -8.747 +X2B C31 C31 C CR16 0 -27.978 -12.043 -7.052 +X2B C32 C32 C CR6 0 -27.052 -15.826 -8.730 +X2B C33 C33 C CR6 0 -26.257 -18.312 -9.635 +X2B C35 C35 C CR16 0 -27.435 -16.261 -9.998 +X2B C36 C36 C CR16 0 -27.040 -17.511 -10.433 +X2B C37 C37 C CR16 0 -25.911 -17.807 -8.401 +X2B C38 C38 C CR16 0 -29.048 -15.596 -5.236 +X2B C39 C39 C CR16 0 -30.407 -15.620 -5.349 +X2B C40 C40 C CR16 0 -31.093 -16.831 -5.504 +X2B C41 C41 C CR16 0 -30.411 -18.007 -5.548 +X2B C42 C42 C CR16 0 -25.411 -15.262 -2.722 +X2B C43 C43 C CR16 0 -25.759 -15.069 -1.417 +X2B C44 C44 C CR16 0 -25.513 -13.850 -0.781 +X2B C45 C45 C CR16 0 -24.924 -12.834 -1.462 +X2B C46 C46 C CH2 0 -25.805 -19.691 -10.066 +X2B C48 C48 C C 0 -23.683 -20.432 -8.986 +X2B C49 C49 C CH1 0 -22.157 -20.573 -9.078 +X2B C50 C50 C CH2 0 -21.699 -22.045 -9.005 +X2B C53 C53 C C 0 -20.485 -18.957 -7.988 +X2B C54 C54 C CR6 0 -20.103 -18.289 -9.282 +X2B C56 C56 C CR6 0 -20.231 -22.263 -9.275 +X2B C57 C57 C CR16 0 -17.961 -22.512 -8.545 +X2B C59 C59 C CR16 0 -18.392 -22.630 -10.767 +X2B C60 C60 C CR16 0 -19.744 -22.433 -10.564 +X2B C61 C61 C CR16 0 -19.296 -22.310 -8.249 +X2B C62 C62 C CR16 0 -18.923 -18.636 -9.926 +X2B C63 C63 C CR16 0 -20.900 -17.294 -9.830 +X2B C64 C64 C CR16 0 -20.536 -16.679 -11.016 +X2B C65 C65 C CR16 0 -19.370 -17.037 -11.651 +X2B C66 C66 C CR16 0 -18.564 -18.012 -11.109 +X2B N10 N10 N NRD6 0 -26.940 -16.742 -5.159 +X2B N14 N14 N NRD6 0 -26.752 -14.104 -7.062 +X2B N23 N23 N NRD6 0 -24.450 -14.450 -4.788 +X2B N34 N34 N NRD6 0 -26.273 -16.599 -7.945 +X2B N47 N47 N NH1 0 -24.353 -19.886 -10.027 +X2B N52 N52 N NH1 0 -21.531 -19.813 -7.966 +X2B N58 N58 N NRD6 0 -17.496 -22.673 -9.783 +X2B O51 O51 O O 0 -24.241 -20.808 -7.940 +X2B O55 O55 O O 0 -19.882 -18.662 -6.957 +X2B H1 H1 H H 0 -22.120 -16.410 -6.290 +X2B H2 H2 H H 0 -24.639 -19.047 -3.412 +X2B H3 H3 H H 0 -21.084 -17.595 -4.606 +X2B H4 H4 H H 0 -22.338 -18.910 -3.172 +X2B H5 H5 H H 0 -26.383 -19.938 -5.341 +X2B H6 H6 H H 0 -28.688 -20.041 -5.556 +X2B H7 H7 H H 0 -21.511 -12.739 -9.309 +X2B H8 H8 H H 0 -24.194 -15.682 -9.373 +X2B H9 H9 H H 0 -22.023 -12.281 -7.113 +X2B H10 H10 H H 0 -22.592 -14.437 -10.441 +X2B H11 H11 H H 0 -23.166 -11.510 -5.328 +X2B H12 H12 H H 0 -23.751 -11.145 -3.135 +X2B H13 H13 H H 0 -29.313 -11.862 -8.553 +X2B H14 H14 H H 0 -26.570 -12.635 -5.763 +X2B H15 H15 H H 0 -28.858 -13.920 -9.518 +X2B H16 H16 H H 0 -28.148 -11.211 -6.643 +X2B H17 H17 H H 0 -27.969 -15.721 -10.556 +X2B H18 H18 H H 0 -27.306 -17.812 -11.287 +X2B H19 H19 H H 0 -25.379 -18.350 -7.844 +X2B H20 H20 H H 0 -28.602 -14.780 -5.125 +X2B H21 H21 H H 0 -30.890 -14.810 -5.323 +X2B H22 H22 H H 0 -32.034 -16.831 -5.582 +X2B H23 H23 H H 0 -30.881 -18.816 -5.649 +X2B H24 H24 H H 0 -25.580 -16.078 -3.118 +X2B H25 H25 H H 0 -26.172 -15.770 -0.939 +X2B H26 H26 H H 0 -25.761 -13.732 0.122 +X2B H27 H27 H H 0 -24.757 -12.016 -1.027 +X2B H28 H28 H H 0 -26.235 -20.358 -9.490 +X2B H29 H29 H H 0 -26.113 -19.856 -10.984 +X2B H30 H30 H H 0 -21.864 -20.213 -9.951 +X2B H31 H31 H H 0 -22.220 -22.565 -9.650 +X2B H32 H32 H H 0 -21.912 -22.391 -8.114 +X2B H33 H33 H H 0 -17.344 -22.538 -7.833 +X2B H34 H34 H H 0 -18.083 -22.742 -11.651 +X2B H35 H35 H H 0 -20.333 -22.411 -11.296 +X2B H36 H36 H H 0 -19.570 -22.201 -7.357 +X2B H37 H37 H H 0 -18.367 -19.303 -9.561 +X2B H38 H38 H H 0 -21.701 -17.048 -9.403 +X2B H39 H39 H H 0 -21.088 -16.011 -11.387 +X2B H40 H40 H H 0 -19.122 -16.614 -12.458 +X2B H41 H41 H H 0 -17.765 -18.258 -11.545 +X2B H42 H42 H H 0 -23.920 -19.622 -10.755 +X2B H43 H43 H H 0 -21.832 -19.993 -7.161 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X2B C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X2B C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X2B C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X2B C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X2B C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X2B C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X2B C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X2B C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X2B C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X2B C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X2B C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2B C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X2B C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +X2B C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +X2B C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +X2B C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X2B C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +X2B C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +X2B C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X2B C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +X2B C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X2B C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2B C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X2B C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X2B C29 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2B C30 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X2B C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2B C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2B C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X2B C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X2B C36 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2B C37 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X2B C38 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X2B C39 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2B C40 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2B C41 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X2B C42 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X2B C43 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2B C44 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2B C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X2B C46 C(C[6a]C[6a]2)(NCH)(H)2 +X2B C48 C(CCHN)(NCH)(O) +X2B C49 C(CC[6a]HH)(CNO)(NCH)(H) +X2B C50 C(C[6a]C[6a]2)(CCHN)(H)2 +X2B C53 C(C[6a]C[6a]2)(NCH)(O) +X2B C54 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +X2B C56 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X2B C57 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X2B C59 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X2B C60 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2B C61 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2B C62 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X2B C63 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X2B C64 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +X2B C65 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +X2B C66 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +X2B N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X2B N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X2B N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +X2B N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X2B N47 N(CC[6a]HH)(CCO)(H) +X2B N52 N(CC[6a]O)(CCCH)(H) +X2B N58 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X2B O51 O(CCN) +X2B O55 O(CC[6a]N) +X2B H1 H(C[6a]C[6a]2) +X2B H2 H(C[6a]C[6a]2) +X2B H3 H(C[6a]C[6a]2) +X2B H4 H(C[6a]C[6a]2) +X2B H5 H(C[6a]C[6a]2) +X2B H6 H(C[6a]C[6a,6a]C[6a]) +X2B H7 H(C[6a]C[6a]2) +X2B H8 H(C[6a]C[6a]2) +X2B H9 H(C[6a]C[6a]2) +X2B H10 H(C[6a]C[6a]2) +X2B H11 H(C[6a]C[6a]2) +X2B H12 H(C[6a]C[6a,6a]C[6a]) +X2B H13 H(C[6a]C[6a]2) +X2B H14 H(C[6a]C[6a]N[6a]) +X2B H15 H(C[6a]C[6a]2) +X2B H16 H(C[6a]C[6a]2) +X2B H17 H(C[6a]C[6a]2) +X2B H18 H(C[6a]C[6a]2) +X2B H19 H(C[6a]C[6a]N[6a]) +X2B H20 H(C[6a]C[6a,6a]C[6a]) +X2B H21 H(C[6a]C[6a]2) +X2B H22 H(C[6a]C[6a]2) +X2B H23 H(C[6a]C[6a,6a]C[6a]) +X2B H24 H(C[6a]C[6a,6a]C[6a]) +X2B H25 H(C[6a]C[6a]2) +X2B H26 H(C[6a]C[6a]2) +X2B H27 H(C[6a]C[6a,6a]C[6a]) +X2B H28 H(CC[6a]HN) +X2B H29 H(CC[6a]HN) +X2B H30 H(CCCN) +X2B H31 H(CC[6a]CH) +X2B H32 H(CC[6a]CH) +X2B H33 H(C[6a]C[6a]N[6a]) +X2B H34 H(C[6a]C[6a]N[6a]) +X2B H35 H(C[6a]C[6a]2) +X2B H36 H(C[6a]C[6a]2) +X2B H37 H(C[6a]C[6a]2) +X2B H38 H(C[6a]C[6a]2) +X2B H39 H(C[6a]C[6a]2) +X2B H40 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n 1.085 0.0150 0.943 0.0175 +X2B N47 H42 SINGLE n 1.013 0.0120 0.885 0.0200 +X2B N52 H43 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X2B C03 C01 C04 120.096 2.08 +X2B C03 C01 H1 120.641 1.50 +X2B C04 C01 H1 119.262 1.50 +X2B C06 C02 C05 120.102 1.61 +X2B C06 C02 H2 120.124 1.50 +X2B C05 C02 H2 119.774 1.50 +X2B C01 C03 C06 120.096 3.00 +X2B C01 C04 C05 119.321 1.50 +X2B C01 C04 H3 120.606 1.50 +X2B C05 C04 H3 120.072 1.50 +X2B C04 C05 C02 120.288 1.50 +X2B C04 C05 H4 119.917 1.50 +X2B C02 C05 H4 119.795 1.50 +X2B C03 C06 C08 120.007 1.87 +X2B C03 C06 C02 120.096 2.08 +X2B C08 C06 C02 119.896 3.00 +X2B N10 C08 C06 116.684 2.16 +X2B N10 C08 C11 122.226 1.50 +X2B C06 C08 C11 121.089 3.00 +X2B C13 C09 C41 119.051 1.50 +X2B C13 C09 C12 118.794 1.50 +X2B C41 C09 C12 122.155 1.50 +X2B C08 C11 C12 119.095 1.50 +X2B C08 C11 H5 120.419 1.50 +X2B C12 C11 H5 120.486 1.50 +X2B C09 C12 C11 119.612 1.50 +X2B C09 C12 H6 120.048 1.50 +X2B C11 C12 H6 120.340 1.50 +X2B C38 C13 N10 118.527 1.50 +X2B C38 C13 C09 119.291 1.50 +X2B N10 C13 C09 122.182 1.50 +X2B C17 C15 C18 120.096 3.00 +X2B C20 C16 C19 120.288 1.50 +X2B C20 C16 H7 119.917 1.50 +X2B C19 C16 H7 119.795 1.50 +X2B C20 C17 C15 120.096 2.08 +X2B C20 C17 H8 119.262 1.50 +X2B C15 C17 H8 120.641 1.50 +X2B C19 C18 C15 120.096 2.08 +X2B C19 C18 C21 119.896 3.00 +X2B C15 C18 C21 120.007 1.87 +X2B C16 C19 C18 120.102 1.61 +X2B C16 C19 H9 119.774 1.50 +X2B C18 C19 H9 120.124 1.50 +X2B C16 C20 C17 119.321 1.50 +X2B C16 C20 H10 120.072 1.50 +X2B C17 C20 H10 120.606 1.50 +X2B C18 C21 N23 116.684 2.16 +X2B C18 C21 C24 121.089 3.00 +X2B N23 C21 C24 122.226 1.50 +X2B C26 C22 C25 118.794 1.50 +X2B C26 C22 C45 119.051 1.50 +X2B C25 C22 C45 122.155 1.50 +X2B C21 C24 C25 119.095 1.50 +X2B C21 C24 H11 120.419 1.50 +X2B C25 C24 H11 120.486 1.50 +X2B C24 C25 C22 119.612 1.50 +X2B C24 C25 H12 120.340 1.50 +X2B C22 C25 H12 120.048 1.50 +X2B N23 C26 C42 118.527 1.50 +X2B N23 C26 C22 122.182 1.50 +X2B C42 C26 C22 119.291 1.50 +X2B C30 C27 C31 119.277 1.50 +X2B C30 C27 H13 120.268 1.50 +X2B C31 C27 H13 120.455 1.50 +X2B C31 C28 N14 123.665 1.50 +X2B C31 C28 H14 118.470 1.50 +X2B N14 C28 H14 117.868 1.86 +X2B C30 C29 C32 121.334 1.50 +X2B C30 C29 N14 122.085 1.50 +X2B C32 C29 N14 116.581 1.50 +X2B C27 C30 C29 119.060 1.50 +X2B C27 C30 H15 120.573 1.50 +X2B C29 C30 H15 120.367 1.50 +X2B C27 C31 C28 118.494 1.50 +X2B C27 C31 H16 120.818 1.50 +X2B C28 C31 H16 120.683 1.50 +X2B C35 C32 C29 121.379 1.50 +X2B C35 C32 N34 121.995 1.50 +X2B C29 C32 N34 116.626 1.50 +X2B C36 C33 C46 122.157 1.50 +X2B C36 C33 C37 117.015 1.50 +X2B C46 C33 C37 120.828 1.50 +X2B C36 C35 C32 119.243 1.50 +X2B C36 C35 H17 120.391 1.50 +X2B C32 C35 H17 120.366 1.50 +X2B C35 C36 C33 120.688 1.50 +X2B C35 C36 H18 119.496 1.50 +X2B C33 C36 H18 119.815 1.50 +X2B C33 C37 N34 123.061 1.50 +X2B C33 C37 H19 118.500 1.50 +X2B N34 C37 H19 118.439 1.50 +X2B C39 C38 C13 120.245 1.50 +X2B C39 C38 H20 120.128 1.50 +X2B C13 C38 H20 119.624 1.50 +X2B C38 C39 C40 120.745 1.50 +X2B C38 C39 H21 119.546 1.50 +X2B C40 C39 H21 119.708 1.50 +X2B C39 C40 C41 120.348 1.50 +X2B C39 C40 H22 119.812 1.50 +X2B C41 C40 H22 119.842 1.50 +X2B C40 C41 C09 120.320 1.50 +X2B C40 C41 H23 119.750 1.50 +X2B C09 C41 H23 119.930 1.50 +X2B C26 C42 C43 120.245 1.50 +X2B C26 C42 H24 119.624 1.50 +X2B C43 C42 H24 120.128 1.50 +X2B C42 C43 C44 120.745 1.50 +X2B C42 C43 H25 119.546 1.50 +X2B C44 C43 H25 119.708 1.50 +X2B C43 C44 C45 120.348 1.50 +X2B C43 C44 H26 119.812 1.50 +X2B C45 C44 H26 119.842 1.50 +X2B C22 C45 C44 120.320 1.50 +X2B C22 C45 H27 119.930 1.50 +X2B C44 C45 H27 119.750 1.50 +X2B N47 C46 C33 113.441 1.50 +X2B N47 C46 H28 108.941 1.50 +X2B N47 C46 H29 108.941 1.50 +X2B C33 C46 H28 108.985 1.50 +X2B C33 C46 H29 108.985 1.50 +X2B H28 C46 H29 107.905 1.50 +X2B N47 C48 C49 116.987 2.36 +X2B N47 C48 O51 122.574 1.50 +X2B C49 C48 O51 120.438 2.59 +X2B C50 C49 C48 110.202 2.67 +X2B C50 C49 N52 109.364 3.00 +X2B C50 C49 H30 108.342 2.27 +X2B C48 C49 N52 109.358 3.00 +X2B C48 C49 H30 107.790 2.84 +X2B N52 C49 H30 109.850 1.50 +X2B C49 C50 C56 113.470 3.00 +X2B C49 C50 H31 108.697 1.50 +X2B C49 C50 H32 108.697 1.50 +X2B C56 C50 H31 108.859 1.50 +X2B C56 C50 H32 108.859 1.50 +X2B H31 C50 H32 107.843 2.16 +X2B C54 C53 N52 116.715 1.52 +X2B C54 C53 O55 120.984 1.50 +X2B N52 C53 O55 122.301 1.57 +X2B C63 C54 C53 120.478 3.00 +X2B C63 C54 C62 119.045 1.50 +X2B C53 C54 C62 120.478 3.00 +X2B C60 C56 C50 121.652 1.50 +X2B C60 C56 C61 116.697 1.50 +X2B C50 C56 C61 121.652 1.50 +X2B N58 C57 C61 123.609 1.50 +X2B N58 C57 H33 118.027 1.50 +X2B C61 C57 H33 118.365 1.50 +X2B C60 C59 N58 123.609 1.50 +X2B C60 C59 H34 118.365 1.50 +X2B N58 C59 H34 118.027 1.50 +X2B C59 C60 C56 119.668 1.50 +X2B C59 C60 H35 120.215 1.50 +X2B C56 C60 H35 120.118 1.50 +X2B C56 C61 C57 119.668 1.50 +X2B C56 C61 H36 120.118 1.50 +X2B C57 C61 H36 120.215 1.50 +X2B C54 C62 C66 120.274 1.50 +X2B C54 C62 H37 119.932 1.50 +X2B C66 C62 H37 119.794 1.50 +X2B C64 C63 C54 120.274 1.50 +X2B C64 C63 H38 119.794 1.50 +X2B C54 C63 H38 119.932 1.50 +X2B C63 C64 C65 120.238 1.50 +X2B C63 C64 H39 119.826 1.50 +X2B C65 C64 H39 119.936 1.50 +X2B C64 C65 C66 119.930 1.50 +X2B C64 C65 H40 120.035 1.50 +X2B C66 C65 H40 120.035 1.50 +X2B C65 C66 C62 120.238 1.50 +X2B C65 C66 H41 119.936 1.50 +X2B C62 C66 H41 119.826 1.50 +X2B C13 N10 C08 118.090 1.50 +X2B C29 N14 C28 117.421 1.50 +X2B C21 N23 C26 118.090 1.50 +X2B C32 N34 C37 117.997 1.50 +X2B C48 N47 C46 122.336 1.50 +X2B C48 N47 H42 119.316 3.00 +X2B C46 N47 H42 118.348 3.00 +X2B C49 N52 C53 121.544 3.00 +X2B C49 N52 H43 117.744 1.50 +X2B C53 N52 H43 120.712 3.00 +X2B C59 N58 C57 116.751 2.24 +X2B N10 IR07 N34 92.707 4.984 +X2B N10 IR07 C03 97.339 4.177 +X2B N10 IR07 N14 77.379 5.808 +X2B N10 IR07 C15 172.9 3.317 +X2B N10 IR07 N23 92.707 4.984 +X2B N34 IR07 C03 87.516 7.246 +X2B N34 IR07 N14 92.707 4.984 +X2B N34 IR07 C15 87.516 7.246 +X2B N34 IR07 N23 172.638 2.235 +X2B C03 IR07 N14 172.9 3.317 +X2B C03 IR07 C15 88.152 2.823 +X2B C03 IR07 N23 87.516 7.246 +X2B N14 IR07 C15 97.339 4.177 +X2B N14 IR07 N23 92.707 4.984 +X2B C15 IR07 N23 87.516 7.246 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X2B const_sp2_sp2_1 C04 C01 C03 C06 0.000 0.0 1 +X2B const_205 C03 C01 C04 C05 0.000 0.0 1 +X2B const_208 H1 C01 C04 H3 0.000 0.0 1 +X2B const_33 C09 C13 C38 C39 0.000 0.0 1 +X2B const_36 N10 C13 C38 H20 0.000 0.0 1 +X2B const_19 C09 C13 N10 C08 0.000 0.0 1 +X2B const_49 C18 C15 C17 C20 0.000 0.0 1 +X2B const_199 C17 C15 C18 C19 0.000 0.0 1 +X2B const_59 C20 C16 C19 C18 0.000 0.0 1 +X2B const_62 H7 C16 C19 H9 0.000 0.0 1 +X2B const_55 C19 C16 C20 C17 0.000 0.0 1 +X2B const_58 H7 C16 C20 H10 0.000 0.0 1 +X2B const_51 C15 C17 C20 C16 0.000 0.0 1 +X2B const_54 H8 C17 C20 H10 0.000 0.0 1 +X2B const_63 C15 C18 C19 C16 0.000 0.0 1 +X2B const_66 C21 C18 C19 H9 0.000 0.0 1 +X2B sp2_sp2_201 C19 C18 C21 C24 180.000 5.0 2 +X2B sp2_sp2_204 C15 C18 C21 N23 180.000 5.0 2 +X2B const_209 N23 C21 C24 C25 0.000 0.0 1 +X2B const_212 C18 C21 C24 H11 0.000 0.0 1 +X2B const_67 C24 C21 N23 C26 0.000 0.0 1 +X2B const_75 C26 C22 C25 C24 0.000 0.0 1 +X2B const_78 C45 C22 C25 H12 0.000 0.0 1 +X2B const_71 C25 C22 C26 N23 0.000 0.0 1 +X2B const_74 C45 C22 C26 C42 0.000 0.0 1 +X2B const_225 C26 C22 C45 C44 0.000 0.0 1 +X2B const_228 C25 C22 C45 H27 0.000 0.0 1 +X2B const_79 C21 C24 C25 C22 0.000 0.0 1 +X2B const_82 H11 C24 C25 H12 0.000 0.0 1 +X2B const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 +X2B const_12 H2 C02 C05 H4 0.000 0.0 1 +X2B const_sp2_sp2_5 C05 C02 C06 C03 0.000 0.0 1 +X2B const_sp2_sp2_8 H2 C02 C06 C08 0.000 0.0 1 +X2B const_83 C22 C26 C42 C43 0.000 0.0 1 +X2B const_86 N23 C26 C42 H24 0.000 0.0 1 +X2B const_69 C22 C26 N23 C21 0.000 0.0 1 +X2B const_99 C31 C27 C30 C29 0.000 0.0 1 +X2B const_102 H13 C27 C30 H15 0.000 0.0 1 +X2B const_195 C30 C27 C31 C28 0.000 0.0 1 +X2B const_198 H13 C27 C31 H16 0.000 0.0 1 +X2B const_111 N14 C28 C31 C27 0.000 0.0 1 +X2B const_114 H14 C28 C31 H16 0.000 0.0 1 +X2B const_109 C31 C28 N14 C29 0.000 0.0 1 +X2B const_103 N14 C29 C30 C27 0.000 0.0 1 +X2B const_106 C32 C29 C30 H15 0.000 0.0 1 +X2B sp2_sp2_189 C30 C29 C32 C35 180.000 5.0 2 +X2B sp2_sp2_192 N14 C29 C32 N34 180.000 5.0 2 +X2B const_107 C30 C29 N14 C28 0.000 0.0 1 +X2B const_115 N34 C32 C35 C36 0.000 0.0 1 +X2B const_118 C29 C32 C35 H17 0.000 0.0 1 +X2B const_193 C35 C32 N34 C37 0.000 0.0 1 +X2B const_123 C37 C33 C36 C35 0.000 0.0 1 +X2B const_126 C46 C33 C36 H18 0.000 0.0 1 +X2B const_127 C36 C33 C37 N34 0.000 0.0 1 +X2B const_130 C46 C33 C37 H19 0.000 0.0 1 +X2B sp2_sp3_26 C36 C33 C46 N47 -90.000 20.0 6 +X2B const_119 C32 C35 C36 C33 0.000 0.0 1 +X2B const_122 H17 C35 C36 H18 0.000 0.0 1 +X2B const_sp2_sp2_3 C01 C03 C06 C02 0.000 0.0 1 +X2B const_131 C33 C37 N34 C32 0.000 0.0 1 +X2B const_37 C13 C38 C39 C40 0.000 0.0 1 +X2B const_40 H20 C38 C39 H21 0.000 0.0 1 +X2B const_41 C38 C39 C40 C41 0.000 0.0 1 +X2B const_44 H21 C39 C40 H22 0.000 0.0 1 +X2B const_45 C39 C40 C41 C09 0.000 0.0 1 +X2B const_48 H22 C40 C41 H23 0.000 0.0 1 +X2B const_87 C26 C42 C43 C44 0.000 0.0 1 +X2B const_90 H24 C42 C43 H25 0.000 0.0 1 +X2B const_91 C42 C43 C44 C45 0.000 0.0 1 +X2B const_94 H25 C43 C44 H26 0.000 0.0 1 +X2B const_95 C43 C44 C45 C22 0.000 0.0 1 +X2B const_98 H26 C44 C45 H27 0.000 0.0 1 +X2B const_13 C01 C04 C05 C02 0.000 0.0 1 +X2B const_16 H3 C04 C05 H4 0.000 0.0 1 +X2B sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +X2B sp2_sp3_13 N47 C48 C49 C50 0.000 20.0 6 +X2B sp2_sp2_169 C49 C48 N47 C46 180.000 5.0 2 +X2B sp2_sp2_172 O51 C48 N47 H42 180.000 5.0 2 +X2B sp3_sp3_1 C48 C49 C50 C56 180.000 10.0 3 +X2B sp2_sp3_19 C53 N52 C49 C50 0.000 20.0 6 +X2B sp2_sp3_8 C60 C56 C50 C49 -90.000 20.0 6 +X2B sp2_sp2_177 N52 C53 C54 C63 180.000 5.0 2 +X2B sp2_sp2_180 O55 C53 C54 C62 180.000 5.0 2 +X2B sp2_sp2_185 C54 C53 N52 C49 180.000 5.0 2 +X2B sp2_sp2_188 O55 C53 N52 H43 180.000 5.0 2 +X2B const_181 C63 C54 C62 C66 0.000 0.0 1 +X2B const_184 C53 C54 C62 H37 0.000 0.0 1 +X2B const_133 C62 C54 C63 C64 0.000 0.0 1 +X2B const_136 C53 C54 C63 H38 0.000 0.0 1 +X2B const_153 C61 C56 C60 C59 0.000 0.0 1 +X2B const_156 C50 C56 C60 H35 0.000 0.0 1 +X2B const_173 C60 C56 C61 C57 0.000 0.0 1 +X2B const_176 C50 C56 C61 H36 0.000 0.0 1 +X2B const_165 N58 C57 C61 C56 0.000 0.0 1 +X2B const_168 H33 C57 C61 H36 0.000 0.0 1 +X2B const_163 C61 C57 N58 C59 0.000 0.0 1 +X2B const_157 N58 C59 C60 C56 0.000 0.0 1 +X2B const_160 H34 C59 C60 H35 0.000 0.0 1 +X2B const_161 C60 C59 N58 C57 0.000 0.0 1 +X2B const_149 C54 C62 C66 C65 0.000 0.0 1 +X2B const_152 H37 C62 C66 H41 0.000 0.0 1 +X2B const_137 C54 C63 C64 C65 0.000 0.0 1 +X2B const_140 H38 C63 C64 H39 0.000 0.0 1 +X2B const_141 C63 C64 C65 C66 0.000 0.0 1 +X2B const_144 H39 C64 C65 H40 0.000 0.0 1 +X2B const_145 C64 C65 C66 C62 0.000 0.0 1 +X2B const_148 H40 C65 C66 H41 0.000 0.0 1 +X2B sp2_sp2_213 C02 C06 C08 C11 180.000 5.0 2 +X2B sp2_sp2_216 C03 C06 C08 N10 180.000 5.0 2 +X2B const_17 C11 C08 N10 C13 0.000 0.0 1 +X2B const_217 N10 C08 C11 C12 0.000 0.0 1 +X2B const_220 C06 C08 C11 H5 0.000 0.0 1 +X2B const_21 C41 C09 C13 C38 0.000 0.0 1 +X2B const_24 C12 C09 C13 N10 0.000 0.0 1 +X2B const_221 C13 C09 C41 C40 0.000 0.0 1 +X2B const_224 C12 C09 C41 H23 0.000 0.0 1 +X2B const_25 C13 C09 C12 C11 0.000 0.0 1 +X2B const_28 C41 C09 C12 H6 0.000 0.0 1 +X2B const_29 C08 C11 C12 C09 0.000 0.0 1 +X2B const_32 H5 C11 C12 H6 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X2B chir_1 C49 N52 C48 C50 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X2B plan-1 C01 0.020 +X2B plan-1 C02 0.020 +X2B plan-1 C03 0.020 +X2B plan-1 C04 0.020 +X2B plan-1 C05 0.020 +X2B plan-1 C06 0.020 +X2B plan-1 C08 0.020 +X2B plan-1 H1 0.020 +X2B plan-1 H2 0.020 +X2B plan-1 H3 0.020 +X2B plan-1 H4 0.020 +X2B plan-2 C09 0.020 +X2B plan-2 C12 0.020 +X2B plan-2 C13 0.020 +X2B plan-2 C38 0.020 +X2B plan-2 C39 0.020 +X2B plan-2 C40 0.020 +X2B plan-2 C41 0.020 +X2B plan-2 H20 0.020 +X2B plan-2 H21 0.020 +X2B plan-2 H22 0.020 +X2B plan-2 H23 0.020 +X2B plan-2 N10 0.020 +X2B plan-3 C06 0.020 +X2B plan-3 C08 0.020 +X2B plan-3 C09 0.020 +X2B plan-3 C11 0.020 +X2B plan-3 C12 0.020 +X2B plan-3 C13 0.020 +X2B plan-3 C38 0.020 +X2B plan-3 C41 0.020 +X2B plan-3 H5 0.020 +X2B plan-3 H6 0.020 +X2B plan-3 N10 0.020 +X2B plan-4 C15 0.020 +X2B plan-4 C16 0.020 +X2B plan-4 C17 0.020 +X2B plan-4 C18 0.020 +X2B plan-4 C19 0.020 +X2B plan-4 C20 0.020 +X2B plan-4 C21 0.020 +X2B plan-4 H10 0.020 +X2B plan-4 H7 0.020 +X2B plan-4 H8 0.020 +X2B plan-4 H9 0.020 +X2B plan-5 C18 0.020 +X2B plan-5 C21 0.020 +X2B plan-5 C22 0.020 +X2B plan-5 C24 0.020 +X2B plan-5 C25 0.020 +X2B plan-5 C26 0.020 +X2B plan-5 C42 0.020 +X2B plan-5 C45 0.020 +X2B plan-5 H11 0.020 +X2B plan-5 H12 0.020 +X2B plan-5 N23 0.020 +X2B plan-6 C22 0.020 +X2B plan-6 C25 0.020 +X2B plan-6 C26 0.020 +X2B plan-6 C42 0.020 +X2B plan-6 C43 0.020 +X2B plan-6 C44 0.020 +X2B plan-6 C45 0.020 +X2B plan-6 H24 0.020 +X2B plan-6 H25 0.020 +X2B plan-6 H26 0.020 +X2B plan-6 H27 0.020 +X2B plan-6 N23 0.020 +X2B plan-7 C27 0.020 +X2B plan-7 C28 0.020 +X2B plan-7 C29 0.020 +X2B plan-7 C30 0.020 +X2B plan-7 C31 0.020 +X2B plan-7 C32 0.020 +X2B plan-7 H13 0.020 +X2B plan-7 H14 0.020 +X2B plan-7 H15 0.020 +X2B plan-7 H16 0.020 +X2B plan-7 N14 0.020 +X2B plan-8 C29 0.020 +X2B plan-8 C32 0.020 +X2B plan-8 C33 0.020 +X2B plan-8 C35 0.020 +X2B plan-8 C36 0.020 +X2B plan-8 C37 0.020 +X2B plan-8 C46 0.020 +X2B plan-8 H17 0.020 +X2B plan-8 H18 0.020 +X2B plan-8 H19 0.020 +X2B plan-8 N34 0.020 +X2B plan-9 C53 0.020 +X2B plan-9 C54 0.020 +X2B plan-9 C62 0.020 +X2B plan-9 C63 0.020 +X2B plan-9 C64 0.020 +X2B plan-9 C65 0.020 +X2B plan-9 C66 0.020 +X2B plan-9 H37 0.020 +X2B plan-9 H38 0.020 +X2B plan-9 H39 0.020 +X2B plan-9 H40 0.020 +X2B plan-9 H41 0.020 +X2B plan-10 C50 0.020 +X2B plan-10 C56 0.020 +X2B plan-10 C57 0.020 +X2B plan-10 C59 0.020 +X2B plan-10 C60 0.020 +X2B plan-10 C61 0.020 +X2B plan-10 H33 0.020 +X2B plan-10 H34 0.020 +X2B plan-10 H35 0.020 +X2B plan-10 H36 0.020 +X2B plan-10 N58 0.020 +X2B plan-11 C48 0.020 +X2B plan-11 C49 0.020 +X2B plan-11 N47 0.020 +X2B plan-11 O51 0.020 +X2B plan-12 C53 0.020 +X2B plan-12 C54 0.020 +X2B plan-12 N52 0.020 +X2B plan-12 O55 0.020 +X2B plan-13 C46 0.020 +X2B plan-13 C48 0.020 +X2B plan-13 H42 0.020 +X2B plan-13 N47 0.020 +X2B plan-14 C49 0.020 +X2B plan-14 C53 0.020 +X2B plan-14 H43 0.020 +X2B plan-14 N52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X2B ring-1 C01 YES +X2B ring-1 C02 YES +X2B ring-1 C03 YES +X2B ring-1 C04 YES +X2B ring-1 C05 YES +X2B ring-1 C06 YES +X2B ring-2 C09 YES +X2B ring-2 C13 YES +X2B ring-2 C38 YES +X2B ring-2 C39 YES +X2B ring-2 C40 YES +X2B ring-2 C41 YES +X2B ring-3 C08 YES +X2B ring-3 C09 YES +X2B ring-3 C11 YES +X2B ring-3 C12 YES +X2B ring-3 C13 YES +X2B ring-3 N10 YES +X2B ring-4 C15 YES +X2B ring-4 C16 YES +X2B ring-4 C17 YES +X2B ring-4 C18 YES +X2B ring-4 C19 YES +X2B ring-4 C20 YES +X2B ring-5 C21 YES +X2B ring-5 C22 YES +X2B ring-5 C24 YES +X2B ring-5 C25 YES +X2B ring-5 C26 YES +X2B ring-5 N23 YES +X2B ring-6 C22 YES +X2B ring-6 C26 YES +X2B ring-6 C42 YES +X2B ring-6 C43 YES +X2B ring-6 C44 YES +X2B ring-6 C45 YES +X2B ring-7 C27 YES +X2B ring-7 C28 YES +X2B ring-7 C29 YES +X2B ring-7 C30 YES +X2B ring-7 C31 YES +X2B ring-7 N14 YES +X2B ring-8 C32 YES +X2B ring-8 C33 YES +X2B ring-8 C35 YES +X2B ring-8 C36 YES +X2B ring-8 C37 YES +X2B ring-8 N34 YES +X2B ring-9 C54 YES +X2B ring-9 C62 YES +X2B ring-9 C63 YES +X2B ring-9 C64 YES +X2B ring-9 C65 YES +X2B ring-9 C66 YES +X2B ring-10 C56 YES +X2B ring-10 C57 YES +X2B ring-10 C59 YES +X2B ring-10 C60 YES +X2B ring-10 C61 YES +X2B ring-10 N58 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X2B acedrg 290 "dictionary generator" +X2B acedrg_database 12 "data source" +X2B rdkit 2019.09.1 "Chemoinformatics tool" +X2B servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X2B servalcat 0.4.62 'optimization tool' diff --git a/x/X2Q.cif b/x/X2Q.cif new file mode 100644 index 0000000000..93aecd3180 --- /dev/null +++ b/x/X2Q.cif @@ -0,0 +1,885 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X2Q X2Q . NON-POLYMER 100 62 . + +data_comp_X2Q + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X2Q IR50 IR50 IR IR 2.00 -11.531 -33.405 -8.507 +X2Q C05 C05 C CR6 0 -12.693 -35.069 -6.689 +X2Q C06 C06 C CR16 0 -13.550 -35.948 -5.971 +X2Q C07 C07 C CR16 0 -14.896 -35.717 -5.893 +X2Q C08 C08 C CR66 0 -15.433 -34.589 -6.534 +X2Q C09 C09 C CR66 0 -14.548 -33.742 -7.246 +X2Q C10 C10 C CR16 0 -15.087 -32.606 -7.886 +X2Q C11 C11 C CR16 0 -16.423 -32.337 -7.821 +X2Q C12 C12 C CR16 0 -17.291 -33.178 -7.120 +X2Q C13 C13 C CR16 0 -16.813 -34.284 -6.491 +X2Q C14 C14 C CR5 0 -11.241 -35.353 -6.750 +X2Q C15 C15 C CSP -1 -10.313 -34.763 -7.617 +X2Q C16 C16 C CR56 0 -8.989 -35.425 -7.573 +X2Q C17 C17 C CR56 0 -8.909 -36.410 -6.577 +X2Q C18 C18 C CR16 0 -7.750 -37.150 -6.378 +X2Q C19 C19 C CR16 0 -6.660 -36.886 -7.191 +X2Q C20 C20 C CR16 0 -6.726 -35.914 -8.175 +X2Q C21 C21 C CR16 0 -7.879 -35.180 -8.377 +X2Q C22 C22 C CSP -1 -11.141 -32.148 -6.964 +X2Q C23 C23 C CR56 0 -11.483 -31.631 -5.624 +X2Q C24 C24 C CR56 0 -10.428 -30.918 -5.032 +X2Q C25 C25 C CR5 0 -9.910 -31.674 -7.421 +X2Q C26 C26 C CR6 0 -9.366 -31.810 -8.787 +X2Q C27 C27 C CR16 0 -8.402 -30.878 -9.255 +X2Q C28 C28 C CR16 0 -7.874 -30.983 -10.515 +X2Q C29 C29 C CR66 0 -8.296 -32.034 -11.345 +X2Q C30 C30 C CR66 0 -9.264 -32.937 -10.840 +X2Q C31 C31 C CR16 0 -9.686 -33.997 -11.672 +X2Q C32 C32 C CR16 0 -9.173 -34.142 -12.927 +X2Q C33 C33 C CR16 0 -8.220 -33.247 -13.422 +X2Q C34 C34 C CR16 0 -7.791 -32.211 -12.654 +X2Q C35 C35 C CR16 0 -10.554 -30.348 -3.772 +X2Q C36 C36 C CR16 0 -11.756 -30.505 -3.101 +X2Q C37 C37 C CR16 0 -12.802 -31.209 -3.674 +X2Q C38 C38 C CR16 0 -12.680 -31.773 -4.930 +X2Q C39 C39 C CR6 0 -13.149 -32.558 -10.910 +X2Q C40 C40 C CR6 0 -13.192 -34.054 -10.941 +X2Q C41 C41 C CR16 0 -12.443 -36.017 -9.992 +X2Q C42 C42 C CR16 0 -13.186 -36.792 -10.847 +X2Q C43 C43 C CR16 0 -13.966 -36.164 -11.781 +X2Q C44 C44 C CR16 0 -13.983 -34.786 -11.833 +X2Q C45 C45 C CR16 0 -13.708 -31.749 -11.897 +X2Q C46 C46 C CR16 0 -13.618 -30.378 -11.769 +X2Q C47 C47 C CR6 0 -12.980 -29.814 -10.689 +X2Q C48 C48 C CR16 0 -12.450 -30.683 -9.752 +X2Q C49 C49 C CH2 0 -12.881 -28.314 -10.523 +X2Q C54 C54 C C 0 -15.012 -27.784 -9.371 +X2Q C55 C55 C CH2 0 -16.468 -27.417 -9.584 +X2Q C56 C56 C CH2 0 -17.330 -28.634 -9.919 +X2Q C58 C58 C CR6 0 -18.810 -28.346 -10.054 +X2Q C59 C59 C CR16 0 -19.383 -28.033 -11.278 +X2Q C60 C60 C CR16 0 -20.740 -27.780 -11.357 +X2Q C62 C62 C CR16 0 -21.011 -28.120 -9.133 +X2Q C63 C63 C CR16 0 -19.666 -28.387 -8.962 +X2Q N01 N01 N NRD6 0 -13.168 -33.997 -7.321 +X2Q N02 N02 N NRD6 0 -9.802 -32.808 -9.549 +X2Q N03 N03 N NRD6 0 -12.520 -32.016 -9.849 +X2Q N04 N04 N NRD6 0 -12.436 -34.673 -10.011 +X2Q N53 N53 N NH1 0 -14.189 -27.670 -10.419 +X2Q N61 N61 N NRD6 0 -21.559 -27.818 -10.308 +X2Q O57 O57 O O 0 -14.636 -28.228 -8.276 +X2Q S51 S51 S S2 0 -10.417 -36.501 -5.735 +X2Q S52 S52 S S2 0 -9.073 -30.900 -6.109 +X2Q H1 H1 H H 0 -13.179 -36.723 -5.529 +X2Q H2 H2 H H 0 -15.455 -36.303 -5.410 +X2Q H3 H3 H H 0 -14.526 -32.031 -8.351 +X2Q H4 H4 H H 0 -16.764 -31.572 -8.257 +X2Q H5 H5 H H 0 -18.214 -32.980 -7.086 +X2Q H6 H6 H H 0 -17.403 -34.844 -6.019 +X2Q H7 H7 H H 0 -7.707 -37.810 -5.706 +X2Q H8 H8 H H 0 -5.862 -37.375 -7.073 +X2Q H9 H9 H H 0 -5.972 -35.752 -8.718 +X2Q H10 H10 H H 0 -7.904 -34.528 -9.046 +X2Q H11 H11 H H 0 -8.112 -30.157 -8.678 +X2Q H12 H12 H H 0 -7.230 -30.364 -10.818 +X2Q H13 H13 H H 0 -10.314 -34.608 -11.358 +X2Q H14 H14 H H 0 -9.468 -34.857 -13.469 +X2Q H15 H15 H H 0 -7.876 -33.360 -14.294 +X2Q H16 H16 H H 0 -7.146 -31.615 -12.993 +X2Q H17 H17 H H 0 -9.840 -29.871 -3.384 +X2Q H18 H18 H H 0 -11.863 -30.129 -2.243 +X2Q H19 H19 H H 0 -13.612 -31.302 -3.200 +X2Q H20 H20 H H 0 -13.398 -32.243 -5.301 +X2Q H21 H21 H H 0 -11.905 -36.451 -9.350 +X2Q H22 H22 H H 0 -13.160 -37.733 -10.792 +X2Q H23 H23 H H 0 -14.489 -36.667 -12.383 +X2Q H24 H24 H H 0 -14.517 -34.350 -12.473 +X2Q H25 H25 H H 0 -14.146 -32.123 -12.643 +X2Q H26 H26 H H 0 -13.998 -29.823 -12.432 +X2Q H27 H27 H H 0 -12.011 -30.315 -8.999 +X2Q H28 H28 H H 0 -12.404 -27.941 -11.294 +X2Q H29 H29 H H 0 -12.359 -28.106 -9.718 +X2Q H30 H30 H H 0 -16.806 -27.003 -8.773 +X2Q H31 H31 H H 0 -16.534 -26.770 -10.306 +X2Q H32 H32 H H 0 -17.003 -29.025 -10.759 +X2Q H33 H33 H H 0 -17.199 -29.310 -9.218 +X2Q H34 H34 H H 0 -18.850 -27.993 -12.051 +X2Q H35 H35 H H 0 -21.108 -27.568 -12.199 +X2Q H36 H36 H H 0 -21.574 -28.152 -8.377 +X2Q H37 H37 H H 0 -19.331 -28.595 -8.108 +X2Q H38 H38 H H 0 -14.452 -27.233 -11.145 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X2Q C05 C[6a](N[6a]C[6a,6a])(C[5]C[5]S[5])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X2Q C06 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[5])(H){1|C<2>,1|S<2>,2|C<3>} +X2Q C07 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X2Q C08 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X2Q C09 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2Q C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X2Q C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2Q C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2Q C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X2Q C14 C[5](C[6a]C[6a]N[6a])(C[5]C[5,6a])(S[5]C[5,6a]){1|H<1>,4|C<3>} +X2Q C15 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,1|N<2>,3|C<3>} +X2Q C16 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]){2|C<3>,2|H<1>} +X2Q C17 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>} +X2Q C18 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X2Q C19 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X2Q C20 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X2Q C21 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X2Q C22 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,1|N<2>,3|C<3>} +X2Q C23 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]){2|C<3>,2|H<1>} +X2Q C24 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>} +X2Q C25 C[5](C[6a]C[6a]N[6a])(C[5]C[5,6a])(S[5]C[5,6a]){1|H<1>,4|C<3>} +X2Q C26 C[6a](N[6a]C[6a,6a])(C[5]C[5]S[5])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X2Q C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[5])(H){1|C<2>,1|S<2>,2|C<3>} +X2Q C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X2Q C29 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X2Q C30 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2Q C31 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X2Q C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2Q C33 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X2Q C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X2Q C35 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X2Q C36 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X2Q C37 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X2Q C38 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X2Q C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2Q C40 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X2Q C41 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X2Q C42 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2Q C43 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X2Q C44 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X2Q C45 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X2Q C46 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X2Q C47 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X2Q C48 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X2Q C49 C(C[6a]C[6a]2)(NCH)(H)2 +X2Q C54 C(CCHH)(NCH)(O) +X2Q C55 C(CC[6a]HH)(CNO)(H)2 +X2Q C56 C(C[6a]C[6a]2)(CCHH)(H)2 +X2Q C58 C[6a](C[6a]C[6a]H)2(CCHH){1|N<2>,2|H<1>} +X2Q C59 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2Q C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X2Q C62 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +X2Q C63 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X2Q N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X2Q N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X2Q N03 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X2Q N04 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X2Q N53 N(CC[6a]HH)(CCO)(H) +X2Q N61 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X2Q O57 O(CCN) +X2Q S51 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,3|C<3>} +X2Q S52 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,3|C<3>} +X2Q H1 H(C[6a]C[6a]2) +X2Q H2 H(C[6a]C[6a,6a]C[6a]) +X2Q H3 H(C[6a]C[6a,6a]C[6a]) +X2Q H4 H(C[6a]C[6a]2) +X2Q H5 H(C[6a]C[6a]2) +X2Q H6 H(C[6a]C[6a,6a]C[6a]) +X2Q H7 H(C[6a]C[5,6a]C[6a]) +X2Q H8 H(C[6a]C[6a]2) +X2Q H9 H(C[6a]C[6a]2) +X2Q H10 H(C[6a]C[5,6a]C[6a]) +X2Q H11 H(C[6a]C[6a]2) +X2Q H12 H(C[6a]C[6a,6a]C[6a]) +X2Q H13 H(C[6a]C[6a,6a]C[6a]) +X2Q H14 H(C[6a]C[6a]2) +X2Q H15 H(C[6a]C[6a]2) +X2Q H16 H(C[6a]C[6a,6a]C[6a]) +X2Q H17 H(C[6a]C[5,6a]C[6a]) +X2Q H18 H(C[6a]C[6a]2) +X2Q H19 H(C[6a]C[6a]2) +X2Q H20 H(C[6a]C[5,6a]C[6a]) +X2Q H21 H(C[6a]C[6a]N[6a]) +X2Q H22 H(C[6a]C[6a]2) +X2Q H23 H(C[6a]C[6a]2) +X2Q H24 H(C[6a]C[6a]2) +X2Q H25 H(C[6a]C[6a]2) +X2Q H26 H(C[6a]C[6a]2) +X2Q H27 H(C[6a]C[6a]N[6a]) +X2Q H28 H(CC[6a]HN) +X2Q H29 H(CC[6a]HN) +X2Q H30 H(CCCH) +X2Q H31 H(CCCH) +X2Q H32 H(CC[6a]CH) +X2Q H33 H(CC[6a]CH) +X2Q H34 H(C[6a]C[6a]2) +X2Q H35 H(C[6a]C[6a]N[6a]) +X2Q H36 H(C[6a]C[6a]N[6a]) +X2Q H37 H(C[6a]C[6a]2) +X2Q H38 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus 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C49 H28 SINGLE n 1.092 0.0100 0.981 0.0141 +X2Q C49 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +X2Q C55 H30 SINGLE n 1.092 0.0100 0.971 0.0178 +X2Q C55 H31 SINGLE n 1.092 0.0100 0.971 0.0178 +X2Q C56 H32 SINGLE n 1.092 0.0100 0.982 0.0162 +X2Q C56 H33 SINGLE n 1.092 0.0100 0.982 0.0162 +X2Q C59 H34 SINGLE n 1.085 0.0150 0.940 0.0102 +X2Q C60 H35 SINGLE n 1.085 0.0150 0.943 0.0157 +X2Q C62 H36 SINGLE n 1.085 0.0150 0.943 0.0157 +X2Q C63 H37 SINGLE n 1.085 0.0150 0.940 0.0102 +X2Q N53 H38 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X2Q N01 C05 C14 117.207 2.70 +X2Q N01 C05 C06 121.112 2.04 +X2Q C14 C05 C06 121.681 3.00 +X2Q C05 C06 C07 120.215 3.00 +X2Q C05 C06 H1 119.634 1.50 +X2Q C07 C06 H1 120.151 1.50 +X2Q C08 C07 C06 119.658 1.50 +X2Q C08 C07 H2 120.121 1.50 +X2Q C06 C07 H2 120.221 1.50 +X2Q C09 C08 C13 119.051 1.50 +X2Q C09 C08 C07 118.575 1.50 +X2Q C13 C08 C07 122.374 1.50 +X2Q C10 C09 N01 118.761 1.50 +X2Q C10 C09 C08 119.291 1.50 +X2Q N01 C09 C08 121.948 1.50 +X2Q C11 C10 C09 120.245 1.50 +X2Q C11 C10 H3 120.128 1.50 +X2Q C09 C10 H3 119.624 1.50 +X2Q C10 C11 C12 120.745 1.50 +X2Q C10 C11 H4 119.546 1.50 +X2Q C12 C11 H4 119.708 1.50 +X2Q C11 C12 C13 120.348 1.50 +X2Q C11 C12 H5 119.812 1.50 +X2Q C13 C12 H5 119.842 1.50 +X2Q C12 C13 C08 120.320 1.50 +X2Q C12 C13 H6 119.750 1.50 +X2Q C08 C13 H6 119.930 1.50 +X2Q C15 C14 C05 121.901 3.00 +X2Q C15 C14 S51 114.349 3.00 +X2Q C05 C14 S51 123.751 3.00 +X2Q C16 C15 C14 110.706 3.00 +X2Q C21 C16 C15 127.222 1.50 +X2Q C21 C16 C17 120.775 1.50 +X2Q C15 C16 C17 112.003 1.50 +X2Q C16 C17 C18 120.775 1.50 +X2Q C16 C17 S51 113.129 3.00 +X2Q C18 C17 S51 126.096 3.00 +X2Q C19 C18 C17 118.128 1.50 +X2Q C19 C18 H7 121.013 1.50 +X2Q C17 C18 H7 120.859 1.50 +X2Q C20 C19 C18 120.874 1.50 +X2Q C20 C19 H8 119.556 1.50 +X2Q C18 C19 H8 119.570 1.50 +X2Q C21 C20 C19 120.803 1.50 +X2Q C21 C20 H9 119.630 1.50 +X2Q C19 C20 H9 119.567 1.50 +X2Q C20 C21 C16 118.644 2.13 +X2Q C20 C21 H10 120.470 1.50 +X2Q C16 C21 H10 120.886 1.50 +X2Q C25 C22 C23 110.706 3.00 +X2Q C22 C23 C24 112.003 1.50 +X2Q C22 C23 C38 127.222 1.50 +X2Q C24 C23 C38 120.775 1.50 +X2Q S52 C24 C23 113.129 3.00 +X2Q S52 C24 C35 126.096 3.00 +X2Q C23 C24 C35 120.775 1.50 +X2Q C26 C25 C22 121.901 3.00 +X2Q C26 C25 S52 123.751 3.00 +X2Q C22 C25 S52 114.349 3.00 +X2Q N02 C26 C27 121.112 2.04 +X2Q N02 C26 C25 117.207 2.70 +X2Q C27 C26 C25 121.681 3.00 +X2Q C28 C27 C26 120.215 3.00 +X2Q C28 C27 H11 120.151 1.50 +X2Q C26 C27 H11 119.634 1.50 +X2Q C29 C28 C27 119.658 1.50 +X2Q C29 C28 H12 120.121 1.50 +X2Q C27 C28 H12 120.221 1.50 +X2Q C34 C29 C30 119.051 1.50 +X2Q C34 C29 C28 122.374 1.50 +X2Q C30 C29 C28 118.575 1.50 +X2Q C31 C30 C29 119.291 1.50 +X2Q C31 C30 N02 118.761 1.50 +X2Q C29 C30 N02 121.948 1.50 +X2Q C32 C31 C30 120.245 1.50 +X2Q C32 C31 H13 120.128 1.50 +X2Q C30 C31 H13 119.624 1.50 +X2Q C33 C32 C31 120.745 1.50 +X2Q C33 C32 H14 119.708 1.50 +X2Q C31 C32 H14 119.546 1.50 +X2Q C32 C33 C34 120.348 1.50 +X2Q C32 C33 H15 119.812 1.50 +X2Q C34 C33 H15 119.842 1.50 +X2Q C33 C34 C29 120.320 1.50 +X2Q C33 C34 H16 119.750 1.50 +X2Q C29 C34 H16 119.930 1.50 +X2Q C24 C35 C36 118.128 1.50 +X2Q C24 C35 H17 120.859 1.50 +X2Q C36 C35 H17 121.013 1.50 +X2Q C35 C36 C37 120.874 1.50 +X2Q C35 C36 H18 119.570 1.50 +X2Q C37 C36 H18 119.556 1.50 +X2Q C38 C37 C36 120.803 1.50 +X2Q C38 C37 H19 119.630 1.50 +X2Q C36 C37 H19 119.567 1.50 +X2Q C23 C38 C37 118.644 2.13 +X2Q C23 C38 H20 120.886 1.50 +X2Q C37 C38 H20 120.470 1.50 +X2Q C45 C39 C40 121.379 1.50 +X2Q C45 C39 N03 121.995 1.50 +X2Q C40 C39 N03 116.626 1.50 +X2Q C44 C40 C39 121.334 1.50 +X2Q C44 C40 N04 122.085 1.50 +X2Q C39 C40 N04 116.581 1.50 +X2Q C42 C41 N04 123.665 1.50 +X2Q C42 C41 H21 118.470 1.50 +X2Q N04 C41 H21 117.868 1.86 +X2Q C43 C42 C41 118.494 1.50 +X2Q C43 C42 H22 120.818 1.50 +X2Q C41 C42 H22 120.683 1.50 +X2Q C44 C43 C42 119.277 1.50 +X2Q C44 C43 H23 120.268 1.50 +X2Q C42 C43 H23 120.455 1.50 +X2Q C43 C44 C40 119.060 1.50 +X2Q C43 C44 H24 120.573 1.50 +X2Q C40 C44 H24 120.367 1.50 +X2Q C46 C45 C39 119.243 1.50 +X2Q C46 C45 H25 120.391 1.50 +X2Q C39 C45 H25 120.366 1.50 +X2Q C45 C46 C47 120.688 1.50 +X2Q C45 C46 H26 119.496 1.50 +X2Q C47 C46 H26 119.815 1.50 +X2Q C46 C47 C49 122.157 1.50 +X2Q C46 C47 C48 117.015 1.50 +X2Q C49 C47 C48 120.828 1.50 +X2Q C47 C48 N03 123.061 1.50 +X2Q C47 C48 H27 118.500 1.50 +X2Q N03 C48 H27 118.439 1.50 +X2Q C47 C49 N53 113.441 1.50 +X2Q C47 C49 H28 108.985 1.50 +X2Q C47 C49 H29 108.985 1.50 +X2Q N53 C49 H28 108.941 1.50 +X2Q N53 C49 H29 108.941 1.50 +X2Q H28 C49 H29 107.905 1.50 +X2Q N53 C54 C55 115.998 2.17 +X2Q N53 C54 O57 122.384 1.50 +X2Q C55 C54 O57 121.618 1.50 +X2Q C56 C55 C54 112.904 3.00 +X2Q C56 C55 H30 109.012 1.50 +X2Q C56 C55 H31 109.012 1.50 +X2Q C54 C55 H30 108.683 1.50 +X2Q C54 C55 H31 108.683 1.50 +X2Q H30 C55 H31 108.265 1.50 +X2Q C58 C56 C55 113.705 2.48 +X2Q C58 C56 H32 108.886 1.50 +X2Q C58 C56 H33 108.886 1.50 +X2Q C55 C56 H32 108.651 1.50 +X2Q C55 C56 H33 108.651 1.50 +X2Q H32 C56 H33 107.667 2.49 +X2Q C59 C58 C56 121.652 3.00 +X2Q C59 C58 C63 116.697 1.50 +X2Q C56 C58 C63 121.652 3.00 +X2Q C60 C59 C58 119.668 1.50 +X2Q C60 C59 H34 120.215 1.50 +X2Q C58 C59 H34 120.118 1.50 +X2Q C59 C60 N61 123.609 1.50 +X2Q C59 C60 H35 118.365 1.50 +X2Q N61 C60 H35 118.027 1.50 +X2Q N61 C62 C63 123.609 1.50 +X2Q N61 C62 H36 118.027 1.50 +X2Q C63 C62 H36 118.365 1.50 +X2Q C58 C63 C62 119.668 1.50 +X2Q C58 C63 H37 120.118 1.50 +X2Q C62 C63 H37 120.215 1.50 +X2Q C09 N01 C05 118.492 1.50 +X2Q C30 N02 C26 118.492 1.50 +X2Q C39 N03 C48 117.997 1.50 +X2Q C40 N04 C41 117.421 1.50 +X2Q C49 N53 C54 122.965 2.13 +X2Q C49 N53 H38 118.591 3.00 +X2Q C54 N53 H38 118.443 2.87 +X2Q C60 N61 C62 116.751 2.24 +X2Q C17 S51 C14 109.471 3.00 +X2Q C25 S52 C24 109.471 3.00 +X2Q C15 IR50 C22 88.152 2.823 +X2Q C15 IR50 N01 87.516 7.246 +X2Q C15 IR50 N03 172.9 3.317 +X2Q C15 IR50 N04 97.339 4.177 +X2Q C15 IR50 N02 87.516 7.246 +X2Q C22 IR50 N01 87.516 7.246 +X2Q C22 IR50 N03 97.339 4.177 +X2Q C22 IR50 N04 172.9 3.317 +X2Q C22 IR50 N02 87.516 7.246 +X2Q N01 IR50 N03 92.707 4.984 +X2Q N01 IR50 N04 92.707 4.984 +X2Q N01 IR50 N02 172.638 2.235 +X2Q N03 IR50 N04 77.379 5.808 +X2Q N03 IR50 N02 92.707 4.984 +X2Q N04 IR50 N02 92.707 4.984 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X2Q const_193 N01 C05 C06 C07 0.000 0.0 1 +X2Q const_196 C14 C05 C06 H1 0.000 0.0 1 +X2Q const_sp2_sp2_1 C06 C05 N01 C09 0.000 0.0 1 +X2Q sp2_sp2_189 C06 C05 C14 C15 180.000 5.0 2 +X2Q sp2_sp2_192 N01 C05 C14 S51 180.000 5.0 2 +X2Q other_tor_4 C14 C15 C16 C21 180.000 20.0 1 +X2Q const_33 C21 C16 C17 C18 0.000 0.0 1 +X2Q const_36 C15 C16 C17 S51 0.000 0.0 1 +X2Q const_37 C17 C16 C21 C20 0.000 0.0 1 +X2Q const_40 C15 C16 C21 H10 0.000 0.0 1 +X2Q const_53 C16 C17 C18 C19 0.000 0.0 1 +X2Q const_56 S51 C17 C18 H7 0.000 0.0 1 +X2Q const_49 C17 C18 C19 C20 0.000 0.0 1 +X2Q const_52 H7 C18 C19 H8 0.000 0.0 1 +X2Q const_45 C18 C19 C20 C21 0.000 0.0 1 +X2Q const_48 H8 C19 C20 H9 0.000 0.0 1 +X2Q const_41 C19 C20 C21 C16 0.000 0.0 1 +X2Q const_44 H9 C20 C21 H10 0.000 0.0 1 +X2Q other_tor_7 C25 C22 C23 C24 0.000 20.0 1 +X2Q other_tor_6 C23 C22 C25 C26 180.000 20.0 1 +X2Q const_57 C22 C23 C24 S52 0.000 0.0 1 +X2Q const_60 C38 C23 C24 C35 0.000 0.0 1 +X2Q const_201 C24 C23 C38 C37 0.000 0.0 1 +X2Q const_204 C22 C23 C38 H20 0.000 0.0 1 +X2Q const_61 C23 C24 C35 C36 0.000 0.0 1 +X2Q const_64 S52 C24 C35 H17 0.000 0.0 1 +X2Q const_13 C05 C06 C07 C08 0.000 0.0 1 +X2Q const_16 H1 C06 C07 H2 0.000 0.0 1 +X2Q sp2_sp2_185 C22 C25 C26 C27 180.000 5.0 2 +X2Q sp2_sp2_188 S52 C25 C26 N02 180.000 5.0 2 +X2Q const_181 N02 C26 C27 C28 0.000 0.0 1 +X2Q const_184 C25 C26 C27 H11 0.000 0.0 1 +X2Q const_77 C27 C26 N02 C30 0.000 0.0 1 +X2Q const_89 C26 C27 C28 C29 0.000 0.0 1 +X2Q const_92 H11 C27 C28 H12 0.000 0.0 1 +X2Q const_85 C27 C28 C29 C30 0.000 0.0 1 +X2Q const_88 H12 C28 C29 C34 0.000 0.0 1 +X2Q const_81 C34 C29 C30 C31 0.000 0.0 1 +X2Q const_84 C28 C29 C30 N02 0.000 0.0 1 +X2Q const_93 C30 C29 C34 C33 0.000 0.0 1 +X2Q const_96 C28 C29 C34 H16 0.000 0.0 1 +X2Q const_109 C29 C30 C31 C32 0.000 0.0 1 +X2Q const_112 N02 C30 C31 H13 0.000 0.0 1 +X2Q const_79 C29 C30 N02 C26 0.000 0.0 1 +X2Q const_105 C30 C31 C32 C33 0.000 0.0 1 +X2Q const_108 H13 C31 C32 H14 0.000 0.0 1 +X2Q const_101 C31 C32 C33 C34 0.000 0.0 1 +X2Q const_104 H14 C32 C33 H15 0.000 0.0 1 +X2Q const_97 C32 C33 C34 C29 0.000 0.0 1 +X2Q const_100 H15 C33 C34 H16 0.000 0.0 1 +X2Q const_sp2_sp2_9 C06 C07 C08 C09 0.000 0.0 1 +X2Q const_12 H2 C07 C08 C13 0.000 0.0 1 +X2Q const_65 C24 C35 C36 C37 0.000 0.0 1 +X2Q const_68 H17 C35 C36 H18 0.000 0.0 1 +X2Q const_69 C35 C36 C37 C38 0.000 0.0 1 +X2Q const_72 H18 C36 C37 H19 0.000 0.0 1 +X2Q const_73 C36 C37 C38 C23 0.000 0.0 1 +X2Q const_76 H19 C37 C38 H20 0.000 0.0 1 +X2Q sp2_sp2_165 C45 C39 C40 C44 180.000 5.0 2 +X2Q sp2_sp2_168 N03 C39 C40 N04 180.000 5.0 2 +X2Q const_113 N03 C39 C45 C46 0.000 0.0 1 +X2Q const_116 C40 C39 C45 H25 0.000 0.0 1 +X2Q const_171 C45 C39 N03 C48 0.000 0.0 1 +X2Q const_131 N04 C40 C44 C43 0.000 0.0 1 +X2Q const_134 C39 C40 C44 H24 0.000 0.0 1 +X2Q const_169 C44 C40 N04 C41 0.000 0.0 1 +X2Q const_143 N04 C41 C42 C43 0.000 0.0 1 +X2Q const_146 H21 C41 C42 H22 0.000 0.0 1 +X2Q const_147 C42 C41 N04 C40 0.000 0.0 1 +X2Q const_139 C41 C42 C43 C44 0.000 0.0 1 +X2Q const_142 H22 C42 C43 H23 0.000 0.0 1 +X2Q const_135 C42 C43 C44 C40 0.000 0.0 1 +X2Q const_138 H23 C43 C44 H24 0.000 0.0 1 +X2Q const_sp2_sp2_5 C13 C08 C09 C10 0.000 0.0 1 +X2Q const_sp2_sp2_8 C07 C08 C09 N01 0.000 0.0 1 +X2Q const_197 C09 C08 C13 C12 0.000 0.0 1 +X2Q const_200 C07 C08 C13 H6 0.000 0.0 1 +X2Q const_117 C39 C45 C46 C47 0.000 0.0 1 +X2Q const_120 H25 C45 C46 H26 0.000 0.0 1 +X2Q const_121 C45 C46 C47 C48 0.000 0.0 1 +X2Q const_124 H26 C46 C47 C49 0.000 0.0 1 +X2Q const_125 C46 C47 C48 N03 0.000 0.0 1 +X2Q const_128 C49 C47 C48 H27 0.000 0.0 1 +X2Q sp2_sp3_8 C46 C47 C49 N53 -90.000 20.0 6 +X2Q const_129 C47 C48 N03 C39 0.000 0.0 1 +X2Q sp2_sp3_14 C54 N53 C49 C47 120.000 20.0 6 +X2Q sp2_sp3_26 N53 C54 C55 C56 120.000 20.0 6 +X2Q sp2_sp2_173 C55 C54 N53 C49 180.000 5.0 2 +X2Q sp2_sp2_176 O57 C54 N53 H38 180.000 5.0 2 +X2Q sp3_sp3_1 C54 C55 C56 C58 180.000 10.0 3 +X2Q sp2_sp3_20 C59 C58 C56 C55 -90.000 20.0 6 +X2Q const_149 C63 C58 C59 C60 0.000 0.0 1 +X2Q const_152 C56 C58 C59 H34 0.000 0.0 1 +X2Q const_177 C59 C58 C63 C62 0.000 0.0 1 +X2Q const_180 C56 C58 C63 H37 0.000 0.0 1 +X2Q const_153 C58 C59 C60 N61 0.000 0.0 1 +X2Q const_156 H34 C59 C60 H35 0.000 0.0 1 +X2Q const_17 C08 C09 C10 C11 0.000 0.0 1 +X2Q const_20 N01 C09 C10 H3 0.000 0.0 1 +X2Q const_sp2_sp2_3 C08 C09 N01 C05 0.000 0.0 1 +X2Q const_157 C59 C60 N61 C62 0.000 0.0 1 +X2Q const_161 N61 C62 C63 C58 0.000 0.0 1 +X2Q const_164 H36 C62 C63 H37 0.000 0.0 1 +X2Q const_159 C63 C62 N61 C60 0.000 0.0 1 +X2Q const_21 C09 C10 C11 C12 0.000 0.0 1 +X2Q const_24 H3 C10 C11 H4 0.000 0.0 1 +X2Q const_25 C10 C11 C12 C13 0.000 0.0 1 +X2Q const_28 H4 C11 C12 H5 0.000 0.0 1 +X2Q const_29 C11 C12 C13 C08 0.000 0.0 1 +X2Q const_32 H5 C12 C13 H6 0.000 0.0 1 +X2Q other_tor_2 C16 C15 C14 C05 180.000 20.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X2Q plan-1 C05 0.020 +X2Q plan-1 C06 0.020 +X2Q plan-1 C07 0.020 +X2Q plan-1 C08 0.020 +X2Q plan-1 C09 0.020 +X2Q plan-1 C10 0.020 +X2Q plan-1 C13 0.020 +X2Q plan-1 C14 0.020 +X2Q plan-1 H1 0.020 +X2Q plan-1 H2 0.020 +X2Q plan-1 N01 0.020 +X2Q plan-2 C15 0.020 +X2Q plan-2 C16 0.020 +X2Q plan-2 C17 0.020 +X2Q plan-2 C18 0.020 +X2Q plan-2 C19 0.020 +X2Q plan-2 C20 0.020 +X2Q plan-2 C21 0.020 +X2Q plan-2 H10 0.020 +X2Q plan-2 H7 0.020 +X2Q plan-2 H8 0.020 +X2Q plan-2 H9 0.020 +X2Q plan-2 S51 0.020 +X2Q plan-3 C22 0.020 +X2Q plan-3 C23 0.020 +X2Q plan-3 C24 0.020 +X2Q plan-3 C35 0.020 +X2Q plan-3 C36 0.020 +X2Q plan-3 C37 0.020 +X2Q plan-3 C38 0.020 +X2Q plan-3 H17 0.020 +X2Q plan-3 H18 0.020 +X2Q plan-3 H19 0.020 +X2Q plan-3 H20 0.020 +X2Q plan-3 S52 0.020 +X2Q plan-4 C25 0.020 +X2Q plan-4 C26 0.020 +X2Q plan-4 C27 0.020 +X2Q plan-4 C28 0.020 +X2Q plan-4 C29 0.020 +X2Q plan-4 C30 0.020 +X2Q plan-4 C31 0.020 +X2Q plan-4 C34 0.020 +X2Q plan-4 H11 0.020 +X2Q plan-4 H12 0.020 +X2Q plan-4 N02 0.020 +X2Q plan-5 C28 0.020 +X2Q plan-5 C29 0.020 +X2Q plan-5 C30 0.020 +X2Q plan-5 C31 0.020 +X2Q plan-5 C32 0.020 +X2Q plan-5 C33 0.020 +X2Q plan-5 C34 0.020 +X2Q plan-5 H13 0.020 +X2Q plan-5 H14 0.020 +X2Q plan-5 H15 0.020 +X2Q plan-5 H16 0.020 +X2Q plan-5 N02 0.020 +X2Q plan-6 C39 0.020 +X2Q plan-6 C40 0.020 +X2Q plan-6 C45 0.020 +X2Q plan-6 C46 0.020 +X2Q plan-6 C47 0.020 +X2Q plan-6 C48 0.020 +X2Q plan-6 C49 0.020 +X2Q plan-6 H25 0.020 +X2Q plan-6 H26 0.020 +X2Q plan-6 H27 0.020 +X2Q plan-6 N03 0.020 +X2Q plan-7 C39 0.020 +X2Q plan-7 C40 0.020 +X2Q plan-7 C41 0.020 +X2Q plan-7 C42 0.020 +X2Q plan-7 C43 0.020 +X2Q plan-7 C44 0.020 +X2Q plan-7 H21 0.020 +X2Q plan-7 H22 0.020 +X2Q plan-7 H23 0.020 +X2Q plan-7 H24 0.020 +X2Q plan-7 N04 0.020 +X2Q plan-8 C07 0.020 +X2Q plan-8 C08 0.020 +X2Q plan-8 C09 0.020 +X2Q plan-8 C10 0.020 +X2Q plan-8 C11 0.020 +X2Q plan-8 C12 0.020 +X2Q plan-8 C13 0.020 +X2Q plan-8 H3 0.020 +X2Q plan-8 H4 0.020 +X2Q plan-8 H5 0.020 +X2Q plan-8 H6 0.020 +X2Q plan-8 N01 0.020 +X2Q plan-9 C56 0.020 +X2Q plan-9 C58 0.020 +X2Q plan-9 C59 0.020 +X2Q plan-9 C60 0.020 +X2Q plan-9 C62 0.020 +X2Q plan-9 C63 0.020 +X2Q plan-9 H34 0.020 +X2Q plan-9 H35 0.020 +X2Q plan-9 H36 0.020 +X2Q plan-9 H37 0.020 +X2Q plan-9 N61 0.020 +X2Q plan-10 C05 0.020 +X2Q plan-10 C14 0.020 +X2Q plan-10 C15 0.020 +X2Q plan-10 S51 0.020 +X2Q plan-11 C22 0.020 +X2Q plan-11 C25 0.020 +X2Q plan-11 C26 0.020 +X2Q plan-11 S52 0.020 +X2Q plan-12 C54 0.020 +X2Q plan-12 C55 0.020 +X2Q plan-12 N53 0.020 +X2Q plan-12 O57 0.020 +X2Q plan-13 C49 0.020 +X2Q plan-13 C54 0.020 +X2Q plan-13 H38 0.020 +X2Q plan-13 N53 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X2Q ring-1 C05 YES +X2Q ring-1 C06 YES +X2Q ring-1 C07 YES +X2Q ring-1 C08 YES +X2Q ring-1 C09 YES +X2Q ring-1 N01 YES +X2Q ring-2 C14 NO +X2Q ring-2 C15 NO +X2Q ring-2 C16 NO +X2Q ring-2 C17 NO +X2Q ring-2 S51 NO +X2Q ring-3 C16 YES +X2Q ring-3 C17 YES +X2Q ring-3 C18 YES +X2Q ring-3 C19 YES +X2Q ring-3 C20 YES +X2Q ring-3 C21 YES +X2Q ring-4 C22 NO +X2Q ring-4 C23 NO +X2Q ring-4 C24 NO +X2Q ring-4 C25 NO +X2Q ring-4 S52 NO +X2Q ring-5 C23 YES +X2Q ring-5 C24 YES +X2Q ring-5 C35 YES +X2Q ring-5 C36 YES +X2Q ring-5 C37 YES +X2Q ring-5 C38 YES +X2Q ring-6 C26 YES +X2Q ring-6 C27 YES +X2Q ring-6 C28 YES +X2Q ring-6 C29 YES +X2Q ring-6 C30 YES +X2Q ring-6 N02 YES +X2Q ring-7 C29 YES +X2Q ring-7 C30 YES +X2Q ring-7 C31 YES +X2Q ring-7 C32 YES +X2Q ring-7 C33 YES +X2Q ring-7 C34 YES +X2Q ring-8 C39 YES +X2Q ring-8 C45 YES +X2Q ring-8 C46 YES +X2Q ring-8 C47 YES +X2Q ring-8 C48 YES +X2Q ring-8 N03 YES +X2Q ring-9 C40 YES +X2Q ring-9 C41 YES +X2Q ring-9 C42 YES +X2Q ring-9 C43 YES +X2Q ring-9 C44 YES +X2Q ring-9 N04 YES +X2Q ring-10 C08 YES +X2Q ring-10 C09 YES +X2Q ring-10 C10 YES +X2Q ring-10 C11 YES +X2Q ring-10 C12 YES +X2Q ring-10 C13 YES +X2Q ring-11 C58 YES +X2Q ring-11 C59 YES +X2Q ring-11 C60 YES +X2Q ring-11 C62 YES +X2Q ring-11 C63 YES +X2Q ring-11 N61 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X2Q acedrg 289 "dictionary generator" +X2Q acedrg_database 12 "data source" +X2Q rdkit 2019.09.1 "Chemoinformatics tool" +X2Q servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X2Q servalcat 0.4.62 'optimization tool' diff --git a/x/X4E.cif b/x/X4E.cif new file mode 100644 index 0000000000..6bb3cf28b8 --- /dev/null +++ b/x/X4E.cif @@ -0,0 +1,885 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X4E X4E . NON-POLYMER 100 62 . + +data_comp_X4E + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X4E IR61 IR61 IR IR 2.00 -12.681 -32.806 -11.214 +X4E C06 C06 C CR16 0 -21.618 -27.423 -11.879 +X4E C07 C07 C CR6 0 -10.352 -33.108 -12.355 +X4E C08 C08 C CR16 0 -9.025 -32.900 -11.924 +X4E C09 C09 C CR16 0 -8.464 -31.663 -12.021 +X4E C10 C10 C CR66 0 -9.219 -30.618 -12.579 +X4E C11 C11 C CR66 0 -10.550 -30.889 -13.000 +X4E C12 C12 C CR16 0 -11.291 -29.825 -13.567 +X4E C13 C13 C CR16 0 -10.741 -28.583 -13.700 +X4E C14 C14 C CR16 0 -9.431 -28.327 -13.282 +X4E C15 C15 C CR16 0 -8.686 -29.317 -12.728 +X4E C16 C16 C CR5 0 -10.900 -34.405 -12.238 +X4E C17 C17 C CR5 -1 -11.891 -34.700 -11.362 +X4E C18 C18 C CR56 0 -12.574 -35.967 -11.761 +X4E C19 C19 C CR56 0 -11.866 -36.652 -12.774 +X4E C20 C20 C CR16 0 -12.331 -37.851 -13.298 +X4E C21 C21 C CR16 0 -13.514 -38.368 -12.796 +X4E C22 C22 C CR16 0 -14.216 -37.704 -11.802 +X4E C23 C23 C CR16 0 -13.759 -36.504 -11.281 +X4E C24 C24 C CR5 -1 -13.133 -31.586 -9.649 +X4E C25 C25 C CR56 0 -12.954 -30.781 -8.409 +X4E C26 C26 C CR56 0 -12.710 -29.425 -8.694 +X4E C27 C27 C CR5 0 -13.319 -30.764 -10.814 +X4E C28 C28 C CR6 0 -13.941 -31.038 -12.158 +X4E C29 C29 C CR16 0 -14.910 -30.156 -12.709 +X4E C30 C30 C CR16 0 -15.477 -30.410 -13.948 +X4E C31 C31 C CR66 0 -15.072 -31.550 -14.669 +X4E C32 C32 C CR66 0 -14.100 -32.389 -14.077 +X4E C33 C33 C CR16 0 -13.670 -33.540 -14.769 +X4E C34 C34 C CR16 0 -14.188 -33.835 -15.995 +X4E C35 C35 C CR16 0 -15.153 -33.006 -16.585 +X4E C36 C36 C CR16 0 -15.590 -31.888 -15.941 +X4E C37 C37 C CR16 0 -12.516 -28.496 -7.681 +X4E C38 C38 C CR16 0 -12.560 -28.944 -6.371 +X4E C39 C39 C CR16 0 -12.795 -30.280 -6.081 +X4E C40 C40 C CR16 0 -12.997 -31.208 -7.090 +X4E C41 C41 C CR6 0 -14.509 -33.806 -9.188 +X4E C42 C42 C CR6 0 -13.099 -34.189 -8.826 +X4E C43 C43 C CR16 0 -10.838 -33.689 -8.916 +X4E C44 C44 C CR16 0 -10.501 -34.783 -8.159 +X4E C45 C45 C CR16 0 -11.507 -35.593 -7.703 +X4E C46 C46 C CR16 0 -12.815 -35.303 -8.030 +X4E C47 C47 C CR16 0 -15.542 -33.987 -8.270 +X4E C48 C48 C CR16 0 -16.825 -33.621 -8.611 +X4E C49 C49 C CR6 0 -17.082 -33.069 -9.838 +X4E C50 C50 C CR16 0 -16.008 -32.892 -10.687 +X4E C51 C51 C CH2 0 -18.468 -32.616 -10.238 +X4E C52 C52 C C 0 -18.623 -30.598 -8.820 +X4E C53 C53 C CH2 0 -18.041 -29.200 -8.749 +X4E C54 C54 C CH2 0 -19.080 -28.105 -8.530 +X4E C55 C55 C CR6 0 -19.965 -27.842 -9.741 +X4E C56 C56 C CR16 0 -21.227 -28.415 -9.859 +X4E C58 C58 C CR16 0 -20.393 -26.810 -11.861 +X4E C59 C59 C CR16 0 -19.560 -27.021 -10.782 +X4E N01 N01 N NRD6 0 -11.134 -32.170 -12.854 +X4E N02 N02 N NRD6 0 -13.556 -32.114 -12.836 +X4E N03 N03 N NRD6 0 -14.738 -33.204 -10.385 +X4E N04 N04 N NRD6 0 -12.098 -33.400 -9.302 +X4E N05 N05 N NH1 0 -18.655 -31.184 -10.022 +X4E N57 N57 N NRD6 0 -22.051 -28.221 -10.899 +X4E O60 O60 O O 0 -18.937 -31.196 -7.781 +X4E S62 S62 S S2 0 -10.436 -35.769 -13.199 +X4E S63 S63 S S2 0 -12.720 -29.184 -10.411 +X4E H1 H1 H H 0 -22.185 -27.277 -12.617 +X4E H2 H2 H H 0 -8.522 -33.637 -11.541 +X4E H3 H3 H H 0 -7.575 -31.515 -11.741 +X4E H4 H4 H H 0 -12.167 -29.975 -13.861 +X4E H5 H5 H H 0 -11.252 -27.887 -14.081 +X4E H6 H6 H H 0 -9.065 -27.462 -13.383 +X4E H7 H7 H H 0 -7.803 -29.139 -12.455 +X4E H8 H8 H H 0 -11.852 -38.302 -13.972 +X4E H9 H9 H H 0 -13.847 -39.182 -13.135 +X4E H10 H10 H H 0 -15.020 -38.075 -11.477 +X4E H11 H11 H H 0 -14.246 -36.073 -10.611 +X4E H12 H12 H H 0 -15.184 -29.375 -12.205 +X4E H13 H13 H H 0 -16.122 -29.824 -14.308 +X4E H14 H14 H H 0 -13.020 -34.103 -14.380 +X4E H15 H15 H H 0 -13.894 -34.608 -16.451 +X4E H16 H16 H H 0 -15.502 -33.224 -17.434 +X4E H17 H17 H H 0 -16.237 -31.339 -16.347 +X4E H18 H18 H H 0 -12.356 -27.589 -7.880 +X4E H19 H19 H H 0 -12.428 -28.332 -5.666 +X4E H20 H20 H H 0 -12.821 -30.561 -5.181 +X4E H21 H21 H H 0 -13.153 -32.111 -6.879 +X4E H22 H22 H H 0 -10.144 -33.144 -9.245 +X4E H23 H23 H H 0 -9.600 -34.966 -7.950 +X4E H24 H24 H H 0 -11.308 -36.345 -7.169 +X4E H25 H25 H H 0 -13.511 -35.857 -7.717 +X4E H26 H26 H H 0 -15.374 -34.379 -7.428 +X4E H27 H27 H H 0 -17.529 -33.756 -7.997 +X4E H28 H28 H H 0 -16.180 -32.499 -11.526 +X4E H29 H29 H H 0 -19.136 -33.110 -9.715 +X4E H30 H30 H H 0 -18.615 -32.820 -11.186 +X4E H31 H31 H H 0 -17.561 -29.016 -9.573 +X4E H32 H32 H H 0 -17.402 -29.172 -8.018 +X4E H33 H33 H H 0 -18.614 -27.274 -8.292 +X4E H34 H34 H H 0 -19.645 -28.355 -7.767 +X4E H35 H35 H H 0 -21.527 -28.980 -9.161 +X4E H36 H36 H H 0 -20.124 -26.254 -12.573 +X4E H37 H37 H H 0 -18.711 -26.609 -10.749 +X4E H38 H38 H H 0 -18.669 -30.686 -10.755 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X4E C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +X4E C07 C[6a](N[6a]C[6a,6a])(C[5]C[5]S[5])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X4E C08 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[5])(H){1|C<2>,1|S<2>,2|C<3>} +X4E C09 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X4E C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X4E C11 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X4E C12 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X4E C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X4E C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X4E C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X4E C16 C[5](C[6a]C[6a]N[6a])(C[5]C[5,6a])(S[5]C[5,6a]){1|H<1>,4|C<3>} +X4E C17 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,1|N<2>,3|C<3>} +X4E C18 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]){2|C<3>,2|H<1>} +X4E C19 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>} +X4E C20 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X4E C21 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X4E C22 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X4E C23 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X4E C24 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,1|N<2>,3|C<3>} +X4E C25 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]){2|C<3>,2|H<1>} +X4E C26 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>} +X4E C27 C[5](C[6a]C[6a]N[6a])(C[5]C[5,6a])(S[5]C[5,6a]){1|H<1>,4|C<3>} +X4E C28 C[6a](N[6a]C[6a,6a])(C[5]C[5]S[5])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X4E C29 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[5])(H){1|C<2>,1|S<2>,2|C<3>} +X4E C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +X4E C31 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} +X4E C32 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X4E C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +X4E C34 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X4E C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +X4E C36 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +X4E C37 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X4E C38 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X4E C39 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X4E C40 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X4E C41 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X4E C42 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +X4E C43 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X4E C44 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X4E C45 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X4E C46 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X4E C47 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +X4E C48 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +X4E C49 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CHHN){1|C<3>,1|H<1>} +X4E C50 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X4E C51 C(C[6a]C[6a]2)(NCH)(H)2 +X4E C52 C(CCHH)(NCH)(O) +X4E C53 C(CC[6a]HH)(CNO)(H)2 +X4E C54 C(C[6a]C[6a]2)(CCHH)(H)2 +X4E C55 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>} +X4E C56 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +X4E C58 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} +X4E C59 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} +X4E N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X4E N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X4E N03 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +X4E N04 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +X4E N05 N(CC[6a]HH)(CCO)(H) +X4E N57 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +X4E O60 O(CCN) +X4E S62 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,3|C<3>} +X4E S63 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,3|C<3>} +X4E H1 H(C[6a]C[6a]N[6a]) +X4E H2 H(C[6a]C[6a]2) +X4E H3 H(C[6a]C[6a,6a]C[6a]) +X4E H4 H(C[6a]C[6a,6a]C[6a]) +X4E H5 H(C[6a]C[6a]2) +X4E H6 H(C[6a]C[6a]2) +X4E H7 H(C[6a]C[6a,6a]C[6a]) +X4E H8 H(C[6a]C[5,6a]C[6a]) +X4E H9 H(C[6a]C[6a]2) +X4E H10 H(C[6a]C[6a]2) +X4E H11 H(C[6a]C[5,6a]C[6a]) +X4E H12 H(C[6a]C[6a]2) +X4E H13 H(C[6a]C[6a,6a]C[6a]) +X4E H14 H(C[6a]C[6a,6a]C[6a]) +X4E H15 H(C[6a]C[6a]2) +X4E H16 H(C[6a]C[6a]2) +X4E H17 H(C[6a]C[6a,6a]C[6a]) +X4E H18 H(C[6a]C[5,6a]C[6a]) +X4E H19 H(C[6a]C[6a]2) +X4E H20 H(C[6a]C[6a]2) +X4E H21 H(C[6a]C[5,6a]C[6a]) +X4E H22 H(C[6a]C[6a]N[6a]) +X4E H23 H(C[6a]C[6a]2) +X4E H24 H(C[6a]C[6a]2) +X4E H25 H(C[6a]C[6a]2) +X4E H26 H(C[6a]C[6a]2) +X4E H27 H(C[6a]C[6a]2) +X4E H28 H(C[6a]C[6a]N[6a]) +X4E H29 H(CC[6a]HN) +X4E H30 H(CC[6a]HN) +X4E H31 H(CCCH) +X4E H32 H(CCCH) +X4E H33 H(CC[6a]CH) +X4E H34 H(CC[6a]CH) +X4E H35 H(C[6a]C[6a]N[6a]) +X4E H36 H(C[6a]C[6a]2) +X4E H37 H(C[6a]C[6a]2) +X4E H38 H(NCC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag 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0.0145 +X4E C14 C15 DOUBLE y 1.360 0.0112 1.360 0.0112 +X4E C16 C17 DOUBLE n 1.382 0.0200 1.382 0.0200 +X4E C16 S62 SINGLE n 1.742 0.0152 1.742 0.0152 +X4E C17 C18 SINGLE n 1.447 0.0200 1.447 0.0200 +X4E C18 C19 DOUBLE y 1.406 0.0188 1.406 0.0188 +X4E C18 C23 SINGLE y 1.383 0.0164 1.383 0.0164 +X4E C19 C20 SINGLE y 1.389 0.0117 1.389 0.0117 +X4E C19 S62 SINGLE n 1.742 0.0124 1.742 0.0124 +X4E C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 +X4E C21 C22 SINGLE y 1.386 0.0132 1.386 0.0132 +X4E C22 C23 DOUBLE y 1.385 0.0118 1.385 0.0118 +X4E C24 C25 SINGLE n 1.447 0.0200 1.447 0.0200 +X4E C24 C27 DOUBLE n 1.382 0.0200 1.382 0.0200 +X4E C25 C26 DOUBLE y 1.406 0.0188 1.406 0.0188 +X4E C25 C40 SINGLE y 1.383 0.0164 1.383 0.0164 +X4E C26 C37 SINGLE y 1.389 0.0117 1.389 0.0117 +X4E C26 S63 SINGLE n 1.742 0.0124 1.742 0.0124 +X4E C27 C28 SINGLE n 1.464 0.0200 1.464 0.0200 +X4E C27 S63 SINGLE n 1.742 0.0152 1.742 0.0152 +X4E C28 C29 DOUBLE y 1.413 0.0135 1.413 0.0135 +X4E C28 N02 SINGLE y 1.320 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y 1.379 0.0146 1.379 0.0146 +X4E C47 C48 SINGLE y 1.382 0.0100 1.382 0.0100 +X4E C48 C49 DOUBLE y 1.379 0.0157 1.379 0.0157 +X4E C49 C50 SINGLE y 1.377 0.0187 1.377 0.0187 +X4E C49 C51 SINGLE n 1.510 0.0100 1.510 0.0100 +X4E C50 N03 DOUBLE y 1.335 0.0100 1.335 0.0100 +X4E C51 N05 SINGLE n 1.457 0.0115 1.457 0.0115 +X4E C52 C53 SINGLE n 1.513 0.0100 1.513 0.0100 +X4E C52 N05 SINGLE n 1.330 0.0100 1.330 0.0100 +X4E C52 O60 DOUBLE n 1.234 0.0183 1.234 0.0183 +X4E C53 C54 SINGLE n 1.525 0.0186 1.525 0.0186 +X4E C54 C55 SINGLE n 1.516 0.0200 1.516 0.0200 +X4E C55 C56 SINGLE y 1.390 0.0107 1.390 0.0107 +X4E C55 C59 DOUBLE y 1.385 0.0130 1.385 0.0130 +X4E C56 N57 DOUBLE y 1.342 0.0145 1.342 0.0145 +X4E C58 C59 SINGLE y 1.378 0.0184 1.378 0.0184 +X4E C06 H1 SINGLE n 1.085 0.0150 0.942 0.0182 +X4E C08 H2 SINGLE n 1.085 0.0150 0.970 0.0200 +X4E C09 H3 SINGLE n 1.085 0.0150 0.943 0.0174 +X4E C12 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C13 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C14 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C15 H7 SINGLE n 1.085 0.0150 0.941 0.0175 +X4E C20 H8 SINGLE n 1.085 0.0150 0.942 0.0180 +X4E C21 H9 SINGLE n 1.085 0.0150 0.943 0.0183 +X4E C22 H10 SINGLE n 1.085 0.0150 0.943 0.0182 +X4E C23 H11 SINGLE n 1.085 0.0150 0.942 0.0176 +X4E C29 H12 SINGLE n 1.085 0.0150 0.970 0.0200 +X4E C30 H13 SINGLE n 1.085 0.0150 0.943 0.0174 +X4E C33 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C34 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C35 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C36 H17 SINGLE n 1.085 0.0150 0.941 0.0175 +X4E C37 H18 SINGLE n 1.085 0.0150 0.942 0.0180 +X4E C38 H19 SINGLE n 1.085 0.0150 0.943 0.0183 +X4E C39 H20 SINGLE n 1.085 0.0150 0.943 0.0182 +X4E C40 H21 SINGLE n 1.085 0.0150 0.942 0.0176 +X4E C43 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C44 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +X4E C45 H24 SINGLE n 1.085 0.0150 0.943 0.0195 +X4E C46 H25 SINGLE n 1.085 0.0150 0.944 0.0200 +X4E C47 H26 SINGLE n 1.085 0.0150 0.944 0.0130 +X4E C48 H27 SINGLE n 1.085 0.0150 0.944 0.0143 +X4E C50 H28 SINGLE n 1.085 0.0150 0.947 0.0200 +X4E C51 H29 SINGLE n 1.092 0.0100 0.981 0.0141 +X4E C51 H30 SINGLE n 1.092 0.0100 0.981 0.0141 +X4E C53 H31 SINGLE n 1.092 0.0100 0.971 0.0178 +X4E C53 H32 SINGLE n 1.092 0.0100 0.971 0.0178 +X4E C54 H33 SINGLE n 1.092 0.0100 0.982 0.0162 +X4E C54 H34 SINGLE n 1.092 0.0100 0.982 0.0162 +X4E C56 H35 SINGLE n 1.085 0.0150 0.947 0.0200 +X4E C58 H36 SINGLE n 1.085 0.0150 0.943 0.0128 +X4E C59 H37 SINGLE n 1.085 0.0150 0.944 0.0143 +X4E N05 H38 SINGLE n 1.013 0.0120 0.885 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X4E C58 C06 N57 123.172 2.84 +X4E C58 C06 H1 118.628 1.50 +X4E N57 C06 H1 118.200 1.50 +X4E C08 C07 C16 121.681 3.00 +X4E C08 C07 N01 121.112 2.04 +X4E C16 C07 N01 117.207 2.70 +X4E C07 C08 C09 120.215 3.00 +X4E C07 C08 H2 119.634 1.50 +X4E C09 C08 H2 120.151 1.50 +X4E C08 C09 C10 119.658 1.50 +X4E C08 C09 H3 120.221 1.50 +X4E C10 C09 H3 120.121 1.50 +X4E C09 C10 C11 118.575 1.50 +X4E C09 C10 C15 122.374 1.50 +X4E C11 C10 C15 119.051 1.50 +X4E C10 C11 C12 119.291 1.50 +X4E C10 C11 N01 121.948 1.50 +X4E C12 C11 N01 118.761 1.50 +X4E C11 C12 C13 120.245 1.50 +X4E C11 C12 H4 119.624 1.50 +X4E C13 C12 H4 120.128 1.50 +X4E C12 C13 C14 120.745 1.50 +X4E C12 C13 H5 119.546 1.50 +X4E C14 C13 H5 119.708 1.50 +X4E C13 C14 C15 120.348 1.50 +X4E C13 C14 H6 119.812 1.50 +X4E C15 C14 H6 119.842 1.50 +X4E C10 C15 C14 120.320 1.50 +X4E C10 C15 H7 119.930 1.50 +X4E C14 C15 H7 119.750 1.50 +X4E C07 C16 C17 121.901 3.00 +X4E C07 C16 S62 123.751 3.00 +X4E C17 C16 S62 114.349 3.00 +X4E C16 C17 C18 120.000 3.00 +X4E C17 C18 C19 111.825 1.50 +X4E C17 C18 C23 127.399 1.50 +X4E C19 C18 C23 120.775 1.50 +X4E C18 C19 C20 120.775 1.50 +X4E C18 C19 S62 113.129 3.00 +X4E C20 C19 S62 126.096 3.00 +X4E C19 C20 C21 118.128 1.50 +X4E C19 C20 H8 120.859 1.50 +X4E C21 C20 H8 121.013 1.50 +X4E C20 C21 C22 120.874 1.50 +X4E C20 C21 H9 119.570 1.50 +X4E C22 C21 H9 119.556 1.50 +X4E C21 C22 C23 120.803 1.50 +X4E C21 C22 H10 119.567 1.50 +X4E C23 C22 H10 119.630 1.50 +X4E C18 C23 C22 118.644 2.13 +X4E C18 C23 H11 120.886 1.50 +X4E C22 C23 H11 120.470 1.50 +X4E C25 C24 C27 120.000 3.00 +X4E C24 C25 C26 111.825 1.50 +X4E C24 C25 C40 127.399 1.50 +X4E C26 C25 C40 120.775 1.50 +X4E C25 C26 C37 120.775 1.50 +X4E C25 C26 S63 113.129 3.00 +X4E C37 C26 S63 126.096 3.00 +X4E C24 C27 C28 121.901 3.00 +X4E C24 C27 S63 114.349 3.00 +X4E C28 C27 S63 123.751 3.00 +X4E C27 C28 C29 121.681 3.00 +X4E C27 C28 N02 117.207 2.70 +X4E C29 C28 N02 121.112 2.04 +X4E C28 C29 C30 120.215 3.00 +X4E C28 C29 H12 119.634 1.50 +X4E C30 C29 H12 120.151 1.50 +X4E C29 C30 C31 119.658 1.50 +X4E C29 C30 H13 120.221 1.50 +X4E C31 C30 H13 120.121 1.50 +X4E C30 C31 C32 118.575 1.50 +X4E C30 C31 C36 122.374 1.50 +X4E C32 C31 C36 119.051 1.50 +X4E C31 C32 C33 119.291 1.50 +X4E C31 C32 N02 121.948 1.50 +X4E C33 C32 N02 118.761 1.50 +X4E C32 C33 C34 120.245 1.50 +X4E C32 C33 H14 119.624 1.50 +X4E C34 C33 H14 120.128 1.50 +X4E C33 C34 C35 120.745 1.50 +X4E C33 C34 H15 119.546 1.50 +X4E C35 C34 H15 119.708 1.50 +X4E C34 C35 C36 120.348 1.50 +X4E C34 C35 H16 119.812 1.50 +X4E C36 C35 H16 119.842 1.50 +X4E C31 C36 C35 120.320 1.50 +X4E C31 C36 H17 119.930 1.50 +X4E C35 C36 H17 119.750 1.50 +X4E C26 C37 C38 118.128 1.50 +X4E C26 C37 H18 120.859 1.50 +X4E C38 C37 H18 121.013 1.50 +X4E C37 C38 C39 120.874 1.50 +X4E C37 C38 H19 119.570 1.50 +X4E C39 C38 H19 119.556 1.50 +X4E C38 C39 C40 120.803 1.50 +X4E C38 C39 H20 119.567 1.50 +X4E C40 C39 H20 119.630 1.50 +X4E C25 C40 C39 118.644 2.13 +X4E C25 C40 H21 120.886 1.50 +X4E C39 C40 H21 120.470 1.50 +X4E C42 C41 C47 121.379 1.50 +X4E C42 C41 N03 116.626 1.50 +X4E C47 C41 N03 121.995 1.50 +X4E C41 C42 C46 121.334 1.50 +X4E C41 C42 N04 116.581 1.50 +X4E C46 C42 N04 122.085 1.50 +X4E C44 C43 N04 123.665 1.50 +X4E C44 C43 H22 118.470 1.50 +X4E N04 C43 H22 117.868 1.86 +X4E C43 C44 C45 118.494 1.50 +X4E C43 C44 H23 120.683 1.50 +X4E C45 C44 H23 120.818 1.50 +X4E C44 C45 C46 119.277 1.50 +X4E C44 C45 H24 120.455 1.50 +X4E C46 C45 H24 120.268 1.50 +X4E C42 C46 C45 119.060 1.50 +X4E C42 C46 H25 120.367 1.50 +X4E C45 C46 H25 120.573 1.50 +X4E C41 C47 C48 119.243 1.50 +X4E C41 C47 H26 120.366 1.50 +X4E C48 C47 H26 120.391 1.50 +X4E C47 C48 C49 120.688 1.50 +X4E C47 C48 H27 119.496 1.50 +X4E C49 C48 H27 119.815 1.50 +X4E C48 C49 C50 117.015 1.50 +X4E C48 C49 C51 122.157 1.50 +X4E C50 C49 C51 120.828 1.50 +X4E C49 C50 N03 123.061 1.50 +X4E C49 C50 H28 118.500 1.50 +X4E N03 C50 H28 118.439 1.50 +X4E C49 C51 N05 113.441 1.50 +X4E C49 C51 H29 108.985 1.50 +X4E C49 C51 H30 108.985 1.50 +X4E N05 C51 H29 108.941 1.50 +X4E N05 C51 H30 108.941 1.50 +X4E H29 C51 H30 107.905 1.50 +X4E C53 C52 N05 115.998 2.17 +X4E C53 C52 O60 121.618 1.50 +X4E N05 C52 O60 122.384 1.50 +X4E C52 C53 C54 112.904 3.00 +X4E C52 C53 H31 108.683 1.50 +X4E C52 C53 H32 108.683 1.50 +X4E C54 C53 H31 109.012 1.50 +X4E C54 C53 H32 109.012 1.50 +X4E H31 C53 H32 108.265 1.50 +X4E C53 C54 C55 112.967 3.00 +X4E C53 C54 H33 108.651 1.50 +X4E C53 C54 H34 108.651 1.50 +X4E C55 C54 H33 108.794 1.50 +X4E C55 C54 H34 108.794 1.50 +X4E H33 C54 H34 107.667 2.49 +X4E C54 C55 C56 121.661 2.40 +X4E C54 C55 C59 121.814 3.00 +X4E C56 C55 C59 116.525 1.50 +X4E C55 C56 N57 124.294 1.50 +X4E C55 C56 H35 118.144 3.00 +X4E N57 C56 H35 117.561 1.50 +X4E C06 C58 C59 118.766 1.50 +X4E C06 C58 H36 120.602 1.50 +X4E C59 C58 H36 120.633 1.50 +X4E C55 C59 C58 119.972 1.50 +X4E C55 C59 H37 119.723 1.88 +X4E C58 C59 H37 120.305 1.50 +X4E C07 N01 C11 118.492 1.50 +X4E C28 N02 C32 118.492 1.50 +X4E C41 N03 C50 117.997 1.50 +X4E C42 N04 C43 117.421 1.50 +X4E C51 N05 C52 122.965 2.13 +X4E C51 N05 H38 118.591 3.00 +X4E C52 N05 H38 118.443 2.87 +X4E C06 N57 C56 117.271 1.50 +X4E C16 S62 C19 109.471 3.00 +X4E C26 S63 C27 109.471 3.00 +X4E C17 IR61 N01 97.339 4.177 +X4E C17 IR61 N02 87.516 7.246 +X4E C17 IR61 N03 172.9 3.317 +X4E C17 IR61 C24 88.152 2.823 +X4E C17 IR61 N04 87.516 7.246 +X4E N01 IR61 N02 92.707 4.984 +X4E N01 IR61 N03 77.379 5.808 +X4E N01 IR61 C24 172.9 3.317 +X4E N01 IR61 N04 92.707 4.984 +X4E N02 IR61 N03 92.707 4.984 +X4E N02 IR61 C24 87.516 7.246 +X4E N02 IR61 N04 172.638 2.235 +X4E N03 IR61 C24 97.339 4.177 +X4E N03 IR61 N04 92.707 4.984 +X4E C24 IR61 N04 87.516 7.246 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X4E const_sp2_sp2_1 N57 C06 C58 C59 0.000 0.0 1 +X4E const_sp2_sp2_4 H1 C06 C58 H36 0.000 0.0 1 +X4E const_169 C58 C06 N57 C56 0.000 0.0 1 +X4E sp2_sp2_53 S62 C16 C17 C18 0.000 5.0 1 +X4E sp2_sp2_55 C16 C17 C18 C19 0.000 5.0 1 +X4E const_57 C17 C18 C19 S62 0.000 0.0 1 +X4E const_60 C23 C18 C19 C20 0.000 0.0 1 +X4E const_181 C19 C18 C23 C22 0.000 0.0 1 +X4E const_184 C17 C18 C23 H11 0.000 0.0 1 +X4E const_61 C18 C19 C20 C21 0.000 0.0 1 +X4E const_64 S62 C19 C20 H8 0.000 0.0 1 +X4E const_65 C19 C20 C21 C22 0.000 0.0 1 +X4E const_68 H8 C20 C21 H9 0.000 0.0 1 +X4E const_69 C20 C21 C22 C23 0.000 0.0 1 +X4E const_72 H9 C21 C22 H10 0.000 0.0 1 +X4E const_73 C21 C22 C23 C18 0.000 0.0 1 +X4E const_76 H10 C22 C23 H11 0.000 0.0 1 +X4E sp2_sp2_77 C27 C24 C25 C26 0.000 5.0 1 +X4E sp2_sp2_185 C25 C24 C27 S63 0.000 5.0 1 +X4E const_79 C24 C25 C26 S63 0.000 0.0 1 +X4E const_82 C40 C25 C26 C37 0.000 0.0 1 +X4E const_187 C26 C25 C40 C39 0.000 0.0 1 +X4E const_190 C24 C25 C40 H21 0.000 0.0 1 +X4E sp2_sp2_171 C08 C07 C16 C17 180.000 5.0 2 +X4E sp2_sp2_174 N01 C07 C16 S62 180.000 5.0 2 +X4E const_19 N01 C07 C08 C09 0.000 0.0 1 +X4E const_22 C16 C07 C08 H2 0.000 0.0 1 +X4E const_175 C08 C07 N01 C11 0.000 0.0 1 +X4E const_83 C25 C26 C37 C38 0.000 0.0 1 +X4E const_86 S63 C26 C37 H18 0.000 0.0 1 +X4E sp2_sp2_191 C24 C27 C28 C29 180.000 5.0 2 +X4E sp2_sp2_194 S63 C27 C28 N02 180.000 5.0 2 +X4E const_99 N02 C28 C29 C30 0.000 0.0 1 +X4E const_102 C27 C28 C29 H12 0.000 0.0 1 +X4E const_195 C29 C28 N02 C32 0.000 0.0 1 +X4E const_103 C28 C29 C30 C31 0.000 0.0 1 +X4E const_106 H12 C29 C30 H13 0.000 0.0 1 +X4E const_107 C29 C30 C31 C32 0.000 0.0 1 +X4E const_110 H13 C30 C31 C36 0.000 0.0 1 +X4E const_111 C30 C31 C32 N02 0.000 0.0 1 +X4E const_114 C36 C31 C32 C33 0.000 0.0 1 +X4E const_197 C32 C31 C36 C35 0.000 0.0 1 +X4E const_200 C30 C31 C36 H17 0.000 0.0 1 +X4E const_117 C31 C32 C33 C34 0.000 0.0 1 +X4E const_120 N02 C32 C33 H14 0.000 0.0 1 +X4E const_115 C31 C32 N02 C28 0.000 0.0 1 +X4E const_121 C32 C33 C34 C35 0.000 0.0 1 +X4E const_124 H14 C33 C34 H15 0.000 0.0 1 +X4E const_125 C33 C34 C35 C36 0.000 0.0 1 +X4E const_128 H15 C34 C35 H16 0.000 0.0 1 +X4E const_129 C34 C35 C36 C31 0.000 0.0 1 +X4E const_132 H16 C35 C36 H17 0.000 0.0 1 +X4E const_23 C07 C08 C09 C10 0.000 0.0 1 +X4E const_26 H2 C08 C09 H3 0.000 0.0 1 +X4E const_87 C26 C37 C38 C39 0.000 0.0 1 +X4E const_90 H18 C37 C38 H19 0.000 0.0 1 +X4E const_91 C37 C38 C39 C40 0.000 0.0 1 +X4E const_94 H19 C38 C39 H20 0.000 0.0 1 +X4E const_95 C38 C39 C40 C25 0.000 0.0 1 +X4E const_98 H20 C39 C40 H21 0.000 0.0 1 +X4E sp2_sp2_201 C47 C41 C42 C46 180.000 5.0 2 +X4E sp2_sp2_204 N03 C41 C42 N04 180.000 5.0 2 +X4E const_133 N03 C41 C47 C48 0.000 0.0 1 +X4E const_136 C42 C41 C47 H26 0.000 0.0 1 +X4E const_205 C47 C41 N03 C50 0.000 0.0 1 +X4E const_151 N04 C42 C46 C45 0.000 0.0 1 +X4E const_154 C41 C42 C46 H25 0.000 0.0 1 +X4E const_207 C46 C42 N04 C43 0.000 0.0 1 +X4E const_163 N04 C43 C44 C45 0.000 0.0 1 +X4E const_166 H22 C43 C44 H23 0.000 0.0 1 +X4E const_167 C44 C43 N04 C42 0.000 0.0 1 +X4E const_159 C43 C44 C45 C46 0.000 0.0 1 +X4E const_162 H23 C44 C45 H24 0.000 0.0 1 +X4E const_155 C44 C45 C46 C42 0.000 0.0 1 +X4E const_158 H24 C45 C46 H25 0.000 0.0 1 +X4E const_27 C08 C09 C10 C11 0.000 0.0 1 +X4E const_30 H3 C09 C10 C15 0.000 0.0 1 +X4E const_137 C41 C47 C48 C49 0.000 0.0 1 +X4E const_140 H26 C47 C48 H27 0.000 0.0 1 +X4E const_141 C47 C48 C49 C50 0.000 0.0 1 +X4E const_144 H27 C48 C49 C51 0.000 0.0 1 +X4E const_145 C48 C49 C50 N03 0.000 0.0 1 +X4E const_148 C51 C49 C50 H28 0.000 0.0 1 +X4E sp2_sp3_10 C48 C49 C51 N05 -90.000 20.0 6 +X4E const_149 C49 C50 N03 C41 0.000 0.0 1 +X4E sp2_sp3_16 C52 N05 C51 C49 120.000 20.0 6 +X4E sp2_sp3_22 N05 C52 C53 C54 120.000 20.0 6 +X4E sp2_sp2_209 C53 C52 N05 C51 180.000 5.0 2 +X4E sp2_sp2_212 O60 C52 N05 H38 180.000 5.0 2 +X4E sp3_sp3_1 C52 C53 C54 C55 180.000 10.0 3 +X4E sp2_sp3_28 C56 C55 C54 C53 -90.000 20.0 6 +X4E const_13 C59 C55 C56 N57 0.000 0.0 1 +X4E const_16 C54 C55 C56 H35 0.000 0.0 1 +X4E const_sp2_sp2_9 C56 C55 C59 C58 0.000 0.0 1 +X4E const_12 C54 C55 C59 H37 0.000 0.0 1 +X4E const_31 C09 C10 C11 N01 0.000 0.0 1 +X4E const_34 C15 C10 C11 C12 0.000 0.0 1 +X4E const_177 C11 C10 C15 C14 0.000 0.0 1 +X4E const_180 C09 C10 C15 H7 0.000 0.0 1 +X4E const_17 C55 C56 N57 C06 0.000 0.0 1 +X4E const_sp2_sp2_5 C06 C58 C59 C55 0.000 0.0 1 +X4E const_sp2_sp2_8 H36 C58 C59 H37 0.000 0.0 1 +X4E const_35 C10 C11 N01 C07 0.000 0.0 1 +X4E const_37 C10 C11 C12 C13 0.000 0.0 1 +X4E const_40 N01 C11 C12 H4 0.000 0.0 1 +X4E const_41 C11 C12 C13 C14 0.000 0.0 1 +X4E const_44 H4 C12 C13 H5 0.000 0.0 1 +X4E const_45 C12 C13 C14 C15 0.000 0.0 1 +X4E const_48 H5 C13 C14 H6 0.000 0.0 1 +X4E const_49 C13 C14 C15 C10 0.000 0.0 1 +X4E const_52 H6 C14 C15 H7 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X4E plan-1 C06 0.020 +X4E plan-1 C54 0.020 +X4E plan-1 C55 0.020 +X4E plan-1 C56 0.020 +X4E plan-1 C58 0.020 +X4E plan-1 C59 0.020 +X4E plan-1 H1 0.020 +X4E plan-1 H35 0.020 +X4E plan-1 H36 0.020 +X4E plan-1 H37 0.020 +X4E plan-1 N57 0.020 +X4E plan-2 C17 0.020 +X4E plan-2 C18 0.020 +X4E plan-2 C19 0.020 +X4E plan-2 C20 0.020 +X4E plan-2 C21 0.020 +X4E plan-2 C22 0.020 +X4E plan-2 C23 0.020 +X4E plan-2 H10 0.020 +X4E plan-2 H11 0.020 +X4E plan-2 H8 0.020 +X4E plan-2 H9 0.020 +X4E plan-2 S62 0.020 +X4E plan-3 C24 0.020 +X4E plan-3 C25 0.020 +X4E plan-3 C26 0.020 +X4E plan-3 C37 0.020 +X4E plan-3 C38 0.020 +X4E plan-3 C39 0.020 +X4E plan-3 C40 0.020 +X4E plan-3 H18 0.020 +X4E plan-3 H19 0.020 +X4E plan-3 H20 0.020 +X4E plan-3 H21 0.020 +X4E plan-3 S63 0.020 +X4E plan-4 C07 0.020 +X4E plan-4 C08 0.020 +X4E plan-4 C09 0.020 +X4E plan-4 C10 0.020 +X4E plan-4 C11 0.020 +X4E plan-4 C12 0.020 +X4E plan-4 C15 0.020 +X4E plan-4 C16 0.020 +X4E plan-4 H2 0.020 +X4E plan-4 H3 0.020 +X4E plan-4 N01 0.020 +X4E plan-5 C27 0.020 +X4E plan-5 C28 0.020 +X4E plan-5 C29 0.020 +X4E plan-5 C30 0.020 +X4E plan-5 C31 0.020 +X4E plan-5 C32 0.020 +X4E plan-5 C33 0.020 +X4E plan-5 C36 0.020 +X4E plan-5 H12 0.020 +X4E plan-5 H13 0.020 +X4E plan-5 N02 0.020 +X4E plan-6 C30 0.020 +X4E plan-6 C31 0.020 +X4E plan-6 C32 0.020 +X4E plan-6 C33 0.020 +X4E plan-6 C34 0.020 +X4E plan-6 C35 0.020 +X4E plan-6 C36 0.020 +X4E plan-6 H14 0.020 +X4E plan-6 H15 0.020 +X4E plan-6 H16 0.020 +X4E plan-6 H17 0.020 +X4E plan-6 N02 0.020 +X4E plan-7 C41 0.020 +X4E plan-7 C42 0.020 +X4E plan-7 C47 0.020 +X4E plan-7 C48 0.020 +X4E plan-7 C49 0.020 +X4E plan-7 C50 0.020 +X4E plan-7 C51 0.020 +X4E plan-7 H26 0.020 +X4E plan-7 H27 0.020 +X4E plan-7 H28 0.020 +X4E plan-7 N03 0.020 +X4E plan-8 C41 0.020 +X4E plan-8 C42 0.020 +X4E plan-8 C43 0.020 +X4E plan-8 C44 0.020 +X4E plan-8 C45 0.020 +X4E plan-8 C46 0.020 +X4E plan-8 H22 0.020 +X4E plan-8 H23 0.020 +X4E plan-8 H24 0.020 +X4E plan-8 H25 0.020 +X4E plan-8 N04 0.020 +X4E plan-9 C09 0.020 +X4E plan-9 C10 0.020 +X4E plan-9 C11 0.020 +X4E plan-9 C12 0.020 +X4E plan-9 C13 0.020 +X4E plan-9 C14 0.020 +X4E plan-9 C15 0.020 +X4E plan-9 H4 0.020 +X4E plan-9 H5 0.020 +X4E plan-9 H6 0.020 +X4E plan-9 H7 0.020 +X4E plan-9 N01 0.020 +X4E plan-10 C07 0.020 +X4E plan-10 C16 0.020 +X4E plan-10 C17 0.020 +X4E plan-10 S62 0.020 +X4E plan-11 C24 0.020 +X4E plan-11 C27 0.020 +X4E plan-11 C28 0.020 +X4E plan-11 S63 0.020 +X4E plan-12 C52 0.020 +X4E plan-12 C53 0.020 +X4E plan-12 N05 0.020 +X4E plan-12 O60 0.020 +X4E plan-13 C51 0.020 +X4E plan-13 C52 0.020 +X4E plan-13 H38 0.020 +X4E plan-13 N05 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X4E ring-1 C06 YES +X4E ring-1 C55 YES +X4E ring-1 C56 YES +X4E ring-1 C58 YES +X4E ring-1 C59 YES +X4E ring-1 N57 YES +X4E ring-2 C16 NO +X4E ring-2 C17 NO +X4E ring-2 C18 NO +X4E ring-2 C19 NO +X4E ring-2 S62 NO +X4E ring-3 C18 YES +X4E ring-3 C19 YES +X4E ring-3 C20 YES +X4E ring-3 C21 YES +X4E ring-3 C22 YES +X4E ring-3 C23 YES +X4E ring-4 C24 NO +X4E ring-4 C25 NO +X4E ring-4 C26 NO +X4E ring-4 C27 NO +X4E ring-4 S63 NO +X4E ring-5 C25 YES +X4E ring-5 C26 YES +X4E ring-5 C37 YES +X4E ring-5 C38 YES +X4E ring-5 C39 YES +X4E ring-5 C40 YES +X4E ring-6 C07 YES +X4E ring-6 C08 YES +X4E ring-6 C09 YES +X4E ring-6 C10 YES +X4E ring-6 C11 YES +X4E ring-6 N01 YES +X4E ring-7 C28 YES +X4E ring-7 C29 YES +X4E ring-7 C30 YES +X4E ring-7 C31 YES +X4E ring-7 C32 YES +X4E ring-7 N02 YES +X4E ring-8 C31 YES +X4E ring-8 C32 YES +X4E ring-8 C33 YES +X4E ring-8 C34 YES +X4E ring-8 C35 YES +X4E ring-8 C36 YES +X4E ring-9 C41 YES +X4E ring-9 C47 YES +X4E ring-9 C48 YES +X4E ring-9 C49 YES +X4E ring-9 C50 YES +X4E ring-9 N03 YES +X4E ring-10 C42 YES +X4E ring-10 C43 YES +X4E ring-10 C44 YES +X4E ring-10 C45 YES +X4E ring-10 C46 YES +X4E ring-10 N04 YES +X4E ring-11 C10 YES +X4E ring-11 C11 YES +X4E ring-11 C12 YES +X4E ring-11 C13 YES +X4E ring-11 C14 YES +X4E ring-11 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X4E acedrg 290 "dictionary generator" +X4E acedrg_database 12 "data source" +X4E rdkit 2019.09.1 "Chemoinformatics tool" +X4E servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X4E servalcat 0.4.62 'optimization tool' diff --git a/x/X8P.cif b/x/X8P.cif new file mode 100644 index 0000000000..81eed6dd6c --- /dev/null +++ b/x/X8P.cif @@ -0,0 +1,1020 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X8P X8P . NON-POLYMER 132 70 . + +data_comp_X8P + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X8P RU71 RU71 RU RU 0.00 -25.779 -13.692 -10.866 +X8P C10 C10 C CH2 0 -18.662 -19.306 -7.046 +X8P C12 C12 C CH1 0 -18.571 -16.800 -8.437 +X8P C13 C13 C CH2 0 -18.283 -15.856 -7.253 +X8P C14 C14 C CR6 0 -19.356 -15.067 -6.524 +X8P C15 C15 C CR16 0 -18.924 -14.248 -5.483 +X8P C16 C16 C CR16 0 -19.817 -13.484 -4.749 +X8P C17 C17 C CR16 0 -21.157 -13.518 -5.038 +X8P C18 C18 C CR16 0 -21.613 -14.317 -6.055 +X8P C19 C19 C CR16 0 -20.727 -15.078 -6.800 +X8P C20 C20 C C 0 -19.025 -16.158 -9.772 +X8P C23 C23 C CH2 0 -18.931 -14.074 -11.176 +X8P C24 C24 C CH2 0 -20.231 -13.402 -11.603 +X8P C25 C25 C CH2 0 -20.841 -13.945 -12.908 +X8P C26 C26 C CR6 0 -22.226 -13.472 -13.301 +X8P C27 C27 C CR16 0 -23.342 -13.768 -12.526 +X8P C01 C01 C CH3 0 -17.176 -22.444 -9.735 +X8P C02 C02 C CT 0 -18.698 -22.554 -9.838 +X8P C03 C03 C CH3 0 -19.135 -23.915 -10.375 +X8P C04 C04 C CH3 0 -19.286 -21.410 -10.655 +X8P C06 C06 C C 0 -18.887 -22.770 -7.346 +X8P C09 C09 C CH1 0 -19.436 -20.476 -6.434 +X8P C29 C29 C CR16 0 -24.784 -12.720 -13.948 +X8P C30 C30 C CR16 0 -23.754 -12.375 -14.788 +X8P C31 C31 C CR16 0 -22.468 -12.761 -14.466 +X8P C32 C32 C CH2 0 -19.832 -20.237 -4.961 +X8P C33 C33 C CR6 0 -20.873 -19.157 -4.681 +X8P C34 C34 C CR16 0 -22.209 -19.336 -5.030 +X8P C35 C35 C CR16 0 -23.152 -18.356 -4.759 +X8P C36 C36 C CR16 0 -22.782 -17.196 -4.122 +X8P C37 C37 C CR16 0 -21.472 -17.008 -3.752 +X8P C38 C38 C CR16 0 -20.523 -17.979 -4.026 +X8P C39 C39 C CR16 0 -26.818 -9.695 -12.519 +X8P C40 C40 C CR16 0 -27.685 -10.756 -12.648 +X8P C41 C41 C CR16 0 -25.718 -9.811 -11.696 +X8P C42 C42 C CR6 0 -25.521 -11.004 -10.988 +X8P C43 C43 C CR6 0 -27.432 -11.920 -11.920 +X8P C44 C44 C CR6 0 -24.359 -11.258 -10.081 +X8P C45 C45 C CR6 0 -28.292 -13.138 -11.982 +X8P C46 C46 C CR16 0 -29.752 -15.445 -12.025 +X8P C47 C47 C CR16 0 -29.674 -13.077 -12.143 +X8P C48 C48 C CR16 0 -28.389 -15.434 -11.851 +X8P C49 C49 C CR16 0 -30.402 -14.247 -12.174 +X8P C50 C50 C CR16 0 -22.240 -11.816 -8.448 +X8P C51 C51 C CR16 0 -23.627 -10.218 -9.503 +X8P C52 C52 C CR16 0 -22.562 -10.510 -8.685 +X8P C53 C53 C CR16 0 -22.999 -12.801 -9.035 +X8P C54 C54 C CR16 0 -26.774 -14.842 -6.232 +X8P C55 C55 C CR6 0 -25.831 -15.024 -8.429 +X8P C56 C56 C CR6 0 -27.399 -13.363 -7.995 +X8P C57 C57 C CR16 0 -27.515 -13.775 -6.673 +X8P C58 C58 C CR16 0 -25.937 -15.481 -7.115 +X8P C59 C59 C CR6 0 -24.921 -15.742 -9.388 +X8P C60 C60 C CH3 0 -28.205 -12.199 -8.492 +X8P C61 C61 C CR16 0 -23.377 -17.144 -11.167 +X8P C62 C62 C CR16 0 -23.692 -16.263 -8.984 +X8P C63 C63 C CR6 0 -24.625 -16.643 -11.515 +X8P C64 C64 C CR16 0 -22.913 -16.951 -9.888 +X8P C65 C65 C CH3 0 -25.175 -16.824 -12.902 +X8P N08 N08 N NH1 0 -18.650 -21.709 -6.535 +X8P N22 N22 N NH1 0 -19.030 -14.822 -9.922 +X8P N28 N28 N NRD6 0 -24.610 -13.417 -12.818 +X8P N66 N66 N NRD6 0 -26.372 -12.028 -11.109 +X8P N67 N67 N NRD6 0 -27.645 -14.316 -11.823 +X8P N68 N68 N NRD6 0 -24.047 -12.568 -9.844 +X8P N69 N69 N NRD6 0 -26.580 -13.983 -8.875 +X8P N70 N70 N NRD6 0 -25.359 -15.915 -10.651 +X8P O05 O05 O O 0 -19.396 -22.383 -8.536 +X8P O07 O07 O O 0 -18.568 -23.911 -7.064 +X8P O21 O21 O O 0 -19.291 -16.903 -10.718 +X8P S11 S11 S S2 0 -19.706 -18.163 -7.985 +X8P H1 H1 H H 0 -18.205 -18.803 -6.340 +X8P H2 H2 H H 0 -17.972 -19.655 -7.649 +X8P H3 H3 H H 0 -17.731 -17.275 -8.652 +X8P H4 H4 H H 0 -17.615 -15.199 -7.574 +X8P H5 H5 H H 0 -17.817 -16.399 -6.568 +X8P H6 H6 H H 0 -18.004 -14.216 -5.274 +X8P H7 H7 H H 0 -19.500 -12.938 -4.047 +X8P H8 H8 H H 0 -21.764 -12.997 -4.537 +X8P H9 H9 H H 0 -22.534 -14.338 -6.259 +X8P H10 H10 H H 0 -21.063 -15.617 -7.496 +X8P H11 H11 H H 0 -18.242 -13.387 -11.067 +X8P H61 H61 H H 0 -18.617 -14.677 -11.883 +X8P H12 H12 H H 0 -20.887 -13.508 -10.877 +X8P H62 H62 H H 0 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-3.769 +X8P H36 H36 H H 0 -26.971 -8.895 -12.998 +X8P H37 H37 H H 0 -28.442 -10.691 -13.208 +X8P H38 H38 H H 0 -25.119 -9.090 -11.605 +X8P H39 H39 H H 0 -30.229 -16.258 -12.040 +X8P H40 H40 H H 0 -30.108 -12.245 -12.248 +X8P H41 H41 H H 0 -27.949 -16.259 -11.747 +X8P H42 H42 H H 0 -31.336 -14.222 -12.294 +X8P H43 H43 H H 0 -21.516 -12.038 -7.889 +X8P H44 H44 H H 0 -23.853 -9.320 -9.673 +X8P H45 H45 H H 0 -22.060 -9.815 -8.291 +X8P H46 H46 H H 0 -22.765 -13.690 -8.869 +X8P H47 H47 H H 0 -26.840 -15.137 -5.336 +X8P H48 H48 H H 0 -28.092 -13.330 -6.094 +X8P H49 H49 H H 0 -25.420 -16.213 -6.822 +X8P H50 H50 H H 0 -28.846 -11.922 -7.819 +X8P H51 H51 H H 0 -28.690 -12.456 -9.286 +X8P H52 H52 H H 0 -27.615 -11.458 -8.696 +X8P H53 H53 H H 0 -22.867 -17.608 -11.793 +X8P H54 H54 H H 0 -23.379 -16.120 -8.106 +X8P H55 H55 H H 0 -22.072 -17.291 -9.629 +X8P H56 H56 H H 0 -26.092 -17.130 -12.850 +X8P H57 H57 H H 0 -24.651 -17.483 -13.384 +X8P H58 H58 H H 0 -25.147 -15.986 -13.379 +X8P H59 H59 H H 0 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0.0150 0.944 0.0200 +X8P C41 H38 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C46 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +X8P C47 H40 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C48 H41 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C49 H42 SINGLE n 1.085 0.0150 0.943 0.0195 +X8P C50 H43 SINGLE n 1.085 0.0150 0.943 0.0187 +X8P C51 H44 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C52 H45 SINGLE n 1.085 0.0150 0.943 0.0195 +X8P C53 H46 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C54 H47 SINGLE n 1.085 0.0150 0.946 0.0200 +X8P C57 H48 SINGLE n 1.085 0.0150 0.931 0.0200 +X8P C58 H49 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C60 H50 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C60 H51 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C60 H52 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C61 H53 SINGLE n 1.085 0.0150 0.931 0.0200 +X8P C62 H54 SINGLE n 1.085 0.0150 0.944 0.0200 +X8P C64 H55 SINGLE n 1.085 0.0150 0.946 0.0200 +X8P C65 H56 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C65 H57 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P C65 H58 SINGLE n 1.092 0.0100 0.969 0.0191 +X8P N08 H59 SINGLE n 1.013 0.0120 0.860 0.0200 +X8P N22 H60 SINGLE n 1.013 0.0120 0.874 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +X8P S11 C10 C09 114.696 3.00 +X8P S11 C10 H1 108.658 1.55 +X8P S11 C10 H2 108.658 1.55 +X8P C09 C10 H1 109.317 1.50 +X8P C09 C10 H2 109.317 1.50 +X8P H1 C10 H2 107.737 1.50 +X8P C20 C12 S11 112.021 3.00 +X8P C20 C12 C13 109.975 2.29 +X8P C20 C12 H3 111.617 3.00 +X8P S11 C12 C13 112.610 3.00 +X8P S11 C12 H3 107.727 3.00 +X8P C13 C12 H3 109.190 1.50 +X8P C12 C13 C14 113.453 3.00 +X8P C12 C13 H4 108.885 1.50 +X8P C12 C13 H5 108.885 1.50 +X8P C14 C13 H4 108.878 1.50 +X8P C14 C13 H5 108.878 1.50 +X8P H4 C13 H5 107.694 1.50 +X8P C19 C14 C13 120.965 2.28 +X8P C19 C14 C15 118.071 1.50 +X8P C13 C14 C15 120.965 2.28 +X8P C14 C15 C16 120.673 1.50 +X8P C14 C15 H6 119.564 1.50 +X8P C16 C15 H6 119.763 1.50 +X8P C17 C16 C15 120.297 1.50 +X8P C17 C16 H7 119.907 1.50 +X8P C15 C16 H7 119.796 1.50 +X8P C18 C17 C16 119.995 1.50 +X8P C18 C17 H8 120.000 1.50 +X8P C16 C17 H8 120.000 1.50 +X8P C19 C18 C17 120.297 1.50 +X8P C19 C18 H9 119.796 1.50 +X8P C17 C18 H9 119.907 1.50 +X8P C18 C19 C14 120.673 1.50 +X8P C18 C19 H10 119.763 1.50 +X8P C14 C19 H10 119.564 1.50 +X8P N22 C20 O21 122.280 1.64 +X8P N22 C20 C12 116.956 1.50 +X8P O21 C20 C12 120.764 1.50 +X8P C24 C23 N22 112.200 2.75 +X8P C24 C23 H11 109.540 1.50 +X8P C24 C23 H61 109.540 1.50 +X8P N22 C23 H11 108.989 1.50 +X8P N22 C23 H61 108.989 1.50 +X8P H11 C23 H61 107.932 1.94 +X8P C25 C24 C23 112.787 1.91 +X8P C25 C24 H12 109.379 1.50 +X8P C25 C24 H62 109.379 1.50 +X8P C23 C24 H12 108.859 1.50 +X8P C23 C24 H62 108.859 1.50 +X8P H12 C24 H62 108.192 1.50 +X8P C26 C25 C24 114.117 3.00 +X8P C26 C25 H13 108.794 1.50 +X8P C26 C25 H14 108.794 1.50 +X8P C24 C25 H13 108.848 1.50 +X8P C24 C25 H14 108.848 1.50 +X8P H13 C25 H14 107.667 2.49 +X8P C31 C26 C25 121.814 3.00 +X8P C31 C26 C27 116.525 1.50 +X8P C25 C26 C27 121.661 2.40 +X8P C26 C27 N28 124.294 1.50 +X8P C26 C27 H15 118.145 3.00 +X8P N28 C27 H15 117.561 1.50 +X8P C02 C01 H16 109.498 1.50 +X8P C02 C01 H17 109.498 1.50 +X8P C02 C01 H18 109.498 1.50 +X8P H16 C01 H17 109.423 1.92 +X8P H16 C01 H18 109.423 1.92 +X8P H17 C01 H18 109.423 1.92 +X8P C03 C02 C01 111.556 1.74 +X8P C03 C02 C04 111.556 1.74 +X8P C03 C02 O05 107.310 3.00 +X8P C01 C02 C04 111.556 1.74 +X8P C01 C02 O05 107.310 3.00 +X8P C04 C02 O05 107.310 3.00 +X8P C02 C03 H19 109.498 1.50 +X8P C02 C03 H20 109.498 1.50 +X8P C02 C03 H21 109.498 1.50 +X8P H19 C03 H20 109.423 1.92 +X8P H19 C03 H21 109.423 1.92 +X8P H20 C03 H21 109.423 1.92 +X8P C02 C04 H22 109.498 1.50 +X8P C02 C04 H23 109.498 1.50 +X8P C02 C04 H24 109.498 1.50 +X8P H22 C04 H23 109.423 1.92 +X8P H22 C04 H24 109.423 1.92 +X8P H23 C04 H24 109.423 1.92 +X8P O05 C06 O07 125.546 1.50 +X8P O05 C06 N08 109.945 1.50 +X8P O07 C06 N08 124.509 1.50 +X8P N08 C09 C10 109.297 2.33 +X8P N08 C09 C32 110.374 1.50 +X8P N08 C09 H25 108.053 1.50 +X8P C10 C09 C32 110.213 1.75 +X8P C10 C09 H25 107.978 1.53 +X8P C32 C09 H25 107.871 1.50 +X8P C30 C29 N28 123.171 2.84 +X8P C30 C29 H26 118.628 1.50 +X8P N28 C29 H26 118.200 1.50 +X8P C31 C30 C29 118.766 1.50 +X8P C31 C30 H27 120.633 1.50 +X8P C29 C30 H27 120.602 1.50 +X8P C30 C31 C26 119.972 1.50 +X8P C30 C31 H28 120.305 1.50 +X8P C26 C31 H28 119.723 1.88 +X8P C09 C32 C33 113.831 2.16 +X8P C09 C32 H29 109.066 1.50 +X8P C09 C32 H30 109.066 1.50 +X8P C33 C32 H29 108.859 1.50 +X8P C33 C32 H30 108.859 1.50 +X8P H29 C32 H30 107.843 2.16 +X8P C32 C33 C38 120.965 1.50 +X8P C32 C33 C34 120.965 1.50 +X8P C38 C33 C34 118.071 1.50 +X8P C33 C34 C35 120.673 1.50 +X8P C33 C34 H31 119.564 1.50 +X8P C35 C34 H31 119.763 1.50 +X8P C34 C35 C36 120.297 1.50 +X8P C34 C35 H32 119.796 1.50 +X8P C36 C35 H32 119.907 1.50 +X8P C37 C36 C35 119.995 1.50 +X8P C37 C36 H33 120.000 1.50 +X8P C35 C36 H33 120.000 1.50 +X8P C38 C37 C36 120.297 1.50 +X8P C38 C37 H34 119.796 1.50 +X8P C36 C37 H34 119.907 1.50 +X8P C33 C38 C37 120.673 1.50 +X8P C33 C38 H35 119.564 1.50 +X8P C37 C38 H35 119.763 1.50 +X8P C40 C39 C41 119.500 1.50 +X8P C40 C39 H36 120.250 1.50 +X8P C41 C39 H36 120.250 1.50 +X8P C39 C40 C43 118.988 1.50 +X8P C39 C40 H37 120.609 1.50 +X8P C43 C40 H37 120.403 1.50 +X8P C39 C41 C42 118.988 1.50 +X8P C39 C41 H38 120.609 1.50 +X8P C42 C41 H38 120.403 1.50 +X8P C41 C42 N66 122.369 1.50 +X8P C41 C42 C44 121.360 1.50 +X8P N66 C42 C44 116.279 1.50 +X8P C40 C43 C45 121.351 1.50 +X8P C40 C43 N66 122.378 1.50 +X8P C45 C43 N66 116.279 1.50 +X8P C42 C44 C51 121.334 1.50 +X8P C42 C44 N68 116.581 1.50 +X8P C51 C44 N68 122.085 1.50 +X8P C47 C45 C43 121.334 1.50 +X8P C47 C45 N67 122.085 1.50 +X8P C43 C45 N67 116.581 1.50 +X8P C49 C46 C48 118.494 1.50 +X8P C49 C46 H39 120.818 1.50 +X8P C48 C46 H39 120.683 1.50 +X8P C49 C47 C45 119.060 1.50 +X8P C49 C47 H40 120.573 1.50 +X8P C45 C47 H40 120.367 1.50 +X8P C46 C48 N67 123.665 1.50 +X8P C46 C48 H41 118.470 1.50 +X8P N67 C48 H41 117.868 1.86 +X8P C47 C49 C46 119.277 1.50 +X8P C47 C49 H42 120.268 1.50 +X8P C46 C49 H42 120.455 1.50 +X8P C52 C50 C53 118.494 1.50 +X8P C52 C50 H43 120.818 1.50 +X8P C53 C50 H43 120.683 1.50 +X8P C44 C51 C52 119.060 1.50 +X8P C44 C51 H44 120.367 1.50 +X8P C52 C51 H44 120.573 1.50 +X8P C51 C52 C50 119.277 1.50 +X8P C51 C52 H45 120.268 1.50 +X8P C50 C52 H45 120.455 1.50 +X8P N68 C53 C50 123.665 1.50 +X8P N68 C53 H46 117.868 1.86 +X8P C50 C53 H46 118.470 1.50 +X8P C58 C54 C57 119.398 1.50 +X8P C58 C54 H47 120.223 1.50 +X8P C57 C54 H47 120.379 1.50 +X8P C59 C55 N69 116.187 1.50 +X8P C59 C55 C58 121.627 1.50 +X8P N69 C55 C58 122.186 1.50 +X8P N69 C56 C60 116.441 1.50 +X8P N69 C56 C57 121.666 1.50 +X8P C60 C56 C57 121.897 1.50 +X8P C56 C57 C54 119.370 1.50 +X8P C56 C57 H48 120.053 1.50 +X8P C54 C57 H48 120.577 1.50 +X8P C55 C58 C54 119.030 1.50 +X8P C55 C58 H49 120.382 1.50 +X8P C54 C58 H49 120.588 1.50 +X8P N70 C59 C62 122.186 1.50 +X8P N70 C59 C55 116.187 1.50 +X8P C62 C59 C55 121.627 1.50 +X8P C56 C60 H50 109.559 1.50 +X8P C56 C60 H51 109.559 1.50 +X8P C56 C60 H52 109.559 1.50 +X8P H50 C60 H51 109.327 3.00 +X8P H50 C60 H52 109.327 3.00 +X8P H51 C60 H52 109.327 3.00 +X8P C63 C61 C64 119.370 1.50 +X8P C63 C61 H53 120.053 1.50 +X8P C64 C61 H53 120.577 1.50 +X8P C64 C62 C59 119.030 1.50 +X8P C64 C62 H54 120.588 1.50 +X8P C59 C62 H54 120.382 1.50 +X8P C65 C63 C61 121.893 1.50 +X8P C65 C63 N70 116.445 1.50 +X8P C61 C63 N70 121.666 1.50 +X8P C61 C64 C62 119.398 1.50 +X8P C61 C64 H55 120.379 1.50 +X8P C62 C64 H55 120.223 1.50 +X8P C63 C65 H56 109.559 1.50 +X8P C63 C65 H57 109.559 1.50 +X8P C63 C65 H58 109.559 1.50 +X8P H56 C65 H57 109.327 3.00 +X8P H56 C65 H58 109.327 3.00 +X8P H57 C65 H58 109.327 3.00 +X8P C06 N08 C09 122.729 2.04 +X8P C06 N08 H59 119.411 3.00 +X8P C09 N08 H59 117.860 3.00 +X8P C23 N22 C20 122.941 3.00 +X8P C23 N22 H60 118.323 3.00 +X8P C20 N22 H60 118.736 3.00 +X8P C29 N28 C27 117.271 1.50 +X8P C43 N66 C42 117.768 1.50 +X8P C45 N67 C48 117.421 1.50 +X8P C44 N68 C53 117.421 1.50 +X8P C55 N69 C56 118.351 1.50 +X8P C63 N70 C59 118.351 1.50 +X8P C02 O05 C06 120.869 1.50 +X8P C12 S11 C10 101.383 1.50 +X8P N70 RU71 N67 90.003 2.689 +X8P N70 RU71 N28 90.003 2.689 +X8P N70 RU71 N66 180.0 3.121 +X8P N70 RU71 N68 90.003 2.689 +X8P N70 RU71 N69 90.003 2.689 +X8P N67 RU71 N28 90.003 2.689 +X8P N67 RU71 N66 90.003 2.689 +X8P N67 RU71 N68 180.0 3.121 +X8P N67 RU71 N69 90.003 2.689 +X8P N28 RU71 N66 90.003 2.689 +X8P N28 RU71 N68 90.003 2.689 +X8P N28 RU71 N69 180.0 3.121 +X8P N66 RU71 N68 90.003 2.689 +X8P N66 RU71 N69 90.003 2.689 +X8P N68 RU71 N69 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X8P sp3_sp3_64 N08 C09 C10 S11 180.000 10.0 3 +X8P sp3_sp3_61 C09 C10 S11 C12 180.000 10.0 3 +X8P sp3_sp3_10 N22 C23 C24 C25 180.000 10.0 3 +X8P sp2_sp3_14 C20 N22 C23 C24 120.000 20.0 6 +X8P sp3_sp3_1 C23 C24 C25 C26 180.000 10.0 3 +X8P sp2_sp3_2 C31 C26 C25 C24 -90.000 20.0 6 +X8P const_141 C31 C26 C27 N28 0.000 0.0 1 +X8P const_144 C25 C26 C27 H15 0.000 0.0 1 +X8P const_21 C27 C26 C31 C30 0.000 0.0 1 +X8P const_24 C25 C26 C31 H28 0.000 0.0 1 +X8P const_35 C26 C27 N28 C29 0.000 0.0 1 +X8P sp3_sp3_28 H16 C01 C02 C03 180.000 10.0 3 +X8P sp3_sp3_22 C01 C02 C03 H19 60.000 10.0 3 +X8P sp3_sp3_40 C03 C02 C04 H22 60.000 10.0 3 +X8P sp3_sp3_46 C03 C02 O05 C06 180.000 20.0 3 +X8P sp2_sp2_175 O05 C06 N08 C09 180.000 5.0 2 +X8P sp2_sp2_178 O07 C06 N08 H59 180.000 5.0 2 +X8P sp2_sp2_173 O07 C06 O05 C02 180.000 5.0 2 +X8P sp3_sp3_52 C20 C12 C13 C14 180.000 10.0 3 +X8P sp3_sp3_49 C20 C12 S11 C10 180.000 10.0 3 +X8P sp2_sp3_19 N22 C20 C12 S11 0.000 20.0 6 +X8P sp3_sp3_73 N08 C09 C32 C33 180.000 10.0 3 +X8P sp2_sp3_37 C06 N08 C09 C10 0.000 20.0 6 +X8P const_29 N28 C29 C30 C31 0.000 0.0 1 +X8P const_32 H26 C29 C30 H27 0.000 0.0 1 +X8P const_33 C30 C29 N28 C27 0.000 0.0 1 +X8P const_25 C29 C30 C31 C26 0.000 0.0 1 +X8P const_28 H27 C30 C31 H28 0.000 0.0 1 +X8P sp2_sp3_44 C38 C33 C32 C09 -90.000 20.0 6 +X8P const_187 C38 C33 C34 C35 0.000 0.0 1 +X8P const_190 C32 C33 C34 H31 0.000 0.0 1 +X8P const_37 C34 C33 C38 C37 0.000 0.0 1 +X8P const_40 C32 C33 C38 H35 0.000 0.0 1 +X8P const_53 C33 C34 C35 C36 0.000 0.0 1 +X8P const_56 H31 C34 C35 H32 0.000 0.0 1 +X8P const_49 C34 C35 C36 C37 0.000 0.0 1 +X8P const_52 H32 C35 C36 H33 0.000 0.0 1 +X8P const_45 C35 C36 C37 C38 0.000 0.0 1 +X8P const_48 H33 C36 C37 H34 0.000 0.0 1 +X8P const_41 C36 C37 C38 C33 0.000 0.0 1 +X8P const_44 H34 C37 C38 H35 0.000 0.0 1 +X8P sp2_sp3_32 C19 C14 C13 C12 -90.000 20.0 6 +X8P const_57 C41 C39 C40 C43 0.000 0.0 1 +X8P const_60 H36 C39 C40 H37 0.000 0.0 1 +X8P const_145 C40 C39 C41 C42 0.000 0.0 1 +X8P const_148 H36 C39 C41 H38 0.000 0.0 1 +X8P const_61 C39 C40 C43 N66 0.000 0.0 1 +X8P const_64 H37 C40 C43 C45 0.000 0.0 1 +X8P const_69 C39 C41 C42 N66 0.000 0.0 1 +X8P const_72 H38 C41 C42 C44 0.000 0.0 1 +X8P sp2_sp2_155 C41 C42 C44 C51 180.000 5.0 2 +X8P sp2_sp2_158 N66 C42 C44 N68 180.000 5.0 2 +X8P const_67 C41 C42 N66 C43 0.000 0.0 1 +X8P sp2_sp2_149 C40 C43 C45 C47 180.000 5.0 2 +X8P sp2_sp2_152 N66 C43 C45 N67 180.000 5.0 2 +X8P const_65 C40 C43 N66 C42 0.000 0.0 1 +X8P const_73 N68 C44 C51 C52 0.000 0.0 1 +X8P const_76 C42 C44 C51 H44 0.000 0.0 1 +X8P const_159 C51 C44 N68 C53 0.000 0.0 1 +X8P const_91 N67 C45 C47 C49 0.000 0.0 1 +X8P const_94 C43 C45 C47 H40 0.000 0.0 1 +X8P const_153 C47 C45 N67 C48 0.000 0.0 1 +X8P const_103 C49 C46 C48 N67 0.000 0.0 1 +X8P const_106 H39 C46 C48 H41 0.000 0.0 1 +X8P const_99 C48 C46 C49 C47 0.000 0.0 1 +X8P const_102 H39 C46 C49 H42 0.000 0.0 1 +X8P const_95 C45 C47 C49 C46 0.000 0.0 1 +X8P const_98 H40 C47 C49 H42 0.000 0.0 1 +X8P const_179 C19 C14 C15 C16 0.000 0.0 1 +X8P const_182 C13 C14 C15 H6 0.000 0.0 1 +X8P const_sp2_sp2_1 C15 C14 C19 C18 0.000 0.0 1 +X8P const_sp2_sp2_4 C13 C14 C19 H10 0.000 0.0 1 +X8P const_107 C46 C48 N67 C45 0.000 0.0 1 +X8P const_81 C53 C50 C52 C51 0.000 0.0 1 +X8P const_84 H43 C50 C52 H45 0.000 0.0 1 +X8P const_85 C52 C50 C53 N68 0.000 0.0 1 +X8P const_88 H43 C50 C53 H46 0.000 0.0 1 +X8P const_77 C44 C51 C52 C50 0.000 0.0 1 +X8P const_80 H44 C51 C52 H45 0.000 0.0 1 +X8P const_89 C50 C53 N68 C44 0.000 0.0 1 +X8P const_183 C58 C54 C57 C56 0.000 0.0 1 +X8P const_186 H47 C54 C57 H48 0.000 0.0 1 +X8P const_109 C57 C54 C58 C55 0.000 0.0 1 +X8P const_112 H47 C54 C58 H49 0.000 0.0 1 +X8P const_113 N69 C55 C58 C54 0.000 0.0 1 +X8P const_116 C59 C55 C58 H49 0.000 0.0 1 +X8P sp2_sp2_169 C58 C55 C59 C62 180.000 5.0 2 +X8P sp2_sp2_172 N69 C55 C59 N70 180.000 5.0 2 +X8P const_117 C58 C55 N69 C56 0.000 0.0 1 +X8P const_121 N69 C56 C57 C54 0.000 0.0 1 +X8P const_124 C60 C56 C57 H48 0.000 0.0 1 +X8P sp2_sp3_25 N69 C56 C60 H50 150.000 20.0 6 +X8P const_119 C57 C56 N69 C55 0.000 0.0 1 +X8P const_17 C14 C15 C16 C17 0.000 0.0 1 +X8P const_20 H6 C15 C16 H7 0.000 0.0 1 +X8P const_165 N70 C59 C62 C64 0.000 0.0 1 +X8P const_168 C55 C59 C62 H54 0.000 0.0 1 +X8P const_125 C62 C59 N70 C63 0.000 0.0 1 +X8P const_129 C64 C61 C63 N70 0.000 0.0 1 +X8P const_132 H53 C61 C63 C65 0.000 0.0 1 +X8P const_133 C63 C61 C64 C62 0.000 0.0 1 +X8P const_136 H53 C61 C64 H55 0.000 0.0 1 +X8P const_137 C59 C62 C64 C61 0.000 0.0 1 +X8P const_140 H54 C62 C64 H55 0.000 0.0 1 +X8P sp2_sp3_7 C61 C63 C65 H56 150.000 20.0 6 +X8P const_127 C61 C63 N70 C59 0.000 0.0 1 +X8P const_13 C15 C16 C17 C18 0.000 0.0 1 +X8P const_16 H7 C16 C17 H8 0.000 0.0 1 +X8P const_sp2_sp2_9 C16 C17 C18 C19 0.000 0.0 1 +X8P const_12 H8 C17 C18 H9 0.000 0.0 1 +X8P const_sp2_sp2_5 C17 C18 C19 C14 0.000 0.0 1 +X8P const_sp2_sp2_8 H9 C18 C19 H10 0.000 0.0 1 +X8P sp2_sp2_161 C12 C20 N22 C23 180.000 5.0 2 +X8P sp2_sp2_164 O21 C20 N22 H60 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X8P chir_1 C12 S11 C20 C13 negative +X8P chir_2 C09 N08 C10 C32 positive +X8P chir_3 C02 O05 C03 C01 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X8P plan-1 C25 0.020 +X8P plan-1 C26 0.020 +X8P plan-1 C27 0.020 +X8P plan-1 C29 0.020 +X8P plan-1 C30 0.020 +X8P plan-1 C31 0.020 +X8P plan-1 H15 0.020 +X8P plan-1 H26 0.020 +X8P plan-1 H27 0.020 +X8P plan-1 H28 0.020 +X8P plan-1 N28 0.020 +X8P plan-2 C32 0.020 +X8P plan-2 C33 0.020 +X8P plan-2 C34 0.020 +X8P plan-2 C35 0.020 +X8P plan-2 C36 0.020 +X8P plan-2 C37 0.020 +X8P plan-2 C38 0.020 +X8P plan-2 H31 0.020 +X8P plan-2 H32 0.020 +X8P plan-2 H33 0.020 +X8P plan-2 H34 0.020 +X8P plan-2 H35 0.020 +X8P plan-3 C39 0.020 +X8P plan-3 C40 0.020 +X8P plan-3 C41 0.020 +X8P plan-3 C42 0.020 +X8P plan-3 C43 0.020 +X8P plan-3 C44 0.020 +X8P plan-3 C45 0.020 +X8P plan-3 H36 0.020 +X8P plan-3 H37 0.020 +X8P plan-3 H38 0.020 +X8P plan-3 N66 0.020 +X8P plan-4 C42 0.020 +X8P plan-4 C44 0.020 +X8P plan-4 C50 0.020 +X8P plan-4 C51 0.020 +X8P plan-4 C52 0.020 +X8P plan-4 C53 0.020 +X8P plan-4 H43 0.020 +X8P plan-4 H44 0.020 +X8P plan-4 H45 0.020 +X8P plan-4 H46 0.020 +X8P plan-4 N68 0.020 +X8P plan-5 C43 0.020 +X8P plan-5 C45 0.020 +X8P plan-5 C46 0.020 +X8P plan-5 C47 0.020 +X8P plan-5 C48 0.020 +X8P plan-5 C49 0.020 +X8P plan-5 H39 0.020 +X8P plan-5 H40 0.020 +X8P plan-5 H41 0.020 +X8P plan-5 H42 0.020 +X8P plan-5 N67 0.020 +X8P plan-6 C13 0.020 +X8P plan-6 C14 0.020 +X8P plan-6 C15 0.020 +X8P plan-6 C16 0.020 +X8P plan-6 C17 0.020 +X8P plan-6 C18 0.020 +X8P plan-6 C19 0.020 +X8P plan-6 H10 0.020 +X8P plan-6 H6 0.020 +X8P plan-6 H7 0.020 +X8P plan-6 H8 0.020 +X8P plan-6 H9 0.020 +X8P plan-7 C54 0.020 +X8P plan-7 C55 0.020 +X8P plan-7 C56 0.020 +X8P plan-7 C57 0.020 +X8P plan-7 C58 0.020 +X8P plan-7 C59 0.020 +X8P plan-7 C60 0.020 +X8P plan-7 H47 0.020 +X8P plan-7 H48 0.020 +X8P plan-7 H49 0.020 +X8P plan-7 N69 0.020 +X8P plan-8 C55 0.020 +X8P plan-8 C59 0.020 +X8P plan-8 C61 0.020 +X8P plan-8 C62 0.020 +X8P plan-8 C63 0.020 +X8P plan-8 C64 0.020 +X8P plan-8 C65 0.020 +X8P plan-8 H53 0.020 +X8P plan-8 H54 0.020 +X8P plan-8 H55 0.020 +X8P plan-8 N70 0.020 +X8P plan-9 C12 0.020 +X8P plan-9 C20 0.020 +X8P plan-9 N22 0.020 +X8P plan-9 O21 0.020 +X8P plan-10 C06 0.020 +X8P plan-10 N08 0.020 +X8P plan-10 O05 0.020 +X8P plan-10 O07 0.020 +X8P plan-11 C06 0.020 +X8P plan-11 C09 0.020 +X8P plan-11 H59 0.020 +X8P plan-11 N08 0.020 +X8P plan-12 C20 0.020 +X8P plan-12 C23 0.020 +X8P plan-12 H60 0.020 +X8P plan-12 N22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X8P ring-1 C26 YES +X8P ring-1 C27 YES +X8P ring-1 C29 YES +X8P ring-1 C30 YES +X8P ring-1 C31 YES +X8P ring-1 N28 YES +X8P ring-2 C33 YES +X8P ring-2 C34 YES +X8P ring-2 C35 YES +X8P ring-2 C36 YES +X8P ring-2 C37 YES +X8P ring-2 C38 YES +X8P ring-3 C39 YES +X8P ring-3 C40 YES +X8P ring-3 C41 YES +X8P ring-3 C42 YES +X8P ring-3 C43 YES +X8P ring-3 N66 YES +X8P ring-4 C44 YES +X8P ring-4 C50 YES +X8P ring-4 C51 YES +X8P ring-4 C52 YES +X8P ring-4 C53 YES +X8P ring-4 N68 YES +X8P ring-5 C45 YES +X8P ring-5 C46 YES +X8P ring-5 C47 YES +X8P ring-5 C48 YES +X8P ring-5 C49 YES +X8P ring-5 N67 YES +X8P ring-6 C14 YES +X8P ring-6 C15 YES +X8P ring-6 C16 YES +X8P ring-6 C17 YES +X8P ring-6 C18 YES +X8P ring-6 C19 YES +X8P ring-7 C54 YES +X8P ring-7 C55 YES +X8P ring-7 C56 YES +X8P ring-7 C57 YES +X8P ring-7 C58 YES +X8P ring-7 N69 YES +X8P ring-8 C59 YES +X8P ring-8 C61 YES +X8P ring-8 C62 YES +X8P ring-8 C63 YES +X8P ring-8 C64 YES +X8P ring-8 N70 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X8P acedrg 290 "dictionary generator" +X8P acedrg_database 12 "data source" +X8P rdkit 2019.09.1 "Chemoinformatics tool" +X8P servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X8P servalcat 0.4.62 'optimization tool' diff --git a/x/X8S.cif b/x/X8S.cif new file mode 100644 index 0000000000..d217fabdbc --- /dev/null +++ b/x/X8S.cif @@ -0,0 +1,907 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X8S X8S . NON-POLYMER 116 62 . + +data_comp_X8S + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X8S RU01 RU01 RU RU 0.00 -25.865 -14.151 -12.757 +X8S C10 C10 C CH1 0 -19.293 -19.833 -8.016 +X8S C11 C11 C CH2 0 -20.148 -20.092 -6.755 +X8S C12 C12 C CR6 0 -21.652 -19.836 -6.859 +X8S C13 C13 C CR16 0 -22.206 -18.621 -6.461 +X8S C14 C14 C CR16 0 -23.570 -18.395 -6.553 +X8S C15 C15 C CR16 0 -24.405 -19.380 -7.024 +X8S C16 C16 C CR16 0 -23.883 -20.591 -7.409 +X8S C17 C17 C CR16 0 -22.519 -20.824 -7.320 +X8S C18 C18 C C 0 -19.332 -21.684 -9.717 +X8S C19 C19 C CT 0 -19.951 -22.206 -12.092 +X8S C20 C20 C CH3 0 -19.166 -23.481 -12.391 +X8S C21 C21 C CH3 0 -21.376 -22.283 -12.626 +X8S C22 C22 C CH3 0 -19.224 -20.959 -12.598 +X8S C23 C23 C CR16 0 -24.089 -16.670 -12.755 +X8S C24 C24 C CR16 0 -29.549 -16.232 -11.214 +X8S C25 C25 C CR16 0 -28.495 -15.989 -10.362 +X8S C26 C26 C CR16 0 -29.515 -15.740 -12.499 +X8S C27 C27 C CR6 0 -28.404 -14.993 -12.907 +X8S C01 C01 C CR16 0 -25.974 -17.205 -13.930 +X8S C02 C02 C CR16 0 -25.466 -18.436 -14.251 +X8S C03 C03 C CR16 0 -24.209 -18.772 -13.800 +X8S C04 C04 C CR6 0 -23.482 -17.885 -13.034 +X8S C05 C05 C CH2 0 -22.095 -18.238 -12.535 +X8S C06 C06 C C 0 -20.624 -16.407 -11.675 +X8S C07 C07 C CH2 0 -20.065 -15.727 -10.440 +X8S C08 C08 C CH2 0 -18.643 -16.152 -10.080 +X8S C09 C09 C CH2 0 -19.140 -18.341 -8.321 +X8S C28 C28 C CR6 0 -27.418 -15.218 -10.816 +X8S C29 C29 C CR6 0 -28.241 -14.403 -14.274 +X8S C30 C30 C CR6 0 -26.207 -14.915 -9.986 +X8S C31 C31 C CR16 0 -23.917 -14.385 -8.570 +X8S C32 C32 C CR16 0 -26.216 -14.976 -8.589 +X8S C33 C33 C CR16 0 -23.960 -14.361 -9.941 +X8S C34 C34 C CR16 0 -25.060 -14.709 -7.888 +X8S C35 C35 C CR16 0 -27.799 -13.267 -16.728 +X8S C36 C36 C CR16 0 -29.290 -14.294 -15.193 +X8S C37 C37 C CR16 0 -29.054 -13.726 -16.427 +X8S C38 C38 C CR16 0 -26.813 -13.388 -15.780 +X8S C39 C39 C CR16 0 -25.802 -10.742 -9.919 +X8S C40 C40 C CR6 0 -24.963 -11.835 -11.886 +X8S C41 C41 C CR6 0 -27.251 -11.460 -11.667 +X8S C42 C42 C CR16 0 -27.071 -10.859 -10.428 +X8S C43 C43 C CR16 0 -24.739 -11.220 -10.651 +X8S C44 C44 C CR6 0 -23.831 -12.358 -12.733 +X8S C45 C45 C CH3 0 -28.624 -11.589 -12.258 +X8S C46 C46 C CR16 0 -21.820 -13.307 -14.338 +X8S C47 C47 C CR16 0 -22.529 -11.876 -12.586 +X8S C48 C48 C CR6 0 -23.128 -13.749 -14.465 +X8S C49 C49 C CR16 0 -21.521 -12.362 -13.388 +X8S C50 C50 C CH3 0 -23.473 -14.772 -15.510 +X8S N01 N01 N NRD6 0 -25.310 -16.304 -13.194 +X8S N02 N02 N NH1 0 -21.544 -17.364 -11.495 +X8S N03 N03 N NH1 0 -19.843 -20.549 -9.171 +X8S N04 N04 N NRD6 0 -27.389 -14.741 -12.067 +X8S N05 N05 N NRD6 0 -25.076 -14.577 -10.666 +X8S N06 N06 N NRD6 0 -26.997 -13.946 -14.572 +X8S N07 N07 N NRD6 0 -26.219 -11.968 -12.371 +X8S N08 N08 N NRD6 0 -24.117 -13.304 -13.660 +X8S O01 O01 O O 0 -20.213 -16.070 -12.797 +X8S O02 O02 O O 0 -18.274 -22.202 -9.405 +X8S O03 O03 O O 0 -20.196 -22.181 -10.626 +X8S S01 S01 S S2 0 -18.377 -17.940 -9.917 +X8S H1 H1 H H 0 -18.396 -20.185 -7.835 +X8S H2 H2 H H 0 -19.791 -19.548 -6.016 +X8S H3 H3 H H 0 -20.017 -21.028 -6.485 +X8S H4 H4 H H 0 -21.640 -17.937 -6.141 +X8S H5 H5 H H 0 -23.927 -17.563 -6.287 +X8S H6 H6 H H 0 -25.334 -19.226 -7.082 +X8S H7 H7 H H 0 -24.454 -21.269 -7.733 +X8S H8 H8 H H 0 -22.169 -21.657 -7.592 +X8S H9 H9 H H 0 -18.285 -23.428 -11.981 +X8S H10 H10 H H 0 -19.068 -23.594 -13.353 +X8S H11 H11 H H 0 -19.638 -24.250 -12.024 +X8S H12 H12 H H 0 -21.827 -23.058 -12.246 +X8S H13 H13 H H 0 -21.364 -22.361 -13.597 +X8S H14 H14 H H 0 -21.865 -21.482 -12.373 +X8S H15 H15 H H 0 -19.688 -20.162 -12.290 +X8S H16 H16 H H 0 -19.202 -20.960 -13.572 +X8S H17 H17 H H 0 -18.310 -20.945 -12.261 +X8S H18 H18 H H 0 -23.601 -16.044 -12.256 +X8S H19 H19 H H 0 -30.290 -16.740 -10.920 +X8S H20 H20 H H 0 -28.514 -16.324 -9.482 +X8S H21 H21 H H 0 -30.231 -15.905 -13.087 +X8S H22 H22 H H 0 -26.833 -16.980 -14.241 +X8S H23 H23 H H 0 -25.967 -19.041 -14.773 +X8S H24 H24 H H 0 -23.843 -19.616 -14.012 +X8S H25 H25 H H 0 -21.483 -18.245 -13.301 +X8S H26 H26 H H 0 -22.121 -19.150 -12.178 +X8S H27 H27 H H 0 -20.653 -15.899 -9.674 +X8S H28 H28 H H 0 -20.080 -14.756 -10.578 +X8S H29 H29 H H 0 -18.397 -15.724 -9.229 +X8S H30 H30 H H 0 -18.032 -15.810 -10.769 +X8S H31 H31 H H 0 -20.021 -17.913 -8.301 +X8S H32 H32 H H 0 -18.596 -17.927 -7.618 +X8S H33 H33 H H 0 -23.116 -14.196 -8.109 +X8S H34 H34 H H 0 -27.004 -15.199 -8.124 +X8S H35 H35 H H 0 -23.176 -14.120 -10.409 +X8S H36 H36 H H 0 -25.058 -14.745 -6.945 +X8S H37 H37 H H 0 -27.617 -12.874 -17.565 +X8S H38 H38 H H 0 -30.150 -14.611 -14.981 +X8S H39 H39 H H 0 -29.752 -13.653 -17.056 +X8S H40 H40 H H 0 -25.951 -13.073 -15.991 +X8S H41 H41 H H 0 -25.658 -10.335 -9.077 +X8S H42 H42 H H 0 -27.805 -10.537 -9.954 +X8S H43 H43 H H 0 -23.869 -11.154 -10.299 +X8S H44 H44 H H 0 -29.075 -12.353 -11.869 +X8S H45 H45 H H 0 -28.557 -11.708 -13.218 +X8S H46 H46 H H 0 -29.137 -10.787 -12.075 +X8S H47 H47 H H 0 -21.155 -13.646 -14.895 +X8S H48 H48 H H 0 -22.327 -11.229 -11.934 +X8S H49 H49 H H 0 -20.636 -12.045 -13.288 +X8S H50 H50 H H 0 -24.391 -15.055 -15.404 +X8S H51 H51 H H 0 -22.890 -15.541 -15.417 +X8S H52 H52 H H 0 -23.357 -14.387 -16.391 +X8S H53 H53 H H 0 -21.849 -17.532 -10.679 +X8S H54 H54 H H 0 -20.572 -20.232 -9.510 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X8S C10 C(CC[6a]HH)(CHHS)(NCH)(H) +X8S C11 C(C[6a]C[6a]2)(CCHN)(H)2 +X8S C12 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +X8S C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X8S C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X8S C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +X8S C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +X8S C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +X8S C18 C(NCH)(OC)(O) +X8S C19 C(CH3)3(OC) +X8S C20 C(CCCO)(H)3 +X8S C21 C(CCCO)(H)3 +X8S C22 C(CCCO)(H)3 +X8S C23 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C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C33 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X8S C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X8S C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X8S C36 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C37 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +X8S C38 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X8S C39 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +X8S C40 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +X8S C41 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +X8S C42 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +X8S C43 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C44 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +X8S C45 C(C[6a]C[6a]N[6a])(H)3 +X8S C46 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +X8S C47 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +X8S C48 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H7 119.796 1.50 +X8S C15 C16 H7 119.907 1.50 +X8S C16 C17 C12 120.673 1.50 +X8S C16 C17 H8 119.763 1.50 +X8S C12 C17 H8 119.564 1.50 +X8S O03 C18 N03 109.945 1.50 +X8S O03 C18 O02 125.546 1.50 +X8S N03 C18 O02 124.509 1.50 +X8S C20 C19 C22 111.556 1.74 +X8S C20 C19 C21 111.556 1.74 +X8S C20 C19 O03 107.310 3.00 +X8S C22 C19 C21 111.556 1.74 +X8S C22 C19 O03 107.310 3.00 +X8S C21 C19 O03 107.310 3.00 +X8S C19 C20 H9 109.498 1.50 +X8S C19 C20 H10 109.498 1.50 +X8S C19 C20 H11 109.498 1.50 +X8S H9 C20 H10 109.423 1.92 +X8S H9 C20 H11 109.423 1.92 +X8S H10 C20 H11 109.423 1.92 +X8S C19 C21 H12 109.498 1.50 +X8S C19 C21 H13 109.498 1.50 +X8S C19 C21 H14 109.498 1.50 +X8S H12 C21 H13 109.423 1.92 +X8S H12 C21 H14 109.423 1.92 +X8S H13 C21 H14 109.423 1.92 +X8S C19 C22 H15 109.498 1.50 +X8S C19 C22 H16 109.498 1.50 +X8S C19 C22 H17 109.498 1.50 +X8S H15 C22 H16 109.423 1.92 +X8S H15 C22 H17 109.423 1.92 +X8S H16 C22 H17 109.423 1.92 +X8S N01 C23 C04 124.237 1.64 +X8S N01 C23 H18 117.877 1.50 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C06 C07 116.257 2.17 +X8S C06 C07 C08 112.601 2.12 +X8S C06 C07 H27 109.085 1.50 +X8S C06 C07 H28 109.085 1.50 +X8S C08 C07 H27 109.166 1.50 +X8S C08 C07 H28 109.166 1.50 +X8S H27 C07 H28 106.957 3.00 +X8S C07 C08 S01 113.373 3.00 +X8S C07 C08 H29 108.964 1.50 +X8S C07 C08 H30 108.964 1.50 +X8S S01 C08 H29 108.845 1.50 +X8S S01 C08 H30 108.845 1.50 +X8S H29 C08 H30 107.881 1.50 +X8S S01 C09 C10 114.696 3.00 +X8S S01 C09 H31 108.158 1.50 +X8S S01 C09 H32 108.158 1.50 +X8S C10 C09 H31 109.317 1.50 +X8S C10 C09 H32 109.317 1.50 +X8S H31 C09 H32 107.737 1.50 +X8S N04 C28 C30 116.271 1.50 +X8S N04 C28 C25 122.378 1.50 +X8S C30 C28 C25 121.360 1.50 +X8S C36 C29 N06 122.085 1.50 +X8S C36 C29 C27 121.334 1.50 +X8S N06 C29 C27 116.581 1.50 +X8S N05 C30 C28 116.581 1.50 +X8S N05 C30 C32 122.085 1.50 +X8S C28 C30 C32 121.334 1.50 +X8S C33 C31 C34 118.494 1.50 +X8S C33 C31 H33 120.683 1.50 +X8S C34 C31 H33 120.818 1.50 +X8S C30 C32 C34 119.060 1.50 +X8S C30 C32 H34 120.367 1.50 +X8S C34 C32 H34 120.573 1.50 +X8S N05 C33 C31 123.665 1.50 +X8S N05 C33 H35 117.868 1.86 +X8S C31 C33 H35 118.470 1.50 +X8S C31 C34 C32 119.277 1.50 +X8S C31 C34 H36 120.455 1.50 +X8S C32 C34 H36 120.268 1.50 +X8S C37 C35 C38 118.494 1.50 +X8S C37 C35 H37 120.818 1.50 +X8S C38 C35 H37 120.683 1.50 +X8S C37 C36 C29 119.060 1.50 +X8S C37 C36 H38 120.573 1.50 +X8S C29 C36 H38 120.367 1.50 +X8S C35 C37 C36 119.277 1.50 +X8S C35 C37 H39 120.455 1.50 +X8S C36 C37 H39 120.268 1.50 +X8S C35 C38 N06 123.665 1.50 +X8S C35 C38 H40 118.470 1.50 +X8S N06 C38 H40 117.868 1.86 +X8S C43 C39 C42 119.398 1.50 +X8S C43 C39 H41 120.223 1.50 +X8S C42 C39 H41 120.379 1.50 +X8S C44 C40 N07 116.187 1.50 +X8S C44 C40 C43 121.627 1.50 +X8S N07 C40 C43 122.186 1.50 +X8S N07 C41 C45 116.441 1.50 +X8S N07 C41 C42 121.666 1.50 +X8S C45 C41 C42 121.897 1.50 +X8S C41 C42 C39 119.370 1.50 +X8S C41 C42 H42 120.053 1.50 +X8S C39 C42 H42 120.577 1.50 +X8S C40 C43 C39 119.030 1.50 +X8S C40 C43 H43 120.382 1.50 +X8S C39 C43 H43 120.588 1.50 +X8S N08 C44 C47 122.186 1.50 +X8S N08 C44 C40 116.187 1.50 +X8S C47 C44 C40 121.627 1.50 +X8S C41 C45 H44 109.559 1.50 +X8S C41 C45 H45 109.559 1.50 +X8S C41 C45 H46 109.559 1.50 +X8S H44 C45 H45 109.327 3.00 +X8S H44 C45 H46 109.327 3.00 +X8S H45 C45 H46 109.327 3.00 +X8S C48 C46 C49 119.370 1.50 +X8S C48 C46 H47 120.053 1.50 +X8S C49 C46 H47 120.577 1.50 +X8S C49 C47 C44 119.030 1.50 +X8S C49 C47 H48 120.588 1.50 +X8S C44 C47 H48 120.382 1.50 +X8S C50 C48 C46 121.893 1.50 +X8S C50 C48 N08 116.445 1.50 +X8S C46 C48 N08 121.666 1.50 +X8S C46 C49 C47 119.398 1.50 +X8S C46 C49 H49 120.379 1.50 +X8S C47 C49 H49 120.223 1.50 +X8S C48 C50 H50 109.559 1.50 +X8S C48 C50 H51 109.559 1.50 +X8S C48 C50 H52 109.559 1.50 +X8S H50 C50 H51 109.327 3.00 +X8S H50 C50 H52 109.327 3.00 +X8S H51 C50 H52 109.327 3.00 +X8S C01 N01 C23 117.122 1.50 +X8S C05 N02 C06 122.965 2.13 +X8S C05 N02 H53 118.591 3.00 +X8S C06 N02 H53 118.443 2.87 +X8S C18 N03 C10 122.729 2.04 +X8S C18 N03 H54 119.411 3.00 +X8S C10 N03 H54 117.860 3.00 +X8S C27 N04 C28 117.768 1.50 +X8S C33 N05 C30 117.421 1.50 +X8S C38 N06 C29 117.421 1.50 +X8S C40 N07 C41 118.351 1.50 +X8S C48 N08 C44 118.351 1.50 +X8S C19 O03 C18 120.869 1.50 +X8S C08 S01 C09 102.047 3.00 +X8S N01 RU01 N04 90.003 2.689 +X8S N01 RU01 N06 90.003 2.689 +X8S N01 RU01 N07 180.0 3.121 +X8S N01 RU01 N05 90.003 2.689 +X8S N01 RU01 N08 90.003 2.689 +X8S N04 RU01 N06 90.003 2.689 +X8S N04 RU01 N07 90.003 2.689 +X8S N04 RU01 N05 90.003 2.689 +X8S N04 RU01 N08 180.0 3.121 +X8S N06 RU01 N07 90.003 2.689 +X8S N06 RU01 N05 180.0 3.121 +X8S N06 RU01 N08 90.003 2.689 +X8S N07 RU01 N05 90.003 2.689 +X8S N07 RU01 N08 90.003 2.689 +X8S N05 RU01 N08 90.003 2.689 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X8S sp3_sp3_55 N03 C10 C11 C12 180.000 10.0 3 +X8S sp3_sp3_46 S01 C09 C10 N03 180.000 10.0 3 +X8S sp2_sp3_31 C18 N03 C10 C09 0.000 20.0 6 +X8S const_125 C03 C04 C23 N01 0.000 0.0 1 +X8S const_128 C05 C04 C23 H18 0.000 0.0 1 +X8S const_sp2_sp2_1 C04 C23 N01 C01 0.000 0.0 1 +X8S const_141 C26 C24 C25 C28 0.000 0.0 1 +X8S const_144 H19 C24 C25 H20 0.000 0.0 1 +X8S const_37 C25 C24 C26 C27 0.000 0.0 1 +X8S const_40 H19 C24 C26 H21 0.000 0.0 1 +X8S const_49 C24 C25 C28 N04 0.000 0.0 1 +X8S const_52 H20 C25 C28 C30 0.000 0.0 1 +X8S const_41 C24 C26 C27 N04 0.000 0.0 1 +X8S const_44 H21 C26 C27 C29 0.000 0.0 1 +X8S sp2_sp2_121 C26 C27 C29 C36 180.000 5.0 2 +X8S sp2_sp2_124 N04 C27 C29 N06 180.000 5.0 2 +X8S const_45 C26 C27 N04 C28 0.000 0.0 1 +X8S const_sp2_sp2_5 N01 C01 C02 C03 0.000 0.0 1 +X8S const_sp2_sp2_8 H22 C01 C02 H23 0.000 0.0 1 +X8S const_sp2_sp2_3 C02 C01 N01 C23 0.000 0.0 1 +X8S const_sp2_sp2_9 C01 C02 C03 C04 0.000 0.0 1 +X8S const_12 H23 C02 C03 H24 0.000 0.0 1 +X8S sp2_sp3_38 C17 C12 C11 C10 -90.000 20.0 6 +X8S const_13 C02 C03 C04 C23 0.000 0.0 1 +X8S const_16 H24 C03 C04 C05 0.000 0.0 1 +X8S sp2_sp3_8 C03 C04 C05 N02 -90.000 20.0 6 +X8S sp2_sp3_14 C06 N02 C05 C04 120.000 20.0 6 +X8S sp2_sp3_20 O01 C06 C07 C08 120.000 20.0 6 +X8S sp2_sp2_137 C07 C06 N02 C05 180.000 5.0 2 +X8S sp2_sp2_140 O01 C06 N02 H53 180.000 5.0 2 +X8S sp3_sp3_31 C06 C07 C08 S01 180.000 10.0 3 +X8S sp3_sp3_40 C07 C08 S01 C09 180.000 10.0 3 +X8S sp3_sp3_43 C10 C09 S01 C08 180.000 10.0 3 +X8S sp2_sp2_145 C25 C28 C30 C32 180.000 5.0 2 +X8S sp2_sp2_148 N04 C28 C30 N05 180.000 5.0 2 +X8S const_47 C25 C28 N04 C27 0.000 0.0 1 +X8S const_53 N06 C29 C36 C37 0.000 0.0 1 +X8S const_56 C27 C29 C36 H38 0.000 0.0 1 +X8S const_119 C36 C29 N06 C38 0.000 0.0 1 +X8S const_151 N05 C30 C32 C34 0.000 0.0 1 +X8S const_154 C28 C30 C32 H34 0.000 0.0 1 +X8S const_71 C32 C30 N05 C33 0.000 0.0 1 +X8S const_163 C17 C12 C13 C14 0.000 0.0 1 +X8S const_166 C11 C12 C13 H4 0.000 0.0 1 +X8S const_17 C13 C12 C17 C16 0.000 0.0 1 +X8S const_20 C11 C12 C17 H8 0.000 0.0 1 +X8S const_75 C34 C31 C33 N05 0.000 0.0 1 +X8S const_78 H33 C31 C33 H35 0.000 0.0 1 +X8S const_79 C33 C31 C34 C32 0.000 0.0 1 +X8S const_82 H33 C31 C34 H36 0.000 0.0 1 +X8S const_83 C30 C32 C34 C31 0.000 0.0 1 +X8S const_86 H34 C32 C34 H36 0.000 0.0 1 +X8S const_73 C31 C33 N05 C30 0.000 0.0 1 +X8S const_61 C38 C35 C37 C36 0.000 0.0 1 +X8S const_64 H37 C35 C37 H39 0.000 0.0 1 +X8S const_65 C37 C35 C38 N06 0.000 0.0 1 +X8S const_68 H37 C35 C38 H40 0.000 0.0 1 +X8S const_57 C29 C36 C37 C35 0.000 0.0 1 +X8S const_60 H38 C36 C37 H39 0.000 0.0 1 +X8S const_69 C35 C38 N06 C29 0.000 0.0 1 +X8S const_155 C43 C39 C42 C41 0.000 0.0 1 +X8S const_158 H41 C39 C42 H42 0.000 0.0 1 +X8S const_87 C42 C39 C43 C40 0.000 0.0 1 +X8S const_90 H41 C39 C43 H43 0.000 0.0 1 +X8S const_91 N07 C40 C43 C39 0.000 0.0 1 +X8S const_94 C44 C40 C43 H43 0.000 0.0 1 +X8S sp2_sp2_133 C43 C40 C44 C47 180.000 5.0 2 +X8S sp2_sp2_136 N07 C40 C44 N08 180.000 5.0 2 +X8S const_95 C43 C40 N07 C41 0.000 0.0 1 +X8S const_33 C12 C13 C14 C15 0.000 0.0 1 +X8S const_36 H4 C13 C14 H5 0.000 0.0 1 +X8S const_99 N07 C41 C42 C39 0.000 0.0 1 +X8S const_102 C45 C41 C42 H42 0.000 0.0 1 +X8S sp2_sp3_25 N07 C41 C45 H44 150.000 20.0 6 +X8S const_97 C42 C41 N07 C40 0.000 0.0 1 +X8S const_129 N08 C44 C47 C49 0.000 0.0 1 +X8S const_132 C40 C44 C47 H48 0.000 0.0 1 +X8S const_103 C47 C44 N08 C48 0.000 0.0 1 +X8S const_107 C49 C46 C48 N08 0.000 0.0 1 +X8S const_110 H47 C46 C48 C50 0.000 0.0 1 +X8S const_111 C48 C46 C49 C47 0.000 0.0 1 +X8S const_114 H47 C46 C49 H49 0.000 0.0 1 +X8S const_115 C44 C47 C49 C46 0.000 0.0 1 +X8S const_118 H48 C47 C49 H49 0.000 0.0 1 +X8S sp2_sp3_1 C46 C48 C50 H50 150.000 20.0 6 +X8S const_105 C46 C48 N08 C44 0.000 0.0 1 +X8S const_29 C13 C14 C15 C16 0.000 0.0 1 +X8S const_32 H5 C14 C15 H6 0.000 0.0 1 +X8S const_25 C14 C15 C16 C17 0.000 0.0 1 +X8S const_28 H6 C15 C16 H7 0.000 0.0 1 +X8S const_21 C15 C16 C17 C12 0.000 0.0 1 +X8S const_24 H7 C16 C17 H8 0.000 0.0 1 +X8S sp2_sp2_159 O03 C18 N03 C10 180.000 5.0 2 +X8S sp2_sp2_162 O02 C18 N03 H54 180.000 5.0 2 +X8S sp2_sp2_149 N03 C18 O03 C19 180.000 5.0 2 +X8S sp3_sp3_4 C22 C19 C20 H9 60.000 10.0 3 +X8S sp3_sp3_22 C20 C19 C21 H12 60.000 10.0 3 +X8S sp3_sp3_10 C20 C19 C22 H15 180.000 10.0 3 +X8S sp3_sp3_28 C20 C19 O03 C18 180.000 20.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +X8S chir_1 C10 N03 C09 C11 negative +X8S chir_2 C19 O03 C20 C22 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X8S plan-1 C01 0.020 +X8S plan-1 C02 0.020 +X8S plan-1 C03 0.020 +X8S plan-1 C04 0.020 +X8S plan-1 C05 0.020 +X8S plan-1 C23 0.020 +X8S plan-1 H18 0.020 +X8S plan-1 H22 0.020 +X8S plan-1 H23 0.020 +X8S plan-1 H24 0.020 +X8S plan-1 N01 0.020 +X8S plan-2 C24 0.020 +X8S plan-2 C25 0.020 +X8S plan-2 C26 0.020 +X8S plan-2 C27 0.020 +X8S plan-2 C28 0.020 +X8S plan-2 C29 0.020 +X8S plan-2 C30 0.020 +X8S plan-2 H19 0.020 +X8S plan-2 H20 0.020 +X8S plan-2 H21 0.020 +X8S plan-2 N04 0.020 +X8S plan-3 C27 0.020 +X8S plan-3 C29 0.020 +X8S plan-3 C35 0.020 +X8S plan-3 C36 0.020 +X8S plan-3 C37 0.020 +X8S plan-3 C38 0.020 +X8S plan-3 H37 0.020 +X8S plan-3 H38 0.020 +X8S plan-3 H39 0.020 +X8S plan-3 H40 0.020 +X8S plan-3 N06 0.020 +X8S plan-4 C28 0.020 +X8S plan-4 C30 0.020 +X8S plan-4 C31 0.020 +X8S plan-4 C32 0.020 +X8S plan-4 C33 0.020 +X8S plan-4 C34 0.020 +X8S plan-4 H33 0.020 +X8S plan-4 H34 0.020 +X8S plan-4 H35 0.020 +X8S plan-4 H36 0.020 +X8S plan-4 N05 0.020 +X8S plan-5 C11 0.020 +X8S plan-5 C12 0.020 +X8S plan-5 C13 0.020 +X8S plan-5 C14 0.020 +X8S plan-5 C15 0.020 +X8S plan-5 C16 0.020 +X8S plan-5 C17 0.020 +X8S plan-5 H4 0.020 +X8S plan-5 H5 0.020 +X8S plan-5 H6 0.020 +X8S plan-5 H7 0.020 +X8S plan-5 H8 0.020 +X8S plan-6 C39 0.020 +X8S plan-6 C40 0.020 +X8S plan-6 C41 0.020 +X8S plan-6 C42 0.020 +X8S plan-6 C43 0.020 +X8S plan-6 C44 0.020 +X8S plan-6 C45 0.020 +X8S plan-6 H41 0.020 +X8S plan-6 H42 0.020 +X8S plan-6 H43 0.020 +X8S plan-6 N07 0.020 +X8S plan-7 C40 0.020 +X8S plan-7 C44 0.020 +X8S plan-7 C46 0.020 +X8S plan-7 C47 0.020 +X8S plan-7 C48 0.020 +X8S plan-7 C49 0.020 +X8S plan-7 C50 0.020 +X8S plan-7 H47 0.020 +X8S plan-7 H48 0.020 +X8S plan-7 H49 0.020 +X8S plan-7 N08 0.020 +X8S plan-8 C18 0.020 +X8S plan-8 N03 0.020 +X8S plan-8 O02 0.020 +X8S plan-8 O03 0.020 +X8S plan-9 C06 0.020 +X8S plan-9 C07 0.020 +X8S plan-9 N02 0.020 +X8S plan-9 O01 0.020 +X8S plan-10 C05 0.020 +X8S plan-10 C06 0.020 +X8S plan-10 H53 0.020 +X8S plan-10 N02 0.020 +X8S plan-11 C10 0.020 +X8S plan-11 C18 0.020 +X8S plan-11 H54 0.020 +X8S plan-11 N03 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X8S ring-1 C23 YES +X8S ring-1 C01 YES +X8S ring-1 C02 YES +X8S ring-1 C03 YES +X8S ring-1 C04 YES +X8S ring-1 N01 YES +X8S ring-2 C24 YES +X8S ring-2 C25 YES +X8S ring-2 C26 YES +X8S ring-2 C27 YES +X8S ring-2 C28 YES +X8S ring-2 N04 YES +X8S ring-3 C29 YES +X8S ring-3 C35 YES +X8S ring-3 C36 YES +X8S ring-3 C37 YES +X8S ring-3 C38 YES +X8S ring-3 N06 YES +X8S ring-4 C30 YES +X8S ring-4 C31 YES +X8S ring-4 C32 YES +X8S ring-4 C33 YES +X8S ring-4 C34 YES +X8S ring-4 N05 YES +X8S ring-5 C12 YES +X8S ring-5 C13 YES +X8S ring-5 C14 YES +X8S ring-5 C15 YES +X8S ring-5 C16 YES +X8S ring-5 C17 YES +X8S ring-6 C39 YES +X8S ring-6 C40 YES +X8S ring-6 C41 YES +X8S ring-6 C42 YES +X8S ring-6 C43 YES +X8S ring-6 N07 YES +X8S ring-7 C44 YES +X8S ring-7 C46 YES +X8S ring-7 C47 YES +X8S ring-7 C48 YES +X8S ring-7 C49 YES +X8S ring-7 N08 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X8S acedrg 290 "dictionary generator" +X8S acedrg_database 12 "data source" +X8S rdkit 2019.09.1 "Chemoinformatics tool" +X8S servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +X8S servalcat 0.4.62 'optimization tool' diff --git a/x/XAX.cif b/x/XAX.cif new file mode 100644 index 0000000000..ea0156326a --- /dev/null +++ b/x/XAX.cif @@ -0,0 +1,372 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +XAX XAX . NON-POLYMER 38 27 . + +data_comp_XAX + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XAX MO MO MO MO 7.00 10.469 -13.169 20.167 +XAX P P P P 0 5.386 -11.418 15.220 +XAX N1 N1 N NRD6 0 8.907 -4.866 17.773 +XAX O1 O1 O O -2 10.547 -14.803 19.878 +XAX C2 C2 C CR6 0 8.642 -4.026 18.778 +XAX N2 N2 N NH2 0 8.294 -2.773 18.501 +XAX O2 O2 O O -1 8.963 -13.312 20.856 +XAX N3 N3 N NR16 0 8.714 -4.393 20.093 +XAX S3 S3 S S -2 11.439 -13.483 22.307 +XAX C4 C4 C CR6 0 9.064 -5.680 20.490 +XAX O4 O4 O O 0 9.117 -5.953 21.685 +XAX N5 N5 N NR16 0 9.717 -7.909 19.657 +XAX C6 C6 C CH1 0 10.222 -8.804 18.615 +XAX C7 C7 C CH1 0 9.701 -8.408 17.194 +XAX N8 N8 N NR16 0 9.513 -6.971 17.035 +XAX C9 C9 C CR66 0 9.359 -6.592 19.411 +XAX "C1'" C1' C CR6 0 9.894 -10.266 18.941 +XAX "S1'" S1' S S1 -1 10.349 -10.883 20.432 +XAX C10 C10 C CR66 0 9.247 -6.142 18.081 +XAX O1P O1P O OP -1 4.534 -12.377 16.039 +XAX "C2'" C2' C CR6 0 9.266 -11.063 18.057 +XAX "S2'" S2' S S1 -1 9.562 -12.714 18.074 +XAX O2P O2P O O 0 6.560 -12.107 14.539 +XAX "C3'" C3' C CH1 0 8.318 -10.485 17.022 +XAX "O3'" O3' O O2 0 8.446 -9.052 16.902 +XAX O3P O3P O OP -1 4.557 -10.598 14.244 +XAX "C4'" C4' C CH2 0 6.858 -10.767 17.356 +XAX "O4'" O4' O O2 0 6.011 -10.339 16.260 +XAX HN2 HN2 H H 0 8.239 -2.505 17.666 +XAX HN2A HN2A H H 0 8.117 -2.205 19.147 +XAX HO2 HO2 H H 0 8.412 -13.740 20.342 +XAX HN3 HN3 H H 0 8.532 -3.798 20.714 +XAX HN5 HN5 H H 0 9.681 -8.189 20.480 +XAX H6 H6 H H 0 11.209 -8.715 18.589 +XAX H7 H7 H H 0 10.368 -8.697 16.522 +XAX HN8 HN8 H H 0 9.530 -6.626 16.222 +XAX "H3'" H3' H H 0 8.531 -10.908 16.147 +XAX "H4'" H4' H H 0 6.617 -10.285 18.177 +XAX "H4'A" H4'A H H 0 6.743 -11.728 17.523 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XAX P P(OC)(O)3 +XAX N1 N[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>} +XAX O1 O +XAX C2 C[6a](N[6a]C[6,6a])(N[6a]C[6a]H)(NHH){1|C<3>,1|N<3>,1|O<1>} +XAX N2 N(C[6a]N[6a]2)(H)2 +XAX O2 O(H) +XAX N3 N[6a](C[6a]C[6,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|N<3>} +XAX S3 S +XAX C4 C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>} +XAX O4 O(C[6a]C[6,6a]N[6a]) +XAX N5 N[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,1|S<1>,2|N<3>} +XAX C6 C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(C[6]C[6]S)(H){1|C<4>,1|H<1>,1|S<1>,2|C<3>} +XAX C7 C[6,6](C[6,6]C[6]N[6]H)(N[6]C[6,6a]H)(O[6]C[6])(H){1|C<4>,1|N<2>,1|S<1>,2|C<3>,2|H<1>} +XAX N8 N[6](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6,6]O[6]H)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>} +XAX C9 C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<4>,2|C<3>,3|H<1>} +XAX "C1'" C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]S)(S){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>} +XAX "S1'" S(C[6]C[6,6]C[6]) +XAX C10 C[6,6a](C[6,6a]C[6a]N[6])(N[6]C[6,6]H)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|H<1>,2|N<3>} +XAX O1P O(PO3) +XAX "C2'" C[6](C[6]C[6,6]S)(C[6]O[6]CH)(S){1|C<4>,1|H<1>,1|N<3>} +XAX "S2'" S(C[6]C[6]2) +XAX O2P O(PO3) +XAX "C3'" C[6](O[6]C[6,6])(C[6]C[6]S)(CHHO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<1>} +XAX "O3'" O[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]CH){1|N<3>,1|S<1>,2|C<3>,2|H<1>} +XAX O3P O(PO3) +XAX "C4'" C(C[6]C[6]O[6]H)(OP)(H)2 +XAX "O4'" O(CC[6]HH)(PO3) +XAX HN2 H(NC[6a]H) +XAX HN2A H(NC[6a]H) +XAX HO2 H(O) +XAX HN3 H(N[6a]C[6a]2) +XAX HN5 H(N[6]C[6,6a]C[6,6]) +XAX H6 H(C[6,6]C[6,6]C[6]N[6]) +XAX H7 H(C[6,6]C[6,6]N[6]O[6]) +XAX HN8 H(N[6]C[6,6a]C[6,6]) +XAX "H3'" H(C[6]C[6]O[6]C) +XAX "H4'" H(CC[6]HO) +XAX "H4'A" H(CC[6]HO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XAX "S2'" MO SING n 2.37 0.1 2.37 0.1 +XAX O1 MO DOUB n 1.66 0.02 1.66 0.02 +XAX "S1'" MO SING n 2.37 0.1 2.37 0.1 +XAX MO S3 DOUB n 2.37 0.1 2.37 0.1 +XAX MO O2 SING n 1.66 0.02 1.66 0.02 +XAX P O2P DOUBLE n 1.521 0.0200 1.521 0.0200 +XAX P O3P SINGLE n 1.521 0.0200 1.521 0.0200 +XAX P O1P SINGLE n 1.521 0.0200 1.521 0.0200 +XAX P "O4'" SINGLE n 1.620 0.0143 1.620 0.0143 +XAX N1 C10 SINGLE y 1.355 0.0100 1.355 0.0100 +XAX N1 C2 DOUBLE y 1.333 0.0117 1.333 0.0117 +XAX C2 N2 SINGLE n 1.326 0.0123 1.326 0.0123 +XAX C2 N3 SINGLE y 1.364 0.0100 1.364 0.0100 +XAX N3 C4 SINGLE y 1.391 0.0100 1.391 0.0100 +XAX C4 C9 SINGLE y 1.447 0.0200 1.447 0.0200 +XAX C4 O4 DOUBLE n 1.227 0.0196 1.227 0.0196 +XAX N5 C6 SINGLE n 1.458 0.0103 1.458 0.0103 +XAX N5 C9 SINGLE n 1.374 0.0200 1.374 0.0200 +XAX C6 C7 SINGLE n 1.539 0.0166 1.539 0.0166 +XAX C6 "C1'" SINGLE n 1.508 0.0200 1.508 0.0200 +XAX C7 N8 SINGLE n 1.443 0.0170 1.443 0.0170 +XAX C7 "O3'" SINGLE n 1.435 0.0100 1.435 0.0100 +XAX N8 C10 SINGLE n 1.357 0.0100 1.357 0.0100 +XAX C9 C10 DOUBLE y 1.409 0.0193 1.409 0.0193 +XAX "C1'" "C2'" DOUBLE n 1.324 0.0200 1.324 0.0200 +XAX "C1'" "S1'" SINGLE n 1.672 0.0199 1.672 0.0199 +XAX "C2'" "C3'" SINGLE n 1.513 0.0100 1.513 0.0100 +XAX "C2'" "S2'" SINGLE n 1.672 0.0199 1.672 0.0199 +XAX "C3'" "O3'" SINGLE n 1.434 0.0121 1.434 0.0121 +XAX "C3'" "C4'" SINGLE n 1.520 0.0171 1.520 0.0171 +XAX "C4'" "O4'" SINGLE n 1.443 0.0200 1.443 0.0200 +XAX N2 HN2 SINGLE n 1.013 0.0120 0.877 0.0200 +XAX N2 HN2A SINGLE n 1.013 0.0120 0.877 0.0200 +XAX O2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 +XAX N3 HN3 SINGLE n 1.013 0.0120 0.880 0.0100 +XAX N5 HN5 SINGLE n 1.013 0.0120 0.870 0.0100 +XAX C6 H6 SINGLE n 1.092 0.0100 0.991 0.0141 +XAX C7 H7 SINGLE n 1.092 0.0100 0.989 0.0184 +XAX N8 HN8 SINGLE n 1.013 0.0120 0.883 0.0200 +XAX "C3'" "H3'" SINGLE n 1.092 0.0100 0.994 0.0111 +XAX "C4'" "H4'" SINGLE n 1.092 0.0100 0.982 0.0167 +XAX "C4'" "H4'A" SINGLE n 1.092 0.0100 0.982 0.0167 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +XAX MO "S2'" "C2'" 109.47 5.0 +XAX MO "S1'" "C1'" 109.47 5.0 +XAX MO O2 HO2 109.47 5.0 +XAX O2P P O3P 112.951 3.00 +XAX O2P P O1P 112.951 3.00 +XAX O2P P "O4'" 105.737 3.00 +XAX O3P P O1P 112.951 3.00 +XAX O3P P "O4'" 105.737 3.00 +XAX O1P P "O4'" 105.737 3.00 +XAX C10 N1 C2 117.305 1.50 +XAX N1 C2 N2 119.589 1.50 +XAX N1 C2 N3 122.858 1.50 +XAX N2 C2 N3 117.553 1.50 +XAX C2 N2 HN2 120.016 1.50 +XAX C2 N2 HN2A 120.016 1.50 +XAX HN2 N2 HN2A 119.969 3.00 +XAX C2 N3 C4 122.251 1.50 +XAX C2 N3 HN3 118.992 1.50 +XAX C4 N3 HN3 118.757 1.50 +XAX N3 C4 C9 115.585 3.00 +XAX N3 C4 O4 119.225 2.84 +XAX C9 C4 O4 125.190 1.50 +XAX C6 N5 C9 120.174 3.00 +XAX C6 N5 HN5 120.010 1.50 +XAX C9 N5 HN5 119.816 3.00 +XAX N5 C6 C7 109.290 3.00 +XAX N5 C6 "C1'" 110.830 2.93 +XAX N5 C6 H6 108.197 1.50 +XAX C7 C6 "C1'" 109.988 3.00 +XAX C7 C6 H6 107.403 2.37 +XAX "C1'" C6 H6 108.812 2.80 +XAX C6 C7 N8 109.290 3.00 +XAX C6 C7 "O3'" 109.978 2.58 +XAX C6 C7 H7 109.192 1.50 +XAX N8 C7 "O3'" 110.427 3.00 +XAX N8 C7 H7 108.160 1.50 +XAX "O3'" C7 H7 108.977 1.50 +XAX C7 N8 C10 121.564 1.50 +XAX C7 N8 HN8 120.035 2.02 +XAX C10 N8 HN8 118.401 1.50 +XAX C4 C9 N5 120.469 2.04 +XAX C4 C9 C10 119.452 1.50 +XAX N5 C9 C10 120.079 3.00 +XAX C6 "C1'" "C2'" 120.677 1.50 +XAX C6 "C1'" "S1'" 118.938 3.00 +XAX "C2'" "C1'" "S1'" 120.385 3.00 +XAX N1 C10 N8 116.153 1.66 +XAX N1 C10 C9 122.549 1.50 +XAX N8 C10 C9 121.298 1.50 +XAX "C1'" "C2'" "C3'" 120.739 1.50 +XAX "C1'" "C2'" "S2'" 120.354 3.00 +XAX "C3'" "C2'" "S2'" 118.907 3.00 +XAX "C2'" "C3'" "O3'" 110.824 3.00 +XAX "C2'" "C3'" "C4'" 109.982 3.00 +XAX "C2'" "C3'" "H3'" 106.671 3.00 +XAX "O3'" "C3'" "C4'" 107.470 3.00 +XAX "O3'" "C3'" "H3'" 108.723 2.29 +XAX "C4'" "C3'" "H3'" 107.605 3.00 +XAX C7 "O3'" "C3'" 112.920 3.00 +XAX "C3'" "C4'" "O4'" 110.226 3.00 +XAX "C3'" "C4'" "H4'" 109.325 1.50 +XAX "C3'" "C4'" "H4'A" 109.325 1.50 +XAX "O4'" "C4'" "H4'" 110.257 1.50 +XAX "O4'" "C4'" "H4'A" 110.257 1.50 +XAX "H4'" "C4'" "H4'A" 108.245 1.50 +XAX P "O4'" "C4'" 119.085 2.00 +XAX O1 MO S3 90.0 5.0 +XAX O1 MO "S1'" 180.0 5.0 +XAX O1 MO "S2'" 90.0 5.0 +XAX O1 MO O2 90.0 5.0 +XAX S3 MO "S1'" 90.0 5.0 +XAX S3 MO "S2'" 180.0 5.0 +XAX S3 MO O2 90.0 5.0 +XAX "S1'" MO "S2'" 90.0 5.0 +XAX "S1'" MO O2 90.0 5.0 +XAX "S2'" MO O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +XAX sp3_sp3_18 "C4'" "O4'" P O2P 60.000 10.0 3 +XAX sp2_sp3_7 C9 N5 C6 C7 0.000 20.0 6 +XAX sp2_sp2_33 C10 C9 N5 C6 0.000 5.0 1 +XAX sp2_sp2_36 C4 C9 N5 HN5 0.000 5.0 1 +XAX sp3_sp3_1 N5 C6 C7 N8 60.000 10.0 3 +XAX sp2_sp3_23 "S1'" "C1'" C6 N5 -60.000 20.0 6 +XAX sp2_sp3_13 C10 N8 C7 C6 0.000 20.0 6 +XAX sp3_sp3_10 C6 C7 "O3'" "C3'" -60.000 10.0 3 +XAX sp2_sp2_23 C9 C10 N8 C7 0.000 5.0 1 +XAX sp2_sp2_26 N1 C10 N8 HN8 0.000 5.0 1 +XAX const_sp2_sp2_7 N1 C10 C9 C4 0.000 0.0 1 +XAX const_10 N8 C10 C9 N5 0.000 0.0 1 +XAX sp2_sp2_1 C6 "C1'" "C2'" "C3'" 0.000 5.0 1 +XAX sp2_sp2_4 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +XAX sp2_sp3_5 "S2'" "C2'" "C3'" "C4'" -60.000 20.0 6 +XAX const_sp2_sp2_5 C9 C10 N1 C2 0.000 0.0 1 +XAX const_27 N3 C2 N1 C10 0.000 0.0 1 +XAX sp3_sp3_14 "C4'" "C3'" "O3'" C7 -60.000 10.0 3 +XAX sp3_sp3_19 "C2'" "C3'" "C4'" "O4'" 180.000 10.0 3 +XAX sp3_sp3_28 "C3'" "C4'" "O4'" P 180.000 10.0 3 +XAX sp2_sp2_29 N3 C2 N2 HN2 180.000 5.0 2 +XAX sp2_sp2_32 N1 C2 N2 HN2A 180.000 5.0 2 +XAX const_19 N1 C2 N3 C4 0.000 0.0 1 +XAX const_22 N2 C2 N3 HN3 0.000 0.0 1 +XAX const_15 C9 C4 N3 C2 0.000 0.0 1 +XAX const_18 O4 C4 N3 HN3 0.000 0.0 1 +XAX const_11 N3 C4 C9 C10 0.000 0.0 1 +XAX const_14 O4 C4 C9 N5 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +XAX chir_1 C6 N5 "C1'" C7 negative +XAX chir_2 C7 "O3'" N8 C6 negative +XAX chir_3 "C3'" "O3'" "C2'" "C4'" negative +XAX chir_4 P "O4'" O3P O1P both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +XAX plan-1 C10 0.020 +XAX plan-1 C2 0.020 +XAX plan-1 C4 0.020 +XAX plan-1 C9 0.020 +XAX plan-1 HN3 0.020 +XAX plan-1 N1 0.020 +XAX plan-1 N2 0.020 +XAX plan-1 N3 0.020 +XAX plan-1 N5 0.020 +XAX plan-1 N8 0.020 +XAX plan-1 O4 0.020 +XAX plan-2 C2 0.020 +XAX plan-2 HN2 0.020 +XAX plan-2 HN2A 0.020 +XAX plan-2 N2 0.020 +XAX plan-3 C6 0.020 +XAX plan-3 C9 0.020 +XAX plan-3 HN5 0.020 +XAX plan-3 N5 0.020 +XAX plan-4 C10 0.020 +XAX plan-4 C7 0.020 +XAX plan-4 HN8 0.020 +XAX plan-4 N8 0.020 +XAX plan-5 "C1'" 0.020 +XAX plan-5 "C2'" 0.020 +XAX plan-5 C6 0.020 +XAX plan-5 "S1'" 0.020 +XAX plan-6 "C1'" 0.020 +XAX plan-6 "C2'" 0.020 +XAX plan-6 "C3'" 0.020 +XAX plan-6 "S2'" 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +XAX ring-1 N5 NO +XAX ring-1 C6 NO +XAX ring-1 C7 NO +XAX ring-1 N8 NO +XAX ring-1 C9 NO +XAX ring-1 C10 NO +XAX ring-2 C6 NO +XAX ring-2 C7 NO +XAX ring-2 C1' NO +XAX ring-2 C2' NO +XAX ring-2 C3' NO +XAX ring-2 O3' NO +XAX ring-3 N1 YES +XAX ring-3 C2 YES +XAX ring-3 N3 YES +XAX ring-3 C4 YES +XAX ring-3 C9 YES +XAX ring-3 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XAX acedrg 289 "dictionary generator" +XAX acedrg_database 12 "data source" +XAX rdkit 2019.09.1 "Chemoinformatics tool" +XAX servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +XAX servalcat 0.4.62 'optimization tool' diff --git a/x/XCC.cif b/x/XCC.cif index ce62c41d3d..d70bdee70b 100644 --- a/x/XCC.cif +++ b/x/XCC.cif @@ -7,76 +7,255 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XCC XCC 'FE(4)-NI(1)-S(4) CLUSTER ' NON-POLYMER 12 9 . +XCC XCC xcc NON-POLYMER 1 1 '.' data_comp_XCC +_chem_comp.id XCC +_chem_comp.name "FE(4)-NI(1)-S(4) CLUSTER" +_chem_comp.type NON-POLYMER +_chem_comp.formula "Fe4 Ni S4" +_chem_comp.mon_nstd_parent_comp_id ? +_chem_comp.pdbx_synonyms "C CLUSTER" +_chem_comp.pdbx_formal_charge 0 +_chem_comp.pdbx_initial_date 2002-12-20 +_chem_comp.pdbx_modified_date 2023-09-23 +_chem_comp.pdbx_ambiguous_flag Y +_chem_comp.pdbx_release_status REL +_chem_comp.pdbx_replaced_by ? +_chem_comp.pdbx_replaces ? +_chem_comp.formula_weight 410.333 +_chem_comp.one_letter_code ? +_chem_comp.three_letter_code XCC +_chem_comp.pdbx_model_coordinates_details ? +_chem_comp.pdbx_model_coordinates_missing_flag N +_chem_comp.pdbx_ideal_coordinates_details Corina +_chem_comp.pdbx_ideal_coordinates_missing_flag N +_chem_comp.pdbx_model_coordinates_db_code 1MJG +_chem_comp.pdbx_subcomponent_list ? +_chem_comp.pdbx_processing_site PDBJ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -XCC NI NI NI 0.000 0.000 0.000 0.000 -XCC S1 S ST 0.000 -2.227 1.100 0.070 -XCC HS1 H H 0.000 -2.171 1.291 -1.147 -XCC FE4 FE FE 0.000 -3.200 -0.847 -0.280 -XCC S2 S ST 0.000 -4.729 0.326 -1.323 -XCC HS2 H H 0.000 -4.887 0.434 -2.542 -XCC S3 S ST 0.000 -4.838 -2.269 0.111 -XCC HS3 H H 0.000 -5.023 -2.389 -1.102 -XCC FE2 FE FE 0.000 -3.411 -3.929 0.058 -XCC FE1 FE FE 0.000 -6.146 -0.493 0.136 -XCC S4 S S2 0.000 -6.382 1.631 0.689 -XCC FE3 FE FE 0.000 -4.272 1.925 0.106 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -XCC NI n/a S1 START -XCC S1 NI FE4 . -XCC HS1 S1 . . -XCC FE4 S1 S3 . -XCC S2 FE4 HS2 . -XCC HS2 S2 . . -XCC S3 FE4 FE1 . -XCC HS3 S3 . . -XCC FE2 S3 . . -XCC FE1 S3 S4 . -XCC S4 FE1 FE3 . -XCC FE3 S4 . END -XCC FE1 S2 . ADD -XCC FE3 S1 . ADD -XCC FE3 S2 . ADD +_chem_comp_atom.charge +_chem_comp_atom.pdbx_align +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_leaving_atom_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_backbone_atom_flag +_chem_comp_atom.pdbx_n_terminal_atom_flag +_chem_comp_atom.pdbx_c_terminal_atom_flag +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +_chem_comp_atom.pdbx_component_atom_id +_chem_comp_atom.pdbx_component_comp_id +_chem_comp_atom.pdbx_ordinal +XCC FE1 FE1 FE FE 0 0 N N N N N N -13.814 67.139 32.487 FE1 XCC 1 +XCC FE2 FE2 FE FE 0 0 N N N N N N -12.141 69.628 30.894 FE2 XCC 2 +XCC FE3 FE3 FE FE 0 0 N N N N N N -16.396 68.111 32.601 FE3 XCC 3 +XCC FE4 FE4 FE FE 0 0 N N N N N N -15.199 67.464 30.091 FE4 XCC 4 +XCC S1 S1 S S 0 1 N N N N N N -16.392 69.333 30.632 S1 XCC 5 +XCC S2 S2 S S 0 1 N N N N N N -15.687 66.042 31.863 S2 XCC 6 +XCC S4 S4 S S 0 1 N N N N N N -14.620 68.896 33.751 S4 XCC 7 +XCC S3 S3 S S 0 1 N N N N N N -12.995 67.946 30.449 S3 XCC 8 +XCC NI NI NI NI 0 0 N N N N N N -14.603 70.103 31.807 NI XCC 9 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XCC FE1 S2 single 2.135 0.020 2.135 0.020 -XCC S4 FE1 single 2.235 0.020 2.235 0.020 -XCC FE1 S3 single 2.135 0.020 2.135 0.020 -XCC FE2 S3 single 2.135 0.020 2.135 0.020 -XCC FE3 S1 single 2.135 0.020 2.135 0.020 -XCC FE3 S2 single 2.135 0.020 2.135 0.020 -XCC FE3 S4 single 2.235 0.020 2.235 0.020 -XCC FE4 S1 single 2.135 0.020 2.135 0.020 -XCC S2 FE4 single 2.135 0.020 2.135 0.020 -XCC S3 FE4 single 2.135 0.020 2.135 0.020 -XCC S1 NI single 2.300 0.020 2.300 0.020 -XCC HS1 S1 single 1.338 0.010 1.171 0.208 -XCC HS2 S2 single 1.338 0.010 1.171 0.208 -XCC HS3 S3 single 1.338 0.010 1.171 0.208 +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +XCC FE1 S2 SING N N 1 2.27 0.04 2.27 0.04 +XCC FE1 S4 SING N N 2 2.27 0.04 2.27 0.04 +XCC FE1 S3 SING N N 3 2.28 0.04 2.28 0.04 +XCC FE2 S3 SING N N 4 2.33 0.1 2.33 0.1 +XCC FE3 S1 SING N N 5 2.27 0.04 2.27 0.04 +XCC FE3 S2 SING N N 6 2.28 0.04 2.28 0.04 +XCC FE3 S4 SING N N 7 2.27 0.04 2.27 0.04 +XCC FE4 S1 SING N N 8 2.28 0.04 2.28 0.04 +XCC FE4 S2 SING N N 9 2.28 0.04 2.28 0.04 +XCC FE4 S3 SING N N 10 2.27 0.04 2.27 0.04 +XCC S1 NI SING N N 11 2.17 0.03 2.17 0.03 + +loop_ +_pdbx_chem_comp_descriptor.comp_id +_pdbx_chem_comp_descriptor.type +_pdbx_chem_comp_descriptor.program +_pdbx_chem_comp_descriptor.program_version +_pdbx_chem_comp_descriptor.descriptor +XCC InChI InChI 1.06 InChI=1S/4Fe.Ni.4S +XCC InChIKey InChI 1.06 QGLWBXDZIHZONR-UHFFFAOYSA-N +XCC SMILES_CANONICAL CACTVS 3.385 "[Fe]S[Fe]S[Fe]S[Fe]S[Ni]" +XCC SMILES CACTVS 3.385 "[Fe]S[Fe]S[Fe]S[Fe]S[Ni]" +XCC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2[S@@]([Fe]3[S@@]2[Fe]1[S@]3[Ni])[Fe] +XCC SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2[S]([Fe]3[S]2[Fe]1[S]3[Ni])[Fe] + +_pdbx_chem_comp_synonyms.ordinal 1 +_pdbx_chem_comp_synonyms.comp_id XCC +_pdbx_chem_comp_synonyms.name "C CLUSTER" +_pdbx_chem_comp_synonyms.provenance ? +_pdbx_chem_comp_synonyms.type ? + +loop_ +_pdbx_chem_comp_audit.comp_id +_pdbx_chem_comp_audit.action_type +_pdbx_chem_comp_audit.date +_pdbx_chem_comp_audit.processing_site +XCC 'Modify synonyms' 2020-06-11 PDBE +XCC 'Modify descriptor' 2023-09-23 RCSB + +_pdbe_chem_comp_synonyms.comp_id XCC +_pdbe_chem_comp_synonyms.name 'C CLUSTER' +_pdbe_chem_comp_synonyms.provenance wwPDB +_pdbe_chem_comp_synonyms.type ? + +loop_ +_software.name +_software.version +_software.description +rdkit 2023.03.3 'Core functionality.' +pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' + +loop_ +_pdbe_chem_comp_atom_depiction.comp_id +_pdbe_chem_comp_atom_depiction.atom_id +_pdbe_chem_comp_atom_depiction.element +_pdbe_chem_comp_atom_depiction.model_Cartn_x +_pdbe_chem_comp_atom_depiction.model_Cartn_y +_pdbe_chem_comp_atom_depiction.pdbx_ordinal +XCC FE1 Fe 2.314 0.138 1 +XCC FE2 Fe -2.457 4.484 2 +XCC FE3 Fe 0.816 -1.365 3 +XCC FE4 Fe -0.686 0.133 4 +XCC S1 S -0.684 -1.367 5 +XCC S2 S 0.814 0.135 6 +XCC S4 S 2.316 -1.362 7 +XCC S3 S -0.689 1.633 8 +XCC NI Ni -1.743 -2.429 9 + +loop_ +_pdbe_chem_comp_bond_depiction.comp_id +_pdbe_chem_comp_bond_depiction.atom_id_1 +_pdbe_chem_comp_bond_depiction.atom_id_2 +_pdbe_chem_comp_bond_depiction.value_order +_pdbe_chem_comp_bond_depiction.bond_dir +_pdbe_chem_comp_bond_depiction.pdbx_ordinal +XCC FE1 S2 SINGLE NONE 1 +XCC FE1 S4 SINGLE NONE 2 +XCC FE1 S3 SINGLE NONE 3 +XCC S3 FE2 SINGLE BEGINWEDGE 4 +XCC FE3 S1 SINGLE NONE 5 +XCC FE3 S2 SINGLE NONE 6 +XCC FE3 S4 SINGLE NONE 7 +XCC FE4 S1 SINGLE NONE 8 +XCC FE4 S2 SINGLE NONE 9 +XCC FE4 S3 SINGLE NONE 10 +XCC S1 NI SINGLE BEGINWEDGE 11 + +_pdbe_chem_comp_substructure.comp_id XCC +_pdbe_chem_comp_substructure.substructure_name MurckoScaffold +_pdbe_chem_comp_substructure.id S1 +_pdbe_chem_comp_substructure.substructure_type scaffold +_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2[SH][Fe]3[SH][Fe]1[S]23' +_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.2HS.2S/h;;;2*1H;;' +_pdbe_chem_comp_substructure.substructure_inchikeys WWQVFNNNKPSXTR-UHFFFAOYSA-N + +loop_ +_pdbe_chem_comp_substructure_mapping.comp_id +_pdbe_chem_comp_substructure_mapping.atom_id +_pdbe_chem_comp_substructure_mapping.substructure_id +_pdbe_chem_comp_substructure_mapping.substructure_ordinal +XCC FE1 S1 1 +XCC FE3 S1 1 +XCC FE4 S1 1 +XCC S1 S1 1 +XCC S2 S1 1 +XCC S4 S1 1 +XCC S3 S1 1 + +_pdbe_chem_comp_rdkit_properties.comp_id XCC +_pdbe_chem_comp_rdkit_properties.exactmw 409.563 +_pdbe_chem_comp_rdkit_properties.amw 410.341 +_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 +_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 +_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 +_pdbe_chem_comp_rdkit_properties.NumHBD 0 +_pdbe_chem_comp_rdkit_properties.NumHBA 1 +_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumAtoms 9 +_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 +_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 +_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 +_pdbe_chem_comp_rdkit_properties.NumRings 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 +_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 +_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 +_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 +_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 +_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 +_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 +_pdbe_chem_comp_rdkit_properties.labuteASA 85.843 +_pdbe_chem_comp_rdkit_properties.tpsa 0 +_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.580 +_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 +_pdbe_chem_comp_rdkit_properties.chi0v 12.034 +_pdbe_chem_comp_rdkit_properties.chi1v 19.450 +_pdbe_chem_comp_rdkit_properties.chi2v 100.654 +_pdbe_chem_comp_rdkit_properties.chi3v 100.654 +_pdbe_chem_comp_rdkit_properties.chi4v 178.622 +_pdbe_chem_comp_rdkit_properties.chi0n 3.363 +_pdbe_chem_comp_rdkit_properties.chi1n 1.572 +_pdbe_chem_comp_rdkit_properties.chi2n 0.658 +_pdbe_chem_comp_rdkit_properties.chi3n 0.658 +_pdbe_chem_comp_rdkit_properties.chi4n 0.372 +_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.971 +_pdbe_chem_comp_rdkit_properties.kappa1 8.294 +_pdbe_chem_comp_rdkit_properties.kappa2 2.731 +_pdbe_chem_comp_rdkit_properties.kappa3 0.920 +_pdbe_chem_comp_rdkit_properties.Phi 2.517 + +loop_ +_pdbe_chem_comp_external_mappings.comp_id +_pdbe_chem_comp_external_mappings.source +_pdbe_chem_comp_external_mappings.resource +_pdbe_chem_comp_external_mappings.resource_id +XCC UniChem PDBe CUV +XCC UniChem PDBe RQM +XCC UniChem PDBe XCC +XCC UniChem ChEBI 47739 + +loop_ +_pdbe_chem_comp_rdkit_conformer.comp_id +_pdbe_chem_comp_rdkit_conformer.atom_id +_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit +_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit +_pdbe_chem_comp_rdkit_conformer.rdkit_method +_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal +XCC FE1 -1.817 0.209 -0.176 ETKDGv3 1 +XCC FE2 -0.667 2.486 0.231 ETKDGv3 2 +XCC FE3 0.173 -1.633 -0.085 ETKDGv3 3 +XCC FE4 0.419 0.556 -1.635 ETKDGv3 4 +XCC S1 1.340 -0.290 0.351 ETKDGv3 5 +XCC S2 -0.760 -0.848 -0.559 ETKDGv3 6 +XCC S4 -1.115 -0.575 1.707 ETKDGv3 7 +XCC S3 -0.589 0.246 0.125 ETKDGv3 8 +XCC NI 3.017 -0.151 0.040 ETKDGv3 9 loop_ _chem_comp_angle.comp_id @@ -85,69 +264,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XCC NI S1 HS1 109.500 3.000 -XCC NI S1 FE4 109.500 3.000 -XCC NI S1 FE3 109.500 3.000 -XCC HS1 S1 FE4 109.500 3.000 -XCC HS1 S1 FE3 109.500 3.000 -XCC FE4 S1 FE3 109.500 3.000 -XCC S1 FE4 S2 90.000 3.000 -XCC S1 FE4 S3 144.000 3.000 -XCC S2 FE4 S3 90.000 3.000 -XCC FE4 S2 HS2 109.500 3.000 -XCC FE4 S2 FE1 109.500 3.000 -XCC FE4 S2 FE3 109.500 3.000 -XCC FE1 S2 FE3 109.500 3.000 -XCC HS2 S2 FE1 109.500 3.000 -XCC HS2 S2 FE3 109.500 3.000 -XCC FE4 S3 HS3 109.500 3.000 -XCC FE4 S3 FE2 109.500 3.000 -XCC FE4 S3 FE1 109.500 3.000 -XCC HS3 S3 FE2 109.500 3.000 -XCC HS3 S3 FE1 109.500 3.000 -XCC FE2 S3 FE1 109.500 3.000 -XCC S3 FE1 S4 144.000 3.000 -XCC S3 FE1 S2 90.000 3.000 -XCC S4 FE1 S2 90.000 3.000 -XCC FE1 S4 FE3 87.693 3.000 -XCC S4 FE3 S1 144.000 3.000 -XCC S4 FE3 S2 90.000 3.000 -XCC S1 FE3 S2 90.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -XCC var_1 FE3 S1 FE4 S2 0.000 20.000 1 -XCC var_2 FE1 S2 FE4 S1 0.000 20.000 1 -XCC var_3 HS3 S3 FE4 S2 0.000 20.000 1 -XCC var_4 FE4 S3 FE1 S2 0.000 20.000 1 -XCC var_5 FE4 S2 FE1 S4 0.000 20.000 1 -XCC var_6 FE3 S4 FE1 S2 0.000 20.000 1 -XCC var_7 FE1 S4 FE3 S2 0.000 20.000 1 -XCC var_8 FE4 S1 FE3 S2 0.000 20.000 1 -XCC var_9 FE4 S2 FE3 S4 0.000 20.000 1 +XCC S3 FE1 S2 109.495 7.609 +XCC S3 FE1 S4 109.495 7.609 +XCC S2 FE1 S4 109.495 7.609 +XCC S2 FE3 S1 109.495 7.609 +XCC S2 FE3 S4 109.495 7.609 +XCC S1 FE3 S4 109.495 7.609 +XCC S1 FE4 S2 109.495 7.609 +XCC S1 FE4 S3 109.495 7.609 +XCC S2 FE4 S3 109.495 7.609 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -XCC chir_01 S2 FE1 FE3 FE4 negativ . . . . . -XCC chir_02 FE1 S2 . S3 cross5 . . S4 . . -XCC chir_03 FE3 S2 . S4 cross5 . . S1 . . -XCC chir_04 FE4 S2 . S1 cross5 . . S3 . . +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +XCC servalcat 0.4.62 'optimization tool' diff --git a/x/XCO.cif b/x/XCO.cif new file mode 100644 index 0000000000..913cb26e9c --- /dev/null +++ b/x/XCO.cif @@ -0,0 +1,434 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +XCO XCO "Co-substituted beta-Keggin" NON-POLYMER 40 40 . + +data_comp_XCO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XCO W1 W1 W W 11.00 32.657 65.371 38.842 +XCO W10 W10 W W 11.00 36.704 66.568 36.616 +XCO W12 W12 W W 11.00 37.449 63.429 36.738 +XCO W2 W2 W W 11.00 33.795 64.376 40.913 +XCO W3 W3 W W 11.00 33.256 62.840 38.932 +XCO W4 W4 W W 11.00 34.842 67.516 38.203 +XCO W5 W5 W W 11.00 36.244 66.305 40.861 +XCO W6 W6 W W 11.00 36.850 63.757 40.958 +XCO W7 W7 W W 11.00 36.178 61.860 38.418 +XCO W8 W8 W W 11.00 34.993 62.839 36.360 +XCO W9 W9 W W 11.00 34.250 65.975 36.249 +XCO CO1 CO1 CO CO 9.00 38.456 65.426 39.307 +XCO O1 O1 O O -2 31.098 66.130 38.697 +XCO O10 O10 O O -2 37.807 67.400 35.559 +XCO O12 O12 O O -2 38.824 63.101 35.724 +XCO O13 O13 O O -2 31.861 63.837 38.607 +XCO O14 O14 O O -2 33.357 66.967 38.936 +XCO O15 O15 O O -2 32.804 65.537 37.115 +XCO O16 O16 O O -2 32.376 65.328 40.562 +XCO O17 O17 O O -2 32.952 62.873 40.648 +XCO O18 O18 O O -2 34.646 65.827 41.364 +XCO O19 O19 O O -2 35.200 63.500 41.454 +XCO O2 O2 O O -2 33.226 64.302 42.555 +XCO O20 O20 O O -2 34.592 61.736 39.133 +XCO O21 O21 O O -2 33.491 62.638 37.218 +XCO O22 O22 O O -2 35.706 67.529 39.727 +XCO O23 O23 O O -2 33.899 67.612 36.739 +XCO O24 O24 O O -2 36.884 65.152 42.005 +XCO O25 O25 O O -2 36.939 62.348 39.919 +XCO O26 O26 O O -2 35.411 61.260 36.971 +XCO O27 O27 O O -2 34.481 64.350 35.643 +XCO O28 O28 O O -2 36.186 68.106 37.259 +XCO O29 O29 O O -2 37.892 66.833 40.640 +XCO O3 O3 O O -2 32.202 61.456 38.864 +XCO O30 O30 O O -2 38.562 64.015 40.746 +XCO O31 O31 O O -2 37.657 61.869 37.492 +XCO O32 O32 O O -2 36.470 62.812 35.436 +XCO O33 O33 O O -2 35.569 66.596 35.295 +XCO O34 O34 O O -2 37.934 66.695 37.837 +XCO O35 O35 O O -2 37.386 65.050 36.094 +XCO O36 O36 O O -2 38.587 63.957 37.941 +XCO O37 O37 O OC -1 34.048 64.374 39.185 +XCO O38 O38 O OC -1 35.376 65.980 37.583 +XCO O39 O39 O OC -1 36.531 64.983 39.753 +XCO O4 O4 O O -2 34.377 69.161 38.528 +XCO O40 O40 O OC -1 35.979 63.424 37.678 +XCO O5 O5 O O -2 36.174 67.481 42.142 +XCO O6 O6 O O -2 37.296 62.768 42.318 +XCO O7 O7 O O -2 36.493 60.206 38.859 +XCO O8 O8 O O -2 34.245 62.029 35.014 +XCO O9 O9 O O -2 33.236 66.261 34.864 +XCO SI1 SI1 SI SI 0 35.496 64.694 38.549 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XCO O1 O +XCO O10 O +XCO O12 O +XCO O13 O +XCO O14 O +XCO O15 O +XCO O16 O +XCO O17 O +XCO O18 O +XCO O19 O +XCO O2 O +XCO O20 O +XCO O21 O +XCO O22 O +XCO O23 O +XCO O24 O +XCO O25 O +XCO O26 O +XCO O27 O +XCO O28 O +XCO O29 O +XCO O3 O +XCO O30 O +XCO O31 O +XCO O32 O +XCO O33 O +XCO O34 O +XCO O35 O +XCO O36 O +XCO O37 O(SiO3) +XCO O38 O(SiO3) +XCO O39 O(SiO3) +XCO O4 O +XCO O40 O(SiO3) +XCO O5 O +XCO O6 O +XCO O7 O +XCO O8 O +XCO O9 O +XCO SI1 Si(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XCO O1 W1 DOUB n 1.74 0.03 1.74 0.03 +XCO O10 W10 DOUB n 1.74 0.03 1.74 0.03 +XCO O12 W12 DOUB n 1.74 0.03 1.74 0.03 +XCO O13 W1 SING n 1.74 0.03 1.74 0.03 +XCO O13 W3 SING n 1.74 0.03 1.74 0.03 +XCO O14 W1 SING n 1.74 0.03 1.74 0.03 +XCO O14 W4 SING n 1.74 0.03 1.74 0.03 +XCO O15 W1 SING n 1.74 0.03 1.74 0.03 +XCO O15 W9 SING n 1.74 0.03 1.74 0.03 +XCO O16 W1 SING n 1.74 0.03 1.74 0.03 +XCO O16 W2 SING n 1.74 0.03 1.74 0.03 +XCO O17 W2 SING n 1.74 0.03 1.74 0.03 +XCO O17 W3 SING n 1.74 0.03 1.74 0.03 +XCO O18 W2 SING n 1.74 0.03 1.74 0.03 +XCO O18 W5 SING n 1.74 0.03 1.74 0.03 +XCO O19 W2 SING n 1.74 0.03 1.74 0.03 +XCO O19 W6 SING n 1.74 0.03 1.74 0.03 +XCO O2 W2 DOUB n 1.74 0.03 1.74 0.03 +XCO O20 W3 SING n 1.74 0.03 1.74 0.03 +XCO O20 W7 SING n 1.74 0.03 1.74 0.03 +XCO O21 W3 SING n 1.74 0.03 1.74 0.03 +XCO O21 W8 SING n 1.74 0.03 1.74 0.03 +XCO O22 W4 SING n 1.74 0.03 1.74 0.03 +XCO O22 W5 SING n 1.74 0.03 1.74 0.03 +XCO O23 W4 SING n 1.74 0.03 1.74 0.03 +XCO O23 W9 SING n 1.74 0.03 1.74 0.03 +XCO O24 W5 SING n 1.74 0.03 1.74 0.03 +XCO O24 W6 SING n 1.74 0.03 1.74 0.03 +XCO O25 W6 SING n 1.74 0.03 1.74 0.03 +XCO O25 W7 SING n 1.74 0.03 1.74 0.03 +XCO O26 W7 SING n 1.74 0.03 1.74 0.03 +XCO O26 W8 SING n 1.74 0.03 1.74 0.03 +XCO O27 W8 SING n 1.74 0.03 1.74 0.03 +XCO O27 W9 SING n 1.74 0.03 1.74 0.03 +XCO O28 W10 SING n 1.74 0.03 1.74 0.03 +XCO O28 W4 SING n 1.74 0.03 1.74 0.03 +XCO O29 W5 SING n 1.74 0.03 1.74 0.03 +XCO O29 CO1 SING n 2.02 0.04 2.02 0.04 +XCO O3 W3 DOUB n 1.74 0.03 1.74 0.03 +XCO O30 W6 SING n 1.74 0.03 1.74 0.03 +XCO O30 CO1 SING n 2.02 0.04 2.02 0.04 +XCO O31 W12 SING n 1.74 0.03 1.74 0.03 +XCO O31 W7 SING n 1.74 0.03 1.74 0.03 +XCO O32 W12 SING n 1.74 0.03 1.74 0.03 +XCO O32 W8 SING n 1.74 0.03 1.74 0.03 +XCO O33 W10 SING n 1.74 0.03 1.74 0.03 +XCO O33 W9 SING n 1.74 0.03 1.74 0.03 +XCO O34 W10 SING n 1.74 0.03 1.74 0.03 +XCO O34 CO1 SING n 2.02 0.04 2.02 0.04 +XCO O35 W10 SING n 1.74 0.03 1.74 0.03 +XCO O35 W12 SING n 1.74 0.03 1.74 0.03 +XCO O36 W12 SING n 1.74 0.03 1.74 0.03 +XCO O36 CO1 SING n 2.02 0.04 2.02 0.04 +XCO O37 W1 SING n 1.74 0.03 1.74 0.03 +XCO O37 W2 SING n 1.74 0.03 1.74 0.03 +XCO O37 W3 SING n 1.74 0.03 1.74 0.03 +XCO O38 W10 SING n 1.74 0.03 1.74 0.03 +XCO O38 W4 SING n 1.74 0.03 1.74 0.03 +XCO O38 W9 SING n 1.74 0.03 1.74 0.03 +XCO O39 W5 SING n 1.74 0.03 1.74 0.03 +XCO O39 W6 SING n 1.74 0.03 1.74 0.03 +XCO O39 CO1 SING n 2.04 0.04 2.04 0.04 +XCO O4 W4 DOUB n 1.74 0.03 1.74 0.03 +XCO O40 W12 SING n 1.74 0.03 1.74 0.03 +XCO O40 W7 SING n 1.74 0.03 1.74 0.03 +XCO O40 W8 SING n 1.74 0.03 1.74 0.03 +XCO O5 W5 SING n 1.74 0.03 1.74 0.03 +XCO O6 W6 DOUB n 1.74 0.03 1.74 0.03 +XCO O7 W7 DOUB n 1.74 0.03 1.74 0.03 +XCO O8 W8 DOUB n 1.74 0.03 1.74 0.03 +XCO O9 W9 DOUB n 1.74 0.03 1.74 0.03 +XCO O37 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +XCO O38 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +XCO O39 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 +XCO O40 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +XCO W1 O37 SI1 109.47 5.0 +XCO W10 O38 SI1 109.47 5.0 +XCO W12 O40 SI1 109.47 5.0 +XCO W3 O37 SI1 109.47 5.0 +XCO W4 O38 SI1 109.47 5.0 +XCO W9 O38 SI1 109.47 5.0 +XCO W2 O37 SI1 109.47 5.0 +XCO W5 O39 SI1 109.47 5.0 +XCO W6 O39 SI1 109.47 5.0 +XCO W7 O40 SI1 109.47 5.0 +XCO W8 O40 SI1 109.47 5.0 +XCO CO1 O39 SI1 109.47 5.0 +XCO O37 SI1 O38 109.410 3.00 +XCO O37 SI1 O39 109.410 3.00 +XCO O37 SI1 O40 109.410 3.00 +XCO O38 SI1 O39 109.410 3.00 +XCO O38 SI1 O40 109.410 3.00 +XCO O39 SI1 O40 109.410 3.00 +XCO O29 CO1 O30 88.821 5.928 +XCO O29 CO1 O34 88.821 5.928 +XCO O29 CO1 O36 162.367 9.857 +XCO O29 CO1 O39 96.905 9.536 +XCO O30 CO1 O34 162.367 9.857 +XCO O30 CO1 O36 88.821 5.928 +XCO O30 CO1 O39 96.905 9.536 +XCO O34 CO1 O36 88.821 5.928 +XCO O34 CO1 O39 96.905 9.536 +XCO O36 CO1 O39 96.905 9.536 +XCO O14 W1 O15 89.679 6.998 +XCO O14 W1 O37 89.679 6.998 +XCO O14 W1 O1 89.679 6.998 +XCO O14 W1 O13 168.941 8.321 +XCO O14 W1 O16 89.679 6.998 +XCO O15 W1 O37 89.679 6.998 +XCO O15 W1 O1 89.679 6.998 +XCO O15 W1 O13 89.679 6.998 +XCO O15 W1 O16 168.941 8.321 +XCO O37 W1 O1 168.317 7.426 +XCO O37 W1 O13 89.679 6.998 +XCO O37 W1 O16 89.679 6.998 +XCO O1 W1 O13 89.679 6.998 +XCO O1 W1 O16 89.679 6.998 +XCO O13 W1 O16 89.679 6.998 +XCO O33 W10 O10 89.679 6.998 +XCO O33 W10 O38 89.679 6.998 +XCO O33 W10 O34 168.941 8.321 +XCO O33 W10 O35 89.679 6.998 +XCO O33 W10 O28 89.679 6.998 +XCO O10 W10 O38 168.941 8.321 +XCO O10 W10 O34 89.679 6.998 +XCO O10 W10 O35 89.679 6.998 +XCO O10 W10 O28 89.679 6.998 +XCO O38 W10 O34 89.679 6.998 +XCO O38 W10 O35 89.679 6.998 +XCO O38 W10 O28 89.679 6.998 +XCO O34 W10 O35 89.679 6.998 +XCO O34 W10 O28 89.679 6.998 +XCO O35 W10 O28 168.317 7.426 +XCO O32 W12 O31 89.679 6.998 +XCO O32 W12 O40 89.679 6.998 +XCO O32 W12 O12 89.679 6.998 +XCO O32 W12 O35 89.679 6.998 +XCO O32 W12 O36 168.941 8.321 +XCO O31 W12 O40 89.679 6.998 +XCO O31 W12 O12 89.679 6.998 +XCO O31 W12 O35 168.941 8.321 +XCO O31 W12 O36 89.679 6.998 +XCO O40 W12 O12 168.317 7.426 +XCO O40 W12 O35 89.679 6.998 +XCO O40 W12 O36 89.679 6.998 +XCO O12 W12 O35 89.679 6.998 +XCO O12 W12 O36 89.679 6.998 +XCO O35 W12 O36 89.679 6.998 +XCO O37 W2 O18 89.679 6.998 +XCO O37 W2 O16 89.679 6.998 +XCO O37 W2 O2 168.941 8.321 +XCO O37 W2 O19 89.679 6.998 +XCO O37 W2 O17 89.679 6.998 +XCO O18 W2 O16 89.679 6.998 +XCO O18 W2 O2 89.679 6.998 +XCO O18 W2 O19 89.679 6.998 +XCO O18 W2 O17 168.941 8.321 +XCO O16 W2 O2 89.679 6.998 +XCO O16 W2 O19 168.317 7.426 +XCO O16 W2 O17 89.679 6.998 +XCO O2 W2 O19 89.679 6.998 +XCO O2 W2 O17 89.679 6.998 +XCO O19 W2 O17 89.679 6.998 +XCO O20 W3 O21 89.679 6.998 +XCO O20 W3 O3 89.679 6.998 +XCO O20 W3 O13 168.941 8.321 +XCO O20 W3 O37 89.679 6.998 +XCO O20 W3 O17 89.679 6.998 +XCO O21 W3 O3 89.679 6.998 +XCO O21 W3 O13 89.679 6.998 +XCO O21 W3 O37 89.679 6.998 +XCO O21 W3 O17 168.941 8.321 +XCO O3 W3 O13 89.679 6.998 +XCO O3 W3 O37 168.317 7.426 +XCO O3 W3 O17 89.679 6.998 +XCO O13 W3 O37 89.679 6.998 +XCO O13 W3 O17 89.679 6.998 +XCO O37 W3 O17 89.679 6.998 +XCO O4 W4 O28 89.679 6.998 +XCO O4 W4 O14 89.679 6.998 +XCO O4 W4 O23 89.679 6.998 +XCO O4 W4 O38 168.941 8.321 +XCO O4 W4 O22 89.679 6.998 +XCO O28 W4 O14 168.941 8.321 +XCO O28 W4 O23 89.679 6.998 +XCO O28 W4 O38 89.679 6.998 +XCO O28 W4 O22 89.679 6.998 +XCO O14 W4 O23 89.679 6.998 +XCO O14 W4 O38 89.679 6.998 +XCO O14 W4 O22 89.679 6.998 +XCO O23 W4 O38 89.679 6.998 +XCO O23 W4 O22 168.317 7.426 +XCO O38 W4 O22 89.679 6.998 +XCO O18 W5 O22 89.679 6.998 +XCO O18 W5 O29 168.941 8.321 +XCO O18 W5 O5 89.679 6.998 +XCO O18 W5 O24 89.679 6.998 +XCO O18 W5 O39 89.679 6.998 +XCO O22 W5 O29 89.679 6.998 +XCO O22 W5 O5 89.679 6.998 +XCO O22 W5 O24 168.941 8.321 +XCO O22 W5 O39 89.679 6.998 +XCO O29 W5 O5 89.679 6.998 +XCO O29 W5 O24 89.679 6.998 +XCO O29 W5 O39 89.679 6.998 +XCO O5 W5 O24 89.679 6.998 +XCO O5 W5 O39 168.317 7.426 +XCO O24 W5 O39 89.679 6.998 +XCO O25 W6 O30 89.679 6.998 +XCO O25 W6 O39 89.679 6.998 +XCO O25 W6 O6 89.679 6.998 +XCO O25 W6 O19 89.679 6.998 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89.679 6.998 +XCO O27 W8 O32 89.679 6.998 +XCO O27 W8 O40 89.679 6.998 +XCO O27 W8 O8 89.679 6.998 +XCO O32 W8 O40 89.679 6.998 +XCO O32 W8 O8 89.679 6.998 +XCO O40 W8 O8 168.317 7.426 +XCO O33 W9 O9 89.679 6.998 +XCO O33 W9 O15 168.941 8.321 +XCO O33 W9 O23 89.679 6.998 +XCO O33 W9 O38 89.679 6.998 +XCO O33 W9 O27 89.679 6.998 +XCO O9 W9 O15 89.679 6.998 +XCO O9 W9 O23 89.679 6.998 +XCO O9 W9 O38 168.941 8.321 +XCO O9 W9 O27 89.679 6.998 +XCO O15 W9 O23 89.679 6.998 +XCO O15 W9 O38 89.679 6.998 +XCO O15 W9 O27 89.679 6.998 +XCO O23 W9 O38 89.679 6.998 +XCO O23 W9 O27 168.317 7.426 +XCO O38 W9 O27 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +XCO chir_1 SI1 O37 O38 O39 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XCO acedrg 289 "dictionary generator" +XCO acedrg_database 12 "data source" +XCO rdkit 2019.09.1 "Chemoinformatics tool" +XCO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +XCO servalcat 0.4.62 'optimization tool' diff --git a/x/XCU.cif b/x/XCU.cif new file mode 100644 index 0000000000..cb0726b6e1 --- /dev/null +++ b/x/XCU.cif @@ -0,0 +1,428 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +XCU XCU "Cu-substituted alpha-Keggin" NON-POLYMER 40 40 . + +data_comp_XCU + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XCU W12 W12 W W 11.00 31.630 57.444 26.376 +XCU W13 W13 W W 10.00 29.817 56.909 28.969 +XCU W14 W14 W W 11.00 29.924 59.156 25.553 +XCU W15 W15 W W 10.00 28.129 58.616 28.106 +XCU W16 W16 W W 10.00 29.115 58.891 30.445 +XCU W17 W17 W W 11.00 32.113 59.832 30.800 +XCU W18 W18 W W 11.00 33.575 60.272 28.722 +XCU W19 W19 W W 11.00 32.374 59.843 25.829 +XCU W20 W20 W W 11.00 28.985 61.575 27.368 +XCU W21 W21 W W 11.00 29.962 61.865 29.697 +XCU W22 W22 W W 11.00 31.412 62.294 27.618 +XCU CU1 CU1 CU CU 8.00 33.497 56.946 29.575 +XCU O40 O40 O O -2 32.059 55.931 25.632 +XCU O41 O41 O O -2 30.570 56.564 27.439 +XCU O42 O42 O O -2 29.579 55.199 29.184 +XCU O43 O43 O O -2 30.430 57.549 25.118 +XCU O44 O44 O O -2 28.220 56.886 28.274 +XCU O45 O45 O O -2 29.184 57.153 30.576 +XCU O46 O46 O O -2 32.838 58.221 25.387 +XCU O47 O47 O O -2 31.164 59.896 24.576 +XCU O48 O48 O O -2 28.939 59.113 24.119 +XCU O49 O49 O O -2 28.570 58.498 26.426 +XCU O50 O50 O O -2 26.477 58.372 27.616 +XCU O51 O51 O O -2 27.527 58.829 29.728 +XCU O52 O52 O O -2 28.333 58.885 31.999 +XCU O53 O53 O O -2 30.638 59.040 31.275 +XCU O54 O54 O O -2 32.410 60.192 32.476 +XCU O55 O55 O O -2 33.627 60.615 30.431 +XCU O56 O56 O O -2 35.146 61.009 28.590 +XCU O57 O57 O O -2 33.644 59.922 27.018 +XCU O58 O58 O O -2 33.520 60.396 24.642 +XCU O59 O59 O OP -1 31.146 59.075 26.799 +XCU O60 O60 O O 0 29.720 58.654 28.828 +XCU O61 O61 O OP -1 32.112 59.404 29.108 +XCU O62 O62 O OP -1 30.392 61.018 28.234 +XCU O63 O63 O O -2 29.226 60.715 25.876 +XCU O64 O64 O O -2 27.875 60.307 27.791 +XCU O65 O65 O O -2 29.027 60.629 30.490 +XCU O66 O66 O O -2 31.253 61.341 30.736 +XCU O67 O67 O O -2 32.919 61.840 28.355 +XCU O68 O68 O O -2 32.048 61.513 26.198 +XCU O69 O69 O O -2 29.998 62.861 26.770 +XCU O70 O70 O O -2 27.653 62.395 26.606 +XCU O71 O71 O O -2 28.568 62.439 28.823 +XCU O72 O72 O O -2 29.491 62.956 30.969 +XCU O73 O73 O O -2 30.974 63.142 29.077 +XCU O74 O74 O O -2 32.197 63.755 27.094 +XCU O75 O75 O O -2 32.898 57.069 27.510 +XCU O76 O76 O O -2 31.379 56.621 29.685 +XCU O77 O77 O O -2 32.933 58.326 31.101 +XCU O78 O78 O O -2 34.424 58.773 28.970 +XCU P2 P2 P P 0 30.843 59.540 28.242 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XCU O40 O +XCU O41 O +XCU O42 O +XCU O43 O +XCU O44 O +XCU O45 O +XCU O46 O +XCU O47 O +XCU O48 O +XCU O49 O +XCU O50 O +XCU O51 O +XCU O52 O +XCU O53 O +XCU O54 O +XCU O55 O +XCU O56 O +XCU O57 O +XCU O58 O +XCU O59 O(PO3) +XCU O60 O(PO3) +XCU O61 O(PO3) +XCU O62 O(PO3) +XCU O63 O +XCU O64 O +XCU O65 O +XCU O66 O +XCU O67 O +XCU O68 O +XCU O69 O +XCU O70 O +XCU O71 O +XCU O72 O +XCU O73 O +XCU O74 O +XCU O75 O +XCU O76 O +XCU O77 O +XCU O78 O +XCU P2 P(O)4 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XCU O40 W12 DOUB n 1.74 0.03 1.74 0.03 +XCU O41 W12 SING n 1.74 0.03 1.74 0.03 +XCU O41 W13 SING n 1.74 0.03 1.74 0.03 +XCU O42 W13 DOUB n 1.74 0.03 1.74 0.03 +XCU O43 W12 SING n 1.74 0.03 1.74 0.03 +XCU O43 W14 SING n 1.74 0.03 1.74 0.03 +XCU O44 W13 SING n 1.74 0.03 1.74 0.03 +XCU O44 W15 SING n 1.74 0.03 1.74 0.03 +XCU O45 W13 SING n 1.74 0.03 1.74 0.03 +XCU O45 W16 SING n 1.74 0.03 1.74 0.03 +XCU O46 W12 SING n 1.74 0.03 1.74 0.03 +XCU O46 W19 SING n 1.74 0.03 1.74 0.03 +XCU O47 W14 SING n 1.74 0.03 1.74 0.03 +XCU O47 W19 SING n 1.74 0.03 1.74 0.03 +XCU O48 W14 DOUB n 1.74 0.03 1.74 0.03 +XCU O49 W14 SING n 1.74 0.03 1.74 0.03 +XCU O49 W15 SING n 1.74 0.03 1.74 0.03 +XCU O50 W15 DOUB n 1.74 0.03 1.74 0.03 +XCU O51 W15 SING n 1.74 0.03 1.74 0.03 +XCU O51 W16 SING n 1.74 0.03 1.74 0.03 +XCU O52 W16 DOUB n 1.74 0.03 1.74 0.03 +XCU O53 W16 SING n 1.74 0.03 1.74 0.03 +XCU O53 W17 SING n 1.74 0.03 1.74 0.03 +XCU O54 W17 DOUB n 1.74 0.03 1.74 0.03 +XCU O55 W17 SING n 1.74 0.03 1.74 0.03 +XCU O55 W18 SING n 1.74 0.03 1.74 0.03 +XCU O56 W18 DOUB n 1.74 0.03 1.74 0.03 +XCU O57 W18 SING n 1.74 0.03 1.74 0.03 +XCU O57 W19 SING n 1.74 0.03 1.74 0.03 +XCU O58 W19 DOUB n 1.74 0.03 1.74 0.03 +XCU O59 W12 SING n 1.74 0.03 1.74 0.03 +XCU O59 W14 SING n 1.74 0.03 1.74 0.03 +XCU O59 W19 SING n 1.74 0.03 1.74 0.03 +XCU O60 W13 SING n 1.74 0.03 1.74 0.03 +XCU O60 W15 SING n 1.74 0.03 1.74 0.03 +XCU O60 W16 SING n 1.74 0.03 1.74 0.03 +XCU O61 W17 SING n 1.74 0.03 1.74 0.03 +XCU O61 W18 SING n 1.74 0.03 1.74 0.03 +XCU O62 W20 SING n 1.74 0.03 1.74 0.03 +XCU O62 W21 SING n 1.74 0.03 1.74 0.03 +XCU O62 W22 SING n 1.74 0.03 1.74 0.03 +XCU O63 W14 SING n 1.74 0.03 1.74 0.03 +XCU O63 W20 SING n 1.74 0.03 1.74 0.03 +XCU O64 W15 SING n 1.74 0.03 1.74 0.03 +XCU O64 W20 SING n 1.74 0.03 1.74 0.03 +XCU O65 W16 SING n 1.74 0.03 1.74 0.03 +XCU O65 W21 SING n 1.74 0.03 1.74 0.03 +XCU O66 W17 SING n 1.74 0.03 1.74 0.03 +XCU O66 W21 SING n 1.74 0.03 1.74 0.03 +XCU O67 W18 SING n 1.74 0.03 1.74 0.03 +XCU O67 W22 SING n 1.74 0.03 1.74 0.03 +XCU O68 W19 SING n 1.74 0.03 1.74 0.03 +XCU O68 W22 SING n 1.74 0.03 1.74 0.03 +XCU O69 W20 SING n 1.74 0.03 1.74 0.03 +XCU O69 W22 SING n 1.74 0.03 1.74 0.03 +XCU O70 W20 DOUB n 1.74 0.03 1.74 0.03 +XCU O71 W20 SING n 1.74 0.03 1.74 0.03 +XCU O71 W21 SING n 1.74 0.03 1.74 0.03 +XCU O72 W21 DOUB n 1.74 0.03 1.74 0.03 +XCU O73 W21 SING n 1.74 0.03 1.74 0.03 +XCU O73 W22 SING n 1.74 0.03 1.74 0.03 +XCU O74 W22 DOUB n 1.74 0.03 1.74 0.03 +XCU O75 W12 SING n 1.74 0.03 1.74 0.03 +XCU O75 CU1 SING n 2.08 0.22 2.08 0.22 +XCU O76 W13 SING n 1.74 0.03 1.74 0.03 +XCU O76 CU1 SING n 2.08 0.22 2.08 0.22 +XCU O77 W17 SING n 1.74 0.03 1.74 0.03 +XCU O77 CU1 SING n 2.08 0.22 2.08 0.22 +XCU O78 W18 SING n 1.74 0.03 1.74 0.03 +XCU O78 CU1 SING n 2.08 0.22 2.08 0.22 +XCU O59 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +XCU O60 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +XCU O61 P2 SINGLE n 1.538 0.0200 1.538 0.0200 +XCU O62 P2 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +XCU W12 O59 P2 109.47 5.0 +XCU W13 O60 P2 109.47 5.0 +XCU W14 O59 P2 109.47 5.0 +XCU W15 O60 P2 109.47 5.0 +XCU W16 O60 P2 109.47 5.0 +XCU W19 O59 P2 109.47 5.0 +XCU W17 O61 P2 109.47 5.0 +XCU W18 O61 P2 109.47 5.0 +XCU W20 O62 P2 109.47 5.0 +XCU W21 O62 P2 109.47 5.0 +XCU W22 O62 P2 109.47 5.0 +XCU O59 P2 O60 109.433 3.00 +XCU O59 P2 O61 109.433 3.00 +XCU O59 P2 O62 109.433 3.00 +XCU O60 P2 O61 109.433 3.00 +XCU O60 P2 O62 109.433 3.00 +XCU O61 P2 O62 109.433 3.00 +XCU O76 CU1 O75 77.747 5.0 +XCU O76 CU1 O78 124.25 5.0 +XCU O76 CU1 O77 77.764 5.0 +XCU O75 CU1 O78 77.595 5.0 +XCU O75 CU1 O77 124.874 5.0 +XCU O78 CU1 O77 76.919 5.0 +XCU O43 W12 O40 89.679 6.998 +XCU O43 W12 O46 89.679 6.998 +XCU O43 W12 O41 89.679 6.998 +XCU O43 W12 O75 168.941 8.321 +XCU O43 W12 O59 89.679 6.998 +XCU O40 W12 O46 89.679 6.998 +XCU O40 W12 O41 89.679 6.998 +XCU O40 W12 O75 89.679 6.998 +XCU O40 W12 O59 168.941 8.321 +XCU O46 W12 O41 168.317 7.426 +XCU O46 W12 O75 89.679 6.998 +XCU O46 W12 O59 89.679 6.998 +XCU O41 W12 O75 89.679 6.998 +XCU O41 W12 O59 89.679 6.998 +XCU O75 W12 O59 89.679 6.998 +XCU O41 W13 O42 89.679 6.998 +XCU O41 W13 O44 89.679 6.998 +XCU O41 W13 O76 89.679 6.998 +XCU O41 W13 O60 89.679 6.998 +XCU O41 W13 O45 168.941 8.321 +XCU O42 W13 O44 89.679 6.998 +XCU O42 W13 O76 89.679 6.998 +XCU O42 W13 O60 168.941 8.321 +XCU O42 W13 O45 89.679 6.998 +XCU O44 W13 O76 168.317 7.426 +XCU O44 W13 O60 89.679 6.998 +XCU O44 W13 O45 89.679 6.998 +XCU O76 W13 O60 89.679 6.998 +XCU O76 W13 O45 89.679 6.998 +XCU O60 W13 O45 89.679 6.998 +XCU O43 W14 O47 89.679 6.998 +XCU O43 W14 O48 89.679 6.998 +XCU O43 W14 O49 89.679 6.998 +XCU O43 W14 O59 89.679 6.998 +XCU O43 W14 O63 168.941 8.321 +XCU O47 W14 O48 89.679 6.998 +XCU O47 W14 O49 168.941 8.321 +XCU O47 W14 O59 89.679 6.998 +XCU O47 W14 O63 89.679 6.998 +XCU O48 W14 O49 89.679 6.998 +XCU O48 W14 O59 168.317 7.426 +XCU O48 W14 O63 89.679 6.998 +XCU O49 W14 O59 89.679 6.998 +XCU O49 W14 O63 89.679 6.998 +XCU O59 W14 O63 89.679 6.998 +XCU O44 W15 O50 89.679 6.998 +XCU O44 W15 O49 89.679 6.998 +XCU O44 W15 O51 89.679 6.998 +XCU O44 W15 O60 89.679 6.998 +XCU O44 W15 O64 168.941 8.321 +XCU O50 W15 O49 89.679 6.998 +XCU O50 W15 O51 89.679 6.998 +XCU O50 W15 O60 168.941 8.321 +XCU O50 W15 O64 89.679 6.998 +XCU O49 W15 O51 168.317 7.426 +XCU O49 W15 O60 89.679 6.998 +XCU O49 W15 O64 89.679 6.998 +XCU O51 W15 O60 89.679 6.998 +XCU O51 W15 O64 89.679 6.998 +XCU O60 W15 O64 89.679 6.998 +XCU O51 W16 O60 89.679 6.998 +XCU O51 W16 O65 89.679 6.998 +XCU O51 W16 O45 89.679 6.998 +XCU O51 W16 O52 89.679 6.998 +XCU O51 W16 O53 168.941 8.321 +XCU O60 W16 O65 89.679 6.998 +XCU O60 W16 O45 89.679 6.998 +XCU O60 W16 O52 168.941 8.321 +XCU O60 W16 O53 89.679 6.998 +XCU O65 W16 O45 168.317 7.426 +XCU O65 W16 O52 89.679 6.998 +XCU O65 W16 O53 89.679 6.998 +XCU O45 W16 O52 89.679 6.998 +XCU O45 W16 O53 89.679 6.998 +XCU O52 W16 O53 89.679 6.998 +XCU O55 W17 O61 89.679 6.998 +XCU O55 W17 O53 168.941 8.321 +XCU O55 W17 O66 89.679 6.998 +XCU O55 W17 O54 89.679 6.998 +XCU O55 W17 O77 89.679 6.998 +XCU O61 W17 O53 89.679 6.998 +XCU O61 W17 O66 89.679 6.998 +XCU O61 W17 O54 168.941 8.321 +XCU O61 W17 O77 89.679 6.998 +XCU O53 W17 O66 89.679 6.998 +XCU O53 W17 O54 89.679 6.998 +XCU O53 W17 O77 89.679 6.998 +XCU O66 W17 O54 89.679 6.998 +XCU O66 W17 O77 168.317 7.426 +XCU O54 W17 O77 89.679 6.998 +XCU O55 W18 O56 89.679 6.998 +XCU O55 W18 O57 168.941 8.321 +XCU O55 W18 O61 89.679 6.998 +XCU O55 W18 O67 89.679 6.998 +XCU O55 W18 O78 89.679 6.998 +XCU O56 W18 O57 89.679 6.998 +XCU O56 W18 O61 168.941 8.321 +XCU O56 W18 O67 89.679 6.998 +XCU O56 W18 O78 89.679 6.998 +XCU O57 W18 O61 89.679 6.998 +XCU O57 W18 O67 89.679 6.998 +XCU O57 W18 O78 89.679 6.998 +XCU O61 W18 O67 89.679 6.998 +XCU O61 W18 O78 89.679 6.998 +XCU O67 W18 O78 168.317 7.426 +XCU O47 W19 O46 89.679 6.998 +XCU O47 W19 O58 89.679 6.998 +XCU O47 W19 O59 89.679 6.998 +XCU O47 W19 O57 168.941 8.321 +XCU O47 W19 O68 89.679 6.998 +XCU O46 W19 O58 89.679 6.998 +XCU O46 W19 O59 89.679 6.998 +XCU O46 W19 O57 89.679 6.998 +XCU O46 W19 O68 168.941 8.321 +XCU O58 W19 O59 168.317 7.426 +XCU O58 W19 O57 89.679 6.998 +XCU O58 W19 O68 89.679 6.998 +XCU O59 W19 O57 89.679 6.998 +XCU O59 W19 O68 89.679 6.998 +XCU O57 W19 O68 89.679 6.998 +XCU O62 W20 O63 89.679 6.998 +XCU O62 W20 O64 89.679 6.998 +XCU O62 W20 O71 89.679 6.998 +XCU O62 W20 O69 89.679 6.998 +XCU O62 W20 O70 168.941 8.321 +XCU O63 W20 O64 89.679 6.998 +XCU O63 W20 O71 168.941 8.321 +XCU O63 W20 O69 89.679 6.998 +XCU O63 W20 O70 89.679 6.998 +XCU O64 W20 O71 89.679 6.998 +XCU O64 W20 O69 168.317 7.426 +XCU O64 W20 O70 89.679 6.998 +XCU O71 W20 O69 89.679 6.998 +XCU O71 W20 O70 89.679 6.998 +XCU O69 W20 O70 89.679 6.998 +XCU O62 W21 O65 89.679 6.998 +XCU O62 W21 O71 89.679 6.998 +XCU O62 W21 O73 89.679 6.998 +XCU O62 W21 O66 89.679 6.998 +XCU O62 W21 O72 168.941 8.321 +XCU O65 W21 O71 89.679 6.998 +XCU O65 W21 O73 168.941 8.321 +XCU O65 W21 O66 89.679 6.998 +XCU O65 W21 O72 89.679 6.998 +XCU O71 W21 O73 89.679 6.998 +XCU O71 W21 O66 168.317 7.426 +XCU O71 W21 O72 89.679 6.998 +XCU O73 W21 O66 89.679 6.998 +XCU O73 W21 O72 89.679 6.998 +XCU O66 W21 O72 89.679 6.998 +XCU O62 W22 O67 89.679 6.998 +XCU O62 W22 O68 89.679 6.998 +XCU O62 W22 O69 89.679 6.998 +XCU O62 W22 O73 89.679 6.998 +XCU O62 W22 O74 168.941 8.321 +XCU O67 W22 O68 89.679 6.998 +XCU O67 W22 O69 168.941 8.321 +XCU O67 W22 O73 89.679 6.998 +XCU O67 W22 O74 89.679 6.998 +XCU O68 W22 O69 89.679 6.998 +XCU O68 W22 O73 168.317 7.426 +XCU O68 W22 O74 89.679 6.998 +XCU O69 W22 O73 89.679 6.998 +XCU O69 W22 O74 89.679 6.998 +XCU O73 W22 O74 89.679 6.998 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +XCU chir_1 P2 O59 O61 O62 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XCU acedrg 290 "dictionary generator" +XCU acedrg_database 12 "data source" +XCU rdkit 2019.09.1 "Chemoinformatics tool" +XCU servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +XCU servalcat 0.4.62 'optimization tool' diff --git a/y/YBT.cif b/y/YBT.cif index a4d20d5eb6..939e2ecd29 100644 --- a/y/YBT.cif +++ b/y/YBT.cif @@ -7,52 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YBT YBT 'BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDRO' NON-POLYMER 34 15 . +YBT YBT "BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YTTRIUM" NON-POLYMER 33 14 . data_comp_YBT + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YBT O3 O OH1 0.000 0.000 0.000 0.000 -YBT HO3 H H 0.000 0.021 0.964 0.070 -YBT C4 C CH2 0.000 -1.262 -0.485 0.473 -YBT H41 H H 0.000 -1.823 -0.864 -0.384 -YBT H42 H H 0.000 -1.802 0.352 0.920 -YBT C1 C CT 0.000 -1.096 -1.612 1.522 -YBT C2 C CH2 0.000 -0.481 -2.852 0.897 -YBT H21 H H 0.000 0.423 -2.562 0.358 -YBT H22 H H 0.000 -1.198 -3.284 0.196 -YBT O1 O O 0.000 -0.141 -3.849 1.931 -YBT HO1 H H 0.000 0.319 -4.734 1.638 -YBT C3 C CH2 0.000 -2.569 -1.996 1.917 -YBT H31 H H 0.000 -3.082 -2.421 1.052 -YBT H32 H H 0.000 -3.102 -1.105 2.255 -YBT O2 O O 0.000 -2.532 -2.975 2.988 -YBT HO2 H H 0.000 -3.415 -3.476 3.215 -YBT N1 N NT 0.000 -0.345 -1.231 2.861 -YBT Y1 Y Y 0.000 -0.602 -3.511 4.254 -YBT C7 C CH2 0.000 1.163 -1.012 2.681 -YBT H71 H H 0.000 1.328 0.038 2.430 -YBT H72 H H 0.000 1.502 -1.640 1.854 -YBT C8 C CH2 0.000 1.941 -1.362 3.936 -YBT H81 H H 0.000 1.651 -0.697 4.752 -YBT H82 H H 0.000 3.013 -1.263 3.751 -YBT O5 O O 0.000 1.635 -2.734 4.296 -YBT HO5 H H 0.000 2.402 -3.380 4.573 -YBT C5 C CH2 0.000 -0.912 -0.035 3.626 -YBT H51 H H 0.000 -1.502 0.553 2.919 -YBT H52 H H 0.000 -0.065 0.560 3.974 -YBT C6 C CH2 0.000 -1.770 -0.420 4.795 -YBT H61 H H 0.000 -2.771 -0.671 4.437 -YBT H62 H H 0.000 -1.833 0.424 5.486 -YBT O4 O O 0.000 -1.192 -1.575 5.486 -YBT HO4 H H 0.000 -1.041 -1.546 6.515 +YBT Y1 Y1 Y Y 0.00 40.265 39.559 6.688 +YBT O1 O1 O OH1 0 41.124 40.758 5.345 +YBT O2 O2 O OH1 0 39.150 38.501 5.107 +YBT O3 O3 O OH1 0 38.232 43.057 3.317 +YBT O4 O4 O OH1 0 38.072 39.614 8.054 +YBT O5 O5 O OH1 0 40.735 41.817 7.665 +YBT N1 N1 N N30 0 38.384 41.323 5.842 +YBT C1 C1 C CT 0 38.825 40.895 4.436 +YBT C2 C2 C CH2 0 40.352 41.077 4.200 +YBT C3 C3 C CH2 0 38.595 39.385 4.130 +YBT C4 C4 C CH2 0 38.097 41.639 3.280 +YBT C5 C5 C CH2 0 36.993 40.982 6.291 +YBT C6 C6 C CH2 0 36.899 39.835 7.287 +YBT C7 C7 C CH2 0 38.839 42.658 6.351 +YBT C8 C8 C CH2 0 39.561 42.615 7.688 +YBT HO1 HO1 H H 0 41.928 40.595 5.135 +YBT HO2 HO2 H H 0 38.527 38.146 5.550 +YBT HO3 HO3 H H 0 37.814 43.390 2.662 +YBT HO4 HO4 H H 0 38.108 40.162 8.694 +YBT HO5 HO5 H H 0 41.349 42.214 7.235 +YBT H21 H21 H H 0 40.653 40.518 3.447 +YBT H22 H22 H H 0 40.538 42.013 3.956 +YBT H31 H31 H H 0 37.626 39.212 4.076 +YBT H32 H32 H H 0 38.974 39.155 3.249 +YBT H41 H41 H H 0 38.443 41.319 2.413 +YBT H42 H42 H H 0 37.137 41.420 3.311 +YBT H51 H51 H H 0 36.445 40.753 5.514 +YBT H52 H52 H H 0 36.577 41.767 6.705 +YBT H61 H61 H H 0 36.155 40.012 7.900 +YBT H62 H62 H H 0 36.685 39.012 6.799 +YBT H71 H71 H H 0 38.068 43.257 6.441 +YBT H72 H72 H H 0 39.437 43.075 5.703 +YBT H81 H81 H H 0 39.805 43.528 7.946 +YBT H82 H82 H H 0 38.952 42.269 8.372 loop_ _chem_comp_tree.comp_id @@ -60,91 +62,130 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -YBT O3 n/a C4 START -YBT HO3 O3 . . -YBT C4 O3 C1 . -YBT H41 C4 . . -YBT H42 C4 . . -YBT C1 C4 N1 . -YBT C2 C1 O1 . -YBT H21 C2 . . -YBT H22 C2 . . -YBT O1 C2 HO1 . -YBT HO1 O1 . . -YBT C3 C1 O2 . -YBT H31 C3 . . -YBT H32 C3 . . -YBT O2 C3 HO2 . -YBT HO2 O2 . . -YBT N1 C1 C5 . -YBT Y1 N1 . . -YBT C7 N1 C8 . -YBT H71 C7 . . -YBT H72 C7 . . -YBT C8 C7 O5 . -YBT H81 C8 . . -YBT H82 C8 . . -YBT O5 C8 HO5 . -YBT HO5 O5 . . -YBT C5 N1 C6 . -YBT H51 C5 . . -YBT H52 C5 . . -YBT C6 C5 O4 . -YBT H61 C6 . . -YBT H62 C6 . . -YBT O4 C6 HO4 . -YBT HO4 O4 . END -YBT Y1 O1 . ADD -YBT Y1 O2 . ADD -YBT Y1 O4 . ADD -YBT Y1 O5 . ADD +YBT O3 n/a C4 START +YBT HO3 O3 . . +YBT C4 O3 C1 . +YBT H41 C4 . . +YBT H42 C4 . . +YBT C1 C4 N1 . +YBT C2 C1 O1 . +YBT H21 C2 . . +YBT H22 C2 . . +YBT O1 C2 HO1 . +YBT HO1 O1 . . +YBT C3 C1 O2 . +YBT H31 C3 . . +YBT H32 C3 . . +YBT O2 C3 HO2 . +YBT HO2 O2 . . +YBT N1 C1 C5 . +YBT Y1 N1 . . +YBT C7 N1 C8 . +YBT H71 C7 . . +YBT H72 C7 . . +YBT C8 C7 O5 . +YBT H81 C8 . . +YBT H82 C8 . . +YBT O5 C8 HO5 . +YBT HO5 O5 . . +YBT C5 N1 C6 . +YBT H51 C5 . . +YBT H52 C5 . . +YBT C6 C5 O4 . +YBT H61 C6 . . +YBT H62 C6 . . +YBT O4 C6 HO4 . +YBT HO4 O4 . END +YBT Y1 O1 . ADD +YBT Y1 O2 . ADD +YBT Y1 O4 . ADD +YBT Y1 O5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YBT O1 O(CCHH)(H) +YBT O2 O(CCHH)(H) +YBT O3 O(CCHH)(H) +YBT O4 O(CCHH)(H) +YBT O5 O(CCHH)(H) +YBT N1 N(CCHH)2(CC3) +YBT C1 C(CHHO)3(NCC) +YBT C2 C(CCCN)(OH)(H)2 +YBT C3 C(CCCN)(OH)(H)2 +YBT C4 C(CCCN)(OH)(H)2 +YBT C5 C(CHHO)(NCC)(H)2 +YBT C6 C(CHHN)(OH)(H)2 +YBT C7 C(CHHO)(NCC)(H)2 +YBT C8 C(CHHN)(OH)(H)2 +YBT HO1 H(OC) +YBT HO2 H(OC) +YBT HO3 H(OC) +YBT HO4 H(OC) +YBT HO5 H(OC) +YBT H21 H(CCHO) +YBT H22 H(CCHO) +YBT H31 H(CCHO) +YBT H32 H(CCHO) +YBT H41 H(CCHO) +YBT H42 H(CCHO) +YBT H51 H(CCHN) +YBT H52 H(CCHN) +YBT H61 H(CCHO) +YBT H62 H(CCHO) +YBT H71 H(CCHN) +YBT H72 H(CCHN) +YBT H81 H(CCHO) +YBT H82 H(CCHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YBT Y1 O1 single 2.315 0.020 2.315 0.020 -YBT Y1 O2 single 2.315 0.020 2.315 0.020 -YBT Y1 O4 single 2.315 0.020 2.315 0.020 -YBT Y1 O5 single 2.315 0.020 2.315 0.020 -YBT Y1 N1 single 2.485 0.020 2.485 0.020 -YBT O1 C2 single 1.420 0.020 1.420 0.020 -YBT HO1 O1 single 0.970 0.012 0.839 0.014 -YBT O2 C3 single 1.420 0.020 1.420 0.020 -YBT HO2 O2 single 0.970 0.012 0.839 0.014 -YBT C4 O3 single 1.432 0.020 1.432 0.020 -YBT HO3 O3 single 0.970 0.012 0.839 0.014 -YBT O4 C6 single 1.420 0.020 1.420 0.020 -YBT HO4 O4 single 0.970 0.012 0.839 0.014 -YBT O5 C8 single 1.420 0.020 1.420 0.020 -YBT HO5 O5 single 0.970 0.012 0.839 0.014 -YBT N1 C1 single 1.472 0.020 1.472 0.020 -YBT C5 N1 single 1.469 0.020 1.469 0.020 -YBT C7 N1 single 1.469 0.020 1.469 0.020 -YBT C2 C1 single 1.524 0.020 1.524 0.020 -YBT C3 C1 single 1.524 0.020 1.524 0.020 -YBT C1 C4 single 1.524 0.020 1.524 0.020 -YBT H21 C2 single 1.089 0.010 0.989 0.005 -YBT H22 C2 single 1.089 0.010 0.989 0.005 -YBT H31 C3 single 1.089 0.010 0.989 0.005 -YBT H32 C3 single 1.089 0.010 0.989 0.005 -YBT H41 C4 single 1.089 0.010 0.989 0.005 -YBT H42 C4 single 1.089 0.010 0.989 0.005 -YBT C6 C5 single 1.524 0.020 1.524 0.020 -YBT H51 C5 single 1.089 0.010 0.989 0.005 -YBT H52 C5 single 1.089 0.010 0.989 0.005 -YBT H61 C6 single 1.089 0.010 0.989 0.005 -YBT H62 C6 single 1.089 0.010 0.989 0.005 -YBT C8 C7 single 1.524 0.020 1.524 0.020 -YBT H71 C7 single 1.089 0.010 0.989 0.005 -YBT H72 C7 single 1.089 0.010 0.989 0.005 -YBT H81 C8 single 1.089 0.010 0.989 0.005 -YBT H82 C8 single 1.089 0.010 0.989 0.005 +YBT Y1 O1 SING n 2.56 0.2 2.56 0.2 +YBT Y1 O2 SING n 2.56 0.2 2.56 0.2 +YBT Y1 O4 SING n 2.56 0.2 2.56 0.2 +YBT Y1 O5 SING n 2.56 0.2 2.56 0.2 +YBT Y1 N1 SING n 2.61 0.2 2.61 0.2 +YBT O1 C2 SINGLE n 1.419 0.0200 1.419 0.0200 +YBT O2 C3 SINGLE n 1.419 0.0200 1.419 0.0200 +YBT O3 C4 SINGLE n 1.419 0.0200 1.419 0.0200 +YBT O4 C6 SINGLE n 1.418 0.0127 1.418 0.0127 +YBT O5 C8 SINGLE n 1.418 0.0127 1.418 0.0127 +YBT N1 C1 SINGLE n 1.499 0.0100 1.499 0.0100 +YBT N1 C5 SINGLE n 1.477 0.0100 1.477 0.0100 +YBT N1 C7 SINGLE n 1.477 0.0100 1.477 0.0100 +YBT C1 C2 SINGLE n 1.536 0.0100 1.536 0.0100 +YBT C1 C3 SINGLE n 1.536 0.0100 1.536 0.0100 +YBT C1 C4 SINGLE n 1.536 0.0100 1.536 0.0100 +YBT C5 C6 SINGLE n 1.508 0.0200 1.508 0.0200 +YBT C7 C8 SINGLE n 1.508 0.0200 1.508 0.0200 +YBT O1 HO1 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT O2 HO2 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT O3 HO3 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT O4 HO4 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT O5 HO5 SINGLE n 0.972 0.0180 0.846 0.0200 +YBT C2 H21 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C2 H22 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C3 H31 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C3 H32 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C4 H41 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C4 H42 SINGLE n 1.092 0.0100 0.985 0.0100 +YBT C5 H51 SINGLE n 1.092 0.0100 0.980 0.0176 +YBT C5 H52 SINGLE n 1.092 0.0100 0.980 0.0176 +YBT C6 H61 SINGLE n 1.092 0.0100 0.980 0.0132 +YBT C6 H62 SINGLE n 1.092 0.0100 0.980 0.0132 +YBT C7 H71 SINGLE n 1.092 0.0100 0.980 0.0176 +YBT C7 H72 SINGLE n 1.092 0.0100 0.980 0.0176 +YBT C8 H81 SINGLE n 1.092 0.0100 0.980 0.0132 +YBT C8 H82 SINGLE n 1.092 0.0100 0.980 0.0132 loop_ _chem_comp_angle.comp_id @@ -153,83 +194,70 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YBT HO3 O3 C4 109.470 3.000 -YBT O3 C4 H41 109.470 3.000 -YBT O3 C4 H42 109.470 3.000 -YBT O3 C4 C1 109.470 3.000 -YBT H41 C4 H42 107.900 3.000 -YBT H41 C4 C1 109.470 3.000 -YBT H42 C4 C1 109.470 3.000 -YBT C4 C1 C2 111.000 3.000 -YBT C4 C1 C3 111.000 3.000 -YBT C4 C1 N1 109.500 3.000 -YBT C2 C1 C3 111.000 3.000 -YBT C2 C1 N1 109.500 3.000 -YBT C3 C1 N1 109.500 3.000 -YBT C1 C2 H21 109.470 3.000 -YBT C1 C2 H22 109.470 3.000 -YBT C1 C2 O1 109.500 3.000 -YBT H21 C2 H22 107.900 3.000 -YBT H21 C2 O1 109.470 3.000 -YBT H22 C2 O1 109.470 3.000 -YBT C2 O1 HO1 120.000 3.000 -YBT C2 O1 Y1 120.000 3.000 -YBT HO1 O1 Y1 120.000 3.000 -YBT C1 C3 H31 109.470 3.000 -YBT C1 C3 H32 109.470 3.000 -YBT C1 C3 O2 109.500 3.000 -YBT H31 C3 H32 107.900 3.000 -YBT H31 C3 O2 109.470 3.000 -YBT H32 C3 O2 109.470 3.000 -YBT C3 O2 HO2 120.000 3.000 -YBT C3 O2 Y1 120.000 3.000 -YBT HO2 O2 Y1 120.000 3.000 -YBT C1 N1 Y1 109.500 3.000 -YBT C1 N1 C7 109.500 3.000 -YBT C1 N1 C5 109.500 3.000 -YBT Y1 N1 C7 109.500 3.000 -YBT Y1 N1 C5 109.500 3.000 -YBT C7 N1 C5 109.470 3.000 -YBT N1 Y1 O1 66.286 3.000 -YBT N1 Y1 O2 144.000 3.000 -YBT N1 Y1 O4 66.400 3.000 -YBT N1 Y1 O5 72.000 3.000 -YBT O1 Y1 O2 70.749 3.000 -YBT O1 Y1 O4 131.952 3.000 -YBT O2 Y1 O4 83.692 3.000 -YBT O1 Y1 O5 83.191 3.000 -YBT O2 Y1 O5 72.000 3.000 -YBT O4 Y1 O5 87.593 3.000 -YBT N1 C7 H71 109.470 3.000 -YBT N1 C7 H72 109.470 3.000 -YBT N1 C7 C8 109.470 3.000 -YBT H71 C7 H72 107.900 3.000 -YBT H71 C7 C8 109.470 3.000 -YBT H72 C7 C8 109.470 3.000 -YBT C7 C8 H81 109.470 3.000 -YBT C7 C8 H82 109.470 3.000 -YBT C7 C8 O5 109.470 3.000 -YBT H81 C8 H82 107.900 3.000 -YBT H81 C8 O5 109.470 3.000 -YBT H82 C8 O5 109.470 3.000 -YBT C8 O5 HO5 120.000 3.000 -YBT C8 O5 Y1 120.000 3.000 -YBT HO5 O5 Y1 120.000 3.000 -YBT N1 C5 H51 109.470 3.000 -YBT N1 C5 H52 109.470 3.000 -YBT N1 C5 C6 109.470 3.000 -YBT H51 C5 H52 107.900 3.000 -YBT H51 C5 C6 109.470 3.000 -YBT H52 C5 C6 109.470 3.000 -YBT C5 C6 H61 109.470 3.000 -YBT C5 C6 H62 109.470 3.000 -YBT C5 C6 O4 109.470 3.000 -YBT H61 C6 H62 107.900 3.000 -YBT H61 C6 O4 109.470 3.000 -YBT H62 C6 O4 109.470 3.000 -YBT C6 O4 HO4 120.000 3.000 -YBT C6 O4 Y1 120.000 3.000 -YBT HO4 O4 Y1 120.000 3.000 +YBT Y1 O1 C2 109.47 5.0 +YBT Y1 O1 HO1 109.47 5.0 +YBT Y1 O2 C3 109.47 5.0 +YBT Y1 O2 HO2 109.47 5.0 +YBT Y1 O4 C6 109.47 5.0 +YBT Y1 O4 HO4 109.47 5.0 +YBT Y1 O5 C8 109.47 5.0 +YBT Y1 O5 HO5 109.47 5.0 +YBT C2 O1 HO1 108.970 3.00 +YBT C3 O2 HO2 108.970 3.00 +YBT C4 O3 HO3 108.970 3.00 +YBT C6 O4 HO4 108.837 3.00 +YBT C8 O5 HO5 108.837 3.00 +YBT C1 N1 C5 114.697 1.50 +YBT C1 N1 C7 114.697 1.50 +YBT C5 N1 C7 112.624 3.00 +YBT N1 C1 C2 110.390 3.00 +YBT N1 C1 C3 110.390 3.00 +YBT N1 C1 C4 110.390 3.00 +YBT C2 C1 C3 108.480 3.00 +YBT C2 C1 C4 108.480 3.00 +YBT C3 C1 C4 108.480 3.00 +YBT O1 C2 C1 112.513 1.50 +YBT O1 C2 H21 109.273 1.50 +YBT O1 C2 H22 109.273 1.50 +YBT C1 C2 H21 109.081 1.50 +YBT C1 C2 H22 109.081 1.50 +YBT H21 C2 H22 108.115 1.50 +YBT O2 C3 C1 112.513 1.50 +YBT O2 C3 H31 109.273 1.50 +YBT O2 C3 H32 109.273 1.50 +YBT C1 C3 H31 109.081 1.50 +YBT C1 C3 H32 109.081 1.50 +YBT H31 C3 H32 108.115 1.50 +YBT O3 C4 C1 112.513 1.50 +YBT O3 C4 H41 109.273 1.50 +YBT O3 C4 H42 109.273 1.50 +YBT C1 C4 H41 109.081 1.50 +YBT C1 C4 H42 109.081 1.50 +YBT H41 C4 H42 108.115 1.50 +YBT N1 C5 C6 113.295 1.50 +YBT N1 C5 H51 108.928 1.50 +YBT N1 C5 H52 108.928 1.50 +YBT C6 C5 H51 108.955 1.50 +YBT C6 C5 H52 108.955 1.50 +YBT H51 C5 H52 107.982 1.50 +YBT O4 C6 C5 110.758 3.00 +YBT O4 C6 H61 109.382 1.50 +YBT O4 C6 H62 109.382 1.50 +YBT C5 C6 H61 109.482 1.50 +YBT C5 C6 H62 109.482 1.50 +YBT H61 C6 H62 108.068 1.50 +YBT N1 C7 C8 113.295 1.50 +YBT N1 C7 H71 108.928 1.50 +YBT N1 C7 H72 108.928 1.50 +YBT C8 C7 H71 108.955 1.50 +YBT C8 C7 H72 108.955 1.50 +YBT H71 C7 H72 107.982 1.50 +YBT O5 C8 C7 110.758 3.00 +YBT O5 C8 H81 109.382 1.50 +YBT O5 C8 H82 109.382 1.50 +YBT C7 C8 H81 109.482 1.50 +YBT C7 C8 H82 109.482 1.50 +YBT H81 C8 H82 108.068 1.50 loop_ _chem_comp_tor.comp_id @@ -241,24 +269,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YBT var_1 HO3 O3 C4 C1 -128.943 20.000 1 -YBT var_2 O3 C4 C1 N1 61.975 20.000 1 -YBT var_3 C4 C1 C2 O1 180.000 20.000 1 -YBT var_4 C1 C2 O1 Y1 0.000 20.000 1 -YBT var_5 C4 C1 C3 O2 -175.180 20.000 1 -YBT var_6 C1 C3 O2 Y1 12.938 20.000 1 -YBT var_7 C4 C1 N1 C5 60.000 20.000 1 -YBT var_8 C7 N1 Y1 O5 0.000 20.000 1 -YBT var_9 N1 Y1 O1 C2 -25.112 20.000 1 -YBT var_10 C3 O2 Y1 N1 180.000 20.000 1 -YBT var_11 N1 Y1 O4 C6 31.516 20.000 1 -YBT var_12 C8 O5 Y1 N1 0.000 20.000 1 -YBT var_13 C1 N1 C7 C8 -150.000 20.000 1 -YBT var_14 N1 C7 C8 O5 60.000 20.000 3 -YBT var_15 C7 C8 O5 Y1 -30.000 20.000 1 -YBT var_16 C1 N1 C5 C6 90.000 20.000 1 -YBT var_17 N1 C5 C6 O4 30.000 20.000 3 -YBT var_18 C5 C6 O4 Y1 -60.000 20.000 1 +YBT sp3_sp3_1 C1 C2 O1 HO1 180.000 10.0 3 +YBT sp3_sp3_61 N1 C5 C6 O4 180.000 10.0 3 +YBT sp3_sp3_70 N1 C7 C8 O5 180.000 10.0 3 +YBT sp3_sp3_4 C1 C3 O2 HO2 180.000 10.0 3 +YBT sp3_sp3_7 C1 C4 O3 HO3 180.000 10.0 3 +YBT sp3_sp3_10 C5 C6 O4 HO4 180.000 10.0 3 +YBT sp3_sp3_13 C7 C8 O5 HO5 180.000 10.0 3 +YBT sp3_sp3_22 C6 C5 N1 C1 180.000 10.0 3 +YBT sp3_sp3_29 C8 C7 N1 C1 -60.000 10.0 3 +YBT sp3_sp3_19 C2 C1 N1 C5 180.000 10.0 3 +YBT sp3_sp3_34 N1 C1 C2 O1 180.000 10.0 3 +YBT sp3_sp3_46 N1 C1 C3 O2 60.000 10.0 3 +YBT sp3_sp3_52 N1 C1 C4 O3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -268,11 +291,22 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -YBT chir_01 N1 Y1 C1 C5 negativ . . . . . -YBT chir_02 C1 N1 C2 C3 negativ . . . . . -YBT chir_03 Y1 . . N1 cross5 O5 O2 . . . +YBT chir_1 N1 C1 C5 C7 both +YBT chir_2 C1 N1 C2 C3 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YBT acedrg 290 "dictionary generator" +YBT acedrg_database 12 "data source" +YBT rdkit 2019.09.1 "Chemoinformatics tool" +YBT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +YBT servalcat 0.4.62 'optimization tool' diff --git a/y/YJT.cif b/y/YJT.cif new file mode 100644 index 0000000000..6ef5fa1922 --- /dev/null +++ b/y/YJT.cif @@ -0,0 +1,323 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +YJT YJT . NON-POLYMER 35 23 . + +data_comp_YJT + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +YJT RU1 RU1 RU RU 3.00 -25.103 1.077 6.081 +YJT RU2 RU2 RU RU 3.00 -24.677 -0.492 7.830 +YJT C2 C2 C CR6 0 -26.847 2.973 6.357 +YJT C4 C4 C CR16 0 -27.181 5.292 5.780 +YJT O4 O4 O O -1 -22.758 0.029 8.024 +YJT C5 C5 C CR6 0 -28.295 4.924 5.081 +YJT C6 C6 C CR16 0 -28.720 3.629 4.988 +YJT N2 N2 N N -1 -25.159 0.697 8.838 +YJT C3 C3 C CR16 0 -26.447 4.314 6.421 +YJT O3 O3 O O -1 -23.635 2.429 6.307 +YJT C1 C1 C CH2 0 -26.124 1.752 8.456 +YJT O1 O1 O OC -1 -26.498 -0.291 5.567 +YJT F1 F1 F F 0 -29.015 5.891 4.450 +YJT F2 F2 F F 0 -23.965 -0.614 14.039 +YJT O2 O2 O OC -1 -26.544 -1.167 7.616 +YJT N1 N1 N N -1 -26.120 1.971 6.993 +YJT C7 C7 C CR16 0 -27.993 2.644 5.628 +YJT C14 C14 C C 0 -27.002 -1.095 6.426 +YJT C11 C11 C CR6 0 -24.259 -0.286 12.751 +YJT C8 C8 C CR6 0 -24.855 0.376 10.156 +YJT C10 C10 C CR16 0 -23.691 0.836 12.219 +YJT C9 C9 C CR16 0 -23.985 1.172 10.912 +YJT C12 C12 C CR16 0 -25.108 -1.093 12.050 +YJT C13 C13 C CR16 0 -25.410 -0.764 10.743 +YJT O7 O7 O O 0 -27.986 -1.837 6.088 +YJT H1 H1 H H 0 -26.918 6.194 5.822 +YJT H2 H2 H H 0 -22.682 0.860 8.250 +YJT H3 H3 H H 0 -29.493 3.412 4.498 +YJT H4 H4 H H 0 -25.678 4.549 6.907 +YJT H5 H5 H H 0 -23.799 3.003 6.933 +YJT H6 H6 H H 0 -27.025 1.490 8.744 +YJT H7 H7 H H 0 -25.889 2.589 8.911 +YJT H8 H8 H H 0 -28.271 1.748 5.574 +YJT H9 H9 H H 0 -23.109 1.369 12.731 +YJT H10 H10 H H 0 -23.604 1.941 10.529 +YJT H11 H11 H H 0 -25.482 -1.859 12.450 +YJT H12 H12 H H 0 -25.993 -1.309 10.246 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YJT C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YJT C4 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YJT O4 O(H) +YJT C5 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +YJT C6 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YJT N2 N(C[6a]C[6a]2)(CHHN) +YJT C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +YJT O3 O(H) +YJT C1 C(NC[6a])2(H)2 +YJT O1 O(COO) +YJT F1 F(C[6a]C[6a]2) +YJT F2 F(C[6a]C[6a]2) +YJT O2 O(COO) +YJT N1 N(C[6a]C[6a]2)(CHHN) +YJT C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +YJT C14 C(O)3 +YJT C11 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +YJT C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YJT C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YJT C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +YJT C12 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YJT C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +YJT O7 O(COO) +YJT H1 H(C[6a]C[6a]2) +YJT H2 H(O) +YJT H3 H(C[6a]C[6a]2) +YJT H4 H(C[6a]C[6a]2) +YJT H5 H(O) +YJT H6 H(CHNN) +YJT H7 H(CHNN) +YJT H8 H(C[6a]C[6a]2) +YJT H9 H(C[6a]C[6a]2) +YJT H10 H(C[6a]C[6a]2) +YJT H11 H(C[6a]C[6a]2) +YJT H12 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +YJT O3 RU1 SING n 1.99 0.05 1.99 0.05 +YJT RU1 O1 SING n 1.99 0.05 1.99 0.05 +YJT RU1 N1 SING n 1.6 0.05 1.6 0.05 +YJT O4 RU2 SING n 1.99 0.05 1.99 0.05 +YJT RU2 O2 SING n 1.99 0.05 1.99 0.05 +YJT RU2 N2 SING n 1.6 0.05 1.6 0.05 +YJT C6 C7 DOUBLE y 1.381 0.0104 1.381 0.0104 +YJT C5 C6 SINGLE y 1.366 0.0127 1.366 0.0127 +YJT C5 F1 SINGLE n 1.361 0.0124 1.361 0.0124 +YJT C2 C7 SINGLE y 1.396 0.0192 1.396 0.0192 +YJT C4 C5 DOUBLE y 1.366 0.0127 1.366 0.0127 +YJT O1 C14 SINGLE n 1.277 0.0200 1.277 0.0200 +YJT C2 N1 SINGLE n 1.383 0.0200 1.383 0.0200 +YJT C2 C3 DOUBLE y 1.396 0.0192 1.396 0.0192 +YJT C14 O7 DOUBLE n 1.277 0.0200 1.277 0.0200 +YJT O2 C14 SINGLE n 1.277 0.0200 1.277 0.0200 +YJT C4 C3 SINGLE y 1.381 0.0104 1.381 0.0104 +YJT C1 N1 SINGLE n 1.473 0.0185 1.473 0.0185 +YJT N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +YJT N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +YJT C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +YJT C8 C13 SINGLE y 1.396 0.0192 1.396 0.0192 +YJT C10 C9 SINGLE y 1.381 0.0104 1.381 0.0104 +YJT C12 C13 DOUBLE y 1.381 0.0104 1.381 0.0104 +YJT C11 C10 DOUBLE y 1.366 0.0127 1.366 0.0127 +YJT C11 C12 SINGLE y 1.366 0.0127 1.366 0.0127 +YJT F2 C11 SINGLE n 1.361 0.0124 1.361 0.0124 +YJT C4 H1 SINGLE n 1.085 0.0150 0.941 0.0125 +YJT O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +YJT C6 H3 SINGLE n 1.085 0.0150 0.941 0.0125 +YJT C3 H4 SINGLE n 1.085 0.0150 0.940 0.0138 +YJT O3 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +YJT C1 H6 SINGLE n 1.092 0.0100 0.981 0.0173 +YJT C1 H7 SINGLE n 1.092 0.0100 0.981 0.0173 +YJT C7 H8 SINGLE n 1.085 0.0150 0.940 0.0138 +YJT C10 H9 SINGLE n 1.085 0.0150 0.941 0.0125 +YJT C9 H10 SINGLE n 1.085 0.0150 0.940 0.0138 +YJT C12 H11 SINGLE n 1.085 0.0150 0.941 0.0125 +YJT C13 H12 SINGLE n 1.085 0.0150 0.940 0.0138 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +YJT RU1 O3 H5 109.47 5.0 +YJT RU1 O1 C14 109.47 5.0 +YJT RU2 O4 H2 109.47 5.0 +YJT RU2 O2 C14 109.47 5.0 +YJT C7 C2 N1 120.443 3.00 +YJT C7 C2 C3 119.113 1.62 +YJT N1 C2 C3 120.443 3.00 +YJT C5 C4 C3 118.715 1.50 +YJT C5 C4 H1 120.679 1.50 +YJT C3 C4 H1 120.607 1.50 +YJT C6 C5 F1 118.496 1.50 +YJT C6 C5 C4 123.007 1.50 +YJT F1 C5 C4 118.496 1.50 +YJT C7 C6 C5 118.715 1.50 +YJT C7 C6 H3 120.607 1.50 +YJT C5 C6 H3 120.679 1.50 +YJT C1 N2 C8 121.881 3.00 +YJT C2 C3 C4 120.225 1.50 +YJT C2 C3 H4 119.814 1.50 +YJT C4 C3 H4 119.961 1.50 +YJT N1 C1 N2 111.808 3.00 +YJT N1 C1 H6 109.454 1.50 +YJT N1 C1 H7 109.454 1.50 +YJT N2 C1 H6 109.454 1.50 +YJT N2 C1 H7 109.454 1.50 +YJT H6 C1 H7 108.281 2.24 +YJT C2 N1 C1 121.881 3.00 +YJT C6 C7 C2 120.225 1.50 +YJT C6 C7 H8 119.961 1.50 +YJT C2 C7 H8 119.814 1.50 +YJT O1 C14 O7 120.000 2.46 +YJT O1 C14 O2 120.000 2.46 +YJT O7 C14 O2 120.000 2.46 +YJT C10 C11 C12 123.007 1.50 +YJT C10 C11 F2 118.496 1.50 +YJT C12 C11 F2 118.496 1.50 +YJT N2 C8 C9 120.443 3.00 +YJT N2 C8 C13 120.443 3.00 +YJT C9 C8 C13 119.113 1.62 +YJT C9 C10 C11 118.715 1.50 +YJT C9 C10 H9 120.607 1.50 +YJT C11 C10 H9 120.679 1.50 +YJT C8 C9 C10 120.225 1.50 +YJT C8 C9 H10 119.814 1.50 +YJT C10 C9 H10 119.961 1.50 +YJT C13 C12 C11 118.715 1.50 +YJT C13 C12 H11 120.607 1.50 +YJT C11 C12 H11 120.679 1.50 +YJT C8 C13 C12 120.225 1.50 +YJT C8 C13 H12 119.814 1.50 +YJT C12 C13 H12 119.961 1.50 +YJT O3 RU1 O1 180.0 5.0 +YJT O3 RU1 N1 90.0 5.0 +YJT O1 RU1 N1 90.0 5.0 +YJT O4 RU2 O2 180.0 5.0 +YJT O4 RU2 N2 90.0 5.0 +YJT O2 RU2 N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +YJT sp2_sp2_41 C7 C2 N1 C1 180.000 5.0 2 +YJT const_21 C3 C2 C7 C6 0.000 0.0 1 +YJT const_24 N1 C2 C7 H8 0.000 0.0 1 +YJT const_43 C7 C2 C3 C4 0.000 0.0 1 +YJT const_46 N1 C2 C3 H4 0.000 0.0 1 +YJT const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +YJT const_sp2_sp2_4 H9 C10 C11 F2 0.000 0.0 1 +YJT const_49 C10 C11 C12 C13 0.000 0.0 1 +YJT const_52 F2 C11 C12 H11 0.000 0.0 1 +YJT const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 +YJT const_12 N2 C8 C9 H10 0.000 0.0 1 +YJT const_13 C12 C13 C8 C9 0.000 0.0 1 +YJT const_16 H12 C13 C8 N2 0.000 0.0 1 +YJT const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +YJT const_sp2_sp2_8 H9 C10 C9 H10 0.000 0.0 1 +YJT const_33 C3 C4 C5 C6 0.000 0.0 1 +YJT const_36 H1 C4 C5 F1 0.000 0.0 1 +YJT const_37 C2 C3 C4 C5 0.000 0.0 1 +YJT const_40 H4 C3 C4 H1 0.000 0.0 1 +YJT const_17 C11 C12 C13 C8 0.000 0.0 1 +YJT const_20 H11 C12 C13 H12 0.000 0.0 1 +YJT const_29 C4 C5 C6 C7 0.000 0.0 1 +YJT const_32 F1 C5 C6 H3 0.000 0.0 1 +YJT const_25 C5 C6 C7 C2 0.000 0.0 1 +YJT const_28 H3 C6 C7 H8 0.000 0.0 1 +YJT sp2_sp2_47 C9 C8 N2 C1 180.000 5.0 2 +YJT sp2_sp3_5 C8 N2 C1 N1 120.000 20.0 6 +YJT sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +YJT plan-1 C2 0.020 +YJT plan-1 C3 0.020 +YJT plan-1 C4 0.020 +YJT plan-1 C5 0.020 +YJT plan-1 C6 0.020 +YJT plan-1 C7 0.020 +YJT plan-1 F1 0.020 +YJT plan-1 H1 0.020 +YJT plan-1 H3 0.020 +YJT plan-1 H4 0.020 +YJT plan-1 H8 0.020 +YJT plan-1 N1 0.020 +YJT plan-2 C10 0.020 +YJT plan-2 C11 0.020 +YJT plan-2 C12 0.020 +YJT plan-2 C13 0.020 +YJT plan-2 C8 0.020 +YJT plan-2 C9 0.020 +YJT plan-2 F2 0.020 +YJT plan-2 H10 0.020 +YJT plan-2 H11 0.020 +YJT plan-2 H12 0.020 +YJT plan-2 H9 0.020 +YJT plan-2 N2 0.020 +YJT plan-3 C14 0.020 +YJT plan-3 O1 0.020 +YJT plan-3 O2 0.020 +YJT plan-3 O7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YJT ring-1 C2 YES +YJT ring-1 C4 YES +YJT ring-1 C5 YES +YJT ring-1 C6 YES +YJT ring-1 C3 YES +YJT ring-1 C7 YES +YJT ring-2 C11 YES +YJT ring-2 C8 YES +YJT ring-2 C10 YES +YJT ring-2 C9 YES +YJT ring-2 C12 YES +YJT ring-2 C13 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YJT acedrg 289 "dictionary generator" +YJT acedrg_database 12 "data source" +YJT rdkit 2019.09.1 "Chemoinformatics tool" +YJT servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +YJT servalcat 0.4.62 'optimization tool' diff --git a/y/YMQ.cif b/y/YMQ.cif new file mode 100644 index 0000000000..1e3f5f9624 --- /dev/null +++ b/y/YMQ.cif @@ -0,0 +1,422 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +YMQ YMQ . NON-POLYMER 51 27 . + +data_comp_YMQ + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +YMQ RU1 RU1 RU RU 3.00 -39.884 -6.923 -20.646 +YMQ RU2 RU2 RU RU 3.00 -39.806 -8.270 -19.169 +YMQ C12 C12 C CR16 0 -40.206 -2.301 -21.320 +YMQ C22 C22 C CH3 0 -39.602 -10.011 -12.258 +YMQ C13 C13 C CR16 0 -39.881 -3.561 -20.857 +YMQ C23 C23 C CH3 0 -42.334 -0.401 -22.900 +YMQ C15 C15 C CR6 0 -39.791 -7.559 -16.631 +YMQ C16 C16 C CR16 0 -38.554 -7.856 -16.057 +YMQ C17 C17 C CR16 0 -38.463 -8.208 -14.724 +YMQ O1 O1 O OC -1 -41.846 -7.797 -20.967 +YMQ O2 O2 O OC -1 -41.700 -8.740 -18.863 +YMQ O3 O3 O OC -1 -39.083 -8.298 -22.061 +YMQ O4 O4 O OC -1 -39.727 -9.763 -20.477 +YMQ N2 N2 N N -1 -39.882 -7.201 -17.970 +YMQ N1 N1 N N -1 -40.514 -5.601 -19.695 +YMQ C1 C1 C CH1 0 -42.590 -8.238 -19.843 +YMQ C7 C7 C CH2 0 -39.791 -5.802 -18.425 +YMQ C3 C3 C CH1 0 -38.721 -9.510 -21.434 +YMQ C2 C2 C CH3 0 -43.599 -9.236 -20.215 +YMQ C20 C20 C CR16 0 -40.935 -7.632 -15.833 +YMQ C9 C9 C CR16 0 -42.101 -3.809 -19.974 +YMQ C10 C10 C CR16 0 -42.425 -2.549 -20.439 +YMQ C8 C8 C CR6 0 -40.825 -4.334 -20.172 +YMQ C11 C11 C CR6 0 -41.484 -1.795 -21.126 +YMQ O7 O7 O O 0 -41.805 -0.541 -21.579 +YMQ C4 C4 C CH3 0 -38.555 -10.615 -22.383 +YMQ C18 C18 C CR6 0 -39.608 -8.288 -13.944 +YMQ C19 C19 C CR16 0 -40.843 -7.986 -14.501 +YMQ O8 O8 O O 0 -39.516 -8.630 -12.619 +YMQ H1 H1 H H 0 -39.563 -1.790 -21.782 +YMQ H2 H2 H H 0 -40.458 -10.368 -12.546 +YMQ H3 H3 H H 0 -39.523 -10.099 -11.294 +YMQ H4 H4 H H 0 -38.885 -10.503 -12.689 +YMQ H5 H5 H H 0 -39.014 -3.901 -20.998 +YMQ H6 H6 H H 0 -41.686 -0.730 -23.544 +YMQ H7 H7 H H 0 -42.520 0.536 -23.077 +YMQ H8 H8 H H 0 -43.155 -0.914 -22.975 +YMQ H9 H9 H H 0 -37.774 -7.810 -16.582 +YMQ H10 H10 H H 0 -37.623 -8.408 -14.348 +YMQ H11 H11 H H 0 -43.054 -7.471 -19.465 +YMQ H12 H12 H H 0 -40.170 -5.211 -17.739 +YMQ H13 H13 H H 0 -38.848 -5.561 -18.547 +YMQ H14 H14 H H 0 -37.877 -9.377 -20.969 +YMQ H15 H15 H H 0 -43.163 -9.985 -20.652 +YMQ H16 H16 H H 0 -44.243 -8.834 -20.822 +YMQ H17 H17 H H 0 -44.055 -9.546 -19.416 +YMQ H18 H18 H H 0 -41.777 -7.435 -16.208 +YMQ H19 H19 H H 0 -42.748 -4.318 -19.515 +YMQ H20 H20 H H 0 -43.292 -2.207 -20.301 +YMQ H21 H21 H H 0 -37.897 -10.369 -23.053 +YMQ H22 H22 H H 0 -39.404 -10.802 -22.814 +YMQ H23 H23 H H 0 -38.251 -11.405 -21.905 +YMQ H24 H24 H H 0 -41.622 -8.034 -13.974 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YMQ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YMQ C22 C(OC[6a])(H)3 +YMQ C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YMQ C23 C(OC[6a])(H)3 +YMQ C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YMQ C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YMQ C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YMQ O1 O(CCHO) +YMQ O2 O(CCHO) +YMQ O3 O(CCHO) +YMQ O4 O(CCHO) +YMQ N2 N(C[6a]C[6a]2)(CHHN) +YMQ N1 N(C[6a]C[6a]2)(CHHN) +YMQ C1 C(CH3)(H)(O)2 +YMQ C7 C(NC[6a])2(H)2 +YMQ C3 C(CH3)(H)(O)2 +YMQ C2 C(CHOO)(H)3 +YMQ C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YMQ C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YMQ C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YMQ C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YMQ C11 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YMQ O7 O(C[6a]C[6a]2)(CH3) +YMQ C4 C(CHOO)(H)3 +YMQ C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YMQ C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YMQ O8 O(C[6a]C[6a]2)(CH3) +YMQ H1 H(C[6a]C[6a]2) +YMQ H2 H(CHHO) +YMQ H3 H(CHHO) +YMQ H4 H(CHHO) +YMQ H5 H(C[6a]C[6a]2) +YMQ H6 H(CHHO) +YMQ H7 H(CHHO) +YMQ H8 H(CHHO) +YMQ H9 H(C[6a]C[6a]2) +YMQ H10 H(C[6a]C[6a]2) +YMQ H11 H(CCOO) +YMQ H12 H(CHNN) +YMQ H13 H(CHNN) +YMQ H14 H(CCOO) +YMQ H15 H(CCHH) +YMQ H16 H(CCHH) +YMQ H17 H(CCHH) +YMQ H18 H(C[6a]C[6a]2) +YMQ H19 H(C[6a]C[6a]2) +YMQ H20 H(C[6a]C[6a]2) +YMQ H21 H(CCHH) +YMQ H22 H(CCHH) +YMQ H23 H(CCHH) +YMQ H24 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +YMQ O3 RU1 SING n 2.1 0.1 2.1 0.1 +YMQ O1 RU1 SING n 2.1 0.1 2.1 0.1 +YMQ RU1 N1 SING n 1.74 0.04 1.74 0.04 +YMQ RU1 RU2 SING n 2.0 0.01 2.0 0.01 +YMQ RU1 RU2 SING n 2.0 0.01 2.0 0.01 +YMQ O4 RU2 SING n 1.99 0.05 1.99 0.05 +YMQ O2 RU2 SING n 1.99 0.05 1.99 0.05 +YMQ RU2 N2 SING n 1.6 0.05 1.6 0.05 +YMQ C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 +YMQ O3 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +YMQ O4 C3 SINGLE n 1.416 0.0200 1.416 0.0200 +YMQ C23 O7 SINGLE n 1.424 0.0142 1.424 0.0142 +YMQ O1 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +YMQ C11 O7 SINGLE n 1.369 0.0100 1.369 0.0100 +YMQ C10 C11 SINGLE y 1.385 0.0121 1.385 0.0121 +YMQ C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +YMQ C12 C11 DOUBLE y 1.385 0.0121 1.385 0.0121 +YMQ C9 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +YMQ C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +YMQ O2 C1 SINGLE n 1.416 0.0200 1.416 0.0200 +YMQ C13 C8 DOUBLE y 1.396 0.0192 1.396 0.0192 +YMQ N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +YMQ C12 C13 SINGLE y 1.381 0.0100 1.381 0.0100 +YMQ N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YMQ N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YMQ C15 N2 SINGLE n 1.383 0.0200 1.383 0.0200 +YMQ C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +YMQ C15 C20 SINGLE y 1.396 0.0192 1.396 0.0192 +YMQ C16 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +YMQ C20 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +YMQ C17 C18 DOUBLE y 1.385 0.0121 1.385 0.0121 +YMQ C18 C19 SINGLE y 1.385 0.0121 1.385 0.0121 +YMQ C18 O8 SINGLE n 1.369 0.0100 1.369 0.0100 +YMQ C22 O8 SINGLE n 1.424 0.0142 1.424 0.0142 +YMQ C12 H1 SINGLE n 1.085 0.0150 0.942 0.0141 +YMQ C22 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C22 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C22 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C13 H5 SINGLE n 1.085 0.0150 0.942 0.0165 +YMQ C23 H6 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C23 H7 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C23 H8 SINGLE n 1.092 0.0100 0.971 0.0159 +YMQ C16 H9 SINGLE n 1.085 0.0150 0.942 0.0165 +YMQ C17 H10 SINGLE n 1.085 0.0150 0.942 0.0141 +YMQ C1 H11 SINGLE n 1.092 0.0100 0.973 0.0153 +YMQ C7 H12 SINGLE n 1.092 0.0100 0.981 0.0173 +YMQ C7 H13 SINGLE n 1.092 0.0100 0.981 0.0173 +YMQ C3 H14 SINGLE n 1.092 0.0100 0.973 0.0153 +YMQ C2 H15 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C2 H16 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C2 H17 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C20 H18 SINGLE n 1.085 0.0150 0.942 0.0165 +YMQ C9 H19 SINGLE n 1.085 0.0150 0.942 0.0165 +YMQ C10 H20 SINGLE n 1.085 0.0150 0.942 0.0141 +YMQ C4 H21 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C4 H22 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C4 H23 SINGLE n 1.092 0.0100 0.971 0.0142 +YMQ C19 H24 SINGLE n 1.085 0.0150 0.942 0.0141 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +YMQ RU1 O3 C3 109.47 5.0 +YMQ RU1 O1 C1 109.47 5.0 +YMQ RU2 O4 C3 109.47 5.0 +YMQ RU2 O2 C1 109.47 5.0 +YMQ C11 C12 C13 119.963 1.50 +YMQ C11 C12 H1 120.061 1.50 +YMQ C13 C12 H1 119.975 1.50 +YMQ O8 C22 H2 109.437 1.50 +YMQ O8 C22 H3 109.437 1.50 +YMQ O8 C22 H4 109.437 1.50 +YMQ H2 C22 H3 109.501 1.55 +YMQ H2 C22 H4 109.501 1.55 +YMQ H3 C22 H4 109.501 1.55 +YMQ C8 C13 C12 120.605 1.50 +YMQ C8 C13 H5 119.619 1.50 +YMQ C12 C13 H5 119.775 1.50 +YMQ O7 C23 H6 109.437 1.50 +YMQ O7 C23 H7 109.437 1.50 +YMQ O7 C23 H8 109.437 1.50 +YMQ H6 C23 H7 109.501 1.55 +YMQ H6 C23 H8 109.501 1.55 +YMQ H7 C23 H8 109.501 1.55 +YMQ N2 C15 C16 120.500 3.00 +YMQ N2 C15 C20 120.500 3.00 +YMQ C16 C15 C20 119.000 1.62 +YMQ C15 C16 C17 120.605 1.50 +YMQ C15 C16 H9 119.619 1.50 +YMQ C17 C16 H9 119.775 1.50 +YMQ C16 C17 C18 119.963 1.50 +YMQ C16 C17 H10 119.975 1.50 +YMQ C18 C17 H10 120.061 1.50 +YMQ C7 N2 C15 121.881 3.00 +YMQ C8 N1 C7 121.881 3.00 +YMQ O1 C1 C2 113.213 3.00 +YMQ O1 C1 O2 107.236 3.00 +YMQ O1 C1 H11 109.287 3.00 +YMQ C2 C1 O2 113.213 3.00 +YMQ C2 C1 H11 109.125 3.00 +YMQ O2 C1 H11 109.287 3.00 +YMQ N1 C7 N2 111.808 3.00 +YMQ N1 C7 H12 109.454 1.50 +YMQ N1 C7 H13 109.454 1.50 +YMQ N2 C7 H12 109.454 1.50 +YMQ N2 C7 H13 109.454 1.50 +YMQ H12 C7 H13 108.281 2.24 +YMQ C4 C3 O3 113.213 3.00 +YMQ C4 C3 O4 113.213 3.00 +YMQ C4 C3 H14 109.125 3.00 +YMQ O3 C3 O4 107.236 3.00 +YMQ O3 C3 H14 109.287 3.00 +YMQ O4 C3 H14 109.287 3.00 +YMQ C1 C2 H15 109.125 3.00 +YMQ C1 C2 H16 109.125 3.00 +YMQ C1 C2 H17 109.125 3.00 +YMQ H15 C2 H16 109.512 1.50 +YMQ H15 C2 H17 109.512 1.50 +YMQ H16 C2 H17 109.512 1.50 +YMQ C15 C20 C19 120.605 1.50 +YMQ C15 C20 H18 119.619 1.50 +YMQ C19 C20 H18 119.775 1.50 +YMQ C10 C9 C8 120.605 1.50 +YMQ C10 C9 H19 119.775 1.50 +YMQ C8 C9 H19 119.619 1.50 +YMQ C11 C10 C9 119.963 1.50 +YMQ C11 C10 H20 120.061 1.50 +YMQ C9 C10 H20 119.975 1.50 +YMQ C9 C8 C13 119.000 1.62 +YMQ C9 C8 N1 120.500 3.00 +YMQ C13 C8 N1 120.500 3.00 +YMQ O7 C11 C10 120.069 3.00 +YMQ O7 C11 C12 120.069 3.00 +YMQ C10 C11 C12 119.862 1.50 +YMQ C23 O7 C11 117.513 1.50 +YMQ C3 C4 H21 109.125 3.00 +YMQ C3 C4 H22 109.125 3.00 +YMQ C3 C4 H23 109.125 3.00 +YMQ H21 C4 H22 109.512 1.50 +YMQ H21 C4 H23 109.512 1.50 +YMQ H22 C4 H23 109.512 1.50 +YMQ C17 C18 C19 119.862 1.50 +YMQ C17 C18 O8 120.069 3.00 +YMQ C19 C18 O8 120.069 3.00 +YMQ C20 C19 C18 119.963 1.50 +YMQ C20 C19 H24 119.975 1.50 +YMQ C18 C19 H24 120.061 1.50 +YMQ C18 O8 C22 117.513 1.50 +YMQ O3 RU1 O1 90.0 5.0 +YMQ O3 RU1 N1 180.0 5.0 +YMQ O1 RU1 N1 90.0 5.0 +YMQ O4 RU2 O2 90.0 5.0 +YMQ O4 RU2 N2 180.0 5.0 +YMQ O2 RU2 N2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +YMQ const_45 C11 C12 C13 C8 0.000 0.0 1 +YMQ const_48 H1 C12 C13 H5 0.000 0.0 1 +YMQ const_sp2_sp2_1 C10 C11 C12 C13 0.000 0.0 1 +YMQ const_sp2_sp2_4 O7 C11 C12 H1 0.000 0.0 1 +YMQ sp2_sp3_5 C15 N2 C7 N1 120.000 20.0 6 +YMQ sp2_sp3_2 C8 N1 C7 N2 120.000 20.0 6 +YMQ sp2_sp2_43 C9 C8 N1 C7 180.000 5.0 2 +YMQ sp3_sp3_17 O1 C1 C2 H15 60.000 10.0 3 +YMQ sp3_sp3_4 O3 C3 C4 H21 60.000 10.0 3 +YMQ const_37 C18 C19 C20 C15 0.000 0.0 1 +YMQ const_40 H24 C19 C20 H18 0.000 0.0 1 +YMQ const_sp2_sp2_9 C11 C10 C9 C8 0.000 0.0 1 +YMQ const_12 H20 C10 C9 H19 0.000 0.0 1 +YMQ const_13 C13 C8 C9 C10 0.000 0.0 1 +YMQ const_16 N1 C8 C9 H19 0.000 0.0 1 +YMQ const_sp2_sp2_5 C9 C10 C11 C12 0.000 0.0 1 +YMQ const_sp2_sp2_8 H20 C10 C11 O7 0.000 0.0 1 +YMQ sp3_sp3_24 H2 C22 O8 C18 -60.000 20.0 3 +YMQ sp2_sp2_41 C10 C11 O7 C23 180.000 5.0 2 +YMQ const_33 C17 C18 C19 C20 0.000 0.0 1 +YMQ const_36 O8 C18 C19 H24 0.000 0.0 1 +YMQ sp2_sp2_55 C17 C18 O8 C22 180.000 5.0 2 +YMQ const_17 C12 C13 C8 C9 0.000 0.0 1 +YMQ const_20 H5 C13 C8 N1 0.000 0.0 1 +YMQ sp3_sp3_11 H6 C23 O7 C11 -60.000 20.0 3 +YMQ sp2_sp2_49 C16 C15 N2 C7 180.000 5.0 2 +YMQ const_51 C16 C15 C20 C19 0.000 0.0 1 +YMQ const_54 N2 C15 C20 H18 0.000 0.0 1 +YMQ const_21 C20 C15 C16 C17 0.000 0.0 1 +YMQ const_24 N2 C15 C16 H9 0.000 0.0 1 +YMQ const_25 C15 C16 C17 C18 0.000 0.0 1 +YMQ const_28 H9 C16 C17 H10 0.000 0.0 1 +YMQ const_29 C16 C17 C18 C19 0.000 0.0 1 +YMQ const_32 H10 C17 C18 O8 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +YMQ chir_1 C1 O1 O2 C2 both +YMQ chir_2 C3 O3 O4 C4 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +YMQ plan-1 C10 0.020 +YMQ plan-1 C11 0.020 +YMQ plan-1 C12 0.020 +YMQ plan-1 C13 0.020 +YMQ plan-1 C8 0.020 +YMQ plan-1 C9 0.020 +YMQ plan-1 H1 0.020 +YMQ plan-1 H19 0.020 +YMQ plan-1 H20 0.020 +YMQ plan-1 H5 0.020 +YMQ plan-1 N1 0.020 +YMQ plan-1 O7 0.020 +YMQ plan-2 C15 0.020 +YMQ plan-2 C16 0.020 +YMQ plan-2 C17 0.020 +YMQ plan-2 C18 0.020 +YMQ plan-2 C19 0.020 +YMQ plan-2 C20 0.020 +YMQ plan-2 H10 0.020 +YMQ plan-2 H18 0.020 +YMQ plan-2 H24 0.020 +YMQ plan-2 H9 0.020 +YMQ plan-2 N2 0.020 +YMQ plan-2 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YMQ ring-1 C12 YES +YMQ ring-1 C13 YES +YMQ ring-1 C9 YES +YMQ ring-1 C10 YES +YMQ ring-1 C8 YES +YMQ ring-1 C11 YES +YMQ ring-2 C15 YES +YMQ ring-2 C16 YES +YMQ ring-2 C17 YES +YMQ ring-2 C20 YES +YMQ ring-2 C18 YES +YMQ ring-2 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YMQ acedrg 290 "dictionary generator" +YMQ acedrg_database 12 "data source" +YMQ rdkit 2019.09.1 "Chemoinformatics tool" +YMQ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +YMQ servalcat 0.4.62 'optimization tool' diff --git a/y/YOK.cif b/y/YOK.cif index 9082e907ca..b70dcbf249 100644 --- a/y/YOK.cif +++ b/y/YOK.cif @@ -7,65 +7,67 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YOK YOK '"[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLEN' NON-POLYMER 47 30 . +YOK YOK "[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 46 29 . data_comp_YOK + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOK O2A O OC -0.500 0.000 0.000 0.000 -YOK CGA C C 0.000 -0.580 -0.139 -1.100 -YOK O1A O OC -0.500 0.069 -0.042 -2.165 -YOK CBA C CH2 0.000 -2.060 -0.422 -1.141 -YOK HBA1 H H 0.000 -2.233 -1.376 -1.644 -YOK HBA2 H H 0.000 -2.567 0.374 -1.690 -YOK CAA C CH2 0.000 -2.606 -0.490 0.286 -YOK HAA1 H H 0.000 -2.432 0.464 0.787 -YOK HAA2 H H 0.000 -2.097 -1.286 0.833 -YOK CC5 C CR6 0.000 -4.086 -0.774 0.244 -YOK CC6 C CR16 0.000 -4.981 0.268 0.196 -YOK HC6 H H 0.000 -4.620 1.288 0.189 -YOK CC1 C CR6 0.000 -6.372 0.015 0.156 -YOK CC2 C CR6 0.000 -6.823 -1.291 0.167 -YOK CC3 C CR16 0.000 -5.887 -2.348 0.217 -YOK HC3 H H 0.000 -6.234 -3.374 0.226 -YOK CC4 C CR16 0.000 -4.539 -2.083 0.256 -YOK HC4 H H 0.000 -3.829 -2.900 0.295 -YOK NA N N 1.000 -7.342 0.984 0.108 -YOK CA C C1 0.000 -7.126 2.264 0.092 -YOK HA H H 0.000 -6.100 2.590 0.117 -YOK CA1 C CR6 0.000 -8.152 3.300 0.042 -YOK CA6 C CR16 0.000 -7.753 4.646 0.039 -YOK HA6 H H 0.000 -6.700 4.897 0.073 -YOK CA5 C CR16 0.000 -8.696 5.646 -0.008 -YOK HA5 H H 0.000 -8.385 6.684 -0.011 -YOK CA4 C CR16 0.000 -10.043 5.326 -0.051 -YOK HA4 H H 0.000 -10.783 6.116 -0.088 -YOK CA3 C CR16 0.000 -10.447 4.008 -0.047 -YOK HA3 H H 0.000 -11.504 3.772 -0.081 -YOK CA2 C CR6 0.000 -9.509 2.974 0.000 -YOK OA O O2 0.000 -9.959 1.723 0.001 -YOK FE FE FE 0.000 -9.037 0.203 0.067 -YOK OB O O2 0.000 -10.699 -0.427 0.016 -YOK CB2 C CR6 0.000 -11.865 0.198 -0.121 -YOK CB3 C CR16 0.000 -13.026 -0.579 -0.143 -YOK HB3 H H 0.000 -12.952 -1.656 -0.050 -YOK CB4 C CR16 0.000 -14.265 0.009 -0.282 -YOK HB4 H H 0.000 -15.155 -0.608 -0.298 -YOK CB5 C CR16 0.000 -14.378 1.384 -0.402 -YOK HB5 H H 0.000 -15.355 1.840 -0.509 -YOK CB6 C CR16 0.000 -13.250 2.171 -0.384 -YOK HB6 H H 0.000 -13.340 3.246 -0.478 -YOK CB1 C CR6 0.000 -11.983 1.584 -0.244 -YOK CB C C1 0.000 -10.807 2.446 -0.232 -YOK HB H H 0.000 -10.973 3.506 -0.325 -YOK NB N N 1.000 -9.577 2.047 -0.119 +YOK FE FE FE FE 2.00 -16.093 28.987 0.102 +YOK O1A O1A O OC -1 -25.271 28.046 3.743 +YOK CGA CGA C C 0 -24.592 28.412 2.761 +YOK O2A O2A O O 0 -24.987 29.222 1.896 +YOK CBA CBA C CH2 0 -23.195 27.833 2.607 +YOK CAA CAA C CH2 0 -22.125 28.729 3.220 +YOK CC5 CC5 C CR6 0 -20.720 28.385 2.770 +YOK CC4 CC4 C CR16 0 -19.931 27.490 3.485 +YOK CC3 CC3 C CR16 0 -18.649 27.172 3.079 +YOK CC2 CC2 C CR6 0 -18.113 27.746 1.922 +YOK NB NB N N 0 -16.818 27.488 1.415 +YOK OB OB O OC -1 -14.447 28.336 0.378 +YOK CB2 CB2 C CR6 0 -14.165 27.101 0.290 +YOK CB1 CB1 C CR6 0 -15.080 26.066 0.588 +YOK CB6 CB6 C CR16 0 -14.668 24.726 0.450 +YOK CB5 CB5 C CR16 0 -13.384 24.401 0.066 +YOK CB4 CB4 C CR16 0 -12.484 25.397 -0.213 +YOK CB3 CB3 C CR16 0 -12.852 26.725 -0.104 +YOK CB CB C C1 0 -16.443 26.341 0.996 +YOK OA OA O OC -1 -16.362 28.793 -1.659 +YOK CA2 CA2 C CR6 0 -16.576 29.952 -2.132 +YOK CA3 CA3 C CR16 0 -15.911 30.418 -3.296 +YOK CA4 CA4 C CR16 0 -16.146 31.685 -3.800 +YOK CA5 CA5 C CR16 0 -17.036 32.529 -3.182 +YOK CA6 CA6 C CR16 0 -17.697 32.115 -2.044 +YOK CA1 CA1 C CR6 0 -17.493 30.827 -1.513 +YOK CA CA C C1 0 -18.201 30.417 -0.319 +YOK NA NA N N 0 -18.272 29.190 0.031 +YOK CC1 CC1 C CR6 0 -18.887 28.659 1.191 +YOK CC6 CC6 C CR16 0 -20.180 28.953 1.621 +YOK HBA1 HBA1 H H 0 -23.007 27.713 1.666 +YOK HBA2 HBA2 H H 0 -23.166 26.967 3.036 +YOK HAA1 HAA1 H H 0 -22.175 28.660 4.199 +YOK HAA2 HAA2 H H 0 -22.317 29.664 2.983 +YOK HC4 HC4 H H 0 -20.279 27.091 4.267 +YOK HC3 HC3 H H 0 -18.129 26.560 3.577 +YOK HB6 HB6 H H 0 -15.281 24.038 0.647 +YOK HB5 HB5 H H 0 -13.128 23.496 -0.010 +YOK HB4 HB4 H H 0 -11.606 25.178 -0.481 +YOK HB3 HB3 H H 0 -12.225 27.399 -0.299 +YOK HB HB H H 0 -17.057 25.624 1.022 +YOK HA3 HA3 H H 0 -15.298 29.850 -3.728 +YOK HA4 HA4 H H 0 -15.689 31.969 -4.575 +YOK HA5 HA5 H H 0 -17.192 33.392 -3.531 +YOK HA6 HA6 H H 0 -18.313 32.692 -1.626 +YOK HA HA H H 0 -18.684 31.063 0.169 +YOK HC6 HC6 H H 0 -20.694 29.564 1.122 loop_ _chem_comp_tree.comp_id @@ -73,121 +75,173 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -YOK O2A n/a CGA START -YOK CGA O2A CBA . -YOK O1A CGA . . -YOK CBA CGA CAA . -YOK HBA1 CBA . . -YOK HBA2 CBA . . -YOK CAA CBA CC5 . -YOK HAA1 CAA . . -YOK HAA2 CAA . . -YOK CC5 CAA CC6 . -YOK CC6 CC5 CC1 . -YOK HC6 CC6 . . -YOK CC1 CC6 NA . -YOK CC2 CC1 CC3 . -YOK CC3 CC2 CC4 . -YOK HC3 CC3 . . -YOK CC4 CC3 HC4 . -YOK HC4 CC4 . . -YOK NA CC1 FE . -YOK CA NA CA1 . -YOK HA CA . . -YOK CA1 CA CA2 . -YOK CA6 CA1 CA5 . -YOK HA6 CA6 . . -YOK CA5 CA6 CA4 . -YOK HA5 CA5 . . -YOK CA4 CA5 CA3 . -YOK HA4 CA4 . . -YOK CA3 CA4 HA3 . -YOK HA3 CA3 . . -YOK CA2 CA1 OA . -YOK OA CA2 . . -YOK FE NA OB . -YOK OB FE CB2 . -YOK CB2 OB CB3 . -YOK CB3 CB2 CB4 . -YOK HB3 CB3 . . -YOK CB4 CB3 CB5 . -YOK HB4 CB4 . . -YOK CB5 CB4 CB6 . -YOK HB5 CB5 . . -YOK CB6 CB5 CB1 . -YOK HB6 CB6 . . -YOK CB1 CB6 CB . -YOK CB CB1 NB . -YOK HB CB . . -YOK NB CB . END -YOK CC5 CC4 . ADD -YOK CC2 NB . ADD -YOK NB FE . ADD -YOK FE OA . ADD -YOK CB2 CB1 . ADD -YOK CA2 CA3 . ADD +YOK O2A n/a CGA START +YOK CGA O2A CBA . +YOK O1A CGA . . +YOK CBA CGA CAA . +YOK HBA1 CBA . . +YOK HBA2 CBA . . +YOK CAA CBA CC5 . +YOK HAA1 CAA . . +YOK HAA2 CAA . . +YOK CC5 CAA CC6 . +YOK CC6 CC5 CC1 . +YOK HC6 CC6 . . +YOK CC1 CC6 NA . +YOK CC2 CC1 CC3 . +YOK CC3 CC2 CC4 . +YOK HC3 CC3 . . +YOK CC4 CC3 HC4 . +YOK HC4 CC4 . . +YOK NA CC1 FE . +YOK CA NA CA1 . +YOK HA CA . . +YOK CA1 CA CA2 . +YOK CA6 CA1 CA5 . +YOK HA6 CA6 . . +YOK CA5 CA6 CA4 . +YOK HA5 CA5 . . +YOK CA4 CA5 CA3 . +YOK HA4 CA4 . . +YOK CA3 CA4 HA3 . +YOK HA3 CA3 . . +YOK CA2 CA1 OA . +YOK OA CA2 . . +YOK FE NA OB . +YOK OB FE CB2 . +YOK CB2 OB CB3 . +YOK CB3 CB2 CB4 . +YOK HB3 CB3 . . +YOK CB4 CB3 CB5 . +YOK HB4 CB4 . . +YOK CB5 CB4 CB6 . +YOK HB5 CB5 . . +YOK CB6 CB5 CB1 . +YOK HB6 CB6 . . +YOK CB1 CB6 CB . +YOK CB CB1 NB . +YOK HB CB . . +YOK NB CB . END +YOK CC5 CC4 . ADD +YOK CC2 NB . ADD +YOK NB FE . ADD +YOK FE OA . ADD +YOK CB2 CB1 . ADD +YOK CA2 CA3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YOK O1A O(CCO) +YOK CGA C(CCHH)(O)2 +YOK O2A O(CCO) +YOK CBA C(CC[6a]HH)(COO)(H)2 +YOK CAA C(C[6a]C[6a]2)(CCHH)(H)2 +YOK CC5 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|N<2>} +YOK CC4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YOK CC3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|N<2>} +YOK CC2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +YOK NB N(C[6a]C[6a]2)(CC[6a]H) +YOK OB O(C[6a]C[6a]2) +YOK CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOK CB1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOK CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOK CB5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOK CB4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOK CB3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOK CB C(C[6a]C[6a]2)(NC[6a])(H) +YOK OA O(C[6a]C[6a]2) +YOK CA2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOK CA3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOK CA4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOK CA5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOK CA6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOK CA1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOK CA C(C[6a]C[6a]2)(NC[6a])(H) +YOK NA N(C[6a]C[6a]2)(CC[6a]H) +YOK CC1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,1|C<4>,1|H<1>} +YOK CC6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +YOK HBA1 H(CCCH) +YOK HBA2 H(CCCH) +YOK HAA1 H(CC[6a]CH) +YOK HAA2 H(CC[6a]CH) +YOK HC4 H(C[6a]C[6a]2) +YOK HC3 H(C[6a]C[6a]2) +YOK HB6 H(C[6a]C[6a]2) +YOK HB5 H(C[6a]C[6a]2) +YOK HB4 H(C[6a]C[6a]2) +YOK HB3 H(C[6a]C[6a]2) +YOK HB H(CC[6a]N) +YOK HA3 H(C[6a]C[6a]2) +YOK HA4 H(C[6a]C[6a]2) +YOK HA5 H(C[6a]C[6a]2) +YOK HA6 H(C[6a]C[6a]2) +YOK HA H(CC[6a]N) +YOK HC6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOK O1A CGA deloc 1.250 0.020 1.250 0.020 -YOK CGA O2A deloc 1.250 0.020 1.250 0.020 -YOK CBA CGA single 1.510 0.020 1.510 0.020 -YOK CAA CBA single 1.524 0.020 1.524 0.020 -YOK HBA1 CBA single 1.089 0.010 0.989 0.005 -YOK HBA2 CBA single 1.089 0.010 0.989 0.005 -YOK CC5 CAA single 1.511 0.020 1.511 0.020 -YOK HAA1 CAA single 1.089 0.010 0.989 0.005 -YOK HAA2 CAA single 1.089 0.010 0.989 0.005 -YOK CC5 CC4 double 1.390 0.020 1.390 0.020 -YOK CC6 CC5 single 1.390 0.020 1.390 0.020 -YOK CC4 CC3 single 1.390 0.020 1.390 0.020 -YOK HC4 CC4 single 1.082 0.013 0.975 0.010 -YOK CC3 CC2 double 1.390 0.020 1.390 0.020 -YOK HC3 CC3 single 1.082 0.013 0.975 0.010 -YOK CC2 NB single 1.400 0.020 1.400 0.020 -YOK CC2 CC1 single 1.487 0.020 1.487 0.020 -YOK NB FE single 1.855 0.020 1.855 0.020 -YOK NB CB double 1.260 0.020 1.260 0.020 -YOK OB FE single 1.870 0.020 1.870 0.020 -YOK FE OA single 1.870 0.020 1.870 0.020 -YOK FE NA single 1.855 0.020 1.855 0.020 -YOK CB2 OB single 1.370 0.020 1.370 0.020 -YOK CB2 CB1 single 1.487 0.020 1.487 0.020 -YOK CB3 CB2 double 1.390 0.020 1.390 0.020 -YOK CB1 CB6 double 1.390 0.020 1.390 0.020 -YOK CB CB1 single 1.480 0.020 1.480 0.020 -YOK CB6 CB5 single 1.390 0.020 1.390 0.020 -YOK HB6 CB6 single 1.082 0.013 0.975 0.010 -YOK CB5 CB4 double 1.390 0.020 1.390 0.020 -YOK HB5 CB5 single 1.082 0.013 0.975 0.010 -YOK CB4 CB3 single 1.390 0.020 1.390 0.020 -YOK HB4 CB4 single 1.082 0.013 0.975 0.010 -YOK HB3 CB3 single 1.082 0.013 0.975 0.010 -YOK HB CB single 1.082 0.013 0.975 0.010 -YOK OA CA2 single 1.370 0.020 1.370 0.020 -YOK CA2 CA3 double 1.390 0.020 1.390 0.020 -YOK CA2 CA1 single 1.487 0.020 1.487 0.020 -YOK CA3 CA4 single 1.390 0.020 1.390 0.020 -YOK HA3 CA3 single 1.082 0.013 0.975 0.010 -YOK CA4 CA5 double 1.390 0.020 1.390 0.020 -YOK HA4 CA4 single 1.082 0.013 0.975 0.010 -YOK CA5 CA6 single 1.390 0.020 1.390 0.020 -YOK HA5 CA5 single 1.082 0.013 0.975 0.010 -YOK CA6 CA1 double 1.390 0.020 1.390 0.020 -YOK HA6 CA6 single 1.082 0.013 0.975 0.010 -YOK CA1 CA single 1.480 0.020 1.480 0.020 -YOK CA NA double 1.260 0.020 1.260 0.020 -YOK HA CA single 1.082 0.013 0.975 0.010 -YOK NA CC1 single 1.400 0.020 1.400 0.020 -YOK CC1 CC6 double 1.390 0.020 1.390 0.020 -YOK HC6 CC6 single 1.082 0.013 0.975 0.010 +YOK NB FE SING n 2.15 0.08 2.15 0.08 +YOK FE OB SING n 1.79 0.01 1.79 0.01 +YOK FE OA SING n 1.79 0.01 1.79 0.01 +YOK FE NA SING n 2.15 0.08 2.15 0.08 +YOK O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 +YOK CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +YOK CGA CBA SINGLE n 1.520 0.0100 1.520 0.0100 +YOK CBA CAA SINGLE n 1.518 0.0200 1.518 0.0200 +YOK CAA CC5 SINGLE n 1.511 0.0110 1.511 0.0110 +YOK CC5 CC4 DOUBLE y 1.390 0.0116 1.390 0.0116 +YOK CC5 CC6 SINGLE y 1.390 0.0110 1.390 0.0110 +YOK CC4 CC3 SINGLE y 1.383 0.0100 1.383 0.0100 +YOK CC3 CC2 DOUBLE y 1.397 0.0119 1.397 0.0119 +YOK CC2 NB SINGLE n 1.413 0.0100 1.413 0.0100 +YOK CC2 CC1 SINGLE y 1.404 0.0100 1.404 0.0100 +YOK NB CB DOUBLE n 1.275 0.0131 1.275 0.0131 +YOK OB CB2 SINGLE n 1.259 0.0200 1.259 0.0200 +YOK CB2 CB1 DOUBLE y 1.406 0.0129 1.406 0.0129 +YOK CB2 CB3 SINGLE y 1.413 0.0200 1.413 0.0200 +YOK CB1 CB6 SINGLE y 1.407 0.0112 1.407 0.0112 +YOK CB1 CB SINGLE n 1.446 0.0123 1.446 0.0123 +YOK CB6 CB5 DOUBLE y 1.382 0.0111 1.382 0.0111 +YOK CB5 CB4 SINGLE y 1.376 0.0151 1.376 0.0151 +YOK CB4 CB3 DOUBLE y 1.382 0.0125 1.382 0.0125 +YOK OA CA2 SINGLE n 1.259 0.0200 1.259 0.0200 +YOK CA2 CA3 DOUBLE y 1.413 0.0200 1.413 0.0200 +YOK CA2 CA1 SINGLE y 1.406 0.0129 1.406 0.0129 +YOK CA3 CA4 SINGLE y 1.382 0.0125 1.382 0.0125 +YOK CA4 CA5 DOUBLE y 1.376 0.0151 1.376 0.0151 +YOK CA5 CA6 SINGLE y 1.382 0.0111 1.382 0.0111 +YOK CA6 CA1 DOUBLE y 1.407 0.0112 1.407 0.0112 +YOK CA1 CA SINGLE n 1.446 0.0123 1.446 0.0123 +YOK CA NA DOUBLE n 1.275 0.0131 1.275 0.0131 +YOK NA CC1 SINGLE n 1.415 0.0100 1.415 0.0100 +YOK CC1 CC6 DOUBLE y 1.392 0.0100 1.392 0.0100 +YOK CBA HBA1 SINGLE n 1.092 0.0100 0.967 0.0187 +YOK CBA HBA2 SINGLE n 1.092 0.0100 0.967 0.0187 +YOK CAA HAA1 SINGLE n 1.092 0.0100 0.982 0.0162 +YOK CAA HAA2 SINGLE n 1.092 0.0100 0.982 0.0162 +YOK CC4 HC4 SINGLE n 1.085 0.0150 0.944 0.0143 +YOK CC3 HC3 SINGLE n 1.085 0.0150 0.945 0.0100 +YOK CB6 HB6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOK CB5 HB5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOK CB4 HB4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOK CB3 HB3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOK CB HB SINGLE n 1.085 0.0150 0.942 0.0200 +YOK CA3 HA3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOK CA4 HA4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOK CA5 HA5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOK CA6 HA6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOK CA HA SINGLE n 1.085 0.0150 0.942 0.0200 +YOK CC6 HC6 SINGLE n 1.085 0.0150 0.941 0.0133 loop_ _chem_comp_angle.comp_id @@ -196,95 +250,91 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOK O2A CGA O1A 123.000 3.000 -YOK O2A CGA CBA 118.500 3.000 -YOK O1A CGA CBA 118.500 3.000 -YOK CGA CBA HBA1 109.470 3.000 -YOK CGA CBA HBA2 109.470 3.000 -YOK CGA CBA CAA 109.470 3.000 -YOK HBA1 CBA HBA2 107.900 3.000 -YOK HBA1 CBA CAA 109.470 3.000 -YOK HBA2 CBA CAA 109.470 3.000 -YOK CBA CAA HAA1 109.470 3.000 -YOK CBA CAA HAA2 109.470 3.000 -YOK CBA CAA CC5 109.470 3.000 -YOK HAA1 CAA HAA2 107.900 3.000 -YOK HAA1 CAA CC5 109.470 3.000 -YOK HAA2 CAA CC5 109.470 3.000 -YOK CAA CC5 CC6 120.000 3.000 -YOK CAA CC5 CC4 120.000 3.000 -YOK CC6 CC5 CC4 120.000 3.000 -YOK CC5 CC6 HC6 120.000 3.000 -YOK CC5 CC6 CC1 120.000 3.000 -YOK HC6 CC6 CC1 120.000 3.000 -YOK CC6 CC1 CC2 120.000 3.000 -YOK CC6 CC1 NA 120.000 3.000 -YOK CC2 CC1 NA 120.000 3.000 -YOK CC1 CC2 CC3 120.000 3.000 -YOK CC1 CC2 NB 120.000 3.000 -YOK CC3 CC2 NB 120.000 3.000 -YOK CC2 CC3 HC3 120.000 3.000 -YOK CC2 CC3 CC4 120.000 3.000 -YOK HC3 CC3 CC4 120.000 3.000 -YOK CC3 CC4 HC4 120.000 3.000 -YOK CC3 CC4 CC5 120.000 3.000 -YOK HC4 CC4 CC5 120.000 3.000 -YOK CC1 NA CA 120.000 3.000 -YOK CC1 NA FE 120.000 3.000 -YOK CA NA FE 120.000 3.000 -YOK NA CA HA 120.000 3.000 -YOK NA CA CA1 120.000 3.000 -YOK HA CA CA1 120.000 3.000 -YOK CA CA1 CA6 120.000 3.000 -YOK CA CA1 CA2 120.000 3.000 -YOK CA6 CA1 CA2 120.000 3.000 -YOK CA1 CA6 HA6 120.000 3.000 -YOK CA1 CA6 CA5 120.000 3.000 -YOK HA6 CA6 CA5 120.000 3.000 -YOK CA6 CA5 HA5 120.000 3.000 -YOK CA6 CA5 CA4 120.000 3.000 -YOK HA5 CA5 CA4 120.000 3.000 -YOK CA5 CA4 HA4 120.000 3.000 -YOK CA5 CA4 CA3 120.000 3.000 -YOK HA4 CA4 CA3 120.000 3.000 -YOK CA4 CA3 HA3 120.000 3.000 -YOK CA4 CA3 CA2 120.000 3.000 -YOK HA3 CA3 CA2 120.000 3.000 -YOK CA1 CA2 OA 120.000 3.000 -YOK CA1 CA2 CA3 120.000 3.000 -YOK OA CA2 CA3 120.000 3.000 -YOK CA2 OA FE 120.000 3.000 -YOK NA FE OB 180.000 3.000 -YOK NA FE NB 90.000 3.000 -YOK NA FE OA 90.000 3.000 -YOK NB FE OA 180.000 3.000 -YOK OB FE NB 90.000 3.000 -YOK OB FE OA 90.000 3.000 -YOK FE OB CB2 120.000 3.000 -YOK OB CB2 CB3 120.000 3.000 -YOK OB CB2 CB1 120.000 3.000 -YOK CB3 CB2 CB1 120.000 3.000 -YOK CB2 CB3 HB3 120.000 3.000 -YOK CB2 CB3 CB4 120.000 3.000 -YOK HB3 CB3 CB4 120.000 3.000 -YOK CB3 CB4 HB4 120.000 3.000 -YOK CB3 CB4 CB5 120.000 3.000 -YOK HB4 CB4 CB5 120.000 3.000 -YOK CB4 CB5 HB5 120.000 3.000 -YOK CB4 CB5 CB6 120.000 3.000 -YOK HB5 CB5 CB6 120.000 3.000 -YOK CB5 CB6 HB6 120.000 3.000 -YOK CB5 CB6 CB1 120.000 3.000 -YOK HB6 CB6 CB1 120.000 3.000 -YOK CB6 CB1 CB 120.000 3.000 -YOK CB6 CB1 CB2 120.000 3.000 -YOK CB CB1 CB2 120.000 3.000 -YOK CB1 CB HB 120.000 3.000 -YOK CB1 CB NB 120.000 3.000 -YOK HB CB NB 120.000 3.000 -YOK CB NB CC2 120.000 3.000 -YOK CB NB FE 120.000 3.000 -YOK CC2 NB FE 120.000 3.000 +YOK FE OB CB2 109.47 5.0 +YOK FE OA CA2 109.47 5.0 +YOK O1A CGA O2A 124.239 1.82 +YOK O1A CGA CBA 117.880 1.50 +YOK O2A CGA CBA 117.880 1.50 +YOK CGA CBA CAA 112.080 1.50 +YOK CGA CBA HBA1 108.863 1.50 +YOK CGA CBA HBA2 108.863 1.50 +YOK CAA CBA HBA1 109.093 1.50 +YOK CAA CBA HBA2 109.093 1.50 +YOK HBA1 CBA HBA2 108.187 3.00 +YOK CBA CAA CC5 112.888 3.00 +YOK CBA CAA HAA1 108.914 1.53 +YOK CBA CAA HAA2 108.914 1.53 +YOK CC5 CAA HAA1 108.886 1.50 +YOK CC5 CAA HAA2 108.886 1.50 +YOK HAA1 CAA HAA2 107.667 2.49 +YOK CAA CC5 CC4 121.161 1.50 +YOK CAA CC5 CC6 120.787 2.28 +YOK CC4 CC5 CC6 118.052 1.83 +YOK CC5 CC4 CC3 121.610 1.50 +YOK CC5 CC4 HC4 119.242 1.50 +YOK CC3 CC4 HC4 119.148 1.50 +YOK CC4 CC3 CC2 120.517 1.50 +YOK CC4 CC3 HC3 120.143 1.50 +YOK CC2 CC3 HC3 119.340 1.50 +YOK CC3 CC2 NB 122.902 2.37 +YOK CC3 CC2 CC1 119.341 1.97 +YOK NB CC2 CC1 117.757 3.00 +YOK CC2 NB CB 120.738 3.00 +YOK OB CB2 CB1 121.741 2.77 +YOK OB CB2 CB3 121.312 2.94 +YOK CB1 CB2 CB3 116.947 1.50 +YOK CB2 CB1 CB6 119.568 2.74 +YOK CB2 CB1 CB 120.236 3.00 +YOK CB6 CB1 CB 120.197 1.50 +YOK CB1 CB6 CB5 121.425 1.50 +YOK CB1 CB6 HB6 119.072 1.50 +YOK CB5 CB6 HB6 119.503 1.50 +YOK CB6 CB5 CB4 120.298 1.50 +YOK CB6 CB5 HB5 119.796 1.50 +YOK CB4 CB5 HB5 119.906 1.50 +YOK CB5 CB4 CB3 120.755 1.50 +YOK CB5 CB4 HB4 119.818 1.50 +YOK CB3 CB4 HB4 119.428 1.50 +YOK CB2 CB3 CB4 121.008 1.50 +YOK CB2 CB3 HB3 119.081 1.50 +YOK CB4 CB3 HB3 119.911 1.50 +YOK NB CB CB1 121.984 1.50 +YOK NB CB HB 119.262 1.79 +YOK CB1 CB HB 118.753 1.73 +YOK OA CA2 CA3 121.312 2.94 +YOK OA CA2 CA1 121.741 2.77 +YOK CA3 CA2 CA1 116.947 1.50 +YOK CA2 CA3 CA4 121.008 1.50 +YOK CA2 CA3 HA3 119.081 1.50 +YOK CA4 CA3 HA3 119.911 1.50 +YOK CA3 CA4 CA5 120.755 1.50 +YOK CA3 CA4 HA4 119.428 1.50 +YOK CA5 CA4 HA4 119.818 1.50 +YOK CA4 CA5 CA6 120.298 1.50 +YOK CA4 CA5 HA5 119.906 1.50 +YOK CA6 CA5 HA5 119.796 1.50 +YOK CA5 CA6 CA1 121.425 1.50 +YOK CA5 CA6 HA6 119.503 1.50 +YOK CA1 CA6 HA6 119.072 1.50 +YOK CA2 CA1 CA6 119.568 2.74 +YOK CA2 CA1 CA 120.236 3.00 +YOK CA6 CA1 CA 120.197 1.50 +YOK CA1 CA NA 121.984 1.50 +YOK CA1 CA HA 118.753 1.73 +YOK NA CA HA 119.262 1.79 +YOK CA NA CC1 120.738 3.00 +YOK CC2 CC1 NA 117.859 3.00 +YOK CC2 CC1 CC6 118.849 1.50 +YOK NA CC1 CC6 123.292 1.87 +YOK CC5 CC6 CC1 121.638 1.50 +YOK CC5 CC6 HC6 119.548 1.50 +YOK CC1 CC6 HC6 118.809 1.50 +YOK OA FE NB 90.685 6.182 +YOK OA FE NA 90.685 6.182 +YOK OA FE OB 91.542 6.647 +YOK NB FE NA 86.862 7.204 +YOK NB FE OB 90.685 6.182 +YOK NA FE OB 170.445 8.569 loop_ _chem_comp_tor.comp_id @@ -296,112 +346,145 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOK var_1 O2A CGA CBA CAA -0.008 20.000 3 -YOK var_2 CGA CBA CAA CC5 -179.960 20.000 3 -YOK var_3 CBA CAA CC5 CC6 -90.086 20.000 2 -YOK CONST_1 CAA CC5 CC4 CC3 180.000 0.000 0 -YOK CONST_2 CAA CC5 CC6 CC1 180.000 0.000 0 -YOK CONST_3 CC5 CC6 CC1 NA 180.000 0.000 0 -YOK CONST_4 CC6 CC1 CC2 CC3 0.000 0.000 0 -YOK var_4 CC1 CC2 NB CB 180.000 20.000 1 -YOK CONST_5 CC1 CC2 CC3 CC4 0.000 0.000 0 -YOK CONST_6 CC2 CC3 CC4 CC5 0.000 0.000 0 -YOK var_5 CC6 CC1 NA FE 180.000 20.000 1 -YOK var_6 CC1 NA CA CA1 180.000 20.000 1 -YOK var_7 NA CA CA1 CA2 0.000 20.000 1 -YOK CONST_7 CA CA1 CA6 CA5 180.000 0.000 0 -YOK CONST_8 CA1 CA6 CA5 CA4 0.000 0.000 0 -YOK CONST_9 CA6 CA5 CA4 CA3 0.000 0.000 0 -YOK CONST_10 CA5 CA4 CA3 CA2 0.000 0.000 0 -YOK CONST_11 CA CA1 CA2 OA 0.000 0.000 0 -YOK CONST_12 CA1 CA2 CA3 CA4 0.000 0.000 0 -YOK var_8 CA1 CA2 OA FE 0.000 20.000 1 -YOK var_9 CC1 NA FE NB 0.000 20.000 1 -YOK var_10 CA2 OA FE NA 0.000 20.000 1 -YOK var_11 CB2 OB FE NB 0.000 20.000 1 -YOK var_12 FE OB CB2 CB3 180.000 20.000 1 -YOK CONST_13 OB CB2 CB1 CB6 180.000 0.000 0 -YOK CONST_14 OB CB2 CB3 CB4 180.000 0.000 0 -YOK CONST_15 CB2 CB3 CB4 CB5 0.000 0.000 0 -YOK CONST_16 CB3 CB4 CB5 CB6 0.000 0.000 0 -YOK CONST_17 CB4 CB5 CB6 CB1 0.000 0.000 0 -YOK CONST_18 CB5 CB6 CB1 CB 180.000 0.000 0 -YOK var_13 CB6 CB1 CB NB 180.000 20.000 1 -YOK var_14 CB1 CB NB CC2 180.000 20.000 1 -YOK var_15 CC2 NB FE NA 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -YOK chir_01 FE NA OB NB cross2 +YOK const_21 CB6 CB1 CB2 CB3 0.000 0.0 1 +YOK const_24 CB CB1 CB2 OB 0.000 0.0 1 +YOK const_69 CB1 CB2 CB3 CB4 0.000 0.0 1 +YOK const_72 OB CB2 CB3 HB3 0.000 0.0 1 +YOK const_25 CB2 CB1 CB6 CB5 0.000 0.0 1 +YOK const_28 CB CB1 CB6 HB6 0.000 0.0 1 +YOK sp2_sp2_73 NB CB CB1 CB2 180.000 5.0 2 +YOK sp2_sp2_76 HB CB CB1 CB6 180.000 5.0 2 +YOK const_29 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOK const_32 HB5 CB5 CB6 HB6 0.000 0.0 1 +YOK const_33 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOK const_36 HB4 CB4 CB5 HB5 0.000 0.0 1 +YOK const_37 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOK const_40 HB3 CB3 CB4 HB4 0.000 0.0 1 +YOK const_sp2_sp2_1 CA1 CA2 CA3 CA4 0.000 0.0 1 +YOK const_sp2_sp2_4 OA CA2 CA3 HA3 0.000 0.0 1 +YOK const_77 CA6 CA1 CA2 CA3 0.000 0.0 1 +YOK const_80 CA CA1 CA2 OA 0.000 0.0 1 +YOK sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +YOK const_sp2_sp2_5 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOK const_sp2_sp2_8 HA3 CA3 CA4 HA4 0.000 0.0 1 +YOK const_sp2_sp2_9 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOK const_12 HA4 CA4 CA5 HA5 0.000 0.0 1 +YOK const_13 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOK const_16 HA5 CA5 CA6 HA6 0.000 0.0 1 +YOK const_17 CA2 CA1 CA6 CA5 0.000 0.0 1 +YOK const_20 CA CA1 CA6 HA6 0.000 0.0 1 +YOK sp2_sp2_81 NA CA CA1 CA2 180.000 5.0 2 +YOK sp2_sp2_84 HA CA CA1 CA6 180.000 5.0 2 +YOK sp2_sp2_85 CA1 CA NA CC1 180.000 5.0 2 +YOK sp2_sp2_87 CC2 CC1 NA CA 180.000 5.0 2 +YOK const_57 CC2 CC1 CC6 CC5 0.000 0.0 1 +YOK const_60 NA CC1 CC6 HC6 0.000 0.0 1 +YOK sp3_sp3_1 CC5 CAA CBA CGA 180.000 10.0 3 +YOK sp2_sp3_8 CC4 CC5 CAA CBA -90.000 20.0 6 +YOK const_61 CC4 CC5 CC6 CC1 0.000 0.0 1 +YOK const_64 CAA CC5 CC6 HC6 0.000 0.0 1 +YOK const_41 CC3 CC4 CC5 CC6 0.000 0.0 1 +YOK const_44 HC4 CC4 CC5 CAA 0.000 0.0 1 +YOK const_45 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOK const_48 HC3 CC3 CC4 HC4 0.000 0.0 1 +YOK const_49 CC1 CC2 CC3 CC4 0.000 0.0 1 +YOK const_52 NB CC2 CC3 HC3 0.000 0.0 1 +YOK const_53 CC6 CC1 CC2 CC3 0.000 0.0 1 +YOK const_56 NA CC1 CC2 NB 0.000 0.0 1 +YOK sp2_sp2_65 CC3 CC2 NB CB 180.000 5.0 2 +YOK sp2_sp2_67 CB1 CB NB CC2 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YOK plan-1 CGA 0.020 -YOK plan-1 O1A 0.020 -YOK plan-1 O2A 0.020 -YOK plan-1 CBA 0.020 -YOK plan-2 CC5 0.020 -YOK plan-2 CAA 0.020 -YOK plan-2 CC4 0.020 -YOK plan-2 CC6 0.020 -YOK plan-2 CC3 0.020 -YOK plan-2 CC2 0.020 -YOK plan-2 CC1 0.020 -YOK plan-2 HC4 0.020 -YOK plan-2 HC3 0.020 -YOK plan-2 NB 0.020 -YOK plan-2 NA 0.020 -YOK plan-2 HC6 0.020 -YOK plan-3 NB 0.020 +YOK plan-1 CB 0.020 +YOK plan-1 CB1 0.020 +YOK plan-1 CB2 0.020 +YOK plan-1 CB3 0.020 +YOK plan-1 CB4 0.020 +YOK plan-1 CB5 0.020 +YOK plan-1 CB6 0.020 +YOK plan-1 HB3 0.020 +YOK plan-1 HB4 0.020 +YOK plan-1 HB5 0.020 +YOK plan-1 HB6 0.020 +YOK plan-1 OB 0.020 +YOK plan-2 CA 0.020 +YOK plan-2 CA1 0.020 +YOK plan-2 CA2 0.020 +YOK plan-2 CA3 0.020 +YOK plan-2 CA4 0.020 +YOK plan-2 CA5 0.020 +YOK plan-2 CA6 0.020 +YOK plan-2 HA3 0.020 +YOK plan-2 HA4 0.020 +YOK plan-2 HA5 0.020 +YOK plan-2 HA6 0.020 +YOK plan-2 OA 0.020 +YOK plan-3 CAA 0.020 +YOK plan-3 CC1 0.020 YOK plan-3 CC2 0.020 -YOK plan-3 FE 0.020 -YOK plan-3 CB 0.020 -YOK plan-3 HB 0.020 -YOK plan-4 CB2 0.020 -YOK plan-4 OB 0.020 -YOK plan-4 CB1 0.020 -YOK plan-4 CB3 0.020 -YOK plan-4 CB6 0.020 -YOK plan-4 CB5 0.020 -YOK plan-4 CB4 0.020 -YOK plan-4 CB 0.020 -YOK plan-4 HB6 0.020 -YOK plan-4 HB5 0.020 -YOK plan-4 HB4 0.020 -YOK plan-4 HB3 0.020 -YOK plan-4 HB 0.020 -YOK plan-5 CB 0.020 -YOK plan-5 NB 0.020 +YOK plan-3 CC3 0.020 +YOK plan-3 CC4 0.020 +YOK plan-3 CC5 0.020 +YOK plan-3 CC6 0.020 +YOK plan-3 HC3 0.020 +YOK plan-3 HC4 0.020 +YOK plan-3 HC6 0.020 +YOK plan-3 NA 0.020 +YOK plan-3 NB 0.020 +YOK plan-4 CBA 0.020 +YOK plan-4 CGA 0.020 +YOK plan-4 O1A 0.020 +YOK plan-4 O2A 0.020 +YOK plan-5 CB 0.020 YOK plan-5 CB1 0.020 -YOK plan-5 HB 0.020 -YOK plan-6 CA2 0.020 -YOK plan-6 OA 0.020 -YOK plan-6 CA3 0.020 +YOK plan-5 HB 0.020 +YOK plan-5 NB 0.020 +YOK plan-6 CA 0.020 YOK plan-6 CA1 0.020 -YOK plan-6 CA4 0.020 -YOK plan-6 CA5 0.020 -YOK plan-6 CA6 0.020 -YOK plan-6 HA3 0.020 -YOK plan-6 HA4 0.020 -YOK plan-6 HA5 0.020 -YOK plan-6 HA6 0.020 -YOK plan-6 CA 0.020 -YOK plan-6 HA 0.020 -YOK plan-7 CA 0.020 -YOK plan-7 CA1 0.020 -YOK plan-7 NA 0.020 -YOK plan-7 HA 0.020 -YOK plan-8 NA 0.020 -YOK plan-8 FE 0.020 -YOK plan-8 CA 0.020 -YOK plan-8 CC1 0.020 -YOK plan-8 HA 0.020 +YOK plan-6 HA 0.020 +YOK plan-6 NA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YOK ring-1 CB2 YES +YOK ring-1 CB1 YES +YOK ring-1 CB6 YES +YOK ring-1 CB5 YES +YOK ring-1 CB4 YES +YOK ring-1 CB3 YES +YOK ring-2 CA2 YES +YOK ring-2 CA3 YES +YOK ring-2 CA4 YES +YOK ring-2 CA5 YES +YOK ring-2 CA6 YES +YOK ring-2 CA1 YES +YOK ring-3 CC5 YES +YOK ring-3 CC4 YES +YOK ring-3 CC3 YES +YOK ring-3 CC2 YES +YOK ring-3 CC1 YES +YOK ring-3 CC6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YOK acedrg 290 "dictionary generator" +YOK acedrg_database 12 "data source" +YOK rdkit 2019.09.1 "Chemoinformatics tool" +YOK servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +YOK servalcat 0.4.62 'optimization tool' diff --git a/y/YOL.cif b/y/YOL.cif index 50ab66b598..9671e9102a 100644 --- a/y/YOL.cif +++ b/y/YOL.cif @@ -7,59 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YOL YOL '"[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(' NON-POLYMER 41 28 . +YOL YOL "[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 40 27 . data_comp_YOL + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOL O1A O OC -0.500 0.000 0.000 0.000 -YOL CAA C C 0.000 -0.548 1.124 0.011 -YOL O2A O OC -0.500 0.151 2.162 0.016 -YOL CC5 C CR6 0.000 -2.020 1.228 0.019 -YOL CC4 C CR16 0.000 -2.635 2.486 0.031 -YOL HC4 H H 0.000 -2.029 3.383 0.037 -YOL CC3 C CR16 0.000 -3.991 2.583 0.034 -YOL HC3 H H 0.000 -4.457 3.560 0.043 -YOL CC2 C CR6 0.000 -4.800 1.420 0.025 -YOL NB N N 1.000 -6.169 1.431 0.017 -YOL CB C C1 0.000 -6.912 2.497 0.005 -YOL HB H H 0.000 -6.406 3.448 0.007 -YOL CB1 C CR6 0.000 -8.368 2.519 -0.010 -YOL CB6 C CR16 0.000 -9.027 3.759 -0.024 -YOL HB6 H H 0.000 -8.451 4.676 -0.021 -YOL CB5 C CR16 0.000 -10.401 3.812 -0.042 -YOL HB5 H H 0.000 -10.906 4.770 -0.054 -YOL CB4 C CR16 0.000 -11.139 2.639 -0.045 -YOL HB4 H H 0.000 -12.221 2.684 -0.059 -YOL CB3 C CR16 0.000 -10.504 1.416 -0.030 -YOL HB3 H H 0.000 -11.093 0.507 -0.032 -YOL CB2 C CR6 0.000 -9.110 1.335 -0.012 -YOL OB O O2 0.000 -8.555 0.126 0.002 -YOL FE FE FE 0.000 -6.833 -0.314 0.020 -YOL NA N N 1.000 -5.060 -0.901 0.018 -YOL CC1 C CR6 0.000 -4.204 0.171 0.019 -YOL CC6 C CR16 0.000 -2.798 0.076 0.014 -YOL HC6 H H 0.000 -2.322 -0.897 0.007 -YOL OA O O2 0.000 -7.581 -1.927 0.006 -YOL CA2 C CR6 0.000 -8.851 -2.300 -0.129 -YOL CA1 C CR6 0.000 -9.900 -1.393 -0.297 -YOL CA C C1 0.000 -9.661 0.044 -0.334 -YOL HA H H 0.000 -10.268 0.931 -0.409 -YOL CA3 C CR16 0.000 -9.140 -3.666 -0.099 -YOL HA3 H H 0.000 -8.337 -4.380 0.031 -YOL CA4 C CR16 0.000 -10.436 -4.114 -0.234 -YOL HA4 H H 0.000 -10.644 -5.177 -0.210 -YOL CA5 C CR16 0.000 -11.476 -3.214 -0.401 -YOL HA5 H H 0.000 -12.493 -3.573 -0.507 -YOL CA6 C CR16 0.000 -11.216 -1.863 -0.433 -YOL HA6 H H 0.000 -12.029 -1.160 -0.564 +YOL FE FE FE FE 2.00 -2.284 12.316 35.913 +YOL O2A O2A O OC -1 -4.912 11.488 42.985 +YOL CAA CAA C C 0 -4.218 12.342 42.380 +YOL O1A O1A O O 0 -4.011 13.508 42.794 +YOL CC5 CC5 C CR6 0 -3.591 11.937 41.068 +YOL CC6 CC6 C CR16 0 -4.079 12.458 39.877 +YOL CC1 CC1 C CR6 0 -3.496 12.099 38.641 +YOL CC2 CC2 C CR6 0 -2.431 11.186 38.635 +YOL CC3 CC3 C CR16 0 -1.952 10.674 39.843 +YOL CC4 CC4 C CR16 0 -2.529 11.044 41.040 +YOL NA NA N N 0 -3.920 12.565 37.374 +YOL CA CA C C1 0 -4.142 13.776 37.032 +YOL CA1 CA1 C CR6 0 -4.407 14.148 35.657 +YOL CA6 CA6 C CR16 0 -4.938 15.418 35.366 +YOL CA5 CA5 C CR16 0 -5.216 15.795 34.068 +YOL CA4 CA4 C CR16 0 -4.983 14.917 33.038 +YOL CA3 CA3 C CR16 0 -4.472 13.657 33.289 +YOL CA2 CA2 C CR6 0 -4.179 13.230 34.610 +YOL OA OA O OC -1 -3.701 12.078 34.844 +YOL OB OB O OC -1 -0.962 11.613 34.928 +YOL CB2 CB2 C CR6 0 -0.786 10.370 34.733 +YOL CB3 CB3 C CR16 0 -0.125 9.954 33.546 +YOL CB4 CB4 C CR16 0 0.104 8.618 33.277 +YOL CB5 CB5 C CR16 0 -0.299 7.651 34.161 +YOL CB6 CB6 C CR16 0 -0.944 8.014 35.325 +YOL CB1 CB1 C CR6 0 -1.185 9.364 35.643 +YOL CB CB C C1 0 -1.868 9.680 36.881 +YOL NB NB N N 0 -1.905 10.862 37.362 +YOL HC6 HC6 H H 0 -4.795 13.067 39.880 +YOL HC3 HC3 H H 0 -1.227 10.060 39.834 +YOL HC4 HC4 H H 0 -2.196 10.686 41.845 +YOL HA HA H H 0 -4.194 14.441 37.699 +YOL HA6 HA6 H H 0 -5.098 16.022 36.071 +YOL HA5 HA5 H H 0 -5.564 16.654 33.890 +YOL HA4 HA4 H H 0 -5.173 15.173 32.149 +YOL HA3 HA3 H H 0 -4.317 13.065 32.575 +YOL HB3 HB3 H H 0 0.157 10.608 32.931 +YOL HB4 HB4 H H 0 0.542 8.373 32.478 +YOL HB5 HB5 H H 0 -0.141 6.741 33.973 +YOL HB6 HB6 H H 0 -1.215 7.346 35.932 +YOL HB HB H H 0 -2.244 8.972 37.380 loop_ _chem_comp_tree.comp_id @@ -69,107 +71,153 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type YOL O1A n/a CAA START YOL CAA O1A CC5 . -YOL O2A CAA . . +YOL O2A CAA . . YOL CC5 CAA CC4 . YOL CC4 CC5 CC3 . -YOL HC4 CC4 . . +YOL HC4 CC4 . . YOL CC3 CC4 CC2 . -YOL HC3 CC3 . . -YOL CC2 CC3 NB . -YOL NB CC2 FE . -YOL CB NB CB1 . -YOL HB CB . . -YOL CB1 CB CB2 . +YOL HC3 CC3 . . +YOL CC2 CC3 NB . +YOL NB CC2 FE . +YOL CB NB CB1 . +YOL HB CB . . +YOL CB1 CB CB2 . YOL CB6 CB1 CB5 . -YOL HB6 CB6 . . +YOL HB6 CB6 . . YOL CB5 CB6 CB4 . -YOL HB5 CB5 . . +YOL HB5 CB5 . . YOL CB4 CB5 CB3 . -YOL HB4 CB4 . . +YOL HB4 CB4 . . YOL CB3 CB4 HB3 . -YOL HB3 CB3 . . -YOL CB2 CB1 OB . -YOL OB CB2 . . -YOL FE NB OA . -YOL NA FE CC1 . -YOL CC1 NA CC6 . +YOL HB3 CB3 . . +YOL CB2 CB1 OB . +YOL OB CB2 . . +YOL FE NB OA . +YOL NA FE CC1 . +YOL CC1 NA CC6 . YOL CC6 CC1 HC6 . -YOL HC6 CC6 . . -YOL OA FE CA2 . -YOL CA2 OA CA3 . -YOL CA1 CA2 CA . -YOL CA CA1 HA . -YOL HA CA . . +YOL HC6 CC6 . . +YOL OA FE CA2 . +YOL CA2 OA CA3 . +YOL CA1 CA2 CA . +YOL CA CA1 HA . +YOL HA CA . . YOL CA3 CA2 CA4 . -YOL HA3 CA3 . . +YOL HA3 CA3 . . YOL CA4 CA3 CA5 . -YOL HA4 CA4 . . +YOL HA4 CA4 . . YOL CA5 CA4 CA6 . -YOL HA5 CA5 . . +YOL HA5 CA5 . . YOL CA6 CA5 HA6 . -YOL HA6 CA6 . END -YOL CC5 CC6 . ADD -YOL CC1 CC2 . ADD -YOL NA CA . ADD -YOL CA1 CA6 . ADD -YOL FE OB . ADD -YOL CB2 CB3 . ADD +YOL HA6 CA6 . END +YOL CC5 CC6 . ADD +YOL CC1 CC2 . ADD +YOL NA CA . ADD +YOL CA1 CA6 . ADD +YOL FE OB . ADD +YOL CB2 CB3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YOL O2A O(CC[6a]O) +YOL CAA C(C[6a]C[6a]2)(O)2 +YOL O1A O(CC[6a]O) +YOL CC5 C[6a](C[6a]C[6a]H)2(COO){1|C<3>,1|H<1>,1|N<2>} +YOL CC6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +YOL CC1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +YOL CC2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +YOL CC3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +YOL CC4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +YOL NA N(C[6a]C[6a]2)(CC[6a]H) +YOL CA C(C[6a]C[6a]2)(NC[6a])(H) +YOL CA1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOL CA6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOL CA5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOL CA4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOL CA3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOL CA2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOL OA O(C[6a]C[6a]2) +YOL OB O(C[6a]C[6a]2) +YOL CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOL CB3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOL CB4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOL CB5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOL CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOL CB1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOL CB C(C[6a]C[6a]2)(NC[6a])(H) +YOL NB N(C[6a]C[6a]2)(CC[6a]H) +YOL HC6 H(C[6a]C[6a]2) +YOL HC3 H(C[6a]C[6a]2) +YOL HC4 H(C[6a]C[6a]2) +YOL HA H(CC[6a]N) +YOL HA6 H(C[6a]C[6a]2) +YOL HA5 H(C[6a]C[6a]2) +YOL HA4 H(C[6a]C[6a]2) +YOL HA3 H(C[6a]C[6a]2) +YOL HB3 H(C[6a]C[6a]2) +YOL HB4 H(C[6a]C[6a]2) +YOL HB5 H(C[6a]C[6a]2) +YOL HB6 H(C[6a]C[6a]2) +YOL HB H(CC[6a]N) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOL O2A CAA deloc 1.250 0.020 1.250 0.020 -YOL CAA O1A deloc 1.250 0.020 1.250 0.020 -YOL CC5 CAA single 1.500 0.020 1.500 0.020 -YOL CC5 CC6 single 1.390 0.020 1.390 0.020 -YOL CC4 CC5 double 1.390 0.020 1.390 0.020 -YOL CC6 CC1 double 1.390 0.020 1.390 0.020 -YOL HC6 CC6 single 1.082 0.013 0.975 0.010 -YOL CC1 CC2 single 1.487 0.020 1.487 0.020 -YOL CC1 NA single 1.400 0.020 1.400 0.020 -YOL CC2 CC3 double 1.390 0.020 1.390 0.020 -YOL NB CC2 single 1.400 0.020 1.400 0.020 -YOL CC3 CC4 single 1.390 0.020 1.390 0.020 -YOL HC3 CC3 single 1.082 0.013 0.975 0.010 -YOL HC4 CC4 single 1.082 0.013 0.975 0.010 -YOL NA CA double 1.260 0.020 1.260 0.020 -YOL NA FE single 1.855 0.020 1.855 0.020 -YOL CA CA1 single 1.480 0.020 1.480 0.020 -YOL HA CA single 1.082 0.013 0.975 0.010 -YOL CA1 CA6 double 1.390 0.020 1.390 0.020 -YOL CA1 CA2 single 1.487 0.020 1.487 0.020 -YOL CA6 CA5 single 1.390 0.020 1.390 0.020 -YOL HA6 CA6 single 1.082 0.013 0.975 0.010 -YOL CA5 CA4 double 1.390 0.020 1.390 0.020 -YOL HA5 CA5 single 1.082 0.013 0.975 0.010 -YOL CA4 CA3 single 1.390 0.020 1.390 0.020 -YOL HA4 CA4 single 1.082 0.013 0.975 0.010 -YOL CA3 CA2 double 1.390 0.020 1.390 0.020 -YOL HA3 CA3 single 1.082 0.013 0.975 0.010 -YOL CA2 OA single 1.370 0.020 1.370 0.020 -YOL OA FE single 1.870 0.020 1.870 0.020 -YOL FE OB single 1.870 0.020 1.870 0.020 -YOL FE NB single 1.855 0.020 1.855 0.020 -YOL OB CB2 single 1.370 0.020 1.370 0.020 -YOL CB2 CB3 double 1.390 0.020 1.390 0.020 -YOL CB2 CB1 single 1.487 0.020 1.487 0.020 -YOL CB3 CB4 single 1.390 0.020 1.390 0.020 -YOL HB3 CB3 single 1.082 0.013 0.975 0.010 -YOL CB4 CB5 double 1.390 0.020 1.390 0.020 -YOL HB4 CB4 single 1.082 0.013 0.975 0.010 -YOL CB5 CB6 single 1.390 0.020 1.390 0.020 -YOL HB5 CB5 single 1.082 0.013 0.975 0.010 -YOL CB6 CB1 double 1.390 0.020 1.390 0.020 -YOL HB6 CB6 single 1.082 0.013 0.975 0.010 -YOL CB1 CB single 1.480 0.020 1.480 0.020 -YOL CB NB double 1.260 0.020 1.260 0.020 -YOL HB CB single 1.082 0.013 0.975 0.010 +YOL NA FE SING n 2.15 0.08 2.15 0.08 +YOL OA FE SING n 1.79 0.01 1.79 0.01 +YOL FE OB SING n 1.79 0.01 1.79 0.01 +YOL FE NB SING n 2.15 0.08 2.15 0.08 +YOL O2A CAA SINGLE n 1.255 0.0175 1.255 0.0175 +YOL CAA O1A DOUBLE n 1.255 0.0175 1.255 0.0175 +YOL CAA CC5 SINGLE n 1.510 0.0108 1.510 0.0108 +YOL CC5 CC6 DOUBLE y 1.389 0.0100 1.389 0.0100 +YOL CC5 CC4 SINGLE y 1.388 0.0111 1.388 0.0111 +YOL CC6 CC1 SINGLE y 1.408 0.0200 1.408 0.0200 +YOL CC1 CC2 DOUBLE y 1.404 0.0100 1.404 0.0100 +YOL CC1 NA SINGLE n 1.413 0.0100 1.413 0.0100 +YOL CC2 CC3 SINGLE y 1.395 0.0100 1.395 0.0100 +YOL CC2 NB SINGLE n 1.413 0.0100 1.413 0.0100 +YOL CC3 CC4 DOUBLE y 1.379 0.0100 1.379 0.0100 +YOL NA CA DOUBLE n 1.275 0.0131 1.275 0.0131 +YOL CA CA1 SINGLE n 1.446 0.0123 1.446 0.0123 +YOL CA1 CA6 DOUBLE y 1.407 0.0112 1.407 0.0112 +YOL CA1 CA2 SINGLE y 1.406 0.0129 1.406 0.0129 +YOL CA6 CA5 SINGLE y 1.382 0.0111 1.382 0.0111 +YOL CA5 CA4 DOUBLE y 1.376 0.0151 1.376 0.0151 +YOL CA4 CA3 SINGLE y 1.382 0.0125 1.382 0.0125 +YOL CA3 CA2 DOUBLE y 1.413 0.0200 1.413 0.0200 +YOL CA2 OA SINGLE n 1.259 0.0200 1.259 0.0200 +YOL OB CB2 SINGLE n 1.259 0.0200 1.259 0.0200 +YOL CB2 CB3 DOUBLE y 1.413 0.0200 1.413 0.0200 +YOL CB2 CB1 SINGLE y 1.406 0.0129 1.406 0.0129 +YOL CB3 CB4 SINGLE y 1.382 0.0125 1.382 0.0125 +YOL CB4 CB5 DOUBLE y 1.376 0.0151 1.376 0.0151 +YOL CB5 CB6 SINGLE y 1.382 0.0111 1.382 0.0111 +YOL CB6 CB1 DOUBLE y 1.407 0.0112 1.407 0.0112 +YOL CB1 CB SINGLE n 1.446 0.0123 1.446 0.0123 +YOL CB NB DOUBLE n 1.275 0.0131 1.275 0.0131 +YOL CC6 HC6 SINGLE n 1.085 0.0150 0.940 0.0194 +YOL CC3 HC3 SINGLE n 1.085 0.0150 0.950 0.0100 +YOL CC4 HC4 SINGLE n 1.085 0.0150 0.942 0.0169 +YOL CA HA SINGLE n 1.085 0.0150 0.942 0.0200 +YOL CA6 HA6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOL CA5 HA5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOL CA4 HA4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOL CA3 HA3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOL CB3 HB3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOL CB4 HB4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOL CB5 HB5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOL CB6 HB6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOL CB HB SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -178,83 +226,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOL O1A CAA O2A 123.000 3.000 -YOL O1A CAA CC5 120.000 3.000 -YOL O2A CAA CC5 120.000 3.000 -YOL CAA CC5 CC4 120.000 3.000 -YOL CAA CC5 CC6 120.000 3.000 -YOL CC4 CC5 CC6 120.000 3.000 -YOL CC5 CC4 HC4 120.000 3.000 -YOL CC5 CC4 CC3 120.000 3.000 -YOL HC4 CC4 CC3 120.000 3.000 -YOL CC4 CC3 HC3 120.000 3.000 -YOL CC4 CC3 CC2 120.000 3.000 -YOL HC3 CC3 CC2 120.000 3.000 -YOL CC3 CC2 NB 120.000 3.000 -YOL CC3 CC2 CC1 120.000 3.000 -YOL NB CC2 CC1 120.000 3.000 -YOL CC2 NB CB 120.000 3.000 -YOL CC2 NB FE 120.000 3.000 -YOL CB NB FE 120.000 3.000 -YOL NB CB HB 120.000 3.000 -YOL NB CB CB1 120.000 3.000 -YOL HB CB CB1 120.000 3.000 -YOL CB CB1 CB6 120.000 3.000 -YOL CB CB1 CB2 120.000 3.000 -YOL CB6 CB1 CB2 120.000 3.000 -YOL CB1 CB6 HB6 120.000 3.000 -YOL CB1 CB6 CB5 120.000 3.000 -YOL HB6 CB6 CB5 120.000 3.000 -YOL CB6 CB5 HB5 120.000 3.000 -YOL CB6 CB5 CB4 120.000 3.000 -YOL HB5 CB5 CB4 120.000 3.000 -YOL CB5 CB4 HB4 120.000 3.000 -YOL CB5 CB4 CB3 120.000 3.000 -YOL HB4 CB4 CB3 120.000 3.000 -YOL CB4 CB3 HB3 120.000 3.000 -YOL CB4 CB3 CB2 120.000 3.000 -YOL HB3 CB3 CB2 120.000 3.000 -YOL CB1 CB2 OB 120.000 3.000 -YOL CB1 CB2 CB3 120.000 3.000 -YOL OB CB2 CB3 120.000 3.000 -YOL CB2 OB FE 120.000 3.000 -YOL NB FE NA 90.000 3.000 -YOL NB FE OA 180.000 3.000 -YOL NB FE OB 90.000 3.000 -YOL NA FE OA 90.000 3.000 -YOL NA FE OB 180.000 3.000 -YOL OA FE OB 90.000 3.000 -YOL FE NA CC1 120.000 3.000 -YOL FE NA CA 120.000 3.000 -YOL CC1 NA CA 120.000 3.000 -YOL NA CC1 CC6 120.000 3.000 -YOL NA CC1 CC2 120.000 3.000 -YOL CC6 CC1 CC2 120.000 3.000 -YOL CC1 CC6 HC6 120.000 3.000 -YOL CC1 CC6 CC5 120.000 3.000 -YOL HC6 CC6 CC5 120.000 3.000 -YOL FE OA CA2 120.000 3.000 -YOL OA CA2 CA1 120.000 3.000 -YOL OA CA2 CA3 120.000 3.000 -YOL CA1 CA2 CA3 120.000 3.000 -YOL CA2 CA1 CA 120.000 3.000 -YOL CA2 CA1 CA6 120.000 3.000 -YOL CA CA1 CA6 120.000 3.000 -YOL CA1 CA HA 120.000 3.000 -YOL CA1 CA NA 120.000 3.000 -YOL HA CA NA 120.000 3.000 -YOL CA2 CA3 HA3 120.000 3.000 -YOL CA2 CA3 CA4 120.000 3.000 -YOL HA3 CA3 CA4 120.000 3.000 -YOL CA3 CA4 HA4 120.000 3.000 -YOL CA3 CA4 CA5 120.000 3.000 -YOL HA4 CA4 CA5 120.000 3.000 -YOL CA4 CA5 HA5 120.000 3.000 -YOL CA4 CA5 CA6 120.000 3.000 -YOL HA5 CA5 CA6 120.000 3.000 -YOL CA5 CA6 HA6 120.000 3.000 -YOL CA5 CA6 CA1 120.000 3.000 -YOL HA6 CA6 CA1 120.000 3.000 +YOL FE OA CA2 109.47 5.0 +YOL FE OB CB2 109.47 5.0 +YOL O2A CAA O1A 124.364 2.43 +YOL O2A CAA CC5 117.818 1.93 +YOL O1A CAA CC5 117.818 1.93 +YOL CAA CC5 CC6 119.840 1.50 +YOL CAA CC5 CC4 120.399 1.50 +YOL CC6 CC5 CC4 119.760 1.50 +YOL CC5 CC6 CC1 120.904 1.50 +YOL CC5 CC6 HC6 120.393 1.50 +YOL CC1 CC6 HC6 118.703 1.50 +YOL CC6 CC1 CC2 118.802 1.50 +YOL CC6 CC1 NA 123.316 1.87 +YOL CC2 CC1 NA 117.882 3.00 +YOL CC1 CC2 CC3 119.294 1.97 +YOL CC1 CC2 NB 117.780 3.00 +YOL CC3 CC2 NB 122.926 2.37 +YOL CC2 CC3 CC4 120.470 1.50 +YOL CC2 CC3 HC3 119.364 1.50 +YOL CC4 CC3 HC3 120.166 1.50 +YOL CC5 CC4 CC3 120.770 1.50 +YOL CC5 CC4 HC4 119.831 1.50 +YOL CC3 CC4 HC4 119.400 1.50 +YOL CC1 NA CA 120.738 3.00 +YOL NA CA CA1 121.984 1.50 +YOL NA CA HA 119.262 1.79 +YOL CA1 CA HA 118.753 1.73 +YOL CA CA1 CA6 120.197 1.50 +YOL CA CA1 CA2 120.236 3.00 +YOL CA6 CA1 CA2 119.568 2.74 +YOL CA1 CA6 CA5 121.425 1.50 +YOL CA1 CA6 HA6 119.072 1.50 +YOL CA5 CA6 HA6 119.503 1.50 +YOL CA6 CA5 CA4 120.298 1.50 +YOL CA6 CA5 HA5 119.796 1.50 +YOL CA4 CA5 HA5 119.906 1.50 +YOL CA5 CA4 CA3 120.755 1.50 +YOL CA5 CA4 HA4 119.818 1.50 +YOL CA3 CA4 HA4 119.428 1.50 +YOL CA4 CA3 CA2 121.008 1.50 +YOL CA4 CA3 HA3 119.911 1.50 +YOL CA2 CA3 HA3 119.081 1.50 +YOL CA1 CA2 CA3 116.947 1.50 +YOL CA1 CA2 OA 121.741 2.77 +YOL CA3 CA2 OA 121.312 2.94 +YOL OB CB2 CB3 121.312 2.94 +YOL OB CB2 CB1 121.741 2.77 +YOL CB3 CB2 CB1 116.947 1.50 +YOL CB2 CB3 CB4 121.008 1.50 +YOL CB2 CB3 HB3 119.081 1.50 +YOL CB4 CB3 HB3 119.911 1.50 +YOL CB3 CB4 CB5 120.755 1.50 +YOL CB3 CB4 HB4 119.428 1.50 +YOL CB5 CB4 HB4 119.818 1.50 +YOL CB4 CB5 CB6 120.298 1.50 +YOL CB4 CB5 HB5 119.906 1.50 +YOL CB6 CB5 HB5 119.796 1.50 +YOL CB5 CB6 CB1 121.425 1.50 +YOL CB5 CB6 HB6 119.503 1.50 +YOL CB1 CB6 HB6 119.072 1.50 +YOL CB2 CB1 CB6 119.568 2.74 +YOL CB2 CB1 CB 120.236 3.00 +YOL CB6 CB1 CB 120.197 1.50 +YOL CB1 CB NB 121.984 1.50 +YOL CB1 CB HB 118.753 1.73 +YOL NB CB HB 119.262 1.79 +YOL CC2 NB CB 120.738 3.00 +YOL OA FE NA 90.685 6.182 +YOL OA FE NB 90.685 6.182 +YOL OA FE OB 91.542 6.647 +YOL NA FE NB 86.862 7.204 +YOL NA FE OB 170.445 8.569 +YOL NB FE OB 90.685 6.182 loop_ _chem_comp_tor.comp_id @@ -266,110 +310,144 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOL var_1 O1A CAA CC5 CC4 -180.000 20.000 1 -YOL CONST_1 CAA CC5 CC6 CC1 180.000 0.000 0 -YOL CONST_2 CAA CC5 CC4 CC3 180.000 0.000 0 -YOL CONST_3 CC5 CC4 CC3 CC2 0.000 0.000 0 -YOL CONST_4 CC4 CC3 CC2 NB 180.000 0.000 0 -YOL var_2 CC3 CC2 NB FE 180.000 20.000 1 -YOL var_3 CC2 NB CB CB1 180.000 20.000 1 -YOL var_4 NB CB CB1 CB2 0.000 20.000 1 -YOL CONST_5 CB CB1 CB6 CB5 180.000 0.000 0 -YOL CONST_6 CB1 CB6 CB5 CB4 0.000 0.000 0 -YOL CONST_7 CB6 CB5 CB4 CB3 0.000 0.000 0 -YOL CONST_8 CB5 CB4 CB3 CB2 0.000 0.000 0 -YOL CONST_9 CB CB1 CB2 OB 0.000 0.000 0 -YOL CONST_10 CB1 CB2 CB3 CB4 0.000 0.000 0 -YOL var_5 CB1 CB2 OB FE 0.000 20.000 1 -YOL var_6 CC2 NB FE NA 0.000 20.000 1 -YOL var_7 CB2 OB FE NB 0.000 20.000 1 -YOL var_8 CC1 NA FE NB 0.000 20.000 1 -YOL var_9 FE NA CA CA1 0.000 20.000 1 -YOL var_10 FE NA CC1 CC6 180.000 20.000 1 -YOL CONST_11 NA CC1 CC2 CC3 180.000 0.000 0 -YOL CONST_12 NA CC1 CC6 CC5 180.000 0.000 0 -YOL var_11 CA2 OA FE NA 0.000 20.000 1 -YOL var_12 FE OA CA2 CA3 180.000 20.000 1 -YOL CONST_13 OA CA2 CA1 CA 0.000 0.000 0 -YOL CONST_14 CA2 CA1 CA6 CA5 0.000 0.000 0 -YOL var_13 CA2 CA1 CA NA 0.000 20.000 1 -YOL CONST_15 OA CA2 CA3 CA4 180.000 0.000 0 -YOL CONST_16 CA2 CA3 CA4 CA5 0.000 0.000 0 -YOL CONST_17 CA3 CA4 CA5 CA6 0.000 0.000 0 -YOL CONST_18 CA4 CA5 CA6 CA1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -YOL chir_01 FE NB OA NA cross2 +YOL sp2_sp2_75 NA CA CA1 CA6 180.000 5.0 2 +YOL sp2_sp2_78 HA CA CA1 CA2 180.000 5.0 2 +YOL const_sp2_sp2_1 CA2 CA1 CA6 CA5 0.000 0.0 1 +YOL const_sp2_sp2_4 CA CA1 CA6 HA6 0.000 0.0 1 +YOL const_79 CA6 CA1 CA2 CA3 0.000 0.0 1 +YOL const_82 CA CA1 CA2 OA 0.000 0.0 1 +YOL const_sp2_sp2_5 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOL const_sp2_sp2_8 HA5 CA5 CA6 HA6 0.000 0.0 1 +YOL const_sp2_sp2_9 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOL const_12 HA4 CA4 CA5 HA5 0.000 0.0 1 +YOL const_13 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOL const_16 HA3 CA3 CA4 HA4 0.000 0.0 1 +YOL const_17 CA1 CA2 CA3 CA4 0.000 0.0 1 +YOL const_20 OA CA2 CA3 HA3 0.000 0.0 1 +YOL const_21 CB1 CB2 CB3 CB4 0.000 0.0 1 +YOL const_24 OB CB2 CB3 HB3 0.000 0.0 1 +YOL const_83 CB6 CB1 CB2 CB3 0.000 0.0 1 +YOL const_86 CB CB1 CB2 OB 0.000 0.0 1 +YOL sp2_sp2_61 O2A CAA CC5 CC6 180.000 5.0 2 +YOL sp2_sp2_64 O1A CAA CC5 CC4 180.000 5.0 2 +YOL const_25 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOL const_28 HB3 CB3 CB4 HB4 0.000 0.0 1 +YOL const_29 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOL const_32 HB4 CB4 CB5 HB5 0.000 0.0 1 +YOL const_33 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOL const_36 HB5 CB5 CB6 HB6 0.000 0.0 1 +YOL const_37 CB2 CB1 CB6 CB5 0.000 0.0 1 +YOL const_40 CB CB1 CB6 HB6 0.000 0.0 1 +YOL sp2_sp2_87 NB CB CB1 CB2 180.000 5.0 2 +YOL sp2_sp2_90 HB CB CB1 CB6 180.000 5.0 2 +YOL sp2_sp2_91 CB1 CB NB CC2 180.000 5.0 2 +YOL const_41 CC4 CC5 CC6 CC1 0.000 0.0 1 +YOL const_44 CAA CC5 CC6 HC6 0.000 0.0 1 +YOL const_65 CC3 CC4 CC5 CC6 0.000 0.0 1 +YOL const_68 HC4 CC4 CC5 CAA 0.000 0.0 1 +YOL const_45 CC2 CC1 CC6 CC5 0.000 0.0 1 +YOL const_48 NA CC1 CC6 HC6 0.000 0.0 1 +YOL const_49 CC6 CC1 CC2 CC3 0.000 0.0 1 +YOL const_52 NA CC1 CC2 NB 0.000 0.0 1 +YOL sp2_sp2_69 CC6 CC1 NA CA 180.000 5.0 2 +YOL sp2_sp2_71 CC1 CC2 NB CB 180.000 5.0 2 +YOL const_53 CC1 CC2 CC3 CC4 0.000 0.0 1 +YOL const_56 NB CC2 CC3 HC3 0.000 0.0 1 +YOL const_57 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOL const_60 HC3 CC3 CC4 HC4 0.000 0.0 1 +YOL sp2_sp2_73 CA1 CA NA CC1 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YOL plan-1 CAA 0.020 -YOL plan-1 O2A 0.020 -YOL plan-1 O1A 0.020 -YOL plan-1 CC5 0.020 -YOL plan-2 CC5 0.020 -YOL plan-2 CAA 0.020 -YOL plan-2 CC6 0.020 -YOL plan-2 CC4 0.020 -YOL plan-2 CC1 0.020 -YOL plan-2 CC2 0.020 -YOL plan-2 CC3 0.020 -YOL plan-2 HC6 0.020 -YOL plan-2 NA 0.020 -YOL plan-2 NB 0.020 -YOL plan-2 HC3 0.020 -YOL plan-2 HC4 0.020 -YOL plan-3 NA 0.020 +YOL plan-1 CA 0.020 +YOL plan-1 CA1 0.020 +YOL plan-1 CA2 0.020 +YOL plan-1 CA3 0.020 +YOL plan-1 CA4 0.020 +YOL plan-1 CA5 0.020 +YOL plan-1 CA6 0.020 +YOL plan-1 HA3 0.020 +YOL plan-1 HA4 0.020 +YOL plan-1 HA5 0.020 +YOL plan-1 HA6 0.020 +YOL plan-1 OA 0.020 +YOL plan-2 CB 0.020 +YOL plan-2 CB1 0.020 +YOL plan-2 CB2 0.020 +YOL plan-2 CB3 0.020 +YOL plan-2 CB4 0.020 +YOL plan-2 CB5 0.020 +YOL plan-2 CB6 0.020 +YOL plan-2 HB3 0.020 +YOL plan-2 HB4 0.020 +YOL plan-2 HB5 0.020 +YOL plan-2 HB6 0.020 +YOL plan-2 OB 0.020 +YOL plan-3 CAA 0.020 YOL plan-3 CC1 0.020 -YOL plan-3 CA 0.020 -YOL plan-3 FE 0.020 -YOL plan-3 HA 0.020 -YOL plan-4 CA 0.020 -YOL plan-4 NA 0.020 -YOL plan-4 CA1 0.020 -YOL plan-4 HA 0.020 +YOL plan-3 CC2 0.020 +YOL plan-3 CC3 0.020 +YOL plan-3 CC4 0.020 +YOL plan-3 CC5 0.020 +YOL plan-3 CC6 0.020 +YOL plan-3 HC3 0.020 +YOL plan-3 HC4 0.020 +YOL plan-3 HC6 0.020 +YOL plan-3 NA 0.020 +YOL plan-3 NB 0.020 +YOL plan-4 CAA 0.020 +YOL plan-4 CC5 0.020 +YOL plan-4 O1A 0.020 +YOL plan-4 O2A 0.020 +YOL plan-5 CA 0.020 YOL plan-5 CA1 0.020 -YOL plan-5 CA 0.020 -YOL plan-5 CA6 0.020 -YOL plan-5 CA2 0.020 -YOL plan-5 CA5 0.020 -YOL plan-5 CA4 0.020 -YOL plan-5 CA3 0.020 -YOL plan-5 HA6 0.020 -YOL plan-5 HA5 0.020 -YOL plan-5 HA4 0.020 -YOL plan-5 HA3 0.020 -YOL plan-5 OA 0.020 -YOL plan-5 HA 0.020 -YOL plan-6 CB2 0.020 -YOL plan-6 OB 0.020 -YOL plan-6 CB3 0.020 +YOL plan-5 HA 0.020 +YOL plan-5 NA 0.020 +YOL plan-6 CB 0.020 YOL plan-6 CB1 0.020 -YOL plan-6 CB4 0.020 -YOL plan-6 CB5 0.020 -YOL plan-6 CB6 0.020 -YOL plan-6 HB3 0.020 -YOL plan-6 HB4 0.020 -YOL plan-6 HB5 0.020 -YOL plan-6 HB6 0.020 -YOL plan-6 CB 0.020 -YOL plan-6 HB 0.020 -YOL plan-7 CB 0.020 -YOL plan-7 CB1 0.020 -YOL plan-7 NB 0.020 -YOL plan-7 HB 0.020 -YOL plan-8 NB 0.020 -YOL plan-8 CC2 0.020 -YOL plan-8 FE 0.020 -YOL plan-8 CB 0.020 -YOL plan-8 HB 0.020 +YOL plan-6 HB 0.020 +YOL plan-6 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YOL ring-1 CA1 YES +YOL ring-1 CA6 YES +YOL ring-1 CA5 YES +YOL ring-1 CA4 YES +YOL ring-1 CA3 YES +YOL ring-1 CA2 YES +YOL ring-2 CB2 YES +YOL ring-2 CB3 YES +YOL ring-2 CB4 YES +YOL ring-2 CB5 YES +YOL ring-2 CB6 YES +YOL ring-2 CB1 YES +YOL ring-3 CC5 YES +YOL ring-3 CC6 YES +YOL ring-3 CC1 YES +YOL ring-3 CC2 YES +YOL ring-3 CC3 YES +YOL ring-3 CC4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YOL acedrg 290 "dictionary generator" +YOL acedrg_database 12 "data source" +YOL rdkit 2019.09.1 "Chemoinformatics tool" +YOL servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +YOL servalcat 0.4.62 'optimization tool' diff --git a/y/YOM.cif b/y/YOM.cif index a907ebbd59..89a2f1c6e2 100644 --- a/y/YOM.cif +++ b/y/YOM.cif @@ -7,57 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YOM YOM '2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYL' NON-POLYMER 39 25 . +YOM YOM "2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 38 24 . data_comp_YOM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOM HB3 H H 0.000 0.001 -0.002 -0.001 -YOM CB3 C CR16 0.000 -0.278 1.045 -0.007 -YOM CB2 C CR6 0.000 -1.630 1.399 -0.005 -YOM OB O O2 0.000 -2.531 0.421 0.004 -YOM FE FE FE 0.000 -4.306 0.538 0.007 -YOM NA N N 1.000 -6.173 0.529 0.003 -YOM CA C C1 0.000 -6.874 1.620 0.067 -YOM HA H H 0.000 -7.246 2.630 0.105 -YOM OA O O2 0.000 -4.096 -1.228 0.010 -YOM CA2 C CR6 0.000 -5.024 -2.181 0.006 -YOM CA1 C CR6 0.000 -6.395 -1.914 0.004 -YOM CA6 C CR16 0.000 -7.314 -2.975 0.001 -YOM HA6 H H 0.000 -8.377 -2.769 0.001 -YOM CA5 C CR16 0.000 -6.869 -4.277 -0.001 -YOM HA5 H H 0.000 -7.581 -5.093 -0.004 -YOM CA3 C CR16 0.000 -4.597 -3.511 0.003 -YOM HA3 H H 0.000 -3.537 -3.733 0.003 -YOM CA4 C CR16 0.000 -5.510 -4.543 -0.001 -YOM HA4 H H 0.000 -5.162 -5.569 -0.004 -YOM CB4 C CR16 0.000 0.703 2.012 -0.017 -YOM HB4 H H 0.000 1.746 1.720 -0.019 -YOM CB5 C CR16 0.000 0.364 3.355 -0.026 -YOM HB5 H H 0.000 1.141 4.109 -0.034 -YOM CB6 C CR16 0.000 -0.960 3.729 -0.025 -YOM HB6 H H 0.000 -1.224 4.779 -0.033 -YOM CB1 C CR6 0.000 -1.969 2.754 -0.012 -YOM CB C C1 0.000 -3.363 3.186 -0.009 -YOM HB H H 0.000 -3.548 4.247 -0.012 -YOM NB N N 1.000 -4.397 2.403 -0.003 -YOM CC2 C CR6 0.000 -5.706 2.815 -0.003 -YOM CC1 C CR6 0.000 -6.656 1.813 0.000 -YOM CC3 C CR16 0.000 -6.124 4.166 -0.007 -YOM HC3 H H 0.000 -5.386 4.958 -0.011 -YOM CC4 C CR16 0.000 -7.463 4.480 -0.007 -YOM HC4 H H 0.000 -7.774 5.517 -0.009 -YOM CC5 C CR16 0.000 -8.416 3.473 -0.004 -YOM HC5 H H 0.000 -9.469 3.726 -0.004 -YOM CC6 C CR16 0.000 -8.027 2.155 0.000 -YOM HC6 H H 0.000 -8.777 1.373 0.002 +YOM FE FE FE FE 2.00 -3.253 11.722 35.908 +YOM CA4 CA4 C CR16 0 -5.666 15.303 33.498 +YOM CA5 CA5 C CR16 0 -5.759 16.017 34.664 +YOM CA6 CA6 C CR16 0 -5.423 15.419 35.862 +YOM CA1 CA1 C CR6 0 -4.973 14.086 35.920 +YOM CA CA C C1 0 -4.653 13.513 37.214 +YOM NA NA N N 0 -4.564 12.250 37.417 +YOM CC1 CC1 C CR6 0 -4.147 11.685 38.648 +YOM CC6 CC6 C CR16 0 -4.815 11.901 39.861 +YOM CA3 CA3 C CR16 0 -5.239 13.990 33.513 +YOM CA2 CA2 C CR6 0 -4.890 13.339 34.725 +YOM OA OA O OC -1 -4.499 12.140 34.692 +YOM NB NB N N 0 -2.348 10.642 37.407 +YOM CC2 CC2 C CR6 0 -3.007 10.861 38.641 +YOM CC3 CC3 C CR16 0 -2.573 10.296 39.847 +YOM CC4 CC4 C CR16 0 -3.247 10.526 41.025 +YOM CC5 CC5 C CR16 0 -4.367 11.334 41.033 +YOM OB OB O OC -1 -1.763 11.548 34.930 +YOM CB2 CB2 C CR6 0 -1.516 10.350 34.627 +YOM CB1 CB1 C CR6 0 -1.746 9.281 35.520 +YOM CB CB C C1 0 -2.305 9.492 36.842 +YOM CB6 CB6 C CR16 0 -1.459 7.967 35.102 +YOM CB5 CB5 C CR16 0 -0.928 7.706 33.855 +YOM CB4 CB4 C CR16 0 -0.691 8.740 32.986 +YOM CB3 CB3 C CR16 0 -0.973 10.042 33.353 +YOM HA4 HA4 H H 0 -5.895 15.710 32.677 +YOM HA5 HA5 H H 0 -6.050 16.913 34.650 +YOM HA6 HA6 H H 0 -5.489 15.915 36.661 +YOM HA HA H H 0 -4.580 14.098 37.951 +YOM HC6 HC6 H H 0 -5.577 12.455 39.871 +YOM HA3 HA3 H H 0 -5.179 13.509 32.705 +YOM HC3 HC3 H H 0 -1.811 9.741 39.844 +YOM HC4 HC4 H H 0 -2.940 10.134 41.826 +YOM HC5 HC5 H H 0 -4.828 11.496 41.839 +YOM HB HB H H 0 -2.587 8.735 37.331 +YOM HB6 HB6 H H 0 -1.614 7.254 35.698 +YOM HB5 HB5 H H 0 -0.734 6.819 33.601 +YOM HB4 HB4 H H 0 -0.332 8.564 32.131 +YOM HB3 HB3 H H 0 -0.807 10.743 32.748 loop_ _chem_comp_tree.comp_id @@ -67,103 +69,147 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type YOM HB3 n/a CB3 START YOM CB3 HB3 CB4 . -YOM CB2 CB3 OB . -YOM OB CB2 FE . -YOM FE OB OA . -YOM NA FE CA . -YOM CA NA HA . -YOM HA CA . . -YOM OA FE CA2 . -YOM CA2 OA CA3 . +YOM CB2 CB3 OB . +YOM OB CB2 FE . +YOM FE OB OA . +YOM NA FE CA . +YOM CA NA HA . +YOM HA CA . . +YOM OA FE CA2 . +YOM CA2 OA CA3 . YOM CA1 CA2 CA6 . YOM CA6 CA1 CA5 . -YOM HA6 CA6 . . +YOM HA6 CA6 . . YOM CA5 CA6 HA5 . -YOM HA5 CA5 . . +YOM HA5 CA5 . . YOM CA3 CA2 CA4 . -YOM HA3 CA3 . . +YOM HA3 CA3 . . YOM CA4 CA3 HA4 . -YOM HA4 CA4 . . +YOM HA4 CA4 . . YOM CB4 CB3 CB5 . -YOM HB4 CB4 . . +YOM HB4 CB4 . . YOM CB5 CB4 CB6 . -YOM HB5 CB5 . . +YOM HB5 CB5 . . YOM CB6 CB5 CB1 . -YOM HB6 CB6 . . -YOM CB1 CB6 CB . -YOM CB CB1 NB . -YOM HB CB . . -YOM NB CB CC2 . -YOM CC2 NB CC3 . -YOM CC1 CC2 . . +YOM HB6 CB6 . . +YOM CB1 CB6 CB . +YOM CB CB1 NB . +YOM HB CB . . +YOM NB CB CC2 . +YOM CC2 NB CC3 . +YOM CC1 CC2 . . YOM CC3 CC2 CC4 . -YOM HC3 CC3 . . +YOM HC3 CC3 . . YOM CC4 CC3 CC5 . -YOM HC4 CC4 . . +YOM HC4 CC4 . . YOM CC5 CC4 CC6 . -YOM HC5 CC5 . . +YOM HC5 CC5 . . YOM CC6 CC5 HC6 . -YOM HC6 CC6 . END -YOM CA4 CA5 . ADD -YOM CA1 CA . ADD -YOM NA CC1 . ADD -YOM CC1 CC6 . ADD -YOM FE NB . ADD -YOM CB2 CB1 . ADD +YOM HC6 CC6 . END +YOM CA4 CA5 . ADD +YOM CA1 CA . ADD +YOM NA CC1 . ADD +YOM CC1 CC6 . ADD +YOM FE NB . ADD +YOM CB2 CB1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YOM CA4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOM CA5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOM CA6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOM CA1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOM CA C(C[6a]C[6a]2)(NC[6a])(H) +YOM NA N(C[6a]C[6a]2)(CC[6a]H) +YOM CC1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +YOM CC6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +YOM CA3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOM CA2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOM OA O(C[6a]C[6a]2) +YOM NB N(C[6a]C[6a]2)(CC[6a]H) +YOM CC2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +YOM CC3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +YOM CC4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YOM CC5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YOM OB O(C[6a]C[6a]2) +YOM CB2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>} +YOM CB1 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,2|H<1>} +YOM CB C(C[6a]C[6a]2)(NC[6a])(H) +YOM CB6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +YOM CB5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +YOM CB4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +YOM CB3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +YOM HA4 H(C[6a]C[6a]2) +YOM HA5 H(C[6a]C[6a]2) +YOM HA6 H(C[6a]C[6a]2) +YOM HA H(CC[6a]N) +YOM HC6 H(C[6a]C[6a]2) +YOM HA3 H(C[6a]C[6a]2) +YOM HC3 H(C[6a]C[6a]2) +YOM HC4 H(C[6a]C[6a]2) +YOM HC5 H(C[6a]C[6a]2) +YOM HB H(CC[6a]N) +YOM HB6 H(C[6a]C[6a]2) +YOM HB5 H(C[6a]C[6a]2) +YOM HB4 H(C[6a]C[6a]2) +YOM HB3 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOM CA4 CA5 single 1.390 0.020 1.390 0.020 -YOM CA4 CA3 double 1.390 0.020 1.390 0.020 -YOM HA4 CA4 single 1.082 0.013 0.975 0.010 -YOM CA5 CA6 double 1.390 0.020 1.390 0.020 -YOM HA5 CA5 single 1.082 0.013 0.975 0.010 -YOM CA6 CA1 single 1.390 0.020 1.390 0.020 -YOM HA6 CA6 single 1.082 0.013 0.975 0.010 -YOM CA1 CA single 1.480 0.020 1.480 0.020 -YOM CA1 CA2 double 1.487 0.020 1.487 0.020 -YOM CA NA double 1.260 0.020 1.260 0.020 -YOM HA CA single 1.082 0.013 0.975 0.010 -YOM NA CC1 single 1.400 0.020 1.400 0.020 -YOM NA FE single 1.855 0.020 1.855 0.020 -YOM CC1 CC6 double 1.390 0.020 1.390 0.020 -YOM CC1 CC2 single 1.487 0.020 1.487 0.020 -YOM CC6 CC5 single 1.390 0.020 1.390 0.020 -YOM HC6 CC6 single 1.082 0.013 0.975 0.010 -YOM CA3 CA2 single 1.390 0.020 1.390 0.020 -YOM HA3 CA3 single 1.082 0.013 0.975 0.010 -YOM CA2 OA single 1.370 0.020 1.370 0.020 -YOM OA FE single 1.870 0.020 1.870 0.020 -YOM FE NB single 1.855 0.020 1.855 0.020 -YOM FE OB single 1.870 0.020 1.870 0.020 -YOM CC2 NB single 1.400 0.020 1.400 0.020 -YOM NB CB double 1.260 0.020 1.260 0.020 -YOM CC3 CC2 double 1.390 0.020 1.390 0.020 -YOM CC4 CC3 single 1.390 0.020 1.390 0.020 -YOM HC3 CC3 single 1.082 0.013 0.975 0.010 -YOM CC5 CC4 double 1.390 0.020 1.390 0.020 -YOM HC4 CC4 single 1.082 0.013 0.975 0.010 -YOM HC5 CC5 single 1.082 0.013 0.975 0.010 -YOM OB CB2 single 1.370 0.020 1.370 0.020 -YOM CB2 CB1 single 1.487 0.020 1.487 0.020 -YOM CB2 CB3 double 1.390 0.020 1.390 0.020 -YOM CB CB1 single 1.480 0.020 1.480 0.020 -YOM CB1 CB6 double 1.390 0.020 1.390 0.020 -YOM HB CB single 1.082 0.013 0.975 0.010 -YOM CB6 CB5 single 1.390 0.020 1.390 0.020 -YOM HB6 CB6 single 1.082 0.013 0.975 0.010 -YOM CB5 CB4 double 1.390 0.020 1.390 0.020 -YOM HB5 CB5 single 1.082 0.013 0.975 0.010 -YOM CB4 CB3 single 1.390 0.020 1.390 0.020 -YOM HB4 CB4 single 1.082 0.013 0.975 0.010 -YOM CB3 HB3 single 1.082 0.013 0.975 0.010 +YOM NA FE SING n 2.15 0.08 2.15 0.08 +YOM OA FE SING n 1.79 0.01 1.79 0.01 +YOM FE NB SING n 2.15 0.08 2.15 0.08 +YOM FE OB SING n 1.79 0.01 1.79 0.01 +YOM CA4 CA5 DOUBLE y 1.376 0.0151 1.376 0.0151 +YOM CA4 CA3 SINGLE y 1.382 0.0125 1.382 0.0125 +YOM CA5 CA6 SINGLE y 1.382 0.0111 1.382 0.0111 +YOM CA6 CA1 DOUBLE y 1.407 0.0112 1.407 0.0112 +YOM CA1 CA SINGLE n 1.446 0.0123 1.446 0.0123 +YOM CA1 CA2 SINGLE y 1.406 0.0129 1.406 0.0129 +YOM CA NA DOUBLE n 1.275 0.0131 1.275 0.0131 +YOM NA CC1 SINGLE n 1.413 0.0100 1.413 0.0100 +YOM CC1 CC6 DOUBLE y 1.397 0.0119 1.397 0.0119 +YOM CC1 CC2 SINGLE y 1.405 0.0100 1.405 0.0100 +YOM CC6 CC5 SINGLE y 1.378 0.0100 1.378 0.0100 +YOM CA3 CA2 DOUBLE y 1.413 0.0200 1.413 0.0200 +YOM CA2 OA SINGLE n 1.259 0.0200 1.259 0.0200 +YOM NB CC2 SINGLE n 1.413 0.0100 1.413 0.0100 +YOM NB CB DOUBLE n 1.275 0.0131 1.275 0.0131 +YOM CC2 CC3 DOUBLE y 1.397 0.0119 1.397 0.0119 +YOM CC3 CC4 SINGLE y 1.378 0.0100 1.378 0.0100 +YOM CC4 CC5 DOUBLE y 1.382 0.0100 1.382 0.0100 +YOM OB CB2 SINGLE n 1.259 0.0200 1.259 0.0200 +YOM CB2 CB1 DOUBLE y 1.406 0.0129 1.406 0.0129 +YOM CB2 CB3 SINGLE y 1.413 0.0200 1.413 0.0200 +YOM CB1 CB SINGLE n 1.446 0.0123 1.446 0.0123 +YOM CB1 CB6 SINGLE y 1.407 0.0112 1.407 0.0112 +YOM CB6 CB5 DOUBLE y 1.382 0.0111 1.382 0.0111 +YOM CB5 CB4 SINGLE y 1.376 0.0151 1.376 0.0151 +YOM CB4 CB3 DOUBLE y 1.382 0.0125 1.382 0.0125 +YOM CA4 HA4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOM CA5 HA5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOM CA6 HA6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOM CA HA SINGLE n 1.085 0.0150 0.942 0.0200 +YOM CC6 HC6 SINGLE n 1.085 0.0150 0.942 0.0177 +YOM CA3 HA3 SINGLE n 1.085 0.0150 0.941 0.0175 +YOM CC3 HC3 SINGLE n 1.085 0.0150 0.942 0.0177 +YOM CC4 HC4 SINGLE n 1.085 0.0150 0.943 0.0195 +YOM CC5 HC5 SINGLE n 1.085 0.0150 0.943 0.0195 +YOM CB HB SINGLE n 1.085 0.0150 0.942 0.0200 +YOM CB6 HB6 SINGLE n 1.085 0.0150 0.942 0.0169 +YOM CB5 HB5 SINGLE n 1.085 0.0150 0.943 0.0175 +YOM CB4 HB4 SINGLE n 1.085 0.0150 0.944 0.0172 +YOM CB3 HB3 SINGLE n 1.085 0.0150 0.941 0.0175 loop_ _chem_comp_angle.comp_id @@ -172,80 +218,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOM HB3 CB3 CB2 120.000 3.000 -YOM HB3 CB3 CB4 120.000 3.000 -YOM CB2 CB3 CB4 120.000 3.000 -YOM CB3 CB2 OB 120.000 3.000 -YOM CB3 CB2 CB1 120.000 3.000 -YOM OB CB2 CB1 120.000 3.000 -YOM CB2 OB FE 120.000 3.000 -YOM OB FE NA 180.000 3.000 -YOM OB FE OA 90.000 3.000 -YOM OB FE NB 90.000 3.000 -YOM NA FE OA 90.000 3.000 -YOM NA FE NB 90.000 3.000 -YOM OA FE NB 180.000 3.000 -YOM FE NA CA 120.000 3.000 -YOM FE NA CC1 120.000 3.000 -YOM CA NA CC1 120.000 3.000 -YOM NA CA HA 120.000 3.000 -YOM NA CA CA1 120.000 3.000 -YOM HA CA CA1 120.000 3.000 -YOM FE OA CA2 120.000 3.000 -YOM OA CA2 CA1 120.000 3.000 -YOM OA CA2 CA3 120.000 3.000 -YOM CA1 CA2 CA3 120.000 3.000 -YOM CA2 CA1 CA6 120.000 3.000 -YOM CA2 CA1 CA 120.000 3.000 -YOM CA6 CA1 CA 120.000 3.000 -YOM CA1 CA6 HA6 120.000 3.000 -YOM CA1 CA6 CA5 120.000 3.000 -YOM HA6 CA6 CA5 120.000 3.000 -YOM CA6 CA5 HA5 120.000 3.000 -YOM CA6 CA5 CA4 120.000 3.000 -YOM HA5 CA5 CA4 120.000 3.000 -YOM CA2 CA3 HA3 120.000 3.000 -YOM CA2 CA3 CA4 120.000 3.000 -YOM HA3 CA3 CA4 120.000 3.000 -YOM CA3 CA4 HA4 120.000 3.000 -YOM CA3 CA4 CA5 120.000 3.000 -YOM HA4 CA4 CA5 120.000 3.000 -YOM CB3 CB4 HB4 120.000 3.000 -YOM CB3 CB4 CB5 120.000 3.000 -YOM HB4 CB4 CB5 120.000 3.000 -YOM CB4 CB5 HB5 120.000 3.000 -YOM CB4 CB5 CB6 120.000 3.000 -YOM HB5 CB5 CB6 120.000 3.000 -YOM CB5 CB6 HB6 120.000 3.000 -YOM CB5 CB6 CB1 120.000 3.000 -YOM HB6 CB6 CB1 120.000 3.000 -YOM CB6 CB1 CB 120.000 3.000 -YOM CB6 CB1 CB2 120.000 3.000 -YOM CB CB1 CB2 120.000 3.000 -YOM CB1 CB HB 120.000 3.000 -YOM CB1 CB NB 120.000 3.000 -YOM HB CB NB 120.000 3.000 -YOM CB NB CC2 120.000 3.000 -YOM CB NB FE 120.000 3.000 -YOM CC2 NB FE 120.000 3.000 -YOM NB CC2 CC1 120.000 3.000 -YOM NB CC2 CC3 120.000 3.000 -YOM CC1 CC2 CC3 120.000 3.000 -YOM CC2 CC1 NA 120.000 3.000 -YOM CC2 CC1 CC6 120.000 3.000 -YOM NA CC1 CC6 120.000 3.000 -YOM CC2 CC3 HC3 120.000 3.000 -YOM CC2 CC3 CC4 120.000 3.000 -YOM HC3 CC3 CC4 120.000 3.000 -YOM CC3 CC4 HC4 120.000 3.000 -YOM CC3 CC4 CC5 120.000 3.000 -YOM HC4 CC4 CC5 120.000 3.000 -YOM CC4 CC5 HC5 120.000 3.000 -YOM CC4 CC5 CC6 120.000 3.000 -YOM HC5 CC5 CC6 120.000 3.000 -YOM CC5 CC6 HC6 120.000 3.000 -YOM CC5 CC6 CC1 120.000 3.000 -YOM HC6 CC6 CC1 120.000 3.000 +YOM FE OA CA2 109.47 5.0 +YOM FE OB CB2 109.47 5.0 +YOM CA5 CA4 CA3 120.755 1.50 +YOM CA5 CA4 HA4 119.818 1.50 +YOM CA3 CA4 HA4 119.428 1.50 +YOM CA4 CA5 CA6 120.298 1.50 +YOM CA4 CA5 HA5 119.906 1.50 +YOM CA6 CA5 HA5 119.796 1.50 +YOM CA5 CA6 CA1 121.425 1.50 +YOM CA5 CA6 HA6 119.503 1.50 +YOM CA1 CA6 HA6 119.072 1.50 +YOM CA6 CA1 CA 120.197 1.50 +YOM CA6 CA1 CA2 119.568 2.74 +YOM CA CA1 CA2 120.236 3.00 +YOM CA1 CA NA 121.984 1.50 +YOM CA1 CA HA 118.753 1.73 +YOM NA CA HA 119.262 1.79 +YOM CA NA CC1 120.738 3.00 +YOM NA CC1 CC6 123.129 2.37 +YOM NA CC1 CC2 117.983 3.00 +YOM CC6 CC1 CC2 118.888 1.97 +YOM CC1 CC6 CC5 120.943 1.50 +YOM CC1 CC6 HC6 119.147 1.50 +YOM CC5 CC6 HC6 119.911 1.50 +YOM CA4 CA3 CA2 121.008 1.50 +YOM CA4 CA3 HA3 119.911 1.50 +YOM CA2 CA3 HA3 119.081 1.50 +YOM CA1 CA2 CA3 116.947 1.50 +YOM CA1 CA2 OA 121.741 2.77 +YOM CA3 CA2 OA 121.312 2.94 +YOM CC2 NB CB 120.738 3.00 +YOM CC1 CC2 NB 117.983 3.00 +YOM CC1 CC2 CC3 118.888 1.97 +YOM NB CC2 CC3 123.129 2.37 +YOM CC2 CC3 CC4 120.943 1.50 +YOM CC2 CC3 HC3 119.147 1.50 +YOM CC4 CC3 HC3 119.911 1.50 +YOM CC3 CC4 CC5 120.169 1.50 +YOM CC3 CC4 HC4 119.764 1.50 +YOM CC5 CC4 HC4 120.067 1.50 +YOM CC6 CC5 CC4 120.169 1.50 +YOM CC6 CC5 HC5 119.764 1.50 +YOM CC4 CC5 HC5 120.067 1.50 +YOM OB CB2 CB1 121.741 2.77 +YOM OB CB2 CB3 121.312 2.94 +YOM CB1 CB2 CB3 116.947 1.50 +YOM CB2 CB1 CB 120.236 3.00 +YOM CB2 CB1 CB6 119.568 2.74 +YOM CB CB1 CB6 120.197 1.50 +YOM NB CB CB1 121.984 1.50 +YOM NB CB HB 119.262 1.79 +YOM CB1 CB HB 118.753 1.73 +YOM CB1 CB6 CB5 121.425 1.50 +YOM CB1 CB6 HB6 119.072 1.50 +YOM CB5 CB6 HB6 119.503 1.50 +YOM CB6 CB5 CB4 120.298 1.50 +YOM CB6 CB5 HB5 119.796 1.50 +YOM CB4 CB5 HB5 119.906 1.50 +YOM CB5 CB4 CB3 120.755 1.50 +YOM CB5 CB4 HB4 119.818 1.50 +YOM CB3 CB4 HB4 119.428 1.50 +YOM CB2 CB3 CB4 121.008 1.50 +YOM CB2 CB3 HB3 119.081 1.50 +YOM CB4 CB3 HB3 119.911 1.50 +YOM NA FE OA 90.685 6.182 +YOM NA FE NB 86.862 7.204 +YOM NA FE OB 170.445 8.569 +YOM OA FE NB 170.445 8.569 +YOM OA FE OB 91.542 6.647 +YOM NB FE OB 90.685 6.182 loop_ _chem_comp_tor.comp_id @@ -257,105 +299,138 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOM CONST_1 HB3 CB3 CB2 OB 0.000 0.000 0 -YOM CONST_2 CB3 CB2 CB1 CB6 0.000 0.000 0 -YOM var_1 CB3 CB2 OB FE 180.000 20.000 1 -YOM var_2 CB2 OB FE NB 0.000 20.000 1 -YOM var_3 CB NB FE OB 0.000 20.000 1 -YOM var_4 CA NA FE OA 0.000 20.000 1 -YOM var_5 FE NA CC1 CC2 0.000 20.000 1 -YOM var_6 FE NA CA CA1 0.000 20.000 1 -YOM var_7 CA2 OA FE NA 0.000 20.000 1 -YOM var_8 FE OA CA2 CA3 180.000 20.000 1 -YOM CONST_3 OA CA2 CA1 CA6 180.000 0.000 0 -YOM var_9 CA2 CA1 CA NA 0.000 20.000 1 -YOM CONST_4 CA2 CA1 CA6 CA5 0.000 0.000 0 -YOM CONST_5 CA1 CA6 CA5 CA4 0.000 0.000 0 -YOM CONST_6 OA CA2 CA3 CA4 180.000 0.000 0 -YOM CONST_7 CA2 CA3 CA4 CA5 0.000 0.000 0 -YOM CONST_8 CA3 CA4 CA5 CA6 0.000 0.000 0 -YOM CONST_9 HB3 CB3 CB4 CB5 180.000 0.000 0 -YOM CONST_10 CB3 CB4 CB5 CB6 0.000 0.000 0 -YOM CONST_11 CB4 CB5 CB6 CB1 0.000 0.000 0 -YOM CONST_12 CB5 CB6 CB1 CB 180.000 0.000 0 -YOM var_10 CB6 CB1 CB NB 180.000 20.000 1 -YOM var_11 CB1 CB NB CC2 180.000 20.000 1 -YOM var_12 CB NB CC2 CC3 0.000 20.000 1 -YOM CONST_13 NB CC2 CC1 NA 0.000 0.000 0 -YOM CONST_14 CC2 CC1 CC6 CC5 0.000 0.000 0 -YOM CONST_15 NB CC2 CC3 CC4 180.000 0.000 0 -YOM CONST_16 CC2 CC3 CC4 CC5 0.000 0.000 0 -YOM CONST_17 CC3 CC4 CC5 CC6 0.000 0.000 0 -YOM CONST_18 CC4 CC5 CC6 CC1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -YOM chir_01 FE OB NA OA cross2 +YOM const_sp2_sp2_1 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOM const_sp2_sp2_4 HA4 CA4 CA5 HA5 0.000 0.0 1 +YOM const_61 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOM const_64 HA3 CA3 CA4 HA4 0.000 0.0 1 +YOM sp2_sp2_77 CC1 CC2 NB CB 180.000 5.0 2 +YOM sp2_sp2_79 CB1 CB NB CC2 180.000 5.0 2 +YOM const_57 CC1 CC2 CC3 CC4 0.000 0.0 1 +YOM const_60 NB CC2 CC3 HC3 0.000 0.0 1 +YOM const_53 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOM const_56 HC3 CC3 CC4 HC4 0.000 0.0 1 +YOM const_49 CC3 CC4 CC5 CC6 0.000 0.0 1 +YOM const_52 HC4 CC4 CC5 HC5 0.000 0.0 1 +YOM const_21 CB6 CB1 CB2 CB3 0.000 0.0 1 +YOM const_24 CB CB1 CB2 OB 0.000 0.0 1 +YOM const_81 CB1 CB2 CB3 CB4 0.000 0.0 1 +YOM const_84 OB CB2 CB3 HB3 0.000 0.0 1 +YOM sp2_sp2_85 NB CB CB1 CB2 180.000 5.0 2 +YOM sp2_sp2_88 HB CB CB1 CB6 180.000 5.0 2 +YOM const_25 CB2 CB1 CB6 CB5 0.000 0.0 1 +YOM const_28 CB CB1 CB6 HB6 0.000 0.0 1 +YOM const_sp2_sp2_5 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOM const_sp2_sp2_8 HA5 CA5 CA6 HA6 0.000 0.0 1 +YOM const_29 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOM const_32 HB5 CB5 CB6 HB6 0.000 0.0 1 +YOM const_33 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOM const_36 HB4 CB4 CB5 HB5 0.000 0.0 1 +YOM const_37 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOM const_40 HB3 CB3 CB4 HB4 0.000 0.0 1 +YOM const_sp2_sp2_9 CA2 CA1 CA6 CA5 0.000 0.0 1 +YOM const_12 CA CA1 CA6 HA6 0.000 0.0 1 +YOM sp2_sp2_65 NA CA CA1 CA6 180.000 5.0 2 +YOM sp2_sp2_68 HA CA CA1 CA2 180.000 5.0 2 +YOM const_13 CA6 CA1 CA2 CA3 0.000 0.0 1 +YOM const_16 CA CA1 CA2 OA 0.000 0.0 1 +YOM sp2_sp2_69 CA1 CA NA CC1 180.000 5.0 2 +YOM sp2_sp2_71 CC6 CC1 NA CA 180.000 5.0 2 +YOM const_73 CC6 CC1 CC2 CC3 0.000 0.0 1 +YOM const_76 NA CC1 CC2 NB 0.000 0.0 1 +YOM const_41 CC2 CC1 CC6 CC5 0.000 0.0 1 +YOM const_44 NA CC1 CC6 HC6 0.000 0.0 1 +YOM const_45 CC4 CC5 CC6 CC1 0.000 0.0 1 +YOM const_48 HC5 CC5 CC6 HC6 0.000 0.0 1 +YOM const_17 CA1 CA2 CA3 CA4 0.000 0.0 1 +YOM const_20 OA CA2 CA3 HA3 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YOM plan-1 CA 0.020 +YOM plan-1 CA1 0.020 +YOM plan-1 CA2 0.020 +YOM plan-1 CA3 0.020 YOM plan-1 CA4 0.020 YOM plan-1 CA5 0.020 -YOM plan-1 CA3 0.020 -YOM plan-1 HA4 0.020 YOM plan-1 CA6 0.020 -YOM plan-1 CA1 0.020 -YOM plan-1 CA2 0.020 +YOM plan-1 HA3 0.020 +YOM plan-1 HA4 0.020 YOM plan-1 HA5 0.020 YOM plan-1 HA6 0.020 -YOM plan-1 CA 0.020 -YOM plan-1 HA3 0.020 -YOM plan-1 OA 0.020 -YOM plan-1 HA 0.020 -YOM plan-2 CA 0.020 -YOM plan-2 CA1 0.020 -YOM plan-2 NA 0.020 -YOM plan-2 HA 0.020 -YOM plan-3 NA 0.020 -YOM plan-3 CA 0.020 -YOM plan-3 CC1 0.020 -YOM plan-3 FE 0.020 -YOM plan-3 HA 0.020 -YOM plan-4 CC1 0.020 -YOM plan-4 NA 0.020 -YOM plan-4 CC6 0.020 -YOM plan-4 CC2 0.020 -YOM plan-4 CC3 0.020 -YOM plan-4 CC4 0.020 -YOM plan-4 CC5 0.020 -YOM plan-4 HC6 0.020 -YOM plan-4 NB 0.020 -YOM plan-4 HC3 0.020 -YOM plan-4 HC4 0.020 -YOM plan-4 HC5 0.020 -YOM plan-5 NB 0.020 -YOM plan-5 FE 0.020 -YOM plan-5 CC2 0.020 -YOM plan-5 CB 0.020 -YOM plan-5 HB 0.020 -YOM plan-6 CB2 0.020 -YOM plan-6 OB 0.020 -YOM plan-6 CB1 0.020 -YOM plan-6 CB3 0.020 -YOM plan-6 CB6 0.020 -YOM plan-6 CB5 0.020 -YOM plan-6 CB4 0.020 -YOM plan-6 CB 0.020 -YOM plan-6 HB6 0.020 -YOM plan-6 HB5 0.020 -YOM plan-6 HB4 0.020 -YOM plan-6 HB3 0.020 -YOM plan-6 HB 0.020 -YOM plan-7 CB 0.020 -YOM plan-7 NB 0.020 -YOM plan-7 CB1 0.020 -YOM plan-7 HB 0.020 +YOM plan-1 OA 0.020 +YOM plan-2 CC1 0.020 +YOM plan-2 CC2 0.020 +YOM plan-2 CC3 0.020 +YOM plan-2 CC4 0.020 +YOM plan-2 CC5 0.020 +YOM plan-2 CC6 0.020 +YOM plan-2 HC3 0.020 +YOM plan-2 HC4 0.020 +YOM plan-2 HC5 0.020 +YOM plan-2 HC6 0.020 +YOM plan-2 NA 0.020 +YOM plan-2 NB 0.020 +YOM plan-3 CB 0.020 +YOM plan-3 CB1 0.020 +YOM plan-3 CB2 0.020 +YOM plan-3 CB3 0.020 +YOM plan-3 CB4 0.020 +YOM plan-3 CB5 0.020 +YOM plan-3 CB6 0.020 +YOM plan-3 HB3 0.020 +YOM plan-3 HB4 0.020 +YOM plan-3 HB5 0.020 +YOM plan-3 HB6 0.020 +YOM plan-3 OB 0.020 +YOM plan-4 CA 0.020 +YOM plan-4 CA1 0.020 +YOM plan-4 HA 0.020 +YOM plan-4 NA 0.020 +YOM plan-5 CB 0.020 +YOM plan-5 CB1 0.020 +YOM plan-5 HB 0.020 +YOM plan-5 NB 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YOM ring-1 CA4 YES +YOM ring-1 CA5 YES +YOM ring-1 CA6 YES +YOM ring-1 CA1 YES +YOM ring-1 CA3 YES +YOM ring-1 CA2 YES +YOM ring-2 CC1 YES +YOM ring-2 CC6 YES +YOM ring-2 CC2 YES +YOM ring-2 CC3 YES +YOM ring-2 CC4 YES +YOM ring-2 CC5 YES +YOM ring-3 CB2 YES +YOM ring-3 CB1 YES +YOM ring-3 CB6 YES +YOM ring-3 CB5 YES +YOM ring-3 CB4 YES +YOM ring-3 CB3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YOM acedrg 289 "dictionary generator" +YOM acedrg_database 12 "data source" +YOM rdkit 2019.09.1 "Chemoinformatics tool" +YOM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +YOM servalcat 0.4.62 'optimization tool' diff --git a/y/YWV.cif b/y/YWV.cif new file mode 100644 index 0000000000..630e85ed58 --- /dev/null +++ b/y/YWV.cif @@ -0,0 +1,307 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +YWV YWV "[Ru2(DPhF)(Formate)]" NON-POLYMER 32 18 . + +data_comp_YWV + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +YWV RU1 RU1 RU RU 2.00 -34.463 -12.437 -20.853 +YWV RU2 RU2 RU RU 2.00 -35.618 -12.414 -22.079 +YWV N1 N1 N N -1 -34.333 -14.161 -20.621 +YWV O1 O1 O OC -1 -35.809 -12.353 -19.258 +YWV O2 O2 O OC -1 -37.309 -12.306 -21.027 +YWV N2 N2 N N -1 -35.944 -13.953 -22.448 +YWV C1 C1 C CH2 0 -37.144 -12.175 -19.642 +YWV C7 C7 C CH2 0 -35.227 -14.889 -21.550 +YWV C20 C20 C CR16 0 -37.169 -15.539 -23.942 +YWV C9 C9 C CR16 0 -32.736 -13.728 -18.900 +YWV C10 C10 C CR16 0 -31.854 -14.140 -17.916 +YWV C15 C15 C CR6 0 -36.805 -14.243 -23.523 +YWV C8 C8 C CR6 0 -33.461 -14.667 -19.642 +YWV C13 C13 C CR16 0 -33.264 -16.033 -19.356 +YWV C16 C16 C CR16 0 -37.337 -13.152 -24.224 +YWV C17 C17 C CR16 0 -38.191 -13.354 -25.293 +YWV C11 C11 C CR16 0 -31.676 -15.477 -17.651 +YWV C12 C12 C CR16 0 -32.377 -16.418 -18.367 +YWV C18 C18 C CR16 0 -38.533 -14.625 -25.687 +YWV C19 C19 C CR16 0 -38.025 -15.712 -25.015 +YWV H1 H1 H H 0 -37.704 -12.841 -19.185 +YWV H2 H2 H H 0 -37.449 -11.284 -19.360 +YWV H3 H3 H H 0 -34.697 -15.514 -22.088 +YWV H4 H4 H H 0 -35.879 -15.409 -21.033 +YWV H5 H5 H H 0 -36.830 -16.293 -23.493 +YWV H6 H6 H H 0 -32.849 -12.809 -19.071 +YWV H7 H7 H H 0 -31.373 -13.495 -17.424 +YWV H8 H8 H H 0 -33.737 -16.689 -19.837 +YWV H9 H9 H H 0 -37.111 -12.276 -23.965 +YWV H10 H10 H H 0 -38.540 -12.610 -25.755 +YWV H11 H11 H H 0 -31.072 -15.748 -16.978 +YWV H12 H12 H H 0 -32.254 -17.335 -18.184 +YWV H13 H13 H H 0 -39.117 -14.753 -26.418 +YWV H14 H14 H H 0 -38.260 -16.584 -25.286 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YWV N1 N(C[6a]C[6a]2)(CHHN) +YWV O1 O(CHHO) +YWV O2 O(CHHO) +YWV N2 N(C[6a]C[6a]2)(CHHN) +YWV C1 C(H)2(O)2 +YWV C7 C(NC[6a])2(H)2 +YWV C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +YWV C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +YWV C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YWV C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YWV C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YWV C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +YWV C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +YWV C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YWV C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +YWV C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YWV C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +YWV C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +YWV H1 H(CHOO) +YWV H2 H(CHOO) +YWV H3 H(CHNN) +YWV H4 H(CHNN) +YWV H5 H(C[6a]C[6a]2) +YWV H6 H(C[6a]C[6a]2) +YWV H7 H(C[6a]C[6a]2) +YWV H8 H(C[6a]C[6a]2) +YWV H9 H(C[6a]C[6a]2) +YWV H10 H(C[6a]C[6a]2) +YWV H11 H(C[6a]C[6a]2) +YWV H12 H(C[6a]C[6a]2) +YWV H13 H(C[6a]C[6a]2) +YWV H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +YWV N2 RU2 SING n 1.6 0.05 1.6 0.05 +YWV RU2 O2 SING n 1.99 0.05 1.99 0.05 +YWV N1 RU1 SING n 1.74 0.04 1.74 0.04 +YWV RU1 O1 SING n 2.1 0.1 2.1 0.1 +YWV C17 C18 DOUBLE y 1.376 0.0151 1.376 0.0151 +YWV C18 C19 SINGLE y 1.377 0.0146 1.377 0.0146 +YWV C16 C17 SINGLE y 1.383 0.0107 1.383 0.0107 +YWV C20 C19 DOUBLE y 1.383 0.0107 1.383 0.0107 +YWV C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +YWV C20 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +YWV N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +YWV N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YWV N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YWV O2 C1 SINGLE n 1.399 0.0200 1.399 0.0200 +YWV N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +YWV C9 C8 DOUBLE y 1.396 0.0192 1.396 0.0192 +YWV C8 C13 SINGLE y 1.396 0.0192 1.396 0.0192 +YWV O1 C1 SINGLE n 1.399 0.0200 1.399 0.0200 +YWV C9 C10 SINGLE y 1.383 0.0107 1.383 0.0107 +YWV C13 C12 DOUBLE y 1.383 0.0107 1.383 0.0107 +YWV C10 C11 DOUBLE y 1.376 0.0151 1.376 0.0151 +YWV C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 +YWV C1 H1 SINGLE n 1.092 0.0100 0.983 0.0164 +YWV C1 H2 SINGLE n 1.092 0.0100 0.983 0.0164 +YWV C7 H3 SINGLE n 1.092 0.0100 0.981 0.0173 +YWV C7 H4 SINGLE n 1.092 0.0100 0.981 0.0173 +YWV C20 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +YWV C9 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +YWV C10 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +YWV C13 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +YWV C16 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +YWV C17 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +YWV C11 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +YWV C12 H12 SINGLE n 1.085 0.0150 0.943 0.0195 +YWV C18 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +YWV C19 H14 SINGLE n 1.085 0.0150 0.943 0.0195 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +YWV RU2 N2 C15 119.0595 5.0 +YWV RU2 N2 C7 119.0595 5.0 +YWV RU2 O2 C1 109.47 5.0 +YWV RU1 N1 C7 119.0595 5.0 +YWV RU1 N1 C8 119.0595 5.0 +YWV RU1 O1 C1 109.47 5.0 +YWV C7 N1 C8 121.881 3.00 +YWV C15 N2 C7 121.881 3.00 +YWV O2 C1 O1 109.961 3.00 +YWV O2 C1 H1 109.611 2.15 +YWV O2 C1 H2 109.611 2.15 +YWV O1 C1 H1 109.611 2.15 +YWV O1 C1 H2 109.611 2.15 +YWV H1 C1 H2 108.220 3.00 +YWV N2 C7 N1 111.808 3.00 +YWV N2 C7 H3 109.454 1.50 +YWV N2 C7 H4 109.454 1.50 +YWV N1 C7 H3 109.454 1.50 +YWV N1 C7 H4 109.454 1.50 +YWV H3 C7 H4 108.281 2.24 +YWV C19 C20 C15 120.173 1.50 +YWV C19 C20 H5 120.071 1.50 +YWV C15 C20 H5 119.759 1.50 +YWV C8 C9 C10 120.173 1.50 +YWV C8 C9 H6 119.759 1.50 +YWV C10 C9 H6 120.071 1.50 +YWV C9 C10 C11 120.425 1.50 +YWV C9 C10 H7 119.636 1.50 +YWV C11 C10 H7 119.939 1.50 +YWV C16 C15 C20 118.975 1.62 +YWV C16 C15 N2 120.513 3.00 +YWV C20 C15 N2 120.513 3.00 +YWV N1 C8 C9 120.513 3.00 +YWV N1 C8 C13 120.513 3.00 +YWV C9 C8 C13 118.975 1.62 +YWV C8 C13 C12 120.173 1.50 +YWV C8 C13 H8 119.759 1.50 +YWV C12 C13 H8 120.071 1.50 +YWV C17 C16 C15 120.173 1.50 +YWV C17 C16 H9 120.071 1.50 +YWV C15 C16 H9 119.759 1.50 +YWV C18 C17 C16 120.425 1.50 +YWV C18 C17 H10 119.939 1.50 +YWV C16 C17 H10 119.636 1.50 +YWV C10 C11 C12 119.822 1.50 +YWV C10 C11 H11 120.089 1.50 +YWV C12 C11 H11 120.089 1.50 +YWV C13 C12 C11 120.425 1.50 +YWV C13 C12 H12 119.636 1.50 +YWV C11 C12 H12 119.939 1.50 +YWV C17 C18 C19 119.822 1.50 +YWV C17 C18 H13 120.089 1.50 +YWV C19 C18 H13 120.089 1.50 +YWV C18 C19 C20 120.425 1.50 +YWV C18 C19 H14 119.939 1.50 +YWV C20 C19 H14 119.636 1.50 +YWV O1 RU1 N1 90.0 5.0 +YWV N2 RU2 O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +YWV sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 +YWV sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 +YWV const_0 C12 C13 C8 C9 0.000 0.0 1 +YWV const_1 H8 C13 C8 N1 0.000 0.0 1 +YWV const_2 C11 C12 C13 C8 0.000 0.0 1 +YWV const_3 H12 C12 C13 H8 0.000 0.0 1 +YWV const_4 C15 C16 C17 C18 0.000 0.0 1 +YWV const_5 H9 C16 C17 H10 0.000 0.0 1 +YWV const_6 C16 C17 C18 C19 0.000 0.0 1 +YWV const_7 H10 C17 C18 H13 0.000 0.0 1 +YWV const_8 C10 C11 C12 C13 0.000 0.0 1 +YWV const_9 H11 C11 C12 H12 0.000 0.0 1 +YWV const_10 C17 C18 C19 C20 0.000 0.0 1 +YWV const_11 H13 C18 C19 H14 0.000 0.0 1 +YWV sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 +YWV sp2_sp2_2 C16 C15 N2 C7 180.000 5.0 2 +YWV const_12 C18 C19 C20 C15 0.000 0.0 1 +YWV const_13 H14 C19 C20 H5 0.000 0.0 1 +YWV const_14 C16 C15 C20 C19 0.000 0.0 1 +YWV const_15 N2 C15 C20 H5 0.000 0.0 1 +YWV const_16 C13 C8 C9 C10 0.000 0.0 1 +YWV const_17 N1 C8 C9 H6 0.000 0.0 1 +YWV const_18 C11 C10 C9 C8 0.000 0.0 1 +YWV const_19 H7 C10 C9 H6 0.000 0.0 1 +YWV const_20 C9 C10 C11 C12 0.000 0.0 1 +YWV const_21 H7 C10 C11 H11 0.000 0.0 1 +YWV const_22 C20 C15 C16 C17 0.000 0.0 1 +YWV const_23 N2 C15 C16 H9 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +YWV plan-2 RU2 0.020 +YWV plan-1 RU1 0.020 +YWV plan-1 C10 0.020 +YWV plan-1 C11 0.020 +YWV plan-1 C12 0.020 +YWV plan-1 C13 0.020 +YWV plan-1 C8 0.020 +YWV plan-1 C9 0.020 +YWV plan-1 H11 0.020 +YWV plan-1 H12 0.020 +YWV plan-1 H6 0.020 +YWV plan-1 H7 0.020 +YWV plan-1 H8 0.020 +YWV plan-1 N1 0.020 +YWV plan-2 C15 0.020 +YWV plan-2 C16 0.020 +YWV plan-2 C17 0.020 +YWV plan-2 C18 0.020 +YWV plan-2 C19 0.020 +YWV plan-2 C20 0.020 +YWV plan-2 H10 0.020 +YWV plan-2 H13 0.020 +YWV plan-2 H14 0.020 +YWV plan-2 H5 0.020 +YWV plan-2 H9 0.020 +YWV plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YWV ring-1 C9 YES +YWV ring-1 C10 YES +YWV ring-1 C8 YES +YWV ring-1 C13 YES +YWV ring-1 C11 YES +YWV ring-1 C12 YES +YWV ring-2 C20 YES +YWV ring-2 C15 YES +YWV ring-2 C16 YES +YWV ring-2 C17 YES +YWV ring-2 C18 YES +YWV ring-2 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YWV acedrg 292 'dictionary generator' +YWV 'acedrg_database' 12 'data source' +YWV rdkit 2019.09.1 'Chemoinformatics tool' +YWV servalcat 0.4.69 'optimization tool' +YWV metalCoord 0.1.19 'metal coordination analysis' diff --git a/y/YXX.cif b/y/YXX.cif index b85f7d9b18..2c83f962a4 100644 --- a/y/YXX.cif +++ b/y/YXX.cif @@ -7,69 +7,69 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YXX YXX 'chloro(1-{5-[di(pyridin-2-yl-kappaN)' NON-POLYMER 51 27 . +YXX YXX chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium NON-POLYMER 48 26 . data_comp_YXX + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YXX CL CL CL 0.000 -29.153 7.236 -24.215 -YXX RU RU RU 0.000 -27.615 7.273 -25.992 -YXX NAU N NT 0.000 -26.923 5.731 -27.832 -YXX CAJ C CH2 0.000 -27.300 6.040 -29.109 -YXX H4 H H 0.000 -26.885 7.036 -29.277 -YXX HAJ H H 0.000 -28.389 6.105 -29.058 -YXX CAF C C1 0.000 -26.914 5.158 -30.208 -YXX H3 H H 0.000 -27.212 5.397 -31.215 -YXX CAH C C1 0.000 -26.183 4.040 -29.968 -YXX H2 H H 0.000 -25.892 3.385 -30.772 -YXX NAV N NR6 0.000 -25.548 6.620 -25.274 -YXX CAK C CR16 0.000 -24.835 7.600 -24.617 -YXX H8 H H 0.000 -25.271 8.582 -24.482 -YXX CAG C CR16 0.000 -23.546 7.335 -24.120 -YXX H7 H H 0.000 -22.981 8.099 -23.601 -YXX CAI C CR16 0.000 -23.008 6.035 -24.320 -YXX H6 H H 0.000 -22.018 5.800 -23.950 -YXX CAM C CR16 0.000 -23.770 5.028 -25.011 -YXX H5 H H 0.000 -23.360 4.038 -25.169 -YXX CBB C CR6 0.000 -25.062 5.354 -25.480 -YXX NBF N N 0.000 -25.847 4.383 -26.168 -YXX CBA C CH1 0.000 -26.219 4.667 -27.554 -YXX HBA H H 0.000 -25.292 5.242 -27.688 -YXX CAL C C1 0.000 -25.814 3.759 -28.627 -YXX H1 H H 0.000 -25.237 2.879 -28.400 -YXX CAR C CH2 0.000 -26.709 3.483 -25.403 -YXX H9 H H 0.000 -27.214 2.882 -26.162 -YXX H10 H H 0.000 -27.433 4.145 -24.923 -YXX CAP C CH2 0.000 -26.075 2.547 -24.337 -YXX H11 H H 0.000 -26.762 2.602 -23.490 -YXX H12 H H 0.000 -25.135 3.038 -24.075 -YXX CAN C CH2 0.000 -25.811 1.101 -24.679 -YXX H13 H H 0.000 -25.125 0.767 -23.898 -YXX H14 H H 0.000 -25.280 1.149 -25.632 -YXX CAO C CH2 0.000 -26.983 0.110 -24.793 -YXX H15 H H 0.000 -27.044 -0.148 -25.852 -YXX H21 H H 0.000 -27.872 0.676 -24.505 -YXX CAQ C CH2 0.000 -26.900 -1.148 -23.973 -YXX H16 H H 0.000 -26.852 -0.767 -22.951 -YXX H22 H H 0.000 -25.927 -1.556 -24.254 -YXX NBE N N 0.000 -27.920 -2.206 -24.057 -YXX CAY C C 0.000 -28.574 -2.828 -25.198 -YXX OAC O O 0.000 -28.149 -2.659 -26.318 -YXX CAT C CH2 0.000 -29.783 -3.695 -24.939 -YXX H17 H H 0.000 -29.618 -4.732 -25.238 -YXX H18 H H 0.000 -30.678 -3.313 -25.435 -YXX CBD C CH2 0.000 -29.966 -3.624 -23.443 -YXX H19 H H 0.000 -29.749 -4.563 -22.930 -YXX H20 H H 0.000 -30.951 -3.263 -23.138 -YXX CAZ C C 0.000 -28.916 -2.595 -23.082 -YXX OAD O O 0.000 -28.877 -2.098 -21.994 +YXX RU RU RU RU 1.00 -27.821 6.716 -26.069 +YXX CAL CAL C CR16 0 -25.977 3.224 -27.589 +YXX CAH CAH C CR16 0 -26.192 3.097 -28.941 +YXX CAF CAF C CR16 0 -27.000 4.002 -29.599 +YXX CAJ CAJ C CR16 0 -27.574 5.015 -28.873 +YXX NAU NAU N NRD6 0 -27.393 5.180 -27.553 +YXX CBA CBA C CR6 0 -26.613 4.287 -26.923 +YXX NBF NBF N NH0 0 -26.450 4.506 -25.548 +YXX CBB CBB C CR6 0 -25.453 5.431 -25.194 +YXX CAM CAM C CR16 0 -24.121 5.037 -24.972 +YXX CAI CAI C CR16 0 -23.212 6.014 -24.640 +YXX CAG CAG C CR16 0 -23.616 7.331 -24.554 +YXX CAK CAK C CR16 0 -24.934 7.628 -24.801 +YXX NAV NAV N NRD6 0 -25.856 6.709 -25.127 +YXX CAR CAR C CH2 0 -27.358 3.892 -24.565 +YXX CAP CAP C CH2 0 -26.675 2.962 -23.554 +YXX CAN CAN C CH2 0 -26.155 1.619 -24.070 +YXX CAO CAO C CH2 0 -27.115 0.430 -23.991 +YXX CAQ CAQ C CH2 0 -26.534 -0.903 -24.438 +YXX NBE NBE N NR5 0 -27.558 -1.880 -24.839 +YXX CAZ CAZ C CR5 0 -28.154 -2.782 -23.971 +YXX OAD OAD O O 0 -27.833 -2.955 -22.790 +YXX CAY CAY C CR5 0 -28.044 -1.996 -26.132 +YXX OAC OAC O O 0 -27.677 -1.315 -27.097 +YXX CAT CAT C CH2 0 -29.085 -3.076 -26.154 +YXX CBD CBD C CH2 0 -29.241 -3.502 -24.711 +YXX CL CL CL CL -1 -28.443 8.433 -24.496 +YXX H1 H1 H H 0 -25.429 2.616 -27.125 +YXX H2 H2 H H 0 -25.783 2.391 -29.415 +YXX H3 H3 H H 0 -27.154 3.927 -30.526 +YXX H4 H4 H H 0 -28.127 5.633 -29.322 +YXX H5 H5 H H 0 -23.863 4.133 -25.031 +YXX H6 H6 H H 0 -22.313 5.780 -24.476 +YXX H7 H7 H H 0 -23.003 8.011 -24.330 +YXX H8 H8 H H 0 -25.210 8.528 -24.742 +YXX H9 H9 H H 0 -28.055 3.381 -25.045 +YXX H10 H10 H H 0 -27.814 4.613 -24.067 +YXX H11 H11 H H 0 -27.302 2.792 -22.816 +YXX H12 H12 H H 0 -25.914 3.440 -23.157 +YXX H13 H13 H H 0 -25.346 1.392 -23.561 +YXX H14 H14 H H 0 -25.877 1.726 -25.005 +YXX H15 H15 H H 0 -27.902 0.627 -24.543 +YXX H21 H21 H H 0 -27.423 0.338 -23.063 +YXX H16 H16 H H 0 -26.003 -1.285 -23.704 +YXX H22 H22 H H 0 -25.924 -0.760 -25.196 +YXX H17 H17 H H 0 -28.792 -3.822 -26.706 +YXX H18 H18 H H 0 -29.925 -2.735 -26.508 +YXX H19 H19 H H 0 -30.116 -3.249 -24.368 +YXX H20 H20 H H 0 -29.137 -4.466 -24.621 loop_ _chem_comp_tree.comp_id @@ -77,125 +77,177 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -YXX CL n/a RU START -YXX RU CL NAV . -YXX NAU RU CAJ . +YXX CL n/a RU START +YXX RU CL NAV . +YXX NAU RU CAJ . YXX CAJ NAU CAF . -YXX H4 CAJ . . -YXX HAJ CAJ . . +YXX H4 CAJ . . +YXX HAJ CAJ . . YXX CAF CAJ CAH . -YXX H3 CAF . . -YXX CAH CAF H2 . -YXX H2 CAH . . -YXX NAV RU CBB . +YXX H3 CAF . . +YXX CAH CAF H2 . +YXX H2 CAH . . +YXX NAV RU CBB . YXX CAK NAV CAG . -YXX H8 CAK . . +YXX H8 CAK . . YXX CAG CAK CAI . -YXX H7 CAG . . +YXX H7 CAG . . YXX CAI CAG CAM . -YXX H6 CAI . . -YXX CAM CAI H5 . -YXX H5 CAM . . +YXX H6 CAI . . +YXX CAM CAI H5 . +YXX H5 CAM . . YXX CBB NAV NBF . YXX NBF CBB CAR . YXX CBA NBF CAL . -YXX HBA CBA . . -YXX CAL CBA H1 . -YXX H1 CAL . . +YXX HBA CBA . . +YXX CAL CBA H1 . +YXX H1 CAL . . YXX CAR NBF CAP . -YXX H9 CAR . . -YXX H10 CAR . . +YXX H9 CAR . . +YXX H10 CAR . . YXX CAP CAR CAN . -YXX H11 CAP . . -YXX H12 CAP . . +YXX H11 CAP . . +YXX H12 CAP . . YXX CAN CAP CAO . -YXX H13 CAN . . -YXX H14 CAN . . +YXX H13 CAN . . +YXX H14 CAN . . YXX CAO CAN CAQ . -YXX H15 CAO . . -YXX H21 CAO . . +YXX H15 CAO . . +YXX H21 CAO . . YXX CAQ CAO NBE . -YXX H16 CAQ . . -YXX H22 CAQ . . +YXX H16 CAQ . . +YXX H22 CAQ . . YXX NBE CAQ CAY . YXX CAY NBE CAT . -YXX OAC CAY . . +YXX OAC CAY . . YXX CAT CAY CBD . -YXX H17 CAT . . -YXX H18 CAT . . +YXX H17 CAT . . +YXX H18 CAT . . YXX CBD CAT CAZ . -YXX H19 CBD . . -YXX H20 CBD . . +YXX H19 CBD . . +YXX H20 CBD . . YXX CAZ CBD OAD . -YXX OAD CAZ . END -YXX CAL CAH . ADD -YXX NAU CBA . ADD -YXX CBB CAM . ADD -YXX NBE CAZ . ADD +YXX OAD CAZ . END +YXX CAL CAH . ADD +YXX NAU CBA . ADD +YXX CBB CAM . ADD +YXX NBE CAZ . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YXX CAL C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +YXX CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +YXX CAF C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +YXX CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +YXX NAU N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +YXX CBA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +YXX NBF N(C[6a]C[6a]N[6a])2(CCHH) +YXX CBB C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +YXX CAM C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +YXX CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +YXX CAG C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +YXX CAK C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +YXX NAV N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +YXX CAR C(NC[6a]2)(CCHH)(H)2 +YXX CAP C(CCHH)(CHHN)(H)2 +YXX CAN C(CCHH)2(H)2 +YXX CAO C(CN[5]HH)(CCHH)(H)2 +YXX CAQ C(N[5]C[5]2)(CCHH)(H)2 +YXX NBE N[5](C[5]C[5]O)2(CCHH){4|H<1>} +YXX CAZ C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +YXX OAD O(C[5]C[5]N[5]) +YXX CAY C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +YXX OAC O(C[5]C[5]N[5]) +YXX CAT C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +YXX CBD C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +YXX CL Cl +YXX H1 H(C[6a]C[6a]2) +YXX H2 H(C[6a]C[6a]2) +YXX H3 H(C[6a]C[6a]2) +YXX H4 H(C[6a]C[6a]N[6a]) +YXX H5 H(C[6a]C[6a]2) +YXX H6 H(C[6a]C[6a]2) +YXX H7 H(C[6a]C[6a]2) +YXX H8 H(C[6a]C[6a]N[6a]) +YXX H9 H(CCHN) +YXX H10 H(CCHN) +YXX H11 H(CCCH) +YXX H12 H(CCCH) +YXX H13 H(CCCH) +YXX H14 H(CCCH) +YXX H15 H(CCCH) +YXX H21 H(CCCH) +YXX H16 H(CN[5]CH) +YXX H22 H(CN[5]CH) +YXX H17 H(C[5]C[5]2H) +YXX H18 H(C[5]C[5]2H) +YXX H19 H(C[5]C[5]2H) +YXX H20 H(C[5]C[5]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YXX CAL CAH aromatic 1.330 0.020 1.330 0.020 -YXX CAL CBA single 1.510 0.020 1.510 0.020 -YXX H1 CAL single 1.082 0.013 0.975 0.010 -YXX CAH CAF double 1.330 0.020 1.330 0.020 -YXX H2 CAH single 1.082 0.013 0.975 0.010 -YXX CAF CAJ single 1.510 0.020 1.510 0.020 -YXX H3 CAF single 1.082 0.013 0.975 0.010 -YXX CAJ NAU single 1.469 0.020 1.469 0.020 -YXX H4 CAJ single 1.089 0.010 0.989 0.005 -YXX NAU CBA single 1.469 0.020 1.469 0.020 -YXX NAU RU single 2.498 0.020 2.498 0.020 -YXX CBA NBF single 1.455 0.020 1.455 0.020 -YXX NBF CBB single 1.400 0.020 1.400 0.020 -YXX CAR NBF single 1.455 0.020 1.455 0.020 -YXX CBB CAM aromatic 1.390 0.020 1.390 0.020 -YXX CBB NAV single 1.410 0.020 1.410 0.020 -YXX CAM CAI aromatic 1.390 0.020 1.390 0.020 -YXX H5 CAM single 1.082 0.013 0.975 0.010 -YXX CAI CAG aromatic 1.390 0.020 1.390 0.020 -YXX H6 CAI single 1.082 0.013 0.975 0.010 -YXX CAG CAK aromatic 1.390 0.020 1.390 0.020 -YXX H7 CAG single 1.082 0.013 0.975 0.010 -YXX CAK NAV single 1.337 0.020 1.337 0.020 -YXX H8 CAK single 1.082 0.013 0.975 0.010 -YXX NAV RU single 2.284 0.020 2.284 0.020 -YXX CAP CAR single 1.524 0.020 1.524 0.020 -YXX H9 CAR single 1.089 0.010 0.989 0.005 -YXX H10 CAR single 1.089 0.010 0.989 0.005 -YXX CAN CAP single 1.524 0.020 1.524 0.020 -YXX H11 CAP single 1.089 0.010 0.989 0.005 -YXX H12 CAP single 1.089 0.010 0.989 0.005 -YXX CAO CAN single 1.524 0.020 1.524 0.020 -YXX H13 CAN single 1.089 0.010 0.989 0.005 -YXX H14 CAN single 1.089 0.010 0.989 0.005 -YXX CAQ CAO single 1.524 0.020 1.524 0.020 -YXX H15 CAO single 1.089 0.010 0.989 0.005 -YXX H21 CAO single 1.089 0.010 0.989 0.005 -YXX NBE CAQ single 1.455 0.020 1.455 0.020 -YXX H16 CAQ single 1.089 0.010 0.989 0.005 -YXX H22 CAQ single 1.089 0.010 0.989 0.005 -YXX NBE CAZ single 1.330 0.020 1.330 0.020 -YXX CAY NBE single 1.330 0.020 1.330 0.020 -YXX OAD CAZ double 1.220 0.020 1.220 0.020 -YXX CAZ CBD single 1.510 0.020 1.510 0.020 -YXX OAC CAY double 1.220 0.020 1.220 0.020 -YXX CAT CAY single 1.510 0.020 1.510 0.020 -YXX CBD CAT single 1.524 0.020 1.524 0.020 -YXX H17 CAT single 1.089 0.010 0.989 0.005 -YXX H18 CAT single 1.089 0.010 0.989 0.005 -YXX H19 CBD single 1.089 0.010 0.989 0.005 -YXX H20 CBD single 1.089 0.010 0.989 0.005 -YXX RU CL single 2.350 0.020 2.350 0.020 -YXX HAJ CAJ single 1.089 0.010 0.989 0.005 -YXX HBA CBA single 1.089 0.010 0.989 0.005 +YXX NAV RU SING n 2.09 0.09 2.09 0.09 +YXX RU CL SING n 2.41 0.05 2.41 0.05 +YXX NAU RU SING n 2.09 0.09 2.09 0.09 +YXX CAL CAH DOUBLE y 1.374 0.0115 1.374 0.0115 +YXX CAL CBA SINGLE y 1.405 0.0136 1.405 0.0136 +YXX CAH CAF SINGLE y 1.379 0.0142 1.379 0.0142 +YXX CAF CAJ DOUBLE y 1.373 0.0197 1.373 0.0197 +YXX CAJ NAU SINGLE y 1.343 0.0110 1.343 0.0110 +YXX NAU CBA DOUBLE y 1.344 0.0147 1.344 0.0147 +YXX CBA NBF SINGLE n 1.398 0.0200 1.398 0.0200 +YXX NBF CBB SINGLE n 1.398 0.0200 1.398 0.0200 +YXX NBF CAR SINGLE n 1.466 0.0105 1.466 0.0105 +YXX CBB CAM DOUBLE y 1.405 0.0136 1.405 0.0136 +YXX CBB NAV SINGLE y 1.344 0.0147 1.344 0.0147 +YXX CAM CAI SINGLE y 1.374 0.0115 1.374 0.0115 +YXX CAI CAG DOUBLE y 1.379 0.0142 1.379 0.0142 +YXX CAG CAK SINGLE y 1.373 0.0197 1.373 0.0197 +YXX CAK NAV DOUBLE y 1.343 0.0110 1.343 0.0110 +YXX CAR CAP SINGLE n 1.529 0.0100 1.529 0.0100 +YXX CAP CAN SINGLE n 1.525 0.0102 1.525 0.0102 +YXX CAN CAO SINGLE n 1.525 0.0103 1.525 0.0103 +YXX CAO CAQ SINGLE n 1.517 0.0114 1.517 0.0114 +YXX CAQ NBE SINGLE n 1.467 0.0100 1.467 0.0100 +YXX NBE CAZ SINGLE n 1.382 0.0100 1.382 0.0100 +YXX NBE CAY SINGLE n 1.382 0.0100 1.382 0.0100 +YXX CAZ OAD DOUBLE n 1.232 0.0175 1.232 0.0175 +YXX CAZ CBD SINGLE n 1.500 0.0100 1.500 0.0100 +YXX CAY OAC DOUBLE n 1.232 0.0175 1.232 0.0175 +YXX CAY CAT SINGLE n 1.500 0.0100 1.500 0.0100 +YXX CAT CBD SINGLE n 1.514 0.0100 1.514 0.0100 +YXX CAL H1 SINGLE n 1.085 0.0150 0.942 0.0200 +YXX CAH H2 SINGLE n 1.085 0.0150 0.944 0.0187 +YXX CAF H3 SINGLE n 1.085 0.0150 0.943 0.0187 +YXX CAJ H4 SINGLE n 1.085 0.0150 0.943 0.0175 +YXX CAM H5 SINGLE n 1.085 0.0150 0.942 0.0200 +YXX CAI H6 SINGLE n 1.085 0.0150 0.944 0.0187 +YXX CAG H7 SINGLE n 1.085 0.0150 0.943 0.0187 +YXX CAK H8 SINGLE n 1.085 0.0150 0.943 0.0175 +YXX CAR H9 SINGLE n 1.092 0.0100 0.988 0.0100 +YXX CAR H10 SINGLE n 1.092 0.0100 0.988 0.0100 +YXX CAP H11 SINGLE n 1.092 0.0100 0.982 0.0161 +YXX CAP H12 SINGLE n 1.092 0.0100 0.982 0.0161 +YXX CAN H13 SINGLE n 1.092 0.0100 0.982 0.0163 +YXX CAN H14 SINGLE n 1.092 0.0100 0.982 0.0163 +YXX CAO H15 SINGLE n 1.092 0.0100 0.982 0.0161 +YXX CAO H21 SINGLE n 1.092 0.0100 0.982 0.0161 +YXX CAQ H16 SINGLE n 1.092 0.0100 0.983 0.0100 +YXX CAQ H22 SINGLE n 1.092 0.0100 0.983 0.0100 +YXX CAT H17 SINGLE n 1.092 0.0100 0.973 0.0180 +YXX CAT H18 SINGLE n 1.092 0.0100 0.973 0.0180 +YXX CBD H19 SINGLE n 1.092 0.0100 0.973 0.0180 +YXX CBD H20 SINGLE n 1.092 0.0100 0.973 0.0180 loop_ _chem_comp_angle.comp_id @@ -204,105 +256,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YXX CL RU NAU 136.745 3.000 -YXX CL RU NAV 110.493 3.000 -YXX NAU RU NAV 78.718 3.000 -YXX RU NAU CAJ 109.500 3.000 -YXX RU NAU CBA 109.500 3.000 -YXX CAJ NAU CBA 109.470 3.000 -YXX NAU CAJ H4 109.470 3.000 -YXX NAU CAJ HAJ 109.470 3.000 -YXX NAU CAJ CAF 109.500 3.000 -YXX H4 CAJ HAJ 107.900 3.000 -YXX H4 CAJ CAF 109.470 3.000 -YXX HAJ CAJ CAF 109.470 3.000 -YXX CAJ CAF H3 120.000 3.000 -YXX CAJ CAF CAH 120.000 3.000 -YXX H3 CAF CAH 120.000 3.000 -YXX CAF CAH H2 120.000 3.000 -YXX CAF CAH CAL 120.000 3.000 -YXX H2 CAH CAL 120.000 3.000 -YXX RU NAV CAK 120.000 3.000 -YXX RU NAV CBB 120.000 3.000 -YXX CAK NAV CBB 120.000 3.000 -YXX NAV CAK H8 120.000 3.000 -YXX NAV CAK CAG 120.000 3.000 -YXX H8 CAK CAG 120.000 3.000 -YXX CAK CAG H7 120.000 3.000 -YXX CAK CAG CAI 120.000 3.000 -YXX H7 CAG CAI 120.000 3.000 -YXX CAG CAI H6 120.000 3.000 -YXX CAG CAI CAM 120.000 3.000 -YXX H6 CAI CAM 120.000 3.000 -YXX CAI CAM H5 120.000 3.000 -YXX CAI CAM CBB 120.000 3.000 -YXX H5 CAM CBB 120.000 3.000 -YXX NAV CBB NBF 120.000 3.000 -YXX NAV CBB CAM 120.000 3.000 -YXX NBF CBB CAM 120.000 3.000 -YXX CBB NBF CBA 120.000 3.000 -YXX CBB NBF CAR 120.000 3.000 -YXX CBA NBF CAR 112.000 3.000 -YXX NBF CBA HBA 109.470 3.000 -YXX NBF CBA CAL 111.600 3.000 -YXX NBF CBA NAU 109.500 3.000 -YXX HBA CBA CAL 108.810 3.000 -YXX HBA CBA NAU 109.500 3.000 -YXX CAL CBA NAU 109.500 3.000 -YXX CBA CAL H1 120.000 3.000 -YXX CBA CAL CAH 120.000 3.000 -YXX H1 CAL CAH 120.000 3.000 -YXX NBF CAR H9 109.470 3.000 -YXX NBF CAR H10 109.470 3.000 -YXX NBF CAR CAP 105.000 3.000 -YXX H9 CAR H10 107.900 3.000 -YXX H9 CAR CAP 109.470 3.000 -YXX H10 CAR CAP 109.470 3.000 -YXX CAR CAP H11 109.470 3.000 -YXX CAR CAP H12 109.470 3.000 -YXX CAR CAP CAN 111.000 3.000 -YXX H11 CAP H12 107.900 3.000 -YXX H11 CAP CAN 109.470 3.000 -YXX H12 CAP CAN 109.470 3.000 -YXX CAP CAN H13 109.470 3.000 -YXX CAP CAN H14 109.470 3.000 -YXX CAP CAN CAO 111.000 3.000 -YXX H13 CAN H14 107.900 3.000 -YXX H13 CAN CAO 109.470 3.000 -YXX H14 CAN CAO 109.470 3.000 -YXX CAN CAO H15 109.470 3.000 -YXX CAN CAO H21 109.470 3.000 -YXX CAN CAO CAQ 111.000 3.000 -YXX H15 CAO H21 107.900 3.000 -YXX H15 CAO CAQ 109.470 3.000 -YXX H21 CAO CAQ 109.470 3.000 -YXX CAO CAQ H16 109.470 3.000 -YXX CAO CAQ H22 109.470 3.000 -YXX CAO CAQ NBE 105.000 3.000 -YXX H16 CAQ H22 107.900 3.000 -YXX H16 CAQ NBE 109.470 3.000 -YXX H22 CAQ NBE 109.470 3.000 -YXX CAQ NBE CAY 127.000 3.000 -YXX CAQ NBE CAZ 127.000 3.000 -YXX CAY NBE CAZ 120.000 3.000 -YXX NBE CAY OAC 123.000 3.000 -YXX NBE CAY CAT 116.500 3.000 -YXX OAC CAY CAT 120.500 3.000 -YXX CAY CAT H17 109.470 3.000 -YXX CAY CAT H18 109.470 3.000 -YXX CAY CAT CBD 109.470 3.000 -YXX H17 CAT H18 107.900 3.000 -YXX H17 CAT CBD 109.470 3.000 -YXX H18 CAT CBD 109.470 3.000 -YXX CAT CBD H19 109.470 3.000 -YXX CAT CBD H20 109.470 3.000 -YXX CAT CBD CAZ 109.470 3.000 -YXX H19 CBD H20 107.900 3.000 -YXX H19 CBD CAZ 109.470 3.000 -YXX H20 CBD CAZ 109.470 3.000 -YXX CBD CAZ OAD 120.500 3.000 -YXX CBD CAZ NBE 116.500 3.000 -YXX OAD CAZ NBE 123.000 3.000 +YXX CAH CAL CBA 117.550 1.50 +YXX CAH CAL H1 121.210 1.50 +YXX CBA CAL H1 121.240 1.50 +YXX CAL CAH CAF 119.739 1.50 +YXX CAL CAH H2 119.846 1.50 +YXX CAF CAH H2 120.410 1.50 +YXX CAH CAF CAJ 118.344 1.50 +YXX CAH CAF H3 120.895 1.50 +YXX CAJ CAF H3 120.760 1.50 +YXX CAF CAJ NAU 123.737 1.50 +YXX CAF CAJ H4 118.470 1.50 +YXX NAU CAJ H4 117.784 1.50 +YXX CAJ NAU CBA 117.649 2.11 +YXX CAL CBA NAU 122.996 1.50 +YXX CAL CBA NBF 121.372 1.50 +YXX NAU CBA NBF 115.632 1.50 +YXX CBA NBF CBB 119.702 3.00 +YXX CBA NBF CAR 120.149 2.26 +YXX CBB NBF CAR 120.149 2.26 +YXX NBF CBB CAM 121.372 1.50 +YXX NBF CBB NAV 115.632 1.50 +YXX CAM CBB NAV 122.996 1.50 +YXX CBB CAM CAI 117.550 1.50 +YXX CBB CAM H5 121.240 1.50 +YXX CAI CAM H5 121.210 1.50 +YXX CAM CAI CAG 119.739 1.50 +YXX CAM CAI H6 119.846 1.50 +YXX CAG CAI H6 120.410 1.50 +YXX CAI CAG CAK 118.344 1.50 +YXX CAI CAG H7 120.895 1.50 +YXX CAK CAG H7 120.760 1.50 +YXX CAG CAK NAV 123.737 1.50 +YXX CAG CAK H8 118.470 1.50 +YXX NAV CAK H8 117.784 1.50 +YXX CBB NAV CAK 117.649 2.11 +YXX NBF CAR CAP 112.732 1.50 +YXX NBF CAR H9 108.990 1.50 +YXX NBF CAR H10 108.990 1.50 +YXX CAP CAR H9 108.953 1.50 +YXX CAP CAR H10 108.953 1.50 +YXX H9 CAR H10 107.766 1.50 +YXX CAR CAP CAN 113.054 3.00 +YXX CAR CAP H11 109.196 1.50 +YXX CAR CAP H12 109.196 1.50 +YXX CAN CAP H11 108.993 1.92 +YXX CAN CAP H12 108.993 1.92 +YXX H11 CAP H12 107.958 2.23 +YXX CAP CAN CAO 114.412 3.00 +YXX CAP CAN H13 108.819 1.50 +YXX CAP CAN H14 108.819 1.50 +YXX CAO CAN H13 108.684 1.50 +YXX CAO CAN H14 108.684 1.50 +YXX H13 CAN H14 107.566 1.82 +YXX CAN CAO CAQ 112.891 3.00 +YXX CAN CAO H15 108.999 1.50 +YXX CAN CAO H21 108.999 1.50 +YXX CAQ CAO H15 108.982 1.50 +YXX CAQ CAO H21 108.982 1.50 +YXX H15 CAO H21 107.807 1.50 +YXX CAO CAQ NBE 113.234 1.50 +YXX CAO CAQ H16 109.141 1.50 +YXX CAO CAQ H22 109.141 1.50 +YXX NBE CAQ H16 108.524 1.50 +YXX NBE CAQ H22 108.524 1.50 +YXX H16 CAQ H22 107.891 3.00 +YXX CAQ NBE CAZ 123.256 3.00 +YXX CAQ NBE CAY 123.256 3.00 +YXX CAZ NBE CAY 113.488 1.50 +YXX NBE CAZ OAD 124.210 1.50 +YXX NBE CAZ CBD 108.611 1.50 +YXX OAD CAZ CBD 127.179 2.53 +YXX NBE CAY OAC 124.210 1.50 +YXX NBE CAY CAT 108.611 1.50 +YXX OAC CAY CAT 127.179 2.53 +YXX CAY CAT CBD 105.304 1.50 +YXX CAY CAT H17 110.633 1.50 +YXX CAY CAT H18 110.633 1.50 +YXX CBD CAT H17 110.857 1.50 +YXX CBD CAT H18 110.857 1.50 +YXX H17 CAT H18 108.814 1.50 +YXX CAZ CBD CAT 105.304 1.50 +YXX CAZ CBD H19 110.633 1.50 +YXX CAZ CBD H20 110.633 1.50 +YXX CAT CBD H19 110.857 1.50 +YXX CAT CBD H20 110.857 1.50 +YXX H19 CBD H20 108.814 1.50 +YXX NAU RU NAV 90.0 5.0 +YXX NAU RU CL 180.0 5.0 +YXX NAV RU CL 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -314,97 +356,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YXX var_1 CL RU NAU CAJ 107.889 20.000 3 -YXX var_2 RU NAU CBA NBF 0.301 20.000 3 -YXX var_3 RU NAU CAJ CAF -179.883 20.000 3 -YXX var_4 NAU CAJ CAF CAH -0.171 20.000 3 -YXX var_5 CAJ CAF CAH CAL 0.166 20.000 3 -YXX var_6 CL RU NAV CBB 100.408 20.000 3 -YXX CONST_1 RU NAV CAK CAG 0.000 0.000 0 -YXX CONST_2 NAV CAK CAG CAI 0.000 0.000 0 -YXX CONST_3 CAK CAG CAI CAM 0.000 0.000 0 -YXX CONST_4 CAG CAI CAM CBB 0.000 0.000 0 -YXX CONST_5 RU NAV CBB NBF 0.000 0.000 0 -YXX CONST_6 NAV CBB CAM CAI 0.000 0.000 0 -YXX var_7 NAV CBB NBF CAR -92.442 20.000 3 -YXX var_8 CBB NBF CBA CAL 0.000 20.000 3 -YXX var_9 NBF CBA CAL CAH 179.793 20.000 3 -YXX var_10 CBA CAL CAH CAF -0.200 20.000 3 -YXX var_11 CBB NBF CAR CAP -59.480 20.000 3 -YXX var_12 NBF CAR CAP CAN 180.000 20.000 3 -YXX var_13 CAR CAP CAN CAO 180.000 20.000 3 -YXX var_14 CAP CAN CAO CAQ 180.000 20.000 3 -YXX var_15 CAN CAO CAQ NBE 180.000 20.000 3 -YXX var_16 CAO CAQ NBE CAY 45.035 20.000 3 -YXX var_17 CAQ NBE CAZ CBD 180.000 20.000 2 -YXX var_18 CAQ NBE CAY CAT 180.000 20.000 2 -YXX var_19 NBE CAY CAT CBD 180.000 20.000 3 -YXX var_20 CAY CAT CBD CAZ 180.000 20.000 3 -YXX var_21 CAT CBD CAZ OAD 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -YXX chir_01 NAU CAJ CBA RU negativ . . . . . -YXX chir_02 CBA CAL NAU NBF negativ . . . . . -YXX chir_03 RU . . NAU cross5 NAV CL . . . +YXX const_sp2_sp2_1 CAF CAH CAL CBA 0.000 0.0 1 +YXX const_sp2_sp2_4 H2 CAH CAL H1 0.000 0.0 1 +YXX const_39 CAH CAL CBA NAU 0.000 0.0 1 +YXX const_42 H1 CAL CBA NBF 0.000 0.0 1 +YXX const_29 CAI CAG CAK NAV 0.000 0.0 1 +YXX const_32 H7 CAG CAK H8 0.000 0.0 1 +YXX const_33 CAG CAK NAV CBB 0.000 0.0 1 +YXX sp3_sp3_10 CAN CAP CAR NBF 180.000 10.0 3 +YXX sp3_sp3_19 CAO CAN CAP CAR 180.000 10.0 3 +YXX sp3_sp3_28 CAP CAN CAO CAQ 180.000 10.0 3 +YXX sp3_sp3_37 CAN CAO CAQ NBE 180.000 10.0 3 +YXX sp2_sp3_20 CAZ NBE CAQ CAO -90.000 20.0 6 +YXX sp2_sp2_35 CBD CAZ NBE CAY 0.000 5.0 1 +YXX sp2_sp2_38 OAD CAZ NBE CAQ 0.000 5.0 1 +YXX sp2_sp2_53 CAT CAY NBE CAZ 0.000 5.0 1 +YXX sp2_sp2_56 OAC CAY NBE CAQ 0.000 5.0 1 +YXX sp2_sp3_4 OAD CAZ CBD CAT 180.000 20.0 6 +YXX const_sp2_sp2_5 CAJ CAF CAH CAL 0.000 0.0 1 +YXX const_sp2_sp2_8 H3 CAF CAH H2 0.000 0.0 1 +YXX sp2_sp3_10 OAC CAY CAT CBD 180.000 20.0 6 +YXX sp3_sp3_1 CAY CAT CBD CAZ 60.000 10.0 3 +YXX const_sp2_sp2_9 CAH CAF CAJ NAU 0.000 0.0 1 +YXX const_12 H3 CAF CAJ H4 0.000 0.0 1 +YXX const_13 CAF CAJ NAU CBA 0.000 0.0 1 +YXX const_15 CAL CBA NAU CAJ 0.000 0.0 1 +YXX sp2_sp2_43 CAL CBA NBF CAR 180.000 5.0 2 +YXX sp2_sp2_46 NAU CBA NBF CBB 180.000 5.0 2 +YXX sp2_sp3_14 CBA NBF CAR CAP 120.000 20.0 6 +YXX sp2_sp2_47 CAM CBB NBF CAR 180.000 5.0 2 +YXX sp2_sp2_50 NAV CBB NBF CBA 180.000 5.0 2 +YXX const_51 CAM CBB NAV CAK 0.000 0.0 1 +YXX const_17 CAI CAM CBB NAV 0.000 0.0 1 +YXX const_20 H5 CAM CBB NBF 0.000 0.0 1 +YXX const_21 CAG CAI CAM CBB 0.000 0.0 1 +YXX const_24 H6 CAI CAM H5 0.000 0.0 1 +YXX const_25 CAK CAG CAI CAM 0.000 0.0 1 +YXX const_28 H7 CAG CAI H6 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YXX plan-1 CAL 0.020 +YXX plan-1 CAF 0.020 YXX plan-1 CAH 0.020 +YXX plan-1 CAJ 0.020 +YXX plan-1 CAL 0.020 YXX plan-1 CBA 0.020 -YXX plan-1 H1 0.020 -YXX plan-1 H2 0.020 -YXX plan-2 CAH 0.020 -YXX plan-2 CAL 0.020 -YXX plan-2 CAF 0.020 -YXX plan-2 H2 0.020 -YXX plan-2 H1 0.020 -YXX plan-2 H3 0.020 -YXX plan-3 CAF 0.020 -YXX plan-3 CAH 0.020 -YXX plan-3 CAJ 0.020 -YXX plan-3 H3 0.020 -YXX plan-3 H2 0.020 -YXX plan-4 NBF 0.020 -YXX plan-4 CBA 0.020 -YXX plan-4 CBB 0.020 -YXX plan-4 CAR 0.020 -YXX plan-5 CBB 0.020 -YXX plan-5 NBF 0.020 -YXX plan-5 CAM 0.020 -YXX plan-5 NAV 0.020 -YXX plan-5 CAI 0.020 -YXX plan-5 CAG 0.020 -YXX plan-5 CAK 0.020 -YXX plan-5 H5 0.020 -YXX plan-5 H6 0.020 -YXX plan-5 H7 0.020 -YXX plan-5 H8 0.020 -YXX plan-5 RU 0.020 -YXX plan-6 NBE 0.020 -YXX plan-6 CAQ 0.020 -YXX plan-6 CAZ 0.020 +YXX plan-1 H1 0.020 +YXX plan-1 H2 0.020 +YXX plan-1 H3 0.020 +YXX plan-1 H4 0.020 +YXX plan-1 NAU 0.020 +YXX plan-1 NBF 0.020 +YXX plan-2 CAG 0.020 +YXX plan-2 CAI 0.020 +YXX plan-2 CAK 0.020 +YXX plan-2 CAM 0.020 +YXX plan-2 CBB 0.020 +YXX plan-2 H5 0.020 +YXX plan-2 H6 0.020 +YXX plan-2 H7 0.020 +YXX plan-2 H8 0.020 +YXX plan-2 NAV 0.020 +YXX plan-2 NBF 0.020 +YXX plan-3 CAR 0.020 +YXX plan-3 CBA 0.020 +YXX plan-3 CBB 0.020 +YXX plan-3 NBF 0.020 +YXX plan-4 CAQ 0.020 +YXX plan-4 CAY 0.020 +YXX plan-4 CAZ 0.020 +YXX plan-4 NBE 0.020 +YXX plan-5 CAZ 0.020 +YXX plan-5 CBD 0.020 +YXX plan-5 NBE 0.020 +YXX plan-5 OAD 0.020 +YXX plan-6 CAT 0.020 YXX plan-6 CAY 0.020 -YXX plan-7 CAZ 0.020 -YXX plan-7 NBE 0.020 -YXX plan-7 OAD 0.020 -YXX plan-7 CBD 0.020 -YXX plan-8 CAY 0.020 -YXX plan-8 NBE 0.020 -YXX plan-8 OAC 0.020 -YXX plan-8 CAT 0.020 +YXX plan-6 NBE 0.020 +YXX plan-6 OAC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YXX ring-1 CAL YES +YXX ring-1 CAH YES +YXX ring-1 CAF YES +YXX ring-1 CAJ YES +YXX ring-1 NAU YES +YXX ring-1 CBA YES +YXX ring-2 CBB YES +YXX ring-2 CAM YES +YXX ring-2 CAI YES +YXX ring-2 CAG YES +YXX ring-2 CAK YES +YXX ring-2 NAV YES +YXX ring-3 NBE NO +YXX ring-3 CAZ NO +YXX ring-3 CAY NO +YXX ring-3 CAT NO +YXX ring-3 CBD NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YXX acedrg 290 "dictionary generator" +YXX acedrg_database 12 "data source" +YXX rdkit 2019.09.1 "Chemoinformatics tool" +YXX servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +YXX servalcat 0.4.62 'optimization tool' diff --git a/y/YXZ.cif b/y/YXZ.cif index 8dff1b5a78..ed63122d15 100644 --- a/y/YXZ.cif +++ b/y/YXZ.cif @@ -7,60 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YXZ YXZ 'chloro[N,N-di(pyridin-2-yl-kappaN)pe' NON-POLYMER 42 21 . +YXZ YXZ chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium NON-POLYMER 40 20 . data_comp_YXZ + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YXZ CL CL CL 0.000 -2.051 -13.322 -23.919 -YXZ RU RU RU 0.000 -2.881 -12.633 -25.993 -YXZ NAU N NT 0.000 -3.278 -11.004 -27.579 -YXZ CAJ C CH2 0.000 -2.869 -11.227 -28.859 -YXZ HAJ1 H H 0.000 -3.373 -12.155 -29.138 -YXZ HAJ2 H H 0.000 -1.797 -11.411 -28.765 -YXZ CAF C C1 0.000 -3.102 -10.217 -29.887 -YXZ HAF H H 0.000 -2.775 -10.395 -30.898 -YXZ CAH C CSP 0.000 -3.726 -9.061 -29.575 -YXZ NAV N NR6 0.000 -4.851 -11.976 -25.230 -YXZ CAK C CR16 0.000 -5.666 -12.952 -24.710 -YXZ HAK H H 0.000 -5.331 -13.982 -24.685 -YXZ CAG C CR16 0.000 -6.941 -12.612 -24.207 -YXZ HAG H H 0.000 -7.591 -13.372 -23.791 -YXZ CAI C CR16 0.000 -7.354 -11.253 -24.257 -YXZ HAI H H 0.000 -8.327 -10.968 -23.877 -YXZ CAM C CR16 0.000 -6.476 -10.253 -24.814 -YXZ HAM H H 0.000 -6.782 -9.215 -24.866 -YXZ CBB C CR6 0.000 -5.211 -10.656 -25.289 -YXZ NBF N N 0.000 -4.308 -9.710 -25.851 -YXZ CBA C CH1 0.000 -3.881 -9.904 -27.235 -YXZ HBA H H 0.000 -4.851 -10.366 -27.467 -YXZ CAL C C1 0.000 -4.137 -8.872 -28.234 -YXZ HAL H H 0.000 -4.640 -7.963 -27.949 -YXZ CAR C CH2 0.000 -3.658 -8.699 -25.015 -YXZ HAR1 H H 0.000 -2.608 -8.691 -25.315 -YXZ HAR2 H H 0.000 -3.739 -9.062 -23.988 -YXZ CAP C CH2 0.000 -4.234 -7.260 -25.104 -YXZ HAP1 H H 0.000 -5.315 -7.400 -25.032 -YXZ HAP2 H H 0.000 -3.976 -6.931 -26.112 -YXZ CAN C CH2 0.000 -3.794 -6.221 -24.108 -YXZ HAN1 H H 0.000 -3.260 -6.774 -23.332 -YXZ HAN2 H H 0.000 -4.717 -5.812 -23.691 -YXZ CAO C CH2 0.000 -2.912 -5.076 -24.622 -YXZ HAO1 H H 0.000 -3.112 -5.030 -25.694 -YXZ HAO2 H H 0.000 -1.888 -5.418 -24.458 -YXZ CAQ C CH2 0.000 -3.089 -3.711 -24.018 -YXZ HAQ1 H H 0.000 -4.117 -3.708 -23.648 -YXZ HAQ2 H H 0.000 -3.006 -3.026 -24.864 -YXZ NBE N NT2 0.000 -2.181 -3.281 -22.947 -YXZ HBE2 H H 0.000 -1.502 -4.034 -22.748 -YXZ HBE1 H H 0.000 -2.434 -2.327 -22.643 +YXZ RU RU RU RU 1.00 -3.403 -11.793 -26.139 +YXZ CL CL CL CL -1 -2.986 -13.269 -24.279 +YXZ CAL CAL C CR16 0 -4.870 -8.429 -28.216 +YXZ CAH CAH C CR16 0 -4.624 -8.537 -29.564 +YXZ CAF CAF C CR16 0 -3.887 -9.599 -30.048 +YXZ CAJ CAJ C CR16 0 -3.413 -10.527 -29.154 +YXZ NAU NAU N NRD6 0 -3.628 -10.464 -27.831 +YXZ CBA CBA C CR6 0 -4.339 -9.421 -27.373 +YXZ NBF NBF N NH0 0 -4.541 -9.401 -25.989 +YXZ CBB CBB C CR6 0 -5.618 -10.146 -25.488 +YXZ CAM CAM C CR16 0 -6.861 -9.553 -25.197 +YXZ CAI CAI C CR16 0 -7.860 -10.366 -24.717 +YXZ CAG CAG C CR16 0 -7.629 -11.716 -24.547 +YXZ CAK CAK C CR16 0 -6.390 -12.213 -24.865 +YXZ NAV NAV N NRD6 0 -5.383 -11.459 -25.336 +YXZ CAR CAR C CH2 0 -3.619 -8.688 -25.094 +YXZ CAP CAP C CH2 0 -4.050 -7.246 -24.807 +YXZ CAN CAN C CH2 0 -3.177 -6.479 -23.811 +YXZ CAO CAO C CH2 0 -2.035 -5.653 -24.407 +YXZ CAQ CAQ C CH2 0 -1.098 -5.042 -23.379 +YXZ NBE NBE N N32 0 -0.173 -5.990 -22.740 +YXZ H1 H1 H H 0 -5.370 -7.710 -27.868 +YXZ H2 H2 H H 0 -4.963 -7.884 -30.156 +YXZ H3 H3 H H 0 -3.712 -9.686 -30.970 +YXZ H4 H4 H H 0 -2.909 -11.253 -29.484 +YXZ H5 H5 H H 0 -7.000 -8.629 -25.317 +YXZ H6 H6 H H 0 -8.703 -9.997 -24.506 +YXZ H7 H7 H H 0 -8.306 -12.285 -24.220 +YXZ H8 H8 H H 0 -6.231 -13.135 -24.749 +YXZ H9 H9 H H 0 -2.719 -8.678 -25.500 +YXZ H20 H20 H H 0 -3.557 -9.180 -24.239 +YXZ H10 H10 H H 0 -4.968 -7.259 -24.456 +YXZ H21 H21 H H 0 -4.081 -6.751 -25.656 +YXZ H11 H11 H H 0 -2.799 -7.118 -23.165 +YXZ H12 H12 H H 0 -3.759 -5.874 -23.300 +YXZ H13 H13 H H 0 -2.421 -4.929 -24.948 +YXZ H14 H14 H H 0 -1.508 -6.224 -25.009 +YXZ H15 H15 H H 0 -1.613 -4.589 -22.673 +YXZ H16 H16 H H 0 -0.557 -4.353 -23.824 +YXZ H17 H17 H H 0 0.282 -5.571 -22.113 +YXZ H18 H18 H H 0 0.407 -6.290 -23.333 loop_ _chem_comp_tree.comp_id @@ -68,105 +69,150 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -YXZ CL n/a RU START -YXZ RU CL NAV . -YXZ NAU RU CAJ . -YXZ CAJ NAU CAF . -YXZ HAJ1 CAJ . . -YXZ HAJ2 CAJ . . -YXZ CAF CAJ CAH . -YXZ HAF CAF . . -YXZ CAH CAF . . -YXZ NAV RU CBB . -YXZ CAK NAV CAG . -YXZ HAK CAK . . -YXZ CAG CAK CAI . -YXZ HAG CAG . . -YXZ CAI CAG CAM . -YXZ HAI CAI . . -YXZ CAM CAI HAM . -YXZ HAM CAM . . -YXZ CBB NAV NBF . -YXZ NBF CBB CAR . -YXZ CBA NBF CAL . -YXZ HBA CBA . . -YXZ CAL CBA HAL . -YXZ HAL CAL . . -YXZ CAR NBF CAP . -YXZ HAR1 CAR . . -YXZ HAR2 CAR . . -YXZ CAP CAR CAN . -YXZ HAP1 CAP . . -YXZ HAP2 CAP . . -YXZ CAN CAP CAO . -YXZ HAN1 CAN . . -YXZ HAN2 CAN . . -YXZ CAO CAN CAQ . -YXZ HAO1 CAO . . -YXZ HAO2 CAO . . -YXZ CAQ CAO NBE . -YXZ HAQ1 CAQ . . -YXZ HAQ2 CAQ . . -YXZ NBE CAQ HBE1 . -YXZ HBE2 NBE . . -YXZ HBE1 NBE . END -YXZ CAL CAH . ADD -YXZ NAU CBA . ADD -YXZ CBB CAM . ADD +YXZ CL n/a RU START +YXZ RU CL NAV . +YXZ NAU RU CAJ . +YXZ CAJ NAU CAF . +YXZ HAJ1 CAJ . . +YXZ HAJ2 CAJ . . +YXZ CAF CAJ CAH . +YXZ HAF CAF . . +YXZ CAH CAF . . +YXZ NAV RU CBB . +YXZ CAK NAV CAG . +YXZ HAK CAK . . +YXZ CAG CAK CAI . +YXZ HAG CAG . . +YXZ CAI CAG CAM . +YXZ HAI CAI . . +YXZ CAM CAI HAM . +YXZ HAM CAM . . +YXZ CBB NAV NBF . +YXZ NBF CBB CAR . +YXZ CBA NBF CAL . +YXZ HBA CBA . . +YXZ CAL CBA HAL . +YXZ HAL CAL . . +YXZ CAR NBF CAP . +YXZ HAR1 CAR . . +YXZ HAR2 CAR . . +YXZ CAP CAR CAN . +YXZ HAP1 CAP . . +YXZ HAP2 CAP . . +YXZ CAN CAP CAO . +YXZ HAN1 CAN . . +YXZ HAN2 CAN . . +YXZ CAO CAN CAQ . +YXZ HAO1 CAO . . +YXZ HAO2 CAO . . +YXZ CAQ CAO NBE . +YXZ HAQ1 CAQ . . +YXZ HAQ2 CAQ . . +YXZ NBE CAQ HBE1 . +YXZ HBE2 NBE . . +YXZ HBE1 NBE . END +YXZ CAL CAH . ADD +YXZ NAU CBA . ADD +YXZ CBB CAM . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YXZ CL Cl +YXZ CAL C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +YXZ CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +YXZ CAF C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +YXZ CAJ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +YXZ NAU N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +YXZ CBA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +YXZ NBF N(C[6a]C[6a]N[6a])2(CCHH) +YXZ CBB C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +YXZ CAM C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +YXZ CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +YXZ CAG C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +YXZ CAK C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +YXZ NAV N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +YXZ CAR C(NC[6a]2)(CCHH)(H)2 +YXZ CAP C(CCHH)(CHHN)(H)2 +YXZ CAN C(CCHH)2(H)2 +YXZ CAO C(CCHH)(CHHN)(H)2 +YXZ CAQ C(CCHH)(NHH)(H)2 +YXZ NBE N(CCHH)(H)2 +YXZ H1 H(C[6a]C[6a]2) +YXZ H2 H(C[6a]C[6a]2) +YXZ H3 H(C[6a]C[6a]2) +YXZ H4 H(C[6a]C[6a]N[6a]) +YXZ H5 H(C[6a]C[6a]2) +YXZ H6 H(C[6a]C[6a]2) +YXZ H7 H(C[6a]C[6a]2) +YXZ H8 H(C[6a]C[6a]N[6a]) +YXZ H9 H(CCHN) +YXZ H20 H(CCHN) +YXZ H10 H(CCCH) +YXZ H21 H(CCCH) +YXZ H11 H(CCCH) +YXZ H12 H(CCCH) +YXZ H13 H(CCCH) +YXZ H14 H(CCCH) +YXZ H15 H(CCHN) +YXZ H16 H(CCHN) +YXZ H17 H(NCH) +YXZ H18 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YXZ RU CL single 2.338 0.020 2.338 0.020 -YXZ CAL CAH aromatic 1.255 0.020 1.255 0.020 -YXZ CAL CBA single 1.510 0.020 1.510 0.020 -YXZ CAH CAF double 1.255 0.020 1.255 0.020 -YXZ CAF CAJ single 1.510 0.020 1.510 0.020 -YXZ CAJ NAU single 1.469 0.020 1.469 0.020 -YXZ NAU CBA single 1.469 0.020 1.469 0.020 -YXZ NAU RU single 2.308 0.020 2.308 0.020 -YXZ CBA NBF single 1.455 0.020 1.455 0.020 -YXZ NBF CBB single 1.400 0.020 1.400 0.020 -YXZ CAR NBF single 1.455 0.020 1.455 0.020 -YXZ CBB CAM aromatic 1.390 0.020 1.390 0.020 -YXZ CBB NAV single 1.410 0.020 1.410 0.020 -YXZ CAM CAI aromatic 1.390 0.020 1.390 0.020 -YXZ CAI CAG aromatic 1.390 0.020 1.390 0.020 -YXZ CAG CAK aromatic 1.390 0.020 1.390 0.020 -YXZ CAK NAV single 1.337 0.020 1.337 0.020 -YXZ NAV RU single 2.212 0.020 2.212 0.020 -YXZ CAP CAR single 1.524 0.020 1.524 0.020 -YXZ CAN CAP single 1.524 0.020 1.524 0.020 -YXZ CAO CAN single 1.524 0.020 1.524 0.020 -YXZ CAQ CAO single 1.524 0.020 1.524 0.020 -YXZ NBE CAQ single 1.472 0.020 1.472 0.020 -YXZ HAL CAL single 1.082 0.013 0.975 0.010 -YXZ HAF CAF single 1.082 0.013 0.975 0.010 -YXZ HAJ1 CAJ single 1.089 0.010 0.989 0.005 -YXZ HAJ2 CAJ single 1.089 0.010 0.989 0.005 -YXZ HBA CBA single 1.089 0.010 0.989 0.005 -YXZ HAM CAM single 1.082 0.013 0.975 0.010 -YXZ HAI CAI single 1.082 0.013 0.975 0.010 -YXZ HAG CAG single 1.082 0.013 0.975 0.010 -YXZ HAK CAK single 1.082 0.013 0.975 0.010 -YXZ HAR1 CAR single 1.089 0.010 0.989 0.005 -YXZ HAR2 CAR single 1.089 0.010 0.989 0.005 -YXZ HAP1 CAP single 1.089 0.010 0.989 0.005 -YXZ HAP2 CAP single 1.089 0.010 0.989 0.005 -YXZ HAN1 CAN single 1.089 0.010 0.989 0.005 -YXZ HAN2 CAN single 1.089 0.010 0.989 0.005 -YXZ HAO1 CAO single 1.089 0.010 0.989 0.005 -YXZ HAO2 CAO single 1.089 0.010 0.989 0.005 -YXZ HAQ1 CAQ single 1.089 0.010 0.989 0.005 -YXZ HAQ2 CAQ single 1.089 0.010 0.989 0.005 -YXZ HBE1 NBE single 1.036 0.016 0.914 0.007 -YXZ HBE2 NBE single 1.036 0.016 0.914 0.007 +YXZ NAU RU SING n 2.09 0.09 2.09 0.09 +YXZ RU NAV SING n 2.09 0.09 2.09 0.09 +YXZ RU CL SING n 2.41 0.05 2.41 0.05 +YXZ CAH CAF SINGLE y 1.379 0.0142 1.379 0.0142 +YXZ CAF CAJ DOUBLE y 1.373 0.0197 1.373 0.0197 +YXZ CAL CAH DOUBLE y 1.374 0.0115 1.374 0.0115 +YXZ CAJ NAU SINGLE y 1.343 0.0110 1.343 0.0110 +YXZ CAL CBA SINGLE y 1.405 0.0136 1.405 0.0136 +YXZ NAU CBA DOUBLE y 1.344 0.0147 1.344 0.0147 +YXZ CBA NBF SINGLE n 1.398 0.0200 1.398 0.0200 +YXZ NBF CBB SINGLE n 1.398 0.0200 1.398 0.0200 +YXZ NBF CAR SINGLE n 1.466 0.0105 1.466 0.0105 +YXZ CBB NAV SINGLE y 1.344 0.0147 1.344 0.0147 +YXZ CBB CAM DOUBLE y 1.405 0.0136 1.405 0.0136 +YXZ CAK NAV DOUBLE y 1.343 0.0110 1.343 0.0110 +YXZ CAR CAP SINGLE n 1.529 0.0100 1.529 0.0100 +YXZ CAP CAN SINGLE n 1.525 0.0102 1.525 0.0102 +YXZ CAM CAI SINGLE y 1.374 0.0115 1.374 0.0115 +YXZ CAG CAK SINGLE y 1.373 0.0197 1.373 0.0197 +YXZ CAN CAO SINGLE n 1.524 0.0122 1.524 0.0122 +YXZ CAO CAQ SINGLE n 1.513 0.0142 1.513 0.0142 +YXZ CAI CAG DOUBLE y 1.379 0.0142 1.379 0.0142 +YXZ CAQ NBE SINGLE n 1.467 0.0200 1.467 0.0200 +YXZ CAL H1 SINGLE n 1.085 0.0150 0.942 0.0200 +YXZ CAH H2 SINGLE n 1.085 0.0150 0.944 0.0187 +YXZ CAF H3 SINGLE n 1.085 0.0150 0.943 0.0187 +YXZ CAJ H4 SINGLE n 1.085 0.0150 0.943 0.0175 +YXZ CAM H5 SINGLE n 1.085 0.0150 0.942 0.0200 +YXZ CAI H6 SINGLE n 1.085 0.0150 0.944 0.0187 +YXZ CAG H7 SINGLE n 1.085 0.0150 0.943 0.0187 +YXZ CAK H8 SINGLE n 1.085 0.0150 0.943 0.0175 +YXZ CAR H9 SINGLE n 1.092 0.0100 0.988 0.0100 +YXZ CAR H20 SINGLE n 1.092 0.0100 0.988 0.0100 +YXZ CAP H10 SINGLE n 1.092 0.0100 0.982 0.0161 +YXZ CAP H21 SINGLE n 1.092 0.0100 0.982 0.0161 +YXZ CAN H11 SINGLE n 1.092 0.0100 0.982 0.0163 +YXZ CAN H12 SINGLE n 1.092 0.0100 0.982 0.0163 +YXZ CAO H13 SINGLE n 1.092 0.0100 0.982 0.0163 +YXZ CAO H14 SINGLE n 1.092 0.0100 0.982 0.0163 +YXZ CAQ H15 SINGLE n 1.092 0.0100 0.983 0.0200 +YXZ CAQ H16 SINGLE n 1.092 0.0100 0.983 0.0200 +YXZ NBE H17 SINGLE n 1.018 0.0520 0.881 0.0200 +YXZ NBE H18 SINGLE n 1.018 0.0520 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -175,85 +221,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YXZ CL RU NAU 151.492 3.000 -YXZ CL RU NAV 95.607 3.000 -YXZ NAU RU NAV 82.774 3.000 -YXZ RU NAU CAJ 109.500 3.000 -YXZ RU NAU CBA 109.500 3.000 -YXZ CAJ NAU CBA 109.470 3.000 -YXZ NAU CAJ HAJ1 109.470 3.000 -YXZ NAU CAJ HAJ2 109.470 3.000 -YXZ NAU CAJ CAF 109.500 3.000 -YXZ HAJ1 CAJ HAJ2 107.900 3.000 -YXZ HAJ1 CAJ CAF 109.470 3.000 -YXZ HAJ2 CAJ CAF 109.470 3.000 -YXZ CAJ CAF HAF 120.000 3.000 -YXZ CAJ CAF CAH 120.000 3.000 -YXZ HAF CAF CAH 120.000 3.000 -YXZ CAF CAH CAL 180.000 3.000 -YXZ RU NAV CAK 120.000 3.000 -YXZ RU NAV CBB 120.000 3.000 -YXZ CAK NAV CBB 120.000 3.000 -YXZ NAV CAK HAK 120.000 3.000 -YXZ NAV CAK CAG 120.000 3.000 -YXZ HAK CAK CAG 120.000 3.000 -YXZ CAK CAG HAG 120.000 3.000 -YXZ CAK CAG CAI 120.000 3.000 -YXZ HAG CAG CAI 120.000 3.000 -YXZ CAG CAI HAI 120.000 3.000 -YXZ CAG CAI CAM 120.000 3.000 -YXZ HAI CAI CAM 120.000 3.000 -YXZ CAI CAM HAM 120.000 3.000 -YXZ CAI CAM CBB 120.000 3.000 -YXZ HAM CAM CBB 120.000 3.000 -YXZ NAV CBB NBF 120.000 3.000 -YXZ NAV CBB CAM 120.000 3.000 -YXZ NBF CBB CAM 120.000 3.000 -YXZ CBB NBF CBA 120.000 3.000 -YXZ CBB NBF CAR 120.000 3.000 -YXZ CBA NBF CAR 112.000 3.000 -YXZ NBF CBA HBA 109.470 3.000 -YXZ NBF CBA CAL 111.600 3.000 -YXZ NBF CBA NAU 109.500 3.000 -YXZ HBA CBA CAL 108.810 3.000 -YXZ HBA CBA NAU 109.500 3.000 -YXZ CAL CBA NAU 109.500 3.000 -YXZ CBA CAL HAL 120.000 3.000 -YXZ CBA CAL CAH 120.000 3.000 -YXZ HAL CAL CAH 120.000 3.000 -YXZ NBF CAR HAR1 109.470 3.000 -YXZ NBF CAR HAR2 109.470 3.000 -YXZ NBF CAR CAP 105.000 3.000 -YXZ HAR1 CAR HAR2 107.900 3.000 -YXZ HAR1 CAR CAP 109.470 3.000 -YXZ HAR2 CAR CAP 109.470 3.000 -YXZ CAR CAP HAP1 109.470 3.000 -YXZ CAR CAP HAP2 109.470 3.000 -YXZ CAR CAP CAN 111.000 3.000 -YXZ HAP1 CAP HAP2 107.900 3.000 -YXZ HAP1 CAP CAN 109.470 3.000 -YXZ HAP2 CAP CAN 109.470 3.000 -YXZ CAP CAN HAN1 109.470 3.000 -YXZ CAP CAN HAN2 109.470 3.000 -YXZ CAP CAN CAO 111.000 3.000 -YXZ HAN1 CAN HAN2 107.900 3.000 -YXZ HAN1 CAN CAO 109.470 3.000 -YXZ HAN2 CAN CAO 109.470 3.000 -YXZ CAN CAO HAO1 109.470 3.000 -YXZ CAN CAO HAO2 109.470 3.000 -YXZ CAN CAO CAQ 111.000 3.000 -YXZ HAO1 CAO HAO2 107.900 3.000 -YXZ HAO1 CAO CAQ 109.470 3.000 -YXZ HAO2 CAO CAQ 109.470 3.000 -YXZ CAO CAQ HAQ1 109.470 3.000 -YXZ CAO CAQ HAQ2 109.470 3.000 -YXZ CAO CAQ NBE 109.500 3.000 -YXZ HAQ1 CAQ HAQ2 107.900 3.000 -YXZ HAQ1 CAQ NBE 109.500 3.000 -YXZ HAQ2 CAQ NBE 109.500 3.000 -YXZ CAQ NBE HBE2 109.500 3.000 -YXZ CAQ NBE HBE1 109.500 3.000 -YXZ HBE2 NBE HBE1 109.500 3.000 +YXZ CAH CAL CBA 117.550 1.50 +YXZ CAH CAL H1 121.210 1.50 +YXZ CBA CAL H1 121.240 1.50 +YXZ CAF CAH CAL 119.739 1.50 +YXZ CAF CAH H2 120.410 1.50 +YXZ CAL CAH H2 119.846 1.50 +YXZ CAH CAF CAJ 118.344 1.50 +YXZ CAH CAF H3 120.895 1.50 +YXZ CAJ CAF H3 120.760 1.50 +YXZ CAF CAJ NAU 123.737 1.50 +YXZ CAF CAJ H4 118.470 1.50 +YXZ NAU CAJ H4 117.784 1.50 +YXZ CAJ NAU CBA 117.649 2.11 +YXZ CAL CBA NAU 122.996 1.50 +YXZ CAL CBA NBF 121.372 1.50 +YXZ NAU CBA NBF 115.632 1.50 +YXZ CBA NBF CBB 119.702 3.00 +YXZ CBA NBF CAR 120.149 2.26 +YXZ CBB NBF CAR 120.149 2.26 +YXZ NBF CBB NAV 115.632 1.50 +YXZ NBF CBB CAM 121.372 1.50 +YXZ NAV CBB CAM 122.996 1.50 +YXZ CBB CAM CAI 117.550 1.50 +YXZ CBB CAM H5 121.240 1.50 +YXZ CAI CAM H5 121.210 1.50 +YXZ CAM CAI CAG 119.739 1.50 +YXZ CAM CAI H6 119.846 1.50 +YXZ CAG CAI H6 120.410 1.50 +YXZ CAK CAG CAI 118.344 1.50 +YXZ CAK CAG H7 120.760 1.50 +YXZ CAI CAG H7 120.895 1.50 +YXZ NAV CAK CAG 123.737 1.50 +YXZ NAV CAK H8 117.784 1.50 +YXZ CAG CAK H8 118.470 1.50 +YXZ CBB NAV CAK 117.649 2.11 +YXZ NBF CAR CAP 112.732 1.50 +YXZ NBF CAR H9 108.990 1.50 +YXZ NBF CAR H20 108.990 1.50 +YXZ CAP CAR H9 108.953 1.50 +YXZ CAP CAR H20 108.953 1.50 +YXZ H9 CAR H20 107.766 1.50 +YXZ CAR CAP CAN 113.054 3.00 +YXZ CAR CAP H10 109.196 1.50 +YXZ CAR CAP H21 109.196 1.50 +YXZ CAN CAP H10 108.993 1.92 +YXZ CAN CAP H21 108.993 1.92 +YXZ H10 CAP H21 107.958 2.23 +YXZ CAP CAN CAO 113.616 3.00 +YXZ CAP CAN H11 108.819 1.50 +YXZ CAP CAN H12 108.819 1.50 +YXZ CAO CAN H11 108.819 1.50 +YXZ CAO CAN H12 108.819 1.50 +YXZ H11 CAN H12 107.566 1.82 +YXZ CAN CAO CAQ 113.406 1.50 +YXZ CAN CAO H13 108.993 1.92 +YXZ CAN CAO H14 108.993 1.92 +YXZ CAQ CAO H13 108.846 1.54 +YXZ CAQ CAO H14 108.846 1.54 +YXZ H13 CAO H14 107.958 2.23 +YXZ CAO CAQ NBE 114.066 3.00 +YXZ CAO CAQ H15 109.277 3.00 +YXZ CAO CAQ H16 109.277 3.00 +YXZ NBE CAQ H15 108.448 3.00 +YXZ NBE CAQ H16 108.448 3.00 +YXZ H15 CAQ H16 107.705 3.00 +YXZ CAQ NBE H17 109.340 3.00 +YXZ CAQ NBE H18 109.340 3.00 +YXZ H17 NBE H18 108.079 3.00 +YXZ NAU RU CL 180.0 5.0 +YXZ NAU RU NAV 90.0 5.0 +YXZ CL RU NAV 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -265,72 +303,100 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YXZ var_1 CL RU NAU CAJ 128.060 20.000 3 -YXZ var_2 RU NAU CBA NBF -0.298 20.000 3 -YXZ var_3 RU NAU CAJ CAF -179.897 20.000 3 -YXZ var_4 NAU CAJ CAF CAH -0.189 20.000 3 -YXZ var_5 CAJ CAF CAH CAL 0.034 20.000 3 -YXZ var_6 CL RU NAV CBB 115.246 20.000 3 -YXZ CONST_1 RU NAV CAK CAG 0.000 0.000 0 -YXZ CONST_2 NAV CAK CAG CAI 0.000 0.000 0 -YXZ CONST_3 CAK CAG CAI CAM 0.000 0.000 0 -YXZ CONST_4 CAG CAI CAM CBB 0.000 0.000 0 -YXZ CONST_5 RU NAV CBB NBF 0.000 0.000 0 -YXZ CONST_6 NAV CBB CAM CAI 0.000 0.000 0 -YXZ var_7 NAV CBB NBF CAR -111.315 20.000 3 -YXZ var_8 CBB NBF CBA CAL 0.000 20.000 3 -YXZ var_9 NBF CBA CAL CAH -179.857 20.000 3 -YXZ var_10 CBA CAL CAH CAF 0.187 20.000 3 -YXZ var_11 CBB NBF CAR CAP -103.182 20.000 3 -YXZ var_12 NBF CAR CAP CAN 180.000 20.000 3 -YXZ var_13 CAR CAP CAN CAO 180.000 20.000 3 -YXZ var_14 CAP CAN CAO CAQ 180.000 20.000 3 -YXZ var_15 CAN CAO CAQ NBE 180.000 20.000 3 -YXZ var_16 CAO CAQ NBE HBE1 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -YXZ chir_01 NAU CAJ CBA RU positiv . . . . . -YXZ chir_02 CBA CAL NAU NBF positiv . . . . . -YXZ chir_03 RU NAV . CL cross5 . NAU . . . +YXZ const_25 CAK CAG CAI CAM 0.000 0.0 1 +YXZ const_28 H7 CAG CAI H6 0.000 0.0 1 +YXZ const_21 CAI CAG CAK NAV 0.000 0.0 1 +YXZ const_24 H7 CAG CAK H8 0.000 0.0 1 +YXZ const_19 CAG CAK NAV CBB 0.000 0.0 1 +YXZ sp3_sp3_1 CAN CAP CAR NBF 180.000 10.0 3 +YXZ sp3_sp3_10 CAO CAN CAP CAR 180.000 10.0 3 +YXZ sp3_sp3_19 CAP CAN CAO CAQ 180.000 10.0 3 +YXZ sp3_sp3_28 CAN CAO CAQ NBE 180.000 10.0 3 +YXZ sp3_sp3_37 CAO CAQ NBE H17 180.000 10.0 3 +YXZ const_sp2_sp2_1 CAF CAH CAL CBA 0.000 0.0 1 +YXZ const_sp2_sp2_4 H2 CAH CAL H1 0.000 0.0 1 +YXZ const_33 CAH CAL CBA NAU 0.000 0.0 1 +YXZ const_36 H1 CAL CBA NBF 0.000 0.0 1 +YXZ const_sp2_sp2_5 CAJ CAF CAH CAL 0.000 0.0 1 +YXZ const_sp2_sp2_8 H3 CAF CAH H2 0.000 0.0 1 +YXZ const_sp2_sp2_9 CAH CAF CAJ NAU 0.000 0.0 1 +YXZ const_12 H3 CAF CAJ H4 0.000 0.0 1 +YXZ const_13 CAF CAJ NAU CBA 0.000 0.0 1 +YXZ const_15 CAL CBA NAU CAJ 0.000 0.0 1 +YXZ sp2_sp2_37 CAL CBA NBF CAR 180.000 5.0 2 +YXZ sp2_sp2_40 NAU CBA NBF CBB 180.000 5.0 2 +YXZ sp2_sp3_2 CBA NBF CAR CAP 120.000 20.0 6 +YXZ sp2_sp2_41 CAM CBB NBF CAR 180.000 5.0 2 +YXZ sp2_sp2_44 NAV CBB NBF CBA 180.000 5.0 2 +YXZ const_17 CAM CBB NAV CAK 0.000 0.0 1 +YXZ const_45 CAI CAM CBB NAV 0.000 0.0 1 +YXZ const_48 H5 CAM CBB NBF 0.000 0.0 1 +YXZ const_29 CAG CAI CAM CBB 0.000 0.0 1 +YXZ const_32 H6 CAI CAM H5 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YXZ plan-1 CAL 0.020 -YXZ plan-1 CAH 0.020 -YXZ plan-1 CBA 0.020 -YXZ plan-1 HAL 0.020 +YXZ plan-1 CAG 0.020 +YXZ plan-1 CAI 0.020 +YXZ plan-1 CAK 0.020 +YXZ plan-1 CAM 0.020 +YXZ plan-1 CBB 0.020 +YXZ plan-1 H5 0.020 +YXZ plan-1 H6 0.020 +YXZ plan-1 H7 0.020 +YXZ plan-1 H8 0.020 +YXZ plan-1 NAV 0.020 +YXZ plan-1 NBF 0.020 YXZ plan-2 CAF 0.020 YXZ plan-2 CAH 0.020 YXZ plan-2 CAJ 0.020 -YXZ plan-2 HAF 0.020 -YXZ plan-3 NBF 0.020 +YXZ plan-2 CAL 0.020 +YXZ plan-2 CBA 0.020 +YXZ plan-2 H1 0.020 +YXZ plan-2 H2 0.020 +YXZ plan-2 H3 0.020 +YXZ plan-2 H4 0.020 +YXZ plan-2 NAU 0.020 +YXZ plan-2 NBF 0.020 +YXZ plan-3 CAR 0.020 YXZ plan-3 CBA 0.020 YXZ plan-3 CBB 0.020 -YXZ plan-3 CAR 0.020 -YXZ plan-4 CBB 0.020 -YXZ plan-4 NBF 0.020 -YXZ plan-4 CAM 0.020 -YXZ plan-4 NAV 0.020 -YXZ plan-4 CAI 0.020 -YXZ plan-4 CAG 0.020 -YXZ plan-4 CAK 0.020 -YXZ plan-4 HAM 0.020 -YXZ plan-4 HAI 0.020 -YXZ plan-4 HAG 0.020 -YXZ plan-4 HAK 0.020 -YXZ plan-4 RU 0.020 +YXZ plan-3 NBF 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YXZ ring-1 CBB YES +YXZ ring-1 CAM YES +YXZ ring-1 CAI YES +YXZ ring-1 CAG YES +YXZ ring-1 CAK YES +YXZ ring-1 NAV YES +YXZ ring-2 CAL YES +YXZ ring-2 CAH YES +YXZ ring-2 CAF YES +YXZ ring-2 CAJ YES +YXZ ring-2 NAU YES +YXZ ring-2 CBA YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YXZ acedrg 290 "dictionary generator" +YXZ acedrg_database 12 "data source" +YXZ rdkit 2019.09.1 "Chemoinformatics tool" +YXZ servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +YXZ servalcat 0.4.62 'optimization tool' diff --git a/z/ZEM.cif b/z/ZEM.cif index 9a1a018607..d26fc372e7 100644 --- a/z/ZEM.cif +++ b/z/ZEM.cif @@ -7,92 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZEM ZEM '20-OXO-PROTOPORPHYRIN IX CONTAINING ' NON-POLYMER 74 44 . +ZEM ZEM "20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)" NON-POLYMER 73 43 . data_comp_ZEM + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZEM O2D O OC -0.500 0.000 0.000 0.000 -ZEM CGD C C 0.000 1.031 0.704 0.079 -ZEM O1D O OC -0.500 2.079 0.309 0.637 -ZEM CBD C CH2 0.000 1.026 2.098 -0.528 -ZEM HBD1 H H 0.000 1.683 2.077 -1.400 -ZEM HBD2 H H 0.000 1.436 2.782 0.218 -ZEM CAD C CH2 0.000 -0.364 2.571 -0.947 -ZEM HAD1 H H 0.000 -1.029 2.509 -0.082 -ZEM HAD2 H H 0.000 -0.734 1.913 -1.736 -ZEM C3D C CR5 0.000 -0.322 4.016 -1.461 -ZEM C4D C CR5 0.000 -0.360 5.210 -0.651 -ZEM CHA C C1 0.000 -0.342 5.240 0.737 -ZEM HHA H H 0.000 -0.125 4.314 1.242 -ZEM C2D C CR5 0.000 -0.282 4.421 -2.753 -ZEM CMD C CH3 0.000 -0.318 3.524 -3.986 -ZEM HMD3 H H 0.000 -1.208 3.704 -4.533 -ZEM HMD2 H H 0.000 0.520 3.731 -4.603 -ZEM HMD1 H H 0.000 -0.290 2.507 -3.689 -ZEM C1D C CR5 0.000 -0.304 5.867 -2.744 -ZEM ND N NR5 0.000 -0.563 6.303 -1.464 -ZEM CHD C C1 0.000 -0.234 6.681 -3.871 -ZEM HHD H H 0.000 0.029 6.212 -4.804 -ZEM C4C C CR5 0.000 -0.477 8.054 -3.891 -ZEM NC N NR5 0.000 -0.857 8.798 -2.792 -ZEM ZN ZN ZN 0.000 -1.114 8.182 -0.875 -ZEM C3C C CR5 0.000 -0.376 8.908 -5.053 -ZEM CAC C C1 0.000 0.069 8.494 -6.323 -ZEM HAC H H 0.000 0.850 7.752 -6.339 -ZEM CBC C C2 0.000 -0.411 8.956 -7.612 -ZEM HBC2 H H 0.000 -0.005 8.576 -8.567 -ZEM HBC1 H H 0.000 -1.209 9.714 -7.710 -ZEM C2C C CR5 0.000 -0.766 10.151 -4.665 -ZEM CMC C CH3 0.000 -0.887 11.413 -5.528 -ZEM HMC3 H H 0.000 -1.882 11.781 -5.488 -ZEM HMC2 H H 0.000 -0.225 12.160 -5.168 -ZEM HMC1 H H 0.000 -0.641 11.185 -6.535 -ZEM C1C C CR5 0.000 -1.028 10.092 -3.244 -ZEM CHC C C1 0.000 -1.361 11.190 -2.449 -ZEM HHC H H 0.000 -1.485 12.132 -2.957 -ZEM C4B C CR5 0.000 -1.551 11.195 -1.067 -ZEM NB N NR5 0.000 -1.425 10.097 -0.244 -ZEM C3B C CR5 0.000 -1.931 12.348 -0.281 -ZEM CAB C C1 0.000 -2.330 13.593 -0.802 -ZEM HAB H H 0.000 -1.783 13.970 -1.651 -ZEM CBB C C2 0.000 -3.413 14.412 -0.295 -ZEM HBB2 H H 0.000 -3.681 15.384 -0.746 -ZEM HBB1 H H 0.000 -4.029 14.108 0.570 -ZEM C2B C CR5 0.000 -1.835 11.986 1.023 -ZEM CMB C CH3 0.000 -2.088 12.902 2.227 -ZEM HMB3 H H 0.000 -2.886 12.516 2.811 -ZEM HMB2 H H 0.000 -1.214 12.958 2.827 -ZEM HMB1 H H 0.000 -2.342 13.875 1.890 -ZEM C1B C CR5 0.000 -1.465 10.580 1.050 -ZEM CHB C C 0.000 -1.254 9.802 2.203 -ZEM OZ O OH1 0.000 -1.320 10.433 3.400 -ZEM HZ H H 0.000 -1.159 9.798 4.114 -ZEM C4A C CR5 0.000 -0.989 8.422 2.211 -ZEM NA N NR5 0.000 -0.886 7.625 1.086 -ZEM C3A C CR5 0.000 -0.875 7.588 3.393 -ZEM CMA C CH3 0.000 -1.024 7.947 4.871 -ZEM HMA3 H H 0.000 -0.304 8.680 5.135 -ZEM HMA2 H H 0.000 -1.996 8.331 5.050 -ZEM HMA1 H H 0.000 -0.875 7.081 5.466 -ZEM C2A C CR5 0.000 -0.637 6.325 2.972 -ZEM C1A C CR5 0.000 -0.579 6.354 1.535 -ZEM CAA C CH2 0.000 -0.500 5.073 3.829 -ZEM HAA1 H H 0.000 -1.002 4.262 3.298 -ZEM HAA2 H H 0.000 -1.019 5.267 4.770 -ZEM CBA C CH2 0.000 0.938 4.680 4.113 -ZEM HBA1 H H 0.000 1.409 5.491 4.672 -ZEM HBA2 H H 0.000 1.452 4.552 3.158 -ZEM CGA C C 0.000 1.027 3.399 4.911 -ZEM O1A O OC -0.500 0.383 3.324 5.981 -ZEM O2A O OC -0.500 1.739 2.469 4.470 +ZEM ZN ZN ZN ZN 2.00 14.474 24.028 42.428 +ZEM NA NA N NRD5 -1 12.750 23.421 43.417 +ZEM NB NB N NRD5 0 13.628 25.753 41.606 +ZEM NC NC N NRD5 -1 16.209 24.548 41.442 +ZEM ND ND N NRD5 0 15.377 22.353 43.251 +ZEM C1A C1A C CR5 0 12.403 22.172 43.786 +ZEM CHA CHA C C1 0 13.364 21.147 43.884 +ZEM C4D C4D C CR5 0 14.764 21.241 43.728 +ZEM C1B C1B C CR5 0 12.294 26.052 41.837 +ZEM CHB CHB C C 0 11.648 25.599 43.057 +ZEM OZ OZ O OH1 0 11.159 26.552 43.850 +ZEM C4A C4A C CR5 0 11.594 24.187 43.434 +ZEM C1C C1C C CR5 0 16.373 25.500 40.494 +ZEM CHC CHC C C1 0 15.284 26.168 39.896 +ZEM C4B C4B C CR5 0 13.957 26.305 40.377 +ZEM C1D C1D C CR5 0 16.714 22.135 43.270 +ZEM CHD CHD C C1 0 17.642 23.084 42.802 +ZEM C4C C4C C CR5 0 17.467 24.122 41.845 +ZEM C2A C2A C CR5 0 11.040 22.142 44.031 +ZEM CAA CAA C CH2 0 10.272 20.926 44.480 +ZEM C3A C3A C CR5 0 10.528 23.394 43.806 +ZEM CMA CMA C CH3 0 9.095 23.829 43.947 +ZEM CBA CBA C CH2 0 10.313 20.707 45.990 +ZEM CGA CGA C C 0 9.850 19.327 46.446 +ZEM O1A O1A O O 0 8.624 19.140 46.595 +ZEM O2A O2A O OC -1 10.721 18.454 46.647 +ZEM C2B C2B C CR5 0 11.787 26.778 40.778 +ZEM CMB CMB C CH3 0 10.373 27.266 40.629 +ZEM C3B C3B C CR5 0 12.830 26.914 39.823 +ZEM CAB CAB C C1 0 12.703 27.655 38.550 +ZEM CBB CBB C C2 0 13.321 27.490 37.405 +ZEM C2C C2C C CR5 0 17.730 25.710 40.278 +ZEM CMC CMC C CH3 0 18.332 26.716 39.336 +ZEM C3C C3C C CR5 0 18.440 24.842 41.155 +ZEM CAC CAC C C1 0 19.900 24.618 41.300 +ZEM CBC CBC C C2 0 20.898 24.741 40.458 +ZEM C2D C2D C CR5 0 16.949 20.862 43.734 +ZEM CMD CMD C CH3 0 18.290 20.193 43.893 +ZEM C3D C3D C CR5 0 15.732 20.304 44.030 +ZEM CAD CAD C CH2 0 15.481 18.927 44.588 +ZEM CBD CBD C CH2 0 15.390 18.887 46.110 +ZEM CGD CGD C C 0 14.928 17.550 46.682 +ZEM O1D O1D O O 0 13.714 17.413 46.943 +ZEM O2D O2D O OC -1 15.786 16.660 46.861 +ZEM HHA HHA H H 0 13.029 20.297 44.132 +ZEM HZ HZ H H 0 10.819 26.215 44.590 +ZEM HHC HHC H H 0 15.470 26.645 39.100 +ZEM HHD HHD H H 0 18.537 22.938 43.071 +ZEM HAA1 HAA1 H H 0 10.641 20.129 44.039 +ZEM HAA2 HAA2 H H 0 9.335 20.997 44.196 +ZEM HMA1 HMA1 H H 0 8.511 23.179 43.523 +ZEM HMA2 HMA2 H H 0 8.970 24.693 43.523 +ZEM HMA3 HMA3 H H 0 8.868 23.898 44.889 +ZEM HBA1 HBA1 H H 0 9.747 21.387 46.424 +ZEM HBA2 HBA2 H H 0 11.236 20.847 46.305 +ZEM HMB1 HMB1 H H 0 10.375 28.173 40.282 +ZEM HMB2 HMB2 H H 0 9.929 27.256 41.491 +ZEM HMB3 HMB3 H H 0 9.893 26.688 40.013 +ZEM HAB HAB H H 0 12.010 28.295 38.512 +ZEM HBB1 HBB1 H H 0 13.109 28.044 36.672 +ZEM HBB2 HBB2 H H 0 13.984 26.826 37.316 +ZEM HMC1 HMC1 H H 0 19.197 27.001 39.671 +ZEM HMC2 HMC2 H H 0 17.752 27.491 39.265 +ZEM HMC3 HMC3 H H 0 18.443 26.314 38.459 +ZEM HAC HAC H H 0 20.170 24.237 42.121 +ZEM HBC1 HBC1 H H 0 21.774 24.530 40.736 +ZEM HBC2 HBC2 H H 0 20.746 25.050 39.580 +ZEM HMD1 HMD1 H H 0 18.287 19.623 44.679 +ZEM HMD2 HMD2 H H 0 18.985 20.861 43.998 +ZEM HMD3 HMD3 H H 0 18.479 19.654 43.107 +ZEM HAD1 HAD1 H H 0 16.192 18.315 44.298 +ZEM HAD2 HAD2 H H 0 14.644 18.574 44.215 +ZEM HBD1 HBD1 H H 0 14.766 19.588 46.409 +ZEM HBD2 HBD2 H H 0 16.276 19.099 46.486 loop_ _chem_comp_tree.comp_id @@ -100,179 +102,258 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ZEM O2D n/a CGD START -ZEM CGD O2D CBD . -ZEM O1D CGD . . -ZEM CBD CGD CAD . -ZEM HBD1 CBD . . -ZEM HBD2 CBD . . -ZEM CAD CBD C3D . -ZEM HAD1 CAD . . -ZEM HAD2 CAD . . -ZEM C3D CAD C2D . -ZEM C4D C3D CHA . -ZEM CHA C4D HHA . -ZEM HHA CHA . . -ZEM C2D C3D C1D . -ZEM CMD C2D HMD1 . -ZEM HMD3 CMD . . -ZEM HMD2 CMD . . -ZEM HMD1 CMD . . -ZEM C1D C2D CHD . -ZEM ND C1D . . -ZEM CHD C1D C4C . -ZEM HHD CHD . . -ZEM C4C CHD C3C . -ZEM NC C4C ZN . -ZEM ZN NC . . -ZEM C3C C4C C2C . -ZEM CAC C3C CBC . -ZEM HAC CAC . . -ZEM CBC CAC HBC1 . -ZEM HBC2 CBC . . -ZEM HBC1 CBC . . -ZEM C2C C3C C1C . -ZEM CMC C2C HMC1 . -ZEM HMC3 CMC . . -ZEM HMC2 CMC . . -ZEM HMC1 CMC . . -ZEM C1C C2C CHC . -ZEM CHC C1C C4B . -ZEM HHC CHC . . -ZEM C4B CHC C3B . -ZEM NB C4B . . -ZEM C3B C4B C2B . -ZEM CAB C3B CBB . -ZEM HAB CAB . . -ZEM CBB CAB HBB1 . -ZEM HBB2 CBB . . -ZEM HBB1 CBB . . -ZEM C2B C3B C1B . -ZEM CMB C2B HMB1 . -ZEM HMB3 CMB . . -ZEM HMB2 CMB . . -ZEM HMB1 CMB . . -ZEM C1B C2B CHB . -ZEM CHB C1B C4A . -ZEM OZ CHB HZ . -ZEM HZ OZ . . -ZEM C4A CHB C3A . -ZEM NA C4A . . -ZEM C3A C4A C2A . -ZEM CMA C3A HMA1 . -ZEM HMA3 CMA . . -ZEM HMA2 CMA . . -ZEM HMA1 CMA . . -ZEM C2A C3A CAA . -ZEM C1A C2A . . -ZEM CAA C2A CBA . -ZEM HAA1 CAA . . -ZEM HAA2 CAA . . -ZEM CBA CAA CGA . -ZEM HBA1 CBA . . -ZEM HBA2 CBA . . -ZEM CGA CBA O2A . -ZEM O1A CGA . . -ZEM O2A CGA . END -ZEM ZN NA . ADD -ZEM ZN NB . ADD -ZEM ZN ND . ADD -ZEM NA C1A . ADD -ZEM NB C1B . ADD -ZEM NC C1C . ADD -ZEM ND C4D . ADD -ZEM C1A CHA . ADD +ZEM O2D n/a CGD START +ZEM CGD O2D CBD . +ZEM O1D CGD . . +ZEM CBD CGD CAD . +ZEM HBD1 CBD . . +ZEM HBD2 CBD . . +ZEM CAD CBD C3D . +ZEM HAD1 CAD . . +ZEM HAD2 CAD . . +ZEM C3D CAD C2D . +ZEM C4D C3D CHA . +ZEM CHA C4D HHA . +ZEM HHA CHA . . +ZEM C2D C3D C1D . +ZEM CMD C2D HMD1 . +ZEM HMD3 CMD . . +ZEM HMD2 CMD . . +ZEM HMD1 CMD . . +ZEM C1D C2D CHD . +ZEM ND C1D . . +ZEM CHD C1D C4C . +ZEM HHD CHD . . +ZEM C4C CHD C3C . +ZEM NC C4C ZN . +ZEM ZN NC . . +ZEM C3C C4C C2C . +ZEM CAC C3C CBC . +ZEM HAC CAC . . +ZEM CBC CAC HBC1 . +ZEM HBC2 CBC . . +ZEM HBC1 CBC . . +ZEM C2C C3C C1C . +ZEM CMC C2C HMC1 . +ZEM HMC3 CMC . . +ZEM HMC2 CMC . . +ZEM HMC1 CMC . . +ZEM C1C C2C CHC . +ZEM CHC C1C C4B . +ZEM HHC CHC . . +ZEM C4B CHC C3B . +ZEM NB C4B . . +ZEM C3B C4B C2B . +ZEM CAB C3B CBB . +ZEM HAB CAB . . +ZEM CBB CAB HBB1 . +ZEM HBB2 CBB . . +ZEM HBB1 CBB . . +ZEM C2B C3B C1B . +ZEM CMB C2B HMB1 . +ZEM HMB3 CMB . . +ZEM HMB2 CMB . . +ZEM HMB1 CMB . . +ZEM C1B C2B CHB . +ZEM CHB C1B C4A . +ZEM OZ CHB HZ . +ZEM HZ OZ . . +ZEM C4A CHB C3A . +ZEM NA C4A . . +ZEM C3A C4A C2A . +ZEM CMA C3A HMA1 . +ZEM HMA3 CMA . . +ZEM HMA2 CMA . . +ZEM HMA1 CMA . . +ZEM C2A C3A CAA . +ZEM C1A C2A . . +ZEM CAA C2A CBA . +ZEM HAA1 CAA . . +ZEM HAA2 CAA . . +ZEM CBA CAA CGA . +ZEM HBA1 CBA . . +ZEM HBA2 CBA . . +ZEM CGA CBA O2A . +ZEM O1A CGA . . +ZEM O2A CGA . END +ZEM ZN NA . ADD +ZEM ZN NB . ADD +ZEM ZN ND . ADD +ZEM NA C1A . ADD +ZEM NB C1B . ADD +ZEM NC C1C . ADD +ZEM ND C4D . ADD +ZEM C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZEM NA N[5a](C[5a]C[5a]C)2{2|C<4>} +ZEM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ZEM NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ZEM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +ZEM C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM CHA C(C[5a]C[5a]N[5a])2(H) +ZEM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){2|C<3>} +ZEM CHB C(C[5a]C[5a]N[5a])2(OH) +ZEM OZ O(CC[5a]2)(H) +ZEM C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){1|C<3>,1|C<4>} +ZEM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ZEM CHC C(C[5a]C[5a]N[5a])2(H) +ZEM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM CHD C(C[5a]C[5a]N[5a])2(H) +ZEM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZEM C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZEM CAA C(C[5a]C[5a]2)(CCHH)(H)2 +ZEM C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZEM CMA C(C[5a]C[5a]2)(H)3 +ZEM CBA C(CC[5a]HH)(COO)(H)2 +ZEM CGA C(CCHH)(O)2 +ZEM O1A O(CCO) +ZEM O2A O(CCO) +ZEM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZEM CMB C(C[5a]C[5a]2)(H)3 +ZEM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ZEM CAB C(C[5a]C[5a]2)(CHH)(H) +ZEM CBB C(CC[5a]H)(H)2 +ZEM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZEM CMC C(C[5a]C[5a]2)(H)3 +ZEM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ZEM CAC C(C[5a]C[5a]2)(CHH)(H) +ZEM CBC C(CC[5a]H)(H)2 +ZEM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZEM CMD C(C[5a]C[5a]2)(H)3 +ZEM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZEM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +ZEM CBD C(CC[5a]HH)(COO)(H)2 +ZEM CGD C(CCHH)(O)2 +ZEM O1D O(CCO) +ZEM O2D O(CCO) +ZEM HHA H(CC[5a]2) +ZEM HZ H(OC) +ZEM HHC H(CC[5a]2) +ZEM HHD H(CC[5a]2) +ZEM HAA1 H(CC[5a]CH) +ZEM HAA2 H(CC[5a]CH) +ZEM HMA1 H(CC[5a]HH) +ZEM HMA2 H(CC[5a]HH) +ZEM HMA3 H(CC[5a]HH) +ZEM HBA1 H(CCCH) +ZEM HBA2 H(CCCH) +ZEM HMB1 H(CC[5a]HH) +ZEM HMB2 H(CC[5a]HH) +ZEM HMB3 H(CC[5a]HH) +ZEM HAB H(CC[5a]C) +ZEM HBB1 H(CCH) +ZEM HBB2 H(CCH) +ZEM HMC1 H(CC[5a]HH) +ZEM HMC2 H(CC[5a]HH) +ZEM HMC3 H(CC[5a]HH) +ZEM HAC H(CC[5a]C) +ZEM HBC1 H(CCH) +ZEM HBC2 H(CCH) +ZEM HMD1 H(CC[5a]HH) +ZEM HMD2 H(CC[5a]HH) +ZEM HMD3 H(CC[5a]HH) +ZEM HAD1 H(CC[5a]CH) +ZEM HAD2 H(CC[5a]CH) +ZEM HBD1 H(CCCH) +ZEM HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZEM ZN NA single 2.150 0.020 2.150 0.020 -ZEM ZN NB single 2.150 0.020 2.150 0.020 -ZEM ZN NC single 2.150 0.020 2.150 0.020 -ZEM ZN ND single 2.150 0.020 2.150 0.020 -ZEM NA C1A single 1.337 0.020 1.337 0.020 -ZEM NA C4A single 1.337 0.020 1.337 0.020 -ZEM NB C1B single 1.337 0.020 1.337 0.020 -ZEM NB C4B double 1.337 0.020 1.337 0.020 -ZEM NC C1C single 1.337 0.020 1.337 0.020 -ZEM NC C4C single 1.337 0.020 1.337 0.020 -ZEM ND C4D single 1.337 0.020 1.337 0.020 -ZEM ND C1D double 1.337 0.020 1.337 0.020 -ZEM C1A CHA single 1.483 0.020 1.483 0.020 -ZEM C1A C2A double 1.490 0.020 1.490 0.020 -ZEM CHA C4D double 1.483 0.020 1.483 0.020 -ZEM HHA CHA single 1.082 0.013 0.975 0.010 -ZEM C4D C3D single 1.490 0.020 1.490 0.020 -ZEM CHB C1B double 1.490 0.020 1.490 0.020 -ZEM C1B C2B single 1.490 0.020 1.490 0.020 -ZEM OZ CHB single 1.330 0.020 1.330 0.020 -ZEM C4A CHB single 1.490 0.020 1.490 0.020 -ZEM HZ OZ single 0.970 0.012 0.839 0.014 -ZEM C3A C4A double 1.490 0.020 1.490 0.020 -ZEM CHC C1C double 1.483 0.020 1.483 0.020 -ZEM C1C C2C single 1.490 0.020 1.490 0.020 -ZEM C4B CHC single 1.483 0.020 1.483 0.020 -ZEM HHC CHC single 1.082 0.013 0.975 0.010 -ZEM C3B C4B single 1.490 0.020 1.490 0.020 -ZEM CHD C1D single 1.483 0.020 1.483 0.020 -ZEM C1D C2D single 1.490 0.020 1.490 0.020 -ZEM C4C CHD double 1.483 0.020 1.483 0.020 -ZEM HHD CHD single 1.082 0.013 0.975 0.010 -ZEM C3C C4C single 1.490 0.020 1.490 0.020 -ZEM CAA C2A single 1.510 0.020 1.510 0.020 -ZEM C2A C3A single 1.490 0.020 1.490 0.020 -ZEM CBA CAA single 1.524 0.020 1.524 0.020 -ZEM HAA1 CAA single 1.089 0.010 0.989 0.005 -ZEM HAA2 CAA single 1.089 0.010 0.989 0.005 -ZEM CMA C3A single 1.506 0.020 1.506 0.020 -ZEM HMA1 CMA single 1.089 0.010 0.989 0.005 -ZEM HMA2 CMA single 1.089 0.010 0.989 0.005 -ZEM HMA3 CMA single 1.089 0.010 0.989 0.005 -ZEM CGA CBA single 1.510 0.020 1.510 0.020 -ZEM HBA1 CBA single 1.089 0.010 0.989 0.005 -ZEM HBA2 CBA single 1.089 0.010 0.989 0.005 -ZEM O1A CGA deloc 1.250 0.020 1.250 0.020 -ZEM O2A CGA deloc 1.250 0.020 1.250 0.020 -ZEM CMB C2B single 1.506 0.020 1.506 0.020 -ZEM C2B C3B double 1.490 0.020 1.490 0.020 -ZEM HMB1 CMB single 1.089 0.010 0.989 0.005 -ZEM HMB2 CMB single 1.089 0.010 0.989 0.005 -ZEM HMB3 CMB single 1.089 0.010 0.989 0.005 -ZEM CAB C3B single 1.483 0.020 1.483 0.020 -ZEM CBB CAB double 1.320 0.020 1.320 0.020 -ZEM HAB CAB single 1.082 0.013 0.975 0.010 -ZEM HBB1 CBB single 1.082 0.013 0.975 0.010 -ZEM HBB2 CBB single 1.082 0.013 0.975 0.010 -ZEM CMC C2C single 1.506 0.020 1.506 0.020 -ZEM C2C C3C double 1.490 0.020 1.490 0.020 -ZEM HMC1 CMC single 1.089 0.010 0.989 0.005 -ZEM HMC2 CMC single 1.089 0.010 0.989 0.005 -ZEM HMC3 CMC single 1.089 0.010 0.989 0.005 -ZEM CAC C3C single 1.483 0.020 1.483 0.020 -ZEM CBC CAC double 1.320 0.020 1.320 0.020 -ZEM HAC CAC single 1.082 0.013 0.975 0.010 -ZEM HBC1 CBC single 1.082 0.013 0.975 0.010 -ZEM HBC2 CBC single 1.082 0.013 0.975 0.010 -ZEM CMD C2D single 1.506 0.020 1.506 0.020 -ZEM C2D C3D double 1.490 0.020 1.490 0.020 -ZEM HMD1 CMD single 1.089 0.010 0.989 0.005 -ZEM HMD2 CMD single 1.089 0.010 0.989 0.005 -ZEM HMD3 CMD single 1.089 0.010 0.989 0.005 -ZEM C3D CAD single 1.510 0.020 1.510 0.020 -ZEM CAD CBD single 1.524 0.020 1.524 0.020 -ZEM HAD1 CAD single 1.089 0.010 0.989 0.005 -ZEM HAD2 CAD single 1.089 0.010 0.989 0.005 -ZEM CBD CGD single 1.510 0.020 1.510 0.020 -ZEM HBD1 CBD single 1.089 0.010 0.989 0.005 -ZEM HBD2 CBD single 1.089 0.010 0.989 0.005 -ZEM O1D CGD deloc 1.250 0.020 1.250 0.020 -ZEM CGD O2D deloc 1.250 0.020 1.250 0.020 +ZEM ZN NA SING n 2.08 0.05 2.08 0.05 +ZEM ZN NB SING n 2.08 0.05 2.08 0.05 +ZEM ZN NC SING n 2.08 0.05 2.08 0.05 +ZEM ZN ND SING n 2.08 0.05 2.08 0.05 +ZEM NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +ZEM NA C4A SINGLE y 1.391 0.0124 1.391 0.0124 +ZEM NB C1B DOUBLE y 1.391 0.0124 1.391 0.0124 +ZEM NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +ZEM NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +ZEM NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +ZEM ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +ZEM ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +ZEM C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +ZEM C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +ZEM CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +ZEM C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +ZEM C1B CHB SINGLE n 1.457 0.0200 1.457 0.0200 +ZEM C1B C2B SINGLE y 1.380 0.0158 1.380 0.0158 +ZEM CHB OZ SINGLE n 1.322 0.0200 1.322 0.0200 +ZEM CHB C4A DOUBLE n 1.457 0.0200 1.457 0.0200 +ZEM C4A C3A SINGLE y 1.376 0.0173 1.376 0.0173 +ZEM C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +ZEM C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +ZEM CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +ZEM C4B C3B SINGLE y 1.388 0.0111 1.388 0.0111 +ZEM C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +ZEM C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +ZEM CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +ZEM C4C C3C DOUBLE y 1.388 0.0111 1.388 0.0111 +ZEM C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +ZEM C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +ZEM CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +ZEM C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +ZEM CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +ZEM CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +ZEM CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +ZEM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +ZEM C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +ZEM C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +ZEM CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +ZEM C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +ZEM C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +ZEM C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +ZEM CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +ZEM C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +ZEM C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +ZEM C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +ZEM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +ZEM CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +ZEM CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +ZEM CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +ZEM CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +ZEM OZ HZ SINGLE n 0.966 0.0059 0.882 0.0200 +ZEM CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +ZEM CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +ZEM CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +ZEM CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +ZEM CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +ZEM CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +ZEM CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +ZEM CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +ZEM CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +ZEM CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +ZEM CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +ZEM CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +ZEM CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZEM CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +ZEM CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +ZEM CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +ZEM CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -281,151 +362,143 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZEM O2D CGD O1D 123.000 3.000 -ZEM O2D CGD CBD 118.500 3.000 -ZEM O1D CGD CBD 118.500 3.000 -ZEM CGD CBD HBD1 109.470 3.000 -ZEM CGD CBD HBD2 109.470 3.000 -ZEM CGD CBD CAD 109.470 3.000 -ZEM HBD1 CBD HBD2 107.900 3.000 -ZEM HBD1 CBD CAD 109.470 3.000 -ZEM HBD2 CBD CAD 109.470 3.000 -ZEM CBD CAD HAD1 109.470 3.000 -ZEM CBD CAD HAD2 109.470 3.000 -ZEM CBD CAD C3D 109.470 3.000 -ZEM HAD1 CAD HAD2 107.900 3.000 -ZEM HAD1 CAD C3D 109.470 3.000 -ZEM HAD2 CAD C3D 109.470 3.000 -ZEM CAD C3D C4D 126.000 3.000 -ZEM CAD C3D C2D 126.000 3.000 -ZEM C4D C3D C2D 108.000 3.000 -ZEM C3D C4D CHA 117.000 3.000 -ZEM C3D C4D ND 108.000 3.000 -ZEM CHA C4D ND 108.000 3.000 -ZEM C4D CHA HHA 120.000 3.000 -ZEM C4D CHA C1A 120.000 3.000 -ZEM HHA CHA C1A 120.000 3.000 -ZEM C3D C2D CMD 126.000 3.000 -ZEM C3D C2D C1D 108.000 3.000 -ZEM CMD C2D C1D 126.000 3.000 -ZEM C2D CMD HMD3 109.470 3.000 -ZEM C2D CMD HMD2 109.470 3.000 -ZEM C2D CMD HMD1 109.470 3.000 -ZEM HMD3 CMD HMD2 109.470 3.000 -ZEM HMD3 CMD HMD1 109.470 3.000 -ZEM HMD2 CMD HMD1 109.470 3.000 -ZEM C2D C1D ND 108.000 3.000 -ZEM C2D C1D CHD 117.000 3.000 -ZEM ND C1D CHD 108.000 3.000 -ZEM C1D ND ZN 108.000 3.000 -ZEM C1D ND C4D 108.000 3.000 -ZEM ZN ND C4D 108.000 3.000 -ZEM C1D CHD HHD 120.000 3.000 -ZEM C1D CHD C4C 120.000 3.000 -ZEM HHD CHD C4C 120.000 3.000 -ZEM CHD C4C NC 108.000 3.000 -ZEM CHD C4C C3C 117.000 3.000 -ZEM NC C4C C3C 108.000 3.000 -ZEM C4C NC ZN 108.000 3.000 -ZEM C4C NC C1C 108.000 3.000 -ZEM ZN NC C1C 108.000 3.000 -ZEM NC ZN NA 180.000 3.000 -ZEM NC ZN NB 90.000 3.000 -ZEM NC ZN ND 90.000 3.000 -ZEM NA ZN NB 90.000 3.000 -ZEM NA ZN ND 90.000 3.000 -ZEM NB ZN ND 180.000 3.000 -ZEM C4C C3C CAC 117.000 3.000 -ZEM C4C C3C C2C 108.000 3.000 -ZEM CAC C3C C2C 117.000 3.000 -ZEM C3C CAC HAC 120.000 3.000 -ZEM C3C CAC CBC 120.000 3.000 -ZEM HAC CAC CBC 120.000 3.000 -ZEM CAC CBC HBC2 120.000 3.000 -ZEM CAC CBC HBC1 120.000 3.000 -ZEM HBC2 CBC HBC1 120.000 3.000 -ZEM C3C C2C CMC 126.000 3.000 -ZEM C3C C2C C1C 108.000 3.000 -ZEM CMC C2C C1C 126.000 3.000 -ZEM C2C CMC HMC3 109.470 3.000 -ZEM C2C CMC HMC2 109.470 3.000 -ZEM C2C CMC HMC1 109.470 3.000 -ZEM HMC3 CMC HMC2 109.470 3.000 -ZEM HMC3 CMC HMC1 109.470 3.000 -ZEM HMC2 CMC HMC1 109.470 3.000 -ZEM C2C C1C CHC 117.000 3.000 -ZEM C2C C1C NC 108.000 3.000 -ZEM CHC C1C NC 108.000 3.000 -ZEM C1C CHC HHC 120.000 3.000 -ZEM C1C CHC C4B 120.000 3.000 -ZEM HHC CHC C4B 120.000 3.000 -ZEM CHC C4B NB 108.000 3.000 -ZEM CHC C4B C3B 117.000 3.000 -ZEM NB C4B C3B 108.000 3.000 -ZEM C4B NB ZN 108.000 3.000 -ZEM C4B NB C1B 108.000 3.000 -ZEM ZN NB C1B 108.000 3.000 -ZEM C4B C3B CAB 117.000 3.000 -ZEM C4B C3B C2B 108.000 3.000 -ZEM CAB C3B C2B 117.000 3.000 -ZEM C3B CAB HAB 120.000 3.000 -ZEM C3B CAB CBB 120.000 3.000 -ZEM HAB CAB CBB 120.000 3.000 -ZEM CAB CBB HBB2 120.000 3.000 -ZEM CAB CBB HBB1 120.000 3.000 -ZEM HBB2 CBB HBB1 120.000 3.000 -ZEM C3B C2B CMB 126.000 3.000 -ZEM C3B C2B C1B 108.000 3.000 -ZEM CMB C2B C1B 126.000 3.000 -ZEM C2B CMB HMB3 109.470 3.000 -ZEM C2B CMB HMB2 109.470 3.000 -ZEM C2B CMB HMB1 109.470 3.000 -ZEM HMB3 CMB HMB2 109.470 3.000 -ZEM HMB3 CMB HMB1 109.470 3.000 -ZEM HMB2 CMB HMB1 109.470 3.000 -ZEM C2B C1B CHB 117.000 3.000 -ZEM C2B C1B NB 108.000 3.000 -ZEM CHB C1B NB 126.000 3.000 -ZEM C1B CHB OZ 120.000 3.000 -ZEM C1B CHB C4A 120.000 3.000 -ZEM OZ CHB C4A 120.000 3.000 -ZEM CHB OZ HZ 109.470 3.000 -ZEM CHB C4A NA 126.000 3.000 -ZEM CHB C4A C3A 117.000 3.000 -ZEM NA C4A C3A 108.000 3.000 -ZEM C4A NA ZN 108.000 3.000 -ZEM C4A NA C1A 108.000 3.000 -ZEM ZN NA C1A 108.000 3.000 -ZEM C4A C3A CMA 126.000 3.000 -ZEM C4A C3A C2A 108.000 3.000 -ZEM CMA C3A C2A 126.000 3.000 -ZEM C3A CMA HMA3 109.470 3.000 -ZEM C3A CMA HMA2 109.470 3.000 -ZEM C3A CMA HMA1 109.470 3.000 -ZEM HMA3 CMA HMA2 109.470 3.000 -ZEM HMA3 CMA HMA1 109.470 3.000 -ZEM HMA2 CMA HMA1 109.470 3.000 -ZEM C3A C2A C1A 108.000 3.000 -ZEM C3A C2A CAA 126.000 3.000 -ZEM C1A C2A CAA 126.000 3.000 -ZEM C2A C1A NA 108.000 3.000 -ZEM C2A C1A CHA 117.000 3.000 -ZEM NA C1A CHA 108.000 3.000 -ZEM C2A CAA HAA1 109.470 3.000 -ZEM C2A CAA HAA2 109.470 3.000 -ZEM C2A CAA CBA 109.470 3.000 -ZEM HAA1 CAA HAA2 107.900 3.000 -ZEM HAA1 CAA CBA 109.470 3.000 -ZEM HAA2 CAA CBA 109.470 3.000 -ZEM CAA CBA HBA1 109.470 3.000 -ZEM CAA CBA HBA2 109.470 3.000 -ZEM CAA CBA CGA 109.470 3.000 -ZEM HBA1 CBA HBA2 107.900 3.000 -ZEM HBA1 CBA CGA 109.470 3.000 -ZEM HBA2 CBA CGA 109.470 3.000 -ZEM CBA CGA O1A 118.500 3.000 -ZEM CBA CGA O2A 118.500 3.000 -ZEM O1A CGA O2A 123.000 3.000 +ZEM C1A NA C4A 105.249 3.00 +ZEM C1B NB C4B 105.796 3.00 +ZEM C1C NC C4C 105.796 3.00 +ZEM C4D ND C1D 105.249 3.00 +ZEM NA C1A CHA 122.751 3.00 +ZEM NA C1A C2A 108.743 1.50 +ZEM CHA C1A C2A 128.506 3.00 +ZEM C1A CHA C4D 124.237 3.00 +ZEM C1A CHA HHA 117.882 3.00 +ZEM C4D CHA HHA 117.882 3.00 +ZEM ND C4D CHA 122.751 3.00 +ZEM ND C4D C3D 108.743 1.50 +ZEM CHA C4D C3D 128.506 3.00 +ZEM NB C1B CHB 122.166 3.00 +ZEM NB C1B C2B 109.291 1.50 +ZEM CHB C1B C2B 128.543 1.50 +ZEM C1B CHB OZ 115.818 3.00 +ZEM C1B CHB C4A 128.363 3.00 +ZEM OZ CHB C4A 115.818 3.00 +ZEM CHB OZ HZ 107.940 3.00 +ZEM NA C4A CHB 122.440 3.00 +ZEM NA C4A C3A 108.743 1.50 +ZEM CHB C4A C3A 128.816 1.50 +ZEM NC C1C CHC 122.477 3.00 +ZEM NC C1C C2C 109.291 1.50 +ZEM CHC C1C C2C 128.232 3.00 +ZEM C1C CHC C4B 124.237 3.00 +ZEM C1C CHC HHC 117.882 3.00 +ZEM C4B CHC HHC 117.882 3.00 +ZEM NB C4B CHC 121.757 3.00 +ZEM NB C4B C3B 109.294 2.29 +ZEM CHC C4B C3B 128.949 3.00 +ZEM ND C1D CHD 122.751 3.00 +ZEM ND C1D C2D 108.743 1.50 +ZEM CHD C1D C2D 128.506 3.00 +ZEM C1D CHD C4C 124.237 3.00 +ZEM C1D CHD HHD 117.882 3.00 +ZEM C4C CHD HHD 117.882 3.00 +ZEM NC C4C CHD 121.757 3.00 +ZEM NC C4C C3C 109.294 2.29 +ZEM CHD C4C C3C 128.949 3.00 +ZEM C1A C2A CAA 125.377 3.00 +ZEM C1A C2A C3A 108.632 3.00 +ZEM CAA C2A C3A 125.990 1.50 +ZEM C2A CAA CBA 113.932 3.00 +ZEM C2A CAA HAA1 109.001 1.50 +ZEM C2A CAA HAA2 109.001 1.50 +ZEM CBA CAA HAA1 108.631 1.50 +ZEM CBA CAA HAA2 108.631 1.50 +ZEM HAA1 CAA HAA2 107.419 2.31 +ZEM C4A C3A C2A 108.632 3.00 +ZEM C4A C3A CMA 126.624 1.50 +ZEM C2A C3A CMA 124.744 3.00 +ZEM C3A CMA HMA1 109.572 1.50 +ZEM C3A CMA HMA2 109.572 1.50 +ZEM C3A CMA HMA3 109.572 1.50 +ZEM HMA1 CMA HMA2 109.322 1.87 +ZEM HMA1 CMA HMA3 109.322 1.87 +ZEM HMA2 CMA HMA3 109.322 1.87 +ZEM CAA CBA CGA 114.716 3.00 +ZEM CAA CBA HBA1 108.790 1.50 +ZEM CAA CBA HBA2 108.790 1.50 +ZEM CGA CBA HBA1 108.586 1.50 +ZEM CGA CBA HBA2 108.586 1.50 +ZEM HBA1 CBA HBA2 107.505 1.50 +ZEM CBA CGA O1A 117.968 3.00 +ZEM CBA CGA O2A 117.968 3.00 +ZEM O1A CGA O2A 124.063 1.82 +ZEM C1B C2B CMB 126.778 1.50 +ZEM C1B C2B C3B 108.186 3.00 +ZEM CMB C2B C3B 125.036 3.00 +ZEM C2B CMB HMB1 109.572 1.50 +ZEM C2B CMB HMB2 109.572 1.50 +ZEM C2B CMB HMB3 109.572 1.50 +ZEM HMB1 CMB HMB2 109.322 1.87 +ZEM HMB1 CMB HMB3 109.322 1.87 +ZEM HMB2 CMB HMB3 109.322 1.87 +ZEM C4B C3B C2B 107.432 3.00 +ZEM C4B C3B CAB 126.798 3.00 +ZEM C2B C3B CAB 125.770 3.00 +ZEM C3B CAB CBB 127.109 3.00 +ZEM C3B CAB HAB 116.019 1.61 +ZEM CBB CAB HAB 116.872 2.59 +ZEM CAB CBB HBB1 119.970 1.50 +ZEM CAB CBB HBB2 119.970 1.50 +ZEM HBB1 CBB HBB2 120.061 1.50 +ZEM C1C C2C CMC 126.778 1.50 +ZEM C1C C2C C3C 108.186 3.00 +ZEM CMC C2C C3C 125.036 3.00 +ZEM C2C CMC HMC1 109.572 1.50 +ZEM C2C CMC HMC2 109.572 1.50 +ZEM C2C CMC HMC3 109.572 1.50 +ZEM HMC1 CMC HMC2 109.322 1.87 +ZEM HMC1 CMC HMC3 109.322 1.87 +ZEM HMC2 CMC HMC3 109.322 1.87 +ZEM C4C C3C C2C 107.432 3.00 +ZEM C4C C3C CAC 126.798 3.00 +ZEM C2C C3C CAC 125.770 3.00 +ZEM C3C CAC CBC 127.109 3.00 +ZEM C3C CAC HAC 116.019 1.61 +ZEM CBC CAC HAC 116.872 2.59 +ZEM CAC CBC HBC1 119.970 1.50 +ZEM CAC CBC HBC2 119.970 1.50 +ZEM HBC1 CBC HBC2 120.061 1.50 +ZEM C1D C2D CMD 126.624 1.50 +ZEM C1D C2D C3D 108.632 3.00 +ZEM CMD C2D C3D 124.744 3.00 +ZEM C2D CMD HMD1 109.572 1.50 +ZEM C2D CMD HMD2 109.572 1.50 +ZEM C2D CMD HMD3 109.572 1.50 +ZEM HMD1 CMD HMD2 109.322 1.87 +ZEM HMD1 CMD HMD3 109.322 1.87 +ZEM HMD2 CMD HMD3 109.322 1.87 +ZEM C4D C3D C2D 108.632 3.00 +ZEM C4D C3D CAD 125.377 3.00 +ZEM C2D C3D CAD 125.990 1.50 +ZEM C3D CAD CBD 113.932 3.00 +ZEM C3D CAD HAD1 109.001 1.50 +ZEM C3D CAD HAD2 109.001 1.50 +ZEM CBD CAD HAD1 108.631 1.50 +ZEM CBD CAD HAD2 108.631 1.50 +ZEM HAD1 CAD HAD2 107.419 2.31 +ZEM CAD CBD CGD 114.716 3.00 +ZEM CAD CBD HBD1 108.790 1.50 +ZEM CAD CBD HBD2 108.790 1.50 +ZEM CGD CBD HBD1 108.586 1.50 +ZEM CGD CBD HBD2 108.586 1.50 +ZEM HBD1 CBD HBD2 107.505 1.50 +ZEM CBD CGD O1D 117.968 3.00 +ZEM CBD CGD O2D 117.968 3.00 +ZEM O1D CGD O2D 124.063 1.82 +ZEM NB ZN NA 90.0 5.0 +ZEM NB ZN NC 90.0 5.0 +ZEM NB ZN ND 180.0 5.0 +ZEM NA ZN NC 180.0 5.0 +ZEM NA ZN ND 90.0 5.0 +ZEM NC ZN ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -437,150 +510,195 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZEM var_1 O2D CGD CBD CAD 10.923 20.000 3 -ZEM var_2 CGD CBD CAD C3D 176.060 20.000 3 -ZEM var_3 CBD CAD C3D C2D 98.538 20.000 2 -ZEM CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -ZEM var_4 C3D C4D CHA C1A 180.000 20.000 1 -ZEM CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -ZEM var_5 C3D C2D CMD HMD1 -5.223 20.000 1 -ZEM CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -ZEM CONST_4 C2D C1D ND ZN 180.000 0.000 0 -ZEM CONST_5 C1D ND C4D C3D -30.000 0.000 0 -ZEM var_6 C2D C1D CHD C4C 180.000 20.000 1 -ZEM var_7 C1D CHD C4C C3C 180.000 20.000 1 -ZEM CONST_6 CHD C4C NC ZN 0.000 0.000 0 -ZEM CONST_7 C4C NC C1C C2C 0.000 0.000 0 -ZEM var_8 C1C NC ZN NB 0.000 20.000 1 -ZEM var_9 C4A NA ZN NB 0.000 20.000 1 -ZEM var_10 C4B NB ZN NC 0.000 20.000 1 -ZEM var_11 C1D ND ZN NC 0.000 20.000 1 -ZEM CONST_8 CHD C4C C3C C2C 180.000 0.000 0 -ZEM var_12 C4C C3C CAC CBC 144.697 20.000 1 -ZEM CONST_9 C3C CAC CBC HBC1 -0.013 0.000 0 -ZEM CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -ZEM var_13 C3C C2C CMC HMC1 1.625 20.000 1 -ZEM CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -ZEM var_14 C2C C1C CHC C4B 180.000 20.000 1 -ZEM var_15 C1C CHC C4B C3B 180.000 20.000 1 -ZEM CONST_12 CHC C4B NB ZN 0.000 0.000 0 -ZEM CONST_13 C4B NB C1B C2B 0.000 0.000 0 -ZEM CONST_14 CHC C4B C3B C2B 180.000 0.000 0 -ZEM var_16 C4B C3B CAB CBB 138.964 20.000 1 -ZEM CONST_15 C3B CAB CBB HBB1 -0.030 0.000 0 -ZEM CONST_16 C4B C3B C2B C1B 0.000 0.000 0 -ZEM var_17 C3B C2B CMB HMB1 -0.671 20.000 1 -ZEM CONST_17 C3B C2B C1B CHB 180.000 0.000 0 -ZEM var_18 C2B C1B CHB C4A 180.000 20.000 1 -ZEM var_19 C1B CHB OZ HZ 179.968 20.000 1 -ZEM var_20 C1B CHB C4A C3A 180.000 20.000 1 -ZEM CONST_18 CHB C4A NA ZN 0.000 0.000 0 -ZEM CONST_19 C4A NA C1A C2A 0.000 0.000 0 -ZEM CONST_20 CHB C4A C3A C2A 180.000 0.000 0 -ZEM var_21 C4A C3A CMA HMA1 179.988 20.000 1 -ZEM CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -ZEM CONST_22 C3A C2A C1A NA 0.000 0.000 0 -ZEM var_22 C2A C1A CHA C4D 180.000 20.000 1 -ZEM var_23 C3A C2A CAA CBA -98.298 20.000 2 -ZEM var_24 C2A CAA CBA CGA -177.355 20.000 3 -ZEM var_25 CAA CBA CGA O2A 126.743 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ZEM chir_01 ZN NC NA NB cross2 +ZEM const_57 C3A C4A NA C1A 0.000 0.0 1 +ZEM const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +ZEM const_11 C2A C3A C4A NA 0.000 0.0 1 +ZEM const_14 CMA C3A C4A CHB 0.000 0.0 1 +ZEM sp2_sp2_83 C2C C1C CHC C4B 180.000 5.0 2 +ZEM sp2_sp2_86 NC C1C CHC HHC 180.000 5.0 2 +ZEM const_31 NC C1C C2C C3C 0.000 0.0 1 +ZEM const_34 CHC C1C C2C CMC 0.000 0.0 1 +ZEM sp2_sp2_87 C3B C4B CHC C1C 180.000 5.0 2 +ZEM sp2_sp2_90 NB C4B CHC HHC 180.000 5.0 2 +ZEM const_25 C2B C3B C4B NB 0.000 0.0 1 +ZEM const_28 CAB C3B C4B CHC 0.000 0.0 1 +ZEM sp2_sp2_91 C2D C1D CHD C4C 180.000 5.0 2 +ZEM sp2_sp2_94 ND C1D CHD HHD 180.000 5.0 2 +ZEM const_53 ND C1D C2D C3D 0.000 0.0 1 +ZEM const_56 CHD C1D C2D CMD 0.000 0.0 1 +ZEM sp2_sp2_95 C3C C4C CHD C1D 180.000 5.0 2 +ZEM sp2_sp2_98 NC C4C CHD HHD 180.000 5.0 2 +ZEM const_39 C2C C3C C4C NC 0.000 0.0 1 +ZEM const_42 CAC C3C C4C CHD 0.000 0.0 1 +ZEM sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +ZEM const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +ZEM const_10 CAA C2A C3A CMA 0.000 0.0 1 +ZEM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ZEM sp2_sp3_7 C4A C3A CMA HMA1 150.000 20.0 6 +ZEM const_59 C3B C4B NB C1B 0.000 0.0 1 +ZEM const_15 C2B C1B NB C4B 0.000 0.0 1 +ZEM sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +ZEM sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +ZEM const_21 C1B C2B C3B C4B 0.000 0.0 1 +ZEM const_24 CMB C2B C3B CAB 0.000 0.0 1 +ZEM sp2_sp2_99 C4B C3B CAB CBB 180.000 5.0 2 +ZEM sp2_sp2_102 C2B C3B CAB HAB 180.000 5.0 2 +ZEM sp2_sp2_103 C3B CAB CBB HBB1 180.000 5.0 2 +ZEM sp2_sp2_106 HAB CAB CBB HBB2 180.000 5.0 2 +ZEM const_29 C2C C1C NC C4C 0.000 0.0 1 +ZEM const_61 C3C C4C NC C1C 0.000 0.0 1 +ZEM sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +ZEM const_35 C1C C2C C3C C4C 0.000 0.0 1 +ZEM const_38 CMC C2C C3C CAC 0.000 0.0 1 +ZEM sp2_sp2_107 C4C C3C CAC CBC 180.000 5.0 2 +ZEM sp2_sp2_110 C2C C3C CAC HAC 180.000 5.0 2 +ZEM sp2_sp2_111 C3C CAC CBC HBC1 180.000 5.0 2 +ZEM sp2_sp2_114 HAC CAC CBC HBC2 180.000 5.0 2 +ZEM sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +ZEM const_49 C1D C2D C3D C4D 0.000 0.0 1 +ZEM const_52 CMD C2D C3D CAD 0.000 0.0 1 +ZEM sp2_sp3_38 C4D C3D CAD CBD -90.000 20.0 6 +ZEM sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +ZEM sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +ZEM const_63 C2D C1D ND C4D 0.000 0.0 1 +ZEM const_43 C3D C4D ND C1D 0.000 0.0 1 +ZEM const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +ZEM const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +ZEM sp2_sp2_65 C2A C1A CHA C4D 180.000 5.0 2 +ZEM sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 +ZEM sp2_sp2_69 C3D C4D CHA C1A 180.000 5.0 2 +ZEM sp2_sp2_72 ND C4D CHA HHA 180.000 5.0 2 +ZEM const_45 C2D C3D C4D ND 0.000 0.0 1 +ZEM const_48 CAD C3D C4D CHA 0.000 0.0 1 +ZEM const_17 NB C1B C2B C3B 0.000 0.0 1 +ZEM const_20 CHB C1B C2B CMB 0.000 0.0 1 +ZEM sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 +ZEM sp2_sp2_76 NB C1B CHB OZ 180.000 5.0 2 +ZEM sp2_sp2_79 C3A C4A CHB C1B 180.000 5.0 2 +ZEM sp2_sp2_82 NA C4A CHB OZ 180.000 5.0 2 +ZEM sp2_sp2_77 C1B CHB OZ HZ 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZEM plan-1 NA 0.020 -ZEM plan-1 ZN 0.020 -ZEM plan-1 C1A 0.020 -ZEM plan-1 C4A 0.020 -ZEM plan-1 C2A 0.020 -ZEM plan-1 C3A 0.020 -ZEM plan-1 CHA 0.020 -ZEM plan-1 CHB 0.020 -ZEM plan-1 CAA 0.020 -ZEM plan-1 CMA 0.020 -ZEM plan-1 HHA 0.020 -ZEM plan-2 NB 0.020 -ZEM plan-2 ZN 0.020 -ZEM plan-2 C1B 0.020 -ZEM plan-2 C4B 0.020 -ZEM plan-2 C2B 0.020 -ZEM plan-2 C3B 0.020 -ZEM plan-2 CHB 0.020 -ZEM plan-2 CHC 0.020 -ZEM plan-2 CMB 0.020 -ZEM plan-2 CAB 0.020 -ZEM plan-2 HHC 0.020 -ZEM plan-2 HAB 0.020 -ZEM plan-3 NC 0.020 -ZEM plan-3 ZN 0.020 -ZEM plan-3 C1C 0.020 -ZEM plan-3 C4C 0.020 -ZEM plan-3 C2C 0.020 -ZEM plan-3 C3C 0.020 -ZEM plan-3 CHC 0.020 -ZEM plan-3 CHD 0.020 -ZEM plan-3 CMC 0.020 -ZEM plan-3 CAC 0.020 -ZEM plan-3 HHC 0.020 -ZEM plan-3 HHD 0.020 -ZEM plan-3 HAC 0.020 -ZEM plan-4 ND 0.020 -ZEM plan-4 ZN 0.020 -ZEM plan-4 C4D 0.020 -ZEM plan-4 C1D 0.020 -ZEM plan-4 C2D 0.020 -ZEM plan-4 C3D 0.020 -ZEM plan-4 CHA 0.020 -ZEM plan-4 CHD 0.020 -ZEM plan-4 CMD 0.020 -ZEM plan-4 CAD 0.020 -ZEM plan-4 HHA 0.020 -ZEM plan-4 HHD 0.020 -ZEM plan-5 CHA 0.020 -ZEM plan-5 C1A 0.020 -ZEM plan-5 C4D 0.020 -ZEM plan-5 HHA 0.020 -ZEM plan-6 CHB 0.020 -ZEM plan-6 C1B 0.020 -ZEM plan-6 OZ 0.020 -ZEM plan-6 C4A 0.020 -ZEM plan-7 CHC 0.020 -ZEM plan-7 C1C 0.020 -ZEM plan-7 C4B 0.020 -ZEM plan-7 HHC 0.020 -ZEM plan-8 CHD 0.020 -ZEM plan-8 C1D 0.020 -ZEM plan-8 C4C 0.020 -ZEM plan-8 HHD 0.020 -ZEM plan-9 CGA 0.020 -ZEM plan-9 CBA 0.020 -ZEM plan-9 O1A 0.020 -ZEM plan-9 O2A 0.020 -ZEM plan-10 CAB 0.020 -ZEM plan-10 C3B 0.020 -ZEM plan-10 CBB 0.020 -ZEM plan-10 HAB 0.020 -ZEM plan-10 HBB1 0.020 -ZEM plan-10 HBB2 0.020 -ZEM plan-11 CAC 0.020 -ZEM plan-11 C3C 0.020 -ZEM plan-11 CBC 0.020 -ZEM plan-11 HAC 0.020 -ZEM plan-11 HBC1 0.020 -ZEM plan-11 HBC2 0.020 -ZEM plan-12 CGD 0.020 -ZEM plan-12 CBD 0.020 -ZEM plan-12 O1D 0.020 -ZEM plan-12 O2D 0.020 +ZEM plan-1 C1A 0.020 +ZEM plan-1 C2A 0.020 +ZEM plan-1 C3A 0.020 +ZEM plan-1 C4A 0.020 +ZEM plan-1 CAA 0.020 +ZEM plan-1 CHA 0.020 +ZEM plan-1 CHB 0.020 +ZEM plan-1 CMA 0.020 +ZEM plan-1 NA 0.020 +ZEM plan-2 C1C 0.020 +ZEM plan-2 C2C 0.020 +ZEM plan-2 C3C 0.020 +ZEM plan-2 C4C 0.020 +ZEM plan-2 CAC 0.020 +ZEM plan-2 CHC 0.020 +ZEM plan-2 CHD 0.020 +ZEM plan-2 CMC 0.020 +ZEM plan-2 NC 0.020 +ZEM plan-3 C1B 0.020 +ZEM plan-3 C2B 0.020 +ZEM plan-3 C3B 0.020 +ZEM plan-3 C4B 0.020 +ZEM plan-3 CAB 0.020 +ZEM plan-3 CHB 0.020 +ZEM plan-3 CHC 0.020 +ZEM plan-3 CMB 0.020 +ZEM plan-3 NB 0.020 +ZEM plan-4 C1D 0.020 +ZEM plan-4 C2D 0.020 +ZEM plan-4 C3D 0.020 +ZEM plan-4 C4D 0.020 +ZEM plan-4 CAD 0.020 +ZEM plan-4 CHA 0.020 +ZEM plan-4 CHD 0.020 +ZEM plan-4 CMD 0.020 +ZEM plan-4 ND 0.020 +ZEM plan-5 C1A 0.020 +ZEM plan-5 C4D 0.020 +ZEM plan-5 CHA 0.020 +ZEM plan-5 HHA 0.020 +ZEM plan-6 C1B 0.020 +ZEM plan-6 C4A 0.020 +ZEM plan-6 CHB 0.020 +ZEM plan-6 OZ 0.020 +ZEM plan-7 C1C 0.020 +ZEM plan-7 C4B 0.020 +ZEM plan-7 CHC 0.020 +ZEM plan-7 HHC 0.020 +ZEM plan-8 C1D 0.020 +ZEM plan-8 C4C 0.020 +ZEM plan-8 CHD 0.020 +ZEM plan-8 HHD 0.020 +ZEM plan-9 CBA 0.020 +ZEM plan-9 CGA 0.020 +ZEM plan-9 O1A 0.020 +ZEM plan-9 O2A 0.020 +ZEM plan-10 C3B 0.020 +ZEM plan-10 CAB 0.020 +ZEM plan-10 CBB 0.020 +ZEM plan-10 HAB 0.020 +ZEM plan-11 CAB 0.020 +ZEM plan-11 CBB 0.020 +ZEM plan-11 HBB1 0.020 +ZEM plan-11 HBB2 0.020 +ZEM plan-12 C3C 0.020 +ZEM plan-12 CAC 0.020 +ZEM plan-12 CBC 0.020 +ZEM plan-12 HAC 0.020 +ZEM plan-13 CAC 0.020 +ZEM plan-13 CBC 0.020 +ZEM plan-13 HBC1 0.020 +ZEM plan-13 HBC2 0.020 +ZEM plan-14 CBD 0.020 +ZEM plan-14 CGD 0.020 +ZEM plan-14 O1D 0.020 +ZEM plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZEM ring-1 NA YES +ZEM ring-1 C1A YES +ZEM ring-1 C4A YES +ZEM ring-1 C2A YES +ZEM ring-1 C3A YES +ZEM ring-2 NC YES +ZEM ring-2 C1C YES +ZEM ring-2 C4C YES +ZEM ring-2 C2C YES +ZEM ring-2 C3C YES +ZEM ring-3 NB YES +ZEM ring-3 C1B YES +ZEM ring-3 C4B YES +ZEM ring-3 C2B YES +ZEM ring-3 C3B YES +ZEM ring-4 ND YES +ZEM ring-4 C4D YES +ZEM ring-4 C1D YES +ZEM ring-4 C2D YES +ZEM ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZEM acedrg 290 "dictionary generator" +ZEM acedrg_database 12 "data source" +ZEM rdkit 2019.09.1 "Chemoinformatics tool" +ZEM servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZEM servalcat 0.4.62 'optimization tool' diff --git a/z/ZJK.cif b/z/ZJK.cif new file mode 100644 index 0000000000..c223357f18 --- /dev/null +++ b/z/ZJK.cif @@ -0,0 +1,515 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZJK ZJK . NON-POLYMER 61 34 . + +data_comp_ZJK + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZJK RU1 RU1 RU RU 3.00 1.043 -24.402 16.233 +ZJK RU2 RU2 RU RU 4.00 0.075 -25.555 14.911 +ZJK O1 O1 O OC -1 -0.488 -23.901 13.864 +ZJK O2 O2 O OC -1 0.752 -22.666 15.263 +ZJK N1 N1 N N -1 0.607 -27.096 15.483 +ZJK N4 N4 N N -1 -1.438 -25.554 15.753 +ZJK N3 N3 N N -1 -0.207 -24.085 17.344 +ZJK N2 N2 N N -1 1.710 -25.626 17.091 +ZJK C1 C1 C CR6 0 -2.592 -26.317 15.550 +ZJK C2 C2 C CR16 0 -0.524 -23.820 19.750 +ZJK C3 C3 C CR6 0 -0.213 -23.282 18.492 +ZJK C4 C4 C CR16 0 -3.407 -26.084 14.438 +ZJK C5 C5 C CR6 0 0.699 -28.291 14.756 +ZJK C6 C6 C CR16 0 -4.910 -27.812 15.143 +ZJK C7 C7 C CR16 0 0.067 -21.913 18.407 +ZJK C8 C8 C CH2 0 0.491 -22.911 13.918 +ZJK C9 C9 C CR6 0 2.906 -25.388 17.771 +ZJK C10 C10 C CR16 0 0.049 -21.124 19.542 +ZJK C11 C11 C CR16 0 -2.978 -27.306 16.465 +ZJK C12 C12 C CR16 0 -4.551 -26.836 14.242 +ZJK C13 C13 C CH2 0 1.202 -26.987 16.833 +ZJK C14 C14 C CR16 0 -0.249 -21.669 20.769 +ZJK C15 C15 C CR16 0 1.845 -28.608 14.014 +ZJK C16 C16 C CH2 0 -1.498 -24.395 16.683 +ZJK C17 C17 C CR16 0 -4.125 -28.048 16.248 +ZJK C18 C18 C CR16 0 -0.533 -23.012 20.872 +ZJK C20 C20 C CR16 0 -0.368 -29.193 14.745 +ZJK C21 C21 C CR16 0 2.878 -25.096 19.135 +ZJK C23 C23 C CR16 0 4.149 -25.432 17.123 +ZJK C25 C25 C CR16 0 1.908 -29.792 13.301 +ZJK C26 C26 C CR16 0 -0.285 -30.370 14.023 +ZJK C27 C27 C CR16 0 5.313 -25.192 17.832 +ZJK C28 C28 C CR16 0 4.053 -24.858 19.824 +ZJK C29 C29 C CR16 0 0.848 -30.669 13.305 +ZJK C30 C30 C CR16 0 5.265 -24.905 19.177 +ZJK O5 O5 O O -1 -0.460 -26.351 13.111 +ZJK H1 H1 H H 0 -0.718 -24.739 19.829 +ZJK H2 H2 H H 0 -3.167 -25.420 13.815 +ZJK H3 H3 H H 0 -5.694 -28.319 15.003 +ZJK H4 H4 H H 0 0.271 -21.530 17.574 +ZJK H5 H5 H H 0 0.167 -22.092 13.482 +ZJK H6 H6 H H 0 1.307 -23.219 13.464 +ZJK H7 H7 H H 0 0.244 -20.204 19.472 +ZJK H8 H8 H H 0 -2.443 -27.477 17.222 +ZJK H9 H9 H H 0 -5.089 -26.675 13.485 +ZJK H10 H10 H H 0 1.938 -27.631 16.918 +ZJK H11 H11 H H 0 0.524 -27.213 17.505 +ZJK H12 H12 H H 0 -0.259 -21.124 21.539 +ZJK H13 H13 H H 0 2.576 -28.014 14.007 +ZJK H14 H14 H H 0 -2.173 -24.573 17.373 +ZJK H15 H15 H H 0 -1.799 -23.604 16.187 +ZJK H16 H16 H H 0 -4.372 -28.716 16.866 +ZJK H17 H17 H H 0 -0.738 -23.386 21.714 +ZJK H18 H18 H H 0 -1.143 -29.001 15.231 +ZJK H19 H19 H H 0 2.057 -25.065 19.587 +ZJK H20 H20 H H 0 4.189 -25.628 16.203 +ZJK H21 H21 H H 0 2.685 -29.998 12.808 +ZJK H22 H22 H H 0 -1.012 -30.971 14.027 +ZJK H23 H23 H H 0 6.144 -25.223 17.387 +ZJK H24 H24 H H 0 4.020 -24.662 20.746 +ZJK H25 H25 H H 0 0.898 -31.475 12.816 +ZJK H26 H26 H H 0 6.063 -24.741 19.654 +ZJK H27 H27 H H 0 -1.023 -25.866 12.667 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZJK O1 O(CHHO) +ZJK O2 O(CHHO) +ZJK N1 N(C[6a]C[6a]2)(CHHN) +ZJK N4 N(C[6a]C[6a]2)(CHHN) +ZJK N3 N(C[6a]C[6a]2)(CHHN) +ZJK N2 N(C[6a]C[6a]2)(CHHN) +ZJK C1 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJK C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C3 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJK C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C5 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJK C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJK C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C8 C(H)2(O)2 +ZJK C9 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJK C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C13 C(NC[6a])2(H)2 +ZJK C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJK C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C16 C(NC[6a])2(H)2 +ZJK C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJK C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJK C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJK C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJK O5 O(H) +ZJK H1 H(C[6a]C[6a]2) +ZJK H2 H(C[6a]C[6a]2) +ZJK H3 H(C[6a]C[6a]2) +ZJK H4 H(C[6a]C[6a]2) +ZJK H5 H(CHOO) +ZJK H6 H(CHOO) +ZJK H7 H(C[6a]C[6a]2) +ZJK H8 H(C[6a]C[6a]2) +ZJK H9 H(C[6a]C[6a]2) +ZJK H10 H(CHNN) +ZJK H11 H(CHNN) +ZJK H12 H(C[6a]C[6a]2) +ZJK H13 H(C[6a]C[6a]2) +ZJK H14 H(CHNN) +ZJK H15 H(CHNN) +ZJK H16 H(C[6a]C[6a]2) +ZJK H17 H(C[6a]C[6a]2) +ZJK H18 H(C[6a]C[6a]2) +ZJK H19 H(C[6a]C[6a]2) +ZJK H20 H(C[6a]C[6a]2) +ZJK H21 H(C[6a]C[6a]2) +ZJK H22 H(C[6a]C[6a]2) +ZJK H23 H(C[6a]C[6a]2) +ZJK H24 H(C[6a]C[6a]2) +ZJK H25 H(C[6a]C[6a]2) +ZJK H26 H(C[6a]C[6a]2) +ZJK H27 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZJK O5 RU2 SING n 1.99 0.05 1.99 0.05 +ZJK O1 RU2 SING n 1.99 0.05 1.99 0.05 +ZJK RU2 N1 SING n 1.6 0.05 1.6 0.05 +ZJK RU2 RU1 SING n 2.0 0.01 2.0 0.01 +ZJK RU2 RU1 SING n 2.0 0.01 2.0 0.01 +ZJK RU2 N4 SING n 1.6 0.05 1.6 0.05 +ZJK O2 RU1 SING n 1.99 0.05 1.99 0.05 +ZJK RU1 N2 SING n 1.6 0.05 1.6 0.05 +ZJK RU1 N3 SING n 1.6 0.05 1.6 0.05 +ZJK C25 C29 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJK C26 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJK C15 C25 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJK O1 C8 SINGLE n 1.399 0.0200 1.399 0.0200 +ZJK C20 C26 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJK O2 C8 SINGLE n 1.399 0.0200 1.399 0.0200 +ZJK C5 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJK C5 C20 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJK N1 C5 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJK C4 C12 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJK C6 C12 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJK C1 C4 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJK N1 C13 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJK C6 C17 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJK N4 C1 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJK C1 C11 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJK N2 C13 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJK N4 C16 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJK C11 C17 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJK N2 C9 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJK C9 C23 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJK C23 C27 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJK N3 C16 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJK C9 C21 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJK N3 C3 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJK C27 C30 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJK C3 C7 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJK C7 C10 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJK C2 C3 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJK C21 C28 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJK C28 C30 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJK C10 C14 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJK C2 C18 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJK C14 C18 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZJK C2 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C4 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C6 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJK C7 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C8 H5 SINGLE n 1.092 0.0100 0.983 0.0164 +ZJK C8 H6 SINGLE n 1.092 0.0100 0.983 0.0164 +ZJK C10 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C11 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C12 H9 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C13 H10 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJK C13 H11 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJK C14 H12 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJK C15 H13 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C16 H14 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJK C16 H15 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJK C17 H16 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C18 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C20 H18 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C21 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C23 H20 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJK C25 H21 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C26 H22 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C27 H23 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C28 H24 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJK C29 H25 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJK C30 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJK O5 H27 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZJK RU2 O5 H27 109.47 5.0 +ZJK RU2 O1 C8 109.47 5.0 +ZJK RU1 O2 C8 109.47 5.0 +ZJK C5 N1 C13 121.881 3.00 +ZJK C1 N4 C16 121.881 3.00 +ZJK C16 N3 C3 121.881 3.00 +ZJK C13 N2 C9 121.881 3.00 +ZJK C4 C1 N4 120.513 3.00 +ZJK C4 C1 C11 118.975 1.62 +ZJK N4 C1 C11 120.513 3.00 +ZJK C3 C2 C18 120.173 1.50 +ZJK C3 C2 H1 119.759 1.50 +ZJK C18 C2 H1 120.071 1.50 +ZJK N3 C3 C7 120.513 3.00 +ZJK N3 C3 C2 120.513 3.00 +ZJK C7 C3 C2 118.975 1.62 +ZJK C12 C4 C1 120.173 1.50 +ZJK C12 C4 H2 120.071 1.50 +ZJK C1 C4 H2 119.759 1.50 +ZJK C15 C5 C20 118.975 1.62 +ZJK C15 C5 N1 120.513 3.00 +ZJK C20 C5 N1 120.513 3.00 +ZJK C12 C6 C17 119.822 1.50 +ZJK C12 C6 H3 120.089 1.50 +ZJK C17 C6 H3 120.089 1.50 +ZJK C3 C7 C10 120.173 1.50 +ZJK C3 C7 H4 119.759 1.50 +ZJK C10 C7 H4 120.071 1.50 +ZJK O1 C8 O2 109.961 3.00 +ZJK O1 C8 H5 109.611 2.15 +ZJK O1 C8 H6 109.611 2.15 +ZJK O2 C8 H5 109.611 2.15 +ZJK O2 C8 H6 109.611 2.15 +ZJK H5 C8 H6 108.220 3.00 +ZJK N2 C9 C23 120.513 3.00 +ZJK N2 C9 C21 120.513 3.00 +ZJK C23 C9 C21 118.975 1.62 +ZJK C7 C10 C14 120.425 1.50 +ZJK C7 C10 H7 119.636 1.50 +ZJK C14 C10 H7 119.939 1.50 +ZJK C1 C11 C17 120.173 1.50 +ZJK C1 C11 H8 119.759 1.50 +ZJK C17 C11 H8 120.071 1.50 +ZJK C4 C12 C6 120.425 1.50 +ZJK C4 C12 H9 119.636 1.50 +ZJK C6 C12 H9 119.939 1.50 +ZJK N1 C13 N2 111.808 3.00 +ZJK N1 C13 H10 109.454 1.50 +ZJK N1 C13 H11 109.454 1.50 +ZJK N2 C13 H10 109.454 1.50 +ZJK N2 C13 H11 109.454 1.50 +ZJK H10 C13 H11 108.281 2.24 +ZJK C10 C14 C18 119.822 1.50 +ZJK C10 C14 H12 120.089 1.50 +ZJK C18 C14 H12 120.089 1.50 +ZJK C25 C15 C5 120.173 1.50 +ZJK C25 C15 H13 120.071 1.50 +ZJK C5 C15 H13 119.759 1.50 +ZJK N4 C16 N3 111.808 3.00 +ZJK N4 C16 H14 109.454 1.50 +ZJK N4 C16 H15 109.454 1.50 +ZJK N3 C16 H14 109.454 1.50 +ZJK N3 C16 H15 109.454 1.50 +ZJK H14 C16 H15 108.281 2.24 +ZJK C6 C17 C11 120.425 1.50 +ZJK C6 C17 H16 119.939 1.50 +ZJK C11 C17 H16 119.636 1.50 +ZJK C2 C18 C14 120.425 1.50 +ZJK C2 C18 H17 119.636 1.50 +ZJK C14 C18 H17 119.939 1.50 +ZJK C26 C20 C5 120.173 1.50 +ZJK C26 C20 H18 120.071 1.50 +ZJK C5 C20 H18 119.759 1.50 +ZJK C9 C21 C28 120.173 1.50 +ZJK C9 C21 H19 119.759 1.50 +ZJK C28 C21 H19 120.071 1.50 +ZJK C9 C23 C27 120.173 1.50 +ZJK C9 C23 H20 119.759 1.50 +ZJK C27 C23 H20 120.071 1.50 +ZJK C29 C25 C15 120.425 1.50 +ZJK C29 C25 H21 119.939 1.50 +ZJK C15 C25 H21 119.636 1.50 +ZJK C29 C26 C20 120.425 1.50 +ZJK C29 C26 H22 119.939 1.50 +ZJK C20 C26 H22 119.636 1.50 +ZJK C23 C27 C30 120.425 1.50 +ZJK C23 C27 H23 119.636 1.50 +ZJK C30 C27 H23 119.939 1.50 +ZJK C21 C28 C30 120.425 1.50 +ZJK C21 C28 H24 119.636 1.50 +ZJK C30 C28 H24 119.939 1.50 +ZJK C25 C29 C26 119.822 1.50 +ZJK C25 C29 H25 120.089 1.50 +ZJK C26 C29 H25 120.089 1.50 +ZJK C27 C30 C28 119.822 1.50 +ZJK C27 C30 H26 120.089 1.50 +ZJK C28 C30 H26 120.089 1.50 +ZJK O2 RU1 N2 180.0 5.0 +ZJK O2 RU1 N3 90.0 5.0 +ZJK N2 RU1 N3 90.0 5.0 +ZJK O5 RU2 N1 90.0 5.0 +ZJK O5 RU2 O1 90.0 5.0 +ZJK O5 RU2 N4 90.0 5.0 +ZJK N1 RU2 O1 180.0 5.0 +ZJK N1 RU2 N4 90.0 5.0 +ZJK O1 RU2 N4 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZJK const_41 C25 C15 C5 C20 0.000 0.0 1 +ZJK const_44 H13 C15 C5 N1 0.000 0.0 1 +ZJK const_81 C26 C20 C5 C15 0.000 0.0 1 +ZJK const_84 H18 C20 C5 N1 0.000 0.0 1 +ZJK const_29 C4 C12 C6 C17 0.000 0.0 1 +ZJK const_32 H9 C12 C6 H3 0.000 0.0 1 +ZJK const_33 C11 C17 C6 C12 0.000 0.0 1 +ZJK const_36 H16 C17 C6 H3 0.000 0.0 1 +ZJK const_sp2_sp2_9 C14 C10 C7 C3 0.000 0.0 1 +ZJK const_12 H7 C10 C7 H4 0.000 0.0 1 +ZJK const_95 C28 C21 C9 C23 0.000 0.0 1 +ZJK const_98 H19 C21 C9 N2 0.000 0.0 1 +ZJK const_61 C27 C23 C9 C21 0.000 0.0 1 +ZJK const_64 H20 C23 C9 N2 0.000 0.0 1 +ZJK const_13 C7 C10 C14 C18 0.000 0.0 1 +ZJK const_16 H7 C10 C14 H12 0.000 0.0 1 +ZJK const_37 C1 C11 C17 C6 0.000 0.0 1 +ZJK const_40 H8 C11 C17 H16 0.000 0.0 1 +ZJK const_17 C10 C14 C18 C2 0.000 0.0 1 +ZJK const_20 H12 C14 C18 H17 0.000 0.0 1 +ZJK const_45 C5 C15 C25 C29 0.000 0.0 1 +ZJK const_48 H13 C15 C25 H21 0.000 0.0 1 +ZJK const_57 C5 C20 C26 C29 0.000 0.0 1 +ZJK const_60 H18 C20 C26 H22 0.000 0.0 1 +ZJK const_77 C9 C21 C28 C30 0.000 0.0 1 +ZJK const_80 H19 C21 C28 H24 0.000 0.0 1 +ZJK const_65 C9 C23 C27 C30 0.000 0.0 1 +ZJK const_68 H20 C23 C27 H23 0.000 0.0 1 +ZJK const_49 C15 C25 C29 C26 0.000 0.0 1 +ZJK const_52 H21 C25 C29 H25 0.000 0.0 1 +ZJK const_53 C20 C26 C29 C25 0.000 0.0 1 +ZJK const_56 H22 C26 C29 H25 0.000 0.0 1 +ZJK const_69 C23 C27 C30 C28 0.000 0.0 1 +ZJK const_72 H23 C27 C30 H26 0.000 0.0 1 +ZJK sp2_sp2_85 C15 C5 N1 C13 180.000 5.0 2 +ZJK sp2_sp3_2 C5 N1 C13 N2 120.000 20.0 6 +ZJK const_73 C21 C28 C30 C27 0.000 0.0 1 +ZJK const_76 H24 C28 C30 H26 0.000 0.0 1 +ZJK sp2_sp3_8 C1 N4 C16 N3 120.000 20.0 6 +ZJK sp2_sp2_87 C4 C1 N4 C16 180.000 5.0 2 +ZJK sp2_sp3_11 C3 N3 C16 N4 120.000 20.0 6 +ZJK sp2_sp2_99 C7 C3 N3 C16 180.000 5.0 2 +ZJK sp2_sp2_93 C23 C9 N2 C13 180.000 5.0 2 +ZJK sp2_sp3_5 C9 N2 C13 N1 120.000 20.0 6 +ZJK const_89 C4 C1 C11 C17 0.000 0.0 1 +ZJK const_92 N4 C1 C11 H8 0.000 0.0 1 +ZJK const_21 C11 C1 C4 C12 0.000 0.0 1 +ZJK const_24 N4 C1 C4 H2 0.000 0.0 1 +ZJK const_101 C14 C18 C2 C3 0.000 0.0 1 +ZJK const_104 H17 C18 C2 H1 0.000 0.0 1 +ZJK const_sp2_sp2_1 C18 C2 C3 C7 0.000 0.0 1 +ZJK const_sp2_sp2_4 H1 C2 C3 N3 0.000 0.0 1 +ZJK const_sp2_sp2_5 C2 C3 C7 C10 0.000 0.0 1 +ZJK const_sp2_sp2_8 N3 C3 C7 H4 0.000 0.0 1 +ZJK const_25 C6 C12 C4 C1 0.000 0.0 1 +ZJK const_28 H9 C12 C4 H2 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZJK plan-1 C15 0.020 +ZJK plan-1 C20 0.020 +ZJK plan-1 C25 0.020 +ZJK plan-1 C26 0.020 +ZJK plan-1 C29 0.020 +ZJK plan-1 C5 0.020 +ZJK plan-1 H13 0.020 +ZJK plan-1 H18 0.020 +ZJK plan-1 H21 0.020 +ZJK plan-1 H22 0.020 +ZJK plan-1 H25 0.020 +ZJK plan-1 N1 0.020 +ZJK plan-2 C1 0.020 +ZJK plan-2 C11 0.020 +ZJK plan-2 C12 0.020 +ZJK plan-2 C17 0.020 +ZJK plan-2 C4 0.020 +ZJK plan-2 C6 0.020 +ZJK plan-2 H16 0.020 +ZJK plan-2 H2 0.020 +ZJK plan-2 H3 0.020 +ZJK plan-2 H8 0.020 +ZJK plan-2 H9 0.020 +ZJK plan-2 N4 0.020 +ZJK plan-3 C10 0.020 +ZJK plan-3 C14 0.020 +ZJK plan-3 C18 0.020 +ZJK plan-3 C2 0.020 +ZJK plan-3 C3 0.020 +ZJK plan-3 C7 0.020 +ZJK plan-3 H1 0.020 +ZJK plan-3 H12 0.020 +ZJK plan-3 H17 0.020 +ZJK plan-3 H4 0.020 +ZJK plan-3 H7 0.020 +ZJK plan-3 N3 0.020 +ZJK plan-4 C21 0.020 +ZJK plan-4 C23 0.020 +ZJK plan-4 C27 0.020 +ZJK plan-4 C28 0.020 +ZJK plan-4 C30 0.020 +ZJK plan-4 C9 0.020 +ZJK plan-4 H19 0.020 +ZJK plan-4 H20 0.020 +ZJK plan-4 H23 0.020 +ZJK plan-4 H24 0.020 +ZJK plan-4 H26 0.020 +ZJK plan-4 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZJK ring-1 C5 YES +ZJK ring-1 C15 YES +ZJK ring-1 C20 YES +ZJK ring-1 C25 YES +ZJK ring-1 C26 YES +ZJK ring-1 C29 YES +ZJK ring-2 C1 YES +ZJK ring-2 C4 YES +ZJK ring-2 C6 YES +ZJK ring-2 C11 YES +ZJK ring-2 C12 YES +ZJK ring-2 C17 YES +ZJK ring-3 C2 YES +ZJK ring-3 C3 YES +ZJK ring-3 C7 YES +ZJK ring-3 C10 YES +ZJK ring-3 C14 YES +ZJK ring-3 C18 YES +ZJK ring-4 C9 YES +ZJK ring-4 C21 YES +ZJK ring-4 C23 YES +ZJK ring-4 C27 YES +ZJK ring-4 C28 YES +ZJK ring-4 C30 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZJK acedrg 290 "dictionary generator" +ZJK acedrg_database 12 "data source" +ZJK rdkit 2019.09.1 "Chemoinformatics tool" +ZJK servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZJK servalcat 0.4.62 'optimization tool' diff --git a/z/ZJO.cif b/z/ZJO.cif new file mode 100644 index 0000000000..7a20acde99 --- /dev/null +++ b/z/ZJO.cif @@ -0,0 +1,480 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZJO ZJO 1-oxidanyl-2,4,6,8-tetraphenyl-2,4,6,8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octane NON-POLYMER 56 31 . + +data_comp_ZJO + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZJO RU1 RU1 RU RU 2.00 2.099 -26.759 16.770 +ZJO RU2 RU2 RU RU 3.00 2.307 -28.133 18.484 +ZJO N1 N1 N N -1 3.983 -26.608 19.629 +ZJO N4 N4 N N -1 -0.100 -28.728 18.225 +ZJO N3 N3 N N -1 -0.185 -27.575 16.076 +ZJO N2 N2 N N -1 3.655 -25.057 17.770 +ZJO C1 C1 C CR6 0 -0.621 -29.092 19.464 +ZJO C2 C2 C CR16 0 0.364 -26.186 14.194 +ZJO C3 C3 C CR6 0 -0.584 -26.656 15.106 +ZJO C4 C4 C CR16 0 0.247 -29.284 20.538 +ZJO C5 C5 C CR6 0 3.972 -27.049 20.953 +ZJO C6 C6 C CR16 0 -1.596 -29.836 21.965 +ZJO C7 C7 C CR16 0 -1.906 -26.202 14.991 +ZJO C9 C9 C CR6 0 3.216 -23.919 17.095 +ZJO C10 C10 C CR16 0 -2.247 -25.294 14.006 +ZJO C11 C11 C CR16 0 -1.992 -29.291 19.667 +ZJO C12 C12 C CR16 0 -0.245 -29.652 21.777 +ZJO C13 C13 C CH2 0 3.081 -25.603 19.020 +ZJO C14 C14 C CR16 0 -1.300 -24.835 13.120 +ZJO C15 C15 C CR16 0 4.070 -26.174 22.045 +ZJO C16 C16 C CH2 0 -0.360 -27.444 17.539 +ZJO C17 C17 C CR16 0 -2.465 -29.655 20.914 +ZJO C18 C18 C CR16 0 0.000 -25.279 13.215 +ZJO C20 C20 C CR16 0 3.891 -28.421 21.206 +ZJO C21 C21 C CR16 0 3.196 -22.651 17.692 +ZJO C23 C23 C CR16 0 2.803 -24.037 15.766 +ZJO C25 C25 C CR16 0 4.061 -26.667 23.337 +ZJO C26 C26 C CR16 0 3.884 -28.892 22.506 +ZJO C27 C27 C CR16 0 2.369 -22.923 15.069 +ZJO C28 C28 C CR16 0 2.756 -21.552 16.978 +ZJO C29 C29 C CR16 0 3.970 -28.020 23.567 +ZJO C30 C30 C CR16 0 2.346 -21.687 15.672 +ZJO O5 O5 O O -1 2.663 -30.146 17.962 +ZJO H1 H1 H H 0 1.255 -26.483 14.253 +ZJO H2 H2 H H 0 1.170 -29.161 20.418 +ZJO H3 H3 H H 0 -1.925 -30.087 22.814 +ZJO H4 H4 H H 0 -2.560 -26.509 15.595 +ZJO H5 H5 H H 0 -3.138 -24.990 13.941 +ZJO H6 H6 H H 0 -2.593 -29.165 18.953 +ZJO H7 H7 H H 0 0.351 -29.776 22.497 +ZJO H8 H8 H H 0 2.215 -26.015 18.828 +ZJO H9 H9 H H 0 2.931 -24.871 19.655 +ZJO H10 H10 H H 0 -1.541 -24.217 12.449 +ZJO H11 H11 H H 0 4.129 -25.246 21.896 +ZJO H12 H12 H H 0 -1.275 -27.151 17.733 +ZJO H13 H13 H H 0 0.251 -26.761 17.881 +ZJO H14 H14 H H 0 -3.391 -29.782 21.043 +ZJO H15 H15 H H 0 0.649 -24.964 12.608 +ZJO H16 H16 H H 0 3.829 -29.025 20.486 +ZJO H17 H17 H H 0 3.472 -22.552 18.587 +ZJO H18 H18 H H 0 2.816 -24.879 15.346 +ZJO H19 H19 H H 0 4.120 -26.069 24.064 +ZJO H20 H20 H H 0 3.822 -29.820 22.665 +ZJO H21 H21 H H 0 2.088 -23.015 14.174 +ZJO H22 H22 H H 0 2.740 -20.704 17.391 +ZJO H23 H23 H H 0 3.967 -28.350 24.452 +ZJO H24 H24 H H 0 2.049 -20.932 15.189 +ZJO H25 H25 H H 0 1.938 -30.492 17.638 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZJO N1 N(C[6a]C[6a]2)(CHHN) +ZJO N4 N(C[6a]C[6a]2)(CHHN) +ZJO N3 N(C[6a]C[6a]2)(CHHN) +ZJO N2 N(C[6a]C[6a]2)(CHHN) +ZJO C1 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJO C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C3 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJO C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C5 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJO C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJO C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C9 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZJO C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C13 C(NC[6a])2(H)2 +ZJO C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJO C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C16 C(NC[6a])2(H)2 +ZJO C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C21 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C23 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZJO C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZJO C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJO C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZJO O5 O(H) +ZJO H1 H(C[6a]C[6a]2) +ZJO H2 H(C[6a]C[6a]2) +ZJO H3 H(C[6a]C[6a]2) +ZJO H4 H(C[6a]C[6a]2) +ZJO H5 H(C[6a]C[6a]2) +ZJO H6 H(C[6a]C[6a]2) +ZJO H7 H(C[6a]C[6a]2) +ZJO H8 H(CHNN) +ZJO H9 H(CHNN) +ZJO H10 H(C[6a]C[6a]2) +ZJO H11 H(C[6a]C[6a]2) +ZJO H12 H(CHNN) +ZJO H13 H(CHNN) +ZJO H14 H(C[6a]C[6a]2) +ZJO H15 H(C[6a]C[6a]2) +ZJO H16 H(C[6a]C[6a]2) +ZJO H17 H(C[6a]C[6a]2) +ZJO H18 H(C[6a]C[6a]2) +ZJO H19 H(C[6a]C[6a]2) +ZJO H20 H(C[6a]C[6a]2) +ZJO H21 H(C[6a]C[6a]2) +ZJO H22 H(C[6a]C[6a]2) +ZJO H23 H(C[6a]C[6a]2) +ZJO H24 H(C[6a]C[6a]2) +ZJO H25 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZJO N3 RU1 SING n 2.17 0.2 2.17 0.2 +ZJO RU1 N2 SING n 2.17 0.2 2.17 0.2 +ZJO N4 RU2 SING n 2.17 0.2 2.17 0.2 +ZJO RU2 N1 SING n 2.17 0.2 2.17 0.2 +ZJO RU2 O5 SING n 2.12 0.2 2.12 0.2 +ZJO C10 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJO C14 C18 SINGLE y 1.377 0.0146 1.377 0.0146 +ZJO C7 C10 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJO C2 C18 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJO C3 C7 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJO C2 C3 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJO N3 C3 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJO C27 C30 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJO C23 C27 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJO C28 C30 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJO C9 C23 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJO N3 C16 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJO C21 C28 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJO C9 C21 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJO N2 C9 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJO N4 C16 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJO N2 C13 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJO N4 C1 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJO N1 C13 SINGLE n 1.473 0.0185 1.473 0.0185 +ZJO C1 C4 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJO C1 C11 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJO N1 C5 SINGLE n 1.383 0.0200 1.383 0.0200 +ZJO C4 C12 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJO C11 C17 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJO C5 C15 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZJO C5 C20 SINGLE y 1.396 0.0192 1.396 0.0192 +ZJO C6 C12 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJO C6 C17 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJO C15 C25 SINGLE y 1.383 0.0107 1.383 0.0107 +ZJO C20 C26 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZJO C25 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZJO C26 C29 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJO C2 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C4 H2 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C6 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJO C7 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C10 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C11 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C12 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C13 H8 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJO C13 H9 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJO C14 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJO C15 H11 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C16 H12 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJO C16 H13 SINGLE n 1.092 0.0100 0.981 0.0173 +ZJO C17 H14 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C18 H15 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C20 H16 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C21 H17 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C23 H18 SINGLE n 1.085 0.0150 0.942 0.0189 +ZJO C25 H19 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C26 H20 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C27 H21 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C28 H22 SINGLE n 1.085 0.0150 0.943 0.0195 +ZJO C29 H23 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJO C30 H24 SINGLE n 1.085 0.0150 0.944 0.0170 +ZJO O5 H25 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZJO RU2 O5 H25 109.47 5.0 +ZJO C13 N1 C5 121.881 3.00 +ZJO C16 N4 C1 121.881 3.00 +ZJO C3 N3 C16 121.881 3.00 +ZJO C9 N2 C13 121.881 3.00 +ZJO N4 C1 C4 120.513 3.00 +ZJO N4 C1 C11 120.513 3.00 +ZJO C4 C1 C11 118.975 1.62 +ZJO C18 C2 C3 120.173 1.50 +ZJO C18 C2 H1 120.071 1.50 +ZJO C3 C2 H1 119.759 1.50 +ZJO C7 C3 C2 118.975 1.62 +ZJO C7 C3 N3 120.513 3.00 +ZJO C2 C3 N3 120.513 3.00 +ZJO C1 C4 C12 120.173 1.50 +ZJO C1 C4 H2 119.759 1.50 +ZJO C12 C4 H2 120.071 1.50 +ZJO N1 C5 C15 120.513 3.00 +ZJO N1 C5 C20 120.513 3.00 +ZJO C15 C5 C20 118.975 1.62 +ZJO C12 C6 C17 119.822 1.50 +ZJO C12 C6 H3 120.089 1.50 +ZJO C17 C6 H3 120.089 1.50 +ZJO C10 C7 C3 120.173 1.50 +ZJO C10 C7 H4 120.071 1.50 +ZJO C3 C7 H4 119.759 1.50 +ZJO C23 C9 C21 118.975 1.62 +ZJO C23 C9 N2 120.513 3.00 +ZJO C21 C9 N2 120.513 3.00 +ZJO C14 C10 C7 120.425 1.50 +ZJO C14 C10 H5 119.939 1.50 +ZJO C7 C10 H5 119.636 1.50 +ZJO C1 C11 C17 120.173 1.50 +ZJO C1 C11 H6 119.759 1.50 +ZJO C17 C11 H6 120.071 1.50 +ZJO C4 C12 C6 120.425 1.50 +ZJO C4 C12 H7 119.636 1.50 +ZJO C6 C12 H7 119.939 1.50 +ZJO N2 C13 N1 111.808 3.00 +ZJO N2 C13 H8 109.454 1.50 +ZJO N2 C13 H9 109.454 1.50 +ZJO N1 C13 H8 109.454 1.50 +ZJO N1 C13 H9 109.454 1.50 +ZJO H8 C13 H9 108.281 2.24 +ZJO C10 C14 C18 119.822 1.50 +ZJO C10 C14 H10 120.089 1.50 +ZJO C18 C14 H10 120.089 1.50 +ZJO C5 C15 C25 120.173 1.50 +ZJO C5 C15 H11 119.759 1.50 +ZJO C25 C15 H11 120.071 1.50 +ZJO N3 C16 N4 111.808 3.00 +ZJO N3 C16 H12 109.454 1.50 +ZJO N3 C16 H13 109.454 1.50 +ZJO N4 C16 H12 109.454 1.50 +ZJO N4 C16 H13 109.454 1.50 +ZJO H12 C16 H13 108.281 2.24 +ZJO C11 C17 C6 120.425 1.50 +ZJO C11 C17 H14 119.636 1.50 +ZJO C6 C17 H14 119.939 1.50 +ZJO C14 C18 C2 120.425 1.50 +ZJO C14 C18 H15 119.939 1.50 +ZJO C2 C18 H15 119.636 1.50 +ZJO C5 C20 C26 120.173 1.50 +ZJO C5 C20 H16 119.759 1.50 +ZJO C26 C20 H16 120.071 1.50 +ZJO C28 C21 C9 120.173 1.50 +ZJO C28 C21 H17 120.071 1.50 +ZJO C9 C21 H17 119.759 1.50 +ZJO C27 C23 C9 120.173 1.50 +ZJO C27 C23 H18 120.071 1.50 +ZJO C9 C23 H18 119.759 1.50 +ZJO C15 C25 C29 120.425 1.50 +ZJO C15 C25 H19 119.636 1.50 +ZJO C29 C25 H19 119.939 1.50 +ZJO C20 C26 C29 120.425 1.50 +ZJO C20 C26 H20 119.636 1.50 +ZJO C29 C26 H20 119.939 1.50 +ZJO C30 C27 C23 120.425 1.50 +ZJO C30 C27 H21 119.939 1.50 +ZJO C23 C27 H21 119.636 1.50 +ZJO C30 C28 C21 120.425 1.50 +ZJO C30 C28 H22 119.939 1.50 +ZJO C21 C28 H22 119.636 1.50 +ZJO C25 C29 C26 119.822 1.50 +ZJO C25 C29 H23 120.089 1.50 +ZJO C26 C29 H23 120.089 1.50 +ZJO C27 C30 C28 119.822 1.50 +ZJO C27 C30 H24 120.089 1.50 +ZJO C28 C30 H24 120.089 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZJO sp2_sp3_11 C5 N1 C13 N2 120.000 20.0 6 +ZJO sp2_sp2_99 C15 C5 N1 C13 180.000 5.0 2 +ZJO const_13 C14 C10 C7 C3 0.000 0.0 1 +ZJO const_16 H5 C10 C7 H4 0.000 0.0 1 +ZJO const_87 C28 C21 C9 C23 0.000 0.0 1 +ZJO const_90 H17 C21 C9 N2 0.000 0.0 1 +ZJO const_61 C27 C23 C9 C21 0.000 0.0 1 +ZJO const_64 H18 C23 C9 N2 0.000 0.0 1 +ZJO const_sp2_sp2_9 C7 C10 C14 C18 0.000 0.0 1 +ZJO const_12 H5 C10 C14 H10 0.000 0.0 1 +ZJO const_37 C1 C11 C17 C6 0.000 0.0 1 +ZJO const_40 H6 C11 C17 H14 0.000 0.0 1 +ZJO const_sp2_sp2_5 C10 C14 C18 C2 0.000 0.0 1 +ZJO const_sp2_sp2_8 H10 C14 C18 H15 0.000 0.0 1 +ZJO const_45 C5 C15 C25 C29 0.000 0.0 1 +ZJO const_48 H11 C15 C25 H19 0.000 0.0 1 +ZJO sp2_sp3_5 C1 N4 C16 N3 120.000 20.0 6 +ZJO sp2_sp2_93 C4 C1 N4 C16 180.000 5.0 2 +ZJO const_57 C5 C20 C26 C29 0.000 0.0 1 +ZJO const_60 H16 C20 C26 H20 0.000 0.0 1 +ZJO const_77 C9 C21 C28 C30 0.000 0.0 1 +ZJO const_80 H17 C21 C28 H22 0.000 0.0 1 +ZJO const_65 C9 C23 C27 C30 0.000 0.0 1 +ZJO const_68 H18 C23 C27 H21 0.000 0.0 1 +ZJO const_49 C15 C25 C29 C26 0.000 0.0 1 +ZJO const_52 H19 C25 C29 H23 0.000 0.0 1 +ZJO const_53 C20 C26 C29 C25 0.000 0.0 1 +ZJO const_56 H20 C26 C29 H23 0.000 0.0 1 +ZJO const_69 C23 C27 C30 C28 0.000 0.0 1 +ZJO const_72 H21 C27 C30 H24 0.000 0.0 1 +ZJO const_73 C21 C28 C30 C27 0.000 0.0 1 +ZJO const_76 H22 C28 C30 H24 0.000 0.0 1 +ZJO sp2_sp3_2 C3 N3 C16 N4 120.000 20.0 6 +ZJO sp2_sp2_85 C7 C3 N3 C16 180.000 5.0 2 +ZJO sp2_sp2_91 C23 C9 N2 C13 180.000 5.0 2 +ZJO sp2_sp3_8 C9 N2 C13 N1 120.000 20.0 6 +ZJO const_95 C4 C1 C11 C17 0.000 0.0 1 +ZJO const_98 N4 C1 C11 H6 0.000 0.0 1 +ZJO const_21 C11 C1 C4 C12 0.000 0.0 1 +ZJO const_24 N4 C1 C4 H2 0.000 0.0 1 +ZJO const_sp2_sp2_1 C14 C18 C2 C3 0.000 0.0 1 +ZJO const_sp2_sp2_4 H15 C18 C2 H1 0.000 0.0 1 +ZJO const_81 C18 C2 C3 C7 0.000 0.0 1 +ZJO const_84 H1 C2 C3 N3 0.000 0.0 1 +ZJO const_17 C2 C3 C7 C10 0.000 0.0 1 +ZJO const_20 N3 C3 C7 H4 0.000 0.0 1 +ZJO const_25 C6 C12 C4 C1 0.000 0.0 1 +ZJO const_28 H7 C12 C4 H2 0.000 0.0 1 +ZJO const_41 C25 C15 C5 C20 0.000 0.0 1 +ZJO const_44 H11 C15 C5 N1 0.000 0.0 1 +ZJO const_101 C26 C20 C5 C15 0.000 0.0 1 +ZJO const_104 H16 C20 C5 N1 0.000 0.0 1 +ZJO const_29 C4 C12 C6 C17 0.000 0.0 1 +ZJO const_32 H7 C12 C6 H3 0.000 0.0 1 +ZJO const_33 C11 C17 C6 C12 0.000 0.0 1 +ZJO const_36 H14 C17 C6 H3 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZJO plan-1 C10 0.020 +ZJO plan-1 C14 0.020 +ZJO plan-1 C18 0.020 +ZJO plan-1 C2 0.020 +ZJO plan-1 C3 0.020 +ZJO plan-1 C7 0.020 +ZJO plan-1 H1 0.020 +ZJO plan-1 H10 0.020 +ZJO plan-1 H15 0.020 +ZJO plan-1 H4 0.020 +ZJO plan-1 H5 0.020 +ZJO plan-1 N3 0.020 +ZJO plan-2 C21 0.020 +ZJO plan-2 C23 0.020 +ZJO plan-2 C27 0.020 +ZJO plan-2 C28 0.020 +ZJO plan-2 C30 0.020 +ZJO plan-2 C9 0.020 +ZJO plan-2 H17 0.020 +ZJO plan-2 H18 0.020 +ZJO plan-2 H21 0.020 +ZJO plan-2 H22 0.020 +ZJO plan-2 H24 0.020 +ZJO plan-2 N2 0.020 +ZJO plan-3 C1 0.020 +ZJO plan-3 C11 0.020 +ZJO plan-3 C12 0.020 +ZJO plan-3 C17 0.020 +ZJO plan-3 C4 0.020 +ZJO plan-3 C6 0.020 +ZJO plan-3 H14 0.020 +ZJO plan-3 H2 0.020 +ZJO plan-3 H3 0.020 +ZJO plan-3 H6 0.020 +ZJO plan-3 H7 0.020 +ZJO plan-3 N4 0.020 +ZJO plan-4 C15 0.020 +ZJO plan-4 C20 0.020 +ZJO plan-4 C25 0.020 +ZJO plan-4 C26 0.020 +ZJO plan-4 C29 0.020 +ZJO plan-4 C5 0.020 +ZJO plan-4 H11 0.020 +ZJO plan-4 H16 0.020 +ZJO plan-4 H19 0.020 +ZJO plan-4 H20 0.020 +ZJO plan-4 H23 0.020 +ZJO plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZJO ring-1 C2 YES +ZJO ring-1 C3 YES +ZJO ring-1 C7 YES +ZJO ring-1 C10 YES +ZJO ring-1 C14 YES +ZJO ring-1 C18 YES +ZJO ring-2 C9 YES +ZJO ring-2 C21 YES +ZJO ring-2 C23 YES +ZJO ring-2 C27 YES +ZJO ring-2 C28 YES +ZJO ring-2 C30 YES +ZJO ring-3 C1 YES +ZJO ring-3 C4 YES +ZJO ring-3 C6 YES +ZJO ring-3 C11 YES +ZJO ring-3 C12 YES +ZJO ring-3 C17 YES +ZJO ring-4 C5 YES +ZJO ring-4 C15 YES +ZJO ring-4 C20 YES +ZJO ring-4 C25 YES +ZJO ring-4 C26 YES +ZJO ring-4 C29 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZJO acedrg 290 "dictionary generator" +ZJO acedrg_database 12 "data source" +ZJO rdkit 2019.09.1 "Chemoinformatics tool" +ZJO servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZJO servalcat 0.4.62 'optimization tool' diff --git a/z/ZKG.cif b/z/ZKG.cif new file mode 100644 index 0000000000..82c486337e --- /dev/null +++ b/z/ZKG.cif @@ -0,0 +1,428 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZKG ZKG "ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN" NON-POLYMER 40 40 . + +data_comp_ZKG + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZKG W22 W22 W W 10.00 -20.797 -18.705 -2.422 +ZKG W20 W20 W W 10.00 -19.086 -18.716 -0.540 +ZKG W21 W21 W W 10.00 -18.903 -20.448 -2.390 +ZKG W18 W18 W W 11.00 -22.932 -21.016 -2.661 +ZKG ZR1 ZR1 ZR ZR 8.00 -23.709 -23.728 -0.704 +ZKG W17 W17 W W 11.00 -21.036 -22.766 -2.634 +ZKG W13 W13 W W 11.00 -20.824 -22.933 1.512 +ZKG W16 W16 W W 11.00 -18.965 -22.804 -0.254 +ZKG W15 W15 W W 11.00 -19.108 -21.047 1.600 +ZKG W12 W12 W W 11.00 -23.182 -20.762 1.475 +ZKG W19 W19 W W 11.00 -23.173 -18.918 -0.312 +ZKG W14 W14 W W 11.00 -21.441 -18.897 1.569 +ZKG O74 O74 O O -2 -21.144 -17.466 -3.593 +ZKG O67 O67 O O -2 -21.955 -19.704 -3.248 +ZKG O68 O68 O O -2 -22.159 -18.141 -1.495 +ZKG O69 O69 O O -2 -19.720 -17.557 -1.676 +ZKG O73 O73 O O -2 -19.553 -19.274 -3.503 +ZKG O62 O62 O O 0 -20.142 -19.874 -1.303 +ZKG O70 O70 O O -2 -17.959 -17.484 -0.051 +ZKG O64 O64 O O -2 -18.414 -19.731 0.700 +ZKG O63 O63 O O -2 -20.167 -18.116 0.681 +ZKG O72 O72 O O -2 -17.623 -20.717 -3.537 +ZKG O66 O66 O O -2 -19.792 -21.696 -3.210 +ZKG O71 O71 O O -2 -17.855 -19.274 -1.640 +ZKG O65 O65 O O -2 -18.248 -21.755 -1.444 +ZKG P2 P2 P P 0 -21.046 -20.841 -0.505 +ZKG O61 O61 O OP -1 -21.840 -21.716 -1.496 +ZKG O55 O55 O O -2 -22.217 -22.160 -3.768 +ZKG O56 O56 O O -2 -24.065 -20.609 -3.918 +ZKG O78 O78 O O -2 -24.085 -22.218 -2.157 +ZKG O77 O77 O O -2 -22.152 -24.004 -2.134 +ZKG O54 O54 O O -2 -20.518 -23.878 -3.867 +ZKG O53 O53 O O -2 -19.894 -23.505 -1.549 +ZKG O76 O76 O O -2 -21.988 -23.810 0.558 +ZKG O60 O60 O OP -1 -20.177 -21.740 0.404 +ZKG O52 O52 O O -2 -17.706 -23.950 -0.616 +ZKG O51 O51 O O -2 -17.907 -22.135 0.959 +ZKG O45 O45 O O -2 -19.584 -23.981 0.873 +ZKG O50 O50 O O -2 -17.971 -20.659 2.858 +ZKG O49 O49 O O -2 -20.173 -19.852 2.284 +ZKG O44 O44 O O -2 -19.737 -22.250 2.689 +ZKG O42 O42 O O -2 -21.140 -24.135 2.730 +ZKG O41 O41 O O -2 -22.175 -22.023 2.125 +ZKG O75 O75 O O -2 -23.955 -21.999 0.523 +ZKG O40 O40 O O -2 -24.372 -21.158 2.681 +ZKG O59 O59 O OP -1 -22.026 -20.033 0.377 +ZKG O58 O58 O O -2 -24.407 -17.757 -0.709 +ZKG O47 O47 O O -2 -22.597 -17.787 0.883 +ZKG O57 O57 O O -2 -23.772 -19.911 -1.611 +ZKG O46 O46 O O -2 -24.313 -19.615 0.809 +ZKG O43 O43 O O -2 -22.612 -19.604 2.645 +ZKG O48 O48 O O -2 -21.167 -17.717 2.817 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZKG O74 O +ZKG O67 O +ZKG O68 O +ZKG O69 O +ZKG O73 O +ZKG O62 O(PO3) +ZKG O70 O +ZKG O64 O +ZKG O63 O +ZKG O72 O +ZKG O66 O +ZKG O71 O +ZKG O65 O +ZKG P2 P(O)4 +ZKG O61 O(PO3) +ZKG O55 O +ZKG O56 O +ZKG O78 O +ZKG O77 O +ZKG O54 O +ZKG O53 O +ZKG O76 O +ZKG O60 O(PO3) +ZKG O52 O +ZKG O51 O +ZKG O45 O +ZKG O50 O +ZKG O49 O +ZKG O44 O +ZKG O42 O +ZKG O41 O +ZKG O75 O +ZKG O40 O +ZKG O59 O(PO3) +ZKG O58 O +ZKG O47 O +ZKG O57 O +ZKG O46 O +ZKG O43 O +ZKG O48 O + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZKG O74 W22 DOUB n 1.74 0.03 1.74 0.03 +ZKG W22 O67 SING n 1.74 0.03 1.74 0.03 +ZKG W22 O68 SING n 1.74 0.03 1.74 0.03 +ZKG W22 O69 SING n 1.74 0.03 1.74 0.03 +ZKG W22 O73 SING n 1.74 0.03 1.74 0.03 +ZKG W22 O62 SING n 1.74 0.03 1.74 0.03 +ZKG O67 W18 SING n 1.74 0.03 1.74 0.03 +ZKG O68 W19 SING n 1.74 0.03 1.74 0.03 +ZKG O69 W20 SING n 1.74 0.03 1.74 0.03 +ZKG O73 W21 SING n 1.74 0.03 1.74 0.03 +ZKG O62 W20 SING n 1.74 0.03 1.74 0.03 +ZKG O62 W21 SING n 1.74 0.03 1.74 0.03 +ZKG W20 O70 DOUB n 1.74 0.03 1.74 0.03 +ZKG W20 O64 SING n 1.74 0.03 1.74 0.03 +ZKG W20 O63 SING n 1.74 0.03 1.74 0.03 +ZKG W20 O71 SING n 1.74 0.03 1.74 0.03 +ZKG O64 W15 SING n 1.74 0.03 1.74 0.03 +ZKG O63 W14 SING n 1.74 0.03 1.74 0.03 +ZKG W21 O72 DOUB n 1.74 0.03 1.74 0.03 +ZKG W21 O66 SING n 1.74 0.03 1.74 0.03 +ZKG W21 O71 SING n 1.74 0.03 1.74 0.03 +ZKG W21 O65 SING n 1.74 0.03 1.74 0.03 +ZKG O66 W17 SING n 1.74 0.03 1.74 0.03 +ZKG O65 W16 SING n 1.74 0.03 1.74 0.03 +ZKG O61 W18 SING n 1.74 0.03 1.74 0.03 +ZKG O61 W17 SING n 1.74 0.03 1.74 0.03 +ZKG W18 O55 SING n 1.74 0.03 1.74 0.03 +ZKG W18 O56 DOUB n 1.74 0.03 1.74 0.03 +ZKG W18 O78 SING n 1.74 0.03 1.74 0.03 +ZKG W18 O57 SING n 1.74 0.03 1.74 0.03 +ZKG O55 W17 SING n 1.74 0.03 1.74 0.03 +ZKG O78 ZR1 SING n 2.12 0.1 2.12 0.1 +ZKG ZR1 O77 SING n 2.12 0.1 2.12 0.1 +ZKG ZR1 O76 SING n 2.12 0.1 2.12 0.1 +ZKG ZR1 O75 SING n 2.12 0.1 2.12 0.1 +ZKG O77 W17 SING n 1.74 0.03 1.74 0.03 +ZKG W17 O54 DOUB n 1.74 0.03 1.74 0.03 +ZKG W17 O53 SING n 1.74 0.03 1.74 0.03 +ZKG O53 W16 SING n 1.74 0.03 1.74 0.03 +ZKG O76 W13 SING n 1.74 0.03 1.74 0.03 +ZKG W13 O60 SING n 1.74 0.03 1.74 0.03 +ZKG W13 O45 SING n 1.74 0.03 1.74 0.03 +ZKG W13 O44 SING n 1.74 0.03 1.74 0.03 +ZKG W13 O42 DOUB n 1.74 0.03 1.74 0.03 +ZKG W13 O41 SING n 1.74 0.03 1.74 0.03 +ZKG O60 W16 SING n 1.74 0.03 1.74 0.03 +ZKG O60 W15 SING n 1.74 0.03 1.74 0.03 +ZKG W16 O52 DOUB n 1.74 0.03 1.74 0.03 +ZKG W16 O51 SING n 1.74 0.03 1.74 0.03 +ZKG W16 O45 SING n 1.74 0.03 1.74 0.03 +ZKG O51 W15 SING n 1.74 0.03 1.74 0.03 +ZKG W15 O50 DOUB n 1.74 0.03 1.74 0.03 +ZKG W15 O49 SING n 1.74 0.03 1.74 0.03 +ZKG W15 O44 SING n 1.74 0.03 1.74 0.03 +ZKG O49 W14 SING n 1.74 0.03 1.74 0.03 +ZKG O41 W12 SING n 1.74 0.03 1.74 0.03 +ZKG O75 W12 SING n 1.74 0.03 1.74 0.03 +ZKG W12 O40 DOUB n 1.74 0.03 1.74 0.03 +ZKG W12 O59 SING n 1.74 0.03 1.74 0.03 +ZKG W12 O46 SING n 1.74 0.03 1.74 0.03 +ZKG W12 O43 SING n 1.74 0.03 1.74 0.03 +ZKG O59 W19 SING n 1.74 0.03 1.74 0.03 +ZKG O59 W14 SING n 1.74 0.03 1.74 0.03 +ZKG W19 O58 DOUB n 1.74 0.03 1.74 0.03 +ZKG W19 O47 SING n 1.74 0.03 1.74 0.03 +ZKG W19 O57 SING n 1.74 0.03 1.74 0.03 +ZKG W19 O46 SING n 1.74 0.03 1.74 0.03 +ZKG O47 W14 SING n 1.74 0.03 1.74 0.03 +ZKG W14 O43 SING n 1.74 0.03 1.74 0.03 +ZKG W14 O48 DOUB n 1.74 0.03 1.74 0.03 +ZKG O62 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 +ZKG P2 O61 SINGLE n 1.538 0.0200 1.538 0.0200 +ZKG P2 O60 SINGLE n 1.538 0.0200 1.538 0.0200 +ZKG P2 O59 SINGLE n 1.538 0.0200 1.538 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZKG W22 O62 P2 109.47 5.0 +ZKG W18 O61 P2 109.47 5.0 +ZKG W19 O59 P2 109.47 5.0 +ZKG W20 O62 P2 109.47 5.0 +ZKG W21 O62 P2 109.47 5.0 +ZKG W15 O60 P2 109.47 5.0 +ZKG W14 O59 P2 109.47 5.0 +ZKG W17 O61 P2 109.47 5.0 +ZKG W16 O60 P2 109.47 5.0 +ZKG W13 O60 P2 109.47 5.0 +ZKG W12 O59 P2 109.47 5.0 +ZKG O62 P2 O61 109.433 3.00 +ZKG O62 P2 O60 109.433 3.00 +ZKG O62 P2 O59 109.433 3.00 +ZKG O61 P2 O60 109.433 3.00 +ZKG O61 P2 O59 109.433 3.00 +ZKG O60 P2 O59 109.433 3.00 +ZKG O41 W12 O43 89.679 6.998 +ZKG O41 W12 O75 89.679 6.998 +ZKG O41 W12 O40 89.679 6.998 +ZKG O41 W12 O59 89.679 6.998 +ZKG O41 W12 O46 168.941 8.321 +ZKG O43 W12 O75 168.941 8.321 +ZKG O43 W12 O40 89.679 6.998 +ZKG O43 W12 O59 89.679 6.998 +ZKG O43 W12 O46 89.679 6.998 +ZKG O75 W12 O40 89.679 6.998 +ZKG O75 W12 O59 89.679 6.998 +ZKG O75 W12 O46 89.679 6.998 +ZKG O40 W12 O59 168.317 7.426 +ZKG O40 W12 O46 89.679 6.998 +ZKG O59 W12 O46 89.679 6.998 +ZKG O44 W13 O45 89.679 6.998 +ZKG O44 W13 O42 89.679 6.998 +ZKG O44 W13 O60 89.679 6.998 +ZKG O44 W13 O41 89.679 6.998 +ZKG O44 W13 O76 168.941 8.321 +ZKG O45 W13 O42 89.679 6.998 +ZKG O45 W13 O60 89.679 6.998 +ZKG O45 W13 O41 168.941 8.321 +ZKG O45 W13 O76 89.679 6.998 +ZKG O42 W13 O60 168.317 7.426 +ZKG O42 W13 O41 89.679 6.998 +ZKG O42 W13 O76 89.679 6.998 +ZKG O60 W13 O41 89.679 6.998 +ZKG O60 W13 O76 89.679 6.998 +ZKG O41 W13 O76 89.679 6.998 +ZKG O43 W14 O48 89.679 6.998 +ZKG O43 W14 O63 168.941 8.321 +ZKG O43 W14 O49 89.679 6.998 +ZKG O43 W14 O59 89.679 6.998 +ZKG O43 W14 O47 89.679 6.998 +ZKG O48 W14 O63 89.679 6.998 +ZKG O48 W14 O49 89.679 6.998 +ZKG O48 W14 O59 168.941 8.321 +ZKG O48 W14 O47 89.679 6.998 +ZKG O63 W14 O49 89.679 6.998 +ZKG O63 W14 O59 89.679 6.998 +ZKG O63 W14 O47 89.679 6.998 +ZKG O49 W14 O59 89.679 6.998 +ZKG O49 W14 O47 168.317 7.426 +ZKG O59 W14 O47 89.679 6.998 +ZKG O60 W15 O49 89.679 6.998 +ZKG O60 W15 O44 89.679 6.998 +ZKG O60 W15 O64 89.679 6.998 +ZKG O60 W15 O51 89.679 6.998 +ZKG O60 W15 O50 168.941 8.321 +ZKG O49 W15 O44 89.679 6.998 +ZKG O49 W15 O64 89.679 6.998 +ZKG O49 W15 O51 168.941 8.321 +ZKG O49 W15 O50 89.679 6.998 +ZKG O44 W15 O64 168.317 7.426 +ZKG O44 W15 O51 89.679 6.998 +ZKG O44 W15 O50 89.679 6.998 +ZKG O64 W15 O51 89.679 6.998 +ZKG O64 W15 O50 89.679 6.998 +ZKG O51 W15 O50 89.679 6.998 +ZKG O52 W16 O51 89.679 6.998 +ZKG O52 W16 O45 89.679 6.998 +ZKG O52 W16 O60 168.941 8.321 +ZKG O52 W16 O53 89.679 6.998 +ZKG O52 W16 O65 89.679 6.998 +ZKG O51 W16 O45 89.679 6.998 +ZKG O51 W16 O60 89.679 6.998 +ZKG O51 W16 O53 168.941 8.321 +ZKG O51 W16 O65 89.679 6.998 +ZKG O45 W16 O60 89.679 6.998 +ZKG O45 W16 O53 89.679 6.998 +ZKG O45 W16 O65 168.317 7.426 +ZKG O60 W16 O53 89.679 6.998 +ZKG O60 W16 O65 89.679 6.998 +ZKG O53 W16 O65 89.679 6.998 +ZKG O77 W17 O54 89.679 6.998 +ZKG O77 W17 O53 89.679 6.998 +ZKG O77 W17 O66 168.941 8.321 +ZKG O77 W17 O61 89.679 6.998 +ZKG O77 W17 O55 89.679 6.998 +ZKG O54 W17 O53 89.679 6.998 +ZKG O54 W17 O66 89.679 6.998 +ZKG O54 W17 O61 168.941 8.321 +ZKG O54 W17 O55 89.679 6.998 +ZKG O53 W17 O66 89.679 6.998 +ZKG O53 W17 O61 89.679 6.998 +ZKG O53 W17 O55 168.317 7.426 +ZKG O66 W17 O61 89.679 6.998 +ZKG O66 W17 O55 89.679 6.998 +ZKG O61 W17 O55 89.679 6.998 +ZKG O67 W18 O61 89.679 6.998 +ZKG O67 W18 O55 89.679 6.998 +ZKG O67 W18 O56 89.679 6.998 +ZKG O67 W18 O78 168.941 8.321 +ZKG O67 W18 O57 89.679 6.998 +ZKG O61 W18 O55 89.679 6.998 +ZKG O61 W18 O56 168.941 8.321 +ZKG O61 W18 O78 89.679 6.998 +ZKG O61 W18 O57 89.679 6.998 +ZKG O55 W18 O56 89.679 6.998 +ZKG O55 W18 O78 89.679 6.998 +ZKG O55 W18 O57 168.317 7.426 +ZKG O56 W18 O78 89.679 6.998 +ZKG O56 W18 O57 89.679 6.998 +ZKG O78 W18 O57 89.679 6.998 +ZKG O68 W19 O59 89.679 6.998 +ZKG O68 W19 O47 89.679 6.998 +ZKG O68 W19 O58 89.679 6.998 +ZKG O68 W19 O46 168.941 8.321 +ZKG O68 W19 O57 89.679 6.998 +ZKG O59 W19 O47 89.679 6.998 +ZKG O59 W19 O58 168.941 8.321 +ZKG O59 W19 O46 89.679 6.998 +ZKG O59 W19 O57 89.679 6.998 +ZKG O47 W19 O58 89.679 6.998 +ZKG O47 W19 O46 89.679 6.998 +ZKG O47 W19 O57 168.317 7.426 +ZKG O58 W19 O46 89.679 6.998 +ZKG O58 W19 O57 89.679 6.998 +ZKG O46 W19 O57 89.679 6.998 +ZKG O70 W20 O64 89.679 6.998 +ZKG O70 W20 O71 89.679 6.998 +ZKG O70 W20 O69 89.679 6.998 +ZKG O70 W20 O62 168.941 8.321 +ZKG O70 W20 O63 89.679 6.998 +ZKG O64 W20 O71 89.679 6.998 +ZKG O64 W20 O69 168.941 8.321 +ZKG O64 W20 O62 89.679 6.998 +ZKG O64 W20 O63 89.679 6.998 +ZKG O71 W20 O69 89.679 6.998 +ZKG O71 W20 O62 89.679 6.998 +ZKG O71 W20 O63 168.317 7.426 +ZKG O69 W20 O62 89.679 6.998 +ZKG O69 W20 O63 89.679 6.998 +ZKG O62 W20 O63 89.679 6.998 +ZKG O71 W21 O72 89.679 6.998 +ZKG O71 W21 O65 89.679 6.998 +ZKG O71 W21 O62 89.679 6.998 +ZKG O71 W21 O73 89.679 6.998 +ZKG O71 W21 O66 168.941 8.321 +ZKG O72 W21 O65 89.679 6.998 +ZKG O72 W21 O62 168.941 8.321 +ZKG O72 W21 O73 89.679 6.998 +ZKG O72 W21 O66 89.679 6.998 +ZKG O65 W21 O62 89.679 6.998 +ZKG O65 W21 O73 168.317 7.426 +ZKG O65 W21 O66 89.679 6.998 +ZKG O62 W21 O73 89.679 6.998 +ZKG O62 W21 O66 89.679 6.998 +ZKG O73 W21 O66 89.679 6.998 +ZKG O68 W22 O69 89.679 6.998 +ZKG O68 W22 O62 89.679 6.998 +ZKG O68 W22 O67 89.679 6.998 +ZKG O68 W22 O73 168.941 8.321 +ZKG O68 W22 O74 89.679 6.998 +ZKG O69 W22 O62 89.679 6.998 +ZKG O69 W22 O67 168.941 8.321 +ZKG O69 W22 O73 89.679 6.998 +ZKG O69 W22 O74 89.679 6.998 +ZKG O62 W22 O67 89.679 6.998 +ZKG O62 W22 O73 89.679 6.998 +ZKG O62 W22 O74 168.317 7.426 +ZKG O67 W22 O73 89.679 6.998 +ZKG O67 W22 O74 89.679 6.998 +ZKG O73 W22 O74 89.679 6.998 +ZKG O78 ZR1 O77 76.919 5.0 +ZKG O78 ZR1 O76 124.25 5.0 +ZKG O78 ZR1 O75 77.595 5.0 +ZKG O77 ZR1 O76 77.764 5.0 +ZKG O77 ZR1 O75 124.874 5.0 +ZKG O76 ZR1 O75 77.747 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ZKG chir_1 P2 O61 O60 O59 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZKG acedrg 289 "dictionary generator" +ZKG acedrg_database 12 "data source" +ZKG rdkit 2019.09.1 "Chemoinformatics tool" +ZKG servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZKG servalcat 0.4.62 'optimization tool' diff --git a/z/ZKP.cif b/z/ZKP.cif new file mode 100644 index 0000000000..f1e5d5e2c0 --- /dev/null +++ b/z/ZKP.cif @@ -0,0 +1,113 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZKP ZKP "FE3-S4 methylated cluster" NON-POLYMER 8 5 . + +data_comp_ZKP + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZKP FE3 FE3 FE FE 5.00 -2.447 8.873 35.680 +ZKP FE6 FE6 FE FE 6.00 -3.985 7.149 34.760 +ZKP FE7 FE7 FE FE 5.00 -3.134 8.952 33.308 +ZKP C2 C2 C CH3 0 0.092 8.006 33.692 +ZKP S1 S1 S S1 -1 -1.008 9.401 34.006 +ZKP S4 S4 S S -2 -2.262 6.655 36.170 +ZKP S5 S5 S S -2 -4.581 9.324 35.017 +ZKP S8 S8 S S -2 -3.330 6.791 32.605 +ZKP H1 H1 H H 0 -0.444 7.196 33.546 +ZKP H2 H2 H H 0 0.681 7.877 34.469 +ZKP H3 H3 H H 0 0.634 8.193 32.894 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZKP C2 C(H)3(S) +ZKP S1 S(CH3) +ZKP S4 S +ZKP S5 S +ZKP S8 S +ZKP H1 H(CHHS) +ZKP H2 H(CHHS) +ZKP H3 H(CHHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZKP S1 FE3 SING n 2.27 0.04 2.27 0.04 +ZKP S1 FE7 SING n 2.28 0.04 2.28 0.04 +ZKP S4 FE3 SING n 2.28 0.04 2.28 0.04 +ZKP S4 FE6 SING n 2.28 0.04 2.28 0.04 +ZKP S5 FE3 SING n 2.28 0.04 2.28 0.04 +ZKP S5 FE6 SING n 2.27 0.04 2.27 0.04 +ZKP S5 FE7 SING n 2.27 0.04 2.27 0.04 +ZKP S8 FE6 SING n 2.28 0.04 2.28 0.04 +ZKP S8 FE7 SING n 2.28 0.04 2.28 0.04 +ZKP C2 S1 SINGLE n 1.804 0.0166 1.804 0.0166 +ZKP C2 H1 SINGLE n 1.092 0.0100 0.983 0.0164 +ZKP C2 H2 SINGLE n 1.092 0.0100 0.983 0.0164 +ZKP C2 H3 SINGLE n 1.092 0.0100 0.983 0.0164 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZKP FE3 S1 C2 109.47 5.0 +ZKP FE7 S1 C2 109.47 5.0 +ZKP S1 C2 H1 109.084 1.50 +ZKP S1 C2 H2 109.084 1.50 +ZKP S1 C2 H3 109.084 1.50 +ZKP H1 C2 H2 109.525 1.50 +ZKP H1 C2 H3 109.525 1.50 +ZKP H2 C2 H3 109.525 1.50 +ZKP S4 FE3 S1 109.471 5.0 +ZKP S4 FE3 S5 109.471 5.0 +ZKP S1 FE3 S5 109.471 5.0 +ZKP S4 FE6 S5 109.471 5.0 +ZKP S4 FE6 S8 109.471 5.0 +ZKP S5 FE6 S8 109.471 5.0 +ZKP S1 FE7 S5 109.471 5.0 +ZKP S1 FE7 S8 109.471 5.0 +ZKP S5 FE7 S8 109.471 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZKP acedrg 290 "dictionary generator" +ZKP acedrg_database 12 "data source" +ZKP rdkit 2019.09.1 "Chemoinformatics tool" +ZKP servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZKP servalcat 0.4.62 'optimization tool' diff --git a/z/ZND.cif b/z/ZND.cif new file mode 100644 index 0000000000..ee2a8b19ba --- /dev/null +++ b/z/ZND.cif @@ -0,0 +1,550 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZND ZND "Zinc (II) Deuteroporphyrin IX" NON-POLYMER 64 38 . + +data_comp_ZND + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZND ZN ZN ZN ZN 2.00 1.879 -1.490 65.219 +ZND O3 O3 O O 0 -3.501 -7.899 63.150 +ZND C4 C4 C C1 0 3.208 1.697 64.718 +ZND C5 C5 C CR5 0 2.178 1.327 63.848 +ZND C6 C6 C CR5 0 1.534 2.111 62.908 +ZND N1 N1 N NRD5 -1 2.656 -3.178 66.218 +ZND C7 C7 C CH3 0 1.779 3.551 62.551 +ZND C8 C8 C CR15 0 0.589 1.337 62.303 +ZND N2 N2 N NRD5 -1 1.630 0.080 63.839 +ZND C9 C9 C CR5 0 0.655 0.088 62.895 +ZND C10 C10 C C1 0 -0.169 -1.026 62.538 +ZND C11 C11 C CR5 0 -0.071 -2.365 62.957 +ZND C12 C12 C CR5 0 0.672 -4.107 64.060 +ZND N3 N3 N NRD5 0 3.419 -0.361 66.090 +ZND C13 C13 C C1 0 1.423 -4.868 64.975 +ZND C14 C14 C CR5 0 2.292 -4.468 66.008 +ZND C15 C15 C CR5 0 3.479 -3.156 67.303 +ZND C29 C29 C C 0 -2.493 -7.741 63.870 +ZND O2 O2 O OC -1 -1.905 -8.670 64.464 +ZND C28 C28 C CH2 0 -1.945 -6.327 64.035 +ZND C27 C27 C CH2 0 -0.822 -5.964 63.068 +ZND C24 C24 C CR5 0 -0.325 -4.547 63.207 +ZND C25 C25 C CR5 0 -0.778 -3.458 62.517 +ZND C26 C26 C CH3 0 -1.871 -3.479 61.478 +ZND N N N NRD5 0 0.820 -2.768 63.905 +ZND C19 C19 C CR5 0 2.894 -5.263 66.968 +ZND C20 C20 C CH2 0 2.763 -6.759 67.102 +ZND C21 C21 C CH2 0 3.808 -7.557 66.326 +ZND C22 C22 C C 0 3.496 -7.753 64.845 +ZND O1 O1 O O 0 2.717 -8.676 64.528 +ZND O O O OC -1 4.035 -6.980 64.025 +ZND C18 C18 C CR5 0 3.645 -4.440 67.764 +ZND C23 C23 C CH3 0 4.479 -4.881 68.940 +ZND C16 C16 C C1 0 4.062 -1.971 67.795 +ZND C17 C17 C CR5 0 4.116 -0.700 67.207 +ZND C3 C3 C CR5 0 3.738 0.932 65.806 +ZND C2 C2 C CR15 0 4.634 1.409 66.743 +ZND C1 C1 C CR5 0 4.875 0.386 67.611 +ZND C C C CH3 0 5.812 0.503 68.782 +ZND H1 H1 H H 0 3.575 2.565 64.628 +ZND H2 H2 H H 0 2.004 4.052 63.351 +ZND H3 H3 H H 0 0.979 3.927 62.150 +ZND H4 H4 H H 0 2.514 3.607 61.918 +ZND H5 H5 H H 0 -0.001 1.619 61.612 +ZND H6 H6 H H 0 -0.836 -0.810 61.902 +ZND H7 H7 H H 0 1.287 -5.802 64.916 +ZND H9 H9 H H 0 -2.686 -5.688 63.914 +ZND H10 H10 H H 0 -1.614 -6.224 64.957 +ZND H11 H11 H H 0 -0.076 -6.586 63.209 +ZND H12 H12 H H 0 -1.135 -6.119 62.150 +ZND H13 H13 H H 0 -1.714 -4.203 60.850 +ZND H14 H14 H H 0 -1.889 -2.642 60.990 +ZND H15 H15 H H 0 -2.728 -3.614 61.913 +ZND H16 H16 H H 0 2.815 -7.012 68.050 +ZND H17 H17 H H 0 1.871 -7.036 66.799 +ZND H18 H18 H H 0 4.677 -7.100 66.405 +ZND H19 H19 H H 0 3.902 -8.444 66.745 +ZND H21 H21 H H 0 5.154 -4.214 69.141 +ZND H22 H22 H H 0 4.925 -5.718 68.735 +ZND H23 H23 H H 0 3.908 -5.003 69.716 +ZND H24 H24 H H 0 4.536 -2.050 68.610 +ZND H25 H25 H H 0 5.019 2.278 66.786 +ZND H26 H26 H H 0 5.447 0.021 69.542 +ZND H27 H27 H H 0 5.924 1.438 69.018 +ZND H28 H28 H H 0 6.675 0.125 68.546 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZND O3 O(CCO) +ZND C4 C(C[5a]C[5a]N[5a])2(H) +ZND C5 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +ZND C6 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +ZND N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +ZND C7 C(C[5a]C[5a]2)(H)3 +ZND C8 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +ZND N2 N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +ZND C9 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C10 C(C[5a]C[5a]N[5a])2(H) +ZND C11 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND N3 N[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>} +ZND C13 C(C[5a]C[5a]N[5a])2(H) +ZND C14 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C15 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C29 C(CCHH)(O)2 +ZND O2 O(CCO) +ZND C28 C(CC[5a]HH)(COO)(H)2 +ZND C27 C(C[5a]C[5a]2)(CCHH)(H)2 +ZND C24 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZND C25 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZND C26 C(C[5a]C[5a]2)(H)3 +ZND N N[5a](C[5a]C[5a]C)2{2|C<4>} +ZND C19 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZND C20 C(C[5a]C[5a]2)(CCHH)(H)2 +ZND C21 C(CC[5a]HH)(COO)(H)2 +ZND C22 C(CCHH)(O)2 +ZND O1 O(CCO) +ZND O O(CCO) +ZND C18 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZND C23 C(C[5a]C[5a]2)(H)3 +ZND C16 C(C[5a]C[5a]N[5a])2(H) +ZND C17 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +ZND C3 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZND C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>} +ZND C1 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>} +ZND C C(C[5a]C[5a]2)(H)3 +ZND H1 H(CC[5a]2) +ZND H2 H(CC[5a]HH) +ZND H3 H(CC[5a]HH) +ZND H4 H(CC[5a]HH) +ZND H5 H(C[5a]C[5a]2) +ZND H6 H(CC[5a]2) +ZND H7 H(CC[5a]2) +ZND H9 H(CCCH) +ZND H10 H(CCCH) +ZND H11 H(CC[5a]CH) +ZND H12 H(CC[5a]CH) +ZND H13 H(CC[5a]HH) +ZND H14 H(CC[5a]HH) +ZND H15 H(CC[5a]HH) +ZND H16 H(CC[5a]CH) +ZND H17 H(CC[5a]CH) +ZND H18 H(CCCH) +ZND H19 H(CCCH) +ZND H21 H(CC[5a]HH) +ZND H22 H(CC[5a]HH) +ZND H23 H(CC[5a]HH) +ZND H24 H(CC[5a]2) +ZND H25 H(C[5a]C[5a]2) +ZND H26 H(CC[5a]HH) +ZND H27 H(CC[5a]HH) +ZND H28 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZND N2 ZN SING n 2.08 0.05 2.08 0.05 +ZND N ZN SING n 2.08 0.05 2.08 0.05 +ZND ZN N3 SING n 2.08 0.05 2.08 0.05 +ZND ZN N1 SING n 2.08 0.05 2.08 0.05 +ZND C25 C26 SINGLE n 1.501 0.0106 1.501 0.0106 +ZND C8 C9 SINGLE y 1.389 0.0200 1.389 0.0200 +ZND C6 C8 DOUBLE y 1.366 0.0100 1.366 0.0100 +ZND C9 C10 DOUBLE n 1.434 0.0200 1.434 0.0200 +ZND C10 C11 SINGLE n 1.393 0.0200 1.393 0.0200 +ZND C11 C25 SINGLE y 1.361 0.0165 1.361 0.0165 +ZND C24 C25 DOUBLE y 1.361 0.0149 1.361 0.0149 +ZND N2 C9 SINGLE y 1.353 0.0200 1.353 0.0200 +ZND C11 N DOUBLE y 1.350 0.0200 1.350 0.0200 +ZND C6 C7 SINGLE n 1.503 0.0100 1.503 0.0100 +ZND C5 C6 SINGLE y 1.374 0.0200 1.374 0.0200 +ZND C27 C24 SINGLE n 1.502 0.0100 1.502 0.0100 +ZND C12 C24 SINGLE y 1.374 0.0147 1.374 0.0147 +ZND C28 C27 SINGLE n 1.526 0.0100 1.526 0.0100 +ZND O3 C29 DOUBLE n 1.249 0.0161 1.249 0.0161 +ZND C5 N2 SINGLE y 1.350 0.0200 1.350 0.0200 +ZND C12 N SINGLE y 1.350 0.0200 1.350 0.0200 +ZND C4 C5 DOUBLE n 1.393 0.0200 1.393 0.0200 +ZND C12 C13 DOUBLE n 1.393 0.0200 1.393 0.0200 +ZND C22 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +ZND C29 C28 SINGLE n 1.526 0.0100 1.526 0.0100 +ZND C29 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +ZND C4 C3 SINGLE n 1.434 0.0200 1.434 0.0200 +ZND C13 C14 SINGLE n 1.393 0.0200 1.393 0.0200 +ZND C22 O SINGLE n 1.249 0.0161 1.249 0.0161 +ZND C21 C22 SINGLE n 1.526 0.0100 1.526 0.0100 +ZND N3 C3 DOUBLE y 1.353 0.0200 1.353 0.0200 +ZND C3 C2 SINGLE y 1.389 0.0200 1.389 0.0200 +ZND N1 C14 SINGLE y 1.350 0.0200 1.350 0.0200 +ZND C14 C19 DOUBLE y 1.374 0.0147 1.374 0.0147 +ZND N3 C17 SINGLE y 1.350 0.0200 1.350 0.0200 +ZND N1 C15 SINGLE y 1.350 0.0200 1.350 0.0200 +ZND C20 C21 SINGLE n 1.526 0.0100 1.526 0.0100 +ZND C2 C1 DOUBLE y 1.366 0.0100 1.366 0.0100 +ZND C19 C20 SINGLE n 1.502 0.0100 1.502 0.0100 +ZND C19 C18 SINGLE y 1.361 0.0149 1.361 0.0149 +ZND C17 C1 SINGLE y 1.374 0.0200 1.374 0.0200 +ZND C16 C17 DOUBLE n 1.393 0.0200 1.393 0.0200 +ZND C15 C16 SINGLE n 1.393 0.0200 1.393 0.0200 +ZND C15 C18 DOUBLE y 1.361 0.0165 1.361 0.0165 +ZND C1 C SINGLE n 1.503 0.0100 1.503 0.0100 +ZND C18 C23 SINGLE n 1.501 0.0106 1.501 0.0106 +ZND C4 H1 SINGLE n 1.085 0.0150 0.948 0.0107 +ZND C7 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C7 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C7 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C8 H5 SINGLE n 1.085 0.0150 0.952 0.0200 +ZND C10 H6 SINGLE n 1.085 0.0150 0.948 0.0107 +ZND C13 H7 SINGLE n 1.085 0.0150 0.948 0.0107 +ZND C28 H9 SINGLE n 1.092 0.0100 0.985 0.0125 +ZND C28 H10 SINGLE n 1.092 0.0100 0.985 0.0125 +ZND C27 H11 SINGLE n 1.092 0.0100 0.983 0.0149 +ZND C27 H12 SINGLE n 1.092 0.0100 0.983 0.0149 +ZND C26 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C26 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C26 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C20 H16 SINGLE n 1.092 0.0100 0.983 0.0149 +ZND C20 H17 SINGLE n 1.092 0.0100 0.983 0.0149 +ZND C21 H18 SINGLE n 1.092 0.0100 0.985 0.0125 +ZND C21 H19 SINGLE n 1.092 0.0100 0.985 0.0125 +ZND C23 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C23 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C23 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C16 H24 SINGLE n 1.085 0.0150 0.948 0.0107 +ZND C2 H25 SINGLE n 1.085 0.0150 0.952 0.0200 +ZND C H26 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C H27 SINGLE n 1.092 0.0100 0.971 0.0135 +ZND C H28 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZND C5 C4 C3 124.237 3.00 +ZND C5 C4 H1 117.882 3.00 +ZND C3 C4 H1 117.882 3.00 +ZND C6 C5 N2 109.126 1.50 +ZND C6 C5 C4 128.314 3.00 +ZND N2 C5 C4 122.560 3.00 +ZND C8 C6 C7 123.836 3.00 +ZND C8 C6 C5 108.602 3.00 +ZND C7 C6 C5 127.562 1.50 +ZND C14 N1 C15 105.249 3.00 +ZND C6 C7 H2 109.464 1.50 +ZND C6 C7 H3 109.464 1.50 +ZND C6 C7 H4 109.464 1.50 +ZND H2 C7 H3 109.322 1.87 +ZND H2 C7 H4 109.322 1.87 +ZND H3 C7 H4 109.322 1.87 +ZND C9 C8 C6 107.359 3.00 +ZND C9 C8 H5 127.148 1.50 +ZND C6 C8 H5 125.493 1.50 +ZND C9 N2 C5 105.631 3.00 +ZND C8 C9 C10 128.453 3.00 +ZND C8 C9 N2 109.282 2.03 +ZND C10 C9 N2 122.264 3.00 +ZND C9 C10 C11 124.237 3.00 +ZND C9 C10 H6 117.882 3.00 +ZND C11 C10 H6 117.882 3.00 +ZND C10 C11 C25 128.506 3.00 +ZND C10 C11 N 122.751 3.00 +ZND C25 C11 N 108.743 1.50 +ZND C24 C12 N 108.743 1.50 +ZND C24 C12 C13 128.506 3.00 +ZND N C12 C13 122.751 3.00 +ZND C3 N3 C17 105.631 3.00 +ZND C12 C13 C14 124.237 3.00 +ZND C12 C13 H7 117.882 3.00 +ZND C14 C13 H7 117.882 3.00 +ZND C13 C14 N1 122.751 3.00 +ZND C13 C14 C19 128.506 3.00 +ZND N1 C14 C19 108.743 1.50 +ZND N1 C15 C16 122.751 3.00 +ZND N1 C15 C18 108.743 1.50 +ZND C16 C15 C18 128.506 3.00 +ZND O3 C29 C28 117.968 3.00 +ZND O3 C29 O2 124.063 1.82 +ZND C28 C29 O2 117.968 3.00 +ZND C27 C28 C29 114.716 3.00 +ZND C27 C28 H9 108.790 1.50 +ZND C27 C28 H10 108.790 1.50 +ZND C29 C28 H9 108.586 1.50 +ZND C29 C28 H10 108.586 1.50 +ZND H9 C28 H10 107.505 1.50 +ZND C24 C27 C28 113.932 3.00 +ZND C24 C27 H11 109.001 1.50 +ZND C24 C27 H12 109.001 1.50 +ZND C28 C27 H11 108.631 1.50 +ZND C28 C27 H12 108.631 1.50 +ZND H11 C27 H12 107.419 2.31 +ZND C25 C24 C27 125.990 1.50 +ZND C25 C24 C12 108.632 3.00 +ZND C27 C24 C12 125.377 3.00 +ZND C26 C25 C11 126.624 1.50 +ZND C26 C25 C24 124.744 3.00 +ZND C11 C25 C24 108.632 3.00 +ZND C25 C26 H13 109.572 1.50 +ZND C25 C26 H14 109.572 1.50 +ZND C25 C26 H15 109.572 1.50 +ZND H13 C26 H14 109.322 1.87 +ZND H13 C26 H15 109.322 1.87 +ZND H14 C26 H15 109.322 1.87 +ZND C11 N C12 105.249 3.00 +ZND C14 C19 C20 125.377 3.00 +ZND C14 C19 C18 108.632 3.00 +ZND C20 C19 C18 125.990 1.50 +ZND C21 C20 C19 113.932 3.00 +ZND C21 C20 H16 108.631 1.50 +ZND C21 C20 H17 108.631 1.50 +ZND C19 C20 H16 109.001 1.50 +ZND C19 C20 H17 109.001 1.50 +ZND H16 C20 H17 107.419 2.31 +ZND C22 C21 C20 114.716 3.00 +ZND C22 C21 H18 108.586 1.50 +ZND C22 C21 H19 108.586 1.50 +ZND C20 C21 H18 108.790 1.50 +ZND C20 C21 H19 108.790 1.50 +ZND H18 C21 H19 107.505 1.50 +ZND O1 C22 O 124.063 1.82 +ZND O1 C22 C21 117.968 3.00 +ZND O C22 C21 117.968 3.00 +ZND C19 C18 C15 108.632 3.00 +ZND C19 C18 C23 124.744 3.00 +ZND C15 C18 C23 126.624 1.50 +ZND C18 C23 H21 109.572 1.50 +ZND C18 C23 H22 109.572 1.50 +ZND C18 C23 H23 109.572 1.50 +ZND H21 C23 H22 109.322 1.87 +ZND H21 C23 H23 109.322 1.87 +ZND H22 C23 H23 109.322 1.87 +ZND C17 C16 C15 124.237 3.00 +ZND C17 C16 H24 117.882 3.00 +ZND C15 C16 H24 117.882 3.00 +ZND N3 C17 C1 109.126 1.50 +ZND N3 C17 C16 122.560 3.00 +ZND C1 C17 C16 128.314 3.00 +ZND C4 C3 N3 122.264 3.00 +ZND C4 C3 C2 128.453 3.00 +ZND N3 C3 C2 109.282 2.03 +ZND C3 C2 C1 107.359 3.00 +ZND C3 C2 H25 127.148 1.50 +ZND C1 C2 H25 125.493 1.50 +ZND C2 C1 C17 108.602 3.00 +ZND C2 C1 C 123.836 3.00 +ZND C17 C1 C 127.562 1.50 +ZND C1 C H26 109.464 1.50 +ZND C1 C H27 109.464 1.50 +ZND C1 C H28 109.464 1.50 +ZND H26 C H27 109.322 1.87 +ZND H26 C H28 109.322 1.87 +ZND H27 C H28 109.322 1.87 +ZND N1 ZN N 90.000 6.000 +ZND N1 ZN N2 180.000 6.000 +ZND N1 ZN N3 90.000 6.000 +ZND N ZN N2 90.000 6.000 +ZND N ZN N3 180.000 6.000 +ZND N2 ZN N3 90.000 6.000 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZND const_sp2_sp2_1 N C11 C25 C24 0.000 0.0 1 +ZND const_sp2_sp2_4 C10 C11 C25 C26 0.000 0.0 1 +ZND const_65 C25 C11 N C12 0.000 0.0 1 +ZND sp2_sp2_73 C24 C12 C13 C14 180.000 5.0 2 +ZND sp2_sp2_76 N C12 C13 H7 180.000 5.0 2 +ZND const_sp2_sp2_9 N C12 C24 C25 0.000 0.0 1 +ZND const_12 C13 C12 C24 C27 0.000 0.0 1 +ZND const_13 C24 C12 N C11 0.000 0.0 1 +ZND const_85 C1 C17 N3 C3 0.000 0.0 1 +ZND const_29 C2 C3 N3 C17 0.000 0.0 1 +ZND sp2_sp2_81 C12 C13 C14 C19 180.000 5.0 2 +ZND sp2_sp2_84 H7 C13 C14 N1 180.000 5.0 2 +ZND const_17 N1 C14 C19 C18 0.000 0.0 1 +ZND const_20 C13 C14 C19 C20 0.000 0.0 1 +ZND const_25 N1 C15 C18 C19 0.000 0.0 1 +ZND const_28 C16 C15 C18 C23 0.000 0.0 1 +ZND sp2_sp2_93 C18 C15 C16 C17 180.000 5.0 2 +ZND sp2_sp2_96 N1 C15 C16 H24 180.000 5.0 2 +ZND sp2_sp3_20 O3 C29 C28 C27 120.000 20.0 6 +ZND sp3_sp3_1 C24 C27 C28 C29 180.000 10.0 3 +ZND sp2_sp3_14 C25 C24 C27 C28 -90.000 20.0 6 +ZND sp2_sp2_69 C3 C4 C5 C6 180.000 5.0 2 +ZND sp2_sp2_72 H1 C4 C5 N2 180.000 5.0 2 +ZND sp2_sp2_77 C2 C3 C4 C5 180.000 5.0 2 +ZND sp2_sp2_80 N3 C3 C4 H1 180.000 5.0 2 +ZND const_sp2_sp2_5 C12 C24 C25 C11 0.000 0.0 1 +ZND const_sp2_sp2_8 C27 C24 C25 C26 0.000 0.0 1 +ZND sp2_sp3_1 C11 C25 C26 H13 150.000 20.0 6 +ZND sp2_sp3_32 C14 C19 C20 C21 -90.000 20.0 6 +ZND const_21 C15 C18 C19 C14 0.000 0.0 1 +ZND const_24 C23 C18 C19 C20 0.000 0.0 1 +ZND sp3_sp3_10 C19 C20 C21 C22 180.000 10.0 3 +ZND sp2_sp3_26 O1 C22 C21 C20 120.000 20.0 6 +ZND const_43 N2 C5 C6 C8 0.000 0.0 1 +ZND const_46 C4 C5 C6 C7 0.000 0.0 1 +ZND const_67 C6 C5 N2 C9 0.000 0.0 1 +ZND sp2_sp3_43 C19 C18 C23 H21 150.000 20.0 6 +ZND sp2_sp2_89 C15 C16 C17 C1 180.000 5.0 2 +ZND sp2_sp2_92 H24 C16 C17 N3 180.000 5.0 2 +ZND const_39 C2 C1 C17 N3 0.000 0.0 1 +ZND const_42 C C1 C17 C16 0.000 0.0 1 +ZND const_31 C1 C2 C3 N3 0.000 0.0 1 +ZND const_34 H25 C2 C3 C4 0.000 0.0 1 +ZND const_35 C17 C1 C2 C3 0.000 0.0 1 +ZND const_38 C C1 C2 H25 0.000 0.0 1 +ZND sp2_sp3_37 C2 C1 C H26 150.000 20.0 6 +ZND sp2_sp3_7 C8 C6 C7 H2 150.000 20.0 6 +ZND const_47 C5 C6 C8 C9 0.000 0.0 1 +ZND const_50 C7 C6 C8 H5 0.000 0.0 1 +ZND const_15 C19 C14 N1 C15 0.000 0.0 1 +ZND const_87 C18 C15 N1 C14 0.000 0.0 1 +ZND const_51 C6 C8 C9 N2 0.000 0.0 1 +ZND const_54 H5 C8 C9 C10 0.000 0.0 1 +ZND const_55 C8 C9 N2 C5 0.000 0.0 1 +ZND sp2_sp2_57 C11 C10 C9 C8 180.000 5.0 2 +ZND sp2_sp2_60 H6 C10 C9 N2 180.000 5.0 2 +ZND sp2_sp2_61 C9 C10 C11 C25 180.000 5.0 2 +ZND sp2_sp2_64 H6 C10 C11 N 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZND plan-1 C10 0.020 +ZND plan-1 C11 0.020 +ZND plan-1 C12 0.020 +ZND plan-1 C13 0.020 +ZND plan-1 C24 0.020 +ZND plan-1 C25 0.020 +ZND plan-1 C26 0.020 +ZND plan-1 C27 0.020 +ZND plan-1 N 0.020 +ZND plan-2 C 0.020 +ZND plan-2 C1 0.020 +ZND plan-2 C16 0.020 +ZND plan-2 C17 0.020 +ZND plan-2 C2 0.020 +ZND plan-2 C3 0.020 +ZND plan-2 C4 0.020 +ZND plan-2 H25 0.020 +ZND plan-2 N3 0.020 +ZND plan-3 C13 0.020 +ZND plan-3 C14 0.020 +ZND plan-3 C15 0.020 +ZND plan-3 C16 0.020 +ZND plan-3 C18 0.020 +ZND plan-3 C19 0.020 +ZND plan-3 C20 0.020 +ZND plan-3 C23 0.020 +ZND plan-3 N1 0.020 +ZND plan-4 C10 0.020 +ZND plan-4 C4 0.020 +ZND plan-4 C5 0.020 +ZND plan-4 C6 0.020 +ZND plan-4 C7 0.020 +ZND plan-4 C8 0.020 +ZND plan-4 C9 0.020 +ZND plan-4 H5 0.020 +ZND plan-4 N2 0.020 +ZND plan-5 C3 0.020 +ZND plan-5 C4 0.020 +ZND plan-5 C5 0.020 +ZND plan-5 H1 0.020 +ZND plan-6 C10 0.020 +ZND plan-6 C11 0.020 +ZND plan-6 C9 0.020 +ZND plan-6 H6 0.020 +ZND plan-7 C12 0.020 +ZND plan-7 C13 0.020 +ZND plan-7 C14 0.020 +ZND plan-7 H7 0.020 +ZND plan-8 C28 0.020 +ZND plan-8 C29 0.020 +ZND plan-8 O2 0.020 +ZND plan-8 O3 0.020 +ZND plan-9 C21 0.020 +ZND plan-9 C22 0.020 +ZND plan-9 O 0.020 +ZND plan-9 O1 0.020 +ZND plan-10 C15 0.020 +ZND plan-10 C16 0.020 +ZND plan-10 C17 0.020 +ZND plan-10 H24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZND ring-1 C11 YES +ZND ring-1 C12 YES +ZND ring-1 C24 YES +ZND ring-1 C25 YES +ZND ring-1 N YES +ZND ring-2 N3 YES +ZND ring-2 C17 YES +ZND ring-2 C3 YES +ZND ring-2 C2 YES +ZND ring-2 C1 YES +ZND ring-3 N1 YES +ZND ring-3 C14 YES +ZND ring-3 C15 YES +ZND ring-3 C19 YES +ZND ring-3 C18 YES +ZND ring-4 C5 YES +ZND ring-4 C6 YES +ZND ring-4 C8 YES +ZND ring-4 N2 YES +ZND ring-4 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZND acedrg 289 "dictionary generator" +ZND acedrg_database 12 "data source" +ZND rdkit 2019.09.1 "Chemoinformatics tool" +ZND servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZND servalcat 0.4.62 'optimization tool' diff --git a/z/ZNH.cif b/z/ZNH.cif index bd9cd7cbf3..2574e7ef9f 100644 --- a/z/ZNH.cif +++ b/z/ZNH.cif @@ -7,91 +7,93 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZNH ZNH 'PROTOPORPHYRIN IX CONTAINING ZN ' NON-POLYMER 73 43 . +ZNH ZNH "PROTOPORPHYRIN IX CONTAINING ZN" NON-POLYMER 72 42 . data_comp_ZNH + loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZNH O2D O OC -0.500 0.000 0.000 0.000 -ZNH CGD C C 0.000 -1.215 -0.146 -0.258 -ZNH O1D O OC -0.500 -1.644 -0.306 -1.422 -ZNH CBD C CH2 0.000 -2.186 -0.119 0.913 -ZNH HBD1 H H 0.000 -2.012 0.814 1.453 -ZNH HBD2 H H 0.000 -1.935 -0.964 1.558 -ZNH CAD C CH2 0.000 -3.654 -0.206 0.507 -ZNH HAD1 H H 0.000 -3.897 -1.206 0.143 -ZNH HAD2 H H 0.000 -3.887 0.528 -0.268 -ZNH C3D C CR5 0.000 -4.470 0.094 1.754 -ZNH C2D C CR5 0.000 -4.896 1.322 2.184 -ZNH CMD C CH3 0.000 -4.766 2.667 1.476 -ZNH HMD3 H H 0.000 -5.729 3.075 1.303 -ZNH HMD2 H H 0.000 -4.206 3.335 2.079 -ZNH HMD1 H H 0.000 -4.270 2.535 0.547 -ZNH C1D C CR5 0.000 -5.509 1.113 3.456 -ZNH CHD C C1 0.000 -5.975 2.122 4.322 -ZNH HHD H H 0.000 -5.955 3.123 3.925 -ZNH C4D C CR5 0.000 -4.845 -0.852 2.754 -ZNH CHA C C1 0.000 -4.625 -2.229 2.710 -ZNH HHA H H 0.000 -4.093 -2.586 1.845 -ZNH ND N NR5 0.000 -5.479 -0.213 3.781 -ZNH ZN ZN ZN 0.000 -6.191 -1.076 5.512 -ZNH NB N NR5 0.000 -6.881 -1.915 7.229 -ZNH C4B C CR5 0.000 -7.921 -2.803 7.367 -ZNH C3B C CR5 0.000 -8.011 -3.271 8.752 -ZNH CAB C C1 0.000 -9.002 -4.086 9.269 -ZNH HAB H H 0.000 -9.072 -5.113 8.951 -ZNH CBB C C2 0.000 -9.906 -3.586 10.194 -ZNH HBB2 H H 0.000 -10.694 -4.214 10.611 -ZNH HBB1 H H 0.000 -9.855 -2.550 10.530 -ZNH C2B C CR5 0.000 -6.984 -2.667 9.429 -ZNH CMB C CH3 0.000 -6.518 -2.905 10.864 -ZNH HMB3 H H 0.000 -5.542 -3.321 10.859 -ZNH HMB2 H H 0.000 -6.504 -1.986 11.393 -ZNH HMB1 H H 0.000 -7.181 -3.577 11.349 -ZNH C1B C CR5 0.000 -6.314 -1.805 8.476 -ZNH CHB C C1 0.000 -5.272 -0.938 8.789 -ZNH HHB H H 0.000 -4.749 -0.177 9.344 -ZNH NC N NR5 0.000 -6.557 0.798 6.281 -ZNH C4C C CR5 0.000 -6.460 1.999 5.626 -ZNH C3C C CR5 0.000 -6.925 3.079 6.482 -ZNH CAC C C1 0.000 -7.015 4.425 6.100 -ZNH HAC H H 0.000 -7.535 4.652 5.184 -ZNH CBC C C2 0.000 -6.482 5.484 6.819 -ZNH HBC2 H H 0.000 -6.584 6.512 6.470 -ZNH HBC1 H H 0.000 -5.946 5.319 7.754 -ZNH C2C C CR5 0.000 -7.287 2.502 7.671 -ZNH CMC C CH3 0.000 -7.807 3.156 8.946 -ZNH HMC3 H H 0.000 -8.766 2.768 9.181 -ZNH HMC2 H H 0.000 -7.143 2.956 9.747 -ZNH HMC1 H H 0.000 -7.880 4.205 8.805 -ZNH C1C C CR5 0.000 -7.071 1.082 7.525 -ZNH CHC C C1 0.000 -7.455 0.120 8.475 -ZNH HHC H H 0.000 -7.583 0.364 9.516 -ZNH NA N NR5 0.000 -5.685 -2.918 4.780 -ZNH C4A C CR5 0.000 -5.947 -4.114 5.389 -ZNH C3A C CR5 0.000 -5.394 -5.195 4.599 -ZNH CMA C CH3 0.000 -5.475 -6.682 4.917 -ZNH HMA3 H H 0.000 -5.984 -7.187 4.137 -ZNH HMA2 H H 0.000 -4.496 -7.081 5.012 -ZNH HMA1 H H 0.000 -6.000 -6.824 5.827 -ZNH C2A C CR5 0.000 -4.795 -4.633 3.513 -ZNH C1A C CR5 0.000 -5.000 -3.210 3.635 -ZNH CAA C CH2 0.000 -4.061 -5.364 2.386 -ZNH HAA1 H H 0.000 -3.628 -6.295 2.757 -ZNH HAA2 H H 0.000 -3.269 -4.732 1.978 -ZNH CBA C CH2 0.000 -5.078 -5.675 1.295 -ZNH HBA1 H H 0.000 -5.436 -4.721 0.902 -ZNH HBA2 H H 0.000 -5.907 -6.208 1.764 -ZNH CGA C C 0.000 -4.513 -6.511 0.161 -ZNH O1A O OC -0.500 -5.297 -6.887 -0.739 -ZNH O2A O OC -0.500 -3.296 -6.802 0.159 +ZNH ZN ZN ZN ZN 2.00 29.305 23.347 0.269 +ZNH CHA CHA C C1 0 30.766 23.533 -2.809 +ZNH CHB CHB C C1 0 31.221 20.622 1.002 +ZNH CHC CHC C C1 0 27.833 23.163 3.345 +ZNH CHD CHD C C1 0 27.462 26.148 -0.455 +ZNH NA NA N NRD5 -1 30.786 22.244 -0.747 +ZNH C1A C1A C CR5 0 31.218 22.468 -2.013 +ZNH C2A C2A C CR5 0 32.143 21.496 -2.349 +ZNH C3A C3A C CR5 0 32.271 20.668 -1.269 +ZNH C4A C4A C CR5 0 31.428 21.137 -0.288 +ZNH CMA CMA C CH3 0 33.172 19.461 -1.199 +ZNH CAA CAA C CH2 0 32.865 21.369 -3.668 +ZNH CBA CBA C CH2 0 32.109 20.561 -4.719 +ZNH CGA CGA C C 0 32.789 20.508 -6.084 +ZNH O1A O1A O O 0 32.397 21.302 -6.965 +ZNH O2A O2A O OC -1 33.704 19.674 -6.251 +ZNH NB NB N NRD5 0 29.469 22.032 1.906 +ZNH C1B C1B C CR5 0 30.431 21.093 2.064 +ZNH C2B C2B C CR5 0 30.528 20.737 3.409 +ZNH C3B C3B C CR5 0 29.556 21.492 4.120 +ZNH C4B C4B C CR5 0 28.882 22.231 3.149 +ZNH CMB CMB C CH3 0 31.487 19.740 4.001 +ZNH CAB CAB C C1 0 29.189 21.461 5.562 +ZNH CBB CBB C C2 0 29.880 21.275 6.665 +ZNH NC NC N NRD5 -1 27.876 24.497 1.312 +ZNH C1C C1C C CR5 0 27.365 24.212 2.535 +ZNH C2C C2C C CR5 0 26.346 25.114 2.834 +ZNH C3C C3C C CR5 0 26.198 25.984 1.730 +ZNH C4C C4C C CR5 0 27.190 25.606 0.825 +ZNH CMC CMC C CH3 0 25.512 25.151 4.087 +ZNH CAC CAC C C1 0 25.232 27.114 1.689 +ZNH CBC CBC C C2 0 25.298 28.300 1.132 +ZNH ND ND N NRD5 0 29.138 24.646 -1.379 +ZNH C1D C1D C CR5 0 28.333 25.737 -1.478 +ZNH C2D C2D C CR5 0 28.524 26.327 -2.706 +ZNH C3D C3D C CR5 0 29.453 25.582 -3.378 +ZNH C4D C4D C CR5 0 29.828 24.545 -2.544 +ZNH CMD CMD C CH3 0 27.836 27.559 -3.238 +ZNH CAD CAD C CH2 0 29.982 25.846 -4.766 +ZNH CBD CBD C CH2 0 31.254 26.690 -4.795 +ZNH CGD CGD C C 0 31.970 26.709 -6.142 +ZNH O1D O1D O O 0 31.550 27.497 -7.017 +ZNH O2D O2D O OC -1 32.938 25.937 -6.303 +ZNH HHA HHA H H 0 31.160 23.576 -3.667 +ZNH HHB HHB H H 0 31.730 19.852 1.208 +ZNH HHC HHC H H 0 27.406 23.089 4.185 +ZNH HHD HHD H H 0 26.945 26.910 -0.661 +ZNH HMA1 HMA1 H H 0 33.299 19.188 -0.277 +ZNH HMA2 HMA2 H H 0 34.040 19.673 -1.578 +ZNH HMA3 HMA3 H H 0 32.774 18.728 -1.697 +ZNH HAA1 HAA1 H H 0 33.745 20.958 -3.529 +ZNH HAA2 HAA2 H H 0 33.040 22.265 -4.030 +ZNH HBA1 HBA1 H H 0 31.210 20.948 -4.831 +ZNH HBA2 HBA2 H H 0 31.996 19.640 -4.389 +ZNH HMB1 HMB1 H H 0 31.745 20.017 4.892 +ZNH HMB2 HMB2 H H 0 32.285 19.678 3.454 +ZNH HMB3 HMB3 H H 0 31.062 18.868 4.047 +ZNH HAB HAB H H 0 28.299 21.709 5.753 +ZNH HBB1 HBB1 H H 0 29.445 21.311 7.501 +ZNH HBB2 HBB2 H H 0 30.804 21.095 6.625 +ZNH HMC1 HMC1 H H 0 25.224 26.059 4.270 +ZNH HMC2 HMC2 H H 0 26.032 24.834 4.842 +ZNH HMC3 HMC3 H H 0 24.732 24.584 3.975 +ZNH HAC HAC H H 0 24.461 27.011 2.224 +ZNH HBC1 HBC1 H H 0 24.579 28.904 1.228 +ZNH HBC2 HBC2 H H 0 26.054 28.547 0.627 +ZNH HMD1 HMD1 H H 0 28.438 28.054 -3.816 +ZNH HMD2 HMD2 H H 0 27.571 28.136 -2.504 +ZNH HMD3 HMD3 H H 0 27.048 27.299 -3.742 +ZNH HAD1 HAD1 H H 0 29.295 26.296 -5.304 +ZNH HAD2 HAD2 H H 0 30.163 24.992 -5.214 +ZNH HBD1 HBD1 H H 0 31.877 26.346 -4.114 +ZNH HBD2 HBD2 H H 0 31.026 27.615 -4.547 loop_ _chem_comp_tree.comp_id @@ -99,177 +101,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -ZNH O2D n/a CGD START -ZNH CGD O2D CBD . -ZNH O1D CGD . . -ZNH CBD CGD CAD . -ZNH HBD1 CBD . . -ZNH HBD2 CBD . . -ZNH CAD CBD C3D . -ZNH HAD1 CAD . . -ZNH HAD2 CAD . . -ZNH C3D CAD C4D . -ZNH C2D C3D C1D . -ZNH CMD C2D HMD1 . -ZNH HMD3 CMD . . -ZNH HMD2 CMD . . -ZNH HMD1 CMD . . -ZNH C1D C2D CHD . -ZNH CHD C1D HHD . -ZNH HHD CHD . . -ZNH C4D C3D ND . -ZNH CHA C4D HHA . -ZNH HHA CHA . . -ZNH ND C4D ZN . -ZNH ZN ND NA . -ZNH NB ZN C4B . -ZNH C4B NB C3B . -ZNH C3B C4B C2B . -ZNH CAB C3B CBB . -ZNH HAB CAB . . -ZNH CBB CAB HBB1 . -ZNH HBB2 CBB . . -ZNH HBB1 CBB . . -ZNH C2B C3B C1B . -ZNH CMB C2B HMB1 . -ZNH HMB3 CMB . . -ZNH HMB2 CMB . . -ZNH HMB1 CMB . . -ZNH C1B C2B CHB . -ZNH CHB C1B HHB . -ZNH HHB CHB . . -ZNH NC ZN C4C . -ZNH C4C NC C3C . -ZNH C3C C4C C2C . -ZNH CAC C3C CBC . -ZNH HAC CAC . . -ZNH CBC CAC HBC1 . -ZNH HBC2 CBC . . -ZNH HBC1 CBC . . -ZNH C2C C3C C1C . -ZNH CMC C2C HMC1 . -ZNH HMC3 CMC . . -ZNH HMC2 CMC . . -ZNH HMC1 CMC . . -ZNH C1C C2C CHC . -ZNH CHC C1C HHC . -ZNH HHC CHC . . -ZNH NA ZN C4A . -ZNH C4A NA C3A . -ZNH C3A C4A C2A . -ZNH CMA C3A HMA1 . -ZNH HMA3 CMA . . -ZNH HMA2 CMA . . -ZNH HMA1 CMA . . -ZNH C2A C3A CAA . -ZNH C1A C2A . . -ZNH CAA C2A CBA . -ZNH HAA1 CAA . . -ZNH HAA2 CAA . . -ZNH CBA CAA CGA . -ZNH HBA1 CBA . . -ZNH HBA2 CBA . . -ZNH CGA CBA O2A . -ZNH O1A CGA . . -ZNH O2A CGA . END -ZNH CHA C1A . ADD -ZNH CHB C4A . ADD -ZNH CHC C4B . ADD -ZNH CHD C4C . ADD -ZNH NA C1A . ADD -ZNH NB C1B . ADD -ZNH NC C1C . ADD -ZNH ND C1D . ADD +ZNH O2D n/a CGD START +ZNH CGD O2D CBD . +ZNH O1D CGD . . +ZNH CBD CGD CAD . +ZNH HBD1 CBD . . +ZNH HBD2 CBD . . +ZNH CAD CBD C3D . +ZNH HAD1 CAD . . +ZNH HAD2 CAD . . +ZNH C3D CAD C4D . +ZNH C2D C3D C1D . +ZNH CMD C2D HMD1 . +ZNH HMD3 CMD . . +ZNH HMD2 CMD . . +ZNH HMD1 CMD . . +ZNH C1D C2D CHD . +ZNH CHD C1D HHD . +ZNH HHD CHD . . +ZNH C4D C3D ND . +ZNH CHA C4D HHA . +ZNH HHA CHA . . +ZNH ND C4D ZN . +ZNH ZN ND NA . +ZNH NB ZN C4B . +ZNH C4B NB C3B . +ZNH C3B C4B C2B . +ZNH CAB C3B CBB . +ZNH HAB CAB . . +ZNH CBB CAB HBB1 . +ZNH HBB2 CBB . . +ZNH HBB1 CBB . . +ZNH C2B C3B C1B . +ZNH CMB C2B HMB1 . +ZNH HMB3 CMB . . +ZNH HMB2 CMB . . +ZNH HMB1 CMB . . +ZNH C1B C2B CHB . +ZNH CHB C1B HHB . +ZNH HHB CHB . . +ZNH NC ZN C4C . +ZNH C4C NC C3C . +ZNH C3C C4C C2C . +ZNH CAC C3C CBC . +ZNH HAC CAC . . +ZNH CBC CAC HBC1 . +ZNH HBC2 CBC . . +ZNH HBC1 CBC . . +ZNH C2C C3C C1C . +ZNH CMC C2C HMC1 . +ZNH HMC3 CMC . . +ZNH HMC2 CMC . . +ZNH HMC1 CMC . . +ZNH C1C C2C CHC . +ZNH CHC C1C HHC . +ZNH HHC CHC . . +ZNH NA ZN C4A . +ZNH C4A NA C3A . +ZNH C3A C4A C2A . +ZNH CMA C3A HMA1 . +ZNH HMA3 CMA . . +ZNH HMA2 CMA . . +ZNH HMA1 CMA . . +ZNH C2A C3A CAA . +ZNH C1A C2A . . +ZNH CAA C2A CBA . +ZNH HAA1 CAA . . +ZNH HAA2 CAA . . +ZNH CBA CAA CGA . +ZNH HBA1 CBA . . +ZNH HBA2 CBA . . +ZNH CGA CBA O2A . +ZNH O1A CGA . . +ZNH O2A CGA . END +ZNH CHA C1A . ADD +ZNH CHB C4A . ADD +ZNH CHC C4B . ADD +ZNH CHD C4C . ADD +ZNH NA C1A . ADD +ZNH NB C1B . ADD +ZNH NC C1C . ADD +ZNH ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZNH CHA C(C[5a]C[5a]N[5a])2(H) +ZNH CHB C(C[5a]C[5a]N[5a])2(H) +ZNH CHC C(C[5a]C[5a]N[5a])2(H) +ZNH CHD C(C[5a]C[5a]N[5a])2(H) +ZNH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +ZNH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZNH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZNH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH CMA C(C[5a]C[5a]2)(H)3 +ZNH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +ZNH CBA C(CC[5a]HH)(COO)(H)2 +ZNH CGA C(CCHH)(O)2 +ZNH O1A O(CCO) +ZNH O2A O(CCO) +ZNH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ZNH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ZNH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZNH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ZNH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH CMB C(C[5a]C[5a]2)(H)3 +ZNH CAB C(C[5a]C[5a]2)(CHH)(H) +ZNH CBB C(CC[5a]H)(H)2 +ZNH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +ZNH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +ZNH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZNH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +ZNH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH CMC C(C[5a]C[5a]2)(H)3 +ZNH CAC C(C[5a]C[5a]2)(CHH)(H) +ZNH CBC C(CC[5a]H)(H)2 +ZNH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +ZNH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +ZNH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +ZNH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +ZNH CMD C(C[5a]C[5a]2)(H)3 +ZNH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +ZNH CBD C(CC[5a]HH)(COO)(H)2 +ZNH CGD C(CCHH)(O)2 +ZNH O1D O(CCO) +ZNH O2D O(CCO) +ZNH HHA H(CC[5a]2) +ZNH HHB H(CC[5a]2) +ZNH HHC H(CC[5a]2) +ZNH HHD H(CC[5a]2) +ZNH HMA1 H(CC[5a]HH) +ZNH HMA2 H(CC[5a]HH) +ZNH HMA3 H(CC[5a]HH) +ZNH HAA1 H(CC[5a]CH) +ZNH HAA2 H(CC[5a]CH) +ZNH HBA1 H(CCCH) +ZNH HBA2 H(CCCH) +ZNH HMB1 H(CC[5a]HH) +ZNH HMB2 H(CC[5a]HH) +ZNH HMB3 H(CC[5a]HH) +ZNH HAB H(CC[5a]C) +ZNH HBB1 H(CCH) +ZNH HBB2 H(CCH) +ZNH HMC1 H(CC[5a]HH) +ZNH HMC2 H(CC[5a]HH) +ZNH HMC3 H(CC[5a]HH) +ZNH HAC H(CC[5a]C) +ZNH HBC1 H(CCH) +ZNH HBC2 H(CCH) +ZNH HMD1 H(CC[5a]HH) +ZNH HMD2 H(CC[5a]HH) +ZNH HMD3 H(CC[5a]HH) +ZNH HAD1 H(CC[5a]CH) +ZNH HAD2 H(CC[5a]CH) +ZNH HBD1 H(CCCH) +ZNH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZNH NA ZN single 2.150 0.020 2.150 0.020 -ZNH NB ZN single 2.150 0.020 2.150 0.020 -ZNH NC ZN single 2.150 0.020 2.150 0.020 -ZNH ZN ND single 2.150 0.020 2.150 0.020 -ZNH CHA C1A double 1.483 0.020 1.483 0.020 -ZNH CHA C4D single 1.483 0.020 1.483 0.020 -ZNH HHA CHA single 1.082 0.013 0.975 0.010 -ZNH CHB C4A double 1.483 0.020 1.483 0.020 -ZNH CHB C1B single 1.483 0.020 1.483 0.020 -ZNH HHB CHB single 1.082 0.013 0.975 0.010 -ZNH CHC C4B double 1.483 0.020 1.483 0.020 -ZNH CHC C1C single 1.483 0.020 1.483 0.020 -ZNH HHC CHC single 1.082 0.013 0.975 0.010 -ZNH CHD C4C single 1.483 0.020 1.483 0.020 -ZNH CHD C1D double 1.483 0.020 1.483 0.020 -ZNH HHD CHD single 1.082 0.013 0.975 0.010 -ZNH NA C1A single 1.337 0.020 1.337 0.020 -ZNH C4A NA single 1.337 0.020 1.337 0.020 -ZNH C1A C2A single 1.490 0.020 1.490 0.020 -ZNH C2A C3A double 1.490 0.020 1.490 0.020 -ZNH CAA C2A single 1.510 0.020 1.510 0.020 -ZNH C3A C4A single 1.490 0.020 1.490 0.020 -ZNH CMA C3A single 1.506 0.020 1.506 0.020 -ZNH HMA1 CMA single 1.089 0.010 0.989 0.005 -ZNH HMA2 CMA single 1.089 0.010 0.989 0.005 -ZNH HMA3 CMA single 1.089 0.010 0.989 0.005 -ZNH CBA CAA single 1.524 0.020 1.524 0.020 -ZNH HAA1 CAA single 1.089 0.010 0.989 0.005 -ZNH HAA2 CAA single 1.089 0.010 0.989 0.005 -ZNH CGA CBA single 1.510 0.020 1.510 0.020 -ZNH HBA1 CBA single 1.089 0.010 0.989 0.005 -ZNH HBA2 CBA single 1.089 0.010 0.989 0.005 -ZNH O1A CGA deloc 1.250 0.020 1.250 0.020 -ZNH O2A CGA deloc 1.250 0.020 1.250 0.020 -ZNH NB C1B double 1.337 0.020 1.337 0.020 -ZNH C4B NB single 1.337 0.020 1.337 0.020 -ZNH C1B C2B single 1.490 0.020 1.490 0.020 -ZNH C2B C3B double 1.490 0.020 1.490 0.020 -ZNH CMB C2B single 1.506 0.020 1.506 0.020 -ZNH C3B C4B single 1.490 0.020 1.490 0.020 -ZNH CAB C3B single 1.483 0.020 1.483 0.020 -ZNH HMB1 CMB single 1.089 0.010 0.989 0.005 -ZNH HMB2 CMB single 1.089 0.010 0.989 0.005 -ZNH HMB3 CMB single 1.089 0.010 0.989 0.005 -ZNH CBB CAB double 1.320 0.020 1.320 0.020 -ZNH HAB CAB single 1.082 0.013 0.975 0.010 -ZNH HBB1 CBB single 1.082 0.013 0.975 0.010 -ZNH HBB2 CBB single 1.082 0.013 0.975 0.010 -ZNH NC C1C single 1.337 0.020 1.337 0.020 -ZNH C4C NC single 1.337 0.020 1.337 0.020 -ZNH C1C C2C double 1.490 0.020 1.490 0.020 -ZNH C2C C3C single 1.490 0.020 1.490 0.020 -ZNH CMC C2C single 1.506 0.020 1.506 0.020 -ZNH C3C C4C double 1.490 0.020 1.490 0.020 -ZNH CAC C3C single 1.483 0.020 1.483 0.020 -ZNH HMC1 CMC single 1.089 0.010 0.989 0.005 -ZNH HMC2 CMC single 1.089 0.010 0.989 0.005 -ZNH HMC3 CMC single 1.089 0.010 0.989 0.005 -ZNH CBC CAC double 1.320 0.020 1.320 0.020 -ZNH HAC CAC single 1.082 0.013 0.975 0.010 -ZNH HBC1 CBC single 1.082 0.013 0.975 0.010 -ZNH HBC2 CBC single 1.082 0.013 0.975 0.010 -ZNH ND C1D single 1.337 0.020 1.337 0.020 -ZNH ND C4D double 1.337 0.020 1.337 0.020 -ZNH C1D C2D single 1.490 0.020 1.490 0.020 -ZNH C2D C3D double 1.490 0.020 1.490 0.020 -ZNH CMD C2D single 1.506 0.020 1.506 0.020 -ZNH C4D C3D single 1.490 0.020 1.490 0.020 -ZNH C3D CAD single 1.510 0.020 1.510 0.020 -ZNH HMD1 CMD single 1.089 0.010 0.989 0.005 -ZNH HMD2 CMD single 1.089 0.010 0.989 0.005 -ZNH HMD3 CMD single 1.089 0.010 0.989 0.005 -ZNH CAD CBD single 1.524 0.020 1.524 0.020 -ZNH HAD1 CAD single 1.089 0.010 0.989 0.005 -ZNH HAD2 CAD single 1.089 0.010 0.989 0.005 -ZNH CBD CGD single 1.510 0.020 1.510 0.020 -ZNH HBD1 CBD single 1.089 0.010 0.989 0.005 -ZNH HBD2 CBD single 1.089 0.010 0.989 0.005 -ZNH O1D CGD deloc 1.250 0.020 1.250 0.020 -ZNH CGD O2D deloc 1.250 0.020 1.250 0.020 +ZNH ZN NA SING n 2.08 0.05 2.08 0.05 +ZNH ZN NB SING n 2.08 0.05 2.08 0.05 +ZNH ZN NC SING n 2.08 0.05 2.08 0.05 +ZNH ZN ND SING n 2.08 0.05 2.08 0.05 +ZNH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +ZNH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +ZNH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +ZNH CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +ZNH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +ZNH CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +ZNH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +ZNH CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +ZNH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +ZNH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +ZNH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +ZNH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +ZNH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +ZNH C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +ZNH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +ZNH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +ZNH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +ZNH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +ZNH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +ZNH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +ZNH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +ZNH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +ZNH C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +ZNH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +ZNH C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +ZNH C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +ZNH CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +ZNH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +ZNH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +ZNH C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +ZNH C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +ZNH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +ZNH C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +ZNH C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +ZNH CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +ZNH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +ZNH ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +ZNH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +ZNH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +ZNH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +ZNH C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +ZNH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +ZNH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +ZNH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +ZNH CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +ZNH CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +ZNH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +ZNH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +ZNH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +ZNH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +ZNH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +ZNH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +ZNH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +ZNH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +ZNH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +ZNH CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 +ZNH CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 +ZNH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +ZNH CBC HBC1 SINGLE n 1.085 0.0150 0.943 0.0100 +ZNH CBC HBC2 SINGLE n 1.085 0.0150 0.943 0.0100 +ZNH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +ZNH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +ZNH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +ZNH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +ZNH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -278,150 +358,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZNH O2D CGD O1D 123.000 3.000 -ZNH O2D CGD CBD 118.500 3.000 -ZNH O1D CGD CBD 118.500 3.000 -ZNH CGD CBD HBD1 109.470 3.000 -ZNH CGD CBD HBD2 109.470 3.000 -ZNH CGD CBD CAD 109.470 3.000 -ZNH HBD1 CBD HBD2 107.900 3.000 -ZNH HBD1 CBD CAD 109.470 3.000 -ZNH HBD2 CBD CAD 109.470 3.000 -ZNH CBD CAD HAD1 109.470 3.000 -ZNH CBD CAD HAD2 109.470 3.000 -ZNH CBD CAD C3D 109.470 3.000 -ZNH HAD1 CAD HAD2 107.900 3.000 -ZNH HAD1 CAD C3D 109.470 3.000 -ZNH HAD2 CAD C3D 109.470 3.000 -ZNH CAD C3D C2D 126.000 3.000 -ZNH CAD C3D C4D 126.000 3.000 -ZNH C2D C3D C4D 108.000 3.000 -ZNH C3D C2D CMD 126.000 3.000 -ZNH C3D C2D C1D 108.000 3.000 -ZNH CMD C2D C1D 126.000 3.000 -ZNH C2D CMD HMD3 109.470 3.000 -ZNH C2D CMD HMD2 109.470 3.000 -ZNH C2D CMD HMD1 109.470 3.000 -ZNH HMD3 CMD HMD2 109.470 3.000 -ZNH HMD3 CMD HMD1 109.470 3.000 -ZNH HMD2 CMD HMD1 109.470 3.000 -ZNH C2D C1D CHD 117.000 3.000 -ZNH C2D C1D ND 108.000 3.000 -ZNH CHD C1D ND 108.000 3.000 -ZNH C1D CHD HHD 120.000 3.000 -ZNH C1D CHD C4C 120.000 3.000 -ZNH HHD CHD C4C 120.000 3.000 -ZNH C3D C4D CHA 117.000 3.000 -ZNH C3D C4D ND 108.000 3.000 -ZNH CHA C4D ND 108.000 3.000 -ZNH C4D CHA HHA 120.000 3.000 -ZNH C4D CHA C1A 120.000 3.000 -ZNH HHA CHA C1A 120.000 3.000 -ZNH C4D ND ZN 108.000 3.000 -ZNH C4D ND C1D 108.000 3.000 -ZNH ZN ND C1D 108.000 3.000 -ZNH ND ZN NB 180.000 3.000 -ZNH ND ZN NC 90.000 3.000 -ZNH ND ZN NA 90.000 3.000 -ZNH NB ZN NC 90.000 3.000 -ZNH NB ZN NA 90.000 3.000 -ZNH NC ZN NA 180.000 3.000 -ZNH ZN NB C4B 108.000 3.000 -ZNH ZN NB C1B 108.000 3.000 -ZNH C4B NB C1B 108.000 3.000 -ZNH NB C4B C3B 108.000 3.000 -ZNH NB C4B CHC 108.000 3.000 -ZNH C3B C4B CHC 117.000 3.000 -ZNH C4B C3B CAB 117.000 3.000 -ZNH C4B C3B C2B 108.000 3.000 -ZNH CAB C3B C2B 117.000 3.000 -ZNH C3B CAB HAB 120.000 3.000 -ZNH C3B CAB CBB 120.000 3.000 -ZNH HAB CAB CBB 120.000 3.000 -ZNH CAB CBB HBB2 120.000 3.000 -ZNH CAB CBB HBB1 120.000 3.000 -ZNH HBB2 CBB HBB1 120.000 3.000 -ZNH C3B C2B CMB 126.000 3.000 -ZNH C3B C2B C1B 108.000 3.000 -ZNH CMB C2B C1B 126.000 3.000 -ZNH C2B CMB HMB3 109.470 3.000 -ZNH C2B CMB HMB2 109.470 3.000 -ZNH C2B CMB HMB1 109.470 3.000 -ZNH HMB3 CMB HMB2 109.470 3.000 -ZNH HMB3 CMB HMB1 109.470 3.000 -ZNH HMB2 CMB HMB1 109.470 3.000 -ZNH C2B C1B CHB 117.000 3.000 -ZNH C2B C1B NB 108.000 3.000 -ZNH CHB C1B NB 108.000 3.000 -ZNH C1B CHB HHB 120.000 3.000 -ZNH C1B CHB C4A 120.000 3.000 -ZNH HHB CHB C4A 120.000 3.000 -ZNH ZN NC C4C 108.000 3.000 -ZNH ZN NC C1C 108.000 3.000 -ZNH C4C NC C1C 108.000 3.000 -ZNH NC C4C C3C 108.000 3.000 -ZNH NC C4C CHD 108.000 3.000 -ZNH C3C C4C CHD 117.000 3.000 -ZNH C4C C3C CAC 117.000 3.000 -ZNH C4C C3C C2C 108.000 3.000 -ZNH CAC C3C C2C 117.000 3.000 -ZNH C3C CAC HAC 120.000 3.000 -ZNH C3C CAC CBC 120.000 3.000 -ZNH HAC CAC CBC 120.000 3.000 -ZNH CAC CBC HBC2 120.000 3.000 -ZNH CAC CBC HBC1 120.000 3.000 -ZNH HBC2 CBC HBC1 120.000 3.000 -ZNH C3C C2C CMC 126.000 3.000 -ZNH C3C C2C C1C 108.000 3.000 -ZNH CMC C2C C1C 126.000 3.000 -ZNH C2C CMC HMC3 109.470 3.000 -ZNH C2C CMC HMC2 109.470 3.000 -ZNH C2C CMC HMC1 109.470 3.000 -ZNH HMC3 CMC HMC2 109.470 3.000 -ZNH HMC3 CMC HMC1 109.470 3.000 -ZNH HMC2 CMC HMC1 109.470 3.000 -ZNH C2C C1C CHC 117.000 3.000 -ZNH C2C C1C NC 108.000 3.000 -ZNH CHC C1C NC 108.000 3.000 -ZNH C1C CHC HHC 120.000 3.000 -ZNH C1C CHC C4B 120.000 3.000 -ZNH HHC CHC C4B 120.000 3.000 -ZNH ZN NA C4A 108.000 3.000 -ZNH ZN NA C1A 108.000 3.000 -ZNH C4A NA C1A 108.000 3.000 -ZNH NA C4A C3A 108.000 3.000 -ZNH NA C4A CHB 108.000 3.000 -ZNH C3A C4A CHB 117.000 3.000 -ZNH C4A C3A CMA 126.000 3.000 -ZNH C4A C3A C2A 108.000 3.000 -ZNH CMA C3A C2A 126.000 3.000 -ZNH C3A CMA HMA3 109.470 3.000 -ZNH C3A CMA HMA2 109.470 3.000 -ZNH C3A CMA HMA1 109.470 3.000 -ZNH HMA3 CMA HMA2 109.470 3.000 -ZNH HMA3 CMA HMA1 109.470 3.000 -ZNH HMA2 CMA HMA1 109.470 3.000 -ZNH C3A C2A C1A 108.000 3.000 -ZNH C3A C2A CAA 126.000 3.000 -ZNH C1A C2A CAA 126.000 3.000 -ZNH C2A C1A CHA 117.000 3.000 -ZNH C2A C1A NA 108.000 3.000 -ZNH CHA C1A NA 108.000 3.000 -ZNH C2A CAA HAA1 109.470 3.000 -ZNH C2A CAA HAA2 109.470 3.000 -ZNH C2A CAA CBA 109.470 3.000 -ZNH HAA1 CAA HAA2 107.900 3.000 -ZNH HAA1 CAA CBA 109.470 3.000 -ZNH HAA2 CAA CBA 109.470 3.000 -ZNH CAA CBA HBA1 109.470 3.000 -ZNH CAA CBA HBA2 109.470 3.000 -ZNH CAA CBA CGA 109.470 3.000 -ZNH HBA1 CBA HBA2 107.900 3.000 -ZNH HBA1 CBA CGA 109.470 3.000 -ZNH HBA2 CBA CGA 109.470 3.000 -ZNH CBA CGA O1A 118.500 3.000 -ZNH CBA CGA O2A 118.500 3.000 -ZNH O1A CGA O2A 123.000 3.000 +ZNH C1A CHA C4D 124.237 3.00 +ZNH C1A CHA HHA 117.882 3.00 +ZNH C4D CHA HHA 117.882 3.00 +ZNH C4A CHB C1B 124.237 3.00 +ZNH C4A CHB HHB 117.882 3.00 +ZNH C1B CHB HHB 117.882 3.00 +ZNH C4B CHC C1C 124.237 3.00 +ZNH C4B CHC HHC 117.882 3.00 +ZNH C1C CHC HHC 117.882 3.00 +ZNH C4C CHD C1D 124.237 3.00 +ZNH C4C CHD HHD 117.882 3.00 +ZNH C1D CHD HHD 117.882 3.00 +ZNH C1A NA C4A 105.249 3.00 +ZNH CHA C1A NA 122.751 3.00 +ZNH CHA C1A C2A 128.506 3.00 +ZNH NA C1A C2A 108.743 1.50 +ZNH C1A C2A C3A 108.632 3.00 +ZNH C1A C2A CAA 125.377 3.00 +ZNH C3A C2A CAA 125.990 1.50 +ZNH C2A C3A C4A 108.632 3.00 +ZNH C2A C3A CMA 124.744 3.00 +ZNH C4A C3A CMA 126.624 1.50 +ZNH CHB C4A NA 122.751 3.00 +ZNH CHB C4A C3A 128.506 3.00 +ZNH NA C4A C3A 108.743 1.50 +ZNH C3A CMA HMA1 109.572 1.50 +ZNH C3A CMA HMA2 109.572 1.50 +ZNH C3A CMA HMA3 109.572 1.50 +ZNH HMA1 CMA HMA2 109.322 1.87 +ZNH HMA1 CMA HMA3 109.322 1.87 +ZNH HMA2 CMA HMA3 109.322 1.87 +ZNH C2A CAA CBA 113.932 3.00 +ZNH C2A CAA HAA1 109.001 1.50 +ZNH C2A CAA HAA2 109.001 1.50 +ZNH CBA CAA HAA1 108.631 1.50 +ZNH CBA CAA HAA2 108.631 1.50 +ZNH HAA1 CAA HAA2 107.419 2.31 +ZNH CAA CBA CGA 114.716 3.00 +ZNH CAA CBA HBA1 108.790 1.50 +ZNH CAA CBA HBA2 108.790 1.50 +ZNH CGA CBA HBA1 108.586 1.50 +ZNH CGA CBA HBA2 108.586 1.50 +ZNH HBA1 CBA HBA2 107.505 1.50 +ZNH CBA CGA O1A 117.968 3.00 +ZNH CBA CGA O2A 117.968 3.00 +ZNH O1A CGA O2A 124.063 1.82 +ZNH C1B NB C4B 105.796 3.00 +ZNH CHB C1B NB 122.477 3.00 +ZNH CHB C1B C2B 128.232 3.00 +ZNH NB C1B C2B 109.291 1.50 +ZNH C1B C2B C3B 108.186 3.00 +ZNH C1B C2B CMB 126.778 1.50 +ZNH C3B C2B CMB 125.036 3.00 +ZNH C2B C3B C4B 107.432 3.00 +ZNH C2B C3B CAB 125.770 3.00 +ZNH C4B C3B CAB 126.798 3.00 +ZNH CHC C4B NB 121.757 3.00 +ZNH CHC C4B C3B 128.949 3.00 +ZNH NB C4B C3B 109.294 2.29 +ZNH C2B CMB HMB1 109.572 1.50 +ZNH C2B CMB HMB2 109.572 1.50 +ZNH C2B CMB HMB3 109.572 1.50 +ZNH HMB1 CMB HMB2 109.322 1.87 +ZNH HMB1 CMB HMB3 109.322 1.87 +ZNH HMB2 CMB HMB3 109.322 1.87 +ZNH C3B CAB CBB 127.109 3.00 +ZNH C3B CAB HAB 116.019 1.61 +ZNH CBB CAB HAB 116.872 2.59 +ZNH CAB CBB HBB1 119.970 1.50 +ZNH CAB CBB HBB2 119.970 1.50 +ZNH HBB1 CBB HBB2 120.061 1.50 +ZNH C1C NC C4C 105.796 3.00 +ZNH CHC C1C NC 122.477 3.00 +ZNH CHC C1C C2C 128.232 3.00 +ZNH NC C1C C2C 109.291 1.50 +ZNH C1C C2C C3C 108.186 3.00 +ZNH C1C C2C CMC 126.778 1.50 +ZNH C3C C2C CMC 125.036 3.00 +ZNH C2C C3C C4C 107.432 3.00 +ZNH C2C C3C CAC 125.770 3.00 +ZNH C4C C3C CAC 126.798 3.00 +ZNH CHD C4C NC 121.757 3.00 +ZNH CHD C4C C3C 128.949 3.00 +ZNH NC C4C C3C 109.294 2.29 +ZNH C2C CMC HMC1 109.572 1.50 +ZNH C2C CMC HMC2 109.572 1.50 +ZNH C2C CMC HMC3 109.572 1.50 +ZNH HMC1 CMC HMC2 109.322 1.87 +ZNH HMC1 CMC HMC3 109.322 1.87 +ZNH HMC2 CMC HMC3 109.322 1.87 +ZNH C3C CAC CBC 127.109 3.00 +ZNH C3C CAC HAC 116.019 1.61 +ZNH CBC CAC HAC 116.872 2.59 +ZNH CAC CBC HBC1 119.970 1.50 +ZNH CAC CBC HBC2 119.970 1.50 +ZNH HBC1 CBC HBC2 120.061 1.50 +ZNH C1D ND C4D 105.249 3.00 +ZNH CHD C1D ND 122.751 3.00 +ZNH CHD C1D C2D 128.506 3.00 +ZNH ND C1D C2D 108.743 1.50 +ZNH C1D C2D C3D 108.632 3.00 +ZNH C1D C2D CMD 126.624 1.50 +ZNH C3D C2D CMD 124.744 3.00 +ZNH C2D C3D C4D 108.632 3.00 +ZNH C2D C3D CAD 125.990 1.50 +ZNH C4D C3D CAD 125.377 3.00 +ZNH CHA C4D ND 122.751 3.00 +ZNH CHA C4D C3D 128.506 3.00 +ZNH ND C4D C3D 108.743 1.50 +ZNH C2D CMD HMD1 109.572 1.50 +ZNH C2D CMD HMD2 109.572 1.50 +ZNH C2D CMD HMD3 109.572 1.50 +ZNH HMD1 CMD HMD2 109.322 1.87 +ZNH HMD1 CMD HMD3 109.322 1.87 +ZNH HMD2 CMD HMD3 109.322 1.87 +ZNH C3D CAD CBD 113.932 3.00 +ZNH C3D CAD HAD1 109.001 1.50 +ZNH C3D CAD HAD2 109.001 1.50 +ZNH CBD CAD HAD1 108.631 1.50 +ZNH CBD CAD HAD2 108.631 1.50 +ZNH HAD1 CAD HAD2 107.419 2.31 +ZNH CAD CBD CGD 114.716 3.00 +ZNH CAD CBD HBD1 108.790 1.50 +ZNH CAD CBD HBD2 108.790 1.50 +ZNH CGD CBD HBD1 108.586 1.50 +ZNH CGD CBD HBD2 108.586 1.50 +ZNH HBD1 CBD HBD2 107.505 1.50 +ZNH CBD CGD O1D 117.968 3.00 +ZNH CBD CGD O2D 117.968 3.00 +ZNH O1D CGD O2D 124.063 1.82 +ZNH NA ZN NB 90.0 5.0 +ZNH NA ZN NC 180.0 5.0 +ZNH NA ZN ND 90.0 5.0 +ZNH NB ZN NC 90.0 5.0 +ZNH NB ZN ND 180.0 5.0 +ZNH NC ZN ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,151 +505,194 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZNH var_1 O2D CGD CBD CAD 175.965 20.000 3 -ZNH var_2 CGD CBD CAD C3D -169.676 20.000 3 -ZNH var_3 CBD CAD C3D C4D -85.325 20.000 2 -ZNH CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -ZNH var_4 C3D C2D CMD HMD1 -0.109 20.000 1 -ZNH CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -ZNH var_5 C2D C1D CHD C4C 180.000 20.000 1 -ZNH var_6 C1D CHD C4C NC 0.000 20.000 1 -ZNH CONST_3 CAD C3D C4D ND 180.000 0.000 0 -ZNH var_7 C3D C4D CHA C1A 180.000 20.000 1 -ZNH var_8 C4D CHA C1A C2A 180.000 20.000 1 -ZNH CONST_4 C3D C4D ND ZN 180.000 0.000 0 -ZNH CONST_5 C4D ND C1D C2D 0.000 0.000 0 -ZNH var_9 C1D ND ZN NC 0.000 20.000 1 -ZNH var_10 C4B NB ZN NC 0.000 20.000 1 -ZNH CONST_6 ZN NB C1B C2B 180.000 0.000 0 -ZNH CONST_7 ZN NB C4B C3B 180.000 0.000 0 -ZNH CONST_8 NB C4B C3B C2B 0.000 0.000 0 -ZNH var_11 C4B C3B CAB CBB -111.859 20.000 1 -ZNH CONST_9 C3B CAB CBB HBB1 -0.007 0.000 0 -ZNH CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -ZNH var_12 C3B C2B CMB HMB1 -5.571 20.000 1 -ZNH CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -ZNH var_13 C2B C1B CHB C4A 180.000 20.000 1 -ZNH var_14 C1B CHB C4A NA 0.000 20.000 1 -ZNH var_15 C4C NC ZN ND 0.000 20.000 1 -ZNH CONST_12 ZN NC C1C C2C 180.000 0.000 0 -ZNH CONST_13 ZN NC C4C C3C 180.000 0.000 0 -ZNH CONST_14 NC C4C C3C C2C 0.000 0.000 0 -ZNH var_16 C4C C3C CAC CBC -128.975 20.000 1 -ZNH CONST_15 C3C CAC CBC HBC1 -0.040 0.000 0 -ZNH CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -ZNH var_17 C3C C2C CMC HMC1 0.662 20.000 1 -ZNH CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -ZNH var_18 C2C C1C CHC C4B 180.000 20.000 1 -ZNH var_19 C1C CHC C4B NB 0.000 20.000 1 -ZNH var_20 C1A NA ZN ND 0.000 20.000 1 -ZNH CONST_18 ZN NA C1A C2A 180.000 0.000 0 -ZNH CONST_19 ZN NA C4A C3A 180.000 0.000 0 -ZNH CONST_20 NA C4A C3A C2A 0.000 0.000 0 -ZNH var_21 C4A C3A CMA HMA1 -0.426 20.000 1 -ZNH CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -ZNH CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -ZNH var_22 C3A C2A CAA CBA 90.762 20.000 2 -ZNH var_23 C2A CAA CBA CGA -174.916 20.000 3 -ZNH var_24 CAA CBA CGA O2A -4.169 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ZNH chir_01 ZN ND NB NC cross2 +ZNH sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 +ZNH sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 +ZNH sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 +ZNH sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 +ZNH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ZNH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +ZNH const_15 C2B C1B NB C4B 0.000 0.0 1 +ZNH const_91 C3B C4B NB C1B 0.000 0.0 1 +ZNH const_17 NB C1B C2B C3B 0.000 0.0 1 +ZNH const_20 CHB C1B C2B CMB 0.000 0.0 1 +ZNH const_21 C1B C2B C3B C4B 0.000 0.0 1 +ZNH const_24 CMB C2B C3B CAB 0.000 0.0 1 +ZNH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 +ZNH const_25 C2B C3B C4B NB 0.000 0.0 1 +ZNH const_28 CAB C3B C4B CHC 0.000 0.0 1 +ZNH sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 +ZNH sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 +ZNH sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 +ZNH sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 +ZNH sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 +ZNH sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 +ZNH sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 +ZNH sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 +ZNH const_29 C2C C1C NC C4C 0.000 0.0 1 +ZNH const_101 C3C C4C NC C1C 0.000 0.0 1 +ZNH const_31 NC C1C C2C C3C 0.000 0.0 1 +ZNH const_34 CHC C1C C2C CMC 0.000 0.0 1 +ZNH const_35 C1C C2C C3C C4C 0.000 0.0 1 +ZNH const_38 CMC C2C C3C CAC 0.000 0.0 1 +ZNH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 +ZNH const_39 C2C C3C C4C NC 0.000 0.0 1 +ZNH const_42 CAC C3C C4C CHD 0.000 0.0 1 +ZNH sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 +ZNH sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 +ZNH sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 +ZNH sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 +ZNH sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 +ZNH sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 +ZNH sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 +ZNH sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 +ZNH const_43 C2D C1D ND C4D 0.000 0.0 1 +ZNH const_111 C3D C4D ND C1D 0.000 0.0 1 +ZNH const_45 ND C1D C2D C3D 0.000 0.0 1 +ZNH const_48 CHD C1D C2D CMD 0.000 0.0 1 +ZNH const_49 C1D C2D C3D C4D 0.000 0.0 1 +ZNH const_52 CMD C2D C3D CAD 0.000 0.0 1 +ZNH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 +ZNH const_53 C2D C3D C4D ND 0.000 0.0 1 +ZNH const_56 CAD C3D C4D CHA 0.000 0.0 1 +ZNH sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 +ZNH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 +ZNH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +ZNH sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 +ZNH sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 +ZNH sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 +ZNH sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 +ZNH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 +ZNH const_89 C3A C4A NA C1A 0.000 0.0 1 +ZNH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 +ZNH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 +ZNH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +ZNH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 +ZNH const_10 CAA C2A C3A CMA 0.000 0.0 1 +ZNH const_11 C2A C3A C4A NA 0.000 0.0 1 +ZNH const_14 CMA C3A C4A CHB 0.000 0.0 1 +ZNH sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ZNH plan-1 CHA 0.020 -ZNH plan-1 C1A 0.020 -ZNH plan-1 C4D 0.020 -ZNH plan-1 HHA 0.020 -ZNH plan-2 CHB 0.020 -ZNH plan-2 C4A 0.020 -ZNH plan-2 C1B 0.020 -ZNH plan-2 HHB 0.020 -ZNH plan-3 CHC 0.020 -ZNH plan-3 C4B 0.020 -ZNH plan-3 C1C 0.020 -ZNH plan-3 HHC 0.020 -ZNH plan-4 CHD 0.020 -ZNH plan-4 C4C 0.020 -ZNH plan-4 C1D 0.020 -ZNH plan-4 HHD 0.020 -ZNH plan-5 NA 0.020 -ZNH plan-5 ZN 0.020 -ZNH plan-5 C1A 0.020 -ZNH plan-5 C4A 0.020 -ZNH plan-5 C2A 0.020 -ZNH plan-5 C3A 0.020 -ZNH plan-5 CHA 0.020 -ZNH plan-5 CAA 0.020 -ZNH plan-5 CMA 0.020 -ZNH plan-5 CHB 0.020 -ZNH plan-5 HHA 0.020 -ZNH plan-5 HHB 0.020 -ZNH plan-6 CGA 0.020 -ZNH plan-6 CBA 0.020 -ZNH plan-6 O1A 0.020 -ZNH plan-6 O2A 0.020 -ZNH plan-7 NB 0.020 -ZNH plan-7 ZN 0.020 -ZNH plan-7 C1B 0.020 -ZNH plan-7 C4B 0.020 -ZNH plan-7 C2B 0.020 -ZNH plan-7 C3B 0.020 -ZNH plan-7 CHB 0.020 -ZNH plan-7 CMB 0.020 -ZNH plan-7 CAB 0.020 -ZNH plan-7 CHC 0.020 -ZNH plan-7 HHB 0.020 -ZNH plan-7 HAB 0.020 -ZNH plan-7 HHC 0.020 -ZNH plan-8 CAB 0.020 -ZNH plan-8 C3B 0.020 -ZNH plan-8 CBB 0.020 -ZNH plan-8 HAB 0.020 -ZNH plan-8 HBB1 0.020 -ZNH plan-8 HBB2 0.020 -ZNH plan-9 NC 0.020 -ZNH plan-9 ZN 0.020 -ZNH plan-9 C1C 0.020 -ZNH plan-9 C4C 0.020 -ZNH plan-9 C2C 0.020 -ZNH plan-9 C3C 0.020 -ZNH plan-9 CHC 0.020 -ZNH plan-9 CMC 0.020 -ZNH plan-9 CAC 0.020 -ZNH plan-9 CHD 0.020 -ZNH plan-9 HHC 0.020 -ZNH plan-9 HAC 0.020 -ZNH plan-9 HHD 0.020 -ZNH plan-10 CAC 0.020 -ZNH plan-10 C3C 0.020 -ZNH plan-10 CBC 0.020 -ZNH plan-10 HAC 0.020 -ZNH plan-10 HBC1 0.020 -ZNH plan-10 HBC2 0.020 -ZNH plan-11 ND 0.020 -ZNH plan-11 ZN 0.020 -ZNH plan-11 C1D 0.020 -ZNH plan-11 C4D 0.020 -ZNH plan-11 C2D 0.020 -ZNH plan-11 C3D 0.020 -ZNH plan-11 CHD 0.020 -ZNH plan-11 CMD 0.020 -ZNH plan-11 CAD 0.020 -ZNH plan-11 CHA 0.020 -ZNH plan-11 HHD 0.020 -ZNH plan-11 HHA 0.020 -ZNH plan-12 CGD 0.020 -ZNH plan-12 CBD 0.020 -ZNH plan-12 O1D 0.020 -ZNH plan-12 O2D 0.020 +ZNH plan-1 C1B 0.020 +ZNH plan-1 C2B 0.020 +ZNH plan-1 C3B 0.020 +ZNH plan-1 C4B 0.020 +ZNH plan-1 CAB 0.020 +ZNH plan-1 CHB 0.020 +ZNH plan-1 CHC 0.020 +ZNH plan-1 CMB 0.020 +ZNH plan-1 NB 0.020 +ZNH plan-2 C1C 0.020 +ZNH plan-2 C2C 0.020 +ZNH plan-2 C3C 0.020 +ZNH plan-2 C4C 0.020 +ZNH plan-2 CAC 0.020 +ZNH plan-2 CHC 0.020 +ZNH plan-2 CHD 0.020 +ZNH plan-2 CMC 0.020 +ZNH plan-2 NC 0.020 +ZNH plan-3 C1D 0.020 +ZNH plan-3 C2D 0.020 +ZNH plan-3 C3D 0.020 +ZNH plan-3 C4D 0.020 +ZNH plan-3 CAD 0.020 +ZNH plan-3 CHA 0.020 +ZNH plan-3 CHD 0.020 +ZNH plan-3 CMD 0.020 +ZNH plan-3 ND 0.020 +ZNH plan-4 C1A 0.020 +ZNH plan-4 C2A 0.020 +ZNH plan-4 C3A 0.020 +ZNH plan-4 C4A 0.020 +ZNH plan-4 CAA 0.020 +ZNH plan-4 CHA 0.020 +ZNH plan-4 CHB 0.020 +ZNH plan-4 CMA 0.020 +ZNH plan-4 NA 0.020 +ZNH plan-5 C1A 0.020 +ZNH plan-5 C4D 0.020 +ZNH plan-5 CHA 0.020 +ZNH plan-5 HHA 0.020 +ZNH plan-6 C1B 0.020 +ZNH plan-6 C4A 0.020 +ZNH plan-6 CHB 0.020 +ZNH plan-6 HHB 0.020 +ZNH plan-7 C1C 0.020 +ZNH plan-7 C4B 0.020 +ZNH plan-7 CHC 0.020 +ZNH plan-7 HHC 0.020 +ZNH plan-8 C1D 0.020 +ZNH plan-8 C4C 0.020 +ZNH plan-8 CHD 0.020 +ZNH plan-8 HHD 0.020 +ZNH plan-9 CBA 0.020 +ZNH plan-9 CGA 0.020 +ZNH plan-9 O1A 0.020 +ZNH plan-9 O2A 0.020 +ZNH plan-10 C3B 0.020 +ZNH plan-10 CAB 0.020 +ZNH plan-10 CBB 0.020 +ZNH plan-10 HAB 0.020 +ZNH plan-11 CAB 0.020 +ZNH plan-11 CBB 0.020 +ZNH plan-11 HBB1 0.020 +ZNH plan-11 HBB2 0.020 +ZNH plan-12 C3C 0.020 +ZNH plan-12 CAC 0.020 +ZNH plan-12 CBC 0.020 +ZNH plan-12 HAC 0.020 +ZNH plan-13 CAC 0.020 +ZNH plan-13 CBC 0.020 +ZNH plan-13 HBC1 0.020 +ZNH plan-13 HBC2 0.020 +ZNH plan-14 CBD 0.020 +ZNH plan-14 CGD 0.020 +ZNH plan-14 O1D 0.020 +ZNH plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZNH ring-1 NB YES +ZNH ring-1 C1B YES +ZNH ring-1 C2B YES +ZNH ring-1 C3B YES +ZNH ring-1 C4B YES +ZNH ring-2 NC YES +ZNH ring-2 C1C YES +ZNH ring-2 C2C YES +ZNH ring-2 C3C YES +ZNH ring-2 C4C YES +ZNH ring-3 ND YES +ZNH ring-3 C1D YES +ZNH ring-3 C2D YES +ZNH ring-3 C3D YES +ZNH ring-3 C4D YES +ZNH ring-4 NA YES +ZNH ring-4 C1A YES +ZNH ring-4 C2A YES +ZNH ring-4 C3A YES +ZNH ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZNH acedrg 290 "dictionary generator" +ZNH acedrg_database 12 "data source" +ZNH rdkit 2019.09.1 "Chemoinformatics tool" +ZNH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZNH servalcat 0.4.62 'optimization tool' diff --git a/z/ZQ2.cif b/z/ZQ2.cif new file mode 100644 index 0000000000..b2018b2dc0 --- /dev/null +++ b/z/ZQ2.cif @@ -0,0 +1,335 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZQ2 ZQ2 "[Ru2(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)" NON-POLYMER 35 19 . + +data_comp_ZQ2 + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZQ2 RU1 RU1 RU RU 2.00 -23.335 -3.895 7.772 +ZQ2 RU2 RU2 RU RU 2.00 -24.668 -2.676 6.911 +ZQ2 C11 C11 C CR16 0 -29.861 -1.779 8.386 +ZQ2 C12 C12 C CR16 0 -29.832 -3.151 8.490 +ZQ2 C13 C13 C CR16 0 -28.693 -3.856 8.149 +ZQ2 O6 O6 O OC -1 -23.086 -1.358 6.338 +ZQ2 O5 O5 O OC -1 -22.174 -2.276 8.216 +ZQ2 N1 N1 N N -1 -24.665 -5.552 7.624 +ZQ2 N2 N2 N N -1 -26.391 -3.856 7.355 +ZQ2 C2 C2 C CR6 0 -24.204 -6.751 8.165 +ZQ2 C3 C3 C CR16 0 -25.069 -7.758 8.619 +ZQ2 C4 C4 C CR16 0 -24.559 -8.929 9.147 +ZQ2 C7 C7 C CR16 0 -22.828 -6.970 8.243 +ZQ2 C18 C18 C CH1 0 -21.873 -1.553 7.042 +ZQ2 C1 C1 C CH2 0 -25.546 -4.584 8.320 +ZQ2 C6 C6 C CR16 0 -22.339 -8.151 8.771 +ZQ2 C5 C5 C CR16 0 -23.200 -9.126 9.221 +ZQ2 C8 C8 C CR6 0 -27.552 -3.178 7.704 +ZQ2 C10 C10 C CR16 0 -28.748 -1.101 7.944 +ZQ2 C9 C9 C CR16 0 -27.597 -1.787 7.602 +ZQ2 C19 C19 C CH3 0 -20.853 -2.220 6.230 +ZQ2 H1 H1 H H 0 -30.642 -1.303 8.618 +ZQ2 H2 H2 H H 0 -30.595 -3.616 8.792 +ZQ2 H3 H3 H H 0 -28.678 -4.795 8.225 +ZQ2 H4 H4 H H 0 -26.001 -7.628 8.575 +ZQ2 H5 H5 H H 0 -25.149 -9.597 9.455 +ZQ2 H6 H6 H H 0 -22.232 -6.307 7.939 +ZQ2 H7 H7 H H 0 -21.528 -0.682 7.302 +ZQ2 H8 H8 H H 0 -26.118 -5.062 8.956 +ZQ2 H16 H16 H H 0 -25.006 -3.946 8.831 +ZQ2 H9 H9 H H 0 -21.407 -8.287 8.823 +ZQ2 H10 H10 H H 0 -22.858 -9.930 9.580 +ZQ2 H11 H11 H H 0 -28.767 -0.160 7.874 +ZQ2 H12 H12 H H 0 -26.839 -1.316 7.300 +ZQ2 H13 H13 H H 0 -20.634 -1.662 5.466 +ZQ2 H14 H14 H H 0 -21.196 -3.074 5.921 +ZQ2 H15 H15 H H 0 -20.057 -2.364 6.767 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZQ2 C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZQ2 C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZQ2 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZQ2 O6 O(CCHO) +ZQ2 O5 O(CCHO) +ZQ2 N1 N(C[6a]C[6a]2)(CHHN) +ZQ2 N2 N(C[6a]C[6a]2)(CHHN) +ZQ2 C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZQ2 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZQ2 C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZQ2 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZQ2 C18 C(CH3)(H)(O)2 +ZQ2 C1 C(NC[6a])2(H)2 +ZQ2 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZQ2 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZQ2 C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZQ2 C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZQ2 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZQ2 C19 C(CHOO)(H)3 +ZQ2 H1 H(C[6a]C[6a]2) +ZQ2 H2 H(C[6a]C[6a]2) +ZQ2 H3 H(C[6a]C[6a]2) +ZQ2 H4 H(C[6a]C[6a]2) +ZQ2 H5 H(C[6a]C[6a]2) +ZQ2 H6 H(C[6a]C[6a]2) +ZQ2 H7 H(CCOO) +ZQ2 H8 H(CHNN) +ZQ2 H16 H(CHNN) +ZQ2 H9 H(C[6a]C[6a]2) +ZQ2 H10 H(C[6a]C[6a]2) +ZQ2 H11 H(C[6a]C[6a]2) +ZQ2 H12 H(C[6a]C[6a]2) +ZQ2 H13 H(CCHH) +ZQ2 H14 H(CCHH) +ZQ2 H15 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZQ2 O6 RU2 SING n 2.09 0.1 2.09 0.1 +ZQ2 O5 RU1 SING n 2.09 0.1 2.09 0.1 +ZQ2 RU2 RU1 SING n 2.0 0.01 2.0 0.01 +ZQ2 RU2 RU1 SING n 2.0 0.01 2.0 0.01 +ZQ2 RU2 N2 SING n 2.09 0.09 2.09 0.09 +ZQ2 RU1 N1 SING n 2.09 0.09 2.09 0.09 +ZQ2 C18 C19 SINGLE n 1.467 0.0200 1.467 0.0200 +ZQ2 C10 C9 SINGLE y 1.383 0.0107 1.383 0.0107 +ZQ2 C11 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZQ2 O6 C18 SINGLE n 1.416 0.0200 1.416 0.0200 +ZQ2 O5 C18 SINGLE n 1.416 0.0200 1.416 0.0200 +ZQ2 C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZQ2 C6 C5 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZQ2 C4 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +ZQ2 C7 C6 SINGLE y 1.383 0.0107 1.383 0.0107 +ZQ2 C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 +ZQ2 C3 C4 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZQ2 C2 C7 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZQ2 N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZQ2 C13 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +ZQ2 C2 C3 SINGLE y 1.396 0.0192 1.396 0.0192 +ZQ2 N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +ZQ2 N1 C2 SINGLE n 1.383 0.0200 1.383 0.0200 +ZQ2 N1 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +ZQ2 C12 C13 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZQ2 C11 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +ZQ2 C12 H2 SINGLE n 1.085 0.0150 0.943 0.0195 +ZQ2 C13 H3 SINGLE n 1.085 0.0150 0.942 0.0189 +ZQ2 C3 H4 SINGLE n 1.085 0.0150 0.942 0.0189 +ZQ2 C4 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +ZQ2 C7 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZQ2 C18 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +ZQ2 C1 H8 SINGLE n 1.092 0.0100 0.981 0.0173 +ZQ2 C1 H16 SINGLE n 1.092 0.0100 0.981 0.0173 +ZQ2 C6 H9 SINGLE n 1.085 0.0150 0.943 0.0195 +ZQ2 C5 H10 SINGLE n 1.085 0.0150 0.944 0.0170 +ZQ2 C10 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +ZQ2 C9 H12 SINGLE n 1.085 0.0150 0.942 0.0189 +ZQ2 C19 H13 SINGLE n 1.092 0.0100 0.971 0.0142 +ZQ2 C19 H14 SINGLE n 1.092 0.0100 0.971 0.0142 +ZQ2 C19 H15 SINGLE n 1.092 0.0100 0.971 0.0142 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZQ2 RU2 O6 C18 109.47 5.0 +ZQ2 RU1 O5 C18 109.47 5.0 +ZQ2 C10 C11 C12 119.822 1.50 +ZQ2 C10 C11 H1 120.089 1.50 +ZQ2 C12 C11 H1 120.089 1.50 +ZQ2 C11 C12 C13 120.425 1.50 +ZQ2 C11 C12 H2 119.939 1.50 +ZQ2 C13 C12 H2 119.636 1.50 +ZQ2 C8 C13 C12 120.173 1.50 +ZQ2 C8 C13 H3 119.759 1.50 +ZQ2 C12 C13 H3 120.071 1.50 +ZQ2 C2 N1 C1 121.881 3.00 +ZQ2 C8 N2 C1 121.881 3.00 +ZQ2 C7 C2 C3 118.975 1.62 +ZQ2 C7 C2 N1 120.513 3.00 +ZQ2 C3 C2 N1 120.513 3.00 +ZQ2 C4 C3 C2 120.173 1.50 +ZQ2 C4 C3 H4 120.071 1.50 +ZQ2 C2 C3 H4 119.759 1.50 +ZQ2 C5 C4 C3 120.425 1.50 +ZQ2 C5 C4 H5 119.939 1.50 +ZQ2 C3 C4 H5 119.636 1.50 +ZQ2 C6 C7 C2 120.173 1.50 +ZQ2 C6 C7 H6 120.071 1.50 +ZQ2 C2 C7 H6 119.759 1.50 +ZQ2 C19 C18 O6 113.213 3.00 +ZQ2 C19 C18 O5 113.213 3.00 +ZQ2 C19 C18 H7 109.125 3.00 +ZQ2 O6 C18 O5 107.236 3.00 +ZQ2 O6 C18 H7 109.287 3.00 +ZQ2 O5 C18 H7 109.287 3.00 +ZQ2 N2 C1 N1 111.808 3.00 +ZQ2 N2 C1 H8 109.454 1.50 +ZQ2 N2 C1 H16 109.454 1.50 +ZQ2 N1 C1 H8 109.454 1.50 +ZQ2 N1 C1 H16 109.454 1.50 +ZQ2 H8 C1 H16 108.281 2.24 +ZQ2 C5 C6 C7 120.425 1.50 +ZQ2 C5 C6 H9 119.939 1.50 +ZQ2 C7 C6 H9 119.636 1.50 +ZQ2 C6 C5 C4 119.822 1.50 +ZQ2 C6 C5 H10 120.089 1.50 +ZQ2 C4 C5 H10 120.089 1.50 +ZQ2 C9 C8 N2 120.513 3.00 +ZQ2 C9 C8 C13 118.975 1.62 +ZQ2 N2 C8 C13 120.513 3.00 +ZQ2 C9 C10 C11 120.425 1.50 +ZQ2 C9 C10 H11 119.636 1.50 +ZQ2 C11 C10 H11 119.939 1.50 +ZQ2 C10 C9 C8 120.173 1.50 +ZQ2 C10 C9 H12 120.071 1.50 +ZQ2 C8 C9 H12 119.759 1.50 +ZQ2 C18 C19 H13 109.125 3.00 +ZQ2 C18 C19 H14 109.125 3.00 +ZQ2 C18 C19 H15 109.125 3.00 +ZQ2 H13 C19 H14 109.512 1.50 +ZQ2 H13 C19 H15 109.512 1.50 +ZQ2 H14 C19 H15 109.512 1.50 +ZQ2 O5 RU1 N1 180.0 5.0 +ZQ2 N2 RU2 O6 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZQ2 const_41 C10 C11 C12 C13 0.000 0.0 1 +ZQ2 const_44 H1 C11 C12 H2 0.000 0.0 1 +ZQ2 const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +ZQ2 const_sp2_sp2_4 H11 C10 C11 H1 0.000 0.0 1 +ZQ2 const_25 C5 C6 C7 C2 0.000 0.0 1 +ZQ2 const_28 H9 C6 C7 H6 0.000 0.0 1 +ZQ2 sp3_sp3_4 O6 C18 C19 H13 60.000 10.0 3 +ZQ2 const_29 C4 C5 C6 C7 0.000 0.0 1 +ZQ2 const_32 H10 C5 C6 H9 0.000 0.0 1 +ZQ2 const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 +ZQ2 const_12 N2 C8 C9 H12 0.000 0.0 1 +ZQ2 const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +ZQ2 const_sp2_sp2_8 H11 C10 C9 H12 0.000 0.0 1 +ZQ2 const_17 C11 C12 C13 C8 0.000 0.0 1 +ZQ2 const_20 H2 C12 C13 H3 0.000 0.0 1 +ZQ2 const_13 C12 C13 C8 C9 0.000 0.0 1 +ZQ2 const_16 H3 C13 C8 N2 0.000 0.0 1 +ZQ2 sp2_sp3_5 C2 N1 C1 N2 120.000 20.0 6 +ZQ2 sp2_sp2_51 C7 C2 N1 C1 180.000 5.0 2 +ZQ2 sp2_sp3_2 C8 N2 C1 N1 120.000 20.0 6 +ZQ2 sp2_sp2_45 C9 C8 N2 C1 180.000 5.0 2 +ZQ2 const_21 C3 C2 C7 C6 0.000 0.0 1 +ZQ2 const_24 N1 C2 C7 H6 0.000 0.0 1 +ZQ2 const_47 C7 C2 C3 C4 0.000 0.0 1 +ZQ2 const_50 N1 C2 C3 H4 0.000 0.0 1 +ZQ2 const_37 C2 C3 C4 C5 0.000 0.0 1 +ZQ2 const_40 H4 C3 C4 H5 0.000 0.0 1 +ZQ2 const_33 C3 C4 C5 C6 0.000 0.0 1 +ZQ2 const_36 H5 C4 C5 H10 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ZQ2 chir_1 C18 O6 O5 C19 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZQ2 plan-1 C10 0.020 +ZQ2 plan-1 C11 0.020 +ZQ2 plan-1 C12 0.020 +ZQ2 plan-1 C13 0.020 +ZQ2 plan-1 C8 0.020 +ZQ2 plan-1 C9 0.020 +ZQ2 plan-1 H1 0.020 +ZQ2 plan-1 H11 0.020 +ZQ2 plan-1 H12 0.020 +ZQ2 plan-1 H2 0.020 +ZQ2 plan-1 H3 0.020 +ZQ2 plan-1 N2 0.020 +ZQ2 plan-2 C2 0.020 +ZQ2 plan-2 C3 0.020 +ZQ2 plan-2 C4 0.020 +ZQ2 plan-2 C5 0.020 +ZQ2 plan-2 C6 0.020 +ZQ2 plan-2 C7 0.020 +ZQ2 plan-2 H10 0.020 +ZQ2 plan-2 H4 0.020 +ZQ2 plan-2 H5 0.020 +ZQ2 plan-2 H6 0.020 +ZQ2 plan-2 H9 0.020 +ZQ2 plan-2 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZQ2 ring-1 C11 YES +ZQ2 ring-1 C12 YES +ZQ2 ring-1 C13 YES +ZQ2 ring-1 C8 YES +ZQ2 ring-1 C10 YES +ZQ2 ring-1 C9 YES +ZQ2 ring-2 C2 YES +ZQ2 ring-2 C3 YES +ZQ2 ring-2 C4 YES +ZQ2 ring-2 C7 YES +ZQ2 ring-2 C6 YES +ZQ2 ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZQ2 acedrg 290 "dictionary generator" +ZQ2 acedrg_database 12 "data source" +ZQ2 rdkit 2019.09.1 "Chemoinformatics tool" +ZQ2 servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZQ2 servalcat 0.4.62 'optimization tool' diff --git a/z/ZWH.cif b/z/ZWH.cif new file mode 100644 index 0000000000..64c83ef51b --- /dev/null +++ b/z/ZWH.cif @@ -0,0 +1,485 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZWH ZWH "[Ru2Cl(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]" NON-POLYMER 61 35 . + +data_comp_ZWH + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZWH RU1 RU1 RU RU 4.00 -23.400 2.705 -26.028 +ZWH RU2 RU2 RU RU 4.00 -24.502 3.364 -27.749 +ZWH C11 C11 C CR16 0 -22.617 2.318 -32.390 +ZWH C21 C21 C CH2 0 -27.231 3.642 -22.792 +ZWH O21 O21 O OC -1 -29.217 4.158 -24.004 +ZWH C31 C31 C CH2 0 -26.207 2.913 -23.663 +ZWH O31 O31 O OC -1 -25.199 5.204 -27.687 +ZWH C41 C41 C CH1 0 -25.191 3.782 -24.421 +ZWH O41 O41 O OC -1 -23.247 4.825 -26.526 +ZWH C12 C12 C CR16 0 -22.555 1.148 -31.666 +ZWH C22 C22 C CH2 0 -22.836 7.589 -25.847 +ZWH O22 O22 O OC -1 -21.132 8.690 -27.093 +ZWH C32 C32 C CH2 0 -23.994 7.134 -26.742 +ZWH C42 C42 C CH1 0 -23.906 5.751 -27.393 +ZWH C13 C13 C CR16 0 -22.664 1.168 -30.286 +ZWH C14 C14 C CH1 0 -25.734 1.206 -27.831 +ZWH C15 C15 C CH3 0 -26.174 -0.145 -28.191 +ZWH C16 C16 C C 0 -28.168 4.610 -23.499 +ZWH O11 O11 O O 0 -27.848 5.817 -23.540 +ZWH O3 O3 O OC -1 -25.488 3.648 -25.810 +ZWH O4 O4 O OC -1 -23.835 3.400 -24.220 +ZWH C17 C17 C C 0 -21.455 7.651 -26.480 +ZWH O12 O12 O O 0 -20.701 6.662 -26.356 +ZWH O1 O1 O OC -1 -24.503 1.127 -27.121 +ZWH O2 O2 O OC -1 -25.502 2.104 -28.919 +ZWH N1 N1 N N -1 -22.151 1.644 -25.940 +ZWH N2 N2 N N -1 -22.957 2.442 -28.201 +ZWH C2 C2 C CR6 0 -21.081 1.582 -25.037 +ZWH C3 C3 C CR16 0 -20.755 2.683 -24.231 +ZWH C4 C4 C CR16 0 -19.686 2.621 -23.358 +ZWH C7 C7 C CR16 0 -20.280 0.437 -24.949 +ZWH C1 C1 C CH2 0 -21.807 2.193 -27.291 +ZWH C6 C6 C CR16 0 -19.212 0.398 -24.070 +ZWH C5 C5 C CR16 0 -18.917 1.485 -23.277 +ZWH C8 C8 C CR6 0 -22.827 2.385 -29.604 +ZWH C10 C10 C CR16 0 -22.787 3.516 -31.739 +ZWH C9 C9 C CR16 0 -22.897 3.559 -30.361 +ZWH H1 H1 H H 0 -22.542 2.297 -33.330 +ZWH H2 H2 H H 0 -26.751 4.137 -22.095 +ZWH H3 H3 H H 0 -27.781 2.970 -22.335 +ZWH H5 H5 H H 0 -25.708 2.288 -23.091 +ZWH H6 H6 H H 0 -26.700 2.367 -24.319 +ZWH H7 H7 H H 0 -25.293 4.717 -24.166 +ZWH H8 H8 H H 0 -22.437 0.326 -32.112 +ZWH H9 H9 H H 0 -22.788 6.990 -25.071 +ZWH H10 H10 H H 0 -23.048 8.481 -25.500 +ZWH H12 H12 H H 0 -24.819 7.165 -26.209 +ZWH H13 H13 H H 0 -24.096 7.798 -27.462 +ZWH H14 H14 H H 0 -23.394 5.818 -28.215 +ZWH H15 H15 H H 0 -22.619 0.363 -29.800 +ZWH H16 H16 H H 0 -26.408 1.593 -27.247 +ZWH H17 H17 H H 0 -25.484 -0.579 -28.719 +ZWH H18 H18 H H 0 -26.995 -0.095 -28.706 +ZWH H19 H19 H H 0 -26.330 -0.656 -27.379 +ZWH H20 H20 H H 0 -21.271 3.467 -24.282 +ZWH H21 H21 H H 0 -19.483 3.366 -22.816 +ZWH H22 H22 H H 0 -20.474 -0.311 -25.488 +ZWH H23 H23 H H 0 -21.317 3.035 -27.172 +ZWH H24 H24 H H 0 -21.187 1.573 -27.730 +ZWH H25 H25 H H 0 -18.686 -0.382 -24.012 +ZWH H26 H26 H H 0 -18.189 1.449 -22.678 +ZWH H27 H27 H H 0 -22.830 4.317 -32.234 +ZWH H28 H28 H H 0 -23.012 4.381 -29.932 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZWH C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWH C21 C(CCHH)(COO)(H)2 +ZWH O21 O(CCO) +ZWH C31 C(CCHH)(CHOO)(H)2 +ZWH O31 O(CCHO) +ZWH C41 C(CCHH)(H)(O)2 +ZWH O41 O(CCHO) +ZWH C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWH C22 C(CCHH)(COO)(H)2 +ZWH O22 O(CCO) +ZWH C32 C(CCHH)(CHOO)(H)2 +ZWH C42 C(CCHH)(H)(O)2 +ZWH C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWH C14 C(CH3)(H)(O)2 +ZWH C15 C(CHOO)(H)3 +ZWH C16 C(CCHH)(O)2 +ZWH O11 O(CCO) +ZWH O3 O(CCHO) +ZWH O4 O(CCHO) +ZWH C17 C(CCHH)(O)2 +ZWH O12 O(CCO) +ZWH O1 O(CCHO) +ZWH O2 O(CCHO) +ZWH N1 N(C[6a]C[6a]2)(CHHN) +ZWH N2 N(C[6a]C[6a]2)(CHHN) +ZWH C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWH C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWH C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWH C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWH C1 C(NC[6a])2(H)2 +ZWH C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWH C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWH C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWH C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWH C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWH H1 H(C[6a]C[6a]2) +ZWH H2 H(CCCH) +ZWH H3 H(CCCH) +ZWH H5 H(CCCH) +ZWH H6 H(CCCH) +ZWH H7 H(CCOO) +ZWH H8 H(C[6a]C[6a]2) +ZWH H9 H(CCCH) +ZWH H10 H(CCCH) +ZWH H12 H(CCCH) +ZWH H13 H(CCCH) +ZWH H14 H(CCOO) +ZWH H15 H(C[6a]C[6a]2) +ZWH H16 H(CCOO) +ZWH H17 H(CCHH) +ZWH H18 H(CCHH) +ZWH H19 H(CCHH) +ZWH H20 H(C[6a]C[6a]2) +ZWH H21 H(C[6a]C[6a]2) +ZWH H22 H(C[6a]C[6a]2) +ZWH H23 H(CHNN) +ZWH H24 H(CHNN) +ZWH H25 H(C[6a]C[6a]2) +ZWH H26 H(C[6a]C[6a]2) +ZWH H27 H(C[6a]C[6a]2) +ZWH H28 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZWH N2 RU2 SING n 1.6 0.05 1.6 0.05 +ZWH RU2 O31 SING n 1.99 0.05 1.99 0.05 +ZWH RU2 O2 SING n 1.99 0.05 1.99 0.05 +ZWH RU2 O3 SING n 1.99 0.05 1.99 0.05 +ZWH N1 RU1 SING n 1.6 0.05 1.6 0.05 +ZWH O41 RU1 SING n 1.99 0.05 1.99 0.05 +ZWH RU1 O1 SING n 1.99 0.05 1.99 0.05 +ZWH RU1 O4 SING n 1.99 0.05 1.99 0.05 +ZWH C11 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWH C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWH C10 C9 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWH C12 C13 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWH C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWH C13 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWH N2 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWH N2 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWH N1 C1 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWH O31 C42 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C14 O2 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C41 O3 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C14 C15 SINGLE n 1.467 0.0200 1.467 0.0200 +ZWH C32 C42 SINGLE n 1.510 0.0200 1.510 0.0200 +ZWH O41 C42 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C17 O12 DOUBLE n 1.249 0.0161 1.249 0.0161 +ZWH C14 O1 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH N1 C2 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWH C22 C32 SINGLE n 1.519 0.0157 1.519 0.0157 +ZWH C2 C7 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWH C7 C6 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWH C2 C3 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWH C31 C41 SINGLE n 1.510 0.0200 1.510 0.0200 +ZWH C41 O4 SINGLE n 1.416 0.0200 1.416 0.0200 +ZWH C22 C17 SINGLE n 1.518 0.0135 1.518 0.0135 +ZWH O22 C17 SINGLE n 1.249 0.0161 1.249 0.0161 +ZWH C6 C5 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWH C21 C31 SINGLE n 1.519 0.0157 1.519 0.0157 +ZWH C3 C4 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWH C4 C5 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWH C16 O11 DOUBLE n 1.249 0.0161 1.249 0.0161 +ZWH C21 C16 SINGLE n 1.518 0.0135 1.518 0.0135 +ZWH O21 C16 SINGLE n 1.249 0.0161 1.249 0.0161 +ZWH C11 H1 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWH C21 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +ZWH C21 H3 SINGLE n 1.092 0.0100 0.981 0.0172 +ZWH C31 H5 SINGLE n 1.092 0.0100 0.984 0.0168 +ZWH C31 H6 SINGLE n 1.092 0.0100 0.984 0.0168 +ZWH C41 H7 SINGLE n 1.092 0.0100 0.973 0.0153 +ZWH C12 H8 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWH C22 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +ZWH C22 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +ZWH C32 H12 SINGLE n 1.092 0.0100 0.984 0.0168 +ZWH C32 H13 SINGLE n 1.092 0.0100 0.984 0.0168 +ZWH C42 H14 SINGLE n 1.092 0.0100 0.973 0.0153 +ZWH C13 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWH C14 H16 SINGLE n 1.092 0.0100 0.973 0.0153 +ZWH C15 H17 SINGLE n 1.092 0.0100 0.971 0.0142 +ZWH C15 H18 SINGLE n 1.092 0.0100 0.971 0.0142 +ZWH C15 H19 SINGLE n 1.092 0.0100 0.971 0.0142 +ZWH C3 H20 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWH C4 H21 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWH C7 H22 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWH C1 H23 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWH C1 H24 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWH C6 H25 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWH C5 H26 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWH C10 H27 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWH C9 H28 SINGLE n 1.085 0.0150 0.942 0.0189 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZWH RU2 O31 C42 109.47 5.0 +ZWH RU2 O2 C14 109.47 5.0 +ZWH RU2 O3 C41 109.47 5.0 +ZWH RU1 O41 C42 109.47 5.0 +ZWH RU1 O1 C14 109.47 5.0 +ZWH RU1 O4 C41 109.47 5.0 +ZWH C10 C11 C12 119.822 1.50 +ZWH C10 C11 H1 120.089 1.50 +ZWH C12 C11 H1 120.089 1.50 +ZWH C31 C21 C16 114.708 3.00 +ZWH C31 C21 H2 108.870 1.50 +ZWH C31 C21 H3 108.870 1.50 +ZWH C16 C21 H2 108.472 1.50 +ZWH C16 C21 H3 108.472 1.50 +ZWH H2 C21 H3 107.541 1.92 +ZWH C41 C31 C21 113.014 3.00 +ZWH C41 C31 H5 108.779 1.50 +ZWH C41 C31 H6 108.779 1.50 +ZWH C21 C31 H5 108.873 1.50 +ZWH C21 C31 H6 108.873 1.50 +ZWH H5 C31 H6 107.628 1.50 +ZWH O3 C41 C31 108.583 3.00 +ZWH O3 C41 O4 107.236 3.00 +ZWH O3 C41 H7 109.287 3.00 +ZWH C31 C41 O4 108.583 3.00 +ZWH C31 C41 H7 109.541 1.50 +ZWH O4 C41 H7 109.287 3.00 +ZWH C11 C12 C13 120.425 1.50 +ZWH C11 C12 H8 119.939 1.50 +ZWH C13 C12 H8 119.636 1.50 +ZWH C32 C22 C17 114.708 3.00 +ZWH C32 C22 H9 108.870 1.50 +ZWH C32 C22 H10 108.870 1.50 +ZWH C17 C22 H9 108.472 1.50 +ZWH C17 C22 H10 108.472 1.50 +ZWH H9 C22 H10 107.541 1.92 +ZWH C42 C32 C22 113.014 3.00 +ZWH C42 C32 H12 108.779 1.50 +ZWH C42 C32 H13 108.779 1.50 +ZWH C22 C32 H12 108.873 1.50 +ZWH C22 C32 H13 108.873 1.50 +ZWH H12 C32 H13 107.628 1.50 +ZWH O31 C42 C32 108.583 3.00 +ZWH O31 C42 O41 107.236 3.00 +ZWH O31 C42 H14 109.287 3.00 +ZWH C32 C42 O41 108.583 3.00 +ZWH C32 C42 H14 109.541 1.50 +ZWH O41 C42 H14 109.287 3.00 +ZWH C12 C13 C8 120.173 1.50 +ZWH C12 C13 H15 120.071 1.50 +ZWH C8 C13 H15 119.759 1.50 +ZWH O2 C14 C15 113.213 3.00 +ZWH O2 C14 O1 107.236 3.00 +ZWH O2 C14 H16 109.287 3.00 +ZWH C15 C14 O1 113.213 3.00 +ZWH C15 C14 H16 109.125 3.00 +ZWH O1 C14 H16 109.287 3.00 +ZWH C14 C15 H17 109.125 3.00 +ZWH C14 C15 H18 109.125 3.00 +ZWH C14 C15 H19 109.125 3.00 +ZWH H17 C15 H18 109.512 1.50 +ZWH H17 C15 H19 109.512 1.50 +ZWH H18 C15 H19 109.512 1.50 +ZWH O11 C16 C21 118.251 3.00 +ZWH O11 C16 O21 123.498 1.82 +ZWH C21 C16 O21 118.251 3.00 +ZWH O12 C17 C22 118.251 3.00 +ZWH O12 C17 O22 123.498 1.82 +ZWH C22 C17 O22 118.251 3.00 +ZWH C1 N1 C2 121.881 3.00 +ZWH C8 N2 C1 121.881 3.00 +ZWH N1 C2 C7 120.513 3.00 +ZWH N1 C2 C3 120.513 3.00 +ZWH C7 C2 C3 118.975 1.62 +ZWH C2 C3 C4 120.173 1.50 +ZWH C2 C3 H20 119.759 1.50 +ZWH C4 C3 H20 120.071 1.50 +ZWH C3 C4 C5 120.425 1.50 +ZWH C3 C4 H21 119.636 1.50 +ZWH C5 C4 H21 119.939 1.50 +ZWH C2 C7 C6 120.173 1.50 +ZWH C2 C7 H22 119.759 1.50 +ZWH C6 C7 H22 120.071 1.50 +ZWH N2 C1 N1 111.808 3.00 +ZWH N2 C1 H23 109.454 1.50 +ZWH N2 C1 H24 109.454 1.50 +ZWH N1 C1 H23 109.454 1.50 +ZWH N1 C1 H24 109.454 1.50 +ZWH H23 C1 H24 108.281 2.24 +ZWH C7 C6 C5 120.425 1.50 +ZWH C7 C6 H25 119.636 1.50 +ZWH C5 C6 H25 119.939 1.50 +ZWH C6 C5 C4 119.822 1.50 +ZWH C6 C5 H26 120.089 1.50 +ZWH C4 C5 H26 120.089 1.50 +ZWH C9 C8 C13 118.975 1.62 +ZWH C9 C8 N2 120.513 3.00 +ZWH C13 C8 N2 120.513 3.00 +ZWH C11 C10 C9 120.425 1.50 +ZWH C11 C10 H27 119.939 1.50 +ZWH C9 C10 H27 119.636 1.50 +ZWH C10 C9 C8 120.173 1.50 +ZWH C10 C9 H28 120.071 1.50 +ZWH C8 C9 H28 119.759 1.50 +ZWH O41 RU1 O4 90.0 5.0 +ZWH O41 RU1 O1 90.0 5.0 +ZWH O41 RU1 N1 180.0 5.0 +ZWH O4 RU1 O1 180.0 5.0 +ZWH O4 RU1 N1 90.0 5.0 +ZWH O1 RU1 N1 90.0 5.0 +ZWH N2 RU2 O31 180.0 5.0 +ZWH N2 RU2 O3 90.0 5.0 +ZWH N2 RU2 O2 90.0 5.0 +ZWH O31 RU2 O3 90.0 5.0 +ZWH O31 RU2 O2 90.0 5.0 +ZWH O3 RU2 O2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZWH const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 +ZWH const_sp2_sp2_4 H27 C10 C11 H1 0.000 0.0 1 +ZWH const_41 C10 C11 C12 C13 0.000 0.0 1 +ZWH const_44 H1 C11 C12 H8 0.000 0.0 1 +ZWH sp3_sp3_11 C22 C32 C42 O31 -60.000 10.0 3 +ZWH const_13 C12 C13 C8 C9 0.000 0.0 1 +ZWH const_16 H15 C13 C8 N2 0.000 0.0 1 +ZWH sp3_sp3_4 O2 C14 C15 H17 60.000 10.0 3 +ZWH sp2_sp3_14 O11 C16 C21 C31 120.000 20.0 6 +ZWH sp3_sp3_37 C16 C21 C31 C41 180.000 10.0 3 +ZWH sp2_sp2_47 C7 C2 N1 C1 180.000 5.0 2 +ZWH sp2_sp3_5 C2 N1 C1 N2 120.000 20.0 6 +ZWH sp2_sp3_2 C8 N2 C1 N1 120.000 20.0 6 +ZWH sp2_sp2_45 C9 C8 N2 C1 180.000 5.0 2 +ZWH const_49 C7 C2 C3 C4 0.000 0.0 1 +ZWH const_52 N1 C2 C3 H20 0.000 0.0 1 +ZWH const_21 C3 C2 C7 C6 0.000 0.0 1 +ZWH const_24 N1 C2 C7 H22 0.000 0.0 1 +ZWH const_37 C2 C3 C4 C5 0.000 0.0 1 +ZWH const_40 H20 C3 C4 H21 0.000 0.0 1 +ZWH const_33 C3 C4 C5 C6 0.000 0.0 1 +ZWH const_36 H21 C4 C5 H26 0.000 0.0 1 +ZWH const_25 C5 C6 C7 C2 0.000 0.0 1 +ZWH const_28 H25 C6 C7 H22 0.000 0.0 1 +ZWH const_29 C4 C5 C6 C7 0.000 0.0 1 +ZWH const_32 H26 C5 C6 H25 0.000 0.0 1 +ZWH const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 +ZWH const_12 N2 C8 C9 H28 0.000 0.0 1 +ZWH const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 +ZWH const_sp2_sp2_8 H27 C10 C9 H28 0.000 0.0 1 +ZWH sp3_sp3_29 C21 C31 C41 O3 -60.000 10.0 3 +ZWH const_17 C11 C12 C13 C8 0.000 0.0 1 +ZWH const_20 H8 C12 C13 H15 0.000 0.0 1 +ZWH sp3_sp3_19 C17 C22 C32 C42 180.000 10.0 3 +ZWH sp2_sp3_8 O12 C17 C22 C32 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ZWH chir_1 C41 O3 O4 C31 both +ZWH chir_2 C42 O31 O41 C32 both +ZWH chir_3 C14 O2 O1 C15 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZWH plan-1 C10 0.020 +ZWH plan-1 C11 0.020 +ZWH plan-1 C12 0.020 +ZWH plan-1 C13 0.020 +ZWH plan-1 C8 0.020 +ZWH plan-1 C9 0.020 +ZWH plan-1 H1 0.020 +ZWH plan-1 H15 0.020 +ZWH plan-1 H27 0.020 +ZWH plan-1 H28 0.020 +ZWH plan-1 H8 0.020 +ZWH plan-1 N2 0.020 +ZWH plan-2 C2 0.020 +ZWH plan-2 C3 0.020 +ZWH plan-2 C4 0.020 +ZWH plan-2 C5 0.020 +ZWH plan-2 C6 0.020 +ZWH plan-2 C7 0.020 +ZWH plan-2 H20 0.020 +ZWH plan-2 H21 0.020 +ZWH plan-2 H22 0.020 +ZWH plan-2 H25 0.020 +ZWH plan-2 H26 0.020 +ZWH plan-2 N1 0.020 +ZWH plan-3 C16 0.020 +ZWH plan-3 C21 0.020 +ZWH plan-3 O11 0.020 +ZWH plan-3 O21 0.020 +ZWH plan-4 C17 0.020 +ZWH plan-4 C22 0.020 +ZWH plan-4 O12 0.020 +ZWH plan-4 O22 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZWH ring-1 C11 YES +ZWH ring-1 C12 YES +ZWH ring-1 C13 YES +ZWH ring-1 C8 YES +ZWH ring-1 C10 YES +ZWH ring-1 C9 YES +ZWH ring-2 C2 YES +ZWH ring-2 C3 YES +ZWH ring-2 C4 YES +ZWH ring-2 C7 YES +ZWH ring-2 C6 YES +ZWH ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZWH acedrg 290 "dictionary generator" +ZWH acedrg_database 12 "data source" +ZWH rdkit 2019.09.1 "Chemoinformatics tool" +ZWH servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZWH servalcat 0.4.62 'optimization tool' diff --git a/z/ZXE.cif b/z/ZXE.cif new file mode 100644 index 0000000000..d80c9d742d --- /dev/null +++ b/z/ZXE.cif @@ -0,0 +1,363 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZXE ZXE "Ru2(DPhF)(CO3)2(Formate) " NON-POLYMER 40 26 . + +data_comp_ZXE + +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZXE RU1 RU1 RU RU 4.00 -28.201 2.655 -24.087 +ZXE RU2 RU2 RU RU 4.00 -26.216 2.606 -24.356 +ZXE N1 N1 N N -1 -28.508 1.179 -24.963 +ZXE C5 C5 C CH2 0 -26.768 1.857 -21.659 +ZXE O6 O6 O OC -1 -25.781 1.656 -22.630 +ZXE O1 O1 O OC -1 -28.598 3.703 -25.824 +ZXE O2 O2 O OC -1 -26.405 3.683 -26.046 +ZXE O5 O5 O OC -1 -28.021 1.603 -22.224 +ZXE O3 O3 O OC -1 -28.142 4.454 -23.057 +ZXE O4 O4 O OC -1 -25.975 4.364 -23.415 +ZXE N2 N2 N N -1 -26.090 1.162 -25.188 +ZXE C1 C1 C C 0 -27.567 3.633 -26.568 +ZXE C7 C7 C CH2 0 -27.304 0.334 -25.038 +ZXE C3 C3 C C 0 -27.060 5.032 -23.396 +ZXE O8 O8 O O 0 -27.696 3.513 -27.833 +ZXE C20 C20 C CR16 0 -24.090 -0.219 -25.329 +ZXE C9 C9 C CR16 0 -29.968 0.847 -26.876 +ZXE C10 C10 C CR16 0 -31.197 0.468 -27.383 +ZXE C15 C15 C CR6 0 -24.983 0.698 -25.897 +ZXE C8 C8 C CR6 0 -29.733 0.804 -25.497 +ZXE C13 C13 C CR16 0 -30.761 0.380 -24.654 +ZXE C16 C16 C CR16 0 -24.748 1.137 -27.202 +ZXE C17 C17 C CR16 0 -23.652 0.675 -27.908 +ZXE C11 C11 C CR16 0 -32.202 0.051 -26.541 +ZXE C12 C12 C CR16 0 -31.984 0.007 -25.181 +ZXE O9 O9 O O 0 -27.062 6.270 -23.712 +ZXE C18 C18 C CR16 0 -22.783 -0.226 -27.338 +ZXE C19 C19 C CR16 0 -23.003 -0.672 -26.054 +ZXE H1 H1 H H 0 -26.732 2.784 -21.333 +ZXE H2 H2 H H 0 -26.617 1.252 -20.899 +ZXE H3 H3 H H 0 -27.232 -0.204 -24.221 +ZXE H4 H4 H H 0 -27.381 -0.278 -25.802 +ZXE H5 H5 H H 0 -24.235 -0.530 -24.452 +ZXE H6 H6 H H 0 -29.284 1.131 -27.458 +ZXE H7 H7 H H 0 -31.346 0.499 -28.314 +ZXE H8 H8 H H 0 -30.619 0.347 -23.723 +ZXE H9 H9 H H 0 -25.338 1.754 -27.600 +ZXE H10 H10 H H 0 -23.502 0.981 -28.788 +ZXE H11 H11 H H 0 -33.039 -0.205 -26.893 +ZXE H12 H12 H H 0 -32.672 -0.280 -24.604 +ZXE H13 H13 H H 0 -22.037 -0.537 -27.826 +ZXE H14 H14 H H 0 -22.406 -1.289 -25.662 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZXE N1 N(C[6a]C[6a]2)(CHHN) +ZXE C5 C(H)2(O)2 +ZXE O6 O(CHHO) +ZXE O1 O(COO) +ZXE O2 O(COO) +ZXE O5 O(CHHO) +ZXE O3 O(COO) +ZXE O4 O(COO) +ZXE N2 N(C[6a]C[6a]2)(CHHN) +ZXE C1 C(O)3 +ZXE C7 C(NC[6a])2(H)2 +ZXE C3 C(O)3 +ZXE O8 O(COO) +ZXE C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZXE C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZXE C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZXE C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZXE C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZXE C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZXE C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZXE C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZXE C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZXE C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZXE O9 O(COO) +ZXE C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZXE C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZXE H1 H(CHOO) +ZXE H2 H(CHOO) +ZXE H3 H(CHNN) +ZXE H4 H(CHNN) +ZXE H5 H(C[6a]C[6a]2) +ZXE H6 H(C[6a]C[6a]2) +ZXE H7 H(C[6a]C[6a]2) +ZXE H8 H(C[6a]C[6a]2) +ZXE H9 H(C[6a]C[6a]2) +ZXE H10 H(C[6a]C[6a]2) +ZXE H11 H(C[6a]C[6a]2) +ZXE H12 H(C[6a]C[6a]2) +ZXE H13 H(C[6a]C[6a]2) +ZXE H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZXE O2 RU2 SING n 1.99 0.05 1.99 0.05 +ZXE O1 RU1 SING n 2.1 0.1 2.1 0.1 +ZXE N2 RU2 SING n 1.6 0.05 1.6 0.05 +ZXE N1 RU1 SING n 1.74 0.04 1.74 0.04 +ZXE RU2 RU1 SING n 2.0 0.01 2.0 0.01 +ZXE RU2 RU1 SING n 2.0 0.01 2.0 0.01 +ZXE RU2 O4 SING n 1.99 0.05 1.99 0.05 +ZXE RU2 O6 SING n 1.99 0.05 1.99 0.05 +ZXE RU1 O3 SING n 2.1 0.1 2.1 0.1 +ZXE RU1 O5 SING n 2.1 0.1 2.1 0.1 +ZXE C1 O8 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZXE C9 C10 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZXE C10 C11 SINGLE y 1.376 0.0151 1.376 0.0151 +ZXE C16 C17 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZXE C17 C18 SINGLE y 1.376 0.0151 1.376 0.0151 +ZXE C9 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +ZXE C15 C16 SINGLE y 1.396 0.0192 1.396 0.0192 +ZXE C18 C19 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZXE O2 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZXE O1 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZXE C11 C12 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZXE N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +ZXE C20 C15 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZXE C20 C19 SINGLE y 1.383 0.0107 1.383 0.0107 +ZXE N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZXE C8 C13 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZXE N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZXE N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZXE C13 C12 SINGLE y 1.383 0.0107 1.383 0.0107 +ZXE O4 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +ZXE O3 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +ZXE C3 O9 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZXE C5 O6 SINGLE n 1.399 0.0200 1.399 0.0200 +ZXE C5 O5 SINGLE n 1.399 0.0200 1.399 0.0200 +ZXE C5 H1 SINGLE n 1.092 0.0100 0.983 0.0164 +ZXE C5 H2 SINGLE n 1.092 0.0100 0.983 0.0164 +ZXE C7 H3 SINGLE n 1.092 0.0100 0.981 0.0173 +ZXE C7 H4 SINGLE n 1.092 0.0100 0.981 0.0173 +ZXE C20 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +ZXE C9 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZXE C10 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +ZXE C13 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +ZXE C16 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +ZXE C17 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +ZXE C11 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +ZXE C12 H12 SINGLE n 1.085 0.0150 0.943 0.0195 +ZXE C18 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +ZXE C19 H14 SINGLE n 1.085 0.0150 0.943 0.0195 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZXE RU2 O2 C1 109.47 5.0 +ZXE RU2 O4 C3 109.47 5.0 +ZXE RU2 O6 C5 109.47 5.0 +ZXE RU1 O1 C1 109.47 5.0 +ZXE RU1 O3 C3 109.47 5.0 +ZXE RU1 O5 C5 109.47 5.0 +ZXE C8 N1 C7 121.881 3.00 +ZXE O6 C5 O5 109.961 3.00 +ZXE O6 C5 H1 109.611 2.15 +ZXE O6 C5 H2 109.611 2.15 +ZXE O5 C5 H1 109.611 2.15 +ZXE O5 C5 H2 109.611 2.15 +ZXE H1 C5 H2 108.220 3.00 +ZXE C15 N2 C7 121.881 3.00 +ZXE O8 C1 O2 120.000 2.46 +ZXE O8 C1 O1 120.000 2.46 +ZXE O2 C1 O1 120.000 2.46 +ZXE N2 C7 N1 111.808 3.00 +ZXE N2 C7 H3 109.454 1.50 +ZXE N2 C7 H4 109.454 1.50 +ZXE N1 C7 H3 109.454 1.50 +ZXE N1 C7 H4 109.454 1.50 +ZXE H3 C7 H4 108.281 2.24 +ZXE O4 C3 O3 120.000 2.46 +ZXE O4 C3 O9 120.000 2.46 +ZXE O3 C3 O9 120.000 2.46 +ZXE C15 C20 C19 120.173 1.50 +ZXE C15 C20 H5 119.759 1.50 +ZXE C19 C20 H5 120.071 1.50 +ZXE C10 C9 C8 120.173 1.50 +ZXE C10 C9 H6 120.071 1.50 +ZXE C8 C9 H6 119.759 1.50 +ZXE C9 C10 C11 120.425 1.50 +ZXE C9 C10 H7 119.636 1.50 +ZXE C11 C10 H7 119.939 1.50 +ZXE C16 C15 N2 120.513 3.00 +ZXE C16 C15 C20 118.975 1.62 +ZXE N2 C15 C20 120.513 3.00 +ZXE C9 C8 N1 120.513 3.00 +ZXE C9 C8 C13 118.975 1.62 +ZXE N1 C8 C13 120.513 3.00 +ZXE C8 C13 C12 120.173 1.50 +ZXE C8 C13 H8 119.759 1.50 +ZXE C12 C13 H8 120.071 1.50 +ZXE C17 C16 C15 120.173 1.50 +ZXE C17 C16 H9 120.071 1.50 +ZXE C15 C16 H9 119.759 1.50 +ZXE C16 C17 C18 120.425 1.50 +ZXE C16 C17 H10 119.636 1.50 +ZXE C18 C17 H10 119.939 1.50 +ZXE C10 C11 C12 119.822 1.50 +ZXE C10 C11 H11 120.089 1.50 +ZXE C12 C11 H11 120.089 1.50 +ZXE C11 C12 C13 120.425 1.50 +ZXE C11 C12 H12 119.939 1.50 +ZXE C13 C12 H12 119.636 1.50 +ZXE C17 C18 C19 119.822 1.50 +ZXE C17 C18 H13 120.089 1.50 +ZXE C19 C18 H13 120.089 1.50 +ZXE C18 C19 C20 120.425 1.50 +ZXE C18 C19 H14 119.939 1.50 +ZXE C20 C19 H14 119.636 1.50 +ZXE N1 RU1 O1 90.0 5.0 +ZXE N1 RU1 O5 90.0 5.0 +ZXE N1 RU1 O3 180.0 5.0 +ZXE O1 RU1 O5 180.0 5.0 +ZXE O1 RU1 O3 90.0 5.0 +ZXE O5 RU1 O3 90.0 5.0 +ZXE O6 RU2 O2 180.0 5.0 +ZXE O6 RU2 O4 90.0 5.0 +ZXE O6 RU2 N2 90.0 5.0 +ZXE O2 RU2 O4 90.0 5.0 +ZXE O2 RU2 N2 90.0 5.0 +ZXE O4 RU2 N2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZXE sp2_sp3_5 C8 N1 C7 N2 120.000 20.0 6 +ZXE sp2_sp2_51 C9 C8 N1 C7 180.000 5.0 2 +ZXE const_21 C16 C15 C20 C19 0.000 0.0 1 +ZXE const_24 N2 C15 C20 H5 0.000 0.0 1 +ZXE const_47 C18 C19 C20 C15 0.000 0.0 1 +ZXE const_50 H14 C19 C20 H5 0.000 0.0 1 +ZXE const_sp2_sp2_1 C11 C10 C9 C8 0.000 0.0 1 +ZXE const_sp2_sp2_4 H7 C10 C9 H6 0.000 0.0 1 +ZXE const_41 C13 C8 C9 C10 0.000 0.0 1 +ZXE const_44 N1 C8 C9 H6 0.000 0.0 1 +ZXE const_sp2_sp2_5 C9 C10 C11 C12 0.000 0.0 1 +ZXE const_sp2_sp2_8 H7 C10 C11 H11 0.000 0.0 1 +ZXE const_25 C20 C15 C16 C17 0.000 0.0 1 +ZXE const_28 N2 C15 C16 H9 0.000 0.0 1 +ZXE const_17 C12 C13 C8 C9 0.000 0.0 1 +ZXE const_20 H8 C13 C8 N1 0.000 0.0 1 +ZXE const_13 C11 C12 C13 C8 0.000 0.0 1 +ZXE const_16 H12 C12 C13 H8 0.000 0.0 1 +ZXE const_29 C15 C16 C17 C18 0.000 0.0 1 +ZXE const_32 H9 C16 C17 H10 0.000 0.0 1 +ZXE const_33 C16 C17 C18 C19 0.000 0.0 1 +ZXE const_36 H10 C17 C18 H13 0.000 0.0 1 +ZXE const_sp2_sp2_9 C10 C11 C12 C13 0.000 0.0 1 +ZXE const_12 H11 C11 C12 H12 0.000 0.0 1 +ZXE const_37 C17 C18 C19 C20 0.000 0.0 1 +ZXE const_40 H13 C18 C19 H14 0.000 0.0 1 +ZXE sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 +ZXE sp2_sp2_45 C16 C15 N2 C7 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZXE plan-1 C15 0.020 +ZXE plan-1 C16 0.020 +ZXE plan-1 C17 0.020 +ZXE plan-1 C18 0.020 +ZXE plan-1 C19 0.020 +ZXE plan-1 C20 0.020 +ZXE plan-1 H10 0.020 +ZXE plan-1 H13 0.020 +ZXE plan-1 H14 0.020 +ZXE plan-1 H5 0.020 +ZXE plan-1 H9 0.020 +ZXE plan-1 N2 0.020 +ZXE plan-2 C10 0.020 +ZXE plan-2 C11 0.020 +ZXE plan-2 C12 0.020 +ZXE plan-2 C13 0.020 +ZXE plan-2 C8 0.020 +ZXE plan-2 C9 0.020 +ZXE plan-2 H11 0.020 +ZXE plan-2 H12 0.020 +ZXE plan-2 H6 0.020 +ZXE plan-2 H7 0.020 +ZXE plan-2 H8 0.020 +ZXE plan-2 N1 0.020 +ZXE plan-3 C1 0.020 +ZXE plan-3 O1 0.020 +ZXE plan-3 O2 0.020 +ZXE plan-3 O8 0.020 +ZXE plan-4 C3 0.020 +ZXE plan-4 O3 0.020 +ZXE plan-4 O4 0.020 +ZXE plan-4 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZXE ring-1 C20 YES +ZXE ring-1 C15 YES +ZXE ring-1 C16 YES +ZXE ring-1 C17 YES +ZXE ring-1 C18 YES +ZXE ring-1 C19 YES +ZXE ring-2 C9 YES +ZXE ring-2 C10 YES +ZXE ring-2 C8 YES +ZXE ring-2 C13 YES +ZXE ring-2 C11 YES +ZXE ring-2 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZXE acedrg 290 "dictionary generator" +ZXE acedrg_database 12 "data source" +ZXE rdkit 2019.09.1 "Chemoinformatics tool" +ZXE servalcat 0.4.62 'optimization tool' + +loop_ +_pdbx_chem_comp_description_generator.comp_id +_pdbx_chem_comp_description_generator.program_name +_pdbx_chem_comp_description_generator.program_version +_pdbx_chem_comp_description_generator.descriptor +ZXE servalcat 0.4.62 'optimization tool' From da80a8f4df95180e829ea26a37889978e5c9039b Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Mon, 30 Sep 2024 22:47:40 +0900 Subject: [PATCH 02/11] added previously not-updated cases --- 0/0JC.cif | 351 +++++------- 0/0KA.cif | 98 ++-- 0/0UE.cif | 1151 +++++++++++++++++-------------------- 1/1MK.cif | 1024 +++++++++++++-------------------- 2/2T8.cif | 116 ++-- 6/6LL.cif | 202 ++----- 6/6WO.cif | 36 +- 9/9Q8.cif | 176 +++--- a/AVC.cif | 554 ++++++++++-------- c/C1O.cif | 197 +------ c/C7P.cif | 277 +++++---- c/CLP.cif | 329 ++++------- c/CM1.cif | 1413 ++++++++++++++++++++++++--------------------- c/CM2.cif | 1374 ++++++++++++++++++++++++-------------------- c/CMH.cif | 168 +++--- c/CN1.cif | 278 +++++---- c/CUB.cif | 265 +++++---- d/DDH.cif | 1154 ++++++++++++++++++++----------------- e/ELJ.cif | 1024 +++++++++++++-------------------- f/F6Q.cif | 546 ++++++++++-------- f/F7T.cif | 546 ++++++++++-------- h/HME.cif | 1147 ++++++++++++++++++++----------------- j/J9H.cif | 594 ++++++++++--------- k/K3G.cif | 887 ++++++++++------------------ m/M10.cif | 212 ++----- m/M27.cif | 152 ++--- m/MF4.cif | 74 ++- n/NFE.cif | 131 ++--- n/NFR.cif | 134 ++--- o/OEC.cif | 158 ++--- o/OFE.cif | 209 +------ p/PBM.cif | 175 +++--- p/PCL.cif | 52 +- p/PLL.cif | 142 +++-- q/QPT.cif | 286 +++++---- r/R5B.cif | 1653 +++++++++++++++++++++++++++++------------------------ r/RAX.cif | 605 ++++++++++++-------- r/REI.cif | 290 +++++----- r/RHL.cif | 798 ++++++++++++++------------ r/RMD.cif | 735 +++++++++++++----------- r/RTA.cif | 1059 ++++++++++++++++++---------------- r/RU0.cif | 377 ++++++------ r/RUA.cif | 1323 +++++++++++++++++++++++------------------- t/TBY.cif | 483 +++++++++------- t/TPT.cif | 483 +++++++++------- v/V7O.cif | 251 +++----- v/VVO.cif | 194 +------ w/WO3.cif | 205 ++----- y/YPT.cif | 98 ++-- z/ZRC.cif | 296 ++++------ 50 files changed, 11898 insertions(+), 12584 deletions(-) diff --git a/0/0JC.cif b/0/0JC.cif index f98fb9e821..04df0a1d3b 100644 --- a/0/0JC.cif +++ b/0/0JC.cif @@ -7,86 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0JC 0JC 'Di-mu-iodobis(ethylenediamine)diplat' NON-POLYMER 28 12 . +0JC 0JC Di-mu-iodobis(ethylenediamine)diplatinum(II) NON-POLYMER 26 10 . data_comp_0JC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0JC PT1 PT PT 1 -3.916 3.982 3.434 -0JC N1 N NT 0.000 -4.781 3.333 5.334 -0JC N2 N NT 0.000 -5.146 5.750 3.820 -0JC C1 C CH2 0.000 -5.950 4.192 5.552 -0JC C2 C CH2 0.000 -5.574 5.653 5.221 -0JC I1 I I 0.000 -3.616 2.639 0.847 -0JC H3 H H 0.000 -6.773 3.867 4.899 -0JC H4 H H 0.000 -6.267 4.122 6.603 -0JC H5 H H 0.000 -4.753 5.977 5.877 -0JC H6 H H 0.000 -6.449 6.301 5.382 -0JC H1 H H 0.000 -5.058 2.374 5.281 -0JC H14 H H 0.000 -4.120 3.449 6.076 -0JC H2 H H 0.000 -4.611 6.583 3.678 -0JC H16 H H 0.000 -5.942 5.758 3.214 -0JC I2 I I 0.000 -1.196 3.540 2.432 -0JC PT2 PT PT 1.000 -0.901 2.192 -0.156 -0JC N3 N NT 0.000 -0.168 0.236 -0.801 -0JC N4 N NT 0.000 0.206 2.861 -1.919 -0JC C8 C CH2 0.000 0.871 0.495 -1.807 -0JC C9 C CH2 0.000 0.437 1.658 -2.727 -0JC H51 H H 0.000 1.810 0.762 -1.300 -0JC H61 H H 0.000 1.229 1.858 -3.464 -0JC H7 H H 0.000 1.026 -0.410 -2.412 -0JC H8 H H 0.000 -0.491 1.385 -3.251 -0JC H9 H H 0.000 0.218 -0.262 -0.025 -0JC H10 H H 0.000 -0.913 -0.298 -1.202 -0JC H11 H H 0.000 -0.331 3.529 -2.434 -0JC H12 H H 0.000 1.077 3.271 -1.648 +0JC PT1 PT1 PT PT 2.00 -16.856 -9.583 16.496 +0JC PT2 PT2 PT PT 2.00 -12.457 -7.484 13.243 +0JC N1 N1 N N32 0 -17.184 -10.055 18.739 +0JC N2 N2 N N32 0 -18.783 -8.568 17.278 +0JC C1 C1 C CH2 0 -18.595 -10.434 18.889 +0JC C2 C2 C CH2 0 -19.515 -9.575 18.055 +0JC I1 I1 I I -1 -14.651 -8.566 14.855 +0JC I2 I2 I I -1 -14.666 -8.501 14.877 +0JC N3 N3 N N32 0 -10.412 -8.388 12.636 +0JC N4 N4 N N32 0 -12.118 -7.298 10.961 +0JC C8 C8 C CH2 0 -9.773 -7.420 11.736 +0JC C9 C9 C CH2 0 -10.752 -6.799 10.768 +0JC H1 H1 H H 0 -17.004 -9.322 19.195 +0JC H14 H14 H H 0 -16.651 -10.700 19.015 +0JC H2 H2 H H 0 -19.288 -8.249 16.630 +0JC H16 H16 H H 0 -18.555 -7.889 17.793 +0JC H3 H3 H H 0 -18.852 -10.354 19.834 +0JC H4 H4 H H 0 -18.707 -11.374 18.623 +0JC H5 H5 H H 0 -20.022 -10.151 17.441 +0JC H6 H6 H H 0 -20.156 -9.124 18.647 +0JC H9 H9 H H 0 -10.571 -9.149 12.220 +0JC H10 H10 H H 0 -9.908 -8.548 13.341 +0JC H11 H11 H H 0 -12.701 -6.765 10.572 +0JC H12 H12 H H 0 -12.207 -8.096 10.597 +0JC H51 H51 H H 0 -9.063 -7.872 11.228 +0JC H7 H7 H H 0 -9.356 -6.708 12.271 +0JC H61 H61 H H 0 -10.462 -6.995 9.850 +0JC H8 H8 H H 0 -10.744 -5.823 10.887 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0JC N1 N(CCHH)(H)2 +0JC N2 N(CCHH)(H)2 +0JC C1 C(CHHN)(NHH)(H)2 +0JC C2 C(CHHN)(NHH)(H)2 +0JC I1 I +0JC I2 I +0JC N3 N(CCHH)(H)2 +0JC N4 N(CCHH)(H)2 +0JC C8 C(CHHN)(NHH)(H)2 +0JC C9 C(CHHN)(NHH)(H)2 +0JC H1 H(NCH) +0JC H14 H(NCH) +0JC H2 H(NCH) +0JC H16 H(NCH) +0JC H3 H(CCHN) +0JC H4 H(CCHN) +0JC H5 H(CCHN) +0JC H6 H(CCHN) +0JC H9 H(NCH) +0JC H10 H(NCH) +0JC H11 H(NCH) +0JC H12 H(NCH) +0JC H51 H(CCHN) +0JC H7 H(CCHN) +0JC H61 H(CCHN) +0JC H8 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0JC PT1 N2 SING 2.046 0.020 2.046 0.020 -0JC PT1 N1 SING 2.046 0.020 2.046 0.020 -0JC N1 C1 SING 1.480 0.020 1.480 0.020 -0JC N2 C2 SING 1.480 0.020 1.480 0.020 -0JC C1 H3 SING 1.089 0.010 0.973 0.020 -0JC C1 H4 SING 1.089 0.010 0.973 0.020 -0JC C2 C1 SING 1.505 0.019 1.505 0.019 -0JC C2 H5 SING 1.089 0.010 0.973 0.020 -0JC C2 H6 SING 1.089 0.010 0.973 0.020 -0JC PT1 I2 SING 2.619 0.020 2.619 0.020 -0JC PT1 I1 SING 2.619 0.020 2.619 0.020 -0JC I2 PT2 SING 2.619 0.020 2.619 0.020 -0JC PT2 N3 SING 2.046 0.020 2.046 0.020 -0JC PT2 N4 SING 2.046 0.020 2.046 0.020 -0JC N3 C8 SING 1.480 0.020 1.480 0.020 -0JC C8 C9 SING 1.505 0.019 1.505 0.019 -0JC N4 C9 SING 1.480 0.020 1.480 0.020 -0JC I1 PT2 SING 2.619 0.020 2.619 0.020 -0JC C8 H51 SING 1.089 0.010 0.973 0.020 -0JC C9 H61 SING 1.089 0.010 0.973 0.020 -0JC C8 H7 SING 1.089 0.010 0.973 0.020 -0JC C9 H8 SING 1.089 0.010 0.973 0.020 -0JC N3 H9 SING 1.036 0.016 0.905 0.020 -0JC N3 H10 SING 1.036 0.016 0.905 0.020 -0JC N4 H11 SING 1.036 0.016 0.905 0.020 -0JC N4 H12 SING 1.036 0.016 0.905 0.020 -0JC N1 H1 SING 1.036 0.016 0.905 0.020 -0JC N1 H14 SING 1.036 0.016 0.905 0.020 -0JC N2 H2 SING 1.036 0.016 0.905 0.020 -0JC N2 H16 SING 1.036 0.016 0.905 0.020 +0JC PT1 N2 SING n 2.310 0.04 2.310 0.04 +0JC PT1 N1 SING n 2.310 0.04 2.310 0.04 +0JC PT1 I2 SING n 2.930 0.04 2.930 0.04 +0JC PT1 I1 SING n 2.930 0.04 2.930 0.04 +0JC I2 PT2 SING n 2.930 0.04 2.930 0.04 +0JC PT2 N3 SING n 2.310 0.04 2.310 0.04 +0JC PT2 N4 SING n 2.310 0.04 2.310 0.04 +0JC I1 PT2 SING n 2.930 0.04 2.930 0.04 +0JC N1 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +0JC N2 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +0JC C1 C2 SINGLE n 1.510 0.0135 1.510 0.0135 +0JC N3 C8 SINGLE n 1.467 0.0200 1.467 0.0200 +0JC C8 C9 SINGLE n 1.510 0.0135 1.510 0.0135 +0JC N4 C9 SINGLE n 1.467 0.0200 1.467 0.0200 +0JC N1 H1 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N1 H14 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N2 H2 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N2 H16 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC C1 H3 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C1 H4 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C2 H5 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C2 H6 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC N3 H9 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N3 H10 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N4 H11 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC N4 H12 SINGLE n 1.018 0.0520 0.881 0.0200 +0JC C8 H51 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C8 H7 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C9 H61 SINGLE n 1.092 0.0100 0.983 0.0200 +0JC C9 H8 SINGLE n 1.092 0.0100 0.983 0.0200 loop_ _chem_comp_angle.comp_id @@ -95,80 +128,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0JC N2 PT1 N1 90.000 3.00 -0JC N2 PT1 N1 180.000 3.00 -0JC N2 PT1 I2 90.000 3.00 -0JC N2 PT1 I2 180.000 3.00 -0JC N2 PT1 I1 90.000 3.00 -0JC N2 PT1 I1 180.000 3.00 -0JC N1 PT1 I2 90.000 3.00 -0JC N1 PT1 I2 180.000 3.00 -0JC N1 PT1 I1 90.000 3.00 -0JC N1 PT1 I1 180.000 3.00 -0JC I2 PT1 I1 90.000 3.00 -0JC I2 PT1 I1 180.000 3.00 -0JC PT1 N1 C1 110.753 3.00 -0JC PT1 N1 H1 109.055 2.61 -0JC PT1 N1 H14 109.055 2.61 -0JC C1 N1 H1 109.885 2.45 -0JC C1 N1 H14 109.885 2.45 -0JC H1 N1 H14 108.205 3.00 -0JC PT1 N2 C2 110.753 3.00 -0JC PT1 N2 H2 109.055 2.61 -0JC PT1 N2 H16 109.055 2.61 -0JC C2 N2 H2 109.885 2.45 -0JC C2 N2 H16 109.885 2.45 -0JC H2 N2 H16 108.205 3.00 -0JC N1 C1 H3 109.801 0.52 -0JC N1 C1 H4 109.801 0.52 -0JC N1 C1 C2 109.274 1.32 -0JC H3 C1 H4 108.774 1.78 -0JC H3 C1 C2 109.967 1.06 -0JC H4 C1 C2 109.967 1.06 -0JC N2 C2 C1 109.274 1.32 -0JC N2 C2 H5 109.801 0.52 -0JC N2 C2 H6 109.801 0.52 -0JC C1 C2 H5 109.967 1.06 -0JC C1 C2 H6 109.967 1.06 -0JC H5 C2 H6 108.774 1.78 -0JC PT1 I1 PT2 90.000 3.00 -0JC PT1 I2 PT2 90.000 3.00 -0JC I2 PT2 N3 90.000 3.00 -0JC I2 PT2 N3 180.000 3.00 -0JC I2 PT2 N4 90.000 3.00 -0JC I2 PT2 N4 180.000 3.00 -0JC I2 PT2 I1 90.000 3.00 -0JC I2 PT2 I1 180.000 3.00 -0JC N3 PT2 N4 90.000 3.00 -0JC N3 PT2 N4 180.000 3.00 -0JC N3 PT2 I1 90.000 3.00 -0JC N3 PT2 I1 180.000 3.00 -0JC N4 PT2 I1 90.000 3.00 -0JC N4 PT2 I1 180.000 3.00 -0JC PT2 N3 C8 110.753 3.00 -0JC PT2 N3 H9 109.055 2.61 -0JC PT2 N3 H10 109.055 2.61 -0JC C8 N3 H9 109.885 2.45 -0JC C8 N3 H10 109.885 2.45 -0JC H9 N3 H10 108.205 3.00 -0JC PT2 N4 C9 110.753 3.00 -0JC PT2 N4 H11 109.055 2.61 -0JC PT2 N4 H12 109.055 2.61 -0JC C9 N4 H11 109.885 2.45 -0JC C9 N4 H12 109.885 2.45 -0JC H11 N4 H12 108.205 3.00 -0JC N3 C8 C9 109.274 1.32 -0JC N3 C8 H51 109.801 0.52 -0JC N3 C8 H7 109.801 0.52 -0JC C9 C8 H51 109.967 1.06 -0JC C9 C8 H7 109.967 1.06 -0JC H51 C8 H7 108.774 1.78 -0JC C8 C9 N4 109.274 1.32 -0JC C8 C9 H61 109.967 1.06 -0JC C8 C9 H8 109.967 1.06 -0JC N4 C9 H61 109.801 0.52 -0JC N4 C9 H8 109.801 0.52 -0JC H61 C9 H8 108.774 1.78 +0JC PT1 N2 C2 109.47 5.0 +0JC PT1 N2 H2 109.47 5.0 +0JC PT1 N2 H16 109.47 5.0 +0JC PT1 N1 C1 109.47 5.0 +0JC PT1 N1 H1 109.47 5.0 +0JC PT1 N1 H14 109.47 5.0 +0JC PT2 N3 C8 109.47 5.0 +0JC PT2 N3 H9 109.47 5.0 +0JC PT2 N3 H10 109.47 5.0 +0JC PT2 N4 C9 109.47 5.0 +0JC PT2 N4 H11 109.47 5.0 +0JC PT2 N4 H12 109.47 5.0 +0JC C1 N1 H1 110.354 3.00 +0JC C1 N1 H14 110.354 3.00 +0JC H1 N1 H14 108.079 3.00 +0JC C2 N2 H2 110.354 3.00 +0JC C2 N2 H16 110.354 3.00 +0JC H2 N2 H16 108.079 3.00 +0JC N1 C1 C2 113.797 3.00 +0JC N1 C1 H3 109.017 2.84 +0JC N1 C1 H4 109.017 2.84 +0JC C2 C1 H3 108.812 2.83 +0JC C2 C1 H4 108.812 2.83 +0JC H3 C1 H4 107.773 2.83 +0JC N2 C2 C1 113.797 3.00 +0JC N2 C2 H5 109.017 2.84 +0JC N2 C2 H6 109.017 2.84 +0JC C1 C2 H5 108.812 2.83 +0JC C1 C2 H6 108.812 2.83 +0JC H5 C2 H6 107.773 2.83 +0JC C8 N3 H9 110.354 3.00 +0JC C8 N3 H10 110.354 3.00 +0JC H9 N3 H10 108.079 3.00 +0JC C9 N4 H11 110.354 3.00 +0JC C9 N4 H12 110.354 3.00 +0JC H11 N4 H12 108.079 3.00 +0JC N3 C8 C9 113.797 3.00 +0JC N3 C8 H51 109.017 2.84 +0JC N3 C8 H7 109.017 2.84 +0JC C9 C8 H51 108.812 2.83 +0JC C9 C8 H7 108.812 2.83 +0JC H51 C8 H7 107.773 2.83 +0JC C8 C9 N4 113.797 3.00 +0JC C8 C9 H61 108.812 2.83 +0JC C8 C9 H8 108.812 2.83 +0JC N4 C9 H61 109.017 2.84 +0JC N4 C9 H8 109.017 2.84 +0JC H61 C9 H8 107.773 2.83 loop_ _chem_comp_tor.comp_id @@ -180,61 +187,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0JC sp3_sp3_1 C1 C2 N2 PT1 -60.000 10.00 3 -0JC sp3_sp3_2 C1 C2 N2 H2 60.000 10.00 3 -0JC sp3_sp3_3 C1 C2 N2 H16 180.000 10.00 3 -0JC sp3_sp3_4 H5 C2 N2 PT1 180.000 10.00 3 -0JC sp3_sp3_5 H5 C2 N2 H2 -60.000 10.00 3 -0JC sp3_sp3_6 H5 C2 N2 H16 60.000 10.00 3 -0JC sp3_sp3_7 H6 C2 N2 PT1 60.000 10.00 3 -0JC sp3_sp3_8 H6 C2 N2 H2 180.000 10.00 3 -0JC sp3_sp3_9 H6 C2 N2 H16 -60.000 10.00 3 -0JC sp3_sp3_10 N1 C1 C2 N2 60.000 10.00 3 -0JC sp3_sp3_11 N1 C1 C2 H5 180.000 10.00 3 -0JC sp3_sp3_12 N1 C1 C2 H6 -60.000 10.00 3 -0JC sp3_sp3_13 H3 C1 C2 N2 -60.000 10.00 3 -0JC sp3_sp3_14 H3 C1 C2 H5 60.000 10.00 3 -0JC sp3_sp3_15 H3 C1 C2 H6 180.000 10.00 3 -0JC sp3_sp3_16 H4 C1 C2 N2 180.000 10.00 3 -0JC sp3_sp3_17 H4 C1 C2 H5 -60.000 10.00 3 -0JC sp3_sp3_18 H4 C1 C2 H6 60.000 10.00 3 -0JC sp3_sp3_19 C2 C1 N1 PT1 -60.000 10.00 3 -0JC sp3_sp3_20 C2 C1 N1 H1 60.000 10.00 3 -0JC sp3_sp3_21 C2 C1 N1 H14 180.000 10.00 3 -0JC sp3_sp3_22 H3 C1 N1 PT1 180.000 10.00 3 -0JC sp3_sp3_23 H3 C1 N1 H1 -60.000 10.00 3 -0JC sp3_sp3_24 H3 C1 N1 H14 60.000 10.00 3 -0JC sp3_sp3_25 H4 C1 N1 PT1 60.000 10.00 3 -0JC sp3_sp3_26 H4 C1 N1 H1 180.000 10.00 3 -0JC sp3_sp3_27 H4 C1 N1 H14 -60.000 10.00 3 -0JC sp3_sp3_28 C9 C8 N3 PT2 -60.000 10.00 3 -0JC sp3_sp3_29 C9 C8 N3 H9 60.000 10.00 3 -0JC sp3_sp3_30 C9 C8 N3 H10 180.000 10.00 3 -0JC sp3_sp3_31 H51 C8 N3 PT2 180.000 10.00 3 -0JC sp3_sp3_32 H51 C8 N3 H9 -60.000 10.00 3 -0JC sp3_sp3_33 H51 C8 N3 H10 60.000 10.00 3 -0JC sp3_sp3_34 H7 C8 N3 PT2 60.000 10.00 3 -0JC sp3_sp3_35 H7 C8 N3 H9 180.000 10.00 3 -0JC sp3_sp3_36 H7 C8 N3 H10 -60.000 10.00 3 -0JC sp3_sp3_37 N3 C8 C9 N4 60.000 10.00 3 -0JC sp3_sp3_38 N3 C8 C9 H61 180.000 10.00 3 -0JC sp3_sp3_39 N3 C8 C9 H8 -60.000 10.00 3 -0JC sp3_sp3_40 H51 C8 C9 N4 -60.000 10.00 3 -0JC sp3_sp3_41 H51 C8 C9 H61 60.000 10.00 3 -0JC sp3_sp3_42 H51 C8 C9 H8 180.000 10.00 3 -0JC sp3_sp3_43 H7 C8 C9 N4 180.000 10.00 3 -0JC sp3_sp3_44 H7 C8 C9 H61 -60.000 10.00 3 -0JC sp3_sp3_45 H7 C8 C9 H8 60.000 10.00 3 -0JC sp3_sp3_46 C8 C9 N4 PT2 -60.000 10.00 3 -0JC sp3_sp3_47 C8 C9 N4 H11 60.000 10.00 3 -0JC sp3_sp3_48 C8 C9 N4 H12 180.000 10.00 3 -0JC sp3_sp3_49 H61 C9 N4 PT2 180.000 10.00 3 -0JC sp3_sp3_50 H61 C9 N4 H11 -60.000 10.00 3 -0JC sp3_sp3_51 H61 C9 N4 H12 60.000 10.00 3 -0JC sp3_sp3_52 H8 C9 N4 PT2 60.000 10.00 3 -0JC sp3_sp3_53 H8 C9 N4 H11 180.000 10.00 3 -0JC sp3_sp3_54 H8 C9 N4 H12 -60.000 10.00 3 -0JC other_tor_1 PT2 I2 PT1 N2 180.000 10.00 1 -0JC other_tor_2 PT1 I2 PT2 N3 180.000 10.00 1 -0JC other_tor_3 PT1 I1 PT2 I2 180.000 10.00 1 -0JC other_tor_4 PT2 I1 PT1 N2 180.000 10.00 1 +0JC sp3_sp3_1 C2 C1 N1 H1 180.000 10.0 3 +0JC sp3_sp3_2 C1 C2 N2 H2 180.000 10.0 3 +0JC sp3_sp3_3 N1 C1 C2 N2 180.000 10.0 3 +0JC sp3_sp3_4 C9 C8 N3 H9 180.000 10.0 3 +0JC sp3_sp3_5 C8 C9 N4 H11 180.000 10.0 3 +0JC sp3_sp3_6 N3 C8 C9 N4 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0JC acedrg 300 "dictionary generator" +0JC acedrg_database 12 "data source" +0JC rdkit 2019.09.1 "Chemoinformatics tool" +0JC servalcat 0.4.88 'optimization tool' diff --git a/0/0KA.cif b/0/0KA.cif index af81475a3d..27c662226a 100644 --- a/0/0KA.cif +++ b/0/0KA.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0KA 0KA 'SILVER/IRON/SULFUR CLUSTER ' NON-POLYMER 8 8 . +0KA 0KA "SILVER/IRON/SULFUR CLUSTER" NON-POLYMER 1 0 . data_comp_0KA loop_ @@ -15,40 +15,56 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0KA AG1 AG AG 0 -7.224 -8.739 13.628 -0KA FE1 FE FE 0.000 -7.751 -5.975 14.986 -0KA FE2 FE FE 0.000 -5.332 -6.095 13.955 -0KA FE3 FE FE 0.000 -7.524 -5.986 12.408 -0KA S1 S S 0.000 -9.120 -7.026 13.781 -0KA S2 S S 0.000 -6.675 -4.314 13.764 -0KA S3 S S 0.000 -5.639 -7.082 12.045 -0KA S4 S S 0.000 -6.031 -7.348 15.700 +0KA AG1 AG AG 0 -7.065 -8.521 13.759 +0KA FE1 FE FE 0 -7.662 -6.007 14.967 +0KA FE2 FE FE 0 -5.470 -6.162 13.916 +0KA FE3 FE FE 0 -7.469 -5.976 12.541 +0KA S1 S S -2 -9.163 -7.072 13.613 +0KA S2 S S -2 -6.728 -4.263 13.834 +0KA S3 S S -2 -5.712 -7.316 11.959 +0KA S4 S S -2 -6.017 -7.355 15.774 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0KA S3 FE3 SING 2.579 0.020 2.579 0.020 -0KA S3 AG1 SING 2.537 0.013 2.537 0.013 -0KA S3 FE2 SING 2.579 0.020 2.579 0.020 -0KA FE3 S2 SING 2.579 0.020 2.579 0.020 -0KA FE3 S1 SING 2.579 0.020 2.579 0.020 -0KA AG1 S1 SING 2.537 0.013 2.537 0.013 -0KA AG1 S4 SING 2.537 0.013 2.537 0.013 -0KA S2 FE2 SING 2.579 0.020 2.579 0.020 -0KA S2 FE1 SING 2.579 0.020 2.579 0.020 -0KA FE2 S4 SING 2.579 0.020 2.579 0.020 -0KA FE1 S4 SING 2.579 0.020 2.579 0.020 -0KA S1 FE1 SING 2.579 0.020 2.579 0.020 +0KA S3 FE3 SING 2.28 0.04 2.28 0.04 +0KA S3 AG1 SING 2.59 0.08 2.59 0.08 +0KA S3 FE2 SING 2.28 0.04 2.28 0.04 +0KA FE3 S2 SING 2.27 0.04 2.27 0.04 +0KA FE3 S1 SING 2.28 0.04 2.28 0.04 +0KA AG1 S1 SING 2.59 0.08 2.59 0.08 +0KA AG1 S4 SING 2.59 0.08 2.59 0.08 +0KA S2 FE2 SING 2.28 0.04 2.28 0.04 +0KA S2 FE1 SING 2.28 0.04 2.28 0.04 +0KA FE2 S4 SING 2.27 0.04 2.27 0.04 +0KA FE1 S4 SING 2.27 0.04 2.27 0.04 +0KA S1 FE1 SING 2.28 0.04 2.28 0.04 + +loop_ +_acedrg_chem_comp_description_generator.comp_id +_acedrg_chem_comp_description_generator.program_name +_acedrg_chem_comp_description_generator.program_version +_acedrg_chem_comp_description_generator.descriptor +0KA acedrg 300 "dictionary generator" +0KA acedrg_database 12 "data source" + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0KA servalcat 0.4.88 'optimization tool' +0KA metalCoord 0.1.47 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -57,27 +73,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0KA S3 AG1 S1 101.535 3.00 -0KA S3 AG1 S4 101.535 3.00 -0KA S1 AG1 S4 101.535 3.00 -0KA S2 FE1 S4 101.535 3.00 -0KA S2 FE1 S1 101.535 3.00 -0KA S4 FE1 S1 101.535 3.00 -0KA S3 FE2 S2 101.535 3.00 -0KA S3 FE2 S4 101.535 3.00 -0KA S2 FE2 S4 101.535 3.00 -0KA S3 FE3 S2 101.535 3.00 -0KA S3 FE3 S1 101.535 3.00 -0KA S2 FE3 S1 101.535 3.00 -0KA FE3 S1 AG1 103.008 3.00 -0KA FE3 S1 FE1 98.857 3.00 -0KA AG1 S1 FE1 103.008 3.00 -0KA FE3 S2 FE2 98.857 3.00 -0KA FE3 S2 FE1 98.857 3.00 -0KA FE2 S2 FE1 98.857 3.00 -0KA FE3 S3 AG1 103.008 3.00 -0KA FE3 S3 FE2 98.857 3.00 -0KA AG1 S3 FE2 103.008 3.00 -0KA AG1 S4 FE2 103.008 3.00 -0KA AG1 S4 FE1 103.008 3.00 -0KA FE2 S4 FE1 98.857 3.00 +0KA S1 AG1 S3 109.088 10.437 +0KA S1 AG1 S4 109.088 10.437 +0KA S3 AG1 S4 109.088 10.437 +0KA S1 FE1 S4 109.495 7.609 +0KA S1 FE1 S2 109.495 7.609 +0KA S4 FE1 S2 109.495 7.609 +0KA S3 FE2 S4 109.495 7.609 +0KA S3 FE2 S2 109.495 7.609 +0KA S4 FE2 S2 109.495 7.609 +0KA S1 FE3 S2 109.495 7.609 +0KA S1 FE3 S3 109.495 7.609 +0KA S2 FE3 S3 109.495 7.609 diff --git a/0/0UE.cif b/0/0UE.cif index e3bfaad108..f958d804cf 100644 --- a/0/0UE.cif +++ b/0/0UE.cif @@ -7,202 +7,293 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0UE 0UE 'Ferrioxamine B ' NON-POLYMER 85 40 . +0UE 0UE "Ferrioxamine B" NON-POLYMER 84 39 . data_comp_0UE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0UE FE FE FE 0 31.454 22.217 35.766 -0UE O11 O O2 0.000 33.187 21.313 36.062 -0UE O12 O O2 0.000 32.460 23.579 36.910 -0UE O21 O O2 0.000 32.044 22.937 34.031 -0UE O22 O O2 0.000 29.972 23.552 35.368 -0UE O31 O O2 0.000 30.314 21.565 37.252 -0UE O32 O O2 0.000 30.669 20.543 34.932 -0UE N11 N N 0.000 34.141 22.150 36.603 -0UE C11 C CR5 0.000 33.726 23.327 37.024 -0UE C12 C CH2 0.000 34.576 24.394 37.655 -0UE C13 C CH2 0.000 35.855 24.811 36.932 -0UE C14 C C 0.000 35.725 25.973 35.956 -0UE O13 O O 0.000 35.897 27.141 36.358 -0UE N12 N NH2 0.000 35.448 25.635 34.723 -0UE C15 C CH2 0.000 35.295 26.598 33.640 -0UE C16 C CH2 0.000 33.888 27.180 33.588 -0UE C18 C CH2 0.000 32.791 25.280 32.315 -0UE C17 C CH2 0.000 32.770 26.165 33.543 -0UE C19 C CH2 0.000 31.571 24.359 32.208 -0UE N21 N N 0.000 31.165 23.854 33.507 -0UE C21 C CR5 0.000 30.112 24.136 34.235 -0UE C22 C CH2 0.000 29.075 25.110 33.790 -0UE C23 C CH2 0.000 27.805 24.417 33.286 -0UE C24 C C 0.000 26.907 23.967 34.423 -0UE O23 O O 0.000 26.440 24.784 35.213 -0UE N22 N NH2 0.000 26.662 22.653 34.499 -0UE C25 C CH2 0.000 25.815 22.029 35.514 -0UE C26 C CH2 0.000 26.542 21.198 36.536 -0UE C27 C CH2 0.000 27.221 21.916 37.688 -0UE C28 C CH2 0.000 27.916 21.010 38.619 -0UE C29 C CH2 0.000 28.758 19.874 37.961 -0UE N31 N N 0.000 29.641 20.415 36.920 -0UE C31 C CR5 0.000 29.864 19.929 35.705 -0UE C32 C CH3 0.000 29.183 18.679 35.236 -0UE C39 C CH2 0.000 35.468 21.517 36.580 -0UE C40 C CH2 0.000 35.720 20.855 35.242 -0UE C41 C CH2 0.000 35.971 19.345 35.321 -0UE C42 C CH2 0.000 35.568 18.583 34.071 -0UE C43 C CH2 0.000 36.321 17.276 33.984 -0UE N44 N NT 0.000 36.415 16.596 35.296 -0UE H2 H H 0.000 34.867 24.033 38.653 -0UE H3 H H 0.000 33.950 25.293 37.758 -0UE H4 H H 0.000 36.223 23.940 36.370 -0UE H5 H H 0.000 36.595 25.094 37.695 -0UE H6 H H 0.000 35.335 24.664 34.512 -0UE H7 H H 0.000 35.507 26.095 32.685 -0UE H8 H H 0.000 36.013 27.418 33.790 -0UE H9 H H 0.000 33.813 27.808 32.688 -0UE H10 H H 0.000 33.745 27.803 34.483 -0UE H11 H H 0.000 33.697 24.657 32.350 -0UE H12 H H 0.000 32.822 25.922 31.423 -0UE H13 H H 0.000 31.812 26.705 33.564 -0UE H14 H H 0.000 32.849 25.524 34.433 -0UE H15 H H 0.000 30.736 24.923 31.768 -0UE H16 H H 0.000 31.822 23.508 31.557 -0UE H18 H H 0.000 29.491 25.722 32.976 -0UE H19 H H 0.000 28.811 25.758 34.639 -0UE H20 H H 0.000 27.246 25.120 32.651 -0UE H21 H H 0.000 28.094 23.537 32.693 -0UE H22 H H 0.000 27.087 22.059 33.816 -0UE H23 H H 0.000 25.277 22.828 36.046 -0UE H24 H H 0.000 25.091 21.379 35.000 -0UE H25 H H 0.000 25.810 20.501 36.971 -0UE H26 H H 0.000 27.318 20.629 36.003 -0UE H27 H H 0.000 27.957 22.620 37.273 -0UE H28 H H 0.000 26.457 22.473 38.250 -0UE H29 H H 0.000 28.594 21.617 39.238 -0UE H30 H H 0.000 27.157 20.539 39.261 -0UE H31 H H 0.000 28.078 19.137 37.510 -0UE H32 H H 0.000 29.369 19.385 38.734 -0UE H34 H H 0.000 29.501 18.451 34.208 -0UE H35 H H 0.000 29.455 17.843 35.897 -0UE H36 H H 0.000 28.093 18.825 35.259 -0UE H37 H H 0.000 35.520 20.758 37.374 -0UE H38 H H 0.000 36.237 22.284 36.754 -0UE H39 H H 0.000 36.602 21.327 34.785 -0UE H40 H H 0.000 34.841 21.025 34.603 -0UE H41 H H 0.000 35.398 18.944 36.170 -0UE H42 H H 0.000 37.045 19.182 35.494 -0UE H43 H H 0.000 35.798 19.193 33.185 -0UE H44 H H 0.000 34.488 18.377 34.105 -0UE H45 H H 0.000 35.799 16.613 33.278 -0UE H46 H H 0.000 37.338 17.477 33.615 -0UE H47 H H 0.000 36.919 15.739 35.192 -0UE H48 H H 0.000 36.894 17.188 35.944 +0UE FE FE FE FE 3.00 31.857 22.862 36.534 +0UE O11 O11 O OC -1 33.530 22.003 37.252 +0UE O12 O12 O O 0 33.304 24.140 35.817 +0UE O21 O21 O OC -1 31.818 22.501 34.475 +0UE O22 O22 O O 0 30.153 23.862 35.886 +0UE O31 O31 O OC -1 30.469 21.711 37.542 +0UE O32 O32 O O 0 32.055 20.989 35.632 +0UE N11 N11 N NH0 0 34.435 22.938 37.283 +0UE C11 C11 C C 0 34.236 24.086 36.592 +0UE C12 C12 C CH2 0 35.078 25.322 36.830 +0UE C13 C13 C CH2 0 36.241 25.466 35.881 +0UE C14 C14 C C 0 35.889 26.104 34.554 +0UE O13 O13 O O 0 35.934 27.335 34.419 +0UE N12 N12 N NH1 0 35.556 25.291 33.536 +0UE C15 C15 C CH2 0 35.284 25.669 32.152 +0UE C16 C16 C CH2 0 33.853 26.175 31.902 +0UE C18 C18 C CH2 0 32.456 23.970 31.948 +0UE C17 C17 C CH2 0 32.680 25.385 32.487 +0UE C19 C19 C CH2 0 31.185 23.264 32.459 +0UE N21 N21 N NH0 0 30.973 23.316 33.911 +0UE C21 C21 C C 0 30.106 24.011 34.683 +0UE C22 C22 C CH2 0 29.080 24.957 34.097 +0UE C23 C23 C CH2 0 27.784 24.272 33.730 +0UE C24 C24 C C 0 26.971 23.742 34.898 +0UE O23 O23 O O 0 26.782 24.444 35.907 +0UE N22 N22 N NH1 0 26.440 22.509 34.787 +0UE C25 C25 C CH2 0 25.650 21.762 35.763 +0UE C26 C26 C CH2 0 26.288 20.418 36.145 +0UE C27 C27 C CH2 0 27.350 20.475 37.244 +0UE C28 C28 C CH2 0 28.373 19.335 37.268 +0UE C29 C29 C CH2 0 29.676 19.650 38.021 +0UE N31 N31 N NH0 0 30.600 20.458 37.220 +0UE C31 C31 C C 0 31.471 20.102 36.251 +0UE C32 C32 C CH3 0 31.772 18.647 35.935 +0UE C39 C39 C CH2 0 35.563 22.449 38.079 +0UE C40 C40 C CH2 0 36.678 21.832 37.217 +0UE C41 C41 C CH2 0 36.455 20.386 36.761 +0UE C42 C42 C CH2 0 36.087 20.176 35.287 +0UE C43 C43 C CH2 0 36.281 18.757 34.774 +0UE N44 N44 N N32 0 35.081 17.912 34.791 +0UE H2 H2 H H 0 34.505 26.110 36.740 +0UE H3 H3 H H 0 35.418 25.316 37.746 +0UE H4 H4 H H 0 36.929 26.009 36.314 +0UE H5 H5 H H 0 36.627 24.584 35.715 +0UE H6 H6 H H 0 35.479 24.432 33.697 +0UE H7 H7 H H 0 35.914 26.370 31.887 +0UE H8 H8 H H 0 35.446 24.894 31.577 +0UE H9 H9 H H 0 33.791 27.092 32.247 +0UE H10 H10 H H 0 33.717 26.237 30.932 +0UE H11 H11 H H 0 32.411 24.009 30.967 +0UE H12 H12 H H 0 33.230 23.414 32.185 +0UE H13 H13 H H 0 32.803 25.329 33.458 +0UE H14 H14 H H 0 31.861 25.905 32.337 +0UE H15 H15 H H 0 31.232 22.337 32.187 +0UE H16 H16 H H 0 30.428 23.651 32.009 +0UE H18 H18 H H 0 28.888 25.657 34.753 +0UE H19 H19 H H 0 29.446 25.394 33.304 +0UE H20 H20 H H 0 27.991 23.533 33.124 +0UE H21 H21 H H 0 27.230 24.907 33.233 +0UE H22 H22 H H 0 26.552 22.083 34.027 +0UE H23 H23 H H 0 24.765 21.587 35.383 +0UE H24 H24 H H 0 25.522 22.308 36.566 +0UE H25 H25 H H 0 26.685 20.027 35.335 +0UE H26 H26 H H 0 25.576 19.808 36.438 +0UE H27 H27 H H 0 26.891 20.490 38.112 +0UE H28 H28 H H 0 27.834 21.327 37.165 +0UE H29 H29 H H 0 28.607 19.090 36.345 +0UE H30 H30 H H 0 27.958 18.549 37.685 +0UE H31 H31 H H 0 29.460 20.120 38.840 +0UE H32 H32 H H 0 30.099 18.819 38.268 +0UE H34 H34 H H 0 32.438 18.600 35.235 +0UE H35 H35 H H 0 30.963 18.206 35.634 +0UE H36 H36 H H 0 32.107 18.205 36.730 +0UE H37 H37 H H 0 35.939 23.175 38.588 +0UE H38 H38 H H 0 35.251 21.786 38.712 +0UE H39 H39 H H 0 36.811 22.406 36.432 +0UE H40 H40 H H 0 37.512 21.862 37.734 +0UE H41 H41 H H 0 37.279 19.885 36.951 +0UE H42 H42 H H 0 35.749 19.980 37.312 +0UE H43 H43 H H 0 35.145 20.427 35.163 +0UE H44 H44 H H 0 36.626 20.781 34.731 +0UE H45 H45 H H 0 36.992 18.284 35.263 +0UE H46 H46 H H 0 36.580 18.814 33.839 +0UE H47 H47 H H 0 35.309 17.087 34.581 +0UE H48 H48 H H 0 34.518 18.193 34.174 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0UE O11 O(NCC) +0UE O12 O(CCN) +0UE O21 O(NCC) +0UE O22 O(CCN) +0UE O31 O(NCC) +0UE O32 O(CCN) +0UE N11 N(CCHH)(CCO)(O) +0UE C11 C(CCHH)(NCO)(O) +0UE C12 C(CCHH)(CNO)(H)2 +0UE C13 C(CCHH)(CNO)(H)2 +0UE C14 C(CCHH)(NCH)(O) +0UE O13 O(CCN) +0UE N12 N(CCHH)(CCO)(H) +0UE C15 C(CCHH)(NCH)(H)2 +0UE C16 C(CCHH)(CHHN)(H)2 +0UE C18 C(CCHH)(CHHN)(H)2 +0UE C17 C(CCHH)2(H)2 +0UE C19 C(CCHH)(NCO)(H)2 +0UE N21 N(CCHH)(CCO)(O) +0UE C21 C(CCHH)(NCO)(O) +0UE C22 C(CCHH)(CNO)(H)2 +0UE C23 C(CCHH)(CNO)(H)2 +0UE C24 C(CCHH)(NCH)(O) +0UE O23 O(CCN) +0UE N22 N(CCHH)(CCO)(H) +0UE C25 C(CCHH)(NCH)(H)2 +0UE C26 C(CCHH)(CHHN)(H)2 +0UE C27 C(CCHH)2(H)2 +0UE C28 C(CCHH)(CHHN)(H)2 +0UE C29 C(CCHH)(NCO)(H)2 +0UE N31 N(CCHH)(CCO)(O) +0UE C31 C(CH3)(NCO)(O) +0UE C32 C(CNO)(H)3 +0UE C39 C(CCHH)(NCO)(H)2 +0UE C40 C(CCHH)(CHHN)(H)2 +0UE C41 C(CCHH)2(H)2 +0UE C42 C(CCHH)(CHHN)(H)2 +0UE C43 C(CCHH)(NHH)(H)2 +0UE N44 N(CCHH)(H)2 +0UE H2 H(CCCH) +0UE H3 H(CCCH) +0UE H4 H(CCCH) +0UE H5 H(CCCH) +0UE H6 H(NCC) +0UE H7 H(CCHN) +0UE H8 H(CCHN) +0UE H9 H(CCCH) +0UE H10 H(CCCH) +0UE H11 H(CCCH) +0UE H12 H(CCCH) +0UE H13 H(CCCH) +0UE H14 H(CCCH) +0UE H15 H(CCHN) +0UE H16 H(CCHN) +0UE H18 H(CCCH) +0UE H19 H(CCCH) +0UE H20 H(CCCH) +0UE H21 H(CCCH) +0UE H22 H(NCC) +0UE H23 H(CCHN) +0UE H24 H(CCHN) +0UE H25 H(CCCH) +0UE H26 H(CCCH) +0UE H27 H(CCCH) +0UE H28 H(CCCH) +0UE H29 H(CCCH) +0UE H30 H(CCCH) +0UE H31 H(CCHN) +0UE H32 H(CCHN) +0UE H34 H(CCHH) +0UE H35 H(CCHH) +0UE H36 H(CCHH) +0UE H37 H(CCHN) +0UE H38 H(CCHN) +0UE H39 H(CCCH) +0UE H40 H(CCCH) +0UE H41 H(CCCH) +0UE H42 H(CCCH) +0UE H43 H(CCCH) +0UE H44 H(CCCH) +0UE H45 H(CCHN) +0UE H46 H(CCHN) +0UE H47 H(NCH) +0UE H48 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0UE C19 C18 SING 1.512 0.020 1.512 0.020 -0UE C19 N21 SING 1.463 0.018 1.463 0.018 -0UE C18 C17 SING 1.514 0.020 1.514 0.020 -0UE C23 C22 SING 1.520 0.016 1.520 0.016 -0UE C23 C24 SING 1.508 0.012 1.508 0.012 -0UE N21 O21 DOUBLE 1.240 0.020 1.240 0.020 -0UE N21 C21 SING 1.358 0.020 1.358 0.020 -0UE C17 C16 SING 1.514 0.020 1.514 0.020 -0UE C16 C15 SING 1.505 0.020 1.505 0.020 -0UE C15 N12 SING 1.456 0.011 1.456 0.011 -0UE C22 C21 SING 1.486 0.015 1.486 0.015 -0UE C43 C42 SING 1.519 0.015 1.519 0.015 -0UE C43 N44 SING 1.462 0.020 1.462 0.020 -0UE O21 FE SING 1.994 0.020 1.994 0.020 -0UE C42 C41 SING 1.514 0.020 1.514 0.020 -0UE C21 O22 DOUB 1.281 0.020 1.281 0.020 -0UE C24 N22 SING 1.331 0.010 1.331 0.010 -0UE C24 O23 DOUB 1.227 0.017 1.227 0.017 -0UE N22 C25 SING 1.456 0.011 1.456 0.011 -0UE N12 C14 SING 1.331 0.010 1.331 0.010 -0UE O32 C31 DOUB 1.281 0.020 1.281 0.020 -0UE O32 FE SING 2.015 0.020 2.015 0.020 -0UE C32 C31 SING 1.495 0.014 1.495 0.014 -0UE C40 C41 SING 1.514 0.020 1.514 0.020 -0UE C40 C39 SING 1.512 0.020 1.512 0.020 -0UE O22 FE SING 2.015 0.020 2.015 0.020 -0UE C25 C26 SING 1.505 0.020 1.505 0.020 -0UE C31 N31 SING 1.358 0.020 1.358 0.020 -0UE FE O11 SING 1.994 0.020 1.994 0.020 -0UE FE O12 SING 2.015 0.020 2.015 0.020 -0UE FE O31 SING 1.994 0.020 1.994 0.020 -0UE C14 O13 DOUB 1.227 0.017 1.227 0.017 -0UE C14 C13 SING 1.508 0.012 1.508 0.012 -0UE O11 N11 DOUBLE 1.240 0.020 1.240 0.020 -0UE C26 C27 SING 1.514 0.020 1.514 0.020 -0UE C39 N11 SING 1.463 0.018 1.463 0.018 -0UE N11 C11 SING 1.358 0.020 1.358 0.020 -0UE O12 C11 DOUB 1.281 0.020 1.281 0.020 -0UE N31 O31 DOUBLE 1.240 0.020 1.240 0.020 -0UE N31 C29 SING 1.463 0.018 1.463 0.018 -0UE C13 C12 SING 1.520 0.016 1.520 0.016 -0UE C11 C12 SING 1.486 0.015 1.486 0.015 -0UE C27 C28 SING 1.514 0.020 1.514 0.020 -0UE C29 C28 SING 1.512 0.020 1.512 0.020 -0UE C12 H2 SING 1.089 0.010 0.983 0.010 -0UE C12 H3 SING 1.089 0.010 0.983 0.010 -0UE C13 H4 SING 1.089 0.010 0.974 0.018 -0UE C13 H5 SING 1.089 0.010 0.974 0.018 -0UE N12 H6 SING 1.016 0.010 0.870 0.020 -0UE C15 H7 SING 1.089 0.010 0.979 0.018 -0UE C15 H8 SING 1.089 0.010 0.979 0.018 -0UE C16 H9 SING 1.089 0.010 0.978 0.019 -0UE C16 H10 SING 1.089 0.010 0.978 0.019 -0UE C18 H11 SING 1.089 0.010 0.978 0.019 -0UE C18 H12 SING 1.089 0.010 0.978 0.019 -0UE C17 H13 SING 1.089 0.010 0.982 0.020 -0UE C17 H14 SING 1.089 0.010 0.982 0.020 -0UE C19 H15 SING 1.089 0.010 0.970 0.010 -0UE C19 H16 SING 1.089 0.010 0.970 0.010 -0UE C22 H18 SING 1.089 0.010 0.983 0.010 -0UE C22 H19 SING 1.089 0.010 0.983 0.010 -0UE C23 H20 SING 1.089 0.010 0.974 0.018 -0UE C23 H21 SING 1.089 0.010 0.974 0.018 -0UE N22 H22 SING 1.016 0.010 0.870 0.020 -0UE C25 H23 SING 1.089 0.010 0.979 0.018 -0UE C25 H24 SING 1.089 0.010 0.979 0.018 -0UE C26 H25 SING 1.089 0.010 0.978 0.019 -0UE C26 H26 SING 1.089 0.010 0.978 0.019 -0UE C27 H27 SING 1.089 0.010 0.982 0.020 -0UE C27 H28 SING 1.089 0.010 0.982 0.020 -0UE C28 H29 SING 1.089 0.010 0.978 0.019 -0UE C28 H30 SING 1.089 0.010 0.978 0.019 -0UE C29 H31 SING 1.089 0.010 0.970 0.010 -0UE C29 H32 SING 1.089 0.010 0.970 0.010 -0UE C32 H34 SING 1.089 0.010 0.969 0.020 -0UE C32 H35 SING 1.089 0.010 0.969 0.020 -0UE C32 H36 SING 1.089 0.010 0.969 0.020 -0UE C39 H37 SING 1.089 0.010 0.970 0.010 -0UE C39 H38 SING 1.089 0.010 0.970 0.010 -0UE C40 H39 SING 1.089 0.010 0.978 0.019 -0UE C40 H40 SING 1.089 0.010 0.978 0.019 -0UE C41 H41 SING 1.089 0.010 0.982 0.020 -0UE C41 H42 SING 1.089 0.010 0.982 0.020 -0UE C42 H43 SING 1.089 0.010 0.978 0.019 -0UE C42 H44 SING 1.089 0.010 0.978 0.019 -0UE C43 H45 SING 1.089 0.010 0.979 0.012 -0UE C43 H46 SING 1.089 0.010 0.979 0.012 -0UE N44 H47 SING 1.036 0.016 0.901 0.020 -0UE N44 H48 SING 1.036 0.016 0.901 0.020 +0UE O21 FE SING n 2.04 0.08 2.04 0.08 +0UE O32 FE SING n 2.04 0.08 2.04 0.08 +0UE O22 FE SING n 2.04 0.08 2.04 0.08 +0UE FE O11 SING n 2.04 0.08 2.04 0.08 +0UE FE O12 SING n 2.04 0.08 2.04 0.08 +0UE FE O31 SING n 2.04 0.08 2.04 0.08 +0UE C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE C19 N21 SINGLE n 1.455 0.0111 1.455 0.0111 +0UE C18 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE C22 C23 SINGLE n 1.500 0.0200 1.500 0.0200 +0UE C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 +0UE O21 N21 SINGLE n 1.298 0.0200 1.298 0.0200 +0UE N21 C21 SINGLE n 1.336 0.0134 1.336 0.0134 +0UE C16 C17 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE C15 C16 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE N12 C15 SINGLE n 1.456 0.0106 1.456 0.0106 +0UE C21 C22 SINGLE n 1.508 0.0100 1.508 0.0100 +0UE C42 C43 SINGLE n 1.513 0.0142 1.513 0.0142 +0UE C43 N44 SINGLE n 1.467 0.0200 1.467 0.0200 +0UE C41 C42 SINGLE n 1.524 0.0122 1.524 0.0122 +0UE O22 C21 DOUBLE n 1.213 0.0113 1.213 0.0113 +0UE C24 N22 SINGLE n 1.338 0.0100 1.338 0.0100 +0UE C24 O23 DOUBLE n 1.234 0.0183 1.234 0.0183 +0UE N22 C25 SINGLE n 1.456 0.0106 1.456 0.0106 +0UE C14 N12 SINGLE n 1.338 0.0100 1.338 0.0100 +0UE O32 C31 DOUBLE n 1.229 0.0152 1.229 0.0152 +0UE C31 C32 SINGLE n 1.503 0.0198 1.503 0.0198 +0UE C40 C41 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE C39 C40 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE C25 C26 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE N31 C31 SINGLE n 1.336 0.0134 1.336 0.0134 +0UE C14 O13 DOUBLE n 1.234 0.0183 1.234 0.0183 +0UE C13 C14 SINGLE n 1.511 0.0100 1.511 0.0100 +0UE O11 N11 SINGLE n 1.298 0.0200 1.298 0.0200 +0UE C26 C27 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE N11 C39 SINGLE n 1.455 0.0111 1.455 0.0111 +0UE N11 C11 SINGLE n 1.336 0.0134 1.336 0.0134 +0UE O12 C11 DOUBLE n 1.213 0.0113 1.213 0.0113 +0UE O31 N31 SINGLE n 1.298 0.0200 1.298 0.0200 +0UE C29 N31 SINGLE n 1.455 0.0111 1.455 0.0111 +0UE C12 C13 SINGLE n 1.500 0.0200 1.500 0.0200 +0UE C11 C12 SINGLE n 1.508 0.0100 1.508 0.0100 +0UE C27 C28 SINGLE n 1.525 0.0102 1.525 0.0102 +0UE C28 C29 SINGLE n 1.521 0.0200 1.521 0.0200 +0UE C12 H2 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C12 H3 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C13 H4 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C13 H5 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE N12 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +0UE C15 H7 SINGLE n 1.092 0.0100 0.979 0.0175 +0UE C15 H8 SINGLE n 1.092 0.0100 0.979 0.0175 +0UE C16 H9 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C16 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C18 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C18 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C17 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C17 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C19 H15 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C19 H16 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C22 H18 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C22 H19 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C23 H20 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE C23 H21 SINGLE n 1.092 0.0100 0.978 0.0151 +0UE N22 H22 SINGLE n 1.013 0.0120 0.874 0.0200 +0UE C25 H23 SINGLE n 1.092 0.0100 0.979 0.0175 +0UE C25 H24 SINGLE n 1.092 0.0100 0.979 0.0175 +0UE C26 H25 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C26 H26 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C27 H27 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C27 H28 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C28 H29 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C28 H30 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C29 H31 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C29 H32 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C32 H34 SINGLE n 1.092 0.0100 0.969 0.0173 +0UE C32 H35 SINGLE n 1.092 0.0100 0.969 0.0173 +0UE C32 H36 SINGLE n 1.092 0.0100 0.969 0.0173 +0UE C39 H37 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C39 H38 SINGLE n 1.092 0.0100 0.965 0.0200 +0UE C40 H39 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C40 H40 SINGLE n 1.092 0.0100 0.982 0.0161 +0UE C41 H41 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C41 H42 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C42 H43 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C42 H44 SINGLE n 1.092 0.0100 0.982 0.0163 +0UE C43 H45 SINGLE n 1.092 0.0100 0.983 0.0200 +0UE C43 H46 SINGLE n 1.092 0.0100 0.983 0.0200 +0UE N44 H47 SINGLE n 1.018 0.0520 0.881 0.0200 +0UE N44 H48 SINGLE n 1.018 0.0520 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -211,195 +302,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0UE O21 FE O32 90.000 3.00 -0UE O21 FE O32 180.000 3.00 -0UE O21 FE O22 90.000 3.00 -0UE O21 FE O22 180.000 3.00 -0UE O21 FE O11 90.000 3.00 -0UE O21 FE O11 180.000 3.00 -0UE O21 FE O12 90.000 3.00 -0UE O21 FE O12 180.000 3.00 -0UE O21 FE O31 90.000 3.00 -0UE O21 FE O31 180.000 3.00 -0UE O32 FE O22 90.000 3.00 -0UE O32 FE O22 180.000 3.00 -0UE O32 FE O11 90.000 3.00 -0UE O32 FE O11 180.000 3.00 -0UE O32 FE O12 90.000 3.00 -0UE O32 FE O12 180.000 3.00 -0UE O32 FE O31 90.000 3.00 -0UE O32 FE O31 180.000 3.00 -0UE O22 FE O11 90.000 3.00 -0UE O22 FE O11 180.000 3.00 -0UE O22 FE O12 90.000 3.00 -0UE O22 FE O12 180.000 3.00 -0UE O22 FE O31 90.000 3.00 -0UE O22 FE O31 180.000 3.00 -0UE O11 FE O12 90.000 3.00 -0UE O11 FE O12 180.000 3.00 -0UE O11 FE O31 90.000 3.00 -0UE O11 FE O31 180.000 3.00 -0UE O12 FE O31 90.000 3.00 -0UE O12 FE O31 180.000 3.00 -0UE FE O11 N11 106.917 3.00 -0UE FE O12 C11 106.917 3.00 -0UE N21 O21 FE 106.917 3.00 -0UE C21 O22 FE 106.917 3.00 -0UE FE O31 N31 106.917 3.00 -0UE C31 O32 FE 106.917 3.00 -0UE O11 N11 C39 121.325 3.00 -0UE O11 N11 C11 108.784 3.00 -0UE C39 N11 C11 129.891 2.83 -0UE N11 C11 O12 110.464 1.46 -0UE N11 C11 C12 127.981 2.06 -0UE O12 C11 C12 121.554 2.01 -0UE C13 C12 C11 112.145 1.16 -0UE C13 C12 H2 109.037 1.09 -0UE C13 C12 H3 109.037 1.09 -0UE C11 C12 H2 108.890 0.48 -0UE C11 C12 H3 108.890 0.48 -0UE H2 C12 H3 107.727 0.16 -0UE C14 C13 C12 112.689 0.79 -0UE C14 C13 H4 108.816 1.12 -0UE C14 C13 H5 108.816 1.12 -0UE C12 C13 H4 109.028 1.29 -0UE C12 C13 H5 109.028 1.29 -0UE H4 C13 H5 107.799 1.12 -0UE N12 C14 O13 121.677 0.98 -0UE N12 C14 C13 116.395 0.88 -0UE O13 C14 C13 121.928 1.13 -0UE C15 N12 C14 123.605 1.82 -0UE C15 N12 H6 118.179 2.04 -0UE C14 N12 H6 118.216 2.69 -0UE C16 C15 N12 112.284 1.40 -0UE C16 C15 H7 109.333 0.97 -0UE C16 C15 H8 109.333 0.97 -0UE N12 C15 H7 109.038 0.81 -0UE N12 C15 H8 109.038 0.81 -0UE H7 C15 H8 107.950 1.25 -0UE C17 C16 C15 114.400 3.00 -0UE C17 C16 H9 109.010 1.36 -0UE C17 C16 H10 109.010 1.36 -0UE C15 C16 H9 108.764 1.73 -0UE C15 C16 H10 108.764 1.73 -0UE H9 C16 H10 107.919 1.41 -0UE C19 C18 C17 113.038 3.00 -0UE C19 C18 H11 108.567 0.59 -0UE C19 C18 H12 108.567 0.59 -0UE C17 C18 H11 109.010 1.36 -0UE C17 C18 H12 109.010 1.36 -0UE H11 C18 H12 107.919 1.41 -0UE C18 C17 C16 113.987 2.82 -0UE C18 C17 H13 108.737 1.17 -0UE C18 C17 H14 108.737 1.17 -0UE C16 C17 H13 108.737 1.17 -0UE C16 C17 H14 108.737 1.17 -0UE H13 C17 H14 107.745 1.36 -0UE C18 C19 N21 112.087 0.76 -0UE C18 C19 H15 109.358 0.29 -0UE C18 C19 H16 109.358 0.29 -0UE N21 C19 H15 108.977 0.39 -0UE N21 C19 H16 108.977 0.39 -0UE H15 C19 H16 107.986 1.21 -0UE C19 N21 O21 121.325 3.00 -0UE C19 N21 C21 129.891 2.83 -0UE O21 N21 C21 108.784 3.00 -0UE N21 C21 C22 127.981 2.06 -0UE N21 C21 O22 110.464 1.46 -0UE C22 C21 O22 121.554 2.01 -0UE C23 C22 C21 112.145 1.16 -0UE C23 C22 H18 109.037 1.09 -0UE C23 C22 H19 109.037 1.09 -0UE C21 C22 H18 108.890 0.48 -0UE C21 C22 H19 108.890 0.48 -0UE H18 C22 H19 107.727 0.16 -0UE C22 C23 C24 112.689 0.79 -0UE C22 C23 H20 109.028 1.29 -0UE C22 C23 H21 109.028 1.29 -0UE C24 C23 H20 108.816 1.12 -0UE C24 C23 H21 108.816 1.12 -0UE H20 C23 H21 107.799 1.12 -0UE C23 C24 N22 116.395 0.88 -0UE C23 C24 O23 121.928 1.13 -0UE N22 C24 O23 121.677 0.98 -0UE C24 N22 C25 123.605 1.82 -0UE C24 N22 H22 118.216 2.69 -0UE C25 N22 H22 118.179 2.04 -0UE N22 C25 C26 112.284 1.40 -0UE N22 C25 H23 109.038 0.81 -0UE N22 C25 H24 109.038 0.81 -0UE C26 C25 H23 109.333 0.97 -0UE C26 C25 H24 109.333 0.97 -0UE H23 C25 H24 107.950 1.25 -0UE C25 C26 C27 114.400 3.00 -0UE C25 C26 H25 108.764 1.73 -0UE C25 C26 H26 108.764 1.73 -0UE C27 C26 H25 109.010 1.36 -0UE C27 C26 H26 109.010 1.36 -0UE H25 C26 H26 107.919 1.41 -0UE C26 C27 C28 113.987 2.82 -0UE C26 C27 H27 108.737 1.17 -0UE C26 C27 H28 108.737 1.17 -0UE C28 C27 H27 108.737 1.17 -0UE C28 C27 H28 108.737 1.17 -0UE H27 C27 H28 107.745 1.36 -0UE C27 C28 C29 113.038 3.00 -0UE C27 C28 H29 109.010 1.36 -0UE C27 C28 H30 109.010 1.36 -0UE C29 C28 H29 108.567 0.59 -0UE C29 C28 H30 108.567 0.59 -0UE H29 C28 H30 107.919 1.41 -0UE N31 C29 C28 112.087 0.76 -0UE N31 C29 H31 108.977 0.39 -0UE N31 C29 H32 108.977 0.39 -0UE C28 C29 H31 109.358 0.29 -0UE C28 C29 H32 109.358 0.29 -0UE H31 C29 H32 107.986 1.21 -0UE C31 N31 O31 108.784 3.00 -0UE C31 N31 C29 129.891 2.83 -0UE O31 N31 C29 121.325 3.00 -0UE O32 C31 C32 121.420 1.20 -0UE O32 C31 N31 110.464 1.46 -0UE C32 C31 N31 128.116 2.06 -0UE C31 C32 H34 109.474 1.80 -0UE C31 C32 H35 109.474 1.80 -0UE C31 C32 H36 109.474 1.80 -0UE H34 C32 H35 109.414 1.99 -0UE H34 C32 H36 109.414 1.99 -0UE H35 C32 H36 109.414 1.99 -0UE C40 C39 N11 112.087 0.76 -0UE C40 C39 H37 109.358 0.29 -0UE C40 C39 H38 109.358 0.29 -0UE N11 C39 H37 108.977 0.39 -0UE N11 C39 H38 108.977 0.39 -0UE H37 C39 H38 107.986 1.21 -0UE C41 C40 C39 113.038 3.00 -0UE C41 C40 H39 109.010 1.36 -0UE C41 C40 H40 109.010 1.36 -0UE C39 C40 H39 108.567 0.59 -0UE C39 C40 H40 108.567 0.59 -0UE H39 C40 H40 107.919 1.41 -0UE C42 C41 C40 113.987 2.82 -0UE C42 C41 H41 108.737 1.17 -0UE C42 C41 H42 108.737 1.17 -0UE C40 C41 H41 108.737 1.17 -0UE C40 C41 H42 108.737 1.17 -0UE H41 C41 H42 107.745 1.36 -0UE C43 C42 C41 113.533 1.40 -0UE C43 C42 H43 108.742 0.53 -0UE C43 C42 H44 108.742 0.53 -0UE C41 C42 H43 109.010 1.36 -0UE C41 C42 H44 109.010 1.36 -0UE H43 C42 H44 107.919 1.41 -0UE C42 C43 N44 113.884 2.99 -0UE C42 C43 H45 108.696 0.72 -0UE C42 C43 H46 108.696 0.72 -0UE N44 C43 H45 109.044 0.95 -0UE N44 C43 H46 109.044 0.95 -0UE H45 C43 H46 107.827 0.70 -0UE C43 N44 H47 109.555 3.00 -0UE C43 N44 H48 109.555 3.00 -0UE H47 N44 H48 109.872 3.00 +0UE FE O21 N21 109.47 5.0 +0UE FE O32 C31 109.47 5.0 +0UE FE O22 C21 109.47 5.0 +0UE FE O11 N11 109.47 5.0 +0UE FE O12 C11 109.47 5.0 +0UE FE O31 N31 109.47 5.0 +0UE O11 N11 C39 114.858 2.93 +0UE O11 N11 C11 122.663 1.50 +0UE C39 N11 C11 122.479 3.00 +0UE N11 C11 O12 122.427 1.73 +0UE N11 C11 C12 115.521 2.25 +0UE O12 C11 C12 122.052 1.50 +0UE C13 C12 C11 112.367 2.10 +0UE C13 C12 H2 108.920 1.50 +0UE C13 C12 H3 108.920 1.50 +0UE C11 C12 H2 109.087 1.50 +0UE C11 C12 H3 109.087 1.50 +0UE H2 C12 H3 107.827 1.56 +0UE C14 C13 C12 113.572 2.35 +0UE C14 C13 H4 108.933 1.50 +0UE C14 C13 H5 108.933 1.50 +0UE C12 C13 H4 108.920 1.50 +0UE C12 C13 H5 108.920 1.50 +0UE H4 C13 H5 107.827 1.56 +0UE N12 C14 O13 121.672 1.50 +0UE N12 C14 C13 116.724 2.00 +0UE O13 C14 C13 121.605 1.50 +0UE C15 N12 C14 124.354 3.00 +0UE C15 N12 H6 118.140 3.00 +0UE C14 N12 H6 117.506 3.00 +0UE C16 C15 N12 112.594 1.78 +0UE C16 C15 H7 109.172 2.35 +0UE C16 C15 H8 109.172 2.35 +0UE N12 C15 H7 108.989 1.50 +0UE N12 C15 H8 108.989 1.50 +0UE H7 C15 H8 107.932 1.94 +0UE C17 C16 C15 113.186 3.00 +0UE C17 C16 H9 108.993 1.92 +0UE C17 C16 H10 108.993 1.92 +0UE C15 C16 H9 108.991 1.50 +0UE C15 C16 H10 108.991 1.50 +0UE H9 C16 H10 107.958 2.23 +0UE C19 C18 C17 113.694 1.50 +0UE C19 C18 H11 108.518 1.50 +0UE C19 C18 H12 108.518 1.50 +0UE C17 C18 H11 108.993 1.92 +0UE C17 C18 H12 108.993 1.92 +0UE H11 C18 H12 107.958 2.23 +0UE C18 C17 C16 113.616 3.00 +0UE C18 C17 H13 108.819 1.50 +0UE C18 C17 H14 108.819 1.50 +0UE C16 C17 H13 108.819 1.50 +0UE C16 C17 H14 108.819 1.50 +0UE H13 C17 H14 107.566 1.82 +0UE C18 C19 N21 112.266 2.83 +0UE C18 C19 H15 109.148 1.50 +0UE C18 C19 H16 109.148 1.50 +0UE N21 C19 H15 109.678 1.50 +0UE N21 C19 H16 109.678 1.50 +0UE H15 C19 H16 108.421 1.50 +0UE C19 N21 O21 114.858 2.93 +0UE C19 N21 C21 122.479 3.00 +0UE O21 N21 C21 122.663 1.50 +0UE N21 C21 C22 115.521 2.25 +0UE N21 C21 O22 122.427 1.73 +0UE C22 C21 O22 122.052 1.50 +0UE C23 C22 C21 112.367 2.10 +0UE C23 C22 H18 108.920 1.50 +0UE C23 C22 H19 108.920 1.50 +0UE C21 C22 H18 109.087 1.50 +0UE C21 C22 H19 109.087 1.50 +0UE H18 C22 H19 107.827 1.56 +0UE C22 C23 C24 113.572 2.35 +0UE C22 C23 H20 108.920 1.50 +0UE C22 C23 H21 108.920 1.50 +0UE C24 C23 H20 108.933 1.50 +0UE C24 C23 H21 108.933 1.50 +0UE H20 C23 H21 107.827 1.56 +0UE C23 C24 N22 116.724 2.00 +0UE C23 C24 O23 121.605 1.50 +0UE N22 C24 O23 121.672 1.50 +0UE C24 N22 C25 124.354 3.00 +0UE C24 N22 H22 117.506 3.00 +0UE C25 N22 H22 118.140 3.00 +0UE N22 C25 C26 112.594 1.78 +0UE N22 C25 H23 108.989 1.50 +0UE N22 C25 H24 108.989 1.50 +0UE C26 C25 H23 109.172 2.35 +0UE C26 C25 H24 109.172 2.35 +0UE H23 C25 H24 107.932 1.94 +0UE C25 C26 C27 113.186 3.00 +0UE C25 C26 H25 108.991 1.50 +0UE C25 C26 H26 108.991 1.50 +0UE C27 C26 H25 108.993 1.92 +0UE C27 C26 H26 108.993 1.92 +0UE H25 C26 H26 107.958 2.23 +0UE C26 C27 C28 113.616 3.00 +0UE C26 C27 H27 108.819 1.50 +0UE C26 C27 H28 108.819 1.50 +0UE C28 C27 H27 108.819 1.50 +0UE C28 C27 H28 108.819 1.50 +0UE H27 C27 H28 107.566 1.82 +0UE C27 C28 C29 113.694 1.50 +0UE C27 C28 H29 108.993 1.92 +0UE C27 C28 H30 108.993 1.92 +0UE C29 C28 H29 108.518 1.50 +0UE C29 C28 H30 108.518 1.50 +0UE H29 C28 H30 107.958 2.23 +0UE N31 C29 C28 112.266 2.83 +0UE N31 C29 H31 109.678 1.50 +0UE N31 C29 H32 109.678 1.50 +0UE C28 C29 H31 109.148 1.50 +0UE C28 C29 H32 109.148 1.50 +0UE H31 C29 H32 108.421 1.50 +0UE C31 N31 O31 122.663 1.50 +0UE C31 N31 C29 122.479 3.00 +0UE O31 N31 C29 114.858 2.93 +0UE O32 C31 C32 122.227 1.50 +0UE O32 C31 N31 122.404 1.73 +0UE C32 C31 N31 115.369 3.00 +0UE C31 C32 H34 109.439 1.50 +0UE C31 C32 H35 109.439 1.50 +0UE C31 C32 H36 109.439 1.50 +0UE H34 C32 H35 109.363 2.66 +0UE H34 C32 H36 109.363 2.66 +0UE H35 C32 H36 109.363 2.66 +0UE C40 C39 N11 112.266 2.83 +0UE C40 C39 H37 109.148 1.50 +0UE C40 C39 H38 109.148 1.50 +0UE N11 C39 H37 109.678 1.50 +0UE N11 C39 H38 109.678 1.50 +0UE H37 C39 H38 108.421 1.50 +0UE C41 C40 C39 113.694 1.50 +0UE C41 C40 H39 108.993 1.92 +0UE C41 C40 H40 108.993 1.92 +0UE C39 C40 H39 108.518 1.50 +0UE C39 C40 H40 108.518 1.50 +0UE H39 C40 H40 107.958 2.23 +0UE C42 C41 C40 113.616 3.00 +0UE C42 C41 H41 108.819 1.50 +0UE C42 C41 H42 108.819 1.50 +0UE C40 C41 H41 108.819 1.50 +0UE C40 C41 H42 108.819 1.50 +0UE H41 C41 H42 107.566 1.82 +0UE C43 C42 C41 113.406 1.50 +0UE C43 C42 H43 108.846 1.54 +0UE C43 C42 H44 108.846 1.54 +0UE C41 C42 H43 108.993 1.92 +0UE C41 C42 H44 108.993 1.92 +0UE H43 C42 H44 107.958 2.23 +0UE C42 C43 N44 114.066 3.00 +0UE C42 C43 H45 109.277 3.00 +0UE C42 C43 H46 109.277 3.00 +0UE N44 C43 H45 108.448 3.00 +0UE N44 C43 H46 108.448 3.00 +0UE H45 C43 H46 107.705 3.00 +0UE C43 N44 H47 109.340 3.00 +0UE C43 N44 H48 109.340 3.00 +0UE H47 N44 H48 108.079 3.00 +0UE O31 FE O11 90.016 6.122 +0UE O31 FE O12 180.0 10.177 +0UE O31 FE O21 90.016 6.122 +0UE O31 FE O22 90.016 6.122 +0UE O31 FE O32 90.016 6.122 +0UE O11 FE O12 90.016 6.122 +0UE O11 FE O21 90.016 6.122 +0UE O11 FE O22 180.0 10.177 +0UE O11 FE O32 90.016 6.122 +0UE O12 FE O21 90.016 6.122 +0UE O12 FE O22 90.016 6.122 +0UE O12 FE O32 90.016 6.122 +0UE O21 FE O22 90.016 6.122 +0UE O21 FE O32 180.0 10.177 +0UE O22 FE O32 90.016 6.122 loop_ _chem_comp_tor.comp_id @@ -411,279 +487,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0UE other_tor_1 O21 FE O11 N11 90.000 10.00 1 -0UE sp2_sp2_1 C11 N11 O11 FE 0.000 5.00 2 -0UE sp2_sp2_2 C39 N11 O11 FE 180.000 5.00 2 -0UE sp2_sp2_3 O12 C11 N11 O11 0.000 5.00 2 -0UE sp2_sp2_4 O12 C11 N11 C39 180.000 5.00 2 -0UE sp2_sp2_5 C12 C11 N11 O11 180.000 5.00 2 -0UE sp2_sp2_6 C12 C11 N11 C39 0.000 5.00 2 -0UE sp2_sp2_7 N11 C11 O12 FE 0.000 5.00 2 -0UE sp2_sp2_8 C12 C11 O12 FE 180.000 5.00 2 -0UE other_tor_2 O32 FE O21 N21 90.000 10.00 1 -0UE sp2_sp2_9 C21 N21 O21 FE 0.000 5.00 2 -0UE sp2_sp2_10 C19 N21 O21 FE 180.000 5.00 2 -0UE sp2_sp2_11 O22 C21 N21 O21 0.000 5.00 2 -0UE sp2_sp2_12 O22 C21 N21 C19 180.000 5.00 2 -0UE sp2_sp2_13 C22 C21 N21 O21 180.000 5.00 2 -0UE sp2_sp2_14 C22 C21 N21 C19 0.000 5.00 2 -0UE sp2_sp2_15 N21 C21 O22 FE 0.000 5.00 2 -0UE sp2_sp2_16 C22 C21 O22 FE 180.000 5.00 2 -0UE other_tor_3 O21 FE O32 C31 90.000 10.00 1 -0UE sp2_sp2_17 N31 C31 O32 FE 0.000 5.00 2 -0UE sp2_sp2_18 C32 C31 O32 FE 180.000 5.00 2 -0UE sp2_sp2_19 O32 C31 N31 O31 0.000 5.00 2 -0UE sp2_sp2_20 O32 C31 N31 C29 180.000 5.00 2 -0UE sp2_sp2_21 C32 C31 N31 O31 180.000 5.00 2 -0UE sp2_sp2_22 C32 C31 N31 C29 0.000 5.00 2 -0UE sp2_sp2_23 C31 N31 O31 FE 0.000 5.00 2 -0UE sp2_sp2_24 C29 N31 O31 FE 180.000 5.00 2 -0UE sp3_sp3_1 C17 C18 C19 N21 180.000 10.00 3 -0UE sp3_sp3_2 C17 C18 C19 H15 -60.000 10.00 3 -0UE sp3_sp3_3 C17 C18 C19 H16 60.000 10.00 3 -0UE sp3_sp3_4 H11 C18 C19 N21 60.000 10.00 3 -0UE sp3_sp3_5 H11 C18 C19 H15 180.000 10.00 3 -0UE sp3_sp3_6 H11 C18 C19 H16 -60.000 10.00 3 -0UE sp3_sp3_7 H12 C18 C19 N21 -60.000 10.00 3 -0UE sp3_sp3_8 H12 C18 C19 H15 60.000 10.00 3 -0UE sp3_sp3_9 H12 C18 C19 H16 180.000 10.00 3 -0UE sp2_sp3_1 O21 N21 C19 H15 150.000 10.00 6 -0UE sp2_sp3_2 O21 N21 C19 C18 -90.000 10.00 6 -0UE sp2_sp3_3 O21 N21 C19 H16 30.000 10.00 6 -0UE sp2_sp3_4 C21 N21 C19 H15 -30.000 10.00 6 -0UE sp2_sp3_5 C21 N21 C19 C18 90.000 10.00 6 -0UE sp2_sp3_6 C21 N21 C19 H16 -150.000 10.00 6 -0UE sp3_sp3_10 C16 C17 C18 C19 180.000 10.00 3 -0UE sp3_sp3_11 C16 C17 C18 H11 -60.000 10.00 3 -0UE sp3_sp3_12 C16 C17 C18 H12 60.000 10.00 3 -0UE sp3_sp3_13 H13 C17 C18 C19 60.000 10.00 3 -0UE sp3_sp3_14 H13 C17 C18 H11 180.000 10.00 3 -0UE sp3_sp3_15 H13 C17 C18 H12 -60.000 10.00 3 -0UE sp3_sp3_16 H14 C17 C18 C19 -60.000 10.00 3 -0UE sp3_sp3_17 H14 C17 C18 H11 60.000 10.00 3 -0UE sp3_sp3_18 H14 C17 C18 H12 180.000 10.00 3 -0UE sp3_sp3_19 C21 C22 C23 C24 180.000 10.00 3 -0UE sp3_sp3_20 C21 C22 C23 H20 -60.000 10.00 3 -0UE sp3_sp3_21 C21 C22 C23 H21 60.000 10.00 3 -0UE sp3_sp3_22 H18 C22 C23 C24 60.000 10.00 3 -0UE sp3_sp3_23 H18 C22 C23 H20 180.000 10.00 3 -0UE sp3_sp3_24 H18 C22 C23 H21 -60.000 10.00 3 -0UE sp3_sp3_25 H19 C22 C23 C24 -60.000 10.00 3 -0UE sp3_sp3_26 H19 C22 C23 H20 60.000 10.00 3 -0UE sp3_sp3_27 H19 C22 C23 H21 180.000 10.00 3 -0UE sp2_sp3_7 N22 C24 C23 H20 0.000 10.00 6 -0UE sp2_sp3_8 N22 C24 C23 C22 120.000 10.00 6 -0UE sp2_sp3_9 N22 C24 C23 H21 -120.000 10.00 6 -0UE sp2_sp3_10 O23 C24 C23 H20 180.000 10.00 6 -0UE sp2_sp3_11 O23 C24 C23 C22 -60.000 10.00 6 -0UE sp2_sp3_12 O23 C24 C23 H21 60.000 10.00 6 -0UE sp3_sp3_28 C15 C16 C17 C18 180.000 10.00 3 -0UE sp3_sp3_29 C15 C16 C17 H13 -60.000 10.00 3 -0UE sp3_sp3_30 C15 C16 C17 H14 60.000 10.00 3 -0UE sp3_sp3_31 H9 C16 C17 C18 60.000 10.00 3 -0UE sp3_sp3_32 H9 C16 C17 H13 180.000 10.00 3 -0UE sp3_sp3_33 H9 C16 C17 H14 -60.000 10.00 3 -0UE sp3_sp3_34 H10 C16 C17 C18 -60.000 10.00 3 -0UE sp3_sp3_35 H10 C16 C17 H13 60.000 10.00 3 -0UE sp3_sp3_36 H10 C16 C17 H14 180.000 10.00 3 -0UE sp3_sp3_37 N12 C15 C16 C17 180.000 10.00 3 -0UE sp3_sp3_38 N12 C15 C16 H9 -60.000 10.00 3 -0UE sp3_sp3_39 N12 C15 C16 H10 60.000 10.00 3 -0UE sp3_sp3_40 H7 C15 C16 C17 60.000 10.00 3 -0UE sp3_sp3_41 H7 C15 C16 H9 180.000 10.00 3 -0UE sp3_sp3_42 H7 C15 C16 H10 -60.000 10.00 3 -0UE sp3_sp3_43 H8 C15 C16 C17 -60.000 10.00 3 -0UE sp3_sp3_44 H8 C15 C16 H9 60.000 10.00 3 -0UE sp3_sp3_45 H8 C15 C16 H10 180.000 10.00 3 -0UE sp2_sp3_13 C14 N12 C15 H7 0.000 10.00 6 -0UE sp2_sp3_14 C14 N12 C15 C16 120.000 10.00 6 -0UE sp2_sp3_15 C14 N12 C15 H8 -120.000 10.00 6 -0UE sp2_sp3_16 H6 N12 C15 H7 180.000 10.00 6 -0UE sp2_sp3_17 H6 N12 C15 C16 -60.000 10.00 6 -0UE sp2_sp3_18 H6 N12 C15 H8 60.000 10.00 6 -0UE sp2_sp3_19 N21 C21 C22 H18 150.000 10.00 6 -0UE sp2_sp3_20 N21 C21 C22 C23 -90.000 10.00 6 -0UE sp2_sp3_21 N21 C21 C22 H19 30.000 10.00 6 -0UE sp2_sp3_22 O22 C21 C22 H18 -30.000 10.00 6 -0UE sp2_sp3_23 O22 C21 C22 C23 90.000 10.00 6 -0UE sp2_sp3_24 O22 C21 C22 H19 -150.000 10.00 6 -0UE sp3_sp3_46 C41 C42 C43 N44 180.000 10.00 3 -0UE sp3_sp3_47 C41 C42 C43 H45 -60.000 10.00 3 -0UE sp3_sp3_48 C41 C42 C43 H46 60.000 10.00 3 -0UE sp3_sp3_49 H43 C42 C43 N44 60.000 10.00 3 -0UE sp3_sp3_50 H43 C42 C43 H45 180.000 10.00 3 -0UE sp3_sp3_51 H43 C42 C43 H46 -60.000 10.00 3 -0UE sp3_sp3_52 H44 C42 C43 N44 -60.000 10.00 3 -0UE sp3_sp3_53 H44 C42 C43 H45 60.000 10.00 3 -0UE sp3_sp3_54 H44 C42 C43 H46 180.000 10.00 3 -0UE sp3_sp3_55 C42 C43 N44 H47 180.000 10.00 3 -0UE sp3_sp3_56 C42 C43 N44 H48 -60.000 10.00 3 -0UE sp3_sp3_57 H45 C43 N44 H47 60.000 10.00 3 -0UE sp3_sp3_58 H45 C43 N44 H48 180.000 10.00 3 -0UE sp3_sp3_59 H46 C43 N44 H47 -60.000 10.00 3 -0UE sp3_sp3_60 H46 C43 N44 H48 60.000 10.00 3 -0UE sp3_sp3_61 C40 C41 C42 C43 180.000 10.00 3 -0UE sp3_sp3_62 C40 C41 C42 H43 -60.000 10.00 3 -0UE sp3_sp3_63 C40 C41 C42 H44 60.000 10.00 3 -0UE sp3_sp3_64 H41 C41 C42 C43 60.000 10.00 3 -0UE sp3_sp3_65 H41 C41 C42 H43 180.000 10.00 3 -0UE sp3_sp3_66 H41 C41 C42 H44 -60.000 10.00 3 -0UE sp3_sp3_67 H42 C41 C42 C43 -60.000 10.00 3 -0UE sp3_sp3_68 H42 C41 C42 H43 60.000 10.00 3 -0UE sp3_sp3_69 H42 C41 C42 H44 180.000 10.00 3 -0UE sp2_sp2_25 C23 C24 N22 C25 180.000 5.00 2 -0UE sp2_sp2_26 C23 C24 N22 H22 0.000 5.00 2 -0UE sp2_sp2_27 O23 C24 N22 C25 0.000 5.00 2 -0UE sp2_sp2_28 O23 C24 N22 H22 180.000 5.00 2 -0UE sp2_sp3_25 C24 N22 C25 H23 0.000 10.00 6 -0UE sp2_sp3_26 C24 N22 C25 C26 120.000 10.00 6 -0UE sp2_sp3_27 C24 N22 C25 H24 -120.000 10.00 6 -0UE sp2_sp3_28 H22 N22 C25 H23 180.000 10.00 6 -0UE sp2_sp3_29 H22 N22 C25 C26 -60.000 10.00 6 -0UE sp2_sp3_30 H22 N22 C25 H24 60.000 10.00 6 -0UE sp2_sp2_29 C13 C14 N12 C15 180.000 5.00 2 -0UE sp2_sp2_30 C13 C14 N12 H6 0.000 5.00 2 -0UE sp2_sp2_31 O13 C14 N12 C15 0.000 5.00 2 -0UE sp2_sp2_32 O13 C14 N12 H6 180.000 5.00 2 -0UE sp2_sp3_31 O32 C31 C32 H34 150.000 10.00 6 -0UE sp2_sp3_32 O32 C31 C32 H35 -90.000 10.00 6 -0UE sp2_sp3_33 O32 C31 C32 H36 30.000 10.00 6 -0UE sp2_sp3_34 N31 C31 C32 H34 -30.000 10.00 6 -0UE sp2_sp3_35 N31 C31 C32 H35 90.000 10.00 6 -0UE sp2_sp3_36 N31 C31 C32 H36 -150.000 10.00 6 -0UE sp3_sp3_70 C39 C40 C41 C42 180.000 10.00 3 -0UE sp3_sp3_71 C39 C40 C41 H41 -60.000 10.00 3 -0UE sp3_sp3_72 C39 C40 C41 H42 60.000 10.00 3 -0UE sp3_sp3_73 H39 C40 C41 C42 60.000 10.00 3 -0UE sp3_sp3_74 H39 C40 C41 H41 180.000 10.00 3 -0UE sp3_sp3_75 H39 C40 C41 H42 -60.000 10.00 3 -0UE sp3_sp3_76 H40 C40 C41 C42 -60.000 10.00 3 -0UE sp3_sp3_77 H40 C40 C41 H41 60.000 10.00 3 -0UE sp3_sp3_78 H40 C40 C41 H42 180.000 10.00 3 -0UE sp3_sp3_79 N11 C39 C40 C41 180.000 10.00 3 -0UE sp3_sp3_80 N11 C39 C40 H39 -60.000 10.00 3 -0UE sp3_sp3_81 N11 C39 C40 H40 60.000 10.00 3 -0UE sp3_sp3_82 H37 C39 C40 C41 60.000 10.00 3 -0UE sp3_sp3_83 H37 C39 C40 H39 180.000 10.00 3 -0UE sp3_sp3_84 H37 C39 C40 H40 -60.000 10.00 3 -0UE sp3_sp3_85 H38 C39 C40 C41 -60.000 10.00 3 -0UE sp3_sp3_86 H38 C39 C40 H39 60.000 10.00 3 -0UE sp3_sp3_87 H38 C39 C40 H40 180.000 10.00 3 -0UE other_tor_4 O21 FE O22 C21 0.000 10.00 1 -0UE sp3_sp3_88 N22 C25 C26 C27 180.000 10.00 3 -0UE sp3_sp3_89 N22 C25 C26 H25 -60.000 10.00 3 -0UE sp3_sp3_90 N22 C25 C26 H26 60.000 10.00 3 -0UE sp3_sp3_91 H23 C25 C26 C27 60.000 10.00 3 -0UE sp3_sp3_92 H23 C25 C26 H25 180.000 10.00 3 -0UE sp3_sp3_93 H23 C25 C26 H26 -60.000 10.00 3 -0UE sp3_sp3_94 H24 C25 C26 C27 -60.000 10.00 3 -0UE sp3_sp3_95 H24 C25 C26 H25 60.000 10.00 3 -0UE sp3_sp3_96 H24 C25 C26 H26 180.000 10.00 3 -0UE other_tor_5 O21 FE O12 C11 90.000 10.00 1 -0UE other_tor_6 O21 FE O31 N31 90.000 10.00 1 -0UE sp2_sp3_37 N12 C14 C13 H4 0.000 10.00 6 -0UE sp2_sp3_38 N12 C14 C13 C12 120.000 10.00 6 -0UE sp2_sp3_39 N12 C14 C13 H5 -120.000 10.00 6 -0UE sp2_sp3_40 O13 C14 C13 H4 180.000 10.00 6 -0UE sp2_sp3_41 O13 C14 C13 C12 -60.000 10.00 6 -0UE sp2_sp3_42 O13 C14 C13 H5 60.000 10.00 6 -0UE sp3_sp3_97 C25 C26 C27 C28 180.000 10.00 3 -0UE sp3_sp3_98 C25 C26 C27 H27 -60.000 10.00 3 -0UE sp3_sp3_99 C25 C26 C27 H28 60.000 10.00 3 -0UE sp3_sp3_100 H25 C26 C27 C28 60.000 10.00 3 -0UE sp3_sp3_101 H25 C26 C27 H27 180.000 10.00 3 -0UE sp3_sp3_102 H25 C26 C27 H28 -60.000 10.00 3 -0UE sp3_sp3_103 H26 C26 C27 C28 -60.000 10.00 3 -0UE sp3_sp3_104 H26 C26 C27 H27 60.000 10.00 3 -0UE sp3_sp3_105 H26 C26 C27 H28 180.000 10.00 3 -0UE sp2_sp3_43 O11 N11 C39 H37 150.000 10.00 6 -0UE sp2_sp3_44 O11 N11 C39 C40 -90.000 10.00 6 -0UE sp2_sp3_45 O11 N11 C39 H38 30.000 10.00 6 -0UE sp2_sp3_46 C11 N11 C39 H37 -30.000 10.00 6 -0UE sp2_sp3_47 C11 N11 C39 C40 90.000 10.00 6 -0UE sp2_sp3_48 C11 N11 C39 H38 -150.000 10.00 6 -0UE sp2_sp3_49 C31 N31 C29 H31 150.000 10.00 6 -0UE sp2_sp3_50 C31 N31 C29 C28 -90.000 10.00 6 -0UE sp2_sp3_51 C31 N31 C29 H32 30.000 10.00 6 -0UE sp2_sp3_52 O31 N31 C29 H31 -30.000 10.00 6 -0UE sp2_sp3_53 O31 N31 C29 C28 90.000 10.00 6 -0UE sp2_sp3_54 O31 N31 C29 H32 -150.000 10.00 6 -0UE sp3_sp3_106 C11 C12 C13 C14 180.000 10.00 3 -0UE sp3_sp3_107 C11 C12 C13 H4 -60.000 10.00 3 -0UE sp3_sp3_108 C11 C12 C13 H5 60.000 10.00 3 -0UE sp3_sp3_109 H2 C12 C13 C14 60.000 10.00 3 -0UE sp3_sp3_110 H2 C12 C13 H4 180.000 10.00 3 -0UE sp3_sp3_111 H2 C12 C13 H5 -60.000 10.00 3 -0UE sp3_sp3_112 H3 C12 C13 C14 -60.000 10.00 3 -0UE sp3_sp3_113 H3 C12 C13 H4 60.000 10.00 3 -0UE sp3_sp3_114 H3 C12 C13 H5 180.000 10.00 3 -0UE sp2_sp3_55 N11 C11 C12 H2 150.000 10.00 6 -0UE sp2_sp3_56 N11 C11 C12 C13 -90.000 10.00 6 -0UE sp2_sp3_57 N11 C11 C12 H3 30.000 10.00 6 -0UE sp2_sp3_58 O12 C11 C12 H2 -30.000 10.00 6 -0UE sp2_sp3_59 O12 C11 C12 C13 90.000 10.00 6 -0UE sp2_sp3_60 O12 C11 C12 H3 -150.000 10.00 6 -0UE sp3_sp3_115 C26 C27 C28 C29 180.000 10.00 3 -0UE sp3_sp3_116 C26 C27 C28 H29 -60.000 10.00 3 -0UE sp3_sp3_117 C26 C27 C28 H30 60.000 10.00 3 -0UE sp3_sp3_118 H27 C27 C28 C29 60.000 10.00 3 -0UE sp3_sp3_119 H27 C27 C28 H29 180.000 10.00 3 -0UE sp3_sp3_120 H27 C27 C28 H30 -60.000 10.00 3 -0UE sp3_sp3_121 H28 C27 C28 C29 -60.000 10.00 3 -0UE sp3_sp3_122 H28 C27 C28 H29 60.000 10.00 3 -0UE sp3_sp3_123 H28 C27 C28 H30 180.000 10.00 3 -0UE sp3_sp3_124 C27 C28 C29 N31 180.000 10.00 3 -0UE sp3_sp3_125 C27 C28 C29 H31 -60.000 10.00 3 -0UE sp3_sp3_126 C27 C28 C29 H32 60.000 10.00 3 -0UE sp3_sp3_127 H29 C28 C29 N31 60.000 10.00 3 -0UE sp3_sp3_128 H29 C28 C29 H31 180.000 10.00 3 -0UE sp3_sp3_129 H29 C28 C29 H32 -60.000 10.00 3 -0UE sp3_sp3_130 H30 C28 C29 N31 -60.000 10.00 3 -0UE sp3_sp3_131 H30 C28 C29 H31 60.000 10.00 3 -0UE sp3_sp3_132 H30 C28 C29 H32 180.000 10.00 3 +0UE sp2_sp2_1 O13 C14 N12 C15 0.000 5.0 2 +0UE sp2_sp3_1 C14 N12 C15 C16 120.000 20.0 6 +0UE sp3_sp3_1 N12 C15 C16 C17 180.000 10.0 3 +0UE sp3_sp3_2 C15 C16 C17 C18 180.000 10.0 3 +0UE sp3_sp3_3 C16 C17 C18 C19 180.000 10.0 3 +0UE sp3_sp3_4 C17 C18 C19 N21 180.000 10.0 3 +0UE sp2_sp3_2 O21 N21 C19 C18 120.000 20.0 6 +0UE sp2_sp2_2 C22 C21 N21 C19 180.000 5.0 2 +0UE sp2_sp3_3 N21 C21 C22 C23 120.000 20.0 6 +0UE sp3_sp3_5 C21 C22 C23 C24 180.000 10.0 3 +0UE sp2_sp3_4 N22 C24 C23 C22 120.000 20.0 6 +0UE sp2_sp2_3 C23 C24 N22 C25 180.000 5.0 2 +0UE sp2_sp3_5 C24 N22 C25 C26 120.000 20.0 6 +0UE sp3_sp3_6 N22 C25 C26 C27 180.000 10.0 3 +0UE sp3_sp3_7 C25 C26 C27 C28 180.000 10.0 3 +0UE sp3_sp3_8 C26 C27 C28 C29 180.000 10.0 3 +0UE sp3_sp3_9 C27 C28 C29 N31 180.000 10.0 3 +0UE sp2_sp3_6 C31 N31 C29 C28 120.000 20.0 6 +0UE sp2_sp2_4 O32 C31 N31 O31 180.000 5.0 2 +0UE sp2_sp3_7 O32 C31 C32 H34 0.000 20.0 6 +0UE sp3_sp3_10 N11 C39 C40 C41 180.000 10.0 3 +0UE sp3_sp3_11 C39 C40 C41 C42 180.000 10.0 3 +0UE sp3_sp3_12 C40 C41 C42 C43 180.000 10.0 3 +0UE sp3_sp3_13 C41 C42 C43 N44 180.000 10.0 3 +0UE sp3_sp3_14 C42 C43 N44 H47 180.000 10.0 3 +0UE sp2_sp3_8 O11 N11 C39 C40 120.000 20.0 6 +0UE sp2_sp2_5 O12 C11 N11 O11 180.000 5.0 2 +0UE sp2_sp3_9 N11 C11 C12 C13 120.000 20.0 6 +0UE sp3_sp3_15 C11 C12 C13 C14 180.000 10.0 3 +0UE sp2_sp3_10 N12 C14 C13 C12 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0UE plan-1 C11 0.020 -0UE plan-1 C39 0.020 -0UE plan-1 N11 0.020 -0UE plan-1 O11 0.020 -0UE plan-2 C11 0.020 -0UE plan-2 C12 0.020 -0UE plan-2 N11 0.020 -0UE plan-2 O12 0.020 -0UE plan-3 C13 0.020 -0UE plan-3 C14 0.020 -0UE plan-3 N12 0.020 -0UE plan-3 O13 0.020 -0UE plan-4 C14 0.020 -0UE plan-4 C15 0.020 -0UE plan-4 H6 0.020 -0UE plan-4 N12 0.020 -0UE plan-5 C19 0.020 -0UE plan-5 C21 0.020 -0UE plan-5 N21 0.020 -0UE plan-5 O21 0.020 -0UE plan-6 C21 0.020 -0UE plan-6 C22 0.020 -0UE plan-6 N21 0.020 -0UE plan-6 O22 0.020 -0UE plan-7 C23 0.020 -0UE plan-7 C24 0.020 -0UE plan-7 N22 0.020 -0UE plan-7 O23 0.020 -0UE plan-8 C24 0.020 -0UE plan-8 C25 0.020 -0UE plan-8 H22 0.020 -0UE plan-8 N22 0.020 -0UE plan-9 C29 0.020 -0UE plan-9 C31 0.020 -0UE plan-9 N31 0.020 -0UE plan-9 O31 0.020 +0UE plan-1 C11 0.020 +0UE plan-1 C39 0.020 +0UE plan-1 N11 0.020 +0UE plan-1 O11 0.020 +0UE plan-2 C11 0.020 +0UE plan-2 C12 0.020 +0UE plan-2 N11 0.020 +0UE plan-2 O12 0.020 +0UE plan-3 C13 0.020 +0UE plan-3 C14 0.020 +0UE plan-3 N12 0.020 +0UE plan-3 O13 0.020 +0UE plan-4 C14 0.020 +0UE plan-4 C15 0.020 +0UE plan-4 H6 0.020 +0UE plan-4 N12 0.020 +0UE plan-5 C19 0.020 +0UE plan-5 C21 0.020 +0UE plan-5 N21 0.020 +0UE plan-5 O21 0.020 +0UE plan-6 C21 0.020 +0UE plan-6 C22 0.020 +0UE plan-6 N21 0.020 +0UE plan-6 O22 0.020 +0UE plan-7 C23 0.020 +0UE plan-7 C24 0.020 +0UE plan-7 N22 0.020 +0UE plan-7 O23 0.020 +0UE plan-8 C24 0.020 +0UE plan-8 C25 0.020 +0UE plan-8 H22 0.020 +0UE plan-8 N22 0.020 +0UE plan-9 C29 0.020 +0UE plan-9 C31 0.020 +0UE plan-9 N31 0.020 +0UE plan-9 O31 0.020 0UE plan-10 C31 0.020 0UE plan-10 C32 0.020 0UE plan-10 N31 0.020 0UE plan-10 O32 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0UE acedrg 300 'dictionary generator' +0UE 'acedrg_database' 12 'data source' +0UE rdkit 2019.09.1 'Chemoinformatics tool' +0UE servalcat 0.4.88 'optimization tool' +0UE metalCoord 0.1.47 'metal coordination analysis' diff --git a/1/1MK.cif b/1/1MK.cif index 43058201a2..d667260411 100644 --- a/1/1MK.cif +++ b/1/1MK.cif @@ -7,138 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1MK 1MK 'chlorido(eta-6-p-cymene)(N-fluorophe' NON-POLYMER 51 28 . +1MK 1MK chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II) NON-POLYMER 50 27 . data_comp_1MK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1MK C1 C CR16 0 -26.233 -52.150 37.470 -1MK C2 C CR16 0.000 -27.531 -52.573 37.727 -1MK C3 C CR16 0.000 -28.351 -51.787 38.528 -1MK C4 C CR16 0.000 -27.835 -50.586 39.053 -1MK C5 C CR56 0.000 -26.528 -50.215 38.762 -1MK C6 C CR5 0.000 -25.919 -48.957 39.290 -1MK N1 N N 0.000 -25.710 -50.988 37.966 -1MK C7 C CR6 0.000 -26.469 -46.603 39.946 -1MK S1 S S 0.000 -24.160 -48.880 39.301 -1MK OS1 OS OS 0.000 -23.708 -50.434 37.514 -1MK C8 C CR16 0.000 -26.530 -45.617 38.970 -1MK C9 C CR16 0.000 -26.262 -44.293 39.297 -1MK C10 C CR6 0.000 -25.951 -43.960 40.610 -1MK C11 C CR16 0.000 -25.900 -44.949 41.585 -1MK C12 C CR16 0.000 -26.165 -46.275 41.249 -1MK C13 C CR6 0.000 -22.253 -51.225 39.032 -1MK C14 C CH1 0.000 -21.673 -49.993 38.432 -1MK C15 C CH1 0.000 -21.558 -49.979 37.045 -1MK C16 C CR6 0.000 -22.010 -51.049 36.155 -1MK C17 C CH1 0.000 -22.576 -52.217 36.760 -1MK N2 N NH2 0.000 -26.746 -47.980 39.623 -1MK C18 C CH1 0.000 -22.710 -52.327 38.170 -1MK C19 C CH3 0.000 -22.372 -51.177 40.532 -1MK C20 C CH2 0.000 -21.842 -50.839 34.657 -1MK C21 C CH3 0.000 -20.371 -50.581 34.330 -1MK C22 C CH3 0.000 -22.453 -51.896 33.733 -1MK F1 F F 0.000 -25.703 -42.649 40.885 -1MK H1 H H 0.000 -25.605 -52.770 36.847 -1MK H2 H H 0.000 -27.898 -53.499 37.310 -1MK H3 H H 0.000 -29.365 -52.091 38.744 -1MK H4 H H 0.000 -28.452 -49.957 39.678 -1MK H5 H H 0.000 -26.786 -45.880 37.954 -1MK H6 H H 0.000 -26.295 -43.528 38.536 -1MK H7 H H 0.000 -25.655 -44.689 42.604 -1MK H8 H H 0.000 -26.132 -47.043 42.008 -1MK H12 H H 0.000 -27.712 -48.236 39.656 -1MK H14 H H 0.000 -21.490 -51.652 40.986 -1MK H15 H H 0.000 -22.434 -50.129 40.861 -1MK H16 H H 0.000 -23.279 -51.715 40.845 -1MK H17 H H 0.000 -22.368 -49.901 34.425 -1MK H18 H H 0.000 -20.257 -50.430 33.246 -1MK H19 H H 0.000 -20.029 -49.682 34.863 -1MK H20 H H 0.000 -19.768 -51.446 34.645 -1MK H21 H H 0.000 -22.260 -51.623 32.685 -1MK H22 H H 0.000 -22.000 -52.875 33.946 -1MK H23 H H 0.000 -23.538 -51.949 33.904 -1MK H201 H H 0.000 -21.359 -49.157 39.039 -1MK H211 H H 0.000 -21.100 -49.112 36.591 -1MK H221 H H 0.000 -22.908 -53.031 36.132 -1MK H231 H H 0.000 -23.145 -53.214 38.607 -1MK CL1 CL CL 0.000 -24.237 -51.616 35.662 +1MK OS1 OS1 OS OS 1.00 -23.594 -50.701 37.573 +1MK C1 C1 C CR16 0 -26.178 -52.254 37.637 +1MK C2 C2 C CR16 0 -27.526 -52.497 37.537 +1MK C3 C3 C CR16 0 -28.397 -51.517 37.937 +1MK C4 C4 C CR16 0 -27.896 -50.325 38.418 +1MK C5 C5 C CR6 0 -26.514 -50.155 38.497 +1MK C6 C6 C C 0 -25.849 -48.898 39.001 +1MK N1 N1 N NRD6 0 -25.659 -51.111 38.099 +1MK C7 C7 C CR6 0 -26.475 -46.505 39.774 +1MK S1 S1 S S1 0 -24.212 -49.093 39.305 +1MK C8 C8 C CR16 0 -27.472 -45.557 39.552 +1MK C9 C9 C CR16 0 -27.415 -44.310 40.152 +1MK C10 C10 C CR6 0 -26.368 -44.031 40.982 +1MK C11 C11 C CR16 0 -25.374 -44.930 41.239 +1MK C12 C12 C CR16 0 -25.433 -46.176 40.636 +1MK C13 C13 C CR6 0 -21.950 -51.490 38.926 +1MK C14 C14 C CR16 0 -21.583 -50.246 38.485 +1MK C15 C15 C CR16 0 -21.511 -49.954 37.145 +1MK C16 C16 C CR6 0 -21.807 -50.906 36.188 +1MK C17 C17 C CR16 0 -22.156 -52.167 36.641 +1MK N2 N2 N NH1 0 -26.605 -47.771 39.126 +1MK C18 C18 C CR16 0 -22.225 -52.447 37.984 +1MK C19 C19 C CH3 0 -22.043 -51.799 40.404 +1MK C20 C20 C CH1 0 -21.736 -50.560 34.693 +1MK C21 C21 C CH3 0 -20.572 -51.280 33.994 +1MK C22 C22 C CH3 0 -23.058 -50.763 33.931 +1MK F1 F1 F F 0 -26.312 -42.807 41.575 +1MK CL1 CL1 CL CL -1 -23.810 -48.447 36.668 +1MK H1 H1 H H 0 -25.579 -52.930 37.361 +1MK H2 H2 H H 0 -27.844 -53.319 37.202 +1MK H3 H3 H H 0 -29.328 -51.654 37.881 +1MK H4 H4 H H 0 -28.478 -49.655 38.699 +1MK H5 H5 H H 0 -28.188 -45.756 38.977 +1MK H6 H6 H H 0 -28.085 -43.670 39.993 +1MK H7 H7 H H 0 -24.665 -44.710 41.815 +1MK H8 H8 H H 0 -24.755 -46.799 40.809 +1MK H201 H201 H H 0 -21.414 -49.566 39.117 +1MK H211 H211 H H 0 -21.290 -49.077 36.876 +1MK H221 H221 H H 0 -22.387 -52.838 36.019 +1MK H12 H12 H H 0 -27.320 -47.777 38.625 +1MK H231 H231 H H 0 -22.503 -53.303 38.265 +1MK H14 H14 H H 0 -22.691 -52.509 40.553 +1MK H15 H15 H H 0 -22.325 -51.005 40.889 +1MK H16 H16 H H 0 -21.174 -52.084 40.732 +1MK H17 H17 H H 0 -21.534 -49.589 34.646 +1MK H18 H18 H H 0 -20.462 -50.930 33.093 +1MK H19 H19 H H 0 -20.754 -52.235 33.951 +1MK H20 H20 H H 0 -19.754 -51.132 34.497 +1MK H21 H21 H H 0 -23.775 -50.307 34.402 +1MK H22 H22 H H 0 -23.264 -51.712 33.875 +1MK H23 H23 H H 0 -22.980 -50.396 33.033 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1MK C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +1MK C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +1MK C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +1MK C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +1MK C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNS){1|C<3>,2|H<1>} +1MK C6 C(C[6a]C[6a]N[6a])(NC[6a]H)(S) +1MK N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +1MK C7 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +1MK S1 S(CC[6a]N) +1MK C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1MK C9 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1MK C10 C[6a](C[6a]C[6a]H)2(F){1|C<3>,2|H<1>} +1MK C11 C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +1MK C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|F<1>,1|H<1>} +1MK C13 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +1MK C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1MK C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1MK C16 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +1MK C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1MK N2 N(C[6a]C[6a]2)(CC[6a]S)(H) +1MK C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +1MK C19 C(C[6a]C[6a]2)(H)3 +1MK C20 C(C[6a]C[6a]2)(CH3)2(H) +1MK C21 C(CC[6a]CH)(H)3 +1MK C22 C(CC[6a]CH)(H)3 +1MK F1 F(C[6a]C[6a]2) +1MK CL1 Cl +1MK H1 H(C[6a]C[6a]N[6a]) +1MK H2 H(C[6a]C[6a]2) +1MK H3 H(C[6a]C[6a]2) +1MK H4 H(C[6a]C[6a]2) +1MK H5 H(C[6a]C[6a]2) +1MK H6 H(C[6a]C[6a]2) +1MK H7 H(C[6a]C[6a]2) +1MK H8 H(C[6a]C[6a]2) +1MK H201 H(C[6a]C[6a]2) +1MK H211 H(C[6a]C[6a]2) +1MK H221 H(C[6a]C[6a]2) +1MK H12 H(NC[6a]C) +1MK H231 H(C[6a]C[6a]2) +1MK H14 H(CC[6a]HH) +1MK H15 H(CC[6a]HH) +1MK H16 H(CC[6a]HH) +1MK H17 H(CC[6a]CC) +1MK H18 H(CCHH) +1MK H19 H(CCHH) +1MK H20 H(CCHH) +1MK H21 H(CCHH) +1MK H22 H(CCHH) +1MK H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1MK C1 C2 DOUB 1.377 0.020 1.377 0.020 -1MK C1 N1 SING 1.343 0.010 1.343 0.010 -1MK C1 H1 SING 1.082 0.013 0.940 0.015 -1MK C2 C3 SING 1.373 0.020 1.373 0.020 -1MK C2 H2 SING 1.082 0.013 0.945 0.020 -1MK C3 C4 DOUB 1.379 0.020 1.379 0.020 -1MK C3 H3 SING 1.082 0.013 0.958 0.020 -1MK C4 C5 SING 1.385 0.018 1.385 0.018 -1MK C4 H4 SING 1.082 0.013 0.946 0.020 -1MK C5 C6 SING 1.425 0.020 1.425 0.020 -1MK C5 N1 DOUB 1.376 0.020 1.376 0.020 -1MK C6 S1 DOUB 1.734 0.020 1.734 0.020 -1MK C6 N2 SING 1.358 0.020 1.358 0.020 -1MK N1 OS1 SING 2.088 0.020 2.088 0.020 -1MK C7 C8 DOUB 1.387 0.014 1.387 0.014 -1MK C7 C12 SING 1.387 0.014 1.387 0.014 -1MK C7 N2 SING 1.427 0.020 1.427 0.020 -1MK OS1 C13 SING 2.228 0.020 2.228 0.020 -1MK OS1 C16 SING 2.228 0.020 2.228 0.020 -1MK C8 C9 SING 1.380 0.020 1.380 0.020 -1MK C8 H5 SING 1.082 0.013 0.951 0.020 -1MK C9 C10 DOUB 1.367 0.013 1.367 0.013 -1MK C9 H6 SING 1.082 0.013 0.942 0.019 -1MK C10 C11 SING 1.367 0.013 1.367 0.013 -1MK C10 F1 SING 1.361 0.013 1.361 0.013 -1MK C11 C12 DOUB 1.384 0.010 1.384 0.010 -1MK C11 H7 SING 1.082 0.013 0.942 0.019 -1MK C12 H8 SING 1.082 0.013 0.951 0.020 -1MK C13 C14 SING 1.423 0.014 1.423 0.014 -1MK C13 C18 DOUB 1.423 0.014 1.423 0.014 -1MK C13 C19 SING 1.506 0.016 1.506 0.016 -1MK C14 C15 DOUB 1.417 0.015 1.417 0.015 -1MK C15 C16 SING 1.423 0.014 1.423 0.014 -1MK C16 C17 DOUB 1.423 0.014 1.423 0.014 -1MK C16 C20 SING 1.508 0.010 1.508 0.010 -1MK C17 C18 SING 1.417 0.015 1.417 0.015 -1MK N2 H12 SING 1.016 0.010 0.883 0.020 -1MK C19 H14 SING 1.089 0.010 0.976 0.011 -1MK C19 H15 SING 1.089 0.010 0.976 0.011 -1MK C19 H16 SING 1.089 0.010 0.976 0.011 -1MK C20 C21 SING 1.526 0.019 1.526 0.019 -1MK C20 C22 SING 1.526 0.019 1.526 0.019 -1MK C20 H17 SING 1.089 0.010 0.999 0.013 -1MK C21 H18 SING 1.089 0.010 0.974 0.020 -1MK C21 H19 SING 1.089 0.010 0.974 0.020 -1MK C21 H20 SING 1.089 0.010 0.974 0.020 -1MK C22 H21 SING 1.089 0.010 0.974 0.020 -1MK C22 H22 SING 1.089 0.010 0.974 0.020 -1MK C22 H23 SING 1.089 0.010 0.974 0.020 -1MK C14 H201 SING 1.089 0.010 0.973 0.020 -1MK C15 H211 SING 1.089 0.010 0.973 0.020 -1MK C17 H221 SING 1.089 0.010 0.973 0.020 -1MK C18 H231 SING 1.089 0.010 0.973 0.020 -1MK OS1 CL1 SING 2.411 0.020 2.411 0.020 -1MK OS1 C14 SING 2.199 0.020 2.199 0.020 -1MK OS1 C15 SING 2.199 0.020 2.199 0.020 -1MK OS1 C17 SING 2.199 0.020 2.199 0.020 -1MK OS1 C18 SING 2.199 0.020 2.199 0.020 -1MK S1 OS1 SING 2.661 0.020 2.661 0.020 +1MK N1 OS1 SING n 2.150 0.04 2.150 0.04 +1MK OS1 C13 SING n 2.200 0.04 2.200 0.04 +1MK OS1 C16 SING n 2.200 0.04 2.200 0.04 +1MK OS1 CL1 SING n 2.430 0.04 2.430 0.04 +1MK OS1 C14 SING n 2.200 0.04 2.200 0.04 +1MK OS1 C15 SING n 2.200 0.04 2.200 0.04 +1MK OS1 C17 SING n 2.200 0.04 2.200 0.04 +1MK OS1 C18 SING n 2.200 0.04 2.200 0.04 +1MK S1 OS1 SING n 2.460 0.04 2.460 0.04 +1MK C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +1MK C1 N1 SINGLE y 1.338 0.0108 1.338 0.0108 +1MK C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 +1MK C3 C4 DOUBLE y 1.380 0.0102 1.380 0.0102 +1MK C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +1MK C5 C6 SINGLE n 1.499 0.0100 1.499 0.0100 +1MK C5 N1 DOUBLE y 1.340 0.0103 1.340 0.0103 +1MK C6 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 +1MK C6 N2 SINGLE n 1.341 0.0142 1.341 0.0142 +1MK C7 C8 DOUBLE y 1.388 0.0100 1.388 0.0100 +1MK C7 C12 SINGLE y 1.388 0.0100 1.388 0.0100 +1MK C7 N2 SINGLE n 1.417 0.0106 1.417 0.0106 +1MK C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +1MK C9 C10 DOUBLE y 1.367 0.0110 1.367 0.0110 +1MK C10 C11 SINGLE y 1.367 0.0110 1.367 0.0110 +1MK C10 F1 SINGLE n 1.361 0.0124 1.361 0.0124 +1MK C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +1MK C13 C14 DOUBLE y 1.382 0.0140 1.382 0.0140 +1MK C13 C18 SINGLE y 1.382 0.0140 1.382 0.0140 +1MK C13 C19 SINGLE n 1.505 0.0200 1.505 0.0200 +1MK C14 C15 SINGLE y 1.384 0.0132 1.384 0.0132 +1MK C15 C16 DOUBLE y 1.387 0.0120 1.387 0.0120 +1MK C16 C17 SINGLE y 1.387 0.0120 1.387 0.0120 +1MK C16 C20 SINGLE n 1.523 0.0118 1.523 0.0118 +1MK C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +1MK C20 C21 SINGLE n 1.526 0.0144 1.526 0.0144 +1MK C20 C22 SINGLE n 1.526 0.0144 1.526 0.0144 +1MK C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +1MK C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +1MK C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +1MK C4 H4 SINGLE n 1.085 0.0150 0.933 0.0200 +1MK C8 H5 SINGLE n 1.085 0.0150 0.940 0.0138 +1MK C9 H6 SINGLE n 1.085 0.0150 0.940 0.0139 +1MK C11 H7 SINGLE n 1.085 0.0150 0.940 0.0139 +1MK C12 H8 SINGLE n 1.085 0.0150 0.940 0.0138 +1MK C14 H201 SINGLE n 1.085 0.0150 0.944 0.0143 +1MK C15 H211 SINGLE n 1.085 0.0150 0.944 0.0143 +1MK C17 H221 SINGLE n 1.085 0.0150 0.944 0.0143 +1MK N2 H12 SINGLE n 1.013 0.0120 0.879 0.0200 +1MK C18 H231 SINGLE n 1.085 0.0150 0.944 0.0143 +1MK C19 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +1MK C19 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +1MK C19 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +1MK C20 H17 SINGLE n 1.092 0.0100 0.993 0.0145 +1MK C21 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C21 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C21 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C22 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C22 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +1MK C22 H23 SINGLE n 1.092 0.0100 0.972 0.0148 loop_ _chem_comp_angle.comp_id @@ -147,289 +204,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1MK C2 C1 N1 121.703 0.70 -1MK C2 C1 H1 119.376 0.85 -1MK N1 C1 H1 118.921 0.37 -1MK C1 C2 C3 119.244 1.43 -1MK C1 C2 H2 120.204 0.71 -1MK C3 C2 H2 120.552 1.02 -1MK C2 C3 C4 119.453 1.22 -1MK C2 C3 H3 120.534 0.98 -1MK C4 C3 H3 120.013 1.05 -1MK C3 C4 C5 119.277 1.10 -1MK C3 C4 H4 120.552 1.05 -1MK C5 C4 H4 120.170 0.97 -1MK C4 C5 C6 129.125 0.48 -1MK C4 C5 N1 121.393 0.62 -1MK C6 C5 N1 109.482 2.67 -1MK C5 C6 S1 109.011 2.88 -1MK C5 C6 N2 125.897 3.00 -1MK S1 C6 N2 125.092 2.99 -1MK C1 N1 C5 118.930 1.15 -1MK C1 N1 OS1 133.901 3.00 -1MK C5 N1 OS1 107.169 3.00 -1MK C8 C7 C12 119.249 1.06 -1MK C8 C7 N2 120.376 3.00 -1MK C12 C7 N2 120.376 3.00 -1MK C6 S1 OS1 107.169 0.18 -1MK N1 OS1 C13 67.793 3.00 -1MK N1 OS1 C13 81.793 3.00 -1MK N1 OS1 C13 120.000 3.00 -1MK N1 OS1 C13 135.586 3.00 -1MK N1 OS1 C13 139.107 3.00 -1MK N1 OS1 C16 67.793 3.00 -1MK N1 OS1 C16 81.793 3.00 -1MK N1 OS1 C16 120.000 3.00 -1MK N1 OS1 C16 135.586 3.00 -1MK N1 OS1 C16 139.107 3.00 -1MK N1 OS1 CL1 67.793 3.00 -1MK N1 OS1 CL1 81.793 3.00 -1MK N1 OS1 CL1 120.000 3.00 -1MK N1 OS1 CL1 135.586 3.00 -1MK N1 OS1 CL1 139.107 3.00 -1MK N1 OS1 C14 67.793 3.00 -1MK N1 OS1 C14 81.793 3.00 -1MK N1 OS1 C14 120.000 3.00 -1MK N1 OS1 C14 135.586 3.00 -1MK N1 OS1 C14 139.107 3.00 -1MK N1 OS1 C15 67.793 3.00 -1MK N1 OS1 C15 81.793 3.00 -1MK N1 OS1 C15 120.000 3.00 -1MK N1 OS1 C15 135.586 3.00 -1MK N1 OS1 C15 139.107 3.00 -1MK N1 OS1 C17 67.793 3.00 -1MK N1 OS1 C17 81.793 3.00 -1MK N1 OS1 C17 120.000 3.00 -1MK N1 OS1 C17 135.586 3.00 -1MK N1 OS1 C17 139.107 3.00 -1MK N1 OS1 C18 67.793 3.00 -1MK N1 OS1 C18 81.793 3.00 -1MK N1 OS1 C18 120.000 3.00 -1MK N1 OS1 C18 135.586 3.00 -1MK N1 OS1 C18 139.107 3.00 -1MK N1 OS1 S1 67.793 3.00 -1MK N1 OS1 S1 81.793 3.00 -1MK N1 OS1 S1 120.000 3.00 -1MK N1 OS1 S1 135.586 3.00 -1MK N1 OS1 S1 139.107 3.00 -1MK C13 OS1 C16 67.793 3.00 -1MK C13 OS1 C16 81.793 3.00 -1MK C13 OS1 C16 120.000 3.00 -1MK C13 OS1 C16 135.586 3.00 -1MK C13 OS1 C16 139.107 3.00 -1MK C13 OS1 CL1 67.793 3.00 -1MK C13 OS1 CL1 81.793 3.00 -1MK C13 OS1 CL1 120.000 3.00 -1MK C13 OS1 CL1 135.586 3.00 -1MK C13 OS1 CL1 139.107 3.00 -1MK C13 OS1 C14 67.793 3.00 -1MK C13 OS1 C14 81.793 3.00 -1MK C13 OS1 C14 120.000 3.00 -1MK C13 OS1 C14 135.586 3.00 -1MK C13 OS1 C14 139.107 3.00 -1MK C13 OS1 C15 67.793 3.00 -1MK C13 OS1 C15 81.793 3.00 -1MK C13 OS1 C15 120.000 3.00 -1MK C13 OS1 C15 135.586 3.00 -1MK C13 OS1 C15 139.107 3.00 -1MK C13 OS1 C17 67.793 3.00 -1MK C13 OS1 C17 81.793 3.00 -1MK C13 OS1 C17 120.000 3.00 -1MK C13 OS1 C17 135.586 3.00 -1MK C13 OS1 C17 139.107 3.00 -1MK C13 OS1 C18 67.793 3.00 -1MK C13 OS1 C18 81.793 3.00 -1MK C13 OS1 C18 120.000 3.00 -1MK C13 OS1 C18 135.586 3.00 -1MK C13 OS1 C18 139.107 3.00 -1MK C13 OS1 S1 67.793 3.00 -1MK C13 OS1 S1 81.793 3.00 -1MK C13 OS1 S1 120.000 3.00 -1MK C13 OS1 S1 135.586 3.00 -1MK C13 OS1 S1 139.107 3.00 -1MK C16 OS1 CL1 67.793 3.00 -1MK C16 OS1 CL1 81.793 3.00 -1MK C16 OS1 CL1 120.000 3.00 -1MK C16 OS1 CL1 135.586 3.00 -1MK C16 OS1 CL1 139.107 3.00 -1MK C16 OS1 C14 67.793 3.00 -1MK C16 OS1 C14 81.793 3.00 -1MK C16 OS1 C14 120.000 3.00 -1MK C16 OS1 C14 135.586 3.00 -1MK C16 OS1 C14 139.107 3.00 -1MK C16 OS1 C15 67.793 3.00 -1MK C16 OS1 C15 81.793 3.00 -1MK C16 OS1 C15 120.000 3.00 -1MK C16 OS1 C15 135.586 3.00 -1MK C16 OS1 C15 139.107 3.00 -1MK C16 OS1 C17 67.793 3.00 -1MK C16 OS1 C17 81.793 3.00 -1MK C16 OS1 C17 120.000 3.00 -1MK C16 OS1 C17 135.586 3.00 -1MK C16 OS1 C17 139.107 3.00 -1MK C16 OS1 C18 67.793 3.00 -1MK C16 OS1 C18 81.793 3.00 -1MK C16 OS1 C18 120.000 3.00 -1MK C16 OS1 C18 135.586 3.00 -1MK C16 OS1 C18 139.107 3.00 -1MK C16 OS1 S1 67.793 3.00 -1MK C16 OS1 S1 81.793 3.00 -1MK C16 OS1 S1 120.000 3.00 -1MK C16 OS1 S1 135.586 3.00 -1MK C16 OS1 S1 139.107 3.00 -1MK CL1 OS1 C14 67.793 3.00 -1MK CL1 OS1 C14 81.793 3.00 -1MK CL1 OS1 C14 120.000 3.00 -1MK CL1 OS1 C14 135.586 3.00 -1MK CL1 OS1 C14 139.107 3.00 -1MK CL1 OS1 C15 67.793 3.00 -1MK CL1 OS1 C15 81.793 3.00 -1MK CL1 OS1 C15 120.000 3.00 -1MK CL1 OS1 C15 135.586 3.00 -1MK CL1 OS1 C15 139.107 3.00 -1MK CL1 OS1 C17 67.793 3.00 -1MK CL1 OS1 C17 81.793 3.00 -1MK CL1 OS1 C17 120.000 3.00 -1MK CL1 OS1 C17 135.586 3.00 -1MK CL1 OS1 C17 139.107 3.00 -1MK CL1 OS1 C18 67.793 3.00 -1MK CL1 OS1 C18 81.793 3.00 -1MK CL1 OS1 C18 120.000 3.00 -1MK CL1 OS1 C18 135.586 3.00 -1MK CL1 OS1 C18 139.107 3.00 -1MK CL1 OS1 S1 67.793 3.00 -1MK CL1 OS1 S1 81.793 3.00 -1MK CL1 OS1 S1 120.000 3.00 -1MK CL1 OS1 S1 135.586 3.00 -1MK CL1 OS1 S1 139.107 3.00 -1MK C14 OS1 C15 67.793 3.00 -1MK C14 OS1 C15 81.793 3.00 -1MK C14 OS1 C15 120.000 3.00 -1MK C14 OS1 C15 135.586 3.00 -1MK C14 OS1 C15 139.107 3.00 -1MK C14 OS1 C17 67.793 3.00 -1MK C14 OS1 C17 81.793 3.00 -1MK C14 OS1 C17 120.000 3.00 -1MK C14 OS1 C17 135.586 3.00 -1MK C14 OS1 C17 139.107 3.00 -1MK C14 OS1 C18 67.793 3.00 -1MK C14 OS1 C18 81.793 3.00 -1MK C14 OS1 C18 120.000 3.00 -1MK C14 OS1 C18 135.586 3.00 -1MK C14 OS1 C18 139.107 3.00 -1MK C14 OS1 S1 67.793 3.00 -1MK C14 OS1 S1 81.793 3.00 -1MK C14 OS1 S1 120.000 3.00 -1MK C14 OS1 S1 135.586 3.00 -1MK C14 OS1 S1 139.107 3.00 -1MK C15 OS1 C17 67.793 3.00 -1MK C15 OS1 C17 81.793 3.00 -1MK C15 OS1 C17 120.000 3.00 -1MK C15 OS1 C17 135.586 3.00 -1MK C15 OS1 C17 139.107 3.00 -1MK C15 OS1 C18 67.793 3.00 -1MK C15 OS1 C18 81.793 3.00 -1MK C15 OS1 C18 120.000 3.00 -1MK C15 OS1 C18 135.586 3.00 -1MK C15 OS1 C18 139.107 3.00 -1MK C15 OS1 S1 67.793 3.00 -1MK C15 OS1 S1 81.793 3.00 -1MK C15 OS1 S1 120.000 3.00 -1MK C15 OS1 S1 135.586 3.00 -1MK C15 OS1 S1 139.107 3.00 -1MK C17 OS1 C18 67.793 3.00 -1MK C17 OS1 C18 81.793 3.00 -1MK C17 OS1 C18 120.000 3.00 -1MK C17 OS1 C18 135.586 3.00 -1MK C17 OS1 C18 139.107 3.00 -1MK C17 OS1 S1 67.793 3.00 -1MK C17 OS1 S1 81.793 3.00 -1MK C17 OS1 S1 120.000 3.00 -1MK C17 OS1 S1 135.586 3.00 -1MK C17 OS1 S1 139.107 3.00 -1MK C18 OS1 S1 67.793 3.00 -1MK C18 OS1 S1 81.793 3.00 -1MK C18 OS1 S1 120.000 3.00 -1MK C18 OS1 S1 135.586 3.00 -1MK C18 OS1 S1 139.107 3.00 -1MK C7 C8 C9 120.326 0.75 -1MK C7 C8 H5 119.810 0.78 -1MK C9 C8 H5 119.865 0.68 -1MK C8 C9 C10 118.596 0.70 -1MK C8 C9 H6 120.641 0.65 -1MK C10 C9 H6 120.763 0.63 -1MK C9 C10 C11 122.908 0.82 -1MK C9 C10 F1 118.546 1.07 -1MK C11 C10 F1 118.546 1.07 -1MK C10 C11 C12 118.596 0.70 -1MK C10 C11 H7 120.763 0.63 -1MK C12 C11 H7 120.641 0.65 -1MK C7 C12 C11 120.326 0.75 -1MK C7 C12 H8 119.810 0.78 -1MK C11 C12 H8 119.865 0.68 -1MK OS1 C13 C14 60.000 1.63 -1MK OS1 C13 C18 60.000 1.63 -1MK OS1 C13 C19 128.661 3.00 -1MK C14 C13 C18 118.118 1.32 -1MK C14 C13 C19 120.824 0.88 -1MK C18 C13 C19 120.824 0.88 -1MK C13 C14 C15 120.941 1.15 -1MK C13 C14 H201 119.266 0.63 -1MK C13 C14 OS1 60.000 1.63 -1MK C15 C14 H201 119.447 0.68 -1MK C15 C14 OS1 60.000 1.63 -1MK H201 C14 OS1 124.877 3.00 -1MK C14 C15 C16 120.941 1.15 -1MK C14 C15 H211 119.447 0.68 -1MK C14 C15 OS1 60.000 1.63 -1MK C16 C15 H211 119.266 0.63 -1MK C16 C15 OS1 60.000 1.63 -1MK H211 C15 OS1 124.877 3.00 -1MK OS1 C16 C15 60.000 1.63 -1MK OS1 C16 C17 60.000 1.63 -1MK OS1 C16 C20 128.661 3.00 -1MK C15 C16 C17 118.118 1.32 -1MK C15 C16 C20 121.629 1.96 -1MK C17 C16 C20 121.629 1.96 -1MK C16 C17 C18 120.941 1.15 -1MK C16 C17 H221 119.266 0.63 -1MK C16 C17 OS1 60.000 1.63 -1MK C18 C17 H221 119.447 0.68 -1MK C18 C17 OS1 60.000 1.63 -1MK H221 C17 OS1 124.877 3.00 -1MK C6 N2 C7 127.591 1.89 -1MK C6 N2 H12 118.098 1.58 -1MK C7 N2 H12 114.311 2.93 -1MK C13 C18 C17 120.941 1.15 -1MK C13 C18 H231 119.266 0.63 -1MK C13 C18 OS1 60.000 1.63 -1MK C17 C18 H231 119.447 0.68 -1MK C17 C18 OS1 60.000 1.63 -1MK H231 C18 OS1 124.877 3.00 -1MK C13 C19 H14 109.466 0.10 -1MK C13 C19 H15 109.466 0.10 -1MK C13 C19 H16 109.466 0.10 -1MK H14 C19 H15 109.464 3.00 -1MK H14 C19 H16 109.464 3.00 -1MK H15 C19 H16 109.464 3.00 -1MK C16 C20 C21 111.623 2.69 -1MK C16 C20 C22 111.623 2.69 -1MK C16 C20 H17 107.710 1.71 -1MK C21 C20 C22 110.487 3.00 -1MK C21 C20 H17 107.669 1.77 -1MK C22 C20 H17 107.669 1.77 -1MK C20 C21 H18 109.470 3.00 -1MK C20 C21 H19 109.470 3.00 -1MK C20 C21 H20 109.470 3.00 -1MK H18 C21 H19 109.300 1.49 -1MK H18 C21 H20 109.300 1.49 -1MK H19 C21 H20 109.300 1.49 -1MK C20 C22 H21 109.470 3.00 -1MK C20 C22 H22 109.470 3.00 -1MK C20 C22 H23 109.470 3.00 -1MK H21 C22 H22 109.300 1.49 -1MK H21 C22 H23 109.300 1.49 -1MK H22 C22 H23 109.300 1.49 +1MK OS1 N1 C1 121.4515 5.0 +1MK OS1 N1 C5 121.4515 5.0 +1MK OS1 C13 C14 109.47 5.0 +1MK OS1 C13 C18 109.47 5.0 +1MK OS1 C13 C19 109.47 5.0 +1MK OS1 C16 C15 109.47 5.0 +1MK OS1 C16 C17 109.47 5.0 +1MK OS1 C16 C20 109.47 5.0 +1MK OS1 C14 C13 109.47 5.0 +1MK OS1 C14 C15 109.47 5.0 +1MK OS1 C14 H201 109.47 5.0 +1MK OS1 C15 C14 109.47 5.0 +1MK OS1 C15 C16 109.47 5.0 +1MK OS1 C15 H211 109.47 5.0 +1MK OS1 C17 C16 109.47 5.0 +1MK OS1 C17 C18 109.47 5.0 +1MK OS1 C17 H221 109.47 5.0 +1MK OS1 C18 C13 109.47 5.0 +1MK OS1 C18 C17 109.47 5.0 +1MK OS1 C18 H231 109.47 5.0 +1MK OS1 S1 C6 109.47 5.0 +1MK C2 C1 N1 123.721 1.50 +1MK C2 C1 H1 118.409 1.50 +1MK N1 C1 H1 117.870 1.50 +1MK C1 C2 C3 118.522 1.50 +1MK C1 C2 H2 120.672 1.50 +1MK C3 C2 H2 120.806 1.50 +1MK C2 C3 C4 119.140 1.50 +1MK C2 C3 H3 120.445 1.50 +1MK C4 C3 H3 120.414 1.50 +1MK C3 C4 C5 118.721 1.50 +1MK C3 C4 H4 120.640 1.50 +1MK C5 C4 H4 120.638 1.50 +1MK C4 C5 C6 121.029 1.50 +1MK C4 C5 N1 122.799 1.50 +1MK C6 C5 N1 116.172 1.50 +1MK C5 C6 S1 122.073 3.00 +1MK C5 C6 N2 114.266 1.50 +1MK S1 C6 N2 123.661 3.00 +1MK C1 N1 C5 117.097 1.50 +1MK C8 C7 C12 119.301 1.50 +1MK C8 C7 N2 120.350 3.00 +1MK C12 C7 N2 120.350 3.00 +1MK C7 C8 C9 120.280 1.50 +1MK C7 C8 H5 119.851 1.50 +1MK C9 C8 H5 119.869 1.50 +1MK C8 C9 C10 118.615 1.50 +1MK C8 C9 H6 120.656 1.50 +1MK C10 C9 H6 120.728 1.50 +1MK C9 C10 C11 122.899 1.50 +1MK C9 C10 F1 118.555 1.50 +1MK C11 C10 F1 118.555 1.50 +1MK C10 C11 C12 118.615 1.50 +1MK C10 C11 H7 120.728 1.50 +1MK C12 C11 H7 120.656 1.50 +1MK C7 C12 C11 120.280 1.50 +1MK C7 C12 H8 119.851 1.50 +1MK C11 C12 H8 119.869 1.50 +1MK C14 C13 C18 117.851 1.50 +1MK C14 C13 C19 121.074 1.75 +1MK C18 C13 C19 121.074 1.75 +1MK C13 C14 C15 121.194 1.50 +1MK C13 C14 H201 119.278 1.50 +1MK C15 C14 H201 119.528 1.50 +1MK C14 C15 C16 120.951 1.50 +1MK C14 C15 H211 119.591 1.50 +1MK C16 C15 H211 119.452 1.50 +1MK C15 C16 C17 117.870 1.50 +1MK C15 C16 C20 121.065 1.83 +1MK C17 C16 C20 121.065 1.83 +1MK C16 C17 C18 120.951 1.50 +1MK C16 C17 H221 119.452 1.50 +1MK C18 C17 H221 119.591 1.50 +1MK C6 N2 C7 128.349 3.00 +1MK C6 N2 H12 116.629 3.00 +1MK C7 N2 H12 115.022 3.00 +1MK C13 C18 C17 121.194 1.50 +1MK C13 C18 H231 119.278 1.50 +1MK C17 C18 H231 119.528 1.50 +1MK C13 C19 H14 109.565 1.50 +1MK C13 C19 H15 109.565 1.50 +1MK C13 C19 H16 109.565 1.50 +1MK H14 C19 H15 109.334 1.91 +1MK H14 C19 H16 109.334 1.91 +1MK H15 C19 H16 109.334 1.91 +1MK C16 C20 C21 111.981 3.00 +1MK C16 C20 C22 111.981 3.00 +1MK C16 C20 H17 106.823 3.00 +1MK C21 C20 C22 110.205 1.68 +1MK C21 C20 H17 107.636 1.50 +1MK C22 C20 H17 107.636 1.50 +1MK C20 C21 H18 109.530 1.50 +1MK C20 C21 H19 109.530 1.50 +1MK C20 C21 H20 109.530 1.50 +1MK H18 C21 H19 109.394 1.50 +1MK H18 C21 H20 109.394 1.50 +1MK H19 C21 H20 109.394 1.50 +1MK C20 C22 H21 109.530 1.50 +1MK C20 C22 H22 109.530 1.50 +1MK C20 C22 H23 109.530 1.50 +1MK H21 C22 H22 109.394 1.50 +1MK H21 C22 H23 109.394 1.50 +1MK H22 C22 H23 109.394 1.50 loop_ _chem_comp_tor.comp_id @@ -441,252 +318,121 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1MK P_sp2_sp2_1 C12 C7 C8 C9 0.000 10.00 2 -1MK P_sp2_sp2_2 C12 C7 C8 H5 180.000 10.00 2 -1MK P_sp2_sp2_3 N2 C7 C8 C9 180.000 10.00 2 -1MK P_sp2_sp2_4 N2 C7 C8 H5 0.000 10.00 2 -1MK P_sp2_sp2_5 C7 C8 C9 C10 0.000 10.00 2 -1MK P_sp2_sp2_6 C7 C8 C9 H6 180.000 10.00 2 -1MK P_sp2_sp2_7 H5 C8 C9 C10 180.000 10.00 2 -1MK P_sp2_sp2_8 H5 C8 C9 H6 0.000 10.00 2 -1MK P_sp2_sp2_9 C11 C10 C9 C8 0.000 10.00 2 -1MK P_sp2_sp2_10 C11 C10 C9 H6 180.000 10.00 2 -1MK P_sp2_sp2_11 F1 C10 C9 C8 180.000 10.00 2 -1MK P_sp2_sp2_12 F1 C10 C9 H6 0.000 10.00 2 -1MK P_sp2_sp2_13 C9 C10 C11 C12 0.000 10.00 2 -1MK P_sp2_sp2_14 C9 C10 C11 H7 180.000 10.00 2 -1MK P_sp2_sp2_15 F1 C10 C11 C12 180.000 10.00 2 -1MK P_sp2_sp2_16 F1 C10 C11 H7 0.000 10.00 2 -1MK P_sp2_sp2_17 C10 C11 C12 C7 0.000 10.00 2 -1MK P_sp2_sp2_18 C10 C11 C12 H8 180.000 10.00 2 -1MK P_sp2_sp2_19 H7 C11 C12 C7 180.000 10.00 2 -1MK P_sp2_sp2_20 H7 C11 C12 H8 0.000 10.00 2 -1MK sp2_sp2_1 OS1 C13 C14 C15 0.000 5.00 2 -1MK sp2_sp2_2 OS1 C13 C14 H201 180.000 5.00 2 -1MK sp2_sp2_3 OS1 C13 C14 OS1 180.000 5.00 2 -1MK P_sp2_sp2_21 C18 C13 C14 C15 180.000 10.00 2 -1MK P_sp2_sp2_22 C18 C13 C14 H201 0.000 10.00 2 -1MK sp2_sp2_4 C18 C13 C14 OS1 0.000 5.00 2 -1MK P_sp2_sp2_23 C19 C13 C14 C15 0.000 10.00 2 -1MK P_sp2_sp2_24 C19 C13 C14 H201 0.000 10.00 2 -1MK sp2_sp2_5 C19 C13 C14 OS1 0.000 5.00 2 -1MK P_sp2_sp2_25 C13 C14 C15 C16 0.000 10.00 2 -1MK P_sp2_sp2_26 C13 C14 C15 H211 180.000 10.00 2 -1MK sp2_sp2_6 C13 C14 C15 OS1 180.000 5.00 2 -1MK P_sp2_sp2_27 H201 C14 C15 C16 180.000 10.00 2 -1MK P_sp2_sp2_28 H201 C14 C15 H211 0.000 10.00 2 -1MK sp2_sp2_7 H201 C14 C15 OS1 0.000 5.00 2 -1MK sp2_sp2_8 OS1 C14 C15 C16 0.000 5.00 2 -1MK sp2_sp2_9 OS1 C14 C15 H211 0.000 5.00 2 -1MK sp2_sp2_10 OS1 C14 C15 OS1 0.000 5.00 2 -1MK sp2_sp2_11 C14 C15 C16 OS1 0.000 5.00 2 -1MK P_sp2_sp2_29 C14 C15 C16 C17 180.000 10.00 2 -1MK P_sp2_sp2_30 C14 C15 C16 C20 180.000 10.00 2 -1MK sp2_sp2_12 H211 C15 C16 OS1 180.000 5.00 2 -1MK P_sp2_sp2_31 H211 C15 C16 C17 0.000 10.00 2 -1MK P_sp2_sp2_32 H211 C15 C16 C20 0.000 10.00 2 -1MK sp2_sp2_13 OS1 C15 C16 OS1 0.000 5.00 2 -1MK sp2_sp2_14 OS1 C15 C16 C17 0.000 5.00 2 -1MK sp2_sp2_15 OS1 C15 C16 C20 0.000 5.00 2 -1MK sp2_sp2_16 OS1 C16 C17 C18 0.000 5.00 2 -1MK sp2_sp2_17 OS1 C16 C17 H221 180.000 5.00 2 -1MK sp2_sp2_18 OS1 C16 C17 OS1 180.000 5.00 2 -1MK P_sp2_sp2_33 C15 C16 C17 C18 180.000 10.00 2 -1MK P_sp2_sp2_34 C15 C16 C17 H221 0.000 10.00 2 -1MK sp2_sp2_19 C15 C16 C17 OS1 0.000 5.00 2 -1MK P_sp2_sp2_35 C20 C16 C17 C18 0.000 10.00 2 -1MK P_sp2_sp2_36 C20 C16 C17 H221 0.000 10.00 2 -1MK sp2_sp2_20 C20 C16 C17 OS1 0.000 5.00 2 -1MK P_sp2_sp2_37 C16 C17 C18 C13 0.000 10.00 2 -1MK P_sp2_sp2_38 C16 C17 C18 H231 180.000 10.00 2 -1MK sp2_sp2_21 C16 C17 C18 OS1 180.000 5.00 2 -1MK P_sp2_sp2_39 H221 C17 C18 C13 180.000 10.00 2 -1MK P_sp2_sp2_40 H221 C17 C18 H231 0.000 10.00 2 -1MK sp2_sp2_22 H221 C17 C18 OS1 0.000 5.00 2 -1MK sp2_sp2_23 OS1 C17 C18 C13 0.000 5.00 2 -1MK sp2_sp2_24 OS1 C17 C18 H231 0.000 5.00 2 -1MK sp2_sp2_25 OS1 C17 C18 OS1 0.000 5.00 2 -1MK sp2_sp2_26 OS1 C13 C14 C15 0.000 5.00 2 -1MK sp2_sp2_27 OS1 C13 C14 H201 180.000 5.00 2 -1MK sp2_sp2_28 OS1 C13 C14 OS1 180.000 5.00 2 -1MK P_sp2_sp2_41 C18 C13 C14 C15 180.000 10.00 2 -1MK P_sp2_sp2_42 C18 C13 C14 H201 0.000 10.00 2 -1MK sp2_sp2_29 C18 C13 C14 OS1 0.000 5.00 2 -1MK P_sp2_sp2_43 C19 C13 C14 C15 0.000 10.00 2 -1MK P_sp2_sp2_44 C19 C13 C14 H201 0.000 10.00 2 -1MK sp2_sp2_30 C19 C13 C14 OS1 0.000 5.00 2 -1MK sp2_sp2_31 OS1 C13 C18 C17 0.000 5.00 2 -1MK sp2_sp2_32 OS1 C13 C18 H231 180.000 5.00 2 -1MK sp2_sp2_33 OS1 C13 C18 OS1 180.000 5.00 2 -1MK P_sp2_sp2_45 C14 C13 C18 C17 180.000 10.00 2 -1MK P_sp2_sp2_46 C14 C13 C18 H231 0.000 10.00 2 -1MK sp2_sp2_34 C14 C13 C18 OS1 0.000 5.00 2 -1MK P_sp2_sp2_47 C19 C13 C18 C17 0.000 10.00 2 -1MK P_sp2_sp2_48 C19 C13 C18 H231 0.000 10.00 2 -1MK sp2_sp2_35 C19 C13 C18 OS1 0.000 5.00 2 -1MK P_sp2_sp2_49 C13 C14 C15 C16 0.000 10.00 2 -1MK P_sp2_sp2_50 C13 C14 C15 H211 180.000 10.00 2 -1MK sp2_sp2_36 C13 C14 C15 OS1 180.000 5.00 2 -1MK P_sp2_sp2_51 H201 C14 C15 C16 180.000 10.00 2 -1MK P_sp2_sp2_52 H201 C14 C15 H211 0.000 10.00 2 -1MK sp2_sp2_37 H201 C14 C15 OS1 0.000 5.00 2 -1MK sp2_sp2_38 OS1 C14 C15 C16 0.000 5.00 2 -1MK sp2_sp2_39 OS1 C14 C15 H211 0.000 5.00 2 -1MK sp2_sp2_40 OS1 C14 C15 OS1 0.000 5.00 2 -1MK sp2_sp2_41 C14 C15 C16 OS1 0.000 5.00 2 -1MK P_sp2_sp2_53 C14 C15 C16 C17 180.000 10.00 2 -1MK P_sp2_sp2_54 C14 C15 C16 C20 180.000 10.00 2 -1MK sp2_sp2_42 H211 C15 C16 OS1 180.000 5.00 2 -1MK P_sp2_sp2_55 H211 C15 C16 C17 0.000 10.00 2 -1MK P_sp2_sp2_56 H211 C15 C16 C20 0.000 10.00 2 -1MK sp2_sp2_43 OS1 C15 C16 OS1 0.000 5.00 2 -1MK sp2_sp2_44 OS1 C15 C16 C17 0.000 5.00 2 -1MK sp2_sp2_45 OS1 C15 C16 C20 0.000 5.00 2 -1MK sp2_sp2_46 OS1 C16 C17 C18 0.000 5.00 2 -1MK sp2_sp2_47 OS1 C16 C17 H221 180.000 5.00 2 -1MK sp2_sp2_48 OS1 C16 C17 OS1 180.000 5.00 2 -1MK P_sp2_sp2_57 C15 C16 C17 C18 180.000 10.00 2 -1MK P_sp2_sp2_58 C15 C16 C17 H221 0.000 10.00 2 -1MK sp2_sp2_49 C15 C16 C17 OS1 0.000 5.00 2 -1MK P_sp2_sp2_59 C20 C16 C17 C18 0.000 10.00 2 -1MK P_sp2_sp2_60 C20 C16 C17 H221 0.000 10.00 2 -1MK sp2_sp2_50 C20 C16 C17 OS1 0.000 5.00 2 -1MK P_sp2_sp2_61 C16 C17 C18 C13 0.000 10.00 2 -1MK P_sp2_sp2_62 C16 C17 C18 H231 180.000 10.00 2 -1MK sp2_sp2_51 C16 C17 C18 OS1 180.000 5.00 2 -1MK P_sp2_sp2_63 H221 C17 C18 C13 180.000 10.00 2 -1MK P_sp2_sp2_64 H221 C17 C18 H231 0.000 10.00 2 -1MK sp2_sp2_52 H221 C17 C18 OS1 0.000 5.00 2 -1MK sp2_sp2_53 OS1 C17 C18 C13 0.000 5.00 2 -1MK sp2_sp2_54 OS1 C17 C18 H231 0.000 5.00 2 -1MK sp2_sp2_55 OS1 C17 C18 OS1 0.000 5.00 2 -1MK P_sp2_sp2_65 N1 C1 C2 C3 0.000 10.00 2 -1MK P_sp2_sp2_66 N1 C1 C2 H2 180.000 10.00 2 -1MK P_sp2_sp2_67 H1 C1 C2 C3 180.000 10.00 2 -1MK P_sp2_sp2_68 H1 C1 C2 H2 0.000 10.00 2 -1MK P_sp2_sp2_69 C1 C2 C3 C4 0.000 10.00 2 -1MK P_sp2_sp2_70 C1 C2 C3 H3 180.000 10.00 2 -1MK P_sp2_sp2_71 H2 C2 C3 C4 180.000 10.00 2 -1MK P_sp2_sp2_72 H2 C2 C3 H3 0.000 10.00 2 -1MK P_sp2_sp2_73 C2 C3 C4 C5 0.000 10.00 2 -1MK P_sp2_sp2_74 C2 C3 C4 H4 180.000 10.00 2 -1MK P_sp2_sp2_75 H3 C3 C4 C5 180.000 10.00 2 -1MK P_sp2_sp2_76 H3 C3 C4 H4 0.000 10.00 2 -1MK P_sp2_sp2_77 C3 C4 C5 N1 0.000 10.00 2 -1MK P_sp2_sp2_78 C3 C4 C5 C6 180.000 10.00 2 -1MK P_sp2_sp2_79 H4 C4 C5 N1 180.000 10.00 2 -1MK P_sp2_sp2_80 H4 C4 C5 C6 0.000 10.00 2 -1MK P_sp2_sp2_81 C4 C5 N1 C1 0.000 10.00 2 -1MK sp2_sp2_56 C4 C5 N1 OS1 180.000 5.00 2 -1MK P_sp2_sp2_82 C6 C5 N1 C1 180.000 10.00 2 -1MK sp2_sp2_57 C6 C5 N1 OS1 0.000 5.00 2 -1MK sp2_sp2_58 N1 C5 C6 S1 0.000 5.00 2 -1MK sp2_sp2_59 N1 C5 C6 N2 180.000 5.00 2 -1MK sp2_sp2_60 C4 C5 C6 S1 180.000 5.00 2 -1MK sp2_sp2_61 C4 C5 C6 N2 0.000 5.00 2 -1MK other_tor_1 OS1 S1 C6 C5 0.000 10.00 1 -1MK other_tor_2 OS1 S1 C6 N2 180.000 10.00 1 -1MK other_tor_3 N1 OS1 S1 C6 180.000 10.00 1 -1MK other_tor_4 C13 OS1 N1 C1 90.000 10.00 1 -1MK other_tor_5 C13 OS1 N1 C5 -90.000 10.00 1 -1MK P_sp2_sp2_83 C2 C1 N1 C5 0.000 10.00 2 -1MK sp2_sp2_62 C2 C1 N1 OS1 180.000 5.00 2 -1MK P_sp2_sp2_84 H1 C1 N1 C5 180.000 10.00 2 -1MK sp2_sp2_63 H1 C1 N1 OS1 0.000 5.00 2 -1MK sp2_sp2_64 C5 C6 N2 C7 180.000 5.00 2 -1MK sp2_sp2_65 C5 C6 N2 H12 0.000 5.00 2 -1MK sp2_sp2_66 S1 C6 N2 C7 0.000 5.00 2 -1MK sp2_sp2_67 S1 C6 N2 H12 180.000 5.00 2 -1MK P_sp2_sp2_85 C11 C12 C7 C8 0.000 10.00 2 -1MK P_sp2_sp2_86 C11 C12 C7 N2 180.000 10.00 2 -1MK P_sp2_sp2_87 H8 C12 C7 C8 180.000 10.00 2 -1MK P_sp2_sp2_88 H8 C12 C7 N2 0.000 10.00 2 -1MK sp2_sp2_68 C8 C7 N2 C6 180.000 5.00 2 -1MK sp2_sp2_69 C8 C7 N2 H12 0.000 5.00 2 -1MK sp2_sp2_70 C12 C7 N2 C6 0.000 5.00 2 -1MK sp2_sp2_71 C12 C7 N2 H12 180.000 5.00 2 -1MK sp2_sp3_1 OS1 C13 C19 H14 0.000 10.00 6 -1MK sp2_sp3_2 OS1 C13 C19 H15 120.000 10.00 6 -1MK sp2_sp3_3 OS1 C13 C19 H16 -120.000 10.00 6 -1MK sp2_sp3_4 C14 C13 C19 H14 180.000 10.00 6 -1MK sp2_sp3_5 C14 C13 C19 H15 -60.000 10.00 6 -1MK sp2_sp3_6 C14 C13 C19 H16 60.000 10.00 6 -1MK sp2_sp3_7 C18 C13 C19 H14 0.000 10.00 6 -1MK sp2_sp3_8 C18 C13 C19 H15 0.000 10.00 6 -1MK sp2_sp3_9 C18 C13 C19 H16 0.000 10.00 6 -1MK sp2_sp3_10 OS1 C16 C20 H17 0.000 10.00 6 -1MK sp2_sp3_11 OS1 C16 C20 C21 120.000 10.00 6 -1MK sp2_sp3_12 OS1 C16 C20 C22 -120.000 10.00 6 -1MK sp2_sp3_13 C15 C16 C20 H17 180.000 10.00 6 -1MK sp2_sp3_14 C15 C16 C20 C21 -60.000 10.00 6 -1MK sp2_sp3_15 C15 C16 C20 C22 60.000 10.00 6 -1MK sp2_sp3_16 C17 C16 C20 H17 0.000 10.00 6 -1MK sp2_sp3_17 C17 C16 C20 C21 0.000 10.00 6 -1MK sp2_sp3_18 C17 C16 C20 C22 0.000 10.00 6 -1MK sp3_sp3_1 C16 C20 C21 H18 180.000 10.00 3 -1MK sp3_sp3_2 C16 C20 C21 H19 -60.000 10.00 3 -1MK sp3_sp3_3 C16 C20 C21 H20 60.000 10.00 3 -1MK sp3_sp3_4 C22 C20 C21 H18 60.000 10.00 3 -1MK sp3_sp3_5 C22 C20 C21 H19 180.000 10.00 3 -1MK sp3_sp3_6 C22 C20 C21 H20 -60.000 10.00 3 -1MK sp3_sp3_7 H17 C20 C21 H18 -60.000 10.00 3 -1MK sp3_sp3_8 H17 C20 C21 H19 60.000 10.00 3 -1MK sp3_sp3_9 H17 C20 C21 H20 180.000 10.00 3 -1MK sp3_sp3_10 C16 C20 C22 H21 180.000 10.00 3 -1MK sp3_sp3_11 C16 C20 C22 H22 -60.000 10.00 3 -1MK sp3_sp3_12 C16 C20 C22 H23 60.000 10.00 3 -1MK sp3_sp3_13 C21 C20 C22 H21 60.000 10.00 3 -1MK sp3_sp3_14 C21 C20 C22 H22 180.000 10.00 3 -1MK sp3_sp3_15 C21 C20 C22 H23 -60.000 10.00 3 -1MK sp3_sp3_16 H17 C20 C22 H21 -60.000 10.00 3 -1MK sp3_sp3_17 H17 C20 C22 H22 60.000 10.00 3 -1MK sp3_sp3_18 H17 C20 C22 H23 180.000 10.00 3 +1MK const_0 N1 C1 C2 C3 0.000 0.0 1 +1MK const_1 C2 C1 N1 C5 0.000 0.0 1 +1MK const_2 F1 C10 C9 C8 180.000 0.0 1 +1MK const_3 F1 C10 C11 C12 180.000 0.0 1 +1MK const_4 C10 C11 C12 C7 0.000 0.0 1 +1MK const_5 C19 C13 C14 C15 180.000 0.0 1 +1MK const_6 C19 C13 C18 C17 180.000 0.0 1 +1MK sp2_sp3_1 C14 C13 C19 H14 150.000 20.0 6 +1MK const_7 C13 C14 C15 C16 0.000 0.0 1 +1MK const_8 C14 C15 C16 C20 180.000 0.0 1 +1MK const_9 C20 C16 C17 C18 180.000 0.0 1 +1MK sp2_sp3_2 C15 C16 C20 C21 -90.000 20.0 6 +1MK const_10 C16 C17 C18 C13 0.000 0.0 1 +1MK const_11 C1 C2 C3 C4 0.000 0.0 1 +1MK sp3_sp3_1 C22 C20 C21 H18 60.000 10.0 3 +1MK sp3_sp3_2 C21 C20 C22 H21 180.000 10.0 3 +1MK const_12 C2 C3 C4 C5 0.000 0.0 1 +1MK const_13 C3 C4 C5 C6 180.000 0.0 1 +1MK sp2_sp2_1 C4 C5 C6 S1 0.000 5.0 2 +1MK const_14 C6 C5 N1 C1 180.000 0.0 1 +1MK sp2_sp2_2 S1 C6 N2 C7 0.000 5.0 2 +1MK const_15 C11 C12 C7 N2 180.000 0.0 1 +1MK sp2_sp2_3 C8 C7 N2 C6 180.000 5.0 2 +1MK const_16 N2 C7 C8 C9 180.000 0.0 1 +1MK const_17 C7 C8 C9 C10 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +1MK chir_1 C20 C16 C21 C22 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -1MK plan-1 C5 0.020 -1MK plan-1 C6 0.020 -1MK plan-1 N2 0.020 -1MK plan-1 S1 0.020 -1MK plan-2 C1 0.020 -1MK plan-2 C2 0.020 -1MK plan-2 C3 0.020 -1MK plan-2 C4 0.020 -1MK plan-2 C5 0.020 -1MK plan-2 C6 0.020 -1MK plan-2 H1 0.020 -1MK plan-2 H2 0.020 -1MK plan-2 H3 0.020 -1MK plan-2 H4 0.020 -1MK plan-2 N1 0.020 -1MK plan-3 C10 0.020 -1MK plan-3 C11 0.020 -1MK plan-3 C12 0.020 -1MK plan-3 C7 0.020 -1MK plan-3 C8 0.020 -1MK plan-3 C9 0.020 -1MK plan-3 F1 0.020 -1MK plan-3 H5 0.020 -1MK plan-3 H6 0.020 -1MK plan-3 H7 0.020 -1MK plan-3 H8 0.020 -1MK plan-3 N2 0.020 -1MK plan-4 C6 0.020 -1MK plan-4 C7 0.020 -1MK plan-4 H12 0.020 -1MK plan-4 N2 0.020 -1MK plan-5 C13 0.020 -1MK plan-5 C14 0.020 -1MK plan-5 C15 0.020 -1MK plan-5 C16 0.020 -1MK plan-5 C17 0.020 -1MK plan-5 C18 0.020 -1MK plan-5 C19 0.020 -1MK plan-5 C20 0.020 -1MK plan-5 H201 0.020 -1MK plan-5 H211 0.020 -1MK plan-5 H221 0.020 -1MK plan-5 H231 0.020 +1MK plan-1 C1 0.020 +1MK plan-1 C2 0.020 +1MK plan-1 C3 0.020 +1MK plan-1 C4 0.020 +1MK plan-1 C5 0.020 +1MK plan-1 C6 0.020 +1MK plan-1 H1 0.020 +1MK plan-1 H2 0.020 +1MK plan-1 H3 0.020 +1MK plan-1 H4 0.020 +1MK plan-1 N1 0.020 +1MK plan-2 C10 0.020 +1MK plan-2 C11 0.020 +1MK plan-2 C12 0.020 +1MK plan-2 C7 0.020 +1MK plan-2 C8 0.020 +1MK plan-2 C9 0.020 +1MK plan-2 F1 0.020 +1MK plan-2 H5 0.020 +1MK plan-2 H6 0.020 +1MK plan-2 H7 0.020 +1MK plan-2 H8 0.020 +1MK plan-2 N2 0.020 +1MK plan-3 C13 0.020 +1MK plan-3 C14 0.020 +1MK plan-3 C15 0.020 +1MK plan-3 C16 0.020 +1MK plan-3 C17 0.020 +1MK plan-3 C18 0.020 +1MK plan-3 C19 0.020 +1MK plan-3 C20 0.020 +1MK plan-3 H201 0.020 +1MK plan-3 H211 0.020 +1MK plan-3 H221 0.020 +1MK plan-3 H231 0.020 +1MK plan-4 C5 0.020 +1MK plan-4 C6 0.020 +1MK plan-4 N2 0.020 +1MK plan-4 S1 0.020 +1MK plan-5 C6 0.020 +1MK plan-5 C7 0.020 +1MK plan-5 H12 0.020 +1MK plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +1MK ring-1 C1 YES +1MK ring-1 C2 YES +1MK ring-1 C3 YES +1MK ring-1 C4 YES +1MK ring-1 C5 YES +1MK ring-1 N1 YES +1MK ring-2 C7 YES +1MK ring-2 C8 YES +1MK ring-2 C9 YES +1MK ring-2 C10 YES +1MK ring-2 C11 YES +1MK ring-2 C12 YES +1MK ring-3 C13 YES +1MK ring-3 C14 YES +1MK ring-3 C15 YES +1MK ring-3 C16 YES +1MK ring-3 C17 YES +1MK ring-3 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1MK acedrg 300 "dictionary generator" +1MK acedrg_database 12 "data source" +1MK rdkit 2019.09.1 "Chemoinformatics tool" +1MK servalcat 0.4.88 'optimization tool' diff --git a/2/2T8.cif b/2/2T8.cif index 7f1023e2a6..100fe2e03d 100644 --- a/2/2T8.cif +++ b/2/2T8.cif @@ -7,43 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2T8 2T8 'carbonyl(tetrachloro)oxidoiridium ' NON-POLYMER 8 8 . +2T8 2T8 carbonyl(tetrachloro)oxidoiridium NON-POLYMER 7 7 . data_comp_2T8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2T8 IR IR IR 0 0.000 0.000 -0.116 -2T8 C C C 0.000 -0.000 0.000 2.034 -2T8 O O O 1.000 -0.000 0.000 3.038 -2T8 CL1 CL CL 0.000 -0.022 -2.360 -0.116 -2T8 CL2 CL CL 0.000 2.360 -0.022 -0.116 -2T8 O2 O O -1.000 0.000 -0.000 -2.116 -2T8 CL3 CL CL 0.000 0.022 2.360 -0.116 -2T8 CL4 CL CL 0.000 -2.360 0.022 -0.116 +2T8 IR IR IR IR 8.00 -10.769 -10.736 -18.577 +2T8 C C C C -2 -12.077 -12.153 -18.175 +2T8 O O O O 0 -12.887 -13.030 -17.926 +2T8 CL1 CL1 CL CL -1 -10.704 -11.432 -20.821 +2T8 CL2 CL2 CL CL -1 -9.013 -12.212 -18.069 +2T8 O2 O2 O O -2 -9.434 -9.290 -18.988 +2T8 CL3 CL3 CL CL -1 -10.597 -10.476 -16.198 +2T8 CL4 CL4 CL CL -1 -11.827 -8.614 -18.952 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2T8 C C(O) +2T8 O O(C) +2T8 CL1 Cl +2T8 CL2 Cl +2T8 O2 O +2T8 CL3 Cl +2T8 CL4 Cl loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2T8 IR C SING 1.899 0.020 1.899 0.020 -2T8 IR CL2 SING 2.399 0.020 2.399 0.020 -2T8 IR CL4 SING 2.399 0.020 2.399 0.020 -2T8 C O TRIP 1.143 0.020 1.143 0.020 -2T8 IR CL3 SING 2.399 0.020 2.399 0.020 -2T8 IR CL1 SING 2.399 0.020 2.399 0.020 -2T8 IR O2 SING 2.090 0.020 2.090 0.020 +2T8 IR C SING n 1.97 0.07 1.97 0.07 +2T8 IR CL2 SING n 2.35 0.02 2.35 0.02 +2T8 IR CL4 SING n 2.400 0.04 2.400 0.04 +2T8 IR CL3 SING n 2.400 0.04 2.400 0.04 +2T8 IR CL1 SING n 2.35 0.02 2.35 0.02 +2T8 IR O2 SING n 2.01 0.07 2.01 0.07 +2T8 C O DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -52,46 +66,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2T8 C IR CL2 90.000 3.00 -2T8 C IR CL2 180.000 3.00 -2T8 C IR CL4 90.000 3.00 -2T8 C IR CL4 180.000 3.00 -2T8 C IR CL3 90.000 3.00 -2T8 C IR CL3 180.000 3.00 -2T8 C IR CL1 90.000 3.00 -2T8 C IR CL1 180.000 3.00 -2T8 C IR O2 90.000 3.00 -2T8 C IR O2 180.000 3.00 -2T8 CL2 IR CL4 90.000 3.00 -2T8 CL2 IR CL4 180.000 3.00 -2T8 CL2 IR CL3 90.000 3.00 -2T8 CL2 IR CL3 180.000 3.00 -2T8 CL2 IR CL1 90.000 3.00 -2T8 CL2 IR CL1 180.000 3.00 -2T8 CL2 IR O2 90.000 3.00 -2T8 CL2 IR O2 180.000 3.00 -2T8 CL4 IR CL3 90.000 3.00 -2T8 CL4 IR CL3 180.000 3.00 -2T8 CL4 IR CL1 90.000 3.00 -2T8 CL4 IR CL1 180.000 3.00 -2T8 CL4 IR O2 90.000 3.00 -2T8 CL4 IR O2 180.000 3.00 -2T8 CL3 IR CL1 90.000 3.00 -2T8 CL3 IR CL1 180.000 3.00 -2T8 CL3 IR O2 90.000 3.00 -2T8 CL3 IR O2 180.000 3.00 -2T8 CL1 IR O2 90.000 3.00 -2T8 CL1 IR O2 180.000 3.00 -2T8 IR C O 176.395 2.53 +2T8 IR C O 180.00 5.0 +2T8 C IR CL1 90.0 5.0 +2T8 C IR CL2 90.0 5.0 +2T8 C IR O2 180.0 5.0 +2T8 C IR CL1 90.0 5.0 +2T8 C IR CL2 90.0 5.0 +2T8 CL1 IR CL2 90.0 5.0 +2T8 CL1 IR O2 90.0 5.0 +2T8 CL1 IR CL1 180.0 5.0 +2T8 CL1 IR CL2 90.0 5.0 +2T8 CL2 IR O2 90.0 5.0 +2T8 CL2 IR CL1 90.0 5.0 +2T8 CL2 IR CL2 180.0 5.0 +2T8 O2 IR CL1 90.0 5.0 +2T8 O2 IR CL2 90.0 5.0 +2T8 CL1 IR CL2 90.0 5.0 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -2T8 other_tor_1 O C IR CL2 180.000 10.00 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2T8 acedrg 300 'dictionary generator' +2T8 'acedrg_database' 12 'data source' +2T8 rdkit 2019.09.1 'Chemoinformatics tool' +2T8 servalcat 0.4.88 'optimization tool' +2T8 metalCoord 0.1.47 'metal coordination analysis' diff --git a/6/6LL.cif b/6/6LL.cif index 8e62a83d8f..4d620628ed 100644 --- a/6/6LL.cif +++ b/6/6LL.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6LL 6LL 'TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBD' NON-POLYMER 17 17 . +6LL 6LL TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM NON-POLYMER 1 0 . data_comp_6LL loop_ @@ -15,171 +15,67 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6LL O12 O O 0.000 0.031 0.013 0.012 -6LL MO3 MO MO 0.000 -0.923 0.156 1.463 -6LL O5 O O 0.000 -1.501 1.717 0.955 -6LL O6 O O 0.000 -1.866 0.287 2.924 -6LL O9 O O 0.000 0.423 0.927 2.267 -6LL O11 O O 0.000 -0.337 -1.402 1.990 -6LL O3 O O2 0.000 -2.471 -0.722 0.538 -6LL MO2 MO MO 0.000 -3.254 0.195 -1.050 -6LL O4 O O 0.000 -3.790 1.504 -0.052 -6LL O8 O O 0.000 -1.758 1.006 -1.350 -6LL O14 O O2 0.000 -5.025 -0.788 -0.839 -6LL MO1 MO MO 0.000 -4.651 -0.960 -2.830 -6LL O2 O O2 0.000 -2.741 -1.343 -2.271 -6LL O7 O O 0.000 -4.241 -1.054 -4.508 -6LL O1 O O 0.000 -5.052 -2.645 -2.830 -6LL O18 O O2 0.000 -4.111 1.000 -2.714 -6LL O13 O O 0.000 -6.287 -0.566 -3.243 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -6LL O12 n/a MO3 START -6LL MO3 O12 O3 . -6LL O5 MO3 . . -6LL O6 MO3 . . -6LL O9 MO3 . . -6LL O11 MO3 . . -6LL O3 MO3 MO2 . -6LL MO2 O3 O14 . -6LL O4 MO2 . . -6LL O8 MO2 . . -6LL O14 MO2 MO1 . -6LL MO1 O14 O13 . -6LL O2 MO1 . . -6LL O7 MO1 . . -6LL O1 MO1 . . -6LL O18 MO1 . . -6LL O13 MO1 . END -6LL MO2 O2 . ADD -6LL MO2 O18 . ADD +6LL MO3 MO MO 0 79.861 -13.371 34.877 +6LL O3 O O -2 78.283 -13.951 35.904 +6LL MO2 MO MO 0 77.891 -13.747 37.824 +6LL O2 O O -2 79.687 -14.108 38.547 +6LL O4 O O -2 76.246 -12.935 37.105 +6LL O8 O O -2 77.118 -15.461 38.411 +6LL MO1 MO MO 0 79.657 -12.580 39.789 +6LL O7 O O -2 80.501 -13.592 41.253 +6LL O1 O O -2 81.276 -11.700 39.091 +6LL O5 O O -2 79.741 -11.470 35.377 +6LL O6 O O -2 81.144 -12.750 36.236 +6LL O9 O O -2 81.534 -12.523 34.276 +6LL O18 O O -2 77.772 -13.145 39.696 +6LL O13 O O -2 78.759 -11.156 40.813 +6LL O14 O O -2 78.687 -11.981 38.182 +6LL O11 O O -2 80.423 -15.085 34.085 +6LL O12 O O -2 78.770 -12.600 33.429 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6LL O11 MO3 double 1.744 0.020 1.744 0.020 -6LL MO3 O12 double 1.743 0.020 1.743 0.020 -6LL O5 MO3 double 1.743 0.020 1.743 0.020 -6LL O6 MO3 double 1.743 0.020 1.743 0.020 -6LL O9 MO3 double 1.743 0.020 1.743 0.020 -6LL O3 MO3 single 2.000 0.020 2.000 0.020 -6LL MO2 O3 single 1.993 0.020 1.993 0.020 -6LL MO2 O2 single 2.003 0.020 2.003 0.020 -6LL O4 MO2 double 1.737 0.020 1.737 0.020 -6LL O8 MO2 double 1.735 0.020 1.735 0.020 -6LL MO2 O18 single 2.008 0.020 2.008 0.020 -6LL O7 MO1 double 1.736 0.020 1.736 0.020 -6LL O1 MO1 double 1.736 0.020 1.736 0.020 -6LL O14 MO2 single 2.008 0.020 2.008 0.020 -6LL O13 MO1 double 1.738 0.020 1.738 0.020 -6LL O2 MO1 single 2.003 0.020 2.003 0.020 -6LL MO1 O14 single 2.008 0.020 2.008 0.020 -6LL O18 MO1 single 2.008 0.020 2.008 0.020 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -6LL O12 MO3 O5 90.000 3.000 -6LL O12 MO3 O6 180.000 3.000 -6LL O12 MO3 O9 90.000 3.000 -6LL O12 MO3 O11 90.000 3.000 -6LL O12 MO3 O3 90.000 3.000 -6LL O5 MO3 O6 90.000 3.000 -6LL O5 MO3 O9 90.000 3.000 -6LL O6 MO3 O9 90.000 3.000 -6LL O5 MO3 O11 180.000 3.000 -6LL O6 MO3 O11 90.000 3.000 -6LL O9 MO3 O11 90.000 3.000 -6LL O5 MO3 O3 90.000 3.000 -6LL O6 MO3 O3 90.000 3.000 -6LL O9 MO3 O3 180.000 3.000 -6LL O11 MO3 O3 90.000 3.000 -6LL MO3 O3 MO2 114.004 3.000 -6LL O3 MO2 O4 90.000 3.000 -6LL O3 MO2 O8 90.000 3.000 -6LL O3 MO2 O14 90.000 3.000 -6LL O3 MO2 O2 90.000 3.000 -6LL O3 MO2 O18 180.000 3.000 -6LL O4 MO2 O8 90.000 3.000 -6LL O4 MO2 O14 90.000 3.000 -6LL O8 MO2 O14 180.000 3.000 -6LL O2 MO2 O18 90.000 3.000 -6LL O4 MO2 O2 180.000 3.000 -6LL O8 MO2 O2 90.000 3.000 -6LL O14 MO2 O2 90.000 3.000 -6LL O4 MO2 O18 90.000 3.000 -6LL O8 MO2 O18 90.000 3.000 -6LL O14 MO2 O18 90.000 3.000 -6LL MO2 O14 MO1 84.302 3.000 -6LL O14 MO1 O2 90.000 3.000 -6LL O14 MO1 O7 180.000 3.000 -6LL O14 MO1 O1 90.000 3.000 -6LL O14 MO1 O18 90.000 3.000 -6LL O14 MO1 O13 90.000 3.000 -6LL O2 MO1 O7 90.000 3.000 -6LL O2 MO1 O1 90.000 3.000 -6LL O7 MO1 O1 90.000 3.000 -6LL O2 MO1 O18 90.000 3.000 -6LL O7 MO1 O18 90.000 3.000 -6LL O1 MO1 O18 180.000 3.000 -6LL O2 MO1 O13 180.000 3.000 -6LL O7 MO1 O13 90.000 3.000 -6LL O1 MO1 O13 90.000 3.000 -6LL O18 MO1 O13 90.000 3.000 -6LL MO1 O2 MO2 84.564 3.000 -6LL MO1 O18 MO2 84.290 3.000 +6LL MO3 O11 DOUB 1.970 0.04 1.970 0.04 +6LL MO3 O12 DOUB 1.970 0.04 1.970 0.04 +6LL MO3 O5 DOUB 1.970 0.04 1.970 0.04 +6LL MO3 O6 DOUB 1.970 0.04 1.970 0.04 +6LL MO3 O9 DOUB 1.970 0.04 1.970 0.04 +6LL MO3 O3 SING 1.970 0.04 1.970 0.04 +6LL O3 MO2 SING 1.970 0.04 1.970 0.04 +6LL MO2 O2 SING 1.970 0.04 1.970 0.04 +6LL MO2 O4 DOUB 1.970 0.04 1.970 0.04 +6LL MO2 O8 DOUB 1.970 0.04 1.970 0.04 +6LL MO2 O18 SING 1.970 0.04 1.970 0.04 +6LL MO1 O7 DOUB 1.970 0.04 1.970 0.04 +6LL MO1 O1 DOUB 1.970 0.04 1.970 0.04 +6LL MO2 O14 SING 1.970 0.04 1.970 0.04 +6LL MO1 O13 DOUB 1.970 0.04 1.970 0.04 +6LL MO1 O2 SING 1.970 0.04 1.970 0.04 +6LL MO1 O14 SING 1.970 0.04 1.970 0.04 +6LL MO1 O18 SING 1.970 0.04 1.970 0.04 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -6LL var_1 MO2 O3 MO3 O12 0.000 20.000 3 -6LL var_2 MO3 O3 MO2 O14 0.000 20.000 3 -6LL var_3 MO1 O2 MO2 O14 0.000 20.000 3 -6LL var_4 MO1 O18 MO2 O14 0.000 20.000 3 -6LL var_5 MO1 O14 MO2 O2 0.000 20.000 3 -6LL var_6 MO2 O14 MO1 O2 0.000 20.000 3 -6LL var_7 MO2 O2 MO1 O14 0.000 20.000 3 -6LL var_8 MO2 O18 MO1 O14 0.000 20.000 3 +_acedrg_chem_comp_description_generator.comp_id +_acedrg_chem_comp_description_generator.program_name +_acedrg_chem_comp_description_generator.program_version +_acedrg_chem_comp_description_generator.descriptor +6LL acedrg 300 "dictionary generator" +6LL acedrg_database 12 "data source" loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -6LL chir_01 MO3 O12 O6 O5 cross4 O9 O11 O3 . . -6LL chir_02 MO2 O3 O18 O14 cross4 O2 O8 O4 . . -6LL chir_03 MO1 O14 O7 O2 cross4 O18 O13 O1 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6LL servalcat 0.4.88 'optimization tool' diff --git a/6/6WO.cif b/6/6WO.cif index 1441af3323..95a92d2b62 100644 --- a/6/6WO.cif +++ b/6/6WO.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6WO 6WO 'OXO-TUNGSTEN(VI) ' NON-POLYMER 2 2 . +6WO 6WO OXO-TUNGSTEN(VI) NON-POLYMER 1 0 . data_comp_6WO loop_ @@ -15,21 +15,12 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -6WO O1 O O 0.000 0.000 0.000 0.000 -6WO W W W 4.000 -1.490 0.000 0.924 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -6WO O1 n/a W START -6WO W O1 . END +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +6WO W W W 4.00 -5.3200 46.6590 32.0910 +6WO O1 O O -2.00 -4.7820 45.5400 30.7260 loop_ _chem_comp_bond.comp_id @@ -40,4 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6WO W O1 double 2.040 0.020 2.040 0.020 +6WO W O1 DOUB 2.1 0.07 2.1 0.07 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6WO acedrg 300 'dictionary generator' +6WO 'acedrg_database' 12 'data source' +6WO rdkit 2019.09.1 'Chemoinformatics tool' +6WO metalCoord 0.1.47 'metal coordination analysis' +6WO servalcat 0.4.88 'optimization tool' diff --git a/9/9Q8.cif b/9/9Q8.cif index dfb8b41327..f8a9bcf81f 100644 --- a/9/9Q8.cif +++ b/9/9Q8.cif @@ -7,31 +7,35 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9Q8 9Q8 'tris(oxidaniumylidynemethyl)-tris(ox' NON-POLYMER 13 10 . +9Q8 9Q8 tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium NON-POLYMER 15 9 . data_comp_9Q8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9Q8 O3 O O 1.000 -0.123 0.084 -0.087 -9Q8 C3 C CSP 0.000 -1.127 0.183 -0.046 -9Q8 RU RU RU 0.000 -2.959 0.331 -0.014 -9Q8 C1 C CSP 0.000 -3.073 -0.809 -1.446 -9Q8 O1 O O 1.000 -3.129 -1.409 -2.252 -9Q8 O6 O OH1 0.000 -3.052 -1.102 1.137 -9Q8 H2 H H 0.000 -2.191 -1.479 1.366 -9Q8 O5 O OH1 0.000 -2.863 1.767 -1.164 -9Q8 H1 H H 0.000 -1.961 2.002 -1.425 -9Q8 O4 O OH1 0.000 -2.829 1.479 1.423 -9Q8 H3 H H 0.000 -1.920 1.649 1.709 -9Q8 C2 C CSP 0.000 -4.788 0.480 0.017 -9Q8 O2 O O 1.000 -5.793 0.558 0.051 +9Q8 RU RU RU RU 9.00 7.314 -8.238 -4.482 +9Q8 O1 O1 O OH1 1 9.957 -7.633 -6.884 +9Q8 C1 C1 C C -2 8.934 -7.867 -5.954 +9Q8 C2 C2 C C -2 6.214 -10.104 -4.964 +9Q8 O2 O2 O OH1 1 5.519 -11.283 -5.269 +9Q8 C3 C3 C C -2 8.182 -9.834 -5.757 +9Q8 O3 O3 O OH1 1 8.730 -10.842 -6.563 +9Q8 O5 O5 O O -1 6.569 -8.486 -2.492 +9Q8 O4 O4 O O -1 9.387 -8.690 -4.198 +9Q8 O6 O6 O O -1 7.490 -6.108 -4.368 +9Q8 H H H H 0 9.630 -7.470 -7.620 +9Q8 H4 H4 H H 0 4.711 -11.158 -5.184 +9Q8 H5 H5 H H 0 8.129 -11.322 -6.853 +9Q8 H1 H1 H H 0 5.705 -8.426 -2.497 +9Q8 H3 H3 H H 0 9.475 -9.228 -3.525 +9Q8 H2 H2 H H 0 6.702 -5.757 -4.292 loop_ _chem_comp_tree.comp_id @@ -40,40 +44,64 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type 9Q8 O3 n/a C3 START -9Q8 C3 O3 RU . -9Q8 RU C3 C2 . -9Q8 C1 RU O1 . -9Q8 O1 C1 . . -9Q8 O6 RU H2 . -9Q8 H2 O6 . . -9Q8 O5 RU H1 . -9Q8 H1 O5 . . -9Q8 O4 RU H3 . -9Q8 H3 O4 . . -9Q8 C2 RU O2 . -9Q8 O2 C2 . END +9Q8 C3 O3 RU . +9Q8 RU C3 C2 . +9Q8 C1 RU O1 . +9Q8 O1 C1 . . +9Q8 O6 RU H2 . +9Q8 H2 O6 . . +9Q8 O5 RU H1 . +9Q8 H1 O5 . . +9Q8 O4 RU H3 . +9Q8 H3 O4 . . +9Q8 C2 RU O2 . +9Q8 O2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9Q8 O1 O(C)(H) +9Q8 C1 C(OH) +9Q8 C2 C(OH) +9Q8 O2 O(C)(H) +9Q8 C3 C(OH) +9Q8 O3 O(C)(H) +9Q8 O5 O(H) +9Q8 O4 O(H) +9Q8 O6 O(H) +9Q8 H H(OC) +9Q8 H4 H(OC) +9Q8 H5 H(OC) +9Q8 H1 H(O) +9Q8 H3 H(O) +9Q8 H2 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9Q8 C3 O3 triple 1.004 0.020 1.004 0.020 -9Q8 O1 C1 triple 1.003 0.020 1.003 0.020 -9Q8 RU C3 single 1.830 0.020 1.830 0.020 -9Q8 C1 RU single 1.831 0.020 1.831 0.020 -9Q8 O2 C2 triple 1.003 0.020 1.003 0.020 -9Q8 C2 RU single 1.830 0.020 1.830 0.020 -9Q8 O4 RU single 1.840 0.020 1.840 0.020 -9Q8 O5 RU single 1.841 0.020 1.841 0.020 -9Q8 O6 RU single 1.840 0.020 1.840 0.020 -9Q8 H1 O5 single 0.970 0.012 0.967 0.020 -9Q8 H2 O6 single 0.970 0.012 0.968 0.020 -9Q8 H3 O4 single 0.970 0.012 0.967 0.020 +9Q8 C3 RU SING n 2.220 0.04 2.220 0.04 +9Q8 C1 RU SING n 2.220 0.04 2.220 0.04 +9Q8 C2 RU SING n 2.220 0.04 2.220 0.04 +9Q8 RU O4 SING n 2.140 0.04 2.140 0.04 +9Q8 RU O5 SING n 2.140 0.04 2.140 0.04 +9Q8 RU O6 SING n 2.140 0.04 2.140 0.04 +9Q8 C3 O3 DOUBLE n 1.402 0.0172 1.402 0.0172 +9Q8 O1 C1 DOUBLE n 1.402 0.0172 1.402 0.0172 +9Q8 C2 O2 DOUBLE n 1.402 0.0172 1.402 0.0172 +9Q8 O1 H SINGLE n 0.972 0.0180 0.822 0.0200 +9Q8 O2 H4 SINGLE n 0.972 0.0180 0.822 0.0200 +9Q8 O3 H5 SINGLE n 0.972 0.0180 0.822 0.0200 +9Q8 O5 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +9Q8 O4 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +9Q8 O6 H2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -82,56 +110,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9Q8 O3 C3 RU 179.966 3.000 -9Q8 C3 RU C1 90.000 3.000 -9Q8 C3 RU O6 90.000 3.000 -9Q8 C3 RU O5 90.000 3.000 -9Q8 C3 RU O4 90.000 3.000 -9Q8 C3 RU C2 180.000 3.000 -9Q8 C1 RU O6 90.000 3.000 -9Q8 C1 RU O5 90.000 3.000 -9Q8 O6 RU O5 180.000 3.000 -9Q8 C1 RU O4 180.000 3.000 -9Q8 O6 RU O4 90.000 3.000 -9Q8 O5 RU O4 90.000 3.000 -9Q8 C1 RU C2 90.000 3.000 -9Q8 O6 RU C2 90.000 3.000 -9Q8 O5 RU C2 90.000 3.000 -9Q8 O4 RU C2 90.000 3.000 -9Q8 RU C1 O1 179.937 3.000 -9Q8 RU O6 H2 114.023 3.000 -9Q8 RU O5 H1 113.951 3.000 -9Q8 RU O4 H3 113.957 3.000 -9Q8 RU C2 O2 179.966 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -9Q8 var_1 O3 C3 RU C2 180.000 20.000 3 -9Q8 var_2 O1 C1 RU C3 180.000 20.000 3 -9Q8 var_3 H2 O6 RU C3 0.000 20.000 3 -9Q8 var_4 H1 O5 RU C3 0.000 20.000 3 -9Q8 var_5 H3 O4 RU C3 0.000 20.000 3 -9Q8 var_6 O2 C2 RU C3 180.000 20.000 3 +9Q8 RU C3 O3 180.00 5.0 +9Q8 RU C1 O1 180.00 5.0 +9Q8 RU C2 O2 180.00 5.0 +9Q8 RU O4 H3 109.47 5.0 +9Q8 RU O5 H1 109.47 5.0 +9Q8 RU O6 H2 109.47 5.0 +9Q8 C1 O1 H 109.666 3.00 +9Q8 C2 O2 H4 109.666 3.00 +9Q8 C3 O3 H5 109.666 3.00 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -9Q8 chir_01 RU C3 C2 C1 cross4 O5 O4 O6 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9Q8 acedrg 300 "dictionary generator" +9Q8 acedrg_database 12 "data source" +9Q8 rdkit 2019.09.1 "Chemoinformatics tool" +9Q8 servalcat 0.4.88 'optimization tool' diff --git a/a/AVC.cif b/a/AVC.cif index d533a25bee..402180a1f5 100644 --- a/a/AVC.cif +++ b/a/AVC.cif @@ -7,55 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AVC AVC 'ADENOSINE-5'-MONOPHOSPHATE-2',3'-VAN' NON-POLYMER 37 26 . +AVC AVC "ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE" NON-POLYMER 36 25 . data_comp_AVC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AVC OP3 O OP -0.666 -4.538 2.933 0.955 -AVC P P P 0.000 -4.802 1.911 -0.129 -AVC OP1 O OP -0.666 -5.825 0.910 0.361 -AVC OP2 O OP -0.666 -5.330 2.609 -1.363 -AVC "O5'" O O2 0.000 -3.432 1.145 -0.490 -AVC "C5'" C CH2 0.000 -2.742 0.306 0.438 -AVC "H5'" H H 0.000 -3.396 -0.514 0.743 -AVC "H5''" H H 0.000 -2.460 0.890 1.316 -AVC "C4'" C CH1 0.000 -1.485 -0.261 -0.225 -AVC "H4'" H H 0.000 -1.742 -0.805 -1.145 -AVC "C3'" C CH1 0.000 -0.717 -1.177 0.755 -AVC "H3'" H H 0.000 -0.728 -0.719 1.754 -AVC "C2'" C CH1 0.000 0.718 -1.135 0.203 -AVC "H2'" H H 0.000 1.456 -1.116 1.017 -AVC "C1'" C CH1 0.000 0.759 0.175 -0.618 -AVC "H1'" H H 0.000 0.973 -0.050 -1.672 -AVC "O4'" O O2 0.000 -0.534 0.792 -0.502 -AVC N9 N NR5 0.000 1.787 1.069 -0.079 -AVC C4 C CR56 0.000 3.122 1.055 -0.398 -AVC C5 C CR56 0.000 3.710 2.085 0.356 -AVC N7 N NRD5 0.000 2.724 2.657 1.088 -AVC C8 C CR15 0.000 1.595 2.062 0.834 -AVC H8 H H 0.000 0.643 2.318 1.282 -AVC N3 N NRD6 0.000 3.885 0.336 -1.214 -AVC C2 C CR16 0.000 5.175 0.573 -1.310 -AVC H2 H H 0.000 5.768 -0.036 -1.981 -AVC N1 N NRD6 0.000 5.774 1.526 -0.618 -AVC C6 C CR6 0.000 5.092 2.301 0.219 -AVC N6 N NH2 0.000 5.727 3.297 0.940 -AVC H62 H H 0.000 6.726 3.451 0.838 -AVC H61 H H 0.000 5.202 3.886 1.579 -AVC "O2'" O O2 0.000 0.993 -2.221 -0.732 -AVC V V V 0.000 -0.029 -3.565 0.082 -AVC O1V O O 0.000 -0.635 -4.567 -0.984 -AVC O2V O OH1 0.000 0.927 -4.456 1.378 -AVC HV H H 0.000 1.608 -5.030 1.082 -AVC "O3'" O O2 0.000 -1.346 -2.465 0.827 +AVC V V V V 5.00 34.999 80.417 23.283 +AVC OP3 OP3 O OP -1 28.520 80.804 18.530 +AVC P P P P 0 28.840 80.296 19.929 +AVC OP1 OP1 O O 0 27.756 80.651 20.936 +AVC OP2 OP2 O OP -1 29.190 78.814 19.950 +AVC "O5'" O5' O O2 0 30.166 81.090 20.421 +AVC "C5'" C5' C CH2 0 31.418 81.012 19.701 +AVC "C4'" C4' C CH1 0 32.557 81.448 20.590 +AVC "O4'" O4' O O2 0 32.234 82.732 21.177 +AVC "C3'" C3' C CH1 0 32.929 80.525 21.782 +AVC "O3'" O3' O OC -1 34.308 80.231 21.798 +AVC "C2'" C2' C CH1 0 32.455 81.285 23.001 +AVC "O2'" O2' O OC -1 33.316 81.103 24.112 +AVC "C1'" C1' C CH1 0 32.453 82.745 22.568 +AVC O1V O1V O O -2 35.766 81.820 23.647 +AVC O2V O2V O O -1 35.048 79.169 24.346 +AVC N9 N9 N NR5 0 31.423 83.563 23.213 +AVC C8 C8 C CR15 0 30.198 83.954 22.728 +AVC N7 N7 N NRD5 0 29.508 84.689 23.566 +AVC C5 C5 C CR56 0 30.329 84.787 24.681 +AVC C6 C6 C CR6 0 30.162 85.438 25.917 +AVC N6 N6 N NH2 0 29.075 86.136 26.246 +AVC N1 N1 N NRD6 0 31.174 85.339 26.814 +AVC C2 C2 C CR16 0 32.262 84.637 26.478 +AVC N3 N3 N NRD6 0 32.527 83.987 25.349 +AVC C4 C4 C CR56 0 31.510 84.099 24.477 +AVC "H5'" H5' H H 0 31.381 81.599 18.903 +AVC "H5''" H5'' H H 0 31.572 80.081 19.394 +AVC "H4'" H4' H H 0 33.357 81.556 20.019 +AVC "H3'" H3' H H 0 32.511 79.641 21.735 +AVC "H2'" H2' H H 0 31.558 81.001 23.276 +AVC "H1'" H1' H H 0 33.337 83.140 22.750 +AVC HV HV H H 0 34.254 78.837 24.439 +AVC H8 H8 H H 0 29.885 83.719 21.872 +AVC H61 H61 H H 0 29.018 86.526 27.034 +AVC H62 H62 H H 0 28.409 86.208 25.674 +AVC H2 H2 H H 0 32.939 84.598 27.137 loop_ _chem_comp_tree.comp_id @@ -63,97 +64,139 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AVC OP3 n/a P START -AVC P OP3 "O5'" . -AVC OP1 P . . -AVC OP2 P . . -AVC "O5'" P "C5'" . -AVC "C5'" "O5'" "C4'" . -AVC "H5'" "C5'" . . -AVC "H5''" "C5'" . . -AVC "C4'" "C5'" "C3'" . -AVC "H4'" "C4'" . . -AVC "C3'" "C4'" "C2'" . -AVC "H3'" "C3'" . . -AVC "C2'" "C3'" "O2'" . -AVC "H2'" "C2'" . . -AVC "C1'" "C2'" N9 . -AVC "H1'" "C1'" . . -AVC "O4'" "C1'" . . -AVC N9 "C1'" C4 . -AVC C4 N9 N3 . -AVC C5 C4 N7 . -AVC N7 C5 C8 . -AVC C8 N7 H8 . -AVC H8 C8 . . -AVC N3 C4 C2 . -AVC C2 N3 N1 . -AVC H2 C2 . . -AVC N1 C2 C6 . -AVC C6 N1 N6 . -AVC N6 C6 H61 . -AVC H62 N6 . . -AVC H61 N6 . . -AVC "O2'" "C2'" V . -AVC V "O2'" "O3'" . -AVC O1V V . . -AVC O2V V HV . -AVC HV O2V . . -AVC "O3'" V . END -AVC "C4'" "O4'" . ADD -AVC "C3'" "O3'" . ADD -AVC N9 C8 . ADD -AVC C5 C6 . ADD +AVC OP3 n/a P START +AVC P OP3 "O5'" . +AVC OP1 P . . +AVC OP2 P . . +AVC "O5'" P "C5'" . +AVC "C5'" "O5'" "C4'" . +AVC "H5'" "C5'" . . +AVC "H5''" "C5'" . . +AVC "C4'" "C5'" "C3'" . +AVC "H4'" "C4'" . . +AVC "C3'" "C4'" "C2'" . +AVC "H3'" "C3'" . . +AVC "C2'" "C3'" "O2'" . +AVC "H2'" "C2'" . . +AVC "C1'" "C2'" N9 . +AVC "H1'" "C1'" . . +AVC "O4'" "C1'" . . +AVC N9 "C1'" C4 . +AVC C4 N9 N3 . +AVC C5 C4 N7 . +AVC N7 C5 C8 . +AVC C8 N7 H8 . +AVC H8 C8 . . +AVC N3 C4 C2 . +AVC C2 N3 N1 . +AVC H2 C2 . . +AVC N1 C2 C6 . +AVC C6 N1 N6 . +AVC N6 C6 H61 . +AVC H62 N6 . . +AVC H61 N6 . . +AVC "O2'" "C2'" V . +AVC V "O2'" "O3'" . +AVC O1V V . . +AVC O2V V HV . +AVC HV O2V . . +AVC "O3'" V . END +AVC "C4'" "O4'" . ADD +AVC "C3'" "O3'" . ADD +AVC N9 C8 . ADD +AVC C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AVC OP3 O(PO3) +AVC P P(OC)(O)3 +AVC OP1 O(PO3) +AVC OP2 O(PO3) +AVC "O5'" O(CC[5]HH)(PO3) +AVC "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +AVC "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +AVC "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +AVC "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +AVC "O3'" O(C[5]C[5]2H) +AVC "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +AVC "O2'" O(C[5]C[5]2H) +AVC "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,2|N<2>,3|H<1>} +AVC O1V O +AVC O2V O(H) +AVC N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>} +AVC C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +AVC N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +AVC C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +AVC C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +AVC N6 N(C[6a]C[5a,6a]N[6a])(H)2 +AVC N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +AVC C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +AVC N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +AVC C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +AVC "H5'" H(CC[5]HO) +AVC "H5''" H(CC[5]HO) +AVC "H4'" H(C[5]C[5]O[5]C) +AVC "H3'" H(C[5]C[5]2O) +AVC "H2'" H(C[5]C[5]2O) +AVC "H1'" H(C[5]N[5a]C[5]O[5]) +AVC HV H(O) +AVC H8 H(C[5a]N[5a]2) +AVC H61 H(NC[6a]H) +AVC H62 H(NC[6a]H) +AVC H2 H(C[6a]N[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AVC P OP3 deloc 1.510 0.020 1.510 0.020 -AVC OP1 P deloc 1.510 0.020 1.510 0.020 -AVC OP2 P deloc 1.510 0.020 1.510 0.020 -AVC "O5'" P single 1.610 0.020 1.610 0.020 -AVC "C5'" "O5'" single 1.426 0.020 1.426 0.020 -AVC "C4'" "C5'" single 1.524 0.020 1.524 0.020 -AVC "H5'" "C5'" single 1.089 0.010 0.989 0.005 -AVC "H5''" "C5'" single 1.089 0.010 0.989 0.005 -AVC "C4'" "O4'" single 1.426 0.020 1.426 0.020 -AVC "C3'" "C4'" single 1.524 0.020 1.524 0.020 -AVC "H4'" "C4'" single 1.089 0.010 0.989 0.005 -AVC "O4'" "C1'" single 1.426 0.020 1.426 0.020 -AVC "C3'" "O3'" single 1.426 0.020 1.426 0.020 -AVC "C2'" "C3'" single 1.524 0.020 1.524 0.020 -AVC "H3'" "C3'" single 1.089 0.010 0.989 0.005 -AVC "O3'" V single 2.004 0.020 2.004 0.020 -AVC "O2'" "C2'" single 1.426 0.020 1.426 0.020 -AVC "C1'" "C2'" single 1.524 0.020 1.524 0.020 -AVC "H2'" "C2'" single 1.089 0.010 0.989 0.005 -AVC V "O2'" single 2.004 0.020 2.004 0.020 -AVC N9 "C1'" single 1.485 0.020 1.485 0.020 -AVC "H1'" "C1'" single 1.089 0.010 0.989 0.005 -AVC O1V V double 1.910 0.020 1.910 0.020 -AVC O2V V single 2.105 0.020 2.105 0.020 -AVC HV O2V single 0.970 0.012 0.839 0.014 -AVC N9 C8 single 1.337 0.020 1.337 0.020 -AVC C4 N9 single 1.337 0.020 1.337 0.020 -AVC C8 N7 double 1.350 0.020 1.350 0.020 -AVC H8 C8 single 1.082 0.013 0.975 0.010 -AVC N7 C5 single 1.350 0.020 1.350 0.020 -AVC C5 C6 single 1.490 0.020 1.490 0.020 -AVC C5 C4 double 1.490 0.020 1.490 0.020 -AVC N6 C6 single 1.355 0.020 1.355 0.020 -AVC C6 N1 double 1.350 0.020 1.350 0.020 -AVC H61 N6 single 1.016 0.010 0.899 0.007 -AVC H62 N6 single 1.016 0.010 0.899 0.007 -AVC N1 C2 single 1.337 0.020 1.337 0.020 -AVC C2 N3 double 1.337 0.020 1.337 0.020 -AVC H2 C2 single 1.082 0.013 0.975 0.010 -AVC N3 C4 single 1.355 0.020 1.355 0.020 +AVC "O3'" V SING n 1.64 0.03 1.64 0.03 +AVC "O2'" V SING n 2.0 0.04 2.0 0.04 +AVC V O1V DOUB n 1.64 0.03 1.64 0.03 +AVC V O2V SING n 1.64 0.03 1.64 0.03 +AVC OP3 P SINGLE n 1.521 0.0200 1.521 0.0200 +AVC P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 +AVC P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 +AVC P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +AVC "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 +AVC "C5'" "C4'" SINGLE n 1.504 0.0100 1.504 0.0100 +AVC "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 +AVC "C4'" "C3'" SINGLE n 1.532 0.0200 1.532 0.0200 +AVC "O4'" "C1'" SINGLE n 1.408 0.0100 1.408 0.0100 +AVC "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +AVC "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 +AVC "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +AVC "C2'" "C1'" SINGLE n 1.524 0.0134 1.524 0.0134 +AVC "C1'" N9 SINGLE n 1.461 0.0109 1.461 0.0109 +AVC N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +AVC N9 C4 SINGLE y 1.375 0.0100 1.375 0.0100 +AVC C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +AVC N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100 +AVC C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +AVC C5 C4 DOUBLE y 1.382 0.0100 1.382 0.0100 +AVC C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +AVC C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 +AVC N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 +AVC C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 +AVC N3 C4 SINGLE y 1.344 0.0100 1.344 0.0100 +AVC "C5'" "H5'" SINGLE n 1.092 0.0100 0.991 0.0200 +AVC "C5'" "H5''" SINGLE n 1.092 0.0100 0.991 0.0200 +AVC "C4'" "H4'" SINGLE n 1.092 0.0100 0.988 0.0185 +AVC "C3'" "H3'" SINGLE n 1.092 0.0100 0.978 0.0200 +AVC "C2'" "H2'" SINGLE n 1.092 0.0100 0.980 0.0173 +AVC "C1'" "H1'" SINGLE n 1.092 0.0100 0.985 0.0107 +AVC O2V HV SINGLE n 0.972 0.0180 0.866 0.0200 +AVC C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 +AVC N6 H61 SINGLE n 1.013 0.0120 0.880 0.0200 +AVC N6 H62 SINGLE n 1.013 0.0120 0.880 0.0200 +AVC C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,77 +205,77 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AVC OP3 P OP1 119.900 3.000 -AVC OP3 P OP2 119.900 3.000 -AVC OP3 P "O5'" 108.200 3.000 -AVC OP1 P OP2 119.900 3.000 -AVC OP1 P "O5'" 108.200 3.000 -AVC OP2 P "O5'" 108.200 3.000 -AVC P "O5'" "C5'" 120.500 3.000 -AVC "O5'" "C5'" "H5'" 109.470 3.000 -AVC "O5'" "C5'" "H5''" 109.470 3.000 -AVC "O5'" "C5'" "C4'" 109.470 3.000 -AVC "H5'" "C5'" "H5''" 107.900 3.000 -AVC "H5'" "C5'" "C4'" 109.470 3.000 -AVC "H5''" "C5'" "C4'" 109.470 3.000 -AVC "C5'" "C4'" "H4'" 108.340 3.000 -AVC "C5'" "C4'" "C3'" 111.000 3.000 -AVC "C5'" "C4'" "O4'" 109.470 3.000 -AVC "H4'" "C4'" "C3'" 108.340 3.000 -AVC "H4'" "C4'" "O4'" 109.470 3.000 -AVC "C3'" "C4'" "O4'" 109.470 3.000 -AVC "C4'" "C3'" "H3'" 108.340 3.000 -AVC "C4'" "C3'" "C2'" 111.000 3.000 -AVC "C4'" "C3'" "O3'" 109.470 3.000 -AVC "H3'" "C3'" "C2'" 108.340 3.000 -AVC "H3'" "C3'" "O3'" 109.470 3.000 -AVC "C2'" "C3'" "O3'" 109.470 3.000 -AVC "C3'" "C2'" "H2'" 108.340 3.000 -AVC "C3'" "C2'" "C1'" 111.000 3.000 -AVC "C3'" "C2'" "O2'" 109.470 3.000 -AVC "H2'" "C2'" "C1'" 108.340 3.000 -AVC "H2'" "C2'" "O2'" 109.470 3.000 -AVC "C1'" "C2'" "O2'" 109.470 3.000 -AVC "C2'" "C1'" "H1'" 108.340 3.000 -AVC "C2'" "C1'" "O4'" 109.470 3.000 -AVC "C2'" "C1'" N9 109.470 3.000 -AVC "H1'" "C1'" "O4'" 109.470 3.000 -AVC "H1'" "C1'" N9 109.470 3.000 -AVC "O4'" "C1'" N9 109.470 3.000 -AVC "C1'" "O4'" "C4'" 111.800 3.000 -AVC "C1'" N9 C4 126.000 3.000 -AVC "C1'" N9 C8 126.000 3.000 -AVC C4 N9 C8 108.000 3.000 -AVC N9 C4 C5 108.000 3.000 -AVC N9 C4 N3 132.000 3.000 -AVC C5 C4 N3 120.000 3.000 -AVC C4 C5 N7 108.000 3.000 -AVC C4 C5 C6 120.000 3.000 -AVC N7 C5 C6 132.000 3.000 -AVC C5 N7 C8 108.000 3.000 -AVC N7 C8 H8 126.000 3.000 -AVC N7 C8 N9 108.000 3.000 -AVC H8 C8 N9 126.000 3.000 -AVC C4 N3 C2 120.000 3.000 -AVC N3 C2 H2 120.000 3.000 -AVC N3 C2 N1 120.000 3.000 -AVC H2 C2 N1 120.000 3.000 -AVC C2 N1 C6 120.000 3.000 -AVC N1 C6 N6 120.000 3.000 -AVC N1 C6 C5 120.000 3.000 -AVC N6 C6 C5 120.000 3.000 -AVC C6 N6 H62 120.000 3.000 -AVC C6 N6 H61 120.000 3.000 -AVC H62 N6 H61 120.000 3.000 -AVC "C2'" "O2'" V 120.000 3.000 -AVC "O2'" V O2V 111.697 3.000 -AVC "O2'" V O1V 111.717 3.000 -AVC "O2'" V "O3'" 97.769 3.000 -AVC O2V V O1V 111.498 3.000 -AVC O2V V "O3'" 111.711 3.000 -AVC O1V V "O3'" 111.762 3.000 -AVC V O2V HV 120.000 3.000 -AVC V "O3'" "C3'" 120.000 3.000 +AVC V "O3'" "C3'" 109.47 5.0 +AVC V "O2'" "C2'" 109.47 5.0 +AVC V O2V HV 109.47 5.0 +AVC OP3 P OP1 112.951 3.00 +AVC OP3 P OP2 112.951 3.00 +AVC OP3 P "O5'" 105.989 3.00 +AVC OP1 P OP2 112.951 3.00 +AVC OP1 P "O5'" 105.989 3.00 +AVC OP2 P "O5'" 105.989 3.00 +AVC P "O5'" "C5'" 120.200 3.00 +AVC "O5'" "C5'" "C4'" 109.454 1.61 +AVC "O5'" "C5'" "H5'" 109.882 1.50 +AVC "O5'" "C5'" "H5''" 109.882 1.50 +AVC "C4'" "C5'" "H5'" 109.589 1.50 +AVC "C4'" "C5'" "H5''" 109.589 1.50 +AVC "H5'" "C5'" "H5''" 108.471 1.50 +AVC "C5'" "C4'" "O4'" 109.154 1.50 +AVC "C5'" "C4'" "C3'" 114.720 3.00 +AVC "C5'" "C4'" "H4'" 108.351 1.59 +AVC "O4'" "C4'" "C3'" 103.894 3.00 +AVC "O4'" "C4'" "H4'" 109.120 1.50 +AVC "C3'" "C4'" "H4'" 108.724 1.50 +AVC "C4'" "O4'" "C1'" 109.502 2.85 +AVC "C4'" "C3'" "O3'" 111.404 2.24 +AVC "C4'" "C3'" "C2'" 103.037 1.50 +AVC "C4'" "C3'" "H3'" 112.803 3.00 +AVC "O3'" "C3'" "C2'" 114.793 3.00 +AVC "O3'" "C3'" "H3'" 104.869 3.00 +AVC "C2'" "C3'" "H3'" 112.221 3.00 +AVC "C3'" "C2'" "O2'" 114.793 3.00 +AVC "C3'" "C2'" "C1'" 103.028 3.00 +AVC "C3'" "C2'" "H2'" 112.221 3.00 +AVC "O2'" "C2'" "C1'" 110.739 3.00 +AVC "O2'" "C2'" "H2'" 108.146 3.00 +AVC "C1'" "C2'" "H2'" 111.026 1.50 +AVC "O4'" "C1'" "C2'" 106.024 1.54 +AVC "O4'" "C1'" N9 108.577 1.50 +AVC "O4'" "C1'" "H1'" 109.833 2.53 +AVC "C2'" "C1'" N9 114.528 1.84 +AVC "C2'" "C1'" "H1'" 109.650 2.07 +AVC N9 "C1'" "H1'" 109.411 1.50 +AVC "C1'" N9 C8 127.072 3.00 +AVC "C1'" N9 C4 126.969 2.94 +AVC C8 N9 C4 105.958 1.50 +AVC N9 C8 N7 113.692 1.50 +AVC N9 C8 H8 122.949 1.50 +AVC N7 C8 H8 123.359 1.50 +AVC C8 N7 C5 103.906 1.50 +AVC N7 C5 C6 131.998 1.50 +AVC N7 C5 C4 110.646 1.50 +AVC C6 C5 C4 117.356 1.50 +AVC C5 C6 N6 123.773 1.50 +AVC C5 C6 N1 117.375 1.50 +AVC N6 C6 N1 118.852 1.50 +AVC C6 N6 H61 119.818 3.00 +AVC C6 N6 H62 119.818 3.00 +AVC H61 N6 H62 120.363 3.00 +AVC C6 N1 C2 118.603 1.50 +AVC N1 C2 N3 129.210 1.50 +AVC N1 C2 H2 115.363 1.50 +AVC N3 C2 H2 115.427 1.50 +AVC C2 N3 C4 111.101 1.50 +AVC N9 C4 C5 105.797 1.50 +AVC N9 C4 N3 127.848 1.50 +AVC C5 C4 N3 126.355 1.50 +AVC O1V V O2V 119.941 9.227 +AVC O1V V "O3'" 119.941 9.227 +AVC O1V V "O2'" 90.478 6.018 +AVC O2V V "O3'" 119.941 9.227 +AVC O2V V "O2'" 90.478 6.018 +AVC "O3'" V "O2'" 90.478 6.018 loop_ _chem_comp_tor.comp_id @@ -244,31 +287,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AVC var_1 OP3 P "O5'" "C5'" 65.000 20.000 1 -AVC var_2 P "O5'" "C5'" "C4'" -179.990 20.000 1 -AVC var_3 "O5'" "C5'" "C4'" "C3'" -179.882 20.000 3 -AVC var_4 "C5'" "C4'" "O4'" "C1'" 158.017 20.000 1 -AVC var_5 "C5'" "C4'" "C3'" "C2'" -156.069 20.000 3 -AVC var_6 "C4'" "C3'" "O3'" V 114.197 20.000 1 -AVC var_7 "C4'" "C3'" "C2'" "O2'" -92.782 20.000 3 -AVC var_8 "C3'" "C2'" "C1'" N9 120.112 20.000 3 -AVC var_9 "C2'" "C1'" "O4'" "C4'" -25.508 20.000 1 -AVC var_10 "C2'" "C1'" N9 C4 85.433 20.000 1 -AVC CONST_1 "C1'" N9 C8 N7 180.000 0.000 0 -AVC CONST_2 "C1'" N9 C4 N3 0.000 0.000 0 -AVC CONST_3 N9 C4 C5 N7 0.000 0.000 0 -AVC CONST_4 C4 C5 C6 N1 0.000 0.000 0 -AVC CONST_5 C4 C5 N7 C8 0.000 0.000 0 -AVC CONST_6 C5 N7 C8 N9 0.000 0.000 0 -AVC CONST_7 N9 C4 N3 C2 180.000 0.000 0 -AVC CONST_8 C4 N3 C2 N1 0.000 0.000 0 -AVC CONST_9 N3 C2 N1 C6 0.000 0.000 0 -AVC CONST_10 C2 N1 C6 N6 180.000 0.000 0 -AVC CONST_11 N1 C6 N6 H61 -179.930 0.000 0 -AVC var_11 "C3'" "C2'" "O2'" V -35.439 20.000 1 -AVC var_12 "C2'" "O2'" V "O3'" 30.222 20.000 1 -AVC var_13 "O2'" V O2V HV -71.677 20.000 1 -AVC var_14 "O2'" V "O3'" "C3'" -16.463 20.000 1 +AVC sp3_sp3_1 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AVC sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AVC const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AVC const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AVC const_2 N9 C8 N7 C5 0.000 0.0 1 +AVC const_3 C6 C5 N7 C8 180.000 0.0 1 +AVC const_4 N7 C5 C6 N6 0.000 0.0 1 +AVC const_5 N9 C4 C5 N7 0.000 0.0 1 +AVC sp2_sp2_1 C5 C6 N6 H61 180.000 5.0 2 +AVC const_6 N6 C6 N1 C2 180.000 0.0 1 +AVC sp3_sp3_2 "C5'" "O5'" P OP3 -60.000 10.0 3 +AVC const_7 N3 C2 N1 C6 0.000 0.0 1 +AVC const_8 N1 C2 N3 C4 0.000 0.0 1 +AVC const_9 N9 C4 N3 C2 180.000 0.0 1 +AVC sp3_sp3_3 "C4'" "C5'" "O5'" P 180.000 10.0 3 +AVC sp3_sp3_4 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AVC sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AVC sp3_sp3_6 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AVC sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AVC sp3_sp3_8 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -278,32 +316,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AVC chir_01 "C4'" "C5'" "O4'" "C3'" negativ -AVC chir_02 "C3'" "C4'" "O3'" "C2'" negativ -AVC chir_03 "C2'" "C3'" "O2'" "C1'" negativ -AVC chir_04 "C1'" "O4'" "C2'" N9 positiv +AVC chir_1 "C4'" "O4'" "C3'" "C5'" negative +AVC chir_2 "C3'" "O3'" "C4'" "C2'" positive +AVC chir_3 "C2'" "O2'" "C1'" "C3'" negative +AVC chir_4 "C1'" "O4'" N9 "C2'" negative +AVC chir_5 P "O5'" OP3 OP2 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AVC plan-1 N9 0.020 AVC plan-1 "C1'" 0.020 -AVC plan-1 C8 0.020 -AVC plan-1 C4 0.020 -AVC plan-1 N7 0.020 -AVC plan-1 H8 0.020 -AVC plan-1 C5 0.020 -AVC plan-1 C6 0.020 -AVC plan-1 N1 0.020 -AVC plan-1 C2 0.020 -AVC plan-1 N3 0.020 -AVC plan-1 N6 0.020 -AVC plan-1 H2 0.020 -AVC plan-1 H62 0.020 -AVC plan-1 H61 0.020 -AVC plan-2 N6 0.020 -AVC plan-2 C6 0.020 -AVC plan-2 H61 0.020 -AVC plan-2 H62 0.020 +AVC plan-1 C4 0.020 +AVC plan-1 C5 0.020 +AVC plan-1 C6 0.020 +AVC plan-1 C8 0.020 +AVC plan-1 H8 0.020 +AVC plan-1 N3 0.020 +AVC plan-1 N7 0.020 +AVC plan-1 N9 0.020 +AVC plan-2 C2 0.020 +AVC plan-2 C4 0.020 +AVC plan-2 C5 0.020 +AVC plan-2 C6 0.020 +AVC plan-2 H2 0.020 +AVC plan-2 N1 0.020 +AVC plan-2 N3 0.020 +AVC plan-2 N6 0.020 +AVC plan-2 N7 0.020 +AVC plan-2 N9 0.020 +AVC plan-3 C6 0.020 +AVC plan-3 H61 0.020 +AVC plan-3 H62 0.020 +AVC plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AVC ring-1 C4' NO +AVC ring-1 O4' NO +AVC ring-1 C3' NO +AVC ring-1 C2' NO +AVC ring-1 C1' NO +AVC ring-2 N9 YES +AVC ring-2 C8 YES +AVC ring-2 N7 YES +AVC ring-2 C5 YES +AVC ring-2 C4 YES +AVC ring-3 C5 YES +AVC ring-3 C6 YES +AVC ring-3 N1 YES +AVC ring-3 C2 YES +AVC ring-3 N3 YES +AVC ring-3 C4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AVC acedrg 300 'dictionary generator' +AVC 'acedrg_database' 12 'data source' +AVC rdkit 2019.09.1 'Chemoinformatics tool' +AVC servalcat 0.4.88 'optimization tool' +AVC metalCoord 0.1.47 'metal coordination analysis' diff --git a/c/C1O.cif b/c/C1O.cif index 19343158aa..b30a6eea19 100644 --- a/c/C1O.cif +++ b/c/C1O.cif @@ -7,200 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C1O C1O c1o NON-POLYMER 1 1 '.' +C1O C1O "CU-O LINKAGE" NON-POLYMER 1 0 . data_comp_C1O -_chem_comp.id C1O -_chem_comp.name "CU-O LINKAGE" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cu O" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 79.545 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code C1O -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1AOZ -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -C1O CU4 CU4 CU CU 0 0 N N N N N N 34.650 11.736 57.042 CU4 C1O 1 -C1O O3 O3 O O 0 1 N N N N N N 33.239 11.945 58.483 O3 C1O 2 +C1O CU4 CU CU 0.00 34.6500 11.7360 57.0420 +C1O O3 O O -2.00 33.2390 11.9450 58.4830 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -C1O CU4 O3 DOUB N N 1 2.28 0.11 2.28 0.11 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -C1O SMILES ACDLabs 10.04 "[Cu]=O" -C1O SMILES_CANONICAL CACTVS 3.341 O=[Cu] -C1O SMILES CACTVS 3.341 O=[Cu] -C1O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O=[Cu] -C1O SMILES "OpenEye OEToolkits" 1.5.0 O=[Cu] -C1O InChI InChI 1.03 InChI=1S/Cu.O -C1O InChIKey InChI 1.03 QPLDLSVMHZLSFG-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -C1O "SYSTEMATIC NAME" ACDLabs 10.04 oxocopper -C1O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxocopper - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -C1O 'Create component' 1999-07-08 RCSB -C1O 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -C1O CU4 Cu 3.000 0.000 1 -C1O O3 O 4.500 0.000 2 - -_pdbe_chem_comp_bond_depiction.comp_id C1O -_pdbe_chem_comp_bond_depiction.atom_id_1 CU4 -_pdbe_chem_comp_bond_depiction.atom_id_2 O3 -_pdbe_chem_comp_bond_depiction.value_order DOUBLE -_pdbe_chem_comp_bond_depiction.bond_dir NONE -_pdbe_chem_comp_bond_depiction.pdbx_ordinal 1 - -_pdbe_chem_comp_rdkit_properties.comp_id C1O -_pdbe_chem_comp_rdkit_properties.exactmw 78.925 -_pdbe_chem_comp_rdkit_properties.amw 79.545 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 20.679 -_pdbe_chem_comp_rdkit_properties.tpsa 17.070 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.121 -_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 -_pdbe_chem_comp_rdkit_properties.chi0v 1.651 -_pdbe_chem_comp_rdkit_properties.chi1v 0.508 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 0.710 -_pdbe_chem_comp_rdkit_properties.chi1n 0.123 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.319 -_pdbe_chem_comp_rdkit_properties.kappa1 2.319 -_pdbe_chem_comp_rdkit_properties.kappa2 1.319 -_pdbe_chem_comp_rdkit_properties.kappa3 1.450 -_pdbe_chem_comp_rdkit_properties.Phi 1.530 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -C1O UniChem PDBe C1O -C1O UniChem eMolecules 480301 -C1O UniChem SureChEMBL SCHEMBL22084 -C1O UniChem 'PubChem TPHARMA' 16068276 -C1O UniChem PubChem 14829 -C1O UniChem Nikkaji J43.798K -C1O UniChem 'EPA CompTox Dashboard' DTXSID5034488 -C1O UniChem DrugCentral 4291 -C1O UniChem ChemicalBook CB6853040 -C1O UniChem 'Probes And Drugs' PD073858 - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -C1O CU4 0.866 0.000 0.000 ETKDGv3 1 -C1O O3 -0.866 0.000 0.000 ETKDGv3 2 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C1O servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +C1O CU4 O3 DOUB 2.28 0.11 2.28 0.11 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C1O acedrg 300 'dictionary generator' +C1O 'acedrg_database' 12 'data source' +C1O rdkit 2019.09.1 'Chemoinformatics tool' +C1O metalCoord 0.1.47 'metal coordination analysis' +C1O servalcat 0.4.88 'optimization tool' diff --git a/c/C7P.cif b/c/C7P.cif index a5ffb9b3fd..d9a438d214 100644 --- a/c/C7P.cif +++ b/c/C7P.cif @@ -7,39 +7,40 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C7P C7P 'cis-diammine(pyridine)chloroplatinum' NON-POLYMER 21 10 . +C7P C7P cis-diammine(pyridine)chloroplatinum(II) NON-POLYMER 20 9 . data_comp_C7P loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C7P CL1 CL CL 0.000 0.000 0.000 0.000 -C7P PT1 PT PT 2.000 1.191 -0.876 -1.762 -C7P N2 N NT3 0.000 2.232 -1.271 -3.349 -C7P HND H H 0.000 2.454 -2.245 -3.368 -C7P HNA H H 0.000 3.077 -0.735 -3.335 -C7P HN H H 0.000 1.702 -1.034 -4.163 -C7P N3 N NT3 0.000 0.221 -2.460 -2.236 -C7P HNE H H 0.000 -0.658 -2.467 -1.760 -C7P HNC H H 0.000 0.750 -3.267 -1.972 -C7P HNB H H 0.000 0.064 -2.472 -3.224 -C7P N1 N NR6 0.000 2.299 0.659 -1.553 -C7P C5 C CR16 0.000 3.174 0.699 -0.536 -C7P H6 H H 0.000 3.234 -0.131 0.158 -C7P C4 C CR16 0.000 4.006 1.804 -0.371 -C7P H5 H H 0.000 4.708 1.841 0.452 -C7P C3 C CR16 0.000 3.927 2.862 -1.273 -C7P H4 H H 0.000 4.571 3.725 -1.163 -C7P C2 C CR16 0.000 3.012 2.796 -2.317 -C7P H3 H H 0.000 2.929 3.609 -3.028 -C7P C1 C CR16 0.000 2.202 1.670 -2.434 -C7P H2 H H 0.000 1.485 1.607 -3.243 +C7P PT1 PT1 PT PT 1.00 87.058 36.660 7.204 +C7P N1 N1 N NRD6 0 87.626 38.881 7.489 +C7P C1 C1 C CR16 0 87.254 39.816 6.611 +C7P C2 C2 C CR16 0 87.537 41.144 6.766 +C7P C3 C3 C CR16 0 88.233 41.541 7.870 +C7P C4 C4 C CR16 0 88.625 40.607 8.784 +C7P C5 C5 C CR16 0 88.306 39.297 8.562 +C7P N2 N2 N N33 0 88.834 36.900 5.747 +C7P N3 N3 N N33 0 86.010 34.892 6.150 +C7P CL1 CL1 CL CL -1 85.666 36.313 9.361 +C7P H2 H2 H H 0 86.774 39.543 5.847 +C7P H3 H3 H H 0 87.256 41.773 6.122 +C7P H4 H4 H H 0 88.440 42.451 8.001 +C7P H5 H5 H H 0 89.106 40.860 9.555 +C7P H6 H6 H H 0 88.577 38.653 9.193 +C7P HN HN H H 0 88.544 37.040 4.909 +C7P HNA HNA H H 0 89.348 36.164 5.744 +C7P HND HND H H 0 89.350 37.597 5.982 +C7P HNB HNB H H 0 85.117 34.976 6.197 +C7P HNC HNC H H 0 86.236 34.112 6.532 +C7P HNE HNE H H 0 86.240 34.854 5.283 loop_ _chem_comp_tree.comp_id @@ -48,58 +49,84 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type C7P CL1 n/a PT1 START -C7P PT1 CL1 N1 . -C7P N2 PT1 HN . -C7P HND N2 . . -C7P HNA N2 . . -C7P HN N2 . . -C7P N3 PT1 HNB . -C7P HNE N3 . . -C7P HNC N3 . . -C7P HNB N3 . . -C7P N1 PT1 C5 . -C7P C5 N1 C4 . -C7P H6 C5 . . -C7P C4 C5 C3 . -C7P H5 C4 . . -C7P C3 C4 C2 . -C7P H4 C3 . . -C7P C2 C3 C1 . -C7P H3 C2 . . -C7P C1 C2 H2 . -C7P H2 C1 . END -C7P N1 C1 . ADD +C7P PT1 CL1 N1 . +C7P N2 PT1 HN . +C7P HND N2 . . +C7P HNA N2 . . +C7P HN N2 . . +C7P N3 PT1 HNB . +C7P HNE N3 . . +C7P HNC N3 . . +C7P HNB N3 . . +C7P N1 PT1 C5 . +C7P C5 N1 C4 . +C7P H6 C5 . . +C7P C4 C5 C3 . +C7P H5 C4 . . +C7P C3 C4 C2 . +C7P H4 C3 . . +C7P C2 C3 C1 . +C7P H3 C2 . . +C7P C1 C2 H2 . +C7P H2 C1 . END +C7P N1 C1 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +C7P N1 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +C7P C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +C7P C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +C7P C3 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +C7P C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +C7P C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +C7P N2 N(H)3 +C7P N3 N(H)3 +C7P CL1 Cl +C7P H2 H(C[6a]C[6a]N[6a]) +C7P H3 H(C[6a]C[6a]2) +C7P H4 H(C[6a]C[6a]2) +C7P H5 H(C[6a]C[6a]2) +C7P H6 H(C[6a]C[6a]N[6a]) +C7P HN H(NHH) +C7P HNA H(NHH) +C7P HND H(NHH) +C7P HNB H(NHH) +C7P HNC H(NHH) +C7P HNE H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C7P N1 C1 double 1.337 0.020 1.337 0.020 -C7P C5 N1 single 1.337 0.020 1.337 0.020 -C7P C1 C2 single 1.390 0.020 1.390 0.020 -C7P H2 C1 single 1.082 0.013 0.975 0.010 -C7P C2 C3 double 1.390 0.020 1.390 0.020 -C7P H3 C2 single 1.082 0.013 0.975 0.010 -C7P C3 C4 single 1.390 0.020 1.390 0.020 -C7P H4 C3 single 1.082 0.013 0.975 0.010 -C7P C4 C5 double 1.390 0.020 1.390 0.020 -C7P H5 C4 single 1.082 0.013 0.975 0.010 -C7P H6 C5 single 1.082 0.013 0.975 0.010 -C7P N1 PT1 single 2.025 0.020 2.025 0.020 -C7P PT1 CL1 single 2.425 0.020 2.425 0.020 -C7P N3 PT1 single 2.035 0.020 2.035 0.020 -C7P N2 PT1 single 2.035 0.020 2.035 0.020 -C7P HN N2 single 1.036 0.016 0.914 0.007 -C7P HNA N2 single 1.036 0.016 0.914 0.007 -C7P HNB N3 single 1.036 0.016 0.914 0.007 -C7P HNC N3 single 1.036 0.016 0.914 0.007 -C7P HND N2 single 1.036 0.016 0.914 0.007 -C7P HNE N3 single 1.036 0.016 0.914 0.007 +C7P N1 PT1 SING n 2.310 0.04 2.310 0.04 +C7P PT1 CL1 SING n 2.590 0.04 2.590 0.04 +C7P PT1 N3 SING n 2.310 0.04 2.310 0.04 +C7P PT1 N2 SING n 2.310 0.04 2.310 0.04 +C7P N1 C1 DOUBLE y 1.336 0.0200 1.336 0.0200 +C7P N1 C5 SINGLE y 1.336 0.0200 1.336 0.0200 +C7P C1 C2 SINGLE y 1.367 0.0200 1.367 0.0200 +C7P C2 C3 DOUBLE y 1.364 0.0200 1.364 0.0200 +C7P C3 C4 SINGLE y 1.364 0.0200 1.364 0.0200 +C7P C4 C5 DOUBLE y 1.367 0.0200 1.367 0.0200 +C7P C1 H2 SINGLE n 1.085 0.0150 0.942 0.0182 +C7P C2 H3 SINGLE n 1.085 0.0150 0.943 0.0187 +C7P C3 H4 SINGLE n 1.085 0.0150 0.942 0.0167 +C7P C4 H5 SINGLE n 1.085 0.0150 0.943 0.0187 +C7P C5 H6 SINGLE n 1.085 0.0150 0.942 0.0182 +C7P N2 HN SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N2 HNA SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N2 HND SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N3 HNB SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N3 HNC SINGLE n 1.018 0.0520 0.898 0.0200 +C7P N3 HNE SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -108,42 +135,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C7P CL1 PT1 N2 180.000 3.000 -C7P CL1 PT1 N3 90.000 3.000 -C7P CL1 PT1 N1 90.000 3.000 -C7P N2 PT1 N3 90.000 3.000 -C7P N2 PT1 N1 90.000 3.000 -C7P N3 PT1 N1 180.000 3.000 -C7P PT1 N2 HND 109.500 3.000 -C7P PT1 N2 HNA 109.500 3.000 -C7P PT1 N2 HN 109.500 3.000 -C7P HND N2 HNA 109.470 3.000 -C7P HND N2 HN 109.470 3.000 -C7P HNA N2 HN 109.470 3.000 -C7P PT1 N3 HNE 109.500 3.000 -C7P PT1 N3 HNC 109.500 3.000 -C7P PT1 N3 HNB 109.500 3.000 -C7P HNE N3 HNC 109.470 3.000 -C7P HNE N3 HNB 109.470 3.000 -C7P HNC N3 HNB 109.470 3.000 -C7P PT1 N1 C5 120.000 3.000 -C7P PT1 N1 C1 120.000 3.000 -C7P C5 N1 C1 120.000 3.000 -C7P N1 C5 H6 120.000 3.000 -C7P N1 C5 C4 120.000 3.000 -C7P H6 C5 C4 120.000 3.000 -C7P C5 C4 H5 120.000 3.000 -C7P C5 C4 C3 120.000 3.000 -C7P H5 C4 C3 120.000 3.000 -C7P C4 C3 H4 120.000 3.000 -C7P C4 C3 C2 120.000 3.000 -C7P H4 C3 C2 120.000 3.000 -C7P C3 C2 H3 120.000 3.000 -C7P C3 C2 C1 120.000 3.000 -C7P H3 C2 C1 120.000 3.000 -C7P C2 C1 H2 120.000 3.000 -C7P C2 C1 N1 120.000 3.000 -C7P H2 C1 N1 120.000 3.000 +C7P PT1 N1 C1 121.5285 5.0 +C7P PT1 N1 C5 121.5285 5.0 +C7P PT1 N3 HNB 109.47 5.0 +C7P PT1 N3 HNC 109.47 5.0 +C7P PT1 N3 HNE 109.47 5.0 +C7P PT1 N2 HN 109.47 5.0 +C7P PT1 N2 HNA 109.47 5.0 +C7P PT1 N2 HND 109.47 5.0 +C7P C1 N1 C5 116.943 2.24 +C7P N1 C1 C2 123.214 2.84 +C7P N1 C1 H2 118.179 1.50 +C7P C2 C1 H2 118.607 1.50 +C7P C1 C2 C3 118.687 1.50 +C7P C1 C2 H3 120.589 1.50 +C7P C3 C2 H3 120.724 1.50 +C7P C2 C3 C4 119.256 3.00 +C7P C2 C3 H4 120.372 1.50 +C7P C4 C3 H4 120.372 1.50 +C7P C3 C4 C5 118.687 1.50 +C7P C3 C4 H5 120.724 1.50 +C7P C5 C4 H5 120.589 1.50 +C7P N1 C5 C4 123.214 2.84 +C7P N1 C5 H6 118.179 1.50 +C7P C4 C5 H6 118.607 1.50 +C7P HN N2 HNA 107.512 3.00 +C7P HN N2 HND 107.512 3.00 +C7P HNA N2 HND 107.512 3.00 +C7P HNB N3 HNC 107.512 3.00 +C7P HNB N3 HNE 107.512 3.00 +C7P HNC N3 HNE 107.512 3.00 loop_ _chem_comp_tor.comp_id @@ -155,40 +176,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C7P var_1 HND N2 PT1 N3 0.000 20.000 1 -C7P var_2 HNE N3 PT1 CL1 0.000 20.000 1 -C7P var_3 C5 N1 PT1 CL1 0.000 20.000 1 -C7P CONST_1 PT1 N1 C1 C2 180.000 0.000 0 -C7P CONST_2 PT1 N1 C5 C4 180.000 0.000 0 -C7P CONST_3 N1 C5 C4 C3 0.000 0.000 0 -C7P CONST_4 C5 C4 C3 C2 0.000 0.000 0 -C7P CONST_5 C4 C3 C2 C1 0.000 0.000 0 -C7P CONST_6 C3 C2 C1 N1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -C7P chir_01 PT1 CL1 N2 N3 cross2 +C7P const_0 C2 C1 N1 C5 0.000 0.0 1 +C7P const_1 C4 C5 N1 C1 0.000 0.0 1 +C7P const_2 N1 C1 C2 C3 0.000 0.0 1 +C7P const_3 C1 C2 C3 C4 0.000 0.0 1 +C7P const_4 C2 C3 C4 C5 0.000 0.0 1 +C7P const_5 C3 C4 C5 N1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C7P plan-1 N1 0.020 C7P plan-1 C1 0.020 -C7P plan-1 C5 0.020 -C7P plan-1 PT1 0.020 C7P plan-1 C2 0.020 C7P plan-1 C3 0.020 C7P plan-1 C4 0.020 +C7P plan-1 C5 0.020 C7P plan-1 H2 0.020 C7P plan-1 H3 0.020 C7P plan-1 H4 0.020 C7P plan-1 H5 0.020 C7P plan-1 H6 0.020 +C7P plan-1 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +C7P ring-1 N1 YES +C7P ring-1 C1 YES +C7P ring-1 C2 YES +C7P ring-1 C3 YES +C7P ring-1 C4 YES +C7P ring-1 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C7P acedrg 300 "dictionary generator" +C7P acedrg_database 12 "data source" +C7P rdkit 2019.09.1 "Chemoinformatics tool" +C7P servalcat 0.4.88 'optimization tool' diff --git a/c/CLP.cif b/c/CLP.cif index 176ee584a7..8fe68f4dd3 100644 --- a/c/CLP.cif +++ b/c/CLP.cif @@ -7,40 +7,35 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLP CLP 'FE-S CLUSTER ' NON-POLYMER 22 16 . +CLP CLP "FE-S CLUSTER" NON-POLYMER 8 8 . data_comp_CLP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLP HS4B H H 0.000 0.000 0.000 0.000 -CLP S4B S ST 0.000 -1.208 -0.088 0.235 -CLP FE5 FE FE 0.000 -2.757 1.210 -0.608 -CLP FE7 FE FE 0.000 -2.128 0.099 2.213 -CLP S2B S ST 0.000 -3.677 1.397 1.371 -CLP HS2B H H 0.000 -4.076 2.450 1.874 -CLP FE8 FE FE 0.000 -2.452 -1.841 -0.178 -CLP S3B S ST 0.000 -3.372 -1.654 1.800 -CLP HS3B H H 0.000 -3.573 -2.586 2.584 -CLP FE6 FE FE 0.000 -4.921 -0.357 0.957 -CLP S1B S ST 0.000 -4.001 -0.544 -1.021 -CLP S1A S ST 0.000 -5.459 0.677 -1.814 -CLP FE4 FE FE 0.000 -4.749 2.334 -0.573 -CLP S4A S ST 0.000 -3.375 2.939 -2.168 -CLP HS4A H H 0.000 -2.193 3.253 -2.009 -CLP FE2 FE FE 0.000 -4.086 1.281 -3.409 -CLP S3A S ST 0.000 -6.298 3.630 -1.417 -CLP HS3A H H 0.000 -7.017 4.395 -0.769 -CLP FE1 FE FE 0.000 -7.009 1.973 -2.658 -CLP FE3 FE FE 0.000 -4.924 4.235 -3.012 -CLP S2A S ST 0.000 -5.635 2.577 -4.253 -CLP HS2A H H 0.000 -5.924 2.656 -5.449 +CLP FE1 FE1 FE FE 5.00 -21.701 12.314 11.659 +CLP FE2 FE2 FE FE 5.00 -19.098 9.298 13.474 +CLP FE3 FE3 FE FE 6.00 -18.513 12.616 12.325 +CLP FE4 FE4 FE FE 5.00 -20.073 12.518 14.320 +CLP FE5 FE5 FE FE 5.00 -21.859 8.783 16.127 +CLP FE6 FE6 FE FE 5.00 -22.244 7.893 15.327 +CLP FE7 FE7 FE FE 6.00 -21.623 7.609 16.851 +CLP FE8 FE8 FE FE 5.00 -21.576 8.071 15.243 +CLP S1A S1A S S1 -1 -20.957 10.685 13.165 +CLP S2A S2A S S -2 -19.928 10.804 11.887 +CLP S4A S4A S S -2 -18.090 11.281 14.200 +CLP S3A S3A S S -2 -20.370 14.020 12.551 +CLP S1B S1B S S1 -1 -22.567 9.924 14.210 +CLP S2B S2B S S -2 -23.919 8.048 16.965 +CLP S3B S3B S S -2 -21.295 5.758 15.458 +CLP S4B S4B S S -2 -19.540 8.529 16.311 loop_ _chem_comp_tree.comp_id @@ -48,79 +43,87 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CLP HS4B n/a S4B START -CLP S4B HS4B FE8 . -CLP FE5 S4B . . -CLP FE7 S4B S2B . -CLP S2B FE7 HS2B . -CLP HS2B S2B . . -CLP FE8 S4B S1B . -CLP S3B FE8 FE6 . -CLP HS3B S3B . . -CLP FE6 S3B . . -CLP S1B FE8 S1A . -CLP S1A S1B FE4 . -CLP FE4 S1A S3A . -CLP S4A FE4 FE2 . -CLP HS4A S4A . . -CLP FE2 S4A . . -CLP S3A FE4 FE3 . -CLP HS3A S3A . . -CLP FE1 S3A . . -CLP FE3 S3A S2A . -CLP S2A FE3 HS2A . -CLP HS2A S2A . END -CLP FE1 S1A . ADD -CLP FE1 S2A . ADD -CLP FE2 S1A . ADD -CLP FE2 S2A . ADD -CLP FE3 S4A . ADD -CLP FE5 S1B . ADD -CLP FE5 S2B . ADD -CLP FE6 S1B . ADD -CLP FE6 S2B . ADD -CLP FE7 S3B . ADD +CLP HS4B n/a S4B START +CLP S4B HS4B FE8 . +CLP FE5 S4B . . +CLP FE7 S4B S2B . +CLP S2B FE7 HS2B . +CLP HS2B S2B . . +CLP FE8 S4B S1B . +CLP S3B FE8 FE6 . +CLP HS3B S3B . . +CLP FE6 S3B . . +CLP S1B FE8 S1A . +CLP S1A S1B FE4 . +CLP FE4 S1A S3A . +CLP S4A FE4 FE2 . +CLP HS4A S4A . . +CLP FE2 S4A . . +CLP S3A FE4 FE3 . +CLP HS3A S3A . . +CLP FE1 S3A . . +CLP FE3 S3A S2A . +CLP S2A FE3 HS2A . +CLP HS2A S2A . END +CLP FE1 S1A . ADD +CLP FE1 S2A . ADD +CLP FE2 S1A . ADD +CLP FE2 S2A . ADD +CLP FE3 S4A . ADD +CLP FE5 S1B . ADD +CLP FE5 S2B . ADD +CLP FE6 S1B . ADD +CLP FE6 S2B . ADD +CLP FE7 S3B . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CLP S1A S(S) +CLP S2A S +CLP S4A S +CLP S3A S +CLP S1B S(S) +CLP S2B S +CLP S3B S +CLP S4B S loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLP FE1 S1A single 2.135 0.020 2.135 0.020 -CLP FE1 S2A single 2.135 0.020 2.135 0.020 -CLP FE1 S3A single 2.135 0.020 2.135 0.020 -CLP FE2 S1A single 2.135 0.020 2.135 0.020 -CLP FE2 S2A single 2.135 0.020 2.135 0.020 -CLP FE2 S4A single 2.135 0.020 2.135 0.020 -CLP S2A FE3 single 2.135 0.020 2.135 0.020 -CLP FE3 S4A single 2.135 0.020 2.135 0.020 -CLP FE3 S3A single 2.135 0.020 2.135 0.020 -CLP FE4 S1A single 2.135 0.020 2.135 0.020 -CLP S4A FE4 single 2.135 0.020 2.135 0.020 -CLP S3A FE4 single 2.135 0.020 2.135 0.020 -CLP S1A S1B single 1.800 0.020 1.800 0.020 -CLP FE5 S1B single 2.135 0.020 2.135 0.020 -CLP FE5 S2B single 2.135 0.020 2.135 0.020 -CLP FE5 S4B single 2.135 0.020 2.135 0.020 -CLP FE6 S1B single 2.135 0.020 2.135 0.020 -CLP FE6 S2B single 2.135 0.020 2.135 0.020 -CLP FE6 S3B single 2.135 0.020 2.135 0.020 -CLP S2B FE7 single 2.135 0.020 2.135 0.020 -CLP FE7 S3B single 2.135 0.020 2.135 0.020 -CLP FE7 S4B single 2.135 0.020 2.135 0.020 -CLP S1B FE8 single 2.135 0.020 2.135 0.020 -CLP S3B FE8 single 2.135 0.020 2.135 0.020 -CLP FE8 S4B single 2.135 0.020 2.135 0.020 -CLP HS2A S2A single 1.338 0.010 1.171 0.208 -CLP HS4A S4A single 1.338 0.010 1.171 0.208 -CLP HS3A S3A single 1.338 0.010 1.171 0.208 -CLP HS2B S2B single 1.338 0.010 1.171 0.208 -CLP HS3B S3B single 1.338 0.010 1.171 0.208 -CLP S4B HS4B single 1.338 0.010 1.171 0.208 +CLP FE1 S1A SING n 2.340 0.04 2.340 0.04 +CLP FE1 S2A SING n 2.340 0.04 2.340 0.04 +CLP FE1 S3A SING n 2.340 0.04 2.340 0.04 +CLP FE2 S1A SING n 2.340 0.04 2.340 0.04 +CLP FE2 S2A SING n 2.340 0.04 2.340 0.04 +CLP FE2 S4A SING n 2.340 0.04 2.340 0.04 +CLP FE3 S2A SING n 2.340 0.04 2.340 0.04 +CLP FE3 S4A SING n 2.340 0.04 2.340 0.04 +CLP FE3 S3A SING n 2.340 0.04 2.340 0.04 +CLP FE4 S1A SING n 2.340 0.04 2.340 0.04 +CLP FE4 S4A SING n 2.340 0.04 2.340 0.04 +CLP FE4 S3A SING n 2.340 0.04 2.340 0.04 +CLP FE5 S1B SING n 2.340 0.04 2.340 0.04 +CLP FE5 S2B SING n 2.340 0.04 2.340 0.04 +CLP FE5 S4B SING n 2.340 0.04 2.340 0.04 +CLP FE6 S1B SING n 2.340 0.04 2.340 0.04 +CLP FE6 S2B SING n 2.340 0.04 2.340 0.04 +CLP FE6 S3B SING n 2.340 0.04 2.340 0.04 +CLP FE7 S2B SING n 2.340 0.04 2.340 0.04 +CLP FE7 S3B SING n 2.340 0.04 2.340 0.04 +CLP FE7 S4B SING n 2.340 0.04 2.340 0.04 +CLP FE8 S1B SING n 2.340 0.04 2.340 0.04 +CLP FE8 S3B SING n 2.340 0.04 2.340 0.04 +CLP FE8 S4B SING n 2.340 0.04 2.340 0.04 +CLP S1A S1B SINGLE n 2.064 0.0200 2.064 0.0200 loop_ _chem_comp_angle.comp_id @@ -129,141 +132,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLP HS4B S4B FE5 109.500 3.000 -CLP HS4B S4B FE7 109.500 3.000 -CLP HS4B S4B FE8 109.500 3.000 -CLP FE5 S4B FE7 109.500 3.000 -CLP FE5 S4B FE8 109.500 3.000 -CLP FE7 S4B FE8 109.500 3.000 -CLP S4B FE5 S1B 90.000 3.000 -CLP S4B FE5 S2B 90.000 3.000 -CLP S1B FE5 S2B 90.000 3.000 -CLP S4B FE7 S2B 90.000 3.000 -CLP S4B FE7 S3B 90.000 3.000 -CLP S2B FE7 S3B 90.000 3.000 -CLP FE7 S2B HS2B 109.500 3.000 -CLP FE7 S2B FE5 109.500 3.000 -CLP FE7 S2B FE6 109.500 3.000 -CLP FE5 S2B FE6 109.500 3.000 -CLP HS2B S2B FE5 109.500 3.000 -CLP HS2B S2B FE6 109.500 3.000 -CLP S4B FE8 S3B 90.000 3.000 -CLP S4B FE8 S1B 90.000 3.000 -CLP S3B FE8 S1B 90.000 3.000 -CLP FE8 S3B HS3B 109.500 3.000 -CLP FE8 S3B FE6 109.500 3.000 -CLP FE8 S3B FE7 109.500 3.000 -CLP HS3B S3B FE6 109.500 3.000 -CLP HS3B S3B FE7 109.500 3.000 -CLP FE6 S3B FE7 109.500 3.000 -CLP S3B FE6 S1B 90.000 3.000 -CLP S3B FE6 S2B 90.000 3.000 -CLP S1B FE6 S2B 90.000 3.000 -CLP FE8 S1B S1A 109.500 3.000 -CLP FE8 S1B FE5 109.500 3.000 -CLP FE8 S1B FE6 109.500 3.000 -CLP FE5 S1B FE6 109.500 3.000 -CLP S1A S1B FE5 109.500 3.000 -CLP S1A S1B FE6 109.500 3.000 -CLP S1B S1A FE4 109.500 3.000 -CLP S1B S1A FE1 109.500 3.000 -CLP S1B S1A FE2 109.500 3.000 -CLP FE1 S1A FE2 109.500 3.000 -CLP FE4 S1A FE1 109.500 3.000 -CLP FE4 S1A FE2 109.500 3.000 -CLP S1A FE4 S4A 90.000 3.000 -CLP S1A FE4 S3A 90.000 3.000 -CLP S4A FE4 S3A 90.000 3.000 -CLP FE4 S4A HS4A 109.500 3.000 -CLP FE4 S4A FE2 109.500 3.000 -CLP FE4 S4A FE3 109.500 3.000 -CLP HS4A S4A FE2 109.500 3.000 -CLP HS4A S4A FE3 109.500 3.000 -CLP FE2 S4A FE3 109.500 3.000 -CLP S4A FE2 S1A 90.000 3.000 -CLP S4A FE2 S2A 90.000 3.000 -CLP S1A FE2 S2A 90.000 3.000 -CLP FE4 S3A HS3A 109.500 3.000 -CLP FE4 S3A FE1 109.500 3.000 -CLP FE4 S3A FE3 109.500 3.000 -CLP HS3A S3A FE1 109.500 3.000 -CLP HS3A S3A FE3 109.500 3.000 -CLP FE1 S3A FE3 109.500 3.000 -CLP S3A FE1 S1A 90.000 3.000 -CLP S3A FE1 S2A 90.000 3.000 -CLP S1A FE1 S2A 90.000 3.000 -CLP S3A FE3 S2A 90.000 3.000 -CLP S3A FE3 S4A 90.000 3.000 -CLP S2A FE3 S4A 90.000 3.000 -CLP FE3 S2A HS2A 109.500 3.000 -CLP FE3 S2A FE1 109.500 3.000 -CLP FE3 S2A FE2 109.500 3.000 -CLP FE1 S2A FE2 109.500 3.000 -CLP HS2A S2A FE1 109.500 3.000 -CLP HS2A S2A FE2 109.500 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CLP var_1 FE7 S4B FE5 S1B 0.000 20.000 1 -CLP var_2 FE6 S1B FE5 S4B 0.000 20.000 1 -CLP var_3 FE7 S2B FE5 S4B 0.000 20.000 1 -CLP var_4 FE5 S4B FE7 S2B 0.000 20.000 1 -CLP var_5 FE8 S3B FE7 S4B 0.000 20.000 1 -CLP var_6 FE5 S2B FE7 S4B 0.000 20.000 1 -CLP var_7 FE7 S4B FE8 S3B 0.000 20.000 1 -CLP var_8 FE7 S3B FE8 S4B 0.000 20.000 1 -CLP var_9 FE8 S3B FE6 S1B 0.000 20.000 1 -CLP var_10 FE8 S1B FE6 S3B 0.000 20.000 1 -CLP var_11 FE7 S2B FE6 S1B 0.000 20.000 1 -CLP var_12 FE6 S1B FE8 S3B 0.000 20.000 1 -CLP var_13 FE8 S1B S1A FE4 179.974 20.000 1 -CLP var_14 FE2 S1A FE4 S4A 0.000 20.000 1 -CLP var_15 FE2 S4A FE4 S1A 0.000 20.000 1 -CLP var_16 FE4 S4A FE2 S1A 0.000 20.000 1 -CLP var_17 FE4 S1A FE2 S4A 0.000 20.000 1 -CLP var_18 FE3 S2A FE2 S4A 0.000 20.000 1 -CLP var_19 FE1 S3A FE4 S1A 0.000 20.000 1 -CLP var_20 FE4 S3A FE1 S1A 0.000 20.000 1 -CLP var_21 FE4 S1A FE1 S3A 0.000 20.000 1 -CLP var_22 FE3 S2A FE1 S3A 0.000 20.000 1 -CLP var_23 FE1 S3A FE3 S2A 0.000 20.000 1 -CLP var_24 FE4 S4A FE3 S3A 0.000 20.000 1 -CLP var_25 FE1 S2A FE3 S3A 0.000 20.000 1 +CLP FE1 S1A S1B 109.47 5.0 +CLP FE2 S1A S1B 109.47 5.0 +CLP FE4 S1A S1B 109.47 5.0 +CLP FE5 S1B S1A 109.47 5.0 +CLP FE6 S1B S1A 109.47 5.0 +CLP FE8 S1B S1A 109.47 5.0 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CLP chir_01 S1A FE1 FE2 FE4 negativ . . . . . -CLP chir_02 S2A FE1 FE2 FE3 positiv . . . . . -CLP chir_03 S4A FE2 FE3 FE4 negativ . . . . . -CLP chir_04 S3A FE1 FE3 FE4 positiv . . . . . -CLP chir_05 S1B S1A FE5 FE6 negativ . . . . . -CLP chir_06 S2B FE5 FE6 FE7 negativ . . . . . -CLP chir_07 S3B FE6 FE7 FE8 positiv . . . . . -CLP chir_08 S4B FE5 FE7 FE8 negativ . . . . . -CLP chir_09 FE1 S3A . S1A cross4 S2A . . . . -CLP chir_10 FE2 S4A . S1A cross4 S2A . . . . -CLP chir_11 FE3 S3A . S2A cross4 S4A . . . . -CLP chir_12 FE4 S1A . S4A cross4 S3A . . . . -CLP chir_13 FE5 S4B . S1B cross4 S2B . . . . -CLP chir_14 FE6 S3B . S1B cross4 S2B . . . . -CLP chir_15 FE7 S4B . S2B cross4 S3B . . . . -CLP chir_16 FE8 S4B . S3B cross4 S1B . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLP acedrg 300 "dictionary generator" +CLP acedrg_database 12 "data source" +CLP rdkit 2019.09.1 "Chemoinformatics tool" +CLP servalcat 0.4.88 'optimization tool' diff --git a/c/CM1.cif b/c/CM1.cif index aaa02d1313..c2251233d7 100644 --- a/c/CM1.cif +++ b/c/CM1.cif @@ -7,122 +7,123 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CM1 CM1 'CARBOXYMYCOBACTIN S ' NON-POLYMER 104 54 . +CM1 CM1 "CARBOXYMYCOBACTIN S" NON-POLYMER 103 53 . data_comp_CM1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CM1 O57 O OC -0.500 -10.212 -2.228 -0.655 -CM1 C55 C C 0.000 -10.550 -1.026 -0.737 -CM1 O56 O OC -0.500 -11.737 -0.694 -0.524 -CM1 C54 C CH2 0.000 -9.527 0.021 -1.095 -CM1 H541 H H 0.000 -9.456 0.751 -0.286 -CM1 H542 H H 0.000 -9.831 0.527 -2.014 -CM1 C53 C CH2 0.000 -8.166 -0.646 -1.304 -CM1 H531 H H 0.000 -8.239 -1.376 -2.113 -CM1 H532 H H 0.000 -7.864 -1.152 -0.385 -CM1 C52 C CH2 0.000 -7.128 0.417 -1.667 -CM1 H521 H H 0.000 -7.057 1.147 -0.858 -CM1 H522 H H 0.000 -7.431 0.922 -2.586 -CM1 C51 C CH2 0.000 -5.767 -0.250 -1.875 -CM1 H511 H H 0.000 -5.840 -0.980 -2.684 -CM1 H512 H H 0.000 -5.466 -0.756 -0.955 -CM1 C50 C CH2 0.000 -4.728 0.813 -2.238 -CM1 H501 H H 0.000 -4.657 1.543 -1.429 -CM1 H502 H H 0.000 -5.032 1.319 -3.157 -CM1 C49 C CH2 0.000 -3.367 0.146 -2.447 -CM1 H491 H H 0.000 -3.440 -0.584 -3.256 -CM1 H492 H H 0.000 -3.065 -0.361 -1.528 -CM1 C48 C C1 0.000 -2.344 1.194 -2.804 -CM1 H48 H H 0.000 -2.529 1.871 -3.621 -CM1 C47 C C1 0.000 -1.230 1.282 -2.121 -CM1 H47 H H 0.000 -0.547 2.094 -2.307 -CM1 C45 C CH1 0.000 -0.905 0.249 -1.077 -CM1 H45 H H 0.000 -1.592 -0.607 -1.135 -CM1 O46 O O2 0.000 -0.960 0.877 0.218 -CM1 FE FE FE 0.000 0.527 1.866 0.409 -CM1 O36 O O2 0.000 1.646 3.259 0.366 -CM1 N35 N N 0.000 2.863 2.846 -0.231 -CM1 C34 C CH2 0.000 3.019 3.006 -1.692 -CM1 H341 H H 0.000 2.058 3.250 -2.150 -CM1 H342 H H 0.000 3.408 2.086 -2.133 -CM1 C33 C CH2 0.000 4.008 4.149 -1.937 -CM1 H331 H H 0.000 3.820 4.929 -1.197 -CM1 H332 H H 0.000 3.829 4.548 -2.938 -CM1 C32 C CH2 0.000 5.441 3.683 -1.827 -CM1 H321 H H 0.000 6.040 4.551 -2.110 -CM1 H322 H H 0.000 5.542 2.908 -2.589 -CM1 C31 C CH2 0.000 5.920 3.151 -0.500 -CM1 H312 H H 0.000 5.780 3.929 0.254 -CM1 H311 H H 0.000 6.983 2.916 -0.586 -CM1 C37 C C 0.000 3.826 2.350 0.524 -CM1 O38 O O 0.000 3.668 2.261 1.725 -CM1 C30 C CH1 0.000 5.146 1.888 -0.086 -CM1 H30 H H 0.000 5.724 1.346 0.676 -CM1 N29 N NH1 0.000 4.938 1.025 -1.224 -CM1 H29 H H 0.000 5.076 1.313 -2.182 -CM1 C27 C CH1 0.000 4.506 -0.308 -0.831 -CM1 H27 H H 0.000 3.715 -0.227 -0.073 -CM1 O28 O OH1 0.000 3.991 -0.980 -1.986 -CM1 H28 H H 0.000 4.650 -0.956 -2.694 -CM1 C25 C CH2 0.000 5.682 -1.098 -0.256 -CM1 H251 H H 0.000 5.837 -0.791 0.781 -CM1 H252 H H 0.000 6.576 -0.869 -0.839 -CM1 C22 C CH1 0.000 5.408 -2.600 -0.309 -CM1 H22 H H 0.000 5.959 -3.075 0.515 -CM1 C23 C CH3 0.000 5.936 -3.175 -1.626 -CM1 H233 H H 0.000 5.765 -4.220 -1.650 -CM1 H232 H H 0.000 5.434 -2.717 -2.439 -CM1 H231 H H 0.000 6.976 -2.987 -1.704 -CM1 O21 O O2 -0.500 3.961 -2.939 -0.154 -CM1 C19 C C 0.000 3.541 -4.082 0.132 -CM1 O20 O O -0.500 4.358 -5.028 0.181 -CM1 N43 N NT 0.000 0.500 -0.184 -1.199 -CM1 O44 O O2 0.000 1.202 1.113 -1.083 -CM1 C42 C CH2 0.000 0.776 -0.801 -2.477 -CM1 H421 H H 0.000 1.812 -0.594 -2.753 -CM1 H422 H H 0.000 0.108 -0.374 -3.228 -CM1 C41 C CH2 0.000 0.559 -2.315 -2.401 -CM1 H411 H H 0.000 0.514 -2.725 -3.412 -CM1 H412 H H 0.000 -0.381 -2.520 -1.884 -CM1 C40 C CH2 0.000 1.717 -2.963 -1.636 -CM1 H401 H H 0.000 2.222 -2.207 -1.031 -CM1 H402 H H 0.000 2.427 -3.393 -2.346 -CM1 C39 C CH2 0.000 1.174 -4.062 -0.729 -CM1 H391 H H 0.000 1.033 -4.958 -1.337 -CM1 H392 H H 0.000 0.208 -3.730 -0.343 -CM1 C18 C CH1 0.000 2.104 -4.377 0.432 -CM1 H18 H H 0.000 2.033 -5.459 0.612 -CM1 N17 N NH1 0.000 1.662 -3.716 1.655 -CM1 H17 H H 0.000 1.495 -4.283 2.474 -CM1 C15 C C 0.000 1.467 -2.393 1.745 -CM1 O16 O O 0.000 1.822 -1.646 0.860 -CM1 C12 C CH1 0.000 0.774 -1.808 2.957 -CM1 H12 H H 0.000 1.415 -1.830 3.849 -CM1 N11 N N 0.000 0.308 -0.440 2.642 -CM1 C13 C CH2 0.000 -0.573 -2.545 3.189 -CM1 H131 H H 0.000 -0.529 -3.304 3.973 -CM1 H132 H H 0.000 -0.995 -2.984 2.283 -CM1 O14 O O2 0.000 -1.403 -1.446 3.626 -CM1 C10 C C 0.000 -0.927 -0.332 3.026 -CM1 C8 C CR6 0.000 -1.747 0.872 2.784 -CM1 C3 C CR6 0.000 -1.157 2.057 2.326 -CM1 O2 O O2 0.000 0.182 2.139 2.143 -CM1 C7 C CR16 0.000 -3.123 0.832 3.021 -CM1 H7 H H 0.000 -3.581 -0.075 3.396 -CM1 C6 C CR16 0.000 -3.898 1.944 2.778 -CM1 H6 H H 0.000 -4.965 1.909 2.959 -CM1 C5 C CR16 0.000 -3.316 3.108 2.303 -CM1 H5 H H 0.000 -3.932 3.976 2.106 -CM1 C4 C CR16 0.000 -1.955 3.167 2.080 -CM1 H4 H H 0.000 -1.508 4.082 1.712 +CM1 FE FE FE FE 4.00 50.067 38.717 42.280 +CM1 O2 O2 O OC -1 51.911 39.670 42.264 +CM1 C3 C3 C CR6 0 52.171 40.736 41.648 +CM1 C4 C4 C CR16 0 52.425 41.868 42.469 +CM1 C5 C5 C CR16 0 52.743 43.083 41.902 +CM1 C6 C6 C CR16 0 52.832 43.207 40.536 +CM1 C7 C7 C CR16 0 52.603 42.115 39.713 +CM1 C8 C8 C CR6 0 52.284 40.849 40.236 +CM1 C10 C10 C CR5 0 52.034 39.707 39.342 +CM1 N11 N11 N NRD5 0 51.587 38.569 39.684 +CM1 C12 C12 C CH1 0 51.357 37.768 38.470 +CM1 C13 C13 C CH2 0 52.108 38.575 37.400 +CM1 O14 O14 O O 0 52.345 39.863 38.024 +CM1 C15 C15 C C 0 51.757 36.312 38.760 +CM1 O16 O16 O O 0 52.556 35.719 38.031 +CM1 N17 N17 N NH1 0 51.151 35.743 39.824 +CM1 C18 C18 C CH1 0 51.314 34.354 40.250 +CM1 C19 C19 C C 0 50.335 33.454 39.498 +CM1 O20 O20 O O 0 50.588 32.316 39.213 +CM1 O21 O21 O O 0 49.186 34.098 39.216 +CM1 C22 C22 C CH1 0 48.067 33.489 38.492 +CM1 C23 C23 C CH3 0 47.009 33.218 39.548 +CM1 C25 C25 C CH2 0 47.621 34.376 37.314 +CM1 C27 C27 C CH1 0 47.854 35.887 37.332 +CM1 O28 O28 O OH1 0 47.570 36.301 36.001 +CM1 N29 N29 N N31 0 47.094 36.630 38.374 +CM1 C30 C30 C CH1 0 47.363 38.065 38.579 +CM1 C31 C31 C CH2 0 46.049 38.849 38.355 +CM1 C32 C32 C CH2 0 46.212 40.333 37.965 +CM1 C33 C33 C CH2 0 46.843 41.264 39.003 +CM1 C34 C34 C CH2 0 48.283 40.901 39.407 +CM1 N35 N35 N NH0 0 48.347 39.698 40.242 +CM1 O36 O36 O OC -1 48.803 40.031 41.424 +CM1 C37 C37 C C 0 47.989 38.419 39.947 +CM1 O38 O38 O O 0 48.156 37.511 40.763 +CM1 C39 C39 C CH2 0 51.254 34.151 41.782 +CM1 C40 C40 C CH2 0 49.900 34.467 42.475 +CM1 C41 C41 C CH2 0 49.866 34.476 44.008 +CM1 C42 C42 C CH2 0 50.645 35.605 44.705 +CM1 N43 N43 N N30 0 50.317 36.959 44.205 +CM1 O44 O44 O OC -1 51.059 37.391 43.307 +CM1 C45 C45 C CH1 0 49.753 38.002 45.085 +CM1 O46 O46 O OC -1 49.549 39.162 44.277 +CM1 C47 C47 C C1 0 48.448 37.655 45.793 +CM1 C48 C48 C C1 0 47.236 37.357 45.314 +CM1 C49 C49 C CH2 0 46.736 37.306 43.883 +CM1 C50 C50 C CH2 0 45.205 37.383 43.705 +CM1 C51 C51 C CH2 0 44.646 38.074 42.439 +CM1 C52 C52 C CH2 0 43.655 39.226 42.626 +CM1 C53 C53 C CH2 0 44.243 40.619 42.857 +CM1 C54 C54 C CH2 0 43.240 41.771 42.793 +CM1 C55 C55 C C 0 42.930 42.266 41.391 +CM1 O56 O56 O OC -1 42.047 41.674 40.736 +CM1 O57 O57 O O 0 43.572 43.244 40.955 +CM1 H4 H4 H H 0 52.364 41.783 43.404 +CM1 H5 H5 H H 0 52.899 43.831 42.456 +CM1 H6 H6 H H 0 53.049 44.041 40.154 +CM1 H7 H7 H H 0 52.669 42.227 38.781 +CM1 H12 H12 H H 0 50.394 37.804 38.252 +CM1 H131 H131 H H 0 51.560 38.682 36.594 +CM1 H132 H132 H H 0 52.960 38.159 37.153 +CM1 H17 H17 H H 0 50.610 36.242 40.281 +CM1 H18 H18 H H 0 52.230 34.054 40.004 +CM1 H22 H22 H H 0 48.351 32.629 38.102 +CM1 H231 H231 H H 0 46.236 32.798 39.134 +CM1 H232 H232 H H 0 46.740 34.055 39.962 +CM1 H233 H233 H H 0 47.374 32.625 40.226 +CM1 H251 H251 H H 0 46.657 34.228 37.169 +CM1 H252 H252 H H 0 48.064 34.022 36.508 +CM1 H27 H27 H H 0 48.815 36.054 37.498 +CM1 H28 H28 H H 0 47.882 37.091 35.846 +CM1 H29 H29 H H 0 46.981 36.285 39.174 +CM1 H30 H30 H H 0 48.009 38.360 37.891 +CM1 H311 H311 H H 0 45.514 38.804 39.176 +CM1 H312 H312 H H 0 45.535 38.404 37.646 +CM1 H321 H321 H H 0 45.323 40.683 37.740 +CM1 H322 H322 H H 0 46.749 40.375 37.143 +CM1 H331 H331 H H 0 46.285 41.259 39.811 +CM1 H332 H332 H H 0 46.843 42.179 38.647 +CM1 H341 H341 H H 0 48.664 41.650 39.885 +CM1 H342 H342 H H 0 48.811 40.765 38.608 +CM1 H391 H391 H H 0 51.948 34.710 42.188 +CM1 H392 H392 H H 0 51.482 33.218 41.976 +CM1 H401 H401 H H 0 49.244 33.807 42.162 +CM1 H402 H402 H H 0 49.588 35.342 42.154 +CM1 H411 H411 H H 0 50.217 33.618 44.331 +CM1 H412 H412 H H 0 48.928 34.531 44.295 +CM1 H421 H421 H H 0 51.604 35.445 44.575 +CM1 H422 H422 H H 0 50.465 35.556 45.669 +CM1 H45 H45 H H 0 50.422 38.240 45.760 +CM1 H47 H47 H H 0 48.510 37.651 46.737 +CM1 H48 H48 H H 0 46.596 37.138 45.983 +CM1 H491 H491 H H 0 47.055 36.473 43.473 +CM1 H492 H492 H H 0 47.153 38.041 43.384 +CM1 H501 H501 H H 0 44.829 37.832 44.495 +CM1 H502 H502 H H 0 44.858 36.464 43.720 +CM1 H511 H511 H H 0 44.201 37.386 41.897 +CM1 H512 H512 H H 0 45.400 38.402 41.899 +CM1 H521 H521 H H 0 43.070 39.012 43.387 +CM1 H522 H522 H H 0 43.081 39.261 41.830 +CM1 H531 H531 H H 0 44.945 40.776 42.187 +CM1 H532 H532 H H 0 44.678 40.628 43.737 +CM1 H541 H541 H H 0 43.594 42.523 43.314 +CM1 H542 H542 H H 0 42.399 41.493 43.218 loop_ _chem_comp_tree.comp_id @@ -130,235 +131,344 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CM1 O57 n/a C55 START -CM1 C55 O57 C54 . -CM1 O56 C55 . . -CM1 C54 C55 C53 . -CM1 H541 C54 . . -CM1 H542 C54 . . -CM1 C53 C54 C52 . -CM1 H531 C53 . . -CM1 H532 C53 . . -CM1 C52 C53 C51 . -CM1 H521 C52 . . -CM1 H522 C52 . . -CM1 C51 C52 C50 . -CM1 H511 C51 . . -CM1 H512 C51 . . -CM1 C50 C51 C49 . -CM1 H501 C50 . . -CM1 H502 C50 . . -CM1 C49 C50 C48 . -CM1 H491 C49 . . -CM1 H492 C49 . . -CM1 C48 C49 C47 . -CM1 H48 C48 . . -CM1 C47 C48 C45 . -CM1 H47 C47 . . -CM1 C45 C47 N43 . -CM1 H45 C45 . . -CM1 O46 C45 FE . -CM1 FE O46 O36 . -CM1 O36 FE N35 . -CM1 N35 O36 C37 . -CM1 C34 N35 C33 . -CM1 H341 C34 . . -CM1 H342 C34 . . -CM1 C33 C34 C32 . -CM1 H331 C33 . . -CM1 H332 C33 . . -CM1 C32 C33 C31 . -CM1 H321 C32 . . -CM1 H322 C32 . . -CM1 C31 C32 H311 . -CM1 H312 C31 . . -CM1 H311 C31 . . -CM1 C37 N35 C30 . -CM1 O38 C37 . . -CM1 C30 C37 N29 . -CM1 H30 C30 . . -CM1 N29 C30 C27 . -CM1 H29 N29 . . -CM1 C27 N29 C25 . -CM1 H27 C27 . . -CM1 O28 C27 H28 . -CM1 H28 O28 . . -CM1 C25 C27 C22 . -CM1 H251 C25 . . -CM1 H252 C25 . . -CM1 C22 C25 O21 . -CM1 H22 C22 . . -CM1 C23 C22 H231 . -CM1 H233 C23 . . -CM1 H232 C23 . . -CM1 H231 C23 . . -CM1 O21 C22 C19 . -CM1 C19 O21 O20 . -CM1 O20 C19 . . -CM1 N43 C45 C42 . -CM1 O44 N43 . . -CM1 C42 N43 C41 . -CM1 H421 C42 . . -CM1 H422 C42 . . -CM1 C41 C42 C40 . -CM1 H411 C41 . . -CM1 H412 C41 . . -CM1 C40 C41 C39 . -CM1 H401 C40 . . -CM1 H402 C40 . . -CM1 C39 C40 C18 . -CM1 H391 C39 . . -CM1 H392 C39 . . -CM1 C18 C39 N17 . -CM1 H18 C18 . . -CM1 N17 C18 C15 . -CM1 H17 N17 . . -CM1 C15 N17 C12 . -CM1 O16 C15 . . -CM1 C12 C15 C13 . -CM1 H12 C12 . . -CM1 N11 C12 . . -CM1 C13 C12 O14 . -CM1 H131 C13 . . -CM1 H132 C13 . . -CM1 O14 C13 C10 . -CM1 C10 O14 C8 . -CM1 C8 C10 C7 . -CM1 C3 C8 O2 . -CM1 O2 C3 . . -CM1 C7 C8 C6 . -CM1 H7 C7 . . -CM1 C6 C7 C5 . -CM1 H6 C6 . . -CM1 C5 C6 C4 . -CM1 H5 C5 . . -CM1 C4 C5 H4 . -CM1 H4 C4 . END -CM1 FE O2 . ADD -CM1 FE O44 . ADD -CM1 C3 C4 . ADD -CM1 C10 N11 . ADD -CM1 C18 C19 . ADD -CM1 C30 C31 . ADD +CM1 O57 n/a C55 START +CM1 C55 O57 C54 . +CM1 O56 C55 . . +CM1 C54 C55 C53 . +CM1 H541 C54 . . +CM1 H542 C54 . . +CM1 C53 C54 C52 . +CM1 H531 C53 . . +CM1 H532 C53 . . +CM1 C52 C53 C51 . +CM1 H521 C52 . . +CM1 H522 C52 . . +CM1 C51 C52 C50 . +CM1 H511 C51 . . +CM1 H512 C51 . . +CM1 C50 C51 C49 . +CM1 H501 C50 . . +CM1 H502 C50 . . +CM1 C49 C50 C48 . +CM1 H491 C49 . . +CM1 H492 C49 . . +CM1 C48 C49 C47 . +CM1 H48 C48 . . +CM1 C47 C48 C45 . +CM1 H47 C47 . . +CM1 C45 C47 N43 . +CM1 H45 C45 . . +CM1 O46 C45 FE . +CM1 FE O46 O36 . +CM1 O36 FE N35 . +CM1 N35 O36 C37 . +CM1 C34 N35 C33 . +CM1 H341 C34 . . +CM1 H342 C34 . . +CM1 C33 C34 C32 . +CM1 H331 C33 . . +CM1 H332 C33 . . +CM1 C32 C33 C31 . +CM1 H321 C32 . . +CM1 H322 C32 . . +CM1 C31 C32 H311 . +CM1 H312 C31 . . +CM1 H311 C31 . . +CM1 C37 N35 C30 . +CM1 O38 C37 . . +CM1 C30 C37 N29 . +CM1 H30 C30 . . +CM1 N29 C30 C27 . +CM1 H29 N29 . . +CM1 C27 N29 C25 . +CM1 H27 C27 . . +CM1 O28 C27 H28 . +CM1 H28 O28 . . +CM1 C25 C27 C22 . +CM1 H251 C25 . . +CM1 H252 C25 . . +CM1 C22 C25 O21 . +CM1 H22 C22 . . +CM1 C23 C22 H231 . +CM1 H233 C23 . . +CM1 H232 C23 . . +CM1 H231 C23 . . +CM1 O21 C22 C19 . +CM1 C19 O21 O20 . +CM1 O20 C19 . . +CM1 N43 C45 C42 . +CM1 O44 N43 . . +CM1 C42 N43 C41 . +CM1 H421 C42 . . +CM1 H422 C42 . . +CM1 C41 C42 C40 . +CM1 H411 C41 . . +CM1 H412 C41 . . +CM1 C40 C41 C39 . +CM1 H401 C40 . . +CM1 H402 C40 . . +CM1 C39 C40 C18 . +CM1 H391 C39 . . +CM1 H392 C39 . . +CM1 C18 C39 N17 . +CM1 H18 C18 . . +CM1 N17 C18 C15 . +CM1 H17 N17 . . +CM1 C15 N17 C12 . +CM1 O16 C15 . . +CM1 C12 C15 C13 . +CM1 H12 C12 . . +CM1 N11 C12 . . +CM1 C13 C12 O14 . +CM1 H131 C13 . . +CM1 H132 C13 . . +CM1 O14 C13 C10 . +CM1 C10 O14 C8 . +CM1 C8 C10 C7 . +CM1 C3 C8 O2 . +CM1 O2 C3 . . +CM1 C7 C8 C6 . +CM1 H7 C7 . . +CM1 C6 C7 C5 . +CM1 H6 C6 . . +CM1 C5 C6 C4 . +CM1 H5 C5 . . +CM1 C4 C5 H4 . +CM1 H4 C4 . END +CM1 FE O2 . ADD +CM1 FE O44 . ADD +CM1 C3 C4 . ADD +CM1 C10 N11 . ADD +CM1 C18 C19 . ADD +CM1 C30 C31 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CM1 O2 O(C[6a]C[6a]2) +CM1 C3 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|O<2>,2|H<1>} +CM1 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>} +CM1 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +CM1 C6 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +CM1 C7 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>} +CM1 C8 C[6a](C[5]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,2|H<1>} +CM1 C10 C[5](C[6a]C[6a]2)(N[5]C[5])(O[5]C[5]){1|O<1>,3|C<3>,4|H<1>} +CM1 N11 N[5](C[5]C[6a]O[5])(C[5]C[5]CH){2|C<3>,2|H<1>} +CM1 C12 C[5](C[5]O[5]HH)(N[5]C[5])(CNO)(H){1|C<3>} +CM1 C13 C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>} +CM1 O14 O[5](C[5]C[6a]N[5])(C[5]C[5]HH){1|H<1>,3|C<3>} +CM1 C15 C(C[5]C[5]N[5]H)(NCH)(O) +CM1 O16 O(CC[5]N) +CM1 N17 N(CC[5]O)(CCCH)(H) +CM1 C18 C(CCHH)(COO)(NCH)(H) +CM1 C19 C(CCHN)(OC)(O) +CM1 O20 O(CCO) +CM1 O21 O(CCCH)(CCO) +CM1 C22 C(CCHH)(CH3)(OC)(H) +CM1 C23 C(CCHO)(H)3 +CM1 C25 C(CCHO)(CHNO)(H)2 +CM1 C27 C(CCHH)(NCH)(OH)(H) +CM1 O28 O(CCHN)(H) +CM1 N29 N(CCCH)(CCHO)(H) +CM1 C30 C(CCHH)(CNO)(NCH)(H) +CM1 C31 C(CCHH)(CCHN)(H)2 +CM1 C32 C(CCHH)2(H)2 +CM1 C33 C(CCHH)(CHHN)(H)2 +CM1 C34 C(CCHH)(NCO)(H)2 +CM1 N35 N(CCHH)(CCO)(O) +CM1 O36 O(NCC) +CM1 C37 C(CCHN)(NCO)(O) +CM1 O38 O(CCN) +CM1 C39 C(CCHH)(CCHN)(H)2 +CM1 C40 C(CCHH)2(H)2 +CM1 C41 C(CCHH)(CHHN)(H)2 +CM1 C42 C(CCHH)(NCO)(H)2 +CM1 N43 N(CCHH)(CCHO)(O) +CM1 O44 O(NCC) +CM1 C45 C(CCH)(NCO)(H)(O) +CM1 O46 O(CCHN) +CM1 C47 C(CHNO)(CCH)(H) +CM1 C48 C(CCHH)(CCH)(H) +CM1 C49 C(CCHH)(CCH)(H)2 +CM1 C50 C(CCHH)2(H)2 +CM1 C51 C(CCHH)2(H)2 +CM1 C52 C(CCHH)2(H)2 +CM1 C53 C(CCHH)2(H)2 +CM1 C54 C(CCHH)(COO)(H)2 +CM1 C55 C(CCHH)(O)2 +CM1 O56 O(CCO) +CM1 O57 O(CCO) +CM1 H4 H(C[6a]C[6a]2) +CM1 H5 H(C[6a]C[6a]2) +CM1 H6 H(C[6a]C[6a]2) +CM1 H7 H(C[6a]C[6a]2) +CM1 H12 H(C[5]C[5]N[5]C) +CM1 H131 H(C[5]C[5]O[5]H) +CM1 H132 H(C[5]C[5]O[5]H) +CM1 H17 H(NCC) +CM1 H18 H(CCCN) +CM1 H22 H(CCCO) +CM1 H231 H(CCHH) +CM1 H232 H(CCHH) +CM1 H233 H(CCHH) +CM1 H251 H(CCCH) +CM1 H252 H(CCCH) +CM1 H27 H(CCNO) +CM1 H28 H(OC) +CM1 H29 H(NCC) +CM1 H30 H(CCCN) +CM1 H311 H(CCCH) +CM1 H312 H(CCCH) +CM1 H321 H(CCCH) +CM1 H322 H(CCCH) +CM1 H331 H(CCCH) +CM1 H332 H(CCCH) +CM1 H341 H(CCHN) +CM1 H342 H(CCHN) +CM1 H391 H(CCCH) +CM1 H392 H(CCCH) +CM1 H401 H(CCCH) +CM1 H402 H(CCCH) +CM1 H411 H(CCCH) +CM1 H412 H(CCCH) +CM1 H421 H(CCHN) +CM1 H422 H(CCHN) +CM1 H45 H(CCNO) +CM1 H47 H(CCC) +CM1 H48 H(CCC) +CM1 H491 H(CCCH) +CM1 H492 H(CCCH) +CM1 H501 H(CCCH) +CM1 H502 H(CCCH) +CM1 H511 H(CCCH) +CM1 H512 H(CCCH) +CM1 H521 H(CCCH) +CM1 H522 H(CCCH) +CM1 H531 H(CCCH) +CM1 H532 H(CCCH) +CM1 H541 H(CCCH) +CM1 H542 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CM1 FE O2 single 1.870 0.020 1.870 0.020 -CM1 O36 FE single 1.870 0.020 1.870 0.020 -CM1 FE O44 single 1.870 0.020 1.870 0.020 -CM1 FE O46 single 1.870 0.020 1.870 0.020 -CM1 O2 C3 single 1.370 0.020 1.370 0.020 -CM1 C3 C4 double 1.390 0.020 1.390 0.020 -CM1 C3 C8 single 1.487 0.020 1.487 0.020 -CM1 C4 C5 single 1.390 0.020 1.390 0.020 -CM1 H4 C4 single 1.082 0.013 0.975 0.010 -CM1 C5 C6 double 1.390 0.020 1.390 0.020 -CM1 H5 C5 single 1.082 0.013 0.975 0.010 -CM1 C6 C7 single 1.390 0.020 1.390 0.020 -CM1 H6 C6 single 1.082 0.013 0.975 0.010 -CM1 C7 C8 double 1.390 0.020 1.390 0.020 -CM1 H7 C7 single 1.082 0.013 0.975 0.010 -CM1 C8 C10 single 1.500 0.020 1.500 0.020 -CM1 C10 N11 double 1.260 0.020 1.260 0.020 -CM1 C10 O14 single 1.454 0.020 1.454 0.020 -CM1 N11 C12 single 1.455 0.020 1.455 0.020 -CM1 C13 C12 single 1.524 0.020 1.524 0.020 -CM1 C12 C15 single 1.500 0.020 1.500 0.020 -CM1 H12 C12 single 1.089 0.010 0.989 0.005 -CM1 O14 C13 single 1.426 0.020 1.426 0.020 -CM1 H131 C13 single 1.089 0.010 0.989 0.005 -CM1 H132 C13 single 1.089 0.010 0.989 0.005 -CM1 O16 C15 double 1.220 0.020 1.220 0.020 -CM1 C15 N17 single 1.330 0.020 1.330 0.020 -CM1 N17 C18 single 1.450 0.020 1.450 0.020 -CM1 H17 N17 single 1.016 0.010 0.899 0.007 -CM1 C18 C19 single 1.500 0.020 1.500 0.020 -CM1 C18 C39 single 1.524 0.020 1.524 0.020 -CM1 H18 C18 single 1.089 0.010 0.989 0.005 -CM1 O20 C19 deloc 1.220 0.020 1.220 0.020 -CM1 C19 O21 deloc 1.454 0.020 1.454 0.020 -CM1 O21 C22 single 1.426 0.020 1.426 0.020 -CM1 C23 C22 single 1.524 0.020 1.524 0.020 -CM1 C22 C25 single 1.524 0.020 1.524 0.020 -CM1 H22 C22 single 1.089 0.010 0.989 0.005 -CM1 H231 C23 single 1.089 0.010 0.989 0.005 -CM1 H232 C23 single 1.089 0.010 0.989 0.005 -CM1 H233 C23 single 1.089 0.010 0.989 0.005 -CM1 C25 C27 single 1.524 0.020 1.524 0.020 -CM1 H251 C25 single 1.089 0.010 0.989 0.005 -CM1 H252 C25 single 1.089 0.010 0.989 0.005 -CM1 O28 C27 single 1.432 0.020 1.432 0.020 -CM1 C27 N29 single 1.450 0.020 1.450 0.020 -CM1 H27 C27 single 1.089 0.010 0.989 0.005 -CM1 H28 O28 single 0.970 0.012 0.839 0.014 -CM1 N29 C30 single 1.450 0.020 1.450 0.020 -CM1 H29 N29 single 1.036 0.016 0.914 0.007 -CM1 C30 C31 single 1.524 0.020 1.524 0.020 -CM1 C30 C37 single 1.500 0.020 1.500 0.020 -CM1 H30 C30 single 1.089 0.010 0.989 0.005 -CM1 C31 C32 single 1.524 0.020 1.524 0.020 -CM1 H311 C31 single 1.089 0.010 0.989 0.005 -CM1 H312 C31 single 1.089 0.010 0.989 0.005 -CM1 C32 C33 single 1.524 0.020 1.524 0.020 -CM1 H321 C32 single 1.089 0.010 0.989 0.005 -CM1 H322 C32 single 1.089 0.010 0.989 0.005 -CM1 C33 C34 single 1.524 0.020 1.524 0.020 -CM1 H331 C33 single 1.089 0.010 0.989 0.005 -CM1 H332 C33 single 1.089 0.010 0.989 0.005 -CM1 C34 N35 single 1.455 0.020 1.455 0.020 -CM1 H341 C34 single 1.089 0.010 0.989 0.005 -CM1 H342 C34 single 1.089 0.010 0.989 0.005 -CM1 N35 O36 single 1.255 0.020 1.255 0.020 -CM1 C37 N35 single 1.330 0.020 1.330 0.020 -CM1 O38 C37 double 1.220 0.020 1.220 0.020 -CM1 C39 C40 single 1.524 0.020 1.524 0.020 -CM1 H391 C39 single 1.089 0.010 0.989 0.005 -CM1 H392 C39 single 1.089 0.010 0.989 0.005 -CM1 C40 C41 single 1.524 0.020 1.524 0.020 -CM1 H401 C40 single 1.089 0.010 0.989 0.005 -CM1 H402 C40 single 1.089 0.010 0.989 0.005 -CM1 C41 C42 single 1.524 0.020 1.524 0.020 -CM1 H411 C41 single 1.089 0.010 0.989 0.005 -CM1 H412 C41 single 1.089 0.010 0.989 0.005 -CM1 C42 N43 single 1.469 0.020 1.469 0.020 -CM1 H421 C42 single 1.089 0.010 0.989 0.005 -CM1 H422 C42 single 1.089 0.010 0.989 0.005 -CM1 O44 N43 single 1.345 0.020 1.345 0.020 -CM1 N43 C45 single 1.469 0.020 1.469 0.020 -CM1 O46 C45 single 1.426 0.020 1.426 0.020 -CM1 C45 C47 single 1.510 0.020 1.510 0.020 -CM1 H45 C45 single 1.089 0.010 0.989 0.005 -CM1 C47 C48 double 1.330 0.020 1.330 0.020 -CM1 H47 C47 single 1.082 0.013 0.975 0.010 -CM1 C48 C49 single 1.510 0.020 1.510 0.020 -CM1 H48 C48 single 1.082 0.013 0.975 0.010 -CM1 C49 C50 single 1.524 0.020 1.524 0.020 -CM1 H491 C49 single 1.089 0.010 0.989 0.005 -CM1 H492 C49 single 1.089 0.010 0.989 0.005 -CM1 C50 C51 single 1.524 0.020 1.524 0.020 -CM1 H501 C50 single 1.089 0.010 0.989 0.005 -CM1 H502 C50 single 1.089 0.010 0.989 0.005 -CM1 C51 C52 single 1.524 0.020 1.524 0.020 -CM1 H511 C51 single 1.089 0.010 0.989 0.005 -CM1 H512 C51 single 1.089 0.010 0.989 0.005 -CM1 C52 C53 single 1.524 0.020 1.524 0.020 -CM1 H521 C52 single 1.089 0.010 0.989 0.005 -CM1 H522 C52 single 1.089 0.010 0.989 0.005 -CM1 C53 C54 single 1.524 0.020 1.524 0.020 -CM1 H531 C53 single 1.089 0.010 0.989 0.005 -CM1 H532 C53 single 1.089 0.010 0.989 0.005 -CM1 C54 C55 single 1.510 0.020 1.510 0.020 -CM1 H541 C54 single 1.089 0.010 0.989 0.005 -CM1 H542 C54 single 1.089 0.010 0.989 0.005 -CM1 O56 C55 deloc 1.250 0.020 1.250 0.020 -CM1 C55 O57 deloc 1.250 0.020 1.250 0.020 +CM1 FE O2 SING n 2.03 0.07 2.03 0.07 +CM1 FE O36 SING n 2.03 0.07 2.03 0.07 +CM1 FE O44 SING n 2.03 0.07 2.03 0.07 +CM1 FE O46 SING n 1.99 0.1 1.99 0.1 +CM1 O2 C3 SINGLE n 1.255 0.0200 1.255 0.0200 +CM1 C3 C4 DOUBLE y 1.424 0.0147 1.424 0.0147 +CM1 C3 C8 SINGLE y 1.403 0.0200 1.403 0.0200 +CM1 C4 C5 SINGLE y 1.382 0.0125 1.382 0.0125 +CM1 C5 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +CM1 C6 C7 SINGLE y 1.385 0.0102 1.385 0.0102 +CM1 C7 C8 DOUBLE y 1.402 0.0100 1.402 0.0100 +CM1 C8 C10 SINGLE n 1.462 0.0112 1.462 0.0112 +CM1 C10 N11 DOUBLE n 1.269 0.0101 1.269 0.0101 +CM1 C10 O14 SINGLE n 1.359 0.0123 1.359 0.0123 +CM1 N11 C12 SINGLE n 1.472 0.0103 1.472 0.0103 +CM1 C12 C13 SINGLE n 1.533 0.0127 1.533 0.0127 +CM1 C12 C15 SINGLE n 1.525 0.0130 1.525 0.0130 +CM1 C13 O14 SINGLE n 1.450 0.0167 1.450 0.0167 +CM1 C15 O16 DOUBLE n 1.230 0.0100 1.230 0.0100 +CM1 C15 N17 SINGLE n 1.339 0.0114 1.339 0.0114 +CM1 N17 C18 SINGLE n 1.451 0.0100 1.451 0.0100 +CM1 C18 C19 SINGLE n 1.519 0.0124 1.519 0.0124 +CM1 C18 C39 SINGLE n 1.537 0.0103 1.537 0.0103 +CM1 C19 O20 DOUBLE n 1.198 0.0100 1.198 0.0100 +CM1 C19 O21 SINGLE n 1.337 0.0119 1.337 0.0119 +CM1 O21 C22 SINGLE n 1.455 0.0121 1.455 0.0121 +CM1 C22 C23 SINGLE n 1.516 0.0100 1.516 0.0100 +CM1 C22 C25 SINGLE n 1.522 0.0154 1.522 0.0154 +CM1 C25 C27 SINGLE n 1.523 0.0114 1.523 0.0114 +CM1 C27 O28 SINGLE n 1.418 0.0135 1.418 0.0135 +CM1 C27 N29 SINGLE n 1.469 0.0150 1.469 0.0150 +CM1 N29 C30 SINGLE n 1.465 0.0100 1.465 0.0100 +CM1 C30 C31 SINGLE n 1.536 0.0131 1.536 0.0131 +CM1 C30 C37 SINGLE n 1.524 0.0141 1.524 0.0141 +CM1 C31 C32 SINGLE n 1.523 0.0189 1.523 0.0189 +CM1 C32 C33 SINGLE n 1.525 0.0102 1.525 0.0102 +CM1 C33 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +CM1 C34 N35 SINGLE n 1.455 0.0111 1.455 0.0111 +CM1 N35 O36 SINGLE n 1.298 0.0200 1.298 0.0200 +CM1 N35 C37 SINGLE n 1.336 0.0134 1.336 0.0134 +CM1 C37 O38 DOUBLE n 1.229 0.0152 1.229 0.0152 +CM1 C39 C40 SINGLE n 1.522 0.0200 1.522 0.0200 +CM1 C40 C41 SINGLE n 1.524 0.0122 1.524 0.0122 +CM1 C41 C42 SINGLE n 1.516 0.0194 1.516 0.0194 +CM1 C42 N43 SINGLE n 1.465 0.0150 1.465 0.0150 +CM1 N43 O44 SINGLE n 1.240 0.0200 1.240 0.0200 +CM1 N43 C45 SINGLE n 1.466 0.0148 1.466 0.0148 +CM1 C45 O46 SINGLE n 1.423 0.0194 1.423 0.0194 +CM1 C45 C47 SINGLE n 1.506 0.0200 1.506 0.0200 +CM1 C47 C48 DOUBLE n 1.324 0.0200 1.324 0.0200 +CM1 C48 C49 SINGLE n 1.501 0.0200 1.501 0.0200 +CM1 C49 C50 SINGLE n 1.532 0.0148 1.532 0.0148 +CM1 C50 C51 SINGLE n 1.521 0.0200 1.521 0.0200 +CM1 C51 C52 SINGLE n 1.523 0.0122 1.523 0.0122 +CM1 C52 C53 SINGLE n 1.525 0.0102 1.525 0.0102 +CM1 C53 C54 SINGLE n 1.517 0.0200 1.517 0.0200 +CM1 C54 C55 SINGLE n 1.518 0.0135 1.518 0.0135 +CM1 C55 O56 SINGLE n 1.249 0.0161 1.249 0.0161 +CM1 C55 O57 DOUBLE n 1.249 0.0161 1.249 0.0161 +CM1 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0175 +CM1 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +CM1 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0175 +CM1 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0155 +CM1 C12 H12 SINGLE n 1.092 0.0100 0.989 0.0127 +CM1 C13 H131 SINGLE n 1.092 0.0100 0.980 0.0119 +CM1 C13 H132 SINGLE n 1.092 0.0100 0.980 0.0119 +CM1 N17 H17 SINGLE n 1.013 0.0120 0.865 0.0200 +CM1 C18 H18 SINGLE n 1.092 0.0100 0.995 0.0153 +CM1 C22 H22 SINGLE n 1.092 0.0100 0.987 0.0200 +CM1 C23 H231 SINGLE n 1.092 0.0100 0.972 0.0148 +CM1 C23 H232 SINGLE n 1.092 0.0100 0.972 0.0148 +CM1 C23 H233 SINGLE n 1.092 0.0100 0.972 0.0148 +CM1 C25 H251 SINGLE n 1.092 0.0100 0.985 0.0129 +CM1 C25 H252 SINGLE n 1.092 0.0100 0.985 0.0129 +CM1 C27 H27 SINGLE n 1.092 0.0100 0.988 0.0198 +CM1 O28 H28 SINGLE n 0.972 0.0180 0.864 0.0200 +CM1 N29 H29 SINGLE n 1.018 0.0520 0.874 0.0200 +CM1 C30 H30 SINGLE n 1.092 0.0100 0.985 0.0200 +CM1 C31 H311 SINGLE n 1.092 0.0100 0.981 0.0141 +CM1 C31 H312 SINGLE n 1.092 0.0100 0.981 0.0141 +CM1 C32 H321 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C32 H322 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C33 H331 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C33 H332 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +CM1 C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +CM1 C39 H391 SINGLE n 1.092 0.0100 0.980 0.0200 +CM1 C39 H392 SINGLE n 1.092 0.0100 0.980 0.0200 +CM1 C40 H401 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C40 H402 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C41 H411 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C41 H412 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C42 H421 SINGLE n 1.092 0.0100 0.981 0.0171 +CM1 C42 H422 SINGLE n 1.092 0.0100 0.981 0.0171 +CM1 C45 H45 SINGLE n 1.092 0.0100 0.980 0.0161 +CM1 C47 H47 SINGLE n 1.085 0.0150 0.946 0.0190 +CM1 C48 H48 SINGLE n 1.085 0.0150 0.950 0.0200 +CM1 C49 H491 SINGLE n 1.092 0.0100 0.981 0.0200 +CM1 C49 H492 SINGLE n 1.092 0.0100 0.981 0.0200 +CM1 C50 H501 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C50 H502 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C51 H511 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C51 H512 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C52 H521 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C52 H522 SINGLE n 1.092 0.0100 0.982 0.0163 +CM1 C53 H531 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C53 H532 SINGLE n 1.092 0.0100 0.982 0.0161 +CM1 C54 H541 SINGLE n 1.092 0.0100 0.981 0.0172 +CM1 C54 H542 SINGLE n 1.092 0.0100 0.981 0.0172 loop_ _chem_comp_angle.comp_id @@ -367,209 +477,209 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CM1 O57 C55 O56 123.000 3.000 -CM1 O57 C55 C54 118.500 3.000 -CM1 O56 C55 C54 118.500 3.000 -CM1 C55 C54 H541 109.470 3.000 -CM1 C55 C54 H542 109.470 3.000 -CM1 C55 C54 C53 109.470 3.000 -CM1 H541 C54 H542 107.900 3.000 -CM1 H541 C54 C53 109.470 3.000 -CM1 H542 C54 C53 109.470 3.000 -CM1 C54 C53 H531 109.470 3.000 -CM1 C54 C53 H532 109.470 3.000 -CM1 C54 C53 C52 111.000 3.000 -CM1 H531 C53 H532 107.900 3.000 -CM1 H531 C53 C52 109.470 3.000 -CM1 H532 C53 C52 109.470 3.000 -CM1 C53 C52 H521 109.470 3.000 -CM1 C53 C52 H522 109.470 3.000 -CM1 C53 C52 C51 111.000 3.000 -CM1 H521 C52 H522 107.900 3.000 -CM1 H521 C52 C51 109.470 3.000 -CM1 H522 C52 C51 109.470 3.000 -CM1 C52 C51 H511 109.470 3.000 -CM1 C52 C51 H512 109.470 3.000 -CM1 C52 C51 C50 111.000 3.000 -CM1 H511 C51 H512 107.900 3.000 -CM1 H511 C51 C50 109.470 3.000 -CM1 H512 C51 C50 109.470 3.000 -CM1 C51 C50 H501 109.470 3.000 -CM1 C51 C50 H502 109.470 3.000 -CM1 C51 C50 C49 111.000 3.000 -CM1 H501 C50 H502 107.900 3.000 -CM1 H501 C50 C49 109.470 3.000 -CM1 H502 C50 C49 109.470 3.000 -CM1 C50 C49 H491 109.470 3.000 -CM1 C50 C49 H492 109.470 3.000 -CM1 C50 C49 C48 109.470 3.000 -CM1 H491 C49 H492 107.900 3.000 -CM1 H491 C49 C48 109.470 3.000 -CM1 H492 C49 C48 109.470 3.000 -CM1 C49 C48 H48 120.000 3.000 -CM1 C49 C48 C47 120.000 3.000 -CM1 H48 C48 C47 120.000 3.000 -CM1 C48 C47 H47 120.000 3.000 -CM1 C48 C47 C45 120.000 3.000 -CM1 H47 C47 C45 120.000 3.000 -CM1 C47 C45 H45 108.810 3.000 -CM1 C47 C45 O46 109.500 3.000 -CM1 C47 C45 N43 109.500 3.000 -CM1 H45 C45 O46 109.470 3.000 -CM1 H45 C45 N43 109.500 3.000 -CM1 O46 C45 N43 109.500 3.000 -CM1 C45 O46 FE 120.000 3.000 -CM1 O46 FE O36 90.000 3.000 -CM1 O46 FE O2 90.000 3.000 -CM1 O46 FE O44 90.000 3.000 -CM1 O2 FE O44 90.000 3.000 -CM1 O36 FE O2 90.000 3.000 -CM1 O36 FE O44 90.000 3.000 -CM1 FE O36 N35 120.000 3.000 -CM1 O36 N35 C34 120.000 3.000 -CM1 O36 N35 C37 120.000 3.000 -CM1 C34 N35 C37 127.000 3.000 -CM1 N35 C34 H341 109.470 3.000 -CM1 N35 C34 H342 109.470 3.000 -CM1 N35 C34 C33 105.000 3.000 -CM1 H341 C34 H342 107.900 3.000 -CM1 H341 C34 C33 109.470 3.000 -CM1 H342 C34 C33 109.470 3.000 -CM1 C34 C33 H331 109.470 3.000 -CM1 C34 C33 H332 109.470 3.000 -CM1 C34 C33 C32 111.000 3.000 -CM1 H331 C33 H332 107.900 3.000 -CM1 H331 C33 C32 109.470 3.000 -CM1 H332 C33 C32 109.470 3.000 -CM1 C33 C32 H321 109.470 3.000 -CM1 C33 C32 H322 109.470 3.000 -CM1 C33 C32 C31 111.000 3.000 -CM1 H321 C32 H322 107.900 3.000 -CM1 H321 C32 C31 109.470 3.000 -CM1 H322 C32 C31 109.470 3.000 -CM1 C32 C31 H312 109.470 3.000 -CM1 C32 C31 H311 109.470 3.000 -CM1 C32 C31 C30 111.000 3.000 -CM1 H312 C31 H311 107.900 3.000 -CM1 H312 C31 C30 109.470 3.000 -CM1 H311 C31 C30 109.470 3.000 -CM1 N35 C37 O38 123.000 3.000 -CM1 N35 C37 C30 116.500 3.000 -CM1 O38 C37 C30 120.500 3.000 -CM1 C37 C30 H30 108.810 3.000 -CM1 C37 C30 N29 111.600 3.000 -CM1 C37 C30 C31 109.470 3.000 -CM1 H30 C30 N29 108.550 3.000 -CM1 H30 C30 C31 108.340 3.000 -CM1 N29 C30 C31 110.000 3.000 -CM1 C30 N29 H29 118.500 3.000 -CM1 C30 N29 C27 120.000 3.000 -CM1 H29 N29 C27 118.500 3.000 -CM1 N29 C27 H27 108.550 3.000 -CM1 N29 C27 O28 109.470 3.000 -CM1 N29 C27 C25 110.000 3.000 -CM1 H27 C27 O28 109.470 3.000 -CM1 H27 C27 C25 108.340 3.000 -CM1 O28 C27 C25 109.470 3.000 -CM1 C27 O28 H28 109.470 3.000 -CM1 C27 C25 H251 109.470 3.000 -CM1 C27 C25 H252 109.470 3.000 -CM1 C27 C25 C22 111.000 3.000 -CM1 H251 C25 H252 107.900 3.000 -CM1 H251 C25 C22 109.470 3.000 -CM1 H252 C25 C22 109.470 3.000 -CM1 C25 C22 H22 108.340 3.000 -CM1 C25 C22 C23 111.000 3.000 -CM1 C25 C22 O21 109.470 3.000 -CM1 H22 C22 C23 108.340 3.000 -CM1 H22 C22 O21 109.470 3.000 -CM1 C23 C22 O21 109.470 3.000 -CM1 C22 C23 H233 109.470 3.000 -CM1 C22 C23 H232 109.470 3.000 -CM1 C22 C23 H231 109.470 3.000 -CM1 H233 C23 H232 109.470 3.000 -CM1 H233 C23 H231 109.470 3.000 -CM1 H232 C23 H231 109.470 3.000 -CM1 C22 O21 C19 111.800 3.000 -CM1 O21 C19 O20 119.000 3.000 -CM1 O21 C19 C18 120.000 3.000 -CM1 O20 C19 C18 120.500 3.000 -CM1 C45 N43 O44 109.500 3.000 -CM1 C45 N43 C42 109.470 3.000 -CM1 O44 N43 C42 109.500 3.000 -CM1 N43 O44 FE 120.000 3.000 -CM1 N43 C42 H421 109.470 3.000 -CM1 N43 C42 H422 109.470 3.000 -CM1 N43 C42 C41 109.470 3.000 -CM1 H421 C42 H422 107.900 3.000 -CM1 H421 C42 C41 109.470 3.000 -CM1 H422 C42 C41 109.470 3.000 -CM1 C42 C41 H411 109.470 3.000 -CM1 C42 C41 H412 109.470 3.000 -CM1 C42 C41 C40 111.000 3.000 -CM1 H411 C41 H412 107.900 3.000 -CM1 H411 C41 C40 109.470 3.000 -CM1 H412 C41 C40 109.470 3.000 -CM1 C41 C40 H401 109.470 3.000 -CM1 C41 C40 H402 109.470 3.000 -CM1 C41 C40 C39 111.000 3.000 -CM1 H401 C40 H402 107.900 3.000 -CM1 H401 C40 C39 109.470 3.000 -CM1 H402 C40 C39 109.470 3.000 -CM1 C40 C39 H391 109.470 3.000 -CM1 C40 C39 H392 109.470 3.000 -CM1 C40 C39 C18 111.000 3.000 -CM1 H391 C39 H392 107.900 3.000 -CM1 H391 C39 C18 109.470 3.000 -CM1 H392 C39 C18 109.470 3.000 -CM1 C39 C18 H18 108.340 3.000 -CM1 C39 C18 N17 110.000 3.000 -CM1 C39 C18 C19 109.470 3.000 -CM1 H18 C18 N17 108.550 3.000 -CM1 H18 C18 C19 108.810 3.000 -CM1 N17 C18 C19 111.600 3.000 -CM1 C18 N17 H17 118.500 3.000 -CM1 C18 N17 C15 121.500 3.000 -CM1 H17 N17 C15 120.000 3.000 -CM1 N17 C15 O16 123.000 3.000 -CM1 N17 C15 C12 116.500 3.000 -CM1 O16 C15 C12 120.500 3.000 -CM1 C15 C12 H12 108.810 3.000 -CM1 C15 C12 N11 111.600 3.000 -CM1 C15 C12 C13 109.470 3.000 -CM1 H12 C12 N11 109.470 3.000 -CM1 H12 C12 C13 108.340 3.000 -CM1 N11 C12 C13 105.000 3.000 -CM1 C12 N11 C10 121.000 3.000 -CM1 C12 C13 H131 109.470 3.000 -CM1 C12 C13 H132 109.470 3.000 -CM1 C12 C13 O14 109.470 3.000 -CM1 H131 C13 H132 107.900 3.000 -CM1 H131 C13 O14 109.470 3.000 -CM1 H132 C13 O14 109.470 3.000 -CM1 C13 O14 C10 120.000 3.000 -CM1 O14 C10 C8 120.000 3.000 -CM1 O14 C10 N11 120.000 3.000 -CM1 C8 C10 N11 120.000 3.000 -CM1 C10 C8 C3 120.000 3.000 -CM1 C10 C8 C7 120.000 3.000 -CM1 C3 C8 C7 120.000 3.000 -CM1 C8 C3 O2 120.000 3.000 -CM1 C8 C3 C4 120.000 3.000 -CM1 O2 C3 C4 120.000 3.000 -CM1 C3 O2 FE 120.000 3.000 -CM1 C8 C7 H7 120.000 3.000 -CM1 C8 C7 C6 120.000 3.000 -CM1 H7 C7 C6 120.000 3.000 -CM1 C7 C6 H6 120.000 3.000 -CM1 C7 C6 C5 120.000 3.000 -CM1 H6 C6 C5 120.000 3.000 -CM1 C6 C5 H5 120.000 3.000 -CM1 C6 C5 C4 120.000 3.000 -CM1 H5 C5 C4 120.000 3.000 -CM1 C5 C4 H4 120.000 3.000 -CM1 C5 C4 C3 120.000 3.000 -CM1 H4 C4 C3 120.000 3.000 +CM1 FE O2 C3 109.47 5.0 +CM1 FE O36 N35 109.47 5.0 +CM1 FE O44 N43 109.47 5.0 +CM1 FE O46 C45 109.47 5.0 +CM1 O2 C3 C4 119.331 2.94 +CM1 O2 C3 C8 120.752 3.00 +CM1 C4 C3 C8 119.918 1.50 +CM1 C3 C4 C5 120.472 1.50 +CM1 C3 C4 H4 119.349 1.50 +CM1 C5 C4 H4 120.179 1.50 +CM1 C4 C5 C6 120.219 1.50 +CM1 C4 C5 H5 119.696 1.50 +CM1 C6 C5 H5 120.086 1.50 +CM1 C5 C6 C7 119.831 1.50 +CM1 C5 C6 H6 120.171 1.50 +CM1 C7 C6 H6 119.998 1.50 +CM1 C6 C7 C8 120.529 1.50 +CM1 C6 C7 H7 119.874 1.50 +CM1 C8 C7 H7 119.597 1.50 +CM1 C3 C8 C7 119.032 2.74 +CM1 C3 C8 C10 120.680 2.10 +CM1 C7 C8 C10 120.288 1.95 +CM1 C8 C10 N11 126.297 1.50 +CM1 C8 C10 O14 115.978 3.00 +CM1 N11 C10 O14 117.725 1.50 +CM1 C10 N11 C12 108.128 3.00 +CM1 N11 C12 C13 104.755 3.00 +CM1 N11 C12 C15 108.305 3.00 +CM1 N11 C12 H12 108.889 3.00 +CM1 C13 C12 C15 113.864 3.00 +CM1 C13 C12 H12 108.931 3.00 +CM1 C15 C12 H12 109.553 1.50 +CM1 C12 C13 O14 104.213 2.73 +CM1 C12 C13 H131 111.249 3.00 +CM1 C12 C13 H132 111.249 3.00 +CM1 O14 C13 H131 110.655 3.00 +CM1 O14 C13 H132 110.655 3.00 +CM1 H131 C13 H132 109.080 1.50 +CM1 C10 O14 C13 105.310 1.50 +CM1 C12 C15 O16 121.093 1.50 +CM1 C12 C15 N17 115.526 1.50 +CM1 O16 C15 N17 123.381 1.50 +CM1 C15 N17 C18 121.857 2.79 +CM1 C15 N17 H17 119.247 3.00 +CM1 C18 N17 H17 118.895 3.00 +CM1 N17 C18 C19 109.638 1.50 +CM1 N17 C18 C39 110.629 2.29 +CM1 N17 C18 H18 109.044 1.50 +CM1 C19 C18 C39 110.354 3.00 +CM1 C19 C18 H18 108.041 1.69 +CM1 C39 C18 H18 108.116 2.79 +CM1 C18 C19 O20 124.521 1.80 +CM1 C18 C19 O21 110.945 2.35 +CM1 O20 C19 O21 124.534 1.50 +CM1 C19 O21 C22 117.924 1.97 +CM1 O21 C22 C23 107.717 3.00 +CM1 O21 C22 C25 107.219 3.00 +CM1 O21 C22 H22 109.531 1.50 +CM1 C23 C22 C25 113.391 3.00 +CM1 C23 C22 H22 109.490 1.50 +CM1 C25 C22 H22 108.640 2.13 +CM1 C22 C23 H231 109.452 1.50 +CM1 C22 C23 H232 109.452 1.50 +CM1 C22 C23 H233 109.452 1.50 +CM1 H231 C23 H232 109.425 1.50 +CM1 H231 C23 H233 109.425 1.50 +CM1 H232 C23 H233 109.425 1.50 +CM1 C22 C25 C27 114.351 3.00 +CM1 C22 C25 H251 108.489 1.50 +CM1 C22 C25 H252 108.489 1.50 +CM1 C27 C25 H251 108.552 1.50 +CM1 C27 C25 H252 108.552 1.50 +CM1 H251 C25 H252 107.693 2.03 +CM1 C25 C27 O28 108.842 3.00 +CM1 C25 C27 N29 111.845 3.00 +CM1 C25 C27 H27 108.681 1.50 +CM1 O28 C27 N29 113.416 2.65 +CM1 O28 C27 H27 109.229 3.00 +CM1 N29 C27 H27 106.941 1.50 +CM1 C27 O28 H28 110.661 1.50 +CM1 C27 N29 C30 112.451 3.00 +CM1 C27 N29 H29 120.602 1.50 +CM1 C30 N29 H29 107.482 3.00 +CM1 N29 C30 C31 110.767 3.00 +CM1 N29 C30 C37 112.174 2.34 +CM1 N29 C30 H30 108.850 1.50 +CM1 C31 C30 C37 110.355 2.79 +CM1 C31 C30 H30 108.286 1.50 +CM1 C37 C30 H30 108.054 1.98 +CM1 C30 C31 C32 114.171 2.05 +CM1 C30 C31 H311 108.732 1.50 +CM1 C30 C31 H312 108.732 1.50 +CM1 C32 C31 H311 108.413 1.50 +CM1 C32 C31 H312 108.413 1.50 +CM1 H311 C31 H312 107.655 1.50 +CM1 C31 C32 C33 113.403 3.00 +CM1 C31 C32 H321 108.381 1.50 +CM1 C31 C32 H322 108.381 1.50 +CM1 C33 C32 H321 108.819 1.50 +CM1 C33 C32 H322 108.819 1.50 +CM1 H321 C32 H322 107.566 1.82 +CM1 C32 C33 C34 113.694 1.50 +CM1 C32 C33 H331 108.993 1.92 +CM1 C32 C33 H332 108.993 1.92 +CM1 C34 C33 H331 108.518 1.50 +CM1 C34 C33 H332 108.518 1.50 +CM1 H331 C33 H332 107.958 2.23 +CM1 C33 C34 N35 112.266 2.83 +CM1 C33 C34 H341 109.148 1.50 +CM1 C33 C34 H342 109.148 1.50 +CM1 N35 C34 H341 109.678 1.50 +CM1 N35 C34 H342 109.678 1.50 +CM1 H341 C34 H342 108.421 1.50 +CM1 C34 N35 O36 114.858 2.93 +CM1 C34 N35 C37 122.479 3.00 +CM1 O36 N35 C37 122.663 1.50 +CM1 C30 C37 N35 116.416 2.26 +CM1 C30 C37 O38 120.599 1.91 +CM1 N35 C37 O38 122.984 1.73 +CM1 C18 C39 C40 113.626 1.50 +CM1 C18 C39 H391 108.657 1.50 +CM1 C18 C39 H392 108.657 1.50 +CM1 C40 C39 H391 108.413 1.50 +CM1 C40 C39 H392 108.413 1.50 +CM1 H391 C39 H392 107.655 1.50 +CM1 C39 C40 C41 113.403 3.00 +CM1 C39 C40 H401 108.381 1.50 +CM1 C39 C40 H402 108.381 1.50 +CM1 C41 C40 H401 108.819 1.50 +CM1 C41 C40 H402 108.819 1.50 +CM1 H401 C40 H402 107.566 1.82 +CM1 C40 C41 C42 113.694 1.50 +CM1 C40 C41 H411 108.993 1.92 +CM1 C40 C41 H412 108.993 1.92 +CM1 C42 C41 H411 108.518 1.50 +CM1 C42 C41 H412 108.518 1.50 +CM1 H411 C41 H412 107.958 2.23 +CM1 C41 C42 N43 111.397 3.00 +CM1 C41 C42 H421 109.148 1.50 +CM1 C41 C42 H422 109.148 1.50 +CM1 N43 C42 H421 109.302 1.50 +CM1 N43 C42 H422 109.302 1.50 +CM1 H421 C42 H422 108.421 1.50 +CM1 C42 N43 O44 118.750 3.00 +CM1 C42 N43 C45 112.626 3.00 +CM1 O44 N43 C45 118.750 3.00 +CM1 N43 C45 O46 109.808 3.00 +CM1 N43 C45 C47 111.101 3.00 +CM1 N43 C45 H45 109.064 1.50 +CM1 O46 C45 C47 109.609 3.00 +CM1 O46 C45 H45 107.198 1.59 +CM1 C47 C45 H45 108.995 1.50 +CM1 C45 C47 C48 125.536 3.00 +CM1 C45 C47 H47 117.012 3.00 +CM1 C48 C47 H47 117.452 3.00 +CM1 C47 C48 C49 125.671 3.00 +CM1 C47 C48 H48 117.424 3.00 +CM1 C49 C48 H48 116.905 3.00 +CM1 C48 C49 C50 114.050 3.00 +CM1 C48 C49 H491 108.809 1.50 +CM1 C48 C49 H492 108.809 1.50 +CM1 C50 C49 H491 108.792 1.50 +CM1 C50 C49 H492 108.792 1.50 +CM1 H491 C49 H492 107.682 2.95 +CM1 C49 C50 C51 114.630 3.00 +CM1 C49 C50 H501 108.616 1.50 +CM1 C49 C50 H502 108.616 1.50 +CM1 C51 C50 H501 108.648 1.50 +CM1 C51 C50 H502 108.648 1.50 +CM1 H501 C50 H502 107.566 1.82 +CM1 C50 C51 C52 114.444 3.00 +CM1 C50 C51 H511 108.648 1.50 +CM1 C50 C51 H512 108.648 1.50 +CM1 C52 C51 H511 108.648 1.50 +CM1 C52 C51 H512 108.648 1.50 +CM1 H511 C51 H512 107.566 1.82 +CM1 C51 C52 C53 114.444 3.00 +CM1 C51 C52 H521 108.648 1.50 +CM1 C51 C52 H522 108.648 1.50 +CM1 C53 C52 H521 108.648 1.50 +CM1 C53 C52 H522 108.648 1.50 +CM1 H521 C52 H522 107.566 1.82 +CM1 C52 C53 C54 112.409 2.83 +CM1 C52 C53 H531 108.648 1.50 +CM1 C52 C53 H532 108.648 1.50 +CM1 C54 C53 H531 109.158 1.50 +CM1 C54 C53 H532 109.158 1.50 +CM1 H531 C53 H532 107.566 1.82 +CM1 C53 C54 C55 114.806 3.00 +CM1 C53 C54 H541 108.817 1.50 +CM1 C53 C54 H542 108.817 1.50 +CM1 C55 C54 H541 108.472 1.50 +CM1 C55 C54 H542 108.472 1.50 +CM1 H541 C54 H542 107.541 1.92 +CM1 C54 C55 O56 118.251 3.00 +CM1 C54 C55 O57 118.251 3.00 +CM1 O56 C55 O57 123.498 1.82 +CM1 O36 FE O2 90.0 5.746 +CM1 O36 FE O44 168.663 7.281 +CM1 O36 FE O46 92.15 7.959 +CM1 O2 FE O44 90.0 5.746 +CM1 O2 FE O46 92.15 7.959 +CM1 O44 FE O46 92.15 7.959 loop_ _chem_comp_tor.comp_id @@ -581,60 +691,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CM1 var_1 O57 C55 C54 C53 -0.044 20.000 3 -CM1 var_2 C55 C54 C53 C52 -179.987 20.000 3 -CM1 var_3 C54 C53 C52 C51 179.962 20.000 3 -CM1 var_4 C53 C52 C51 C50 -179.992 20.000 3 -CM1 var_5 C52 C51 C50 C49 -179.961 20.000 3 -CM1 var_6 C51 C50 C49 C48 -179.977 20.000 3 -CM1 var_7 C50 C49 C48 C47 126.841 20.000 1 -CM1 CONST_1 C49 C48 C47 C45 6.460 0.000 0 -CM1 var_8 C48 C47 C45 N43 134.861 20.000 1 -CM1 var_9 C47 C45 O46 FE -75.801 20.000 1 -CM1 var_10 C45 O46 FE O36 91.273 20.000 1 -CM1 var_11 O46 FE O2 C3 -26.962 20.000 1 -CM1 var_12 O46 FE O44 N43 -24.249 20.000 1 -CM1 var_13 O46 FE O36 N35 -130.858 20.000 1 -CM1 var_14 FE O36 N35 C37 -89.399 20.000 1 -CM1 var_15 O36 N35 C34 C33 107.985 20.000 1 -CM1 var_16 N35 C34 C33 C32 82.255 20.000 3 -CM1 var_17 C34 C33 C32 C31 -62.717 20.000 3 -CM1 var_18 C33 C32 C31 C30 62.488 20.000 3 -CM1 CONST_2 O36 N35 C37 C30 180.000 0.000 0 -CM1 var_19 N35 C37 C30 N29 -48.861 20.000 3 -CM1 var_20 C37 C30 C31 C32 -81.086 20.000 3 -CM1 var_21 C37 C30 N29 C27 -74.640 20.000 3 -CM1 var_22 C30 N29 C27 C25 -74.698 20.000 3 -CM1 var_23 N29 C27 O28 H28 53.699 20.000 1 -CM1 var_24 N29 C27 C25 C22 -159.492 20.000 3 -CM1 var_25 C27 C25 C22 O21 -31.941 20.000 3 -CM1 var_26 C25 C22 C23 H231 58.685 20.000 3 -CM1 var_27 C25 C22 O21 C19 -163.362 20.000 1 -CM1 var_28 C22 O21 C19 O20 -6.354 20.000 1 -CM1 var_29 C47 C45 N43 C42 -61.589 20.000 1 -CM1 var_30 C45 N43 O44 FE 51.192 20.000 1 -CM1 var_31 C45 N43 C42 C41 -91.169 20.000 1 -CM1 var_32 N43 C42 C41 C40 -74.578 20.000 3 -CM1 var_33 C42 C41 C40 C39 140.032 20.000 3 -CM1 var_34 C41 C40 C39 C18 -157.368 20.000 3 -CM1 var_35 C40 C39 C18 N17 99.417 20.000 3 -CM1 var_36 C39 C18 C19 O21 60.921 20.000 3 -CM1 var_37 C39 C18 N17 C15 -55.687 20.000 3 -CM1 CONST_3 C18 N17 C15 C12 180.000 0.000 0 -CM1 var_38 N17 C15 C12 C13 -52.228 20.000 3 -CM1 var_39 C15 C12 N11 C10 132.113 20.000 3 -CM1 var_40 C15 C12 C13 O14 -142.789 20.000 3 -CM1 var_41 C12 C13 O14 C10 29.881 20.000 1 -CM1 var_42 C13 O14 C10 C8 155.923 20.000 1 -CM1 CONST_4 O14 C10 N11 C12 0.000 0.000 0 -CM1 var_43 O14 C10 C8 C7 -8.383 20.000 1 -CM1 CONST_5 C10 C8 C3 O2 0.000 0.000 0 -CM1 CONST_6 C8 C3 C4 C5 0.000 0.000 0 -CM1 var_44 C8 C3 O2 FE 97.681 20.000 1 -CM1 CONST_7 C10 C8 C7 C6 180.000 0.000 0 -CM1 CONST_8 C8 C7 C6 C5 0.000 0.000 0 -CM1 CONST_9 C7 C6 C5 C4 0.000 0.000 0 -CM1 CONST_10 C6 C5 C4 C3 0.000 0.000 0 +CM1 sp2_sp3_1 C12 C13 O14 C10 -60.000 20.0 3 +CM1 sp2_sp2_1 O16 C15 N17 C18 0.000 5.0 2 +CM1 sp2_sp3_2 C15 N17 C18 C19 0.000 20.0 6 +CM1 sp2_sp3_3 O20 C19 C18 N17 0.000 20.0 6 +CM1 sp3_sp3_1 N17 C18 C39 C40 180.000 10.0 3 +CM1 sp2_sp2_2 C18 C19 O21 C22 180.000 5.0 2 +CM1 sp2_sp3_4 C23 C22 O21 C19 180.000 20.0 3 +CM1 sp3_sp3_2 O21 C22 C23 H231 180.000 10.0 3 +CM1 sp3_sp3_3 O21 C22 C25 C27 180.000 10.0 3 +CM1 const_0 O2 C3 C4 C5 180.000 0.0 1 +CM1 const_1 O2 C3 C8 C7 180.000 0.0 1 +CM1 sp3_sp3_4 C22 C25 C27 O28 180.000 10.0 3 +CM1 sp3_sp3_5 C25 C27 O28 H28 180.000 10.0 3 +CM1 sp3_sp3_6 C25 C27 N29 C30 -60.000 10.0 3 +CM1 sp3_sp3_7 C31 C30 N29 C27 180.000 10.0 3 +CM1 sp3_sp3_8 N29 C30 C31 C32 180.000 10.0 3 +CM1 sp2_sp3_5 N35 C37 C30 N29 0.000 20.0 6 +CM1 sp3_sp3_9 C30 C31 C32 C33 180.000 10.0 3 +CM1 sp3_sp3_10 C31 C32 C33 C34 180.000 10.0 3 +CM1 sp3_sp3_11 C32 C33 C34 N35 180.000 10.0 3 +CM1 sp2_sp3_6 O36 N35 C34 C33 120.000 20.0 6 +CM1 const_2 C3 C4 C5 C6 0.000 0.0 1 +CM1 sp2_sp2_3 C30 C37 N35 C34 180.000 5.0 2 +CM1 sp3_sp3_12 C18 C39 C40 C41 180.000 10.0 3 +CM1 sp3_sp3_13 C39 C40 C41 C42 180.000 10.0 3 +CM1 sp3_sp3_14 C40 C41 C42 N43 180.000 10.0 3 +CM1 sp3_sp3_15 C41 C42 N43 O44 -60.000 10.0 3 +CM1 sp3_sp3_16 O46 C45 N43 C42 -60.000 10.0 3 +CM1 const_3 C4 C5 C6 C7 0.000 0.0 1 +CM1 sp2_sp3_7 C48 C47 C45 N43 0.000 20.0 6 +CM1 sp2_sp2_4 C45 C47 C48 C49 180.000 5.0 2 +CM1 sp2_sp3_8 C47 C48 C49 C50 120.000 20.0 6 +CM1 sp3_sp3_17 C48 C49 C50 C51 180.000 10.0 3 +CM1 sp3_sp3_18 C49 C50 C51 C52 180.000 10.0 3 +CM1 sp3_sp3_19 C50 C51 C52 C53 180.000 10.0 3 +CM1 sp3_sp3_20 C51 C52 C53 C54 180.000 10.0 3 +CM1 sp3_sp3_21 C52 C53 C54 C55 180.000 10.0 3 +CM1 sp2_sp3_9 O56 C55 C54 C53 120.000 20.0 6 +CM1 const_4 C5 C6 C7 C8 0.000 0.0 1 +CM1 const_5 C6 C7 C8 C3 0.000 0.0 1 +CM1 sp2_sp2_5 N11 C10 C8 C3 180.000 5.0 2 +CM1 sp2_sp2_6 C8 C10 O14 C13 180.000 5.0 1 +CM1 sp2_sp2_7 C8 C10 N11 C12 180.000 5.0 1 +CM1 sp2_sp3_10 C10 N11 C12 C15 120.000 20.0 6 +CM1 sp3_sp3_22 C15 C12 C13 O14 -60.000 10.0 3 +CM1 sp2_sp3_11 O16 C15 C12 N11 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -644,70 +746,93 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CM1 chir_01 C12 N11 C13 C15 negativ -CM1 chir_02 C18 N17 C19 C39 positiv -CM1 chir_03 C22 O21 C23 C25 negativ -CM1 chir_04 C27 C25 O28 N29 positiv -CM1 chir_05 C30 N29 C31 C37 negativ -CM1 chir_06 N43 C42 O44 C45 negativ -CM1 chir_07 C45 N43 O46 C47 negativ +CM1 chir_1 C12 N11 C15 C13 positive +CM1 chir_2 C18 N17 C19 C39 positive +CM1 chir_3 C22 O21 C25 C23 positive +CM1 chir_4 C27 O28 N29 C25 negative +CM1 chir_5 C30 N29 C37 C31 positive +CM1 chir_6 C45 O46 N43 C47 positive +CM1 chir_7 N43 O44 C45 C42 both +CM1 chir_8 N29 C27 C30 H29 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CM1 plan-1 C3 0.020 -CM1 plan-1 O2 0.020 -CM1 plan-1 C4 0.020 -CM1 plan-1 C8 0.020 -CM1 plan-1 C5 0.020 -CM1 plan-1 C6 0.020 -CM1 plan-1 C7 0.020 -CM1 plan-1 H4 0.020 -CM1 plan-1 H5 0.020 -CM1 plan-1 H6 0.020 -CM1 plan-1 H7 0.020 -CM1 plan-1 C10 0.020 -CM1 plan-2 C10 0.020 -CM1 plan-2 C8 0.020 -CM1 plan-2 N11 0.020 -CM1 plan-2 O14 0.020 -CM1 plan-3 N11 0.020 -CM1 plan-3 C10 0.020 -CM1 plan-3 C12 0.020 -CM1 plan-4 C15 0.020 -CM1 plan-4 C12 0.020 -CM1 plan-4 O16 0.020 -CM1 plan-4 N17 0.020 -CM1 plan-4 H17 0.020 -CM1 plan-5 N17 0.020 -CM1 plan-5 C15 0.020 -CM1 plan-5 C18 0.020 -CM1 plan-5 H17 0.020 -CM1 plan-6 C19 0.020 -CM1 plan-6 C18 0.020 -CM1 plan-6 O20 0.020 -CM1 plan-6 O21 0.020 -CM1 plan-7 N29 0.020 -CM1 plan-7 C27 0.020 -CM1 plan-7 C30 0.020 -CM1 plan-7 H29 0.020 -CM1 plan-8 N35 0.020 -CM1 plan-8 C34 0.020 -CM1 plan-8 O36 0.020 -CM1 plan-8 C37 0.020 -CM1 plan-9 C37 0.020 -CM1 plan-9 C30 0.020 -CM1 plan-9 N35 0.020 -CM1 plan-9 O38 0.020 -CM1 plan-10 C47 0.020 -CM1 plan-10 C45 0.020 -CM1 plan-10 C48 0.020 -CM1 plan-10 H47 0.020 -CM1 plan-10 C49 0.020 -CM1 plan-10 H48 0.020 -CM1 plan-11 C55 0.020 -CM1 plan-11 C54 0.020 -CM1 plan-11 O56 0.020 -CM1 plan-11 O57 0.020 +CM1 plan-1 C10 0.020 +CM1 plan-1 C3 0.020 +CM1 plan-1 C4 0.020 +CM1 plan-1 C5 0.020 +CM1 plan-1 C6 0.020 +CM1 plan-1 C7 0.020 +CM1 plan-1 C8 0.020 +CM1 plan-1 H4 0.020 +CM1 plan-1 H5 0.020 +CM1 plan-1 H6 0.020 +CM1 plan-1 H7 0.020 +CM1 plan-1 O2 0.020 +CM1 plan-2 C10 0.020 +CM1 plan-2 C8 0.020 +CM1 plan-2 N11 0.020 +CM1 plan-2 O14 0.020 +CM1 plan-3 C12 0.020 +CM1 plan-3 C15 0.020 +CM1 plan-3 N17 0.020 +CM1 plan-3 O16 0.020 +CM1 plan-4 C15 0.020 +CM1 plan-4 C18 0.020 +CM1 plan-4 H17 0.020 +CM1 plan-4 N17 0.020 +CM1 plan-5 C18 0.020 +CM1 plan-5 C19 0.020 +CM1 plan-5 O20 0.020 +CM1 plan-5 O21 0.020 +CM1 plan-6 C34 0.020 +CM1 plan-6 C37 0.020 +CM1 plan-6 N35 0.020 +CM1 plan-6 O36 0.020 +CM1 plan-7 C30 0.020 +CM1 plan-7 C37 0.020 +CM1 plan-7 N35 0.020 +CM1 plan-7 O38 0.020 +CM1 plan-8 C45 0.020 +CM1 plan-8 C47 0.020 +CM1 plan-8 C48 0.020 +CM1 plan-8 H47 0.020 +CM1 plan-9 C47 0.020 +CM1 plan-9 C48 0.020 +CM1 plan-9 C49 0.020 +CM1 plan-9 H48 0.020 +CM1 plan-10 C54 0.020 +CM1 plan-10 C55 0.020 +CM1 plan-10 O56 0.020 +CM1 plan-10 O57 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CM1 ring-1 C10 NO +CM1 ring-1 N11 NO +CM1 ring-1 C12 NO +CM1 ring-1 C13 NO +CM1 ring-1 O14 NO +CM1 ring-2 C3 YES +CM1 ring-2 C4 YES +CM1 ring-2 C5 YES +CM1 ring-2 C6 YES +CM1 ring-2 C7 YES +CM1 ring-2 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CM1 acedrg 300 'dictionary generator' +CM1 'acedrg_database' 12 'data source' +CM1 rdkit 2019.09.1 'Chemoinformatics tool' +CM1 servalcat 0.4.88 'optimization tool' +CM1 metalCoord 0.1.47 'metal coordination analysis' diff --git a/c/CM2.cif b/c/CM2.cif index e4393729b5..d896b8165e 100644 --- a/c/CM2.cif +++ b/c/CM2.cif @@ -7,119 +7,120 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CM2 CM2 'CARBOXYMYCOBACTIN T ' NON-POLYMER 101 53 . +CM2 CM2 "CARBOXYMYCOBACTIN T" NON-POLYMER 100 52 . data_comp_CM2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CM2 O57 O OC -0.500 0.000 0.000 0.000 -CM2 C55 C C 0.000 -1.210 0.308 -0.083 -CM2 O56 O OC -0.500 -1.623 1.363 0.447 -CM2 C54 C CH2 0.000 -2.168 -0.592 -0.820 -CM2 H541 H H 0.000 -2.177 -1.577 -0.348 -CM2 H542 H H 0.000 -1.848 -0.690 -1.859 -CM2 C53 C CH2 0.000 -3.573 0.012 -0.772 -CM2 H531 H H 0.000 -3.561 0.997 -1.243 -CM2 H532 H H 0.000 -3.890 0.111 0.268 -CM2 C52 C CH2 0.000 -4.546 -0.902 -1.519 -CM2 H521 H H 0.000 -4.555 -1.886 -1.048 -CM2 H522 H H 0.000 -4.226 -1.000 -2.559 -CM2 C51 C CH2 0.000 -5.951 -0.299 -1.472 -CM2 H511 H H 0.000 -5.940 0.686 -1.943 -CM2 H512 H H 0.000 -6.269 -0.200 -0.431 -CM2 C50 C CH2 0.000 -6.925 -1.212 -2.219 -CM2 H501 H H 0.000 -6.934 -2.197 -1.748 -CM2 H502 H H 0.000 -6.605 -1.311 -3.259 -CM2 C49 C CH2 0.000 -8.330 -0.609 -2.171 -CM2 H491 H H 0.000 -8.318 0.377 -2.642 -CM2 H492 H H 0.000 -8.648 -0.510 -1.132 -CM2 C48 C C1 0.000 -9.288 -1.509 -2.909 -CM2 H48 H H 0.000 -9.066 -1.823 -3.915 -CM2 C47 C C1 0.000 -10.391 -1.908 -2.326 -CM2 H47 H H 0.000 -11.003 -2.662 -2.792 -CM2 C45 C CH1 0.000 -10.802 -1.315 -1.006 -CM2 H45 H H 0.000 -10.092 -0.513 -0.758 -CM2 O46 O O2 0.000 -10.685 -2.340 -0.002 -CM2 FE FE FE 0.000 -12.062 -1.883 1.093 -CM2 O36 O O2 0.000 -12.870 -3.441 0.737 -CM2 N35 N N 0.000 -14.168 -3.122 0.250 -CM2 C34 C CH2 0.000 -14.441 -3.315 -1.191 -CM2 H341 H H 0.000 -13.509 -3.501 -1.729 -CM2 H342 H H 0.000 -14.929 -2.431 -1.605 -CM2 C33 C CH2 0.000 -15.366 -4.527 -1.336 -CM2 H331 H H 0.000 -15.050 -5.285 -0.617 -CM2 H332 H H 0.000 -15.257 -4.920 -2.349 -CM2 C32 C CH2 0.000 -16.809 -4.165 -1.088 -CM2 H321 H H 0.000 -17.368 -5.076 -1.313 -CM2 H322 H H 0.000 -17.039 -3.403 -1.835 -CM2 C31 C CH2 0.000 -17.197 -3.661 0.283 -CM2 H312 H H 0.000 -16.912 -4.416 1.019 -CM2 H311 H H 0.000 -18.280 -3.524 0.304 -CM2 C37 C C 0.000 -15.088 -2.660 1.083 -CM2 O38 O O 0.000 -14.803 -2.489 2.256 -CM2 C30 C CH1 0.000 -16.502 -2.329 0.617 -CM2 H30 H H 0.000 -17.041 -1.855 1.449 -CM2 N29 N NH1 0.000 -16.522 -1.423 -0.518 -CM2 H29 H H 0.000 -16.427 -1.791 -1.454 -CM2 C27 C C 0.000 -16.667 -0.090 -0.334 -CM2 O28 O O 0.000 -16.699 0.361 0.788 -CM2 C25 C CH2 0.000 -16.787 0.818 -1.529 -CM2 H251 H H 0.000 -17.665 0.526 -2.108 -CM2 H252 H H 0.000 -15.893 0.711 -2.146 -CM2 C22 C CH2 0.000 -16.929 2.273 -1.082 -CM2 H221 H H 0.000 -17.087 2.289 -0.001 -CM2 H222 H H 0.000 -17.799 2.705 -1.582 -CM2 O21 O O2 -0.500 -15.706 3.074 -1.422 -CM2 C19 C C 0.000 -15.133 3.848 -0.623 -CM2 O20 O O -0.500 -15.591 4.018 0.528 -CM2 N43 N NT 0.000 -12.121 -0.710 -1.194 -CM2 O44 O O2 0.000 -13.128 -1.113 -0.167 -CM2 C42 C CH2 0.000 -11.934 0.738 -0.947 -CM2 H421 H H 0.000 -10.905 1.016 -1.187 -CM2 H422 H H 0.000 -12.131 0.954 0.105 -CM2 C41 C CH2 0.000 -12.899 1.541 -1.824 -CM2 H411 H H 0.000 -13.854 1.663 -1.308 -CM2 H412 H H 0.000 -13.061 1.019 -2.769 -CM2 C40 C CH2 0.000 -12.285 2.916 -2.097 -CM2 H401 H H 0.000 -11.632 2.840 -2.970 -CM2 H402 H H 0.000 -11.695 3.214 -1.228 -CM2 C39 C CH2 0.000 -13.366 3.955 -2.360 -CM2 H391 H H 0.000 -14.184 3.464 -2.890 -CM2 H392 H H 0.000 -12.938 4.734 -2.995 -CM2 C18 C CH1 0.000 -13.893 4.579 -1.073 -CM2 H18 H H 0.000 -14.177 5.618 -1.295 -CM2 N17 N NH1 0.000 -12.876 4.607 -0.024 -CM2 H17 H H 0.000 -12.288 5.423 0.070 -CM2 C15 C C 0.000 -12.703 3.575 0.816 -CM2 O16 O O 0.000 -13.438 2.611 0.743 -CM2 C12 C CH1 0.000 -11.625 3.560 1.863 -CM2 H12 H H 0.000 -11.976 4.047 2.784 -CM2 N11 N NH1 0.000 -11.253 2.126 2.134 -CM2 H11 H H 0.000 -11.706 1.447 2.729 -CM2 C13 C CH2 0.000 -10.315 4.209 1.377 -CM2 H131 H H 0.000 -10.063 5.088 1.974 -CM2 H132 H H 0.000 -10.379 4.491 0.324 -CM2 O14 O O2 0.000 -9.287 3.194 1.548 -CM2 C10 C CH1 0.000 -10.018 1.978 1.273 -CM2 H10 H H 0.000 -10.298 1.935 0.211 -CM2 C8 C CR6 0.000 -9.291 0.728 1.668 -CM2 C3 C CR6 0.000 -10.060 -0.425 1.854 -CM2 O2 O O2 0.000 -11.385 -0.323 1.603 -CM2 C7 C CR16 0.000 -7.929 0.687 1.838 -CM2 H7 H H 0.000 -7.335 1.576 1.666 -CM2 C6 C CR16 0.000 -7.316 -0.491 2.230 -CM2 H6 H H 0.000 -6.242 -0.525 2.363 -CM2 C5 C CR16 0.000 -8.078 -1.624 2.450 -CM2 H5 H H 0.000 -7.599 -2.541 2.771 -CM2 C4 C CR16 0.000 -9.449 -1.593 2.263 -CM2 H4 H H 0.000 -10.040 -2.483 2.438 +CM2 FE FE FE FE 4.00 54.517 106.502 36.207 +CM2 O2 O2 O OC -1 55.074 107.821 37.673 +CM2 C3 C3 C CR6 0 54.571 107.556 38.789 +CM2 C4 C4 C CR16 0 55.367 106.824 39.726 +CM2 C5 C5 C CR16 0 54.855 106.514 40.967 +CM2 C6 C6 C CR16 0 53.583 106.912 41.304 +CM2 C7 C7 C CR16 0 52.805 107.628 40.403 +CM2 C8 C8 C CR6 0 53.284 107.958 39.136 +CM2 C10 C10 C CH1 0 52.404 108.741 38.185 +CM2 N11 N11 N N31 0 51.213 108.035 37.722 +CM2 C12 C12 C CH1 0 50.040 108.893 37.856 +CM2 C13 C13 C CH2 0 50.642 110.241 38.247 +CM2 O14 O14 O O2 0 51.903 109.918 38.825 +CM2 C15 C15 C C 0 49.210 108.959 36.584 +CM2 O16 O16 O O 0 47.994 109.147 36.693 +CM2 N17 N17 N NH1 0 49.846 108.852 35.397 +CM2 C18 C18 C CH1 0 49.222 109.069 34.093 +CM2 C19 C19 C C 0 48.345 107.882 33.693 +CM2 O20 O20 O O 0 47.431 107.989 32.922 +CM2 O21 O21 O O 0 48.721 106.745 34.287 +CM2 C22 C22 C CH2 0 47.966 105.518 34.069 +CM2 C25 C25 C CH2 0 48.121 104.645 35.294 +CM2 C27 C27 C C 0 49.356 103.767 35.295 +CM2 O28 O28 O O 0 49.243 102.556 35.045 +CM2 N29 N29 N NH1 0 50.538 104.364 35.572 +CM2 C30 C30 C CH1 0 51.816 103.664 35.612 +CM2 C31 C31 C CH2 0 52.383 103.517 34.187 +CM2 C32 C32 C CH2 0 53.450 102.420 33.990 +CM2 C33 C33 C CH2 0 54.797 102.629 34.685 +CM2 C34 C34 C CH2 0 54.720 102.721 36.217 +CM2 N35 N35 N NH0 0 54.098 103.969 36.666 +CM2 O36 O36 O OC -1 55.007 104.764 37.163 +CM2 C37 C37 C C 0 52.810 104.377 36.550 +CM2 O38 O38 O O 0 52.398 105.333 37.211 +CM2 C39 C39 C CH2 0 50.224 109.450 32.978 +CM2 C40 C40 C CH2 0 51.307 108.389 32.617 +CM2 C41 C41 C CH2 0 52.697 108.909 32.229 +CM2 C42 C42 C CH2 0 53.595 109.347 33.395 +CM2 N43 N43 N N30 0 54.184 108.193 34.109 +CM2 O44 O44 O OC -1 53.533 107.786 35.084 +CM2 C45 C45 C CH1 0 55.654 108.040 34.174 +CM2 O46 O46 O OC -1 56.012 106.999 35.081 +CM2 C47 C47 C C1 0 56.300 107.714 32.836 +CM2 C48 C48 C C1 0 57.573 107.839 32.441 +CM2 C49 C49 C CH2 0 58.793 108.326 33.196 +CM2 C50 C50 C CH2 0 59.490 107.272 34.078 +CM2 C51 C51 C CH2 0 59.520 107.530 35.595 +CM2 C52 C52 C CH2 0 59.953 106.365 36.487 +CM2 C53 C53 C CH2 0 58.847 105.420 36.960 +CM2 C54 C54 C CH2 0 59.321 104.259 37.828 +CM2 C55 C55 C C 0 58.219 103.310 38.265 +CM2 O56 O56 O O 0 57.501 103.643 39.231 +CM2 O57 O57 O OC -1 58.079 102.238 37.640 +CM2 H4 H4 H H 0 56.237 106.553 39.487 +CM2 H5 H5 H H 0 55.379 106.028 41.584 +CM2 H6 H6 H H 0 53.235 106.699 42.155 +CM2 H7 H7 H H 0 51.935 107.892 40.652 +CM2 H10 H10 H H 0 52.923 109.006 37.389 +CM2 H11 H11 H H 0 51.111 107.247 38.080 +CM2 H12 H12 H H 0 49.481 108.554 38.588 +CM2 H131 H131 H H 0 50.071 110.702 38.907 +CM2 H132 H132 H H 0 50.761 110.822 37.456 +CM2 H17 H17 H H 0 50.684 108.630 35.423 +CM2 H18 H18 H H 0 48.621 109.859 34.166 +CM2 H221 H221 H H 0 48.312 105.040 33.285 +CM2 H222 H222 H H 0 47.012 105.701 33.934 +CM2 H251 H251 H H 0 47.332 104.073 35.377 +CM2 H252 H252 H H 0 48.142 105.215 36.089 +CM2 H29 H29 H H 0 50.537 105.225 35.735 +CM2 H30 H30 H H 0 51.655 102.754 35.984 +CM2 H311 H311 H H 0 52.773 104.376 33.919 +CM2 H312 H312 H H 0 51.642 103.330 33.574 +CM2 H321 H321 H H 0 53.613 102.330 33.025 +CM2 H322 H322 H H 0 53.071 101.565 34.294 +CM2 H331 H331 H H 0 55.203 103.456 34.345 +CM2 H332 H332 H H 0 55.393 101.885 34.449 +CM2 H341 H341 H H 0 55.616 102.656 36.574 +CM2 H342 H342 H H 0 54.213 101.970 36.554 +CM2 H391 H391 H H 0 50.674 110.279 33.245 +CM2 H392 H392 H H 0 49.714 109.647 32.165 +CM2 H401 H401 H H 0 50.962 107.858 31.867 +CM2 H402 H402 H H 0 51.407 107.769 33.374 +CM2 H411 H411 H H 0 52.593 109.671 31.618 +CM2 H412 H412 H H 0 53.164 108.202 31.733 +CM2 H421 H421 H H 0 53.067 109.882 34.027 +CM2 H422 H422 H H 0 54.309 109.921 33.041 +CM2 H45 H45 H H 0 56.047 108.869 34.522 +CM2 H47 H47 H H 0 55.708 107.369 32.184 +CM2 H48 H48 H H 0 57.742 107.582 31.543 +CM2 H491 H491 H H 0 58.534 109.095 33.750 +CM2 H492 H492 H H 0 59.444 108.665 32.545 +CM2 H501 H501 H H 0 60.418 107.186 33.769 +CM2 H502 H502 H H 0 59.060 106.402 33.923 +CM2 H511 H511 H H 0 58.625 107.825 35.877 +CM2 H512 H512 H H 0 60.129 108.282 35.762 +CM2 H521 H521 H H 0 60.397 106.739 37.280 +CM2 H522 H522 H H 0 60.629 105.836 36.006 +CM2 H531 H531 H H 0 58.388 105.059 36.170 +CM2 H532 H532 H H 0 58.187 105.944 37.465 +CM2 H541 H541 H H 0 59.756 104.619 38.631 +CM2 H542 H542 H H 0 59.995 103.745 37.333 loop_ _chem_comp_tree.comp_id @@ -127,229 +128,335 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CM2 O57 n/a C55 START -CM2 C55 O57 C54 . -CM2 O56 C55 . . -CM2 C54 C55 C53 . -CM2 H541 C54 . . -CM2 H542 C54 . . -CM2 C53 C54 C52 . -CM2 H531 C53 . . -CM2 H532 C53 . . -CM2 C52 C53 C51 . -CM2 H521 C52 . . -CM2 H522 C52 . . -CM2 C51 C52 C50 . -CM2 H511 C51 . . -CM2 H512 C51 . . -CM2 C50 C51 C49 . -CM2 H501 C50 . . -CM2 H502 C50 . . -CM2 C49 C50 C48 . -CM2 H491 C49 . . -CM2 H492 C49 . . -CM2 C48 C49 C47 . -CM2 H48 C48 . . -CM2 C47 C48 C45 . -CM2 H47 C47 . . -CM2 C45 C47 N43 . -CM2 H45 C45 . . -CM2 O46 C45 FE . -CM2 FE O46 O36 . -CM2 O36 FE N35 . -CM2 N35 O36 C37 . -CM2 C34 N35 C33 . -CM2 H341 C34 . . -CM2 H342 C34 . . -CM2 C33 C34 C32 . -CM2 H331 C33 . . -CM2 H332 C33 . . -CM2 C32 C33 C31 . -CM2 H321 C32 . . -CM2 H322 C32 . . -CM2 C31 C32 H311 . -CM2 H312 C31 . . -CM2 H311 C31 . . -CM2 C37 N35 C30 . -CM2 O38 C37 . . -CM2 C30 C37 N29 . -CM2 H30 C30 . . -CM2 N29 C30 C27 . -CM2 H29 N29 . . -CM2 C27 N29 C25 . -CM2 O28 C27 . . -CM2 C25 C27 C22 . -CM2 H251 C25 . . -CM2 H252 C25 . . -CM2 C22 C25 O21 . -CM2 H221 C22 . . -CM2 H222 C22 . . -CM2 O21 C22 C19 . -CM2 C19 O21 O20 . -CM2 O20 C19 . . -CM2 N43 C45 C42 . -CM2 O44 N43 . . -CM2 C42 N43 C41 . -CM2 H421 C42 . . -CM2 H422 C42 . . -CM2 C41 C42 C40 . -CM2 H411 C41 . . -CM2 H412 C41 . . -CM2 C40 C41 C39 . -CM2 H401 C40 . . -CM2 H402 C40 . . -CM2 C39 C40 C18 . -CM2 H391 C39 . . -CM2 H392 C39 . . -CM2 C18 C39 N17 . -CM2 H18 C18 . . -CM2 N17 C18 C15 . -CM2 H17 N17 . . -CM2 C15 N17 C12 . -CM2 O16 C15 . . -CM2 C12 C15 C13 . -CM2 H12 C12 . . -CM2 N11 C12 H11 . -CM2 H11 N11 . . -CM2 C13 C12 O14 . -CM2 H131 C13 . . -CM2 H132 C13 . . -CM2 O14 C13 C10 . -CM2 C10 O14 C8 . -CM2 H10 C10 . . -CM2 C8 C10 C7 . -CM2 C3 C8 O2 . -CM2 O2 C3 . . -CM2 C7 C8 C6 . -CM2 H7 C7 . . -CM2 C6 C7 C5 . -CM2 H6 C6 . . -CM2 C5 C6 C4 . -CM2 H5 C5 . . -CM2 C4 C5 H4 . -CM2 H4 C4 . END -CM2 FE O2 . ADD -CM2 FE O44 . ADD -CM2 C3 C4 . ADD -CM2 C10 N11 . ADD -CM2 C18 C19 . ADD -CM2 C30 C31 . ADD +CM2 O57 n/a C55 START +CM2 C55 O57 C54 . +CM2 O56 C55 . . +CM2 C54 C55 C53 . +CM2 H541 C54 . . +CM2 H542 C54 . . +CM2 C53 C54 C52 . +CM2 H531 C53 . . +CM2 H532 C53 . . +CM2 C52 C53 C51 . +CM2 H521 C52 . . +CM2 H522 C52 . . +CM2 C51 C52 C50 . +CM2 H511 C51 . . +CM2 H512 C51 . . +CM2 C50 C51 C49 . +CM2 H501 C50 . . +CM2 H502 C50 . . +CM2 C49 C50 C48 . +CM2 H491 C49 . . +CM2 H492 C49 . . +CM2 C48 C49 C47 . +CM2 H48 C48 . . +CM2 C47 C48 C45 . +CM2 H47 C47 . . +CM2 C45 C47 N43 . +CM2 H45 C45 . . +CM2 O46 C45 FE . +CM2 FE O46 O36 . +CM2 O36 FE N35 . +CM2 N35 O36 C37 . +CM2 C34 N35 C33 . +CM2 H341 C34 . . +CM2 H342 C34 . . +CM2 C33 C34 C32 . +CM2 H331 C33 . . +CM2 H332 C33 . . +CM2 C32 C33 C31 . +CM2 H321 C32 . . +CM2 H322 C32 . . +CM2 C31 C32 H311 . +CM2 H312 C31 . . +CM2 H311 C31 . . +CM2 C37 N35 C30 . +CM2 O38 C37 . . +CM2 C30 C37 N29 . +CM2 H30 C30 . . +CM2 N29 C30 C27 . +CM2 H29 N29 . . +CM2 C27 N29 C25 . +CM2 O28 C27 . . +CM2 C25 C27 C22 . +CM2 H251 C25 . . +CM2 H252 C25 . . +CM2 C22 C25 O21 . +CM2 H221 C22 . . +CM2 H222 C22 . . +CM2 O21 C22 C19 . +CM2 C19 O21 O20 . +CM2 O20 C19 . . +CM2 N43 C45 C42 . +CM2 O44 N43 . . +CM2 C42 N43 C41 . +CM2 H421 C42 . . +CM2 H422 C42 . . +CM2 C41 C42 C40 . +CM2 H411 C41 . . +CM2 H412 C41 . . +CM2 C40 C41 C39 . +CM2 H401 C40 . . +CM2 H402 C40 . . +CM2 C39 C40 C18 . +CM2 H391 C39 . . +CM2 H392 C39 . . +CM2 C18 C39 N17 . +CM2 H18 C18 . . +CM2 N17 C18 C15 . +CM2 H17 N17 . . +CM2 C15 N17 C12 . +CM2 O16 C15 . . +CM2 C12 C15 C13 . +CM2 H12 C12 . . +CM2 N11 C12 H11 . +CM2 H11 N11 . . +CM2 C13 C12 O14 . +CM2 H131 C13 . . +CM2 H132 C13 . . +CM2 O14 C13 C10 . +CM2 C10 O14 C8 . +CM2 H10 C10 . . +CM2 C8 C10 C7 . +CM2 C3 C8 O2 . +CM2 O2 C3 . . +CM2 C7 C8 C6 . +CM2 H7 C7 . . +CM2 C6 C7 C5 . +CM2 H6 C6 . . +CM2 C5 C6 C4 . +CM2 H5 C5 . . +CM2 C4 C5 H4 . +CM2 H4 C4 . END +CM2 FE O2 . ADD +CM2 FE O44 . ADD +CM2 C3 C4 . ADD +CM2 C10 N11 . ADD +CM2 C18 C19 . ADD +CM2 C30 C31 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CM2 O2 O(C[6a]C[6a]2) +CM2 C3 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<2>,3|H<1>} +CM2 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|C<4>,1|H<1>} +CM2 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<1>} +CM2 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +CM2 C7 C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>} +CM2 C8 C[6a](C[5]N[5]O[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|C<4>,3|H<1>} +CM2 C10 C[5](C[6a]C[6a]2)(N[5]C[5]H)(O[5]C[5])(H){1|O<1>,3|C<3>,4|H<1>} +CM2 N11 N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>} +CM2 C12 C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H){1|C<3>,1|H<1>} +CM2 C13 C[5](C[5]N[5]CH)(O[5]C[5])(H)2{1|C<3>,2|H<1>} +CM2 O14 O[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){2|H<1>,3|C<3>} +CM2 C15 C(C[5]C[5]N[5]H)(NCH)(O) +CM2 O16 O(CC[5]N) +CM2 N17 N(CC[5]O)(CCCH)(H) +CM2 C18 C(CCHH)(COO)(NCH)(H) +CM2 C19 C(CCHN)(OC)(O) +CM2 O20 O(CCO) +CM2 O21 O(CCHH)(CCO) +CM2 C22 C(CCHH)(OC)(H)2 +CM2 C25 C(CHHO)(CNO)(H)2 +CM2 C27 C(CCHH)(NCH)(O) +CM2 O28 O(CCN) +CM2 N29 N(CCCH)(CCO)(H) +CM2 C30 C(CCHH)(CNO)(NCH)(H) +CM2 C31 C(CCHH)(CCHN)(H)2 +CM2 C32 C(CCHH)2(H)2 +CM2 C33 C(CCHH)(CHHN)(H)2 +CM2 C34 C(CCHH)(NCO)(H)2 +CM2 N35 N(CCHH)(CCO)(O) +CM2 O36 O(NCC) +CM2 C37 C(CCHN)(NCO)(O) +CM2 O38 O(CCN) +CM2 C39 C(CCHH)(CCHN)(H)2 +CM2 C40 C(CCHH)2(H)2 +CM2 C41 C(CCHH)(CHHN)(H)2 +CM2 C42 C(CCHH)(NCO)(H)2 +CM2 N43 N(CCHH)(CCHO)(O) +CM2 O44 O(NCC) +CM2 C45 C(CCH)(NCO)(H)(O) +CM2 O46 O(CCHN) +CM2 C47 C(CHNO)(CCH)(H) +CM2 C48 C(CCHH)(CCH)(H) +CM2 C49 C(CCHH)(CCH)(H)2 +CM2 C50 C(CCHH)2(H)2 +CM2 C51 C(CCHH)2(H)2 +CM2 C52 C(CCHH)2(H)2 +CM2 C53 C(CCHH)2(H)2 +CM2 C54 C(CCHH)(COO)(H)2 +CM2 C55 C(CCHH)(O)2 +CM2 O56 O(CCO) +CM2 O57 O(CCO) +CM2 H4 H(C[6a]C[6a]2) +CM2 H5 H(C[6a]C[6a]2) +CM2 H6 H(C[6a]C[6a]2) +CM2 H7 H(C[6a]C[6a]2) +CM2 H10 H(C[5]C[6a]N[5]O[5]) +CM2 H11 H(N[5]C[5]2) +CM2 H12 H(C[5]C[5]N[5]C) +CM2 H131 H(C[5]C[5]O[5]H) +CM2 H132 H(C[5]C[5]O[5]H) +CM2 H17 H(NCC) +CM2 H18 H(CCCN) +CM2 H221 H(CCHO) +CM2 H222 H(CCHO) +CM2 H251 H(CCCH) +CM2 H252 H(CCCH) +CM2 H29 H(NCC) +CM2 H30 H(CCCN) +CM2 H311 H(CCCH) +CM2 H312 H(CCCH) +CM2 H321 H(CCCH) +CM2 H322 H(CCCH) +CM2 H331 H(CCCH) +CM2 H332 H(CCCH) +CM2 H341 H(CCHN) +CM2 H342 H(CCHN) +CM2 H391 H(CCCH) +CM2 H392 H(CCCH) +CM2 H401 H(CCCH) +CM2 H402 H(CCCH) +CM2 H411 H(CCCH) +CM2 H412 H(CCCH) +CM2 H421 H(CCHN) +CM2 H422 H(CCHN) +CM2 H45 H(CCNO) +CM2 H47 H(CCC) +CM2 H48 H(CCC) +CM2 H491 H(CCCH) +CM2 H492 H(CCCH) +CM2 H501 H(CCCH) +CM2 H502 H(CCCH) +CM2 H511 H(CCCH) +CM2 H512 H(CCCH) +CM2 H521 H(CCCH) +CM2 H522 H(CCCH) +CM2 H531 H(CCCH) +CM2 H532 H(CCCH) +CM2 H541 H(CCCH) +CM2 H542 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CM2 FE O2 single 1.870 0.020 1.870 0.020 -CM2 O36 FE single 1.870 0.020 1.870 0.020 -CM2 FE O44 single 1.870 0.020 1.870 0.020 -CM2 FE O46 single 1.870 0.020 1.870 0.020 -CM2 O2 C3 single 1.370 0.020 1.370 0.020 -CM2 C3 C4 double 1.390 0.020 1.390 0.020 -CM2 C3 C8 single 1.487 0.020 1.487 0.020 -CM2 C4 C5 single 1.390 0.020 1.390 0.020 -CM2 H4 C4 single 1.082 0.013 0.975 0.010 -CM2 C5 C6 double 1.390 0.020 1.390 0.020 -CM2 H5 C5 single 1.082 0.013 0.975 0.010 -CM2 C6 C7 single 1.390 0.020 1.390 0.020 -CM2 H6 C6 single 1.082 0.013 0.975 0.010 -CM2 C7 C8 double 1.390 0.020 1.390 0.020 -CM2 H7 C7 single 1.082 0.013 0.975 0.010 -CM2 C8 C10 single 1.480 0.020 1.480 0.020 -CM2 C10 N11 single 1.450 0.020 1.450 0.020 -CM2 C10 O14 single 1.426 0.020 1.426 0.020 -CM2 H10 C10 single 1.089 0.010 0.989 0.005 -CM2 N11 C12 single 1.450 0.020 1.450 0.020 -CM2 H11 N11 single 1.036 0.016 0.914 0.007 -CM2 C13 C12 single 1.524 0.020 1.524 0.020 -CM2 C12 C15 single 1.500 0.020 1.500 0.020 -CM2 H12 C12 single 1.089 0.010 0.989 0.005 -CM2 O14 C13 single 1.426 0.020 1.426 0.020 -CM2 H131 C13 single 1.089 0.010 0.989 0.005 -CM2 H132 C13 single 1.089 0.010 0.989 0.005 -CM2 O16 C15 double 1.220 0.020 1.220 0.020 -CM2 C15 N17 single 1.330 0.020 1.330 0.020 -CM2 N17 C18 single 1.450 0.020 1.450 0.020 -CM2 H17 N17 single 1.016 0.010 0.899 0.007 -CM2 C18 C19 single 1.500 0.020 1.500 0.020 -CM2 C18 C39 single 1.524 0.020 1.524 0.020 -CM2 H18 C18 single 1.089 0.010 0.989 0.005 -CM2 O20 C19 deloc 1.220 0.020 1.220 0.020 -CM2 C19 O21 deloc 1.454 0.020 1.454 0.020 -CM2 O21 C22 single 1.426 0.020 1.426 0.020 -CM2 C22 C25 single 1.524 0.020 1.524 0.020 -CM2 H221 C22 single 1.089 0.010 0.989 0.005 -CM2 H222 C22 single 1.089 0.010 0.989 0.005 -CM2 C25 C27 single 1.510 0.020 1.510 0.020 -CM2 H251 C25 single 1.089 0.010 0.989 0.005 -CM2 H252 C25 single 1.089 0.010 0.989 0.005 -CM2 O28 C27 double 1.220 0.020 1.220 0.020 -CM2 C27 N29 single 1.330 0.020 1.330 0.020 -CM2 N29 C30 single 1.450 0.020 1.450 0.020 -CM2 H29 N29 single 1.016 0.010 0.899 0.007 -CM2 C30 C31 single 1.524 0.020 1.524 0.020 -CM2 C30 C37 single 1.500 0.020 1.500 0.020 -CM2 H30 C30 single 1.089 0.010 0.989 0.005 -CM2 C31 C32 single 1.524 0.020 1.524 0.020 -CM2 H311 C31 single 1.089 0.010 0.989 0.005 -CM2 H312 C31 single 1.089 0.010 0.989 0.005 -CM2 C32 C33 single 1.524 0.020 1.524 0.020 -CM2 H321 C32 single 1.089 0.010 0.989 0.005 -CM2 H322 C32 single 1.089 0.010 0.989 0.005 -CM2 C33 C34 single 1.524 0.020 1.524 0.020 -CM2 H331 C33 single 1.089 0.010 0.989 0.005 -CM2 H332 C33 single 1.089 0.010 0.989 0.005 -CM2 C34 N35 single 1.455 0.020 1.455 0.020 -CM2 H341 C34 single 1.089 0.010 0.989 0.005 -CM2 H342 C34 single 1.089 0.010 0.989 0.005 -CM2 N35 O36 single 1.255 0.020 1.255 0.020 -CM2 C37 N35 single 1.330 0.020 1.330 0.020 -CM2 O38 C37 double 1.220 0.020 1.220 0.020 -CM2 C39 C40 single 1.524 0.020 1.524 0.020 -CM2 H391 C39 single 1.089 0.010 0.989 0.005 -CM2 H392 C39 single 1.089 0.010 0.989 0.005 -CM2 C40 C41 single 1.524 0.020 1.524 0.020 -CM2 H401 C40 single 1.089 0.010 0.989 0.005 -CM2 H402 C40 single 1.089 0.010 0.989 0.005 -CM2 C41 C42 single 1.524 0.020 1.524 0.020 -CM2 H411 C41 single 1.089 0.010 0.989 0.005 -CM2 H412 C41 single 1.089 0.010 0.989 0.005 -CM2 C42 N43 single 1.469 0.020 1.469 0.020 -CM2 H421 C42 single 1.089 0.010 0.989 0.005 -CM2 H422 C42 single 1.089 0.010 0.989 0.005 -CM2 O44 N43 single 1.345 0.020 1.345 0.020 -CM2 N43 C45 single 1.469 0.020 1.469 0.020 -CM2 O46 C45 single 1.426 0.020 1.426 0.020 -CM2 C45 C47 single 1.510 0.020 1.510 0.020 -CM2 H45 C45 single 1.089 0.010 0.989 0.005 -CM2 C47 C48 double 1.330 0.020 1.330 0.020 -CM2 H47 C47 single 1.082 0.013 0.975 0.010 -CM2 C48 C49 single 1.510 0.020 1.510 0.020 -CM2 H48 C48 single 1.082 0.013 0.975 0.010 -CM2 C49 C50 single 1.524 0.020 1.524 0.020 -CM2 H491 C49 single 1.089 0.010 0.989 0.005 -CM2 H492 C49 single 1.089 0.010 0.989 0.005 -CM2 C50 C51 single 1.524 0.020 1.524 0.020 -CM2 H501 C50 single 1.089 0.010 0.989 0.005 -CM2 H502 C50 single 1.089 0.010 0.989 0.005 -CM2 C51 C52 single 1.524 0.020 1.524 0.020 -CM2 H511 C51 single 1.089 0.010 0.989 0.005 -CM2 H512 C51 single 1.089 0.010 0.989 0.005 -CM2 C52 C53 single 1.524 0.020 1.524 0.020 -CM2 H521 C52 single 1.089 0.010 0.989 0.005 -CM2 H522 C52 single 1.089 0.010 0.989 0.005 -CM2 C53 C54 single 1.524 0.020 1.524 0.020 -CM2 H531 C53 single 1.089 0.010 0.989 0.005 -CM2 H532 C53 single 1.089 0.010 0.989 0.005 -CM2 C54 C55 single 1.510 0.020 1.510 0.020 -CM2 H541 C54 single 1.089 0.010 0.989 0.005 -CM2 H542 C54 single 1.089 0.010 0.989 0.005 -CM2 O56 C55 deloc 1.250 0.020 1.250 0.020 -CM2 C55 O57 deloc 1.250 0.020 1.250 0.020 +CM2 FE O2 SING n 2.03 0.07 2.03 0.07 +CM2 FE O36 SING n 2.03 0.07 2.03 0.07 +CM2 FE O44 SING n 2.03 0.07 2.03 0.07 +CM2 FE O46 SING n 1.99 0.1 1.99 0.1 +CM2 O2 C3 SINGLE n 1.249 0.0200 1.249 0.0200 +CM2 C3 C4 DOUBLE y 1.438 0.0186 1.438 0.0186 +CM2 C3 C8 SINGLE y 1.389 0.0100 1.389 0.0100 +CM2 C4 C5 SINGLE y 1.382 0.0125 1.382 0.0125 +CM2 C5 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +CM2 C6 C7 SINGLE y 1.387 0.0101 1.387 0.0101 +CM2 C7 C8 DOUBLE y 1.390 0.0100 1.390 0.0100 +CM2 C8 C10 SINGLE n 1.508 0.0100 1.508 0.0100 +CM2 C10 N11 SINGLE n 1.456 0.0100 1.456 0.0100 +CM2 C10 O14 SINGLE n 1.428 0.0100 1.428 0.0100 +CM2 N11 C12 SINGLE n 1.458 0.0100 1.458 0.0100 +CM2 C12 C13 SINGLE n 1.527 0.0165 1.527 0.0165 +CM2 C12 C15 SINGLE n 1.516 0.0100 1.516 0.0100 +CM2 C13 O14 SINGLE n 1.422 0.0180 1.422 0.0180 +CM2 C15 O16 DOUBLE n 1.233 0.0100 1.233 0.0100 +CM2 C15 N17 SINGLE n 1.340 0.0124 1.340 0.0124 +CM2 N17 C18 SINGLE n 1.451 0.0100 1.451 0.0100 +CM2 C18 C19 SINGLE n 1.519 0.0124 1.519 0.0124 +CM2 C18 C39 SINGLE n 1.537 0.0103 1.537 0.0103 +CM2 C19 O20 DOUBLE n 1.198 0.0100 1.198 0.0100 +CM2 C19 O21 SINGLE n 1.329 0.0102 1.329 0.0102 +CM2 O21 C22 SINGLE n 1.452 0.0100 1.452 0.0100 +CM2 C22 C25 SINGLE n 1.506 0.0200 1.506 0.0200 +CM2 C25 C27 SINGLE n 1.513 0.0100 1.513 0.0100 +CM2 C27 O28 DOUBLE n 1.234 0.0183 1.234 0.0183 +CM2 C27 N29 SINGLE n 1.343 0.0101 1.343 0.0101 +CM2 N29 C30 SINGLE n 1.451 0.0100 1.451 0.0100 +CM2 C30 C31 SINGLE n 1.532 0.0105 1.532 0.0105 +CM2 C30 C37 SINGLE n 1.531 0.0100 1.531 0.0100 +CM2 C31 C32 SINGLE n 1.522 0.0200 1.522 0.0200 +CM2 C32 C33 SINGLE n 1.525 0.0102 1.525 0.0102 +CM2 C33 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +CM2 C34 N35 SINGLE n 1.455 0.0111 1.455 0.0111 +CM2 N35 O36 SINGLE n 1.298 0.0200 1.298 0.0200 +CM2 N35 C37 SINGLE n 1.336 0.0134 1.336 0.0134 +CM2 C37 O38 DOUBLE n 1.231 0.0116 1.231 0.0116 +CM2 C39 C40 SINGLE n 1.522 0.0200 1.522 0.0200 +CM2 C40 C41 SINGLE n 1.524 0.0122 1.524 0.0122 +CM2 C41 C42 SINGLE n 1.516 0.0194 1.516 0.0194 +CM2 C42 N43 SINGLE n 1.465 0.0150 1.465 0.0150 +CM2 N43 O44 SINGLE n 1.240 0.0200 1.240 0.0200 +CM2 N43 C45 SINGLE n 1.466 0.0148 1.466 0.0148 +CM2 C45 O46 SINGLE n 1.423 0.0194 1.423 0.0194 +CM2 C45 C47 SINGLE n 1.506 0.0200 1.506 0.0200 +CM2 C47 C48 DOUBLE n 1.324 0.0200 1.324 0.0200 +CM2 C48 C49 SINGLE n 1.501 0.0200 1.501 0.0200 +CM2 C49 C50 SINGLE n 1.532 0.0148 1.532 0.0148 +CM2 C50 C51 SINGLE n 1.521 0.0200 1.521 0.0200 +CM2 C51 C52 SINGLE n 1.523 0.0122 1.523 0.0122 +CM2 C52 C53 SINGLE n 1.525 0.0102 1.525 0.0102 +CM2 C53 C54 SINGLE n 1.517 0.0200 1.517 0.0200 +CM2 C54 C55 SINGLE n 1.518 0.0135 1.518 0.0135 +CM2 C55 O56 DOUBLE n 1.249 0.0161 1.249 0.0161 +CM2 C55 O57 SINGLE n 1.249 0.0161 1.249 0.0161 +CM2 C4 H4 SINGLE n 1.085 0.0150 0.942 0.0174 +CM2 C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +CM2 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0180 +CM2 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0158 +CM2 C10 H10 SINGLE n 1.092 0.0100 0.987 0.0133 +CM2 N11 H11 SINGLE n 1.018 0.0520 0.868 0.0200 +CM2 C12 H12 SINGLE n 1.092 0.0100 0.981 0.0200 +CM2 C13 H131 SINGLE n 1.092 0.0100 0.987 0.0142 +CM2 C13 H132 SINGLE n 1.092 0.0100 0.987 0.0142 +CM2 N17 H17 SINGLE n 1.013 0.0120 0.865 0.0200 +CM2 C18 H18 SINGLE n 1.092 0.0100 0.995 0.0153 +CM2 C22 H221 SINGLE n 1.092 0.0100 0.980 0.0149 +CM2 C22 H222 SINGLE n 1.092 0.0100 0.980 0.0149 +CM2 C25 H251 SINGLE n 1.092 0.0100 0.978 0.0151 +CM2 C25 H252 SINGLE n 1.092 0.0100 0.978 0.0151 +CM2 N29 H29 SINGLE n 1.013 0.0120 0.872 0.0200 +CM2 C30 H30 SINGLE n 1.092 0.0100 0.995 0.0153 +CM2 C31 H311 SINGLE n 1.092 0.0100 0.980 0.0200 +CM2 C31 H312 SINGLE n 1.092 0.0100 0.980 0.0200 +CM2 C32 H321 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C32 H322 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C33 H331 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C33 H332 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +CM2 C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +CM2 C39 H391 SINGLE n 1.092 0.0100 0.980 0.0200 +CM2 C39 H392 SINGLE n 1.092 0.0100 0.980 0.0200 +CM2 C40 H401 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C40 H402 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C41 H411 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C41 H412 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C42 H421 SINGLE n 1.092 0.0100 0.981 0.0171 +CM2 C42 H422 SINGLE n 1.092 0.0100 0.981 0.0171 +CM2 C45 H45 SINGLE n 1.092 0.0100 0.980 0.0161 +CM2 C47 H47 SINGLE n 1.085 0.0150 0.946 0.0190 +CM2 C48 H48 SINGLE n 1.085 0.0150 0.950 0.0200 +CM2 C49 H491 SINGLE n 1.092 0.0100 0.981 0.0200 +CM2 C49 H492 SINGLE n 1.092 0.0100 0.981 0.0200 +CM2 C50 H501 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C50 H502 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C51 H511 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C51 H512 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C52 H521 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C52 H522 SINGLE n 1.092 0.0100 0.982 0.0163 +CM2 C53 H531 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C53 H532 SINGLE n 1.092 0.0100 0.982 0.0161 +CM2 C54 H541 SINGLE n 1.092 0.0100 0.981 0.0172 +CM2 C54 H542 SINGLE n 1.092 0.0100 0.981 0.0172 loop_ _chem_comp_angle.comp_id @@ -358,204 +465,204 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CM2 O57 C55 O56 123.000 3.000 -CM2 O57 C55 C54 118.500 3.000 -CM2 O56 C55 C54 118.500 3.000 -CM2 C55 C54 H541 109.470 3.000 -CM2 C55 C54 H542 109.470 3.000 -CM2 C55 C54 C53 109.470 3.000 -CM2 H541 C54 H542 107.900 3.000 -CM2 H541 C54 C53 109.470 3.000 -CM2 H542 C54 C53 109.470 3.000 -CM2 C54 C53 H531 109.470 3.000 -CM2 C54 C53 H532 109.470 3.000 -CM2 C54 C53 C52 111.000 3.000 -CM2 H531 C53 H532 107.900 3.000 -CM2 H531 C53 C52 109.470 3.000 -CM2 H532 C53 C52 109.470 3.000 -CM2 C53 C52 H521 109.470 3.000 -CM2 C53 C52 H522 109.470 3.000 -CM2 C53 C52 C51 111.000 3.000 -CM2 H521 C52 H522 107.900 3.000 -CM2 H521 C52 C51 109.470 3.000 -CM2 H522 C52 C51 109.470 3.000 -CM2 C52 C51 H511 109.470 3.000 -CM2 C52 C51 H512 109.470 3.000 -CM2 C52 C51 C50 111.000 3.000 -CM2 H511 C51 H512 107.900 3.000 -CM2 H511 C51 C50 109.470 3.000 -CM2 H512 C51 C50 109.470 3.000 -CM2 C51 C50 H501 109.470 3.000 -CM2 C51 C50 H502 109.470 3.000 -CM2 C51 C50 C49 111.000 3.000 -CM2 H501 C50 H502 107.900 3.000 -CM2 H501 C50 C49 109.470 3.000 -CM2 H502 C50 C49 109.470 3.000 -CM2 C50 C49 H491 109.470 3.000 -CM2 C50 C49 H492 109.470 3.000 -CM2 C50 C49 C48 109.470 3.000 -CM2 H491 C49 H492 107.900 3.000 -CM2 H491 C49 C48 109.470 3.000 -CM2 H492 C49 C48 109.470 3.000 -CM2 C49 C48 H48 120.000 3.000 -CM2 C49 C48 C47 120.000 3.000 -CM2 H48 C48 C47 120.000 3.000 -CM2 C48 C47 H47 120.000 3.000 -CM2 C48 C47 C45 120.000 3.000 -CM2 H47 C47 C45 120.000 3.000 -CM2 C47 C45 H45 108.810 3.000 -CM2 C47 C45 O46 109.500 3.000 -CM2 C47 C45 N43 109.500 3.000 -CM2 H45 C45 O46 109.470 3.000 -CM2 H45 C45 N43 109.500 3.000 -CM2 O46 C45 N43 109.500 3.000 -CM2 C45 O46 FE 120.000 3.000 -CM2 O46 FE O36 90.000 3.000 -CM2 O46 FE O2 90.000 3.000 -CM2 O46 FE O44 90.000 3.000 -CM2 O2 FE O44 90.000 3.000 -CM2 O36 FE O2 180.000 3.000 -CM2 O36 FE O44 90.000 3.000 -CM2 FE O36 N35 120.000 3.000 -CM2 O36 N35 C34 120.000 3.000 -CM2 O36 N35 C37 120.000 3.000 -CM2 C34 N35 C37 127.000 3.000 -CM2 N35 C34 H341 109.470 3.000 -CM2 N35 C34 H342 109.470 3.000 -CM2 N35 C34 C33 105.000 3.000 -CM2 H341 C34 H342 107.900 3.000 -CM2 H341 C34 C33 109.470 3.000 -CM2 H342 C34 C33 109.470 3.000 -CM2 C34 C33 H331 109.470 3.000 -CM2 C34 C33 H332 109.470 3.000 -CM2 C34 C33 C32 111.000 3.000 -CM2 H331 C33 H332 107.900 3.000 -CM2 H331 C33 C32 109.470 3.000 -CM2 H332 C33 C32 109.470 3.000 -CM2 C33 C32 H321 109.470 3.000 -CM2 C33 C32 H322 109.470 3.000 -CM2 C33 C32 C31 111.000 3.000 -CM2 H321 C32 H322 107.900 3.000 -CM2 H321 C32 C31 109.470 3.000 -CM2 H322 C32 C31 109.470 3.000 -CM2 C32 C31 H312 109.470 3.000 -CM2 C32 C31 H311 109.470 3.000 -CM2 C32 C31 C30 111.000 3.000 -CM2 H312 C31 H311 107.900 3.000 -CM2 H312 C31 C30 109.470 3.000 -CM2 H311 C31 C30 109.470 3.000 -CM2 N35 C37 O38 123.000 3.000 -CM2 N35 C37 C30 116.500 3.000 -CM2 O38 C37 C30 120.500 3.000 -CM2 C37 C30 H30 108.810 3.000 -CM2 C37 C30 N29 111.600 3.000 -CM2 C37 C30 C31 109.470 3.000 -CM2 H30 C30 N29 108.550 3.000 -CM2 H30 C30 C31 108.340 3.000 -CM2 N29 C30 C31 110.000 3.000 -CM2 C30 N29 H29 118.500 3.000 -CM2 C30 N29 C27 121.500 3.000 -CM2 H29 N29 C27 120.000 3.000 -CM2 N29 C27 O28 123.000 3.000 -CM2 N29 C27 C25 116.500 3.000 -CM2 O28 C27 C25 120.500 3.000 -CM2 C27 C25 H251 109.470 3.000 -CM2 C27 C25 H252 109.470 3.000 -CM2 C27 C25 C22 109.470 3.000 -CM2 H251 C25 H252 107.900 3.000 -CM2 H251 C25 C22 109.470 3.000 -CM2 H252 C25 C22 109.470 3.000 -CM2 C25 C22 H221 109.470 3.000 -CM2 C25 C22 H222 109.470 3.000 -CM2 C25 C22 O21 109.470 3.000 -CM2 H221 C22 H222 107.900 3.000 -CM2 H221 C22 O21 109.470 3.000 -CM2 H222 C22 O21 109.470 3.000 -CM2 C22 O21 C19 120.000 3.000 -CM2 O21 C19 O20 119.000 3.000 -CM2 O21 C19 C18 120.000 3.000 -CM2 O20 C19 C18 120.500 3.000 -CM2 C45 N43 O44 109.500 3.000 -CM2 C45 N43 C42 109.470 3.000 -CM2 O44 N43 C42 109.500 3.000 -CM2 N43 O44 FE 120.000 3.000 -CM2 N43 C42 H421 109.470 3.000 -CM2 N43 C42 H422 109.470 3.000 -CM2 N43 C42 C41 109.470 3.000 -CM2 H421 C42 H422 107.900 3.000 -CM2 H421 C42 C41 109.470 3.000 -CM2 H422 C42 C41 109.470 3.000 -CM2 C42 C41 H411 109.470 3.000 -CM2 C42 C41 H412 109.470 3.000 -CM2 C42 C41 C40 111.000 3.000 -CM2 H411 C41 H412 107.900 3.000 -CM2 H411 C41 C40 109.470 3.000 -CM2 H412 C41 C40 109.470 3.000 -CM2 C41 C40 H401 109.470 3.000 -CM2 C41 C40 H402 109.470 3.000 -CM2 C41 C40 C39 111.000 3.000 -CM2 H401 C40 H402 107.900 3.000 -CM2 H401 C40 C39 109.470 3.000 -CM2 H402 C40 C39 109.470 3.000 -CM2 C40 C39 H391 109.470 3.000 -CM2 C40 C39 H392 109.470 3.000 -CM2 C40 C39 C18 111.000 3.000 -CM2 H391 C39 H392 107.900 3.000 -CM2 H391 C39 C18 109.470 3.000 -CM2 H392 C39 C18 109.470 3.000 -CM2 C39 C18 H18 108.340 3.000 -CM2 C39 C18 N17 110.000 3.000 -CM2 C39 C18 C19 109.470 3.000 -CM2 H18 C18 N17 108.550 3.000 -CM2 H18 C18 C19 108.810 3.000 -CM2 N17 C18 C19 111.600 3.000 -CM2 C18 N17 H17 118.500 3.000 -CM2 C18 N17 C15 121.500 3.000 -CM2 H17 N17 C15 120.000 3.000 -CM2 N17 C15 O16 123.000 3.000 -CM2 N17 C15 C12 116.500 3.000 -CM2 O16 C15 C12 120.500 3.000 -CM2 C15 C12 H12 108.810 3.000 -CM2 C15 C12 N11 111.600 3.000 -CM2 C15 C12 C13 109.470 3.000 -CM2 H12 C12 N11 108.550 3.000 -CM2 H12 C12 C13 108.340 3.000 -CM2 N11 C12 C13 110.000 3.000 -CM2 C12 N11 H11 118.500 3.000 -CM2 C12 N11 C10 120.000 3.000 -CM2 H11 N11 C10 118.500 3.000 -CM2 C12 C13 H131 109.470 3.000 -CM2 C12 C13 H132 109.470 3.000 -CM2 C12 C13 O14 109.470 3.000 -CM2 H131 C13 H132 107.900 3.000 -CM2 H131 C13 O14 109.470 3.000 -CM2 H132 C13 O14 109.470 3.000 -CM2 C13 O14 C10 111.800 3.000 -CM2 O14 C10 H10 109.470 3.000 -CM2 O14 C10 C8 109.470 3.000 -CM2 O14 C10 N11 109.500 3.000 -CM2 H10 C10 C8 109.470 3.000 -CM2 H10 C10 N11 108.550 3.000 -CM2 C8 C10 N11 109.470 3.000 -CM2 C10 C8 C3 120.000 3.000 -CM2 C10 C8 C7 120.000 3.000 -CM2 C3 C8 C7 120.000 3.000 -CM2 C8 C3 O2 120.000 3.000 -CM2 C8 C3 C4 120.000 3.000 -CM2 O2 C3 C4 120.000 3.000 -CM2 C3 O2 FE 120.000 3.000 -CM2 C8 C7 H7 120.000 3.000 -CM2 C8 C7 C6 120.000 3.000 -CM2 H7 C7 C6 120.000 3.000 -CM2 C7 C6 H6 120.000 3.000 -CM2 C7 C6 C5 120.000 3.000 -CM2 H6 C6 C5 120.000 3.000 -CM2 C6 C5 H5 120.000 3.000 -CM2 C6 C5 C4 120.000 3.000 -CM2 H5 C5 C4 120.000 3.000 -CM2 C5 C4 H4 120.000 3.000 -CM2 C5 C4 C3 120.000 3.000 -CM2 H4 C4 C3 120.000 3.000 +CM2 FE O2 C3 109.47 5.0 +CM2 FE O36 N35 109.47 5.0 +CM2 FE O44 N43 109.47 5.0 +CM2 FE O46 C45 109.47 5.0 +CM2 O2 C3 C4 119.216 2.94 +CM2 O2 C3 C8 120.514 1.99 +CM2 C4 C3 C8 120.270 1.50 +CM2 C3 C4 C5 120.635 1.50 +CM2 C3 C4 H4 119.267 1.50 +CM2 C5 C4 H4 120.097 1.50 +CM2 C4 C5 C6 120.386 1.50 +CM2 C4 C5 H5 119.610 1.50 +CM2 C6 C5 H5 120.000 1.50 +CM2 C5 C6 C7 119.994 1.50 +CM2 C5 C6 H6 120.089 1.50 +CM2 C7 C6 H6 119.917 1.50 +CM2 C6 C7 C8 119.941 1.50 +CM2 C6 C7 H7 119.944 1.50 +CM2 C8 C7 H7 120.115 1.50 +CM2 C3 C8 C7 118.778 2.58 +CM2 C3 C8 C10 120.726 2.95 +CM2 C7 C8 C10 120.495 2.22 +CM2 C8 C10 N11 114.147 1.50 +CM2 C8 C10 O14 110.317 1.81 +CM2 C8 C10 H10 109.692 1.50 +CM2 N11 C10 O14 104.083 2.89 +CM2 N11 C10 H10 108.168 1.50 +CM2 O14 C10 H10 109.565 1.50 +CM2 C10 N11 C12 108.354 3.00 +CM2 C10 N11 H11 111.303 3.00 +CM2 C12 N11 H11 114.056 3.00 +CM2 N11 C12 C13 103.539 3.00 +CM2 N11 C12 C15 112.226 1.50 +CM2 N11 C12 H12 109.310 1.50 +CM2 C13 C12 C15 113.364 2.03 +CM2 C13 C12 H12 110.227 1.50 +CM2 C15 C12 H12 109.705 1.65 +CM2 C12 C13 O14 104.475 1.50 +CM2 C12 C13 H131 110.627 1.50 +CM2 C12 C13 H132 110.627 1.50 +CM2 O14 C13 H131 110.153 1.50 +CM2 O14 C13 H132 110.153 1.50 +CM2 H131 C13 H132 109.080 1.50 +CM2 C10 O14 C13 106.765 2.15 +CM2 C12 C15 O16 120.911 2.39 +CM2 C12 C15 N17 116.001 3.00 +CM2 O16 C15 N17 123.088 1.50 +CM2 C15 N17 C18 121.857 2.79 +CM2 C15 N17 H17 119.247 3.00 +CM2 C18 N17 H17 118.895 3.00 +CM2 N17 C18 C19 109.638 1.50 +CM2 N17 C18 C39 110.629 2.29 +CM2 N17 C18 H18 109.044 1.50 +CM2 C19 C18 C39 110.354 3.00 +CM2 C19 C18 H18 108.041 1.69 +CM2 C39 C18 H18 108.116 2.79 +CM2 C18 C19 O20 124.429 1.80 +CM2 C18 C19 O21 111.346 1.78 +CM2 O20 C19 O21 124.224 1.50 +CM2 C19 O21 C22 117.244 1.50 +CM2 O21 C22 C25 106.729 3.00 +CM2 O21 C22 H221 109.607 2.13 +CM2 O21 C22 H222 109.607 2.13 +CM2 C25 C22 H221 108.817 1.50 +CM2 C25 C22 H222 108.817 1.50 +CM2 H221 C22 H222 108.496 1.95 +CM2 C22 C25 C27 113.606 3.00 +CM2 C22 C25 H251 109.269 1.50 +CM2 C22 C25 H252 109.269 1.50 +CM2 C27 C25 H251 108.979 1.50 +CM2 C27 C25 H252 108.979 1.50 +CM2 H251 C25 H252 107.705 2.23 +CM2 C25 C27 O28 121.426 2.07 +CM2 C25 C27 N29 116.343 2.17 +CM2 O28 C27 N29 122.232 1.50 +CM2 C27 N29 C30 121.552 1.69 +CM2 C27 N29 H29 118.929 1.65 +CM2 C30 N29 H29 119.519 1.59 +CM2 N29 C30 C31 110.740 2.58 +CM2 N29 C30 C37 111.162 3.00 +CM2 N29 C30 H30 107.845 1.50 +CM2 C31 C30 C37 110.355 2.79 +CM2 C31 C30 H30 108.286 1.50 +CM2 C37 C30 H30 108.054 1.98 +CM2 C30 C31 C32 114.171 2.05 +CM2 C30 C31 H311 108.732 1.50 +CM2 C30 C31 H312 108.732 1.50 +CM2 C32 C31 H311 108.413 1.50 +CM2 C32 C31 H312 108.413 1.50 +CM2 H311 C31 H312 107.655 1.50 +CM2 C31 C32 C33 113.403 3.00 +CM2 C31 C32 H321 108.381 1.50 +CM2 C31 C32 H322 108.381 1.50 +CM2 C33 C32 H321 108.819 1.50 +CM2 C33 C32 H322 108.819 1.50 +CM2 H321 C32 H322 107.566 1.82 +CM2 C32 C33 C34 113.694 1.50 +CM2 C32 C33 H331 108.993 1.92 +CM2 C32 C33 H332 108.993 1.92 +CM2 C34 C33 H331 108.518 1.50 +CM2 C34 C33 H332 108.518 1.50 +CM2 H331 C33 H332 107.958 2.23 +CM2 C33 C34 N35 112.266 2.83 +CM2 C33 C34 H341 109.148 1.50 +CM2 C33 C34 H342 109.148 1.50 +CM2 N35 C34 H341 109.678 1.50 +CM2 N35 C34 H342 109.678 1.50 +CM2 H341 C34 H342 108.421 1.50 +CM2 C34 N35 O36 114.858 2.93 +CM2 C34 N35 C37 122.479 3.00 +CM2 O36 N35 C37 122.663 1.50 +CM2 C30 C37 N35 116.416 2.26 +CM2 C30 C37 O38 120.599 1.91 +CM2 N35 C37 O38 122.984 1.73 +CM2 C18 C39 C40 113.626 1.50 +CM2 C18 C39 H391 108.657 1.50 +CM2 C18 C39 H392 108.657 1.50 +CM2 C40 C39 H391 108.413 1.50 +CM2 C40 C39 H392 108.413 1.50 +CM2 H391 C39 H392 107.655 1.50 +CM2 C39 C40 C41 113.403 3.00 +CM2 C39 C40 H401 108.381 1.50 +CM2 C39 C40 H402 108.381 1.50 +CM2 C41 C40 H401 108.819 1.50 +CM2 C41 C40 H402 108.819 1.50 +CM2 H401 C40 H402 107.566 1.82 +CM2 C40 C41 C42 113.694 1.50 +CM2 C40 C41 H411 108.993 1.92 +CM2 C40 C41 H412 108.993 1.92 +CM2 C42 C41 H411 108.518 1.50 +CM2 C42 C41 H412 108.518 1.50 +CM2 H411 C41 H412 107.958 2.23 +CM2 C41 C42 N43 111.397 3.00 +CM2 C41 C42 H421 109.148 1.50 +CM2 C41 C42 H422 109.148 1.50 +CM2 N43 C42 H421 109.302 1.50 +CM2 N43 C42 H422 109.302 1.50 +CM2 H421 C42 H422 108.421 1.50 +CM2 C42 N43 O44 118.750 3.00 +CM2 C42 N43 C45 112.626 3.00 +CM2 O44 N43 C45 118.750 3.00 +CM2 N43 C45 O46 109.808 3.00 +CM2 N43 C45 C47 111.101 3.00 +CM2 N43 C45 H45 109.064 1.50 +CM2 O46 C45 C47 109.609 3.00 +CM2 O46 C45 H45 107.198 1.59 +CM2 C47 C45 H45 108.995 1.50 +CM2 C45 C47 C48 125.536 3.00 +CM2 C45 C47 H47 117.012 3.00 +CM2 C48 C47 H47 117.452 3.00 +CM2 C47 C48 C49 125.671 3.00 +CM2 C47 C48 H48 117.424 3.00 +CM2 C49 C48 H48 116.905 3.00 +CM2 C48 C49 C50 114.050 3.00 +CM2 C48 C49 H491 108.809 1.50 +CM2 C48 C49 H492 108.809 1.50 +CM2 C50 C49 H491 108.792 1.50 +CM2 C50 C49 H492 108.792 1.50 +CM2 H491 C49 H492 107.682 2.95 +CM2 C49 C50 C51 114.630 3.00 +CM2 C49 C50 H501 108.616 1.50 +CM2 C49 C50 H502 108.616 1.50 +CM2 C51 C50 H501 108.648 1.50 +CM2 C51 C50 H502 108.648 1.50 +CM2 H501 C50 H502 107.566 1.82 +CM2 C50 C51 C52 114.444 3.00 +CM2 C50 C51 H511 108.648 1.50 +CM2 C50 C51 H512 108.648 1.50 +CM2 C52 C51 H511 108.648 1.50 +CM2 C52 C51 H512 108.648 1.50 +CM2 H511 C51 H512 107.566 1.82 +CM2 C51 C52 C53 114.444 3.00 +CM2 C51 C52 H521 108.648 1.50 +CM2 C51 C52 H522 108.648 1.50 +CM2 C53 C52 H521 108.648 1.50 +CM2 C53 C52 H522 108.648 1.50 +CM2 H521 C52 H522 107.566 1.82 +CM2 C52 C53 C54 112.409 2.83 +CM2 C52 C53 H531 108.648 1.50 +CM2 C52 C53 H532 108.648 1.50 +CM2 C54 C53 H531 109.158 1.50 +CM2 C54 C53 H532 109.158 1.50 +CM2 H531 C53 H532 107.566 1.82 +CM2 C53 C54 C55 114.806 3.00 +CM2 C53 C54 H541 108.817 1.50 +CM2 C53 C54 H542 108.817 1.50 +CM2 C55 C54 H541 108.472 1.50 +CM2 C55 C54 H542 108.472 1.50 +CM2 H541 C54 H542 107.541 1.92 +CM2 C54 C55 O56 118.251 3.00 +CM2 C54 C55 O57 118.251 3.00 +CM2 O56 C55 O57 123.498 1.82 +CM2 O36 FE O2 90.0 5.746 +CM2 O36 FE O44 168.663 7.281 +CM2 O36 FE O46 92.15 7.959 +CM2 O2 FE O44 90.0 5.746 +CM2 O2 FE O46 92.15 7.959 +CM2 O44 FE O46 92.15 7.959 loop_ _chem_comp_tor.comp_id @@ -567,58 +674,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CM2 var_1 O57 C55 C54 C53 179.989 20.000 3 -CM2 var_2 C55 C54 C53 C52 -179.997 20.000 3 -CM2 var_3 C54 C53 C52 C51 179.980 20.000 3 -CM2 var_4 C53 C52 C51 C50 180.000 20.000 3 -CM2 var_5 C52 C51 C50 C49 -179.980 20.000 3 -CM2 var_6 C51 C50 C49 C48 179.963 20.000 3 -CM2 var_7 C50 C49 C48 C47 127.794 20.000 1 -CM2 CONST_1 C49 C48 C47 C45 8.932 0.000 0 -CM2 var_8 C48 C47 C45 N43 121.151 20.000 1 -CM2 var_9 C47 C45 O46 FE -150.000 20.000 1 -CM2 var_10 C45 O46 FE O44 0.000 20.000 1 -CM2 var_11 C3 O2 FE O46 0.000 20.000 1 -CM2 var_12 N43 O44 FE O46 0.000 20.000 1 -CM2 var_13 N35 O36 FE O46 0.000 20.000 1 -CM2 var_14 FE O36 N35 C37 -72.053 20.000 1 -CM2 var_15 O36 N35 C34 C33 108.157 20.000 1 -CM2 var_16 N35 C34 C33 C32 81.524 20.000 3 -CM2 var_17 C34 C33 C32 C31 -62.896 20.000 3 -CM2 var_18 C33 C32 C31 C30 63.564 20.000 3 -CM2 CONST_2 O36 N35 C37 C30 180.000 0.000 0 -CM2 var_19 N35 C37 C30 N29 -53.244 20.000 3 -CM2 var_20 C37 C30 C31 C32 -80.743 20.000 3 -CM2 var_21 C37 C30 N29 C27 -95.361 20.000 3 -CM2 CONST_3 C30 N29 C27 C25 180.000 0.000 0 -CM2 var_22 N29 C27 C25 C22 -179.550 20.000 3 -CM2 var_23 C27 C25 C22 O21 110.727 20.000 3 -CM2 var_24 C25 C22 O21 C19 -133.174 20.000 1 -CM2 var_25 C22 O21 C19 O20 -1.768 20.000 1 -CM2 var_26 C47 C45 N43 C42 -120.000 20.000 1 -CM2 var_27 C45 N43 O44 FE 0.000 20.000 1 -CM2 var_28 C45 N43 C42 C41 147.819 20.000 1 -CM2 var_29 N43 C42 C41 C40 -152.576 20.000 3 -CM2 var_30 C42 C41 C40 C39 -153.181 20.000 3 -CM2 var_31 C41 C40 C39 C18 86.133 20.000 3 -CM2 var_32 C40 C39 C18 N17 29.571 20.000 3 -CM2 var_33 C39 C18 C19 O21 -14.137 20.000 3 -CM2 var_34 C39 C18 N17 C15 -88.087 20.000 3 -CM2 CONST_4 C18 N17 C15 C12 180.000 0.000 0 -CM2 var_35 N17 C15 C12 C13 -37.351 20.000 3 -CM2 var_36 C15 C12 N11 C10 90.000 20.000 3 -CM2 var_37 C15 C12 C13 O14 -120.000 20.000 3 -CM2 var_38 C12 C13 O14 C10 30.000 20.000 1 -CM2 var_39 C13 O14 C10 C8 180.000 20.000 1 -CM2 var_40 O14 C10 N11 C12 30.000 20.000 3 -CM2 var_41 O14 C10 C8 C7 -21.006 20.000 1 -CM2 CONST_5 C10 C8 C3 O2 0.000 0.000 0 -CM2 CONST_6 C8 C3 C4 C5 0.000 0.000 0 -CM2 var_42 C8 C3 O2 FE 151.771 20.000 1 -CM2 CONST_7 C10 C8 C7 C6 180.000 0.000 0 -CM2 CONST_8 C8 C7 C6 C5 0.000 0.000 0 -CM2 CONST_9 C7 C6 C5 C4 0.000 0.000 0 -CM2 CONST_10 C6 C5 C4 C3 0.000 0.000 0 +CM2 sp3_sp3_1 C12 C13 O14 C10 -60.000 10.0 3 +CM2 sp2_sp2_1 O16 C15 N17 C18 0.000 5.0 2 +CM2 sp2_sp3_1 C15 N17 C18 C19 0.000 20.0 6 +CM2 sp2_sp3_2 O20 C19 C18 N17 0.000 20.0 6 +CM2 sp3_sp3_2 N17 C18 C39 C40 180.000 10.0 3 +CM2 sp2_sp2_2 C18 C19 O21 C22 180.000 5.0 2 +CM2 sp2_sp3_3 C25 C22 O21 C19 180.000 20.0 3 +CM2 sp3_sp3_3 O21 C22 C25 C27 180.000 10.0 3 +CM2 const_0 O2 C3 C4 C5 180.000 0.0 1 +CM2 const_1 O2 C3 C8 C7 180.000 0.0 1 +CM2 sp2_sp3_4 O28 C27 C25 C22 120.000 20.0 6 +CM2 sp2_sp2_3 C25 C27 N29 C30 180.000 5.0 2 +CM2 sp2_sp3_5 C27 N29 C30 C31 0.000 20.0 6 +CM2 sp3_sp3_4 N29 C30 C31 C32 180.000 10.0 3 +CM2 sp2_sp3_6 N35 C37 C30 N29 0.000 20.0 6 +CM2 sp3_sp3_5 C30 C31 C32 C33 180.000 10.0 3 +CM2 sp3_sp3_6 C31 C32 C33 C34 180.000 10.0 3 +CM2 sp3_sp3_7 C32 C33 C34 N35 180.000 10.0 3 +CM2 sp2_sp3_7 O36 N35 C34 C33 120.000 20.0 6 +CM2 sp2_sp2_4 C30 C37 N35 C34 180.000 5.0 2 +CM2 const_2 C3 C4 C5 C6 0.000 0.0 1 +CM2 sp3_sp3_8 C18 C39 C40 C41 180.000 10.0 3 +CM2 sp3_sp3_9 C39 C40 C41 C42 180.000 10.0 3 +CM2 sp3_sp3_10 C40 C41 C42 N43 180.000 10.0 3 +CM2 sp3_sp3_11 C41 C42 N43 O44 -60.000 10.0 3 +CM2 sp3_sp3_12 O46 C45 N43 C42 -60.000 10.0 3 +CM2 sp2_sp3_8 C48 C47 C45 N43 0.000 20.0 6 +CM2 const_3 C4 C5 C6 C7 0.000 0.0 1 +CM2 sp2_sp2_5 C45 C47 C48 C49 180.000 5.0 2 +CM2 sp2_sp3_9 C47 C48 C49 C50 120.000 20.0 6 +CM2 sp3_sp3_13 C48 C49 C50 C51 180.000 10.0 3 +CM2 sp3_sp3_14 C49 C50 C51 C52 180.000 10.0 3 +CM2 sp3_sp3_15 C50 C51 C52 C53 180.000 10.0 3 +CM2 sp3_sp3_16 C51 C52 C53 C54 180.000 10.0 3 +CM2 sp3_sp3_17 C52 C53 C54 C55 180.000 10.0 3 +CM2 sp2_sp3_10 O56 C55 C54 C53 120.000 20.0 6 +CM2 const_4 C5 C6 C7 C8 0.000 0.0 1 +CM2 const_5 C6 C7 C8 C3 0.000 0.0 1 +CM2 sp2_sp3_11 C3 C8 C10 N11 150.000 20.0 6 +CM2 sp3_sp3_18 C8 C10 O14 C13 60.000 10.0 3 +CM2 sp3_sp3_19 C8 C10 N11 C12 -60.000 10.0 3 +CM2 sp3_sp3_20 C15 C12 N11 C10 180.000 10.0 3 +CM2 sp3_sp3_21 C15 C12 C13 O14 -60.000 10.0 3 +CM2 sp2_sp3_12 O16 C15 C12 N11 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -628,77 +727,96 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CM2 chir_01 C10 C8 N11 O14 negativ . . . . . -CM2 chir_02 C12 N11 C13 C15 negativ . . . . . -CM2 chir_03 C18 N17 C19 C39 positiv . . . . . -CM2 chir_04 C30 N29 C31 C37 negativ . . . . . -CM2 chir_05 N43 C42 O44 C45 positiv . . . . . -CM2 chir_06 C45 N43 O46 C47 negativ . . . . . -CM2 chir_07 FE O46 . O36 cross4 O44 O2 . . . +CM2 chir_1 C10 O14 N11 C8 positive +CM2 chir_2 C12 N11 C15 C13 positive +CM2 chir_3 C18 N17 C19 C39 positive +CM2 chir_4 C30 N29 C37 C31 positive +CM2 chir_5 C45 O46 N43 C47 positive +CM2 chir_6 N43 O44 C45 C42 both +CM2 chir_7 N11 C10 C12 H11 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CM2 plan-1 C3 0.020 -CM2 plan-1 O2 0.020 -CM2 plan-1 C4 0.020 -CM2 plan-1 C8 0.020 -CM2 plan-1 C5 0.020 -CM2 plan-1 C6 0.020 -CM2 plan-1 C7 0.020 -CM2 plan-1 H4 0.020 -CM2 plan-1 H5 0.020 -CM2 plan-1 H6 0.020 -CM2 plan-1 H7 0.020 -CM2 plan-1 C10 0.020 -CM2 plan-2 N11 0.020 -CM2 plan-2 C10 0.020 -CM2 plan-2 C12 0.020 -CM2 plan-2 H11 0.020 -CM2 plan-3 C15 0.020 -CM2 plan-3 C12 0.020 -CM2 plan-3 O16 0.020 -CM2 plan-3 N17 0.020 -CM2 plan-3 H17 0.020 -CM2 plan-4 N17 0.020 -CM2 plan-4 C15 0.020 -CM2 plan-4 C18 0.020 -CM2 plan-4 H17 0.020 -CM2 plan-5 C19 0.020 -CM2 plan-5 C18 0.020 -CM2 plan-5 O20 0.020 -CM2 plan-5 O21 0.020 -CM2 plan-6 C27 0.020 -CM2 plan-6 C25 0.020 -CM2 plan-6 O28 0.020 -CM2 plan-6 N29 0.020 -CM2 plan-6 H29 0.020 -CM2 plan-7 N29 0.020 -CM2 plan-7 C27 0.020 -CM2 plan-7 C30 0.020 -CM2 plan-7 H29 0.020 -CM2 plan-8 N35 0.020 -CM2 plan-8 C34 0.020 -CM2 plan-8 O36 0.020 -CM2 plan-8 C37 0.020 -CM2 plan-9 C37 0.020 -CM2 plan-9 C30 0.020 -CM2 plan-9 N35 0.020 -CM2 plan-9 O38 0.020 +CM2 plan-1 C10 0.020 +CM2 plan-1 C3 0.020 +CM2 plan-1 C4 0.020 +CM2 plan-1 C5 0.020 +CM2 plan-1 C6 0.020 +CM2 plan-1 C7 0.020 +CM2 plan-1 C8 0.020 +CM2 plan-1 H4 0.020 +CM2 plan-1 H5 0.020 +CM2 plan-1 H6 0.020 +CM2 plan-1 H7 0.020 +CM2 plan-1 O2 0.020 +CM2 plan-2 C12 0.020 +CM2 plan-2 C15 0.020 +CM2 plan-2 N17 0.020 +CM2 plan-2 O16 0.020 +CM2 plan-3 C15 0.020 +CM2 plan-3 C18 0.020 +CM2 plan-3 H17 0.020 +CM2 plan-3 N17 0.020 +CM2 plan-4 C18 0.020 +CM2 plan-4 C19 0.020 +CM2 plan-4 O20 0.020 +CM2 plan-4 O21 0.020 +CM2 plan-5 C25 0.020 +CM2 plan-5 C27 0.020 +CM2 plan-5 N29 0.020 +CM2 plan-5 O28 0.020 +CM2 plan-6 C27 0.020 +CM2 plan-6 C30 0.020 +CM2 plan-6 H29 0.020 +CM2 plan-6 N29 0.020 +CM2 plan-7 C34 0.020 +CM2 plan-7 C37 0.020 +CM2 plan-7 N35 0.020 +CM2 plan-7 O36 0.020 +CM2 plan-8 C30 0.020 +CM2 plan-8 C37 0.020 +CM2 plan-8 N35 0.020 +CM2 plan-8 O38 0.020 +CM2 plan-9 C45 0.020 +CM2 plan-9 C47 0.020 +CM2 plan-9 C48 0.020 +CM2 plan-9 H47 0.020 CM2 plan-10 C47 0.020 -CM2 plan-10 C45 0.020 CM2 plan-10 C48 0.020 -CM2 plan-10 H47 0.020 CM2 plan-10 C49 0.020 CM2 plan-10 H48 0.020 -CM2 plan-11 C55 0.020 CM2 plan-11 C54 0.020 +CM2 plan-11 C55 0.020 CM2 plan-11 O56 0.020 CM2 plan-11 O57 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CM2 ring-1 C10 NO +CM2 ring-1 N11 NO +CM2 ring-1 C12 NO +CM2 ring-1 C13 NO +CM2 ring-1 O14 NO +CM2 ring-2 C3 YES +CM2 ring-2 C4 YES +CM2 ring-2 C5 YES +CM2 ring-2 C6 YES +CM2 ring-2 C7 YES +CM2 ring-2 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CM2 acedrg 300 'dictionary generator' +CM2 'acedrg_database' 12 'data source' +CM2 rdkit 2019.09.1 'Chemoinformatics tool' +CM2 servalcat 0.4.88 'optimization tool' +CM2 metalCoord 0.1.47 'metal coordination analysis' diff --git a/c/CMH.cif b/c/CMH.cif index fde0c8ac85..d34134976f 100644 --- a/c/CMH.cif +++ b/c/CMH.cif @@ -7,64 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CMH CMH "S-(METHYLMERCURY)-L-CYSTEINE" peptide 18 9 . +CMH CMH S-(METHYLMERCURY)-L-CYSTEINE peptide 17 8 . data_comp_CMH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CMH N N NT3 1 -1.471 -0.634 1.801 -CMH CA C CH1 0 -2.219 0.295 0.909 -CMH C C C 0 -3.657 -0.216 0.718 -CMH O O O 0 -3.806 -1.435 0.476 -CMH OXT O OC -1 -4.578 0.626 0.817 -CMH CB C CH2 0 -1.509 0.466 -0.421 -CMH SG S S2 0 0.070 1.356 -0.311 -CMH CM C CH3 0 2.446 -1.954 -1.830 -CMH HG HG HG 0 1.386 -0.330 -1.102 -CMH H H H 0 -0.624 -0.344 1.908 -CMH H2 H H 0 -1.460 -1.462 1.444 -CMH H3 H H 0 -1.873 -0.668 2.608 -CMH HA H H 0 -2.258 1.178 1.357 -CMH HB2 H H 0 -2.098 0.951 -1.035 -CMH HB3 H H 0 -1.340 -0.420 -0.805 -CMH HM1 H H 0 2.910 -2.389 -1.099 -CMH HM2 H H 0 3.089 -1.651 -2.487 -CMH HM3 H H 0 1.833 -2.580 -2.241 +CMH HG HG HG HG 2.00 7.412 -31.092 -28.971 +CMH N N N NT3 1 9.026 -28.225 -30.028 +CMH CA CA C CH1 0 9.194 -27.836 -28.598 +CMH C C C C 0 7.826 -27.800 -27.886 +CMH O O O O 0 6.960 -28.633 -28.244 +CMH OXT OXT O OC -1 7.677 -26.936 -26.994 +CMH CB CB C CH2 0 10.190 -28.754 -27.882 +CMH SG SG S S1 -1 9.704 -30.496 -27.877 +CMH CM CM C CH3 -1 5.621 -31.476 -29.959 +CMH H H H H 0 9.817 -28.183 -30.461 +CMH H2 H2 H H 0 8.451 -27.658 -30.429 +CMH H3 H3 H H 0 8.697 -29.061 -30.094 +CMH HA HA H H 0 9.577 -26.923 -28.576 +CMH HB2 HB2 H H 0 10.292 -28.457 -26.961 +CMH HB3 HB3 H H 0 11.060 -28.676 -28.311 +CMH HM1 HM1 H H 0 4.892 -31.290 -29.388 +CMH HM2 HM2 H H 0 5.597 -32.386 -30.214 +CMH HM3 HM3 H H 0 5.565 -30.933 -30.730 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CMH N N(CCCH)(H)3 +CMH CA C(CHHS)(NH3)(COO)(H) +CMH C C(CCHN)(O)2 +CMH O O(CCO) +CMH OXT O(CCO) +CMH CB C(CCHN)(H)2(S) +CMH SG S(CCHH) +CMH CM C(H)3 +CMH H H(NCHH) +CMH H2 H(NCHH) +CMH H3 H(NCHH) +CMH HA H(CCCN) +CMH HB2 H(CCHS) +CMH HB3 H(CCHS) +CMH HM1 H(CHH) +CMH HM2 H(CHH) +CMH HM3 H(CHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.aromatic +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd +CMH SG HG SING n 2.54 0.13 2.54 0.13 +CMH CM HG SING n 2.08 0.06 2.08 0.06 CMH N CA SINGLE n 1.487 0.0100 1.487 0.0100 CMH CA C SINGLE n 1.538 0.0113 1.538 0.0113 -CMH CA CB SINGLE n 1.516 0.0152 1.516 0.0152 +CMH CA CB SINGLE n 1.520 0.0170 1.520 0.0170 CMH C O DOUBLE n 1.251 0.0183 1.251 0.0183 CMH C OXT SINGLE n 1.251 0.0183 1.251 0.0183 -CMH CB SG SINGLE n 1.817 0.0178 1.817 0.0178 -CMH SG HG SINGLE n 2.508 0.1490 2.508 0.1490 -CMH CM HG SINGLE n 2.074 0.0172 2.074 0.0172 -CMH N H SINGLE n 1.036 0.0160 0.902 0.0102 -CMH N H2 SINGLE n 1.036 0.0160 0.902 0.0102 -CMH N H3 SINGLE n 1.036 0.0160 0.902 0.0102 -CMH CA HA SINGLE n 1.089 0.0100 0.991 0.0200 -CMH CB HB2 SINGLE n 1.089 0.0100 0.980 0.0104 -CMH CB HB3 SINGLE n 1.089 0.0100 0.980 0.0104 -CMH CM HM1 SINGLE n 1.089 0.0100 0.968 0.0164 -CMH CM HM2 SINGLE n 1.089 0.0100 0.968 0.0164 -CMH CM HM3 SINGLE n 1.089 0.0100 0.968 0.0164 +CMH CB SG SINGLE n 1.804 0.0166 1.804 0.0166 +CMH N H SINGLE n 1.018 0.0520 0.902 0.0102 +CMH N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +CMH N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +CMH CA HA SINGLE n 1.092 0.0100 0.991 0.0200 +CMH CB HB2 SINGLE n 1.092 0.0100 0.973 0.0153 +CMH CB HB3 SINGLE n 1.092 0.0100 0.973 0.0153 +CMH CM HM1 SINGLE n 1.092 0.0100 0.945 0.0129 +CMH CM HM2 SINGLE n 1.092 0.0100 0.945 0.0129 +CMH CM HM3 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -73,6 +96,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CMH HG SG CB 109.47 5.0 +CMH HG CM HM1 109.47 5.0 +CMH HG CM HM2 109.47 5.0 +CMH HG CM HM3 109.47 5.0 CMH CA N H 109.684 2.12 CMH CA N H2 109.684 2.12 CMH CA N H3 109.684 2.12 @@ -80,28 +107,24 @@ CMH H N H2 109.032 3.00 CMH H N H3 109.032 3.00 CMH H2 N H3 109.032 3.00 CMH N CA C 109.504 1.50 -CMH N CA CB 110.808 1.50 +CMH N CA CB 109.967 1.50 CMH N CA HA 107.886 1.50 -CMH C CA CB 111.336 3.00 +CMH C CA CB 111.071 3.00 CMH C CA HA 108.362 1.50 -CMH CB CA HA 108.418 1.85 +CMH CB CA HA 107.420 2.44 CMH CA C O 117.126 1.50 CMH CA C OXT 117.126 1.50 CMH O C OXT 125.747 1.50 -CMH CA CB SG 114.590 3.00 -CMH CA CB HB2 108.858 1.50 -CMH CA CB HB3 108.858 1.50 -CMH SG CB HB2 108.576 1.50 -CMH SG CB HB3 108.576 1.50 -CMH HB2 CB HB3 107.951 2.75 -CMH CB SG HG 99.000 3.00 -CMH HG CM HM1 109.503 1.50 -CMH HG CM HM2 109.503 1.50 -CMH HG CM HM3 109.503 1.50 -CMH HM1 CM HM2 109.870 3.00 -CMH HM1 CM HM3 109.870 3.00 -CMH HM2 CM HM3 109.870 3.00 -CMH SG HG CM 180.000 5.00 +CMH CA CB SG 111.526 2.43 +CMH CA CB HB2 109.578 1.50 +CMH CA CB HB3 109.578 1.50 +CMH SG CB HB2 109.084 1.50 +CMH SG CB HB3 109.084 1.50 +CMH HB2 CB HB3 109.163 3.00 +CMH HM1 CM HM2 109.471 3.00 +CMH HM1 CM HM3 109.471 3.00 +CMH HM2 CM HM3 109.471 3.00 +CMH SG HG CM 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -113,12 +136,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CMH chi1 N CA CB SG -60.000 10.0 3 -CMH sp3_sp3_1 C CA N H 180.000 10.0 3 -CMH sp3_sp3_19 CA CB SG HG 180.000 10.0 3 -CMH sp3_sp3_23 HM1 CM HG SG 180.000 10.0 3 -CMH sp2_sp3_1 O C CA N 0.000 10.0 6 -CMH sp3_sp3_22 CM HG SG CB 180.000 10.0 3 +CMH chi1 N CA CB SG -60.000 10.0 3 +CMH sp3_sp3_1 C CA N H 180.000 10.0 3 +CMH sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -128,7 +148,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CMH chir_1 CA N CB C negative +CMH chir_1 CA N CB C positive loop_ _chem_comp_plane_atom.comp_id @@ -141,26 +161,12 @@ CMH plan-1 O 0.020 CMH plan-1 OXT 0.020 loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CMH SMILES ACDLabs 10.04 "O=C(O)C(N)CS[Hg]C" -CMH SMILES_CANONICAL CACTVS 3.341 "C[Hg]SC[C@H](N)C(O)=O" -CMH SMILES CACTVS 3.341 "C[Hg]SC[CH](N)C(O)=O" -CMH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[Hg]SC[C@@H](C(=O)O)N" -CMH SMILES "OpenEye OEToolkits" 1.5.0 "C[Hg]SCC(C(=O)O)N" -CMH InChI InChI 1.03 "InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/p-1/t2-;;/m0../s1" -CMH InChIKey InChI 1.03 OMYFBIZVJYGJJA-JIZZDEOASA-M - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CMH acedrg 271 "dictionary generator" -CMH acedrg_database 12 "data source" -CMH rdkit 2019.09.1 "Chemoinformatics tool" -CMH refmac5 5.8.0405 "optimization tool" -CMH servalcat 0.3.9 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CMH acedrg 300 'dictionary generator' +CMH 'acedrg_database' 12 'data source' +CMH rdkit 2019.09.1 'Chemoinformatics tool' +CMH servalcat 0.4.88 'optimization tool' +CMH metalCoord 0.1.47 'metal coordination analysis' diff --git a/c/CN1.cif b/c/CN1.cif index fc45c913e9..8211072c5e 100644 --- a/c/CN1.cif +++ b/c/CN1.cif @@ -7,42 +7,43 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CN1 CN1 'OXO-IRON CLUSTER 2 ' NON-POLYMER 24 15 . +CN1 CN1 "OXO-IRON CLUSTER 2" NON-POLYMER 21 12 . data_comp_CN1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CN1 O2U O OH1 0.000 0.000 0.000 0.000 -CN1 H2U H H 0.000 0.761 -0.349 -0.439 -CN1 FE2 FE FE 0.000 -1.306 -1.144 0.435 -CN1 O2A O OH1 0.000 -2.612 -2.289 0.870 -CN1 H2A H H 0.000 -2.491 -3.199 0.644 -CN1 O2B O OH1 0.000 -0.363 -2.490 -0.275 -CN1 H2B H H 0.000 0.480 -2.285 -0.653 -CN1 O23 O O 0.000 -2.248 0.201 1.146 -CN1 O3U O O2 0.000 -2.801 1.128 1.818 -CN1 FE3 FE FE 0.000 -3.526 0.995 0.186 -CN1 O3A O OH1 0.000 -4.631 2.265 -0.405 -CN1 H3A H H 0.000 -5.472 2.345 0.018 -CN1 O3B O OH1 0.000 -2.431 1.090 -1.227 -CN1 H3B H H 0.000 -2.672 1.675 -1.930 -CN1 O13 O O2 0.000 -4.270 -0.488 -0.482 -CN1 FE1 FE FE 0.000 -6.034 -0.353 -0.203 -CN1 O1U O OH1 0.000 -6.164 0.786 -1.577 -CN1 H1U H H 0.000 -5.371 1.002 -2.045 -CN1 O1A O OH1 0.000 -6.211 -2.113 -0.477 -CN1 H1A H H 0.000 -5.430 -2.607 -0.675 -CN1 O1B O OH1 0.000 -5.724 0.268 1.448 -CN1 H1B H H 0.000 -4.823 0.357 1.723 -CN1 O12 O OH1 0.000 -7.796 -0.218 0.077 -CN1 H12 H H 0.000 -8.312 -1.008 0.018 +CN1 FE1 FE1 FE FE 6.00 16.701 -32.863 -12.768 +CN1 FE2 FE2 FE FE 4.00 14.629 -34.873 -15.745 +CN1 FE3 FE3 FE FE 6.00 13.381 -33.187 -13.074 +CN1 O3A O3A O O -1 12.088 -31.622 -13.276 +CN1 O3B O3B O O -1 12.789 -33.429 -11.137 +CN1 O3U O3U O O -1 12.207 -34.312 -14.261 +CN1 O23 O23 O O -1 13.223 -33.570 -15.044 +CN1 O13 O13 O O -2 14.915 -31.877 -12.772 +CN1 O12 O12 O O -1 16.647 -32.963 -14.805 +CN1 O1A O1A O O -1 17.686 -31.080 -12.882 +CN1 O1B O1B O O -1 18.487 -33.849 -12.766 +CN1 O1U O1U O O -1 16.753 -32.762 -10.731 +CN1 O2A O2A O O -1 14.393 -34.117 -17.625 +CN1 O2B O2B O O -1 13.172 -36.253 -16.116 +CN1 O2U O2U O O -1 16.039 -36.171 -16.444 +CN1 H3A H3A H H 0 11.276 -31.921 -13.314 +CN1 H3B H3B H H 0 11.928 -33.515 -11.107 +CN1 H12 H12 H H 0 15.875 -32.689 -15.087 +CN1 H1A H1A H H 0 17.111 -30.437 -12.964 +CN1 H1B H1B H H 0 18.345 -34.702 -12.726 +CN1 H1U H1U H H 0 15.944 -32.750 -10.422 +CN1 H2A H2A H H 0 13.549 -34.070 -17.814 +CN1 H2B H2B H H 0 12.489 -35.862 -16.478 +CN1 H2U H2U H H 0 15.649 -36.844 -16.825 loop_ _chem_comp_tree.comp_id @@ -51,64 +52,91 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type CN1 O2U n/a FE2 START -CN1 H2U O2U . . +CN1 H2U O2U . . CN1 FE2 O2U O23 . CN1 O2A FE2 H2A . -CN1 H2A O2A . . +CN1 H2A O2A . . CN1 O2B FE2 H2B . -CN1 H2B O2B . . +CN1 H2B O2B . . CN1 O23 FE2 FE3 . -CN1 O3U O23 . . +CN1 O3U O23 . . CN1 FE3 O23 O13 . CN1 O3A FE3 H3A . -CN1 H3A O3A . . +CN1 H3A O3A . . CN1 O3B FE3 H3B . -CN1 H3B O3B . . +CN1 H3B O3B . . CN1 O13 FE3 FE1 . CN1 FE1 O13 O12 . CN1 O1U FE1 H1U . -CN1 H1U O1U . . +CN1 H1U O1U . . CN1 O1A FE1 H1A . -CN1 H1A O1A . . +CN1 H1A O1A . . CN1 O1B FE1 H1B . -CN1 H1B O1B . . +CN1 H1B O1B . . CN1 O12 FE1 H12 . -CN1 H12 O12 . END -CN1 FE3 O3U . ADD +CN1 H12 O12 . END +CN1 FE3 O3U . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CN1 O3A O(H) +CN1 O3B O(H) +CN1 O3U O(O) +CN1 O23 O(O) +CN1 O13 O +CN1 O12 O(H) +CN1 O1A O(H) +CN1 O1B O(H) +CN1 O1U O(H) +CN1 O2A O(H) +CN1 O2B O(H) +CN1 O2U O(H) +CN1 H3A H(O) +CN1 H3B H(O) +CN1 H12 H(O) +CN1 H1A H(O) +CN1 H1B H(O) +CN1 H1U H(O) +CN1 H2A H(O) +CN1 H2B H(O) +CN1 H2U H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CN1 FE1 O13 single 1.870 0.020 1.870 0.020 -CN1 O12 FE1 single 1.970 0.020 1.970 0.020 -CN1 O1A FE1 single 1.970 0.020 1.970 0.020 -CN1 O1B FE1 single 1.970 0.020 1.970 0.020 -CN1 O1U FE1 single 1.970 0.020 1.970 0.020 -CN1 O23 FE2 single 2.040 0.020 2.040 0.020 -CN1 O2A FE2 single 1.970 0.020 1.970 0.020 -CN1 O2B FE2 single 1.970 0.020 1.970 0.020 -CN1 FE2 O2U single 1.970 0.020 1.970 0.020 -CN1 O3A FE3 single 1.970 0.020 1.970 0.020 -CN1 O3B FE3 single 1.970 0.020 1.970 0.020 -CN1 FE3 O3U single 1.870 0.020 1.870 0.020 -CN1 FE3 O23 single 2.040 0.020 2.040 0.020 -CN1 O13 FE3 single 1.870 0.020 1.870 0.020 -CN1 H3A O3A single 0.970 0.012 0.967 0.020 -CN1 H3B O3B single 0.970 0.012 0.967 0.020 -CN1 O3U O23 single 1.174 0.020 1.174 0.020 -CN1 H12 O12 single 0.970 0.012 0.967 0.020 -CN1 H1A O1A single 0.970 0.012 0.967 0.020 -CN1 H1B O1B single 0.970 0.012 0.967 0.020 -CN1 H1U O1U single 0.970 0.012 0.967 0.020 -CN1 H2A O2A single 0.970 0.012 0.967 0.020 -CN1 H2B O2B single 0.970 0.012 0.967 0.020 -CN1 H2U O2U single 0.970 0.012 0.967 0.020 +CN1 FE1 O13 SING n 2.04 0.08 2.04 0.08 +CN1 FE1 O12 SING n 2.04 0.08 2.04 0.08 +CN1 FE1 O1A SING n 2.04 0.08 2.04 0.08 +CN1 FE1 O1B SING n 2.04 0.08 2.04 0.08 +CN1 FE1 O1U SING n 2.04 0.08 2.04 0.08 +CN1 FE2 O23 SING n 2.04 0.08 2.04 0.08 +CN1 FE2 O2A SING n 2.04 0.08 2.04 0.08 +CN1 FE2 O2B SING n 2.04 0.08 2.04 0.08 +CN1 FE2 O2U SING n 2.04 0.08 2.04 0.08 +CN1 FE3 O3A SING n 2.04 0.08 2.04 0.08 +CN1 FE3 O3B SING n 2.04 0.08 2.04 0.08 +CN1 FE3 O3U SING n 2.04 0.08 2.04 0.08 +CN1 FE3 O23 SING n 2.04 0.08 2.04 0.08 +CN1 FE3 O13 SING n 2.04 0.08 2.04 0.08 +CN1 O3U O23 SINGLE n 1.477 0.0200 1.477 0.0200 +CN1 O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O12 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O1A H1A SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O1U H1U SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O2A H2A SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 +CN1 O2U H2U SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -117,84 +145,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CN1 H2U O2U FE2 120.000 3.000 -CN1 O2U FE2 O2A 180.000 3.000 -CN1 O2U FE2 O2B 90.000 3.000 -CN1 O2U FE2 O23 90.000 3.000 -CN1 O2A FE2 O2B 90.000 3.000 -CN1 O2A FE2 O23 90.000 3.000 -CN1 O2B FE2 O23 180.000 3.000 -CN1 FE2 O2A H2A 120.000 3.000 -CN1 FE2 O2B H2B 120.000 3.000 -CN1 FE2 O23 O3U 120.000 3.000 -CN1 FE2 O23 FE3 120.000 3.000 -CN1 O3U O23 FE3 64.725 3.000 -CN1 O23 O3U FE3 80.658 3.000 -CN1 O23 FE3 O3A 90.000 3.000 -CN1 O23 FE3 O3B 90.000 3.000 -CN1 O23 FE3 O13 90.000 3.000 -CN1 O23 FE3 O3U 34.618 3.000 -CN1 O3A FE3 O3B 90.000 3.000 -CN1 O3A FE3 O13 90.000 3.000 -CN1 O3B FE3 O13 90.000 3.000 -CN1 O3A FE3 O3U 90.000 3.000 -CN1 O3B FE3 O3U 90.000 3.000 -CN1 O13 FE3 O3U 90.000 3.000 -CN1 FE3 O3A H3A 120.000 3.000 -CN1 FE3 O3B H3B 120.000 3.000 -CN1 FE3 O13 FE1 120.000 3.000 -CN1 O13 FE1 O1U 90.000 3.000 -CN1 O13 FE1 O1A 90.000 3.000 -CN1 O13 FE1 O1B 90.000 3.000 -CN1 O13 FE1 O12 180.000 3.000 -CN1 O1U FE1 O1A 120.000 3.000 -CN1 O1U FE1 O1B 120.000 3.000 -CN1 O1A FE1 O1B 120.000 3.000 -CN1 O1U FE1 O12 90.000 3.000 -CN1 O1A FE1 O12 90.000 3.000 -CN1 O1B FE1 O12 90.000 3.000 -CN1 FE1 O1U H1U 120.000 3.000 -CN1 FE1 O1A H1A 120.000 3.000 -CN1 FE1 O1B H1B 120.000 3.000 -CN1 FE1 O12 H12 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -CN1 var_1 H2U O2U FE2 O2B 0.000 20.000 1 -CN1 var_2 H2A O2A FE2 O2B 0.000 20.000 1 -CN1 var_3 H2B O2B FE2 O2U 0.000 20.000 1 -CN1 var_4 O3U O23 FE2 O2U 0.000 20.000 1 -CN1 var_5 FE2 O23 O3U FE3 -179.990 20.000 1 -CN1 var_6 FE2 O23 FE3 O13 44.106 20.000 1 -CN1 var_7 O23 FE3 O3A H3A -89.925 20.000 1 -CN1 var_8 O23 FE3 O3B H3B -164.244 20.000 1 -CN1 var_9 O23 FE3 O13 FE1 130.589 20.000 1 -CN1 var_10 FE3 O13 FE1 O1A 0.000 20.000 1 -CN1 var_11 H1U O1U FE1 O13 0.000 20.000 1 -CN1 var_12 H1A O1A FE1 O13 0.000 20.000 1 -CN1 var_13 H1B O1B FE1 O13 0.000 20.000 1 -CN1 var_14 H12 O12 FE1 O1A 0.000 20.000 1 +CN1 FE1 O12 H12 109.47 5.0 +CN1 FE1 O1A H1A 109.47 5.0 +CN1 FE1 O1B H1B 109.47 5.0 +CN1 FE1 O1U H1U 109.47 5.0 +CN1 FE2 O23 O3U 109.47 5.0 +CN1 FE2 O2A H2A 109.47 5.0 +CN1 FE2 O2B H2B 109.47 5.0 +CN1 FE2 O2U H2U 109.47 5.0 +CN1 FE3 O3A H3A 109.47 5.0 +CN1 FE3 O3B H3B 109.47 5.0 +CN1 FE3 O3U O23 109.47 5.0 +CN1 FE3 O23 O3U 109.47 5.0 +CN1 O13 FE1 O12 90.016 6.122 +CN1 O13 FE1 O1A 90.016 6.122 +CN1 O13 FE1 O1B 180.0 10.177 +CN1 O13 FE1 O1U 90.016 6.122 +CN1 O12 FE1 O1A 90.016 6.122 +CN1 O12 FE1 O1B 90.016 6.122 +CN1 O12 FE1 O1U 180.0 10.177 +CN1 O1A FE1 O1B 90.016 6.122 +CN1 O1A FE1 O1U 90.016 6.122 +CN1 O1B FE1 O1U 90.016 6.122 +CN1 O2U FE2 O2A 90.016 6.122 +CN1 O2U FE2 O2B 90.016 6.122 +CN1 O2U FE2 O23 180.0 10.177 +CN1 O2A FE2 O2B 90.016 6.122 +CN1 O2A FE2 O23 90.016 6.122 +CN1 O2B FE2 O23 90.016 6.122 +CN1 O3A FE3 O3B 90.016 6.122 +CN1 O3A FE3 O3U 90.016 6.122 +CN1 O3A FE3 O23 90.016 6.122 +CN1 O3A FE3 O13 90.016 6.122 +CN1 O3B FE3 O3U 90.016 6.122 +CN1 O3B FE3 O23 180.0 10.177 +CN1 O3B FE3 O13 90.016 6.122 +CN1 O3U FE3 O23 90.016 6.122 +CN1 O3U FE3 O13 180.0 10.177 +CN1 O23 FE3 O13 90.016 6.122 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -CN1 chir_01 FE1 O13 O12 O1A cross3 O1U O1B . . . -CN1 chir_02 FE2 O2U O2A O2B cross2 . . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CN1 acedrg 300 'dictionary generator' +CN1 'acedrg_database' 12 'data source' +CN1 rdkit 2019.09.1 'Chemoinformatics tool' +CN1 servalcat 0.4.88 'optimization tool' +CN1 metalCoord 0.1.47 'metal coordination analysis' diff --git a/c/CUB.cif b/c/CUB.cif index 424b8c197e..20a642f180 100644 --- a/c/CUB.cif +++ b/c/CUB.cif @@ -7,38 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUB CUB 'CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER ' NON-POLYMER 20 11 . +CUB CUB "CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER" NON-POLYMER 18 9 . data_comp_CUB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUB OM1 O O 0.000 96.455 144.436 143.980 -CUB MO MO MO 4.000 95.822 142.902 144.015 -CUB OM2 O O2 0.000 97.006 141.839 145.204 -CUB CZ C CT 0.000 97.615 141.071 144.390 -CUB S S S2 0.000 97.095 141.349 142.783 -CUB NZ N NT 0.000 98.595 140.228 144.647 -CUB CU CU CU 1.000 98.816 138.831 143.505 -CUB C1Z C CH2 0.000 99.010 140.139 146.033 -CUB H11 H H 0.000 99.670 139.277 146.153 -CUB H12 H H 0.000 98.127 140.010 146.662 -CUB C2Z C CH2 0.000 99.686 141.301 146.410 -CUB H21 H H 0.000 100.009 141.105 147.435 -CUB H22 H H 0.000 98.914 142.073 146.414 -CUB C3Z C CH2 0.000 100.749 141.723 145.670 -CUB H31 H H 0.000 100.306 142.104 144.747 -CUB H32 H H 0.000 101.311 140.812 145.454 -CUB C4Z C CH3 0.000 101.736 142.828 146.288 -CUB H43 H H 0.000 101.204 143.726 146.506 -CUB H42 H H 0.000 102.178 142.472 147.191 -CUB H41 H H 0.000 102.517 143.059 145.600 +CUB CU CU CU CU 1.00 98.592 139.815 142.586 +CUB MO MO MO MO 5.00 95.794 141.514 143.232 +CUB C3Z C3Z C CH2 0 101.304 141.122 145.909 +CUB C2Z C2Z C CH2 0 99.820 141.208 146.282 +CUB C1Z C1Z C CH2 0 98.853 140.454 145.371 +CUB NZ NZ N N -1 98.593 141.150 144.115 +CUB S S S S1 -1 97.621 142.685 142.356 +CUB CZ CZ C C -1 97.668 142.077 143.895 +CUB OM2 OM2 O OC -1 96.842 142.436 144.711 +CUB C4Z C4Z C CH3 0 102.240 141.917 146.805 +CUB OM1 OM1 O O -2 95.596 141.555 145.191 +CUB H31 H31 H H 0 101.417 141.438 144.987 +CUB H32 H32 H H 0 101.580 140.181 145.931 +CUB H21 H21 H H 0 99.539 142.149 146.283 +CUB H22 H22 H H 0 99.693 140.860 147.192 +CUB H11 H11 H H 0 98.005 140.319 145.844 +CUB H12 H12 H H 0 99.215 139.565 145.173 +CUB H41 H41 H H 0 103.160 141.795 146.503 +CUB H42 H42 H H 0 102.158 141.604 147.726 +CUB H43 H43 H H 0 102.008 142.864 146.762 loop_ _chem_comp_tree.comp_id @@ -46,59 +47,83 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -CUB OM1 n/a MO START -CUB MO OM1 OM2 . -CUB OM2 MO CZ . -CUB CZ OM2 NZ . -CUB S CZ . . -CUB NZ CZ C1Z . -CUB CU NZ . . -CUB C1Z NZ C2Z . -CUB H11 C1Z . . -CUB H12 C1Z . . +CUB OM1 n/a MO START +CUB MO OM1 OM2 . +CUB OM2 MO CZ . +CUB CZ OM2 NZ . +CUB S CZ . . +CUB NZ CZ C1Z . +CUB CU NZ . . +CUB C1Z NZ C2Z . +CUB H11 C1Z . . +CUB H12 C1Z . . CUB C2Z C1Z C3Z . -CUB H21 C2Z . . -CUB H22 C2Z . . +CUB H21 C2Z . . +CUB H22 C2Z . . CUB C3Z C2Z C4Z . -CUB H31 C3Z . . -CUB H32 C3Z . . +CUB H31 C3Z . . +CUB H32 C3Z . . CUB C4Z C3Z H41 . -CUB H43 C4Z . . -CUB H42 C4Z . . -CUB H41 C4Z . END -CUB MO S . ADD -CUB MO CZ . ADD +CUB H43 C4Z . . +CUB H42 C4Z . . +CUB H41 C4Z . END +CUB MO S . ADD +CUB MO CZ . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUB C3Z C(CCHH)(CH3)(H)2 +CUB C2Z C(CCHH)(CHHN)(H)2 +CUB C1Z C(CCHH)(NC)(H)2 +CUB NZ N(CCHH)(COS) +CUB S S(CNO) +CUB CZ C(NC)(O)(S) +CUB OM2 O(CNS) +CUB C4Z C(CCHH)(H)3 +CUB OM1 O +CUB H31 H(CCCH) +CUB H32 H(CCCH) +CUB H21 H(CCCH) +CUB H22 H(CCCH) +CUB H11 H(CCHN) +CUB H12 H(CCHN) +CUB H41 H(CCHH) +CUB H42 H(CCHH) +CUB H43 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUB C3Z C2Z single 1.524 0.020 1.524 0.020 -CUB C4Z C3Z single 1.513 0.020 1.513 0.020 -CUB H31 C3Z single 1.089 0.010 0.989 0.005 -CUB H32 C3Z single 1.089 0.010 0.989 0.005 -CUB C2Z C1Z single 1.524 0.020 1.524 0.020 -CUB H21 C2Z single 1.089 0.010 0.989 0.005 -CUB H22 C2Z single 1.089 0.010 0.989 0.005 -CUB C1Z NZ single 1.469 0.020 1.469 0.020 -CUB H11 C1Z single 1.089 0.010 0.989 0.005 -CUB H12 C1Z single 1.089 0.010 0.989 0.005 -CUB CU NZ single 2.085 0.020 2.085 0.020 -CUB NZ CZ single 1.472 0.020 1.472 0.020 -CUB MO S single 2.325 0.020 2.325 0.020 -CUB MO CZ single 2.087 0.020 2.087 0.020 -CUB OM2 MO single 1.960 0.020 1.960 0.020 -CUB MO OM1 double 1.865 0.020 1.865 0.020 -CUB S CZ single 1.762 0.020 1.762 0.020 -CUB CZ OM2 single 1.426 0.020 1.426 0.020 -CUB H41 C4Z single 1.089 0.010 0.989 0.005 -CUB H42 C4Z single 1.089 0.010 0.989 0.005 -CUB H43 C4Z single 1.089 0.010 0.989 0.005 +CUB NZ CU SING n 2.030 0.04 2.030 0.04 +CUB MO S SING n 2.310 0.04 2.310 0.04 +CUB MO CZ SING n 2.050 0.04 2.050 0.04 +CUB MO OM2 SING n 1.970 0.04 1.970 0.04 +CUB MO OM1 DOUB n 1.970 0.04 1.970 0.04 +CUB C3Z C2Z SINGLE n 1.519 0.0200 1.519 0.0200 +CUB C3Z C4Z SINGLE n 1.513 0.0200 1.513 0.0200 +CUB C2Z C1Z SINGLE n 1.524 0.0136 1.524 0.0136 +CUB C1Z NZ SINGLE n 1.454 0.0144 1.454 0.0144 +CUB NZ CZ SINGLE n 1.313 0.0200 1.313 0.0200 +CUB S CZ SINGLE n 1.674 0.0190 1.674 0.0190 +CUB CZ OM2 SINGLE n 1.229 0.0200 1.229 0.0200 +CUB C3Z H31 SINGLE n 1.092 0.0100 0.981 0.0155 +CUB C3Z H32 SINGLE n 1.092 0.0100 0.981 0.0155 +CUB C2Z H21 SINGLE n 1.092 0.0100 0.982 0.0161 +CUB C2Z H22 SINGLE n 1.092 0.0100 0.982 0.0161 +CUB C1Z H11 SINGLE n 1.092 0.0100 0.980 0.0107 +CUB C1Z H12 SINGLE n 1.092 0.0100 0.980 0.0107 +CUB C4Z H41 SINGLE n 1.092 0.0100 0.976 0.0140 +CUB C4Z H42 SINGLE n 1.092 0.0100 0.976 0.0140 +CUB C4Z H43 SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -107,47 +132,41 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUB OM1 MO OM2 90.000 3.000 -CUB OM1 MO S 90.000 3.000 -CUB OM1 MO CZ 90.000 3.000 -CUB S MO CZ 46.692 3.000 -CUB OM2 MO S 90.000 3.000 -CUB OM2 MO CZ 41.117 3.000 -CUB MO OM2 CZ 74.244 3.000 -CUB OM2 CZ S 109.500 3.000 -CUB OM2 CZ NZ 109.500 3.000 -CUB OM2 CZ MO 64.639 3.000 -CUB S CZ NZ 109.500 3.000 -CUB S CZ MO 73.778 3.000 -CUB NZ CZ MO 109.500 3.000 -CUB CZ S MO 59.530 3.000 -CUB CZ NZ CU 109.500 3.000 -CUB CZ NZ C1Z 109.500 3.000 -CUB CU NZ C1Z 109.500 3.000 -CUB NZ C1Z H11 109.470 3.000 -CUB NZ C1Z H12 109.470 3.000 -CUB NZ C1Z C2Z 109.470 3.000 -CUB H11 C1Z H12 107.900 3.000 -CUB H11 C1Z C2Z 109.470 3.000 -CUB H12 C1Z C2Z 109.470 3.000 -CUB C1Z C2Z H21 109.470 3.000 -CUB C1Z C2Z H22 109.470 3.000 -CUB C1Z C2Z C3Z 111.000 3.000 -CUB H21 C2Z H22 107.900 3.000 -CUB H21 C2Z C3Z 109.470 3.000 -CUB H22 C2Z C3Z 109.470 3.000 -CUB C2Z C3Z H31 109.470 3.000 -CUB C2Z C3Z H32 109.470 3.000 -CUB C2Z C3Z C4Z 111.000 3.000 -CUB H31 C3Z H32 107.900 3.000 -CUB H31 C3Z C4Z 109.470 3.000 -CUB H32 C3Z C4Z 109.470 3.000 -CUB C3Z C4Z H43 109.470 3.000 -CUB C3Z C4Z H42 109.470 3.000 -CUB C3Z C4Z H41 109.470 3.000 -CUB H43 C4Z H42 109.470 3.000 -CUB H43 C4Z H41 109.470 3.000 -CUB H42 C4Z H41 109.470 3.000 +CUB CU NZ C1Z 109.47 5.0 +CUB CU NZ CZ 109.47 5.0 +CUB MO S CZ 109.47 5.0 +CUB MO CZ NZ 109.47 5.0 +CUB MO CZ S 109.47 5.0 +CUB MO CZ OM2 109.47 5.0 +CUB MO OM2 CZ 109.47 5.0 +CUB C2Z C3Z C4Z 113.049 3.00 +CUB C2Z C3Z H31 108.940 1.50 +CUB C2Z C3Z H32 108.940 1.50 +CUB C4Z C3Z H31 108.861 1.94 +CUB C4Z C3Z H32 108.861 1.94 +CUB H31 C3Z H32 107.740 2.11 +CUB C3Z C2Z C1Z 114.288 3.00 +CUB C3Z C2Z H21 109.425 1.50 +CUB C3Z C2Z H22 109.425 1.50 +CUB C1Z C2Z H21 108.554 3.00 +CUB C1Z C2Z H22 108.554 3.00 +CUB H21 C2Z H22 107.958 2.23 +CUB C2Z C1Z NZ 112.751 3.00 +CUB C2Z C1Z H11 109.346 1.50 +CUB C2Z C1Z H12 109.346 1.50 +CUB NZ C1Z H11 109.199 2.06 +CUB NZ C1Z H12 109.199 2.06 +CUB H11 C1Z H12 108.186 3.00 +CUB C1Z NZ CZ 120.232 3.00 +CUB NZ CZ S 117.788 3.00 +CUB NZ CZ OM2 121.366 3.00 +CUB S CZ OM2 120.846 1.50 +CUB C3Z C4Z H41 109.544 1.50 +CUB C3Z C4Z H42 109.544 1.50 +CUB C3Z C4Z H43 109.544 1.50 +CUB H41 C4Z H42 109.381 1.50 +CUB H41 C4Z H43 109.381 1.50 +CUB H42 C4Z H43 109.381 1.50 loop_ _chem_comp_tor.comp_id @@ -159,16 +178,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUB var_1 OM1 MO S CZ 98.988 20.000 1 -CUB var_2 OM1 MO CZ OM2 81.587 20.000 1 -CUB var_3 OM1 MO OM2 CZ -108.599 20.000 1 -CUB var_4 MO OM2 CZ NZ 174.334 20.000 1 -CUB var_5 OM2 CZ S MO 0.423 20.000 1 -CUB var_6 OM2 CZ NZ C1Z 1.658 20.000 1 -CUB var_7 CZ NZ C1Z C2Z -71.234 20.000 1 -CUB var_8 NZ C1Z C2Z C3Z -53.744 20.000 3 -CUB var_9 C1Z C2Z C3Z C4Z -165.154 20.000 3 -CUB var_10 C2Z C3Z C4Z H41 179.991 20.000 3 +CUB sp3_sp3_1 C1Z C2Z C3Z C4Z 180.000 10.0 3 +CUB sp3_sp3_2 C2Z C3Z C4Z H41 180.000 10.0 3 +CUB sp3_sp3_3 NZ C1Z C2Z C3Z 180.000 10.0 3 +CUB sp2_sp3_1 CZ NZ C1Z C2Z 120.000 20.0 6 +CUB sp2_sp2_1 S CZ NZ C1Z 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -178,5 +192,24 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CUB chir_01 NZ C1Z CU CZ negativ -CUB chir_02 CZ NZ MO S negativ +CUB chir_1 CZ S OM2 NZ positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CUB plan-1 CZ 0.020 +CUB plan-1 NZ 0.020 +CUB plan-1 OM2 0.020 +CUB plan-1 S 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUB acedrg 300 "dictionary generator" +CUB acedrg_database 12 "data source" +CUB rdkit 2019.09.1 "Chemoinformatics tool" +CUB servalcat 0.4.88 'optimization tool' diff --git a/d/DDH.cif b/d/DDH.cif index cb4cc291e0..6b9c92afe2 100644 --- a/d/DDH.cif +++ b/d/DDH.cif @@ -7,93 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DDH DDH '[7,12-DEACETYL-3,8,13,17-TETRAMETHYL' NON-POLYMER 75 45 . +DDH DDH "[7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON" NON-POLYMER 74 44 . data_comp_DDH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DDH O2D O OC -0.500 0.000 0.000 0.000 -DDH CGD C C 0.000 0.946 -0.230 -0.786 -DDH O1D O OC -0.500 1.119 -1.112 -1.656 -DDH CBD C CH2 0.000 2.116 0.717 -0.729 -DDH HBD1 H H 0.000 2.067 1.318 -1.639 -DDH HBD2 H H 0.000 3.013 0.094 -0.753 -DDH CAD C CH2 0.000 2.165 1.635 0.489 -DDH HAD1 H H 0.000 2.172 1.025 1.394 -DDH HAD2 H H 0.000 1.278 2.273 0.488 -DDH C3D C CR5 0.000 3.433 2.516 0.450 -DDH C4D C CR5 0.000 4.692 2.080 1.038 -DDH CHA C C1 0.000 4.963 0.855 1.607 -DDH HHA H H 0.000 4.182 0.116 1.680 -DDH C2D C CR5 0.000 3.583 3.789 0.060 -DDH CMD C CH3 0.000 2.507 4.793 -0.394 -DDH HMD3 H H 0.000 2.927 5.487 -1.079 -DDH HMD2 H H 0.000 1.710 4.276 -0.869 -DDH HMD1 H H 0.000 2.127 5.320 0.445 -DDH C1D C CR5 0.000 4.944 4.192 0.432 -DDH ND N NT 0.000 5.623 3.076 0.867 -DDH CHD C C1 0.000 5.498 5.428 0.179 -DDH HHD H H 0.000 4.966 6.107 -0.465 -DDH C4C C CR5 0.000 6.713 5.839 0.718 -DDH NC N NR5 0.000 7.527 5.064 1.533 -DDH FE FE FE 0.000 7.323 3.180 2.025 -DDH C3C C CR5 0.000 7.400 7.090 0.423 -DDH CAC C C 0.000 6.842 8.159 -0.521 -DDH CBC C CH3 0.000 7.204 9.452 -0.480 -DDH HBC3 H H 0.000 6.750 9.933 -1.292 -DDH HBC2 H H 0.000 6.868 9.846 0.431 -DDH HBC1 H H 0.000 8.248 9.491 -0.550 -DDH OCC O O 0.000 6.224 7.724 -1.469 -DDH C2C C CR5 0.000 8.498 7.141 1.146 -DDH CMC C CH3 0.000 9.449 8.358 1.189 -DDH HMC3 H H 0.000 9.219 9.026 0.396 -DDH HMC2 H H 0.000 9.340 8.870 2.114 -DDH HMC1 H H 0.000 10.456 8.035 1.089 -DDH C1C C CR5 0.000 8.664 5.845 1.769 -DDH CHC C C1 0.000 9.743 5.504 2.548 -DDH HHC H H 0.000 10.527 6.233 2.671 -DDH C4B C CR5 0.000 9.887 4.297 3.178 -DDH NB N NR5 0.000 9.135 3.154 2.961 -DDH C3B C CR5 0.000 11.160 3.904 3.770 -DDH CAB C C 0.000 12.205 4.915 4.255 -DDH CBB C C2 0.000 12.941 4.609 5.338 -DDH HBB2 H H 0.000 13.781 5.229 5.624 -DDH HBB1 H H 0.000 12.702 3.740 5.937 -DDH OCB O OH1 0.000 12.591 5.802 3.491 -DDH HOCB H H 0.000 12.408 6.649 3.902 -DDH C2B C CR5 0.000 11.063 2.611 4.085 -DDH CMB C CH3 0.000 12.120 1.713 4.727 -DDH HMB3 H H 0.000 12.880 2.310 5.163 -DDH HMB2 H H 0.000 11.672 1.114 5.479 -DDH HMB1 H H 0.000 12.551 1.084 3.990 -DDH C1B C CR5 0.000 9.797 2.130 3.567 -DDH CHB C C1 0.000 9.487 0.789 3.538 -DDH HHB H H 0.000 10.187 0.007 3.780 -DDH C4A C CR5 0.000 8.178 0.558 3.165 -DDH NA N NR5 0.000 7.316 1.384 2.439 -DDH C3A C CR5 0.000 7.692 -0.790 3.120 -DDH CMA C CH3 0.000 8.317 -1.962 3.906 -DDH HMA3 H H 0.000 9.133 -1.612 4.489 -DDH HMA2 H H 0.000 7.591 -2.394 4.549 -DDH HMA1 H H 0.000 8.667 -2.703 3.231 -DDH C2A C CR5 0.000 6.521 -0.791 2.468 -DDH C1A C CR5 0.000 6.223 0.565 2.085 -DDH CAA C CH2 0.000 5.446 -1.896 2.386 -DDH HAA1 H H 0.000 4.474 -1.403 2.312 -DDH HAA2 H H 0.000 5.493 -2.468 3.315 -DDH CBA C CH2 0.000 5.635 -2.844 1.188 -DDH HBA1 H H 0.000 6.645 -3.246 1.288 -DDH HBA2 H H 0.000 5.582 -2.210 0.301 -DDH CGA C C 0.000 4.642 -3.991 1.054 -DDH O1A O OC -0.500 4.801 -5.026 1.737 -DDH O2A O OC -0.500 3.758 -3.903 0.173 +DDH FE FE FE FE 2.00 -5.703 57.153 21.044 +DDH NA NA N NRD5 -1 -6.416 56.107 22.734 +DDH NB NB N NRD5 0 -6.635 58.903 21.751 +DDH NC NC N NRD5 -1 -4.841 58.245 19.462 +DDH ND ND N NRD5 0 -4.629 55.436 20.442 +DDH C1A C1A C CR5 0 -6.206 54.792 23.003 +DDH CHA CHA C C1 0 -5.379 53.962 22.229 +DDH C4D C4D C CR5 0 -4.657 54.223 21.051 +DDH C1B C1B C CR5 0 -7.406 59.008 22.859 +DDH CHB CHB C C1 0 -7.691 57.927 23.712 +DDH C4A C4A C CR5 0 -7.262 56.587 23.683 +DDH C1C C1C C CR5 0 -5.046 59.556 19.184 +DDH CHC CHC C C1 0 -5.857 60.395 19.970 +DDH C4B C4B C CR5 0 -6.564 60.168 21.178 +DDH C1D C1D C CR5 0 -3.843 55.317 19.339 +DDH CHD CHD C C1 0 -3.583 56.385 18.463 +DDH C4C C4C C CR5 0 -3.978 57.746 18.493 +DDH C2A C2A C CR5 0 -6.938 54.442 24.123 +DDH CAA CAA C CH2 0 -6.994 53.079 24.768 +DDH C3A C3A C CR5 0 -7.594 55.564 24.543 +DDH CMA CMA C CH3 0 -8.499 55.629 25.747 +DDH CBA CBA C CH2 0 -5.908 52.836 25.813 +DDH CGA CGA C C 0 -5.902 51.429 26.404 +DDH O1A O1A O O 0 -6.652 51.199 27.376 +DDH O2A O2A O OC -1 -5.147 50.579 25.887 +DDH C2B C2B C CR5 0 -7.836 60.325 23.003 +DDH CMB CMB C CH3 0 -8.701 60.843 24.119 +DDH C3B C3B C CR5 0 -7.353 61.072 21.907 +DDH CAB CAB C C 0 -7.484 62.524 21.645 +DDH OCB OCB O OH1 0 -6.377 63.129 21.186 +DDH CBB CBB C C2 0 -8.650 63.293 21.719 +DDH C2C C2C C CR5 0 -4.330 59.914 18.041 +DDH CMC CMC C CH3 0 -4.294 61.288 17.428 +DDH C3C C3C C CR5 0 -3.685 58.758 17.540 +DDH CAC CAC C C 0 -2.753 58.603 16.407 +DDH OCC OCC O O 0 -1.736 57.922 16.510 +DDH CBC CBC C CH3 0 -3.109 59.107 15.035 +DDH C2D C2D C CR5 0 -3.372 54.027 19.260 +DDH CMD CMD C CH3 0 -2.469 53.453 18.198 +DDH C3D C3D C CR5 0 -3.886 53.337 20.322 +DDH CAD CAD C CH2 0 -3.646 51.884 20.648 +DDH CBD CBD C CH2 0 -2.459 51.641 21.576 +DDH CGD CGD C C 0 -2.175 50.171 21.871 +DDH O1D O1D O OC -1 -1.303 49.594 21.188 +DDH O2D O2D O O 0 -2.831 49.619 22.780 +DDH HHA HHA H H 0 -5.274 53.086 22.569 +DDH HHB HHB H H 0 -8.277 58.136 24.424 +DDH HHC HHC H H 0 -6.003 61.256 19.608 +DDH HHD HHD H H 0 -3.086 56.154 17.693 +DDH HAA1 HAA1 H H 0 -6.918 52.388 24.074 +DDH HAA2 HAA2 H H 0 -7.871 52.945 25.188 +DDH HMA1 HMA1 H H 0 -9.142 54.902 25.714 +DDH HMA2 HMA2 H H 0 -8.981 56.469 25.764 +DDH HMA3 HMA3 H H 0 -7.968 55.549 26.556 +DDH HBA1 HBA1 H H 0 -6.023 53.483 26.546 +DDH HBA2 HBA2 H H 0 -5.029 53.007 25.403 +DDH HMB1 HMB1 H H 0 -8.588 61.803 24.205 +DDH HMB2 HMB2 H H 0 -8.446 60.424 24.957 +DDH HMB3 HMB3 H H 0 -9.632 60.644 23.930 +DDH HOCB HOCB H H 0 -6.488 63.977 20.966 +DDH HBB1 HBB1 H H 0 -8.640 64.211 21.482 +DDH HBB2 HBB2 H H 0 -9.459 62.880 21.989 +DDH HMC1 HMC1 H H 0 -3.470 61.403 16.930 +DDH HMC2 HMC2 H H 0 -4.333 61.963 18.123 +DDH HMC3 HMC3 H H 0 -5.051 61.398 16.829 +DDH HBC1 HBC1 H H 0 -4.043 59.356 15.013 +DDH HBC2 HBC2 H H 0 -2.946 58.411 14.384 +DDH HBC3 HBC3 H H 0 -2.566 59.879 14.824 +DDH HMD1 HMD1 H H 0 -1.855 52.813 18.593 +DDH HMD2 HMD2 H H 0 -1.951 54.159 17.781 +DDH HMD3 HMD3 H H 0 -3.005 53.007 17.522 +DDH HAD1 HAD1 H H 0 -3.506 51.376 19.819 +DDH HAD2 HAD2 H H 0 -4.451 51.506 21.065 +DDH HBD1 HBD1 H H 0 -2.623 52.105 22.429 +DDH HBD2 HBD2 H H 0 -1.654 52.040 21.172 loop_ _chem_comp_tree.comp_id @@ -101,181 +102,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -DDH O2D n/a CGD START -DDH CGD O2D CBD . -DDH O1D CGD . . -DDH CBD CGD CAD . -DDH HBD1 CBD . . -DDH HBD2 CBD . . -DDH CAD CBD C3D . -DDH HAD1 CAD . . -DDH HAD2 CAD . . -DDH C3D CAD C2D . -DDH C4D C3D CHA . -DDH CHA C4D HHA . -DDH HHA CHA . . -DDH C2D C3D C1D . -DDH CMD C2D HMD1 . -DDH HMD3 CMD . . -DDH HMD2 CMD . . -DDH HMD1 CMD . . -DDH C1D C2D CHD . -DDH ND C1D . . -DDH CHD C1D C4C . -DDH HHD CHD . . -DDH C4C CHD C3C . -DDH NC C4C FE . -DDH FE NC . . -DDH C3C C4C C2C . -DDH CAC C3C OCC . -DDH CBC CAC HBC1 . -DDH HBC3 CBC . . -DDH HBC2 CBC . . -DDH HBC1 CBC . . -DDH OCC CAC . . -DDH C2C C3C C1C . -DDH CMC C2C HMC1 . -DDH HMC3 CMC . . -DDH HMC2 CMC . . -DDH HMC1 CMC . . -DDH C1C C2C CHC . -DDH CHC C1C C4B . -DDH HHC CHC . . -DDH C4B CHC C3B . -DDH NB C4B . . -DDH C3B C4B C2B . -DDH CAB C3B OCB . -DDH CBB CAB HBB1 . -DDH HBB2 CBB . . -DDH HBB1 CBB . . -DDH OCB CAB HOCB . -DDH HOCB OCB . . -DDH C2B C3B C1B . -DDH CMB C2B HMB1 . -DDH HMB3 CMB . . -DDH HMB2 CMB . . -DDH HMB1 CMB . . -DDH C1B C2B CHB . -DDH CHB C1B C4A . -DDH HHB CHB . . -DDH C4A CHB C3A . -DDH NA C4A . . -DDH C3A C4A C2A . -DDH CMA C3A HMA1 . -DDH HMA3 CMA . . -DDH HMA2 CMA . . -DDH HMA1 CMA . . -DDH C2A C3A CAA . -DDH C1A C2A . . -DDH CAA C2A CBA . -DDH HAA1 CAA . . -DDH HAA2 CAA . . -DDH CBA CAA CGA . -DDH HBA1 CBA . . -DDH HBA2 CBA . . -DDH CGA CBA O2A . -DDH O1A CGA . . -DDH O2A CGA . END -DDH FE NA . ADD -DDH FE NB . ADD -DDH FE ND . ADD -DDH NA C1A . ADD -DDH NB C1B . ADD -DDH NC C1C . ADD -DDH ND C4D . ADD -DDH C1A CHA . ADD +DDH O2D n/a CGD START +DDH CGD O2D CBD . +DDH O1D CGD . . +DDH CBD CGD CAD . +DDH HBD1 CBD . . +DDH HBD2 CBD . . +DDH CAD CBD C3D . +DDH HAD1 CAD . . +DDH HAD2 CAD . . +DDH C3D CAD C2D . +DDH C4D C3D CHA . +DDH CHA C4D HHA . +DDH HHA CHA . . +DDH C2D C3D C1D . +DDH CMD C2D HMD1 . +DDH HMD3 CMD . . +DDH HMD2 CMD . . +DDH HMD1 CMD . . +DDH C1D C2D CHD . +DDH ND C1D . . +DDH CHD C1D C4C . +DDH HHD CHD . . +DDH C4C CHD C3C . +DDH NC C4C FE . +DDH FE NC . . +DDH C3C C4C C2C . +DDH CAC C3C OCC . +DDH CBC CAC HBC1 . +DDH HBC3 CBC . . +DDH HBC2 CBC . . +DDH HBC1 CBC . . +DDH OCC CAC . . +DDH C2C C3C C1C . +DDH CMC C2C HMC1 . +DDH HMC3 CMC . . +DDH HMC2 CMC . . +DDH HMC1 CMC . . +DDH C1C C2C CHC . +DDH CHC C1C C4B . +DDH HHC CHC . . +DDH C4B CHC C3B . +DDH NB C4B . . +DDH C3B C4B C2B . +DDH CAB C3B OCB . +DDH CBB CAB HBB1 . +DDH HBB2 CBB . . +DDH HBB1 CBB . . +DDH OCB CAB HOCB . +DDH HOCB OCB . . +DDH C2B C3B C1B . +DDH CMB C2B HMB1 . +DDH HMB3 CMB . . +DDH HMB2 CMB . . +DDH HMB1 CMB . . +DDH C1B C2B CHB . +DDH CHB C1B C4A . +DDH HHB CHB . . +DDH C4A CHB C3A . +DDH NA C4A . . +DDH C3A C4A C2A . +DDH CMA C3A HMA1 . +DDH HMA3 CMA . . +DDH HMA2 CMA . . +DDH HMA1 CMA . . +DDH C2A C3A CAA . +DDH C1A C2A . . +DDH CAA C2A CBA . +DDH HAA1 CAA . . +DDH HAA2 CAA . . +DDH CBA CAA CGA . +DDH HBA1 CBA . . +DDH HBA2 CBA . . +DDH CGA CBA O2A . +DDH O1A CGA . . +DDH O2A CGA . END +DDH FE NA . ADD +DDH FE NB . ADD +DDH FE ND . ADD +DDH NA C1A . ADD +DDH NB C1B . ADD +DDH NC C1C . ADD +DDH ND C4D . ADD +DDH C1A CHA . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DDH NA N[5a](C[5a]C[5a]C)2{2|C<4>} +DDH NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +DDH NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +DDH ND N[5a](C[5a]C[5a]C)2{2|C<4>} +DDH C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH CHA C(C[5a]C[5a]N[5a])2(H) +DDH C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +DDH CHB C(C[5a]C[5a]N[5a])2(H) +DDH C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +DDH CHC C(C[5a]C[5a]N[5a])2(H) +DDH C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH CHD C(C[5a]C[5a]N[5a])2(H) +DDH C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +DDH C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DDH CAA C(C[5a]C[5a]2)(CCHH)(H)2 +DDH C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DDH CMA C(C[5a]C[5a]2)(H)3 +DDH CBA C(CC[5a]HH)(COO)(H)2 +DDH CGA C(CCHH)(O)2 +DDH O1A O(CCO) +DDH O2A O(CCO) +DDH C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DDH CMB C(C[5a]C[5a]2)(H)3 +DDH C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +DDH CAB C(C[5a]C[5a]2)(CHH)(OH) +DDH OCB O(CC[5a]C)(H) +DDH CBB C(CC[5a]O)(H)2 +DDH C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DDH CMC C(C[5a]C[5a]2)(H)3 +DDH C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +DDH CAC C(C[5a]C[5a]2)(CH3)(O) +DDH OCC O(CC[5a]C) +DDH CBC C(CC[5a]O)(H)3 +DDH C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +DDH CMD C(C[5a]C[5a]2)(H)3 +DDH C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +DDH CAD C(C[5a]C[5a]2)(CCHH)(H)2 +DDH CBD C(CC[5a]HH)(COO)(H)2 +DDH CGD C(CCHH)(O)2 +DDH O1D O(CCO) +DDH O2D O(CCO) +DDH HHA H(CC[5a]2) +DDH HHB H(CC[5a]2) +DDH HHC H(CC[5a]2) +DDH HHD H(CC[5a]2) +DDH HAA1 H(CC[5a]CH) +DDH HAA2 H(CC[5a]CH) +DDH HMA1 H(CC[5a]HH) +DDH HMA2 H(CC[5a]HH) +DDH HMA3 H(CC[5a]HH) +DDH HBA1 H(CCCH) +DDH HBA2 H(CCCH) +DDH HMB1 H(CC[5a]HH) +DDH HMB2 H(CC[5a]HH) +DDH HMB3 H(CC[5a]HH) +DDH HOCB H(OC) +DDH HBB1 H(CCH) +DDH HBB2 H(CCH) +DDH HMC1 H(CC[5a]HH) +DDH HMC2 H(CC[5a]HH) +DDH HMC3 H(CC[5a]HH) +DDH HBC1 H(CCHH) +DDH HBC2 H(CCHH) +DDH HBC3 H(CCHH) +DDH HMD1 H(CC[5a]HH) +DDH HMD2 H(CC[5a]HH) +DDH HMD3 H(CC[5a]HH) +DDH HAD1 H(CC[5a]CH) +DDH HAD2 H(CC[5a]CH) +DDH HBD1 H(CCCH) +DDH HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DDH FE NA single 2.090 0.020 2.090 0.020 -DDH FE NB single 2.090 0.020 2.090 0.020 -DDH FE NC single 2.090 0.020 2.090 0.020 -DDH FE ND single 1.945 0.020 1.945 0.020 -DDH NA C1A single 1.337 0.020 1.337 0.020 -DDH NA C4A single 1.337 0.020 1.337 0.020 -DDH NB C1B double 1.337 0.020 1.337 0.020 -DDH NB C4B single 1.337 0.020 1.337 0.020 -DDH NC C1C single 1.337 0.020 1.337 0.020 -DDH NC C4C single 1.337 0.020 1.337 0.020 -DDH ND C4D double 1.455 0.020 1.455 0.020 -DDH ND C1D single 1.455 0.020 1.455 0.020 -DDH C1A CHA double 1.483 0.020 1.483 0.020 -DDH C1A C2A single 1.490 0.020 1.490 0.020 -DDH CHA C4D single 1.483 0.020 1.483 0.020 -DDH HHA CHA single 1.082 0.013 0.975 0.010 -DDH C4D C3D single 1.490 0.020 1.490 0.020 -DDH CHB C1B single 1.483 0.020 1.483 0.020 -DDH C1B C2B single 1.490 0.020 1.490 0.020 -DDH C4A CHB double 1.483 0.020 1.483 0.020 -DDH HHB CHB single 1.082 0.013 0.975 0.010 -DDH C3A C4A single 1.490 0.020 1.490 0.020 -DDH CHC C1C single 1.483 0.020 1.483 0.020 -DDH C1C C2C double 1.490 0.020 1.490 0.020 -DDH C4B CHC double 1.483 0.020 1.483 0.020 -DDH HHC CHC single 1.082 0.013 0.975 0.010 -DDH C3B C4B single 1.490 0.020 1.490 0.020 -DDH CHD C1D double 1.483 0.020 1.483 0.020 -DDH C1D C2D single 1.490 0.020 1.490 0.020 -DDH C4C CHD single 1.483 0.020 1.483 0.020 -DDH HHD CHD single 1.082 0.013 0.975 0.010 -DDH C3C C4C double 1.490 0.020 1.490 0.020 -DDH CAA C2A single 1.510 0.020 1.510 0.020 -DDH C2A C3A double 1.490 0.020 1.490 0.020 -DDH CBA CAA single 1.524 0.020 1.524 0.020 -DDH HAA1 CAA single 1.089 0.010 0.989 0.005 -DDH HAA2 CAA single 1.089 0.010 0.989 0.005 -DDH CMA C3A single 1.506 0.020 1.506 0.020 -DDH HMA1 CMA single 1.089 0.010 0.989 0.005 -DDH HMA2 CMA single 1.089 0.010 0.989 0.005 -DDH HMA3 CMA single 1.089 0.010 0.989 0.005 -DDH CGA CBA single 1.510 0.020 1.510 0.020 -DDH HBA1 CBA single 1.089 0.010 0.989 0.005 -DDH HBA2 CBA single 1.089 0.010 0.989 0.005 -DDH O1A CGA deloc 1.250 0.020 1.250 0.020 -DDH O2A CGA deloc 1.250 0.020 1.250 0.020 -DDH CMB C2B single 1.506 0.020 1.506 0.020 -DDH C2B C3B double 1.490 0.020 1.490 0.020 -DDH HMB1 CMB single 1.089 0.010 0.989 0.005 -DDH HMB2 CMB single 1.089 0.010 0.989 0.005 -DDH HMB3 CMB single 1.089 0.010 0.989 0.005 -DDH CAB C3B single 1.490 0.020 1.490 0.020 -DDH OCB CAB single 1.330 0.020 1.330 0.020 -DDH CBB CAB double 1.320 0.020 1.320 0.020 -DDH HOCB OCB single 0.970 0.012 0.839 0.014 -DDH HBB1 CBB single 1.082 0.013 0.975 0.010 -DDH HBB2 CBB single 1.082 0.013 0.975 0.010 -DDH CMC C2C single 1.506 0.020 1.506 0.020 -DDH C2C C3C single 1.490 0.020 1.490 0.020 -DDH HMC1 CMC single 1.089 0.010 0.989 0.005 -DDH HMC2 CMC single 1.089 0.010 0.989 0.005 -DDH HMC3 CMC single 1.089 0.010 0.989 0.005 -DDH CAC C3C single 1.490 0.020 1.490 0.020 -DDH OCC CAC double 1.220 0.020 1.220 0.020 -DDH CBC CAC single 1.500 0.020 1.500 0.020 -DDH HBC1 CBC single 1.089 0.010 0.989 0.005 -DDH HBC2 CBC single 1.089 0.010 0.989 0.005 -DDH HBC3 CBC single 1.089 0.010 0.989 0.005 -DDH CMD C2D single 1.506 0.020 1.506 0.020 -DDH C2D C3D double 1.490 0.020 1.490 0.020 -DDH HMD1 CMD single 1.089 0.010 0.989 0.005 -DDH HMD2 CMD single 1.089 0.010 0.989 0.005 -DDH HMD3 CMD single 1.089 0.010 0.989 0.005 -DDH C3D CAD single 1.510 0.020 1.510 0.020 -DDH CAD CBD single 1.524 0.020 1.524 0.020 -DDH HAD1 CAD single 1.089 0.010 0.989 0.005 -DDH HAD2 CAD single 1.089 0.010 0.989 0.005 -DDH CBD CGD single 1.510 0.020 1.510 0.020 -DDH HBD1 CBD single 1.089 0.010 0.989 0.005 -DDH HBD2 CBD single 1.089 0.010 0.989 0.005 -DDH O1D CGD deloc 1.250 0.020 1.250 0.020 -DDH CGD O2D deloc 1.250 0.020 1.250 0.020 +DDH FE NA SING n 2.04 0.09 2.04 0.09 +DDH FE NB SING n 2.04 0.09 2.04 0.09 +DDH FE NC SING n 2.04 0.09 2.04 0.09 +DDH FE ND SING n 2.04 0.09 2.04 0.09 +DDH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +DDH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +DDH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +DDH NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +DDH NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +DDH NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +DDH ND C4D DOUBLE y 1.350 0.0200 1.350 0.0200 +DDH ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +DDH C1A CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +DDH C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +DDH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +DDH C4D C3D SINGLE y 1.374 0.0147 1.374 0.0147 +DDH C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +DDH C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +DDH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +DDH C4A C3A SINGLE y 1.361 0.0165 1.361 0.0165 +DDH C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +DDH C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +DDH CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +DDH C4B C3B SINGLE y 1.390 0.0147 1.390 0.0147 +DDH C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +DDH C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +DDH CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +DDH C4C C3C DOUBLE y 1.402 0.0197 1.402 0.0197 +DDH C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +DDH C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +DDH CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +DDH C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +DDH CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +DDH CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +DDH CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +DDH C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +DDH C2B C3B DOUBLE y 1.397 0.0200 1.397 0.0200 +DDH C3B CAB SINGLE n 1.472 0.0103 1.472 0.0103 +DDH CAB OCB SINGLE n 1.322 0.0200 1.322 0.0200 +DDH CAB CBB DOUBLE n 1.378 0.0200 1.378 0.0200 +DDH C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +DDH C2C C3C SINGLE y 1.399 0.0200 1.399 0.0200 +DDH C3C CAC SINGLE n 1.466 0.0100 1.466 0.0100 +DDH CAC OCC DOUBLE n 1.227 0.0200 1.227 0.0200 +DDH CAC CBC SINGLE n 1.495 0.0200 1.495 0.0200 +DDH C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +DDH C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +DDH C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +DDH CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +DDH CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +DDH CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +DDH CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +DDH CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +DDH CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +DDH CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +DDH CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +DDH CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +DDH CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +DDH CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +DDH CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +DDH CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH OCB HOCB SINGLE n 0.966 0.0059 0.882 0.0200 +DDH CBB HBB1 SINGLE n 1.085 0.0150 0.948 0.0200 +DDH CBB HBB2 SINGLE n 1.085 0.0150 0.948 0.0200 +DDH CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CBC HBC1 SINGLE n 1.092 0.0100 0.967 0.0175 +DDH CBC HBC2 SINGLE n 1.092 0.0100 0.967 0.0175 +DDH CBC HBC3 SINGLE n 1.092 0.0100 0.967 0.0175 +DDH CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +DDH CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +DDH CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +DDH CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +DDH CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,154 +365,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DDH O2D CGD O1D 123.000 3.000 -DDH O2D CGD CBD 118.500 3.000 -DDH O1D CGD CBD 118.500 3.000 -DDH CGD CBD HBD1 109.470 3.000 -DDH CGD CBD HBD2 109.470 3.000 -DDH CGD CBD CAD 109.470 3.000 -DDH HBD1 CBD HBD2 107.900 3.000 -DDH HBD1 CBD CAD 109.470 3.000 -DDH HBD2 CBD CAD 109.470 3.000 -DDH CBD CAD HAD1 109.470 3.000 -DDH CBD CAD HAD2 109.470 3.000 -DDH CBD CAD C3D 109.470 3.000 -DDH HAD1 CAD HAD2 107.900 3.000 -DDH HAD1 CAD C3D 109.470 3.000 -DDH HAD2 CAD C3D 109.470 3.000 -DDH CAD C3D C4D 126.000 3.000 -DDH CAD C3D C2D 126.000 3.000 -DDH C4D C3D C2D 108.000 3.000 -DDH C3D C4D CHA 117.000 3.000 -DDH C3D C4D ND 108.000 3.000 -DDH CHA C4D ND 108.000 3.000 -DDH C4D CHA HHA 120.000 3.000 -DDH C4D CHA C1A 120.000 3.000 -DDH HHA CHA C1A 120.000 3.000 -DDH C3D C2D CMD 126.000 3.000 -DDH C3D C2D C1D 108.000 3.000 -DDH CMD C2D C1D 126.000 3.000 -DDH C2D CMD HMD3 109.470 3.000 -DDH C2D CMD HMD2 109.470 3.000 -DDH C2D CMD HMD1 109.470 3.000 -DDH HMD3 CMD HMD2 109.470 3.000 -DDH HMD3 CMD HMD1 109.470 3.000 -DDH HMD2 CMD HMD1 109.470 3.000 -DDH C2D C1D ND 108.000 3.000 -DDH C2D C1D CHD 117.000 3.000 -DDH ND C1D CHD 108.000 3.000 -DDH C1D ND FE 109.500 3.000 -DDH C1D ND C4D 109.500 3.000 -DDH FE ND C4D 109.500 3.000 -DDH C1D CHD HHD 120.000 3.000 -DDH C1D CHD C4C 120.000 3.000 -DDH HHD CHD C4C 120.000 3.000 -DDH CHD C4C NC 108.000 3.000 -DDH CHD C4C C3C 117.000 3.000 -DDH NC C4C C3C 108.000 3.000 -DDH C4C NC FE 126.000 3.000 -DDH C4C NC C1C 108.000 3.000 -DDH FE NC C1C 126.000 3.000 -DDH NC FE NA 180.000 3.000 -DDH NC FE NB 90.000 3.000 -DDH NC FE ND 90.000 3.000 -DDH NA FE NB 90.000 3.000 -DDH NA FE ND 90.000 3.000 -DDH NB FE ND 180.000 3.000 -DDH C4C C3C CAC 117.000 3.000 -DDH C4C C3C C2C 108.000 3.000 -DDH CAC C3C C2C 117.000 3.000 -DDH C3C CAC CBC 116.500 3.000 -DDH C3C CAC OCC 120.500 3.000 -DDH CBC CAC OCC 123.000 3.000 -DDH CAC CBC HBC3 109.470 3.000 -DDH CAC CBC HBC2 109.470 3.000 -DDH CAC CBC HBC1 109.470 3.000 -DDH HBC3 CBC HBC2 109.470 3.000 -DDH HBC3 CBC HBC1 109.470 3.000 -DDH HBC2 CBC HBC1 109.470 3.000 -DDH C3C C2C CMC 126.000 3.000 -DDH C3C C2C C1C 108.000 3.000 -DDH CMC C2C C1C 126.000 3.000 -DDH C2C CMC HMC3 109.470 3.000 -DDH C2C CMC HMC2 109.470 3.000 -DDH C2C CMC HMC1 109.470 3.000 -DDH HMC3 CMC HMC2 109.470 3.000 -DDH HMC3 CMC HMC1 109.470 3.000 -DDH HMC2 CMC HMC1 109.470 3.000 -DDH C2C C1C CHC 117.000 3.000 -DDH C2C C1C NC 108.000 3.000 -DDH CHC C1C NC 108.000 3.000 -DDH C1C CHC HHC 120.000 3.000 -DDH C1C CHC C4B 120.000 3.000 -DDH HHC CHC C4B 120.000 3.000 -DDH CHC C4B NB 108.000 3.000 -DDH CHC C4B C3B 117.000 3.000 -DDH NB C4B C3B 108.000 3.000 -DDH C4B NB FE 126.000 3.000 -DDH C4B NB C1B 108.000 3.000 -DDH FE NB C1B 126.000 3.000 -DDH C4B C3B CAB 117.000 3.000 -DDH C4B C3B C2B 108.000 3.000 -DDH CAB C3B C2B 117.000 3.000 -DDH C3B CAB CBB 120.000 3.000 -DDH C3B CAB OCB 120.000 3.000 -DDH CBB CAB OCB 120.000 3.000 -DDH CAB CBB HBB2 120.000 3.000 -DDH CAB CBB HBB1 120.000 3.000 -DDH HBB2 CBB HBB1 120.000 3.000 -DDH CAB OCB HOCB 109.470 3.000 -DDH C3B C2B CMB 126.000 3.000 -DDH C3B C2B C1B 108.000 3.000 -DDH CMB C2B C1B 126.000 3.000 -DDH C2B CMB HMB3 109.470 3.000 -DDH C2B CMB HMB2 109.470 3.000 -DDH C2B CMB HMB1 109.470 3.000 -DDH HMB3 CMB HMB2 109.470 3.000 -DDH HMB3 CMB HMB1 109.470 3.000 -DDH HMB2 CMB HMB1 109.470 3.000 -DDH C2B C1B CHB 117.000 3.000 -DDH C2B C1B NB 108.000 3.000 -DDH CHB C1B NB 108.000 3.000 -DDH C1B CHB HHB 120.000 3.000 -DDH C1B CHB C4A 120.000 3.000 -DDH HHB CHB C4A 120.000 3.000 -DDH CHB C4A NA 108.000 3.000 -DDH CHB C4A C3A 117.000 3.000 -DDH NA C4A C3A 108.000 3.000 -DDH C4A NA FE 126.000 3.000 -DDH C4A NA C1A 108.000 3.000 -DDH FE NA C1A 126.000 3.000 -DDH C4A C3A CMA 126.000 3.000 -DDH C4A C3A C2A 108.000 3.000 -DDH CMA C3A C2A 126.000 3.000 -DDH C3A CMA HMA3 109.470 3.000 -DDH C3A CMA HMA2 109.470 3.000 -DDH C3A CMA HMA1 109.470 3.000 -DDH HMA3 CMA HMA2 109.470 3.000 -DDH HMA3 CMA HMA1 109.470 3.000 -DDH HMA2 CMA HMA1 109.470 3.000 -DDH C3A C2A C1A 108.000 3.000 -DDH C3A C2A CAA 126.000 3.000 -DDH C1A C2A CAA 126.000 3.000 -DDH C2A C1A NA 108.000 3.000 -DDH C2A C1A CHA 117.000 3.000 -DDH NA C1A CHA 108.000 3.000 -DDH C2A CAA HAA1 109.470 3.000 -DDH C2A CAA HAA2 109.470 3.000 -DDH C2A CAA CBA 109.470 3.000 -DDH HAA1 CAA HAA2 107.900 3.000 -DDH HAA1 CAA CBA 109.470 3.000 -DDH HAA2 CAA CBA 109.470 3.000 -DDH CAA CBA HBA1 109.470 3.000 -DDH CAA CBA HBA2 109.470 3.000 -DDH CAA CBA CGA 109.470 3.000 -DDH HBA1 CBA HBA2 107.900 3.000 -DDH HBA1 CBA CGA 109.470 3.000 -DDH HBA2 CBA CGA 109.470 3.000 -DDH CBA CGA O1A 118.500 3.000 -DDH CBA CGA O2A 118.500 3.000 -DDH O1A CGA O2A 123.000 3.000 +DDH FE NA C1A 127.3755 5.0 +DDH FE NA C4A 127.3755 5.0 +DDH FE NB C1B 127.1020 5.0 +DDH FE NB C4B 127.1020 5.0 +DDH FE NC C1C 127.1020 5.0 +DDH FE NC C4C 127.1020 5.0 +DDH FE ND C4D 127.3755 5.0 +DDH FE ND C1D 127.3755 5.0 +DDH C1A NA C4A 105.249 3.00 +DDH C1B NB C4B 105.796 3.00 +DDH C1C NC C4C 105.796 3.00 +DDH C4D ND C1D 105.249 3.00 +DDH NA C1A CHA 122.751 3.00 +DDH NA C1A C2A 108.743 1.50 +DDH CHA C1A C2A 128.506 3.00 +DDH C1A CHA C4D 124.237 3.00 +DDH C1A CHA HHA 117.882 3.00 +DDH C4D CHA HHA 117.882 3.00 +DDH ND C4D CHA 122.751 3.00 +DDH ND C4D C3D 108.743 1.50 +DDH CHA C4D C3D 128.506 3.00 +DDH NB C1B CHB 122.477 3.00 +DDH NB C1B C2B 109.291 1.50 +DDH CHB C1B C2B 128.232 3.00 +DDH C1B CHB C4A 124.237 3.00 +DDH C1B CHB HHB 117.882 3.00 +DDH C4A CHB HHB 117.882 3.00 +DDH NA C4A CHB 122.751 3.00 +DDH NA C4A C3A 108.743 1.50 +DDH CHB C4A C3A 128.506 3.00 +DDH NC C1C CHC 122.477 3.00 +DDH NC C1C C2C 109.291 1.50 +DDH CHC C1C C2C 128.232 3.00 +DDH C1C CHC C4B 124.237 3.00 +DDH C1C CHC HHC 117.882 3.00 +DDH C4B CHC HHC 117.882 3.00 +DDH NB C4B CHC 121.757 3.00 +DDH NB C4B C3B 109.294 2.29 +DDH CHC C4B C3B 128.949 3.00 +DDH ND C1D CHD 122.751 3.00 +DDH ND C1D C2D 108.743 1.50 +DDH CHD C1D C2D 128.506 3.00 +DDH C1D CHD C4C 124.237 3.00 +DDH C1D CHD HHD 117.882 3.00 +DDH C4C CHD HHD 117.882 3.00 +DDH NC C4C CHD 121.757 3.00 +DDH NC C4C C3C 109.294 2.29 +DDH CHD C4C C3C 128.949 3.00 +DDH C1A C2A CAA 125.377 3.00 +DDH C1A C2A C3A 108.632 3.00 +DDH CAA C2A C3A 125.990 1.50 +DDH C2A CAA CBA 113.932 3.00 +DDH C2A CAA HAA1 109.001 1.50 +DDH C2A CAA HAA2 109.001 1.50 +DDH CBA CAA HAA1 108.631 1.50 +DDH CBA CAA HAA2 108.631 1.50 +DDH HAA1 CAA HAA2 107.419 2.31 +DDH C4A C3A C2A 108.632 3.00 +DDH C4A C3A CMA 126.624 1.50 +DDH C2A C3A CMA 124.744 3.00 +DDH C3A CMA HMA1 109.572 1.50 +DDH C3A CMA HMA2 109.572 1.50 +DDH C3A CMA HMA3 109.572 1.50 +DDH HMA1 CMA HMA2 109.322 1.87 +DDH HMA1 CMA HMA3 109.322 1.87 +DDH HMA2 CMA HMA3 109.322 1.87 +DDH CAA CBA CGA 114.716 3.00 +DDH CAA CBA HBA1 108.790 1.50 +DDH CAA CBA HBA2 108.790 1.50 +DDH CGA CBA HBA1 108.586 1.50 +DDH CGA CBA HBA2 108.586 1.50 +DDH HBA1 CBA HBA2 107.505 1.50 +DDH CBA CGA O1A 117.968 3.00 +DDH CBA CGA O2A 117.968 3.00 +DDH O1A CGA O2A 124.063 1.82 +DDH C1B C2B CMB 125.622 1.50 +DDH C1B C2B C3B 108.186 3.00 +DDH CMB C2B C3B 126.192 1.55 +DDH C2B CMB HMB1 109.572 1.50 +DDH C2B CMB HMB2 109.572 1.50 +DDH C2B CMB HMB3 109.572 1.50 +DDH HMB1 CMB HMB2 109.322 1.87 +DDH HMB1 CMB HMB3 109.322 1.87 +DDH HMB2 CMB HMB3 109.322 1.87 +DDH C4B C3B C2B 107.432 3.00 +DDH C4B C3B CAB 122.901 3.00 +DDH C2B C3B CAB 129.667 3.00 +DDH C3B CAB OCB 115.081 3.00 +DDH C3B CAB CBB 127.622 3.00 +DDH OCB CAB CBB 117.298 3.00 +DDH CAB OCB HOCB 107.940 3.00 +DDH CAB CBB HBB1 119.273 3.00 +DDH CAB CBB HBB2 119.273 3.00 +DDH HBB1 CBB HBB2 121.454 3.00 +DDH C1C C2C CMC 125.622 1.50 +DDH C1C C2C C3C 108.186 3.00 +DDH CMC C2C C3C 126.192 1.55 +DDH C2C CMC HMC1 109.572 1.50 +DDH C2C CMC HMC2 109.572 1.50 +DDH C2C CMC HMC3 109.572 1.50 +DDH HMC1 CMC HMC2 109.322 1.87 +DDH HMC1 CMC HMC3 109.322 1.87 +DDH HMC2 CMC HMC3 109.322 1.87 +DDH C4C C3C C2C 107.432 3.00 +DDH C4C C3C CAC 123.794 3.00 +DDH C2C C3C CAC 128.774 3.00 +DDH C3C CAC OCC 120.779 1.85 +DDH C3C CAC CBC 119.704 1.52 +DDH OCC CAC CBC 119.517 1.72 +DDH CAC CBC HBC1 109.479 1.50 +DDH CAC CBC HBC2 109.479 1.50 +DDH CAC CBC HBC3 109.479 1.50 +DDH HBC1 CBC HBC2 109.388 2.41 +DDH HBC1 CBC HBC3 109.388 2.41 +DDH HBC2 CBC HBC3 109.388 2.41 +DDH C1D C2D CMD 126.624 1.50 +DDH C1D C2D C3D 108.632 3.00 +DDH CMD C2D C3D 124.744 3.00 +DDH C2D CMD HMD1 109.572 1.50 +DDH C2D CMD HMD2 109.572 1.50 +DDH C2D CMD HMD3 109.572 1.50 +DDH HMD1 CMD HMD2 109.322 1.87 +DDH HMD1 CMD HMD3 109.322 1.87 +DDH HMD2 CMD HMD3 109.322 1.87 +DDH C4D C3D C2D 108.632 3.00 +DDH C4D C3D CAD 125.377 3.00 +DDH C2D C3D CAD 125.990 1.50 +DDH C3D CAD CBD 113.932 3.00 +DDH C3D CAD HAD1 109.001 1.50 +DDH C3D CAD HAD2 109.001 1.50 +DDH CBD CAD HAD1 108.631 1.50 +DDH CBD CAD HAD2 108.631 1.50 +DDH HAD1 CAD HAD2 107.419 2.31 +DDH CAD CBD CGD 114.716 3.00 +DDH CAD CBD HBD1 108.790 1.50 +DDH CAD CBD HBD2 108.790 1.50 +DDH CGD CBD HBD1 108.586 1.50 +DDH CGD CBD HBD2 108.586 1.50 +DDH HBD1 CBD HBD2 107.505 1.50 +DDH CBD CGD O1D 117.968 3.00 +DDH CBD CGD O2D 117.968 3.00 +DDH O1D CGD O2D 124.063 1.82 +DDH NC FE NA 172.479 12.514 +DDH NC FE ND 89.772 6.92 +DDH NC FE NB 89.772 6.92 +DDH NA FE ND 89.772 6.92 +DDH NA FE NB 89.772 6.92 +DDH ND FE NB 172.479 12.514 loop_ _chem_comp_tor.comp_id @@ -443,148 +524,161 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DDH var_1 O2D CGD CBD CAD 13.915 20.000 3 -DDH var_2 CGD CBD CAD C3D 178.041 20.000 3 -DDH var_3 CBD CAD C3D C2D 99.552 20.000 2 -DDH CONST_1 CAD C3D C4D CHA 0.000 0.000 0 -DDH var_4 C3D C4D CHA C1A 180.000 20.000 1 -DDH CONST_2 CAD C3D C2D C1D 180.000 0.000 0 -DDH var_5 C3D C2D CMD HMD1 89.082 20.000 1 -DDH CONST_3 C3D C2D C1D CHD 180.000 0.000 0 -DDH CONST_4 C2D C1D ND FE -150.000 0.000 0 -DDH CONST_5 C1D ND C4D C3D 0.000 0.000 0 -DDH var_6 C2D C1D CHD C4C 180.000 20.000 1 -DDH var_7 C1D CHD C4C C3C 180.000 20.000 1 -DDH CONST_6 CHD C4C NC FE 0.000 0.000 0 -DDH CONST_7 C4C NC C1C C2C 0.000 0.000 0 -DDH var_8 C1C NC FE NB 0.000 20.000 1 -DDH var_9 C4A NA FE NB 0.000 20.000 1 -DDH var_10 C4B NB FE NC 0.000 20.000 1 -DDH var_11 C1D ND FE NC 0.000 20.000 1 -DDH CONST_8 CHD C4C C3C C2C 180.000 0.000 0 -DDH var_12 C4C C3C CAC OCC -35.000 20.000 1 -DDH var_13 C3C CAC CBC HBC1 54.198 20.000 1 -DDH CONST_9 C4C C3C C2C C1C 0.000 0.000 0 -DDH var_14 C3C C2C CMC HMC1 -133.588 20.000 1 -DDH CONST_10 C3C C2C C1C CHC 180.000 0.000 0 -DDH var_15 C2C C1C CHC C4B 180.000 20.000 1 -DDH var_16 C1C CHC C4B C3B 180.000 20.000 1 -DDH CONST_11 CHC C4B NB FE -30.000 0.000 0 -DDH CONST_12 C4B NB C1B C2B 0.000 0.000 0 -DDH CONST_13 CHC C4B C3B C2B 180.000 0.000 0 -DDH var_17 C4B C3B CAB OCB -52.798 20.000 1 -DDH CONST_14 C3B CAB CBB HBB1 -8.872 0.000 0 -DDH var_18 C3B CAB OCB HOCB 121.728 20.000 1 -DDH CONST_15 C4B C3B C2B C1B 0.000 0.000 0 -DDH var_19 C3B C2B CMB HMB1 -103.522 20.000 1 -DDH CONST_16 C3B C2B C1B CHB 180.000 0.000 0 -DDH var_20 C2B C1B CHB C4A 180.000 20.000 1 -DDH var_21 C1B CHB C4A C3A 180.000 20.000 1 -DDH CONST_17 CHB C4A NA FE -30.000 0.000 0 -DDH CONST_18 C4A NA C1A C2A 0.000 0.000 0 -DDH CONST_19 CHB C4A C3A C2A 180.000 0.000 0 -DDH var_22 C4A C3A CMA HMA1 -118.699 20.000 1 -DDH CONST_20 C4A C3A C2A CAA 180.000 0.000 0 -DDH CONST_21 C3A C2A C1A NA 0.000 0.000 0 -DDH var_23 C2A C1A CHA C4D 180.000 20.000 1 -DDH var_24 C3A C2A CAA CBA -91.634 20.000 2 -DDH var_25 C2A CAA CBA CGA 178.235 20.000 3 -DDH var_26 CAA CBA CGA O2A 105.182 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -DDH chir_01 ND FE C4D C1D negativ -DDH chir_02 FE NC NA NB cross2 +DDH const_0 CHA C1A NA C4A 180.000 0.0 1 +DDH const_1 CHB C4A NA C1A 180.000 0.0 1 +DDH sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +DDH const_2 CHC C1C C2C CMC 0.000 0.0 1 +DDH sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +DDH const_3 CAB C3B C4B CHC 0.000 0.0 1 +DDH sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +DDH const_4 CHD C1D C2D CMD 0.000 0.0 1 +DDH sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +DDH const_5 CAC C3C C4C CHD 0.000 0.0 1 +DDH sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +DDH const_6 CAA C2A C3A CMA 0.000 0.0 1 +DDH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +DDH sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +DDH const_7 CHC C4B NB C1B 180.000 0.0 1 +DDH const_8 CHB C1B NB C4B 180.000 0.0 1 +DDH sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +DDH sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +DDH const_9 CMB C2B C3B CAB 0.000 0.0 1 +DDH sp2_sp2_5 C4B C3B CAB OCB 0.000 5.0 2 +DDH sp2_sp2_6 CBB CAB OCB HOCB 0.000 5.0 2 +DDH sp2_sp2_7 OCB CAB CBB HBB1 0.000 5.0 2 +DDH const_10 CHC C1C NC C4C 180.000 0.0 1 +DDH const_11 CHD C4C NC C1C 180.000 0.0 1 +DDH sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +DDH const_12 CMC C2C C3C CAC 0.000 0.0 1 +DDH sp2_sp2_8 C4C C3C CAC OCC 0.000 5.0 2 +DDH sp2_sp3_6 OCC CAC CBC HBC1 180.000 20.0 6 +DDH sp2_sp3_7 C1D C2D CMD HMD1 150.000 20.0 6 +DDH const_13 CMD C2D C3D CAD 0.000 0.0 1 +DDH sp2_sp3_8 C4D C3D CAD CBD -90.000 20.0 6 +DDH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +DDH const_14 CHD C1D ND C4D 180.000 0.0 1 +DDH const_15 CHA C4D ND C1D 180.000 0.0 1 +DDH sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +DDH const_16 CHA C1A C2A CAA 0.000 0.0 1 +DDH sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +DDH sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +DDH const_17 CAD C3D C4D CHA 0.000 0.0 1 +DDH const_18 CHB C1B C2B CMB 0.000 0.0 1 +DDH sp2_sp2_11 NB C1B CHB C4A 0.000 5.0 2 +DDH sp2_sp2_12 NA C4A CHB C1B 0.000 5.0 2 +DDH const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DDH plan-1 NA 0.020 -DDH plan-1 FE 0.020 -DDH plan-1 C1A 0.020 -DDH plan-1 C4A 0.020 -DDH plan-1 C2A 0.020 -DDH plan-1 C3A 0.020 -DDH plan-1 CHA 0.020 -DDH plan-1 CHB 0.020 -DDH plan-1 CAA 0.020 -DDH plan-1 CMA 0.020 -DDH plan-1 HHA 0.020 -DDH plan-1 HHB 0.020 -DDH plan-2 NB 0.020 -DDH plan-2 FE 0.020 -DDH plan-2 C1B 0.020 -DDH plan-2 C4B 0.020 -DDH plan-2 C2B 0.020 -DDH plan-2 C3B 0.020 -DDH plan-2 CHB 0.020 -DDH plan-2 CHC 0.020 -DDH plan-2 CMB 0.020 -DDH plan-2 CAB 0.020 -DDH plan-2 HHB 0.020 -DDH plan-2 HHC 0.020 -DDH plan-3 NC 0.020 -DDH plan-3 FE 0.020 -DDH plan-3 C1C 0.020 -DDH plan-3 C4C 0.020 -DDH plan-3 C2C 0.020 -DDH plan-3 C3C 0.020 -DDH plan-3 CHC 0.020 -DDH plan-3 CHD 0.020 -DDH plan-3 CMC 0.020 -DDH plan-3 CAC 0.020 -DDH plan-3 HHC 0.020 -DDH plan-3 HHD 0.020 -DDH plan-4 CHA 0.020 -DDH plan-4 C1A 0.020 -DDH plan-4 C4D 0.020 -DDH plan-4 HHA 0.020 -DDH plan-5 C4D 0.020 -DDH plan-5 ND 0.020 -DDH plan-5 CHA 0.020 -DDH plan-5 C3D 0.020 -DDH plan-5 C1D 0.020 -DDH plan-5 C2D 0.020 -DDH plan-5 CHD 0.020 -DDH plan-5 CMD 0.020 -DDH plan-5 CAD 0.020 -DDH plan-5 HHA 0.020 -DDH plan-5 HHD 0.020 -DDH plan-6 CHB 0.020 -DDH plan-6 C1B 0.020 -DDH plan-6 C4A 0.020 -DDH plan-6 HHB 0.020 -DDH plan-7 CHC 0.020 -DDH plan-7 C1C 0.020 -DDH plan-7 C4B 0.020 -DDH plan-7 HHC 0.020 -DDH plan-8 CHD 0.020 -DDH plan-8 C1D 0.020 -DDH plan-8 C4C 0.020 -DDH plan-8 HHD 0.020 -DDH plan-9 CGA 0.020 -DDH plan-9 CBA 0.020 -DDH plan-9 O1A 0.020 -DDH plan-9 O2A 0.020 -DDH plan-10 CAB 0.020 -DDH plan-10 C3B 0.020 -DDH plan-10 OCB 0.020 -DDH plan-10 CBB 0.020 -DDH plan-10 HBB1 0.020 -DDH plan-10 HBB2 0.020 -DDH plan-11 CAC 0.020 -DDH plan-11 C3C 0.020 -DDH plan-11 OCC 0.020 -DDH plan-11 CBC 0.020 -DDH plan-12 CGD 0.020 -DDH plan-12 CBD 0.020 -DDH plan-12 O1D 0.020 -DDH plan-12 O2D 0.020 +DDH plan-1 C1A 0.020 +DDH plan-1 C2A 0.020 +DDH plan-1 C3A 0.020 +DDH plan-1 C4A 0.020 +DDH plan-1 CAA 0.020 +DDH plan-1 CHA 0.020 +DDH plan-1 CHB 0.020 +DDH plan-1 CMA 0.020 +DDH plan-1 NA 0.020 +DDH plan-2 C1C 0.020 +DDH plan-2 C2C 0.020 +DDH plan-2 C3C 0.020 +DDH plan-2 C4C 0.020 +DDH plan-2 CAC 0.020 +DDH plan-2 CHC 0.020 +DDH plan-2 CHD 0.020 +DDH plan-2 CMC 0.020 +DDH plan-2 NC 0.020 +DDH plan-3 C1B 0.020 +DDH plan-3 C2B 0.020 +DDH plan-3 C3B 0.020 +DDH plan-3 C4B 0.020 +DDH plan-3 CAB 0.020 +DDH plan-3 CHB 0.020 +DDH plan-3 CHC 0.020 +DDH plan-3 CMB 0.020 +DDH plan-3 NB 0.020 +DDH plan-4 C1D 0.020 +DDH plan-4 C2D 0.020 +DDH plan-4 C3D 0.020 +DDH plan-4 C4D 0.020 +DDH plan-4 CAD 0.020 +DDH plan-4 CHA 0.020 +DDH plan-4 CHD 0.020 +DDH plan-4 CMD 0.020 +DDH plan-4 ND 0.020 +DDH plan-5 C1A 0.020 +DDH plan-5 C4D 0.020 +DDH plan-5 CHA 0.020 +DDH plan-5 HHA 0.020 +DDH plan-6 C1B 0.020 +DDH plan-6 C4A 0.020 +DDH plan-6 CHB 0.020 +DDH plan-6 HHB 0.020 +DDH plan-7 C1C 0.020 +DDH plan-7 C4B 0.020 +DDH plan-7 CHC 0.020 +DDH plan-7 HHC 0.020 +DDH plan-8 C1D 0.020 +DDH plan-8 C4C 0.020 +DDH plan-8 CHD 0.020 +DDH plan-8 HHD 0.020 +DDH plan-9 CBA 0.020 +DDH plan-9 CGA 0.020 +DDH plan-9 O1A 0.020 +DDH plan-9 O2A 0.020 +DDH plan-10 C3B 0.020 +DDH plan-10 CAB 0.020 +DDH plan-10 CBB 0.020 +DDH plan-10 OCB 0.020 +DDH plan-11 CAB 0.020 +DDH plan-11 CBB 0.020 +DDH plan-11 HBB1 0.020 +DDH plan-11 HBB2 0.020 +DDH plan-12 C3C 0.020 +DDH plan-12 CAC 0.020 +DDH plan-12 CBC 0.020 +DDH plan-12 OCC 0.020 +DDH plan-13 CBD 0.020 +DDH plan-13 CGD 0.020 +DDH plan-13 O1D 0.020 +DDH plan-13 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DDH ring-1 NA YES +DDH ring-1 C1A YES +DDH ring-1 C4A YES +DDH ring-1 C2A YES +DDH ring-1 C3A YES +DDH ring-2 NC YES +DDH ring-2 C1C YES +DDH ring-2 C4C YES +DDH ring-2 C2C YES +DDH ring-2 C3C YES +DDH ring-3 NB YES +DDH ring-3 C1B YES +DDH ring-3 C4B YES +DDH ring-3 C2B YES +DDH ring-3 C3B YES +DDH ring-4 ND YES +DDH ring-4 C4D YES +DDH ring-4 C1D YES +DDH ring-4 C2D YES +DDH ring-4 C3D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DDH acedrg 300 'dictionary generator' +DDH 'acedrg_database' 12 'data source' +DDH rdkit 2019.09.1 'Chemoinformatics tool' +DDH servalcat 0.4.88 'optimization tool' +DDH metalCoord 0.1.47 'metal coordination analysis' diff --git a/e/ELJ.cif b/e/ELJ.cif index 95769481ac..d26b6f248d 100644 --- a/e/ELJ.cif +++ b/e/ELJ.cif @@ -7,138 +7,195 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ELJ ELJ 'chlorido(eta-6-p-cymene)(N-phenyl-2-' NON-POLYMER 51 27 . +ELJ ELJ chlorido(eta-6-p-cymene)(N-phenyl-2-pyridinecarbothioamide)osmium(II) NON-POLYMER 50 26 . data_comp_ELJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ELJ C1 C CR16 0 -30.163 -20.839 22.493 -ELJ C2 C CR16 0.000 -30.799 -20.808 21.263 -ELJ C3 C CR16 0.000 -32.130 -20.435 21.216 -ELJ C4 C CR16 0.000 -32.782 -20.099 22.407 -ELJ C5 C CR56 0.000 -32.094 -20.145 23.619 -ELJ C6 C CR5 0.000 -32.705 -19.809 24.945 -ELJ N1 N N 0.000 -30.777 -20.516 23.656 -ELJ C7 C CR6 0.000 -34.750 -19.381 26.295 -ELJ S1 S S 0.000 -31.690 -19.697 26.296 -ELJ OS1 OS OS 0.000 -29.707 -20.596 25.470 -ELJ C8 C CR16 0.000 -35.069 -18.085 26.698 -ELJ C9 C CR16 0.000 -35.772 -17.869 27.879 -ELJ C10 C CR16 0.000 -36.159 -18.959 28.667 -ELJ C11 C CR16 0.000 -35.847 -20.257 28.272 -ELJ C12 C CR16 0.000 -35.137 -20.456 27.081 -ELJ C13 C CR6 0.000 -30.305 -22.551 26.290 -ELJ C14 C CH1 0.000 -29.843 -21.707 27.354 -ELJ C15 C CH1 0.000 -28.580 -21.114 27.279 -ELJ C16 C CR6 0.000 -27.698 -21.319 26.160 -ELJ C17 C CH1 0.000 -28.162 -22.140 25.124 -ELJ N2 N NH2 0.000 -34.016 -19.620 25.064 -ELJ C18 C CH1 0.000 -29.442 -22.747 25.177 -ELJ C19 C CH3 0.000 -31.663 -23.190 26.354 -ELJ C20 C CH2 0.000 -26.335 -20.653 26.150 -ELJ C21 C CH3 0.000 -25.814 -20.443 27.609 -ELJ C22 C CH3 0.000 -25.293 -21.328 25.290 -ELJ H1 H H 0.000 -29.125 -21.136 22.526 -ELJ H2 H H 0.000 -30.267 -21.069 20.360 -ELJ H3 H H 0.000 -32.658 -20.404 20.274 -ELJ H4 H H 0.000 -33.821 -19.803 22.388 -ELJ H5 H H 0.000 -34.769 -17.244 26.090 -ELJ H6 H H 0.000 -36.018 -16.863 28.187 -ELJ H7 H H 0.000 -36.702 -18.792 29.586 -ELJ H8 H H 0.000 -36.149 -21.100 28.876 -ELJ H9 H H 0.000 -34.888 -21.460 26.771 -ELJ H14 H H 0.000 -32.406 -22.519 25.899 -ELJ H15 H H 0.000 -31.646 -24.144 25.806 -ELJ H16 H H 0.000 -31.932 -23.376 27.404 -ELJ H17 H H 0.000 -26.482 -19.646 25.733 -ELJ H18 H H 0.000 -24.826 -19.960 27.580 -ELJ H19 H H 0.000 -26.519 -19.804 28.161 -ELJ H20 H H 0.000 -25.731 -21.418 28.112 -ELJ H21 H H 0.000 -24.347 -20.769 25.353 -ELJ H22 H H 0.000 -25.135 -22.357 25.645 -ELJ H23 H H 0.000 -25.638 -21.350 24.246 -ELJ H10 H H 0.000 -34.551 -19.645 24.220 -ELJ CL1 CL CL 0.000 -28.336 -18.873 24.963 -ELJ H211 H H 0.000 -28.254 -20.479 28.090 -ELJ H221 H H 0.000 -27.530 -22.314 24.266 -ELJ H231 H H 0.000 -30.472 -21.530 28.214 -ELJ H24 H H 0.000 -29.768 -23.370 24.357 +ELJ OS1 OS1 OS OS 1.00 -29.479 -20.694 25.251 +ELJ C1 C1 C CR16 0 -30.213 -20.558 22.384 +ELJ C2 C2 C CR16 0 -30.991 -20.823 21.284 +ELJ C3 C3 C CR16 0 -32.340 -20.601 21.372 +ELJ C4 C4 C CR16 0 -32.870 -20.127 22.555 +ELJ C5 C5 C CR6 0 -32.016 -19.881 23.631 +ELJ C6 C6 C C 0 -32.470 -19.360 24.975 +ELJ N1 N1 N NRD6 0 -30.694 -20.104 23.548 +ELJ C7 C7 C CR6 0 -34.665 -18.974 26.310 +ELJ S1 S1 S S1 0 -31.205 -19.162 26.056 +ELJ C8 C8 C CR16 0 -36.016 -18.747 26.059 +ELJ C9 C9 C CR16 0 -36.906 -18.572 27.105 +ELJ C10 C10 C CR16 0 -36.473 -18.627 28.406 +ELJ C11 C11 C CR16 0 -35.146 -18.857 28.668 +ELJ C12 C12 C CR16 0 -34.243 -19.034 27.633 +ELJ C13 C13 C CR6 0 -30.225 -22.324 26.642 +ELJ C14 C14 C CR16 0 -29.745 -21.294 27.409 +ELJ C15 C15 C CR16 0 -28.461 -20.831 27.261 +ELJ C16 C16 C CR6 0 -27.601 -21.386 26.333 +ELJ C17 C17 C CR16 0 -28.086 -22.440 25.576 +ELJ N2 N2 N NH1 0 -33.802 -19.150 25.184 +ELJ C18 C18 C CR16 0 -29.372 -22.895 25.733 +ELJ C19 C19 C CH3 0 -31.646 -22.817 26.799 +ELJ C20 C20 C CH1 0 -26.172 -20.847 26.171 +ELJ C21 C21 C CH3 0 -25.104 -21.874 26.578 +ELJ C22 C22 C CH3 0 -25.889 -20.265 24.775 +ELJ CL1 CL1 CL CL -1 -29.104 -18.294 25.305 +ELJ H1 H1 H H 0 -29.284 -20.714 22.323 +ELJ H2 H2 H H 0 -30.605 -21.147 20.488 +ELJ H3 H3 H H 0 -32.900 -20.771 20.633 +ELJ H4 H4 H H 0 -33.783 -19.974 22.622 +ELJ H5 H5 H H 0 -36.329 -18.705 25.171 +ELJ H6 H6 H H 0 -37.817 -18.415 26.919 +ELJ H7 H7 H H 0 -37.085 -18.508 29.116 +ELJ H8 H8 H H 0 -34.844 -18.896 29.561 +ELJ H9 H9 H H 0 -33.342 -19.190 27.831 +ELJ H231 H231 H H 0 -30.322 -20.871 28.024 +ELJ H211 H211 H H 0 -28.175 -20.095 27.778 +ELJ H221 H221 H H 0 -27.537 -22.830 24.915 +ELJ H10 H10 H H 0 -34.250 -19.006 24.453 +ELJ H24 H24 H H 0 -29.689 -23.589 25.178 +ELJ H14 H14 H H 0 -31.958 -23.198 25.960 +ELJ H15 H15 H H 0 -32.226 -22.077 27.047 +ELJ H16 H16 H H 0 -31.679 -23.498 27.492 +ELJ H17 H17 H H 0 -26.091 -20.090 26.810 +ELJ H18 H18 H H 0 -24.228 -21.450 26.596 +ELJ H19 H19 H H 0 -25.094 -22.610 25.941 +ELJ H20 H20 H H 0 -25.310 -22.220 27.463 +ELJ H21 H21 H H 0 -26.582 -19.622 24.548 +ELJ H22 H22 H H 0 -25.886 -20.980 24.115 +ELJ H23 H23 H H 0 -25.025 -19.819 24.774 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ELJ C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +ELJ C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +ELJ C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ELJ C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +ELJ C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNS){1|C<3>,2|H<1>} +ELJ C6 C(C[6a]C[6a]N[6a])(NC[6a]H)(S) +ELJ N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +ELJ C7 C[6a](C[6a]C[6a]H)2(NCH){1|C<3>,2|H<1>} +ELJ S1 S(CC[6a]N) +ELJ C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ELJ C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ELJ C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ELJ C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<3>} +ELJ C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ELJ C13 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +ELJ C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ELJ C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ELJ C16 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +ELJ C17 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ELJ N2 N(C[6a]C[6a]2)(CC[6a]S)(H) +ELJ C18 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +ELJ C19 C(C[6a]C[6a]2)(H)3 +ELJ C20 C(C[6a]C[6a]2)(CH3)2(H) +ELJ C21 C(CC[6a]CH)(H)3 +ELJ C22 C(CC[6a]CH)(H)3 +ELJ CL1 Cl +ELJ H1 H(C[6a]C[6a]N[6a]) +ELJ H2 H(C[6a]C[6a]2) +ELJ H3 H(C[6a]C[6a]2) +ELJ H4 H(C[6a]C[6a]2) +ELJ H5 H(C[6a]C[6a]2) +ELJ H6 H(C[6a]C[6a]2) +ELJ H7 H(C[6a]C[6a]2) +ELJ H8 H(C[6a]C[6a]2) +ELJ H9 H(C[6a]C[6a]2) +ELJ H231 H(C[6a]C[6a]2) +ELJ H211 H(C[6a]C[6a]2) +ELJ H221 H(C[6a]C[6a]2) +ELJ H10 H(NC[6a]C) +ELJ H24 H(C[6a]C[6a]2) +ELJ H14 H(CC[6a]HH) +ELJ H15 H(CC[6a]HH) +ELJ H16 H(CC[6a]HH) +ELJ H17 H(CC[6a]CC) +ELJ H18 H(CCHH) +ELJ H19 H(CCHH) +ELJ H20 H(CCHH) +ELJ H21 H(CCHH) +ELJ H22 H(CCHH) +ELJ H23 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ELJ C1 C2 DOUB 1.377 0.020 1.377 0.020 -ELJ C1 N1 SING 1.343 0.010 1.343 0.010 -ELJ C1 H1 SING 1.082 0.013 0.940 0.015 -ELJ C2 C3 SING 1.373 0.020 1.373 0.020 -ELJ C2 H2 SING 1.082 0.013 0.945 0.020 -ELJ C3 C4 DOUB 1.379 0.020 1.379 0.020 -ELJ C3 H3 SING 1.082 0.013 0.958 0.020 -ELJ C4 C5 SING 1.385 0.018 1.385 0.018 -ELJ C4 H4 SING 1.082 0.013 0.946 0.020 -ELJ C5 C6 SING 1.425 0.020 1.425 0.020 -ELJ C5 N1 DOUB 1.376 0.020 1.376 0.020 -ELJ C6 S1 DOUB 1.734 0.020 1.734 0.020 -ELJ C6 N2 SING 1.358 0.020 1.358 0.020 -ELJ N1 OS1 SING 2.088 0.020 2.088 0.020 -ELJ C7 C8 DOUB 1.387 0.014 1.387 0.014 -ELJ C7 C12 SING 1.387 0.014 1.387 0.014 -ELJ C7 N2 SING 1.427 0.020 1.427 0.020 -ELJ S1 OS1 SING 2.661 0.020 2.661 0.020 -ELJ C8 C9 SING 1.383 0.016 1.383 0.016 -ELJ C8 H5 SING 1.082 0.013 0.951 0.020 -ELJ C9 C10 DOUB 1.373 0.020 1.373 0.020 -ELJ C9 H6 SING 1.082 0.013 0.958 0.020 -ELJ C10 C11 SING 1.373 0.020 1.373 0.020 -ELJ C10 H7 SING 1.082 0.013 0.958 0.020 -ELJ C11 C12 DOUB 1.383 0.016 1.383 0.016 -ELJ C11 H8 SING 1.082 0.013 0.958 0.020 -ELJ C12 H9 SING 1.082 0.013 0.951 0.020 -ELJ C13 C14 SING 1.423 0.014 1.423 0.014 -ELJ C13 C18 DOUB 1.423 0.014 1.423 0.014 -ELJ C13 C19 SING 1.506 0.016 1.506 0.016 -ELJ C14 C15 DOUB 1.417 0.015 1.417 0.015 -ELJ C15 C16 SING 1.423 0.014 1.423 0.014 -ELJ C16 C17 DOUB 1.423 0.014 1.423 0.014 -ELJ C16 C20 SING 1.508 0.010 1.508 0.010 -ELJ C17 C18 SING 1.417 0.015 1.417 0.015 -ELJ N2 H10 SING 1.016 0.010 0.883 0.020 -ELJ C19 H14 SING 1.089 0.010 0.976 0.011 -ELJ C19 H15 SING 1.089 0.010 0.976 0.011 -ELJ C19 H16 SING 1.089 0.010 0.976 0.011 -ELJ C20 C21 SING 1.526 0.019 1.526 0.019 -ELJ C20 C22 SING 1.526 0.019 1.526 0.019 -ELJ C20 H17 SING 1.089 0.010 0.999 0.013 -ELJ C21 H18 SING 1.089 0.010 0.974 0.020 -ELJ C21 H19 SING 1.089 0.010 0.974 0.020 -ELJ C21 H20 SING 1.089 0.010 0.974 0.020 -ELJ C22 H21 SING 1.089 0.010 0.974 0.020 -ELJ C22 H22 SING 1.089 0.010 0.974 0.020 -ELJ C22 H23 SING 1.089 0.010 0.974 0.020 -ELJ OS1 CL1 SING 2.411 0.020 2.411 0.020 -ELJ H211 C15 SING 1.089 0.010 0.973 0.020 -ELJ C17 H221 SING 1.089 0.010 0.973 0.020 -ELJ C14 H231 SING 1.089 0.010 0.973 0.020 -ELJ C18 H24 SING 1.089 0.010 0.973 0.020 -ELJ OS1 C13 SING 2.228 0.020 2.228 0.020 -ELJ OS1 C14 SING 2.199 0.020 2.199 0.020 -ELJ OS1 C15 SING 2.199 0.020 2.199 0.020 -ELJ OS1 C16 SING 2.228 0.020 2.228 0.020 -ELJ OS1 C17 SING 2.199 0.020 2.199 0.020 -ELJ OS1 C18 SING 2.199 0.020 2.199 0.020 +ELJ N1 OS1 SING n 2.150 0.04 2.150 0.04 +ELJ S1 OS1 SING n 2.460 0.04 2.460 0.04 +ELJ OS1 CL1 SING n 2.430 0.04 2.430 0.04 +ELJ OS1 C13 SING n 2.200 0.04 2.200 0.04 +ELJ OS1 C14 SING n 2.200 0.04 2.200 0.04 +ELJ OS1 C15 SING n 2.200 0.04 2.200 0.04 +ELJ OS1 C16 SING n 2.200 0.04 2.200 0.04 +ELJ OS1 C17 SING n 2.200 0.04 2.200 0.04 +ELJ OS1 C18 SING n 2.200 0.04 2.200 0.04 +ELJ C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 +ELJ C1 N1 SINGLE y 1.338 0.0108 1.338 0.0108 +ELJ C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 +ELJ C3 C4 DOUBLE y 1.380 0.0102 1.380 0.0102 +ELJ C4 C5 SINGLE y 1.389 0.0100 1.389 0.0100 +ELJ C5 C6 SINGLE n 1.499 0.0100 1.499 0.0100 +ELJ C5 N1 DOUBLE y 1.340 0.0103 1.340 0.0103 +ELJ C6 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 +ELJ C6 N2 SINGLE n 1.341 0.0142 1.341 0.0142 +ELJ C7 C8 DOUBLE y 1.386 0.0103 1.386 0.0103 +ELJ C7 C12 SINGLE y 1.386 0.0103 1.386 0.0103 +ELJ C7 N2 SINGLE n 1.417 0.0106 1.417 0.0106 +ELJ C8 C9 SINGLE y 1.385 0.0100 1.385 0.0100 +ELJ C9 C10 DOUBLE y 1.376 0.0128 1.376 0.0128 +ELJ C10 C11 SINGLE y 1.376 0.0128 1.376 0.0128 +ELJ C11 C12 DOUBLE y 1.385 0.0100 1.385 0.0100 +ELJ C13 C14 DOUBLE y 1.382 0.0140 1.382 0.0140 +ELJ C13 C18 SINGLE y 1.382 0.0140 1.382 0.0140 +ELJ C13 C19 SINGLE n 1.505 0.0200 1.505 0.0200 +ELJ C14 C15 SINGLE y 1.384 0.0132 1.384 0.0132 +ELJ C15 C16 DOUBLE y 1.387 0.0120 1.387 0.0120 +ELJ C16 C17 SINGLE y 1.387 0.0120 1.387 0.0120 +ELJ C16 C20 SINGLE n 1.523 0.0118 1.523 0.0118 +ELJ C17 C18 DOUBLE y 1.384 0.0132 1.384 0.0132 +ELJ C20 C21 SINGLE n 1.526 0.0144 1.526 0.0144 +ELJ C20 C22 SINGLE n 1.526 0.0144 1.526 0.0144 +ELJ C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +ELJ C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +ELJ C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +ELJ C4 H4 SINGLE n 1.085 0.0150 0.933 0.0200 +ELJ C8 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +ELJ C9 H6 SINGLE n 1.085 0.0150 0.943 0.0182 +ELJ C10 H7 SINGLE n 1.085 0.0150 0.944 0.0170 +ELJ C11 H8 SINGLE n 1.085 0.0150 0.943 0.0182 +ELJ C12 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +ELJ C14 H231 SINGLE n 1.085 0.0150 0.944 0.0143 +ELJ C15 H211 SINGLE n 1.085 0.0150 0.944 0.0143 +ELJ C17 H221 SINGLE n 1.085 0.0150 0.944 0.0143 +ELJ N2 H10 SINGLE n 1.013 0.0120 0.879 0.0200 +ELJ C18 H24 SINGLE n 1.085 0.0150 0.944 0.0143 +ELJ C19 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +ELJ C19 H15 SINGLE n 1.092 0.0100 0.972 0.0144 +ELJ C19 H16 SINGLE n 1.092 0.0100 0.972 0.0144 +ELJ C20 H17 SINGLE n 1.092 0.0100 0.993 0.0145 +ELJ C21 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C21 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C21 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C22 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C22 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +ELJ C22 H23 SINGLE n 1.092 0.0100 0.972 0.0148 loop_ _chem_comp_angle.comp_id @@ -147,289 +204,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ELJ C2 C1 N1 121.703 0.70 -ELJ C2 C1 H1 119.376 0.85 -ELJ N1 C1 H1 118.921 0.37 -ELJ C1 C2 C3 119.244 1.43 -ELJ C1 C2 H2 120.204 0.71 -ELJ C3 C2 H2 120.552 1.02 -ELJ C2 C3 C4 119.453 1.22 -ELJ C2 C3 H3 120.534 0.98 -ELJ C4 C3 H3 120.013 1.05 -ELJ C3 C4 C5 119.277 1.10 -ELJ C3 C4 H4 120.552 1.05 -ELJ C5 C4 H4 120.170 0.97 -ELJ C4 C5 C6 129.125 0.48 -ELJ C4 C5 N1 121.393 0.62 -ELJ C6 C5 N1 109.482 2.67 -ELJ C5 C6 S1 109.011 2.88 -ELJ C5 C6 N2 125.897 3.00 -ELJ S1 C6 N2 125.092 2.99 -ELJ C1 N1 C5 118.930 1.15 -ELJ C1 N1 OS1 133.901 3.00 -ELJ C5 N1 OS1 107.169 3.00 -ELJ C8 C7 C12 119.330 1.06 -ELJ C8 C7 N2 120.335 3.00 -ELJ C12 C7 N2 120.335 3.00 -ELJ C6 S1 OS1 107.169 0.18 -ELJ N1 OS1 S1 67.793 3.00 -ELJ N1 OS1 S1 81.793 3.00 -ELJ N1 OS1 S1 120.000 3.00 -ELJ N1 OS1 S1 135.586 3.00 -ELJ N1 OS1 S1 139.107 3.00 -ELJ N1 OS1 CL1 67.793 3.00 -ELJ N1 OS1 CL1 81.793 3.00 -ELJ N1 OS1 CL1 120.000 3.00 -ELJ N1 OS1 CL1 135.586 3.00 -ELJ N1 OS1 CL1 139.107 3.00 -ELJ N1 OS1 C13 67.793 3.00 -ELJ N1 OS1 C13 81.793 3.00 -ELJ N1 OS1 C13 120.000 3.00 -ELJ N1 OS1 C13 135.586 3.00 -ELJ N1 OS1 C13 139.107 3.00 -ELJ N1 OS1 C14 67.793 3.00 -ELJ N1 OS1 C14 81.793 3.00 -ELJ N1 OS1 C14 120.000 3.00 -ELJ N1 OS1 C14 135.586 3.00 -ELJ N1 OS1 C14 139.107 3.00 -ELJ N1 OS1 C15 67.793 3.00 -ELJ N1 OS1 C15 81.793 3.00 -ELJ N1 OS1 C15 120.000 3.00 -ELJ N1 OS1 C15 135.586 3.00 -ELJ N1 OS1 C15 139.107 3.00 -ELJ N1 OS1 C16 67.793 3.00 -ELJ N1 OS1 C16 81.793 3.00 -ELJ N1 OS1 C16 120.000 3.00 -ELJ N1 OS1 C16 135.586 3.00 -ELJ N1 OS1 C16 139.107 3.00 -ELJ N1 OS1 C17 67.793 3.00 -ELJ N1 OS1 C17 81.793 3.00 -ELJ N1 OS1 C17 120.000 3.00 -ELJ N1 OS1 C17 135.586 3.00 -ELJ N1 OS1 C17 139.107 3.00 -ELJ N1 OS1 C18 67.793 3.00 -ELJ N1 OS1 C18 81.793 3.00 -ELJ N1 OS1 C18 120.000 3.00 -ELJ N1 OS1 C18 135.586 3.00 -ELJ N1 OS1 C18 139.107 3.00 -ELJ S1 OS1 CL1 67.793 3.00 -ELJ S1 OS1 CL1 81.793 3.00 -ELJ S1 OS1 CL1 120.000 3.00 -ELJ S1 OS1 CL1 135.586 3.00 -ELJ S1 OS1 CL1 139.107 3.00 -ELJ S1 OS1 C13 67.793 3.00 -ELJ S1 OS1 C13 81.793 3.00 -ELJ S1 OS1 C13 120.000 3.00 -ELJ S1 OS1 C13 135.586 3.00 -ELJ S1 OS1 C13 139.107 3.00 -ELJ S1 OS1 C14 67.793 3.00 -ELJ S1 OS1 C14 81.793 3.00 -ELJ S1 OS1 C14 120.000 3.00 -ELJ S1 OS1 C14 135.586 3.00 -ELJ S1 OS1 C14 139.107 3.00 -ELJ S1 OS1 C15 67.793 3.00 -ELJ S1 OS1 C15 81.793 3.00 -ELJ S1 OS1 C15 120.000 3.00 -ELJ S1 OS1 C15 135.586 3.00 -ELJ S1 OS1 C15 139.107 3.00 -ELJ S1 OS1 C16 67.793 3.00 -ELJ S1 OS1 C16 81.793 3.00 -ELJ S1 OS1 C16 120.000 3.00 -ELJ S1 OS1 C16 135.586 3.00 -ELJ S1 OS1 C16 139.107 3.00 -ELJ S1 OS1 C17 67.793 3.00 -ELJ S1 OS1 C17 81.793 3.00 -ELJ S1 OS1 C17 120.000 3.00 -ELJ S1 OS1 C17 135.586 3.00 -ELJ S1 OS1 C17 139.107 3.00 -ELJ S1 OS1 C18 67.793 3.00 -ELJ S1 OS1 C18 81.793 3.00 -ELJ S1 OS1 C18 120.000 3.00 -ELJ S1 OS1 C18 135.586 3.00 -ELJ S1 OS1 C18 139.107 3.00 -ELJ CL1 OS1 C13 67.793 3.00 -ELJ CL1 OS1 C13 81.793 3.00 -ELJ CL1 OS1 C13 120.000 3.00 -ELJ CL1 OS1 C13 135.586 3.00 -ELJ CL1 OS1 C13 139.107 3.00 -ELJ CL1 OS1 C14 67.793 3.00 -ELJ CL1 OS1 C14 81.793 3.00 -ELJ CL1 OS1 C14 120.000 3.00 -ELJ CL1 OS1 C14 135.586 3.00 -ELJ CL1 OS1 C14 139.107 3.00 -ELJ CL1 OS1 C15 67.793 3.00 -ELJ CL1 OS1 C15 81.793 3.00 -ELJ CL1 OS1 C15 120.000 3.00 -ELJ CL1 OS1 C15 135.586 3.00 -ELJ CL1 OS1 C15 139.107 3.00 -ELJ CL1 OS1 C16 67.793 3.00 -ELJ CL1 OS1 C16 81.793 3.00 -ELJ CL1 OS1 C16 120.000 3.00 -ELJ CL1 OS1 C16 135.586 3.00 -ELJ CL1 OS1 C16 139.107 3.00 -ELJ CL1 OS1 C17 67.793 3.00 -ELJ CL1 OS1 C17 81.793 3.00 -ELJ CL1 OS1 C17 120.000 3.00 -ELJ CL1 OS1 C17 135.586 3.00 -ELJ CL1 OS1 C17 139.107 3.00 -ELJ CL1 OS1 C18 67.793 3.00 -ELJ CL1 OS1 C18 81.793 3.00 -ELJ CL1 OS1 C18 120.000 3.00 -ELJ CL1 OS1 C18 135.586 3.00 -ELJ CL1 OS1 C18 139.107 3.00 -ELJ C13 OS1 C14 67.793 3.00 -ELJ C13 OS1 C14 81.793 3.00 -ELJ C13 OS1 C14 120.000 3.00 -ELJ C13 OS1 C14 135.586 3.00 -ELJ C13 OS1 C14 139.107 3.00 -ELJ C13 OS1 C15 67.793 3.00 -ELJ C13 OS1 C15 81.793 3.00 -ELJ C13 OS1 C15 120.000 3.00 -ELJ C13 OS1 C15 135.586 3.00 -ELJ C13 OS1 C15 139.107 3.00 -ELJ C13 OS1 C16 67.793 3.00 -ELJ C13 OS1 C16 81.793 3.00 -ELJ C13 OS1 C16 120.000 3.00 -ELJ C13 OS1 C16 135.586 3.00 -ELJ C13 OS1 C16 139.107 3.00 -ELJ C13 OS1 C17 67.793 3.00 -ELJ C13 OS1 C17 81.793 3.00 -ELJ C13 OS1 C17 120.000 3.00 -ELJ C13 OS1 C17 135.586 3.00 -ELJ C13 OS1 C17 139.107 3.00 -ELJ C13 OS1 C18 67.793 3.00 -ELJ C13 OS1 C18 81.793 3.00 -ELJ C13 OS1 C18 120.000 3.00 -ELJ C13 OS1 C18 135.586 3.00 -ELJ C13 OS1 C18 139.107 3.00 -ELJ C14 OS1 C15 67.793 3.00 -ELJ C14 OS1 C15 81.793 3.00 -ELJ C14 OS1 C15 120.000 3.00 -ELJ C14 OS1 C15 135.586 3.00 -ELJ C14 OS1 C15 139.107 3.00 -ELJ C14 OS1 C16 67.793 3.00 -ELJ C14 OS1 C16 81.793 3.00 -ELJ C14 OS1 C16 120.000 3.00 -ELJ C14 OS1 C16 135.586 3.00 -ELJ C14 OS1 C16 139.107 3.00 -ELJ C14 OS1 C17 67.793 3.00 -ELJ C14 OS1 C17 81.793 3.00 -ELJ C14 OS1 C17 120.000 3.00 -ELJ C14 OS1 C17 135.586 3.00 -ELJ C14 OS1 C17 139.107 3.00 -ELJ C14 OS1 C18 67.793 3.00 -ELJ C14 OS1 C18 81.793 3.00 -ELJ C14 OS1 C18 120.000 3.00 -ELJ C14 OS1 C18 135.586 3.00 -ELJ C14 OS1 C18 139.107 3.00 -ELJ C15 OS1 C16 67.793 3.00 -ELJ C15 OS1 C16 81.793 3.00 -ELJ C15 OS1 C16 120.000 3.00 -ELJ C15 OS1 C16 135.586 3.00 -ELJ C15 OS1 C16 139.107 3.00 -ELJ C15 OS1 C17 67.793 3.00 -ELJ C15 OS1 C17 81.793 3.00 -ELJ C15 OS1 C17 120.000 3.00 -ELJ C15 OS1 C17 135.586 3.00 -ELJ C15 OS1 C17 139.107 3.00 -ELJ C15 OS1 C18 67.793 3.00 -ELJ C15 OS1 C18 81.793 3.00 -ELJ C15 OS1 C18 120.000 3.00 -ELJ C15 OS1 C18 135.586 3.00 -ELJ C15 OS1 C18 139.107 3.00 -ELJ C16 OS1 C17 67.793 3.00 -ELJ C16 OS1 C17 81.793 3.00 -ELJ C16 OS1 C17 120.000 3.00 -ELJ C16 OS1 C17 135.586 3.00 -ELJ C16 OS1 C17 139.107 3.00 -ELJ C16 OS1 C18 67.793 3.00 -ELJ C16 OS1 C18 81.793 3.00 -ELJ C16 OS1 C18 120.000 3.00 -ELJ C16 OS1 C18 135.586 3.00 -ELJ C16 OS1 C18 139.107 3.00 -ELJ C17 OS1 C18 67.793 3.00 -ELJ C17 OS1 C18 81.793 3.00 -ELJ C17 OS1 C18 120.000 3.00 -ELJ C17 OS1 C18 135.586 3.00 -ELJ C17 OS1 C18 139.107 3.00 -ELJ C7 C8 C9 119.840 0.89 -ELJ C7 C8 H5 119.909 0.78 -ELJ C9 C8 H5 120.251 0.91 -ELJ C8 C9 C10 120.514 0.86 -ELJ C8 C9 H6 119.672 0.93 -ELJ C10 C9 H6 119.814 1.29 -ELJ C9 C10 C11 119.963 1.40 -ELJ C9 C10 H7 120.018 1.29 -ELJ C11 C10 H7 120.018 1.29 -ELJ C10 C11 C12 120.514 0.86 -ELJ C10 C11 H8 119.814 1.29 -ELJ C12 C11 H8 119.672 0.93 -ELJ C7 C12 C11 119.840 0.89 -ELJ C7 C12 H9 119.909 0.78 -ELJ C11 C12 H9 120.251 0.91 -ELJ C14 C13 C18 118.118 1.32 -ELJ C14 C13 C19 120.824 0.88 -ELJ C14 C13 OS1 60.000 1.63 -ELJ C18 C13 C19 120.824 0.88 -ELJ C18 C13 OS1 60.000 1.63 -ELJ C19 C13 OS1 128.661 3.00 -ELJ C13 C14 C15 120.941 1.15 -ELJ C13 C14 H231 119.266 0.63 -ELJ C13 C14 OS1 60.000 1.63 -ELJ C15 C14 H231 119.447 0.68 -ELJ C15 C14 OS1 60.000 1.63 -ELJ H231 C14 OS1 124.877 3.00 -ELJ C14 C15 C16 120.941 1.15 -ELJ C14 C15 H211 119.447 0.68 -ELJ C14 C15 OS1 60.000 1.63 -ELJ C16 C15 H211 119.266 0.63 -ELJ C16 C15 OS1 60.000 1.63 -ELJ H211 C15 OS1 124.877 3.00 -ELJ C15 C16 C17 118.118 1.32 -ELJ C15 C16 C20 121.629 1.96 -ELJ C15 C16 OS1 60.000 1.63 -ELJ C17 C16 C20 121.629 1.96 -ELJ C17 C16 OS1 60.000 1.63 -ELJ C20 C16 OS1 128.661 3.00 -ELJ C16 C17 C18 120.941 1.15 -ELJ C16 C17 H221 119.266 0.63 -ELJ C16 C17 OS1 60.000 1.63 -ELJ C18 C17 H221 119.447 0.68 -ELJ C18 C17 OS1 60.000 1.63 -ELJ H221 C17 OS1 124.877 3.00 -ELJ C6 N2 C7 127.591 1.89 -ELJ C6 N2 H10 118.098 1.58 -ELJ C7 N2 H10 114.311 2.93 -ELJ C13 C18 C17 120.941 1.15 -ELJ C13 C18 H24 119.266 0.63 -ELJ C13 C18 OS1 60.000 1.63 -ELJ C17 C18 H24 119.447 0.68 -ELJ C17 C18 OS1 60.000 1.63 -ELJ H24 C18 OS1 124.877 3.00 -ELJ C13 C19 H14 109.466 0.10 -ELJ C13 C19 H15 109.466 0.10 -ELJ C13 C19 H16 109.466 0.10 -ELJ H14 C19 H15 109.464 3.00 -ELJ H14 C19 H16 109.464 3.00 -ELJ H15 C19 H16 109.464 3.00 -ELJ C16 C20 C21 111.623 2.69 -ELJ C16 C20 C22 111.623 2.69 -ELJ C16 C20 H17 107.710 1.71 -ELJ C21 C20 C22 110.487 3.00 -ELJ C21 C20 H17 107.669 1.77 -ELJ C22 C20 H17 107.669 1.77 -ELJ C20 C21 H18 109.470 3.00 -ELJ C20 C21 H19 109.470 3.00 -ELJ C20 C21 H20 109.470 3.00 -ELJ H18 C21 H19 109.300 1.49 -ELJ H18 C21 H20 109.300 1.49 -ELJ H19 C21 H20 109.300 1.49 -ELJ C20 C22 H21 109.470 3.00 -ELJ C20 C22 H22 109.470 3.00 -ELJ C20 C22 H23 109.470 3.00 -ELJ H21 C22 H22 109.300 1.49 -ELJ H21 C22 H23 109.300 1.49 -ELJ H22 C22 H23 109.300 1.49 +ELJ OS1 N1 C1 121.4515 5.0 +ELJ OS1 N1 C5 121.4515 5.0 +ELJ OS1 S1 C6 109.47 5.0 +ELJ OS1 C13 C14 109.47 5.0 +ELJ OS1 C13 C18 109.47 5.0 +ELJ OS1 C13 C19 109.47 5.0 +ELJ OS1 C14 C13 109.47 5.0 +ELJ OS1 C14 C15 109.47 5.0 +ELJ OS1 C14 H231 109.47 5.0 +ELJ OS1 C15 C14 109.47 5.0 +ELJ OS1 C15 C16 109.47 5.0 +ELJ OS1 C15 H211 109.47 5.0 +ELJ OS1 C16 C15 109.47 5.0 +ELJ OS1 C16 C17 109.47 5.0 +ELJ OS1 C16 C20 109.47 5.0 +ELJ OS1 C17 C16 109.47 5.0 +ELJ OS1 C17 C18 109.47 5.0 +ELJ OS1 C17 H221 109.47 5.0 +ELJ OS1 C18 C13 109.47 5.0 +ELJ OS1 C18 C17 109.47 5.0 +ELJ OS1 C18 H24 109.47 5.0 +ELJ C2 C1 N1 123.721 1.50 +ELJ C2 C1 H1 118.409 1.50 +ELJ N1 C1 H1 117.870 1.50 +ELJ C1 C2 C3 118.522 1.50 +ELJ C1 C2 H2 120.672 1.50 +ELJ C3 C2 H2 120.806 1.50 +ELJ C2 C3 C4 119.140 1.50 +ELJ C2 C3 H3 120.445 1.50 +ELJ C4 C3 H3 120.414 1.50 +ELJ C3 C4 C5 118.721 1.50 +ELJ C3 C4 H4 120.640 1.50 +ELJ C5 C4 H4 120.638 1.50 +ELJ C4 C5 C6 121.029 1.50 +ELJ C4 C5 N1 122.799 1.50 +ELJ C6 C5 N1 116.172 1.50 +ELJ C5 C6 S1 122.073 3.00 +ELJ C5 C6 N2 114.266 1.50 +ELJ S1 C6 N2 123.661 3.00 +ELJ C1 N1 C5 117.097 1.50 +ELJ C8 C7 C12 119.361 1.50 +ELJ C8 C7 N2 120.319 3.00 +ELJ C12 C7 N2 120.319 3.00 +ELJ C7 C8 C9 119.834 1.50 +ELJ C7 C8 H5 119.991 1.50 +ELJ C9 C8 H5 120.175 1.50 +ELJ C8 C9 C10 120.525 1.50 +ELJ C8 C9 H6 119.586 1.50 +ELJ C10 C9 H6 119.889 1.50 +ELJ C9 C10 C11 119.922 1.50 +ELJ C9 C10 H7 120.039 1.50 +ELJ C11 C10 H7 120.039 1.50 +ELJ C10 C11 C12 120.525 1.50 +ELJ C10 C11 H8 119.889 1.50 +ELJ C12 C11 H8 119.586 1.50 +ELJ C7 C12 C11 119.834 1.50 +ELJ C7 C12 H9 119.991 1.50 +ELJ C11 C12 H9 120.175 1.50 +ELJ C14 C13 C18 117.851 1.50 +ELJ C14 C13 C19 121.074 1.75 +ELJ C18 C13 C19 121.074 1.75 +ELJ C13 C14 C15 121.194 1.50 +ELJ C13 C14 H231 119.278 1.50 +ELJ C15 C14 H231 119.528 1.50 +ELJ C14 C15 C16 120.951 1.50 +ELJ C14 C15 H211 119.591 1.50 +ELJ C16 C15 H211 119.452 1.50 +ELJ C15 C16 C17 117.870 1.50 +ELJ C15 C16 C20 121.065 1.83 +ELJ C17 C16 C20 121.065 1.83 +ELJ C16 C17 C18 120.951 1.50 +ELJ C16 C17 H221 119.452 1.50 +ELJ C18 C17 H221 119.591 1.50 +ELJ C6 N2 C7 128.349 3.00 +ELJ C6 N2 H10 116.629 3.00 +ELJ C7 N2 H10 115.022 3.00 +ELJ C13 C18 C17 121.194 1.50 +ELJ C13 C18 H24 119.278 1.50 +ELJ C17 C18 H24 119.528 1.50 +ELJ C13 C19 H14 109.565 1.50 +ELJ C13 C19 H15 109.565 1.50 +ELJ C13 C19 H16 109.565 1.50 +ELJ H14 C19 H15 109.334 1.91 +ELJ H14 C19 H16 109.334 1.91 +ELJ H15 C19 H16 109.334 1.91 +ELJ C16 C20 C21 111.981 3.00 +ELJ C16 C20 C22 111.981 3.00 +ELJ C16 C20 H17 106.823 3.00 +ELJ C21 C20 C22 110.205 1.68 +ELJ C21 C20 H17 107.636 1.50 +ELJ C22 C20 H17 107.636 1.50 +ELJ C20 C21 H18 109.530 1.50 +ELJ C20 C21 H19 109.530 1.50 +ELJ C20 C21 H20 109.530 1.50 +ELJ H18 C21 H19 109.394 1.50 +ELJ H18 C21 H20 109.394 1.50 +ELJ H19 C21 H20 109.394 1.50 +ELJ C20 C22 H21 109.530 1.50 +ELJ C20 C22 H22 109.530 1.50 +ELJ C20 C22 H23 109.530 1.50 +ELJ H21 C22 H22 109.394 1.50 +ELJ H21 C22 H23 109.394 1.50 +ELJ H22 C22 H23 109.394 1.50 loop_ _chem_comp_tor.comp_id @@ -441,252 +318,121 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ELJ P_sp2_sp2_1 C12 C7 C8 C9 0.000 10.00 2 -ELJ P_sp2_sp2_2 C12 C7 C8 H5 180.000 10.00 2 -ELJ P_sp2_sp2_3 N2 C7 C8 C9 180.000 10.00 2 -ELJ P_sp2_sp2_4 N2 C7 C8 H5 0.000 10.00 2 -ELJ P_sp2_sp2_5 C7 C8 C9 C10 0.000 10.00 2 -ELJ P_sp2_sp2_6 C7 C8 C9 H6 180.000 10.00 2 -ELJ P_sp2_sp2_7 H5 C8 C9 C10 180.000 10.00 2 -ELJ P_sp2_sp2_8 H5 C8 C9 H6 0.000 10.00 2 -ELJ P_sp2_sp2_9 C11 C10 C9 C8 0.000 10.00 2 -ELJ P_sp2_sp2_10 C11 C10 C9 H6 180.000 10.00 2 -ELJ P_sp2_sp2_11 H7 C10 C9 C8 180.000 10.00 2 -ELJ P_sp2_sp2_12 H7 C10 C9 H6 0.000 10.00 2 -ELJ P_sp2_sp2_13 C9 C10 C11 C12 0.000 10.00 2 -ELJ P_sp2_sp2_14 C9 C10 C11 H8 180.000 10.00 2 -ELJ P_sp2_sp2_15 H7 C10 C11 C12 180.000 10.00 2 -ELJ P_sp2_sp2_16 H7 C10 C11 H8 0.000 10.00 2 -ELJ P_sp2_sp2_17 C10 C11 C12 C7 0.000 10.00 2 -ELJ P_sp2_sp2_18 C10 C11 C12 H9 180.000 10.00 2 -ELJ P_sp2_sp2_19 H8 C11 C12 C7 180.000 10.00 2 -ELJ P_sp2_sp2_20 H8 C11 C12 H9 0.000 10.00 2 -ELJ P_sp2_sp2_21 C18 C13 C14 C15 0.000 10.00 2 -ELJ P_sp2_sp2_22 C18 C13 C14 H231 180.000 10.00 2 -ELJ sp2_sp2_1 C18 C13 C14 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_23 C19 C13 C14 C15 180.000 10.00 2 -ELJ P_sp2_sp2_24 C19 C13 C14 H231 0.000 10.00 2 -ELJ sp2_sp2_2 C19 C13 C14 OS1 0.000 5.00 2 -ELJ sp2_sp2_3 OS1 C13 C14 C15 0.000 5.00 2 -ELJ sp2_sp2_4 OS1 C13 C14 H231 0.000 5.00 2 -ELJ sp2_sp2_5 OS1 C13 C14 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_25 C13 C14 C15 C16 0.000 10.00 2 -ELJ P_sp2_sp2_26 C13 C14 C15 H211 180.000 10.00 2 -ELJ sp2_sp2_6 C13 C14 C15 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_27 H231 C14 C15 C16 180.000 10.00 2 -ELJ P_sp2_sp2_28 H231 C14 C15 H211 0.000 10.00 2 -ELJ sp2_sp2_7 H231 C14 C15 OS1 0.000 5.00 2 -ELJ sp2_sp2_8 OS1 C14 C15 C16 0.000 5.00 2 -ELJ sp2_sp2_9 OS1 C14 C15 H211 0.000 5.00 2 -ELJ sp2_sp2_10 OS1 C14 C15 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_29 C14 C15 C16 C17 0.000 10.00 2 -ELJ P_sp2_sp2_30 C14 C15 C16 C20 180.000 10.00 2 -ELJ sp2_sp2_11 C14 C15 C16 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_31 H211 C15 C16 C17 180.000 10.00 2 -ELJ P_sp2_sp2_32 H211 C15 C16 C20 0.000 10.00 2 -ELJ sp2_sp2_12 H211 C15 C16 OS1 0.000 5.00 2 -ELJ sp2_sp2_13 OS1 C15 C16 C17 0.000 5.00 2 -ELJ sp2_sp2_14 OS1 C15 C16 C20 0.000 5.00 2 -ELJ sp2_sp2_15 OS1 C15 C16 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_33 C15 C16 C17 C18 0.000 10.00 2 -ELJ P_sp2_sp2_34 C15 C16 C17 H221 180.000 10.00 2 -ELJ sp2_sp2_16 C15 C16 C17 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_35 C20 C16 C17 C18 180.000 10.00 2 -ELJ P_sp2_sp2_36 C20 C16 C17 H221 0.000 10.00 2 -ELJ sp2_sp2_17 C20 C16 C17 OS1 0.000 5.00 2 -ELJ sp2_sp2_18 OS1 C16 C17 C18 0.000 5.00 2 -ELJ sp2_sp2_19 OS1 C16 C17 H221 0.000 5.00 2 -ELJ sp2_sp2_20 OS1 C16 C17 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_37 C16 C17 C18 C13 0.000 10.00 2 -ELJ P_sp2_sp2_38 C16 C17 C18 H24 180.000 10.00 2 -ELJ sp2_sp2_21 C16 C17 C18 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_39 H221 C17 C18 C13 180.000 10.00 2 -ELJ P_sp2_sp2_40 H221 C17 C18 H24 0.000 10.00 2 -ELJ sp2_sp2_22 H221 C17 C18 OS1 0.000 5.00 2 -ELJ sp2_sp2_23 OS1 C17 C18 C13 0.000 5.00 2 -ELJ sp2_sp2_24 OS1 C17 C18 H24 0.000 5.00 2 -ELJ sp2_sp2_25 OS1 C17 C18 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_41 C18 C13 C14 C15 0.000 10.00 2 -ELJ P_sp2_sp2_42 C18 C13 C14 H231 180.000 10.00 2 -ELJ sp2_sp2_26 C18 C13 C14 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_43 C19 C13 C14 C15 180.000 10.00 2 -ELJ P_sp2_sp2_44 C19 C13 C14 H231 0.000 10.00 2 -ELJ sp2_sp2_27 C19 C13 C14 OS1 0.000 5.00 2 -ELJ sp2_sp2_28 OS1 C13 C14 C15 0.000 5.00 2 -ELJ sp2_sp2_29 OS1 C13 C14 H231 0.000 5.00 2 -ELJ sp2_sp2_30 OS1 C13 C14 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_45 C14 C13 C18 C17 0.000 10.00 2 -ELJ P_sp2_sp2_46 C14 C13 C18 H24 180.000 10.00 2 -ELJ sp2_sp2_31 C14 C13 C18 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_47 C19 C13 C18 C17 180.000 10.00 2 -ELJ P_sp2_sp2_48 C19 C13 C18 H24 0.000 10.00 2 -ELJ sp2_sp2_32 C19 C13 C18 OS1 0.000 5.00 2 -ELJ sp2_sp2_33 OS1 C13 C18 C17 0.000 5.00 2 -ELJ sp2_sp2_34 OS1 C13 C18 H24 0.000 5.00 2 -ELJ sp2_sp2_35 OS1 C13 C18 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_49 C13 C14 C15 C16 0.000 10.00 2 -ELJ P_sp2_sp2_50 C13 C14 C15 H211 180.000 10.00 2 -ELJ sp2_sp2_36 C13 C14 C15 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_51 H231 C14 C15 C16 180.000 10.00 2 -ELJ P_sp2_sp2_52 H231 C14 C15 H211 0.000 10.00 2 -ELJ sp2_sp2_37 H231 C14 C15 OS1 0.000 5.00 2 -ELJ sp2_sp2_38 OS1 C14 C15 C16 0.000 5.00 2 -ELJ sp2_sp2_39 OS1 C14 C15 H211 0.000 5.00 2 -ELJ sp2_sp2_40 OS1 C14 C15 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_53 C14 C15 C16 C17 0.000 10.00 2 -ELJ P_sp2_sp2_54 C14 C15 C16 C20 180.000 10.00 2 -ELJ sp2_sp2_41 C14 C15 C16 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_55 H211 C15 C16 C17 180.000 10.00 2 -ELJ P_sp2_sp2_56 H211 C15 C16 C20 0.000 10.00 2 -ELJ sp2_sp2_42 H211 C15 C16 OS1 0.000 5.00 2 -ELJ sp2_sp2_43 OS1 C15 C16 C17 0.000 5.00 2 -ELJ sp2_sp2_44 OS1 C15 C16 C20 0.000 5.00 2 -ELJ sp2_sp2_45 OS1 C15 C16 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_57 C15 C16 C17 C18 0.000 10.00 2 -ELJ P_sp2_sp2_58 C15 C16 C17 H221 180.000 10.00 2 -ELJ sp2_sp2_46 C15 C16 C17 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_59 C20 C16 C17 C18 180.000 10.00 2 -ELJ P_sp2_sp2_60 C20 C16 C17 H221 0.000 10.00 2 -ELJ sp2_sp2_47 C20 C16 C17 OS1 0.000 5.00 2 -ELJ sp2_sp2_48 OS1 C16 C17 C18 0.000 5.00 2 -ELJ sp2_sp2_49 OS1 C16 C17 H221 0.000 5.00 2 -ELJ sp2_sp2_50 OS1 C16 C17 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_61 C16 C17 C18 C13 0.000 10.00 2 -ELJ P_sp2_sp2_62 C16 C17 C18 H24 180.000 10.00 2 -ELJ sp2_sp2_51 C16 C17 C18 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_63 H221 C17 C18 C13 180.000 10.00 2 -ELJ P_sp2_sp2_64 H221 C17 C18 H24 0.000 10.00 2 -ELJ sp2_sp2_52 H221 C17 C18 OS1 0.000 5.00 2 -ELJ sp2_sp2_53 OS1 C17 C18 C13 0.000 5.00 2 -ELJ sp2_sp2_54 OS1 C17 C18 H24 0.000 5.00 2 -ELJ sp2_sp2_55 OS1 C17 C18 OS1 0.000 5.00 2 -ELJ P_sp2_sp2_65 N1 C1 C2 C3 0.000 10.00 2 -ELJ P_sp2_sp2_66 N1 C1 C2 H2 180.000 10.00 2 -ELJ P_sp2_sp2_67 H1 C1 C2 C3 180.000 10.00 2 -ELJ P_sp2_sp2_68 H1 C1 C2 H2 0.000 10.00 2 -ELJ P_sp2_sp2_69 C1 C2 C3 C4 0.000 10.00 2 -ELJ P_sp2_sp2_70 C1 C2 C3 H3 180.000 10.00 2 -ELJ P_sp2_sp2_71 H2 C2 C3 C4 180.000 10.00 2 -ELJ P_sp2_sp2_72 H2 C2 C3 H3 0.000 10.00 2 -ELJ P_sp2_sp2_73 C2 C3 C4 C5 0.000 10.00 2 -ELJ P_sp2_sp2_74 C2 C3 C4 H4 180.000 10.00 2 -ELJ P_sp2_sp2_75 H3 C3 C4 C5 180.000 10.00 2 -ELJ P_sp2_sp2_76 H3 C3 C4 H4 0.000 10.00 2 -ELJ P_sp2_sp2_77 C3 C4 C5 N1 0.000 10.00 2 -ELJ P_sp2_sp2_78 C3 C4 C5 C6 180.000 10.00 2 -ELJ P_sp2_sp2_79 H4 C4 C5 N1 180.000 10.00 2 -ELJ P_sp2_sp2_80 H4 C4 C5 C6 0.000 10.00 2 -ELJ P_sp2_sp2_81 C4 C5 N1 C1 0.000 10.00 2 -ELJ sp2_sp2_56 C4 C5 N1 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_82 C6 C5 N1 C1 180.000 10.00 2 -ELJ sp2_sp2_57 C6 C5 N1 OS1 0.000 5.00 2 -ELJ sp2_sp2_58 N1 C5 C6 S1 0.000 5.00 2 -ELJ sp2_sp2_59 N1 C5 C6 N2 180.000 5.00 2 -ELJ sp2_sp2_60 C4 C5 C6 S1 180.000 5.00 2 -ELJ sp2_sp2_61 C4 C5 C6 N2 0.000 5.00 2 -ELJ other_tor_1 OS1 S1 C6 C5 0.000 10.00 1 -ELJ other_tor_2 OS1 S1 C6 N2 180.000 10.00 1 -ELJ other_tor_3 N1 OS1 S1 C6 180.000 10.00 1 -ELJ other_tor_4 S1 OS1 N1 C5 0.000 10.00 1 -ELJ other_tor_5 S1 OS1 N1 C1 180.000 10.00 1 -ELJ P_sp2_sp2_83 C2 C1 N1 C5 0.000 10.00 2 -ELJ sp2_sp2_62 C2 C1 N1 OS1 180.000 5.00 2 -ELJ P_sp2_sp2_84 H1 C1 N1 C5 180.000 10.00 2 -ELJ sp2_sp2_63 H1 C1 N1 OS1 0.000 5.00 2 -ELJ sp2_sp2_64 C5 C6 N2 C7 180.000 5.00 2 -ELJ sp2_sp2_65 C5 C6 N2 H10 0.000 5.00 2 -ELJ sp2_sp2_66 S1 C6 N2 C7 0.000 5.00 2 -ELJ sp2_sp2_67 S1 C6 N2 H10 180.000 5.00 2 -ELJ P_sp2_sp2_85 C11 C12 C7 C8 0.000 10.00 2 -ELJ P_sp2_sp2_86 C11 C12 C7 N2 180.000 10.00 2 -ELJ P_sp2_sp2_87 H9 C12 C7 C8 180.000 10.00 2 -ELJ P_sp2_sp2_88 H9 C12 C7 N2 0.000 10.00 2 -ELJ sp2_sp2_68 C8 C7 N2 C6 180.000 5.00 2 -ELJ sp2_sp2_69 C8 C7 N2 H10 0.000 5.00 2 -ELJ sp2_sp2_70 C12 C7 N2 C6 0.000 5.00 2 -ELJ sp2_sp2_71 C12 C7 N2 H10 180.000 5.00 2 -ELJ sp2_sp3_1 C14 C13 C19 H14 0.000 10.00 6 -ELJ sp2_sp3_2 C14 C13 C19 H15 120.000 10.00 6 -ELJ sp2_sp3_3 C14 C13 C19 H16 -120.000 10.00 6 -ELJ sp2_sp3_4 C18 C13 C19 H14 180.000 10.00 6 -ELJ sp2_sp3_5 C18 C13 C19 H15 -60.000 10.00 6 -ELJ sp2_sp3_6 C18 C13 C19 H16 60.000 10.00 6 -ELJ sp2_sp3_7 OS1 C13 C19 H14 0.000 10.00 6 -ELJ sp2_sp3_8 OS1 C13 C19 H15 0.000 10.00 6 -ELJ sp2_sp3_9 OS1 C13 C19 H16 0.000 10.00 6 -ELJ sp2_sp3_10 C15 C16 C20 H17 0.000 10.00 6 -ELJ sp2_sp3_11 C15 C16 C20 C21 120.000 10.00 6 -ELJ sp2_sp3_12 C15 C16 C20 C22 -120.000 10.00 6 -ELJ sp2_sp3_13 C17 C16 C20 H17 180.000 10.00 6 -ELJ sp2_sp3_14 C17 C16 C20 C21 -60.000 10.00 6 -ELJ sp2_sp3_15 C17 C16 C20 C22 60.000 10.00 6 -ELJ sp2_sp3_16 OS1 C16 C20 H17 0.000 10.00 6 -ELJ sp2_sp3_17 OS1 C16 C20 C21 0.000 10.00 6 -ELJ sp2_sp3_18 OS1 C16 C20 C22 0.000 10.00 6 -ELJ sp3_sp3_1 C16 C20 C21 H18 180.000 10.00 3 -ELJ sp3_sp3_2 C16 C20 C21 H19 -60.000 10.00 3 -ELJ sp3_sp3_3 C16 C20 C21 H20 60.000 10.00 3 -ELJ sp3_sp3_4 C22 C20 C21 H18 60.000 10.00 3 -ELJ sp3_sp3_5 C22 C20 C21 H19 180.000 10.00 3 -ELJ sp3_sp3_6 C22 C20 C21 H20 -60.000 10.00 3 -ELJ sp3_sp3_7 H17 C20 C21 H18 -60.000 10.00 3 -ELJ sp3_sp3_8 H17 C20 C21 H19 60.000 10.00 3 -ELJ sp3_sp3_9 H17 C20 C21 H20 180.000 10.00 3 -ELJ sp3_sp3_10 C16 C20 C22 H21 180.000 10.00 3 -ELJ sp3_sp3_11 C16 C20 C22 H22 -60.000 10.00 3 -ELJ sp3_sp3_12 C16 C20 C22 H23 60.000 10.00 3 -ELJ sp3_sp3_13 C21 C20 C22 H21 60.000 10.00 3 -ELJ sp3_sp3_14 C21 C20 C22 H22 180.000 10.00 3 -ELJ sp3_sp3_15 C21 C20 C22 H23 -60.000 10.00 3 -ELJ sp3_sp3_16 H17 C20 C22 H21 -60.000 10.00 3 -ELJ sp3_sp3_17 H17 C20 C22 H22 60.000 10.00 3 -ELJ sp3_sp3_18 H17 C20 C22 H23 180.000 10.00 3 +ELJ const_0 N1 C1 C2 C3 0.000 0.0 1 +ELJ const_1 C2 C1 N1 C5 0.000 0.0 1 +ELJ const_2 C11 C10 C9 C8 0.000 0.0 1 +ELJ const_3 C9 C10 C11 C12 0.000 0.0 1 +ELJ const_4 C10 C11 C12 C7 0.000 0.0 1 +ELJ const_5 C19 C13 C14 C15 180.000 0.0 1 +ELJ const_6 C19 C13 C18 C17 180.000 0.0 1 +ELJ sp2_sp3_1 C14 C13 C19 H14 150.000 20.0 6 +ELJ const_7 C13 C14 C15 C16 0.000 0.0 1 +ELJ const_8 C14 C15 C16 C20 180.000 0.0 1 +ELJ const_9 C20 C16 C17 C18 180.000 0.0 1 +ELJ sp2_sp3_2 C15 C16 C20 C21 -90.000 20.0 6 +ELJ const_10 C16 C17 C18 C13 0.000 0.0 1 +ELJ const_11 C1 C2 C3 C4 0.000 0.0 1 +ELJ sp3_sp3_1 C22 C20 C21 H18 60.000 10.0 3 +ELJ sp3_sp3_2 C21 C20 C22 H21 180.000 10.0 3 +ELJ const_12 C2 C3 C4 C5 0.000 0.0 1 +ELJ const_13 C3 C4 C5 C6 180.000 0.0 1 +ELJ sp2_sp2_1 C4 C5 C6 S1 0.000 5.0 2 +ELJ const_14 C6 C5 N1 C1 180.000 0.0 1 +ELJ sp2_sp2_2 S1 C6 N2 C7 0.000 5.0 2 +ELJ const_15 C11 C12 C7 N2 180.000 0.0 1 +ELJ sp2_sp2_3 C8 C7 N2 C6 180.000 5.0 2 +ELJ const_16 N2 C7 C8 C9 180.000 0.0 1 +ELJ const_17 C7 C8 C9 C10 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ELJ chir_1 C20 C16 C21 C22 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ELJ plan-1 C5 0.020 -ELJ plan-1 C6 0.020 -ELJ plan-1 N2 0.020 -ELJ plan-1 S1 0.020 -ELJ plan-2 C1 0.020 -ELJ plan-2 C2 0.020 -ELJ plan-2 C3 0.020 -ELJ plan-2 C4 0.020 -ELJ plan-2 C5 0.020 -ELJ plan-2 C6 0.020 -ELJ plan-2 H1 0.020 -ELJ plan-2 H2 0.020 -ELJ plan-2 H3 0.020 -ELJ plan-2 H4 0.020 -ELJ plan-2 N1 0.020 -ELJ plan-3 C10 0.020 -ELJ plan-3 C11 0.020 -ELJ plan-3 C12 0.020 -ELJ plan-3 C7 0.020 -ELJ plan-3 C8 0.020 -ELJ plan-3 C9 0.020 -ELJ plan-3 H5 0.020 -ELJ plan-3 H6 0.020 -ELJ plan-3 H7 0.020 -ELJ plan-3 H8 0.020 -ELJ plan-3 H9 0.020 -ELJ plan-3 N2 0.020 -ELJ plan-4 C6 0.020 -ELJ plan-4 C7 0.020 -ELJ plan-4 H10 0.020 -ELJ plan-4 N2 0.020 -ELJ plan-5 C13 0.020 -ELJ plan-5 C14 0.020 -ELJ plan-5 C15 0.020 -ELJ plan-5 C16 0.020 -ELJ plan-5 C17 0.020 -ELJ plan-5 C18 0.020 -ELJ plan-5 C19 0.020 -ELJ plan-5 C20 0.020 -ELJ plan-5 H211 0.020 -ELJ plan-5 H221 0.020 -ELJ plan-5 H231 0.020 -ELJ plan-5 H24 0.020 +ELJ plan-1 C1 0.020 +ELJ plan-1 C2 0.020 +ELJ plan-1 C3 0.020 +ELJ plan-1 C4 0.020 +ELJ plan-1 C5 0.020 +ELJ plan-1 C6 0.020 +ELJ plan-1 H1 0.020 +ELJ plan-1 H2 0.020 +ELJ plan-1 H3 0.020 +ELJ plan-1 H4 0.020 +ELJ plan-1 N1 0.020 +ELJ plan-2 C10 0.020 +ELJ plan-2 C11 0.020 +ELJ plan-2 C12 0.020 +ELJ plan-2 C7 0.020 +ELJ plan-2 C8 0.020 +ELJ plan-2 C9 0.020 +ELJ plan-2 H5 0.020 +ELJ plan-2 H6 0.020 +ELJ plan-2 H7 0.020 +ELJ plan-2 H8 0.020 +ELJ plan-2 H9 0.020 +ELJ plan-2 N2 0.020 +ELJ plan-3 C13 0.020 +ELJ plan-3 C14 0.020 +ELJ plan-3 C15 0.020 +ELJ plan-3 C16 0.020 +ELJ plan-3 C17 0.020 +ELJ plan-3 C18 0.020 +ELJ plan-3 C19 0.020 +ELJ plan-3 C20 0.020 +ELJ plan-3 H211 0.020 +ELJ plan-3 H221 0.020 +ELJ plan-3 H231 0.020 +ELJ plan-3 H24 0.020 +ELJ plan-4 C5 0.020 +ELJ plan-4 C6 0.020 +ELJ plan-4 N2 0.020 +ELJ plan-4 S1 0.020 +ELJ plan-5 C6 0.020 +ELJ plan-5 C7 0.020 +ELJ plan-5 H10 0.020 +ELJ plan-5 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ELJ ring-1 C1 YES +ELJ ring-1 C2 YES +ELJ ring-1 C3 YES +ELJ ring-1 C4 YES +ELJ ring-1 C5 YES +ELJ ring-1 N1 YES +ELJ ring-2 C7 YES +ELJ ring-2 C8 YES +ELJ ring-2 C9 YES +ELJ ring-2 C10 YES +ELJ ring-2 C11 YES +ELJ ring-2 C12 YES +ELJ ring-3 C13 YES +ELJ ring-3 C14 YES +ELJ ring-3 C15 YES +ELJ ring-3 C16 YES +ELJ ring-3 C17 YES +ELJ ring-3 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ELJ acedrg 300 "dictionary generator" +ELJ acedrg_database 12 "data source" +ELJ rdkit 2019.09.1 "Chemoinformatics tool" +ELJ servalcat 0.4.88 'optimization tool' diff --git a/f/F6Q.cif b/f/F6Q.cif index c87f37a6cf..c17f855b15 100644 --- a/f/F6Q.cif +++ b/f/F6Q.cif @@ -7,58 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F6Q F6Q 'N,N-pyridylbenzimidazole derivative-' NON-POLYMER 40 25 . +F6Q F6Q "N,N-pyridylbenzimidazole derivative-Pd complex" NON-POLYMER 39 24 . data_comp_F6Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F6Q CL1 CL CL 0.000 3.012 -0.338 -2.302 -F6Q PD PD PD 0.000 2.535 -0.332 -0.257 -F6Q CL2 CL CL 0.000 4.243 -0.052 0.932 -F6Q NAL N NR5 1.000 1.216 0.903 0.135 -F6Q CAA C CR56 0.000 0.887 2.203 0.145 -F6Q CAF C CR16 0.000 1.554 3.380 -0.215 -F6Q H10 H H 0.000 2.563 3.334 -0.596 -F6Q CAE C CR16 0.000 0.928 4.587 -0.084 -F6Q H9 H H 0.000 1.447 5.491 -0.362 -F6Q CAD C CR16 0.000 -0.369 4.662 0.403 -F6Q H8 H H 0.000 -0.850 5.624 0.501 -F6Q CAC C CR16 0.000 -1.048 3.517 0.763 -F6Q H7 H H 0.000 -2.057 3.582 1.141 -F6Q CAB C CR56 0.000 -0.429 2.280 0.638 -F6Q NAQ N NR6 1.000 1.606 -1.850 0.249 -F6Q CAI C CR16 0.000 1.907 -3.117 0.253 -F6Q H11 H H 0.000 2.881 -3.436 -0.086 -F6Q CAK C CR16 0.000 0.988 -4.060 0.688 -F6Q H12 H H 0.000 1.231 -5.112 0.693 -F6Q CAJ C CR16 0.000 -0.254 -3.612 1.117 -F6Q H13 H H 0.000 -0.996 -4.315 1.463 -F6Q CAR C CR16 0.000 -0.532 -2.264 1.097 -F6Q H14 H H 0.000 -1.497 -1.911 1.430 -F6Q CAH C CR6 0.000 0.436 -1.339 0.644 -F6Q CAG C CR5 0.000 0.240 0.139 0.580 -F6Q NAM N NR5 0.000 -0.816 0.987 0.901 -F6Q CAN C CH2 0.000 -2.117 0.573 1.433 -F6Q H5 H H 0.000 -2.518 1.364 2.067 -F6Q H6 H H 0.000 -1.996 -0.337 2.022 -F6Q CAO C CH2 0.000 -3.081 0.308 0.274 -F6Q H3 H H 0.000 -2.678 -0.483 -0.360 -F6Q H4 H H 0.000 -3.201 1.218 -0.314 -F6Q CAP C CH2 0.000 -4.439 -0.124 0.830 -F6Q H1 H H 0.000 -4.839 0.666 1.464 -F6Q H2 H H 0.000 -4.318 -1.033 1.418 -F6Q SAV S ST 0.000 -5.582 -0.437 -0.543 -F6Q OAU O OS 0.000 -5.181 -1.588 -1.273 -F6Q OAS O OS 0.000 -5.907 0.776 -1.208 -F6Q OAT O OH1 0.000 -6.881 -0.855 0.131 -F6Q H16 H H 0.000 -7.597 -1.058 -0.486 +F6Q PD PD PD PD 2.00 -22.819 -2.470 -26.198 +F6Q OAU OAU O O 0 -28.683 -9.199 -30.001 +F6Q SAV SAV S S3 0 -27.588 -8.525 -29.359 +F6Q OAS OAS O O 0 -26.470 -9.327 -28.944 +F6Q OAT OAT O OH1 0 -28.100 -7.709 -28.202 +F6Q CAP CAP C CH2 0 -26.970 -7.335 -30.520 +F6Q CAO CAO C CH2 0 -25.853 -6.441 -29.960 +F6Q CAN CAN C CH2 0 -26.118 -4.942 -29.997 +F6Q NAM NAM N NR5 0 -25.010 -4.161 -29.435 +F6Q CAB CAB C CR56 0 -24.014 -3.580 -30.210 +F6Q CAC CAC C CR16 0 -23.785 -3.557 -31.585 +F6Q CAD CAD C CR16 0 -22.675 -2.868 -32.020 +F6Q CAE CAE C CR16 0 -21.816 -2.224 -31.128 +F6Q CAF CAF C CR16 0 -22.040 -2.246 -29.772 +F6Q CAA CAA C CR56 0 -23.160 -2.938 -29.310 +F6Q NAL NAL N NRD5 0 -23.620 -3.122 -28.022 +F6Q CAG CAG C CR5 0 -24.717 -3.850 -28.121 +F6Q CAH CAH C CR6 0 -25.301 -4.114 -26.787 +F6Q NAQ NAQ N NRD6 0 -24.593 -3.544 -25.798 +F6Q CAI CAI C CR16 0 -25.029 -3.718 -24.543 +F6Q CAK CAK C CR16 0 -26.151 -4.441 -24.215 +F6Q CAJ CAJ C CR16 0 -26.868 -5.021 -25.229 +F6Q CAR CAR C CR16 0 -26.445 -4.861 -26.530 +F6Q CL2 CL2 CL CL -1 -23.106 -0.822 -24.505 +F6Q CL1 CL1 CL CL -1 -20.445 -2.629 -26.271 +F6Q H16 H16 H H 0 -28.727 -7.124 -28.398 +F6Q H1 H1 H H 0 -27.711 -6.788 -30.819 +F6Q H2 H2 H H 0 -26.629 -7.809 -31.291 +F6Q H3 H3 H H 0 -25.021 -6.620 -30.467 +F6Q H4 H4 H H 0 -25.671 -6.700 -29.022 +F6Q H5 H5 H H 0 -26.931 -4.748 -29.488 +F6Q H6 H6 H H 0 -26.277 -4.666 -30.922 +F6Q H7 H7 H H 0 -24.359 -3.988 -32.192 +F6Q H8 H8 H H 0 -22.491 -2.832 -32.942 +F6Q H9 H9 H H 0 -21.068 -1.764 -31.462 +F6Q H10 H10 H H 0 -21.460 -1.811 -29.174 +F6Q H11 H11 H H 0 -24.534 -3.317 -23.846 +F6Q H12 H12 H H 0 -26.419 -4.536 -23.316 +F6Q H13 H13 H H 0 -27.643 -5.524 -25.040 +F6Q H14 H14 H H 0 -26.926 -5.253 -27.230 loop_ _chem_comp_tree.comp_id @@ -66,103 +67,148 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -F6Q CL1 n/a PD START -F6Q PD CL1 NAQ . -F6Q CL2 PD . . -F6Q NAL PD CAA . +F6Q CL1 n/a PD START +F6Q PD CL1 NAQ . +F6Q CL2 PD . . +F6Q NAL PD CAA . F6Q CAA NAL CAB . F6Q CAF CAA CAE . -F6Q H10 CAF . . +F6Q H10 CAF . . F6Q CAE CAF CAD . -F6Q H9 CAE . . +F6Q H9 CAE . . F6Q CAD CAE CAC . -F6Q H8 CAD . . -F6Q CAC CAD H7 . -F6Q H7 CAC . . -F6Q CAB CAA . . -F6Q NAQ PD CAI . +F6Q H8 CAD . . +F6Q CAC CAD H7 . +F6Q H7 CAC . . +F6Q CAB CAA . . +F6Q NAQ PD CAI . F6Q CAI NAQ CAK . -F6Q H11 CAI . . +F6Q H11 CAI . . F6Q CAK CAI CAJ . -F6Q H12 CAK . . +F6Q H12 CAK . . F6Q CAJ CAK CAR . -F6Q H13 CAJ . . +F6Q H13 CAJ . . F6Q CAR CAJ CAH . -F6Q H14 CAR . . +F6Q H14 CAR . . F6Q CAH CAR CAG . F6Q CAG CAH NAM . F6Q NAM CAG CAN . F6Q CAN NAM CAO . -F6Q H5 CAN . . -F6Q H6 CAN . . +F6Q H5 CAN . . +F6Q H6 CAN . . F6Q CAO CAN CAP . -F6Q H3 CAO . . -F6Q H4 CAO . . +F6Q H3 CAO . . +F6Q H4 CAO . . F6Q CAP CAO SAV . -F6Q H1 CAP . . -F6Q H2 CAP . . +F6Q H1 CAP . . +F6Q H2 CAP . . F6Q SAV CAP OAT . -F6Q OAU SAV . . -F6Q OAS SAV . . +F6Q OAU SAV . . +F6Q OAS SAV . . F6Q OAT SAV H16 . -F6Q H16 OAT . END -F6Q NAM CAB . ADD -F6Q CAB CAC . ADD -F6Q NAL CAG . ADD -F6Q CAH NAQ . ADD +F6Q H16 OAT . END +F6Q NAM CAB . ADD +F6Q CAB CAC . ADD +F6Q NAL CAG . ADD +F6Q CAH NAQ . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F6Q OAU O(SCOO) +F6Q SAV S(CCHH)(OH)(O)2 +F6Q OAS O(SCOO) +F6Q OAT O(SCOO)(H) +F6Q CAP C(CCHH)(SO3)(H)2 +F6Q CAO C(CN[5a]HH)(CHHS)(H)2 +F6Q CAN C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +F6Q NAM N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>} +F6Q CAB C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>} +F6Q CAC C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +F6Q CAD C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +F6Q CAE C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +F6Q CAF C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>} +F6Q CAA C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +F6Q NAL N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>} +F6Q CAG C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>} +F6Q CAH C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +F6Q NAQ N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +F6Q CAI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +F6Q CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +F6Q CAJ C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +F6Q CAR C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +F6Q CL2 Cl +F6Q CL1 Cl +F6Q H16 H(OS) +F6Q H1 H(CCHS) +F6Q H2 H(CCHS) +F6Q H3 H(CCCH) +F6Q H4 H(CCCH) +F6Q H5 H(CN[5a]CH) +F6Q H6 H(CN[5a]CH) +F6Q H7 H(C[6a]C[5a,6a]C[6a]) +F6Q H8 H(C[6a]C[6a]2) +F6Q H9 H(C[6a]C[6a]2) +F6Q H10 H(C[6a]C[5a,6a]C[6a]) +F6Q H11 H(C[6a]C[6a]N[6a]) +F6Q H12 H(C[6a]C[6a]2) +F6Q H13 H(C[6a]C[6a]2) +F6Q H14 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F6Q OAU SAV double 1.421 0.020 1.421 0.020 -F6Q OAS SAV double 1.421 0.020 1.421 0.020 -F6Q OAT SAV single 1.522 0.020 1.522 0.020 -F6Q SAV CAP single 1.814 0.020 1.814 0.020 -F6Q CAP CAO single 1.530 0.020 1.530 0.020 -F6Q CAO CAN single 1.531 0.020 1.531 0.020 -F6Q CAN NAM single 1.465 0.020 1.465 0.020 -F6Q NAM CAB single 1.375 0.020 1.375 0.020 -F6Q NAM CAG single 1.392 0.020 1.392 0.020 -F6Q CAB CAC double 1.389 0.020 1.389 0.020 -F6Q CAB CAA single 1.407 0.020 1.407 0.020 -F6Q CAC CAD single 1.379 0.020 1.379 0.020 -F6Q CAD CAE double 1.387 0.020 1.387 0.020 -F6Q CAE CAF single 1.366 0.020 1.366 0.020 -F6Q CAF CAA double 1.400 0.020 1.400 0.020 -F6Q CAA NAL single 1.341 0.020 1.341 0.020 -F6Q NAL CAG double 1.317 0.020 1.317 0.020 -F6Q NAL PD single 1.849 0.020 1.849 0.020 -F6Q CAG CAH single 1.492 0.020 1.492 0.020 -F6Q CAH NAQ double 1.336 0.020 1.336 0.020 -F6Q CAH CAR single 1.413 0.020 1.413 0.020 -F6Q CAI NAQ single 1.302 0.020 1.302 0.020 -F6Q NAQ PD single 1.850 0.020 1.850 0.020 -F6Q CAK CAI double 1.387 0.020 1.387 0.020 -F6Q CAJ CAK single 1.388 0.020 1.388 0.020 -F6Q CAR CAJ double 1.377 0.020 1.377 0.020 -F6Q CL2 PD single 2.100 0.020 2.100 0.020 -F6Q H1 CAP single 1.089 0.010 0.989 0.005 -F6Q H2 CAP single 1.089 0.010 0.989 0.005 -F6Q H3 CAO single 1.089 0.010 0.989 0.005 -F6Q H4 CAO single 1.089 0.010 0.989 0.005 -F6Q H5 CAN single 1.089 0.010 0.989 0.005 -F6Q H6 CAN single 1.089 0.010 0.989 0.005 -F6Q H7 CAC single 1.082 0.013 0.975 0.010 -F6Q H8 CAD single 1.082 0.013 0.975 0.010 -F6Q H9 CAE single 1.082 0.013 0.975 0.010 -F6Q H10 CAF single 1.082 0.013 0.975 0.010 -F6Q H11 CAI single 1.082 0.013 0.975 0.010 -F6Q H12 CAK single 1.082 0.013 0.975 0.010 -F6Q H13 CAJ single 1.082 0.013 0.975 0.010 -F6Q H14 CAR single 1.082 0.013 0.975 0.010 -F6Q PD CL1 single 2.100 0.020 2.100 0.020 -F6Q H16 OAT single 0.970 0.012 0.839 0.014 +F6Q NAL PD SING n 2.100 0.04 2.100 0.04 +F6Q NAQ PD SING n 2.100 0.04 2.100 0.04 +F6Q CL2 PD SING n 2.380 0.04 2.380 0.04 +F6Q PD CL1 SING n 2.380 0.04 2.380 0.04 +F6Q OAU SAV DOUBLE n 1.437 0.0100 1.437 0.0100 +F6Q SAV OAS DOUBLE n 1.437 0.0100 1.437 0.0100 +F6Q SAV OAT SINGLE n 1.503 0.0200 1.503 0.0200 +F6Q SAV CAP SINGLE n 1.771 0.0100 1.771 0.0100 +F6Q CAP CAO SINGLE n 1.518 0.0200 1.518 0.0200 +F6Q CAO CAN SINGLE n 1.520 0.0100 1.520 0.0100 +F6Q CAN NAM SINGLE n 1.464 0.0100 1.464 0.0100 +F6Q NAM CAB SINGLE y 1.384 0.0100 1.384 0.0100 +F6Q NAM CAG SINGLE y 1.371 0.0116 1.371 0.0116 +F6Q CAB CAC DOUBLE y 1.391 0.0100 1.391 0.0100 +F6Q CAB CAA SINGLE y 1.398 0.0100 1.398 0.0100 +F6Q CAC CAD SINGLE y 1.377 0.0102 1.377 0.0102 +F6Q CAD CAE DOUBLE y 1.396 0.0109 1.396 0.0109 +F6Q CAE CAF SINGLE y 1.375 0.0106 1.375 0.0106 +F6Q CAF CAA DOUBLE y 1.395 0.0100 1.395 0.0100 +F6Q CAA NAL SINGLE y 1.384 0.0115 1.384 0.0115 +F6Q NAL CAG DOUBLE y 1.321 0.0100 1.321 0.0100 +F6Q CAG CAH SINGLE n 1.472 0.0132 1.472 0.0132 +F6Q CAH NAQ DOUBLE y 1.338 0.0188 1.338 0.0188 +F6Q CAH CAR SINGLE y 1.387 0.0100 1.387 0.0100 +F6Q NAQ CAI SINGLE y 1.341 0.0153 1.341 0.0153 +F6Q CAI CAK DOUBLE y 1.376 0.0147 1.376 0.0147 +F6Q CAK CAJ SINGLE y 1.373 0.0140 1.373 0.0140 +F6Q CAJ CAR DOUBLE y 1.377 0.0140 1.377 0.0140 +F6Q OAT H16 SINGLE n 0.972 0.0180 0.879 0.0200 +F6Q CAP H1 SINGLE n 1.092 0.0100 0.967 0.0200 +F6Q CAP H2 SINGLE n 1.092 0.0100 0.967 0.0200 +F6Q CAO H3 SINGLE n 1.092 0.0100 0.990 0.0100 +F6Q CAO H4 SINGLE n 1.092 0.0100 0.990 0.0100 +F6Q CAN H5 SINGLE n 1.092 0.0100 0.979 0.0105 +F6Q CAN H6 SINGLE n 1.092 0.0100 0.979 0.0105 +F6Q CAC H7 SINGLE n 1.085 0.0150 0.941 0.0147 +F6Q CAD H8 SINGLE n 1.085 0.0150 0.941 0.0176 +F6Q CAE H9 SINGLE n 1.085 0.0150 0.940 0.0171 +F6Q CAF H10 SINGLE n 1.085 0.0150 0.940 0.0189 +F6Q CAI H11 SINGLE n 1.085 0.0150 0.944 0.0200 +F6Q CAK H12 SINGLE n 1.085 0.0150 0.943 0.0187 +F6Q CAJ H13 SINGLE n 1.085 0.0150 0.943 0.0195 +F6Q CAR H14 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -171,82 +217,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F6Q CL1 PD CL2 111.533 3.000 -F6Q CL1 PD NAL 111.742 3.000 -F6Q CL1 PD NAQ 112.212 3.000 -F6Q CL2 PD NAL 111.786 3.000 -F6Q CL2 PD NAQ 111.281 3.000 -F6Q NAL PD NAQ 97.576 3.000 -F6Q PD NAL CAA 145.498 3.000 -F6Q PD NAL CAG 102.289 3.000 -F6Q CAA NAL CAG 112.213 3.000 -F6Q NAL CAA CAF 134.125 3.000 -F6Q NAL CAA CAB 106.562 3.000 -F6Q CAF CAA CAB 119.313 3.000 -F6Q CAA CAF H10 120.013 3.000 -F6Q CAA CAF CAE 119.993 3.000 -F6Q H10 CAF CAE 119.994 3.000 -F6Q CAF CAE H9 119.659 3.000 -F6Q CAF CAE CAD 120.653 3.000 -F6Q H9 CAE CAD 119.689 3.000 -F6Q CAE CAD H8 119.783 3.000 -F6Q CAE CAD CAC 120.466 3.000 -F6Q H8 CAD CAC 119.751 3.000 -F6Q CAD CAC H7 120.111 3.000 -F6Q CAD CAC CAB 119.773 3.000 -F6Q H7 CAC CAB 120.116 3.000 -F6Q CAA CAB NAM 106.183 3.000 -F6Q CAA CAB CAC 119.801 3.000 -F6Q NAM CAB CAC 134.016 3.000 -F6Q PD NAQ CAI 133.079 3.000 -F6Q PD NAQ CAH 101.929 3.000 -F6Q CAI NAQ CAH 124.991 3.000 -F6Q NAQ CAI H11 119.675 3.000 -F6Q NAQ CAI CAK 120.623 3.000 -F6Q H11 CAI CAK 119.702 3.000 -F6Q CAI CAK H12 121.008 3.000 -F6Q CAI CAK CAJ 118.059 3.000 -F6Q H12 CAK CAJ 120.934 3.000 -F6Q CAK CAJ H13 120.265 3.000 -F6Q CAK CAJ CAR 119.486 3.000 -F6Q H13 CAJ CAR 120.249 3.000 -F6Q CAJ CAR H14 119.735 3.000 -F6Q CAJ CAR CAH 120.478 3.000 -F6Q H14 CAR CAH 119.787 3.000 -F6Q CAR CAH CAG 124.886 3.000 -F6Q CAR CAH NAQ 116.363 3.000 -F6Q CAG CAH NAQ 118.751 3.000 -F6Q CAH CAG NAM 133.881 3.000 -F6Q CAH CAG NAL 119.454 3.000 -F6Q NAM CAG NAL 106.664 3.000 -F6Q CAG NAM CAN 125.819 3.000 -F6Q CAG NAM CAB 108.376 3.000 -F6Q CAN NAM CAB 125.804 3.000 -F6Q NAM CAN H5 109.465 3.000 -F6Q NAM CAN H6 109.449 3.000 -F6Q NAM CAN CAO 109.463 3.000 -F6Q H5 CAN H6 109.474 3.000 -F6Q H5 CAN CAO 109.535 3.000 -F6Q H6 CAN CAO 109.442 3.000 -F6Q CAN CAO H3 109.462 3.000 -F6Q CAN CAO H4 109.442 3.000 -F6Q CAN CAO CAP 109.438 3.000 -F6Q H3 CAO H4 109.514 3.000 -F6Q H3 CAO CAP 109.515 3.000 -F6Q H4 CAO CAP 109.456 3.000 -F6Q CAO CAP H1 109.495 3.000 -F6Q CAO CAP H2 109.507 3.000 -F6Q CAO CAP SAV 109.454 3.000 -F6Q H1 CAP H2 109.463 3.000 -F6Q H1 CAP SAV 109.449 3.000 -F6Q H2 CAP SAV 109.458 3.000 -F6Q CAP SAV OAU 110.543 3.000 -F6Q CAP SAV OAS 110.554 3.000 -F6Q CAP SAV OAT 104.479 3.000 -F6Q OAU SAV OAS 121.041 3.000 -F6Q OAU SAV OAT 104.237 3.000 -F6Q OAS SAV OAT 104.269 3.000 -F6Q SAV OAT H16 114.027 3.000 +F6Q PD NAL CAA 127.2820 5.0 +F6Q PD NAL CAG 127.2820 5.0 +F6Q PD NAQ CAH 121.5110 5.0 +F6Q PD NAQ CAI 121.5110 5.0 +F6Q OAU SAV OAS 117.601 3.00 +F6Q OAU SAV OAT 109.792 3.00 +F6Q OAU SAV CAP 106.718 1.50 +F6Q OAS SAV OAT 109.792 3.00 +F6Q OAS SAV CAP 106.718 1.50 +F6Q OAT SAV CAP 102.407 3.00 +F6Q SAV OAT H16 114.950 3.00 +F6Q SAV CAP CAO 112.856 1.84 +F6Q SAV CAP H1 108.786 1.50 +F6Q SAV CAP H2 108.786 1.50 +F6Q CAO CAP H1 109.266 1.73 +F6Q CAO CAP H2 109.266 1.73 +F6Q H1 CAP H2 107.908 1.50 +F6Q CAP CAO CAN 113.251 3.00 +F6Q CAP CAO H3 109.324 1.50 +F6Q CAP CAO H4 109.324 1.50 +F6Q CAN CAO H3 108.998 1.50 +F6Q CAN CAO H4 108.998 1.50 +F6Q H3 CAO H4 107.693 2.03 +F6Q CAO CAN NAM 112.811 1.74 +F6Q CAO CAN H5 109.107 1.50 +F6Q CAO CAN H6 109.107 1.50 +F6Q NAM CAN H5 108.866 1.50 +F6Q NAM CAN H6 108.866 1.50 +F6Q H5 CAN H6 107.828 1.50 +F6Q CAN NAM CAB 123.811 1.50 +F6Q CAN NAM CAG 129.573 1.50 +F6Q CAB NAM CAG 106.616 1.50 +F6Q NAM CAB CAC 131.798 1.50 +F6Q NAM CAB CAA 105.838 1.50 +F6Q CAC CAB CAA 122.363 1.50 +F6Q CAB CAC CAD 116.707 1.50 +F6Q CAB CAC H7 121.756 1.50 +F6Q CAD CAC H7 121.537 1.50 +F6Q CAC CAD CAE 121.570 1.50 +F6Q CAC CAD H8 119.156 1.50 +F6Q CAE CAD H8 119.274 1.50 +F6Q CAD CAE CAF 121.570 1.50 +F6Q CAD CAE H9 119.274 1.50 +F6Q CAF CAE H9 119.156 1.50 +F6Q CAE CAF CAA 117.708 1.50 +F6Q CAE CAF H10 121.309 1.50 +F6Q CAA CAF H10 120.983 1.50 +F6Q CAB CAA CAF 120.081 1.50 +F6Q CAB CAA NAL 109.923 1.50 +F6Q CAF CAA NAL 129.997 1.50 +F6Q CAA NAL CAG 105.436 1.82 +F6Q NAM CAG NAL 112.187 3.00 +F6Q NAM CAG CAH 127.090 3.00 +F6Q NAL CAG CAH 120.723 3.00 +F6Q CAG CAH NAQ 117.831 2.40 +F6Q CAG CAH CAR 119.386 3.00 +F6Q NAQ CAH CAR 122.782 1.53 +F6Q CAH NAQ CAI 116.978 1.50 +F6Q NAQ CAI CAK 123.825 1.81 +F6Q NAQ CAI H11 117.752 2.03 +F6Q CAK CAI H11 118.423 1.50 +F6Q CAI CAK CAJ 118.439 1.50 +F6Q CAI CAK H12 120.713 1.50 +F6Q CAJ CAK H12 120.848 1.50 +F6Q CAK CAJ CAR 119.141 1.50 +F6Q CAK CAJ H13 120.509 1.50 +F6Q CAR CAJ H13 120.350 1.50 +F6Q CAH CAR CAJ 118.834 3.00 +F6Q CAH CAR H14 120.373 2.66 +F6Q CAJ CAR H14 120.793 1.50 loop_ _chem_comp_tor.comp_id @@ -258,30 +298,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F6Q var_1 CL1 PD NAL CAA -62.921 20.000 3 -F6Q CONST_1 PD NAL CAG CAH 0.110 0.000 0 -F6Q CONST_2 PD NAL CAA CAB 179.966 0.000 0 -F6Q CONST_3 NAL CAA CAF CAE 179.956 0.000 0 -F6Q CONST_4 CAA CAF CAE CAD -0.071 0.000 0 -F6Q CONST_5 CAF CAE CAD CAC -0.020 0.000 0 -F6Q CONST_6 CAE CAD CAC CAB 0.040 0.000 0 -F6Q CONST_7 NAL CAA CAB NAM 0.074 0.000 0 -F6Q CONST_8 CAA CAB CAC CAD 0.020 0.000 0 -F6Q var_2 CL1 PD NAQ CAI 62.667 20.000 3 -F6Q CONST_9 PD NAQ CAI CAK -179.456 0.000 0 -F6Q CONST_10 NAQ CAI CAK CAJ -0.056 0.000 0 -F6Q CONST_11 CAI CAK CAJ CAR 0.040 0.000 0 -F6Q CONST_12 CAK CAJ CAR CAH 0.028 0.000 0 -F6Q CONST_13 CAJ CAR CAH CAG 179.966 0.000 0 -F6Q CONST_14 CAR CAH NAQ PD 179.638 0.000 0 -F6Q CONST_15 CAR CAH CAG NAM 0.028 0.000 0 -F6Q CONST_16 CAH CAG NAM CAN 0.028 0.000 0 -F6Q CONST_17 CAG NAM CAB CAA 0.166 0.000 0 -F6Q var_3 CAG NAM CAN CAO -90.204 20.000 3 -F6Q var_4 NAM CAN CAO CAP -179.960 20.000 3 -F6Q var_5 CAN CAO CAP SAV 179.966 20.000 3 -F6Q var_6 CAO CAP SAV OAT 179.966 20.000 3 -F6Q var_7 CAP SAV OAT H16 -179.972 20.000 3 +F6Q const_0 CAC CAD CAE CAF 0.000 0.0 1 +F6Q const_1 CAD CAE CAF CAA 0.000 0.0 1 +F6Q const_2 CAB CAA CAF CAE 0.000 0.0 1 +F6Q const_3 CAB CAA NAL CAG 0.000 0.0 1 +F6Q const_4 NAM CAG NAL CAA 0.000 0.0 1 +F6Q sp2_sp2_1 NAM CAG CAH NAQ 0.000 5.0 2 +F6Q const_5 CAG CAH NAQ CAI 180.000 0.0 1 +F6Q const_6 CAG CAH CAR CAJ 180.000 0.0 1 +F6Q const_7 CAK CAI NAQ CAH 0.000 0.0 1 +F6Q const_8 NAQ CAI CAK CAJ 0.000 0.0 1 +F6Q const_9 CAR CAJ CAK CAI 0.000 0.0 1 +F6Q sp3_sp3_1 H16 OAT SAV OAU -60.000 10.0 3 +F6Q sp3_sp3_2 CAO CAP SAV OAU 180.000 10.0 3 +F6Q const_10 CAK CAJ CAR CAH 0.000 0.0 1 +F6Q sp3_sp3_3 CAN CAO CAP SAV 180.000 10.0 3 +F6Q sp3_sp3_4 NAM CAN CAO CAP 180.000 10.0 3 +F6Q sp2_sp3_1 CAB NAM CAN CAO -90.000 20.0 6 +F6Q const_11 NAL CAG NAM CAN 180.000 0.0 1 +F6Q const_12 CAC CAB NAM CAN 0.000 0.0 1 +F6Q const_13 CAF CAA CAB NAM 180.000 0.0 1 +F6Q const_14 NAM CAB CAC CAD 180.000 0.0 1 +F6Q const_15 CAB CAC CAD CAE 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -291,35 +329,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F6Q chir_01 SAV OAU OAS OAT negativ +F6Q chir_1 SAV OAU OAS OAT both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F6Q plan-1 NAM 0.020 -F6Q plan-1 CAN 0.020 +F6Q plan-1 CAA 0.020 F6Q plan-1 CAB 0.020 -F6Q plan-1 CAG 0.020 -F6Q plan-1 NAL 0.020 F6Q plan-1 CAC 0.020 -F6Q plan-1 CAA 0.020 F6Q plan-1 CAD 0.020 F6Q plan-1 CAE 0.020 F6Q plan-1 CAF 0.020 -F6Q plan-1 H7 0.020 -F6Q plan-1 H8 0.020 -F6Q plan-1 H9 0.020 F6Q plan-1 H10 0.020 -F6Q plan-1 PD 0.020 -F6Q plan-1 CAH 0.020 -F6Q plan-1 NAQ 0.020 -F6Q plan-1 CAR 0.020 -F6Q plan-1 CAI 0.020 -F6Q plan-1 CAK 0.020 -F6Q plan-1 CAJ 0.020 -F6Q plan-1 H11 0.020 -F6Q plan-1 H12 0.020 -F6Q plan-1 H13 0.020 -F6Q plan-1 H14 0.020 +F6Q plan-1 H7 0.020 +F6Q plan-1 H8 0.020 +F6Q plan-1 H9 0.020 +F6Q plan-1 NAL 0.020 +F6Q plan-1 NAM 0.020 +F6Q plan-2 CAA 0.020 +F6Q plan-2 CAB 0.020 +F6Q plan-2 CAC 0.020 +F6Q plan-2 CAF 0.020 +F6Q plan-2 CAG 0.020 +F6Q plan-2 CAH 0.020 +F6Q plan-2 CAN 0.020 +F6Q plan-2 NAL 0.020 +F6Q plan-2 NAM 0.020 +F6Q plan-3 CAG 0.020 +F6Q plan-3 CAH 0.020 +F6Q plan-3 CAI 0.020 +F6Q plan-3 CAJ 0.020 +F6Q plan-3 CAK 0.020 +F6Q plan-3 CAR 0.020 +F6Q plan-3 H11 0.020 +F6Q plan-3 H12 0.020 +F6Q plan-3 H13 0.020 +F6Q plan-3 H14 0.020 +F6Q plan-3 NAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F6Q ring-1 CAB YES +F6Q ring-1 CAC YES +F6Q ring-1 CAD YES +F6Q ring-1 CAE YES +F6Q ring-1 CAF YES +F6Q ring-1 CAA YES +F6Q ring-2 NAM YES +F6Q ring-2 CAB YES +F6Q ring-2 CAA YES +F6Q ring-2 NAL YES +F6Q ring-2 CAG YES +F6Q ring-3 CAH YES +F6Q ring-3 NAQ YES +F6Q ring-3 CAI YES +F6Q ring-3 CAK YES +F6Q ring-3 CAJ YES +F6Q ring-3 CAR YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F6Q acedrg 300 "dictionary generator" +F6Q acedrg_database 12 "data source" +F6Q rdkit 2019.09.1 "Chemoinformatics tool" +F6Q servalcat 0.4.88 'optimization tool' diff --git a/f/F7T.cif b/f/F7T.cif index 058e100c8f..5f1b6b901c 100644 --- a/f/F7T.cif +++ b/f/F7T.cif @@ -7,58 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F7T F7T 'alkylated sulphonate-N,N-pyridylbenz' NON-POLYMER 40 25 . +F7T F7T "alkylated sulphonate-N,N-pyridylbenzimidazole-Pt complex" NON-POLYMER 39 24 . data_comp_F7T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F7T CL1 CL CL 0.000 2.815 -0.499 2.473 -F7T PT PT PT 0.000 2.234 -0.331 0.191 -F7T CL2 CL CL 0.000 4.131 -0.100 -1.194 -F7T NAL N NR5 1.000 0.780 1.167 -0.168 -F7T CAA C CR56 0.000 0.451 2.449 -0.146 -F7T CAF C CR16 0.000 1.110 3.632 0.218 -F7T H10 H H 0.000 2.127 3.593 0.578 -F7T CAE C CR16 0.000 0.469 4.833 0.118 -F7T H9 H H 0.000 0.985 5.738 0.401 -F7T CAD C CR16 0.000 -0.838 4.903 -0.343 -F7T H8 H H 0.000 -1.331 5.860 -0.416 -F7T CAC C CR16 0.000 -1.509 3.756 -0.708 -F7T H7 H H 0.000 -2.526 3.816 -1.067 -F7T CAB C CR56 0.000 -0.876 2.523 -0.614 -F7T NAQ N NR6 1.000 0.947 -1.901 -0.420 -F7T CAI C CR16 0.000 1.052 -3.177 -0.514 -F7T H11 H H 0.000 1.974 -3.662 -0.231 -F7T CAK C CR16 0.000 -0.016 -3.938 -0.978 -F7T H12 H H 0.000 0.053 -5.013 -1.064 -F7T CAJ C CR16 0.000 -1.173 -3.256 -1.325 -F7T H13 H H 0.000 -2.029 -3.803 -1.691 -F7T CAR C CR16 0.000 -1.236 -1.891 -1.206 -F7T H14 H H 0.000 -2.146 -1.380 -1.481 -F7T CAH C CR6 0.000 -0.131 -1.133 -0.729 -F7T CAG C CR5 0.000 -0.201 0.361 -0.601 -F7T NAM N NR5 0.000 -1.258 1.234 -0.891 -F7T CAN C CH2 0.000 -2.569 0.832 -1.406 -F7T H5 H H 0.000 -2.447 0.001 -2.102 -F7T H6 H H 0.000 -3.029 1.674 -1.924 -F7T CAO C CH2 0.000 -3.462 0.397 -0.242 -F7T H3 H H 0.000 -3.582 1.228 0.453 -F7T H4 H H 0.000 -3.000 -0.444 0.275 -F7T CAP C CH2 0.000 -4.832 -0.022 -0.779 -F7T H1 H H 0.000 -4.710 -0.851 -1.476 -F7T H2 H H 0.000 -5.292 0.820 -1.295 -F7T SAV S ST 0.000 -5.890 -0.539 0.601 -F7T OAU O OS 0.000 -6.221 0.574 1.419 -F7T OAS O OS 0.000 -5.412 -1.750 1.170 -F7T OAT O OH1 0.000 -7.207 -0.927 -0.056 -F7T H16 H H 0.000 -7.883 -1.229 0.567 +F7T PT PT PT PT 2.00 -23.631 -2.079 -24.646 +F7T OAU OAU O O 0 -29.478 -7.351 -30.280 +F7T SAV SAV S S3 0 -30.027 -6.069 -29.931 +F7T OAS OAS O O 0 -31.460 -5.979 -29.875 +F7T OAT OAT O OH1 0 -29.510 -4.993 -30.848 +F7T CAP CAP C CH2 0 -29.437 -5.660 -28.309 +F7T CAO CAO C CH2 0 -27.904 -5.662 -28.173 +F7T CAN CAN C CH2 0 -27.326 -6.015 -26.807 +F7T NAM NAM N NR5 0 -26.830 -4.845 -26.071 +F7T CAB CAB C CR56 0 -27.612 -4.125 -25.178 +F7T CAC CAC C CR16 0 -28.936 -4.263 -24.763 +F7T CAD CAD C CR16 0 -29.398 -3.350 -23.842 +F7T CAE CAE C CR16 0 -28.582 -2.332 -23.346 +F7T CAF CAF C CR16 0 -27.277 -2.194 -23.755 +F7T CAA CAA C CR56 0 -26.789 -3.110 -24.687 +F7T NAL NAL N NRD5 0 -25.538 -3.207 -25.264 +F7T CAG CAG C CR5 0 -25.583 -4.249 -26.075 +F7T CAH CAH C CR6 0 -24.289 -4.457 -26.771 +F7T NAQ NAQ N NRD6 0 -23.315 -3.648 -26.320 +F7T CAI CAI C CR16 0 -22.106 -3.755 -26.890 +F7T CAK CAK C CR16 0 -21.814 -4.628 -27.910 +F7T CAJ CAJ C CR16 0 -22.814 -5.441 -28.373 +F7T CAR CAR C CR16 0 -24.066 -5.357 -27.807 +F7T CL2 CL2 CL CL -1 -22.420 -2.839 -22.486 +F7T CL1 CL1 CL CL -1 -22.301 -2.058 -22.423 +F7T H16 H16 H H 0 -28.641 -4.977 -30.981 +F7T H1 H1 H H 0 -29.820 -6.289 -27.682 +F7T H2 H2 H H 0 -29.767 -4.781 -28.078 +F7T H3 H3 H H 0 -27.568 -4.767 -28.429 +F7T H4 H4 H H 0 -27.528 -6.294 -28.835 +F7T H5 H5 H H 0 -26.586 -6.643 -26.931 +F7T H6 H6 H H 0 -28.003 -6.472 -26.267 +F7T H7 H7 H H 0 -29.492 -4.947 -25.092 +F7T H8 H8 H H 0 -30.287 -3.414 -23.540 +F7T H9 H9 H H 0 -28.933 -1.727 -22.718 +F7T H10 H10 H H 0 -26.730 -1.508 -23.419 +F7T H11 H11 H H 0 -21.418 -3.194 -26.569 +F7T H12 H12 H H 0 -20.947 -4.665 -28.280 +F7T H13 H13 H H 0 -22.648 -6.052 -29.073 +F7T H14 H14 H H 0 -24.756 -5.906 -28.117 loop_ _chem_comp_tree.comp_id @@ -66,103 +67,148 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -F7T CL1 n/a PT START -F7T PT CL1 NAQ . -F7T CL2 PT . . -F7T NAL PT CAA . +F7T CL1 n/a PT START +F7T PT CL1 NAQ . +F7T CL2 PT . . +F7T NAL PT CAA . F7T CAA NAL CAB . F7T CAF CAA CAE . -F7T H10 CAF . . +F7T H10 CAF . . F7T CAE CAF CAD . -F7T H9 CAE . . +F7T H9 CAE . . F7T CAD CAE CAC . -F7T H8 CAD . . -F7T CAC CAD H7 . -F7T H7 CAC . . -F7T CAB CAA . . -F7T NAQ PT CAI . +F7T H8 CAD . . +F7T CAC CAD H7 . +F7T H7 CAC . . +F7T CAB CAA . . +F7T NAQ PT CAI . F7T CAI NAQ CAK . -F7T H11 CAI . . +F7T H11 CAI . . F7T CAK CAI CAJ . -F7T H12 CAK . . +F7T H12 CAK . . F7T CAJ CAK CAR . -F7T H13 CAJ . . +F7T H13 CAJ . . F7T CAR CAJ CAH . -F7T H14 CAR . . +F7T H14 CAR . . F7T CAH CAR CAG . F7T CAG CAH NAM . F7T NAM CAG CAN . F7T CAN NAM CAO . -F7T H5 CAN . . -F7T H6 CAN . . +F7T H5 CAN . . +F7T H6 CAN . . F7T CAO CAN CAP . -F7T H3 CAO . . -F7T H4 CAO . . +F7T H3 CAO . . +F7T H4 CAO . . F7T CAP CAO SAV . -F7T H1 CAP . . -F7T H2 CAP . . +F7T H1 CAP . . +F7T H2 CAP . . F7T SAV CAP OAT . -F7T OAU SAV . . -F7T OAS SAV . . +F7T OAU SAV . . +F7T OAS SAV . . F7T OAT SAV H16 . -F7T H16 OAT . END -F7T NAM CAB . ADD -F7T CAB CAC . ADD -F7T NAL CAG . ADD -F7T CAH NAQ . ADD +F7T H16 OAT . END +F7T NAM CAB . ADD +F7T CAB CAC . ADD +F7T NAL CAG . ADD +F7T CAH NAQ . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +F7T OAU O(SCOO) +F7T SAV S(CCHH)(OH)(O)2 +F7T OAS O(SCOO) +F7T OAT O(SCOO)(H) +F7T CAP C(CCHH)(SO3)(H)2 +F7T CAO C(CN[5a]HH)(CHHS)(H)2 +F7T CAN C(N[5a]C[5a,6a]C[5a])(CCHH)(H)2 +F7T NAM N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>} +F7T CAB C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>} +F7T CAC C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +F7T CAD C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +F7T CAE C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +F7T CAF C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,2|C<3>} +F7T CAA C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>} +F7T NAL N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>} +F7T CAG C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|H<1>,4|C<3>} +F7T CAH C[6a](C[5a]N[5a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +F7T NAQ N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +F7T CAI C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +F7T CAK C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +F7T CAJ C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +F7T CAR C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +F7T CL2 Cl +F7T CL1 Cl +F7T H16 H(OS) +F7T H1 H(CCHS) +F7T H2 H(CCHS) +F7T H3 H(CCCH) +F7T H4 H(CCCH) +F7T H5 H(CN[5a]CH) +F7T H6 H(CN[5a]CH) +F7T H7 H(C[6a]C[5a,6a]C[6a]) +F7T H8 H(C[6a]C[6a]2) +F7T H9 H(C[6a]C[6a]2) +F7T H10 H(C[6a]C[5a,6a]C[6a]) +F7T H11 H(C[6a]C[6a]N[6a]) +F7T H12 H(C[6a]C[6a]2) +F7T H13 H(C[6a]C[6a]2) +F7T H14 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F7T OAU SAV double 1.420 0.020 1.420 0.020 -F7T OAS SAV double 1.421 0.020 1.421 0.020 -F7T OAT SAV single 1.522 0.020 1.522 0.020 -F7T SAV CAP single 1.814 0.020 1.814 0.020 -F7T CAP CAO single 1.530 0.020 1.530 0.020 -F7T CAO CAN single 1.530 0.020 1.530 0.020 -F7T CAN NAM single 1.465 0.020 1.465 0.020 -F7T NAM CAB single 1.373 0.020 1.373 0.020 -F7T NAM CAG single 1.401 0.020 1.401 0.020 -F7T CAB CAC double 1.389 0.020 1.389 0.020 -F7T CAB CAA single 1.409 0.020 1.409 0.020 -F7T CAC CAD single 1.378 0.020 1.378 0.020 -F7T CAD CAE double 1.388 0.020 1.388 0.020 -F7T CAE CAF single 1.365 0.020 1.365 0.020 -F7T CAF CAA double 1.402 0.020 1.402 0.020 -F7T CAA NAL single 1.324 0.020 1.324 0.020 -F7T NAL CAG double 1.341 0.020 1.341 0.020 -F7T NAL PT single 2.118 0.020 2.118 0.020 -F7T CAG CAH single 1.501 0.020 1.501 0.020 -F7T CAH NAQ double 1.359 0.020 1.359 0.020 -F7T CAH CAR single 1.422 0.020 1.422 0.020 -F7T CAI NAQ single 1.284 0.020 1.284 0.020 -F7T NAQ PT single 2.120 0.020 2.120 0.020 -F7T CAK CAI double 1.391 0.020 1.391 0.020 -F7T CAJ CAK single 1.387 0.020 1.387 0.020 -F7T CAR CAJ double 1.372 0.020 1.372 0.020 -F7T CL2 PT single 2.360 0.020 2.360 0.020 -F7T H1 CAP single 1.089 0.010 0.989 0.005 -F7T H2 CAP single 1.089 0.010 0.989 0.005 -F7T H3 CAO single 1.089 0.010 0.989 0.005 -F7T H4 CAO single 1.089 0.010 0.989 0.005 -F7T H5 CAN single 1.089 0.010 0.989 0.005 -F7T H6 CAN single 1.089 0.010 0.989 0.005 -F7T H7 CAC single 1.082 0.013 0.975 0.010 -F7T H8 CAD single 1.082 0.013 0.975 0.010 -F7T H9 CAE single 1.082 0.013 0.975 0.010 -F7T H10 CAF single 1.082 0.013 0.975 0.010 -F7T H11 CAI single 1.082 0.013 0.975 0.010 -F7T H12 CAK single 1.082 0.013 0.975 0.010 -F7T H13 CAJ single 1.082 0.013 0.975 0.010 -F7T H14 CAR single 1.082 0.013 0.975 0.010 -F7T PT CL1 single 2.361 0.020 2.361 0.020 -F7T H16 OAT single 0.970 0.012 0.839 0.014 +F7T NAL PT SING n 2.310 0.04 2.310 0.04 +F7T NAQ PT SING n 2.310 0.04 2.310 0.04 +F7T PT CL2 SING n 2.590 0.04 2.590 0.04 +F7T PT CL1 SING n 2.590 0.04 2.590 0.04 +F7T OAU SAV DOUBLE n 1.437 0.0100 1.437 0.0100 +F7T SAV OAS DOUBLE n 1.437 0.0100 1.437 0.0100 +F7T SAV OAT SINGLE n 1.503 0.0200 1.503 0.0200 +F7T SAV CAP SINGLE n 1.771 0.0100 1.771 0.0100 +F7T CAP CAO SINGLE n 1.518 0.0200 1.518 0.0200 +F7T CAO CAN SINGLE n 1.520 0.0100 1.520 0.0100 +F7T CAN NAM SINGLE n 1.464 0.0100 1.464 0.0100 +F7T NAM CAB SINGLE y 1.384 0.0100 1.384 0.0100 +F7T NAM CAG SINGLE y 1.371 0.0116 1.371 0.0116 +F7T CAB CAC DOUBLE y 1.391 0.0100 1.391 0.0100 +F7T CAB CAA SINGLE y 1.398 0.0100 1.398 0.0100 +F7T CAC CAD SINGLE y 1.377 0.0102 1.377 0.0102 +F7T CAD CAE DOUBLE y 1.396 0.0109 1.396 0.0109 +F7T CAE CAF SINGLE y 1.375 0.0106 1.375 0.0106 +F7T CAF CAA DOUBLE y 1.395 0.0100 1.395 0.0100 +F7T CAA NAL SINGLE y 1.384 0.0115 1.384 0.0115 +F7T NAL CAG DOUBLE y 1.321 0.0100 1.321 0.0100 +F7T CAG CAH SINGLE n 1.472 0.0132 1.472 0.0132 +F7T CAH NAQ DOUBLE y 1.338 0.0188 1.338 0.0188 +F7T CAH CAR SINGLE y 1.387 0.0100 1.387 0.0100 +F7T NAQ CAI SINGLE y 1.341 0.0153 1.341 0.0153 +F7T CAI CAK DOUBLE y 1.376 0.0147 1.376 0.0147 +F7T CAK CAJ SINGLE y 1.373 0.0140 1.373 0.0140 +F7T CAJ CAR DOUBLE y 1.377 0.0140 1.377 0.0140 +F7T OAT H16 SINGLE n 0.972 0.0180 0.879 0.0200 +F7T CAP H1 SINGLE n 1.092 0.0100 0.967 0.0200 +F7T CAP H2 SINGLE n 1.092 0.0100 0.967 0.0200 +F7T CAO H3 SINGLE n 1.092 0.0100 0.990 0.0100 +F7T CAO H4 SINGLE n 1.092 0.0100 0.990 0.0100 +F7T CAN H5 SINGLE n 1.092 0.0100 0.979 0.0105 +F7T CAN H6 SINGLE n 1.092 0.0100 0.979 0.0105 +F7T CAC H7 SINGLE n 1.085 0.0150 0.941 0.0147 +F7T CAD H8 SINGLE n 1.085 0.0150 0.941 0.0176 +F7T CAE H9 SINGLE n 1.085 0.0150 0.940 0.0171 +F7T CAF H10 SINGLE n 1.085 0.0150 0.940 0.0189 +F7T CAI H11 SINGLE n 1.085 0.0150 0.944 0.0200 +F7T CAK H12 SINGLE n 1.085 0.0150 0.943 0.0187 +F7T CAJ H13 SINGLE n 1.085 0.0150 0.943 0.0195 +F7T CAR H14 SINGLE n 1.085 0.0150 0.942 0.0200 loop_ _chem_comp_angle.comp_id @@ -171,82 +217,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F7T CL1 PT CL2 112.111 3.000 -F7T CL1 PT NAL 112.524 3.000 -F7T CL1 PT NAQ 112.042 3.000 -F7T CL2 PT NAL 112.523 3.000 -F7T CL2 PT NAQ 113.035 3.000 -F7T NAL PT NAQ 93.335 3.000 -F7T PT NAL CAA 148.504 3.000 -F7T PT NAL CAG 97.572 3.000 -F7T CAA NAL CAG 113.923 3.000 -F7T NAL CAA CAF 134.795 3.000 -F7T NAL CAA CAB 106.225 3.000 -F7T CAF CAA CAB 118.980 3.000 -F7T CAA CAF H10 119.928 3.000 -F7T CAA CAF CAE 120.170 3.000 -F7T H10 CAF CAE 119.902 3.000 -F7T CAF CAE H9 119.600 3.000 -F7T CAF CAE CAD 120.731 3.000 -F7T H9 CAE CAD 119.670 3.000 -F7T CAE CAD H8 119.882 3.000 -F7T CAE CAD CAC 120.305 3.000 -F7T H8 CAD CAC 119.813 3.000 -F7T CAD CAC H7 120.068 3.000 -F7T CAD CAC CAB 119.931 3.000 -F7T H7 CAC CAB 120.001 3.000 -F7T CAA CAB NAM 106.248 3.000 -F7T CAA CAB CAC 119.882 3.000 -F7T NAM CAB CAC 133.870 3.000 -F7T PT NAQ CAI 135.034 3.000 -F7T PT NAQ CAH 97.386 3.000 -F7T CAI NAQ CAH 127.579 3.000 -F7T NAQ CAI H11 119.760 3.000 -F7T NAQ CAI CAK 120.357 3.000 -F7T H11 CAI CAK 119.883 3.000 -F7T CAI CAK H12 121.467 3.000 -F7T CAI CAK CAJ 117.055 3.000 -F7T H12 CAK CAJ 121.478 3.000 -F7T CAK CAJ H13 119.821 3.000 -F7T CAK CAJ CAR 120.390 3.000 -F7T H13 CAJ CAR 119.789 3.000 -F7T CAJ CAR H14 119.196 3.000 -F7T CAJ CAR CAH 121.584 3.000 -F7T H14 CAR CAH 119.220 3.000 -F7T CAR CAH CAG 121.518 3.000 -F7T CAR CAH NAQ 113.034 3.000 -F7T CAG CAH NAQ 125.448 3.000 -F7T CAH CAG NAM 129.613 3.000 -F7T CAH CAG NAL 126.258 3.000 -F7T NAM CAG NAL 104.129 3.000 -F7T CAG NAM CAN 125.234 3.000 -F7T CAG NAM CAB 109.473 3.000 -F7T CAN NAM CAB 125.292 3.000 -F7T NAM CAN H5 109.513 3.000 -F7T NAM CAN H6 109.423 3.000 -F7T NAM CAN CAO 109.444 3.000 -F7T H5 CAN H6 109.515 3.000 -F7T H5 CAN CAO 109.484 3.000 -F7T H6 CAN CAO 109.448 3.000 -F7T CAN CAO H3 109.515 3.000 -F7T CAN CAO H4 109.447 3.000 -F7T CAN CAO CAP 109.477 3.000 -F7T H3 CAO H4 109.448 3.000 -F7T H3 CAO CAP 109.467 3.000 -F7T H4 CAO CAP 109.473 3.000 -F7T CAO CAP H1 109.468 3.000 -F7T CAO CAP H2 109.473 3.000 -F7T CAO CAP SAV 109.468 3.000 -F7T H1 CAP H2 109.477 3.000 -F7T H1 CAP SAV 109.450 3.000 -F7T H2 CAP SAV 109.490 3.000 -F7T CAP SAV OAU 110.529 3.000 -F7T CAP SAV OAS 110.569 3.000 -F7T CAP SAV OAT 104.414 3.000 -F7T OAU SAV OAS 121.040 3.000 -F7T OAU SAV OAT 104.282 3.000 -F7T OAS SAV OAT 104.282 3.000 -F7T SAV OAT H16 113.962 3.000 +F7T PT NAL CAA 127.2820 5.0 +F7T PT NAL CAG 127.2820 5.0 +F7T PT NAQ CAH 121.5110 5.0 +F7T PT NAQ CAI 121.5110 5.0 +F7T OAU SAV OAS 117.601 3.00 +F7T OAU SAV OAT 109.792 3.00 +F7T OAU SAV CAP 106.718 1.50 +F7T OAS SAV OAT 109.792 3.00 +F7T OAS SAV CAP 106.718 1.50 +F7T OAT SAV CAP 102.407 3.00 +F7T SAV OAT H16 114.950 3.00 +F7T SAV CAP CAO 112.856 1.84 +F7T SAV CAP H1 108.786 1.50 +F7T SAV CAP H2 108.786 1.50 +F7T CAO CAP H1 109.266 1.73 +F7T CAO CAP H2 109.266 1.73 +F7T H1 CAP H2 107.908 1.50 +F7T CAP CAO CAN 113.251 3.00 +F7T CAP CAO H3 109.324 1.50 +F7T CAP CAO H4 109.324 1.50 +F7T CAN CAO H3 108.998 1.50 +F7T CAN CAO H4 108.998 1.50 +F7T H3 CAO H4 107.693 2.03 +F7T CAO CAN NAM 112.811 1.74 +F7T CAO CAN H5 109.107 1.50 +F7T CAO CAN H6 109.107 1.50 +F7T NAM CAN H5 108.866 1.50 +F7T NAM CAN H6 108.866 1.50 +F7T H5 CAN H6 107.828 1.50 +F7T CAN NAM CAB 123.811 1.50 +F7T CAN NAM CAG 129.573 1.50 +F7T CAB NAM CAG 106.616 1.50 +F7T NAM CAB CAC 131.798 1.50 +F7T NAM CAB CAA 105.838 1.50 +F7T CAC CAB CAA 122.363 1.50 +F7T CAB CAC CAD 116.707 1.50 +F7T CAB CAC H7 121.756 1.50 +F7T CAD CAC H7 121.537 1.50 +F7T CAC CAD CAE 121.570 1.50 +F7T CAC CAD H8 119.156 1.50 +F7T CAE CAD H8 119.274 1.50 +F7T CAD CAE CAF 121.570 1.50 +F7T CAD CAE H9 119.274 1.50 +F7T CAF CAE H9 119.156 1.50 +F7T CAE CAF CAA 117.708 1.50 +F7T CAE CAF H10 121.309 1.50 +F7T CAA CAF H10 120.983 1.50 +F7T CAB CAA CAF 120.081 1.50 +F7T CAB CAA NAL 109.923 1.50 +F7T CAF CAA NAL 129.997 1.50 +F7T CAA NAL CAG 105.436 1.82 +F7T NAM CAG NAL 112.187 3.00 +F7T NAM CAG CAH 127.090 3.00 +F7T NAL CAG CAH 120.723 3.00 +F7T CAG CAH NAQ 117.831 2.40 +F7T CAG CAH CAR 119.386 3.00 +F7T NAQ CAH CAR 122.782 1.53 +F7T CAH NAQ CAI 116.978 1.50 +F7T NAQ CAI CAK 123.825 1.81 +F7T NAQ CAI H11 117.752 2.03 +F7T CAK CAI H11 118.423 1.50 +F7T CAI CAK CAJ 118.439 1.50 +F7T CAI CAK H12 120.713 1.50 +F7T CAJ CAK H12 120.848 1.50 +F7T CAK CAJ CAR 119.141 1.50 +F7T CAK CAJ H13 120.509 1.50 +F7T CAR CAJ H13 120.350 1.50 +F7T CAH CAR CAJ 118.834 3.00 +F7T CAH CAR H14 120.373 2.66 +F7T CAJ CAR H14 120.793 1.50 loop_ _chem_comp_tor.comp_id @@ -258,30 +298,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F7T var_1 CL1 PT NAL CAA 63.858 20.000 3 -F7T CONST_1 PT NAL CAG CAH 0.179 0.000 0 -F7T CONST_2 PT NAL CAA CAB -179.952 0.000 0 -F7T CONST_3 NAL CAA CAF CAE 179.918 0.000 0 -F7T CONST_4 CAA CAF CAE CAD -0.028 0.000 0 -F7T CONST_5 CAF CAE CAD CAC -0.028 0.000 0 -F7T CONST_6 CAE CAD CAC CAB 0.034 0.000 0 -F7T CONST_7 NAL CAA CAB NAM 0.040 0.000 0 -F7T CONST_8 CAA CAB CAC CAD -0.034 0.000 0 -F7T var_2 CL1 PT NAQ CAI -64.150 20.000 3 -F7T CONST_9 PT NAQ CAI CAK -179.441 0.000 0 -F7T CONST_10 NAQ CAI CAK CAJ 0.000 0.000 0 -F7T CONST_11 CAI CAK CAJ CAR -0.034 0.000 0 -F7T CONST_12 CAK CAJ CAR CAH 0.034 0.000 0 -F7T CONST_13 CAJ CAR CAH CAG 179.921 0.000 0 -F7T CONST_14 CAR CAH NAQ PT 179.596 0.000 0 -F7T CONST_15 CAR CAH CAG NAM 0.115 0.000 0 -F7T CONST_16 CAH CAG NAM CAN -0.143 0.000 0 -F7T CONST_17 CAG NAM CAB CAA 0.227 0.000 0 -F7T var_3 CAG NAM CAN CAO 83.561 20.000 3 -F7T var_4 NAM CAN CAO CAP 179.956 20.000 3 -F7T var_5 CAN CAO CAP SAV 179.948 20.000 3 -F7T var_6 CAO CAP SAV OAT 180.000 20.000 3 -F7T var_7 CAP SAV OAT H16 -179.972 20.000 3 +F7T const_0 CAC CAD CAE CAF 0.000 0.0 1 +F7T const_1 CAD CAE CAF CAA 0.000 0.0 1 +F7T const_2 CAB CAA CAF CAE 0.000 0.0 1 +F7T const_3 CAB CAA NAL CAG 0.000 0.0 1 +F7T const_4 NAM CAG NAL CAA 0.000 0.0 1 +F7T sp2_sp2_1 NAM CAG CAH NAQ 0.000 5.0 2 +F7T const_5 CAG CAH NAQ CAI 180.000 0.0 1 +F7T const_6 CAG CAH CAR CAJ 180.000 0.0 1 +F7T const_7 CAK CAI NAQ CAH 0.000 0.0 1 +F7T const_8 NAQ CAI CAK CAJ 0.000 0.0 1 +F7T const_9 CAR CAJ CAK CAI 0.000 0.0 1 +F7T sp3_sp3_1 H16 OAT SAV OAU -60.000 10.0 3 +F7T sp3_sp3_2 CAO CAP SAV OAU 180.000 10.0 3 +F7T const_10 CAK CAJ CAR CAH 0.000 0.0 1 +F7T sp3_sp3_3 CAN CAO CAP SAV 180.000 10.0 3 +F7T sp3_sp3_4 NAM CAN CAO CAP 180.000 10.0 3 +F7T sp2_sp3_1 CAB NAM CAN CAO -90.000 20.0 6 +F7T const_11 NAL CAG NAM CAN 180.000 0.0 1 +F7T const_12 CAC CAB NAM CAN 0.000 0.0 1 +F7T const_13 CAF CAA CAB NAM 180.000 0.0 1 +F7T const_14 NAM CAB CAC CAD 180.000 0.0 1 +F7T const_15 CAB CAC CAD CAE 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -291,35 +329,75 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -F7T chir_01 SAV OAU OAS OAT negativ +F7T chir_1 SAV OAU OAS OAT both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -F7T plan-1 NAM 0.020 -F7T plan-1 CAN 0.020 +F7T plan-1 CAA 0.020 F7T plan-1 CAB 0.020 -F7T plan-1 CAG 0.020 -F7T plan-1 NAL 0.020 F7T plan-1 CAC 0.020 -F7T plan-1 CAA 0.020 F7T plan-1 CAD 0.020 F7T plan-1 CAE 0.020 F7T plan-1 CAF 0.020 -F7T plan-1 H7 0.020 -F7T plan-1 H8 0.020 -F7T plan-1 H9 0.020 F7T plan-1 H10 0.020 -F7T plan-1 PT 0.020 -F7T plan-1 CAH 0.020 -F7T plan-1 NAQ 0.020 -F7T plan-1 CAR 0.020 -F7T plan-1 CAI 0.020 -F7T plan-1 CAK 0.020 -F7T plan-1 CAJ 0.020 -F7T plan-1 H11 0.020 -F7T plan-1 H12 0.020 -F7T plan-1 H13 0.020 -F7T plan-1 H14 0.020 +F7T plan-1 H7 0.020 +F7T plan-1 H8 0.020 +F7T plan-1 H9 0.020 +F7T plan-1 NAL 0.020 +F7T plan-1 NAM 0.020 +F7T plan-2 CAA 0.020 +F7T plan-2 CAB 0.020 +F7T plan-2 CAC 0.020 +F7T plan-2 CAF 0.020 +F7T plan-2 CAG 0.020 +F7T plan-2 CAH 0.020 +F7T plan-2 CAN 0.020 +F7T plan-2 NAL 0.020 +F7T plan-2 NAM 0.020 +F7T plan-3 CAG 0.020 +F7T plan-3 CAH 0.020 +F7T plan-3 CAI 0.020 +F7T plan-3 CAJ 0.020 +F7T plan-3 CAK 0.020 +F7T plan-3 CAR 0.020 +F7T plan-3 H11 0.020 +F7T plan-3 H12 0.020 +F7T plan-3 H13 0.020 +F7T plan-3 H14 0.020 +F7T plan-3 NAQ 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +F7T ring-1 CAB YES +F7T ring-1 CAC YES +F7T ring-1 CAD YES +F7T ring-1 CAE YES +F7T ring-1 CAF YES +F7T ring-1 CAA YES +F7T ring-2 NAM YES +F7T ring-2 CAB YES +F7T ring-2 CAA YES +F7T ring-2 NAL YES +F7T ring-2 CAG YES +F7T ring-3 CAH YES +F7T ring-3 NAQ YES +F7T ring-3 CAI YES +F7T ring-3 CAK YES +F7T ring-3 CAJ YES +F7T ring-3 CAR YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F7T acedrg 300 "dictionary generator" +F7T acedrg_database 12 "data source" +F7T rdkit 2019.09.1 "Chemoinformatics tool" +F7T servalcat 0.4.88 'optimization tool' diff --git a/h/HME.cif b/h/HME.cif index 8f364e1781..c89bfcbc72 100644 --- a/h/HME.cif +++ b/h/HME.cif @@ -7,95 +7,96 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HME HME 'PORPHYCENE CONTAINING FE ' NON-POLYMER 77 43 . +HME HME "PORPHYCENE CONTAINING FE" NON-POLYMER 76 42 . data_comp_HME loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HME O2D O OC -0.500 0.000 0.000 0.000 -HME CGD C C 0.000 -1.092 0.573 0.210 -HME O1D O OC -0.500 -1.525 0.834 1.354 -HME CBD C CH2 0.000 -1.987 1.005 -1.005 -HME HBD1 H H 0.000 -2.114 2.079 -0.849 -HME HBD2 H H 0.000 -2.932 0.496 -0.809 -HME CAD C CH2 0.000 -1.531 0.731 -2.532 -HME HAD1 H H 0.000 -1.868 -0.256 -2.855 -HME HAD2 H H 0.000 -0.444 0.789 -2.618 -HME C3D C CR5 0.000 -2.155 1.775 -3.390 -HME C2D C CR5 0.000 -3.260 1.591 -4.225 -HME CMD C CH3 0.000 -4.048 0.319 -4.442 -HME HMD3 H H 0.000 -5.072 0.556 -4.577 -HME HMD2 H H 0.000 -3.686 -0.179 -5.304 -HME HMD1 H H 0.000 -3.941 -0.313 -3.599 -HME C1D C CR5 0.000 -3.547 2.863 -4.874 -HME CHD C C1 0.000 -4.615 3.039 -5.797 -HME HHD H H 0.000 -5.148 2.113 -5.935 -HME CHC C C1 0.000 -5.191 4.063 -6.588 -HME HHC H H 0.000 -6.021 3.681 -7.159 -HME C4C C CR5 0.000 -4.998 5.428 -6.847 -HME ND N NR5 1.000 -2.647 3.750 -4.432 -HME FE FE FE 0.000 -2.502 5.758 -4.937 -HME C4D C CR5 0.000 -1.753 3.160 -3.529 -HME C1A C CR5 0.000 -0.729 4.102 -3.015 -HME NA N NR5 0.000 -0.879 5.369 -3.509 -HME C2A C CR5 0.000 0.468 4.109 -2.100 -HME CAA C CH2 0.000 1.156 3.023 -1.255 -HME HAA1 H H 0.000 0.510 2.352 -0.685 -HME HAA2 H H 0.000 1.996 3.335 -0.632 -HME CBA C CH2 0.000 1.717 2.247 -2.582 -HME HBA1 H H 0.000 2.278 3.057 -3.053 -HME HBA2 H H 0.000 0.781 2.092 -3.122 -HME CGA C C 0.000 2.497 1.039 -2.615 -HME O2A O OC -0.500 1.940 0.159 -3.307 -HME O1A O OC -0.500 3.588 0.864 -2.030 -HME C3A C CR5 0.000 0.940 5.399 -2.104 -HME CMA C CH3 0.000 2.136 5.928 -1.325 -HME HMA3 H H 0.000 2.841 6.350 -1.996 -HME HMA2 H H 0.000 1.816 6.672 -0.641 -HME HMA1 H H 0.000 2.593 5.135 -0.791 -HME C4A C CR5 0.000 0.076 6.195 -3.001 -HME CHA C C1 0.000 0.256 7.573 -3.245 -HME HHA H H 0.000 1.098 7.954 -2.692 -HME CHB C C1 0.000 -0.362 8.609 -4.016 -HME HHB H H 0.000 0.147 9.545 -3.860 -HME C1B C CR5 0.000 -1.448 8.781 -4.932 -HME NB N NR5 1.000 -2.329 7.847 -5.390 -HME C2B C CR5 0.000 -1.798 10.056 -5.556 -HME CAB C CH2 0.000 -1.056 11.379 -5.298 -HME HAB1 H H 0.000 -0.775 11.376 -4.243 -HME HAB2 H H 0.000 -1.777 12.179 -5.479 -HME CBB C CH3 0.000 0.132 11.598 -6.118 -HME HBB3 H H 0.000 -0.080 11.307 -7.109 -HME HBB2 H H 0.000 0.383 12.622 -6.087 -HME HBB1 H H 0.000 0.924 11.018 -5.731 -HME C3B C CR5 0.000 -2.894 9.854 -6.394 -HME CMB C CH3 0.000 -3.553 10.921 -7.217 -HME HMB3 H H 0.000 -2.959 11.797 -7.198 -HME HMB2 H H 0.000 -3.654 10.583 -8.215 -HME HMB1 H H 0.000 -4.510 11.132 -6.817 -HME C4B C CR5 0.000 -3.237 8.449 -6.288 -HME C1C C CR5 0.000 -4.221 7.514 -6.828 -HME NC N NR5 0.000 -4.056 6.256 -6.325 -HME C2C C CR5 0.000 -5.358 7.522 -7.758 -HME CMC C CH3 0.000 -5.933 8.654 -8.558 -HME HMC3 H H 0.000 -5.268 9.477 -8.533 -HME HMC2 H H 0.000 -6.071 8.342 -9.560 -HME HMC1 H H 0.000 -6.865 8.939 -8.145 -HME C3C C CR5 0.000 -5.837 6.229 -7.770 -HME CAC C CH2 0.000 -7.024 5.704 -8.585 -HME HAC1 H H 0.000 -6.694 4.736 -8.965 -HME HAC2 H H 0.000 -7.122 6.406 -9.416 -HME CBC C CH3 0.000 -8.325 5.552 -7.914 -HME HBC3 H H 0.000 -8.217 5.805 -6.895 -HME HBC2 H H 0.000 -9.025 6.195 -8.373 -HME HBC1 H H 0.000 -8.642 4.549 -8.005 +HME FE FE FE FE 2.00 8.630 -7.946 19.948 +HME NC NC N NRD5 -1 9.830 -7.005 18.585 +HME NB NB N NRD5 0 9.281 -6.342 21.031 +HME NA NA N NRD5 -1 7.310 -8.791 21.262 +HME ND ND N NRD5 0 7.941 -9.517 18.839 +HME C4C C4C C CR5 0 10.276 -7.268 17.327 +HME C3C C3C C CR5 0 11.230 -6.287 16.944 +HME C2C C2C C CR5 0 11.361 -5.417 18.001 +HME C1C C1C C CR5 0 10.467 -5.869 19.016 +HME C4B C4B C CR5 0 10.107 -5.460 20.381 +HME C3B C3B C CR5 0 10.370 -4.346 21.233 +HME C2B C2B C CR5 0 9.700 -4.585 22.410 +HME C1B C1B C CR5 0 9.037 -5.835 22.268 +HME CHB CHB C C1 0 8.226 -6.448 23.297 +HME CHA CHA C C1 0 7.461 -7.568 23.427 +HME C4A C4A C CR5 0 7.068 -8.678 22.594 +HME C3A C3A C CR5 0 6.389 -9.840 23.051 +HME C2A C2A C CR5 0 6.199 -10.652 21.968 +HME C1A C1A C CR5 0 6.737 -9.964 20.841 +HME C4D C4D C CR5 0 6.934 -10.246 19.415 +HME C3D C3D C CR5 0 6.275 -11.012 18.407 +HME C2D C2D C CR5 0 6.952 -10.785 17.241 +HME C1D C1D C CR5 0 8.001 -9.875 17.531 +HME CHD CHD C C1 0 8.944 -9.379 16.561 +HME CHC CHC C C1 0 9.847 -8.363 16.484 +HME CAC CAC C CH2 0 11.943 -6.238 15.611 +HME CBC CBC C CH3 0 11.160 -5.467 14.555 +HME CMC CMC C CH3 0 12.279 -4.225 18.007 +HME CMB CMB C CH3 0 11.202 -3.121 20.967 +HME CAB CAB C CH2 0 9.665 -3.719 23.649 +HME CBB CBB C CH3 0 10.751 -4.087 24.653 +HME CMA CMA C CH3 0 5.954 -10.153 24.462 +HME CAA CAA C CH2 0 5.518 -11.993 22.060 +HME CBA CBA C CH2 0 6.457 -13.196 21.990 +HME CGA CGA C C 0 5.851 -14.468 21.403 +HME O1A O1A O OC -1 5.012 -15.092 22.088 +HME O2A O2A O O 0 6.228 -14.828 20.268 +HME CAD CAD C CH2 0 5.088 -11.936 18.494 +HME CBD CBD C CH2 0 3.740 -11.233 18.631 +HME CGD CGD C C 0 2.533 -12.108 18.305 +HME O1D O1D O OC -1 2.006 -12.751 19.237 +HME O2D O2D O O 0 2.134 -12.136 17.122 +HME CMD CMD C CH3 0 6.628 -11.409 15.905 +HME HHB HHB H H 0 8.236 -5.968 24.098 +HME HHA HHA H H 0 7.068 -7.597 24.275 +HME HHD HHD H H 0 8.985 -9.916 15.797 +HME HHC HHC H H 0 10.299 -8.392 15.666 +HME HAC1 HAC1 H H 0 12.097 -7.153 15.286 +HME HAC2 HAC2 H H 0 12.828 -5.822 15.718 +HME HBC1 HBC1 H H 0 11.657 -5.467 13.716 +HME HBC2 HBC2 H H 0 11.028 -4.548 14.853 +HME HBC3 HBC3 H H 0 10.293 -5.890 14.418 +HME HMC1 HMC1 H H 0 11.752 -3.410 18.012 +HME HMC2 HMC2 H H 0 12.848 -4.220 17.224 +HME HMC3 HMC3 H H 0 12.844 -4.255 18.795 +HME HMB1 HMB1 H H 0 11.102 -2.472 21.677 +HME HMB2 HMB2 H H 0 10.915 -2.711 20.136 +HME HMB3 HMB3 H H 0 12.137 -3.372 20.901 +HME HAB1 HAB1 H H 0 8.788 -3.803 24.085 +HME HAB2 HAB2 H H 0 9.769 -2.772 23.401 +HME HBB1 HBB1 H H 0 10.682 -3.509 25.435 +HME HBB2 HBB2 H H 0 11.628 -3.973 24.243 +HME HBB3 HBB3 H H 0 10.641 -5.016 24.927 +HME HMA1 HMA1 H H 0 4.993 -10.295 24.485 +HME HMA2 HMA2 H H 0 6.175 -9.424 25.060 +HME HMA3 HMA3 H H 0 6.403 -10.957 24.771 +HME HAA1 HAA1 H H 0 4.851 -12.065 21.352 +HME HAA2 HAA2 H H 0 5.005 -12.054 22.893 +HME HBA1 HBA1 H H 0 6.774 -13.397 22.901 +HME HBA2 HBA2 H H 0 7.246 -12.950 21.453 +HME HAD1 HAD1 H H 0 5.207 -12.545 19.247 +HME HAD2 HAD2 H H 0 5.053 -12.515 17.704 +HME HBD1 HBD1 H H 0 3.730 -10.450 18.035 +HME HBD2 HBD2 H H 0 3.648 -10.903 19.555 +HME HMD1 HMD1 H H 0 7.119 -10.970 15.195 +HME HMD2 HMD2 H H 0 5.679 -11.320 15.721 +HME HMD3 HMD3 H H 0 6.864 -12.351 15.922 loop_ _chem_comp_tree.comp_id @@ -103,185 +104,267 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HME O2D n/a CGD START -HME CGD O2D CBD . -HME O1D CGD . . -HME CBD CGD CAD . -HME HBD1 CBD . . -HME HBD2 CBD . . -HME CAD CBD C3D . -HME HAD1 CAD . . -HME HAD2 CAD . . -HME C3D CAD C4D . -HME C2D C3D C1D . -HME CMD C2D HMD1 . -HME HMD3 CMD . . -HME HMD2 CMD . . -HME HMD1 CMD . . -HME C1D C2D ND . -HME CHD C1D CHC . -HME HHD CHD . . -HME CHC CHD C4C . -HME HHC CHC . . -HME C4C CHC . . -HME ND C1D FE . -HME FE ND . . -HME C4D C3D C1A . -HME C1A C4D C2A . -HME NA C1A . . -HME C2A C1A C3A . -HME CAA C2A CBA . -HME HAA1 CAA . . -HME HAA2 CAA . . -HME CBA CAA CGA . -HME HBA1 CBA . . -HME HBA2 CBA . . -HME CGA CBA O1A . -HME O2A CGA . . -HME O1A CGA . . -HME C3A C2A C4A . -HME CMA C3A HMA1 . -HME HMA3 CMA . . -HME HMA2 CMA . . -HME HMA1 CMA . . -HME C4A C3A CHA . -HME CHA C4A CHB . -HME HHA CHA . . -HME CHB CHA C1B . -HME HHB CHB . . -HME C1B CHB C2B . -HME NB C1B . . -HME C2B C1B C3B . -HME CAB C2B CBB . -HME HAB1 CAB . . -HME HAB2 CAB . . -HME CBB CAB HBB1 . -HME HBB3 CBB . . -HME HBB2 CBB . . -HME HBB1 CBB . . -HME C3B C2B C4B . -HME CMB C3B HMB1 . -HME HMB3 CMB . . -HME HMB2 CMB . . -HME HMB1 CMB . . -HME C4B C3B C1C . -HME C1C C4B C2C . -HME NC C1C . . -HME C2C C1C C3C . -HME CMC C2C HMC1 . -HME HMC3 CMC . . -HME HMC2 CMC . . -HME HMC1 CMC . . -HME C3C C2C CAC . -HME CAC C3C CBC . -HME HAC1 CAC . . -HME HAC2 CAC . . -HME CBC CAC HBC1 . -HME HBC3 CBC . . -HME HBC2 CBC . . -HME HBC1 CBC . END -HME FE NC . ADD -HME FE NB . ADD -HME FE NA . ADD -HME NC C4C . ADD -HME NB C4B . ADD -HME NA C4A . ADD -HME ND C4D . ADD -HME C4C C3C . ADD +HME O2D n/a CGD START +HME CGD O2D CBD . +HME O1D CGD . . +HME CBD CGD CAD . +HME HBD1 CBD . . +HME HBD2 CBD . . +HME CAD CBD C3D . +HME HAD1 CAD . . +HME HAD2 CAD . . +HME C3D CAD C4D . +HME C2D C3D C1D . +HME CMD C2D HMD1 . +HME HMD3 CMD . . +HME HMD2 CMD . . +HME HMD1 CMD . . +HME C1D C2D ND . +HME CHD C1D CHC . +HME HHD CHD . . +HME CHC CHD C4C . +HME HHC CHC . . +HME C4C CHC . . +HME ND C1D FE . +HME FE ND . . +HME C4D C3D C1A . +HME C1A C4D C2A . +HME NA C1A . . +HME C2A C1A C3A . +HME CAA C2A CBA . +HME HAA1 CAA . . +HME HAA2 CAA . . +HME CBA CAA CGA . +HME HBA1 CBA . . +HME HBA2 CBA . . +HME CGA CBA O1A . +HME O2A CGA . . +HME O1A CGA . . +HME C3A C2A C4A . +HME CMA C3A HMA1 . +HME HMA3 CMA . . +HME HMA2 CMA . . +HME HMA1 CMA . . +HME C4A C3A CHA . +HME CHA C4A CHB . +HME HHA CHA . . +HME CHB CHA C1B . +HME HHB CHB . . +HME C1B CHB C2B . +HME NB C1B . . +HME C2B C1B C3B . +HME CAB C2B CBB . +HME HAB1 CAB . . +HME HAB2 CAB . . +HME CBB CAB HBB1 . +HME HBB3 CBB . . +HME HBB2 CBB . . +HME HBB1 CBB . . +HME C3B C2B C4B . +HME CMB C3B HMB1 . +HME HMB3 CMB . . +HME HMB2 CMB . . +HME HMB1 CMB . . +HME C4B C3B C1C . +HME C1C C4B C2C . +HME NC C1C . . +HME C2C C1C C3C . +HME CMC C2C HMC1 . +HME HMC3 CMC . . +HME HMC2 CMC . . +HME HMC1 CMC . . +HME C3C C2C CAC . +HME CAC C3C CBC . +HME HAC1 CAC . . +HME HAC2 CAC . . +HME CBC CAC HBC1 . +HME HBC3 CBC . . +HME HBC2 CBC . . +HME HBC1 CBC . END +HME FE NC . ADD +HME FE NB . ADD +HME FE NA . ADD +HME NC C4C . ADD +HME NB C4B . ADD +HME NA C4A . ADD +HME ND C4D . ADD +HME C4C C3C . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HME NC N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HME NB N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HME NA N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HME ND N[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<2>,2|C<4>} +HME C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HME C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HME C2C C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>} +HME C1C C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HME C4B C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HME C3B C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>} +HME C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HME C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HME CHB C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HME CHA C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HME C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HME C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HME C2A C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|N<2>,2|C<3>} +HME C1A C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HME C4D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){2|C<4>,3|C<3>} +HME C3D C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|N<2>,2|C<3>} +HME C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HME C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<3>,1|C<4>} +HME CHD C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HME CHC C(C[5a]C[5a]N[5a])(CC[5a]H)(H) +HME CAC C(C[5a]C[5a]2)(CH3)(H)2 +HME CBC C(CC[5a]HH)(H)3 +HME CMC C(C[5a]C[5a]2)(H)3 +HME CMB C(C[5a]C[5a]2)(H)3 +HME CAB C(C[5a]C[5a]2)(CH3)(H)2 +HME CBB C(CC[5a]HH)(H)3 +HME CMA C(C[5a]C[5a]2)(H)3 +HME CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HME CBA C(CC[5a]HH)(COO)(H)2 +HME CGA C(CCHH)(O)2 +HME O1A O(CCO) +HME O2A O(CCO) +HME CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HME CBD C(CC[5a]HH)(COO)(H)2 +HME CGD C(CCHH)(O)2 +HME O1D O(CCO) +HME O2D O(CCO) +HME CMD C(C[5a]C[5a]2)(H)3 +HME HHB H(CC[5a]C) +HME HHA H(CC[5a]C) +HME HHD H(CC[5a]C) +HME HHC H(CC[5a]C) +HME HAC1 H(CC[5a]CH) +HME HAC2 H(CC[5a]CH) +HME HBC1 H(CCHH) +HME HBC2 H(CCHH) +HME HBC3 H(CCHH) +HME HMC1 H(CC[5a]HH) +HME HMC2 H(CC[5a]HH) +HME HMC3 H(CC[5a]HH) +HME HMB1 H(CC[5a]HH) +HME HMB2 H(CC[5a]HH) +HME HMB3 H(CC[5a]HH) +HME HAB1 H(CC[5a]CH) +HME HAB2 H(CC[5a]CH) +HME HBB1 H(CCHH) +HME HBB2 H(CCHH) +HME HBB3 H(CCHH) +HME HMA1 H(CC[5a]HH) +HME HMA2 H(CC[5a]HH) +HME HMA3 H(CC[5a]HH) +HME HAA1 H(CC[5a]CH) +HME HAA2 H(CC[5a]CH) +HME HBA1 H(CCCH) +HME HBA2 H(CCCH) +HME HAD1 H(CC[5a]CH) +HME HAD2 H(CC[5a]CH) +HME HBD1 H(CCCH) +HME HBD2 H(CCCH) +HME HMD1 H(CC[5a]HH) +HME HMD2 H(CC[5a]HH) +HME HMD3 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HME FE NC single 2.090 0.020 2.090 0.020 -HME FE NB single 2.090 0.020 2.090 0.020 -HME FE NA single 2.090 0.020 2.090 0.020 -HME FE ND single 2.090 0.020 2.090 0.020 -HME NC C4C single 1.337 0.020 1.337 0.020 -HME NC C1C single 1.337 0.020 1.337 0.020 -HME NB C4B double 1.337 0.020 1.337 0.020 -HME NB C1B single 1.337 0.020 1.337 0.020 -HME NA C4A single 1.337 0.020 1.337 0.020 -HME NA C1A single 1.337 0.020 1.337 0.020 -HME ND C4D single 1.337 0.020 1.337 0.020 -HME ND C1D double 1.337 0.020 1.337 0.020 -HME C4C C3C double 1.490 0.020 1.490 0.020 -HME C4C CHC single 1.483 0.020 1.483 0.020 -HME C3C C2C single 1.490 0.020 1.490 0.020 -HME CAC C3C single 1.510 0.020 1.510 0.020 -HME C2C C1C double 1.490 0.020 1.490 0.020 -HME CMC C2C single 1.506 0.020 1.506 0.020 -HME C1C C4B single 1.490 0.020 1.490 0.020 -HME C4B C3B single 1.490 0.020 1.490 0.020 -HME C3B C2B double 1.490 0.020 1.490 0.020 -HME CMB C3B single 1.506 0.020 1.506 0.020 -HME C2B C1B single 1.490 0.020 1.490 0.020 -HME CAB C2B single 1.510 0.020 1.510 0.020 -HME C1B CHB double 1.483 0.020 1.483 0.020 -HME CHB CHA single 1.460 0.020 1.460 0.020 -HME HHB CHB single 1.082 0.013 0.975 0.010 -HME CHA C4A double 1.483 0.020 1.483 0.020 -HME HHA CHA single 1.082 0.013 0.975 0.010 -HME C4A C3A single 1.490 0.020 1.490 0.020 -HME C3A C2A double 1.490 0.020 1.490 0.020 -HME CMA C3A single 1.506 0.020 1.506 0.020 -HME C2A C1A single 1.490 0.020 1.490 0.020 -HME CAA C2A single 1.510 0.020 1.510 0.020 -HME C1A C4D double 1.490 0.020 1.490 0.020 -HME C4D C3D single 1.490 0.020 1.490 0.020 -HME C2D C3D double 1.490 0.020 1.490 0.020 -HME C3D CAD single 1.510 0.020 1.510 0.020 -HME C1D C2D single 1.490 0.020 1.490 0.020 -HME CMD C2D single 1.506 0.020 1.506 0.020 -HME CHD C1D single 1.483 0.020 1.483 0.020 -HME CHC CHD double 1.330 0.020 1.330 0.020 -HME HHD CHD single 1.082 0.013 0.975 0.010 -HME HHC CHC single 1.082 0.013 0.975 0.010 -HME CBC CAC single 1.513 0.020 1.513 0.020 -HME HAC1 CAC single 1.089 0.010 0.989 0.005 -HME HAC2 CAC single 1.089 0.010 0.989 0.005 -HME HBC1 CBC single 1.089 0.010 0.989 0.005 -HME HBC2 CBC single 1.089 0.010 0.989 0.005 -HME HBC3 CBC single 1.089 0.010 0.989 0.005 -HME HMC1 CMC single 1.089 0.010 0.989 0.005 -HME HMC2 CMC single 1.089 0.010 0.989 0.005 -HME HMC3 CMC single 1.089 0.010 0.989 0.005 -HME HMB1 CMB single 1.089 0.010 0.989 0.005 -HME HMB2 CMB single 1.089 0.010 0.989 0.005 -HME HMB3 CMB single 1.089 0.010 0.989 0.005 -HME CBB CAB single 1.513 0.020 1.513 0.020 -HME HAB1 CAB single 1.089 0.010 0.989 0.005 -HME HAB2 CAB single 1.089 0.010 0.989 0.005 -HME HBB1 CBB single 1.089 0.010 0.989 0.005 -HME HBB2 CBB single 1.089 0.010 0.989 0.005 -HME HBB3 CBB single 1.089 0.010 0.989 0.005 -HME HMA1 CMA single 1.089 0.010 0.989 0.005 -HME HMA2 CMA single 1.089 0.010 0.989 0.005 -HME HMA3 CMA single 1.089 0.010 0.989 0.005 -HME CBA CAA single 1.524 0.020 1.524 0.020 -HME HAA1 CAA single 1.089 0.010 0.989 0.005 -HME HAA2 CAA single 1.089 0.010 0.989 0.005 -HME CGA CBA single 1.510 0.020 1.510 0.020 -HME HBA1 CBA single 1.089 0.010 0.989 0.005 -HME HBA2 CBA single 1.089 0.010 0.989 0.005 -HME O1A CGA deloc 1.250 0.020 1.250 0.020 -HME O2A CGA deloc 1.250 0.020 1.250 0.020 -HME CAD CBD single 1.524 0.020 1.524 0.020 -HME HAD1 CAD single 1.089 0.010 0.989 0.005 -HME HAD2 CAD single 1.089 0.010 0.989 0.005 -HME CBD CGD single 1.510 0.020 1.510 0.020 -HME HBD1 CBD single 1.089 0.010 0.989 0.005 -HME HBD2 CBD single 1.089 0.010 0.989 0.005 -HME O1D CGD deloc 1.250 0.020 1.250 0.020 -HME CGD O2D deloc 1.250 0.020 1.250 0.020 -HME HMD1 CMD single 1.089 0.010 0.989 0.005 -HME HMD2 CMD single 1.089 0.010 0.989 0.005 -HME HMD3 CMD single 1.089 0.010 0.989 0.005 +HME FE NC SING n 1.97 0.04 1.97 0.04 +HME FE NB SING n 1.97 0.04 1.97 0.04 +HME FE NA SING n 1.97 0.04 1.97 0.04 +HME FE ND SING n 1.97 0.04 1.97 0.04 +HME NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 +HME NC C1C SINGLE y 1.359 0.0200 1.359 0.0200 +HME NB C4B DOUBLE y 1.359 0.0200 1.359 0.0200 +HME NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HME NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HME NA C1A SINGLE y 1.359 0.0200 1.359 0.0200 +HME ND C4D SINGLE y 1.359 0.0200 1.359 0.0200 +HME ND C1D DOUBLE y 1.350 0.0200 1.350 0.0200 +HME C4C C3C DOUBLE y 1.403 0.0200 1.403 0.0200 +HME C4C CHC SINGLE n 1.435 0.0200 1.435 0.0200 +HME C3C C2C SINGLE y 1.370 0.0104 1.370 0.0104 +HME C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +HME C2C C1C DOUBLE y 1.388 0.0200 1.388 0.0200 +HME C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HME C1C C4B SINGLE n 1.461 0.0100 1.461 0.0100 +HME C4B C3B SINGLE y 1.388 0.0200 1.388 0.0200 +HME C3B C2B DOUBLE y 1.370 0.0104 1.370 0.0104 +HME C3B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HME C2B C1B SINGLE y 1.403 0.0200 1.403 0.0200 +HME C2B CAB SINGLE n 1.502 0.0103 1.502 0.0103 +HME C1B CHB DOUBLE n 1.435 0.0200 1.435 0.0200 +HME CHB CHA SINGLE n 1.371 0.0200 1.371 0.0200 +HME CHA C4A DOUBLE n 1.435 0.0200 1.435 0.0200 +HME C4A C3A SINGLE y 1.403 0.0200 1.403 0.0200 +HME C3A C2A DOUBLE y 1.361 0.0146 1.361 0.0146 +HME C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HME C2A C1A SINGLE y 1.390 0.0200 1.390 0.0200 +HME C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HME C1A C4D DOUBLE n 1.461 0.0100 1.461 0.0100 +HME C4D C3D SINGLE y 1.390 0.0200 1.390 0.0200 +HME C3D C2D DOUBLE y 1.361 0.0146 1.361 0.0146 +HME C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HME C2D C1D SINGLE y 1.403 0.0200 1.403 0.0200 +HME C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HME C1D CHD SINGLE n 1.435 0.0200 1.435 0.0200 +HME CHD CHC DOUBLE n 1.371 0.0200 1.371 0.0200 +HME CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +HME CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 +HME CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HME CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HME CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +HME CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +HME CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HME CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HME CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 +HME CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 +HME CHB HHB SINGLE n 1.085 0.0150 0.937 0.0110 +HME CHA HHA SINGLE n 1.085 0.0150 0.937 0.0110 +HME CHD HHD SINGLE n 1.085 0.0150 0.937 0.0110 +HME CHC HHC SINGLE n 1.085 0.0150 0.937 0.0110 +HME CAC HAC1 SINGLE n 1.092 0.0100 0.985 0.0107 +HME CAC HAC2 SINGLE n 1.092 0.0100 0.985 0.0107 +HME CBC HBC1 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CBC HBC2 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CBC HBC3 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0107 +HME CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0107 +HME CBB HBB1 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CBB HBB2 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CBB HBB3 SINGLE n 1.092 0.0100 0.975 0.0134 +HME CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HME CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HME CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HME CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HME CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HME CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HME CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HME CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HME CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HME CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 loop_ _chem_comp_angle.comp_id @@ -290,162 +373,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HME O2D CGD O1D 123.000 3.000 -HME O2D CGD CBD 118.500 3.000 -HME O1D CGD CBD 118.500 3.000 -HME CGD CBD HBD1 109.470 3.000 -HME CGD CBD HBD2 109.470 3.000 -HME CGD CBD CAD 109.470 3.000 -HME HBD1 CBD HBD2 107.900 3.000 -HME HBD1 CBD CAD 109.470 3.000 -HME HBD2 CBD CAD 109.470 3.000 -HME CBD CAD HAD1 109.470 3.000 -HME CBD CAD HAD2 109.470 3.000 -HME CBD CAD C3D 109.470 3.000 -HME HAD1 CAD HAD2 107.900 3.000 -HME HAD1 CAD C3D 109.470 3.000 -HME HAD2 CAD C3D 109.470 3.000 -HME CAD C3D C2D 126.000 3.000 -HME CAD C3D C4D 126.000 3.000 -HME C2D C3D C4D 108.000 3.000 -HME C3D C2D CMD 126.000 3.000 -HME C3D C2D C1D 108.000 3.000 -HME CMD C2D C1D 126.000 3.000 -HME C2D CMD HMD3 109.470 3.000 -HME C2D CMD HMD2 109.470 3.000 -HME C2D CMD HMD1 109.470 3.000 -HME HMD3 CMD HMD2 109.470 3.000 -HME HMD3 CMD HMD1 109.470 3.000 -HME HMD2 CMD HMD1 109.470 3.000 -HME C2D C1D CHD 117.000 3.000 -HME C2D C1D ND 108.000 3.000 -HME CHD C1D ND 108.000 3.000 -HME C1D CHD HHD 120.000 3.000 -HME C1D CHD CHC 120.000 3.000 -HME HHD CHD CHC 120.000 3.000 -HME CHD CHC HHC 120.000 3.000 -HME CHD CHC C4C 120.000 3.000 -HME HHC CHC C4C 120.000 3.000 -HME CHC C4C NC 108.000 3.000 -HME CHC C4C C3C 117.000 3.000 -HME NC C4C C3C 108.000 3.000 -HME C1D ND FE 126.000 3.000 -HME C1D ND C4D 108.000 3.000 -HME FE ND C4D 126.000 3.000 -HME ND FE NC 90.000 3.000 -HME ND FE NB 180.000 3.000 -HME ND FE NA 90.000 3.000 -HME NC FE NB 90.000 3.000 -HME NC FE NA 180.000 3.000 -HME NB FE NA 90.000 3.000 -HME C3D C4D C1A 108.000 3.000 -HME C3D C4D ND 108.000 3.000 -HME C1A C4D ND 108.000 3.000 -HME C4D C1A NA 108.000 3.000 -HME C4D C1A C2A 108.000 3.000 -HME NA C1A C2A 108.000 3.000 -HME C1A NA FE 126.000 3.000 -HME C1A NA C4A 108.000 3.000 -HME FE NA C4A 126.000 3.000 -HME C1A C2A CAA 126.000 3.000 -HME C1A C2A C3A 108.000 3.000 -HME CAA C2A C3A 126.000 3.000 -HME C2A CAA HAA1 109.470 3.000 -HME C2A CAA HAA2 109.470 3.000 -HME C2A CAA CBA 109.470 3.000 -HME HAA1 CAA HAA2 107.900 3.000 -HME HAA1 CAA CBA 109.470 3.000 -HME HAA2 CAA CBA 109.470 3.000 -HME CAA CBA HBA1 109.470 3.000 -HME CAA CBA HBA2 109.470 3.000 -HME CAA CBA CGA 109.470 3.000 -HME HBA1 CBA HBA2 107.900 3.000 -HME HBA1 CBA CGA 109.470 3.000 -HME HBA2 CBA CGA 109.470 3.000 -HME CBA CGA O2A 118.500 3.000 -HME CBA CGA O1A 118.500 3.000 -HME O2A CGA O1A 123.000 3.000 -HME C2A C3A CMA 126.000 3.000 -HME C2A C3A C4A 108.000 3.000 -HME CMA C3A C4A 126.000 3.000 -HME C3A CMA HMA3 109.470 3.000 -HME C3A CMA HMA2 109.470 3.000 -HME C3A CMA HMA1 109.470 3.000 -HME HMA3 CMA HMA2 109.470 3.000 -HME HMA3 CMA HMA1 109.470 3.000 -HME HMA2 CMA HMA1 109.470 3.000 -HME C3A C4A CHA 117.000 3.000 -HME C3A C4A NA 108.000 3.000 -HME CHA C4A NA 108.000 3.000 -HME C4A CHA HHA 120.000 3.000 -HME C4A CHA CHB 120.000 3.000 -HME HHA CHA CHB 120.000 3.000 -HME CHA CHB HHB 120.000 3.000 -HME CHA CHB C1B 120.000 3.000 -HME HHB CHB C1B 120.000 3.000 -HME CHB C1B NB 108.000 3.000 -HME CHB C1B C2B 117.000 3.000 -HME NB C1B C2B 108.000 3.000 -HME C1B NB FE 126.000 3.000 -HME C1B NB C4B 108.000 3.000 -HME FE NB C4B 126.000 3.000 -HME C1B C2B CAB 126.000 3.000 -HME C1B C2B C3B 108.000 3.000 -HME CAB C2B C3B 126.000 3.000 -HME C2B CAB HAB1 109.470 3.000 -HME C2B CAB HAB2 109.470 3.000 -HME C2B CAB CBB 109.470 3.000 -HME HAB1 CAB HAB2 107.900 3.000 -HME HAB1 CAB CBB 109.470 3.000 -HME HAB2 CAB CBB 109.470 3.000 -HME CAB CBB HBB3 109.470 3.000 -HME CAB CBB HBB2 109.470 3.000 -HME CAB CBB HBB1 109.470 3.000 -HME HBB3 CBB HBB2 109.470 3.000 -HME HBB3 CBB HBB1 109.470 3.000 -HME HBB2 CBB HBB1 109.470 3.000 -HME C2B C3B CMB 126.000 3.000 -HME C2B C3B C4B 108.000 3.000 -HME CMB C3B C4B 126.000 3.000 -HME C3B CMB HMB3 109.470 3.000 -HME C3B CMB HMB2 109.470 3.000 -HME C3B CMB HMB1 109.470 3.000 -HME HMB3 CMB HMB2 109.470 3.000 -HME HMB3 CMB HMB1 109.470 3.000 -HME HMB2 CMB HMB1 109.470 3.000 -HME C3B C4B C1C 108.000 3.000 -HME C3B C4B NB 108.000 3.000 -HME C1C C4B NB 108.000 3.000 -HME C4B C1C NC 108.000 3.000 -HME C4B C1C C2C 108.000 3.000 -HME NC C1C C2C 108.000 3.000 -HME C1C NC FE 126.000 3.000 -HME C1C NC C4C 108.000 3.000 -HME FE NC C4C 126.000 3.000 -HME C1C C2C CMC 126.000 3.000 -HME C1C C2C C3C 108.000 3.000 -HME CMC C2C C3C 126.000 3.000 -HME C2C CMC HMC3 109.470 3.000 -HME C2C CMC HMC2 109.470 3.000 -HME C2C CMC HMC1 109.470 3.000 -HME HMC3 CMC HMC2 109.470 3.000 -HME HMC3 CMC HMC1 109.470 3.000 -HME HMC2 CMC HMC1 109.470 3.000 -HME C2C C3C CAC 126.000 3.000 -HME C2C C3C C4C 108.000 3.000 -HME CAC C3C C4C 126.000 3.000 -HME C3C CAC HAC1 109.470 3.000 -HME C3C CAC HAC2 109.470 3.000 -HME C3C CAC CBC 109.470 3.000 -HME HAC1 CAC HAC2 107.900 3.000 -HME HAC1 CAC CBC 109.470 3.000 -HME HAC2 CAC CBC 109.470 3.000 -HME CAC CBC HBC3 109.470 3.000 -HME CAC CBC HBC2 109.470 3.000 -HME CAC CBC HBC1 109.470 3.000 -HME HBC3 CBC HBC2 109.470 3.000 -HME HBC3 CBC HBC1 109.470 3.000 -HME HBC2 CBC HBC1 109.470 3.000 +HME FE NC C4C 126.7500 5.0 +HME FE NC C1C 126.7500 5.0 +HME FE NB C4B 126.7500 5.0 +HME FE NB C1B 126.7500 5.0 +HME FE NA C4A 126.7500 5.0 +HME FE NA C1A 126.7500 5.0 +HME FE ND C4D 126.7500 5.0 +HME FE ND C1D 126.7500 5.0 +HME C4C NC C1C 106.500 1.50 +HME C4B NB C1B 106.500 1.50 +HME C4A NA C1A 106.500 1.50 +HME C4D ND C1D 106.500 1.50 +HME NC C4C C3C 109.259 1.50 +HME NC C4C CHC 122.393 3.00 +HME C3C C4C CHC 128.348 3.00 +HME C4C C3C C2C 107.569 3.00 +HME C4C C3C CAC 126.071 3.00 +HME C2C C3C CAC 126.360 2.33 +HME C3C C2C C1C 107.869 3.00 +HME C3C C2C CMC 124.873 1.50 +HME C1C C2C CMC 127.259 3.00 +HME NC C1C C2C 108.803 1.50 +HME NC C1C C4B 120.648 2.35 +HME C2C C1C C4B 130.549 2.05 +HME NB C4B C1C 120.648 2.35 +HME NB C4B C3B 108.803 1.50 +HME C1C C4B C3B 130.549 2.05 +HME C4B C3B C2B 107.869 3.00 +HME C4B C3B CMB 127.259 3.00 +HME C2B C3B CMB 124.873 1.50 +HME C3B C2B C1B 107.569 3.00 +HME C3B C2B CAB 126.360 2.33 +HME C1B C2B CAB 126.071 3.00 +HME NB C1B C2B 109.259 1.50 +HME NB C1B CHB 122.393 3.00 +HME C2B C1B CHB 128.348 3.00 +HME C1B CHB CHA 126.009 3.00 +HME C1B CHB HHB 118.321 3.00 +HME CHA CHB HHB 115.670 1.98 +HME CHB CHA C4A 126.009 3.00 +HME CHB CHA HHA 115.670 1.98 +HME C4A CHA HHA 118.321 3.00 +HME NA C4A CHA 122.393 3.00 +HME NA C4A C3A 109.259 1.50 +HME CHA C4A C3A 128.348 3.00 +HME C4A C3A C2A 107.569 3.00 +HME C4A C3A CMA 126.812 1.50 +HME C2A C3A CMA 125.618 1.50 +HME C3A C2A C1A 107.869 3.00 +HME C3A C2A CAA 126.743 3.00 +HME C1A C2A CAA 125.388 3.00 +HME NA C1A C2A 108.803 1.50 +HME NA C1A C4D 120.648 2.35 +HME C2A C1A C4D 130.549 2.05 +HME ND C4D C1A 120.648 2.35 +HME ND C4D C3D 108.803 1.50 +HME C1A C4D C3D 130.549 2.05 +HME C4D C3D C2D 107.869 3.00 +HME C4D C3D CAD 125.388 3.00 +HME C2D C3D CAD 126.743 3.00 +HME C3D C2D C1D 107.569 3.00 +HME C3D C2D CMD 125.618 1.50 +HME C1D C2D CMD 126.812 1.50 +HME ND C1D C2D 109.259 1.50 +HME ND C1D CHD 122.393 3.00 +HME C2D C1D CHD 128.348 3.00 +HME C1D CHD CHC 126.009 3.00 +HME C1D CHD HHD 118.321 3.00 +HME CHC CHD HHD 115.670 1.98 +HME C4C CHC CHD 126.009 3.00 +HME C4C CHC HHC 118.321 3.00 +HME CHD CHC HHC 115.670 1.98 +HME C3C CAC CBC 112.705 1.50 +HME C3C CAC HAC1 109.068 1.50 +HME C3C CAC HAC2 109.068 1.50 +HME CBC CAC HAC1 108.996 1.50 +HME CBC CAC HAC2 108.996 1.50 +HME HAC1 CAC HAC2 107.849 1.50 +HME CAC CBC HBC1 109.532 1.50 +HME CAC CBC HBC2 109.532 1.50 +HME CAC CBC HBC3 109.532 1.50 +HME HBC1 CBC HBC2 109.323 2.47 +HME HBC1 CBC HBC3 109.323 2.47 +HME HBC2 CBC HBC3 109.323 2.47 +HME C2C CMC HMC1 109.544 1.50 +HME C2C CMC HMC2 109.544 1.50 +HME C2C CMC HMC3 109.544 1.50 +HME HMC1 CMC HMC2 109.322 1.87 +HME HMC1 CMC HMC3 109.322 1.87 +HME HMC2 CMC HMC3 109.322 1.87 +HME C3B CMB HMB1 109.544 1.50 +HME C3B CMB HMB2 109.544 1.50 +HME C3B CMB HMB3 109.544 1.50 +HME HMB1 CMB HMB2 109.322 1.87 +HME HMB1 CMB HMB3 109.322 1.87 +HME HMB2 CMB HMB3 109.322 1.87 +HME C2B CAB CBB 112.705 1.50 +HME C2B CAB HAB1 109.068 1.50 +HME C2B CAB HAB2 109.068 1.50 +HME CBB CAB HAB1 108.996 1.50 +HME CBB CAB HAB2 108.996 1.50 +HME HAB1 CAB HAB2 107.849 1.50 +HME CAB CBB HBB1 109.532 1.50 +HME CAB CBB HBB2 109.532 1.50 +HME CAB CBB HBB3 109.532 1.50 +HME HBB1 CBB HBB2 109.323 2.47 +HME HBB1 CBB HBB3 109.323 2.47 +HME HBB2 CBB HBB3 109.323 2.47 +HME C3A CMA HMA1 109.572 1.50 +HME C3A CMA HMA2 109.572 1.50 +HME C3A CMA HMA3 109.572 1.50 +HME HMA1 CMA HMA2 109.322 1.87 +HME HMA1 CMA HMA3 109.322 1.87 +HME HMA2 CMA HMA3 109.322 1.87 +HME C2A CAA CBA 114.394 2.00 +HME C2A CAA HAA1 109.035 1.50 +HME C2A CAA HAA2 109.035 1.50 +HME CBA CAA HAA1 108.631 1.50 +HME CBA CAA HAA2 108.631 1.50 +HME HAA1 CAA HAA2 107.419 2.31 +HME CAA CBA CGA 114.716 3.00 +HME CAA CBA HBA1 108.790 1.50 +HME CAA CBA HBA2 108.790 1.50 +HME CGA CBA HBA1 108.586 1.50 +HME CGA CBA HBA2 108.586 1.50 +HME HBA1 CBA HBA2 107.505 1.50 +HME CBA CGA O1A 117.968 3.00 +HME CBA CGA O2A 117.968 3.00 +HME O1A CGA O2A 124.063 1.82 +HME C3D CAD CBD 114.394 2.00 +HME C3D CAD HAD1 109.035 1.50 +HME C3D CAD HAD2 109.035 1.50 +HME CBD CAD HAD1 108.631 1.50 +HME CBD CAD HAD2 108.631 1.50 +HME HAD1 CAD HAD2 107.419 2.31 +HME CAD CBD CGD 114.716 3.00 +HME CAD CBD HBD1 108.790 1.50 +HME CAD CBD HBD2 108.790 1.50 +HME CGD CBD HBD1 108.586 1.50 +HME CGD CBD HBD2 108.586 1.50 +HME HBD1 CBD HBD2 107.505 1.50 +HME CBD CGD O1D 117.968 3.00 +HME CBD CGD O2D 117.968 3.00 +HME O1D CGD O2D 124.063 1.82 +HME C2D CMD HMD1 109.572 1.50 +HME C2D CMD HMD2 109.572 1.50 +HME C2D CMD HMD3 109.572 1.50 +HME HMD1 CMD HMD2 109.322 1.87 +HME HMD1 CMD HMD3 109.322 1.87 +HME HMD2 CMD HMD3 109.322 1.87 +HME NC FE ND 90.105 6.079 +HME NC FE NB 90.105 6.079 +HME NC FE NA 180.0 9.374 +HME ND FE NB 173.744 7.034 +HME ND FE NA 90.105 6.079 +HME NB FE NA 90.105 6.079 loop_ _chem_comp_tor.comp_id @@ -457,124 +540,148 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HME var_1 O2D CGD CBD CAD -0.166 20.000 3 -HME var_2 CGD CBD CAD C3D -152.223 20.000 3 -HME var_3 CBD CAD C3D C4D 76.147 20.000 2 -HME CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HME var_4 C3D C2D CMD HMD1 24.324 20.000 1 -HME CONST_2 C3D C2D C1D ND 0.000 0.000 0 -HME var_5 C2D C1D CHD CHC 179.527 20.000 1 -HME CONST_3 C1D CHD CHC C4C -0.768 0.000 0 -HME var_6 CHD CHC C4C NC 0.154 20.000 1 -HME CONST_4 CHC C4C C3C C2C 180.000 0.000 0 -HME CONST_5 C2D C1D ND FE 180.000 0.000 0 -HME CONST_6 C1D ND C4D C3D 0.000 0.000 0 -HME var_7 C4D ND FE NA 0.000 20.000 1 -HME var_8 C1C NC FE NB 0.000 20.000 1 -HME var_9 C4B NB FE NC 0.000 20.000 1 -HME CONST_7 C1A NA FE ND 0.000 0.000 0 -HME CONST_8 CAD C3D C4D C1A 0.000 0.000 0 -HME CONST_9 C3D C4D C1A C2A 0.000 0.000 0 -HME CONST_10 C4D C1A NA FE 0.000 0.000 0 -HME CONST_11 C1A NA C4A C3A 0.000 0.000 0 -HME CONST_12 C4D C1A C2A C3A 180.000 0.000 0 -HME var_10 C1A C2A CAA CBA 69.762 20.000 2 -HME var_11 C2A CAA CBA CGA -179.157 20.000 3 -HME var_12 CAA CBA CGA O1A -55.963 20.000 3 -HME CONST_13 C1A C2A C3A C4A 0.000 0.000 0 -HME var_13 C2A C3A CMA HMA1 2.176 20.000 1 -HME CONST_14 C2A C3A C4A CHA 180.000 0.000 0 -HME var_14 C3A C4A CHA CHB 179.976 20.000 1 -HME var_15 C4A CHA CHB C1B -0.884 20.000 1 -HME CONST_15 CHA CHB C1B C2B -179.933 0.000 0 -HME CONST_16 CHB C1B NB FE 0.000 0.000 0 -HME CONST_17 C1B NB C4B C3B 0.000 0.000 0 -HME CONST_18 CHB C1B C2B C3B 180.000 0.000 0 -HME var_16 C1B C2B CAB CBB 84.993 20.000 2 -HME var_17 C2B CAB CBB HBB1 -77.397 20.000 3 -HME CONST_19 C1B C2B C3B C4B 0.000 0.000 0 -HME var_18 C2B C3B CMB HMB1 -109.933 20.000 1 -HME CONST_20 C2B C3B C4B C1C 180.000 0.000 0 -HME CONST_21 C3B C4B C1C C2C 0.000 0.000 0 -HME CONST_22 C4B C1C NC FE 0.000 0.000 0 -HME CONST_23 C1C NC C4C CHC 180.000 0.000 0 -HME CONST_24 C4B C1C C2C C3C 180.000 0.000 0 -HME var_19 C1C C2C CMC HMC1 -107.912 20.000 1 -HME CONST_25 C1C C2C C3C CAC 180.000 0.000 0 -HME var_20 C2C C3C CAC CBC -99.429 20.000 2 -HME var_21 C3C CAC CBC HBC1 -122.666 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HME chir_01 FE NB ND NC cross2 +HME const_0 CHC C4C NC C1C 180.000 0.0 1 +HME const_1 C2C C1C NC C4C 0.000 0.0 1 +HME const_2 CHB C1B C2B CAB 0.000 0.0 1 +HME sp2_sp3_1 C3B C2B CAB CBB -90.000 20.0 6 +HME sp2_sp2_1 NB C1B CHB CHA 0.000 5.0 2 +HME sp2_sp2_2 C4A CHA CHB C1B 180.000 5.0 2 +HME sp2_sp2_3 NA C4A CHA CHB 0.000 5.0 2 +HME const_3 CMA C3A C4A CHA 0.000 0.0 1 +HME const_4 CAA C2A C3A CMA 0.000 0.0 1 +HME sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +HME const_5 NA C1A C2A CAA 180.000 0.0 1 +HME sp2_sp3_3 C3A C2A CAA CBA -90.000 20.0 6 +HME sp2_sp2_4 NA C1A C4D ND 180.000 5.0 2 +HME const_6 CAD C3D C4D ND 180.000 0.0 1 +HME const_7 CMD C2D C3D CAD 0.000 0.0 1 +HME sp2_sp3_4 C4D C3D CAD CBD -90.000 20.0 6 +HME const_8 CHB C1B NB C4B 180.000 0.0 1 +HME const_9 C1C C4B NB C1B 180.000 0.0 1 +HME const_10 CHD C1D C2D CMD 0.000 0.0 1 +HME sp2_sp3_5 C3D C2D CMD HMD1 150.000 20.0 6 +HME sp2_sp2_5 ND C1D CHD CHC 0.000 5.0 2 +HME sp2_sp2_6 C4C CHC CHD C1D 180.000 5.0 2 +HME sp3_sp3_1 C3C CAC CBC HBC1 180.000 10.0 3 +HME sp3_sp3_2 C2B CAB CBB HBB1 180.000 10.0 3 +HME const_11 CHA C4A NA C1A 180.000 0.0 1 +HME const_12 C2A C1A NA C4A 0.000 0.0 1 +HME sp3_sp3_3 C2A CAA CBA CGA 180.000 10.0 3 +HME sp2_sp3_6 O1A CGA CBA CAA 120.000 20.0 6 +HME sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +HME sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HME const_13 C1A C4D ND C1D 180.000 0.0 1 +HME const_14 CHD C1D ND C4D 180.000 0.0 1 +HME sp2_sp2_7 NC C4C CHC CHD 0.000 5.0 2 +HME const_15 CAC C3C C4C CHC 0.000 0.0 1 +HME sp2_sp3_8 C4C C3C CAC CBC -90.000 20.0 6 +HME const_16 CMC C2C C3C CAC 0.000 0.0 1 +HME sp2_sp3_9 C3C C2C CMC HMC1 150.000 20.0 6 +HME const_17 NC C1C C2C CMC 180.000 0.0 1 +HME sp2_sp2_8 NC C1C C4B NB 180.000 5.0 2 +HME const_18 CMB C3B C4B NB 180.000 0.0 1 +HME const_19 CAB C2B C3B CMB 0.000 0.0 1 +HME sp2_sp3_10 C4B C3B CMB HMB1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HME plan-1 NC 0.020 -HME plan-1 FE 0.020 -HME plan-1 C4C 0.020 -HME plan-1 C1C 0.020 -HME plan-1 C3C 0.020 -HME plan-1 C2C 0.020 -HME plan-1 CHC 0.020 -HME plan-1 CAC 0.020 -HME plan-1 CMC 0.020 -HME plan-1 C4B 0.020 -HME plan-1 NB 0.020 -HME plan-1 C1B 0.020 -HME plan-1 C3B 0.020 -HME plan-1 C2B 0.020 -HME plan-1 CMB 0.020 -HME plan-1 CAB 0.020 -HME plan-1 CHB 0.020 -HME plan-1 CHA 0.020 -HME plan-1 HHB 0.020 -HME plan-1 HHC 0.020 -HME plan-1 HHA 0.020 -HME plan-2 NA 0.020 -HME plan-2 FE 0.020 -HME plan-2 C4A 0.020 -HME plan-2 C1A 0.020 -HME plan-2 C3A 0.020 -HME plan-2 C2A 0.020 -HME plan-2 CHA 0.020 -HME plan-2 CMA 0.020 -HME plan-2 CAA 0.020 -HME plan-2 C4D 0.020 -HME plan-2 ND 0.020 -HME plan-2 C1D 0.020 -HME plan-2 C3D 0.020 -HME plan-2 C2D 0.020 -HME plan-2 CAD 0.020 -HME plan-2 CMD 0.020 -HME plan-2 CHD 0.020 -HME plan-2 HHA 0.020 -HME plan-2 HHD 0.020 -HME plan-3 CHA 0.020 -HME plan-3 CHB 0.020 -HME plan-3 C4A 0.020 -HME plan-3 HHA 0.020 -HME plan-3 HHB 0.020 -HME plan-4 CHD 0.020 -HME plan-4 C1D 0.020 -HME plan-4 CHC 0.020 -HME plan-4 HHD 0.020 -HME plan-4 C4C 0.020 -HME plan-4 HHC 0.020 -HME plan-5 CGA 0.020 -HME plan-5 CBA 0.020 -HME plan-5 O1A 0.020 -HME plan-5 O2A 0.020 -HME plan-6 CGD 0.020 -HME plan-6 CBD 0.020 -HME plan-6 O1D 0.020 -HME plan-6 O2D 0.020 +HME plan-1 C1C 0.020 +HME plan-1 C2C 0.020 +HME plan-1 C3C 0.020 +HME plan-1 C4B 0.020 +HME plan-1 C4C 0.020 +HME plan-1 CAC 0.020 +HME plan-1 CHC 0.020 +HME plan-1 CMC 0.020 +HME plan-1 NC 0.020 +HME plan-2 C1B 0.020 +HME plan-2 C1C 0.020 +HME plan-2 C2B 0.020 +HME plan-2 C3B 0.020 +HME plan-2 C4B 0.020 +HME plan-2 CAB 0.020 +HME plan-2 CHB 0.020 +HME plan-2 CMB 0.020 +HME plan-2 NB 0.020 +HME plan-3 C1A 0.020 +HME plan-3 C2A 0.020 +HME plan-3 C3A 0.020 +HME plan-3 C4A 0.020 +HME plan-3 C4D 0.020 +HME plan-3 CAA 0.020 +HME plan-3 CHA 0.020 +HME plan-3 CMA 0.020 +HME plan-3 NA 0.020 +HME plan-4 C1A 0.020 +HME plan-4 C1D 0.020 +HME plan-4 C2D 0.020 +HME plan-4 C3D 0.020 +HME plan-4 C4D 0.020 +HME plan-4 CAD 0.020 +HME plan-4 CHD 0.020 +HME plan-4 CMD 0.020 +HME plan-4 ND 0.020 +HME plan-5 C1B 0.020 +HME plan-5 CHA 0.020 +HME plan-5 CHB 0.020 +HME plan-5 HHB 0.020 +HME plan-6 C4A 0.020 +HME plan-6 CHA 0.020 +HME plan-6 CHB 0.020 +HME plan-6 HHA 0.020 +HME plan-7 C1D 0.020 +HME plan-7 CHC 0.020 +HME plan-7 CHD 0.020 +HME plan-7 HHD 0.020 +HME plan-8 C4C 0.020 +HME plan-8 CHC 0.020 +HME plan-8 CHD 0.020 +HME plan-8 HHC 0.020 +HME plan-9 CBA 0.020 +HME plan-9 CGA 0.020 +HME plan-9 O1A 0.020 +HME plan-9 O2A 0.020 +HME plan-10 CBD 0.020 +HME plan-10 CGD 0.020 +HME plan-10 O1D 0.020 +HME plan-10 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HME ring-1 NC YES +HME ring-1 C4C YES +HME ring-1 C3C YES +HME ring-1 C2C YES +HME ring-1 C1C YES +HME ring-2 NB YES +HME ring-2 C4B YES +HME ring-2 C3B YES +HME ring-2 C2B YES +HME ring-2 C1B YES +HME ring-3 NA YES +HME ring-3 C4A YES +HME ring-3 C3A YES +HME ring-3 C2A YES +HME ring-3 C1A YES +HME ring-4 ND YES +HME ring-4 C4D YES +HME ring-4 C3D YES +HME ring-4 C2D YES +HME ring-4 C1D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HME acedrg 300 'dictionary generator' +HME 'acedrg_database' 12 'data source' +HME rdkit 2019.09.1 'Chemoinformatics tool' +HME servalcat 0.4.88 'optimization tool' +HME metalCoord 0.1.47 'metal coordination analysis' diff --git a/j/J9H.cif b/j/J9H.cif index 5223a6042f..deffd328db 100644 --- a/j/J9H.cif +++ b/j/J9H.cif @@ -7,59 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J9H J9H 'pentacoordinate Pt(II) compound ' NON-POLYMER 41 21 . +J9H J9H "pentacoordinate Pt(II) compound" NON-POLYMER 38 20 . data_comp_J9H loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J9H N2 N NT2 0.000 ******** ******** ******** -J9H H17 H H 0.000 ******** ******** ******** -J9H H18 H H 0.000 -999.026 ******** ******** -J9H PT PT PT 0.000 ******** ******** ******** -J9H CP C CH3 0.000 ******** ******** ******** -J9H H16 H H 0.000 -999.635 ******** ******** -J9H H15 H H 0.000 ******** ******** ******** -J9H H14 H H 0.000 -999.002 ******** ******** -J9H C22 C C1 0.000 ******** ******** ******** -J9H H22 H H 0.000 NaN NaN NaN -J9H C21 C C1 0.000 ******** ******** ******** -J9H H21 H H 0.000 NaN NaN NaN -J9H N10 N NR6 1.000 ******** ******** ******** -J9H C9 C CR6 0.000 ******** ******** ******** -J9H C9A C CH3 0.000 ******** ******** ******** -J9H H3 H H 0.000 -999.635 ******** ******** -J9H H2 H H 0.000 ******** ******** ******** -J9H H1 H H 0.000 -999.002 ******** ******** -J9H N1 N NR6 0.000 ******** ******** ******** -J9H C1A C CR66 0.000 ******** ******** ******** -J9H C10 C CR66 0.000 ******** ******** ******** -J9H C2 C CR6 0.000 ******** ******** ******** -J9H C2A C CH3 0.000 ******** ******** ******** -J9H H10 H H 0.000 -999.635 ******** ******** -J9H H9 H H 0.000 ******** ******** ******** -J9H H8 H H 0.000 -999.002 ******** ******** -J9H C3 C CR16 0.000 ******** ******** ******** -J9H H11 H H 0.000 NaN NaN NaN -J9H C4 C CH2 0.000 ******** ******** ******** -J9H H12 H H 0.000 ******** ******** ******** -J9H H13 H H 0.000 ******** ******** ******** -J9H C4A C CR66 0.000 ******** ******** ******** -J9H C5 C CR16 0.000 ******** ******** ******** -J9H H6 H H 0.000 NaN NaN NaN -J9H C6 C CR16 0.000 ******** ******** ******** -J9H H7 H H 0.000 NaN NaN NaN -J9H C6A C CR66 0.000 ******** ******** ******** -J9H C7 C CR16 0.000 ******** ******** ******** -J9H H5 H H 0.000 NaN NaN NaN -J9H C8 C CR16 0.000 ******** ******** ******** -J9H H4 H H 0.000 NaN NaN NaN +J9H PT PT PT PT 7.00 41.055 11.977 54.938 +J9H C9A C9A C CH3 0 38.996 13.290 57.284 +J9H C9 C9 C CR6 0 40.266 12.887 57.975 +J9H C8 C8 C CR16 0 40.453 13.156 59.352 +J9H C7 C7 C CR16 0 41.605 12.787 59.971 +J9H N10 N10 N NRD6 0 41.196 12.276 57.245 +J9H C10 C10 C CR66 0 42.343 11.910 57.868 +J9H C6A C6A C CR66 0 42.606 12.138 59.229 +J9H C1A C1A C CR66 0 43.321 11.258 57.074 +J9H C4A C4A C CR66 0 44.523 10.853 57.645 +J9H C5 C5 C CR16 0 44.769 11.087 58.994 +J9H C6 C6 C CR16 0 43.853 11.707 59.775 +J9H N1 N1 N NRD6 -1 43.046 11.034 55.716 +J9H C2 C2 C CR6 0 43.929 10.417 54.919 +J9H C2A C2A C CH3 0 43.527 10.218 53.486 +J9H C3 C3 C CR16 0 45.158 9.986 55.385 +J9H C4 C4 C CH2 0 45.540 10.166 56.782 +J9H CP CP C CH3 -1 40.330 9.920 55.861 +J9H C21 C21 C C -2 39.842 13.714 53.783 +J9H C22 C22 C C -2 39.097 12.666 53.706 +J9H N2 N2 N N -1 40.920 12.244 52.630 +J9H H1 H1 H H 0 38.275 13.365 57.929 +J9H H2 H2 H H 0 38.756 12.622 56.625 +J9H H3 H3 H H 0 39.120 14.144 56.843 +J9H H4 H4 H H 0 39.772 13.592 59.838 +J9H H5 H5 H H 0 41.732 12.965 60.893 +J9H H6 H6 H H 0 45.593 10.806 59.372 +J9H H7 H7 H H 0 44.036 11.854 60.675 +J9H H8 H8 H H 0 42.582 10.003 53.440 +J9H H9 H9 H H 0 44.039 9.490 53.096 +J9H H10 H10 H H 0 43.696 11.034 52.987 +J9H H11 H11 H H 0 45.776 9.567 54.812 +J9H H12 H12 H H 0 46.393 10.667 56.835 +J9H H13 H13 H H 0 45.760 9.289 57.186 +J9H H14 H14 H H 0 39.397 9.836 55.735 +J9H H15 H15 H H 0 40.525 9.885 56.785 +J9H H16 H16 H H 0 40.770 9.208 55.422 +J9H H17 H17 H H 0 40.842 11.440 52.246 +J9H H18 H18 H H 0 41.678 12.612 52.333 loop_ _chem_comp_tree.comp_id @@ -67,105 +66,149 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -J9H N2 n/a PT START -J9H H17 N2 . . -J9H H18 N2 . . -J9H PT N2 N1 . -J9H CP PT H14 . -J9H H16 CP . . -J9H H15 CP . . -J9H H14 CP . . -J9H C22 PT C21 . -J9H H22 C22 . . +J9H N2 n/a PT START +J9H H17 N2 . . +J9H H18 N2 . . +J9H PT N2 N1 . +J9H CP PT H14 . +J9H H16 CP . . +J9H H15 CP . . +J9H H14 CP . . +J9H C22 PT C21 . +J9H H22 C22 . . J9H C21 C22 H21 . -J9H H21 C21 . . -J9H N10 PT C9 . -J9H C9 N10 C9A . -J9H C9A C9 H1 . -J9H H3 C9A . . -J9H H2 C9A . . -J9H H1 C9A . . -J9H N1 PT C2 . -J9H C1A N1 C10 . -J9H C10 C1A . . -J9H C2 N1 C3 . -J9H C2A C2 H8 . -J9H H10 C2A . . -J9H H9 C2A . . -J9H H8 C2A . . -J9H C3 C2 C4 . -J9H H11 C3 . . -J9H C4 C3 C4A . -J9H H12 C4 . . -J9H H13 C4 . . -J9H C4A C4 C5 . -J9H C5 C4A C6 . -J9H H6 C5 . . -J9H C6 C5 C6A . -J9H H7 C6 . . -J9H C6A C6 C7 . -J9H C7 C6A C8 . -J9H H5 C7 . . -J9H C8 C7 H4 . -J9H H4 C8 . END -J9H C9 C8 . ADD -J9H N10 C10 . ADD -J9H C10 C6A . ADD -J9H C1A C4A . ADD -J9H PT C21 . ADD +J9H H21 C21 . . +J9H N10 PT C9 . +J9H C9 N10 C9A . +J9H C9A C9 H1 . +J9H H3 C9A . . +J9H H2 C9A . . +J9H H1 C9A . . +J9H N1 PT C2 . +J9H C1A N1 C10 . +J9H C10 C1A . . +J9H C2 N1 C3 . +J9H C2A C2 H8 . +J9H H10 C2A . . +J9H H9 C2A . . +J9H H8 C2A . . +J9H C3 C2 C4 . +J9H H11 C3 . . +J9H C4 C3 C4A . +J9H H12 C4 . . +J9H H13 C4 . . +J9H C4A C4 C5 . +J9H C5 C4A C6 . +J9H H6 C5 . . +J9H C6 C5 C6A . +J9H H7 C6 . . +J9H C6A C6 C7 . +J9H C7 C6A C8 . +J9H H5 C7 . . +J9H C8 C7 H4 . +J9H H4 C8 . END +J9H C9 C8 . ADD +J9H N10 C10 . ADD +J9H C10 C6A . ADD +J9H C1A C4A . ADD +J9H PT C21 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J9H C9A C(C[6a]C[6a]N[6a])(H)3 +J9H C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +J9H C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +J9H C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +J9H N10 N[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +J9H C10 C[6a,6a](C[6,6a]C[6,6a]N[6])(C[6a,6a]C[6a]2)(N[6a]C[6a]){2|C<4>,2|H<1>,3|C<3>} +J9H C6A C[6a,6a](C[6a,6a]C[6,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +J9H C1A C[6,6a](C[6a,6a]C[6a,6a]N[6a])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,3|H<1>,4|C<3>} +J9H C4A C[6,6a](C[6,6a]C[6a,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]HH){1|N<2>,2|C<3>,2|H<1>} +J9H C5 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(H){1|N<2>,2|H<1>,3|C<3>} +J9H C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +J9H N1 N[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]C){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +J9H C2 C[6](N[6]C[6,6a])(C[6]C[6]H)(CH3){2|C<3>,2|H<1>} +J9H C2A C(C[6]C[6]N[6])(H)3 +J9H C3 C[6](C[6]C[6,6a]HH)(C[6]N[6]C)(H){2|C<3>} +J9H C4 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H)2{1|C<4>,1|H<1>,1|N<2>,2|C<3>} +J9H CP C(H)3 +J9H C21 C(C) +J9H C22 C(C) +J9H N2 N(H)2 +J9H H1 H(CC[6a]HH) +J9H H2 H(CC[6a]HH) +J9H H3 H(CC[6a]HH) +J9H H4 H(C[6a]C[6a]2) +J9H H5 H(C[6a]C[6a,6a]C[6a]) +J9H H6 H(C[6a]C[6,6a]C[6a]) +J9H H7 H(C[6a]C[6a,6a]C[6a]) +J9H H8 H(CC[6]HH) +J9H H9 H(CC[6]HH) +J9H H10 H(CC[6]HH) +J9H H11 H(C[6]C[6]2) +J9H H12 H(C[6]C[6,6a]C[6]H) +J9H H13 H(C[6]C[6,6a]C[6]H) +J9H H14 H(CHH) +J9H H15 H(CHH) +J9H H16 H(CHH) +J9H H17 H(NH) +J9H H18 H(NH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J9H C4 C3 single 1.457 0.020 -J9H C4A C4 single 1.457 0.020 -J9H C3 C2 double 1.390 0.020 -J9H C5 C4A double 1.390 0.020 -J9H C6 C5 single 1.390 0.020 -J9H C1A C4A single 1.490 0.020 -J9H C2A C2 single 1.506 0.020 -J9H C2 N1 single 1.410 0.020 -J9H C6A C6 double 1.390 0.020 -J9H C1A N1 single 1.410 0.020 -J9H C10 C1A double 1.490 0.020 -J9H C21 C22 double 1.330 0.020 -J9H N1 PT single 2.025 0.020 -J9H C10 C6A single 1.490 0.020 -J9H C7 C6A single 1.390 0.020 -J9H N10 C10 single 1.410 0.020 -J9H N10 PT single 2.025 0.020 -J9H C8 C7 double 1.390 0.020 -J9H C9 N10 double 1.337 0.020 -J9H C9 C8 single 1.390 0.020 -J9H C9A C9 single 1.506 0.020 -J9H C22 PT single 1.990 0.020 -J9H H1 C9A single 1.059 0.020 -J9H H2 C9A single 1.059 0.020 -J9H H3 C9A single 1.059 0.020 -J9H H4 C8 single 1.083 0.020 -J9H H5 C7 single 1.083 0.020 -J9H H6 C5 single 1.083 0.020 -J9H H7 C6 single 1.083 0.020 -J9H H8 C2A single 1.059 0.020 -J9H H9 C2A single 1.059 0.020 -J9H H10 C2A single 1.059 0.020 -J9H H11 C3 single 1.083 0.020 -J9H H12 C4 single 1.092 0.020 -J9H H13 C4 single 1.092 0.020 -J9H H14 CP single 1.059 0.020 -J9H H15 CP single 1.059 0.020 -J9H H16 CP single 1.059 0.020 -J9H PT C21 single 1.990 0.020 -J9H CP PT single 2.087 0.020 -J9H PT N2 single 2.035 0.020 -J9H H17 N2 single 1.033 0.020 -J9H H18 N2 single 1.033 0.020 -J9H H21 C21 single 1.077 0.020 -J9H H22 C22 single 1.077 0.020 +J9H N1 PT SING n 2.310 0.04 2.310 0.04 +J9H PT N10 SING n 2.310 0.04 2.310 0.04 +J9H PT C22 SING n 2.360 0.04 2.360 0.04 +J9H C21 PT SING n 2.360 0.04 2.360 0.04 +J9H CP PT SING n 2.360 0.04 2.360 0.04 +J9H PT N2 SING n 2.310 0.04 2.310 0.04 +J9H C3 C4 SINGLE n 1.454 0.0200 1.454 0.0200 +J9H C4A C4 SINGLE n 1.499 0.0120 1.499 0.0120 +J9H C2 C3 DOUBLE n 1.365 0.0200 1.365 0.0200 +J9H C4A C5 DOUBLE y 1.389 0.0100 1.389 0.0100 +J9H C5 C6 SINGLE y 1.355 0.0129 1.355 0.0129 +J9H C1A C4A SINGLE y 1.384 0.0139 1.384 0.0139 +J9H C2 C2A SINGLE n 1.497 0.0144 1.497 0.0144 +J9H N1 C2 SINGLE n 1.313 0.0200 1.313 0.0200 +J9H C6A C6 DOUBLE y 1.430 0.0112 1.430 0.0112 +J9H C1A N1 SINGLE n 1.384 0.0200 1.384 0.0200 +J9H C10 C1A DOUBLE y 1.416 0.0178 1.416 0.0178 +J9H C21 C22 DOUBLE n 1.330 0.0200 1.330 0.0200 +J9H C10 C6A SINGLE y 1.408 0.0100 1.408 0.0100 +J9H C7 C6A SINGLE y 1.407 0.0140 1.407 0.0140 +J9H N10 C10 SINGLE y 1.355 0.0100 1.355 0.0100 +J9H C8 C7 DOUBLE y 1.360 0.0100 1.360 0.0100 +J9H C9 N10 DOUBLE y 1.328 0.0100 1.328 0.0100 +J9H C9 C8 SINGLE y 1.413 0.0132 1.413 0.0132 +J9H C9A C9 SINGLE n 1.500 0.0135 1.500 0.0135 +J9H C9A H1 SINGLE n 1.092 0.0100 0.969 0.0191 +J9H C9A H2 SINGLE n 1.092 0.0100 0.969 0.0191 +J9H C9A H3 SINGLE n 1.092 0.0100 0.969 0.0191 +J9H C8 H4 SINGLE n 1.085 0.0150 0.943 0.0169 +J9H C7 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +J9H C5 H6 SINGLE n 1.085 0.0150 0.949 0.0200 +J9H C6 H7 SINGLE n 1.085 0.0150 0.930 0.0100 +J9H C2A H8 SINGLE n 1.092 0.0100 0.971 0.0157 +J9H C2A H9 SINGLE n 1.092 0.0100 0.971 0.0157 +J9H C2A H10 SINGLE n 1.092 0.0100 0.971 0.0157 +J9H C3 H11 SINGLE n 1.085 0.0150 0.941 0.0102 +J9H C4 H12 SINGLE n 1.092 0.0100 0.991 0.0200 +J9H C4 H13 SINGLE n 1.092 0.0100 0.991 0.0200 +J9H CP H14 SINGLE n 1.092 0.0100 0.945 0.0129 +J9H CP H15 SINGLE n 1.092 0.0100 0.945 0.0129 +J9H CP H16 SINGLE n 1.092 0.0100 0.945 0.0129 +J9H N2 H17 SINGLE n 1.013 0.0120 0.892 0.0200 +J9H N2 H18 SINGLE n 1.013 0.0120 0.892 0.0200 loop_ _chem_comp_angle.comp_id @@ -174,93 +217,74 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J9H H17 N2 H18 109.500 3.000 -J9H H17 N2 PT 109.500 3.000 -J9H H18 N2 PT 109.500 3.000 -J9H N2 PT N10 90.000 3.000 -J9H N2 PT CP 90.000 3.000 -J9H N2 PT C22 90.000 3.000 -J9H N2 PT N1 90.000 3.000 -J9H N2 PT C21 90.000 3.000 -J9H N10 PT CP 90.000 3.000 -J9H N10 PT C22 90.000 3.000 -J9H CP PT C22 90.000 3.000 -J9H N10 PT N1 90.000 3.000 -J9H CP PT N1 90.000 3.000 -J9H C22 PT N1 90.000 3.000 -J9H N10 PT C21 90.000 3.000 -J9H CP PT C21 90.000 3.000 -J9H C22 PT C21 39.044 3.000 -J9H N1 PT C21 90.000 3.000 -J9H PT N10 C9 120.000 3.000 -J9H PT N10 C10 120.000 3.000 -J9H C9 N10 C10 120.000 3.000 -J9H N10 C9 C9A 120.000 3.000 -J9H N10 C9 C8 120.000 3.000 -J9H C9A C9 C8 120.000 3.000 -J9H C9 C9A H3 109.470 3.000 -J9H C9 C9A H2 109.470 3.000 -J9H C9 C9A H1 109.470 3.000 -J9H H3 C9A H2 109.470 3.000 -J9H H3 C9A H1 109.470 3.000 -J9H H2 C9A H1 109.470 3.000 -J9H PT CP H16 109.500 3.000 -J9H PT CP H15 109.500 3.000 -J9H PT CP H14 109.500 3.000 -J9H H16 CP H15 109.470 3.000 -J9H H16 CP H14 109.470 3.000 -J9H H15 CP H14 109.470 3.000 -J9H PT C22 H22 120.000 3.000 -J9H PT C22 C21 70.478 3.000 -J9H H22 C22 C21 120.000 3.000 -J9H C22 C21 H21 120.000 3.000 -J9H C22 C21 PT 70.478 3.000 -J9H H21 C21 PT 120.000 3.000 -J9H PT N1 C1A 120.000 3.000 -J9H PT N1 C2 120.000 3.000 -J9H C1A N1 C2 120.000 3.000 -J9H N1 C1A C10 120.000 3.000 -J9H N1 C1A C4A 120.000 3.000 -J9H C10 C1A C4A 120.000 3.000 -J9H C1A C10 N10 120.000 3.000 -J9H C1A C10 C6A 120.000 3.000 -J9H N10 C10 C6A 120.000 3.000 -J9H N1 C2 C2A 120.000 3.000 -J9H N1 C2 C3 120.000 3.000 -J9H C2A C2 C3 120.000 3.000 -J9H C2 C2A H10 109.470 3.000 -J9H C2 C2A H9 109.470 3.000 -J9H C2 C2A H8 109.470 3.000 -J9H H10 C2A H9 109.470 3.000 -J9H H10 C2A H8 109.470 3.000 -J9H H9 C2A H8 109.470 3.000 -J9H C2 C3 H11 120.000 3.000 -J9H C2 C3 C4 120.000 3.000 -J9H H11 C3 C4 120.000 3.000 -J9H C3 C4 H12 109.470 3.000 -J9H C3 C4 H13 109.470 3.000 -J9H C3 C4 C4A 109.500 3.000 -J9H H12 C4 H13 107.900 3.000 -J9H H12 C4 C4A 109.470 3.000 -J9H H13 C4 C4A 109.470 3.000 -J9H C4 C4A C5 120.000 3.000 -J9H C4 C4A C1A 120.000 3.000 -J9H C5 C4A C1A 120.000 3.000 -J9H C4A C5 H6 120.000 3.000 -J9H C4A C5 C6 120.000 3.000 -J9H H6 C5 C6 120.000 3.000 -J9H C5 C6 H7 120.000 3.000 -J9H C5 C6 C6A 120.000 3.000 -J9H H7 C6 C6A 120.000 3.000 -J9H C6 C6A C7 120.000 3.000 -J9H C6 C6A C10 120.000 3.000 -J9H C7 C6A C10 120.000 3.000 -J9H C6A C7 H5 120.000 3.000 -J9H C6A C7 C8 120.000 3.000 -J9H H5 C7 C8 120.000 3.000 -J9H C7 C8 H4 120.000 3.000 -J9H C7 C8 C9 120.000 3.000 -J9H H4 C8 C9 120.000 3.000 +J9H PT N1 C2 121.0660 5.0 +J9H PT N1 C1A 121.0660 5.0 +J9H PT N10 C10 121.0285 5.0 +J9H PT N10 C9 121.0285 5.0 +J9H PT C22 C21 180.00 5.0 +J9H PT C21 C22 180.00 5.0 +J9H PT CP H14 109.47 5.0 +J9H PT CP H15 109.47 5.0 +J9H PT CP H16 109.47 5.0 +J9H PT N2 H17 109.47 5.0 +J9H PT N2 H18 109.47 5.0 +J9H C9 C9A H1 109.746 1.51 +J9H C9 C9A H2 109.746 1.51 +J9H C9 C9A H3 109.746 1.51 +J9H H1 C9A H2 109.327 3.00 +J9H H1 C9A H3 109.327 3.00 +J9H H2 C9A H3 109.327 3.00 +J9H N10 C9 C8 121.806 1.50 +J9H N10 C9 C9A 117.359 1.50 +J9H C8 C9 C9A 120.834 1.50 +J9H C7 C8 C9 119.902 1.50 +J9H C7 C8 H4 120.325 1.50 +J9H C9 C8 H4 119.773 1.50 +J9H C6A C7 C8 119.388 1.50 +J9H C6A C7 H5 120.288 1.50 +J9H C8 C7 H5 120.324 1.50 +J9H C10 N10 C9 117.943 1.50 +J9H C1A C10 C6A 119.667 1.50 +J9H C1A C10 N10 116.195 1.50 +J9H C6A C10 N10 124.138 1.50 +J9H C6 C6A C10 119.624 1.50 +J9H C6 C6A C7 123.553 1.50 +J9H C10 C6A C7 116.823 1.50 +J9H C4A C1A N1 121.621 1.50 +J9H C4A C1A C10 119.737 2.99 +J9H N1 C1A C10 118.642 1.68 +J9H C4 C4A C5 121.018 2.00 +J9H C4 C4A C1A 120.039 3.00 +J9H C5 C4A C1A 118.943 1.50 +J9H C4A C5 C6 120.914 1.50 +J9H C4A C5 H6 119.453 1.50 +J9H C6 C5 H6 119.634 1.50 +J9H C5 C6 C6A 121.116 1.50 +J9H C5 C6 H7 119.542 1.50 +J9H C6A C6 H7 119.342 1.50 +J9H C2 N1 C1A 117.868 2.85 +J9H C3 C2 C2A 121.173 3.00 +J9H C3 C2 N1 121.925 3.00 +J9H C2A C2 N1 116.902 3.00 +J9H C2 C2A H8 109.466 1.62 +J9H C2 C2A H9 109.466 1.62 +J9H C2 C2A H10 109.466 1.62 +J9H H8 C2A H9 109.328 2.26 +J9H H8 C2A H10 109.328 2.26 +J9H H9 C2A H10 109.328 2.26 +J9H C4 C3 C2 121.810 3.00 +J9H C4 C3 H11 117.621 3.00 +J9H C2 C3 H11 120.569 1.50 +J9H C3 C4 C4A 114.971 3.00 +J9H C3 C4 H12 110.003 3.00 +J9H C3 C4 H13 110.003 3.00 +J9H C4A C4 H12 108.906 3.00 +J9H C4A C4 H13 108.906 3.00 +J9H H12 C4 H13 103.706 3.00 +J9H H14 CP H15 109.471 3.00 +J9H H14 CP H16 109.471 3.00 +J9H H15 CP H16 109.471 3.00 +J9H H17 N2 H18 108.363 3.00 loop_ _chem_comp_tor.comp_id @@ -272,60 +296,92 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J9H var_1 H18 N2 PT N1 0.000 20.000 3 -J9H var_2 N2 PT C21 C22 0.000 20.000 3 -J9H var_3 N2 PT N10 C9 0.000 20.000 3 -J9H CONST_1 PT N10 C10 C1A 180.000 0.000 0 -J9H CONST_2 PT N10 C9 C9A 0.000 0.000 0 -J9H CONST_3 N10 C9 C8 C7 0.000 0.000 0 -J9H var_4 N10 C9 C9A H1 0.000 20.000 3 -J9H var_5 N2 PT CP H14 0.000 20.000 3 -J9H var_6 N2 PT C22 C21 0.000 20.000 3 -J9H var_7 N2 PT N1 C2 0.000 20.000 3 -J9H CONST_4 PT N1 C1A C10 180.000 0.000 0 -J9H CONST_5 N1 C1A C4A C4 0.000 0.000 0 -J9H CONST_6 N1 C1A C10 N10 0.000 0.000 0 -J9H CONST_7 C1A C10 C6A C6 0.000 0.000 0 -J9H CONST_8 PT N1 C2 C3 0.000 0.000 0 -J9H var_8 N1 C2 C2A H8 0.000 20.000 3 -J9H CONST_9 N1 C2 C3 C4 0.000 0.000 0 -J9H CONST_10 C2 C3 C4 C4A 0.000 0.000 0 -J9H CONST_11 C3 C4 C4A C5 0.000 0.000 0 -J9H CONST_12 C4 C4A C5 C6 180.000 0.000 0 -J9H CONST_13 C4A C5 C6 C6A 0.000 0.000 0 -J9H CONST_14 C5 C6 C6A C7 180.000 0.000 0 -J9H CONST_15 C6 C6A C7 C8 180.000 0.000 0 -J9H CONST_16 C6A C7 C8 C9 0.000 0.000 0 +J9H sp2_sp3_1 N10 C9 C9A H1 150.000 20.0 6 +J9H sp2_sp2_1 C2A C2 N1 C1A 180.000 5.0 1 +J9H sp2_sp3_2 C3 C2 C2A H8 150.000 20.0 6 +J9H sp2_sp2_2 C2A C2 C3 C4 180.000 5.0 1 +J9H sp2_sp3_3 C2 C3 C4 C4A 0.000 20.0 6 +J9H const_0 C7 C8 C9 C9A 180.000 0.0 1 +J9H const_1 C9A C9 N10 C10 180.000 0.0 1 +J9H const_2 C6A C7 C8 C9 0.000 0.0 1 +J9H const_3 C6 C6A C7 C8 180.000 0.0 1 +J9H const_4 C1A C10 N10 C9 180.000 0.0 1 +J9H const_5 C1A C10 C6A C6 0.000 0.0 1 +J9H const_6 C6A C10 C1A C4A 0.000 0.0 1 +J9H const_7 C5 C6 C6A C10 0.000 0.0 1 +J9H sp2_sp2_3 C4A C1A N1 C2 0.000 5.0 1 +J9H const_8 N1 C1A C4A C4 0.000 0.0 1 +J9H sp2_sp3_4 C5 C4A C4 C3 180.000 20.0 6 +J9H const_9 C4 C4A C5 C6 180.000 0.0 1 +J9H const_10 C4A C5 C6 C6A 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -J9H plan-1 C9 0.020 -J9H plan-1 C9A 0.020 -J9H plan-1 C8 0.020 -J9H plan-1 N10 0.020 -J9H plan-1 C7 0.020 -J9H plan-1 H4 0.020 -J9H plan-1 C6A 0.020 -J9H plan-1 H5 0.020 J9H plan-1 C10 0.020 -J9H plan-1 PT 0.020 J9H plan-1 C1A 0.020 -J9H plan-1 C5 0.020 -J9H plan-1 C6 0.020 +J9H plan-1 C4 0.020 J9H plan-1 C4A 0.020 -J9H plan-1 N1 0.020 -J9H plan-1 C2 0.020 -J9H plan-1 C3 0.020 -J9H plan-1 C4 0.020 -J9H plan-1 H6 0.020 -J9H plan-1 H7 0.020 -J9H plan-1 C2A 0.020 -J9H plan-1 H11 0.020 -J9H plan-2 C21 0.020 -J9H plan-2 PT 0.020 -J9H plan-2 C22 0.020 -J9H plan-2 H21 0.020 -J9H plan-2 H22 0.020 +J9H plan-1 C5 0.020 +J9H plan-1 C6 0.020 +J9H plan-1 C6A 0.020 +J9H plan-1 C7 0.020 +J9H plan-1 H6 0.020 +J9H plan-1 H7 0.020 +J9H plan-1 N1 0.020 +J9H plan-1 N10 0.020 +J9H plan-2 C10 0.020 +J9H plan-2 C1A 0.020 +J9H plan-2 C6 0.020 +J9H plan-2 C6A 0.020 +J9H plan-2 C7 0.020 +J9H plan-2 C8 0.020 +J9H plan-2 C9 0.020 +J9H plan-2 C9A 0.020 +J9H plan-2 H4 0.020 +J9H plan-2 H5 0.020 +J9H plan-2 N10 0.020 +J9H plan-3 C2 0.020 +J9H plan-3 C2A 0.020 +J9H plan-3 C3 0.020 +J9H plan-3 N1 0.020 +J9H plan-4 C2 0.020 +J9H plan-4 C3 0.020 +J9H plan-4 C4 0.020 +J9H plan-4 H11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J9H ring-1 C10 YES +J9H ring-1 C6A YES +J9H ring-1 C1A YES +J9H ring-1 C4A YES +J9H ring-1 C5 YES +J9H ring-1 C6 YES +J9H ring-2 C1A NO +J9H ring-2 C4A NO +J9H ring-2 N1 NO +J9H ring-2 C2 NO +J9H ring-2 C3 NO +J9H ring-2 C4 NO +J9H ring-3 C9 YES +J9H ring-3 C8 YES +J9H ring-3 C7 YES +J9H ring-3 N10 YES +J9H ring-3 C10 YES +J9H ring-3 C6A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J9H acedrg 300 "dictionary generator" +J9H acedrg_database 12 "data source" +J9H rdkit 2019.09.1 "Chemoinformatics tool" +J9H servalcat 0.4.88 'optimization tool' diff --git a/k/K3G.cif b/k/K3G.cif index 25f7b0638b..49cad81832 100644 --- a/k/K3G.cif +++ b/k/K3G.cif @@ -7,83 +7,73 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3G K3G 'Phosphomolybdate keggin ' NON-POLYMER 65 53 . +K3G K3G "Phosphomolybdate keggin" NON-POLYMER 42 41 . data_comp_K3G loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3G O12 O OH1 0.000 13.852 20.521 3.972 -K3G HO12 H H 0.000 14.755 20.715 3.915 -K3G MO12 MO MO 0.000 13.486 18.950 4.436 -K3G O33 O O2 0.000 14.807 18.664 5.917 -K3G O34 O O2 0.000 12.291 19.370 5.990 -K3G O35 O O2 0.000 11.956 18.583 3.490 -K3G O36 O O2 0.000 14.623 17.913 3.451 -K3G MO11 MO MO 0.000 15.985 16.444 3.285 -K3G O26 O O2 0.000 16.566 14.693 3.353 -K3G O27 O O2 0.000 16.474 16.902 4.978 -K3G O32 O O2 0.000 14.707 15.846 1.857 -K3G O11 O OH1 0.000 17.119 17.212 2.315 -K3G HO11 H H 0.000 17.863 16.705 2.101 -K3G O39 O O 0.000 14.202 15.163 4.367 -K3G MO7 MO MO 0.000 13.234 14.760 2.159 -K3G O21 O O2 0.000 12.009 13.624 3.266 -K3G O22 O O2 0.000 14.501 13.281 2.570 -K3G O7 O OH1 0.000 12.780 14.303 0.611 -K3G HO7 H H 0.000 13.480 14.132 0.030 -K3G MO5 MO MO 0.000 15.527 13.168 4.113 -K3G O16 O O2 0.000 14.264 12.373 5.155 -K3G O17 O O2 0.000 16.305 13.832 5.799 -K3G O5 O OH1 0.000 16.546 11.887 3.752 -K3G HO5 H H 0.000 17.450 12.076 3.805 -K3G O40 O O 0.000 12.621 16.850 5.333 -K3G MO9 MO MO 0.000 11.337 18.134 6.967 -K3G O24 O O2 0.000 10.645 16.293 7.359 -K3G O29 O O2 0.000 12.665 17.709 8.146 -K3G O9 O OH1 0.000 10.281 19.100 7.829 -K3G HO9 H H 0.000 10.682 19.722 8.384 -K3G MO10 MO MO 0.000 10.751 16.984 3.801 -K3G O25 O O2 0.000 10.330 15.289 4.340 -K3G O30 O O2 0.000 10.209 17.876 5.325 -K3G O31 O O2 0.000 12.078 16.118 2.607 -K3G O10 O OH1 0.000 9.538 17.372 2.699 -K3G HO10 H H 0.000 9.834 17.663 1.871 -K3G P1 P P 0.000 13.444 15.583 5.626 -K3G O38 O O 0.000 14.444 15.871 6.742 -K3G MO8 MO MO 0.000 16.073 17.667 6.779 -K3G O23 O O2 0.000 16.997 15.982 7.388 -K3G O28 O O2 0.000 15.278 17.672 8.435 -K3G O8 O OH1 0.000 17.335 18.767 6.964 -K3G HO8 H H 0.000 18.186 18.406 6.903 -K3G MO6 MO MO 0.000 13.862 16.392 9.065 -K3G O18 O O2 0.000 15.206 15.119 9.121 -K3G O19 O O2 0.000 12.473 15.223 8.857 -K3G O6 O OH1 0.000 13.763 16.874 10.669 -K3G HO6 H H 0.000 14.576 17.001 11.093 -K3G MO2 MO MO 0.000 16.174 14.351 7.556 -K3G O13 O O2 0.000 14.602 13.082 7.598 -K3G O2 O OH1 0.000 17.327 13.407 8.331 -K3G HO2 H H 0.000 18.207 13.630 8.148 -K3G O37 O O 0.000 12.508 14.449 6.058 -K3G MO4 MO MO 0.000 10.819 13.381 4.637 -K3G O15 O O2 0.000 11.705 12.000 5.483 -K3G O20 O O2 0.000 10.015 13.773 6.426 -K3G O4 O OH1 0.000 9.533 12.603 3.921 -K3G HO4 H H 0.000 9.763 11.944 3.315 -K3G MO3 MO MO 0.000 10.876 14.558 7.857 -K3G O14 O O2 0.000 11.886 12.803 8.034 -K3G O3 O OH1 0.000 9.755 14.316 9.104 -K3G HO3 H H 0.000 10.120 14.154 9.941 -K3G MO1 MO MO 0.000 13.168 12.245 6.833 -K3G O1 O OH1 0.000 13.390 10.628 7.247 -K3G HO1 H H 0.000 14.272 10.355 7.317 +K3G MO1 MO1 MO MO 11.00 12.037 12.036 6.649 +K3G MO2 MO2 MO MO 10.00 14.313 14.254 7.696 +K3G MO3 MO3 MO MO 10.00 12.141 14.315 9.486 +K3G MO4 MO4 MO MO 10.00 12.005 15.390 5.773 +K3G MO5 MO5 MO MO 10.00 15.112 13.352 4.762 +K3G MO6 MO6 MO MO 10.00 13.197 16.924 7.924 +K3G MO7 MO7 MO MO 10.00 13.594 15.417 3.067 +K3G MO8 MO8 MO MO 11.00 13.558 15.377 4.265 +K3G MO9 MO9 MO MO 10.00 10.826 17.279 8.175 +K3G MO10 MO10 MO MO 11.00 10.438 15.906 4.952 +K3G MO11 MO11 MO MO 10.00 15.862 16.847 3.633 +K3G MO12 MO12 MO MO 10.00 12.733 18.204 5.058 +K3G P1 P1 P P1 1 12.093 13.123 4.238 +K3G O1 O1 O O -2 13.561 11.123 7.501 +K3G O2 O2 O O -2 16.148 14.850 8.096 +K3G O3 O3 O O -2 10.618 15.377 10.143 +K3G O4 O4 O O -2 10.828 14.621 7.178 +K3G O5 O5 O O -2 16.044 12.129 3.530 +K3G O6 O6 O O -2 14.173 17.227 9.609 +K3G O7 O7 O O -2 14.096 16.039 1.267 +K3G O8 O8 O O -2 14.499 16.078 5.856 +K3G O9 O9 O O -2 10.163 19.132 8.265 +K3G O10 O10 O O -2 9.177 17.295 4.349 +K3G O11 O11 O O -2 17.368 17.745 2.736 +K3G O12 O12 O O -2 11.813 19.488 3.881 +K3G O13 O13 O O -2 13.435 12.474 8.034 +K3G O14 O14 O O -2 12.387 12.573 8.539 +K3G O15 O15 O O -2 11.349 13.928 7.066 +K3G O16 O16 O O -2 14.002 12.252 6.087 +K3G O17 O17 O O -2 15.739 13.412 6.628 +K3G O18 O18 O O -2 14.394 15.757 8.967 +K3G O19 O19 O O -2 13.232 15.948 9.635 +K3G O20 O20 O O -2 11.607 14.773 7.622 +K3G O21 O21 O O -2 12.130 16.370 3.882 +K3G O22 O22 O O -2 15.362 14.437 3.128 +K3G O23 O23 O O -2 14.414 15.565 6.122 +K3G O24 O24 O O -2 11.344 16.118 9.698 +K3G O25 O25 O O -2 10.320 14.603 6.425 +K3G O26 O26 O O -2 16.102 14.835 3.786 +K3G O27 O27 O O -2 14.828 16.497 5.275 +K3G O28 O28 O O -2 13.830 16.190 6.136 +K3G O29 O29 O O -2 12.285 18.115 9.201 +K3G O30 O30 O O -2 10.286 17.391 6.267 +K3G O31 O31 O O -2 11.798 16.327 3.488 +K3G O32 O32 O O -2 15.216 15.874 2.047 +K3G O33 O33 O O -2 14.137 16.847 5.521 +K3G O34 O34 O O -2 11.292 18.035 6.404 +K3G O35 O35 O O -2 10.824 17.796 5.594 +K3G O36 O36 O O -2 14.431 18.225 3.966 +K3G O37 O37 O OP -1 11.491 11.626 4.682 +K3G O38 O38 O OP -1 12.736 13.865 2.906 +K3G O39 O39 O O 0 13.273 13.387 5.424 +K3G O40 O40 O OP -1 10.615 13.963 4.329 +K3G H H H H 0 12.947 12.156 3.614 loop_ _chem_comp_tree.comp_id @@ -91,193 +81,222 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -K3G O12 n/a MO12 START -K3G HO12 O12 . . -K3G MO12 O12 O40 . -K3G O33 MO12 . . -K3G O34 MO12 . . -K3G O35 MO12 . . -K3G O36 MO12 MO11 . -K3G MO11 O36 O39 . -K3G O26 MO11 . . -K3G O27 MO11 . . -K3G O32 MO11 . . -K3G O11 MO11 HO11 . -K3G HO11 O11 . . -K3G O39 MO11 MO5 . -K3G MO7 O39 O7 . -K3G O21 MO7 . . -K3G O22 MO7 . . -K3G O7 MO7 HO7 . -K3G HO7 O7 . . -K3G MO5 O39 O5 . -K3G O16 MO5 . . -K3G O17 MO5 . . -K3G O5 MO5 HO5 . -K3G HO5 O5 . . -K3G O40 MO12 P1 . -K3G MO9 O40 O9 . -K3G O24 MO9 . . -K3G O29 MO9 . . -K3G O9 MO9 HO9 . -K3G HO9 O9 . . -K3G MO10 O40 O10 . -K3G O25 MO10 . . -K3G O30 MO10 . . -K3G O31 MO10 . . -K3G O10 MO10 HO10 . -K3G HO10 O10 . . -K3G P1 O40 O37 . -K3G O38 P1 MO2 . -K3G MO8 O38 O8 . -K3G O23 MO8 . . -K3G O28 MO8 . . -K3G O8 MO8 HO8 . -K3G HO8 O8 . . -K3G MO6 O38 O6 . -K3G O18 MO6 . . -K3G O19 MO6 . . -K3G O6 MO6 HO6 . -K3G HO6 O6 . . -K3G MO2 O38 O2 . -K3G O13 MO2 . . -K3G O2 MO2 HO2 . -K3G HO2 O2 . . -K3G O37 P1 MO1 . -K3G MO4 O37 O4 . -K3G O15 MO4 . . -K3G O20 MO4 . . -K3G O4 MO4 HO4 . -K3G HO4 O4 . . -K3G MO3 O37 O3 . -K3G O14 MO3 . . -K3G O3 MO3 HO3 . -K3G HO3 O3 . . -K3G MO1 O37 O1 . -K3G O1 MO1 HO1 . -K3G HO1 O1 . END -K3G MO1 O13 . ADD -K3G MO1 O14 . ADD -K3G MO1 O15 . ADD -K3G MO1 O16 . ADD -K3G MO2 O17 . ADD -K3G MO2 O18 . ADD -K3G MO2 O23 . ADD -K3G MO3 O19 . ADD -K3G MO3 O20 . ADD -K3G MO3 O24 . ADD -K3G MO4 O21 . ADD -K3G MO4 O25 . ADD -K3G MO5 O22 . ADD -K3G MO5 O26 . ADD -K3G MO6 O28 . ADD -K3G MO6 O29 . ADD -K3G MO7 O31 . ADD -K3G MO7 O32 . ADD -K3G MO8 O27 . ADD -K3G MO8 O33 . ADD -K3G MO9 O30 . ADD -K3G MO9 O34 . ADD -K3G MO10 O35 . ADD -K3G P1 O39 . ADD +K3G O12 n/a MO12 START +K3G HO12 O12 . . +K3G MO12 O12 O40 . +K3G O33 MO12 . . +K3G O34 MO12 . . +K3G O35 MO12 . . +K3G O36 MO12 MO11 . +K3G MO11 O36 O39 . +K3G O26 MO11 . . +K3G O27 MO11 . . +K3G O32 MO11 . . +K3G O11 MO11 HO11 . +K3G HO11 O11 . . +K3G O39 MO11 MO5 . +K3G MO7 O39 O7 . +K3G O21 MO7 . . +K3G O22 MO7 . . +K3G O7 MO7 HO7 . +K3G HO7 O7 . . +K3G MO5 O39 O5 . +K3G O16 MO5 . . +K3G O17 MO5 . . +K3G O5 MO5 HO5 . +K3G HO5 O5 . . +K3G O40 MO12 P1 . +K3G MO9 O40 O9 . +K3G O24 MO9 . . +K3G O29 MO9 . . +K3G O9 MO9 HO9 . +K3G HO9 O9 . . +K3G MO10 O40 O10 . +K3G O25 MO10 . . +K3G O30 MO10 . . +K3G O31 MO10 . . +K3G O10 MO10 HO10 . +K3G HO10 O10 . . +K3G P1 O40 O37 . +K3G O38 P1 MO2 . +K3G MO8 O38 O8 . +K3G O23 MO8 . . +K3G O28 MO8 . . +K3G O8 MO8 HO8 . +K3G HO8 O8 . . +K3G MO6 O38 O6 . +K3G O18 MO6 . . +K3G O19 MO6 . . +K3G O6 MO6 HO6 . +K3G HO6 O6 . . +K3G MO2 O38 O2 . +K3G O13 MO2 . . +K3G O2 MO2 HO2 . +K3G HO2 O2 . . +K3G O37 P1 MO1 . +K3G MO4 O37 O4 . +K3G O15 MO4 . . +K3G O20 MO4 . . +K3G O4 MO4 HO4 . +K3G HO4 O4 . . +K3G MO3 O37 O3 . +K3G O14 MO3 . . +K3G O3 MO3 HO3 . +K3G HO3 O3 . . +K3G MO1 O37 O1 . +K3G O1 MO1 HO1 . +K3G HO1 O1 . END +K3G MO1 O13 . ADD +K3G MO1 O14 . ADD +K3G MO1 O15 . ADD +K3G MO1 O16 . ADD +K3G MO2 O17 . ADD +K3G MO2 O18 . ADD +K3G MO2 O23 . ADD +K3G MO3 O19 . ADD +K3G MO3 O20 . ADD +K3G MO3 O24 . ADD +K3G MO4 O21 . ADD +K3G MO4 O25 . ADD +K3G MO5 O22 . ADD +K3G MO5 O26 . ADD +K3G MO6 O28 . ADD +K3G MO6 O29 . ADD +K3G MO7 O31 . ADD +K3G MO7 O32 . ADD +K3G MO8 O27 . ADD +K3G MO8 O33 . ADD +K3G MO9 O30 . ADD +K3G MO9 O34 . ADD +K3G MO10 O35 . ADD +K3G P1 O39 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +K3G P1 P(H)(O)4 +K3G O1 O +K3G O2 O +K3G O3 O +K3G O4 O +K3G O5 O +K3G O6 O +K3G O7 O +K3G O8 O +K3G O9 O +K3G O10 O +K3G O11 O +K3G O12 O +K3G O13 O +K3G O14 O +K3G O15 O +K3G O16 O +K3G O17 O +K3G O18 O +K3G O19 O +K3G O20 O +K3G O21 O +K3G O22 O +K3G O23 O +K3G O24 O +K3G O25 O +K3G O26 O +K3G O27 O +K3G O28 O +K3G O29 O +K3G O30 O +K3G O31 O +K3G O32 O +K3G O33 O +K3G O34 O +K3G O35 O +K3G O36 O +K3G O37 O(PHO3) +K3G O38 O(PHO3) +K3G O39 O(PHO3) +K3G O40 O(PHO3) +K3G H H(PO4) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3G O1 MO1 metal 2.059 0.020 2.059 0.020 -K3G MO1 O13 single 1.960 0.020 1.960 0.020 -K3G MO1 O14 single 1.960 0.020 1.960 0.020 -K3G MO1 O15 single 1.960 0.020 1.960 0.020 -K3G MO1 O16 single 1.960 0.020 1.960 0.020 -K3G MO1 O37 metal 1.865 0.020 1.865 0.020 -K3G O2 MO2 metal 2.059 0.020 2.059 0.020 -K3G O13 MO2 single 1.960 0.020 1.960 0.020 -K3G MO2 O17 single 1.960 0.020 1.960 0.020 -K3G MO2 O18 single 1.960 0.020 1.960 0.020 -K3G MO2 O23 single 1.960 0.020 1.960 0.020 -K3G MO2 O38 metal 1.865 0.020 1.865 0.020 -K3G O3 MO3 metal 2.059 0.020 2.059 0.020 -K3G O14 MO3 single 1.960 0.020 1.960 0.020 -K3G MO3 O19 single 1.960 0.020 1.960 0.020 -K3G MO3 O20 single 1.960 0.020 1.960 0.020 -K3G MO3 O24 single 1.960 0.020 1.960 0.020 -K3G MO3 O37 metal 1.865 0.020 1.865 0.020 -K3G O4 MO4 metal 2.059 0.020 2.059 0.020 -K3G O15 MO4 single 1.960 0.020 1.960 0.020 -K3G O20 MO4 single 1.960 0.020 1.960 0.020 -K3G MO4 O21 single 1.960 0.020 1.960 0.020 -K3G MO4 O25 single 1.960 0.020 1.960 0.020 -K3G MO4 O37 metal 1.865 0.020 1.865 0.020 -K3G O5 MO5 metal 2.059 0.020 2.059 0.020 -K3G O16 MO5 single 1.960 0.020 1.960 0.020 -K3G O17 MO5 single 1.960 0.020 1.960 0.020 -K3G MO5 O22 single 1.960 0.020 1.960 0.020 -K3G MO5 O26 single 1.960 0.020 1.960 0.020 -K3G MO5 O39 metal 1.865 0.020 1.865 0.020 -K3G O6 MO6 metal 2.059 0.020 2.059 0.020 -K3G O18 MO6 single 1.960 0.020 1.960 0.020 -K3G O19 MO6 single 1.960 0.020 1.960 0.020 -K3G MO6 O28 single 1.960 0.020 1.960 0.020 -K3G MO6 O29 single 1.960 0.020 1.960 0.020 -K3G MO6 O38 metal 1.865 0.020 1.865 0.020 -K3G O7 MO7 metal 2.059 0.020 2.059 0.020 -K3G O21 MO7 single 1.960 0.020 1.960 0.020 -K3G O22 MO7 single 1.960 0.020 1.960 0.020 -K3G MO7 O31 single 1.960 0.020 1.960 0.020 -K3G MO7 O32 single 1.960 0.020 1.960 0.020 -K3G MO7 O39 metal 1.865 0.020 1.865 0.020 -K3G O8 MO8 metal 2.059 0.020 2.059 0.020 -K3G O23 MO8 single 1.960 0.020 1.960 0.020 -K3G MO8 O27 single 1.960 0.020 1.960 0.020 -K3G O28 MO8 single 1.960 0.020 1.960 0.020 -K3G MO8 O33 single 1.960 0.020 1.960 0.020 -K3G MO8 O38 metal 1.865 0.020 1.865 0.020 -K3G O9 MO9 metal 2.059 0.020 2.059 0.020 -K3G O24 MO9 single 1.960 0.020 1.960 0.020 -K3G O29 MO9 single 1.960 0.020 1.960 0.020 -K3G MO9 O30 single 1.960 0.020 1.960 0.020 -K3G MO9 O34 single 1.960 0.020 1.960 0.020 -K3G MO9 O40 metal 1.865 0.020 1.865 0.020 -K3G O10 MO10 metal 2.059 0.020 2.059 0.020 -K3G O25 MO10 single 1.960 0.020 1.960 0.020 -K3G O30 MO10 single 1.960 0.020 1.960 0.020 -K3G O31 MO10 single 1.960 0.020 1.960 0.020 -K3G MO10 O35 single 1.960 0.020 1.960 0.020 -K3G MO10 O40 metal 1.865 0.020 1.865 0.020 -K3G O11 MO11 metal 2.059 0.020 2.059 0.020 -K3G O26 MO11 single 1.960 0.020 1.960 0.020 -K3G O27 MO11 single 1.960 0.020 1.960 0.020 -K3G O32 MO11 single 1.960 0.020 1.960 0.020 -K3G MO11 O36 single 1.960 0.020 1.960 0.020 -K3G O39 MO11 metal 1.865 0.020 1.865 0.020 -K3G MO12 O12 metal 2.059 0.020 2.059 0.020 -K3G O33 MO12 single 1.960 0.020 1.960 0.020 -K3G O34 MO12 single 1.960 0.020 1.960 0.020 -K3G O35 MO12 single 1.960 0.020 1.960 0.020 -K3G O36 MO12 single 1.960 0.020 1.960 0.020 -K3G O40 MO12 metal 1.865 0.020 1.865 0.020 -K3G O37 P1 deloc 1.610 0.020 1.610 0.020 -K3G O38 P1 deloc 1.610 0.020 1.610 0.020 -K3G P1 O39 deloc 1.610 0.020 1.610 0.020 -K3G P1 O40 deloc 1.610 0.020 1.610 0.020 -K3G HO1 O1 single 0.970 0.012 0.967 0.020 -K3G HO2 O2 single 0.970 0.012 0.967 0.020 -K3G HO3 O3 single 0.970 0.012 0.967 0.020 -K3G HO4 O4 single 0.970 0.012 0.967 0.020 -K3G HO5 O5 single 0.970 0.012 0.967 0.020 -K3G HO6 O6 single 0.970 0.012 0.967 0.020 -K3G HO7 O7 single 0.970 0.012 0.967 0.020 -K3G HO8 O8 single 0.970 0.012 0.967 0.020 -K3G HO9 O9 single 0.970 0.012 0.967 0.020 -K3G HO10 O10 single 0.970 0.012 0.967 0.020 -K3G HO11 O11 single 0.970 0.012 0.967 0.020 -K3G HO12 O12 single 0.970 0.012 0.967 0.020 +K3G O16 MO1 SING n 1.970 0.04 1.970 0.04 +K3G O15 MO1 SING n 1.970 0.04 1.970 0.04 +K3G O37 MO1 SING n 1.970 0.04 1.970 0.04 +K3G MO1 O1 DOUB n 1.970 0.04 1.970 0.04 +K3G MO1 O13 SING n 1.970 0.04 1.970 0.04 +K3G MO1 O14 SING n 1.970 0.04 1.970 0.04 +K3G O17 MO2 SING n 1.970 0.04 1.970 0.04 +K3G O23 MO2 SING n 1.970 0.04 1.970 0.04 +K3G MO2 O13 SING n 1.970 0.04 1.970 0.04 +K3G MO2 O2 DOUB n 1.970 0.04 1.970 0.04 +K3G MO2 O18 SING n 1.970 0.04 1.970 0.04 +K3G O20 MO3 SING n 1.970 0.04 1.970 0.04 +K3G O24 MO3 SING n 1.970 0.04 1.970 0.04 +K3G MO3 O14 SING n 1.970 0.04 1.970 0.04 +K3G MO3 O19 SING n 1.970 0.04 1.970 0.04 +K3G MO3 O3 DOUB n 1.970 0.04 1.970 0.04 +K3G O21 MO4 SING n 1.970 0.04 1.970 0.04 +K3G O4 MO4 DOUB n 1.970 0.04 1.970 0.04 +K3G O25 MO4 SING n 1.970 0.04 1.970 0.04 +K3G MO4 O15 SING n 1.970 0.04 1.970 0.04 +K3G MO4 O20 SING n 1.970 0.04 1.970 0.04 +K3G O22 MO5 SING n 1.970 0.04 1.970 0.04 +K3G O26 MO5 SING n 1.970 0.04 1.970 0.04 +K3G O5 MO5 DOUB n 1.970 0.04 1.970 0.04 +K3G MO5 O39 SING n 1.970 0.04 1.970 0.04 +K3G MO5 O16 SING n 1.970 0.04 1.970 0.04 +K3G MO5 O17 SING n 1.970 0.04 1.970 0.04 +K3G O29 MO6 SING n 1.970 0.04 1.970 0.04 +K3G O28 MO6 SING n 1.970 0.04 1.970 0.04 +K3G O19 MO6 SING n 1.970 0.04 1.970 0.04 +K3G MO6 O18 SING n 1.970 0.04 1.970 0.04 +K3G MO6 O6 DOUB n 1.970 0.04 1.970 0.04 +K3G O7 MO7 DOUB n 1.970 0.04 1.970 0.04 +K3G O32 MO7 SING n 1.970 0.04 1.970 0.04 +K3G MO7 O22 SING n 1.970 0.04 1.970 0.04 +K3G MO7 O31 SING n 1.970 0.04 1.970 0.04 +K3G MO7 O21 SING n 1.970 0.04 1.970 0.04 +K3G O27 MO8 SING n 1.970 0.04 1.970 0.04 +K3G O33 MO8 SING n 1.970 0.04 1.970 0.04 +K3G O38 MO8 SING n 1.970 0.04 1.970 0.04 +K3G MO8 O8 DOUB n 1.970 0.04 1.970 0.04 +K3G MO8 O23 SING n 1.970 0.04 1.970 0.04 +K3G MO8 O28 SING n 1.970 0.04 1.970 0.04 +K3G O30 MO9 SING n 1.970 0.04 1.970 0.04 +K3G O34 MO9 SING n 1.970 0.04 1.970 0.04 +K3G MO9 O24 SING n 1.970 0.04 1.970 0.04 +K3G MO9 O9 DOUB n 1.970 0.04 1.970 0.04 +K3G MO9 O29 SING n 1.970 0.04 1.970 0.04 +K3G O31 MO10 SING n 1.970 0.04 1.970 0.04 +K3G O10 MO10 DOUB n 1.970 0.04 1.970 0.04 +K3G O35 MO10 SING n 1.970 0.04 1.970 0.04 +K3G MO10 O25 SING n 1.970 0.04 1.970 0.04 +K3G MO10 O30 SING n 1.970 0.04 1.970 0.04 +K3G MO10 O40 SING n 1.970 0.04 1.970 0.04 +K3G O32 MO11 SING n 1.970 0.04 1.970 0.04 +K3G O11 MO11 DOUB n 1.970 0.04 1.970 0.04 +K3G MO11 O26 SING n 1.970 0.04 1.970 0.04 +K3G MO11 O36 SING n 1.970 0.04 1.970 0.04 +K3G MO11 O27 SING n 1.970 0.04 1.970 0.04 +K3G O36 MO12 SING n 1.970 0.04 1.970 0.04 +K3G O35 MO12 SING n 1.970 0.04 1.970 0.04 +K3G O12 MO12 DOUB n 1.970 0.04 1.970 0.04 +K3G MO12 O33 SING n 1.970 0.04 1.970 0.04 +K3G MO12 O34 SING n 1.970 0.04 1.970 0.04 +K3G P1 O39 DOUBLE n 1.705 0.0200 1.705 0.0200 +K3G P1 O40 SINGLE n 1.675 0.0200 1.675 0.0200 +K3G P1 O37 SINGLE n 1.675 0.0200 1.675 0.0200 +K3G P1 O38 SINGLE n 1.675 0.0200 1.675 0.0200 +K3G P1 H SINGLE n 1.284 0.0200 1.433 0.0200 loop_ _chem_comp_angle.comp_id @@ -286,339 +305,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3G HO12 O12 MO12 120.000 3.000 -K3G O12 MO12 O33 90.000 3.000 -K3G O12 MO12 O34 90.000 3.000 -K3G O12 MO12 O35 90.000 3.000 -K3G O12 MO12 O36 90.000 3.000 -K3G O12 MO12 O40 180.000 3.000 -K3G O33 MO12 O34 90.000 3.000 -K3G O33 MO12 O35 90.000 3.000 -K3G O34 MO12 O35 90.000 3.000 -K3G O33 MO12 O36 90.000 3.000 -K3G O34 MO12 O36 90.000 3.000 -K3G O35 MO12 O36 90.000 3.000 -K3G O33 MO12 O40 90.000 3.000 -K3G O34 MO12 O40 90.000 3.000 -K3G O35 MO12 O40 90.000 3.000 -K3G O36 MO12 O40 90.000 3.000 -K3G MO12 O33 MO8 120.000 3.000 -K3G MO12 O34 MO9 120.000 3.000 -K3G MO12 O35 MO10 120.000 3.000 -K3G MO12 O36 MO11 120.000 3.000 -K3G O36 MO11 O26 90.000 3.000 -K3G O36 MO11 O27 90.000 3.000 -K3G O36 MO11 O32 90.000 3.000 -K3G O36 MO11 O11 90.000 3.000 -K3G O36 MO11 O39 90.000 3.000 -K3G O26 MO11 O27 90.000 3.000 -K3G O26 MO11 O32 90.000 3.000 -K3G O27 MO11 O32 90.000 3.000 -K3G O26 MO11 O11 90.000 3.000 -K3G O27 MO11 O11 90.000 3.000 -K3G O32 MO11 O11 90.000 3.000 -K3G O26 MO11 O39 90.000 3.000 -K3G O27 MO11 O39 90.000 3.000 -K3G O32 MO11 O39 90.000 3.000 -K3G O11 MO11 O39 180.000 3.000 -K3G MO11 O26 MO5 120.000 3.000 -K3G MO11 O27 MO8 120.000 3.000 -K3G MO11 O32 MO7 120.000 3.000 -K3G MO11 O11 HO11 120.000 3.000 -K3G MO11 O39 MO7 120.000 3.000 -K3G MO11 O39 MO5 120.000 3.000 -K3G MO11 O39 P1 120.000 3.000 -K3G MO7 O39 MO5 120.000 3.000 -K3G MO7 O39 P1 120.000 3.000 -K3G MO5 O39 P1 120.000 3.000 -K3G O39 MO7 O21 90.000 3.000 -K3G O39 MO7 O22 90.000 3.000 -K3G O39 MO7 O7 180.000 3.000 -K3G O39 MO7 O31 90.000 3.000 -K3G O39 MO7 O32 90.000 3.000 -K3G O21 MO7 O22 90.000 3.000 -K3G O21 MO7 O7 90.000 3.000 -K3G O22 MO7 O7 90.000 3.000 -K3G O31 MO7 O32 90.000 3.000 -K3G O21 MO7 O31 90.000 3.000 -K3G O22 MO7 O31 90.000 3.000 -K3G O7 MO7 O31 90.000 3.000 -K3G O21 MO7 O32 90.000 3.000 -K3G O22 MO7 O32 90.000 3.000 -K3G O7 MO7 O32 90.000 3.000 -K3G MO7 O21 MO4 120.000 3.000 -K3G MO7 O22 MO5 120.000 3.000 -K3G MO7 O7 HO7 120.000 3.000 -K3G O39 MO5 O16 90.000 3.000 -K3G O39 MO5 O17 90.000 3.000 -K3G O39 MO5 O5 180.000 3.000 -K3G O39 MO5 O22 90.000 3.000 -K3G O39 MO5 O26 90.000 3.000 -K3G O16 MO5 O17 90.000 3.000 -K3G O16 MO5 O5 90.000 3.000 -K3G O17 MO5 O5 90.000 3.000 -K3G O22 MO5 O26 90.000 3.000 -K3G O16 MO5 O22 90.000 3.000 -K3G O17 MO5 O22 90.000 3.000 -K3G O5 MO5 O22 90.000 3.000 -K3G O16 MO5 O26 90.000 3.000 -K3G O17 MO5 O26 90.000 3.000 -K3G O5 MO5 O26 90.000 3.000 -K3G MO5 O16 MO1 120.000 3.000 -K3G MO5 O17 MO2 120.000 3.000 -K3G MO5 O5 HO5 120.000 3.000 -K3G MO12 O40 MO9 120.000 3.000 -K3G MO12 O40 MO10 120.000 3.000 -K3G MO12 O40 P1 120.000 3.000 -K3G MO9 O40 MO10 120.000 3.000 -K3G MO9 O40 P1 120.000 3.000 -K3G MO10 O40 P1 120.000 3.000 -K3G O40 MO9 O24 90.000 3.000 -K3G O40 MO9 O29 90.000 3.000 -K3G O40 MO9 O9 180.000 3.000 -K3G O40 MO9 O30 90.000 3.000 -K3G O40 MO9 O34 90.000 3.000 -K3G O24 MO9 O29 90.000 3.000 -K3G O24 MO9 O9 90.000 3.000 -K3G O29 MO9 O9 90.000 3.000 -K3G O30 MO9 O34 90.000 3.000 -K3G O24 MO9 O30 90.000 3.000 -K3G O29 MO9 O30 90.000 3.000 -K3G O9 MO9 O30 90.000 3.000 -K3G O24 MO9 O34 90.000 3.000 -K3G O29 MO9 O34 90.000 3.000 -K3G O9 MO9 O34 90.000 3.000 -K3G MO9 O24 MO3 120.000 3.000 -K3G MO9 O29 MO6 120.000 3.000 -K3G MO9 O9 HO9 120.000 3.000 -K3G O40 MO10 O25 90.000 3.000 -K3G O40 MO10 O30 90.000 3.000 -K3G O40 MO10 O31 90.000 3.000 -K3G O40 MO10 O10 180.000 3.000 -K3G O40 MO10 O35 90.000 3.000 -K3G O25 MO10 O30 90.000 3.000 -K3G O25 MO10 O31 90.000 3.000 -K3G O30 MO10 O31 90.000 3.000 -K3G O25 MO10 O10 90.000 3.000 -K3G O30 MO10 O10 90.000 3.000 -K3G O31 MO10 O10 90.000 3.000 -K3G O25 MO10 O35 90.000 3.000 -K3G O30 MO10 O35 90.000 3.000 -K3G O31 MO10 O35 90.000 3.000 -K3G O10 MO10 O35 90.000 3.000 -K3G MO10 O25 MO4 120.000 3.000 -K3G MO10 O30 MO9 120.000 3.000 -K3G MO10 O31 MO7 120.000 3.000 -K3G MO10 O10 HO10 120.000 3.000 -K3G O40 P1 O38 109.500 3.000 -K3G O40 P1 O37 109.500 3.000 -K3G O40 P1 O39 109.500 3.000 -K3G O38 P1 O37 109.500 3.000 -K3G O38 P1 O39 109.500 3.000 -K3G O37 P1 O39 109.500 3.000 -K3G P1 O38 MO8 120.000 3.000 -K3G P1 O38 MO6 120.000 3.000 -K3G P1 O38 MO2 120.000 3.000 -K3G MO8 O38 MO6 120.000 3.000 -K3G MO8 O38 MO2 120.000 3.000 -K3G MO6 O38 MO2 120.000 3.000 -K3G O38 MO8 O23 90.000 3.000 -K3G O38 MO8 O28 90.000 3.000 -K3G O38 MO8 O8 180.000 3.000 -K3G O38 MO8 O27 90.000 3.000 -K3G O38 MO8 O33 90.000 3.000 -K3G O23 MO8 O28 90.000 3.000 -K3G O23 MO8 O8 90.000 3.000 -K3G O28 MO8 O8 90.000 3.000 -K3G O27 MO8 O33 90.000 3.000 -K3G O23 MO8 O27 90.000 3.000 -K3G O28 MO8 O27 90.000 3.000 -K3G O8 MO8 O27 90.000 3.000 -K3G O23 MO8 O33 90.000 3.000 -K3G O28 MO8 O33 90.000 3.000 -K3G O8 MO8 O33 90.000 3.000 -K3G MO8 O23 MO2 120.000 3.000 -K3G MO8 O28 MO6 120.000 3.000 -K3G MO8 O8 HO8 120.000 3.000 -K3G O38 MO6 O18 90.000 3.000 -K3G O38 MO6 O19 90.000 3.000 -K3G O38 MO6 O6 180.000 3.000 -K3G O38 MO6 O28 90.000 3.000 -K3G O38 MO6 O29 90.000 3.000 -K3G O18 MO6 O19 90.000 3.000 -K3G O18 MO6 O6 90.000 3.000 -K3G O19 MO6 O6 90.000 3.000 -K3G O28 MO6 O29 90.000 3.000 -K3G O18 MO6 O28 90.000 3.000 -K3G O19 MO6 O28 90.000 3.000 -K3G O6 MO6 O28 90.000 3.000 -K3G O18 MO6 O29 90.000 3.000 -K3G O19 MO6 O29 90.000 3.000 -K3G O6 MO6 O29 90.000 3.000 -K3G MO6 O18 MO2 120.000 3.000 -K3G MO6 O19 MO3 120.000 3.000 -K3G MO6 O6 HO6 120.000 3.000 -K3G O38 MO2 O13 90.000 3.000 -K3G O38 MO2 O2 180.000 3.000 -K3G O38 MO2 O17 90.000 3.000 -K3G O38 MO2 O18 90.000 3.000 -K3G O38 MO2 O23 90.000 3.000 -K3G O13 MO2 O2 90.000 3.000 -K3G O17 MO2 O18 90.000 3.000 -K3G O17 MO2 O23 90.000 3.000 -K3G O18 MO2 O23 90.000 3.000 -K3G O13 MO2 O17 90.000 3.000 -K3G O2 MO2 O17 90.000 3.000 -K3G O13 MO2 O18 90.000 3.000 -K3G O2 MO2 O18 90.000 3.000 -K3G O13 MO2 O23 90.000 3.000 -K3G O2 MO2 O23 90.000 3.000 -K3G MO2 O13 MO1 120.000 3.000 -K3G MO2 O2 HO2 120.000 3.000 -K3G P1 O37 MO4 120.000 3.000 -K3G P1 O37 MO3 120.000 3.000 -K3G P1 O37 MO1 120.000 3.000 -K3G MO4 O37 MO3 120.000 3.000 -K3G MO4 O37 MO1 120.000 3.000 -K3G MO3 O37 MO1 120.000 3.000 -K3G O37 MO4 O15 90.000 3.000 -K3G O37 MO4 O20 90.000 3.000 -K3G O37 MO4 O4 180.000 3.000 -K3G O37 MO4 O21 90.000 3.000 -K3G O37 MO4 O25 90.000 3.000 -K3G O15 MO4 O20 90.000 3.000 -K3G O15 MO4 O4 90.000 3.000 -K3G O20 MO4 O4 90.000 3.000 -K3G O21 MO4 O25 90.000 3.000 -K3G O15 MO4 O21 90.000 3.000 -K3G O20 MO4 O21 90.000 3.000 -K3G O4 MO4 O21 90.000 3.000 -K3G O15 MO4 O25 90.000 3.000 -K3G O20 MO4 O25 90.000 3.000 -K3G O4 MO4 O25 90.000 3.000 -K3G MO4 O15 MO1 120.000 3.000 -K3G MO4 O20 MO3 120.000 3.000 -K3G MO4 O4 HO4 120.000 3.000 -K3G O37 MO3 O14 90.000 3.000 -K3G O37 MO3 O3 180.000 3.000 -K3G O37 MO3 O19 90.000 3.000 -K3G O37 MO3 O20 90.000 3.000 -K3G O37 MO3 O24 90.000 3.000 -K3G O14 MO3 O3 90.000 3.000 -K3G O19 MO3 O20 90.000 3.000 -K3G O19 MO3 O24 90.000 3.000 -K3G O20 MO3 O24 90.000 3.000 -K3G O14 MO3 O19 90.000 3.000 -K3G O3 MO3 O19 90.000 3.000 -K3G O14 MO3 O20 90.000 3.000 -K3G O3 MO3 O20 90.000 3.000 -K3G O14 MO3 O24 90.000 3.000 -K3G O3 MO3 O24 90.000 3.000 -K3G MO3 O14 MO1 120.000 3.000 -K3G MO3 O3 HO3 120.000 3.000 -K3G O37 MO1 O1 180.000 3.000 -K3G O37 MO1 O13 90.000 3.000 -K3G O37 MO1 O14 90.000 3.000 -K3G O37 MO1 O15 90.000 3.000 -K3G O37 MO1 O16 90.000 3.000 -K3G O13 MO1 O14 90.000 3.000 -K3G O13 MO1 O15 90.000 3.000 -K3G O14 MO1 O15 90.000 3.000 -K3G O13 MO1 O16 90.000 3.000 -K3G O14 MO1 O16 90.000 3.000 -K3G O15 MO1 O16 90.000 3.000 -K3G O1 MO1 O13 90.000 3.000 -K3G O1 MO1 O14 90.000 3.000 -K3G O1 MO1 O15 90.000 3.000 -K3G O1 MO1 O16 90.000 3.000 -K3G MO1 O1 HO1 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -K3G var_1 HO12 O12 MO12 O40 180.000 20.000 3 -K3G var_2 O12 MO12 O33 MO8 -133.716 20.000 3 -K3G var_3 O12 MO12 O34 MO9 174.107 20.000 3 -K3G var_4 O12 MO12 O35 MO10 -168.261 20.000 3 -K3G var_5 O12 MO12 O36 MO11 130.243 20.000 3 -K3G var_6 MO12 O36 MO11 O39 55.581 20.000 3 -K3G var_7 O36 MO11 O26 MO5 -10.413 20.000 3 -K3G var_8 O36 MO11 O27 MO8 26.842 20.000 3 -K3G var_9 O36 MO11 O32 MO7 -87.452 20.000 3 -K3G var_10 O36 MO11 O11 HO11 180.000 20.000 3 -K3G var_11 O36 MO11 O39 MO5 174.760 20.000 3 -K3G var_12 MO11 O39 MO7 O7 74.596 20.000 3 -K3G var_13 O39 MO7 O31 MO10 -53.905 20.000 3 -K3G var_14 O39 MO7 O32 MO11 3.534 20.000 3 -K3G var_15 O39 MO7 O21 MO4 56.575 20.000 3 -K3G var_16 O39 MO7 O22 MO5 -2.052 20.000 3 -K3G var_17 O39 MO7 O7 HO7 180.000 20.000 3 -K3G var_18 MO11 O39 MO5 O5 -26.851 20.000 3 -K3G var_19 O39 MO5 O22 MO7 2.051 20.000 3 -K3G var_20 O39 MO5 O26 MO11 -0.689 20.000 3 -K3G var_21 O39 MO5 O16 MO1 -55.280 20.000 3 -K3G var_22 O39 MO5 O17 MO2 58.633 20.000 3 -K3G var_23 O39 MO5 O5 HO5 180.000 20.000 3 -K3G var_24 O12 MO12 O40 P1 -151.443 20.000 3 -K3G var_25 MO12 O40 MO9 O9 70.578 20.000 3 -K3G var_26 O40 MO9 O30 MO10 -0.826 20.000 3 -K3G var_27 O40 MO9 O34 MO12 2.670 20.000 3 -K3G var_28 O40 MO9 O24 MO3 59.341 20.000 3 -K3G var_29 O40 MO9 O29 MO6 -51.781 20.000 3 -K3G var_30 O40 MO9 O9 HO9 180.000 20.000 3 -K3G var_31 MO12 O40 MO10 O10 -14.820 20.000 3 -K3G var_32 O40 MO10 O35 MO12 -1.542 20.000 3 -K3G var_33 O40 MO10 O25 MO4 -53.837 20.000 3 -K3G var_34 O40 MO10 O30 MO9 0.820 20.000 3 -K3G var_35 O40 MO10 O31 MO7 59.349 20.000 3 -K3G var_36 O40 MO10 O10 HO10 180.000 20.000 3 -K3G var_37 MO12 O40 P1 O37 -174.867 20.000 3 -K3G var_38 O40 P1 O39 MO11 65.320 20.000 3 -K3G var_39 O40 P1 O38 MO2 -174.513 20.000 3 -K3G var_40 P1 O38 MO8 O8 -155.592 20.000 3 -K3G var_41 O38 MO8 O27 MO11 59.411 20.000 3 -K3G var_42 O38 MO8 O33 MO12 -52.153 20.000 3 -K3G var_43 O38 MO8 O23 MO2 -1.051 20.000 3 -K3G var_44 O38 MO8 O28 MO6 1.512 20.000 3 -K3G var_45 O38 MO8 O8 HO8 180.000 20.000 3 -K3G var_46 P1 O38 MO6 O6 -160.044 20.000 3 -K3G var_47 O38 MO6 O28 MO8 -1.523 20.000 3 -K3G var_48 O38 MO6 O29 MO9 56.598 20.000 3 -K3G var_49 O38 MO6 O18 MO2 3.324 20.000 3 -K3G var_50 O38 MO6 O19 MO3 -51.249 20.000 3 -K3G var_51 O38 MO6 O6 HO6 180.000 20.000 3 -K3G var_52 P1 O38 MO2 O2 -147.109 20.000 3 -K3G var_53 O38 MO2 O17 MO5 -53.941 20.000 3 -K3G var_54 O38 MO2 O18 MO6 -3.372 20.000 3 -K3G var_55 O38 MO2 O23 MO8 1.030 20.000 3 -K3G var_56 O38 MO2 O13 MO1 52.750 20.000 3 -K3G var_57 O38 MO2 O2 HO2 180.000 20.000 3 -K3G var_58 O40 P1 O37 MO1 -174.750 20.000 3 -K3G var_59 P1 O37 MO4 O4 -152.568 20.000 3 -K3G var_60 O37 MO4 O21 MO7 -52.087 20.000 3 -K3G var_61 O37 MO4 O25 MO10 58.344 20.000 3 -K3G var_62 O37 MO4 O15 MO1 2.190 20.000 3 -K3G var_63 O37 MO4 O20 MO3 -0.604 20.000 3 -K3G var_64 O37 MO4 O4 HO4 180.000 20.000 3 -K3G var_65 P1 O37 MO3 O3 -159.704 20.000 3 -K3G var_66 O37 MO3 O19 MO6 56.087 20.000 3 -K3G var_67 O37 MO3 O20 MO4 0.599 20.000 3 -K3G var_68 O37 MO3 O24 MO9 -54.587 20.000 3 -K3G var_69 O37 MO3 O14 MO1 -3.251 20.000 3 -K3G var_70 O37 MO3 O3 HO3 180.000 20.000 3 -K3G var_71 P1 O37 MO1 O1 -147.085 20.000 3 -K3G var_72 O37 MO1 O13 MO2 -48.260 20.000 3 -K3G var_73 O37 MO1 O14 MO3 3.204 20.000 3 -K3G var_74 O37 MO1 O15 MO4 -2.234 20.000 3 -K3G var_75 O37 MO1 O16 MO5 59.217 20.000 3 -K3G var_76 O37 MO1 O1 HO1 180.000 20.000 3 +K3G MO1 O37 P1 109.47 5.0 +K3G MO5 O39 P1 109.47 5.0 +K3G MO8 O38 P1 109.47 5.0 +K3G MO10 O40 P1 109.47 5.0 +K3G O39 P1 O40 106.930 3.00 +K3G O39 P1 O37 112.573 3.00 +K3G O39 P1 O38 112.577 3.00 +K3G O39 P1 H 90.000 3.00 +K3G O40 P1 O37 90.000 3.00 +K3G O40 P1 O38 90.000 3.00 +K3G O40 P1 H 153.884 3.00 +K3G O37 P1 O38 121.873 3.00 +K3G O37 P1 H 69.197 3.00 +K3G O38 P1 H 69.198 3.00 loop_ _chem_comp_chir.comp_id @@ -628,23 +328,14 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -K3G chir_01 O37 MO1 MO3 MO4 positiv . . . . . -K3G chir_02 O38 MO2 MO6 MO8 negativ . . . . . -K3G chir_03 O39 MO5 MO7 MO11 positiv . . . . . -K3G chir_04 O40 MO9 MO10 MO12 negativ . . . . . -K3G chir_05 MO1 O37 O1 O15 cross5 O14 . O13 O16 . -K3G chir_06 MO2 O2 O38 O13 cross5 O17 . O23 O18 . -K3G chir_07 MO3 O37 O3 O14 cross5 O20 . O24 O19 . -K3G chir_08 MO4 O4 O37 O20 cross5 O25 O21 . O15 . -K3G chir_09 MO6 O6 O38 O28 cross5 O29 O19 . O18 . -K3G chir_10 MO7 O7 O39 O21 cross5 O31 . O32 O22 . -K3G chir_11 MO8 O38 O8 O23 cross5 O28 . O33 O27 . -K3G chir_12 MO9 O9 O40 O24 cross5 O29 . O34 O30 . -K3G chir_13 MO10 O10 O40 O31 cross5 O25 . O30 O35 . -K3G chir_14 MO11 O11 O39 O36 cross5 O27 . O26 O32 . -K3G chir_15 MO12 O12 O40 O33 cross5 O36 . O35 O34 . +K3G chir_1 P1 O39 O40 O37 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3G acedrg 300 "dictionary generator" +K3G acedrg_database 12 "data source" +K3G rdkit 2019.09.1 "Chemoinformatics tool" +K3G servalcat 0.4.88 'optimization tool' diff --git a/m/M10.cif b/m/M10.cif index 0f9c9a4160..72f281755c 100644 --- a/m/M10.cif +++ b/m/M10.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M10 M10 'Trimolybdate [Mo(VI)3O13]8- ' NON-POLYMER 16 16 . +M10 M10 "(mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI)" NON-POLYMER 1 0 . data_comp_M10 loop_ @@ -15,182 +15,66 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M10 O1 O O -1 -3.408 1.355 0.685 -M10 O2 O O -1.000 2.856 1.519 0.701 -M10 O3 O O -1.000 1.621 -2.845 -1.404 -M10 O4 O O2 0.000 1.488 0.043 -1.367 -M10 MO1 MO MO 0.000 -2.084 -0.076 -0.070 -M10 O5 O O -1.000 -1.769 -0.755 1.785 -M10 MO2 MO MO 0.000 0.914 1.449 -0.071 -M10 O6 O O2 0.000 -0.938 1.382 -0.807 -M10 MO3 MO MO 0.000 1.017 -1.378 -0.045 -M10 O7 O O -1.000 -3.559 -0.846 -1.180 -M10 O8 O O -1.000 0.344 2.856 1.231 -M10 O9 O O 0.000 0.442 0.029 1.250 -M10 O10 O O -1.000 1.389 2.868 -1.398 -M10 O11 O O 0.000 0.549 -2.799 1.283 -M10 O12 O O2 0.000 -0.835 -1.459 -0.782 -M10 O13 O O -1.000 2.874 -1.301 0.695 +M10 O1 O O -2 55.188 31.815 42.632 +M10 O2 O O -2 60.459 31.009 42.343 +M10 O3 O O -2 57.944 36.530 42.607 +M10 O4 O O -2 57.813 33.357 42.402 +M10 MO1 MO MO 0 55.951 33.409 41.761 +M10 O5 O O -2 54.645 32.866 40.390 +M10 MO2 MO MO 0 58.724 31.734 41.756 +M10 O6 O O -2 56.989 31.997 40.861 +M10 MO3 MO MO 0 58.774 34.954 41.765 +M10 O7 O O -2 54.940 34.494 43.059 +M10 O8 O O -2 59.500 30.599 40.346 +M10 O9 O O -2 59.438 33.336 40.859 +M10 O10 O O -2 58.005 30.432 43.048 +M10 O11 O O -2 59.466 36.141 40.353 +M10 O12 O O -2 57.013 34.822 40.892 +M10 O13 O O -2 60.061 35.774 43.011 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M10 MO1 O1 SING 1.857 0.020 1.857 0.020 -M10 MO1 O7 SING 1.857 0.020 1.857 0.020 -M10 O5 MO1 SING 1.857 0.020 1.857 0.020 -M10 MO2 O2 SING 1.857 0.020 1.857 0.020 -M10 MO2 O4 SING 1.857 0.020 1.857 0.020 -M10 MO2 O10 SING 1.857 0.020 1.857 0.020 -M10 O6 MO1 SING 1.857 0.020 1.857 0.020 -M10 O6 MO2 SING 1.857 0.020 1.857 0.020 -M10 MO3 O3 SING 1.857 0.020 1.857 0.020 -M10 MO3 O4 SING 1.857 0.020 1.857 0.020 -M10 MO3 O13 SING 1.857 0.020 1.857 0.020 -M10 O8 MO2 SING 1.857 0.020 1.857 0.020 -M10 O9 MO2 SING 1.857 0.020 1.857 0.020 -M10 O9 MO3 SING 1.857 0.020 1.857 0.020 -M10 O11 MO3 DOUB 1.857 0.020 1.857 0.020 -M10 O12 MO1 SING 1.857 0.020 1.857 0.020 -M10 O12 MO3 SING 1.857 0.020 1.857 0.020 -M10 O9 MO1 SING 1.857 0.020 1.857 0.020 +M10 MO1 O1 SING 1.970 0.04 1.970 0.04 +M10 MO1 O7 SING 1.970 0.04 1.970 0.04 +M10 O5 MO1 SING 1.970 0.04 1.970 0.04 +M10 MO2 O2 SING 1.970 0.04 1.970 0.04 +M10 MO2 O4 SING 1.970 0.04 1.970 0.04 +M10 MO2 O10 SING 1.970 0.04 1.970 0.04 +M10 O6 MO1 SING 1.970 0.04 1.970 0.04 +M10 O6 MO2 SING 1.970 0.04 1.970 0.04 +M10 MO3 O3 SING 1.970 0.04 1.970 0.04 +M10 MO3 O4 SING 1.970 0.04 1.970 0.04 +M10 MO3 O13 SING 1.970 0.04 1.970 0.04 +M10 O8 MO2 SING 1.970 0.04 1.970 0.04 +M10 O9 MO2 SING 1.970 0.04 1.970 0.04 +M10 O9 MO3 SING 1.970 0.04 1.970 0.04 +M10 O11 MO3 DOUB 1.970 0.04 1.970 0.04 +M10 O12 MO1 SING 1.970 0.04 1.970 0.04 +M10 O12 MO3 SING 1.970 0.04 1.970 0.04 +M10 O4 MO1 SING 1.970 0.04 1.970 0.04 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -M10 MO2 O4 MO3 112.500 3.00 -M10 O1 MO1 O7 90.000 3.00 -M10 O1 MO1 O7 180.000 3.00 -M10 O1 MO1 O5 90.000 3.00 -M10 O1 MO1 O5 180.000 3.00 -M10 O1 MO1 O6 90.000 3.00 -M10 O1 MO1 O6 180.000 3.00 -M10 O1 MO1 O12 90.000 3.00 -M10 O1 MO1 O12 180.000 3.00 -M10 O1 MO1 O9 90.000 3.00 -M10 O1 MO1 O9 180.000 3.00 -M10 O7 MO1 O5 90.000 3.00 -M10 O7 MO1 O5 180.000 3.00 -M10 O7 MO1 O6 90.000 3.00 -M10 O7 MO1 O6 180.000 3.00 -M10 O7 MO1 O12 90.000 3.00 -M10 O7 MO1 O12 180.000 3.00 -M10 O7 MO1 O9 90.000 3.00 -M10 O7 MO1 O9 180.000 3.00 -M10 O5 MO1 O6 90.000 3.00 -M10 O5 MO1 O6 180.000 3.00 -M10 O5 MO1 O12 90.000 3.00 -M10 O5 MO1 O12 180.000 3.00 -M10 O5 MO1 O9 90.000 3.00 -M10 O5 MO1 O9 180.000 3.00 -M10 O6 MO1 O12 90.000 3.00 -M10 O6 MO1 O12 180.000 3.00 -M10 O6 MO1 O9 90.000 3.00 -M10 O6 MO1 O9 180.000 3.00 -M10 O12 MO1 O9 90.000 3.00 -M10 O12 MO1 O9 180.000 3.00 -M10 O2 MO2 O4 90.000 3.00 -M10 O2 MO2 O4 180.000 3.00 -M10 O2 MO2 O10 90.000 3.00 -M10 O2 MO2 O10 180.000 3.00 -M10 O2 MO2 O6 90.000 3.00 -M10 O2 MO2 O6 180.000 3.00 -M10 O2 MO2 O8 90.000 3.00 -M10 O2 MO2 O8 180.000 3.00 -M10 O2 MO2 O9 90.000 3.00 -M10 O2 MO2 O9 180.000 3.00 -M10 O4 MO2 O10 90.000 3.00 -M10 O4 MO2 O10 180.000 3.00 -M10 O4 MO2 O6 90.000 3.00 -M10 O4 MO2 O6 180.000 3.00 -M10 O4 MO2 O8 90.000 3.00 -M10 O4 MO2 O8 180.000 3.00 -M10 O4 MO2 O9 90.000 3.00 -M10 O4 MO2 O9 180.000 3.00 -M10 O10 MO2 O6 90.000 3.00 -M10 O10 MO2 O6 180.000 3.00 -M10 O10 MO2 O8 90.000 3.00 -M10 O10 MO2 O8 180.000 3.00 -M10 O10 MO2 O9 90.000 3.00 -M10 O10 MO2 O9 180.000 3.00 -M10 O6 MO2 O8 90.000 3.00 -M10 O6 MO2 O8 180.000 3.00 -M10 O6 MO2 O9 90.000 3.00 -M10 O6 MO2 O9 180.000 3.00 -M10 O8 MO2 O9 90.000 3.00 -M10 O8 MO2 O9 180.000 3.00 -M10 MO1 O6 MO2 112.500 3.00 -M10 O3 MO3 O4 90.000 3.00 -M10 O3 MO3 O4 180.000 3.00 -M10 O3 MO3 O13 90.000 3.00 -M10 O3 MO3 O13 180.000 3.00 -M10 O3 MO3 O9 90.000 3.00 -M10 O3 MO3 O9 180.000 3.00 -M10 O3 MO3 O11 90.000 3.00 -M10 O3 MO3 O11 180.000 3.00 -M10 O3 MO3 O12 90.000 3.00 -M10 O3 MO3 O12 180.000 3.00 -M10 O4 MO3 O13 90.000 3.00 -M10 O4 MO3 O13 180.000 3.00 -M10 O4 MO3 O9 90.000 3.00 -M10 O4 MO3 O9 180.000 3.00 -M10 O4 MO3 O11 90.000 3.00 -M10 O4 MO3 O11 180.000 3.00 -M10 O4 MO3 O12 90.000 3.00 -M10 O4 MO3 O12 180.000 3.00 -M10 O13 MO3 O9 90.000 3.00 -M10 O13 MO3 O9 180.000 3.00 -M10 O13 MO3 O11 90.000 3.00 -M10 O13 MO3 O11 180.000 3.00 -M10 O13 MO3 O12 90.000 3.00 -M10 O13 MO3 O12 180.000 3.00 -M10 O9 MO3 O11 90.000 3.00 -M10 O9 MO3 O11 180.000 3.00 -M10 O9 MO3 O12 90.000 3.00 -M10 O9 MO3 O12 180.000 3.00 -M10 O11 MO3 O12 90.000 3.00 -M10 O11 MO3 O12 180.000 3.00 -M10 MO2 O9 MO3 82.500 2.55 -M10 MO2 O9 MO1 82.500 2.55 -M10 MO3 O9 MO1 82.500 2.55 -M10 MO1 O12 MO3 112.500 3.00 +_acedrg_chem_comp_description_generator.comp_id +_acedrg_chem_comp_description_generator.program_name +_acedrg_chem_comp_description_generator.program_version +_acedrg_chem_comp_description_generator.descriptor +M10 acedrg 300 "dictionary generator" +M10 acedrg_database 12 "data source" loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -M10 other_tor_1 O2 MO2 O4 MO3 90.000 10.00 1 -M10 other_tor_2 O2 MO2 O6 MO1 90.000 10.00 1 -M10 other_tor_3 O1 MO1 O6 MO2 90.000 10.00 1 -M10 other_tor_4 O1 MO1 O12 MO3 90.000 10.00 1 -M10 other_tor_5 O3 MO3 O12 MO1 90.000 10.00 1 -M10 other_tor_6 O1 MO1 O6 MO2 90.000 10.00 1 -M10 other_tor_7 O2 MO2 O6 MO1 90.000 10.00 1 -M10 other_tor_8 O2 MO2 O9 MO3 180.000 10.00 1 -M10 other_tor_9 O1 MO1 O12 MO3 90.000 10.00 1 -M10 other_tor_10 O3 MO3 O12 MO1 90.000 10.00 1 -M10 other_tor_11 O3 MO3 O9 MO2 180.000 10.00 1 -M10 other_tor_12 O2 MO2 O4 MO3 90.000 10.00 1 -M10 other_tor_13 O2 MO2 O9 MO3 180.000 10.00 1 -M10 other_tor_14 O3 MO3 O9 MO2 180.000 10.00 1 -M10 other_tor_15 O3 MO3 O4 MO2 90.000 10.00 1 -M10 other_tor_16 O1 MO1 O9 MO2 180.000 10.00 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M10 servalcat 0.4.88 'optimization tool' diff --git a/m/M27.cif b/m/M27.cif index 2f186857fe..14b30d56e3 100644 --- a/m/M27.cif +++ b/m/M27.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M27 M27 'bis(mu2-oxo)-octaoxo-dimolybdenum (V' NON-POLYMER 12 12 . +M27 M27 "bis(mu2-oxo)-octaoxo-dimolybdenum (VI)" NON-POLYMER 1 0 . data_comp_M27 loop_ @@ -15,132 +15,56 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M27 O9 O O -1.000 0.000 0.001 -0.000 -M27 MO1 MO MO 0.000 -1.958 0.405 -0.000 -M27 O1 O O -1.000 -1.672 1.790 1.414 -M27 O7 O O -1.000 -3.917 0.812 -0.000 -M27 O6 O O -1.000 -1.672 1.790 -1.414 -M27 O5 O O2 0.000 -2.245 -0.979 -1.414 -M27 MO2 MO MO 0.000 -2.532 -2.364 -0.000 -M27 O2 O O2 0.000 -2.245 -0.979 1.414 -M27 O4 O O -1.000 -0.573 -2.770 -0.000 -M27 O8 O O -1.000 -4.490 -1.959 -0.000 -M27 O3 O O -1.000 -2.818 -3.749 -1.414 -M27 O10 O O -1.000 -2.818 -3.749 1.414 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -M27 O9 n/a MO1 START -M27 MO1 O9 O5 . -M27 O1 MO1 . . -M27 O7 MO1 . . -M27 O6 MO1 . . -M27 O5 MO1 MO2 . -M27 MO2 O5 O10 . -M27 O2 MO2 . . -M27 O4 MO2 . . -M27 O8 MO2 . . -M27 O3 MO2 . . -M27 O10 MO2 . END -M27 MO1 O2 . ADD +M27 MO1 MO MO 0 -1.354 0.005 0.041 +M27 O1 O O -2 -2.696 -0.470 -1.320 +M27 O7 O O -2 -1.494 1.849 0.719 +M27 MO2 MO MO 0 1.384 -0.001 0.015 +M27 O2 O O -2 0.005 0.711 -1.198 +M27 O4 O O -2 1.555 -1.931 0.372 +M27 O6 O O -2 -2.779 0.413 1.339 +M27 O8 O O -2 1.519 1.944 0.296 +M27 O3 O O -2 2.768 0.494 1.327 +M27 O5 O O -2 0.026 -0.687 1.266 +M27 O10 O O -2 2.668 -0.773 -1.264 +M27 O9 O O -2 -1.500 -1.846 0.701 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M27 O1 MO1 single 2.000 0.020 2.000 0.020 -M27 O6 MO1 single 2.000 0.020 2.000 0.020 -M27 O7 MO1 single 2.000 0.020 2.000 0.020 -M27 MO1 O2 single 2.000 0.020 2.000 0.020 -M27 MO1 O9 single 2.000 0.020 2.000 0.020 -M27 O5 MO1 single 2.000 0.020 2.000 0.020 -M27 O4 MO2 single 2.000 0.020 2.000 0.020 -M27 O8 MO2 single 2.000 0.020 2.000 0.020 -M27 O2 MO2 single 2.000 0.020 2.000 0.020 -M27 O3 MO2 single 2.000 0.020 2.000 0.020 -M27 MO2 O5 single 2.000 0.020 2.000 0.020 -M27 O10 MO2 single 2.000 0.020 2.000 0.020 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -M27 O9 MO1 O1 90.000 3.000 -M27 O9 MO1 O7 180.000 3.000 -M27 O9 MO1 O6 90.000 3.000 -M27 O9 MO1 O5 90.000 3.000 -M27 O9 MO1 O2 90.000 3.000 -M27 O1 MO1 O7 90.000 3.000 -M27 O1 MO1 O6 90.000 3.000 -M27 O7 MO1 O6 90.000 3.000 -M27 O1 MO1 O5 180.000 3.000 -M27 O7 MO1 O5 90.000 3.000 -M27 O6 MO1 O5 90.000 3.000 -M27 O1 MO1 O2 90.000 3.000 -M27 O7 MO1 O2 90.000 3.000 -M27 O6 MO1 O2 180.000 3.000 -M27 O5 MO1 O2 90.000 3.000 -M27 MO1 O5 MO2 90.000 3.000 -M27 O5 MO2 O2 90.000 3.000 -M27 O5 MO2 O4 90.000 3.000 -M27 O5 MO2 O8 90.000 3.000 -M27 O5 MO2 O3 90.000 3.000 -M27 O5 MO2 O10 180.000 3.000 -M27 O2 MO2 O4 90.000 3.000 -M27 O2 MO2 O8 90.000 3.000 -M27 O4 MO2 O8 180.000 3.000 -M27 O2 MO2 O3 180.000 3.000 -M27 O4 MO2 O3 90.000 3.000 -M27 O8 MO2 O3 90.000 3.000 -M27 O2 MO2 O10 90.000 3.000 -M27 O4 MO2 O10 90.000 3.000 -M27 O8 MO2 O10 90.000 3.000 -M27 O3 MO2 O10 90.000 3.000 -M27 MO2 O2 MO1 90.000 3.000 +M27 MO1 O1 SING 1.970 0.04 1.970 0.04 +M27 MO1 O6 SING 1.970 0.04 1.970 0.04 +M27 MO1 O7 SING 1.970 0.04 1.970 0.04 +M27 MO1 O2 SING 1.970 0.04 1.970 0.04 +M27 MO1 O9 SING 1.970 0.04 1.970 0.04 +M27 MO1 O5 SING 1.970 0.04 1.970 0.04 +M27 MO2 O4 SING 1.970 0.04 1.970 0.04 +M27 MO2 O8 SING 1.970 0.04 1.970 0.04 +M27 MO2 O2 SING 1.970 0.04 1.970 0.04 +M27 MO2 O3 SING 1.970 0.04 1.970 0.04 +M27 MO2 O5 SING 1.970 0.04 1.970 0.04 +M27 MO2 O10 SING 1.970 0.04 1.970 0.04 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -M27 var_1 MO2 O2 MO1 O5 0.000 20.000 3 -M27 var_2 MO2 O5 MO1 O2 0.000 20.000 3 -M27 var_3 MO1 O5 MO2 O2 0.000 20.000 3 -M27 var_4 MO1 O2 MO2 O5 0.000 20.000 3 +_acedrg_chem_comp_description_generator.comp_id +_acedrg_chem_comp_description_generator.program_name +_acedrg_chem_comp_description_generator.program_version +_acedrg_chem_comp_description_generator.descriptor +M27 acedrg 300 "dictionary generator" +M27 acedrg_database 12 "data source" loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -M27 chir_01 MO1 O9 O7 O1 cross4 O2 O5 O6 . . -M27 chir_02 MO2 O5 O10 O2 cross4 O4 O3 O8 . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +M27 servalcat 0.4.88 'optimization tool' diff --git a/m/MF4.cif b/m/MF4.cif index 754bd563e5..71c62bf931 100644 --- a/m/MF4.cif +++ b/m/MF4.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MF4 MF4 'TETRAFLUOROMAGNESATE(2-) ' NON-POLYMER 5 5 . +MF4 MF4 TETRAFLUOROMAGNESATE(2-) NON-POLYMER 1 0 . data_comp_MF4 loop_ @@ -15,41 +15,45 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MF4 F4 F F 0.000 0.000 0.000 0.000 -MF4 MG MG MG -2.000 -1.748 0.000 -0.387 -MF4 F1 F F 0.000 -2.147 -1.462 -1.339 -MF4 F2 F F 0.000 -2.147 1.462 -1.339 -MF4 F3 F F 0.000 -2.696 0.000 1.131 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -MF4 F4 n/a MG START -MF4 MG F4 F3 . -MF4 F1 MG . . -MF4 F2 MG . . -MF4 F3 MG . END +MF4 MG MG MG -2 77.599 54.148 -10.713 +MF4 F1 F F -1 78.002 53.026 -12.256 +MF4 F2 F F -1 77.316 56.063 -10.947 +MF4 F3 F F -1 79.504 54.462 -10.444 +MF4 F4 F F -1 77.479 53.354 -8.935 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MF4 F1 MG single 1.985 0.020 1.985 0.020 -MF4 F2 MG single 1.985 0.020 1.985 0.020 -MF4 F3 MG single 1.985 0.020 1.985 0.020 -MF4 MG F4 single 1.985 0.020 1.985 0.020 +MF4 MG F1 SING 1.95 0.05 1.95 0.05 +MF4 MG F2 SING 1.95 0.05 1.95 0.05 +MF4 MG F3 SING 1.95 0.05 1.95 0.05 +MF4 MG F4 SING 1.95 0.05 1.95 0.05 + +loop_ +_acedrg_chem_comp_description_generator.comp_id +_acedrg_chem_comp_description_generator.program_name +_acedrg_chem_comp_description_generator.program_version +_acedrg_chem_comp_description_generator.descriptor +MF4 acedrg 300 "dictionary generator" +MF4 acedrg_database 12 "data source" + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MF4 servalcat 0.4.88 'optimization tool' +MF4 metalCoord 0.1.47 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -58,19 +62,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MF4 F4 MG F1 90.000 3.000 -MF4 F4 MG F2 90.000 3.000 -MF4 F4 MG F3 90.000 3.000 -MF4 F1 MG F2 90.000 3.000 -MF4 F1 MG F3 90.000 3.000 -MF4 F2 MG F3 90.000 3.000 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -MF4 chir_01 MG F4 F1 F2 both +MF4 F1 MG F2 120.001 5.0 +MF4 F1 MG F3 90.0 5.0 +MF4 F1 MG F4 120.001 5.0 +MF4 F2 MG F3 90.0 5.0 +MF4 F2 MG F4 119.999 5.0 +MF4 F3 MG F4 90.0 5.0 diff --git a/n/NFE.cif b/n/NFE.cif index cbdcb02551..9cc3f5514f 100644 --- a/n/NFE.cif +++ b/n/NFE.cif @@ -7,28 +7,29 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFE NFE 'NI-FE ACTIVE CENTER ' NON-POLYMER 10 9 . +NFE NFE "NI-FE ACTIVE CENTER" NON-POLYMER 8 7 . data_comp_NFE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFE O2 O O 0.000 0.000 0.000 0.000 -NFE C2 C CSP 0.000 -1.146 -0.251 0.289 -NFE FE FE FE 0.000 -2.741 -0.601 0.694 -NFE S4 S S2 0.000 -2.058 -1.622 2.507 -NFE NI NI NI 0.000 -0.893 0.254 3.644 -NFE C1 C CSP 0.000 -3.451 -2.031 0.158 -NFE O1 O O 0.000 -3.960 -3.056 -0.228 -NFE S3 S S2 0.000 -3.424 0.417 -1.119 -NFE O3 O OH1 0.000 -2.876 1.813 -0.861 -NFE HO3 H H 0.000 -3.042 2.463 -1.518 +NFE NI NI NI NI 2.00 58.308 46.974 84.445 +NFE FE FE FE FE 7.00 57.765 49.185 85.959 +NFE C1 C1 C C -2 58.608 51.065 86.244 +NFE C2 C2 C C -2 55.881 49.926 86.440 +NFE S3 S3 S S1 -1 57.849 48.076 88.018 +NFE S4 S4 S S -2 56.370 47.353 85.544 +NFE O1 O1 O O 0 59.103 52.168 86.411 +NFE O2 O2 O O 0 54.777 50.360 86.721 +NFE O3 O3 O OH1 0 58.603 48.978 89.071 +NFE HO3 HO3 H H 0 58.029 49.393 89.555 loop_ _chem_comp_tree.comp_id @@ -36,35 +37,49 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -NFE O2 n/a C2 START -NFE C2 O2 FE . -NFE FE C2 S3 . -NFE S4 FE NI . -NFE NI S4 . . -NFE C1 FE O1 . -NFE O1 C1 . . -NFE S3 FE O3 . -NFE O3 S3 HO3 . -NFE HO3 O3 . END +NFE O2 n/a C2 START +NFE C2 O2 FE . +NFE FE C2 S3 . +NFE S4 FE NI . +NFE NI S4 . . +NFE C1 FE O1 . +NFE O1 C1 . . +NFE S3 FE O3 . +NFE O3 S3 HO3 . +NFE HO3 O3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFE C1 C(O) +NFE C2 C(O) +NFE S3 S(OH) +NFE S4 S +NFE O1 O(C) +NFE O2 O(C) +NFE O3 O(H)(S) +NFE HO3 H(OS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFE NI S4 single 2.400 0.020 2.400 0.020 -NFE C1 FE double 1.825 0.020 1.825 0.020 -NFE FE C2 double 1.825 0.020 1.825 0.020 -NFE S3 FE single 2.235 0.020 2.235 0.020 -NFE S4 FE single 2.235 0.020 2.235 0.020 -NFE O1 C1 double 1.130 0.020 1.130 0.020 -NFE C2 O2 double 1.130 0.020 1.130 0.020 -NFE O3 S3 single 1.734 0.020 1.734 0.020 -NFE HO3 O3 single 0.970 0.012 0.967 0.020 +NFE NI S4 SING n 2.260 0.04 2.260 0.04 +NFE FE C1 DOUB n 2.080 0.04 2.080 0.04 +NFE FE C2 DOUB n 2.080 0.04 2.080 0.04 +NFE FE S3 SING n 2.340 0.04 2.340 0.04 +NFE FE S4 SING n 2.340 0.04 2.340 0.04 +NFE C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFE C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFE S3 O3 SINGLE n 1.578 0.0200 1.578 0.0200 +NFE O3 HO3 SINGLE n 0.972 0.0180 0.858 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,45 +88,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFE O2 C2 FE 180.000 3.000 -NFE C2 FE S4 90.000 3.000 -NFE C2 FE C1 120.000 3.000 -NFE C2 FE S3 90.000 3.000 -NFE S4 FE C1 90.000 3.000 -NFE S4 FE S3 180.000 3.000 -NFE C1 FE S3 90.000 3.000 -NFE FE S4 NI 99.996 3.000 -NFE FE C1 O1 180.000 3.000 -NFE FE S3 O3 99.987 3.000 -NFE S3 O3 HO3 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFE var_1 O2 C2 FE S4 180.000 20.000 1 -NFE var_2 NI S4 FE C2 0.000 20.000 1 -NFE var_3 O1 C1 FE S4 180.000 20.000 1 -NFE var_4 O3 S3 FE C2 0.000 20.000 1 -NFE var_5 FE S3 O3 HO3 -179.960 20.000 1 +NFE FE C1 O1 180.00 5.0 +NFE FE C2 O2 180.00 5.0 +NFE FE S3 O3 109.47 5.0 +NFE S3 O3 HO3 109.471 3.00 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -NFE chir_01 FE S4 S3 C2 cross3 C1 . . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFE acedrg 300 "dictionary generator" +NFE acedrg_database 12 "data source" +NFE rdkit 2019.09.1 "Chemoinformatics tool" +NFE servalcat 0.4.88 'optimization tool' diff --git a/n/NFR.cif b/n/NFR.cif index a249961824..f4b3923278 100644 --- a/n/NFR.cif +++ b/n/NFR.cif @@ -7,28 +7,27 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFR NFR 'NI-FE REDUCED ACTIVE CENTER ' NON-POLYMER 10 8 . +NFR NFR "NI-FE REDUCED ACTIVE CENTER" NON-POLYMER 6 6 . data_comp_NFR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFR O1 O O 0.000 0.000 0.000 0.000 -NFR C1 C C1 0.000 -1.016 -0.391 -0.522 -NFR H1 H H 0.000 -0.967 -1.092 -1.338 -NFR FE FE FE 0.000 -2.737 0.245 0.108 -NFR NI NI NI 0.000 -1.958 -0.115 2.603 -NFR C3 C C1 0.000 -3.309 0.510 -1.727 -NFR H3 H H 0.000 -2.648 0.983 -2.434 -NFR O3 O O 0.000 -4.406 0.146 -2.076 -NFR C2 C CSP 0.000 -4.457 0.881 0.737 -NFR N2 N NS 0.000 -5.466 1.254 1.105 +NFR NI NI NI NI 0.00 55.989 47.081 84.871 +NFR FE FE FE FE 5.00 55.662 49.149 86.527 +NFR C3 C3 C C -2 56.143 50.807 86.916 +NFR C2 C2 C C -1 53.995 49.524 86.989 +NFR O3 O3 O O 0 56.475 51.950 87.183 +NFR N2 N2 N NSP 0 52.817 49.790 87.315 +NFR O1 O1 O O 0 56.253 48.319 89.338 +NFR C1 C1 C C -2 56.012 48.657 88.191 loop_ _chem_comp_tree.comp_id @@ -37,34 +36,43 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type NFR O1 n/a C1 START -NFR C1 O1 FE . -NFR H1 C1 . . -NFR FE C1 C2 . -NFR NI FE . . -NFR C3 FE O3 . -NFR H3 C3 . . -NFR O3 C3 . . -NFR C2 FE N2 . -NFR N2 C2 . END +NFR C1 O1 FE . +NFR H1 C1 . . +NFR FE C1 C2 . +NFR NI FE . . +NFR C3 FE O3 . +NFR H3 C3 . . +NFR O3 C3 . . +NFR C2 FE N2 . +NFR N2 C2 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +NFR C3 C(O) +NFR C2 C(N) +NFR O3 O(C) +NFR N2 N(C) +NFR O1 O(C) +NFR C1 C(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFR NI FE single 2.635 0.020 2.635 0.020 -NFR C3 FE single 1.900 0.020 1.900 0.020 -NFR C2 FE single 1.825 0.020 1.825 0.020 -NFR FE C1 single 1.900 0.020 1.900 0.020 -NFR O3 C3 double 1.220 0.020 1.220 0.020 -NFR H3 C3 single 1.082 0.013 0.975 0.010 -NFR N2 C2 triple 1.158 0.020 1.158 0.020 -NFR C1 O1 double 1.220 0.020 1.220 0.020 -NFR H1 C1 single 1.082 0.013 0.975 0.010 +NFR FE C3 SING n 1.77 0.03 1.77 0.03 +NFR FE C2 SING n 1.77 0.03 1.77 0.03 +NFR FE C1 SING n 1.77 0.03 1.77 0.03 +NFR C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +NFR C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 +NFR O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -73,54 +81,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFR O1 C1 H1 123.000 3.000 -NFR O1 C1 FE 120.000 3.000 -NFR H1 C1 FE 120.000 3.000 -NFR C1 FE NI 90.000 3.000 -NFR C1 FE C3 90.000 3.000 -NFR C1 FE C2 180.000 3.000 -NFR NI FE C3 180.000 3.000 -NFR NI FE C2 90.000 3.000 -NFR C3 FE C2 90.000 3.000 -NFR FE C3 H3 120.000 3.000 -NFR FE C3 O3 120.000 3.000 -NFR H3 C3 O3 123.000 3.000 -NFR FE C2 N2 180.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -NFR var_1 O1 C1 FE NI 0.000 20.000 1 -NFR var_2 H3 C3 FE C1 0.000 20.000 1 -NFR var_3 N2 C2 FE C1 180.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -NFR chir_01 FE C1 C2 NI cross2 +NFR FE C3 O3 180.00 5.0 +NFR FE C2 N2 180.00 5.0 +NFR FE C1 O1 180.00 5.0 +NFR C2 FE C3 90.0 5.0 +NFR C2 FE C1 90.0 5.0 +NFR C3 FE C1 90.0 5.0 loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -NFR plan-1 C3 0.020 -NFR plan-1 FE 0.020 -NFR plan-1 O3 0.020 -NFR plan-1 H3 0.020 -NFR plan-2 C1 0.020 -NFR plan-2 FE 0.020 -NFR plan-2 O1 0.020 -NFR plan-2 H1 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFR acedrg 300 'dictionary generator' +NFR 'acedrg_database' 12 'data source' +NFR rdkit 2019.09.1 'Chemoinformatics tool' +NFR servalcat 0.4.88 'optimization tool' +NFR metalCoord 0.1.47 'metal coordination analysis' diff --git a/o/OEC.cif b/o/OEC.cif index 05a5513e0c..e4927f14c8 100644 --- a/o/OEC.cif +++ b/o/OEC.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEC OEC 'OXYGEN EVOLVING SYSTEM ' NON-POLYMER 9 9 . +OEC OEC "OXYGEN EVOLVING SYSTEM" NON-POLYMER 1 0 . data_comp_OEC loop_ @@ -15,140 +15,54 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OEC MN4 MN MN 0.000 0.000 0.000 0.000 -OEC O4 O O 0.000 1.533 0.164 1.052 -OEC MN2 MN MN 0.000 1.279 0.447 2.953 -OEC MN3 MN MN 0.000 2.567 -1.399 1.430 -OEC O2 O O 0.000 2.273 -1.063 3.177 -OEC CA1 CA CA 0.000 3.448 1.786 0.707 -OEC O1 O O 0.000 2.777 1.384 3.063 -OEC O3 O O 0.000 4.099 -0.453 1.602 -OEC MN1 MN MN 0.000 3.822 -0.129 3.415 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -OEC MN4 n/a O4 START -OEC O4 MN4 CA1 . -OEC MN2 O4 . . -OEC MN3 O4 O2 . -OEC O2 MN3 . . -OEC CA1 O4 O3 . -OEC O1 CA1 . . -OEC O3 CA1 MN1 . -OEC MN1 O3 . END -OEC MN1 O1 . ADD -OEC MN1 O2 . ADD -OEC MN2 O1 . ADD -OEC MN2 O2 . ADD -OEC MN3 O3 . ADD +OEC MN1 MN MN 0 27.651 40.307 70.757 +OEC MN2 MN MN 0 26.960 39.500 67.929 +OEC MN3 MN MN 0 29.433 38.335 69.265 +OEC MN4 MN MN 0 29.679 38.410 65.970 +OEC O1 O O -2 27.353 41.260 68.944 +OEC O2 O O -2 27.421 38.540 69.704 +OEC O3 O O -2 29.643 40.164 70.211 +OEC O4 O O -2 29.004 39.490 67.602 +OEC CA1 CA CA 0 29.669 41.721 68.333 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OEC MN1 O1 single 1.890 0.020 1.890 0.020 -OEC MN1 O2 single 1.890 0.020 1.890 0.020 -OEC MN1 O3 single 1.890 0.020 1.890 0.020 -OEC MN2 O1 single 1.890 0.020 1.890 0.020 -OEC MN2 O2 single 1.890 0.020 1.890 0.020 -OEC MN2 O4 single 1.890 0.020 1.890 0.020 -OEC O2 MN3 single 1.890 0.020 1.890 0.020 -OEC MN3 O3 single 1.890 0.020 1.890 0.020 -OEC MN3 O4 single 1.890 0.020 1.890 0.020 -OEC O4 MN4 single 1.890 0.020 1.890 0.020 -OEC O1 CA1 single 2.320 0.020 2.320 0.020 -OEC O3 CA1 single 2.320 0.020 2.320 0.020 -OEC CA1 O4 single 2.320 0.020 2.320 0.020 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -OEC MN4 O4 MN2 120.000 3.000 -OEC MN4 O4 MN3 120.000 3.000 -OEC MN4 O4 CA1 120.000 3.000 -OEC MN2 O4 MN3 120.000 3.000 -OEC MN2 O4 CA1 120.000 3.000 -OEC MN3 O4 CA1 120.000 3.000 -OEC O4 MN2 O1 90.000 3.000 -OEC O4 MN2 O2 90.000 3.000 -OEC O1 MN2 O2 90.000 3.000 -OEC O4 MN3 O2 90.000 3.000 -OEC O4 MN3 O3 90.000 3.000 -OEC O2 MN3 O3 90.000 3.000 -OEC MN3 O2 MN1 120.000 3.000 -OEC MN3 O2 MN2 120.000 3.000 -OEC MN1 O2 MN2 120.000 3.000 -OEC O4 CA1 O1 72.000 3.000 -OEC O4 CA1 O3 144.000 3.000 -OEC O1 CA1 O3 72.000 3.000 -OEC CA1 O1 MN1 120.000 3.000 -OEC CA1 O1 MN2 120.000 3.000 -OEC MN1 O1 MN2 120.000 3.000 -OEC CA1 O3 MN1 120.000 3.000 -OEC CA1 O3 MN3 120.000 3.000 -OEC MN1 O3 MN3 120.000 3.000 -OEC O3 MN1 O1 90.000 3.000 -OEC O3 MN1 O2 90.000 3.000 -OEC O1 MN1 O2 90.000 3.000 +OEC MN1 O1 SING 2.070 0.04 2.070 0.04 +OEC MN1 O2 SING 2.070 0.04 2.070 0.04 +OEC MN1 O3 SING 2.070 0.04 2.070 0.04 +OEC MN2 O1 SING 2.070 0.04 2.070 0.04 +OEC MN2 O2 SING 2.070 0.04 2.070 0.04 +OEC MN2 O4 SING 2.070 0.04 2.070 0.04 +OEC MN3 O2 SING 2.070 0.04 2.070 0.04 +OEC MN3 O3 SING 2.070 0.04 2.070 0.04 +OEC MN3 O4 SING 2.070 0.04 2.070 0.04 +OEC MN4 O4 SING 2.070 0.04 2.070 0.04 +OEC O1 CA1 SING 2.440 0.04 2.440 0.04 +OEC O3 CA1 SING 2.440 0.04 2.440 0.04 +OEC O4 CA1 SING 2.440 0.04 2.440 0.04 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -OEC var_1 MN3 O4 MN2 O1 0.000 20.000 1 -OEC var_2 MN1 O1 MN2 O4 0.000 20.000 1 -OEC var_3 MN3 O2 MN2 O4 0.000 20.000 1 -OEC var_4 MN2 O4 MN3 O2 0.000 20.000 1 -OEC var_5 CA1 O3 MN3 O4 0.000 20.000 1 -OEC var_6 MN1 O2 MN3 O4 0.000 20.000 1 -OEC var_7 MN3 O4 CA1 O3 0.000 20.000 1 -OEC var_8 MN1 O1 CA1 O3 0.000 20.000 1 -OEC var_9 MN3 O3 CA1 O4 0.000 20.000 1 -OEC var_10 CA1 O3 MN1 O1 0.000 20.000 1 -OEC var_11 CA1 O1 MN1 O3 0.000 20.000 1 -OEC var_12 MN3 O2 MN1 O1 0.000 20.000 1 +_acedrg_chem_comp_description_generator.comp_id +_acedrg_chem_comp_description_generator.program_name +_acedrg_chem_comp_description_generator.program_version +_acedrg_chem_comp_description_generator.descriptor +OEC acedrg 300 "dictionary generator" +OEC acedrg_database 12 "data source" loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -OEC chir_01 O1 MN1 MN2 CA1 positiv . . . . . -OEC chir_02 O2 MN1 MN2 MN3 negativ . . . . . -OEC chir_03 O3 MN1 MN3 CA1 negativ . . . . . -OEC chir_04 O4 MN2 MN3 MN4 negativ . . . . . -OEC chir_05 MN1 O3 . O1 cross4 O2 . . . . -OEC chir_06 MN2 O4 . O1 cross4 O2 . . . . -OEC chir_07 MN3 O4 . O2 cross4 O3 . . . . -OEC chir_08 CA1 . . O4 cross5 O1 O3 . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OEC servalcat 0.4.88 'optimization tool' diff --git a/o/OFE.cif b/o/OFE.cif index f2c72c9e85..18bc92eb75 100644 --- a/o/OFE.cif +++ b/o/OFE.cif @@ -7,212 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OFE OFE ofe NON-POLYMER 1 1 '.' +OFE OFE "Iron(II) oxide" NON-POLYMER 1 0 . data_comp_OFE -_chem_comp.id OFE -_chem_comp.name "Iron(II) oxide" -_chem_comp.type non-polymer -_chem_comp.formula "Fe O" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "ferrous oxide" -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2011-05-20 -_chem_comp.pdbx_modified_date 2021-03-01 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 71.844 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code OFE -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 2YJJ -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -OFE FE FE FE FE 0 0 N N N N N N 4.412 -0.292 53.716 FE OFE 1 -OFE O O O O 0 1 N N N N N N 4.395 -0.253 51.482 O OFE 2 +OFE FE FE FE 0.00 4.4120 -0.2920 53.7160 +OFE O O O -2.00 4.3950 -0.2530 51.4820 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -OFE FE O DOUB N N 1 1.98 0.06 1.98 0.06 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -OFE SMILES ACDLabs 12.01 "[Fe]=O" -OFE SMILES_CANONICAL CACTVS 3.370 O=[Fe] -OFE SMILES CACTVS 3.370 O=[Fe] -OFE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 O=[Fe] -OFE SMILES "OpenEye OEToolkits" 1.7.2 O=[Fe] -OFE InChI InChI 1.03 InChI=1S/Fe.O -OFE InChIKey InChI 1.03 UQSXHKLRYXJYBZ-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -OFE "SYSTEMATIC NAME" ACDLabs 12.01 oxoiron -OFE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 oxidanylideneiron - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -OFE 'Create component' 2011-05-20 EBI -OFE 'Modify descriptor' 2011-06-04 RCSB -OFE 'Modify synonyms' 2021-03-01 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id OFE -_pdbx_chem_comp_synonyms.name "ferrous oxide" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id OFE -_pdbe_chem_comp_synonyms.name 'ferrous oxide' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -OFE FE Fe 3.000 0.000 1 -OFE O O 4.500 0.000 2 - -_pdbe_chem_comp_bond_depiction.comp_id OFE -_pdbe_chem_comp_bond_depiction.atom_id_1 FE -_pdbe_chem_comp_bond_depiction.atom_id_2 O -_pdbe_chem_comp_bond_depiction.value_order DOUBLE -_pdbe_chem_comp_bond_depiction.bond_dir NONE -_pdbe_chem_comp_bond_depiction.pdbx_ordinal 1 - -_pdbe_chem_comp_rdkit_properties.comp_id OFE -_pdbe_chem_comp_rdkit_properties.exactmw 71.930 -_pdbe_chem_comp_rdkit_properties.amw 71.844 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 20.679 -_pdbe_chem_comp_rdkit_properties.tpsa 17.070 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.121 -_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 -_pdbe_chem_comp_rdkit_properties.chi0v 1.866 -_pdbe_chem_comp_rdkit_properties.chi1v 0.595 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 0.762 -_pdbe_chem_comp_rdkit_properties.chi1n 0.144 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.319 -_pdbe_chem_comp_rdkit_properties.kappa1 2.319 -_pdbe_chem_comp_rdkit_properties.kappa2 1.319 -_pdbe_chem_comp_rdkit_properties.kappa3 1.450 -_pdbe_chem_comp_rdkit_properties.Phi 1.530 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -OFE UniChem PDBe OFE -OFE UniChem ChEBI 50820 -OFE UniChem eMolecules 504746 -OFE UniChem SureChEMBL SCHEMBL15261 -OFE UniChem PubChem 14945 -OFE UniChem ACTor 1332-37-2 -OFE UniChem ACTor 1345-25-1 -OFE UniChem ACTor 171544-35-7 -OFE UniChem Nikkaji J43.819G -OFE UniChem ChemicalBook CB6715199 - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -OFE FE 0.824 0.000 0.000 ETKDGv3 1 -OFE O -0.824 0.000 0.000 ETKDGv3 2 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OFE servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OFE FE O DOUB 1.99 0.07 1.99 0.07 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OFE acedrg 300 'dictionary generator' +OFE 'acedrg_database' 12 'data source' +OFE rdkit 2019.09.1 'Chemoinformatics tool' +OFE metalCoord 0.1.47 'metal coordination analysis' +OFE servalcat 0.4.88 'optimization tool' diff --git a/p/PBM.cif b/p/PBM.cif index 0e4f805d75..aec49e6bdd 100644 --- a/p/PBM.cif +++ b/p/PBM.cif @@ -7,31 +7,32 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PBM PBM 'TRIMETHYL LEAD ION ' NON-POLYMER 13 4 . +PBM PBM "TRIMETHYL LEAD ION" NON-POLYMER 12 3 . data_comp_PBM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PBM C3 C CH3 0.000 0.000 0.000 0.000 -PBM H31 H H 0.000 -0.521 -0.923 -0.348 -PBM H32 H H 0.000 -0.706 0.860 -0.073 -PBM H33 H H 0.000 0.769 0.285 -0.755 -PBM PB PB PB 1.000 0.923 0.009 1.987 -PBM C2 C CH3 0.000 0.936 -1.809 3.249 -PBM H23 H H 0.000 0.542 -1.541 4.258 -PBM H22 H H 0.000 1.994 -2.068 3.483 -PBM H21 H H 0.000 0.415 -2.731 2.901 -PBM C1 C CH3 0.000 1.942 1.814 2.668 -PBM H13 H H 0.000 3.000 1.555 2.902 -PBM H12 H H 0.000 1.549 2.082 3.677 -PBM H11 H H 0.000 1.935 2.730 2.031 +PBM PB PB PB PB 3.00 9.552 -17.064 13.432 +PBM C1 C1 C CH3 -1 10.496 -16.532 15.369 +PBM C2 C2 C CH3 -1 7.762 -18.355 13.675 +PBM C3 C3 C CH3 -1 10.481 -16.447 11.512 +PBM H11 H11 H H 0 9.824 -16.355 16.009 +PBM H12 H12 H H 0 11.033 -15.762 15.257 +PBM H13 H13 H H 0 11.033 -17.250 15.666 +PBM H21 H21 H H 0 6.981 -17.832 13.577 +PBM H22 H22 H H 0 7.772 -18.748 14.534 +PBM H23 H23 H H 0 7.772 -19.034 13.018 +PBM H31 H31 H H 0 9.803 -16.246 10.885 +PBM H32 H32 H H 0 11.017 -17.152 11.181 +PBM H33 H33 H H 0 11.017 -15.682 11.653 loop_ _chem_comp_tree.comp_id @@ -39,41 +40,59 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PBM C3 n/a PB START -PBM H31 C3 . . -PBM H32 C3 . . -PBM H33 C3 . . -PBM PB C3 C1 . -PBM C2 PB H21 . -PBM H23 C2 . . -PBM H22 C2 . . -PBM H21 C2 . . -PBM C1 PB H11 . -PBM H13 C1 . . -PBM H12 C1 . . -PBM H11 C1 . END +PBM C3 n/a PB START +PBM H31 C3 . . +PBM H32 C3 . . +PBM H33 C3 . . +PBM PB C3 C1 . +PBM C2 PB H21 . +PBM H23 C2 . . +PBM H22 C2 . . +PBM H21 C2 . . +PBM C1 PB H11 . +PBM H13 C1 . . +PBM H12 C1 . . +PBM H11 C1 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PBM C1 C(H)3 +PBM C2 C(H)3 +PBM C3 C(H)3 +PBM H11 H(CHH) +PBM H12 H(CHH) +PBM H13 H(CHH) +PBM H21 H(CHH) +PBM H22 H(CHH) +PBM H23 H(CHH) +PBM H31 H(CHH) +PBM H32 H(CHH) +PBM H33 H(CHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PBM C1 PB single 2.212 0.020 2.212 0.020 -PBM C2 PB single 2.212 0.020 2.212 0.020 -PBM PB C3 single 2.212 0.020 2.212 0.020 -PBM H11 C1 single 1.089 0.010 0.989 0.005 -PBM H12 C1 single 1.089 0.010 0.989 0.005 -PBM H13 C1 single 1.089 0.010 0.989 0.005 -PBM H21 C2 single 1.089 0.010 0.989 0.005 -PBM H22 C2 single 1.089 0.010 0.989 0.005 -PBM H23 C2 single 1.089 0.010 0.989 0.005 -PBM H31 C3 single 1.089 0.010 0.989 0.005 -PBM H32 C3 single 1.089 0.010 0.989 0.005 -PBM H33 C3 single 1.089 0.010 0.989 0.005 +PBM PB C1 SING n 2.220 0.04 2.220 0.04 +PBM PB C2 SING n 2.220 0.04 2.220 0.04 +PBM PB C3 SING n 2.220 0.04 2.220 0.04 +PBM C1 H11 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C1 H12 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C1 H13 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C2 H21 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C2 H22 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C2 H23 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C3 H31 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C3 H32 SINGLE n 1.092 0.0100 0.945 0.0129 +PBM C3 H33 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -82,53 +101,31 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PBM H31 C3 H32 109.470 3.000 -PBM H31 C3 H33 109.470 3.000 -PBM H32 C3 H33 109.470 3.000 -PBM H31 C3 PB 109.500 3.000 -PBM H32 C3 PB 109.500 3.000 -PBM H33 C3 PB 109.500 3.000 -PBM C3 PB C2 120.000 3.000 -PBM C3 PB C1 120.000 3.000 -PBM C2 PB C1 120.000 3.000 -PBM PB C2 H23 109.500 3.000 -PBM PB C2 H22 109.500 3.000 -PBM PB C2 H21 109.500 3.000 -PBM H23 C2 H22 109.470 3.000 -PBM H23 C2 H21 109.470 3.000 -PBM H22 C2 H21 109.470 3.000 -PBM PB C1 H13 109.500 3.000 -PBM PB C1 H12 109.500 3.000 -PBM PB C1 H11 109.500 3.000 -PBM H13 C1 H12 109.470 3.000 -PBM H13 C1 H11 109.470 3.000 -PBM H12 C1 H11 109.470 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -PBM var_1 H31 C3 PB C2 0.000 20.000 1 -PBM var_2 H23 C2 PB C3 0.000 20.000 1 -PBM var_3 H13 C1 PB C3 0.000 20.000 1 +PBM PB C1 H11 109.47 5.0 +PBM PB C1 H12 109.47 5.0 +PBM PB C1 H13 109.47 5.0 +PBM PB C2 H21 109.47 5.0 +PBM PB C2 H22 109.47 5.0 +PBM PB C2 H23 109.47 5.0 +PBM PB C3 H31 109.47 5.0 +PBM PB C3 H32 109.47 5.0 +PBM PB C3 H33 109.47 5.0 +PBM H11 C1 H12 109.471 3.00 +PBM H11 C1 H13 109.471 3.00 +PBM H12 C1 H13 109.471 3.00 +PBM H21 C2 H22 109.471 3.00 +PBM H21 C2 H23 109.471 3.00 +PBM H22 C2 H23 109.471 3.00 +PBM H31 C3 H32 109.471 3.00 +PBM H31 C3 H33 109.471 3.00 +PBM H32 C3 H33 109.471 3.00 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -PBM chir_01 PB . . C3 cross3 C2 C1 . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PBM acedrg 300 "dictionary generator" +PBM acedrg_database 12 "data source" +PBM rdkit 2019.09.1 "Chemoinformatics tool" +PBM servalcat 0.4.88 'optimization tool' diff --git a/p/PCL.cif b/p/PCL.cif index b175061ac0..7b60f5c783 100644 --- a/p/PCL.cif +++ b/p/PCL.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PCL PCL 'PLATINUM(II) DI-CHLORIDE ' NON-POLYMER 3 3 . +PCL PCL "PLATINUM(II) DI-CHLORIDE" NON-POLYMER 1 0 . data_comp_PCL loop_ @@ -15,51 +15,37 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCL CL2 CL CL 0.000 0.000 0.000 0.000 -PCL PT PT PT 0.000 -2.173 0.000 -0.921 -PCL CL1 CL CL 0.000 -4.346 0.000 -1.842 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -PCL CL2 n/a PT START -PCL PT CL2 CL1 . -PCL CL1 PT . END +PCL PT PT PT 0 0.702 -0.667 0.006 +PCL CL1 CL CL -1 0.248 0.711 -2.140 +PCL CL2 CL CL -1 -0.692 -0.200 2.138 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCL CL1 PT single 2.425 0.020 2.425 0.020 -PCL PT CL2 single 2.425 0.020 2.425 0.020 +PCL PT CL1 SING 2.590 0.04 2.590 0.04 +PCL PT CL2 SING 2.590 0.04 2.590 0.04 loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -PCL CL2 PT CL1 180.000 3.000 +_acedrg_chem_comp_description_generator.comp_id +_acedrg_chem_comp_description_generator.program_name +_acedrg_chem_comp_description_generator.program_version +_acedrg_chem_comp_description_generator.descriptor +PCL acedrg 300 "dictionary generator" +PCL acedrg_database 12 "data source" loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -PCL chir_01 PT CL2 CL1 . cross0 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PCL servalcat 0.4.88 'optimization tool' diff --git a/p/PLL.cif b/p/PLL.cif index d4657b7929..ca16e21145 100644 --- a/p/PLL.cif +++ b/p/PLL.cif @@ -7,27 +7,28 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PLL PLL 'Palladium(II) allyl complex ' NON-POLYMER 9 4 . +PLL PLL "Palladium(II) allyl complex" NON-POLYMER 8 3 . data_comp_PLL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PLL H19A H H 0.000 -1.309 0.993 1.419 -PLL C19 C CH2 0.000 -1.051 1.082 0.362 -PLL H19 H H 0.000 -0.818 2.124 0.132 -PLL C21 C CH1 0.000 -1.314 0.000 -0.688 -PLL H21 H H 0.000 -1.750 0.000 -1.697 -PLL PD PD PD 0.000 0.452 0.000 -0.014 -PLL C20 C CH2 0.000 -1.051 -1.082 0.362 -PLL H20A H H 0.000 -1.721 -0.936 1.212 -PLL H20 H H 0.000 -1.229 -2.067 -0.076 +PLL PD PD PD PD 3.00 -19.441 -38.905 7.221 +PLL C20 C20 C CH2 -1 -21.130 -37.856 7.961 +PLL C21 C21 C CH1 -1 -20.102 -37.157 8.589 +PLL C19 C19 C CH2 -1 -19.032 -37.923 9.046 +PLL H20 H20 H H 0 -21.679 -38.331 8.567 +PLL H20A H20A H H 0 -21.614 -37.311 7.360 +PLL H21 H21 H H 0 -19.796 -36.444 8.041 +PLL H19 H19 H H 0 -18.256 -37.393 9.146 +PLL H19A H19A H H 0 -19.245 -38.390 9.840 loop_ _chem_comp_tree.comp_id @@ -35,37 +36,51 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PLL H19A n/a C19 START -PLL C19 H19A PD . -PLL H19 C19 . . -PLL C21 C19 H21 . -PLL H21 C21 . . -PLL PD C19 C20 . -PLL C20 PD H20 . -PLL H20A C20 . . -PLL H20 C20 . END -PLL C20 C21 . ADD -PLL C21 PD . ADD +PLL H19A n/a C19 START +PLL C19 H19A PD . +PLL H19 C19 . . +PLL C21 C19 H21 . +PLL H21 C21 . . +PLL PD C19 C20 . +PLL C20 PD H20 . +PLL H20A C20 . . +PLL H20 C20 . END +PLL C20 C21 . ADD +PLL C21 PD . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PLL C20 C(CCH)(H)2 +PLL C21 C(CHH)2(H) +PLL C19 C(CCH)(H)2 +PLL H20 H(CCH) +PLL H20A H(CCH) +PLL H21 H(CCC) +PLL H19 H(CCH) +PLL H19A H(CCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PLL C20 C21 single 1.524 0.020 1.524 0.020 -PLL C21 C19 single 1.524 0.020 1.524 0.020 -PLL PD C19 single 1.890 0.020 1.890 0.020 -PLL C20 PD single 1.890 0.020 1.890 0.020 -PLL C21 PD single 1.890 0.020 1.890 0.020 -PLL H20 C20 single 1.089 0.010 0.989 0.005 -PLL H20A C20 single 1.089 0.010 0.989 0.005 -PLL H21 C21 single 1.089 0.010 0.989 0.005 -PLL H19 C19 single 1.089 0.010 0.989 0.005 -PLL C19 H19A single 1.089 0.010 0.989 0.005 +PLL PD C19 SING n 2.16 0.09 2.16 0.09 +PLL PD C20 SING n 2.16 0.09 2.16 0.09 +PLL PD C21 SING n 2.16 0.09 2.16 0.09 +PLL C20 C21 SINGLE n 1.383 0.0200 1.383 0.0200 +PLL C21 C19 SINGLE n 1.383 0.0200 1.383 0.0200 +PLL C20 H20 SINGLE n 1.092 0.0100 0.945 0.0129 +PLL C20 H20A SINGLE n 1.092 0.0100 0.945 0.0129 +PLL C21 H21 SINGLE n 1.092 0.0100 0.945 0.0129 +PLL C19 H19 SINGLE n 1.092 0.0100 0.945 0.0129 +PLL C19 H19A SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -74,27 +89,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PLL H19A C19 H19 107.900 3.000 -PLL H19A C19 C21 109.470 3.000 -PLL H19A C19 PD 109.500 3.000 -PLL H19 C19 C21 109.470 3.000 -PLL H19 C19 PD 109.500 3.000 -PLL C21 C19 PD 66.241 3.000 -PLL C19 C21 H21 108.340 3.000 -PLL C19 C21 C20 109.470 3.000 -PLL C19 C21 PD 66.206 3.000 -PLL C20 C21 PD 66.206 3.000 -PLL H21 C21 C20 108.340 3.000 -PLL H21 C21 PD 109.500 3.000 -PLL C19 PD C20 69.859 3.000 -PLL C19 PD C21 47.554 3.000 -PLL C20 PD C21 47.554 3.000 -PLL PD C20 H20A 109.500 3.000 -PLL PD C20 H20 109.500 3.000 -PLL PD C20 C21 66.241 3.000 -PLL H20A C20 H20 107.900 3.000 -PLL H20A C20 C21 109.470 3.000 -PLL H20 C20 C21 109.470 3.000 +PLL PD C19 C21 109.47 5.0 +PLL PD C19 H19 109.47 5.0 +PLL PD C19 H19A 109.47 5.0 +PLL PD C20 C21 109.47 5.0 +PLL PD C20 H20 109.47 5.0 +PLL PD C20 H20A 109.47 5.0 +PLL PD C21 C20 109.47 5.0 +PLL PD C21 C19 109.47 5.0 +PLL PD C21 H21 109.47 5.0 +PLL C21 C20 H20 109.471 3.00 +PLL C21 C20 H20A 109.471 3.00 +PLL H20 C20 H20A 109.471 3.00 +PLL C20 C21 C19 109.471 3.00 +PLL C20 C21 H21 109.471 3.00 +PLL C19 C21 H21 109.471 3.00 +PLL C21 C19 H19 109.471 3.00 +PLL C21 C19 H19A 109.471 3.00 +PLL H19 C19 H19A 109.471 3.00 +PLL C20 PD C21 47.591 5.0 +PLL C20 PD C19 84.852 5.0 +PLL C21 PD C19 47.82 5.0 loop_ _chem_comp_tor.comp_id @@ -106,10 +121,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PLL var_1 H19A C19 C21 C20 -45.495 20.000 3 -PLL var_2 H19A C19 PD C20 58.468 20.000 1 -PLL var_3 C19 PD C20 C21 50.659 20.000 1 -PLL var_4 PD C20 C21 C19 -63.705 20.000 3 +PLL sp3_sp3_1 H20 C20 C21 C19 -60.000 10.0 3 +PLL sp3_sp3_2 H19 C19 C21 C20 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -119,4 +132,15 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PLL chir_01 C21 C20 PD C19 positiv +PLL chir_1 C21 C20 C19 H21 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PLL acedrg 300 'dictionary generator' +PLL 'acedrg_database' 12 'data source' +PLL rdkit 2019.09.1 'Chemoinformatics tool' +PLL servalcat 0.4.88 'optimization tool' +PLL metalCoord 0.1.47 'metal coordination analysis' diff --git a/q/QPT.cif b/q/QPT.cif index 8706634a99..e9e604a272 100644 --- a/q/QPT.cif +++ b/q/QPT.cif @@ -7,79 +7,110 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QPT QPT '. ' NON-POLYMER 25 13 . +QPT QPT carboplatin NON-POLYMER 24 12 . data_comp_QPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QPT O3 O O 0.000 1.922 1.264 1.502 -QPT C2 C C 0.000 1.292 0.526 0.783 -QPT O2 O O2 0.000 1.673 0.313 -0.522 -QPT C3 C CT 0.000 0.054 -0.189 1.287 -QPT C7 C CH2 0.000 0.229 -1.718 1.295 -QPT H9 H H 0.000 -0.330 -2.226 0.508 -QPT H10 H H 0.000 1.269 -2.038 1.350 -QPT C6 C CH2 0.000 -0.488 -1.715 2.655 -QPT H7 H H 0.000 -0.058 -2.410 3.376 -QPT H8 H H 0.000 -1.573 -1.800 2.578 -QPT C5 C CH2 0.000 0.006 -0.270 2.823 -QPT H6 H H 0.000 -0.732 0.395 3.273 -QPT H5 H H 0.000 0.986 -0.195 3.295 -QPT C1 C C 0.000 -1.265 0.235 0.693 -QPT O4 O O 0.000 -2.094 0.806 1.361 -QPT O1 O O2 0.000 -1.498 -0.048 -0.633 -QPT PT1 PT PT 0.000 0.078 0.580 -1.740 -QPT N1 N NT3 1.000 0.270 -0.580 -3.467 -QPT H12 H H 0.000 -0.552 -0.468 -4.040 -QPT H4 H H 0.000 0.372 -1.551 -3.210 -QPT H3 H H 0.000 1.083 -0.283 -3.983 -QPT N2 N NT3 1.000 -0.135 2.600 -2.236 -QPT H11 H H 0.000 0.678 2.907 -2.749 -QPT H2 H H 0.000 -0.227 3.145 -1.394 -QPT H1 H H 0.000 -0.959 2.721 -2.807 +QPT PT1 PT1 PT PT 2.00 -3.131 -4.242 -1.535 +QPT N2 N2 N N33 0 -5.439 -4.238 -1.629 +QPT N1 N1 N N33 0 -3.257 -6.531 -1.822 +QPT O2 O2 O OC -1 -3.054 -3.276 0.529 +QPT O1 O1 O OC -1 -2.755 -2.260 -2.599 +QPT C1 C1 C C 0 -2.245 -1.439 -1.800 +QPT C2 C2 C C 0 -2.459 -2.174 0.456 +QPT C3 C3 C CT 0 -3.005 -1.114 -0.509 +QPT O4 O4 O O 0 -1.132 -0.892 -1.985 +QPT O3 O3 O O 0 -1.420 -1.906 1.105 +QPT C5 C5 C CH2 0 -2.963 0.372 -0.036 +QPT C6 C6 C CH2 0 -4.489 0.400 0.015 +QPT C7 C7 C CH2 0 -4.555 -0.983 -0.631 +QPT H1 H1 H H 0 -5.791 -3.975 -0.846 +QPT H2 H2 H H 0 -5.754 -5.059 -1.813 +QPT H11 H11 H H 0 -5.732 -3.679 -2.268 +QPT H3 H3 H H 0 -4.112 -6.807 -1.831 +QPT H4 H4 H H 0 -2.835 -6.961 -1.156 +QPT H12 H12 H H 0 -2.878 -6.778 -2.597 +QPT H5 H5 H H 0 -2.578 0.984 -0.691 +QPT H6 H6 H H 0 -2.539 0.498 0.833 +QPT H7 H7 H H 0 -4.885 1.105 -0.532 +QPT H8 H8 H H 0 -4.849 0.424 0.922 +QPT H9 H9 H H 0 -5.050 -1.638 -0.106 +QPT H10 H10 H H 0 -4.879 -0.974 -1.552 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QPT N2 N(H)3 +QPT N1 N(H)3 +QPT O2 O(CC[4]O) +QPT O1 O(CC[4]O) +QPT C1 C(C[4]C[4]2C)(O)2 +QPT C2 C(C[4]C[4]2C)(O)2 +QPT C3 C[4](C[4]C[4]HH)2(COO)2{2|H<1>} +QPT O4 O(CC[4]O) +QPT O3 O(CC[4]O) +QPT C5 C[4](C[4]C[4]CC)(C[4]C[4]HH)(H)2{2|H<1>} +QPT C6 C[4](C[4]C[4]HH)2(H)2{2|C<3>} +QPT C7 C[4](C[4]C[4]CC)(C[4]C[4]HH)(H)2{2|H<1>} +QPT H1 H(NHH) +QPT H2 H(NHH) +QPT H11 H(NHH) +QPT H3 H(NHH) +QPT H4 H(NHH) +QPT H12 H(NHH) +QPT H5 H(C[4]C[4]2H) +QPT H6 H(C[4]C[4]2H) +QPT H7 H(C[4]C[4]2H) +QPT H8 H(C[4]C[4]2H) +QPT H9 H(C[4]C[4]2H) +QPT H10 H(C[4]C[4]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QPT O3 C2 double 1.208 0.020 1.208 0.020 -QPT C2 O2 single 1.376 0.020 1.376 0.020 -QPT C2 C3 single 1.516 0.020 1.516 0.020 -QPT O2 PT1 single 2.025 0.020 2.025 0.020 -QPT C3 C7 single 1.539 0.020 1.539 0.020 -QPT C3 C5 single 1.539 0.020 1.539 0.020 -QPT C3 C1 single 1.508 0.020 1.508 0.020 -QPT C7 H9 single 1.089 0.010 0.989 0.005 -QPT C7 H10 single 1.089 0.010 0.989 0.005 -QPT C7 C6 single 1.537 0.020 1.537 0.020 -QPT C6 H7 single 1.089 0.010 0.989 0.005 -QPT C6 H8 single 1.089 0.010 0.989 0.005 -QPT C6 C5 single 1.537 0.020 1.537 0.020 -QPT C5 H6 single 1.089 0.010 0.989 0.005 -QPT C5 H5 single 1.089 0.010 0.989 0.005 -QPT C1 O4 double 1.208 0.020 1.208 0.020 -QPT C1 O1 single 1.375 0.020 1.375 0.020 -QPT O1 PT1 single 2.026 0.020 2.026 0.020 -QPT PT1 N1 single 2.089 0.020 2.089 0.020 -QPT PT1 N2 single 2.091 0.020 2.091 0.020 -QPT N1 H12 single 1.036 0.016 0.914 0.007 -QPT N1 H4 single 1.036 0.016 0.914 0.007 -QPT N1 H3 single 1.036 0.016 0.914 0.007 -QPT N2 H11 single 1.036 0.016 0.914 0.007 -QPT N2 H2 single 1.036 0.016 0.914 0.007 -QPT N2 H1 single 1.036 0.016 0.914 0.007 +QPT N2 PT1 SING n 2.310 0.04 2.310 0.04 +QPT PT1 N1 SING n 2.310 0.04 2.310 0.04 +QPT PT1 O2 SING n 2.280 0.04 2.280 0.04 +QPT PT1 O1 SING n 2.280 0.04 2.280 0.04 +QPT O1 C1 SINGLE n 1.250 0.0200 1.250 0.0200 +QPT O2 C2 SINGLE n 1.250 0.0200 1.250 0.0200 +QPT C1 C3 SINGLE n 1.528 0.0100 1.528 0.0100 +QPT C1 O4 DOUBLE n 1.250 0.0200 1.250 0.0200 +QPT C2 O3 DOUBLE n 1.250 0.0200 1.250 0.0200 +QPT C2 C3 SINGLE n 1.528 0.0100 1.528 0.0100 +QPT C3 C7 SINGLE n 1.553 0.0129 1.553 0.0129 +QPT C3 C5 SINGLE n 1.553 0.0129 1.553 0.0129 +QPT C5 C6 SINGLE n 1.529 0.0192 1.529 0.0192 +QPT C6 C7 SINGLE n 1.529 0.0192 1.529 0.0192 +QPT N2 H1 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N2 H2 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N2 H11 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N1 H3 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N1 H4 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT N1 H12 SINGLE n 1.018 0.0520 0.898 0.0200 +QPT C5 H5 SINGLE n 1.092 0.0100 0.975 0.0183 +QPT C5 H6 SINGLE n 1.092 0.0100 0.975 0.0183 +QPT C6 H7 SINGLE n 1.092 0.0100 0.976 0.0137 +QPT C6 H8 SINGLE n 1.092 0.0100 0.976 0.0137 +QPT C7 H9 SINGLE n 1.092 0.0100 0.975 0.0183 +QPT C7 H10 SINGLE n 1.092 0.0100 0.975 0.0183 loop_ _chem_comp_angle.comp_id @@ -88,56 +119,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QPT O3 C2 O2 120.972 3.000 -QPT O3 C2 C3 121.083 3.000 -QPT C2 O2 PT1 109.364 3.000 -QPT C2 C3 C7 112.194 3.000 -QPT C2 C3 C5 112.474 3.000 -QPT C2 C3 C1 116.773 3.000 -QPT O2 C2 C3 117.944 3.000 -QPT O2 PT1 O1 104.047 3.000 -QPT O2 PT1 N1 110.568 3.000 -QPT O2 PT1 N2 110.526 3.000 -QPT C3 C7 H9 113.636 3.000 -QPT C3 C7 H10 113.603 3.000 -QPT C3 C7 C6 87.102 3.000 -QPT C3 C5 C6 87.126 3.000 -QPT C3 C5 H6 113.619 3.000 -QPT C3 C5 H5 113.601 3.000 -QPT C3 C1 O4 120.965 3.000 -QPT C3 C1 O1 118.050 3.000 -QPT C7 C3 C5 86.945 3.000 -QPT C7 C3 C1 112.366 3.000 -QPT C7 C6 H7 113.620 3.000 -QPT C7 C6 H8 113.640 3.000 -QPT C7 C6 C5 87.071 3.000 -QPT H9 C7 H10 112.927 3.000 -QPT H9 C7 C6 113.576 3.000 -QPT H10 C7 C6 113.600 3.000 -QPT C6 C5 H6 113.631 3.000 -QPT C6 C5 H5 113.617 3.000 -QPT H7 C6 H8 112.895 3.000 -QPT H7 C6 C5 113.615 3.000 -QPT H8 C6 C5 113.608 3.000 -QPT C5 C3 C1 112.400 3.000 -QPT H6 C5 H5 112.871 3.000 -QPT C1 O1 PT1 109.340 3.000 -QPT O4 C1 O1 120.984 3.000 -QPT O1 PT1 N1 110.527 3.000 -QPT O1 PT1 N2 110.513 3.000 -QPT PT1 N1 H12 109.477 3.000 -QPT PT1 N1 H4 109.466 3.000 -QPT PT1 N1 H3 109.461 3.000 -QPT PT1 N2 H11 109.444 3.000 -QPT PT1 N2 H2 109.486 3.000 -QPT PT1 N2 H1 109.415 3.000 -QPT N1 PT1 N2 110.498 3.000 -QPT H12 N1 H4 109.530 3.000 -QPT H12 N1 H3 109.476 3.000 -QPT H4 N1 H3 109.418 3.000 -QPT H11 N2 H2 109.483 3.000 -QPT H11 N2 H1 109.490 3.000 -QPT H2 N2 H1 109.509 3.000 +QPT PT1 N2 H1 109.47 5.0 +QPT PT1 N2 H2 109.47 5.0 +QPT PT1 N2 H11 109.47 5.0 +QPT PT1 N1 H3 109.47 5.0 +QPT PT1 N1 H4 109.47 5.0 +QPT PT1 N1 H12 109.47 5.0 +QPT PT1 O2 C2 109.47 5.0 +QPT PT1 O1 C1 109.47 5.0 +QPT H1 N2 H2 107.512 3.00 +QPT H1 N2 H11 107.512 3.00 +QPT H2 N2 H11 107.512 3.00 +QPT H3 N1 H4 107.512 3.00 +QPT H3 N1 H12 107.512 3.00 +QPT H4 N1 H12 107.512 3.00 +QPT O1 C1 C3 117.786 2.79 +QPT O1 C1 O4 124.427 1.50 +QPT C3 C1 O4 117.786 2.79 +QPT O2 C2 O3 124.427 1.50 +QPT O2 C2 C3 117.786 2.79 +QPT O3 C2 C3 117.786 2.79 +QPT C1 C3 C2 105.692 3.00 +QPT C1 C3 C7 114.930 3.00 +QPT C1 C3 C5 114.930 3.00 +QPT C2 C3 C7 114.930 3.00 +QPT C2 C3 C5 114.930 3.00 +QPT C7 C3 C5 88.360 1.50 +QPT C3 C5 C6 89.121 1.50 +QPT C3 C5 H5 113.831 1.50 +QPT C3 C5 H6 113.831 1.50 +QPT C6 C5 H5 114.058 2.18 +QPT C6 C5 H6 114.058 2.18 +QPT H5 C5 H6 110.563 2.29 +QPT C5 C6 C7 90.082 1.70 +QPT C5 C6 H7 113.709 1.96 +QPT C5 C6 H8 113.709 1.96 +QPT C7 C6 H7 113.709 1.96 +QPT C7 C6 H8 113.709 1.96 +QPT H7 C6 H8 110.766 1.50 +QPT C3 C7 C6 89.121 1.50 +QPT C3 C7 H9 113.831 1.50 +QPT C3 C7 H10 113.831 1.50 +QPT C6 C7 H9 114.058 2.18 +QPT C6 C7 H10 114.058 2.18 +QPT H9 C7 H10 110.563 2.29 loop_ _chem_comp_tor.comp_id @@ -149,18 +174,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QPT var_1 O3 C2 O2 PT1 -129.830 20.000 3 -QPT var_2 O3 C2 C3 C1 112.072 20.000 3 -QPT var_10 C2 O2 PT1 O1 -33.160 20.000 3 -QPT var_4 C2 C3 C7 C6 138.558 20.000 3 -QPT var_3 C2 C3 C5 C6 -138.291 20.000 3 -QPT var_7 C2 C3 C1 O1 67.849 20.000 3 -QPT var_5 C3 C7 C6 C5 -25.528 20.000 3 -QPT var_6 C3 C5 C6 C7 25.535 20.000 3 -QPT var_8 C3 C1 O1 PT1 -50.170 20.000 3 -QPT var_9 C1 O1 PT1 N2 -85.505 20.000 3 -QPT var_11 O1 PT1 N1 H3 -177.319 20.000 3 -QPT var_12 O1 PT1 N2 H1 -62.694 20.000 3 +QPT sp3_sp3_1 C5 C6 C7 C3 -60.000 10.0 3 +QPT sp2_sp3_1 O1 C1 C3 C2 120.000 20.0 6 +QPT sp2_sp3_2 O2 C2 C3 C1 0.000 20.0 6 +QPT sp3_sp3_2 C1 C3 C7 C6 180.000 10.0 3 +QPT sp3_sp3_3 C1 C3 C5 C6 60.000 10.0 3 +QPT sp3_sp3_4 C3 C5 C6 C7 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -170,19 +189,38 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -QPT chir_01 C3 C2 C5 C1 negativ -QPT chir_02 PT1 O1 N1 N2 both +QPT chir_1 C3 C1 C2 C7 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -QPT plan-2 O3 0.020 -QPT plan-2 C2 0.020 -QPT plan-2 O2 0.020 -QPT plan-2 C3 0.020 -QPT plan-1 C3 0.020 QPT plan-1 C1 0.020 -QPT plan-1 O4 0.020 +QPT plan-1 C3 0.020 QPT plan-1 O1 0.020 +QPT plan-1 O4 0.020 +QPT plan-2 C2 0.020 +QPT plan-2 C3 0.020 +QPT plan-2 O2 0.020 +QPT plan-2 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +QPT ring-1 C3 NO +QPT ring-1 C5 NO +QPT ring-1 C6 NO +QPT ring-1 C7 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QPT acedrg 300 "dictionary generator" +QPT acedrg_database 12 "data source" +QPT rdkit 2019.09.1 "Chemoinformatics tool" +QPT servalcat 0.4.88 'optimization tool' diff --git a/r/R5B.cif b/r/R5B.cif index dfbd6cbd7b..25604acc6a 100644 --- a/r/R5B.cif +++ b/r/R5B.cif @@ -7,133 +7,134 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R5B R5B 'RUTHENIUM WIRE WC5 ' NON-POLYMER 115 54 . +R5B R5B "RUTHENIUM WIRE WC5" NON-POLYMER 114 53 . data_comp_R5B loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5B CM1 C CH3 0.000 0.057 0.037 -0.048 -R5B HM13 H H 0.000 -0.473 -0.290 -0.942 -R5B HM12 H H 0.000 -0.396 0.954 0.329 -R5B HM11 H H 0.000 1.103 0.221 -0.291 -R5B NNG N N 0.000 -0.028 -1.002 0.974 -R5B CM2 C CH3 0.000 1.201 -1.547 1.569 -R5B HM21 H H 0.000 1.471 -0.960 2.447 -R5B HM22 H H 0.000 1.034 -2.584 1.862 -R5B HM23 H H 0.000 2.009 -1.502 0.839 -R5B CNE C CR6 0.000 -1.281 -1.393 1.432 -R5B CND C CR16 0.000 -1.381 -2.368 2.392 -R5B HND H H 0.000 -0.486 -2.809 2.807 -R5B CNC C CR16 0.000 -2.607 -2.784 2.825 -R5B HNC H H 0.000 -2.624 -3.568 3.567 -R5B CNB C CR16 0.000 -3.807 -2.304 2.410 -R5B HNB H H 0.000 -4.737 -2.674 2.816 -R5B CNA C CR6 0.000 -3.780 -1.335 1.460 -R5B CNF C CR16 0.000 -2.524 -0.908 0.996 -R5B HNF H H 0.000 -2.514 -0.139 0.237 -R5B OL5 O O2 0.000 -4.911 -0.779 0.964 -R5B CL4 C CH2 0.000 -6.019 -1.396 1.611 -R5B HL51 H H 0.000 -5.979 -1.221 2.685 -R5B HL52 H H 0.000 -6.025 -2.468 1.418 -R5B CL3 C CH2 0.000 -7.284 -0.767 1.039 -R5B HL41 H H 0.000 -7.371 -0.936 -0.035 -R5B HL42 H H 0.000 -7.334 0.302 1.243 -R5B CL2 C CH2 0.000 -8.423 -1.479 1.762 -R5B HL31 H H 0.000 -8.339 -1.314 2.836 -R5B HL32 H H 0.000 -8.381 -2.549 1.555 -R5B CL1 C CH2 0.000 -9.735 -0.920 1.266 -R5B HL21 H H 0.000 -9.839 -1.095 0.195 -R5B HL22 H H 0.000 -9.788 0.151 1.464 -R5B CL0 C CH2 0.000 -10.857 -1.633 2.012 -R5B HL11 H H 0.000 -10.814 -1.413 3.079 -R5B HL12 H H 0.000 -10.797 -2.711 1.862 -R5B CAG C CR6 0.000 -12.139 -1.123 1.449 -R5B CAH C CR66 0.000 -12.905 -1.684 0.467 -R5B CAI C CR16 0.000 -12.468 -2.873 -0.196 -R5B HAJ H H 0.000 -11.549 -3.344 0.120 -R5B CAJ C CR16 0.000 -13.164 -3.416 -1.193 -R5B HAI H H 0.000 -12.797 -4.313 -1.667 -R5B CAF C CR16 0.000 -12.683 0.035 1.975 -R5B HAM H H 0.000 -12.130 0.547 2.755 -R5B CAE C CR16 0.000 -13.846 0.562 1.585 -R5B HAN H H 0.000 -14.202 1.423 2.137 -R5B NAD N NR6 0.000 -14.628 0.122 0.557 -R5B CAC C CR66 0.000 -14.132 -1.035 -0.046 -R5B RU RU RU 0.000 -16.381 0.659 -0.276 -R5B NAA N NR6 0.000 -16.043 -1.011 -1.386 -R5B CAB C CR66 0.000 -14.869 -1.624 -0.972 -R5B CAN C CR16 0.000 -16.637 -1.688 -2.434 -R5B HAE H H 0.000 -17.494 -1.213 -2.893 -R5B CAM C CR16 0.000 -16.262 -2.874 -2.943 -R5B HAF H H 0.000 -16.939 -3.382 -3.620 -R5B CA0 C CR16 0.000 -15.062 -3.474 -2.646 -R5B HAG H H 0.000 -14.694 -4.355 -3.149 -R5B CAK C CR66 0.000 -14.384 -2.837 -1.646 -R5B NBA N NT 0.000 -17.557 -0.331 1.161 -R5B CBB C CH2 0.000 -16.776 -1.357 1.816 -R5B HCK H H 0.000 -16.164 -0.879 2.581 -R5B HBB1 H H 0.000 -16.128 -1.816 1.068 -R5B CBC C CH2 0.000 -17.641 -2.418 2.452 -R5B HCJ H H 0.000 -17.330 -2.475 3.500 -R5B HBC1 H H 0.000 -17.392 -3.356 1.947 -R5B CBD C CH2 0.000 -19.093 -2.191 2.381 -R5B HCI H H 0.000 -19.298 -1.651 3.308 -R5B HBD0 H H 0.000 -19.499 -3.203 2.453 -R5B CBE C CH2 0.000 -19.649 -1.570 1.386 -R5B HBE0 H H 0.000 -20.237 -0.772 1.772 -R5B HCH H H 0.000 -20.279 -2.256 0.871 -R5B CBF C CH1 0.000 -18.644 -1.037 0.460 -R5B HBF H H 0.000 -18.152 -1.941 0.063 -R5B CBG C CH1 0.000 -19.121 -0.353 -0.737 -R5B HBG H H 0.000 -18.723 -1.026 -1.529 -R5B CBH C CH2 0.000 -20.565 -0.292 -1.129 -R5B HCE H H 0.000 -21.086 0.504 -0.607 -R5B HBH1 H H 0.000 -21.069 -1.234 -0.943 -R5B CBI C CH2 0.000 -20.560 0.000 -2.642 -R5B HCD H H 0.000 -21.592 0.115 -2.969 -R5B HBI1 H H 0.000 -20.111 -0.852 -3.151 -R5B CBJ C CH2 0.000 -19.786 1.248 -2.972 -R5B HCC H H 0.000 -20.319 2.101 -2.548 -R5B HBJ1 H H 0.000 -19.749 1.347 -4.058 -R5B CBK C CH2 0.000 -18.376 1.206 -2.418 -R5B HBK1 H H 0.000 -17.925 2.188 -2.561 -R5B HCB H H 0.000 -17.812 0.463 -2.981 -R5B NBL N NT 0.000 -18.357 0.865 -1.012 -R5B NCA N NT 0.000 -15.564 1.976 -1.694 -R5B CCB C CH2 0.000 -14.653 1.271 -2.571 -R5B HBK H H 0.000 -15.186 0.494 -3.117 -R5B HCB1 H H 0.000 -13.850 0.820 -1.992 -R5B CCC C CH2 0.000 -14.070 2.276 -3.555 -R5B HBJ H H 0.000 -14.898 2.704 -4.124 -R5B HCC1 H H 0.000 -13.407 1.733 -4.232 -R5B CCD C CH2 0.000 -13.303 3.376 -2.878 -R5B HBI H H 0.000 -12.969 4.098 -3.623 -R5B HCD1 H H 0.000 -12.437 2.955 -2.368 -R5B CCE C CH2 0.000 -14.206 4.073 -1.861 -R5B HCE1 H H 0.000 -15.004 4.608 -2.361 -R5B HBH H H 0.000 -13.636 4.763 -1.252 -R5B CCF C CH1 0.000 -14.786 3.008 -0.998 -R5B HCF H H 0.000 -13.886 2.450 -0.656 -R5B CCG C CH1 0.000 -15.391 3.451 0.264 -R5B HCG H H 0.000 -14.633 2.982 0.927 -R5B NCL N NT 0.000 -16.507 2.579 0.668 -R5B CCH C C1 0.000 -15.304 4.843 0.883 -R5B HBE H H 0.000 -15.214 5.773 0.334 -R5B CCI C C1 0.000 -15.367 4.710 2.438 -R5B HBD H H 0.000 -14.671 5.201 3.117 -R5B CCJ C CH2 0.000 -16.512 3.813 2.895 -R5B HBC H H 0.000 -17.443 4.368 2.754 -R5B HCJ1 H H 0.000 -16.369 3.610 3.959 -R5B CCK C CH2 0.000 -16.583 2.485 2.123 -R5B HCK1 H H 0.000 -17.526 2.023 2.410 -R5B HBB H H 0.000 -15.757 1.881 2.493 +R5B RU RU RU RU 6.00 12.639 13.204 24.221 +R5B CM2 CM2 C CH3 0 5.015 -0.712 25.780 +R5B NNG NNG N NH0 0 4.201 -0.596 24.558 +R5B CM1 CM1 C CH3 0 3.513 -1.828 24.138 +R5B CNE CNE C CR6 0 4.104 0.601 23.830 +R5B CNF CNF C CR16 0 4.856 1.750 24.176 +R5B CNA CNA C CR6 0 4.761 2.940 23.450 +R5B CNB CNB C CR16 0 3.903 3.027 22.371 +R5B CNC CNC C CR16 0 3.154 1.932 22.015 +R5B CND CND C CR16 0 3.235 0.743 22.715 +R5B OL5 OL5 O O 0 5.437 4.126 23.676 +R5B CL4 CL4 C CH2 0 6.338 4.297 24.794 +R5B CL3 CL3 C CH2 0 7.025 5.649 24.706 +R5B CL2 CL2 C CH2 0 8.476 5.650 24.210 +R5B CL1 CL1 C CH2 0 9.274 6.923 24.495 +R5B CL0 CL0 C CH2 0 10.705 6.960 23.950 +R5B CAK CAK C CR66 0 10.407 11.303 20.960 +R5B CAJ CAJ C CR16 0 9.834 10.006 20.891 +R5B CAB CAB C CR66 0 11.289 11.631 22.017 +R5B CAC CAC C CR66 0 11.595 10.627 23.028 +R5B CAH CAH C CR66 0 10.992 9.346 22.920 +R5B CAI CAI C CR16 0 10.103 9.079 21.821 +R5B CAG CAG C CR6 0 11.302 8.355 23.922 +R5B CA0 CA0 C CR16 0 10.129 12.284 20.002 +R5B CAF CAF C CR16 0 12.162 8.719 24.927 +R5B CAE CAE C CR16 0 12.720 10.005 24.934 +R5B NAD NAD N NRD6 -1 12.454 10.951 24.042 +R5B NAA NAA N NRD6 -1 11.846 12.870 22.132 +R5B CAN CAN C CR16 0 11.549 13.754 21.189 +R5B CAM CAM C CR16 0 10.699 13.504 20.105 +R5B NCL NCL N NRD6 -1 12.250 15.561 24.198 +R5B CCK CCK C CH2 0 12.569 16.641 23.217 +R5B CCJ CCJ C CH2 0 11.334 17.187 22.514 +R5B CCI CCI C CR16 0 10.031 16.881 23.138 +R5B CCG CCG C CH1 0 11.086 15.835 25.097 +R5B CCH CCH C CR16 0 9.891 16.259 24.297 +R5B CCF CCF C CH1 0 10.912 14.635 26.050 +R5B CCE CCE C CH2 0 9.997 14.898 27.240 +R5B CCD CCD C CH2 0 9.684 13.613 28.023 +R5B CCC CCC C CH2 0 9.147 12.518 27.109 +R5B CCB CCB C CH2 0 10.084 12.198 25.973 +R5B NCA NCA N NRD6 -1 10.601 13.393 25.234 +R5B NBL NBL N NRD6 -1 13.865 13.211 26.227 +R5B CBK CBK C CH2 0 13.638 12.473 27.518 +R5B CBJ CBJ C CH2 0 14.719 11.483 27.873 +R5B CBI CBI C CH2 0 15.857 11.436 26.862 +R5B CBG CBG C CH1 0 15.246 13.787 26.019 +R5B CBH CBH C CH2 0 16.350 12.836 26.478 +R5B CBF CBF C CH1 0 15.265 14.359 24.561 +R5B CBE CBE C CH2 0 16.520 15.137 24.171 +R5B CBD CBD C CH2 0 16.559 15.499 22.677 +R5B CBC CBC C CH2 0 16.311 14.280 21.797 +R5B CBB CBB C CH2 0 14.998 13.613 22.113 +R5B NBA NBA N NRD6 -1 14.805 13.308 23.561 +R5B HM23 HM23 H H 0 4.915 -1.587 26.195 +R5B HM22 HM22 H H 0 4.736 -0.039 26.426 +R5B HM21 HM21 H H 0 5.955 -0.581 25.562 +R5B HM13 HM13 H H 0 3.747 -2.581 24.710 +R5B HM12 HM12 H H 0 3.768 -2.052 23.225 +R5B HM11 HM11 H H 0 2.550 -1.697 24.181 +R5B HNF HNF H H 0 5.445 1.703 24.904 +R5B HNB HNB H H 0 3.834 3.833 21.882 +R5B HNC HNC H H 0 2.571 1.994 21.279 +R5B HND HND H H 0 2.705 0.019 22.437 +R5B HL51 HL51 H H 0 7.007 3.575 24.795 +R5B HL52 HL52 H H 0 5.831 4.240 25.634 +R5B HL41 HL41 H H 0 7.002 6.058 25.600 +R5B HL42 HL42 H H 0 6.498 6.227 24.112 +R5B HL31 HL31 H H 0 8.472 5.498 23.239 +R5B HL32 HL32 H H 0 8.953 4.894 24.620 +R5B HL21 HL21 H H 0 9.306 7.057 25.468 +R5B HL22 HL22 H H 0 8.779 7.688 24.127 +R5B HL11 HL11 H H 0 10.734 6.576 23.050 +R5B HL12 HL12 H H 0 11.252 6.370 24.511 +R5B HAI HAI H H 0 9.247 9.800 20.184 +R5B HAJ HAJ H H 0 9.711 8.233 21.736 +R5B HAG HAG H H 0 9.550 12.089 19.286 +R5B HAM HAM H H 0 12.385 8.097 25.600 +R5B HAN HAN H H 0 13.305 10.219 25.632 +R5B HAE HAE H H 0 11.946 14.593 21.243 +R5B HAF HAF H H 0 10.521 14.175 19.470 +R5B HBB HBB H H 0 13.190 16.277 22.556 +R5B HCK1 HCK1 H H 0 13.024 17.364 23.692 +R5B HBC HBC H H 0 11.309 16.842 21.600 +R5B HCJ1 HCJ1 H H 0 11.408 18.159 22.450 +R5B HBD HBD H H 0 9.239 17.144 22.689 +R5B HCG HCG H H 0 11.332 16.622 25.647 +R5B HBE HBE H H 0 9.016 16.087 24.620 +R5B HCF HCF H H 0 11.789 14.456 26.432 +R5B HBH HBH H H 0 9.154 15.298 26.927 +R5B HCE1 HCE1 H H 0 10.434 15.544 27.840 +R5B HBI HBI H H 0 9.019 13.814 28.717 +R5B HCD1 HCD1 H H 0 10.500 13.299 28.471 +R5B HBJ HBJ H H 0 8.306 12.788 26.744 +R5B HCC1 HCC1 H H 0 9.005 11.723 27.618 +R5B HBK HBK H H 0 9.634 11.640 25.339 +R5B HCB1 HCB1 H H 0 10.833 11.711 26.311 +R5B HCB HCB H H 0 12.801 12.015 27.455 +R5B HBK1 HBK1 H H 0 13.564 13.124 28.215 +R5B HCC HCC H H 0 14.323 10.617 27.942 +R5B HBJ1 HBJ1 H H 0 15.068 11.713 28.732 +R5B HCD HCD H H 0 15.554 10.970 26.052 +R5B HBI1 HBI1 H H 0 16.606 10.926 27.239 +R5B HBG HBG H H 0 15.274 14.561 26.631 +R5B HCE HCE H H 0 17.025 12.745 25.768 +R5B HBH1 HBH1 H H 0 16.797 13.238 27.257 +R5B HBF HBF H H 0 14.549 15.012 24.529 +R5B HCH HCH H H 0 17.319 14.606 24.387 +R5B HBE1 HBE1 H H 0 16.555 15.963 24.704 +R5B HCI HCI H H 0 17.437 15.883 22.463 +R5B HBD1 HBD1 H H 0 15.879 16.185 22.492 +R5B HCJ HCJ H H 0 17.015 13.646 21.917 +R5B HBC1 HBC1 H H 0 16.304 14.545 20.880 +R5B HCK HCK H H 0 14.931 12.792 21.626 +R5B HBB1 HBB1 H H 0 14.282 14.181 21.835 loop_ _chem_comp_tree.comp_id @@ -141,267 +142,387 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -R5B CM1 n/a NNG START -R5B HM13 CM1 . . -R5B HM12 CM1 . . -R5B HM11 CM1 . . -R5B NNG CM1 CNE . -R5B CM2 NNG HM23 . -R5B HM21 CM2 . . -R5B HM22 CM2 . . -R5B HM23 CM2 . . -R5B CNE NNG CND . -R5B CND CNE CNC . -R5B HND CND . . -R5B CNC CND CNB . -R5B HNC CNC . . -R5B CNB CNC CNA . -R5B HNB CNB . . -R5B CNA CNB OL5 . -R5B CNF CNA HNF . -R5B HNF CNF . . -R5B OL5 CNA CL4 . -R5B CL4 OL5 CL3 . -R5B HL51 CL4 . . -R5B HL52 CL4 . . -R5B CL3 CL4 CL2 . -R5B HL41 CL3 . . -R5B HL42 CL3 . . -R5B CL2 CL3 CL1 . -R5B HL31 CL2 . . -R5B HL32 CL2 . . -R5B CL1 CL2 CL0 . -R5B HL21 CL1 . . -R5B HL22 CL1 . . -R5B CL0 CL1 CAG . -R5B HL11 CL0 . . -R5B HL12 CL0 . . -R5B CAG CL0 CAF . -R5B CAH CAG CAI . -R5B CAI CAH CAJ . -R5B HAJ CAI . . -R5B CAJ CAI HAI . -R5B HAI CAJ . . -R5B CAF CAG CAE . -R5B HAM CAF . . -R5B CAE CAF NAD . -R5B HAN CAE . . -R5B NAD CAE RU . -R5B CAC NAD . . -R5B RU NAD NCA . -R5B NAA RU CAN . -R5B CAB NAA . . -R5B CAN NAA CAM . -R5B HAE CAN . . -R5B CAM CAN CA0 . -R5B HAF CAM . . -R5B CA0 CAM CAK . -R5B HAG CA0 . . -R5B CAK CA0 . . -R5B NBA RU CBF . -R5B CBB NBA CBC . -R5B HCK CBB . . -R5B HBB1 CBB . . -R5B CBC CBB CBD . -R5B HCJ CBC . . -R5B HBC1 CBC . . -R5B CBD CBC CBE . -R5B HCI CBD . . -R5B HBD0 CBD . . -R5B CBE CBD HCH . -R5B HBE0 CBE . . -R5B HCH CBE . . -R5B CBF NBA CBG . -R5B HBF CBF . . -R5B CBG CBF NBL . -R5B HBG CBG . . -R5B CBH CBG CBI . -R5B HCE CBH . . -R5B HBH1 CBH . . -R5B CBI CBH CBJ . -R5B HCD CBI . . -R5B HBI1 CBI . . -R5B CBJ CBI CBK . -R5B HCC CBJ . . -R5B HBJ1 CBJ . . -R5B CBK CBJ HCB . -R5B HBK1 CBK . . -R5B HCB CBK . . -R5B NBL CBG . . -R5B NCA RU CCF . -R5B CCB NCA CCC . -R5B HBK CCB . . -R5B HCB1 CCB . . -R5B CCC CCB CCD . -R5B HBJ CCC . . -R5B HCC1 CCC . . -R5B CCD CCC CCE . -R5B HBI CCD . . -R5B HCD1 CCD . . -R5B CCE CCD HBH . -R5B HCE1 CCE . . -R5B HBH CCE . . -R5B CCF NCA CCG . -R5B HCF CCF . . -R5B CCG CCF CCH . -R5B HCG CCG . . -R5B NCL CCG . . -R5B CCH CCG CCI . -R5B HBE CCH . . -R5B CCI CCH CCJ . -R5B HBD CCI . . -R5B CCJ CCI CCK . -R5B HBC CCJ . . -R5B HCJ1 CCJ . . -R5B CCK CCJ HBB . -R5B HCK1 CCK . . -R5B HBB CCK . END -R5B CNE CNF . ADD -R5B CAK CAJ . ADD -R5B CAK CAB . ADD -R5B CAB CAC . ADD -R5B CAC CAH . ADD -R5B RU NCL . ADD -R5B RU NBL . ADD -R5B NCL CCK . ADD -R5B CCF CCE . ADD -R5B NBL CBK . ADD -R5B CBF CBE . ADD +R5B CM1 n/a NNG START +R5B HM13 CM1 . . +R5B HM12 CM1 . . +R5B HM11 CM1 . . +R5B NNG CM1 CNE . +R5B CM2 NNG HM23 . +R5B HM21 CM2 . . +R5B HM22 CM2 . . +R5B HM23 CM2 . . +R5B CNE NNG CND . +R5B CND CNE CNC . +R5B HND CND . . +R5B CNC CND CNB . +R5B HNC CNC . . +R5B CNB CNC CNA . +R5B HNB CNB . . +R5B CNA CNB OL5 . +R5B CNF CNA HNF . +R5B HNF CNF . . +R5B OL5 CNA CL4 . +R5B CL4 OL5 CL3 . +R5B HL51 CL4 . . +R5B HL52 CL4 . . +R5B CL3 CL4 CL2 . +R5B HL41 CL3 . . +R5B HL42 CL3 . . +R5B CL2 CL3 CL1 . +R5B HL31 CL2 . . +R5B HL32 CL2 . . +R5B CL1 CL2 CL0 . +R5B HL21 CL1 . . +R5B HL22 CL1 . . +R5B CL0 CL1 CAG . +R5B HL11 CL0 . . +R5B HL12 CL0 . . +R5B CAG CL0 CAF . +R5B CAH CAG CAI . +R5B CAI CAH CAJ . +R5B HAJ CAI . . +R5B CAJ CAI HAI . +R5B HAI CAJ . . +R5B CAF CAG CAE . +R5B HAM CAF . . +R5B CAE CAF NAD . +R5B HAN CAE . . +R5B NAD CAE RU . +R5B CAC NAD . . +R5B RU NAD NCA . +R5B NAA RU CAN . +R5B CAB NAA . . +R5B CAN NAA CAM . +R5B HAE CAN . . +R5B CAM CAN CA0 . +R5B HAF CAM . . +R5B CA0 CAM CAK . +R5B HAG CA0 . . +R5B CAK CA0 . . +R5B NBA RU CBF . +R5B CBB NBA CBC . +R5B HCK CBB . . +R5B HBB1 CBB . . +R5B CBC CBB CBD . +R5B HCJ CBC . . +R5B HBC1 CBC . . +R5B CBD CBC CBE . +R5B HCI CBD . . +R5B HBD0 CBD . . +R5B CBE CBD HCH . +R5B HBE0 CBE . . +R5B HCH CBE . . +R5B CBF NBA CBG . +R5B HBF CBF . . +R5B CBG CBF NBL . +R5B HBG CBG . . +R5B CBH CBG CBI . +R5B HCE CBH . . +R5B HBH1 CBH . . +R5B CBI CBH CBJ . +R5B HCD CBI . . +R5B HBI1 CBI . . +R5B CBJ CBI CBK . +R5B HCC CBJ . . +R5B HBJ1 CBJ . . +R5B CBK CBJ HCB . +R5B HBK1 CBK . . +R5B HCB CBK . . +R5B NBL CBG . . +R5B NCA RU CCF . +R5B CCB NCA CCC . +R5B HBK CCB . . +R5B HCB1 CCB . . +R5B CCC CCB CCD . +R5B HBJ CCC . . +R5B HCC1 CCC . . +R5B CCD CCC CCE . +R5B HBI CCD . . +R5B HCD1 CCD . . +R5B CCE CCD HBH . +R5B HCE1 CCE . . +R5B HBH CCE . . +R5B CCF NCA CCG . +R5B HCF CCF . . +R5B CCG CCF CCH . +R5B HCG CCG . . +R5B NCL CCG . . +R5B CCH CCG CCI . +R5B HBE CCH . . +R5B CCI CCH CCJ . +R5B HBD CCI . . +R5B CCJ CCI CCK . +R5B HBC CCJ . . +R5B HCJ1 CCJ . . +R5B CCK CCJ HBB . +R5B HCK1 CCK . . +R5B HBB CCK . END +R5B CNE CNF . ADD +R5B CAK CAJ . ADD +R5B CAK CAB . ADD +R5B CAB CAC . ADD +R5B CAC CAH . ADD +R5B RU NCL . ADD +R5B RU NBL . ADD +R5B NCL CCK . ADD +R5B CCF CCE . ADD +R5B NBL CBK . ADD +R5B CBF CBE . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R5B CM2 C(NC[6a]C)(H)3 +R5B NNG N(C[6a]C[6a]2)(CH3)2 +R5B CM1 C(NC[6a]C)(H)3 +R5B CNE C[6a](C[6a]C[6a]H)2(NCC){1|C<3>,1|H<1>,1|O<2>} +R5B CNF C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R5B CNA C[6a](C[6a]C[6a]H)2(OC){1|C<3>,1|H<1>,1|N<3>} +R5B CNB C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +R5B CNC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|N<3>,1|O<2>} +R5B CND C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +R5B OL5 O(C[6a]C[6a]2)(CCHH) +R5B CL4 C(OC[6a])(CCHH)(H)2 +R5B CL3 C(CCHH)(CHHO)(H)2 +R5B CL2 C(CCHH)2(H)2 +R5B CL1 C(CC[6a]HH)(CCHH)(H)2 +R5B CL0 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 +R5B CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +R5B CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R5B CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +R5B CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +R5B CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +R5B CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R5B CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R5B CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +R5B CAF C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +R5B CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} +R5B NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R5B NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +R5B CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +R5B CAM C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R5B NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +R5B CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +R5B CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +R5B CCI C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +R5B CCG C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +R5B CCH C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +R5B CCF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +R5B CCE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +R5B CCD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5B CCC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5B CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5B NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +R5B NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R5B CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5B CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5B CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5B CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R5B CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R5B CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +R5B CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +R5B CBD C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +R5B CBC C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +R5B CBB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +R5B NBA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +R5B HM23 H(CHHN) +R5B HM22 H(CHHN) +R5B HM21 H(CHHN) +R5B HM13 H(CHHN) +R5B HM12 H(CHHN) +R5B HM11 H(CHHN) +R5B HNF H(C[6a]C[6a]2) +R5B HNB H(C[6a]C[6a]2) +R5B HNC H(C[6a]C[6a]2) +R5B HND H(C[6a]C[6a]2) +R5B HL51 H(CCHO) +R5B HL52 H(CCHO) +R5B HL41 H(CCCH) +R5B HL42 H(CCCH) +R5B HL31 H(CCCH) +R5B HL32 H(CCCH) +R5B HL21 H(CCCH) +R5B HL22 H(CCCH) +R5B HL11 H(CC[6a]CH) +R5B HL12 H(CC[6a]CH) +R5B HAI H(C[6a]C[6a,6a]C[6a]) +R5B HAJ H(C[6a]C[6a,6a]C[6a]) +R5B HAG H(C[6a]C[6a,6a]C[6a]) +R5B HAM H(C[6a]C[6a]2) +R5B HAN H(C[6a]C[6a]N[6a]) +R5B HAE H(C[6a]C[6a]N[6a]) +R5B HAF H(C[6a]C[6a]2) +R5B HBB H(C[6]C[6]N[6]H) +R5B HCK1 H(C[6]C[6]N[6]H) +R5B HBC H(C[6]C[6]2H) +R5B HCJ1 H(C[6]C[6]2H) +R5B HBD H(C[6]C[6]2) +R5B HCG H(C[6]C[6]2N[6]) +R5B HBE H(C[6]C[6]2) +R5B HCF H(C[6]C[6]2N[6]) +R5B HBH H(C[6]C[6]2H) +R5B HCE1 H(C[6]C[6]2H) +R5B HBI H(C[6]C[6]2H) +R5B HCD1 H(C[6]C[6]2H) +R5B HBJ H(C[6]C[6]2H) +R5B HCC1 H(C[6]C[6]2H) +R5B HBK H(C[6]C[6]N[6]H) +R5B HCB1 H(C[6]C[6]N[6]H) +R5B HCB H(C[6]C[6]N[6]H) +R5B HBK1 H(C[6]C[6]N[6]H) +R5B HCC H(C[6]C[6]2H) +R5B HBJ1 H(C[6]C[6]2H) +R5B HCD H(C[6]C[6]2H) +R5B HBI1 H(C[6]C[6]2H) +R5B HBG H(C[6]C[6]2N[6]) +R5B HCE H(C[6]C[6]2H) +R5B HBH1 H(C[6]C[6]2H) +R5B HBF H(C[6]C[6]2N[6]) +R5B HCH H(C[6]C[6]2H) +R5B HBE1 H(C[6]C[6]2H) +R5B HCI H(C[6]C[6]2H) +R5B HBD1 H(C[6]C[6]2H) +R5B HCJ H(C[6]C[6]2H) +R5B HBC1 H(C[6]C[6]2H) +R5B HCK H(C[6]C[6]N[6]H) +R5B HBB1 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5B CM2 NNG single 1.466 0.020 1.466 0.020 -R5B HM23 CM2 single 1.089 0.010 0.989 0.005 -R5B HM22 CM2 single 1.089 0.010 0.989 0.005 -R5B HM21 CM2 single 1.089 0.010 0.989 0.005 -R5B NNG CM1 single 1.465 0.020 1.465 0.020 -R5B CNE NNG single 1.397 0.020 1.397 0.020 -R5B HM13 CM1 single 1.089 0.010 0.989 0.005 -R5B HM12 CM1 single 1.089 0.010 0.989 0.005 -R5B HM11 CM1 single 1.089 0.010 0.989 0.005 -R5B CNE CNF single 1.388 0.020 1.388 0.020 -R5B CND CNE double 1.389 0.020 1.389 0.020 -R5B CNF CNA double 1.386 0.020 1.386 0.020 -R5B HNF CNF single 1.082 0.013 0.975 0.010 -R5B CNA CNB single 1.387 0.020 1.387 0.020 -R5B OL5 CNA single 1.359 0.020 1.359 0.020 -R5B CNB CNC double 1.383 0.020 1.383 0.020 -R5B HNB CNB single 1.082 0.013 0.975 0.010 -R5B CNC CND single 1.381 0.020 1.381 0.020 -R5B HNC CNC single 1.082 0.013 0.975 0.010 -R5B HND CND single 1.082 0.013 0.975 0.010 -R5B CL4 OL5 single 1.429 0.020 1.429 0.020 -R5B CL3 CL4 single 1.529 0.020 1.529 0.020 -R5B HL51 CL4 single 1.089 0.010 0.989 0.005 -R5B HL52 CL4 single 1.089 0.010 0.989 0.005 -R5B CL2 CL3 single 1.530 0.020 1.530 0.020 -R5B HL41 CL3 single 1.089 0.010 0.989 0.005 -R5B HL42 CL3 single 1.089 0.010 0.989 0.005 -R5B CL1 CL2 single 1.530 0.020 1.530 0.020 -R5B HL31 CL2 single 1.089 0.010 0.989 0.005 -R5B HL32 CL2 single 1.089 0.010 0.989 0.005 -R5B CL0 CL1 single 1.529 0.020 1.529 0.020 -R5B HL21 CL1 single 1.089 0.010 0.989 0.005 -R5B HL22 CL1 single 1.089 0.010 0.989 0.005 -R5B CAG CL0 single 1.505 0.020 1.505 0.020 -R5B HL11 CL0 single 1.089 0.010 0.989 0.005 -R5B HL12 CL0 single 1.089 0.010 0.989 0.005 -R5B CAK CAJ single 1.459 0.020 1.459 0.020 -R5B CAK CAB single 1.469 0.020 1.469 0.020 -R5B CAK CA0 double 1.389 0.020 1.389 0.020 -R5B CAJ CAI double 1.355 0.020 1.355 0.020 -R5B HAI CAJ single 1.082 0.013 0.975 0.010 -R5B CAB CAC double 1.323 0.020 1.323 0.020 -R5B CAB NAA single 1.396 0.020 1.396 0.020 -R5B CAC CAH single 1.470 0.020 1.470 0.020 -R5B CAC NAD single 1.397 0.020 1.397 0.020 -R5B CAI CAH single 1.458 0.020 1.458 0.020 -R5B CAH CAG double 1.389 0.020 1.389 0.020 -R5B HAJ CAI single 1.082 0.013 0.975 0.010 -R5B CAF CAG single 1.411 0.020 1.411 0.020 -R5B CA0 CAM single 1.411 0.020 1.411 0.020 -R5B HAG CA0 single 1.082 0.013 0.975 0.010 -R5B CAE CAF double 1.346 0.020 1.346 0.020 -R5B HAM CAF single 1.082 0.013 0.975 0.010 -R5B NAD CAE single 1.389 0.020 1.389 0.020 -R5B HAN CAE single 1.082 0.013 0.975 0.010 -R5B RU NAD single 2.030 0.020 2.030 0.020 -R5B CAN NAA single 1.388 0.020 1.388 0.020 -R5B NAA RU single 2.031 0.020 2.031 0.020 -R5B CAM CAN double 1.346 0.020 1.346 0.020 -R5B HAE CAN single 1.082 0.013 0.975 0.010 -R5B HAF CAM single 1.082 0.013 0.975 0.010 -R5B RU NCL single 2.122 0.020 2.122 0.020 -R5B NCA RU single 2.118 0.020 2.118 0.020 -R5B RU NBL single 2.123 0.020 2.123 0.020 -R5B NBA RU single 2.119 0.020 2.119 0.020 -R5B NCL CCK single 1.463 0.020 1.463 0.020 -R5B NCL CCG single 1.496 0.020 1.496 0.020 -R5B CCK CCJ single 1.536 0.020 1.536 0.020 -R5B HBB CCK single 1.089 0.010 0.989 0.005 -R5B HCK1 CCK single 1.089 0.010 0.989 0.005 -R5B CCJ CCI single 1.531 0.020 1.531 0.020 -R5B HBC CCJ single 1.089 0.010 0.989 0.005 -R5B HCJ1 CCJ single 1.089 0.010 0.989 0.005 -R5B CCI CCH double 1.542 0.020 1.542 0.020 -R5B HBD CCI single 1.082 0.013 0.975 0.010 -R5B CCH CCG single 1.520 0.020 1.520 0.020 -R5B CCG CCF single 1.489 0.020 1.489 0.020 -R5B HCG CCG single 1.089 0.010 0.989 0.005 -R5B HBE CCH single 1.082 0.013 0.975 0.010 -R5B CCF CCE single 1.521 0.020 1.521 0.020 -R5B CCF NCA single 1.493 0.020 1.493 0.020 -R5B HCF CCF single 1.089 0.010 0.989 0.005 -R5B CCE CCD single 1.543 0.020 1.543 0.020 -R5B HBH CCE single 1.089 0.010 0.989 0.005 -R5B HCE1 CCE single 1.089 0.010 0.989 0.005 -R5B CCD CCC single 1.530 0.020 1.530 0.020 -R5B HBI CCD single 1.089 0.010 0.989 0.005 -R5B HCD1 CCD single 1.089 0.010 0.989 0.005 -R5B CCC CCB single 1.534 0.020 1.534 0.020 -R5B HBJ CCC single 1.089 0.010 0.989 0.005 -R5B HCC1 CCC single 1.089 0.010 0.989 0.005 -R5B CCB NCA single 1.463 0.020 1.463 0.020 -R5B HBK CCB single 1.089 0.010 0.989 0.005 -R5B HCB1 CCB single 1.089 0.010 0.989 0.005 -R5B NBL CBK single 1.464 0.020 1.464 0.020 -R5B NBL CBG single 1.493 0.020 1.493 0.020 -R5B CBK CBJ single 1.534 0.020 1.534 0.020 -R5B HCB CBK single 1.089 0.010 0.989 0.005 -R5B HBK1 CBK single 1.089 0.010 0.989 0.005 -R5B CBJ CBI single 1.530 0.020 1.530 0.020 -R5B HCC CBJ single 1.089 0.010 0.989 0.005 -R5B HBJ1 CBJ single 1.089 0.010 0.989 0.005 -R5B CBI CBH single 1.541 0.020 1.541 0.020 -R5B HCD CBI single 1.089 0.010 0.989 0.005 -R5B HBI1 CBI single 1.089 0.010 0.989 0.005 -R5B CBH CBG single 1.520 0.020 1.520 0.020 -R5B CBG CBF single 1.491 0.020 1.491 0.020 -R5B HBG CBG single 1.089 0.010 0.989 0.005 -R5B HCE CBH single 1.089 0.010 0.989 0.005 -R5B HBH1 CBH single 1.089 0.010 0.989 0.005 -R5B CBF CBE single 1.503 0.020 1.503 0.020 -R5B CBF NBA single 1.499 0.020 1.499 0.020 -R5B HBF CBF single 1.089 0.010 0.989 0.005 -R5B CBE CBD single 1.324 0.020 1.324 0.020 -R5B HCH CBE single 1.089 0.010 0.989 0.005 -R5B CBD CBC single 1.502 0.020 1.502 0.020 -R5B HCI CBD single 1.089 0.010 0.989 0.005 -R5B CBC CBB single 1.526 0.020 1.526 0.020 -R5B HCJ CBC single 1.089 0.010 0.989 0.005 -R5B HBC1 CBC single 1.089 0.010 0.989 0.005 -R5B CBB NBA single 1.457 0.020 1.457 0.020 -R5B HCK CBB single 1.089 0.010 0.989 0.005 -R5B HBB1 CBB single 1.089 0.010 0.989 0.005 -R5B HBE0 CBE single 1.089 0.010 0.989 0.005 -R5B HBD0 CBD single 1.089 0.010 0.989 0.005 +R5B NAD RU SING n 2.07 0.06 2.07 0.06 +R5B NAA RU SING n 2.07 0.06 2.07 0.06 +R5B RU NCL SING n 2.07 0.06 2.07 0.06 +R5B RU NCA SING n 2.07 0.06 2.07 0.06 +R5B RU NBL SING n 2.07 0.06 2.07 0.06 +R5B RU NBA SING n 2.07 0.06 2.07 0.06 +R5B CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 +R5B NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 +R5B NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 +R5B CNE CNF DOUBLE y 1.405 0.0100 1.405 0.0100 +R5B CNE CND SINGLE y 1.405 0.0126 1.405 0.0126 +R5B CNF CNA SINGLE y 1.389 0.0100 1.389 0.0100 +R5B CNA CNB DOUBLE y 1.385 0.0121 1.385 0.0121 +R5B CNA OL5 SINGLE n 1.372 0.0112 1.372 0.0112 +R5B CNB CNC SINGLE y 1.379 0.0110 1.379 0.0110 +R5B CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 +R5B OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 +R5B CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 +R5B CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 +R5B CL2 CL1 SINGLE n 1.524 0.0119 1.524 0.0119 +R5B CL1 CL0 SINGLE n 1.527 0.0100 1.527 0.0100 +R5B CL0 CAG SINGLE n 1.510 0.0100 1.510 0.0100 +R5B CAK CAJ SINGLE y 1.430 0.0157 1.430 0.0157 +R5B CAK CAB SINGLE y 1.411 0.0106 1.411 0.0106 +R5B CAK CA0 DOUBLE y 1.402 0.0145 1.402 0.0145 +R5B CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 +R5B CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 +R5B CAB NAA SINGLE y 1.358 0.0123 1.358 0.0123 +R5B CAC CAH SINGLE y 1.413 0.0100 1.413 0.0100 +R5B CAC NAD SINGLE y 1.357 0.0117 1.357 0.0117 +R5B CAH CAI SINGLE y 1.434 0.0100 1.434 0.0100 +R5B CAH CAG DOUBLE y 1.437 0.0102 1.437 0.0102 +R5B CAG CAF SINGLE y 1.372 0.0129 1.372 0.0129 +R5B CA0 CAM SINGLE y 1.357 0.0130 1.357 0.0130 +R5B CAF CAE DOUBLE y 1.403 0.0100 1.403 0.0100 +R5B CAE NAD SINGLE y 1.325 0.0103 1.325 0.0103 +R5B NAA CAN SINGLE y 1.325 0.0104 1.325 0.0104 +R5B CAN CAM DOUBLE y 1.402 0.0103 1.402 0.0103 +R5B NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 +R5B NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 +R5B CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 +R5B CCJ CCI SINGLE n 1.457 0.0200 1.457 0.0200 +R5B CCI CCH DOUBLE n 1.321 0.0100 1.321 0.0100 +R5B CCG CCH SINGLE n 1.495 0.0100 1.495 0.0100 +R5B CCG CCF SINGLE n 1.532 0.0131 1.532 0.0131 +R5B CCF CCE SINGLE n 1.513 0.0111 1.513 0.0111 +R5B CCF NCA SINGLE n 1.467 0.0200 1.467 0.0200 +R5B CCE CCD SINGLE n 1.524 0.0198 1.524 0.0198 +R5B CCD CCC SINGLE n 1.518 0.0119 1.518 0.0119 +R5B CCC CCB SINGLE n 1.501 0.0100 1.501 0.0100 +R5B CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 +R5B NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 +R5B NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 +R5B CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 +R5B CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 +R5B CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 +R5B CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 +R5B CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 +R5B CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 +R5B CBF NBA SINGLE n 1.467 0.0200 1.467 0.0200 +R5B CBE CBD SINGLE n 1.524 0.0198 1.524 0.0198 +R5B CBD CBC SINGLE n 1.518 0.0119 1.518 0.0119 +R5B CBC CBB SINGLE n 1.501 0.0100 1.501 0.0100 +R5B CBB NBA SINGLE n 1.463 0.0200 1.463 0.0200 +R5B CM2 HM23 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM2 HM22 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM2 HM21 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM1 HM13 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM1 HM12 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CM1 HM11 SINGLE n 1.092 0.0100 0.973 0.0189 +R5B CNF HNF SINGLE n 1.085 0.0150 0.941 0.0160 +R5B CNB HNB SINGLE n 1.085 0.0150 0.945 0.0200 +R5B CNC HNC SINGLE n 1.085 0.0150 0.941 0.0137 +R5B CND HND SINGLE n 1.085 0.0150 0.942 0.0189 +R5B CL4 HL51 SINGLE n 1.092 0.0100 0.983 0.0200 +R5B CL4 HL52 SINGLE n 1.092 0.0100 0.983 0.0200 +R5B CL3 HL41 SINGLE n 1.092 0.0100 0.982 0.0161 +R5B CL3 HL42 SINGLE n 1.092 0.0100 0.982 0.0161 +R5B CL2 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 +R5B CL2 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 +R5B CL1 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 +R5B CL1 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 +R5B CL0 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 +R5B CL0 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 +R5B CAJ HAI SINGLE n 1.085 0.0150 0.942 0.0181 +R5B CAI HAJ SINGLE n 1.085 0.0150 0.937 0.0105 +R5B CA0 HAG SINGLE n 1.085 0.0150 0.941 0.0175 +R5B CAF HAM SINGLE n 1.085 0.0150 0.943 0.0169 +R5B CAE HAN SINGLE n 1.085 0.0150 0.948 0.0194 +R5B CAN HAE SINGLE n 1.085 0.0150 0.942 0.0200 +R5B CAM HAF SINGLE n 1.085 0.0150 0.941 0.0183 +R5B CCK HBB SINGLE n 1.092 0.0100 0.977 0.0200 +R5B CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 +R5B CCJ HBC SINGLE n 1.092 0.0100 0.977 0.0200 +R5B CCJ HCJ1 SINGLE n 1.092 0.0100 0.977 0.0200 +R5B CCI HBD SINGLE n 1.085 0.0150 0.947 0.0200 +R5B CCG HCG SINGLE n 1.092 0.0100 0.988 0.0200 +R5B CCH HBE SINGLE n 1.085 0.0150 0.948 0.0129 +R5B CCF HCF SINGLE n 1.092 0.0100 0.987 0.0177 +R5B CCE HBH SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CCE HCE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CCD HBI SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CCD HCD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CCC HBJ SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CCC HCC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CCB HBK SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CCB HCB1 SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CBK HCB SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CBK HBK1 SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CBJ HCC SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CBI HCD SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 +R5B CBH HCE SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 +R5B CBE HCH SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CBE HBE1 SINGLE n 1.092 0.0100 0.984 0.0100 +R5B CBD HCI SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CBD HBD1 SINGLE n 1.092 0.0100 0.982 0.0118 +R5B CBC HCJ SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CBC HBC1 SINGLE n 1.092 0.0100 0.955 0.0164 +R5B CBB HCK SINGLE n 1.092 0.0100 0.957 0.0111 +R5B CBB HBB1 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -410,253 +531,253 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R5B HM13 CM1 HM12 109.491 3.000 -R5B HM13 CM1 HM11 109.485 3.000 -R5B HM12 CM1 HM11 109.404 3.000 -R5B HM13 CM1 NNG 109.484 3.000 -R5B HM12 CM1 NNG 109.491 3.000 -R5B HM11 CM1 NNG 109.472 3.000 -R5B CM1 NNG CM2 120.027 3.000 -R5B CM1 NNG CNE 120.013 3.000 -R5B CM2 NNG CNE 119.960 3.000 -R5B NNG CM2 HM21 109.429 3.000 -R5B NNG CM2 HM22 109.493 3.000 -R5B NNG CM2 HM23 109.433 3.000 -R5B HM21 CM2 HM22 109.543 3.000 -R5B HM21 CM2 HM23 109.467 3.000 -R5B HM22 CM2 HM23 109.462 3.000 -R5B NNG CNE CND 120.066 3.000 -R5B NNG CNE CNF 120.003 3.000 -R5B CND CNE CNF 119.930 3.000 -R5B CNE CND HND 119.971 3.000 -R5B CNE CND CNC 120.082 3.000 -R5B HND CND CNC 119.947 3.000 -R5B CND CNC HNC 120.005 3.000 -R5B CND CNC CNB 120.054 3.000 -R5B HNC CNC CNB 119.940 3.000 -R5B CNC CNB HNB 119.899 3.000 -R5B CNC CNB CNA 120.120 3.000 -R5B HNB CNB CNA 119.980 3.000 -R5B CNB CNA CNF 119.971 3.000 -R5B CNB CNA OL5 120.005 3.000 -R5B CNF CNA OL5 120.024 3.000 -R5B CNA CNF HNF 120.102 3.000 -R5B CNA CNF CNE 119.839 3.000 -R5B HNF CNF CNE 120.057 3.000 -R5B CNA OL5 CL4 106.833 3.000 -R5B OL5 CL4 HL51 109.398 3.000 -R5B OL5 CL4 HL52 109.483 3.000 -R5B OL5 CL4 CL3 109.482 3.000 -R5B HL51 CL4 HL52 109.469 3.000 -R5B HL51 CL4 CL3 109.496 3.000 -R5B HL52 CL4 CL3 109.500 3.000 -R5B CL4 CL3 HL41 109.512 3.000 -R5B CL4 CL3 HL42 109.475 3.000 -R5B CL4 CL3 CL2 109.492 3.000 -R5B HL41 CL3 HL42 109.463 3.000 -R5B HL41 CL3 CL2 109.462 3.000 -R5B HL42 CL3 CL2 109.424 3.000 -R5B CL3 CL2 HL31 109.462 3.000 -R5B CL3 CL2 HL32 109.424 3.000 -R5B CL3 CL2 CL1 109.530 3.000 -R5B HL31 CL2 HL32 109.463 3.000 -R5B HL31 CL2 CL1 109.515 3.000 -R5B HL32 CL2 CL1 109.434 3.000 -R5B CL2 CL1 HL21 109.462 3.000 -R5B CL2 CL1 HL22 109.404 3.000 -R5B CL2 CL1 CL0 109.519 3.000 -R5B HL21 CL1 HL22 109.424 3.000 -R5B HL21 CL1 CL0 109.493 3.000 -R5B HL22 CL1 CL0 109.525 3.000 -R5B CL1 CL0 HL11 109.493 3.000 -R5B CL1 CL0 HL12 109.486 3.000 -R5B CL1 CL0 CAG 109.515 3.000 -R5B HL11 CL0 HL12 109.415 3.000 -R5B HL11 CL0 CAG 109.452 3.000 -R5B HL12 CL0 CAG 109.466 3.000 -R5B CL0 CAG CAH 120.265 3.000 -R5B CL0 CAG CAF 120.167 3.000 -R5B CAH CAG CAF 119.569 3.000 -R5B CAG CAH CAI 122.367 3.000 -R5B CAG CAH CAC 118.175 3.000 -R5B CAI CAH CAC 119.459 3.000 -R5B CAH CAI HAJ 119.963 3.000 -R5B CAH CAI CAJ 120.085 3.000 -R5B HAJ CAI CAJ 119.952 3.000 -R5B CAI CAJ HAI 120.063 3.000 -R5B CAI CAJ CAK 119.995 3.000 -R5B HAI CAJ CAK 119.943 3.000 -R5B CAG CAF HAM 119.197 3.000 -R5B CAG CAF CAE 121.807 3.000 -R5B HAM CAF CAE 118.996 3.000 -R5B CAF CAE HAN 119.237 3.000 -R5B CAF CAE NAD 121.441 3.000 -R5B HAN CAE NAD 119.322 3.000 -R5B CAE NAD CAC 119.469 3.000 -R5B CAE NAD RU 132.553 3.000 -R5B CAC NAD RU 107.978 3.000 -R5B NAD CAC CAB 119.963 3.000 -R5B NAD CAC CAH 119.536 3.000 -R5B CAB CAC CAH 120.501 3.000 -R5B NAD RU NAA 84.083 3.000 -R5B NAD RU NBA 94.792 3.000 -R5B NAD RU NCA 95.278 3.000 -R5B NAD RU NCL 92.939 3.000 -R5B NAD RU NBL 170.116 3.000 -R5B NAA RU NBA 94.290 3.000 -R5B NAA RU NCA 95.129 3.000 -R5B NBA RU NCA 166.857 3.000 -R5B NCL RU NBL 91.750 3.000 -R5B NAA RU NCL 170.533 3.000 -R5B NBA RU NCL 94.914 3.000 -R5B NCA RU NCL 76.157 3.000 -R5B NAA RU NBL 92.602 3.000 -R5B NBA RU NBL 76.130 3.000 -R5B NCA RU NBL 94.290 3.000 -R5B RU NAA CAB 107.966 3.000 -R5B RU NAA CAN 132.482 3.000 -R5B CAB NAA CAN 119.552 3.000 -R5B NAA CAB CAK 119.485 3.000 -R5B NAA CAB CAC 120.005 3.000 -R5B CAK CAB CAC 120.510 3.000 -R5B NAA CAN HAE 119.378 3.000 -R5B NAA CAN CAM 121.424 3.000 -R5B HAE CAN CAM 119.198 3.000 -R5B CAN CAM HAF 119.010 3.000 -R5B CAN CAM CA0 121.799 3.000 -R5B HAF CAM CA0 119.190 3.000 -R5B CAM CA0 HAG 120.185 3.000 -R5B CAM CA0 CAK 119.524 3.000 -R5B HAG CA0 CAK 120.291 3.000 -R5B CA0 CAK CAJ 122.334 3.000 -R5B CA0 CAK CAB 118.215 3.000 -R5B CAJ CAK CAB 119.451 3.000 -R5B RU NBA CBB 109.412 3.000 -R5B RU NBA CBF 104.244 3.000 -R5B CBB NBA CBF 103.987 3.000 -R5B NBA CBB HCK 109.056 3.000 -R5B NBA CBB HBB1 109.274 3.000 -R5B NBA CBB CBC 111.529 3.000 -R5B HCK CBB HBB1 108.908 3.000 -R5B HCK CBB CBC 108.926 3.000 -R5B HBB1 CBB CBC 109.107 3.000 -R5B CBB CBC HCJ 108.428 3.000 -R5B CBB CBC HBC1 108.576 3.000 -R5B CBB CBC CBD 114.704 3.000 -R5B HCJ CBC HBC1 107.946 3.000 -R5B HCJ CBC CBD 108.357 3.000 -R5B HBC1 CBC CBD 108.638 3.000 -R5B CBC CBD HCI 119.353 3.000 -R5B CBC CBD HBD0 109.470 3.000 -R5B CBC CBD CBE 120.538 3.000 -R5B HCI CBD HBD0 107.900 3.000 -R5B HCI CBD CBE 120.109 3.000 -R5B HBD0 CBD CBE 109.470 3.000 -R5B CBD CBE HBE0 109.470 3.000 -R5B CBD CBE HCH 123.770 3.000 -R5B CBD CBE CBF 113.368 3.000 -R5B HBE0 CBE HCH 107.900 3.000 -R5B HBE0 CBE CBF 109.470 3.000 -R5B HCH CBE CBF 122.862 3.000 -R5B NBA CBF HBF 107.676 3.000 -R5B NBA CBF CBG 111.869 3.000 -R5B NBA CBF CBE 104.365 3.000 -R5B HBF CBF CBG 107.178 3.000 -R5B HBF CBF CBE 107.651 3.000 -R5B CBG CBF CBE 117.678 3.000 -R5B CBF CBG HBG 105.586 3.000 -R5B CBF CBG CBH 118.203 3.000 -R5B CBF CBG NBL 112.289 3.000 -R5B HBG CBG CBH 105.851 3.000 -R5B HBG CBG NBL 105.879 3.000 -R5B CBH CBG NBL 108.121 3.000 -R5B CBG CBH HCE 109.626 3.000 -R5B CBG CBH HBH1 109.502 3.000 -R5B CBG CBH CBI 106.097 3.000 -R5B HCE CBH HBH1 111.156 3.000 -R5B HCE CBH CBI 110.197 3.000 -R5B HBH1 CBH CBI 110.132 3.000 -R5B CBH CBI HCD 109.363 3.000 -R5B CBH CBI HBI1 109.567 3.000 -R5B CBH CBI CBJ 109.754 3.000 -R5B HCD CBI HBI1 109.415 3.000 -R5B HCD CBI CBJ 109.316 3.000 -R5B HBI1 CBI CBJ 109.412 3.000 -R5B CBI CBJ HCC 109.092 3.000 -R5B CBI CBJ HBJ1 109.174 3.000 -R5B CBI CBJ CBK 111.288 3.000 -R5B HCC CBJ HBJ1 108.901 3.000 -R5B HCC CBJ CBK 109.100 3.000 -R5B HBJ1 CBJ CBK 109.250 3.000 -R5B CBJ CBK HBK1 109.728 3.000 -R5B CBJ CBK HCB 109.675 3.000 -R5B CBJ CBK NBL 108.415 3.000 -R5B HBK1 CBK HCB 109.812 3.000 -R5B HBK1 CBK NBL 109.578 3.000 -R5B HCB CBK NBL 109.611 3.000 -R5B CBG NBL RU 103.648 3.000 -R5B CBG NBL CBK 103.483 3.000 -R5B RU NBL CBK 108.831 3.000 -R5B RU NCA CCB 109.449 3.000 -R5B RU NCA CCF 104.086 3.000 -R5B CCB NCA CCF 103.403 3.000 -R5B NCA CCB HBK 109.528 3.000 -R5B NCA CCB HCB1 109.664 3.000 -R5B NCA CCB CCC 108.307 3.000 -R5B HBK CCB HCB1 109.858 3.000 -R5B HBK CCB CCC 109.702 3.000 -R5B HCB1 CCB CCC 109.758 3.000 -R5B CCB CCC HBJ 109.080 3.000 -R5B CCB CCC HCC1 109.187 3.000 -R5B CCB CCC CCD 111.554 3.000 -R5B HBJ CCC HCC1 108.783 3.000 -R5B HBJ CCC CCD 109.025 3.000 -R5B HCC1 CCC CCD 109.167 3.000 -R5B CCC CCD HBI 109.391 3.000 -R5B CCC CCD HCD1 109.410 3.000 -R5B CCC CCD CCE 109.749 3.000 -R5B HBI CCD HCD1 109.530 3.000 -R5B HBI CCD CCE 109.357 3.000 -R5B HCD1 CCD CCE 109.390 3.000 -R5B CCD CCE HCE1 110.081 3.000 -R5B CCD CCE HBH 110.157 3.000 -R5B CCD CCE CCF 105.645 3.000 -R5B HCE1 CCE HBH 111.326 3.000 -R5B HCE1 CCE CCF 109.706 3.000 -R5B HBH CCE CCF 109.770 3.000 -R5B NCA CCF HCF 106.076 3.000 -R5B NCA CCF CCG 112.374 3.000 -R5B NCA CCF CCE 107.485 3.000 -R5B HCF CCF CCG 105.612 3.000 -R5B HCF CCF CCE 105.941 3.000 -R5B CCG CCF CCE 118.476 3.000 -R5B CCF CCG HCG 105.818 3.000 -R5B CCF CCG NCL 111.869 3.000 -R5B CCF CCG CCH 118.290 3.000 -R5B HCG CCG NCL 106.046 3.000 -R5B HCG CCG CCH 106.115 3.000 -R5B NCL CCG CCH 107.870 3.000 -R5B CCG NCL RU 103.710 3.000 -R5B CCG NCL CCK 103.527 3.000 -R5B RU NCL CCK 109.117 3.000 -R5B CCG CCH HBE 109.694 3.000 -R5B CCG CCH CCI 105.908 3.000 -R5B HBE CCH CCI 110.203 3.000 -R5B CCH CCI HBD 109.454 3.000 -R5B CCH CCI CCJ 109.537 3.000 -R5B HBD CCI CCJ 109.368 3.000 -R5B CCI CCJ HBC 109.056 3.000 -R5B CCI CCJ HCJ1 109.191 3.000 -R5B CCI CCJ CCK 111.300 3.000 -R5B HBC CCJ HCJ1 108.942 3.000 -R5B HBC CCJ CCK 109.091 3.000 -R5B HCJ1 CCJ CCK 109.226 3.000 -R5B CCJ CCK HCK1 109.689 3.000 -R5B CCJ CCK HBB 109.569 3.000 -R5B CCJ CCK NCL 108.263 3.000 -R5B HCK1 CCK HBB 109.938 3.000 -R5B HCK1 CCK NCL 109.745 3.000 -R5B HBB CCK NCL 109.611 3.000 +R5B RU NAD CAC 121.4410 5.0 +R5B RU NAD CAE 121.4410 5.0 +R5B RU NAA CAB 121.2295 5.0 +R5B RU NAA CAN 121.2295 5.0 +R5B RU NCL CCK 109.47 5.0 +R5B RU NCL CCG 109.47 5.0 +R5B RU NCA CCF 109.47 5.0 +R5B RU NCA CCB 109.47 5.0 +R5B RU NBL CBK 109.47 5.0 +R5B RU NBL CBG 109.47 5.0 +R5B RU NBA CBF 109.47 5.0 +R5B RU NBA CBB 109.47 5.0 +R5B NNG CM2 HM23 109.603 1.50 +R5B NNG CM2 HM22 109.603 1.50 +R5B NNG CM2 HM21 109.603 1.50 +R5B HM23 CM2 HM22 109.349 2.63 +R5B HM23 CM2 HM21 109.349 2.63 +R5B HM22 CM2 HM21 109.349 2.63 +R5B CM2 NNG CM1 117.772 3.00 +R5B CM2 NNG CNE 121.114 1.50 +R5B CM1 NNG CNE 121.114 1.50 +R5B NNG CM1 HM13 109.603 1.50 +R5B NNG CM1 HM12 109.603 1.50 +R5B NNG CM1 HM11 109.603 1.50 +R5B HM13 CM1 HM12 109.349 2.63 +R5B HM13 CM1 HM11 109.349 2.63 +R5B HM12 CM1 HM11 109.349 2.63 +R5B NNG CNE CNF 120.863 1.50 +R5B NNG CNE CND 121.345 1.50 +R5B CNF CNE CND 117.792 1.50 +R5B CNE CNF CNA 120.025 1.50 +R5B CNE CNF HNF 119.499 1.50 +R5B CNA CNF HNF 120.476 1.50 +R5B CNF CNA CNB 120.701 1.50 +R5B CNF CNA OL5 118.898 3.00 +R5B CNB CNA OL5 120.402 3.00 +R5B CNA CNB CNC 119.561 1.50 +R5B CNA CNB HNB 120.159 1.50 +R5B CNC CNB HNB 120.280 1.50 +R5B CNB CNC CND 121.431 1.50 +R5B CNB CNC HNC 119.241 1.50 +R5B CND CNC HNC 119.328 1.50 +R5B CNE CND CNC 120.490 1.50 +R5B CNE CND HND 119.529 1.50 +R5B CNC CND HND 119.981 1.50 +R5B CNA OL5 CL4 118.039 1.50 +R5B OL5 CL4 CL3 108.096 3.00 +R5B OL5 CL4 HL51 109.949 1.50 +R5B OL5 CL4 HL52 109.949 1.50 +R5B CL3 CL4 HL51 110.112 1.50 +R5B CL3 CL4 HL52 110.112 1.50 +R5B HL51 CL4 HL52 108.429 1.50 +R5B CL4 CL3 CL2 113.160 3.00 +R5B CL4 CL3 HL41 108.920 1.50 +R5B CL4 CL3 HL42 108.920 1.50 +R5B CL2 CL3 HL41 108.918 1.50 +R5B CL2 CL3 HL42 108.918 1.50 +R5B HL41 CL3 HL42 107.780 1.50 +R5B CL3 CL2 CL1 114.412 3.00 +R5B CL3 CL2 HL31 108.850 1.50 +R5B CL3 CL2 HL32 108.850 1.50 +R5B CL1 CL2 HL31 108.566 1.50 +R5B CL1 CL2 HL32 108.566 1.50 +R5B HL31 CL2 HL32 107.566 1.82 +R5B CL2 CL1 CL0 113.614 2.15 +R5B CL2 CL1 HL21 108.817 1.50 +R5B CL2 CL1 HL22 108.817 1.50 +R5B CL0 CL1 HL21 109.132 1.50 +R5B CL0 CL1 HL22 109.132 1.50 +R5B HL21 CL1 HL22 107.589 2.31 +R5B CL1 CL0 CAG 115.409 3.00 +R5B CL1 CL0 HL11 108.607 2.79 +R5B CL1 CL0 HL12 108.607 2.79 +R5B CAG CL0 HL11 108.183 3.00 +R5B CAG CL0 HL12 108.183 3.00 +R5B HL11 CL0 HL12 107.721 3.00 +R5B CAJ CAK CAB 119.706 1.50 +R5B CAJ CAK CA0 122.906 1.50 +R5B CAB CAK CA0 117.387 1.50 +R5B CAK CAJ CAI 121.208 1.50 +R5B CAK CAJ HAI 119.178 1.50 +R5B CAI CAJ HAI 119.614 1.50 +R5B CAK CAB CAC 119.209 1.50 +R5B CAK CAB NAA 122.294 1.50 +R5B CAC CAB NAA 118.497 1.50 +R5B CAB CAC CAH 118.949 1.50 +R5B CAB CAC NAD 119.108 1.50 +R5B CAH CAC NAD 121.943 1.50 +R5B CAC CAH CAI 119.521 1.50 +R5B CAC CAH CAG 118.730 1.93 +R5B CAI CAH CAG 121.748 1.50 +R5B CAJ CAI CAH 121.406 1.50 +R5B CAJ CAI HAJ 119.527 1.50 +R5B CAH CAI HAJ 119.067 1.50 +R5B CL0 CAG CAH 120.799 2.21 +R5B CL0 CAG CAF 120.540 3.00 +R5B CAH CAG CAF 118.661 1.50 +R5B CAK CA0 CAM 119.906 1.50 +R5B CAK CA0 HAG 119.879 1.50 +R5B CAM CA0 HAG 120.215 1.50 +R5B CAG CAF CAE 119.498 1.50 +R5B CAG CAF HAM 119.803 1.50 +R5B CAE CAF HAM 120.699 1.50 +R5B CAF CAE NAD 124.049 1.50 +R5B CAF CAE HAN 118.133 1.50 +R5B NAD CAE HAN 117.817 1.50 +R5B CAC NAD CAE 117.118 1.50 +R5B CAB NAA CAN 117.541 1.50 +R5B NAA CAN CAM 124.025 1.50 +R5B NAA CAN HAE 117.783 1.50 +R5B CAM CAN HAE 118.192 1.50 +R5B CA0 CAM CAN 118.847 1.50 +R5B CA0 CAM HAF 120.684 1.50 +R5B CAN CAM HAF 120.469 1.50 +R5B CCK NCL CCG 111.133 2.52 +R5B NCL CCK CCJ 109.396 1.50 +R5B NCL CCK HBB 108.644 3.00 +R5B NCL CCK HCK1 108.644 3.00 +R5B CCJ CCK HBB 109.822 1.50 +R5B CCJ CCK HCK1 109.822 1.50 +R5B HBB CCK HCK1 108.110 1.50 +R5B CCK CCJ CCI 110.905 3.00 +R5B CCK CCJ HBC 109.796 1.50 +R5B CCK CCJ HCJ1 109.796 1.50 +R5B CCI CCJ HBC 109.138 2.11 +R5B CCI CCJ HCJ1 109.138 2.11 +R5B HBC CCJ HCJ1 107.785 1.50 +R5B CCJ CCI CCH 122.775 3.00 +R5B CCJ CCI HBD 118.914 1.50 +R5B CCH CCI HBD 118.311 3.00 +R5B NCL CCG CCH 113.561 3.00 +R5B NCL CCG CCF 109.378 3.00 +R5B NCL CCG HCG 108.335 2.43 +R5B CCH CCG CCF 111.831 3.00 +R5B CCH CCG HCG 108.545 2.95 +R5B CCF CCG HCG 108.654 1.87 +R5B CCI CCH CCG 122.933 2.58 +R5B CCI CCH HBE 118.761 3.00 +R5B CCG CCH HBE 118.306 2.82 +R5B CCG CCF CCE 112.583 3.00 +R5B CCG CCF NCA 109.378 3.00 +R5B CCG CCF HCF 109.196 1.50 +R5B CCE CCF NCA 111.943 3.00 +R5B CCE CCF HCF 108.939 1.69 +R5B NCA CCF HCF 108.335 2.43 +R5B CCF CCE CCD 111.291 3.00 +R5B CCF CCE HBH 109.153 1.50 +R5B CCF CCE HCE1 109.153 1.50 +R5B CCD CCE HBH 109.626 1.50 +R5B CCD CCE HCE1 109.626 1.50 +R5B HBH CCE HCE1 108.240 1.50 +R5B CCE CCD CCC 111.225 1.74 +R5B CCE CCD HBI 109.323 1.50 +R5B CCE CCD HCD1 109.323 1.50 +R5B CCC CCD HBI 109.593 1.50 +R5B CCC CCD HCD1 109.593 1.50 +R5B HBI CCD HCD1 108.037 1.50 +R5B CCD CCC CCB 110.773 2.04 +R5B CCD CCC HBJ 109.441 1.50 +R5B CCD CCC HCC1 109.441 1.50 +R5B CCB CCC HBJ 108.527 1.50 +R5B CCB CCC HCC1 108.527 1.50 +R5B HBJ CCC HCC1 107.996 1.76 +R5B CCC CCB NCA 111.177 1.81 +R5B CCC CCB HBK 109.642 1.50 +R5B CCC CCB HCB1 109.642 1.50 +R5B NCA CCB HBK 108.644 3.00 +R5B NCA CCB HCB1 108.644 3.00 +R5B HBK CCB HCB1 108.110 1.50 +R5B CCF NCA CCB 111.133 2.52 +R5B CBK NBL CBG 111.133 2.52 +R5B NBL CBK CBJ 111.177 1.81 +R5B NBL CBK HCB 108.644 3.00 +R5B NBL CBK HBK1 108.644 3.00 +R5B CBJ CBK HCB 109.642 1.50 +R5B CBJ CBK HBK1 109.642 1.50 +R5B HCB CBK HBK1 108.110 1.50 +R5B CBK CBJ CBI 110.773 2.04 +R5B CBK CBJ HCC 108.527 1.50 +R5B CBK CBJ HBJ1 108.527 1.50 +R5B CBI CBJ HCC 109.441 1.50 +R5B CBI CBJ HBJ1 109.441 1.50 +R5B HCC CBJ HBJ1 107.996 1.76 +R5B CBJ CBI CBH 111.225 1.74 +R5B CBJ CBI HCD 109.593 1.50 +R5B CBJ CBI HBI1 109.593 1.50 +R5B CBH CBI HCD 109.323 1.50 +R5B CBH CBI HBI1 109.323 1.50 +R5B HCD CBI HBI1 108.037 1.50 +R5B NBL CBG CBH 111.943 3.00 +R5B NBL CBG CBF 109.378 3.00 +R5B NBL CBG HBG 108.335 2.43 +R5B CBH CBG CBF 112.583 3.00 +R5B CBH CBG HBG 108.939 1.69 +R5B CBF CBG HBG 109.106 1.60 +R5B CBI CBH CBG 111.291 3.00 +R5B CBI CBH HCE 109.626 1.50 +R5B CBI CBH HBH1 109.626 1.50 +R5B CBG CBH HCE 109.153 1.50 +R5B CBG CBH HBH1 109.153 1.50 +R5B HCE CBH HBH1 108.240 1.50 +R5B CBG CBF CBE 112.583 3.00 +R5B CBG CBF NBA 109.378 3.00 +R5B CBG CBF HBF 109.106 1.60 +R5B CBE CBF NBA 111.943 3.00 +R5B CBE CBF HBF 108.939 1.69 +R5B NBA CBF HBF 108.335 2.43 +R5B CBF CBE CBD 111.291 3.00 +R5B CBF CBE HCH 109.153 1.50 +R5B CBF CBE HBE1 109.153 1.50 +R5B CBD CBE HCH 109.626 1.50 +R5B CBD CBE HBE1 109.626 1.50 +R5B HCH CBE HBE1 108.240 1.50 +R5B CBE CBD CBC 111.225 1.74 +R5B CBE CBD HCI 109.323 1.50 +R5B CBE CBD HBD1 109.323 1.50 +R5B CBC CBD HCI 109.593 1.50 +R5B CBC CBD HBD1 109.593 1.50 +R5B HCI CBD HBD1 108.037 1.50 +R5B CBD CBC CBB 110.773 2.04 +R5B CBD CBC HCJ 109.441 1.50 +R5B CBD CBC HBC1 109.441 1.50 +R5B CBB CBC HCJ 108.527 1.50 +R5B CBB CBC HBC1 108.527 1.50 +R5B HCJ CBC HBC1 107.996 1.76 +R5B CBC CBB NBA 111.177 1.81 +R5B CBC CBB HCK 109.642 1.50 +R5B CBC CBB HBB1 109.642 1.50 +R5B NBA CBB HCK 108.644 3.00 +R5B NBA CBB HBB1 108.644 3.00 +R5B HCK CBB HBB1 108.110 1.50 +R5B CBF NBA CBB 111.133 2.52 +R5B NAD RU NBA 90.003 2.689 +R5B NAD RU NAA 90.003 2.689 +R5B NAD RU NCL 180.0 3.121 +R5B NAD RU NCA 90.003 2.689 +R5B NAD RU NBL 90.003 2.689 +R5B NBA RU NAA 90.003 2.689 +R5B NBA RU NCL 90.003 2.689 +R5B NBA RU NCA 180.0 3.121 +R5B NBA RU NBL 90.003 2.689 +R5B NAA RU NCL 90.003 2.689 +R5B NAA RU NCA 90.003 2.689 +R5B NAA RU NBL 180.0 3.121 +R5B NCL RU NCA 90.003 2.689 +R5B NCL RU NBL 90.003 2.689 +R5B NCA RU NBL 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -668,70 +789,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R5B var_1 HM11 CM1 NNG CNE -179.952 20.000 3 -R5B var_2 CM1 NNG CM2 HM23 -29.987 20.000 3 -R5B var_3 CM1 NNG CNE CND -179.980 20.000 3 -R5B CONST_1 NNG CNE CNF CNA 179.718 0.000 0 -R5B CONST_2 NNG CNE CND CNC -179.980 0.000 0 -R5B CONST_3 CNE CND CNC CNB 0.000 0.000 0 -R5B CONST_4 CND CNC CNB CNA -0.020 0.000 0 -R5B CONST_5 CNC CNB CNA OL5 180.000 0.000 0 -R5B CONST_6 CNB CNA CNF CNE 0.538 0.000 0 -R5B var_4 CNB CNA OL5 CL4 0.028 20.000 3 -R5B var_5 CNA OL5 CL4 CL3 180.000 20.000 3 -R5B var_6 OL5 CL4 CL3 CL2 179.956 20.000 3 -R5B var_7 CL4 CL3 CL2 CL1 179.956 20.000 3 -R5B var_8 CL3 CL2 CL1 CL0 -179.972 20.000 3 -R5B var_9 CL2 CL1 CL0 CAG 180.000 20.000 3 -R5B var_10 CL1 CL0 CAG CAF -84.884 20.000 2 -R5B CONST_7 CL0 CAG CAH CAI -0.222 0.000 0 -R5B CONST_8 CAG CAH CAI CAJ -179.839 0.000 0 -R5B CONST_9 CAH CAI CAJ CAK -0.127 0.000 0 -R5B CONST_10 CL0 CAG CAF CAE -179.780 0.000 0 -R5B CONST_11 CAG CAF CAE NAD 0.194 0.000 0 -R5B CONST_12 CAF CAE NAD RU 179.296 0.000 0 -R5B CONST_13 CAE NAD CAC CAB -179.476 0.000 0 -R5B CONST_14 NAD CAC CAH CAG 0.028 0.000 0 -R5B var_11 CAE NAD RU NCA 84.841 20.000 3 -R5B var_12 NAD RU NCL CCG 47.800 20.000 3 -R5B var_13 NAD RU NBL CBG -23.260 20.000 3 -R5B CONST_15 NAD RU NAA CAN -179.500 0.000 0 -R5B CONST_16 RU NAA CAB CAK 179.674 0.000 0 -R5B CONST_17 NAA CAB CAC NAD -0.131 0.000 0 -R5B CONST_18 RU NAA CAN CAM -179.829 0.000 0 -R5B CONST_19 NAA CAN CAM CA0 0.093 0.000 0 -R5B CONST_20 CAN CAM CA0 CAK -0.141 0.000 0 -R5B CONST_21 CAM CA0 CAK CAJ 179.960 0.000 0 -R5B CONST_22 CA0 CAK CAJ CAI 179.862 0.000 0 -R5B CONST_23 CA0 CAK CAB NAA 0.244 0.000 0 -R5B var_14 NAD RU NBA CBF -129.691 20.000 3 -R5B var_15 RU NBA CBB CBC -162.157 20.000 3 -R5B var_16 NBA CBB CBC CBD 0.622 20.000 3 -R5B var_17 CBB CBC CBD CBE 28.341 20.000 3 -R5B var_18 CBC CBD CBE CBF -0.261 20.000 3 -R5B var_19 RU NBA CBF CBG -37.129 20.000 3 -R5B var_20 NBA CBF CBE CBD -53.101 20.000 3 -R5B var_21 NBA CBF CBG NBL -1.480 20.000 3 -R5B var_22 CBF CBG CBH CBI -163.099 20.000 3 -R5B var_23 CBG CBH CBI CBJ -54.854 20.000 3 -R5B var_24 CBH CBI CBJ CBK 51.654 20.000 3 -R5B var_25 CBI CBJ CBK NBL -59.133 20.000 3 -R5B var_26 CBF CBG NBL RU 39.180 20.000 3 -R5B var_27 CBG NBL CBK CBJ 68.207 20.000 3 -R5B var_28 NAD RU NCA CCF -45.405 20.000 3 -R5B var_29 RU NCA CCB CCC -178.752 20.000 3 -R5B var_30 NCA CCB CCC CCD 58.342 20.000 3 -R5B var_31 CCB CCC CCD CCE -51.152 20.000 3 -R5B var_32 CCC CCD CCE CCF 55.202 20.000 3 -R5B var_33 RU NCA CCF CCG -37.306 20.000 3 -R5B var_34 NCA CCF CCE CCD -69.049 20.000 3 -R5B var_35 NCA CCF CCG CCH -127.471 20.000 3 -R5B var_36 CCF CCG NCL RU 38.975 20.000 3 -R5B var_37 CCG NCL CCK CCJ 68.208 20.000 3 -R5B var_38 CCF CCG CCH CCI -163.418 20.000 3 -R5B var_39 CCG CCH CCI CCJ -55.420 20.000 3 -R5B var_40 CCH CCI CCJ CCK 52.026 20.000 3 -R5B var_41 CCI CCJ CCK NCL -59.229 20.000 3 +R5B sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R5B sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R5B sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R5B sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R5B sp3_sp3_4 CAG CL0 CL1 CL2 180.000 10.0 3 +R5B sp2_sp3_2 CAH CAG CL0 CL1 -90.000 20.0 6 +R5B const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R5B const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R5B const_2 CAM CA0 CAK CAJ 180.000 0.0 1 +R5B const_3 CAH CAI CAJ CAK 0.000 0.0 1 +R5B const_4 CAK CAB CAC CAH 0.000 0.0 1 +R5B const_5 CAK CAB NAA CAN 0.000 0.0 1 +R5B const_6 CAB CAC CAH CAI 0.000 0.0 1 +R5B const_7 CAB CAC NAD CAE 180.000 0.0 1 +R5B const_8 CAC CAH CAI CAJ 0.000 0.0 1 +R5B const_9 CL0 CAG CAH CAC 180.000 0.0 1 +R5B sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R5B sp2_sp2_1 CNF CNE NNG CM2 180.000 5.0 2 +R5B const_10 CAE CAF CAG CL0 180.000 0.0 1 +R5B const_11 CAK CA0 CAM CAN 0.000 0.0 1 +R5B const_12 NAD CAE CAF CAG 0.000 0.0 1 +R5B const_13 CAF CAE NAD CAC 0.000 0.0 1 +R5B const_14 CAM CAN NAA CAB 0.000 0.0 1 +R5B const_15 CA0 CAM CAN NAA 0.000 0.0 1 +R5B sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R5B sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R5B sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R5B sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R5B sp2_sp2_2 CCG CCH CCI CCJ 0.000 5.0 1 +R5B sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R5B sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R5B sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R5B sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R5B sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R5B sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R5B sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R5B sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R5B const_16 NNG CNE CNF CNA 180.000 0.0 1 +R5B const_17 CNC CND CNE NNG 180.000 0.0 1 +R5B sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R5B sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R5B sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R5B sp3_sp3_12 CBH CBI CBJ CBK 60.000 10.0 3 +R5B sp3_sp3_13 CBG CBH CBI CBJ -60.000 10.0 3 +R5B sp3_sp3_14 NBL CBG CBH CBI 60.000 10.0 3 +R5B sp3_sp3_15 CBE CBF CBG NBL 180.000 10.0 3 +R5B sp3_sp3_16 CBD CBE CBF CBG 180.000 10.0 3 +R5B sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R5B sp3_sp3_17 CBC CBD CBE CBF -60.000 10.0 3 +R5B sp3_sp3_18 CBB CBC CBD CBE 60.000 10.0 3 +R5B const_18 OL5 CNA CNF CNE 180.000 0.0 1 +R5B sp3_sp3_19 NBA CBB CBC CBD -60.000 10.0 3 +R5B sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R5B const_19 OL5 CNA CNB CNC 180.000 0.0 1 +R5B sp2_sp2_3 CNF CNA OL5 CL4 180.000 5.0 2 +R5B const_20 CNA CNB CNC CND 0.000 0.0 1 +R5B const_21 CNB CNC CND CNE 0.000 0.0 1 +R5B sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -741,72 +856,136 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -R5B chir_01 NCL RU CCK CCG negativ . . . . . -R5B chir_02 CCG NCL CCH CCF positiv . . . . . -R5B chir_03 CCF CCG CCE NCA positiv . . . . . -R5B chir_04 NCA RU CCF CCB negativ . . . . . -R5B chir_05 NBL RU CBK CBG negativ . . . . . -R5B chir_06 CBG NBL CBH CBF positiv . . . . . -R5B chir_07 CBF CBG CBE NBA positiv . . . . . -R5B chir_08 NBA RU CBF CBB negativ . . . . . -R5B chir_09 RU NAD NBL NCA cross4 NCL NBA NAA . . +R5B chir_1 CCG NCL CCF CCH positive +R5B chir_2 CCF NCA CCG CCE negative +R5B chir_3 CBG NBL CBF CBH positive +R5B chir_4 CBF NBA CBG CBE negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R5B plan-1 NNG 0.020 -R5B plan-1 CM2 0.020 -R5B plan-1 CM1 0.020 -R5B plan-1 CNE 0.020 -R5B plan-2 CNE 0.020 -R5B plan-2 NNG 0.020 -R5B plan-2 CNF 0.020 -R5B plan-2 CND 0.020 -R5B plan-2 CNA 0.020 -R5B plan-2 CNB 0.020 -R5B plan-2 CNC 0.020 -R5B plan-2 HNF 0.020 -R5B plan-2 OL5 0.020 -R5B plan-2 HNB 0.020 -R5B plan-2 HNC 0.020 -R5B plan-2 HND 0.020 -R5B plan-3 CAK 0.020 -R5B plan-3 CAJ 0.020 +R5B plan-1 CA0 0.020 +R5B plan-1 CAB 0.020 +R5B plan-1 CAC 0.020 +R5B plan-1 CAG 0.020 +R5B plan-1 CAH 0.020 +R5B plan-1 CAI 0.020 +R5B plan-1 CAJ 0.020 +R5B plan-1 CAK 0.020 +R5B plan-1 HAI 0.020 +R5B plan-1 HAJ 0.020 +R5B plan-1 NAA 0.020 +R5B plan-1 NAD 0.020 +R5B plan-2 CA0 0.020 +R5B plan-2 CAB 0.020 +R5B plan-2 CAC 0.020 +R5B plan-2 CAJ 0.020 +R5B plan-2 CAK 0.020 +R5B plan-2 CAM 0.020 +R5B plan-2 CAN 0.020 +R5B plan-2 HAE 0.020 +R5B plan-2 HAF 0.020 +R5B plan-2 HAG 0.020 +R5B plan-2 NAA 0.020 R5B plan-3 CAB 0.020 -R5B plan-3 CA0 0.020 -R5B plan-3 NAA 0.020 -R5B plan-3 CAN 0.020 -R5B plan-3 CAM 0.020 -R5B plan-3 CAI 0.020 -R5B plan-3 HAI 0.020 R5B plan-3 CAC 0.020 -R5B plan-3 CAH 0.020 -R5B plan-3 NAD 0.020 -R5B plan-3 CAG 0.020 -R5B plan-3 CAF 0.020 R5B plan-3 CAE 0.020 -R5B plan-3 HAJ 0.020 +R5B plan-3 CAF 0.020 +R5B plan-3 CAG 0.020 +R5B plan-3 CAH 0.020 +R5B plan-3 CAI 0.020 R5B plan-3 CL0 0.020 -R5B plan-3 HAG 0.020 R5B plan-3 HAM 0.020 R5B plan-3 HAN 0.020 -R5B plan-3 RU 0.020 -R5B plan-3 HAE 0.020 -R5B plan-3 HAF 0.020 -R5B plan-4 CCI 0.020 -R5B plan-4 CCJ 0.020 -R5B plan-4 CCH 0.020 -R5B plan-4 HBD 0.020 -R5B plan-4 HBE 0.020 -R5B plan-5 CCH 0.020 -R5B plan-5 CCI 0.020 -R5B plan-5 CCG 0.020 -R5B plan-5 HBE 0.020 -R5B plan-5 HBD 0.020 +R5B plan-3 NAD 0.020 +R5B plan-4 CNA 0.020 +R5B plan-4 CNB 0.020 +R5B plan-4 CNC 0.020 +R5B plan-4 CND 0.020 +R5B plan-4 CNE 0.020 +R5B plan-4 CNF 0.020 +R5B plan-4 HNB 0.020 +R5B plan-4 HNC 0.020 +R5B plan-4 HND 0.020 +R5B plan-4 HNF 0.020 +R5B plan-4 NNG 0.020 +R5B plan-4 OL5 0.020 +R5B plan-5 CM1 0.020 +R5B plan-5 CM2 0.020 +R5B plan-5 CNE 0.020 +R5B plan-5 NNG 0.020 +R5B plan-6 CCH 0.020 +R5B plan-6 CCI 0.020 +R5B plan-6 CCJ 0.020 +R5B plan-6 HBD 0.020 +R5B plan-7 CCG 0.020 +R5B plan-7 CCH 0.020 +R5B plan-7 CCI 0.020 +R5B plan-7 HBE 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R5B ring-1 CAK YES +R5B ring-1 CAJ YES +R5B ring-1 CAB YES +R5B ring-1 CAC YES +R5B ring-1 CAH YES +R5B ring-1 CAI YES +R5B ring-2 CAK YES +R5B ring-2 CAB YES +R5B ring-2 CA0 YES +R5B ring-2 NAA YES +R5B ring-2 CAN YES +R5B ring-2 CAM YES +R5B ring-3 CAC YES +R5B ring-3 CAH YES +R5B ring-3 CAG YES +R5B ring-3 CAF YES +R5B ring-3 CAE YES +R5B ring-3 NAD YES +R5B ring-4 NCL NO +R5B ring-4 CCK NO +R5B ring-4 CCJ NO +R5B ring-4 CCI NO +R5B ring-4 CCG NO +R5B ring-4 CCH NO +R5B ring-5 CCF NO +R5B ring-5 CCE NO +R5B ring-5 CCD NO +R5B ring-5 CCC NO +R5B ring-5 CCB NO +R5B ring-5 NCA NO +R5B ring-6 CNE YES +R5B ring-6 CNF YES +R5B ring-6 CNA YES +R5B ring-6 CNB YES +R5B ring-6 CNC YES +R5B ring-6 CND YES +R5B ring-7 NBL NO +R5B ring-7 CBK NO +R5B ring-7 CBJ NO +R5B ring-7 CBI NO +R5B ring-7 CBG NO +R5B ring-7 CBH NO +R5B ring-8 CBF NO +R5B ring-8 CBE NO +R5B ring-8 CBD NO +R5B ring-8 CBC NO +R5B ring-8 CBB NO +R5B ring-8 NBA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R5B acedrg 300 'dictionary generator' +R5B 'acedrg_database' 12 'data source' +R5B rdkit 2019.09.1 'Chemoinformatics tool' +R5B servalcat 0.4.88 'optimization tool' +R5B metalCoord 0.1.47 'metal coordination analysis' diff --git a/r/RAX.cif b/r/RAX.cif index a6a5b92e48..967f0d8a62 100644 --- a/r/RAX.cif +++ b/r/RAX.cif @@ -7,52 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RAX RAX '. ' NON-POLYMER 34 18 . +RAX RAX . NON-POLYMER 39 19 . data_comp_RAX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RAX C1 C CH3 0.000 -32.439 -50.585 38.231 -RAX H11 H H 0.000 -33.393 -50.193 38.470 -RAX H12 H H 0.000 -32.441 -50.941 37.234 -RAX H13 H H 0.000 -32.207 -51.380 38.891 -RAX C2 C CT 0.000 -31.396 -49.493 38.373 -RAX RU RU RU 0.000 -31.330 -47.550 37.247 -RAX C3 C C 0.000 -30.261 -49.525 37.472 -RAX C4 C C 0.000 -29.287 -48.474 37.520 -RAX C9 C C 0.000 -30.620 -47.339 39.315 -RAX C10 C C 0.000 -31.606 -48.375 39.269 -RAX C5 C CH1 0.000 -29.453 -47.350 38.433 -RAX H5 H H 0.000 -28.824 -46.454 38.332 -RAX P1 P P 0.000 -31.606 -47.811 34.925 -RAX C16 C CH2 0.000 -30.146 -47.479 33.838 -RAX H162 H H 0.000 -29.299 -48.124 34.082 -RAX H161 H H 0.000 -29.831 -46.434 33.884 -RAX C20 C CH2 0.000 -32.976 -46.804 34.199 -RAX H202 H H 0.000 -32.761 -45.735 34.254 -RAX H201 H H 0.000 -33.929 -47.008 34.691 -RAX C18 C CH2 0.000 -32.109 -49.546 34.495 -RAX H181 H H 0.000 -33.041 -49.820 34.993 -RAX H182 H H 0.000 -31.329 -50.260 34.767 -RAX N3 N NT 0.000 -32.307 -49.563 33.026 -RAX C17 C CH2 0.000 -31.036 -49.217 32.324 -RAX H172 H H 0.000 -31.179 -49.452 31.268 -RAX H171 H H 0.000 -30.256 -49.861 32.737 -RAX C21 C CH2 0.000 -33.423 -48.659 32.645 -RAX H211 H H 0.000 -34.273 -48.877 33.295 -RAX H212 H H 0.000 -33.694 -48.872 31.609 -RAX N2 N NT 0.000 -33.051 -47.223 32.777 -RAX C19 C CH2 0.000 -31.769 -46.914 32.079 -RAX H192 H H 0.000 -31.523 -45.875 32.310 -RAX H191 H H 0.000 -31.958 -47.012 31.008 -RAX N1 N NT 0.000 -30.632 -47.793 32.467 +RAX RU RU RU RU 4.00 -31.245 -47.207 37.840 +RAX C1 C1 C CH3 0 -32.298 -50.316 38.762 +RAX C2 C2 C CR6 0 -31.215 -49.262 38.838 +RAX C3 C3 C CR16 0 -30.206 -49.224 37.918 +RAX C4 C4 C CR16 0 -29.230 -48.256 37.972 +RAX C5 C5 C CR16 0 -29.258 -47.316 38.956 +RAX N1 N1 N N30 0 -30.761 -47.725 32.759 +RAX C9 C9 C CR16 0 -30.252 -47.343 39.883 +RAX N2 N2 N N30 0 -33.142 -47.111 33.074 +RAX C10 C10 C CR16 0 -31.223 -48.315 39.822 +RAX C16 C16 C CH2 0 -30.338 -47.413 34.142 +RAX C17 C17 C CH2 0 -31.181 -49.140 32.632 +RAX C18 C18 C CH2 0 -32.198 -49.363 34.843 +RAX P1 P1 P P1 -2 -31.684 -47.661 35.411 +RAX C20 C20 C CH2 0 -33.013 -46.723 34.496 +RAX N3 N3 N N30 0 -32.417 -49.462 33.383 +RAX C21 C21 C CH2 0 -33.491 -48.544 32.938 +RAX C19 C19 C CH2 0 -31.885 -46.859 32.332 +RAX CL1 CL1 CL CL -1 -33.492 -46.964 38.787 +RAX CL2 CL2 CL CL -1 -31.957 -44.937 37.255 +RAX H1 H1 H H 0 -32.626 -50.517 39.656 +RAX H2 H2 H H 0 -31.940 -51.129 38.365 +RAX H3 H3 H H 0 -33.033 -49.989 38.217 +RAX H4 H4 H H 0 -30.198 -49.854 37.216 +RAX H5 H5 H H 0 -28.560 -48.225 37.308 +RAX H6 H6 H H 0 -28.607 -46.633 38.978 +RAX H8 H8 H H 0 -30.294 -46.677 40.550 +RAX H10 H10 H H 0 -31.927 -48.309 40.450 +RAX H11 H11 H H 0 -30.040 -46.472 34.186 +RAX H12 H12 H H 0 -29.572 -47.987 34.385 +RAX H13 H13 H H 0 -30.451 -49.726 32.938 +RAX H14 H14 H H 0 -31.316 -49.353 31.679 +RAX H15 H15 H H 0 -33.031 -49.609 35.314 +RAX H16 H16 H H 0 -31.496 -50.005 35.110 +RAX H17 H17 H H 0 -33.874 -46.878 34.955 +RAX H18 H18 H H 0 -32.807 -45.759 34.553 +RAX H20 H20 H H 0 -33.711 -48.736 31.996 +RAX H21 H21 H H 0 -34.313 -48.730 33.449 +RAX H22 H22 H H 0 -32.046 -46.989 31.369 +RAX H23 H23 H H 0 -31.627 -45.914 32.437 loop_ _chem_comp_tree.comp_id @@ -60,101 +67,152 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RAX C1 n/a C2 START -RAX H11 C1 . . -RAX H12 C1 . . -RAX H13 C1 . . -RAX C2 C1 RU . -RAX RU C2 P1 . -RAX C3 RU . . -RAX C4 RU . . -RAX C9 RU . . -RAX C10 RU . . -RAX C5 RU H5 . -RAX H5 C5 . . -RAX P1 RU C18 . -RAX C16 P1 H161 . -RAX H162 C16 . . -RAX H161 C16 . . -RAX C20 P1 H201 . -RAX H202 C20 . . -RAX H201 C20 . . -RAX C18 P1 N3 . -RAX H181 C18 . . -RAX H182 C18 . . -RAX N3 C18 C21 . -RAX C17 N3 H171 . -RAX H172 C17 . . -RAX H171 C17 . . -RAX C21 N3 N2 . -RAX H211 C21 . . -RAX H212 C21 . . -RAX N2 C21 C19 . -RAX C19 N2 N1 . -RAX H192 C19 . . -RAX H191 C19 . . -RAX N1 C19 . END -RAX C2 C3 . ADD -RAX C2 C10 . ADD -RAX C3 C4 . ADD -RAX C4 C5 . ADD -RAX C5 C9 . ADD -RAX N1 C16 . ADD -RAX N1 C17 . ADD -RAX C9 C10 . ADD -RAX N2 C20 . ADD +RAX C1 n/a C2 START +RAX H11 C1 . . +RAX H12 C1 . . +RAX H13 C1 . . +RAX C2 C1 RU . +RAX RU C2 P1 . +RAX C3 RU . . +RAX C4 RU . . +RAX C9 RU . . +RAX C10 RU . . +RAX C5 RU H5 . +RAX H5 C5 . . +RAX P1 RU C18 . +RAX C16 P1 H161 . +RAX H162 C16 . . +RAX H161 C16 . . +RAX C20 P1 H201 . +RAX H202 C20 . . +RAX H201 C20 . . +RAX C18 P1 N3 . +RAX H181 C18 . . +RAX H182 C18 . . +RAX N3 C18 C21 . +RAX C17 N3 H171 . +RAX H172 C17 . . +RAX H171 C17 . . +RAX C21 N3 N2 . +RAX H211 C21 . . +RAX H212 C21 . . +RAX N2 C21 C19 . +RAX C19 N2 N1 . +RAX H192 C19 . . +RAX H191 C19 . . +RAX N1 C19 . END +RAX C2 C3 . ADD +RAX C2 C10 . ADD +RAX C3 C4 . ADD +RAX C4 C5 . ADD +RAX C5 C9 . ADD +RAX N1 C16 . ADD +RAX N1 C17 . ADD +RAX C9 C10 . ADD +RAX N2 C20 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RAX C1 C(C[6a]C[6a]2)(H)3 +RAX C2 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +RAX C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RAX C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RAX C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +RAX N1 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RAX C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +RAX N2 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RAX C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +RAX C16 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RAX C17 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RAX C18 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RAX P1 P[3x6](C[6,6]N[3x6]HH)3{3|C<4>} +RAX C20 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +RAX N3 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +RAX C21 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RAX C19 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +RAX CL1 Cl +RAX CL2 Cl +RAX H1 H(CC[6a]HH) +RAX H2 H(CC[6a]HH) +RAX H3 H(CC[6a]HH) +RAX H4 H(C[6a]C[6a]2) +RAX H5 H(C[6a]C[6a]2) +RAX H6 H(C[6a]C[6a]2) +RAX H8 H(C[6a]C[6a]2) +RAX H10 H(C[6a]C[6a]2) +RAX H11 H(C[6,6]N[3x6]P[3x6]H) +RAX H12 H(C[6,6]N[3x6]P[3x6]H) +RAX H13 H(C[6,6]N[3x6]2H) +RAX H14 H(C[6,6]N[3x6]2H) +RAX H15 H(C[6,6]N[3x6]P[3x6]H) +RAX H16 H(C[6,6]N[3x6]P[3x6]H) +RAX H17 H(C[6,6]N[3x6]P[3x6]H) +RAX H18 H(C[6,6]N[3x6]P[3x6]H) +RAX H20 H(C[6,6]N[3x6]2H) +RAX H21 H(C[6,6]N[3x6]2H) +RAX H22 H(C[6,6]N[3x6]2H) +RAX H23 H(C[6,6]N[3x6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RAX C2 C1 single 1.524 0.020 1.524 0.020 -RAX C2 C3 single 1.507 0.020 1.507 0.020 -RAX C2 C10 single 1.507 0.020 1.507 0.020 -RAX RU C2 single 2.247 0.020 2.247 0.020 -RAX C3 C4 aromatic 1.330 0.020 1.330 0.020 -RAX C3 RU metal 2.257 0.020 2.257 0.020 -RAX C4 C5 single 1.500 0.020 1.500 0.020 -RAX C4 RU metal 2.259 0.020 2.259 0.020 -RAX C5 C9 single 1.500 0.020 1.500 0.020 -RAX C5 RU metal 2.229 0.020 2.229 0.020 -RAX N1 C16 single 1.469 0.020 1.469 0.020 -RAX N1 C17 single 1.469 0.020 1.469 0.020 -RAX N1 C19 single 1.469 0.020 1.469 0.020 -RAX C9 C10 aromatic 1.330 0.020 1.330 0.020 -RAX C9 RU metal 2.197 0.020 2.197 0.020 -RAX N2 C20 single 1.469 0.020 1.469 0.020 -RAX N2 C21 single 1.469 0.020 1.469 0.020 -RAX C19 N2 single 1.469 0.020 1.469 0.020 -RAX C10 RU metal 2.201 0.020 2.201 0.020 -RAX C16 P1 single 1.812 0.020 1.812 0.020 -RAX C17 N3 single 1.469 0.020 1.469 0.020 -RAX C18 P1 single 1.812 0.020 1.812 0.020 -RAX N3 C18 single 1.469 0.020 1.469 0.020 -RAX P1 RU metal 2.353 0.020 2.353 0.020 -RAX C20 P1 single 1.812 0.020 1.812 0.020 -RAX C21 N3 single 1.469 0.020 1.469 0.020 -RAX H11 C1 single 1.089 0.010 0.989 0.005 -RAX H12 C1 single 1.089 0.010 0.989 0.005 -RAX H13 C1 single 1.089 0.010 0.989 0.005 -RAX H5 C5 single 1.089 0.010 0.989 0.005 -RAX H161 C16 single 1.089 0.010 0.989 0.005 -RAX H162 C16 single 1.089 0.010 0.989 0.005 -RAX H171 C17 single 1.089 0.010 0.989 0.005 -RAX H172 C17 single 1.089 0.010 0.989 0.005 -RAX H181 C18 single 1.089 0.010 0.989 0.005 -RAX H182 C18 single 1.089 0.010 0.989 0.005 -RAX H201 C20 single 1.089 0.010 0.989 0.005 -RAX H202 C20 single 1.089 0.010 0.989 0.005 -RAX H211 C21 single 1.089 0.010 0.989 0.005 -RAX H212 C21 single 1.089 0.010 0.989 0.005 -RAX H191 C19 single 1.089 0.010 0.989 0.005 -RAX H192 C19 single 1.089 0.010 0.989 0.005 +RAX RU P1 SING n 2.510 0.04 2.510 0.04 +RAX RU CL1 SING n 2.450 0.04 2.450 0.04 +RAX RU CL2 SING n 2.450 0.04 2.450 0.04 +RAX RU C2 SING n 2.220 0.04 2.220 0.04 +RAX RU C3 SING n 2.220 0.04 2.220 0.04 +RAX RU C4 SING n 2.220 0.04 2.220 0.04 +RAX RU C5 SING n 2.220 0.04 2.220 0.04 +RAX RU C9 SING n 2.220 0.04 2.220 0.04 +RAX RU C10 SING n 2.220 0.04 2.220 0.04 +RAX C1 C2 SINGLE n 1.505 0.0200 1.505 0.0200 +RAX C2 C3 DOUBLE y 1.384 0.0200 1.384 0.0200 +RAX C2 C10 SINGLE y 1.384 0.0200 1.384 0.0200 +RAX C3 C4 SINGLE y 1.386 0.0131 1.386 0.0131 +RAX C4 C5 DOUBLE y 1.376 0.0151 1.376 0.0151 +RAX C5 C9 SINGLE y 1.375 0.0155 1.375 0.0155 +RAX N1 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX N1 C17 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX N1 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX C9 C10 DOUBLE y 1.386 0.0131 1.386 0.0131 +RAX N2 C20 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX N2 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX N2 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX C16 P1 SINGLE n 1.860 0.0100 1.860 0.0100 +RAX C17 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX C18 P1 SINGLE n 1.860 0.0100 1.860 0.0100 +RAX C18 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX P1 C20 SINGLE n 1.860 0.0100 1.860 0.0100 +RAX N3 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +RAX C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +RAX C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +RAX C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +RAX C3 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +RAX C4 H5 SINGLE n 1.085 0.0150 0.944 0.0180 +RAX C5 H6 SINGLE n 1.085 0.0150 0.944 0.0170 +RAX C9 H8 SINGLE n 1.085 0.0150 0.944 0.0180 +RAX C10 H10 SINGLE n 1.085 0.0150 0.944 0.0143 +RAX C16 H11 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C16 H12 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C17 H13 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C17 H14 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C18 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C18 H16 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C20 H17 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C20 H18 SINGLE n 1.092 0.0100 0.987 0.0100 +RAX C21 H20 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C21 H21 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C19 H22 SINGLE n 1.092 0.0100 0.984 0.0100 +RAX C19 H23 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -163,108 +221,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RAX H11 C1 H12 109.470 3.000 -RAX H11 C1 H13 109.470 3.000 -RAX H12 C1 H13 109.470 3.000 -RAX H11 C1 C2 109.470 3.000 -RAX H12 C1 C2 109.470 3.000 -RAX H13 C1 C2 109.470 3.000 -RAX C1 C2 RU 109.500 3.000 -RAX C1 C2 C3 109.470 3.000 -RAX C1 C2 C10 109.470 3.000 -RAX C3 C2 C10 109.500 3.000 -RAX RU C2 C3 70.823 3.000 -RAX RU C2 C10 68.575 3.000 -RAX C2 RU C3 39.099 3.000 -RAX C2 RU C4 67.185 3.000 -RAX C2 RU C9 67.713 3.000 -RAX C2 RU C10 39.594 3.000 -RAX C2 RU C5 80.544 3.000 -RAX C2 RU P1 113.280 3.000 -RAX C3 RU C4 34.258 3.000 -RAX C3 RU C9 80.625 3.000 -RAX C4 RU C9 68.479 3.000 -RAX C3 RU C10 68.891 3.000 -RAX C4 RU C10 81.320 3.000 -RAX C9 RU C10 35.207 3.000 -RAX C3 RU C5 68.078 3.000 -RAX C4 RU C5 39.043 3.000 -RAX C9 RU C5 39.613 3.000 -RAX C10 RU C5 69.545 3.000 -RAX C3 RU P1 93.260 3.000 -RAX C4 RU P1 100.370 3.000 -RAX C9 RU P1 167.865 3.000 -RAX C10 RU P1 148.238 3.000 -RAX C5 RU P1 129.326 3.000 -RAX RU C3 C2 70.079 3.000 -RAX RU C3 C4 72.948 3.000 -RAX C2 C3 C4 120.000 3.000 -RAX RU C4 C3 72.795 3.000 -RAX RU C4 C5 69.416 3.000 -RAX C3 C4 C5 120.000 3.000 -RAX RU C9 C5 71.370 3.000 -RAX RU C9 C10 72.583 3.000 -RAX C5 C9 C10 120.000 3.000 -RAX RU C10 C2 71.830 3.000 -RAX RU C10 C9 72.210 3.000 -RAX C2 C10 C9 120.000 3.000 -RAX RU C5 H5 109.500 3.000 -RAX RU C5 C4 71.542 3.000 -RAX RU C5 C9 69.017 3.000 -RAX C4 C5 C9 111.000 3.000 -RAX H5 C5 C4 108.810 3.000 -RAX H5 C5 C9 108.810 3.000 -RAX RU P1 C16 109.500 3.000 -RAX RU P1 C20 109.500 3.000 -RAX RU P1 C18 109.500 3.000 -RAX C16 P1 C20 109.500 3.000 -RAX C16 P1 C18 109.500 3.000 -RAX C20 P1 C18 109.500 3.000 -RAX P1 C16 H162 109.500 3.000 -RAX P1 C16 H161 109.500 3.000 -RAX P1 C16 N1 109.500 3.000 -RAX H162 C16 H161 107.900 3.000 -RAX H162 C16 N1 109.470 3.000 -RAX H161 C16 N1 109.470 3.000 -RAX P1 C20 H202 109.500 3.000 -RAX P1 C20 H201 109.500 3.000 -RAX P1 C20 N2 109.500 3.000 -RAX H202 C20 H201 107.900 3.000 -RAX H202 C20 N2 109.470 3.000 -RAX H201 C20 N2 109.470 3.000 -RAX P1 C18 H181 109.500 3.000 -RAX P1 C18 H182 109.500 3.000 -RAX P1 C18 N3 109.500 3.000 -RAX H181 C18 H182 107.900 3.000 -RAX H181 C18 N3 109.470 3.000 -RAX H182 C18 N3 109.470 3.000 -RAX C18 N3 C17 109.470 3.000 -RAX C18 N3 C21 109.470 3.000 -RAX C17 N3 C21 109.470 3.000 -RAX N3 C17 H172 109.470 3.000 -RAX N3 C17 H171 109.470 3.000 -RAX N3 C17 N1 109.500 3.000 -RAX H172 C17 H171 107.900 3.000 -RAX H172 C17 N1 109.470 3.000 -RAX H171 C17 N1 109.470 3.000 -RAX N3 C21 H211 109.470 3.000 -RAX N3 C21 H212 109.470 3.000 -RAX N3 C21 N2 109.500 3.000 -RAX H211 C21 H212 107.900 3.000 -RAX H211 C21 N2 109.470 3.000 -RAX H212 C21 N2 109.470 3.000 -RAX C21 N2 C19 109.470 3.000 -RAX C21 N2 C20 109.470 3.000 -RAX C19 N2 C20 109.470 3.000 -RAX N2 C19 H192 109.470 3.000 -RAX N2 C19 H191 109.470 3.000 -RAX N2 C19 N1 109.500 3.000 -RAX H192 C19 H191 107.900 3.000 -RAX H192 C19 N1 109.470 3.000 -RAX H191 C19 N1 109.470 3.000 -RAX C19 N1 C16 109.470 3.000 -RAX C19 N1 C17 109.470 3.000 -RAX C16 N1 C17 109.470 3.000 +RAX RU P1 C16 109.47 5.0 +RAX RU P1 C18 109.47 5.0 +RAX RU P1 C20 109.47 5.0 +RAX RU C2 C1 109.47 5.0 +RAX RU C2 C3 109.47 5.0 +RAX RU C2 C10 109.47 5.0 +RAX RU C3 C2 109.47 5.0 +RAX RU C3 C4 109.47 5.0 +RAX RU C3 H4 109.47 5.0 +RAX RU C4 C3 109.47 5.0 +RAX RU C4 C5 109.47 5.0 +RAX RU C4 H5 109.47 5.0 +RAX RU C5 C4 109.47 5.0 +RAX RU C5 C9 109.47 5.0 +RAX RU C5 H6 109.47 5.0 +RAX RU C9 C5 109.47 5.0 +RAX RU C9 C10 109.47 5.0 +RAX RU C9 H8 109.47 5.0 +RAX RU C10 C2 109.47 5.0 +RAX RU C10 C9 109.47 5.0 +RAX RU C10 H10 109.47 5.0 +RAX C2 C1 H1 109.565 1.50 +RAX C2 C1 H2 109.565 1.50 +RAX C2 C1 H3 109.565 1.50 +RAX H1 C1 H2 109.334 1.91 +RAX H1 C1 H3 109.334 1.91 +RAX H2 C1 H3 109.334 1.91 +RAX C1 C2 C3 121.033 1.75 +RAX C1 C2 C10 121.033 1.75 +RAX C3 C2 C10 117.934 1.50 +RAX C2 C3 C4 121.044 1.55 +RAX C2 C3 H4 119.329 1.50 +RAX C4 C3 H4 119.627 1.50 +RAX C3 C4 C5 120.103 1.50 +RAX C3 C4 H5 119.890 1.50 +RAX C5 C4 H5 120.000 1.50 +RAX C4 C5 C9 119.788 1.50 +RAX C4 C5 H6 120.106 1.50 +RAX C9 C5 H6 120.106 1.50 +RAX C16 N1 C17 110.960 1.50 +RAX C16 N1 C19 110.960 1.50 +RAX C17 N1 C19 108.432 1.50 +RAX C5 C9 C10 120.103 1.50 +RAX C5 C9 H8 120.000 1.50 +RAX C10 C9 H8 119.890 1.50 +RAX C20 N2 C21 110.960 1.50 +RAX C20 N2 C19 110.960 1.50 +RAX C21 N2 C19 108.432 1.50 +RAX C2 C10 C9 121.044 1.55 +RAX C2 C10 H10 119.329 1.50 +RAX C9 C10 H10 119.627 1.50 +RAX N1 C16 P1 113.988 1.50 +RAX N1 C16 H11 108.491 1.50 +RAX N1 C16 H12 108.491 1.50 +RAX P1 C16 H11 107.377 2.51 +RAX P1 C16 H12 107.377 2.51 +RAX H11 C16 H12 108.112 3.00 +RAX N1 C17 N3 114.257 1.50 +RAX N1 C17 H13 108.669 1.50 +RAX N1 C17 H14 108.669 1.50 +RAX N3 C17 H13 108.669 1.50 +RAX N3 C17 H14 108.669 1.50 +RAX H13 C17 H14 108.293 3.00 +RAX P1 C18 N3 113.988 1.50 +RAX P1 C18 H15 107.377 2.51 +RAX P1 C18 H16 107.377 2.51 +RAX N3 C18 H15 108.491 1.50 +RAX N3 C18 H16 108.491 1.50 +RAX H15 C18 H16 108.112 3.00 +RAX C16 P1 C18 95.997 1.50 +RAX C16 P1 C20 95.997 1.50 +RAX C18 P1 C20 95.997 1.50 +RAX N2 C20 P1 113.988 1.50 +RAX N2 C20 H17 108.491 1.50 +RAX N2 C20 H18 108.491 1.50 +RAX P1 C20 H17 107.377 2.51 +RAX P1 C20 H18 107.377 2.51 +RAX H17 C20 H18 108.112 3.00 +RAX C17 N3 C18 110.960 1.50 +RAX C17 N3 C21 108.432 1.50 +RAX C18 N3 C21 110.960 1.50 +RAX N2 C21 N3 114.257 1.50 +RAX N2 C21 H20 108.669 1.50 +RAX N2 C21 H21 108.669 1.50 +RAX N3 C21 H20 108.669 1.50 +RAX N3 C21 H21 108.669 1.50 +RAX H20 C21 H21 108.293 3.00 +RAX N1 C19 N2 114.257 1.50 +RAX N1 C19 H22 108.669 1.50 +RAX N1 C19 H23 108.669 1.50 +RAX N2 C19 H22 108.669 1.50 +RAX N2 C19 H23 108.669 1.50 +RAX H22 C19 H23 108.293 3.00 loop_ _chem_comp_tor.comp_id @@ -276,26 +325,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RAX var_1 H13 C1 C2 RU 180.000 20.000 3 -RAX var_2 C1 C2 C3 RU 122.330 20.000 3 -RAX var_3 C1 C2 C10 RU -121.084 20.000 3 -RAX var_4 C1 C2 RU P1 -48.534 20.000 3 -RAX CONST_1 C2 RU C4 C3 29.464 0.000 0 -RAX var_5 C2 RU C9 C5 103.234 20.000 3 -RAX var_6 C2 RU C5 C4 64.784 20.000 3 -RAX var_7 C2 RU P1 C18 9.519 20.000 3 -RAX var_8 RU P1 C16 N1 177.426 20.000 3 -RAX var_9 RU P1 C20 N2 -174.593 20.000 3 -RAX var_10 RU P1 C18 N3 177.558 20.000 3 -RAX var_11 P1 C18 N3 C21 -63.534 20.000 3 -RAX var_12 C18 N3 C17 N1 -70.519 20.000 3 -RAX var_13 C18 N3 C21 N2 72.380 20.000 3 -RAX var_14 N3 C21 N2 C19 51.111 20.000 3 -RAX var_15 C21 N2 C20 P1 63.427 20.000 3 -RAX var_16 C21 N2 C19 N1 -52.974 20.000 3 -RAX var_17 N2 C19 N1 C16 -72.360 20.000 3 -RAX var_18 C19 N1 C16 P1 61.304 20.000 3 -RAX var_19 C19 N1 C17 N3 -52.271 20.000 3 +RAX sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +RAX sp3_sp3_1 N1 C17 N3 C18 60.000 10.0 3 +RAX sp3_sp3_2 N3 C18 P1 C16 60.000 10.0 3 +RAX sp3_sp3_3 P1 C18 N3 C17 -60.000 10.0 3 +RAX sp3_sp3_4 N2 C20 P1 C16 60.000 10.0 3 +RAX sp3_sp3_5 N2 C21 N3 C17 60.000 10.0 3 +RAX const_0 C1 C2 C3 C4 180.000 0.0 1 +RAX const_1 C9 C10 C2 C1 180.000 0.0 1 +RAX const_2 C2 C3 C4 C5 0.000 0.0 1 +RAX const_3 C3 C4 C5 C9 0.000 0.0 1 +RAX const_4 C4 C5 C9 C10 0.000 0.0 1 +RAX sp3_sp3_6 N3 C17 N1 C16 60.000 10.0 3 +RAX sp3_sp3_7 N2 C19 N1 C16 180.000 10.0 3 +RAX sp3_sp3_8 P1 C16 N1 C17 60.000 10.0 3 +RAX const_5 C2 C10 C9 C5 0.000 0.0 1 +RAX sp3_sp3_9 P1 C20 N2 C21 -60.000 10.0 3 +RAX sp3_sp3_10 N3 C21 N2 C20 -60.000 10.0 3 +RAX sp3_sp3_11 N1 C19 N2 C20 60.000 10.0 3 +RAX sp3_sp3_12 N1 C16 P1 C18 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -305,19 +353,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RAX chir_03 N1 C16 C17 C19 negativ -RAX chir_04 N2 C20 C21 C19 positiv -RAX chir_05 N3 C17 C18 C21 negativ +RAX chir_1 N1 C16 C17 C19 both +RAX chir_2 N2 C20 C21 C19 both +RAX chir_3 N3 C18 C17 C21 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RAX plan-1 C3 0.020 -RAX plan-1 C2 0.020 -RAX plan-1 C4 0.020 -RAX plan-1 C5 0.020 -RAX plan-1 C9 0.020 +RAX plan-1 C1 0.020 RAX plan-1 C10 0.020 -RAX plan-1 C1 0.020 +RAX plan-1 C2 0.020 +RAX plan-1 C3 0.020 +RAX plan-1 C4 0.020 +RAX plan-1 C5 0.020 +RAX plan-1 C9 0.020 +RAX plan-1 H10 0.020 +RAX plan-1 H4 0.020 +RAX plan-1 H5 0.020 +RAX plan-1 H6 0.020 +RAX plan-1 H8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RAX ring-1 N1 NO +RAX ring-1 C16 NO +RAX ring-1 C17 NO +RAX ring-1 C18 NO +RAX ring-1 P1 NO +RAX ring-1 N3 NO +RAX ring-2 N1 NO +RAX ring-2 N2 NO +RAX ring-2 C17 NO +RAX ring-2 N3 NO +RAX ring-2 C21 NO +RAX ring-2 C19 NO +RAX ring-3 N2 NO +RAX ring-3 C18 NO +RAX ring-3 P1 NO +RAX ring-3 C20 NO +RAX ring-3 N3 NO +RAX ring-3 C21 NO +RAX ring-4 N1 NO +RAX ring-4 N2 NO +RAX ring-4 C16 NO +RAX ring-4 P1 NO +RAX ring-4 C20 NO +RAX ring-4 C19 NO +RAX ring-5 C2 YES +RAX ring-5 C3 YES +RAX ring-5 C4 YES +RAX ring-5 C5 YES +RAX ring-5 C9 YES +RAX ring-5 C10 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RAX acedrg 300 "dictionary generator" +RAX acedrg_database 12 "data source" +RAX rdkit 2019.09.1 "Chemoinformatics tool" +RAX servalcat 0.4.88 'optimization tool' diff --git a/r/REI.cif b/r/REI.cif index d5f5a55f01..840156916a 100644 --- a/r/REI.cif +++ b/r/REI.cif @@ -7,37 +7,38 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REI REI 'Tricarbonyl (aqua) (imidazole) Re ' NON-POLYMER 19 13 . +REI REI "Tricarbonyl (aqua) (imidazole) rhenium(I)" NON-POLYMER 18 12 . data_comp_REI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REI O3 O O 0.000 -9.184 12.776 -29.207 -REI C3 C C1 0.000 -8.753 11.732 -29.504 -REI H3 H H 0.000 -8.153 11.998 -30.358 -REI RE RE RE 0.000 -8.438 9.810 -29.424 -REI C1 C C1 0.000 -6.985 10.093 -30.682 -REI H1 H H 0.000 -6.221 9.421 -30.329 -REI O1 O O 0.000 -6.495 10.588 -31.600 -REI C2 C C1 0.000 -9.619 9.585 -30.928 -REI H2 H H 0.000 -8.927 9.174 -31.644 -REI O2 O O 0.000 -10.581 9.600 -31.570 -REI OW O OH1 0.000 -7.942 7.736 -29.063 -REI HOW H H 0.000 -8.208 7.057 -29.699 -REI N1 N NR5 0.000 -10.177 9.641 -28.058 -REI C6 C CR15 0.000 -11.393 10.272 -28.238 -REI H6 H H 0.000 -11.536 11.245 -28.691 -REI C7 C CSP 0.000 -12.374 9.479 -27.759 -REI N2 N NRD5 0.000 -11.761 8.368 -27.236 -REI C5 C CR15 0.000 -10.457 8.522 -27.452 -REI H5 H H 0.000 -9.710 7.796 -27.156 +REI RE RE RE RE 6.00 -8.479 9.870 -29.512 +REI C1 C1 C C -2 -6.850 10.028 -30.517 +REI N1 N1 N NRD5 0 -10.240 9.512 -28.261 +REI O1 O1 O O 0 -5.816 10.129 -31.156 +REI C2 C2 C C -2 -9.458 10.194 -31.131 +REI N2 N2 N NR15 0 -11.656 8.516 -26.942 +REI O2 O2 O O 0 -10.081 10.399 -32.160 +REI C3 C3 C C -2 -8.425 11.749 -29.234 +REI O3 O3 O O 0 -8.390 12.955 -29.056 +REI C5 C5 C CR15 0 -10.400 8.543 -27.378 +REI C6 C6 C CR15 0 -11.452 10.115 -28.378 +REI C7 C7 C CR15 0 -12.319 9.514 -27.577 +REI OW OW O OH2 0 -8.583 7.726 -29.629 +REI HN2 HN2 H H 0 -11.992 7.962 -26.356 +REI H5 H5 H H 0 -9.728 7.955 -27.096 +REI H6 H6 H H 0 -11.640 10.842 -28.939 +REI H7 H7 H H 0 -13.219 9.732 -27.468 +REI HOW HOW H H 0 -9.343 7.492 -29.963 +REI HOWA HOWA H H 0 -7.967 7.436 -30.160 loop_ _chem_comp_tree.comp_id @@ -45,55 +46,79 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -REI O3 n/a C3 START -REI C3 O3 RE . -REI H3 C3 . . -REI RE C3 N1 . -REI C1 RE O1 . -REI H1 C1 . . -REI O1 C1 . . -REI C2 RE O2 . -REI H2 C2 . . -REI O2 C2 . . -REI OW RE HOW . -REI HOW OW . . -REI N1 RE C6 . -REI C6 N1 C7 . -REI H6 C6 . . -REI C7 C6 N2 . -REI N2 C7 C5 . -REI C5 N2 H5 . -REI H5 C5 . END -REI N1 C5 . ADD +REI O3 n/a C3 START +REI C3 O3 RE . +REI H3 C3 . . +REI RE C3 N1 . +REI C1 RE O1 . +REI H1 C1 . . +REI O1 C1 . . +REI C2 RE O2 . +REI H2 C2 . . +REI O2 C2 . . +REI OW RE HOW . +REI HOW OW . . +REI N1 RE C6 . +REI C6 N1 C7 . +REI H6 C6 . . +REI C7 C6 N2 . +REI N2 C7 C5 . +REI C5 N2 H5 . +REI H5 C5 . END +REI N1 C5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +REI C1 C(O) +REI N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +REI O1 O(C) +REI C2 C(O) +REI N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +REI O2 O(C) +REI C3 C(O) +REI O3 O(C) +REI C5 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +REI C6 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +REI C7 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +REI OW O(H)2 +REI HN2 H(N[5a]C[5a]2) +REI H5 H(C[5a]N[5a]2) +REI H6 H(C[5a]C[5a]N[5a]) +REI H7 H(C[5a]C[5a]N[5a]) +REI HOW H(OH) +REI HOWA H(OH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REI C1 RE metal 1.943 0.020 1.943 0.020 -REI N1 RE single 2.218 0.020 2.218 0.020 -REI C2 RE metal 1.925 0.020 1.925 0.020 -REI RE C3 metal 1.949 0.020 1.949 0.020 -REI OW RE metal 2.163 0.020 2.163 0.020 -REI O1 C1 double 1.220 0.020 1.220 0.020 -REI N1 C5 single 1.337 0.020 1.337 0.020 -REI C6 N1 single 1.337 0.020 1.337 0.020 -REI O2 C2 double 1.220 0.020 1.220 0.020 -REI C5 N2 aromat 1.350 0.020 1.350 0.020 -REI N2 C7 aromatic 1.292 0.020 1.292 0.020 -REI C3 O3 double 1.220 0.020 1.220 0.020 -REI C7 C6 double 1.335 0.020 1.335 0.020 -REI H1 C1 single 1.082 0.013 0.975 0.010 -REI H2 C2 single 1.082 0.013 0.975 0.010 -REI H3 C3 single 1.082 0.013 0.975 0.010 -REI H5 C5 single 1.082 0.013 0.975 0.010 -REI H6 C6 single 1.082 0.013 0.975 0.010 -REI HOW OW single 0.970 0.012 0.839 0.014 +REI RE C1 SING n 1.92 0.02 1.92 0.02 +REI RE C2 SING n 1.92 0.02 1.92 0.02 +REI RE C3 SING n 1.9 0.03 1.9 0.03 +REI RE N1 SING n 2.19 0.03 2.19 0.03 +REI RE OW SING n 2.15 0.03 2.15 0.03 +REI C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +REI N1 C5 DOUBLE y 1.321 0.0200 1.321 0.0200 +REI N1 C6 SINGLE y 1.358 0.0200 1.358 0.0200 +REI C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +REI N2 C5 SINGLE y 1.330 0.0200 1.330 0.0200 +REI N2 C7 SINGLE y 1.356 0.0200 1.356 0.0200 +REI C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +REI C6 C7 DOUBLE y 1.325 0.0200 1.325 0.0200 +REI N2 HN2 SINGLE n 1.013 0.0120 0.874 0.0200 +REI C5 H5 SINGLE n 1.085 0.0150 0.936 0.0100 +REI C6 H6 SINGLE n 1.085 0.0150 0.937 0.0104 +REI C7 H7 SINGLE n 1.085 0.0150 0.933 0.0197 +REI OW HOW SINGLE n 0.972 0.0180 0.863 0.0200 +REI OW HOWA SINGLE n 0.972 0.0180 0.863 0.0200 loop_ _chem_comp_angle.comp_id @@ -102,37 +127,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REI O3 C3 H3 123.000 3.000 -REI O3 C3 RE 120.000 3.000 -REI H3 C3 RE 120.000 3.000 -REI C3 RE C1 87.172 3.000 -REI C3 RE C2 89.086 3.000 -REI C3 RE OW 171.657 3.000 -REI C3 RE N1 88.493 3.000 -REI C1 RE C2 88.280 3.000 -REI C1 RE OW 94.373 3.000 -REI C2 RE OW 99.148 3.000 -REI C1 RE N1 175.159 3.000 -REI C2 RE N1 89.498 3.000 -REI OW RE N1 90.226 3.000 -REI RE C1 H1 120.000 3.000 -REI RE C1 O1 120.000 3.000 -REI H1 C1 O1 123.000 3.000 -REI RE C2 H2 120.000 3.000 -REI RE C2 O2 120.000 3.000 -REI H2 C2 O2 123.000 3.000 -REI RE OW HOW 120.000 3.000 -REI RE N1 C6 108.000 3.000 -REI RE N1 C5 108.000 3.000 -REI C6 N1 C5 108.000 3.000 -REI N1 C6 H6 126.000 3.000 -REI N1 C6 C7 108.000 3.000 -REI H6 C6 C7 108.000 3.000 -REI C6 C7 N2 180.000 3.000 -REI C7 N2 C5 108.000 3.000 -REI N2 C5 H5 126.000 3.000 -REI N2 C5 N1 108.000 3.000 -REI H5 C5 N1 126.000 3.000 +REI RE C1 O1 180.00 5.0 +REI RE C2 O2 180.00 5.0 +REI RE C3 O3 180.00 5.0 +REI RE N1 C5 126.9610 5.0 +REI RE N1 C6 126.9610 5.0 +REI RE OW HOW 109.47 5.0 +REI RE OW HOWA 109.47 5.0 +REI C5 N1 C6 106.078 3.00 +REI C5 N2 C7 107.101 3.00 +REI C5 N2 HN2 126.542 3.00 +REI C7 N2 HN2 126.357 3.00 +REI N1 C5 N2 110.346 3.00 +REI N1 C5 H5 125.176 3.00 +REI N2 C5 H5 124.478 2.88 +REI N1 C6 C7 109.226 3.00 +REI N1 C6 H6 125.163 2.79 +REI C7 C6 H6 125.612 1.50 +REI N2 C7 C6 107.250 3.00 +REI N2 C7 H7 126.153 1.66 +REI C6 C7 H7 126.597 3.00 +REI HOW OW HOWA 107.391 3.00 +REI C2 RE C1 88.625 1.542 +REI C2 RE N1 95.442 2.711 +REI C2 RE C3 88.266 1.47 +REI C2 RE OW 95.403 2.189 +REI C1 RE N1 173.678 2.61 +REI C1 RE C3 88.266 1.47 +REI C1 RE OW 95.403 2.189 +REI N1 RE C3 95.773 2.492 +REI N1 RE OW 80.354 2.997 +REI C3 RE OW 174.291 2.046 loop_ _chem_comp_tor.comp_id @@ -144,54 +169,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -REI var_1 O3 C3 RE N1 14.973 20.000 3 -REI var_2 C3 RE C1 O1 -39.117 20.000 3 -REI var_3 C3 RE C2 O2 -62.457 20.000 3 -REI var_4 C3 RE OW HOW 180.000 20.000 3 -REI var_5 C3 RE N1 C6 44.562 20.000 3 -REI CONST_1 RE N1 C5 N2 180.000 0.000 0 -REI CONST_2 RE N1 C6 C7 180.000 0.000 0 -REI CONST_3 N1 C6 C7 N2 2.040 0.000 0 -REI CONST_4 C6 C7 N2 C5 -1.595 0.000 0 -REI CONST_5 C7 N2 C5 N1 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -REI chir_01 RE C3 OW C1 cross4 C2 N1 . . . +REI const_0 N2 C5 N1 C6 0.000 0.0 1 +REI const_1 C7 C6 N1 C5 0.000 0.0 1 +REI const_2 C6 C7 N2 C5 0.000 0.0 1 +REI const_3 N1 C5 N2 C7 0.000 0.0 1 +REI const_4 N1 C6 C7 N2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -REI plan-1 C1 0.020 -REI plan-1 RE 0.020 -REI plan-1 O1 0.020 -REI plan-1 H1 0.020 -REI plan-2 N1 0.020 -REI plan-2 RE 0.020 -REI plan-2 C5 0.020 -REI plan-2 C6 0.020 -REI plan-2 N2 0.020 -REI plan-2 C7 0.020 -REI plan-2 H5 0.020 -REI plan-2 H6 0.020 -REI plan-3 C2 0.020 -REI plan-3 RE 0.020 -REI plan-3 O2 0.020 -REI plan-3 H2 0.020 -REI plan-4 C3 0.020 -REI plan-4 RE 0.020 -REI plan-4 O3 0.020 -REI plan-4 H3 0.020 +REI plan-1 C5 0.020 +REI plan-1 C6 0.020 +REI plan-1 C7 0.020 +REI plan-1 H5 0.020 +REI plan-1 H6 0.020 +REI plan-1 H7 0.020 +REI plan-1 HN2 0.020 +REI plan-1 N1 0.020 +REI plan-1 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +REI ring-1 N1 YES +REI ring-1 N2 YES +REI ring-1 C5 YES +REI ring-1 C6 YES +REI ring-1 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REI acedrg 300 'dictionary generator' +REI 'acedrg_database' 12 'data source' +REI rdkit 2019.09.1 'Chemoinformatics tool' +REI servalcat 0.4.88 'optimization tool' +REI metalCoord 0.1.47 'metal coordination analysis' diff --git a/r/RHL.cif b/r/RHL.cif index cf82e92ce4..760f8c8133 100644 --- a/r/RHL.cif +++ b/r/RHL.cif @@ -7,76 +7,77 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHL RHL '[N,N-di(pyridin-2-yl-kappaN)dodecana' NON-POLYMER 58 27 . +RHL RHL "[N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium" NON-POLYMER 57 26 . data_comp_RHL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHL O1 O O 0.000 32.851 45.191 112.781 -RHL C1 C C 0.000 32.757 45.445 111.597 -RHL N5 N N 0.000 31.545 45.987 111.087 -RHL C15 C CR6 0.000 30.439 46.239 111.934 -RHL C14 C CR16 0.000 29.686 45.187 112.426 -RHL H14 H H 0.000 29.948 44.167 112.175 -RHL C13 C CR16 0.000 28.612 45.440 113.229 -RHL H13 H H 0.000 28.025 44.621 113.626 -RHL C12 C CR16 0.000 28.280 46.730 113.530 -RHL H12 H H 0.000 27.426 46.933 114.166 -RHL C11 C CR16 0.000 29.030 47.782 113.026 -RHL H11 H H 0.000 28.763 48.804 113.267 -RHL N4 N NR6 0.000 30.103 47.526 112.228 -RHL C16 C CR6 0.000 31.356 46.307 109.721 -RHL C17 C CR16 0.000 30.898 45.344 108.837 -RHL H17 H H 0.000 30.700 44.338 109.187 -RHL C18 C CR16 0.000 30.696 45.663 107.527 -RHL H18 H H 0.000 30.350 44.910 106.830 -RHL C19 C CR16 0.000 30.932 46.938 107.099 -RHL H19 H H 0.000 30.769 47.197 106.060 -RHL C20 C CR16 0.000 31.379 47.903 107.990 -RHL H20 H H 0.000 31.566 48.913 107.646 -RHL N6 N NR6 0.000 31.582 47.580 109.296 -RHL RH1 RH RH 0.000 31.813 48.502 111.106 -RHL C2 C CH2 0.000 33.945 45.167 110.702 -RHL H21 H H 0.000 34.124 46.025 110.050 -RHL H22 H H 0.000 33.748 44.283 110.093 -RHL C3 C CH2 0.000 35.166 44.925 111.569 -RHL H31 H H 0.000 34.863 44.972 112.618 -RHL H32 H H 0.000 35.897 45.711 111.368 -RHL C4 C CH2 0.000 35.781 43.576 111.280 -RHL H41 H H 0.000 35.196 43.075 110.506 -RHL H42 H H 0.000 35.767 42.974 112.191 -RHL C5 C CH2 0.000 37.205 43.746 110.808 -RHL H51 H H 0.000 37.691 44.514 111.414 -RHL H52 H H 0.000 37.198 44.059 109.762 -RHL C6 C CH2 0.000 37.962 42.442 110.941 -RHL H61 H H 0.000 37.358 41.614 110.563 -RHL H62 H H 0.000 38.216 42.257 111.987 -RHL C7 C CH2 0.000 39.228 42.558 110.127 -RHL H71 H H 0.000 39.753 43.463 110.441 -RHL H72 H H 0.000 38.949 42.647 109.075 -RHL C8 C CH2 0.000 40.130 41.360 110.312 -RHL H81 H H 0.000 39.616 40.433 110.049 -RHL H82 H H 0.000 40.495 41.294 111.339 -RHL C9 C CH2 0.000 41.290 41.575 109.378 -RHL H91 H H 0.000 41.768 42.523 109.633 -RHL H92 H H 0.000 40.907 41.626 108.357 -RHL CA C CH2 0.000 42.293 40.460 109.485 -RHL HA1 H H 0.000 42.096 39.688 108.739 -RHL HA2 H H 0.000 42.273 40.015 110.482 -RHL CB C CH2 0.000 43.649 41.073 109.232 -RHL HB1 H H 0.000 44.184 41.169 110.179 -RHL HB2 H H 0.000 43.521 42.062 108.786 -RHL C01 C CH3 0.000 44.436 40.195 108.295 -RHL H013 H H 0.000 44.558 39.238 108.730 -RHL H012 H H 0.000 43.915 40.104 107.379 -RHL H011 H H 0.000 45.385 40.629 108.121 +RHL RH1 RH1 RH RH 0.00 30.613 48.595 109.665 +RHL C1 C1 C C 0 33.964 46.073 109.851 +RHL O1 O1 O O 0 33.830 44.904 109.533 +RHL C2 C2 C CH2 0 35.352 46.663 109.983 +RHL C3 C3 C CH2 0 36.158 46.423 111.275 +RHL C4 C4 C CH2 0 36.379 44.956 111.692 +RHL C5 C5 C CH2 0 37.479 44.172 110.975 +RHL C6 C6 C CH2 0 37.646 42.723 111.433 +RHL C7 C7 C CH2 0 38.659 41.878 110.664 +RHL C8 C8 C CH2 0 38.747 40.413 111.093 +RHL C9 C9 C CH2 0 39.729 39.540 110.314 +RHL CA CA C CH2 0 39.810 38.081 110.759 +RHL CB CB C CH2 0 40.805 37.200 110.003 +RHL N4 N4 N NRD6 0 31.787 48.898 110.538 +RHL N5 N5 N NH0 0 32.891 46.944 109.789 +RHL N6 N6 N NRD6 0 30.940 47.602 108.622 +RHL C11 C11 C CR16 0 31.428 49.760 111.502 +RHL C12 C12 C CR16 0 31.724 49.584 112.822 +RHL C13 C13 C CR16 0 32.458 48.476 113.177 +RHL C14 C14 C CR16 0 32.856 47.577 112.215 +RHL C15 C15 C CR6 0 32.548 47.854 110.877 +RHL C16 C16 C CR6 0 32.152 47.046 108.534 +RHL C17 C17 C CR16 0 32.705 46.685 107.296 +RHL C18 C18 C CR16 0 31.936 46.846 106.167 +RHL C19 C19 C CR16 0 30.674 47.384 106.262 +RHL C20 C20 C CR16 0 30.218 47.737 107.498 +RHL C01 C01 C CH3 0 40.896 35.755 110.464 +RHL H1 H1 H H 0 35.281 47.634 109.857 +RHL H2 H2 H H 0 35.891 46.326 109.235 +RHL H3 H3 H H 0 35.706 46.885 112.013 +RHL H4 H4 H H 0 37.037 46.851 111.173 +RHL H5 H5 H H 0 35.533 44.469 111.583 +RHL H6 H6 H H 0 36.581 44.948 112.654 +RHL H7 H7 H H 0 38.332 44.640 111.107 +RHL H8 H8 H H 0 37.286 44.177 110.012 +RHL H9 H9 H H 0 36.770 42.279 111.378 +RHL H10 H10 H H 0 37.906 42.729 112.381 +RHL H11 H11 H H 0 39.547 42.286 110.767 +RHL H12 H12 H H 0 38.431 41.910 109.708 +RHL H13 H13 H H 0 37.852 40.015 111.016 +RHL H14 H14 H H 0 38.995 40.385 112.044 +RHL H15 H15 H H 0 40.625 39.938 110.388 +RHL H16 H16 H H 0 39.478 39.562 109.364 +RHL H17 H17 H H 0 38.917 37.679 110.669 +RHL H18 H18 H H 0 40.046 38.060 111.713 +RHL H19 H19 H H 0 41.696 37.605 110.078 +RHL H20 H20 H H 0 40.560 37.206 109.052 +RHL H21 H21 H H 0 30.921 50.515 111.251 +RHL H22 H22 H H 0 31.437 50.206 113.470 +RHL H23 H23 H H 0 32.684 48.324 114.081 +RHL H24 H24 H H 0 33.364 46.822 112.451 +RHL H25 H25 H H 0 33.567 46.313 107.234 +RHL H26 H26 H H 0 32.282 46.589 105.326 +RHL H27 H27 H H 0 30.137 47.504 105.496 +RHL H28 H28 H H 0 29.355 48.109 107.571 +RHL H29 H29 H H 0 41.557 35.281 109.924 +RHL H30 H30 H H 0 40.027 35.323 110.363 +RHL H31 H31 H H 0 41.165 35.727 111.402 loop_ _chem_comp_tree.comp_id @@ -84,137 +85,200 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RHL O1 n/a C1 START -RHL C1 O1 C2 . -RHL N5 C1 C16 . -RHL C15 N5 N4 . -RHL C14 C15 C13 . -RHL H14 C14 . . -RHL C13 C14 C12 . -RHL H13 C13 . . -RHL C12 C13 C11 . -RHL H12 C12 . . -RHL C11 C12 H11 . -RHL H11 C11 . . -RHL N4 C15 . . -RHL C16 N5 C17 . -RHL C17 C16 C18 . -RHL H17 C17 . . -RHL C18 C17 C19 . -RHL H18 C18 . . -RHL C19 C18 C20 . -RHL H19 C19 . . -RHL C20 C19 N6 . -RHL H20 C20 . . -RHL N6 C20 RH1 . -RHL RH1 N6 . . -RHL C2 C1 C3 . -RHL H21 C2 . . -RHL H22 C2 . . -RHL C3 C2 C4 . -RHL H31 C3 . . -RHL H32 C3 . . -RHL C4 C3 C5 . -RHL H41 C4 . . -RHL H42 C4 . . -RHL C5 C4 C6 . -RHL H51 C5 . . -RHL H52 C5 . . -RHL C6 C5 C7 . -RHL H61 C6 . . -RHL H62 C6 . . -RHL C7 C6 C8 . -RHL H71 C7 . . -RHL H72 C7 . . -RHL C8 C7 C9 . -RHL H81 C8 . . -RHL H82 C8 . . -RHL C9 C8 CA . -RHL H91 C9 . . -RHL H92 C9 . . -RHL CA C9 CB . -RHL HA1 CA . . -RHL HA2 CA . . -RHL CB CA C01 . -RHL HB1 CB . . -RHL HB2 CB . . -RHL C01 CB H011 . -RHL H013 C01 . . -RHL H012 C01 . . -RHL H011 C01 . END -RHL RH1 N4 . ADD -RHL N4 C11 . ADD -RHL N6 C16 . ADD +RHL O1 n/a C1 START +RHL C1 O1 C2 . +RHL N5 C1 C16 . +RHL C15 N5 N4 . +RHL C14 C15 C13 . +RHL H14 C14 . . +RHL C13 C14 C12 . +RHL H13 C13 . . +RHL C12 C13 C11 . +RHL H12 C12 . . +RHL C11 C12 H11 . +RHL H11 C11 . . +RHL N4 C15 . . +RHL C16 N5 C17 . +RHL C17 C16 C18 . +RHL H17 C17 . . +RHL C18 C17 C19 . +RHL H18 C18 . . +RHL C19 C18 C20 . +RHL H19 C19 . . +RHL C20 C19 N6 . +RHL H20 C20 . . +RHL N6 C20 RH1 . +RHL RH1 N6 . . +RHL C2 C1 C3 . +RHL H21 C2 . . +RHL H22 C2 . . +RHL C3 C2 C4 . +RHL H31 C3 . . +RHL H32 C3 . . +RHL C4 C3 C5 . +RHL H41 C4 . . +RHL H42 C4 . . +RHL C5 C4 C6 . +RHL H51 C5 . . +RHL H52 C5 . . +RHL C6 C5 C7 . +RHL H61 C6 . . +RHL H62 C6 . . +RHL C7 C6 C8 . +RHL H71 C7 . . +RHL H72 C7 . . +RHL C8 C7 C9 . +RHL H81 C8 . . +RHL H82 C8 . . +RHL C9 C8 CA . +RHL H91 C9 . . +RHL H92 C9 . . +RHL CA C9 CB . +RHL HA1 CA . . +RHL HA2 CA . . +RHL CB CA C01 . +RHL HB1 CB . . +RHL HB2 CB . . +RHL C01 CB H011 . +RHL H013 C01 . . +RHL H012 C01 . . +RHL H011 C01 . END +RHL RH1 N4 . ADD +RHL N4 C11 . ADD +RHL N6 C16 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RHL C1 C(NC[6a]2)(CCHH)(O) +RHL O1 O(CCN) +RHL C2 C(CCHH)(CNO)(H)2 +RHL C3 C(CCHH)2(H)2 +RHL C4 C(CCHH)2(H)2 +RHL C5 C(CCHH)2(H)2 +RHL C6 C(CCHH)2(H)2 +RHL C7 C(CCHH)2(H)2 +RHL C8 C(CCHH)2(H)2 +RHL C9 C(CCHH)2(H)2 +RHL CA C(CCHH)2(H)2 +RHL CB C(CCHH)(CH3)(H)2 +RHL N4 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +RHL N5 N(C[6a]C[6a]N[6a])2(CCO) +RHL N6 N[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,2|H<1>} +RHL C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +RHL C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RHL C13 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +RHL C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +RHL C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +RHL C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NC[6a]C){1|C<3>,2|H<1>} +RHL C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>} +RHL C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +RHL C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RHL C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +RHL C01 C(CCHH)(H)3 +RHL H1 H(CCCH) +RHL H2 H(CCCH) +RHL H3 H(CCCH) +RHL H4 H(CCCH) +RHL H5 H(CCCH) +RHL H6 H(CCCH) +RHL H7 H(CCCH) +RHL H8 H(CCCH) +RHL H9 H(CCCH) +RHL H10 H(CCCH) +RHL H11 H(CCCH) +RHL H12 H(CCCH) +RHL H13 H(CCCH) +RHL H14 H(CCCH) +RHL H15 H(CCCH) +RHL H16 H(CCCH) +RHL H17 H(CCCH) +RHL H18 H(CCCH) +RHL H19 H(CCCH) +RHL H20 H(CCCH) +RHL H21 H(C[6a]C[6a]N[6a]) +RHL H22 H(C[6a]C[6a]2) +RHL H23 H(C[6a]C[6a]2) +RHL H24 H(C[6a]C[6a]2) +RHL H25 H(C[6a]C[6a]2) +RHL H26 H(C[6a]C[6a]2) +RHL H27 H(C[6a]C[6a]2) +RHL H28 H(C[6a]C[6a]N[6a]) +RHL H29 H(CCHH) +RHL H30 H(CCHH) +RHL H31 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHL C1 O1 double 1.220 0.020 1.220 0.020 -RHL C2 C1 single 1.510 0.020 1.510 0.020 -RHL N5 C1 single 1.330 0.020 1.330 0.020 -RHL C3 C2 single 1.524 0.020 1.524 0.020 -RHL C4 C3 single 1.524 0.020 1.524 0.020 -RHL C5 C4 single 1.524 0.020 1.524 0.020 -RHL C6 C5 single 1.524 0.020 1.524 0.020 -RHL C7 C6 single 1.524 0.020 1.524 0.020 -RHL C8 C7 single 1.524 0.020 1.524 0.020 -RHL C9 C8 single 1.524 0.020 1.524 0.020 -RHL CA C9 single 1.524 0.020 1.524 0.020 -RHL CB CA single 1.524 0.020 1.524 0.020 -RHL C01 CB single 1.513 0.020 1.513 0.020 -RHL RH1 N4 single 2.266 0.020 2.266 0.020 -RHL RH1 N6 single 2.044 0.020 2.044 0.020 -RHL N4 C11 single 1.337 0.020 1.337 0.020 -RHL N4 C15 single 1.410 0.020 1.410 0.020 -RHL C15 N5 single 1.400 0.020 1.400 0.020 -RHL C16 N5 single 1.400 0.020 1.400 0.020 -RHL N6 C16 single 1.410 0.020 1.410 0.020 -RHL N6 C20 single 1.337 0.020 1.337 0.020 -RHL C11 C12 aromatic 1.390 0.020 1.390 0.020 -RHL C12 C13 aromatic 1.390 0.020 1.390 0.020 -RHL C13 C14 aromatic 1.390 0.020 1.390 0.020 -RHL C14 C15 aromatic 1.390 0.020 1.390 0.020 -RHL C17 C16 aromatic 1.390 0.020 1.390 0.020 -RHL C18 C17 aromatic 1.390 0.020 1.390 0.020 -RHL C19 C18 aromatic 1.390 0.020 1.390 0.020 -RHL C20 C19 aromatic 1.390 0.020 1.390 0.020 -RHL H21 C2 single 1.089 0.010 0.989 0.005 -RHL H22 C2 single 1.089 0.010 0.989 0.005 -RHL H31 C3 single 1.089 0.010 0.989 0.005 -RHL H32 C3 single 1.089 0.010 0.989 0.005 -RHL H41 C4 single 1.089 0.010 0.989 0.005 -RHL H42 C4 single 1.089 0.010 0.989 0.005 -RHL H51 C5 single 1.089 0.010 0.989 0.005 -RHL H52 C5 single 1.089 0.010 0.989 0.005 -RHL H61 C6 single 1.089 0.010 0.989 0.005 -RHL H62 C6 single 1.089 0.010 0.989 0.005 -RHL H71 C7 single 1.089 0.010 0.989 0.005 -RHL H72 C7 single 1.089 0.010 0.989 0.005 -RHL H81 C8 single 1.089 0.010 0.989 0.005 -RHL H82 C8 single 1.089 0.010 0.989 0.005 -RHL H91 C9 single 1.089 0.010 0.989 0.005 -RHL H92 C9 single 1.089 0.010 0.989 0.005 -RHL HA1 CA single 1.089 0.010 0.989 0.005 -RHL HA2 CA single 1.089 0.010 0.989 0.005 -RHL HB1 CB single 1.089 0.010 0.989 0.005 -RHL HB2 CB single 1.089 0.010 0.989 0.005 -RHL H11 C11 single 1.082 0.013 0.975 0.010 -RHL H12 C12 single 1.082 0.013 0.975 0.010 -RHL H13 C13 single 1.082 0.013 0.975 0.010 -RHL H14 C14 single 1.082 0.013 0.975 0.010 -RHL H17 C17 single 1.082 0.013 0.975 0.010 -RHL H18 C18 single 1.082 0.013 0.975 0.010 -RHL H19 C19 single 1.082 0.013 0.975 0.010 -RHL H20 C20 single 1.082 0.013 0.975 0.010 -RHL H011 C01 single 1.089 0.010 0.989 0.005 -RHL H012 C01 single 1.089 0.010 0.989 0.005 -RHL H013 C01 single 1.089 0.010 0.989 0.005 +RHL RH1 N4 SING n 2.13 0.2 2.13 0.2 +RHL RH1 N6 SING n 2.13 0.2 2.13 0.2 +RHL C1 O1 DOUBLE n 1.217 0.0100 1.217 0.0100 +RHL C1 C2 SINGLE n 1.507 0.0100 1.507 0.0100 +RHL C1 N5 SINGLE n 1.370 0.0100 1.370 0.0100 +RHL C2 C3 SINGLE n 1.517 0.0200 1.517 0.0200 +RHL C3 C4 SINGLE n 1.521 0.0200 1.521 0.0200 +RHL C4 C5 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C5 C6 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C6 C7 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C7 C8 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C8 C9 SINGLE n 1.523 0.0122 1.523 0.0122 +RHL C9 CA SINGLE n 1.523 0.0122 1.523 0.0122 +RHL CA CB SINGLE n 1.520 0.0170 1.520 0.0170 +RHL CB C01 SINGLE n 1.513 0.0200 1.513 0.0200 +RHL N4 C11 DOUBLE y 1.343 0.0110 1.343 0.0110 +RHL N4 C15 SINGLE y 1.334 0.0100 1.334 0.0100 +RHL N5 C15 SINGLE n 1.422 0.0154 1.422 0.0154 +RHL N5 C16 SINGLE n 1.422 0.0154 1.422 0.0154 +RHL N6 C16 DOUBLE y 1.334 0.0100 1.334 0.0100 +RHL N6 C20 SINGLE y 1.343 0.0110 1.343 0.0110 +RHL C11 C12 SINGLE y 1.373 0.0197 1.373 0.0197 +RHL C12 C13 DOUBLE y 1.379 0.0142 1.379 0.0142 +RHL C13 C14 SINGLE y 1.374 0.0115 1.374 0.0115 +RHL C14 C15 DOUBLE y 1.390 0.0134 1.390 0.0134 +RHL C16 C17 SINGLE y 1.390 0.0134 1.390 0.0134 +RHL C17 C18 DOUBLE y 1.374 0.0115 1.374 0.0115 +RHL C18 C19 SINGLE y 1.379 0.0142 1.379 0.0142 +RHL C19 C20 DOUBLE y 1.373 0.0197 1.373 0.0197 +RHL C2 H1 SINGLE n 1.092 0.0100 0.981 0.0172 +RHL C2 H2 SINGLE n 1.092 0.0100 0.981 0.0172 +RHL C3 H3 SINGLE n 1.092 0.0100 0.982 0.0161 +RHL C3 H4 SINGLE n 1.092 0.0100 0.982 0.0161 +RHL C4 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C4 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C5 H7 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C5 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C6 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C6 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C7 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C8 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C8 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C9 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL C9 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL CA H17 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL CA H18 SINGLE n 1.092 0.0100 0.982 0.0163 +RHL CB H19 SINGLE n 1.092 0.0100 0.981 0.0155 +RHL CB H20 SINGLE n 1.092 0.0100 0.981 0.0155 +RHL C11 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +RHL C12 H22 SINGLE n 1.085 0.0150 0.943 0.0187 +RHL C13 H23 SINGLE n 1.085 0.0150 0.944 0.0187 +RHL C14 H24 SINGLE n 1.085 0.0150 0.942 0.0200 +RHL C17 H25 SINGLE n 1.085 0.0150 0.942 0.0200 +RHL C18 H26 SINGLE n 1.085 0.0150 0.944 0.0187 +RHL C19 H27 SINGLE n 1.085 0.0150 0.943 0.0187 +RHL C20 H28 SINGLE n 1.085 0.0150 0.943 0.0175 +RHL C01 H29 SINGLE n 1.092 0.0100 0.976 0.0140 +RHL C01 H30 SINGLE n 1.092 0.0100 0.976 0.0140 +RHL C01 H31 SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -223,115 +287,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHL O1 C1 N5 123.000 3.000 -RHL O1 C1 C2 120.500 3.000 -RHL N5 C1 C2 116.500 3.000 -RHL C1 N5 C15 120.000 3.000 -RHL C1 N5 C16 120.000 3.000 -RHL C15 N5 C16 120.000 3.000 -RHL N5 C15 C14 120.000 3.000 -RHL N5 C15 N4 120.000 3.000 -RHL C14 C15 N4 120.000 3.000 -RHL C15 C14 H14 120.000 3.000 -RHL C15 C14 C13 120.000 3.000 -RHL H14 C14 C13 120.000 3.000 -RHL C14 C13 H13 120.000 3.000 -RHL C14 C13 C12 120.000 3.000 -RHL H13 C13 C12 120.000 3.000 -RHL C13 C12 H12 120.000 3.000 -RHL C13 C12 C11 120.000 3.000 -RHL H12 C12 C11 120.000 3.000 -RHL C12 C11 H11 120.000 3.000 -RHL C12 C11 N4 120.000 3.000 -RHL H11 C11 N4 120.000 3.000 -RHL C15 N4 RH1 120.000 3.000 -RHL C15 N4 C11 120.000 3.000 -RHL RH1 N4 C11 120.000 3.000 -RHL N5 C16 C17 120.000 3.000 -RHL N5 C16 N6 120.000 3.000 -RHL C17 C16 N6 120.000 3.000 -RHL C16 C17 H17 120.000 3.000 -RHL C16 C17 C18 120.000 3.000 -RHL H17 C17 C18 120.000 3.000 -RHL C17 C18 H18 120.000 3.000 -RHL C17 C18 C19 120.000 3.000 -RHL H18 C18 C19 120.000 3.000 -RHL C18 C19 H19 120.000 3.000 -RHL C18 C19 C20 120.000 3.000 -RHL H19 C19 C20 120.000 3.000 -RHL C19 C20 H20 120.000 3.000 -RHL C19 C20 N6 120.000 3.000 -RHL H20 C20 N6 120.000 3.000 -RHL C20 N6 RH1 120.000 3.000 -RHL C20 N6 C16 120.000 3.000 -RHL RH1 N6 C16 120.000 3.000 -RHL N6 RH1 N4 99.140 3.000 -RHL C1 C2 H21 109.470 3.000 -RHL C1 C2 H22 109.470 3.000 -RHL C1 C2 C3 109.470 3.000 -RHL H21 C2 H22 107.900 3.000 -RHL H21 C2 C3 109.470 3.000 -RHL H22 C2 C3 109.470 3.000 -RHL C2 C3 H31 109.470 3.000 -RHL C2 C3 H32 109.470 3.000 -RHL C2 C3 C4 111.000 3.000 -RHL H31 C3 H32 107.900 3.000 -RHL H31 C3 C4 109.470 3.000 -RHL H32 C3 C4 109.470 3.000 -RHL C3 C4 H41 109.470 3.000 -RHL C3 C4 H42 109.470 3.000 -RHL C3 C4 C5 111.000 3.000 -RHL H41 C4 H42 107.900 3.000 -RHL H41 C4 C5 109.470 3.000 -RHL H42 C4 C5 109.470 3.000 -RHL C4 C5 H51 109.470 3.000 -RHL C4 C5 H52 109.470 3.000 -RHL C4 C5 C6 111.000 3.000 -RHL H51 C5 H52 107.900 3.000 -RHL H51 C5 C6 109.470 3.000 -RHL H52 C5 C6 109.470 3.000 -RHL C5 C6 H61 109.470 3.000 -RHL C5 C6 H62 109.470 3.000 -RHL C5 C6 C7 111.000 3.000 -RHL H61 C6 H62 107.900 3.000 -RHL H61 C6 C7 109.470 3.000 -RHL H62 C6 C7 109.470 3.000 -RHL C6 C7 H71 109.470 3.000 -RHL C6 C7 H72 109.470 3.000 -RHL C6 C7 C8 111.000 3.000 -RHL H71 C7 H72 107.900 3.000 -RHL H71 C7 C8 109.470 3.000 -RHL H72 C7 C8 109.470 3.000 -RHL C7 C8 H81 109.470 3.000 -RHL C7 C8 H82 109.470 3.000 -RHL C7 C8 C9 111.000 3.000 -RHL H81 C8 H82 107.900 3.000 -RHL H81 C8 C9 109.470 3.000 -RHL H82 C8 C9 109.470 3.000 -RHL C8 C9 H91 109.470 3.000 -RHL C8 C9 H92 109.470 3.000 -RHL C8 C9 CA 111.000 3.000 -RHL H91 C9 H92 107.900 3.000 -RHL H91 C9 CA 109.470 3.000 -RHL H92 C9 CA 109.470 3.000 -RHL C9 CA HA1 109.470 3.000 -RHL C9 CA HA2 109.470 3.000 -RHL C9 CA CB 111.000 3.000 -RHL HA1 CA HA2 107.900 3.000 -RHL HA1 CA CB 109.470 3.000 -RHL HA2 CA CB 109.470 3.000 -RHL CA CB HB1 109.470 3.000 -RHL CA CB HB2 109.470 3.000 -RHL CA CB C01 111.000 3.000 -RHL HB1 CB HB2 107.900 3.000 -RHL HB1 CB C01 109.470 3.000 -RHL HB2 CB C01 109.470 3.000 -RHL CB C01 H013 109.470 3.000 -RHL CB C01 H012 109.470 3.000 -RHL CB C01 H011 109.470 3.000 -RHL H013 C01 H012 109.470 3.000 -RHL H013 C01 H011 109.470 3.000 -RHL H012 C01 H011 109.470 3.000 +RHL RH1 N4 C11 121.1755 5.0 +RHL RH1 N4 C15 121.1755 5.0 +RHL RH1 N6 C16 121.1755 5.0 +RHL RH1 N6 C20 121.1755 5.0 +RHL O1 C1 C2 121.955 1.50 +RHL O1 C1 N5 121.344 1.50 +RHL C2 C1 N5 116.702 1.50 +RHL C1 C2 C3 113.495 2.86 +RHL C1 C2 H1 109.234 1.50 +RHL C1 C2 H2 109.234 1.50 +RHL C3 C2 H1 108.951 1.50 +RHL C3 C2 H2 108.951 1.50 +RHL H1 C2 H2 107.827 1.56 +RHL C2 C3 C4 113.359 1.65 +RHL C2 C3 H3 108.843 1.50 +RHL C2 C3 H4 108.843 1.50 +RHL C4 C3 H3 108.648 1.50 +RHL C4 C3 H4 108.648 1.50 +RHL H3 C3 H4 107.566 1.82 +RHL C3 C4 C5 114.444 3.00 +RHL C3 C4 H5 108.648 1.50 +RHL C3 C4 H6 108.648 1.50 +RHL C5 C4 H5 108.648 1.50 +RHL C5 C4 H6 108.648 1.50 +RHL H5 C4 H6 107.566 1.82 +RHL C4 C5 C6 114.444 3.00 +RHL C4 C5 H7 108.648 1.50 +RHL C4 C5 H8 108.648 1.50 +RHL C6 C5 H7 108.648 1.50 +RHL C6 C5 H8 108.648 1.50 +RHL H7 C5 H8 107.566 1.82 +RHL C5 C6 C7 114.444 3.00 +RHL C5 C6 H9 108.648 1.50 +RHL C5 C6 H10 108.648 1.50 +RHL C7 C6 H9 108.648 1.50 +RHL C7 C6 H10 108.648 1.50 +RHL H9 C6 H10 107.566 1.82 +RHL C6 C7 C8 114.444 3.00 +RHL C6 C7 H11 108.648 1.50 +RHL C6 C7 H12 108.648 1.50 +RHL C8 C7 H11 108.648 1.50 +RHL C8 C7 H12 108.648 1.50 +RHL H11 C7 H12 107.566 1.82 +RHL C7 C8 C9 114.444 3.00 +RHL C7 C8 H13 108.648 1.50 +RHL C7 C8 H14 108.648 1.50 +RHL C9 C8 H13 108.648 1.50 +RHL C9 C8 H14 108.648 1.50 +RHL H13 C8 H14 107.566 1.82 +RHL C8 C9 CA 114.444 3.00 +RHL C8 C9 H15 108.648 1.50 +RHL C8 C9 H16 108.648 1.50 +RHL CA C9 H15 108.648 1.50 +RHL CA C9 H16 108.648 1.50 +RHL H15 C9 H16 107.566 1.82 +RHL C9 CA CB 114.717 3.00 +RHL C9 CA H17 108.648 1.50 +RHL C9 CA H18 108.648 1.50 +RHL CB CA H17 108.530 2.67 +RHL CB CA H18 108.530 2.67 +RHL H17 CA H18 107.566 1.82 +RHL CA CB C01 114.014 3.00 +RHL CA CB H19 108.682 2.59 +RHL CA CB H20 108.682 2.59 +RHL C01 CB H19 108.861 1.94 +RHL C01 CB H20 108.861 1.94 +RHL H19 CB H20 107.740 2.11 +RHL C11 N4 C15 117.649 2.11 +RHL C1 N5 C15 120.282 3.00 +RHL C1 N5 C16 120.282 3.00 +RHL C15 N5 C16 119.437 1.50 +RHL C16 N6 C20 117.649 2.11 +RHL N4 C11 C12 123.737 1.50 +RHL N4 C11 H21 117.784 1.50 +RHL C12 C11 H21 118.470 1.50 +RHL C11 C12 C13 118.344 1.50 +RHL C11 C12 H22 120.760 1.50 +RHL C13 C12 H22 120.895 1.50 +RHL C12 C13 C14 119.739 1.50 +RHL C12 C13 H23 120.410 1.50 +RHL C14 C13 H23 119.846 1.50 +RHL C13 C14 C15 117.550 1.50 +RHL C13 C14 H24 121.210 1.50 +RHL C15 C14 H24 121.240 1.50 +RHL N4 C15 N5 115.798 1.50 +RHL N4 C15 C14 122.996 1.50 +RHL N5 C15 C14 121.206 1.50 +RHL N5 C16 N6 115.798 1.50 +RHL N5 C16 C17 121.206 1.50 +RHL N6 C16 C17 122.996 1.50 +RHL C16 C17 C18 117.550 1.50 +RHL C16 C17 H25 121.240 1.50 +RHL C18 C17 H25 121.210 1.50 +RHL C17 C18 C19 119.739 1.50 +RHL C17 C18 H26 119.846 1.50 +RHL C19 C18 H26 120.410 1.50 +RHL C18 C19 C20 118.344 1.50 +RHL C18 C19 H27 120.895 1.50 +RHL C20 C19 H27 120.760 1.50 +RHL N6 C20 C19 123.737 1.50 +RHL N6 C20 H28 117.784 1.50 +RHL C19 C20 H28 118.470 1.50 +RHL CB C01 H29 109.544 1.50 +RHL CB C01 H30 109.544 1.50 +RHL CB C01 H31 109.544 1.50 +RHL H29 C01 H30 109.381 1.50 +RHL H29 C01 H31 109.381 1.50 +RHL H30 C01 H31 109.381 1.50 loop_ _chem_comp_tor.comp_id @@ -343,79 +406,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHL var_1 O1 C1 N5 C16 180.000 20.000 2 -RHL var_2 C1 N5 C15 N4 108.667 20.000 3 -RHL CONST_1 N5 C15 C14 C13 0.000 0.000 0 -RHL CONST_2 C15 C14 C13 C12 0.000 0.000 0 -RHL CONST_3 C14 C13 C12 C11 0.000 0.000 0 -RHL CONST_4 C13 C12 C11 N4 0.000 0.000 0 -RHL CONST_5 N5 C15 N4 RH1 0.000 0.000 0 -RHL CONST_6 C15 N4 C11 C12 0.000 0.000 0 -RHL var_3 C1 N5 C16 C17 87.722 20.000 3 -RHL CONST_7 N5 C16 C17 C18 0.000 0.000 0 -RHL CONST_8 C16 C17 C18 C19 0.000 0.000 0 -RHL CONST_9 C17 C18 C19 C20 0.000 0.000 0 -RHL CONST_10 C18 C19 C20 N6 0.000 0.000 0 -RHL CONST_11 C19 C20 N6 RH1 0.000 0.000 0 -RHL CONST_12 C20 N6 C16 N5 0.000 0.000 0 -RHL var_4 C20 N6 RH1 N4 122.419 20.000 3 -RHL var_5 N6 RH1 N4 C15 51.740 20.000 3 -RHL var_6 O1 C1 C2 C3 180.000 20.000 3 -RHL var_7 C1 C2 C3 C4 180.000 20.000 3 -RHL var_8 C2 C3 C4 C5 180.000 20.000 3 -RHL var_9 C3 C4 C5 C6 180.000 20.000 3 -RHL var_10 C4 C5 C6 C7 180.000 20.000 3 -RHL var_11 C5 C6 C7 C8 180.000 20.000 3 -RHL var_12 C6 C7 C8 C9 180.000 20.000 3 -RHL var_13 C7 C8 C9 CA 180.000 20.000 3 -RHL var_14 C8 C9 CA CB 180.000 20.000 3 -RHL var_15 C9 CA CB C01 180.000 20.000 3 -RHL var_16 CA CB C01 H011 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -RHL chir_01 RH1 N6 . N4 cross1 +RHL sp2_sp2_1 O1 C1 N5 C15 0.000 5.0 2 +RHL sp2_sp3_1 O1 C1 C2 C3 120.000 20.0 6 +RHL sp3_sp3_1 C9 CA CB C01 180.000 10.0 3 +RHL sp3_sp3_2 H29 C01 CB CA 180.000 10.0 3 +RHL const_0 C12 C11 N4 C15 0.000 0.0 1 +RHL const_1 N5 C15 N4 C11 180.000 0.0 1 +RHL sp2_sp2_2 N4 C15 N5 C1 0.000 5.0 2 +RHL sp2_sp2_3 N6 C16 N5 C1 0.000 5.0 2 +RHL const_2 N5 C16 N6 C20 180.000 0.0 1 +RHL const_3 C19 C20 N6 C16 0.000 0.0 1 +RHL const_4 N4 C11 C12 C13 0.000 0.0 1 +RHL const_5 C11 C12 C13 C14 0.000 0.0 1 +RHL const_6 C12 C13 C14 C15 0.000 0.0 1 +RHL const_7 C13 C14 C15 N5 180.000 0.0 1 +RHL const_8 N5 C16 C17 C18 180.000 0.0 1 +RHL const_9 C16 C17 C18 C19 0.000 0.0 1 +RHL const_10 C17 C18 C19 C20 0.000 0.0 1 +RHL const_11 C18 C19 C20 N6 0.000 0.0 1 +RHL sp3_sp3_3 C1 C2 C3 C4 180.000 10.0 3 +RHL sp3_sp3_4 C2 C3 C4 C5 180.000 10.0 3 +RHL sp3_sp3_5 C3 C4 C5 C6 180.000 10.0 3 +RHL sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +RHL sp3_sp3_7 C5 C6 C7 C8 180.000 10.0 3 +RHL sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +RHL sp3_sp3_9 C7 C8 C9 CA 180.000 10.0 3 +RHL sp3_sp3_10 C8 C9 CA CB 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RHL plan-1 C1 0.020 -RHL plan-1 O1 0.020 -RHL plan-1 C2 0.020 -RHL plan-1 N5 0.020 -RHL plan-2 N4 0.020 -RHL plan-2 RH1 0.020 -RHL plan-2 C11 0.020 -RHL plan-2 C15 0.020 -RHL plan-2 C12 0.020 -RHL plan-2 C13 0.020 -RHL plan-2 C14 0.020 -RHL plan-2 H11 0.020 -RHL plan-2 H12 0.020 -RHL plan-2 H13 0.020 -RHL plan-2 H14 0.020 -RHL plan-2 N5 0.020 -RHL plan-3 N5 0.020 -RHL plan-3 C1 0.020 -RHL plan-3 C15 0.020 -RHL plan-3 C16 0.020 -RHL plan-4 N6 0.020 -RHL plan-4 RH1 0.020 +RHL plan-1 C11 0.020 +RHL plan-1 C12 0.020 +RHL plan-1 C13 0.020 +RHL plan-1 C14 0.020 +RHL plan-1 C15 0.020 +RHL plan-1 H21 0.020 +RHL plan-1 H22 0.020 +RHL plan-1 H23 0.020 +RHL plan-1 H24 0.020 +RHL plan-1 N4 0.020 +RHL plan-1 N5 0.020 +RHL plan-2 C16 0.020 +RHL plan-2 C17 0.020 +RHL plan-2 C18 0.020 +RHL plan-2 C19 0.020 +RHL plan-2 C20 0.020 +RHL plan-2 H25 0.020 +RHL plan-2 H26 0.020 +RHL plan-2 H27 0.020 +RHL plan-2 H28 0.020 +RHL plan-2 N5 0.020 +RHL plan-2 N6 0.020 +RHL plan-3 C1 0.020 +RHL plan-3 C2 0.020 +RHL plan-3 N5 0.020 +RHL plan-3 O1 0.020 +RHL plan-4 C1 0.020 +RHL plan-4 C15 0.020 RHL plan-4 C16 0.020 -RHL plan-4 C20 0.020 -RHL plan-4 C17 0.020 -RHL plan-4 C18 0.020 -RHL plan-4 C19 0.020 -RHL plan-4 N5 0.020 -RHL plan-4 H17 0.020 -RHL plan-4 H18 0.020 -RHL plan-4 H19 0.020 -RHL plan-4 H20 0.020 +RHL plan-4 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RHL ring-1 N4 YES +RHL ring-1 C11 YES +RHL ring-1 C12 YES +RHL ring-1 C13 YES +RHL ring-1 C14 YES +RHL ring-1 C15 YES +RHL ring-2 N6 YES +RHL ring-2 C16 YES +RHL ring-2 C17 YES +RHL ring-2 C18 YES +RHL ring-2 C19 YES +RHL ring-2 C20 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHL acedrg 300 'dictionary generator' +RHL 'acedrg_database' 12 'data source' +RHL rdkit 2019.09.1 'Chemoinformatics tool' +RHL servalcat 0.4.88 'optimization tool' +RHL metalCoord 0.1.47 'metal coordination analysis' diff --git a/r/RMD.cif b/r/RMD.cif index f7fdd0f84a..4d7c4e758a 100644 --- a/r/RMD.cif +++ b/r/RMD.cif @@ -7,65 +7,66 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RMD RMD '"[(1,2,5,6-eta)-cyclooctane-1,2,5,6-' NON-POLYMER 47 23 . +RMD RMD . NON-POLYMER 46 22 . data_comp_RMD loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RMD O2A O O 0.000 28.384 -13.585 -20.179 -RMD C4A C C 0.000 28.063 -14.489 -20.907 -RMD C3A C CH2 0.000 26.706 -15.168 -21.011 -RMD H3 H H 0.000 25.882 -14.444 -21.091 -RMD H4 H H 0.000 26.514 -15.849 -20.169 -RMD C2A C CH2 0.000 26.809 -15.988 -22.330 -RMD H2 H H 0.000 26.270 -15.554 -23.184 -RMD H1 H H 0.000 26.544 -17.051 -22.232 -RMD NA N N 0.000 28.925 -14.995 -21.784 -RMD C1A C C 0.000 28.311 -15.856 -22.555 -RMD O1A O O 0.000 28.904 -16.479 -23.411 -RMD C1B C CH2 0.000 30.364 -14.589 -21.912 -RMD H5 H H 0.000 31.016 -15.262 -21.335 -RMD H6 H H 0.000 30.513 -13.554 -21.570 -RMD C2B C CH2 0.000 30.713 -14.693 -23.413 -RMD H7 H H 0.000 31.102 -13.729 -23.772 -RMD H8 H H 0.000 29.813 -14.960 -23.986 -RMD C3B C CT 0.000 31.778 -15.776 -23.598 -RMD RH RH RH 0.000 32.014 -17.103 -25.407 -RMD C7B C CH1 0.000 31.667 -17.062 -23.240 -RMD H9 H H 0.000 30.791 -17.499 -22.738 -RMD C6B C CH1 0.000 32.845 -17.713 -23.450 -RMD H10 H H 0.000 33.117 -18.728 -23.124 -RMD C5B C CH1 0.000 33.707 -16.721 -24.069 -RMD H11 H H 0.000 34.773 -16.843 -24.313 -RMD C4B C CH1 0.000 33.000 -15.578 -24.128 -RMD H12 H H 0.000 33.388 -14.611 -24.481 -RMD C5C C CH1 0.000 33.676 -16.328 -26.472 -RMD H24 H H 0.000 34.451 -15.845 -25.859 -RMD C6C C CH2 0.000 34.069 -17.713 -27.098 -RMD H16 H H 0.000 35.090 -17.900 -26.732 -RMD H17 H H 0.000 34.098 -17.526 -28.182 -RMD C7C C CH2 0.000 33.204 -18.917 -26.817 -RMD H15 H H 0.000 33.677 -19.389 -25.943 -RMD H14 H H 0.000 33.343 -19.559 -27.699 -RMD C4C C CH1 0.000 32.490 -15.621 -26.607 -RMD H23 H H 0.000 32.556 -14.691 -26.023 -RMD C3C C CH2 0.000 31.435 -15.433 -27.763 -RMD H21 H H 0.000 31.961 -15.080 -28.662 -RMD H22 H H 0.000 30.702 -14.676 -27.448 -RMD C2C C CH2 0.000 30.709 -16.752 -28.076 -RMD H19 H H 0.000 31.144 -17.236 -28.963 -RMD H20 H H 0.000 29.636 -16.576 -28.245 -RMD C1C C CH1 0.000 30.894 -17.660 -26.853 -RMD H18 H H 0.000 29.896 -17.866 -26.439 -RMD C8C C CH1 0.000 31.697 -18.729 -26.549 -RMD H13 H H 0.000 31.196 -19.570 -26.047 +RMD RH RH RH RH 5.00 32.807 -16.870 -25.910 +RMD C2A C2A C CH2 0 26.228 -15.583 -21.760 +RMD C1A C1A C CR5 0 27.464 -16.400 -21.992 +RMD O1A O1A O O 0 27.502 -17.567 -22.401 +RMD C3A C3A C CH2 0 26.723 -14.264 -21.208 +RMD C4A C4A C CR5 0 28.219 -14.359 -21.242 +RMD O2A O2A O O 0 29.014 -13.465 -20.927 +RMD NA NA N NR5 0 28.570 -15.626 -21.681 +RMD C1B C1B C CH2 0 29.951 -16.100 -21.810 +RMD C2B C2B C CH2 0 30.479 -15.935 -23.226 +RMD C3B C3B C CR5 -1 31.962 -16.119 -23.358 +RMD C7B C7B C CR15 0 32.662 -17.291 -23.161 +RMD C6B C6B C CR15 0 34.027 -17.040 -23.396 +RMD C5B C5B C CR15 0 34.149 -15.696 -23.744 +RMD C4B C4B C CR15 0 32.858 -15.136 -23.717 +RMD C8C C8C C CH1 -1 31.683 -18.529 -27.473 +RMD C7C C7C C CH2 0 33.190 -18.791 -27.442 +RMD C6C C6C C CH2 0 34.101 -17.627 -27.866 +RMD C1C C1C C CH1 -1 31.069 -17.595 -26.599 +RMD C2C C2C C CH2 0 30.285 -16.417 -27.196 +RMD C3C C3C C CH2 0 31.188 -15.263 -27.623 +RMD C4C C4C C CH1 -1 32.677 -15.538 -27.362 +RMD C5C C5C C CH1 -1 33.407 -16.329 -28.286 +RMD H1 H1 H H 0 25.639 -16.025 -21.125 +RMD H2 H2 H H 0 25.744 -15.449 -22.594 +RMD H3 H3 H H 0 26.409 -14.131 -20.296 +RMD H4 H4 H H 0 26.414 -13.521 -21.756 +RMD H5 H5 H H 0 29.990 -17.047 -21.560 +RMD H6 H6 H H 0 30.525 -15.602 -21.190 +RMD H7 H7 H H 0 30.243 -15.039 -23.547 +RMD H8 H8 H H 0 30.029 -16.583 -23.807 +RMD H9 H9 H H 0 32.280 -18.118 -22.916 +RMD H10 H10 H H 0 34.726 -17.667 -23.341 +RMD H11 H11 H H 0 34.946 -15.248 -23.967 +RMD H12 H12 H H 0 32.632 -14.243 -23.919 +RMD H13 H13 H H 0 31.472 -18.300 -28.369 +RMD H14 H14 H H 0 33.391 -19.553 -28.027 +RMD H15 H15 H H 0 33.449 -19.063 -26.536 +RMD H16 H16 H H 0 34.658 -17.942 -28.609 +RMD H17 H17 H H 0 34.714 -17.436 -27.123 +RMD H18 H18 H H 0 30.522 -18.061 -25.980 +RMD H19 H19 H H 0 29.651 -16.082 -26.526 +RMD H20 H20 H H 0 29.755 -16.723 -27.964 +RMD H21 H21 H H 0 30.919 -14.460 -27.127 +RMD H22 H22 H H 0 31.047 -15.070 -28.577 +RMD H23 H23 H H 0 33.132 -14.717 -27.227 +RMD H24 H24 H H 0 32.841 -16.554 -29.013 loop_ _chem_comp_tree.comp_id @@ -74,128 +75,180 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type RMD O2A n/a C4A START -RMD C4A O2A NA . +RMD C4A O2A NA . RMD C3A C4A C2A . -RMD H3 C3A . . -RMD H4 C3A . . -RMD C2A C3A H1 . -RMD H2 C2A . . -RMD H1 C2A . . -RMD NA C4A C1B . -RMD C1A NA O1A . -RMD O1A C1A . . -RMD C1B NA C2B . -RMD H5 C1B . . -RMD H6 C1B . . +RMD H3 C3A . . +RMD H4 C3A . . +RMD C2A C3A H1 . +RMD H2 C2A . . +RMD H1 C2A . . +RMD NA C4A C1B . +RMD C1A NA O1A . +RMD O1A C1A . . +RMD C1B NA C2B . +RMD H5 C1B . . +RMD H6 C1B . . RMD C2B C1B C3B . -RMD H7 C2B . . -RMD H8 C2B . . -RMD C3B C2B RH . -RMD RH C3B C5C . -RMD C7B RH H9 . -RMD H9 C7B . . -RMD C6B RH H10 . -RMD H10 C6B . . -RMD C5B RH H11 . -RMD H11 C5B . . -RMD C4B RH H12 . -RMD H12 C4B . . -RMD C5C RH C4C . -RMD H24 C5C . . +RMD H7 C2B . . +RMD H8 C2B . . +RMD C3B C2B RH . +RMD RH C3B C5C . +RMD C7B RH H9 . +RMD H9 C7B . . +RMD C6B RH H10 . +RMD H10 C6B . . +RMD C5B RH H11 . +RMD H11 C5B . . +RMD C4B RH H12 . +RMD H12 C4B . . +RMD C5C RH C4C . +RMD H24 C5C . . RMD C6C C5C C7C . -RMD H16 C6C . . -RMD H17 C6C . . +RMD H16 C6C . . +RMD H17 C6C . . RMD C7C C6C H14 . -RMD H15 C7C . . -RMD H14 C7C . . +RMD H15 C7C . . +RMD H14 C7C . . RMD C4C C5C C3C . -RMD H23 C4C . . +RMD H23 C4C . . RMD C3C C4C C2C . -RMD H21 C3C . . -RMD H22 C3C . . +RMD H21 C3C . . +RMD H22 C3C . . RMD C2C C3C C1C . -RMD H19 C2C . . -RMD H20 C2C . . +RMD H19 C2C . . +RMD H20 C2C . . RMD C1C C2C C8C . -RMD H18 C1C . . +RMD H18 C1C . . RMD C8C C1C H13 . -RMD H13 C8C . END -RMD C2A C1A . ADD -RMD C3B C7B . ADD -RMD C3B C4B . ADD -RMD C7B C6B . ADD -RMD C6B C5B . ADD -RMD C5B C4B . ADD -RMD RH C8C . ADD -RMD RH C1C . ADD -RMD RH C4C . ADD -RMD C8C C7C . ADD +RMD H13 C8C . END +RMD C2A C1A . ADD +RMD C3B C7B . ADD +RMD C3B C4B . ADD +RMD C7B C6B . ADD +RMD C6B C5B . ADD +RMD C5B C4B . ADD +RMD RH C8C . ADD +RMD RH C1C . ADD +RMD RH C4C . ADD +RMD C8C C7C . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RMD C2A C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +RMD C1A C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +RMD O1A O(C[5]C[5]N[5]) +RMD C3A C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +RMD C4A C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +RMD O2A O(C[5]C[5]N[5]) +RMD NA N[5](C[5]C[5]O)2(CCHH){4|H<1>} +RMD C1B C(N[5]C[5]2)(CC[5a]HH)(H)2 +RMD C2B C(C[5a]C[5a]2)(CN[5]HH)(H)2 +RMD C3B C[5a](C[5a]C[5a]H)2(CCHH){2|H<1>} +RMD C7B C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RMD C6B C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +RMD C5B C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +RMD C4B C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RMD C8C C(CCHH)(CCH)(H) +RMD C7C C(CCHH)(CCH)(H)2 +RMD C6C C(CCHH)(CCH)(H)2 +RMD C1C C(CCHH)(CCH)(H) +RMD C2C C(CCHH)(CCH)(H)2 +RMD C3C C(CCHH)(CCH)(H)2 +RMD C4C C(CCHH)(CCH)(H) +RMD C5C C(CCHH)(CCH)(H) +RMD H1 H(C[5]C[5]2H) +RMD H2 H(C[5]C[5]2H) +RMD H3 H(C[5]C[5]2H) +RMD H4 H(C[5]C[5]2H) +RMD H5 H(CN[5]CH) +RMD H6 H(CN[5]CH) +RMD H7 H(CC[5a]CH) +RMD H8 H(CC[5a]CH) +RMD H9 H(C[5a]C[5a]2) +RMD H10 H(C[5a]C[5a]2) +RMD H11 H(C[5a]C[5a]2) +RMD H12 H(C[5a]C[5a]2) +RMD H13 H(CCC) +RMD H14 H(CCCH) +RMD H15 H(CCCH) +RMD H16 H(CCCH) +RMD H17 H(CCCH) +RMD H18 H(CCC) +RMD H19 H(CCCH) +RMD H20 H(CCCH) +RMD H21 H(CCCH) +RMD H22 H(CCCH) +RMD H23 H(CCC) +RMD H24 H(CCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RMD C2A C1A single 1.524 0.020 1.524 0.020 -RMD C2A C3A single 1.557 0.020 1.557 0.020 -RMD O1A C1A double 1.213 0.020 1.213 0.020 -RMD C1A NA single 1.309 0.020 1.309 0.020 -RMD C3A C4A single 1.521 0.020 1.521 0.020 -RMD C4A O2A double 1.204 0.020 1.204 0.020 -RMD NA C4A single 1.330 0.020 1.330 0.020 -RMD C1B NA single 1.501 0.020 1.501 0.020 -RMD C2B C1B single 1.545 0.020 1.545 0.020 -RMD C3B C2B single 1.530 0.020 1.530 0.020 -RMD C3B C7B single 1.340 0.020 1.340 0.020 -RMD C3B C4B single 1.347 0.020 1.347 0.020 -RMD RH C3B single 2.256 0.020 2.256 0.020 -RMD C7B C6B single 1.362 0.020 1.362 0.020 -RMD C7B RH single 2.195 0.020 2.195 0.020 -RMD C6B C5B single 1.453 0.020 1.453 0.020 -RMD C6B RH single 2.212 0.020 2.212 0.020 -RMD C5B C4B single 1.345 0.020 1.345 0.020 -RMD C5B RH single 2.191 0.020 2.191 0.020 -RMD C4B RH single 2.221 0.020 2.221 0.020 -RMD RH C8C single 2.012 0.020 2.012 0.020 -RMD RH C1C single 1.912 0.020 1.912 0.020 -RMD RH C4C single 1.965 0.020 1.965 0.020 -RMD C5C RH single 2.121 0.020 2.121 0.020 -RMD C8C C7C single 1.542 0.020 1.542 0.020 -RMD C8C C1C single 1.371 0.020 1.371 0.020 -RMD C7C C6C single 1.509 0.020 1.509 0.020 -RMD C6C C5C single 1.570 0.020 1.570 0.020 -RMD C1C C2C single 1.534 0.020 1.534 0.020 -RMD C2C C3C single 1.538 0.020 1.538 0.020 -RMD C3C C4C single 1.576 0.020 1.576 0.020 -RMD C4C C5C single 1.387 0.020 1.387 0.020 -RMD H1 C2A single 1.089 0.010 0.989 0.005 -RMD H2 C2A single 1.089 0.010 0.989 0.005 -RMD H3 C3A single 1.089 0.010 0.989 0.005 -RMD H4 C3A single 1.089 0.010 0.989 0.005 -RMD H5 C1B single 1.089 0.010 0.989 0.005 -RMD H6 C1B single 1.089 0.010 0.989 0.005 -RMD H7 C2B single 1.089 0.010 0.989 0.005 -RMD H8 C2B single 1.089 0.010 0.989 0.005 -RMD H9 C7B single 1.089 0.010 0.989 0.005 -RMD H10 C6B single 1.089 0.010 0.989 0.005 -RMD H11 C5B single 1.089 0.010 0.989 0.005 -RMD H12 C4B single 1.089 0.010 0.989 0.005 -RMD H13 C8C single 1.089 0.010 0.989 0.005 -RMD H14 C7C single 1.089 0.010 0.989 0.005 -RMD H15 C7C single 1.089 0.010 0.989 0.005 -RMD H16 C6C single 1.089 0.010 0.989 0.005 -RMD H17 C6C single 1.089 0.010 0.989 0.005 -RMD H18 C1C single 1.089 0.010 0.989 0.005 -RMD H19 C2C single 1.089 0.010 0.989 0.005 -RMD H20 C2C single 1.089 0.010 0.989 0.005 -RMD H21 C3C single 1.089 0.010 0.989 0.005 -RMD H22 C3C single 1.089 0.010 0.989 0.005 -RMD H23 C4C single 1.089 0.010 0.989 0.005 -RMD H24 C5C single 1.089 0.010 0.989 0.005 +RMD C3B RH SING n 2.15 0.2 2.15 0.2 +RMD C7B RH SING n 2.15 0.2 2.15 0.2 +RMD C6B RH SING n 2.15 0.2 2.15 0.2 +RMD C5B RH SING n 2.15 0.2 2.15 0.2 +RMD C4B RH SING n 2.15 0.2 2.15 0.2 +RMD RH C8C SING n 2.15 0.2 2.15 0.2 +RMD RH C1C SING n 2.15 0.2 2.15 0.2 +RMD RH C4C SING n 2.15 0.2 2.15 0.2 +RMD RH C5C SING n 2.15 0.2 2.15 0.2 +RMD C2A C1A SINGLE n 1.500 0.0100 1.500 0.0100 +RMD C2A C3A SINGLE n 1.514 0.0100 1.514 0.0100 +RMD C1A O1A DOUBLE n 1.232 0.0175 1.232 0.0175 +RMD C1A NA SINGLE n 1.382 0.0100 1.382 0.0100 +RMD C3A C4A SINGLE n 1.500 0.0100 1.500 0.0100 +RMD C4A O2A DOUBLE n 1.232 0.0175 1.232 0.0175 +RMD C4A NA SINGLE n 1.382 0.0100 1.382 0.0100 +RMD NA C1B SINGLE n 1.461 0.0100 1.461 0.0100 +RMD C1B C2B SINGLE n 1.516 0.0200 1.516 0.0200 +RMD C2B C3B SINGLE n 1.499 0.0100 1.499 0.0100 +RMD C3B C7B SINGLE y 1.383 0.0200 1.383 0.0200 +RMD C3B C4B SINGLE y 1.383 0.0200 1.383 0.0200 +RMD C7B C6B DOUBLE y 1.423 0.0200 1.423 0.0200 +RMD C6B C5B SINGLE y 1.411 0.0182 1.411 0.0182 +RMD C5B C4B DOUBLE y 1.423 0.0200 1.423 0.0200 +RMD C8C C7C SINGLE n 1.506 0.0200 1.506 0.0200 +RMD C8C C1C SINGLE n 1.383 0.0200 1.383 0.0200 +RMD C7C C6C SINGLE n 1.509 0.0200 1.509 0.0200 +RMD C6C C5C SINGLE n 1.506 0.0200 1.506 0.0200 +RMD C1C C2C SINGLE n 1.506 0.0200 1.506 0.0200 +RMD C2C C3C SINGLE n 1.509 0.0200 1.509 0.0200 +RMD C3C C4C SINGLE n 1.506 0.0200 1.506 0.0200 +RMD C4C C5C SINGLE n 1.383 0.0200 1.383 0.0200 +RMD C2A H1 SINGLE n 1.092 0.0100 0.973 0.0180 +RMD C2A H2 SINGLE n 1.092 0.0100 0.973 0.0180 +RMD C3A H3 SINGLE n 1.092 0.0100 0.973 0.0180 +RMD C3A H4 SINGLE n 1.092 0.0100 0.973 0.0180 +RMD C1B H5 SINGLE n 1.092 0.0100 0.981 0.0103 +RMD C1B H6 SINGLE n 1.092 0.0100 0.981 0.0103 +RMD C2B H7 SINGLE n 1.092 0.0100 0.980 0.0157 +RMD C2B H8 SINGLE n 1.092 0.0100 0.980 0.0157 +RMD C7B H9 SINGLE n 1.085 0.0150 0.943 0.0157 +RMD C6B H10 SINGLE n 1.085 0.0150 0.941 0.0156 +RMD C5B H11 SINGLE n 1.085 0.0150 0.941 0.0156 +RMD C4B H12 SINGLE n 1.085 0.0150 0.943 0.0157 +RMD C8C H13 SINGLE n 1.092 0.0100 0.945 0.0129 +RMD C7C H14 SINGLE n 1.092 0.0100 0.981 0.0171 +RMD C7C H15 SINGLE n 1.092 0.0100 0.981 0.0171 +RMD C6C H16 SINGLE n 1.092 0.0100 0.981 0.0171 +RMD C6C H17 SINGLE n 1.092 0.0100 0.981 0.0171 +RMD C1C H18 SINGLE n 1.092 0.0100 0.945 0.0129 +RMD C2C H19 SINGLE n 1.092 0.0100 0.981 0.0171 +RMD C2C H20 SINGLE n 1.092 0.0100 0.981 0.0171 +RMD C3C H21 SINGLE n 1.092 0.0100 0.981 0.0171 +RMD C3C H22 SINGLE n 1.092 0.0100 0.981 0.0171 +RMD C4C H23 SINGLE n 1.092 0.0100 0.945 0.0129 +RMD C5C H24 SINGLE n 1.092 0.0100 0.945 0.0129 loop_ _chem_comp_angle.comp_id @@ -204,153 +257,117 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RMD O2A C4A C3A 127.899 3.000 -RMD O2A C4A NA 120.767 3.000 -RMD C3A C4A NA 111.309 3.000 -RMD C4A C3A H3 110.930 3.000 -RMD C4A C3A H4 110.953 3.000 -RMD C4A C3A C2A 103.538 3.000 -RMD H3 C3A H4 109.457 3.000 -RMD H3 C3A C2A 110.924 3.000 -RMD H4 C3A C2A 110.942 3.000 -RMD C3A C2A H2 112.213 3.000 -RMD C3A C2A H1 112.190 3.000 -RMD C3A C2A C1A 98.317 3.000 -RMD H2 C2A H1 109.461 3.000 -RMD H2 C2A C1A 112.173 3.000 -RMD H1 C2A C1A 112.168 3.000 -RMD C4A NA C1A 109.558 3.000 -RMD C4A NA C1B 125.094 3.000 -RMD C1A NA C1B 125.284 3.000 -RMD NA C1A O1A 121.606 3.000 -RMD NA C1A C2A 115.611 3.000 -RMD O1A C1A C2A 122.761 3.000 -RMD NA C1B H5 110.257 3.000 -RMD NA C1B H6 110.268 3.000 -RMD NA C1B C2B 106.341 3.000 -RMD H5 C1B H6 109.457 3.000 -RMD H5 C1B C2B 110.249 3.000 -RMD H6 C1B C2B 110.233 3.000 -RMD C1B C2B H7 109.668 3.000 -RMD C1B C2B H8 109.642 3.000 -RMD C1B C2B C3B 108.809 3.000 -RMD H7 C2B H8 109.461 3.000 -RMD H7 C2B C3B 109.596 3.000 -RMD H8 C2B C3B 109.650 3.000 -RMD C2B C3B RH 125.881 3.000 -RMD C2B C3B C7B 126.123 3.000 -RMD C2B C3B C4B 125.108 3.000 -RMD C7B C3B C4B 108.757 3.000 -RMD RH C3B C7B 70.016 3.000 -RMD RH C3B C4B 71.092 3.000 -RMD C3B RH C7B 34.996 3.000 -RMD C3B RH C6B 59.472 3.000 -RMD C3B RH C5B 59.248 3.000 -RMD C3B RH C4B 34.998 3.000 -RMD C3B RH C5C 105.648 3.000 -RMD C3B RH C8C 156.065 3.000 -RMD C3B RH C1C 135.771 3.000 -RMD C3B RH C4C 94.094 3.000 -RMD C7B RH C6B 36.008 3.000 -RMD C7B RH C5B 61.060 3.000 -RMD C6B RH C5B 38.522 3.000 -RMD C7B RH C4B 59.261 3.000 -RMD C6B RH C4B 60.864 3.000 -RMD C5B RH C4B 35.493 3.000 -RMD C7B RH C5C 127.798 3.000 -RMD C6B RH C5C 104.518 3.000 -RMD C5B RH C5C 68.743 3.000 -RMD C4B RH C5C 71.963 3.000 -RMD C8C RH C1C 40.803 3.000 -RMD C8C RH C4C 107.516 3.000 -RMD C1C RH C4C 84.248 3.000 -RMD C7B RH C8C 123.403 3.000 -RMD C6B RH C8C 109.785 3.000 -RMD C5B RH C8C 127.525 3.000 -RMD C4B RH C8C 162.097 3.000 -RMD C5C RH C8C 97.687 3.000 -RMD C7B RH C1C 131.261 3.000 -RMD C6B RH C1C 143.986 3.000 -RMD C5B RH C1C 164.817 3.000 -RMD C4B RH C1C 153.578 3.000 -RMD C5C RH C1C 100.705 3.000 -RMD C7B RH C4C 128.827 3.000 -RMD C6B RH C4C 131.083 3.000 -RMD C5B RH C4C 93.109 3.000 -RMD C4B RH C4C 74.119 3.000 -RMD C5C RH C4C 39.466 3.000 -RMD RH C7B H9 110.332 3.000 -RMD RH C7B C3B 74.988 3.000 -RMD RH C7B C6B 72.672 3.000 -RMD C3B C7B C6B 110.240 3.000 -RMD H9 C7B C3B 124.744 3.000 -RMD H9 C7B C6B 124.079 3.000 -RMD RH C6B H10 112.482 3.000 -RMD RH C6B C7B 71.319 3.000 -RMD RH C6B C5B 69.977 3.000 -RMD C7B C6B C5B 104.625 3.000 -RMD H10 C6B C7B 128.359 3.000 -RMD H10 C6B C5B 125.593 3.000 -RMD RH C5B H11 112.129 3.000 -RMD RH C5B C6B 71.501 3.000 -RMD RH C5B C4B 73.460 3.000 -RMD C6B C5B C4B 106.681 3.000 -RMD H11 C5B C6B 124.632 3.000 -RMD H11 C5B C4B 127.838 3.000 -RMD RH C4B H12 110.044 3.000 -RMD RH C4B C3B 73.910 3.000 -RMD RH C4B C5B 71.047 3.000 -RMD C3B C4B C5B 109.555 3.000 -RMD H12 C4B C3B 124.409 3.000 -RMD H12 C4B C5B 124.442 3.000 -RMD RH C5C H24 107.311 3.000 -RMD RH C5C C6C 94.246 3.000 -RMD RH C5C C4C 64.222 3.000 -RMD H24 C5C C6C 113.716 3.000 -RMD H24 C5C C4C 117.057 3.000 -RMD C6C C5C C4C 128.668 3.000 -RMD C5C C6C H16 107.013 3.000 -RMD C5C C6C H17 107.028 3.000 -RMD C5C C6C C7C 119.090 3.000 -RMD H16 C6C H17 109.490 3.000 -RMD H16 C6C C7C 107.005 3.000 -RMD H17 C6C C7C 107.002 3.000 -RMD C6C C7C H15 106.880 3.000 -RMD C6C C7C H14 106.856 3.000 -RMD C6C C7C C8C 119.689 3.000 -RMD H15 C7C H14 109.488 3.000 -RMD H15 C7C C8C 106.831 3.000 -RMD H14 C7C C8C 106.858 3.000 -RMD C5C C4C H23 111.449 3.000 -RMD C5C C4C C3C 134.774 3.000 -RMD C5C C4C RH 76.312 3.000 -RMD H23 C4C C3C 108.828 3.000 -RMD H23 C4C RH 104.957 3.000 -RMD C3C C4C RH 112.061 3.000 -RMD C4C C3C H21 109.013 3.000 -RMD C4C C3C H22 109.049 3.000 -RMD C4C C3C C2C 111.281 3.000 -RMD H21 C3C H22 109.479 3.000 -RMD H21 C3C C2C 109.002 3.000 -RMD H22 C3C C2C 108.997 3.000 -RMD C3C C2C H19 110.113 3.000 -RMD C3C C2C H20 110.167 3.000 -RMD C3C C2C C1C 106.763 3.000 -RMD H19 C2C H20 109.452 3.000 -RMD H19 C2C C1C 110.170 3.000 -RMD H20 C2C C1C 110.146 3.000 -RMD C2C C1C H18 107.499 3.000 -RMD C2C C1C C8C 135.129 3.000 -RMD C2C C1C RH 120.069 3.000 -RMD H18 C1C C8C 109.711 3.000 -RMD H18 C1C RH 103.998 3.000 -RMD C8C C1C RH 73.524 3.000 -RMD C1C C8C H13 116.804 3.000 -RMD C1C C8C RH 65.673 3.000 -RMD C1C C8C C7C 128.963 3.000 -RMD RH C8C C7C 92.476 3.000 -RMD H13 C8C RH 107.893 3.000 -RMD H13 C8C C7C 113.680 3.000 +RMD RH C3B C2B 109.47 5.0 +RMD RH C3B C7B 109.47 5.0 +RMD RH C3B C4B 109.47 5.0 +RMD RH C7B C3B 109.47 5.0 +RMD RH C7B C6B 109.47 5.0 +RMD RH C7B H9 109.47 5.0 +RMD RH C6B C7B 109.47 5.0 +RMD RH C6B C5B 109.47 5.0 +RMD RH C6B H10 109.47 5.0 +RMD RH C5B C6B 109.47 5.0 +RMD RH C5B C4B 109.47 5.0 +RMD RH C5B H11 109.47 5.0 +RMD RH C4B C3B 109.47 5.0 +RMD RH C4B C5B 109.47 5.0 +RMD RH C4B H12 109.47 5.0 +RMD RH C8C C7C 109.47 5.0 +RMD RH C8C C1C 109.47 5.0 +RMD RH C8C H13 109.47 5.0 +RMD RH C1C C8C 109.47 5.0 +RMD RH C1C C2C 109.47 5.0 +RMD RH C1C H18 109.47 5.0 +RMD RH C4C C3C 109.47 5.0 +RMD RH C4C C5C 109.47 5.0 +RMD RH C4C H23 109.47 5.0 +RMD RH C5C C6C 109.47 5.0 +RMD RH C5C C4C 109.47 5.0 +RMD RH C5C H24 109.47 5.0 +RMD C1A C2A C3A 105.304 1.50 +RMD C1A C2A H1 110.633 1.50 +RMD C1A C2A H2 110.633 1.50 +RMD C3A C2A H1 110.857 1.50 +RMD C3A C2A H2 110.857 1.50 +RMD H1 C2A H2 108.814 1.50 +RMD C2A C1A O1A 127.179 2.53 +RMD C2A C1A NA 108.611 1.50 +RMD O1A C1A NA 124.210 1.50 +RMD C2A C3A C4A 105.304 1.50 +RMD C2A C3A H3 110.857 1.50 +RMD C2A C3A H4 110.857 1.50 +RMD C4A C3A H3 110.633 1.50 +RMD C4A C3A H4 110.633 1.50 +RMD H3 C3A H4 108.814 1.50 +RMD C3A C4A O2A 127.179 2.53 +RMD C3A C4A NA 108.611 1.50 +RMD O2A C4A NA 124.210 1.50 +RMD C1A NA C4A 113.488 1.50 +RMD C1A NA C1B 123.256 3.00 +RMD C4A NA C1B 123.256 3.00 +RMD NA C1B C2B 111.610 2.33 +RMD NA C1B H5 109.031 1.50 +RMD NA C1B H6 109.031 1.50 +RMD C2B C1B H5 109.284 1.50 +RMD C2B C1B H6 109.284 1.50 +RMD H5 C1B H6 107.971 1.50 +RMD C1B C2B C3B 113.549 3.00 +RMD C1B C2B H7 109.036 1.50 +RMD C1B C2B H8 109.036 1.50 +RMD C3B C2B H7 109.035 1.50 +RMD C3B C2B H8 109.035 1.50 +RMD H7 C2B H8 107.743 1.50 +RMD C2B C3B C7B 126.210 3.00 +RMD C2B C3B C4B 126.210 3.00 +RMD C7B C3B C4B 107.579 1.50 +RMD C3B C7B C6B 108.227 1.50 +RMD C3B C7B H9 125.345 2.86 +RMD C6B C7B H9 126.428 2.30 +RMD C7B C6B C5B 107.983 1.50 +RMD C7B C6B H10 126.008 2.30 +RMD C5B C6B H10 126.008 2.30 +RMD C6B C5B C4B 107.983 1.50 +RMD C6B C5B H11 126.008 2.30 +RMD C4B C5B H11 126.008 2.30 +RMD C3B C4B C5B 108.227 1.50 +RMD C3B C4B H12 125.345 2.86 +RMD C5B C4B H12 126.428 2.30 +RMD C7C C8C C1C 109.471 3.00 +RMD C7C C8C H13 109.471 3.00 +RMD C1C C8C H13 109.471 3.00 +RMD C8C C7C C6C 111.339 3.00 +RMD C8C C7C H14 109.211 1.50 +RMD C8C C7C H15 109.211 1.50 +RMD C6C C7C H14 109.200 3.00 +RMD C6C C7C H15 109.200 3.00 +RMD H14 C7C H15 107.682 2.95 +RMD C7C C6C C5C 111.339 3.00 +RMD C7C C6C H16 109.200 3.00 +RMD C7C C6C H17 109.200 3.00 +RMD C5C C6C H16 109.211 1.50 +RMD C5C C6C H17 109.211 1.50 +RMD H16 C6C H17 107.682 2.95 +RMD C8C C1C C2C 109.471 3.00 +RMD C8C C1C H18 109.471 3.00 +RMD C2C C1C H18 109.471 3.00 +RMD C1C C2C C3C 111.339 3.00 +RMD C1C C2C H19 109.211 1.50 +RMD C1C C2C H20 109.211 1.50 +RMD C3C C2C H19 109.200 3.00 +RMD C3C C2C H20 109.200 3.00 +RMD H19 C2C H20 107.682 2.95 +RMD C2C C3C C4C 111.339 3.00 +RMD C2C C3C H21 109.200 3.00 +RMD C2C C3C H22 109.200 3.00 +RMD C4C C3C H21 109.211 1.50 +RMD C4C C3C H22 109.211 1.50 +RMD H21 C3C H22 107.682 2.95 +RMD C3C C4C C5C 109.471 3.00 +RMD C3C C4C H23 109.471 3.00 +RMD C5C C4C H23 109.471 3.00 +RMD C6C C5C C4C 109.471 3.00 +RMD C6C C5C H24 109.471 3.00 +RMD C4C C5C H24 109.471 3.00 loop_ _chem_comp_tor.comp_id @@ -362,31 +379,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RMD var_1 O2A C4A C3A C2A 166.606 20.000 3 -RMD var_2 C4A C3A C2A C1A 11.856 20.000 3 -RMD var_3 C3A C2A C1A NA -10.512 20.000 3 -RMD var_4 O2A C4A NA C1B 4.113 20.000 2 -RMD var_5 C4A NA C1A O1A -177.812 20.000 2 -RMD var_6 C4A NA C1B C2B -146.046 20.000 3 -RMD var_7 NA C1B C2B C3B -115.813 20.000 3 -RMD var_8 C1B C2B C3B RH 148.445 20.000 3 -RMD var_9 C2B C3B C7B RH 120.443 20.000 3 -RMD var_10 C2B C3B C4B RH -121.098 20.000 3 -RMD var_11 C2B C3B RH C5C 104.053 20.000 3 -RMD var_12 C3B RH C8C C1C 95.343 20.000 3 -RMD var_13 C3B RH C1C C2C 82.329 20.000 3 -RMD var_14 C3B RH C4C C5C 109.787 20.000 3 -RMD var_15 C3B RH C6B C7B 36.269 20.000 3 -RMD var_16 C3B RH C5B C6B 78.368 20.000 3 -RMD var_17 C3B RH C5C C4C -77.080 20.000 3 -RMD var_18 RH C5C C6C C7C 2.807 20.000 3 -RMD var_19 C5C C6C C7C C8C 29.261 20.000 3 -RMD var_20 RH C5C C4C C3C -107.633 20.000 3 -RMD var_21 C5C C4C C3C C2C 65.973 20.000 3 -RMD var_22 C4C C3C C2C C1C 19.607 20.000 3 -RMD var_23 C3C C2C C1C C8C -102.196 20.000 3 -RMD var_24 C2C C1C C8C RH 116.326 20.000 3 -RMD var_25 C1C C8C C7C C6C 18.888 20.000 3 +RMD sp2_sp3_1 O1A C1A C2A C3A 180.000 20.0 6 +RMD sp3_sp3_1 C1A C2A C3A C4A 180.000 10.0 3 +RMD const_0 C5B C6B C7B C3B 0.000 0.0 1 +RMD const_1 C4B C5B C6B C7B 0.000 0.0 1 +RMD const_2 C3B C4B C5B C6B 0.000 0.0 1 +RMD sp3_sp3_2 C6C C7C C8C C1C -60.000 10.0 3 +RMD sp3_sp3_3 C2C C1C C8C C7C 180.000 10.0 3 +RMD sp3_sp3_4 C5C C6C C7C C8C 180.000 10.0 3 +RMD sp3_sp3_5 C4C C5C C6C C7C 60.000 10.0 3 +RMD sp3_sp3_6 C8C C1C C2C C3C 60.000 10.0 3 +RMD sp3_sp3_7 C1C C2C C3C C4C 180.000 10.0 3 +RMD sp3_sp3_8 C2C C3C C4C C5C -60.000 10.0 3 +RMD sp2_sp2_1 O1A C1A NA C1B 0.000 5.0 1 +RMD sp3_sp3_9 C3C C4C C5C C6C 180.000 10.0 3 +RMD sp2_sp3_2 O2A C4A C3A C2A 180.000 20.0 6 +RMD sp2_sp2_2 O2A C4A NA C1B 0.000 5.0 1 +RMD sp2_sp3_3 C1A NA C1B C2B -90.000 20.0 6 +RMD sp3_sp3_10 NA C1B C2B C3B 180.000 10.0 3 +RMD sp2_sp3_4 C7B C3B C2B C1B -90.000 20.0 6 +RMD const_3 C2B C3B C7B C6B 180.000 0.0 1 +RMD const_4 C2B C3B C4B C5B 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -396,30 +409,62 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RMD chir_01 C3B C2B C7B C4B positiv -RMD chir_02 C7B C3B C6B RH positiv -RMD chir_03 C6B C7B C5B RH positiv -RMD chir_04 C5B C6B C4B RH positiv -RMD chir_05 C4B C3B C5B RH negativ -RMD chir_06 C8C RH C7C C1C positiv -RMD chir_07 C1C RH C8C C2C positiv -RMD chir_08 C4C RH C3C C5C positiv -RMD chir_09 C5C RH C6C C4C negativ +RMD chir_1 C8C C7C C1C H13 both +RMD chir_2 C1C C2C C8C H18 both +RMD chir_3 C4C C3C C5C H23 both +RMD chir_4 C5C C6C C4C H24 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RMD plan-1 C1A 0.020 -RMD plan-1 C2A 0.020 -RMD plan-1 O1A 0.020 -RMD plan-1 NA 0.020 -RMD plan-2 C4A 0.020 -RMD plan-2 C3A 0.020 -RMD plan-2 O2A 0.020 -RMD plan-2 NA 0.020 -RMD plan-3 NA 0.020 -RMD plan-3 C1A 0.020 +RMD plan-1 C2B 0.020 +RMD plan-1 C3B 0.020 +RMD plan-1 C4B 0.020 +RMD plan-1 C5B 0.020 +RMD plan-1 C6B 0.020 +RMD plan-1 C7B 0.020 +RMD plan-1 H10 0.020 +RMD plan-1 H11 0.020 +RMD plan-1 H12 0.020 +RMD plan-1 H9 0.020 +RMD plan-2 C1A 0.020 +RMD plan-2 C2A 0.020 +RMD plan-2 NA 0.020 +RMD plan-2 O1A 0.020 +RMD plan-3 C3A 0.020 RMD plan-3 C4A 0.020 -RMD plan-3 C1B 0.020 +RMD plan-3 NA 0.020 +RMD plan-3 O2A 0.020 +RMD plan-4 C1A 0.020 +RMD plan-4 C1B 0.020 +RMD plan-4 C4A 0.020 +RMD plan-4 NA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RMD ring-1 C2A NO +RMD ring-1 C1A NO +RMD ring-1 C3A NO +RMD ring-1 C4A NO +RMD ring-1 NA NO +RMD ring-2 C3B YES +RMD ring-2 C7B YES +RMD ring-2 C6B YES +RMD ring-2 C5B YES +RMD ring-2 C4B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RMD acedrg 300 'dictionary generator' +RMD 'acedrg_database' 12 'data source' +RMD rdkit 2019.09.1 'Chemoinformatics tool' +RMD servalcat 0.4.88 'optimization tool' +RMD metalCoord 0.1.47 'metal coordination analysis' diff --git a/r/RTA.cif b/r/RTA.cif index a0ed3f5716..e08d6cda22 100644 --- a/r/RTA.cif +++ b/r/RTA.cif @@ -7,91 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RTA RTA '. ' NON-POLYMER 73 31 . +RTA RTA "(2,2':6',2''-TERPYRIDINE)-(2,2''-BIPYRIDINE) RUTHENIUM (II)" NON-POLYMER 72 30 . data_comp_RTA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTA H312 H H 0.000 17.396 7.678 20.064 -RTA C31 C CH2 0.000 16.626 8.307 19.612 -RTA H311 H H 0.000 15.991 7.696 18.967 -RTA C27 C CH1 0.000 17.321 9.119 18.735 -RTA H227 H H 0.000 16.451 9.141 18.064 -RTA C16 C CH1 0.000 18.171 8.617 17.618 -RTA H116 H H 0.000 17.301 8.637 16.947 -RTA C15 C CH2 0.000 18.388 7.272 17.296 -RTA H151 H H 0.000 17.400 6.847 17.108 -RTA H152 H H 0.000 18.815 6.816 18.191 -RTA C14 C CH2 0.000 19.233 7.018 16.185 -RTA H141 H H 0.000 18.606 6.418 15.522 -RTA H142 H H 0.000 20.022 6.390 16.605 -RTA C13 C CH2 0.000 19.805 8.065 15.464 -RTA H132 H H 0.000 19.461 7.917 14.438 -RTA H131 H H 0.000 20.881 7.884 15.516 -RTA N3 N N 0.000 18.733 9.586 16.919 -RTA C30 C CH2 0.000 15.856 8.884 20.608 -RTA H301 H H 0.000 16.251 8.454 21.531 -RTA H302 H H 0.000 14.852 8.494 20.427 -RTA C29 C CH2 0.000 15.802 10.271 20.726 -RTA H291 H H 0.000 16.153 10.474 21.740 -RTA H292 H H 0.000 14.739 10.511 20.656 -RTA C28 C CH2 0.000 16.501 11.035 19.840 -RTA H281 H H 0.000 17.127 11.646 20.494 -RTA H282 H H 0.000 15.722 11.659 19.397 -RTA N6 N N 0.000 17.278 10.485 18.838 -RTA RU RU RU 2.000 18.266 11.437 17.371 -RTA N5 N N 0.000 19.562 11.770 15.864 -RTA C23 C CH2 0.000 19.972 12.959 15.356 -RTA H231 H H 0.000 20.443 13.434 16.219 -RTA H232 H H 0.000 19.027 13.460 15.137 -RTA C24 C CH2 0.000 20.827 13.057 14.240 -RTA H241 H H 0.000 21.685 13.631 14.596 -RTA H242 H H 0.000 20.269 13.651 13.513 -RTA C25 C CH2 0.000 21.264 11.897 13.647 -RTA H251 H H 0.000 22.352 11.973 13.696 -RTA H252 H H 0.000 20.939 11.996 12.609 -RTA C26 C CH2 0.000 20.864 10.671 14.141 -RTA H261 H H 0.000 21.804 10.161 14.364 -RTA H262 H H 0.000 20.384 10.190 13.286 -RTA C22 C CH1 0.000 20.011 10.600 15.262 -RTA H222 H H 0.000 20.884 10.589 15.929 -RTA C12 C CH1 0.000 19.535 9.362 15.860 -RTA H112 H H 0.000 20.410 9.344 16.524 -RTA N4 N N 0.000 17.787 13.333 17.875 -RTA C21 C CH1 0.000 18.691 13.826 18.832 -RTA H221 H H 0.000 19.303 14.264 18.031 -RTA C20 C CH2 0.000 18.481 15.120 19.381 -RTA H201 H H 0.000 19.411 15.646 19.154 -RTA H202 H H 0.000 18.423 14.933 20.455 -RTA C19 C CH2 0.000 17.409 15.890 18.989 -RTA H191 H H 0.000 17.860 16.811 18.614 -RTA H192 H H 0.000 16.872 16.100 19.917 -RTA C18 C CH2 0.000 16.541 15.397 18.062 -RTA H181 H H 0.000 16.555 16.141 17.263 -RTA H182 H H 0.000 15.572 15.423 18.565 -RTA C17 C CH2 0.000 16.756 14.110 17.514 -RTA H172 H H 0.000 16.811 14.316 16.443 -RTA H171 H H 0.000 15.817 13.598 17.737 -RTA C11 C CH1 0.000 19.815 12.942 19.210 -RTA H111 H H 0.000 19.207 12.514 20.019 -RTA N2 N N 0.000 19.822 11.729 18.572 -RTA C10 C C1 0.000 20.834 13.242 20.134 -RTA H101 H H 0.000 20.845 14.188 20.648 -RTA C9 C C1 0.000 21.816 12.308 20.370 -RTA H91 H H 0.000 22.603 12.519 21.074 -RTA C8 C CH2 0.000 21.790 11.083 19.694 -RTA H81 H H 0.000 21.774 10.335 20.489 -RTA H82 H H 0.000 22.749 11.040 19.174 -RTA C7 C CH2 0.000 20.784 10.833 18.814 -RTA H72 H H 0.000 20.339 9.916 19.205 -RTA H71 H H 0.000 21.318 10.611 17.888 +RTA RU RU RU RU 5.00 18.583 11.224 17.550 +RTA N2 N2 N NRD6 -1 19.911 11.719 19.111 +RTA N3 N3 N NRD6 -1 19.290 9.495 17.194 +RTA N4 N4 N NRD6 -1 17.821 13.091 18.075 +RTA N5 N5 N NRD6 -1 19.998 11.948 16.157 +RTA N6 N6 N NRD6 -1 17.310 10.169 18.787 +RTA C7 C7 C CH2 0 20.897 10.807 19.729 +RTA C8 C8 C CH2 0 22.072 11.593 20.278 +RTA C9 C9 C CR16 0 21.671 12.851 20.943 +RTA C10 C10 C CR16 0 20.473 13.405 20.830 +RTA C11 C11 C CH1 0 19.368 12.801 20.009 +RTA C12 C12 C CH1 0 20.416 9.514 16.192 +RTA C13 C13 C CH2 0 20.649 8.151 15.544 +RTA C14 C14 C CH2 0 20.141 6.957 16.382 +RTA C15 C15 C CH2 0 18.698 7.122 16.933 +RTA C16 C16 C CH1 0 18.143 8.544 17.009 +RTA C17 C17 C CH2 0 16.679 13.773 17.403 +RTA C18 C18 C CH2 0 17.000 15.202 17.045 +RTA C19 C19 C CH2 0 17.712 15.962 18.162 +RTA C20 C20 C CH2 0 18.851 15.148 18.832 +RTA C21 C21 C CH1 0 18.393 13.768 19.287 +RTA C22 C22 C CH1 0 20.271 10.768 15.264 +RTA C23 C23 C CH2 0 19.897 13.273 15.480 +RTA C24 C24 C CH2 0 18.917 13.265 14.336 +RTA C25 C25 C CH2 0 19.138 12.092 13.390 +RTA C26 C26 C CH2 0 19.241 10.748 14.141 +RTA C27 C27 C CH1 0 16.976 8.919 18.008 +RTA C28 C28 C CH2 0 16.201 10.739 19.612 +RTA C29 C29 C CH2 0 15.636 9.727 20.573 +RTA C30 C30 C CH2 0 15.299 8.407 19.890 +RTA C31 C31 C CH2 0 16.455 7.888 19.004 +RTA H71 H71 H H 0 21.213 10.170 19.066 +RTA H72 H72 H H 0 20.468 10.304 20.450 +RTA H81 H81 H H 0 22.688 11.809 19.551 +RTA H82 H82 H H 0 22.560 11.043 20.922 +RTA H91 H91 H H 0 22.304 13.298 21.487 +RTA H101 H101 H H 0 20.305 14.207 21.308 +RTA H111 H111 H H 0 18.828 12.325 20.686 +RTA H112 H112 H H 0 21.206 9.679 16.758 +RTA H131 H131 H H 0 21.616 8.043 15.395 +RTA H132 H132 H H 0 20.211 8.123 14.665 +RTA H141 H141 H H 0 20.757 6.819 17.144 +RTA H142 H142 H H 0 20.174 6.142 15.821 +RTA H151 H151 H H 0 18.680 6.728 17.834 +RTA H152 H152 H H 0 18.089 6.590 16.372 +RTA H116 H116 H H 0 17.798 8.751 16.105 +RTA H171 H171 H H 0 15.916 13.749 17.981 +RTA H172 H172 H H 0 16.464 13.285 16.608 +RTA H181 H181 H H 0 16.184 15.648 16.830 +RTA H182 H182 H H 0 17.547 15.203 16.264 +RTA H191 H191 H H 0 17.056 16.215 18.848 +RTA H192 H192 H H 0 18.090 16.791 17.794 +RTA H201 H201 H H 0 19.184 15.649 19.611 +RTA H202 H202 H H 0 19.596 15.044 18.198 +RTA H221 H221 H H 0 17.625 13.906 19.897 +RTA H222 H222 H H 0 21.155 10.934 14.854 +RTA H231 H231 H H 0 20.764 13.520 15.159 +RTA H232 H232 H H 0 19.627 13.923 16.127 +RTA H241 H241 H H 0 19.006 14.085 13.854 +RTA H242 H242 H H 0 18.032 13.225 14.692 +RTA H251 H251 H H 0 19.963 12.238 12.877 +RTA H252 H252 H H 0 18.394 12.045 12.751 +RTA H261 H261 H H 0 18.362 10.520 14.520 +RTA H262 H262 H H 0 19.484 10.043 13.499 +RTA H227 H227 H H 0 16.206 9.178 17.444 +RTA H281 H281 H H 0 15.508 11.057 19.033 +RTA H282 H282 H H 0 16.539 11.486 20.104 +RTA H291 H291 H H 0 14.847 10.091 20.971 +RTA H292 H292 H H 0 16.275 9.575 21.266 +RTA H301 H301 H H 0 14.497 8.524 19.335 +RTA H302 H302 H H 0 15.092 7.732 20.573 +RTA H311 H311 H H 0 17.199 7.605 19.583 +RTA H312 H312 H H 0 16.143 7.098 18.508 loop_ _chem_comp_tree.comp_id @@ -99,177 +100,255 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RTA H312 n/a C31 START -RTA C31 H312 C30 . -RTA H311 C31 . . -RTA C27 C31 C16 . -RTA H227 C27 . . -RTA C16 C27 N3 . -RTA H116 C16 . . -RTA C15 C16 C14 . -RTA H151 C15 . . -RTA H152 C15 . . -RTA C14 C15 C13 . -RTA H141 C14 . . -RTA H142 C14 . . -RTA C13 C14 H131 . -RTA H132 C13 . . -RTA H131 C13 . . -RTA N3 C16 . . -RTA C30 C31 C29 . -RTA H301 C30 . . -RTA H302 C30 . . -RTA C29 C30 C28 . -RTA H291 C29 . . -RTA H292 C29 . . -RTA C28 C29 N6 . -RTA H281 C28 . . -RTA H282 C28 . . -RTA N6 C28 RU . -RTA RU N6 N4 . -RTA N5 RU C23 . -RTA C23 N5 C24 . -RTA H231 C23 . . -RTA H232 C23 . . -RTA C24 C23 C25 . -RTA H241 C24 . . -RTA H242 C24 . . -RTA C25 C24 C26 . -RTA H251 C25 . . -RTA H252 C25 . . -RTA C26 C25 C22 . -RTA H261 C26 . . -RTA H262 C26 . . -RTA C22 C26 C12 . -RTA H222 C22 . . -RTA C12 C22 H112 . -RTA H112 C12 . . -RTA N4 RU C21 . -RTA C21 N4 C11 . -RTA H221 C21 . . -RTA C20 C21 C19 . -RTA H201 C20 . . -RTA H202 C20 . . -RTA C19 C20 C18 . -RTA H191 C19 . . -RTA H192 C19 . . -RTA C18 C19 C17 . -RTA H181 C18 . . -RTA H182 C18 . . -RTA C17 C18 H171 . -RTA H172 C17 . . -RTA H171 C17 . . -RTA C11 C21 C10 . -RTA H111 C11 . . -RTA N2 C11 . . -RTA C10 C11 C9 . -RTA H101 C10 . . -RTA C9 C10 C8 . -RTA H91 C9 . . -RTA C8 C9 C7 . -RTA H81 C8 . . -RTA H82 C8 . . -RTA C7 C8 H71 . -RTA H72 C7 . . -RTA H71 C7 . END -RTA RU N2 . ADD -RTA RU N3 . ADD -RTA N2 C7 . ADD -RTA N3 C12 . ADD -RTA N4 C17 . ADD -RTA N5 C22 . ADD -RTA N6 C27 . ADD -RTA C12 C13 . ADD +RTA H312 n/a C31 START +RTA C31 H312 C30 . +RTA H311 C31 . . +RTA C27 C31 C16 . +RTA H227 C27 . . +RTA C16 C27 N3 . +RTA H116 C16 . . +RTA C15 C16 C14 . +RTA H151 C15 . . +RTA H152 C15 . . +RTA C14 C15 C13 . +RTA H141 C14 . . +RTA H142 C14 . . +RTA C13 C14 H131 . +RTA H132 C13 . . +RTA H131 C13 . . +RTA N3 C16 . . +RTA C30 C31 C29 . +RTA H301 C30 . . +RTA H302 C30 . . +RTA C29 C30 C28 . +RTA H291 C29 . . +RTA H292 C29 . . +RTA C28 C29 N6 . +RTA H281 C28 . . +RTA H282 C28 . . +RTA N6 C28 RU . +RTA RU N6 N4 . +RTA N5 RU C23 . +RTA C23 N5 C24 . +RTA H231 C23 . . +RTA H232 C23 . . +RTA C24 C23 C25 . +RTA H241 C24 . . +RTA H242 C24 . . +RTA C25 C24 C26 . +RTA H251 C25 . . +RTA H252 C25 . . +RTA C26 C25 C22 . +RTA H261 C26 . . +RTA H262 C26 . . +RTA C22 C26 C12 . +RTA H222 C22 . . +RTA C12 C22 H112 . +RTA H112 C12 . . +RTA N4 RU C21 . +RTA C21 N4 C11 . +RTA H221 C21 . . +RTA C20 C21 C19 . +RTA H201 C20 . . +RTA H202 C20 . . +RTA C19 C20 C18 . +RTA H191 C19 . . +RTA H192 C19 . . +RTA C18 C19 C17 . +RTA H181 C18 . . +RTA H182 C18 . . +RTA C17 C18 H171 . +RTA H172 C17 . . +RTA H171 C17 . . +RTA C11 C21 C10 . +RTA H111 C11 . . +RTA N2 C11 . . +RTA C10 C11 C9 . +RTA H101 C10 . . +RTA C9 C10 C8 . +RTA H91 C9 . . +RTA C8 C9 C7 . +RTA H81 C8 . . +RTA H82 C8 . . +RTA C7 C8 H71 . +RTA H72 C7 . . +RTA H71 C7 . END +RTA RU N2 . ADD +RTA RU N3 . ADD +RTA N2 C7 . ADD +RTA N3 C12 . ADD +RTA N4 C17 . ADD +RTA N5 C22 . ADD +RTA N6 C27 . ADD +RTA C12 C13 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RTA N2 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +RTA N3 N[6](C[6]C[6]2H)2{2|N<2>,3|C<4>,6|H<1>} +RTA N4 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} +RTA N5 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RTA N6 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RTA C7 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} +RTA C8 C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} +RTA C9 C[6](C[6]C[6]HH)(C[6]C[6]H)(H){1|C<4>,1|N<2>,3|H<1>} +RTA C10 C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(H){1|N<2>,2|C<4>,3|H<1>} +RTA C11 C[6](C[6]C[6]N[6]H)(C[6]C[6]H)(N[6]C[6])(H){3|C<4>,5|H<1>} +RTA C12 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){4|C<4>,5|H<1>} +RTA C13 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RTA C14 C[6](C[6]C[6]HH)2(H)2{1|N<2>,2|C<4>,2|H<1>} +RTA C15 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RTA C16 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){4|C<4>,5|H<1>} +RTA C17 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RTA C18 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RTA C19 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RTA C20 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,3|H<1>} +RTA C21 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,2|C<4>,5|H<1>} +RTA C22 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RTA C23 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RTA C24 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RTA C25 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RTA C26 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RTA C27 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RTA C28 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RTA C29 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RTA C30 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RTA C31 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RTA H71 H(C[6]C[6]N[6]H) +RTA H72 H(C[6]C[6]N[6]H) +RTA H81 H(C[6]C[6]2H) +RTA H82 H(C[6]C[6]2H) +RTA H91 H(C[6]C[6]2) +RTA H101 H(C[6]C[6]2) +RTA H111 H(C[6]C[6]2N[6]) +RTA H112 H(C[6]C[6]2N[6]) +RTA H131 H(C[6]C[6]2H) +RTA H132 H(C[6]C[6]2H) +RTA H141 H(C[6]C[6]2H) +RTA H142 H(C[6]C[6]2H) +RTA H151 H(C[6]C[6]2H) +RTA H152 H(C[6]C[6]2H) +RTA H116 H(C[6]C[6]2N[6]) +RTA H171 H(C[6]C[6]N[6]H) +RTA H172 H(C[6]C[6]N[6]H) +RTA H181 H(C[6]C[6]2H) +RTA H182 H(C[6]C[6]2H) +RTA H191 H(C[6]C[6]2H) +RTA H192 H(C[6]C[6]2H) +RTA H201 H(C[6]C[6]2H) +RTA H202 H(C[6]C[6]2H) +RTA H221 H(C[6]C[6]2N[6]) +RTA H222 H(C[6]C[6]2N[6]) +RTA H231 H(C[6]C[6]N[6]H) +RTA H232 H(C[6]C[6]N[6]H) +RTA H241 H(C[6]C[6]2H) +RTA H242 H(C[6]C[6]2H) +RTA H251 H(C[6]C[6]2H) +RTA H252 H(C[6]C[6]2H) +RTA H261 H(C[6]C[6]2H) +RTA H262 H(C[6]C[6]2H) +RTA H227 H(C[6]C[6]2N[6]) +RTA H281 H(C[6]C[6]N[6]H) +RTA H282 H(C[6]C[6]N[6]H) +RTA H291 H(C[6]C[6]2H) +RTA H292 H(C[6]C[6]2H) +RTA H301 H(C[6]C[6]2H) +RTA H302 H(C[6]C[6]2H) +RTA H311 H(C[6]C[6]2H) +RTA H312 H(C[6]C[6]2H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTA RU N2 single 1.987 0.020 1.987 0.020 -RTA RU N3 single 1.962 0.020 1.962 0.020 -RTA N4 RU single 2.019 0.020 2.019 0.020 -RTA N5 RU single 2.015 0.020 2.015 0.020 -RTA RU N6 single 2.009 0.020 2.009 0.020 -RTA N2 C7 single 1.455 0.020 1.455 0.020 -RTA N2 C11 single 1.455 0.020 1.455 0.020 -RTA N3 C12 single 1.455 0.020 1.455 0.020 -RTA N3 C16 single 1.455 0.020 1.455 0.020 -RTA N4 C17 single 1.455 0.020 1.455 0.020 -RTA C21 N4 single 1.455 0.020 1.455 0.020 -RTA N5 C22 single 1.455 0.020 1.455 0.020 -RTA C23 N5 single 1.455 0.020 1.455 0.020 -RTA N6 C27 single 1.455 0.020 1.455 0.020 -RTA N6 C28 single 1.455 0.020 1.455 0.020 -RTA C7 C8 single 1.524 0.020 1.524 0.020 -RTA H71 C7 single 1.089 0.010 0.989 0.005 -RTA H72 C7 single 1.089 0.010 0.989 0.005 -RTA C8 C9 single 1.510 0.020 1.510 0.020 -RTA H81 C8 single 1.089 0.010 0.989 0.005 -RTA H82 C8 single 1.089 0.010 0.989 0.005 -RTA C9 C10 double 1.330 0.020 1.330 0.020 -RTA H91 C9 single 1.082 0.013 0.975 0.010 -RTA C10 C11 single 1.510 0.020 1.510 0.020 -RTA H101 C10 single 1.082 0.013 0.975 0.010 -RTA C11 C21 single 1.524 0.020 1.524 0.020 -RTA H111 C11 single 1.089 0.010 0.989 0.005 -RTA C12 C13 single 1.524 0.020 1.524 0.020 -RTA C12 C22 single 1.524 0.020 1.524 0.020 -RTA H112 C12 single 1.089 0.010 0.989 0.005 -RTA C13 C14 single 1.524 0.020 1.524 0.020 -RTA H131 C13 single 1.089 0.010 0.989 0.005 -RTA H132 C13 single 1.089 0.010 0.989 0.005 -RTA C14 C15 single 1.524 0.020 1.524 0.020 -RTA H141 C14 single 1.089 0.010 0.989 0.005 -RTA H142 C14 single 1.089 0.010 0.989 0.005 -RTA C15 C16 single 1.524 0.020 1.524 0.020 -RTA H151 C15 single 1.089 0.010 0.989 0.005 -RTA H152 C15 single 1.089 0.010 0.989 0.005 -RTA C16 C27 single 1.524 0.020 1.524 0.020 -RTA H116 C16 single 1.089 0.010 0.989 0.005 -RTA C17 C18 single 1.524 0.020 1.524 0.020 -RTA H171 C17 single 1.089 0.010 0.989 0.005 -RTA H172 C17 single 1.089 0.010 0.989 0.005 -RTA C18 C19 single 1.524 0.020 1.524 0.020 -RTA H181 C18 single 1.089 0.010 0.989 0.005 -RTA H182 C18 single 1.089 0.010 0.989 0.005 -RTA C19 C20 single 1.524 0.020 1.524 0.020 -RTA H191 C19 single 1.089 0.010 0.989 0.005 -RTA H192 C19 single 1.089 0.010 0.989 0.005 -RTA C20 C21 single 1.524 0.020 1.524 0.020 -RTA H201 C20 single 1.089 0.010 0.989 0.005 -RTA H202 C20 single 1.089 0.010 0.989 0.005 -RTA H221 C21 single 1.089 0.010 0.989 0.005 -RTA C22 C26 single 1.524 0.020 1.524 0.020 -RTA H222 C22 single 1.089 0.010 0.989 0.005 -RTA C24 C23 single 1.524 0.020 1.524 0.020 -RTA H231 C23 single 1.089 0.010 0.989 0.005 -RTA H232 C23 single 1.089 0.010 0.989 0.005 -RTA C25 C24 single 1.524 0.020 1.524 0.020 -RTA H241 C24 single 1.089 0.010 0.989 0.005 -RTA H242 C24 single 1.089 0.010 0.989 0.005 -RTA C26 C25 single 1.524 0.020 1.524 0.020 -RTA H251 C25 single 1.089 0.010 0.989 0.005 -RTA H252 C25 single 1.089 0.010 0.989 0.005 -RTA H261 C26 single 1.089 0.010 0.989 0.005 -RTA H262 C26 single 1.089 0.010 0.989 0.005 -RTA C27 C31 single 1.524 0.020 1.524 0.020 -RTA H227 C27 single 1.089 0.010 0.989 0.005 -RTA C28 C29 single 1.524 0.020 1.524 0.020 -RTA H281 C28 single 1.089 0.010 0.989 0.005 -RTA H282 C28 single 1.089 0.010 0.989 0.005 -RTA C29 C30 single 1.524 0.020 1.524 0.020 -RTA H291 C29 single 1.089 0.010 0.989 0.005 -RTA H292 C29 single 1.089 0.010 0.989 0.005 -RTA C30 C31 single 1.524 0.020 1.524 0.020 -RTA H301 C30 single 1.089 0.010 0.989 0.005 -RTA H302 C30 single 1.089 0.010 0.989 0.005 -RTA H311 C31 single 1.089 0.010 0.989 0.005 -RTA C31 H312 single 1.089 0.010 0.989 0.005 +RTA RU N2 SING n 2.07 0.06 2.07 0.06 +RTA RU N3 SING n 2.07 0.06 2.07 0.06 +RTA RU N4 SING n 2.07 0.06 2.07 0.06 +RTA RU N5 SING n 2.07 0.06 2.07 0.06 +RTA RU N6 SING n 2.07 0.06 2.07 0.06 +RTA N2 C7 SINGLE n 1.447 0.0200 1.447 0.0200 +RTA N2 C11 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N3 C12 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N3 C16 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N4 C17 SINGLE n 1.463 0.0200 1.463 0.0200 +RTA N4 C21 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N5 C22 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N5 C23 SINGLE n 1.463 0.0200 1.463 0.0200 +RTA N6 C27 SINGLE n 1.467 0.0200 1.467 0.0200 +RTA N6 C28 SINGLE n 1.463 0.0200 1.463 0.0200 +RTA C7 C8 SINGLE n 1.507 0.0128 1.507 0.0128 +RTA C8 C9 SINGLE n 1.457 0.0200 1.457 0.0200 +RTA C9 C10 DOUBLE n 1.321 0.0100 1.321 0.0100 +RTA C10 C11 SINGLE n 1.495 0.0100 1.495 0.0100 +RTA C11 C21 SINGLE n 1.532 0.0131 1.532 0.0131 +RTA C12 C13 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C12 C22 SINGLE n 1.536 0.0170 1.536 0.0170 +RTA C13 C14 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C14 C15 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C15 C16 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C16 C27 SINGLE n 1.536 0.0170 1.536 0.0170 +RTA C17 C18 SINGLE n 1.501 0.0100 1.501 0.0100 +RTA C18 C19 SINGLE n 1.518 0.0119 1.518 0.0119 +RTA C19 C20 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C20 C21 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C22 C26 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C23 C24 SINGLE n 1.501 0.0100 1.501 0.0100 +RTA C24 C25 SINGLE n 1.518 0.0119 1.518 0.0119 +RTA C25 C26 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C27 C31 SINGLE n 1.513 0.0111 1.513 0.0111 +RTA C28 C29 SINGLE n 1.501 0.0100 1.501 0.0100 +RTA C29 C30 SINGLE n 1.518 0.0119 1.518 0.0119 +RTA C30 C31 SINGLE n 1.524 0.0198 1.524 0.0198 +RTA C7 H71 SINGLE n 1.092 0.0100 0.977 0.0200 +RTA C7 H72 SINGLE n 1.092 0.0100 0.977 0.0200 +RTA C8 H81 SINGLE n 1.092 0.0100 0.977 0.0200 +RTA C8 H82 SINGLE n 1.092 0.0100 0.977 0.0200 +RTA C9 H91 SINGLE n 1.085 0.0150 0.947 0.0200 +RTA C10 H101 SINGLE n 1.085 0.0150 0.948 0.0129 +RTA C11 H111 SINGLE n 1.092 0.0100 0.988 0.0200 +RTA C12 H112 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C13 H131 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C13 H132 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C14 H141 SINGLE n 1.092 0.0100 0.990 0.0100 +RTA C14 H142 SINGLE n 1.092 0.0100 0.990 0.0100 +RTA C15 H151 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C15 H152 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C16 H116 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C17 H171 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C17 H172 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C18 H181 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C18 H182 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C19 H191 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C19 H192 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C20 H201 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C20 H202 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C21 H221 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C22 H222 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C23 H231 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C23 H232 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C24 H241 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C24 H242 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C25 H251 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C25 H252 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C26 H261 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C26 H262 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C27 H227 SINGLE n 1.092 0.0100 0.987 0.0177 +RTA C28 H281 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C28 H282 SINGLE n 1.092 0.0100 0.957 0.0111 +RTA C29 H291 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C29 H292 SINGLE n 1.092 0.0100 0.955 0.0164 +RTA C30 H301 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C30 H302 SINGLE n 1.092 0.0100 0.982 0.0118 +RTA C31 H311 SINGLE n 1.092 0.0100 0.984 0.0100 +RTA C31 H312 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -278,175 +357,175 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTA H312 C31 H311 107.900 3.000 -RTA H312 C31 C27 109.470 3.000 -RTA H312 C31 C30 109.470 3.000 -RTA H311 C31 C27 109.470 3.000 -RTA H311 C31 C30 109.470 3.000 -RTA C27 C31 C30 111.000 3.000 -RTA C31 C27 H227 108.340 3.000 -RTA C31 C27 C16 111.000 3.000 -RTA C31 C27 N6 105.000 3.000 -RTA H227 C27 C16 108.340 3.000 -RTA H227 C27 N6 109.470 3.000 -RTA C16 C27 N6 105.000 3.000 -RTA C27 C16 H116 108.340 3.000 -RTA C27 C16 C15 111.000 3.000 -RTA C27 C16 N3 105.000 3.000 -RTA H116 C16 C15 108.340 3.000 -RTA H116 C16 N3 109.470 3.000 -RTA C15 C16 N3 105.000 3.000 -RTA C16 C15 H151 109.470 3.000 -RTA C16 C15 H152 109.470 3.000 -RTA C16 C15 C14 111.000 3.000 -RTA H151 C15 H152 107.900 3.000 -RTA H151 C15 C14 109.470 3.000 -RTA H152 C15 C14 109.470 3.000 -RTA C15 C14 H141 109.470 3.000 -RTA C15 C14 H142 109.470 3.000 -RTA C15 C14 C13 111.000 3.000 -RTA H141 C14 H142 107.900 3.000 -RTA H141 C14 C13 109.470 3.000 -RTA H142 C14 C13 109.470 3.000 -RTA C14 C13 H132 109.470 3.000 -RTA C14 C13 H131 109.470 3.000 -RTA C14 C13 C12 111.000 3.000 -RTA H132 C13 H131 107.900 3.000 -RTA H132 C13 C12 109.470 3.000 -RTA H131 C13 C12 109.470 3.000 -RTA C16 N3 RU 120.000 3.000 -RTA C16 N3 C12 120.000 3.000 -RTA RU N3 C12 120.000 3.000 -RTA C31 C30 H301 109.470 3.000 -RTA C31 C30 H302 109.470 3.000 -RTA C31 C30 C29 111.000 3.000 -RTA H301 C30 H302 107.900 3.000 -RTA H301 C30 C29 109.470 3.000 -RTA H302 C30 C29 109.470 3.000 -RTA C30 C29 H291 109.470 3.000 -RTA C30 C29 H292 109.470 3.000 -RTA C30 C29 C28 111.000 3.000 -RTA H291 C29 H292 107.900 3.000 -RTA H291 C29 C28 109.470 3.000 -RTA H292 C29 C28 109.470 3.000 -RTA C29 C28 H281 109.470 3.000 -RTA C29 C28 H282 109.470 3.000 -RTA C29 C28 N6 105.000 3.000 -RTA H281 C28 H282 107.900 3.000 -RTA H281 C28 N6 109.470 3.000 -RTA H282 C28 N6 109.470 3.000 -RTA C28 N6 RU 120.000 3.000 -RTA C28 N6 C27 112.000 3.000 -RTA RU N6 C27 120.000 3.000 -RTA N6 RU N5 160.180 3.000 -RTA N6 RU N4 98.397 3.000 -RTA N6 RU N2 90.767 3.000 -RTA N6 RU N3 80.687 3.000 -RTA N5 RU N4 100.604 3.000 -RTA N2 RU N3 95.250 3.000 -RTA N5 RU N2 85.648 3.000 -RTA N4 RU N2 84.084 3.000 -RTA N5 RU N3 80.243 3.000 -RTA N4 RU N3 178.869 3.000 -RTA RU N5 C23 120.000 3.000 -RTA RU N5 C22 120.000 3.000 -RTA C23 N5 C22 112.000 3.000 -RTA N5 C23 H231 109.470 3.000 -RTA N5 C23 H232 109.470 3.000 -RTA N5 C23 C24 105.000 3.000 -RTA H231 C23 H232 107.900 3.000 -RTA H231 C23 C24 109.470 3.000 -RTA H232 C23 C24 109.470 3.000 -RTA C23 C24 H241 109.470 3.000 -RTA C23 C24 H242 109.470 3.000 -RTA C23 C24 C25 111.000 3.000 -RTA H241 C24 H242 107.900 3.000 -RTA H241 C24 C25 109.470 3.000 -RTA H242 C24 C25 109.470 3.000 -RTA C24 C25 H251 109.470 3.000 -RTA C24 C25 H252 109.470 3.000 -RTA C24 C25 C26 111.000 3.000 -RTA H251 C25 H252 107.900 3.000 -RTA H251 C25 C26 109.470 3.000 -RTA H252 C25 C26 109.470 3.000 -RTA C25 C26 H261 109.470 3.000 -RTA C25 C26 H262 109.470 3.000 -RTA C25 C26 C22 111.000 3.000 -RTA H261 C26 H262 107.900 3.000 -RTA H261 C26 C22 109.470 3.000 -RTA H262 C26 C22 109.470 3.000 -RTA C26 C22 H222 108.340 3.000 -RTA C26 C22 C12 111.000 3.000 -RTA C26 C22 N5 105.000 3.000 -RTA H222 C22 C12 108.340 3.000 -RTA H222 C22 N5 109.470 3.000 -RTA C12 C22 N5 105.000 3.000 -RTA C22 C12 H112 108.340 3.000 -RTA C22 C12 N3 105.000 3.000 -RTA C22 C12 C13 111.000 3.000 -RTA N3 C12 C13 105.000 3.000 -RTA H112 C12 N3 109.470 3.000 -RTA H112 C12 C13 108.340 3.000 -RTA RU N4 C21 120.000 3.000 -RTA RU N4 C17 120.000 3.000 -RTA C21 N4 C17 112.000 3.000 -RTA N4 C21 H221 109.470 3.000 -RTA N4 C21 C20 105.000 3.000 -RTA N4 C21 C11 105.000 3.000 -RTA H221 C21 C20 108.340 3.000 -RTA H221 C21 C11 108.340 3.000 -RTA C20 C21 C11 111.000 3.000 -RTA C21 C20 H201 109.470 3.000 -RTA C21 C20 H202 109.470 3.000 -RTA C21 C20 C19 111.000 3.000 -RTA H201 C20 H202 107.900 3.000 -RTA H201 C20 C19 109.470 3.000 -RTA H202 C20 C19 109.470 3.000 -RTA C20 C19 H191 109.470 3.000 -RTA C20 C19 H192 109.470 3.000 -RTA C20 C19 C18 111.000 3.000 -RTA H191 C19 H192 107.900 3.000 -RTA H191 C19 C18 109.470 3.000 -RTA H192 C19 C18 109.470 3.000 -RTA C19 C18 H181 109.470 3.000 -RTA C19 C18 H182 109.470 3.000 -RTA C19 C18 C17 111.000 3.000 -RTA H181 C18 H182 107.900 3.000 -RTA H181 C18 C17 109.470 3.000 -RTA H182 C18 C17 109.470 3.000 -RTA C18 C17 H172 109.470 3.000 -RTA C18 C17 H171 109.470 3.000 -RTA C18 C17 N4 105.000 3.000 -RTA H172 C17 H171 107.900 3.000 -RTA H172 C17 N4 109.470 3.000 -RTA H171 C17 N4 109.470 3.000 -RTA C21 C11 H111 108.340 3.000 -RTA C21 C11 N2 105.000 3.000 -RTA C21 C11 C10 109.470 3.000 -RTA H111 C11 N2 109.470 3.000 -RTA H111 C11 C10 108.810 3.000 -RTA N2 C11 C10 111.600 3.000 -RTA C11 N2 RU 120.000 3.000 -RTA C11 N2 C7 112.000 3.000 -RTA RU N2 C7 120.000 3.000 -RTA C11 C10 H101 120.000 3.000 -RTA C11 C10 C9 120.000 3.000 -RTA H101 C10 C9 120.000 3.000 -RTA C10 C9 H91 120.000 3.000 -RTA C10 C9 C8 120.000 3.000 -RTA H91 C9 C8 120.000 3.000 -RTA C9 C8 H81 109.470 3.000 -RTA C9 C8 H82 109.470 3.000 -RTA C9 C8 C7 109.470 3.000 -RTA H81 C8 H82 107.900 3.000 -RTA H81 C8 C7 109.470 3.000 -RTA H82 C8 C7 109.470 3.000 -RTA C8 C7 H72 109.470 3.000 -RTA C8 C7 H71 109.470 3.000 -RTA C8 C7 N2 105.000 3.000 -RTA H72 C7 H71 107.900 3.000 -RTA H72 C7 N2 109.470 3.000 -RTA H71 C7 N2 109.470 3.000 +RTA RU N2 C7 109.47 5.0 +RTA RU N2 C11 109.47 5.0 +RTA RU N3 C12 109.47 5.0 +RTA RU N3 C16 109.47 5.0 +RTA RU N4 C17 109.47 5.0 +RTA RU N4 C21 109.47 5.0 +RTA RU N5 C22 109.47 5.0 +RTA RU N5 C23 109.47 5.0 +RTA RU N6 C27 109.47 5.0 +RTA RU N6 C28 109.47 5.0 +RTA C7 N2 C11 111.133 2.52 +RTA C12 N3 C16 111.133 2.52 +RTA C17 N4 C21 111.133 2.52 +RTA C22 N5 C23 111.133 2.52 +RTA C27 N6 C28 111.133 2.52 +RTA N2 C7 C8 109.396 1.50 +RTA N2 C7 H71 108.644 3.00 +RTA N2 C7 H72 108.644 3.00 +RTA C8 C7 H71 109.822 1.50 +RTA C8 C7 H72 109.822 1.50 +RTA H71 C7 H72 108.110 1.50 +RTA C7 C8 C9 110.905 3.00 +RTA C7 C8 H81 109.796 1.50 +RTA C7 C8 H82 109.796 1.50 +RTA C9 C8 H81 109.138 2.11 +RTA C9 C8 H82 109.138 2.11 +RTA H81 C8 H82 107.785 1.50 +RTA C8 C9 C10 122.775 3.00 +RTA C8 C9 H91 118.914 1.50 +RTA C10 C9 H91 118.311 3.00 +RTA C9 C10 C11 122.933 2.58 +RTA C9 C10 H101 118.761 3.00 +RTA C11 C10 H101 118.306 2.82 +RTA N2 C11 C10 113.561 3.00 +RTA N2 C11 C21 109.378 3.00 +RTA N2 C11 H111 108.335 2.43 +RTA C10 C11 C21 111.831 3.00 +RTA C10 C11 H111 108.545 2.95 +RTA C21 C11 H111 108.654 1.87 +RTA N3 C12 C13 111.943 3.00 +RTA N3 C12 C22 109.378 3.00 +RTA N3 C12 H112 108.335 2.43 +RTA C13 C12 C22 112.583 3.00 +RTA C13 C12 H112 108.939 1.69 +RTA C22 C12 H112 109.106 1.60 +RTA C12 C13 C14 111.291 3.00 +RTA C12 C13 H131 109.153 1.50 +RTA C12 C13 H132 109.153 1.50 +RTA C14 C13 H131 109.626 1.50 +RTA C14 C13 H132 109.626 1.50 +RTA H131 C13 H132 108.240 1.50 +RTA C13 C14 C15 111.225 1.74 +RTA C13 C14 H141 109.323 1.50 +RTA C13 C14 H142 109.323 1.50 +RTA C15 C14 H141 109.323 1.50 +RTA C15 C14 H142 109.323 1.50 +RTA H141 C14 H142 108.037 1.50 +RTA C14 C15 C16 111.291 3.00 +RTA C14 C15 H151 109.626 1.50 +RTA C14 C15 H152 109.626 1.50 +RTA C16 C15 H151 109.153 1.50 +RTA C16 C15 H152 109.153 1.50 +RTA H151 C15 H152 108.240 1.50 +RTA N3 C16 C15 111.943 3.00 +RTA N3 C16 C27 109.378 3.00 +RTA N3 C16 H116 108.335 2.43 +RTA C15 C16 C27 112.583 3.00 +RTA C15 C16 H116 108.939 1.69 +RTA C27 C16 H116 109.106 1.60 +RTA N4 C17 C18 111.177 1.81 +RTA N4 C17 H171 108.644 3.00 +RTA N4 C17 H172 108.644 3.00 +RTA C18 C17 H171 109.642 1.50 +RTA C18 C17 H172 109.642 1.50 +RTA H171 C17 H172 108.110 1.50 +RTA C17 C18 C19 110.773 2.04 +RTA C17 C18 H181 108.527 1.50 +RTA C17 C18 H182 108.527 1.50 +RTA C19 C18 H181 109.441 1.50 +RTA C19 C18 H182 109.441 1.50 +RTA H181 C18 H182 107.996 1.76 +RTA C18 C19 C20 111.225 1.74 +RTA C18 C19 H191 109.593 1.50 +RTA C18 C19 H192 109.593 1.50 +RTA C20 C19 H191 109.323 1.50 +RTA C20 C19 H192 109.323 1.50 +RTA H191 C19 H192 108.037 1.50 +RTA C19 C20 C21 111.291 3.00 +RTA C19 C20 H201 109.626 1.50 +RTA C19 C20 H202 109.626 1.50 +RTA C21 C20 H201 109.153 1.50 +RTA C21 C20 H202 109.153 1.50 +RTA H201 C20 H202 108.240 1.50 +RTA N4 C21 C11 109.378 3.00 +RTA N4 C21 C20 111.943 3.00 +RTA N4 C21 H221 108.335 2.43 +RTA C11 C21 C20 112.583 3.00 +RTA C11 C21 H221 109.196 1.50 +RTA C20 C21 H221 108.939 1.69 +RTA N5 C22 C12 109.378 3.00 +RTA N5 C22 C26 111.943 3.00 +RTA N5 C22 H222 108.335 2.43 +RTA C12 C22 C26 112.583 3.00 +RTA C12 C22 H222 109.106 1.60 +RTA C26 C22 H222 108.939 1.69 +RTA N5 C23 C24 111.177 1.81 +RTA N5 C23 H231 108.644 3.00 +RTA N5 C23 H232 108.644 3.00 +RTA C24 C23 H231 109.642 1.50 +RTA C24 C23 H232 109.642 1.50 +RTA H231 C23 H232 108.110 1.50 +RTA C23 C24 C25 110.773 2.04 +RTA C23 C24 H241 108.527 1.50 +RTA C23 C24 H242 108.527 1.50 +RTA C25 C24 H241 109.441 1.50 +RTA C25 C24 H242 109.441 1.50 +RTA H241 C24 H242 107.996 1.76 +RTA C24 C25 C26 111.225 1.74 +RTA C24 C25 H251 109.593 1.50 +RTA C24 C25 H252 109.593 1.50 +RTA C26 C25 H251 109.323 1.50 +RTA C26 C25 H252 109.323 1.50 +RTA H251 C25 H252 108.037 1.50 +RTA C22 C26 C25 111.291 3.00 +RTA C22 C26 H261 109.153 1.50 +RTA C22 C26 H262 109.153 1.50 +RTA C25 C26 H261 109.626 1.50 +RTA C25 C26 H262 109.626 1.50 +RTA H261 C26 H262 108.240 1.50 +RTA N6 C27 C16 109.378 3.00 +RTA N6 C27 C31 111.943 3.00 +RTA N6 C27 H227 108.335 2.43 +RTA C16 C27 C31 112.583 3.00 +RTA C16 C27 H227 109.106 1.60 +RTA C31 C27 H227 108.939 1.69 +RTA N6 C28 C29 111.177 1.81 +RTA N6 C28 H281 108.644 3.00 +RTA N6 C28 H282 108.644 3.00 +RTA C29 C28 H281 109.642 1.50 +RTA C29 C28 H282 109.642 1.50 +RTA H281 C28 H282 108.110 1.50 +RTA C28 C29 C30 110.773 2.04 +RTA C28 C29 H291 108.527 1.50 +RTA C28 C29 H292 108.527 1.50 +RTA C30 C29 H291 109.441 1.50 +RTA C30 C29 H292 109.441 1.50 +RTA H291 C29 H292 107.996 1.76 +RTA C29 C30 C31 111.225 1.74 +RTA C29 C30 H301 109.593 1.50 +RTA C29 C30 H302 109.593 1.50 +RTA C31 C30 H301 109.323 1.50 +RTA C31 C30 H302 109.323 1.50 +RTA H301 C30 H302 108.037 1.50 +RTA C27 C31 C30 111.291 3.00 +RTA C27 C31 H311 109.153 1.50 +RTA C27 C31 H312 109.153 1.50 +RTA C30 C31 H311 109.626 1.50 +RTA C30 C31 H312 109.626 1.50 +RTA H311 C31 H312 108.240 1.50 +RTA N5 RU N3 90.003 2.689 +RTA N5 RU N2 90.003 2.689 +RTA N5 RU N4 90.003 2.689 +RTA N5 RU N6 180.0 3.121 +RTA N3 RU N2 90.003 2.689 +RTA N3 RU N4 180.0 3.121 +RTA N3 RU N6 90.003 2.689 +RTA N2 RU N4 90.003 2.689 +RTA N2 RU N6 90.003 2.689 +RTA N4 RU N6 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -458,44 +537,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RTA var_1 H312 C31 C27 C16 -54.193 20.000 3 -RTA var_2 C31 C27 C16 N3 -179.974 20.000 3 -RTA var_3 C27 C16 C15 C14 179.780 20.000 3 -RTA var_4 C16 C15 C14 C13 -0.113 20.000 3 -RTA var_5 C15 C14 C13 C12 0.287 20.000 3 -RTA var_6 C27 C16 N3 RU -4.237 20.000 3 -RTA var_7 C16 N3 C12 C22 179.434 20.000 3 -RTA var_8 H312 C31 C30 C29 -126.014 20.000 3 -RTA var_9 C31 C30 C29 C28 0.830 20.000 3 -RTA var_10 C30 C29 C28 N6 -0.921 20.000 3 -RTA var_11 C29 C28 N6 RU 175.239 20.000 1 -RTA var_12 C28 N6 C27 C31 -0.819 20.000 3 -RTA var_13 C28 N6 RU N4 1.149 20.000 1 -RTA var_14 N6 RU N2 C11 -94.492 20.000 1 -RTA var_15 N6 RU N3 C16 5.187 20.000 1 -RTA var_16 N6 RU N5 C23 -163.363 20.000 1 -RTA var_17 RU N5 C22 C26 176.369 20.000 3 -RTA var_18 RU N5 C23 C24 -176.034 20.000 1 -RTA var_19 N5 C23 C24 C25 -0.178 20.000 3 -RTA var_20 C23 C24 C25 C26 0.177 20.000 3 -RTA var_21 C24 C25 C26 C22 -0.381 20.000 3 -RTA var_22 C25 C26 C22 C12 -179.876 20.000 3 -RTA var_23 C26 C22 C12 N3 -179.954 20.000 3 -RTA var_24 C22 C12 C13 C14 -179.716 20.000 3 -RTA var_25 N6 RU N4 C21 85.965 20.000 1 -RTA var_26 RU N4 C17 C18 175.096 20.000 1 -RTA var_27 RU N4 C21 C11 3.511 20.000 3 -RTA var_28 N4 C21 C20 C19 0.037 20.000 3 -RTA var_29 C21 C20 C19 C18 0.056 20.000 3 -RTA var_30 C20 C19 C18 C17 -0.280 20.000 3 -RTA var_31 C19 C18 C17 N4 0.440 20.000 3 -RTA var_32 N4 C21 C11 C10 179.409 20.000 3 -RTA var_33 C21 C11 N2 RU -2.929 20.000 3 -RTA var_34 C11 N2 C7 C8 -0.091 20.000 1 -RTA var_35 C21 C11 C10 C9 -179.687 20.000 1 -RTA var_36 C11 C10 C9 C8 0.037 20.000 1 -RTA var_37 C10 C9 C8 C7 -0.303 20.000 1 -RTA var_38 C9 C8 C7 N2 0.335 20.000 3 +RTA sp2_sp3_1 C11 N2 C7 C8 0.000 20.0 6 +RTA sp2_sp3_2 C7 N2 C11 C10 0.000 20.0 6 +RTA sp3_sp3_1 N3 C12 C13 C14 -60.000 10.0 3 +RTA sp3_sp3_2 N3 C12 C22 N5 180.000 10.0 3 +RTA sp3_sp3_3 C12 C13 C14 C15 60.000 10.0 3 +RTA sp3_sp3_4 C13 C14 C15 C16 -60.000 10.0 3 +RTA sp3_sp3_5 C14 C15 C16 N3 60.000 10.0 3 +RTA sp3_sp3_6 N3 C16 C27 N6 180.000 10.0 3 +RTA sp3_sp3_7 N4 C17 C18 C19 -60.000 10.0 3 +RTA sp3_sp3_8 C17 C18 C19 C20 60.000 10.0 3 +RTA sp3_sp3_9 C18 C19 C20 C21 -60.000 10.0 3 +RTA sp3_sp3_10 C19 C20 C21 N4 60.000 10.0 3 +RTA sp2_sp3_3 C16 N3 C12 C13 0.000 20.0 6 +RTA sp2_sp3_4 C12 N3 C16 C15 0.000 20.0 6 +RTA sp3_sp3_11 N5 C22 C26 C25 -60.000 10.0 3 +RTA sp3_sp3_12 N5 C23 C24 C25 60.000 10.0 3 +RTA sp3_sp3_13 C23 C24 C25 C26 -60.000 10.0 3 +RTA sp3_sp3_14 C24 C25 C26 C22 60.000 10.0 3 +RTA sp3_sp3_15 N6 C27 C31 C30 -60.000 10.0 3 +RTA sp3_sp3_16 N6 C28 C29 C30 60.000 10.0 3 +RTA sp3_sp3_17 C28 C29 C30 C31 -60.000 10.0 3 +RTA sp3_sp3_18 C29 C30 C31 C27 60.000 10.0 3 +RTA sp2_sp3_5 C21 N4 C17 C18 0.000 20.0 6 +RTA sp2_sp3_6 C17 N4 C21 C11 120.000 20.0 6 +RTA sp2_sp3_7 C23 N5 C22 C12 120.000 20.0 6 +RTA sp2_sp3_8 C22 N5 C23 C24 0.000 20.0 6 +RTA sp2_sp3_9 C28 N6 C27 C16 120.000 20.0 6 +RTA sp2_sp3_10 C27 N6 C28 C29 0.000 20.0 6 +RTA sp3_sp3_19 N2 C7 C8 C9 -60.000 10.0 3 +RTA sp2_sp3_11 C10 C9 C8 C7 0.000 20.0 6 +RTA sp2_sp2_1 C11 C10 C9 C8 0.000 5.0 1 +RTA sp2_sp3_12 C9 C10 C11 N2 0.000 20.0 6 +RTA sp3_sp3_20 N2 C11 C21 N4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -505,45 +579,70 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RTA chir_01 C11 N2 C10 C21 negativ -RTA chir_02 C12 N3 C13 C22 negativ -RTA chir_03 C16 N3 C15 C27 negativ -RTA chir_04 C21 N4 C11 C20 positiv -RTA chir_05 C22 N5 C12 C26 negativ -RTA chir_06 C27 N6 C16 C31 negativ +RTA chir_1 C11 N2 C21 C10 positive +RTA chir_2 C12 N3 C22 C13 positive +RTA chir_3 C16 N3 C27 C15 positive +RTA chir_4 C21 N4 C11 C20 negative +RTA chir_5 C22 N5 C12 C26 negative +RTA chir_6 C27 N6 C16 C31 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RTA plan-1 N2 0.020 -RTA plan-1 RU 0.020 -RTA plan-1 C7 0.020 -RTA plan-1 C11 0.020 -RTA plan-2 N3 0.020 -RTA plan-2 RU 0.020 -RTA plan-2 C12 0.020 -RTA plan-2 C16 0.020 -RTA plan-3 N4 0.020 -RTA plan-3 RU 0.020 -RTA plan-3 C17 0.020 -RTA plan-3 C21 0.020 -RTA plan-4 N5 0.020 -RTA plan-4 RU 0.020 -RTA plan-4 C22 0.020 -RTA plan-4 C23 0.020 -RTA plan-5 N6 0.020 -RTA plan-5 RU 0.020 -RTA plan-5 C27 0.020 -RTA plan-5 C28 0.020 -RTA plan-6 C9 0.020 -RTA plan-6 C8 0.020 -RTA plan-6 C10 0.020 -RTA plan-6 H91 0.020 -RTA plan-6 H101 0.020 -RTA plan-7 C10 0.020 -RTA plan-7 C9 0.020 -RTA plan-7 C11 0.020 -RTA plan-7 H101 0.020 -RTA plan-7 H91 0.020 +RTA plan-1 C10 0.020 +RTA plan-1 C8 0.020 +RTA plan-1 C9 0.020 +RTA plan-1 H91 0.020 +RTA plan-2 C10 0.020 +RTA plan-2 C11 0.020 +RTA plan-2 C9 0.020 +RTA plan-2 H101 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RTA ring-1 N2 NO +RTA ring-1 C7 NO +RTA ring-1 C8 NO +RTA ring-1 C9 NO +RTA ring-1 C10 NO +RTA ring-1 C11 NO +RTA ring-2 N3 NO +RTA ring-2 C12 NO +RTA ring-2 C13 NO +RTA ring-2 C14 NO +RTA ring-2 C15 NO +RTA ring-2 C16 NO +RTA ring-3 N4 NO +RTA ring-3 C17 NO +RTA ring-3 C18 NO +RTA ring-3 C19 NO +RTA ring-3 C20 NO +RTA ring-3 C21 NO +RTA ring-4 N5 NO +RTA ring-4 C22 NO +RTA ring-4 C23 NO +RTA ring-4 C24 NO +RTA ring-4 C25 NO +RTA ring-4 C26 NO +RTA ring-5 N6 NO +RTA ring-5 C27 NO +RTA ring-5 C28 NO +RTA ring-5 C29 NO +RTA ring-5 C30 NO +RTA ring-5 C31 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RTA acedrg 300 'dictionary generator' +RTA 'acedrg_database' 12 'data source' +RTA rdkit 2019.09.1 'Chemoinformatics tool' +RTA servalcat 0.4.88 'optimization tool' +RTA metalCoord 0.1.47 'metal coordination analysis' diff --git a/r/RU0.cif b/r/RU0.cif index 394b467c89..1f9885a5a0 100644 --- a/r/RU0.cif +++ b/r/RU0.cif @@ -7,95 +7,131 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RU0 RU0 'Tetrakis(acetato)chloridodiruthenium' NON-POLYMER 32 20 . +RU0 RU0 Tetrakis(acetato)chloridodiruthenium(II,III) NON-POLYMER 30 18 . data_comp_RU0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU0 CL2 Cl CL 0.000 -2.704 -2.091 1.850 -RU0 RU1 Ru RU 0.000 -1.339 -0.414 0.595 -RU0 O1 O O2 -0.500 -2.433 0.898 1.161 -RU0 O22 O O2 -0.500 -0.303 -0.174 2.047 -RU0 C2 C C 0.000 0.884 0.660 1.950 -RU0 C20 C CH3 0.000 1.915 0.636 3.039 -RU0 H9 H H 0.000 1.922 1.570 3.538 -RU0 H20A H H 0.000 2.869 0.453 2.617 -RU0 H20 H H 0.000 1.682 -0.131 3.730 -RU0 O33 O O2 -0.500 -2.375 -0.658 -0.857 -RU0 C3 C C 0.000 -1.953 -0.084 -2.123 -RU0 C30 C CH3 0.000 -2.473 -0.631 -3.420 -RU0 H12 H H 0.000 -1.927 -1.499 -3.681 -RU0 H30A H H 0.000 -2.362 0.098 -4.180 -RU0 H30 H H 0.000 -3.498 -0.877 -3.313 -RU0 O7 O O2 -0.500 -0.246 -1.729 0.032 -RU0 C7 C C 0.000 0.917 -1.408 -0.779 -RU0 C8 C CH3 0.000 1.897 -2.481 -1.149 -RU0 H6 H H 0.000 1.688 -2.828 -2.127 -RU0 H5 H H 0.000 1.817 -3.284 -0.463 -RU0 H4 H H 0.000 2.880 -2.087 -1.117 -RU0 O8 O O2 -0.500 1.125 -0.041 -1.230 -RU0 RU2 Ru RU 0.000 0.027 1.268 -0.663 -RU0 O2 O O2 -0.500 1.065 1.512 0.787 -RU0 O3 O O2 -0.500 -1.011 1.022 -2.113 -RU0 CL1 Cl CL 0.000 1.387 2.948 -1.918 -RU0 O11 O O2 -0.500 -1.069 2.579 -0.096 -RU0 C1 C C 0.000 -2.047 2.280 0.937 -RU0 C6 C CH3 0.000 -2.643 3.381 1.761 -RU0 H3 H H 0.000 -3.095 2.970 2.627 -RU0 H2 H H 0.000 -1.882 4.058 2.050 -RU0 H1 H H 0.000 -3.374 3.894 1.192 +RU0 RU1 RU1 RU RU 3.00 -34.046 -3.529 -23.097 +RU0 RU2 RU2 RU RU 3.00 -33.925 -2.566 -21.699 +RU0 C1 C1 C C 0 -34.765 -5.133 -20.897 +RU0 O1 O1 O OC -1 -34.405 -5.373 -22.071 +RU0 C2 C2 C C 0 -31.328 -3.418 -22.371 +RU0 O2 O2 O OC -1 -31.837 -2.888 -21.359 +RU0 C3 C3 C C 0 -36.631 -2.598 -22.478 +RU0 O3 O3 O O 0 -35.995 -2.039 -21.556 +RU0 O11 O11 O O 0 -34.498 -4.071 -20.289 +RU0 C20 C20 C CH3 0 -29.846 -3.273 -22.585 +RU0 O22 O22 O O 0 -31.978 -4.066 -23.221 +RU0 C30 C30 C CH3 0 -38.126 -2.705 -22.351 +RU0 O33 O33 O OC -1 -36.098 -3.076 -23.504 +RU0 C6 C6 C CH3 0 -35.563 -6.186 -20.180 +RU0 O7 O7 O O 0 -33.232 -2.059 -24.421 +RU0 O8 O8 O OC -1 -33.830 -0.717 -22.772 +RU0 C7 C7 C C 0 -33.368 -0.921 -23.916 +RU0 C8 C8 C CH3 0 -32.954 0.274 -24.728 +RU0 CL1 CL1 CL CL -1 -33.093 -1.204 -19.840 +RU0 CL2 CL2 CL CL -1 -34.226 -4.910 -25.113 +RU0 H20 H20 H H 0 -29.461 -2.753 -21.863 +RU0 H20A H20A H H 0 -29.681 -2.823 -23.427 +RU0 H9 H9 H H 0 -29.433 -4.149 -22.604 +RU0 H30 H30 H H 0 -38.413 -2.302 -21.518 +RU0 H30A H30A H H 0 -38.387 -3.638 -22.362 +RU0 H12 H12 H H 0 -38.549 -2.246 -23.092 +RU0 H1 H1 H H 0 -35.778 -5.881 -19.285 +RU0 H2 H2 H H 0 -35.047 -7.004 -20.124 +RU0 H3 H3 H H 0 -36.384 -6.358 -20.665 +RU0 H4 H4 H H 0 -32.618 -0.015 -25.590 +RU0 H5 H5 H H 0 -32.259 0.761 -24.260 +RU0 H6 H6 H H 0 -33.717 0.857 -24.862 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RU0 C1 C(CH3)(O)2 +RU0 O1 O(CCO) +RU0 C2 C(CH3)(O)2 +RU0 O2 O(CCO) +RU0 C3 C(CH3)(O)2 +RU0 O3 O(CCO) +RU0 O11 O(CCO) +RU0 C20 C(COO)(H)3 +RU0 O22 O(CCO) +RU0 C30 C(COO)(H)3 +RU0 O33 O(CCO) +RU0 C6 C(COO)(H)3 +RU0 O7 O(CCO) +RU0 O8 O(CCO) +RU0 C7 C(CH3)(O)2 +RU0 C8 C(COO)(H)3 +RU0 CL1 Cl +RU0 CL2 Cl +RU0 H20 H(CCHH) +RU0 H20A H(CCHH) +RU0 H9 H(CCHH) +RU0 H30 H(CCHH) +RU0 H30A H(CCHH) +RU0 H12 H(CCHH) +RU0 H1 H(CCHH) +RU0 H2 H(CCHH) +RU0 H3 H(CCHH) +RU0 H4 H(CCHH) +RU0 H5 H(CCHH) +RU0 H6 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU0 CL2 RU1 metal 2.500 0.020 2.500 0.020 -RU0 RU1 O1 metal 1.800 0.020 1.800 0.020 -RU0 RU1 O22 metal 1.800 0.020 1.800 0.020 -RU0 RU1 O33 metal 1.800 0.020 1.800 0.020 -RU0 RU1 O7 metal 1.800 0.020 1.800 0.020 -RU0 RU1 RU2 metal 2.280 0.020 2.280 0.020 -RU0 O1 C1 deloc 1.454 0.020 1.454 0.020 -RU0 O22 C2 deloc 1.454 0.020 1.454 0.020 -RU0 C2 C20 single 1.500 0.020 1.500 0.020 -RU0 C2 O2 deloc 1.454 0.020 1.454 0.020 -RU0 C20 H9 single 1.089 0.010 0.989 0.005 -RU0 C20 H20A single 1.089 0.010 0.989 0.005 -RU0 C20 H20 single 1.089 0.010 0.989 0.005 -RU0 O33 C3 deloc 1.454 0.020 1.454 0.020 -RU0 C3 C30 single 1.500 0.020 1.500 0.020 -RU0 C3 O3 deloc 1.454 0.020 1.454 0.020 -RU0 C30 H12 single 1.089 0.010 0.989 0.005 -RU0 C30 H30A single 1.089 0.010 0.989 0.005 -RU0 C30 H30 single 1.089 0.010 0.989 0.005 -RU0 O7 C7 deloc 1.454 0.020 1.454 0.020 -RU0 C7 C8 single 1.500 0.020 1.500 0.020 -RU0 C7 O8 deloc 1.454 0.020 1.454 0.020 -RU0 C8 H6 single 1.089 0.010 0.989 0.005 -RU0 C8 H5 single 1.089 0.010 0.989 0.005 -RU0 C8 H4 single 1.089 0.010 0.989 0.005 -RU0 O8 RU2 metal 1.800 0.020 1.800 0.020 -RU0 RU2 O2 metal 1.800 0.020 1.800 0.020 -RU0 RU2 O3 metal 1.800 0.020 1.800 0.020 -RU0 RU2 CL1 metal 2.500 0.020 2.500 0.020 -RU0 RU2 O11 metal 1.800 0.020 1.800 0.020 -RU0 O11 C1 deloc 1.454 0.020 1.454 0.020 -RU0 C1 C6 single 1.500 0.020 1.500 0.020 -RU0 C6 H3 single 1.089 0.010 0.989 0.005 -RU0 C6 H2 single 1.089 0.010 0.989 0.005 -RU0 C6 H1 single 1.089 0.010 0.989 0.005 +RU0 RU1 O1 SING n 2.140 0.04 2.140 0.04 +RU0 RU1 O33 SING n 2.140 0.04 2.140 0.04 +RU0 RU1 O22 SING n 2.140 0.04 2.140 0.04 +RU0 RU1 O7 SING n 2.140 0.04 2.140 0.04 +RU0 RU1 CL2 SING n 2.450 0.04 2.450 0.04 +RU0 O2 RU2 SING n 2.140 0.04 2.140 0.04 +RU0 RU2 O3 SING n 2.140 0.04 2.140 0.04 +RU0 RU2 O11 SING n 2.140 0.04 2.140 0.04 +RU0 RU2 O8 SING n 2.140 0.04 2.140 0.04 +RU0 RU2 CL1 SING n 2.450 0.04 2.450 0.04 +RU0 C1 O11 DOUBLE n 1.251 0.0200 1.251 0.0200 +RU0 C1 C6 SINGLE n 1.502 0.0200 1.502 0.0200 +RU0 C1 O1 SINGLE n 1.251 0.0200 1.251 0.0200 +RU0 C2 O2 SINGLE n 1.251 0.0200 1.251 0.0200 +RU0 C3 O3 DOUBLE n 1.251 0.0200 1.251 0.0200 +RU0 C2 C20 SINGLE n 1.502 0.0200 1.502 0.0200 +RU0 C2 O22 DOUBLE n 1.251 0.0200 1.251 0.0200 +RU0 C3 C30 SINGLE n 1.502 0.0200 1.502 0.0200 +RU0 C3 O33 SINGLE n 1.251 0.0200 1.251 0.0200 +RU0 O7 C7 DOUBLE n 1.251 0.0200 1.251 0.0200 +RU0 O8 C7 SINGLE n 1.251 0.0200 1.251 0.0200 +RU0 C7 C8 SINGLE n 1.502 0.0200 1.502 0.0200 +RU0 C20 H20 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C20 H20A SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C20 H9 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C30 H30 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C30 H30A SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C30 H12 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C6 H1 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C6 H2 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C6 H3 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C8 H4 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C8 H5 SINGLE n 1.092 0.0100 0.969 0.0158 +RU0 C8 H6 SINGLE n 1.092 0.0100 0.969 0.0158 loop_ _chem_comp_angle.comp_id @@ -104,80 +140,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU0 CL2 RU1 O1 90.000 3.000 -RU0 CL2 RU1 O22 90.000 3.000 -RU0 CL2 RU1 O33 90.000 3.000 -RU0 CL2 RU1 O7 90.000 3.000 -RU0 CL2 RU1 RU2 180.000 3.000 -RU0 RU1 O1 C1 120.000 3.000 -RU0 RU1 O22 C2 120.000 3.000 -RU0 RU1 O33 C3 120.000 3.000 -RU0 RU1 O7 C7 120.000 3.000 -RU0 RU1 RU2 O8 90.000 3.000 -RU0 RU1 RU2 O2 90.000 3.000 -RU0 RU1 RU2 O3 90.000 3.000 -RU0 RU1 RU2 CL1 180.000 3.000 -RU0 RU1 RU2 O11 90.000 3.000 -RU0 O1 RU1 O22 90.000 3.000 -RU0 O1 RU1 O33 90.000 3.000 -RU0 O1 RU1 O7 180.000 3.000 -RU0 O1 RU1 RU2 90.000 3.000 -RU0 O1 C1 O11 120.000 3.000 -RU0 O1 C1 C6 120.000 3.000 -RU0 O22 RU1 O33 180.000 3.000 -RU0 O22 RU1 O7 90.000 3.000 -RU0 O22 RU1 RU2 90.000 3.000 -RU0 O22 C2 C20 120.000 3.000 -RU0 O22 C2 O2 120.000 3.000 -RU0 C2 C20 H9 109.470 3.000 -RU0 C2 C20 H20A 109.470 3.000 -RU0 C2 C20 H20 109.470 3.000 -RU0 C2 O2 RU2 120.000 3.000 -RU0 C20 C2 O2 120.000 3.000 -RU0 H9 C20 H20A 109.470 3.000 -RU0 H9 C20 H20 109.470 3.000 -RU0 H20A C20 H20 109.470 3.000 -RU0 O33 RU1 O7 90.000 3.000 -RU0 O33 RU1 RU2 90.000 3.000 -RU0 O33 C3 C30 120.000 3.000 -RU0 O33 C3 O3 120.000 3.000 -RU0 C3 C30 H12 109.470 3.000 -RU0 C3 C30 H30A 109.470 3.000 -RU0 C3 C30 H30 109.470 3.000 -RU0 C3 O3 RU2 120.000 3.000 -RU0 C30 C3 O3 120.000 3.000 -RU0 H12 C30 H30A 109.470 3.000 -RU0 H12 C30 H30 109.470 3.000 -RU0 H30A C30 H30 109.470 3.000 -RU0 O7 RU1 RU2 90.000 3.000 -RU0 O7 C7 C8 120.000 3.000 -RU0 O7 C7 O8 120.000 3.000 -RU0 C7 C8 H6 109.470 3.000 -RU0 C7 C8 H5 109.470 3.000 -RU0 C7 C8 H4 109.470 3.000 -RU0 C7 O8 RU2 120.000 3.000 -RU0 C8 C7 O8 120.000 3.000 -RU0 H6 C8 H5 109.470 3.000 -RU0 H6 C8 H4 109.470 3.000 -RU0 H5 C8 H4 109.470 3.000 -RU0 O8 RU2 O2 90.000 3.000 -RU0 O8 RU2 O3 90.000 3.000 -RU0 O8 RU2 CL1 90.000 3.000 -RU0 O8 RU2 O11 180.000 3.000 -RU0 RU2 O11 C1 120.000 3.000 -RU0 O2 RU2 O3 180.000 3.000 -RU0 O2 RU2 CL1 90.000 3.000 -RU0 O2 RU2 O11 90.000 3.000 -RU0 O3 RU2 CL1 90.000 3.000 -RU0 O3 RU2 O11 90.000 3.000 -RU0 CL1 RU2 O11 90.000 3.000 -RU0 O11 C1 C6 120.000 3.000 -RU0 C1 C6 H3 109.470 3.000 -RU0 C1 C6 H2 109.470 3.000 -RU0 C1 C6 H1 109.470 3.000 -RU0 H3 C6 H2 109.470 3.000 -RU0 H3 C6 H1 109.470 3.000 -RU0 H2 C6 H1 109.470 3.000 +RU0 RU1 O1 C1 109.47 5.0 +RU0 RU1 O33 C3 109.47 5.0 +RU0 RU1 O22 C2 109.47 5.0 +RU0 RU1 O7 C7 109.47 5.0 +RU0 RU2 O2 C2 109.47 5.0 +RU0 RU2 O3 C3 109.47 5.0 +RU0 RU2 O11 C1 109.47 5.0 +RU0 RU2 O8 C7 109.47 5.0 +RU0 O11 C1 C6 117.966 3.00 +RU0 O11 C1 O1 124.069 3.00 +RU0 C6 C1 O1 117.966 3.00 +RU0 O2 C2 C20 117.966 3.00 +RU0 O2 C2 O22 124.069 3.00 +RU0 C20 C2 O22 117.966 3.00 +RU0 O3 C3 C30 117.966 3.00 +RU0 O3 C3 O33 124.069 3.00 +RU0 C30 C3 O33 117.966 3.00 +RU0 C2 C20 H20 109.683 1.50 +RU0 C2 C20 H20A 109.683 1.50 +RU0 C2 C20 H9 109.683 1.50 +RU0 H20 C20 H20A 109.386 2.29 +RU0 H20 C20 H9 109.386 2.29 +RU0 H20A C20 H9 109.386 2.29 +RU0 C3 C30 H30 109.683 1.50 +RU0 C3 C30 H30A 109.683 1.50 +RU0 C3 C30 H12 109.683 1.50 +RU0 H30 C30 H30A 109.386 2.29 +RU0 H30 C30 H12 109.386 2.29 +RU0 H30A C30 H12 109.386 2.29 +RU0 C1 C6 H1 109.683 1.50 +RU0 C1 C6 H2 109.683 1.50 +RU0 C1 C6 H3 109.683 1.50 +RU0 H1 C6 H2 109.386 2.29 +RU0 H1 C6 H3 109.386 2.29 +RU0 H2 C6 H3 109.386 2.29 +RU0 O7 C7 O8 124.069 3.00 +RU0 O7 C7 C8 117.966 3.00 +RU0 O8 C7 C8 117.966 3.00 +RU0 C7 C8 H4 109.683 1.50 +RU0 C7 C8 H5 109.683 1.50 +RU0 C7 C8 H6 109.683 1.50 +RU0 H4 C8 H5 109.386 2.29 +RU0 H4 C8 H6 109.386 2.29 +RU0 H5 C8 H6 109.386 2.29 loop_ _chem_comp_tor.comp_id @@ -189,62 +195,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RU0 var_13 RU1 O1 C1 O11 180.000 20.000 3 -RU0 var_20 RU1 O22 C2 O2 180.000 20.000 3 -RU0 var_17 RU1 O33 C3 O3 180.000 20.000 3 -RU0 var_9 RU1 O7 C7 O8 180.000 20.000 3 -RU0 var_6 RU1 RU2 O8 C7 0.000 20.000 3 -RU0 var_18 RU1 RU2 O2 C2 0.000 20.000 3 -RU0 var_14 RU1 RU2 O3 C3 0.000 20.000 3 -RU0 var_10 RU1 RU2 O11 C1 0.000 20.000 3 -RU0 var_1 O1 RU1 RU2 O11 0.000 20.000 3 -RU0 var_11 O1 C1 O11 RU2 180.000 20.000 3 -RU0 var_3 C2 O22 RU1 RU2 0.000 20.000 3 -RU0 var_19 C20 C2 O2 RU2 180.000 20.000 3 -RU0 var_21 H20 C20 C2 O2 180.000 20.000 3 -RU0 var_15 O33 C3 O3 RU2 180.000 20.000 3 -RU0 var_4 C3 O33 RU1 RU2 0.000 20.000 3 -RU0 var_16 H30 C30 C3 O3 180.000 20.000 3 -RU0 var_7 O7 C7 O8 RU2 180.000 20.000 3 -RU0 var_5 C7 O7 RU1 RU2 0.000 20.000 3 -RU0 var_8 H6 C8 C7 O8 180.000 20.000 3 -RU0 var_2 RU2 RU1 O1 C1 0.000 20.000 3 -RU0 var_12 O11 C1 C6 H1 180.000 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RU0 chir_01 RU1 CL2 RU2 O1 cross4 O22 O7 O33 . . -RU0 chir_02 RU2 RU1 CL1 O8 cross4 O3 O11 O2 . . +RU0 sp2_sp3_1 O11 C1 C6 H1 0.000 20.0 6 +RU0 sp2_sp3_2 O7 C7 C8 H4 0.000 20.0 6 +RU0 sp2_sp3_3 O2 C2 C20 H20 0.000 20.0 6 +RU0 sp2_sp3_4 O3 C3 C30 H30 0.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RU0 plan-4 O1 0.020 -RU0 plan-4 O11 0.020 -RU0 plan-4 C1 0.020 -RU0 plan-4 C6 0.020 -RU0 plan-1 O22 0.020 -RU0 plan-1 C2 0.020 -RU0 plan-1 C20 0.020 -RU0 plan-1 O2 0.020 -RU0 plan-2 O33 0.020 -RU0 plan-2 C3 0.020 -RU0 plan-2 C30 0.020 -RU0 plan-2 O3 0.020 -RU0 plan-3 O7 0.020 -RU0 plan-3 C7 0.020 -RU0 plan-3 C8 0.020 -RU0 plan-3 O8 0.020 +RU0 plan-1 C1 0.020 +RU0 plan-1 C6 0.020 +RU0 plan-1 O1 0.020 +RU0 plan-1 O11 0.020 +RU0 plan-2 C2 0.020 +RU0 plan-2 C20 0.020 +RU0 plan-2 O2 0.020 +RU0 plan-2 O22 0.020 +RU0 plan-3 C3 0.020 +RU0 plan-3 C30 0.020 +RU0 plan-3 O3 0.020 +RU0 plan-3 O33 0.020 +RU0 plan-4 C7 0.020 +RU0 plan-4 C8 0.020 +RU0 plan-4 O7 0.020 +RU0 plan-4 O8 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RU0 acedrg 300 "dictionary generator" +RU0 acedrg_database 12 "data source" +RU0 rdkit 2019.09.1 "Chemoinformatics tool" +RU0 servalcat 0.4.88 'optimization tool' diff --git a/r/RUA.cif b/r/RUA.cif index 8a56616de0..63c34355ad 100644 --- a/r/RUA.cif +++ b/r/RUA.cif @@ -7,113 +7,114 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUA RUA '(4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-B' NON-POLYMER 95 39 . +RUA RUA "(4'-METHYL-2,2'BIPYRIDINE)BIS(2,2'-BIPYRIDINE)" NON-POLYMER 94 38 . data_comp_RUA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUA C39 C CH3 0.000 0.000 0.000 0.000 -RUA H391 H H 0.000 0.785 0.710 0.039 -RUA H392 H H 0.000 0.404 -0.963 -0.179 -RUA H393 H H 0.000 -0.666 0.254 -0.784 -RUA C22 C CH1 0.000 -0.753 -0.002 1.329 -RUA H222 H H 0.000 -0.043 -0.269 2.124 -RUA C23 C CH2 0.000 -1.300 1.386 1.629 -RUA H23 H H 0.000 -0.519 2.106 1.372 -RUA H231 H H 0.000 -1.497 1.433 2.702 -RUA C24 C CH2 0.000 -2.582 1.723 0.856 -RUA H241 H H 0.000 -2.353 1.793 -0.209 -RUA H24 H H 0.000 -2.974 2.679 1.207 -RUA C21 C CH2 0.000 -1.873 -1.053 1.316 -RUA H21 H H 0.000 -2.244 -1.222 2.329 -RUA H211 H H 0.000 -1.503 -1.994 0.904 -RUA C20 C CH1 0.000 -2.995 -0.525 0.446 -RUA H220 H H 0.000 -2.545 -0.210 -0.505 -RUA C19 C CH1 0.000 -4.095 -1.518 0.111 -RUA H119 H H 0.000 -4.636 -1.824 1.017 -RUA C18 C CH2 0.000 -3.519 -2.734 -0.615 -RUA H181 H H 0.000 -3.055 -3.398 0.118 -RUA H18 H H 0.000 -2.764 -2.397 -1.328 -RUA N25 N NT 0.000 -3.574 0.682 1.073 -RUA RU RU RU 0.000 -5.369 1.099 0.031 -RUA N14 N NT 0.000 -4.990 -0.792 -0.816 -RUA C15 C CH2 0.000 -6.162 -1.570 -1.071 -RUA H15 H H 0.000 -6.761 -1.068 -1.834 -RUA H151 H H 0.000 -6.742 -1.649 -0.149 -RUA C16 C C1 0.000 -5.785 -2.957 -1.553 -RUA H16 H H 0.000 -6.518 -3.537 -2.088 -RUA C17 C C 0.000 -4.607 -3.472 -1.344 -RUA C38 C CH3 0.000 -4.333 -4.870 -1.854 -RUA H383 H H 0.000 -4.911 -5.051 -2.725 -RUA H382 H H 0.000 -3.304 -4.967 -2.090 -RUA H381 H H 0.000 -4.590 -5.578 -1.109 -RUA N37 N NT 0.000 -4.354 2.007 -1.580 -RUA C36 C CH2 0.000 -4.689 1.441 -2.856 -RUA H36 H H 0.000 -5.731 1.654 -3.101 -RUA H361 H H 0.000 -4.533 0.361 -2.843 -RUA C35 C CH2 0.000 -3.768 2.082 -3.916 -RUA H35 H H 0.000 -4.004 1.671 -4.900 -RUA H351 H H 0.000 -2.726 1.866 -3.673 -RUA C34 C CH2 0.000 -3.988 3.599 -3.930 -RUA H34 H H 0.000 -5.015 3.812 -4.233 -RUA H341 H H 0.000 -3.297 4.057 -4.641 -RUA C33 C CH2 0.000 -3.736 4.173 -2.526 -RUA H33A H H 0.000 -3.960 5.242 -2.511 -RUA H33 H H 0.000 -2.696 4.016 -2.236 -RUA C32 C CH1 0.000 -4.651 3.448 -1.551 -RUA H332 H H 0.000 -5.695 3.603 -1.858 -RUA C31 C CH1 0.000 -4.493 3.882 -0.105 -RUA H331 H H 0.000 -3.485 3.612 0.239 -RUA C30 C CH2 0.000 -4.724 5.367 0.158 -RUA H30 H H 0.000 -5.760 5.644 -0.048 -RUA H301 H H 0.000 -4.056 5.980 -0.450 -RUA C29 C CH2 0.000 -4.417 5.594 1.650 -RUA H29 H H 0.000 -4.591 6.643 1.902 -RUA H291 H H 0.000 -3.374 5.341 1.850 -RUA C28 C CH2 0.000 -5.331 4.707 2.499 -RUA H28 H H 0.000 -6.366 5.025 2.358 -RUA H281 H H 0.000 -5.057 4.818 3.550 -RUA C27 C CH2 0.000 -5.184 3.232 2.082 -RUA H271 H H 0.000 -5.879 2.615 2.655 -RUA H27 H H 0.000 -4.162 2.895 2.267 -RUA N26 N NT 0.000 -5.483 3.117 0.672 -RUA N13 N NT 0.000 -6.521 0.537 1.707 -RUA C12 C CH2 0.000 -5.800 -0.329 2.619 -RUA H12 H H 0.000 -4.843 0.114 2.904 -RUA H121 H H 0.000 -5.626 -1.310 2.171 -RUA C11 C CH2 0.000 -6.690 -0.485 3.871 -RUA H11 H H 0.000 -6.844 0.499 4.321 -RUA H111 H H 0.000 -6.184 -1.135 4.587 -RUA C10 C CH2 0.000 -8.045 -1.094 3.494 -RUA H10 H H 0.000 -8.695 -1.096 4.371 -RUA H101 H H 0.000 -7.894 -2.120 3.151 -RUA C9 C CH2 0.000 -8.699 -0.265 2.368 -RUA H91 H H 0.000 -8.900 0.759 2.689 -RUA H9 H H 0.000 -9.627 -0.724 2.019 -RUA C8 C CH1 0.000 -7.676 -0.253 1.233 -RUA H88 H H 0.000 -7.320 -1.288 1.128 -RUA C7 C CH1 0.000 -8.127 0.170 -0.120 -RUA H77 H H 0.000 -7.907 -0.671 -0.791 -RUA N2 N NT 0.000 -7.363 1.315 -0.638 -RUA C6 C CH2 0.000 -9.612 0.486 -0.310 -RUA H6 H H 0.000 -9.868 1.495 0.020 -RUA H61 H H 0.000 -10.258 -0.236 0.195 -RUA C5 C CH2 0.000 -9.809 0.376 -1.839 -RUA H5 H H 0.000 -10.856 0.567 -2.087 -RUA H51 H H 0.000 -9.536 -0.628 -2.172 -RUA C4 C CH2 0.000 -8.923 1.404 -2.536 -RUA H4 H H 0.000 -9.336 2.392 -2.323 -RUA H41 H H 0.000 -8.978 1.212 -3.610 -RUA C3 C CH2 0.000 -7.458 1.351 -2.080 -RUA H31 H H 0.000 -6.943 2.237 -2.457 -RUA H3 H H 0.000 -6.995 0.456 -2.499 +RUA RU RU RU RU 6.00 19.681 4.684 10.593 +RUA C38 C38 C CH3 0 15.244 1.495 7.705 +RUA C17 C17 C CR6 0 16.103 2.064 8.805 +RUA C18 C18 C CH2 0 16.102 3.571 8.900 +RUA C19 C19 C CH1 0 16.592 4.099 10.260 +RUA C16 C16 C CR16 0 16.827 1.299 9.626 +RUA C15 C15 C CH2 0 17.686 1.868 10.714 +RUA N14 N14 N NRD6 -1 17.837 3.361 10.694 +RUA N25 N25 N NRD6 -1 18.199 6.030 9.907 +RUA C24 C24 C CH2 0 18.310 6.707 8.596 +RUA C23 C23 C CH2 0 17.260 7.774 8.399 +RUA C20 C20 C CH1 0 16.831 5.641 10.420 +RUA C21 C21 C CH2 0 15.703 6.598 10.014 +RUA C22 C22 C CH1 0 15.846 7.214 8.611 +RUA C39 C39 C CH3 0 14.760 8.269 8.331 +RUA N2 N2 N NRD6 -1 20.257 4.103 8.558 +RUA C3 C3 C CH2 0 19.628 3.098 7.654 +RUA C4 C4 C CH2 0 19.342 3.676 6.294 +RUA C5 C5 C CH2 0 20.547 4.395 5.695 +RUA C7 C7 C CH1 0 21.549 4.695 8.046 +RUA C6 C6 C CH2 0 21.253 5.345 6.697 +RUA C8 C8 C CH1 0 22.253 5.487 9.210 +RUA C9 C9 C CH2 0 23.316 6.502 8.798 +RUA C10 C10 C CH2 0 23.961 7.223 9.997 +RUA C11 C11 C CH2 0 22.914 7.853 10.907 +RUA C12 C12 C CH2 0 21.844 6.874 11.311 +RUA N13 N13 N NRD6 -1 21.268 6.107 10.170 +RUA N26 N26 N NRD6 -1 21.098 3.279 11.547 +RUA C27 C27 C CH2 0 21.573 2.105 10.740 +RUA C28 C28 C CH2 0 22.445 1.151 11.513 +RUA C29 C29 C CH2 0 21.836 0.768 12.855 +RUA C31 C31 C CH1 0 20.531 2.972 12.917 +RUA C30 C30 C CH2 0 21.440 2.010 13.676 +RUA C32 C32 C CH1 0 20.063 4.254 13.701 +RUA C33 C33 C CH2 0 21.050 5.023 14.575 +RUA C34 C34 C CH2 0 20.409 6.219 15.316 +RUA C35 C35 C CH2 0 19.660 7.160 14.379 +RUA C36 C36 C CH2 0 18.770 6.434 13.405 +RUA N37 N37 N NRD6 -1 19.426 5.245 12.758 +RUA H381 H381 H H 0 15.402 0.544 7.618 +RUA H382 H382 H H 0 15.460 1.921 6.864 +RUA H383 H383 H H 0 14.311 1.646 7.911 +RUA H18 H18 H H 0 15.192 3.900 8.744 +RUA H181 H181 H H 0 16.675 3.931 8.193 +RUA H119 H119 H H 0 15.909 3.851 10.931 +RUA H16 H16 H H 0 16.812 0.355 9.536 +RUA H15 H15 H H 0 18.568 1.462 10.662 +RUA H151 H151 H H 0 17.313 1.605 11.579 +RUA H24 H24 H H 0 18.236 6.052 7.902 +RUA H241 H241 H H 0 19.179 7.103 8.537 +RUA H23 H23 H H 0 17.335 8.135 7.492 +RUA H231 H231 H H 0 17.421 8.507 9.029 +RUA H220 H220 H H 0 16.936 5.785 11.383 +RUA H21 H21 H H 0 15.669 7.324 10.672 +RUA H211 H211 H H 0 14.846 6.123 10.063 +RUA H222 H222 H H 0 15.710 6.478 7.964 +RUA H391 H391 H H 0 13.879 7.873 8.445 +RUA H392 H392 H H 0 14.843 8.592 7.417 +RUA H393 H393 H H 0 14.858 9.016 8.946 +RUA H3 H3 H H 0 18.815 2.794 8.048 +RUA H31 H31 H H 0 20.211 2.344 7.566 +RUA H4 H4 H H 0 18.612 4.287 6.369 +RUA H41 H41 H H 0 19.074 2.967 5.713 +RUA H5 H5 H H 0 20.256 4.916 4.915 +RUA H51 H51 H H 0 21.195 3.728 5.380 +RUA H77 H77 H H 0 22.128 3.915 7.859 +RUA H6 H6 H H 0 20.691 6.139 6.842 +RUA H61 H61 H H 0 22.099 5.647 6.296 +RUA H88 H88 H H 0 22.716 4.810 9.761 +RUA H9 H9 H H 0 22.907 7.176 8.209 +RUA H91 H91 H H 0 24.016 6.038 8.286 +RUA H10 H10 H H 0 24.566 7.922 9.664 +RUA H101 H101 H H 0 24.499 6.581 10.510 +RUA H11 H11 H H 0 22.502 8.589 10.459 +RUA H111 H111 H H 0 23.337 8.186 11.696 +RUA H12 H12 H H 0 21.127 7.348 11.726 +RUA H121 H121 H H 0 22.201 6.253 11.945 +RUA H27 H27 H H 0 22.066 2.444 9.995 +RUA H271 H271 H H 0 20.813 1.636 10.399 +RUA H28 H28 H H 0 23.297 1.560 11.651 +RUA H281 H281 H H 0 22.576 0.365 10.987 +RUA H29 H29 H H 0 22.485 0.238 13.368 +RUA H291 H291 H H 0 21.041 0.210 12.709 +RUA H331 H331 H H 0 19.711 2.466 12.718 +RUA H30 H30 H H 0 22.260 2.484 13.944 +RUA H301 H301 H H 0 20.979 1.720 14.496 +RUA H332 H332 H H 0 19.326 3.962 14.294 +RUA H33 H33 H H 0 21.789 5.347 14.013 +RUA H33A H33A H H 0 21.430 4.410 15.245 +RUA H34 H34 H H 0 21.113 6.720 15.781 +RUA H341 H341 H H 0 19.788 5.878 15.996 +RUA H35 H35 H H 0 20.288 7.683 13.887 +RUA H351 H351 H H 0 19.121 7.756 14.895 +RUA H36 H36 H H 0 18.502 7.035 12.710 +RUA H361 H361 H H 0 17.980 6.135 13.856 loop_ _chem_comp_tree.comp_id @@ -121,223 +122,323 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -RUA C39 n/a C22 START -RUA H391 C39 . . -RUA H392 C39 . . -RUA H393 C39 . . -RUA C22 C39 C21 . -RUA H222 C22 . . -RUA C23 C22 C24 . -RUA H23 C23 . . -RUA H231 C23 . . -RUA C24 C23 H24 . -RUA H241 C24 . . -RUA H24 C24 . . -RUA C21 C22 C20 . -RUA H21 C21 . . -RUA H211 C21 . . -RUA C20 C21 N25 . -RUA H220 C20 . . -RUA C19 C20 C18 . -RUA H119 C19 . . -RUA C18 C19 H18 . -RUA H181 C18 . . -RUA H18 C18 . . -RUA N25 C20 RU . -RUA RU N25 N13 . -RUA N14 RU C15 . -RUA C15 N14 C16 . -RUA H15 C15 . . -RUA H151 C15 . . -RUA C16 C15 C17 . -RUA H16 C16 . . -RUA C17 C16 C38 . -RUA C38 C17 H381 . -RUA H383 C38 . . -RUA H382 C38 . . -RUA H381 C38 . . -RUA N37 RU C32 . -RUA C36 N37 C35 . -RUA H36 C36 . . -RUA H361 C36 . . -RUA C35 C36 C34 . -RUA H35 C35 . . -RUA H351 C35 . . -RUA C34 C35 C33 . -RUA H34 C34 . . -RUA H341 C34 . . -RUA C33 C34 H33 . -RUA H33A C33 . . -RUA H33 C33 . . -RUA C32 N37 C31 . -RUA H332 C32 . . -RUA C31 C32 N26 . -RUA H331 C31 . . -RUA C30 C31 C29 . -RUA H30 C30 . . -RUA H301 C30 . . -RUA C29 C30 C28 . -RUA H29 C29 . . -RUA H291 C29 . . -RUA C28 C29 C27 . -RUA H28 C28 . . -RUA H281 C28 . . -RUA C27 C28 H27 . -RUA H271 C27 . . -RUA H27 C27 . . -RUA N26 C31 . . -RUA N13 RU C8 . -RUA C12 N13 C11 . -RUA H12 C12 . . -RUA H121 C12 . . -RUA C11 C12 C10 . -RUA H11 C11 . . -RUA H111 C11 . . -RUA C10 C11 C9 . -RUA H10 C10 . . -RUA H101 C10 . . -RUA C9 C10 H9 . -RUA H91 C9 . . -RUA H9 C9 . . -RUA C8 N13 C7 . -RUA H88 C8 . . -RUA C7 C8 C6 . -RUA H77 C7 . . -RUA N2 C7 . . -RUA C6 C7 C5 . -RUA H6 C6 . . -RUA H61 C6 . . -RUA C5 C6 C4 . -RUA H5 C5 . . -RUA H51 C5 . . -RUA C4 C5 C3 . -RUA H4 C4 . . -RUA H41 C4 . . -RUA C3 C4 H3 . -RUA H31 C3 . . -RUA H3 C3 . END -RUA C17 C18 . ADD -RUA C19 N14 . ADD -RUA RU N2 . ADD -RUA RU N26 . ADD -RUA N25 C24 . ADD -RUA N2 C3 . ADD -RUA C8 C9 . ADD -RUA N26 C27 . ADD -RUA C32 C33 . ADD +RUA C39 n/a C22 START +RUA H391 C39 . . +RUA H392 C39 . . +RUA H393 C39 . . +RUA C22 C39 C21 . +RUA H222 C22 . . +RUA C23 C22 C24 . +RUA H23 C23 . . +RUA H231 C23 . . +RUA C24 C23 H24 . +RUA H241 C24 . . +RUA H24 C24 . . +RUA C21 C22 C20 . +RUA H21 C21 . . +RUA H211 C21 . . +RUA C20 C21 N25 . +RUA H220 C20 . . +RUA C19 C20 C18 . +RUA H119 C19 . . +RUA C18 C19 H18 . +RUA H181 C18 . . +RUA H18 C18 . . +RUA N25 C20 RU . +RUA RU N25 N13 . +RUA N14 RU C15 . +RUA C15 N14 C16 . +RUA H15 C15 . . +RUA H151 C15 . . +RUA C16 C15 C17 . +RUA H16 C16 . . +RUA C17 C16 C38 . +RUA C38 C17 H381 . +RUA H383 C38 . . +RUA H382 C38 . . +RUA H381 C38 . . +RUA N37 RU C32 . +RUA C36 N37 C35 . +RUA H36 C36 . . +RUA H361 C36 . . +RUA C35 C36 C34 . +RUA H35 C35 . . +RUA H351 C35 . . +RUA C34 C35 C33 . +RUA H34 C34 . . +RUA H341 C34 . . +RUA C33 C34 H33 . +RUA H33A C33 . . +RUA H33 C33 . . +RUA C32 N37 C31 . +RUA H332 C32 . . +RUA C31 C32 N26 . +RUA H331 C31 . . +RUA C30 C31 C29 . +RUA H30 C30 . . +RUA H301 C30 . . +RUA C29 C30 C28 . +RUA H29 C29 . . +RUA H291 C29 . . +RUA C28 C29 C27 . +RUA H28 C28 . . +RUA H281 C28 . . +RUA C27 C28 H27 . +RUA H271 C27 . . +RUA H27 C27 . . +RUA N26 C31 . . +RUA N13 RU C8 . +RUA C12 N13 C11 . +RUA H12 C12 . . +RUA H121 C12 . . +RUA C11 C12 C10 . +RUA H11 C11 . . +RUA H111 C11 . . +RUA C10 C11 C9 . +RUA H10 C10 . . +RUA H101 C10 . . +RUA C9 C10 H9 . +RUA H91 C9 . . +RUA H9 C9 . . +RUA C8 N13 C7 . +RUA H88 C8 . . +RUA C7 C8 C6 . +RUA H77 C7 . . +RUA N2 C7 . . +RUA C6 C7 C5 . +RUA H6 C6 . . +RUA H61 C6 . . +RUA C5 C6 C4 . +RUA H5 C5 . . +RUA H51 C5 . . +RUA C4 C5 C3 . +RUA H4 C4 . . +RUA H41 C4 . . +RUA C3 C4 H3 . +RUA H31 C3 . . +RUA H3 C3 . END +RUA C17 C18 . ADD +RUA C19 N14 . ADD +RUA RU N2 . ADD +RUA RU N26 . ADD +RUA N25 C24 . ADD +RUA N2 C3 . ADD +RUA C8 C9 . ADD +RUA N26 C27 . ADD +RUA C32 C33 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUA C38 C(C[6]C[6]2)(H)3 +RUA C17 C[6](C[6]C[6]HH)(C[6]C[6]H)(CH3){1|C<4>,1|N<2>,3|H<1>} +RUA C18 C[6](C[6]C[6]N[6]H)(C[6]C[6]C)(H)2{1|N<2>,2|C<4>,2|H<1>} +RUA C19 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,3|C<4>,4|H<1>} +RUA C16 C[6](C[6]N[6]HH)(C[6]C[6]C)(H){1|C<4>,2|H<1>} +RUA C15 C[6](C[6]C[6]H)(N[6]C[6])(H)2{1|H<1>,3|C<4>} +RUA N14 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} +RUA N25 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA C24 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|H<1>,3|C<4>} +RUA C23 C[6](C[6]C[6]CH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C20 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){1|C<3>,3|C<4>,5|H<1>} +RUA C21 C[6](C[6]C[6]N[6]H)(C[6]C[6]CH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C22 C[6](C[6]C[6]HH)2(CH3)(H){1|C<4>,1|N<2>,3|H<1>} +RUA C39 C(C[6]C[6]2H)(H)3 +RUA N2 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA C3 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RUA C4 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C5 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RUA C7 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RUA C6 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C8 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RUA C9 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C10 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RUA C11 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C12 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RUA N13 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA N26 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA C27 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RUA C28 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C29 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RUA C31 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RUA C30 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C32 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} +RUA C33 C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} +RUA C34 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +RUA C35 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} +RUA C36 C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} +RUA N37 N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} +RUA H381 H(CC[6]HH) +RUA H382 H(CC[6]HH) +RUA H383 H(CC[6]HH) +RUA H18 H(C[6]C[6]2H) +RUA H181 H(C[6]C[6]2H) +RUA H119 H(C[6]C[6]2N[6]) +RUA H16 H(C[6]C[6]2) +RUA H15 H(C[6]C[6]N[6]H) +RUA H151 H(C[6]C[6]N[6]H) +RUA H24 H(C[6]C[6]N[6]H) +RUA H241 H(C[6]C[6]N[6]H) +RUA H23 H(C[6]C[6]2H) +RUA H231 H(C[6]C[6]2H) +RUA H220 H(C[6]C[6]2N[6]) +RUA H21 H(C[6]C[6]2H) +RUA H211 H(C[6]C[6]2H) +RUA H222 H(C[6]C[6]2C) +RUA H391 H(CC[6]HH) +RUA H392 H(CC[6]HH) +RUA H393 H(CC[6]HH) +RUA H3 H(C[6]C[6]N[6]H) +RUA H31 H(C[6]C[6]N[6]H) +RUA H4 H(C[6]C[6]2H) +RUA H41 H(C[6]C[6]2H) +RUA H5 H(C[6]C[6]2H) +RUA H51 H(C[6]C[6]2H) +RUA H77 H(C[6]C[6]2N[6]) +RUA H6 H(C[6]C[6]2H) +RUA H61 H(C[6]C[6]2H) +RUA H88 H(C[6]C[6]2N[6]) +RUA H9 H(C[6]C[6]2H) +RUA H91 H(C[6]C[6]2H) +RUA H10 H(C[6]C[6]2H) +RUA H101 H(C[6]C[6]2H) +RUA H11 H(C[6]C[6]2H) +RUA H111 H(C[6]C[6]2H) +RUA H12 H(C[6]C[6]N[6]H) +RUA H121 H(C[6]C[6]N[6]H) +RUA H27 H(C[6]C[6]N[6]H) +RUA H271 H(C[6]C[6]N[6]H) +RUA H28 H(C[6]C[6]2H) +RUA H281 H(C[6]C[6]2H) +RUA H29 H(C[6]C[6]2H) +RUA H291 H(C[6]C[6]2H) +RUA H331 H(C[6]C[6]2N[6]) +RUA H30 H(C[6]C[6]2H) +RUA H301 H(C[6]C[6]2H) +RUA H332 H(C[6]C[6]2N[6]) +RUA H33 H(C[6]C[6]2H) +RUA H33A H(C[6]C[6]2H) +RUA H34 H(C[6]C[6]2H) +RUA H341 H(C[6]C[6]2H) +RUA H35 H(C[6]C[6]2H) +RUA H351 H(C[6]C[6]2H) +RUA H36 H(C[6]C[6]N[6]H) +RUA H361 H(C[6]C[6]N[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUA C38 C17 single 1.500 0.020 1.500 0.020 -RUA H381 C38 single 1.089 0.010 0.989 0.005 -RUA H382 C38 single 1.089 0.010 0.989 0.005 -RUA H383 C38 single 1.089 0.010 0.989 0.005 -RUA C17 C18 single 1.510 0.020 1.510 0.020 -RUA C17 C16 double 1.340 0.020 1.340 0.020 -RUA C18 C19 single 1.524 0.020 1.524 0.020 -RUA H18 C18 single 1.089 0.010 0.989 0.005 -RUA H181 C18 single 1.089 0.010 0.989 0.005 -RUA C19 N14 single 1.469 0.020 1.469 0.020 -RUA C19 C20 single 1.524 0.020 1.524 0.020 -RUA H119 C19 single 1.089 0.010 0.989 0.005 -RUA C16 C15 single 1.510 0.020 1.510 0.020 -RUA H16 C16 single 1.082 0.013 0.975 0.010 -RUA C15 N14 single 1.469 0.020 1.469 0.020 -RUA H15 C15 single 1.089 0.010 0.989 0.005 -RUA H151 C15 single 1.089 0.010 0.989 0.005 -RUA N14 RU single 2.106 0.020 2.106 0.020 -RUA RU N25 single 2.117 0.020 2.117 0.020 -RUA RU N2 single 2.115 0.020 2.115 0.020 -RUA N13 RU single 2.110 0.020 2.110 0.020 -RUA RU N26 single 2.121 0.020 2.121 0.020 -RUA N37 RU single 2.110 0.020 2.110 0.020 -RUA N25 C24 single 1.469 0.020 1.469 0.020 -RUA N25 C20 single 1.469 0.020 1.469 0.020 -RUA C24 C23 single 1.524 0.020 1.524 0.020 -RUA H24 C24 single 1.089 0.010 0.989 0.005 -RUA H241 C24 single 1.089 0.010 0.989 0.005 -RUA C23 C22 single 1.524 0.020 1.524 0.020 -RUA H23 C23 single 1.089 0.010 0.989 0.005 -RUA H231 C23 single 1.089 0.010 0.989 0.005 -RUA C20 C21 single 1.524 0.020 1.524 0.020 -RUA H220 C20 single 1.089 0.010 0.989 0.005 -RUA C21 C22 single 1.524 0.020 1.524 0.020 -RUA H21 C21 single 1.089 0.010 0.989 0.005 -RUA H211 C21 single 1.089 0.010 0.989 0.005 -RUA C22 C39 single 1.524 0.020 1.524 0.020 -RUA H222 C22 single 1.089 0.010 0.989 0.005 -RUA H391 C39 single 1.089 0.010 0.989 0.005 -RUA H392 C39 single 1.089 0.010 0.989 0.005 -RUA H393 C39 single 1.089 0.010 0.989 0.005 -RUA N2 C3 single 1.469 0.020 1.469 0.020 -RUA N2 C7 single 1.469 0.020 1.469 0.020 -RUA C3 C4 single 1.524 0.020 1.524 0.020 -RUA H3 C3 single 1.089 0.010 0.989 0.005 -RUA H31 C3 single 1.089 0.010 0.989 0.005 -RUA C4 C5 single 1.524 0.020 1.524 0.020 -RUA H4 C4 single 1.089 0.010 0.989 0.005 -RUA H41 C4 single 1.089 0.010 0.989 0.005 -RUA C5 C6 single 1.524 0.020 1.524 0.020 -RUA H5 C5 single 1.089 0.010 0.989 0.005 -RUA H51 C5 single 1.089 0.010 0.989 0.005 -RUA C6 C7 single 1.524 0.020 1.524 0.020 -RUA C7 C8 single 1.524 0.020 1.524 0.020 -RUA H77 C7 single 1.089 0.010 0.989 0.005 -RUA H6 C6 single 1.089 0.010 0.989 0.005 -RUA H61 C6 single 1.089 0.010 0.989 0.005 -RUA C8 C9 single 1.524 0.020 1.524 0.020 -RUA C8 N13 single 1.469 0.020 1.469 0.020 -RUA H88 C8 single 1.089 0.010 0.989 0.005 -RUA C9 C10 single 1.524 0.020 1.524 0.020 -RUA H9 C9 single 1.089 0.010 0.989 0.005 -RUA H91 C9 single 1.089 0.010 0.989 0.005 -RUA C10 C11 single 1.524 0.020 1.524 0.020 -RUA H10 C10 single 1.089 0.010 0.989 0.005 -RUA H101 C10 single 1.089 0.010 0.989 0.005 -RUA C11 C12 single 1.524 0.020 1.524 0.020 -RUA H11 C11 single 1.089 0.010 0.989 0.005 -RUA H111 C11 single 1.089 0.010 0.989 0.005 -RUA C12 N13 single 1.469 0.020 1.469 0.020 -RUA H12 C12 single 1.089 0.010 0.989 0.005 -RUA H121 C12 single 1.089 0.010 0.989 0.005 -RUA N26 C27 single 1.469 0.020 1.469 0.020 -RUA N26 C31 single 1.469 0.020 1.469 0.020 -RUA C27 C28 single 1.524 0.020 1.524 0.020 -RUA H27 C27 single 1.089 0.010 0.989 0.005 -RUA H271 C27 single 1.089 0.010 0.989 0.005 -RUA C28 C29 single 1.524 0.020 1.524 0.020 -RUA H28 C28 single 1.089 0.010 0.989 0.005 -RUA H281 C28 single 1.089 0.010 0.989 0.005 -RUA C29 C30 single 1.524 0.020 1.524 0.020 -RUA H29 C29 single 1.089 0.010 0.989 0.005 -RUA H291 C29 single 1.089 0.010 0.989 0.005 -RUA C30 C31 single 1.524 0.020 1.524 0.020 -RUA C31 C32 single 1.524 0.020 1.524 0.020 -RUA H331 C31 single 1.089 0.010 0.989 0.005 -RUA H30 C30 single 1.089 0.010 0.989 0.005 -RUA H301 C30 single 1.089 0.010 0.989 0.005 -RUA C32 C33 single 1.524 0.020 1.524 0.020 -RUA C32 N37 single 1.469 0.020 1.469 0.020 -RUA H332 C32 single 1.089 0.010 0.989 0.005 -RUA C33 C34 single 1.524 0.020 1.524 0.020 -RUA H33 C33 single 1.089 0.010 0.989 0.005 -RUA H33A C33 single 1.089 0.010 0.989 0.005 -RUA C34 C35 single 1.524 0.020 1.524 0.020 -RUA H34 C34 single 1.089 0.010 0.989 0.005 -RUA H341 C34 single 1.089 0.010 0.989 0.005 -RUA C35 C36 single 1.524 0.020 1.524 0.020 -RUA H35 C35 single 1.089 0.010 0.989 0.005 -RUA H351 C35 single 1.089 0.010 0.989 0.005 -RUA C36 N37 single 1.469 0.020 1.469 0.020 -RUA H36 C36 single 1.089 0.010 0.989 0.005 -RUA H361 C36 single 1.089 0.010 0.989 0.005 +RUA N14 RU SING n 2.07 0.06 2.07 0.06 +RUA RU N25 SING n 2.07 0.06 2.07 0.06 +RUA RU N2 SING n 2.07 0.06 2.07 0.06 +RUA RU N13 SING n 2.07 0.06 2.07 0.06 +RUA RU N26 SING n 2.07 0.06 2.07 0.06 +RUA RU N37 SING n 2.07 0.06 2.07 0.06 +RUA C38 C17 SINGLE n 1.502 0.0100 1.502 0.0100 +RUA C17 C18 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C17 C16 DOUBLE n 1.328 0.0103 1.328 0.0103 +RUA C18 C19 SINGLE n 1.522 0.0141 1.522 0.0141 +RUA C19 N14 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C19 C20 SINGLE n 1.536 0.0170 1.536 0.0170 +RUA C16 C15 SINGLE n 1.484 0.0200 1.484 0.0200 +RUA C15 N14 SINGLE n 1.472 0.0200 1.472 0.0200 +RUA N25 C24 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA N25 C20 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C24 C23 SINGLE n 1.506 0.0100 1.506 0.0100 +RUA C23 C22 SINGLE n 1.526 0.0100 1.526 0.0100 +RUA C20 C21 SINGLE n 1.517 0.0115 1.517 0.0115 +RUA C21 C22 SINGLE n 1.528 0.0100 1.528 0.0100 +RUA C22 C39 SINGLE n 1.524 0.0161 1.524 0.0161 +RUA N2 C3 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA N2 C7 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C3 C4 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C4 C5 SINGLE n 1.518 0.0119 1.518 0.0119 +RUA C5 C6 SINGLE n 1.524 0.0198 1.524 0.0198 +RUA C7 C6 SINGLE n 1.513 0.0111 1.513 0.0111 +RUA C7 C8 SINGLE n 1.536 0.0170 1.536 0.0170 +RUA C8 C9 SINGLE n 1.513 0.0111 1.513 0.0111 +RUA C8 N13 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C9 C10 SINGLE n 1.524 0.0198 1.524 0.0198 +RUA C10 C11 SINGLE n 1.518 0.0119 1.518 0.0119 +RUA C11 C12 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C12 N13 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA N26 C27 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA N26 C31 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C27 C28 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C28 C29 SINGLE n 1.518 0.0119 1.518 0.0119 +RUA C29 C30 SINGLE n 1.524 0.0198 1.524 0.0198 +RUA C31 C30 SINGLE n 1.513 0.0111 1.513 0.0111 +RUA C31 C32 SINGLE n 1.536 0.0170 1.536 0.0170 +RUA C32 C33 SINGLE n 1.513 0.0111 1.513 0.0111 +RUA C32 N37 SINGLE n 1.467 0.0200 1.467 0.0200 +RUA C33 C34 SINGLE n 1.524 0.0198 1.524 0.0198 +RUA C34 C35 SINGLE n 1.518 0.0119 1.518 0.0119 +RUA C35 C36 SINGLE n 1.501 0.0100 1.501 0.0100 +RUA C36 N37 SINGLE n 1.463 0.0200 1.463 0.0200 +RUA C38 H381 SINGLE n 1.092 0.0100 0.967 0.0130 +RUA C38 H382 SINGLE n 1.092 0.0100 0.967 0.0130 +RUA C38 H383 SINGLE n 1.092 0.0100 0.967 0.0130 +RUA C18 H18 SINGLE n 1.092 0.0100 0.979 0.0120 +RUA C18 H181 SINGLE n 1.092 0.0100 0.979 0.0120 +RUA C19 H119 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C16 H16 SINGLE n 1.085 0.0150 0.946 0.0180 +RUA C15 H15 SINGLE n 1.092 0.0100 0.978 0.0189 +RUA C15 H151 SINGLE n 1.092 0.0100 0.978 0.0189 +RUA C24 H24 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C24 H241 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C23 H23 SINGLE n 1.092 0.0100 0.979 0.0100 +RUA C23 H231 SINGLE n 1.092 0.0100 0.979 0.0100 +RUA C20 H220 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C21 H21 SINGLE n 1.092 0.0100 0.979 0.0166 +RUA C21 H211 SINGLE n 1.092 0.0100 0.979 0.0166 +RUA C22 H222 SINGLE n 1.092 0.0100 0.989 0.0144 +RUA C39 H391 SINGLE n 1.092 0.0100 0.972 0.0143 +RUA C39 H392 SINGLE n 1.092 0.0100 0.972 0.0143 +RUA C39 H393 SINGLE n 1.092 0.0100 0.972 0.0143 +RUA C3 H3 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C3 H31 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C4 H4 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C4 H41 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C5 H5 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C5 H51 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C7 H77 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C6 H6 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C6 H61 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C8 H88 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C9 H9 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C9 H91 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C10 H10 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C10 H101 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C11 H11 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C11 H111 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C12 H12 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C12 H121 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C27 H27 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C27 H271 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C28 H28 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C28 H281 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C29 H29 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C29 H291 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C31 H331 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C30 H30 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C30 H301 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C32 H332 SINGLE n 1.092 0.0100 0.987 0.0177 +RUA C33 H33 SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C33 H33A SINGLE n 1.092 0.0100 0.984 0.0100 +RUA C34 H34 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C34 H341 SINGLE n 1.092 0.0100 0.982 0.0118 +RUA C35 H35 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C35 H351 SINGLE n 1.092 0.0100 0.955 0.0164 +RUA C36 H36 SINGLE n 1.092 0.0100 0.957 0.0111 +RUA C36 H361 SINGLE n 1.092 0.0100 0.957 0.0111 loop_ _chem_comp_angle.comp_id @@ -346,225 +447,225 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUA H391 C39 H392 109.470 3.000 -RUA H391 C39 H393 109.470 3.000 -RUA H392 C39 H393 109.470 3.000 -RUA H391 C39 C22 109.470 3.000 -RUA H392 C39 C22 109.470 3.000 -RUA H393 C39 C22 109.470 3.000 -RUA C39 C22 H222 108.340 3.000 -RUA C39 C22 C23 111.000 3.000 -RUA C39 C22 C21 111.000 3.000 -RUA H222 C22 C23 108.340 3.000 -RUA H222 C22 C21 108.340 3.000 -RUA C23 C22 C21 109.470 3.000 -RUA C22 C23 H23 109.470 3.000 -RUA C22 C23 H231 109.470 3.000 -RUA C22 C23 C24 111.000 3.000 -RUA H23 C23 H231 107.900 3.000 -RUA H23 C23 C24 109.470 3.000 -RUA H231 C23 C24 109.470 3.000 -RUA C23 C24 H241 109.470 3.000 -RUA C23 C24 H24 109.470 3.000 -RUA C23 C24 N25 109.470 3.000 -RUA H241 C24 H24 107.900 3.000 -RUA H241 C24 N25 109.470 3.000 -RUA H24 C24 N25 109.470 3.000 -RUA C22 C21 H21 109.470 3.000 -RUA C22 C21 H211 109.470 3.000 -RUA C22 C21 C20 111.000 3.000 -RUA H21 C21 H211 107.900 3.000 -RUA H21 C21 C20 109.470 3.000 -RUA H211 C21 C20 109.470 3.000 -RUA C21 C20 H220 108.340 3.000 -RUA C21 C20 C19 111.000 3.000 -RUA C21 C20 N25 109.500 3.000 -RUA H220 C20 C19 108.340 3.000 -RUA H220 C20 N25 109.500 3.000 -RUA C19 C20 N25 109.500 3.000 -RUA C20 C19 H119 108.340 3.000 -RUA C20 C19 C18 111.000 3.000 -RUA C20 C19 N14 109.500 3.000 -RUA H119 C19 C18 108.340 3.000 -RUA H119 C19 N14 109.500 3.000 -RUA C18 C19 N14 109.500 3.000 -RUA C19 C18 H181 109.470 3.000 -RUA C19 C18 H18 109.470 3.000 -RUA C19 C18 C17 109.470 3.000 -RUA H181 C18 H18 107.900 3.000 -RUA H181 C18 C17 109.470 3.000 -RUA H18 C18 C17 109.470 3.000 -RUA C20 N25 RU 109.500 3.000 -RUA C20 N25 C24 109.470 3.000 -RUA RU N25 C24 109.500 3.000 -RUA N25 RU N14 90.000 3.000 -RUA N25 RU N37 90.000 3.000 -RUA N25 RU N13 90.000 3.000 -RUA N25 RU N2 180.000 3.000 -RUA N25 RU N26 90.000 3.000 -RUA N14 RU N37 90.000 3.000 -RUA N14 RU N13 90.000 3.000 -RUA N37 RU N13 180.000 3.000 -RUA N2 RU N26 90.000 3.000 -RUA N14 RU N2 90.000 3.000 -RUA N37 RU N2 90.000 3.000 -RUA N13 RU N2 90.000 3.000 -RUA N14 RU N26 180.000 3.000 -RUA N37 RU N26 90.000 3.000 -RUA N13 RU N26 90.000 3.000 -RUA RU N14 C15 109.500 3.000 -RUA RU N14 C19 109.500 3.000 -RUA C15 N14 C19 109.470 3.000 -RUA N14 C15 H15 109.470 3.000 -RUA N14 C15 H151 109.470 3.000 -RUA N14 C15 C16 109.500 3.000 -RUA H15 C15 H151 107.900 3.000 -RUA H15 C15 C16 109.470 3.000 -RUA H151 C15 C16 109.470 3.000 -RUA C15 C16 H16 120.000 3.000 -RUA C15 C16 C17 120.500 3.000 -RUA H16 C16 C17 120.000 3.000 -RUA C16 C17 C38 120.000 3.000 -RUA C16 C17 C18 120.000 3.000 -RUA C38 C17 C18 120.000 3.000 -RUA C17 C38 H383 109.470 3.000 -RUA C17 C38 H382 109.470 3.000 -RUA C17 C38 H381 109.470 3.000 -RUA H383 C38 H382 109.470 3.000 -RUA H383 C38 H381 109.470 3.000 -RUA H382 C38 H381 109.470 3.000 -RUA RU N37 C36 109.500 3.000 -RUA RU N37 C32 109.500 3.000 -RUA C36 N37 C32 109.470 3.000 -RUA N37 C36 H36 109.470 3.000 -RUA N37 C36 H361 109.470 3.000 -RUA N37 C36 C35 109.470 3.000 -RUA H36 C36 H361 107.900 3.000 -RUA H36 C36 C35 109.470 3.000 -RUA H361 C36 C35 109.470 3.000 -RUA C36 C35 H35 109.470 3.000 -RUA C36 C35 H351 109.470 3.000 -RUA C36 C35 C34 111.000 3.000 -RUA H35 C35 H351 107.900 3.000 -RUA H35 C35 C34 109.470 3.000 -RUA H351 C35 C34 109.470 3.000 -RUA C35 C34 H34 109.470 3.000 -RUA C35 C34 H341 109.470 3.000 -RUA C35 C34 C33 111.000 3.000 -RUA H34 C34 H341 107.900 3.000 -RUA H34 C34 C33 109.470 3.000 -RUA H341 C34 C33 109.470 3.000 -RUA C34 C33 H33A 109.470 3.000 -RUA C34 C33 H33 109.470 3.000 -RUA C34 C33 C32 111.000 3.000 -RUA H33A C33 H33 107.900 3.000 -RUA H33A C33 C32 109.470 3.000 -RUA H33 C33 C32 109.470 3.000 -RUA N37 C32 H332 109.500 3.000 -RUA N37 C32 C31 109.500 3.000 -RUA N37 C32 C33 109.500 3.000 -RUA H332 C32 C31 108.340 3.000 -RUA H332 C32 C33 108.340 3.000 -RUA C31 C32 C33 111.000 3.000 -RUA C32 C31 H331 108.340 3.000 -RUA C32 C31 C30 111.000 3.000 -RUA C32 C31 N26 109.500 3.000 -RUA H331 C31 C30 108.340 3.000 -RUA H331 C31 N26 109.500 3.000 -RUA C30 C31 N26 109.500 3.000 -RUA C31 C30 H30 109.470 3.000 -RUA C31 C30 H301 109.470 3.000 -RUA C31 C30 C29 111.000 3.000 -RUA H30 C30 H301 107.900 3.000 -RUA H30 C30 C29 109.470 3.000 -RUA H301 C30 C29 109.470 3.000 -RUA C30 C29 H29 109.470 3.000 -RUA C30 C29 H291 109.470 3.000 -RUA C30 C29 C28 111.000 3.000 -RUA H29 C29 H291 107.900 3.000 -RUA H29 C29 C28 109.470 3.000 -RUA H291 C29 C28 109.470 3.000 -RUA C29 C28 H28 109.470 3.000 -RUA C29 C28 H281 109.470 3.000 -RUA C29 C28 C27 111.000 3.000 -RUA H28 C28 H281 107.900 3.000 -RUA H28 C28 C27 109.470 3.000 -RUA H281 C28 C27 109.470 3.000 -RUA C28 C27 H271 109.470 3.000 -RUA C28 C27 H27 109.470 3.000 -RUA C28 C27 N26 109.470 3.000 -RUA H271 C27 H27 107.900 3.000 -RUA H271 C27 N26 109.470 3.000 -RUA H27 C27 N26 109.470 3.000 -RUA C31 N26 RU 109.500 3.000 -RUA C31 N26 C27 109.470 3.000 -RUA RU N26 C27 109.500 3.000 -RUA RU N13 C12 109.500 3.000 -RUA RU N13 C8 109.500 3.000 -RUA C12 N13 C8 109.470 3.000 -RUA N13 C12 H12 109.470 3.000 -RUA N13 C12 H121 109.470 3.000 -RUA N13 C12 C11 109.470 3.000 -RUA H12 C12 H121 107.900 3.000 -RUA H12 C12 C11 109.470 3.000 -RUA H121 C12 C11 109.470 3.000 -RUA C12 C11 H11 109.470 3.000 -RUA C12 C11 H111 109.470 3.000 -RUA C12 C11 C10 111.000 3.000 -RUA H11 C11 H111 107.900 3.000 -RUA H11 C11 C10 109.470 3.000 -RUA H111 C11 C10 109.470 3.000 -RUA C11 C10 H10 109.470 3.000 -RUA C11 C10 H101 109.470 3.000 -RUA C11 C10 C9 111.000 3.000 -RUA H10 C10 H101 107.900 3.000 -RUA H10 C10 C9 109.470 3.000 -RUA H101 C10 C9 109.470 3.000 -RUA C10 C9 H91 109.470 3.000 -RUA C10 C9 H9 109.470 3.000 -RUA C10 C9 C8 111.000 3.000 -RUA H91 C9 H9 107.900 3.000 -RUA H91 C9 C8 109.470 3.000 -RUA H9 C9 C8 109.470 3.000 -RUA N13 C8 H88 109.500 3.000 -RUA N13 C8 C7 109.500 3.000 -RUA N13 C8 C9 109.500 3.000 -RUA H88 C8 C7 108.340 3.000 -RUA H88 C8 C9 108.340 3.000 -RUA C7 C8 C9 111.000 3.000 -RUA C8 C7 H77 108.340 3.000 -RUA C8 C7 N2 109.500 3.000 -RUA C8 C7 C6 111.000 3.000 -RUA H77 C7 N2 109.500 3.000 -RUA H77 C7 C6 108.340 3.000 -RUA N2 C7 C6 109.500 3.000 -RUA C7 N2 RU 109.500 3.000 -RUA C7 N2 C3 109.470 3.000 -RUA RU N2 C3 109.500 3.000 -RUA C7 C6 H6 109.470 3.000 -RUA C7 C6 H61 109.470 3.000 -RUA C7 C6 C5 111.000 3.000 -RUA H6 C6 H61 107.900 3.000 -RUA H6 C6 C5 109.470 3.000 -RUA H61 C6 C5 109.470 3.000 -RUA C6 C5 H5 109.470 3.000 -RUA C6 C5 H51 109.470 3.000 -RUA C6 C5 C4 111.000 3.000 -RUA H5 C5 H51 107.900 3.000 -RUA H5 C5 C4 109.470 3.000 -RUA H51 C5 C4 109.470 3.000 -RUA C5 C4 H4 109.470 3.000 -RUA C5 C4 H41 109.470 3.000 -RUA C5 C4 C3 111.000 3.000 -RUA H4 C4 H41 107.900 3.000 -RUA H4 C4 C3 109.470 3.000 -RUA H41 C4 C3 109.470 3.000 -RUA C4 C3 H31 109.470 3.000 -RUA C4 C3 H3 109.470 3.000 -RUA C4 C3 N2 109.470 3.000 -RUA H31 C3 H3 107.900 3.000 -RUA H31 C3 N2 109.470 3.000 -RUA H3 C3 N2 109.470 3.000 +RUA RU N14 C19 109.47 5.0 +RUA RU N14 C15 109.47 5.0 +RUA RU N25 C24 109.47 5.0 +RUA RU N25 C20 109.47 5.0 +RUA RU N2 C3 109.47 5.0 +RUA RU N2 C7 109.47 5.0 +RUA RU N13 C8 109.47 5.0 +RUA RU N13 C12 109.47 5.0 +RUA RU N26 C27 109.47 5.0 +RUA RU N26 C31 109.47 5.0 +RUA RU N37 C32 109.47 5.0 +RUA RU N37 C36 109.47 5.0 +RUA C17 C38 H381 109.586 1.50 +RUA C17 C38 H382 109.586 1.50 +RUA C17 C38 H383 109.586 1.50 +RUA H381 C38 H382 109.274 3.00 +RUA H381 C38 H383 109.274 3.00 +RUA H382 C38 H383 109.274 3.00 +RUA C38 C17 C18 115.236 3.00 +RUA C38 C17 C16 123.028 1.96 +RUA C18 C17 C16 121.736 1.78 +RUA C17 C18 C19 109.056 3.00 +RUA C17 C18 H18 108.781 1.50 +RUA C17 C18 H181 108.781 1.50 +RUA C19 C18 H18 108.963 1.50 +RUA C19 C18 H181 108.963 1.50 +RUA H18 C18 H181 107.841 2.09 +RUA C18 C19 N14 111.943 3.00 +RUA C18 C19 C20 112.583 3.00 +RUA C18 C19 H119 109.191 1.51 +RUA N14 C19 C20 109.378 3.00 +RUA N14 C19 H119 108.335 2.43 +RUA C20 C19 H119 109.106 1.60 +RUA C17 C16 C15 122.042 3.00 +RUA C17 C16 H16 119.165 3.00 +RUA C15 C16 H16 118.793 3.00 +RUA C16 C15 N14 113.561 3.00 +RUA C16 C15 H15 108.976 2.14 +RUA C16 C15 H151 108.976 2.14 +RUA N14 C15 H15 108.619 1.50 +RUA N14 C15 H151 108.619 1.50 +RUA H15 C15 H151 106.729 3.00 +RUA C19 N14 C15 111.133 2.52 +RUA C24 N25 C20 111.133 2.52 +RUA N25 C24 C23 111.177 1.81 +RUA N25 C24 H24 108.644 3.00 +RUA N25 C24 H241 108.644 3.00 +RUA C23 C24 H24 109.419 1.50 +RUA C23 C24 H241 109.419 1.50 +RUA H24 C24 H241 108.110 1.50 +RUA C24 C23 C22 109.541 2.06 +RUA C24 C23 H23 109.382 1.50 +RUA C24 C23 H231 109.382 1.50 +RUA C22 C23 H23 109.211 1.50 +RUA C22 C23 H231 109.211 1.50 +RUA H23 C23 H231 107.941 1.50 +RUA C19 C20 N25 109.378 3.00 +RUA C19 C20 C21 112.583 3.00 +RUA C19 C20 H220 109.106 1.60 +RUA N25 C20 C21 111.943 3.00 +RUA N25 C20 H220 108.335 2.43 +RUA C21 C20 H220 108.939 1.69 +RUA C20 C21 C22 112.203 1.50 +RUA C20 C21 H21 109.153 1.50 +RUA C20 C21 H211 109.153 1.50 +RUA C22 C21 H21 109.154 1.50 +RUA C22 C21 H211 109.154 1.50 +RUA H21 C21 H211 108.004 1.50 +RUA C23 C22 C21 109.566 1.50 +RUA C23 C22 C39 111.660 1.50 +RUA C23 C22 H222 108.050 1.50 +RUA C21 C22 C39 111.458 1.73 +RUA C21 C22 H222 107.539 2.72 +RUA C39 C22 H222 108.002 1.54 +RUA C22 C39 H391 109.607 1.50 +RUA C22 C39 H392 109.607 1.50 +RUA C22 C39 H393 109.607 1.50 +RUA H391 C39 H392 109.302 2.22 +RUA H391 C39 H393 109.302 2.22 +RUA H392 C39 H393 109.302 2.22 +RUA C3 N2 C7 111.133 2.52 +RUA N2 C3 C4 111.177 1.81 +RUA N2 C3 H3 108.644 3.00 +RUA N2 C3 H31 108.644 3.00 +RUA C4 C3 H3 109.642 1.50 +RUA C4 C3 H31 109.642 1.50 +RUA H3 C3 H31 108.110 1.50 +RUA C3 C4 C5 110.773 2.04 +RUA C3 C4 H4 108.527 1.50 +RUA C3 C4 H41 108.527 1.50 +RUA C5 C4 H4 109.441 1.50 +RUA C5 C4 H41 109.441 1.50 +RUA H4 C4 H41 107.996 1.76 +RUA C4 C5 C6 111.225 1.74 +RUA C4 C5 H5 109.593 1.50 +RUA C4 C5 H51 109.593 1.50 +RUA C6 C5 H5 109.323 1.50 +RUA C6 C5 H51 109.323 1.50 +RUA H5 C5 H51 108.037 1.50 +RUA N2 C7 C6 111.943 3.00 +RUA N2 C7 C8 109.378 3.00 +RUA N2 C7 H77 108.335 2.43 +RUA C6 C7 C8 112.583 3.00 +RUA C6 C7 H77 108.939 1.69 +RUA C8 C7 H77 109.106 1.60 +RUA C5 C6 C7 111.291 3.00 +RUA C5 C6 H6 109.626 1.50 +RUA C5 C6 H61 109.626 1.50 +RUA C7 C6 H6 109.153 1.50 +RUA C7 C6 H61 109.153 1.50 +RUA H6 C6 H61 108.240 1.50 +RUA C7 C8 C9 112.583 3.00 +RUA C7 C8 N13 109.378 3.00 +RUA C7 C8 H88 109.106 1.60 +RUA C9 C8 N13 111.943 3.00 +RUA C9 C8 H88 108.939 1.69 +RUA N13 C8 H88 108.335 2.43 +RUA C8 C9 C10 111.291 3.00 +RUA C8 C9 H9 109.153 1.50 +RUA C8 C9 H91 109.153 1.50 +RUA C10 C9 H9 109.626 1.50 +RUA C10 C9 H91 109.626 1.50 +RUA H9 C9 H91 108.240 1.50 +RUA C9 C10 C11 111.225 1.74 +RUA C9 C10 H10 109.323 1.50 +RUA C9 C10 H101 109.323 1.50 +RUA C11 C10 H10 109.593 1.50 +RUA C11 C10 H101 109.593 1.50 +RUA H10 C10 H101 108.037 1.50 +RUA C10 C11 C12 110.773 2.04 +RUA C10 C11 H11 109.441 1.50 +RUA C10 C11 H111 109.441 1.50 +RUA C12 C11 H11 108.527 1.50 +RUA C12 C11 H111 108.527 1.50 +RUA H11 C11 H111 107.996 1.76 +RUA C11 C12 N13 111.177 1.81 +RUA C11 C12 H12 109.642 1.50 +RUA C11 C12 H121 109.642 1.50 +RUA N13 C12 H12 108.644 3.00 +RUA N13 C12 H121 108.644 3.00 +RUA H12 C12 H121 108.110 1.50 +RUA C8 N13 C12 111.133 2.52 +RUA C27 N26 C31 111.133 2.52 +RUA N26 C27 C28 111.177 1.81 +RUA N26 C27 H27 108.644 3.00 +RUA N26 C27 H271 108.644 3.00 +RUA C28 C27 H27 109.642 1.50 +RUA C28 C27 H271 109.642 1.50 +RUA H27 C27 H271 108.110 1.50 +RUA C27 C28 C29 110.773 2.04 +RUA C27 C28 H28 108.527 1.50 +RUA C27 C28 H281 108.527 1.50 +RUA C29 C28 H28 109.441 1.50 +RUA C29 C28 H281 109.441 1.50 +RUA H28 C28 H281 107.996 1.76 +RUA C28 C29 C30 111.225 1.74 +RUA C28 C29 H29 109.593 1.50 +RUA C28 C29 H291 109.593 1.50 +RUA C30 C29 H29 109.323 1.50 +RUA C30 C29 H291 109.323 1.50 +RUA H29 C29 H291 108.037 1.50 +RUA N26 C31 C30 111.943 3.00 +RUA N26 C31 C32 109.378 3.00 +RUA N26 C31 H331 108.335 2.43 +RUA C30 C31 C32 112.583 3.00 +RUA C30 C31 H331 108.939 1.69 +RUA C32 C31 H331 109.106 1.60 +RUA C29 C30 C31 111.291 3.00 +RUA C29 C30 H30 109.626 1.50 +RUA C29 C30 H301 109.626 1.50 +RUA C31 C30 H30 109.153 1.50 +RUA C31 C30 H301 109.153 1.50 +RUA H30 C30 H301 108.240 1.50 +RUA C31 C32 C33 112.583 3.00 +RUA C31 C32 N37 109.378 3.00 +RUA C31 C32 H332 109.106 1.60 +RUA C33 C32 N37 111.943 3.00 +RUA C33 C32 H332 108.939 1.69 +RUA N37 C32 H332 108.335 2.43 +RUA C32 C33 C34 111.291 3.00 +RUA C32 C33 H33 109.153 1.50 +RUA C32 C33 H33A 109.153 1.50 +RUA C34 C33 H33 109.626 1.50 +RUA C34 C33 H33A 109.626 1.50 +RUA H33 C33 H33A 108.240 1.50 +RUA C33 C34 C35 111.225 1.74 +RUA C33 C34 H34 109.323 1.50 +RUA C33 C34 H341 109.323 1.50 +RUA C35 C34 H34 109.593 1.50 +RUA C35 C34 H341 109.593 1.50 +RUA H34 C34 H341 108.037 1.50 +RUA C34 C35 C36 110.773 2.04 +RUA C34 C35 H35 109.441 1.50 +RUA C34 C35 H351 109.441 1.50 +RUA C36 C35 H35 108.527 1.50 +RUA C36 C35 H351 108.527 1.50 +RUA H35 C35 H351 107.996 1.76 +RUA C35 C36 N37 111.177 1.81 +RUA C35 C36 H36 109.642 1.50 +RUA C35 C36 H361 109.642 1.50 +RUA N37 C36 H36 108.644 3.00 +RUA N37 C36 H361 108.644 3.00 +RUA H36 C36 H361 108.110 1.50 +RUA C32 N37 C36 111.133 2.52 +RUA N13 RU N37 90.003 2.689 +RUA N13 RU N25 90.003 2.689 +RUA N13 RU N26 90.003 2.689 +RUA N13 RU N14 180.0 3.121 +RUA N13 RU N2 90.003 2.689 +RUA N37 RU N25 90.003 2.689 +RUA N37 RU N26 90.003 2.689 +RUA N37 RU N14 90.003 2.689 +RUA N37 RU N2 180.0 3.121 +RUA N25 RU N26 180.0 3.121 +RUA N25 RU N14 90.003 2.689 +RUA N25 RU N2 90.003 2.689 +RUA N26 RU N14 90.003 2.689 +RUA N26 RU N2 90.003 2.689 +RUA N14 RU N2 90.003 2.689 loop_ _chem_comp_tor.comp_id @@ -576,53 +677,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUA var_1 H393 C39 C22 C21 61.642 20.000 3 -RUA var_2 C39 C22 C23 C24 90.000 20.000 3 -RUA var_3 C22 C23 C24 N25 60.000 20.000 3 -RUA var_4 C39 C22 C21 C20 -60.000 20.000 3 -RUA var_5 C22 C21 C20 N25 -60.000 20.000 3 -RUA var_6 C21 C20 C19 C18 -60.000 20.000 3 -RUA var_7 C20 C19 N14 RU -60.000 20.000 1 -RUA var_8 C20 C19 C18 C17 -150.000 20.000 3 -RUA var_9 C21 C20 N25 RU 180.000 20.000 1 -RUA var_10 C20 N25 C24 C23 -60.000 20.000 1 -RUA var_11 C20 N25 RU N14 0.000 20.000 1 -RUA var_12 C7 N2 RU N13 0.000 20.000 1 -RUA var_13 C31 N26 RU N37 0.000 20.000 1 -RUA var_14 C19 N14 RU N25 0.000 20.000 1 -RUA var_15 RU N14 C15 C16 180.000 20.000 1 -RUA var_16 N14 C15 C16 C17 30.000 20.000 1 -RUA var_17 C15 C16 C17 C38 180.000 20.000 1 -RUA var_18 C16 C17 C18 C19 0.000 20.000 3 -RUA var_19 C16 C17 C38 H381 -89.873 20.000 1 -RUA var_20 C32 N37 RU N26 0.000 20.000 1 -RUA var_21 RU N37 C36 C35 180.000 20.000 1 -RUA var_22 N37 C36 C35 C34 -60.000 20.000 3 -RUA var_23 C36 C35 C34 C33 60.000 20.000 3 -RUA var_24 C35 C34 C33 C32 -60.000 20.000 3 -RUA var_25 RU N37 C32 C31 60.000 20.000 1 -RUA var_26 N37 C32 C33 C34 60.000 20.000 3 -RUA var_27 N37 C32 C31 N26 -60.000 20.000 3 -RUA var_28 C32 C31 C30 C29 180.000 20.000 3 -RUA var_29 C31 C30 C29 C28 -60.000 20.000 3 -RUA var_30 C30 C29 C28 C27 60.000 20.000 3 -RUA var_31 C29 C28 C27 N26 -60.000 20.000 3 -RUA var_32 C32 C31 N26 RU 60.000 20.000 1 -RUA var_33 C31 N26 C27 C28 60.000 20.000 1 -RUA var_34 C8 N13 RU N2 0.000 20.000 1 -RUA var_35 RU N13 C12 C11 180.000 20.000 1 -RUA var_36 N13 C12 C11 C10 60.000 20.000 3 -RUA var_37 C12 C11 C10 C9 -60.000 20.000 3 -RUA var_38 C11 C10 C9 C8 60.000 20.000 3 -RUA var_39 RU N13 C8 C7 -30.000 20.000 1 -RUA var_40 N13 C8 C9 C10 -60.000 20.000 3 -RUA var_41 N13 C8 C7 C6 -120.000 20.000 3 -RUA var_42 C8 C7 N2 RU 30.000 20.000 1 -RUA var_43 C7 N2 C3 C4 60.000 20.000 1 -RUA var_44 C8 C7 C6 C5 -150.000 20.000 3 -RUA var_45 C7 C6 C5 C4 -60.000 20.000 3 -RUA var_46 C6 C5 C4 C3 60.000 20.000 3 -RUA var_47 C5 C4 C3 N2 -60.000 20.000 3 +RUA sp2_sp3_1 C18 C17 C38 H381 150.000 20.0 6 +RUA sp3_sp3_1 C19 C20 C21 C22 -60.000 10.0 3 +RUA sp3_sp3_2 C20 C21 C22 C39 60.000 10.0 3 +RUA sp3_sp3_3 C23 C22 C39 H391 180.000 10.0 3 +RUA sp2_sp3_2 C7 N2 C3 C4 0.000 20.0 6 +RUA sp2_sp3_3 C3 N2 C7 C6 0.000 20.0 6 +RUA sp3_sp3_4 N2 C3 C4 C5 -60.000 10.0 3 +RUA sp3_sp3_5 C3 C4 C5 C6 60.000 10.0 3 +RUA sp3_sp3_6 C4 C5 C6 C7 -60.000 10.0 3 +RUA sp3_sp3_7 C5 C6 C7 N2 60.000 10.0 3 +RUA sp3_sp3_8 N2 C7 C8 C9 180.000 10.0 3 +RUA sp2_sp3_4 C38 C17 C18 C19 180.000 20.0 6 +RUA sp2_sp2_1 C15 C16 C17 C38 180.000 5.0 1 +RUA sp3_sp3_9 C7 C8 C9 C10 -60.000 10.0 3 +RUA sp2_sp3_5 C12 N13 C8 C7 120.000 20.0 6 +RUA sp3_sp3_10 C11 C10 C9 C8 -60.000 10.0 3 +RUA sp3_sp3_11 C9 C10 C11 C12 60.000 10.0 3 +RUA sp3_sp3_12 C10 C11 C12 N13 -60.000 10.0 3 +RUA sp2_sp3_6 C8 N13 C12 C11 0.000 20.0 6 +RUA sp2_sp3_7 C31 N26 C27 C28 0.000 20.0 6 +RUA sp2_sp3_8 C27 N26 C31 C30 0.000 20.0 6 +RUA sp3_sp3_13 N26 C27 C28 C29 -60.000 10.0 3 +RUA sp3_sp3_14 C27 C28 C29 C30 60.000 10.0 3 +RUA sp3_sp3_15 C28 C29 C30 C31 -60.000 10.0 3 +RUA sp3_sp3_16 C17 C18 C19 N14 -60.000 10.0 3 +RUA sp3_sp3_17 C29 C30 C31 N26 60.000 10.0 3 +RUA sp3_sp3_18 N26 C31 C32 C33 180.000 10.0 3 +RUA sp3_sp3_19 C31 C32 C33 C34 -60.000 10.0 3 +RUA sp2_sp3_9 C36 N37 C32 C31 120.000 20.0 6 +RUA sp3_sp3_20 C32 C33 C34 C35 -60.000 10.0 3 +RUA sp3_sp3_21 C33 C34 C35 C36 60.000 10.0 3 +RUA sp3_sp3_22 C34 C35 C36 N37 -60.000 10.0 3 +RUA sp2_sp3_10 C32 N37 C36 C35 0.000 20.0 6 +RUA sp3_sp3_23 C18 C19 C20 N25 180.000 10.0 3 +RUA sp2_sp3_11 C15 N14 C19 C18 0.000 20.0 6 +RUA sp2_sp3_12 C17 C16 C15 N14 0.000 20.0 6 +RUA sp2_sp3_13 C19 N14 C15 C16 0.000 20.0 6 +RUA sp2_sp3_14 C24 N25 C20 C19 120.000 20.0 6 +RUA sp2_sp3_15 C20 N25 C24 C23 0.000 20.0 6 +RUA sp3_sp3_24 C22 C23 C24 N25 -60.000 10.0 3 +RUA sp3_sp3_25 C39 C22 C23 C24 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -632,37 +727,77 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -RUA chir_01 C19 C18 N14 C20 positiv . . . . . -RUA chir_02 N14 C19 C15 RU negativ . . . . . -RUA chir_03 N25 RU C24 C20 positiv . . . . . -RUA chir_04 C20 C19 N25 C21 negativ . . . . . -RUA chir_05 C22 C23 C21 C39 negativ . . . . . -RUA chir_06 N2 RU C3 C7 negativ . . . . . -RUA chir_07 C7 N2 C6 C8 positiv . . . . . -RUA chir_08 C8 C7 C9 N13 positiv . . . . . -RUA chir_09 N13 RU C8 C12 negativ . . . . . -RUA chir_10 N26 RU C27 C31 negativ . . . . . -RUA chir_11 C31 N26 C30 C32 positiv . . . . . -RUA chir_12 C32 C31 C33 N37 negativ . . . . . -RUA chir_13 N37 RU C32 C36 positiv . . . . . -RUA chir_14 RU N25 N2 N37 cross4 N26 N13 N14 . . +RUA chir_1 C19 N14 C20 C18 negative +RUA chir_2 C20 N25 C19 C21 positive +RUA chir_3 C22 C21 C23 C39 positive +RUA chir_4 C7 N2 C8 C6 positive +RUA chir_5 C8 N13 C7 C9 negative +RUA chir_6 C31 N26 C32 C30 positive +RUA chir_7 C32 N37 C31 C33 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RUA plan-1 C16 0.020 RUA plan-1 C17 0.020 -RUA plan-1 C38 0.020 RUA plan-1 C18 0.020 -RUA plan-1 C16 0.020 -RUA plan-1 H16 0.020 +RUA plan-1 C38 0.020 +RUA plan-2 C15 0.020 RUA plan-2 C16 0.020 RUA plan-2 C17 0.020 -RUA plan-2 C15 0.020 RUA plan-2 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUA ring-1 N25 NO +RUA ring-1 C24 NO +RUA ring-1 C23 NO +RUA ring-1 C20 NO +RUA ring-1 C21 NO +RUA ring-1 C22 NO +RUA ring-2 N2 NO +RUA ring-2 C3 NO +RUA ring-2 C4 NO +RUA ring-2 C5 NO +RUA ring-2 C7 NO +RUA ring-2 C6 NO +RUA ring-3 C17 NO +RUA ring-3 C18 NO +RUA ring-3 C19 NO +RUA ring-3 C16 NO +RUA ring-3 C15 NO +RUA ring-3 N14 NO +RUA ring-4 C8 NO +RUA ring-4 C9 NO +RUA ring-4 C10 NO +RUA ring-4 C11 NO +RUA ring-4 C12 NO +RUA ring-4 N13 NO +RUA ring-5 N26 NO +RUA ring-5 C27 NO +RUA ring-5 C28 NO +RUA ring-5 C29 NO +RUA ring-5 C31 NO +RUA ring-5 C30 NO +RUA ring-6 C32 NO +RUA ring-6 C33 NO +RUA ring-6 C34 NO +RUA ring-6 C35 NO +RUA ring-6 C36 NO +RUA ring-6 N37 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUA acedrg 300 'dictionary generator' +RUA 'acedrg_database' 12 'data source' +RUA rdkit 2019.09.1 'Chemoinformatics tool' +RUA servalcat 0.4.88 'optimization tool' +RUA metalCoord 0.1.47 'metal coordination analysis' diff --git a/t/TBY.cif b/t/TBY.cif index 2469645807..b990b0ed1d 100644 --- a/t/TBY.cif +++ b/t/TBY.cif @@ -7,58 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TBY TBY 'tributylstannanyl ' NON-POLYMER 40 13 . +TBY TBY tributylstannanyl NON-POLYMER 39 12 . data_comp_TBY loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TBY C13 C CH3 0.000 0.000 0.000 0.000 -TBY H13 H H 0.000 -0.105 0.605 -0.865 -TBY H13A H H 0.000 -0.105 0.605 0.865 -TBY H13B H H 0.000 0.961 -0.447 0.000 -TBY C12 C CH2 0.000 -1.075 -1.089 0.000 -TBY H12 H H 0.000 -0.962 -1.710 0.891 -TBY H12A H H 0.000 -0.962 -1.710 -0.891 -TBY C11 C CH2 0.000 -2.460 -0.439 0.000 -TBY H11 H H 0.000 -2.569 0.182 -0.891 -TBY H11A H H 0.000 -2.569 0.182 0.891 -TBY C10 C CH2 0.000 -3.534 -1.528 0.000 -TBY H10 H H 0.000 -3.422 -2.149 0.891 -TBY H10A H H 0.000 -3.422 -2.149 -0.891 -TBY SN1 SN SN 0.000 -5.481 -0.616 0.000 -TBY C6 C CH2 0.000 -5.663 1.527 0.000 -TBY H6 H H 0.000 -5.180 1.932 -0.891 -TBY H6A H H 0.000 -5.180 1.932 0.891 -TBY C7 C CH2 0.000 -7.144 1.912 0.000 -TBY H7 H H 0.000 -7.625 1.505 0.891 -TBY H7A H H 0.000 -7.625 1.505 -0.891 -TBY C8 C CH2 0.000 -7.273 3.437 0.000 -TBY H8 H H 0.000 -6.790 3.843 -0.891 -TBY H8A H H 0.000 -6.790 3.843 0.891 -TBY C9 C CH3 0.000 -8.754 3.823 0.000 -TBY H9B H H 0.000 -9.225 3.430 -0.865 -TBY H9A H H 0.000 -9.225 3.430 0.865 -TBY H9 H H 0.000 -8.848 4.879 0.000 -TBY C2 C CH2 0.000 -7.245 -1.845 0.000 -TBY H2 H H 0.000 -7.248 -2.476 0.891 -TBY H2A H H 0.000 -7.248 -2.476 -0.891 -TBY C3 C CH2 0.000 -8.487 -0.953 0.000 -TBY H3 H H 0.000 -8.482 -0.322 -0.891 -TBY H3A H H 0.000 -8.482 -0.322 0.891 -TBY C4 C CH2 0.000 -9.743 -1.827 0.000 -TBY H4 H H 0.000 -9.747 -2.458 0.891 -TBY H4A H H 0.000 -9.747 -2.458 -0.891 -TBY C5 C CH3 0.000 -10.986 -0.935 0.000 -TBY H5B H H 0.000 -10.984 -0.320 -0.864 -TBY H5A H H 0.000 -11.858 -1.537 -0.001 -TBY H5 H H 0.000 -10.985 -0.322 0.865 +TBY SN1 SN1 SN SN 3.00 -0.507 -17.352 30.477 +TBY C11 C11 C CH2 0 -1.765 -16.757 33.167 +TBY C10 C10 C CH2 -1 -0.876 -16.069 32.150 +TBY C2 C2 C CH2 -1 1.242 -18.560 30.734 +TBY C3 C3 C CH2 0 1.544 -18.848 32.192 +TBY C4 C4 C CH2 0 0.626 -19.865 32.857 +TBY C5 C5 C CH3 0 0.806 -20.078 34.350 +TBY C6 C6 C CH2 -1 -2.191 -18.528 29.875 +TBY C7 C7 C CH2 0 -2.605 -18.281 28.436 +TBY C8 C8 C CH2 0 -3.610 -17.155 28.223 +TBY C9 C9 C CH3 0 -4.005 -16.838 26.791 +TBY C12 C12 C CH2 0 -2.115 -15.910 34.383 +TBY C13 C13 C CH3 0 -2.974 -16.564 35.450 +TBY H11 H11 H H 0 -1.321 -17.575 33.474 +TBY H11A H11A H H 0 -2.597 -17.033 32.724 +TBY H10 H10 H H 0 -1.294 -15.284 31.832 +TBY H10A H10A H H 0 -0.046 -15.847 32.546 +TBY H2 H2 H H 0 1.952 -18.051 30.375 +TBY H2A H2A H H 0 1.160 -19.365 30.243 +TBY H3 H3 H H 0 1.504 -18.005 32.694 +TBY H3A H3A H H 0 2.467 -19.174 32.264 +TBY H4 H4 H H 0 0.765 -20.724 32.404 +TBY H4A H4A H H 0 -0.304 -19.596 32.697 +TBY H5 H5 H H 0 0.176 -20.755 34.661 +TBY H5A H5A H H 0 0.638 -19.240 34.822 +TBY H5B H5B H H 0 1.717 -20.376 34.531 +TBY H6 H6 H H 0 -2.927 -18.445 30.463 +TBY H6A H6A H H 0 -1.879 -19.418 29.933 +TBY H7 H7 H H 0 -2.985 -19.108 28.070 +TBY H7A H7A H H 0 -1.801 -18.084 27.907 +TBY H8 H8 H H 0 -3.243 -16.340 28.629 +TBY H8A H8A H H 0 -4.423 -17.390 28.720 +TBY H9 H9 H H 0 -4.715 -16.169 26.788 +TBY H9A H9A H H 0 -4.321 -17.649 26.349 +TBY H9B H9B H H 0 -3.231 -16.488 26.309 +TBY H12 H12 H H 0 -2.580 -15.106 34.065 +TBY H12A H12A H H 0 -1.276 -15.619 34.801 +TBY H13 H13 H H 0 -3.141 -15.926 36.170 +TBY H13A H13A H H 0 -2.511 -17.344 35.810 +TBY H13B H13B H H 0 -3.825 -16.842 35.061 loop_ _chem_comp_tree.comp_id @@ -66,95 +67,140 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -TBY C13 n/a C12 START -TBY H13 C13 . . -TBY H13A C13 . . -TBY H13B C13 . . -TBY C12 C13 C11 . -TBY H12 C12 . . -TBY H12A C12 . . -TBY C11 C12 C10 . -TBY H11 C11 . . -TBY H11A C11 . . -TBY C10 C11 SN1 . -TBY H10 C10 . . -TBY H10A C10 . . -TBY SN1 C10 C2 . -TBY C6 SN1 C7 . -TBY H6 C6 . . -TBY H6A C6 . . -TBY C7 C6 C8 . -TBY H7 C7 . . -TBY H7A C7 . . -TBY C8 C7 C9 . -TBY H8 C8 . . -TBY H8A C8 . . -TBY C9 C8 H9 . -TBY H9B C9 . . -TBY H9A C9 . . -TBY H9 C9 . . -TBY C2 SN1 C3 . -TBY H2 C2 . . -TBY H2A C2 . . -TBY C3 C2 C4 . -TBY H3 C3 . . -TBY H3A C3 . . -TBY C4 C3 C5 . -TBY H4 C4 . . -TBY H4A C4 . . -TBY C5 C4 H5 . -TBY H5B C5 . . -TBY H5A C5 . . -TBY H5 C5 . END +TBY C13 n/a C12 START +TBY H13 C13 . . +TBY H13A C13 . . +TBY H13B C13 . . +TBY C12 C13 C11 . +TBY H12 C12 . . +TBY H12A C12 . . +TBY C11 C12 C10 . +TBY H11 C11 . . +TBY H11A C11 . . +TBY C10 C11 SN1 . +TBY H10 C10 . . +TBY H10A C10 . . +TBY SN1 C10 C2 . +TBY C6 SN1 C7 . +TBY H6 C6 . . +TBY H6A C6 . . +TBY C7 C6 C8 . +TBY H7 C7 . . +TBY H7A C7 . . +TBY C8 C7 C9 . +TBY H8 C8 . . +TBY H8A C8 . . +TBY C9 C8 H9 . +TBY H9B C9 . . +TBY H9A C9 . . +TBY H9 C9 . . +TBY C2 SN1 C3 . +TBY H2 C2 . . +TBY H2A C2 . . +TBY C3 C2 C4 . +TBY H3 C3 . . +TBY H3A C3 . . +TBY C4 C3 C5 . +TBY H4 C4 . . +TBY H4A C4 . . +TBY C5 C4 H5 . +TBY H5B C5 . . +TBY H5A C5 . . +TBY H5 C5 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TBY C11 C(CCHH)(CHH)(H)2 +TBY C10 C(CCHH)(H)2 +TBY C2 C(CCHH)(H)2 +TBY C3 C(CCHH)(CHH)(H)2 +TBY C4 C(CCHH)(CH3)(H)2 +TBY C5 C(CCHH)(H)3 +TBY C6 C(CCHH)(H)2 +TBY C7 C(CCHH)(CHH)(H)2 +TBY C8 C(CCHH)(CH3)(H)2 +TBY C9 C(CCHH)(H)3 +TBY C12 C(CCHH)(CH3)(H)2 +TBY C13 C(CCHH)(H)3 +TBY H11 H(CCCH) +TBY H11A H(CCCH) +TBY H10 H(CCH) +TBY H10A H(CCH) +TBY H2 H(CCH) +TBY H2A H(CCH) +TBY H3 H(CCCH) +TBY H3A H(CCCH) +TBY H4 H(CCCH) +TBY H4A H(CCCH) +TBY H5 H(CCHH) +TBY H5A H(CCHH) +TBY H5B H(CCHH) +TBY H6 H(CCH) +TBY H6A H(CCH) +TBY H7 H(CCCH) +TBY H7A H(CCCH) +TBY H8 H(CCCH) +TBY H8A H(CCCH) +TBY H9 H(CCHH) +TBY H9A H(CCHH) +TBY H9B H(CCHH) +TBY H12 H(CCCH) +TBY H12A H(CCCH) +TBY H13 H(CCHH) +TBY H13A H(CCHH) +TBY H13B H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TBY C10 C11 single 1.524 0.020 1.524 0.020 -TBY C11 C12 single 1.524 0.020 1.524 0.020 -TBY SN1 C10 single 2.137 0.020 2.137 0.020 -TBY C2 SN1 single 2.137 0.020 2.137 0.020 -TBY C6 SN1 single 2.137 0.020 2.137 0.020 -TBY C3 C2 single 1.524 0.020 1.524 0.020 -TBY C4 C3 single 1.524 0.020 1.524 0.020 -TBY C5 C4 single 1.513 0.020 1.513 0.020 -TBY C7 C6 single 1.524 0.020 1.524 0.020 -TBY C8 C7 single 1.524 0.020 1.524 0.020 -TBY C9 C8 single 1.513 0.020 1.513 0.020 -TBY C12 C13 single 1.513 0.020 1.513 0.020 -TBY H11 C11 single 1.089 0.010 0.989 0.005 -TBY H11A C11 single 1.089 0.010 0.989 0.005 -TBY H10 C10 single 1.089 0.010 0.989 0.005 -TBY H10A C10 single 1.089 0.010 0.989 0.005 -TBY H2 C2 single 1.089 0.010 0.989 0.005 -TBY H2A C2 single 1.089 0.010 0.989 0.005 -TBY H3 C3 single 1.089 0.010 0.989 0.005 -TBY H3A C3 single 1.089 0.010 0.989 0.005 -TBY H4 C4 single 1.089 0.010 0.989 0.005 -TBY H4A C4 single 1.089 0.010 0.989 0.005 -TBY H5 C5 single 1.089 0.010 0.989 0.005 -TBY H5A C5 single 1.089 0.010 0.989 0.005 -TBY H5B C5 single 1.089 0.010 0.989 0.005 -TBY H6 C6 single 1.089 0.010 0.989 0.005 -TBY H6A C6 single 1.089 0.010 0.989 0.005 -TBY H7 C7 single 1.089 0.010 0.989 0.005 -TBY H7A C7 single 1.089 0.010 0.989 0.005 -TBY H8 C8 single 1.089 0.010 0.989 0.005 -TBY H8A C8 single 1.089 0.010 0.989 0.005 -TBY H9 C9 single 1.089 0.010 0.989 0.005 -TBY H9A C9 single 1.089 0.010 0.989 0.005 -TBY H9B C9 single 1.089 0.010 0.989 0.005 -TBY H12 C12 single 1.089 0.010 0.989 0.005 -TBY H12A C12 single 1.089 0.010 0.989 0.005 -TBY H13 C13 single 1.089 0.010 0.989 0.005 -TBY H13A C13 single 1.089 0.010 0.989 0.005 -TBY H13B C13 single 1.089 0.010 0.989 0.005 +TBY C10 SN1 SING n 2.14 0.01 2.14 0.01 +TBY SN1 C2 SING n 2.14 0.01 2.14 0.01 +TBY SN1 C6 SING n 2.14 0.01 2.14 0.01 +TBY C11 C10 SINGLE n 1.506 0.0200 1.506 0.0200 +TBY C11 C12 SINGLE n 1.508 0.0200 1.508 0.0200 +TBY C2 C3 SINGLE n 1.506 0.0200 1.506 0.0200 +TBY C3 C4 SINGLE n 1.508 0.0200 1.508 0.0200 +TBY C4 C5 SINGLE n 1.513 0.0200 1.513 0.0200 +TBY C6 C7 SINGLE n 1.506 0.0200 1.506 0.0200 +TBY C7 C8 SINGLE n 1.508 0.0200 1.508 0.0200 +TBY C8 C9 SINGLE n 1.513 0.0200 1.513 0.0200 +TBY C12 C13 SINGLE n 1.513 0.0200 1.513 0.0200 +TBY C11 H11 SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C11 H11A SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C10 H10 SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C10 H10A SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C2 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C2 H2A SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C3 H3 SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C3 H3A SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C4 H4 SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C4 H4A SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C5 H5 SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C5 H5A SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C5 H5B SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C6 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C6 H6A SINGLE n 1.092 0.0100 0.945 0.0129 +TBY C7 H7 SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C7 H7A SINGLE n 1.092 0.0100 0.981 0.0171 +TBY C8 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C8 H8A SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C9 H9 SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C9 H9A SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C9 H9B SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C12 H12 SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C12 H12A SINGLE n 1.092 0.0100 0.981 0.0155 +TBY C13 H13 SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C13 H13A SINGLE n 1.092 0.0100 0.976 0.0140 +TBY C13 H13B SINGLE n 1.092 0.0100 0.976 0.0140 loop_ _chem_comp_angle.comp_id @@ -163,81 +209,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TBY H13 C13 H13A 109.470 3.000 -TBY H13 C13 H13B 109.470 3.000 -TBY H13A C13 H13B 109.470 3.000 -TBY H13 C13 C12 109.470 3.000 -TBY H13A C13 C12 109.470 3.000 -TBY H13B C13 C12 109.470 3.000 -TBY C13 C12 H12 109.470 3.000 -TBY C13 C12 H12A 109.470 3.000 -TBY C13 C12 C11 111.000 3.000 -TBY H12 C12 H12A 107.900 3.000 -TBY H12 C12 C11 109.470 3.000 -TBY H12A C12 C11 109.470 3.000 -TBY C12 C11 H11 109.470 3.000 -TBY C12 C11 H11A 109.470 3.000 -TBY C12 C11 C10 111.000 3.000 -TBY H11 C11 H11A 107.900 3.000 -TBY H11 C11 C10 109.470 3.000 -TBY H11A C11 C10 109.470 3.000 -TBY C11 C10 H10 109.470 3.000 -TBY C11 C10 H10A 109.470 3.000 -TBY C11 C10 SN1 109.500 3.000 -TBY H10 C10 H10A 107.900 3.000 -TBY H10 C10 SN1 109.500 3.000 -TBY H10A C10 SN1 109.500 3.000 -TBY C10 SN1 C6 120.000 3.000 -TBY C10 SN1 C2 120.000 3.000 -TBY C6 SN1 C2 120.000 3.000 -TBY SN1 C6 H6 109.500 3.000 -TBY SN1 C6 H6A 109.500 3.000 -TBY SN1 C6 C7 109.500 3.000 -TBY H6 C6 H6A 107.900 3.000 -TBY H6 C6 C7 109.470 3.000 -TBY H6A C6 C7 109.470 3.000 -TBY C6 C7 H7 109.470 3.000 -TBY C6 C7 H7A 109.470 3.000 -TBY C6 C7 C8 111.000 3.000 -TBY H7 C7 H7A 107.900 3.000 -TBY H7 C7 C8 109.470 3.000 -TBY H7A C7 C8 109.470 3.000 -TBY C7 C8 H8 109.470 3.000 -TBY C7 C8 H8A 109.470 3.000 -TBY C7 C8 C9 111.000 3.000 -TBY H8 C8 H8A 107.900 3.000 -TBY H8 C8 C9 109.470 3.000 -TBY H8A C8 C9 109.470 3.000 -TBY C8 C9 H9B 109.470 3.000 -TBY C8 C9 H9A 109.470 3.000 -TBY C8 C9 H9 109.470 3.000 -TBY H9B C9 H9A 109.470 3.000 -TBY H9B C9 H9 109.470 3.000 -TBY H9A C9 H9 109.470 3.000 -TBY SN1 C2 H2 109.500 3.000 -TBY SN1 C2 H2A 109.500 3.000 -TBY SN1 C2 C3 109.500 3.000 -TBY H2 C2 H2A 107.900 3.000 -TBY H2 C2 C3 109.470 3.000 -TBY H2A C2 C3 109.470 3.000 -TBY C2 C3 H3 109.470 3.000 -TBY C2 C3 H3A 109.470 3.000 -TBY C2 C3 C4 111.000 3.000 -TBY H3 C3 H3A 107.900 3.000 -TBY H3 C3 C4 109.470 3.000 -TBY H3A C3 C4 109.470 3.000 -TBY C3 C4 H4 109.470 3.000 -TBY C3 C4 H4A 109.470 3.000 -TBY C3 C4 C5 111.000 3.000 -TBY H4 C4 H4A 107.900 3.000 -TBY H4 C4 C5 109.470 3.000 -TBY H4A C4 C5 109.470 3.000 -TBY C4 C5 H5B 109.470 3.000 -TBY C4 C5 H5A 109.470 3.000 -TBY C4 C5 H5 109.470 3.000 -TBY H5B C5 H5A 109.470 3.000 -TBY H5B C5 H5 109.470 3.000 -TBY H5A C5 H5 109.470 3.000 +TBY SN1 C10 C11 109.47 5.0 +TBY SN1 C10 H10 109.47 5.0 +TBY SN1 C10 H10A 109.47 5.0 +TBY SN1 C2 C3 109.47 5.0 +TBY SN1 C2 H2 109.47 5.0 +TBY SN1 C2 H2A 109.47 5.0 +TBY SN1 C6 C7 109.47 5.0 +TBY SN1 C6 H6 109.47 5.0 +TBY SN1 C6 H6A 109.47 5.0 +TBY C10 C11 C12 111.339 3.00 +TBY C10 C11 H11 109.211 1.50 +TBY C10 C11 H11A 109.211 1.50 +TBY C12 C11 H11 109.480 3.00 +TBY C12 C11 H11A 109.480 3.00 +TBY H11 C11 H11A 107.966 3.00 +TBY C11 C10 H10 109.471 3.00 +TBY C11 C10 H10A 109.471 3.00 +TBY H10 C10 H10A 109.471 3.00 +TBY C3 C2 H2 109.471 3.00 +TBY C3 C2 H2A 109.471 3.00 +TBY H2 C2 H2A 109.471 3.00 +TBY C2 C3 C4 111.339 3.00 +TBY C2 C3 H3 109.211 1.50 +TBY C2 C3 H3A 109.211 1.50 +TBY C4 C3 H3 109.480 3.00 +TBY C4 C3 H3A 109.480 3.00 +TBY H3 C3 H3A 107.966 3.00 +TBY C3 C4 C5 116.234 3.00 +TBY C3 C4 H4 107.845 3.00 +TBY C3 C4 H4A 107.845 3.00 +TBY C5 C4 H4 108.861 1.94 +TBY C5 C4 H4A 108.861 1.94 +TBY H4 C4 H4A 107.740 2.11 +TBY C4 C5 H5 109.544 1.50 +TBY C4 C5 H5A 109.544 1.50 +TBY C4 C5 H5B 109.544 1.50 +TBY H5 C5 H5A 109.381 1.50 +TBY H5 C5 H5B 109.381 1.50 +TBY H5A C5 H5B 109.381 1.50 +TBY C7 C6 H6 109.471 3.00 +TBY C7 C6 H6A 109.471 3.00 +TBY H6 C6 H6A 109.471 3.00 +TBY C6 C7 C8 111.339 3.00 +TBY C6 C7 H7 109.211 1.50 +TBY C6 C7 H7A 109.211 1.50 +TBY C8 C7 H7 109.480 3.00 +TBY C8 C7 H7A 109.480 3.00 +TBY H7 C7 H7A 107.966 3.00 +TBY C7 C8 C9 116.234 3.00 +TBY C7 C8 H8 107.845 3.00 +TBY C7 C8 H8A 107.845 3.00 +TBY C9 C8 H8 108.861 1.94 +TBY C9 C8 H8A 108.861 1.94 +TBY H8 C8 H8A 107.740 2.11 +TBY C8 C9 H9 109.544 1.50 +TBY C8 C9 H9A 109.544 1.50 +TBY C8 C9 H9B 109.544 1.50 +TBY H9 C9 H9A 109.381 1.50 +TBY H9 C9 H9B 109.381 1.50 +TBY H9A C9 H9B 109.381 1.50 +TBY C11 C12 C13 116.234 3.00 +TBY C11 C12 H12 107.845 3.00 +TBY C11 C12 H12A 107.845 3.00 +TBY C13 C12 H12 108.861 1.94 +TBY C13 C12 H12A 108.861 1.94 +TBY H12 C12 H12A 107.740 2.11 +TBY C12 C13 H13 109.544 1.50 +TBY C12 C13 H13A 109.544 1.50 +TBY C12 C13 H13B 109.544 1.50 +TBY H13 C13 H13A 109.381 1.50 +TBY H13 C13 H13B 109.381 1.50 +TBY H13A C13 H13B 109.381 1.50 +TBY C10 SN1 C6 111.597 3.838 +TBY C10 SN1 C2 111.597 3.838 +TBY C6 SN1 C2 111.597 3.838 loop_ _chem_comp_tor.comp_id @@ -249,30 +295,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TBY var_1 H13B C13 C12 C11 180.000 20.000 3 -TBY var_2 C13 C12 C11 C10 180.000 20.000 3 -TBY var_3 C12 C11 C10 SN1 180.000 20.000 3 -TBY var_4 C11 C10 SN1 C6 0.000 20.000 1 -TBY var_5 H6 C6 SN1 C10 0.000 20.000 1 -TBY var_6 SN1 C6 C7 C8 180.000 20.000 3 -TBY var_7 C6 C7 C8 C9 180.000 20.000 3 -TBY var_8 C7 C8 C9 H9 180.000 20.000 3 -TBY var_9 H2 C2 SN1 C10 0.000 20.000 1 -TBY var_10 SN1 C2 C3 C4 180.000 20.000 3 -TBY var_11 C2 C3 C4 C5 180.000 20.000 3 -TBY var_12 C3 C4 C5 H5 -60.045 20.000 3 +TBY sp3_sp3_1 H10 C10 C11 C12 180.000 10.0 3 +TBY sp3_sp3_2 C10 C11 C12 C13 180.000 10.0 3 +TBY sp3_sp3_3 C11 C12 C13 H13 180.000 10.0 3 +TBY sp3_sp3_4 H2 C2 C3 C4 180.000 10.0 3 +TBY sp3_sp3_5 C2 C3 C4 C5 180.000 10.0 3 +TBY sp3_sp3_6 C3 C4 C5 H5 180.000 10.0 3 +TBY sp3_sp3_7 H6 C6 C7 C8 180.000 10.0 3 +TBY sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +TBY sp3_sp3_9 C7 C8 C9 H9 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -TBY chir_01 SN1 . . C10 cross3 C6 C2 . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TBY acedrg 300 'dictionary generator' +TBY 'acedrg_database' 12 'data source' +TBY rdkit 2019.09.1 'Chemoinformatics tool' +TBY servalcat 0.4.88 'optimization tool' +TBY metalCoord 0.1.47 'metal coordination analysis' diff --git a/t/TPT.cif b/t/TPT.cif index 4d6b455dcf..7a8e913a10 100644 --- a/t/TPT.cif +++ b/t/TPT.cif @@ -7,48 +7,49 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -TPT TPT '. ' NON-POLYMER 30 19 . +TPT TPT "2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride" NON-POLYMER 29 18 . data_comp_TPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TPT H15 H H 0.000 6.265 17.704 13.940 -TPT C15 C CR16 0.000 6.005 17.510 12.907 -TPT N3 N NR6 0.000 6.474 16.362 12.330 -TPT PT1 PT PT 0.000 7.635 14.906 13.191 -TPT C14 C CR16 0.000 5.231 18.423 12.260 -TPT H14 H H 0.000 4.825 19.273 12.795 -TPT C13 C CR16 0.000 4.961 18.251 10.879 -TPT H13 H H 0.000 4.403 18.989 10.316 -TPT C12 C CR16 0.000 5.452 17.074 10.270 -TPT H12 H H 0.000 5.176 16.814 9.256 -TPT C11 C CR6 0.000 6.299 16.262 11.012 -TPT C10 C CR6 0.000 6.948 15.041 10.436 -TPT N2 N NR6 0.000 7.561 14.170 11.330 -TPT C9 C CR16 0.000 6.768 14.556 9.167 -TPT H9 H H 0.000 6.176 15.102 8.443 -TPT C8 C CR16 0.000 7.368 13.338 8.829 -TPT H8 H H 0.000 7.257 12.980 7.813 -TPT C7 C CR16 0.000 8.093 12.566 9.715 -TPT H7 H H 0.000 8.590 11.646 9.434 -TPT C6 C CR6 0.000 8.123 13.102 11.042 -TPT C5 C CR6 0.000 8.769 12.494 12.210 -TPT N1 N NR6 0.000 8.645 13.158 13.408 -TPT C4 C CR16 0.000 9.515 11.317 12.178 -TPT H4 H H 0.000 9.628 10.788 11.240 -TPT C3 C CR16 0.000 10.110 10.813 13.309 -TPT H3 H H 0.000 10.639 9.868 13.288 -TPT C2 C CR16 0.000 10.010 11.563 14.496 -TPT H2 H H 0.000 10.500 11.216 15.397 -TPT C1 C CR16 0.000 9.298 12.725 14.514 -TPT H1 H H 0.000 9.253 13.310 15.424 +TPT PT1 PT1 PT PT 0.00 7.660 14.978 13.250 +TPT N1 N1 N NRD6 0 8.706 13.221 13.391 +TPT N2 N2 N NRD6 0 7.486 14.254 11.432 +TPT N3 N3 N NRD6 0 6.539 16.424 12.325 +TPT C1 C1 C CR16 0 9.326 12.754 14.484 +TPT C2 C2 C CR16 0 10.017 11.565 14.517 +TPT C3 C3 C CR16 0 10.078 10.811 13.370 +TPT C4 C4 C CR16 0 9.451 11.263 12.228 +TPT C5 C5 C CR6 0 8.770 12.477 12.269 +TPT C6 C6 C CR6 0 8.050 13.086 11.117 +TPT C7 C7 C CR16 0 7.946 12.539 9.834 +TPT C8 C8 C CR16 0 7.239 13.236 8.876 +TPT C9 C9 C CR16 0 6.655 14.444 9.200 +TPT C10 C10 C CR6 0 6.801 14.927 10.504 +TPT C11 C11 C CR6 0 6.243 16.205 11.028 +TPT C12 C12 C CR16 0 5.487 17.106 10.283 +TPT C13 C13 C CR16 0 5.029 18.256 10.892 +TPT C14 C14 C CR16 0 5.327 18.484 12.213 +TPT C15 C15 C CR16 0 6.079 17.550 12.887 +TPT H1 H1 H H 0 9.283 13.272 15.272 +TPT H2 H2 H H 0 10.438 11.275 15.309 +TPT H3 H3 H H 0 10.545 9.991 13.363 +TPT H4 H4 H H 0 9.486 10.755 11.435 +TPT H7 H7 H H 0 8.349 11.713 9.625 +TPT H8 H8 H H 0 7.154 12.888 8.002 +TPT H9 H9 H H 0 6.170 14.928 8.554 +TPT H12 H12 H H 0 5.290 16.938 9.377 +TPT H13 H13 H H 0 4.516 18.879 10.404 +TPT H14 H14 H H 0 5.025 19.264 12.649 +TPT H15 H15 H H 0 6.284 17.707 13.795 loop_ _chem_comp_tree.comp_id @@ -58,83 +59,118 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type TPT H15 n/a C15 START TPT C15 H15 C14 . -TPT N3 C15 PT1 . -TPT PT1 N3 . . +TPT N3 C15 PT1 . +TPT PT1 N3 . . TPT C14 C15 C13 . -TPT H14 C14 . . +TPT H14 C14 . . TPT C13 C14 C12 . -TPT H13 C13 . . +TPT H13 C13 . . TPT C12 C13 C11 . -TPT H12 C12 . . +TPT H12 C12 . . TPT C11 C12 C10 . -TPT C10 C11 C9 . -TPT N2 C10 . . -TPT C9 C10 C8 . -TPT H9 C9 . . -TPT C8 C9 C7 . -TPT H8 C8 . . -TPT C7 C8 C6 . -TPT H7 C7 . . -TPT C6 C7 C5 . -TPT C5 C6 C4 . -TPT N1 C5 . . -TPT C4 C5 C3 . -TPT H4 C4 . . -TPT C3 C4 C2 . -TPT H3 C3 . . -TPT C2 C3 C1 . -TPT H2 C2 . . -TPT C1 C2 H1 . -TPT H1 C1 . END -TPT PT1 N1 . ADD -TPT PT1 N2 . ADD -TPT N1 C1 . ADD -TPT N2 C6 . ADD -TPT N3 C11 . ADD +TPT C10 C11 C9 . +TPT N2 C10 . . +TPT C9 C10 C8 . +TPT H9 C9 . . +TPT C8 C9 C7 . +TPT H8 C8 . . +TPT C7 C8 C6 . +TPT H7 C7 . . +TPT C6 C7 C5 . +TPT C5 C6 C4 . +TPT N1 C5 . . +TPT C4 C5 C3 . +TPT H4 C4 . . +TPT C3 C4 C2 . +TPT H3 C3 . . +TPT C2 C3 C1 . +TPT H2 C2 . . +TPT C1 C2 H1 . +TPT H1 C1 . END +TPT PT1 N1 . ADD +TPT PT1 N2 . ADD +TPT N1 C1 . ADD +TPT N2 C6 . ADD +TPT N3 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +TPT N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +TPT N2 N[6a](C[6a]C[6a]2)2{2|H<1>,2|N<2>,3|C<3>} +TPT N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +TPT C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +TPT C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +TPT C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +TPT C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +TPT C5 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +TPT C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +TPT C7 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +TPT C8 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|C<3>} +TPT C9 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +TPT C10 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){2|H<1>,4|C<3>} +TPT C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +TPT C12 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +TPT C13 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +TPT C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +TPT C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +TPT H1 H(C[6a]C[6a]N[6a]) +TPT H2 H(C[6a]C[6a]2) +TPT H3 H(C[6a]C[6a]2) +TPT H4 H(C[6a]C[6a]2) +TPT H7 H(C[6a]C[6a]2) +TPT H8 H(C[6a]C[6a]2) +TPT H9 H(C[6a]C[6a]2) +TPT H12 H(C[6a]C[6a]2) +TPT H13 H(C[6a]C[6a]2) +TPT H14 H(C[6a]C[6a]2) +TPT H15 H(C[6a]C[6a]N[6a]) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TPT PT1 N1 single 2.025 0.020 2.025 0.020 -TPT PT1 N2 single 2.025 0.020 2.025 0.020 -TPT PT1 N3 single 2.025 0.020 2.025 0.020 -TPT N1 C1 single 1.337 0.020 1.337 0.020 -TPT N1 C5 double 1.337 0.020 1.337 0.020 -TPT N2 C6 double 1.337 0.020 1.337 0.020 -TPT N2 C10 single 1.410 0.020 1.410 0.020 -TPT N3 C11 single 1.410 0.020 1.410 0.020 -TPT N3 C15 double 1.337 0.020 1.337 0.020 -TPT C1 C2 double 1.390 0.020 1.390 0.020 -TPT H1 C1 single 1.082 0.013 0.975 0.010 -TPT C2 C3 single 1.390 0.020 1.390 0.020 -TPT H2 C2 single 1.082 0.013 0.975 0.010 -TPT C3 C4 double 1.390 0.020 1.390 0.020 -TPT H3 C3 single 1.082 0.013 0.975 0.010 -TPT C4 C5 single 1.390 0.020 1.390 0.020 -TPT H4 C4 single 1.082 0.013 0.975 0.010 -TPT C5 C6 single 1.487 0.020 1.487 0.020 -TPT C6 C7 single 1.390 0.020 1.390 0.020 -TPT C7 C8 double 1.390 0.020 1.390 0.020 -TPT H7 C7 single 1.082 0.013 0.975 0.010 -TPT C8 C9 single 1.390 0.020 1.390 0.020 -TPT H8 C8 single 1.082 0.013 0.975 0.010 -TPT C9 C10 double 1.390 0.020 1.390 0.020 -TPT H9 C9 single 1.082 0.013 0.975 0.010 -TPT C10 C11 single 1.487 0.020 1.487 0.020 -TPT C11 C12 double 1.390 0.020 1.390 0.020 -TPT C12 C13 single 1.390 0.020 1.390 0.020 -TPT H12 C12 single 1.082 0.013 0.975 0.010 -TPT C13 C14 double 1.390 0.020 1.390 0.020 -TPT H13 C13 single 1.082 0.013 0.975 0.010 -TPT C14 C15 single 1.390 0.020 1.390 0.020 -TPT H14 C14 single 1.082 0.013 0.975 0.010 -TPT C15 H15 single 1.082 0.013 0.975 0.010 +TPT PT1 N1 SING n 2.01 0.03 2.01 0.03 +TPT PT1 N2 SING n 1.97 0.02 1.97 0.02 +TPT PT1 N3 SING n 2.01 0.03 2.01 0.03 +TPT N1 C1 DOUBLE y 1.341 0.0174 1.341 0.0174 +TPT N1 C5 SINGLE y 1.344 0.0153 1.344 0.0153 +TPT N2 C6 DOUBLE y 1.341 0.0100 1.341 0.0100 +TPT N2 C10 SINGLE y 1.341 0.0100 1.341 0.0100 +TPT N3 C11 DOUBLE y 1.344 0.0153 1.344 0.0153 +TPT N3 C15 SINGLE y 1.341 0.0174 1.341 0.0174 +TPT C1 C2 SINGLE y 1.376 0.0147 1.376 0.0147 +TPT C2 C3 DOUBLE y 1.373 0.0140 1.373 0.0140 +TPT C3 C4 SINGLE y 1.379 0.0146 1.379 0.0146 +TPT C4 C5 DOUBLE y 1.384 0.0155 1.384 0.0155 +TPT C5 C6 SINGLE n 1.485 0.0122 1.485 0.0122 +TPT C6 C7 SINGLE y 1.392 0.0130 1.392 0.0130 +TPT C7 C8 DOUBLE y 1.377 0.0122 1.377 0.0122 +TPT C8 C9 SINGLE y 1.377 0.0122 1.377 0.0122 +TPT C9 C10 DOUBLE y 1.392 0.0130 1.392 0.0130 +TPT C10 C11 SINGLE n 1.487 0.0100 1.487 0.0100 +TPT C11 C12 SINGLE y 1.384 0.0155 1.384 0.0155 +TPT C12 C13 DOUBLE y 1.379 0.0146 1.379 0.0146 +TPT C13 C14 SINGLE y 1.373 0.0140 1.373 0.0140 +TPT C14 C15 DOUBLE y 1.376 0.0147 1.376 0.0147 +TPT C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +TPT C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +TPT C4 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C7 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C8 H8 SINGLE n 1.085 0.0150 0.945 0.0199 +TPT C9 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C12 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +TPT C13 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +TPT C14 H14 SINGLE n 1.085 0.0150 0.943 0.0187 +TPT C15 H15 SINGLE n 1.085 0.0150 0.944 0.0200 loop_ _chem_comp_angle.comp_id @@ -143,63 +179,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TPT H15 C15 N3 120.000 3.000 -TPT H15 C15 C14 120.000 3.000 -TPT N3 C15 C14 120.000 3.000 -TPT C15 N3 PT1 120.000 3.000 -TPT C15 N3 C11 120.000 3.000 -TPT PT1 N3 C11 120.000 3.000 -TPT N3 PT1 N1 90.000 3.000 -TPT N3 PT1 N2 90.000 3.000 -TPT N1 PT1 N2 90.000 3.000 -TPT C15 C14 H14 120.000 3.000 -TPT C15 C14 C13 120.000 3.000 -TPT H14 C14 C13 120.000 3.000 -TPT C14 C13 H13 120.000 3.000 -TPT C14 C13 C12 120.000 3.000 -TPT H13 C13 C12 120.000 3.000 -TPT C13 C12 H12 120.000 3.000 -TPT C13 C12 C11 120.000 3.000 -TPT H12 C12 C11 120.000 3.000 -TPT C12 C11 C10 120.000 3.000 -TPT C12 C11 N3 120.000 3.000 -TPT C10 C11 N3 120.000 3.000 -TPT C11 C10 N2 120.000 3.000 -TPT C11 C10 C9 120.000 3.000 -TPT N2 C10 C9 120.000 3.000 -TPT C10 N2 PT1 120.000 3.000 -TPT C10 N2 C6 120.000 3.000 -TPT PT1 N2 C6 120.000 3.000 -TPT C10 C9 H9 120.000 3.000 -TPT C10 C9 C8 120.000 3.000 -TPT H9 C9 C8 120.000 3.000 -TPT C9 C8 H8 120.000 3.000 -TPT C9 C8 C7 120.000 3.000 -TPT H8 C8 C7 120.000 3.000 -TPT C8 C7 H7 120.000 3.000 -TPT C8 C7 C6 120.000 3.000 -TPT H7 C7 C6 120.000 3.000 -TPT C7 C6 C5 120.000 3.000 -TPT C7 C6 N2 120.000 3.000 -TPT C5 C6 N2 120.000 3.000 -TPT C6 C5 N1 120.000 3.000 -TPT C6 C5 C4 120.000 3.000 -TPT N1 C5 C4 120.000 3.000 -TPT C5 N1 PT1 120.000 3.000 -TPT C5 N1 C1 120.000 3.000 -TPT PT1 N1 C1 120.000 3.000 -TPT C5 C4 H4 120.000 3.000 -TPT C5 C4 C3 120.000 3.000 -TPT H4 C4 C3 120.000 3.000 -TPT C4 C3 H3 120.000 3.000 -TPT C4 C3 C2 120.000 3.000 -TPT H3 C3 C2 120.000 3.000 -TPT C3 C2 H2 120.000 3.000 -TPT C3 C2 C1 120.000 3.000 -TPT H2 C2 C1 120.000 3.000 -TPT C2 C1 H1 120.000 3.000 -TPT C2 C1 N1 120.000 3.000 -TPT H1 C1 N1 120.000 3.000 +TPT PT1 N1 C1 121.2895 5.0 +TPT PT1 N1 C5 121.2895 5.0 +TPT PT1 N2 C6 121.1160 5.0 +TPT PT1 N2 C10 121.1160 5.0 +TPT PT1 N3 C11 121.2895 5.0 +TPT PT1 N3 C15 121.2895 5.0 +TPT C1 N1 C5 117.421 1.50 +TPT C6 N2 C10 117.768 1.50 +TPT C11 N3 C15 117.421 1.50 +TPT N1 C1 C2 123.665 1.50 +TPT N1 C1 H1 117.868 1.86 +TPT C2 C1 H1 118.470 1.50 +TPT C1 C2 C3 118.494 1.50 +TPT C1 C2 H2 120.683 1.50 +TPT C3 C2 H2 120.818 1.50 +TPT C2 C3 C4 119.277 1.50 +TPT C2 C3 H3 120.455 1.50 +TPT C4 C3 H3 120.268 1.50 +TPT C3 C4 C5 119.060 1.50 +TPT C3 C4 H4 120.573 1.50 +TPT C5 C4 H4 120.367 1.50 +TPT N1 C5 C4 122.085 1.50 +TPT N1 C5 C6 116.581 1.50 +TPT C4 C5 C6 121.334 1.50 +TPT N2 C6 C5 116.271 1.50 +TPT N2 C6 C7 122.378 1.50 +TPT C5 C6 C7 121.360 1.50 +TPT C6 C7 C8 118.988 1.50 +TPT C6 C7 H7 120.403 1.50 +TPT C8 C7 H7 120.609 1.50 +TPT C7 C8 C9 119.500 1.50 +TPT C7 C8 H8 120.250 1.50 +TPT C9 C8 H8 120.250 1.50 +TPT C8 C9 C10 118.988 1.50 +TPT C8 C9 H9 120.609 1.50 +TPT C10 C9 H9 120.403 1.50 +TPT N2 C10 C9 122.369 1.50 +TPT N2 C10 C11 116.279 1.50 +TPT C9 C10 C11 121.360 1.50 +TPT N3 C11 C10 116.581 1.50 +TPT N3 C11 C12 122.085 1.50 +TPT C10 C11 C12 121.334 1.50 +TPT C11 C12 C13 119.060 1.50 +TPT C11 C12 H12 120.367 1.50 +TPT C13 C12 H12 120.573 1.50 +TPT C12 C13 C14 119.277 1.50 +TPT C12 C13 H13 120.268 1.50 +TPT C14 C13 H13 120.455 1.50 +TPT C13 C14 C15 118.494 1.50 +TPT C13 C14 H14 120.818 1.50 +TPT C15 C14 H14 120.683 1.50 +TPT N3 C15 C14 123.665 1.50 +TPT N3 C15 H15 117.868 1.86 +TPT C14 C15 H15 118.470 1.50 +TPT N1 PT1 N2 84.765 8.004 +TPT N1 PT1 N3 170.041 8.75 +TPT N2 PT1 N3 84.765 8.004 loop_ _chem_comp_tor.comp_id @@ -211,62 +247,97 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TPT CONST_1 H15 C15 N3 PT1 0.000 0.000 0 -TPT CONST_2 C15 N3 C11 C12 0.000 0.000 0 -TPT CONST_3 C15 N3 PT1 N1 173.743 0.000 0 -TPT CONST_4 N3 PT1 N1 C5 12.655 0.000 0 -TPT CONST_5 N3 PT1 N2 C10 7.016 0.000 0 -TPT CONST_6 H15 C15 C14 C13 180.000 0.000 0 -TPT CONST_7 C15 C14 C13 C12 0.000 0.000 0 -TPT CONST_8 C14 C13 C12 C11 0.000 0.000 0 -TPT CONST_9 C13 C12 C11 C10 180.000 0.000 0 -TPT CONST_10 C12 C11 C10 C9 0.000 0.000 0 -TPT CONST_11 C11 C10 N2 PT1 0.000 0.000 0 -TPT CONST_12 C10 N2 C6 C7 0.000 0.000 0 -TPT CONST_13 C11 C10 C9 C8 180.000 0.000 0 -TPT CONST_14 C10 C9 C8 C7 0.000 0.000 0 -TPT CONST_15 C9 C8 C7 C6 0.000 0.000 0 -TPT CONST_16 C8 C7 C6 C5 180.000 0.000 0 -TPT CONST_17 C7 C6 C5 C4 0.000 0.000 0 -TPT CONST_18 C6 C5 N1 PT1 0.000 0.000 0 -TPT CONST_19 C5 N1 C1 C2 0.000 0.000 0 -TPT CONST_20 C6 C5 C4 C3 180.000 0.000 0 -TPT CONST_21 C5 C4 C3 C2 0.000 0.000 0 -TPT CONST_22 C4 C3 C2 C1 0.000 0.000 0 -TPT CONST_23 C3 C2 C1 N1 0.000 0.000 0 +TPT const_0 C2 C1 N1 C5 0.000 0.0 1 +TPT const_1 C4 C5 N1 C1 0.000 0.0 1 +TPT const_2 C7 C8 C9 C10 0.000 0.0 1 +TPT const_3 N2 C10 C9 C8 0.000 0.0 1 +TPT sp2_sp2_1 N2 C10 C11 N3 180.000 5.0 2 +TPT const_4 N3 C11 C12 C13 0.000 0.0 1 +TPT const_5 C11 C12 C13 C14 0.000 0.0 1 +TPT const_6 C12 C13 C14 C15 0.000 0.0 1 +TPT const_7 C13 C14 C15 N3 0.000 0.0 1 +TPT const_8 C9 C10 N2 C6 0.000 0.0 1 +TPT const_9 C5 C6 N2 C10 180.000 0.0 1 +TPT const_10 C10 C11 N3 C15 180.000 0.0 1 +TPT const_11 C14 C15 N3 C11 0.000 0.0 1 +TPT const_12 N1 C1 C2 C3 0.000 0.0 1 +TPT const_13 C1 C2 C3 C4 0.000 0.0 1 +TPT const_14 C2 C3 C4 C5 0.000 0.0 1 +TPT const_15 C3 C4 C5 N1 0.000 0.0 1 +TPT sp2_sp2_2 N1 C5 C6 N2 180.000 5.0 2 +TPT const_16 N2 C6 C7 C8 0.000 0.0 1 +TPT const_17 C6 C7 C8 C9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TPT plan-1 N1 0.020 -TPT plan-1 PT1 0.020 -TPT plan-1 C1 0.020 -TPT plan-1 C5 0.020 -TPT plan-1 C2 0.020 -TPT plan-1 C3 0.020 -TPT plan-1 C4 0.020 -TPT plan-1 H1 0.020 -TPT plan-1 H2 0.020 -TPT plan-1 H3 0.020 -TPT plan-1 H4 0.020 -TPT plan-1 C6 0.020 -TPT plan-1 N2 0.020 -TPT plan-1 C10 0.020 -TPT plan-1 C7 0.020 -TPT plan-1 C8 0.020 -TPT plan-1 C9 0.020 -TPT plan-1 H7 0.020 -TPT plan-1 H8 0.020 -TPT plan-1 H9 0.020 -TPT plan-1 C11 0.020 -TPT plan-1 N3 0.020 -TPT plan-1 C15 0.020 -TPT plan-1 C12 0.020 -TPT plan-1 C13 0.020 -TPT plan-1 C14 0.020 -TPT plan-1 H12 0.020 -TPT plan-1 H13 0.020 -TPT plan-1 H14 0.020 -TPT plan-1 H15 0.020 +TPT plan-1 C1 0.020 +TPT plan-1 C2 0.020 +TPT plan-1 C3 0.020 +TPT plan-1 C4 0.020 +TPT plan-1 C5 0.020 +TPT plan-1 C6 0.020 +TPT plan-1 H1 0.020 +TPT plan-1 H2 0.020 +TPT plan-1 H3 0.020 +TPT plan-1 H4 0.020 +TPT plan-1 N1 0.020 +TPT plan-2 C10 0.020 +TPT plan-2 C11 0.020 +TPT plan-2 C5 0.020 +TPT plan-2 C6 0.020 +TPT plan-2 C7 0.020 +TPT plan-2 C8 0.020 +TPT plan-2 C9 0.020 +TPT plan-2 H7 0.020 +TPT plan-2 H8 0.020 +TPT plan-2 H9 0.020 +TPT plan-2 N2 0.020 +TPT plan-3 C10 0.020 +TPT plan-3 C11 0.020 +TPT plan-3 C12 0.020 +TPT plan-3 C13 0.020 +TPT plan-3 C14 0.020 +TPT plan-3 C15 0.020 +TPT plan-3 H12 0.020 +TPT plan-3 H13 0.020 +TPT plan-3 H14 0.020 +TPT plan-3 H15 0.020 +TPT plan-3 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +TPT ring-1 N1 YES +TPT ring-1 C1 YES +TPT ring-1 C2 YES +TPT ring-1 C3 YES +TPT ring-1 C4 YES +TPT ring-1 C5 YES +TPT ring-2 N2 YES +TPT ring-2 C6 YES +TPT ring-2 C7 YES +TPT ring-2 C8 YES +TPT ring-2 C9 YES +TPT ring-2 C10 YES +TPT ring-3 N3 YES +TPT ring-3 C11 YES +TPT ring-3 C12 YES +TPT ring-3 C13 YES +TPT ring-3 C14 YES +TPT ring-3 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TPT acedrg 300 'dictionary generator' +TPT 'acedrg_database' 12 'data source' +TPT rdkit 2019.09.1 'Chemoinformatics tool' +TPT servalcat 0.4.88 'optimization tool' +TPT metalCoord 0.1.47 'metal coordination analysis' diff --git a/v/V7O.cif b/v/V7O.cif index 2f81238030..d735f6c259 100644 --- a/v/V7O.cif +++ b/v/V7O.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V7O V7O 'META VANADATE ' NON-POLYMER 26 26 . +V7O V7O "META VANADATE" NON-POLYMER 19 0 . data_comp_V7O loop_ @@ -15,69 +15,36 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -V7O O19 O O 0.000 0.000 0.000 0.000 -V7O V7 V V 0.000 0.266 -1.242 -0.946 -V7O O17 O O 0.000 1.580 -1.990 -0.478 -V7O O18 O O 0.000 0.446 -0.740 -2.437 -V7O O14 O O 0.000 -1.163 -2.398 -0.857 -V7O V6 V V 0.000 -0.030 -3.820 -1.134 -V7O O16 O O 0.000 0.162 -4.912 -0.003 -V7O O15 O O 0.000 0.753 -3.954 -2.504 -V7O V5 V V 0.000 -2.296 -0.975 -0.579 -V7O O13 O O 0.000 -2.213 0.015 -1.813 -V7O O12 O O2 0.000 -4.022 -1.590 -0.402 -V7O V4 V V 0.000 -5.088 -0.115 -0.130 -V7O O10 O O 0.000 -4.622 0.636 1.184 -V7O O11 O O 0.000 -4.964 0.862 -1.369 -V7O O9 O O2 0.000 -6.838 -0.649 0.058 -V7O V3 V V 0.000 -7.833 0.874 0.325 -V7O O7 O O 0.000 -7.328 1.612 1.633 -V7O O8 O O 0.000 -7.670 1.838 -0.921 -V7O O4 O O 0.000 -9.607 0.423 0.523 -V7O V1 V V 0.000 -10.035 2.200 0.737 -V7O O3 O O 0.000 -9.462 3.032 -0.481 -V7O O2 O O 0.000 -9.404 2.736 2.088 -V7O O1 O O 0.000 -11.610 2.360 0.791 -V7O V2 V V 0.000 -11.379 -0.029 0.721 -V7O O5 O O 0.000 -12.187 -0.618 -0.507 -V7O O6 O O 0.000 -12.095 0.169 2.119 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -V7O O19 n/a V7 START -V7O V7 O19 O14 . -V7O O17 V7 . . -V7O O18 V7 . . -V7O O14 V7 V5 . -V7O V6 O14 O15 . -V7O O16 V6 . . -V7O O15 V6 . . -V7O V5 O14 O12 . -V7O O13 V5 . . -V7O O12 V5 V4 . -V7O V4 O12 O9 . -V7O O10 V4 . . -V7O O11 V4 . . -V7O O9 V4 V3 . -V7O V3 O9 O4 . -V7O O7 V3 . . -V7O O8 V3 . . -V7O O4 V3 V2 . -V7O V1 O4 O1 . -V7O O3 V1 . . -V7O O2 V1 . . -V7O O1 V1 . . -V7O V2 O4 O6 . -V7O O5 V2 . . -V7O O6 V2 . END +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +V7O V1 V V 0.00 -31.8840 67.5140 18.9100 +V7O V2 V V 0.00 -30.0330 69.0720 17.1260 +V7O V3 V V 0.00 -28.9560 66.3990 18.3650 +V7O V4 V V 0.00 -26.2010 66.5860 20.2260 +V7O V5 V V 0.00 -26.1770 68.3480 22.7240 +V7O V6 V V 0.00 -24.9340 70.7590 21.2790 +V7O V7 V V 0.00 -26.9090 71.3820 23.1760 +V7O O1 O O -2.00 -33.4070 67.9590 18.5150 +V7O O2 O O -2.00 -30.9230 68.5130 19.8990 +V7O O3 O O -2.00 -31.7480 66.9120 20.2990 +V7O O4 O O -2.00 -30.2380 67.6700 18.3590 +V7O O5 O O -2.00 -28.5710 69.6180 17.0580 +V7O O6 O O -2.00 -30.0110 70.5530 17.6660 +V7O O7 O O -2.00 -29.0490 64.8090 18.9640 +V7O O8 O O -2.00 -27.8500 66.5800 17.3030 +V7O O9 O O -2.00 -27.4620 67.0080 18.9970 +V7O O10 O O -2.00 -25.4280 65.3690 19.8150 +V7O O11 O O -2.00 -24.9510 67.0160 19.5570 +V7O O12 O O -2.00 -25.3830 67.3600 21.5700 +V7O O13 O O -2.00 -25.3740 67.9720 23.9750 +V7O O14 O O -2.00 -25.9770 70.0680 22.5510 +V7O O15 O O -2.00 -23.7150 69.9980 21.7140 +V7O O16 O O -2.00 -24.3620 69.9070 20.1470 +V7O O17 O O -2.00 -28.4450 70.7260 22.7480 +V7O O18 O O -2.00 -27.3390 72.1840 22.0330 +V7O O19 O O -2.00 -27.6150 71.6740 24.5200 loop_ _chem_comp_bond.comp_id @@ -88,31 +55,42 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V7O O1 V1 double 1.910 0.020 1.910 0.020 -V7O O2 V1 double 1.910 0.020 1.910 0.020 -V7O O3 V1 double 1.910 0.020 1.910 0.020 -V7O V1 O4 single 1.910 0.020 1.910 0.020 -V7O V2 O4 single 1.910 0.020 1.910 0.020 -V7O O5 V2 double 1.910 0.020 1.910 0.020 -V7O O6 V2 double 1.910 0.020 1.910 0.020 -V7O O4 V3 single 1.910 0.020 1.910 0.020 -V7O O7 V3 double 1.910 0.020 1.910 0.020 -V7O O8 V3 double 1.910 0.020 1.910 0.020 -V7O V3 O9 single 2.004 0.020 2.004 0.020 -V7O O9 V4 single 2.004 0.020 2.004 0.020 -V7O O10 V4 double 1.910 0.020 1.910 0.020 -V7O O11 V4 double 1.910 0.020 1.910 0.020 -V7O V4 O12 single 2.004 0.020 2.004 0.020 -V7O O12 V5 single 2.004 0.020 2.004 0.020 -V7O O13 V5 double 1.910 0.020 1.910 0.020 -V7O V5 O14 single 1.910 0.020 1.910 0.020 -V7O V6 O14 single 1.910 0.020 1.910 0.020 -V7O O15 V6 double 1.910 0.020 1.910 0.020 -V7O O16 V6 double 1.910 0.020 1.910 0.020 -V7O O14 V7 single 1.910 0.020 1.910 0.020 -V7O O17 V7 double 1.910 0.020 1.910 0.020 -V7O O18 V7 double 1.910 0.020 1.910 0.020 -V7O V7 O19 double 1.910 0.020 1.910 0.020 +V7O V1 O1 DOUB 2.110 0.04 2.110 0.04 +V7O V1 O2 DOUB 2.110 0.04 2.110 0.04 +V7O V1 O3 DOUB 2.110 0.04 2.110 0.04 +V7O V1 O4 SING 2.110 0.04 2.110 0.04 +V7O V2 O4 SING 2.110 0.04 2.110 0.04 +V7O V2 O5 DOUB 2.110 0.04 2.110 0.04 +V7O V2 O6 DOUB 2.110 0.04 2.110 0.04 +V7O V3 O4 SING 2.110 0.04 2.110 0.04 +V7O V3 O7 DOUB 2.110 0.04 2.110 0.04 +V7O V3 O8 DOUB 2.110 0.04 2.110 0.04 +V7O V3 O9 SING 2.110 0.04 2.110 0.04 +V7O V4 O9 SING 2.110 0.04 2.110 0.04 +V7O V4 O10 DOUB 2.110 0.04 2.110 0.04 +V7O V4 O11 DOUB 2.110 0.04 2.110 0.04 +V7O V4 O12 SING 2.110 0.04 2.110 0.04 +V7O V5 O12 SING 1.86 0.19 1.86 0.19 +V7O V5 O13 DOUB 1.86 0.19 1.86 0.19 +V7O V5 O14 SING 1.86 0.19 1.86 0.19 +V7O V6 O14 SING 1.86 0.19 1.86 0.19 +V7O V6 O15 DOUB 1.86 0.19 1.86 0.19 +V7O V6 O16 DOUB 1.86 0.19 1.86 0.19 +V7O V7 O14 SING 1.63 0.04 1.63 0.04 +V7O V7 O17 DOUB 1.63 0.04 1.63 0.04 +V7O V7 O18 DOUB 1.63 0.04 1.63 0.04 +V7O V7 O19 DOUB 1.63 0.04 1.63 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V7O acedrg 300 'dictionary generator' +V7O 'acedrg_database' 12 'data source' +V7O rdkit 2019.09.1 'Chemoinformatics tool' +V7O metalCoord 0.1.47 'metal coordination analysis' +V7O servalcat 0.4.88 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -121,86 +99,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V7O O19 V7 O17 109.453 3.000 -V7O O19 V7 O18 109.471 3.000 -V7O O19 V7 O14 109.455 3.000 -V7O O17 V7 O18 109.521 3.000 -V7O O17 V7 O14 109.455 3.000 -V7O O18 V7 O14 109.471 3.000 -V7O V7 O14 V6 120.000 3.000 -V7O V7 O14 V5 120.000 3.000 -V7O V6 O14 V5 120.000 3.000 -V7O O14 V6 O16 120.000 3.000 -V7O O14 V6 O15 120.000 3.000 -V7O O16 V6 O15 120.000 3.000 -V7O O14 V5 O13 109.466 3.000 -V7O O14 V5 O12 109.455 3.000 -V7O O13 V5 O12 109.455 3.000 -V7O V5 O12 V4 120.000 3.000 -V7O O12 V4 O10 109.433 3.000 -V7O O12 V4 O11 109.479 3.000 -V7O O12 V4 O9 109.477 3.000 -V7O O10 V4 O11 109.506 3.000 -V7O O10 V4 O9 109.446 3.000 -V7O O11 V4 O9 109.487 3.000 -V7O V4 O9 V3 120.000 3.000 -V7O O9 V3 O7 109.464 3.000 -V7O O9 V3 O8 109.507 3.000 -V7O O9 V3 O4 109.496 3.000 -V7O O7 V3 O8 109.458 3.000 -V7O O7 V3 O4 109.449 3.000 -V7O O8 V3 O4 109.453 3.000 -V7O V3 O4 V1 120.000 3.000 -V7O V3 O4 V2 120.000 3.000 -V7O V1 O4 V2 120.000 3.000 -V7O O4 V1 O3 109.492 3.000 -V7O O4 V1 O2 109.449 3.000 -V7O O4 V1 O1 109.456 3.000 -V7O O3 V1 O2 109.508 3.000 -V7O O3 V1 O1 109.477 3.000 -V7O O2 V1 O1 109.445 3.000 -V7O O4 V2 O5 120.000 3.000 -V7O O4 V2 O6 120.000 3.000 -V7O O5 V2 O6 120.000 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -V7O var_1 O19 V7 O14 V5 31.978 20.000 1 -V7O var_2 V7 O14 V6 O16 0.000 20.000 1 -V7O var_3 V7 O14 V5 O12 179.993 20.000 1 -V7O var_4 O14 V5 O12 V4 -179.963 20.000 1 -V7O var_5 V5 O12 V4 O9 -179.982 20.000 1 -V7O var_6 O12 V4 O9 V3 180.000 20.000 1 -V7O var_7 V4 O9 V3 O4 179.983 20.000 1 -V7O var_8 O9 V3 O4 V2 -0.636 20.000 1 -V7O var_9 V3 O4 V1 O1 173.514 20.000 1 -V7O var_10 V3 O4 V2 O5 0.000 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -V7O chir_01 V1 O4 O3 O2 both . . . . . -V7O chir_02 V2 . . O4 cross3 O5 O6 . . . -V7O chir_03 V3 O9 O7 O8 both . . . . . -V7O chir_04 V4 O12 O10 O11 both . . . . . -V7O chir_05 V5 O14 O13 O12 both . . . . . -V7O chir_06 V6 . . O16 cross3 O14 O15 . . . -V7O chir_07 V7 O19 O17 O18 both . . . . . +V7O O14 V5 O12 101.532 5.0 +V7O O14 V5 O13 101.535 5.0 +V7O O12 V5 O13 101.535 5.0 +V7O O14 V6 O15 101.535 5.0 +V7O O14 V6 O16 101.532 5.0 +V7O O15 V6 O16 101.535 5.0 +V7O O17 V7 O19 109.435 2.647 +V7O O17 V7 O14 109.435 2.647 +V7O O17 V7 O18 109.435 2.647 +V7O O19 V7 O14 109.435 2.647 +V7O O19 V7 O18 109.435 2.647 +V7O O14 V7 O18 109.435 2.647 diff --git a/v/VVO.cif b/v/VVO.cif index 5ff47d13b0..5fb9c1e9f7 100644 --- a/v/VVO.cif +++ b/v/VVO.cif @@ -7,197 +7,39 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VVO VVO vvo NON-POLYMER 1 1 '.' +VVO VVO oxovanadium(2+) NON-POLYMER 1 0 . data_comp_VVO -_chem_comp.id VVO -_chem_comp.name oxovanadium(2+) -_chem_comp.type NON-POLYMER -_chem_comp.formula "O V" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 2 -_chem_comp.pdbx_initial_date 2017-08-09 -_chem_comp.pdbx_modified_date 2017-09-01 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 66.941 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code VVO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6ALR -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -VVO O1 O1 O O 0 1 N N N N N N 68.962 5.722 78.627 O1 VVO 1 -VVO V1 V1 V V 2 1 N N N N N N 67.154 5.363 78.391 V1 VVO 2 +VVO O1 O O -2.00 68.9620 5.7220 78.6270 +VVO V1 V V 2.00 67.1540 5.3630 78.3910 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -VVO V1 O1 DOUB N N 1 2.19 0.2 2.19 0.2 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -VVO SMILES ACDLabs 12.01 O=[V+2] -VVO InChI InChI 1.03 InChI=1S/O.V/q;+2 -VVO InChIKey InChI 1.03 MHHDXUNFNAZUGB-UHFFFAOYSA-N -VVO SMILES_CANONICAL CACTVS 3.385 O=[V++] -VVO SMILES CACTVS 3.385 O=[V++] -VVO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O=[V+2] -VVO SMILES "OpenEye OEToolkits" 2.0.6 O=[V+2] - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -VVO "SYSTEMATIC NAME" ACDLabs 12.01 oxovanadium(2+) -VVO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 oxidanylidenevanadium(2+) - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -VVO 'Create component' 2017-08-09 RCSB -VVO 'Initial release' 2017-09-06 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -VVO O1 O 3.000 0.000 1 -VVO V1 V 4.500 0.000 2 - -_pdbe_chem_comp_bond_depiction.comp_id VVO -_pdbe_chem_comp_bond_depiction.atom_id_1 V1 -_pdbe_chem_comp_bond_depiction.atom_id_2 O1 -_pdbe_chem_comp_bond_depiction.value_order DOUBLE -_pdbe_chem_comp_bond_depiction.bond_dir NONE -_pdbe_chem_comp_bond_depiction.pdbx_ordinal 1 - -_pdbe_chem_comp_rdkit_properties.comp_id VVO -_pdbe_chem_comp_rdkit_properties.exactmw 65.941 -_pdbe_chem_comp_rdkit_properties.amw 66.941 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 2 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 21.869 -_pdbe_chem_comp_rdkit_properties.tpsa 17.070 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.121 -_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 -_pdbe_chem_comp_rdkit_properties.chi0v 2.252 -_pdbe_chem_comp_rdkit_properties.chi1v 0.753 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 0.855 -_pdbe_chem_comp_rdkit_properties.chi1n 0.183 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.384 -_pdbe_chem_comp_rdkit_properties.kappa1 2.384 -_pdbe_chem_comp_rdkit_properties.kappa2 1.384 -_pdbe_chem_comp_rdkit_properties.kappa3 0.986 -_pdbe_chem_comp_rdkit_properties.Phi 1.651 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -VVO UniChem PDBe VVO -VVO UniChem ChEBI 30046 -VVO UniChem PubChem 34008 -VVO UniChem ACTor 20644-97-7 -VVO UniChem 'Probes And Drugs' PD162532 -VVO UniChem 'EPA CompTox Dashboard' DTXSID30174682 -VVO UniChem BRENDA 107472 - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -VVO O1 0.880 0.000 0.000 ETKDGv3 1 -VVO V1 -0.880 0.000 0.000 ETKDGv3 2 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VVO servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VVO V1 O1 DOUB 1.86 0.19 1.86 0.19 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VVO acedrg 300 'dictionary generator' +VVO 'acedrg_database' 12 'data source' +VVO rdkit 2019.09.1 'Chemoinformatics tool' +VVO metalCoord 0.1.47 'metal coordination analysis' +VVO servalcat 0.4.88 'optimization tool' diff --git a/w/WO3.cif b/w/WO3.cif index b48d7c1822..7b669ef7cc 100644 --- a/w/WO3.cif +++ b/w/WO3.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO3 WO3 'TRI-TUNGSTEN(VI) OXIDE COMPLEX ' NON-POLYMER 16 16 . +WO3 WO3 "TRI-TUNGSTEN(VI) OXIDE COMPLEX" NON-POLYMER 1 0 . data_comp_WO3 loop_ @@ -15,174 +15,67 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO3 O4C O O 0.000 0.000 0.000 0.000 -WO3 WC W W 0.000 -1.993 0.785 0.359 -WO3 O O O 0.000 -1.423 2.472 1.766 -WO3 O1C O O 0.000 -2.770 -0.087 -0.981 -WO3 O2C O O 0.000 -2.100 -0.242 1.808 -WO3 O3C O O2 0.000 -3.764 1.730 0.801 -WO3 WA W W 0.000 -3.428 3.437 1.974 -WO3 O4A O O 0.000 -4.312 1.933 3.296 -WO3 O2A O O 0.000 -2.741 4.236 3.401 -WO3 O1A O O 0.000 -4.931 4.235 1.607 -WO3 O3B O O2 0.000 -1.031 2.201 -0.852 -WO3 WB W W 0.000 -0.551 3.870 0.219 -WO3 O3A O O2 0.000 -2.431 4.668 0.735 -WO3 O1B O O 0.000 -0.311 4.800 -1.215 -WO3 O2B O O 0.000 1.065 3.218 0.687 -WO3 O4B O O 0.000 -0.148 5.530 1.591 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -WO3 O4C n/a WC START -WO3 WC O4C O3B . -WO3 O WC . . -WO3 O1C WC . . -WO3 O2C WC . . -WO3 O3C WC WA . -WO3 WA O3C O1A . -WO3 O4A WA . . -WO3 O2A WA . . -WO3 O1A WA . . -WO3 O3B WC WB . -WO3 WB O3B O4B . -WO3 O3A WB . . -WO3 O1B WB . . -WO3 O2B WB . . -WO3 O4B WB . END -WO3 WA O . ADD -WO3 WA O3A . ADD -WO3 WB O . ADD +WO3 WA W W 0 55.245 33.134 41.671 +WO3 WB W W 0 58.273 34.684 41.652 +WO3 WC W W 0 58.135 31.297 41.691 +WO3 O O O -2 57.209 33.045 42.865 +WO3 O1A O O -2 53.873 34.215 40.205 +WO3 O2A O O -2 54.175 34.442 43.201 +WO3 O3A O O -2 56.279 34.803 40.512 +WO3 O4A O O -2 54.203 31.379 42.687 +WO3 O1B O O -2 59.455 35.934 40.125 +WO3 O2B O O -2 59.662 35.651 43.210 +WO3 O3B O O -2 59.308 32.933 40.578 +WO3 O4B O O -2 57.157 36.402 42.697 +WO3 O1C O O -2 59.163 29.931 40.152 +WO3 O2C O O -2 57.020 29.983 43.214 +WO3 O3C O O -2 56.138 31.335 40.550 +WO3 O4C O O -2 60.046 32.173 42.623 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO3 O1A WA double 2.040 0.020 2.040 0.020 -WO3 WA O3A double 2.135 0.020 2.135 0.020 -WO3 WA O3C double 2.135 0.020 2.135 0.020 -WO3 O4A WA double 2.040 0.020 2.040 0.020 -WO3 WA O double 2.040 0.020 2.040 0.020 -WO3 O2A WA double 2.040 0.020 2.040 0.020 -WO3 O1B WB double 2.040 0.020 2.040 0.020 -WO3 WB O3B double 2.135 0.020 2.135 0.020 -WO3 O3A WB double 2.135 0.020 2.135 0.020 -WO3 O4B WB double 2.040 0.020 2.040 0.020 -WO3 WB O double 2.040 0.020 2.040 0.020 -WO3 O2B WB double 2.040 0.020 2.040 0.020 -WO3 O1C WC double 2.040 0.020 2.040 0.020 -WO3 O3B WC double 2.135 0.020 2.135 0.020 -WO3 O3C WC double 2.135 0.020 2.135 0.020 -WO3 WC O4C double 2.040 0.020 2.040 0.020 -WO3 O WC double 2.040 0.020 2.040 0.020 -WO3 O2C WC double 2.040 0.020 2.040 0.020 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -WO3 O4C WC O 90.000 3.000 -WO3 O4C WC O1C 90.000 3.000 -WO3 O4C WC O2C 90.000 3.000 -WO3 O4C WC O3C 180.000 3.000 -WO3 O4C WC O3B 90.000 3.000 -WO3 O WC O1C 144.000 3.000 -WO3 O WC O2C 72.000 3.000 -WO3 O1C WC O2C 144.000 3.000 -WO3 O WC O3C 90.000 3.000 -WO3 O1C WC O3C 90.000 3.000 -WO3 O2C WC O3C 90.000 3.000 -WO3 O WC O3B 72.000 3.000 -WO3 O1C WC O3B 72.000 3.000 -WO3 O2C WC O3B 144.000 3.000 -WO3 O3C WC O3B 90.000 3.000 -WO3 WC O WA 120.000 3.000 -WO3 WC O WB 120.000 3.000 -WO3 WA O WB 120.000 3.000 -WO3 WC O3C WA 120.000 3.000 -WO3 O3C WA O4A 90.000 3.000 -WO3 O3C WA O2A 180.000 3.000 -WO3 O3C WA O1A 90.000 3.000 -WO3 O3C WA O 90.000 3.000 -WO3 O3C WA O3A 90.000 3.000 -WO3 O4A WA O2A 90.000 3.000 -WO3 O4A WA O1A 90.000 3.000 -WO3 O2A WA O1A 90.000 3.000 -WO3 O WA O3A 90.000 3.000 -WO3 O4A WA O 90.000 3.000 -WO3 O2A WA O 90.000 3.000 -WO3 O1A WA O 180.000 3.000 -WO3 O4A WA O3A 180.000 3.000 -WO3 O2A WA O3A 90.000 3.000 -WO3 O1A WA O3A 90.000 3.000 -WO3 WC O3B WB 120.000 3.000 -WO3 O3B WB O3A 90.000 3.000 -WO3 O3B WB O1B 90.000 3.000 -WO3 O3B WB O2B 90.000 3.000 -WO3 O3B WB O4B 180.000 3.000 -WO3 O3B WB O 90.000 3.000 -WO3 O3A WB O1B 90.000 3.000 -WO3 O3A WB O2B 180.000 3.000 -WO3 O1B WB O2B 90.000 3.000 -WO3 O3A WB O4B 90.000 3.000 -WO3 O1B WB O4B 90.000 3.000 -WO3 O2B WB O4B 90.000 3.000 -WO3 O3A WB O 90.000 3.000 -WO3 O1B WB O 180.000 3.000 -WO3 O2B WB O 90.000 3.000 -WO3 O4B WB O 90.000 3.000 -WO3 WB O3A WA 120.000 3.000 +WO3 WA O1A DOUB 2.28 0.2 2.28 0.2 +WO3 WA O3A DOUB 2.28 0.2 2.28 0.2 +WO3 WA O3C DOUB 2.300 0.04 2.300 0.04 +WO3 WA O4A DOUB 2.28 0.2 2.28 0.2 +WO3 WA O DOUB 2.300 0.04 2.300 0.04 +WO3 WA O2A DOUB 2.28 0.2 2.28 0.2 +WO3 WB O1B DOUB 2.300 0.04 2.300 0.04 +WO3 WB O3B DOUB 2.300 0.04 2.300 0.04 +WO3 WB O3A DOUB 2.300 0.04 2.300 0.04 +WO3 WB O4B DOUB 2.300 0.04 2.300 0.04 +WO3 WB O DOUB 2.300 0.04 2.300 0.04 +WO3 WB O2B DOUB 2.300 0.04 2.300 0.04 +WO3 WC O1C DOUB 2.300 0.04 2.300 0.04 +WO3 WC O3B DOUB 2.300 0.04 2.300 0.04 +WO3 WC O3C DOUB 2.300 0.04 2.300 0.04 +WO3 WC O4C DOUB 2.300 0.04 2.300 0.04 +WO3 WC O DOUB 2.300 0.04 2.300 0.04 +WO3 WC O2C DOUB 2.300 0.04 2.300 0.04 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -WO3 var_1 WA O WC O3B 0.000 20.000 1 -WO3 var_2 WA O3C WC O 0.000 20.000 1 -WO3 var_3 WC O3C WA O4A 0.000 20.000 1 -WO3 var_4 WC O WA O3A 0.000 20.000 1 -WO3 var_5 WB O3A WA O 0.000 20.000 1 -WO3 var_6 WB O3B WC O 0.000 20.000 1 -WO3 var_7 WC O3B WB O3A 0.000 20.000 1 -WO3 var_8 WC O WB O3B 0.000 20.000 1 -WO3 var_9 WA O3A WB O3B 0.000 20.000 1 +_acedrg_chem_comp_description_generator.comp_id +_acedrg_chem_comp_description_generator.program_name +_acedrg_chem_comp_description_generator.program_version +_acedrg_chem_comp_description_generator.descriptor +WO3 acedrg 300 "dictionary generator" +WO3 acedrg_database 12 "data source" loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -WO3 chir_01 O WA WB WC positiv . . . . . -WO3 chir_02 WA O4A O3A O3C cross4 O O2A O1A . . -WO3 chir_03 WB O3B O4B O3A cross4 O1B O2B O . . -WO3 chir_04 WC O4C O3C O cross5 O2C . O1C O3B . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO3 servalcat 0.4.88 'optimization tool' +WO3 metalCoord 0.1.47 'metal coordination analysis' diff --git a/y/YPT.cif b/y/YPT.cif index 2a248d348f..4d7a3a1909 100644 --- a/y/YPT.cif +++ b/y/YPT.cif @@ -7,45 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -YPT YPT 'cis-diamino(diiodo)platinum ' NON-POLYMER 9 5 . +YPT YPT cis-diamino(diiodo)platinum NON-POLYMER 8 4 . data_comp_YPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YPT PT2 PT PT 2 -11.976 -12.522 -7.520 -YPT I1 I I -1.000 -12.862 -10.547 -6.286 -YPT I2 I I -1.000 -12.175 -13.800 -5.617 -YPT N3 N NT2 0.000 -11.027 -14.431 -8.754 -YPT H1 H H 0.000 -10.823 -14.153 -9.693 -YPT H2 H H 0.000 -10.186 -14.733 -8.306 -YPT N1 N NT2 0.000 0.840 0.394 0.783 -YPT H3 H H 0.000 0.798 0.912 0.198 -YPT H4 H H 0.000 0.335 0.768 0.278 +YPT PT2 PT2 PT PT 4.00 -8.424 -9.041 -5.013 +YPT I1 I1 I I -1 -11.015 -9.754 -3.845 +YPT I2 I2 I I -1 -10.208 -10.614 -6.724 +YPT N3 N3 N N -1 -8.070 -11.322 -4.908 +YPT N1 N1 N N -1 -7.093 -7.157 -4.890 +YPT H1 H1 H H 0 -8.756 -11.710 -4.492 +YPT H2 H2 H H 0 -7.328 -11.486 -4.441 +YPT H3 H3 H H 0 -7.550 -6.496 -4.503 +YPT H4 H4 H H 0 -6.375 -7.332 -4.392 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YPT I1 I +YPT I2 I +YPT N3 N(H)2 +YPT N1 N(H)2 +YPT H1 H(NH) +YPT H2 H(NH) +YPT H3 H(NH) +YPT H4 H(NH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YPT PT2 I2 SING 2.619 0.020 2.619 0.020 -YPT PT2 N3 SING 2.027 0.020 2.027 0.020 -YPT PT2 I1 SING 2.619 0.020 2.619 0.020 -YPT N3 H1 SING 1.036 0.016 0.892 0.020 -YPT N3 H2 SING 1.036 0.016 0.892 0.020 -YPT PT2 N1 SING 2.027 0.020 2.027 0.020 -YPT N1 H3 SING 1.036 0.016 0.892 0.020 -YPT N1 H4 SING 1.036 0.016 0.892 0.020 +YPT PT2 I2 SING n 2.930 0.04 2.930 0.04 +YPT PT2 N3 SING n 2.310 0.04 2.310 0.04 +YPT PT2 I1 SING n 2.930 0.04 2.930 0.04 +YPT PT2 N1 SING n 2.310 0.04 2.310 0.04 +YPT N3 H1 SINGLE n 1.013 0.0120 0.892 0.0200 +YPT N3 H2 SINGLE n 1.013 0.0120 0.892 0.0200 +YPT N1 H3 SINGLE n 1.013 0.0120 0.892 0.0200 +YPT N1 H4 SINGLE n 1.013 0.0120 0.892 0.0200 loop_ _chem_comp_angle.comp_id @@ -54,34 +69,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YPT I2 PT2 N3 90.000 3.00 -YPT I2 PT2 N3 180.000 3.00 -YPT I2 PT2 I1 90.000 3.00 -YPT I2 PT2 N1 90.000 3.00 -YPT I2 PT2 N1 180.000 3.00 -YPT N3 PT2 I1 90.000 3.00 -YPT N3 PT2 I1 180.000 3.00 -YPT N3 PT2 N1 90.000 3.00 -YPT I1 PT2 N1 90.000 3.00 -YPT I1 PT2 N1 180.000 3.00 -YPT PT2 N3 H1 121.805 3.00 -YPT PT2 N3 H2 121.805 3.00 -YPT H1 N3 H2 116.390 3.00 -YPT PT2 N1 H3 121.805 3.00 -YPT PT2 N1 H4 121.805 3.00 -YPT H3 N1 H4 116.390 3.00 +YPT PT2 N3 H1 109.47 5.0 +YPT PT2 N3 H2 109.47 5.0 +YPT PT2 N1 H3 109.47 5.0 +YPT PT2 N1 H4 109.47 5.0 +YPT H1 N3 H2 108.363 3.00 +YPT H3 N1 H4 108.363 3.00 loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -YPT other_tor_1 I2 PT2 N3 H1 90.000 10.00 1 -YPT other_tor_2 I2 PT2 N3 H2 -90.000 10.00 1 -YPT other_tor_3 I2 PT2 N1 H3 90.000 10.00 1 -YPT other_tor_4 I2 PT2 N1 H4 -90.000 10.00 1 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YPT acedrg 300 "dictionary generator" +YPT acedrg_database 12 "data source" +YPT rdkit 2019.09.1 "Chemoinformatics tool" +YPT servalcat 0.4.88 'optimization tool' diff --git a/z/ZRC.cif b/z/ZRC.cif index a954620ec0..81c0f8d7c8 100644 --- a/z/ZRC.cif +++ b/z/ZRC.cif @@ -7,39 +7,40 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZRC ZRC 'OXO ZIRCONIUM(IV) CLUSTER ' NON-POLYMER 21 21 . +ZRC ZRC "OXO ZIRCONIUM(IV) CLUSTER" NON-POLYMER 18 18 . data_comp_ZRC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZRC OB3 O O -1.000 0.000 0.000 0.000 -ZRC ZR3 ZR ZR 0.000 10.528 50.772 -13.558 -ZRC O3A O O -1.000 10.254 52.328 -11.869 -ZRC O3B O O -1.000 8.403 50.337 -13.570 -ZRC O23 O O2 0.000 9.897 49.357 -15.358 -ZRC O31 O O2 0.000 12.408 51.542 -12.396 -ZRC OP3 O O2 0.000 10.676 52.565 -14.838 -ZRC P P P 0.000 11.792 52.788 -15.807 -ZRC OP4 O O 0.000 11.620 54.111 -16.445 -ZRC OP2 O O2 0.000 11.763 51.718 -16.845 -ZRC OP1 O O2 0.000 13.104 52.745 -15.093 -ZRC O00 O O 1.000 12.261 49.790 -14.389 -ZRC ZR2 ZR ZR 0.000 11.869 49.473 -16.501 -ZRC O12 O O2 0.000 14.116 49.710 -16.073 -ZRC O2B O O -1.000 13.446 49.530 -18.139 -ZRC OB2 O O -1.000 12.080 47.377 -16.455 -ZRC O2A O O -1.000 9.957 49.610 -17.682 -ZRC ZR1 ZR ZR 0.000 13.937 50.981 -14.052 -ZRC O1A O O -1.000 15.930 51.266 -14.859 -ZRC O1B O O -1.000 14.775 52.553 -12.900 -ZRC OB1 O O -1.000 0.000 0.000 0.000 +ZRC ZR1 ZR1 ZR ZR 13.00 11.711 35.580 -13.656 +ZRC ZR2 ZR2 ZR ZR 13.00 11.703 39.763 -15.414 +ZRC ZR3 ZR3 ZR ZR 13.00 10.679 35.484 -14.305 +ZRC OP1 OP1 O OP -1 11.580 37.741 -12.552 +ZRC O1A O1A O O -2 13.177 37.506 -13.444 +ZRC O1B O1B O O -2 13.177 37.506 -13.444 +ZRC OP2 OP2 O OP -1 10.415 39.816 -13.354 +ZRC O2A O2A O O -2 12.187 42.087 -15.933 +ZRC O2B O2B O O -2 11.909 42.086 -14.731 +ZRC OB2 OB2 O O -2 11.679 42.193 -15.408 +ZRC OP3 OP3 O OP -1 9.473 37.555 -13.906 +ZRC O3A O3A O O -2 8.439 35.714 -13.393 +ZRC O3B O3B O O -2 8.443 35.831 -13.420 +ZRC O12 O12 O O -2 12.523 37.556 -14.814 +ZRC O23 O23 O O -2 11.110 37.424 -15.703 +ZRC O31 O31 O O -2 9.963 35.309 -11.990 +ZRC O00 O00 O O -2 11.871 37.341 -15.323 +ZRC P P P P 0 10.211 38.381 -12.840 +ZRC OP4 OP4 O O 0 9.378 38.413 -11.548 +ZRC OB1 OB1 O O -2 12.595 33.468 -12.843 +ZRC OB3 OB3 O O -2 10.153 33.133 -14.623 loop_ _chem_comp_tree.comp_id @@ -49,65 +50,89 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type ZRC OB3 n/a ZR3 START ZRC ZR3 OB3 O00 . -ZRC O3A ZR3 . . -ZRC O3B ZR3 . . -ZRC O23 ZR3 . . -ZRC O31 ZR3 . . -ZRC OP3 ZR3 P . -ZRC P OP3 OP1 . -ZRC OP4 P . . -ZRC OP2 P . . -ZRC OP1 P . . +ZRC O3A ZR3 . . +ZRC O3B ZR3 . . +ZRC O23 ZR3 . . +ZRC O31 ZR3 . . +ZRC OP3 ZR3 P . +ZRC P OP3 OP1 . +ZRC OP4 P . . +ZRC OP2 P . . +ZRC OP1 P . . ZRC O00 ZR3 ZR1 . ZRC ZR2 O00 O2A . -ZRC O12 ZR2 . . -ZRC O2B ZR2 . . -ZRC OB2 ZR2 . . -ZRC O2A ZR2 . . +ZRC O12 ZR2 . . +ZRC O2B ZR2 . . +ZRC OB2 ZR2 . . +ZRC O2A ZR2 . . ZRC ZR1 O00 OB1 . -ZRC O1A ZR1 . . -ZRC O1B ZR1 . . -ZRC OB1 ZR1 . END -ZRC ZR1 OP1 . ADD -ZRC ZR1 O12 . ADD -ZRC ZR1 O31 . ADD -ZRC ZR2 OP2 . ADD -ZRC ZR2 O23 . ADD +ZRC O1A ZR1 . . +ZRC O1B ZR1 . . +ZRC OB1 ZR1 . END +ZRC ZR1 OP1 . ADD +ZRC ZR1 O12 . ADD +ZRC ZR1 O31 . ADD +ZRC ZR2 OP2 . ADD +ZRC ZR2 O23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZRC OP1 O(PO3) +ZRC O1A O +ZRC O1B O +ZRC OP2 O(PO3) +ZRC O2A O +ZRC O2B O +ZRC OB2 O +ZRC OP3 O(PO3) +ZRC O3A O +ZRC O3B O +ZRC O12 O +ZRC O23 O +ZRC O31 O +ZRC O00 O +ZRC P P(O)4 +ZRC OP4 O(PO3) +ZRC OB1 O +ZRC OB3 O loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZRC ZR1 OP1 single 2.211 0.020 2.211 0.020 -ZRC O1A ZR1 single 2.169 0.020 2.169 0.020 -ZRC O1B ZR1 single 2.121 0.020 2.121 0.020 -ZRC ZR1 O12 single 2.394 0.020 2.394 0.020 -ZRC ZR1 O31 single 2.323 0.020 2.323 0.020 -ZRC ZR1 O00 single 2.084 0.020 2.084 0.020 -ZRC OB1 ZR1 single 1.800 0.020 1.800 0.020 -ZRC OP1 P single 1.610 0.020 1.610 0.020 -ZRC ZR2 OP2 single 2.274 0.020 2.274 0.020 -ZRC O2A ZR2 single 2.252 0.020 2.252 0.020 -ZRC O2B ZR2 single 2.274 0.020 2.274 0.020 -ZRC OB2 ZR2 single 2.107 0.020 2.107 0.020 -ZRC O12 ZR2 single 2.300 0.020 2.300 0.020 -ZRC ZR2 O23 single 2.282 0.020 2.282 0.020 -ZRC ZR2 O00 single 2.171 0.020 2.171 0.020 -ZRC OP2 P single 1.610 0.020 1.610 0.020 -ZRC OP3 ZR3 single 2.208 0.020 2.208 0.020 -ZRC O3A ZR3 single 2.313 0.020 2.313 0.020 -ZRC O3B ZR3 single 2.169 0.020 2.169 0.020 -ZRC O23 ZR3 single 2.375 0.020 2.375 0.020 -ZRC O31 ZR3 single 2.340 0.020 2.340 0.020 -ZRC O00 ZR3 single 2.158 0.020 2.158 0.020 -ZRC ZR3 OB3 single 1.800 0.020 1.800 0.020 -ZRC P OP3 single 1.610 0.020 1.610 0.020 -ZRC OP4 P double 1.480 0.020 1.480 0.020 +ZRC ZR1 OP1 SING n 2.430 0.04 2.430 0.04 +ZRC ZR1 O1A SING n 2.430 0.04 2.430 0.04 +ZRC ZR1 O1B SING n 2.430 0.04 2.430 0.04 +ZRC ZR1 O12 SING n 2.430 0.04 2.430 0.04 +ZRC ZR1 O31 SING n 2.430 0.04 2.430 0.04 +ZRC ZR1 O00 SING n 2.430 0.04 2.430 0.04 +ZRC ZR1 OB1 SING n 2.430 0.04 2.430 0.04 +ZRC ZR2 OP2 SING n 2.430 0.04 2.430 0.04 +ZRC ZR2 O2A SING n 2.430 0.04 2.430 0.04 +ZRC ZR2 O2B SING n 2.430 0.04 2.430 0.04 +ZRC ZR2 OB2 SING n 2.430 0.04 2.430 0.04 +ZRC ZR2 O12 SING n 2.430 0.04 2.430 0.04 +ZRC ZR2 O23 SING n 2.430 0.04 2.430 0.04 +ZRC ZR2 O00 SING n 2.430 0.04 2.430 0.04 +ZRC ZR3 OP3 SING n 2.430 0.04 2.430 0.04 +ZRC ZR3 O3A SING n 2.430 0.04 2.430 0.04 +ZRC ZR3 O3B SING n 2.430 0.04 2.430 0.04 +ZRC ZR3 O23 SING n 2.430 0.04 2.430 0.04 +ZRC ZR3 O31 SING n 2.430 0.04 2.430 0.04 +ZRC ZR3 O00 SING n 2.430 0.04 2.430 0.04 +ZRC ZR3 OB3 SING n 2.430 0.04 2.430 0.04 +ZRC OP1 P SINGLE n 1.538 0.0200 1.538 0.0200 +ZRC OP2 P SINGLE n 1.538 0.0200 1.538 0.0200 +ZRC OP3 P SINGLE n 1.538 0.0200 1.538 0.0200 +ZRC P OP4 DOUBLE n 1.538 0.0200 1.538 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,110 +141,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZRC OB3 ZR3 O3A 115.425 3.000 -ZRC OB3 ZR3 O3B 67.603 3.000 -ZRC OB3 ZR3 O23 64.857 3.000 -ZRC OB3 ZR3 O31 110.113 3.000 -ZRC OB3 ZR3 OP3 158.294 3.000 -ZRC OB3 ZR3 O00 79.869 3.000 -ZRC O3A ZR3 O3B 91.312 3.000 -ZRC O3A ZR3 O23 157.349 3.000 -ZRC O3B ZR3 O23 67.421 3.000 -ZRC O3A ZR3 O31 60.741 3.000 -ZRC O3B ZR3 O31 148.834 3.000 -ZRC O23 ZR3 O31 141.789 3.000 -ZRC O3A ZR3 OP3 83.394 3.000 -ZRC O3B ZR3 OP3 103.021 3.000 -ZRC O23 ZR3 OP3 93.570 3.000 -ZRC O31 ZR3 OP3 88.098 3.000 -ZRC O3A ZR3 O00 133.033 3.000 -ZRC O3B ZR3 O00 133.888 3.000 -ZRC O23 ZR3 O00 69.539 3.000 -ZRC O31 ZR3 O00 72.294 3.000 -ZRC OP3 ZR3 O00 95.305 3.000 -ZRC ZR3 O23 ZR2 120.000 3.000 -ZRC ZR3 O31 ZR1 120.000 3.000 -ZRC ZR3 OP3 P 120.000 3.000 -ZRC OP3 P OP4 109.500 3.000 -ZRC OP3 P OP2 102.600 3.000 -ZRC OP3 P OP1 102.600 3.000 -ZRC OP4 P OP2 109.500 3.000 -ZRC OP4 P OP1 109.500 3.000 -ZRC OP2 P OP1 102.600 3.000 -ZRC P OP2 ZR2 120.000 3.000 -ZRC P OP1 ZR1 120.000 3.000 -ZRC ZR3 O00 ZR2 120.000 3.000 -ZRC ZR3 O00 ZR1 120.000 3.000 -ZRC ZR2 O00 ZR1 120.000 3.000 -ZRC O00 ZR2 O12 60.000 3.000 -ZRC O00 ZR2 O2B 120.000 3.000 -ZRC O00 ZR2 OB2 90.000 3.000 -ZRC O00 ZR2 O2A 120.000 3.000 -ZRC O00 ZR2 OP2 90.000 3.000 -ZRC O00 ZR2 O23 60.000 3.000 -ZRC O12 ZR2 O2B 60.000 3.000 -ZRC O12 ZR2 OB2 90.000 3.000 -ZRC O2B ZR2 OB2 90.000 3.000 -ZRC O12 ZR2 O2A 180.000 3.000 -ZRC O2B ZR2 O2A 120.000 3.000 -ZRC OB2 ZR2 O2A 90.000 3.000 -ZRC OP2 ZR2 O23 90.000 3.000 -ZRC O12 ZR2 OP2 90.000 3.000 -ZRC O2B ZR2 OP2 90.000 3.000 -ZRC OB2 ZR2 OP2 180.000 3.000 -ZRC O2A ZR2 OP2 90.000 3.000 -ZRC O12 ZR2 O23 120.000 3.000 -ZRC O2B ZR2 O23 180.000 3.000 -ZRC OB2 ZR2 O23 90.000 3.000 -ZRC O2A ZR2 O23 60.000 3.000 -ZRC ZR2 O12 ZR1 120.000 3.000 -ZRC O00 ZR1 O1A 138.944 3.000 -ZRC O00 ZR1 O1B 146.013 3.000 -ZRC O00 ZR1 OB1 45.867 3.000 -ZRC O00 ZR1 OP1 94.407 3.000 -ZRC O00 ZR1 O12 67.675 3.000 -ZRC O00 ZR1 O31 73.970 3.000 -ZRC O1A ZR1 O1B 75.031 3.000 -ZRC O1A ZR1 OB1 116.889 3.000 -ZRC O1B ZR1 OB1 130.686 3.000 -ZRC OP1 ZR1 O12 93.111 3.000 -ZRC OP1 ZR1 O31 83.972 3.000 -ZRC O12 ZR1 O31 141.195 3.000 -ZRC O1A ZR1 OP1 93.794 3.000 -ZRC O1B ZR1 OP1 79.241 3.000 -ZRC OB1 ZR1 OP1 140.233 3.000 -ZRC O1A ZR1 O12 71.759 3.000 -ZRC O1B ZR1 O12 145.310 3.000 -ZRC OB1 ZR1 O12 74.993 3.000 -ZRC O1A ZR1 O31 146.972 3.000 -ZRC O1B ZR1 O31 72.176 3.000 -ZRC OB1 ZR1 O31 82.773 3.000 - -loop_ -_chem_comp_tor.comp_id -_chem_comp_tor.id -_chem_comp_tor.atom_id_1 -_chem_comp_tor.atom_id_2 -_chem_comp_tor.atom_id_3 -_chem_comp_tor.atom_id_4 -_chem_comp_tor.value_angle -_chem_comp_tor.value_angle_esd -_chem_comp_tor.period -ZRC var_1 OB3 ZR3 O23 ZR2 -116.104 20.000 1 -ZRC var_2 OB3 ZR3 O31 ZR1 92.948 20.000 1 -ZRC var_3 OB3 ZR3 OP3 P -79.534 20.000 1 -ZRC var_4 ZR3 OP3 P OP1 -57.018 20.000 1 -ZRC var_5 OP3 P OP2 ZR2 -57.113 20.000 1 -ZRC var_6 OP3 P OP1 ZR1 63.622 20.000 1 -ZRC var_7 OB3 ZR3 O00 ZR1 -140.190 20.000 1 -ZRC var_8 ZR3 O00 ZR2 OP2 0.000 20.000 1 -ZRC var_9 P OP2 ZR2 O00 0.000 20.000 1 -ZRC var_10 ZR3 O23 ZR2 O12 0.000 20.000 1 -ZRC var_11 ZR1 O12 ZR2 O23 0.000 20.000 1 -ZRC var_12 ZR3 O00 ZR1 OB1 120.617 20.000 1 -ZRC var_13 O00 ZR1 OP1 P -3.582 20.000 1 -ZRC var_14 O00 ZR1 O12 ZR2 26.154 20.000 1 -ZRC var_15 O00 ZR1 O31 ZR3 -21.817 20.000 1 +ZRC ZR1 OP1 P 109.47 5.0 +ZRC ZR2 OP2 P 109.47 5.0 +ZRC ZR3 OP3 P 109.47 5.0 +ZRC OP1 P OP2 109.433 3.00 +ZRC OP1 P OP3 109.433 3.00 +ZRC OP1 P OP4 109.433 3.00 +ZRC OP2 P OP3 109.433 3.00 +ZRC OP2 P OP4 109.433 3.00 +ZRC OP3 P OP4 109.433 3.00 loop_ _chem_comp_chir.comp_id @@ -229,10 +159,14 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -ZRC chir_01 O00 ZR1 ZR2 ZR3 positiv . . . . . -ZRC chir_02 ZR2 OB2 OP2 O12 cross6 O00 O23 O2A . O2B +ZRC chir_1 P OP1 OP2 OP3 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZRC acedrg 300 "dictionary generator" +ZRC acedrg_database 12 "data source" +ZRC rdkit 2019.09.1 "Chemoinformatics tool" +ZRC servalcat 0.4.88 'optimization tool' From da4d2eee90bc0923365b1765917a359521602a8b Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Tue, 1 Oct 2024 09:21:58 +0900 Subject: [PATCH 03/11] added previously not-updated cases --- 1/1RF.cif | 294 ++++---- 2/2PT.cif | 831 ++++++++++++---------- 8/830.cif | 620 ++++++++++------- a/AAS.cif | 379 +++++----- a/AC9.cif | 597 ++++++++-------- b/B15.cif | 733 +++++++++++--------- b/B17.cif | 721 ++++++++++--------- b/B69.cif | 723 ++++++++++--------- b/B70.cif | 569 ++++++++------- b/BE7.cif | 232 ++++--- b/BPT.cif | 440 ++++++------ h/HDM.cif | 1228 +++++++++++++++++--------------- h/HES.cif | 1139 ++++++++++++++++-------------- h/HGT.cif | 493 +++++++------ p/PC3.cif | 1201 +++++++++++++++++--------------- p/PL1.cif | 1996 +++++++++++++++++++++++++++++------------------------ p/PT2.cif | 522 ++++++++------ 17 files changed, 6935 insertions(+), 5783 deletions(-) diff --git a/1/1RF.cif b/1/1RF.cif index 7e1747f52b..a465a5ae67 100644 --- a/1/1RF.cif +++ b/1/1RF.cif @@ -7,43 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1RF 1RF 'vanadium(5+)hydroxide2-(2-hydroxyeth' NON-POLYMER 25 12 . +1RF 1RF "vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1:4:1)" NON-POLYMER 24 11 . data_comp_1RF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1RF O6 O OH1 0.000 2.129 -0.989 -1.684 -1RF H13 H H 0.000 2.975 -1.431 -1.835 -1RF V2 V V 0.000 1.995 -0.170 -0.042 -1RF O3 O OH1 0.000 2.519 1.583 0.157 -1RF H10 H H 0.000 3.449 1.690 0.399 -1RF O4 O OH1 0.000 3.699 -0.726 0.374 -1RF H11 H H 0.000 4.379 -0.397 -0.230 -1RF O7 O OH1 0.000 1.339 -1.103 1.401 -1RF H12 H H 0.000 0.380 -1.035 1.510 -1RF O1 O O2 0.000 0.292 0.387 -0.458 -1RF C1 C CH2 0.000 -0.341 1.144 0.576 -1RF H1 H H 0.000 0.248 2.038 0.784 -1RF H2 H H 0.000 -0.412 0.538 1.479 -1RF C2 C CH2 0.000 -1.745 1.551 0.123 -1RF H3 H H 0.000 -2.193 2.203 0.873 -1RF H4 H H 0.000 -1.680 2.082 -0.827 -1RF O8 O O2 0.000 -2.551 0.383 -0.037 -1RF C3 C CH2 0.000 -3.889 0.654 -0.460 -1RF H5 H H 0.000 -3.869 1.166 -1.422 -1RF H6 H H 0.000 -4.382 1.286 0.278 -1RF C4 C CH2 0.000 -4.657 -0.663 -0.598 -1RF H7 H H 0.000 -5.648 -0.464 -1.005 -1RF H8 H H 0.000 -4.116 -1.330 -1.269 -1RF O9 O OH1 0.000 -4.783 -1.277 0.686 -1RF H9 H H 0.000 -5.261 -2.118 0.674 +1RF V2 V2 V V 5.00 -5.536 52.110 -24.685 +1RF C1 C1 C CH2 0 -5.332 53.115 -27.474 +1RF C2 C2 C CH2 0 -6.125 54.129 -26.744 +1RF C3 C3 C CH2 0 -6.445 56.582 -26.936 +1RF C4 C4 C CH2 0 -7.528 57.311 -27.656 +1RF O9 O9 O OH1 0 -7.909 58.501 -26.985 +1RF O8 O8 O O2 0 -6.252 55.306 -27.536 +1RF O1 O1 O OC -1 -5.621 51.900 -26.788 +1RF O3 O3 O O -1 -7.460 52.603 -23.968 +1RF O4 O4 O O -1 -5.475 51.336 -22.723 +1RF O7 O7 O O -1 -6.266 50.154 -24.991 +1RF O6 O6 O O -1 -4.980 53.652 -23.356 +1RF H1 H1 H H 0 -4.370 53.289 -27.439 +1RF H2 H2 H H 0 -5.593 53.031 -28.413 +1RF H3 H3 H H 0 -7.019 53.778 -26.531 +1RF H4 H4 H H 0 -5.663 54.332 -25.899 +1RF H5 H5 H H 0 -5.609 57.097 -26.986 +1RF H6 H6 H H 0 -6.687 56.485 -25.987 +1RF H7 H7 H H 0 -8.310 56.725 -27.738 +1RF H8 H8 H H 0 -7.219 57.537 -28.558 +1RF H9 H9 H H 0 -8.524 58.881 -27.424 +1RF H10 H10 H H 0 -8.060 52.297 -24.512 +1RF H11 H11 H H 0 -6.253 51.019 -22.512 +1RF H12 H12 H H 0 -7.119 50.183 -25.139 +1RF H13 H13 H H 0 -5.687 54.084 -23.102 loop_ _chem_comp_tree.comp_id @@ -51,65 +52,95 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -1RF O6 n/a V2 START -1RF H13 O6 . . -1RF V2 O6 O1 . -1RF O3 V2 H10 . -1RF H10 O3 . . -1RF O4 V2 H11 . -1RF H11 O4 . . -1RF O7 V2 H12 . -1RF H12 O7 . . -1RF O1 V2 C1 . -1RF C1 O1 C2 . -1RF H1 C1 . . -1RF H2 C1 . . -1RF C2 C1 O8 . -1RF H3 C2 . . -1RF H4 C2 . . -1RF O8 C2 C3 . -1RF C3 O8 C4 . -1RF H5 C3 . . -1RF H6 C3 . . -1RF C4 C3 O9 . -1RF H7 C4 . . -1RF H8 C4 . . -1RF O9 C4 H9 . -1RF H9 O9 . END +1RF O6 n/a V2 START +1RF H13 O6 . . +1RF V2 O6 O1 . +1RF O3 V2 H10 . +1RF H10 O3 . . +1RF O4 V2 H11 . +1RF H11 O4 . . +1RF O7 V2 H12 . +1RF H12 O7 . . +1RF O1 V2 C1 . +1RF C1 O1 C2 . +1RF H1 C1 . . +1RF H2 C1 . . +1RF C2 C1 O8 . +1RF H3 C2 . . +1RF H4 C2 . . +1RF O8 C2 C3 . +1RF C3 O8 C4 . +1RF H5 C3 . . +1RF H6 C3 . . +1RF C4 C3 O9 . +1RF H7 C4 . . +1RF H8 C4 . . +1RF O9 C4 H9 . +1RF H9 O9 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +1RF C1 C(CHHO)(H)2(O) +1RF C2 C(CHHO)(OC)(H)2 +1RF C3 C(CHHO)(OC)(H)2 +1RF C4 C(CHHO)(OH)(H)2 +1RF O9 O(CCHH)(H) +1RF O8 O(CCHH)2 +1RF O1 O(CCHH) +1RF O3 O(H) +1RF O4 O(H) +1RF O7 O(H) +1RF O6 O(H) +1RF H1 H(CCHO) +1RF H2 H(CCHO) +1RF H3 H(CCHO) +1RF H4 H(CCHO) +1RF H5 H(CCHO) +1RF H6 H(CCHO) +1RF H7 H(CCHO) +1RF H8 H(CCHO) +1RF H9 H(OC) +1RF H10 H(O) +1RF H11 H(O) +1RF H12 H(O) +1RF H13 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1RF C2 C1 single 1.524 0.020 1.524 0.020 -1RF C1 O1 single 1.426 0.020 1.426 0.020 -1RF H1 C1 single 1.089 0.010 0.989 0.005 -1RF H2 C1 single 1.089 0.010 0.989 0.005 -1RF O8 C2 single 1.426 0.020 1.426 0.020 -1RF H3 C2 single 1.089 0.010 0.989 0.005 -1RF H4 C2 single 1.089 0.010 0.989 0.005 -1RF C4 C3 single 1.524 0.020 1.524 0.020 -1RF C3 O8 single 1.426 0.020 1.426 0.020 -1RF H5 C3 single 1.089 0.010 0.989 0.005 -1RF H6 C3 single 1.089 0.010 0.989 0.005 -1RF O9 C4 single 1.432 0.020 1.432 0.020 -1RF H7 C4 single 1.089 0.010 0.989 0.005 -1RF H8 C4 single 1.089 0.010 0.989 0.005 -1RF H9 O9 single 0.970 0.012 0.839 0.014 -1RF O1 V2 single 2.004 0.020 2.004 0.020 -1RF O3 V2 single 2.105 0.020 2.105 0.020 -1RF H10 O3 single 0.970 0.012 0.839 0.014 -1RF O4 V2 single 2.105 0.020 2.105 0.020 -1RF H11 O4 single 0.970 0.012 0.839 0.014 -1RF O7 V2 single 2.105 0.020 2.105 0.020 -1RF V2 O6 single 2.105 0.020 2.105 0.020 -1RF H12 O7 single 0.970 0.012 0.839 0.014 -1RF H13 O6 single 0.970 0.012 0.839 0.014 +1RF O1 V2 SING n 2.110 0.04 2.110 0.04 +1RF O7 V2 SING n 2.110 0.04 2.110 0.04 +1RF O3 V2 SING n 2.110 0.04 2.110 0.04 +1RF V2 O6 SING n 2.110 0.04 2.110 0.04 +1RF V2 O4 SING n 2.110 0.04 2.110 0.04 +1RF C3 O8 SINGLE n 1.419 0.0100 1.419 0.0100 +1RF C3 C4 SINGLE n 1.491 0.0200 1.491 0.0200 +1RF C2 O8 SINGLE n 1.419 0.0115 1.419 0.0115 +1RF C4 O9 SINGLE n 1.418 0.0127 1.418 0.0127 +1RF C1 C2 SINGLE n 1.475 0.0200 1.475 0.0200 +1RF C1 O1 SINGLE n 1.421 0.0200 1.421 0.0200 +1RF C1 H1 SINGLE n 1.092 0.0100 0.978 0.0200 +1RF C1 H2 SINGLE n 1.092 0.0100 0.978 0.0200 +1RF C2 H3 SINGLE n 1.092 0.0100 0.982 0.0191 +1RF C2 H4 SINGLE n 1.092 0.0100 0.982 0.0191 +1RF C3 H5 SINGLE n 1.092 0.0100 0.983 0.0114 +1RF C3 H6 SINGLE n 1.092 0.0100 0.983 0.0114 +1RF C4 H7 SINGLE n 1.092 0.0100 0.980 0.0132 +1RF C4 H8 SINGLE n 1.092 0.0100 0.980 0.0132 +1RF O9 H9 SINGLE n 0.972 0.0180 0.846 0.0200 +1RF O3 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +1RF O4 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +1RF O7 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +1RF O6 H13 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -118,47 +149,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1RF H13 O6 V2 120.000 3.000 -1RF O6 V2 O3 119.985 3.000 -1RF O6 V2 O4 89.989 3.000 -1RF O6 V2 O7 120.023 3.000 -1RF O6 V2 O1 90.022 3.000 -1RF O3 V2 O4 89.983 3.000 -1RF O3 V2 O7 119.992 3.000 -1RF O4 V2 O7 89.979 3.000 -1RF O3 V2 O1 89.979 3.000 -1RF O4 V2 O1 179.952 3.000 -1RF O7 V2 O1 90.047 3.000 -1RF V2 O3 H10 120.000 3.000 -1RF V2 O4 H11 120.000 3.000 -1RF V2 O7 H12 120.000 3.000 -1RF V2 O1 C1 120.000 3.000 -1RF O1 C1 H1 109.470 3.000 -1RF O1 C1 H2 109.470 3.000 -1RF O1 C1 C2 109.470 3.000 -1RF H1 C1 H2 107.900 3.000 -1RF H1 C1 C2 109.470 3.000 -1RF H2 C1 C2 109.470 3.000 -1RF C1 C2 H3 109.470 3.000 -1RF C1 C2 H4 109.470 3.000 -1RF C1 C2 O8 109.470 3.000 -1RF H3 C2 H4 107.900 3.000 -1RF H3 C2 O8 109.470 3.000 -1RF H4 C2 O8 109.470 3.000 -1RF C2 O8 C3 111.800 3.000 -1RF O8 C3 H5 109.470 3.000 -1RF O8 C3 H6 109.470 3.000 -1RF O8 C3 C4 109.470 3.000 -1RF H5 C3 H6 107.900 3.000 -1RF H5 C3 C4 109.470 3.000 -1RF H6 C3 C4 109.470 3.000 -1RF C3 C4 H7 109.470 3.000 -1RF C3 C4 H8 109.470 3.000 -1RF C3 C4 O9 109.470 3.000 -1RF H7 C4 H8 107.900 3.000 -1RF H7 C4 O9 109.470 3.000 -1RF H8 C4 O9 109.470 3.000 -1RF C4 O9 H9 109.470 3.000 +1RF V2 O1 C1 109.47 5.0 +1RF V2 O7 H12 109.47 5.0 +1RF V2 O3 H10 109.47 5.0 +1RF V2 O6 H13 109.47 5.0 +1RF V2 O4 H11 109.47 5.0 +1RF C2 C1 O1 101.903 3.00 +1RF C2 C1 H1 113.786 3.00 +1RF C2 C1 H2 113.786 3.00 +1RF O1 C1 H1 110.323 3.00 +1RF O1 C1 H2 110.323 3.00 +1RF H1 C1 H2 108.428 1.50 +1RF O8 C2 C1 110.258 3.00 +1RF O8 C2 H3 109.645 1.50 +1RF O8 C2 H4 109.645 1.50 +1RF C1 C2 H3 109.180 3.00 +1RF C1 C2 H4 109.180 3.00 +1RF H3 C2 H4 108.266 1.87 +1RF O8 C3 C4 109.326 3.00 +1RF O8 C3 H5 109.645 1.50 +1RF O8 C3 H6 109.645 1.50 +1RF C4 C3 H5 109.878 1.50 +1RF C4 C3 H6 109.878 1.50 +1RF H5 C3 H6 108.266 1.87 +1RF C3 C4 O9 112.358 3.00 +1RF C3 C4 H7 109.102 1.50 +1RF C3 C4 H8 109.102 1.50 +1RF O9 C4 H7 109.097 1.50 +1RF O9 C4 H8 109.097 1.50 +1RF H7 C4 H8 108.164 2.89 +1RF C4 O9 H9 109.026 3.00 +1RF C3 O8 C2 112.877 3.00 loop_ _chem_comp_tor.comp_id @@ -170,29 +191,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1RF var_1 H13 O6 V2 O1 180.000 20.000 3 -1RF var_2 O6 V2 O3 H10 -89.965 20.000 3 -1RF var_3 O6 V2 O4 H11 59.973 20.000 3 -1RF var_4 O6 V2 O7 H12 -90.055 20.000 3 -1RF var_5 O6 V2 O1 C1 180.000 20.000 3 -1RF var_6 V2 O1 C1 C2 -179.966 20.000 3 -1RF var_7 O1 C1 C2 O8 180.000 20.000 3 -1RF var_8 C1 C2 O8 C3 179.980 20.000 3 -1RF var_9 C2 O8 C3 C4 179.972 20.000 3 -1RF var_10 O8 C3 C4 O9 180.000 20.000 3 -1RF var_11 C3 C4 O9 H9 179.966 20.000 3 +1RF sp3_sp3_1 O1 C1 C2 O8 180.000 10.0 3 +1RF sp3_sp3_2 C1 C2 O8 C3 180.000 10.0 3 +1RF sp3_sp3_3 O8 C3 C4 O9 180.000 10.0 3 +1RF sp3_sp3_4 C4 C3 O8 C2 180.000 10.0 3 +1RF sp3_sp3_5 C3 C4 O9 H9 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -1RF chir_01 V2 O4 O1 O6 cross3 O3 O7 . . . +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1RF acedrg 300 "dictionary generator" +1RF acedrg_database 12 "data source" +1RF rdkit 2019.09.1 "Chemoinformatics tool" +1RF servalcat 0.4.88 'optimization tool' diff --git a/2/2PT.cif b/2/2PT.cif index 41c4f671b8..e78f4bd8f1 100644 --- a/2/2PT.cif +++ b/2/2PT.cif @@ -7,76 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2PT 2PT '1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-D' NON-POLYMER 58 28 . +2PT 2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLATINUM(II)-ETHANE-1,2-DIAMINE NON-POLYMER 56 27 . data_comp_2PT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2PT C24 C CH3 0.000 0.000 0.000 0.000 -2PT H241 H H 0.000 0.917 -0.520 0.114 -2PT H242 H H 0.000 -0.532 -0.405 -0.823 -2PT H243 H H 0.000 0.199 1.025 -0.182 -2PT N7 N NH1 0.000 -0.800 -0.138 1.219 -2PT H7N H H 0.000 -0.409 -0.673 1.981 -2PT C7 C CH1 0.000 -2.003 0.392 1.389 -2PT H7 H H 0.000 -1.549 1.305 1.798 -2PT S S S2 0.000 -2.679 1.316 0.051 -2PT PT PT PT 2.000 -3.168 3.505 0.569 -2PT N5 N NT2 0.000 -3.739 5.453 0.943 -2PT HN51 H H 0.000 -3.200 6.078 0.321 -2PT HN52 H H 0.000 -3.519 5.676 1.927 -2PT C6 C CH2 0.000 -5.205 5.647 0.700 -2PT H62 H H 0.000 -5.865 4.974 1.253 -2PT H61 H H 0.000 -5.566 6.673 0.802 -2PT N4 N NT2 0.000 -1.662 3.939 1.820 -2PT H41 H H 0.000 -0.780 3.636 1.376 -2PT H42 H H 0.000 -1.807 3.406 2.693 -2PT C5 C CH2 0.000 -1.590 5.390 2.129 -2PT H52 H H 0.000 -0.921 6.028 1.547 -2PT H51 H H 0.000 -1.585 5.715 3.171 -2PT N6 N N 0.000 -2.634 0.180 2.543 -2PT C23 C CH3 0.000 -2.022 -0.602 3.629 -2PT H233 H H 0.000 -1.097 -0.164 3.906 -2PT H232 H H 0.000 -2.669 -0.614 4.469 -2PT H231 H H 0.000 -1.854 -1.596 3.302 -2PT C8 C CH2 0.000 -3.969 0.705 2.888 -2PT H81 H H 0.000 -4.275 1.379 2.086 -2PT H82 H H 0.000 -3.870 1.269 3.818 -2PT C9 C CH2 0.000 -5.023 -0.392 3.065 -2PT H91 H H 0.000 -4.888 -0.858 4.044 -2PT H92 H H 0.000 -4.886 -1.143 2.284 -2PT N8 N NH1 0.000 -6.377 0.171 2.971 -2PT H8 H H 0.000 -6.645 0.745 3.758 -2PT C10 C CR6 0.000 -7.330 0.056 2.014 -2PT C22 C CR66 0.000 -7.055 -0.200 0.639 -2PT C21 C CR16 0.000 -5.747 -0.293 0.123 -2PT H21 H H 0.000 -4.901 -0.151 0.785 -2PT C20 C CR16 0.000 -5.523 -0.566 -1.233 -2PT H20 H H 0.000 -4.509 -0.636 -1.608 -2PT C19 C CR16 0.000 -6.600 -0.749 -2.105 -2PT H19 H H 0.000 -6.424 -0.976 -3.150 -2PT C18 C CR16 0.000 -7.906 -0.638 -1.619 -2PT H18 H H 0.000 -8.747 -0.765 -2.290 -2PT C17 C CR66 0.000 -8.128 -0.361 -0.261 -2PT N9 N NR16 1.000 -9.414 -0.192 0.193 -2PT H9 H H 0.000 -10.193 -0.275 -0.491 -2PT C11 C CR66 0.000 -8.680 0.183 2.438 -2PT C16 C CR66 0.000 -9.724 0.082 1.501 -2PT C15 C CR16 0.000 -11.065 0.196 1.895 -2PT H15 H H 0.000 -11.856 0.123 1.159 -2PT C14 C CR16 0.000 -11.380 0.405 3.243 -2PT H14 H H 0.000 -12.414 0.494 3.551 -2PT C13 C CR16 0.000 -10.354 0.497 4.191 -2PT H13 H H 0.000 -10.597 0.652 5.235 -2PT C12 C CR16 0.000 -9.013 0.390 3.794 -2PT H12 H H 0.000 -8.226 0.468 4.534 +2PT PT PT PT PT 0.00 -2.424 2.706 4.469 +2PT S S S S1 0 -2.570 0.098 4.657 +2PT N6 N6 N NH0 0 -4.972 -0.143 3.436 +2PT N7 N7 N NH1 0 -4.706 -1.086 5.680 +2PT N8 N8 N NH1 0 -3.508 -0.994 0.031 +2PT N9 N9 N NR16 1 -0.529 0.952 -2.243 +2PT C7 C7 C C 0 -4.195 -0.392 4.590 +2PT C8 C8 C CH2 0 -4.380 0.128 2.104 +2PT C9 C9 C CH2 0 -4.009 -1.166 1.389 +2PT C10 C10 C CR6 0 -2.471 -0.307 -0.663 +2PT C11 C11 C CR66 0 -2.732 0.025 -2.034 +2PT C12 C12 C CR16 0 -3.974 -0.223 -2.682 +2PT C13 C13 C CR16 0 -4.184 0.129 -3.991 +2PT C14 C14 C CR16 0 -3.183 0.753 -4.720 +2PT C15 C15 C CR16 0 -1.975 1.031 -4.141 +2PT C16 C16 C CR66 0 -1.735 0.674 -2.800 +2PT C17 C17 C CR66 0 -0.215 0.634 -0.960 +2PT C18 C18 C CR16 0 1.067 0.953 -0.471 +2PT C19 C19 C CR16 0 1.409 0.634 0.814 +2PT C20 C20 C CR16 0 0.489 0.002 1.651 +2PT C21 C21 C CR16 0 -0.764 -0.311 1.192 +2PT C22 C22 C CR66 0 -1.171 -0.011 -0.135 +2PT C23 C23 C CH3 0 -6.463 -0.057 3.485 +2PT C24 C24 C CH3 0 -4.054 -1.236 6.971 +2PT C5 C5 C CH2 0 -4.859 4.345 5.423 +2PT C6 C6 C CH2 0 -4.548 4.906 4.056 +2PT N5 N5 N N32 0 -3.128 4.777 3.710 +2PT N4 N4 N N32 0 -4.456 2.939 5.552 +2PT H7N H7N H H 0 -5.452 -1.525 5.609 +2PT H8 H8 H H 0 -3.916 -1.582 -0.466 +2PT H9 H9 H H 0 0.065 1.342 -2.726 +2PT H81 H81 H H 0 -3.580 0.682 2.193 +2PT H82 H82 H H 0 -5.013 0.623 1.543 +2PT H91 H91 H H 0 -3.338 -1.645 1.919 +2PT H92 H92 H H 0 -4.806 -1.737 1.353 +2PT H12 H12 H H 0 -4.672 -0.641 -2.213 +2PT H13 H13 H H 0 -5.015 -0.054 -4.398 +2PT H14 H14 H H 0 -3.336 0.992 -5.619 +2PT H15 H15 H H 0 -1.290 1.451 -4.635 +2PT H18 H18 H H 0 1.687 1.376 -1.043 +2PT H19 H19 H H 0 2.269 0.846 1.136 +2PT H20 H20 H H 0 0.731 -0.212 2.538 +2PT H21 H21 H H 0 -1.357 -0.734 1.772 +2PT H231 H231 H H 0 -6.767 -0.056 4.407 +2PT H232 H232 H H 0 -6.846 -0.822 3.021 +2PT H233 H233 H H 0 -6.764 0.764 3.055 +2PT H241 H241 H H 0 -3.250 -1.770 6.874 +2PT H242 H242 H H 0 -4.656 -1.684 7.587 +2PT H243 H243 H H 0 -3.832 -0.362 7.331 +2PT H51 H51 H H 0 -5.825 4.421 5.588 +2PT H52 H52 H H 0 -4.392 4.879 6.102 +2PT H61 H61 H H 0 -4.801 5.856 4.035 +2PT H62 H62 H H 0 -5.089 4.434 3.385 +2PT HN51 HN51 H H 0 -3.009 4.880 2.843 +2PT HN52 HN52 H H 0 -2.655 5.400 4.116 +2PT H41 H41 H H 0 -4.419 2.705 6.400 +2PT H42 H42 H H 0 -5.046 2.414 5.160 loop_ _chem_comp_tree.comp_id @@ -84,139 +84,200 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -2PT C24 n/a N7 START -2PT H241 C24 . . -2PT H242 C24 . . -2PT H243 C24 . . -2PT N7 C24 C7 . -2PT H7N N7 . . -2PT C7 N7 N6 . -2PT H7 C7 . . -2PT S C7 PT . -2PT PT S N4 . -2PT N5 PT C6 . -2PT HN51 N5 . . -2PT HN52 N5 . . -2PT C6 N5 H61 . -2PT H62 C6 . . -2PT H61 C6 . . -2PT N4 PT C5 . -2PT H41 N4 . . -2PT H42 N4 . . -2PT C5 N4 H51 . -2PT H52 C5 . . -2PT H51 C5 . . -2PT N6 C7 C8 . -2PT C23 N6 H231 . -2PT H233 C23 . . -2PT H232 C23 . . -2PT H231 C23 . . -2PT C8 N6 C9 . -2PT H81 C8 . . -2PT H82 C8 . . -2PT C9 C8 N8 . -2PT H91 C9 . . -2PT H92 C9 . . -2PT N8 C9 C10 . -2PT H8 N8 . . -2PT C10 N8 C11 . -2PT C22 C10 C17 . -2PT C21 C22 C20 . -2PT H21 C21 . . -2PT C20 C21 C19 . -2PT H20 C20 . . -2PT C19 C20 C18 . -2PT H19 C19 . . -2PT C18 C19 H18 . -2PT H18 C18 . . -2PT C17 C22 N9 . -2PT N9 C17 H9 . -2PT H9 N9 . . -2PT C11 C10 C16 . -2PT C16 C11 C15 . -2PT C15 C16 C14 . -2PT H15 C15 . . -2PT C14 C15 C13 . -2PT H14 C14 . . -2PT C13 C14 C12 . -2PT H13 C13 . . -2PT C12 C13 H12 . -2PT H12 C12 . END -2PT N9 C16 . ADD -2PT C11 C12 . ADD -2PT C17 C18 . ADD -2PT C5 C6 . ADD +2PT C24 n/a N7 START +2PT H241 C24 . . +2PT H242 C24 . . +2PT H243 C24 . . +2PT N7 C24 C7 . +2PT H7N N7 . . +2PT C7 N7 N6 . +2PT H7 C7 . . +2PT S C7 PT . +2PT PT S N4 . +2PT N5 PT C6 . +2PT HN51 N5 . . +2PT HN52 N5 . . +2PT C6 N5 H61 . +2PT H62 C6 . . +2PT H61 C6 . . +2PT N4 PT C5 . +2PT H41 N4 . . +2PT H42 N4 . . +2PT C5 N4 H51 . +2PT H52 C5 . . +2PT H51 C5 . . +2PT N6 C7 C8 . +2PT C23 N6 H231 . +2PT H233 C23 . . +2PT H232 C23 . . +2PT H231 C23 . . +2PT C8 N6 C9 . +2PT H81 C8 . . +2PT H82 C8 . . +2PT C9 C8 N8 . +2PT H91 C9 . . +2PT H92 C9 . . +2PT N8 C9 C10 . +2PT H8 N8 . . +2PT C10 N8 C11 . +2PT C22 C10 C17 . +2PT C21 C22 C20 . +2PT H21 C21 . . +2PT C20 C21 C19 . +2PT H20 C20 . . +2PT C19 C20 C18 . +2PT H19 C19 . . +2PT C18 C19 H18 . +2PT H18 C18 . . +2PT C17 C22 N9 . +2PT N9 C17 H9 . +2PT H9 N9 . . +2PT C11 C10 C16 . +2PT C16 C11 C15 . +2PT C15 C16 C14 . +2PT H15 C15 . . +2PT C14 C15 C13 . +2PT H14 C14 . . +2PT C13 C14 C12 . +2PT H13 C13 . . +2PT C12 C13 H12 . +2PT H12 C12 . END +2PT N9 C16 . ADD +2PT C11 C12 . ADD +2PT C17 C18 . ADD +2PT C5 C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2PT S S(CNN) +2PT N6 N(CCHH)(CH3)(CNS) +2PT N7 N(CH3)(CNS)(H) +2PT N8 N(C[6a]C[6a,6a]2)(CCHH)(H) +2PT N9 N[6a](C[6a,6a]C[6a,6a]C[6a])2(H){2|H<1>,5|C<3>} +2PT C7 C(NCC)(NCH)(S) +2PT C8 C(CHHN)(NCC)(H)2 +2PT C9 C(NC[6a]H)(CHHN)(H)2 +2PT C10 C[6a](C[6a,6a]C[6a,6a]C[6a])2(NCH){1|N<3>,2|H<1>,4|C<3>} +2PT C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]N)(C[6a]C[6a]H){3|C<3>,3|H<1>} +2PT C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +2PT C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2PT C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2PT C15 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +2PT C16 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +2PT C17 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +2PT C18 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +2PT C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2PT C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2PT C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +2PT C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]N)(C[6a]C[6a]H){3|C<3>,3|H<1>} +2PT C23 C(NCC)(H)3 +2PT C24 C(NCH)(H)3 +2PT C5 C(CHHN)(NHH)(H)2 +2PT C6 C(CHHN)(NHH)(H)2 +2PT N5 N(CCHH)(H)2 +2PT N4 N(CCHH)(H)2 +2PT H7N H(NCC) +2PT H8 H(NC[6a]C) +2PT H9 H(N[6a]C[6a,6a]2) +2PT H81 H(CCHN) +2PT H82 H(CCHN) +2PT H91 H(CCHN) +2PT H92 H(CCHN) +2PT H12 H(C[6a]C[6a,6a]C[6a]) +2PT H13 H(C[6a]C[6a]2) +2PT H14 H(C[6a]C[6a]2) +2PT H15 H(C[6a]C[6a,6a]C[6a]) +2PT H18 H(C[6a]C[6a,6a]C[6a]) +2PT H19 H(C[6a]C[6a]2) +2PT H20 H(C[6a]C[6a]2) +2PT H21 H(C[6a]C[6a,6a]C[6a]) +2PT H231 H(CHHN) +2PT H232 H(CHHN) +2PT H233 H(CHHN) +2PT H241 H(CHHN) +2PT H242 H(CHHN) +2PT H243 H(CHHN) +2PT H51 H(CCHN) +2PT H52 H(CCHN) +2PT H61 H(CCHN) +2PT H62 H(CCHN) +2PT HN51 H(NCH) +2PT HN52 H(NCH) +2PT H41 H(NCH) +2PT H42 H(NCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2PT S C7 single 1.765 0.020 1.765 0.020 -2PT PT S single 2.325 0.020 2.325 0.020 -2PT N6 C7 single 1.455 0.020 1.455 0.020 -2PT C8 N6 single 1.455 0.020 1.455 0.020 -2PT C23 N6 single 1.455 0.020 1.455 0.020 -2PT C7 N7 single 1.450 0.020 1.450 0.020 -2PT N7 C24 single 1.450 0.020 1.450 0.020 -2PT H7N N7 single 1.036 0.016 0.914 0.007 -2PT N8 C9 single 1.450 0.020 1.450 0.020 -2PT C10 N8 single 1.350 0.020 1.350 0.020 -2PT H8 N8 single 1.016 0.010 0.899 0.007 -2PT N9 C16 double 1.337 0.020 1.337 0.020 -2PT N9 C17 single 1.337 0.020 1.337 0.020 -2PT H9 N9 single 1.016 0.010 0.899 0.007 -2PT H7 C7 single 1.089 0.010 0.989 0.005 -2PT C9 C8 single 1.524 0.020 1.524 0.020 -2PT H81 C8 single 1.089 0.010 0.989 0.005 -2PT H82 C8 single 1.089 0.010 0.989 0.005 -2PT H91 C9 single 1.089 0.010 0.989 0.005 -2PT H92 C9 single 1.089 0.010 0.989 0.005 -2PT C11 C10 double 1.490 0.020 1.490 0.020 -2PT C22 C10 single 1.490 0.020 1.490 0.020 -2PT C11 C12 single 1.390 0.020 1.390 0.020 -2PT C16 C11 single 1.490 0.020 1.490 0.020 -2PT C12 C13 double 1.390 0.020 1.390 0.020 -2PT H12 C12 single 1.082 0.013 0.975 0.010 -2PT C13 C14 single 1.390 0.020 1.390 0.020 -2PT H13 C13 single 1.082 0.013 0.975 0.010 -2PT C14 C15 double 1.390 0.020 1.390 0.020 -2PT H14 C14 single 1.082 0.013 0.975 0.010 -2PT C15 C16 single 1.390 0.020 1.390 0.020 -2PT H15 C15 single 1.082 0.013 0.975 0.010 -2PT C17 C18 single 1.390 0.020 1.390 0.020 -2PT C17 C22 double 1.490 0.020 1.490 0.020 -2PT C18 C19 double 1.390 0.020 1.390 0.020 -2PT H18 C18 single 1.082 0.013 0.975 0.010 -2PT C19 C20 single 1.390 0.020 1.390 0.020 -2PT H19 C19 single 1.082 0.013 0.975 0.010 -2PT C20 C21 double 1.390 0.020 1.390 0.020 -2PT H20 C20 single 1.082 0.013 0.975 0.010 -2PT C21 C22 single 1.390 0.020 1.390 0.020 -2PT H21 C21 single 1.082 0.013 0.975 0.010 -2PT H231 C23 single 1.089 0.010 0.989 0.005 -2PT H232 C23 single 1.089 0.010 0.989 0.005 -2PT H233 C23 single 1.089 0.010 0.989 0.005 -2PT H241 C24 single 1.089 0.010 0.989 0.005 -2PT H242 C24 single 1.089 0.010 0.989 0.005 -2PT H243 C24 single 1.089 0.010 0.989 0.005 -2PT C5 C6 single 1.524 0.020 1.524 0.020 -2PT C5 N4 single 1.472 0.020 1.472 0.020 -2PT H51 C5 single 1.089 0.010 0.989 0.005 -2PT H52 C5 single 1.089 0.010 0.989 0.005 -2PT C6 N5 single 1.472 0.020 1.472 0.020 -2PT H61 C6 single 1.089 0.010 0.989 0.005 -2PT H62 C6 single 1.089 0.010 0.989 0.005 -2PT N5 PT single 2.035 0.020 2.035 0.020 -2PT HN51 N5 single 1.036 0.016 0.914 0.007 -2PT HN52 N5 single 1.036 0.016 0.914 0.007 -2PT N4 PT single 2.035 0.020 2.035 0.020 -2PT H41 N4 single 1.036 0.016 0.914 0.007 -2PT H42 N4 single 1.036 0.016 0.914 0.007 +2PT S PT SING n 2.620 0.04 2.620 0.04 +2PT N5 PT SING n 2.310 0.04 2.310 0.04 +2PT PT N4 SING n 2.310 0.04 2.310 0.04 +2PT S C7 DOUBLE n 1.674 0.0190 1.674 0.0190 +2PT N6 C7 SINGLE n 1.344 0.0200 1.344 0.0200 +2PT N6 C8 SINGLE n 1.470 0.0100 1.470 0.0100 +2PT N6 C23 SINGLE n 1.450 0.0200 1.450 0.0200 +2PT N7 C7 SINGLE n 1.341 0.0200 1.341 0.0200 +2PT N7 C24 SINGLE n 1.451 0.0100 1.451 0.0100 +2PT N8 C9 SINGLE n 1.450 0.0114 1.450 0.0114 +2PT N8 C10 SINGLE n 1.364 0.0200 1.364 0.0200 +2PT N9 C16 DOUBLE y 1.367 0.0125 1.367 0.0125 +2PT N9 C17 SINGLE y 1.367 0.0125 1.367 0.0125 +2PT C8 C9 SINGLE n 1.521 0.0104 1.521 0.0104 +2PT C10 C11 DOUBLE y 1.418 0.0100 1.418 0.0100 +2PT C10 C22 SINGLE y 1.418 0.0100 1.418 0.0100 +2PT C11 C12 SINGLE y 1.415 0.0101 1.415 0.0101 +2PT C11 C16 SINGLE y 1.409 0.0163 1.409 0.0163 +2PT C12 C13 DOUBLE y 1.371 0.0100 1.371 0.0100 +2PT C13 C14 SINGLE y 1.389 0.0108 1.389 0.0108 +2PT C14 C15 DOUBLE y 1.370 0.0100 1.370 0.0100 +2PT C15 C16 SINGLE y 1.408 0.0107 1.408 0.0107 +2PT C17 C18 DOUBLE y 1.408 0.0107 1.408 0.0107 +2PT C17 C22 SINGLE y 1.409 0.0163 1.409 0.0163 +2PT C18 C19 SINGLE y 1.370 0.0100 1.370 0.0100 +2PT C19 C20 DOUBLE y 1.401 0.0145 1.401 0.0145 +2PT C20 C21 SINGLE y 1.371 0.0100 1.371 0.0100 +2PT C21 C22 DOUBLE y 1.415 0.0101 1.415 0.0101 +2PT C5 C6 SINGLE n 1.510 0.0135 1.510 0.0135 +2PT C5 N4 SINGLE n 1.467 0.0200 1.467 0.0200 +2PT C6 N5 SINGLE n 1.467 0.0200 1.467 0.0200 +2PT N7 H7N SINGLE n 1.013 0.0120 0.871 0.0200 +2PT N8 H8 SINGLE n 1.013 0.0120 0.877 0.0200 +2PT N9 H9 SINGLE n 1.013 0.0120 0.860 0.0200 +2PT C8 H81 SINGLE n 1.092 0.0100 0.979 0.0152 +2PT C8 H82 SINGLE n 1.092 0.0100 0.979 0.0152 +2PT C9 H91 SINGLE n 1.092 0.0100 0.981 0.0124 +2PT C9 H92 SINGLE n 1.092 0.0100 0.981 0.0124 +2PT C12 H12 SINGLE n 1.085 0.0150 0.944 0.0178 +2PT C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +2PT C14 H14 SINGLE n 1.085 0.0150 0.943 0.0200 +2PT C15 H15 SINGLE n 1.085 0.0150 0.943 0.0172 +2PT C18 H18 SINGLE n 1.085 0.0150 0.943 0.0172 +2PT C19 H19 SINGLE n 1.085 0.0150 0.943 0.0200 +2PT C20 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +2PT C21 H21 SINGLE n 1.085 0.0150 0.944 0.0178 +2PT C23 H231 SINGLE n 1.092 0.0100 0.973 0.0189 +2PT C23 H232 SINGLE n 1.092 0.0100 0.973 0.0189 +2PT C23 H233 SINGLE n 1.092 0.0100 0.973 0.0189 +2PT C24 H241 SINGLE n 1.092 0.0100 0.970 0.0200 +2PT C24 H242 SINGLE n 1.092 0.0100 0.970 0.0200 +2PT C24 H243 SINGLE n 1.092 0.0100 0.970 0.0200 +2PT C5 H51 SINGLE n 1.092 0.0100 0.983 0.0200 +2PT C5 H52 SINGLE n 1.092 0.0100 0.983 0.0200 +2PT C6 H61 SINGLE n 1.092 0.0100 0.983 0.0200 +2PT C6 H62 SINGLE n 1.092 0.0100 0.983 0.0200 +2PT N5 HN51 SINGLE n 1.018 0.0520 0.881 0.0200 +2PT N5 HN52 SINGLE n 1.018 0.0520 0.881 0.0200 +2PT N4 H41 SINGLE n 1.018 0.0520 0.881 0.0200 +2PT N4 H42 SINGLE n 1.018 0.0520 0.881 0.0200 loop_ _chem_comp_angle.comp_id @@ -225,115 +286,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2PT H241 C24 H242 109.470 3.000 -2PT H241 C24 H243 109.470 3.000 -2PT H242 C24 H243 109.470 3.000 -2PT H241 C24 N7 109.470 3.000 -2PT H242 C24 N7 109.470 3.000 -2PT H243 C24 N7 109.470 3.000 -2PT C24 N7 H7N 118.500 3.000 -2PT C24 N7 C7 120.000 3.000 -2PT H7N N7 C7 118.500 3.000 -2PT N7 C7 H7 108.550 3.000 -2PT N7 C7 S 109.500 3.000 -2PT N7 C7 N6 109.500 3.000 -2PT H7 C7 S 109.500 3.000 -2PT H7 C7 N6 109.470 3.000 -2PT S C7 N6 109.500 3.000 -2PT C7 S PT 114.196 3.000 -2PT S PT N5 180.000 3.000 -2PT S PT N4 90.000 3.000 -2PT N5 PT N4 90.000 3.000 -2PT PT N5 HN51 109.500 3.000 -2PT PT N5 HN52 109.500 3.000 -2PT PT N5 C6 109.500 3.000 -2PT HN51 N5 HN52 109.500 3.000 -2PT HN51 N5 C6 109.500 3.000 -2PT HN52 N5 C6 109.500 3.000 -2PT N5 C6 H62 109.500 3.000 -2PT N5 C6 H61 109.500 3.000 -2PT N5 C6 C5 109.500 3.000 -2PT H62 C6 H61 107.900 3.000 -2PT H62 C6 C5 109.470 3.000 -2PT H61 C6 C5 109.470 3.000 -2PT PT N4 H41 109.500 3.000 -2PT PT N4 H42 109.500 3.000 -2PT PT N4 C5 109.500 3.000 -2PT H41 N4 H42 109.500 3.000 -2PT H41 N4 C5 109.500 3.000 -2PT H42 N4 C5 109.500 3.000 -2PT N4 C5 H52 109.500 3.000 -2PT N4 C5 H51 109.500 3.000 -2PT N4 C5 C6 109.500 3.000 -2PT H52 C5 H51 107.900 3.000 -2PT H52 C5 C6 109.470 3.000 -2PT H51 C5 C6 109.470 3.000 -2PT C7 N6 C23 120.000 3.000 -2PT C7 N6 C8 112.000 3.000 -2PT C23 N6 C8 120.000 3.000 -2PT N6 C23 H233 109.470 3.000 -2PT N6 C23 H232 109.470 3.000 -2PT N6 C23 H231 109.470 3.000 -2PT H233 C23 H232 109.470 3.000 -2PT H233 C23 H231 109.470 3.000 -2PT H232 C23 H231 109.470 3.000 -2PT N6 C8 H81 109.470 3.000 -2PT N6 C8 H82 109.470 3.000 -2PT N6 C8 C9 105.000 3.000 -2PT H81 C8 H82 107.900 3.000 -2PT H81 C8 C9 109.470 3.000 -2PT H82 C8 C9 109.470 3.000 -2PT C8 C9 H91 109.470 3.000 -2PT C8 C9 H92 109.470 3.000 -2PT C8 C9 N8 112.000 3.000 -2PT H91 C9 H92 107.900 3.000 -2PT H91 C9 N8 109.470 3.000 -2PT H92 C9 N8 109.470 3.000 -2PT C9 N8 H8 118.500 3.000 -2PT C9 N8 C10 120.000 3.000 -2PT H8 N8 C10 120.000 3.000 -2PT N8 C10 C22 120.000 3.000 -2PT N8 C10 C11 120.000 3.000 -2PT C22 C10 C11 120.000 3.000 -2PT C10 C22 C21 120.000 3.000 -2PT C10 C22 C17 120.000 3.000 -2PT C21 C22 C17 120.000 3.000 -2PT C22 C21 H21 120.000 3.000 -2PT C22 C21 C20 120.000 3.000 -2PT H21 C21 C20 120.000 3.000 -2PT C21 C20 H20 120.000 3.000 -2PT C21 C20 C19 120.000 3.000 -2PT H20 C20 C19 120.000 3.000 -2PT C20 C19 H19 120.000 3.000 -2PT C20 C19 C18 120.000 3.000 -2PT H19 C19 C18 120.000 3.000 -2PT C19 C18 H18 120.000 3.000 -2PT C19 C18 C17 120.000 3.000 -2PT H18 C18 C17 120.000 3.000 -2PT C22 C17 N9 120.000 3.000 -2PT C22 C17 C18 120.000 3.000 -2PT N9 C17 C18 120.000 3.000 -2PT C17 N9 H9 120.000 3.000 -2PT C17 N9 C16 120.000 3.000 -2PT H9 N9 C16 120.000 3.000 -2PT C10 C11 C16 120.000 3.000 -2PT C10 C11 C12 120.000 3.000 -2PT C16 C11 C12 120.000 3.000 -2PT C11 C16 C15 120.000 3.000 -2PT C11 C16 N9 120.000 3.000 -2PT C15 C16 N9 120.000 3.000 -2PT C16 C15 H15 120.000 3.000 -2PT C16 C15 C14 120.000 3.000 -2PT H15 C15 C14 120.000 3.000 -2PT C15 C14 H14 120.000 3.000 -2PT C15 C14 C13 120.000 3.000 -2PT H14 C14 C13 120.000 3.000 -2PT C14 C13 H13 120.000 3.000 -2PT C14 C13 C12 120.000 3.000 -2PT H13 C13 C12 120.000 3.000 -2PT C13 C12 H12 120.000 3.000 -2PT C13 C12 C11 120.000 3.000 -2PT H12 C12 C11 120.000 3.000 +2PT PT S C7 109.47 5.0 +2PT PT N5 C6 109.47 5.0 +2PT PT N5 HN51 109.47 5.0 +2PT PT N5 HN52 109.47 5.0 +2PT PT N4 C5 109.47 5.0 +2PT PT N4 H41 109.47 5.0 +2PT PT N4 H42 109.47 5.0 +2PT C7 N6 C8 122.271 2.60 +2PT C7 N6 C23 121.769 1.50 +2PT C8 N6 C23 115.960 1.50 +2PT C7 N7 C24 122.877 1.50 +2PT C7 N7 H7N 119.743 1.50 +2PT C24 N7 H7N 117.380 3.00 +2PT C9 N8 C10 124.228 3.00 +2PT C9 N8 H8 118.517 3.00 +2PT C10 N8 H8 117.254 3.00 +2PT C16 N9 C17 123.485 3.00 +2PT C16 N9 H9 118.257 3.00 +2PT C17 N9 H9 118.257 3.00 +2PT S C7 N6 120.703 3.00 +2PT S C7 N7 120.703 3.00 +2PT N6 C7 N7 118.593 3.00 +2PT N6 C8 C9 111.088 3.00 +2PT N6 C8 H81 109.648 1.50 +2PT N6 C8 H82 109.648 1.50 +2PT C9 C8 H81 109.096 1.50 +2PT C9 C8 H82 109.096 1.50 +2PT H81 C8 H82 107.919 1.50 +2PT N8 C9 C8 111.393 3.00 +2PT N8 C9 H91 109.195 1.50 +2PT N8 C9 H92 109.195 1.50 +2PT C8 C9 H91 109.568 1.50 +2PT C8 C9 H92 109.568 1.50 +2PT H91 C9 H92 108.018 1.50 +2PT N8 C10 C11 119.936 2.90 +2PT N8 C10 C22 119.936 2.90 +2PT C11 C10 C22 120.128 3.00 +2PT C10 C11 C12 122.093 1.50 +2PT C10 C11 C16 118.884 1.50 +2PT C12 C11 C16 119.023 1.50 +2PT C11 C12 C13 121.149 1.50 +2PT C11 C12 H12 119.211 1.50 +2PT C13 C12 H12 119.634 1.50 +2PT C12 C13 C14 120.178 1.50 +2PT C12 C13 H13 119.926 1.50 +2PT C14 C13 H13 119.896 1.50 +2PT C13 C14 C15 120.573 1.50 +2PT C13 C14 H14 119.795 1.50 +2PT C15 C14 H14 119.633 1.50 +2PT C14 C15 C16 119.689 1.50 +2PT C14 C15 H15 120.940 1.50 +2PT C16 C15 H15 119.371 3.00 +2PT N9 C16 C11 119.309 1.50 +2PT N9 C16 C15 121.298 2.33 +2PT C11 C16 C15 119.393 1.76 +2PT N9 C17 C18 121.298 2.33 +2PT N9 C17 C22 119.309 1.50 +2PT C18 C17 C22 119.393 1.76 +2PT C17 C18 C19 119.689 1.50 +2PT C17 C18 H18 119.371 3.00 +2PT C19 C18 H18 120.940 1.50 +2PT C18 C19 C20 120.573 1.50 +2PT C18 C19 H19 119.633 1.50 +2PT C20 C19 H19 119.795 1.50 +2PT C19 C20 C21 120.178 1.50 +2PT C19 C20 H20 119.896 1.50 +2PT C21 C20 H20 119.926 1.50 +2PT C20 C21 C22 121.149 1.50 +2PT C20 C21 H21 119.634 1.50 +2PT C22 C21 H21 119.211 1.50 +2PT C10 C22 C17 118.884 1.50 +2PT C10 C22 C21 122.093 1.50 +2PT C17 C22 C21 119.023 1.50 +2PT N6 C23 H231 109.468 1.50 +2PT N6 C23 H232 109.468 1.50 +2PT N6 C23 H233 109.468 1.50 +2PT H231 C23 H232 109.430 1.62 +2PT H231 C23 H233 109.430 1.62 +2PT H232 C23 H233 109.430 1.62 +2PT N7 C24 H241 109.523 1.50 +2PT N7 C24 H242 109.523 1.50 +2PT N7 C24 H243 109.523 1.50 +2PT H241 C24 H242 109.325 3.00 +2PT H241 C24 H243 109.325 3.00 +2PT H242 C24 H243 109.325 3.00 +2PT C6 C5 N4 113.797 3.00 +2PT C6 C5 H51 108.812 2.83 +2PT C6 C5 H52 108.812 2.83 +2PT N4 C5 H51 109.017 2.84 +2PT N4 C5 H52 109.017 2.84 +2PT H51 C5 H52 107.773 2.83 +2PT C5 C6 N5 113.797 3.00 +2PT C5 C6 H61 108.812 2.83 +2PT C5 C6 H62 108.812 2.83 +2PT N5 C6 H61 109.017 2.84 +2PT N5 C6 H62 109.017 2.84 +2PT H61 C6 H62 107.773 2.83 +2PT C6 N5 HN51 110.354 3.00 +2PT C6 N5 HN52 110.354 3.00 +2PT HN51 N5 HN52 108.079 3.00 +2PT C5 N4 H41 110.354 3.00 +2PT C5 N4 H42 110.354 3.00 +2PT H41 N4 H42 108.079 3.00 loop_ _chem_comp_tor.comp_id @@ -345,88 +400,122 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2PT var_1 H243 C24 N7 C7 60.372 20.000 1 -2PT var_2 C24 N7 C7 N6 179.299 20.000 3 -2PT var_3 N7 C7 S PT -120.664 20.000 1 -2PT var_4 C7 S PT N4 0.000 20.000 1 -2PT var_5 C6 N5 PT N4 0.000 20.000 1 -2PT var_6 PT N5 C6 C5 30.000 20.000 1 -2PT var_7 C5 N4 PT N5 0.000 20.000 1 -2PT var_8 PT N4 C5 C6 30.000 20.000 1 -2PT var_9 N4 C5 C6 N5 -60.000 20.000 3 -2PT var_10 N7 C7 N6 C8 179.621 20.000 3 -2PT var_11 C7 N6 C23 H231 -62.457 20.000 1 -2PT var_12 C7 N6 C8 C9 114.594 20.000 1 -2PT var_13 N6 C8 C9 N8 -161.641 20.000 3 -2PT var_14 C8 C9 N8 C10 109.167 20.000 3 -2PT var_15 C9 N8 C10 C11 152.246 20.000 1 -2PT CONST_1 N8 C10 C22 C17 180.000 0.000 0 -2PT CONST_2 C10 C22 C21 C20 180.000 0.000 0 -2PT CONST_3 C22 C21 C20 C19 0.000 0.000 0 -2PT CONST_4 C21 C20 C19 C18 0.000 0.000 0 -2PT CONST_5 C20 C19 C18 C17 0.000 0.000 0 -2PT CONST_6 C10 C22 C17 N9 0.000 0.000 0 -2PT CONST_7 C22 C17 C18 C19 0.000 0.000 0 -2PT CONST_8 C22 C17 N9 C16 0.000 0.000 0 -2PT CONST_9 C17 N9 C16 C11 0.000 0.000 0 -2PT CONST_10 N8 C10 C11 C16 180.000 0.000 0 -2PT CONST_11 C10 C11 C12 C13 180.000 0.000 0 -2PT CONST_12 C10 C11 C16 C15 180.000 0.000 0 -2PT CONST_13 C11 C16 C15 C14 0.000 0.000 0 -2PT CONST_14 C16 C15 C14 C13 0.000 0.000 0 -2PT CONST_15 C15 C14 C13 C12 0.000 0.000 0 -2PT CONST_16 C14 C13 C12 C11 0.000 0.000 0 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -2PT chir_01 C7 S N6 N7 negativ -2PT chir_02 PT S N5 N4 cross1 +2PT const_0 C11 C12 C13 C14 0.000 0.0 1 +2PT const_1 C12 C13 C14 C15 0.000 0.0 1 +2PT const_2 C13 C14 C15 C16 0.000 0.0 1 +2PT const_3 C14 C15 C16 N9 180.000 0.0 1 +2PT const_4 N9 C17 C18 C19 180.000 0.0 1 +2PT const_5 N9 C17 C22 C10 0.000 0.0 1 +2PT const_6 C17 C18 C19 C20 0.000 0.0 1 +2PT const_7 C18 C19 C20 C21 0.000 0.0 1 +2PT const_8 C19 C20 C21 C22 0.000 0.0 1 +2PT const_9 C20 C21 C22 C10 180.000 0.0 1 +2PT sp2_sp3_1 C7 N6 C23 H231 0.000 20.0 6 +2PT sp2_sp2_1 S C7 N6 C8 0.000 5.0 2 +2PT sp2_sp3_2 C7 N6 C8 C9 120.000 20.0 6 +2PT sp3_sp3_1 N4 C5 C6 N5 180.000 10.0 3 +2PT sp3_sp3_2 C6 C5 N4 H41 180.000 10.0 3 +2PT sp3_sp3_3 C5 C6 N5 HN51 180.000 10.0 3 +2PT sp2_sp3_3 C7 N7 C24 H241 0.000 20.0 6 +2PT sp2_sp2_2 S C7 N7 C24 0.000 5.0 2 +2PT sp2_sp3_4 C10 N8 C9 C8 120.000 20.0 6 +2PT sp2_sp2_3 C11 C10 N8 C9 180.000 5.0 2 +2PT const_10 C11 C16 N9 C17 0.000 0.0 1 +2PT const_11 C18 C17 N9 C16 180.000 0.0 1 +2PT sp3_sp3_4 N6 C8 C9 N8 180.000 10.0 3 +2PT const_12 N8 C10 C22 C17 180.000 0.0 1 +2PT const_13 N8 C10 C11 C12 0.000 0.0 1 +2PT const_14 C10 C11 C12 C13 180.000 0.0 1 +2PT const_15 C10 C11 C16 N9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -2PT plan-1 N6 0.020 -2PT plan-1 C7 0.020 -2PT plan-1 C8 0.020 -2PT plan-1 C23 0.020 -2PT plan-2 N7 0.020 -2PT plan-2 C7 0.020 -2PT plan-2 C24 0.020 -2PT plan-2 H7N 0.020 -2PT plan-3 N8 0.020 -2PT plan-3 C9 0.020 +2PT plan-1 C10 0.020 +2PT plan-1 C11 0.020 +2PT plan-1 C12 0.020 +2PT plan-1 C13 0.020 +2PT plan-1 C14 0.020 +2PT plan-1 C15 0.020 +2PT plan-1 C16 0.020 +2PT plan-1 H12 0.020 +2PT plan-1 H13 0.020 +2PT plan-1 H14 0.020 +2PT plan-1 H15 0.020 +2PT plan-1 N9 0.020 +2PT plan-2 C10 0.020 +2PT plan-2 C11 0.020 +2PT plan-2 C12 0.020 +2PT plan-2 C15 0.020 +2PT plan-2 C16 0.020 +2PT plan-2 C17 0.020 +2PT plan-2 C18 0.020 +2PT plan-2 C21 0.020 +2PT plan-2 C22 0.020 +2PT plan-2 H9 0.020 +2PT plan-2 N8 0.020 +2PT plan-2 N9 0.020 2PT plan-3 C10 0.020 -2PT plan-3 H8 0.020 -2PT plan-4 N9 0.020 -2PT plan-4 C16 0.020 -2PT plan-4 C17 0.020 -2PT plan-4 H9 0.020 -2PT plan-4 C11 0.020 -2PT plan-4 C15 0.020 -2PT plan-4 C18 0.020 -2PT plan-4 C22 0.020 -2PT plan-4 C19 0.020 -2PT plan-4 C20 0.020 -2PT plan-4 C21 0.020 -2PT plan-4 H18 0.020 -2PT plan-4 H19 0.020 -2PT plan-4 H20 0.020 -2PT plan-4 H21 0.020 -2PT plan-4 C10 0.020 -2PT plan-4 C12 0.020 -2PT plan-4 C13 0.020 -2PT plan-4 C14 0.020 -2PT plan-4 N8 0.020 -2PT plan-4 H12 0.020 -2PT plan-4 H13 0.020 -2PT plan-4 H14 0.020 -2PT plan-4 H15 0.020 -2PT plan-4 H8 0.020 +2PT plan-3 C17 0.020 +2PT plan-3 C18 0.020 +2PT plan-3 C19 0.020 +2PT plan-3 C20 0.020 +2PT plan-3 C21 0.020 +2PT plan-3 C22 0.020 +2PT plan-3 H18 0.020 +2PT plan-3 H19 0.020 +2PT plan-3 H20 0.020 +2PT plan-3 H21 0.020 +2PT plan-3 N9 0.020 +2PT plan-4 C23 0.020 +2PT plan-4 C7 0.020 +2PT plan-4 C8 0.020 +2PT plan-4 N6 0.020 +2PT plan-5 C24 0.020 +2PT plan-5 C7 0.020 +2PT plan-5 H7N 0.020 +2PT plan-5 N7 0.020 +2PT plan-6 C10 0.020 +2PT plan-6 C9 0.020 +2PT plan-6 H8 0.020 +2PT plan-6 N8 0.020 +2PT plan-7 C7 0.020 +2PT plan-7 N6 0.020 +2PT plan-7 N7 0.020 +2PT plan-7 S 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2PT ring-1 C11 YES +2PT ring-1 C12 YES +2PT ring-1 C13 YES +2PT ring-1 C14 YES +2PT ring-1 C15 YES +2PT ring-1 C16 YES +2PT ring-2 N9 YES +2PT ring-2 C10 YES +2PT ring-2 C11 YES +2PT ring-2 C16 YES +2PT ring-2 C17 YES +2PT ring-2 C22 YES +2PT ring-3 C17 YES +2PT ring-3 C18 YES +2PT ring-3 C19 YES +2PT ring-3 C20 YES +2PT ring-3 C21 YES +2PT ring-3 C22 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2PT acedrg 300 "dictionary generator" +2PT acedrg_database 12 "data source" +2PT rdkit 2019.09.1 "Chemoinformatics tool" +2PT servalcat 0.4.88 'optimization tool' diff --git a/8/830.cif b/8/830.cif index 261a081118..4e91052b5a 100644 --- a/8/830.cif +++ b/8/830.cif @@ -7,62 +7,63 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -830 830 'dipotassium (2-oxo-2-{[3-(3-phenoxyp' NON-POLYMER 44 26 . +830 830 "dipotassium (2-oxo-2-{[3-(3-phenoxyphenyl)propyl]amino}ethyl)phosphonate" NON-POLYMER 42 24 . data_comp_830 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -830 KOAD K K 0.000 0.000 0.000 0.000 -830 OAD O O2 0.000 -1.992 -1.263 0.005 -830 PAX P P 0.000 -2.817 -1.192 -1.377 -830 OAB O O 0.000 -4.041 -2.016 -1.265 -830 OAC O O2 0.000 -1.901 -1.753 -2.577 -830 KOAC K K 0.000 -1.210 -3.992 -2.293 -830 CAQ C CH2 0.000 -3.278 0.537 -1.721 -830 HAQ H H 0.000 -3.757 0.597 -2.701 -830 HAQA H H 0.000 -2.381 1.160 -1.718 -830 CAT C C 0.000 -4.234 1.023 -0.662 -830 OAA O O 0.000 -3.811 1.382 0.417 -830 NAR N NH1 0.000 -5.557 1.059 -0.913 -830 HNAR H H 0.000 -5.909 0.760 -1.812 -830 CAO C CH2 0.000 -6.486 1.530 0.117 -830 HAO H H 0.000 -6.239 2.559 0.385 -830 HAOA H H 0.000 -6.400 0.894 1.001 -830 CAN C CH2 0.000 -7.917 1.469 -0.420 -830 HAN H H 0.000 -8.161 0.439 -0.688 -830 HANA H H 0.000 -8.000 2.104 -1.305 -830 CAP C CH2 0.000 -8.887 1.962 0.655 -830 HAP H H 0.000 -8.640 2.992 0.922 -830 HAPA H H 0.000 -8.801 1.328 1.539 -830 CAU C CR6 0.000 -10.297 1.903 0.126 -830 CAM C CR16 0.000 -11.050 0.758 0.297 -830 HAM H H 0.000 -10.629 -0.096 0.812 -830 CAI C CR16 0.000 -10.834 2.994 -0.532 -830 HAI H H 0.000 -10.242 3.891 -0.662 -830 CAH C CR16 0.000 -12.125 2.941 -1.024 -830 HAH H H 0.000 -12.543 3.796 -1.542 -830 CAL C CR16 0.000 -12.883 1.799 -0.855 -830 HAL H H 0.000 -13.894 1.758 -1.240 -830 CAW C CR6 0.000 -12.349 0.704 -0.191 -830 OAS O O2 0.000 -13.092 -0.420 -0.023 -830 CAV C CR6 0.000 -13.851 -0.522 1.100 -830 CAJ C CR16 0.000 -13.860 0.509 2.028 -830 HAJ H H 0.000 -13.262 1.396 1.860 -830 CAK C CR16 0.000 -14.617 -1.658 1.320 -830 HAK H H 0.000 -14.611 -2.465 0.598 -830 CAG C CR16 0.000 -15.388 -1.758 2.462 -830 HAG H H 0.000 -15.987 -2.644 2.634 -830 CAE C CR16 0.000 -15.396 -0.729 3.386 -830 HAE H H 0.000 -16.001 -0.811 4.281 -830 CAF C CR16 0.000 -14.633 0.403 3.168 -830 HAF H H 0.000 -14.641 1.208 3.893 +830 KOAC KOAC K K 1.00 21.634 52.111 32.342 +830 KOAD KOAD K K 1.00 24.378 49.375 37.339 +830 CAJ CAJ C CR16 0 13.375 58.881 36.599 +830 CAF CAF C CR16 0 12.815 60.099 36.251 +830 CAE CAE C CR16 0 12.287 60.927 37.209 +830 CAG CAG C CR16 0 12.311 60.542 38.527 +830 CAK CAK C CR16 0 12.862 59.327 38.897 +830 CAV CAV C CR6 0 13.387 58.502 37.927 +830 OAS OAS O O 0 13.906 57.316 38.472 +830 CAW CAW C CR6 0 14.648 56.208 38.055 +830 CAM CAM C CR16 0 15.269 56.031 36.828 +830 CAL CAL C CR16 0 14.706 55.223 39.014 +830 CAH CAH C CR16 0 15.401 54.060 38.746 +830 CAI CAI C CR16 0 16.029 53.880 37.531 +830 CAU CAU C CR6 0 15.979 54.868 36.555 +830 CAP CAP C CH2 0 16.659 54.684 35.214 +830 CAN CAN C CH2 0 17.968 55.464 35.008 +830 CAO CAO C CH2 0 19.151 54.966 35.828 +830 NAR NAR N NH1 0 19.577 53.613 35.478 +830 CAT CAT C C 0 19.498 52.516 36.253 +830 OAA OAA O O 0 19.120 52.521 37.427 +830 CAQ CAQ C CH2 0 19.886 51.213 35.582 +830 PAX PAX P P 0 21.669 50.861 35.639 +830 OAC OAC O OP -1 22.378 52.023 34.946 +830 OAD OAD O OP -1 22.058 50.758 37.112 +830 OAB OAB O O 0 21.889 49.542 34.902 +830 HAJ HAJ H H 0 13.726 58.319 35.934 +830 HAF HAF H H 0 12.800 60.360 35.344 +830 HAE HAE H H 0 11.910 61.757 36.964 +830 HAG HAG H H 0 11.949 61.110 39.189 +830 HAK HAK H H 0 12.876 59.067 39.806 +830 HAM HAM H H 0 15.235 56.708 36.174 +830 HAL HAL H H 0 14.276 55.342 39.847 +830 HAH HAH H H 0 15.444 53.385 39.400 +830 HAI HAI H H 0 16.500 53.080 37.361 +830 HAP HAP H H 0 16.031 54.947 34.510 +830 HAPA HAPA H H 0 16.835 53.729 35.075 +830 HAN HAN H H 0 17.812 56.411 35.234 +830 HANA HANA H H 0 18.215 55.422 34.054 +830 HAO HAO H H 0 18.921 54.998 36.779 +830 HAOA HAOA H H 0 19.908 55.573 35.695 +830 HNAR HNAR H H 0 19.932 53.545 34.678 +830 HAQ HAQ H H 0 19.602 51.231 34.652 +830 HAQA HAQA H H 0 19.423 50.479 36.022 loop_ _chem_comp_tree.comp_id @@ -70,107 +71,155 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -830 KOAD n/a OAD START -830 OAD KOAD PAX . -830 PAX OAD CAQ . -830 OAB PAX . . -830 OAC PAX KOAC . -830 KOAC OAC . . -830 CAQ PAX CAT . -830 HAQ CAQ . . -830 HAQA CAQ . . -830 CAT CAQ NAR . -830 OAA CAT . . -830 NAR CAT CAO . -830 HNAR NAR . . -830 CAO NAR CAN . -830 HAO CAO . . -830 HAOA CAO . . -830 CAN CAO CAP . -830 HAN CAN . . -830 HANA CAN . . -830 CAP CAN CAU . -830 HAP CAP . . -830 HAPA CAP . . -830 CAU CAP CAI . -830 CAM CAU HAM . -830 HAM CAM . . -830 CAI CAU CAH . -830 HAI CAI . . -830 CAH CAI CAL . -830 HAH CAH . . -830 CAL CAH CAW . -830 HAL CAL . . -830 CAW CAL OAS . -830 OAS CAW CAV . -830 CAV OAS CAK . -830 CAJ CAV HAJ . -830 HAJ CAJ . . -830 CAK CAV CAG . -830 HAK CAK . . -830 CAG CAK CAE . -830 HAG CAG . . -830 CAE CAG CAF . -830 HAE CAE . . -830 CAF CAE HAF . -830 HAF CAF . END -830 CAJ CAF . ADD -830 CAW CAM . ADD +830 KOAD n/a OAD START +830 OAD KOAD PAX . +830 PAX OAD CAQ . +830 OAB PAX . . +830 OAC PAX KOAC . +830 KOAC OAC . . +830 CAQ PAX CAT . +830 HAQ CAQ . . +830 HAQA CAQ . . +830 CAT CAQ NAR . +830 OAA CAT . . +830 NAR CAT CAO . +830 HNAR NAR . . +830 CAO NAR CAN . +830 HAO CAO . . +830 HAOA CAO . . +830 CAN CAO CAP . +830 HAN CAN . . +830 HANA CAN . . +830 CAP CAN CAU . +830 HAP CAP . . +830 HAPA CAP . . +830 CAU CAP CAI . +830 CAM CAU HAM . +830 HAM CAM . . +830 CAI CAU CAH . +830 HAI CAI . . +830 CAH CAI CAL . +830 HAH CAH . . +830 CAL CAH CAW . +830 HAL CAL . . +830 CAW CAL OAS . +830 OAS CAW CAV . +830 CAV OAS CAK . +830 CAJ CAV HAJ . +830 HAJ CAJ . . +830 CAK CAV CAG . +830 HAK CAK . . +830 CAG CAK CAE . +830 HAG CAG . . +830 CAE CAG CAF . +830 HAE CAE . . +830 CAF CAE HAF . +830 HAF CAF . END +830 CAJ CAF . ADD +830 CAW CAM . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +830 CAJ C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +830 CAF C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +830 CAE C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +830 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|O<2>} +830 CAK C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +830 CAV C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,2|H<1>} +830 OAS O(C[6a]C[6a]2)2 +830 CAW C[6a](C[6a]C[6a]H)2(OC[6a]){1|C<3>,1|C<4>,1|H<1>} +830 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +830 CAL C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>} +830 CAH C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|O<2>} +830 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +830 CAU C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,1|H<1>,1|O<2>} +830 CAP C(C[6a]C[6a]2)(CCHH)(H)2 +830 CAN C(CC[6a]HH)(CHHN)(H)2 +830 CAO C(CCHH)(NCH)(H)2 +830 NAR N(CCHH)(CCO)(H) +830 CAT C(CHHP)(NCH)(O) +830 OAA O(CCN) +830 CAQ C(PO3)(CNO)(H)2 +830 PAX P(CCHH)(O)3 +830 OAC O(PCOO) +830 OAD O(PCOO) +830 OAB O(PCOO) +830 HAJ H(C[6a]C[6a]2) +830 HAF H(C[6a]C[6a]2) +830 HAE H(C[6a]C[6a]2) +830 HAG H(C[6a]C[6a]2) +830 HAK H(C[6a]C[6a]2) +830 HAM H(C[6a]C[6a]2) +830 HAL H(C[6a]C[6a]2) +830 HAH H(C[6a]C[6a]2) +830 HAI H(C[6a]C[6a]2) +830 HAP H(CC[6a]CH) +830 HAPA H(CC[6a]CH) +830 HAN H(CCCH) +830 HANA H(CCCH) +830 HAO H(CCHN) +830 HAOA H(CCHN) +830 HNAR H(NCC) +830 HAQ H(CCHP) +830 HAQA H(CCHP) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -830 CAJ CAF double 1.390 0.020 1.390 0.020 -830 CAJ CAV single 1.390 0.020 1.390 0.020 -830 CAF CAE single 1.390 0.020 1.390 0.020 -830 CAE CAG double 1.390 0.020 1.390 0.020 -830 CAG CAK single 1.390 0.020 1.390 0.020 -830 CAK CAV double 1.390 0.020 1.390 0.020 -830 CAV OAS single 1.370 0.020 1.370 0.020 -830 OAS CAW single 1.370 0.020 1.370 0.020 -830 CAW CAM double 1.390 0.020 1.390 0.020 -830 CAW CAL single 1.390 0.020 1.390 0.020 -830 CAM CAU single 1.390 0.020 1.390 0.020 -830 CAL CAH double 1.390 0.020 1.390 0.020 -830 CAH CAI single 1.390 0.020 1.390 0.020 -830 CAI CAU double 1.390 0.020 1.390 0.020 -830 CAU CAP single 1.511 0.020 1.511 0.020 -830 CAP CAN single 1.524 0.020 1.524 0.020 -830 CAN CAO single 1.524 0.020 1.524 0.020 -830 CAO NAR single 1.450 0.020 1.450 0.020 -830 NAR CAT single 1.330 0.020 1.330 0.020 -830 OAA CAT double 1.220 0.020 1.220 0.020 -830 CAT CAQ single 1.510 0.020 1.510 0.020 -830 CAQ PAX single 1.812 0.020 1.812 0.020 -830 OAC PAX single 1.610 0.020 1.610 0.020 -830 PAX OAD single 1.610 0.020 1.610 0.020 -830 OAB PAX double 1.480 0.020 1.480 0.020 -830 HAJ CAJ single 1.082 0.013 0.975 0.010 -830 HAF CAF single 1.082 0.013 0.975 0.010 -830 HAE CAE single 1.082 0.013 0.975 0.010 -830 HAG CAG single 1.082 0.013 0.975 0.010 -830 HAK CAK single 1.082 0.013 0.975 0.010 -830 HAM CAM single 1.082 0.013 0.975 0.010 -830 HAL CAL single 1.082 0.013 0.975 0.010 -830 HAH CAH single 1.082 0.013 0.975 0.010 -830 HAI CAI single 1.082 0.013 0.975 0.010 -830 HAP CAP single 1.089 0.010 0.989 0.005 -830 HAPA CAP single 1.089 0.010 0.989 0.005 -830 HAN CAN single 1.089 0.010 0.989 0.005 -830 HANA CAN single 1.089 0.010 0.989 0.005 -830 HAO CAO single 1.089 0.010 0.989 0.005 -830 HAOA CAO single 1.089 0.010 0.989 0.005 -830 HNAR NAR single 1.016 0.010 0.899 0.007 -830 HAQ CAQ single 1.089 0.010 0.989 0.005 -830 HAQA CAQ single 1.089 0.010 0.989 0.005 -830 KOAC OAC single 2.700 0.020 2.700 0.020 -830 OAD KOAD single 2.700 0.020 2.700 0.020 +830 OAC KOAC SING n 2.710 0.04 2.710 0.04 +830 OAD KOAD SING n 2.710 0.04 2.710 0.04 +830 CAJ CAF DOUBLE y 1.385 0.0116 1.385 0.0116 +830 CAJ CAV SINGLE y 1.375 0.0137 1.375 0.0137 +830 CAF CAE SINGLE y 1.376 0.0147 1.376 0.0147 +830 CAE CAG DOUBLE y 1.376 0.0147 1.376 0.0147 +830 CAG CAK SINGLE y 1.385 0.0116 1.385 0.0116 +830 CAK CAV DOUBLE y 1.375 0.0137 1.375 0.0137 +830 CAV OAS SINGLE n 1.393 0.0141 1.393 0.0141 +830 OAS CAW SINGLE n 1.392 0.0100 1.392 0.0100 +830 CAW CAM DOUBLE y 1.383 0.0100 1.383 0.0100 +830 CAW CAL SINGLE y 1.375 0.0100 1.375 0.0100 +830 CAM CAU SINGLE y 1.389 0.0107 1.389 0.0107 +830 CAL CAH DOUBLE y 1.381 0.0113 1.381 0.0113 +830 CAH CAI SINGLE y 1.381 0.0119 1.381 0.0119 +830 CAI CAU DOUBLE y 1.390 0.0116 1.390 0.0116 +830 CAU CAP SINGLE n 1.510 0.0105 1.510 0.0105 +830 CAP CAN SINGLE n 1.530 0.0136 1.530 0.0136 +830 CAN CAO SINGLE n 1.519 0.0100 1.519 0.0100 +830 CAO NAR SINGLE n 1.456 0.0106 1.456 0.0106 +830 NAR CAT SINGLE n 1.337 0.0100 1.337 0.0100 +830 CAT OAA DOUBLE n 1.231 0.0100 1.231 0.0100 +830 CAT CAQ SINGLE n 1.513 0.0100 1.513 0.0100 +830 CAQ PAX SINGLE n 1.819 0.0200 1.819 0.0200 +830 PAX OAC SINGLE n 1.527 0.0100 1.527 0.0100 +830 PAX OAD SINGLE n 1.527 0.0100 1.527 0.0100 +830 PAX OAB DOUBLE n 1.527 0.0100 1.527 0.0100 +830 CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0200 +830 CAF HAF SINGLE n 1.085 0.0150 0.944 0.0200 +830 CAE HAE SINGLE n 1.085 0.0150 0.944 0.0170 +830 CAG HAG SINGLE n 1.085 0.0150 0.944 0.0200 +830 CAK HAK SINGLE n 1.085 0.0150 0.945 0.0200 +830 CAM HAM SINGLE n 1.085 0.0150 0.945 0.0144 +830 CAL HAL SINGLE n 1.085 0.0150 0.945 0.0200 +830 CAH HAH SINGLE n 1.085 0.0150 0.941 0.0129 +830 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0143 +830 CAP HAP SINGLE n 1.092 0.0100 0.979 0.0139 +830 CAP HAPA SINGLE n 1.092 0.0100 0.979 0.0139 +830 CAN HAN SINGLE n 1.092 0.0100 0.986 0.0142 +830 CAN HANA SINGLE n 1.092 0.0100 0.986 0.0142 +830 CAO HAO SINGLE n 1.092 0.0100 0.979 0.0175 +830 CAO HAOA SINGLE n 1.092 0.0100 0.979 0.0175 +830 NAR HNAR SINGLE n 1.013 0.0120 0.874 0.0200 +830 CAQ HAQ SINGLE n 1.092 0.0100 0.973 0.0200 +830 CAQ HAQA SINGLE n 1.092 0.0100 0.973 0.0200 loop_ _chem_comp_angle.comp_id @@ -179,81 +228,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -830 KOAD OAD PAX 120.000 3.000 -830 OAD PAX OAB 109.500 3.000 -830 OAD PAX OAC 102.600 3.000 -830 OAD PAX CAQ 109.500 3.000 -830 OAB PAX OAC 109.500 3.000 -830 OAB PAX CAQ 109.500 3.000 -830 OAC PAX CAQ 109.500 3.000 -830 PAX OAC KOAC 120.000 3.000 -830 PAX CAQ HAQ 109.500 3.000 -830 PAX CAQ HAQA 109.500 3.000 -830 PAX CAQ CAT 109.500 3.000 -830 HAQ CAQ HAQA 107.900 3.000 -830 HAQ CAQ CAT 109.470 3.000 -830 HAQA CAQ CAT 109.470 3.000 -830 CAQ CAT OAA 120.500 3.000 -830 CAQ CAT NAR 116.500 3.000 -830 OAA CAT NAR 123.000 3.000 -830 CAT NAR HNAR 120.000 3.000 -830 CAT NAR CAO 121.500 3.000 -830 HNAR NAR CAO 118.500 3.000 -830 NAR CAO HAO 109.470 3.000 -830 NAR CAO HAOA 109.470 3.000 -830 NAR CAO CAN 112.000 3.000 -830 HAO CAO HAOA 107.900 3.000 -830 HAO CAO CAN 109.470 3.000 -830 HAOA CAO CAN 109.470 3.000 -830 CAO CAN HAN 109.470 3.000 -830 CAO CAN HANA 109.470 3.000 -830 CAO CAN CAP 111.000 3.000 -830 HAN CAN HANA 107.900 3.000 -830 HAN CAN CAP 109.470 3.000 -830 HANA CAN CAP 109.470 3.000 -830 CAN CAP HAP 109.470 3.000 -830 CAN CAP HAPA 109.470 3.000 -830 CAN CAP CAU 109.470 3.000 -830 HAP CAP HAPA 107.900 3.000 -830 HAP CAP CAU 109.470 3.000 -830 HAPA CAP CAU 109.470 3.000 -830 CAP CAU CAM 120.000 3.000 -830 CAP CAU CAI 120.000 3.000 -830 CAM CAU CAI 120.000 3.000 -830 CAU CAM HAM 120.000 3.000 -830 CAU CAM CAW 120.000 3.000 -830 HAM CAM CAW 120.000 3.000 -830 CAU CAI HAI 120.000 3.000 -830 CAU CAI CAH 120.000 3.000 -830 HAI CAI CAH 120.000 3.000 -830 CAI CAH HAH 120.000 3.000 -830 CAI CAH CAL 120.000 3.000 -830 HAH CAH CAL 120.000 3.000 -830 CAH CAL HAL 120.000 3.000 -830 CAH CAL CAW 120.000 3.000 -830 HAL CAL CAW 120.000 3.000 -830 CAL CAW OAS 120.000 3.000 -830 CAL CAW CAM 120.000 3.000 -830 OAS CAW CAM 120.000 3.000 -830 CAW OAS CAV 120.000 3.000 -830 OAS CAV CAJ 120.000 3.000 -830 OAS CAV CAK 120.000 3.000 -830 CAJ CAV CAK 120.000 3.000 -830 CAV CAJ HAJ 120.000 3.000 -830 CAV CAJ CAF 120.000 3.000 -830 HAJ CAJ CAF 120.000 3.000 -830 CAV CAK HAK 120.000 3.000 -830 CAV CAK CAG 120.000 3.000 -830 HAK CAK CAG 120.000 3.000 -830 CAK CAG HAG 120.000 3.000 -830 CAK CAG CAE 120.000 3.000 -830 HAG CAG CAE 120.000 3.000 -830 CAG CAE HAE 120.000 3.000 -830 CAG CAE CAF 120.000 3.000 -830 HAE CAE CAF 120.000 3.000 -830 CAE CAF HAF 120.000 3.000 -830 CAE CAF CAJ 120.000 3.000 -830 HAF CAF CAJ 120.000 3.000 +830 KOAC OAC PAX 109.47 5.0 +830 KOAD OAD PAX 109.47 5.0 +830 CAF CAJ CAV 118.715 1.50 +830 CAF CAJ HAJ 120.614 1.50 +830 CAV CAJ HAJ 120.671 1.50 +830 CAJ CAF CAE 120.717 1.50 +830 CAJ CAF HAF 119.446 1.50 +830 CAE CAF HAF 119.837 1.50 +830 CAF CAE CAG 119.952 1.50 +830 CAF CAE HAE 120.024 1.50 +830 CAG CAE HAE 120.024 1.50 +830 CAE CAG CAK 120.717 1.50 +830 CAE CAG HAG 119.837 1.50 +830 CAK CAG HAG 119.446 1.50 +830 CAG CAK CAV 118.715 1.50 +830 CAG CAK HAK 120.614 1.50 +830 CAV CAK HAK 120.671 1.50 +830 CAJ CAV CAK 121.184 1.50 +830 CAJ CAV OAS 119.408 3.00 +830 CAK CAV OAS 119.408 3.00 +830 CAV OAS CAW 118.709 3.00 +830 OAS CAW CAM 119.266 3.00 +830 OAS CAW CAL 119.599 3.00 +830 CAM CAW CAL 121.135 1.50 +830 CAW CAM CAU 120.324 1.50 +830 CAW CAM HAM 120.198 1.50 +830 CAU CAM HAM 119.478 1.50 +830 CAW CAL CAH 118.711 1.50 +830 CAW CAL HAL 120.673 1.50 +830 CAH CAL HAL 120.616 1.50 +830 CAL CAH CAI 120.561 1.50 +830 CAL CAH HAH 119.580 1.50 +830 CAI CAH HAH 119.860 1.50 +830 CAH CAI CAU 120.633 1.50 +830 CAH CAI HAI 119.783 1.50 +830 CAU CAI HAI 119.584 1.50 +830 CAM CAU CAI 118.636 1.50 +830 CAM CAU CAP 120.249 2.01 +830 CAI CAU CAP 121.114 1.50 +830 CAU CAP CAN 112.935 2.99 +830 CAU CAP HAP 108.886 1.50 +830 CAU CAP HAPA 108.886 1.50 +830 CAN CAP HAP 108.848 1.50 +830 CAN CAP HAPA 108.848 1.50 +830 HAP CAP HAPA 107.667 2.49 +830 CAP CAN CAO 112.787 1.91 +830 CAP CAN HAN 109.379 1.50 +830 CAP CAN HANA 109.379 1.50 +830 CAO CAN HAN 108.859 1.50 +830 CAO CAN HANA 108.859 1.50 +830 HAN CAN HANA 108.192 1.50 +830 CAN CAO NAR 112.200 2.75 +830 CAN CAO HAO 109.540 1.50 +830 CAN CAO HAOA 109.540 1.50 +830 NAR CAO HAO 108.989 1.50 +830 NAR CAO HAOA 108.989 1.50 +830 HAO CAO HAOA 107.932 1.94 +830 CAO NAR CAT 122.815 3.00 +830 CAO NAR HNAR 118.197 3.00 +830 CAT NAR HNAR 118.988 1.82 +830 NAR CAT OAA 123.693 1.50 +830 NAR CAT CAQ 114.706 1.50 +830 OAA CAT CAQ 121.601 1.50 +830 CAT CAQ PAX 112.876 3.00 +830 CAT CAQ HAQ 108.956 1.50 +830 CAT CAQ HAQA 108.956 1.50 +830 PAX CAQ HAQ 107.556 3.00 +830 PAX CAQ HAQA 107.556 3.00 +830 HAQ CAQ HAQA 107.785 1.50 +830 CAQ PAX OAC 106.926 1.50 +830 CAQ PAX OAD 106.926 1.50 +830 CAQ PAX OAB 106.926 1.50 +830 OAC PAX OAD 111.696 1.50 +830 OAC PAX OAB 111.696 1.50 +830 OAD PAX OAB 111.696 1.50 loop_ _chem_comp_tor.comp_id @@ -265,65 +314,100 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -830 var_1 KOAD OAD PAX CAQ -60.011 20.000 1 -830 var_2 OAD PAX OAC KOAC 60.034 20.000 1 -830 var_3 OAD PAX CAQ CAT -65.010 20.000 1 -830 var_4 PAX CAQ CAT NAR -100.006 20.000 3 -830 CONST_1 CAQ CAT NAR CAO 180.000 0.000 0 -830 var_5 CAT NAR CAO CAN -179.979 20.000 3 -830 var_6 NAR CAO CAN CAP -179.958 20.000 3 -830 var_7 CAO CAN CAP CAU 179.995 20.000 3 -830 var_8 CAN CAP CAU CAI -89.963 20.000 2 -830 CONST_2 CAP CAU CAM CAW 180.000 0.000 0 -830 CONST_3 CAP CAU CAI CAH 180.000 0.000 0 -830 CONST_4 CAU CAI CAH CAL 0.000 0.000 0 -830 CONST_5 CAI CAH CAL CAW 0.000 0.000 0 -830 CONST_6 CAH CAL CAW OAS 180.000 0.000 0 -830 CONST_7 CAL CAW CAM CAU 0.000 0.000 0 -830 var_9 CAL CAW OAS CAV -90.282 20.000 1 -830 var_10 CAW OAS CAV CAK -179.426 20.000 1 -830 CONST_8 OAS CAV CAJ CAF 180.000 0.000 0 -830 CONST_9 CAV CAJ CAF CAE 0.000 0.000 0 -830 CONST_10 OAS CAV CAK CAG 180.000 0.000 0 -830 CONST_11 CAV CAK CAG CAE 0.000 0.000 0 -830 CONST_12 CAK CAG CAE CAF 0.000 0.000 0 -830 CONST_13 CAG CAE CAF CAJ 0.000 0.000 0 +830 const_0 CAE CAF CAJ CAV 0.000 0.0 1 +830 const_1 CAF CAJ CAV OAS 180.000 0.0 1 +830 const_2 CAL CAH CAI CAU 0.000 0.0 1 +830 const_3 CAH CAI CAU CAP 180.000 0.0 1 +830 sp2_sp3_1 CAM CAU CAP CAN -90.000 20.0 6 +830 sp3_sp3_1 CAO CAN CAP CAU 180.000 10.0 3 +830 sp3_sp3_2 CAP CAN CAO NAR 180.000 10.0 3 +830 sp2_sp3_2 CAT NAR CAO CAN 120.000 20.0 6 +830 sp2_sp2_1 OAA CAT NAR CAO 0.000 5.0 2 +830 sp2_sp3_3 NAR CAT CAQ PAX 120.000 20.0 6 +830 sp3_sp3_3 CAT CAQ PAX OAC 180.000 10.0 3 +830 const_4 CAG CAE CAF CAJ 0.000 0.0 1 +830 const_5 CAF CAE CAG CAK 0.000 0.0 1 +830 const_6 CAE CAG CAK CAV 0.000 0.0 1 +830 const_7 CAG CAK CAV OAS 180.000 0.0 1 +830 sp2_sp2_2 CAJ CAV OAS CAW 180.000 5.0 2 +830 sp2_sp2_3 CAM CAW OAS CAV 180.000 5.0 2 +830 const_8 CAU CAM CAW OAS 180.000 0.0 1 +830 const_9 CAH CAL CAW OAS 180.000 0.0 1 +830 const_10 CAW CAM CAU CAP 180.000 0.0 1 +830 const_11 CAI CAH CAL CAW 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +830 chir_1 PAX OAC OAD OAB both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -830 plan-1 CAJ 0.020 -830 plan-1 CAF 0.020 -830 plan-1 CAV 0.020 -830 plan-1 HAJ 0.020 -830 plan-1 CAE 0.020 -830 plan-1 CAG 0.020 -830 plan-1 CAK 0.020 -830 plan-1 HAF 0.020 -830 plan-1 HAE 0.020 -830 plan-1 HAG 0.020 -830 plan-1 HAK 0.020 -830 plan-1 OAS 0.020 -830 plan-2 CAW 0.020 -830 plan-2 OAS 0.020 -830 plan-2 CAM 0.020 -830 plan-2 CAL 0.020 -830 plan-2 CAH 0.020 -830 plan-2 CAI 0.020 -830 plan-2 CAU 0.020 -830 plan-2 HAM 0.020 -830 plan-2 HAL 0.020 -830 plan-2 HAH 0.020 -830 plan-2 HAI 0.020 -830 plan-2 CAP 0.020 -830 plan-3 NAR 0.020 -830 plan-3 CAO 0.020 -830 plan-3 CAT 0.020 +830 plan-1 CAE 0.020 +830 plan-1 CAF 0.020 +830 plan-1 CAG 0.020 +830 plan-1 CAJ 0.020 +830 plan-1 CAK 0.020 +830 plan-1 CAV 0.020 +830 plan-1 HAE 0.020 +830 plan-1 HAF 0.020 +830 plan-1 HAG 0.020 +830 plan-1 HAJ 0.020 +830 plan-1 HAK 0.020 +830 plan-1 OAS 0.020 +830 plan-2 CAH 0.020 +830 plan-2 CAI 0.020 +830 plan-2 CAL 0.020 +830 plan-2 CAM 0.020 +830 plan-2 CAP 0.020 +830 plan-2 CAU 0.020 +830 plan-2 CAW 0.020 +830 plan-2 HAH 0.020 +830 plan-2 HAI 0.020 +830 plan-2 HAL 0.020 +830 plan-2 HAM 0.020 +830 plan-2 OAS 0.020 +830 plan-3 CAO 0.020 +830 plan-3 CAT 0.020 830 plan-3 HNAR 0.020 -830 plan-4 CAT 0.020 -830 plan-4 NAR 0.020 -830 plan-4 OAA 0.020 -830 plan-4 CAQ 0.020 -830 plan-4 HNAR 0.020 +830 plan-3 NAR 0.020 +830 plan-4 CAQ 0.020 +830 plan-4 CAT 0.020 +830 plan-4 NAR 0.020 +830 plan-4 OAA 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +830 ring-1 CAJ YES +830 ring-1 CAF YES +830 ring-1 CAE YES +830 ring-1 CAG YES +830 ring-1 CAK YES +830 ring-1 CAV YES +830 ring-2 CAW YES +830 ring-2 CAM YES +830 ring-2 CAL YES +830 ring-2 CAH YES +830 ring-2 CAI YES +830 ring-2 CAU YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +830 acedrg 300 "dictionary generator" +830 acedrg_database 12 "data source" +830 rdkit 2019.09.1 "Chemoinformatics tool" +830 servalcat 0.4.88 'optimization tool' diff --git a/a/AAS.cif b/a/AAS.cif index d938534ba0..0dbf4a2fcb 100644 --- a/a/AAS.cif +++ b/a/AAS.cif @@ -7,44 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AAS AAS '3-ACTOXYMERCURI-4-AMINOBENZENESULFON' NON-POLYMER 26 16 . +AAS AAS 3-ACTOXYMERCURI-4-AMINOBENZENESULFONAMIDE NON-POLYMER 25 15 . data_comp_AAS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AAS O4 O O -0.500 0.000 0.000 0.000 -AAS C7 C C 0.000 -0.224 -1.231 -0.028 -AAS C8 C CH3 0.000 0.924 -2.206 -0.047 -AAS H83 H H 0.000 1.520 -2.036 -0.907 -AAS H82 H H 0.000 1.516 -2.075 0.822 -AAS H81 H H 0.000 0.548 -3.196 -0.070 -AAS O3 O O2 -0.500 -1.402 -1.651 -0.041 -AAS HG HG HG 0.000 -2.906 -0.343 -0.014 -AAS C3 C CR6 0.000 -4.434 1.097 0.014 -AAS C2 C CR16 0.000 -5.764 0.729 0.012 -AAS H2 H H 0.000 -6.035 -0.319 -0.005 -AAS C4 C CR6 0.000 -4.087 2.443 0.035 -AAS N2 N NH2 0.000 -2.742 2.819 0.036 -AAS HN22 H H 0.000 -2.477 3.802 0.051 -AAS HN21 H H 0.000 -2.005 2.117 0.023 -AAS C5 C CR16 0.000 -5.082 3.413 0.055 -AAS H5 H H 0.000 -4.816 4.462 0.071 -AAS C6 C CR16 0.000 -6.411 3.036 0.054 -AAS H6 H H 0.000 -7.187 3.792 0.070 -AAS C1 C CR6 0.000 -6.752 1.696 0.032 -AAS S1 S ST 0.000 -8.449 1.222 0.024 -AAS O1 O OS 0.000 -9.172 2.327 -0.499 -AAS O2 O OS 0.000 -8.498 -0.079 -0.546 -AAS N1 N NH2 0.000 -8.920 1.058 1.603 -AAS HN12 H H 0.000 -9.873 0.787 1.839 -AAS HN11 H H 0.000 -8.264 1.226 2.364 +AAS HG HG HG HG 2.00 21.384 13.541 -13.245 +AAS C1 C1 C CR6 0 26.074 13.496 -14.114 +AAS C2 C2 C CR16 0 24.761 13.800 -13.724 +AAS C3 C3 C CR6 -1 23.673 12.924 -13.903 +AAS C4 C4 C CR6 0 23.963 11.683 -14.512 +AAS C5 C5 C CR16 0 25.290 11.364 -14.914 +AAS C6 C6 C CR16 0 26.324 12.265 -14.714 +AAS C7 C7 C C 0 18.417 12.904 -13.126 +AAS C8 C8 C CH3 0 16.916 12.958 -13.189 +AAS S1 S1 S S3 0 27.408 14.622 -13.874 +AAS O1 O1 O O 0 28.479 13.868 -13.295 +AAS O2 O2 O O 0 26.938 15.793 -13.197 +AAS O3 O3 O OC -1 19.071 13.758 -13.765 +AAS O4 O4 O O 0 18.939 12.002 -12.433 +AAS N1 N1 N N32 0 27.895 15.085 -15.324 +AAS N2 N2 N NH2 0 22.994 10.831 -14.703 +AAS H2 H2 H H 0 24.605 14.636 -13.323 +AAS H5 H5 H H 0 25.457 10.525 -15.320 +AAS H6 H6 H H 0 27.206 12.055 -14.981 +AAS H81 H81 H H 0 16.638 13.694 -13.754 +AAS H82 H82 H H 0 16.557 13.086 -12.298 +AAS H83 H83 H H 0 16.576 12.128 -13.555 +AAS HN11 HN11 H H 0 28.602 15.577 -15.308 +AAS HN12 HN12 H H 0 27.254 15.355 -15.831 +AAS HN21 HN21 H H 0 22.174 11.027 -14.456 +AAS HN22 HN22 H H 0 23.142 10.049 -15.080 loop_ _chem_comp_tree.comp_id @@ -52,69 +53,100 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AAS O4 n/a C7 START -AAS C7 O4 O3 . -AAS C8 C7 H81 . -AAS H83 C8 . . -AAS H82 C8 . . -AAS H81 C8 . . -AAS O3 C7 HG . -AAS HG O3 C3 . -AAS C3 HG C4 . -AAS C2 C3 H2 . -AAS H2 C2 . . -AAS C4 C3 C5 . -AAS N2 C4 HN21 . -AAS HN22 N2 . . -AAS HN21 N2 . . -AAS C5 C4 C6 . -AAS H5 C5 . . -AAS C6 C5 C1 . -AAS H6 C6 . . -AAS C1 C6 S1 . -AAS S1 C1 N1 . -AAS O1 S1 . . -AAS O2 S1 . . -AAS N1 S1 HN11 . -AAS HN12 N1 . . -AAS HN11 N1 . END -AAS C1 C2 . ADD +AAS O4 n/a C7 START +AAS C7 O4 O3 . +AAS C8 C7 H81 . +AAS H83 C8 . . +AAS H82 C8 . . +AAS H81 C8 . . +AAS O3 C7 HG . +AAS HG O3 C3 . +AAS C3 HG C4 . +AAS C2 C3 H2 . +AAS H2 C2 . . +AAS C4 C3 C5 . +AAS N2 C4 HN21 . +AAS HN22 N2 . . +AAS HN21 N2 . . +AAS C5 C4 C6 . +AAS H5 C5 . . +AAS C6 C5 C1 . +AAS H6 C6 . . +AAS C1 C6 S1 . +AAS S1 C1 N1 . +AAS O1 S1 . . +AAS O2 S1 . . +AAS N1 S1 HN11 . +AAS HN12 N1 . . +AAS HN11 N1 . END +AAS C1 C2 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AAS C1 C[6](C[6]C[6]H)2(SNOO){1|C<3>,1|H<1>} +AAS C2 C[6](C[6]C[6]S)(C[6]C[6])(H){1|C<3>,1|H<1>,1|N<3>} +AAS C3 C[6](C[6]C[6]H)(C[6]C[6]N){1|C<3>,1|H<1>,1|S<4>} +AAS C4 C[6](C[6]C[6]H)(C[6]C[6])(NHH){1|C<3>,2|H<1>} +AAS C5 C[6](C[6]C[6]H)(C[6]C[6]N)(H){1|C<3>,1|S<4>} +AAS C6 C[6](C[6]C[6]H)(C[6]C[6]S)(H){1|C<2>,1|H<1>,1|N<3>} +AAS C7 C(CH3)(O)2 +AAS C8 C(COO)(H)3 +AAS S1 S(C[6]C[6]2)(NHH)(O)2 +AAS O1 O(SC[6]NO) +AAS O2 O(SC[6]NO) +AAS O3 O(CCO) +AAS O4 O(CCO) +AAS N1 N(SC[6]OO)(H)2 +AAS N2 N(C[6]C[6]2)(H)2 +AAS H2 H(C[6]C[6]2) +AAS H5 H(C[6]C[6]2) +AAS H6 H(C[6]C[6]2) +AAS H81 H(CCHH) +AAS H82 H(CCHH) +AAS H83 H(CCHH) +AAS HN11 H(NHS) +AAS HN12 H(NHS) +AAS HN21 H(NC[6]H) +AAS HN22 H(NC[6]H) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AAS C1 C2 double 1.390 0.020 1.390 0.020 -AAS C1 C6 single 1.390 0.020 1.390 0.020 -AAS S1 C1 single 1.595 0.020 1.595 0.020 -AAS C2 C3 single 1.390 0.020 1.390 0.020 -AAS H2 C2 single 1.082 0.013 0.975 0.010 -AAS C4 C3 double 1.487 0.020 1.487 0.020 -AAS C3 HG single 2.295 0.020 2.295 0.020 -AAS C5 C4 single 1.390 0.020 1.390 0.020 -AAS N2 C4 single 1.355 0.020 1.355 0.020 -AAS C6 C5 double 1.390 0.020 1.390 0.020 -AAS H5 C5 single 1.082 0.013 0.975 0.010 -AAS H6 C6 single 1.082 0.013 0.975 0.010 -AAS C8 C7 single 1.500 0.020 1.500 0.020 -AAS O3 C7 deloc 1.454 0.020 1.454 0.020 -AAS C7 O4 deloc 1.220 0.020 1.220 0.020 -AAS H81 C8 single 1.089 0.010 0.989 0.005 -AAS H82 C8 single 1.089 0.010 0.989 0.005 -AAS H83 C8 single 1.089 0.010 0.989 0.005 -AAS HG O3 single 2.234 0.020 2.234 0.020 -AAS O1 S1 double 1.436 0.020 1.436 0.020 -AAS O2 S1 double 1.436 0.020 1.436 0.020 -AAS N1 S1 single 1.600 0.020 1.600 0.020 -AAS HN11 N1 single 1.036 0.016 0.914 0.007 -AAS HN12 N1 single 1.036 0.016 0.914 0.007 -AAS HN21 N2 single 1.016 0.010 0.899 0.007 -AAS HN22 N2 single 1.016 0.010 0.899 0.007 +AAS C3 HG SING n 2.460 0.04 2.460 0.04 +AAS HG O3 SING n 2.380 0.04 2.380 0.04 +AAS C1 C2 DOUBLE n 1.388 0.0152 1.388 0.0152 +AAS C1 C6 SINGLE n 1.386 0.0124 1.386 0.0124 +AAS C1 S1 SINGLE n 1.759 0.0114 1.759 0.0114 +AAS C2 C3 SINGLE n 1.385 0.0200 1.385 0.0200 +AAS C3 C4 DOUBLE n 1.385 0.0200 1.385 0.0200 +AAS C4 C5 SINGLE n 1.401 0.0200 1.401 0.0200 +AAS C4 N2 SINGLE n 1.290 0.0200 1.290 0.0200 +AAS C5 C6 DOUBLE n 1.375 0.0200 1.375 0.0200 +AAS C7 C8 SINGLE n 1.502 0.0200 1.502 0.0200 +AAS C7 O3 SINGLE n 1.251 0.0200 1.251 0.0200 +AAS C7 O4 DOUBLE n 1.251 0.0200 1.251 0.0200 +AAS S1 O1 DOUBLE n 1.432 0.0100 1.432 0.0100 +AAS S1 O2 DOUBLE n 1.432 0.0100 1.432 0.0100 +AAS S1 N1 SINGLE n 1.599 0.0128 1.599 0.0128 +AAS C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +AAS C5 H5 SINGLE n 1.085 0.0150 0.946 0.0200 +AAS C6 H6 SINGLE n 1.085 0.0150 0.946 0.0200 +AAS C8 H81 SINGLE n 1.092 0.0100 0.969 0.0158 +AAS C8 H82 SINGLE n 1.092 0.0100 0.969 0.0158 +AAS C8 H83 SINGLE n 1.092 0.0100 0.969 0.0158 +AAS N1 HN11 SINGLE n 1.018 0.0520 0.861 0.0200 +AAS N1 HN12 SINGLE n 1.018 0.0520 0.861 0.0200 +AAS N2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 +AAS N2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 loop_ _chem_comp_angle.comp_id @@ -123,47 +155,46 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AAS O4 C7 C8 123.000 3.000 -AAS O4 C7 O3 119.000 3.000 -AAS C8 C7 O3 120.000 3.000 -AAS C7 C8 H83 109.470 3.000 -AAS C7 C8 H82 109.470 3.000 -AAS C7 C8 H81 109.470 3.000 -AAS H83 C8 H82 109.470 3.000 -AAS H83 C8 H81 109.470 3.000 -AAS H82 C8 H81 109.470 3.000 -AAS C7 O3 HG 120.000 3.000 -AAS O3 HG C3 180.000 3.000 -AAS HG C3 C2 120.000 3.000 -AAS HG C3 C4 120.000 3.000 -AAS C2 C3 C4 120.000 3.000 -AAS C3 C2 H2 120.000 3.000 -AAS C3 C2 C1 120.000 3.000 -AAS H2 C2 C1 120.000 3.000 -AAS C3 C4 N2 120.000 3.000 -AAS C3 C4 C5 120.000 3.000 -AAS N2 C4 C5 120.000 3.000 -AAS C4 N2 HN22 120.000 3.000 -AAS C4 N2 HN21 120.000 3.000 -AAS HN22 N2 HN21 120.000 3.000 -AAS C4 C5 H5 120.000 3.000 -AAS C4 C5 C6 120.000 3.000 -AAS H5 C5 C6 120.000 3.000 -AAS C5 C6 H6 120.000 3.000 -AAS C5 C6 C1 120.000 3.000 -AAS H6 C6 C1 120.000 3.000 -AAS C6 C1 S1 120.000 3.000 -AAS C6 C1 C2 120.000 3.000 -AAS S1 C1 C2 120.000 3.000 -AAS C1 S1 O1 109.500 3.000 -AAS C1 S1 O2 109.500 3.000 -AAS C1 S1 N1 109.500 3.000 -AAS O1 S1 O2 109.500 3.000 -AAS O1 S1 N1 109.500 3.000 -AAS O2 S1 N1 109.500 3.000 -AAS S1 N1 HN12 120.000 3.000 -AAS S1 N1 HN11 120.000 3.000 -AAS HN12 N1 HN11 120.000 3.000 +AAS HG C3 C2 125.2645 5.0 +AAS HG C3 C4 125.2645 5.0 +AAS HG O3 C7 109.47 5.0 +AAS C2 C1 C6 118.644 2.96 +AAS C2 C1 S1 121.319 3.00 +AAS C6 C1 S1 120.037 1.50 +AAS C1 C2 C3 120.550 3.00 +AAS C1 C2 H2 118.517 3.00 +AAS C3 C2 H2 120.933 3.00 +AAS C2 C3 C4 109.471 3.00 +AAS C3 C4 C5 119.401 3.00 +AAS C3 C4 N2 120.272 3.00 +AAS C5 C4 N2 120.328 1.50 +AAS C4 C5 C6 120.679 1.50 +AAS C4 C5 H5 118.832 3.00 +AAS C6 C5 H5 120.489 1.50 +AAS C1 C6 C5 120.049 1.50 +AAS C1 C6 H6 119.186 3.00 +AAS C5 C6 H6 120.765 1.50 +AAS C8 C7 O3 117.966 3.00 +AAS C8 C7 O4 117.966 3.00 +AAS O3 C7 O4 124.069 3.00 +AAS C7 C8 H81 109.683 1.50 +AAS C7 C8 H82 109.683 1.50 +AAS C7 C8 H83 109.683 1.50 +AAS H81 C8 H82 109.386 2.29 +AAS H81 C8 H83 109.386 2.29 +AAS H82 C8 H83 109.386 2.29 +AAS C1 S1 O1 108.181 2.97 +AAS C1 S1 O2 108.181 2.97 +AAS C1 S1 N1 107.526 1.50 +AAS O1 S1 O2 119.454 1.50 +AAS O1 S1 N1 107.290 1.50 +AAS O2 S1 N1 107.290 1.50 +AAS S1 N1 HN11 113.547 3.00 +AAS S1 N1 HN12 113.547 3.00 +AAS HN11 N1 HN12 116.306 3.00 +AAS C4 N2 HN21 119.967 3.00 +AAS C4 N2 HN22 119.967 3.00 +AAS HN21 N2 HN22 120.065 3.00 loop_ _chem_comp_tor.comp_id @@ -175,19 +206,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AAS var_1 O4 C7 C8 H81 179.979 20.000 1 -AAS var_2 O4 C7 O3 HG -0.022 20.000 1 -AAS var_3 C7 O3 HG C3 180.000 20.000 1 -AAS var_4 C2 C3 HG O3 180.000 20.000 1 -AAS CONST_1 HG C3 C2 C1 180.000 0.000 0 -AAS CONST_2 HG C3 C4 C5 180.000 0.000 0 -AAS CONST_3 C3 C4 N2 HN21 0.000 0.000 0 -AAS CONST_4 C3 C4 C5 C6 0.000 0.000 0 -AAS CONST_5 C4 C5 C6 C1 0.000 0.000 0 -AAS CONST_6 C5 C6 C1 S1 180.000 0.000 0 -AAS CONST_7 C6 C1 C2 C3 0.000 0.000 0 -AAS var_5 C6 C1 S1 N1 -90.234 20.000 1 -AAS var_6 C1 S1 N1 HN11 -0.007 20.000 1 +AAS sp2_sp2_1 S1 C1 C2 C3 180.000 5.0 1 +AAS sp2_sp2_2 S1 C1 C6 C5 180.000 5.0 1 +AAS sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 +AAS sp2_sp3_2 C1 C2 C3 C4 0.000 20.0 2 +AAS sp2_sp3_3 C2 C3 C4 N2 180.000 20.0 2 +AAS sp2_sp2_3 C3 C4 N2 HN21 0.000 5.0 2 +AAS sp2_sp2_4 N2 C4 C5 C6 180.000 5.0 1 +AAS sp2_sp2_5 C4 C5 C6 C1 0.000 5.0 1 +AAS sp2_sp3_4 O3 C7 C8 H81 0.000 20.0 6 +AAS sp3_sp3_1 HN11 N1 S1 O1 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -197,37 +225,60 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AAS chir_01 S1 C1 O1 O2 negativ -AAS chir_02 HG O3 C3 . cross0 +AAS chir_1 S1 O1 O2 N1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AAS plan-1 C1 0.020 -AAS plan-1 C2 0.020 -AAS plan-1 C6 0.020 -AAS plan-1 S1 0.020 -AAS plan-1 C3 0.020 -AAS plan-1 C4 0.020 -AAS plan-1 C5 0.020 -AAS plan-1 H2 0.020 -AAS plan-1 HG 0.020 -AAS plan-1 N2 0.020 -AAS plan-1 H5 0.020 -AAS plan-1 H6 0.020 -AAS plan-1 HN22 0.020 -AAS plan-1 HN21 0.020 -AAS plan-2 C7 0.020 -AAS plan-2 C8 0.020 -AAS plan-2 O3 0.020 -AAS plan-2 O4 0.020 -AAS plan-3 N1 0.020 -AAS plan-3 S1 0.020 -AAS plan-3 HN11 0.020 -AAS plan-3 HN12 0.020 -AAS plan-4 N2 0.020 -AAS plan-4 C4 0.020 -AAS plan-4 HN21 0.020 -AAS plan-4 HN22 0.020 +AAS plan-1 C1 0.020 +AAS plan-1 C2 0.020 +AAS plan-1 C6 0.020 +AAS plan-1 S1 0.020 +AAS plan-2 C1 0.020 +AAS plan-2 C2 0.020 +AAS plan-2 C3 0.020 +AAS plan-2 H2 0.020 +AAS plan-3 C3 0.020 +AAS plan-3 C4 0.020 +AAS plan-3 C5 0.020 +AAS plan-3 N2 0.020 +AAS plan-4 C4 0.020 +AAS plan-4 C5 0.020 +AAS plan-4 C6 0.020 +AAS plan-4 H5 0.020 +AAS plan-5 C1 0.020 +AAS plan-5 C5 0.020 +AAS plan-5 C6 0.020 +AAS plan-5 H6 0.020 +AAS plan-6 C7 0.020 +AAS plan-6 C8 0.020 +AAS plan-6 O3 0.020 +AAS plan-6 O4 0.020 +AAS plan-7 C4 0.020 +AAS plan-7 HN21 0.020 +AAS plan-7 HN22 0.020 +AAS plan-7 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AAS ring-1 C1 NO +AAS ring-1 C2 NO +AAS ring-1 C3 NO +AAS ring-1 C4 NO +AAS ring-1 C5 NO +AAS ring-1 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AAS acedrg 300 "dictionary generator" +AAS acedrg_database 12 "data source" +AAS rdkit 2019.09.1 "Chemoinformatics tool" +AAS servalcat 0.4.88 'optimization tool' diff --git a/a/AC9.cif b/a/AC9.cif index 8e9d69fd2d..b457000e9d 100644 --- a/a/AC9.cif +++ b/a/AC9.cif @@ -7,61 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AC9 AC9 'TRISACETYLACETONATOCHROMIUM(III) ' NON-POLYMER 43 22 . +AC9 AC9 TRISACETYLACETONATOCHROMIUM(III) NON-POLYMER 42 21 . data_comp_AC9 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AC9 C15 C CH3 0.000 0.000 0.000 0.000 -AC9 H151 H H 0.000 -0.450 0.871 -0.399 -AC9 H152 H H 0.000 -0.751 -0.695 0.271 -AC9 H153 H H 0.000 0.571 0.255 0.854 -AC9 C13 C C 0.000 0.893 -0.611 -1.029 -AC9 C12 C C1 0.000 1.555 -1.810 -0.796 -AC9 H12 H H 0.000 1.452 -2.246 0.183 -AC9 C11 C C 0.000 2.325 -2.484 -1.700 -AC9 C14 C CH3 0.000 2.921 -3.821 -1.306 -AC9 H143 H H 0.000 2.371 -4.605 -1.760 -AC9 H142 H H 0.000 3.931 -3.870 -1.627 -AC9 H141 H H 0.000 2.884 -3.932 -0.252 -AC9 O5 O O2 0.000 2.627 -2.093 -2.856 -AC9 O6 O O2 0.000 0.965 0.048 -2.129 -AC9 CR CR CR 0.000 2.074 -0.422 -3.673 -AC9 O4 O O2 0.000 3.558 0.478 -2.856 -AC9 C8 C C 0.000 4.727 0.538 -3.281 -AC9 C10 C CH3 0.000 5.742 1.211 -2.369 -AC9 H103 H H 0.000 6.389 0.481 -1.952 -AC9 H102 H H 0.000 6.317 1.908 -2.925 -AC9 H101 H H 0.000 5.239 1.720 -1.586 -AC9 C7 C C1 0.000 5.179 -0.024 -4.460 -AC9 H7 H H 0.000 6.243 -0.015 -4.625 -AC9 C6 C C 0.000 4.353 -0.631 -5.511 -AC9 C9 C CH3 0.000 4.930 -1.105 -6.727 -AC9 H93 H H 0.000 4.153 -1.346 -7.396 -AC9 H92 H H 0.000 5.537 -0.343 -7.129 -AC9 H91 H H 0.000 5.508 -1.959 -6.513 -AC9 O3 O O2 0.000 3.149 -0.855 -5.244 -AC9 O2 O O2 0.000 1.536 1.256 -4.543 -AC9 C3 C C 0.000 0.451 1.485 -5.180 -AC9 C5 C CH3 0.000 0.318 2.879 -5.722 -AC9 H53 H H 0.000 1.045 3.504 -5.272 -AC9 H52 H H 0.000 0.464 2.865 -6.771 -AC9 H51 H H 0.000 -0.650 3.251 -5.506 -AC9 C2 C C1 0.000 -0.545 0.544 -5.383 -AC9 H2 H H 0.000 -1.457 0.887 -5.842 -AC9 C1 C C 0.000 -0.476 -0.793 -5.051 -AC9 O1 O O2 0.000 0.512 -1.316 -4.448 -AC9 C4 C CH3 0.000 -1.601 -1.723 -5.395 -AC9 H43 H H 0.000 -2.410 -1.166 -5.790 -AC9 H42 H H 0.000 -1.270 -2.425 -6.115 -AC9 H41 H H 0.000 -1.916 -2.234 -4.522 +AC9 CR CR CR CR 3.00 36.122 -8.452 45.009 +AC9 O1 O1 O O 0 36.610 -9.498 43.287 +AC9 O2 O2 O OC -1 37.225 -6.897 44.193 +AC9 O3 O3 O O 0 37.602 -9.905 45.001 +AC9 O4 O4 O OC -1 36.380 -8.418 47.067 +AC9 O5 O5 O O 0 35.673 -10.465 44.797 +AC9 O6 O6 O OC -1 34.116 -8.121 44.599 +AC9 C1 C1 C C 0 36.198 -8.904 42.274 +AC9 C2 C2 C C1 0 36.258 -7.487 42.146 +AC9 C3 C3 C C 0 36.760 -6.547 43.092 +AC9 C4 C4 C CH3 0 35.620 -9.737 41.161 +AC9 C5 C5 C CH3 0 36.742 -5.076 42.776 +AC9 C6 C6 C C 0 38.658 -9.471 45.496 +AC9 C7 C7 C C1 0 38.670 -8.616 46.636 +AC9 C8 C8 C C 0 37.551 -8.127 47.370 +AC9 C9 C9 C CH3 0 39.954 -9.879 44.848 +AC9 C10 C10 C CH3 0 37.764 -7.227 48.557 +AC9 C11 C11 C C 0 34.801 -10.816 45.614 +AC9 C12 C12 C C1 0 33.686 -9.990 45.937 +AC9 C13 C13 C C 0 33.386 -8.694 45.428 +AC9 C14 C14 C CH3 0 34.957 -12.162 46.268 +AC9 C15 C15 C CH3 0 32.149 -7.972 45.890 +AC9 H2 H2 H H 0 35.922 -7.122 41.327 +AC9 H41 H41 H H 0 35.642 -10.674 41.407 +AC9 H42 H42 H H 0 36.139 -9.606 40.354 +AC9 H43 H43 H H 0 34.703 -9.470 40.998 +AC9 H51 H51 H H 0 37.118 -4.576 43.516 +AC9 H52 H52 H H 0 35.830 -4.787 42.626 +AC9 H53 H53 H H 0 37.266 -4.909 41.978 +AC9 H7 H7 H H 0 39.532 -8.338 46.946 +AC9 H91 H91 H H 0 39.774 -10.453 44.087 +AC9 H92 H92 H H 0 40.501 -10.358 45.488 +AC9 H93 H93 H H 0 40.430 -9.090 44.547 +AC9 H101 H101 H H 0 36.908 -6.977 48.937 +AC9 H102 H102 H H 0 38.236 -6.428 48.279 +AC9 H103 H103 H H 0 38.288 -7.691 49.227 +AC9 H12 H12 H H 0 33.065 -10.349 46.571 +AC9 H141 H141 H H 0 35.761 -12.595 45.942 +AC9 H142 H142 H H 0 34.189 -12.716 46.059 +AC9 H143 H143 H H 0 35.019 -12.052 47.228 +AC9 H151 H151 H H 0 32.091 -7.108 45.453 +AC9 H152 H152 H H 0 32.187 -7.842 46.849 +AC9 H153 H153 H H 0 31.364 -8.495 45.669 loop_ _chem_comp_tree.comp_id @@ -69,107 +70,155 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -AC9 C15 n/a C13 START -AC9 H151 C15 . . -AC9 H152 C15 . . -AC9 H153 C15 . . -AC9 C13 C15 O6 . -AC9 C12 C13 C11 . -AC9 H12 C12 . . -AC9 C11 C12 O5 . -AC9 C14 C11 H141 . -AC9 H143 C14 . . -AC9 H142 C14 . . -AC9 H141 C14 . . -AC9 O5 C11 . . -AC9 O6 C13 CR . -AC9 CR O6 O2 . -AC9 O4 CR C8 . -AC9 C8 O4 C7 . -AC9 C10 C8 H101 . -AC9 H103 C10 . . -AC9 H102 C10 . . -AC9 H101 C10 . . -AC9 C7 C8 C6 . -AC9 H7 C7 . . -AC9 C6 C7 O3 . -AC9 C9 C6 H91 . -AC9 H93 C9 . . -AC9 H92 C9 . . -AC9 H91 C9 . . -AC9 O3 C6 . . -AC9 O2 CR C3 . -AC9 C3 O2 C2 . -AC9 C5 C3 H51 . -AC9 H53 C5 . . -AC9 H52 C5 . . -AC9 H51 C5 . . -AC9 C2 C3 C1 . -AC9 H2 C2 . . -AC9 C1 C2 C4 . -AC9 O1 C1 . . -AC9 C4 C1 H41 . -AC9 H43 C4 . . -AC9 H42 C4 . . -AC9 H41 C4 . END -AC9 CR O1 . ADD -AC9 CR O3 . ADD -AC9 CR O5 . ADD +AC9 C15 n/a C13 START +AC9 H151 C15 . . +AC9 H152 C15 . . +AC9 H153 C15 . . +AC9 C13 C15 O6 . +AC9 C12 C13 C11 . +AC9 H12 C12 . . +AC9 C11 C12 O5 . +AC9 C14 C11 H141 . +AC9 H143 C14 . . +AC9 H142 C14 . . +AC9 H141 C14 . . +AC9 O5 C11 . . +AC9 O6 C13 CR . +AC9 CR O6 O2 . +AC9 O4 CR C8 . +AC9 C8 O4 C7 . +AC9 C10 C8 H101 . +AC9 H103 C10 . . +AC9 H102 C10 . . +AC9 H101 C10 . . +AC9 C7 C8 C6 . +AC9 H7 C7 . . +AC9 C6 C7 O3 . +AC9 C9 C6 H91 . +AC9 H93 C9 . . +AC9 H92 C9 . . +AC9 H91 C9 . . +AC9 O3 C6 . . +AC9 O2 CR C3 . +AC9 C3 O2 C2 . +AC9 C5 C3 H51 . +AC9 H53 C5 . . +AC9 H52 C5 . . +AC9 H51 C5 . . +AC9 C2 C3 C1 . +AC9 H2 C2 . . +AC9 C1 C2 C4 . +AC9 O1 C1 . . +AC9 C4 C1 H41 . +AC9 H43 C4 . . +AC9 H42 C4 . . +AC9 H41 C4 . END +AC9 CR O1 . ADD +AC9 CR O3 . ADD +AC9 CR O5 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AC9 O1 O(CCC) +AC9 O2 O(CCC) +AC9 O3 O(CCC) +AC9 O4 O(CCC) +AC9 O5 O(CCC) +AC9 O6 O(CCC) +AC9 C1 C(CH3)(CCH)(O) +AC9 C2 C(CCO)2(H) +AC9 C3 C(CH3)(CCH)(O) +AC9 C4 C(CCO)(H)3 +AC9 C5 C(CCO)(H)3 +AC9 C6 C(CH3)(CCH)(O) +AC9 C7 C(CCO)2(H) +AC9 C8 C(CH3)(CCH)(O) +AC9 C9 C(CCO)(H)3 +AC9 C10 C(CCO)(H)3 +AC9 C11 C(CH3)(CCH)(O) +AC9 C12 C(CCO)2(H) +AC9 C13 C(CH3)(CCH)(O) +AC9 C14 C(CCO)(H)3 +AC9 C15 C(CCO)(H)3 +AC9 H2 H(CCC) +AC9 H41 H(CCHH) +AC9 H42 H(CCHH) +AC9 H43 H(CCHH) +AC9 H51 H(CCHH) +AC9 H52 H(CCHH) +AC9 H53 H(CCHH) +AC9 H7 H(CCC) +AC9 H91 H(CCHH) +AC9 H92 H(CCHH) +AC9 H93 H(CCHH) +AC9 H101 H(CCHH) +AC9 H102 H(CCHH) +AC9 H103 H(CCHH) +AC9 H12 H(CCC) +AC9 H141 H(CCHH) +AC9 H142 H(CCHH) +AC9 H143 H(CCHH) +AC9 H151 H(CCHH) +AC9 H152 H(CCHH) +AC9 H153 H(CCHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AC9 CR O1 single 1.961 0.020 1.961 0.020 -AC9 O2 CR single 1.965 0.020 1.965 0.020 -AC9 CR O3 single 1.952 0.020 1.952 0.020 -AC9 O4 CR single 1.918 0.020 1.918 0.020 -AC9 CR O5 single 1.941 0.020 1.941 0.020 -AC9 CR O6 single 1.959 0.020 1.959 0.020 -AC9 O1 C1 double 1.454 0.020 1.454 0.020 -AC9 C3 O2 single 1.454 0.020 1.454 0.020 -AC9 O3 C6 double 1.454 0.020 1.454 0.020 -AC9 C8 O4 single 1.454 0.020 1.454 0.020 -AC9 O5 C11 double 1.454 0.020 1.454 0.020 -AC9 O6 C13 single 1.454 0.020 1.454 0.020 -AC9 C1 C2 single 1.475 0.020 1.475 0.020 -AC9 C4 C1 single 1.500 0.020 1.500 0.020 -AC9 C2 C3 double 1.340 0.020 1.340 0.020 -AC9 H2 C2 single 1.082 0.013 0.975 0.010 -AC9 C5 C3 single 1.500 0.020 1.500 0.020 -AC9 H41 C4 single 1.089 0.010 0.989 0.005 -AC9 H42 C4 single 1.089 0.010 0.989 0.005 -AC9 H43 C4 single 1.089 0.010 0.989 0.005 -AC9 H51 C5 single 1.089 0.010 0.989 0.005 -AC9 H52 C5 single 1.089 0.010 0.989 0.005 -AC9 H53 C5 single 1.089 0.010 0.989 0.005 -AC9 C6 C7 single 1.475 0.020 1.475 0.020 -AC9 C9 C6 single 1.500 0.020 1.500 0.020 -AC9 C7 C8 double 1.340 0.020 1.340 0.020 -AC9 H7 C7 single 1.082 0.013 0.975 0.010 -AC9 C10 C8 single 1.500 0.020 1.500 0.020 -AC9 H91 C9 single 1.089 0.010 0.989 0.005 -AC9 H92 C9 single 1.089 0.010 0.989 0.005 -AC9 H93 C9 single 1.089 0.010 0.989 0.005 -AC9 H101 C10 single 1.089 0.010 0.989 0.005 -AC9 H102 C10 single 1.089 0.010 0.989 0.005 -AC9 H103 C10 single 1.089 0.010 0.989 0.005 -AC9 C11 C12 single 1.475 0.020 1.475 0.020 -AC9 C14 C11 single 1.500 0.020 1.500 0.020 -AC9 C12 C13 double 1.340 0.020 1.340 0.020 -AC9 H12 C12 single 1.082 0.013 0.975 0.010 -AC9 C13 C15 single 1.500 0.020 1.500 0.020 -AC9 H141 C14 single 1.089 0.010 0.989 0.005 -AC9 H142 C14 single 1.089 0.010 0.989 0.005 -AC9 H143 C14 single 1.089 0.010 0.989 0.005 -AC9 H151 C15 single 1.089 0.010 0.989 0.005 -AC9 H152 C15 single 1.089 0.010 0.989 0.005 -AC9 H153 C15 single 1.089 0.010 0.989 0.005 +AC9 CR O1 SING n 2.070 0.04 2.070 0.04 +AC9 CR O2 SING n 2.070 0.04 2.070 0.04 +AC9 CR O3 SING n 2.070 0.04 2.070 0.04 +AC9 CR O4 SING n 2.070 0.04 2.070 0.04 +AC9 CR O5 SING n 2.070 0.04 2.070 0.04 +AC9 CR O6 SING n 2.070 0.04 2.070 0.04 +AC9 O1 C1 DOUBLE n 1.242 0.0200 1.242 0.0200 +AC9 O2 C3 SINGLE n 1.242 0.0200 1.242 0.0200 +AC9 O3 C6 DOUBLE n 1.242 0.0200 1.242 0.0200 +AC9 O4 C8 SINGLE n 1.242 0.0200 1.242 0.0200 +AC9 O5 C11 DOUBLE n 1.242 0.0200 1.242 0.0200 +AC9 O6 C13 SINGLE n 1.242 0.0200 1.242 0.0200 +AC9 C1 C2 SINGLE n 1.413 0.0200 1.413 0.0200 +AC9 C1 C4 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C2 C3 DOUBLE n 1.413 0.0200 1.413 0.0200 +AC9 C3 C5 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C6 C7 SINGLE n 1.413 0.0200 1.413 0.0200 +AC9 C6 C9 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C7 C8 DOUBLE n 1.413 0.0200 1.413 0.0200 +AC9 C8 C10 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C11 C12 SINGLE n 1.413 0.0200 1.413 0.0200 +AC9 C11 C14 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C12 C13 DOUBLE n 1.413 0.0200 1.413 0.0200 +AC9 C13 C15 SINGLE n 1.502 0.0127 1.502 0.0127 +AC9 C2 H2 SINGLE n 1.085 0.0150 0.953 0.0200 +AC9 C4 H41 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C4 H42 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C4 H43 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C5 H51 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C5 H52 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C5 H53 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C7 H7 SINGLE n 1.085 0.0150 0.953 0.0200 +AC9 C9 H91 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C9 H92 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C9 H93 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C10 H101 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C10 H102 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C10 H103 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C12 H12 SINGLE n 1.085 0.0150 0.953 0.0200 +AC9 C14 H141 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C14 H142 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C14 H143 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C15 H151 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C15 H152 SINGLE n 1.092 0.0100 0.969 0.0173 +AC9 C15 H153 SINGLE n 1.092 0.0100 0.969 0.0173 loop_ _chem_comp_angle.comp_id @@ -178,90 +227,75 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AC9 H151 C15 H152 109.470 3.000 -AC9 H151 C15 H153 109.470 3.000 -AC9 H152 C15 H153 109.470 3.000 -AC9 H151 C15 C13 109.470 3.000 -AC9 H152 C15 C13 109.470 3.000 -AC9 H153 C15 C13 109.470 3.000 -AC9 C15 C13 C12 120.000 3.000 -AC9 C15 C13 O6 120.000 3.000 -AC9 C12 C13 O6 120.000 3.000 -AC9 C13 C12 H12 120.000 3.000 -AC9 C13 C12 C11 120.000 3.000 -AC9 H12 C12 C11 120.000 3.000 -AC9 C12 C11 C14 120.000 3.000 -AC9 C12 C11 O5 120.000 3.000 -AC9 C14 C11 O5 120.000 3.000 -AC9 C11 C14 H143 109.470 3.000 -AC9 C11 C14 H142 109.470 3.000 -AC9 C11 C14 H141 109.470 3.000 -AC9 H143 C14 H142 109.470 3.000 -AC9 H143 C14 H141 109.470 3.000 -AC9 H142 C14 H141 109.470 3.000 -AC9 C11 O5 CR 120.000 3.000 -AC9 C13 O6 CR 120.000 3.000 -AC9 O6 CR O4 90.000 3.000 -AC9 O6 CR O2 90.000 3.000 -AC9 O6 CR O1 90.000 3.000 -AC9 O6 CR O3 180.000 3.000 -AC9 O6 CR O5 90.000 3.000 -AC9 O4 CR O2 90.000 3.000 -AC9 O1 CR O3 90.000 3.000 -AC9 O1 CR O5 90.000 3.000 -AC9 O3 CR O5 90.000 3.000 -AC9 O4 CR O1 180.000 3.000 -AC9 O2 CR O1 90.000 3.000 -AC9 O4 CR O3 90.000 3.000 -AC9 O2 CR O3 90.000 3.000 -AC9 O4 CR O5 90.000 3.000 -AC9 O2 CR O5 180.000 3.000 -AC9 CR O4 C8 120.000 3.000 -AC9 O4 C8 C10 120.000 3.000 -AC9 O4 C8 C7 120.000 3.000 -AC9 C10 C8 C7 120.000 3.000 -AC9 C8 C10 H103 109.470 3.000 -AC9 C8 C10 H102 109.470 3.000 -AC9 C8 C10 H101 109.470 3.000 -AC9 H103 C10 H102 109.470 3.000 -AC9 H103 C10 H101 109.470 3.000 -AC9 H102 C10 H101 109.470 3.000 -AC9 C8 C7 H7 120.000 3.000 -AC9 C8 C7 C6 120.000 3.000 -AC9 H7 C7 C6 120.000 3.000 -AC9 C7 C6 C9 120.000 3.000 -AC9 C7 C6 O3 120.000 3.000 -AC9 C9 C6 O3 120.000 3.000 -AC9 C6 C9 H93 109.470 3.000 -AC9 C6 C9 H92 109.470 3.000 -AC9 C6 C9 H91 109.470 3.000 -AC9 H93 C9 H92 109.470 3.000 -AC9 H93 C9 H91 109.470 3.000 -AC9 H92 C9 H91 109.470 3.000 -AC9 C6 O3 CR 120.000 3.000 -AC9 CR O2 C3 120.000 3.000 -AC9 O2 C3 C5 120.000 3.000 -AC9 O2 C3 C2 120.000 3.000 -AC9 C5 C3 C2 120.000 3.000 -AC9 C3 C5 H53 109.470 3.000 -AC9 C3 C5 H52 109.470 3.000 -AC9 C3 C5 H51 109.470 3.000 -AC9 H53 C5 H52 109.470 3.000 -AC9 H53 C5 H51 109.470 3.000 -AC9 H52 C5 H51 109.470 3.000 -AC9 C3 C2 H2 120.000 3.000 -AC9 C3 C2 C1 120.000 3.000 -AC9 H2 C2 C1 120.000 3.000 -AC9 C2 C1 O1 120.000 3.000 -AC9 C2 C1 C4 120.000 3.000 -AC9 O1 C1 C4 120.000 3.000 -AC9 C1 O1 CR 120.000 3.000 -AC9 C1 C4 H43 109.470 3.000 -AC9 C1 C4 H42 109.470 3.000 -AC9 C1 C4 H41 109.470 3.000 -AC9 H43 C4 H42 109.470 3.000 -AC9 H43 C4 H41 109.470 3.000 -AC9 H42 C4 H41 109.470 3.000 +AC9 CR O1 C1 109.47 5.0 +AC9 CR O2 C3 109.47 5.0 +AC9 CR O3 C6 109.47 5.0 +AC9 CR O4 C8 109.47 5.0 +AC9 CR O5 C11 109.47 5.0 +AC9 CR O6 C13 109.47 5.0 +AC9 O1 C1 C2 123.011 3.00 +AC9 O1 C1 C4 118.522 2.41 +AC9 C2 C1 C4 118.467 3.00 +AC9 C1 C2 C3 127.851 1.50 +AC9 C1 C2 H2 116.074 2.14 +AC9 C3 C2 H2 116.074 2.14 +AC9 O2 C3 C2 123.011 3.00 +AC9 O2 C3 C5 118.522 2.41 +AC9 C2 C3 C5 118.467 3.00 +AC9 C1 C4 H41 109.680 1.50 +AC9 C1 C4 H42 109.680 1.50 +AC9 C1 C4 H43 109.680 1.50 +AC9 H41 C4 H42 109.384 2.05 +AC9 H41 C4 H43 109.384 2.05 +AC9 H42 C4 H43 109.384 2.05 +AC9 C3 C5 H51 109.680 1.50 +AC9 C3 C5 H52 109.680 1.50 +AC9 C3 C5 H53 109.680 1.50 +AC9 H51 C5 H52 109.384 2.05 +AC9 H51 C5 H53 109.384 2.05 +AC9 H52 C5 H53 109.384 2.05 +AC9 O3 C6 C7 123.011 3.00 +AC9 O3 C6 C9 118.522 2.41 +AC9 C7 C6 C9 118.467 3.00 +AC9 C6 C7 C8 127.851 1.50 +AC9 C6 C7 H7 116.074 2.14 +AC9 C8 C7 H7 116.074 2.14 +AC9 O4 C8 C7 123.011 3.00 +AC9 O4 C8 C10 118.522 2.41 +AC9 C7 C8 C10 118.467 3.00 +AC9 C6 C9 H91 109.680 1.50 +AC9 C6 C9 H92 109.680 1.50 +AC9 C6 C9 H93 109.680 1.50 +AC9 H91 C9 H92 109.384 2.05 +AC9 H91 C9 H93 109.384 2.05 +AC9 H92 C9 H93 109.384 2.05 +AC9 C8 C10 H101 109.680 1.50 +AC9 C8 C10 H102 109.680 1.50 +AC9 C8 C10 H103 109.680 1.50 +AC9 H101 C10 H102 109.384 2.05 +AC9 H101 C10 H103 109.384 2.05 +AC9 H102 C10 H103 109.384 2.05 +AC9 O5 C11 C12 123.011 3.00 +AC9 O5 C11 C14 118.522 2.41 +AC9 C12 C11 C14 118.467 3.00 +AC9 C11 C12 C13 127.851 1.50 +AC9 C11 C12 H12 116.074 2.14 +AC9 C13 C12 H12 116.074 2.14 +AC9 O6 C13 C12 123.011 3.00 +AC9 O6 C13 C15 118.522 2.41 +AC9 C12 C13 C15 118.467 3.00 +AC9 C11 C14 H141 109.680 1.50 +AC9 C11 C14 H142 109.680 1.50 +AC9 C11 C14 H143 109.680 1.50 +AC9 H141 C14 H142 109.384 2.05 +AC9 H141 C14 H143 109.384 2.05 +AC9 H142 C14 H143 109.384 2.05 +AC9 C13 C15 H151 109.680 1.50 +AC9 C13 C15 H152 109.680 1.50 +AC9 C13 C15 H153 109.680 1.50 +AC9 H151 C15 H152 109.384 2.05 +AC9 H151 C15 H153 109.384 2.05 +AC9 H152 C15 H153 109.384 2.05 loop_ _chem_comp_tor.comp_id @@ -273,90 +307,67 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AC9 var_1 H153 C15 C13 O6 -117.733 20.000 1 -AC9 var_2 C15 C13 C12 C11 180.000 20.000 1 -AC9 var_3 C13 C12 C11 O5 0.000 20.000 1 -AC9 var_4 C12 C11 C14 H141 -16.484 20.000 1 -AC9 var_5 C12 C11 O5 CR 0.000 20.000 1 -AC9 var_6 C15 C13 O6 CR 180.000 20.000 1 -AC9 var_7 C13 O6 CR O5 0.000 20.000 1 -AC9 var_8 C1 O1 CR O2 0.000 20.000 1 -AC9 var_9 C6 O3 CR O4 0.000 20.000 1 -AC9 var_10 C11 O5 CR O6 0.000 20.000 1 -AC9 var_11 C8 O4 CR O3 0.000 20.000 1 -AC9 var_12 CR O4 C8 C7 0.000 20.000 1 -AC9 var_13 O4 C8 C10 H101 -12.443 20.000 1 -AC9 var_14 O4 C8 C7 C6 0.000 20.000 1 -AC9 var_15 C8 C7 C6 O3 0.000 20.000 1 -AC9 var_16 C7 C6 C9 H91 69.512 20.000 1 -AC9 var_17 C7 C6 O3 CR 0.000 20.000 1 -AC9 var_18 C3 O2 CR O1 0.000 20.000 1 -AC9 var_19 CR O2 C3 C2 0.000 20.000 1 -AC9 var_20 O2 C3 C5 H51 -134.154 20.000 1 -AC9 var_21 O2 C3 C2 C1 0.000 20.000 1 -AC9 var_22 C3 C2 C1 C4 180.000 20.000 1 -AC9 var_23 C2 C1 O1 CR 0.000 20.000 1 -AC9 var_24 C2 C1 C4 H41 -126.400 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -AC9 chir_01 CR O6 O3 O2 cross4 O1 O5 O4 . . +AC9 sp2_sp2_1 O3 C6 C7 C8 0.000 5.0 2 +AC9 sp2_sp3_1 O3 C6 C9 H91 0.000 20.0 6 +AC9 sp2_sp2_2 C6 C7 C8 O4 0.000 5.0 2 +AC9 sp2_sp3_2 O4 C8 C10 H101 0.000 20.0 6 +AC9 sp2_sp2_3 O5 C11 C12 C13 0.000 5.0 2 +AC9 sp2_sp3_3 O5 C11 C14 H141 0.000 20.0 6 +AC9 sp2_sp2_4 C11 C12 C13 O6 0.000 5.0 2 +AC9 sp2_sp3_4 O6 C13 C15 H151 0.000 20.0 6 +AC9 sp2_sp2_5 O1 C1 C2 C3 0.000 5.0 2 +AC9 sp2_sp3_5 O1 C1 C4 H41 0.000 20.0 6 +AC9 sp2_sp2_6 C1 C2 C3 O2 0.000 5.0 2 +AC9 sp2_sp3_6 O2 C3 C5 H51 0.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -AC9 plan-1 C1 0.020 -AC9 plan-1 O1 0.020 -AC9 plan-1 C2 0.020 -AC9 plan-1 C4 0.020 -AC9 plan-1 H2 0.020 -AC9 plan-2 C2 0.020 -AC9 plan-2 C1 0.020 -AC9 plan-2 C3 0.020 -AC9 plan-2 H2 0.020 -AC9 plan-3 C3 0.020 -AC9 plan-3 O2 0.020 -AC9 plan-3 C2 0.020 -AC9 plan-3 C5 0.020 -AC9 plan-3 H2 0.020 -AC9 plan-4 C6 0.020 -AC9 plan-4 O3 0.020 -AC9 plan-4 C7 0.020 -AC9 plan-4 C9 0.020 -AC9 plan-4 H7 0.020 -AC9 plan-5 C7 0.020 -AC9 plan-5 C6 0.020 -AC9 plan-5 C8 0.020 -AC9 plan-5 H7 0.020 -AC9 plan-6 C8 0.020 -AC9 plan-6 O4 0.020 -AC9 plan-6 C7 0.020 +AC9 plan-1 C1 0.020 +AC9 plan-1 C2 0.020 +AC9 plan-1 C4 0.020 +AC9 plan-1 O1 0.020 +AC9 plan-2 C1 0.020 +AC9 plan-2 C2 0.020 +AC9 plan-2 C3 0.020 +AC9 plan-2 H2 0.020 +AC9 plan-3 C2 0.020 +AC9 plan-3 C3 0.020 +AC9 plan-3 C5 0.020 +AC9 plan-3 O2 0.020 +AC9 plan-4 C6 0.020 +AC9 plan-4 C7 0.020 +AC9 plan-4 C9 0.020 +AC9 plan-4 O3 0.020 +AC9 plan-5 C6 0.020 +AC9 plan-5 C7 0.020 +AC9 plan-5 C8 0.020 +AC9 plan-5 H7 0.020 AC9 plan-6 C10 0.020 -AC9 plan-6 H7 0.020 +AC9 plan-6 C7 0.020 +AC9 plan-6 C8 0.020 +AC9 plan-6 O4 0.020 AC9 plan-7 C11 0.020 -AC9 plan-7 O5 0.020 AC9 plan-7 C12 0.020 AC9 plan-7 C14 0.020 -AC9 plan-7 H12 0.020 -AC9 plan-8 C12 0.020 +AC9 plan-7 O5 0.020 AC9 plan-8 C11 0.020 +AC9 plan-8 C12 0.020 AC9 plan-8 C13 0.020 AC9 plan-8 H12 0.020 -AC9 plan-9 C13 0.020 -AC9 plan-9 O6 0.020 AC9 plan-9 C12 0.020 +AC9 plan-9 C13 0.020 AC9 plan-9 C15 0.020 -AC9 plan-9 H12 0.020 +AC9 plan-9 O6 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AC9 acedrg 300 "dictionary generator" +AC9 acedrg_database 12 "data source" +AC9 rdkit 2019.09.1 "Chemoinformatics tool" +AC9 servalcat 0.4.88 'optimization tool' diff --git a/b/B15.cif b/b/B15.cif index ad2e012f4e..d97441923c 100644 --- a/b/B15.cif +++ b/b/B15.cif @@ -7,71 +7,72 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B15 B15 '"[2,2'-({4-[({2-[4-(AMINOSULFONYL)PH' NON-POLYMER 53 32 . +B15 B15 "[2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER" NON-POLYMER 52 31 . data_comp_B15 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B15 O6 O O -0.500 0.000 0.000 0.000 -B15 C22 C C 0.000 -0.869 0.889 -0.142 -B15 O4 O O2 -0.500 -1.077 1.791 0.700 -B15 CU CU CU 0.000 -1.408 3.023 -0.178 -B15 O3 O O2 -0.500 -2.460 3.919 -0.908 -B15 C20 C C 0.000 -3.014 3.120 -1.695 -B15 O5 O O -0.500 -2.946 3.151 -2.943 -B15 C21 C CH2 0.000 -1.762 0.975 -1.351 -B15 H211 H H 0.000 -1.368 0.218 -2.032 -B15 H212 H H 0.000 -1.565 1.968 -1.760 -B15 N18 N NT 0.000 -3.185 0.791 -1.194 -B15 C19 C CH2 0.000 -3.825 2.078 -0.827 -B15 H192 H H 0.000 -3.713 2.320 0.232 -B15 H191 H H 0.000 -4.881 2.120 -1.099 -B15 C17 C CH2 0.000 -3.425 -0.152 -0.097 -B15 H171 H H 0.000 -3.245 0.347 0.857 -B15 H172 H H 0.000 -2.747 -1.003 -0.195 -B15 C15 C CR6 0.000 -4.851 -0.635 -0.152 -B15 C16 C CR16 0.000 -5.818 -0.015 0.618 -B15 H16 H H 0.000 -5.547 0.812 1.262 -B15 C12 C CR16 0.000 -5.187 -1.698 -0.973 -B15 H12 H H 0.000 -4.424 -2.179 -1.573 -B15 C11 C CR16 0.000 -6.490 -2.145 -1.028 -B15 H11 H H 0.000 -6.751 -2.977 -1.670 -B15 C13 C CR6 0.000 -7.471 -1.524 -0.254 -B15 C14 C CR16 0.000 -7.127 -0.449 0.568 -B15 H14 H H 0.000 -7.885 0.042 1.165 -B15 C10 C C 0.000 -8.870 -1.998 -0.308 -B15 O10 O O 0.000 -9.169 -2.930 -1.029 -B15 N9 N NH1 0.000 -9.816 -1.396 0.440 -B15 HN9 H H 0.000 -9.568 -0.620 1.038 -B15 C8 C CH2 0.000 -11.203 -1.865 0.386 -B15 H81 H H 0.000 -11.244 -2.911 0.698 -B15 H82 H H 0.000 -11.577 -1.776 -0.635 -B15 C7 C CH2 0.000 -12.065 -1.018 1.324 -B15 H71 H H 0.000 -12.021 0.028 1.012 -B15 H72 H H 0.000 -11.688 -1.108 2.345 -B15 C1 C CR6 0.000 -13.491 -1.501 1.268 -B15 C6 C CR16 0.000 -14.369 -0.961 0.347 -B15 H6 H H 0.000 -14.032 -0.188 -0.333 -B15 C5 C CR16 0.000 -15.677 -1.407 0.293 -B15 H5 H H 0.000 -16.362 -0.988 -0.433 -B15 C4 C CR6 0.000 -16.109 -2.387 1.167 -B15 S S ST 0.000 -17.776 -2.951 1.103 -B15 O1 O OS 0.000 -17.768 -4.248 1.683 -B15 O2 O OS 0.000 -18.240 -2.639 -0.204 -B15 N1 N NH2 0.000 -18.661 -2.002 2.133 -B15 HN12 H H 0.000 -18.721 -0.995 1.994 -B15 HN11 H H 0.000 -19.159 -2.411 2.922 -B15 C3 C CR16 0.000 -15.231 -2.928 2.088 -B15 H3 H H 0.000 -15.568 -3.699 2.769 -B15 C2 C CR16 0.000 -13.922 -2.485 2.138 -B15 H2 H H 0.000 -13.235 -2.909 2.860 +B15 CU CU CU CU 2.00 -24.777 2.874 -2.450 +B15 C1 C1 C CR6 0 -26.283 -2.144 1.005 +B15 C2 C2 C CR16 0 -25.425 -3.188 0.669 +B15 C3 C3 C CR16 0 -24.739 -3.200 -0.531 +B15 C4 C4 C CR6 0 -24.914 -2.158 -1.431 +B15 C5 C5 C CR16 0 -25.764 -1.106 -1.120 +B15 C6 C6 C CR16 0 -26.439 -1.111 0.086 +B15 C7 C7 C CH2 0 -27.020 -2.132 2.327 +B15 C8 C8 C CH2 0 -26.403 -1.212 3.377 +B15 C16 C16 C CR16 0 -22.616 0.479 1.379 +B15 C10 C10 C C 0 -24.149 -1.159 4.477 +B15 C11 C11 C CR16 0 -22.691 0.826 4.110 +B15 C12 C12 C CR16 0 -21.983 1.711 3.313 +B15 C13 C13 C CR6 0 -23.431 -0.205 3.546 +B15 C14 C14 C CR16 0 -23.328 -0.401 2.175 +B15 C15 C15 C CR6 0 -21.931 1.549 1.935 +B15 C17 C17 C CH2 0 -21.138 2.499 1.055 +B15 C19 C19 C CH2 0 -22.904 4.176 0.400 +B15 C20 C20 C C 0 -24.338 3.847 0.017 +B15 C21 C21 C CH2 0 -21.226 3.397 -1.322 +B15 C22 C22 C C 0 -22.124 3.284 -2.552 +B15 N1 N1 N N32 0 -22.504 -1.813 -2.668 +B15 N9 N9 N NH1 0 -25.259 -1.808 4.075 +B15 N18 N18 N N30 0 -21.934 3.132 -0.037 +B15 O1 O1 O O 0 -24.052 -3.524 -3.447 +B15 O2 O2 O O 0 -24.555 -1.149 -3.802 +B15 O10 O10 O O 0 -23.575 -1.524 5.504 +B15 O3 O3 O OC -1 -24.763 4.313 -1.061 +B15 O4 O4 O OC -1 -22.873 2.286 -2.623 +B15 O5 O5 O O 0 -24.989 3.134 0.809 +B15 O6 O6 O O 0 -22.045 4.193 -3.405 +B15 S S S S3 0 -24.034 -2.182 -2.967 +B15 H2 H2 H H 0 -25.300 -3.898 1.278 +B15 H3 H3 H H 0 -24.165 -3.911 -0.739 +B15 H5 H5 H H 0 -25.884 -0.399 -1.721 +B15 H6 H6 H H 0 -27.015 -0.392 0.293 +B15 H71 H71 H H 0 -27.051 -3.042 2.688 +B15 H72 H72 H H 0 -27.945 -1.850 2.172 +B15 H81 H81 H H 0 -27.088 -0.992 4.037 +B15 H82 H82 H H 0 -26.130 -0.380 2.949 +B15 H16 H16 H H 0 -22.594 0.348 0.445 +B15 H11 H11 H H 0 -22.725 0.970 5.040 +B15 H12 H12 H H 0 -21.522 2.430 3.715 +B15 H14 H14 H H 0 -23.788 -1.108 1.773 +B15 H171 H171 H H 0 -20.385 1.989 0.661 +B15 H172 H172 H H 0 -20.743 3.215 1.621 +B15 H191 H191 H H 0 -22.866 4.286 1.371 +B15 H192 H192 H H 0 -22.669 5.040 0.004 +B15 H211 H211 H H 0 -20.838 4.296 -1.300 +B15 H212 H212 H H 0 -20.486 2.768 -1.434 +B15 HN11 HN11 H H 0 -22.138 -2.322 -2.080 +B15 HN12 HN12 H H 0 -22.367 -0.969 -2.579 +B15 HN9 HN9 H H 0 -25.307 -2.658 4.260 loop_ _chem_comp_tree.comp_id @@ -79,127 +80,185 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B15 O6 n/a C22 START -B15 C22 O6 C21 . -B15 O4 C22 CU . -B15 CU O4 O3 . -B15 O3 CU C20 . -B15 C20 O3 O5 . -B15 O5 C20 . . -B15 C21 C22 N18 . -B15 H211 C21 . . -B15 H212 C21 . . -B15 N18 C21 C17 . -B15 C19 N18 H191 . -B15 H192 C19 . . -B15 H191 C19 . . -B15 C17 N18 C15 . -B15 H171 C17 . . -B15 H172 C17 . . -B15 C15 C17 C12 . -B15 C16 C15 H16 . -B15 H16 C16 . . -B15 C12 C15 C11 . -B15 H12 C12 . . -B15 C11 C12 C13 . -B15 H11 C11 . . -B15 C13 C11 C10 . -B15 C14 C13 H14 . -B15 H14 C14 . . -B15 C10 C13 N9 . -B15 O10 C10 . . -B15 N9 C10 C8 . -B15 HN9 N9 . . -B15 C8 N9 C7 . -B15 H81 C8 . . -B15 H82 C8 . . -B15 C7 C8 C1 . -B15 H71 C7 . . -B15 H72 C7 . . -B15 C1 C7 C6 . -B15 C6 C1 C5 . -B15 H6 C6 . . -B15 C5 C6 C4 . -B15 H5 C5 . . -B15 C4 C5 C3 . -B15 S C4 N1 . -B15 O1 S . . -B15 O2 S . . -B15 N1 S HN11 . -B15 HN12 N1 . . -B15 HN11 N1 . . -B15 C3 C4 C2 . -B15 H3 C3 . . -B15 C2 C3 H2 . -B15 H2 C2 . END -B15 C1 C2 . ADD -B15 C16 C14 . ADD -B15 C19 C20 . ADD +B15 O6 n/a C22 START +B15 C22 O6 C21 . +B15 O4 C22 CU . +B15 CU O4 O3 . +B15 O3 CU C20 . +B15 C20 O3 O5 . +B15 O5 C20 . . +B15 C21 C22 N18 . +B15 H211 C21 . . +B15 H212 C21 . . +B15 N18 C21 C17 . +B15 C19 N18 H191 . +B15 H192 C19 . . +B15 H191 C19 . . +B15 C17 N18 C15 . +B15 H171 C17 . . +B15 H172 C17 . . +B15 C15 C17 C12 . +B15 C16 C15 H16 . +B15 H16 C16 . . +B15 C12 C15 C11 . +B15 H12 C12 . . +B15 C11 C12 C13 . +B15 H11 C11 . . +B15 C13 C11 C10 . +B15 C14 C13 H14 . +B15 H14 C14 . . +B15 C10 C13 N9 . +B15 O10 C10 . . +B15 N9 C10 C8 . +B15 HN9 N9 . . +B15 C8 N9 C7 . +B15 H81 C8 . . +B15 H82 C8 . . +B15 C7 C8 C1 . +B15 H71 C7 . . +B15 H72 C7 . . +B15 C1 C7 C6 . +B15 C6 C1 C5 . +B15 H6 C6 . . +B15 C5 C6 C4 . +B15 H5 C5 . . +B15 C4 C5 C3 . +B15 S C4 N1 . +B15 O1 S . . +B15 O2 S . . +B15 N1 S HN11 . +B15 HN12 N1 . . +B15 HN11 N1 . . +B15 C3 C4 C2 . +B15 H3 C3 . . +B15 C2 C3 H2 . +B15 H2 C2 . END +B15 C1 C2 . ADD +B15 C16 C14 . ADD +B15 C19 C20 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B15 C1 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B15 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B15 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +B15 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +B15 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +B15 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B15 C7 C(C[6a]C[6a]2)(CHHN)(H)2 +B15 C8 C(CC[6a]HH)(NCH)(H)2 +B15 C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B15 C10 C(C[6a]C[6a]2)(NCH)(O) +B15 C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +B15 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B15 C13 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +B15 C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +B15 C15 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +B15 C17 C(C[6a]C[6a]2)(NCC)(H)2 +B15 C19 C(COO)(NCC)(H)2 +B15 C20 C(CHHN)(O)2 +B15 C21 C(COO)(NCC)(H)2 +B15 C22 C(CHHN)(O)2 +B15 N1 N(SC[6a]OO)(H)2 +B15 N9 N(CC[6a]O)(CCHH)(H) +B15 N18 N(CC[6a]HH)(CCHH)2 +B15 O1 O(SC[6a]NO) +B15 O2 O(SC[6a]NO) +B15 O10 O(CC[6a]N) +B15 O3 O(CCO) +B15 O4 O(CCO) +B15 O5 O(CCO) +B15 O6 O(CCO) +B15 S S(C[6a]C[6a]2)(NHH)(O)2 +B15 H2 H(C[6a]C[6a]2) +B15 H3 H(C[6a]C[6a]2) +B15 H5 H(C[6a]C[6a]2) +B15 H6 H(C[6a]C[6a]2) +B15 H71 H(CC[6a]CH) +B15 H72 H(CC[6a]CH) +B15 H81 H(CCHN) +B15 H82 H(CCHN) +B15 H16 H(C[6a]C[6a]2) +B15 H11 H(C[6a]C[6a]2) +B15 H12 H(C[6a]C[6a]2) +B15 H14 H(C[6a]C[6a]2) +B15 H171 H(CC[6a]HN) +B15 H172 H(CC[6a]HN) +B15 H191 H(CCHN) +B15 H192 H(CCHN) +B15 H211 H(CCHN) +B15 H212 H(CCHN) +B15 HN11 H(NHS) +B15 HN12 H(NHS) +B15 HN9 H(NCC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B15 C1 C2 single 1.390 0.020 1.390 0.020 -B15 C6 C1 double 1.390 0.020 1.390 0.020 -B15 C1 C7 single 1.511 0.020 1.511 0.020 -B15 C2 C3 double 1.390 0.020 1.390 0.020 -B15 H2 C2 single 1.082 0.013 0.975 0.010 -B15 C3 C4 single 1.390 0.020 1.390 0.020 -B15 H3 C3 single 1.082 0.013 0.975 0.010 -B15 C4 C5 double 1.390 0.020 1.390 0.020 -B15 S C4 single 1.595 0.020 1.595 0.020 -B15 C5 C6 single 1.390 0.020 1.390 0.020 -B15 H5 C5 single 1.082 0.013 0.975 0.010 -B15 H6 C6 single 1.082 0.013 0.975 0.010 -B15 C7 C8 single 1.524 0.020 1.524 0.020 -B15 H71 C7 single 1.089 0.010 0.989 0.005 -B15 H72 C7 single 1.089 0.010 0.989 0.005 -B15 C8 N9 single 1.450 0.020 1.450 0.020 -B15 H81 C8 single 1.089 0.010 0.989 0.005 -B15 H82 C8 single 1.089 0.010 0.989 0.005 -B15 C16 C14 single 1.390 0.020 1.390 0.020 -B15 C16 C15 double 1.390 0.020 1.390 0.020 -B15 H16 C16 single 1.082 0.013 0.975 0.010 -B15 C10 C13 single 1.500 0.020 1.500 0.020 -B15 N9 C10 single 1.330 0.020 1.330 0.020 -B15 O10 C10 double 1.220 0.020 1.220 0.020 -B15 C11 C12 double 1.390 0.020 1.390 0.020 -B15 C13 C11 single 1.390 0.020 1.390 0.020 -B15 H11 C11 single 1.082 0.013 0.975 0.010 -B15 C12 C15 single 1.390 0.020 1.390 0.020 -B15 H12 C12 single 1.082 0.013 0.975 0.010 -B15 C14 C13 double 1.390 0.020 1.390 0.020 -B15 H14 C14 single 1.082 0.013 0.975 0.010 -B15 C15 C17 single 1.511 0.020 1.511 0.020 -B15 C17 N18 single 1.469 0.020 1.469 0.020 -B15 H171 C17 single 1.089 0.010 0.989 0.005 -B15 H172 C17 single 1.089 0.010 0.989 0.005 -B15 C19 C20 single 1.510 0.020 1.510 0.020 -B15 C19 N18 single 1.469 0.020 1.469 0.020 -B15 H191 C19 single 1.089 0.010 0.989 0.005 -B15 H192 C19 single 1.089 0.010 0.989 0.005 -B15 C20 O3 deloc 1.454 0.020 1.454 0.020 -B15 O5 C20 deloc 1.220 0.020 1.220 0.020 -B15 C21 C22 single 1.510 0.020 1.510 0.020 -B15 N18 C21 single 1.469 0.020 1.469 0.020 -B15 H211 C21 single 1.089 0.010 0.989 0.005 -B15 H212 C21 single 1.089 0.010 0.989 0.005 -B15 O4 C22 deloc 1.454 0.020 1.454 0.020 -B15 C22 O6 deloc 1.220 0.020 1.220 0.020 -B15 N1 S single 1.600 0.020 1.600 0.020 -B15 HN11 N1 single 1.036 0.016 0.914 0.007 -B15 HN12 N1 single 1.036 0.016 0.914 0.007 -B15 HN9 N9 single 1.016 0.010 0.899 0.007 -B15 O1 S double 1.436 0.020 1.436 0.020 -B15 O2 S double 1.436 0.020 1.436 0.020 -B15 O3 CU single 2.010 0.020 2.010 0.020 -B15 CU O4 single 2.010 0.020 2.010 0.020 +B15 O3 CU SING n 2.000 0.04 2.000 0.04 +B15 O4 CU SING n 2.000 0.04 2.000 0.04 +B15 C1 C2 DOUBLE y 1.390 0.0116 1.390 0.0116 +B15 C1 C6 SINGLE y 1.390 0.0116 1.390 0.0116 +B15 C1 C7 SINGLE n 1.510 0.0117 1.510 0.0117 +B15 C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 +B15 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +B15 C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +B15 C4 S SINGLE n 1.767 0.0100 1.767 0.0100 +B15 C5 C6 DOUBLE y 1.382 0.0100 1.382 0.0100 +B15 C7 C8 SINGLE n 1.509 0.0200 1.509 0.0200 +B15 C8 N9 SINGLE n 1.459 0.0100 1.459 0.0100 +B15 C16 C14 DOUBLE y 1.384 0.0100 1.384 0.0100 +B15 C16 C15 SINGLE y 1.388 0.0100 1.388 0.0100 +B15 C10 C13 SINGLE n 1.501 0.0108 1.501 0.0108 +B15 C10 N9 SINGLE n 1.337 0.0100 1.337 0.0100 +B15 C10 O10 DOUBLE n 1.230 0.0143 1.230 0.0143 +B15 C11 C12 SINGLE y 1.384 0.0100 1.384 0.0100 +B15 C11 C13 DOUBLE y 1.387 0.0100 1.387 0.0100 +B15 C12 C15 DOUBLE y 1.388 0.0100 1.388 0.0100 +B15 C13 C14 SINGLE y 1.387 0.0100 1.387 0.0100 +B15 C15 C17 SINGLE n 1.513 0.0116 1.513 0.0116 +B15 C17 N18 SINGLE n 1.473 0.0128 1.473 0.0128 +B15 C19 C20 SINGLE n 1.518 0.0200 1.518 0.0200 +B15 C19 N18 SINGLE n 1.455 0.0175 1.455 0.0175 +B15 C20 O3 SINGLE n 1.249 0.0161 1.249 0.0161 +B15 C20 O5 DOUBLE n 1.249 0.0161 1.249 0.0161 +B15 C21 C22 SINGLE n 1.518 0.0200 1.518 0.0200 +B15 C21 N18 SINGLE n 1.455 0.0175 1.455 0.0175 +B15 C22 O4 SINGLE n 1.249 0.0161 1.249 0.0161 +B15 C22 O6 DOUBLE n 1.249 0.0161 1.249 0.0161 +B15 N1 S SINGLE n 1.602 0.0108 1.602 0.0108 +B15 O1 S DOUBLE n 1.426 0.0100 1.426 0.0100 +B15 O2 S DOUBLE n 1.426 0.0100 1.426 0.0100 +B15 C2 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +B15 C3 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +B15 C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +B15 C6 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +B15 C7 H71 SINGLE n 1.092 0.0100 0.979 0.0168 +B15 C7 H72 SINGLE n 1.092 0.0100 0.979 0.0168 +B15 C8 H81 SINGLE n 1.092 0.0100 0.976 0.0137 +B15 C8 H82 SINGLE n 1.092 0.0100 0.976 0.0137 +B15 C16 H16 SINGLE n 1.085 0.0150 0.944 0.0143 +B15 C11 H11 SINGLE n 1.085 0.0150 0.942 0.0169 +B15 C12 H12 SINGLE n 1.085 0.0150 0.944 0.0143 +B15 C14 H14 SINGLE n 1.085 0.0150 0.942 0.0169 +B15 C17 H171 SINGLE n 1.092 0.0100 0.991 0.0200 +B15 C17 H172 SINGLE n 1.092 0.0100 0.991 0.0200 +B15 C19 H191 SINGLE n 1.092 0.0100 0.978 0.0115 +B15 C19 H192 SINGLE n 1.092 0.0100 0.978 0.0115 +B15 C21 H211 SINGLE n 1.092 0.0100 0.978 0.0115 +B15 C21 H212 SINGLE n 1.092 0.0100 0.978 0.0115 +B15 N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +B15 N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +B15 N9 HN9 SINGLE n 1.013 0.0120 0.868 0.0200 loop_ _chem_comp_angle.comp_id @@ -208,99 +267,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B15 O6 C22 O4 119.000 3.000 -B15 O6 C22 C21 120.500 3.000 -B15 O4 C22 C21 120.000 3.000 -B15 C22 O4 CU 120.000 3.000 -B15 O4 CU O3 144.000 3.000 -B15 CU O3 C20 120.000 3.000 -B15 O3 C20 O5 119.000 3.000 -B15 O3 C20 C19 120.000 3.000 -B15 O5 C20 C19 120.500 3.000 -B15 C22 C21 H211 109.470 3.000 -B15 C22 C21 H212 109.470 3.000 -B15 C22 C21 N18 109.500 3.000 -B15 H211 C21 H212 107.900 3.000 -B15 H211 C21 N18 109.470 3.000 -B15 H212 C21 N18 109.470 3.000 -B15 C21 N18 C19 109.470 3.000 -B15 C21 N18 C17 109.470 3.000 -B15 C19 N18 C17 109.470 3.000 -B15 N18 C19 H192 109.470 3.000 -B15 N18 C19 H191 109.470 3.000 -B15 N18 C19 C20 109.500 3.000 -B15 H192 C19 H191 107.900 3.000 -B15 H192 C19 C20 109.470 3.000 -B15 H191 C19 C20 109.470 3.000 -B15 N18 C17 H171 109.470 3.000 -B15 N18 C17 H172 109.470 3.000 -B15 N18 C17 C15 109.500 3.000 -B15 H171 C17 H172 107.900 3.000 -B15 H171 C17 C15 109.470 3.000 -B15 H172 C17 C15 109.470 3.000 -B15 C17 C15 C16 120.000 3.000 -B15 C17 C15 C12 120.000 3.000 -B15 C16 C15 C12 120.000 3.000 -B15 C15 C16 H16 120.000 3.000 -B15 C15 C16 C14 120.000 3.000 -B15 H16 C16 C14 120.000 3.000 -B15 C15 C12 H12 120.000 3.000 -B15 C15 C12 C11 120.000 3.000 -B15 H12 C12 C11 120.000 3.000 -B15 C12 C11 H11 120.000 3.000 -B15 C12 C11 C13 120.000 3.000 -B15 H11 C11 C13 120.000 3.000 -B15 C11 C13 C14 120.000 3.000 -B15 C11 C13 C10 120.000 3.000 -B15 C14 C13 C10 120.000 3.000 -B15 C13 C14 H14 120.000 3.000 -B15 C13 C14 C16 120.000 3.000 -B15 H14 C14 C16 120.000 3.000 -B15 C13 C10 O10 120.500 3.000 -B15 C13 C10 N9 120.000 3.000 -B15 O10 C10 N9 123.000 3.000 -B15 C10 N9 HN9 120.000 3.000 -B15 C10 N9 C8 121.500 3.000 -B15 HN9 N9 C8 118.500 3.000 -B15 N9 C8 H81 109.470 3.000 -B15 N9 C8 H82 109.470 3.000 -B15 N9 C8 C7 112.000 3.000 -B15 H81 C8 H82 107.900 3.000 -B15 H81 C8 C7 109.470 3.000 -B15 H82 C8 C7 109.470 3.000 -B15 C8 C7 H71 109.470 3.000 -B15 C8 C7 H72 109.470 3.000 -B15 C8 C7 C1 109.470 3.000 -B15 H71 C7 H72 107.900 3.000 -B15 H71 C7 C1 109.470 3.000 -B15 H72 C7 C1 109.470 3.000 -B15 C7 C1 C6 120.000 3.000 -B15 C7 C1 C2 120.000 3.000 -B15 C6 C1 C2 120.000 3.000 -B15 C1 C6 H6 120.000 3.000 -B15 C1 C6 C5 120.000 3.000 -B15 H6 C6 C5 120.000 3.000 -B15 C6 C5 H5 120.000 3.000 -B15 C6 C5 C4 120.000 3.000 -B15 H5 C5 C4 120.000 3.000 -B15 C5 C4 S 120.000 3.000 -B15 C5 C4 C3 120.000 3.000 -B15 S C4 C3 120.000 3.000 -B15 C4 S O1 109.500 3.000 -B15 C4 S O2 109.500 3.000 -B15 C4 S N1 109.500 3.000 -B15 O1 S O2 109.500 3.000 -B15 O1 S N1 109.500 3.000 -B15 O2 S N1 109.500 3.000 -B15 S N1 HN12 120.000 3.000 -B15 S N1 HN11 120.000 3.000 -B15 HN12 N1 HN11 120.000 3.000 -B15 C4 C3 H3 120.000 3.000 -B15 C4 C3 C2 120.000 3.000 -B15 H3 C3 C2 120.000 3.000 -B15 C3 C2 H2 120.000 3.000 -B15 C3 C2 C1 120.000 3.000 -B15 H2 C2 C1 120.000 3.000 +B15 CU O3 C20 109.47 5.0 +B15 CU O4 C22 109.47 5.0 +B15 C2 C1 C6 118.016 1.50 +B15 C2 C1 C7 120.992 1.98 +B15 C6 C1 C7 120.992 1.98 +B15 C1 C2 C3 121.323 1.50 +B15 C1 C2 H2 119.412 1.50 +B15 C3 C2 H2 119.265 1.50 +B15 C2 C3 C4 119.420 1.50 +B15 C2 C3 H3 120.348 1.50 +B15 C4 C3 H3 120.231 1.50 +B15 C3 C4 C5 120.498 1.50 +B15 C3 C4 S 119.751 1.50 +B15 C5 C4 S 119.751 1.50 +B15 C4 C5 C6 119.420 1.50 +B15 C4 C5 H5 120.231 1.50 +B15 C6 C5 H5 120.348 1.50 +B15 C1 C6 C5 121.323 1.50 +B15 C1 C6 H6 119.412 1.50 +B15 C5 C6 H6 119.265 1.50 +B15 C1 C7 C8 112.595 3.00 +B15 C1 C7 H71 109.203 1.50 +B15 C1 C7 H72 109.203 1.50 +B15 C8 C7 H71 108.963 1.50 +B15 C8 C7 H72 108.963 1.50 +B15 H71 C7 H72 107.848 1.76 +B15 C7 C8 N9 112.312 1.50 +B15 C7 C8 H81 109.173 1.50 +B15 C7 C8 H82 109.173 1.50 +B15 N9 C8 H81 109.119 1.50 +B15 N9 C8 H82 109.119 1.50 +B15 H81 C8 H82 108.141 1.50 +B15 C14 C16 C15 120.814 1.50 +B15 C14 C16 H16 119.607 1.50 +B15 C15 C16 H16 119.580 1.50 +B15 C13 C10 N9 116.944 1.50 +B15 C13 C10 O10 120.935 1.50 +B15 N9 C10 O10 122.121 1.50 +B15 C12 C11 C13 120.469 1.50 +B15 C12 C11 H11 119.673 1.50 +B15 C13 C11 H11 119.858 1.50 +B15 C11 C12 C15 120.814 1.50 +B15 C11 C12 H12 119.607 1.50 +B15 C15 C12 H12 119.580 1.50 +B15 C10 C13 C11 120.514 3.00 +B15 C10 C13 C14 120.514 3.00 +B15 C11 C13 C14 118.973 1.50 +B15 C16 C14 C13 120.469 1.50 +B15 C16 C14 H14 119.673 1.50 +B15 C13 C14 H14 119.858 1.50 +B15 C16 C15 C12 118.462 1.50 +B15 C16 C15 C17 120.769 1.50 +B15 C12 C15 C17 120.769 1.50 +B15 C15 C17 N18 113.238 2.75 +B15 C15 C17 H171 108.995 1.50 +B15 C15 C17 H172 108.995 1.50 +B15 N18 C17 H171 108.917 1.50 +B15 N18 C17 H172 108.917 1.50 +B15 H171 C17 H172 107.886 1.50 +B15 C20 C19 N18 113.086 1.50 +B15 C20 C19 H191 108.753 1.50 +B15 C20 C19 H192 108.753 1.50 +B15 N18 C19 H191 109.208 1.79 +B15 N18 C19 H192 109.208 1.79 +B15 H191 C19 H192 107.736 1.69 +B15 C19 C20 O3 117.195 2.24 +B15 C19 C20 O5 117.195 2.24 +B15 O3 C20 O5 125.611 1.50 +B15 C22 C21 N18 113.086 1.50 +B15 C22 C21 H211 108.753 1.50 +B15 C22 C21 H212 108.753 1.50 +B15 N18 C21 H211 109.208 1.79 +B15 N18 C21 H212 109.208 1.79 +B15 H211 C21 H212 107.736 1.69 +B15 C21 C22 O4 117.195 2.24 +B15 C21 C22 O6 117.195 2.24 +B15 O4 C22 O6 125.611 1.50 +B15 S N1 HN11 113.417 3.00 +B15 S N1 HN12 113.417 3.00 +B15 HN11 N1 HN12 116.246 3.00 +B15 C8 N9 C10 122.339 1.50 +B15 C8 N9 HN9 117.929 3.00 +B15 C10 N9 HN9 119.733 3.00 +B15 C17 N18 C19 112.666 3.00 +B15 C17 N18 C21 112.666 3.00 +B15 C19 N18 C21 112.602 3.00 +B15 C4 S N1 108.409 1.50 +B15 C4 S O1 107.403 1.50 +B15 C4 S O2 107.403 1.50 +B15 N1 S O1 107.150 1.50 +B15 N1 S O2 107.150 1.50 +B15 O1 S O2 119.006 1.50 loop_ _chem_comp_tor.comp_id @@ -312,35 +370,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B15 var_1 O6 C22 O4 CU 143.407 20.000 1 -B15 var_2 C22 O4 CU O3 0.000 20.000 1 -B15 var_3 C20 O3 CU O4 0.000 20.000 1 -B15 var_4 CU O3 C20 O5 -113.271 20.000 1 -B15 var_5 O6 C22 C21 N18 115.538 20.000 3 -B15 var_6 C22 C21 N18 C17 -31.921 20.000 1 -B15 var_7 C21 N18 C19 C20 38.039 20.000 1 -B15 var_8 N18 C19 C20 O3 -119.200 20.000 3 -B15 var_9 C21 N18 C17 C15 -165.126 20.000 1 -B15 var_10 N18 C17 C15 C12 84.674 20.000 2 -B15 CONST_1 C17 C15 C16 C14 180.000 0.000 0 -B15 CONST_2 C15 C16 C14 C13 0.000 0.000 0 -B15 CONST_3 C17 C15 C12 C11 180.000 0.000 0 -B15 CONST_4 C15 C12 C11 C13 0.000 0.000 0 -B15 CONST_5 C12 C11 C13 C10 180.000 0.000 0 -B15 CONST_6 C11 C13 C14 C16 0.000 0.000 0 -B15 var_11 C11 C13 C10 N9 -179.998 20.000 1 -B15 CONST_7 C13 C10 N9 C8 180.000 0.000 0 -B15 var_12 C10 N9 C8 C7 179.955 20.000 3 -B15 var_13 N9 C8 C7 C1 179.974 20.000 3 -B15 var_14 C8 C7 C1 C6 -89.955 20.000 2 -B15 CONST_8 C7 C1 C2 C3 180.000 0.000 0 -B15 CONST_9 C7 C1 C6 C5 180.000 0.000 0 -B15 CONST_10 C1 C6 C5 C4 0.000 0.000 0 -B15 CONST_11 C6 C5 C4 C3 0.000 0.000 0 -B15 var_15 C5 C4 S N1 -90.268 20.000 1 -B15 var_16 C4 S N1 HN11 -119.995 20.000 1 -B15 CONST_12 C5 C4 C3 C2 0.000 0.000 0 -B15 CONST_13 C4 C3 C2 C1 0.000 0.000 0 +B15 const_0 C7 C1 C2 C3 180.000 0.0 1 +B15 const_1 C7 C1 C6 C5 180.000 0.0 1 +B15 sp2_sp3_1 C2 C1 C7 C8 -90.000 20.0 6 +B15 const_2 C13 C11 C12 C15 0.000 0.0 1 +B15 const_3 C12 C11 C13 C10 180.000 0.0 1 +B15 const_4 C11 C12 C15 C17 180.000 0.0 1 +B15 const_5 C10 C13 C14 C16 180.000 0.0 1 +B15 sp2_sp3_2 C16 C15 C17 N18 -90.000 20.0 6 +B15 sp3_sp3_1 C15 C17 N18 C19 -60.000 10.0 3 +B15 sp2_sp3_3 O3 C20 C19 N18 120.000 20.0 6 +B15 sp3_sp3_2 C20 C19 N18 C17 180.000 10.0 3 +B15 sp2_sp3_4 O4 C22 C21 N18 120.000 20.0 6 +B15 sp3_sp3_3 C22 C21 N18 C17 -60.000 10.0 3 +B15 const_6 C1 C2 C3 C4 0.000 0.0 1 +B15 sp3_sp3_4 HN11 N1 S O1 -60.000 10.0 3 +B15 const_7 C2 C3 C4 S 180.000 0.0 1 +B15 sp2_sp3_5 C3 C4 S N1 30.000 20.0 6 +B15 const_8 S C4 C5 C6 180.000 0.0 1 +B15 const_9 C4 C5 C6 C1 0.000 0.0 1 +B15 sp3_sp3_5 C1 C7 C8 N9 180.000 10.0 3 +B15 sp2_sp3_6 C10 N9 C8 C7 120.000 20.0 6 +B15 const_10 C13 C14 C16 C15 0.000 0.0 1 +B15 const_11 C17 C15 C16 C14 180.000 0.0 1 +B15 sp2_sp2_1 N9 C10 C13 C11 180.000 5.0 2 +B15 sp2_sp2_2 O10 C10 N9 C8 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -350,62 +404,79 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -B15 chir_01 N18 C17 C19 C21 negativ . . . . . -B15 chir_02 S C4 N1 O1 positiv . . . . . -B15 chir_03 CU . . O4 cross5 . O3 . . . +B15 chir_1 N18 C19 C21 C17 both +B15 chir_2 S O1 O2 N1 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B15 plan-1 C1 0.020 -B15 plan-1 C2 0.020 -B15 plan-1 C6 0.020 -B15 plan-1 C7 0.020 -B15 plan-1 C3 0.020 -B15 plan-1 C4 0.020 -B15 plan-1 C5 0.020 -B15 plan-1 H2 0.020 -B15 plan-1 H3 0.020 -B15 plan-1 S 0.020 -B15 plan-1 H5 0.020 -B15 plan-1 H6 0.020 -B15 plan-2 C16 0.020 -B15 plan-2 C14 0.020 -B15 plan-2 C15 0.020 -B15 plan-2 H16 0.020 +B15 plan-1 C1 0.020 +B15 plan-1 C2 0.020 +B15 plan-1 C3 0.020 +B15 plan-1 C4 0.020 +B15 plan-1 C5 0.020 +B15 plan-1 C6 0.020 +B15 plan-1 C7 0.020 +B15 plan-1 H2 0.020 +B15 plan-1 H3 0.020 +B15 plan-1 H5 0.020 +B15 plan-1 H6 0.020 +B15 plan-1 S 0.020 +B15 plan-2 C10 0.020 B15 plan-2 C11 0.020 B15 plan-2 C12 0.020 B15 plan-2 C13 0.020 +B15 plan-2 C14 0.020 +B15 plan-2 C15 0.020 +B15 plan-2 C16 0.020 +B15 plan-2 C17 0.020 B15 plan-2 H11 0.020 B15 plan-2 H12 0.020 -B15 plan-2 C10 0.020 B15 plan-2 H14 0.020 -B15 plan-2 C17 0.020 +B15 plan-2 H16 0.020 B15 plan-3 C10 0.020 B15 plan-3 C13 0.020 -B15 plan-3 N9 0.020 +B15 plan-3 N9 0.020 B15 plan-3 O10 0.020 -B15 plan-3 HN9 0.020 -B15 plan-4 C20 0.020 B15 plan-4 C19 0.020 -B15 plan-4 O3 0.020 -B15 plan-4 O5 0.020 -B15 plan-5 C22 0.020 +B15 plan-4 C20 0.020 +B15 plan-4 O3 0.020 +B15 plan-4 O5 0.020 B15 plan-5 C21 0.020 -B15 plan-5 O4 0.020 -B15 plan-5 O6 0.020 -B15 plan-6 N1 0.020 -B15 plan-6 S 0.020 -B15 plan-6 HN11 0.020 -B15 plan-6 HN12 0.020 -B15 plan-7 N9 0.020 -B15 plan-7 C8 0.020 -B15 plan-7 C10 0.020 -B15 plan-7 HN9 0.020 +B15 plan-5 C22 0.020 +B15 plan-5 O4 0.020 +B15 plan-5 O6 0.020 +B15 plan-6 C10 0.020 +B15 plan-6 C8 0.020 +B15 plan-6 HN9 0.020 +B15 plan-6 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B15 ring-1 C1 YES +B15 ring-1 C2 YES +B15 ring-1 C3 YES +B15 ring-1 C4 YES +B15 ring-1 C5 YES +B15 ring-1 C6 YES +B15 ring-2 C16 YES +B15 ring-2 C11 YES +B15 ring-2 C12 YES +B15 ring-2 C13 YES +B15 ring-2 C14 YES +B15 ring-2 C15 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B15 acedrg 300 "dictionary generator" +B15 acedrg_database 12 "data source" +B15 rdkit 2019.09.1 "Chemoinformatics tool" +B15 servalcat 0.4.88 'optimization tool' diff --git a/b/B17.cif b/b/B17.cif index d7451ea541..90810a17ef 100644 --- a/b/B17.cif +++ b/b/B17.cif @@ -7,72 +7,73 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B17 B17 '{1-[4-(AMINOSULFONYL)PHENYL]-11-[(CA' NON-POLYMER 54 31 . +B17 B17 . NON-POLYMER 53 30 . data_comp_B17 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B17 O6 O O -0.500 0.000 0.000 0.000 -B17 C17 C C 0.000 0.824 -0.818 -0.466 -B17 O5 O O2 -0.500 1.076 -0.968 -1.682 -B17 CU1 CU CU 0.000 2.549 -1.408 -1.964 -B17 O3 O O2 -0.500 3.970 -2.008 -1.830 -B17 C14 C C 0.000 3.780 -2.742 -0.834 -B17 O4 O O -0.500 4.528 -2.863 0.161 -B17 C11 C CH2 0.000 2.449 -3.461 -1.077 -B17 H112 H H 0.000 2.634 -4.534 -1.162 -B17 H111 H H 0.000 2.010 -3.094 -2.007 -B17 C16 C CH2 0.000 1.672 -1.783 0.369 -B17 H161 H H 0.000 1.376 -1.631 1.409 -B17 H162 H H 0.000 2.710 -1.471 0.238 -B17 N1 N NT 0.000 1.538 -3.211 0.020 -B17 C8 C CH2 0.000 0.156 -3.532 -0.361 -B17 H81 H H 0.000 0.123 -4.528 -0.806 -B17 H82 H H 0.000 -0.201 -2.798 -1.087 -B17 C15 C CH2 0.000 -0.737 -3.497 0.882 -B17 H152 H H 0.000 -0.329 -4.167 1.642 -B17 H153 H H 0.000 -1.745 -3.822 0.615 -B17 O14 O O2 0.000 -0.786 -2.164 1.396 -B17 C13 C CH2 0.000 -1.597 -2.021 2.563 -B17 H131 H H 0.000 -1.207 -2.660 3.358 -B17 H132 H H 0.000 -2.623 -2.316 2.332 -B17 C12 C CH2 0.000 -1.576 -0.562 3.023 -B17 H121 H H 0.000 -0.542 -0.242 3.170 -B17 H122 H H 0.000 -2.122 -0.469 3.965 -B17 O11 O O2 0.000 -2.194 0.260 2.030 -B17 C10 C CH2 0.000 -2.226 1.649 2.362 -B17 H101 H H 0.000 -1.206 2.015 2.495 -B17 H102 H H 0.000 -2.785 1.788 3.290 -B17 C9 C CH2 0.000 -2.906 2.427 1.234 -B17 H91 H H 0.000 -2.399 2.217 0.291 -B17 H92 H H 0.000 -2.851 3.497 1.446 -B17 N8 N NH1 0.000 -4.310 2.020 1.136 -B17 HN8 H H 0.000 -4.678 1.321 1.766 -B17 C7 C C 0.000 -5.110 2.577 0.206 -B17 O7 O O 0.000 -4.667 3.418 -0.551 -B17 C1 C CR6 0.000 -6.527 2.165 0.106 -B17 C6 C CR16 0.000 -7.037 1.195 0.971 -B17 H6 H H 0.000 -6.397 0.744 1.720 -B17 C5 C CR16 0.000 -8.358 0.811 0.869 -B17 H5 H H 0.000 -8.755 0.059 1.540 -B17 C4 C CR6 0.000 -9.177 1.385 -0.087 -B17 C3 C CR16 0.000 -8.677 2.347 -0.947 -B17 H3 H H 0.000 -9.323 2.793 -1.693 -B17 C2 C CR16 0.000 -7.358 2.741 -0.855 -B17 H2 H H 0.000 -6.968 3.494 -1.529 -B17 S S ST 0.000 -10.863 0.889 -0.210 -B17 O1 O OS 0.000 -11.553 1.965 -0.830 -B17 O2 O OS 0.000 -11.221 0.365 1.061 -B17 N N NH2 0.000 -10.924 -0.379 -1.273 -B17 HN2 H H 0.000 -11.809 -0.830 -1.498 -B17 HN1 H H 0.000 -10.077 -0.729 -1.718 +B17 CU1 CU1 CU CU 2.00 10.655 -4.466 -0.794 +B17 S S S S3 0 14.404 -5.605 2.810 +B17 N N N N32 0 13.593 -5.066 1.538 +B17 O1 O1 O O 0 15.740 -5.852 2.381 +B17 O2 O2 O O 0 13.645 -6.685 3.351 +B17 C1 C1 C CR6 0 14.547 -2.331 5.985 +B17 C2 C2 C CR16 0 14.559 -3.677 6.339 +B17 C3 C3 C CR16 0 14.482 -4.671 5.383 +B17 C4 C4 C CR6 0 14.474 -4.332 4.039 +B17 C5 C5 C CR16 0 14.536 -2.999 3.661 +B17 C6 C6 C CR16 0 14.609 -2.016 4.629 +B17 C7 C7 C C 0 14.675 -1.318 7.104 +B17 O7 O7 O O 0 15.340 -1.604 8.104 +B17 N8 N8 N NH1 0 14.049 -0.125 7.049 +B17 C9 C9 C CH2 0 12.902 0.328 6.266 +B17 C10 C10 C CH2 0 11.762 0.851 7.113 +B17 O11 O11 O O2 0 10.877 -0.230 7.401 +B17 C12 C12 C CH2 0 9.462 -0.152 7.256 +B17 C13 C13 C CH2 0 8.999 -1.170 6.255 +B17 O14 O14 O O2 0 9.037 -0.643 4.931 +B17 C15 C15 C CH2 0 10.089 -0.929 4.000 +B17 C8 C8 C CH2 0 9.531 -1.216 2.630 +B17 N1 N1 N N30 0 10.122 -2.432 2.006 +B17 C11 C11 C CH2 0 11.267 -2.201 1.073 +B17 C14 C14 C C 0 10.880 -1.679 -0.315 +B17 O3 O3 O OC -1 10.758 -2.511 -1.244 +B17 O4 O4 O O 0 10.728 -0.445 -0.432 +B17 C16 C16 C CH2 0 9.184 -3.530 1.630 +B17 C17 C17 C C 0 9.796 -4.925 1.718 +B17 O5 O5 O OC -1 9.869 -5.590 0.662 +B17 O6 O6 O O 0 10.181 -5.305 2.844 +B17 HN1 HN1 H H 0 13.973 -4.412 1.129 +B17 HN2 HN2 H H 0 13.279 -5.694 1.041 +B17 H2 H2 H H 0 14.540 -3.921 7.248 +B17 H3 H3 H H 0 14.443 -5.570 5.642 +B17 H5 H5 H H 0 14.534 -2.767 2.754 +B17 H6 H6 H H 0 14.636 -1.116 4.359 +B17 HN8 HN8 H H 0 14.394 0.496 7.553 +B17 H91 H91 H H 0 12.571 -0.405 5.717 +B17 H92 H92 H H 0 13.196 1.037 5.657 +B17 H101 H101 H H 0 11.294 1.569 6.630 +B17 H102 H102 H H 0 12.112 1.226 7.951 +B17 H121 H121 H H 0 9.190 0.747 6.962 +B17 H122 H122 H H 0 9.034 -0.328 8.123 +B17 H131 H131 H H 0 8.077 -1.436 6.469 +B17 H132 H132 H H 0 9.561 -1.974 6.320 +B17 H152 H152 H H 0 10.620 -1.700 4.302 +B17 H153 H153 H H 0 10.692 -0.155 3.936 +B17 H81 H81 H H 0 9.699 -0.435 2.061 +B17 H82 H82 H H 0 8.557 -1.314 2.707 +B17 H111 H111 H H 0 11.767 -3.034 0.965 +B17 H112 H112 H H 0 11.881 -1.556 1.481 +B17 H161 H161 H H 0 8.860 -3.383 0.718 +B17 H162 H162 H H 0 8.404 -3.508 2.221 loop_ _chem_comp_tree.comp_id @@ -80,127 +81,186 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B17 O6 n/a C17 START -B17 C17 O6 C16 . -B17 O5 C17 CU1 . -B17 CU1 O5 O3 . -B17 O3 CU1 C14 . -B17 C14 O3 C11 . -B17 O4 C14 . . -B17 C11 C14 H111 . -B17 H112 C11 . . -B17 H111 C11 . . -B17 C16 C17 N1 . -B17 H161 C16 . . -B17 H162 C16 . . -B17 N1 C16 C8 . -B17 C8 N1 C15 . -B17 H81 C8 . . -B17 H82 C8 . . -B17 C15 C8 O14 . -B17 H152 C15 . . -B17 H153 C15 . . -B17 O14 C15 C13 . -B17 C13 O14 C12 . -B17 H131 C13 . . -B17 H132 C13 . . -B17 C12 C13 O11 . -B17 H121 C12 . . -B17 H122 C12 . . -B17 O11 C12 C10 . -B17 C10 O11 C9 . -B17 H101 C10 . . -B17 H102 C10 . . -B17 C9 C10 N8 . -B17 H91 C9 . . -B17 H92 C9 . . -B17 N8 C9 C7 . -B17 HN8 N8 . . -B17 C7 N8 C1 . -B17 O7 C7 . . -B17 C1 C7 C6 . -B17 C6 C1 C5 . -B17 H6 C6 . . -B17 C5 C6 C4 . -B17 H5 C5 . . -B17 C4 C5 S . -B17 C3 C4 C2 . -B17 H3 C3 . . -B17 C2 C3 H2 . -B17 H2 C2 . . -B17 S C4 N . -B17 O1 S . . -B17 O2 S . . -B17 N S HN1 . -B17 HN2 N . . -B17 HN1 N . END -B17 C1 C2 . ADD -B17 N1 C11 . ADD +B17 O6 n/a C17 START +B17 C17 O6 C16 . +B17 O5 C17 CU1 . +B17 CU1 O5 O3 . +B17 O3 CU1 C14 . +B17 C14 O3 C11 . +B17 O4 C14 . . +B17 C11 C14 H111 . +B17 H112 C11 . . +B17 H111 C11 . . +B17 C16 C17 N1 . +B17 H161 C16 . . +B17 H162 C16 . . +B17 N1 C16 C8 . +B17 C8 N1 C15 . +B17 H81 C8 . . +B17 H82 C8 . . +B17 C15 C8 O14 . +B17 H152 C15 . . +B17 H153 C15 . . +B17 O14 C15 C13 . +B17 C13 O14 C12 . +B17 H131 C13 . . +B17 H132 C13 . . +B17 C12 C13 O11 . +B17 H121 C12 . . +B17 H122 C12 . . +B17 O11 C12 C10 . +B17 C10 O11 C9 . +B17 H101 C10 . . +B17 H102 C10 . . +B17 C9 C10 N8 . +B17 H91 C9 . . +B17 H92 C9 . . +B17 N8 C9 C7 . +B17 HN8 N8 . . +B17 C7 N8 C1 . +B17 O7 C7 . . +B17 C1 C7 C6 . +B17 C6 C1 C5 . +B17 H6 C6 . . +B17 C5 C6 C4 . +B17 H5 C5 . . +B17 C4 C5 S . +B17 C3 C4 C2 . +B17 H3 C3 . . +B17 C2 C3 H2 . +B17 H2 C2 . . +B17 S C4 N . +B17 O1 S . . +B17 O2 S . . +B17 N S HN1 . +B17 HN2 N . . +B17 HN1 N . END +B17 C1 C2 . ADD +B17 N1 C11 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B17 S S(C[6a]C[6a]2)(NHH)(O)2 +B17 N N(SC[6a]OO)(H)2 +B17 O1 O(SC[6a]NO) +B17 O2 O(SC[6a]NO) +B17 C1 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,2|H<1>} +B17 C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B17 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +B17 C4 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +B17 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>} +B17 C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +B17 C7 C(C[6a]C[6a]2)(NCH)(O) +B17 O7 O(CC[6a]N) +B17 N8 N(CC[6a]O)(CCHH)(H) +B17 C9 C(CHHO)(NCH)(H)2 +B17 C10 C(CHHN)(OC)(H)2 +B17 O11 O(CCHH)2 +B17 C12 C(CHHO)(OC)(H)2 +B17 C13 C(CHHO)(OC)(H)2 +B17 O14 O(CCHH)2 +B17 C15 C(CHHN)(OC)(H)2 +B17 C8 C(CHHO)(NCC)(H)2 +B17 N1 N(CCHH)3 +B17 C11 C(COO)(NCC)(H)2 +B17 C14 C(CHHN)(O)2 +B17 O3 O(CCO) +B17 O4 O(CCO) +B17 C16 C(COO)(NCC)(H)2 +B17 C17 C(CHHN)(O)2 +B17 O5 O(CCO) +B17 O6 O(CCO) +B17 HN1 H(NHS) +B17 HN2 H(NHS) +B17 H2 H(C[6a]C[6a]2) +B17 H3 H(C[6a]C[6a]2) +B17 H5 H(C[6a]C[6a]2) +B17 H6 H(C[6a]C[6a]2) +B17 HN8 H(NCC) +B17 H91 H(CCHN) +B17 H92 H(CCHN) +B17 H101 H(CCHO) +B17 H102 H(CCHO) +B17 H121 H(CCHO) +B17 H122 H(CCHO) +B17 H131 H(CCHO) +B17 H132 H(CCHO) +B17 H152 H(CCHO) +B17 H153 H(CCHO) +B17 H81 H(CCHN) +B17 H82 H(CCHN) +B17 H111 H(CCHN) +B17 H112 H(CCHN) +B17 H161 H(CCHN) +B17 H162 H(CCHN) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B17 N S single 1.600 0.020 1.600 0.020 -B17 O1 S double 1.436 0.020 1.436 0.020 -B17 O2 S double 1.436 0.020 1.436 0.020 -B17 S C4 single 1.595 0.020 1.595 0.020 -B17 HN1 N single 1.036 0.016 0.914 0.007 -B17 HN2 N single 1.036 0.016 0.914 0.007 -B17 C1 C2 single 1.390 0.020 1.390 0.020 -B17 C6 C1 double 1.390 0.020 1.390 0.020 -B17 C1 C7 single 1.500 0.020 1.500 0.020 -B17 C2 C3 double 1.390 0.020 1.390 0.020 -B17 H2 C2 single 1.082 0.013 0.975 0.010 -B17 C3 C4 single 1.390 0.020 1.390 0.020 -B17 H3 C3 single 1.082 0.013 0.975 0.010 -B17 C4 C5 double 1.390 0.020 1.390 0.020 -B17 C5 C6 single 1.390 0.020 1.390 0.020 -B17 H5 C5 single 1.082 0.013 0.975 0.010 -B17 H6 C6 single 1.082 0.013 0.975 0.010 -B17 O7 C7 double 1.220 0.020 1.220 0.020 -B17 C7 N8 single 1.330 0.020 1.330 0.020 -B17 N8 C9 single 1.450 0.020 1.450 0.020 -B17 HN8 N8 single 1.016 0.010 0.899 0.007 -B17 C9 C10 single 1.524 0.020 1.524 0.020 -B17 H91 C9 single 1.089 0.010 0.989 0.005 -B17 H92 C9 single 1.089 0.010 0.989 0.005 -B17 C10 O11 single 1.426 0.020 1.426 0.020 -B17 H101 C10 single 1.089 0.010 0.989 0.005 -B17 H102 C10 single 1.089 0.010 0.989 0.005 -B17 O11 C12 single 1.426 0.020 1.426 0.020 -B17 C12 C13 single 1.524 0.020 1.524 0.020 -B17 H121 C12 single 1.089 0.010 0.989 0.005 -B17 H122 C12 single 1.089 0.010 0.989 0.005 -B17 C13 O14 single 1.426 0.020 1.426 0.020 -B17 H131 C13 single 1.089 0.010 0.989 0.005 -B17 H132 C13 single 1.089 0.010 0.989 0.005 -B17 O14 C15 single 1.426 0.020 1.426 0.020 -B17 C15 C8 single 1.524 0.020 1.524 0.020 -B17 H152 C15 single 1.089 0.010 0.989 0.005 -B17 H153 C15 single 1.089 0.010 0.989 0.005 -B17 C8 N1 single 1.469 0.020 1.469 0.020 -B17 H81 C8 single 1.089 0.010 0.989 0.005 -B17 H82 C8 single 1.089 0.010 0.989 0.005 -B17 N1 C11 single 1.469 0.020 1.469 0.020 -B17 N1 C16 single 1.469 0.020 1.469 0.020 -B17 C11 C14 single 1.510 0.020 1.510 0.020 -B17 H111 C11 single 1.089 0.010 0.989 0.005 -B17 H112 C11 single 1.089 0.010 0.989 0.005 -B17 C14 O3 deloc 1.454 0.020 1.454 0.020 -B17 O4 C14 deloc 1.220 0.020 1.220 0.020 -B17 O3 CU1 single 2.010 0.020 2.010 0.020 -B17 C16 C17 single 1.510 0.020 1.510 0.020 -B17 H161 C16 single 1.089 0.010 0.989 0.005 -B17 H162 C16 single 1.089 0.010 0.989 0.005 -B17 O5 C17 deloc 1.454 0.020 1.454 0.020 -B17 C17 O6 deloc 1.220 0.020 1.220 0.020 -B17 CU1 O5 single 2.010 0.020 2.010 0.020 +B17 O3 CU1 SING n 2.000 0.04 2.000 0.04 +B17 O5 CU1 SING n 2.000 0.04 2.000 0.04 +B17 S N SINGLE n 1.602 0.0108 1.602 0.0108 +B17 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +B17 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +B17 S C4 SINGLE n 1.767 0.0100 1.767 0.0100 +B17 C1 C2 DOUBLE y 1.389 0.0100 1.389 0.0100 +B17 C1 C6 SINGLE y 1.389 0.0100 1.389 0.0100 +B17 C1 C7 SINGLE n 1.501 0.0108 1.501 0.0108 +B17 C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +B17 C3 C4 DOUBLE y 1.387 0.0100 1.387 0.0100 +B17 C4 C5 SINGLE y 1.387 0.0100 1.387 0.0100 +B17 C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +B17 C7 O7 DOUBLE n 1.230 0.0143 1.230 0.0143 +B17 C7 N8 SINGLE n 1.337 0.0100 1.337 0.0100 +B17 N8 C9 SINGLE n 1.454 0.0100 1.454 0.0100 +B17 C9 C10 SINGLE n 1.506 0.0200 1.506 0.0200 +B17 C10 O11 SINGLE n 1.419 0.0115 1.419 0.0115 +B17 O11 C12 SINGLE n 1.419 0.0100 1.419 0.0100 +B17 C12 C13 SINGLE n 1.499 0.0100 1.499 0.0100 +B17 C13 O14 SINGLE n 1.419 0.0100 1.419 0.0100 +B17 O14 C15 SINGLE n 1.427 0.0107 1.427 0.0107 +B17 C15 C8 SINGLE n 1.504 0.0100 1.504 0.0100 +B17 C8 N1 SINGLE n 1.471 0.0115 1.471 0.0115 +B17 N1 C11 SINGLE n 1.462 0.0151 1.462 0.0151 +B17 N1 C16 SINGLE n 1.462 0.0151 1.462 0.0151 +B17 C11 C14 SINGLE n 1.518 0.0200 1.518 0.0200 +B17 C14 O3 SINGLE n 1.249 0.0161 1.249 0.0161 +B17 C14 O4 DOUBLE n 1.249 0.0161 1.249 0.0161 +B17 C16 C17 SINGLE n 1.518 0.0200 1.518 0.0200 +B17 C17 O5 SINGLE n 1.249 0.0161 1.249 0.0161 +B17 C17 O6 DOUBLE n 1.249 0.0161 1.249 0.0161 +B17 N HN1 SINGLE n 1.018 0.0520 0.860 0.0200 +B17 N HN2 SINGLE n 1.018 0.0520 0.860 0.0200 +B17 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +B17 C3 H3 SINGLE n 1.085 0.0150 0.937 0.0168 +B17 C5 H5 SINGLE n 1.085 0.0150 0.937 0.0168 +B17 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +B17 N8 HN8 SINGLE n 1.013 0.0120 0.868 0.0200 +B17 C9 H91 SINGLE n 1.092 0.0100 0.979 0.0175 +B17 C9 H92 SINGLE n 1.092 0.0100 0.979 0.0175 +B17 C10 H101 SINGLE n 1.092 0.0100 0.982 0.0191 +B17 C10 H102 SINGLE n 1.092 0.0100 0.982 0.0191 +B17 C12 H121 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C12 H122 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C13 H131 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C13 H132 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C15 H152 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C15 H153 SINGLE n 1.092 0.0100 0.983 0.0114 +B17 C8 H81 SINGLE n 1.092 0.0100 0.980 0.0176 +B17 C8 H82 SINGLE n 1.092 0.0100 0.980 0.0176 +B17 C11 H111 SINGLE n 1.092 0.0100 0.978 0.0115 +B17 C11 H112 SINGLE n 1.092 0.0100 0.978 0.0115 +B17 C16 H161 SINGLE n 1.092 0.0100 0.978 0.0115 +B17 C16 H162 SINGLE n 1.092 0.0100 0.978 0.0115 loop_ _chem_comp_angle.comp_id @@ -209,101 +269,100 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B17 O6 C17 O5 119.000 3.000 -B17 O6 C17 C16 120.500 3.000 -B17 O5 C17 C16 120.000 3.000 -B17 C17 O5 CU1 120.000 3.000 -B17 O5 CU1 O3 180.000 3.000 -B17 CU1 O3 C14 120.000 3.000 -B17 O3 C14 O4 119.000 3.000 -B17 O3 C14 C11 120.000 3.000 -B17 O4 C14 C11 120.500 3.000 -B17 C14 C11 H112 109.470 3.000 -B17 C14 C11 H111 109.470 3.000 -B17 C14 C11 N1 109.500 3.000 -B17 H112 C11 H111 107.900 3.000 -B17 H112 C11 N1 109.470 3.000 -B17 H111 C11 N1 109.470 3.000 -B17 C17 C16 H161 109.470 3.000 -B17 C17 C16 H162 109.470 3.000 -B17 C17 C16 N1 109.500 3.000 -B17 H161 C16 H162 107.900 3.000 -B17 H161 C16 N1 109.470 3.000 -B17 H162 C16 N1 109.470 3.000 -B17 C16 N1 C8 109.470 3.000 -B17 C16 N1 C11 109.470 3.000 -B17 C8 N1 C11 109.470 3.000 -B17 N1 C8 H81 109.470 3.000 -B17 N1 C8 H82 109.470 3.000 -B17 N1 C8 C15 109.470 3.000 -B17 H81 C8 H82 107.900 3.000 -B17 H81 C8 C15 109.470 3.000 -B17 H82 C8 C15 109.470 3.000 -B17 C8 C15 H152 109.470 3.000 -B17 C8 C15 H153 109.470 3.000 -B17 C8 C15 O14 109.470 3.000 -B17 H152 C15 H153 107.900 3.000 -B17 H152 C15 O14 109.470 3.000 -B17 H153 C15 O14 109.470 3.000 -B17 C15 O14 C13 111.800 3.000 -B17 O14 C13 H131 109.470 3.000 -B17 O14 C13 H132 109.470 3.000 -B17 O14 C13 C12 109.470 3.000 -B17 H131 C13 H132 107.900 3.000 -B17 H131 C13 C12 109.470 3.000 -B17 H132 C13 C12 109.470 3.000 -B17 C13 C12 H121 109.470 3.000 -B17 C13 C12 H122 109.470 3.000 -B17 C13 C12 O11 109.470 3.000 -B17 H121 C12 H122 107.900 3.000 -B17 H121 C12 O11 109.470 3.000 -B17 H122 C12 O11 109.470 3.000 -B17 C12 O11 C10 111.800 3.000 -B17 O11 C10 H101 109.470 3.000 -B17 O11 C10 H102 109.470 3.000 -B17 O11 C10 C9 109.470 3.000 -B17 H101 C10 H102 107.900 3.000 -B17 H101 C10 C9 109.470 3.000 -B17 H102 C10 C9 109.470 3.000 -B17 C10 C9 H91 109.470 3.000 -B17 C10 C9 H92 109.470 3.000 -B17 C10 C9 N8 112.000 3.000 -B17 H91 C9 H92 107.900 3.000 -B17 H91 C9 N8 109.470 3.000 -B17 H92 C9 N8 109.470 3.000 -B17 C9 N8 HN8 118.500 3.000 -B17 C9 N8 C7 121.500 3.000 -B17 HN8 N8 C7 120.000 3.000 -B17 N8 C7 O7 123.000 3.000 -B17 N8 C7 C1 120.000 3.000 -B17 O7 C7 C1 120.500 3.000 -B17 C7 C1 C6 120.000 3.000 -B17 C7 C1 C2 120.000 3.000 -B17 C6 C1 C2 120.000 3.000 -B17 C1 C6 H6 120.000 3.000 -B17 C1 C6 C5 120.000 3.000 -B17 H6 C6 C5 120.000 3.000 -B17 C6 C5 H5 120.000 3.000 -B17 C6 C5 C4 120.000 3.000 -B17 H5 C5 C4 120.000 3.000 -B17 C5 C4 C3 120.000 3.000 -B17 C5 C4 S 120.000 3.000 -B17 C3 C4 S 120.000 3.000 -B17 C4 C3 H3 120.000 3.000 -B17 C4 C3 C2 120.000 3.000 -B17 H3 C3 C2 120.000 3.000 -B17 C3 C2 H2 120.000 3.000 -B17 C3 C2 C1 120.000 3.000 -B17 H2 C2 C1 120.000 3.000 -B17 C4 S O1 109.500 3.000 -B17 C4 S O2 109.500 3.000 -B17 C4 S N 109.500 3.000 -B17 O1 S O2 109.500 3.000 -B17 O1 S N 109.500 3.000 -B17 O2 S N 109.500 3.000 -B17 S N HN2 120.000 3.000 -B17 S N HN1 120.000 3.000 -B17 HN2 N HN1 120.000 3.000 +B17 CU1 O3 C14 109.47 5.0 +B17 CU1 O5 C17 109.47 5.0 +B17 N S O1 107.150 1.50 +B17 N S O2 107.150 1.50 +B17 N S C4 108.409 1.50 +B17 O1 S O2 119.006 1.50 +B17 O1 S C4 107.403 1.50 +B17 O2 S C4 107.403 1.50 +B17 S N HN1 113.417 3.00 +B17 S N HN2 113.417 3.00 +B17 HN1 N HN2 116.246 3.00 +B17 C2 C1 C6 119.086 1.50 +B17 C2 C1 C7 120.457 3.00 +B17 C6 C1 C7 120.457 3.00 +B17 C1 C2 C3 120.731 1.50 +B17 C1 C2 H2 119.876 1.50 +B17 C3 C2 H2 119.392 1.50 +B17 C2 C3 C4 119.458 1.50 +B17 C2 C3 H3 120.330 1.50 +B17 C4 C3 H3 120.213 1.50 +B17 S C4 C3 119.732 1.50 +B17 S C4 C5 119.732 1.50 +B17 C3 C4 C5 120.535 1.50 +B17 C4 C5 C6 119.458 1.50 +B17 C4 C5 H5 120.213 1.50 +B17 C6 C5 H5 120.330 1.50 +B17 C1 C6 C5 120.731 1.50 +B17 C1 C6 H6 119.876 1.50 +B17 C5 C6 H6 119.392 1.50 +B17 C1 C7 O7 120.935 1.50 +B17 C1 C7 N8 116.944 1.50 +B17 O7 C7 N8 122.121 1.50 +B17 C7 N8 C9 121.802 2.26 +B17 C7 N8 HN8 119.933 3.00 +B17 C9 N8 HN8 118.266 3.00 +B17 N8 C9 C10 111.677 2.93 +B17 N8 C9 H91 109.090 1.50 +B17 N8 C9 H92 109.090 1.50 +B17 C10 C9 H91 109.241 1.50 +B17 C10 C9 H92 109.241 1.50 +B17 H91 C9 H92 108.339 3.00 +B17 C9 C10 O11 109.024 3.00 +B17 C9 C10 H101 109.990 1.50 +B17 C9 C10 H102 109.990 1.50 +B17 O11 C10 H101 109.845 1.50 +B17 O11 C10 H102 109.845 1.50 +B17 H101 C10 H102 108.300 2.14 +B17 C10 O11 C12 112.979 2.89 +B17 O11 C12 C13 109.770 3.00 +B17 O11 C12 H121 109.645 1.50 +B17 O11 C12 H122 109.645 1.50 +B17 C13 C12 H121 109.687 1.50 +B17 C13 C12 H122 109.687 1.50 +B17 H121 C12 H122 108.266 1.87 +B17 C12 C13 O14 109.770 3.00 +B17 C12 C13 H131 109.687 1.50 +B17 C12 C13 H132 109.687 1.50 +B17 O14 C13 H131 109.645 1.50 +B17 O14 C13 H132 109.645 1.50 +B17 H131 C13 H132 108.266 1.87 +B17 C13 O14 C15 112.979 2.89 +B17 O14 C15 C8 109.249 3.00 +B17 O14 C15 H152 109.845 1.50 +B17 O14 C15 H153 109.845 1.50 +B17 C8 C15 H152 109.699 3.00 +B17 C8 C15 H153 109.699 3.00 +B17 H152 C15 H153 108.300 2.14 +B17 C15 C8 N1 113.216 2.52 +B17 C15 C8 H81 108.792 1.50 +B17 C15 C8 H82 108.792 1.50 +B17 N1 C8 H81 109.461 1.50 +B17 N1 C8 H82 109.461 1.50 +B17 H81 C8 H82 107.982 1.50 +B17 C8 N1 C11 112.070 3.00 +B17 C8 N1 C16 112.070 3.00 +B17 C11 N1 C16 114.067 1.50 +B17 N1 C11 C14 113.086 1.50 +B17 N1 C11 H111 108.858 1.50 +B17 N1 C11 H112 108.858 1.50 +B17 C14 C11 H111 108.753 1.50 +B17 C14 C11 H112 108.753 1.50 +B17 H111 C11 H112 107.736 1.69 +B17 C11 C14 O3 117.195 2.24 +B17 C11 C14 O4 117.195 2.24 +B17 O3 C14 O4 125.611 1.50 +B17 N1 C16 C17 113.086 1.50 +B17 N1 C16 H161 108.858 1.50 +B17 N1 C16 H162 108.858 1.50 +B17 C17 C16 H161 108.753 1.50 +B17 C17 C16 H162 108.753 1.50 +B17 H161 C16 H162 107.736 1.69 +B17 C16 C17 O5 117.195 2.24 +B17 C16 C17 O6 117.195 2.24 +B17 O5 C17 O6 125.611 1.50 loop_ _chem_comp_tor.comp_id @@ -315,33 +374,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B17 var_1 O6 C17 O5 CU1 148.864 20.000 1 -B17 var_2 C17 O5 CU1 O3 180.000 20.000 1 -B17 var_3 C14 O3 CU1 O5 180.000 20.000 1 -B17 var_4 CU1 O3 C14 C11 44.766 20.000 1 -B17 var_5 O3 C14 C11 N1 -123.751 20.000 3 -B17 var_6 O6 C17 C16 N1 124.028 20.000 3 -B17 var_7 C17 C16 N1 C8 -36.354 20.000 1 -B17 var_8 C16 N1 C11 C14 41.778 20.000 1 -B17 var_9 C16 N1 C8 C15 -71.467 20.000 1 -B17 var_10 N1 C8 C15 O14 65.002 20.000 3 -B17 var_11 C8 C15 O14 C13 -179.965 20.000 1 -B17 var_12 C15 O14 C13 C12 179.978 20.000 1 -B17 var_13 O14 C13 C12 O11 64.981 20.000 3 -B17 var_14 C13 C12 O11 C10 179.997 20.000 1 -B17 var_15 C12 O11 C10 C9 -179.964 20.000 1 -B17 var_16 O11 C10 C9 N8 65.028 20.000 3 -B17 var_17 C10 C9 N8 C7 -179.977 20.000 3 -B17 CONST_1 C9 N8 C7 C1 180.000 0.000 0 -B17 var_18 N8 C7 C1 C6 -0.340 20.000 1 -B17 CONST_2 C7 C1 C2 C3 180.000 0.000 0 -B17 CONST_3 C7 C1 C6 C5 180.000 0.000 0 -B17 CONST_4 C1 C6 C5 C4 0.000 0.000 0 -B17 CONST_5 C6 C5 C4 S 180.000 0.000 0 -B17 CONST_6 C5 C4 C3 C2 0.000 0.000 0 -B17 CONST_7 C4 C3 C2 C1 0.000 0.000 0 -B17 var_19 C5 C4 S N -90.051 20.000 1 -B17 var_20 C4 S N HN1 -0.009 20.000 1 +B17 sp3_sp3_1 HN1 N S O1 -60.000 10.0 3 +B17 sp2_sp3_1 C3 C4 S N 30.000 20.0 6 +B17 sp2_sp2_1 O7 C7 N8 C9 0.000 5.0 2 +B17 sp2_sp3_2 C7 N8 C9 C10 120.000 20.0 6 +B17 sp3_sp3_2 O11 C10 C9 N8 180.000 10.0 3 +B17 sp3_sp3_3 C9 C10 O11 C12 180.000 10.0 3 +B17 sp3_sp3_4 C13 C12 O11 C10 180.000 10.0 3 +B17 sp3_sp3_5 O11 C12 C13 O14 180.000 10.0 3 +B17 sp3_sp3_6 C12 C13 O14 C15 180.000 10.0 3 +B17 sp3_sp3_7 C8 C15 O14 C13 180.000 10.0 3 +B17 sp3_sp3_8 O14 C15 C8 N1 180.000 10.0 3 +B17 sp3_sp3_9 C15 C8 N1 C11 -60.000 10.0 3 +B17 sp3_sp3_10 C14 C11 N1 C8 180.000 10.0 3 +B17 sp3_sp3_11 C17 C16 N1 C8 -60.000 10.0 3 +B17 sp2_sp3_3 O3 C14 C11 N1 120.000 20.0 6 +B17 sp2_sp3_4 O5 C17 C16 N1 120.000 20.0 6 +B17 sp2_sp2_2 C2 C1 C7 O7 0.000 5.0 2 +B17 const_0 C7 C1 C2 C3 180.000 0.0 1 +B17 const_1 C7 C1 C6 C5 180.000 0.0 1 +B17 const_2 C1 C2 C3 C4 0.000 0.0 1 +B17 const_3 C2 C3 C4 S 180.000 0.0 1 +B17 const_4 S C4 C5 C6 180.000 0.0 1 +B17 const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -351,45 +406,61 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B17 chir_01 S N O1 O2 negativ -B17 chir_02 N1 C8 C11 C16 negativ -B17 chir_03 CU1 O5 O3 . cross0 +B17 chir_1 S O1 O2 N both +B17 chir_2 N1 C11 C16 C8 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B17 plan-1 N 0.020 -B17 plan-1 S 0.020 -B17 plan-1 HN1 0.020 -B17 plan-1 HN2 0.020 -B17 plan-2 C1 0.020 -B17 plan-2 C2 0.020 -B17 plan-2 C6 0.020 -B17 plan-2 C7 0.020 -B17 plan-2 C3 0.020 -B17 plan-2 C4 0.020 -B17 plan-2 C5 0.020 -B17 plan-2 H2 0.020 -B17 plan-2 H3 0.020 -B17 plan-2 S 0.020 -B17 plan-2 H5 0.020 -B17 plan-2 H6 0.020 -B17 plan-3 C7 0.020 -B17 plan-3 C1 0.020 -B17 plan-3 O7 0.020 -B17 plan-3 N8 0.020 +B17 plan-1 C1 0.020 +B17 plan-1 C2 0.020 +B17 plan-1 C3 0.020 +B17 plan-1 C4 0.020 +B17 plan-1 C5 0.020 +B17 plan-1 C6 0.020 +B17 plan-1 C7 0.020 +B17 plan-1 H2 0.020 +B17 plan-1 H3 0.020 +B17 plan-1 H5 0.020 +B17 plan-1 H6 0.020 +B17 plan-1 S 0.020 +B17 plan-2 C1 0.020 +B17 plan-2 C7 0.020 +B17 plan-2 N8 0.020 +B17 plan-2 O7 0.020 +B17 plan-3 C7 0.020 +B17 plan-3 C9 0.020 B17 plan-3 HN8 0.020 -B17 plan-4 N8 0.020 -B17 plan-4 C7 0.020 -B17 plan-4 C9 0.020 -B17 plan-4 HN8 0.020 -B17 plan-5 C14 0.020 -B17 plan-5 C11 0.020 -B17 plan-5 O3 0.020 -B17 plan-5 O4 0.020 -B17 plan-6 C17 0.020 -B17 plan-6 C16 0.020 -B17 plan-6 O5 0.020 -B17 plan-6 O6 0.020 +B17 plan-3 N8 0.020 +B17 plan-4 C11 0.020 +B17 plan-4 C14 0.020 +B17 plan-4 O3 0.020 +B17 plan-4 O4 0.020 +B17 plan-5 C16 0.020 +B17 plan-5 C17 0.020 +B17 plan-5 O5 0.020 +B17 plan-5 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B17 ring-1 C1 YES +B17 ring-1 C2 YES +B17 ring-1 C3 YES +B17 ring-1 C4 YES +B17 ring-1 C5 YES +B17 ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B17 acedrg 300 "dictionary generator" +B17 acedrg_database 12 "data source" +B17 rdkit 2019.09.1 "Chemoinformatics tool" +B17 servalcat 0.4.88 'optimization tool' diff --git a/b/B69.cif b/b/B69.cif index cffcd01ae5..3018861e36 100644 --- a/b/B69.cif +++ b/b/B69.cif @@ -7,73 +7,74 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B69 B69 '. ' NON-POLYMER 55 31 . +B69 B69 "tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate" NON-POLYMER 52 28 . data_comp_B69 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B69 KOAE K K 0.000 0.000 0.000 0.000 -B69 OAE O O2 0.000 -1.090 -1.170 1.736 -B69 SBB S ST 0.000 -2.593 -0.933 1.795 -B69 OAG O OS 0.000 -2.737 0.462 1.569 -B69 OAF O OS 0.000 -2.993 -1.522 3.023 -B69 CAZ C CH1 0.000 -3.254 -1.875 0.391 -B69 HAZ H H 0.000 -2.889 -1.436 -0.548 -B69 PBA P P 0.000 -2.700 -3.608 0.509 -B69 OAB O O 0.000 -3.045 -4.147 1.844 -B69 OAD O O2 0.000 -1.105 -3.678 0.297 -B69 KOAD K K 0.000 -0.395 -3.045 -1.863 -B69 OAC O O2 0.000 -3.431 -4.483 -0.629 -B69 KOAC K K 0.000 -2.826 -6.764 -0.621 -B69 CAU C CH2 0.000 -4.782 -1.825 0.419 -B69 HAU H H 0.000 -5.140 -2.179 1.388 -B69 HAUA H H 0.000 -5.181 -2.465 -0.371 -B69 CAR C CH2 0.000 -5.250 -0.386 0.196 -B69 HAR H H 0.000 -4.890 -0.033 -0.773 -B69 HARA H H 0.000 -4.849 0.253 0.986 -B69 CAT C CH2 0.000 -6.779 -0.336 0.223 -B69 HAT H H 0.000 -7.136 -0.690 1.192 -B69 HATA H H 0.000 -7.177 -0.976 -0.567 -B69 CAW C CR6 0.000 -7.239 1.082 0.003 -B69 CAK C CR16 0.000 -7.477 1.539 -1.281 -B69 HAK H H 0.000 -7.331 0.877 -2.126 -B69 CAO C CR16 0.000 -7.898 2.837 -1.488 -B69 HAO H H 0.000 -8.084 3.193 -2.494 -B69 CAJ C CR16 0.000 -7.417 1.925 1.086 -B69 HAJ H H 0.000 -7.225 1.565 2.089 -B69 CAN C CR16 0.000 -7.838 3.224 0.889 -B69 HAN H H 0.000 -7.976 3.883 1.738 -B69 CAY C CR6 0.000 -8.085 3.688 -0.401 -B69 CAX C CR6 0.000 -8.538 5.084 -0.618 -B69 CAM C CR16 0.000 -8.724 5.935 0.470 -B69 HAM H H 0.000 -8.539 5.579 1.476 -B69 CAI C CR16 0.000 -9.146 7.233 0.263 -B69 HAI H H 0.000 -9.291 7.895 1.107 -B69 CAL C CR16 0.000 -8.785 5.547 -1.909 -B69 HAL H H 0.000 -8.646 4.888 -2.757 -B69 CAH C CR16 0.000 -9.206 6.846 -2.104 -B69 HAH H H 0.000 -9.398 7.207 -3.107 -B69 CAV C CR6 0.000 -9.384 7.688 -1.021 -B69 CAS C CH2 0.000 -9.845 9.107 -1.241 -B69 HAS H H 0.000 -10.427 9.438 -0.379 -B69 HASA H H 0.000 -10.467 9.152 -2.138 -B69 CAQ C CH2 0.000 -8.628 10.017 -1.417 -B69 HAQ H H 0.000 -8.047 9.684 -2.279 -B69 HAQA H H 0.000 -8.006 9.969 -0.520 -B69 CAP C CH2 0.000 -9.095 11.456 -1.640 -B69 HAP H H 0.000 -9.677 11.786 -0.777 -B69 HAPA H H 0.000 -9.718 11.501 -2.536 -B69 CAA C CH3 0.000 -7.879 12.367 -1.816 -B69 HAAB H H 0.000 -7.273 12.325 -0.946 -B69 HAAA H H 0.000 -7.312 12.048 -2.653 -B69 HAA H H 0.000 -8.200 13.365 -1.971 +B69 KOAC KOAC K K 1.00 24.284 52.803 32.662 +B69 KOAD KOAD K K 1.00 22.922 47.533 34.967 +B69 KOAE KOAE K K 1.00 25.609 54.395 37.278 +B69 CAA CAA C CH3 0 9.763 61.721 37.289 +B69 CAP CAP C CH2 0 9.826 60.287 37.785 +B69 CAQ CAQ C CH2 0 11.181 59.599 37.671 +B69 CAS CAS C CH2 0 11.249 58.156 38.170 +B69 CAV CAV C CR6 0 12.615 57.513 38.066 +B69 CAI CAI C CR16 0 12.977 56.761 36.957 +B69 CAM CAM C CR16 0 14.229 56.177 36.856 +B69 CAH CAH C CR16 0 13.556 57.648 39.078 +B69 CAL CAL C CR16 0 14.808 57.064 38.986 +B69 CAX CAX C CR6 0 15.182 56.282 37.881 +B69 CAY CAY C CR6 0 16.550 55.658 37.767 +B69 CAO CAO C CR16 0 17.344 55.391 38.894 +B69 CAK CAK C CR16 0 18.604 54.826 38.784 +B69 CAN CAN C CR16 0 17.137 55.372 36.524 +B69 CAJ CAJ C CR16 0 18.400 54.813 36.423 +B69 CAW CAW C CR6 0 19.162 54.530 37.549 +B69 CAT CAT C CH2 0 20.543 53.922 37.435 +B69 CAR CAR C CH2 0 20.558 52.395 37.356 +B69 CAU CAU C CH2 0 21.917 51.699 37.370 +B69 CAZ CAZ C CH1 0 22.815 51.749 36.107 +B69 PBA PBA P P 0 22.065 50.935 34.660 +B69 OAC OAC O OP -1 23.178 50.556 33.696 +B69 OAD OAD O OP -1 21.309 49.704 35.138 +B69 OAB OAB O O 0 21.126 51.959 34.041 +B69 SBB SBB S S3 0 24.522 51.212 36.451 +B69 OAG OAG O O 0 25.276 51.717 35.343 +B69 OAF OAF O O 0 24.415 49.785 36.487 +B69 OAE OAE O OS -1 24.942 51.800 37.690 +B69 HAA HAA H H 0 8.858 62.067 37.406 +B69 HAAA HAAA H H 0 10.002 61.752 36.343 +B69 HAAB HAAB H H 0 10.387 62.272 37.799 +B69 HAP HAP H H 0 9.168 59.759 37.283 +B69 HAPA HAPA H H 0 9.551 60.275 38.727 +B69 HAQ HAQ H H 0 11.841 60.127 38.173 +B69 HAQA HAQA H H 0 11.458 59.610 36.728 +B69 HAS HAS H H 0 10.606 57.620 37.661 +B69 HASA HASA H H 0 10.960 58.135 39.106 +B69 HAI HAI H H 0 12.357 56.649 36.254 +B69 HAM HAM H H 0 14.422 55.664 36.089 +B69 HAH HAH H H 0 13.338 58.155 39.844 +B69 HAL HAL H H 0 15.412 57.185 39.698 +B69 HAO HAO H H 0 17.003 55.561 39.755 +B69 HAK HAK H H 0 19.098 54.645 39.568 +B69 HAN HAN H H 0 16.660 55.545 35.731 +B69 HAJ HAJ H H 0 18.754 54.623 35.568 +B69 HAT HAT H H 0 21.079 54.201 38.206 +B69 HATA HATA H H 0 20.983 54.279 36.636 +B69 HAR HAR H H 0 20.075 52.129 36.543 +B69 HARA HARA H H 0 20.032 52.055 38.112 +B69 HAU HAU H H 0 21.766 50.753 37.585 +B69 HAUA HAUA H H 0 22.433 52.067 38.119 +B69 HAZ HAZ H H 0 22.863 52.698 35.823 loop_ _chem_comp_tree.comp_id @@ -81,129 +82,187 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B69 KOAE n/a OAE START -B69 OAE KOAE SBB . -B69 SBB OAE CAZ . -B69 OAG SBB . . -B69 OAF SBB . . -B69 CAZ SBB CAU . -B69 HAZ CAZ . . -B69 PBA CAZ OAC . -B69 OAB PBA . . -B69 OAD PBA KOAD . -B69 KOAD OAD . . -B69 OAC PBA KOAC . -B69 KOAC OAC . . -B69 CAU CAZ CAR . -B69 HAU CAU . . -B69 HAUA CAU . . -B69 CAR CAU CAT . -B69 HAR CAR . . -B69 HARA CAR . . -B69 CAT CAR CAW . -B69 HAT CAT . . -B69 HATA CAT . . -B69 CAW CAT CAJ . -B69 CAK CAW CAO . -B69 HAK CAK . . -B69 CAO CAK HAO . -B69 HAO CAO . . -B69 CAJ CAW CAN . -B69 HAJ CAJ . . -B69 CAN CAJ CAY . -B69 HAN CAN . . -B69 CAY CAN CAX . -B69 CAX CAY CAL . -B69 CAM CAX CAI . -B69 HAM CAM . . -B69 CAI CAM HAI . -B69 HAI CAI . . -B69 CAL CAX CAH . -B69 HAL CAL . . -B69 CAH CAL CAV . -B69 HAH CAH . . -B69 CAV CAH CAS . -B69 CAS CAV CAQ . -B69 HAS CAS . . -B69 HASA CAS . . -B69 CAQ CAS CAP . -B69 HAQ CAQ . . -B69 HAQA CAQ . . -B69 CAP CAQ CAA . -B69 HAP CAP . . -B69 HAPA CAP . . -B69 CAA CAP HAA . -B69 HAAB CAA . . -B69 HAAA CAA . . -B69 HAA CAA . END -B69 CAV CAI . ADD -B69 CAY CAO . ADD +B69 KOAE n/a OAE START +B69 OAE KOAE SBB . +B69 SBB OAE CAZ . +B69 OAG SBB . . +B69 OAF SBB . . +B69 CAZ SBB CAU . +B69 HAZ CAZ . . +B69 PBA CAZ OAC . +B69 OAB PBA . . +B69 OAD PBA KOAD . +B69 KOAD OAD . . +B69 OAC PBA KOAC . +B69 KOAC OAC . . +B69 CAU CAZ CAR . +B69 HAU CAU . . +B69 HAUA CAU . . +B69 CAR CAU CAT . +B69 HAR CAR . . +B69 HARA CAR . . +B69 CAT CAR CAW . +B69 HAT CAT . . +B69 HATA CAT . . +B69 CAW CAT CAJ . +B69 CAK CAW CAO . +B69 HAK CAK . . +B69 CAO CAK HAO . +B69 HAO CAO . . +B69 CAJ CAW CAN . +B69 HAJ CAJ . . +B69 CAN CAJ CAY . +B69 HAN CAN . . +B69 CAY CAN CAX . +B69 CAX CAY CAL . +B69 CAM CAX CAI . +B69 HAM CAM . . +B69 CAI CAM HAI . +B69 HAI CAI . . +B69 CAL CAX CAH . +B69 HAL CAL . . +B69 CAH CAL CAV . +B69 HAH CAH . . +B69 CAV CAH CAS . +B69 CAS CAV CAQ . +B69 HAS CAS . . +B69 HASA CAS . . +B69 CAQ CAS CAP . +B69 HAQ CAQ . . +B69 HAQA CAQ . . +B69 CAP CAQ CAA . +B69 HAP CAP . . +B69 HAPA CAP . . +B69 CAA CAP HAA . +B69 HAAB CAA . . +B69 HAAA CAA . . +B69 HAA CAA . END +B69 CAV CAI . ADD +B69 CAY CAO . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B69 CAA C(CCHH)(H)3 +B69 CAP C(CCHH)(CH3)(H)2 +B69 CAQ C(CC[6a]HH)(CCHH)(H)2 +B69 CAS C(C[6a]C[6a]2)(CCHH)(H)2 +B69 CAV C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B69 CAI C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B69 CAM C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B69 CAH C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B69 CAL C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B69 CAX C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +B69 CAY C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +B69 CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B69 CAK C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B69 CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B69 CAJ C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B69 CAW C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B69 CAT C(C[6a]C[6a]2)(CCHH)(H)2 +B69 CAR C(CC[6a]HH)(CCHH)(H)2 +B69 CAU C(CCHH)(CHPS)(H)2 +B69 CAZ C(CCHH)(PO3)(SO3)(H) +B69 PBA P(CCHS)(O)3 +B69 OAC O(PCOO) +B69 OAD O(PCOO) +B69 OAB O(PCOO) +B69 SBB S(CCHP)(O)3 +B69 OAG O(SCOO) +B69 OAF O(SCOO) +B69 OAE O(SCOO) +B69 HAA H(CCHH) +B69 HAAA H(CCHH) +B69 HAAB H(CCHH) +B69 HAP H(CCCH) +B69 HAPA H(CCCH) +B69 HAQ H(CCCH) +B69 HAQA H(CCCH) +B69 HAS H(CC[6a]CH) +B69 HASA H(CC[6a]CH) +B69 HAI H(C[6a]C[6a]2) +B69 HAM H(C[6a]C[6a]2) +B69 HAH H(C[6a]C[6a]2) +B69 HAL H(C[6a]C[6a]2) +B69 HAO H(C[6a]C[6a]2) +B69 HAK H(C[6a]C[6a]2) +B69 HAN H(C[6a]C[6a]2) +B69 HAJ H(C[6a]C[6a]2) +B69 HAT H(CC[6a]CH) +B69 HATA H(CC[6a]CH) +B69 HAR H(CCCH) +B69 HARA H(CCCH) +B69 HAU H(CCCH) +B69 HAUA H(CCCH) +B69 HAZ H(CCPS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B69 CAA CAP single 1.513 0.020 1.513 0.020 -B69 CAP CAQ single 1.524 0.020 1.524 0.020 -B69 CAQ CAS single 1.524 0.020 1.524 0.020 -B69 CAS CAV single 1.511 0.020 1.511 0.020 -B69 CAV CAI double 1.390 0.020 1.390 0.020 -B69 CAV CAH single 1.390 0.020 1.390 0.020 -B69 CAI CAM single 1.390 0.020 1.390 0.020 -B69 CAM CAX double 1.390 0.020 1.390 0.020 -B69 CAH CAL double 1.390 0.020 1.390 0.020 -B69 CAL CAX single 1.390 0.020 1.390 0.020 -B69 CAX CAY single 1.487 0.020 1.487 0.020 -B69 CAY CAO double 1.390 0.020 1.390 0.020 -B69 CAY CAN single 1.390 0.020 1.390 0.020 -B69 CAO CAK single 1.390 0.020 1.390 0.020 -B69 CAK CAW double 1.390 0.020 1.390 0.020 -B69 CAN CAJ double 1.390 0.020 1.390 0.020 -B69 CAJ CAW single 1.390 0.020 1.390 0.020 -B69 CAW CAT single 1.511 0.020 1.511 0.020 -B69 CAT CAR single 1.524 0.020 1.524 0.020 -B69 CAR CAU single 1.524 0.020 1.524 0.020 -B69 CAU CAZ single 1.524 0.020 1.524 0.020 -B69 CAZ SBB single 1.665 0.020 1.665 0.020 -B69 OAG SBB double 1.436 0.020 1.436 0.020 -B69 OAF SBB double 1.436 0.020 1.436 0.020 -B69 SBB OAE single 1.535 0.020 1.535 0.020 -B69 OAB PBA double 1.480 0.020 1.480 0.020 -B69 OAC PBA single 1.610 0.020 1.610 0.020 -B69 OAD PBA single 1.610 0.020 1.610 0.020 -B69 PBA CAZ single 1.815 0.020 1.815 0.020 -B69 HAA CAA single 1.089 0.010 0.989 0.005 -B69 HAAA CAA single 1.089 0.010 0.989 0.005 -B69 HAAB CAA single 1.089 0.010 0.989 0.005 -B69 HAP CAP single 1.089 0.010 0.989 0.005 -B69 HAPA CAP single 1.089 0.010 0.989 0.005 -B69 HAQ CAQ single 1.089 0.010 0.989 0.005 -B69 HAQA CAQ single 1.089 0.010 0.989 0.005 -B69 HAS CAS single 1.089 0.010 0.989 0.005 -B69 HASA CAS single 1.089 0.010 0.989 0.005 -B69 HAI CAI single 1.082 0.013 0.975 0.010 -B69 HAM CAM single 1.082 0.013 0.975 0.010 -B69 HAH CAH single 1.082 0.013 0.975 0.010 -B69 HAL CAL single 1.082 0.013 0.975 0.010 -B69 HAO CAO single 1.082 0.013 0.975 0.010 -B69 HAK CAK single 1.082 0.013 0.975 0.010 -B69 HAN CAN single 1.082 0.013 0.975 0.010 -B69 HAJ CAJ single 1.082 0.013 0.975 0.010 -B69 HAT CAT single 1.089 0.010 0.989 0.005 -B69 HATA CAT single 1.089 0.010 0.989 0.005 -B69 HAR CAR single 1.089 0.010 0.989 0.005 -B69 HARA CAR single 1.089 0.010 0.989 0.005 -B69 HAU CAU single 1.089 0.010 0.989 0.005 -B69 HAUA CAU single 1.089 0.010 0.989 0.005 -B69 HAZ CAZ single 1.089 0.010 0.989 0.005 -B69 KOAC OAC single 2.700 0.020 2.700 0.020 -B69 KOAD OAD single 2.700 0.020 2.700 0.020 -B69 OAE KOAE single 2.700 0.020 2.700 0.020 +B69 OAC KOAC SING n 2.710 0.04 2.710 0.04 +B69 OAD KOAD SING n 2.710 0.04 2.710 0.04 +B69 OAE KOAE SING n 2.710 0.04 2.710 0.04 +B69 CAA CAP SINGLE n 1.513 0.0200 1.513 0.0200 +B69 CAP CAQ SINGLE n 1.510 0.0200 1.510 0.0200 +B69 CAQ CAS SINGLE n 1.527 0.0100 1.527 0.0100 +B69 CAS CAV SINGLE n 1.510 0.0105 1.510 0.0105 +B69 CAV CAI DOUBLE y 1.390 0.0116 1.390 0.0116 +B69 CAV CAH SINGLE y 1.390 0.0116 1.390 0.0116 +B69 CAI CAM SINGLE y 1.385 0.0100 1.385 0.0100 +B69 CAM CAX DOUBLE y 1.393 0.0121 1.393 0.0121 +B69 CAH CAL DOUBLE y 1.385 0.0100 1.385 0.0100 +B69 CAL CAX SINGLE y 1.393 0.0121 1.393 0.0121 +B69 CAX CAY SINGLE n 1.486 0.0108 1.486 0.0108 +B69 CAY CAO DOUBLE y 1.393 0.0121 1.393 0.0121 +B69 CAY CAN SINGLE y 1.393 0.0121 1.393 0.0121 +B69 CAO CAK SINGLE y 1.385 0.0100 1.385 0.0100 +B69 CAK CAW DOUBLE y 1.390 0.0116 1.390 0.0116 +B69 CAN CAJ DOUBLE y 1.385 0.0100 1.385 0.0100 +B69 CAJ CAW SINGLE y 1.390 0.0116 1.390 0.0116 +B69 CAW CAT SINGLE n 1.510 0.0105 1.510 0.0105 +B69 CAT CAR SINGLE n 1.527 0.0100 1.527 0.0100 +B69 CAR CAU SINGLE n 1.522 0.0100 1.522 0.0100 +B69 CAU CAZ SINGLE n 1.533 0.0159 1.533 0.0159 +B69 CAZ SBB SINGLE n 1.807 0.0200 1.807 0.0200 +B69 SBB OAG DOUBLE n 1.433 0.0193 1.433 0.0193 +B69 SBB OAF DOUBLE n 1.433 0.0193 1.433 0.0193 +B69 SBB OAE SINGLE n 1.433 0.0193 1.433 0.0193 +B69 PBA OAB DOUBLE n 1.523 0.0140 1.523 0.0140 +B69 PBA OAC SINGLE n 1.523 0.0140 1.523 0.0140 +B69 PBA OAD SINGLE n 1.523 0.0140 1.523 0.0140 +B69 CAZ PBA SINGLE n 1.805 0.0200 1.805 0.0200 +B69 CAA HAA SINGLE n 1.092 0.0100 0.976 0.0140 +B69 CAA HAAA SINGLE n 1.092 0.0100 0.976 0.0140 +B69 CAA HAAB SINGLE n 1.092 0.0100 0.976 0.0140 +B69 CAP HAP SINGLE n 1.092 0.0100 0.981 0.0155 +B69 CAP HAPA SINGLE n 1.092 0.0100 0.981 0.0155 +B69 CAQ HAQ SINGLE n 1.092 0.0100 0.982 0.0161 +B69 CAQ HAQA SINGLE n 1.092 0.0100 0.982 0.0161 +B69 CAS HAS SINGLE n 1.092 0.0100 0.979 0.0139 +B69 CAS HASA SINGLE n 1.092 0.0100 0.979 0.0139 +B69 CAI HAI SINGLE n 1.085 0.0150 0.944 0.0143 +B69 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0150 +B69 CAH HAH SINGLE n 1.085 0.0150 0.944 0.0143 +B69 CAL HAL SINGLE n 1.085 0.0150 0.944 0.0150 +B69 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0150 +B69 CAK HAK SINGLE n 1.085 0.0150 0.944 0.0143 +B69 CAN HAN SINGLE n 1.085 0.0150 0.944 0.0150 +B69 CAJ HAJ SINGLE n 1.085 0.0150 0.944 0.0143 +B69 CAT HAT SINGLE n 1.092 0.0100 0.979 0.0139 +B69 CAT HATA SINGLE n 1.092 0.0100 0.979 0.0139 +B69 CAR HAR SINGLE n 1.092 0.0100 0.982 0.0161 +B69 CAR HARA SINGLE n 1.092 0.0100 0.982 0.0161 +B69 CAU HAU SINGLE n 1.092 0.0100 0.982 0.0111 +B69 CAU HAUA SINGLE n 1.092 0.0100 0.982 0.0111 +B69 CAZ HAZ SINGLE n 1.092 0.0100 0.992 0.0178 loop_ _chem_comp_angle.comp_id @@ -212,105 +271,105 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B69 KOAE OAE SBB 120.000 3.000 -B69 OAE SBB OAG 109.500 3.000 -B69 OAE SBB OAF 109.500 3.000 -B69 OAE SBB CAZ 109.500 3.000 -B69 OAG SBB OAF 109.500 3.000 -B69 OAG SBB CAZ 109.500 3.000 -B69 OAF SBB CAZ 109.500 3.000 -B69 SBB CAZ HAZ 109.500 3.000 -B69 SBB CAZ PBA 109.500 3.000 -B69 SBB CAZ CAU 109.500 3.000 -B69 HAZ CAZ PBA 109.500 3.000 -B69 HAZ CAZ CAU 108.340 3.000 -B69 PBA CAZ CAU 109.500 3.000 -B69 CAZ PBA OAB 109.500 3.000 -B69 CAZ PBA OAD 109.500 3.000 -B69 CAZ PBA OAC 109.500 3.000 -B69 OAB PBA OAD 109.500 3.000 -B69 OAB PBA OAC 109.500 3.000 -B69 OAD PBA OAC 102.600 3.000 -B69 PBA OAD KOAD 120.000 3.000 -B69 PBA OAC KOAC 120.000 3.000 -B69 CAZ CAU HAU 109.470 3.000 -B69 CAZ CAU HAUA 109.470 3.000 -B69 CAZ CAU CAR 111.000 3.000 -B69 HAU CAU HAUA 107.900 3.000 -B69 HAU CAU CAR 109.470 3.000 -B69 HAUA CAU CAR 109.470 3.000 -B69 CAU CAR HAR 109.470 3.000 -B69 CAU CAR HARA 109.470 3.000 -B69 CAU CAR CAT 111.000 3.000 -B69 HAR CAR HARA 107.900 3.000 -B69 HAR CAR CAT 109.470 3.000 -B69 HARA CAR CAT 109.470 3.000 -B69 CAR CAT HAT 109.470 3.000 -B69 CAR CAT HATA 109.470 3.000 -B69 CAR CAT CAW 109.470 3.000 -B69 HAT CAT HATA 107.900 3.000 -B69 HAT CAT CAW 109.470 3.000 -B69 HATA CAT CAW 109.470 3.000 -B69 CAT CAW CAK 120.000 3.000 -B69 CAT CAW CAJ 120.000 3.000 -B69 CAK CAW CAJ 120.000 3.000 -B69 CAW CAK HAK 120.000 3.000 -B69 CAW CAK CAO 120.000 3.000 -B69 HAK CAK CAO 120.000 3.000 -B69 CAK CAO HAO 120.000 3.000 -B69 CAK CAO CAY 120.000 3.000 -B69 HAO CAO CAY 120.000 3.000 -B69 CAW CAJ HAJ 120.000 3.000 -B69 CAW CAJ CAN 120.000 3.000 -B69 HAJ CAJ CAN 120.000 3.000 -B69 CAJ CAN HAN 120.000 3.000 -B69 CAJ CAN CAY 120.000 3.000 -B69 HAN CAN CAY 120.000 3.000 -B69 CAN CAY CAX 120.000 3.000 -B69 CAN CAY CAO 120.000 3.000 -B69 CAX CAY CAO 120.000 3.000 -B69 CAY CAX CAM 120.000 3.000 -B69 CAY CAX CAL 120.000 3.000 -B69 CAM CAX CAL 120.000 3.000 -B69 CAX CAM HAM 120.000 3.000 -B69 CAX CAM CAI 120.000 3.000 -B69 HAM CAM CAI 120.000 3.000 -B69 CAM CAI HAI 120.000 3.000 -B69 CAM CAI CAV 120.000 3.000 -B69 HAI CAI CAV 120.000 3.000 -B69 CAX CAL HAL 120.000 3.000 -B69 CAX CAL CAH 120.000 3.000 -B69 HAL CAL CAH 120.000 3.000 -B69 CAL CAH HAH 120.000 3.000 -B69 CAL CAH CAV 120.000 3.000 -B69 HAH CAH CAV 120.000 3.000 -B69 CAH CAV CAS 120.000 3.000 -B69 CAH CAV CAI 120.000 3.000 -B69 CAS CAV CAI 120.000 3.000 -B69 CAV CAS HAS 109.470 3.000 -B69 CAV CAS HASA 109.470 3.000 -B69 CAV CAS CAQ 109.470 3.000 -B69 HAS CAS HASA 107.900 3.000 -B69 HAS CAS CAQ 109.470 3.000 -B69 HASA CAS CAQ 109.470 3.000 -B69 CAS CAQ HAQ 109.470 3.000 -B69 CAS CAQ HAQA 109.470 3.000 -B69 CAS CAQ CAP 111.000 3.000 -B69 HAQ CAQ HAQA 107.900 3.000 -B69 HAQ CAQ CAP 109.470 3.000 -B69 HAQA CAQ CAP 109.470 3.000 -B69 CAQ CAP HAP 109.470 3.000 -B69 CAQ CAP HAPA 109.470 3.000 -B69 CAQ CAP CAA 111.000 3.000 -B69 HAP CAP HAPA 107.900 3.000 -B69 HAP CAP CAA 109.470 3.000 -B69 HAPA CAP CAA 109.470 3.000 -B69 CAP CAA HAAB 109.470 3.000 -B69 CAP CAA HAAA 109.470 3.000 -B69 CAP CAA HAA 109.470 3.000 -B69 HAAB CAA HAAA 109.470 3.000 -B69 HAAB CAA HAA 109.470 3.000 -B69 HAAA CAA HAA 109.470 3.000 +B69 KOAC OAC PBA 109.47 5.0 +B69 KOAD OAD PBA 109.47 5.0 +B69 KOAE OAE SBB 109.47 5.0 +B69 CAP CAA HAA 109.544 1.50 +B69 CAP CAA HAAA 109.544 1.50 +B69 CAP CAA HAAB 109.544 1.50 +B69 HAA CAA HAAA 109.381 1.50 +B69 HAA CAA HAAB 109.381 1.50 +B69 HAAA CAA HAAB 109.381 1.50 +B69 CAA CAP CAQ 114.004 3.00 +B69 CAA CAP HAP 108.861 1.94 +B69 CAA CAP HAPA 108.861 1.94 +B69 CAQ CAP HAP 108.789 2.25 +B69 CAQ CAP HAPA 108.789 2.25 +B69 HAP CAP HAPA 107.740 2.11 +B69 CAP CAQ CAS 114.894 3.00 +B69 CAP CAQ HAQ 108.660 3.00 +B69 CAP CAQ HAQA 108.660 3.00 +B69 CAS CAQ HAQ 108.746 2.13 +B69 CAS CAQ HAQA 108.746 2.13 +B69 HAQ CAQ HAQA 107.589 2.31 +B69 CAQ CAS CAV 114.376 3.00 +B69 CAQ CAS HAS 108.648 1.50 +B69 CAQ CAS HASA 108.648 1.50 +B69 CAV CAS HAS 108.886 1.50 +B69 CAV CAS HASA 108.886 1.50 +B69 HAS CAS HASA 107.667 2.49 +B69 CAS CAV CAI 121.101 1.50 +B69 CAS CAV CAH 121.101 1.50 +B69 CAI CAV CAH 117.798 1.50 +B69 CAV CAI CAM 121.222 1.50 +B69 CAV CAI HAI 119.348 1.50 +B69 CAM CAI HAI 119.430 1.50 +B69 CAI CAM CAX 121.056 1.50 +B69 CAI CAM HAM 119.461 1.50 +B69 CAX CAM HAM 119.484 1.50 +B69 CAV CAH CAL 121.222 1.50 +B69 CAV CAH HAH 119.348 1.50 +B69 CAL CAH HAH 119.430 1.50 +B69 CAH CAL CAX 121.056 1.50 +B69 CAH CAL HAL 119.461 1.50 +B69 CAX CAL HAL 119.484 1.50 +B69 CAM CAX CAL 117.647 1.50 +B69 CAM CAX CAY 121.177 1.50 +B69 CAL CAX CAY 121.177 1.50 +B69 CAX CAY CAO 121.177 1.50 +B69 CAX CAY CAN 121.177 1.50 +B69 CAO CAY CAN 117.647 1.50 +B69 CAY CAO CAK 121.056 1.50 +B69 CAY CAO HAO 119.484 1.50 +B69 CAK CAO HAO 119.461 1.50 +B69 CAO CAK CAW 121.222 1.50 +B69 CAO CAK HAK 119.430 1.50 +B69 CAW CAK HAK 119.348 1.50 +B69 CAY CAN CAJ 121.056 1.50 +B69 CAY CAN HAN 119.484 1.50 +B69 CAJ CAN HAN 119.461 1.50 +B69 CAN CAJ CAW 121.222 1.50 +B69 CAN CAJ HAJ 119.430 1.50 +B69 CAW CAJ HAJ 119.348 1.50 +B69 CAK CAW CAJ 117.798 1.50 +B69 CAK CAW CAT 121.101 1.50 +B69 CAJ CAW CAT 121.101 1.50 +B69 CAW CAT CAR 114.376 3.00 +B69 CAW CAT HAT 108.886 1.50 +B69 CAW CAT HATA 108.886 1.50 +B69 CAR CAT HAT 108.648 1.50 +B69 CAR CAT HATA 108.648 1.50 +B69 HAT CAT HATA 107.667 2.49 +B69 CAT CAR CAU 113.794 3.00 +B69 CAT CAR HAR 108.746 2.13 +B69 CAT CAR HARA 108.746 2.13 +B69 CAU CAR HAR 108.791 1.50 +B69 CAU CAR HARA 108.791 1.50 +B69 HAR CAR HARA 107.589 2.31 +B69 CAR CAU CAZ 115.274 3.00 +B69 CAR CAU HAU 108.791 1.50 +B69 CAR CAU HAUA 108.791 1.50 +B69 CAZ CAU HAU 108.407 1.50 +B69 CAZ CAU HAUA 108.407 1.50 +B69 HAU CAU HAUA 107.693 2.03 +B69 CAU CAZ SBB 110.778 3.00 +B69 CAU CAZ PBA 111.429 3.00 +B69 CAU CAZ HAZ 107.559 2.60 +B69 SBB CAZ PBA 114.849 2.16 +B69 SBB CAZ HAZ 108.872 3.00 +B69 PBA CAZ HAZ 104.242 3.00 +B69 OAB PBA OAC 112.343 1.70 +B69 OAB PBA OAD 112.343 1.70 +B69 OAB PBA CAZ 110.433 3.00 +B69 OAC PBA OAD 112.343 1.70 +B69 OAC PBA CAZ 110.433 3.00 +B69 OAD PBA CAZ 110.433 3.00 +B69 CAZ SBB OAG 104.499 3.00 +B69 CAZ SBB OAF 104.499 3.00 +B69 CAZ SBB OAE 104.499 3.00 +B69 OAG SBB OAF 114.703 3.00 +B69 OAG SBB OAE 114.703 3.00 +B69 OAF SBB OAE 114.703 3.00 loop_ _chem_comp_tor.comp_id @@ -322,32 +381,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B69 var_1 KOAE OAE SBB CAZ 73.907 20.000 1 -B69 var_2 OAE SBB CAZ CAU 174.671 20.000 1 -B69 var_3 SBB CAZ PBA OAC 173.028 20.000 1 -B69 var_4 CAZ PBA OAD KOAD -65.447 20.000 1 -B69 var_5 CAZ PBA OAC KOAC -179.995 20.000 1 -B69 var_6 SBB CAZ CAU CAR 65.029 20.000 3 -B69 var_7 CAZ CAU CAR CAT 180.000 20.000 3 -B69 var_8 CAU CAR CAT CAW -179.985 20.000 3 -B69 var_9 CAR CAT CAW CAJ -89.704 20.000 2 -B69 CONST_1 CAT CAW CAK CAO 180.000 0.000 0 -B69 CONST_2 CAW CAK CAO CAY 0.000 0.000 0 -B69 CONST_3 CAT CAW CAJ CAN 180.000 0.000 0 -B69 CONST_4 CAW CAJ CAN CAY 0.000 0.000 0 -B69 CONST_5 CAJ CAN CAY CAX 180.000 0.000 0 -B69 CONST_6 CAN CAY CAO CAK 0.000 0.000 0 -B69 CONST_7 CAN CAY CAX CAL 180.000 0.000 0 -B69 CONST_8 CAY CAX CAM CAI 180.000 0.000 0 -B69 CONST_9 CAX CAM CAI CAV 0.000 0.000 0 -B69 CONST_10 CAY CAX CAL CAH 180.000 0.000 0 -B69 CONST_11 CAX CAL CAH CAV 0.000 0.000 0 -B69 CONST_12 CAL CAH CAV CAS 180.000 0.000 0 -B69 CONST_13 CAH CAV CAI CAM 0.000 0.000 0 -B69 var_10 CAH CAV CAS CAQ -90.288 20.000 2 -B69 var_11 CAV CAS CAQ CAP -179.986 20.000 3 -B69 var_12 CAS CAQ CAP CAA 179.998 20.000 3 -B69 var_13 CAQ CAP CAA HAA 179.976 20.000 3 +B69 sp3_sp3_1 HAA CAA CAP CAQ 180.000 10.0 3 +B69 const_0 CAK CAO CAY CAX 180.000 0.0 1 +B69 const_1 CAJ CAN CAY CAX 180.000 0.0 1 +B69 const_2 CAW CAK CAO CAY 0.000 0.0 1 +B69 const_3 CAO CAK CAW CAT 180.000 0.0 1 +B69 const_4 CAW CAJ CAN CAY 0.000 0.0 1 +B69 const_5 CAN CAJ CAW CAT 180.000 0.0 1 +B69 sp2_sp3_1 CAK CAW CAT CAR -90.000 20.0 6 +B69 sp3_sp3_2 CAU CAR CAT CAW 180.000 10.0 3 +B69 sp3_sp3_3 CAT CAR CAU CAZ 180.000 10.0 3 +B69 sp3_sp3_4 CAR CAU CAZ SBB 180.000 10.0 3 +B69 sp3_sp3_5 CAU CAZ PBA OAB 60.000 10.0 3 +B69 sp3_sp3_6 CAU CAZ SBB OAG 180.000 10.0 3 +B69 sp3_sp3_7 CAA CAP CAQ CAS 180.000 10.0 3 +B69 sp3_sp3_8 CAP CAQ CAS CAV 180.000 10.0 3 +B69 sp2_sp3_2 CAI CAV CAS CAQ -90.000 20.0 6 +B69 const_6 CAM CAI CAV CAS 180.000 0.0 1 +B69 const_7 CAL CAH CAV CAS 180.000 0.0 1 +B69 const_8 CAV CAI CAM CAX 0.000 0.0 1 +B69 const_9 CAI CAM CAX CAL 0.000 0.0 1 +B69 const_10 CAV CAH CAL CAX 0.000 0.0 1 +B69 const_11 CAH CAL CAX CAM 0.000 0.0 1 +B69 sp2_sp2_1 CAM CAX CAY CAO 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -357,35 +413,64 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B69 chir_01 CAZ CAU PBA SBB positiv -B69 chir_02 SBB CAZ OAG OAF negativ +B69 chir_1 CAZ SBB PBA CAU negative +B69 chir_2 PBA OAC OAD OAB both +B69 chir_3 SBB OAG OAF OAE both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B69 plan-1 CAV 0.020 -B69 plan-1 CAS 0.020 -B69 plan-1 CAI 0.020 -B69 plan-1 CAH 0.020 -B69 plan-1 CAM 0.020 -B69 plan-1 CAL 0.020 +B69 plan-1 CAJ 0.020 +B69 plan-1 CAK 0.020 +B69 plan-1 CAN 0.020 +B69 plan-1 CAO 0.020 +B69 plan-1 CAT 0.020 +B69 plan-1 CAW 0.020 B69 plan-1 CAX 0.020 -B69 plan-1 HAI 0.020 -B69 plan-1 HAM 0.020 -B69 plan-1 HAH 0.020 -B69 plan-1 HAL 0.020 B69 plan-1 CAY 0.020 -B69 plan-2 CAY 0.020 +B69 plan-1 HAJ 0.020 +B69 plan-1 HAK 0.020 +B69 plan-1 HAN 0.020 +B69 plan-1 HAO 0.020 +B69 plan-2 CAH 0.020 +B69 plan-2 CAI 0.020 +B69 plan-2 CAL 0.020 +B69 plan-2 CAM 0.020 +B69 plan-2 CAS 0.020 +B69 plan-2 CAV 0.020 B69 plan-2 CAX 0.020 -B69 plan-2 CAO 0.020 -B69 plan-2 CAN 0.020 -B69 plan-2 CAK 0.020 -B69 plan-2 CAJ 0.020 -B69 plan-2 CAW 0.020 -B69 plan-2 HAO 0.020 -B69 plan-2 HAK 0.020 -B69 plan-2 HAN 0.020 -B69 plan-2 HAJ 0.020 -B69 plan-2 CAT 0.020 +B69 plan-2 CAY 0.020 +B69 plan-2 HAH 0.020 +B69 plan-2 HAI 0.020 +B69 plan-2 HAL 0.020 +B69 plan-2 HAM 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B69 ring-1 CAY YES +B69 ring-1 CAO YES +B69 ring-1 CAK YES +B69 ring-1 CAN YES +B69 ring-1 CAJ YES +B69 ring-1 CAW YES +B69 ring-2 CAV YES +B69 ring-2 CAI YES +B69 ring-2 CAM YES +B69 ring-2 CAH YES +B69 ring-2 CAL YES +B69 ring-2 CAX YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B69 acedrg 300 "dictionary generator" +B69 acedrg_database 12 "data source" +B69 rdkit 2019.09.1 "Chemoinformatics tool" +B69 servalcat 0.4.88 'optimization tool' diff --git a/b/B70.cif b/b/B70.cif index 23f75f418c..38047a81c9 100644 --- a/b/B70.cif +++ b/b/B70.cif @@ -7,61 +7,62 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -B70 B70 'tripotassium (1R)-4-biphenyl-4-yl-1-' NON-POLYMER 43 27 . +B70 B70 "tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate" NON-POLYMER 40 24 . data_comp_B70 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B70 KOAE K K 0.000 0.000 0.000 0.000 -B70 OAE O O2 0.000 -0.976 -0.442 -2.102 -B70 SAX S ST 0.000 -2.495 -0.529 -2.075 -B70 OAF O OS 0.000 -2.841 -1.033 -3.357 -B70 OAD O OS 0.000 -2.781 -1.269 -0.896 -B70 CAV C CH1 0.000 -3.044 1.190 -1.897 -B70 HAV H H 0.000 -2.723 1.578 -0.920 -B70 PAW P P 0.000 -2.310 2.202 -3.223 -B70 OAA O O 0.000 -2.833 1.754 -4.533 -B70 OAC O O2 0.000 -0.708 2.038 -3.201 -B70 KOAC K K 0.000 0.409 3.287 -4.862 -B70 OAB O O2 0.000 -2.693 3.749 -2.992 -B70 KOAB K K 0.000 -1.931 4.631 -0.941 -B70 CAR C CH2 0.000 -4.570 1.251 -1.994 -B70 HAR H H 0.000 -4.893 0.785 -2.927 -B70 HARA H H 0.000 -4.893 2.294 -1.977 -B70 CAP C CH2 0.000 -5.186 0.505 -0.809 -B70 HAP H H 0.000 -4.861 0.971 0.124 -B70 HAPA H H 0.000 -4.860 -0.537 -0.826 -B70 CAQ C CH2 0.000 -6.712 0.565 -0.906 -B70 HAQ H H 0.000 -7.036 0.099 -1.839 -B70 HAQA H H 0.000 -7.037 1.608 -0.890 -B70 CAS C CR6 0.000 -7.319 -0.169 0.261 -B70 CAM C CR16 0.000 -7.597 0.510 1.434 -B70 HAM H H 0.000 -7.377 1.567 1.511 -B70 CAO C CR16 0.000 -8.154 -0.158 2.505 -B70 HAO H H 0.000 -8.371 0.374 3.423 -B70 CAL C CR16 0.000 -7.592 -1.521 0.158 -B70 HAL H H 0.000 -7.368 -2.048 -0.761 -B70 CAN C CR16 0.000 -8.149 -2.199 1.223 -B70 HAN H H 0.000 -8.362 -3.258 1.141 -B70 CAU C CR6 0.000 -8.436 -1.519 2.405 -B70 CAT C CR6 0.000 -9.035 -2.243 3.553 -B70 CAJ C CR16 0.000 -9.316 -3.604 3.453 -B70 HAJ H H 0.000 -9.099 -4.136 2.535 -B70 CAK C CR16 0.000 -9.317 -1.563 4.737 -B70 HAK H H 0.000 -9.100 -0.505 4.821 -B70 CAI C CR16 0.000 -9.874 -2.241 5.803 -B70 HAI H H 0.000 -10.095 -1.715 6.723 -B70 CAG C CR16 0.000 -10.151 -3.593 5.697 -B70 HAG H H 0.000 -10.588 -4.121 6.535 -B70 CAH C CR16 0.000 -9.872 -4.271 4.525 -B70 HAH H H 0.000 -10.091 -5.329 4.448 +B70 KOAB KOAB K K 1.00 58.538 6.196 52.963 +B70 KOAC KOAC K K 1.00 60.716 11.554 52.671 +B70 KOAE KOAE K K 1.00 53.607 5.698 52.903 +B70 CAJ CAJ C CR16 0 57.796 19.418 54.469 +B70 CAH CAH C CR16 0 58.146 20.739 54.699 +B70 CAG CAG C CR16 0 58.055 21.666 53.697 +B70 CAI CAI C CR16 0 57.617 21.278 52.461 +B70 CAK CAK C CR16 0 57.265 19.959 52.221 +B70 CAT CAT C CR6 0 57.350 18.975 53.216 +B70 CAU CAU C CR6 0 56.963 17.535 52.960 +B70 CAO CAO C CR16 0 56.645 17.059 51.675 +B70 CAM CAM C CR16 0 56.287 15.742 51.444 +B70 CAN CAN C CR16 0 56.874 16.583 53.991 +B70 CAL CAL C CR16 0 56.514 15.267 53.752 +B70 CAS CAS C CR6 0 56.212 14.817 52.475 +B70 CAQ CAQ C CH2 0 55.819 13.379 52.218 +B70 CAP CAP C CH2 0 56.988 12.456 51.868 +B70 CAR CAR C CH2 0 56.652 11.003 51.545 +B70 CAV CAV C CH1 0 56.396 10.014 52.711 +B70 PAW PAW P P 0 57.918 9.600 53.624 +B70 OAB OAB O OP -1 57.658 8.319 54.400 +B70 OAC OAC O OP -1 59.055 9.412 52.629 +B70 OAA OAA O O 0 58.186 10.763 54.567 +B70 SAX SAX S S3 0 55.417 8.563 52.199 +B70 OAF OAF O O 0 54.316 9.026 51.404 +B70 OAE OAE O OS -1 54.966 7.984 53.428 +B70 OAD OAD O O 0 56.364 7.764 51.483 +B70 HAJ HAJ H H 0 57.877 18.808 55.180 +B70 HAH HAH H H 0 58.448 21.000 55.553 +B70 HAG HAG H H 0 58.293 22.565 53.858 +B70 HAI HAI H H 0 57.551 21.912 51.766 +B70 HAK HAK H H 0 56.968 19.730 51.359 +B70 HAO HAO H H 0 56.684 17.641 50.937 +B70 HAM HAM H H 0 56.088 15.465 50.563 +B70 HAN HAN H H 0 57.067 16.833 54.877 +B70 HAL HAL H H 0 56.472 14.661 54.475 +B70 HAQ HAQ H H 0 55.170 13.353 51.484 +B70 HAQA HAQA H H 0 55.369 13.024 53.012 +B70 HAP HAP H H 0 57.627 12.477 52.613 +B70 HAPA HAPA H H 0 57.452 12.844 51.094 +B70 HAR HAR H H 0 57.384 10.638 51.002 +B70 HARA HARA H H 0 55.860 10.997 50.965 +B70 HAV HAV H H 0 55.858 10.495 53.392 loop_ _chem_comp_tree.comp_id @@ -69,105 +70,151 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -B70 KOAE n/a OAE START -B70 OAE KOAE SAX . -B70 SAX OAE CAV . -B70 OAF SAX . . -B70 OAD SAX . . -B70 CAV SAX CAR . -B70 HAV CAV . . -B70 PAW CAV OAB . -B70 OAA PAW . . -B70 OAC PAW KOAC . -B70 KOAC OAC . . -B70 OAB PAW KOAB . -B70 KOAB OAB . . -B70 CAR CAV CAP . -B70 HAR CAR . . -B70 HARA CAR . . -B70 CAP CAR CAQ . -B70 HAP CAP . . -B70 HAPA CAP . . -B70 CAQ CAP CAS . -B70 HAQ CAQ . . -B70 HAQA CAQ . . -B70 CAS CAQ CAL . -B70 CAM CAS CAO . -B70 HAM CAM . . -B70 CAO CAM HAO . -B70 HAO CAO . . -B70 CAL CAS CAN . -B70 HAL CAL . . -B70 CAN CAL CAU . -B70 HAN CAN . . -B70 CAU CAN CAT . -B70 CAT CAU CAK . -B70 CAJ CAT HAJ . -B70 HAJ CAJ . . -B70 CAK CAT CAI . -B70 HAK CAK . . -B70 CAI CAK CAG . -B70 HAI CAI . . -B70 CAG CAI CAH . -B70 HAG CAG . . -B70 CAH CAG HAH . -B70 HAH CAH . END -B70 CAJ CAH . ADD -B70 CAU CAO . ADD +B70 KOAE n/a OAE START +B70 OAE KOAE SAX . +B70 SAX OAE CAV . +B70 OAF SAX . . +B70 OAD SAX . . +B70 CAV SAX CAR . +B70 HAV CAV . . +B70 PAW CAV OAB . +B70 OAA PAW . . +B70 OAC PAW KOAC . +B70 KOAC OAC . . +B70 OAB PAW KOAB . +B70 KOAB OAB . . +B70 CAR CAV CAP . +B70 HAR CAR . . +B70 HARA CAR . . +B70 CAP CAR CAQ . +B70 HAP CAP . . +B70 HAPA CAP . . +B70 CAQ CAP CAS . +B70 HAQ CAQ . . +B70 HAQA CAQ . . +B70 CAS CAQ CAL . +B70 CAM CAS CAO . +B70 HAM CAM . . +B70 CAO CAM HAO . +B70 HAO CAO . . +B70 CAL CAS CAN . +B70 HAL CAL . . +B70 CAN CAL CAU . +B70 HAN CAN . . +B70 CAU CAN CAT . +B70 CAT CAU CAK . +B70 CAJ CAT HAJ . +B70 HAJ CAJ . . +B70 CAK CAT CAI . +B70 HAK CAK . . +B70 CAI CAK CAG . +B70 HAI CAI . . +B70 CAG CAI CAH . +B70 HAG CAG . . +B70 CAH CAG HAH . +B70 HAH CAH . END +B70 CAJ CAH . ADD +B70 CAU CAO . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +B70 CAJ C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +B70 CAH C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +B70 CAG C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +B70 CAI C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +B70 CAK C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +B70 CAT C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +B70 CAU C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +B70 CAO C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B70 CAM C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B70 CAN C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +B70 CAL C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +B70 CAS C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +B70 CAQ C(C[6a]C[6a]2)(CCHH)(H)2 +B70 CAP C(CC[6a]HH)(CCHH)(H)2 +B70 CAR C(CCHH)(CHPS)(H)2 +B70 CAV C(CCHH)(PO3)(SO3)(H) +B70 PAW P(CCHS)(O)3 +B70 OAB O(PCOO) +B70 OAC O(PCOO) +B70 OAA O(PCOO) +B70 SAX S(CCHP)(O)3 +B70 OAF O(SCOO) +B70 OAE O(SCOO) +B70 OAD O(SCOO) +B70 HAJ H(C[6a]C[6a]2) +B70 HAH H(C[6a]C[6a]2) +B70 HAG H(C[6a]C[6a]2) +B70 HAI H(C[6a]C[6a]2) +B70 HAK H(C[6a]C[6a]2) +B70 HAO H(C[6a]C[6a]2) +B70 HAM H(C[6a]C[6a]2) +B70 HAN H(C[6a]C[6a]2) +B70 HAL H(C[6a]C[6a]2) +B70 HAQ H(CC[6a]CH) +B70 HAQA H(CC[6a]CH) +B70 HAP H(CCCH) +B70 HAPA H(CCCH) +B70 HAR H(CCCH) +B70 HARA H(CCCH) +B70 HAV H(CCPS) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B70 CAJ CAH double 1.390 0.020 1.390 0.020 -B70 CAJ CAT single 1.390 0.020 1.390 0.020 -B70 CAH CAG single 1.390 0.020 1.390 0.020 -B70 CAG CAI double 1.390 0.020 1.390 0.020 -B70 CAI CAK single 1.390 0.020 1.390 0.020 -B70 CAK CAT double 1.390 0.020 1.390 0.020 -B70 CAT CAU single 1.487 0.020 1.487 0.020 -B70 CAU CAO double 1.390 0.020 1.390 0.020 -B70 CAU CAN single 1.390 0.020 1.390 0.020 -B70 CAO CAM single 1.390 0.020 1.390 0.020 -B70 CAM CAS double 1.390 0.020 1.390 0.020 -B70 CAN CAL double 1.390 0.020 1.390 0.020 -B70 CAL CAS single 1.390 0.020 1.390 0.020 -B70 CAS CAQ single 1.511 0.020 1.511 0.020 -B70 CAQ CAP single 1.524 0.020 1.524 0.020 -B70 CAP CAR single 1.524 0.020 1.524 0.020 -B70 CAR CAV single 1.524 0.020 1.524 0.020 -B70 CAV SAX single 1.665 0.020 1.665 0.020 -B70 OAF SAX double 1.436 0.020 1.436 0.020 -B70 SAX OAE single 1.535 0.020 1.535 0.020 -B70 OAD SAX double 1.436 0.020 1.436 0.020 -B70 PAW CAV single 1.815 0.020 1.815 0.020 -B70 OAA PAW double 1.480 0.020 1.480 0.020 -B70 OAB PAW single 1.610 0.020 1.610 0.020 -B70 OAC PAW single 1.610 0.020 1.610 0.020 -B70 HAJ CAJ single 1.082 0.013 0.975 0.010 -B70 HAH CAH single 1.082 0.013 0.975 0.010 -B70 HAG CAG single 1.082 0.013 0.975 0.010 -B70 HAI CAI single 1.082 0.013 0.975 0.010 -B70 HAK CAK single 1.082 0.013 0.975 0.010 -B70 HAO CAO single 1.082 0.013 0.975 0.010 -B70 HAM CAM single 1.082 0.013 0.975 0.010 -B70 HAN CAN single 1.082 0.013 0.975 0.010 -B70 HAL CAL single 1.082 0.013 0.975 0.010 -B70 HAQ CAQ single 1.089 0.010 0.989 0.005 -B70 HAQA CAQ single 1.089 0.010 0.989 0.005 -B70 HAP CAP single 1.089 0.010 0.989 0.005 -B70 HAPA CAP single 1.089 0.010 0.989 0.005 -B70 HAR CAR single 1.089 0.010 0.989 0.005 -B70 HARA CAR single 1.089 0.010 0.989 0.005 -B70 HAV CAV single 1.089 0.010 0.989 0.005 -B70 KOAB OAB single 2.700 0.020 2.700 0.020 -B70 KOAC OAC single 2.700 0.020 2.700 0.020 -B70 OAE KOAE single 2.700 0.020 2.700 0.020 +B70 OAB KOAB SING n 2.710 0.04 2.710 0.04 +B70 OAC KOAC SING n 2.710 0.04 2.710 0.04 +B70 OAE KOAE SING n 2.710 0.04 2.710 0.04 +B70 CAJ CAH DOUBLE y 1.386 0.0100 1.386 0.0100 +B70 CAJ CAT SINGLE y 1.392 0.0101 1.392 0.0101 +B70 CAH CAG SINGLE y 1.376 0.0151 1.376 0.0151 +B70 CAG CAI DOUBLE y 1.376 0.0151 1.376 0.0151 +B70 CAI CAK SINGLE y 1.386 0.0100 1.386 0.0100 +B70 CAK CAT DOUBLE y 1.392 0.0101 1.392 0.0101 +B70 CAT CAU SINGLE n 1.486 0.0108 1.486 0.0108 +B70 CAU CAO DOUBLE y 1.393 0.0121 1.393 0.0121 +B70 CAU CAN SINGLE y 1.393 0.0121 1.393 0.0121 +B70 CAO CAM SINGLE y 1.385 0.0100 1.385 0.0100 +B70 CAM CAS DOUBLE y 1.390 0.0116 1.390 0.0116 +B70 CAN CAL DOUBLE y 1.385 0.0100 1.385 0.0100 +B70 CAL CAS SINGLE y 1.390 0.0116 1.390 0.0116 +B70 CAS CAQ SINGLE n 1.510 0.0105 1.510 0.0105 +B70 CAQ CAP SINGLE n 1.527 0.0100 1.527 0.0100 +B70 CAP CAR SINGLE n 1.522 0.0100 1.522 0.0100 +B70 CAR CAV SINGLE n 1.533 0.0159 1.533 0.0159 +B70 CAV SAX SINGLE n 1.807 0.0200 1.807 0.0200 +B70 SAX OAF DOUBLE n 1.433 0.0193 1.433 0.0193 +B70 SAX OAE SINGLE n 1.433 0.0193 1.433 0.0193 +B70 SAX OAD DOUBLE n 1.433 0.0193 1.433 0.0193 +B70 CAV PAW SINGLE n 1.805 0.0200 1.805 0.0200 +B70 PAW OAA DOUBLE n 1.523 0.0140 1.523 0.0140 +B70 PAW OAB SINGLE n 1.523 0.0140 1.523 0.0140 +B70 PAW OAC SINGLE n 1.523 0.0140 1.523 0.0140 +B70 CAJ HAJ SINGLE n 1.085 0.0150 0.945 0.0176 +B70 CAH HAH SINGLE n 1.085 0.0150 0.943 0.0175 +B70 CAG HAG SINGLE n 1.085 0.0150 0.944 0.0170 +B70 CAI HAI SINGLE n 1.085 0.0150 0.943 0.0175 +B70 CAK HAK SINGLE n 1.085 0.0150 0.945 0.0176 +B70 CAO HAO SINGLE n 1.085 0.0150 0.944 0.0150 +B70 CAM HAM SINGLE n 1.085 0.0150 0.944 0.0143 +B70 CAN HAN SINGLE n 1.085 0.0150 0.944 0.0150 +B70 CAL HAL SINGLE n 1.085 0.0150 0.944 0.0143 +B70 CAQ HAQ SINGLE n 1.092 0.0100 0.979 0.0139 +B70 CAQ HAQA SINGLE n 1.092 0.0100 0.979 0.0139 +B70 CAP HAP SINGLE n 1.092 0.0100 0.982 0.0161 +B70 CAP HAPA SINGLE n 1.092 0.0100 0.982 0.0161 +B70 CAR HAR SINGLE n 1.092 0.0100 0.982 0.0111 +B70 CAR HARA SINGLE n 1.092 0.0100 0.982 0.0111 +B70 CAV HAV SINGLE n 1.092 0.0100 0.992 0.0178 loop_ _chem_comp_angle.comp_id @@ -176,81 +223,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B70 KOAE OAE SAX 120.000 3.000 -B70 OAE SAX OAF 109.500 3.000 -B70 OAE SAX OAD 109.500 3.000 -B70 OAE SAX CAV 109.500 3.000 -B70 OAF SAX OAD 109.500 3.000 -B70 OAF SAX CAV 109.500 3.000 -B70 OAD SAX CAV 109.500 3.000 -B70 SAX CAV HAV 109.500 3.000 -B70 SAX CAV PAW 109.500 3.000 -B70 SAX CAV CAR 109.500 3.000 -B70 HAV CAV PAW 109.500 3.000 -B70 HAV CAV CAR 108.340 3.000 -B70 PAW CAV CAR 109.500 3.000 -B70 CAV PAW OAA 109.500 3.000 -B70 CAV PAW OAC 109.500 3.000 -B70 CAV PAW OAB 109.500 3.000 -B70 OAA PAW OAC 109.500 3.000 -B70 OAA PAW OAB 109.500 3.000 -B70 OAC PAW OAB 102.600 3.000 -B70 PAW OAC KOAC 120.000 3.000 -B70 PAW OAB KOAB 120.000 3.000 -B70 CAV CAR HAR 109.470 3.000 -B70 CAV CAR HARA 109.470 3.000 -B70 CAV CAR CAP 111.000 3.000 -B70 HAR CAR HARA 107.900 3.000 -B70 HAR CAR CAP 109.470 3.000 -B70 HARA CAR CAP 109.470 3.000 -B70 CAR CAP HAP 109.470 3.000 -B70 CAR CAP HAPA 109.470 3.000 -B70 CAR CAP CAQ 111.000 3.000 -B70 HAP CAP HAPA 107.900 3.000 -B70 HAP CAP CAQ 109.470 3.000 -B70 HAPA CAP CAQ 109.470 3.000 -B70 CAP CAQ HAQ 109.470 3.000 -B70 CAP CAQ HAQA 109.470 3.000 -B70 CAP CAQ CAS 109.470 3.000 -B70 HAQ CAQ HAQA 107.900 3.000 -B70 HAQ CAQ CAS 109.470 3.000 -B70 HAQA CAQ CAS 109.470 3.000 -B70 CAQ CAS CAM 120.000 3.000 -B70 CAQ CAS CAL 120.000 3.000 -B70 CAM CAS CAL 120.000 3.000 -B70 CAS CAM HAM 120.000 3.000 -B70 CAS CAM CAO 120.000 3.000 -B70 HAM CAM CAO 120.000 3.000 -B70 CAM CAO HAO 120.000 3.000 -B70 CAM CAO CAU 120.000 3.000 -B70 HAO CAO CAU 120.000 3.000 -B70 CAS CAL HAL 120.000 3.000 -B70 CAS CAL CAN 120.000 3.000 -B70 HAL CAL CAN 120.000 3.000 -B70 CAL CAN HAN 120.000 3.000 -B70 CAL CAN CAU 120.000 3.000 -B70 HAN CAN CAU 120.000 3.000 -B70 CAN CAU CAT 120.000 3.000 -B70 CAN CAU CAO 120.000 3.000 -B70 CAT CAU CAO 120.000 3.000 -B70 CAU CAT CAJ 120.000 3.000 -B70 CAU CAT CAK 120.000 3.000 -B70 CAJ CAT CAK 120.000 3.000 -B70 CAT CAJ HAJ 120.000 3.000 -B70 CAT CAJ CAH 120.000 3.000 -B70 HAJ CAJ CAH 120.000 3.000 -B70 CAT CAK HAK 120.000 3.000 -B70 CAT CAK CAI 120.000 3.000 -B70 HAK CAK CAI 120.000 3.000 -B70 CAK CAI HAI 120.000 3.000 -B70 CAK CAI CAG 120.000 3.000 -B70 HAI CAI CAG 120.000 3.000 -B70 CAI CAG HAG 120.000 3.000 -B70 CAI CAG CAH 120.000 3.000 -B70 HAG CAG CAH 120.000 3.000 -B70 CAG CAH HAH 120.000 3.000 -B70 CAG CAH CAJ 120.000 3.000 -B70 HAH CAH CAJ 120.000 3.000 +B70 KOAB OAB PAW 109.47 5.0 +B70 KOAC OAC PAW 109.47 5.0 +B70 KOAE OAE SAX 109.47 5.0 +B70 CAH CAJ CAT 120.853 1.50 +B70 CAH CAJ HAJ 119.647 1.50 +B70 CAT CAJ HAJ 119.500 1.50 +B70 CAJ CAH CAG 120.265 1.50 +B70 CAJ CAH HAH 119.807 1.50 +B70 CAG CAH HAH 119.929 1.50 +B70 CAH CAG CAI 119.917 1.50 +B70 CAH CAG HAG 120.041 1.50 +B70 CAI CAG HAG 120.041 1.50 +B70 CAG CAI CAK 120.265 1.50 +B70 CAG CAI HAI 119.929 1.50 +B70 CAK CAI HAI 119.807 1.50 +B70 CAI CAK CAT 120.853 1.50 +B70 CAI CAK HAK 119.647 1.50 +B70 CAT CAK HAK 119.500 1.50 +B70 CAJ CAT CAK 117.847 1.50 +B70 CAJ CAT CAU 121.076 1.50 +B70 CAK CAT CAU 121.076 1.50 +B70 CAT CAU CAO 121.177 1.50 +B70 CAT CAU CAN 121.177 1.50 +B70 CAO CAU CAN 117.647 1.50 +B70 CAU CAO CAM 121.056 1.50 +B70 CAU CAO HAO 119.484 1.50 +B70 CAM CAO HAO 119.461 1.50 +B70 CAO CAM CAS 121.222 1.50 +B70 CAO CAM HAM 119.430 1.50 +B70 CAS CAM HAM 119.348 1.50 +B70 CAU CAN CAL 121.056 1.50 +B70 CAU CAN HAN 119.484 1.50 +B70 CAL CAN HAN 119.461 1.50 +B70 CAN CAL CAS 121.222 1.50 +B70 CAN CAL HAL 119.430 1.50 +B70 CAS CAL HAL 119.348 1.50 +B70 CAM CAS CAL 117.798 1.50 +B70 CAM CAS CAQ 121.101 1.50 +B70 CAL CAS CAQ 121.101 1.50 +B70 CAS CAQ CAP 114.376 3.00 +B70 CAS CAQ HAQ 108.886 1.50 +B70 CAS CAQ HAQA 108.886 1.50 +B70 CAP CAQ HAQ 108.648 1.50 +B70 CAP CAQ HAQA 108.648 1.50 +B70 HAQ CAQ HAQA 107.667 2.49 +B70 CAQ CAP CAR 113.794 3.00 +B70 CAQ CAP HAP 108.746 2.13 +B70 CAQ CAP HAPA 108.746 2.13 +B70 CAR CAP HAP 108.791 1.50 +B70 CAR CAP HAPA 108.791 1.50 +B70 HAP CAP HAPA 107.589 2.31 +B70 CAP CAR CAV 115.274 3.00 +B70 CAP CAR HAR 108.791 1.50 +B70 CAP CAR HARA 108.791 1.50 +B70 CAV CAR HAR 108.407 1.50 +B70 CAV CAR HARA 108.407 1.50 +B70 HAR CAR HARA 107.693 2.03 +B70 CAR CAV SAX 110.778 3.00 +B70 CAR CAV PAW 111.429 3.00 +B70 CAR CAV HAV 107.559 2.60 +B70 SAX CAV PAW 114.849 2.16 +B70 SAX CAV HAV 108.872 3.00 +B70 PAW CAV HAV 104.242 3.00 +B70 CAV PAW OAA 110.433 3.00 +B70 CAV PAW OAB 110.433 3.00 +B70 CAV PAW OAC 110.433 3.00 +B70 OAA PAW OAB 112.343 1.70 +B70 OAA PAW OAC 112.343 1.70 +B70 OAB PAW OAC 112.343 1.70 +B70 CAV SAX OAF 104.499 3.00 +B70 CAV SAX OAE 104.499 3.00 +B70 CAV SAX OAD 104.499 3.00 +B70 OAF SAX OAE 114.703 3.00 +B70 OAF SAX OAD 114.703 3.00 +B70 OAE SAX OAD 114.703 3.00 loop_ _chem_comp_tor.comp_id @@ -262,28 +309,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B70 var_1 KOAE OAE SAX CAV 74.179 20.000 1 -B70 var_2 OAE SAX CAV CAR 174.510 20.000 1 -B70 var_3 SAX CAV PAW OAB -175.127 20.000 1 -B70 var_4 CAV PAW OAC KOAC 179.973 20.000 1 -B70 var_5 CAV PAW OAB KOAB 60.037 20.000 1 -B70 var_6 SAX CAV CAR CAP 64.990 20.000 3 -B70 var_7 CAV CAR CAP CAQ -179.973 20.000 3 -B70 var_8 CAR CAP CAQ CAS -179.989 20.000 3 -B70 var_9 CAP CAQ CAS CAL -89.795 20.000 2 -B70 CONST_1 CAQ CAS CAM CAO 180.000 0.000 0 -B70 CONST_2 CAS CAM CAO CAU 0.000 0.000 0 -B70 CONST_3 CAQ CAS CAL CAN 180.000 0.000 0 -B70 CONST_4 CAS CAL CAN CAU 0.000 0.000 0 -B70 CONST_5 CAL CAN CAU CAT 180.000 0.000 0 -B70 CONST_6 CAN CAU CAO CAM 0.000 0.000 0 -B70 CONST_7 CAN CAU CAT CAK 180.000 0.000 0 -B70 CONST_8 CAU CAT CAJ CAH 180.000 0.000 0 -B70 CONST_9 CAT CAJ CAH CAG 0.000 0.000 0 -B70 CONST_10 CAU CAT CAK CAI 180.000 0.000 0 -B70 CONST_11 CAT CAK CAI CAG 0.000 0.000 0 -B70 CONST_12 CAK CAI CAG CAH 0.000 0.000 0 -B70 CONST_13 CAI CAG CAH CAJ 0.000 0.000 0 +B70 const_0 CAG CAH CAJ CAT 0.000 0.0 1 +B70 const_1 CAH CAJ CAT CAK 0.000 0.0 1 +B70 const_2 CAN CAL CAS CAQ 180.000 0.0 1 +B70 sp2_sp3_1 CAM CAS CAQ CAP -90.000 20.0 6 +B70 sp3_sp3_1 CAR CAP CAQ CAS 180.000 10.0 3 +B70 sp3_sp3_2 CAQ CAP CAR CAV 180.000 10.0 3 +B70 sp3_sp3_3 CAP CAR CAV SAX 180.000 10.0 3 +B70 sp3_sp3_4 CAR CAV PAW OAA 60.000 10.0 3 +B70 sp3_sp3_5 CAR CAV SAX OAF 180.000 10.0 3 +B70 const_3 CAI CAG CAH CAJ 0.000 0.0 1 +B70 const_4 CAH CAG CAI CAK 0.000 0.0 1 +B70 const_5 CAG CAI CAK CAT 0.000 0.0 1 +B70 const_6 CAI CAK CAT CAJ 0.000 0.0 1 +B70 sp2_sp2_1 CAJ CAT CAU CAO 180.000 5.0 2 +B70 const_7 CAM CAO CAU CAT 180.000 0.0 1 +B70 const_8 CAL CAN CAU CAT 180.000 0.0 1 +B70 const_9 CAS CAM CAO CAU 0.000 0.0 1 +B70 const_10 CAO CAM CAS CAQ 180.000 0.0 1 +B70 const_11 CAS CAL CAN CAU 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -293,35 +337,64 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -B70 chir_01 CAV CAR PAW SAX positiv -B70 chir_02 SAX CAV OAF OAE negativ +B70 chir_1 CAV SAX PAW CAR negative +B70 chir_2 PAW OAB OAC OAA both +B70 chir_3 SAX OAF OAD OAE both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -B70 plan-1 CAJ 0.020 -B70 plan-1 CAH 0.020 -B70 plan-1 CAT 0.020 -B70 plan-1 HAJ 0.020 B70 plan-1 CAG 0.020 +B70 plan-1 CAH 0.020 B70 plan-1 CAI 0.020 +B70 plan-1 CAJ 0.020 B70 plan-1 CAK 0.020 -B70 plan-1 HAH 0.020 +B70 plan-1 CAT 0.020 +B70 plan-1 CAU 0.020 B70 plan-1 HAG 0.020 +B70 plan-1 HAH 0.020 B70 plan-1 HAI 0.020 +B70 plan-1 HAJ 0.020 B70 plan-1 HAK 0.020 -B70 plan-1 CAU 0.020 -B70 plan-2 CAU 0.020 -B70 plan-2 CAT 0.020 -B70 plan-2 CAO 0.020 -B70 plan-2 CAN 0.020 -B70 plan-2 CAM 0.020 B70 plan-2 CAL 0.020 +B70 plan-2 CAM 0.020 +B70 plan-2 CAN 0.020 +B70 plan-2 CAO 0.020 +B70 plan-2 CAQ 0.020 B70 plan-2 CAS 0.020 -B70 plan-2 HAO 0.020 +B70 plan-2 CAT 0.020 +B70 plan-2 CAU 0.020 +B70 plan-2 HAL 0.020 B70 plan-2 HAM 0.020 B70 plan-2 HAN 0.020 -B70 plan-2 HAL 0.020 -B70 plan-2 CAQ 0.020 +B70 plan-2 HAO 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B70 ring-1 CAJ YES +B70 ring-1 CAH YES +B70 ring-1 CAG YES +B70 ring-1 CAI YES +B70 ring-1 CAK YES +B70 ring-1 CAT YES +B70 ring-2 CAU YES +B70 ring-2 CAO YES +B70 ring-2 CAM YES +B70 ring-2 CAN YES +B70 ring-2 CAL YES +B70 ring-2 CAS YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B70 acedrg 300 "dictionary generator" +B70 acedrg_database 12 "data source" +B70 rdkit 2019.09.1 "Chemoinformatics tool" +B70 servalcat 0.4.88 'optimization tool' diff --git a/b/BE7.cif b/b/BE7.cif index 008010d929..a73d8a0230 100644 --- a/b/BE7.cif +++ b/b/BE7.cif @@ -7,33 +7,33 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BE7 BE7 '(4-CARBOXYPHENYL)(CHLORO)MERCURY ' NON-POLYMER 15 11 . +BE7 BE7 (4-CARBOXYPHENYL)(CHLORO)MERCURY NON-POLYMER 13 9 . data_comp_BE7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BE7 CL1 CL CL 0.000 0.000 0.000 0.000 -BE7 HG HG HG 0.000 -2.310 -0.001 0.000 -BE7 C5 C CR6 0.000 -4.410 -0.002 0.000 -BE7 C4 C CR16 0.000 -5.098 -1.201 0.000 -BE7 H4 H H 0.000 -4.552 -2.137 -0.001 -BE7 C3 C CR16 0.000 -6.478 -1.209 0.001 -BE7 H3 H H 0.000 -7.016 -2.149 0.002 -BE7 C6 C CR16 0.000 -5.098 1.199 0.001 -BE7 H6 H H 0.000 -4.553 2.134 0.007 -BE7 C7 C CR16 0.000 -6.478 1.206 -0.005 -BE7 H7 H H 0.000 -7.016 2.146 -0.014 -BE7 C2 C CR6 0.000 -7.179 -0.002 0.001 -BE7 C1 C C 0.000 -8.656 -0.002 0.002 -BE7 O9 O OC -0.500 -9.283 1.081 0.002 -BE7 O8 O OC -0.500 -9.282 -1.085 -0.003 +BE7 HG HG HG HG 1.00 24.072 18.856 12.748 +BE7 C1 C1 C C 0 30.307 21.139 14.590 +BE7 C2 C2 C CR6 0 28.932 20.636 14.184 +BE7 C3 C3 C CR16 0 28.627 20.258 12.819 +BE7 C4 C4 C CR16 0 27.345 19.795 12.470 +BE7 C5 C5 C CR6 -1 26.298 19.671 13.406 +BE7 C6 C6 C CR16 0 26.587 20.036 14.736 +BE7 O9 O9 O OC -1 30.495 21.446 15.787 +BE7 O8 O8 O O 0 31.190 21.225 13.709 +BE7 C7 C7 C CR16 0 27.851 20.505 15.139 +BE7 H3 H3 H H 0 29.293 20.321 12.145 +BE7 H4 H4 H H 0 27.184 19.558 11.569 +BE7 H6 H6 H H 0 25.907 19.965 15.388 +BE7 H7 H7 H H 0 27.986 20.736 16.050 loop_ _chem_comp_tree.comp_id @@ -42,46 +42,64 @@ _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type BE7 CL1 n/a HG START -BE7 HG CL1 C5 . -BE7 C5 HG C6 . -BE7 C4 C5 C3 . -BE7 H4 C4 . . -BE7 C3 C4 H3 . -BE7 H3 C3 . . -BE7 C6 C5 C7 . -BE7 H6 C6 . . -BE7 C7 C6 C2 . -BE7 H7 C7 . . -BE7 C2 C7 C1 . -BE7 C1 C2 O8 . -BE7 O9 C1 . . -BE7 O8 C1 . END -BE7 C2 C3 . ADD +BE7 HG CL1 C5 . +BE7 C5 HG C6 . +BE7 C4 C5 C3 . +BE7 H4 C4 . . +BE7 C3 C4 H3 . +BE7 H3 C3 . . +BE7 C6 C5 C7 . +BE7 H6 C6 . . +BE7 C7 C6 C2 . +BE7 H7 C7 . . +BE7 C2 C7 C1 . +BE7 C1 C2 O8 . +BE7 O9 C1 . . +BE7 O8 C1 . END +BE7 C2 C3 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BE7 C1 C(C[6]C[6]2)(O)2 +BE7 C2 C[6](C[6]C[6]H)2(COO){1|C<2>,2|H<1>} +BE7 C3 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} +BE7 C4 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +BE7 C5 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} +BE7 C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +BE7 O9 O(CC[6]O) +BE7 O8 O(CC[6]O) +BE7 C7 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} +BE7 H3 H(C[6]C[6]2) +BE7 H4 H(C[6]C[6]2) +BE7 H6 H(C[6]C[6]2) +BE7 H7 H(C[6]C[6]2) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BE7 C1 C2 single 1.500 0.020 1.500 0.020 -BE7 O9 C1 deloc 1.250 0.020 1.250 0.020 -BE7 O8 C1 deloc 1.250 0.020 1.250 0.020 -BE7 C2 C3 single 1.390 0.020 1.390 0.020 -BE7 C2 C7 double 1.390 0.020 1.390 0.020 -BE7 C3 C4 double 1.390 0.020 1.390 0.020 -BE7 H3 C3 single 1.082 0.013 0.975 0.010 -BE7 C4 C5 single 1.390 0.020 1.390 0.020 -BE7 H4 C4 single 1.082 0.013 0.975 0.010 -BE7 C6 C5 double 1.390 0.020 1.390 0.020 -BE7 C5 HG single 2.295 0.020 2.295 0.020 -BE7 C7 C6 single 1.390 0.020 1.390 0.020 -BE7 H6 C6 single 1.082 0.013 0.975 0.010 -BE7 H7 C7 single 1.082 0.013 0.975 0.010 -BE7 HG CL1 single 2.700 0.020 2.700 0.020 +BE7 C5 HG SING n 2.460 0.04 2.460 0.04 +BE7 C1 C2 SINGLE n 1.510 0.0127 1.510 0.0127 +BE7 C1 O9 SINGLE n 1.247 0.0168 1.247 0.0168 +BE7 C1 O8 DOUBLE n 1.247 0.0168 1.247 0.0168 +BE7 C2 C3 DOUBLE n 1.428 0.0200 1.428 0.0200 +BE7 C2 C7 SINGLE n 1.428 0.0200 1.428 0.0200 +BE7 C3 C4 SINGLE n 1.391 0.0200 1.391 0.0200 +BE7 C4 C5 DOUBLE n 1.385 0.0200 1.385 0.0200 +BE7 C5 C6 SINGLE n 1.385 0.0200 1.385 0.0200 +BE7 C6 C7 DOUBLE n 1.391 0.0200 1.391 0.0200 +BE7 C3 H3 SINGLE n 1.085 0.0150 0.950 0.0100 +BE7 C4 H4 SINGLE n 1.085 0.0150 0.945 0.0200 +BE7 C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 +BE7 C7 H7 SINGLE n 1.085 0.0150 0.950 0.0100 loop_ _chem_comp_angle.comp_id @@ -90,28 +108,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BE7 CL1 HG C5 180.000 3.000 -BE7 HG C5 C4 120.000 3.000 -BE7 HG C5 C6 120.000 3.000 -BE7 C4 C5 C6 120.000 3.000 -BE7 C5 C4 H4 120.000 3.000 -BE7 C5 C4 C3 120.000 3.000 -BE7 H4 C4 C3 120.000 3.000 -BE7 C4 C3 H3 120.000 3.000 -BE7 C4 C3 C2 120.000 3.000 -BE7 H3 C3 C2 120.000 3.000 -BE7 C5 C6 H6 120.000 3.000 -BE7 C5 C6 C7 120.000 3.000 -BE7 H6 C6 C7 120.000 3.000 -BE7 C6 C7 H7 120.000 3.000 -BE7 C6 C7 C2 120.000 3.000 -BE7 H7 C7 C2 120.000 3.000 -BE7 C7 C2 C1 120.000 3.000 -BE7 C7 C2 C3 120.000 3.000 -BE7 C1 C2 C3 120.000 3.000 -BE7 C2 C1 O9 120.000 3.000 -BE7 C2 C1 O8 120.000 3.000 -BE7 O9 C1 O8 123.000 3.000 +BE7 HG C5 C4 125.2645 5.0 +BE7 HG C5 C6 125.2645 5.0 +BE7 C2 C1 O9 117.162 3.00 +BE7 C2 C1 O8 117.162 3.00 +BE7 O9 C1 O8 125.677 2.04 +BE7 C1 C2 C3 120.969 2.27 +BE7 C1 C2 C7 120.969 2.27 +BE7 C3 C2 C7 118.061 2.26 +BE7 C2 C3 C4 120.714 1.74 +BE7 C2 C3 H3 119.943 1.50 +BE7 C4 C3 H3 119.343 3.00 +BE7 C3 C4 C5 120.006 3.00 +BE7 C3 C4 H4 119.605 3.00 +BE7 C5 C4 H4 120.389 3.00 +BE7 C4 C5 C6 109.471 3.00 +BE7 C5 C6 C7 120.006 3.00 +BE7 C5 C6 H6 120.389 3.00 +BE7 C7 C6 H6 119.605 3.00 +BE7 C2 C7 C6 120.714 1.74 +BE7 C2 C7 H7 119.943 1.50 +BE7 C6 C7 H7 119.343 3.00 loop_ _chem_comp_tor.comp_id @@ -123,24 +140,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BE7 var_1 C4 C5 HG CL1 180.000 20.000 1 -BE7 CONST_1 HG C5 C4 C3 180.000 0.000 0 -BE7 CONST_2 C5 C4 C3 C2 0.000 0.000 0 -BE7 CONST_3 HG C5 C6 C7 180.000 0.000 0 -BE7 CONST_4 C5 C6 C7 C2 0.000 0.000 0 -BE7 CONST_5 C6 C7 C2 C1 180.000 0.000 0 -BE7 CONST_6 C7 C2 C3 C4 0.000 0.000 0 -BE7 var_2 C7 C2 C1 O8 179.440 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BE7 chir_01 HG CL1 C5 . cross0 +BE7 sp2_sp2_1 O9 C1 C2 C3 180.000 5.0 2 +BE7 sp2_sp2_2 C1 C2 C3 C4 180.000 5.0 1 +BE7 sp2_sp2_3 C1 C2 C7 C6 180.000 5.0 1 +BE7 sp2_sp2_4 C2 C3 C4 C5 0.000 5.0 1 +BE7 sp2_sp3_1 C3 C4 C5 C6 0.000 20.0 2 +BE7 sp2_sp3_2 C4 C5 C6 C7 0.000 20.0 2 +BE7 sp2_sp2_5 C5 C6 C7 C2 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -149,17 +155,47 @@ _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd BE7 plan-1 C1 0.020 BE7 plan-1 C2 0.020 -BE7 plan-1 O9 0.020 BE7 plan-1 O8 0.020 -BE7 plan-2 C2 0.020 +BE7 plan-1 O9 0.020 BE7 plan-2 C1 0.020 +BE7 plan-2 C2 0.020 BE7 plan-2 C3 0.020 BE7 plan-2 C7 0.020 -BE7 plan-2 C4 0.020 -BE7 plan-2 C5 0.020 -BE7 plan-2 C6 0.020 -BE7 plan-2 H3 0.020 -BE7 plan-2 H4 0.020 -BE7 plan-2 HG 0.020 -BE7 plan-2 H6 0.020 -BE7 plan-2 H7 0.020 +BE7 plan-3 C2 0.020 +BE7 plan-3 C3 0.020 +BE7 plan-3 C4 0.020 +BE7 plan-3 H3 0.020 +BE7 plan-4 C3 0.020 +BE7 plan-4 C4 0.020 +BE7 plan-4 C5 0.020 +BE7 plan-4 H4 0.020 +BE7 plan-5 C5 0.020 +BE7 plan-5 C6 0.020 +BE7 plan-5 C7 0.020 +BE7 plan-5 H6 0.020 +BE7 plan-6 C2 0.020 +BE7 plan-6 C6 0.020 +BE7 plan-6 C7 0.020 +BE7 plan-6 H7 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +BE7 ring-1 C2 NO +BE7 ring-1 C3 NO +BE7 ring-1 C4 NO +BE7 ring-1 C5 NO +BE7 ring-1 C6 NO +BE7 ring-1 C7 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BE7 acedrg 300 "dictionary generator" +BE7 acedrg_database 12 "data source" +BE7 rdkit 2019.09.1 "Chemoinformatics tool" +BE7 servalcat 0.4.88 'optimization tool' diff --git a/b/BPT.cif b/b/BPT.cif index 43eb500655..92f277393c 100644 --- a/b/BPT.cif +++ b/b/BPT.cif @@ -7,56 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BPT BPT 'BIS(TRANS-PLATINUM ETHYLENEDIAMINE D' NON-POLYMER 38 14 . +BPT BPT "BIS(TRANS-PLATINUM ETHYLENEDIAMINE DIAMINE CHLORO)COMPLEX" NON-POLYMER 36 12 . data_comp_BPT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BPT CL2 CL CL 0.000 0.000 0.000 0.000 -BPT PT2 PT PT 0.000 -0.697 -1.232 -1.394 -BPT N5 N NT3 0.000 0.253 -2.744 -0.491 -BPT HN53 H H 0.000 0.277 -3.619 -1.060 -BPT HN52 H H 0.000 1.245 -2.505 -0.292 -BPT HN51 H H 0.000 -0.237 -2.918 0.408 -BPT N6 N NT3 0.000 -1.656 0.286 -2.302 -BPT HN63 H H 0.000 -1.186 1.189 -2.082 -BPT HN62 H H 0.000 -1.622 0.158 -3.333 -BPT HN61 H H 0.000 -2.642 0.309 -1.958 -BPT N2 N NT2 0.000 -1.392 -2.492 -2.780 -BPT HN21 H H 0.000 -1.694 -1.950 -3.606 -BPT HN22 H H 0.000 -2.200 -3.005 -2.392 -BPT C4 C CH2 0.000 -0.356 -3.437 -3.169 -BPT HC41 H H 0.000 -0.215 -4.206 -2.407 -BPT HC42 H H 0.000 0.593 -2.930 -3.353 -BPT C3 C CH2 0.000 -0.867 -4.107 -4.510 -BPT HC31 H H 0.000 -0.895 -3.287 -5.231 -BPT HC32 H H 0.000 -1.887 -4.426 -4.284 -BPT C2 C CH2 0.000 -0.040 -5.343 -5.131 -BPT HC21 H H 0.000 -0.726 -5.818 -5.835 -BPT HC22 H H 0.000 0.139 -6.016 -4.289 -BPT C1 C CH2 0.000 1.328 -5.028 -5.856 -BPT HC11 H H 0.000 2.083 -4.684 -5.145 -BPT HC12 H H 0.000 1.197 -4.277 -6.638 -BPT N1 N NT2 0.000 1.760 -6.284 -6.455 -BPT HN11 H H 0.000 1.179 -6.474 -7.287 -BPT HN12 H H 0.000 1.632 -7.043 -5.766 -BPT PT1 PT PT 0.000 3.681 -6.183 -6.990 -BPT CL1 CL CL 0.000 5.598 -6.070 -7.501 -BPT N4 N NT3 0.000 3.148 -6.399 -8.919 -BPT HN43 H H 0.000 3.938 -6.801 -9.467 -BPT HN42 H H 0.000 2.346 -7.057 -8.992 -BPT HN41 H H 0.000 2.898 -5.459 -9.304 -BPT N3 N NT3 0.000 4.209 -5.963 -5.073 -BPT HN33 H H 0.000 3.429 -6.150 -4.404 -BPT HN32 H H 0.000 4.975 -6.613 -4.812 -BPT HN31 H H 0.000 4.545 -4.986 -4.960 +BPT PT1 PT1 PT PT 1.00 -9.022 -5.770 -14.215 +BPT PT2 PT2 PT PT 1.00 -10.010 2.849 -14.354 +BPT CL1 CL1 CL CL -1 -7.373 -7.372 -15.407 +BPT N1 N1 N N32 0 -9.959 -4.426 -12.586 +BPT C1 C1 C CH2 0 -10.614 -3.274 -13.230 +BPT C2 C2 C CH2 0 -11.293 -2.284 -12.297 +BPT C3 C3 C CH2 0 -11.932 -1.057 -12.941 +BPT C4 C4 C CH2 0 -11.008 0.107 -13.263 +BPT N2 N2 N N32 0 -11.642 1.285 -13.882 +BPT N3 N3 N N33 0 -7.246 -4.297 -14.097 +BPT N4 N4 N N33 0 -10.519 -7.497 -13.883 +BPT N5 N5 N N33 0 -9.901 1.561 -16.270 +BPT N6 N6 N N33 0 -11.126 4.228 -12.875 +BPT CL2 CL2 CL CL -1 -9.035 4.509 -16.088 +BPT HN11 HN11 H H 0 -9.324 -4.155 -12.036 +BPT HN12 HN12 H H 0 -10.545 -4.899 -12.126 +BPT HC11 HC11 H H 0 -11.281 -3.624 -13.862 +BPT HC12 HC12 H H 0 -9.932 -2.802 -13.759 +BPT HC21 HC21 H H 0 -10.633 -1.985 -11.633 +BPT HC22 HC22 H H 0 -11.990 -2.765 -11.799 +BPT HC31 HC31 H H 0 -12.637 -0.729 -12.341 +BPT HC32 HC32 H H 0 -12.379 -1.333 -13.771 +BPT HC41 HC41 H H 0 -10.300 -0.205 -13.870 +BPT HC42 HC42 H H 0 -10.571 0.405 -12.434 +BPT HN21 HN21 H H 0 -12.045 1.062 -14.634 +BPT HN22 HN22 H H 0 -12.238 1.638 -13.336 +BPT HN31 HN31 H H 0 -7.536 -3.448 -14.055 +BPT HN32 HN32 H H 0 -6.717 -4.375 -14.819 +BPT HN33 HN33 H H 0 -6.746 -4.456 -13.369 +BPT HN41 HN41 H H 0 -11.365 -7.197 -13.908 +BPT HN42 HN42 H H 0 -10.387 -7.887 -13.084 +BPT HN43 HN43 H H 0 -10.429 -8.127 -14.517 +BPT HN51 HN51 H H 0 -10.721 1.410 -16.602 +BPT HN52 HN52 H H 0 -9.519 0.766 -16.100 +BPT HN53 HN53 H H 0 -9.416 1.972 -16.904 +BPT HN61 HN61 H H 0 -12.015 4.145 -12.969 +BPT HN62 HN62 H H 0 -10.911 5.088 -13.015 +BPT HN63 HN63 H H 0 -10.916 4.023 -12.026 loop_ _chem_comp_tree.comp_id @@ -64,91 +65,133 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -BPT CL2 n/a PT2 START -BPT PT2 CL2 N2 . -BPT N5 PT2 HN51 . -BPT HN53 N5 . . -BPT HN52 N5 . . -BPT HN51 N5 . . -BPT N6 PT2 HN61 . -BPT HN63 N6 . . -BPT HN62 N6 . . -BPT HN61 N6 . . -BPT N2 PT2 C4 . -BPT HN21 N2 . . -BPT HN22 N2 . . -BPT C4 N2 C3 . -BPT HC41 C4 . . -BPT HC42 C4 . . -BPT C3 C4 C2 . -BPT HC31 C3 . . -BPT HC32 C3 . . -BPT C2 C3 C1 . -BPT HC21 C2 . . -BPT HC22 C2 . . -BPT C1 C2 N1 . -BPT HC11 C1 . . -BPT HC12 C1 . . -BPT N1 C1 PT1 . -BPT HN11 N1 . . -BPT HN12 N1 . . -BPT PT1 N1 N3 . -BPT CL1 PT1 . . -BPT N4 PT1 HN41 . -BPT HN43 N4 . . -BPT HN42 N4 . . -BPT HN41 N4 . . -BPT N3 PT1 HN31 . -BPT HN33 N3 . . -BPT HN32 N3 . . -BPT HN31 N3 . END +BPT CL2 n/a PT2 START +BPT PT2 CL2 N2 . +BPT N5 PT2 HN51 . +BPT HN53 N5 . . +BPT HN52 N5 . . +BPT HN51 N5 . . +BPT N6 PT2 HN61 . +BPT HN63 N6 . . +BPT HN62 N6 . . +BPT HN61 N6 . . +BPT N2 PT2 C4 . +BPT HN21 N2 . . +BPT HN22 N2 . . +BPT C4 N2 C3 . +BPT HC41 C4 . . +BPT HC42 C4 . . +BPT C3 C4 C2 . +BPT HC31 C3 . . +BPT HC32 C3 . . +BPT C2 C3 C1 . +BPT HC21 C2 . . +BPT HC22 C2 . . +BPT C1 C2 N1 . +BPT HC11 C1 . . +BPT HC12 C1 . . +BPT N1 C1 PT1 . +BPT HN11 N1 . . +BPT HN12 N1 . . +BPT PT1 N1 N3 . +BPT CL1 PT1 . . +BPT N4 PT1 HN41 . +BPT HN43 N4 . . +BPT HN42 N4 . . +BPT HN41 N4 . . +BPT N3 PT1 HN31 . +BPT HN33 N3 . . +BPT HN32 N3 . . +BPT HN31 N3 . END + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +BPT CL1 Cl +BPT N1 N(CCHH)(H)2 +BPT C1 C(CCHH)(NHH)(H)2 +BPT C2 C(CCHH)(CHHN)(H)2 +BPT C3 C(CCHH)(CHHN)(H)2 +BPT C4 C(CCHH)(NHH)(H)2 +BPT N2 N(CCHH)(H)2 +BPT N3 N(H)3 +BPT N4 N(H)3 +BPT N5 N(H)3 +BPT N6 N(H)3 +BPT CL2 Cl +BPT HN11 H(NCH) +BPT HN12 H(NCH) +BPT HC11 H(CCHN) +BPT HC12 H(CCHN) +BPT HC21 H(CCCH) +BPT HC22 H(CCCH) +BPT HC31 H(CCCH) +BPT HC32 H(CCCH) +BPT HC41 H(CCHN) +BPT HC42 H(CCHN) +BPT HN21 H(NCH) +BPT HN22 H(NCH) +BPT HN31 H(NHH) +BPT HN32 H(NHH) +BPT HN33 H(NHH) +BPT HN41 H(NHH) +BPT HN42 H(NHH) +BPT HN43 H(NHH) +BPT HN51 H(NHH) +BPT HN52 H(NHH) +BPT HN53 H(NHH) +BPT HN61 H(NHH) +BPT HN62 H(NHH) +BPT HN63 H(NHH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BPT CL1 PT1 single 2.425 0.020 2.425 0.020 -BPT PT1 N1 single 2.035 0.020 2.035 0.020 -BPT N3 PT1 single 2.035 0.020 2.035 0.020 -BPT N4 PT1 single 2.035 0.020 2.035 0.020 -BPT N1 C1 single 1.472 0.020 1.472 0.020 -BPT HN11 N1 single 1.036 0.016 0.914 0.007 -BPT HN12 N1 single 1.036 0.016 0.914 0.007 -BPT C1 C2 single 1.524 0.020 1.524 0.020 -BPT HC11 C1 single 1.089 0.010 0.989 0.005 -BPT HC12 C1 single 1.089 0.010 0.989 0.005 -BPT C2 C3 single 1.524 0.020 1.524 0.020 -BPT HC21 C2 single 1.089 0.010 0.989 0.005 -BPT HC22 C2 single 1.089 0.010 0.989 0.005 -BPT C3 C4 single 1.524 0.020 1.524 0.020 -BPT HC31 C3 single 1.089 0.010 0.989 0.005 -BPT HC32 C3 single 1.089 0.010 0.989 0.005 -BPT C4 N2 single 1.472 0.020 1.472 0.020 -BPT HC41 C4 single 1.089 0.010 0.989 0.005 -BPT HC42 C4 single 1.089 0.010 0.989 0.005 -BPT N2 PT2 single 2.035 0.020 2.035 0.020 -BPT HN21 N2 single 1.036 0.016 0.914 0.007 -BPT HN22 N2 single 1.036 0.016 0.914 0.007 -BPT N5 PT2 single 2.035 0.020 2.035 0.020 -BPT N6 PT2 single 2.035 0.020 2.035 0.020 -BPT PT2 CL2 single 2.425 0.020 2.425 0.020 -BPT HN31 N3 single 1.036 0.016 0.914 0.007 -BPT HN32 N3 single 1.036 0.016 0.914 0.007 -BPT HN33 N3 single 1.036 0.016 0.914 0.007 -BPT HN41 N4 single 1.036 0.016 0.914 0.007 -BPT HN42 N4 single 1.036 0.016 0.914 0.007 -BPT HN43 N4 single 1.036 0.016 0.914 0.007 -BPT HN51 N5 single 1.036 0.016 0.914 0.007 -BPT HN52 N5 single 1.036 0.016 0.914 0.007 -BPT HN53 N5 single 1.036 0.016 0.914 0.007 -BPT HN61 N6 single 1.036 0.016 0.914 0.007 -BPT HN62 N6 single 1.036 0.016 0.914 0.007 -BPT HN63 N6 single 1.036 0.016 0.914 0.007 +BPT PT1 CL1 SING n 2.590 0.04 2.590 0.04 +BPT PT1 N1 SING n 2.310 0.04 2.310 0.04 +BPT PT1 N3 SING n 2.310 0.04 2.310 0.04 +BPT PT1 N4 SING n 2.310 0.04 2.310 0.04 +BPT N2 PT2 SING n 2.310 0.04 2.310 0.04 +BPT PT2 N5 SING n 2.310 0.04 2.310 0.04 +BPT PT2 N6 SING n 2.310 0.04 2.310 0.04 +BPT PT2 CL2 SING n 2.590 0.04 2.590 0.04 +BPT N1 C1 SINGLE n 1.467 0.0200 1.467 0.0200 +BPT C1 C2 SINGLE n 1.513 0.0142 1.513 0.0142 +BPT C2 C3 SINGLE n 1.521 0.0100 1.521 0.0100 +BPT C3 C4 SINGLE n 1.513 0.0142 1.513 0.0142 +BPT C4 N2 SINGLE n 1.467 0.0200 1.467 0.0200 +BPT N1 HN11 SINGLE n 1.018 0.0520 0.881 0.0200 +BPT N1 HN12 SINGLE n 1.018 0.0520 0.881 0.0200 +BPT C1 HC11 SINGLE n 1.092 0.0100 0.983 0.0200 +BPT C1 HC12 SINGLE n 1.092 0.0100 0.983 0.0200 +BPT C2 HC21 SINGLE n 1.092 0.0100 0.982 0.0163 +BPT C2 HC22 SINGLE n 1.092 0.0100 0.982 0.0163 +BPT C3 HC31 SINGLE n 1.092 0.0100 0.982 0.0163 +BPT C3 HC32 SINGLE n 1.092 0.0100 0.982 0.0163 +BPT C4 HC41 SINGLE n 1.092 0.0100 0.983 0.0200 +BPT C4 HC42 SINGLE n 1.092 0.0100 0.983 0.0200 +BPT N2 HN21 SINGLE n 1.018 0.0520 0.881 0.0200 +BPT N2 HN22 SINGLE n 1.018 0.0520 0.881 0.0200 +BPT N3 HN31 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N3 HN32 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N3 HN33 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N4 HN41 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N4 HN42 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N4 HN43 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N5 HN51 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N5 HN52 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N5 HN53 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N6 HN61 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N6 HN62 SINGLE n 1.018 0.0520 0.898 0.0200 +BPT N6 HN63 SINGLE n 1.018 0.0520 0.898 0.0200 loop_ _chem_comp_angle.comp_id @@ -157,78 +200,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BPT CL2 PT2 N5 90.000 3.000 -BPT CL2 PT2 N6 90.000 3.000 -BPT CL2 PT2 N2 180.000 3.000 -BPT N5 PT2 N6 180.000 3.000 -BPT N5 PT2 N2 90.000 3.000 -BPT N6 PT2 N2 90.000 3.000 -BPT PT2 N5 HN53 109.500 3.000 -BPT PT2 N5 HN52 109.500 3.000 -BPT PT2 N5 HN51 109.500 3.000 -BPT HN53 N5 HN52 109.470 3.000 -BPT HN53 N5 HN51 109.470 3.000 -BPT HN52 N5 HN51 109.470 3.000 -BPT PT2 N6 HN63 109.500 3.000 -BPT PT2 N6 HN62 109.500 3.000 -BPT PT2 N6 HN61 109.500 3.000 -BPT HN63 N6 HN62 109.470 3.000 -BPT HN63 N6 HN61 109.470 3.000 -BPT HN62 N6 HN61 109.470 3.000 -BPT PT2 N2 HN21 109.500 3.000 -BPT PT2 N2 HN22 109.500 3.000 -BPT PT2 N2 C4 109.500 3.000 -BPT HN21 N2 HN22 109.500 3.000 -BPT HN21 N2 C4 109.500 3.000 -BPT HN22 N2 C4 109.500 3.000 -BPT N2 C4 HC41 109.500 3.000 -BPT N2 C4 HC42 109.500 3.000 -BPT N2 C4 C3 109.500 3.000 -BPT HC41 C4 HC42 107.900 3.000 -BPT HC41 C4 C3 109.470 3.000 -BPT HC42 C4 C3 109.470 3.000 -BPT C4 C3 HC31 109.470 3.000 -BPT C4 C3 HC32 109.470 3.000 -BPT C4 C3 C2 111.000 3.000 -BPT HC31 C3 HC32 107.900 3.000 -BPT HC31 C3 C2 109.470 3.000 -BPT HC32 C3 C2 109.470 3.000 -BPT C3 C2 HC21 109.470 3.000 -BPT C3 C2 HC22 109.470 3.000 -BPT C3 C2 C1 111.000 3.000 -BPT HC21 C2 HC22 107.900 3.000 -BPT HC21 C2 C1 109.470 3.000 -BPT HC22 C2 C1 109.470 3.000 -BPT C2 C1 HC11 109.470 3.000 -BPT C2 C1 HC12 109.470 3.000 -BPT C2 C1 N1 109.500 3.000 -BPT HC11 C1 HC12 107.900 3.000 -BPT HC11 C1 N1 109.500 3.000 -BPT HC12 C1 N1 109.500 3.000 -BPT C1 N1 HN11 109.500 3.000 -BPT C1 N1 HN12 109.500 3.000 -BPT C1 N1 PT1 109.500 3.000 -BPT HN11 N1 HN12 109.500 3.000 -BPT HN11 N1 PT1 109.500 3.000 -BPT HN12 N1 PT1 109.500 3.000 -BPT N1 PT1 CL1 180.000 3.000 -BPT N1 PT1 N4 90.000 3.000 -BPT N1 PT1 N3 90.000 3.000 -BPT CL1 PT1 N4 90.000 3.000 -BPT CL1 PT1 N3 90.000 3.000 -BPT N4 PT1 N3 180.000 3.000 -BPT PT1 N4 HN43 109.500 3.000 -BPT PT1 N4 HN42 109.500 3.000 -BPT PT1 N4 HN41 109.500 3.000 -BPT HN43 N4 HN42 109.470 3.000 -BPT HN43 N4 HN41 109.470 3.000 -BPT HN42 N4 HN41 109.470 3.000 -BPT PT1 N3 HN33 109.500 3.000 -BPT PT1 N3 HN32 109.500 3.000 -BPT PT1 N3 HN31 109.500 3.000 -BPT HN33 N3 HN32 109.470 3.000 -BPT HN33 N3 HN31 109.470 3.000 -BPT HN32 N3 HN31 109.470 3.000 +BPT PT1 N1 C1 109.47 5.0 +BPT PT1 N1 HN11 109.47 5.0 +BPT PT1 N1 HN12 109.47 5.0 +BPT PT1 N3 HN31 109.47 5.0 +BPT PT1 N3 HN32 109.47 5.0 +BPT PT1 N3 HN33 109.47 5.0 +BPT PT1 N4 HN41 109.47 5.0 +BPT PT1 N4 HN42 109.47 5.0 +BPT PT1 N4 HN43 109.47 5.0 +BPT PT2 N2 C4 109.47 5.0 +BPT PT2 N2 HN21 109.47 5.0 +BPT PT2 N2 HN22 109.47 5.0 +BPT PT2 N5 HN51 109.47 5.0 +BPT PT2 N5 HN52 109.47 5.0 +BPT PT2 N5 HN53 109.47 5.0 +BPT PT2 N6 HN61 109.47 5.0 +BPT PT2 N6 HN62 109.47 5.0 +BPT PT2 N6 HN63 109.47 5.0 +BPT C1 N1 HN11 109.340 3.00 +BPT C1 N1 HN12 109.340 3.00 +BPT HN11 N1 HN12 108.079 3.00 +BPT N1 C1 C2 114.066 3.00 +BPT N1 C1 HC11 108.448 3.00 +BPT N1 C1 HC12 108.448 3.00 +BPT C2 C1 HC11 109.277 3.00 +BPT C2 C1 HC12 109.277 3.00 +BPT HC11 C1 HC12 107.705 3.00 +BPT C1 C2 C3 114.281 3.00 +BPT C1 C2 HC21 108.846 1.54 +BPT C1 C2 HC22 108.846 1.54 +BPT C3 C2 HC21 108.910 1.50 +BPT C3 C2 HC22 108.910 1.50 +BPT HC21 C2 HC22 107.958 2.23 +BPT C2 C3 C4 114.281 3.00 +BPT C2 C3 HC31 108.910 1.50 +BPT C2 C3 HC32 108.910 1.50 +BPT C4 C3 HC31 108.846 1.54 +BPT C4 C3 HC32 108.846 1.54 +BPT HC31 C3 HC32 107.958 2.23 +BPT C3 C4 N2 114.066 3.00 +BPT C3 C4 HC41 109.277 3.00 +BPT C3 C4 HC42 109.277 3.00 +BPT N2 C4 HC41 108.448 3.00 +BPT N2 C4 HC42 108.448 3.00 +BPT HC41 C4 HC42 107.705 3.00 +BPT C4 N2 HN21 109.340 3.00 +BPT C4 N2 HN22 109.340 3.00 +BPT HN21 N2 HN22 108.079 3.00 +BPT HN31 N3 HN32 107.512 3.00 +BPT HN31 N3 HN33 107.512 3.00 +BPT HN32 N3 HN33 107.512 3.00 +BPT HN41 N4 HN42 107.512 3.00 +BPT HN41 N4 HN43 107.512 3.00 +BPT HN42 N4 HN43 107.512 3.00 +BPT HN51 N5 HN52 107.512 3.00 +BPT HN51 N5 HN53 107.512 3.00 +BPT HN52 N5 HN53 107.512 3.00 +BPT HN61 N6 HN62 107.512 3.00 +BPT HN61 N6 HN63 107.512 3.00 +BPT HN62 N6 HN63 107.512 3.00 loop_ _chem_comp_tor.comp_id @@ -240,25 +271,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BPT var_1 HN53 N5 PT2 CL2 0.000 20.000 1 -BPT var_2 HN63 N6 PT2 CL2 0.000 20.000 1 -BPT var_3 HN21 N2 PT2 N5 0.000 20.000 1 -BPT var_4 PT2 N2 C4 C3 -165.087 20.000 1 -BPT var_5 N2 C4 C3 C2 -172.645 20.000 3 -BPT var_6 C4 C3 C2 C1 -74.841 20.000 3 -BPT var_7 C3 C2 C1 N1 -173.014 20.000 3 -BPT var_8 C2 C1 N1 PT1 -165.016 20.000 1 -BPT var_9 C1 N1 PT1 N4 0.000 20.000 1 -BPT var_10 HN43 N4 PT1 N1 0.000 20.000 1 -BPT var_11 HN33 N3 PT1 N1 0.000 20.000 1 +BPT sp3_sp3_1 C2 C1 N1 HN11 180.000 10.0 3 +BPT sp3_sp3_2 N1 C1 C2 C3 180.000 10.0 3 +BPT sp3_sp3_3 C1 C2 C3 C4 180.000 10.0 3 +BPT sp3_sp3_4 C2 C3 C4 N2 180.000 10.0 3 +BPT sp3_sp3_5 C3 C4 N2 HN21 180.000 10.0 3 loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -BPT chir_01 PT1 N1 CL1 N4 cross2 -BPT chir_02 PT2 CL2 N2 N5 cross2 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BPT acedrg 300 "dictionary generator" +BPT acedrg_database 12 "data source" +BPT rdkit 2019.09.1 "Chemoinformatics tool" +BPT servalcat 0.4.88 'optimization tool' diff --git a/h/HDM.cif b/h/HDM.cif index d43ab68351..ab610f4322 100644 --- a/h/HDM.cif +++ b/h/HDM.cif @@ -7,99 +7,100 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HDM HDM 'DIMETHYL PROPIONATE ESTER HEME ' NON-POLYMER 81 45 . +HDM HDM "DIMETHYL PROPIONATE ESTER HEME" NON-POLYMER 80 44 . data_comp_HDM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HDM O1D O O -0.500 0.000 0.000 0.000 -HDM CGD C C 0.000 -0.553 -1.086 0.284 -HDM O2D O O2 -0.500 0.123 -2.136 0.343 -HDM CSD C CH3 0.000 1.600 -2.173 0.087 -HDM HSD3 H H 0.000 1.815 -1.834 -0.899 -HDM HSD2 H H 0.000 2.113 -1.546 0.779 -HDM HSD1 H H 0.000 1.971 -3.166 0.192 -HDM CBD C CH2 0.000 -2.035 -1.127 0.553 -HDM HP63 H H 0.000 -2.210 -1.499 1.565 -HDM HP64 H H 0.000 -2.516 -1.794 -0.166 -HDM CAD C CH2 0.000 -2.619 0.280 0.416 -HDM HP61 H H 0.000 -2.442 0.650 -0.596 -HDM HP62 H H 0.000 -2.135 0.945 1.135 -HDM C3D C CR5 0.000 -4.100 0.239 0.686 -HDM C4D C CR5 0.000 -5.133 0.024 -0.281 -HDM CHA C C1 0.000 -4.991 -0.423 -1.554 -HDM HGM H H 0.000 -4.049 -0.838 -1.870 -HDM C1A C CR5 0.000 -6.052 -0.352 -2.459 -HDM ND N NR5 0.000 -6.324 0.363 0.292 -HDM FE FE FE 0.000 -7.910 0.850 -0.573 -HDM C2D C CR5 0.000 -4.707 0.396 1.876 -HDM CMD C CH3 0.000 -4.051 0.686 3.198 -HDM HM53 H H 0.000 -4.418 1.604 3.579 -HDM HM52 H H 0.000 -4.272 -0.093 3.879 -HDM HM51 H H 0.000 -3.003 0.753 3.064 -HDM C1D C CR5 0.000 -6.104 0.234 1.639 -HDM CHD C C1 0.000 -7.087 -0.001 2.545 -HDM HBM H H 0.000 -6.835 -0.187 3.575 -HDM C4C C CR5 0.000 -8.427 -0.002 2.144 -HDM NC N NR5 0.000 -8.910 0.493 0.984 -HDM C3C C CR5 0.000 -9.507 -0.509 2.898 -HDM CAC C C1 0.000 -9.423 -1.261 4.156 -HDM HV4A H H 0.000 -8.891 -2.197 4.190 -HDM CBC C C2 0.000 -10.003 -0.785 5.256 -HDM HV4T H H 0.000 -10.536 0.152 5.225 -HDM HV4C H H 0.000 -9.943 -1.335 6.182 -HDM C2C C CR5 0.000 -10.667 -0.083 2.237 -HDM CMC C CH3 0.000 -12.093 -0.362 2.629 -HDM HM33 H H 0.000 -12.699 -0.391 1.761 -HDM HM32 H H 0.000 -12.146 -1.295 3.127 -HDM HM31 H H 0.000 -12.438 0.403 3.275 -HDM C1C C CR5 0.000 -10.252 0.650 1.145 -HDM CHC C C1 0.000 -11.087 1.436 0.261 -HDM HAM H H 0.000 -12.127 1.580 0.500 -HDM C4B C CR5 0.000 -10.581 1.984 -0.851 -HDM NB N NR5 0.000 -9.371 1.678 -1.403 -HDM C3B C CR5 0.000 -11.190 3.053 -1.685 -HDM CAB C C1 0.000 -12.360 3.875 -1.344 -HDM HV2A H H 0.000 -12.771 4.555 -2.072 -HDM CBB C C2 0.000 -12.912 3.779 -0.138 -HDM HV2T H H 0.000 -12.443 3.178 0.626 -HDM HV2C H H 0.000 -13.830 4.301 0.083 -HDM C2B C CR5 0.000 -10.439 3.110 -2.825 -HDM CMB C CH3 0.000 -10.606 4.064 -3.975 -HDM HM13 H H 0.000 -9.719 4.629 -4.096 -HDM HM12 H H 0.000 -10.800 3.518 -4.861 -HDM HM11 H H 0.000 -11.416 4.716 -3.777 -HDM C1B C CR5 0.000 -9.460 2.084 -2.715 -HDM CHB C C1 0.000 -8.717 1.546 -3.718 -HDM HDM H H 0.000 -8.875 1.880 -4.730 -HDM C4A C CR5 0.000 -7.750 0.566 -3.460 -HDM NA N NR5 0.000 -7.203 0.340 -2.239 -HDM C3A C CR5 0.000 -7.171 -0.311 -4.374 -HDM CMA C CH3 0.000 -7.592 -0.510 -5.806 -HDM HM83 H H 0.000 -7.989 0.396 -6.186 -HDM HM82 H H 0.000 -6.752 -0.797 -6.384 -HDM HM81 H H 0.000 -8.330 -1.267 -5.856 -HDM C2A C CR5 0.000 -6.147 -0.965 -3.709 -HDM CAA C CH2 0.000 -5.251 -2.037 -4.263 -HDM HP71 H H 0.000 -5.792 -2.607 -5.021 -HDM HP72 H H 0.000 -4.943 -2.706 -3.457 -HDM CBA C CH2 0.000 -4.015 -1.392 -4.893 -HDM HP73 H H 0.000 -3.475 -0.822 -4.134 -HDM HP74 H H 0.000 -4.324 -0.723 -5.698 -HDM CGA C C 0.000 -3.116 -2.467 -5.448 -HDM O1A O O -0.500 -3.443 -3.670 -5.347 -HDM O2A O O2 -0.500 -2.043 -2.156 -6.010 -HDM CSA C CH3 0.000 -1.098 -3.169 -6.587 -HDM HSA3 H H 0.000 -0.759 -3.835 -5.828 -HDM HSA2 H H 0.000 -1.583 -3.738 -7.345 -HDM HSA1 H H 0.000 -0.252 -2.685 -7.016 +HDM FE FE FE FE 4.00 -9.560 -1.249 4.316 +HDM NA NA N NRD5 -1 -10.489 -0.619 6.075 +HDM C1A C1A C CR5 0 -11.735 -0.964 6.493 +HDM C2A C2A C CR5 0 -12.078 -0.200 7.591 +HDM CAA CAA C CH2 0 -13.379 -0.262 8.351 +HDM CBA CBA C CH2 0 -13.405 -1.300 9.470 +HDM CGA CGA C C 0 -14.691 -1.313 10.248 +HDM O1A O1A O O 0 -14.937 -0.586 11.185 +HDM O2A O2A O O 0 -15.543 -2.245 9.764 +HDM CSA CSA C CH3 0 -16.844 -2.422 10.383 +HDM C3A C3A C CR5 0 -11.013 0.610 7.866 +HDM CMA CMA C CH3 0 -10.935 1.616 8.986 +HDM C4A C4A C CR5 0 -10.043 0.342 6.928 +HDM CHB CHB C C1 0 -8.780 0.937 6.811 +HDM C1B C1B C CR5 0 -7.771 0.756 5.853 +HDM NB NB N NRD5 -1 -7.934 -0.014 4.748 +HDM C2B C2B C CR5 0 -6.484 1.295 5.875 +HDM CMB CMB C CH3 0 -5.906 2.182 6.945 +HDM C3B C3B C CR5 0 -5.803 0.836 4.717 +HDM CAB CAB C C1 0 -4.416 1.116 4.228 +HDM CBB CBB C C2 0 -3.454 1.947 4.572 +HDM C4B C4B C CR5 0 -6.738 0.053 4.041 +HDM CHC CHC C C1 0 -6.563 -0.634 2.816 +HDM C1C C1C C CR5 0 -7.393 -1.531 2.126 +HDM NC NC N NRD5 -1 -8.614 -1.909 2.578 +HDM C2C C2C C CR5 0 -7.116 -2.161 0.911 +HDM CMC CMC C CH3 0 -5.860 -2.014 0.095 +HDM C3C C3C C CR5 0 -8.223 -2.991 0.592 +HDM CAC CAC C C1 0 -8.472 -3.873 -0.592 +HDM CBC CBC C C2 0 -7.888 -4.060 -1.757 +HDM C4C C4C C CR5 0 -9.129 -2.791 1.634 +HDM CHD CHD C C1 0 -10.402 -3.391 1.792 +HDM C1D C1D C CR5 0 -11.339 -3.309 2.831 +HDM ND ND N NRD5 -1 -11.209 -2.452 3.879 +HDM C2D C2D C CR5 0 -12.476 -4.068 2.995 +HDM CMD CMD C CH3 0 -12.991 -5.144 2.071 +HDM C3D C3D C CR5 0 -13.079 -3.650 4.148 +HDM C4D C4D C CR5 0 -12.289 -2.650 4.681 +HDM CHA CHA C C1 0 -12.519 -1.934 5.860 +HDM CAD CAD C CH2 0 -14.362 -4.178 4.743 +HDM CBD CBD C CH2 0 -15.628 -3.370 4.464 +HDM CGD CGD C C 0 -15.927 -3.149 2.999 +HDM O1D O1D O O 0 -16.273 -4.040 2.264 +HDM O2D O2D O O 0 -15.797 -1.855 2.513 +HDM CSD CSD C CH3 0 -15.446 -0.630 3.223 +HDM HP71 HP71 H H 0 -14.111 -0.459 7.726 +HDM HP72 HP72 H H 0 -13.581 0.619 8.736 +HDM HP73 HP73 H H 0 -12.659 -1.117 10.087 +HDM HP74 HP74 H H 0 -13.252 -2.191 9.079 +HDM HSA1 HSA1 H H 0 -16.727 -2.628 11.325 +HDM HSA2 HSA2 H H 0 -17.312 -3.153 9.948 +HDM HSA3 HSA3 H H 0 -17.360 -1.605 10.291 +HDM HM81 HM81 H H 0 -10.015 1.720 9.277 +HDM HM82 HM82 H H 0 -11.463 1.315 9.743 +HDM HM83 HM83 H H 0 -11.274 2.472 8.678 +HDM HDM HDM H H 0 -8.583 1.580 7.475 +HDM HM11 HM11 H H 0 -4.961 1.994 7.050 +HDM HM12 HM12 H H 0 -6.349 2.018 7.792 +HDM HM13 HM13 H H 0 -6.023 3.113 6.695 +HDM HV2A HV2A H H 0 -4.127 0.567 3.516 +HDM HV2C HV2C H H 0 -2.626 1.915 4.120 +HDM HV2T HV2T H H 0 -3.593 2.587 5.248 +HDM HAM HAM H H 0 -5.755 -0.426 2.374 +HDM HM31 HM31 H H 0 -5.667 -2.848 -0.361 +HDM HM32 HM32 H H 0 -5.109 -1.798 0.669 +HDM HM33 HM33 H H 0 -5.978 -1.308 -0.561 +HDM HV4A HV4A H H 0 -9.205 -4.461 -0.502 +HDM HV4C HV4C H H 0 -8.219 -4.719 -2.345 +HDM HV4T HV4T H H 0 -7.159 -3.525 -2.020 +HDM HBM HBM H H 0 -10.687 -3.901 1.050 +HDM HM51 HM51 H H 0 -13.355 -5.880 2.588 +HDM HM52 HM52 H H 0 -12.271 -5.485 1.519 +HDM HM53 HM53 H H 0 -13.685 -4.777 1.501 +HDM HGM HGM H H 0 -13.328 -2.145 6.303 +HDM HP61 HP61 H H 0 -14.253 -4.244 5.717 +HDM HP62 HP62 H H 0 -14.512 -5.099 4.440 +HDM HP63 HP63 H H 0 -15.558 -2.512 4.936 +HDM HP64 HP64 H H 0 -16.389 -3.851 4.863 +HDM HSD1 HSD1 H H 0 -16.109 -0.446 3.908 +HDM HSD2 HSD2 H H 0 -15.433 0.110 2.594 +HDM HSD3 HSD3 H H 0 -14.563 -0.720 3.618 loop_ _chem_comp_tree.comp_id @@ -107,193 +108,279 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HDM O1D n/a CGD START -HDM CGD O1D CBD . -HDM O2D CGD CSD . -HDM CSD O2D HSD1 . -HDM HSD3 CSD . . -HDM HSD2 CSD . . -HDM HSD1 CSD . . -HDM CBD CGD CAD . -HDM HP63 CBD . . -HDM HP64 CBD . . -HDM CAD CBD C3D . -HDM HP61 CAD . . -HDM HP62 CAD . . -HDM C3D CAD C2D . -HDM C4D C3D ND . -HDM CHA C4D C1A . -HDM HGM CHA . . -HDM C1A CHA . . -HDM ND C4D FE . -HDM FE ND . . -HDM C2D C3D C1D . -HDM CMD C2D HM51 . -HDM HM53 CMD . . -HDM HM52 CMD . . -HDM HM51 CMD . . -HDM C1D C2D CHD . -HDM CHD C1D C4C . -HDM HBM CHD . . -HDM C4C CHD C3C . -HDM NC C4C . . -HDM C3C C4C C2C . -HDM CAC C3C CBC . -HDM HV4A CAC . . -HDM CBC CAC HV4C . -HDM HV4T CBC . . -HDM HV4C CBC . . -HDM C2C C3C C1C . -HDM CMC C2C HM31 . -HDM HM33 CMC . . -HDM HM32 CMC . . -HDM HM31 CMC . . -HDM C1C C2C CHC . -HDM CHC C1C C4B . -HDM HAM CHC . . -HDM C4B CHC C3B . -HDM NB C4B . . -HDM C3B C4B C2B . -HDM CAB C3B CBB . -HDM HV2A CAB . . -HDM CBB CAB HV2C . -HDM HV2T CBB . . -HDM HV2C CBB . . -HDM C2B C3B C1B . -HDM CMB C2B HM11 . -HDM HM13 CMB . . -HDM HM12 CMB . . -HDM HM11 CMB . . -HDM C1B C2B CHB . -HDM CHB C1B C4A . -HDM HDM CHB . . -HDM C4A CHB C3A . -HDM NA C4A . . -HDM C3A C4A C2A . -HDM CMA C3A HM81 . -HDM HM83 CMA . . -HDM HM82 CMA . . -HDM HM81 CMA . . -HDM C2A C3A CAA . -HDM CAA C2A CBA . -HDM HP71 CAA . . -HDM HP72 CAA . . -HDM CBA CAA CGA . -HDM HP73 CBA . . -HDM HP74 CBA . . -HDM CGA CBA O2A . -HDM O1A CGA . . -HDM O2A CGA CSA . -HDM CSA O2A HSA1 . -HDM HSA3 CSA . . -HDM HSA2 CSA . . -HDM HSA1 CSA . END -HDM FE NA . ADD -HDM FE NB . ADD -HDM FE NC . ADD -HDM NA C1A . ADD -HDM C1A C2A . ADD -HDM C1B NB . ADD -HDM C1C NC . ADD -HDM C1D ND . ADD +HDM O1D n/a CGD START +HDM CGD O1D CBD . +HDM O2D CGD CSD . +HDM CSD O2D HSD1 . +HDM HSD3 CSD . . +HDM HSD2 CSD . . +HDM HSD1 CSD . . +HDM CBD CGD CAD . +HDM HP63 CBD . . +HDM HP64 CBD . . +HDM CAD CBD C3D . +HDM HP61 CAD . . +HDM HP62 CAD . . +HDM C3D CAD C2D . +HDM C4D C3D ND . +HDM CHA C4D C1A . +HDM HGM CHA . . +HDM C1A CHA . . +HDM ND C4D FE . +HDM FE ND . . +HDM C2D C3D C1D . +HDM CMD C2D HM51 . +HDM HM53 CMD . . +HDM HM52 CMD . . +HDM HM51 CMD . . +HDM C1D C2D CHD . +HDM CHD C1D C4C . +HDM HBM CHD . . +HDM C4C CHD C3C . +HDM NC C4C . . +HDM C3C C4C C2C . +HDM CAC C3C CBC . +HDM HV4A CAC . . +HDM CBC CAC HV4C . +HDM HV4T CBC . . +HDM HV4C CBC . . +HDM C2C C3C C1C . +HDM CMC C2C HM31 . +HDM HM33 CMC . . +HDM HM32 CMC . . +HDM HM31 CMC . . +HDM C1C C2C CHC . +HDM CHC C1C C4B . +HDM HAM CHC . . +HDM C4B CHC C3B . +HDM NB C4B . . +HDM C3B C4B C2B . +HDM CAB C3B CBB . +HDM HV2A CAB . . +HDM CBB CAB HV2C . +HDM HV2T CBB . . +HDM HV2C CBB . . +HDM C2B C3B C1B . +HDM CMB C2B HM11 . +HDM HM13 CMB . . +HDM HM12 CMB . . +HDM HM11 CMB . . +HDM C1B C2B CHB . +HDM CHB C1B C4A . +HDM HDM CHB . . +HDM C4A CHB C3A . +HDM NA C4A . . +HDM C3A C4A C2A . +HDM CMA C3A HM81 . +HDM HM83 CMA . . +HDM HM82 CMA . . +HDM HM81 CMA . . +HDM C2A C3A CAA . +HDM CAA C2A CBA . +HDM HP71 CAA . . +HDM HP72 CAA . . +HDM CBA CAA CGA . +HDM HP73 CBA . . +HDM HP74 CBA . . +HDM CGA CBA O2A . +HDM O1A CGA . . +HDM O2A CGA CSA . +HDM CSA O2A HSA1 . +HDM HSA3 CSA . . +HDM HSA2 CSA . . +HDM HSA1 CSA . END +HDM FE NA . ADD +HDM FE NB . ADD +HDM FE NC . ADD +HDM NA C1A . ADD +HDM C1A C2A . ADD +HDM C1B NB . ADD +HDM C1C NC . ADD +HDM C1D ND . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HDM NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HDM C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDM CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HDM CBA C(CC[5a]HH)(COO)(H)2 +HDM CGA C(CCHH)(OC)(O) +HDM O1A O(CCO) +HDM O2A O(CH3)(CCO) +HDM CSA C(OC)(H)3 +HDM C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDM CMA C(C[5a]C[5a]2)(H)3 +HDM C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM CHB C(C[5a]C[5a]N[5a])2(H) +HDM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HDM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HDM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDM CMB C(C[5a]C[5a]2)(H)3 +HDM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HDM CAB C(C[5a]C[5a]2)(CHH)(H) +HDM CBB C(CC[5a]H)(H)2 +HDM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM CHC C(C[5a]C[5a]N[5a])2(H) +HDM C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HDM NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HDM C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDM CMC C(C[5a]C[5a]2)(H)3 +HDM C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HDM CAC C(C[5a]C[5a]2)(CHH)(H) +HDM CBC C(CC[5a]H)(H)2 +HDM C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM CHD C(C[5a]C[5a]N[5a])2(H) +HDM C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HDM C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HDM CMD C(C[5a]C[5a]2)(H)3 +HDM C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HDM C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HDM CHA C(C[5a]C[5a]N[5a])2(H) +HDM CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HDM CBD C(CC[5a]HH)(COO)(H)2 +HDM CGD C(CCHH)(OC)(O) +HDM O1D O(CCO) +HDM O2D O(CH3)(CCO) +HDM CSD C(OC)(H)3 +HDM HP71 H(CC[5a]CH) +HDM HP72 H(CC[5a]CH) +HDM HP73 H(CCCH) +HDM HP74 H(CCCH) +HDM HSA1 H(CHHO) +HDM HSA2 H(CHHO) +HDM HSA3 H(CHHO) +HDM HM81 H(CC[5a]HH) +HDM HM82 H(CC[5a]HH) +HDM HM83 H(CC[5a]HH) +HDM HDM H(CC[5a]2) +HDM HM11 H(CC[5a]HH) +HDM HM12 H(CC[5a]HH) +HDM HM13 H(CC[5a]HH) +HDM HV2A H(CC[5a]C) +HDM HV2C H(CCH) +HDM HV2T H(CCH) +HDM HAM H(CC[5a]2) +HDM HM31 H(CC[5a]HH) +HDM HM32 H(CC[5a]HH) +HDM HM33 H(CC[5a]HH) +HDM HV4A H(CC[5a]C) +HDM HV4C H(CCH) +HDM HV4T H(CCH) +HDM HBM H(CC[5a]2) +HDM HM51 H(CC[5a]HH) +HDM HM52 H(CC[5a]HH) +HDM HM53 H(CC[5a]HH) +HDM HGM H(CC[5a]2) +HDM HP61 H(CC[5a]CH) +HDM HP62 H(CC[5a]CH) +HDM HP63 H(CCCH) +HDM HP64 H(CCCH) +HDM HSD1 H(CHHO) +HDM HSD2 H(CHHO) +HDM HSD3 H(CHHO) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HDM FE NA single 2.090 0.020 2.090 0.020 -HDM FE NB single 2.090 0.020 2.090 0.020 -HDM FE NC single 2.090 0.020 2.090 0.020 -HDM FE ND single 2.090 0.020 2.090 0.020 -HDM NA C1A single 1.337 0.020 1.337 0.020 -HDM NA C4A single 1.337 0.020 1.337 0.020 -HDM C1A C2A double 1.490 0.020 1.490 0.020 -HDM C1A CHA single 1.483 0.020 1.483 0.020 -HDM CAA C2A single 1.510 0.020 1.510 0.020 -HDM C2A C3A single 1.490 0.020 1.490 0.020 -HDM CBA CAA single 1.524 0.020 1.524 0.020 -HDM HP71 CAA single 1.089 0.010 0.989 0.005 -HDM HP72 CAA single 1.089 0.010 0.989 0.005 -HDM CGA CBA single 1.510 0.020 1.510 0.020 -HDM HP73 CBA single 1.089 0.010 0.989 0.005 -HDM HP74 CBA single 1.089 0.010 0.989 0.005 -HDM O1A CGA deloc 1.220 0.020 1.220 0.020 -HDM O2A CGA deloc 1.454 0.020 1.454 0.020 -HDM CSA O2A single 1.426 0.020 1.426 0.020 -HDM HSA1 CSA single 1.089 0.010 0.989 0.005 -HDM HSA2 CSA single 1.089 0.010 0.989 0.005 -HDM HSA3 CSA single 1.089 0.010 0.989 0.005 -HDM CMA C3A single 1.506 0.020 1.506 0.020 -HDM C3A C4A double 1.490 0.020 1.490 0.020 -HDM HM81 CMA single 1.089 0.010 0.989 0.005 -HDM HM82 CMA single 1.089 0.010 0.989 0.005 -HDM HM83 CMA single 1.089 0.010 0.989 0.005 -HDM C4A CHB single 1.483 0.020 1.483 0.020 -HDM CHB C1B double 1.483 0.020 1.483 0.020 -HDM HDM CHB single 1.082 0.013 0.975 0.010 -HDM C1B NB single 1.337 0.020 1.337 0.020 -HDM C1B C2B single 1.490 0.020 1.490 0.020 -HDM NB C4B single 1.337 0.020 1.337 0.020 -HDM CMB C2B single 1.506 0.020 1.506 0.020 -HDM C2B C3B double 1.490 0.020 1.490 0.020 -HDM HM11 CMB single 1.089 0.010 0.989 0.005 -HDM HM12 CMB single 1.089 0.010 0.989 0.005 -HDM HM13 CMB single 1.089 0.010 0.989 0.005 -HDM CAB C3B single 1.483 0.020 1.483 0.020 -HDM C3B C4B single 1.490 0.020 1.490 0.020 -HDM CBB CAB double 1.320 0.020 1.320 0.020 -HDM HV2A CAB single 1.082 0.013 0.975 0.010 -HDM HV2C CBB single 1.082 0.013 0.975 0.010 -HDM HV2T CBB single 1.082 0.013 0.975 0.010 -HDM C4B CHC double 1.483 0.020 1.483 0.020 -HDM CHC C1C single 1.483 0.020 1.483 0.020 -HDM HAM CHC single 1.082 0.013 0.975 0.010 -HDM C1C NC single 1.337 0.020 1.337 0.020 -HDM C1C C2C double 1.490 0.020 1.490 0.020 -HDM NC C4C single 1.337 0.020 1.337 0.020 -HDM CMC C2C single 1.506 0.020 1.506 0.020 -HDM C2C C3C single 1.490 0.020 1.490 0.020 -HDM HM31 CMC single 1.089 0.010 0.989 0.005 -HDM HM32 CMC single 1.089 0.010 0.989 0.005 -HDM HM33 CMC single 1.089 0.010 0.989 0.005 -HDM CAC C3C single 1.483 0.020 1.483 0.020 -HDM C3C C4C double 1.490 0.020 1.490 0.020 -HDM CBC CAC double 1.320 0.020 1.320 0.020 -HDM HV4A CAC single 1.082 0.013 0.975 0.010 -HDM HV4C CBC single 1.082 0.013 0.975 0.010 -HDM HV4T CBC single 1.082 0.013 0.975 0.010 -HDM C4C CHD single 1.483 0.020 1.483 0.020 -HDM CHD C1D double 1.483 0.020 1.483 0.020 -HDM HBM CHD single 1.082 0.013 0.975 0.010 -HDM C1D ND single 1.337 0.020 1.337 0.020 -HDM C1D C2D single 1.490 0.020 1.490 0.020 -HDM ND C4D single 1.337 0.020 1.337 0.020 -HDM CMD C2D single 1.506 0.020 1.506 0.020 -HDM C2D C3D double 1.490 0.020 1.490 0.020 -HDM HM51 CMD single 1.089 0.010 0.989 0.005 -HDM HM52 CMD single 1.089 0.010 0.989 0.005 -HDM HM53 CMD single 1.089 0.010 0.989 0.005 -HDM C4D C3D single 1.490 0.020 1.490 0.020 -HDM C3D CAD single 1.510 0.020 1.510 0.020 -HDM CHA C4D double 1.483 0.020 1.483 0.020 -HDM HGM CHA single 1.082 0.013 0.975 0.010 -HDM CAD CBD single 1.524 0.020 1.524 0.020 -HDM HP61 CAD single 1.089 0.010 0.989 0.005 -HDM HP62 CAD single 1.089 0.010 0.989 0.005 -HDM CBD CGD single 1.510 0.020 1.510 0.020 -HDM HP63 CBD single 1.089 0.010 0.989 0.005 -HDM HP64 CBD single 1.089 0.010 0.989 0.005 -HDM CGD O1D deloc 1.220 0.020 1.220 0.020 -HDM O2D CGD deloc 1.454 0.020 1.454 0.020 -HDM CSD O2D single 1.426 0.020 1.426 0.020 -HDM HSD1 CSD single 1.089 0.010 0.989 0.005 -HDM HSD2 CSD single 1.089 0.010 0.989 0.005 -HDM HSD3 CSD single 1.089 0.010 0.989 0.005 +HDM FE NA SING n 2.030 0.04 2.030 0.04 +HDM FE NB SING n 2.030 0.04 2.030 0.04 +HDM FE NC SING n 2.030 0.04 2.030 0.04 +HDM FE ND SING n 2.030 0.04 2.030 0.04 +HDM NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HDM NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +HDM C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 +HDM C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HDM C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +HDM CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HDM CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +HDM CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +HDM CGA O2A SINGLE n 1.333 0.0200 1.333 0.0200 +HDM O2A CSA SINGLE n 1.447 0.0133 1.447 0.0133 +HDM C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HDM C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +HDM C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +HDM CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +HDM C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HDM NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HDM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HDM C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +HDM C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HDM C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HDM CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +HDM C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +HDM CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HDM C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HDM NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HDM C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HDM C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 +HDM C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HDM C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HDM CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HDM C4C CHD SINGLE n 1.407 0.0200 1.407 0.0200 +HDM CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 +HDM C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HDM ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HDM C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HDM C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +HDM C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 +HDM C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HDM C4D CHA DOUBLE n 1.393 0.0200 1.393 0.0200 +HDM CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HDM CBD CGD SINGLE n 1.502 0.0100 1.502 0.0100 +HDM CGD O1D DOUBLE n 1.205 0.0181 1.205 0.0181 +HDM CGD O2D SINGLE n 1.333 0.0200 1.333 0.0200 +HDM O2D CSD SINGLE n 1.447 0.0133 1.447 0.0133 +HDM CAA HP71 SINGLE n 1.092 0.0100 0.983 0.0149 +HDM CAA HP72 SINGLE n 1.092 0.0100 0.983 0.0149 +HDM CBA HP73 SINGLE n 1.092 0.0100 0.985 0.0125 +HDM CBA HP74 SINGLE n 1.092 0.0100 0.985 0.0125 +HDM CSA HSA1 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CSA HSA2 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CSA HSA3 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CMA HM81 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMA HM82 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMA HM83 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CHB HDM SINGLE n 1.085 0.0150 0.948 0.0107 +HDM CMB HM11 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMB HM12 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMB HM13 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CAB HV2A SINGLE n 1.085 0.0150 0.945 0.0100 +HDM CBB HV2C SINGLE n 1.085 0.0150 0.943 0.0100 +HDM CBB HV2T SINGLE n 1.085 0.0150 0.943 0.0100 +HDM CHC HAM SINGLE n 1.085 0.0150 0.948 0.0107 +HDM CMC HM31 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMC HM32 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMC HM33 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CAC HV4A SINGLE n 1.085 0.0150 0.945 0.0100 +HDM CBC HV4C SINGLE n 1.085 0.0150 0.943 0.0100 +HDM CBC HV4T SINGLE n 1.085 0.0150 0.943 0.0100 +HDM CHD HBM SINGLE n 1.085 0.0150 0.948 0.0107 +HDM CMD HM51 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMD HM52 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CMD HM53 SINGLE n 1.092 0.0100 0.971 0.0135 +HDM CHA HGM SINGLE n 1.085 0.0150 0.948 0.0107 +HDM CAD HP61 SINGLE n 1.092 0.0100 0.983 0.0149 +HDM CAD HP62 SINGLE n 1.092 0.0100 0.983 0.0149 +HDM CBD HP63 SINGLE n 1.092 0.0100 0.985 0.0125 +HDM CBD HP64 SINGLE n 1.092 0.0100 0.985 0.0125 +HDM CSD HSD1 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CSD HSD2 SINGLE n 1.092 0.0100 0.971 0.0163 +HDM CSD HSD3 SINGLE n 1.092 0.0100 0.971 0.0163 loop_ _chem_comp_angle.comp_id @@ -302,164 +389,158 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HDM O1D CGD O2D 119.000 3.000 -HDM O1D CGD CBD 120.500 3.000 -HDM O2D CGD CBD 120.000 3.000 -HDM CGD O2D CSD 120.000 3.000 -HDM O2D CSD HSD3 109.470 3.000 -HDM O2D CSD HSD2 109.470 3.000 -HDM O2D CSD HSD1 109.470 3.000 -HDM HSD3 CSD HSD2 109.470 3.000 -HDM HSD3 CSD HSD1 109.470 3.000 -HDM HSD2 CSD HSD1 109.470 3.000 -HDM CGD CBD HP63 109.470 3.000 -HDM CGD CBD HP64 109.470 3.000 -HDM CGD CBD CAD 109.470 3.000 -HDM HP63 CBD HP64 107.900 3.000 -HDM HP63 CBD CAD 109.470 3.000 -HDM HP64 CBD CAD 109.470 3.000 -HDM CBD CAD HP61 109.470 3.000 -HDM CBD CAD HP62 109.470 3.000 -HDM CBD CAD C3D 109.470 3.000 -HDM HP61 CAD HP62 107.900 3.000 -HDM HP61 CAD C3D 109.470 3.000 -HDM HP62 CAD C3D 109.470 3.000 -HDM CAD C3D C4D 126.000 3.000 -HDM CAD C3D C2D 126.000 3.000 -HDM C4D C3D C2D 108.000 3.000 -HDM C3D C4D CHA 117.000 3.000 -HDM C3D C4D ND 108.000 3.000 -HDM CHA C4D ND 108.000 3.000 -HDM C4D CHA HGM 120.000 3.000 -HDM C4D CHA C1A 120.000 3.000 -HDM HGM CHA C1A 120.000 3.000 -HDM CHA C1A NA 108.000 3.000 -HDM CHA C1A C2A 117.000 3.000 -HDM NA C1A C2A 108.000 3.000 -HDM C4D ND FE 126.000 3.000 -HDM C4D ND C1D 108.000 3.000 -HDM FE ND C1D 126.000 3.000 -HDM ND FE NA 90.000 3.000 -HDM ND FE NB 180.000 3.000 -HDM ND FE NC 90.000 3.000 -HDM NA FE NB 90.000 3.000 -HDM NA FE NC 144.000 3.000 -HDM NB FE NC 90.000 3.000 -HDM C3D C2D CMD 126.000 3.000 -HDM C3D C2D C1D 108.000 3.000 -HDM CMD C2D C1D 126.000 3.000 -HDM C2D CMD HM53 109.470 3.000 -HDM C2D CMD HM52 109.470 3.000 -HDM C2D CMD HM51 109.470 3.000 -HDM HM53 CMD HM52 109.470 3.000 -HDM HM53 CMD HM51 109.470 3.000 -HDM HM52 CMD HM51 109.470 3.000 -HDM C2D C1D CHD 117.000 3.000 -HDM C2D C1D ND 108.000 3.000 -HDM CHD C1D ND 108.000 3.000 -HDM C1D CHD HBM 120.000 3.000 -HDM C1D CHD C4C 120.000 3.000 -HDM HBM CHD C4C 120.000 3.000 -HDM CHD C4C NC 108.000 3.000 -HDM CHD C4C C3C 117.000 3.000 -HDM NC C4C C3C 108.000 3.000 -HDM C4C NC FE 126.000 3.000 -HDM C4C NC C1C 108.000 3.000 -HDM FE NC C1C 126.000 3.000 -HDM C4C C3C CAC 117.000 3.000 -HDM C4C C3C C2C 108.000 3.000 -HDM CAC C3C C2C 117.000 3.000 -HDM C3C CAC HV4A 120.000 3.000 -HDM C3C CAC CBC 120.000 3.000 -HDM HV4A CAC CBC 120.000 3.000 -HDM CAC CBC HV4T 120.000 3.000 -HDM CAC CBC HV4C 120.000 3.000 -HDM HV4T CBC HV4C 120.000 3.000 -HDM C3C C2C CMC 126.000 3.000 -HDM C3C C2C C1C 108.000 3.000 -HDM CMC C2C C1C 126.000 3.000 -HDM C2C CMC HM33 109.470 3.000 -HDM C2C CMC HM32 109.470 3.000 -HDM C2C CMC HM31 109.470 3.000 -HDM HM33 CMC HM32 109.470 3.000 -HDM HM33 CMC HM31 109.470 3.000 -HDM HM32 CMC HM31 109.470 3.000 -HDM C2C C1C CHC 117.000 3.000 -HDM C2C C1C NC 108.000 3.000 -HDM CHC C1C NC 108.000 3.000 -HDM C1C CHC HAM 120.000 3.000 -HDM C1C CHC C4B 120.000 3.000 -HDM HAM CHC C4B 120.000 3.000 -HDM CHC C4B NB 108.000 3.000 -HDM CHC C4B C3B 117.000 3.000 -HDM NB C4B C3B 108.000 3.000 -HDM C4B NB FE 126.000 3.000 -HDM C4B NB C1B 108.000 3.000 -HDM FE NB C1B 126.000 3.000 -HDM C4B C3B CAB 117.000 3.000 -HDM C4B C3B C2B 108.000 3.000 -HDM CAB C3B C2B 117.000 3.000 -HDM C3B CAB HV2A 120.000 3.000 -HDM C3B CAB CBB 120.000 3.000 -HDM HV2A CAB CBB 120.000 3.000 -HDM CAB CBB HV2T 120.000 3.000 -HDM CAB CBB HV2C 120.000 3.000 -HDM HV2T CBB HV2C 120.000 3.000 -HDM C3B C2B CMB 126.000 3.000 -HDM C3B C2B C1B 108.000 3.000 -HDM CMB C2B C1B 126.000 3.000 -HDM C2B CMB HM13 109.470 3.000 -HDM C2B CMB HM12 109.470 3.000 -HDM C2B CMB HM11 109.470 3.000 -HDM HM13 CMB HM12 109.470 3.000 -HDM HM13 CMB HM11 109.470 3.000 -HDM HM12 CMB HM11 109.470 3.000 -HDM C2B C1B CHB 117.000 3.000 -HDM C2B C1B NB 108.000 3.000 -HDM CHB C1B NB 108.000 3.000 -HDM C1B CHB HDM 120.000 3.000 -HDM C1B CHB C4A 120.000 3.000 -HDM HDM CHB C4A 120.000 3.000 -HDM CHB C4A NA 108.000 3.000 -HDM CHB C4A C3A 117.000 3.000 -HDM NA C4A C3A 108.000 3.000 -HDM C4A NA FE 126.000 3.000 -HDM C4A NA C1A 108.000 3.000 -HDM FE NA C1A 126.000 3.000 -HDM C4A C3A CMA 126.000 3.000 -HDM C4A C3A C2A 108.000 3.000 -HDM CMA C3A C2A 126.000 3.000 -HDM C3A CMA HM83 109.470 3.000 -HDM C3A CMA HM82 109.470 3.000 -HDM C3A CMA HM81 109.470 3.000 -HDM HM83 CMA HM82 109.470 3.000 -HDM HM83 CMA HM81 109.470 3.000 -HDM HM82 CMA HM81 109.470 3.000 -HDM C3A C2A CAA 126.000 3.000 -HDM C3A C2A C1A 108.000 3.000 -HDM CAA C2A C1A 126.000 3.000 -HDM C2A CAA HP71 109.470 3.000 -HDM C2A CAA HP72 109.470 3.000 -HDM C2A CAA CBA 109.470 3.000 -HDM HP71 CAA HP72 107.900 3.000 -HDM HP71 CAA CBA 109.470 3.000 -HDM HP72 CAA CBA 109.470 3.000 -HDM CAA CBA HP73 109.470 3.000 -HDM CAA CBA HP74 109.470 3.000 -HDM CAA CBA CGA 109.470 3.000 -HDM HP73 CBA HP74 107.900 3.000 -HDM HP73 CBA CGA 109.470 3.000 -HDM HP74 CBA CGA 109.470 3.000 -HDM CBA CGA O1A 120.500 3.000 -HDM CBA CGA O2A 120.000 3.000 -HDM O1A CGA O2A 119.000 3.000 -HDM CGA O2A CSA 120.000 3.000 -HDM O2A CSA HSA3 109.470 3.000 -HDM O2A CSA HSA2 109.470 3.000 -HDM O2A CSA HSA1 109.470 3.000 -HDM HSA3 CSA HSA2 109.470 3.000 -HDM HSA3 CSA HSA1 109.470 3.000 -HDM HSA2 CSA HSA1 109.470 3.000 +HDM FE NA C1A 127.3755 5.0 +HDM FE NA C4A 127.3755 5.0 +HDM FE NB C1B 127.1020 5.0 +HDM FE NB C4B 127.1020 5.0 +HDM FE NC C1C 127.1020 5.0 +HDM FE NC C4C 127.1020 5.0 +HDM FE ND C1D 127.3755 5.0 +HDM FE ND C4D 127.3755 5.0 +HDM C1A NA C4A 105.249 3.00 +HDM NA C1A C2A 108.743 1.50 +HDM NA C1A CHA 122.751 3.00 +HDM C2A C1A CHA 128.506 3.00 +HDM C1A C2A CAA 125.377 3.00 +HDM C1A C2A C3A 108.632 3.00 +HDM CAA C2A C3A 125.990 1.50 +HDM C2A CAA CBA 113.932 3.00 +HDM C2A CAA HP71 109.001 1.50 +HDM C2A CAA HP72 109.001 1.50 +HDM CBA CAA HP71 108.631 1.50 +HDM CBA CAA HP72 108.631 1.50 +HDM HP71 CAA HP72 107.419 2.31 +HDM CAA CBA CGA 113.785 2.65 +HDM CAA CBA HP73 108.790 1.50 +HDM CAA CBA HP74 108.790 1.50 +HDM CGA CBA HP73 109.053 1.50 +HDM CGA CBA HP74 109.053 1.50 +HDM HP73 CBA HP74 107.505 1.50 +HDM CBA CGA O1A 125.419 1.50 +HDM CBA CGA O2A 111.475 1.50 +HDM O1A CGA O2A 123.102 1.50 +HDM CGA O2A CSA 115.992 2.02 +HDM O2A CSA HSA1 109.391 1.50 +HDM O2A CSA HSA2 109.391 1.50 +HDM O2A CSA HSA3 109.391 1.50 +HDM HSA1 CSA HSA2 109.526 2.98 +HDM HSA1 CSA HSA3 109.526 2.98 +HDM HSA2 CSA HSA3 109.526 2.98 +HDM C2A C3A CMA 124.744 3.00 +HDM C2A C3A C4A 108.632 3.00 +HDM CMA C3A C4A 126.624 1.50 +HDM C3A CMA HM81 109.572 1.50 +HDM C3A CMA HM82 109.572 1.50 +HDM C3A CMA HM83 109.572 1.50 +HDM HM81 CMA HM82 109.322 1.87 +HDM HM81 CMA HM83 109.322 1.87 +HDM HM82 CMA HM83 109.322 1.87 +HDM NA C4A C3A 108.743 1.50 +HDM NA C4A CHB 122.751 3.00 +HDM C3A C4A CHB 128.506 3.00 +HDM C4A CHB C1B 124.237 3.00 +HDM C4A CHB HDM 117.882 3.00 +HDM C1B CHB HDM 117.882 3.00 +HDM CHB C1B NB 122.477 3.00 +HDM CHB C1B C2B 128.232 3.00 +HDM NB C1B C2B 109.291 1.50 +HDM C1B NB C4B 105.796 3.00 +HDM C1B C2B CMB 126.778 1.50 +HDM C1B C2B C3B 108.186 3.00 +HDM CMB C2B C3B 125.036 3.00 +HDM C2B CMB HM11 109.572 1.50 +HDM C2B CMB HM12 109.572 1.50 +HDM C2B CMB HM13 109.572 1.50 +HDM HM11 CMB HM12 109.322 1.87 +HDM HM11 CMB HM13 109.322 1.87 +HDM HM12 CMB HM13 109.322 1.87 +HDM C2B C3B CAB 125.770 3.00 +HDM C2B C3B C4B 107.432 3.00 +HDM CAB C3B C4B 126.798 3.00 +HDM C3B CAB CBB 127.109 3.00 +HDM C3B CAB HV2A 116.019 1.61 +HDM CBB CAB HV2A 116.872 2.59 +HDM CAB CBB HV2C 119.970 1.50 +HDM CAB CBB HV2T 119.970 1.50 +HDM HV2C CBB HV2T 120.061 1.50 +HDM NB C4B C3B 109.294 2.29 +HDM NB C4B CHC 121.757 3.00 +HDM C3B C4B CHC 128.949 3.00 +HDM C4B CHC C1C 124.237 3.00 +HDM C4B CHC HAM 117.882 3.00 +HDM C1C CHC HAM 117.882 3.00 +HDM CHC C1C NC 122.477 3.00 +HDM CHC C1C C2C 128.232 3.00 +HDM NC C1C C2C 109.291 1.50 +HDM C1C NC C4C 105.796 3.00 +HDM C1C C2C CMC 126.778 1.50 +HDM C1C C2C C3C 108.186 3.00 +HDM CMC C2C C3C 125.036 3.00 +HDM C2C CMC HM31 109.572 1.50 +HDM C2C CMC HM32 109.572 1.50 +HDM C2C CMC HM33 109.572 1.50 +HDM HM31 CMC HM32 109.322 1.87 +HDM HM31 CMC HM33 109.322 1.87 +HDM HM32 CMC HM33 109.322 1.87 +HDM C2C C3C CAC 125.770 3.00 +HDM C2C C3C C4C 107.432 3.00 +HDM CAC C3C C4C 126.798 3.00 +HDM C3C CAC CBC 127.109 3.00 +HDM C3C CAC HV4A 116.019 1.61 +HDM CBC CAC HV4A 116.872 2.59 +HDM CAC CBC HV4C 119.970 1.50 +HDM CAC CBC HV4T 119.970 1.50 +HDM HV4C CBC HV4T 120.061 1.50 +HDM NC C4C C3C 109.294 2.29 +HDM NC C4C CHD 121.757 3.00 +HDM C3C C4C CHD 128.949 3.00 +HDM C4C CHD C1D 124.237 3.00 +HDM C4C CHD HBM 117.882 3.00 +HDM C1D CHD HBM 117.882 3.00 +HDM CHD C1D ND 122.751 3.00 +HDM CHD C1D C2D 128.506 3.00 +HDM ND C1D C2D 108.743 1.50 +HDM C1D ND C4D 105.249 3.00 +HDM C1D C2D CMD 126.624 1.50 +HDM C1D C2D C3D 108.632 3.00 +HDM CMD C2D C3D 124.744 3.00 +HDM C2D CMD HM51 109.572 1.50 +HDM C2D CMD HM52 109.572 1.50 +HDM C2D CMD HM53 109.572 1.50 +HDM HM51 CMD HM52 109.322 1.87 +HDM HM51 CMD HM53 109.322 1.87 +HDM HM52 CMD HM53 109.322 1.87 +HDM C2D C3D C4D 108.632 3.00 +HDM C2D C3D CAD 125.990 1.50 +HDM C4D C3D CAD 125.377 3.00 +HDM ND C4D C3D 108.743 1.50 +HDM ND C4D CHA 122.751 3.00 +HDM C3D C4D CHA 128.506 3.00 +HDM C1A CHA C4D 124.237 3.00 +HDM C1A CHA HGM 117.882 3.00 +HDM C4D CHA HGM 117.882 3.00 +HDM C3D CAD CBD 113.932 3.00 +HDM C3D CAD HP61 109.001 1.50 +HDM C3D CAD HP62 109.001 1.50 +HDM CBD CAD HP61 108.631 1.50 +HDM CBD CAD HP62 108.631 1.50 +HDM HP61 CAD HP62 107.419 2.31 +HDM CAD CBD CGD 113.785 2.65 +HDM CAD CBD HP63 108.790 1.50 +HDM CAD CBD HP64 108.790 1.50 +HDM CGD CBD HP63 109.053 1.50 +HDM CGD CBD HP64 109.053 1.50 +HDM HP63 CBD HP64 107.505 1.50 +HDM CBD CGD O1D 125.419 1.50 +HDM CBD CGD O2D 111.475 1.50 +HDM O1D CGD O2D 123.102 1.50 +HDM CGD O2D CSD 115.992 2.02 +HDM O2D CSD HSD1 109.391 1.50 +HDM O2D CSD HSD2 109.391 1.50 +HDM O2D CSD HSD3 109.391 1.50 +HDM HSD1 CSD HSD2 109.526 2.98 +HDM HSD1 CSD HSD3 109.526 2.98 +HDM HSD2 CSD HSD3 109.526 2.98 loop_ _chem_comp_tor.comp_id @@ -471,160 +552,167 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HDM var_1 O1D CGD O2D CSD -0.026 20.000 1 -HDM var_2 CGD O2D CSD HSD1 179.978 20.000 1 -HDM var_3 O1D CGD CBD CAD -0.030 20.000 3 -HDM var_4 CGD CBD CAD C3D -179.999 20.000 3 -HDM var_5 CBD CAD C3D C2D 90.039 20.000 2 -HDM CONST_1 CAD C3D C4D ND 180.000 0.000 0 -HDM var_6 C3D C4D CHA C1A 180.000 20.000 1 -HDM var_7 C4D CHA C1A NA 0.000 20.000 1 -HDM CONST_2 CHA C1A C2A C3A -150.000 0.000 0 -HDM CONST_3 C3D C4D ND FE 150.000 0.000 0 -HDM var_8 C4D ND FE NA 0.000 20.000 1 -HDM var_9 C1A NA FE ND 0.000 20.000 1 -HDM var_10 C1B NB FE NA 0.000 20.000 1 -HDM var_11 C4C NC FE ND 0.000 20.000 1 -HDM CONST_4 CAD C3D C2D C1D 180.000 0.000 0 -HDM var_12 C3D C2D CMD HM51 -0.042 20.000 1 -HDM CONST_5 C3D C2D C1D CHD 150.000 0.000 0 -HDM CONST_6 C2D C1D ND C4D 30.000 0.000 0 -HDM var_13 C2D C1D CHD C4C 180.000 20.000 1 -HDM var_14 C1D CHD C4C C3C 180.000 20.000 1 -HDM CONST_7 CHD C4C NC FE 30.000 0.000 0 -HDM CONST_8 CHD C4C C3C C2C 180.000 0.000 0 -HDM var_15 C4C C3C CAC CBC 120.041 20.000 1 -HDM CONST_9 C3C CAC CBC HV4C -179.973 0.000 0 -HDM CONST_10 C4C C3C C2C C1C 0.000 0.000 0 -HDM var_16 C3C C2C CMC HM31 89.966 20.000 1 -HDM CONST_11 C3C C2C C1C CHC 180.000 0.000 0 -HDM CONST_12 C2C C1C NC C4C -30.000 0.000 0 -HDM var_17 C2C C1C CHC C4B 180.000 20.000 1 -HDM var_18 C1C CHC C4B C3B -150.000 20.000 1 -HDM CONST_13 CHC C4B NB FE -30.000 0.000 0 -HDM CONST_14 CHC C4B C3B C2B 180.000 0.000 0 -HDM var_19 C4B C3B CAB CBB 6.067 20.000 1 -HDM CONST_15 C3B CAB CBB HV2C -173.604 0.000 0 -HDM CONST_16 C4B C3B C2B C1B 0.000 0.000 0 -HDM var_20 C3B C2B CMB HM11 0.056 20.000 1 -HDM CONST_17 C3B C2B C1B CHB 150.000 0.000 0 -HDM CONST_18 C2B C1B NB C4B 30.000 0.000 0 -HDM var_21 C2B C1B CHB C4A 180.000 20.000 1 -HDM var_22 C1B CHB C4A C3A 150.000 20.000 1 -HDM CONST_19 CHB C4A NA FE 30.000 0.000 0 -HDM CONST_20 C4A NA C1A CHA 150.000 0.000 0 -HDM CONST_21 CHB C4A C3A C2A 180.000 0.000 0 -HDM var_23 C4A C3A CMA HM81 -89.540 20.000 1 -HDM CONST_22 C4A C3A C2A CAA 180.000 0.000 0 -HDM var_24 C3A C2A CAA CBA 90.053 20.000 2 -HDM var_25 C2A CAA CBA CGA 179.986 20.000 3 -HDM var_26 CAA CBA CGA O2A -179.972 20.000 3 -HDM var_27 CBA CGA O2A CSA -179.981 20.000 1 -HDM var_28 CGA O2A CSA HSA1 179.951 20.000 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -_chem_comp_chir.atom_id_4 -_chem_comp_chir.atom_id_5 -_chem_comp_chir.atom_id_6 -_chem_comp_chir.atom_id_7 -_chem_comp_chir.atom_id_8 -HDM chir_01 FE ND NB NA cross5 . . NC . . +HDM const_0 CHA C1A NA C4A 180.000 0.0 1 +HDM const_1 CHB C4A NA C1A 180.000 0.0 1 +HDM sp2_sp2_1 NA C4A CHB C1B 0.000 5.0 2 +HDM sp2_sp2_2 NB C1B CHB C4A 0.000 5.0 2 +HDM const_2 CHB C1B NB C4B 180.000 0.0 1 +HDM const_3 CHB C1B C2B CMB 0.000 0.0 1 +HDM const_4 CHC C4B NB C1B 180.000 0.0 1 +HDM sp2_sp3_1 C1B C2B CMB HM11 150.000 20.0 6 +HDM const_5 CMB C2B C3B CAB 0.000 0.0 1 +HDM sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HDM const_6 CAB C3B C4B CHC 0.000 0.0 1 +HDM sp2_sp2_4 C3B CAB CBB HV2C 180.000 5.0 2 +HDM const_7 CHA C1A C2A CAA 0.000 0.0 1 +HDM sp2_sp2_5 NA C1A CHA C4D 0.000 5.0 2 +HDM sp2_sp2_6 NB C4B CHC C1C 0.000 5.0 2 +HDM sp2_sp2_7 NC C1C CHC C4B 0.000 5.0 2 +HDM const_8 CHC C1C NC C4C 180.000 0.0 1 +HDM const_9 CHC C1C C2C CMC 0.000 0.0 1 +HDM const_10 CHD C4C NC C1C 180.000 0.0 1 +HDM sp2_sp3_2 C1C C2C CMC HM31 150.000 20.0 6 +HDM const_11 CMC C2C C3C CAC 0.000 0.0 1 +HDM sp2_sp2_8 C2C C3C CAC CBC 180.000 5.0 2 +HDM const_12 CAC C3C C4C CHD 0.000 0.0 1 +HDM sp2_sp2_9 C3C CAC CBC HV4C 180.000 5.0 2 +HDM sp2_sp2_10 NC C4C CHD C1D 0.000 5.0 2 +HDM sp2_sp3_3 C1A C2A CAA CBA -90.000 20.0 6 +HDM const_13 CAA C2A C3A CMA 0.000 0.0 1 +HDM sp2_sp2_11 ND C1D CHD C4C 0.000 5.0 2 +HDM const_14 CHD C1D ND C4D 180.000 0.0 1 +HDM const_15 CHD C1D C2D CMD 0.000 0.0 1 +HDM const_16 CHA C4D ND C1D 180.000 0.0 1 +HDM sp2_sp3_4 C1D C2D CMD HM51 150.000 20.0 6 +HDM const_17 CMD C2D C3D CAD 0.000 0.0 1 +HDM const_18 CAD C3D C4D CHA 0.000 0.0 1 +HDM sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HDM sp2_sp2_12 ND C4D CHA C1A 0.000 5.0 2 +HDM sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HDM sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HDM sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +HDM sp2_sp2_13 CBD CGD O2D CSD 180.000 5.0 2 +HDM sp2_sp3_7 HSD1 CSD O2D CGD -60.000 20.0 3 +HDM sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +HDM sp2_sp2_14 CBA CGA O2A CSA 180.000 5.0 2 +HDM sp2_sp3_9 HSA1 CSA O2A CGA -60.000 20.0 3 +HDM sp2_sp3_10 C2A C3A CMA HM81 150.000 20.0 6 +HDM const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HDM plan-1 NA 0.020 -HDM plan-1 FE 0.020 -HDM plan-1 C1A 0.020 -HDM plan-1 C4A 0.020 -HDM plan-1 C2A 0.020 -HDM plan-1 C3A 0.020 -HDM plan-1 CHA 0.020 -HDM plan-1 CAA 0.020 -HDM plan-1 CMA 0.020 -HDM plan-1 CHB 0.020 -HDM plan-1 HGM 0.020 -HDM plan-1 HDM 0.020 -HDM plan-2 CGA 0.020 -HDM plan-2 CBA 0.020 -HDM plan-2 O1A 0.020 -HDM plan-2 O2A 0.020 -HDM plan-3 CHB 0.020 -HDM plan-3 C4A 0.020 -HDM plan-3 C1B 0.020 -HDM plan-3 HDM 0.020 -HDM plan-4 C1B 0.020 -HDM plan-4 CHB 0.020 -HDM plan-4 NB 0.020 -HDM plan-4 C2B 0.020 -HDM plan-4 C3B 0.020 -HDM plan-4 C4B 0.020 -HDM plan-4 FE 0.020 -HDM plan-4 CMB 0.020 -HDM plan-4 CAB 0.020 -HDM plan-4 CHC 0.020 -HDM plan-4 HDM 0.020 -HDM plan-4 HV2A 0.020 -HDM plan-4 HAM 0.020 -HDM plan-5 CAB 0.020 -HDM plan-5 C3B 0.020 -HDM plan-5 CBB 0.020 -HDM plan-5 HV2A 0.020 -HDM plan-5 HV2C 0.020 -HDM plan-5 HV2T 0.020 -HDM plan-6 CHC 0.020 -HDM plan-6 C4B 0.020 -HDM plan-6 C1C 0.020 -HDM plan-6 HAM 0.020 -HDM plan-7 C1C 0.020 -HDM plan-7 CHC 0.020 -HDM plan-7 NC 0.020 -HDM plan-7 C2C 0.020 -HDM plan-7 C3C 0.020 -HDM plan-7 C4C 0.020 -HDM plan-7 FE 0.020 -HDM plan-7 CMC 0.020 -HDM plan-7 CAC 0.020 -HDM plan-7 CHD 0.020 -HDM plan-7 HAM 0.020 -HDM plan-7 HV4A 0.020 -HDM plan-7 HBM 0.020 -HDM plan-8 CAC 0.020 -HDM plan-8 C3C 0.020 -HDM plan-8 CBC 0.020 -HDM plan-8 HV4A 0.020 -HDM plan-8 HV4C 0.020 -HDM plan-8 HV4T 0.020 -HDM plan-9 CHD 0.020 -HDM plan-9 C4C 0.020 -HDM plan-9 C1D 0.020 -HDM plan-9 HBM 0.020 -HDM plan-10 C1D 0.020 -HDM plan-10 CHD 0.020 -HDM plan-10 ND 0.020 -HDM plan-10 C2D 0.020 -HDM plan-10 C3D 0.020 -HDM plan-10 C4D 0.020 -HDM plan-10 FE 0.020 -HDM plan-10 CMD 0.020 -HDM plan-10 CAD 0.020 -HDM plan-10 CHA 0.020 -HDM plan-10 HBM 0.020 -HDM plan-10 HGM 0.020 -HDM plan-11 CHA 0.020 -HDM plan-11 C1A 0.020 -HDM plan-11 C4D 0.020 -HDM plan-11 HGM 0.020 -HDM plan-12 CGD 0.020 -HDM plan-12 CBD 0.020 -HDM plan-12 O1D 0.020 -HDM plan-12 O2D 0.020 +HDM plan-1 C1A 0.020 +HDM plan-1 C2A 0.020 +HDM plan-1 C3A 0.020 +HDM plan-1 C4A 0.020 +HDM plan-1 CAA 0.020 +HDM plan-1 CHA 0.020 +HDM plan-1 CHB 0.020 +HDM plan-1 CMA 0.020 +HDM plan-1 NA 0.020 +HDM plan-2 C1B 0.020 +HDM plan-2 C2B 0.020 +HDM plan-2 C3B 0.020 +HDM plan-2 C4B 0.020 +HDM plan-2 CAB 0.020 +HDM plan-2 CHB 0.020 +HDM plan-2 CHC 0.020 +HDM plan-2 CMB 0.020 +HDM plan-2 NB 0.020 +HDM plan-3 C1C 0.020 +HDM plan-3 C2C 0.020 +HDM plan-3 C3C 0.020 +HDM plan-3 C4C 0.020 +HDM plan-3 CAC 0.020 +HDM plan-3 CHC 0.020 +HDM plan-3 CHD 0.020 +HDM plan-3 CMC 0.020 +HDM plan-3 NC 0.020 +HDM plan-4 C1D 0.020 +HDM plan-4 C2D 0.020 +HDM plan-4 C3D 0.020 +HDM plan-4 C4D 0.020 +HDM plan-4 CAD 0.020 +HDM plan-4 CHA 0.020 +HDM plan-4 CHD 0.020 +HDM plan-4 CMD 0.020 +HDM plan-4 ND 0.020 +HDM plan-5 CBA 0.020 +HDM plan-5 CGA 0.020 +HDM plan-5 O1A 0.020 +HDM plan-5 O2A 0.020 +HDM plan-6 C1B 0.020 +HDM plan-6 C4A 0.020 +HDM plan-6 CHB 0.020 +HDM plan-6 HDM 0.020 +HDM plan-7 C3B 0.020 +HDM plan-7 CAB 0.020 +HDM plan-7 CBB 0.020 +HDM plan-7 HV2A 0.020 +HDM plan-8 CAB 0.020 +HDM plan-8 CBB 0.020 +HDM plan-8 HV2C 0.020 +HDM plan-8 HV2T 0.020 +HDM plan-9 C1C 0.020 +HDM plan-9 C4B 0.020 +HDM plan-9 CHC 0.020 +HDM plan-9 HAM 0.020 +HDM plan-10 C3C 0.020 +HDM plan-10 CAC 0.020 +HDM plan-10 CBC 0.020 +HDM plan-10 HV4A 0.020 +HDM plan-11 CAC 0.020 +HDM plan-11 CBC 0.020 +HDM plan-11 HV4C 0.020 +HDM plan-11 HV4T 0.020 +HDM plan-12 C1D 0.020 +HDM plan-12 C4C 0.020 +HDM plan-12 CHD 0.020 +HDM plan-12 HBM 0.020 +HDM plan-13 C1A 0.020 +HDM plan-13 C4D 0.020 +HDM plan-13 CHA 0.020 +HDM plan-13 HGM 0.020 +HDM plan-14 CBD 0.020 +HDM plan-14 CGD 0.020 +HDM plan-14 O1D 0.020 +HDM plan-14 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HDM ring-1 NA YES +HDM ring-1 C1A YES +HDM ring-1 C2A YES +HDM ring-1 C3A YES +HDM ring-1 C4A YES +HDM ring-2 C1B YES +HDM ring-2 NB YES +HDM ring-2 C2B YES +HDM ring-2 C3B YES +HDM ring-2 C4B YES +HDM ring-3 C1C YES +HDM ring-3 NC YES +HDM ring-3 C2C YES +HDM ring-3 C3C YES +HDM ring-3 C4C YES +HDM ring-4 C1D YES +HDM ring-4 ND YES +HDM ring-4 C2D YES +HDM ring-4 C3D YES +HDM ring-4 C4D YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HDM acedrg 300 "dictionary generator" +HDM acedrg_database 12 "data source" +HDM rdkit 2019.09.1 "Chemoinformatics tool" +HDM servalcat 0.4.88 'optimization tool' diff --git a/h/HES.cif b/h/HES.cif index e5e4e3d341..eca6afbdd2 100644 --- a/h/HES.cif +++ b/h/HES.cif @@ -7,93 +7,94 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HES HES 'ZINC SUBSTITUTED HEME C ' NON-POLYMER 75 43 . +HES HES "ZINC SUBSTITUTED HEME C" NON-POLYMER 74 42 . data_comp_HES loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HES O2D O OC -0.500 0.000 0.000 0.000 -HES CGD C C 0.000 -0.358 -0.328 1.153 -HES O1D O OC -0.500 0.442 -0.875 1.944 -HES CBD C CH2 0.000 -1.815 -0.141 1.593 -HES HBD1 H H 0.000 -2.184 0.802 1.185 -HES HBD2 H H 0.000 -1.847 -0.101 2.684 -HES CAD C CH2 0.000 -2.695 -1.295 1.096 -HES HAD1 H H 0.000 -2.043 -2.164 0.990 -HES HAD2 H H 0.000 -3.071 -1.002 0.113 -HES C3D C CR5 0.000 -3.861 -1.644 2.002 -HES C2D C CR5 0.000 -3.772 -2.382 3.153 -HES CMD C CH3 0.000 -2.481 -2.810 3.792 -HES HMD3 H H 0.000 -1.670 -2.515 3.179 -HES HMD2 H H 0.000 -2.390 -2.354 4.743 -HES HMD1 H H 0.000 -2.475 -3.863 3.903 -HES C1D C CR5 0.000 -5.116 -2.692 3.576 -HES CHD C C1 0.000 -5.413 -3.538 4.612 -HES HHD H H 0.000 -4.612 -3.913 5.227 -HES C4D C CR5 0.000 -5.262 -1.364 1.797 -HES CHA C C1 0.000 -5.731 -0.570 0.783 -HES HHA H H 0.000 -5.026 -0.175 0.071 -HES ND N NR5 0.000 -5.970 -2.034 2.759 -HES ZN ZN ZN 0.000 -8.001 -2.063 2.892 -HES NB N NR5 0.000 -10.000 -2.035 2.986 -HES C4B C CR5 0.000 -10.752 -3.044 3.495 -HES C3B C CR5 0.000 -12.135 -2.612 3.496 -HES CAB C C1 0.000 -13.344 -3.418 3.937 -HES HAB H H 0.000 -13.410 -3.927 4.883 -HES CBB C CH3 0.000 -14.459 -3.426 2.887 -HES HBB3 H H 0.000 -15.199 -4.136 3.157 -HES HBB2 H H 0.000 -14.902 -2.464 2.829 -HES HBB1 H H 0.000 -14.057 -3.683 1.940 -HES C2B C CR5 0.000 -12.144 -1.318 3.022 -HES CMB C CH3 0.000 -13.320 -0.367 2.981 -HES HMB3 H H 0.000 -14.117 -0.762 3.556 -HES HMB2 H H 0.000 -13.031 0.572 3.379 -HES HMB1 H H 0.000 -13.639 -0.240 1.978 -HES C1B C CR5 0.000 -10.793 -0.999 2.635 -HES CHB C C1 0.000 -10.443 0.180 2.022 -HES HHB H H 0.000 -10.879 1.142 2.235 -HES NC N NR5 0.000 -7.840 -3.474 4.309 -HES C4C C CR5 0.000 -6.702 -3.923 4.889 -HES C3C C CR5 0.000 -7.065 -4.905 5.893 -HES CAC C C1 0.000 -6.135 -5.572 6.892 -HES HAC H H 0.000 -5.602 -5.021 7.649 -HES CBC C CH3 0.000 -6.017 -7.095 6.737 -HES HBC3 H H 0.000 -5.273 -7.326 6.017 -HES HBC2 H H 0.000 -5.750 -7.531 7.666 -HES HBC1 H H 0.000 -6.946 -7.496 6.418 -HES C2C C CR5 0.000 -8.437 -5.010 5.863 -HES CMC C CH3 0.000 -9.316 -5.771 6.831 -HES HMC3 H H 0.000 -9.097 -5.467 7.822 -HES HMC2 H H 0.000 -10.334 -5.570 6.618 -HES HMC1 H H 0.000 -9.134 -6.810 6.733 -HES C1C C CR5 0.000 -8.910 -4.081 4.867 -HES CHC C C1 0.000 -10.246 -3.835 4.650 -HES HHC H H 0.000 -10.960 -4.233 5.351 -HES NA N NR5 0.000 -8.120 -0.679 1.368 -HES C4A C CR5 0.000 -9.246 -0.098 0.903 -HES C3A C CR5 0.000 -8.894 0.762 -0.205 -HES CMA C CH3 0.000 -9.830 1.600 -1.045 -HES HMA3 H H 0.000 -10.769 1.676 -0.560 -HES HMA2 H H 0.000 -9.420 2.568 -1.173 -HES HMA1 H H 0.000 -9.959 1.144 -1.993 -HES C2A C CR5 0.000 -7.547 0.612 -0.410 -HES C1A C CR5 0.000 -7.055 -0.255 0.633 -HES CAA C CH2 0.000 -6.769 1.081 -1.616 -HES HAA1 H H 0.000 -7.504 1.298 -2.393 -HES HAA2 H H 0.000 -6.147 0.240 -1.929 -HES CBA C CH2 0.000 -5.888 2.312 -1.387 -HES HBA1 H H 0.000 -5.197 2.107 -0.566 -HES HBA2 H H 0.000 -6.523 3.160 -1.122 -HES CGA C C 0.000 -5.094 2.644 -2.654 -HES O1A O OC -0.500 -4.567 1.694 -3.276 -HES O2A O OC -0.500 -5.063 3.832 -3.045 +HES ZN ZN ZN ZN 4.00 0.868 -3.483 2.012 +HES CHA CHA C C1 0 1.701 -4.147 -1.213 +HES CHB CHB C C1 0 -0.433 -0.499 1.045 +HES CHC CHC C C1 0 -0.135 -2.897 5.197 +HES CHD CHD C C1 0 1.998 -6.562 2.922 +HES NA NA N NRD5 -1 0.653 -2.499 0.222 +HES C1A C1A C CR5 0 1.082 -2.920 -1.001 +HES C2A C2A C CR5 0 0.799 -1.961 -1.955 +HES C3A C3A C CR5 0 0.194 -0.922 -1.313 +HES C4A C4A C CR5 0 0.114 -1.262 0.018 +HES CMA CMA C CH3 0 -0.283 0.358 -1.952 +HES CAA CAA C CH2 0 1.123 -2.045 -3.426 +HES CBA CBA C CH2 0 2.523 -1.544 -3.771 +HES CGA CGA C C 0 2.830 -1.492 -5.265 +HES O1A O1A O O 0 3.325 -2.509 -5.797 +HES O2A O2A O OC -1 2.572 -0.436 -5.879 +HES NB NB N NRD5 -1 -0.129 -1.950 2.954 +HES C1B C1B C CR5 0 -0.583 -0.796 2.398 +HES C2B C2B C CR5 0 -1.203 0.007 3.357 +HES C3B C3B C CR5 0 -1.148 -0.681 4.597 +HES C4B C4B C CR5 0 -0.464 -1.863 4.302 +HES CMB CMB C CH3 0 -1.842 1.348 3.115 +HES CAB CAB C C1 0 -1.621 -0.326 5.980 +HES CBB CBB C CH3 0 -2.143 0.939 6.600 +HES NC NC N NRD5 -1 0.910 -4.549 3.767 +HES C1C C1C C CR5 0 0.462 -4.140 4.983 +HES C2C C2C C CR5 0 0.677 -5.127 5.947 +HES C3C C3C C CR5 0 1.292 -6.233 5.306 +HES C4C C4C C CR5 0 1.429 -5.824 3.978 +HES CMC CMC C CH3 0 0.301 -5.049 7.402 +HES CAC CAC C C1 0 1.778 -7.564 5.813 +HES CBC CBC C CH3 0 1.966 -8.143 7.187 +HES ND ND N NRD5 -1 1.688 -5.085 1.025 +HES C1D C1D C CR5 0 2.121 -6.259 1.568 +HES C2D C2D C CR5 0 2.672 -7.058 0.592 +HES C3D C3D C CR5 0 2.587 -6.372 -0.584 +HES C4D C4D C CR5 0 1.984 -5.161 -0.304 +HES CMD CMD C CH3 0 3.273 -8.430 0.773 +HES CAD CAD C CH2 0 3.074 -6.836 -1.935 +HES CBD CBD C CH2 0 4.499 -6.396 -2.258 +HES CGD CGD C C 0 5.051 -6.945 -3.571 +HES O1D O1D O O 0 5.518 -8.103 -3.571 +HES O2D O2D O OC -1 5.008 -6.208 -4.578 +HES HHA HHA H H 0 1.989 -4.305 -2.099 +HES HHB HHB H H 0 -0.717 0.366 0.791 +HES HHC HHC H H 0 -0.314 -2.699 6.103 +HES HHD HHD H H 0 2.382 -7.385 3.178 +HES HMA1 HMA1 H H 0 -1.013 0.738 -1.438 +HES HMA2 HMA2 H H 0 -0.605 0.185 -2.851 +HES HMA3 HMA3 H H 0 0.448 0.995 -1.990 +HES HAA1 HAA1 H H 0 0.468 -1.531 -3.945 +HES HAA2 HAA2 H H 0 1.039 -2.975 -3.729 +HES HBA1 HBA1 H H 0 3.184 -2.130 -3.336 +HES HBA2 HBA2 H H 0 2.637 -0.641 -3.396 +HES HMB1 HMB1 H H 0 -2.592 1.466 3.717 +HES HMB2 HMB2 H H 0 -2.169 1.405 2.203 +HES HMB3 HMB3 H H 0 -1.191 2.051 3.268 +HES HAB HAB H H 0 -1.630 -1.024 6.611 +HES HBB1 HBB1 H H 0 -1.975 1.693 5.991 +HES HBB2 HBB2 H H 0 -1.654 1.044 7.454 +HES HBB3 HBB3 H H 0 -3.112 0.795 6.748 +HES HMC1 HMC1 H H 0 0.057 -5.930 7.725 +HES HMC2 HMC2 H H 0 -0.458 -4.458 7.523 +HES HMC3 HMC3 H H 0 1.055 -4.715 7.916 +HES HAC HAC H H 0 1.998 -8.206 5.161 +HES HBC1 HBC1 H H 0 1.877 -7.429 7.859 +HES HBC2 HBC2 H H 0 2.874 -8.537 7.193 +HES HBC3 HBC3 H H 0 1.266 -8.836 7.294 +HES HMD1 HMD1 H H 0 3.115 -8.973 -0.014 +HES HMD2 HMD2 H H 0 2.868 -8.875 1.534 +HES HMD3 HMD3 H H 0 4.229 -8.349 0.921 +HES HAD1 HAD1 H H 0 2.475 -6.494 -2.634 +HES HAD2 HAD2 H H 0 3.025 -7.814 -1.993 +HES HBD1 HBD1 H H 0 5.092 -6.681 -1.525 +HES HBD2 HBD2 H H 0 4.526 -5.412 -2.294 loop_ _chem_comp_tree.comp_id @@ -101,181 +102,261 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HES O2D n/a CGD START -HES CGD O2D CBD . -HES O1D CGD . . -HES CBD CGD CAD . -HES HBD1 CBD . . -HES HBD2 CBD . . -HES CAD CBD C3D . -HES HAD1 CAD . . -HES HAD2 CAD . . -HES C3D CAD C4D . -HES C2D C3D C1D . -HES CMD C2D HMD1 . -HES HMD3 CMD . . -HES HMD2 CMD . . -HES HMD1 CMD . . -HES C1D C2D CHD . -HES CHD C1D HHD . -HES HHD CHD . . -HES C4D C3D ND . -HES CHA C4D HHA . -HES HHA CHA . . -HES ND C4D ZN . -HES ZN ND NA . -HES NB ZN C4B . -HES C4B NB C3B . -HES C3B C4B C2B . -HES CAB C3B CBB . -HES HAB CAB . . -HES CBB CAB HBB1 . -HES HBB3 CBB . . -HES HBB2 CBB . . -HES HBB1 CBB . . -HES C2B C3B C1B . -HES CMB C2B HMB1 . -HES HMB3 CMB . . -HES HMB2 CMB . . -HES HMB1 CMB . . -HES C1B C2B CHB . -HES CHB C1B HHB . -HES HHB CHB . . -HES NC ZN C4C . -HES C4C NC C3C . -HES C3C C4C C2C . -HES CAC C3C CBC . -HES HAC CAC . . -HES CBC CAC HBC1 . -HES HBC3 CBC . . -HES HBC2 CBC . . -HES HBC1 CBC . . -HES C2C C3C C1C . -HES CMC C2C HMC1 . -HES HMC3 CMC . . -HES HMC2 CMC . . -HES HMC1 CMC . . -HES C1C C2C CHC . -HES CHC C1C HHC . -HES HHC CHC . . -HES NA ZN C4A . -HES C4A NA C3A . -HES C3A C4A C2A . -HES CMA C3A HMA1 . -HES HMA3 CMA . . -HES HMA2 CMA . . -HES HMA1 CMA . . -HES C2A C3A CAA . -HES C1A C2A . . -HES CAA C2A CBA . -HES HAA1 CAA . . -HES HAA2 CAA . . -HES CBA CAA CGA . -HES HBA1 CBA . . -HES HBA2 CBA . . -HES CGA CBA O2A . -HES O1A CGA . . -HES O2A CGA . END -HES CHA C1A . ADD -HES CHB C4A . ADD -HES CHC C4B . ADD -HES CHD C4C . ADD -HES NA C1A . ADD -HES NB C1B . ADD -HES NC C1C . ADD -HES ND C1D . ADD +HES O2D n/a CGD START +HES CGD O2D CBD . +HES O1D CGD . . +HES CBD CGD CAD . +HES HBD1 CBD . . +HES HBD2 CBD . . +HES CAD CBD C3D . +HES HAD1 CAD . . +HES HAD2 CAD . . +HES C3D CAD C4D . +HES C2D C3D C1D . +HES CMD C2D HMD1 . +HES HMD3 CMD . . +HES HMD2 CMD . . +HES HMD1 CMD . . +HES C1D C2D CHD . +HES CHD C1D HHD . +HES HHD CHD . . +HES C4D C3D ND . +HES CHA C4D HHA . +HES HHA CHA . . +HES ND C4D ZN . +HES ZN ND NA . +HES NB ZN C4B . +HES C4B NB C3B . +HES C3B C4B C2B . +HES CAB C3B CBB . +HES HAB CAB . . +HES CBB CAB HBB1 . +HES HBB3 CBB . . +HES HBB2 CBB . . +HES HBB1 CBB . . +HES C2B C3B C1B . +HES CMB C2B HMB1 . +HES HMB3 CMB . . +HES HMB2 CMB . . +HES HMB1 CMB . . +HES C1B C2B CHB . +HES CHB C1B HHB . +HES HHB CHB . . +HES NC ZN C4C . +HES C4C NC C3C . +HES C3C C4C C2C . +HES CAC C3C CBC . +HES HAC CAC . . +HES CBC CAC HBC1 . +HES HBC3 CBC . . +HES HBC2 CBC . . +HES HBC1 CBC . . +HES C2C C3C C1C . +HES CMC C2C HMC1 . +HES HMC3 CMC . . +HES HMC2 CMC . . +HES HMC1 CMC . . +HES C1C C2C CHC . +HES CHC C1C HHC . +HES HHC CHC . . +HES NA ZN C4A . +HES C4A NA C3A . +HES C3A C4A C2A . +HES CMA C3A HMA1 . +HES HMA3 CMA . . +HES HMA2 CMA . . +HES HMA1 CMA . . +HES C2A C3A CAA . +HES C1A C2A . . +HES CAA C2A CBA . +HES HAA1 CAA . . +HES HAA2 CAA . . +HES CBA CAA CGA . +HES HBA1 CBA . . +HES HBA2 CBA . . +HES CGA CBA O2A . +HES O1A CGA . . +HES O2A CGA . END +HES CHA C1A . ADD +HES CHB C4A . ADD +HES CHC C4B . ADD +HES CHD C4C . ADD +HES NA C1A . ADD +HES NB C1B . ADD +HES NC C1C . ADD +HES ND C1D . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HES CHA C(C[5a]C[5a]N[5a])2(H) +HES CHB C(C[5a]C[5a]N[5a])2(H) +HES CHC C(C[5a]C[5a]N[5a])2(H) +HES CHD C(C[5a]C[5a]N[5a])2(H) +HES NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HES C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HES C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HES C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES CMA C(C[5a]C[5a]2)(H)3 +HES CAA C(C[5a]C[5a]2)(CCHH)(H)2 +HES CBA C(CC[5a]HH)(COO)(H)2 +HES CGA C(CCHH)(O)2 +HES O1A O(CCO) +HES O2A O(CCO) +HES NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HES C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HES C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HES C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HES C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES CMB C(C[5a]C[5a]2)(H)3 +HES CAB C(C[5a]C[5a]2)(CH3)(H) +HES CBB C(CC[5a]H)(H)3 +HES NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HES C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +HES C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HES C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +HES C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES CMC C(C[5a]C[5a]2)(H)3 +HES CAC C(C[5a]C[5a]2)(CH3)(H) +HES CBC C(CC[5a]H)(H)3 +HES ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HES C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +HES C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +HES C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +HES CMD C(C[5a]C[5a]2)(H)3 +HES CAD C(C[5a]C[5a]2)(CCHH)(H)2 +HES CBD C(CC[5a]HH)(COO)(H)2 +HES CGD C(CCHH)(O)2 +HES O1D O(CCO) +HES O2D O(CCO) +HES HHA H(CC[5a]2) +HES HHB H(CC[5a]2) +HES HHC H(CC[5a]2) +HES HHD H(CC[5a]2) +HES HMA1 H(CC[5a]HH) +HES HMA2 H(CC[5a]HH) +HES HMA3 H(CC[5a]HH) +HES HAA1 H(CC[5a]CH) +HES HAA2 H(CC[5a]CH) +HES HBA1 H(CCCH) +HES HBA2 H(CCCH) +HES HMB1 H(CC[5a]HH) +HES HMB2 H(CC[5a]HH) +HES HMB3 H(CC[5a]HH) +HES HAB H(CC[5a]C) +HES HBB1 H(CCHH) +HES HBB2 H(CCHH) +HES HBB3 H(CCHH) +HES HMC1 H(CC[5a]HH) +HES HMC2 H(CC[5a]HH) +HES HMC3 H(CC[5a]HH) +HES HAC H(CC[5a]C) +HES HBC1 H(CCHH) +HES HBC2 H(CCHH) +HES HBC3 H(CCHH) +HES HMD1 H(CC[5a]HH) +HES HMD2 H(CC[5a]HH) +HES HMD3 H(CC[5a]HH) +HES HAD1 H(CC[5a]CH) +HES HAD2 H(CC[5a]CH) +HES HBD1 H(CCCH) +HES HBD2 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HES NA ZN single 2.150 0.020 2.150 0.020 -HES NB ZN single 2.150 0.020 2.150 0.020 -HES NC ZN single 2.150 0.020 2.150 0.020 -HES ZN ND single 2.150 0.020 2.150 0.020 -HES CHA C1A double 1.483 0.020 1.483 0.020 -HES CHA C4D single 1.483 0.020 1.483 0.020 -HES HHA CHA single 1.082 0.013 0.975 0.010 -HES CHB C4A double 1.483 0.020 1.483 0.020 -HES CHB C1B single 1.483 0.020 1.483 0.020 -HES HHB CHB single 1.082 0.013 0.975 0.010 -HES CHC C4B double 1.483 0.020 1.483 0.020 -HES CHC C1C single 1.483 0.020 1.483 0.020 -HES HHC CHC single 1.082 0.013 0.975 0.010 -HES CHD C4C double 1.483 0.020 1.483 0.020 -HES CHD C1D single 1.483 0.020 1.483 0.020 -HES HHD CHD single 1.082 0.013 0.975 0.010 -HES NA C1A single 1.337 0.020 1.337 0.020 -HES C4A NA single 1.337 0.020 1.337 0.020 -HES C1A C2A single 1.490 0.020 1.490 0.020 -HES C2A C3A double 1.490 0.020 1.490 0.020 -HES CAA C2A single 1.510 0.020 1.510 0.020 -HES C3A C4A single 1.490 0.020 1.490 0.020 -HES CMA C3A single 1.506 0.020 1.506 0.020 -HES HMA1 CMA single 1.089 0.010 0.989 0.005 -HES HMA2 CMA single 1.089 0.010 0.989 0.005 -HES HMA3 CMA single 1.089 0.010 0.989 0.005 -HES CBA CAA single 1.524 0.020 1.524 0.020 -HES HAA1 CAA single 1.089 0.010 0.989 0.005 -HES HAA2 CAA single 1.089 0.010 0.989 0.005 -HES CGA CBA single 1.510 0.020 1.510 0.020 -HES HBA1 CBA single 1.089 0.010 0.989 0.005 -HES HBA2 CBA single 1.089 0.010 0.989 0.005 -HES O1A CGA deloc 1.250 0.020 1.250 0.020 -HES O2A CGA deloc 1.250 0.020 1.250 0.020 -HES NB C1B single 1.337 0.020 1.337 0.020 -HES C4B NB single 1.337 0.020 1.337 0.020 -HES C1B C2B double 1.490 0.020 1.490 0.020 -HES C2B C3B single 1.490 0.020 1.490 0.020 -HES CMB C2B single 1.506 0.020 1.506 0.020 -HES C3B C4B single 1.490 0.020 1.490 0.020 -HES CAB C3B double 1.483 0.020 1.483 0.020 -HES HMB1 CMB single 1.089 0.010 0.989 0.005 -HES HMB2 CMB single 1.089 0.010 0.989 0.005 -HES HMB3 CMB single 1.089 0.010 0.989 0.005 -HES CBB CAB single 1.510 0.020 1.510 0.020 -HES HAB CAB single 1.082 0.013 0.975 0.010 -HES HBB1 CBB single 1.089 0.010 0.989 0.005 -HES HBB2 CBB single 1.089 0.010 0.989 0.005 -HES HBB3 CBB single 1.089 0.010 0.989 0.005 -HES NC C1C single 1.337 0.020 1.337 0.020 -HES C4C NC single 1.337 0.020 1.337 0.020 -HES C1C C2C double 1.490 0.020 1.490 0.020 -HES C2C C3C single 1.490 0.020 1.490 0.020 -HES CMC C2C single 1.506 0.020 1.506 0.020 -HES C3C C4C single 1.490 0.020 1.490 0.020 -HES CAC C3C double 1.483 0.020 1.483 0.020 -HES HMC1 CMC single 1.089 0.010 0.989 0.005 -HES HMC2 CMC single 1.089 0.010 0.989 0.005 -HES HMC3 CMC single 1.089 0.010 0.989 0.005 -HES CBC CAC single 1.510 0.020 1.510 0.020 -HES HAC CAC single 1.082 0.013 0.975 0.010 -HES HBC1 CBC single 1.089 0.010 0.989 0.005 -HES HBC2 CBC single 1.089 0.010 0.989 0.005 -HES HBC3 CBC single 1.089 0.010 0.989 0.005 -HES ND C1D single 1.337 0.020 1.337 0.020 -HES ND C4D single 1.337 0.020 1.337 0.020 -HES C1D C2D double 1.490 0.020 1.490 0.020 -HES C2D C3D single 1.490 0.020 1.490 0.020 -HES CMD C2D single 1.506 0.020 1.506 0.020 -HES C4D C3D double 1.490 0.020 1.490 0.020 -HES C3D CAD single 1.510 0.020 1.510 0.020 -HES HMD1 CMD single 1.089 0.010 0.989 0.005 -HES HMD2 CMD single 1.089 0.010 0.989 0.005 -HES HMD3 CMD single 1.089 0.010 0.989 0.005 -HES CAD CBD single 1.524 0.020 1.524 0.020 -HES HAD1 CAD single 1.089 0.010 0.989 0.005 -HES HAD2 CAD single 1.089 0.010 0.989 0.005 -HES CBD CGD single 1.510 0.020 1.510 0.020 -HES HBD1 CBD single 1.089 0.010 0.989 0.005 -HES HBD2 CBD single 1.089 0.010 0.989 0.005 -HES O1D CGD deloc 1.250 0.020 1.250 0.020 -HES CGD O2D deloc 1.250 0.020 1.250 0.020 +HES ZN NA SING n 1.890 0.04 1.890 0.04 +HES ZN NB SING n 1.890 0.04 1.890 0.04 +HES ZN NC SING n 1.890 0.04 1.890 0.04 +HES ZN ND SING n 1.890 0.04 1.890 0.04 +HES CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +HES CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +HES CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 +HES CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 +HES CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 +HES CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +HES CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 +HES CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +HES NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 +HES NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HES C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HES C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 +HES C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +HES C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +HES C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HES CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +HES CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +HES CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 +HES CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 +HES NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +HES NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +HES C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +HES C2B C3B SINGLE y 1.403 0.0200 1.403 0.0200 +HES C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +HES C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +HES C3B CAB DOUBLE n 1.460 0.0196 1.460 0.0196 +HES CAB CBB SINGLE n 1.490 0.0200 1.490 0.0200 +HES NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +HES NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HES C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 +HES C2C C3C SINGLE y 1.403 0.0200 1.403 0.0200 +HES C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +HES C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +HES C3C CAC DOUBLE n 1.460 0.0196 1.460 0.0196 +HES CAC CBC SINGLE n 1.490 0.0200 1.490 0.0200 +HES ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 +HES ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 +HES C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 +HES C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HES C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 +HES C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HES C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HES CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 +HES CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 +HES CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 +HES CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 +HES CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 +HES CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 +HES CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 +HES CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 +HES CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 +HES CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 +HES CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 +HES CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 +HES CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CAB HAB SINGLE n 1.085 0.0150 0.946 0.0200 +HES CBB HBB1 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CBB HBB2 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CBB HBB3 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CAC HAC SINGLE n 1.085 0.0150 0.946 0.0200 +HES CBC HBC1 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CBC HBC2 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CBC HBC3 SINGLE n 1.092 0.0100 0.990 0.0200 +HES CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 +HES CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 +HES CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 +HES CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 +HES CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -284,156 +365,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HES O2D CGD O1D 123.000 3.000 -HES O2D CGD CBD 118.500 3.000 -HES O1D CGD CBD 118.500 3.000 -HES CGD CBD HBD1 109.470 3.000 -HES CGD CBD HBD2 109.470 3.000 -HES CGD CBD CAD 109.470 3.000 -HES HBD1 CBD HBD2 107.900 3.000 -HES HBD1 CBD CAD 109.470 3.000 -HES HBD2 CBD CAD 109.470 3.000 -HES CBD CAD HAD1 109.470 3.000 -HES CBD CAD HAD2 109.470 3.000 -HES CBD CAD C3D 109.470 3.000 -HES HAD1 CAD HAD2 107.900 3.000 -HES HAD1 CAD C3D 109.470 3.000 -HES HAD2 CAD C3D 109.470 3.000 -HES CAD C3D C2D 126.000 3.000 -HES CAD C3D C4D 126.000 3.000 -HES C2D C3D C4D 108.000 3.000 -HES C3D C2D CMD 126.000 3.000 -HES C3D C2D C1D 108.000 3.000 -HES CMD C2D C1D 126.000 3.000 -HES C2D CMD HMD3 109.470 3.000 -HES C2D CMD HMD2 109.470 3.000 -HES C2D CMD HMD1 109.470 3.000 -HES HMD3 CMD HMD2 109.470 3.000 -HES HMD3 CMD HMD1 109.470 3.000 -HES HMD2 CMD HMD1 109.470 3.000 -HES C2D C1D CHD 117.000 3.000 -HES C2D C1D ND 108.000 3.000 -HES CHD C1D ND 108.000 3.000 -HES C1D CHD HHD 120.000 3.000 -HES C1D CHD C4C 120.000 3.000 -HES HHD CHD C4C 120.000 3.000 -HES C3D C4D CHA 117.000 3.000 -HES C3D C4D ND 108.000 3.000 -HES CHA C4D ND 108.000 3.000 -HES C4D CHA HHA 120.000 3.000 -HES C4D CHA C1A 120.000 3.000 -HES HHA CHA C1A 120.000 3.000 -HES C4D ND ZN 108.000 3.000 -HES C4D ND C1D 108.000 3.000 -HES ZN ND C1D 108.000 3.000 -HES ND ZN NB 180.000 3.000 -HES ND ZN NC 90.000 3.000 -HES ND ZN NA 90.000 3.000 -HES NB ZN NC 90.000 3.000 -HES NB ZN NA 90.000 3.000 -HES NC ZN NA 180.000 3.000 -HES ZN NB C4B 108.000 3.000 -HES ZN NB C1B 108.000 3.000 -HES C4B NB C1B 108.000 3.000 -HES NB C4B C3B 108.000 3.000 -HES NB C4B CHC 108.000 3.000 -HES C3B C4B CHC 117.000 3.000 -HES C4B C3B CAB 117.000 3.000 -HES C4B C3B C2B 108.000 3.000 -HES CAB C3B C2B 117.000 3.000 -HES C3B CAB HAB 120.000 3.000 -HES C3B CAB CBB 120.000 3.000 -HES HAB CAB CBB 120.000 3.000 -HES CAB CBB HBB3 109.470 3.000 -HES CAB CBB HBB2 109.470 3.000 -HES CAB CBB HBB1 109.470 3.000 -HES HBB3 CBB HBB2 109.470 3.000 -HES HBB3 CBB HBB1 109.470 3.000 -HES HBB2 CBB HBB1 109.470 3.000 -HES C3B C2B CMB 126.000 3.000 -HES C3B C2B C1B 108.000 3.000 -HES CMB C2B C1B 126.000 3.000 -HES C2B CMB HMB3 109.470 3.000 -HES C2B CMB HMB2 109.470 3.000 -HES C2B CMB HMB1 109.470 3.000 -HES HMB3 CMB HMB2 109.470 3.000 -HES HMB3 CMB HMB1 109.470 3.000 -HES HMB2 CMB HMB1 109.470 3.000 -HES C2B C1B CHB 117.000 3.000 -HES C2B C1B NB 108.000 3.000 -HES CHB C1B NB 108.000 3.000 -HES C1B CHB HHB 120.000 3.000 -HES C1B CHB C4A 120.000 3.000 -HES HHB CHB C4A 120.000 3.000 -HES ZN NC C4C 108.000 3.000 -HES ZN NC C1C 108.000 3.000 -HES C4C NC C1C 108.000 3.000 -HES NC C4C C3C 108.000 3.000 -HES NC C4C CHD 108.000 3.000 -HES C3C C4C CHD 117.000 3.000 -HES C4C C3C CAC 117.000 3.000 -HES C4C C3C C2C 108.000 3.000 -HES CAC C3C C2C 117.000 3.000 -HES C3C CAC HAC 120.000 3.000 -HES C3C CAC CBC 120.000 3.000 -HES HAC CAC CBC 120.000 3.000 -HES CAC CBC HBC3 109.470 3.000 -HES CAC CBC HBC2 109.470 3.000 -HES CAC CBC HBC1 109.470 3.000 -HES HBC3 CBC HBC2 109.470 3.000 -HES HBC3 CBC HBC1 109.470 3.000 -HES HBC2 CBC HBC1 109.470 3.000 -HES C3C C2C CMC 126.000 3.000 -HES C3C C2C C1C 108.000 3.000 -HES CMC C2C C1C 126.000 3.000 -HES C2C CMC HMC3 109.470 3.000 -HES C2C CMC HMC2 109.470 3.000 -HES C2C CMC HMC1 109.470 3.000 -HES HMC3 CMC HMC2 109.470 3.000 -HES HMC3 CMC HMC1 109.470 3.000 -HES HMC2 CMC HMC1 109.470 3.000 -HES C2C C1C CHC 117.000 3.000 -HES C2C C1C NC 108.000 3.000 -HES CHC C1C NC 108.000 3.000 -HES C1C CHC HHC 120.000 3.000 -HES C1C CHC C4B 120.000 3.000 -HES HHC CHC C4B 120.000 3.000 -HES ZN NA C4A 108.000 3.000 -HES ZN NA C1A 108.000 3.000 -HES C4A NA C1A 108.000 3.000 -HES NA C4A C3A 108.000 3.000 -HES NA C4A CHB 108.000 3.000 -HES C3A C4A CHB 117.000 3.000 -HES C4A C3A CMA 126.000 3.000 -HES C4A C3A C2A 108.000 3.000 -HES CMA C3A C2A 126.000 3.000 -HES C3A CMA HMA3 109.470 3.000 -HES C3A CMA HMA2 109.470 3.000 -HES C3A CMA HMA1 109.470 3.000 -HES HMA3 CMA HMA2 109.470 3.000 -HES HMA3 CMA HMA1 109.470 3.000 -HES HMA2 CMA HMA1 109.470 3.000 -HES C3A C2A C1A 108.000 3.000 -HES C3A C2A CAA 126.000 3.000 -HES C1A C2A CAA 126.000 3.000 -HES C2A C1A CHA 117.000 3.000 -HES C2A C1A NA 108.000 3.000 -HES CHA C1A NA 108.000 3.000 -HES C2A CAA HAA1 109.470 3.000 -HES C2A CAA HAA2 109.470 3.000 -HES C2A CAA CBA 109.470 3.000 -HES HAA1 CAA HAA2 107.900 3.000 -HES HAA1 CAA CBA 109.470 3.000 -HES HAA2 CAA CBA 109.470 3.000 -HES CAA CBA HBA1 109.470 3.000 -HES CAA CBA HBA2 109.470 3.000 -HES CAA CBA CGA 109.470 3.000 -HES HBA1 CBA HBA2 107.900 3.000 -HES HBA1 CBA CGA 109.470 3.000 -HES HBA2 CBA CGA 109.470 3.000 -HES CBA CGA O1A 118.500 3.000 -HES CBA CGA O2A 118.500 3.000 -HES O1A CGA O2A 123.000 3.000 +HES ZN NA C1A 127.3755 5.0 +HES ZN NA C4A 127.3755 5.0 +HES ZN NB C1B 127.1020 5.0 +HES ZN NB C4B 127.1020 5.0 +HES ZN NC C1C 127.1020 5.0 +HES ZN NC C4C 127.1020 5.0 +HES ZN ND C1D 127.3755 5.0 +HES ZN ND C4D 127.3755 5.0 +HES C1A CHA C4D 124.237 3.00 +HES C1A CHA HHA 117.882 3.00 +HES C4D CHA HHA 117.882 3.00 +HES C4A CHB C1B 124.237 3.00 +HES C4A CHB HHB 117.882 3.00 +HES C1B CHB HHB 117.882 3.00 +HES C4B CHC C1C 124.237 3.00 +HES C4B CHC HHC 117.882 3.00 +HES C1C CHC HHC 117.882 3.00 +HES C4C CHD C1D 124.237 3.00 +HES C4C CHD HHD 117.882 3.00 +HES C1D CHD HHD 117.882 3.00 +HES C1A NA C4A 105.249 3.00 +HES CHA C1A NA 122.751 3.00 +HES CHA C1A C2A 128.506 3.00 +HES NA C1A C2A 108.743 1.50 +HES C1A C2A C3A 108.632 3.00 +HES C1A C2A CAA 125.377 3.00 +HES C3A C2A CAA 125.990 1.50 +HES C2A C3A C4A 108.632 3.00 +HES C2A C3A CMA 124.744 3.00 +HES C4A C3A CMA 126.624 1.50 +HES CHB C4A NA 122.751 3.00 +HES CHB C4A C3A 128.506 3.00 +HES NA C4A C3A 108.743 1.50 +HES C3A CMA HMA1 109.572 1.50 +HES C3A CMA HMA2 109.572 1.50 +HES C3A CMA HMA3 109.572 1.50 +HES HMA1 CMA HMA2 109.322 1.87 +HES HMA1 CMA HMA3 109.322 1.87 +HES HMA2 CMA HMA3 109.322 1.87 +HES C2A CAA CBA 113.932 3.00 +HES C2A CAA HAA1 109.001 1.50 +HES C2A CAA HAA2 109.001 1.50 +HES CBA CAA HAA1 108.631 1.50 +HES CBA CAA HAA2 108.631 1.50 +HES HAA1 CAA HAA2 107.419 2.31 +HES CAA CBA CGA 114.716 3.00 +HES CAA CBA HBA1 108.790 1.50 +HES CAA CBA HBA2 108.790 1.50 +HES CGA CBA HBA1 108.586 1.50 +HES CGA CBA HBA2 108.586 1.50 +HES HBA1 CBA HBA2 107.505 1.50 +HES CBA CGA O1A 117.968 3.00 +HES CBA CGA O2A 117.968 3.00 +HES O1A CGA O2A 124.063 1.82 +HES C1B NB C4B 105.796 3.00 +HES CHB C1B NB 122.477 3.00 +HES CHB C1B C2B 128.232 3.00 +HES NB C1B C2B 109.291 1.50 +HES C1B C2B C3B 108.186 3.00 +HES C1B C2B CMB 126.778 1.50 +HES C3B C2B CMB 125.036 3.00 +HES C2B C3B C4B 107.432 3.00 +HES C2B C3B CAB 127.074 3.00 +HES C4B C3B CAB 125.494 3.00 +HES CHC C4B NB 121.757 3.00 +HES CHC C4B C3B 128.949 3.00 +HES NB C4B C3B 109.294 2.29 +HES C2B CMB HMB1 109.572 1.50 +HES C2B CMB HMB2 109.572 1.50 +HES C2B CMB HMB3 109.572 1.50 +HES HMB1 CMB HMB2 109.322 1.87 +HES HMB1 CMB HMB3 109.322 1.87 +HES HMB2 CMB HMB3 109.322 1.87 +HES C3B CAB CBB 121.447 3.00 +HES C3B CAB HAB 119.353 3.00 +HES CBB CAB HAB 119.200 3.00 +HES CAB CBB HBB1 106.817 3.00 +HES CAB CBB HBB2 106.817 3.00 +HES CAB CBB HBB3 106.817 3.00 +HES HBB1 CBB HBB2 111.860 1.50 +HES HBB1 CBB HBB3 111.860 1.50 +HES HBB2 CBB HBB3 111.860 1.50 +HES C1C NC C4C 105.796 3.00 +HES CHC C1C NC 122.477 3.00 +HES CHC C1C C2C 128.232 3.00 +HES NC C1C C2C 109.291 1.50 +HES C1C C2C C3C 108.186 3.00 +HES C1C C2C CMC 126.778 1.50 +HES C3C C2C CMC 125.036 3.00 +HES C2C C3C C4C 107.432 3.00 +HES C2C C3C CAC 127.074 3.00 +HES C4C C3C CAC 125.494 3.00 +HES CHD C4C NC 121.757 3.00 +HES CHD C4C C3C 128.949 3.00 +HES NC C4C C3C 109.294 2.29 +HES C2C CMC HMC1 109.572 1.50 +HES C2C CMC HMC2 109.572 1.50 +HES C2C CMC HMC3 109.572 1.50 +HES HMC1 CMC HMC2 109.322 1.87 +HES HMC1 CMC HMC3 109.322 1.87 +HES HMC2 CMC HMC3 109.322 1.87 +HES C3C CAC CBC 121.447 3.00 +HES C3C CAC HAC 119.353 3.00 +HES CBC CAC HAC 119.200 3.00 +HES CAC CBC HBC1 106.817 3.00 +HES CAC CBC HBC2 106.817 3.00 +HES CAC CBC HBC3 106.817 3.00 +HES HBC1 CBC HBC2 111.860 1.50 +HES HBC1 CBC HBC3 111.860 1.50 +HES HBC2 CBC HBC3 111.860 1.50 +HES C1D ND C4D 105.249 3.00 +HES CHD C1D ND 122.751 3.00 +HES CHD C1D C2D 128.506 3.00 +HES ND C1D C2D 108.743 1.50 +HES C1D C2D C3D 108.632 3.00 +HES C1D C2D CMD 126.624 1.50 +HES C3D C2D CMD 124.744 3.00 +HES C2D C3D C4D 108.632 3.00 +HES C2D C3D CAD 125.990 1.50 +HES C4D C3D CAD 125.377 3.00 +HES CHA C4D ND 122.751 3.00 +HES CHA C4D C3D 128.506 3.00 +HES ND C4D C3D 108.743 1.50 +HES C2D CMD HMD1 109.572 1.50 +HES C2D CMD HMD2 109.572 1.50 +HES C2D CMD HMD3 109.572 1.50 +HES HMD1 CMD HMD2 109.322 1.87 +HES HMD1 CMD HMD3 109.322 1.87 +HES HMD2 CMD HMD3 109.322 1.87 +HES C3D CAD CBD 113.932 3.00 +HES C3D CAD HAD1 109.001 1.50 +HES C3D CAD HAD2 109.001 1.50 +HES CBD CAD HAD1 108.631 1.50 +HES CBD CAD HAD2 108.631 1.50 +HES HAD1 CAD HAD2 107.419 2.31 +HES CAD CBD CGD 114.716 3.00 +HES CAD CBD HBD1 108.790 1.50 +HES CAD CBD HBD2 108.790 1.50 +HES CGD CBD HBD1 108.586 1.50 +HES CGD CBD HBD2 108.586 1.50 +HES HBD1 CBD HBD2 107.505 1.50 +HES CBD CGD O1D 117.968 3.00 +HES CBD CGD O2D 117.968 3.00 +HES O1D CGD O2D 124.063 1.82 loop_ _chem_comp_tor.comp_id @@ -445,141 +520,155 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HES var_1 O2D CGD CBD CAD 81.502 20.000 3 -HES var_2 CGD CBD CAD C3D 148.574 20.000 3 -HES var_3 CBD CAD C3D C4D 106.074 20.000 2 -HES CONST_1 CAD C3D C2D C1D 180.000 0.000 0 -HES var_4 C3D C2D CMD HMD1 -124.077 20.000 1 -HES CONST_2 C3D C2D C1D CHD 180.000 0.000 0 -HES var_5 C2D C1D CHD C4C 180.000 20.000 1 -HES var_6 C1D CHD C4C NC 0.000 20.000 1 -HES CONST_3 CAD C3D C4D ND 180.000 0.000 0 -HES var_7 C3D C4D CHA C1A 180.000 20.000 1 -HES var_8 C4D CHA C1A C2A 180.000 20.000 1 -HES CONST_4 C3D C4D ND ZN 180.000 0.000 0 -HES CONST_5 C4D ND C1D C2D 0.000 0.000 0 -HES var_9 C1D ND ZN NC 0.000 20.000 1 -HES var_10 C4B NB ZN NC 0.000 20.000 1 -HES CONST_6 ZN NB C1B C2B 180.000 0.000 0 -HES CONST_7 ZN NB C4B C3B 180.000 0.000 0 -HES CONST_8 NB C4B C3B C2B 0.000 0.000 0 -HES CONST_9 C4B C3B CAB CBB -128.760 0.000 0 -HES var_11 C3B CAB CBB HBB1 49.753 20.000 1 -HES CONST_10 C4B C3B C2B C1B 0.000 0.000 0 -HES var_12 C3B C2B CMB HMB1 -108.402 20.000 1 -HES CONST_11 C3B C2B C1B CHB 180.000 0.000 0 -HES var_13 C2B C1B CHB C4A 180.000 20.000 1 -HES var_14 C1B CHB C4A NA 0.000 20.000 1 -HES var_15 C4C NC ZN ND 0.000 20.000 1 -HES CONST_12 ZN NC C1C C2C 180.000 0.000 0 -HES CONST_13 ZN NC C4C C3C 180.000 0.000 0 -HES CONST_14 NC C4C C3C C2C 0.000 0.000 0 -HES CONST_15 C4C C3C CAC CBC -117.203 0.000 0 -HES var_16 C3C CAC CBC HBC1 -34.139 20.000 1 -HES CONST_16 C4C C3C C2C C1C 0.000 0.000 0 -HES var_17 C3C C2C CMC HMC1 -66.785 20.000 1 -HES CONST_17 C3C C2C C1C CHC 180.000 0.000 0 -HES var_18 C2C C1C CHC C4B 180.000 20.000 1 -HES var_19 C1C CHC C4B NB 0.000 20.000 1 -HES var_20 C1A NA ZN ND 0.000 20.000 1 -HES CONST_18 ZN NA C1A C2A 180.000 0.000 0 -HES CONST_19 ZN NA C4A C3A 180.000 0.000 0 -HES CONST_20 NA C4A C3A C2A 0.000 0.000 0 -HES var_21 C4A C3A CMA HMA1 -105.253 20.000 1 -HES CONST_21 C4A C3A C2A CAA 180.000 0.000 0 -HES CONST_22 C3A C2A C1A CHA 180.000 0.000 0 -HES var_22 C3A C2A CAA CBA 106.134 20.000 2 -HES var_23 C2A CAA CBA CGA 176.892 20.000 3 -HES var_24 CAA CBA CGA O2A 133.275 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -HES chir_01 ZN ND NB NC cross2 +HES sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HES sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HES sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HES sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HES const_0 CHB C1B NB C4B 180.000 0.0 1 +HES const_1 CHC C4B NB C1B 180.000 0.0 1 +HES const_2 CHB C1B C2B CMB 0.000 0.0 1 +HES const_3 CMB C2B C3B CAB 0.000 0.0 1 +HES sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HES const_4 CAB C3B C4B CHC 0.000 0.0 1 +HES sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HES sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HES sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +HES sp2_sp3_3 C3B CAB CBB HBB1 0.000 20.0 6 +HES const_5 CHC C1C NC C4C 180.000 0.0 1 +HES const_6 CHD C4C NC C1C 180.000 0.0 1 +HES const_7 CHC C1C C2C CMC 0.000 0.0 1 +HES const_8 CMC C2C C3C CAC 0.000 0.0 1 +HES sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HES const_9 CAC C3C C4C CHD 0.000 0.0 1 +HES sp2_sp2_6 C2C C3C CAC CBC 180.000 5.0 2 +HES sp2_sp3_5 C3C CAC CBC HBC1 0.000 20.0 6 +HES sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HES sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HES const_10 CHD C1D ND C4D 180.000 0.0 1 +HES const_11 CHA C4D ND C1D 180.000 0.0 1 +HES const_12 CHD C1D C2D CMD 0.000 0.0 1 +HES const_13 CMD C2D C3D CAD 0.000 0.0 1 +HES sp2_sp3_6 C1D C2D CMD HMD1 150.000 20.0 6 +HES const_14 CAD C3D C4D CHA 0.000 0.0 1 +HES sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +HES sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HES sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +HES sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +HES sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +HES const_15 CHA C1A NA C4A 180.000 0.0 1 +HES const_16 CHB C4A NA C1A 180.000 0.0 1 +HES const_17 CHA C1A C2A CAA 0.000 0.0 1 +HES sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +HES const_18 CAA C2A C3A CMA 0.000 0.0 1 +HES const_19 CMA C3A C4A CHB 0.000 0.0 1 +HES sp2_sp3_10 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HES plan-1 CHA 0.020 -HES plan-1 C1A 0.020 -HES plan-1 C4D 0.020 -HES plan-1 HHA 0.020 -HES plan-2 CHB 0.020 -HES plan-2 C4A 0.020 -HES plan-2 C1B 0.020 -HES plan-2 HHB 0.020 -HES plan-3 CHC 0.020 -HES plan-3 C4B 0.020 -HES plan-3 C1C 0.020 -HES plan-3 HHC 0.020 -HES plan-4 CHD 0.020 -HES plan-4 C4C 0.020 -HES plan-4 C1D 0.020 -HES plan-4 HHD 0.020 -HES plan-5 NA 0.020 -HES plan-5 ZN 0.020 -HES plan-5 C1A 0.020 -HES plan-5 C4A 0.020 -HES plan-5 C2A 0.020 -HES plan-5 C3A 0.020 -HES plan-5 CHA 0.020 -HES plan-5 CAA 0.020 -HES plan-5 CMA 0.020 -HES plan-5 CHB 0.020 -HES plan-5 HHA 0.020 -HES plan-5 HHB 0.020 -HES plan-6 CGA 0.020 -HES plan-6 CBA 0.020 -HES plan-6 O1A 0.020 -HES plan-6 O2A 0.020 -HES plan-7 NB 0.020 -HES plan-7 ZN 0.020 -HES plan-7 C1B 0.020 -HES plan-7 C4B 0.020 -HES plan-7 C2B 0.020 -HES plan-7 C3B 0.020 -HES plan-7 CHB 0.020 -HES plan-7 CMB 0.020 -HES plan-7 CAB 0.020 -HES plan-7 CHC 0.020 -HES plan-7 CBB 0.020 -HES plan-7 HAB 0.020 -HES plan-7 HHB 0.020 -HES plan-7 HHC 0.020 -HES plan-8 NC 0.020 -HES plan-8 ZN 0.020 -HES plan-8 C1C 0.020 -HES plan-8 C4C 0.020 -HES plan-8 C2C 0.020 -HES plan-8 C3C 0.020 -HES plan-8 CHC 0.020 -HES plan-8 CMC 0.020 -HES plan-8 CAC 0.020 -HES plan-8 CHD 0.020 -HES plan-8 CBC 0.020 -HES plan-8 HAC 0.020 -HES plan-8 HHC 0.020 -HES plan-8 HHD 0.020 -HES plan-9 ND 0.020 -HES plan-9 ZN 0.020 -HES plan-9 C1D 0.020 -HES plan-9 C4D 0.020 -HES plan-9 C2D 0.020 -HES plan-9 C3D 0.020 -HES plan-9 CHD 0.020 -HES plan-9 CMD 0.020 -HES plan-9 CAD 0.020 -HES plan-9 CHA 0.020 -HES plan-9 HHD 0.020 -HES plan-9 HHA 0.020 -HES plan-10 CGD 0.020 -HES plan-10 CBD 0.020 -HES plan-10 O1D 0.020 -HES plan-10 O2D 0.020 +HES plan-1 C1B 0.020 +HES plan-1 C2B 0.020 +HES plan-1 C3B 0.020 +HES plan-1 C4B 0.020 +HES plan-1 CAB 0.020 +HES plan-1 CHB 0.020 +HES plan-1 CHC 0.020 +HES plan-1 CMB 0.020 +HES plan-1 NB 0.020 +HES plan-2 C1C 0.020 +HES plan-2 C2C 0.020 +HES plan-2 C3C 0.020 +HES plan-2 C4C 0.020 +HES plan-2 CAC 0.020 +HES plan-2 CHC 0.020 +HES plan-2 CHD 0.020 +HES plan-2 CMC 0.020 +HES plan-2 NC 0.020 +HES plan-3 C1D 0.020 +HES plan-3 C2D 0.020 +HES plan-3 C3D 0.020 +HES plan-3 C4D 0.020 +HES plan-3 CAD 0.020 +HES plan-3 CHA 0.020 +HES plan-3 CHD 0.020 +HES plan-3 CMD 0.020 +HES plan-3 ND 0.020 +HES plan-4 C1A 0.020 +HES plan-4 C2A 0.020 +HES plan-4 C3A 0.020 +HES plan-4 C4A 0.020 +HES plan-4 CAA 0.020 +HES plan-4 CHA 0.020 +HES plan-4 CHB 0.020 +HES plan-4 CMA 0.020 +HES plan-4 NA 0.020 +HES plan-5 C1A 0.020 +HES plan-5 C4D 0.020 +HES plan-5 CHA 0.020 +HES plan-5 HHA 0.020 +HES plan-6 C1B 0.020 +HES plan-6 C4A 0.020 +HES plan-6 CHB 0.020 +HES plan-6 HHB 0.020 +HES plan-7 C1C 0.020 +HES plan-7 C4B 0.020 +HES plan-7 CHC 0.020 +HES plan-7 HHC 0.020 +HES plan-8 C1D 0.020 +HES plan-8 C4C 0.020 +HES plan-8 CHD 0.020 +HES plan-8 HHD 0.020 +HES plan-9 CBA 0.020 +HES plan-9 CGA 0.020 +HES plan-9 O1A 0.020 +HES plan-9 O2A 0.020 +HES plan-10 C3B 0.020 +HES plan-10 CAB 0.020 +HES plan-10 CBB 0.020 +HES plan-10 HAB 0.020 +HES plan-11 C3C 0.020 +HES plan-11 CAC 0.020 +HES plan-11 CBC 0.020 +HES plan-11 HAC 0.020 +HES plan-12 CBD 0.020 +HES plan-12 CGD 0.020 +HES plan-12 O1D 0.020 +HES plan-12 O2D 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HES ring-1 NB YES +HES ring-1 C1B YES +HES ring-1 C2B YES +HES ring-1 C3B YES +HES ring-1 C4B YES +HES ring-2 NC YES +HES ring-2 C1C YES +HES ring-2 C2C YES +HES ring-2 C3C YES +HES ring-2 C4C YES +HES ring-3 ND YES +HES ring-3 C1D YES +HES ring-3 C2D YES +HES ring-3 C3D YES +HES ring-3 C4D YES +HES ring-4 NA YES +HES ring-4 C1A YES +HES ring-4 C2A YES +HES ring-4 C3A YES +HES ring-4 C4A YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HES acedrg 300 "dictionary generator" +HES acedrg_database 12 "data source" +HES rdkit 2019.09.1 "Chemoinformatics tool" +HES servalcat 0.4.88 'optimization tool' diff --git a/h/HGT.cif b/h/HGT.cif index ca2571550b..371752f1b1 100644 --- a/h/HGT.cif +++ b/h/HGT.cif @@ -7,57 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGT HGT '(2-((2R,3S,4R,5S,6S)-3-AMINO-4,5-DIH' NON-POLYMER 39 19 . +HGT HGT . NON-POLYMER 38 18 . data_comp_HGT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGT O34 O OH1 0.000 -6.590 2.158 22.981 -HGT H34 H H 0.000 -6.477 3.084 23.190 -HGT SNN SN SN 0.000 -7.083 0.882 24.457 -HGT O36 O OH1 0.000 -6.270 1.265 26.289 -HGT H36 H H 0.000 -5.318 1.353 26.369 -HGT O35 O OH1 0.000 -6.529 -1.054 24.159 -HGT H35 H H 0.000 -6.402 -1.370 23.263 -HGT O3 O O2 0.000 -9.138 0.728 24.563 -HGT C21 C CH2 0.000 -9.470 -0.049 25.704 -HGT H211 H H 0.000 -9.171 0.429 26.639 -HGT H212 H H 0.000 -9.052 -1.057 25.662 -HGT C22 C CH2 0.000 -10.981 -0.124 25.634 -HGT H221 H H 0.000 -11.260 -1.057 25.140 -HGT H222 H H 0.000 -11.343 0.721 25.045 -HGT N1 N NH1 0.000 -11.571 -0.081 26.956 -HGT HN1 H H 0.000 -11.005 0.072 27.778 -HGT C24 C CH1 0.000 -13.024 -0.269 27.055 -HGT H24 H H 0.000 -13.244 -0.715 28.035 -HGT C25 C CH1 0.000 -13.811 1.049 26.944 -HGT H25 H H 0.000 -13.590 1.667 27.825 -HGT N2 N NH2 0.000 -13.438 1.749 25.803 -HGT HN22 H H 0.000 -14.038 2.472 25.461 -HGT HN21 H H 0.000 -12.578 1.514 25.350 -HGT C23 C CH1 0.000 -15.332 0.820 26.869 -HGT H23 H H 0.000 -15.684 0.554 27.875 -HGT O4 O OH1 0.000 -15.994 2.040 26.475 -HGT HO4 H H 0.000 -16.143 2.595 27.254 -HGT O1 O O2 0.000 -13.465 -1.185 26.040 -HGT C2 C CH1 0.000 -14.861 -1.548 26.083 -HGT H2 H H 0.000 -15.058 -2.214 25.231 -HGT C26 C CH2 0.000 -15.239 -2.306 27.360 -HGT H261 H H 0.000 -16.326 -2.358 27.453 -HGT H262 H H 0.000 -14.824 -1.796 28.232 -HGT O5 O OH1 0.000 -14.704 -3.625 27.280 -HGT HO5 H H 0.000 -14.584 -3.867 26.352 -HGT C10 C CH1 0.000 -15.726 -0.319 25.912 -HGT H10 H H 0.000 -15.621 0.041 24.879 -HGT O2 O OH1 0.000 -17.092 -0.732 26.117 -HGT HO2 H H 0.000 -17.264 -0.825 27.065 +HGT SNN SNN SN SN 4.00 -6.854 1.190 24.662 +HGT O2 O2 O OH1 0 -17.116 -0.641 26.022 +HGT C10 C10 C CH1 0 -15.736 -0.298 25.878 +HGT C23 C23 C CH1 0 -15.408 0.733 26.969 +HGT O4 O4 O OH1 0 -16.234 1.886 26.786 +HGT C25 C25 C CH1 0 -13.927 1.148 26.970 +HGT N2 N2 N N32 0 -13.574 2.008 25.826 +HGT C2 C2 C CH1 0 -14.808 -1.533 25.916 +HGT C26 C26 C CH2 0 -15.124 -2.592 26.959 +HGT O5 O5 O OH1 0 -14.180 -3.657 26.928 +HGT O1 O1 O O2 0 -13.404 -1.154 26.068 +HGT C24 C24 C CH1 0 -13.047 -0.119 27.070 +HGT N1 N1 N N31 0 -11.597 0.231 27.076 +HGT C22 C22 C CH2 0 -10.743 -0.021 25.896 +HGT C21 C21 C CH2 0 -9.473 0.798 25.953 +HGT O3 O3 O OC -1 -8.918 0.970 24.654 +HGT O36 O36 O O -1 -6.110 1.145 26.593 +HGT O35 O35 O O -1 -6.112 -0.743 24.711 +HGT O34 O34 O O -1 -7.290 2.177 22.895 +HGT HO2 HO2 H H 0 -17.391 -1.084 25.360 +HGT H10 H10 H H 0 -15.644 0.138 24.989 +HGT H23 H23 H H 0 -15.628 0.333 27.856 +HGT HO4 HO4 H H 0 -16.215 2.369 27.477 +HGT H25 H25 H H 0 -13.795 1.677 27.788 +HGT HN21 HN21 H H 0 -12.737 2.296 25.887 +HGT HN22 HN22 H H 0 -14.092 2.728 25.790 +HGT H2 H2 H H 0 -14.893 -1.971 25.025 +HGT H261 H261 H H 0 -16.025 -2.959 26.789 +HGT H262 H262 H H 0 -15.124 -2.188 27.861 +HGT HO5 HO5 H H 0 -14.382 -4.229 27.517 +HGT H24 H24 H H 0 -13.182 -0.521 27.971 +HGT HN1 HN1 H H 0 -11.202 -0.098 27.801 +HGT H221 H221 H H 0 -11.226 0.199 25.068 +HGT H222 H222 H H 0 -10.509 -0.973 25.862 +HGT H211 H211 H H 0 -8.826 0.347 26.530 +HGT H212 H212 H H 0 -9.669 1.674 26.343 +HGT H36 H36 H H 0 -6.638 1.589 27.116 +HGT H35 H35 H H 0 -6.757 -1.304 24.575 +HGT H34 H34 H H 0 -7.990 1.820 22.530 loop_ _chem_comp_tree.comp_id @@ -65,95 +66,139 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -HGT O34 n/a SNN START -HGT H34 O34 . . -HGT SNN O34 O3 . -HGT O36 SNN H36 . -HGT H36 O36 . . -HGT O35 SNN H35 . -HGT H35 O35 . . -HGT O3 SNN C21 . -HGT C21 O3 C22 . -HGT H211 C21 . . -HGT H212 C21 . . -HGT C22 C21 N1 . -HGT H221 C22 . . -HGT H222 C22 . . -HGT N1 C22 C24 . -HGT HN1 N1 . . -HGT C24 N1 O1 . -HGT H24 C24 . . -HGT C25 C24 C23 . -HGT H25 C25 . . -HGT N2 C25 HN21 . -HGT HN22 N2 . . -HGT HN21 N2 . . -HGT C23 C25 O4 . -HGT H23 C23 . . -HGT O4 C23 HO4 . -HGT HO4 O4 . . -HGT O1 C24 C2 . -HGT C2 O1 C10 . -HGT H2 C2 . . -HGT C26 C2 O5 . -HGT H261 C26 . . -HGT H262 C26 . . -HGT O5 C26 HO5 . -HGT HO5 O5 . . -HGT C10 C2 O2 . -HGT H10 C10 . . -HGT O2 C10 HO2 . -HGT HO2 O2 . END -HGT C10 C23 . ADD +HGT O34 n/a SNN START +HGT H34 O34 . . +HGT SNN O34 O3 . +HGT O36 SNN H36 . +HGT H36 O36 . . +HGT O35 SNN H35 . +HGT H35 O35 . . +HGT O3 SNN C21 . +HGT C21 O3 C22 . +HGT H211 C21 . . +HGT H212 C21 . . +HGT C22 C21 N1 . +HGT H221 C22 . . +HGT H222 C22 . . +HGT N1 C22 C24 . +HGT HN1 N1 . . +HGT C24 N1 O1 . +HGT H24 C24 . . +HGT C25 C24 C23 . +HGT H25 C25 . . +HGT N2 C25 HN21 . +HGT HN22 N2 . . +HGT HN21 N2 . . +HGT C23 C25 O4 . +HGT H23 C23 . . +HGT O4 C23 HO4 . +HGT HO4 O4 . . +HGT O1 C24 C2 . +HGT C2 O1 C10 . +HGT H2 C2 . . +HGT C26 C2 O5 . +HGT H261 C26 . . +HGT H262 C26 . . +HGT O5 C26 HO5 . +HGT HO5 O5 . . +HGT C10 C2 O2 . +HGT H10 C10 . . +HGT O2 C10 HO2 . +HGT HO2 O2 . END +HGT C10 C23 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +HGT O2 O(C[6]C[6]2H)(H) +HGT C10 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|N<3>} +HGT C23 C[6](C[6]C[6]HN)(C[6]C[6]HO)(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +HGT O4 O(C[6]C[6]2H)(H) +HGT C25 C[6](C[6]C[6]HO)(C[6]O[6]HN)(NHH)(H){1|C<4>,1|H<1>,1|O<2>} +HGT N2 N(C[6]C[6]2H)(H)2 +HGT C2 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +HGT C26 C(C[6]C[6]O[6]H)(OH)(H)2 +HGT O5 O(CC[6]HH)(H) +HGT O1 O[6](C[6]C[6]CH)(C[6]C[6]HN){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +HGT C24 C[6](C[6]C[6]HN)(O[6]C[6])(NCH)(H){1|O<2>,2|C<4>,2|H<1>} +HGT N1 N(C[6]C[6]O[6]H)(CCHH)(H) +HGT C22 C(NC[6]H)(CHHO)(H)2 +HGT C21 C(CHHN)(H)2(O) +HGT O3 O(CCHH) +HGT O36 O(H) +HGT O35 O(H) +HGT O34 O(H) +HGT HO2 H(OC[6]) +HGT H10 H(C[6]C[6]2O) +HGT H23 H(C[6]C[6]2O) +HGT HO4 H(OC[6]) +HGT H25 H(C[6]C[6]2N) +HGT HN21 H(NC[6]H) +HGT HN22 H(NC[6]H) +HGT H2 H(C[6]C[6]O[6]C) +HGT H261 H(CC[6]HO) +HGT H262 H(CC[6]HO) +HGT HO5 H(OC) +HGT H24 H(C[6]C[6]O[6]N) +HGT HN1 H(NC[6]C) +HGT H221 H(CCHN) +HGT H222 H(CCHN) +HGT H211 H(CCHO) +HGT H212 H(CCHO) +HGT H36 H(O) +HGT H35 H(O) +HGT H34 H(O) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGT O2 C10 single 1.432 0.020 1.432 0.020 -HGT HO2 O2 single 0.970 0.012 0.839 0.014 -HGT C10 C23 single 1.524 0.020 1.524 0.020 -HGT C10 C2 single 1.524 0.020 1.524 0.020 -HGT H10 C10 single 1.089 0.010 0.989 0.005 -HGT O4 C23 single 1.432 0.020 1.432 0.020 -HGT C23 C25 single 1.524 0.020 1.524 0.020 -HGT H23 C23 single 1.089 0.010 0.989 0.005 -HGT HO4 O4 single 0.970 0.012 0.839 0.014 -HGT N2 C25 single 1.450 0.020 1.450 0.020 -HGT C25 C24 single 1.524 0.020 1.524 0.020 -HGT H25 C25 single 1.089 0.010 0.989 0.005 -HGT HN21 N2 single 1.036 0.016 0.914 0.007 -HGT HN22 N2 single 1.036 0.016 0.914 0.007 -HGT C26 C2 single 1.524 0.020 1.524 0.020 -HGT C2 O1 single 1.426 0.020 1.426 0.020 -HGT H2 C2 single 1.089 0.010 0.989 0.005 -HGT O5 C26 single 1.432 0.020 1.432 0.020 -HGT H261 C26 single 1.089 0.010 0.989 0.005 -HGT H262 C26 single 1.089 0.010 0.989 0.005 -HGT HO5 O5 single 0.970 0.012 0.839 0.014 -HGT O1 C24 single 1.426 0.020 1.426 0.020 -HGT C24 N1 single 1.450 0.020 1.450 0.020 -HGT H24 C24 single 1.089 0.010 0.989 0.005 -HGT N1 C22 single 1.450 0.020 1.450 0.020 -HGT HN1 N1 single 1.036 0.016 0.914 0.007 -HGT C22 C21 single 1.524 0.020 1.524 0.020 -HGT H221 C22 single 1.089 0.010 0.989 0.005 -HGT H222 C22 single 1.089 0.010 0.989 0.005 -HGT C21 O3 single 1.426 0.020 1.426 0.020 -HGT H211 C21 single 1.089 0.010 0.989 0.005 -HGT H212 C21 single 1.089 0.010 0.989 0.005 -HGT O3 SNN single 2.010 0.020 2.010 0.020 -HGT O36 SNN single 2.109 0.020 2.109 0.020 -HGT O35 SNN single 2.109 0.020 2.109 0.020 -HGT SNN O34 single 2.109 0.020 2.109 0.020 -HGT H36 O36 single 0.970 0.012 0.839 0.014 -HGT H35 O35 single 0.970 0.012 0.839 0.014 -HGT H34 O34 single 0.970 0.012 0.839 0.014 +HGT O3 SNN SING n 2.070 0.04 2.070 0.04 +HGT SNN O36 SING n 2.070 0.04 2.070 0.04 +HGT SNN O35 SING n 2.070 0.04 2.070 0.04 +HGT SNN O34 SING n 2.070 0.04 2.070 0.04 +HGT O2 C10 SINGLE n 1.426 0.0100 1.426 0.0100 +HGT C10 C23 SINGLE n 1.520 0.0137 1.520 0.0137 +HGT C10 C2 SINGLE n 1.527 0.0100 1.527 0.0100 +HGT C23 O4 SINGLE n 1.428 0.0105 1.428 0.0105 +HGT C23 C25 SINGLE n 1.529 0.0100 1.529 0.0100 +HGT C25 N2 SINGLE n 1.469 0.0100 1.469 0.0100 +HGT C25 C24 SINGLE n 1.532 0.0147 1.532 0.0147 +HGT C2 C26 SINGLE n 1.509 0.0100 1.509 0.0100 +HGT C2 O1 SINGLE n 1.439 0.0122 1.439 0.0122 +HGT C26 O5 SINGLE n 1.422 0.0156 1.422 0.0156 +HGT O1 C24 SINGLE n 1.436 0.0200 1.436 0.0200 +HGT C24 N1 SINGLE n 1.471 0.0184 1.471 0.0184 +HGT N1 C22 SINGLE n 1.465 0.0163 1.465 0.0163 +HGT C22 C21 SINGLE n 1.507 0.0200 1.507 0.0200 +HGT C21 O3 SINGLE n 1.421 0.0200 1.421 0.0200 +HGT O2 HO2 SINGLE n 0.972 0.0180 0.840 0.0200 +HGT C10 H10 SINGLE n 1.092 0.0100 0.995 0.0100 +HGT C23 H23 SINGLE n 1.092 0.0100 0.996 0.0168 +HGT O4 HO4 SINGLE n 0.972 0.0180 0.840 0.0200 +HGT C25 H25 SINGLE n 1.092 0.0100 0.983 0.0200 +HGT N2 HN21 SINGLE n 1.018 0.0520 0.886 0.0200 +HGT N2 HN22 SINGLE n 1.018 0.0520 0.886 0.0200 +HGT C2 H2 SINGLE n 1.092 0.0100 0.997 0.0100 +HGT C26 H261 SINGLE n 1.092 0.0100 0.988 0.0153 +HGT C26 H262 SINGLE n 1.092 0.0100 0.988 0.0153 +HGT O5 HO5 SINGLE n 0.972 0.0180 0.846 0.0200 +HGT C24 H24 SINGLE n 1.092 0.0100 0.995 0.0100 +HGT N1 HN1 SINGLE n 1.018 0.0520 0.883 0.0200 +HGT C22 H221 SINGLE n 1.092 0.0100 0.981 0.0200 +HGT C22 H222 SINGLE n 1.092 0.0100 0.981 0.0200 +HGT C21 H211 SINGLE n 1.092 0.0100 0.978 0.0200 +HGT C21 H212 SINGLE n 1.092 0.0100 0.978 0.0200 +HGT O36 H36 SINGLE n 0.972 0.0180 0.866 0.0200 +HGT O35 H35 SINGLE n 0.972 0.0180 0.866 0.0200 +HGT O34 H34 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -162,74 +207,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGT H34 O34 SNN 120.000 3.000 -HGT O34 SNN O36 116.223 3.000 -HGT O34 SNN O35 115.403 3.000 -HGT O34 SNN O3 109.206 3.000 -HGT O36 SNN O35 101.625 3.000 -HGT O36 SNN O3 111.387 3.000 -HGT O35 SNN O3 101.980 3.000 -HGT SNN O36 H36 120.000 3.000 -HGT SNN O35 H35 120.000 3.000 -HGT SNN O3 C21 120.000 3.000 -HGT O3 C21 H211 109.470 3.000 -HGT O3 C21 H212 109.470 3.000 -HGT O3 C21 C22 109.470 3.000 -HGT H211 C21 H212 107.900 3.000 -HGT H211 C21 C22 109.470 3.000 -HGT H212 C21 C22 109.470 3.000 -HGT C21 C22 H221 109.470 3.000 -HGT C21 C22 H222 109.470 3.000 -HGT C21 C22 N1 112.000 3.000 -HGT H221 C22 H222 107.900 3.000 -HGT H221 C22 N1 109.470 3.000 -HGT H222 C22 N1 109.470 3.000 -HGT C22 N1 HN1 118.500 3.000 -HGT C22 N1 C24 120.000 3.000 -HGT HN1 N1 C24 118.500 3.000 -HGT N1 C24 H24 108.550 3.000 -HGT N1 C24 C25 110.000 3.000 -HGT N1 C24 O1 109.500 3.000 -HGT H24 C24 C25 108.340 3.000 -HGT H24 C24 O1 109.470 3.000 -HGT C25 C24 O1 109.470 3.000 -HGT C24 C25 H25 108.340 3.000 -HGT C24 C25 N2 109.470 3.000 -HGT C24 C25 C23 111.000 3.000 -HGT H25 C25 N2 109.470 3.000 -HGT H25 C25 C23 108.340 3.000 -HGT N2 C25 C23 109.470 3.000 -HGT C25 N2 HN22 120.000 3.000 -HGT C25 N2 HN21 120.000 3.000 -HGT HN22 N2 HN21 120.000 3.000 -HGT C25 C23 H23 108.340 3.000 -HGT C25 C23 O4 109.470 3.000 -HGT C25 C23 C10 111.000 3.000 -HGT H23 C23 O4 109.470 3.000 -HGT H23 C23 C10 108.340 3.000 -HGT O4 C23 C10 109.470 3.000 -HGT C23 O4 HO4 109.470 3.000 -HGT C24 O1 C2 111.800 3.000 -HGT O1 C2 H2 109.470 3.000 -HGT O1 C2 C26 109.470 3.000 -HGT O1 C2 C10 109.470 3.000 -HGT H2 C2 C26 108.340 3.000 -HGT H2 C2 C10 108.340 3.000 -HGT C26 C2 C10 111.000 3.000 -HGT C2 C26 H261 109.470 3.000 -HGT C2 C26 H262 109.470 3.000 -HGT C2 C26 O5 109.470 3.000 -HGT H261 C26 H262 107.900 3.000 -HGT H261 C26 O5 109.470 3.000 -HGT H262 C26 O5 109.470 3.000 -HGT C26 O5 HO5 109.470 3.000 -HGT C2 C10 H10 108.340 3.000 -HGT C2 C10 O2 109.470 3.000 -HGT C2 C10 C23 111.000 3.000 -HGT H10 C10 O2 109.470 3.000 -HGT H10 C10 C23 108.340 3.000 -HGT O2 C10 C23 109.470 3.000 -HGT C10 O2 HO2 109.470 3.000 +HGT SNN O3 C21 109.47 5.0 +HGT SNN O36 H36 109.47 5.0 +HGT SNN O35 H35 109.47 5.0 +HGT SNN O34 H34 109.47 5.0 +HGT C10 O2 HO2 109.495 3.00 +HGT O2 C10 C23 109.756 3.00 +HGT O2 C10 C2 109.329 3.00 +HGT O2 C10 H10 109.149 2.76 +HGT C23 C10 C2 109.544 1.60 +HGT C23 C10 H10 109.350 1.50 +HGT C2 C10 H10 109.252 1.51 +HGT C10 C23 O4 110.511 1.99 +HGT C10 C23 C25 110.568 2.42 +HGT C10 C23 H23 108.859 1.50 +HGT O4 C23 C25 109.860 3.00 +HGT O4 C23 H23 109.020 1.50 +HGT C25 C23 H23 109.094 1.50 +HGT C23 O4 HO4 108.037 3.00 +HGT C23 C25 N2 111.315 3.00 +HGT C23 C25 C24 109.660 1.50 +HGT C23 C25 H25 107.281 2.15 +HGT N2 C25 C24 111.791 3.00 +HGT N2 C25 H25 108.041 1.50 +HGT C24 C25 H25 108.757 1.50 +HGT C25 N2 HN21 109.966 3.00 +HGT C25 N2 HN22 109.966 3.00 +HGT HN21 N2 HN22 108.175 3.00 +HGT C10 C2 C26 112.967 2.47 +HGT C10 C2 O1 109.982 1.50 +HGT C10 C2 H2 108.992 1.59 +HGT C26 C2 O1 107.244 1.50 +HGT C26 C2 H2 109.276 1.50 +HGT O1 C2 H2 108.989 1.50 +HGT C2 C26 O5 111.292 3.00 +HGT C2 C26 H261 109.349 1.50 +HGT C2 C26 H262 109.349 1.50 +HGT O5 C26 H261 109.225 1.50 +HGT O5 C26 H262 109.225 1.50 +HGT H261 C26 H262 108.216 1.55 +HGT C26 O5 HO5 109.424 3.00 +HGT C2 O1 C24 112.873 1.50 +HGT C25 C24 O1 110.360 3.00 +HGT C25 C24 N1 111.791 3.00 +HGT C25 C24 H24 109.053 1.81 +HGT O1 C24 N1 110.851 3.00 +HGT O1 C24 H24 109.071 3.00 +HGT N1 C24 H24 107.004 3.00 +HGT C24 N1 C22 114.359 3.00 +HGT C24 N1 HN1 112.146 3.00 +HGT C22 N1 HN1 110.239 3.00 +HGT N1 C22 C21 110.680 1.50 +HGT N1 C22 H221 109.284 3.00 +HGT N1 C22 H222 109.284 3.00 +HGT C21 C22 H221 109.040 1.50 +HGT C21 C22 H222 109.040 1.50 +HGT H221 C22 H222 107.861 1.50 +HGT C22 C21 O3 111.482 1.65 +HGT C22 C21 H211 109.543 1.50 +HGT C22 C21 H212 109.543 1.50 +HGT O3 C21 H211 109.757 1.50 +HGT O3 C21 H212 109.757 1.50 +HGT H211 C21 H212 108.377 1.50 loop_ _chem_comp_tor.comp_id @@ -241,25 +280,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HGT var_1 H34 O34 SNN O3 91.401 20.000 1 -HGT var_2 O34 SNN O36 H36 -54.427 20.000 1 -HGT var_3 O34 SNN O35 H35 -24.606 20.000 1 -HGT var_4 O34 SNN O3 C21 -173.266 20.000 1 -HGT var_5 SNN O3 C21 C22 -178.041 20.000 1 -HGT var_6 O3 C21 C22 N1 -143.646 20.000 3 -HGT var_7 C21 C22 N1 C24 -174.519 20.000 3 -HGT var_8 C22 N1 C24 O1 33.766 20.000 3 -HGT var_9 N1 C24 C25 C23 172.700 20.000 3 -HGT var_10 C24 C25 N2 HN21 -17.720 20.000 1 -HGT var_11 C24 C25 C23 O4 -167.475 20.000 3 -HGT var_12 C25 C23 O4 HO4 -84.367 20.000 1 -HGT var_13 N1 C24 O1 C2 175.286 20.000 1 -HGT var_14 C24 O1 C2 C10 60.688 20.000 1 -HGT var_15 O1 C2 C26 O5 -73.001 20.000 3 -HGT var_16 C2 C26 O5 HO5 -24.622 20.000 1 -HGT var_17 O1 C2 C10 O2 -173.600 20.000 3 -HGT var_18 C2 C10 C23 C25 44.941 20.000 3 -HGT var_19 C2 C10 O2 HO2 78.129 20.000 1 +HGT sp3_sp3_1 C23 C10 O2 HO2 180.000 10.0 3 +HGT sp3_sp3_2 C25 C24 N1 C22 -60.000 10.0 3 +HGT sp3_sp3_3 C21 C22 N1 C24 180.000 10.0 3 +HGT sp3_sp3_4 O3 C21 C22 N1 180.000 10.0 3 +HGT sp3_sp3_5 O2 C10 C23 O4 180.000 10.0 3 +HGT sp3_sp3_6 O2 C10 C2 C26 -60.000 10.0 3 +HGT sp3_sp3_7 C10 C23 O4 HO4 180.000 10.0 3 +HGT sp3_sp3_8 O4 C23 C25 N2 -60.000 10.0 3 +HGT sp3_sp3_9 N1 C24 C25 N2 180.000 10.0 3 +HGT sp3_sp3_10 C23 C25 N2 HN21 180.000 10.0 3 +HGT sp3_sp3_11 C10 C2 C26 O5 180.000 10.0 3 +HGT sp3_sp3_12 C26 C2 O1 C24 60.000 10.0 3 +HGT sp3_sp3_13 C2 C26 O5 HO5 180.000 10.0 3 +HGT sp3_sp3_14 N1 C24 O1 C2 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -269,22 +303,31 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -HGT chir_01 C10 O2 C23 C2 negativ -HGT chir_02 C23 C10 O4 C25 positiv -HGT chir_03 C25 C23 N2 C24 positiv -HGT chir_04 C2 C10 C26 O1 positiv -HGT chir_05 C24 C25 O1 N1 negativ +HGT chir_1 C10 O2 C2 C23 positive +HGT chir_2 C23 O4 C10 C25 negative +HGT chir_3 C25 N2 C24 C23 positive +HGT chir_4 C2 O1 C10 C26 positive +HGT chir_5 C24 O1 N1 C25 negative +HGT chir_6 N1 C24 C22 HN1 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +HGT ring-1 C10 NO +HGT ring-1 C23 NO +HGT ring-1 C25 NO +HGT ring-1 C2 NO +HGT ring-1 O1 NO +HGT ring-1 C24 NO loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -HGT plan-1 N2 0.020 -HGT plan-1 C25 0.020 -HGT plan-1 HN21 0.020 -HGT plan-1 HN22 0.020 -HGT plan-2 N1 0.020 -HGT plan-2 C24 0.020 -HGT plan-2 C22 0.020 -HGT plan-2 HN1 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGT acedrg 300 "dictionary generator" +HGT acedrg_database 12 "data source" +HGT rdkit 2019.09.1 "Chemoinformatics tool" +HGT servalcat 0.4.88 'optimization tool' diff --git a/p/PC3.cif b/p/PC3.cif index e4c31716b9..3e9927fe67 100644 --- a/p/PC3.cif +++ b/p/PC3.cif @@ -7,99 +7,100 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PC3 PC3 'COPROPORPHYRIN I CONTAINING CO(III) ' NON-POLYMER 81 49 . +PC3 PC3 "COPROPORPHYRIN I CONTAINING CO(III)" NON-POLYMER 80 48 . data_comp_PC3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PC3 O6 O OC -0.500 0.000 0.000 0.000 -PC3 C24 C C 0.000 0.194 1.235 0.054 -PC3 O5 O OC -0.500 -0.339 2.034 -0.747 -PC3 C17 C CH2 0.000 0.920 1.840 1.262 -PC3 H171 H H 0.000 1.426 2.731 0.885 -PC3 H172 H H 0.000 1.664 1.098 1.559 -PC3 C16 C CH2 0.000 0.041 2.222 2.497 -PC3 H161 H H 0.000 0.715 2.637 3.249 -PC3 H162 H H 0.000 -0.396 1.295 2.873 -PC3 C6 C CR5 0.000 -1.085 3.238 2.194 -PC3 C7 C CR5 0.000 -1.081 4.673 2.397 -PC3 C10 C CH3 0.000 -0.033 5.484 3.158 -PC3 H103 H H 0.000 0.400 4.885 3.919 -PC3 H102 H H 0.000 0.727 5.803 2.491 -PC3 H101 H H 0.000 -0.490 6.333 3.600 -PC3 C8A C CR5 0.000 -2.165 5.146 1.593 -PC3 CD C C1 0.000 -2.510 6.543 1.417 -PC3 HD H H 0.000 -1.851 7.243 1.904 -PC3 C2C C CR5 0.000 -3.609 7.138 0.684 -PC3 N2B N NR5 0.000 -4.470 6.345 -0.064 -PC3 C C CR5 0.000 -3.926 8.550 0.662 -PC3 C14 C CH2 0.000 -3.432 9.746 1.515 -PC3 H141 H H 0.000 -4.262 10.451 1.454 -PC3 H142 H H 0.000 -2.588 10.128 0.937 -PC3 C15 C CH2 0.000 -3.008 9.569 2.997 -PC3 H151 H H 0.000 -2.837 10.587 3.352 -PC3 H152 H H 0.000 -2.056 9.038 2.944 -PC3 C21 C C 0.000 -3.943 8.844 3.959 -PC3 O2 O OC -0.500 -4.294 7.678 3.671 -PC3 O1 O OC -0.500 -4.217 9.375 5.058 -PC3 N8B N NR5 0.000 -2.877 4.138 0.966 -PC3 CO3 CO CO 0.000 -4.487 4.269 -0.320 -PC3 N4B N NR5 0.000 -6.113 4.399 -1.582 -PC3 C4C C CR5 0.000 -7.448 4.379 -1.236 -PC3 CA C C1 0.000 -7.881 4.300 0.148 -PC3 HA H H 0.000 -8.948 4.348 0.290 -PC3 C2A C CR5 0.000 -7.114 4.168 1.368 -PC3 C1 C CR5 0.000 -7.686 4.044 2.673 -PC3 C9 C CH3 0.000 -9.162 3.920 3.060 -PC3 H93 H H 0.000 -9.767 4.384 2.322 -PC3 H92 H H 0.000 -9.429 2.896 3.135 -PC3 H91 H H 0.000 -9.329 4.392 3.995 -PC3 C8C C CR5 0.000 -2.258 2.998 1.423 -PC3 CC C C1 0.000 -2.781 1.680 1.129 -PC3 HC H H 0.000 -2.295 0.869 1.646 -PC3 C6A C CR5 0.000 -3.845 1.294 0.255 -PC3 C5 C CR5 0.000 -4.191 -0.045 0.007 -PC3 C11 C CH3 0.000 -3.475 -1.249 0.580 -PC3 H113 H H 0.000 -3.639 -2.090 -0.044 -PC3 H112 H H 0.000 -2.435 -1.050 0.637 -PC3 H111 H H 0.000 -3.847 -1.454 1.551 -PC3 C4 C CR5 0.000 -5.254 0.026 -0.959 -PC3 C18 C CH2 0.000 -5.853 -1.124 -1.749 -PC3 H181 H H 0.000 -6.794 -0.827 -2.216 -PC3 H182 H H 0.000 -6.024 -1.990 -1.106 -PC3 C19 C CH2 0.000 -4.826 -1.488 -2.842 -PC3 H192 H H 0.000 -5.317 -2.168 -3.541 -PC3 H191 H H 0.000 -3.997 -2.005 -2.355 -PC3 C23 C C 0.000 -4.298 -0.277 -3.596 -PC3 O4 O OC -0.500 -4.331 0.839 -3.032 -PC3 O23 O OC -0.500 -3.915 -0.406 -4.780 -PC3 N6B N NR5 0.000 -4.613 2.215 -0.415 -PC3 C6C C CR5 0.000 -5.464 1.421 -1.149 -PC3 CB C C1 0.000 -6.464 1.988 -2.022 -PC3 HB H H 0.000 -7.021 1.282 -2.616 -PC3 C4A C CR5 0.000 -6.821 3.387 -2.205 -PC3 C3 C CR5 0.000 -7.903 3.848 -3.013 -PC3 C8 C CH3 0.000 -8.913 3.023 -3.812 -PC3 H83 H H 0.000 -8.472 2.104 -4.107 -PC3 H82 H H 0.000 -9.767 2.824 -3.214 -PC3 H81 H H 0.000 -9.211 3.561 -4.677 -PC3 C2 C CR5 0.000 -7.920 5.284 -2.810 -PC3 C12 C CH2 0.000 -9.052 6.271 -3.179 -PC3 H121 H H 0.000 -9.530 5.873 -4.077 -PC3 H122 H H 0.000 -8.569 7.221 -3.417 -PC3 CX5 C CH2 0.000 -10.130 6.496 -2.070 -PC3 H221 H H 0.000 -10.657 5.544 -1.976 -PC3 H222 H H 0.000 -10.811 7.250 -2.471 -PC3 C22 C C 0.000 -9.625 6.942 -0.692 -PC3 O3 O OC -0.500 -9.523 8.160 -0.430 -PC3 O22 O OC -0.500 -9.171 6.049 0.058 +PC3 CO3 CO3 CO CO 4.00 -0.632 5.523 -0.513 +PC3 C C C CR5 0 -1.360 9.130 1.641 +PC3 C1 C1 C CR5 0 -2.615 8.591 1.690 +PC3 C2A C2A C CR5 0 -2.582 7.412 0.980 +PC3 N2B N2B N NRD5 -1 -1.328 7.218 0.486 +PC3 C2C C2C C CR5 0 -0.574 8.269 0.898 +PC3 CA CA C C1 0 -3.635 6.514 0.746 +PC3 C4C C4C C CR5 0 -3.657 5.284 0.073 +PC3 C2 C2 C CR5 0 -4.755 4.482 -0.182 +PC3 C3 C3 C CR5 0 -4.299 3.376 -0.844 +PC3 C4A C4A C CR5 0 -2.937 3.513 -0.984 +PC3 N4B N4B N NRD5 -1 -2.540 4.681 -0.411 +PC3 CB CB C C1 0 -2.039 2.617 -1.583 +PC3 C6C C6C C CR5 0 -0.662 2.726 -1.824 +PC3 C4 C4 C CR5 0 0.178 1.773 -2.374 +PC3 C5 C5 C CR5 0 1.426 2.328 -2.438 +PC3 C6A C6A C CR5 0 1.337 3.599 -1.921 +PC3 N6B N6B N NRD5 -1 0.052 3.850 -1.555 +PC3 CC CC C C1 0 2.366 4.544 -1.794 +PC3 C8C C8C C CR5 0 2.365 5.822 -1.217 +PC3 C6 C6 C CR5 0 3.408 6.731 -1.172 +PC3 C7 C7 C CR5 0 2.950 7.831 -0.501 +PC3 C8A C8A C CR5 0 1.646 7.583 -0.144 +PC3 N8B N8B N NRD5 -1 1.287 6.344 -0.575 +PC3 CD CD C C1 0 0.783 8.420 0.577 +PC3 C8 C8 C CH3 0 -5.151 2.230 -1.330 +PC3 C9 C9 C CH3 0 -3.799 9.189 2.409 +PC3 C10 C10 C CH3 0 3.742 9.083 -0.220 +PC3 C11 C11 C CH3 0 2.668 1.648 -2.957 +PC3 C12 C12 C CH2 0 -6.188 4.774 0.191 +PC3 CX5 CX5 C CH2 0 -6.635 4.187 1.528 +PC3 C14 C14 C CH2 0 -0.901 10.414 2.287 +PC3 C15 C15 C CH2 0 -0.200 10.231 3.631 +PC3 C16 C16 C CH2 0 4.784 6.555 -1.764 +PC3 C17 C17 C CH2 0 4.939 7.077 -3.190 +PC3 C18 C18 C CH2 0 -0.207 0.383 -2.817 +PC3 C19 C19 C CH2 0 -0.587 0.265 -4.292 +PC3 C21 C21 C C 0 -1.102 9.784 4.778 +PC3 O1 O1 O O 0 -1.521 10.655 5.570 +PC3 O2 O2 O OC -1 -1.376 8.569 4.867 +PC3 C22 C22 C C 0 -6.001 4.829 2.758 +PC3 O3 O3 O O 0 -6.470 5.916 3.157 +PC3 O22 O22 O OC -1 -5.046 4.237 3.304 +PC3 C23 C23 C C 0 -1.930 0.887 -4.663 +PC3 O23 O23 O OC -1 -2.944 0.158 -4.626 +PC3 O4 O4 O O 0 -1.948 2.094 -4.984 +PC3 C24 C24 C C 0 4.205 6.270 -4.258 +PC3 O5 O5 O O 0 3.078 6.668 -4.620 +PC3 O6 O6 O OC -1 4.769 5.254 -4.715 +PC3 HA HA H H 0 -4.466 6.770 1.116 +PC3 HB HB H H 0 -2.423 1.802 -1.869 +PC3 HC HC H H 0 3.196 4.279 -2.160 +PC3 HD HD H H 0 1.183 9.205 0.919 +PC3 H81 H81 H H 0 -4.696 1.750 -2.039 +PC3 H82 H82 H H 0 -5.992 2.564 -1.678 +PC3 H83 H83 H H 0 -5.327 1.621 -0.594 +PC3 H91 H91 H H 0 -4.625 8.807 2.075 +PC3 H92 H92 H H 0 -3.825 10.148 2.264 +PC3 H93 H93 H H 0 -3.725 9.010 3.360 +PC3 H101 H101 H H 0 3.145 9.842 -0.126 +PC3 H102 H102 H H 0 4.355 9.263 -0.951 +PC3 H103 H103 H H 0 4.248 8.970 0.602 +PC3 H111 H111 H H 0 3.276 2.304 -3.330 +PC3 H112 H112 H H 0 2.436 1.013 -3.653 +PC3 H113 H113 H H 0 3.109 1.179 -2.230 +PC3 H121 H121 H H 0 -6.787 4.442 -0.512 +PC3 H122 H122 H H 0 -6.326 5.746 0.218 +PC3 H221 H221 H H 0 -6.426 3.224 1.535 +PC3 H222 H222 H H 0 -7.614 4.275 1.599 +PC3 H141 H141 H H 0 -1.664 11.018 2.411 +PC3 H142 H142 H H 0 -0.286 10.878 1.678 +PC3 H151 H151 H H 0 0.224 11.084 3.883 +PC3 H152 H152 H H 0 0.518 9.567 3.524 +PC3 H161 H161 H H 0 5.024 5.603 -1.754 +PC3 H162 H162 H H 0 5.447 7.002 -1.194 +PC3 H171 H171 H H 0 5.897 7.095 -3.417 +PC3 H172 H172 H H 0 4.613 8.006 -3.223 +PC3 H181 H181 H H 0 -0.961 0.065 -2.276 +PC3 H182 H182 H H 0 0.533 -0.236 -2.635 +PC3 H192 H192 H H 0 -0.606 -0.689 -4.536 +PC3 H191 H191 H H 0 0.115 0.694 -4.833 loop_ _chem_comp_tree.comp_id @@ -107,193 +108,279 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PC3 O6 n/a C24 START -PC3 C24 O6 C17 . -PC3 O5 C24 . . -PC3 C17 C24 C16 . -PC3 H171 C17 . . -PC3 H172 C17 . . -PC3 C16 C17 C6 . -PC3 H161 C16 . . -PC3 H162 C16 . . -PC3 C6 C16 C7 . -PC3 C7 C6 C8A . -PC3 C10 C7 H101 . -PC3 H103 C10 . . -PC3 H102 C10 . . -PC3 H101 C10 . . -PC3 C8A C7 N8B . -PC3 CD C8A C2C . -PC3 HD CD . . -PC3 C2C CD C . -PC3 N2B C2C . . -PC3 C C2C C14 . -PC3 C14 C C15 . -PC3 H141 C14 . . -PC3 H142 C14 . . -PC3 C15 C14 C21 . -PC3 H151 C15 . . -PC3 H152 C15 . . -PC3 C21 C15 O1 . -PC3 O2 C21 . . -PC3 O1 C21 . . -PC3 N8B C8A C8C . -PC3 CO3 N8B N4B . -PC3 N4B CO3 C4C . -PC3 C4C N4B CA . -PC3 CA C4C C2A . -PC3 HA CA . . -PC3 C2A CA C1 . -PC3 C1 C2A C9 . -PC3 C9 C1 H91 . -PC3 H93 C9 . . -PC3 H92 C9 . . -PC3 H91 C9 . . -PC3 C8C N8B CC . -PC3 CC C8C C6A . -PC3 HC CC . . -PC3 C6A CC N6B . -PC3 C5 C6A C4 . -PC3 C11 C5 H111 . -PC3 H113 C11 . . -PC3 H112 C11 . . -PC3 H111 C11 . . -PC3 C4 C5 C18 . -PC3 C18 C4 C19 . -PC3 H181 C18 . . -PC3 H182 C18 . . -PC3 C19 C18 C23 . -PC3 H192 C19 . . -PC3 H191 C19 . . -PC3 C23 C19 O23 . -PC3 O4 C23 . . -PC3 O23 C23 . . -PC3 N6B C6A C6C . -PC3 C6C N6B CB . -PC3 CB C6C C4A . -PC3 HB CB . . -PC3 C4A CB C3 . -PC3 C3 C4A C2 . -PC3 C8 C3 H81 . -PC3 H83 C8 . . -PC3 H82 C8 . . -PC3 H81 C8 . . -PC3 C2 C3 C12 . -PC3 C12 C2 CX5 . -PC3 H121 C12 . . -PC3 H122 C12 . . -PC3 CX5 C12 C22 . -PC3 H221 CX5 . . -PC3 H222 CX5 . . -PC3 C22 CX5 O22 . -PC3 O3 C22 . . -PC3 O22 C22 . END -PC3 CO3 N2B . ADD -PC3 CO3 N6B . ADD -PC3 C C1 . ADD -PC3 C2A N2B . ADD -PC3 C4C C2 . ADD -PC3 C4A N4B . ADD -PC3 C6C C4 . ADD -PC3 C8C C6 . ADD +PC3 O6 n/a C24 START +PC3 C24 O6 C17 . +PC3 O5 C24 . . +PC3 C17 C24 C16 . +PC3 H171 C17 . . +PC3 H172 C17 . . +PC3 C16 C17 C6 . +PC3 H161 C16 . . +PC3 H162 C16 . . +PC3 C6 C16 C7 . +PC3 C7 C6 C8A . +PC3 C10 C7 H101 . +PC3 H103 C10 . . +PC3 H102 C10 . . +PC3 H101 C10 . . +PC3 C8A C7 N8B . +PC3 CD C8A C2C . +PC3 HD CD . . +PC3 C2C CD C . +PC3 N2B C2C . . +PC3 C C2C C14 . +PC3 C14 C C15 . +PC3 H141 C14 . . +PC3 H142 C14 . . +PC3 C15 C14 C21 . +PC3 H151 C15 . . +PC3 H152 C15 . . +PC3 C21 C15 O1 . +PC3 O2 C21 . . +PC3 O1 C21 . . +PC3 N8B C8A C8C . +PC3 CO3 N8B N4B . +PC3 N4B CO3 C4C . +PC3 C4C N4B CA . +PC3 CA C4C C2A . +PC3 HA CA . . +PC3 C2A CA C1 . +PC3 C1 C2A C9 . +PC3 C9 C1 H91 . +PC3 H93 C9 . . +PC3 H92 C9 . . +PC3 H91 C9 . . +PC3 C8C N8B CC . +PC3 CC C8C C6A . +PC3 HC CC . . +PC3 C6A CC N6B . +PC3 C5 C6A C4 . +PC3 C11 C5 H111 . +PC3 H113 C11 . . +PC3 H112 C11 . . +PC3 H111 C11 . . +PC3 C4 C5 C18 . +PC3 C18 C4 C19 . +PC3 H181 C18 . . +PC3 H182 C18 . . +PC3 C19 C18 C23 . +PC3 H192 C19 . . +PC3 H191 C19 . . +PC3 C23 C19 O23 . +PC3 O4 C23 . . +PC3 O23 C23 . . +PC3 N6B C6A C6C . +PC3 C6C N6B CB . +PC3 CB C6C C4A . +PC3 HB CB . . +PC3 C4A CB C3 . +PC3 C3 C4A C2 . +PC3 C8 C3 H81 . +PC3 H83 C8 . . +PC3 H82 C8 . . +PC3 H81 C8 . . +PC3 C2 C3 C12 . +PC3 C12 C2 CX5 . +PC3 H121 C12 . . +PC3 H122 C12 . . +PC3 CX5 C12 C22 . +PC3 H221 CX5 . . +PC3 H222 CX5 . . +PC3 C22 CX5 O22 . +PC3 O3 C22 . . +PC3 O22 C22 . END +PC3 CO3 N2B . ADD +PC3 CO3 N6B . ADD +PC3 C C1 . ADD +PC3 C2A N2B . ADD +PC3 C4C C2 . ADD +PC3 C4A N4B . ADD +PC3 C6C C4 . ADD +PC3 C8C C6 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PC3 C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PC3 C1 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PC3 C2A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 N2B N[5a](C[5a]C[5a]C)2{2|C<4>} +PC3 C2C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 CA C(C[5a]C[5a]N[5a])2(H) +PC3 C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 C2 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PC3 C3 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PC3 C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 N4B N[5a](C[5a]C[5a]C)2{2|C<4>} +PC3 CB C(C[5a]C[5a]N[5a])2(H) +PC3 C6C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 C4 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PC3 C5 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PC3 C6A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 N6B N[5a](C[5a]C[5a]C)2{2|C<4>} +PC3 CC C(C[5a]C[5a]N[5a])2(H) +PC3 C8C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 C6 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +PC3 C7 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +PC3 C8A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +PC3 N8B N[5a](C[5a]C[5a]C)2{2|C<4>} +PC3 CD C(C[5a]C[5a]N[5a])2(H) +PC3 C8 C(C[5a]C[5a]2)(H)3 +PC3 C9 C(C[5a]C[5a]2)(H)3 +PC3 C10 C(C[5a]C[5a]2)(H)3 +PC3 C11 C(C[5a]C[5a]2)(H)3 +PC3 C12 C(C[5a]C[5a]2)(CCHH)(H)2 +PC3 CX5 C(CC[5a]HH)(COO)(H)2 +PC3 C14 C(C[5a]C[5a]2)(CCHH)(H)2 +PC3 C15 C(CC[5a]HH)(COO)(H)2 +PC3 C16 C(C[5a]C[5a]2)(CCHH)(H)2 +PC3 C17 C(CC[5a]HH)(COO)(H)2 +PC3 C18 C(C[5a]C[5a]2)(CCHH)(H)2 +PC3 C19 C(CC[5a]HH)(COO)(H)2 +PC3 C21 C(CCHH)(O)2 +PC3 O1 O(CCO) +PC3 O2 O(CCO) +PC3 C22 C(CCHH)(O)2 +PC3 O3 O(CCO) +PC3 O22 O(CCO) +PC3 C23 C(CCHH)(O)2 +PC3 O23 O(CCO) +PC3 O4 O(CCO) +PC3 C24 C(CCHH)(O)2 +PC3 O5 O(CCO) +PC3 O6 O(CCO) +PC3 HA H(CC[5a]2) +PC3 HB H(CC[5a]2) +PC3 HC H(CC[5a]2) +PC3 HD H(CC[5a]2) +PC3 H81 H(CC[5a]HH) +PC3 H82 H(CC[5a]HH) +PC3 H83 H(CC[5a]HH) +PC3 H91 H(CC[5a]HH) +PC3 H92 H(CC[5a]HH) +PC3 H93 H(CC[5a]HH) +PC3 H101 H(CC[5a]HH) +PC3 H102 H(CC[5a]HH) +PC3 H103 H(CC[5a]HH) +PC3 H111 H(CC[5a]HH) +PC3 H112 H(CC[5a]HH) +PC3 H113 H(CC[5a]HH) +PC3 H121 H(CC[5a]CH) +PC3 H122 H(CC[5a]CH) +PC3 H221 H(CCCH) +PC3 H222 H(CCCH) +PC3 H141 H(CC[5a]CH) +PC3 H142 H(CC[5a]CH) +PC3 H151 H(CCCH) +PC3 H152 H(CCCH) +PC3 H161 H(CC[5a]CH) +PC3 H162 H(CC[5a]CH) +PC3 H171 H(CCCH) +PC3 H172 H(CCCH) +PC3 H181 H(CC[5a]CH) +PC3 H182 H(CC[5a]CH) +PC3 H192 H(CCCH) +PC3 H191 H(CCCH) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PC3 CO3 N2B single 1.890 0.020 1.890 0.020 -PC3 N4B CO3 single 1.890 0.020 1.890 0.020 -PC3 CO3 N6B single 1.890 0.020 1.890 0.020 -PC3 CO3 N8B single 1.890 0.020 1.890 0.020 -PC3 C C1 double 1.490 0.020 1.490 0.020 -PC3 C C2C single 1.490 0.020 1.490 0.020 -PC3 C14 C single 1.510 0.020 1.510 0.020 -PC3 C1 C2A single 1.490 0.020 1.490 0.020 -PC3 C9 C1 single 1.506 0.020 1.506 0.020 -PC3 C2A N2B single 1.337 0.020 1.337 0.020 -PC3 C2A CA double 1.483 0.020 1.483 0.020 -PC3 N2B C2C single 1.337 0.020 1.337 0.020 -PC3 C2C CD double 1.483 0.020 1.483 0.020 -PC3 CA C4C single 1.483 0.020 1.483 0.020 -PC3 HA CA single 1.082 0.013 0.975 0.010 -PC3 C4C C2 double 1.490 0.020 1.490 0.020 -PC3 C4C N4B single 1.337 0.020 1.337 0.020 -PC3 C2 C3 single 1.490 0.020 1.490 0.020 -PC3 C12 C2 single 1.510 0.020 1.510 0.020 -PC3 C3 C4A double 1.490 0.020 1.490 0.020 -PC3 C8 C3 single 1.506 0.020 1.506 0.020 -PC3 C4A N4B single 1.337 0.020 1.337 0.020 -PC3 C4A CB single 1.483 0.020 1.483 0.020 -PC3 CB C6C double 1.483 0.020 1.483 0.020 -PC3 HB CB single 1.082 0.013 0.975 0.010 -PC3 C6C C4 single 1.490 0.020 1.490 0.020 -PC3 C6C N6B single 1.337 0.020 1.337 0.020 -PC3 C4 C5 double 1.490 0.020 1.490 0.020 -PC3 C18 C4 single 1.510 0.020 1.510 0.020 -PC3 C5 C6A single 1.490 0.020 1.490 0.020 -PC3 C11 C5 single 1.506 0.020 1.506 0.020 -PC3 N6B C6A single 1.337 0.020 1.337 0.020 -PC3 C6A CC double 1.483 0.020 1.483 0.020 -PC3 CC C8C single 1.483 0.020 1.483 0.020 -PC3 HC CC single 1.082 0.013 0.975 0.010 -PC3 C8C C6 double 1.490 0.020 1.490 0.020 -PC3 C8C N8B single 1.337 0.020 1.337 0.020 -PC3 C7 C6 single 1.490 0.020 1.490 0.020 -PC3 C6 C16 single 1.510 0.020 1.510 0.020 -PC3 C8A C7 double 1.490 0.020 1.490 0.020 -PC3 C10 C7 single 1.506 0.020 1.506 0.020 -PC3 N8B C8A single 1.337 0.020 1.337 0.020 -PC3 CD C8A single 1.483 0.020 1.483 0.020 -PC3 HD CD single 1.082 0.013 0.975 0.010 -PC3 H81 C8 single 1.089 0.010 0.989 0.005 -PC3 H82 C8 single 1.089 0.010 0.989 0.005 -PC3 H83 C8 single 1.089 0.010 0.989 0.005 -PC3 H91 C9 single 1.089 0.010 0.989 0.005 -PC3 H92 C9 single 1.089 0.010 0.989 0.005 -PC3 H93 C9 single 1.089 0.010 0.989 0.005 -PC3 H101 C10 single 1.089 0.010 0.989 0.005 -PC3 H102 C10 single 1.089 0.010 0.989 0.005 -PC3 H103 C10 single 1.089 0.010 0.989 0.005 -PC3 H111 C11 single 1.089 0.010 0.989 0.005 -PC3 H112 C11 single 1.089 0.010 0.989 0.005 -PC3 H113 C11 single 1.089 0.010 0.989 0.005 -PC3 CX5 C12 single 1.524 0.020 1.524 0.020 -PC3 H121 C12 single 1.089 0.010 0.989 0.005 -PC3 H122 C12 single 1.089 0.010 0.989 0.005 -PC3 C22 CX5 single 1.510 0.020 1.510 0.020 -PC3 H221 CX5 single 1.089 0.010 0.989 0.005 -PC3 H222 CX5 single 1.089 0.010 0.989 0.005 -PC3 C15 C14 single 1.524 0.020 1.524 0.020 -PC3 H141 C14 single 1.089 0.010 0.989 0.005 -PC3 H142 C14 single 1.089 0.010 0.989 0.005 -PC3 C21 C15 single 1.510 0.020 1.510 0.020 -PC3 H151 C15 single 1.089 0.010 0.989 0.005 -PC3 H152 C15 single 1.089 0.010 0.989 0.005 -PC3 C16 C17 single 1.524 0.020 1.524 0.020 -PC3 H161 C16 single 1.089 0.010 0.989 0.005 -PC3 H162 C16 single 1.089 0.010 0.989 0.005 -PC3 C17 C24 single 1.510 0.020 1.510 0.020 -PC3 H171 C17 single 1.089 0.010 0.989 0.005 -PC3 H172 C17 single 1.089 0.010 0.989 0.005 -PC3 C19 C18 single 1.524 0.020 1.524 0.020 -PC3 H181 C18 single 1.089 0.010 0.989 0.005 -PC3 H182 C18 single 1.089 0.010 0.989 0.005 -PC3 C23 C19 single 1.510 0.020 1.510 0.020 -PC3 H192 C19 single 1.089 0.010 0.989 0.005 -PC3 H191 C19 single 1.089 0.010 0.989 0.005 -PC3 O1 C21 deloc 1.250 0.020 1.250 0.020 -PC3 O2 C21 deloc 1.250 0.020 1.250 0.020 -PC3 O3 C22 deloc 1.250 0.020 1.250 0.020 -PC3 O22 C22 deloc 1.250 0.020 1.250 0.020 -PC3 O23 C23 deloc 1.250 0.020 1.250 0.020 -PC3 O4 C23 deloc 1.250 0.020 1.250 0.020 -PC3 O5 C24 deloc 1.250 0.020 1.250 0.020 -PC3 C24 O6 deloc 1.250 0.020 1.250 0.020 +PC3 CO3 N2B SING n 2.040 0.04 2.040 0.04 +PC3 CO3 N4B SING n 2.040 0.04 2.040 0.04 +PC3 CO3 N6B SING n 2.040 0.04 2.040 0.04 +PC3 CO3 N8B SING n 2.040 0.04 2.040 0.04 +PC3 C C1 DOUBLE y 1.361 0.0149 1.361 0.0149 +PC3 C C2C SINGLE y 1.374 0.0147 1.374 0.0147 +PC3 C C14 SINGLE n 1.502 0.0100 1.502 0.0100 +PC3 C1 C2A SINGLE y 1.361 0.0165 1.361 0.0165 +PC3 C1 C9 SINGLE n 1.501 0.0106 1.501 0.0106 +PC3 C2A N2B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C2A CA DOUBLE n 1.393 0.0200 1.393 0.0200 +PC3 N2B C2C SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C2C CD DOUBLE n 1.393 0.0200 1.393 0.0200 +PC3 CA C4C SINGLE n 1.393 0.0200 1.393 0.0200 +PC3 C4C C2 DOUBLE y 1.374 0.0147 1.374 0.0147 +PC3 C4C N4B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C2 C3 SINGLE y 1.361 0.0149 1.361 0.0149 +PC3 C2 C12 SINGLE n 1.502 0.0100 1.502 0.0100 +PC3 C3 C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +PC3 C3 C8 SINGLE n 1.501 0.0106 1.501 0.0106 +PC3 C4A N4B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C4A CB SINGLE n 1.393 0.0200 1.393 0.0200 +PC3 CB C6C DOUBLE n 1.393 0.0200 1.393 0.0200 +PC3 C6C C4 SINGLE y 1.374 0.0147 1.374 0.0147 +PC3 C6C N6B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C4 C5 DOUBLE y 1.361 0.0149 1.361 0.0149 +PC3 C4 C18 SINGLE n 1.502 0.0100 1.502 0.0100 +PC3 C5 C6A SINGLE y 1.361 0.0165 1.361 0.0165 +PC3 C5 C11 SINGLE n 1.501 0.0106 1.501 0.0106 +PC3 C6A N6B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C6A CC DOUBLE n 1.393 0.0200 1.393 0.0200 +PC3 CC C8C SINGLE n 1.393 0.0200 1.393 0.0200 +PC3 C8C C6 DOUBLE y 1.374 0.0147 1.374 0.0147 +PC3 C8C N8B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C6 C7 SINGLE y 1.361 0.0149 1.361 0.0149 +PC3 C6 C16 SINGLE n 1.502 0.0100 1.502 0.0100 +PC3 C7 C8A DOUBLE y 1.361 0.0165 1.361 0.0165 +PC3 C7 C10 SINGLE n 1.501 0.0106 1.501 0.0106 +PC3 C8A N8B SINGLE y 1.350 0.0200 1.350 0.0200 +PC3 C8A CD SINGLE n 1.393 0.0200 1.393 0.0200 +PC3 C12 CX5 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 CX5 C22 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C14 C15 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C15 C21 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C16 C17 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C17 C24 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C18 C19 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C19 C23 SINGLE n 1.526 0.0100 1.526 0.0100 +PC3 C21 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 +PC3 C21 O2 SINGLE n 1.249 0.0161 1.249 0.0161 +PC3 C22 O3 DOUBLE n 1.249 0.0161 1.249 0.0161 +PC3 C22 O22 SINGLE n 1.249 0.0161 1.249 0.0161 +PC3 C23 O23 SINGLE n 1.249 0.0161 1.249 0.0161 +PC3 C23 O4 DOUBLE n 1.249 0.0161 1.249 0.0161 +PC3 C24 O5 DOUBLE n 1.249 0.0161 1.249 0.0161 +PC3 C24 O6 SINGLE n 1.249 0.0161 1.249 0.0161 +PC3 CA HA SINGLE n 1.085 0.0150 0.948 0.0107 +PC3 CB HB SINGLE n 1.085 0.0150 0.948 0.0107 +PC3 CC HC SINGLE n 1.085 0.0150 0.948 0.0107 +PC3 CD HD SINGLE n 1.085 0.0150 0.948 0.0107 +PC3 C8 H81 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C8 H82 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C8 H83 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C9 H91 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C9 H92 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C9 H93 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C10 H101 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C10 H102 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C10 H103 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C11 H111 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C11 H112 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C11 H113 SINGLE n 1.092 0.0100 0.971 0.0135 +PC3 C12 H121 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C12 H122 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 CX5 H221 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 CX5 H222 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C14 H141 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C14 H142 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C15 H151 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C15 H152 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C16 H161 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C16 H162 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C17 H171 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C17 H172 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C18 H181 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C18 H182 SINGLE n 1.092 0.0100 0.983 0.0149 +PC3 C19 H192 SINGLE n 1.092 0.0100 0.985 0.0125 +PC3 C19 H191 SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -302,168 +389,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PC3 O6 C24 O5 123.000 3.000 -PC3 O6 C24 C17 118.500 3.000 -PC3 O5 C24 C17 118.500 3.000 -PC3 C24 C17 H171 109.470 3.000 -PC3 C24 C17 H172 109.470 3.000 -PC3 C24 C17 C16 109.470 3.000 -PC3 H171 C17 H172 107.900 3.000 -PC3 H171 C17 C16 109.470 3.000 -PC3 H172 C17 C16 109.470 3.000 -PC3 C17 C16 H161 109.470 3.000 -PC3 C17 C16 H162 109.470 3.000 -PC3 C17 C16 C6 109.470 3.000 -PC3 H161 C16 H162 107.900 3.000 -PC3 H161 C16 C6 109.470 3.000 -PC3 H162 C16 C6 109.470 3.000 -PC3 C16 C6 C7 126.000 3.000 -PC3 C16 C6 C8C 126.000 3.000 -PC3 C7 C6 C8C 108.000 3.000 -PC3 C6 C7 C10 126.000 3.000 -PC3 C6 C7 C8A 108.000 3.000 -PC3 C10 C7 C8A 126.000 3.000 -PC3 C7 C10 H103 109.470 3.000 -PC3 C7 C10 H102 109.470 3.000 -PC3 C7 C10 H101 109.470 3.000 -PC3 H103 C10 H102 109.470 3.000 -PC3 H103 C10 H101 109.470 3.000 -PC3 H102 C10 H101 109.470 3.000 -PC3 C7 C8A CD 117.000 3.000 -PC3 C7 C8A N8B 108.000 3.000 -PC3 CD C8A N8B 108.000 3.000 -PC3 C8A CD HD 120.000 3.000 -PC3 C8A CD C2C 120.000 3.000 -PC3 HD CD C2C 120.000 3.000 -PC3 CD C2C N2B 108.000 3.000 -PC3 CD C2C C 117.000 3.000 -PC3 N2B C2C C 108.000 3.000 -PC3 C2C N2B CO3 126.000 3.000 -PC3 C2C N2B C2A 108.000 3.000 -PC3 CO3 N2B C2A 126.000 3.000 -PC3 C2C C C14 126.000 3.000 -PC3 C2C C C1 108.000 3.000 -PC3 C14 C C1 126.000 3.000 -PC3 C C14 H141 109.470 3.000 -PC3 C C14 H142 109.470 3.000 -PC3 C C14 C15 109.470 3.000 -PC3 H141 C14 H142 107.900 3.000 -PC3 H141 C14 C15 109.470 3.000 -PC3 H142 C14 C15 109.470 3.000 -PC3 C14 C15 H151 109.470 3.000 -PC3 C14 C15 H152 109.470 3.000 -PC3 C14 C15 C21 109.470 3.000 -PC3 H151 C15 H152 107.900 3.000 -PC3 H151 C15 C21 109.470 3.000 -PC3 H152 C15 C21 109.470 3.000 -PC3 C15 C21 O2 118.500 3.000 -PC3 C15 C21 O1 118.500 3.000 -PC3 O2 C21 O1 123.000 3.000 -PC3 C8A N8B CO3 126.000 3.000 -PC3 C8A N8B C8C 108.000 3.000 -PC3 CO3 N8B C8C 126.000 3.000 -PC3 N8B CO3 N4B 180.000 3.000 -PC3 N8B CO3 N2B 90.000 3.000 -PC3 N8B CO3 N6B 90.000 3.000 -PC3 N2B CO3 N6B 180.000 3.000 -PC3 N4B CO3 N2B 90.000 3.000 -PC3 N4B CO3 N6B 90.000 3.000 -PC3 CO3 N4B C4C 126.000 3.000 -PC3 CO3 N4B C4A 126.000 3.000 -PC3 C4C N4B C4A 108.000 3.000 -PC3 N4B C4C CA 108.000 3.000 -PC3 N4B C4C C2 108.000 3.000 -PC3 CA C4C C2 117.000 3.000 -PC3 C4C CA HA 120.000 3.000 -PC3 C4C CA C2A 120.000 3.000 -PC3 HA CA C2A 120.000 3.000 -PC3 CA C2A C1 117.000 3.000 -PC3 CA C2A N2B 108.000 3.000 -PC3 C1 C2A N2B 108.000 3.000 -PC3 C2A C1 C9 126.000 3.000 -PC3 C2A C1 C 108.000 3.000 -PC3 C9 C1 C 126.000 3.000 -PC3 C1 C9 H93 109.470 3.000 -PC3 C1 C9 H92 109.470 3.000 -PC3 C1 C9 H91 109.470 3.000 -PC3 H93 C9 H92 109.470 3.000 -PC3 H93 C9 H91 109.470 3.000 -PC3 H92 C9 H91 109.470 3.000 -PC3 N8B C8C CC 108.000 3.000 -PC3 N8B C8C C6 108.000 3.000 -PC3 CC C8C C6 117.000 3.000 -PC3 C8C CC HC 120.000 3.000 -PC3 C8C CC C6A 120.000 3.000 -PC3 HC CC C6A 120.000 3.000 -PC3 CC C6A C5 117.000 3.000 -PC3 CC C6A N6B 108.000 3.000 -PC3 C5 C6A N6B 108.000 3.000 -PC3 C6A C5 C11 126.000 3.000 -PC3 C6A C5 C4 108.000 3.000 -PC3 C11 C5 C4 126.000 3.000 -PC3 C5 C11 H113 109.470 3.000 -PC3 C5 C11 H112 109.470 3.000 -PC3 C5 C11 H111 109.470 3.000 -PC3 H113 C11 H112 109.470 3.000 -PC3 H113 C11 H111 109.470 3.000 -PC3 H112 C11 H111 109.470 3.000 -PC3 C5 C4 C18 126.000 3.000 -PC3 C5 C4 C6C 108.000 3.000 -PC3 C18 C4 C6C 126.000 3.000 -PC3 C4 C18 H181 109.470 3.000 -PC3 C4 C18 H182 109.470 3.000 -PC3 C4 C18 C19 109.470 3.000 -PC3 H181 C18 H182 107.900 3.000 -PC3 H181 C18 C19 109.470 3.000 -PC3 H182 C18 C19 109.470 3.000 -PC3 C18 C19 H192 109.470 3.000 -PC3 C18 C19 H191 109.470 3.000 -PC3 C18 C19 C23 109.470 3.000 -PC3 H192 C19 H191 107.900 3.000 -PC3 H192 C19 C23 109.470 3.000 -PC3 H191 C19 C23 109.470 3.000 -PC3 C19 C23 O4 118.500 3.000 -PC3 C19 C23 O23 118.500 3.000 -PC3 O4 C23 O23 123.000 3.000 -PC3 C6A N6B C6C 108.000 3.000 -PC3 C6A N6B CO3 126.000 3.000 -PC3 C6C N6B CO3 126.000 3.000 -PC3 N6B C6C CB 108.000 3.000 -PC3 N6B C6C C4 108.000 3.000 -PC3 CB C6C C4 117.000 3.000 -PC3 C6C CB HB 120.000 3.000 -PC3 C6C CB C4A 120.000 3.000 -PC3 HB CB C4A 120.000 3.000 -PC3 CB C4A C3 117.000 3.000 -PC3 CB C4A N4B 108.000 3.000 -PC3 C3 C4A N4B 108.000 3.000 -PC3 C4A C3 C8 126.000 3.000 -PC3 C4A C3 C2 108.000 3.000 -PC3 C8 C3 C2 126.000 3.000 -PC3 C3 C8 H83 109.470 3.000 -PC3 C3 C8 H82 109.470 3.000 -PC3 C3 C8 H81 109.470 3.000 -PC3 H83 C8 H82 109.470 3.000 -PC3 H83 C8 H81 109.470 3.000 -PC3 H82 C8 H81 109.470 3.000 -PC3 C3 C2 C12 126.000 3.000 -PC3 C3 C2 C4C 108.000 3.000 -PC3 C12 C2 C4C 126.000 3.000 -PC3 C2 C12 H121 109.470 3.000 -PC3 C2 C12 H122 109.470 3.000 -PC3 C2 C12 CX5 109.470 3.000 -PC3 H121 C12 H122 107.900 3.000 -PC3 H121 C12 CX5 109.470 3.000 -PC3 H122 C12 CX5 109.470 3.000 -PC3 C12 CX5 H221 109.470 3.000 -PC3 C12 CX5 H222 109.470 3.000 -PC3 C12 CX5 C22 109.470 3.000 -PC3 H221 CX5 H222 107.900 3.000 -PC3 H221 CX5 C22 109.470 3.000 -PC3 H222 CX5 C22 109.470 3.000 -PC3 CX5 C22 O3 118.500 3.000 -PC3 CX5 C22 O22 118.500 3.000 -PC3 O3 C22 O22 123.000 3.000 +PC3 CO3 N2B C2A 127.3755 5.0 +PC3 CO3 N2B C2C 127.3755 5.0 +PC3 CO3 N4B C4C 127.3755 5.0 +PC3 CO3 N4B C4A 127.3755 5.0 +PC3 CO3 N6B C6C 127.3755 5.0 +PC3 CO3 N6B C6A 127.3755 5.0 +PC3 CO3 N8B C8C 127.3755 5.0 +PC3 CO3 N8B C8A 127.3755 5.0 +PC3 C1 C C2C 108.632 3.00 +PC3 C1 C C14 125.990 1.50 +PC3 C2C C C14 125.377 3.00 +PC3 C C1 C2A 108.632 3.00 +PC3 C C1 C9 124.744 3.00 +PC3 C2A C1 C9 126.624 1.50 +PC3 C1 C2A N2B 108.743 1.50 +PC3 C1 C2A CA 128.506 3.00 +PC3 N2B C2A CA 122.751 3.00 +PC3 C2A N2B C2C 105.249 3.00 +PC3 C C2C N2B 108.743 1.50 +PC3 C C2C CD 128.506 3.00 +PC3 N2B C2C CD 122.751 3.00 +PC3 C2A CA C4C 124.237 3.00 +PC3 C2A CA HA 117.882 3.00 +PC3 C4C CA HA 117.882 3.00 +PC3 CA C4C C2 128.506 3.00 +PC3 CA C4C N4B 122.751 3.00 +PC3 C2 C4C N4B 108.743 1.50 +PC3 C4C C2 C3 108.632 3.00 +PC3 C4C C2 C12 125.377 3.00 +PC3 C3 C2 C12 125.990 1.50 +PC3 C2 C3 C4A 108.632 3.00 +PC3 C2 C3 C8 124.744 3.00 +PC3 C4A C3 C8 126.624 1.50 +PC3 C3 C4A N4B 108.743 1.50 +PC3 C3 C4A CB 128.506 3.00 +PC3 N4B C4A CB 122.751 3.00 +PC3 C4C N4B C4A 105.249 3.00 +PC3 C4A CB C6C 124.237 3.00 +PC3 C4A CB HB 117.882 3.00 +PC3 C6C CB HB 117.882 3.00 +PC3 CB C6C C4 128.506 3.00 +PC3 CB C6C N6B 122.751 3.00 +PC3 C4 C6C N6B 108.743 1.50 +PC3 C6C C4 C5 108.632 3.00 +PC3 C6C C4 C18 125.377 3.00 +PC3 C5 C4 C18 125.990 1.50 +PC3 C4 C5 C6A 108.632 3.00 +PC3 C4 C5 C11 124.744 3.00 +PC3 C6A C5 C11 126.624 1.50 +PC3 C5 C6A N6B 108.743 1.50 +PC3 C5 C6A CC 128.506 3.00 +PC3 N6B C6A CC 122.751 3.00 +PC3 C6C N6B C6A 105.249 3.00 +PC3 C6A CC C8C 124.237 3.00 +PC3 C6A CC HC 117.882 3.00 +PC3 C8C CC HC 117.882 3.00 +PC3 CC C8C C6 128.506 3.00 +PC3 CC C8C N8B 122.751 3.00 +PC3 C6 C8C N8B 108.743 1.50 +PC3 C8C C6 C7 108.632 3.00 +PC3 C8C C6 C16 125.377 3.00 +PC3 C7 C6 C16 125.990 1.50 +PC3 C6 C7 C8A 108.632 3.00 +PC3 C6 C7 C10 124.744 3.00 +PC3 C8A C7 C10 126.624 1.50 +PC3 C7 C8A N8B 108.743 1.50 +PC3 C7 C8A CD 128.506 3.00 +PC3 N8B C8A CD 122.751 3.00 +PC3 C8C N8B C8A 105.249 3.00 +PC3 C2C CD C8A 124.237 3.00 +PC3 C2C CD HD 117.882 3.00 +PC3 C8A CD HD 117.882 3.00 +PC3 C3 C8 H81 109.572 1.50 +PC3 C3 C8 H82 109.572 1.50 +PC3 C3 C8 H83 109.572 1.50 +PC3 H81 C8 H82 109.322 1.87 +PC3 H81 C8 H83 109.322 1.87 +PC3 H82 C8 H83 109.322 1.87 +PC3 C1 C9 H91 109.572 1.50 +PC3 C1 C9 H92 109.572 1.50 +PC3 C1 C9 H93 109.572 1.50 +PC3 H91 C9 H92 109.322 1.87 +PC3 H91 C9 H93 109.322 1.87 +PC3 H92 C9 H93 109.322 1.87 +PC3 C7 C10 H101 109.572 1.50 +PC3 C7 C10 H102 109.572 1.50 +PC3 C7 C10 H103 109.572 1.50 +PC3 H101 C10 H102 109.322 1.87 +PC3 H101 C10 H103 109.322 1.87 +PC3 H102 C10 H103 109.322 1.87 +PC3 C5 C11 H111 109.572 1.50 +PC3 C5 C11 H112 109.572 1.50 +PC3 C5 C11 H113 109.572 1.50 +PC3 H111 C11 H112 109.322 1.87 +PC3 H111 C11 H113 109.322 1.87 +PC3 H112 C11 H113 109.322 1.87 +PC3 C2 C12 CX5 113.932 3.00 +PC3 C2 C12 H121 109.001 1.50 +PC3 C2 C12 H122 109.001 1.50 +PC3 CX5 C12 H121 108.631 1.50 +PC3 CX5 C12 H122 108.631 1.50 +PC3 H121 C12 H122 107.419 2.31 +PC3 C12 CX5 C22 114.716 3.00 +PC3 C12 CX5 H221 108.790 1.50 +PC3 C12 CX5 H222 108.790 1.50 +PC3 C22 CX5 H221 108.586 1.50 +PC3 C22 CX5 H222 108.586 1.50 +PC3 H221 CX5 H222 107.505 1.50 +PC3 C C14 C15 113.932 3.00 +PC3 C C14 H141 109.001 1.50 +PC3 C C14 H142 109.001 1.50 +PC3 C15 C14 H141 108.631 1.50 +PC3 C15 C14 H142 108.631 1.50 +PC3 H141 C14 H142 107.419 2.31 +PC3 C14 C15 C21 114.716 3.00 +PC3 C14 C15 H151 108.790 1.50 +PC3 C14 C15 H152 108.790 1.50 +PC3 C21 C15 H151 108.586 1.50 +PC3 C21 C15 H152 108.586 1.50 +PC3 H151 C15 H152 107.505 1.50 +PC3 C6 C16 C17 113.932 3.00 +PC3 C6 C16 H161 109.001 1.50 +PC3 C6 C16 H162 109.001 1.50 +PC3 C17 C16 H161 108.631 1.50 +PC3 C17 C16 H162 108.631 1.50 +PC3 H161 C16 H162 107.419 2.31 +PC3 C16 C17 C24 114.716 3.00 +PC3 C16 C17 H171 108.790 1.50 +PC3 C16 C17 H172 108.790 1.50 +PC3 C24 C17 H171 108.586 1.50 +PC3 C24 C17 H172 108.586 1.50 +PC3 H171 C17 H172 107.505 1.50 +PC3 C4 C18 C19 113.932 3.00 +PC3 C4 C18 H181 109.001 1.50 +PC3 C4 C18 H182 109.001 1.50 +PC3 C19 C18 H181 108.631 1.50 +PC3 C19 C18 H182 108.631 1.50 +PC3 H181 C18 H182 107.419 2.31 +PC3 C18 C19 C23 114.716 3.00 +PC3 C18 C19 H192 108.790 1.50 +PC3 C18 C19 H191 108.790 1.50 +PC3 C23 C19 H192 108.586 1.50 +PC3 C23 C19 H191 108.586 1.50 +PC3 H192 C19 H191 107.505 1.50 +PC3 C15 C21 O1 117.968 3.00 +PC3 C15 C21 O2 117.968 3.00 +PC3 O1 C21 O2 124.063 1.82 +PC3 CX5 C22 O3 117.968 3.00 +PC3 CX5 C22 O22 117.968 3.00 +PC3 O3 C22 O22 124.063 1.82 +PC3 C19 C23 O23 117.968 3.00 +PC3 C19 C23 O4 117.968 3.00 +PC3 O23 C23 O4 124.063 1.82 +PC3 C17 C24 O5 117.968 3.00 +PC3 C17 C24 O6 117.968 3.00 +PC3 O5 C24 O6 124.063 1.82 loop_ _chem_comp_tor.comp_id @@ -475,147 +556,157 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PC3 var_1 O6 C24 C17 C16 -87.303 20.000 3 -PC3 var_2 C24 C17 C16 C6 -58.206 20.000 3 -PC3 var_3 C17 C16 C6 C7 -97.508 20.000 2 -PC3 CONST_1 C16 C6 C7 C8A 150.000 0.000 0 -PC3 var_4 C6 C7 C10 H101 -149.207 20.000 1 -PC3 CONST_2 C6 C7 C8A N8B 0.000 0.000 0 -PC3 var_5 C7 C8A CD C2C 180.000 20.000 1 -PC3 var_6 C8A CD C2C C 180.000 20.000 1 -PC3 CONST_3 CD C2C N2B CO3 0.000 0.000 0 -PC3 CONST_4 CD C2C C C14 0.000 0.000 0 -PC3 CONST_5 C2C C C1 C2A 0.000 0.000 0 -PC3 var_7 C2C C C14 C15 -30.819 20.000 2 -PC3 var_8 C C14 C15 C21 -50.491 20.000 3 -PC3 var_9 C14 C15 C21 O1 -130.298 20.000 3 -PC3 CONST_6 C7 C8A N8B C8C 0.000 0.000 0 -PC3 var_10 C8A N8B CO3 N2B 0.000 20.000 1 -PC3 var_11 C2C N2B CO3 N8B 0.000 20.000 1 -PC3 var_12 C6A N6B CO3 N8B 0.000 20.000 1 -PC3 var_13 C4C N4B CO3 N2B 0.000 20.000 1 -PC3 CONST_7 CO3 N4B C4C CA 0.000 0.000 0 -PC3 CONST_8 N4B C4C C2 C3 0.000 0.000 0 -PC3 var_14 N4B C4C CA C2A 0.000 20.000 1 -PC3 var_15 C4C CA C2A C1 180.000 20.000 1 -PC3 CONST_9 CA C2A N2B C2C 180.000 0.000 0 -PC3 CONST_10 CA C2A C1 C9 0.000 0.000 0 -PC3 var_16 C2A C1 C9 H91 -147.080 20.000 1 -PC3 CONST_11 C8A N8B C8C CC 180.000 0.000 0 -PC3 CONST_12 N8B C8C C6 C16 -150.000 0.000 0 -PC3 var_17 N8B C8C CC C6A 0.000 20.000 1 -PC3 var_18 C8C CC C6A N6B 0.000 20.000 1 -PC3 CONST_13 CC C6A C5 C4 180.000 0.000 0 -PC3 var_19 C6A C5 C11 H111 83.799 20.000 1 -PC3 CONST_14 C6A C5 C4 C18 180.000 0.000 0 -PC3 var_20 C5 C4 C18 C19 -74.889 20.000 2 -PC3 var_21 C4 C18 C19 C23 -47.561 20.000 3 -PC3 var_22 C18 C19 C23 O23 -151.691 20.000 3 -PC3 CONST_15 CC C6A N6B C6C 180.000 0.000 0 -PC3 CONST_16 C6A N6B C6C CB 180.000 0.000 0 -PC3 CONST_17 N6B C6C C4 C5 0.000 0.000 0 -PC3 var_23 N6B C6C CB C4A 0.000 20.000 1 -PC3 var_24 C6C CB C4A C3 180.000 20.000 1 -PC3 CONST_18 CB C4A N4B CO3 0.000 0.000 0 -PC3 CONST_19 CB C4A C3 C2 180.000 0.000 0 -PC3 var_25 C4A C3 C8 H81 -148.403 20.000 1 -PC3 CONST_20 C4A C3 C2 C12 180.000 0.000 0 -PC3 var_26 C3 C2 C12 CX5 89.215 20.000 2 -PC3 var_27 C2 C12 CX5 C22 54.937 20.000 3 -PC3 var_28 C12 CX5 C22 O22 -80.475 20.000 3 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -PC3 chir_01 CO3 N8B N4B N2B cross2 +PC3 const_0 C14 C C1 C9 0.000 0.0 1 +PC3 sp2_sp3_1 C1 C C14 C15 -90.000 20.0 6 +PC3 const_1 C14 C C2C CD 0.000 0.0 1 +PC3 sp2_sp2_1 C4 C6C CB C4A 180.000 5.0 2 +PC3 const_2 C18 C4 C6C CB 0.000 0.0 1 +PC3 const_3 CB C6C N6B C6A 180.000 0.0 1 +PC3 const_4 C18 C4 C5 C11 0.000 0.0 1 +PC3 sp2_sp3_2 C6C C4 C18 C19 -90.000 20.0 6 +PC3 const_5 C11 C5 C6A CC 0.000 0.0 1 +PC3 sp2_sp3_3 C4 C5 C11 H111 150.000 20.0 6 +PC3 const_6 CC C6A N6B C6C 180.000 0.0 1 +PC3 sp2_sp2_2 C5 C6A CC C8C 180.000 5.0 2 +PC3 sp2_sp2_3 C6 C8C CC C6A 180.000 5.0 2 +PC3 const_7 C16 C6 C8C CC 0.000 0.0 1 +PC3 const_8 CC C8C N8B C8A 180.000 0.0 1 +PC3 const_9 C16 C6 C7 C10 0.000 0.0 1 +PC3 sp2_sp3_4 C8C C6 C16 C17 -90.000 20.0 6 +PC3 const_10 C9 C1 C2A CA 0.000 0.0 1 +PC3 sp2_sp3_5 C C1 C9 H91 150.000 20.0 6 +PC3 const_11 C10 C7 C8A CD 0.000 0.0 1 +PC3 sp2_sp3_6 C6 C7 C10 H101 150.000 20.0 6 +PC3 const_12 CD C8A N8B C8C 180.000 0.0 1 +PC3 sp2_sp2_4 C7 C8A CD C2C 180.000 5.0 2 +PC3 sp3_sp3_1 C2 C12 CX5 C22 180.000 10.0 3 +PC3 sp2_sp3_7 O3 C22 CX5 C12 120.000 20.0 6 +PC3 const_13 CA C2A N2B C2C 180.000 0.0 1 +PC3 sp2_sp2_5 C1 C2A CA C4C 180.000 5.0 2 +PC3 sp3_sp3_2 C C14 C15 C21 180.000 10.0 3 +PC3 sp2_sp3_8 O1 C21 C15 C14 120.000 20.0 6 +PC3 sp3_sp3_3 C6 C16 C17 C24 180.000 10.0 3 +PC3 sp2_sp3_9 O5 C24 C17 C16 120.000 20.0 6 +PC3 sp3_sp3_4 C4 C18 C19 C23 180.000 10.0 3 +PC3 sp2_sp3_10 O23 C23 C19 C18 120.000 20.0 6 +PC3 const_14 CD C2C N2B C2A 180.000 0.0 1 +PC3 sp2_sp2_6 C C2C CD C8A 180.000 5.0 2 +PC3 sp2_sp2_7 C2 C4C CA C2A 180.000 5.0 2 +PC3 const_15 CA C4C N4B C4A 180.000 0.0 1 +PC3 const_16 C12 C2 C4C CA 0.000 0.0 1 +PC3 sp2_sp3_11 C4C C2 C12 CX5 -90.000 20.0 6 +PC3 const_17 C12 C2 C3 C8 0.000 0.0 1 +PC3 sp2_sp3_12 C2 C3 C8 H81 150.000 20.0 6 +PC3 const_18 C8 C3 C4A CB 0.000 0.0 1 +PC3 const_19 CB C4A N4B C4C 180.000 0.0 1 +PC3 sp2_sp2_8 C3 C4A CB C6C 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PC3 plan-1 C 0.020 -PC3 plan-1 C1 0.020 -PC3 plan-1 C2C 0.020 -PC3 plan-1 C14 0.020 -PC3 plan-1 C2A 0.020 -PC3 plan-1 N2B 0.020 -PC3 plan-1 C9 0.020 -PC3 plan-1 CA 0.020 -PC3 plan-1 CO3 0.020 -PC3 plan-1 CD 0.020 -PC3 plan-1 HA 0.020 -PC3 plan-1 HD 0.020 -PC3 plan-2 CA 0.020 -PC3 plan-2 C2A 0.020 -PC3 plan-2 C4C 0.020 -PC3 plan-2 HA 0.020 -PC3 plan-3 C4C 0.020 -PC3 plan-3 CA 0.020 -PC3 plan-3 C2 0.020 -PC3 plan-3 N4B 0.020 -PC3 plan-3 C3 0.020 -PC3 plan-3 C4A 0.020 -PC3 plan-3 C12 0.020 -PC3 plan-3 C8 0.020 -PC3 plan-3 CB 0.020 -PC3 plan-3 CO3 0.020 -PC3 plan-3 HA 0.020 -PC3 plan-3 HB 0.020 -PC3 plan-4 CB 0.020 -PC3 plan-4 C4A 0.020 -PC3 plan-4 C6C 0.020 -PC3 plan-4 HB 0.020 -PC3 plan-5 C6C 0.020 -PC3 plan-5 CB 0.020 -PC3 plan-5 C4 0.020 -PC3 plan-5 N6B 0.020 -PC3 plan-5 C5 0.020 -PC3 plan-5 C6A 0.020 -PC3 plan-5 C18 0.020 -PC3 plan-5 C11 0.020 -PC3 plan-5 CC 0.020 -PC3 plan-5 CO3 0.020 -PC3 plan-5 HB 0.020 -PC3 plan-5 HC 0.020 -PC3 plan-6 CC 0.020 -PC3 plan-6 C6A 0.020 -PC3 plan-6 C8C 0.020 -PC3 plan-6 HC 0.020 -PC3 plan-7 C8C 0.020 -PC3 plan-7 CC 0.020 -PC3 plan-7 C6 0.020 -PC3 plan-7 N8B 0.020 -PC3 plan-7 C7 0.020 -PC3 plan-7 C8A 0.020 -PC3 plan-7 C16 0.020 -PC3 plan-7 C10 0.020 -PC3 plan-7 CD 0.020 -PC3 plan-7 CO3 0.020 -PC3 plan-7 HC 0.020 -PC3 plan-7 HD 0.020 -PC3 plan-8 CD 0.020 -PC3 plan-8 C2C 0.020 -PC3 plan-8 C8A 0.020 -PC3 plan-8 HD 0.020 -PC3 plan-9 C21 0.020 -PC3 plan-9 C15 0.020 -PC3 plan-9 O1 0.020 -PC3 plan-9 O2 0.020 +PC3 plan-1 C 0.020 +PC3 plan-1 C1 0.020 +PC3 plan-1 C14 0.020 +PC3 plan-1 C2A 0.020 +PC3 plan-1 C2C 0.020 +PC3 plan-1 C9 0.020 +PC3 plan-1 CA 0.020 +PC3 plan-1 CD 0.020 +PC3 plan-1 N2B 0.020 +PC3 plan-2 C12 0.020 +PC3 plan-2 C2 0.020 +PC3 plan-2 C3 0.020 +PC3 plan-2 C4A 0.020 +PC3 plan-2 C4C 0.020 +PC3 plan-2 C8 0.020 +PC3 plan-2 CA 0.020 +PC3 plan-2 CB 0.020 +PC3 plan-2 N4B 0.020 +PC3 plan-3 C11 0.020 +PC3 plan-3 C18 0.020 +PC3 plan-3 C4 0.020 +PC3 plan-3 C5 0.020 +PC3 plan-3 C6A 0.020 +PC3 plan-3 C6C 0.020 +PC3 plan-3 CB 0.020 +PC3 plan-3 CC 0.020 +PC3 plan-3 N6B 0.020 +PC3 plan-4 C10 0.020 +PC3 plan-4 C16 0.020 +PC3 plan-4 C6 0.020 +PC3 plan-4 C7 0.020 +PC3 plan-4 C8A 0.020 +PC3 plan-4 C8C 0.020 +PC3 plan-4 CC 0.020 +PC3 plan-4 CD 0.020 +PC3 plan-4 N8B 0.020 +PC3 plan-5 C2A 0.020 +PC3 plan-5 C4C 0.020 +PC3 plan-5 CA 0.020 +PC3 plan-5 HA 0.020 +PC3 plan-6 C4A 0.020 +PC3 plan-6 C6C 0.020 +PC3 plan-6 CB 0.020 +PC3 plan-6 HB 0.020 +PC3 plan-7 C6A 0.020 +PC3 plan-7 C8C 0.020 +PC3 plan-7 CC 0.020 +PC3 plan-7 HC 0.020 +PC3 plan-8 C2C 0.020 +PC3 plan-8 C8A 0.020 +PC3 plan-8 CD 0.020 +PC3 plan-8 HD 0.020 +PC3 plan-9 C15 0.020 +PC3 plan-9 C21 0.020 +PC3 plan-9 O1 0.020 +PC3 plan-9 O2 0.020 PC3 plan-10 C22 0.020 PC3 plan-10 CX5 0.020 -PC3 plan-10 O3 0.020 PC3 plan-10 O22 0.020 -PC3 plan-11 C23 0.020 +PC3 plan-10 O3 0.020 PC3 plan-11 C19 0.020 +PC3 plan-11 C23 0.020 PC3 plan-11 O23 0.020 -PC3 plan-11 O4 0.020 -PC3 plan-12 C24 0.020 +PC3 plan-11 O4 0.020 PC3 plan-12 C17 0.020 -PC3 plan-12 O5 0.020 -PC3 plan-12 O6 0.020 +PC3 plan-12 C24 0.020 +PC3 plan-12 O5 0.020 +PC3 plan-12 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PC3 ring-1 C YES +PC3 ring-1 C1 YES +PC3 ring-1 C2A YES +PC3 ring-1 N2B YES +PC3 ring-1 C2C YES +PC3 ring-2 C4C YES +PC3 ring-2 C2 YES +PC3 ring-2 C3 YES +PC3 ring-2 C4A YES +PC3 ring-2 N4B YES +PC3 ring-3 C6C YES +PC3 ring-3 C4 YES +PC3 ring-3 C5 YES +PC3 ring-3 C6A YES +PC3 ring-3 N6B YES +PC3 ring-4 C8C YES +PC3 ring-4 C6 YES +PC3 ring-4 C7 YES +PC3 ring-4 C8A YES +PC3 ring-4 N8B YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PC3 acedrg 300 "dictionary generator" +PC3 acedrg_database 12 "data source" +PC3 rdkit 2019.09.1 "Chemoinformatics tool" +PC3 servalcat 0.4.88 'optimization tool' diff --git a/p/PL1.cif b/p/PL1.cif index 40e56c3e0f..e226e1e9b5 100644 --- a/p/PL1.cif +++ b/p/PL1.cif @@ -7,166 +7,167 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PL1 PL1 'COBALT (III)-DEGLYCOPEPLEOMYCIN ' NON-POLYMER 148 80 . +PL1 PL1 "COBALT (III)-DEGLYCOPEPLEOMYCIN" NON-POLYMER 147 79 . data_comp_PL1 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PL1 O49 O O 0.000 0.000 0.000 0.000 -PL1 C49 C C 0.000 -0.717 0.329 0.926 -PL1 NP N NH1 0.000 -0.424 -0.070 2.179 -PL1 HNP H H 0.000 -1.020 0.203 2.948 -PL1 C51 C CH2 0.000 0.756 -0.900 2.426 -PL1 H6E H H 0.000 1.651 -0.364 2.103 -PL1 H6X H H 0.000 0.669 -1.832 1.865 -PL1 C52 C CH2 0.000 0.858 -1.211 3.922 -PL1 H7E H H 0.000 -0.038 -1.746 4.243 -PL1 H7X H H 0.000 0.944 -0.278 4.482 -PL1 C53 C CH2 0.000 2.091 -2.078 4.179 -PL1 H8E H H 0.000 2.987 -1.542 3.856 -PL1 H8X H H 0.000 2.004 -3.010 3.617 -PL1 NQ N NH1 0.000 2.188 -2.377 5.615 -PL1 HNQ H H 0.000 1.554 -2.071 6.338 -PL1 C54 C CH1 0.000 3.387 -3.207 5.793 -PL1 H54 H H 0.000 3.507 -3.868 4.923 -PL1 CE C CH3 0.000 4.617 -2.307 5.924 -PL1 HEC H H 0.000 5.482 -2.905 6.053 -PL1 HEB H H 0.000 4.723 -1.720 5.047 -PL1 HEA H H 0.000 4.502 -1.669 6.762 -PL1 C56 C CR6 0.000 3.240 -4.040 7.040 -PL1 C61 C CR16 0.000 2.679 -3.490 8.177 -PL1 H61 H H 0.000 2.349 -2.458 8.173 -PL1 C60 C CR16 0.000 2.539 -4.255 9.320 -PL1 H60 H H 0.000 2.093 -3.826 10.208 -PL1 C59 C CR16 0.000 2.970 -5.570 9.327 -PL1 H59 H H 0.000 2.864 -6.169 10.223 -PL1 C58 C CR16 0.000 3.536 -6.118 8.192 -PL1 H58 H H 0.000 3.873 -7.147 8.199 -PL1 C57 C CR16 0.000 3.671 -5.354 7.049 -PL1 H57 H H 0.000 4.115 -5.784 6.159 -PL1 C48 C CR5 0.000 -1.905 1.164 0.677 -PL1 NO N NRD5 0.000 -2.690 1.531 1.680 -PL1 C46 C CR5 0.000 -3.755 2.275 1.444 -PL1 S46 S S2 0.000 -3.657 2.497 -0.324 -PL1 C47 C CR15 0.000 -2.211 1.575 -0.596 -PL1 H47 H H 0.000 -1.689 1.377 -1.524 -PL1 C45 C CR5 0.000 -4.761 2.793 2.396 -PL1 NN N NRD5 0.000 -5.779 3.534 1.980 -PL1 C43 C CR5 0.000 -6.671 4.001 2.817 -PL1 S43 S S2 0.000 -6.117 3.384 4.341 -PL1 C44 C CR15 0.000 -4.676 2.518 3.736 -PL1 H44 H H 0.000 -3.939 1.938 4.278 -PL1 C42 C CH2 0.000 -7.879 4.855 2.527 -PL1 H2E H H 0.000 -7.678 5.487 1.660 -PL1 H2X H H 0.000 -8.095 5.485 3.393 -PL1 C41 C CH2 0.000 -9.082 3.955 2.237 -PL1 H1E H H 0.000 -9.280 3.322 3.105 -PL1 H1X H H 0.000 -8.864 3.325 1.372 -PL1 NM N NH1 0.000 -10.257 4.784 1.957 -PL1 HNM H H 0.000 -10.180 5.791 1.977 -PL1 C40 C C 0.000 -11.439 4.204 1.672 -PL1 O40 O O 0.000 -11.513 2.998 1.568 -PL1 C37 C CH1 0.000 -12.669 5.054 1.482 -PL1 H37 H H 0.000 -12.404 5.965 0.927 -PL1 C38 C CH1 0.000 -13.239 5.439 2.848 -PL1 H38 H H 0.000 -12.498 6.037 3.398 -PL1 OH3 O OH1 0.000 -13.540 4.255 3.590 -PL1 HO3 H H 0.000 -12.732 3.737 3.712 -PL1 CD C CH3 0.000 -14.515 6.259 2.657 -PL1 HDC H H 0.000 -14.318 7.076 2.012 -PL1 HDB H H 0.000 -15.269 5.648 2.231 -PL1 HDA H H 0.000 -14.846 6.624 3.595 -PL1 NL N NH1 0.000 -13.674 4.299 0.730 -PL1 HNL H H 0.000 -13.665 3.289 0.749 -PL1 C36 C C 0.000 -14.609 4.951 0.012 -PL1 O36 O O 0.000 -14.620 6.163 -0.011 -PL1 C34 C CH1 0.000 -15.643 4.173 -0.762 -PL1 H34 H H 0.000 -15.142 3.531 -1.500 -PL1 CC C CH3 0.000 -16.454 3.305 0.202 -PL1 HCC H H 0.000 -15.818 2.590 0.657 -PL1 HCB H H 0.000 -16.889 3.916 0.950 -PL1 HCA H H 0.000 -17.220 2.804 -0.332 -PL1 C33 C CH1 0.000 -16.578 5.146 -1.483 -PL1 H33 H H 0.000 -15.987 5.814 -2.125 -PL1 OH2 O OH1 0.000 -17.295 5.921 -0.520 -PL1 HO2 H H 0.000 -17.814 5.332 0.045 -PL1 C31 C CH1 0.000 -17.569 4.357 -2.342 -PL1 H31 H H 0.000 -18.150 3.679 -1.702 -PL1 CB C CH3 0.000 -18.516 5.330 -3.049 -PL1 HBC H H 0.000 -17.966 5.933 -3.724 -PL1 HBB H H 0.000 -19.250 4.784 -3.584 -PL1 HBA H H 0.000 -18.990 5.948 -2.331 -PL1 NK N NH1 0.000 -16.836 3.577 -3.341 -PL1 HNK H H 0.000 -15.919 3.875 -3.641 -PL1 C30 C C 0.000 -17.385 2.461 -3.861 -PL1 O30 O O 0.000 -18.445 2.053 -3.436 -PL1 C13 C CH1 0.000 -16.681 1.720 -4.969 -PL1 H13 H H 0.000 -15.595 1.763 -4.807 -PL1 C14 C CH1 0.000 -17.023 2.370 -6.312 -PL1 H14 H H 0.000 -18.099 2.263 -6.508 -PL1 OH1 O OH1 0.000 -16.682 3.757 -6.272 -PL1 HO1 H H 0.000 -17.246 4.208 -5.629 -PL1 C27 C CR5 0.000 -16.243 1.693 -7.410 -PL1 NJ N NRD5 0.000 -14.910 1.547 -7.455 -PL1 C29 C CR15 0.000 -14.584 0.911 -8.547 -PL1 H29 H H 0.000 -13.578 0.647 -8.847 -PL1 NI N NR15 0.000 -15.710 0.638 -9.242 -PL1 HNI H H 0.000 -15.766 0.143 -10.155 -PL1 C28 C CR15 0.000 -16.762 1.134 -8.520 -PL1 H28 H H 0.000 -17.809 1.086 -8.790 -PL1 NH N NH1 0.000 -17.120 0.323 -4.977 -PL1 HNH H H 0.000 -18.102 0.101 -4.902 -PL1 C12 C C 0.000 -16.211 -0.668 -5.086 -PL1 O12 O O 0.000 -15.043 -0.401 -5.287 -PL1 C10 C CR6 0.000 -16.638 -2.083 -4.960 -PL1 NG N NR6 1.000 -16.606 -2.697 -3.777 -PL1 CO CO CO 0.000 -16.046 -1.789 -2.315 -PL1 O1P O O2 0.000 -15.514 -0.925 -0.926 -PL1 O2P O OH1 0.000 -16.358 0.273 -0.822 -PL1 H2P H H 0.000 -16.277 0.902 -0.068 -PL1 C7 C CR6 0.000 -16.988 -3.951 -3.655 -PL1 NE N NRD6 0.000 -17.405 -4.657 -4.686 -PL1 C8 C CR6 0.000 -17.461 -4.124 -5.901 -PL1 NF N NH2 0.000 -17.900 -4.875 -6.980 -PL1 HF2 H H 0.000 -18.183 -5.842 -6.854 -PL1 HF1 H H 0.000 -17.944 -4.468 -7.909 -PL1 C9 C CR6 0.000 -17.071 -2.792 -6.076 -PL1 CA C CH3 0.000 -17.118 -2.143 -7.435 -PL1 HAC H H 0.000 -17.845 -2.628 -8.033 -PL1 HAB H H 0.000 -17.372 -1.121 -7.330 -PL1 HAA H H 0.000 -16.169 -2.225 -7.898 -PL1 C6 C CH1 0.000 -16.940 -4.599 -2.295 -PL1 H6 H H 0.000 -16.555 -3.879 -1.559 -PL1 C5 C CH2 0.000 -16.020 -5.820 -2.344 -PL1 H5E H H 0.000 -16.376 -6.513 -3.109 -PL1 H5X H H 0.000 -16.025 -6.318 -1.372 -PL1 C4 C C 0.000 -14.618 -5.379 -2.677 -PL1 O4 O O 0.000 -14.359 -4.198 -2.765 -PL1 ND N NH2 0.000 -13.651 -6.297 -2.875 -PL1 HD2 H H 0.000 -12.708 -6.005 -3.099 -PL1 HD1 H H 0.000 -13.862 -7.285 -2.801 -PL1 NC N NH1 0.000 -18.293 -5.020 -1.907 -PL1 HNC H H 0.000 -19.058 -5.239 -2.528 -PL1 C3 C CH2 0.000 -18.317 -5.062 -0.438 -PL1 H3E H H 0.000 -18.156 -4.056 -0.044 -PL1 H3X H H 0.000 -17.525 -5.723 -0.080 -PL1 C2 C CH1 0.000 -19.674 -5.586 0.036 -PL1 H2 H H 0.000 -19.797 -6.629 -0.287 -PL1 NB N NH2 0.000 -20.745 -4.764 -0.545 -PL1 HB2 H H 0.000 -21.447 -5.186 -1.142 -PL1 HB1 H H 0.000 -20.789 -3.770 -0.353 -PL1 C1 C C 0.000 -19.744 -5.513 1.539 -PL1 O1 O O 0.000 -20.331 -4.597 2.075 -PL1 NA N NH2 0.000 -19.154 -6.465 2.288 -PL1 HA2 H H 0.000 -19.198 -6.421 3.299 -PL1 HA1 H H 0.000 -18.662 -7.232 1.845 +PL1 CO CO CO CO 1.00 18.722 -10.546 20.214 +PL1 C1 C1 C C 0 17.164 -12.299 23.275 +PL1 C10 C10 C CR6 0 17.702 -8.112 19.258 +PL1 C12 C12 C C 0 19.154 -7.688 19.374 +PL1 C13 C13 C CH1 0 21.447 -8.176 18.463 +PL1 C14 C14 C CH1 0 22.443 -8.912 19.393 +PL1 C2 C2 C CH1 0 17.216 -12.973 21.901 +PL1 C27 C27 C CR5 0 22.472 -10.413 19.339 +PL1 C28 C28 C CR15 0 22.943 -11.243 18.344 +PL1 C29 C29 C CR15 0 22.250 -12.439 20.013 +PL1 C3 C3 C CH2 0 16.238 -12.313 20.910 +PL1 C30 C30 C C 0 21.800 -8.357 16.977 +PL1 C31 C31 C CH1 0 21.161 -9.482 14.798 +PL1 C33 C33 C CH1 0 20.960 -10.960 14.377 +PL1 C34 C34 C CH1 0 22.198 -11.869 14.604 +PL1 C36 C36 C C 0 21.881 -13.254 15.192 +PL1 C37 C37 C CH1 0 20.401 -15.368 14.981 +PL1 C38 C38 C CH1 0 20.211 -15.695 16.486 +PL1 C4 C4 C C 0 14.545 -13.287 17.742 +PL1 C40 C40 C C 0 19.113 -15.688 14.197 +PL1 C41 C41 C CH2 0 16.979 -14.719 13.255 +PL1 C42 C42 C CH2 0 16.996 -13.533 12.293 +PL1 C43 C43 C CR5 0 15.636 -13.021 11.930 +PL1 C44 C44 C CR15 0 13.588 -12.239 10.796 +PL1 C45 C45 C CR5 0 13.548 -12.179 12.160 +PL1 C46 C46 C CR5 0 12.454 -11.702 12.990 +PL1 C47 C47 C CR15 0 10.939 -11.101 14.820 +PL1 C48 C48 C CR5 0 10.480 -10.812 13.568 +PL1 C49 C49 C C 0 9.171 -10.186 13.216 +PL1 C5 C5 C CH2 0 14.703 -11.847 18.190 +PL1 C51 C51 C CH2 0 7.013 -9.253 14.069 +PL1 C52 C52 C CH2 0 7.144 -7.753 14.361 +PL1 C53 C53 C CH2 0 6.569 -6.795 13.328 +PL1 C54 C54 C CH1 0 5.531 -4.537 13.008 +PL1 C56 C56 C CR6 0 6.179 -3.169 12.810 +PL1 C57 C57 C CR16 0 6.600 -2.384 13.886 +PL1 C58 C58 C CR16 0 7.185 -1.145 13.678 +PL1 C59 C59 C CR16 0 7.353 -0.665 12.401 +PL1 C6 C6 C CH1 0 16.142 -11.403 18.537 +PL1 C60 C60 C CR16 0 6.942 -1.417 11.328 +PL1 C61 C61 C CR16 0 6.358 -2.658 11.526 +PL1 C7 C7 C CR6 0 16.276 -9.915 18.877 +PL1 C8 C8 C CR6 0 15.318 -7.846 19.341 +PL1 C9 C9 C CR6 0 16.604 -7.257 19.489 +PL1 CA CA C CH3 0 16.767 -5.785 19.795 +PL1 CB CB C CH3 0 20.113 -8.499 14.255 +PL1 CC CC C CH3 0 23.109 -12.054 13.369 +PL1 CD CD C CH3 0 19.337 -14.761 17.295 +PL1 CE CE C CH3 0 4.099 -4.397 13.528 +PL1 NA NA N NH2 0 18.103 -11.402 23.557 +PL1 NB NB N N32 0 17.012 -14.422 22.033 +PL1 NC NC N N31 0 16.802 -12.272 19.543 +PL1 ND ND N NH2 0 14.771 -13.559 16.461 +PL1 NE NE N NRD6 0 15.189 -9.161 19.053 +PL1 NF NF N NH2 0 14.147 -7.192 19.501 +PL1 NG NG N NRD6 0 17.514 -9.421 19.000 +PL1 NH NH N NH1 0 20.048 -8.491 18.756 +PL1 NI NI N NR15 0 22.776 -12.529 18.790 +PL1 NJ NJ N NRD5 0 22.060 -11.177 20.375 +PL1 NK NK N NH1 0 21.204 -9.336 16.264 +PL1 NL NL N NH1 0 20.934 -14.046 14.628 +PL1 NM NM N NH1 0 18.167 -14.735 14.100 +PL1 NN NN N NRD5 0 14.709 -12.605 12.773 +PL1 NO NO N NRD5 0 11.345 -11.171 12.543 +PL1 NP NP N NH1 0 8.282 -9.979 14.209 +PL1 NQ NQ N N31 0 6.269 -5.464 13.904 +PL1 O1 O1 O O 0 16.268 -12.593 24.066 +PL1 O12 O12 O O 0 19.485 -6.678 20.003 +PL1 O1P O1P O OC -1 19.497 -11.649 18.729 +PL1 O2P O2P O OH1 0 19.405 -11.027 17.523 +PL1 O30 O30 O O 0 22.641 -7.591 16.484 +PL1 O36 O36 O O 0 22.561 -13.614 16.154 +PL1 O4 O4 O O 0 14.218 -14.163 18.550 +PL1 O40 O40 O O 0 18.988 -16.816 13.697 +PL1 O49 O49 O O 0 8.940 -9.839 12.054 +PL1 OH1 OH1 O OH1 0 22.133 -8.454 20.709 +PL1 OH2 OH2 O OH1 0 20.499 -11.015 13.013 +PL1 OH3 OH3 O OH1 0 19.719 -17.032 16.599 +PL1 S43 S43 S S2 0 15.096 -12.863 10.300 +PL1 S46 S46 S S2 0 12.483 -11.814 14.707 +PL1 H13 H13 H H 0 21.568 -7.208 18.632 +PL1 H14 H14 H H 0 23.355 -8.593 19.177 +PL1 H2 H2 H H 0 18.127 -12.860 21.543 +PL1 H28 H28 H H 0 23.300 -10.993 17.504 +PL1 H29 H29 H H 0 22.028 -13.190 20.551 +PL1 H3E H3E H H 0 16.034 -11.401 21.218 +PL1 H3X H3X H H 0 15.399 -12.826 20.906 +PL1 H31 H31 H H 0 22.031 -9.186 14.438 +PL1 H33 H33 H H 0 20.223 -11.325 14.933 +PL1 H34 H34 H H 0 22.788 -11.405 15.245 +PL1 H37 H37 H H 0 21.077 -16.014 14.653 +PL1 H38 H38 H H 0 21.113 -15.668 16.885 +PL1 H1E H1E H H 0 16.942 -15.545 12.733 +PL1 H1X H1X H H 0 16.187 -14.679 13.828 +PL1 H2E H2E H H 0 17.459 -13.798 11.471 +PL1 H2X H2X H H 0 17.505 -12.799 12.698 +PL1 H44 H44 H H 0 12.894 -11.991 10.212 +PL1 H47 H47 H H 0 10.492 -10.930 15.632 +PL1 H5E H5E H H 0 14.128 -11.695 18.954 +PL1 H5X H5X H H 0 14.364 -11.271 17.488 +PL1 H6E H6E H H 0 6.664 -9.388 13.164 +PL1 H6X H6X H H 0 6.364 -9.641 14.690 +PL1 H7E H7E H H 0 8.095 -7.540 14.482 +PL1 H7X H7X H H 0 6.713 -7.570 15.225 +PL1 H8E H8E H H 0 5.749 -7.182 12.951 +PL1 H8X H8X H H 0 7.212 -6.694 12.595 +PL1 H54 H54 H H 0 5.471 -4.965 12.118 +PL1 H57 H57 H H 0 6.491 -2.705 14.767 +PL1 H58 H58 H H 0 7.467 -0.629 14.416 +PL1 H59 H59 H H 0 7.751 0.180 12.262 +PL1 H6 H6 H H 0 16.647 -11.544 17.694 +PL1 H60 H60 H H 0 7.058 -1.088 10.451 +PL1 H61 H61 H H 0 6.081 -3.165 10.780 +PL1 HAA HAA H H 0 15.925 -5.318 19.692 +PL1 HAB HAB H H 0 17.408 -5.393 19.178 +PL1 HAC HAC H H 0 17.086 -5.675 20.706 +PL1 HBA HBA H H 0 20.268 -7.617 14.633 +PL1 HBB HBB H H 0 19.221 -8.800 14.499 +PL1 HBC HBC H H 0 20.183 -8.445 13.287 +PL1 HCA HCA H H 0 23.898 -12.562 13.624 +PL1 HCB HCB H H 0 23.382 -11.184 13.029 +PL1 HCC HCC H H 0 22.627 -12.536 12.677 +PL1 HDA HDA H H 0 19.320 -15.054 18.222 +PL1 HDB HDB H H 0 18.433 -14.771 16.938 +PL1 HDC HDC H H 0 19.693 -13.859 17.248 +PL1 HEA HEA H H 0 4.114 -4.036 14.430 +PL1 HEB HEB H H 0 3.670 -5.269 13.536 +PL1 HEC HEC H H 0 3.600 -3.798 12.948 +PL1 HA1 HA1 H H 0 18.091 -11.008 24.353 +PL1 HA2 HA2 H H 0 18.743 -11.173 22.982 +PL1 HB1 HB1 H H 0 17.077 -14.844 21.230 +PL1 HB2 HB2 H H 0 16.198 -14.605 22.395 +PL1 HNC HNC H H 0 16.875 -13.110 19.228 +PL1 HD1 HD1 H H 0 14.685 -14.395 16.174 +PL1 HD2 HD2 H H 0 15.008 -12.927 15.881 +PL1 HF1 HF1 H H 0 13.401 -7.621 19.335 +PL1 HF2 HF2 H H 0 14.072 -6.378 19.796 +PL1 HNH HNH H H 0 19.779 -9.284 18.516 +PL1 HNI HNI H H 0 22.984 -13.271 18.349 +PL1 HNK HNK H H 0 20.827 -9.976 16.701 +PL1 HNL HNL H H 0 20.611 -13.758 13.874 +PL1 HNM HNM H H 0 18.235 -14.027 14.613 +PL1 HNP HNP H H 0 8.445 -10.316 14.986 +PL1 HNQ HNQ H H 0 7.038 -5.099 14.173 +PL1 H2P H2P H H 0 18.946 -11.518 16.974 +PL1 HO1 HO1 H H 0 22.703 -8.761 21.266 +PL1 HO2 HO2 H H 0 20.097 -11.762 12.846 +PL1 HO3 HO3 H H 0 19.798 -17.338 17.407 loop_ _chem_comp_tree.comp_id @@ -176,319 +177,472 @@ _chem_comp_tree.atom_forward _chem_comp_tree.connect_type PL1 O49 n/a C49 START PL1 C49 O49 C48 . -PL1 NP C49 C51 . -PL1 HNP NP . . -PL1 C51 NP C52 . -PL1 H6E C51 . . -PL1 H6X C51 . . +PL1 NP C49 C51 . +PL1 HNP NP . . +PL1 C51 NP C52 . +PL1 H6E C51 . . +PL1 H6X C51 . . PL1 C52 C51 C53 . -PL1 H7E C52 . . -PL1 H7X C52 . . -PL1 C53 C52 NQ . -PL1 H8E C53 . . -PL1 H8X C53 . . -PL1 NQ C53 C54 . -PL1 HNQ NQ . . -PL1 C54 NQ C56 . -PL1 H54 C54 . . -PL1 CE C54 HEA . -PL1 HEC CE . . -PL1 HEB CE . . -PL1 HEA CE . . +PL1 H7E C52 . . +PL1 H7X C52 . . +PL1 C53 C52 NQ . +PL1 H8E C53 . . +PL1 H8X C53 . . +PL1 NQ C53 C54 . +PL1 HNQ NQ . . +PL1 C54 NQ C56 . +PL1 H54 C54 . . +PL1 CE C54 HEA . +PL1 HEC CE . . +PL1 HEB CE . . +PL1 HEA CE . . PL1 C56 C54 C61 . PL1 C61 C56 C60 . -PL1 H61 C61 . . +PL1 H61 C61 . . PL1 C60 C61 C59 . -PL1 H60 C60 . . +PL1 H60 C60 . . PL1 C59 C60 C58 . -PL1 H59 C59 . . +PL1 H59 C59 . . PL1 C58 C59 C57 . -PL1 H58 C58 . . +PL1 H58 C58 . . PL1 C57 C58 H57 . -PL1 H57 C57 . . -PL1 C48 C49 NO . -PL1 NO C48 C46 . -PL1 C46 NO C45 . +PL1 H57 C57 . . +PL1 C48 C49 NO . +PL1 NO C48 C46 . +PL1 C46 NO C45 . PL1 S46 C46 C47 . PL1 C47 S46 H47 . -PL1 H47 C47 . . -PL1 C45 C46 NN . -PL1 NN C45 C43 . -PL1 C43 NN C42 . +PL1 H47 C47 . . +PL1 C45 C46 NN . +PL1 NN C45 C43 . +PL1 C43 NN C42 . PL1 S43 C43 C44 . PL1 C44 S43 H44 . -PL1 H44 C44 . . +PL1 H44 C44 . . PL1 C42 C43 C41 . -PL1 H2E C42 . . -PL1 H2X C42 . . -PL1 C41 C42 NM . -PL1 H1E C41 . . -PL1 H1X C41 . . -PL1 NM C41 C40 . -PL1 HNM NM . . -PL1 C40 NM C37 . -PL1 O40 C40 . . -PL1 C37 C40 NL . -PL1 H37 C37 . . -PL1 C38 C37 CD . -PL1 H38 C38 . . +PL1 H2E C42 . . +PL1 H2X C42 . . +PL1 C41 C42 NM . +PL1 H1E C41 . . +PL1 H1X C41 . . +PL1 NM C41 C40 . +PL1 HNM NM . . +PL1 C40 NM C37 . +PL1 O40 C40 . . +PL1 C37 C40 NL . +PL1 H37 C37 . . +PL1 C38 C37 CD . +PL1 H38 C38 . . PL1 OH3 C38 HO3 . -PL1 HO3 OH3 . . -PL1 CD C38 HDA . -PL1 HDC CD . . -PL1 HDB CD . . -PL1 HDA CD . . -PL1 NL C37 C36 . -PL1 HNL NL . . -PL1 C36 NL C34 . -PL1 O36 C36 . . +PL1 HO3 OH3 . . +PL1 CD C38 HDA . +PL1 HDC CD . . +PL1 HDB CD . . +PL1 HDA CD . . +PL1 NL C37 C36 . +PL1 HNL NL . . +PL1 C36 NL C34 . +PL1 O36 C36 . . PL1 C34 C36 C33 . -PL1 H34 C34 . . -PL1 CC C34 HCA . -PL1 HCC CC . . -PL1 HCB CC . . -PL1 HCA CC . . +PL1 H34 C34 . . +PL1 CC C34 HCA . +PL1 HCC CC . . +PL1 HCB CC . . +PL1 HCA CC . . PL1 C33 C34 C31 . -PL1 H33 C33 . . +PL1 H33 C33 . . PL1 OH2 C33 HO2 . -PL1 HO2 OH2 . . -PL1 C31 C33 NK . -PL1 H31 C31 . . -PL1 CB C31 HBA . -PL1 HBC CB . . -PL1 HBB CB . . -PL1 HBA CB . . -PL1 NK C31 C30 . -PL1 HNK NK . . -PL1 C30 NK C13 . -PL1 O30 C30 . . -PL1 C13 C30 NH . -PL1 H13 C13 . . +PL1 HO2 OH2 . . +PL1 C31 C33 NK . +PL1 H31 C31 . . +PL1 CB C31 HBA . +PL1 HBC CB . . +PL1 HBB CB . . +PL1 HBA CB . . +PL1 NK C31 C30 . +PL1 HNK NK . . +PL1 C30 NK C13 . +PL1 O30 C30 . . +PL1 C13 C30 NH . +PL1 H13 C13 . . PL1 C14 C13 C27 . -PL1 H14 C14 . . +PL1 H14 C14 . . PL1 OH1 C14 HO1 . -PL1 HO1 OH1 . . -PL1 C27 C14 NJ . -PL1 NJ C27 C29 . -PL1 C29 NJ NI . -PL1 H29 C29 . . -PL1 NI C29 C28 . -PL1 HNI NI . . -PL1 C28 NI H28 . -PL1 H28 C28 . . -PL1 NH C13 C12 . -PL1 HNH NH . . -PL1 C12 NH C10 . -PL1 O12 C12 . . -PL1 C10 C12 NG . -PL1 NG C10 C7 . -PL1 CO NG O1P . -PL1 O1P CO O2P . +PL1 HO1 OH1 . . +PL1 C27 C14 NJ . +PL1 NJ C27 C29 . +PL1 C29 NJ NI . +PL1 H29 C29 . . +PL1 NI C29 C28 . +PL1 HNI NI . . +PL1 C28 NI H28 . +PL1 H28 C28 . . +PL1 NH C13 C12 . +PL1 HNH NH . . +PL1 C12 NH C10 . +PL1 O12 C12 . . +PL1 C10 C12 NG . +PL1 NG C10 C7 . +PL1 CO NG O1P . +PL1 O1P CO O2P . PL1 O2P O1P H2P . -PL1 H2P O2P . . -PL1 C7 NG C6 . -PL1 NE C7 C8 . -PL1 C8 NE C9 . -PL1 NF C8 HF1 . -PL1 HF2 NF . . -PL1 HF1 NF . . -PL1 C9 C8 CA . -PL1 CA C9 HAA . -PL1 HAC CA . . -PL1 HAB CA . . -PL1 HAA CA . . -PL1 C6 C7 NC . -PL1 H6 C6 . . -PL1 C5 C6 C4 . -PL1 H5E C5 . . -PL1 H5X C5 . . -PL1 C4 C5 ND . -PL1 O4 C4 . . -PL1 ND C4 HD1 . -PL1 HD2 ND . . -PL1 HD1 ND . . -PL1 NC C6 C3 . -PL1 HNC NC . . -PL1 C3 NC C2 . -PL1 H3E C3 . . -PL1 H3X C3 . . -PL1 C2 C3 C1 . -PL1 H2 C2 . . -PL1 NB C2 HB1 . -PL1 HB2 NB . . -PL1 HB1 NB . . -PL1 C1 C2 NA . -PL1 O1 C1 . . -PL1 NA C1 HA1 . -PL1 HA2 NA . . -PL1 HA1 NA . END -PL1 C10 C9 . ADD -PL1 C27 C28 . ADD -PL1 C44 C45 . ADD -PL1 C47 C48 . ADD -PL1 C56 C57 . ADD +PL1 H2P O2P . . +PL1 C7 NG C6 . +PL1 NE C7 C8 . +PL1 C8 NE C9 . +PL1 NF C8 HF1 . +PL1 HF2 NF . . +PL1 HF1 NF . . +PL1 C9 C8 CA . +PL1 CA C9 HAA . +PL1 HAC CA . . +PL1 HAB CA . . +PL1 HAA CA . . +PL1 C6 C7 NC . +PL1 H6 C6 . . +PL1 C5 C6 C4 . +PL1 H5E C5 . . +PL1 H5X C5 . . +PL1 C4 C5 ND . +PL1 O4 C4 . . +PL1 ND C4 HD1 . +PL1 HD2 ND . . +PL1 HD1 ND . . +PL1 NC C6 C3 . +PL1 HNC NC . . +PL1 C3 NC C2 . +PL1 H3E C3 . . +PL1 H3X C3 . . +PL1 C2 C3 C1 . +PL1 H2 C2 . . +PL1 NB C2 HB1 . +PL1 HB2 NB . . +PL1 HB1 NB . . +PL1 C1 C2 NA . +PL1 O1 C1 . . +PL1 NA C1 HA1 . +PL1 HA2 NA . . +PL1 HA1 NA . END +PL1 C10 C9 . ADD +PL1 C27 C28 . ADD +PL1 C44 C45 . ADD +PL1 C47 C48 . ADD +PL1 C56 C57 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PL1 C1 C(CCHN)(NHH)(O) +PL1 C10 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(CNO){1|C<4>,1|N<2>,1|N<3>} +PL1 C12 C(C[6a]C[6a]N[6a])(NCH)(O) +PL1 C13 C(CC[5a]HO)(CNO)(NCH)(H) +PL1 C14 C(C[5a]C[5a]N[5a])(CCHN)(OH)(H) +PL1 C2 C(CHHN)(CNO)(NHH)(H) +PL1 C27 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHO){2|H<1>} +PL1 C28 C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>} +PL1 C29 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>} +PL1 C3 C(CCHN)(NCH)(H)2 +PL1 C30 C(CCHN)(NCH)(O) +PL1 C31 C(CCHO)(CH3)(NCH)(H) +PL1 C33 C(CCCH)(CCHN)(OH)(H) +PL1 C34 C(CCHO)(CH3)(CNO)(H) +PL1 C36 C(CCCH)(NCH)(O) +PL1 C37 C(CCHO)(CNO)(NCH)(H) +PL1 C38 C(CCHN)(CH3)(OH)(H) +PL1 C4 C(CCHH)(NHH)(O) +PL1 C40 C(CCHN)(NCH)(O) +PL1 C41 C(CC[5a]HH)(NCH)(H)2 +PL1 C42 C(C[5a]N[5a]S[5a])(CHHN)(H)2 +PL1 C43 C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>} +PL1 C44 C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<4>,1|N<2>,1|S<2>} +PL1 C45 C[5a](C[5a]N[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>} +PL1 C46 C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>} +PL1 C47 C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>} +PL1 C48 C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<3>} +PL1 C49 C(C[5a]C[5a]N[5a])(NCH)(O) +PL1 C5 C(CC[6a]HN)(CNO)(H)2 +PL1 C51 C(CCHH)(NCH)(H)2 +PL1 C52 C(CHHN)2(H)2 +PL1 C53 C(CCHH)(NCH)(H)2 +PL1 C54 C(C[6a]C[6a]2)(CH3)(NCH)(H) +PL1 C56 C[6a](C[6a]C[6a]H)2(CCHN){1|C<3>,2|H<1>} +PL1 C57 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PL1 C58 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PL1 C59 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PL1 C6 C(C[6a]N[6a]2)(CCHH)(NCH)(H) +PL1 C60 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|H<1>} +PL1 C61 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +PL1 C7 C[6a](N[6a]C[6a])2(CCHN){1|N<3>,2|C<3>} +PL1 C8 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(NHH){1|C<3>,1|C<4>,1|N<2>} +PL1 C9 C[6a](C[6a]N[6a]C)(C[6a]N[6a]N)(CH3){1|C<3>} +PL1 CA C(C[6a]C[6a]2)(H)3 +PL1 CB C(CCHN)(H)3 +PL1 CC C(CCCH)(H)3 +PL1 CD C(CCHO)(H)3 +PL1 CE C(CC[6a]HN)(H)3 +PL1 NA N(CCO)(H)2 +PL1 NB N(CCCH)(H)2 +PL1 NC N(CC[6a]CH)(CCHH)(H) +PL1 ND N(CCO)(H)2 +PL1 NE N[6a](C[6a]C[6a]N)(C[6a]N[6a]C){1|C<3>,1|C<4>} +PL1 NF N(C[6a]C[6a]N[6a])(H)2 +PL1 NG N[6a](C[6a]C[6a]C)(C[6a]N[6a]C){1|C<3>,1|C<4>} +PL1 NH N(CC[6a]O)(CCCH)(H) +PL1 NI N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>} +PL1 NJ N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){2|H<1>} +PL1 NK N(CCCH)(CCO)(H) +PL1 NL N(CCCH)(CCO)(H) +PL1 NM N(CCHH)(CCO)(H) +PL1 NN N[5a](C[5a]C[5a]2)(C[5a]S[5a]C){1|H<1>,1|N<2>,1|S<2>} +PL1 NO N[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>} +PL1 NP N(CC[5a]O)(CCHH)(H) +PL1 NQ N(CC[6a]CH)(CCHH)(H) +PL1 O1 O(CCN) +PL1 O12 O(CC[6a]N) +PL1 O1P O(OH) +PL1 O2P O(H)(O) +PL1 O30 O(CCN) +PL1 O36 O(CCN) +PL1 O4 O(CCN) +PL1 O40 O(CCN) +PL1 O49 O(CC[5a]N) +PL1 OH1 O(CC[5a]CH)(H) +PL1 OH2 O(CCCH)(H) +PL1 OH3 O(CCCH)(H) +PL1 S43 S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>} +PL1 S46 S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>} +PL1 H13 H(CCCN) +PL1 H14 H(CC[5a]CO) +PL1 H2 H(CCCN) +PL1 H28 H(C[5a]C[5a]N[5a]) +PL1 H29 H(C[5a]N[5a]2) +PL1 H3E H(CCHN) +PL1 H3X H(CCHN) +PL1 H31 H(CCCN) +PL1 H33 H(CCCO) +PL1 H34 H(CC3) +PL1 H37 H(CCCN) +PL1 H38 H(CCCO) +PL1 H1E H(CCHN) +PL1 H1X H(CCHN) +PL1 H2E H(CC[5a]CH) +PL1 H2X H(CC[5a]CH) +PL1 H44 H(C[5a]C[5a]S[5a]) +PL1 H47 H(C[5a]C[5a]S[5a]) +PL1 H5E H(CCCH) +PL1 H5X H(CCCH) +PL1 H6E H(CCHN) +PL1 H6X H(CCHN) +PL1 H7E H(CCCH) +PL1 H7X H(CCCH) +PL1 H8E H(CCHN) +PL1 H8X H(CCHN) +PL1 H54 H(CC[6a]CN) +PL1 H57 H(C[6a]C[6a]2) +PL1 H58 H(C[6a]C[6a]2) +PL1 H59 H(C[6a]C[6a]2) +PL1 H6 H(CC[6a]CN) +PL1 H60 H(C[6a]C[6a]2) +PL1 H61 H(C[6a]C[6a]2) +PL1 HAA H(CC[6a]HH) +PL1 HAB H(CC[6a]HH) +PL1 HAC H(CC[6a]HH) +PL1 HBA H(CCHH) +PL1 HBB H(CCHH) +PL1 HBC H(CCHH) +PL1 HCA H(CCHH) +PL1 HCB H(CCHH) +PL1 HCC H(CCHH) +PL1 HDA H(CCHH) +PL1 HDB H(CCHH) +PL1 HDC H(CCHH) +PL1 HEA H(CCHH) +PL1 HEB H(CCHH) +PL1 HEC H(CCHH) +PL1 HA1 H(NCH) +PL1 HA2 H(NCH) +PL1 HB1 H(NCH) +PL1 HB2 H(NCH) +PL1 HNC H(NCC) +PL1 HD1 H(NCH) +PL1 HD2 H(NCH) +PL1 HF1 H(NC[6a]H) +PL1 HF2 H(NC[6a]H) +PL1 HNH H(NCC) +PL1 HNI H(N[5a]C[5a]2) +PL1 HNK H(NCC) +PL1 HNL H(NCC) +PL1 HNM H(NCC) +PL1 HNP H(NCC) +PL1 HNQ H(NCC) +PL1 H2P H(OO) +PL1 HO1 H(OC) +PL1 HO2 H(OC) +PL1 HO3 H(OC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PL1 C1 C2 single 1.500 0.020 1.500 0.020 -PL1 NA C1 single 1.332 0.020 1.332 0.020 -PL1 O1 C1 double 1.220 0.020 1.220 0.020 -PL1 C10 C12 single 1.500 0.020 1.500 0.020 -PL1 C10 C9 single 1.487 0.020 1.487 0.020 -PL1 NG C10 double 1.337 0.020 1.337 0.020 -PL1 C12 NH single 1.330 0.020 1.330 0.020 -PL1 O12 C12 double 1.220 0.020 1.220 0.020 -PL1 C14 C13 single 1.524 0.020 1.524 0.020 -PL1 C13 C30 single 1.500 0.020 1.500 0.020 -PL1 NH C13 single 1.450 0.020 1.450 0.020 -PL1 H13 C13 single 1.089 0.010 0.989 0.005 -PL1 C27 C14 single 1.480 0.020 1.480 0.020 -PL1 OH1 C14 single 1.432 0.020 1.432 0.020 -PL1 H14 C14 single 1.089 0.010 0.989 0.005 -PL1 C2 C3 single 1.524 0.020 1.524 0.020 -PL1 NB C2 single 1.450 0.020 1.450 0.020 -PL1 H2 C2 single 1.089 0.010 0.989 0.005 -PL1 C27 C28 double 1.387 0.020 1.387 0.020 -PL1 NJ C27 single 1.350 0.020 1.350 0.020 -PL1 C28 NI single 1.350 0.020 1.350 0.020 -PL1 H28 C28 single 1.082 0.013 0.975 0.010 -PL1 NI C29 single 1.350 0.020 1.350 0.020 -PL1 C29 NJ double 1.350 0.020 1.350 0.020 -PL1 H29 C29 single 1.082 0.013 0.975 0.010 -PL1 C3 NC single 1.450 0.020 1.450 0.020 -PL1 H3E C3 single 1.089 0.010 0.989 0.005 -PL1 H3X C3 single 1.089 0.010 0.989 0.005 -PL1 C30 NK single 1.330 0.020 1.330 0.020 -PL1 O30 C30 double 1.220 0.020 1.220 0.020 -PL1 C31 C33 single 1.524 0.020 1.524 0.020 -PL1 CB C31 single 1.524 0.020 1.524 0.020 -PL1 NK C31 single 1.450 0.020 1.450 0.020 -PL1 H31 C31 single 1.089 0.010 0.989 0.005 -PL1 C33 C34 single 1.524 0.020 1.524 0.020 -PL1 OH2 C33 single 1.432 0.020 1.432 0.020 -PL1 H33 C33 single 1.089 0.010 0.989 0.005 -PL1 C34 C36 single 1.500 0.020 1.500 0.020 -PL1 CC C34 single 1.524 0.020 1.524 0.020 -PL1 H34 C34 single 1.089 0.010 0.989 0.005 -PL1 C36 NL single 1.330 0.020 1.330 0.020 -PL1 O36 C36 double 1.220 0.020 1.220 0.020 -PL1 C38 C37 single 1.524 0.020 1.524 0.020 -PL1 C37 C40 single 1.500 0.020 1.500 0.020 -PL1 NL C37 single 1.450 0.020 1.450 0.020 -PL1 H37 C37 single 1.089 0.010 0.989 0.005 -PL1 CD C38 single 1.524 0.020 1.524 0.020 -PL1 OH3 C38 single 1.432 0.020 1.432 0.020 -PL1 H38 C38 single 1.089 0.010 0.989 0.005 -PL1 C4 C5 single 1.510 0.020 1.510 0.020 -PL1 ND C4 single 1.332 0.020 1.332 0.020 -PL1 O4 C4 double 1.220 0.020 1.220 0.020 -PL1 C40 NM single 1.330 0.020 1.330 0.020 -PL1 O40 C40 double 1.220 0.020 1.220 0.020 -PL1 C41 C42 single 1.524 0.020 1.524 0.020 -PL1 NM C41 single 1.450 0.020 1.450 0.020 -PL1 H1E C41 single 1.089 0.010 0.989 0.005 -PL1 H1X C41 single 1.089 0.010 0.989 0.005 -PL1 C42 C43 single 1.510 0.020 1.510 0.020 -PL1 H2E C42 single 1.089 0.010 0.989 0.005 -PL1 H2X C42 single 1.089 0.010 0.989 0.005 -PL1 C43 NN double 1.350 0.020 1.350 0.020 -PL1 S43 C43 single 1.745 0.020 1.745 0.020 -PL1 C44 C45 double 1.387 0.020 1.387 0.020 -PL1 C44 S43 single 1.745 0.020 1.745 0.020 -PL1 H44 C44 single 1.082 0.013 0.975 0.010 -PL1 C45 C46 single 1.490 0.020 1.490 0.020 -PL1 NN C45 single 1.350 0.020 1.350 0.020 -PL1 C46 NO double 1.350 0.020 1.350 0.020 -PL1 S46 C46 single 1.745 0.020 1.745 0.020 -PL1 C47 C48 double 1.387 0.020 1.387 0.020 -PL1 C47 S46 single 1.745 0.020 1.745 0.020 -PL1 H47 C47 single 1.082 0.013 0.975 0.010 -PL1 C48 C49 single 1.490 0.020 1.490 0.020 -PL1 NO C48 single 1.350 0.020 1.350 0.020 -PL1 NP C49 single 1.330 0.020 1.330 0.020 -PL1 C49 O49 double 1.220 0.020 1.220 0.020 -PL1 C5 C6 single 1.524 0.020 1.524 0.020 -PL1 H5E C5 single 1.089 0.010 0.989 0.005 -PL1 H5X C5 single 1.089 0.010 0.989 0.005 -PL1 C52 C51 single 1.524 0.020 1.524 0.020 -PL1 C51 NP single 1.450 0.020 1.450 0.020 -PL1 H6E C51 single 1.089 0.010 0.989 0.005 -PL1 H6X C51 single 1.089 0.010 0.989 0.005 -PL1 C53 C52 single 1.524 0.020 1.524 0.020 -PL1 H7E C52 single 1.089 0.010 0.989 0.005 -PL1 H7X C52 single 1.089 0.010 0.989 0.005 -PL1 NQ C53 single 1.450 0.020 1.450 0.020 -PL1 H8E C53 single 1.089 0.010 0.989 0.005 -PL1 H8X C53 single 1.089 0.010 0.989 0.005 -PL1 C56 C54 single 1.480 0.020 1.480 0.020 -PL1 CE C54 single 1.524 0.020 1.524 0.020 -PL1 C54 NQ single 1.450 0.020 1.450 0.020 -PL1 H54 C54 single 1.089 0.010 0.989 0.005 -PL1 C56 C57 double 1.390 0.020 1.390 0.020 -PL1 C61 C56 single 1.390 0.020 1.390 0.020 -PL1 C57 C58 single 1.390 0.020 1.390 0.020 -PL1 H57 C57 single 1.082 0.013 0.975 0.010 -PL1 C58 C59 double 1.390 0.020 1.390 0.020 -PL1 H58 C58 single 1.082 0.013 0.975 0.010 -PL1 C59 C60 single 1.390 0.020 1.390 0.020 -PL1 H59 C59 single 1.082 0.013 0.975 0.010 -PL1 C6 C7 single 1.480 0.020 1.480 0.020 -PL1 NC C6 single 1.450 0.020 1.450 0.020 -PL1 H6 C6 single 1.089 0.010 0.989 0.005 -PL1 C60 C61 double 1.390 0.020 1.390 0.020 -PL1 H60 C60 single 1.082 0.013 0.975 0.010 -PL1 H61 C61 single 1.082 0.013 0.975 0.010 -PL1 NE C7 double 1.350 0.020 1.350 0.020 -PL1 C7 NG single 1.410 0.020 1.410 0.020 -PL1 C9 C8 double 1.487 0.020 1.487 0.020 -PL1 C8 NE single 1.350 0.020 1.350 0.020 -PL1 NF C8 single 1.355 0.020 1.355 0.020 -PL1 CA C9 single 1.506 0.020 1.506 0.020 -PL1 HAA CA single 1.089 0.010 0.989 0.005 -PL1 HAB CA single 1.089 0.010 0.989 0.005 -PL1 HAC CA single 1.089 0.010 0.989 0.005 -PL1 HBA CB single 1.089 0.010 0.989 0.005 -PL1 HBB CB single 1.089 0.010 0.989 0.005 -PL1 HBC CB single 1.089 0.010 0.989 0.005 -PL1 HCA CC single 1.089 0.010 0.989 0.005 -PL1 HCB CC single 1.089 0.010 0.989 0.005 -PL1 HCC CC single 1.089 0.010 0.989 0.005 -PL1 HDA CD single 1.089 0.010 0.989 0.005 -PL1 HDB CD single 1.089 0.010 0.989 0.005 -PL1 HDC CD single 1.089 0.010 0.989 0.005 -PL1 HEA CE single 1.089 0.010 0.989 0.005 -PL1 HEB CE single 1.089 0.010 0.989 0.005 -PL1 HEC CE single 1.089 0.010 0.989 0.005 -PL1 HA1 NA single 1.016 0.010 0.899 0.007 -PL1 HA2 NA single 1.016 0.010 0.899 0.007 -PL1 HB1 NB single 1.036 0.016 0.914 0.007 -PL1 HB2 NB single 1.036 0.016 0.914 0.007 -PL1 HNC NC single 1.036 0.016 0.914 0.007 -PL1 HD1 ND single 1.016 0.010 0.899 0.007 -PL1 HD2 ND single 1.016 0.010 0.899 0.007 -PL1 HF1 NF single 1.016 0.010 0.899 0.007 -PL1 HF2 NF single 1.016 0.010 0.899 0.007 -PL1 CO NG single 1.890 0.020 1.890 0.020 -PL1 HNH NH single 1.016 0.010 0.899 0.007 -PL1 HNI NI single 1.016 0.010 0.899 0.007 -PL1 HNK NK single 1.016 0.010 0.899 0.007 -PL1 HNL NL single 1.016 0.010 0.899 0.007 -PL1 HNM NM single 1.016 0.010 0.899 0.007 -PL1 HNP NP single 1.016 0.010 0.899 0.007 -PL1 HNQ NQ single 1.036 0.016 0.914 0.007 -PL1 O2P O1P single 1.369 0.020 1.369 0.020 -PL1 O1P CO single 1.825 0.020 1.825 0.020 -PL1 H2P O2P single 0.970 0.012 0.839 0.014 -PL1 HO1 OH1 single 0.970 0.012 0.839 0.014 -PL1 HO2 OH2 single 0.970 0.012 0.839 0.014 -PL1 HO3 OH3 single 0.970 0.012 0.839 0.014 +PL1 NG CO SING n 2.040 0.04 2.040 0.04 +PL1 O1P CO SING n 2.010 0.04 2.010 0.04 +PL1 C1 C2 SINGLE n 1.526 0.0100 1.526 0.0100 +PL1 C1 NA SINGLE n 1.324 0.0120 1.324 0.0120 +PL1 C1 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 +PL1 C10 C12 SINGLE n 1.505 0.0100 1.505 0.0100 +PL1 C10 C9 SINGLE y 1.400 0.0100 1.400 0.0100 +PL1 C10 NG DOUBLE y 1.341 0.0133 1.341 0.0133 +PL1 C12 NH SINGLE n 1.335 0.0138 1.335 0.0138 +PL1 C12 O12 DOUBLE n 1.230 0.0143 1.230 0.0143 +PL1 C13 C14 SINGLE n 1.541 0.0117 1.541 0.0117 +PL1 C13 C30 SINGLE n 1.528 0.0110 1.528 0.0110 +PL1 C13 NH SINGLE n 1.452 0.0112 1.452 0.0112 +PL1 C14 C27 SINGLE n 1.495 0.0124 1.495 0.0124 +PL1 C14 OH1 SINGLE n 1.423 0.0136 1.423 0.0136 +PL1 C2 C3 SINGLE n 1.531 0.0136 1.531 0.0136 +PL1 C2 NB SINGLE n 1.463 0.0162 1.463 0.0162 +PL1 C27 C28 DOUBLE y 1.379 0.0200 1.379 0.0200 +PL1 C27 NJ SINGLE y 1.342 0.0200 1.342 0.0200 +PL1 C28 NI SINGLE y 1.373 0.0100 1.373 0.0100 +PL1 C29 NI SINGLE y 1.335 0.0127 1.335 0.0127 +PL1 C29 NJ DOUBLE y 1.325 0.0108 1.325 0.0108 +PL1 C3 NC SINGLE n 1.469 0.0100 1.469 0.0100 +PL1 C30 NK SINGLE n 1.340 0.0100 1.340 0.0100 +PL1 C30 O30 DOUBLE n 1.235 0.0159 1.235 0.0159 +PL1 C31 C33 SINGLE n 1.536 0.0101 1.536 0.0101 +PL1 C31 CB SINGLE n 1.520 0.0171 1.520 0.0171 +PL1 C31 NK SINGLE n 1.462 0.0113 1.462 0.0113 +PL1 C33 C34 SINGLE n 1.535 0.0100 1.535 0.0100 +PL1 C33 OH2 SINGLE n 1.435 0.0108 1.435 0.0108 +PL1 C34 C36 SINGLE n 1.525 0.0100 1.525 0.0100 +PL1 C34 CC SINGLE n 1.534 0.0134 1.534 0.0134 +PL1 C36 NL SINGLE n 1.343 0.0102 1.343 0.0102 +PL1 C36 O36 DOUBLE n 1.227 0.0169 1.227 0.0169 +PL1 C37 C38 SINGLE n 1.540 0.0100 1.540 0.0100 +PL1 C37 C40 SINGLE n 1.528 0.0111 1.528 0.0111 +PL1 C37 NL SINGLE n 1.455 0.0100 1.455 0.0100 +PL1 C38 CD SINGLE n 1.508 0.0116 1.508 0.0116 +PL1 C38 OH3 SINGLE n 1.426 0.0100 1.426 0.0100 +PL1 C4 C5 SINGLE n 1.513 0.0110 1.513 0.0110 +PL1 C4 ND SINGLE n 1.325 0.0100 1.325 0.0100 +PL1 C4 O4 DOUBLE n 1.236 0.0100 1.236 0.0100 +PL1 C40 NM SINGLE n 1.337 0.0100 1.337 0.0100 +PL1 C40 O40 DOUBLE n 1.235 0.0159 1.235 0.0159 +PL1 C41 C42 SINGLE n 1.519 0.0160 1.519 0.0160 +PL1 C41 NM SINGLE n 1.454 0.0100 1.454 0.0100 +PL1 C42 C43 SINGLE n 1.494 0.0146 1.494 0.0146 +PL1 C43 NN DOUBLE y 1.312 0.0200 1.312 0.0200 +PL1 C43 S43 SINGLE y 1.733 0.0128 1.733 0.0128 +PL1 C44 C45 DOUBLE y 1.358 0.0149 1.358 0.0149 +PL1 C44 S43 SINGLE y 1.709 0.0100 1.709 0.0100 +PL1 C45 C46 SINGLE n 1.451 0.0100 1.451 0.0100 +PL1 C45 NN SINGLE y 1.355 0.0200 1.355 0.0200 +PL1 C46 NO DOUBLE y 1.307 0.0100 1.307 0.0100 +PL1 C46 S46 SINGLE y 1.723 0.0100 1.723 0.0100 +PL1 C47 C48 DOUBLE y 1.358 0.0106 1.358 0.0106 +PL1 C47 S46 SINGLE y 1.707 0.0100 1.707 0.0100 +PL1 C48 C49 SINGLE n 1.485 0.0100 1.485 0.0100 +PL1 C48 NO SINGLE y 1.383 0.0100 1.383 0.0100 +PL1 C49 NP SINGLE n 1.339 0.0100 1.339 0.0100 +PL1 C49 O49 DOUBLE n 1.232 0.0107 1.232 0.0107 +PL1 C5 C6 SINGLE n 1.529 0.0129 1.529 0.0129 +PL1 C51 C52 SINGLE n 1.518 0.0195 1.518 0.0195 +PL1 C51 NP SINGLE n 1.464 0.0100 1.464 0.0100 +PL1 C52 C53 SINGLE n 1.518 0.0100 1.518 0.0100 +PL1 C53 NQ SINGLE n 1.466 0.0142 1.466 0.0142 +PL1 C54 C56 SINGLE n 1.519 0.0100 1.519 0.0100 +PL1 C54 CE SINGLE n 1.520 0.0196 1.520 0.0196 +PL1 C54 NQ SINGLE n 1.469 0.0124 1.469 0.0124 +PL1 C56 C57 DOUBLE y 1.385 0.0186 1.385 0.0186 +PL1 C56 C61 SINGLE y 1.385 0.0186 1.385 0.0186 +PL1 C57 C58 SINGLE y 1.386 0.0131 1.386 0.0131 +PL1 C58 C59 DOUBLE y 1.376 0.0151 1.376 0.0151 +PL1 C59 C60 SINGLE y 1.375 0.0155 1.375 0.0155 +PL1 C6 C7 SINGLE n 1.519 0.0126 1.519 0.0126 +PL1 C6 NC SINGLE n 1.469 0.0100 1.469 0.0100 +PL1 C60 C61 DOUBLE y 1.386 0.0131 1.386 0.0131 +PL1 C7 NE DOUBLE y 1.337 0.0154 1.337 0.0154 +PL1 C7 NG SINGLE y 1.337 0.0154 1.337 0.0154 +PL1 C8 C9 DOUBLE y 1.413 0.0100 1.413 0.0100 +PL1 C8 NE SINGLE y 1.353 0.0143 1.353 0.0143 +PL1 C8 NF SINGLE n 1.344 0.0100 1.344 0.0100 +PL1 C9 CA SINGLE n 1.505 0.0100 1.505 0.0100 +PL1 O1P O2P SINGLE n 1.362 0.0200 1.362 0.0200 +PL1 C13 H13 SINGLE n 1.092 0.0100 0.991 0.0200 +PL1 C14 H14 SINGLE n 1.092 0.0100 0.990 0.0200 +PL1 C2 H2 SINGLE n 1.092 0.0100 0.985 0.0200 +PL1 C28 H28 SINGLE n 1.085 0.0150 0.947 0.0100 +PL1 C29 H29 SINGLE n 1.085 0.0150 0.950 0.0200 +PL1 C3 H3E SINGLE n 1.092 0.0100 0.983 0.0100 +PL1 C3 H3X SINGLE n 1.092 0.0100 0.983 0.0100 +PL1 C31 H31 SINGLE n 1.092 0.0100 0.985 0.0198 +PL1 C33 H33 SINGLE n 1.092 0.0100 0.992 0.0166 +PL1 C34 H34 SINGLE n 1.092 0.0100 0.986 0.0200 +PL1 C37 H37 SINGLE n 1.092 0.0100 0.991 0.0200 +PL1 C38 H38 SINGLE n 1.092 0.0100 0.988 0.0200 +PL1 C41 H1E SINGLE n 1.092 0.0100 0.978 0.0200 +PL1 C41 H1X SINGLE n 1.092 0.0100 0.978 0.0200 +PL1 C42 H2E SINGLE n 1.092 0.0100 0.980 0.0157 +PL1 C42 H2X SINGLE n 1.092 0.0100 0.980 0.0157 +PL1 C44 H44 SINGLE n 1.085 0.0150 0.940 0.0108 +PL1 C47 H47 SINGLE n 1.085 0.0150 0.944 0.0200 +PL1 C5 H5E SINGLE n 1.092 0.0100 0.969 0.0186 +PL1 C5 H5X SINGLE n 1.092 0.0100 0.969 0.0186 +PL1 C51 H6E SINGLE n 1.092 0.0100 0.979 0.0175 +PL1 C51 H6X SINGLE n 1.092 0.0100 0.979 0.0175 +PL1 C52 H7E SINGLE n 1.092 0.0100 0.982 0.0161 +PL1 C52 H7X SINGLE n 1.092 0.0100 0.982 0.0161 +PL1 C53 H8E SINGLE n 1.092 0.0100 0.979 0.0178 +PL1 C53 H8X SINGLE n 1.092 0.0100 0.979 0.0178 +PL1 C54 H54 SINGLE n 1.092 0.0100 0.987 0.0200 +PL1 C57 H57 SINGLE n 1.085 0.0150 0.944 0.0143 +PL1 C58 H58 SINGLE n 1.085 0.0150 0.944 0.0180 +PL1 C59 H59 SINGLE n 1.085 0.0150 0.944 0.0170 +PL1 C6 H6 SINGLE n 1.092 0.0100 0.992 0.0103 +PL1 C60 H60 SINGLE n 1.085 0.0150 0.944 0.0180 +PL1 C61 H61 SINGLE n 1.085 0.0150 0.944 0.0143 +PL1 CA HAA SINGLE n 1.092 0.0100 0.972 0.0144 +PL1 CA HAB SINGLE n 1.092 0.0100 0.972 0.0144 +PL1 CA HAC SINGLE n 1.092 0.0100 0.972 0.0144 +PL1 CB HBA SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CB HBB SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CB HBC SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CC HCA SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CC HCB SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CC HCC SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CD HDA SINGLE n 1.092 0.0100 0.972 0.0156 +PL1 CD HDB SINGLE n 1.092 0.0100 0.972 0.0156 +PL1 CD HDC SINGLE n 1.092 0.0100 0.972 0.0156 +PL1 CE HEA SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CE HEB SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 CE HEC SINGLE n 1.092 0.0100 0.972 0.0148 +PL1 NA HA1 SINGLE n 1.013 0.0120 0.887 0.0200 +PL1 NA HA2 SINGLE n 1.013 0.0120 0.887 0.0200 +PL1 NB HB1 SINGLE n 1.018 0.0520 0.908 0.0200 +PL1 NB HB2 SINGLE n 1.018 0.0520 0.908 0.0200 +PL1 NC HNC SINGLE n 1.018 0.0520 0.888 0.0200 +PL1 ND HD1 SINGLE n 1.013 0.0120 0.887 0.0200 +PL1 ND HD2 SINGLE n 1.013 0.0120 0.887 0.0200 +PL1 NF HF1 SINGLE n 1.013 0.0120 0.875 0.0200 +PL1 NF HF2 SINGLE n 1.013 0.0120 0.875 0.0200 +PL1 NH HNH SINGLE n 1.013 0.0120 0.876 0.0200 +PL1 NI HNI SINGLE n 1.013 0.0120 0.888 0.0200 +PL1 NK HNK SINGLE n 1.013 0.0120 0.860 0.0200 +PL1 NL HNL SINGLE n 1.013 0.0120 0.872 0.0200 +PL1 NM HNM SINGLE n 1.013 0.0120 0.874 0.0200 +PL1 NP HNP SINGLE n 1.013 0.0120 0.868 0.0200 +PL1 NQ HNQ SINGLE n 1.018 0.0520 0.888 0.0200 +PL1 O2P H2P SINGLE n 0.966 0.0059 0.868 0.0200 +PL1 OH1 HO1 SINGLE n 0.972 0.0180 0.853 0.0200 +PL1 OH2 HO2 SINGLE n 0.972 0.0180 0.864 0.0200 +PL1 OH3 HO3 SINGLE n 0.972 0.0180 0.864 0.0200 loop_ _chem_comp_angle.comp_id @@ -497,267 +651,266 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PL1 O49 C49 NP 123.000 3.000 -PL1 O49 C49 C48 120.500 3.000 -PL1 NP C49 C48 120.000 3.000 -PL1 C49 NP HNP 120.000 3.000 -PL1 C49 NP C51 121.500 3.000 -PL1 HNP NP C51 118.500 3.000 -PL1 NP C51 H6E 109.470 3.000 -PL1 NP C51 H6X 109.470 3.000 -PL1 NP C51 C52 112.000 3.000 -PL1 H6E C51 H6X 107.900 3.000 -PL1 H6E C51 C52 109.470 3.000 -PL1 H6X C51 C52 109.470 3.000 -PL1 C51 C52 H7E 109.470 3.000 -PL1 C51 C52 H7X 109.470 3.000 -PL1 C51 C52 C53 111.000 3.000 -PL1 H7E C52 H7X 107.900 3.000 -PL1 H7E C52 C53 109.470 3.000 -PL1 H7X C52 C53 109.470 3.000 -PL1 C52 C53 H8E 109.470 3.000 -PL1 C52 C53 H8X 109.470 3.000 -PL1 C52 C53 NQ 112.000 3.000 -PL1 H8E C53 H8X 107.900 3.000 -PL1 H8E C53 NQ 109.470 3.000 -PL1 H8X C53 NQ 109.470 3.000 -PL1 C53 NQ HNQ 118.500 3.000 -PL1 C53 NQ C54 120.000 3.000 -PL1 HNQ NQ C54 118.500 3.000 -PL1 NQ C54 H54 108.550 3.000 -PL1 NQ C54 CE 110.000 3.000 -PL1 NQ C54 C56 109.470 3.000 -PL1 H54 C54 CE 108.340 3.000 -PL1 H54 C54 C56 109.470 3.000 -PL1 CE C54 C56 109.470 3.000 -PL1 C54 CE HEC 109.470 3.000 -PL1 C54 CE HEB 109.470 3.000 -PL1 C54 CE HEA 109.470 3.000 -PL1 HEC CE HEB 109.470 3.000 -PL1 HEC CE HEA 109.470 3.000 -PL1 HEB CE HEA 109.470 3.000 -PL1 C54 C56 C61 120.000 3.000 -PL1 C54 C56 C57 120.000 3.000 -PL1 C61 C56 C57 120.000 3.000 -PL1 C56 C61 H61 120.000 3.000 -PL1 C56 C61 C60 120.000 3.000 -PL1 H61 C61 C60 120.000 3.000 -PL1 C61 C60 H60 120.000 3.000 -PL1 C61 C60 C59 120.000 3.000 -PL1 H60 C60 C59 120.000 3.000 -PL1 C60 C59 H59 120.000 3.000 -PL1 C60 C59 C58 120.000 3.000 -PL1 H59 C59 C58 120.000 3.000 -PL1 C59 C58 H58 120.000 3.000 -PL1 C59 C58 C57 120.000 3.000 -PL1 H58 C58 C57 120.000 3.000 -PL1 C58 C57 H57 120.000 3.000 -PL1 C58 C57 C56 120.000 3.000 -PL1 H57 C57 C56 120.000 3.000 -PL1 C49 C48 NO 126.000 3.000 -PL1 C49 C48 C47 126.000 3.000 -PL1 NO C48 C47 108.000 3.000 -PL1 C48 NO C46 108.000 3.000 -PL1 NO C46 S46 108.000 3.000 -PL1 NO C46 C45 108.000 3.000 -PL1 S46 C46 C45 108.000 3.000 -PL1 C46 S46 C47 97.731 3.000 -PL1 S46 C47 H47 108.000 3.000 -PL1 S46 C47 C48 108.000 3.000 -PL1 H47 C47 C48 126.000 3.000 -PL1 C46 C45 NN 108.000 3.000 -PL1 C46 C45 C44 108.000 3.000 -PL1 NN C45 C44 108.000 3.000 -PL1 C45 NN C43 108.000 3.000 -PL1 NN C43 S43 108.000 3.000 -PL1 NN C43 C42 126.000 3.000 -PL1 S43 C43 C42 108.000 3.000 -PL1 C43 S43 C44 97.602 3.000 -PL1 S43 C44 H44 108.000 3.000 -PL1 S43 C44 C45 108.000 3.000 -PL1 H44 C44 C45 126.000 3.000 -PL1 C43 C42 H2E 109.470 3.000 -PL1 C43 C42 H2X 109.470 3.000 -PL1 C43 C42 C41 109.470 3.000 -PL1 H2E C42 H2X 107.900 3.000 -PL1 H2E C42 C41 109.470 3.000 -PL1 H2X C42 C41 109.470 3.000 -PL1 C42 C41 H1E 109.470 3.000 -PL1 C42 C41 H1X 109.470 3.000 -PL1 C42 C41 NM 112.000 3.000 -PL1 H1E C41 H1X 107.900 3.000 -PL1 H1E C41 NM 109.470 3.000 -PL1 H1X C41 NM 109.470 3.000 -PL1 C41 NM HNM 118.500 3.000 -PL1 C41 NM C40 121.500 3.000 -PL1 HNM NM C40 120.000 3.000 -PL1 NM C40 O40 123.000 3.000 -PL1 NM C40 C37 116.500 3.000 -PL1 O40 C40 C37 120.500 3.000 -PL1 C40 C37 H37 108.810 3.000 -PL1 C40 C37 C38 109.470 3.000 -PL1 C40 C37 NL 111.600 3.000 -PL1 H37 C37 C38 108.340 3.000 -PL1 H37 C37 NL 108.550 3.000 -PL1 C38 C37 NL 110.000 3.000 -PL1 C37 C38 H38 108.340 3.000 -PL1 C37 C38 OH3 109.470 3.000 -PL1 C37 C38 CD 111.000 3.000 -PL1 H38 C38 OH3 109.470 3.000 -PL1 H38 C38 CD 108.340 3.000 -PL1 OH3 C38 CD 109.470 3.000 -PL1 C38 OH3 HO3 109.470 3.000 -PL1 C38 CD HDC 109.470 3.000 -PL1 C38 CD HDB 109.470 3.000 -PL1 C38 CD HDA 109.470 3.000 -PL1 HDC CD HDB 109.470 3.000 -PL1 HDC CD HDA 109.470 3.000 -PL1 HDB CD HDA 109.470 3.000 -PL1 C37 NL HNL 118.500 3.000 -PL1 C37 NL C36 121.500 3.000 -PL1 HNL NL C36 120.000 3.000 -PL1 NL C36 O36 123.000 3.000 -PL1 NL C36 C34 116.500 3.000 -PL1 O36 C36 C34 120.500 3.000 -PL1 C36 C34 H34 108.810 3.000 -PL1 C36 C34 CC 109.470 3.000 -PL1 C36 C34 C33 109.470 3.000 -PL1 H34 C34 CC 108.340 3.000 -PL1 H34 C34 C33 108.340 3.000 -PL1 CC C34 C33 111.000 3.000 -PL1 C34 CC HCC 109.470 3.000 -PL1 C34 CC HCB 109.470 3.000 -PL1 C34 CC HCA 109.470 3.000 -PL1 HCC CC HCB 109.470 3.000 -PL1 HCC CC HCA 109.470 3.000 -PL1 HCB CC HCA 109.470 3.000 -PL1 C34 C33 H33 108.340 3.000 -PL1 C34 C33 OH2 109.470 3.000 -PL1 C34 C33 C31 111.000 3.000 -PL1 H33 C33 OH2 109.470 3.000 -PL1 H33 C33 C31 108.340 3.000 -PL1 OH2 C33 C31 109.470 3.000 -PL1 C33 OH2 HO2 109.470 3.000 -PL1 C33 C31 H31 108.340 3.000 -PL1 C33 C31 CB 111.000 3.000 -PL1 C33 C31 NK 110.000 3.000 -PL1 H31 C31 CB 108.340 3.000 -PL1 H31 C31 NK 108.550 3.000 -PL1 CB C31 NK 110.000 3.000 -PL1 C31 CB HBC 109.470 3.000 -PL1 C31 CB HBB 109.470 3.000 -PL1 C31 CB HBA 109.470 3.000 -PL1 HBC CB HBB 109.470 3.000 -PL1 HBC CB HBA 109.470 3.000 -PL1 HBB CB HBA 109.470 3.000 -PL1 C31 NK HNK 118.500 3.000 -PL1 C31 NK C30 121.500 3.000 -PL1 HNK NK C30 120.000 3.000 -PL1 NK C30 O30 123.000 3.000 -PL1 NK C30 C13 116.500 3.000 -PL1 O30 C30 C13 120.500 3.000 -PL1 C30 C13 H13 108.810 3.000 -PL1 C30 C13 C14 109.470 3.000 -PL1 C30 C13 NH 111.600 3.000 -PL1 H13 C13 C14 108.340 3.000 -PL1 H13 C13 NH 108.550 3.000 -PL1 C14 C13 NH 110.000 3.000 -PL1 C13 C14 H14 108.340 3.000 -PL1 C13 C14 OH1 109.470 3.000 -PL1 C13 C14 C27 109.470 3.000 -PL1 H14 C14 OH1 109.470 3.000 -PL1 H14 C14 C27 109.470 3.000 -PL1 OH1 C14 C27 109.500 3.000 -PL1 C14 OH1 HO1 109.470 3.000 -PL1 C14 C27 NJ 126.000 3.000 -PL1 C14 C27 C28 108.000 3.000 -PL1 NJ C27 C28 108.000 3.000 -PL1 C27 NJ C29 108.000 3.000 -PL1 NJ C29 H29 126.000 3.000 -PL1 NJ C29 NI 108.000 3.000 -PL1 H29 C29 NI 126.000 3.000 -PL1 C29 NI HNI 126.000 3.000 -PL1 C29 NI C28 108.000 3.000 -PL1 HNI NI C28 126.000 3.000 -PL1 NI C28 H28 126.000 3.000 -PL1 NI C28 C27 108.000 3.000 -PL1 H28 C28 C27 126.000 3.000 -PL1 C13 NH HNH 118.500 3.000 -PL1 C13 NH C12 121.500 3.000 -PL1 HNH NH C12 120.000 3.000 -PL1 NH C12 O12 123.000 3.000 -PL1 NH C12 C10 120.000 3.000 -PL1 O12 C12 C10 120.500 3.000 -PL1 C12 C10 NG 120.000 3.000 -PL1 C12 C10 C9 120.000 3.000 -PL1 NG C10 C9 120.000 3.000 -PL1 C10 NG CO 120.000 3.000 -PL1 C10 NG C7 120.000 3.000 -PL1 CO NG C7 120.000 3.000 -PL1 NG CO O1P 180.000 3.000 -PL1 CO O1P O2P 120.000 3.000 -PL1 O1P O2P H2P 120.000 3.000 -PL1 NG C7 NE 120.000 3.000 -PL1 NG C7 C6 120.000 3.000 -PL1 NE C7 C6 120.000 3.000 -PL1 C7 NE C8 120.000 3.000 -PL1 NE C8 NF 120.000 3.000 -PL1 NE C8 C9 120.000 3.000 -PL1 NF C8 C9 120.000 3.000 -PL1 C8 NF HF2 120.000 3.000 -PL1 C8 NF HF1 120.000 3.000 -PL1 HF2 NF HF1 120.000 3.000 -PL1 C8 C9 CA 120.000 3.000 -PL1 C8 C9 C10 120.000 3.000 -PL1 CA C9 C10 120.000 3.000 -PL1 C9 CA HAC 109.470 3.000 -PL1 C9 CA HAB 109.470 3.000 -PL1 C9 CA HAA 109.470 3.000 -PL1 HAC CA HAB 109.470 3.000 -PL1 HAC CA HAA 109.470 3.000 -PL1 HAB CA HAA 109.470 3.000 -PL1 C7 C6 H6 109.470 3.000 -PL1 C7 C6 C5 109.470 3.000 -PL1 C7 C6 NC 109.470 3.000 -PL1 H6 C6 C5 108.340 3.000 -PL1 H6 C6 NC 108.550 3.000 -PL1 C5 C6 NC 110.000 3.000 -PL1 C6 C5 H5E 109.470 3.000 -PL1 C6 C5 H5X 109.470 3.000 -PL1 C6 C5 C4 109.470 3.000 -PL1 H5E C5 H5X 107.900 3.000 -PL1 H5E C5 C4 109.470 3.000 -PL1 H5X C5 C4 109.470 3.000 -PL1 C5 C4 O4 120.500 3.000 -PL1 C5 C4 ND 116.500 3.000 -PL1 O4 C4 ND 123.000 3.000 -PL1 C4 ND HD2 120.000 3.000 -PL1 C4 ND HD1 120.000 3.000 -PL1 HD2 ND HD1 120.000 3.000 -PL1 C6 NC HNC 118.500 3.000 -PL1 C6 NC C3 120.000 3.000 -PL1 HNC NC C3 118.500 3.000 -PL1 NC C3 H3E 109.470 3.000 -PL1 NC C3 H3X 109.470 3.000 -PL1 NC C3 C2 110.000 3.000 -PL1 H3E C3 H3X 107.900 3.000 -PL1 H3E C3 C2 109.470 3.000 -PL1 H3X C3 C2 109.470 3.000 -PL1 C3 C2 H2 108.340 3.000 -PL1 C3 C2 NB 109.470 3.000 -PL1 C3 C2 C1 109.470 3.000 -PL1 H2 C2 NB 109.470 3.000 -PL1 H2 C2 C1 108.810 3.000 -PL1 NB C2 C1 109.470 3.000 -PL1 C2 NB HB2 120.000 3.000 -PL1 C2 NB HB1 120.000 3.000 -PL1 HB2 NB HB1 120.000 3.000 -PL1 C2 C1 O1 120.500 3.000 -PL1 C2 C1 NA 120.000 3.000 -PL1 O1 C1 NA 123.000 3.000 -PL1 C1 NA HA2 120.000 3.000 -PL1 C1 NA HA1 120.000 3.000 -PL1 HA2 NA HA1 120.000 3.000 +PL1 CO NG C10 120.9065 5.0 +PL1 CO NG C7 120.9065 5.0 +PL1 CO O1P O2P 109.47 5.0 +PL1 C2 C1 NA 116.297 1.63 +PL1 C2 C1 O1 120.428 1.91 +PL1 NA C1 O1 123.275 1.50 +PL1 C12 C10 C9 121.993 1.50 +PL1 C12 C10 NG 116.320 1.50 +PL1 C9 C10 NG 121.687 1.50 +PL1 C10 C12 NH 115.421 1.50 +PL1 C10 C12 O12 120.977 1.50 +PL1 NH C12 O12 123.602 1.50 +PL1 C14 C13 C30 110.660 3.00 +PL1 C14 C13 NH 112.239 1.50 +PL1 C14 C13 H13 108.364 1.50 +PL1 C30 C13 NH 110.703 3.00 +PL1 C30 C13 H13 108.054 1.98 +PL1 NH C13 H13 108.164 1.50 +PL1 C13 C14 C27 111.290 3.00 +PL1 C13 C14 OH1 108.409 3.00 +PL1 C13 C14 H14 108.823 1.50 +PL1 C27 C14 OH1 110.303 3.00 +PL1 C27 C14 H14 108.154 1.50 +PL1 OH1 C14 H14 108.156 1.50 +PL1 C1 C2 C3 110.513 3.00 +PL1 C1 C2 NB 111.472 3.00 +PL1 C1 C2 H2 108.054 1.98 +PL1 C3 C2 NB 111.845 3.00 +PL1 C3 C2 H2 107.998 1.50 +PL1 NB C2 H2 108.674 3.00 +PL1 C14 C27 C28 130.076 3.00 +PL1 C14 C27 NJ 121.219 3.00 +PL1 C28 C27 NJ 108.705 1.50 +PL1 C27 C28 NI 106.860 1.50 +PL1 C27 C28 H28 127.696 3.00 +PL1 NI C28 H28 125.444 3.00 +PL1 NI C29 NJ 111.513 1.50 +PL1 NI C29 H29 124.120 2.88 +PL1 NJ C29 H29 124.375 1.50 +PL1 C2 C3 NC 111.845 3.00 +PL1 C2 C3 H3E 109.115 1.50 +PL1 C2 C3 H3X 109.115 1.50 +PL1 NC C3 H3E 109.328 1.50 +PL1 NC C3 H3X 109.328 1.50 +PL1 H3E C3 H3X 108.018 1.50 +PL1 C13 C30 NK 116.425 2.13 +PL1 C13 C30 O30 120.574 1.91 +PL1 NK C30 O30 123.001 1.50 +PL1 C33 C31 CB 111.610 2.87 +PL1 C33 C31 NK 109.806 2.45 +PL1 C33 C31 H31 107.561 1.50 +PL1 CB C31 NK 109.815 2.23 +PL1 CB C31 H31 107.245 2.01 +PL1 NK C31 H31 108.053 1.50 +PL1 C31 C33 C34 113.977 1.50 +PL1 C31 C33 OH2 109.134 3.00 +PL1 C31 C33 H33 108.357 1.68 +PL1 C34 C33 OH2 108.859 3.00 +PL1 C34 C33 H33 107.982 1.50 +PL1 OH2 C33 H33 107.403 1.50 +PL1 C33 C34 C36 108.743 3.00 +PL1 C33 C34 CC 111.770 2.38 +PL1 C33 C34 H34 107.727 1.82 +PL1 C36 C34 CC 109.600 1.58 +PL1 C36 C34 H34 108.483 1.50 +PL1 CC C34 H34 107.852 3.00 +PL1 C34 C36 NL 116.542 2.02 +PL1 C34 C36 O36 121.264 2.25 +PL1 NL C36 O36 122.194 1.57 +PL1 C38 C37 C40 111.013 1.50 +PL1 C38 C37 NL 110.772 3.00 +PL1 C38 C37 H37 107.919 1.50 +PL1 C40 C37 NL 113.315 1.50 +PL1 C40 C37 H37 107.554 1.50 +PL1 NL C37 H37 107.578 1.50 +PL1 C37 C38 CD 112.541 2.53 +PL1 C37 C38 OH3 109.366 3.00 +PL1 C37 C38 H38 108.068 3.00 +PL1 CD C38 OH3 109.974 3.00 +PL1 CD C38 H38 109.170 2.61 +PL1 OH3 C38 H38 109.323 1.86 +PL1 C5 C4 ND 116.383 1.69 +PL1 C5 C4 O4 121.266 2.07 +PL1 ND C4 O4 122.351 1.50 +PL1 C37 C40 NM 116.523 2.13 +PL1 C37 C40 O40 120.344 1.51 +PL1 NM C40 O40 123.133 1.50 +PL1 C42 C41 NM 112.282 3.00 +PL1 C42 C41 H1E 108.978 3.00 +PL1 C42 C41 H1X 108.978 3.00 +PL1 NM C41 H1E 108.798 1.50 +PL1 NM C41 H1X 108.798 1.50 +PL1 H1E C41 H1X 108.530 3.00 +PL1 C41 C42 C43 112.494 1.50 +PL1 C41 C42 H2E 108.873 1.50 +PL1 C41 C42 H2X 108.873 1.50 +PL1 C43 C42 H2E 108.575 1.50 +PL1 C43 C42 H2X 108.575 1.50 +PL1 H2E C42 H2X 107.743 1.50 +PL1 C42 C43 NN 124.854 3.00 +PL1 C42 C43 S43 123.473 1.58 +PL1 NN C43 S43 111.673 1.50 +PL1 C45 C44 S43 108.978 1.50 +PL1 C45 C44 H44 126.015 1.50 +PL1 S43 C44 H44 125.007 2.49 +PL1 C44 C45 C46 128.323 1.50 +PL1 C44 C45 NN 112.022 1.50 +PL1 C46 C45 NN 119.654 3.00 +PL1 C45 C46 NO 124.906 1.50 +PL1 C45 C46 S46 121.422 1.50 +PL1 NO C46 S46 113.672 1.50 +PL1 C48 C47 S46 109.907 1.50 +PL1 C48 C47 H47 125.766 1.50 +PL1 S46 C47 H47 124.326 2.49 +PL1 C47 C48 C49 124.598 1.50 +PL1 C47 C48 NO 114.103 1.50 +PL1 C49 C48 NO 121.300 3.00 +PL1 C48 C49 NP 115.399 1.72 +PL1 C48 C49 O49 122.372 1.50 +PL1 NP C49 O49 122.229 1.50 +PL1 C4 C5 C6 113.392 3.00 +PL1 C4 C5 H5E 108.979 1.50 +PL1 C4 C5 H5X 108.979 1.50 +PL1 C6 C5 H5E 109.012 1.50 +PL1 C6 C5 H5X 109.012 1.50 +PL1 H5E C5 H5X 107.704 3.00 +PL1 C52 C51 NP 112.278 3.00 +PL1 C52 C51 H6E 109.341 1.50 +PL1 C52 C51 H6X 109.341 1.50 +PL1 NP C51 H6E 109.015 1.50 +PL1 NP C51 H6X 109.015 1.50 +PL1 H6E C51 H6X 107.932 1.94 +PL1 C51 C52 C53 113.297 3.00 +PL1 C51 C52 H7E 108.968 1.50 +PL1 C51 C52 H7X 108.968 1.50 +PL1 C53 C52 H7E 108.968 1.50 +PL1 C53 C52 H7X 108.968 1.50 +PL1 H7E C52 H7X 107.601 2.35 +PL1 C52 C53 NQ 111.722 3.00 +PL1 C52 C53 H8E 109.341 1.50 +PL1 C52 C53 H8X 109.341 1.50 +PL1 NQ C53 H8E 109.455 1.50 +PL1 NQ C53 H8X 109.455 1.50 +PL1 H8E C53 H8X 107.932 1.94 +PL1 C56 C54 CE 112.481 2.63 +PL1 C56 C54 NQ 111.975 3.00 +PL1 C56 C54 H54 107.894 1.50 +PL1 CE C54 NQ 108.948 1.50 +PL1 CE C54 H54 108.017 1.50 +PL1 NQ C54 H54 107.786 1.50 +PL1 C54 C56 C57 120.770 2.40 +PL1 C54 C56 C61 120.770 2.40 +PL1 C57 C56 C61 118.461 1.50 +PL1 C56 C57 C58 120.630 1.50 +PL1 C56 C57 H57 119.655 1.50 +PL1 C58 C57 H57 119.715 1.50 +PL1 C57 C58 C59 120.196 1.50 +PL1 C57 C58 H58 119.847 1.50 +PL1 C59 C58 H58 119.957 1.50 +PL1 C58 C59 C60 119.888 1.50 +PL1 C58 C59 H59 120.056 1.50 +PL1 C60 C59 H59 120.056 1.50 +PL1 C5 C6 C7 111.565 3.00 +PL1 C5 C6 NC 110.980 1.50 +PL1 C5 C6 H6 107.907 1.76 +PL1 C7 C6 NC 112.385 3.00 +PL1 C7 C6 H6 109.144 1.50 +PL1 NC C6 H6 108.206 1.50 +PL1 C59 C60 C61 120.196 1.50 +PL1 C59 C60 H60 119.957 1.50 +PL1 C61 C60 H60 119.847 1.50 +PL1 C56 C61 C60 120.630 1.50 +PL1 C56 C61 H61 119.655 1.50 +PL1 C60 C61 H61 119.715 1.50 +PL1 C6 C7 NE 117.893 2.50 +PL1 C6 C7 NG 117.893 2.50 +PL1 NE C7 NG 124.213 3.00 +PL1 C9 C8 NE 121.480 1.50 +PL1 C9 C8 NF 121.970 1.50 +PL1 NE C8 NF 116.550 1.50 +PL1 C10 C9 C8 117.057 1.50 +PL1 C10 C9 CA 122.436 1.59 +PL1 C8 C9 CA 120.507 1.50 +PL1 C9 CA HAA 109.574 1.50 +PL1 C9 CA HAB 109.574 1.50 +PL1 C9 CA HAC 109.574 1.50 +PL1 HAA CA HAB 109.334 1.91 +PL1 HAA CA HAC 109.334 1.91 +PL1 HAB CA HAC 109.334 1.91 +PL1 C31 CB HBA 109.542 1.50 +PL1 C31 CB HBB 109.542 1.50 +PL1 C31 CB HBC 109.542 1.50 +PL1 HBA CB HBB 109.365 1.60 +PL1 HBA CB HBC 109.365 1.60 +PL1 HBB CB HBC 109.365 1.60 +PL1 C34 CC HCA 109.467 1.50 +PL1 C34 CC HCB 109.467 1.50 +PL1 C34 CC HCC 109.467 1.50 +PL1 HCA CC HCB 109.390 1.50 +PL1 HCA CC HCC 109.390 1.50 +PL1 HCB CC HCC 109.390 1.50 +PL1 C38 CD HDA 109.532 1.50 +PL1 C38 CD HDB 109.532 1.50 +PL1 C38 CD HDC 109.532 1.50 +PL1 HDA CD HDB 109.425 1.50 +PL1 HDA CD HDC 109.425 1.50 +PL1 HDB CD HDC 109.425 1.50 +PL1 C54 CE HEA 109.547 1.50 +PL1 C54 CE HEB 109.547 1.50 +PL1 C54 CE HEC 109.547 1.50 +PL1 HEA CE HEB 109.412 1.50 +PL1 HEA CE HEC 109.412 1.50 +PL1 HEB CE HEC 109.412 1.50 +PL1 C1 NA HA1 119.943 3.00 +PL1 C1 NA HA2 119.943 3.00 +PL1 HA1 NA HA2 120.114 3.00 +PL1 C2 NB HB1 109.631 3.00 +PL1 C2 NB HB2 109.631 3.00 +PL1 HB1 NB HB2 108.140 3.00 +PL1 C3 NC C6 112.679 1.50 +PL1 C3 NC HNC 108.653 3.00 +PL1 C6 NC HNC 109.458 3.00 +PL1 C4 ND HD1 119.917 2.87 +PL1 C4 ND HD2 119.917 2.87 +PL1 HD1 ND HD2 120.165 3.00 +PL1 C7 NE C8 117.376 2.64 +PL1 C8 NF HF1 119.897 3.00 +PL1 C8 NF HF2 119.897 3.00 +PL1 HF1 NF HF2 120.206 3.00 +PL1 C10 NG C7 118.187 2.37 +PL1 C12 NH C13 122.102 3.00 +PL1 C12 NH HNH 118.746 1.68 +PL1 C13 NH HNH 119.152 3.00 +PL1 C28 NI C29 107.130 3.00 +PL1 C28 NI HNI 126.020 3.00 +PL1 C29 NI HNI 126.851 3.00 +PL1 C27 NJ C29 105.785 1.50 +PL1 C30 NK C31 123.404 3.00 +PL1 C30 NK HNK 119.057 3.00 +PL1 C31 NK HNK 117.539 3.00 +PL1 C36 NL C37 122.304 2.97 +PL1 C36 NL HNL 118.561 3.00 +PL1 C37 NL HNL 119.134 2.90 +PL1 C40 NM C41 123.167 3.00 +PL1 C40 NM HNM 118.665 3.00 +PL1 C41 NM HNM 118.168 3.00 +PL1 C43 NN C45 104.508 3.00 +PL1 C46 NO C48 107.974 3.00 +PL1 C49 NP C51 122.641 3.00 +PL1 C49 NP HNP 118.815 1.56 +PL1 C51 NP HNP 118.545 1.61 +PL1 C53 NQ C54 112.679 1.50 +PL1 C53 NQ HNQ 108.514 1.50 +PL1 C54 NQ HNQ 109.311 3.00 +PL1 O1P O2P H2P 109.712 3.00 +PL1 C14 OH1 HO1 108.896 3.00 +PL1 C33 OH2 HO2 109.029 3.00 +PL1 C38 OH3 HO3 109.544 3.00 +PL1 C43 S43 C44 102.818 3.00 +PL1 C46 S46 C47 94.344 1.50 loop_ _chem_comp_tor.comp_id @@ -769,83 +922,80 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PL1 CONST_1 O49 C49 NP C51 0.000 0.000 0 -PL1 var_1 C49 NP C51 C52 -179.999 20.000 3 -PL1 var_2 NP C51 C52 C53 179.980 20.000 3 -PL1 var_3 C51 C52 C53 NQ -179.971 20.000 3 -PL1 var_4 C52 C53 NQ C54 -179.975 20.000 3 -PL1 var_5 C53 NQ C54 C56 -155.031 20.000 3 -PL1 var_6 NQ C54 CE HEA 59.964 20.000 3 -PL1 var_7 NQ C54 C56 C61 -40.250 20.000 1 -PL1 CONST_2 C54 C56 C57 C58 180.000 0.000 0 -PL1 CONST_3 C54 C56 C61 C60 180.000 0.000 0 -PL1 CONST_4 C56 C61 C60 C59 0.000 0.000 0 -PL1 CONST_5 C61 C60 C59 C58 0.000 0.000 0 -PL1 CONST_6 C60 C59 C58 C57 0.000 0.000 0 -PL1 CONST_7 C59 C58 C57 C56 0.000 0.000 0 -PL1 var_8 O49 C49 C48 NO -179.753 20.000 1 -PL1 CONST_8 C49 C48 NO C46 180.000 0.000 0 -PL1 CONST_9 C48 NO C46 C45 180.000 0.000 0 -PL1 CONST_10 NO C46 S46 C47 0.000 0.000 0 -PL1 CONST_11 C46 S46 C47 C48 0.000 0.000 0 -PL1 CONST_12 S46 C47 C48 C49 180.000 0.000 0 -PL1 CONST_13 NO C46 C45 NN 180.000 0.000 0 -PL1 CONST_14 C46 C45 NN C43 180.000 0.000 0 -PL1 CONST_15 C45 NN C43 C42 180.000 0.000 0 -PL1 CONST_16 NN C43 S43 C44 0.000 0.000 0 -PL1 CONST_17 C43 S43 C44 C45 0.000 0.000 0 -PL1 CONST_18 S43 C44 C45 C46 180.000 0.000 0 -PL1 var_9 NN C43 C42 C41 89.679 20.000 2 -PL1 var_10 C43 C42 C41 NM 179.957 20.000 3 -PL1 var_11 C42 C41 NM C40 -179.999 20.000 3 -PL1 CONST_19 C41 NM C40 C37 180.000 0.000 0 -PL1 var_12 NM C40 C37 NL 159.666 20.000 3 -PL1 var_13 C40 C37 C38 CD -177.977 20.000 3 -PL1 var_14 C37 C38 OH3 HO3 59.988 20.000 1 -PL1 var_15 C37 C38 CD HDA -173.294 20.000 3 -PL1 var_16 C40 C37 NL C36 -155.010 20.000 3 -PL1 CONST_20 C37 NL C36 C34 180.000 0.000 0 -PL1 var_17 NL C36 C34 C33 -179.986 20.000 3 -PL1 var_18 C36 C34 CC HCA 176.454 20.000 3 -PL1 var_19 C36 C34 C33 C31 176.288 20.000 3 -PL1 var_20 C34 C33 OH2 HO2 -59.993 20.000 1 -PL1 var_21 C34 C33 C31 NK -60.761 20.000 3 -PL1 var_22 C33 C31 CB HBA -55.565 20.000 3 -PL1 var_23 C33 C31 NK C30 154.989 20.000 3 -PL1 CONST_21 C31 NK C30 C13 180.000 0.000 0 -PL1 var_24 NK C30 C13 NH 156.288 20.000 3 -PL1 var_25 C30 C13 C14 C27 175.934 20.000 3 -PL1 var_26 C13 C14 OH1 HO1 -65.708 20.000 1 -PL1 var_27 C13 C14 C27 NJ -55.284 20.000 1 -PL1 CONST_22 C14 C27 C28 NI 180.000 0.000 0 -PL1 CONST_23 C14 C27 NJ C29 180.000 0.000 0 -PL1 CONST_24 C27 NJ C29 NI 0.000 0.000 0 -PL1 CONST_25 NJ C29 NI C28 0.000 0.000 0 -PL1 CONST_26 C29 NI C28 C27 0.000 0.000 0 -PL1 var_28 C30 C13 NH C12 -134.059 20.000 3 -PL1 CONST_27 C13 NH C12 C10 180.000 0.000 0 -PL1 var_29 NH C12 C10 NG -92.186 20.000 1 -PL1 CONST_28 C12 C10 C9 C8 180.000 0.000 0 -PL1 CONST_29 C12 C10 NG C7 180.000 0.000 0 -PL1 var_30 C10 NG CO O1P 180.000 20.000 1 -PL1 var_31 O2P O1P CO NG 180.000 20.000 1 -PL1 var_32 CO O1P O2P H2P 176.297 20.000 1 -PL1 CONST_30 C10 NG C7 C6 180.000 0.000 0 -PL1 CONST_31 NG C7 NE C8 0.000 0.000 0 -PL1 CONST_32 C7 NE C8 C9 0.000 0.000 0 -PL1 CONST_33 NE C8 NF HF1 179.933 0.000 0 -PL1 CONST_34 NE C8 C9 CA 180.000 0.000 0 -PL1 var_33 C8 C9 CA HAA -94.243 20.000 1 -PL1 var_34 NG C7 C6 NC 119.252 20.000 1 -PL1 var_35 C7 C6 C5 C4 62.744 20.000 3 -PL1 var_36 C6 C5 C4 ND -174.926 20.000 3 -PL1 CONST_35 C5 C4 ND HD1 0.000 0.000 0 -PL1 var_37 C7 C6 NC C3 -154.849 20.000 3 -PL1 var_38 C6 NC C3 C2 -176.220 20.000 3 -PL1 var_39 NC C3 C2 C1 -174.996 20.000 3 -PL1 var_40 C3 C2 NB HB1 -60.018 20.000 1 -PL1 var_41 C3 C2 C1 NA -80.035 20.000 3 -PL1 CONST_36 C2 C1 NA HA1 0.000 0.000 0 +PL1 sp2_sp2_1 C2 C1 NA HA1 180.000 5.0 2 +PL1 sp2_sp3_1 NA C1 C2 C3 0.000 20.0 6 +PL1 sp2_sp2_2 C13 C30 NK C31 180.000 5.0 2 +PL1 sp3_sp3_1 CB C31 C33 C34 180.000 10.0 3 +PL1 sp3_sp3_2 C33 C31 CB HBA 180.000 10.0 3 +PL1 sp2_sp3_2 C30 NK C31 C33 0.000 20.0 6 +PL1 sp3_sp3_3 C31 C33 C34 C36 180.000 10.0 3 +PL1 sp3_sp3_4 C31 C33 OH2 HO2 180.000 10.0 3 +PL1 sp2_sp3_3 NL C36 C34 C33 0.000 20.0 6 +PL1 sp3_sp3_5 C33 C34 CC HCA 180.000 10.0 3 +PL1 sp2_sp2_3 C34 C36 NL C37 180.000 5.0 2 +PL1 sp3_sp3_6 C40 C37 C38 CD 180.000 10.0 3 +PL1 sp2_sp3_4 NM C40 C37 C38 0.000 20.0 6 +PL1 sp2_sp3_5 C36 NL C37 C38 0.000 20.0 6 +PL1 sp3_sp3_7 C37 C38 CD HDA 180.000 10.0 3 +PL1 sp3_sp3_8 C37 C38 OH3 HO3 180.000 10.0 3 +PL1 sp2_sp3_6 ND C4 C5 C6 120.000 20.0 6 +PL1 sp2_sp2_4 C5 C4 ND HD1 180.000 5.0 2 +PL1 sp2_sp2_5 C37 C40 NM C41 180.000 5.0 2 +PL1 sp3_sp3_9 NM C41 C42 C43 180.000 10.0 3 +PL1 sp2_sp3_7 C40 NM C41 C42 120.000 20.0 6 +PL1 sp2_sp2_6 C9 C10 C12 NH 180.000 5.0 2 +PL1 const_0 C12 C10 C9 CA 0.000 0.0 1 +PL1 const_1 C12 C10 NG C7 180.000 0.0 1 +PL1 sp2_sp3_8 NN C43 C42 C41 -90.000 20.0 6 +PL1 const_2 C42 C43 NN C45 180.000 0.0 1 +PL1 const_3 C42 C43 S43 C44 180.000 0.0 1 +PL1 const_4 S43 C44 C45 C46 180.000 0.0 1 +PL1 const_5 C45 C44 S43 C43 0.000 0.0 1 +PL1 sp2_sp2_7 C44 C45 C46 NO 180.000 5.0 2 +PL1 const_6 C44 C45 NN C43 0.000 0.0 1 +PL1 const_7 C45 C46 NO C48 180.000 0.0 1 +PL1 const_8 C45 C46 S46 C47 180.000 0.0 1 +PL1 const_9 S46 C47 C48 C49 180.000 0.0 1 +PL1 const_10 C48 C47 S46 C46 0.000 0.0 1 +PL1 sp2_sp2_8 C47 C48 C49 NP 180.000 5.0 2 +PL1 const_11 C49 C48 NO C46 180.000 0.0 1 +PL1 sp2_sp2_9 O49 C49 NP C51 0.000 5.0 2 +PL1 sp3_sp3_10 C4 C5 C6 NC -60.000 10.0 3 +PL1 sp3_sp3_11 NP C51 C52 C53 180.000 10.0 3 +PL1 sp2_sp3_9 C49 NP C51 C52 120.000 20.0 6 +PL1 sp2_sp2_10 O12 C12 NH C13 0.000 5.0 2 +PL1 sp3_sp3_12 C51 C52 C53 NQ 180.000 10.0 3 +PL1 sp3_sp3_13 C52 C53 NQ C54 180.000 10.0 3 +PL1 sp2_sp3_10 C57 C56 C54 CE 150.000 20.0 6 +PL1 sp3_sp3_14 NQ C54 CE HEA 60.000 10.0 3 +PL1 sp3_sp3_15 CE C54 NQ C53 180.000 10.0 3 +PL1 const_12 C54 C56 C57 C58 180.000 0.0 1 +PL1 const_13 C54 C56 C61 C60 180.000 0.0 1 +PL1 const_14 C56 C57 C58 C59 0.000 0.0 1 +PL1 const_15 C57 C58 C59 C60 0.000 0.0 1 +PL1 const_16 C58 C59 C60 C61 0.000 0.0 1 +PL1 sp2_sp3_11 NE C7 C6 C5 150.000 20.0 6 +PL1 sp3_sp3_16 C5 C6 NC C3 -60.000 10.0 3 +PL1 const_17 C59 C60 C61 C56 0.000 0.0 1 +PL1 sp2_sp3_12 NK C30 C13 C14 0.000 20.0 6 +PL1 sp3_sp3_17 C30 C13 C14 OH1 -60.000 10.0 3 +PL1 sp2_sp3_13 C12 NH C13 C14 0.000 20.0 6 +PL1 const_18 C6 C7 NE C8 180.000 0.0 1 +PL1 const_19 C6 C7 NG C10 180.000 0.0 1 +PL1 const_20 NF C8 C9 CA 0.000 0.0 1 +PL1 const_21 NF C8 NE C7 180.000 0.0 1 +PL1 sp2_sp2_11 C9 C8 NF HF1 180.000 5.0 2 +PL1 sp2_sp3_14 C10 C9 CA HAA 150.000 20.0 6 +PL1 sp2_sp3_15 C28 C27 C14 C13 150.000 20.0 6 +PL1 sp3_sp3_18 C13 C14 OH1 HO1 180.000 10.0 3 +PL1 sp3_sp3_19 C1 C2 NB HB1 180.000 10.0 3 +PL1 sp3_sp3_20 C1 C2 C3 NC 180.000 10.0 3 +PL1 const_22 C14 C27 NJ C29 180.000 0.0 1 +PL1 const_23 C14 C27 C28 NI 180.000 0.0 1 +PL1 const_24 C27 C28 NI C29 0.000 0.0 1 +PL1 const_25 NJ C29 NI C28 0.000 0.0 1 +PL1 const_26 NI C29 NJ C27 0.000 0.0 1 +PL1 sp3_sp3_21 C2 C3 NC C6 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -855,151 +1005,171 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PL1 chir_01 C13 C14 C30 NH negativ -PL1 chir_02 C14 C13 C27 OH1 positiv -PL1 chir_03 C2 C1 C3 NB positiv -PL1 chir_04 C31 C33 CB NK negativ -PL1 chir_05 C33 C31 C34 OH2 positiv -PL1 chir_06 C34 C33 C36 CC negativ -PL1 chir_07 C37 C38 C40 NL negativ -PL1 chir_08 C38 C37 CD OH3 negativ -PL1 chir_09 C54 C56 CE NQ positiv -PL1 chir_10 C6 C5 C7 NC negativ -PL1 chir_11 CO NG O1P . cross0 +PL1 chir_1 C13 NH C30 C14 positive +PL1 chir_2 C14 OH1 C27 C13 negative +PL1 chir_3 C2 NB C1 C3 positive +PL1 chir_4 C31 NK C33 CB negative +PL1 chir_5 C33 OH2 C31 C34 positive +PL1 chir_6 C34 C36 C33 CC positive +PL1 chir_7 C37 NL C40 C38 positive +PL1 chir_8 C38 OH3 C37 CD negative +PL1 chir_9 C54 NQ C56 CE positive +PL1 chir_10 C6 NC C7 C5 positive +PL1 chir_11 NC C6 C3 HNC both +PL1 chir_12 NQ C54 C53 HNQ both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PL1 plan-1 C1 0.020 -PL1 plan-1 C2 0.020 -PL1 plan-1 NA 0.020 -PL1 plan-1 O1 0.020 -PL1 plan-1 HA2 0.020 -PL1 plan-1 HA1 0.020 -PL1 plan-2 C10 0.020 -PL1 plan-2 C12 0.020 -PL1 plan-2 C9 0.020 -PL1 plan-2 NG 0.020 -PL1 plan-2 C7 0.020 -PL1 plan-2 C8 0.020 -PL1 plan-2 NE 0.020 -PL1 plan-2 C6 0.020 -PL1 plan-2 NF 0.020 -PL1 plan-2 CA 0.020 -PL1 plan-2 CO 0.020 -PL1 plan-2 HF2 0.020 -PL1 plan-2 HF1 0.020 -PL1 plan-3 C12 0.020 -PL1 plan-3 C10 0.020 -PL1 plan-3 NH 0.020 -PL1 plan-3 O12 0.020 -PL1 plan-3 HNH 0.020 -PL1 plan-4 C27 0.020 -PL1 plan-4 C14 0.020 -PL1 plan-4 C28 0.020 -PL1 plan-4 NJ 0.020 -PL1 plan-4 C29 0.020 -PL1 plan-4 NI 0.020 -PL1 plan-4 H28 0.020 -PL1 plan-4 H29 0.020 -PL1 plan-4 HNI 0.020 -PL1 plan-5 C30 0.020 -PL1 plan-5 C13 0.020 -PL1 plan-5 NK 0.020 -PL1 plan-5 O30 0.020 -PL1 plan-5 HNK 0.020 -PL1 plan-6 C36 0.020 -PL1 plan-6 C34 0.020 -PL1 plan-6 NL 0.020 -PL1 plan-6 O36 0.020 -PL1 plan-6 HNL 0.020 -PL1 plan-7 C4 0.020 -PL1 plan-7 C5 0.020 -PL1 plan-7 ND 0.020 -PL1 plan-7 O4 0.020 -PL1 plan-7 HD2 0.020 -PL1 plan-7 HD1 0.020 -PL1 plan-8 C40 0.020 -PL1 plan-8 C37 0.020 -PL1 plan-8 NM 0.020 -PL1 plan-8 O40 0.020 -PL1 plan-8 HNM 0.020 -PL1 plan-9 C43 0.020 -PL1 plan-9 C42 0.020 -PL1 plan-9 NN 0.020 -PL1 plan-9 S43 0.020 -PL1 plan-9 C44 0.020 -PL1 plan-9 C45 0.020 -PL1 plan-9 H44 0.020 -PL1 plan-9 C46 0.020 -PL1 plan-10 C46 0.020 -PL1 plan-10 C45 0.020 -PL1 plan-10 NO 0.020 -PL1 plan-10 S46 0.020 -PL1 plan-10 C47 0.020 -PL1 plan-10 C48 0.020 -PL1 plan-10 H47 0.020 -PL1 plan-10 C49 0.020 -PL1 plan-11 C49 0.020 -PL1 plan-11 C48 0.020 -PL1 plan-11 NP 0.020 -PL1 plan-11 O49 0.020 -PL1 plan-11 HNP 0.020 -PL1 plan-12 C56 0.020 -PL1 plan-12 C54 0.020 -PL1 plan-12 C57 0.020 -PL1 plan-12 C61 0.020 -PL1 plan-12 C58 0.020 -PL1 plan-12 C59 0.020 -PL1 plan-12 C60 0.020 -PL1 plan-12 H57 0.020 -PL1 plan-12 H58 0.020 -PL1 plan-12 H59 0.020 -PL1 plan-12 H60 0.020 -PL1 plan-12 H61 0.020 -PL1 plan-13 NA 0.020 -PL1 plan-13 C1 0.020 +PL1 plan-1 C10 0.020 +PL1 plan-1 C12 0.020 +PL1 plan-1 C6 0.020 +PL1 plan-1 C7 0.020 +PL1 plan-1 C8 0.020 +PL1 plan-1 C9 0.020 +PL1 plan-1 CA 0.020 +PL1 plan-1 NE 0.020 +PL1 plan-1 NF 0.020 +PL1 plan-1 NG 0.020 +PL1 plan-2 C42 0.020 +PL1 plan-2 C43 0.020 +PL1 plan-2 C44 0.020 +PL1 plan-2 C45 0.020 +PL1 plan-2 C46 0.020 +PL1 plan-2 H44 0.020 +PL1 plan-2 NN 0.020 +PL1 plan-2 S43 0.020 +PL1 plan-3 C45 0.020 +PL1 plan-3 C46 0.020 +PL1 plan-3 C47 0.020 +PL1 plan-3 C48 0.020 +PL1 plan-3 C49 0.020 +PL1 plan-3 H47 0.020 +PL1 plan-3 NO 0.020 +PL1 plan-3 S46 0.020 +PL1 plan-4 C54 0.020 +PL1 plan-4 C56 0.020 +PL1 plan-4 C57 0.020 +PL1 plan-4 C58 0.020 +PL1 plan-4 C59 0.020 +PL1 plan-4 C60 0.020 +PL1 plan-4 C61 0.020 +PL1 plan-4 H57 0.020 +PL1 plan-4 H58 0.020 +PL1 plan-4 H59 0.020 +PL1 plan-4 H60 0.020 +PL1 plan-4 H61 0.020 +PL1 plan-5 C14 0.020 +PL1 plan-5 C27 0.020 +PL1 plan-5 C28 0.020 +PL1 plan-5 C29 0.020 +PL1 plan-5 H28 0.020 +PL1 plan-5 H29 0.020 +PL1 plan-5 HNI 0.020 +PL1 plan-5 NI 0.020 +PL1 plan-5 NJ 0.020 +PL1 plan-6 C1 0.020 +PL1 plan-6 C2 0.020 +PL1 plan-6 NA 0.020 +PL1 plan-6 O1 0.020 +PL1 plan-7 C10 0.020 +PL1 plan-7 C12 0.020 +PL1 plan-7 NH 0.020 +PL1 plan-7 O12 0.020 +PL1 plan-8 C13 0.020 +PL1 plan-8 C30 0.020 +PL1 plan-8 NK 0.020 +PL1 plan-8 O30 0.020 +PL1 plan-9 C34 0.020 +PL1 plan-9 C36 0.020 +PL1 plan-9 NL 0.020 +PL1 plan-9 O36 0.020 +PL1 plan-10 C4 0.020 +PL1 plan-10 C5 0.020 +PL1 plan-10 ND 0.020 +PL1 plan-10 O4 0.020 +PL1 plan-11 C37 0.020 +PL1 plan-11 C40 0.020 +PL1 plan-11 NM 0.020 +PL1 plan-11 O40 0.020 +PL1 plan-12 C48 0.020 +PL1 plan-12 C49 0.020 +PL1 plan-12 NP 0.020 +PL1 plan-12 O49 0.020 +PL1 plan-13 C1 0.020 PL1 plan-13 HA1 0.020 PL1 plan-13 HA2 0.020 -PL1 plan-14 NB 0.020 -PL1 plan-14 C2 0.020 -PL1 plan-14 HB1 0.020 -PL1 plan-14 HB2 0.020 -PL1 plan-15 NC 0.020 -PL1 plan-15 C3 0.020 -PL1 plan-15 C6 0.020 -PL1 plan-15 HNC 0.020 -PL1 plan-16 ND 0.020 -PL1 plan-16 C4 0.020 -PL1 plan-16 HD1 0.020 -PL1 plan-16 HD2 0.020 -PL1 plan-17 NF 0.020 -PL1 plan-17 C8 0.020 -PL1 plan-17 HF1 0.020 -PL1 plan-17 HF2 0.020 -PL1 plan-18 NH 0.020 -PL1 plan-18 C12 0.020 -PL1 plan-18 C13 0.020 -PL1 plan-18 HNH 0.020 -PL1 plan-19 NK 0.020 -PL1 plan-19 C30 0.020 -PL1 plan-19 C31 0.020 -PL1 plan-19 HNK 0.020 -PL1 plan-20 NL 0.020 -PL1 plan-20 C36 0.020 -PL1 plan-20 C37 0.020 -PL1 plan-20 HNL 0.020 -PL1 plan-21 NM 0.020 -PL1 plan-21 C40 0.020 -PL1 plan-21 C41 0.020 -PL1 plan-21 HNM 0.020 -PL1 plan-22 NP 0.020 -PL1 plan-22 C49 0.020 -PL1 plan-22 C51 0.020 -PL1 plan-22 HNP 0.020 -PL1 plan-23 NQ 0.020 -PL1 plan-23 C53 0.020 -PL1 plan-23 C54 0.020 -PL1 plan-23 HNQ 0.020 +PL1 plan-13 NA 0.020 +PL1 plan-14 C4 0.020 +PL1 plan-14 HD1 0.020 +PL1 plan-14 HD2 0.020 +PL1 plan-14 ND 0.020 +PL1 plan-15 C8 0.020 +PL1 plan-15 HF1 0.020 +PL1 plan-15 HF2 0.020 +PL1 plan-15 NF 0.020 +PL1 plan-16 C12 0.020 +PL1 plan-16 C13 0.020 +PL1 plan-16 HNH 0.020 +PL1 plan-16 NH 0.020 +PL1 plan-17 C30 0.020 +PL1 plan-17 C31 0.020 +PL1 plan-17 HNK 0.020 +PL1 plan-17 NK 0.020 +PL1 plan-18 C36 0.020 +PL1 plan-18 C37 0.020 +PL1 plan-18 HNL 0.020 +PL1 plan-18 NL 0.020 +PL1 plan-19 C40 0.020 +PL1 plan-19 C41 0.020 +PL1 plan-19 HNM 0.020 +PL1 plan-19 NM 0.020 +PL1 plan-20 C49 0.020 +PL1 plan-20 C51 0.020 +PL1 plan-20 HNP 0.020 +PL1 plan-20 NP 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PL1 ring-1 C10 YES +PL1 ring-1 C7 YES +PL1 ring-1 C8 YES +PL1 ring-1 C9 YES +PL1 ring-1 NE YES +PL1 ring-1 NG YES +PL1 ring-2 C43 YES +PL1 ring-2 C44 YES +PL1 ring-2 C45 YES +PL1 ring-2 NN YES +PL1 ring-2 S43 YES +PL1 ring-3 C46 YES +PL1 ring-3 C47 YES +PL1 ring-3 C48 YES +PL1 ring-3 NO YES +PL1 ring-3 S46 YES +PL1 ring-4 C56 YES +PL1 ring-4 C57 YES +PL1 ring-4 C58 YES +PL1 ring-4 C59 YES +PL1 ring-4 C60 YES +PL1 ring-4 C61 YES +PL1 ring-5 C27 YES +PL1 ring-5 C28 YES +PL1 ring-5 C29 YES +PL1 ring-5 NI YES +PL1 ring-5 NJ YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PL1 acedrg 300 "dictionary generator" +PL1 acedrg_database 12 "data source" +PL1 rdkit 2019.09.1 "Chemoinformatics tool" +PL1 servalcat 0.4.88 'optimization tool' diff --git a/p/PT2.cif b/p/PT2.cif index 391013e6d9..ffe576beab 100644 --- a/p/PT2.cif +++ b/p/PT2.cif @@ -7,51 +7,52 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PT2 PT2 '"[ethane-1,2-diaminato(2-)-kappa~2~N' NON-POLYMER 33 19 . +PT2 PT2 "[ethane-1,2-diaminato(2-)-kappa~2~N,N'](1,10-phenanthroline-kappa~2~N~1~,N~10~)platinum(2+)" NON-POLYMER 32 18 . data_comp_PT2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PT2 HN18 H H 0.000 -2.176 -0.046 -2.579 -PT2 N18 N NH1 0.000 -2.295 -0.095 -1.577 -PT2 C17 C CH2 0.000 -3.534 -0.232 -0.694 -PT2 H117 H H 0.000 -3.723 -1.306 -0.637 -PT2 H217 H H 0.000 -4.337 0.248 -1.257 -PT2 C16 C CH2 0.000 -3.478 0.355 0.722 -PT2 H116 H H 0.000 -4.408 0.052 1.208 -PT2 H216 H H 0.000 -3.472 1.440 0.596 -PT2 N15 N NH1 0.000 -2.284 -0.068 1.588 -PT2 HN15 H H 0.000 -2.186 -0.281 2.570 -PT2 PT PT PT 0.000 -0.937 -0.043 -0.002 -PT2 N10 N NR6 1.000 0.385 1.550 -0.017 -PT2 C9 C CR16 0.000 0.385 2.829 -0.031 -PT2 H9 H H 0.000 -0.561 3.357 -0.039 -PT2 C8 C CR16 0.000 1.573 3.561 -0.036 -PT2 H8 H H 0.000 1.559 4.644 -0.048 -PT2 C14 C CR66 0.000 1.523 0.761 -0.009 -PT2 C13 C CR66 0.000 2.748 1.472 -0.009 -PT2 C7 C CR16 0.000 2.755 2.875 -0.025 -PT2 H7 H H 0.000 3.695 3.413 -0.029 -PT2 C6 C CR16 0.000 3.977 0.771 0.007 -PT2 H6 H H 0.000 4.905 1.329 0.012 -PT2 C11 C CR66 0.000 1.566 -0.703 0.003 -PT2 N1 N NR6 1.000 0.475 -1.556 0.009 -PT2 C12 C CR66 0.000 2.829 -1.343 0.010 -PT2 C5 C CR16 0.000 4.016 -0.572 0.016 -PT2 H5 H H 0.000 4.975 -1.075 0.028 -PT2 C4 C CR16 0.000 2.917 -2.744 0.014 -PT2 H4 H H 0.000 3.886 -3.227 0.015 -PT2 C3 C CR16 0.000 1.776 -3.496 0.017 -PT2 H3 H H 0.000 1.824 -4.578 0.019 -PT2 C2 C CR16 0.000 0.548 -2.834 0.017 -PT2 H2 H H 0.000 -0.366 -3.415 0.024 +PT2 PT PT PT PT 2.00 2.303 18.894 4.231 +PT2 N1 N1 N NRD6 0 2.131 16.818 3.206 +PT2 C2 C2 C CR16 0 2.085 16.591 1.902 +PT2 C3 C3 C CR16 0 1.980 15.312 1.338 +PT2 C4 C4 C CR16 0 1.920 14.237 2.164 +PT2 C5 C5 C CR16 0 1.908 13.337 4.487 +PT2 C6 C6 C CR16 0 1.953 13.557 5.811 +PT2 C7 C7 C CR16 0 2.112 15.159 7.713 +PT2 C8 C8 C CR16 0 2.215 16.443 8.142 +PT2 C9 C9 C CR16 0 2.268 17.470 7.188 +PT2 N10 N10 N NRD6 0 2.223 17.263 5.881 +PT2 C11 C11 C CR66 0 2.072 15.743 4.031 +PT2 C12 C12 C CR66 0 1.965 14.420 3.554 +PT2 C13 C13 C CR66 0 2.061 14.883 6.339 +PT2 C14 C14 C CR66 0 2.121 15.980 5.453 +PT2 N15 N15 N NH1 -1 1.978 20.598 2.704 +PT2 C16 C16 C CH2 0 1.410 21.741 3.378 +PT2 C17 C17 C CH2 0 2.089 21.956 4.691 +PT2 N18 N18 N NH1 -1 1.955 20.782 5.519 +PT2 H2 H2 H H 0 2.126 17.333 1.323 +PT2 H3 H3 H H 0 1.951 15.203 0.403 +PT2 H4 H4 H H 0 1.850 13.369 1.808 +PT2 H5 H5 H H 0 1.836 12.455 4.164 +PT2 H6 H6 H H 0 1.914 12.828 6.406 +PT2 H7 H7 H H 0 2.075 14.454 8.335 +PT2 H8 H8 H H 0 2.250 16.642 9.061 +PT2 H9 H9 H H 0 2.339 18.359 7.492 +PT2 HN15 HN15 H H 0 1.503 20.316 2.024 +PT2 H116 H116 H H 0 0.464 21.633 3.510 +PT2 H216 H216 H H 0 1.481 22.534 2.837 +PT2 H117 H117 H H 0 1.725 22.732 5.127 +PT2 H217 H217 H H 0 3.014 22.180 4.551 +PT2 HN18 HN18 H H 0 2.483 20.779 6.218 loop_ _chem_comp_tree.comp_id @@ -59,91 +60,129 @@ _chem_comp_tree.atom_id _chem_comp_tree.atom_back _chem_comp_tree.atom_forward _chem_comp_tree.connect_type -PT2 HN18 n/a N18 START -PT2 N18 HN18 PT . -PT2 C17 N18 C16 . -PT2 H117 C17 . . -PT2 H217 C17 . . -PT2 C16 C17 N15 . -PT2 H116 C16 . . -PT2 H216 C16 . . -PT2 N15 C16 HN15 . -PT2 HN15 N15 . . -PT2 PT N18 N10 . -PT2 N10 PT C14 . -PT2 C9 N10 C8 . -PT2 H9 C9 . . -PT2 C8 C9 H8 . -PT2 H8 C8 . . -PT2 C14 N10 C11 . -PT2 C13 C14 C6 . -PT2 C7 C13 H7 . -PT2 H7 C7 . . -PT2 C6 C13 H6 . -PT2 H6 C6 . . -PT2 C11 C14 C12 . -PT2 N1 C11 . . -PT2 C12 C11 C4 . -PT2 C5 C12 H5 . -PT2 H5 C5 . . -PT2 C4 C12 C3 . -PT2 H4 C4 . . -PT2 C3 C4 C2 . -PT2 H3 C3 . . -PT2 C2 C3 H2 . -PT2 H2 C2 . END -PT2 PT N1 . ADD -PT2 PT N15 . ADD -PT2 N1 C2 . ADD -PT2 C5 C6 . ADD -PT2 C7 C8 . ADD +PT2 HN18 n/a N18 START +PT2 N18 HN18 PT . +PT2 C17 N18 C16 . +PT2 H117 C17 . . +PT2 H217 C17 . . +PT2 C16 C17 N15 . +PT2 H116 C16 . . +PT2 H216 C16 . . +PT2 N15 C16 HN15 . +PT2 HN15 N15 . . +PT2 PT N18 N10 . +PT2 N10 PT C14 . +PT2 C9 N10 C8 . +PT2 H9 C9 . . +PT2 C8 C9 H8 . +PT2 H8 C8 . . +PT2 C14 N10 C11 . +PT2 C13 C14 C6 . +PT2 C7 C13 H7 . +PT2 H7 C7 . . +PT2 C6 C13 H6 . +PT2 H6 C6 . . +PT2 C11 C14 C12 . +PT2 N1 C11 . . +PT2 C12 C11 C4 . +PT2 C5 C12 H5 . +PT2 H5 C5 . . +PT2 C4 C12 C3 . +PT2 H4 C4 . . +PT2 C3 C4 C2 . +PT2 H3 C3 . . +PT2 C2 C3 H2 . +PT2 H2 C2 . END +PT2 PT N1 . ADD +PT2 PT N15 . ADD +PT2 N1 C2 . ADD +PT2 C5 C6 . ADD +PT2 C7 C8 . ADD + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PT2 N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +PT2 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +PT2 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +PT2 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +PT2 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +PT2 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +PT2 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +PT2 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +PT2 C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +PT2 N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +PT2 C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +PT2 C12 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +PT2 C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +PT2 C14 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +PT2 N15 N(CCHH)(H) +PT2 C16 C(CHHN)(NH)(H)2 +PT2 C17 C(CHHN)(NH)(H)2 +PT2 N18 N(CCHH)(H) +PT2 H2 H(C[6a]C[6a]N[6a]) +PT2 H3 H(C[6a]C[6a]2) +PT2 H4 H(C[6a]C[6a,6a]C[6a]) +PT2 H5 H(C[6a]C[6a,6a]C[6a]) +PT2 H6 H(C[6a]C[6a,6a]C[6a]) +PT2 H7 H(C[6a]C[6a,6a]C[6a]) +PT2 H8 H(C[6a]C[6a]2) +PT2 H9 H(C[6a]C[6a]N[6a]) +PT2 HN15 H(NC) +PT2 H116 H(CCHN) +PT2 H216 H(CCHN) +PT2 H117 H(CCHN) +PT2 H217 H(CCHN) +PT2 HN18 H(NC) loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.type +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PT2 C2 C3 double 1.390 0.020 1.390 0.020 -PT2 C3 C4 single 1.390 0.020 1.390 0.020 -PT2 N1 C2 single 1.337 0.020 1.337 0.020 -PT2 C4 C12 double 1.390 0.020 1.390 0.020 -PT2 N15 C16 single 1.450 0.020 1.450 0.020 -PT2 PT N15 single 2.025 0.020 2.025 0.020 -PT2 N1 C11 double 1.337 0.020 1.337 0.020 -PT2 PT N1 single 2.025 0.020 2.025 0.020 -PT2 C16 C17 single 1.524 0.020 1.524 0.020 -PT2 C12 C11 single 1.490 0.020 1.490 0.020 -PT2 C5 C12 single 1.390 0.020 1.390 0.020 -PT2 C11 C14 single 1.490 0.020 1.490 0.020 -PT2 PT N18 single 2.025 0.020 2.025 0.020 -PT2 N10 PT single 2.025 0.020 2.025 0.020 -PT2 C5 C6 double 1.390 0.020 1.390 0.020 -PT2 C17 N18 single 1.450 0.020 1.450 0.020 -PT2 C14 N10 double 1.337 0.020 1.337 0.020 -PT2 C13 C14 single 1.490 0.020 1.490 0.020 -PT2 C9 N10 single 1.337 0.020 1.337 0.020 -PT2 C6 C13 single 1.390 0.020 1.390 0.020 -PT2 C7 C13 double 1.390 0.020 1.390 0.020 -PT2 C8 C9 double 1.390 0.020 1.390 0.020 -PT2 C7 C8 single 1.390 0.020 1.390 0.020 -PT2 H2 C2 single 1.082 0.013 0.975 0.010 -PT2 H3 C3 single 1.082 0.013 0.975 0.010 -PT2 H4 C4 single 1.082 0.013 0.975 0.010 -PT2 H5 C5 single 1.082 0.013 0.975 0.010 -PT2 H6 C6 single 1.082 0.013 0.975 0.010 -PT2 H7 C7 single 1.082 0.013 0.975 0.010 -PT2 H8 C8 single 1.082 0.013 0.975 0.010 -PT2 H9 C9 single 1.082 0.013 0.975 0.010 -PT2 HN15 N15 single 1.036 0.016 0.914 0.007 -PT2 H116 C16 single 1.089 0.010 0.989 0.005 -PT2 H216 C16 single 1.089 0.010 0.989 0.005 -PT2 H117 C17 single 1.089 0.010 0.989 0.005 -PT2 H217 C17 single 1.089 0.010 0.989 0.005 -PT2 N18 HN18 single 1.036 0.016 0.914 0.007 +PT2 N15 PT SING n 2.310 0.04 2.310 0.04 +PT2 N1 PT SING n 2.310 0.04 2.310 0.04 +PT2 PT N18 SING n 2.310 0.04 2.310 0.04 +PT2 PT N10 SING n 2.310 0.04 2.310 0.04 +PT2 C2 C3 SINGLE y 1.402 0.0103 1.402 0.0103 +PT2 C3 C4 DOUBLE y 1.357 0.0130 1.357 0.0130 +PT2 N1 C2 DOUBLE y 1.325 0.0104 1.325 0.0104 +PT2 C4 C12 SINGLE y 1.402 0.0145 1.402 0.0145 +PT2 N15 C16 SINGLE n 1.443 0.0200 1.443 0.0200 +PT2 N1 C11 SINGLE y 1.358 0.0123 1.358 0.0123 +PT2 C16 C17 SINGLE n 1.494 0.0200 1.494 0.0200 +PT2 C11 C12 DOUBLE y 1.411 0.0106 1.411 0.0106 +PT2 C5 C12 SINGLE y 1.430 0.0157 1.430 0.0157 +PT2 C11 C14 SINGLE y 1.445 0.0118 1.445 0.0118 +PT2 C5 C6 DOUBLE y 1.341 0.0158 1.341 0.0158 +PT2 C17 N18 SINGLE n 1.443 0.0200 1.443 0.0200 +PT2 N10 C14 DOUBLE y 1.358 0.0123 1.358 0.0123 +PT2 C13 C14 SINGLE y 1.411 0.0106 1.411 0.0106 +PT2 C9 N10 SINGLE y 1.325 0.0104 1.325 0.0104 +PT2 C6 C13 SINGLE y 1.430 0.0157 1.430 0.0157 +PT2 C7 C13 DOUBLE y 1.402 0.0145 1.402 0.0145 +PT2 C8 C9 DOUBLE y 1.402 0.0103 1.402 0.0103 +PT2 C7 C8 SINGLE y 1.357 0.0130 1.357 0.0130 +PT2 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +PT2 C3 H3 SINGLE n 1.085 0.0150 0.941 0.0183 +PT2 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0175 +PT2 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0181 +PT2 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0181 +PT2 C7 H7 SINGLE n 1.085 0.0150 0.941 0.0175 +PT2 C8 H8 SINGLE n 1.085 0.0150 0.941 0.0183 +PT2 C9 H9 SINGLE n 1.085 0.0150 0.942 0.0200 +PT2 N15 HN15 SINGLE n 1.013 0.0120 0.876 0.0200 +PT2 C16 H116 SINGLE n 1.092 0.0100 0.962 0.0200 +PT2 C16 H216 SINGLE n 1.092 0.0100 0.962 0.0200 +PT2 C17 H117 SINGLE n 1.092 0.0100 0.962 0.0200 +PT2 C17 H217 SINGLE n 1.092 0.0100 0.962 0.0200 +PT2 N18 HN18 SINGLE n 1.013 0.0120 0.876 0.0200 loop_ _chem_comp_angle.comp_id @@ -152,72 +191,66 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PT2 HN18 N18 C17 118.500 3.000 -PT2 HN18 N18 PT 120.000 3.000 -PT2 C17 N18 PT 120.000 3.000 -PT2 N18 C17 H117 109.470 3.000 -PT2 N18 C17 H217 109.470 3.000 -PT2 N18 C17 C16 112.000 3.000 -PT2 H117 C17 H217 107.900 3.000 -PT2 H117 C17 C16 109.470 3.000 -PT2 H217 C17 C16 109.470 3.000 -PT2 C17 C16 H116 109.470 3.000 -PT2 C17 C16 H216 109.470 3.000 -PT2 C17 C16 N15 112.000 3.000 -PT2 H116 C16 H216 107.900 3.000 -PT2 H116 C16 N15 109.470 3.000 -PT2 H216 C16 N15 109.470 3.000 -PT2 C16 N15 HN15 118.500 3.000 -PT2 C16 N15 PT 120.000 3.000 -PT2 HN15 N15 PT 120.000 3.000 -PT2 N18 PT N10 90.000 3.000 -PT2 N18 PT N1 90.000 3.000 -PT2 N18 PT N15 90.000 3.000 -PT2 N1 PT N15 90.000 3.000 -PT2 N10 PT N1 90.000 3.000 -PT2 N10 PT N15 90.000 3.000 -PT2 PT N10 C9 120.000 3.000 -PT2 PT N10 C14 120.000 3.000 -PT2 C9 N10 C14 120.000 3.000 -PT2 N10 C9 H9 120.000 3.000 -PT2 N10 C9 C8 120.000 3.000 -PT2 H9 C9 C8 120.000 3.000 -PT2 C9 C8 H8 120.000 3.000 -PT2 C9 C8 C7 120.000 3.000 -PT2 H8 C8 C7 120.000 3.000 -PT2 N10 C14 C13 120.000 3.000 -PT2 N10 C14 C11 120.000 3.000 -PT2 C13 C14 C11 120.000 3.000 -PT2 C14 C13 C7 120.000 3.000 -PT2 C14 C13 C6 120.000 3.000 -PT2 C7 C13 C6 120.000 3.000 -PT2 C13 C7 H7 120.000 3.000 -PT2 C13 C7 C8 120.000 3.000 -PT2 H7 C7 C8 120.000 3.000 -PT2 C13 C6 H6 120.000 3.000 -PT2 C13 C6 C5 120.000 3.000 -PT2 H6 C6 C5 120.000 3.000 -PT2 C14 C11 N1 120.000 3.000 -PT2 C14 C11 C12 120.000 3.000 -PT2 N1 C11 C12 120.000 3.000 -PT2 C11 N1 PT 120.000 3.000 -PT2 C11 N1 C2 120.000 3.000 -PT2 PT N1 C2 120.000 3.000 -PT2 C11 C12 C5 120.000 3.000 -PT2 C11 C12 C4 120.000 3.000 -PT2 C5 C12 C4 120.000 3.000 -PT2 C12 C5 H5 120.000 3.000 -PT2 C12 C5 C6 120.000 3.000 -PT2 H5 C5 C6 120.000 3.000 -PT2 C12 C4 H4 120.000 3.000 -PT2 C12 C4 C3 120.000 3.000 -PT2 H4 C4 C3 120.000 3.000 -PT2 C4 C3 H3 120.000 3.000 -PT2 C4 C3 C2 120.000 3.000 -PT2 H3 C3 C2 120.000 3.000 -PT2 C3 C2 H2 120.000 3.000 -PT2 C3 C2 N1 120.000 3.000 -PT2 H2 C2 N1 120.000 3.000 +PT2 PT N15 C16 109.47 5.0 +PT2 PT N15 HN15 109.47 5.0 +PT2 PT N1 C2 121.2295 5.0 +PT2 PT N1 C11 121.2295 5.0 +PT2 PT N18 C17 109.47 5.0 +PT2 PT N18 HN18 109.47 5.0 +PT2 PT N10 C14 121.2295 5.0 +PT2 PT N10 C9 121.2295 5.0 +PT2 C2 N1 C11 117.541 1.50 +PT2 C3 C2 N1 124.025 1.50 +PT2 C3 C2 H2 118.192 1.50 +PT2 N1 C2 H2 117.783 1.50 +PT2 C2 C3 C4 118.847 1.50 +PT2 C2 C3 H3 120.469 1.50 +PT2 C4 C3 H3 120.684 1.50 +PT2 C3 C4 C12 119.906 1.50 +PT2 C3 C4 H4 120.215 1.50 +PT2 C12 C4 H4 119.879 1.50 +PT2 C12 C5 C6 121.167 1.50 +PT2 C12 C5 H5 119.198 1.50 +PT2 C6 C5 H5 119.635 1.50 +PT2 C5 C6 C13 121.167 1.50 +PT2 C5 C6 H6 119.635 1.50 +PT2 C13 C6 H6 119.198 1.50 +PT2 C13 C7 C8 119.906 1.50 +PT2 C13 C7 H7 119.879 1.50 +PT2 C8 C7 H7 120.215 1.50 +PT2 C9 C8 C7 118.847 1.50 +PT2 C9 C8 H8 120.469 1.50 +PT2 C7 C8 H8 120.684 1.50 +PT2 N10 C9 C8 124.025 1.50 +PT2 N10 C9 H9 117.783 1.50 +PT2 C8 C9 H9 118.192 1.50 +PT2 C14 N10 C9 117.541 1.50 +PT2 N1 C11 C12 122.294 1.50 +PT2 N1 C11 C14 118.538 1.50 +PT2 C12 C11 C14 119.168 1.50 +PT2 C4 C12 C11 117.382 1.50 +PT2 C4 C12 C5 122.953 1.50 +PT2 C11 C12 C5 119.665 1.50 +PT2 C14 C13 C6 119.660 1.50 +PT2 C14 C13 C7 117.387 1.50 +PT2 C6 C13 C7 122.953 1.50 +PT2 C11 C14 N10 118.538 1.50 +PT2 C11 C14 C13 119.168 1.50 +PT2 N10 C14 C13 122.294 1.50 +PT2 C16 N15 HN15 113.646 3.00 +PT2 N15 C16 C17 109.146 3.00 +PT2 N15 C16 H116 109.674 3.00 +PT2 N15 C16 H216 109.674 3.00 +PT2 C17 C16 H116 109.662 1.50 +PT2 C17 C16 H216 109.662 1.50 +PT2 H116 C16 H216 102.545 3.00 +PT2 C16 C17 N18 109.146 3.00 +PT2 C16 C17 H117 109.662 1.50 +PT2 C16 C17 H217 109.662 1.50 +PT2 N18 C17 H117 109.674 3.00 +PT2 N18 C17 H217 109.674 3.00 +PT2 H117 C17 H217 102.545 3.00 +PT2 C17 N18 HN18 113.646 3.00 loop_ _chem_comp_tor.comp_id @@ -229,63 +262,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PT2 var_1 HN18 N18 C17 C16 -87.038 20.000 3 -PT2 var_2 N18 C17 C16 N15 -51.850 20.000 3 -PT2 var_3 C17 C16 N15 PT 37.754 20.000 3 -PT2 var_4 HN18 N18 PT N10 -12.862 20.000 1 -PT2 var_5 N18 PT N1 C11 122.943 20.000 1 -PT2 var_6 N18 PT N15 C16 -17.650 20.000 1 -PT2 var_7 N18 PT N10 C14 -122.978 20.000 1 -PT2 CONST_1 PT N10 C9 C8 180.000 0.000 0 -PT2 CONST_2 N10 C9 C8 C7 0.000 0.000 0 -PT2 CONST_3 PT N10 C14 C11 0.000 0.000 0 -PT2 CONST_4 N10 C14 C13 C6 179.616 0.000 0 -PT2 CONST_5 C14 C13 C7 C8 0.000 0.000 0 -PT2 CONST_6 C13 C7 C8 C9 0.000 0.000 0 -PT2 CONST_7 C14 C13 C6 C5 0.000 0.000 0 -PT2 CONST_8 N10 C14 C11 C12 -179.998 0.000 0 -PT2 CONST_9 C14 C11 N1 PT 0.000 0.000 0 -PT2 CONST_10 C11 N1 C2 C3 0.000 0.000 0 -PT2 CONST_11 C14 C11 C12 C4 -179.643 0.000 0 -PT2 CONST_12 C11 C12 C5 C6 0.000 0.000 0 -PT2 CONST_13 C12 C5 C6 C13 0.000 0.000 0 -PT2 CONST_14 C11 C12 C4 C3 0.000 0.000 0 -PT2 CONST_15 C12 C4 C3 C2 0.000 0.000 0 -PT2 CONST_16 C4 C3 C2 N1 0.000 0.000 0 +PT2 const_0 C3 C2 N1 C11 0.000 0.0 1 +PT2 const_1 C12 C11 N1 C2 0.000 0.0 1 +PT2 const_2 N1 C11 C12 C4 0.000 0.0 1 +PT2 const_3 N1 C11 C14 N10 0.000 0.0 1 +PT2 const_4 C6 C13 C14 C11 0.000 0.0 1 +PT2 sp2_sp3_1 HN15 N15 C16 C17 120.000 20.0 6 +PT2 sp3_sp3_1 N15 C16 C17 N18 180.000 10.0 3 +PT2 sp2_sp3_2 HN18 N18 C17 C16 120.000 20.0 6 +PT2 const_5 N1 C2 C3 C4 0.000 0.0 1 +PT2 const_6 C2 C3 C4 C12 0.000 0.0 1 +PT2 const_7 C11 C12 C4 C3 0.000 0.0 1 +PT2 const_8 C4 C12 C5 C6 180.000 0.0 1 +PT2 const_9 C12 C5 C6 C13 0.000 0.0 1 +PT2 const_10 C14 C13 C6 C5 0.000 0.0 1 +PT2 const_11 C14 C13 C7 C8 0.000 0.0 1 +PT2 const_12 C13 C7 C8 C9 0.000 0.0 1 +PT2 const_13 C7 C8 C9 N10 0.000 0.0 1 +PT2 const_14 C8 C9 N10 C14 0.000 0.0 1 +PT2 const_15 C11 C14 N10 C9 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PT2 plan-1 N1 0.020 -PT2 plan-1 PT 0.020 -PT2 plan-1 C2 0.020 PT2 plan-1 C11 0.020 -PT2 plan-1 C3 0.020 -PT2 plan-1 C4 0.020 -PT2 plan-1 H2 0.020 -PT2 plan-1 H3 0.020 PT2 plan-1 C12 0.020 -PT2 plan-1 H4 0.020 -PT2 plan-1 C5 0.020 -PT2 plan-1 C6 0.020 -PT2 plan-1 H5 0.020 -PT2 plan-1 C13 0.020 -PT2 plan-1 H6 0.020 PT2 plan-1 C14 0.020 -PT2 plan-1 C7 0.020 -PT2 plan-1 N10 0.020 -PT2 plan-1 C8 0.020 -PT2 plan-1 C9 0.020 -PT2 plan-1 H7 0.020 -PT2 plan-1 H8 0.020 -PT2 plan-1 H9 0.020 -PT2 plan-2 N15 0.020 -PT2 plan-2 PT 0.020 -PT2 plan-2 C16 0.020 -PT2 plan-2 HN15 0.020 -PT2 plan-3 N18 0.020 -PT2 plan-3 PT 0.020 -PT2 plan-3 C17 0.020 -PT2 plan-3 HN18 0.020 +PT2 plan-1 C2 0.020 +PT2 plan-1 C3 0.020 +PT2 plan-1 C4 0.020 +PT2 plan-1 C5 0.020 +PT2 plan-1 H2 0.020 +PT2 plan-1 H3 0.020 +PT2 plan-1 H4 0.020 +PT2 plan-1 N1 0.020 +PT2 plan-2 C11 0.020 +PT2 plan-2 C12 0.020 +PT2 plan-2 C13 0.020 +PT2 plan-2 C14 0.020 +PT2 plan-2 C4 0.020 +PT2 plan-2 C5 0.020 +PT2 plan-2 C6 0.020 +PT2 plan-2 C7 0.020 +PT2 plan-2 H5 0.020 +PT2 plan-2 H6 0.020 +PT2 plan-2 N1 0.020 +PT2 plan-2 N10 0.020 +PT2 plan-3 C11 0.020 +PT2 plan-3 C13 0.020 +PT2 plan-3 C14 0.020 +PT2 plan-3 C6 0.020 +PT2 plan-3 C7 0.020 +PT2 plan-3 C8 0.020 +PT2 plan-3 C9 0.020 +PT2 plan-3 H7 0.020 +PT2 plan-3 H8 0.020 +PT2 plan-3 H9 0.020 +PT2 plan-3 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PT2 ring-1 N1 YES +PT2 ring-1 C2 YES +PT2 ring-1 C3 YES +PT2 ring-1 C4 YES +PT2 ring-1 C11 YES +PT2 ring-1 C12 YES +PT2 ring-2 C5 YES +PT2 ring-2 C6 YES +PT2 ring-2 C11 YES +PT2 ring-2 C12 YES +PT2 ring-2 C13 YES +PT2 ring-2 C14 YES +PT2 ring-3 C7 YES +PT2 ring-3 C8 YES +PT2 ring-3 C9 YES +PT2 ring-3 N10 YES +PT2 ring-3 C13 YES +PT2 ring-3 C14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PT2 acedrg 300 "dictionary generator" +PT2 acedrg_database 12 "data source" +PT2 rdkit 2019.09.1 "Chemoinformatics tool" +PT2 servalcat 0.4.88 'optimization tool' From 237d3a1ecdeb3a401a5ebb40e41f913fe47ce251 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Wed, 2 Oct 2024 12:30:42 +0900 Subject: [PATCH 04/11] updated CUA FS1 HGN P3C --- c/CUA.cif | 33 ++++++++---------------- f/FS1.cif | 35 ++++++++++++------------- h/HGN.cif | 44 +++++++++++++++++--------------- p/P3C.cif | 76 ++++++++++++++++++------------------------------------- 4 files changed, 78 insertions(+), 110 deletions(-) diff --git a/c/CUA.cif b/c/CUA.cif index 5bb22723d0..1c31d9d282 100644 --- a/c/CUA.cif +++ b/c/CUA.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUA CUA 'DINUCLEAR COPPER ION ' NON-POLYMER 2 2 . +CUA CUA "DINUCLEAR COPPER ION" NON-POLYMER 1 0 . data_comp_CUA loop_ @@ -15,29 +15,18 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUA CU2 CU CU 0.000 0.000 0.000 0.000 -CUA CU1 CU CU 0.000 -1.142 0.000 -1.313 +CUA CU1 CU CU 0 3.251 14.825 31.624 +CUA CU2 CU CU 0 1.399 16.426 32.144 loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -CUA CU2 n/a CU1 START -CUA CU1 CU2 . END - -loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -CUA CU1 CU2 single 2.750 0.020 2.750 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUA acedrg 300 "dictionary generator" +CUA acedrg_database 12 "data source" +CUA servalcat 0.4.92 'optimization tool' diff --git a/f/FS1.cif b/f/FS1.cif index eaf1c0c839..13b7f2d057 100644 --- a/f/FS1.cif +++ b/f/FS1.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FS1 FS1 'IRON/SULFUR CLUSTER ' NON-POLYMER 2 2 . +FS1 FS1 "IRON/SULFUR CLUSTER" NON-POLYMER 1 0 . data_comp_FS1 loop_ @@ -15,21 +15,12 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -FS1 S1 S S1 0.000 0.000 0.000 0.000 -FS1 FE FE FE 0.000 -0.715 1.084 -1.964 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FS1 S1 n/a FE START -FS1 FE S1 . END +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +FS1 FE FE FE 0.00 13.8060 -0.3800 2.5830 +FS1 S1 S S -2.00 13.7960 -1.5290 4.6380 loop_ _chem_comp_bond.comp_id @@ -40,4 +31,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FS1 FE S1 double 2.135 0.020 2.135 0.020 +FS1 FE S1 DOUB 2.340 0.04 2.340 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FS1 acedrg 300 "dictionary generator" +FS1 acedrg_database 12 "data source" +FS1 rdkit 2019.09.1 "Chemoinformatics tool" +FS1 servalcat 0.4.92 'optimization tool' diff --git a/h/HGN.cif b/h/HGN.cif index c91f116f00..e817f3e286 100644 --- a/h/HGN.cif +++ b/h/HGN.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGN HGN 'mercuriomercury ' NON-POLYMER 2 2 . +HGN HGN mercuriomercury NON-POLYMER 1 0 . data_comp_HGN loop_ @@ -15,29 +15,33 @@ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge +_chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGN HG2 HG HG 0.000 0.000 0.000 0.000 -HGN HG1 HG HG 0.000 -2.640 0.000 0.000 +HGN HG1 HG HG 0 -35.904 28.945 1.655 +HGN HG2 HG HG 0 -37.427 31.724 0.425 loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -HGN HG2 n/a HG1 START -HGN HG1 HG2 . END +_chem_comp_bond.comp_id +HGN + +_chem_comp_bond.atom_id_1 HG2 +_chem_comp_bond.atom_id_2 HG1 +_chem_comp_bond.value_order SING +_chem_comp_bond.pdbx_aromatic_flag N +_chem_comp_bond.pdbx_stereo_config N +_chem_comp_bond.pdbx_ordinal 1 +_chem_comp_bond.value_dist 3.400 +_chem_comp_bond.value_dist_esd 0.04 +_chem_comp_bond.value_dist_nucleus 3.400 +_chem_comp_bond.value_dist_nucleus_esd 0.01 loop_ -_chem_comp_bond.comp_id -_chem_comp_bond.atom_id_1 -_chem_comp_bond.atom_id_2 -_chem_comp_bond.type -_chem_comp_bond.value_dist_nucleus -_chem_comp_bond.value_dist_nucleus_esd -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd -HGN HG1 HG2 single 2.640 0.020 2.640 0.020 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGN acedrg 300 "dictionary generator" +HGN acedrg_database 12 "data source" +HGN servalcat 0.4.92 'optimization tool' diff --git a/p/P3C.cif b/p/P3C.cif index c0c2cbca6e..ac02dec79d 100644 --- a/p/P3C.cif +++ b/p/P3C.cif @@ -1,7 +1,3 @@ -# ------------------------------------------------ -# -# --- LIST OF MONOMERS --- -# data_comp_list loop_ _chem_comp.id @@ -11,64 +7,42 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -P3C P3C 'TRICHLOROPLATINATE ' NON-POLYMER 4 4 . -# ------------------------------------------------------ -# ------------------------------------------------------ -# -# --- DESCRIPTION OF MONOMERS --- -# +P3C P3C TRICHLOROPLATINATE NON-POLYMER 3 0 . + data_comp_P3C -# loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy -_chem_comp_atom.partial_charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z - P3C CL3 CL CL 0.000 0.054 0.160 0.292 - P3C PT PT PT -1.000 2.104 -0.726 -0.652 - P3C CL1 CL CL 0.000 4.154 -1.614 -1.596 - P3C CL2 CL CL 0.000 1.020 -0.933 -2.812 -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type - P3C CL3 n/a PT START - P3C PT CL3 CL2 . - P3C CL1 PT . . - P3C CL2 PT . END +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +P3C PT PT PT -1.00 52.3960 16.5280 23.2470 +P3C CL1 CL CL -1.00 54.5320 16.1840 23.2000 +P3C CL2 CL CL -1.00 52.3420 16.1270 21.3430 +P3C CL3 CL CL -1.00 50.0590 16.6680 23.0800 + loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd - P3C CL1 PT single 2.425 0.020 - P3C CL2 PT single 2.425 0.020 - P3C PT CL3 single 2.425 0.020 -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd - P3C CL3 PT CL1 180.000 3.000 - P3C CL3 PT CL2 90.000 3.000 - P3C CL1 PT CL2 90.000 3.000 +P3C PT CL1 SING 2.590 0.04 2.590 0.04 +P3C PT CL2 SING 2.590 0.04 2.590 0.04 +P3C PT CL3 SING 2.590 0.04 2.590 0.04 + loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign - P3C chir_01 PT CL3 CL1 CL2 cross1 -# ------------------------------------------------------ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +P3C acedrg 300 "dictionary generator" +P3C acedrg_database 12 "data source" +P3C rdkit 2019.09.1 "Chemoinformatics tool" +P3C servalcat 0.4.92 'optimization tool' From f6cdbebed68be36e3c9301b0fbc77a173a84dfe2 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Fri, 4 Oct 2024 21:36:33 +0900 Subject: [PATCH 05/11] metal-bond-only cases --- 1/1CL.cif | 336 +++++--------------------- 2/2MO.cif | 207 ++-------------- 4/4SM.cif | 246 ++----------------- 6/6BP.cif | 194 +++------------ 6/6ML.cif | 270 +++------------------ 8/8JU.cif | 269 ++++----------------- 8/8M0.cif | 586 ++++++++------------------------------------- 8/8P8.cif | 353 +++++---------------------- 9/9S8.cif | 267 +++------------------ a/AF3.cif | 229 ++---------------- a/ALF.cif | 269 ++------------------- b/BEF.cif | 213 ++--------------- b/BF2.cif | 216 ++--------------- b/BF4.cif | 217 ++--------------- b/BF8.cif | 287 ++++------------------ b/BJ8.cif | 347 +++++---------------------- c/C1O.cif | 16 +- c/C2C.cif | 200 ++-------------- c/C2O.cif | 210 ++-------------- c/CFM.cif | 356 +++++----------------------- c/CFO.cif | 205 ++-------------- c/CLF.cif | 344 +++++---------------------- c/CQ4.cif | 239 ++----------------- c/CUK.cif | 239 +++---------------- c/CUL.cif | 273 +++------------------ c/CUO.cif | 244 +++---------------- c/CUV.cif | 291 ++++------------------- c/CUZ.cif | 253 +++----------------- c/CZL.cif | 357 ++++++---------------------- d/D6N.cif | 364 +++++----------------------- d/DVT.cif | 411 +++++++++----------------------- e/E43.cif | 601 +++++++++++----------------------------------- e/ER2.cif | 273 ++++----------------- f/F3S.cif | 249 +++---------------- f/F4S.cif | 262 +++----------------- f/FEO.cif | 201 ++-------------- f/FES.cif | 228 ++---------------- f/FS2.cif | 265 +++------------------ f/FSO.cif | 290 ++++------------------- f/FSX.cif | 262 +++----------------- f/FV2.cif | 693 +++++++++++++++++------------------------------------ g/GAK.cif | 221 ++--------------- h/H1T.cif | 364 ++++++---------------------- h/HG2.cif | 211 ++--------------- h/HGI.cif | 263 ++------------------ i/ICE.cif | 345 ++++++--------------------- i/ICG.cif | 337 +++++--------------------- i/ICH.cif | 337 +++++--------------------- i/ICS.cif | 362 ++++++---------------------- i/ICZ.cif | 317 +++++-------------------- i/IUM.cif | 210 ++-------------- j/J7T.cif | 698 +++++++++++++++++------------------------------------- j/J8B.cif | 622 +++++++++++++++--------------------------------- l/LPJ.cif | 301 ++++------------------- m/MGF.cif | 210 ++-------------- m/MO7.cif | 638 +++++++++++++++---------------------------------- m/MOO.cif | 253 ++------------------ m/MSK.cif | 252 +++----------------- n/NFS.cif | 278 ++++------------------ o/OER.cif | 231 +++++------------- o/OEX.cif | 301 +++++------------------ o/OEY.cif | 330 ++++++-------------------- o/OFE.cif | 16 +- p/PC4.cif | 230 +++--------------- q/QEB.cif | 257 ++++---------------- r/REO.cif | 219 ++--------------- r/RHE.cif | 242 +++---------------- r/RQM.cif | 268 +++------------------ r/RUO.cif | 195 ++------------- s/S3F.cif | 256 +++----------------- s/S5Q.cif | 364 +++++----------------------- s/SF3.cif | 252 +++----------------- s/SF4.cif | 264 +++------------------ s/SFS.cif | 259 +++----------------- s/SMO.cif | 208 ++-------------- t/T2N.cif | 263 +++----------------- u/UFF.cif | 340 +++++--------------------- v/V4O.cif | 347 ++++----------------------- v/VA3.cif | 256 +++----------------- v/VN3.cif | 226 ++---------------- v/VN4.cif | 215 ++--------------- v/VO3.cif | 290 ++++------------------- v/VO4.cif | 223 ++--------------- v/VQ8.cif | 266 +++------------------ v/VV2.cif | 258 +++----------------- v/VVO.cif | 16 +- w/WCC.cif | 277 +++------------------- w/WO4.cif | 221 ++--------------- w/WO6.cif | 211 ++--------------- x/XCC.cif | 291 ++++------------------- 90 files changed, 4294 insertions(+), 21349 deletions(-) diff --git a/1/1CL.cif b/1/1CL.cif index 9e7fcad954..61f5a52a56 100644 --- a/1/1CL.cif +++ b/1/1CL.cif @@ -7,291 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -1CL 1CL 1cl NON-POLYMER 1 1 '.' +1CL 1CL "FE(8)-S(7) CLUSTER, OXIDIZED" NON-POLYMER 7 0 . data_comp_1CL -_chem_comp.id 1CL -_chem_comp.name "FE(8)-S(7) CLUSTER, OXIDIZED" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe8 S7" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2011-11-22 -_chem_comp.pdbx_modified_date 2011-12-02 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 671.215 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 1CL -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 3U7Q -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -1CL S1 S1 S S 0 1 N N N N N N 20.871 11.353 58.583 S1 1CL 1 -1CL FE1 FE1 FE FE 0 0 N N N N N N 19.528 10.070 60.086 FE1 1CL 2 -1CL FE2 FE2 FE FE 0 0 N N N N N N 21.329 8.918 58.755 FE2 1CL 3 -1CL FE3 FE3 FE FE 0 0 N N N N N N 18.904 7.635 58.862 FE3 1CL 4 -1CL FE4 FE4 FE FE 0 0 N N N N N N 19.348 9.925 57.470 FE4 1CL 5 -1CL FE5 FE5 FE FE 0 0 N N N N N N 21.149 11.743 54.811 FE5 1CL 6 -1CL FE6 FE6 FE FE 0 0 N N N N N N 22.903 14.344 57.246 FE6 1CL 7 -1CL FE7 FE7 FE FE 0 0 N N N N N N 23.823 12.463 55.395 FE7 1CL 8 -1CL FE8 FE8 FE FE 0 0 N N N N N N 22.991 11.070 57.619 FE8 1CL 9 -1CL S2A S2A S S 0 1 N N N N N N 20.349 7.977 60.606 S2A 1CL 10 -1CL S2B S2B S S 0 1 N N N N N N 21.975 13.830 55.172 S2B 1CL 11 -1CL S3A S3A S S 0 1 N N N N N N 17.605 9.548 58.916 S3A 1CL 12 -1CL S3B S3B S S 0 1 N N N N N N 24.554 12.734 57.580 S3B 1CL 13 -1CL S4A S4A S S 0 1 N N N N N N 20.246 7.864 57.052 S4A 1CL 14 -1CL S4B S4B S S 0 1 N N N N N N 22.906 10.366 55.406 S4B 1CL 15 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +1CL S1 S S -2.00 21.003 11.160 58.561 +1CL FE1 FE FE 0.00 19.554 10.109 59.957 +1CL FE2 FE FE 0.00 21.313 8.914 58.691 +1CL FE3 FE FE 0.00 19.047 7.930 58.890 +1CL FE4 FE FE 0.00 19.403 9.940 57.490 +1CL FE5 FE FE 0.00 21.060 11.761 54.581 +1CL FE6 FE FE 0.00 22.850 14.257 57.106 +1CL FE7 FE FE 0.00 23.587 12.470 55.711 +1CL FE8 FE FE 0.00 23.039 10.805 57.598 +1CL S2A S S -2.00 20.466 8.142 60.662 +1CL S2B S S -2.00 21.946 13.880 55.003 +1CL S3A S S -2.00 17.606 9.684 58.853 +1CL S3B S S -2.00 24.336 12.648 57.868 +1CL S4A S S -2.00 20.248 7.892 56.953 +1CL S4B S S -2.00 22.764 10.374 55.375 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -1CL S1 FE1 SING N N 1 2.27 0.04 2.27 0.04 -1CL S1 FE2 SING N N 2 2.28 0.04 2.28 0.04 -1CL S1 FE4 SING N N 3 2.28 0.04 2.28 0.04 -1CL S1 FE8 SING N N 4 2.27 0.04 2.27 0.04 -1CL FE1 S2A SING N N 5 2.28 0.04 2.28 0.04 -1CL FE1 S3A SING N N 6 2.27 0.04 2.27 0.04 -1CL FE2 S2A SING N N 7 2.27 0.04 2.27 0.04 -1CL FE2 S4A SING N N 8 2.27 0.04 2.27 0.04 -1CL FE3 S2A SING N N 9 2.27 0.04 2.27 0.04 -1CL FE3 S3A SING N N 10 2.27 0.04 2.27 0.04 -1CL FE3 S4A SING N N 11 2.28 0.04 2.28 0.04 -1CL FE4 S3A SING N N 12 2.28 0.04 2.28 0.04 -1CL FE4 S4A SING N N 13 2.27 0.04 2.27 0.04 -1CL FE5 S2B SING N N 14 2.33 0.05 2.33 0.05 -1CL FE5 S4B SING N N 15 2.33 0.05 2.33 0.05 -1CL FE6 S2B SING N N 16 2.33 0.04 2.33 0.04 -1CL FE6 S3B SING N N 17 2.33 0.04 2.33 0.04 -1CL FE7 S2B SING N N 18 2.28 0.04 2.28 0.04 -1CL FE7 S3B SING N N 19 2.28 0.04 2.28 0.04 -1CL FE7 S4B SING N N 20 2.27 0.04 2.27 0.04 -1CL FE8 S3B SING N N 21 2.27 0.04 2.27 0.04 -1CL FE8 S4B SING N N 22 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -1CL InChI InChI 1.03 InChI=1S/8Fe.7S -1CL InChIKey InChI 1.03 JKVMXLBGZBULKV-UHFFFAOYSA-N -1CL SMILES_CANONICAL CACTVS 3.370 "[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7" -1CL SMILES CACTVS 3.370 "[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7" -1CL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58" -1CL SMILES "OpenEye OEToolkits" 1.7.6 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -1CL 'Create component' 2011-11-22 RCSB -1CL 'Other modification' 2011-11-28 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -1CL S1 S 0.000 0.000 1 -1CL FE1 Fe 1.500 0.000 2 -1CL FE2 Fe 0.394 0.638 3 -1CL FE3 Fe 1.894 2.138 4 -1CL FE4 Fe 0.000 1.500 5 -1CL FE5 Fe 2.436 -3.783 6 -1CL FE6 Fe 4.012 -1.231 7 -1CL FE7 Fe 1.948 -1.719 8 -1CL FE8 Fe 0.638 -0.394 9 -1CL S2A S 1.894 0.638 10 -1CL S2B S 3.224 -2.507 11 -1CL S3A S 1.500 1.500 12 -1CL S3B S 2.736 -0.443 13 -1CL S4A S 0.394 2.138 14 -1CL S4B S 1.160 -2.995 15 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -1CL S1 FE1 SINGLE NONE 1 -1CL S1 FE2 SINGLE NONE 2 -1CL S1 FE4 SINGLE NONE 3 -1CL S1 FE8 SINGLE BEGINWEDGE 4 -1CL S2A FE1 SINGLE BEGINDASH 5 -1CL S3A FE1 SINGLE BEGINWEDGE 6 -1CL FE2 S2A SINGLE NONE 7 -1CL S4A FE2 SINGLE BEGINWEDGE 8 -1CL FE3 S2A SINGLE NONE 9 -1CL FE3 S3A SINGLE NONE 10 -1CL FE3 S4A SINGLE NONE 11 -1CL FE4 S3A SINGLE NONE 12 -1CL FE4 S4A SINGLE NONE 13 -1CL FE5 S2B SINGLE NONE 14 -1CL FE5 S4B SINGLE NONE 15 -1CL FE6 S2B SINGLE NONE 16 -1CL FE6 S3B SINGLE NONE 17 -1CL FE7 S2B SINGLE NONE 18 -1CL FE7 S3B SINGLE NONE 19 -1CL FE7 S4B SINGLE NONE 20 -1CL FE8 S3B SINGLE NONE 21 -1CL FE8 S4B SINGLE NONE 22 - -_pdbe_chem_comp_substructure.comp_id 1CL -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'[Fe]1[S]2[Fe][S]3[Fe]2[S]1[Fe]3[S@]12[Fe]3[S@]4[Fe]5[S@@]3[Fe]1[S@]5[Fe]42' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8Fe.7S -_pdbe_chem_comp_substructure.substructure_inchikeys JKVMXLBGZBULKV-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -1CL S1 S1 1 -1CL FE1 S1 1 -1CL FE2 S1 1 -1CL FE3 S1 1 -1CL FE4 S1 1 -1CL FE5 S1 1 -1CL FE6 S1 1 -1CL FE7 S1 1 -1CL FE8 S1 1 -1CL S2A S1 1 -1CL S2B S1 1 -1CL S3A S1 1 -1CL S3B S1 1 -1CL S4A S1 1 -1CL S4B S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id 1CL -_pdbe_chem_comp_rdkit_properties.exactmw 671.284 -_pdbe_chem_comp_rdkit_properties.amw 671.229 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 1 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 15 -_pdbe_chem_comp_rdkit_properties.NumAtoms 15 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 15 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 9 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 9 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 9 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 124.723 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.517 -_pdbe_chem_comp_rdkit_properties.CrippenMR 53.137 -_pdbe_chem_comp_rdkit_properties.chi0v 20.235 -_pdbe_chem_comp_rdkit_properties.chi1v 39.278 -_pdbe_chem_comp_rdkit_properties.chi2v 280.500 -_pdbe_chem_comp_rdkit_properties.chi3v 280.500 -_pdbe_chem_comp_rdkit_properties.chi4v 637.062 -_pdbe_chem_comp_rdkit_properties.chi0n 5.686 -_pdbe_chem_comp_rdkit_properties.chi1n 3.175 -_pdbe_chem_comp_rdkit_properties.chi2n 1.833 -_pdbe_chem_comp_rdkit_properties.chi3n 1.833 -_pdbe_chem_comp_rdkit_properties.chi4n 1.298 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.606 -_pdbe_chem_comp_rdkit_properties.kappa1 11.211 -_pdbe_chem_comp_rdkit_properties.kappa2 3.093 -_pdbe_chem_comp_rdkit_properties.kappa3 0.797 -_pdbe_chem_comp_rdkit_properties.Phi 2.312 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -1CL UniChem PDBe 1CL -1CL UniChem PDBe CLF +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +1CL S1 FE1 SING 2.27 0.04 2.27 0.04 +1CL S1 FE2 SING 2.27 0.04 2.27 0.04 +1CL S1 FE4 SING 2.28 0.04 2.28 0.04 +1CL S1 FE8 SING 2.28 0.04 2.28 0.04 +1CL FE1 S2A SING 2.28 0.04 2.28 0.04 +1CL FE1 S3A SING 2.28 0.04 2.28 0.04 +1CL FE2 S2A SING 2.28 0.04 2.28 0.04 +1CL FE2 S4A SING 2.28 0.04 2.28 0.04 +1CL FE3 S2A SING 2.28 0.04 2.28 0.04 +1CL FE3 S3A SING 2.27 0.04 2.27 0.04 +1CL FE3 S4A SING 2.28 0.04 2.28 0.04 +1CL FE4 S3A SING 2.27 0.04 2.27 0.04 +1CL FE4 S4A SING 2.28 0.04 2.28 0.04 +1CL FE5 S2B SING 2.33 0.05 2.33 0.05 +1CL FE5 S4B SING 2.33 0.05 2.33 0.05 +1CL FE6 S2B SING 2.33 0.04 2.33 0.04 +1CL FE6 S3B SING 2.33 0.04 2.33 0.04 +1CL FE7 S2B SING 2.27 0.04 2.27 0.04 +1CL FE7 S3B SING 2.28 0.04 2.28 0.04 +1CL FE7 S4B SING 2.28 0.04 2.28 0.04 +1CL FE8 S3B SING 2.27 0.04 2.27 0.04 +1CL FE8 S4B SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -1CL S1 -0.719 0.337 0.795 ETKDGv3 1 -1CL FE1 -1.447 -1.015 -0.834 ETKDGv3 2 -1CL FE2 -1.899 1.539 0.119 ETKDGv3 3 -1CL FE3 -3.917 -0.238 0.043 ETKDGv3 4 -1CL FE4 -1.897 -0.555 1.809 ETKDGv3 5 -1CL FE5 1.975 -0.094 -2.163 ETKDGv3 6 -1CL FE6 3.986 0.833 0.112 ETKDGv3 7 -1CL FE7 2.785 -1.564 -0.004 ETKDGv3 8 -1CL FE8 0.946 0.338 0.784 ETKDGv3 9 -1CL S2A -1.984 -0.287 -0.112 ETKDGv3 10 -1CL S2B 2.005 0.238 -0.406 ETKDGv3 11 -1CL S3A -1.793 -1.021 0.110 ETKDGv3 12 -1CL S3B 1.981 0.404 0.167 ETKDGv3 13 -1CL S4A -2.027 0.236 -0.263 ETKDGv3 14 -1CL S4B 2.005 0.315 -0.155 ETKDGv3 15 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +1CL acedrg 302 'dictionary generator' +1CL 'acedrg_database' 12 'data source' +1CL rdkit 2019.09.1 'Chemoinformatics tool' +1CL servalcat 0.4.92 'optimization tool' +1CL metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -303,12 +88,12 @@ _chem_comp_angle.value_angle_esd 1CL S2A FE1 S1 109.495 7.609 1CL S2A FE1 S3A 109.495 7.609 1CL S1 FE1 S3A 109.495 7.609 +1CL S2A FE2 S1 109.495 7.609 +1CL S2A FE2 S4A 109.495 7.609 1CL S1 FE2 S4A 109.495 7.609 -1CL S1 FE2 S2A 109.495 7.609 -1CL S4A FE2 S2A 109.495 7.609 +1CL S2A FE3 S3A 109.495 7.609 +1CL S2A FE3 S4A 109.495 7.609 1CL S3A FE3 S4A 109.495 7.609 -1CL S3A FE3 S2A 109.495 7.609 -1CL S4A FE3 S2A 109.495 7.609 1CL S1 FE4 S3A 109.495 7.609 1CL S1 FE4 S4A 109.495 7.609 1CL S3A FE4 S4A 109.495 7.609 @@ -320,10 +105,3 @@ _chem_comp_angle.value_angle_esd 1CL S1 FE8 S3B 109.495 7.609 1CL S1 FE8 S4B 109.495 7.609 1CL S3B FE8 S4B 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1CL servalcat 0.4.62 'optimization tool' diff --git a/2/2MO.cif b/2/2MO.cif index 19c8d2a13a..4ab5a0d22e 100644 --- a/2/2MO.cif +++ b/2/2MO.cif @@ -7,202 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -2MO 2MO 2mo NON-POLYMER 1 1 '.' +2MO 2MO "MOLYBDENUM (IV)OXIDE" NON-POLYMER 2 0 . data_comp_2MO -_chem_comp.id 2MO -_chem_comp.name "MOLYBDENUM (IV)OXIDE" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo O2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 127.939 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 2MO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1DGJ -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -2MO MO MO MO MO 0 0 N N N N N N -5.263 53.025 74.900 MO 2MO 1 -2MO OT1 OT1 O O 0 1 N N N N N N -5.388 54.432 73.991 OT1 2MO 2 -2MO OT2 OT2 O O 0 1 N N N N N N -6.366 53.250 76.182 OT2 2MO 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +2MO MO MO MO 0.00 -5.289 53.043 74.903 +2MO OT1 O O -2.00 -5.754 54.403 74.073 +2MO OT2 O O -2.00 -6.329 53.440 76.135 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -2MO MO OT1 DOUB N N 1 1.66 0.02 1.66 0.02 -2MO MO OT2 DOUB N N 2 1.66 0.02 1.66 0.02 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -2MO SMILES ACDLabs 10.04 O=[Mo]=O -2MO InChI InChI 1.06 InChI=1S/Mo.2O -2MO InChIKey InChI 1.06 QXYJCZRRLLQGCR-UHFFFAOYSA-N -2MO SMILES_CANONICAL CACTVS 3.385 O=[Mo]=O -2MO SMILES CACTVS 3.385 O=[Mo]=O -2MO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O=[Mo]=O -2MO SMILES "OpenEye OEToolkits" 2.0.7 O=[Mo]=O - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -2MO "SYSTEMATIC NAME" ACDLabs 10.04 dioxomolybdenum -2MO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 bis(oxidanylidene)molybdenum - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -2MO 'Create component' 1999-07-08 EBI -2MO 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -2MO MO Mo 4.299 0.000 1 -2MO OT1 O 5.598 0.750 2 -2MO OT2 O 3.000 -0.750 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -2MO MO OT1 DOUBLE NONE 1 -2MO MO OT2 DOUBLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id 2MO -_pdbe_chem_comp_rdkit_properties.exactmw 129.895 -_pdbe_chem_comp_rdkit_properties.amw 127.938 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 25.985 -_pdbe_chem_comp_rdkit_properties.tpsa 34.140 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.240 -_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 -_pdbe_chem_comp_rdkit_properties.chi0v 3.232 -_pdbe_chem_comp_rdkit_properties.chi1v 1.972 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.225 -_pdbe_chem_comp_rdkit_properties.chi1n 0.333 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.288 -_pdbe_chem_comp_rdkit_properties.kappa1 3.288 -_pdbe_chem_comp_rdkit_properties.kappa2 2.288 -_pdbe_chem_comp_rdkit_properties.kappa3 2.288 -_pdbe_chem_comp_rdkit_properties.Phi 2.508 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -2MO UniChem PDBe 2MO -2MO UniChem eMolecules 490547 -2MO UniChem SureChEMBL SCHEMBL129727 -2MO UniChem PubChem 29320 -2MO UniChem ACTor 12058-08-1 -2MO UniChem ACTor 18868-43-4 -2MO UniChem Nikkaji J96.263E -2MO UniChem 'EPA CompTox Dashboard' DTXSID10879986 -2MO UniChem ChemicalBook CB3140754 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +2MO MO OT1 DOUB 1.66 0.02 1.66 0.02 +2MO MO OT2 DOUB 1.66 0.02 1.66 0.02 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -2MO MO -0.370 1.164 -0.000 ETKDGv3 1 -2MO OT1 1.740 -0.374 0.000 ETKDGv3 2 -2MO OT2 -1.370 -0.790 -0.000 ETKDGv3 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2MO acedrg 302 'dictionary generator' +2MO 'acedrg_database' 12 'data source' +2MO rdkit 2019.09.1 'Chemoinformatics tool' +2MO servalcat 0.4.92 'optimization tool' +2MO metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -212,10 +54,3 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 2MO OT2 MO OT1 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2MO servalcat 0.4.62 'optimization tool' diff --git a/4/4SM.cif b/4/4SM.cif index 07d949b2b7..35b939d226 100644 --- a/4/4SM.cif +++ b/4/4SM.cif @@ -7,237 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -4SM 4SM 4sm NON-POLYMER 1 1 '.' +4SM 4SM TETRATHIOMOLYBDATE NON-POLYMER 4 0 . data_comp_4SM -_chem_comp.id 4SM -_chem_comp.name TETRATHIOMOLYBDATE -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -2 -_chem_comp.pdbx_initial_date 2009-10-20 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 224.200 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 4SM -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 3K7R -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -4SM S1 S1 S S -1 1 N N N N N N 81.199 13.030 41.318 S1 4SM 1 -4SM MO1 MO1 MO MO 0 0 N N N N N N 79.975 11.881 42.759 MO1 4SM 2 -4SM S2 S2 S S -1 1 N N N N N N 78.679 10.489 41.618 S2 4SM 3 -4SM S3 S3 S S 0 1 N N N N N N 78.652 13.337 43.778 S3 4SM 4 -4SM S4 S4 S S 0 1 N N N N N N 81.209 10.827 44.219 S4 4SM 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +4SM S1 S S -2.00 81.229 12.982 41.347 +4SM MO1 MO MO 0.00 79.956 11.900 42.748 +4SM S2 S S -2.00 78.722 10.473 41.655 +4SM S3 S S -2.00 78.673 13.311 43.804 +4SM S4 S S -2.00 81.201 10.833 44.185 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -4SM S1 MO1 SING N N 1 2.18 0.04 2.18 0.04 -4SM MO1 S3 DOUB N N 2 2.18 0.04 2.18 0.04 -4SM MO1 S4 DOUB N N 3 2.18 0.04 2.18 0.04 -4SM S2 MO1 SING N N 4 2.18 0.04 2.18 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -4SM SMILES ACDLabs 11.02 "[S-][Mo]([S-])(=S)=S" -4SM SMILES_CANONICAL CACTVS 3.352 "[S-][Mo]([S-])(=S)=S" -4SM SMILES CACTVS 3.352 "[S-][Mo]([S-])(=S)=S" -4SM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[S-][Mo](=S)(=S)[S-]" -4SM SMILES "OpenEye OEToolkits" 1.7.0 "[S-][Mo](=S)(=S)[S-]" -4SM InChI InChI 1.03 InChI=1S/Mo.4S/q;;;2*-1 -4SM InChIKey InChI 1.03 CXVCSRUYMINUSF-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -4SM "SYSTEMATIC NAME" ACDLabs 11.02 disulfido(dithioxo)molybdenum -4SM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 bis(sulfanidyl)-bis(sulfanylidene)molybdenum - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -4SM 'Create component' 2009-10-20 RCSB -4SM 'Modify descriptor' 2011-06-04 RCSB - -_pdbe_chem_comp_drugbank_details.comp_id 4SM -_pdbe_chem_comp_drugbank_details.drugbank_id DB05088 -_pdbe_chem_comp_drugbank_details.type 'small molecule' -_pdbe_chem_comp_drugbank_details.name Tetrathiomolybdate -_pdbe_chem_comp_drugbank_details.description -"Tetrathiomolybdate is an oral, small-molecule, anticopper agent that is highly specific for lowering the levels of free copper in serum. COPREXA has completed pivotal clinical trials for the treatment of neurologic Wilson's disease. It is also developed for fibrotic disorders based upon the rationale that the fibrotic disease process is dependent upon the availability of free copper in the body." -_pdbe_chem_comp_drugbank_details.cas_number 16330-92-0 -_pdbe_chem_comp_drugbank_details.mechanism_of_action -'Tetrathiomolybdate has demonstrated the ability to inhibit fibrosis in a number of well established animal models through the sequestration of available copper and inhibition of key fibrotric cytokines, including secreted protein acid rich in cysteine (SPARC), NFkappaB, TGF-beta, FGF-2, IL-1, IL-6, IL-8, and connective tissue growth factor (CTGF).' - -loop_ -_pdbe_chem_comp_synonyms.comp_id -_pdbe_chem_comp_synonyms.name -_pdbe_chem_comp_synonyms.provenance -_pdbe_chem_comp_synonyms.type -4SM Thiomolybdate DrugBank ? -4SM 'Tiomolibdate ion' DrugBank ? -4SM Copexa DrugBank 'International brand' -4SM Coprexa DrugBank 'International brand' - -_pdbe_chem_comp_drugbank_targets.comp_id 4SM -_pdbe_chem_comp_drugbank_targets.drugbank_id DB05088 -_pdbe_chem_comp_drugbank_targets.name 'Amyloid beta A4 protein' -_pdbe_chem_comp_drugbank_targets.organism Humans -_pdbe_chem_comp_drugbank_targets.uniprot_id P05067 -_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown -_pdbe_chem_comp_drugbank_targets.ordinal 1 - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -4SM S1 S -0.747 -1.081 1 -4SM MO1 Mo -0.001 0.220 2 -4SM S2 S 0.753 -1.077 3 -4SM S3 S -1.302 0.966 4 -4SM S4 S 1.296 0.973 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -4SM S1 MO1 SINGLE NONE 1 -4SM MO1 S3 DOUBLE NONE 2 -4SM MO1 S4 DOUBLE NONE 3 -4SM S2 MO1 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id 4SM -_pdbe_chem_comp_rdkit_properties.exactmw 225.795 -_pdbe_chem_comp_rdkit_properties.amw 224.208 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 49.655 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.289 -_pdbe_chem_comp_rdkit_properties.CrippenMR 29.912 -_pdbe_chem_comp_rdkit_properties.chi0v 7.314 -_pdbe_chem_comp_rdkit_properties.chi1v 11.832 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.041 -_pdbe_chem_comp_rdkit_properties.chi1n 0.667 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.828 -_pdbe_chem_comp_rdkit_properties.kappa1 6.828 -_pdbe_chem_comp_rdkit_properties.kappa2 2.217 -_pdbe_chem_comp_rdkit_properties.kappa3 25.554 -_pdbe_chem_comp_rdkit_properties.Phi 3.028 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -4SM UniChem DrugBank DB05088 -4SM UniChem PDBe 4SM -4SM UniChem ChEBI 30703 -4SM UniChem fdasrs 91U3TGV99T -4SM UniChem 'PubChem TPHARMA' 49663731 -4SM UniChem 'Probes And Drugs' PD098425 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +4SM S1 MO1 SING 2.18 0.04 2.18 0.04 +4SM MO1 S3 DOUB 2.18 0.04 2.18 0.04 +4SM MO1 S4 DOUB 2.18 0.04 2.18 0.04 +4SM S2 MO1 SING 2.18 0.04 2.18 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -4SM S1 2.098 1.137 -0.063 ETKDGv3 1 -4SM MO1 -0.008 -0.088 0.007 ETKDGv3 2 -4SM S2 -1.866 1.482 -0.148 ETKDGv3 3 -4SM S3 -0.089 -1.402 -1.569 ETKDGv3 4 -4SM S4 -0.136 -1.128 1.773 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +4SM acedrg 302 'dictionary generator' +4SM 'acedrg_database' 12 'data source' +4SM rdkit 2019.09.1 'Chemoinformatics tool' +4SM servalcat 0.4.92 'optimization tool' +4SM metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -252,10 +63,3 @@ _chem_comp_angle.value_angle_esd 4SM S2 MO1 S3 109.455 2.079 4SM S2 MO1 S4 109.455 2.079 4SM S3 MO1 S4 109.455 2.079 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4SM servalcat 0.4.62 'optimization tool' diff --git a/6/6BP.cif b/6/6BP.cif index 079858be47..9dfae7ac79 100644 --- a/6/6BP.cif +++ b/6/6BP.cif @@ -7,182 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6BP 6BP 6bp NON-POLYMER 1 1 '.' +6BP 6BP HEXABROMOPLATINATE(IV) NON-POLYMER 6 0 . data_comp_6BP -_chem_comp.id 6BP -_chem_comp.name HEXABROMOPLATINATE(IV) -_chem_comp.type non-polymer -_chem_comp.formula "Br6 Pt" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -2 -_chem_comp.pdbx_initial_date 2010-10-07 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 674.502 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 6BP -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 2XTH -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -6BP PT PT PT PT 0 0 N N N N N N 5.892 3.770 29.866 PT 6BP 1 -6BP BR1 BR1 BR BR 0 0 N N N N N N 6.992 1.572 29.719 BR1 6BP 2 -6BP BR2 BR2 BR BR 0 0 N N N N N N 4.652 5.798 29.728 BR2 6BP 3 -6BP BR3 BR3 BR BR 0 0 N N N N N N 4.033 2.670 30.992 BR3 6BP 4 -6BP BR4 BR4 BR BR 0 0 N N N N N N 7.371 4.665 28.399 BR4 6BP 5 -6BP BR5 BR5 BR BR -1 0 N N N N N N 4.435 3.087 27.737 BR5 6BP 6 -6BP BR6 BR6 BR BR -1 0 N N N N N N 7.082 4.165 31.716 BR6 6BP 7 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6BP PT PT PT 0.00 5.873 3.751 29.844 +6BP BR1 BR BR -1.00 7.107 1.523 28.836 +6BP BR2 BR BR -1.00 4.497 5.889 28.822 +6BP BR3 BR BR -1.00 3.897 2.439 31.218 +6BP BR4 BR BR -1.00 7.604 5.050 28.164 +6BP BR5 BR BR -1.00 4.373 2.953 27.695 +6BP BR6 BR BR -1.00 7.298 4.960 31.848 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -6BP PT BR1 SING N N 1 2.47 0.05 2.47 0.05 -6BP PT BR2 SING N N 2 2.47 0.05 2.47 0.05 -6BP PT BR3 SING N N 3 2.47 0.05 2.47 0.05 -6BP PT BR4 SING N N 4 2.47 0.05 2.47 0.05 -6BP PT BR5 SING N N 5 2.47 0.05 2.47 0.05 -6BP PT BR6 SING N N 6 2.47 0.05 2.47 0.05 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -6BP SMILES_CANONICAL CACTVS 3.352 Br[Pt](Br)(Br)(Br)(Br)Br -6BP SMILES CACTVS 3.352 Br[Pt](Br)(Br)(Br)(Br)Br -6BP SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 Br[Pt](Br)(Br)(Br)(Br)Br -6BP SMILES "OpenEye OEToolkits" 1.6.1 Br[Pt](Br)(Br)(Br)(Br)Br -6BP InChI InChI 1.03 InChI=1S/6BrH.Pt/h6*1H;/q;;;;;;+4/p-6 -6BP InChIKey InChI 1.03 VOEHEFXBCNCSCK-UHFFFAOYSA-H - -_pdbx_chem_comp_identifier.comp_id 6BP -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.6.1 -_pdbx_chem_comp_identifier.identifier hexabromoplatinum - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -6BP 'Create component' 2010-10-07 EBI -6BP 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -6BP PT Pt 5.049 1.299 1 -6BP BR1 Br 6.348 2.049 2 -6BP BR2 Br 3.750 0.549 3 -6BP BR3 Br 4.299 2.598 4 -6BP BR4 Br 5.799 0.000 5 -6BP BR5 Br 0.000 2.799 6 -6BP BR6 Br 4.674 5.598 7 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -6BP PT BR1 SINGLE NONE 1 -6BP PT BR2 SINGLE NONE 2 -6BP PT BR3 SINGLE NONE 3 -6BP PT BR4 SINGLE NONE 4 -6BP PT BR5 SINGLE NONE 5 -6BP PT BR6 SINGLE NONE 6 - -_pdbe_chem_comp_rdkit_properties.comp_id 6BP - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -6BP UniChem PDBe 6BP -6BP UniChem eMolecules 504425 -6BP UniChem PubChem 101607970 -6BP UniChem PubChem 61855 -6BP UniChem Nikkaji J415.431B - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -6BP BR2 PT BR3 179.98 0.01 -6BP BR2 PT BR5 90.0 0.713 -6BP BR2 PT BR6 90.0 0.713 -6BP BR2 PT BR1 90.0 0.713 -6BP BR2 PT BR4 90.0 0.713 -6BP BR3 PT BR5 90.0 0.713 -6BP BR3 PT BR6 90.0 0.713 -6BP BR3 PT BR1 90.0 0.713 -6BP BR3 PT BR4 90.0 0.713 -6BP BR5 PT BR6 90.0 0.713 -6BP BR5 PT BR1 90.0 0.713 -6BP BR5 PT BR4 179.98 0.01 -6BP BR6 PT BR1 179.98 0.01 -6BP BR6 PT BR4 90.0 0.713 -6BP BR1 PT BR4 90.0 0.713 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6BP servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6BP PT BR1 SING 2.740 0.04 2.740 0.04 +6BP PT BR2 SING 2.740 0.04 2.740 0.04 +6BP PT BR3 SING 2.740 0.04 2.740 0.04 +6BP PT BR4 SING 2.740 0.04 2.740 0.04 +6BP PT BR5 SING 2.740 0.04 2.740 0.04 +6BP PT BR6 SING 2.740 0.04 2.740 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6BP acedrg 302 "dictionary generator" +6BP acedrg_database 12 "data source" +6BP rdkit 2019.09.1 "Chemoinformatics tool" +6BP servalcat 0.4.92 'optimization tool' diff --git a/6/6ML.cif b/6/6ML.cif index 98a8cea66e..140dd304a5 100644 --- a/6/6ML.cif +++ b/6/6ML.cif @@ -7,248 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6ML 6ML 6ml NON-POLYMER 1 1 '.' +6ML 6ML "oxygen-damaged SF4" NON-POLYMER 6 0 . data_comp_6ML -_chem_comp.id 6ML -_chem_comp.name "oxygen-damaged SF4" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 O2 S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2016-05-09 -_chem_comp.pdbx_modified_date 2017-03-17 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 383.639 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 6ML -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 5JSH -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -6ML FE1 FE1 FE FE 0 0 N N N N N N 133.328 -24.710 32.967 FE1 6ML 1 -6ML FE2 FE2 FE FE 0 0 N N N N N N 135.782 -26.661 32.682 FE2 6ML 2 -6ML FE3 FE3 FE FE 0 0 N N N N N N 132.360 -25.799 35.214 FE3 6ML 3 -6ML FE4 FE4 FE FE 0 0 N N N N N N 132.938 -27.920 33.775 FE4 6ML 4 -6ML S1 S1 S S 0 1 N N N N N N 136.666 -26.359 34.728 S1 6ML 5 -6ML S2 S2 S S 0 1 N N N N N N 133.739 -24.056 35.067 S2 6ML 6 -6ML S3 S3 S S 0 1 N N N N N N 131.670 -26.205 33.107 S3 6ML 7 -6ML S4 S4 S S 0 1 N N N N N N 133.582 -27.531 35.871 S4 6ML 8 -6ML O24 O1 O O 0 1 N N N N N N 134.434 -27.942 32.641 O24 6ML 9 -6ML O12 O2 O O 0 1 N N N N N N 134.953 -25.091 32.125 O12 6ML 10 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6ML FE1 FE FE 0.00 133.237 -24.511 33.016 +6ML FE2 FE FE 0.00 135.934 -26.726 32.452 +6ML FE3 FE FE 0.00 132.404 -25.795 35.152 +6ML FE4 FE FE 0.00 132.934 -28.000 33.815 +6ML S1 S S -2.00 136.698 -26.300 34.612 +6ML S2 S S -2.00 133.784 -23.991 35.215 +6ML S3 S S -2.00 131.660 -26.218 33.034 +6ML S4 S S -2.00 133.474 -27.603 36.042 +6ML O24 O O -2.00 134.528 -28.136 32.791 +6ML O12 O O -2.00 134.794 -25.096 32.098 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -6ML O12 FE2 SING N N 1 2.02 0.1 2.02 0.1 -6ML O12 FE1 SING N N 2 1.9 0.1 1.9 0.1 -6ML O24 FE2 SING N N 3 2.02 0.1 2.02 0.1 -6ML O24 FE4 SING N N 4 1.9 0.1 1.9 0.1 -6ML FE2 S1 SING N N 5 2.33 0.1 2.33 0.1 -6ML FE1 S3 SING N N 6 2.33 0.06 2.33 0.06 -6ML FE1 S2 SING N N 7 2.33 0.06 2.33 0.06 -6ML S3 FE4 SING N N 8 2.33 0.06 2.33 0.06 -6ML S3 FE3 SING N N 9 2.27 0.04 2.27 0.04 -6ML FE4 S4 SING N N 10 2.33 0.06 2.33 0.06 -6ML S2 FE3 SING N N 11 2.27 0.04 2.27 0.04 -6ML FE3 S4 SING N N 12 2.28 0.04 2.28 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -6ML InChI InChI 1.03 InChI=1S/4Fe.2O.H2S.3S/h;;;;;;1H2;;;/q;;;+1;;;;;;/p-1 -6ML InChIKey InChI 1.03 DCVJTSMMUVGUAG-UHFFFAOYSA-M -6ML SMILES_CANONICAL CACTVS 3.385 S.O1[Fe]O[Fe]2S[Fe](S[Fe]1)S2 -6ML SMILES CACTVS 3.385 S.O1[Fe]O[Fe]2S[Fe](S[Fe]1)S2 -6ML SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 O1[Fe](O[Fe]2S[Fe]3[S]2[Fe]1S3)[S] -6ML SMILES "OpenEye OEToolkits" 2.0.5 O1[Fe](O[Fe]2S[Fe]3[S]2[Fe]1S3)[S] - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -6ML 'Create component' 2016-05-09 EBI -6ML 'Other modification' 2016-05-25 RCSB -6ML 'Other modification' 2016-06-02 RCSB -6ML 'Initial release' 2017-03-22 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -6ML FE1 Fe 0.719 1.225 1 -6ML FE2 Fe 1.387 -1.286 2 -6ML FE3 Fe -2.179 1.230 3 -6ML FE4 Fe -1.121 -0.609 4 -6ML S1 S 2.446 -2.348 5 -6ML S2 S 0.333 2.674 6 -6ML S3 S -0.731 0.839 7 -6ML S4 S -2.569 -0.218 8 -6ML O24 O -0.063 -1.671 9 -6ML O12 O 1.778 0.163 10 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -6ML O12 FE2 SINGLE NONE 1 -6ML O12 FE1 SINGLE NONE 2 -6ML O24 FE2 SINGLE NONE 3 -6ML O24 FE4 SINGLE NONE 4 -6ML FE2 S1 SINGLE NONE 5 -6ML FE1 S3 SINGLE NONE 6 -6ML FE1 S2 SINGLE NONE 7 -6ML S3 FE4 SINGLE NONE 8 -6ML S3 FE3 SINGLE NONE 9 -6ML FE4 S4 SINGLE NONE 10 -6ML S2 FE3 SINGLE NONE 11 -6ML FE3 S4 SINGLE NONE 12 - -_pdbe_chem_comp_substructure.comp_id 6ML -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe]2S[Fe]3S[Fe]1[S]23' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.2O.3S -_pdbe_chem_comp_substructure.substructure_inchikeys GWWDPZXMCMEZQG-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -6ML FE1 S1 1 -6ML FE2 S1 1 -6ML FE3 S1 1 -6ML FE4 S1 1 -6ML S2 S1 1 -6ML S3 S1 1 -6ML S4 S1 1 -6ML O24 S1 1 -6ML O12 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id 6ML -_pdbe_chem_comp_rdkit_properties.exactmw 383.618 -_pdbe_chem_comp_rdkit_properties.amw 383.646 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 86.426 -_pdbe_chem_comp_rdkit_properties.tpsa 18.460 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.446 -_pdbe_chem_comp_rdkit_properties.CrippenMR 32.534 -_pdbe_chem_comp_rdkit_properties.chi0v 11.546 -_pdbe_chem_comp_rdkit_properties.chi1v 16.663 -_pdbe_chem_comp_rdkit_properties.chi2v 58.083 -_pdbe_chem_comp_rdkit_properties.chi3v 58.083 -_pdbe_chem_comp_rdkit_properties.chi4v 79.323 -_pdbe_chem_comp_rdkit_properties.chi0n 3.864 -_pdbe_chem_comp_rdkit_properties.chi1n 1.732 -_pdbe_chem_comp_rdkit_properties.chi2n 0.583 -_pdbe_chem_comp_rdkit_properties.chi3n 0.583 -_pdbe_chem_comp_rdkit_properties.chi4n 0.334 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.398 -_pdbe_chem_comp_rdkit_properties.kappa1 8.686 -_pdbe_chem_comp_rdkit_properties.kappa2 3.211 -_pdbe_chem_comp_rdkit_properties.kappa3 1.250 -_pdbe_chem_comp_rdkit_properties.Phi 2.789 - -_pdbe_chem_comp_external_mappings.comp_id 6ML -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id 6ML +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6ML O12 FE2 SING 2.02 0.1 2.02 0.1 +6ML O12 FE1 SING 1.9 0.1 1.9 0.1 +6ML O24 FE2 SING 2.02 0.1 2.02 0.1 +6ML O24 FE4 SING 1.9 0.1 1.9 0.1 +6ML FE2 S1 SING 2.33 0.1 2.33 0.1 +6ML FE1 S3 SING 2.33 0.06 2.33 0.06 +6ML FE1 S2 SING 2.33 0.06 2.33 0.06 +6ML S3 FE4 SING 2.33 0.06 2.33 0.06 +6ML S3 FE3 SING 2.28 0.04 2.28 0.04 +6ML FE4 S4 SING 2.33 0.06 2.33 0.06 +6ML S2 FE3 SING 2.27 0.04 2.27 0.04 +6ML FE3 S4 SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -6ML FE1 -0.562 -0.739 1.662 ETKDGv3 1 -6ML FE2 1.443 -1.274 -0.477 ETKDGv3 2 -6ML FE3 -2.222 -0.306 -0.388 ETKDGv3 3 -6ML FE4 -0.071 1.258 -0.739 ETKDGv3 4 -6ML S1 2.666 0.088 0.606 ETKDGv3 5 -6ML S2 -1.315 -0.564 0.649 ETKDGv3 6 -6ML S3 -1.275 0.652 1.259 ETKDGv3 7 -6ML S4 -0.600 2.064 -0.700 ETKDGv3 8 -6ML O24 1.232 0.178 -2.012 ETKDGv3 9 -6ML O12 0.705 -1.359 0.140 ETKDGv3 10 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6ML acedrg 302 'dictionary generator' +6ML 'acedrg_database' 12 'data source' +6ML rdkit 2019.09.1 'Chemoinformatics tool' +6ML servalcat 0.4.92 'optimization tool' +6ML metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -269,10 +82,3 @@ _chem_comp_angle.value_angle_esd 6ML S3 FE4 O24 109.471 5.0 6ML S3 FE4 S4 109.471 5.0 6ML O24 FE4 S4 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6ML servalcat 0.4.62 'optimization tool' diff --git a/8/8JU.cif b/8/8JU.cif index 2a33d57df1..3f781c734c 100644 --- a/8/8JU.cif +++ b/8/8JU.cif @@ -7,241 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8JU 8JU 8ju NON-POLYMER 1 1 '.' +8JU 8JU "FE4-S4-O CLUSTER" NON-POLYMER 5 0 . data_comp_8JU -_chem_comp.id 8JU -_chem_comp.name "FE4-S4-O CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 O S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2017-07-20 -_chem_comp.pdbx_modified_date 2018-06-22 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 367.639 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 8JU -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 5XVD -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -8JU S2 S1 S S 0 1 N N N N N N 87.413 -7.244 -9.027 S2 8JU 1 -8JU FE2 FE1 FE FE 0 0 N N N N N N 89.765 -7.254 -8.924 FE2 8JU 2 -8JU FE3 FE2 FE FE 0 0 N N N N N N 88.173 -7.636 -6.938 FE3 8JU 3 -8JU S3 S2 S S 0 1 N N N N N N 90.414 -7.949 -6.975 S3 8JU 4 -8JU FE1 FE3 FE FE 0 0 N N N N N N 87.495 -5.362 -7.727 FE1 8JU 5 -8JU S4 S3 S S 0 1 N N N N N N 87.618 -5.951 -5.599 S4 8JU 6 -8JU S1 S4 S S 0 1 N N N N N N 88.853 -3.628 -8.056 S1 8JU 7 -8JU FE4 FE4 FE FE 0 0 N N N N N N 90.662 -4.317 -7.872 FE4 8JU 8 -8JU O O1 O O 0 1 N N N N N N 90.831 -5.690 -8.990 O 8JU 9 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8JU S2 S S -2.00 87.605 -7.069 -9.083 +8JU FE2 FE FE 0.00 89.880 -7.539 -8.981 +8JU FE3 FE FE 0.00 88.193 -7.663 -6.959 +8JU S3 S S -2.00 90.399 -8.187 -6.809 +8JU FE1 FE FE 0.00 87.270 -5.308 -7.674 +8JU S4 S S -2.00 87.721 -5.948 -5.533 +8JU S1 S S -2.00 88.644 -3.598 -8.259 +8JU FE4 FE FE 0.00 90.734 -4.618 -8.112 +8JU O O O -2.00 90.869 -5.980 -9.430 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -8JU S2 FE2 SING N N 1 2.33 0.06 2.33 0.06 -8JU S2 FE3 SING N N 2 2.28 0.04 2.28 0.04 -8JU S2 FE1 SING N N 3 2.28 0.04 2.28 0.04 -8JU FE2 S3 SING N N 4 2.33 0.06 2.33 0.06 -8JU FE2 O SING N N 5 1.9 0.1 1.9 0.1 -8JU FE3 S3 SING N N 6 2.28 0.04 2.28 0.04 -8JU FE3 S4 SING N N 7 2.28 0.04 2.28 0.04 -8JU FE1 S4 SING N N 8 2.28 0.04 2.28 0.04 -8JU FE1 S1 SING N N 9 2.27 0.04 2.27 0.04 -8JU S1 FE4 SING N N 10 2.33 0.06 2.33 0.06 -8JU FE4 O SING N N 11 1.9 0.1 1.9 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -8JU InChI InChI 1.03 InChI=1S/4Fe.O.4S -8JU InChIKey InChI 1.03 RAQKYMZLKKCSFU-UHFFFAOYSA-N -8JU SMILES_CANONICAL CACTVS 3.385 O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2 -8JU SMILES CACTVS 3.385 O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2 -8JU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3 -8JU SMILES "OpenEye OEToolkits" 2.0.6 O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -8JU 'Create component' 2017-07-20 RCSB -8JU 'Initial release' 2018-06-27 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -8JU S2 S -0.459 0.579 1 -8JU FE2 Fe 0.991 0.964 2 -8JU FE3 Fe -1.907 0.969 3 -8JU S3 S 0.605 2.414 4 -8JU FE1 Fe -0.850 -0.870 5 -8JU S4 S -2.298 -0.479 6 -8JU S1 S 0.209 -1.932 7 -8JU FE4 Fe 1.659 -1.547 8 -8JU O O 2.050 -0.098 9 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -8JU S2 FE2 SINGLE NONE 1 -8JU S2 FE3 SINGLE NONE 2 -8JU S2 FE1 SINGLE NONE 3 -8JU FE2 S3 SINGLE NONE 4 -8JU FE2 O SINGLE NONE 5 -8JU FE3 S3 SINGLE NONE 6 -8JU FE3 S4 SINGLE NONE 7 -8JU FE1 S4 SINGLE NONE 8 -8JU FE1 S1 SINGLE NONE 9 -8JU S1 FE4 SINGLE NONE 10 -8JU FE4 O SINGLE NONE 11 - -_pdbe_chem_comp_substructure.comp_id 8JU -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]S[Fe]2S[Fe]3S[Fe]1[S]23' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.O.4S -_pdbe_chem_comp_substructure.substructure_inchikeys RAQKYMZLKKCSFU-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -8JU S2 S1 1 -8JU FE2 S1 1 -8JU FE3 S1 1 -8JU S3 S1 1 -8JU FE1 S1 1 -8JU S4 S1 1 -8JU S1 S1 1 -8JU FE4 S1 1 -8JU O S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id 8JU -_pdbe_chem_comp_rdkit_properties.exactmw 367.623 -_pdbe_chem_comp_rdkit_properties.amw 367.647 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 80.347 -_pdbe_chem_comp_rdkit_properties.tpsa 9.230 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.514 -_pdbe_chem_comp_rdkit_properties.CrippenMR 31.449 -_pdbe_chem_comp_rdkit_properties.chi0v 11.138 -_pdbe_chem_comp_rdkit_properties.chi1v 17.258 -_pdbe_chem_comp_rdkit_properties.chi2v 68 -_pdbe_chem_comp_rdkit_properties.chi3v 68 -_pdbe_chem_comp_rdkit_properties.chi4v 101.794 -_pdbe_chem_comp_rdkit_properties.chi0n 3.455 -_pdbe_chem_comp_rdkit_properties.chi1n 1.588 -_pdbe_chem_comp_rdkit_properties.chi2n 0.542 -_pdbe_chem_comp_rdkit_properties.chi3n 0.542 -_pdbe_chem_comp_rdkit_properties.chi4n 0.300 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.438 -_pdbe_chem_comp_rdkit_properties.kappa1 7.806 -_pdbe_chem_comp_rdkit_properties.kappa2 2.983 -_pdbe_chem_comp_rdkit_properties.kappa3 1.176 -_pdbe_chem_comp_rdkit_properties.Phi 2.588 - -_pdbe_chem_comp_external_mappings.comp_id 8JU -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id 8JU +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8JU S2 FE2 SING 2.33 0.06 2.33 0.06 +8JU S2 FE3 SING 2.28 0.04 2.28 0.04 +8JU S2 FE1 SING 2.28 0.04 2.28 0.04 +8JU FE2 S3 SING 2.33 0.06 2.33 0.06 +8JU FE2 O SING 1.9 0.1 1.9 0.1 +8JU FE3 S3 SING 2.27 0.04 2.27 0.04 +8JU FE3 S4 SING 2.28 0.04 2.28 0.04 +8JU FE1 S4 SING 2.28 0.04 2.28 0.04 +8JU FE1 S1 SING 2.27 0.04 2.27 0.04 +8JU S1 FE4 SING 2.33 0.06 2.33 0.06 +8JU FE4 O SING 1.9 0.1 1.9 0.1 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -8JU S2 -1.117 -0.003 1.452 ETKDGv3 1 -8JU FE2 0.010 -1.245 -0.752 ETKDGv3 2 -8JU FE3 -2.177 0.196 -0.166 ETKDGv3 3 -8JU S3 -1.084 -1.942 0.348 ETKDGv3 4 -8JU FE1 0.044 1.826 -0.344 ETKDGv3 5 -8JU S4 -1.098 0.788 -1.340 ETKDGv3 6 -8JU S1 1.022 1.429 1.043 ETKDGv3 7 -8JU FE4 2.660 0.021 -0.521 ETKDGv3 8 -8JU O 1.739 -1.068 0.280 ETKDGv3 9 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8JU acedrg 302 'dictionary generator' +8JU 'acedrg_database' 12 'data source' +8JU rdkit 2019.09.1 'Chemoinformatics tool' +8JU servalcat 0.4.92 'optimization tool' +8JU metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -250,20 +68,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8JU S4 FE1 S2 109.495 7.609 -8JU S4 FE1 S1 109.495 7.609 8JU S2 FE1 S1 109.495 7.609 -8JU S3 FE2 S2 109.471 5.0 -8JU S3 FE2 O 109.471 5.0 +8JU S2 FE1 S4 109.495 7.609 +8JU S1 FE1 S4 109.495 7.609 8JU S2 FE2 O 109.471 5.0 +8JU S2 FE2 S3 109.471 5.0 +8JU O FE2 S3 109.471 5.0 8JU S2 FE3 S3 109.495 7.609 8JU S2 FE3 S4 109.495 7.609 8JU S3 FE3 S4 109.495 7.609 8JU O FE4 S1 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8JU servalcat 0.4.62 'optimization tool' diff --git a/8/8M0.cif b/8/8M0.cif index 02e4943627..0d1e59bfae 100644 --- a/8/8M0.cif +++ b/8/8M0.cif @@ -7,507 +7,119 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8M0 8M0 8m0 NON-POLYMER 1 1 '.' +8M0 8M0 "bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI)" NON-POLYMER 28 0 . data_comp_8M0 -_chem_comp.id 8M0 -_chem_comp.name "bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI)" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo8 O28" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "Octamolybdate [Mo(VI)8O28]8-" -_chem_comp.pdbx_formal_charge -8 -_chem_comp.pdbx_initial_date 2012-06-28 -_chem_comp.pdbx_modified_date 2020-06-17 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 1215.503 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 8M0 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 4F6T -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -8M0 O1 O1 O O 0 1 N N N N N N 48.772 25.440 26.890 O1 8M0 1 -8M0 MO1 MO1 MO MO 0 0 N N N N N N 49.079 25.505 25.057 MO1 8M0 2 -8M0 O2 O2 O O -1 1 N N N N N N 48.683 27.229 24.582 O2 8M0 3 -8M0 MO2 MO2 MO MO 0 0 N N N N N N 47.042 24.400 22.703 MO2 8M0 4 -8M0 O3 O3 O O 0 1 N N N N N N 51.007 25.565 24.907 O3 8M0 5 -8M0 MO3 MO3 MO MO 0 0 N N N N N N 51.868 23.868 25.582 MO3 8M0 6 -8M0 O4 O4 O O 0 1 N N N N N N 49.931 23.368 24.998 O4 8M0 7 -8M0 MO4 MO4 MO MO 0 0 N N N N N N 49.958 22.598 23.277 MO4 8M0 8 -8M0 O5 O5 O O 0 1 N N N N N N 49.232 24.814 23.091 O5 8M0 9 -8M0 MO5 MO5 MO MO 0 0 N N N N N N 47.736 23.810 18.817 MO5 8M0 10 -8M0 O6 O6 O O -1 1 N N N N N N 46.379 25.974 22.415 O6 8M0 11 -8M0 MO6 MO6 MO MO 0 0 N N N N N N 52.641 23.540 21.705 MO6 8M0 12 -8M0 O7 O7 O O 0 1 N N N N N N 48.067 22.513 23.005 O7 8M0 13 -8M0 MO7 MO7 MO MO 0 0 N N N N N N 50.688 22.460 19.268 MO7 8M0 14 -8M0 O8 O8 O O 0 1 N N N N N N 45.653 23.367 22.541 O8 8M0 15 -8M0 MO8 MO8 MO MO 0 0 N N N N N N 49.740 25.235 21.109 MO8 8M0 16 -8M0 O9 O9 O O 0 1 N N N N N N 53.533 24.776 25.415 O9 8M0 17 -8M0 O10 O10 O O 0 1 N N N N N N 51.756 24.273 27.401 O10 8M0 18 -8M0 O11 O11 O O 0 1 N N N N N N 50.483 22.972 21.358 O11 8M0 19 -8M0 O12 O12 O O -1 1 N N N N N N 50.621 20.930 23.548 O12 8M0 20 -8M0 O13 O13 O O 0 1 N N N N N N 46.137 23.079 19.007 O13 8M0 21 -8M0 O14 O14 O O 0 1 N N N N N N 48.724 22.297 19.450 O14 8M0 22 -8M0 O15 O15 O O -1 1 N N N N N N 47.242 25.709 18.841 O15 8M0 23 -8M0 O16 O16 O O 0 1 N N N N N N 49.780 24.459 19.357 O16 8M0 24 -8M0 O17 O17 O O 0 1 N N N N N N 52.421 23.350 19.724 O17 8M0 25 -8M0 O18 O18 O O 0 1 N N N N N N 54.096 24.580 21.918 O18 8M0 26 -8M0 O19 O19 O O -1 1 N N N N N N 53.256 21.800 21.939 O19 8M0 27 -8M0 O20 O20 O O 0 1 N N N N N N 51.575 25.467 21.510 O20 8M0 28 -8M0 O21 O21 O O -1 1 N N N N N N 50.934 20.800 19.908 O21 8M0 29 -8M0 O22 O22 O O -1 1 N N N N N N 49.051 26.818 20.800 O22 8M0 30 -8M0 O23 O23 O O 0 1 N N N N N N 51.037 22.567 17.427 O23 8M0 31 -8M0 O24 O24 O O 0 1 N N N N N N 47.422 24.604 24.595 O24 8M0 32 -8M0 O25 O25 O O 0 1 N N N N N N 48.006 23.991 20.969 O25 8M0 33 -8M0 O26 O26 O O 0 1 N N N N N N 51.716 23.883 23.429 O26 8M0 34 -8M0 O27 O27 O O -1 1 N N N N N N 52.495 22.237 25.822 O27 8M0 35 -8M0 O28 O28 O O 0 1 N N N N N N 48.095 23.848 17.041 O28 8M0 36 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8M0 O1 O O -2.00 49.037 25.649 26.854 +8M0 MO1 MO MO 0.00 49.120 25.354 24.908 +8M0 O2 O O -2.00 48.652 27.236 24.562 +8M0 MO2 MO MO 0.00 47.222 24.375 22.665 +8M0 O3 O O -2.00 51.075 25.578 24.825 +8M0 MO3 MO MO 0.00 51.809 23.867 25.470 +8M0 O4 O O -2.00 49.932 23.559 24.957 +8M0 MO4 MO MO 0.00 49.975 22.815 23.134 +8M0 O5 O O -2.00 49.133 24.596 23.090 +8M0 MO5 MO MO 0.00 47.835 23.881 18.926 +8M0 O6 O O -2.00 46.267 26.017 22.141 +8M0 MO6 MO MO 0.00 52.469 23.561 21.705 +8M0 O7 O O -2.00 48.045 22.591 22.810 +8M0 MO7 MO MO 0.00 50.649 22.596 19.436 +8M0 O8 O O -2.00 45.611 23.326 22.233 +8M0 MO8 MO MO 0.00 49.724 25.003 21.255 +8M0 O9 O O -2.00 53.542 24.792 25.326 +8M0 O10 O O -2.00 51.866 24.262 27.399 +8M0 O11 O O -2.00 50.571 23.225 21.301 +8M0 O12 O O -2.00 50.559 20.953 23.404 +8M0 O13 O O -2.00 46.106 22.991 19.240 +8M0 O14 O O -2.00 48.716 22.246 19.582 +8M0 O15 O O -2.00 47.157 25.724 18.771 +8M0 O16 O O -2.00 49.695 24.319 19.408 +8M0 O17 O O -2.00 52.432 23.376 19.744 +8M0 O18 O O -2.00 54.111 24.600 22.032 +8M0 O19 O O -2.00 53.282 21.792 22.010 +8M0 O20 O O -2.00 51.619 25.337 21.676 +8M0 O21 O O -2.00 51.158 20.771 19.977 +8M0 O22 O O -2.00 49.080 26.826 20.876 +8M0 O23 O O -2.00 50.528 22.356 17.484 +8M0 O24 O O -2.00 47.367 24.500 24.625 +8M0 O25 O O -2.00 48.004 24.121 20.874 +8M0 O26 O O -2.00 51.692 23.704 23.510 +8M0 O27 O O -2.00 52.599 22.203 26.166 +8M0 O28 O O -2.00 47.898 24.654 17.116 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -8M0 MO1 O1 DOUB N N 1 1.7 0.02 1.7 0.02 -8M0 O2 MO1 SING N N 2 1.7 0.02 1.7 0.02 -8M0 MO2 O7 SING N N 3 1.7 0.02 1.7 0.02 -8M0 MO2 O24 SING N N 4 1.7 0.02 1.7 0.02 -8M0 O3 MO1 SING N N 5 1.7 0.02 1.7 0.02 -8M0 O3 MO3 SING N N 6 1.7 0.02 1.7 0.02 -8M0 MO3 O27 SING N N 7 1.7 0.02 1.7 0.02 -8M0 MO3 O10 DOUB N N 8 1.7 0.02 1.7 0.02 -8M0 O4 MO3 SING N N 9 1.7 0.02 1.7 0.02 -8M0 MO4 O4 SING N N 10 1.7 0.02 1.7 0.02 -8M0 MO4 O12 SING N N 11 1.7 0.02 1.7 0.02 -8M0 O5 MO1 SING N N 12 1.7 0.02 1.7 0.02 -8M0 MO5 O15 SING N N 13 1.7 0.02 1.7 0.02 -8M0 MO5 O13 DOUB N N 14 1.7 0.02 1.7 0.02 -8M0 MO5 O14 SING N N 15 1.7 0.02 1.7 0.02 -8M0 O6 MO2 SING N N 16 1.7 0.02 1.7 0.02 -8M0 MO6 O18 DOUB N N 17 1.7 0.02 1.7 0.02 -8M0 MO6 O19 SING N N 18 1.7 0.02 1.7 0.02 -8M0 MO6 O26 SING N N 19 1.7 0.02 1.7 0.02 -8M0 O7 MO4 SING N N 20 1.7 0.02 1.7 0.02 -8M0 MO7 O16 SING N N 21 1.7 0.02 1.7 0.02 -8M0 MO7 O14 SING N N 22 1.7 0.02 1.7 0.02 -8M0 MO7 O17 SING N N 23 1.7 0.02 1.7 0.02 -8M0 MO7 O21 SING N N 24 1.7 0.02 1.7 0.02 -8M0 MO7 O11 SING N N 25 1.7 0.02 1.7 0.02 -8M0 O8 MO2 DOUB N N 26 1.7 0.02 1.7 0.02 -8M0 MO8 O5 SING N N 27 1.7 0.02 1.7 0.02 -8M0 MO8 O20 SING N N 28 1.7 0.02 1.7 0.02 -8M0 O9 MO3 DOUB N N 29 1.7 0.02 1.7 0.02 -8M0 O11 MO4 SING N N 30 1.7 0.02 1.7 0.02 -8M0 O16 MO8 SING N N 31 1.7 0.02 1.7 0.02 -8M0 O17 MO6 SING N N 32 1.7 0.02 1.7 0.02 -8M0 O20 MO6 SING N N 33 1.7 0.02 1.7 0.02 -8M0 O22 MO8 SING N N 34 1.7 0.02 1.7 0.02 -8M0 O23 MO7 DOUB N N 35 1.7 0.02 1.7 0.02 -8M0 O24 MO1 SING N N 36 1.7 0.02 1.7 0.02 -8M0 O25 MO2 SING N N 37 1.7 0.02 1.7 0.02 -8M0 O25 MO8 SING N N 38 1.7 0.02 1.7 0.02 -8M0 O26 MO3 SING N N 39 1.7 0.02 1.7 0.02 -8M0 O28 MO5 DOUB N N 40 1.7 0.02 1.7 0.02 -8M0 MO5 O25 SING N N 41 1.7 0.02 1.7 0.02 -8M0 MO4 O26 SING N N 42 1.7 0.02 1.7 0.02 -8M0 MO1 O4 SING N N 43 1.7 0.02 1.7 0.02 -8M0 MO8 O11 SING N N 44 1.7 0.02 1.7 0.02 -8M0 MO6 O11 SING N N 45 1.7 0.02 1.7 0.02 -8M0 O5 MO2 SING N N 46 1.7 0.02 1.7 0.02 -8M0 O5 MO4 SING N N 47 1.7 0.02 1.7 0.02 -8M0 MO5 O16 SING N N 48 1.7 0.02 1.7 0.02 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -8M0 InChI InChI 1.03 InChI=1S/8Mo.28O/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;8*-1 -8M0 InChIKey InChI 1.03 GSOSAILZTJNYOK-UHFFFAOYSA-N -8M0 SMILES_CANONICAL CACTVS 3.385 "[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358" -8M0 SMILES CACTVS 3.385 "[O-][Mo]|123(=O)O[Mo]|45([O-])(=O)O[Mo]678([O-])O|1[Mo]([O-])(=O)(=O)(O2)|O6[Mo]9%10([O-])(=O)O[Mo]%11%12([O-])(O|4[Mo]|%13([O-])(=O)(=O)O[Mo]([O-])(=O)(O%11|%13)(O9)[O]7%10%12)[O]358" -8M0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O-][Mo]12(=O)(=O)O[Mo]34(=O)([O@@]1[Mo]567([O@]2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)([O@@]2[Mo]11(O36[Mo](=O)([O@]51)(O4)(O7)[O-])(O9)[O-])[O-])[O-])[O-])[O-])[O-]" -8M0 SMILES "OpenEye OEToolkits" 1.7.6 "[O-][Mo]12(=O)(=O)O[Mo]34(=O)(O1[Mo]567(O2[Mo]89(=O)(O51[Mo]2(=O)(O8)(O[Mo]5(=O)(=O)(O2[Mo]11(O36[Mo](=O)(O51)(O4)(O7)[O-])(O9)[O-])[O-])[O-])[O-])[O-])[O-]" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -8M0 'Create component' 2012-06-28 RCSB -8M0 'Other modification' 2014-03-27 RCSB -8M0 'Modify synonyms' 2020-06-05 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id 8M0 -_pdbx_chem_comp_synonyms.name "Octamolybdate [Mo(VI)8O28]8-" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id 8M0 -_pdbe_chem_comp_synonyms.name 'Octamolybdate [Mo(VI)8O28]8-' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -8M0 O1 O 6.138 2.261 1 -8M0 MO1 Mo 5.510 1.770 2 -8M0 O2 O 5.353 3.262 3 -8M0 MO2 Mo 4.255 -0.402 4 -8M0 O3 O 6.958 2.158 5 -8M0 MO3 Mo 6.570 3.607 6 -8M0 O4 O 4.473 0.513 7 -8M0 MO4 Mo 4.473 -1.055 8 -8M0 O5 O 6.764 1.046 9 -8M0 MO5 Mo 1.551 -0.843 10 -8M0 O6 O 5.509 0.322 11 -8M0 MO6 Mo 2.063 3.043 12 -8M0 O7 O 3.000 -1.127 13 -8M0 MO7 Mo -0.286 0.217 14 -8M0 O8 O 5.509 -1.126 15 -8M0 MO8 Mo 6.764 -0.402 16 -8M0 O9 O 8.019 3.219 17 -8M0 O10 O 7.631 4.668 18 -8M0 O11 O 5.831 -1.770 19 -8M0 O12 O 4.338 -4.160 20 -8M0 O13 O 0.109 -0.430 21 -8M0 O14 O 0.102 -1.232 22 -8M0 O15 O 2.301 0.456 23 -8M0 O16 O 1.163 0.606 24 -8M0 O17 O 0.569 2.905 25 -8M0 O18 O -2.750 -0.726 26 -8M0 O19 O -1.706 7.856 27 -8M0 O20 O 3.362 2.293 28 -8M0 O21 O -0.674 1.666 29 -8M0 O22 O 2.091 -3.650 30 -8M0 O23 O -1.735 -0.171 31 -8M0 O24 O 4.255 1.046 32 -8M0 O25 O 5.510 -0.857 33 -8M0 O26 O 3.253 3.956 34 -8M0 O27 O 6.182 5.056 35 -8M0 O28 O 0.824 0.469 36 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -8M0 MO1 O1 SINGLE NONE 1 -8M0 O2 MO1 SINGLE NONE 2 -8M0 MO2 O7 SINGLE NONE 3 -8M0 MO2 O24 SINGLE NONE 4 -8M0 O3 MO1 SINGLE NONE 5 -8M0 O3 MO3 SINGLE NONE 6 -8M0 MO3 O27 SINGLE NONE 7 -8M0 MO3 O10 SINGLE NONE 8 -8M0 O4 MO3 SINGLE NONE 9 -8M0 MO4 O4 SINGLE NONE 10 -8M0 MO4 O12 SINGLE NONE 11 -8M0 O5 MO1 SINGLE BEGINWEDGE 12 -8M0 MO5 O15 SINGLE NONE 13 -8M0 MO5 O13 SINGLE NONE 14 -8M0 MO5 O14 SINGLE NONE 15 -8M0 O6 MO2 SINGLE NONE 16 -8M0 MO6 O18 SINGLE NONE 17 -8M0 MO6 O19 SINGLE NONE 18 -8M0 MO6 O26 SINGLE NONE 19 -8M0 O7 MO4 SINGLE NONE 20 -8M0 MO7 O16 SINGLE NONE 21 -8M0 MO7 O14 SINGLE NONE 22 -8M0 MO7 O17 SINGLE NONE 23 -8M0 MO7 O21 SINGLE NONE 24 -8M0 O11 MO7 SINGLE BEGINWEDGE 25 -8M0 O8 MO2 SINGLE NONE 26 -8M0 MO8 O5 SINGLE NONE 27 -8M0 MO8 O20 SINGLE NONE 28 -8M0 O9 MO3 SINGLE NONE 29 -8M0 O11 MO4 SINGLE NONE 30 -8M0 O16 MO8 SINGLE NONE 31 -8M0 O17 MO6 SINGLE NONE 32 -8M0 O20 MO6 SINGLE NONE 33 -8M0 O22 MO8 SINGLE NONE 34 -8M0 O23 MO7 SINGLE NONE 35 -8M0 O24 MO1 SINGLE NONE 36 -8M0 O25 MO2 SINGLE NONE 37 -8M0 O25 MO8 SINGLE NONE 38 -8M0 O26 MO3 SINGLE NONE 39 -8M0 O28 MO5 SINGLE NONE 40 -8M0 MO5 O25 SINGLE NONE 41 -8M0 MO4 O26 SINGLE NONE 42 -8M0 MO1 O4 SINGLE NONE 43 -8M0 MO8 O11 SINGLE NONE 44 -8M0 MO6 O11 SINGLE NONE 45 -8M0 O5 MO2 SINGLE NONE 46 -8M0 O5 MO4 SINGLE NONE 47 -8M0 MO5 O16 SINGLE NONE 48 - -_pdbe_chem_comp_substructure.comp_id 8M0 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'O1[Mo-4]2[O+6]3[Mo-3]14O[Mo-3]15O[Mo-6]367[O+6]2[Mo-3]23O[Mo-3]89O[Mo-4]%10[O+6]8[Mo-6](O2)([O+6]%101)([O@+4]936)[O@+4]457' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/8Mo.12O/q2*-6;2*-4;4*-3;;;;;;;2*+4;4*+6' -_pdbe_chem_comp_substructure.substructure_inchikeys FBBLCNVLZXCBOC-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -8M0 MO1 S1 1 -8M0 MO2 S1 1 -8M0 O3 S1 1 -8M0 MO3 S1 1 -8M0 O4 S1 1 -8M0 MO4 S1 1 -8M0 O5 S1 1 -8M0 MO5 S1 1 -8M0 MO6 S1 1 -8M0 O7 S1 1 -8M0 MO7 S1 1 -8M0 MO8 S1 1 -8M0 O11 S1 1 -8M0 O14 S1 1 -8M0 O16 S1 1 -8M0 O17 S1 1 -8M0 O20 S1 1 -8M0 O24 S1 1 -8M0 O25 S1 1 -8M0 O26 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id 8M0 -_pdbe_chem_comp_rdkit_properties.exactmw 1231.105 -_pdbe_chem_comp_rdkit_properties.amw 1215.492 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 28 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 14 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 36 -_pdbe_chem_comp_rdkit_properties.NumAtoms 36 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 36 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 13 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 13 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 13 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 13 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 13 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 13 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 6 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 193.726 -_pdbe_chem_comp_rdkit_properties.tpsa 409.860 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -11.303 -_pdbe_chem_comp_rdkit_properties.CrippenMR 18.512 -_pdbe_chem_comp_rdkit_properties.chi0v 30.753 -_pdbe_chem_comp_rdkit_properties.chi1v 47.329 -_pdbe_chem_comp_rdkit_properties.chi2v 291.667 -_pdbe_chem_comp_rdkit_properties.chi3v 291.667 -_pdbe_chem_comp_rdkit_properties.chi4v 656.918 -_pdbe_chem_comp_rdkit_properties.chi0n 14.697 -_pdbe_chem_comp_rdkit_properties.chi1n 8.000 -_pdbe_chem_comp_rdkit_properties.chi2n 8.333 -_pdbe_chem_comp_rdkit_properties.chi3n 8.333 -_pdbe_chem_comp_rdkit_properties.chi4n 10.295 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.386 -_pdbe_chem_comp_rdkit_properties.kappa1 22.829 -_pdbe_chem_comp_rdkit_properties.kappa2 2.435 -_pdbe_chem_comp_rdkit_properties.kappa3 0.579 -_pdbe_chem_comp_rdkit_properties.Phi 1.544 - -_pdbe_chem_comp_external_mappings.comp_id 8M0 -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id 8M0 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -8M0 O2 MO1 O24 89.158 10.982 -8M0 O2 MO1 O4 159.844 8.647 -8M0 O2 MO1 O5 89.158 10.982 -8M0 O2 MO1 O1 89.158 10.982 -8M0 O2 MO1 O3 89.158 10.982 -8M0 O24 MO1 O4 89.158 10.982 -8M0 O24 MO1 O5 89.158 10.982 -8M0 O24 MO1 O1 89.158 10.982 -8M0 O24 MO1 O3 159.844 8.647 -8M0 O4 MO1 O5 89.158 10.982 -8M0 O4 MO1 O1 89.158 10.982 -8M0 O4 MO1 O3 89.158 10.982 -8M0 O5 MO1 O1 159.844 8.647 -8M0 O5 MO1 O3 89.158 10.982 -8M0 O1 MO1 O3 89.158 10.982 -8M0 O6 MO2 O25 89.15 11.013 -8M0 O6 MO2 O7 159.744 8.558 -8M0 O6 MO2 O8 89.15 11.013 -8M0 O6 MO2 O24 89.15 11.013 -8M0 O6 MO2 O5 89.15 11.013 -8M0 O25 MO2 O7 89.15 11.013 -8M0 O25 MO2 O8 89.15 11.013 -8M0 O25 MO2 O24 159.744 8.558 -8M0 O25 MO2 O5 89.15 11.013 -8M0 O7 MO2 O8 89.15 11.013 -8M0 O7 MO2 O24 89.15 11.013 -8M0 O7 MO2 O5 89.15 11.013 -8M0 O8 MO2 O24 89.15 11.013 -8M0 O8 MO2 O5 159.744 8.558 -8M0 O24 MO2 O5 89.15 11.013 -8M0 O4 MO3 O9 159.787 8.584 -8M0 O4 MO3 O26 89.159 10.997 -8M0 O4 MO3 O3 89.159 10.997 -8M0 O4 MO3 O10 89.159 10.997 -8M0 O4 MO3 O27 89.159 10.997 -8M0 O9 MO3 O26 89.159 10.997 -8M0 O9 MO3 O3 89.159 10.997 -8M0 O9 MO3 O10 89.159 10.997 -8M0 O9 MO3 O27 89.159 10.997 -8M0 O26 MO3 O3 89.159 10.997 -8M0 O26 MO3 O10 159.729 8.443 -8M0 O26 MO3 O27 89.159 10.997 -8M0 O3 MO3 O10 89.159 10.997 -8M0 O3 MO3 O27 159.729 8.443 -8M0 O10 MO3 O27 89.159 10.997 -8M0 O4 MO4 O5 89.149 11.036 -8M0 O4 MO4 O7 89.149 11.036 -8M0 O4 MO4 O12 89.149 11.036 -8M0 O4 MO4 O11 159.687 8.549 -8M0 O4 MO4 O26 89.149 11.036 -8M0 O5 MO4 O7 89.149 11.036 -8M0 O5 MO4 O12 159.632 8.412 -8M0 O5 MO4 O11 89.149 11.036 -8M0 O5 MO4 O26 89.149 11.036 -8M0 O7 MO4 O12 89.149 11.036 -8M0 O7 MO4 O11 89.149 11.036 -8M0 O7 MO4 O26 159.632 8.412 -8M0 O12 MO4 O11 89.149 11.036 -8M0 O12 MO4 O26 89.149 11.036 -8M0 O11 MO4 O26 89.149 11.036 -8M0 O13 MO5 O14 89.162 11.006 -8M0 O13 MO5 O28 89.162 11.006 -8M0 O13 MO5 O16 159.838 8.753 -8M0 O13 MO5 O15 89.162 11.006 -8M0 O13 MO5 O25 89.162 11.006 -8M0 O14 MO5 O28 89.162 11.006 -8M0 O14 MO5 O16 89.162 11.006 -8M0 O14 MO5 O15 159.838 8.753 -8M0 O14 MO5 O25 89.162 11.006 -8M0 O28 MO5 O16 89.162 11.006 -8M0 O28 MO5 O15 89.162 11.006 -8M0 O28 MO5 O25 159.838 8.753 -8M0 O16 MO5 O15 89.162 11.006 -8M0 O16 MO5 O25 89.162 11.006 -8M0 O15 MO5 O25 89.162 11.006 -8M0 O17 MO6 O18 89.161 10.975 -8M0 O17 MO6 O20 89.161 10.975 -8M0 O17 MO6 O11 89.161 10.975 -8M0 O17 MO6 O19 89.161 10.975 -8M0 O17 MO6 O26 159.795 8.488 -8M0 O18 MO6 O20 89.161 10.975 -8M0 O18 MO6 O11 159.795 8.488 -8M0 O18 MO6 O19 89.161 10.975 -8M0 O18 MO6 O26 89.161 10.975 -8M0 O20 MO6 O11 89.161 10.975 -8M0 O20 MO6 O19 159.795 8.488 -8M0 O20 MO6 O26 89.161 10.975 -8M0 O11 MO6 O19 89.161 10.975 -8M0 O11 MO6 O26 89.161 10.975 -8M0 O19 MO6 O26 89.161 10.975 -8M0 O14 MO7 O21 89.157 10.997 -8M0 O14 MO7 O16 89.157 10.997 -8M0 O14 MO7 O17 159.815 8.649 -8M0 O14 MO7 O23 89.157 10.997 -8M0 O14 MO7 O11 89.157 10.997 -8M0 O21 MO7 O16 159.752 8.497 -8M0 O21 MO7 O17 89.157 10.997 -8M0 O21 MO7 O23 89.157 10.997 -8M0 O21 MO7 O11 89.157 10.997 -8M0 O16 MO7 O17 89.157 10.997 -8M0 O16 MO7 O23 89.157 10.997 -8M0 O16 MO7 O11 89.157 10.997 -8M0 O17 MO7 O23 89.157 10.997 -8M0 O17 MO7 O11 89.157 10.997 -8M0 O23 MO7 O11 159.752 8.497 -8M0 O16 MO8 O5 159.831 8.588 -8M0 O16 MO8 O25 89.156 10.979 -8M0 O16 MO8 O11 89.156 10.979 -8M0 O16 MO8 O20 89.156 10.979 -8M0 O16 MO8 O22 89.156 10.979 -8M0 O5 MO8 O25 89.156 10.979 -8M0 O5 MO8 O11 89.156 10.979 -8M0 O5 MO8 O20 89.156 10.979 -8M0 O5 MO8 O22 89.156 10.979 -8M0 O25 MO8 O11 89.156 10.979 -8M0 O25 MO8 O20 159.771 8.444 -8M0 O25 MO8 O22 89.156 10.979 -8M0 O11 MO8 O20 89.156 10.979 -8M0 O11 MO8 O22 159.771 8.444 -8M0 O20 MO8 O22 89.156 10.979 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8M0 MO1 O1 DOUB 1.970 0.04 1.970 0.04 +8M0 O2 MO1 SING 1.970 0.04 1.970 0.04 +8M0 MO2 O7 SING 1.970 0.04 1.970 0.04 +8M0 MO2 O24 SING 1.970 0.04 1.970 0.04 +8M0 O3 MO1 SING 1.970 0.04 1.970 0.04 +8M0 O3 MO3 SING 1.970 0.04 1.970 0.04 +8M0 MO3 O27 SING 1.970 0.04 1.970 0.04 +8M0 MO3 O10 DOUB 1.970 0.04 1.970 0.04 +8M0 O4 MO3 SING 1.970 0.04 1.970 0.04 +8M0 MO4 O4 SING 1.970 0.04 1.970 0.04 +8M0 MO4 O12 SING 1.970 0.04 1.970 0.04 +8M0 O5 MO1 SING 1.970 0.04 1.970 0.04 +8M0 MO5 O15 SING 1.970 0.04 1.970 0.04 +8M0 MO5 O13 DOUB 1.970 0.04 1.970 0.04 +8M0 MO5 O14 SING 1.970 0.04 1.970 0.04 +8M0 O6 MO2 SING 1.970 0.04 1.970 0.04 +8M0 MO6 O18 DOUB 1.970 0.04 1.970 0.04 +8M0 MO6 O19 SING 1.970 0.04 1.970 0.04 +8M0 MO6 O26 SING 1.970 0.04 1.970 0.04 +8M0 O7 MO4 SING 1.970 0.04 1.970 0.04 +8M0 MO7 O16 SING 1.970 0.04 1.970 0.04 +8M0 MO7 O14 SING 1.970 0.04 1.970 0.04 +8M0 MO7 O17 SING 1.970 0.04 1.970 0.04 +8M0 MO7 O21 SING 1.970 0.04 1.970 0.04 +8M0 MO7 O11 SING 1.970 0.04 1.970 0.04 +8M0 O8 MO2 DOUB 1.970 0.04 1.970 0.04 +8M0 MO8 O5 SING 1.970 0.04 1.970 0.04 +8M0 MO8 O20 SING 1.970 0.04 1.970 0.04 +8M0 O9 MO3 DOUB 1.970 0.04 1.970 0.04 +8M0 O11 MO4 SING 1.970 0.04 1.970 0.04 +8M0 O16 MO8 SING 1.970 0.04 1.970 0.04 +8M0 O17 MO6 SING 1.970 0.04 1.970 0.04 +8M0 O20 MO6 SING 1.970 0.04 1.970 0.04 +8M0 O22 MO8 SING 1.970 0.04 1.970 0.04 +8M0 O23 MO7 DOUB 1.970 0.04 1.970 0.04 +8M0 O24 MO1 SING 1.970 0.04 1.970 0.04 +8M0 O25 MO2 SING 1.970 0.04 1.970 0.04 +8M0 O25 MO8 SING 1.970 0.04 1.970 0.04 +8M0 O26 MO3 SING 1.970 0.04 1.970 0.04 +8M0 O28 MO5 DOUB 1.970 0.04 1.970 0.04 +8M0 MO5 O25 SING 1.970 0.04 1.970 0.04 +8M0 MO4 O26 SING 1.970 0.04 1.970 0.04 +8M0 MO1 O4 SING 1.970 0.04 1.970 0.04 +8M0 MO8 O11 SING 1.970 0.04 1.970 0.04 +8M0 MO6 O11 SING 1.970 0.04 1.970 0.04 +8M0 O5 MO2 SING 1.970 0.04 1.970 0.04 +8M0 O5 MO4 SING 1.970 0.04 1.970 0.04 +8M0 MO5 O16 SING 1.970 0.04 1.970 0.04 loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8M0 servalcat 0.4.62 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8M0 acedrg 302 "dictionary generator" +8M0 acedrg_database 12 "data source" +8M0 rdkit 2019.09.1 "Chemoinformatics tool" +8M0 servalcat 0.4.92 'optimization tool' diff --git a/8/8P8.cif b/8/8P8.cif index a048fc62c8..6998ce8f0c 100644 --- a/8/8P8.cif +++ b/8/8P8.cif @@ -7,308 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -8P8 8P8 8p8 NON-POLYMER 1 1 '.' +8P8 8P8 "C Fe7 S8 V" NON-POLYMER 9 0 . data_comp_8P8 -_chem_comp.id 8P8 -_chem_comp.name "C Fe7 S8 V" -_chem_comp.type NON-POLYMER -_chem_comp.formula "C Fe7 S8 V" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -4 -_chem_comp.pdbx_initial_date 2017-02-17 -_chem_comp.pdbx_modified_date 2017-07-21 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 710.387 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 8P8 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 5N6Y -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -8P8 S4A S1 S S -1 1 N N N N N N 104.575 58.252 4.559 S4A 8P8 1 -8P8 FE1 FE1 FE FE 0 0 N N N N N N 104.490 59.158 2.421 FE1 8P8 2 -8P8 FE3 FE2 FE FE 0 0 N N N N N N 104.266 60.500 4.710 FE3 8P8 3 -8P8 S5A S2 S S 0 1 N N N N N N 104.841 61.581 6.579 S5A 8P8 4 -8P8 S2A S3 S S -1 1 N N N N N N 104.954 61.339 2.725 S2A 8P8 5 -8P8 FE4 FE3 FE FE 0 0 N N N N N N 102.407 58.825 3.900 FE4 8P8 6 -8P8 C1 C1 C C 2 1 N N N N N N 102.241 60.719 4.568 C1 8P8 7 -8P8 FE5 FE4 FE FE 0 0 N N N N N N 100.632 60.026 5.636 FE5 8P8 8 -8P8 S4B S4 S S -1 1 N N N N N N 101.305 60.520 7.745 S4B 8P8 9 -8P8 S1A S5 S S -1 1 N N N N N N 102.319 59.213 1.646 S1A 8P8 10 -8P8 FE2 FE5 FE FE 0 0 N N N N N N 102.682 61.149 2.713 FE2 8P8 11 -8P8 FE6 FE6 FE FE 0 0 N N N N N N 101.021 62.270 4.379 FE6 8P8 12 -8P8 FE7 FE7 FE FE 0 0 N N N N N N 102.587 61.651 6.320 FE7 8P8 13 -8P8 S2B S6 S S 0 1 N N N N N N 101.417 62.917 2.342 S2B 8P8 14 -8P8 S3B S7 S S -1 1 N N N N N N 101.652 63.659 5.984 S3B 8P8 15 -8P8 S1B S8 S S -1 1 N N N N N N 99.015 61.488 5.002 S1B 8P8 16 -8P8 V1 V1 V V 0 1 N N N N N N 100.018 62.299 6.965 V1 8P8 17 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +8P8 S4A S S -2.00 104.861 58.363 4.271 +8P8 FE1 FE FE 0.00 104.621 59.647 2.400 +8P8 FE3 FE FE 0.00 104.074 60.437 4.649 +8P8 S5A S S -2.00 104.760 61.198 6.652 +8P8 S2A S S -2.00 104.785 61.821 3.023 +8P8 FE4 FE FE 0.00 102.668 58.867 3.659 +8P8 C1 C C -4.00 102.045 60.343 4.655 +8P8 FE5 FE FE 0.00 100.566 60.422 5.839 +8P8 S4B S S -2.00 101.270 61.060 7.955 +8P8 S1A S S -2.00 102.598 59.365 1.383 +8P8 FE2 FE FE 0.00 102.673 61.060 2.861 +8P8 FE6 FE FE 0.00 101.181 62.161 4.420 +8P8 FE7 FE FE 0.00 102.584 61.545 6.195 +8P8 S2B S S -2.00 101.298 62.732 2.247 +8P8 S3B S S -2.00 102.224 63.705 5.681 +8P8 S1B S S -2.00 99.053 62.037 5.140 +8P8 V1 V V 0.00 100.231 63.148 7.049 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -8P8 S4A FE1 SING N N 1 2.28 0.04 2.28 0.04 -8P8 S4A FE3 SING N N 2 2.25 0.01 2.25 0.01 -8P8 S4A FE4 SING N N 3 2.33 0.06 2.33 0.06 -8P8 FE1 S2A SING N N 4 2.27 0.04 2.27 0.04 -8P8 FE1 S1A SING N N 5 2.28 0.04 2.28 0.04 -8P8 FE3 S5A SING N N 6 2.25 0.01 2.25 0.01 -8P8 FE3 S2A SING N N 7 2.25 0.01 2.25 0.01 -8P8 FE3 C1 SING N N 8 2.04 0.06 2.04 0.06 -8P8 S5A FE7 SING N N 9 2.25 0.01 2.25 0.01 -8P8 S2A FE2 SING N N 10 2.25 0.01 2.25 0.01 -8P8 FE4 C1 SING N N 11 1.88 0.08 1.88 0.08 -8P8 FE4 S1A SING N N 12 2.33 0.06 2.33 0.06 -8P8 C1 FE5 SING N N 13 1.88 0.08 1.88 0.08 -8P8 C1 FE2 SING N N 14 2.04 0.06 2.04 0.06 -8P8 C1 FE6 SING N N 15 2.04 0.06 2.04 0.06 -8P8 C1 FE7 SING N N 16 2.04 0.06 2.04 0.06 -8P8 FE5 S4B SING N N 17 2.33 0.06 2.33 0.06 -8P8 FE5 S1B SING N N 18 2.33 0.06 2.33 0.06 -8P8 S4B FE7 SING N N 19 2.25 0.01 2.25 0.01 -8P8 S4B V1 SING N N 20 2.43 0.09 2.43 0.09 -8P8 S1A FE2 SING N N 21 2.25 0.01 2.25 0.01 -8P8 FE2 S2B SING N N 22 2.25 0.01 2.25 0.01 -8P8 FE6 S2B SING N N 23 2.25 0.01 2.25 0.01 -8P8 FE6 S3B SING N N 24 2.25 0.01 2.25 0.01 -8P8 FE6 S1B SING N N 25 2.25 0.01 2.25 0.01 -8P8 FE7 S3B SING N N 26 2.25 0.01 2.25 0.01 -8P8 S3B V1 SING N N 27 2.43 0.09 2.43 0.09 -8P8 S1B V1 SING N N 28 2.43 0.09 2.43 0.09 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -8P8 InChI InChI 1.03 InChI=1S/C.7Fe.8S.V/q+2;;;;;;;;;;6*-1; -8P8 InChIKey InChI 1.03 DYVZWQKCGNUCRR-UHFFFAOYSA-N -8P8 SMILES_CANONICAL CACTVS 3.385 S1[Fe@]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe@]7(S[Fe@@]68[S-]35)[S-]%12[Fe@@]19%11 -8P8 SMILES CACTVS 3.385 S1[Fe]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe]7(S[Fe]68[S-]35)[S-]%12[Fe]19%11 -8P8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[Fe]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7[S-]81" -8P8 SMILES "OpenEye OEToolkits" 2.0.6 "[C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[Fe]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7[S-]81" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -8P8 'Create component' 2017-02-17 RCSB -8P8 'Initial release' 2017-07-26 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -8P8 S4A S 0.000 0.000 1 -8P8 FE1 Fe 1.500 0.000 2 -8P8 FE3 Fe 0.394 0.638 3 -8P8 S5A S -0.000 3.000 4 -8P8 S2A S 1.894 0.638 5 -8P8 FE4 Fe 0.000 1.500 6 -8P8 C1 C 0.394 2.138 7 -8P8 FE5 Fe -3.000 1.500 8 -8P8 S4B S -3.000 3.000 9 -8P8 S1A S 1.500 1.500 10 -8P8 FE2 Fe 1.894 2.138 11 -8P8 FE6 Fe -1.500 3.000 12 -8P8 FE7 Fe -1.500 3.000 13 -8P8 S2B S -0.000 3.000 14 -8P8 S3B S -1.500 4.500 15 -8P8 S1B S -3.000 3.000 16 -8P8 V1 V -3.000 4.500 17 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -8P8 S4A FE1 SINGLE NONE 1 -8P8 S4A FE3 SINGLE NONE 2 -8P8 S4A FE4 SINGLE NONE 3 -8P8 FE1 S2A SINGLE NONE 4 -8P8 FE1 S1A SINGLE NONE 5 -8P8 FE3 S5A SINGLE BEGINWEDGE 6 -8P8 FE3 S2A SINGLE NONE 7 -8P8 FE3 C1 SINGLE NONE 8 -8P8 FE7 S5A SINGLE BEGINWEDGE 9 -8P8 S2A FE2 SINGLE NONE 10 -8P8 FE4 C1 SINGLE NONE 11 -8P8 FE4 S1A SINGLE NONE 12 -8P8 C1 FE5 SINGLE NONE 13 -8P8 C1 FE2 SINGLE NONE 14 -8P8 C1 FE6 SINGLE NONE 15 -8P8 C1 FE7 SINGLE NONE 16 -8P8 FE5 S4B SINGLE NONE 17 -8P8 FE5 S1B SINGLE NONE 18 -8P8 S4B FE7 SINGLE NONE 19 -8P8 S4B V1 SINGLE NONE 20 -8P8 S1A FE2 SINGLE NONE 21 -8P8 FE2 S2B SINGLE BEGINDASH 22 -8P8 FE6 S2B SINGLE BEGINDASH 23 -8P8 FE6 S3B SINGLE NONE 24 -8P8 FE6 S1B SINGLE NONE 25 -8P8 FE7 S3B SINGLE NONE 26 -8P8 S3B V1 SINGLE NONE 27 -8P8 S1B V1 SINGLE NONE 28 - -_pdbe_chem_comp_substructure.comp_id 8P8 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S1[Fe@@]23[S-]4[Fe]5[S-]6[Fe]4[C+2]2478[Fe]2[S-]9[V]%10[S-]2[Fe@@]14[S-]%10[Fe@]97S[Fe@]68[S-]53' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.8S.V/q+2;;;;;;;;;;6*-1;' -_pdbe_chem_comp_substructure.substructure_inchikeys DYVZWQKCGNUCRR-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -8P8 S4A S1 1 -8P8 FE1 S1 1 -8P8 FE3 S1 1 -8P8 S5A S1 1 -8P8 S2A S1 1 -8P8 FE4 S1 1 -8P8 C1 S1 1 -8P8 FE5 S1 1 -8P8 S4B S1 1 -8P8 S1A S1 1 -8P8 FE2 S1 1 -8P8 FE6 S1 1 -8P8 FE7 S1 1 -8P8 S2B S1 1 -8P8 S3B S1 1 -8P8 S1B S1 1 -8P8 V1 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id 8P8 -_pdbe_chem_comp_rdkit_properties.exactmw 709.270 -_pdbe_chem_comp_rdkit_properties.amw 710.404 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 8 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 14 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 14 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 14 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 4 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 129.546 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.343 -_pdbe_chem_comp_rdkit_properties.CrippenMR 62.615 -_pdbe_chem_comp_rdkit_properties.chi0v 22.346 -_pdbe_chem_comp_rdkit_properties.chi1v 45.070 -_pdbe_chem_comp_rdkit_properties.chi2v 390.685 -_pdbe_chem_comp_rdkit_properties.chi3v 390.685 -_pdbe_chem_comp_rdkit_properties.chi4v 1008.981 -_pdbe_chem_comp_rdkit_properties.chi0n 6.688 -_pdbe_chem_comp_rdkit_properties.chi1n 4.351 -_pdbe_chem_comp_rdkit_properties.chi2n 4.418 -_pdbe_chem_comp_rdkit_properties.chi3n 4.418 -_pdbe_chem_comp_rdkit_properties.chi4n 4.026 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.021 -_pdbe_chem_comp_rdkit_properties.kappa1 10.379 -_pdbe_chem_comp_rdkit_properties.kappa2 1.834 -_pdbe_chem_comp_rdkit_properties.kappa3 0.291 -_pdbe_chem_comp_rdkit_properties.Phi 1.120 - -_pdbe_chem_comp_external_mappings.comp_id 8P8 -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id 8P8 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +8P8 S4A FE1 SING 2.28 0.04 2.28 0.04 +8P8 S4A FE3 SING 2.25 0.01 2.25 0.01 +8P8 S4A FE4 SING 2.33 0.06 2.33 0.06 +8P8 FE1 S2A SING 2.27 0.04 2.27 0.04 +8P8 FE1 S1A SING 2.28 0.04 2.28 0.04 +8P8 FE3 S5A SING 2.25 0.01 2.25 0.01 +8P8 FE3 S2A SING 2.25 0.01 2.25 0.01 +8P8 FE3 C1 SING 2.04 0.06 2.04 0.06 +8P8 S5A FE7 SING 2.25 0.01 2.25 0.01 +8P8 S2A FE2 SING 2.25 0.01 2.25 0.01 +8P8 FE4 C1 SING 1.88 0.08 1.88 0.08 +8P8 FE4 S1A SING 2.33 0.06 2.33 0.06 +8P8 C1 FE5 SING 1.88 0.08 1.88 0.08 +8P8 C1 FE2 SING 2.04 0.06 2.04 0.06 +8P8 C1 FE6 SING 2.04 0.06 2.04 0.06 +8P8 C1 FE7 SING 2.04 0.06 2.04 0.06 +8P8 FE5 S4B SING 2.33 0.06 2.33 0.06 +8P8 FE5 S1B SING 2.33 0.06 2.33 0.06 +8P8 S4B FE7 SING 2.25 0.01 2.25 0.01 +8P8 S4B V1 SING 2.43 0.09 2.43 0.09 +8P8 S1A FE2 SING 2.25 0.01 2.25 0.01 +8P8 FE2 S2B SING 2.25 0.01 2.25 0.01 +8P8 FE6 S2B SING 2.25 0.01 2.25 0.01 +8P8 FE6 S3B SING 2.25 0.01 2.25 0.01 +8P8 FE6 S1B SING 2.25 0.01 2.25 0.01 +8P8 FE7 S3B SING 2.25 0.01 2.25 0.01 +8P8 S3B V1 SING 2.43 0.09 2.43 0.09 +8P8 S1B V1 SING 2.43 0.09 2.43 0.09 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -8P8 S4A -1.805 -1.564 -1.145 ETKDGv3 1 -8P8 FE1 -3.456 -0.949 -0.094 ETKDGv3 2 -8P8 FE3 -0.924 0.834 -1.851 ETKDGv3 3 -8P8 S5A 1.041 -0.226 -2.584 ETKDGv3 4 -8P8 S2A -2.418 0.937 -0.414 ETKDGv3 5 -8P8 FE4 -0.964 -1.733 0.491 ETKDGv3 6 -8P8 C1 -0.062 0.668 0.023 ETKDGv3 7 -8P8 FE5 1.409 -1.313 0.726 ETKDGv3 8 -8P8 S4B 2.393 -0.901 -0.722 ETKDGv3 9 -8P8 S1A -2.179 -0.898 1.515 ETKDGv3 10 -8P8 FE2 -1.246 -0.401 1.341 ETKDGv3 11 -8P8 FE6 0.176 2.505 0.945 ETKDGv3 12 -8P8 FE7 1.748 -0.267 -0.343 ETKDGv3 13 -8P8 S2B -1.162 1.562 2.631 ETKDGv3 14 -8P8 S3B 2.096 1.642 0.036 ETKDGv3 15 -8P8 S1B 2.019 -0.241 1.936 ETKDGv3 16 -8P8 V1 3.335 0.347 0.109 ETKDGv3 17 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +8P8 acedrg 302 'dictionary generator' +8P8 'acedrg_database' 12 'data source' +8P8 rdkit 2019.09.1 'Chemoinformatics tool' +8P8 servalcat 0.4.92 'optimization tool' +8P8 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -353,10 +129,3 @@ _chem_comp_angle.value_angle_esd 8P8 S4B V1 S3B 90.0 5.0 8P8 S4B V1 S1B 90.0 5.0 8P8 S3B V1 S1B 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8P8 servalcat 0.4.62 'optimization tool' diff --git a/9/9S8.cif b/9/9S8.cif index 403a8cb414..36249c7bad 100644 --- a/9/9S8.cif +++ b/9/9S8.cif @@ -7,247 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9S8 9S8 9s8 NON-POLYMER 1 1 '.' +9S8 9S8 "Non-cubane [4Fe-4S]-cluster" NON-POLYMER 4 0 . data_comp_9S8 -_chem_comp.id 9S8 -_chem_comp.name "Non-cubane [4Fe-4S]-cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2017-07-06 -_chem_comp.pdbx_modified_date 2017-08-25 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 351.640 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code 9S8 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 5ODC -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -9S8 S1 S1 S S 0 1 N N N N N N 152.511 117.796 0.638 S1 9S8 1 -9S8 FE2 FE1 FE FE 0 0 N N N N N N 150.706 116.644 0.522 FE2 9S8 2 -9S8 S3 S2 S S 0 1 N N N N N N 152.431 115.513 -0.365 S3 9S8 3 -9S8 FE4 FE2 FE FE 0 0 N N N N N N 153.690 117.204 -1.033 FE4 9S8 4 -9S8 S5 S3 S S 0 1 N N N N N N 155.083 117.908 0.583 S5 9S8 5 -9S8 FE6 FE3 FE FE 0 0 N N N N N N 155.999 119.630 -0.488 FE6 9S8 6 -9S8 S7 S4 S S 0 1 N N N N N N 154.267 119.176 -1.631 S7 9S8 7 -9S8 FE9 FE4 FE FE 0 0 N N N N N N 152.613 119.709 -0.349 FE9 9S8 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9S8 S1 S S -2.00 152.472 118.375 0.668 +9S8 FE2 FE FE 0.00 151.043 116.673 -0.035 +9S8 S3 S S -2.00 152.827 115.608 -1.090 +9S8 FE4 FE FE 0.00 154.147 117.487 -0.694 +9S8 S5 S S -2.00 155.603 117.553 1.053 +9S8 FE6 FE FE 0.00 155.675 119.257 -0.474 +9S8 S7 S S -2.00 154.034 119.312 -2.054 +9S8 FE9 FE FE 0.00 152.419 120.268 -0.681 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -9S8 S1 FE2 SING N N 1 2.33 0.1 2.33 0.1 -9S8 S1 FE4 SING N N 2 2.33 0.1 2.33 0.1 -9S8 S1 FE9 SING N N 3 2.33 0.1 2.33 0.1 -9S8 FE2 S3 SING N N 4 2.33 0.1 2.33 0.1 -9S8 S3 FE4 SING N N 5 2.33 0.1 2.33 0.1 -9S8 FE4 S5 SING N N 6 2.33 0.1 2.33 0.1 -9S8 FE4 S7 SING N N 7 2.33 0.1 2.33 0.1 -9S8 S5 FE6 SING N N 8 2.27 0.04 2.27 0.04 -9S8 FE6 S7 SING N N 9 2.27 0.04 2.27 0.04 -9S8 S7 FE9 SING N N 10 2.33 0.1 2.33 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -9S8 InChI InChI 1.03 InChI=1S/4Fe.4S -9S8 InChIKey InChI 1.03 LJBDFODJNLIPKO-UHFFFAOYSA-N -9S8 SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]S[Fe]S[Fe]1 -9S8 SMILES CACTVS 3.385 S1[Fe]S[Fe]S[Fe]S[Fe]1 -9S8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 S1[Fe][S]2[Fe]13S[Fe][S]3[Fe]2 -9S8 SMILES "OpenEye OEToolkits" 2.0.6 S1[Fe][S]2[Fe]13S[Fe][S]3[Fe]2 - -_pdbx_chem_comp_identifier.comp_id 9S8 -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 2.0.6 -_pdbx_chem_comp_identifier.identifier -2,4$l^{3},6$l^{3},8-tetrathia-1$l^{4},3$l^{2},5$l^{2},7$l^{2}-tetraferratricyclo[4.2.0.0^{1,4}]octane - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -9S8 'Create component' 2017-07-06 EBI -9S8 'Initial release' 2017-08-30 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -9S8 S1 S 1.064 0.791 1 -9S8 FE2 Fe 2.120 -0.273 2 -9S8 S3 S 1.056 -1.330 3 -9S8 FE4 Fe -0.001 -0.265 4 -9S8 S5 S -1.066 -1.322 5 -9S8 FE6 Fe -2.122 -0.257 6 -9S8 S7 S -1.058 0.800 7 -9S8 FE9 Fe 0.007 1.856 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -9S8 S1 FE2 SINGLE NONE 1 -9S8 S1 FE4 SINGLE NONE 2 -9S8 S1 FE9 SINGLE NONE 3 -9S8 FE2 S3 SINGLE NONE 4 -9S8 S3 FE4 SINGLE NONE 5 -9S8 FE4 S5 SINGLE NONE 6 -9S8 FE4 S7 SINGLE NONE 7 -9S8 S5 FE6 SINGLE NONE 8 -9S8 FE6 S7 SINGLE NONE 9 -9S8 S7 FE9 SINGLE NONE 10 - -_pdbe_chem_comp_substructure.comp_id 9S8 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe][S]3[Fe]S[Fe@OH3]123' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.4S -_pdbe_chem_comp_substructure.substructure_inchikeys LJBDFODJNLIPKO-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -9S8 S1 S1 1 -9S8 FE2 S1 1 -9S8 S3 S1 1 -9S8 FE4 S1 1 -9S8 S5 S1 1 -9S8 FE6 S1 1 -9S8 S7 S1 1 -9S8 FE9 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id 9S8 -_pdbe_chem_comp_rdkit_properties.exactmw 351.628 -_pdbe_chem_comp_rdkit_properties.amw 351.648 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 74.268 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.583 -_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 -_pdbe_chem_comp_rdkit_properties.chi0v 10.730 -_pdbe_chem_comp_rdkit_properties.chi1v 17.854 -_pdbe_chem_comp_rdkit_properties.chi2v 89.250 -_pdbe_chem_comp_rdkit_properties.chi3v 89.250 -_pdbe_chem_comp_rdkit_properties.chi4v 133.915 -_pdbe_chem_comp_rdkit_properties.chi0n 3.047 -_pdbe_chem_comp_rdkit_properties.chi1n 1.443 -_pdbe_chem_comp_rdkit_properties.chi2n 0.583 -_pdbe_chem_comp_rdkit_properties.chi3n 0.583 -_pdbe_chem_comp_rdkit_properties.chi4n 0.292 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.478 -_pdbe_chem_comp_rdkit_properties.kappa1 6.937 -_pdbe_chem_comp_rdkit_properties.kappa2 2.245 -_pdbe_chem_comp_rdkit_properties.kappa3 0.688 -_pdbe_chem_comp_rdkit_properties.Phi 1.946 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -9S8 UniChem PDBe 9S8 -9S8 UniChem PDBe ER2 -9S8 UniChem PDBe SF4 -9S8 UniChem ChEBI 33725 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9S8 S1 FE2 SING 2.33 0.1 2.33 0.1 +9S8 S1 FE4 SING 2.33 0.1 2.33 0.1 +9S8 S1 FE9 SING 2.33 0.1 2.33 0.1 +9S8 FE2 S3 SING 2.33 0.1 2.33 0.1 +9S8 S3 FE4 SING 2.33 0.1 2.33 0.1 +9S8 FE4 S5 SING 2.33 0.1 2.33 0.1 +9S8 FE4 S7 SING 2.33 0.1 2.33 0.1 +9S8 S5 FE6 SING 2.28 0.04 2.28 0.04 +9S8 FE6 S7 SING 2.27 0.04 2.27 0.04 +9S8 S7 FE9 SING 2.33 0.1 2.33 0.1 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -9S8 S1 1.097 1.023 -0.791 ETKDGv3 1 -9S8 FE2 2.368 0.301 -0.763 ETKDGv3 2 -9S8 S3 1.824 -2.024 0.212 ETKDGv3 3 -9S8 FE4 0.153 -0.456 0.707 ETKDGv3 4 -9S8 S5 -1.182 -1.339 -1.005 ETKDGv3 5 -9S8 FE6 -2.367 -0.553 -0.671 ETKDGv3 6 -9S8 S7 -1.492 1.087 1.195 ETKDGv3 7 -9S8 FE9 -0.399 1.961 -0.619 ETKDGv3 8 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9S8 acedrg 302 'dictionary generator' +9S8 'acedrg_database' 12 'data source' +9S8 rdkit 2019.09.1 'Chemoinformatics tool' +9S8 servalcat 0.4.92 'optimization tool' +9S8 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -264,11 +74,4 @@ _chem_comp_angle.value_angle_esd 9S8 S1 FE4 S5 90.0 5.0 9S8 S3 FE4 S5 120.001 5.0 9S8 S5 FE6 S7 109.495 7.609 -9S8 S1 FE9 S7 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9S8 servalcat 0.4.62 'optimization tool' +9S8 S7 FE9 S1 90.0 5.0 diff --git a/a/AF3.cif b/a/AF3.cif index 5d23a46c4d..4a2c9658d2 100644 --- a/a/AF3.cif +++ b/a/AF3.cif @@ -7,218 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -AF3 AF3 af3 NON-POLYMER 1 1 '.' +AF3 AF3 "ALUMINUM FLUORIDE" NON-POLYMER 3 0 . data_comp_AF3 -_chem_comp.id AF3 -_chem_comp.name "ALUMINUM FLUORIDE" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Al F3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 83.977 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code AF3 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 5UKD -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -AF3 AL AL AL AL 0 0 N N N N N N 36.776 67.463 -13.515 AL AF3 1 -AF3 F1 F1 F F 0 1 N N N N N N 35.047 67.448 -13.645 F1 AF3 2 -AF3 F2 F2 F F 0 1 N N N N N N 37.765 66.871 -14.893 F2 AF3 3 -AF3 F3 F3 F F 0 1 N N N N N N 37.378 68.077 -12.032 F3 AF3 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AF3 AL AL AL 0.00 36.736 67.477 -13.512 +AF3 F1 F F -1.00 34.847 67.356 -13.687 +AF3 F2 F F -1.00 37.861 66.832 -14.900 +AF3 F3 F F -1.00 37.498 68.237 -11.947 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -AF3 AL F1 SING N N 1 1.84 0.05 1.84 0.05 -AF3 AL F2 SING N N 2 1.84 0.05 1.84 0.05 -AF3 AL F3 SING N N 3 1.84 0.05 1.84 0.05 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -AF3 SMILES ACDLabs 10.04 F[Al](F)F -AF3 SMILES_CANONICAL CACTVS 3.341 F[Al](F)F -AF3 SMILES CACTVS 3.341 F[Al](F)F -AF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 F[Al](F)F -AF3 SMILES "OpenEye OEToolkits" 1.5.0 F[Al](F)F -AF3 InChI InChI 1.03 InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3 -AF3 InChIKey InChI 1.03 KLZUFWVZNOTSEM-UHFFFAOYSA-K - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -AF3 "SYSTEMATIC NAME" ACDLabs 10.04 "aluminum trifluoride" -AF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoroalumane - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -AF3 'Create component' 1999-07-08 RCSB -AF3 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -AF3 AL Al 4.299 0.375 1 -AF3 F1 F 5.598 1.125 2 -AF3 F2 F 3.000 1.125 3 -AF3 F3 F 4.299 -1.125 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -AF3 AL F1 SINGLE NONE 1 -AF3 AL F2 SINGLE NONE 2 -AF3 AL F3 SINGLE NONE 3 - -_pdbe_chem_comp_rdkit_properties.comp_id AF3 -_pdbe_chem_comp_rdkit_properties.exactmw 83.977 -_pdbe_chem_comp_rdkit_properties.amw 83.976 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 27.053 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.880 -_pdbe_chem_comp_rdkit_properties.CrippenMR 9.078 -_pdbe_chem_comp_rdkit_properties.chi0v 2.866 -_pdbe_chem_comp_rdkit_properties.chi1v 1.964 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.711 -_pdbe_chem_comp_rdkit_properties.chi1n 0.655 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.322 -_pdbe_chem_comp_rdkit_properties.kappa1 4.322 -_pdbe_chem_comp_rdkit_properties.kappa2 1.623 -_pdbe_chem_comp_rdkit_properties.kappa3 39.061 -_pdbe_chem_comp_rdkit_properties.Phi 1.754 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -AF3 UniChem PDBe AF3 -AF3 UniChem ChEBI 49464 -AF3 UniChem eMolecules 474702 -AF3 UniChem eMolecules 880890 -AF3 UniChem fdasrs Z77H3IKW94 -AF3 UniChem SureChEMBL SCHEMBL79382 -AF3 UniChem 'PubChem TPHARMA' 15119635 -AF3 UniChem 'PubChem TPHARMA' 15898044 -AF3 UniChem ACTor 7784-18-1 -AF3 UniChem 'EPA CompTox Dashboard' DTXSID8030712 -AF3 UniChem BRENDA 163516 -AF3 UniChem BRENDA 169879 -AF3 UniChem BRENDA 169884 -AF3 UniChem BRENDA 232926 -AF3 UniChem ChemicalBook CB21016509 -AF3 UniChem ChemicalBook CB7107294 -AF3 UniChem rxnorm 'ALUMINUM FLUORIDE' -AF3 UniChem Nikkaji J43.601A -AF3 UniChem PubChem 10129892 -AF3 UniChem PubChem 2124 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AF3 AL F1 SING 1.9 0.18 1.9 0.18 +AF3 AL F2 SING 1.9 0.18 1.9 0.18 +AF3 AL F3 SING 1.9 0.18 1.9 0.18 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -AF3 AL -0.001 -0.001 0.089 ETKDGv3 1 -AF3 F1 -1.394 -0.892 -0.626 ETKDGv3 2 -AF3 F2 -0.206 1.703 0.634 ETKDGv3 3 -AF3 F3 1.601 -0.810 0.243 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AF3 acedrg 302 'dictionary generator' +AF3 'acedrg_database' 12 'data source' +AF3 rdkit 2019.09.1 'Chemoinformatics tool' +AF3 servalcat 0.4.92 'optimization tool' +AF3 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -227,13 +55,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AF3 F2 AL F1 120.001 5.0 +AF3 F1 AL F2 119.999 5.0 +AF3 F1 AL F3 120.001 5.0 AF3 F2 AL F3 120.001 5.0 -AF3 F1 AL F3 119.999 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AF3 servalcat 0.4.62 'optimization tool' diff --git a/a/ALF.cif b/a/ALF.cif index 821e47c991..ca7d12930d 100644 --- a/a/ALF.cif +++ b/a/ALF.cif @@ -7,260 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ALF ALF alf NON-POLYMER 1 1 '.' +ALF ALF "TETRAFLUOROALUMINATE ION" NON-POLYMER 4 0 . data_comp_ALF -_chem_comp.id ALF -_chem_comp.name "TETRAFLUOROALUMINATE ION" -_chem_comp.type NON-POLYMER -_chem_comp.pdbx_type HETAI -_chem_comp.formula "Al F4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -1 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 102.975 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code ALF -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 1TAD -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -ALF AL AL AL AL -1 0 N N N N N N 7.392 68.829 74.609 AL ALF 1 -ALF F1 F1 F F 0 1 N N N N N N 8.574 70.028 75.184 F1 ALF 2 -ALF F2 F2 F F 0 1 N N N N N N 6.161 67.636 74.036 F2 ALF 3 -ALF F3 F3 F F 0 1 N N N N N N 8.325 68.619 73.094 F3 ALF 4 -ALF F4 F4 F F 0 1 N N N N N N 6.468 69.049 76.125 F4 ALF 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ALF AL AL AL -1.00 7.386 68.831 74.609 +ALF F1 F F -1.00 8.610 70.044 75.195 +ALF F2 F F -1.00 6.162 67.617 74.024 +ALF F3 F F -1.00 8.340 68.609 73.075 +ALF F4 F F -1.00 6.433 69.052 76.144 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -ALF AL F1 SING N N 1 1.82 0.05 1.82 0.05 -ALF AL F2 SING N N 2 1.82 0.05 1.82 0.05 -ALF AL F3 SING N N 3 1.82 0.05 1.82 0.05 -ALF AL F4 SING N N 4 1.82 0.05 1.82 0.05 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -ALF SMILES ACDLabs 10.04 F[Al-](F)(F)F -ALF SMILES_CANONICAL CACTVS 3.341 F[Al-](F)(F)F -ALF SMILES CACTVS 3.341 F[Al-](F)(F)F -ALF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 F[Al-](F)(F)F -ALF SMILES "OpenEye OEToolkits" 1.5.0 F[Al-](F)(F)F -ALF InChI InChI 1.03 InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4 -ALF InChIKey InChI 1.03 UYOMQIYKOOHAMK-UHFFFAOYSA-J - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -ALF "SYSTEMATIC NAME" ACDLabs 10.04 tetrafluoroaluminate(1-) -ALF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrafluoroaluminum - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -ALF 'Create component' 1999-07-08 EBI -ALF 'Modify descriptor' 2011-06-04 RCSB - -_pdbe_chem_comp_drugbank_details.comp_id ALF -_pdbe_chem_comp_drugbank_details.drugbank_id DB04444 -_pdbe_chem_comp_drugbank_details.type 'small molecule' -_pdbe_chem_comp_drugbank_details.name 'Tetrafluoroaluminate Ion' -_pdbe_chem_comp_drugbank_details.description ? -_pdbe_chem_comp_drugbank_details.cas_number 21340-02-3 -_pdbe_chem_comp_drugbank_details.mechanism_of_action ? - -loop_ -_pdbe_chem_comp_synonyms.comp_id -_pdbe_chem_comp_synonyms.name -_pdbe_chem_comp_synonyms.provenance -_pdbe_chem_comp_synonyms.type -ALF 'Tetrafluoroaluminate anion' DrugBank ? -ALF 'tetrafluoroaluminate(1−)' DrugBank ? - -_pdbe_chem_comp_drugbank_classification.comp_id ALF -_pdbe_chem_comp_drugbank_classification.drugbank_id DB04444 -_pdbe_chem_comp_drugbank_classification.parent 'Post-transition metal fluorides' -_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds' -_pdbe_chem_comp_drugbank_classification.class 'Post-transition metal salts' -_pdbe_chem_comp_drugbank_classification.superclass 'Mixed metal/non-metal compounds' -_pdbe_chem_comp_drugbank_classification.description -'This compound belongs to the class of inorganic compounds known as post-transition metal fluorides. These are inorganic compounds in which the largest halogen atom is fluorine, and the heaviest metal atom is a post-transition metal.' - -loop_ -_pdbe_chem_comp_drugbank_targets.comp_id -_pdbe_chem_comp_drugbank_targets.drugbank_id -_pdbe_chem_comp_drugbank_targets.name -_pdbe_chem_comp_drugbank_targets.organism -_pdbe_chem_comp_drugbank_targets.uniprot_id -_pdbe_chem_comp_drugbank_targets.pharmacologically_active -_pdbe_chem_comp_drugbank_targets.ordinal -ALF DB04444 Myosin-14 Humans Q7Z406 unknown 1 -ALF DB04444 'Protein RecA' 'Mycobacterium paratuberculosis (strain ATCC BAA-968 / K-10)' P62219 unknown 2 -ALF DB04444 'Acetylglutamate kinase' 'Escherichia coli (strain K12)' P0A6C8 unknown 3 -ALF DB04444 'Guanine nucleotide-binding protein G(i) subunit alpha-1' Humans P63096 unknown 4 -ALF DB04444 'Sarcoplasmic/endoplasmic reticulum calcium ATPase 1' Humans O14983 unknown 5 -ALF DB04444 'Guanine nucleotide-binding protein G(t) subunit alpha-1' Humans P11488 unknown 6 -ALF DB04444 'UMP-CMP kinase' Humans P30085 unknown 7 -ALF DB04444 Myosin-11 Humans P35749 unknown 8 -ALF DB04444 Ribokinase 'Escherichia coli (strain K12)' P0A9J6 unknown 9 - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -ALF AL Al 1.299 1.500 1 -ALF F1 F 2.598 2.250 2 -ALF F2 F 0.000 2.250 3 -ALF F3 F 1.299 0.000 4 -ALF F4 F 0.924 5.250 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -ALF AL F1 SINGLE NONE 1 -ALF AL F2 SINGLE NONE 2 -ALF AL F3 SINGLE NONE 3 -ALF AL F4 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id ALF -_pdbe_chem_comp_rdkit_properties.exactmw 102.976 -_pdbe_chem_comp_rdkit_properties.amw 102.974 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 29.990 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.300 -_pdbe_chem_comp_rdkit_properties.CrippenMR 10.186 -_pdbe_chem_comp_rdkit_properties.chi0v 3.244 -_pdbe_chem_comp_rdkit_properties.chi1v 2.619 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.089 -_pdbe_chem_comp_rdkit_properties.chi1n 0.873 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.252 -_pdbe_chem_comp_rdkit_properties.kappa1 5.252 -_pdbe_chem_comp_rdkit_properties.kappa2 1.151 -_pdbe_chem_comp_rdkit_properties.kappa3 338.491 -_pdbe_chem_comp_rdkit_properties.Phi 1.209 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -ALF UniChem DrugBank DB04444 -ALF UniChem PDBe ALF -ALF UniChem ChEBI 30111 -ALF UniChem SureChEMBL SCHEMBL907555 -ALF UniChem PubChem 118797887 -ALF UniChem Nikkaji J1.932.105C -ALF UniChem 'EPA CompTox Dashboard' DTXSID80175609 -ALF UniChem BRENDA 125023 -ALF UniChem BRENDA 16638 -ALF UniChem 'Probes And Drugs' PD039125 -ALF UniChem ACTor 21340-02-3 -ALF UniChem PubChem 5311325 -ALF UniChem PubChem 91866986 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ALF AL F1 SING 1.82 0.05 1.82 0.05 +ALF AL F2 SING 1.82 0.05 1.82 0.05 +ALF AL F3 SING 1.82 0.05 1.82 0.05 +ALF AL F4 SING 1.82 0.05 1.82 0.05 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -ALF AL -0.000 -0.000 0.000 ETKDGv3 1 -ALF F1 1.576 -0.097 -0.865 ETKDGv3 2 -ALF F2 -0.374 1.721 0.375 ETKDGv3 3 -ALF F3 -1.300 -0.684 -1.042 ETKDGv3 4 -ALF F4 0.098 -0.941 1.533 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ALF acedrg 302 'dictionary generator' +ALF 'acedrg_database' 12 'data source' +ALF rdkit 2019.09.1 'Chemoinformatics tool' +ALF servalcat 0.4.92 'optimization tool' +ALF metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -275,10 +63,3 @@ ALF F1 AL F4 90.0 5.0 ALF F2 AL F3 90.0 5.0 ALF F2 AL F4 90.0 5.0 ALF F3 AL F4 180.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ALF servalcat 0.4.62 'optimization tool' diff --git a/b/BEF.cif b/b/BEF.cif index cc2524ddf0..ca6a68eab9 100644 --- a/b/BEF.cif +++ b/b/BEF.cif @@ -7,206 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BEF BEF bef NON-POLYMER 1 1 '.' +BEF BEF "BERYLLIUM TRIFLUORIDE ION" NON-POLYMER 3 0 . data_comp_BEF -_chem_comp.id BEF -_chem_comp.name "BERYLLIUM TRIFLUORIDE ION" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Be F3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -1 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 66.007 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code BEF -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 1LVK -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -BEF BE BE BE BE -1 0 N N N N N N 32.595 58.188 22.992 BE BEF 1 -BEF F1 F1 F F 0 1 N N N N N N 31.324 57.364 23.232 F1 BEF 2 -BEF F2 F2 F F 0 1 N N N N N N 33.110 58.885 24.291 F2 BEF 3 -BEF F3 F3 F F 0 1 N N N N N N 32.321 59.297 21.951 F3 BEF 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BEF BE BE BE -1.00 32.602 58.195 22.988 +BEF F1 F F -1.00 31.322 57.368 23.275 +BEF F2 F F -1.00 33.092 58.860 24.300 +BEF F3 F F -1.00 32.284 59.292 21.940 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -BEF BE F1 SING N N 1 1.55 0.03 1.55 0.03 -BEF BE F2 SING N N 2 1.55 0.03 1.55 0.03 -BEF BE F3 SING N N 3 1.55 0.03 1.55 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -BEF SMILES ACDLabs 10.04 F[Be-](F)F -BEF SMILES_CANONICAL CACTVS 3.341 F[Be-](F)F -BEF SMILES CACTVS 3.341 F[Be-](F)F -BEF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-](F)(F)F" -BEF SMILES "OpenEye OEToolkits" 1.5.0 "[Be-](F)(F)F" -BEF InChI InChI 1.03 InChI=1S/Be.3FH/h;3*1H/q+2;;;/p-3 -BEF InChIKey InChI 1.03 OGIAHMCCNXDTIE-UHFFFAOYSA-K - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -BEF "SYSTEMATIC NAME" ACDLabs 10.04 trifluoroberyllate(1-) -BEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoroberyllium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -BEF 'Create component' 1999-07-08 RCSB -BEF 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -BEF BE Be 2.598 0.750 1 -BEF F1 F 0.000 0.750 2 -BEF F2 F 0.924 3.750 3 -BEF F3 F 1.299 0.000 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -BEF BE F1 SINGLE NONE 1 -BEF BE F2 SINGLE NONE 2 -BEF BE F3 SINGLE NONE 3 - -_pdbe_chem_comp_rdkit_properties.comp_id BEF -_pdbe_chem_comp_rdkit_properties.exactmw 66.008 -_pdbe_chem_comp_rdkit_properties.amw 66.006 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 22.870 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.880 -_pdbe_chem_comp_rdkit_properties.CrippenMR 9.078 -_pdbe_chem_comp_rdkit_properties.chi0v 1.841 -_pdbe_chem_comp_rdkit_properties.chi1v 0.802 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.841 -_pdbe_chem_comp_rdkit_properties.chi1n 0.802 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.041 -_pdbe_chem_comp_rdkit_properties.kappa1 3.959 -_pdbe_chem_comp_rdkit_properties.kappa2 1.297 -_pdbe_chem_comp_rdkit_properties.kappa3 1062.537 -_pdbe_chem_comp_rdkit_properties.Phi 1.283 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -BEF UniChem PDBe BEF -BEF UniChem ChEBI 30498 -BEF UniChem PubChem 152255 -BEF UniChem PubChem 23624244 -BEF UniChem PubChem 3465631 -BEF UniChem ACTor 19181-26-1 -BEF UniChem BRENDA 105511 -BEF UniChem BRENDA 24463 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BEF BE F1 SING 1.55 0.03 1.55 0.03 +BEF BE F2 SING 1.55 0.03 1.55 0.03 +BEF BE F3 SING 1.55 0.03 1.55 0.03 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -BEF BE 0.773 -0.074 0.473 ETKDGv3 1 -BEF F1 -1.370 -1.279 -0.045 ETKDGv3 2 -BEF F2 -0.799 1.647 -0.077 ETKDGv3 3 -BEF F3 1.395 -0.295 -0.350 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BEF acedrg 302 'dictionary generator' +BEF 'acedrg_database' 12 'data source' +BEF rdkit 2019.09.1 'Chemoinformatics tool' +BEF servalcat 0.4.92 'optimization tool' +BEF metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -218,10 +58,3 @@ _chem_comp_angle.value_angle_esd BEF F3 BE F1 109.471 5.0 BEF F3 BE F2 109.471 5.0 BEF F1 BE F2 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BEF servalcat 0.4.62 'optimization tool' diff --git a/b/BF2.cif b/b/BF2.cif index ee1341090b..0fa9989333 100644 --- a/b/BF2.cif +++ b/b/BF2.cif @@ -7,211 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BF2 BF2 bf2 NON-POLYMER 1 1 '.' +BF2 BF2 "BERYLLIUM DIFLUORIDE" NON-POLYMER 2 0 . data_comp_BF2 -_chem_comp.id BF2 -_chem_comp.name "BERYLLIUM DIFLUORIDE" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Be F2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 47.009 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code BF2 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 4UKD -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -BF2 BE BE BE BE 0 0 N N N N N N 37.170 68.362 -12.729 BE BF2 1 -BF2 F1 F1 F F 0 1 N N N N N N 35.781 68.849 -12.699 F1 BF2 2 -BF2 F2 F2 F F 0 1 N N N N N N 38.050 69.248 -11.913 F2 BF2 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BF2 BE BE BE 0.00 37.186 68.336 -12.746 +BF2 F1 F F -1.00 35.745 68.904 -12.789 +BF2 F2 F F -1.00 38.082 69.266 -11.889 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -BF2 BE F1 SING N N 1 1.55 0.03 1.55 0.03 -BF2 BE F2 SING N N 2 1.55 0.03 1.55 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -BF2 SMILES ACDLabs 10.04 F[Be]F -BF2 SMILES_CANONICAL CACTVS 3.341 F[Be]F -BF2 SMILES CACTVS 3.341 F[Be]F -BF2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be](F)F" -BF2 SMILES "OpenEye OEToolkits" 1.5.0 "[Be](F)F" -BF2 InChI InChI 1.03 InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2 -BF2 InChIKey InChI 1.03 JZKFIPKXQBZXMW-UHFFFAOYSA-L - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -BF2 "SYSTEMATIC NAME" ACDLabs 10.04 "beryllium difluoride" -BF2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 difluoroberyllium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -BF2 'Create component' 1999-07-08 RCSB -BF2 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -BF2 BE Be 5.598 0.375 1 -BF2 F1 F 3.000 0.375 2 -BF2 F2 F 4.299 -0.375 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -BF2 BE F1 SINGLE NONE 1 -BF2 BE F2 SINGLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id BF2 -_pdbe_chem_comp_rdkit_properties.exactmw 47.009 -_pdbe_chem_comp_rdkit_properties.amw 47.008 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 19.024 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.460 -_pdbe_chem_comp_rdkit_properties.CrippenMR 7.970 -_pdbe_chem_comp_rdkit_properties.chi0v 1.463 -_pdbe_chem_comp_rdkit_properties.chi1v 0.535 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.463 -_pdbe_chem_comp_rdkit_properties.chi1n 0.535 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.029 -_pdbe_chem_comp_rdkit_properties.kappa1 3.029 -_pdbe_chem_comp_rdkit_properties.kappa2 2.029 -_pdbe_chem_comp_rdkit_properties.kappa3 2.029 -_pdbe_chem_comp_rdkit_properties.Phi 2.048 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -BF2 UniChem PDBe BF2 -BF2 UniChem ChEBI 49499 -BF2 UniChem eMolecules 6218793 -BF2 UniChem eMolecules 718695 -BF2 UniChem fdasrs 499FU9DQ5C -BF2 UniChem SureChEMBL SCHEMBL193650 -BF2 UniChem 'PubChem TPHARMA' 15170311 -BF2 UniChem 'PubChem TPHARMA' 16946235 -BF2 UniChem PubChem 24589 -BF2 UniChem ACTor 12323-05-6 -BF2 UniChem ACTor 7787-49-7 -BF2 UniChem 'EPA CompTox Dashboard' DTXSID50873983 -BF2 UniChem BRENDA 13740 -BF2 UniChem BRENDA 138814 -BF2 UniChem BRENDA 48846 -BF2 UniChem ChemicalBook CB5854338 -BF2 UniChem Nikkaji J43.706I -BF2 UniChem PubChem 5357692 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BF2 BE F1 SING 1.55 0.03 1.55 0.03 +BF2 BE F2 SING 1.55 0.03 1.55 0.03 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -BF2 BE -0.261 0.957 -0.000 ETKDGv3 1 -BF2 F1 -1.549 -0.590 -0.000 ETKDGv3 2 -BF2 F2 1.810 -0.367 0.000 ETKDGv3 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BF2 acedrg 302 'dictionary generator' +BF2 'acedrg_database' 12 'data source' +BF2 rdkit 2019.09.1 'Chemoinformatics tool' +BF2 servalcat 0.4.92 'optimization tool' +BF2 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -221,10 +54,3 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd BF2 F1 BE F2 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BF2 servalcat 0.4.62 'optimization tool' diff --git a/b/BF4.cif b/b/BF4.cif index f86c7c75e8..2559168090 100644 --- a/b/BF4.cif +++ b/b/BF4.cif @@ -7,208 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BF4 BF4 bf4 NON-POLYMER 1 1 '.' +BF4 BF4 "BERYLLIUM TETRAFLUORIDE ION" NON-POLYMER 4 0 . data_comp_BF4 -_chem_comp.id BF4 -_chem_comp.name "BERYLLIUM TETRAFLUORIDE ION" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Be F4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -2 -_chem_comp.pdbx_initial_date 2002-03-20 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 85.006 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code BF4 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 1L5Y -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -BF4 BE BE BE BE -2 0 N N N N N N -1.523 1.706 20.014 BE BF4 1 -BF4 F1 F1 F F 0 1 N N N N N N -0.650 2.909 20.082 F1 BF4 2 -BF4 F2 F2 F F 0 1 N N N N N N -0.973 0.698 19.058 F2 BF4 3 -BF4 F3 F3 F F 0 1 N N N N N N -1.577 1.097 21.362 F3 BF4 4 -BF4 F4 F4 F F 0 1 N N N N N N -2.888 2.124 19.569 F4 BF4 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BF4 BE BE BE -2.00 -1.520 1.704 20.010 +BF4 F1 F F -1.00 -0.594 2.946 20.075 +BF4 F2 F F -1.00 -0.936 0.675 19.009 +BF4 F3 F F -1.00 -1.618 1.059 21.416 +BF4 F4 F F -1.00 -2.932 2.138 19.541 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -BF4 BE F1 SING N N 1 1.55 0.02 1.55 0.02 -BF4 BE F2 SING N N 2 1.55 0.02 1.55 0.02 -BF4 BE F3 SING N N 3 1.55 0.02 1.55 0.02 -BF4 BE F4 SING N N 4 1.55 0.02 1.55 0.02 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -BF4 SMILES ACDLabs 10.04 F[Be-2](F)(F)F -BF4 SMILES_CANONICAL CACTVS 3.341 F[Be--](F)(F)F -BF4 SMILES CACTVS 3.341 F[Be--](F)(F)F -BF4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Be-2](F)(F)(F)F" -BF4 SMILES "OpenEye OEToolkits" 1.5.0 "[Be-2](F)(F)(F)F" -BF4 InChI InChI 1.03 InChI=1S/Be.4FH/h;4*1H/q+2;;;;/p-4 -BF4 InChIKey InChI 1.03 UUMYFIKVCFICLB-UHFFFAOYSA-J - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -BF4 "SYSTEMATIC NAME" ACDLabs 10.04 tetrafluoroberyllate(2-) -BF4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrafluoroberyllium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -BF4 'Create component' 2002-03-20 RCSB -BF4 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -BF4 BE Be -0.001 -0.220 1 -BF4 F1 F 0.753 1.077 2 -BF4 F2 F -0.747 1.081 3 -BF4 F3 F 1.296 -0.973 4 -BF4 F4 F -1.302 -0.966 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -BF4 BE F1 SINGLE NONE 1 -BF4 BE F2 SINGLE NONE 2 -BF4 BE F3 SINGLE NONE 3 -BF4 BE F4 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id BF4 -_pdbe_chem_comp_rdkit_properties.exactmw 85.007 -_pdbe_chem_comp_rdkit_properties.amw 85.004 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 26.716 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.300 -_pdbe_chem_comp_rdkit_properties.CrippenMR 10.186 -_pdbe_chem_comp_rdkit_properties.chi0v 2.219 -_pdbe_chem_comp_rdkit_properties.chi1v 1.069 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.219 -_pdbe_chem_comp_rdkit_properties.chi1n 1.069 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.111 -_pdbe_chem_comp_rdkit_properties.kappa1 4.889 -_pdbe_chem_comp_rdkit_properties.kappa2 0.936 -_pdbe_chem_comp_rdkit_properties.kappa3 1122.637 -_pdbe_chem_comp_rdkit_properties.Phi 0.915 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -BF4 UniChem PDBe BF4 -BF4 UniChem ChEBI 30497 -BF4 UniChem PubChem 3465632 -BF4 UniChem PubChem 5834288 -BF4 UniChem Nikkaji J605.514A +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BF4 BE F1 SING 1.55 0.02 1.55 0.02 +BF4 BE F2 SING 1.55 0.02 1.55 0.02 +BF4 BE F3 SING 1.55 0.02 1.55 0.02 +BF4 BE F4 SING 1.55 0.02 1.55 0.02 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -BF4 BE -0.000 -0.000 0.000 ETKDGv3 1 -BF4 F1 1.383 -0.867 0.370 ETKDGv3 2 -BF4 F2 -1.084 -0.994 -0.799 ETKDGv3 3 -BF4 F3 0.399 1.295 -0.983 ETKDGv3 4 -BF4 F4 -0.698 0.566 1.412 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BF4 acedrg 302 'dictionary generator' +BF4 'acedrg_database' 12 'data source' +BF4 rdkit 2019.09.1 'Chemoinformatics tool' +BF4 servalcat 0.4.92 'optimization tool' +BF4 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -223,10 +63,3 @@ BF4 F1 BE F3 109.451 1.902 BF4 F2 BE F4 109.451 1.902 BF4 F2 BE F3 109.451 1.902 BF4 F4 BE F3 109.451 1.902 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BF4 servalcat 0.4.62 'optimization tool' diff --git a/b/BF8.cif b/b/BF8.cif index 4a8e91a639..df766d0579 100644 --- a/b/BF8.cif +++ b/b/BF8.cif @@ -7,251 +7,63 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BF8 BF8 bf8 NON-POLYMER 1 1 '.' +BF8 BF8 "FE(4)-NI(1)-S(5) CLUSTER with Oxygen" NON-POLYMER 5 0 . data_comp_BF8 -_chem_comp.id BF8 -_chem_comp.name "FE(4)-NI(1)-S(5) CLUSTER with Oxygen" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 Ni O S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2017-09-29 -_chem_comp.pdbx_modified_date 2017-12-29 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 426.333 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code BF8 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 6ELQ -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -BF8 O O1 O O 0 1 N N N N N N 26.498 140.046 35.856 O BF8 1 -BF8 S1 S1 S S 0 1 N N N N N N 25.366 136.317 37.765 S1 BF8 2 -BF8 S2 S2 S S 0 1 N N N N N N 21.848 136.844 37.289 S2 BF8 3 -BF8 S3 S3 S S 0 1 N N N N N N 23.811 139.450 38.556 S3 BF8 4 -BF8 S4 S4 S S 0 1 N N N N N N 24.462 138.205 35.034 S4 BF8 5 -BF8 FE1 FE1 FE FE 0 0 N N N N N N 22.968 138.667 36.706 FE1 BF8 6 -BF8 FE3 FE2 FE FE 0 0 N N N N N N 23.765 136.452 36.229 FE3 BF8 7 -BF8 FE4 FE3 FE FE 0 0 N N N N N N 23.583 137.185 38.663 FE4 BF8 8 -BF8 FE5 FE4 FE FE 0 0 N N N N N N 25.780 139.970 37.770 FE5 BF8 9 -BF8 NI NI1 NI NI 0 0 N N N N N N 26.207 137.466 35.817 NI BF8 10 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BF8 O O O -2.00 26.446 139.795 36.021 +BF8 S1 S S -2.00 25.442 136.386 37.599 +BF8 S2 S S -2.00 21.744 136.600 37.319 +BF8 S3 S S -2.00 23.805 139.558 38.678 +BF8 S4 S S -2.00 24.475 138.135 35.079 +BF8 FE1 FE FE 0.00 23.155 138.286 36.916 +BF8 FE3 FE FE 0.00 23.698 136.299 36.170 +BF8 FE4 FE FE 0.00 23.557 137.291 38.508 +BF8 FE5 FE FE 0.00 25.856 140.304 37.863 +BF8 NI NI NI 0.00 26.571 137.750 36.059 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -BF8 O FE5 SING N N 1 2.0 0.09 2.0 0.09 -BF8 S1 FE3 SING N N 2 2.27 0.04 2.27 0.04 -BF8 S1 FE4 SING N N 3 2.28 0.04 2.28 0.04 -BF8 S2 FE1 SING N N 4 2.27 0.04 2.27 0.04 -BF8 S2 FE3 SING N N 5 2.28 0.04 2.28 0.04 -BF8 S2 FE4 SING N N 6 2.27 0.04 2.27 0.04 -BF8 S3 FE1 SING N N 7 2.28 0.04 2.28 0.04 -BF8 S3 FE4 SING N N 8 2.28 0.04 2.28 0.04 -BF8 S3 FE5 SING N N 9 2.33 0.04 2.33 0.04 -BF8 S4 FE1 SING N N 10 2.28 0.04 2.28 0.04 -BF8 S4 FE3 SING N N 11 2.28 0.04 2.28 0.04 -BF8 S4 NI SING N N 12 2.15 0.05 2.15 0.05 -BF8 NI S1 SING N N 13 2.15 0.05 2.15 0.05 -BF8 O NI SING N N 14 2.07 0.05 2.07 0.05 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -BF8 InChI InChI 1.03 InChI=1S/4Fe.Ni.O.4S -BF8 InChIKey InChI 1.03 DGNZLMZPCMYVGP-UHFFFAOYSA-N -BF8 SMILES_CANONICAL CACTVS 3.385 O1[Fe]S[Fe]S[Fe]S[Fe]S[Ni]1 -BF8 SMILES CACTVS 3.385 O1[Fe]S[Fe]S[Fe]S[Fe]S[Ni]1 -BF8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni]51 -BF8 SMILES "OpenEye OEToolkits" 2.0.6 O1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni]51 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -BF8 'Create component' 2017-09-29 EBI -BF8 'Initial release' 2018-01-03 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -BF8 O O -1.884 -1.070 1 -BF8 S1 S 0.419 -1.645 2 -BF8 S2 S 1.542 1.030 3 -BF8 S3 S -0.496 1.256 4 -BF8 S4 S 0.476 -0.362 5 -BF8 FE1 Fe 0.184 1.686 6 -BF8 FE3 Fe 1.669 -0.799 7 -BF8 FE4 Fe 0.416 0.423 8 -BF8 FE5 Fe -2.014 0.792 9 -BF8 NI Ni -0.314 -1.311 10 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -BF8 O FE5 SINGLE NONE 1 -BF8 S1 FE3 SINGLE NONE 2 -BF8 S1 FE4 SINGLE NONE 3 -BF8 S2 FE1 SINGLE BEGINWEDGE 4 -BF8 S2 FE3 SINGLE NONE 5 -BF8 S2 FE4 SINGLE NONE 6 -BF8 S3 FE1 SINGLE NONE 7 -BF8 S3 FE4 SINGLE NONE 8 -BF8 S3 FE5 SINGLE BEGINWEDGE 9 -BF8 S4 FE1 SINGLE NONE 10 -BF8 S4 FE3 SINGLE NONE 11 -BF8 S4 NI SINGLE NONE 12 -BF8 NI S1 SINGLE NONE 13 -BF8 O NI SINGLE NONE 14 - -_pdbe_chem_comp_substructure.comp_id BF8 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe][S@]2[Fe]3[S]4[Fe]5[S]([Fe]2[S@@]53)[Ni]14' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.Ni.O.4S -_pdbe_chem_comp_substructure.substructure_inchikeys DGNZLMZPCMYVGP-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -BF8 O S1 1 -BF8 S1 S1 1 -BF8 S2 S1 1 -BF8 S3 S1 1 -BF8 S4 S1 1 -BF8 FE1 S1 1 -BF8 FE3 S1 1 -BF8 FE4 S1 1 -BF8 FE5 S1 1 -BF8 NI S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id BF8 -_pdbe_chem_comp_rdkit_properties.exactmw 425.558 -_pdbe_chem_comp_rdkit_properties.amw 426.340 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 82.908 -_pdbe_chem_comp_rdkit_properties.tpsa 9.230 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.512 -_pdbe_chem_comp_rdkit_properties.CrippenMR 31.449 -_pdbe_chem_comp_rdkit_properties.chi0v 12.442 -_pdbe_chem_comp_rdkit_properties.chi1v 22.175 -_pdbe_chem_comp_rdkit_properties.chi2v 132.239 -_pdbe_chem_comp_rdkit_properties.chi3v 132.239 -_pdbe_chem_comp_rdkit_properties.chi4v 269.140 -_pdbe_chem_comp_rdkit_properties.chi0n 3.772 -_pdbe_chem_comp_rdkit_properties.chi1n 1.975 -_pdbe_chem_comp_rdkit_properties.chi2n 0.979 -_pdbe_chem_comp_rdkit_properties.chi3n 0.979 -_pdbe_chem_comp_rdkit_properties.chi4n 0.652 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.931 -_pdbe_chem_comp_rdkit_properties.kappa1 7.245 -_pdbe_chem_comp_rdkit_properties.kappa2 2.055 -_pdbe_chem_comp_rdkit_properties.kappa3 0.509 -_pdbe_chem_comp_rdkit_properties.Phi 1.489 - -_pdbe_chem_comp_external_mappings.comp_id BF8 -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id BF8 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BF8 O FE5 SING 2.0 0.09 2.0 0.09 +BF8 S1 FE3 SING 2.27 0.04 2.27 0.04 +BF8 S1 FE4 SING 2.28 0.04 2.28 0.04 +BF8 S2 FE1 SING 2.3 0.09 2.3 0.09 +BF8 S2 FE3 SING 2.28 0.04 2.28 0.04 +BF8 S2 FE4 SING 2.27 0.04 2.27 0.04 +BF8 S3 FE1 SING 2.3 0.09 2.3 0.09 +BF8 S3 FE4 SING 2.28 0.04 2.28 0.04 +BF8 S3 FE5 SING 2.33 0.04 2.33 0.04 +BF8 S4 FE1 SING 2.3 0.09 2.3 0.09 +BF8 S4 FE3 SING 2.28 0.04 2.28 0.04 +BF8 S4 NI SING 2.23 0.12 2.23 0.12 +BF8 NI S1 SING 2.23 0.12 2.23 0.12 +BF8 O NI SING 2.05 0.08 2.05 0.08 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -BF8 O 2.439 0.046 -0.236 ETKDGv3 1 -BF8 S1 0.831 0.786 1.481 ETKDGv3 2 -BF8 S2 -1.281 0.222 0.265 ETKDGv3 3 -BF8 S3 0.346 -1.601 -0.526 ETKDGv3 4 -BF8 S4 0.553 1.377 -1.225 ETKDGv3 5 -BF8 FE1 -1.453 -0.683 -1.369 ETKDGv3 6 -BF8 FE3 -1.484 1.699 -0.045 ETKDGv3 7 -BF8 FE4 -1.695 -0.589 1.311 ETKDGv3 8 -BF8 FE5 0.822 -2.133 0.130 ETKDGv3 9 -BF8 NI 0.921 0.876 0.214 ETKDGv3 10 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BF8 acedrg 302 'dictionary generator' +BF8 'acedrg_database' 12 'data source' +BF8 rdkit 2019.09.1 'Chemoinformatics tool' +BF8 servalcat 0.4.92 'optimization tool' +BF8 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -260,9 +72,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BF8 S4 FE1 S2 109.495 7.609 -BF8 S4 FE1 S3 109.495 7.609 -BF8 S2 FE1 S3 109.495 7.609 +BF8 S4 FE1 S2 120.001 5.0 +BF8 S4 FE1 S3 120.001 5.0 +BF8 S2 FE1 S3 119.999 5.0 BF8 S4 FE3 S1 109.495 7.609 BF8 S4 FE3 S2 109.495 7.609 BF8 S1 FE3 S2 109.495 7.609 @@ -270,13 +82,6 @@ BF8 S1 FE4 S2 109.495 7.609 BF8 S1 FE4 S3 109.495 7.609 BF8 S2 FE4 S3 109.495 7.609 BF8 S3 FE5 O 120.001 5.0 -BF8 S4 NI O 101.535 5.0 -BF8 S4 NI S1 101.535 5.0 -BF8 O NI S1 101.532 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BF8 servalcat 0.4.62 'optimization tool' +BF8 S4 NI O 76.919 5.0 +BF8 S4 NI S1 77.764 5.0 +BF8 O NI S1 124.25 5.0 diff --git a/b/BJ8.cif b/b/BJ8.cif index d9fd9fe681..6fc41e01ca 100644 --- a/b/BJ8.cif +++ b/b/BJ8.cif @@ -7,304 +7,82 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -BJ8 BJ8 bj8 NON-POLYMER 1 1 '.' +BJ8 BJ8 "Double cubane cluster" NON-POLYMER 9 0 . data_comp_BJ8 -_chem_comp.id BJ8 -_chem_comp.name "Double cubane cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe8 S9" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2017-10-05 -_chem_comp.pdbx_modified_date 2018-03-09 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 735.345 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code BJ8 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6ENO -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -BJ8 S1 S1 S S 0 1 N N N N N N -24.061 -19.670 -13.534 S1 BJ8 1 -BJ8 S2 S2 S S 0 1 N N N N N N -20.544 -19.775 -13.419 S2 BJ8 2 -BJ8 S3 S3 S S 0 1 N N N N N N -22.543 -19.463 -10.356 S3 BJ8 3 -BJ8 S4 S4 S S 0 1 N N N N N N -22.536 -22.453 -12.049 S4 BJ8 4 -BJ8 S5 S5 S S 0 1 N N N N N N -15.716 -21.236 -9.269 S5 BJ8 5 -BJ8 S6 S6 S S 0 1 N N N N N N -16.842 -22.360 -12.611 S6 BJ8 6 -BJ8 S7 S7 S S 0 1 N N N N N N -16.971 -18.881 -11.816 S7 BJ8 7 -BJ8 S8 S8 S S 0 1 N N N N N N -13.709 -20.306 -12.131 S8 BJ8 8 -BJ8 S9 S9 S S 0 1 N N N N N N -19.409 -21.215 -9.999 S9 BJ8 9 -BJ8 FE1 FE1 FE FE 0 0 N N N N N N -21.133 -20.831 -11.415 FE1 BJ8 10 -BJ8 FE2 FE2 FE FE 0 0 N N N N N N -23.826 -20.759 -11.578 FE2 BJ8 11 -BJ8 FE3 FE3 FE FE 0 0 N N N N N N -22.413 -21.049 -13.810 FE3 BJ8 12 -BJ8 FE4 FE4 FE FE 0 0 N N N N N N -22.404 -18.681 -12.477 FE4 BJ8 13 -BJ8 FE5 FE5 FE FE 0 0 N N N N N N -15.857 -20.330 -13.058 FE5 BJ8 14 -BJ8 FE6 FE6 FE FE 0 0 N N N N N N -15.116 -19.457 -10.578 FE6 BJ8 15 -BJ8 FE7 FE7 FE FE 0 0 N N N N N N -14.949 -22.064 -11.253 FE7 BJ8 16 -BJ8 FE8 FE8 FE FE 0 0 N N N N N N -17.423 -20.937 -10.931 FE8 BJ8 17 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +BJ8 S1 S S -2.00 -24.204 -19.715 -13.562 +BJ8 S2 S S -2.00 -20.493 -19.701 -13.380 +BJ8 S3 S S -2.00 -22.501 -19.282 -10.283 +BJ8 S4 S S -2.00 -22.413 -22.578 -12.013 +BJ8 S5 S S -2.00 -15.808 -21.275 -9.231 +BJ8 S6 S S -2.00 -16.775 -22.416 -12.640 +BJ8 S7 S S -2.00 -17.089 -18.830 -11.723 +BJ8 S8 S S -2.00 -13.724 -20.342 -12.163 +BJ8 S9 S S -2.00 -19.394 -21.330 -10.228 +BJ8 FE1 FE FE 0.00 -21.200 -20.722 -11.479 +BJ8 FE2 FE FE 0.00 -23.677 -20.726 -11.599 +BJ8 FE3 FE FE 0.00 -22.340 -21.007 -13.663 +BJ8 FE4 FE FE 0.00 -22.392 -18.813 -12.511 +BJ8 FE5 FE FE 0.00 -15.878 -20.338 -12.911 +BJ8 FE6 FE FE 0.00 -15.228 -19.581 -10.642 +BJ8 FE7 FE FE 0.00 -15.020 -21.970 -11.255 +BJ8 FE8 FE FE 0.00 -17.265 -20.960 -10.956 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -BJ8 S1 FE2 SING N N 1 2.27 0.04 2.27 0.04 -BJ8 S1 FE3 SING N N 2 2.28 0.04 2.28 0.04 -BJ8 S1 FE4 SING N N 3 2.27 0.04 2.27 0.04 -BJ8 S2 FE1 SING N N 4 2.27 0.04 2.27 0.04 -BJ8 S2 FE3 SING N N 5 2.28 0.04 2.28 0.04 -BJ8 S2 FE4 SING N N 6 2.28 0.04 2.28 0.04 -BJ8 S3 FE1 SING N N 7 2.27 0.04 2.27 0.04 -BJ8 S3 FE2 SING N N 8 2.27 0.04 2.27 0.04 -BJ8 S3 FE4 SING N N 9 2.28 0.04 2.28 0.04 -BJ8 S4 FE1 SING N N 10 2.27 0.04 2.27 0.04 -BJ8 S4 FE2 SING N N 11 2.27 0.04 2.27 0.04 -BJ8 S4 FE3 SING N N 12 2.27 0.04 2.27 0.04 -BJ8 S5 FE6 SING N N 13 2.28 0.04 2.28 0.04 -BJ8 S5 FE7 SING N N 14 2.28 0.04 2.28 0.04 -BJ8 S6 FE5 SING N N 15 2.27 0.04 2.27 0.04 -BJ8 S6 FE7 SING N N 16 2.27 0.04 2.27 0.04 -BJ8 S6 FE8 SING N N 17 2.28 0.04 2.28 0.04 -BJ8 S7 FE5 SING N N 18 2.27 0.04 2.27 0.04 -BJ8 S7 FE6 SING N N 19 2.27 0.04 2.27 0.04 -BJ8 S7 FE8 SING N N 20 2.28 0.04 2.28 0.04 -BJ8 S8 FE5 SING N N 21 2.27 0.04 2.27 0.04 -BJ8 S8 FE6 SING N N 22 2.27 0.04 2.27 0.04 -BJ8 S8 FE7 SING N N 23 2.27 0.04 2.27 0.04 -BJ8 S9 FE1 SING N N 24 2.27 0.04 2.27 0.04 -BJ8 S9 FE8 SING N N 25 2.27 0.04 2.27 0.04 -BJ8 S5 FE8 SING N N 26 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -BJ8 InChI InChI 1.03 InChI=1S/8Fe.9S -BJ8 InChIKey InChI 1.03 CSVVAMDLRWBOEA-UHFFFAOYSA-N -BJ8 SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4 -BJ8 SMILES CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2.S3[Fe]S[Fe]3S[Fe]4S[Fe]S4 -BJ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71 -BJ8 SMILES "OpenEye OEToolkits" 2.0.6 S([Fe]12[S]3[Fe]4[S]1[Fe]5[S]4[Fe]3[S]25)[Fe]67[S]8[Fe]9[S]6[Fe]1[S]9[Fe]8[S]71 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -BJ8 'Create component' 2017-10-05 EBI -BJ8 'Initial release' 2018-03-14 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -BJ8 S1 S 3.384 -0.491 1 -BJ8 S2 S 2.257 -0.531 2 -BJ8 S3 S 2.438 1.598 3 -BJ8 S4 S 1.266 -0.338 4 -BJ8 S5 S -2.100 0.922 5 -BJ8 S6 S -2.737 0.141 6 -BJ8 S7 S -0.959 -1.030 7 -BJ8 S8 S -3.239 -0.862 8 -BJ8 S9 S -0.619 1.175 9 -BJ8 FE1 Fe 1.278 0.600 10 -BJ8 FE2 Fe 2.415 0.674 11 -BJ8 FE3 Fe 2.232 -1.480 12 -BJ8 FE4 Fe 3.408 0.455 13 -BJ8 FE5 Fe -2.420 -1.335 14 -BJ8 FE6 Fe -1.757 -0.571 15 -BJ8 FE7 Fe -3.561 0.614 16 -BJ8 FE8 Fe -1.286 0.458 17 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -BJ8 S1 FE2 SINGLE NONE 1 -BJ8 S1 FE3 SINGLE NONE 2 -BJ8 S1 FE4 SINGLE NONE 3 -BJ8 S2 FE1 SINGLE NONE 4 -BJ8 S2 FE3 SINGLE BEGINDASH 5 -BJ8 S2 FE4 SINGLE NONE 6 -BJ8 S3 FE1 SINGLE NONE 7 -BJ8 S3 FE2 SINGLE BEGINDASH 8 -BJ8 S3 FE4 SINGLE NONE 9 -BJ8 S4 FE1 SINGLE NONE 10 -BJ8 S4 FE2 SINGLE BEGINDASH 11 -BJ8 S4 FE3 SINGLE NONE 12 -BJ8 S5 FE6 SINGLE BEGINWEDGE 13 -BJ8 S5 FE7 SINGLE NONE 14 -BJ8 S6 FE5 SINGLE BEGINWEDGE 15 -BJ8 S6 FE7 SINGLE NONE 16 -BJ8 S6 FE8 SINGLE NONE 17 -BJ8 S7 FE5 SINGLE BEGINDASH 18 -BJ8 S7 FE6 SINGLE NONE 19 -BJ8 S7 FE8 SINGLE NONE 20 -BJ8 S8 FE5 SINGLE NONE 21 -BJ8 S8 FE6 SINGLE NONE 22 -BJ8 S8 FE7 SINGLE NONE 23 -BJ8 FE1 S9 SINGLE BEGINWEDGE 24 -BJ8 FE8 S9 SINGLE BEGINDASH 25 -BJ8 S5 FE8 SINGLE NONE 26 - -_pdbe_chem_comp_substructure.comp_id BJ8 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S([Fe@]12[S@@]3[Fe]4[S]5[Fe]3[S@@]1[Fe]5[S@@]42)[Fe@]12[S@@]3[Fe]4[S]5[Fe]3[S@@]1[Fe]5[S@@]42' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8Fe.9S -_pdbe_chem_comp_substructure.substructure_inchikeys CSVVAMDLRWBOEA-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -BJ8 S1 S1 1 -BJ8 S2 S1 1 -BJ8 S3 S1 1 -BJ8 S4 S1 1 -BJ8 S5 S1 1 -BJ8 S6 S1 1 -BJ8 S7 S1 1 -BJ8 S8 S1 1 -BJ8 S9 S1 1 -BJ8 FE1 S1 1 -BJ8 FE2 S1 1 -BJ8 FE3 S1 1 -BJ8 FE4 S1 1 -BJ8 FE5 S1 1 -BJ8 FE6 S1 1 -BJ8 FE7 S1 1 -BJ8 FE8 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id BJ8 -_pdbe_chem_comp_rdkit_properties.exactmw 735.228 -_pdbe_chem_comp_rdkit_properties.amw 735.363 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 2 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 132.607 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 5.814 -_pdbe_chem_comp_rdkit_properties.CrippenMR 68.319 -_pdbe_chem_comp_rdkit_properties.chi0v 22.685 -_pdbe_chem_comp_rdkit_properties.chi1v 46.419 -_pdbe_chem_comp_rdkit_properties.chi2v 363.375 -_pdbe_chem_comp_rdkit_properties.chi3v 363.375 -_pdbe_chem_comp_rdkit_properties.chi4v 838.466 -_pdbe_chem_comp_rdkit_properties.chi0n 6.503 -_pdbe_chem_comp_rdkit_properties.chi1n 3.753 -_pdbe_chem_comp_rdkit_properties.chi2n 2.375 -_pdbe_chem_comp_rdkit_properties.chi3n 2.375 -_pdbe_chem_comp_rdkit_properties.chi4n 1.762 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.306 -_pdbe_chem_comp_rdkit_properties.kappa1 11.901 -_pdbe_chem_comp_rdkit_properties.kappa2 2.987 -_pdbe_chem_comp_rdkit_properties.kappa3 0.719 -_pdbe_chem_comp_rdkit_properties.Phi 2.091 - -_pdbe_chem_comp_external_mappings.comp_id BJ8 -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id BJ8 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +BJ8 S1 FE2 SING 2.27 0.04 2.27 0.04 +BJ8 S1 FE3 SING 2.27 0.04 2.27 0.04 +BJ8 S1 FE4 SING 2.28 0.04 2.28 0.04 +BJ8 S2 FE1 SING 2.27 0.04 2.27 0.04 +BJ8 S2 FE3 SING 2.28 0.04 2.28 0.04 +BJ8 S2 FE4 SING 2.27 0.04 2.27 0.04 +BJ8 S3 FE1 SING 2.28 0.04 2.28 0.04 +BJ8 S3 FE2 SING 2.28 0.04 2.28 0.04 +BJ8 S3 FE4 SING 2.28 0.04 2.28 0.04 +BJ8 S4 FE1 SING 2.28 0.04 2.28 0.04 +BJ8 S4 FE2 SING 2.28 0.04 2.28 0.04 +BJ8 S4 FE3 SING 2.28 0.04 2.28 0.04 +BJ8 S5 FE6 SING 2.28 0.04 2.28 0.04 +BJ8 S5 FE7 SING 2.28 0.04 2.28 0.04 +BJ8 S6 FE5 SING 2.28 0.04 2.28 0.04 +BJ8 S6 FE7 SING 2.28 0.04 2.28 0.04 +BJ8 S6 FE8 SING 2.28 0.04 2.28 0.04 +BJ8 S7 FE5 SING 2.27 0.04 2.27 0.04 +BJ8 S7 FE6 SING 2.28 0.04 2.28 0.04 +BJ8 S7 FE8 SING 2.27 0.04 2.27 0.04 +BJ8 S8 FE5 SING 2.28 0.04 2.28 0.04 +BJ8 S8 FE6 SING 2.27 0.04 2.27 0.04 +BJ8 S8 FE7 SING 2.27 0.04 2.27 0.04 +BJ8 S9 FE1 SING 2.28 0.04 2.28 0.04 +BJ8 S9 FE8 SING 2.28 0.04 2.28 0.04 +BJ8 S5 FE8 SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -BJ8 S1 2.156 -1.334 0.832 ETKDGv3 1 -BJ8 S2 2.153 1.545 -2.517 ETKDGv3 2 -BJ8 S3 2.071 -0.595 -0.055 ETKDGv3 3 -BJ8 S4 1.977 2.607 0.564 ETKDGv3 4 -BJ8 S5 -1.348 -3.105 1.568 ETKDGv3 5 -BJ8 S6 -1.668 0.092 1.002 ETKDGv3 6 -BJ8 S7 -3.091 -2.067 -0.989 ETKDGv3 7 -BJ8 S8 -1.206 3.633 -1.672 ETKDGv3 8 -BJ8 S9 -0.524 -0.310 -2.056 ETKDGv3 9 -BJ8 FE1 0.737 1.160 -0.737 ETKDGv3 10 -BJ8 FE2 2.998 -0.807 1.571 ETKDGv3 11 -BJ8 FE3 3.624 1.722 0.655 ETKDGv3 12 -BJ8 FE4 4.707 -0.465 -0.571 ETKDGv3 13 -BJ8 FE5 -4.685 0.472 -0.632 ETKDGv3 14 -BJ8 FE6 -3.880 -1.656 0.852 ETKDGv3 15 -BJ8 FE7 -3.079 0.825 1.491 ETKDGv3 16 -BJ8 FE8 -0.940 -1.719 -0.230 ETKDGv3 17 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +BJ8 acedrg 302 'dictionary generator' +BJ8 'acedrg_database' 12 'data source' +BJ8 rdkit 2019.09.1 'Chemoinformatics tool' +BJ8 servalcat 0.4.92 'optimization tool' +BJ8 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -343,10 +121,3 @@ BJ8 S6 FE8 S5 109.495 7.609 BJ8 S7 FE8 S9 109.495 7.609 BJ8 S7 FE8 S5 109.495 7.609 BJ8 S9 FE8 S5 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BJ8 servalcat 0.4.62 'optimization tool' diff --git a/c/C1O.cif b/c/C1O.cif index b30a6eea19..2f278ca7cd 100644 --- a/c/C1O.cif +++ b/c/C1O.cif @@ -16,11 +16,11 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -C1O CU4 CU CU 0.00 34.6500 11.7360 57.0420 -C1O O3 O O -2.00 33.2390 11.9450 58.4830 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +C1O CU4 CU CU 0.00 34.675 11.381 57.018 +C1O O3 O O -2.00 33.214 12.300 58.507 loop_ _chem_comp_bond.comp_id @@ -38,8 +38,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -C1O acedrg 300 'dictionary generator' +C1O acedrg 302 'dictionary generator' C1O 'acedrg_database' 12 'data source' C1O rdkit 2019.09.1 'Chemoinformatics tool' -C1O metalCoord 0.1.47 'metal coordination analysis' -C1O servalcat 0.4.88 'optimization tool' +C1O metalCoord 0.1.51 'metal coordination analysis' +C1O servalcat 0.4.92 'optimization tool' diff --git a/c/C2C.cif b/c/C2C.cif index 1f6714d5ff..7a2fb98feb 100644 --- a/c/C2C.cif +++ b/c/C2C.cif @@ -7,195 +7,41 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2C C2C c2c NON-POLYMER 1 1 '.' +C2C C2C "CU-CL-CU LINKAGE" NON-POLYMER 1 0 . data_comp_C2C -_chem_comp.id C2C -_chem_comp.name "CU-CL-CU LINKAGE" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cl Cu2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2002-11-21 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 162.545 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code C2C -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1N68 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -C2C CU2 CU2 CU CU 0 0 N N N N N N 18.027 11.010 38.764 CU2 C2C 1 -C2C CL CL CL CL 0 0 N N N N N N 16.112 9.795 38.318 CL C2C 2 -C2C CU3 CU3 CU CU 0 0 N N N N N N 14.103 8.474 37.659 CU3 C2C 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +C2C CU2 CU CU 0.00 17.986 10.945 38.586 +C2C CL CL CL -1.00 16.094 9.765 38.219 +C2C CU3 CU CU 0.00 14.183 8.597 37.917 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -C2C CU2 CL SING N N 1 2.26 0.04 2.26 0.04 -C2C CL CU3 SING N N 2 2.26 0.04 2.26 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -C2C InChI InChI 1.06 InChI=1S/ClH.2Cu/h1H;; -C2C InChIKey InChI 1.06 XYAVAGPUXSMZBF-UHFFFAOYSA-N -C2C SMILES_CANONICAL CACTVS 3.385 "[Cu][Cl][Cu]" -C2C SMILES CACTVS 3.385 "[Cu][Cl][Cu]" -C2C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 Cl([Cu])[Cu] -C2C SMILES "OpenEye OEToolkits" 2.0.7 Cl([Cu])[Cu] - -_pdbx_chem_comp_identifier.comp_id C2C -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 2.0.7 -_pdbx_chem_comp_identifier.identifier (cuprio-$l^{2}-chloranyl)copper - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -C2C 'Create component' 2002-11-21 RCSB -C2C 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -C2C CU2 Cu 4.500 0.000 1 -C2C CL Cl 4.500 3.750 2 -C2C CU3 Cu 1.500 1.875 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -C2C CU2 CL SINGLE NONE 1 -C2C CL CU3 SINGLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id C2C -_pdbe_chem_comp_rdkit_properties.exactmw 160.828 -_pdbe_chem_comp_rdkit_properties.amw 162.545 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 38.160 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.005 -_pdbe_chem_comp_rdkit_properties.CrippenMR 0 -_pdbe_chem_comp_rdkit_properties.chi0v 3.620 -_pdbe_chem_comp_rdkit_properties.chi1v 2.819 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 0.981 -_pdbe_chem_comp_rdkit_properties.chi1n 0.228 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.329 -_pdbe_chem_comp_rdkit_properties.kappa1 4.329 -_pdbe_chem_comp_rdkit_properties.kappa2 3.329 -_pdbe_chem_comp_rdkit_properties.kappa3 3.329 -_pdbe_chem_comp_rdkit_properties.Phi 4.804 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -C2C UniChem PDBe C2C -C2C UniChem SureChEMBL SCHEMBL2577038 - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -C2C CU2 -1.452 -0.099 -0.000 ETKDGv3 1 -C2C CL -0.222 0.163 -0.000 ETKDGv3 2 -C2C CU3 1.675 -0.064 0.000 ETKDGv3 3 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C2C servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +C2C CU2 CL SING 2.26 0.04 2.26 0.04 +C2C CL CU3 SING 2.26 0.04 2.26 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C2C acedrg 302 'dictionary generator' +C2C 'acedrg_database' 12 'data source' +C2C rdkit 2019.09.1 'Chemoinformatics tool' +C2C servalcat 0.4.92 'optimization tool' +C2C metalCoord 0.1.51 'metal coordination analysis' diff --git a/c/C2O.cif b/c/C2O.cif index cd26a4d27a..c16addc9cd 100644 --- a/c/C2O.cif +++ b/c/C2O.cif @@ -7,205 +7,41 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -C2O C2O c2o NON-POLYMER 1 1 '.' +C2O C2O "CU-O-CU LINKAGE" NON-POLYMER 1 0 . data_comp_C2O -_chem_comp.id C2O -_chem_comp.name "CU-O-CU LINKAGE" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cu2 O" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 143.091 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code C2O -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1AOZ -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -C2O CU2 CU2 CU CU 0 0 N N N N N N 38.272 12.716 55.936 CU2 C2O 1 -C2O CU3 CU3 CU CU 0 0 N N N N N N 35.732 11.412 53.525 CU3 C2O 2 -C2O O1 O1 O O 0 1 N N N N N N 37.497 12.002 54.240 O1 C2O 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +C2O CU2 CU CU 0.00 38.306 12.753 55.951 +C2O CU3 CU CU 0.00 35.716 11.364 53.486 +C2O O1 O O -2.00 37.505 12.000 54.233 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -C2O CU2 O1 SING N N 1 2.18 0.24 2.18 0.24 -C2O CU3 O1 SING N N 2 0.00 0.00 0.00 0.00 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -C2O SMILES_CANONICAL CACTVS 3.341 "[Cu]O[Cu]" -C2O SMILES CACTVS 3.341 "[Cu]O[Cu]" -C2O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O([Cu])[Cu] -C2O SMILES "OpenEye OEToolkits" 1.5.0 O([Cu])[Cu] -C2O InChI InChI 1.03 InChI=1S/2Cu.O -C2O InChIKey InChI 1.03 BERDEBHAJNAUOM-UHFFFAOYSA-N - -_pdbx_chem_comp_identifier.comp_id C2O -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.5.0 -_pdbx_chem_comp_identifier.identifier cupriooxycopper - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -C2O 'Create component' 1999-07-08 RCSB -C2O 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -C2O CU2 Cu 4.299 -0.375 1 -C2O CU3 Cu 5.598 0.375 2 -C2O O1 O 3.000 0.375 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -C2O CU2 O1 SINGLE NONE 1 -C2O CU3 O1 SINGLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id C2O -_pdbe_chem_comp_rdkit_properties.exactmw 141.854 -_pdbe_chem_comp_rdkit_properties.amw 143.091 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 36.013 -_pdbe_chem_comp_rdkit_properties.tpsa 9.230 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.073 -_pdbe_chem_comp_rdkit_properties.CrippenMR 1.085 -_pdbe_chem_comp_rdkit_properties.chi0v 2.895 -_pdbe_chem_comp_rdkit_properties.chi1v 1.015 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.011 -_pdbe_chem_comp_rdkit_properties.chi1n 0.246 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.999 -_pdbe_chem_comp_rdkit_properties.kappa1 3.999 -_pdbe_chem_comp_rdkit_properties.kappa2 2.999 -_pdbe_chem_comp_rdkit_properties.kappa3 2.999 -_pdbe_chem_comp_rdkit_properties.Phi 3.998 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -C2O UniChem PDBe C2O -C2O UniChem eMolecules 480295 -C2O UniChem SureChEMBL SCHEMBL2711 -C2O UniChem 'PubChem TPHARMA' 16901872 -C2O UniChem ACTor 1317-39-1 -C2O UniChem Nikkaji J95.201J -C2O UniChem 'EPA CompTox Dashboard' DTXSID0034489 -C2O UniChem BRENDA 152021 -C2O UniChem ChemicalBook CB51451725 -C2O UniChem PubChem 73431504 -C2O UniChem PubChem 154098674 -C2O UniChem PubChem 18346908 - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -C2O CU2 1.656 -0.260 0.000 ETKDGv3 1 -C2O CU3 -1.166 -0.829 -0.000 ETKDGv3 2 -C2O O1 -0.491 1.089 -0.000 ETKDGv3 3 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C2O servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +C2O CU2 O1 SING 2.04 0.21 2.04 0.21 +C2O CU3 O1 SING 2.04 0.21 2.04 0.21 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +C2O acedrg 302 'dictionary generator' +C2O 'acedrg_database' 12 'data source' +C2O rdkit 2019.09.1 'Chemoinformatics tool' +C2O servalcat 0.4.92 'optimization tool' +C2O metalCoord 0.1.51 'metal coordination analysis' diff --git a/c/CFM.cif b/c/CFM.cif index 6d6c624d9e..1154da5816 100644 --- a/c/CFM.cif +++ b/c/CFM.cif @@ -7,303 +7,80 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFM CFM cfm NON-POLYMER 1 1 '.' +CFM CFM "FE-MO-S CLUSTER" NON-POLYMER 9 0 . data_comp_CFM -_chem_comp.id CFM -_chem_comp.name "FE-MO-S CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe7 Mo S9" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 775.440 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CFM -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1QH8 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CFM FE1 FE1 FE FE 0 0 N N N N N N 98.001 -26.535 45.807 FE1 CFM 1 -CFM FE2 FE2 FE FE 0 0 N N N N N N 98.030 -25.022 43.664 FE2 CFM 2 -CFM FE3 FE3 FE FE 0 0 N N N N N N 95.894 -25.046 45.327 FE3 CFM 3 -CFM FE4 FE4 FE FE 0 0 N N N N N N 96.413 -27.180 43.799 FE4 CFM 4 -CFM FE5 FE5 FE FE 0 0 N N N N N N 94.937 -26.169 41.906 FE5 CFM 5 -CFM FE6 FE6 FE FE 0 0 N N N N N N 96.511 -24.014 41.831 FE6 CFM 6 -CFM FE7 FE7 FE FE 0 0 N N N N N N 94.420 -24.066 43.420 FE7 CFM 7 -CFM MO1 MO1 MO MO 0 0 N N N N N N 94.034 -23.875 40.793 MO1 CFM 8 -CFM S1A S1A S S 0 1 N N N N N N 98.674 -27.188 43.732 S1A CFM 9 -CFM S4A S4A S S 0 1 N N N N N N 95.858 -27.131 46.008 S4A CFM 10 -CFM S3A S3A S S 0 1 N N N N N N 95.286 -28.364 42.276 S3A CFM 11 -CFM S2A S2A S S 0 1 N N N N N N 97.943 -24.367 45.730 S2A CFM 12 -CFM S1B S1B S S 0 1 N N N N N N 95.779 -25.238 40.017 S1B CFM 13 -CFM S2B S2B S S 0 1 N N N N N N 98.609 -23.670 42.057 S2B CFM 14 -CFM S3B S3B S S 0 1 N N N N N N 95.088 -22.325 42.191 S3B CFM 15 -CFM S4B S4B S S 0 1 N N N N N N 92.941 -25.242 42.314 S4B CFM 16 -CFM S5 S5 S S 0 1 N N N N N N 94.112 -23.751 45.541 S5 CFM 17 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CFM FE1 FE FE 0.00 97.857 -26.492 45.592 +CFM FE2 FE FE 0.00 98.383 -25.110 43.869 +CFM FE3 FE FE 0.00 96.039 -25.146 45.732 +CFM FE4 FE FE 0.00 96.599 -27.514 44.001 +CFM FE5 FE FE 0.00 94.821 -26.243 41.777 +CFM FE6 FE FE 0.00 96.556 -23.922 41.658 +CFM FE7 FE FE 0.00 94.279 -23.952 43.452 +CFM MO1 MO MO 0.00 93.872 -23.783 40.597 +CFM S1A S S -2.00 98.856 -27.336 43.706 +CFM S4A S S -2.00 95.813 -27.379 46.140 +CFM S3A S S -2.00 95.277 -28.460 42.331 +CFM S2A S S -2.00 98.126 -24.253 45.968 +CFM S1B S S -2.00 95.847 -25.289 40.010 +CFM S2B S S -2.00 98.836 -23.689 42.078 +CFM S3B S S -2.00 95.131 -22.267 42.219 +CFM S4B S S -2.00 92.851 -25.317 42.364 +CFM S5 S S -2.00 94.167 -23.759 45.771 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CFM FE1 S1A SING N N 1 2.28 0.04 2.28 0.04 -CFM FE1 S4A SING N N 2 2.27 0.04 2.27 0.04 -CFM FE1 S2A SING N N 3 2.27 0.04 2.27 0.04 -CFM FE2 S1A SING N N 4 2.33 0.1 2.33 0.1 -CFM FE2 S2A SING N N 5 2.33 0.1 2.33 0.1 -CFM FE2 S2B SING N N 6 2.33 0.1 2.33 0.1 -CFM FE3 S4A SING N N 7 2.33 0.1 2.33 0.1 -CFM FE3 S2A SING N N 8 2.33 0.1 2.33 0.1 -CFM FE3 S5 SING N N 9 2.33 0.1 2.33 0.1 -CFM FE4 S1A SING N N 10 2.33 0.1 2.33 0.1 -CFM FE4 S4A SING N N 11 2.33 0.1 2.33 0.1 -CFM FE4 S3A SING N N 12 2.33 0.1 2.33 0.1 -CFM FE5 S3A SING N N 13 2.33 0.1 2.33 0.1 -CFM FE5 S1B SING N N 14 2.33 0.1 2.33 0.1 -CFM FE5 S4B SING N N 15 2.33 0.1 2.33 0.1 -CFM FE6 S1B SING N N 16 2.33 0.1 2.33 0.1 -CFM FE6 S2B SING N N 17 2.33 0.1 2.33 0.1 -CFM FE6 S3B SING N N 18 2.33 0.1 2.33 0.1 -CFM FE7 S3B SING N N 19 2.33 0.1 2.33 0.1 -CFM FE7 S4B SING N N 20 2.33 0.1 2.33 0.1 -CFM FE7 S5 SING N N 21 2.33 0.1 2.33 0.1 -CFM MO1 S1B SING N N 22 2.42 0.1 2.42 0.1 -CFM MO1 S3B SING N N 23 2.42 0.1 2.42 0.1 -CFM MO1 S4B SING N N 24 2.42 0.1 2.42 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CFM InChI InChI 1.06 InChI=1S/7Fe.Mo.9S -CFM InChIKey InChI 1.06 UZRXIPMKRKMLQF-UHFFFAOYSA-N -CFM SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2 -CFM SMILES CACTVS 3.385 S1[Fe]S[Fe]S[Mo]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2 -CFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Mo]6[S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48 -CFM SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2[S]3[Fe]4S[Fe]5[S]6[Fe]1[S]7[Mo]6[S]5[Fe]7S[Fe]8[S]2[Fe]3[S]48 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CFM 'Create component' 1999-07-08 RCSB -CFM 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CFM FE1 Fe 1.946 -2.029 1 -CFM FE2 Fe 1.779 -0.053 2 -CFM FE3 Fe 0.559 -0.867 3 -CFM FE4 Fe -0.023 -2.372 4 -CFM FE5 Fe -2.080 0.476 5 -CFM FE6 Fe 0.479 1.889 6 -CFM FE7 Fe -0.988 0.836 7 -CFM MO1 Mo -2.079 1.641 8 -CFM S1A S 2.200 -1.109 9 -CFM S4A S 0.614 -2.578 10 -CFM S3A S -1.861 -1.325 11 -CFM S2A S 1.063 -0.750 12 -CFM S1B S -0.258 2.439 13 -CFM S2B S 1.654 1.183 14 -CFM S3B S -0.877 1.887 15 -CFM S4B S -1.818 0.887 16 -CFM S5 S -0.311 -0.156 17 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CFM S1A FE1 SINGLE BEGINWEDGE 1 -CFM S4A FE1 SINGLE BEGINDASH 2 -CFM S2A FE1 SINGLE BEGINDASH 3 -CFM FE2 S1A SINGLE NONE 4 -CFM FE2 S2A SINGLE NONE 5 -CFM FE2 S2B SINGLE NONE 6 -CFM FE3 S4A SINGLE NONE 7 -CFM FE3 S2A SINGLE NONE 8 -CFM FE3 S5 SINGLE NONE 9 -CFM FE4 S1A SINGLE NONE 10 -CFM FE4 S4A SINGLE NONE 11 -CFM FE4 S3A SINGLE NONE 12 -CFM FE5 S3A SINGLE NONE 13 -CFM S1B FE5 SINGLE BEGINDASH 14 -CFM S4B FE5 SINGLE BEGINDASH 15 -CFM FE6 S1B SINGLE NONE 16 -CFM FE6 S2B SINGLE NONE 17 -CFM S3B FE6 SINGLE BEGINDASH 18 -CFM FE7 S3B SINGLE NONE 19 -CFM FE7 S4B SINGLE NONE 20 -CFM FE7 S5 SINGLE NONE 21 -CFM MO1 S1B SINGLE NONE 22 -CFM MO1 S3B SINGLE NONE 23 -CFM MO1 S4B SINGLE NONE 24 - -_pdbe_chem_comp_substructure.comp_id CFM -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S1[Fe]2[S@]3[Fe]4S[Fe]5[S@]6[Fe]1[S@]1[Fe](S[Fe]7[S@]4[Fe]3[S@@]27)[S@@]5[Mo]61' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/7Fe.Mo.9S -_pdbe_chem_comp_substructure.substructure_inchikeys UZRXIPMKRKMLQF-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -CFM FE1 S1 1 -CFM FE2 S1 1 -CFM FE3 S1 1 -CFM FE4 S1 1 -CFM FE5 S1 1 -CFM FE6 S1 1 -CFM FE7 S1 1 -CFM MO1 S1 1 -CFM S1A S1 1 -CFM S4A S1 1 -CFM S3A S1 1 -CFM S2A S1 1 -CFM S1B S1 1 -CFM S2B S1 1 -CFM S3B S1 1 -CFM S4B S1 1 -CFM S5 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id CFM -_pdbe_chem_comp_rdkit_properties.exactmw 777.199 -_pdbe_chem_comp_rdkit_properties.amw 775.458 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 9 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 9 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 9 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 6 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 142.452 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 5.814 -_pdbe_chem_comp_rdkit_properties.CrippenMR 68.319 -_pdbe_chem_comp_rdkit_properties.chi0v 23.642 -_pdbe_chem_comp_rdkit_properties.chi1v 46.367 -_pdbe_chem_comp_rdkit_properties.chi2v 317.998 -_pdbe_chem_comp_rdkit_properties.chi3v 317.998 -_pdbe_chem_comp_rdkit_properties.chi4v 695.525 -_pdbe_chem_comp_rdkit_properties.chi0n 6.557 -_pdbe_chem_comp_rdkit_properties.chi1n 3.531 -_pdbe_chem_comp_rdkit_properties.chi2n 1.827 -_pdbe_chem_comp_rdkit_properties.chi3n 1.827 -_pdbe_chem_comp_rdkit_properties.chi4n 1.237 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.475 -_pdbe_chem_comp_rdkit_properties.kappa1 13.614 -_pdbe_chem_comp_rdkit_properties.kappa2 4.306 -_pdbe_chem_comp_rdkit_properties.kappa3 1.294 -_pdbe_chem_comp_rdkit_properties.Phi 3.449 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -CFM UniChem PDBe CFM -CFM UniChem ChEBI 48796 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CFM FE1 S1A SING 2.28 0.04 2.28 0.04 +CFM FE1 S4A SING 2.28 0.04 2.28 0.04 +CFM FE1 S2A SING 2.27 0.04 2.27 0.04 +CFM FE2 S1A SING 2.33 0.1 2.33 0.1 +CFM FE2 S2A SING 2.33 0.1 2.33 0.1 +CFM FE2 S2B SING 2.33 0.1 2.33 0.1 +CFM FE3 S4A SING 2.33 0.1 2.33 0.1 +CFM FE3 S2A SING 2.33 0.1 2.33 0.1 +CFM FE3 S5 SING 2.33 0.1 2.33 0.1 +CFM FE4 S1A SING 2.33 0.1 2.33 0.1 +CFM FE4 S4A SING 2.33 0.1 2.33 0.1 +CFM FE4 S3A SING 2.33 0.1 2.33 0.1 +CFM FE5 S3A SING 2.33 0.1 2.33 0.1 +CFM FE5 S1B SING 2.33 0.1 2.33 0.1 +CFM FE5 S4B SING 2.33 0.1 2.33 0.1 +CFM FE6 S1B SING 2.33 0.1 2.33 0.1 +CFM FE6 S2B SING 2.33 0.1 2.33 0.1 +CFM FE6 S3B SING 2.33 0.1 2.33 0.1 +CFM FE7 S3B SING 2.33 0.1 2.33 0.1 +CFM FE7 S4B SING 2.33 0.1 2.33 0.1 +CFM FE7 S5 SING 2.33 0.1 2.33 0.1 +CFM MO1 S1B SING 2.42 0.1 2.42 0.1 +CFM MO1 S3B SING 2.42 0.1 2.42 0.1 +CFM MO1 S4B SING 2.42 0.1 2.42 0.1 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -CFM FE1 3.333 -0.372 -0.032 ETKDGv3 1 -CFM FE2 0.869 -1.417 -0.378 ETKDGv3 2 -CFM FE3 1.581 1.637 -0.541 ETKDGv3 3 -CFM FE4 1.923 0.129 2.195 ETKDGv3 4 -CFM FE5 -1.089 0.022 1.436 ETKDGv3 5 -CFM FE6 -2.204 -1.852 -0.873 ETKDGv3 6 -CFM FE7 -1.344 1.112 -1.534 ETKDGv3 7 -CFM MO1 -2.241 0.243 0.401 ETKDGv3 8 -CFM S1A 1.835 -0.409 0.250 ETKDGv3 9 -CFM S4A 1.830 -0.285 0.134 ETKDGv3 10 -CFM S3A -0.109 2.967 1.151 ETKDGv3 11 -CFM S2A 1.801 -0.396 0.097 ETKDGv3 12 -CFM S1B -1.735 -2.098 0.847 ETKDGv3 13 -CFM S2B -1.169 -2.719 -0.858 ETKDGv3 14 -CFM S3B -1.495 0.819 -1.847 ETKDGv3 15 -CFM S4B -1.093 1.649 2.027 ETKDGv3 16 -CFM S5 -0.693 0.970 -2.475 ETKDGv3 17 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFM acedrg 302 'dictionary generator' +CFM 'acedrg_database' 12 'data source' +CFM rdkit 2019.09.1 'Chemoinformatics tool' +CFM servalcat 0.4.92 'optimization tool' +CFM metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -319,14 +96,14 @@ CFM S2B FE2 S1A 120.001 5.0 CFM S2B FE2 S2A 120.001 5.0 CFM S1A FE2 S2A 119.999 5.0 CFM S2A FE3 S5 120.001 5.0 -CFM S2A FE3 S4A 119.999 5.0 -CFM S5 FE3 S4A 120.001 5.0 -CFM S1A FE4 S3A 120.001 5.0 -CFM S1A FE4 S4A 119.999 5.0 +CFM S2A FE3 S4A 120.001 5.0 +CFM S5 FE3 S4A 119.999 5.0 +CFM S1A FE4 S3A 119.999 5.0 +CFM S1A FE4 S4A 120.001 5.0 CFM S3A FE4 S4A 120.001 5.0 -CFM S1B FE5 S3A 119.999 5.0 CFM S1B FE5 S4B 120.001 5.0 -CFM S3A FE5 S4B 120.001 5.0 +CFM S1B FE5 S3A 119.999 5.0 +CFM S4B FE5 S3A 120.001 5.0 CFM S3B FE6 S1B 120.001 5.0 CFM S3B FE6 S2B 120.001 5.0 CFM S1B FE6 S2B 119.999 5.0 @@ -336,10 +113,3 @@ CFM S4B FE7 S5 120.001 5.0 CFM S3B MO1 S1B 90.0 5.0 CFM S3B MO1 S4B 90.0 5.0 CFM S1B MO1 S4B 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CFM servalcat 0.4.62 'optimization tool' diff --git a/c/CFO.cif b/c/CFO.cif index 3798b79f1c..27d7f73a04 100644 --- a/c/CFO.cif +++ b/c/CFO.cif @@ -7,196 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CFO CFO cfo NON-POLYMER 1 1 '.' +CFO CFO "CHLORO DIIRON-OXO MOIETY" NON-POLYMER 2 0 . data_comp_CFO -_chem_comp.id CFO -_chem_comp.name "CHLORO DIIRON-OXO MOIETY" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cl Fe2 O" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 163.142 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CFO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1A7D -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CFO CL CL CL CL 0 0 N N N N N N 18.788 48.107 13.072 CL CFO 1 -CFO FE2 FE2 FE FE 0 0 N N N N N N 19.557 45.982 13.828 FE2 CFO 2 -CFO O O O O 0 1 N N N N N N 21.137 46.180 12.994 O CFO 3 -CFO FE1 FE1 FE FE 0 0 N N N N N N 21.925 45.040 11.833 FE1 CFO 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CFO CL CL CL -1.00 18.792 48.086 13.151 +CFO FE2 FE FE 0.00 19.552 46.010 13.750 +CFO O O O -2.00 21.143 46.171 12.992 +CFO FE1 FE FE 0.00 21.919 45.044 11.837 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CFO CL FE2 SING N N 1 2.23 0.05 2.23 0.05 -CFO FE2 O SING N N 2 1.89 0.02 1.89 0.02 -CFO O FE1 SING N N 3 1.99 0.13 1.99 0.13 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CFO SMILES_CANONICAL CACTVS 3.341 Cl[Fe]O[Fe] -CFO SMILES CACTVS 3.341 Cl[Fe]O[Fe] -CFO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O([Fe])[Fe]Cl -CFO SMILES "OpenEye OEToolkits" 1.5.0 O([Fe])[Fe]Cl -CFO InChI InChI 1.03 InChI=1S/ClH.2Fe.O/h1H;;;/q;;+1;/p-1 -CFO InChIKey InChI 1.03 KBTPJIQAZMMQJH-UHFFFAOYSA-M - -_pdbx_chem_comp_identifier.comp_id CFO -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.5.0 -_pdbx_chem_comp_identifier.identifier chloro-ferriooxy-iron - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CFO 'Create component' 1999-07-08 RCSB -CFO 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CFO CL Cl 1.949 0.373 1 -CFO FE2 Fe 0.649 -0.376 2 -CFO O O -0.649 0.376 3 -CFO FE1 Fe -1.949 -0.373 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CFO CL FE2 SINGLE NONE 1 -CFO FE2 O SINGLE NONE 2 -CFO O FE1 SINGLE NONE 3 - -_pdbe_chem_comp_rdkit_properties.comp_id CFO -_pdbe_chem_comp_rdkit_properties.exactmw 162.834 -_pdbe_chem_comp_rdkit_properties.amw 163.142 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 1 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 43.890 -_pdbe_chem_comp_rdkit_properties.tpsa 9.230 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.616 -_pdbe_chem_comp_rdkit_properties.CrippenMR 6.938 -_pdbe_chem_comp_rdkit_properties.chi0v 4.458 -_pdbe_chem_comp_rdkit_properties.chi1v 2.843 -_pdbe_chem_comp_rdkit_properties.chi2v 0.984 -_pdbe_chem_comp_rdkit_properties.chi3v 0.984 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.493 -_pdbe_chem_comp_rdkit_properties.chi1n 0.422 -_pdbe_chem_comp_rdkit_properties.chi2n 0.019 -_pdbe_chem_comp_rdkit_properties.chi3n 0.019 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.289 -_pdbe_chem_comp_rdkit_properties.kappa1 5.289 -_pdbe_chem_comp_rdkit_properties.kappa2 4.289 -_pdbe_chem_comp_rdkit_properties.kappa3 3.289 -_pdbe_chem_comp_rdkit_properties.Phi 5.671 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -CFO UniChem PDBe CFO -CFO UniChem SureChEMBL SCHEMBL9841141 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CFO CL FE2 SING 2.29 0.02 2.29 0.02 +CFO FE2 O SING 1.77 0.05 1.77 0.05 +CFO O FE1 SING 1.79 0.01 1.79 0.01 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -CFO CL 1.585 -0.412 -0.298 ETKDGv3 1 -CFO FE2 0.795 1.115 0.266 ETKDGv3 2 -CFO O -0.649 -0.993 0.400 ETKDGv3 3 -CFO FE1 -1.731 0.290 -0.368 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFO acedrg 302 'dictionary generator' +CFO 'acedrg_database' 12 'data source' +CFO rdkit 2019.09.1 'Chemoinformatics tool' +CFO servalcat 0.4.92 'optimization tool' +CFO metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -205,11 +55,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFO CL FE2 O 108.452 2.604 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CFO servalcat 0.4.62 'optimization tool' +CFO O FE2 CL 95.96 3.473 diff --git a/c/CLF.cif b/c/CLF.cif index 576e83309f..60ed65b763 100644 --- a/c/CLF.cif +++ b/c/CLF.cif @@ -7,295 +7,78 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CLF CLF clf NON-POLYMER 1 1 '.' +CLF CLF "FE(8)-S(7) CLUSTER" NON-POLYMER 7 0 . data_comp_CLF -_chem_comp.id CLF -_chem_comp.name "FE(8)-S(7) CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe8 S7" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 671.215 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CLF -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1QGU -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CLF FE1 FE1 FE FE 0 0 N N N N N N 104.798 -12.323 32.528 FE1 CLF 1 -CLF FE2 FE2 FE FE 0 0 N N N N N N 102.595 -12.949 31.542 FE2 CLF 2 -CLF FE3 FE3 FE FE 0 0 N N N N N N 103.157 -14.014 34.020 FE3 CLF 3 -CLF FE4 FE4 FE FE 0 0 N N N N N N 102.697 -11.421 33.595 FE4 CLF 4 -CLF S1 S1 S S 0 1 N N N N N N 103.469 -10.618 31.479 S1 CLF 5 -CLF S2A S2A S S 0 1 N N N N N N 104.222 -14.506 32.015 S2A CLF 6 -CLF S4A S4A S S 0 1 N N N N N N 101.183 -13.094 33.318 S4A CLF 7 -CLF S3A S3A S S 0 1 N N N N N N 104.453 -12.163 34.766 S3A CLF 8 -CLF FE5 FE5 FE FE 0 0 N N N N N N 101.387 -9.448 31.907 FE5 CLF 9 -CLF FE6 FE6 FE FE 0 0 N N N N N N 102.971 -8.599 30.085 FE6 CLF 10 -CLF FE7 FE7 FE FE 0 0 N N N N N N 100.182 -8.502 29.545 FE7 CLF 11 -CLF FE8 FE8 FE FE 0 0 N N N N N N 101.626 -10.807 29.823 FE8 CLF 12 -CLF S2B S2B S S 0 1 N N N N N N 101.403 -7.261 31.140 S2B CLF 13 -CLF S3B S3B S S 0 1 N N N N N N 101.870 -9.190 28.086 S3B CLF 14 -CLF S4B S4B S S 0 1 N N N N N N 99.672 -10.434 30.829 S4B CLF 15 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CLF FE1 FE FE 0.00 104.691 -12.166 32.481 +CLF FE2 FE FE 0.00 102.484 -12.843 31.578 +CLF FE3 FE FE 0.00 103.249 -13.711 33.770 +CLF FE4 FE FE 0.00 102.608 -11.329 33.532 +CLF S1 S S -2.00 103.277 -10.709 31.442 +CLF S2A S S -2.00 104.231 -14.292 31.796 +CLF S4A S S -2.00 101.110 -13.027 33.376 +CLF S3A S S -2.00 104.420 -12.020 34.730 +CLF FE5 FE FE 0.00 101.393 -9.535 31.916 +CLF FE6 FE FE 0.00 103.007 -8.837 30.169 +CLF FE7 FE FE 0.00 100.575 -8.665 29.744 +CLF FE8 FE FE 0.00 101.656 -10.892 29.864 +CLF S2B S S -2.00 101.662 -7.369 31.258 +CLF S3B S S -2.00 102.056 -9.410 28.178 +CLF S4B S S -2.00 99.626 -10.448 30.802 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CLF FE1 S1 SING N N 1 2.27 0.04 2.27 0.04 -CLF FE1 S2A SING N N 2 2.27 0.04 2.27 0.04 -CLF FE1 S3A SING N N 3 2.27 0.04 2.27 0.04 -CLF FE2 S1 SING N N 4 2.27 0.04 2.27 0.04 -CLF FE2 S2A SING N N 5 2.28 0.04 2.28 0.04 -CLF FE2 S4A SING N N 6 2.27 0.04 2.27 0.04 -CLF FE3 S2A SING N N 7 2.27 0.04 2.27 0.04 -CLF FE3 S4A SING N N 8 2.27 0.04 2.27 0.04 -CLF FE3 S3A SING N N 9 2.27 0.04 2.27 0.04 -CLF FE4 S1 SING N N 10 2.28 0.04 2.28 0.04 -CLF FE4 S4A SING N N 11 2.28 0.04 2.28 0.04 -CLF FE4 S3A SING N N 12 2.27 0.04 2.27 0.04 -CLF S1 FE5 SING N N 13 2.27 0.04 2.27 0.04 -CLF S1 FE6 SING N N 14 2.28 0.04 2.28 0.04 -CLF S1 FE8 SING N N 15 2.27 0.04 2.27 0.04 -CLF FE5 S2B SING N N 16 2.28 0.04 2.28 0.04 -CLF FE5 S4B SING N N 17 2.28 0.04 2.28 0.04 -CLF FE6 S2B SING N N 18 2.28 0.04 2.28 0.04 -CLF FE6 S3B SING N N 19 2.28 0.04 2.28 0.04 -CLF FE7 S2B SING N N 20 2.27 0.04 2.27 0.04 -CLF FE7 S3B SING N N 21 2.27 0.04 2.27 0.04 -CLF FE7 S4B SING N N 22 2.28 0.04 2.28 0.04 -CLF FE8 S3B SING N N 23 2.27 0.04 2.27 0.04 -CLF FE8 S4B SING N N 24 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CLF InChI InChI 1.06 InChI=1S/8Fe.7S -CLF InChIKey InChI 1.06 JKVMXLBGZBULKV-UHFFFAOYSA-N -CLF SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4 -CLF SMILES CACTVS 3.385 S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4 -CLF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71" -CLF SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CLF 'Create component' 1999-07-08 RCSB -CLF 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CLF FE1 Fe 0.000 0.000 1 -CLF FE2 Fe 1.894 0.638 2 -CLF FE3 Fe 0.394 2.138 3 -CLF FE4 Fe 1.500 1.500 4 -CLF S1 S 1.500 0.000 5 -CLF S2A S 0.394 0.638 6 -CLF S4A S 1.894 2.138 7 -CLF S3A S 0.000 1.500 8 -CLF FE5 Fe 0.677 -2.010 9 -CLF FE6 Fe 2.688 -1.333 10 -CLF FE7 Fe 1.355 -4.021 11 -CLF FE8 Fe 2.010 0.677 12 -CLF S2B S 2.021 -2.677 13 -CLF S3B S 3.354 0.011 14 -CLF S4B S 0.011 -3.354 15 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CLF FE1 S1 SINGLE NONE 1 -CLF S2A FE1 SINGLE BEGINWEDGE 2 -CLF S3A FE1 SINGLE BEGINDASH 3 -CLF FE2 S1 SINGLE NONE 4 -CLF FE2 S2A SINGLE NONE 5 -CLF S4A FE2 SINGLE BEGINDASH 6 -CLF FE3 S2A SINGLE NONE 7 -CLF FE3 S4A SINGLE NONE 8 -CLF FE3 S3A SINGLE NONE 9 -CLF FE4 S1 SINGLE NONE 10 -CLF FE4 S4A SINGLE NONE 11 -CLF FE4 S3A SINGLE NONE 12 -CLF S1 FE5 SINGLE NONE 13 -CLF S1 FE6 SINGLE NONE 14 -CLF S1 FE8 SINGLE NONE 15 -CLF S2B FE5 SINGLE BEGINDASH 16 -CLF S4B FE5 SINGLE BEGINWEDGE 17 -CLF FE6 S2B SINGLE NONE 18 -CLF S3B FE6 SINGLE BEGINWEDGE 19 -CLF FE7 S2B SINGLE NONE 20 -CLF FE7 S3B SINGLE NONE 21 -CLF FE7 S4B SINGLE NONE 22 -CLF FE8 S3B SINGLE NONE 23 -CLF FE8 S4B SINGLE NONE 24 - -_pdbe_chem_comp_substructure.comp_id CLF -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'[S@]12[Fe]3[S@@]4[Fe]5[S@@]([Fe]1S3516[Fe]3[S@]5[Fe]1[S@]1[Fe]6[S@@]3[Fe]51)[Fe]24' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8Fe.7S -_pdbe_chem_comp_substructure.substructure_inchikeys JKVMXLBGZBULKV-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -CLF FE1 S1 1 -CLF FE2 S1 1 -CLF FE3 S1 1 -CLF FE4 S1 1 -CLF S1 S1 1 -CLF S2A S1 1 -CLF S4A S1 1 -CLF S3A S1 1 -CLF FE5 S1 1 -CLF FE6 S1 1 -CLF FE7 S1 1 -CLF FE8 S1 1 -CLF S2B S1 1 -CLF S3B S1 1 -CLF S4B S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id CLF -_pdbe_chem_comp_rdkit_properties.exactmw 671.284 -_pdbe_chem_comp_rdkit_properties.amw 671.229 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 15 -_pdbe_chem_comp_rdkit_properties.NumAtoms 15 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 15 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 115.473 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.517 -_pdbe_chem_comp_rdkit_properties.CrippenMR 53.137 -_pdbe_chem_comp_rdkit_properties.chi0v 20.235 -_pdbe_chem_comp_rdkit_properties.chi1v 42.849 -_pdbe_chem_comp_rdkit_properties.chi2v 420.750 -_pdbe_chem_comp_rdkit_properties.chi3v 420.750 -_pdbe_chem_comp_rdkit_properties.chi4v 1128.970 -_pdbe_chem_comp_rdkit_properties.chi0n 5.686 -_pdbe_chem_comp_rdkit_properties.chi1n 3.464 -_pdbe_chem_comp_rdkit_properties.chi2n 2.750 -_pdbe_chem_comp_rdkit_properties.chi3n 2.750 -_pdbe_chem_comp_rdkit_properties.chi4n 2.229 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.606 -_pdbe_chem_comp_rdkit_properties.kappa1 9.794 -_pdbe_chem_comp_rdkit_properties.kappa2 1.958 -_pdbe_chem_comp_rdkit_properties.kappa3 0.371 -_pdbe_chem_comp_rdkit_properties.Phi 1.278 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -CLF UniChem PDBe 1CL -CLF UniChem PDBe CLF +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CLF FE1 S1 SING 2.28 0.04 2.28 0.04 +CLF FE1 S2A SING 2.28 0.04 2.28 0.04 +CLF FE1 S3A SING 2.27 0.04 2.27 0.04 +CLF FE2 S1 SING 2.28 0.04 2.28 0.04 +CLF FE2 S2A SING 2.28 0.04 2.28 0.04 +CLF FE2 S4A SING 2.27 0.04 2.27 0.04 +CLF FE3 S2A SING 2.28 0.04 2.28 0.04 +CLF FE3 S4A SING 2.28 0.04 2.28 0.04 +CLF FE3 S3A SING 2.27 0.04 2.27 0.04 +CLF FE4 S1 SING 2.28 0.04 2.28 0.04 +CLF FE4 S4A SING 2.27 0.04 2.27 0.04 +CLF FE4 S3A SING 2.28 0.04 2.28 0.04 +CLF S1 FE5 SING 2.27 0.04 2.27 0.04 +CLF S1 FE6 SING 2.28 0.04 2.28 0.04 +CLF S1 FE8 SING 2.27 0.04 2.27 0.04 +CLF FE5 S2B SING 2.28 0.04 2.28 0.04 +CLF FE5 S4B SING 2.28 0.04 2.28 0.04 +CLF FE6 S2B SING 2.27 0.04 2.27 0.04 +CLF FE6 S3B SING 2.28 0.04 2.28 0.04 +CLF FE7 S2B SING 2.27 0.04 2.27 0.04 +CLF FE7 S3B SING 2.28 0.04 2.28 0.04 +CLF FE7 S4B SING 2.28 0.04 2.28 0.04 +CLF FE8 S3B SING 2.28 0.04 2.28 0.04 +CLF FE8 S4B SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -CLF FE1 -1.033 0.687 1.229 ETKDGv3 1 -CLF FE2 -1.218 1.281 -1.063 ETKDGv3 2 -CLF FE3 -3.593 0.668 0.218 ETKDGv3 3 -CLF FE4 -1.729 -0.905 -0.902 ETKDGv3 4 -CLF S1 -0.043 0.091 -0.661 ETKDGv3 5 -CLF S2A -1.958 0.081 0.533 ETKDGv3 6 -CLF S4A -1.956 -0.509 -0.220 ETKDGv3 7 -CLF S3A -1.984 -0.276 0.089 ETKDGv3 8 -CLF FE5 1.078 -0.948 -1.574 ETKDGv3 9 -CLF FE6 1.212 -1.121 0.780 ETKDGv3 10 -CLF FE7 3.582 -0.742 -0.435 ETKDGv3 11 -CLF FE8 1.655 1.091 -0.788 ETKDGv3 12 -CLF S2B 2.049 -0.220 0.176 ETKDGv3 13 -CLF S3B 1.990 0.328 -0.262 ETKDGv3 14 -CLF S4B 1.949 0.493 -0.387 ETKDGv3 15 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CLF acedrg 302 'dictionary generator' +CLF 'acedrg_database' 12 'data source' +CLF rdkit 2019.09.1 'Chemoinformatics tool' +CLF servalcat 0.4.92 'optimization tool' +CLF metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -304,9 +87,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLF S1 FE1 S2A 109.495 7.609 -CLF S1 FE1 S3A 109.495 7.609 CLF S2A FE1 S3A 109.495 7.609 +CLF S2A FE1 S1 109.495 7.609 +CLF S3A FE1 S1 109.495 7.609 CLF S2A FE2 S4A 109.495 7.609 CLF S2A FE2 S1 109.495 7.609 CLF S4A FE2 S1 109.495 7.609 @@ -319,19 +102,12 @@ CLF S4A FE4 S1 109.495 7.609 CLF S4B FE5 S1 109.495 7.609 CLF S4B FE5 S2B 109.495 7.609 CLF S1 FE5 S2B 109.495 7.609 -CLF S3B FE6 S2B 109.495 7.609 -CLF S3B FE6 S1 109.495 7.609 -CLF S2B FE6 S1 109.495 7.609 +CLF S1 FE6 S2B 109.495 7.609 +CLF S1 FE6 S3B 109.495 7.609 +CLF S2B FE6 S3B 109.495 7.609 CLF S4B FE7 S2B 109.495 7.609 CLF S4B FE7 S3B 109.495 7.609 CLF S2B FE7 S3B 109.495 7.609 CLF S4B FE8 S1 109.495 7.609 CLF S4B FE8 S3B 109.495 7.609 CLF S1 FE8 S3B 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CLF servalcat 0.4.62 'optimization tool' diff --git a/c/CQ4.cif b/c/CQ4.cif index 5f2fc15562..52e0f249f8 100644 --- a/c/CQ4.cif +++ b/c/CQ4.cif @@ -7,230 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CQ4 CQ4 cq4 NON-POLYMER 1 1 '.' +CQ4 CQ4 Chromate NON-POLYMER 4 0 . data_comp_CQ4 -_chem_comp.id CQ4 -_chem_comp.name Chromate -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cr O4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms Dioxido(dioxo)chromium -_chem_comp.pdbx_formal_charge -2 -_chem_comp.pdbx_initial_date 2015-02-10 -_chem_comp.pdbx_modified_date 2020-06-17 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 115.994 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CQ4 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 4XXU -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CQ4 O1 O1 O O -1 1 N N N N N N -19.821 12.661 -27.160 O1 CQ4 1 -CQ4 O2 O2 O O -1 1 N N N N N N -21.676 11.079 -28.527 O2 CQ4 2 -CQ4 CR CR1 CR CR 0 0 N N N N N N -20.238 11.957 -28.629 CR CQ4 3 -CQ4 O3 O3 O O 0 1 N N N N N N -20.495 13.136 -29.787 O3 CQ4 4 -CQ4 O4 O4 O O 0 1 N N N N N N -18.968 10.942 -29.112 O4 CQ4 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CQ4 O1 O O -2.00 -19.873 12.631 -27.208 +CQ4 O2 O O -2.00 -21.606 11.098 -28.490 +CQ4 CR CR CR 0.00 -20.240 11.956 -28.635 +CQ4 O3 O O -2.00 -20.446 13.117 -29.745 +CQ4 O4 O O -2.00 -19.034 10.977 -29.095 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CQ4 O3 CR DOUB N N 1 1.62 0.04 1.62 0.04 -CQ4 O4 CR DOUB N N 2 1.62 0.04 1.62 0.04 -CQ4 CR O2 SING N N 3 1.62 0.04 1.62 0.04 -CQ4 CR O1 SING N N 4 1.62 0.04 1.62 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CQ4 SMILES ACDLabs 12.01 "[O-][Cr]([O-])(=O)=O" -CQ4 InChI InChI 1.03 InChI=1S/Cr.4O/q;;;2*-1 -CQ4 InChIKey InChI 1.03 ZCDOYSPFYFSLEW-UHFFFAOYSA-N -CQ4 SMILES_CANONICAL CACTVS 3.385 "[O-][Cr]([O-])(=O)=O" -CQ4 SMILES CACTVS 3.385 "[O-][Cr]([O-])(=O)=O" -CQ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[O-][Cr](=O)(=O)[O-]" -CQ4 SMILES "OpenEye OEToolkits" 1.9.2 "[O-][Cr](=O)(=O)[O-]" - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -CQ4 "SYSTEMATIC NAME" ACDLabs 12.01 dioxido(dioxo)chromium -CQ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 bis(oxidanidyl)-bis(oxidanylidene)chromium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CQ4 'Create component' 2015-02-10 RCSB -CQ4 'Initial release' 2016-09-14 RCSB -CQ4 'Modify synonyms' 2020-06-05 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id CQ4 -_pdbx_chem_comp_synonyms.name Dioxido(dioxo)chromium -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id CQ4 -_pdbe_chem_comp_synonyms.name Dioxido(dioxo)chromium -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CQ4 O1 O 5.049 -1.299 1 -CQ4 O2 O 3.549 1.299 2 -CQ4 CR Cr 4.299 0.000 3 -CQ4 O3 O 5.598 0.750 4 -CQ4 O4 O 3.000 -0.750 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CQ4 O3 CR DOUBLE NONE 1 -CQ4 O4 CR DOUBLE NONE 2 -CQ4 CR O2 SINGLE NONE 3 -CQ4 CR O1 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id CQ4 -_pdbe_chem_comp_rdkit_properties.exactmw 115.921 -_pdbe_chem_comp_rdkit_properties.amw 115.992 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 30.436 -_pdbe_chem_comp_rdkit_properties.tpsa 80.260 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.618 -_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 -_pdbe_chem_comp_rdkit_properties.chi0v 3.316 -_pdbe_chem_comp_rdkit_properties.chi1v 2.749 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.041 -_pdbe_chem_comp_rdkit_properties.chi1n 0.667 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.052 -_pdbe_chem_comp_rdkit_properties.kappa1 5.052 -_pdbe_chem_comp_rdkit_properties.kappa2 1.031 -_pdbe_chem_comp_rdkit_properties.kappa3 6201.416 -_pdbe_chem_comp_rdkit_properties.Phi 1.042 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -CQ4 UniChem PDBe CQ4 -CQ4 UniChem ChEBI 35404 -CQ4 UniChem eMolecules 881995 -CQ4 UniChem fdasrs 9S2Y101D6M -CQ4 UniChem 'PubChem TPHARMA' 15218834 -CQ4 UniChem PubChem 24461 -CQ4 UniChem ACTor 11104-59-9 -CQ4 UniChem ACTor 12381-48-5 -CQ4 UniChem 'EPA CompTox Dashboard' DTXSID7065675 -CQ4 UniChem BRENDA 102637 -CQ4 UniChem BRENDA 148244 -CQ4 UniChem BRENDA 43944 -CQ4 UniChem Rhea 35404 -CQ4 UniChem ChemicalBook CB3671942 -CQ4 UniChem Nikkaji J421.900G +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CQ4 O3 CR DOUB 1.62 0.04 1.62 0.04 +CQ4 O4 CR DOUB 1.62 0.04 1.62 0.04 +CQ4 CR O2 SING 1.62 0.04 1.62 0.04 +CQ4 CR O1 SING 1.62 0.04 1.62 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -CQ4 O1 1.563 0.348 -0.226 ETKDGv3 1 -CQ4 O2 -0.476 -1.019 1.440 ETKDGv3 2 -CQ4 CR 0.832 -0.144 -0.055 ETKDGv3 3 -CQ4 O3 -0.916 -0.788 -1.419 ETKDGv3 4 -CQ4 O4 -1.003 1.603 0.260 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CQ4 acedrg 302 'dictionary generator' +CQ4 'acedrg_database' 12 'data source' +CQ4 rdkit 2019.09.1 'Chemoinformatics tool' +CQ4 servalcat 0.4.92 'optimization tool' +CQ4 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -245,10 +63,3 @@ CQ4 O1 CR O4 109.461 2.324 CQ4 O2 CR O3 109.461 2.324 CQ4 O2 CR O4 109.461 2.324 CQ4 O3 CR O4 109.461 2.324 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CQ4 servalcat 0.4.62 'optimization tool' diff --git a/c/CUK.cif b/c/CUK.cif index 41db808e62..c3f5f9739e 100644 --- a/c/CUK.cif +++ b/c/CUK.cif @@ -7,223 +7,51 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUK CUK cuk NON-POLYMER 1 1 '.' +CUK CUK "[4Cu:2S] cluster" NON-POLYMER 2 0 . data_comp_CUK -_chem_comp.id CUK -_chem_comp.name "[4Cu:2S] cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cu4 S2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2011-06-17 -_chem_comp.pdbx_modified_date 2011-08-05 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 318.314 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CUK -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 3SBP -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CUK S1 S1 S S 0 1 N N N N N N -45.827 36.136 1.692 S1 CUK 1 -CUK CU1 CU1 CU CU 0 0 N N N N N N -46.031 38.455 2.032 CU1 CUK 2 -CUK S2 S2 S S 0 1 N N N N N N -47.905 38.283 3.636 S2 CUK 3 -CUK CU2 CU2 CU CU 0 0 N N N N N N -44.499 36.977 0.170 CU2 CUK 4 -CUK CU3 CU3 CU CU 0 0 N N N N N N -43.932 36.473 2.796 CU3 CUK 5 -CUK CU4 CU4 CU CU 0 0 N N N N N N -47.243 35.745 3.672 CU4 CUK 6 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CUK S1 S S -2.00 -45.837 35.882 1.742 +CUK CU1 CU CU 0.00 -46.340 38.162 2.365 +CUK S2 S S -2.00 -47.709 38.069 4.354 +CUK CU2 CU CU 0.00 -44.573 36.867 0.234 +CUK CU3 CU CU 0.00 -43.945 36.416 2.773 +CUK CU4 CU CU 0.00 -47.189 36.060 3.517 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CUK CU2 S1 SING N N 1 2.34 0.14 2.34 0.14 -CUK S1 CU1 SING N N 2 2.24 0.04 2.24 0.04 -CUK S1 CU3 SING N N 3 2.22 0.08 2.22 0.08 -CUK S1 CU4 SING N N 4 2.34 0.14 2.34 0.14 -CUK CU1 S2 SING N N 5 2.24 0.04 2.24 0.04 -CUK S2 CU4 SING N N 6 2.34 0.14 2.34 0.14 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CUK InChI InChI 1.03 InChI=1S/4Cu.2S -CUK InChIKey InChI 1.03 PDBAWKBNXYUXTL-UHFFFAOYSA-N -CUK SMILES_CANONICAL CACTVS 3.370 "[Cu][S]1([Cu])[Cu]S[Cu]1" -CUK SMILES CACTVS 3.370 "[Cu][S]1([Cu])[Cu]S[Cu]1" -CUK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 S1[Cu]S([Cu]1)([Cu])[Cu] -CUK SMILES "OpenEye OEToolkits" 1.7.2 S1[Cu]S([Cu]1)([Cu])[Cu] - -_pdbx_chem_comp_identifier.comp_id CUK -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.7.2 -_pdbx_chem_comp_identifier.identifier (1-cuprio-1$l^{4},3-dithia-2$l^{2},4$l^{2}-dicupracyclobut-1-yl)copper - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CUK 'Create component' 2011-06-17 RCSB -CUK 'Other modification' 2011-08-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CUK S1 S 0.341 0.093 1 -CUK CU1 Cu -0.405 -1.209 2 -CUK S2 S -1.706 -0.462 3 -CUK CU2 Cu 1.642 -0.654 4 -CUK CU3 Cu 1.088 1.394 5 -CUK CU4 Cu -0.960 0.839 6 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CUK CU2 S1 SINGLE NONE 1 -CUK S1 CU1 SINGLE NONE 2 -CUK S1 CU3 SINGLE NONE 3 -CUK S1 CU4 SINGLE NONE 4 -CUK CU1 S2 SINGLE NONE 5 -CUK S2 CU4 SINGLE NONE 6 - -_pdbe_chem_comp_substructure.comp_id CUK -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Cu]S[Cu]1' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/2Cu.2S -_pdbe_chem_comp_substructure.substructure_inchikeys YEHCLVDPOZNWMK-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -CUK S1 S1 1 -CUK CU1 S1 1 -CUK S2 S1 1 -CUK CU4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id CUK -_pdbe_chem_comp_rdkit_properties.exactmw 315.663 -_pdbe_chem_comp_rdkit_properties.amw 318.318 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 6 -_pdbe_chem_comp_rdkit_properties.NumAtoms 6 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 6 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 66.384 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.286 -_pdbe_chem_comp_rdkit_properties.CrippenMR 15.182 -_pdbe_chem_comp_rdkit_properties.chi0v 7.422 -_pdbe_chem_comp_rdkit_properties.chi1v 9.135 -_pdbe_chem_comp_rdkit_properties.chi2v 18.545 -_pdbe_chem_comp_rdkit_properties.chi3v 18.545 -_pdbe_chem_comp_rdkit_properties.chi4v 13.846 -_pdbe_chem_comp_rdkit_properties.chi0n 2.023 -_pdbe_chem_comp_rdkit_properties.chi1n 0.739 -_pdbe_chem_comp_rdkit_properties.chi2n 0.121 -_pdbe_chem_comp_rdkit_properties.chi3n 0.121 -_pdbe_chem_comp_rdkit_properties.chi4n 0.033 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.778 -_pdbe_chem_comp_rdkit_properties.kappa1 6.892 -_pdbe_chem_comp_rdkit_properties.kappa2 2.576 -_pdbe_chem_comp_rdkit_properties.kappa3 1.948 -_pdbe_chem_comp_rdkit_properties.Phi 2.959 - -_pdbe_chem_comp_external_mappings.comp_id CUK -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id CUK +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CUK CU2 S1 SING 2.2 0.06 2.2 0.06 +CUK S1 CU1 SING 2.4 0.12 2.4 0.12 +CUK S1 CU3 SING 2.22 0.08 2.22 0.08 +CUK S1 CU4 SING 2.24 0.04 2.24 0.04 +CUK CU1 S2 SING 2.4 0.12 2.4 0.12 +CUK S2 CU4 SING 2.24 0.04 2.24 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -CUK S1 -0.095 -0.641 0.598 ETKDGv3 1 -CUK CU1 0.057 -0.054 1.499 ETKDGv3 2 -CUK S2 -0.197 1.772 -0.668 ETKDGv3 3 -CUK CU2 1.954 0.342 -0.318 ETKDGv3 4 -CUK CU3 0.149 -1.535 -0.788 ETKDGv3 5 -CUK CU4 -1.867 0.116 -0.322 ETKDGv3 6 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUK acedrg 302 'dictionary generator' +CUK 'acedrg_database' 12 'data source' +CUK rdkit 2019.09.1 'Chemoinformatics tool' +CUK servalcat 0.4.92 'optimization tool' +CUK metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -232,12 +60,5 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUK S2 CU1 S1 122.874 9.229 -CUK S1 CU4 S2 65.86 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUK servalcat 0.4.62 'optimization tool' +CUK S2 CU1 S1 105.002 7.691 +CUK S2 CU4 S1 122.874 9.229 diff --git a/c/CUL.cif b/c/CUL.cif index 4820c843ae..1af5645877 100644 --- a/c/CUL.cif +++ b/c/CUL.cif @@ -7,259 +7,50 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUL CUL cul NON-POLYMER 1 1 '.' +CUL CUL "COPPER (II) CHLORIDE" NON-POLYMER 2 0 . data_comp_CUL -_chem_comp.id CUL -_chem_comp.name "COPPER (II) CHLORIDE" -_chem_comp.type NON-POLYMER -_chem_comp.pdbx_type HETAI -_chem_comp.formula "Cl2 Cu" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 134.452 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CUL -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1D40 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CUL CU CU CU CU 0 0 N N N N N N 6.359 22.063 18.525 CU CUL 1 -CUL CL1 CL1 CL CL 0 0 N N N N N N 6.529 22.391 21.610 CL1 CUL 2 -CUL CL2 CL2 CL CL 0 0 N N N N N N 7.073 22.247 15.938 CL2 CUL 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CUL CU CU CU 0.00 6.509 22.135 18.653 +CUL CL1 CL CL -1.00 6.156 21.780 21.000 +CUL CL2 CL CL -1.00 6.862 22.490 16.306 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CUL CU CL1 SING N N 1 2.34 0.2 2.34 0.2 -CUL CU CL2 SING N N 2 2.34 0.2 2.34 0.2 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CUL SMILES ACDLabs 10.04 Cl[Cu]Cl -CUL SMILES_CANONICAL CACTVS 3.341 Cl[Cu]Cl -CUL SMILES CACTVS 3.341 Cl[Cu]Cl -CUL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cl[Cu]Cl -CUL SMILES "OpenEye OEToolkits" 1.5.0 Cl[Cu]Cl -CUL InChI InChI 1.03 InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2 -CUL InChIKey InChI 1.03 ORTQZVOHEJQUHG-UHFFFAOYSA-L - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -CUL "SYSTEMATIC NAME" ACDLabs 10.04 "copper(2+) dichloride" -CUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dichlorocopper - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CUL 'Create component' 1999-07-08 RCSB -CUL 'Modify descriptor' 2011-06-04 RCSB - -_pdbe_chem_comp_drugbank_details.comp_id CUL -_pdbe_chem_comp_drugbank_details.drugbank_id DB09131 -_pdbe_chem_comp_drugbank_details.type 'small molecule' -_pdbe_chem_comp_drugbank_details.name 'Cupric Chloride' -_pdbe_chem_comp_drugbank_details.description -'Cupric chloride, for injection, is a sterile, nonpyrogenic solution intended for use as an additive to solutions for Total Parenteral Nutrition (TPN).' -_pdbe_chem_comp_drugbank_details.cas_number 7447-39-4 -_pdbe_chem_comp_drugbank_details.mechanism_of_action -'The in vitro interaction of organic copper compounds with rat liver glutathione S-transferases was studied with reduced glutathione and 1-chloro-2,4-dinitrobenzene as substrates. Both organic and inorganic copper are spontaneously conjugated with glutathione, but interact with glutathione S-transferase by direct binding to these proteins.' - -loop_ -_pdbe_chem_comp_synonyms.comp_id -_pdbe_chem_comp_synonyms.name -_pdbe_chem_comp_synonyms.provenance -_pdbe_chem_comp_synonyms.type -CUL 'Copper chloride' DrugBank ? -CUL 'Copper(2+) chloride' DrugBank ? -CUL 'copper(II) chloride' DrugBank ? -CUL 'Cupric chloride anhydrous' DrugBank ? - -_pdbe_chem_comp_drugbank_classification.comp_id CUL -_pdbe_chem_comp_drugbank_classification.drugbank_id DB09131 -_pdbe_chem_comp_drugbank_classification.parent 'Transition metal chlorides' -_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds' -_pdbe_chem_comp_drugbank_classification.class 'Transition metal salts' -_pdbe_chem_comp_drugbank_classification.superclass 'Mixed metal/non-metal compounds' -_pdbe_chem_comp_drugbank_classification.description -'This compound belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.' - -loop_ -_pdbe_chem_comp_drugbank_targets.comp_id -_pdbe_chem_comp_drugbank_targets.drugbank_id -_pdbe_chem_comp_drugbank_targets.name -_pdbe_chem_comp_drugbank_targets.organism -_pdbe_chem_comp_drugbank_targets.uniprot_id -_pdbe_chem_comp_drugbank_targets.pharmacologically_active -_pdbe_chem_comp_drugbank_targets.ordinal -CUL DB09131 'Vitamin K-dependent protein C' Humans P04070 unknown 1 -CUL DB09131 Cystatin-B Humans P04080 unknown 2 - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CUL CU Cu 4.299 -0.375 1 -CUL CL1 Cl 5.598 0.375 2 -CUL CL2 Cl 3.000 0.375 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CUL CU CL1 SINGLE NONE 1 -CUL CU CL2 SINGLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id CUL -_pdbe_chem_comp_rdkit_properties.exactmw 132.867 -_pdbe_chem_comp_rdkit_properties.amw 134.452 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 33.717 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.377 -_pdbe_chem_comp_rdkit_properties.CrippenMR 11.706 -_pdbe_chem_comp_rdkit_properties.chi0v 3.511 -_pdbe_chem_comp_rdkit_properties.chi1v 2.819 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.057 -_pdbe_chem_comp_rdkit_properties.chi1n 0.228 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.099 -_pdbe_chem_comp_rdkit_properties.kappa1 4.099 -_pdbe_chem_comp_rdkit_properties.kappa2 3.099 -_pdbe_chem_comp_rdkit_properties.kappa3 3.099 -_pdbe_chem_comp_rdkit_properties.Phi 4.235 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -CUL UniChem DrugBank DB09131 -CUL UniChem PDBe CUL -CUL UniChem ChEBI 49553 -CUL UniChem eMolecules 475320 -CUL UniChem fdasrs P484053J2Y -CUL UniChem SureChEMBL SCHEMBL29276 -CUL UniChem ACTor 35121-64-3 -CUL UniChem ACTor 423724-63-4 -CUL UniChem ACTor 7447-39-4 -CUL UniChem DrugCentral 4530 -CUL UniChem BRENDA 347 -CUL UniChem ChemicalBook CB1397116 -CUL UniChem ChemicalBook CB8144722 -CUL UniChem 'Probes And Drugs' PD009039 -CUL UniChem 'EPA CompTox Dashboard' DTXSID7040449 -CUL UniChem eMolecules 881267 -CUL UniChem 'PubChem TPHARMA' 15219030 -CUL UniChem 'PubChem TPHARMA' 16117622 -CUL UniChem PubChem 169664 -CUL UniChem PubChem 24014 -CUL UniChem Nikkaji J43.795F - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -CUL CU -0.109 -0.684 -0.000 ETKDGv3 1 -CUL CL1 -1.685 0.515 -0.000 ETKDGv3 2 -CUL CL2 1.794 0.141 0.000 ETKDGv3 3 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUL servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CUL CU CL1 SING 2.4 0.1 2.4 0.1 +CUL CU CL2 SING 2.4 0.1 2.4 0.1 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUL acedrg 302 'dictionary generator' +CUL 'acedrg_database' 12 'data source' +CUL rdkit 2019.09.1 'Chemoinformatics tool' +CUL servalcat 0.4.92 'optimization tool' +CUL metalCoord 0.1.51 'metal coordination analysis' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CUL CL2 CU CL1 180.0 5.0 diff --git a/c/CUO.cif b/c/CUO.cif index 04c6639666..b873ca1162 100644 --- a/c/CUO.cif +++ b/c/CUO.cif @@ -7,32 +7,10 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUO CUO cuo NON-POLYMER 1 1 '.' +CUO CUO "CU2-O2 CLUSTER" NON-POLYMER 2 2 . data_comp_CUO -_chem_comp.id CUO -_chem_comp.name "CU2-O2 CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cu2 O2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "CU-O2-CU LINKAGE" -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2001-08-17 -_chem_comp.pdbx_modified_date 2020-06-17 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 159.091 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CUO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1JS8 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB +_chem_comp.pdbx_type HETAIN loop_ _chem_comp_atom.comp_id @@ -41,23 +19,20 @@ _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CUO CU1 CU1 CU CU 0 0 N N N N N N 46.442 2.056 56.782 CU1 CUO 1 -CUO CU2 CU2 CU CU 0 0 N N N N N N 45.375 2.221 60.108 CU2 CUO 2 -CUO O1 O1 O O 0 1 N N N N N N 45.206 2.418 58.205 O1 CUO 3 -CUO O2 O2 O O 0 1 N N N N N N 46.506 2.525 58.601 O2 CUO 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CUO CU1 CU1 CU CU 2.00 46.579 2.200 56.792 +CUO CU2 CU2 CU CU 2.00 45.407 2.260 60.137 +CUO O1 O1 O O -1 45.248 2.152 58.194 +CUO O2 O2 O O -1 46.516 2.810 58.627 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CUO O1 O(O) +CUO O2 O(O) loop_ _chem_comp_bond.comp_id @@ -65,170 +40,26 @@ _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CUO CU1 O1 SING N N 1 1.94 0.03 1.94 0.03 -CUO CU1 O2 SING N N 2 2.1 0.15 2.1 0.15 -CUO CU2 O1 SING N N 3 2.1 0.15 2.1 0.15 -CUO CU2 O2 SING N N 4 1.94 0.03 1.94 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CUO SMILES_CANONICAL CACTVS 3.341 O1[Cu]O[Cu]1 -CUO SMILES CACTVS 3.341 O1[Cu]O[Cu]1 -CUO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O1[Cu]O[Cu]1 -CUO SMILES "OpenEye OEToolkits" 1.5.0 O1[Cu]O[Cu]1 -CUO InChI InChI 1.03 InChI=1S/2Cu.2O -CUO InChIKey InChI 1.03 PCGDDKBKPXANNY-UHFFFAOYSA-N - -_pdbx_chem_comp_identifier.comp_id CUO -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.5.0 -_pdbx_chem_comp_identifier.identifier 1,3-dioxa-2$l^{2},4$l^{2}-dicupracyclobutane - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CUO 'Create component' 2001-08-17 RCSB -CUO 'Modify descriptor' 2011-06-04 RCSB -CUO 'Modify synonyms' 2020-06-05 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id CUO -_pdbx_chem_comp_synonyms.name "CU-O2-CU LINKAGE" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id CUO -_pdbe_chem_comp_synonyms.name 'CU-O2-CU LINKAGE' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CUO CU1 Cu -1.024 -0.278 1 -CUO CU2 Cu 1.024 0.277 2 -CUO O1 O -0.277 1.024 3 -CUO O2 O 0.278 -1.024 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CUO CU1 O1 SINGLE NONE 1 -CUO CU1 O2 SINGLE NONE 2 -CUO CU2 O1 SINGLE NONE 3 -CUO CU2 O2 SINGLE NONE 4 - -_pdbe_chem_comp_substructure.comp_id CUO -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Cu]O[Cu]1' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/2Cu.2O -_pdbe_chem_comp_substructure.substructure_inchikeys PCGDDKBKPXANNY-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -CUO CU1 S1 1 -CUO CU2 S1 1 -CUO O1 S1 1 -CUO O2 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id CUO -_pdbe_chem_comp_rdkit_properties.exactmw 157.849 -_pdbe_chem_comp_rdkit_properties.amw 159.090 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 37.467 -_pdbe_chem_comp_rdkit_properties.tpsa 18.460 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.142 -_pdbe_chem_comp_rdkit_properties.CrippenMR 2.170 -_pdbe_chem_comp_rdkit_properties.chi0v 3.303 -_pdbe_chem_comp_rdkit_properties.chi1v 2.030 -_pdbe_chem_comp_rdkit_properties.chi2v 1.030 -_pdbe_chem_comp_rdkit_properties.chi3v 1.030 -_pdbe_chem_comp_rdkit_properties.chi4v 0.258 -_pdbe_chem_comp_rdkit_properties.chi0n 1.420 -_pdbe_chem_comp_rdkit_properties.chi1n 0.492 -_pdbe_chem_comp_rdkit_properties.chi2n 0.061 -_pdbe_chem_comp_rdkit_properties.chi3n 0.061 -_pdbe_chem_comp_rdkit_properties.chi4n 0.015 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.959 -_pdbe_chem_comp_rdkit_properties.kappa1 3.161 -_pdbe_chem_comp_rdkit_properties.kappa2 1.410 -_pdbe_chem_comp_rdkit_properties.kappa3 0.462 -_pdbe_chem_comp_rdkit_properties.Phi 1.114 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -CUO UniChem PDBe CUO -CUO UniChem SureChEMBL SCHEMBL14861712 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CUO CU1 O1 SING n 1.94 0.03 1.94 0.03 +CUO CU1 O2 SING n 2.1 0.15 2.1 0.15 +CUO CU2 O1 SING n 1.96 0.03 1.96 0.03 +CUO CU2 O2 SING n 1.96 0.03 1.96 0.03 +CUO O1 O2 SINGLE n 1.477 0.0200 1.477 0.0200 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -CUO CU1 1.197 -0.659 -0.629 ETKDGv3 1 -CUO CU2 -0.786 0.386 0.588 ETKDGv3 2 -CUO O1 -1.204 -0.591 -0.171 ETKDGv3 3 -CUO O2 0.793 0.864 0.423 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUO acedrg 302 'dictionary generator' +CUO 'acedrg_database' 12 'data source' +CUO rdkit 2019.09.1 'Chemoinformatics tool' +CUO servalcat 0.4.92 'optimization tool' +CUO metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -237,12 +68,5 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUO O2 CU1 O1 84.02 8.077 -CUO O1 CU2 O2 84.02 8.077 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUO servalcat 0.4.62 'optimization tool' +CUO O2 CU1 O1 84.02 8.077 +CUO O2 CU2 O1 84.531 7.726 diff --git a/c/CUV.cif b/c/CUV.cif index 5a1c073dcf..6bcb998b74 100644 --- a/c/CUV.cif +++ b/c/CUV.cif @@ -7,260 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUV CUV cuv NON-POLYMER 1 1 '.' +CUV CUV "Fe(4)-Ni(1)-S(4) cluster, oxidized" NON-POLYMER 4 0 . data_comp_CUV -_chem_comp.id CUV -_chem_comp.name "Fe(4)-Ni(1)-S(4) cluster, oxidized" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 Ni S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "C cluster, oxidized" -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2017-10-03 -_chem_comp.pdbx_modified_date 2020-06-17 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 410.333 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CUV -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 6B6W -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CUV NI NI1 NI NI 0 0 N N N N N N 22.572 1.709 11.185 NI CUV 1 -CUV S1 S1 S S 0 1 N N N N N N 26.373 0.906 7.607 S1 CUV 2 -CUV S2 S2 S S 0 1 N N N N N N 23.051 1.258 5.884 S2 CUV 3 -CUV S3 S3 S S 0 1 N N N N N N 23.960 -1.964 8.157 S3 CUV 4 -CUV S4 S4 S S 0 1 N N N N N N 24.036 3.849 8.415 S4 CUV 5 -CUV FE1 FE1 FE FE 0 0 N N N N N N 22.360 2.285 7.870 FE1 CUV 6 -CUV FE2 FE2 FE FE 0 0 N N N N N N 22.400 -0.569 9.174 FE2 CUV 7 -CUV FE3 FE3 FE FE 0 0 N N N N N N 24.820 2.455 6.815 FE3 CUV 8 -CUV FE4 FE4 FE FE 0 0 N N N N N N 24.549 -0.273 6.718 FE4 CUV 9 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CUV NI NI NI 0.00 21.755 1.512 10.959 +CUV S1 S S -2.00 26.317 0.916 7.664 +CUV S2 S S -2.00 23.027 1.177 5.940 +CUV S3 S S -2.00 23.769 -1.752 8.104 +CUV S4 S S -2.00 24.206 3.886 8.465 +CUV FE1 FE FE 0.00 22.583 2.435 7.789 +CUV FE2 FE FE 0.00 22.350 -0.401 9.365 +CUV FE3 FE FE 0.00 24.749 2.358 6.850 +CUV FE4 FE FE 0.00 24.654 -0.260 6.639 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CUV S1 FE3 SING N N 1 2.27 0.04 2.27 0.04 -CUV S1 FE4 SING N N 2 2.28 0.04 2.28 0.04 -CUV S2 FE1 SING N N 3 2.33 0.1 2.33 0.1 -CUV S2 FE3 SING N N 4 2.28 0.04 2.28 0.04 -CUV S2 FE4 SING N N 5 2.28 0.04 2.28 0.04 -CUV S3 FE2 SING N N 6 2.33 0.1 2.33 0.1 -CUV S3 FE4 SING N N 7 2.27 0.04 2.27 0.04 -CUV S4 FE1 SING N N 8 2.33 0.1 2.33 0.1 -CUV S4 FE3 SING N N 9 2.27 0.04 2.27 0.04 -CUV FE2 NI SING N N 10 0.00 0.00 0.00 0.00 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CUV InChI InChI 1.03 InChI=1S/4Fe.Ni.4S -CUV InChIKey InChI 1.03 QGLWBXDZIHZONR-UHFFFAOYSA-N -CUV SMILES_CANONICAL CACTVS 3.385 "[Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1" -CUV SMILES CACTVS 3.385 "[Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1" -CUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 S1[Fe][S]2[Fe]1S[Fe]2S[Fe][Ni] -CUV SMILES "OpenEye OEToolkits" 2.0.6 S1[Fe][S]2[Fe]1S[Fe]2S[Fe][Ni] - -_pdbx_chem_comp_identifier.comp_id CUV -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 2.0.6 -_pdbx_chem_comp_identifier.identifier -1$l^{3},3,5-trithia-2$l^{3},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-2-ylsulfanyl(nickelio)iron - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CUV 'Create component' 2017-10-03 RCSB -CUV 'Initial release' 2018-10-03 RCSB -CUV 'Modify synonyms' 2020-06-05 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id CUV -_pdbx_chem_comp_synonyms.name "C cluster, oxidized" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id CUV -_pdbe_chem_comp_synonyms.name 'C cluster, oxidized' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CUV NI Ni -3.770 -1.427 1 -CUV S1 S 1.575 -1.055 2 -CUV S2 S 0.511 0.780 3 -CUV S3 S -1.172 -1.422 4 -CUV S4 S 2.346 1.844 5 -CUV FE1 Fe 0.897 2.230 6 -CUV FE2 Fe -2.473 -0.674 7 -CUV FE3 Fe 1.961 0.394 8 -CUV FE4 Fe 0.125 -0.670 9 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CUV S1 FE3 SINGLE NONE 1 -CUV S1 FE4 SINGLE NONE 2 -CUV S2 FE1 SINGLE NONE 3 -CUV S2 FE3 SINGLE NONE 4 -CUV S2 FE4 SINGLE NONE 5 -CUV S3 FE2 SINGLE NONE 6 -CUV S3 FE4 SINGLE NONE 7 -CUV S4 FE1 SINGLE NONE 8 -CUV S4 FE3 SINGLE NONE 9 -CUV FE2 NI SINGLE NONE 10 - -_pdbe_chem_comp_substructure.comp_id CUV -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe]S[Fe]12' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/3Fe.3S -_pdbe_chem_comp_substructure.substructure_inchikeys IAVISRBOGCXYND-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -CUV S1 S1 1 -CUV S2 S1 1 -CUV S4 S1 1 -CUV FE1 S1 1 -CUV FE3 S1 1 -CUV FE4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id CUV -_pdbe_chem_comp_rdkit_properties.exactmw 409.563 -_pdbe_chem_comp_rdkit_properties.amw 410.341 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 2 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 2 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 89.360 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.580 -_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 -_pdbe_chem_comp_rdkit_properties.chi0v 12.034 -_pdbe_chem_comp_rdkit_properties.chi1v 17.969 -_pdbe_chem_comp_rdkit_properties.chi2v 63.956 -_pdbe_chem_comp_rdkit_properties.chi3v 63.956 -_pdbe_chem_comp_rdkit_properties.chi4v 90.898 -_pdbe_chem_comp_rdkit_properties.chi0n 3.363 -_pdbe_chem_comp_rdkit_properties.chi1n 1.411 -_pdbe_chem_comp_rdkit_properties.chi2n 0.412 -_pdbe_chem_comp_rdkit_properties.chi3n 0.412 -_pdbe_chem_comp_rdkit_properties.chi4n 0.199 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.971 -_pdbe_chem_comp_rdkit_properties.kappa1 9.524 -_pdbe_chem_comp_rdkit_properties.kappa2 4.462 -_pdbe_chem_comp_rdkit_properties.kappa3 2.071 -_pdbe_chem_comp_rdkit_properties.Phi 4.721 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -CUV UniChem PDBe CUV -CUV UniChem PDBe RQM -CUV UniChem PDBe XCC -CUV UniChem ChEBI 47739 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CUV S1 FE3 SING 2.28 0.04 2.28 0.04 +CUV S1 FE4 SING 2.28 0.04 2.28 0.04 +CUV S2 FE1 SING 2.33 0.1 2.33 0.1 +CUV S2 FE3 SING 2.27 0.04 2.27 0.04 +CUV S2 FE4 SING 2.28 0.04 2.28 0.04 +CUV S3 FE2 SING 2.33 0.1 2.33 0.1 +CUV S3 FE4 SING 2.27 0.04 2.27 0.04 +CUV S4 FE1 SING 2.33 0.1 2.33 0.1 +CUV S4 FE3 SING 2.28 0.04 2.28 0.04 +CUV FE2 NI SING 2.560 0.04 2.560 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -CUV NI 2.727 1.753 -0.181 ETKDGv3 1 -CUV S1 -1.119 -1.871 0.704 ETKDGv3 2 -CUV S2 -0.548 0.618 -0.347 ETKDGv3 3 -CUV S3 1.346 -0.993 0.242 ETKDGv3 4 -CUV S4 -2.472 0.170 -0.350 ETKDGv3 5 -CUV FE1 -0.729 1.641 -1.287 ETKDGv3 6 -CUV FE2 3.041 -0.322 0.952 ETKDGv3 7 -CUV FE3 -2.321 0.108 0.235 ETKDGv3 8 -CUV FE4 0.074 -1.104 0.175 ETKDGv3 9 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUV acedrg 302 'dictionary generator' +CUV 'acedrg_database' 12 'data source' +CUV rdkit 2019.09.1 'Chemoinformatics tool' +CUV servalcat 0.4.92 'optimization tool' +CUV metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -269,17 +67,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUV S4 FE1 S2 119.999 5.0 -CUV S1 FE3 S2 109.495 7.609 -CUV S1 FE3 S4 109.495 7.609 -CUV S2 FE3 S4 109.495 7.609 -CUV S2 FE4 S1 109.495 7.609 -CUV S2 FE4 S3 109.495 7.609 +CUV S4 FE1 S2 120.001 5.0 +CUV S4 FE3 S2 109.495 7.609 +CUV S4 FE3 S1 109.495 7.609 +CUV S2 FE3 S1 109.495 7.609 CUV S1 FE4 S3 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUV servalcat 0.4.62 'optimization tool' +CUV S1 FE4 S2 109.495 7.609 +CUV S3 FE4 S2 109.495 7.609 diff --git a/c/CUZ.cif b/c/CUZ.cif index 652fb923bf..68d50a6491 100644 --- a/c/CUZ.cif +++ b/c/CUZ.cif @@ -7,244 +7,45 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CUZ CUZ cuz NON-POLYMER 1 1 '.' +CUZ CUZ "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" NON-POLYMER 1 0 . data_comp_CUZ -_chem_comp.id CUZ -_chem_comp.name "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cu4 S" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-11-02 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 286.249 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CUZ -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 1QNI -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CUZ CU1 CU1 CU CU 0 0 N N N N N N 109.445 32.490 -5.787 CU1 CUZ 1 -CUZ CU2 CU2 CU CU 0 0 N N N N N N 112.056 34.438 -5.106 CU2 CUZ 2 -CUZ CU3 CU3 CU CU 0 0 N N N N N N 110.644 34.065 -8.097 CU3 CUZ 3 -CUZ CU4 CU4 CU CU 0 0 N N N N N N 108.226 33.930 -7.437 CU4 CUZ 4 -CUZ S1 S1 S S 0 1 N N N N N N 109.822 34.742 -5.721 S1 CUZ 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CUZ CU1 CU CU 0.00 109.418 32.506 -6.662 +CUZ CU2 CU CU 0.00 111.991 34.649 -5.352 +CUZ CU3 CU CU 0.00 110.281 34.552 -7.977 +CUZ CU4 CU CU 0.00 108.310 34.095 -7.359 +CUZ S1 S S -2.00 109.838 34.654 -5.804 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CUZ CU1 S1 SING N N 3 2.2 0.06 2.2 0.06 -CUZ CU2 S1 SING N N 6 2.2 0.06 2.2 0.06 -CUZ CU3 S1 SING N N 8 2.22 0.08 2.22 0.08 -CUZ CU4 S1 SING N N 9 2.15 0.01 2.15 0.01 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CUZ SMILES_CANONICAL CACTVS 3.341 "[Cu]|12|[Cu]|34|[Cu]5|[Cu]|1|3[S]245" -CUZ SMILES CACTVS 3.341 "[Cu]|12|[Cu]|34|[Cu]5|[Cu]|1|3[S]245" -CUZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S123[Cu]4[Cu]15[Cu]24[Cu]35 -CUZ SMILES "OpenEye OEToolkits" 1.5.0 S123[Cu]4[Cu]15[Cu]24[Cu]35 -CUZ InChI InChI 1.03 InChI=1S/4Cu.S -CUZ InChIKey InChI 1.03 IGIWMDIIFLPFOP-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CUZ 'Create component' 1999-11-02 EBI -CUZ 'Modify descriptor' 2011-06-04 RCSB - -_pdbe_chem_comp_drugbank_details.comp_id CUZ -_pdbe_chem_comp_drugbank_details.drugbank_id DB03151 -_pdbe_chem_comp_drugbank_details.type 'small molecule' -_pdbe_chem_comp_drugbank_details.name mu4-sulfido-quadro-tetracopper -_pdbe_chem_comp_drugbank_details.description ? -_pdbe_chem_comp_drugbank_details.cas_number ? -_pdbe_chem_comp_drugbank_details.mechanism_of_action ? - -_pdbe_chem_comp_synonyms.comp_id CUZ -_pdbe_chem_comp_synonyms.name 'μ4-sulfido-quadro-tetracopper' -_pdbe_chem_comp_synonyms.provenance DrugBank -_pdbe_chem_comp_synonyms.type ? - -_pdbe_chem_comp_drugbank_classification.comp_id CUZ -_pdbe_chem_comp_drugbank_classification.drugbank_id DB03151 -_pdbe_chem_comp_drugbank_classification.parent 'Metalloheterocyclic compounds' -_pdbe_chem_comp_drugbank_classification.kingdom 'Organic compounds' -_pdbe_chem_comp_drugbank_classification.class 'Metalloheterocyclic compounds' -_pdbe_chem_comp_drugbank_classification.superclass 'Organoheterocyclic compounds' -_pdbe_chem_comp_drugbank_classification.description -'This compound belongs to the class of organic compounds known as metalloheterocyclic compounds. These are heterocyclic compounds contain one metal ring atom.' - -loop_ -_pdbe_chem_comp_drugbank_targets.comp_id -_pdbe_chem_comp_drugbank_targets.drugbank_id -_pdbe_chem_comp_drugbank_targets.name -_pdbe_chem_comp_drugbank_targets.organism -_pdbe_chem_comp_drugbank_targets.uniprot_id -_pdbe_chem_comp_drugbank_targets.pharmacologically_active -_pdbe_chem_comp_drugbank_targets.ordinal -CUZ DB03151 Oxidoreductase 'Marinobacter hydrocarbonoclasticus' Q7SIA3 unknown 1 -CUZ DB03151 'Nitrous-oxide reductase' 'Paracoccus denitrificans' Q51705 unknown 2 - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CUZ CU1 Cu 0.000 0.000 1 -CUZ CU2 Cu 0.000 0.000 2 -CUZ CU3 Cu 0.000 0.000 3 -CUZ CU4 Cu 0.000 0.000 4 -CUZ S1 S 0.000 0.000 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CUZ CU3 CU1 SINGLE BEGINWEDGE 1 -CUZ CU4 CU1 SINGLE BEGINDASH 2 -CUZ CU1 S1 SINGLE NONE 3 -CUZ CU2 CU3 SINGLE NONE 4 -CUZ CU2 CU4 SINGLE NONE 5 -CUZ CU2 S1 SINGLE NONE 6 -CUZ CU3 CU4 SINGLE NONE 7 -CUZ CU3 S1 SINGLE NONE 8 -CUZ CU4 S1 SINGLE NONE 9 - -_pdbe_chem_comp_substructure.comp_id CUZ -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles '[Cu]12S34[Cu]5[Cu@]13[Cu@@]254' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Cu.S -_pdbe_chem_comp_substructure.substructure_inchikeys IGIWMDIIFLPFOP-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -CUZ CU1 S1 1 -CUZ CU2 S1 1 -CUZ CU3 S1 1 -CUZ CU4 S1 1 -CUZ S1 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id CUZ -_pdbe_chem_comp_rdkit_properties.exactmw 283.690 -_pdbe_chem_comp_rdkit_properties.amw 286.251 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 33.628 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.638 -_pdbe_chem_comp_rdkit_properties.CrippenMR 7.591 -_pdbe_chem_comp_rdkit_properties.chi0v 6.197 -_pdbe_chem_comp_rdkit_properties.chi1v 13.818 -_pdbe_chem_comp_rdkit_properties.chi2v 112.347 -_pdbe_chem_comp_rdkit_properties.chi3v 112.347 -_pdbe_chem_comp_rdkit_properties.chi4v 231.571 -_pdbe_chem_comp_rdkit_properties.chi0n 1.614 -_pdbe_chem_comp_rdkit_properties.chi1n 0.947 -_pdbe_chem_comp_rdkit_properties.chi2n 0.693 -_pdbe_chem_comp_rdkit_properties.chi3n 0.693 -_pdbe_chem_comp_rdkit_properties.chi4n 0.349 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.428 -_pdbe_chem_comp_rdkit_properties.kappa1 2.350 -_pdbe_chem_comp_rdkit_properties.kappa2 0.271 -_pdbe_chem_comp_rdkit_properties.kappa3 0.048 -_pdbe_chem_comp_rdkit_properties.Phi 0.127 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -CUZ UniChem DrugBank DB03151 -CUZ UniChem PDBe CUZ -CUZ UniChem ChEBI 33730 -CUZ UniChem 'Probes And Drugs' PD007670 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUZ servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CUZ CU1 S1 SING 2.35 0.09 2.35 0.09 +CUZ CU2 S1 SING 2.2 0.06 2.2 0.06 +CUZ CU3 S1 SING 2.22 0.08 2.22 0.08 +CUZ CU4 S1 SING 2.25 0.05 2.25 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CUZ acedrg 302 'dictionary generator' +CUZ 'acedrg_database' 12 'data source' +CUZ rdkit 2019.09.1 'Chemoinformatics tool' +CUZ servalcat 0.4.92 'optimization tool' +CUZ metalCoord 0.1.51 'metal coordination analysis' diff --git a/c/CZL.cif b/c/CZL.cif index b92649d657..1dc95fba84 100644 --- a/c/CZL.cif +++ b/c/CZL.cif @@ -7,284 +7,80 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CZL CZL czl NON-POLYMER 1 1 '.' +CZL CZL "L-Cluster (Fe8S9)" NON-POLYMER 9 0 . data_comp_CZL -_chem_comp.id CZL -_chem_comp.name "L-Cluster (Fe8S9)" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe8 H6 S9" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2010-11-10 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 741.393 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code CZL -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 3PDI -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -CZL FE1 FE1 FE FE 0 0 N N N N N N 9.300 41.230 5.626 FE1 CZL 1 -CZL FE2 FE2 FE FE 0 0 N N N N N N 9.297 40.573 3.044 FE2 CZL 2 -CZL FE3 FE3 FE FE 0 0 N N N N N N 10.918 39.327 4.718 FE3 CZL 3 -CZL FE4 FE4 FE FE 0 0 N N N N N N 11.347 41.875 4.089 FE4 CZL 4 -CZL FE5 FE5 FE FE 0 0 N N N N N N 12.660 40.689 2.114 FE5 CZL 5 -CZL FE6 FE6 FE FE 0 0 N N N N N N 10.580 39.511 0.970 FE6 CZL 6 -CZL FE7 FE7 FE FE 0 0 N N N N N N 12.098 38.183 2.675 FE7 CZL 7 -CZL FE8 FE8 FE FE 0 0 N N S N N N 13.022 38.795 0.251 FE8 CZL 8 -CZL S1A S1A S S 0 1 N N N N N N 9.253 42.711 3.857 S1A CZL 9 -CZL S1B S1B S S 0 1 N N N N N N 12.055 40.870 -0.078 S1B CZL 10 -CZL S2A S2A S S 0 1 N N N N N N 8.641 39.223 4.749 S2A CZL 11 -CZL S2B S2B S S 0 1 N N N N N N 8.380 40.062 1.018 S2B CZL 12 -CZL S3A S3A S S 0 1 N N N N N N 13.260 42.627 3.151 S3A CZL 13 -CZL S3B S3B S S 0 1 N N N N N N 11.299 37.365 0.717 S3B CZL 14 -CZL S4A S4A S S 0 1 N N N N N N 11.521 40.976 6.176 S4A CZL 15 -CZL S4B S4B S S 0 1 N N N N N N 14.174 38.994 2.220 S4B CZL 16 -CZL S5A S5A S S 0 1 N N N N N N 11.765 37.242 4.760 S5A CZL 17 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CZL FE1 FE FE 0.00 9.298 41.227 5.638 +CZL FE2 FE FE 0.00 9.771 40.461 3.093 +CZL FE3 FE FE 0.00 10.884 39.488 4.270 +CZL FE4 FE FE 0.00 11.334 41.762 4.119 +CZL FE5 FE FE 0.00 12.331 40.543 2.222 +CZL FE6 FE FE 0.00 10.617 39.550 0.914 +CZL FE7 FE FE 0.00 12.217 38.176 2.674 +CZL FE8 FE FE 0.00 13.022 38.804 0.275 +CZL S1A S S -2.00 9.295 42.659 3.726 +CZL S1B S S -2.00 12.095 40.964 -0.070 +CZL S2A S S -2.00 8.602 39.228 4.695 +CZL S2B S S -2.00 8.404 40.209 1.223 +CZL S3A S S -2.00 13.200 42.567 2.980 +CZL S3B S S -2.00 11.147 37.345 0.854 +CZL S4A S S -2.00 11.586 40.733 6.117 +CZL S4B S S -2.00 14.223 39.165 2.292 +CZL S5A S S -2.00 11.700 37.370 4.798 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -CZL S1A FE1 SING N N 1 2.33 0.1 2.33 0.1 -CZL S2A FE1 SING N N 4 2.33 0.1 2.33 0.1 -CZL FE1 S4A SING N N 5 2.33 0.1 2.33 0.1 -CZL S2B FE2 SING N N 6 2.33 0.1 2.33 0.1 -CZL FE2 S1A SING N N 7 2.33 0.1 2.33 0.1 -CZL FE2 S2A SING N N 10 2.33 0.1 2.33 0.1 -CZL FE3 S2A SING N N 12 2.33 0.1 2.33 0.1 -CZL FE3 S5A SING N N 13 2.33 0.1 2.33 0.1 -CZL FE3 S4A SING N N 14 2.33 0.1 2.33 0.1 -CZL S3A FE4 SING N N 16 2.33 0.1 2.33 0.1 -CZL S1A FE4 SING N N 17 2.33 0.1 2.33 0.1 -CZL FE4 S4A SING N N 18 2.33 0.1 2.33 0.1 -CZL S1B FE5 SING N N 19 2.33 0.1 2.33 0.1 -CZL FE5 S4B SING N N 21 2.33 0.1 2.33 0.1 -CZL FE5 S3A SING N N 23 2.33 0.1 2.33 0.1 -CZL S1B FE6 SING N N 24 2.33 0.1 2.33 0.1 -CZL S3B FE6 SING N N 26 2.33 0.1 2.33 0.1 -CZL FE6 S2B SING N N 27 2.33 0.1 2.33 0.1 -CZL S3B FE7 SING N N 29 2.33 0.1 2.33 0.1 -CZL S4B FE7 SING N N 30 2.33 0.1 2.33 0.1 -CZL FE7 S5A SING N N 31 2.33 0.1 2.33 0.1 -CZL S1B FE8 SING N N 32 2.33 0.1 2.33 0.1 -CZL FE8 S3B SING N N 33 2.33 0.1 2.33 0.1 -CZL FE8 S4B SING N N 34 2.33 0.1 2.33 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -CZL SMILES_CANONICAL CACTVS 3.370 S1[Fe]|23|4|5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe@@]%14%15%17 -CZL SMILES CACTVS 3.370 S1[Fe]|23|4|5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe]%14%15%17 -CZL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 S1[Fe]234[S@H]5[Fe]2678[Fe]592[S@H]3[Fe]493(S26)S[Fe]3234[Fe]1156[Fe]722(S8)[S@@H]1[Fe]5([S@@H]63)S24 -CZL SMILES "OpenEye OEToolkits" 1.7.0 S1[Fe]234S5[Fe]2678[Fe]592S3[Fe]493(S26)S[Fe]3234[Fe]1156[Fe]722(S8)S1[Fe]5(S63)S24 -CZL InChI InChI 1.03 InChI=1S/8Fe.6HS.3S/h;;;;;;;;6*1H;;; -CZL InChIKey InChI 1.03 FRFZBLMXGBLMJN-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -CZL 'Create component' 2010-11-10 RCSB -CZL 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -CZL FE1 Fe 5.572 -1.018 1 -CZL FE2 Fe 5.960 0.431 2 -CZL FE3 Fe 3.513 -1.905 3 -CZL FE4 Fe 8.059 -0.332 4 -CZL FE5 Fe 5.247 1.650 5 -CZL FE6 Fe 4.082 2.594 6 -CZL FE7 Fe 3.847 1.112 7 -CZL FE8 Fe 2.916 3.538 8 -CZL S1A S 4.855 1.905 9 -CZL S1B S 5.482 3.131 10 -CZL S2A S 3.000 -0.496 11 -CZL S2B S 5.563 2.829 12 -CZL S3A S 5.931 -1.594 13 -CZL S3B S 2.681 2.056 14 -CZL S4A S 7.670 -1.781 15 -CZL S4B S 5.013 0.168 16 -CZL S5A S 3.926 -0.386 17 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -CZL S1A FE1 SINGLE NONE 1 -CZL FE4 FE1 SINGLE NONE 2 -CZL FE3 FE1 SINGLE NONE 3 -CZL S2A FE1 SINGLE NONE 4 -CZL FE1 S4A SINGLE NONE 5 -CZL S2B FE2 SINGLE NONE 6 -CZL FE2 S1A SINGLE NONE 7 -CZL FE2 FE4 SINGLE NONE 8 -CZL FE2 FE3 SINGLE NONE 9 -CZL FE2 S2A SINGLE NONE 10 -CZL FE7 FE3 SINGLE NONE 11 -CZL FE3 S2A SINGLE NONE 12 -CZL FE3 S5A SINGLE NONE 13 -CZL FE3 S4A SINGLE NONE 14 -CZL FE5 FE4 SINGLE NONE 15 -CZL S3A FE4 SINGLE NONE 16 -CZL S1A FE4 SINGLE NONE 17 -CZL FE4 S4A SINGLE NONE 18 -CZL S1B FE5 SINGLE NONE 19 -CZL FE6 FE5 SINGLE NONE 20 -CZL FE5 S4B SINGLE NONE 21 -CZL FE5 FE7 SINGLE NONE 22 -CZL FE5 S3A SINGLE NONE 23 -CZL S1B FE6 SINGLE NONE 24 -CZL FE8 FE6 SINGLE BEGINWEDGE 25 -CZL S3B FE6 SINGLE NONE 26 -CZL FE6 S2B SINGLE NONE 27 -CZL FE6 FE7 SINGLE NONE 28 -CZL S3B FE7 SINGLE NONE 29 -CZL S4B FE7 SINGLE NONE 30 -CZL FE7 S5A SINGLE NONE 31 -CZL S1B FE8 SINGLE NONE 32 -CZL FE8 S3B SINGLE NONE 33 -CZL FE8 S4B SINGLE NONE 34 - -_pdbe_chem_comp_substructure.comp_id CZL -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S1[Fe]234[S@@H]5[Fe]678[S@H]9[Fe]526%10S[Fe]%10256[S@H]%10[Fe@@]%11%12[S@@H]2[Fe]1%1152[S@H]%12[Fe]%10261S[Fe]9371[S@@H]48' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8Fe.9S -_pdbe_chem_comp_substructure.substructure_inchikeys CSVVAMDLRWBOEA-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CZL S1A FE1 SING 2.33 0.1 2.33 0.1 +CZL S2A FE1 SING 2.33 0.1 2.33 0.1 +CZL FE1 S4A SING 2.33 0.1 2.33 0.1 +CZL S2B FE2 SING 2.33 0.1 2.33 0.1 +CZL FE2 S1A SING 2.33 0.1 2.33 0.1 +CZL FE2 S2A SING 2.33 0.1 2.33 0.1 +CZL FE3 S2A SING 2.33 0.1 2.33 0.1 +CZL FE3 S5A SING 2.33 0.1 2.33 0.1 +CZL FE3 S4A SING 2.33 0.1 2.33 0.1 +CZL S3A FE4 SING 2.33 0.1 2.33 0.1 +CZL S1A FE4 SING 2.33 0.1 2.33 0.1 +CZL FE4 S4A SING 2.33 0.1 2.33 0.1 +CZL S1B FE5 SING 2.33 0.1 2.33 0.1 +CZL FE5 S4B SING 2.33 0.1 2.33 0.1 +CZL FE5 S3A SING 2.33 0.1 2.33 0.1 +CZL S1B FE6 SING 2.33 0.1 2.33 0.1 +CZL S3B FE6 SING 2.33 0.1 2.33 0.1 +CZL FE6 S2B SING 2.33 0.1 2.33 0.1 +CZL S3B FE7 SING 2.33 0.1 2.33 0.1 +CZL S4B FE7 SING 2.33 0.1 2.33 0.1 +CZL FE7 S5A SING 2.33 0.1 2.33 0.1 +CZL S1B FE8 SING 2.33 0.1 2.33 0.1 +CZL FE8 S3B SING 2.33 0.1 2.33 0.1 +CZL FE8 S4B SING 2.33 0.1 2.33 0.1 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -CZL FE1 S1 1 -CZL FE2 S1 1 -CZL FE3 S1 1 -CZL FE4 S1 1 -CZL FE5 S1 1 -CZL FE6 S1 1 -CZL FE7 S1 1 -CZL FE8 S1 1 -CZL S1A S1 1 -CZL S1B S1 1 -CZL S2A S1 1 -CZL S2B S1 1 -CZL S3A S1 1 -CZL S3B S1 1 -CZL S4A S1 1 -CZL S4B S1 1 -CZL S5A S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id CZL -_pdbe_chem_comp_rdkit_properties.exactmw 741.275 -_pdbe_chem_comp_rdkit_properties.amw 741.411 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 6 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumAtoms 23 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 20 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 20 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 20 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 20 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 20 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 20 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 6 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 7 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 90.746 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.208 -_pdbe_chem_comp_rdkit_properties.CrippenMR 76.689 -_pdbe_chem_comp_rdkit_properties.chi0v 22.685 -_pdbe_chem_comp_rdkit_properties.chi1v 64.099 -_pdbe_chem_comp_rdkit_properties.chi2v 1342.115 -_pdbe_chem_comp_rdkit_properties.chi3v 1342.115 -_pdbe_chem_comp_rdkit_properties.chi4v 5507.315 -_pdbe_chem_comp_rdkit_properties.chi0n 12.503 -_pdbe_chem_comp_rdkit_properties.chi1n 7.164 -_pdbe_chem_comp_rdkit_properties.chi2n 7.682 -_pdbe_chem_comp_rdkit_properties.chi3n 7.682 -_pdbe_chem_comp_rdkit_properties.chi4n 8.113 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.306 -_pdbe_chem_comp_rdkit_properties.kappa1 5.899 -_pdbe_chem_comp_rdkit_properties.kappa2 0.694 -_pdbe_chem_comp_rdkit_properties.kappa3 0.071 -_pdbe_chem_comp_rdkit_properties.Phi 0.241 - -_pdbe_chem_comp_external_mappings.comp_id CZL -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id CZL +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CZL acedrg 302 'dictionary generator' +CZL 'acedrg_database' 12 'data source' +CZL rdkit 2019.09.1 'Chemoinformatics tool' +CZL servalcat 0.4.92 'optimization tool' +CZL metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -294,33 +90,26 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CZL S2A FE1 S1A 101.535 5.0 -CZL S2A FE1 S4A 101.532 5.0 -CZL S1A FE1 S4A 101.535 5.0 +CZL S2A FE1 S4A 101.535 5.0 +CZL S1A FE1 S4A 101.532 5.0 CZL S2A FE2 S1A 101.535 5.0 -CZL S2A FE2 S2B 101.535 5.0 -CZL S1A FE2 S2B 101.532 5.0 +CZL S2A FE2 S2B 101.532 5.0 +CZL S1A FE2 S2B 101.535 5.0 CZL S2A FE3 S5A 101.535 5.0 -CZL S2A FE3 S4A 101.532 5.0 -CZL S5A FE3 S4A 101.535 5.0 -CZL S1A FE4 S3A 120.001 5.0 +CZL S2A FE3 S4A 101.535 5.0 +CZL S5A FE3 S4A 101.532 5.0 +CZL S1A FE4 S3A 119.999 5.0 CZL S1A FE4 S4A 120.001 5.0 -CZL S3A FE4 S4A 119.999 5.0 +CZL S3A FE4 S4A 120.001 5.0 CZL S1B FE5 S4B 101.535 5.0 -CZL S1B FE5 S3A 101.532 5.0 -CZL S4B FE5 S3A 101.535 5.0 -CZL S1B FE6 S3B 119.999 5.0 -CZL S1B FE6 S2B 120.001 5.0 +CZL S1B FE5 S3A 101.535 5.0 +CZL S4B FE5 S3A 101.532 5.0 +CZL S1B FE6 S3B 120.001 5.0 +CZL S1B FE6 S2B 119.999 5.0 CZL S3B FE6 S2B 120.001 5.0 -CZL S3B FE7 S4B 120.001 5.0 -CZL S3B FE7 S5A 119.999 5.0 +CZL S3B FE7 S4B 119.999 5.0 +CZL S3B FE7 S5A 120.001 5.0 CZL S4B FE7 S5A 120.001 5.0 -CZL S1B FE8 S3B 101.535 5.0 -CZL S1B FE8 S4B 101.532 5.0 +CZL S1B FE8 S3B 101.532 5.0 +CZL S1B FE8 S4B 101.535 5.0 CZL S3B FE8 S4B 101.535 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CZL servalcat 0.4.62 'optimization tool' diff --git a/d/D6N.cif b/d/D6N.cif index 3e68934005..8bd0ff35c1 100644 --- a/d/D6N.cif +++ b/d/D6N.cif @@ -7,324 +7,80 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -D6N D6N d6n NON-POLYMER 1 1 '.' +D6N D6N FeV NON-POLYMER 9 0 . data_comp_D6N -_chem_comp.id D6N -_chem_comp.name FeV -_chem_comp.type NON-POLYMER -_chem_comp.formula "C Fe7 N S7 V" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2018-01-02 -_chem_comp.pdbx_modified_date 2018-03-23 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 692.329 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code D6N -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6FEA -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -D6N FE1 FE1 FE FE 0 0 N N N N N N 111.016 0.241 98.315 FE1 D6N 1 -D6N S1A S1 S S 0 1 N N N N N N 108.848 0.273 97.508 S1A D6N 2 -D6N S2A S2 S S 0 1 N N N N N N 111.463 2.414 98.626 S2A D6N 3 -D6N S4A S3 S S 0 1 N N N N N N 111.076 -0.677 100.451 S4A D6N 4 -D6N FE2 FE2 FE FE 0 0 N N N N N N 109.190 2.198 98.592 FE2 D6N 5 -D6N FE3 FE3 FE FE 0 0 N N N N N N 110.766 1.572 100.619 FE3 D6N 6 -D6N FE4 FE4 FE FE 0 0 N N N N N N 108.917 -0.124 99.793 FE4 D6N 7 -D6N CX C1 C C 0 1 N N N N N N 108.776 1.764 100.522 CX D6N 8 -D6N S5A S4 S S 0 1 N N N N N N 111.305 2.675 102.479 S5A D6N 9 -D6N FE5 FE5 FE FE 0 0 N N N N N N 107.115 1.092 101.540 FE5 D6N 10 -D6N FE6 FE6 FE FE 0 0 N N N N N N 107.486 3.314 100.276 FE6 D6N 11 -D6N FE7 FE7 FE FE 0 0 N N N N N N 109.076 2.721 102.220 FE7 D6N 12 -D6N S1B S5 S S 0 1 N N N N N N 105.479 2.543 100.897 S1B D6N 13 -D6N S3B S6 S S 0 1 N N N N N N 108.099 4.746 101.861 S3B D6N 14 -D6N S4B S7 S S 0 1 N N N N N N 107.774 1.611 103.640 S4B D6N 15 -D6N V1 V1 V V 0 1 N N N N N N 106.464 3.358 102.872 V1 D6N 16 -D6N N2B N1 N N 0 1 N N N N N N 107.960 3.778 98.381 N2B D6N 17 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D6N FE1 FE FE 0.00 111.013 0.204 98.309 +D6N S1A S S -2.00 108.829 0.192 97.470 +D6N S2A S S -2.00 111.522 2.472 98.579 +D6N S4A S S -2.00 111.094 -0.736 100.450 +D6N FE2 FE FE 0.00 109.194 2.240 98.542 +D6N FE3 FE FE 0.00 110.824 1.582 100.627 +D6N FE4 FE FE 0.00 108.917 -0.212 99.774 +D6N CX C C -4.00 108.752 1.727 100.508 +D6N S5A S S -2.00 111.416 2.768 102.555 +D6N FE5 FE FE 0.00 107.089 1.019 101.538 +D6N FE6 FE FE 0.00 107.476 3.347 100.238 +D6N FE7 FE FE 0.00 109.092 2.761 102.281 +D6N S1B S S -2.00 105.394 2.490 100.876 +D6N S3B S S -2.00 108.116 4.854 101.909 +D6N S4B S S -2.00 107.749 1.507 103.730 +D6N V1 V V 0.00 106.421 3.395 102.908 +D6N N2B N N -3.00 107.949 3.829 98.323 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -D6N FE1 S1A SING N N 1 2.28 0.04 2.28 0.04 -D6N FE1 S2A SING N N 2 2.27 0.04 2.27 0.04 -D6N FE1 S4A SING N N 3 2.28 0.04 2.28 0.04 -D6N S1A FE2 SING N N 4 2.25 0.01 2.25 0.01 -D6N S1A FE4 SING N N 5 2.33 0.06 2.33 0.06 -D6N S2A FE2 SING N N 6 2.25 0.01 2.25 0.01 -D6N S2A FE3 SING N N 7 2.25 0.01 2.25 0.01 -D6N S4A FE3 SING N N 8 2.25 0.01 2.25 0.01 -D6N S4A FE4 SING N N 9 2.33 0.06 2.33 0.06 -D6N FE2 CX SING N N 10 2.04 0.06 2.04 0.06 -D6N FE2 N2B SING N N 11 0.00 0.00 0.00 0.00 -D6N FE3 CX SING N N 12 2.04 0.06 2.04 0.06 -D6N FE3 S5A SING N N 13 2.25 0.01 2.25 0.01 -D6N FE4 CX SING N N 14 1.88 0.08 1.88 0.08 -D6N CX FE5 SING N N 15 1.88 0.08 1.88 0.08 -D6N CX FE6 SING N N 16 2.04 0.06 2.04 0.06 -D6N CX FE7 SING N N 17 2.0 0.13 2.0 0.13 -D6N S5A FE7 SING N N 18 2.33 0.04 2.33 0.04 -D6N FE5 S1B SING N N 19 2.33 0.06 2.33 0.06 -D6N FE5 S4B SING N N 20 2.33 0.06 2.33 0.06 -D6N FE6 S1B SING N N 21 2.25 0.01 2.25 0.01 -D6N FE6 S3B SING N N 22 2.25 0.01 2.25 0.01 -D6N FE6 N2B SING N N 23 0.00 0.00 0.00 0.00 -D6N FE7 S3B SING N N 24 2.33 0.04 2.33 0.04 -D6N FE7 S4B SING N N 25 2.33 0.04 2.33 0.04 -D6N S1B V1 SING N N 26 2.43 0.09 2.43 0.09 -D6N S3B V1 SING N N 27 2.43 0.09 2.43 0.09 -D6N S4B V1 SING N N 28 2.43 0.09 2.43 0.09 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -D6N InChI InChI 1.03 InChI=1S/C.7Fe.HN.7S.V/h;;;;;;;;1H;;;;;;;; -D6N InChIKey InChI 1.03 YNVNIECPQFRAMK-UHFFFAOYSA-N -D6N SMILES_CANONICAL CACTVS 3.385 N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[Fe]4S[Fe]5S2 -D6N SMILES CACTVS 3.385 N[Fe]1S[V]2S[Fe][C]1345[Fe]S[Fe]3S[Fe]S[Fe]4S[Fe]5S2 -D6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 C12345[Fe]6[S]7[Fe]18[N][Fe]29[S]1[Fe]3[S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81 -D6N SMILES "OpenEye OEToolkits" 2.0.6 C12345[Fe]6[S]7[Fe]18[N][Fe]29[S]1[Fe]3[S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -D6N 'Create component' 2018-01-02 EBI -D6N 'Initial release' 2018-03-28 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -D6N FE1 Fe 0.000 0.000 1 -D6N S1A S 1.500 0.000 2 -D6N S2A S 0.394 0.638 3 -D6N S4A S 0.000 1.500 4 -D6N FE2 Fe 1.894 0.638 5 -D6N FE3 Fe 0.394 2.138 6 -D6N FE4 Fe 1.500 1.500 7 -D6N CX C 1.894 2.138 8 -D6N S5A S 0.000 4.500 9 -D6N FE5 Fe 1.500 4.500 10 -D6N FE6 Fe 3.000 3.000 11 -D6N FE7 Fe 1.500 4.500 12 -D6N S1B S 3.000 4.500 13 -D6N S3B S 3.000 4.500 14 -D6N S4B S 1.500 6.000 15 -D6N V1 V 3.000 6.000 16 -D6N N2B N 3.000 1.500 17 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -D6N FE1 S1A SINGLE NONE 1 -D6N FE1 S2A SINGLE NONE 2 -D6N FE1 S4A SINGLE NONE 3 -D6N S1A FE2 SINGLE NONE 4 -D6N S1A FE4 SINGLE NONE 5 -D6N S2A FE2 SINGLE NONE 6 -D6N S2A FE3 SINGLE NONE 7 -D6N S4A FE3 SINGLE NONE 8 -D6N S4A FE4 SINGLE NONE 9 -D6N FE2 CX SINGLE NONE 10 -D6N FE2 N2B SINGLE BEGINWEDGE 11 -D6N FE3 CX SINGLE NONE 12 -D6N FE3 S5A SINGLE BEGINWEDGE 13 -D6N FE4 CX SINGLE NONE 14 -D6N CX FE5 SINGLE NONE 15 -D6N CX FE6 SINGLE NONE 16 -D6N CX FE7 SINGLE NONE 17 -D6N FE7 S5A SINGLE BEGINWEDGE 18 -D6N FE5 S1B SINGLE NONE 19 -D6N FE5 S4B SINGLE NONE 20 -D6N FE6 S1B SINGLE NONE 21 -D6N FE6 S3B SINGLE NONE 22 -D6N FE6 N2B SINGLE BEGINDASH 23 -D6N FE7 S3B SINGLE NONE 24 -D6N FE7 S4B SINGLE NONE 25 -D6N S1B V1 SINGLE NONE 26 -D6N S3B V1 SINGLE NONE 27 -D6N S4B V1 SINGLE NONE 28 - -_pdbe_chem_comp_substructure.comp_id D6N -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'[N]1[Fe@@-]23[S]4[V]5[S]6[Fe-]4[C+6]2478[Fe-]2[S]9[Fe]%10[S]2[Fe@@-]4(S[Fe@-]67[S]53)[S]%10[Fe@@-]198' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.N.7S.V/q+6;;6*-1;;;;;;;;;' -_pdbe_chem_comp_substructure.substructure_inchikeys KSJOVTXBUUJROY-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -D6N FE1 S1 1 -D6N S1A S1 1 -D6N S2A S1 1 -D6N S4A S1 1 -D6N FE2 S1 1 -D6N FE3 S1 1 -D6N FE4 S1 1 -D6N CX S1 1 -D6N S5A S1 1 -D6N FE5 S1 1 -D6N FE6 S1 1 -D6N FE7 S1 1 -D6N S1B S1 1 -D6N S3B S1 1 -D6N S4B S1 1 -D6N V1 S1 1 -D6N N2B S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id D6N -_pdbe_chem_comp_rdkit_properties.exactmw 691.299 -_pdbe_chem_comp_rdkit_properties.amw 692.344 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 14 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 14 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 14 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 4 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 127.263 -_pdbe_chem_comp_rdkit_properties.tpsa 14.100 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.118 -_pdbe_chem_comp_rdkit_properties.CrippenMR 58.514 -_pdbe_chem_comp_rdkit_properties.chi0v 21.569 -_pdbe_chem_comp_rdkit_properties.chi1v 42.803 -_pdbe_chem_comp_rdkit_properties.chi2v 355.416 -_pdbe_chem_comp_rdkit_properties.chi3v 355.416 -_pdbe_chem_comp_rdkit_properties.chi4v 893.745 -_pdbe_chem_comp_rdkit_properties.chi0n 6.727 -_pdbe_chem_comp_rdkit_properties.chi1n 4.378 -_pdbe_chem_comp_rdkit_properties.chi2n 4.472 -_pdbe_chem_comp_rdkit_properties.chi3n 4.472 -_pdbe_chem_comp_rdkit_properties.chi4n 4.088 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.631 -_pdbe_chem_comp_rdkit_properties.kappa1 10.091 -_pdbe_chem_comp_rdkit_properties.kappa2 1.757 -_pdbe_chem_comp_rdkit_properties.kappa3 0.277 -_pdbe_chem_comp_rdkit_properties.Phi 1.043 - -_pdbe_chem_comp_external_mappings.comp_id D6N -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id D6N - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -D6N S1A FE1 S2A 109.495 7.609 -D6N S1A FE1 S4A 109.495 7.609 -D6N S2A FE1 S4A 109.495 7.609 -D6N S2A FE2 CX 109.471 5.0 -D6N S2A FE2 S1A 109.471 5.0 -D6N CX FE2 S1A 109.471 5.0 -D6N S2A FE3 S4A 109.471 5.0 -D6N S2A FE3 CX 109.471 5.0 -D6N S2A FE3 S5A 109.471 5.0 -D6N S4A FE3 CX 109.471 5.0 -D6N S4A FE3 S5A 109.471 5.0 -D6N CX FE3 S5A 109.471 5.0 -D6N CX FE4 S4A 109.471 5.0 -D6N CX FE4 S1A 109.471 5.0 -D6N S4A FE4 S1A 109.471 5.0 -D6N S1B FE5 CX 109.471 5.0 -D6N S1B FE5 S4B 109.471 5.0 -D6N CX FE5 S4B 109.471 5.0 -D6N S1B FE6 CX 109.471 5.0 -D6N S1B FE6 S3B 109.471 5.0 -D6N CX FE6 S3B 109.471 5.0 -D6N CX FE7 S3B 90.0 5.0 -D6N CX FE7 S4B 90.0 5.0 -D6N CX FE7 S5A 90.0 5.0 -D6N S3B FE7 S4B 119.999 5.0 -D6N S3B FE7 S5A 120.001 5.0 -D6N S4B FE7 S5A 120.001 5.0 -D6N S1B V1 S3B 90.0 5.0 -D6N S1B V1 S4B 90.0 5.0 -D6N S3B V1 S4B 90.0 5.0 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D6N FE1 S1A SING 2.340 0.04 2.340 0.04 +D6N FE1 S2A SING 2.340 0.04 2.340 0.04 +D6N FE1 S4A SING 2.340 0.04 2.340 0.04 +D6N S1A FE2 SING 2.340 0.04 2.340 0.04 +D6N S1A FE4 SING 2.340 0.04 2.340 0.04 +D6N S2A FE2 SING 2.340 0.04 2.340 0.04 +D6N S2A FE3 SING 2.340 0.04 2.340 0.04 +D6N S4A FE3 SING 2.340 0.04 2.340 0.04 +D6N S4A FE4 SING 2.340 0.04 2.340 0.04 +D6N FE2 CX SING 2.080 0.04 2.080 0.04 +D6N FE2 N2B SING 2.030 0.04 2.030 0.04 +D6N FE3 CX SING 2.080 0.04 2.080 0.04 +D6N FE3 S5A SING 2.340 0.04 2.340 0.04 +D6N FE4 CX SING 2.080 0.04 2.080 0.04 +D6N CX FE5 SING 2.080 0.04 2.080 0.04 +D6N CX FE6 SING 2.080 0.04 2.080 0.04 +D6N CX FE7 SING 2.080 0.04 2.080 0.04 +D6N S5A FE7 SING 2.340 0.04 2.340 0.04 +D6N FE5 S1B SING 2.340 0.04 2.340 0.04 +D6N FE5 S4B SING 2.340 0.04 2.340 0.04 +D6N FE6 S1B SING 2.340 0.04 2.340 0.04 +D6N FE6 S3B SING 2.340 0.04 2.340 0.04 +D6N FE6 N2B SING 2.030 0.04 2.030 0.04 +D6N FE7 S3B SING 2.340 0.04 2.340 0.04 +D6N FE7 S4B SING 2.340 0.04 2.340 0.04 +D6N S1B V1 SING 2.450 0.04 2.450 0.04 +D6N S3B V1 SING 2.450 0.04 2.450 0.04 +D6N S4B V1 SING 2.450 0.04 2.450 0.04 loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D6N servalcat 0.4.62 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D6N acedrg 302 "dictionary generator" +D6N acedrg_database 12 "data source" +D6N rdkit 2019.09.1 "Chemoinformatics tool" +D6N servalcat 0.4.92 'optimization tool' diff --git a/d/DVT.cif b/d/DVT.cif index 6d0d7bcf32..b799e4809c 100644 --- a/d/DVT.cif +++ b/d/DVT.cif @@ -7,313 +7,137 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -DVT DVT dvt NON-POLYMER 1 1 '.' +DVT DVT DECAVANADATE NON-POLYMER 28 0 . data_comp_DVT -_chem_comp.id DVT -_chem_comp.name DECAVANADATE -_chem_comp.type NON-POLYMER -_chem_comp.formula "O28 V10" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -6 -_chem_comp.pdbx_initial_date 2005-09-01 -_chem_comp.pdbx_modified_date 2018-07-10 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 957.398 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code DVT -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 2D1G -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -DVT O28 O28 O O 0 1 N N N N N N 19.032 93.588 16.264 O28 DVT 1 -DVT V10 V10 V V 0 1 N N N N N N 19.640 94.824 15.435 V10 DVT 2 -DVT O18 O18 O O 0 1 N N N N N N 18.170 95.299 14.279 O18 DVT 3 -DVT O15 O15 O O 0 1 N N N N N N 19.600 96.272 16.592 O15 DVT 4 -DVT V1 V1 V V 0 1 N N N N N N 20.314 97.887 15.921 V1 DVT 5 -DVT O5 O5 O O 0 1 N N N N N N 20.188 98.937 17.115 O5 DVT 6 -DVT O27 O27 O O 0 1 N N N N N N 21.514 94.472 15.585 O27 DVT 7 -DVT V9 V9 V V 0 1 N N N N N N 22.559 95.915 15.047 V9 DVT 8 -DVT O2 O2 O O -1 1 N N N N N N 20.605 96.404 14.139 O2 DVT 9 -DVT O4 O4 O O 0 1 N N N N N N 22.170 97.433 15.994 O4 DVT 10 -DVT O8 O8 O O -1 1 N N N N N N 23.115 97.316 13.716 O8 DVT 11 -DVT O26 O26 O O 0 1 N N N N N N 23.996 95.555 15.661 O26 DVT 12 -DVT O24 O24 O O -1 1 N N N N N N 22.647 94.866 13.332 O24 DVT 13 -DVT V7 V7 V V 0 1 N N N N N N 23.771 96.121 12.191 V7 DVT 14 -DVT O11 O11 O O 0 1 N N N N N N 24.095 97.694 11.347 O11 DVT 15 -DVT O25 O25 O O 0 1 N N N N N N 25.235 95.811 12.776 O25 DVT 16 -DVT O21 O21 O O 0 1 N N N N N N 23.504 94.785 10.989 O21 DVT 17 -DVT V6 V6 V V 0 1 N N N N N N 22.016 95.117 9.834 V6 DVT 18 -DVT O19 O19 O O 0 1 N N N N N N 20.158 95.590 9.667 O19 DVT 19 -DVT O22 O22 O O 0 1 N N N N N N 22.230 94.040 8.668 O22 DVT 20 -DVT O6 O6 O O 0 1 N N N N N N 22.671 96.724 9.134 O6 DVT 21 -DVT V8 V8 V V 0 1 N N N N N N 20.837 94.979 12.651 V8 DVT 22 -DVT O20 O20 O O 0 1 N N N N N N 21.116 93.998 11.284 O20 DVT 23 -DVT O23 O23 O O 0 1 N N N N N N 20.141 93.841 13.686 O23 DVT 24 -DVT O16 O16 O O -1 1 N N N N N N 21.674 96.577 11.607 O16 DVT 25 -DVT V5 V5 V V 0 1 N N N N N N 22.599 98.161 10.281 V5 DVT 26 -DVT O14 O14 O O 0 1 N N N N N N 23.159 99.405 9.406 O14 DVT 27 -DVT O7 O7 O O 0 1 N N N N N N 22.135 99.141 12.050 O7 DVT 28 -DVT V2 V2 V V 0 1 N N N N N N 21.444 98.012 13.089 V2 DVT 29 -DVT O1 O1 O O 0 1 N N N N N N 21.133 99.014 14.448 O1 DVT 30 -DVT O17 O17 O O -1 1 N N N N N N 19.167 95.718 12.025 O17 DVT 31 -DVT V4 V4 V V 0 1 N N N N N N 19.724 97.088 10.648 V4 DVT 32 -DVT O13 O13 O O 0 1 N N N N N N 20.736 98.546 10.163 O13 DVT 33 -DVT O12 O12 O O 0 1 N N N N N N 18.253 97.460 10.039 O12 DVT 34 -DVT O9 O9 O O -1 1 N N N N N N 19.643 98.134 12.376 O9 DVT 35 -DVT V3 V3 V V 0 1 N N N N N N 18.537 96.939 13.553 V3 DVT 36 -DVT O3 O3 O O 0 1 N N N N N N 18.816 98.264 14.777 O3 DVT 37 -DVT O10 O10 O O 0 1 N N N N N N 17.053 97.288 13.010 O10 DVT 38 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DVT O28 O O -2.00 19.458 94.074 15.870 +DVT V10 V V 0.00 20.021 95.280 14.945 +DVT O18 O O -2.00 18.525 95.525 14.387 +DVT O15 O O -2.00 19.895 96.349 16.156 +DVT V1 V V 0.00 20.519 97.566 15.290 +DVT O5 O O -2.00 20.264 98.638 16.478 +DVT O27 O O -2.00 21.649 94.863 15.509 +DVT V9 V V 0.00 22.132 96.086 14.561 +DVT O2 O O -2.00 20.661 96.349 13.910 +DVT O4 O O -2.00 22.012 97.172 15.759 +DVT O8 O O -2.00 22.847 97.165 13.587 +DVT O26 O O -2.00 23.805 95.666 15.478 +DVT O24 O O -2.00 22.486 94.894 13.171 +DVT V7 V V 0.00 23.105 96.148 12.343 +DVT O11 O O -2.00 23.780 97.536 11.288 +DVT O25 O O -2.00 24.982 95.718 12.745 +DVT O21 O O -2.00 23.252 95.196 11.037 +DVT V6 V V 0.00 21.815 95.521 10.367 +DVT O19 O O -2.00 20.312 95.893 9.890 +DVT O22 O O -2.00 22.091 94.469 9.166 +DVT O6 O O -2.00 22.451 96.782 9.574 +DVT V8 V V 0.00 20.957 95.243 12.753 +DVT O20 O O -2.00 21.090 94.208 11.510 +DVT O23 O O -2.00 20.338 93.997 13.585 +DVT O16 O O -2.00 21.671 96.586 11.724 +DVT V5 V V 0.00 22.253 97.804 10.819 +DVT O14 O O -2.00 22.979 99.338 9.879 +DVT O7 O O -2.00 21.991 98.714 12.137 +DVT V2 V V 0.00 21.354 97.582 13.107 +DVT O1 O O -2.00 21.135 98.675 14.284 +DVT O17 O O -2.00 19.246 95.652 11.960 +DVT V4 V V 0.00 19.896 96.877 11.109 +DVT O13 O O -2.00 20.523 98.304 10.072 +DVT O12 O O -2.00 18.492 97.138 10.343 +DVT O9 O O -2.00 19.639 97.998 12.259 +DVT V3 V V 0.00 19.131 96.729 13.489 +DVT O3 O O -2.00 18.892 97.861 14.625 +DVT O10 O O -2.00 17.558 96.967 13.182 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -DVT O28 V10 DOUB N N 1 1.94 0.15 1.94 0.15 -DVT V10 O18 SING N N 2 1.94 0.15 1.94 0.15 -DVT V10 O15 SING N N 3 1.62 0.03 1.62 0.03 -DVT V10 O27 SING N N 4 1.94 0.15 1.94 0.15 -DVT V10 O2 SING N N 5 1.62 0.03 1.62 0.03 -DVT V10 O23 SING N N 6 1.62 0.03 1.62 0.03 -DVT O18 V3 SING N N 7 1.62 0.03 1.62 0.03 -DVT O15 V1 SING N N 8 1.62 0.03 1.62 0.03 -DVT V1 O5 DOUB N N 9 1.62 0.03 1.62 0.03 -DVT V1 O2 SING N N 10 1.62 0.03 1.62 0.03 -DVT V1 O4 SING N N 11 1.94 0.15 1.94 0.15 -DVT V1 O1 SING N N 12 1.94 0.15 1.94 0.15 -DVT V1 O3 SING N N 13 1.94 0.15 1.94 0.15 -DVT O27 V9 SING N N 14 1.62 0.03 1.62 0.03 -DVT V9 O2 SING N N 15 1.94 0.15 1.94 0.15 -DVT V9 O4 SING N N 16 1.62 0.03 1.62 0.03 -DVT V9 O8 SING N N 17 1.62 0.03 1.62 0.03 -DVT V9 O26 DOUB N N 18 1.62 0.03 1.62 0.03 -DVT V9 O24 SING N N 19 1.94 0.15 1.94 0.15 -DVT O2 V8 SING N N 20 1.62 0.03 1.62 0.03 -DVT O2 V2 SING N N 21 1.62 0.03 1.62 0.03 -DVT O2 V3 SING N N 22 1.62 0.03 1.62 0.03 -DVT O8 V7 SING N N 23 1.94 0.15 1.94 0.15 -DVT O8 V2 SING N N 24 1.62 0.03 1.62 0.03 -DVT O24 V7 SING N N 25 1.62 0.03 1.62 0.03 -DVT O24 V8 SING N N 26 1.62 0.03 1.62 0.03 -DVT V7 O11 SING N N 27 1.62 0.03 1.62 0.03 -DVT V7 O25 DOUB N N 28 1.62 0.03 1.62 0.03 -DVT V7 O21 SING N N 29 1.62 0.03 1.62 0.03 -DVT V7 O16 SING N N 30 1.62 0.03 1.62 0.03 -DVT O11 V5 SING N N 31 1.62 0.03 1.62 0.03 -DVT O21 V6 SING N N 32 1.62 0.03 1.62 0.03 -DVT V6 O19 SING N N 33 1.94 0.15 1.94 0.15 -DVT V6 O22 DOUB N N 34 1.62 0.03 1.62 0.03 -DVT V6 O6 SING N N 35 1.94 0.15 1.94 0.15 -DVT V6 O20 SING N N 36 1.94 0.15 1.94 0.15 -DVT V6 O16 SING N N 37 1.62 0.03 1.62 0.03 -DVT O19 V4 SING N N 38 1.94 0.15 1.94 0.15 -DVT O6 V5 SING N N 39 1.62 0.03 1.62 0.03 -DVT V8 O20 SING N N 40 1.94 0.15 1.94 0.15 -DVT V8 O23 SING N N 41 1.62 0.03 1.62 0.03 -DVT V8 O16 SING N N 42 1.62 0.03 1.62 0.03 -DVT V8 O17 SING N N 43 1.94 0.15 1.94 0.15 -DVT O7 V5 SING N N 44 1.62 0.03 1.62 0.03 -DVT O7 V2 SING N N 45 1.62 0.03 1.62 0.03 -DVT V5 O14 DOUB N N 46 1.62 0.03 1.62 0.03 -DVT V5 O16 SING N N 47 1.62 0.03 1.62 0.03 -DVT V5 O13 SING N N 48 1.94 0.15 1.94 0.15 -DVT O16 V2 SING N N 49 1.62 0.03 1.62 0.03 -DVT O16 V4 SING N N 50 1.62 0.03 1.62 0.03 -DVT V2 O1 SING N N 51 1.62 0.03 1.62 0.03 -DVT V2 O9 SING N N 52 1.62 0.03 1.62 0.03 -DVT O17 V4 SING N N 53 1.94 0.15 1.94 0.15 -DVT O17 V3 SING N N 54 1.94 0.15 1.94 0.15 -DVT V4 O13 SING N N 55 1.62 0.03 1.62 0.03 -DVT V4 O12 DOUB N N 56 1.94 0.15 1.94 0.15 -DVT V4 O9 SING N N 57 1.62 0.03 1.62 0.03 -DVT O9 V3 SING N N 58 1.62 0.03 1.62 0.03 -DVT V3 O3 SING N N 59 1.62 0.03 1.62 0.03 -DVT V3 O10 DOUB N N 60 1.94 0.15 1.94 0.15 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -DVT InChI InChI 1.03 InChI=1S/28O.10V/q;;;;;;;;;;;;;;8*-1;4*+1;2*+4;10*-1 -DVT InChIKey InChI 1.03 WOYKCMUEHQAMTC-UHFFFAOYSA-N -DVT SMILES_CANONICAL CACTVS 3.385 "[O-][V-]1234O[V-]567([O-])O[V-]89([O-])(O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15%16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19%20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(O5)[O+]%19[V-]%23(O%17)([O+4]6)([O+]8%12)[O]379%22[V-]%10%21(O4)(O%15)[O+4]%13%16%18%20%23" -DVT SMILES CACTVS 3.385 "[O-][V-]1234O[V-]567([O-])O[V-]89([O-])(O1)[O+]%10[V-]%11%12%13([O-])O[V-]%14%15%16([O-])O[V-]%17%18([O-])(O%11)O[V-]%19%20([O-])(O%14)[O+]%21[V-]%22([O-])(O2)(O5)[O+]%19[V-]%23(O%17)([O+4]6)([O+]8%12)[O]379%22[V-]%10%21(O4)(O%15)[O+4]%13%16%18%20%23" -DVT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O-][V-]1234O[V-]567(O1891[V-]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11%12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]953([O+4]6)O[V-]%13(O%11)(O2)(O[V-]%142(O%12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-])[O-])[O-])[O-])[O-])[O-]" -DVT SMILES "OpenEye OEToolkits" 1.7.6 "[O-][V-]1234O[V-]567(O1891[V-]%10(O2)(O5)([O+]2[V-]858(O3)O[V-]3%11%12([O+4]55%13%14[V-]22(O3)([O+]%10[V-]953([O+4]6)O[V-]%13(O%11)(O2)(O[V-]%142(O%12)([O+]8[V-]1([O+]32)(O4)(O7)[O-])[O-])[O-])[O-])[O-])[O-])[O-]" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -DVT 'Create component' 2005-09-01 RCSB -DVT 'Other modification' 2018-07-11 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -DVT O28 O 4.740 1.757 1 -DVT V10 V 5.510 1.770 2 -DVT O18 O 6.764 1.046 3 -DVT O15 O 4.473 0.513 4 -DVT V1 V 4.473 -1.055 5 -DVT O5 O 1.391 -4.950 6 -DVT O27 O 4.255 1.046 7 -DVT V9 V 4.255 -0.402 8 -DVT O2 O 5.510 -0.857 9 -DVT O4 O 3.000 -1.127 10 -DVT O8 O 11.456 0.069 11 -DVT O26 O 7.130 -5.335 12 -DVT O24 O 5.710 5.118 13 -DVT V7 V 12.206 1.368 14 -DVT O11 O 12.956 2.668 15 -DVT O25 O 13.505 0.619 16 -DVT O21 O 12.956 2.668 17 -DVT V6 V 11.657 3.417 18 -DVT O19 O 10.357 4.167 19 -DVT O22 O 11.268 4.866 20 -DVT O6 O 13.128 3.711 21 -DVT V8 V 7.009 4.368 22 -DVT O20 O 8.261 5.195 23 -DVT O23 O 5.561 3.980 24 -DVT O16 O 10.907 2.118 25 -DVT V5 V 11.657 3.417 26 -DVT O14 O 12.968 4.145 27 -DVT O7 O 11.606 1.208 28 -DVT V2 V 10.157 0.819 29 -DVT O1 O 9.407 -0.480 30 -DVT O17 O 8.308 3.618 31 -DVT V4 V 9.608 2.868 32 -DVT O13 O 10.357 4.167 33 -DVT O12 O 9.219 4.317 34 -DVT O9 O 8.858 1.569 35 -DVT V3 V 6.764 -0.402 36 -DVT O3 O 5.831 -1.770 37 -DVT O10 O 6.850 2.472 38 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DVT O28 V10 DOUB 1.62 0.03 1.62 0.03 +DVT V10 O18 SING 1.62 0.03 1.62 0.03 +DVT V10 O15 SING 1.62 0.03 1.62 0.03 +DVT V10 O27 SING 1.94 0.15 1.94 0.15 +DVT V10 O2 SING 1.62 0.03 1.62 0.03 +DVT V10 O23 SING 1.94 0.15 1.94 0.15 +DVT O18 V3 SING 1.62 0.03 1.62 0.03 +DVT O15 V1 SING 1.62 0.03 1.62 0.03 +DVT V1 O5 DOUB 1.62 0.03 1.62 0.03 +DVT V1 O2 SING 1.94 0.15 1.94 0.15 +DVT V1 O4 SING 1.62 0.03 1.62 0.03 +DVT V1 O1 SING 1.62 0.03 1.62 0.03 +DVT V1 O3 SING 1.94 0.15 1.94 0.15 +DVT O27 V9 SING 1.62 0.03 1.62 0.03 +DVT V9 O2 SING 1.62 0.03 1.62 0.03 +DVT V9 O4 SING 1.62 0.03 1.62 0.03 +DVT V9 O8 SING 1.62 0.03 1.62 0.03 +DVT V9 O26 DOUB 1.94 0.15 1.94 0.15 +DVT V9 O24 SING 1.94 0.15 1.94 0.15 +DVT O2 V8 SING 1.62 0.03 1.62 0.03 +DVT O2 V2 SING 1.62 0.03 1.62 0.03 +DVT O2 V3 SING 1.62 0.03 1.62 0.03 +DVT O8 V7 SING 1.62 0.03 1.62 0.03 +DVT O8 V2 SING 1.62 0.03 1.62 0.03 +DVT O24 V7 SING 1.62 0.03 1.62 0.03 +DVT O24 V8 SING 1.62 0.03 1.62 0.03 +DVT V7 O11 SING 1.94 0.15 1.94 0.15 +DVT V7 O25 DOUB 1.94 0.15 1.94 0.15 +DVT V7 O21 SING 1.62 0.03 1.62 0.03 +DVT V7 O16 SING 1.62 0.03 1.62 0.03 +DVT O11 V5 SING 1.62 0.03 1.62 0.03 +DVT O21 V6 SING 1.62 0.03 1.62 0.03 +DVT V6 O19 SING 1.62 0.03 1.62 0.03 +DVT V6 O22 DOUB 1.62 0.03 1.62 0.03 +DVT V6 O6 SING 1.62 0.03 1.62 0.03 +DVT V6 O20 SING 1.94 0.15 1.94 0.15 +DVT V6 O16 SING 1.94 0.15 1.94 0.15 +DVT O19 V4 SING 1.62 0.03 1.62 0.03 +DVT O6 V5 SING 1.62 0.03 1.62 0.03 +DVT V8 O20 SING 1.62 0.03 1.62 0.03 +DVT V8 O23 SING 1.62 0.03 1.62 0.03 +DVT V8 O16 SING 1.94 0.15 1.94 0.15 +DVT V8 O17 SING 1.94 0.15 1.94 0.15 +DVT O7 V5 SING 1.62 0.03 1.62 0.03 +DVT O7 V2 SING 1.62 0.03 1.62 0.03 +DVT V5 O14 DOUB 1.94 0.15 1.94 0.15 +DVT V5 O16 SING 1.62 0.03 1.62 0.03 +DVT V5 O13 SING 1.94 0.15 1.94 0.15 +DVT O16 V2 SING 1.94 0.15 1.94 0.15 +DVT O16 V4 SING 1.94 0.15 1.94 0.15 +DVT V2 O1 SING 1.62 0.03 1.62 0.03 +DVT V2 O9 SING 1.94 0.15 1.94 0.15 +DVT O17 V4 SING 1.62 0.03 1.62 0.03 +DVT O17 V3 SING 1.94 0.15 1.94 0.15 +DVT V4 O13 SING 1.94 0.15 1.94 0.15 +DVT V4 O12 DOUB 1.62 0.03 1.62 0.03 +DVT V4 O9 SING 1.62 0.03 1.62 0.03 +DVT O9 V3 SING 1.94 0.15 1.94 0.15 +DVT V3 O3 SING 1.62 0.03 1.62 0.03 +DVT V3 O10 DOUB 1.62 0.03 1.62 0.03 loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -DVT O28 V10 DOUBLE NONE 1 -DVT V10 O18 SINGLE NONE 2 -DVT V10 O15 SINGLE NONE 3 -DVT V10 O27 SINGLE NONE 4 -DVT V10 O2 SINGLE NONE 5 -DVT V10 O23 SINGLE NONE 6 -DVT O18 V3 SINGLE NONE 7 -DVT O15 V1 SINGLE NONE 8 -DVT V1 O5 DOUBLE NONE 9 -DVT V1 O2 SINGLE NONE 10 -DVT V1 O4 SINGLE NONE 11 -DVT V1 O1 SINGLE NONE 12 -DVT V1 O3 SINGLE NONE 13 -DVT O27 V9 SINGLE NONE 14 -DVT V9 O2 SINGLE NONE 15 -DVT V9 O4 SINGLE NONE 16 -DVT V9 O8 SINGLE NONE 17 -DVT V9 O26 DOUBLE NONE 18 -DVT V9 O24 SINGLE NONE 19 -DVT O2 V8 SINGLE NONE 20 -DVT O2 V2 SINGLE NONE 21 -DVT O2 V3 SINGLE NONE 22 -DVT O8 V7 SINGLE NONE 23 -DVT O8 V2 SINGLE NONE 24 -DVT O24 V7 SINGLE NONE 25 -DVT O24 V8 SINGLE NONE 26 -DVT V7 O11 SINGLE NONE 27 -DVT V7 O25 DOUBLE NONE 28 -DVT V7 O21 SINGLE NONE 29 -DVT V7 O16 SINGLE NONE 30 -DVT O11 V5 SINGLE NONE 31 -DVT O21 V6 SINGLE NONE 32 -DVT V6 O19 SINGLE NONE 33 -DVT V6 O22 DOUBLE NONE 34 -DVT V6 O6 SINGLE NONE 35 -DVT V6 O20 SINGLE NONE 36 -DVT V6 O16 SINGLE NONE 37 -DVT O19 V4 SINGLE NONE 38 -DVT O6 V5 SINGLE NONE 39 -DVT V8 O20 SINGLE NONE 40 -DVT V8 O23 SINGLE NONE 41 -DVT V8 O16 SINGLE NONE 42 -DVT V8 O17 SINGLE NONE 43 -DVT O7 V5 SINGLE NONE 44 -DVT O7 V2 SINGLE NONE 45 -DVT V5 O14 DOUBLE NONE 46 -DVT V5 O16 SINGLE NONE 47 -DVT V5 O13 SINGLE NONE 48 -DVT O16 V2 SINGLE NONE 49 -DVT O16 V4 SINGLE NONE 50 -DVT V2 O1 SINGLE NONE 51 -DVT V2 O9 SINGLE NONE 52 -DVT O17 V4 SINGLE NONE 53 -DVT O17 V3 SINGLE NONE 54 -DVT V4 O13 SINGLE NONE 55 -DVT V4 O12 DOUBLE NONE 56 -DVT V4 O9 SINGLE NONE 57 -DVT O9 V3 SINGLE NONE 58 -DVT V3 O3 SINGLE NONE 59 -DVT V3 O10 DOUBLE NONE 60 - -_pdbe_chem_comp_rdkit_properties.comp_id DVT - -_pdbe_chem_comp_external_mappings.comp_id DVT -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id DVT +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DVT acedrg 302 'dictionary generator' +DVT 'acedrg_database' 12 'data source' +DVT rdkit 2019.09.1 'Chemoinformatics tool' +DVT servalcat 0.4.92 'optimization tool' +DVT metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -472,10 +296,3 @@ DVT O2 V9 O24 89.646 7.986 DVT O8 V9 O26 89.646 7.986 DVT O8 V9 O24 89.646 7.986 DVT O26 V9 O24 89.646 7.986 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DVT servalcat 0.4.62 'optimization tool' diff --git a/e/E43.cif b/e/E43.cif index 6d04bfe0b8..a0b299b684 100644 --- a/e/E43.cif +++ b/e/E43.cif @@ -7,477 +7,163 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -E43 E43 e43 NON-POLYMER 1 1 '.' +E43 E43 12-POLYTUNGSTATE NON-POLYMER 40 0 . data_comp_E43 -_chem_comp.id E43 -_chem_comp.name 12-POLYTUNGSTATE -_chem_comp.type NON-POLYMER -_chem_comp.formula "H2 O40 W12" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 6 -_chem_comp.pdbx_initial_date 2013-07-05 -_chem_comp.pdbx_modified_date 2014-09-05 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 2848.072 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code E43 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 4BVO -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -E43 O1 O1 O O 0 1 N N N N N N -24.114 -22.336 2.257 O1 E43 1 -E43 W1 W1 W W 0 1 N N N N N N -25.128 -21.298 1.249 W1 E43 2 -E43 O2 O2 O O 0 1 N N N N N N -26.647 -23.680 -2.295 O2 E43 3 -E43 W2 W2 W W 0 1 N N N N N N -26.553 -22.073 -1.576 W2 E43 4 -E43 O3 O3 O O 0 1 N N N N N N -29.623 -21.551 1.887 O3 E43 5 -E43 W3 W3 W W 0 1 N N N N N N -28.337 -20.777 0.979 W3 E43 6 -E43 O4 O4 O O 0 1 N N N N N N -27.906 -14.829 -3.867 O4 E43 7 -E43 W4 W4 W W 0 1 N N N N N N -27.555 -16.267 -2.911 W4 E43 8 -E43 O5 O5 O O 0 1 N N N N N N -28.459 -20.160 -5.236 O5 E43 9 -E43 W5 W5 W W 0 1 N N N N N N -27.878 -19.435 -3.735 W5 E43 10 -E43 O6 O6 O O 0 1 N N N N N N -31.410 -18.017 -1.065 O6 E43 11 -E43 W6 W6 W W 0 1 N N N N N N -29.651 -18.208 -1.190 W6 E43 12 -E43 O7 O7 O O 0 1 N N N N N N -23.166 -15.439 -3.348 O7 E43 13 -E43 W7 W7 W W 0 1 N N N N N N -24.006 -16.715 -2.526 W7 E43 14 -E43 O8 O8 O O 0 1 N N N N N N -20.992 -19.272 -0.276 O8 E43 15 -E43 W8 W8 W W 0 1 N N N N N N -22.745 -19.083 -0.523 W8 E43 16 -E43 O9 O9 O O 0 1 N N N N N N -23.480 -20.789 -4.616 O9 E43 17 -E43 W9 W9 W W 0 1 N N N N N N -24.252 -19.928 -3.294 W9 E43 18 -E43 O10 O10 O O 0 1 N N N N N N -23.919 -17.499 3.785 O10 E43 19 -E43 W10 W10 W W 0 1 N N N N N N -24.758 -17.670 2.256 W10 E43 20 -E43 O11 O11 O O 0 1 N N N N N N -25.686 -13.607 0.232 O11 E43 21 -E43 W11 W11 W W 0 1 N N N N N N -25.867 -15.334 0.273 W11 E43 22 -E43 O12 O12 O O 0 1 N N N N N N -29.218 -16.807 3.112 O12 E43 23 -E43 W12 W12 W W 0 1 N N N N N N -27.984 -17.255 1.912 W12 E43 24 -E43 O13 O13 O O 0 1 N N N N N N -23.908 -18.070 -3.876 O13 E43 25 -E43 O14 O14 O O 0 1 N N N N N N -27.364 -15.467 1.477 O14 E43 26 -E43 O15 O15 O O 0 1 N N N N N N -22.637 -17.105 -1.231 O15 E43 27 -E43 O16 O16 O O 0 1 N N N N N N -29.230 -19.859 -0.323 O16 E43 28 -E43 O17 O17 O O 0 1 N N N N N N -25.249 -22.506 -0.229 O17 E43 29 -E43 O18 O18 O O 0 1 N N N N N N -25.772 -16.557 -3.193 O18 E43 30 -E43 O19 O19 O O 0 1 N N N N N N -24.584 -15.939 -0.881 O19 E43 31 -E43 O20 O20 O O 0 1 N N N N N N -27.082 -15.576 -1.184 O20 E43 32 -E43 O21 O21 O O 0 1 N N N N N N -23.628 -20.588 0.125 O21 E43 33 -E43 O22 O22 O O 0 1 N N N N N N -23.166 -20.421 -1.643 O22 E43 34 -E43 O23 O23 O O 0 1 N N N N N N -29.348 -16.580 -2.170 O23 E43 35 -E43 O24 O24 O O 0 1 N N N N N N -29.647 -19.133 -2.869 O24 E43 36 -E43 O25 O25 O O 0 1 N N N N N N -26.385 -17.468 3.051 O25 E43 37 -E43 O26 O26 O O 0 1 N N N N N N -27.656 -20.958 -2.597 O26 E43 38 -E43 O27 O27 O O 0 1 N N N N N N -28.965 -17.274 0.327 O27 E43 39 -E43 O28 O28 O O 0 1 N N N N N N -27.876 -17.533 -4.398 O28 E43 40 -E43 O29 O29 O O 0 1 N N N N N N -25.197 -19.673 2.228 O29 E43 41 -E43 O30 O30 O O 0 1 N N N N N N -28.063 -22.228 -0.306 O30 E43 42 -E43 O31 O31 O O 0 1 N N N N N N -24.757 -15.658 1.949 O31 E43 43 -E43 O32 O32 O O 0 1 N N N N N N -28.018 -19.138 1.894 O32 E43 44 -E43 O33 O33 O O 0 1 N N N N N N -26.026 -19.440 -3.944 O33 E43 45 -E43 O34 O34 O O 0 1 N N N N N N -25.051 -21.280 -2.348 O34 E43 46 -E43 O35 O35 O O 0 1 N N N N N N -23.434 -17.994 0.909 O35 E43 47 -E43 O36 O36 O O 0 1 N N N N N N -26.743 -21.817 1.878 O36 E43 48 -E43 O37 O37 O O 2 1 N N N N N N -27.424 -18.272 -1.835 O37 E43 49 -E43 O38 O38 O O 1 1 N N N N N N -24.743 -18.610 -1.555 O38 E43 50 -E43 O39 O39 O O 2 1 N N N N N N -26.314 -17.589 0.555 O39 E43 51 -E43 O40 O40 O O 1 1 N N N N N N -26.404 -20.246 -0.182 O40 E43 52 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +E43 O1 O O -2.00 -24.389 -21.876 2.122 +E43 W1 W W 0.00 -25.347 -20.964 0.992 +E43 O2 O O -2.00 -26.602 -23.102 -2.180 +E43 W2 W W 0.00 -26.517 -21.613 -1.285 +E43 O3 O O -2.00 -29.313 -21.285 1.591 +E43 W3 W W 0.00 -27.956 -20.645 0.710 +E43 O4 O O -2.00 -27.714 -15.202 -3.491 +E43 W4 W W 0.00 -27.476 -16.681 -2.605 +E43 O5 O O -2.00 -28.148 -19.998 -4.786 +E43 W5 W W 0.00 -27.710 -19.221 -3.292 +E43 O6 O O -2.00 -30.861 -18.172 -1.014 +E43 W6 W W 0.00 -29.146 -18.254 -1.296 +E43 O7 O O -2.00 -23.420 -15.717 -3.029 +E43 W7 W W 0.00 -24.178 -17.076 -2.251 +E43 O8 O O -2.00 -21.648 -19.283 -0.026 +E43 W8 W W 0.00 -23.236 -18.965 -0.662 +E43 O9 O O -2.00 -23.862 -20.511 -4.328 +E43 W9 W W 0.00 -24.408 -19.616 -2.939 +E43 O10 O O -2.00 -24.012 -17.699 3.255 +E43 W10 W W 0.00 -25.056 -17.752 1.864 +E43 O11 O O -2.00 -25.785 -14.133 0.260 +E43 W11 W W 0.00 -25.995 -15.860 0.274 +E43 O12 O O -2.00 -28.935 -17.108 2.727 +E43 W12 W W 0.00 -27.662 -17.435 1.587 +E43 O13 O O -2.00 -23.840 -18.110 -3.617 +E43 O14 O O -2.00 -27.393 -15.731 1.313 +E43 O15 O O -2.00 -22.703 -17.479 -1.407 +E43 O16 O O -2.00 -28.997 -19.704 -0.332 +E43 O17 O O -2.00 -25.428 -22.314 -0.113 +E43 O18 O O -2.00 -25.750 -16.640 -2.878 +E43 O19 O O -2.00 -24.747 -16.084 -0.930 +E43 O20 O O -2.00 -26.978 -15.816 -1.170 +E43 O21 O O -2.00 -23.923 -20.312 0.214 +E43 O22 O O -2.00 -22.932 -19.953 -2.070 +E43 O23 O O -2.00 -29.147 -16.703 -2.098 +E43 O24 O O -2.00 -29.372 -19.178 -2.760 +E43 O25 O O -2.00 -26.477 -17.568 2.862 +E43 O26 O O -2.00 -27.428 -20.757 -2.507 +E43 O27 O O -2.00 -28.794 -17.537 0.259 +E43 O28 O O -2.00 -27.754 -17.642 -4.037 +E43 O29 O O -2.00 -25.151 -19.496 1.921 +E43 O30 O O -2.00 -27.965 -22.003 -0.389 +E43 O31 O O -2.00 -24.859 -16.038 1.588 +E43 O32 O O -2.00 -27.995 -19.150 1.614 +E43 O33 O O -2.00 -26.004 -19.412 -3.621 +E43 O34 O O -2.00 -25.200 -21.022 -2.270 +E43 O35 O O -2.00 -23.725 -18.147 0.803 +E43 O36 O O -2.00 -26.826 -21.372 1.826 +E43 O37 O O -2.00 -27.506 -18.252 -1.867 +E43 O38 O O -2.00 -24.673 -18.591 -1.563 +E43 O39 O O -2.00 -26.234 -17.547 0.606 +E43 O40 O O -2.00 -26.483 -20.305 -0.144 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -E43 W1 O1 DOUB N N 1 1.74 0.03 1.74 0.03 -E43 W1 O36 SING N N 2 1.74 0.03 1.74 0.03 -E43 W1 O29 SING N N 3 1.74 0.03 1.74 0.03 -E43 O17 W1 SING N N 4 1.74 0.03 1.74 0.03 -E43 O40 W1 SING N N 5 1.74 0.03 1.74 0.03 -E43 O21 W1 SING N N 6 1.74 0.03 1.74 0.03 -E43 O2 W2 DOUB N N 7 1.74 0.03 1.74 0.03 -E43 O26 W2 SING N N 8 1.74 0.03 1.74 0.03 -E43 O34 W2 SING N N 9 1.74 0.03 1.74 0.03 -E43 W2 O30 SING N N 10 1.74 0.03 1.74 0.03 -E43 W2 O17 SING N N 11 1.74 0.03 1.74 0.03 -E43 W2 O40 SING N N 12 1.74 0.03 1.74 0.03 -E43 W3 O3 DOUB N N 13 1.74 0.03 1.74 0.03 -E43 O16 W3 SING N N 14 1.74 0.03 1.74 0.03 -E43 O30 W3 SING N N 15 1.74 0.03 1.74 0.03 -E43 W3 O36 SING N N 16 1.74 0.03 1.74 0.03 -E43 W3 O32 SING N N 17 1.74 0.03 1.74 0.03 -E43 W3 O40 SING N N 18 1.74 0.03 1.74 0.03 -E43 O4 W4 DOUB N N 19 1.74 0.03 1.74 0.03 -E43 O28 W4 SING N N 20 1.74 0.03 1.74 0.03 -E43 O18 W4 SING N N 21 1.74 0.03 1.74 0.03 -E43 W4 O23 SING N N 22 1.74 0.03 1.74 0.03 -E43 W4 O37 SING N N 23 1.74 0.03 1.74 0.03 -E43 W4 O20 SING N N 24 1.74 0.03 1.74 0.03 -E43 O5 W5 DOUB N N 25 1.74 0.03 1.74 0.03 -E43 O28 W5 SING N N 26 1.74 0.03 1.74 0.03 -E43 O33 W5 SING N N 27 1.74 0.03 1.74 0.03 -E43 W5 O24 SING N N 28 1.74 0.03 1.74 0.03 -E43 W5 O26 SING N N 29 1.74 0.03 1.74 0.03 -E43 W5 O37 SING N N 30 1.74 0.03 1.74 0.03 -E43 W6 O6 DOUB N N 31 1.74 0.03 1.74 0.03 -E43 O24 W6 SING N N 32 1.74 0.03 1.74 0.03 -E43 O23 W6 SING N N 33 1.74 0.03 1.74 0.03 -E43 W6 O16 SING N N 34 1.74 0.03 1.74 0.03 -E43 W6 O27 SING N N 35 1.74 0.03 1.74 0.03 -E43 W6 O37 SING N N 36 1.74 0.03 1.74 0.03 -E43 O7 W7 DOUB N N 37 1.74 0.03 1.74 0.03 -E43 O13 W7 SING N N 38 1.74 0.03 1.74 0.03 -E43 O18 W7 SING N N 39 1.74 0.03 1.74 0.03 -E43 W7 O38 SING N N 40 1.74 0.03 1.74 0.03 -E43 W7 O15 SING N N 41 1.74 0.03 1.74 0.03 -E43 W7 O19 SING N N 42 1.74 0.03 1.74 0.03 -E43 W8 O8 DOUB N N 43 1.74 0.03 1.74 0.03 -E43 O22 W8 SING N N 44 1.74 0.03 1.74 0.03 -E43 O15 W8 SING N N 45 1.74 0.03 1.74 0.03 -E43 W8 O21 SING N N 46 1.74 0.03 1.74 0.03 -E43 W8 O35 SING N N 47 1.74 0.03 1.74 0.03 -E43 W8 O38 SING N N 48 1.74 0.03 1.74 0.03 -E43 O9 W9 DOUB N N 49 1.74 0.03 1.74 0.03 -E43 O33 W9 SING N N 50 1.74 0.03 1.74 0.03 -E43 O13 W9 SING N N 51 1.74 0.03 1.74 0.03 -E43 W9 O34 SING N N 52 1.74 0.03 1.74 0.03 -E43 W9 O38 SING N N 53 1.74 0.03 1.74 0.03 -E43 W9 O22 SING N N 54 1.74 0.03 1.74 0.03 -E43 W10 O10 DOUB N N 55 1.74 0.03 1.74 0.03 -E43 O39 W10 SING N N 56 1.74 0.03 1.74 0.03 -E43 O35 W10 SING N N 57 1.74 0.03 1.74 0.03 -E43 O31 W10 SING N N 58 1.74 0.03 1.74 0.03 -E43 O29 W10 SING N N 59 1.74 0.03 1.74 0.03 -E43 W10 O25 SING N N 60 1.74 0.03 1.74 0.03 -E43 O11 W11 DOUB N N 61 1.74 0.03 1.74 0.03 -E43 O20 W11 SING N N 62 1.74 0.03 1.74 0.03 -E43 O19 W11 SING N N 63 1.74 0.03 1.74 0.03 -E43 W11 O14 SING N N 64 1.74 0.03 1.74 0.03 -E43 W11 O31 SING N N 65 1.74 0.03 1.74 0.03 -E43 W11 O39 SING N N 66 1.74 0.03 1.74 0.03 -E43 W12 O12 DOUB N N 67 1.74 0.03 1.74 0.03 -E43 O27 W12 SING N N 68 1.74 0.03 1.74 0.03 -E43 O39 W12 SING N N 69 1.74 0.03 1.74 0.03 -E43 O14 W12 SING N N 70 1.74 0.03 1.74 0.03 -E43 O32 W12 SING N N 71 1.74 0.03 1.74 0.03 -E43 W12 O25 SING N N 72 1.74 0.03 1.74 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -E43 InChI InChI 1.03 InChI=1S/2HO.38O.12W/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;; -E43 InChIKey InChI 1.03 IAKIASXFNLIQLH-UHFFFAOYSA-N -E43 SMILES_CANONICAL CACTVS 3.385 O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12 -E43 SMILES CACTVS 3.385 O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)O[W]%13(=O)(O8)(O[W]%14%15%16(=O)O[W]%17(=O)(O2)(O%11)O[W]%18(=O)(O[W](=O)(O3)(O5)(O[W]%19%20(=O)(O[W]%21(=O)(O6)(O9)O[W](=O)(O%13)(O%14)(O%19)[OH++]%20%21)O%18)[O+]47)(O%15)[OH++]%16%17)[O+]%10%12 -E43 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 O=[W]1234O[W]567(=O)[OH+2]1[W]8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)[O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(=O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5)O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W](=O)(O9)(O4)(O5)O3 -E43 SMILES "OpenEye OEToolkits" 1.9.2 O=[W]1234O[W]567(=O)[OH+2]1[W]8(=O)(O2)(O5)O[W]912(=O)O[W]5%10(=O)(O3)[O+]9[W]3(=O)(O5)(O1)O[W]159(=O)O[W]%11(=O)(O4)(O%10)[OH+2]1[W](=O)(O%11)(O6)(O5)O[W]14(=O)(O7)O[W]5(=O)(O8)(O2)[O+]1[W](=O)(O9)(O4)(O5)O3 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -E43 'Create component' 2013-07-05 EBI -E43 'Initial release' 2014-02-12 RCSB -E43 'Modify descriptor' 2014-09-05 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -E43 O1 O 0.096 -0.427 1 -E43 W1 W -0.385 -0.376 2 -E43 O2 O -4.229 -2.412 3 -E43 W2 W -3.051 -1.791 4 -E43 O3 O -1.646 1.118 5 -E43 W3 W -1.185 1.005 6 -E43 O4 O 3.174 -3.721 7 -E43 W4 W 3.216 -3.097 8 -E43 O5 O 6.011 -1.704 9 -E43 W5 W 3.263 -2.038 10 -E43 O6 O 6.199 -0.232 11 -E43 W6 W 4.653 -0.659 12 -E43 O7 O -2.612 1.811 13 -E43 W7 W -1.839 -0.081 14 -E43 O8 O -5.611 3.045 15 -E43 W8 W -4.716 0.667 16 -E43 O9 O -4.867 -0.996 17 -E43 W9 W -4.390 -0.202 18 -E43 O10 O 8.027 7.732 19 -E43 W10 W 1.408 2.091 20 -E43 O11 O 2.874 1.713 21 -E43 W11 W 2.458 -0.278 22 -E43 O12 O -0.031 4.457 23 -E43 W12 W 1.173 3.426 24 -E43 O13 O -2.264 -0.292 25 -E43 O14 O 0.331 1.982 26 -E43 O15 O 1.848 -5.026 27 -E43 O16 O -0.079 2.056 28 -E43 O17 O -2.496 -2.351 29 -E43 O18 O 1.857 -3.552 30 -E43 O19 O 0.315 -2.617 31 -E43 O20 O 2.493 -1.351 32 -E43 O21 O -2.461 -0.618 33 -E43 O22 O -5.374 0.138 34 -E43 O23 O 3.370 -0.822 35 -E43 O24 O -1.452 2.216 36 -E43 O25 O 1.703 3.799 37 -E43 O26 O -1.725 -3.243 38 -E43 O27 O 0.829 2.738 39 -E43 O28 O 2.436 -2.554 40 -E43 O29 O 1.449 0.191 41 -E43 O30 O -3.109 0.673 42 -E43 O31 O 1.401 -1.328 43 -E43 O32 O 0.302 0.876 44 -E43 O33 O -3.642 -0.905 45 -E43 O34 O -3.285 -0.186 46 -E43 O35 O -2.234 -1.263 47 -E43 O36 O -0.583 1.035 48 -E43 O37 O 4.527 -2.720 49 -E43 O38 O -3.674 1.511 50 -E43 O39 O 2.516 2.657 51 -E43 O40 O -0.988 -0.094 52 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -E43 W1 O1 DOUBLE NONE 1 -E43 W1 O36 SINGLE NONE 2 -E43 W1 O29 SINGLE NONE 3 -E43 O17 W1 SINGLE NONE 4 -E43 O40 W1 SINGLE NONE 5 -E43 O21 W1 SINGLE NONE 6 -E43 O2 W2 DOUBLE NONE 7 -E43 O26 W2 SINGLE NONE 8 -E43 O34 W2 SINGLE NONE 9 -E43 W2 O30 SINGLE NONE 10 -E43 W2 O17 SINGLE NONE 11 -E43 W2 O40 SINGLE NONE 12 -E43 W3 O3 DOUBLE NONE 13 -E43 O16 W3 SINGLE NONE 14 -E43 O30 W3 SINGLE NONE 15 -E43 W3 O36 SINGLE NONE 16 -E43 W3 O32 SINGLE NONE 17 -E43 W3 O40 SINGLE NONE 18 -E43 O4 W4 DOUBLE NONE 19 -E43 O28 W4 SINGLE NONE 20 -E43 O18 W4 SINGLE NONE 21 -E43 W4 O23 SINGLE NONE 22 -E43 W4 O37 SINGLE NONE 23 -E43 W4 O20 SINGLE NONE 24 -E43 O5 W5 DOUBLE NONE 25 -E43 O28 W5 SINGLE NONE 26 -E43 O33 W5 SINGLE NONE 27 -E43 W5 O24 SINGLE NONE 28 -E43 W5 O26 SINGLE NONE 29 -E43 W5 O37 SINGLE NONE 30 -E43 W6 O6 DOUBLE NONE 31 -E43 O24 W6 SINGLE NONE 32 -E43 O23 W6 SINGLE NONE 33 -E43 W6 O16 SINGLE NONE 34 -E43 W6 O27 SINGLE NONE 35 -E43 W6 O37 SINGLE NONE 36 -E43 O7 W7 DOUBLE NONE 37 -E43 O13 W7 SINGLE NONE 38 -E43 O18 W7 SINGLE NONE 39 -E43 W7 O38 SINGLE NONE 40 -E43 W7 O15 SINGLE NONE 41 -E43 W7 O19 SINGLE NONE 42 -E43 W8 O8 DOUBLE NONE 43 -E43 O22 W8 SINGLE NONE 44 -E43 O15 W8 SINGLE NONE 45 -E43 W8 O21 SINGLE NONE 46 -E43 W8 O35 SINGLE NONE 47 -E43 W8 O38 SINGLE NONE 48 -E43 O9 W9 DOUBLE NONE 49 -E43 O33 W9 SINGLE NONE 50 -E43 O13 W9 SINGLE NONE 51 -E43 W9 O34 SINGLE NONE 52 -E43 W9 O38 SINGLE NONE 53 -E43 W9 O22 SINGLE NONE 54 -E43 W10 O10 DOUBLE NONE 55 -E43 O39 W10 SINGLE NONE 56 -E43 O35 W10 SINGLE NONE 57 -E43 O31 W10 SINGLE NONE 58 -E43 O29 W10 SINGLE NONE 59 -E43 W10 O25 SINGLE NONE 60 -E43 O11 W11 DOUBLE NONE 61 -E43 O20 W11 SINGLE NONE 62 -E43 O19 W11 SINGLE NONE 63 -E43 W11 O14 SINGLE NONE 64 -E43 W11 O31 SINGLE NONE 65 -E43 W11 O39 SINGLE NONE 66 -E43 W12 O12 DOUBLE NONE 67 -E43 O27 W12 SINGLE NONE 68 -E43 O39 W12 SINGLE NONE 69 -E43 O14 W12 SINGLE NONE 70 -E43 O32 W12 SINGLE NONE 71 -E43 W12 O25 SINGLE NONE 72 - -_pdbe_chem_comp_substructure.comp_id E43 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'O=[W]1234O[W]567(=O)O[W@]8(=O)(O1)(O[W@]19%10(=O)O[W@]%11%12(=O)(O2)O[W@]2%13(=O)(O3)O[W@]3%14(=O)(O5)O[W@]5(=O)(O2)(O[W@](=O)(O%11)(O1)(O[W@]12(=O)(O5)O[W@]5(=O)(O6)(O3)O[W@](=O)(O8)(O9)(O1)[O@@H+2]52)[O@@H+2]%12%10)[O+]%13%14)[O+]47' -_pdbe_chem_comp_substructure.substructure_inchis -'InChI=1S/2HO.38O.12W/h2*1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q2*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*+1;;;;;;;;;;;;' -_pdbe_chem_comp_substructure.substructure_inchikeys IAKIASXFNLIQLH-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +E43 W1 O1 DOUB 1.74 0.03 1.74 0.03 +E43 W1 O36 SING 1.74 0.03 1.74 0.03 +E43 W1 O29 SING 1.74 0.03 1.74 0.03 +E43 O17 W1 SING 1.74 0.03 1.74 0.03 +E43 O40 W1 SING 1.74 0.03 1.74 0.03 +E43 O21 W1 SING 1.74 0.03 1.74 0.03 +E43 O2 W2 DOUB 1.74 0.03 1.74 0.03 +E43 O26 W2 SING 1.74 0.03 1.74 0.03 +E43 O34 W2 SING 1.74 0.03 1.74 0.03 +E43 W2 O30 SING 1.74 0.03 1.74 0.03 +E43 W2 O17 SING 1.74 0.03 1.74 0.03 +E43 W2 O40 SING 1.74 0.03 1.74 0.03 +E43 W3 O3 DOUB 1.74 0.03 1.74 0.03 +E43 O16 W3 SING 1.74 0.03 1.74 0.03 +E43 O30 W3 SING 1.74 0.03 1.74 0.03 +E43 W3 O36 SING 1.74 0.03 1.74 0.03 +E43 W3 O32 SING 1.74 0.03 1.74 0.03 +E43 W3 O40 SING 1.74 0.03 1.74 0.03 +E43 O4 W4 DOUB 1.74 0.03 1.74 0.03 +E43 O28 W4 SING 1.74 0.03 1.74 0.03 +E43 O18 W4 SING 1.74 0.03 1.74 0.03 +E43 W4 O23 SING 1.74 0.03 1.74 0.03 +E43 W4 O37 SING 1.74 0.03 1.74 0.03 +E43 W4 O20 SING 1.74 0.03 1.74 0.03 +E43 O5 W5 DOUB 1.74 0.03 1.74 0.03 +E43 O28 W5 SING 1.74 0.03 1.74 0.03 +E43 O33 W5 SING 1.74 0.03 1.74 0.03 +E43 W5 O24 SING 1.74 0.03 1.74 0.03 +E43 W5 O26 SING 1.74 0.03 1.74 0.03 +E43 W5 O37 SING 1.74 0.03 1.74 0.03 +E43 W6 O6 DOUB 1.74 0.03 1.74 0.03 +E43 O24 W6 SING 1.74 0.03 1.74 0.03 +E43 O23 W6 SING 1.74 0.03 1.74 0.03 +E43 W6 O16 SING 1.74 0.03 1.74 0.03 +E43 W6 O27 SING 1.74 0.03 1.74 0.03 +E43 W6 O37 SING 1.74 0.03 1.74 0.03 +E43 O7 W7 DOUB 1.74 0.03 1.74 0.03 +E43 O13 W7 SING 1.74 0.03 1.74 0.03 +E43 O18 W7 SING 1.74 0.03 1.74 0.03 +E43 W7 O38 SING 1.74 0.03 1.74 0.03 +E43 W7 O15 SING 1.74 0.03 1.74 0.03 +E43 W7 O19 SING 1.74 0.03 1.74 0.03 +E43 W8 O8 DOUB 1.74 0.03 1.74 0.03 +E43 O22 W8 SING 1.74 0.03 1.74 0.03 +E43 O15 W8 SING 1.74 0.03 1.74 0.03 +E43 W8 O21 SING 1.74 0.03 1.74 0.03 +E43 W8 O35 SING 1.74 0.03 1.74 0.03 +E43 W8 O38 SING 1.74 0.03 1.74 0.03 +E43 O9 W9 DOUB 1.74 0.03 1.74 0.03 +E43 O33 W9 SING 1.74 0.03 1.74 0.03 +E43 O13 W9 SING 1.74 0.03 1.74 0.03 +E43 W9 O34 SING 1.74 0.03 1.74 0.03 +E43 W9 O38 SING 1.74 0.03 1.74 0.03 +E43 W9 O22 SING 1.74 0.03 1.74 0.03 +E43 W10 O10 DOUB 1.74 0.03 1.74 0.03 +E43 O39 W10 SING 1.74 0.03 1.74 0.03 +E43 O35 W10 SING 1.74 0.03 1.74 0.03 +E43 O31 W10 SING 1.74 0.03 1.74 0.03 +E43 O29 W10 SING 1.74 0.03 1.74 0.03 +E43 W10 O25 SING 1.74 0.03 1.74 0.03 +E43 O11 W11 DOUB 1.74 0.03 1.74 0.03 +E43 O20 W11 SING 1.74 0.03 1.74 0.03 +E43 O19 W11 SING 1.74 0.03 1.74 0.03 +E43 W11 O14 SING 1.74 0.03 1.74 0.03 +E43 W11 O31 SING 1.74 0.03 1.74 0.03 +E43 W11 O39 SING 1.74 0.03 1.74 0.03 +E43 W12 O12 DOUB 1.74 0.03 1.74 0.03 +E43 O27 W12 SING 1.74 0.03 1.74 0.03 +E43 O39 W12 SING 1.74 0.03 1.74 0.03 +E43 O14 W12 SING 1.74 0.03 1.74 0.03 +E43 O32 W12 SING 1.74 0.03 1.74 0.03 +E43 W12 O25 SING 1.74 0.03 1.74 0.03 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -E43 O1 S1 1 -E43 W1 S1 1 -E43 O2 S1 1 -E43 W2 S1 1 -E43 O3 S1 1 -E43 W3 S1 1 -E43 O4 S1 1 -E43 W4 S1 1 -E43 O5 S1 1 -E43 W5 S1 1 -E43 O6 S1 1 -E43 W6 S1 1 -E43 O7 S1 1 -E43 W7 S1 1 -E43 O8 S1 1 -E43 W8 S1 1 -E43 O9 S1 1 -E43 W9 S1 1 -E43 O10 S1 1 -E43 W10 S1 1 -E43 O11 S1 1 -E43 W11 S1 1 -E43 O12 S1 1 -E43 W12 S1 1 -E43 O13 S1 1 -E43 O14 S1 1 -E43 O15 S1 1 -E43 O16 S1 1 -E43 O17 S1 1 -E43 O18 S1 1 -E43 O19 S1 1 -E43 O20 S1 1 -E43 O21 S1 1 -E43 O22 S1 1 -E43 O23 S1 1 -E43 O24 S1 1 -E43 O25 S1 1 -E43 O26 S1 1 -E43 O27 S1 1 -E43 O28 S1 1 -E43 O29 S1 1 -E43 O30 S1 1 -E43 O31 S1 1 -E43 O32 S1 1 -E43 O33 S1 1 -E43 O34 S1 1 -E43 O35 S1 1 -E43 O36 S1 1 -E43 O37 S1 1 -E43 O38 S1 1 -E43 O39 S1 1 -E43 O40 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id E43 -_pdbe_chem_comp_rdkit_properties.exactmw 2849.220 -_pdbe_chem_comp_rdkit_properties.amw 2848.056 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 40 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 2 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 36 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 52 -_pdbe_chem_comp_rdkit_properties.NumAtoms 54 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 52 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 16 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 16 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 16 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 16 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 16 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 16 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 12 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 272.579 -_pdbe_chem_comp_rdkit_properties.tpsa 440.160 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -4.348 -_pdbe_chem_comp_rdkit_properties.CrippenMR 40.886 -_pdbe_chem_comp_rdkit_properties.chi0v 56.430 -_pdbe_chem_comp_rdkit_properties.chi1v 98.224 -_pdbe_chem_comp_rdkit_properties.chi2v 670.000 -_pdbe_chem_comp_rdkit_properties.chi3v 670.000 -_pdbe_chem_comp_rdkit_properties.chi4v 1583.478 -_pdbe_chem_comp_rdkit_properties.chi0n 23.229 -_pdbe_chem_comp_rdkit_properties.chi1n 12.816 -_pdbe_chem_comp_rdkit_properties.chi2n 10.000 -_pdbe_chem_comp_rdkit_properties.chi3n 10.000 -_pdbe_chem_comp_rdkit_properties.chi4n 11.900 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.740 -_pdbe_chem_comp_rdkit_properties.kappa1 28.433 -_pdbe_chem_comp_rdkit_properties.kappa2 3.428 -_pdbe_chem_comp_rdkit_properties.kappa3 1.188 -_pdbe_chem_comp_rdkit_properties.Phi 1.874 - -_pdbe_chem_comp_external_mappings.comp_id E43 -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id E43 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E43 acedrg 302 'dictionary generator' +E43 'acedrg_database' 12 'data source' +E43 rdkit 2019.09.1 'Chemoinformatics tool' +E43 servalcat 0.4.92 'optimization tool' +E43 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -666,10 +352,3 @@ E43 O33 W9 O38 89.679 6.998 E43 O13 W9 O22 89.679 6.998 E43 O13 W9 O38 89.679 6.998 E43 O22 W9 O38 89.679 6.998 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E43 servalcat 0.4.62 'optimization tool' diff --git a/e/ER2.cif b/e/ER2.cif index a68af243ad..b086e00835 100644 --- a/e/ER2.cif +++ b/e/ER2.cif @@ -7,242 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ER2 ER2 er2 NON-POLYMER 1 1 '.' +ER2 ER2 Fe4S4 NON-POLYMER 4 0 . data_comp_ER2 -_chem_comp.id ER2 -_chem_comp.name Fe4S4 -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2018-04-10 -_chem_comp.pdbx_modified_date 2018-06-08 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 351.640 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code ER2 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6G94 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -ER2 S3 S1 S S 0 1 N N N N N N 24.685 -18.490 -30.970 S3 ER2 1 -ER2 FE3 FE1 FE FE 0 0 N N N N N N 24.816 -20.184 -32.485 FE3 ER2 2 -ER2 FE4 FE2 FE FE 0 0 N N N N N N 26.823 -17.832 -30.406 FE4 ER2 3 -ER2 S4 S2 S S 0 1 N N N N N N 28.002 -18.235 -32.296 S4 ER2 4 -ER2 S1 S3 S S 0 1 N N N N N N 27.546 -19.425 -28.881 S1 ER2 5 -ER2 FE1 FE3 FE FE 0 0 N N N N N N 28.132 -20.085 -30.999 FE1 ER2 6 -ER2 FE2 FE4 FE FE 0 0 N N N N N N 25.715 -20.286 -29.971 FE2 ER2 7 -ER2 S2 S4 S S 0 1 N N N N N N 26.534 -21.499 -31.746 S2 ER2 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ER2 S3 S S -2.00 24.636 -18.457 -30.929 +ER2 FE3 FE FE 0.00 24.858 -20.172 -32.415 +ER2 FE4 FE FE 0.00 26.803 -17.996 -30.436 +ER2 S4 S S -2.00 28.074 -18.209 -32.317 +ER2 S1 S S -2.00 27.550 -19.456 -28.852 +ER2 FE1 FE FE 0.00 28.072 -20.055 -30.978 +ER2 FE2 FE FE 0.00 25.783 -20.222 -30.053 +ER2 S2 S S -2.00 26.533 -21.551 -31.746 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -ER2 S3 FE3 SING N N 1 2.27 0.04 2.27 0.04 -ER2 S3 FE4 SING N N 2 2.28 0.04 2.28 0.04 -ER2 S3 FE2 SING N N 3 2.27 0.04 2.27 0.04 -ER2 FE3 S2 SING N N 4 2.27 0.04 2.27 0.04 -ER2 FE4 S4 SING N N 5 2.28 0.04 2.28 0.04 -ER2 FE4 S1 SING N N 6 2.28 0.04 2.28 0.04 -ER2 S4 FE1 SING N N 7 2.27 0.04 2.27 0.04 -ER2 S1 FE1 SING N N 8 2.27 0.04 2.27 0.04 -ER2 S1 FE2 SING N N 9 2.28 0.04 2.28 0.04 -ER2 FE1 S2 SING N N 10 2.28 0.04 2.28 0.04 -ER2 FE2 S2 SING N N 11 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -ER2 InChI InChI 1.03 InChI=1S/4Fe.4S -ER2 InChIKey InChI 1.03 LJBDFODJNLIPKO-UHFFFAOYSA-N -ER2 SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]S[Fe]S[Fe]1 -ER2 SMILES CACTVS 3.385 S1[Fe]S[Fe]S[Fe]S[Fe]1 -ER2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34 -ER2 SMILES "OpenEye OEToolkits" 2.0.6 S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -ER2 'Create component' 2018-04-10 RCSB -ER2 'Initial release' 2018-06-13 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -ER2 S3 S -0.047 -1.725 1 -ER2 FE3 Fe -1.425 -0.936 2 -ER2 FE4 Fe 0.941 0.557 3 -ER2 S4 S 0.718 1.872 4 -ER2 S1 S 0.522 0.439 5 -ER2 FE1 Fe -0.383 1.149 6 -ER2 FE2 Fe 0.687 -1.172 7 -ER2 S2 S -1.015 -0.184 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -ER2 S3 FE3 SINGLE NONE 1 -ER2 S3 FE4 SINGLE NONE 2 -ER2 S3 FE2 SINGLE NONE 3 -ER2 FE3 S2 SINGLE NONE 4 -ER2 FE4 S4 SINGLE NONE 5 -ER2 FE4 S1 SINGLE NONE 6 -ER2 S4 FE1 SINGLE NONE 7 -ER2 S1 FE1 SINGLE NONE 8 -ER2 S1 FE2 SINGLE NONE 9 -ER2 FE1 S2 SINGLE NONE 10 -ER2 FE2 S2 SINGLE NONE 11 - -_pdbe_chem_comp_substructure.comp_id ER2 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2[S]3[Fe][S]4[Fe]1[S]2[Fe]34' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.4S -_pdbe_chem_comp_substructure.substructure_inchikeys LJBDFODJNLIPKO-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -ER2 S3 S1 1 -ER2 FE3 S1 1 -ER2 FE4 S1 1 -ER2 S4 S1 1 -ER2 S1 S1 1 -ER2 FE1 S1 1 -ER2 FE2 S1 1 -ER2 S2 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id ER2 -_pdbe_chem_comp_rdkit_properties.exactmw 351.628 -_pdbe_chem_comp_rdkit_properties.amw 351.648 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 4 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 4 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 4 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 4 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 4 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 4 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 69.642 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.583 -_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 -_pdbe_chem_comp_rdkit_properties.chi0v 10.730 -_pdbe_chem_comp_rdkit_properties.chi1v 19.639 -_pdbe_chem_comp_rdkit_properties.chi2v 114.750 -_pdbe_chem_comp_rdkit_properties.chi3v 114.750 -_pdbe_chem_comp_rdkit_properties.chi4v 217.960 -_pdbe_chem_comp_rdkit_properties.chi0n 3.047 -_pdbe_chem_comp_rdkit_properties.chi1n 1.588 -_pdbe_chem_comp_rdkit_properties.chi2n 0.750 -_pdbe_chem_comp_rdkit_properties.chi3n 0.750 -_pdbe_chem_comp_rdkit_properties.chi4n 0.464 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.478 -_pdbe_chem_comp_rdkit_properties.kappa1 6.012 -_pdbe_chem_comp_rdkit_properties.kappa2 1.708 -_pdbe_chem_comp_rdkit_properties.kappa3 0.437 -_pdbe_chem_comp_rdkit_properties.Phi 1.283 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -ER2 UniChem PDBe 9S8 -ER2 UniChem PDBe ER2 -ER2 UniChem PDBe SF4 -ER2 UniChem ChEBI 33725 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ER2 S3 FE3 SING 2.28 0.04 2.28 0.04 +ER2 S3 FE4 SING 2.27 0.04 2.27 0.04 +ER2 S3 FE2 SING 2.28 0.04 2.28 0.04 +ER2 FE3 S2 SING 2.27 0.04 2.27 0.04 +ER2 FE4 S4 SING 2.28 0.04 2.28 0.04 +ER2 FE4 S1 SING 2.28 0.04 2.28 0.04 +ER2 S4 FE1 SING 2.28 0.04 2.28 0.04 +ER2 S1 FE1 SING 2.27 0.04 2.27 0.04 +ER2 S1 FE2 SING 2.27 0.04 2.27 0.04 +ER2 FE1 S2 SING 2.28 0.04 2.28 0.04 +ER2 FE2 S2 SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -ER2 S3 0.868 -1.020 0.434 ETKDGv3 1 -ER2 FE3 1.861 -1.262 -0.243 ETKDGv3 2 -ER2 FE4 -1.303 -1.360 -0.369 ETKDGv3 3 -ER2 S4 -1.665 0.188 -1.288 ETKDGv3 4 -ER2 S1 -0.957 0.901 1.215 ETKDGv3 5 -ER2 FE1 -0.135 1.033 -1.039 ETKDGv3 6 -ER2 FE2 0.108 -0.042 1.494 ETKDGv3 7 -ER2 S2 1.222 1.562 -0.204 ETKDGv3 8 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ER2 acedrg 302 'dictionary generator' +ER2 'acedrg_database' 12 'data source' +ER2 rdkit 2019.09.1 'Chemoinformatics tool' +ER2 servalcat 0.4.92 'optimization tool' +ER2 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -251,20 +67,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +ER2 S4 FE1 S1 109.495 7.609 +ER2 S4 FE1 S2 109.495 7.609 ER2 S1 FE1 S2 109.495 7.609 -ER2 S1 FE1 S4 109.495 7.609 -ER2 S2 FE1 S4 109.495 7.609 +ER2 S3 FE2 S1 109.495 7.609 +ER2 S3 FE2 S2 109.495 7.609 ER2 S1 FE2 S2 109.495 7.609 -ER2 S1 FE2 S3 109.495 7.609 -ER2 S2 FE2 S3 109.495 7.609 ER2 S3 FE3 S2 109.495 7.609 -ER2 S3 FE4 S4 109.495 7.609 -ER2 S3 FE4 S1 109.495 7.609 +ER2 S4 FE4 S3 109.495 7.609 ER2 S4 FE4 S1 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ER2 servalcat 0.4.62 'optimization tool' +ER2 S3 FE4 S1 109.495 7.609 diff --git a/f/F3S.cif b/f/F3S.cif index f1d81c97a9..2409149a32 100644 --- a/f/F3S.cif +++ b/f/F3S.cif @@ -7,233 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F3S F3S f3s NON-POLYMER 1 1 '.' +F3S F3S "FE3-S4 CLUSTER" NON-POLYMER 4 0 . data_comp_F3S -_chem_comp.id F3S -_chem_comp.name "FE3-S4 CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe3 S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces FS3 -_chem_comp.formula_weight 295.795 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code F3S -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1FXD -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -F3S FE1 FE1 FE FE 0 0 N N N N N N 9.970 0.183 2.543 FE1 F3S 1 -F3S FE3 FE3 FE FE 0 0 N N N N N N 8.234 0.467 4.591 FE3 F3S 2 -F3S FE4 FE4 FE FE 0 0 N N N N N N 7.501 -1.030 2.358 FE4 F3S 3 -F3S S1 S1 S S 0 1 N N N N N N 9.574 2.048 3.697 S1 F3S 4 -F3S S2 S2 S S 0 1 N N N N N N 8.567 0.118 0.689 S2 F3S 5 -F3S S3 S3 S S 0 1 N N N N N N 9.167 -1.539 3.882 S3 F3S 6 -F3S S4 S4 S S 0 1 N N N N N N 6.287 0.494 3.416 S4 F3S 7 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F3S FE1 FE FE 0.00 9.852 0.133 2.556 +F3S FE3 FE FE 0.00 8.248 0.413 4.424 +F3S FE4 FE FE 0.00 7.605 -0.899 2.422 +F3S S1 S S -2.00 9.560 2.104 3.664 +F3S S2 S S -2.00 8.600 0.135 0.663 +F3S S3 S S -2.00 9.199 -1.591 3.898 +F3S S4 S S -2.00 6.188 0.555 3.458 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -F3S FE1 S1 SING N N 1 2.27 0.04 2.27 0.04 -F3S FE1 S2 SING N N 2 2.28 0.04 2.28 0.04 -F3S FE1 S3 SING N N 3 2.27 0.04 2.27 0.04 -F3S FE3 S1 SING N N 4 2.28 0.04 2.28 0.04 -F3S FE3 S3 SING N N 5 2.27 0.04 2.27 0.04 -F3S FE3 S4 SING N N 6 2.28 0.04 2.28 0.04 -F3S FE4 S2 SING N N 7 2.28 0.04 2.28 0.04 -F3S FE4 S3 SING N N 8 2.28 0.04 2.28 0.04 -F3S FE4 S4 SING N N 9 2.28 0.04 2.28 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -F3S InChI InChI 1.06 InChI=1S/3Fe.4S -F3S InChIKey InChI 1.06 FCXHZBQOKRZXKS-UHFFFAOYSA-N -F3S SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]2S[Fe]1S2 -F3S SMILES CACTVS 3.385 S1[Fe]S[Fe]2S[Fe]1S2 -F3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S]2[Fe]1S3 -F3S SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S]2[Fe]1S3 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -F3S 'Create component' 1999-07-08 RCSB -F3S 'Other modification' 2018-05-30 RCSB -F3S 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -F3S FE1 Fe 1.286 0.427 1 -F3S FE3 Fe -1.714 0.431 2 -F3S FE4 Fe -0.216 -1.071 3 -F3S S1 S 1.289 1.927 4 -F3S S2 S 1.284 -1.073 5 -F3S S3 S -0.214 0.429 6 -F3S S4 S -1.716 -1.069 7 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -F3S FE1 S1 SINGLE NONE 1 -F3S FE1 S2 SINGLE NONE 2 -F3S FE1 S3 SINGLE NONE 3 -F3S FE3 S1 SINGLE NONE 4 -F3S FE3 S3 SINGLE NONE 5 -F3S FE3 S4 SINGLE NONE 6 -F3S FE4 S2 SINGLE NONE 7 -F3S FE4 S3 SINGLE NONE 8 -F3S FE4 S4 SINGLE NONE 9 - -_pdbe_chem_comp_substructure.comp_id F3S -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2S[Fe]3S[Fe]1[S]23' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/3Fe.4S -_pdbe_chem_comp_substructure.substructure_inchikeys FCXHZBQOKRZXKS-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -F3S FE1 S1 1 -F3S FE3 S1 1 -F3S FE4 S1 1 -F3S S1 S1 1 -F3S S2 S1 1 -F3S S3 S1 1 -F3S S4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id F3S -_pdbe_chem_comp_rdkit_properties.exactmw 295.693 -_pdbe_chem_comp_rdkit_properties.amw 295.803 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 62.298 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.585 -_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 -_pdbe_chem_comp_rdkit_properties.chi0v 9.272 -_pdbe_chem_comp_rdkit_properties.chi1v 16.068 -_pdbe_chem_comp_rdkit_properties.chi2v 76.500 -_pdbe_chem_comp_rdkit_properties.chi3v 76.500 -_pdbe_chem_comp_rdkit_properties.chi4v 121.651 -_pdbe_chem_comp_rdkit_properties.chi0n 2.694 -_pdbe_chem_comp_rdkit_properties.chi1n 1.299 -_pdbe_chem_comp_rdkit_properties.chi2n 0.500 -_pdbe_chem_comp_rdkit_properties.chi3n 0.500 -_pdbe_chem_comp_rdkit_properties.chi4n 0.282 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.958 -_pdbe_chem_comp_rdkit_properties.kappa1 5.589 -_pdbe_chem_comp_rdkit_properties.kappa2 1.759 -_pdbe_chem_comp_rdkit_properties.kappa3 0.597 -_pdbe_chem_comp_rdkit_properties.Phi 1.405 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -F3S UniChem PDBe F3S -F3S UniChem ChEBI 47402 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F3S FE1 S1 SING 2.28 0.04 2.28 0.04 +F3S FE1 S2 SING 2.27 0.04 2.27 0.04 +F3S FE1 S3 SING 2.28 0.04 2.28 0.04 +F3S FE3 S1 SING 2.27 0.04 2.27 0.04 +F3S FE3 S3 SING 2.28 0.04 2.28 0.04 +F3S FE3 S4 SING 2.28 0.04 2.28 0.04 +F3S FE4 S2 SING 2.27 0.04 2.27 0.04 +F3S FE4 S3 SING 2.28 0.04 2.28 0.04 +F3S FE4 S4 SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -F3S FE1 0.227 -1.730 -0.535 ETKDGv3 1 -F3S FE3 1.151 0.753 -0.899 ETKDGv3 2 -F3S FE4 -1.542 0.286 -0.846 ETKDGv3 3 -F3S S1 1.911 -0.346 1.038 ETKDGv3 4 -F3S S2 -1.389 -1.003 1.277 ETKDGv3 5 -F3S S3 0.013 -0.057 -0.838 ETKDGv3 6 -F3S S4 -0.371 2.097 0.803 ETKDGv3 7 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F3S acedrg 302 'dictionary generator' +F3S 'acedrg_database' 12 'data source' +F3S rdkit 2019.09.1 'Chemoinformatics tool' +F3S servalcat 0.4.92 'optimization tool' +F3S metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -251,10 +73,3 @@ F3S S1 FE3 S4 109.495 7.609 F3S S3 FE4 S2 109.495 7.609 F3S S3 FE4 S4 109.495 7.609 F3S S2 FE4 S4 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F3S servalcat 0.4.62 'optimization tool' diff --git a/f/F4S.cif b/f/F4S.cif index b405da14ad..c892b789f7 100644 --- a/f/F4S.cif +++ b/f/F4S.cif @@ -7,246 +7,55 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -F4S F4S f4s NON-POLYMER 1 1 '.' +F4S F4S "FE4-S3 CLUSTER" NON-POLYMER 3 0 . data_comp_F4S -_chem_comp.id F4S -_chem_comp.name "FE4-S3 CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 S3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms T-CLUSTER -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2011-04-14 -_chem_comp.pdbx_modified_date 2021-03-01 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 319.575 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code F4S -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 3RGW -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -F4S S1 S1 S S 0 1 N N N N N N 11.471 -0.557 19.033 S1 F4S 1 -F4S FE1 FE1 FE FE 0 0 N N N N N N 11.619 -1.857 17.156 FE1 F4S 2 -F4S S2 S2 S S 0 1 N N N N N N 13.752 -1.650 16.420 S2 F4S 3 -F4S FE2 FE2 FE FE 0 0 N N N N N N 13.630 -1.176 18.647 FE2 F4S 4 -F4S S3 S3 S S 0 1 N N N N N N 13.749 -3.240 19.581 S3 F4S 5 -F4S FE3 FE3 FE FE 0 0 N N N N N N 14.768 -3.375 17.536 FE3 F4S 6 -F4S FE4 FE4 FE FE 0 0 N N N N N N 11.489 -2.746 19.668 FE4 F4S 7 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +F4S S1 S S -2.00 11.421 -0.504 19.035 +F4S FE1 FE FE 0.00 11.663 -1.793 17.169 +F4S S2 S S -2.00 13.778 -1.580 16.372 +F4S FE2 FE FE 0.00 13.512 -1.306 18.609 +F4S S3 S S -2.00 13.779 -3.312 19.659 +F4S FE3 FE FE 0.00 14.655 -3.314 17.565 +F4S FE4 FE FE 0.00 11.590 -2.729 19.505 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -F4S S1 FE1 SING N N 1 2.27 0.04 2.27 0.04 -F4S S1 FE2 SING N N 2 2.27 0.04 2.27 0.04 -F4S S1 FE4 SING N N 3 2.27 0.04 2.27 0.04 -F4S FE1 S2 SING N N 4 2.28 0.04 2.28 0.04 -F4S S2 FE2 SING N N 5 2.27 0.04 2.27 0.04 -F4S S2 FE3 SING N N 6 2.27 0.04 2.27 0.04 -F4S FE2 S3 SING N N 7 2.28 0.04 2.28 0.04 -F4S S3 FE3 SING N N 8 2.28 0.04 2.28 0.04 -F4S S3 FE4 SING N N 9 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -F4S SMILES_CANONICAL CACTVS 3.370 "[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3" -F4S SMILES CACTVS 3.370 "[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3" -F4S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3" -F4S SMILES "OpenEye OEToolkits" 1.7.2 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3" -F4S InChI InChI 1.03 InChI=1S/4Fe.3S -F4S InChIKey InChI 1.03 QQACTBFBZNWJMV-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -F4S 'Create component' 2011-04-14 RCSB -F4S 'Modify synonyms' 2011-05-21 RCSB -F4S 'Modify descriptor' 2011-06-04 RCSB -F4S 'Modify synonyms' 2021-03-01 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id F4S -_pdbx_chem_comp_synonyms.name T-CLUSTER -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id F4S -_pdbe_chem_comp_synonyms.name T-CLUSTER -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -F4S S1 S -1.714 0.430 1 -F4S FE1 Fe 1.287 1.928 2 -F4S S2 S 1.286 0.428 3 -F4S FE2 Fe -0.214 0.429 4 -F4S S3 S -0.215 -1.071 5 -F4S FE3 Fe 1.285 -1.072 6 -F4S FE4 Fe -1.715 -1.070 7 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -F4S S1 FE1 SINGLE BEGINDASH 1 -F4S S1 FE2 SINGLE NONE 2 -F4S S1 FE4 SINGLE NONE 3 -F4S S2 FE1 SINGLE BEGINDASH 4 -F4S S2 FE2 SINGLE NONE 5 -F4S S2 FE3 SINGLE NONE 6 -F4S FE2 S3 SINGLE NONE 7 -F4S S3 FE3 SINGLE BEGINDASH 8 -F4S S3 FE4 SINGLE NONE 9 - -_pdbe_chem_comp_substructure.comp_id F4S -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles '[Fe]1[S@]2[Fe][S@]3[Fe][S@@]1[Fe]23' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.3S -_pdbe_chem_comp_substructure.substructure_inchikeys QQACTBFBZNWJMV-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -F4S S1 S1 1 -F4S FE1 S1 1 -F4S S2 S1 1 -F4S FE2 S1 1 -F4S S3 S1 1 -F4S FE3 S1 1 -F4S FE4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id F4S -_pdbe_chem_comp_rdkit_properties.exactmw 319.656 -_pdbe_chem_comp_rdkit_properties.amw 319.581 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 65.700 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.935 -_pdbe_chem_comp_rdkit_properties.CrippenMR 22.773 -_pdbe_chem_comp_rdkit_properties.chi0v 9.505 -_pdbe_chem_comp_rdkit_properties.chi1v 16.068 -_pdbe_chem_comp_rdkit_properties.chi2v 76.500 -_pdbe_chem_comp_rdkit_properties.chi3v 76.500 -_pdbe_chem_comp_rdkit_properties.chi4v 128.335 -_pdbe_chem_comp_rdkit_properties.chi0n 2.639 -_pdbe_chem_comp_rdkit_properties.chi1n 1.299 -_pdbe_chem_comp_rdkit_properties.chi2n 0.500 -_pdbe_chem_comp_rdkit_properties.chi3n 0.500 -_pdbe_chem_comp_rdkit_properties.chi4n 0.272 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.128 -_pdbe_chem_comp_rdkit_properties.kappa1 5.737 -_pdbe_chem_comp_rdkit_properties.kappa2 1.835 -_pdbe_chem_comp_rdkit_properties.kappa3 0.630 -_pdbe_chem_comp_rdkit_properties.Phi 1.504 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -F4S UniChem PDBe F4S -F4S UniChem PDBe SF3 -F4S UniChem PDBe VV2 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +F4S S1 FE1 SING 2.28 0.04 2.28 0.04 +F4S S1 FE2 SING 2.28 0.04 2.28 0.04 +F4S S1 FE4 SING 2.28 0.04 2.28 0.04 +F4S FE1 S2 SING 2.27 0.04 2.27 0.04 +F4S S2 FE2 SING 2.27 0.04 2.27 0.04 +F4S S2 FE3 SING 2.28 0.04 2.28 0.04 +F4S FE2 S3 SING 2.28 0.04 2.28 0.04 +F4S S3 FE3 SING 2.27 0.04 2.27 0.04 +F4S S3 FE4 SING 2.27 0.04 2.27 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -F4S S1 -1.511 -0.098 0.683 ETKDGv3 1 -F4S FE1 -0.098 1.858 -0.346 ETKDGv3 2 -F4S S2 1.042 0.139 1.278 ETKDGv3 3 -F4S FE2 0.397 -0.644 -1.434 ETKDGv3 4 -F4S S3 0.291 0.294 -1.378 ETKDGv3 5 -F4S FE3 1.514 -0.622 0.962 ETKDGv3 6 -F4S FE4 -1.636 -0.927 0.235 ETKDGv3 7 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +F4S acedrg 302 'dictionary generator' +F4S 'acedrg_database' 12 'data source' +F4S rdkit 2019.09.1 'Chemoinformatics tool' +F4S servalcat 0.4.92 'optimization tool' +F4S metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -261,10 +70,3 @@ F4S S1 FE2 S3 109.495 7.609 F4S S2 FE2 S3 109.495 7.609 F4S S2 FE3 S3 109.495 7.609 F4S S1 FE4 S3 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F4S servalcat 0.4.62 'optimization tool' diff --git a/f/FEO.cif b/f/FEO.cif index ca2e6edd79..ef3e6f18c6 100644 --- a/f/FEO.cif +++ b/f/FEO.cif @@ -7,196 +7,41 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FEO FEO feo NON-POLYMER 1 1 '.' +FEO FEO MU-OXO-DIIRON NON-POLYMER 1 0 . data_comp_FEO -_chem_comp.id FEO -_chem_comp.name MU-OXO-DIIRON -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe2 O" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces F2O -_chem_comp.formula_weight 127.689 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code FEO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1HMO -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -FEO FE1 FE1 FE FE 0 0 N N N N N N 30.450 26.873 31.223 FE1 FEO 1 -FEO FE2 FE2 FE FE 0 0 N N N N N N 29.315 27.022 34.275 FE2 FEO 2 -FEO O O O O 0 1 N N N N N N 29.273 27.390 32.548 O FEO 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FEO FE1 FE FE 0.00 30.487 26.790 31.190 +FEO FE2 FE FE 0.00 30.180 26.839 34.270 +FEO O O O -2.00 29.266 27.475 32.561 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -FEO FE1 O SING N N 1 1.97 0.14 1.97 0.14 -FEO FE2 O SING N N 2 1.99 0.08 1.99 0.08 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -FEO SMILES_CANONICAL CACTVS 3.341 "[Fe]O[Fe]" -FEO SMILES CACTVS 3.341 "[Fe]O[Fe]" -FEO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O([Fe])[Fe] -FEO SMILES "OpenEye OEToolkits" 1.5.0 O([Fe])[Fe] -FEO InChI InChI 1.03 InChI=1S/2Fe.O -FEO InChIKey InChI 1.03 NPMYUMBHPJGBFA-UHFFFAOYSA-N - -_pdbx_chem_comp_identifier.comp_id FEO -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.5.0 -_pdbx_chem_comp_identifier.identifier ferriooxyiron - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -FEO 'Create component' 1999-07-08 EBI -FEO 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -FEO FE1 Fe -1.300 -0.247 1 -FEO FE2 Fe 1.299 -0.253 2 -FEO O O 0.001 0.500 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -FEO FE1 O SINGLE NONE 1 -FEO FE2 O SINGLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id FEO -_pdbe_chem_comp_rdkit_properties.exactmw 127.865 -_pdbe_chem_comp_rdkit_properties.amw 127.689 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 36.013 -_pdbe_chem_comp_rdkit_properties.tpsa 9.230 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.073 -_pdbe_chem_comp_rdkit_properties.CrippenMR 1.085 -_pdbe_chem_comp_rdkit_properties.chi0v 3.324 -_pdbe_chem_comp_rdkit_properties.chi1v 1.190 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.115 -_pdbe_chem_comp_rdkit_properties.chi1n 0.289 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.999 -_pdbe_chem_comp_rdkit_properties.kappa1 3.999 -_pdbe_chem_comp_rdkit_properties.kappa2 2.999 -_pdbe_chem_comp_rdkit_properties.kappa3 2.999 -_pdbe_chem_comp_rdkit_properties.Phi 3.998 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -FEO UniChem PDBe FEO -FEO UniChem ChEBI 47411 -FEO UniChem SureChEMBL SCHEMBL328927 - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -FEO FE1 1.460 -0.374 0.000 ETKDGv3 1 -FEO FE2 -1.459 -0.379 0.000 ETKDGv3 2 -FEO O -0.001 0.753 0.000 ETKDGv3 3 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FEO servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FEO FE1 O SING 1.96 0.06 1.96 0.06 +FEO FE2 O SING 2.04 0.08 2.04 0.08 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FEO acedrg 302 'dictionary generator' +FEO 'acedrg_database' 12 'data source' +FEO rdkit 2019.09.1 'Chemoinformatics tool' +FEO servalcat 0.4.92 'optimization tool' +FEO metalCoord 0.1.51 'metal coordination analysis' diff --git a/f/FES.cif b/f/FES.cif index 6fa73e1aba..ba4fa553da 100644 --- a/f/FES.cif +++ b/f/FES.cif @@ -7,220 +7,47 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FES FES fes NON-POLYMER 1 1 '.' +FES FES "FE2/S2 (INORGANIC) CLUSTER" NON-POLYMER 2 0 . data_comp_FES -_chem_comp.id FES -_chem_comp.name "FE2/S2 (INORGANIC) CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe2 S2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 175.820 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code FES -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1CZP -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -FES FE1 FE1 FE FE 0 0 N N N N N N 16.237 5.409 27.398 FE1 FES 1 -FES FE2 FE2 FE FE 0 0 N N N N N N 16.361 2.666 27.488 FE2 FES 2 -FES S1 S1 S S 0 1 N N N N N N 17.422 4.079 28.829 S1 FES 3 -FES S2 S2 S S 0 1 N N N N N N 15.380 3.919 25.972 S2 FES 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FES FE1 FE FE 0.00 16.267 5.329 27.407 +FES FE2 FE FE 0.00 16.366 2.710 27.487 +FES S1 S S -2.00 17.477 4.107 28.889 +FES S2 S S -2.00 15.260 3.932 25.913 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -FES FE1 S1 SING N N 1 2.27 0.04 2.27 0.04 -FES FE1 S2 SING N N 2 2.27 0.04 2.27 0.04 -FES FE2 S1 SING N N 3 2.28 0.04 2.28 0.04 -FES FE2 S2 SING N N 4 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -FES SMILES ACDLabs 10.04 "[Fe]1S[Fe]S1" -FES SMILES_CANONICAL CACTVS 3.341 S1[Fe]S[Fe]1 -FES SMILES CACTVS 3.341 S1[Fe]S[Fe]1 -FES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 S1[Fe]S[Fe]1 -FES SMILES "OpenEye OEToolkits" 1.5.0 S1[Fe]S[Fe]1 -FES InChI InChI 1.03 InChI=1S/2Fe.2S -FES InChIKey InChI 1.03 NIXDOXVAJZFRNF-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -FES "SYSTEMATIC NAME" ACDLabs 10.04 di-mu-sulfidediiron -FES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -FES 'Create component' 1999-07-08 RCSB -FES 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -FES FE1 Fe -1.024 -0.278 1 -FES FE2 Fe 1.024 0.277 2 -FES S1 S -0.277 1.024 3 -FES S2 S 0.278 -1.024 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -FES FE1 S1 SINGLE NONE 1 -FES FE1 S2 SINGLE NONE 2 -FES FE2 S1 SINGLE NONE 3 -FES FE2 S2 SINGLE NONE 4 - -_pdbe_chem_comp_substructure.comp_id FES -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]S[Fe]1' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/2Fe.2S -_pdbe_chem_comp_substructure.substructure_inchikeys NIXDOXVAJZFRNF-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -FES FE1 S1 1 -FES FE2 S1 1 -FES S1 S1 1 -FES S2 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id FES -_pdbe_chem_comp_rdkit_properties.exactmw 175.814 -_pdbe_chem_comp_rdkit_properties.amw 175.824 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 42.444 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.291 -_pdbe_chem_comp_rdkit_properties.CrippenMR 15.182 -_pdbe_chem_comp_rdkit_properties.chi0v 5.365 -_pdbe_chem_comp_rdkit_properties.chi1v 7.141 -_pdbe_chem_comp_rdkit_properties.chi2v 12.750 -_pdbe_chem_comp_rdkit_properties.chi3v 12.750 -_pdbe_chem_comp_rdkit_properties.chi4v 3.187 -_pdbe_chem_comp_rdkit_properties.chi0n 1.524 -_pdbe_chem_comp_rdkit_properties.chi1n 0.577 -_pdbe_chem_comp_rdkit_properties.chi2n 0.083 -_pdbe_chem_comp_rdkit_properties.chi3n 0.083 -_pdbe_chem_comp_rdkit_properties.chi4n 0.021 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.739 -_pdbe_chem_comp_rdkit_properties.kappa1 3.913 -_pdbe_chem_comp_rdkit_properties.kappa2 2.011 -_pdbe_chem_comp_rdkit_properties.kappa3 0.852 -_pdbe_chem_comp_rdkit_properties.Phi 1.968 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -FES UniChem PDBe FES -FES UniChem ChEBI 33739 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FES FE1 S1 SING 2.27 0.04 2.27 0.04 +FES FE1 S2 SING 2.28 0.04 2.28 0.04 +FES FE2 S1 SING 2.27 0.04 2.27 0.04 +FES FE2 S2 SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -FES FE1 0.658 0.900 -0.848 ETKDGv3 1 -FES FE2 -1.113 -0.674 0.570 ETKDGv3 2 -FES S1 1.304 -0.921 0.048 ETKDGv3 3 -FES S2 -0.849 0.696 -0.568 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FES acedrg 302 'dictionary generator' +FES 'acedrg_database' 12 'data source' +FES rdkit 2019.09.1 'Chemoinformatics tool' +FES servalcat 0.4.92 'optimization tool' +FES metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -231,10 +58,3 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FES S2 FE1 S1 109.495 7.609 FES S2 FE2 S1 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FES servalcat 0.4.62 'optimization tool' diff --git a/f/FS2.cif b/f/FS2.cif index 9e71498f11..a871cc37e2 100644 --- a/f/FS2.cif +++ b/f/FS2.cif @@ -7,246 +7,58 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FS2 FS2 fs2 NON-POLYMER 1 1 '.' +FS2 FS2 "FE-S-O HYBRID CLUSTER" NON-POLYMER 5 0 . data_comp_FS2 -_chem_comp.id FS2 -_chem_comp.name "FE-S-O HYBRID CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 O3 S2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2000-05-26 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 335.508 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code FS2 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag Y -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code ? -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -FS2 FE5 FE5 FE FE 0 0 N N N N N N 20.591 19.558 23.917 FE5 FS2 1 -FS2 FE6 FE6 FE FE 0 0 N N N N N N 20.745 22.214 24.458 FE6 FS2 2 -FS2 FE7 FE7 FE FE 0 0 N N N N N N 17.259 18.635 24.994 FE7 FS2 3 -FS2 FE8 FE8 FE FE 0 0 N N N N N N 19.536 20.594 26.854 FE8 FS2 4 -FS2 S5 S5 S S 0 1 N N N N N N 20.035 21.327 22.602 S5 FS2 5 -FS2 S6 S6 S S 0 1 N N N N N N 21.678 20.575 25.697 S6 FS2 6 -FS2 O8 O8 O O 0 1 N N N N N N 18.965 22.342 25.506 O8 FS2 7 -FS2 O9 O9 O O 0 1 N N N N N N 17.717 19.990 26.573 O9 FS2 8 -FS2 O1 O1 O O 0 1 N N N N N N 0 0 0 O1 FS2 9 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FS2 FE5 FE FE 0.00 18.647 19.718 19.045 +FS2 FE6 FE FE 0.00 16.364 19.195 19.283 +FS2 FE7 FE FE 0.00 15.299 14.053 16.156 +FS2 FE8 FE FE 0.00 15.793 16.887 18.444 +FS2 S5 S S -2.00 16.982 21.234 18.365 +FS2 S6 S S -2.00 17.918 17.482 19.103 +FS2 O8 O O -2.00 15.572 18.647 17.532 +FS2 O9 O O -2.00 14.136 13.724 17.737 +FS2 O1 O O -2.00 15.514 15.953 16.710 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -FS2 FE5 S5 SING N N 2 2.33 0.06 2.33 0.06 -FS2 FE5 S6 SING N N 3 2.33 0.06 2.33 0.06 -FS2 FE6 S5 SING N N 6 2.33 0.04 2.33 0.04 -FS2 FE6 S6 SING N N 7 2.33 0.04 2.33 0.04 -FS2 FE6 O8 SING N N 8 1.9 0.11 1.9 0.11 -FS2 FE7 O9 SING N N 9 1.99 0.13 1.99 0.13 -FS2 FE7 O1 SING N N 10 1.99 0.13 1.99 0.13 -FS2 FE8 S6 SING N N 11 2.3 0.09 2.3 0.09 -FS2 FE8 O8 SING N N 12 1.99 0.13 1.99 0.13 -FS2 FE8 O1 SING N N 14 1.99 0.13 1.99 0.13 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -FS2 InChI InChI 1.06 InChI=1S/4Fe.3O.2S -FS2 InChIKey InChI 1.06 DEAINXNPDRNZAH-UHFFFAOYSA-N -FS2 SMILES_CANONICAL CACTVS 3.385 O1[Fe]O[Fe]1O[Fe]2S[Fe]S2 -FS2 SMILES CACTVS 3.385 O1[Fe]O[Fe]1O[Fe]2S[Fe]S2 -FS2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O1[Fe]O2[Fe]134O[Fe]356[S]4[Fe]52S6 -FS2 SMILES "OpenEye OEToolkits" 2.0.7 O1[Fe]O2[Fe]134O[Fe]356[S]4[Fe]52S6 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -FS2 'Create component' 2000-05-26 EBI -FS2 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -FS2 FE5 Fe 0.000 0.000 1 -FS2 FE6 Fe 0.000 0.000 2 -FS2 FE7 Fe 0.000 0.000 3 -FS2 FE8 Fe 0.000 0.000 4 -FS2 S5 S 0.000 0.000 5 -FS2 S6 S 0.000 0.000 6 -FS2 O8 O 0.000 0.000 7 -FS2 O9 O 0.000 0.000 8 -FS2 O1 O 0.000 0.000 9 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -FS2 FE5 FE6 SINGLE NONE 1 -FS2 FE5 S5 SINGLE NONE 2 -FS2 FE5 S6 SINGLE NONE 3 -FS2 FE5 O1 SINGLE NONE 4 -FS2 FE6 FE8 SINGLE NONE 5 -FS2 FE6 S5 SINGLE NONE 6 -FS2 FE6 S6 SINGLE NONE 7 -FS2 FE6 O8 SINGLE NONE 8 -FS2 FE7 O9 SINGLE NONE 9 -FS2 FE7 O1 SINGLE NONE 10 -FS2 FE8 S6 SINGLE NONE 11 -FS2 FE8 O8 SINGLE NONE 12 -FS2 FE8 O9 SINGLE NONE 13 -FS2 FE8 O1 SINGLE NONE 14 - -_pdbe_chem_comp_substructure.comp_id FS2 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe-][O+3]2[Fe@OH23-]34S[Fe]356O[Fe-]125[S]46' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/4Fe.3O.2S/q;3*-1;;;+3;;' -_pdbe_chem_comp_substructure.substructure_inchikeys UJSONCOUTHJUOR-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -FS2 FE5 S1 1 -FS2 FE6 S1 1 -FS2 FE7 S1 1 -FS2 FE8 S1 1 -FS2 S5 S1 1 -FS2 S6 S1 1 -FS2 O8 S1 1 -FS2 O9 S1 1 -FS2 O1 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id FS2 -_pdbe_chem_comp_rdkit_properties.exactmw 335.669 -_pdbe_chem_comp_rdkit_properties.amw 335.511 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 61.832 -_pdbe_chem_comp_rdkit_properties.tpsa 24.460 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.081 -_pdbe_chem_comp_rdkit_properties.CrippenMR 18.437 -_pdbe_chem_comp_rdkit_properties.chi0v 9.505 -_pdbe_chem_comp_rdkit_properties.chi1v 17.343 -_pdbe_chem_comp_rdkit_properties.chi2v 120.381 -_pdbe_chem_comp_rdkit_properties.chi3v 120.381 -_pdbe_chem_comp_rdkit_properties.chi4v 249.427 -_pdbe_chem_comp_rdkit_properties.chi0n 3.455 -_pdbe_chem_comp_rdkit_properties.chi1n 1.982 -_pdbe_chem_comp_rdkit_properties.chi2n 1.696 -_pdbe_chem_comp_rdkit_properties.chi3n 1.696 -_pdbe_chem_comp_rdkit_properties.chi4n 1.202 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.498 -_pdbe_chem_comp_rdkit_properties.kappa1 4.656 -_pdbe_chem_comp_rdkit_properties.kappa2 0.639 -_pdbe_chem_comp_rdkit_properties.kappa3 0.117 -_pdbe_chem_comp_rdkit_properties.Phi 0.331 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -FS2 UniChem PDBe FS2 -FS2 UniChem PDBe VQ8 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FS2 FE5 S5 SING 2.33 0.06 2.33 0.06 +FS2 FE5 S6 SING 2.33 0.06 2.33 0.06 +FS2 FE6 S5 SING 2.33 0.04 2.33 0.04 +FS2 FE6 S6 SING 2.33 0.04 2.33 0.04 +FS2 FE6 O8 SING 2.0 0.09 2.0 0.09 +FS2 FE7 O9 SING 1.99 0.13 1.99 0.13 +FS2 FE7 O1 SING 1.99 0.13 1.99 0.13 +FS2 FE8 S6 SING 2.3 0.09 2.3 0.09 +FS2 FE8 O8 SING 1.99 0.13 1.99 0.13 +FS2 FE8 O1 SING 1.99 0.13 1.99 0.13 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -FS2 FE5 0.974 -1.739 -0.654 ETKDGv3 1 -FS2 FE6 1.341 1.219 -0.525 ETKDGv3 2 -FS2 FE7 -1.847 -0.168 1.199 ETKDGv3 3 -FS2 FE8 -0.655 1.121 0.204 ETKDGv3 4 -FS2 S5 2.148 -0.445 0.836 ETKDGv3 5 -FS2 S6 0.215 -0.084 -1.946 ETKDGv3 6 -FS2 O8 -0.213 1.364 0.574 ETKDGv3 7 -FS2 O9 -1.403 0.326 -0.120 ETKDGv3 8 -FS2 O1 -0.561 -1.596 0.432 ETKDGv3 9 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FS2 acedrg 302 'dictionary generator' +FS2 'acedrg_database' 12 'data source' +FS2 rdkit 2019.09.1 'Chemoinformatics tool' +FS2 servalcat 0.4.92 'optimization tool' +FS2 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -263,10 +75,3 @@ FS2 O9 FE7 O1 90.0 5.0 FS2 O8 FE8 O1 90.0 5.0 FS2 O8 FE8 S6 90.0 5.0 FS2 O1 FE8 S6 120.001 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FS2 servalcat 0.4.62 'optimization tool' diff --git a/f/FSO.cif b/f/FSO.cif index a6b02a17ac..0d51f0b74d 100644 --- a/f/FSO.cif +++ b/f/FSO.cif @@ -7,250 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FSO FSO fso NON-POLYMER 1 1 '.' +FSO FSO "IRON/SULFUR/OXYGEN HYBRID CLUSTER" NON-POLYMER 6 0 . data_comp_FSO -_chem_comp.id FSO -_chem_comp.name "IRON/SULFUR/OXYGEN HYBRID CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 O3 S3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2000-05-04 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 367.573 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code FSO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1E1D -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -FSO FE5 FE5 FE FE 0 0 N N N N N N 53.874 30.062 12.877 FE5 FSO 1 -FSO FE6 FE6 FE FE 0 0 N N N N N N 53.397 27.397 12.998 FE6 FSO 2 -FSO FE7 FE7 FE FE 0 0 N N N N N N 53.547 30.967 16.502 FE7 FSO 3 -FSO FE8 FE8 FE FE 0 0 N N R N N N 51.508 29.051 14.731 FE8 FSO 4 -FSO S5 S5 S S 0 1 N N N N N N 55.341 28.432 13.043 S5 FSO 5 -FSO S6 S6 S S 1 1 N N S N N N 52.044 29.029 12.210 S6 FSO 6 -FSO S7 S7 S S -1 1 N N N N N N 49.620 30.607 14.306 S7 FSO 7 -FSO O8 O8 O O 0 1 N N N N N N 52.770 27.288 14.869 O8 FSO 8 -FSO O9 O9 O O 0 1 N N N N N N 52.021 29.534 16.642 O9 FSO 9 -FSO O10 O10 O O 0 1 N N N N N N 53.482 30.722 14.811 O10 FSO 10 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FSO FE5 FE FE 0.00 53.849 29.939 13.103 +FSO FE6 FE FE 0.00 53.494 27.536 12.952 +FSO FE7 FE FE 0.00 53.647 31.120 16.193 +FSO FE8 FE FE 0.00 51.340 28.678 14.622 +FSO S5 S S -2.00 55.232 28.401 14.222 +FSO S6 S S -2.00 51.803 29.021 12.393 +FSO S7 S S -2.00 49.991 30.541 14.624 +FSO O8 O O -2.00 52.509 27.061 14.624 +FSO O9 O O -2.00 52.490 29.511 16.017 +FSO O10 O O -2.00 53.516 31.430 14.232 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -FSO FE5 S5 SING N N 1 2.33 0.06 2.33 0.06 -FSO FE5 S6 SING N N 2 2.33 0.06 2.33 0.06 -FSO FE5 O10 SING N N 3 1.9 0.1 1.9 0.1 -FSO FE6 S5 SING N N 4 2.33 0.06 2.33 0.06 -FSO FE6 S6 SING N N 5 2.33 0.06 2.33 0.06 -FSO FE6 O8 SING N N 6 1.9 0.1 1.9 0.1 -FSO FE7 O9 SING N N 7 1.99 0.13 1.99 0.13 -FSO FE7 O10 SING N N 8 1.99 0.13 1.99 0.13 -FSO FE8 S6 SING N N 9 2.3 0.09 2.3 0.09 -FSO FE8 S7 SING N N 10 2.3 0.09 2.3 0.09 -FSO FE8 O8 SING N N 11 1.99 0.13 1.99 0.13 -FSO FE8 O9 SING N N 12 1.99 0.13 1.99 0.13 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -FSO InChI InChI 1.06 InChI=1S/4Fe.3O.3S/q;;;;;;;;-1;+1 -FSO InChIKey InChI 1.06 JQPFOUXUGPAEOB-UHFFFAOYSA-N -FSO SMILES_CANONICAL CACTVS 3.385 "[S-][Fe@@]12O[Fe]O[Fe]3S[Fe](O1)[S@@+]23" -FSO SMILES CACTVS 3.385 "[S-][Fe]12O[Fe]O[Fe]3S[Fe](O1)[S+]23" -FSO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2(O[Fe]3[S@@+]2[Fe]1S3)[S-] -FSO SMILES "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2(O[Fe]3[S+]2[Fe]1S3)[S-] - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -FSO 'Create component' 2000-05-04 PDBE -FSO 'Initial release' 2000-06-21 RCSB -FSO 'Other modification' 2008-10-14 PDBE -FSO 'Other modification' 2020-11-09 PDBE -FSO 'Modify charge' 2020-11-09 PDBE -FSO 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -FSO FE5 Fe -1.079 -1.041 1 -FSO FE6 Fe -2.136 0.798 2 -FSO FE7 Fe 1.430 -1.718 3 -FSO FE8 Fe 0.762 0.793 4 -FSO S5 S -2.527 -0.650 5 -FSO S6 S -0.688 0.407 6 -FSO S7 S 2.062 1.541 7 -FSO O8 O 0.376 2.243 8 -FSO O9 O 1.820 -0.270 9 -FSO O10 O -0.020 -2.103 10 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -FSO FE5 S5 SINGLE NONE 1 -FSO S6 FE5 SINGLE BEGINWEDGE 2 -FSO FE5 O10 SINGLE NONE 3 -FSO FE6 S5 SINGLE NONE 4 -FSO FE6 S6 SINGLE NONE 5 -FSO FE6 O8 SINGLE NONE 6 -FSO FE7 O9 SINGLE NONE 7 -FSO FE7 O10 SINGLE NONE 8 -FSO FE8 S6 SINGLE NONE 9 -FSO FE8 S7 SINGLE NONE 10 -FSO FE8 O8 SINGLE NONE 11 -FSO FE8 O9 SINGLE NONE 12 - -_pdbe_chem_comp_substructure.comp_id FSO -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe]2S[Fe]3O[Fe]1[S@@+]23' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/4Fe.3O.2S/q;;;;;;;;+1' -_pdbe_chem_comp_substructure.substructure_inchikeys PLQQTJPNEQWTSR-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -FSO FE5 S1 1 -FSO FE6 S1 1 -FSO FE7 S1 1 -FSO FE8 S1 1 -FSO S5 S1 1 -FSO S6 S1 1 -FSO O8 S1 1 -FSO O9 S1 1 -FSO O10 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id FSO -_pdbe_chem_comp_rdkit_properties.exactmw 367.641 -_pdbe_chem_comp_rdkit_properties.amw 367.578 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 5 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 83.938 -_pdbe_chem_comp_rdkit_properties.tpsa 27.690 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.428 -_pdbe_chem_comp_rdkit_properties.CrippenMR 25.576 -_pdbe_chem_comp_rdkit_properties.chi0v 10.730 -_pdbe_chem_comp_rdkit_properties.chi1v 14.283 -_pdbe_chem_comp_rdkit_properties.chi2v 46.042 -_pdbe_chem_comp_rdkit_properties.chi3v 46.042 -_pdbe_chem_comp_rdkit_properties.chi4v 56.607 -_pdbe_chem_comp_rdkit_properties.chi0n 3.864 -_pdbe_chem_comp_rdkit_properties.chi1n 1.732 -_pdbe_chem_comp_rdkit_properties.chi2n 0.625 -_pdbe_chem_comp_rdkit_properties.chi3n 0.625 -_pdbe_chem_comp_rdkit_properties.chi4n 0.360 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.008 -_pdbe_chem_comp_rdkit_properties.kappa1 8.327 -_pdbe_chem_comp_rdkit_properties.kappa2 2.749 -_pdbe_chem_comp_rdkit_properties.kappa3 1.012 -_pdbe_chem_comp_rdkit_properties.Phi 2.289 - -_pdbe_chem_comp_external_mappings.comp_id FSO -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id FSO +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FSO FE5 S5 SING 2.33 0.06 2.33 0.06 +FSO FE5 S6 SING 2.33 0.06 2.33 0.06 +FSO FE5 O10 SING 1.9 0.1 1.9 0.1 +FSO FE6 S5 SING 2.33 0.04 2.33 0.04 +FSO FE6 S6 SING 2.33 0.04 2.33 0.04 +FSO FE6 O8 SING 2.0 0.09 2.0 0.09 +FSO FE7 O9 SING 1.99 0.13 1.99 0.13 +FSO FE7 O10 SING 1.99 0.13 1.99 0.13 +FSO FE8 S6 SING 2.3 0.09 2.3 0.09 +FSO FE8 S7 SING 2.3 0.09 2.3 0.09 +FSO FE8 O8 SING 1.99 0.13 1.99 0.13 +FSO FE8 O9 SING 1.99 0.13 1.99 0.13 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -FSO FE5 1.359 1.040 -0.940 ETKDGv3 1 -FSO FE6 0.594 -0.212 1.286 ETKDGv3 2 -FSO FE7 -1.602 1.130 -1.180 ETKDGv3 3 -FSO FE8 -0.047 -1.138 0.653 ETKDGv3 4 -FSO S5 0.767 0.596 -2.189 ETKDGv3 5 -FSO S6 2.003 -2.175 0.878 ETKDGv3 6 -FSO S7 0.740 0.675 1.845 ETKDGv3 7 -FSO O8 0.542 -0.326 -0.971 ETKDGv3 8 -FSO O9 -1.742 -0.281 0.468 ETKDGv3 9 -FSO O10 -2.614 0.691 0.150 ETKDGv3 10 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FSO acedrg 302 'dictionary generator' +FSO 'acedrg_database' 12 'data source' +FSO rdkit 2019.09.1 'Chemoinformatics tool' +FSO servalcat 0.4.92 'optimization tool' +FSO metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -262,20 +73,13 @@ _chem_comp_angle.value_angle_esd FSO S5 FE5 S6 109.471 5.0 FSO S5 FE5 O10 109.471 5.0 FSO S6 FE5 O10 109.471 5.0 -FSO S5 FE6 S6 109.471 5.0 -FSO S5 FE6 O8 109.471 5.0 -FSO S6 FE6 O8 109.471 5.0 +FSO O8 FE6 S5 90.0 5.0 +FSO O8 FE6 S6 90.0 5.0 +FSO S5 FE6 S6 119.999 5.0 FSO O9 FE7 O10 90.0 5.0 -FSO S6 FE8 S7 90.0 5.0 -FSO S6 FE8 O9 120.001 5.0 -FSO S6 FE8 O8 90.0 5.0 -FSO S7 FE8 O9 90.0 5.0 -FSO S7 FE8 O8 180.0 5.0 -FSO O9 FE8 O8 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FSO servalcat 0.4.62 'optimization tool' +FSO O8 FE8 O9 90.0 5.0 +FSO O8 FE8 S7 180.0 5.0 +FSO O8 FE8 S6 90.0 5.0 +FSO O9 FE8 S7 90.0 5.0 +FSO O9 FE8 S6 120.001 5.0 +FSO S7 FE8 S6 90.0 5.0 diff --git a/f/FSX.cif b/f/FSX.cif index 2e30d17857..ed4a8a0e9e 100644 --- a/f/FSX.cif +++ b/f/FSX.cif @@ -7,240 +7,61 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FSX FSX fsx NON-POLYMER 1 1 '.' +FSX FSX "BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)" NON-POLYMER 6 0 . data_comp_FSX -_chem_comp.id FSX -_chem_comp.name "BIS-(MU-2-OXO),[(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II)" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 O3 S3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "FE4-S3-O3 CLUSTER" -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2000-06-21 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 367.573 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code FSX -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1E3D -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -FSX FE1 FE1 FE FE 0 0 N N N N N N 37.597 44.042 8.894 FE1 FSX 1 -FSX FE2 FE2 FE FE 0 0 N N N N N N 40.310 45.104 7.647 FE2 FSX 2 -FSX FE3 FE3 FE FE 0 0 N N N N N N 38.895 42.599 10.778 FE3 FSX 3 -FSX FE4 FE4 FE FE 0 0 N N N N N N 40.275 42.102 8.457 FE4 FSX 4 -FSX O1 O1 O O 0 1 N N N N N N 40.899 45.505 9.649 O1 FSX 5 -FSX S2 S2 S S 0 1 N N N N N N 38.148 44.671 10.943 S2 FSX 6 -FSX S3 S3 S S 0 1 N N N N N N 38.014 41.788 8.844 S3 FSX 7 -FSX S4 S4 S S 0 1 N N N N N N 41.108 42.616 10.439 S4 FSX 8 -FSX O24 O24 O O 0 1 N N N N N N 40.604 43.365 7.157 O24 FSX 9 -FSX O12 O12 O O 0 1 N N N N N N 38.454 45.026 7.606 O12 FSX 10 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FSX FE1 FE FE 0.00 37.501 44.030 9.002 +FSX FE2 FE FE 0.00 40.537 45.176 7.494 +FSX FE3 FE FE 0.00 38.878 42.596 10.671 +FSX FE4 FE FE 0.00 40.252 41.936 8.516 +FSX O1 O O -2.00 40.725 45.884 9.377 +FSX S2 S S -2.00 38.078 44.665 11.163 +FSX S3 S S -2.00 37.946 41.761 8.760 +FSX S4 S S -2.00 41.154 42.674 10.529 +FSX O24 O O -2.00 40.651 43.190 7.146 +FSX O12 O O -2.00 38.540 45.016 7.754 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -FSX FE1 S2 SING N N 2 2.33 0.06 2.33 0.06 -FSX FE1 S3 SING N N 3 2.33 0.06 2.33 0.06 -FSX FE1 O12 SING N N 4 1.9 0.1 1.9 0.1 -FSX FE2 O1 SING N N 5 2.02 0.1 2.02 0.1 -FSX FE2 O24 SING N N 6 2.02 0.1 2.02 0.1 -FSX FE2 O12 SING N N 7 2.02 0.1 2.02 0.1 -FSX FE3 S2 SING N N 9 2.28 0.04 2.28 0.04 -FSX FE3 S3 SING N N 10 2.27 0.04 2.27 0.04 -FSX FE3 S4 SING N N 11 2.27 0.04 2.27 0.04 -FSX FE4 S3 SING N N 12 2.33 0.06 2.33 0.06 -FSX FE4 S4 SING N N 13 2.33 0.06 2.33 0.06 -FSX FE4 O24 SING N N 14 1.9 0.1 1.9 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -FSX InChI InChI 1.06 InChI=1S/4Fe.H2O.2O.3S/h;;;;1H2;;;;;/q;;;+1;;;;;;/p-1 -FSX InChIKey InChI 1.06 BIOGFUMNBIDAOG-UHFFFAOYSA-M -FSX SMILES_CANONICAL CACTVS 3.385 O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2 -FSX SMILES CACTVS 3.385 O.O1[Fe]O[Fe]2S[Fe]S[Fe]1S2 -FSX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][Fe]1O[Fe]23S[Fe]245[S]3[Fe]4(O1)S5" -FSX SMILES "OpenEye OEToolkits" 2.0.7 "[O][Fe]1O[Fe]23S[Fe]245[S]3[Fe]4(O1)S5" - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id FSX -_pdbx_chem_comp_synonyms.name "FE4-S3-O3 CLUSTER" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -FSX 'Modify synonyms' 2021-03-01 PDBE -FSX 'Modify descriptor' 2023-09-23 RCSB - -_pdbe_chem_comp_synonyms.comp_id FSX -_pdbe_chem_comp_synonyms.name 'FE4-S3-O3 CLUSTER' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -FSX FE1 Fe 0.022 -0.443 1 -FSX FE2 Fe 0.750 2.186 2 -FSX FE3 Fe 0.025 -1.567 3 -FSX FE4 Fe 0.418 0.345 4 -FSX O1 O -1.927 -0.921 5 -FSX S2 S -0.999 -1.292 6 -FSX S3 S -1.282 0.019 7 -FSX S4 S 1.687 -0.808 8 -FSX O24 O -0.228 1.688 9 -FSX O12 O 1.535 0.793 10 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -FSX FE1 FE3 SINGLE NONE 1 -FSX FE1 S2 SINGLE BEGINWEDGE 2 -FSX FE1 S3 SINGLE NONE 3 -FSX FE1 O12 SINGLE NONE 4 -FSX FE2 O1 SINGLE NONE 5 -FSX FE2 O24 SINGLE NONE 6 -FSX FE2 O12 SINGLE NONE 7 -FSX FE3 FE4 SINGLE NONE 8 -FSX FE3 S2 SINGLE NONE 9 -FSX FE3 S3 SINGLE NONE 10 -FSX FE3 S4 SINGLE NONE 11 -FSX FE4 S3 SINGLE NONE 12 -FSX FE4 S4 SINGLE BEGINDASH 13 -FSX FE4 O24 SINGLE NONE 14 - -_pdbe_chem_comp_substructure.comp_id FSX -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe@]23S[Fe]245S[Fe@]14[S]35' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.2O.3S -_pdbe_chem_comp_substructure.substructure_inchikeys GWWDPZXMCMEZQG-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FSX FE1 S2 SING 2.33 0.06 2.33 0.06 +FSX FE1 S3 SING 2.33 0.06 2.33 0.06 +FSX FE1 O12 SING 1.9 0.1 1.9 0.1 +FSX FE2 O1 SING 2.02 0.1 2.02 0.1 +FSX FE2 O24 SING 2.02 0.1 2.02 0.1 +FSX FE2 O12 SING 2.02 0.1 2.02 0.1 +FSX FE3 S2 SING 2.27 0.04 2.27 0.04 +FSX FE3 S3 SING 2.28 0.04 2.28 0.04 +FSX FE3 S4 SING 2.28 0.04 2.28 0.04 +FSX FE4 S3 SING 2.33 0.06 2.33 0.06 +FSX FE4 S4 SING 2.33 0.06 2.33 0.06 +FSX FE4 O24 SING 1.9 0.1 1.9 0.1 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -FSX FE1 S1 1 -FSX FE2 S1 1 -FSX FE3 S1 1 -FSX FE4 S1 1 -FSX S2 S1 1 -FSX S3 S1 1 -FSX S4 S1 1 -FSX O24 S1 1 -FSX O12 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id FSX -_pdbe_chem_comp_rdkit_properties.exactmw 367.641 -_pdbe_chem_comp_rdkit_properties.amw 367.578 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 69.801 -_pdbe_chem_comp_rdkit_properties.tpsa 38.360 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.679 -_pdbe_chem_comp_rdkit_properties.CrippenMR 25.630 -_pdbe_chem_comp_rdkit_properties.chi0v 10.730 -_pdbe_chem_comp_rdkit_properties.chi1v 19.723 -_pdbe_chem_comp_rdkit_properties.chi2v 141.949 -_pdbe_chem_comp_rdkit_properties.chi3v 141.949 -_pdbe_chem_comp_rdkit_properties.chi4v 298.546 -_pdbe_chem_comp_rdkit_properties.chi0n 3.864 -_pdbe_chem_comp_rdkit_properties.chi1n 1.982 -_pdbe_chem_comp_rdkit_properties.chi2n 1.332 -_pdbe_chem_comp_rdkit_properties.chi3n 1.332 -_pdbe_chem_comp_rdkit_properties.chi4n 0.847 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.008 -_pdbe_chem_comp_rdkit_properties.kappa1 6.484 -_pdbe_chem_comp_rdkit_properties.kappa2 1.187 -_pdbe_chem_comp_rdkit_properties.kappa3 0.278 -_pdbe_chem_comp_rdkit_properties.Phi 0.770 - -_pdbe_chem_comp_external_mappings.comp_id FSX -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id FSX +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FSX acedrg 302 'dictionary generator' +FSX 'acedrg_database' 12 'data source' +FSX rdkit 2019.09.1 'Chemoinformatics tool' +FSX servalcat 0.4.92 'optimization tool' +FSX metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -261,10 +82,3 @@ FSX S2 FE3 S4 109.495 7.609 FSX S3 FE4 O24 109.471 5.0 FSX S3 FE4 S4 109.471 5.0 FSX O24 FE4 S4 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FSX servalcat 0.4.62 'optimization tool' diff --git a/f/FV2.cif b/f/FV2.cif index ce7bee3a94..6432bd50f9 100644 --- a/f/FV2.cif +++ b/f/FV2.cif @@ -7,367 +7,125 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -FV2 FV2 fv2 NON-POLYMER 1 1 '.' +FV2 FV2 "Mo8 cluster" NON-POLYMER 30 0 . data_comp_FV2 -_chem_comp.id FV2 -_chem_comp.name "Mo8 cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo8 O30" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2018-07-31 -_chem_comp.pdbx_modified_date 2018-11-30 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 1247.502 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code FV2 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6GX4 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -FV2 O3 O1 O O 0 1 N N N N N N 45.833 35.107 31.117 O3 FV2 1 -FV2 O1 O2 O O 0 1 N N N N N N 43.810 35.479 33.444 O1 FV2 2 -FV2 O11 O3 O O 0 1 N N N N N N 47.080 30.503 31.547 O11 FV2 3 -FV2 O12 O4 O O 0 1 N N N N N N 46.337 30.952 34.391 O12 FV2 4 -FV2 O13 O5 O O 0 1 N N N N N N 42.421 29.747 28.242 O13 FV2 5 -FV2 O14 O6 O O 0 1 N N N N N N 44.151 30.535 26.572 O14 FV2 6 -FV2 O15 O7 O O 0 1 N N N N N N 42.548 32.350 27.040 O15 FV2 7 -FV2 O16 O8 O O 0 1 N N N N N N 48.022 30.539 29.200 O16 FV2 8 -FV2 O17 O9 O O 0 1 N N N N N N 46.733 32.304 26.240 O17 FV2 9 -FV2 O18 O10 O O 0 1 N N N N N N 49.960 30.820 31.816 O18 FV2 10 -FV2 O19 O11 O O 0 1 N N N N N N 47.794 28.218 29.954 O19 FV2 11 -FV2 O2 O12 O O 0 1 N N N N N N 43.139 34.921 30.662 O2 FV2 12 -FV2 O20 O13 O O 0 1 N N N N N N 48.182 32.358 27.828 O20 FV2 13 -FV2 O22 O14 O O 0 1 N N N N N N 45.500 32.205 28.512 O22 FV2 14 -FV2 O24 O15 O O 0 1 N N N N N N 42.808 32.980 32.546 O24 FV2 15 -FV2 O25 O16 O O 0 1 N N N N N N 44.437 30.367 29.969 O25 FV2 16 -FV2 O26 O17 O O 0 1 N N N N N N 47.772 32.692 32.314 O26 FV2 17 -FV2 O27 O18 O O 0 1 N N N N N N 46.670 36.341 33.058 O27 FV2 18 -FV2 O28 O19 O O 0 1 N N N N N N 45.933 29.328 27.891 O28 FV2 19 -FV2 O29 O20 O O 0 1 N N N N N N 47.961 30.085 26.232 O29 FV2 20 -FV2 O33 O21 O O 0 1 N N N N N N 48.263 34.975 33.992 O33 FV2 21 -FV2 O34 O22 O O 0 1 N N N N N N 49.812 32.788 29.896 O34 FV2 22 -FV2 O35 O23 O O 0 1 N N N N N N 47.265 32.895 30.224 O35 FV2 23 -FV2 O36 O24 O O 0 1 N N N N N N 45.669 28.172 30.688 O36 FV2 24 -FV2 O4 O25 O O 0 1 N N N N N N 45.800 33.627 33.150 O4 FV2 25 -FV2 O5 O26 O O 0 1 N N N N N N 44.908 32.590 31.264 O5 FV2 26 -FV2 O6 O27 O O 0 1 N N N N N N 42.458 32.351 29.457 O6 FV2 27 -FV2 O7 O28 O O 0 1 N N N N N N 44.304 30.613 32.583 O7 FV2 28 -FV2 O8 O29 O O 0 1 N N N N N N 41.963 30.400 31.869 O8 FV2 29 -FV2 O9 O30 O O 0 1 N N N N N N 48.726 35.404 31.120 O9 FV2 30 -FV2 MO1 MO1 MO MO 0 0 N N N N N N 44.221 34.335 32.069 MO1 FV2 31 -FV2 MO2 MO2 MO MO 0 0 N N N N N N 43.175 31.560 31.238 MO2 FV2 32 -FV2 MO3 MO3 MO MO 0 0 N N N N N N 47.356 34.734 32.397 MO3 FV2 33 -FV2 MO4 MO4 MO MO 0 0 N N N N N N 46.008 31.630 32.762 MO4 FV2 34 -FV2 MO5 MO5 MO MO 0 0 N N N N N N 43.612 31.116 28.206 MO5 FV2 35 -FV2 MO6 MO6 MO MO 0 0 N N N N N N 48.621 31.521 30.861 MO6 FV2 36 -FV2 MO7 MO7 MO MO 0 0 N N N N N N 46.400 29.629 29.920 MO7 FV2 37 -FV2 MO8 MO8 MO MO 0 0 N N N N N N 46.892 31.067 27.615 MO8 FV2 38 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +FV2 O3 O O -2.00 45.916 34.931 31.603 +FV2 O1 O O -2.00 43.772 34.914 33.196 +FV2 O11 O O -2.00 46.598 30.966 31.167 +FV2 O12 O O -2.00 46.656 31.238 33.690 +FV2 O13 O O -2.00 42.238 30.553 28.630 +FV2 O14 O O -2.00 43.601 29.956 27.345 +FV2 O15 O O -2.00 43.188 32.283 27.319 +FV2 O16 O O -2.00 47.523 30.927 29.307 +FV2 O17 O O -2.00 46.398 30.134 26.229 +FV2 O18 O O -2.00 48.861 30.847 31.664 +FV2 O19 O O -2.00 47.460 28.733 30.109 +FV2 O2 O O -2.00 43.831 35.044 30.854 +FV2 O20 O O -2.00 47.600 31.956 26.888 +FV2 O22 O O -2.00 45.362 31.555 27.902 +FV2 O24 O O -2.00 43.323 32.818 31.950 +FV2 O25 O O -2.00 44.715 30.623 29.797 +FV2 O26 O O -2.00 47.607 32.893 31.975 +FV2 O27 O O -2.00 46.668 35.632 33.706 +FV2 O28 O O -2.00 46.291 29.206 28.326 +FV2 O29 O O -2.00 48.213 29.847 27.272 +FV2 O33 O O -2.00 47.927 33.945 34.122 +FV2 O34 O O -2.00 49.538 32.303 30.247 +FV2 O35 O O -2.00 47.670 33.190 29.622 +FV2 O36 O O -2.00 45.435 28.677 30.675 +FV2 O4 O O -2.00 45.524 33.409 33.248 +FV2 O5 O O -2.00 45.186 32.731 31.059 +FV2 O6 O O -2.00 43.367 32.352 29.658 +FV2 O7 O O -2.00 44.807 31.060 32.426 +FV2 O8 O O -2.00 42.718 30.527 31.560 +FV2 O9 O O -2.00 48.128 35.122 31.949 +FV2 MO1 MO MO 0.00 44.547 34.000 31.990 +FV2 MO2 MO MO 0.00 43.972 31.544 31.026 +FV2 MO3 MO MO 0.00 46.934 34.236 32.773 +FV2 MO4 MO MO 0.00 46.136 32.115 32.330 +FV2 MO5 MO MO 0.00 43.801 31.205 28.481 +FV2 MO6 MO MO 0.00 47.946 31.870 30.659 +FV2 MO7 MO MO 0.00 46.267 29.921 29.868 +FV2 MO8 MO MO 0.00 46.837 30.715 27.765 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -FV2 O3 MO1 SING N N 1 1.7 0.02 1.7 0.02 -FV2 O3 MO3 SING N N 2 1.7 0.02 1.7 0.02 -FV2 O1 MO1 SING N N 3 1.7 0.02 1.7 0.02 -FV2 O11 MO4 SING N N 4 1.7 0.02 1.7 0.02 -FV2 O11 MO6 SING N N 5 1.7 0.02 1.7 0.02 -FV2 O11 MO7 SING N N 6 1.7 0.02 1.7 0.02 -FV2 O12 MO4 SING N N 7 1.7 0.02 1.7 0.02 -FV2 O13 MO5 SING N N 8 1.7 0.02 1.7 0.02 -FV2 O14 MO5 SING N N 9 1.7 0.02 1.7 0.02 -FV2 O15 MO5 SING N N 10 1.7 0.02 1.7 0.02 -FV2 O16 MO6 SING N N 11 1.7 0.02 1.7 0.02 -FV2 O16 MO7 SING N N 12 1.7 0.02 1.7 0.02 -FV2 O16 MO8 SING N N 13 1.7 0.02 1.7 0.02 -FV2 O17 MO8 SING N N 14 1.7 0.02 1.7 0.02 -FV2 O18 MO6 SING N N 15 1.7 0.02 1.7 0.02 -FV2 O19 MO7 SING N N 16 1.7 0.02 1.7 0.02 -FV2 O2 MO1 SING N N 17 1.7 0.02 1.7 0.02 -FV2 O20 MO8 SING N N 18 1.7 0.02 1.7 0.02 -FV2 O22 MO5 SING N N 19 1.7 0.02 1.7 0.02 -FV2 O22 MO8 SING N N 20 1.7 0.02 1.7 0.02 -FV2 O24 MO1 SING N N 21 1.7 0.02 1.7 0.02 -FV2 O24 MO2 SING N N 22 1.7 0.02 1.7 0.02 -FV2 O25 MO2 SING N N 23 1.7 0.02 1.7 0.02 -FV2 O25 MO5 SING N N 24 1.7 0.02 1.7 0.02 -FV2 O25 MO7 SING N N 25 1.7 0.02 1.7 0.02 -FV2 O26 MO3 SING N N 26 1.7 0.02 1.7 0.02 -FV2 O26 MO4 SING N N 27 1.7 0.02 1.7 0.02 -FV2 O26 MO6 SING N N 28 1.7 0.02 1.7 0.02 -FV2 O27 MO3 SING N N 29 1.7 0.02 1.7 0.02 -FV2 O28 MO7 SING N N 30 1.7 0.02 1.7 0.02 -FV2 O28 MO8 SING N N 31 1.7 0.02 1.7 0.02 -FV2 O29 MO8 SING N N 32 1.7 0.02 1.7 0.02 -FV2 O33 MO3 SING N N 33 1.7 0.02 1.7 0.02 -FV2 O34 MO6 SING N N 34 1.7 0.02 1.7 0.02 -FV2 O35 MO6 SING N N 35 1.7 0.02 1.7 0.02 -FV2 O36 MO7 SING N N 36 1.7 0.02 1.7 0.02 -FV2 O4 MO1 SING N N 37 1.7 0.02 1.7 0.02 -FV2 O4 MO3 SING N N 38 1.7 0.02 1.7 0.02 -FV2 O4 MO4 SING N N 39 1.7 0.02 1.7 0.02 -FV2 O5 MO1 SING N N 40 1.7 0.02 1.7 0.02 -FV2 O5 MO2 SING N N 41 1.7 0.02 1.7 0.02 -FV2 O5 MO4 SING N N 42 1.7 0.02 1.7 0.02 -FV2 O6 MO2 SING N N 43 1.7 0.02 1.7 0.02 -FV2 O6 MO5 SING N N 44 1.7 0.02 1.7 0.02 -FV2 O7 MO2 SING N N 45 1.7 0.02 1.7 0.02 -FV2 O7 MO4 SING N N 46 1.7 0.02 1.7 0.02 -FV2 O8 MO2 SING N N 47 1.7 0.02 1.7 0.02 -FV2 O9 MO3 SING N N 48 1.7 0.02 1.7 0.02 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -FV2 InChI InChI 1.03 InChI=1S/8Mo.18H2O.12O/h;;;;;;;;18*1H2;;;;;;;;;;;;/q2*+1;2*+2;4*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-18 -FV2 InChIKey InChI 1.03 OYDJOMQLWBZCKT-UHFFFAOYSA-A -FV2 SMILES_CANONICAL CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]45O[Mo](O[Mo](O[Mo]1O2)O3)O[Mo](O4)O5 -FV2 SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]23O[Mo]O[Mo]45O[Mo](O[Mo](O[Mo]1O2)O3)O[Mo](O4)O5 -FV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[O][Mo]12(O[Mo]3(O[Mo]456(O3[Mo]7(O1)(O2[Mo]8(O7[Mo]91(O4)(O8[Mo]2(O9[Mo](O15)(O2)(O6)([O])[O])([O])([O])[O])[O])([O])([O])[O])([O])[O])[O])([O])([O])[O])([O])[O]" -FV2 SMILES "OpenEye OEToolkits" 2.0.6 "[O][Mo]12(O[Mo]3(O[Mo]456(O3[Mo]7(O1)(O2[Mo]8(O7[Mo]91(O4)(O8[Mo]2(O9[Mo](O15)(O2)(O6)([O])[O])([O])([O])[O])[O])([O])([O])[O])([O])[O])[O])([O])([O])[O])([O])[O]" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -FV2 'Other modification' 2018-07-31 EBI -FV2 'Initial release' 2018-12-05 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -FV2 O3 O -2.129 0.731 1 -FV2 O1 O 0.869 -0.833 2 -FV2 O11 O -1.371 2.605 3 -FV2 O12 O -0.062 -0.687 4 -FV2 O13 O -0.694 -2.723 5 -FV2 O14 O -0.695 -2.723 6 -FV2 O15 O -0.689 -2.724 7 -FV2 O16 O -0.968 -1.621 8 -FV2 O17 O 1.053 -2.021 9 -FV2 O18 O 2.063 -0.900 10 -FV2 O19 O 0.245 -0.625 11 -FV2 O2 O 0.877 -0.839 12 -FV2 O20 O 1.228 -1.962 13 -FV2 O22 O -1.409 -0.300 14 -FV2 O24 O -2.041 1.622 15 -FV2 O25 O -0.266 2.535 16 -FV2 O26 O -1.647 2.342 17 -FV2 O27 O 2.656 0.249 18 -FV2 O28 O -1.772 1.111 19 -FV2 O29 O 1.237 -1.950 20 -FV2 O33 O 2.656 0.249 21 -FV2 O34 O 2.063 -0.900 22 -FV2 O35 O 2.124 -0.909 23 -FV2 O36 O 0.246 -0.625 24 -FV2 O4 O -1.757 2.172 25 -FV2 O5 O -0.364 0.281 26 -FV2 O6 O -0.977 0.185 27 -FV2 O7 O -1.618 0.335 28 -FV2 O8 O -1.954 -1.269 29 -FV2 O9 O 2.652 0.255 30 -FV2 MO1 Mo 0.774 1.451 31 -FV2 MO2 Mo -0.582 2.952 32 -FV2 MO3 Mo 0.480 0.465 33 -FV2 MO4 Mo 0.303 2.829 34 -FV2 MO5 Mo -1.037 2.920 35 -FV2 MO6 Mo 1.395 -0.150 36 -FV2 MO7 Mo -0.255 0.115 37 -FV2 MO8 Mo -0.631 -1.646 38 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -FV2 O3 MO1 SINGLE NONE 1 -FV2 O3 MO3 SINGLE NONE 2 -FV2 O1 MO1 SINGLE NONE 3 -FV2 O11 MO4 SINGLE NONE 4 -FV2 O11 MO6 SINGLE NONE 5 -FV2 O11 MO7 SINGLE NONE 6 -FV2 O12 MO4 SINGLE NONE 7 -FV2 O13 MO5 SINGLE NONE 8 -FV2 O14 MO5 SINGLE NONE 9 -FV2 O15 MO5 SINGLE NONE 10 -FV2 O16 MO6 SINGLE NONE 11 -FV2 O16 MO7 SINGLE NONE 12 -FV2 O16 MO8 SINGLE NONE 13 -FV2 O17 MO8 SINGLE NONE 14 -FV2 O18 MO6 SINGLE NONE 15 -FV2 O19 MO7 SINGLE NONE 16 -FV2 O2 MO1 SINGLE NONE 17 -FV2 O20 MO8 SINGLE NONE 18 -FV2 O22 MO5 SINGLE NONE 19 -FV2 O22 MO8 SINGLE NONE 20 -FV2 O24 MO1 SINGLE NONE 21 -FV2 O24 MO2 SINGLE NONE 22 -FV2 O25 MO2 SINGLE NONE 23 -FV2 O25 MO5 SINGLE NONE 24 -FV2 O25 MO7 SINGLE NONE 25 -FV2 O26 MO3 SINGLE NONE 26 -FV2 O26 MO4 SINGLE NONE 27 -FV2 O26 MO6 SINGLE NONE 28 -FV2 O27 MO3 SINGLE NONE 29 -FV2 O28 MO7 SINGLE NONE 30 -FV2 O28 MO8 SINGLE NONE 31 -FV2 O29 MO8 SINGLE NONE 32 -FV2 O33 MO3 SINGLE NONE 33 -FV2 O34 MO6 SINGLE NONE 34 -FV2 O35 MO6 SINGLE NONE 35 -FV2 O36 MO7 SINGLE NONE 36 -FV2 O4 MO1 SINGLE NONE 37 -FV2 O4 MO3 SINGLE NONE 38 -FV2 O4 MO4 SINGLE NONE 39 -FV2 O5 MO1 SINGLE NONE 40 -FV2 O5 MO2 SINGLE NONE 41 -FV2 O5 MO4 SINGLE NONE 42 -FV2 O6 MO2 SINGLE NONE 43 -FV2 O6 MO5 SINGLE NONE 44 -FV2 O7 MO2 SINGLE NONE 45 -FV2 O7 MO4 SINGLE NONE 46 -FV2 O8 MO2 SINGLE NONE 47 -FV2 O9 MO3 SINGLE NONE 48 - -_pdbe_chem_comp_substructure.comp_id FV2 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'O1[Mo-]2O[Mo-3]34[O+3]2[Mo-3]2[O+3]5[Mo-2]6O[Mo-2]78O[Mo-2]9%10(O[Mo-]1[O+3]39)O[Mo-4]5([O+3]24)([O+3]67)[O+3]8%10' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/8Mo.12O/q-4;2*-3;3*-2;2*-1;;;;;;;6*+3' -_pdbe_chem_comp_substructure.substructure_inchikeys NWFXCJACYXINGH-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +FV2 O3 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O3 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O1 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O11 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O11 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O11 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O12 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O13 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O14 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O15 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O16 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O16 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O16 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O17 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O18 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O19 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O2 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O20 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O22 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O22 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O24 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O24 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O25 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O25 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O25 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O26 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O26 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O26 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O27 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O28 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O28 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O29 MO8 SING 1.7 0.02 1.7 0.02 +FV2 O33 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O34 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O35 MO6 SING 1.7 0.02 1.7 0.02 +FV2 O36 MO7 SING 1.7 0.02 1.7 0.02 +FV2 O4 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O4 MO3 SING 1.7 0.02 1.7 0.02 +FV2 O4 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O5 MO1 SING 1.7 0.02 1.7 0.02 +FV2 O5 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O5 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O6 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O6 MO5 SING 1.7 0.02 1.7 0.02 +FV2 O7 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O7 MO4 SING 1.7 0.02 1.7 0.02 +FV2 O8 MO2 SING 1.7 0.02 1.7 0.02 +FV2 O9 MO3 SING 1.7 0.02 1.7 0.02 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -FV2 O3 S1 1 -FV2 O11 S1 1 -FV2 O16 S1 1 -FV2 O22 S1 1 -FV2 O24 S1 1 -FV2 O25 S1 1 -FV2 O26 S1 1 -FV2 O28 S1 1 -FV2 O4 S1 1 -FV2 O5 S1 1 -FV2 O6 S1 1 -FV2 O7 S1 1 -FV2 MO1 S1 1 -FV2 MO2 S1 1 -FV2 MO3 S1 1 -FV2 MO4 S1 1 -FV2 MO5 S1 1 -FV2 MO6 S1 1 -FV2 MO7 S1 1 -FV2 MO8 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id FV2 -_pdbe_chem_comp_rdkit_properties.exactmw 1263.091 -_pdbe_chem_comp_rdkit_properties.amw 1247.490 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 30 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 6 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 38 -_pdbe_chem_comp_rdkit_properties.NumAtoms 38 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 38 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 11 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 11 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 11 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 11 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 11 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 11 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 204.688 -_pdbe_chem_comp_rdkit_properties.tpsa 429.780 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.979 -_pdbe_chem_comp_rdkit_properties.CrippenMR 25.377 -_pdbe_chem_comp_rdkit_properties.chi0v 31.569 -_pdbe_chem_comp_rdkit_properties.chi1v 47.329 -_pdbe_chem_comp_rdkit_properties.chi2v 233.333 -_pdbe_chem_comp_rdkit_properties.chi3v 233.333 -_pdbe_chem_comp_rdkit_properties.chi4v 460.476 -_pdbe_chem_comp_rdkit_properties.chi0n 15.513 -_pdbe_chem_comp_rdkit_properties.chi1n 8.000 -_pdbe_chem_comp_rdkit_properties.chi2n 6.667 -_pdbe_chem_comp_rdkit_properties.chi3n 6.667 -_pdbe_chem_comp_rdkit_properties.chi4n 7.916 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.346 -_pdbe_chem_comp_rdkit_properties.kappa1 25.529 -_pdbe_chem_comp_rdkit_properties.kappa2 2.877 -_pdbe_chem_comp_rdkit_properties.kappa3 0.977 -_pdbe_chem_comp_rdkit_properties.Phi 1.933 - -_pdbe_chem_comp_external_mappings.comp_id FV2 -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id FV2 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +FV2 acedrg 302 'dictionary generator' +FV2 'acedrg_database' 12 'data source' +FV2 rdkit 2019.09.1 'Chemoinformatics tool' +FV2 servalcat 0.4.92 'optimization tool' +FV2 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -376,130 +134,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FV2 O3 MO1 O1 89.149 11.007 -FV2 O3 MO1 O2 89.149 11.007 -FV2 O3 MO1 O24 159.751 8.557 -FV2 O3 MO1 O4 89.149 11.007 -FV2 O3 MO1 O5 89.149 11.007 -FV2 O1 MO1 O2 89.149 11.007 -FV2 O1 MO1 O24 89.149 11.007 -FV2 O1 MO1 O4 89.149 11.007 -FV2 O1 MO1 O5 159.751 8.557 -FV2 O2 MO1 O24 89.149 11.007 -FV2 O2 MO1 O4 159.751 8.557 -FV2 O2 MO1 O5 89.149 11.007 -FV2 O24 MO1 O4 89.149 11.007 -FV2 O24 MO1 O5 89.149 11.007 -FV2 O4 MO1 O5 89.149 11.007 -FV2 O25 MO2 O6 89.157 10.995 -FV2 O25 MO2 O8 89.157 10.995 -FV2 O25 MO2 O7 89.157 10.995 -FV2 O25 MO2 O24 159.705 8.368 -FV2 O25 MO2 O5 89.157 10.995 -FV2 O6 MO2 O8 89.157 10.995 -FV2 O6 MO2 O7 159.759 8.501 -FV2 O6 MO2 O24 89.157 10.995 -FV2 O6 MO2 O5 89.157 10.995 -FV2 O8 MO2 O7 89.157 10.995 -FV2 O8 MO2 O24 89.157 10.995 -FV2 O8 MO2 O5 159.759 8.501 -FV2 O7 MO2 O24 89.157 10.995 -FV2 O7 MO2 O5 89.157 10.995 -FV2 O24 MO2 O5 89.157 10.995 -FV2 O3 MO3 O4 89.158 10.986 -FV2 O3 MO3 O26 89.158 10.986 -FV2 O3 MO3 O27 89.158 10.986 -FV2 O3 MO3 O33 159.847 8.682 -FV2 O3 MO3 O9 89.158 10.986 -FV2 O4 MO3 O26 89.158 10.986 -FV2 O4 MO3 O27 89.158 10.986 -FV2 O4 MO3 O33 89.158 10.986 -FV2 O4 MO3 O9 159.847 8.682 -FV2 O26 MO3 O27 159.847 8.682 -FV2 O26 MO3 O33 89.158 10.986 -FV2 O26 MO3 O9 89.158 10.986 -FV2 O27 MO3 O33 89.158 10.986 -FV2 O27 MO3 O9 89.158 10.986 -FV2 O33 MO3 O9 89.158 10.986 -FV2 O11 MO4 O12 89.15 11.024 -FV2 O11 MO4 O7 89.15 11.024 -FV2 O11 MO4 O4 159.723 8.575 -FV2 O11 MO4 O5 89.15 11.024 -FV2 O11 MO4 O26 89.15 11.024 -FV2 O12 MO4 O7 89.15 11.024 -FV2 O12 MO4 O4 89.15 11.024 -FV2 O12 MO4 O5 159.792 8.739 -FV2 O12 MO4 O26 89.15 11.024 -FV2 O7 MO4 O4 89.15 11.024 -FV2 O7 MO4 O5 89.15 11.024 -FV2 O7 MO4 O26 159.723 8.575 -FV2 O4 MO4 O5 89.15 11.024 -FV2 O4 MO4 O26 89.15 11.024 -FV2 O5 MO4 O26 89.15 11.024 -FV2 O13 MO5 O14 89.153 11.042 -FV2 O13 MO5 O25 89.153 11.042 -FV2 O13 MO5 O15 89.153 11.042 -FV2 O13 MO5 O22 159.731 8.698 -FV2 O13 MO5 O6 89.153 11.042 -FV2 O14 MO5 O25 89.153 11.042 -FV2 O14 MO5 O15 89.153 11.042 -FV2 O14 MO5 O22 89.153 11.042 -FV2 O14 MO5 O6 159.731 8.698 -FV2 O25 MO5 O15 159.663 8.534 -FV2 O25 MO5 O22 89.153 11.042 -FV2 O25 MO5 O6 89.153 11.042 -FV2 O15 MO5 O22 89.153 11.042 -FV2 O15 MO5 O6 89.153 11.042 -FV2 O22 MO5 O6 89.153 11.042 -FV2 O16 MO6 O34 89.156 10.976 -FV2 O16 MO6 O35 89.156 10.976 -FV2 O16 MO6 O11 89.156 10.976 -FV2 O16 MO6 O18 89.156 10.976 -FV2 O16 MO6 O26 159.834 8.574 -FV2 O34 MO6 O35 89.156 10.976 -FV2 O34 MO6 O11 159.834 8.574 -FV2 O34 MO6 O18 89.156 10.976 -FV2 O34 MO6 O26 89.156 10.976 -FV2 O35 MO6 O11 89.156 10.976 -FV2 O35 MO6 O18 159.834 8.574 -FV2 O35 MO6 O26 89.156 10.976 -FV2 O11 MO6 O18 89.156 10.976 -FV2 O11 MO6 O26 89.156 10.976 -FV2 O18 MO6 O26 89.156 10.976 -FV2 O16 MO7 O19 89.161 10.991 -FV2 O16 MO7 O25 89.161 10.991 -FV2 O16 MO7 O28 89.161 10.991 -FV2 O16 MO7 O11 89.161 10.991 -FV2 O16 MO7 O36 159.778 8.558 -FV2 O19 MO7 O25 159.778 8.558 -FV2 O19 MO7 O28 89.161 10.991 -FV2 O19 MO7 O11 89.161 10.991 -FV2 O19 MO7 O36 89.161 10.991 -FV2 O25 MO7 O28 89.161 10.991 -FV2 O25 MO7 O11 89.161 10.991 -FV2 O25 MO7 O36 89.161 10.991 -FV2 O28 MO7 O11 159.778 8.558 -FV2 O28 MO7 O36 89.161 10.991 -FV2 O11 MO7 O36 89.161 10.991 -FV2 O16 MO8 O28 89.157 10.994 -FV2 O16 MO8 O29 89.157 10.994 -FV2 O16 MO8 O17 159.8 8.614 -FV2 O16 MO8 O22 89.157 10.994 -FV2 O16 MO8 O20 89.157 10.994 -FV2 O28 MO8 O29 89.157 10.994 -FV2 O28 MO8 O17 89.157 10.994 -FV2 O28 MO8 O22 89.157 10.994 -FV2 O28 MO8 O20 159.74 8.467 -FV2 O29 MO8 O17 89.157 10.994 -FV2 O29 MO8 O22 159.8 8.614 -FV2 O29 MO8 O20 89.157 10.994 -FV2 O17 MO8 O22 89.157 10.994 -FV2 O17 MO8 O20 89.157 10.994 -FV2 O22 MO8 O20 89.157 10.994 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FV2 servalcat 0.4.62 'optimization tool' +FV2 O3 MO1 O1 89.162 10.992 +FV2 O3 MO1 O2 89.162 10.992 +FV2 O3 MO1 O24 159.793 8.582 +FV2 O3 MO1 O4 89.162 10.992 +FV2 O3 MO1 O5 89.162 10.992 +FV2 O1 MO1 O2 89.162 10.992 +FV2 O1 MO1 O24 89.162 10.992 +FV2 O1 MO1 O4 89.162 10.992 +FV2 O1 MO1 O5 159.793 8.582 +FV2 O2 MO1 O24 89.162 10.992 +FV2 O2 MO1 O4 159.733 8.436 +FV2 O2 MO1 O5 89.162 10.992 +FV2 O24 MO1 O4 89.162 10.992 +FV2 O24 MO1 O5 89.162 10.992 +FV2 O4 MO1 O5 89.162 10.992 +FV2 O25 MO2 O6 89.156 11.015 +FV2 O25 MO2 O8 89.156 11.015 +FV2 O25 MO2 O7 89.156 11.015 +FV2 O25 MO2 O24 159.731 8.547 +FV2 O25 MO2 O5 89.156 11.015 +FV2 O6 MO2 O8 89.156 11.015 +FV2 O6 MO2 O7 159.676 8.413 +FV2 O6 MO2 O24 89.156 11.015 +FV2 O6 MO2 O5 89.156 11.015 +FV2 O8 MO2 O7 89.156 11.015 +FV2 O8 MO2 O24 89.156 11.015 +FV2 O8 MO2 O5 159.731 8.547 +FV2 O7 MO2 O24 89.156 11.015 +FV2 O7 MO2 O5 89.156 11.015 +FV2 O24 MO2 O5 89.156 11.015 +FV2 O3 MO3 O4 89.158 10.971 +FV2 O3 MO3 O26 89.158 10.971 +FV2 O3 MO3 O27 89.158 10.971 +FV2 O3 MO3 O33 159.868 8.64 +FV2 O3 MO3 O9 89.158 10.971 +FV2 O4 MO3 O26 89.158 10.971 +FV2 O4 MO3 O27 89.158 10.971 +FV2 O4 MO3 O33 89.158 10.971 +FV2 O4 MO3 O9 159.868 8.64 +FV2 O26 MO3 O27 159.804 8.487 +FV2 O26 MO3 O33 89.158 10.971 +FV2 O26 MO3 O9 89.158 10.971 +FV2 O27 MO3 O33 89.158 10.971 +FV2 O27 MO3 O9 89.158 10.971 +FV2 O33 MO3 O9 89.158 10.971 +FV2 O11 MO4 O12 89.157 10.989 +FV2 O11 MO4 O7 89.157 10.989 +FV2 O11 MO4 O4 159.742 8.433 +FV2 O11 MO4 O5 89.157 10.989 +FV2 O11 MO4 O26 89.157 10.989 +FV2 O12 MO4 O7 89.157 10.989 +FV2 O12 MO4 O4 89.157 10.989 +FV2 O12 MO4 O5 159.742 8.433 +FV2 O12 MO4 O26 89.157 10.989 +FV2 O7 MO4 O4 89.157 10.989 +FV2 O7 MO4 O5 89.157 10.989 +FV2 O7 MO4 O26 159.8 8.576 +FV2 O4 MO4 O5 89.157 10.989 +FV2 O4 MO4 O26 89.157 10.989 +FV2 O5 MO4 O26 89.157 10.989 +FV2 O13 MO5 O14 89.157 10.984 +FV2 O13 MO5 O25 89.157 10.984 +FV2 O13 MO5 O15 89.157 10.984 +FV2 O13 MO5 O22 159.77 8.478 +FV2 O13 MO5 O6 89.157 10.984 +FV2 O14 MO5 O25 89.157 10.984 +FV2 O14 MO5 O15 89.157 10.984 +FV2 O14 MO5 O22 89.157 10.984 +FV2 O14 MO5 O6 159.716 8.344 +FV2 O25 MO5 O15 159.716 8.344 +FV2 O25 MO5 O22 89.157 10.984 +FV2 O25 MO5 O6 89.157 10.984 +FV2 O15 MO5 O22 89.157 10.984 +FV2 O15 MO5 O6 89.157 10.984 +FV2 O22 MO5 O6 89.157 10.984 +FV2 O16 MO6 O34 89.162 10.977 +FV2 O16 MO6 O35 89.162 10.977 +FV2 O16 MO6 O11 89.162 10.977 +FV2 O16 MO6 O18 89.162 10.977 +FV2 O16 MO6 O26 159.849 8.653 +FV2 O34 MO6 O35 89.162 10.977 +FV2 O34 MO6 O11 159.849 8.653 +FV2 O34 MO6 O18 89.162 10.977 +FV2 O34 MO6 O26 89.162 10.977 +FV2 O35 MO6 O11 89.162 10.977 +FV2 O35 MO6 O18 159.849 8.653 +FV2 O35 MO6 O26 89.162 10.977 +FV2 O11 MO6 O18 89.162 10.977 +FV2 O11 MO6 O26 89.162 10.977 +FV2 O18 MO6 O26 89.162 10.977 +FV2 O16 MO7 O19 89.152 11.023 +FV2 O16 MO7 O25 89.152 11.023 +FV2 O16 MO7 O28 89.152 11.023 +FV2 O16 MO7 O11 89.152 11.023 +FV2 O16 MO7 O36 159.734 8.593 +FV2 O19 MO7 O25 159.675 8.449 +FV2 O19 MO7 O28 89.152 11.023 +FV2 O19 MO7 O11 89.152 11.023 +FV2 O19 MO7 O36 89.152 11.023 +FV2 O25 MO7 O28 89.152 11.023 +FV2 O25 MO7 O11 89.152 11.023 +FV2 O25 MO7 O36 89.152 11.023 +FV2 O28 MO7 O11 159.675 8.449 +FV2 O28 MO7 O36 89.152 11.023 +FV2 O11 MO7 O36 89.152 11.023 +FV2 O16 MO8 O28 89.155 11.032 +FV2 O16 MO8 O29 89.155 11.032 +FV2 O16 MO8 O17 159.609 8.327 +FV2 O16 MO8 O22 89.155 11.032 +FV2 O16 MO8 O20 89.155 11.032 +FV2 O28 MO8 O29 89.155 11.032 +FV2 O28 MO8 O17 89.155 11.032 +FV2 O28 MO8 O22 89.155 11.032 +FV2 O28 MO8 O20 159.609 8.327 +FV2 O29 MO8 O17 89.155 11.032 +FV2 O29 MO8 O22 159.609 8.327 +FV2 O29 MO8 O20 89.155 11.032 +FV2 O17 MO8 O22 89.155 11.032 +FV2 O17 MO8 O20 89.155 11.032 +FV2 O22 MO8 O20 89.155 11.032 diff --git a/g/GAK.cif b/g/GAK.cif index 29c0b25616..a453122531 100644 --- a/g/GAK.cif +++ b/g/GAK.cif @@ -7,213 +7,47 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -GAK GAK gak NON-POLYMER 1 1 '.' +GAK GAK "[2Ga-2S] cluster" NON-POLYMER 2 0 . data_comp_GAK -_chem_comp.id GAK -_chem_comp.name "[2Ga-2S] cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Ga2 S2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2015-04-30 -_chem_comp.pdbx_modified_date 2015-09-18 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 203.576 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code GAK -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 5AUK -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -GAK S1 S1 S S 0 1 N N N N N N 6.530 15.553 -7.961 S1 GAK 1 -GAK GA2 GA1 GA GA 0 0 N N N N N N 7.044 13.930 -9.370 GA2 GAK 2 -GAK S2 S2 S S 0 1 N N N N N N 9.291 13.884 -8.995 S2 GAK 3 -GAK GA1 GA2 GA GA 0 0 N N N N N N 8.806 15.577 -7.651 GA1 GAK 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GAK S1 S S -2.00 6.448 15.674 -7.867 +GAK GA2 GA GA 0.00 7.133 14.023 -9.266 +GAK S2 S S -2.00 9.383 13.774 -9.098 +GAK GA1 GA GA 0.00 8.708 15.484 -7.767 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -GAK GA2 S2 SING N N 1 2.27 0.2 2.27 0.2 -GAK GA2 S1 SING N N 2 2.27 0.2 2.27 0.2 -GAK S2 GA1 SING N N 3 2.27 0.2 2.27 0.2 -GAK S1 GA1 SING N N 4 2.27 0.2 2.27 0.2 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -GAK InChI InChI 1.03 InChI=1S/2Ga.2S.2H -GAK InChIKey InChI 1.03 VXAXRCXBFUALTA-UHFFFAOYSA-N -GAK SMILES_CANONICAL CACTVS 3.385 S1[Ga]S[Ga]1 -GAK SMILES CACTVS 3.385 S1[Ga]S[Ga]1 -GAK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 S1[Ga]S[Ga]1 -GAK SMILES "OpenEye OEToolkits" 1.9.2 S1[Ga]S[Ga]1 - -_pdbx_chem_comp_identifier.comp_id GAK -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.9.2 -_pdbx_chem_comp_identifier.identifier 1,3,2$l^{2},4$l^{2}-dithiadigalletane - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -GAK 'Create component' 2015-04-30 RCSB -GAK 'Initial release' 2015-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -GAK S1 S -0.278 -1.024 1 -GAK GA2 Ga -1.024 0.278 2 -GAK S2 S 0.278 1.024 3 -GAK GA1 Ga 1.024 -0.278 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -GAK GA2 S2 SINGLE NONE 1 -GAK GA2 S1 SINGLE NONE 2 -GAK S2 GA1 SINGLE NONE 3 -GAK S1 GA1 SINGLE NONE 4 - -_pdbe_chem_comp_substructure.comp_id GAK -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Ga]S[Ga]1' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/2Ga.2S -_pdbe_chem_comp_substructure.substructure_inchikeys KACQKPAZMJCGGL-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -GAK S1 S1 1 -GAK GA2 S1 1 -GAK S2 S1 1 -GAK GA1 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id GAK -_pdbe_chem_comp_rdkit_properties.exactmw 201.795 -_pdbe_chem_comp_rdkit_properties.amw 203.580 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 44.706 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.535 -_pdbe_chem_comp_rdkit_properties.CrippenMR 26.690 -_pdbe_chem_comp_rdkit_properties.chi0v 8.449 -_pdbe_chem_comp_rdkit_properties.chi1v 14.697 -_pdbe_chem_comp_rdkit_properties.chi2v 54.000 -_pdbe_chem_comp_rdkit_properties.chi3v 54.000 -_pdbe_chem_comp_rdkit_properties.chi4v 13.500 -_pdbe_chem_comp_rdkit_properties.chi0n 1.971 -_pdbe_chem_comp_rdkit_properties.chi1n 0.943 -_pdbe_chem_comp_rdkit_properties.chi2n 0.222 -_pdbe_chem_comp_rdkit_properties.chi3n 0.222 -_pdbe_chem_comp_rdkit_properties.chi4n 0.056 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.973 -_pdbe_chem_comp_rdkit_properties.kappa1 4.140 -_pdbe_chem_comp_rdkit_properties.kappa2 2.200 -_pdbe_chem_comp_rdkit_properties.kappa3 0.984 -_pdbe_chem_comp_rdkit_properties.Phi 2.277 - -_pdbe_chem_comp_external_mappings.comp_id GAK -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id GAK +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GAK GA2 S2 SING 2.27 0.2 2.27 0.2 +GAK GA2 S1 SING 2.27 0.2 2.27 0.2 +GAK S2 GA1 SING 2.27 0.2 2.27 0.2 +GAK S1 GA1 SING 2.27 0.2 2.27 0.2 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -GAK S1 -1.036 -0.832 0.638 ETKDGv3 1 -GAK GA2 -1.136 0.735 0.463 ETKDGv3 2 -GAK S2 1.011 0.931 0.466 ETKDGv3 3 -GAK GA1 1.160 -0.834 0.869 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GAK acedrg 302 'dictionary generator' +GAK 'acedrg_database' 12 'data source' +GAK rdkit 2019.09.1 'Chemoinformatics tool' +GAK servalcat 0.4.92 'optimization tool' +GAK metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -224,10 +58,3 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd GAK S1 GA1 S2 109.471 5.0 GAK S1 GA2 S2 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GAK servalcat 0.4.62 'optimization tool' diff --git a/h/H1T.cif b/h/H1T.cif index 97a80ee311..8bbf745a26 100644 --- a/h/H1T.cif +++ b/h/H1T.cif @@ -7,311 +7,92 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -H1T H1T h1t NON-POLYMER 1 1 '.' +H1T H1T . NON-POLYMER 20 0 . data_comp_H1T -_chem_comp.id H1T -_chem_comp.name -"[[[[bis($l^{1}-oxidanyl)-[$l^{1}-oxidanyl-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-vanadio]oxy-bis($l^{1}-oxidanyl)vanadio]oxy-oxidanylidene-vanadio]-[bis($l^{1}-oxidanyl)vanadio]-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)vanadium" -_chem_comp.type NON-POLYMER -_chem_comp.formula "O20 V7" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2018-11-05 -_chem_comp.pdbx_modified_date 2019-03-29 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 676.579 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code H1T -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 6HWR -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -H1T O10 O1 O O 0 1 N N N N N N -62.031 -42.753 3.043 O10 H1T 1 -H1T O11 O2 O O 0 1 N N N N N N -65.382 -45.212 4.196 O11 H1T 2 -H1T O12 O3 O O 0 1 N N N N N N -60.959 -47.031 -0.172 O12 H1T 3 -H1T O13 O4 O O 0 1 N N N N N N -63.962 -41.003 3.531 O13 H1T 4 -H1T O15 O5 O O 0 1 N N N N N N -63.358 -47.749 0.128 O15 H1T 5 -H1T O14 O6 O O 0 1 N N N N N N -66.246 -44.874 1.553 O14 H1T 6 -H1T O01 O7 O O 0 1 N N N N N N -61.806 -42.998 8.963 O01 H1T 7 -H1T O02 O8 O O 0 1 N N N N N N -61.085 -45.157 10.247 O02 H1T 8 -H1T O03 O9 O O 0 1 N N N N N N -63.704 -44.656 10.870 O03 H1T 9 -H1T O04 O10 O O 0 1 N N N N N N -62.600 -45.928 8.207 O04 H1T 10 -H1T O05 O11 O O 0 1 N N N N N N -65.514 -46.214 9.138 O05 H1T 11 -H1T O06 O12 O O 0 1 N N N N N N -64.634 -45.488 6.571 O06 H1T 12 -H1T O07 O13 O O 0 1 N N N N N N -64.231 -43.967 8.592 O07 H1T 13 -H1T O08 O14 O O 0 1 N N N N N N -61.584 -49.683 0.349 O08 H1T 14 -H1T O09 O15 O O 0 1 N N N N N N -65.680 -47.622 1.252 O09 H1T 15 -H1T O16 O16 O O 0 1 N N N N N N -63.896 -45.869 2.057 O16 H1T 16 -H1T O17 O17 O O 0 1 N N N N N N -63.717 -43.072 5.244 O17 H1T 17 -H1T O18 O18 O O 0 1 N N N N N N -64.572 -43.381 2.658 O18 H1T 18 -H1T O19 O19 O O 0 1 N N N N N N -61.764 -47.992 2.188 O19 H1T 19 -H1T O20 O20 O O 0 1 N N N N N N -65.291 -41.273 6.777 O20 H1T 20 -H1T V07 V1 V V 0 1 N N N N N N -65.544 -45.030 8.113 P01 H1T 21 -H1T V02 V2 V V 0 1 N N N N N N -61.852 -48.126 0.653 P02 H1T 22 -H1T V03 V3 V V 0 1 N N N N N N -64.436 -46.743 0.787 P03 H1T 23 -H1T V04 V4 V V 0 1 N N N N N N -63.549 -42.571 3.623 P04 H1T 24 -H1T V05 V5 V V 0 1 N N N N N N -65.091 -44.921 2.670 P05 H1T 25 -H1T V06 V6 V V 0 1 N N N N N N -64.453 -42.660 6.685 P06 H1T 26 -H1T V01 V7 V V 0 1 N N N N N N -62.578 -44.611 9.394 V01 H1T 27 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H1T O10 O O -2.00 -62.026 -42.831 3.381 +H1T O11 O O -2.00 -65.917 -45.266 3.819 +H1T O12 O O -2.00 -60.819 -47.103 -0.113 +H1T O13 O O -2.00 -63.938 -41.064 3.936 +H1T O15 O O -2.00 -63.350 -47.892 0.129 +H1T O14 O O -2.00 -66.285 -44.743 1.235 +H1T O01 O O -2.00 -61.659 -43.103 9.064 +H1T O02 O O -2.00 -61.023 -44.942 10.754 +H1T O03 O O -2.00 -63.487 -44.466 10.767 +H1T O04 O O -2.00 -62.301 -45.829 8.583 +H1T O05 O O -2.00 -65.778 -45.907 9.373 +H1T O06 O O -2.00 -64.801 -45.979 6.663 +H1T O07 O O -2.00 -64.047 -43.815 8.409 +H1T O08 O O -2.00 -61.382 -49.683 0.221 +H1T O09 O O -2.00 -65.862 -48.001 1.535 +H1T O16 O O -2.00 -64.011 -45.856 2.057 +H1T O17 O O -2.00 -63.865 -43.394 5.221 +H1T O18 O O -2.00 -64.538 -43.314 2.647 +H1T O19 O O -2.00 -61.723 -47.975 2.234 +H1T O20 O O -2.00 -65.561 -41.332 7.023 +H1T V07 V V 0.00 -65.539 -44.800 7.898 +H1T V02 V V 0.00 -61.818 -48.163 0.618 +H1T V03 V V 0.00 -64.763 -46.797 0.640 +H1T V04 V V 0.00 -63.592 -42.651 3.796 +H1T V05 V V 0.00 -65.188 -44.795 2.440 +H1T V06 V V 0.00 -64.493 -42.849 6.884 +H1T V01 V V 0.00 -62.481 -44.462 9.472 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -H1T O10 V04 SING N N 1 1.63 0.04 1.63 0.04 -H1T O11 V05 SING N N 2 1.63 0.04 1.63 0.04 -H1T O12 V02 SING N N 3 1.63 0.04 1.63 0.04 -H1T O13 V04 SING N N 4 1.63 0.04 1.63 0.04 -H1T O15 V02 SING N N 5 1.63 0.04 1.63 0.04 -H1T O15 V03 SING N N 6 1.86 0.19 1.86 0.19 -H1T O14 V05 SING N N 7 1.63 0.04 1.63 0.04 -H1T O01 V01 SING N N 8 1.64 0.03 1.64 0.03 -H1T O02 V01 SING N N 9 2.0 0.04 2.0 0.04 -H1T O03 V01 SING N N 10 1.64 0.03 1.64 0.03 -H1T O04 V01 SING N N 11 1.64 0.03 1.64 0.03 -H1T O05 V07 SING N N 12 1.86 0.19 1.86 0.19 -H1T O06 V07 SING N N 13 1.86 0.19 1.86 0.19 -H1T O07 V07 SING N N 14 1.86 0.19 1.86 0.19 -H1T O07 V06 SING N N 15 1.86 0.19 1.86 0.19 -H1T O07 V01 SING N N 16 2.0 0.04 2.0 0.04 -H1T O08 V02 SING N N 17 1.63 0.04 1.63 0.04 -H1T O09 V03 SING N N 18 1.86 0.19 1.86 0.19 -H1T O16 V03 SING N N 19 1.86 0.19 1.86 0.19 -H1T O16 V05 SING N N 20 1.63 0.04 1.63 0.04 -H1T O17 V04 SING N N 21 1.63 0.04 1.63 0.04 -H1T O17 V06 SING N N 22 1.86 0.19 1.86 0.19 -H1T O18 V04 SING N N 23 1.63 0.04 1.63 0.04 -H1T O18 V05 SING N N 24 1.63 0.04 1.63 0.04 -H1T O19 V02 SING N N 25 1.63 0.04 1.63 0.04 -H1T O20 V06 DOUB N N 26 1.86 0.19 1.86 0.19 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -H1T InChI InChI 1.03 InChI=1S/14H2O.6O.7V/h14*1H2;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;+1;3*+2;+3;+4/p-14 -H1T InChIKey InChI 1.03 MFPKOXVPJRIEPC-UHFFFAOYSA-A -H1T SMILES_CANONICAL CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V].[V]O[V]O[V]O[V]O[V]=O -H1T SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V].[V]O[V]O[V]O[V]O[V]=O -H1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O=[V](O[V]([O])([O])O[V]([O])([O])O[V]([O])O[V]([O])([O])[O])O([V]([O])[O])[V]([O])([O])([O])[O] -H1T SMILES "OpenEye OEToolkits" 2.0.6 O=[V](O[V]([O])([O])O[V]([O])([O])O[V]([O])O[V]([O])([O])[O])O([V]([O])[O])[V]([O])([O])([O])[O] - -_pdbx_chem_comp_identifier.comp_id H1T -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 2.0.6 -_pdbx_chem_comp_identifier.identifier -"[[[[bis($l^{1}-oxidanyl)-[$l^{1}-oxidanyl-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-vanadio]oxy-bis($l^{1}-oxidanyl)vanadio]oxy-oxidanylidene-vanadio]-[bis($l^{1}-oxidanyl)vanadio]-$l^{3}-oxidanyl]-tetrakis($l^{1}-oxidanyl)vanadium" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -H1T 'Create component' 2018-11-05 EBI -H1T 'Other modification' 2018-11-05 EBI -H1T 'Initial release' 2019-04-03 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -H1T O10 O 0.866 -3.715 1 -H1T O11 O 4.413 -0.163 2 -H1T O12 O 1.811 4.335 3 -H1T O13 O 2.366 -3.714 4 -H1T O15 O 0.312 2.834 5 -H1T O14 O 3.662 1.135 6 -H1T O01 O -3.710 -0.633 7 -H1T O02 O -3.166 1.044 8 -H1T O03 O -1.403 1.046 9 -H1T O04 O -0.857 -0.631 10 -H1T O05 O -4.880 -1.671 11 -H1T O06 O -3.579 -3.919 12 -H1T O07 O -2.282 -1.669 13 -H1T O08 O 1.060 5.633 14 -H1T O09 O 2.910 2.836 15 -H1T O16 O 1.613 0.585 16 -H1T O17 O 0.316 -1.666 17 -H1T O18 O 2.914 -1.664 18 -H1T O19 O -0.989 5.083 19 -H1T O20 O -0.981 -3.917 20 -H1T V07 V -3.581 -2.419 21 -H1T V02 V 0.311 4.334 22 -H1T V03 V 1.612 2.085 23 -H1T V04 V 1.615 -2.415 24 -H1T V05 V 2.913 -0.164 25 -H1T V06 V -0.983 -2.417 26 -H1T V01 V -2.283 -0.169 27 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -H1T O10 V04 SINGLE NONE 1 -H1T O11 V05 SINGLE NONE 2 -H1T O12 V02 SINGLE NONE 3 -H1T O13 V04 SINGLE NONE 4 -H1T O15 V02 SINGLE NONE 5 -H1T O15 V03 SINGLE NONE 6 -H1T O14 V05 SINGLE NONE 7 -H1T O01 V01 SINGLE NONE 8 -H1T O02 V01 SINGLE NONE 9 -H1T O03 V01 SINGLE NONE 10 -H1T O04 V01 SINGLE NONE 11 -H1T O05 V07 SINGLE NONE 12 -H1T O06 V07 SINGLE NONE 13 -H1T O07 V07 SINGLE NONE 14 -H1T O07 V06 SINGLE NONE 15 -H1T O07 V01 SINGLE NONE 16 -H1T O08 V02 SINGLE NONE 17 -H1T O09 V03 SINGLE NONE 18 -H1T O16 V03 SINGLE NONE 19 -H1T O16 V05 SINGLE NONE 20 -H1T O17 V04 SINGLE NONE 21 -H1T O17 V06 SINGLE NONE 22 -H1T O18 V04 SINGLE NONE 23 -H1T O18 V05 SINGLE NONE 24 -H1T O19 V02 SINGLE NONE 25 -H1T O20 V06 SINGLE NONE 26 - -_pdbe_chem_comp_rdkit_properties.comp_id H1T -_pdbe_chem_comp_rdkit_properties.exactmw 669.528 -_pdbe_chem_comp_rdkit_properties.amw 676.574 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 20 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 11 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 27 -_pdbe_chem_comp_rdkit_properties.NumAtoms 27 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 27 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 179.163 -_pdbe_chem_comp_rdkit_properties.tpsa 338.120 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.141 -_pdbe_chem_comp_rdkit_properties.CrippenMR 15.723 -_pdbe_chem_comp_rdkit_properties.chi0v 21.072 -_pdbe_chem_comp_rdkit_properties.chi1v 19.572 -_pdbe_chem_comp_rdkit_properties.chi2v 20.967 -_pdbe_chem_comp_rdkit_properties.chi3v 20.967 -_pdbe_chem_comp_rdkit_properties.chi4v 16.097 -_pdbe_chem_comp_rdkit_properties.chi0n 11.295 -_pdbe_chem_comp_rdkit_properties.chi1n 4.747 -_pdbe_chem_comp_rdkit_properties.chi2n 1.233 -_pdbe_chem_comp_rdkit_properties.chi3n 1.233 -_pdbe_chem_comp_rdkit_properties.chi4n 0.714 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.131 -_pdbe_chem_comp_rdkit_properties.kappa1 30.131 -_pdbe_chem_comp_rdkit_properties.kappa2 10.378 -_pdbe_chem_comp_rdkit_properties.kappa3 13.314 -_pdbe_chem_comp_rdkit_properties.Phi 11.581 - -_pdbe_chem_comp_external_mappings.comp_id H1T -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id H1T +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +H1T O10 V04 SING 1.63 0.04 1.63 0.04 +H1T O11 V05 SING 1.63 0.04 1.63 0.04 +H1T O12 V02 SING 1.63 0.04 1.63 0.04 +H1T O13 V04 SING 1.63 0.04 1.63 0.04 +H1T O15 V02 SING 1.63 0.04 1.63 0.04 +H1T O15 V03 SING 1.86 0.19 1.86 0.19 +H1T O14 V05 SING 1.63 0.04 1.63 0.04 +H1T O01 V01 SING 1.64 0.03 1.64 0.03 +H1T O02 V01 SING 2.0 0.04 2.0 0.04 +H1T O03 V01 SING 1.64 0.03 1.64 0.03 +H1T O04 V01 SING 1.64 0.03 1.64 0.03 +H1T O05 V07 SING 1.86 0.19 1.86 0.19 +H1T O06 V07 SING 1.86 0.19 1.86 0.19 +H1T O07 V07 SING 1.86 0.19 1.86 0.19 +H1T O07 V06 SING 1.86 0.19 1.86 0.19 +H1T O07 V01 SING 2.0 0.04 2.0 0.04 +H1T O08 V02 SING 1.63 0.04 1.63 0.04 +H1T O09 V03 SING 1.86 0.19 1.86 0.19 +H1T O16 V03 SING 1.86 0.19 1.86 0.19 +H1T O16 V05 SING 1.63 0.04 1.63 0.04 +H1T O17 V04 SING 1.63 0.04 1.63 0.04 +H1T O17 V06 SING 1.86 0.19 1.86 0.19 +H1T O18 V04 SING 1.63 0.04 1.63 0.04 +H1T O18 V05 SING 1.63 0.04 1.63 0.04 +H1T O19 V02 SING 1.63 0.04 1.63 0.04 +H1T O20 V06 DOUB 1.86 0.19 1.86 0.19 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -H1T O10 -0.248 -2.000 -0.793 ETKDGv3 1 -H1T O11 -2.154 2.630 1.488 ETKDGv3 2 -H1T O12 -6.020 -1.294 2.215 ETKDGv3 3 -H1T O13 -0.170 -0.022 1.762 ETKDGv3 4 -H1T O15 -5.558 -0.891 -0.912 ETKDGv3 5 -H1T O14 -3.166 -0.379 0.822 ETKDGv3 6 -H1T O01 4.741 0.652 -1.783 ETKDGv3 7 -H1T O02 5.925 2.627 -0.765 ETKDGv3 8 -H1T O03 4.591 1.711 1.160 ETKDGv3 9 -H1T O04 7.218 0.553 0.057 ETKDGv3 10 -H1T O05 5.156 -3.649 -0.749 ETKDGv3 11 -H1T O06 7.394 -2.474 1.294 ETKDGv3 12 -H1T O07 4.947 -0.652 0.361 ETKDGv3 13 -H1T O08 -8.490 -1.554 0.238 ETKDGv3 14 -H1T O09 -6.579 1.388 -2.993 ETKDGv3 15 -H1T O16 -4.208 2.069 -0.905 ETKDGv3 16 -H1T O17 1.983 0.264 -0.553 ETKDGv3 17 -H1T O18 -1.104 1.118 -1.102 ETKDGv3 18 -H1T O19 -7.153 1.344 0.831 ETKDGv3 19 -H1T O20 2.514 -0.779 2.474 ETKDGv3 20 -H1T V07 6.143 -2.080 -0.153 ETKDGv3 21 -H1T V02 -6.802 -0.554 0.545 ETKDGv3 22 -H1T V03 -5.103 0.690 -1.935 ETKDGv3 23 -H1T V04 0.085 -0.171 -0.202 ETKDGv3 24 -H1T V05 -2.681 1.356 0.058 ETKDGv3 25 -H1T V06 3.067 -0.913 0.597 ETKDGv3 26 -H1T V01 5.670 1.011 0.639 ETKDGv3 27 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H1T acedrg 302 'dictionary generator' +H1T 'acedrg_database' 12 'data source' +H1T rdkit 2019.09.1 'Chemoinformatics tool' +H1T servalcat 0.4.92 'optimization tool' +H1T metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -357,10 +138,3 @@ H1T O17 V06 O20 120.001 5.0 H1T O05 V07 O06 101.535 5.0 H1T O05 V07 O07 101.535 5.0 H1T O06 V07 O07 101.532 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H1T servalcat 0.4.62 'optimization tool' diff --git a/h/HG2.cif b/h/HG2.cif index 4d80b034bc..31894eac36 100644 --- a/h/HG2.cif +++ b/h/HG2.cif @@ -7,206 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HG2 HG2 hg2 NON-POLYMER 1 1 '.' +HG2 HG2 DIBROMOMERCURY NON-POLYMER 2 0 . data_comp_HG2 -_chem_comp.id HG2 -_chem_comp.name DIBROMOMERCURY -_chem_comp.type NON-POLYMER -_chem_comp.formula "Br2 Hg" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2004-09-20 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 360.398 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code HG2 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1T83 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -HG2 HG HG HG HG 0 0 N N N N N N 44.234 9.981 -2.078 HG HG2 1 -HG2 BR1 BR1 BR BR 0 0 N N N N N N 46.181 9.777 -0.147 BR1 HG2 2 -HG2 BR2 BR2 BR BR 0 0 N N N N N N 44.527 12.279 -0.833 BR2 HG2 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HG2 HG HG HG 0.00 44.435 10.069 -1.913 +HG2 BR1 BR BR -1.00 46.338 9.315 -0.261 +HG2 BR2 BR BR -1.00 44.021 12.549 -1.140 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -HG2 HG BR1 SING N N 1 2.63 0.22 2.63 0.22 -HG2 HG BR2 SING N N 2 2.63 0.22 2.63 0.22 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -HG2 SMILES ACDLabs 10.04 Br[Hg]Br -HG2 SMILES_CANONICAL CACTVS 3.341 Br[Hg]Br -HG2 SMILES CACTVS 3.341 Br[Hg]Br -HG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Br[Hg]Br -HG2 SMILES "OpenEye OEToolkits" 1.5.0 Br[Hg]Br -HG2 InChI InChI 1.03 InChI=1S/2BrH.Hg/h2*1H;/q;;+2/p-2 -HG2 InChIKey InChI 1.03 NGYIMTKLQULBOO-UHFFFAOYSA-L - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -HG2 "SYSTEMATIC NAME" ACDLabs 10.04 "mercury dibromide" -HG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dibromomercury - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -HG2 'Create component' 2004-09-20 RCSB -HG2 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -HG2 HG Hg 4.299 -0.375 1 -HG2 BR1 Br 5.598 0.375 2 -HG2 BR2 Br 3.000 0.375 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -HG2 HG BR1 SINGLE NONE 1 -HG2 HG BR2 SINGLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id HG2 -_pdbe_chem_comp_rdkit_properties.exactmw 359.807 -_pdbe_chem_comp_rdkit_properties.amw 360.398 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 42.922 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.689 -_pdbe_chem_comp_rdkit_properties.CrippenMR 17.854 -_pdbe_chem_comp_rdkit_properties.chi0v 10.133 -_pdbe_chem_comp_rdkit_properties.chi1v 24.372 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.463 -_pdbe_chem_comp_rdkit_properties.chi1n 0.535 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.895 -_pdbe_chem_comp_rdkit_properties.kappa1 4.895 -_pdbe_chem_comp_rdkit_properties.kappa2 3.895 -_pdbe_chem_comp_rdkit_properties.kappa3 3.895 -_pdbe_chem_comp_rdkit_properties.Phi 6.356 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -HG2 UniChem PDBe HG2 -HG2 UniChem ChEBI 49639 -HG2 UniChem eMolecules 487852 -HG2 UniChem eMolecules 882260 -HG2 UniChem fdasrs P986675T8V -HG2 UniChem SureChEMBL SCHEMBL19094 -HG2 UniChem 'PubChem TPHARMA' 16148504 -HG2 UniChem PubChem 9968843 -HG2 UniChem Nikkaji J43.907J -HG2 UniChem 'EPA CompTox Dashboard' DTXSID2064864 -HG2 UniChem ACTor 7789-47-1 -HG2 UniChem 'PubChem TPHARMA' 14945908 -HG2 UniChem PubChem 24612 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HG2 HG BR1 SING 2.63 0.22 2.63 0.22 +HG2 HG BR2 SING 2.63 0.22 2.63 0.22 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -HG2 HG 0.000 0.770 0.000 ETKDGv3 1 -HG2 BR1 2.512 0.522 0.000 ETKDGv3 2 -HG2 BR2 -2.512 1.019 0.000 ETKDGv3 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HG2 acedrg 302 'dictionary generator' +HG2 'acedrg_database' 12 'data source' +HG2 rdkit 2019.09.1 'Chemoinformatics tool' +HG2 servalcat 0.4.92 'optimization tool' +HG2 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -216,10 +54,3 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd HG2 BR1 HG BR2 101.535 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HG2 servalcat 0.4.62 'optimization tool' diff --git a/h/HGI.cif b/h/HGI.cif index 1f9e5bd602..2e4cf00d21 100644 --- a/h/HGI.cif +++ b/h/HGI.cif @@ -7,256 +7,44 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HGI HGI hgi NON-POLYMER 1 1 '.' +HGI HGI "MERCURY (II) IODIDE" NON-POLYMER 2 0 . data_comp_HGI -_chem_comp.id HGI -_chem_comp.name "MERCURY (II) IODIDE" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Hg I2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "MERCURY DIIODIDE" -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2001-06-20 -_chem_comp.pdbx_modified_date 2021-03-01 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 454.399 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code HGI -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1J99 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -HGI HG HG HG HG 0 0 N N N N N N 4.094 -27.598 34.690 HG HGI 1 -HGI I1 I1 I I 0 1 N N N N N N 6.239 -27.907 36.021 I1 HGI 2 -HGI I2 I2 I I 0 1 N N N N N N 4.437 -26.429 32.307 I2 HGI 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +HGI HG HG HG 0.00 4.076 -27.592 34.682 +HGI I1 I I -1.00 6.266 -28.226 36.090 +HGI I2 I I -1.00 4.316 -26.404 32.292 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -HGI HG I1 SING N N 1 2.68 0.04 2.68 0.04 -HGI HG I2 SING N N 2 2.68 0.04 2.68 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -HGI SMILES ACDLabs 10.04 I[Hg]I -HGI SMILES_CANONICAL CACTVS 3.341 I[Hg]I -HGI SMILES CACTVS 3.341 I[Hg]I -HGI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 I[Hg]I -HGI SMILES "OpenEye OEToolkits" 1.5.0 I[Hg]I -HGI InChI InChI 1.03 InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2 -HGI InChIKey InChI 1.03 YFDLHELOZYVNJE-UHFFFAOYSA-L - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -HGI "SYSTEMATIC NAME" ACDLabs 10.04 "mercury diiodide" -HGI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 diiodomercury - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -HGI 'Create component' 2001-06-20 RCSB -HGI 'Modify descriptor' 2011-06-04 RCSB -HGI 'Modify synonyms' 2021-03-01 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id HGI -_pdbx_chem_comp_synonyms.name "MERCURY DIIODIDE" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_drugbank_details.comp_id HGI -_pdbe_chem_comp_drugbank_details.drugbank_id DB04445 -_pdbe_chem_comp_drugbank_details.type 'small molecule' -_pdbe_chem_comp_drugbank_details.name 'Mercuric iodide' -_pdbe_chem_comp_drugbank_details.description ? -_pdbe_chem_comp_drugbank_details.cas_number 7774-29-0 -_pdbe_chem_comp_drugbank_details.mechanism_of_action ? - -loop_ -_pdbe_chem_comp_synonyms.comp_id -_pdbe_chem_comp_synonyms.name -_pdbe_chem_comp_synonyms.provenance -_pdbe_chem_comp_synonyms.type -HGI 'Mercuric Iodide' ChEMBL 'International Nonproprietary Name' -HGI 'MERCURY DIIODIDE' wwPDB ? -HGI 'Mercuric iodide red' DrugBank ? -HGI 'Mercuric iodide, red' DrugBank ? -HGI 'Mercury Diiodide' DrugBank ? -HGI 'Red mercuric iodide' DrugBank ? - -_pdbe_chem_comp_drugbank_classification.comp_id HGI -_pdbe_chem_comp_drugbank_classification.drugbank_id DB04445 -_pdbe_chem_comp_drugbank_classification.parent 'Transition metal iodides' -_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds' -_pdbe_chem_comp_drugbank_classification.class 'Transition metal salts' -_pdbe_chem_comp_drugbank_classification.superclass 'Mixed metal/non-metal compounds' -_pdbe_chem_comp_drugbank_classification.description -'This compound belongs to the class of inorganic compounds known as transition metal iodides. These are inorganic compounds in which the largest halogen atom is Iodine, and the heaviest metal atom is a transition metal.' - -_pdbe_chem_comp_drugbank_targets.comp_id HGI -_pdbe_chem_comp_drugbank_targets.drugbank_id DB04445 -_pdbe_chem_comp_drugbank_targets.name 'Bile salt sulfotransferase' -_pdbe_chem_comp_drugbank_targets.organism Humans -_pdbe_chem_comp_drugbank_targets.uniprot_id Q06520 -_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown -_pdbe_chem_comp_drugbank_targets.ordinal 1 - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -HGI HG Hg 4.299 -0.375 1 -HGI I1 I 5.598 0.375 2 -HGI I2 I 3.000 0.375 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -HGI HG I1 SINGLE NONE 1 -HGI HG I2 SINGLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id HGI -_pdbe_chem_comp_rdkit_properties.exactmw 455.780 -_pdbe_chem_comp_rdkit_properties.amw 454.398 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 49.915 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.769 -_pdbe_chem_comp_rdkit_properties.CrippenMR 28.040 -_pdbe_chem_comp_rdkit_properties.chi0v 11.276 -_pdbe_chem_comp_rdkit_properties.chi1v 31.464 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.463 -_pdbe_chem_comp_rdkit_properties.chi1n 0.535 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.395 -_pdbe_chem_comp_rdkit_properties.kappa1 5.395 -_pdbe_chem_comp_rdkit_properties.kappa2 4.395 -_pdbe_chem_comp_rdkit_properties.kappa3 4.395 -_pdbe_chem_comp_rdkit_properties.Phi 7.904 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -HGI UniChem DrugBank DB04445 -HGI UniChem PDBe HGI -HGI UniChem ChEBI 49659 -HGI UniChem eMolecules 477612 -HGI UniChem fdasrs R03O05RB0P -HGI UniChem SureChEMBL SCHEMBL18867 -HGI UniChem 'PubChem TPHARMA' 15154463 -HGI UniChem 'PubChem TPHARMA' 16835903 -HGI UniChem PubChem 24485 -HGI UniChem ACTor 37320-91-5 -HGI UniChem ACTor 7774-29-0 -HGI UniChem Nikkaji J43.908H -HGI UniChem 'EPA CompTox Dashboard' DTXSID9042124 -HGI UniChem DrugCentral 4789 -HGI UniChem rxnorm 'MERCURIC IODIDE' -HGI UniChem 'Probes And Drugs' PD006210 -HGI UniChem eMolecules 712859 -HGI UniChem PubChem 139047122 -HGI UniChem PubChem 181518 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +HGI HG I1 SING 2.68 0.04 2.68 0.04 +HGI HG I2 SING 2.68 0.04 2.68 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -HGI HG -0.000 0.212 0.000 ETKDGv3 1 -HGI I1 -2.608 0.989 0.000 ETKDGv3 2 -HGI I2 2.608 -0.564 0.000 ETKDGv3 3 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +HGI acedrg 302 'dictionary generator' +HGI 'acedrg_database' 12 'data source' +HGI rdkit 2019.09.1 'Chemoinformatics tool' +HGI servalcat 0.4.92 'optimization tool' +HGI metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -265,11 +53,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGI I1 HG I2 120.001 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HGI servalcat 0.4.62 'optimization tool' +HGI I1 HG I2 119.999 5.0 diff --git a/i/ICE.cif b/i/ICE.cif index 6264121f8e..dcdef4b8b7 100644 --- a/i/ICE.cif +++ b/i/ICE.cif @@ -7,282 +7,84 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICE ICE ice NON-POLYMER 1 1 '.' +ICE ICE "iron-sulfur-molybdenum cluster with interstitial carbon" NON-POLYMER 9 0 . data_comp_ICE -_chem_comp.id ICE -_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon" -_chem_comp.type NON-POLYMER -_chem_comp.formula "C Fe7 Mo S8" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2014-06-10 -_chem_comp.pdbx_modified_date 2014-09-26 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 755.386 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code ICE -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 4TKV -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -ICE FE1 FE1 FE FE 0 0 N N N N N N 35.753 7.581 -12.182 FE1 ICE 1 -ICE MO1 MO1 MO MO 0 0 N N N N N N 38.496 5.661 -6.039 MO1 ICE 2 -ICE FE2 FE2 FE FE 0 0 N N N N N N 37.274 5.788 -10.921 FE2 ICE 3 -ICE FE3 FE3 FE FE 0 0 N N N N N N 35.212 6.916 -9.661 FE3 ICE 4 -ICE FE4 FE4 FE FE 0 0 N N R N N N 37.369 8.343 -10.209 FE4 ICE 5 -ICE FE5 FE5 FE FE 0 0 N N N N N N 38.418 7.624 -7.927 FE5 ICE 6 -ICE FE6 FE6 FE FE 0 0 N N N N N N 38.247 5.097 -8.634 FE6 ICE 7 -ICE FE7 FE7 FE FE 0 0 N N N N N N 36.259 6.217 -7.399 FE7 ICE 8 -ICE CX CX C C 0 1 N N N N N N 37.113 6.680 -9.123 CX ICE 9 -ICE S1A S1A S S 0 1 N N N N N N 38.056 7.476 -12.210 S1A ICE 10 -ICE S1B S1B S S 0 1 N N N N N N 40.057 6.076 -7.757 S1B ICE 11 -ICE S2A S2A S S 0 1 N N N N N N 35.107 5.531 -11.453 S2A ICE 12 -ICE S3A S3A S S 0 1 N N N N N N 38.808 9.571 -9.009 S3A ICE 13 -ICE S3B S3B S S 0 1 N N N N N N 37.015 4.121 -7.066 S3B ICE 14 -ICE S4A S4A S S 0 1 N N N N N N 35.200 9.011 -10.483 S4A ICE 15 -ICE S4B S4B S S 0 1 N N N N N N 37.233 7.647 -6.007 S4B ICE 16 -ICE S5A S5A S S 0 1 N N N N N N 34.095 6.479 -7.782 S5A ICE 17 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICE FE1 FE FE 0.00 35.905 7.421 -11.859 +ICE MO1 MO MO 0.00 38.855 4.961 -7.059 +ICE FE2 FE FE 0.00 37.229 5.925 -10.711 +ICE FE3 FE FE 0.00 34.882 7.042 -9.841 +ICE FE4 FE FE 0.00 37.267 8.656 -10.477 +ICE FE5 FE FE 0.00 38.637 7.654 -8.057 +ICE FE6 FE FE 0.00 37.792 5.478 -9.739 +ICE FE7 FE FE 0.00 36.190 5.998 -7.404 +ICE CX C C -4.00 36.937 7.008 -9.059 +ICE S1A S S -2.00 38.170 7.346 -12.179 +ICE S1B S S -2.00 39.885 6.045 -9.130 +ICE S2A S S -2.00 35.169 5.317 -11.380 +ICE S3A S S -2.00 38.547 9.814 -8.918 +ICE S3B S S -2.00 36.857 3.996 -8.324 +ICE S4A S S -2.00 35.026 9.191 -10.681 +ICE S4B S S -2.00 37.708 7.064 -6.023 +ICE S5A S S -2.00 34.006 6.740 -7.707 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -ICE FE1 S1A SING N N 1 2.27 0.04 2.27 0.04 -ICE FE1 S2A SING N N 2 2.27 0.04 2.27 0.04 -ICE FE1 S4A SING N N 3 2.27 0.04 2.27 0.04 -ICE FE2 CX SING N N 4 2.04 0.06 2.04 0.06 -ICE FE2 S1A SING N N 5 2.25 0.01 2.25 0.01 -ICE FE2 S2A SING N N 6 2.25 0.01 2.25 0.01 -ICE FE3 CX SING N N 7 2.0 0.13 2.0 0.13 -ICE FE3 S2A SING N N 8 2.33 0.04 2.33 0.04 -ICE FE3 S4A SING N N 9 2.33 0.04 2.33 0.04 -ICE FE3 S5A SING N N 10 2.33 0.04 2.33 0.04 -ICE FE4 CX SING N N 11 2.0 0.13 2.0 0.13 -ICE FE4 S1A SING N N 12 2.33 0.04 2.33 0.04 -ICE FE4 S3A SING N N 13 2.33 0.04 2.33 0.04 -ICE FE4 S4A SING N N 14 2.33 0.04 2.33 0.04 -ICE FE5 CX SING N N 15 2.0 0.13 2.0 0.13 -ICE FE5 S1B SING N N 16 2.33 0.04 2.33 0.04 -ICE FE5 S3A SING N N 17 2.33 0.04 2.33 0.04 -ICE FE5 S4B SING N N 18 2.33 0.04 2.33 0.04 -ICE FE6 CX SING N N 19 1.8 0.07 1.8 0.07 -ICE FE6 S1B SING N N 20 2.27 0.09 2.27 0.09 -ICE FE6 S3B SING N N 21 2.27 0.09 2.27 0.09 -ICE FE7 CX SING N N 22 2.0 0.13 2.0 0.13 -ICE FE7 S3B SING N N 23 2.33 0.04 2.33 0.04 -ICE FE7 S4B SING N N 24 2.33 0.04 2.33 0.04 -ICE FE7 S5A SING N N 25 2.33 0.04 2.33 0.04 -ICE MO1 S1B SING N N 26 2.42 0.1 2.42 0.1 -ICE MO1 S3B SING N N 27 2.42 0.1 2.42 0.1 -ICE MO1 S4B SING N N 28 2.42 0.1 2.42 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -ICE InChI InChI 1.03 InChI=1S/C.7Fe.Mo.8S -ICE InChIKey InChI 1.03 BJBPMDQXUSSDMI-UHFFFAOYSA-N -ICE SMILES_CANONICAL CACTVS 3.385 S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|[Fe]9S%10|[Mo]8S6|[Fe]%10%11S[Fe@]4%12S|3[Fe]|2[C]579%11%12 -ICE SMILES CACTVS 3.385 S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|[Fe]9S%10|[Mo]8S6|[Fe]%10%11S[Fe]4%12S|3[Fe]|2[C]579%11%12 -ICE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 C12345[Fe]6[S]7[Fe]18S[Fe]29[S]1[Fe]3[S]2[Fe]4([S]9[Mo]12)S[Fe]51[S]6[Fe]7[S]81 -ICE SMILES "OpenEye OEToolkits" 1.7.6 C12345[Fe]6[S]7[Fe]18S[Fe]29[S]1[Fe]3[S]2[Fe]4([S]9[Mo]12)S[Fe]51[S]6[Fe]7[S]81 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -ICE 'Create component' 2014-06-10 RCSB -ICE 'Initial release' 2014-10-01 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -ICE FE1 Fe 0.000 0.000 1 -ICE MO1 Mo 0.000 0.000 2 -ICE FE2 Fe 0.000 0.000 3 -ICE FE3 Fe 0.000 0.000 4 -ICE FE4 Fe 0.000 0.000 5 -ICE FE5 Fe 0.000 0.000 6 -ICE FE6 Fe 0.000 0.000 7 -ICE FE7 Fe 0.000 0.000 8 -ICE CX C 0.000 0.000 9 -ICE S1A S 0.000 0.000 10 -ICE S1B S 0.000 0.000 11 -ICE S2A S 0.000 0.000 12 -ICE S3A S 0.000 0.000 13 -ICE S3B S 0.000 0.000 14 -ICE S4A S 0.000 0.000 15 -ICE S4B S 0.000 0.000 16 -ICE S5A S 0.000 0.000 17 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -ICE FE1 S1A SINGLE NONE 1 -ICE FE1 S2A SINGLE NONE 2 -ICE S4A FE1 SINGLE BEGINWEDGE 3 -ICE FE2 CX SINGLE NONE 4 -ICE FE2 S1A SINGLE NONE 5 -ICE FE2 S2A SINGLE NONE 6 -ICE FE3 CX SINGLE NONE 7 -ICE FE3 S2A SINGLE NONE 8 -ICE FE3 S4A SINGLE NONE 9 -ICE FE3 S5A SINGLE BEGINDASH 10 -ICE FE4 CX SINGLE NONE 11 -ICE FE4 S1A SINGLE NONE 12 -ICE FE4 S3A SINGLE BEGINWEDGE 13 -ICE FE4 S4A SINGLE NONE 14 -ICE FE5 CX SINGLE NONE 15 -ICE FE5 S1B SINGLE NONE 16 -ICE FE5 S3A SINGLE BEGINDASH 17 -ICE FE5 S4B SINGLE NONE 18 -ICE FE6 CX SINGLE NONE 19 -ICE FE6 S1B SINGLE NONE 20 -ICE FE6 S3B SINGLE NONE 21 -ICE FE7 CX SINGLE NONE 22 -ICE FE7 S3B SINGLE NONE 23 -ICE FE7 S4B SINGLE NONE 24 -ICE FE7 S5A SINGLE BEGINWEDGE 25 -ICE MO1 S1B SINGLE NONE 26 -ICE MO1 S3B SINGLE NONE 27 -ICE S4B MO1 SINGLE BEGINWEDGE 28 - -_pdbe_chem_comp_substructure.comp_id ICE -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S1[Fe@-]23[S]4[Fe-]5[S]6[Mo]4[S@]2[Fe@@-]62S[Fe@@-]46[S]7[Fe]8[S]9[Fe-]7[C+6]5432[Fe@-]19[S@@]86' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.8S/q+6;;6*-1;;;;;;;;;' -_pdbe_chem_comp_substructure.substructure_inchikeys YQLHVAHZZPLTIV-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICE FE1 S1A SING 2.28 0.04 2.28 0.04 +ICE FE1 S2A SING 2.27 0.04 2.27 0.04 +ICE FE1 S4A SING 2.28 0.04 2.28 0.04 +ICE FE2 CX SING 2.04 0.06 2.04 0.06 +ICE FE2 S1A SING 2.25 0.01 2.25 0.01 +ICE FE2 S2A SING 2.25 0.01 2.25 0.01 +ICE FE3 CX SING 2.0 0.13 2.0 0.13 +ICE FE3 S2A SING 2.33 0.04 2.33 0.04 +ICE FE3 S4A SING 2.33 0.04 2.33 0.04 +ICE FE3 S5A SING 2.33 0.04 2.33 0.04 +ICE FE4 CX SING 2.0 0.13 2.0 0.13 +ICE FE4 S1A SING 2.33 0.04 2.33 0.04 +ICE FE4 S3A SING 2.33 0.04 2.33 0.04 +ICE FE4 S4A SING 2.33 0.04 2.33 0.04 +ICE FE5 CX SING 2.0 0.13 2.0 0.13 +ICE FE5 S1B SING 2.33 0.04 2.33 0.04 +ICE FE5 S3A SING 2.33 0.04 2.33 0.04 +ICE FE5 S4B SING 2.33 0.04 2.33 0.04 +ICE FE6 CX SING 1.8 0.07 1.8 0.07 +ICE FE6 S1B SING 2.27 0.09 2.27 0.09 +ICE FE6 S3B SING 2.27 0.09 2.27 0.09 +ICE FE7 CX SING 2.0 0.13 2.0 0.13 +ICE FE7 S3B SING 2.33 0.04 2.33 0.04 +ICE FE7 S4B SING 2.33 0.04 2.33 0.04 +ICE FE7 S5A SING 2.33 0.04 2.33 0.04 +ICE MO1 S1B SING 2.42 0.1 2.42 0.1 +ICE MO1 S3B SING 2.42 0.1 2.42 0.1 +ICE MO1 S4B SING 2.42 0.1 2.42 0.1 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -ICE FE1 S1 1 -ICE MO1 S1 1 -ICE FE2 S1 1 -ICE FE3 S1 1 -ICE FE4 S1 1 -ICE FE5 S1 1 -ICE FE6 S1 1 -ICE FE7 S1 1 -ICE CX S1 1 -ICE S1A S1 1 -ICE S1B S1 1 -ICE S2A S1 1 -ICE S3A S1 1 -ICE S3B S1 1 -ICE S4A S1 1 -ICE S4B S1 1 -ICE S5A S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id ICE -_pdbe_chem_comp_rdkit_properties.exactmw 757.227 -_pdbe_chem_comp_rdkit_properties.amw 755.402 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 14 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 14 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 14 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 14 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 4 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 129.919 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 5.247 -_pdbe_chem_comp_rdkit_properties.CrippenMR 63.971 -_pdbe_chem_comp_rdkit_properties.chi0v 22.917 -_pdbe_chem_comp_rdkit_properties.chi1v 47.169 -_pdbe_chem_comp_rdkit_properties.chi2v 421.228 -_pdbe_chem_comp_rdkit_properties.chi3v 421.228 -_pdbe_chem_comp_rdkit_properties.chi4v 1098.549 -_pdbe_chem_comp_rdkit_properties.chi0n 6.649 -_pdbe_chem_comp_rdkit_properties.chi1n 4.303 -_pdbe_chem_comp_rdkit_properties.chi2n 4.350 -_pdbe_chem_comp_rdkit_properties.chi3n 4.350 -_pdbe_chem_comp_rdkit_properties.chi4n 3.946 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.125 -_pdbe_chem_comp_rdkit_properties.kappa1 10.457 -_pdbe_chem_comp_rdkit_properties.kappa2 1.855 -_pdbe_chem_comp_rdkit_properties.kappa3 0.295 -_pdbe_chem_comp_rdkit_properties.Phi 1.141 - -_pdbe_chem_comp_external_mappings.comp_id ICE -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id ICE +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICE acedrg 302 'dictionary generator' +ICE 'acedrg_database' 12 'data source' +ICE rdkit 2019.09.1 'Chemoinformatics tool' +ICE servalcat 0.4.92 'optimization tool' +ICE metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -294,43 +96,36 @@ _chem_comp_angle.value_angle_esd ICE S1A FE1 S2A 109.495 7.609 ICE S1A FE1 S4A 109.495 7.609 ICE S2A FE1 S4A 109.495 7.609 +ICE CX FE2 S1A 109.471 5.0 +ICE CX FE2 S2A 109.471 5.0 ICE S1A FE2 S2A 109.471 5.0 -ICE S1A FE2 CX 109.471 5.0 -ICE S2A FE2 CX 109.471 5.0 ICE CX FE3 S5A 90.0 5.0 ICE CX FE3 S2A 90.0 5.0 ICE CX FE3 S4A 90.0 5.0 ICE S5A FE3 S2A 120.001 5.0 ICE S5A FE3 S4A 120.001 5.0 ICE S2A FE3 S4A 119.999 5.0 -ICE S3A FE4 S1A 120.001 5.0 ICE S3A FE4 CX 90.0 5.0 +ICE S3A FE4 S1A 120.001 5.0 ICE S3A FE4 S4A 120.001 5.0 -ICE S1A FE4 CX 90.0 5.0 -ICE S1A FE4 S4A 119.999 5.0 +ICE CX FE4 S1A 90.0 5.0 ICE CX FE4 S4A 90.0 5.0 +ICE S1A FE4 S4A 119.999 5.0 ICE S1B FE5 S3A 120.001 5.0 ICE S1B FE5 CX 90.0 5.0 ICE S1B FE5 S4B 119.999 5.0 ICE S3A FE5 CX 90.0 5.0 ICE S3A FE5 S4B 120.001 5.0 ICE CX FE5 S4B 90.0 5.0 +ICE S3B FE6 S1B 120.001 5.0 +ICE S3B FE6 CX 90.0 5.0 ICE S1B FE6 CX 90.0 5.0 -ICE S1B FE6 S3B 120.001 5.0 -ICE CX FE6 S3B 90.0 5.0 ICE S3B FE7 CX 90.0 5.0 ICE S3B FE7 S4B 119.999 5.0 ICE S3B FE7 S5A 120.001 5.0 ICE CX FE7 S4B 90.0 5.0 ICE CX FE7 S5A 90.0 5.0 ICE S4B FE7 S5A 120.001 5.0 +ICE S3B MO1 S1B 90.0 5.0 +ICE S3B MO1 S4B 90.0 5.0 ICE S1B MO1 S4B 90.0 5.0 -ICE S1B MO1 S3B 90.0 5.0 -ICE S4B MO1 S3B 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ICE servalcat 0.4.62 'optimization tool' diff --git a/i/ICG.cif b/i/ICG.cif index 7078ab5e7b..c277426464 100644 --- a/i/ICG.cif +++ b/i/ICG.cif @@ -7,289 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICG ICG icg NON-POLYMER 1 1 '.' +ICG ICG "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" NON-POLYMER 10 0 . data_comp_ICG -_chem_comp.id ICG -_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" -_chem_comp.type NON-POLYMER -_chem_comp.formula "C Fe7 Mo S8 Se" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2015-06-06 -_chem_comp.pdbx_modified_date 2015-12-24 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 834.346 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code ICG -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 5BVG -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -ICG FE1 FE1 FE FE 0 0 N N N N N N -12.072 7.603 62.629 FE1 ICG 1 -ICG MO1 MO1 MO MO 0 0 N N N N N N -15.006 5.734 56.554 MO1 ICG 2 -ICG FE2 FE2 FE FE 0 0 N N N N N N -13.656 5.809 61.400 FE2 ICG 3 -ICG FE3 FE3 FE FE 0 0 N N N N N N -11.595 6.919 60.088 FE3 ICG 4 -ICG FE4 FE4 FE FE 0 0 N N R N N N -13.721 8.375 60.716 FE4 ICG 5 -ICG FE5 FE5 FE FE 0 0 N N N N N N -14.849 7.681 58.453 FE5 ICG 6 -ICG FE6 FE6 FE FE 0 0 N N N N N N -14.694 5.140 59.127 FE6 ICG 7 -ICG FE7 FE7 FE FE 0 0 N N N N N N -12.720 6.248 57.862 FE7 ICG 8 -ICG CX C1 C C 0 1 N N N N N N -13.512 6.736 59.612 CX ICG 9 -ICG S1A S1 S S 0 1 N N N N N N -14.337 7.477 62.726 S1A ICG 10 -ICG S1B S2 S S 0 1 N N N N N N -16.478 6.142 58.326 S1B ICG 11 -ICG S2A S3 S S 0 1 N N N N N N -11.485 5.573 61.878 S2A ICG 12 -ICG S3A S4 S S 0 1 N N N N N N -15.203 9.608 59.583 S3A ICG 13 -ICG S3B S5 S S 0 1 N N N N N N -13.496 4.178 57.510 S3B ICG 14 -ICG S4A S6 S S 0 1 N N N N N N -11.544 9.007 60.934 S4A ICG 15 -ICG S4B S7 S S 0 1 N N N N N N -13.752 7.704 56.513 S4B ICG 16 -ICG S5A S8 S S 0 1 N N N N N N -10.558 6.481 58.162 S5A ICG 17 -ICG SE2B SE1 SE SE 0 0 N N N N N N -14.967 3.895 61.023 SE2B ICG 18 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICG FE1 FE FE 0.00 -12.220 7.453 62.246 +ICG MO1 MO MO 0.00 -15.225 5.605 56.368 +ICG FE2 FE FE 0.00 -13.537 5.938 61.240 +ICG FE3 FE FE 0.00 -11.307 6.957 60.238 +ICG FE4 FE FE 0.00 -13.722 8.566 60.966 +ICG FE5 FE FE 0.00 -15.059 7.752 58.310 +ICG FE6 FE FE 0.00 -14.549 5.327 59.226 +ICG FE7 FE FE 0.00 -12.649 6.147 57.585 +ICG CX C C -4.00 -13.452 6.818 59.573 +ICG S1A S S -2.00 -14.438 7.359 62.814 +ICG S1B S S -2.00 -16.597 6.028 58.465 +ICG S2A S S -2.00 -11.412 5.346 61.905 +ICG S3A S S -2.00 -15.263 9.662 59.616 +ICG S3B S S -2.00 -13.619 4.044 57.568 +ICG S4A S S -2.00 -11.489 9.168 60.895 +ICG S4B S S -2.00 -13.775 7.771 56.392 +ICG S5A S S -2.00 -10.416 6.433 58.157 +ICG SE2B SE SE -2.00 -14.901 3.911 61.186 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -ICG FE1 S1A SING N N 1 2.28 0.04 2.28 0.04 -ICG FE1 S2A SING N N 2 2.27 0.04 2.27 0.04 -ICG FE1 S4A SING N N 3 2.28 0.04 2.28 0.04 -ICG MO1 S1B SING N N 4 2.42 0.1 2.42 0.1 -ICG MO1 S3B SING N N 5 2.42 0.1 2.42 0.1 -ICG MO1 S4B SING N N 6 2.42 0.1 2.42 0.1 -ICG FE2 CX SING N N 7 1.88 0.08 1.88 0.08 -ICG FE2 S1A SING N N 8 2.33 0.06 2.33 0.06 -ICG FE2 S2A SING N N 9 2.33 0.06 2.33 0.06 -ICG FE2 SE2B SING N N 10 2.45 0.05 2.45 0.05 -ICG FE3 CX SING N N 11 2.0 0.13 2.0 0.13 -ICG FE3 S2A SING N N 12 2.33 0.04 2.33 0.04 -ICG FE3 S4A SING N N 13 2.33 0.04 2.33 0.04 -ICG FE3 S5A SING N N 14 2.33 0.04 2.33 0.04 -ICG FE4 CX SING N N 15 2.0 0.13 2.0 0.13 -ICG FE4 S1A SING N N 16 2.33 0.04 2.33 0.04 -ICG FE4 S3A SING N N 17 2.33 0.04 2.33 0.04 -ICG FE4 S4A SING N N 18 2.33 0.04 2.33 0.04 -ICG FE5 CX SING N N 19 2.0 0.13 2.0 0.13 -ICG FE5 S1B SING N N 20 2.33 0.04 2.33 0.04 -ICG FE5 S3A SING N N 21 2.33 0.04 2.33 0.04 -ICG FE5 S4B SING N N 22 2.33 0.04 2.33 0.04 -ICG FE6 CX SING N N 23 1.88 0.08 1.88 0.08 -ICG FE6 S1B SING N N 24 2.33 0.06 2.33 0.06 -ICG FE6 S3B SING N N 25 2.33 0.06 2.33 0.06 -ICG FE6 SE2B SING N N 26 2.45 0.05 2.45 0.05 -ICG FE7 CX SING N N 27 2.0 0.13 2.0 0.13 -ICG FE7 S3B SING N N 28 2.33 0.04 2.33 0.04 -ICG FE7 S4B SING N N 29 2.33 0.04 2.33 0.04 -ICG FE7 S5A SING N N 30 2.33 0.04 2.33 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -ICG InChI InChI 1.03 InChI=1S/C.7Fe.Mo.8S.Se -ICG InChIKey InChI 1.03 FNMFDDWWTZZVEY-UHFFFAOYSA-N -ICG SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe@]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7 -ICG SMILES CACTVS 3.385 S1[Fe]S[Fe]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7 -ICG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C12345[Fe@]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)[Se][Fe]52[S]8[Mo]9[S]12 -ICG SMILES "OpenEye OEToolkits" 1.9.2 C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)[Se][Fe]52[S]8[Mo]9[S]12 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -ICG 'Create component' 2015-06-06 RCSB -ICG 'Initial release' 2015-12-29 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -ICG FE1 Fe 0.000 0.000 1 -ICG MO1 Mo 0.000 0.000 2 -ICG FE2 Fe 0.000 0.000 3 -ICG FE3 Fe 0.000 0.000 4 -ICG FE4 Fe 0.000 0.000 5 -ICG FE5 Fe 0.000 0.000 6 -ICG FE6 Fe 0.000 0.000 7 -ICG FE7 Fe 0.000 0.000 8 -ICG CX C 0.000 0.000 9 -ICG S1A S 0.000 0.000 10 -ICG S1B S 0.000 0.000 11 -ICG S2A S 0.000 0.000 12 -ICG S3A S 0.000 0.000 13 -ICG S3B S 0.000 0.000 14 -ICG S4A S 0.000 0.000 15 -ICG S4B S 0.000 0.000 16 -ICG S5A S 0.000 0.000 17 -ICG SE2B Se 0.000 0.000 18 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -ICG FE1 S1A SINGLE NONE 1 -ICG FE1 S2A SINGLE NONE 2 -ICG FE1 S4A SINGLE NONE 3 -ICG MO1 S1B SINGLE NONE 4 -ICG MO1 S3B SINGLE NONE 5 -ICG MO1 S4B SINGLE NONE 6 -ICG FE2 CX SINGLE NONE 7 -ICG FE2 S1A SINGLE NONE 8 -ICG FE2 S2A SINGLE NONE 9 -ICG FE2 SE2B SINGLE BEGINDASH 10 -ICG FE3 CX SINGLE NONE 11 -ICG FE3 S2A SINGLE NONE 12 -ICG FE3 S4A SINGLE NONE 13 -ICG FE3 S5A SINGLE BEGINDASH 14 -ICG FE4 CX SINGLE NONE 15 -ICG FE4 S1A SINGLE NONE 16 -ICG FE4 S3A SINGLE BEGINWEDGE 17 -ICG FE4 S4A SINGLE NONE 18 -ICG FE5 CX SINGLE NONE 19 -ICG FE5 S1B SINGLE NONE 20 -ICG FE5 S3A SINGLE BEGINDASH 21 -ICG FE5 S4B SINGLE NONE 22 -ICG FE6 CX SINGLE NONE 23 -ICG FE6 S1B SINGLE NONE 24 -ICG FE6 S3B SINGLE NONE 25 -ICG FE6 SE2B SINGLE BEGINWEDGE 26 -ICG FE7 CX SINGLE NONE 27 -ICG FE7 S3B SINGLE NONE 28 -ICG FE7 S4B SINGLE NONE 29 -ICG FE7 S5A SINGLE BEGINWEDGE 30 - -_pdbe_chem_comp_substructure.comp_id ICG -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S1[Fe@-]23[S]4[Mo]5[S]2[Fe@@-]26[Se][Fe@@-]78[S]9[Fe]%10[S]%11[Fe@@-]9%12S[Fe@@-]4([S]52)[C+6]%12376[Fe@-]1%11[S]%108' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.8S.Se/q+6;;6*-1;;;;;;;;;;' -_pdbe_chem_comp_substructure.substructure_inchikeys ODDLUESCAGARRS-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICG FE1 S1A SING 2.28 0.04 2.28 0.04 +ICG FE1 S2A SING 2.27 0.04 2.27 0.04 +ICG FE1 S4A SING 2.28 0.04 2.28 0.04 +ICG MO1 S1B SING 2.42 0.1 2.42 0.1 +ICG MO1 S3B SING 2.42 0.1 2.42 0.1 +ICG MO1 S4B SING 2.42 0.1 2.42 0.1 +ICG FE2 CX SING 1.88 0.08 1.88 0.08 +ICG FE2 S1A SING 2.33 0.06 2.33 0.06 +ICG FE2 S2A SING 2.33 0.06 2.33 0.06 +ICG FE2 SE2B SING 2.45 0.05 2.45 0.05 +ICG FE3 CX SING 2.0 0.13 2.0 0.13 +ICG FE3 S2A SING 2.33 0.04 2.33 0.04 +ICG FE3 S4A SING 2.33 0.04 2.33 0.04 +ICG FE3 S5A SING 2.33 0.04 2.33 0.04 +ICG FE4 CX SING 2.0 0.13 2.0 0.13 +ICG FE4 S1A SING 2.33 0.04 2.33 0.04 +ICG FE4 S3A SING 2.33 0.04 2.33 0.04 +ICG FE4 S4A SING 2.33 0.04 2.33 0.04 +ICG FE5 CX SING 2.0 0.13 2.0 0.13 +ICG FE5 S1B SING 2.33 0.04 2.33 0.04 +ICG FE5 S3A SING 2.33 0.04 2.33 0.04 +ICG FE5 S4B SING 2.33 0.04 2.33 0.04 +ICG FE6 CX SING 1.88 0.08 1.88 0.08 +ICG FE6 S1B SING 2.33 0.06 2.33 0.06 +ICG FE6 S3B SING 2.33 0.06 2.33 0.06 +ICG FE6 SE2B SING 2.45 0.05 2.45 0.05 +ICG FE7 CX SING 2.0 0.13 2.0 0.13 +ICG FE7 S3B SING 2.33 0.04 2.33 0.04 +ICG FE7 S4B SING 2.33 0.04 2.33 0.04 +ICG FE7 S5A SING 2.33 0.04 2.33 0.04 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -ICG FE1 S1 1 -ICG MO1 S1 1 -ICG FE2 S1 1 -ICG FE3 S1 1 -ICG FE4 S1 1 -ICG FE5 S1 1 -ICG FE6 S1 1 -ICG FE7 S1 1 -ICG CX S1 1 -ICG S1A S1 1 -ICG S1B S1 1 -ICG S2A S1 1 -ICG S3A S1 1 -ICG S3B S1 1 -ICG S4A S1 1 -ICG S4B S1 1 -ICG S5A S1 1 -ICG SE2B S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id ICG -_pdbe_chem_comp_rdkit_properties.exactmw 837.143 -_pdbe_chem_comp_rdkit_properties.amw 834.362 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 18 -_pdbe_chem_comp_rdkit_properties.NumAtoms 18 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 15 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 15 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 15 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 6 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 134.989 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.866 -_pdbe_chem_comp_rdkit_properties.CrippenMR 69.725 -_pdbe_chem_comp_rdkit_properties.chi0v 25.039 -_pdbe_chem_comp_rdkit_properties.chi1v 53.354 -_pdbe_chem_comp_rdkit_properties.chi2v 521.779 -_pdbe_chem_comp_rdkit_properties.chi3v 521.779 -_pdbe_chem_comp_rdkit_properties.chi4v 1454.421 -_pdbe_chem_comp_rdkit_properties.chi0n 7.057 -_pdbe_chem_comp_rdkit_properties.chi1n 4.592 -_pdbe_chem_comp_rdkit_properties.chi2n 4.913 -_pdbe_chem_comp_rdkit_properties.chi3n 4.913 -_pdbe_chem_comp_rdkit_properties.chi4n 4.656 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.644 -_pdbe_chem_comp_rdkit_properties.kappa1 10.991 -_pdbe_chem_comp_rdkit_properties.kappa2 1.878 -_pdbe_chem_comp_rdkit_properties.kappa3 0.271 -_pdbe_chem_comp_rdkit_properties.Phi 1.147 - -_pdbe_chem_comp_external_mappings.comp_id ICG -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id ICG +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICG acedrg 302 'dictionary generator' +ICG 'acedrg_database' 12 'data source' +ICG rdkit 2019.09.1 'Chemoinformatics tool' +ICG servalcat 0.4.92 'optimization tool' +ICG metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -340,10 +138,3 @@ ICG S5A FE7 S3B 120.001 5.0 ICG S1B MO1 S4B 90.0 5.0 ICG S1B MO1 S3B 90.0 5.0 ICG S4B MO1 S3B 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ICG servalcat 0.4.62 'optimization tool' diff --git a/i/ICH.cif b/i/ICH.cif index 936ce60a5d..b229854673 100644 --- a/i/ICH.cif +++ b/i/ICH.cif @@ -7,289 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICH ICH ich NON-POLYMER 1 1 '.' +ICH ICH "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" NON-POLYMER 10 0 . data_comp_ICH -_chem_comp.id ICH -_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated" -_chem_comp.type NON-POLYMER -_chem_comp.formula "C Fe7 Mo S6 Se3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2015-08-07 -_chem_comp.pdbx_modified_date 2015-12-24 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 928.136 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code ICH -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 5BVH -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -ICH S1A S1 S S 0 1 N N N N N N -28.800 -7.445 57.711 S1A ICH 1 -ICH FE1 FE1 FE FE 0 0 N N N N N N -30.524 -7.540 56.211 FE1 ICH 2 -ICH FE3 FE2 FE FE 0 0 N N N N N N -29.302 -6.956 53.909 FE3 ICH 3 -ICH S4A S2 S S 0 1 N N N N N N -29.936 -8.997 54.549 S4A ICH 4 -ICH S2A S3 S S 0 1 N N N N N N -30.463 -5.546 55.226 S2A ICH 5 -ICH FE2 FE3 FE FE 0 0 N N N N N N -28.515 -5.841 56.168 FE2 ICH 6 -ICH CX C1 C C 0 1 N N N N N N -27.536 -6.788 54.711 CX ICH 7 -ICH FE6 FE4 FE FE 0 0 N N N N N N -26.341 -5.180 55.137 FE6 ICH 8 -ICH FE4 FE5 FE FE 0 0 N N S N N N -28.066 -8.400 55.741 FE4 ICH 9 -ICH FE5 FE6 FE FE 0 0 N N N N N N -25.749 -7.684 54.691 FE5 ICH 10 -ICH SE3A SE1 SE SE 0 0 N N N N N N -26.133 -9.707 55.756 SE3A ICH 11 -ICH S1B S4 S S 0 1 N N N N N N -24.446 -6.109 55.680 S1B ICH 12 -ICH MO1 MO1 MO MO 0 0 N N N N N N -24.446 -5.703 53.370 MO1 ICH 13 -ICH S4B S5 S S 0 1 N N N N N N -25.317 -7.689 52.500 S4B ICH 14 -ICH FE7 FE7 FE FE 0 0 N N R N N N -27.021 -6.267 52.885 FE7 ICH 15 -ICH SE5A SE2 SE SE 0 0 N N N N N N -28.914 -6.536 51.653 SE5A ICH 16 -ICH S3B S6 S S 0 1 N N N N N N -26.263 -4.170 53.160 S3B ICH 17 -ICH SE2B SE3 SE SE 0 0 N N N N N N -27.338 -3.961 56.807 SE2B ICH 18 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICH S1A S S -2.00 -28.808 -7.397 57.863 +ICH FE1 FE FE 0.00 -30.166 -7.464 56.016 +ICH FE3 FE FE 0.00 -29.605 -6.945 53.869 +ICH S4A S S -2.00 -29.913 -9.154 54.488 +ICH S2A S S -2.00 -30.577 -5.346 55.244 +ICH FE2 FE FE 0.00 -28.520 -5.953 56.090 +ICH CX C C -4.00 -27.559 -6.859 54.779 +ICH FE6 FE FE 0.00 -26.476 -5.343 55.092 +ICH FE4 FE FE 0.00 -28.217 -8.603 55.966 +ICH FE5 FE FE 0.00 -25.481 -7.722 54.641 +ICH SE3A SE SE -2.00 -26.078 -9.729 55.798 +ICH S1B S S -2.00 -24.384 -6.011 55.749 +ICH MO1 MO MO 0.00 -24.148 -5.552 53.248 +ICH S4B S S -2.00 -25.334 -7.629 52.331 +ICH FE7 FE FE 0.00 -27.018 -6.269 53.088 +ICH SE5A SE SE -2.00 -28.874 -6.360 51.511 +ICH S3B S S -2.00 -26.186 -4.113 53.158 +ICH SE2B SE SE -2.00 -27.393 -3.920 56.854 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -ICH S1A FE1 SING N N 1 2.28 0.04 2.28 0.04 -ICH S1A FE2 SING N N 2 2.33 0.06 2.33 0.06 -ICH S1A FE4 SING N N 3 2.33 0.04 2.33 0.04 -ICH FE1 S4A SING N N 4 2.27 0.04 2.27 0.04 -ICH FE1 S2A SING N N 5 2.28 0.04 2.28 0.04 -ICH FE3 S4A SING N N 6 2.33 0.04 2.33 0.04 -ICH FE3 S2A SING N N 7 2.33 0.04 2.33 0.04 -ICH FE3 CX SING N N 8 2.0 0.13 2.0 0.13 -ICH FE3 SE5A SING N N 9 2.52 0.2 2.52 0.2 -ICH S4A FE4 SING N N 10 2.33 0.04 2.33 0.04 -ICH S2A FE2 SING N N 11 2.33 0.06 2.33 0.06 -ICH FE2 CX SING N N 12 1.88 0.08 1.88 0.08 -ICH FE2 SE2B SING N N 13 2.45 0.05 2.45 0.05 -ICH CX FE6 SING N N 14 1.88 0.08 1.88 0.08 -ICH CX FE4 SING N N 15 2.0 0.13 2.0 0.13 -ICH CX FE5 SING N N 16 2.0 0.13 2.0 0.13 -ICH CX FE7 SING N N 17 1.88 0.08 1.88 0.08 -ICH FE6 S1B SING N N 18 2.33 0.06 2.33 0.06 -ICH FE6 S3B SING N N 19 2.33 0.06 2.33 0.06 -ICH FE6 SE2B SING N N 20 2.45 0.05 2.45 0.05 -ICH FE4 SE3A SING N N 21 2.52 0.2 2.52 0.2 -ICH FE5 SE3A SING N N 22 2.52 0.2 2.52 0.2 -ICH FE5 S1B SING N N 23 2.33 0.04 2.33 0.04 -ICH FE5 S4B SING N N 24 2.33 0.04 2.33 0.04 -ICH S1B MO1 SING N N 25 2.42 0.1 2.42 0.1 -ICH MO1 S4B SING N N 26 2.42 0.1 2.42 0.1 -ICH MO1 S3B SING N N 27 2.42 0.1 2.42 0.1 -ICH S4B FE7 SING N N 28 2.33 0.06 2.33 0.06 -ICH FE7 SE5A SING N N 29 2.45 0.05 2.45 0.05 -ICH FE7 S3B SING N N 30 2.33 0.06 2.33 0.06 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -ICH InChI InChI 1.03 InChI=1S/C.7Fe.Mo.6S.3Se -ICH InChIKey InChI 1.03 WTYUMBSEMHMDAI-UHFFFAOYSA-N -ICH SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe@@]23S[Fe]4[Se][Fe]5S[Fe@@]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7 -ICH SMILES CACTVS 3.385 S1[Fe]S[Fe]23S[Fe]4[Se][Fe]5S[Fe]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7 -ICH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]21[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]1[Mo]32)[Se]9 -ICH SMILES "OpenEye OEToolkits" 1.9.2 C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]21[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]1[Mo]32)[Se]9 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -ICH 'Create component' 2015-08-07 RCSB -ICH 'Initial release' 2015-12-29 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -ICH S1A S 0.000 0.000 1 -ICH FE1 Fe 0.000 0.000 2 -ICH FE3 Fe 0.000 0.000 3 -ICH S4A S 0.000 0.000 4 -ICH S2A S 0.000 0.000 5 -ICH FE2 Fe 0.000 0.000 6 -ICH CX C 0.000 0.000 7 -ICH FE6 Fe 0.000 0.000 8 -ICH FE4 Fe 0.000 0.000 9 -ICH FE5 Fe 0.000 0.000 10 -ICH SE3A Se 0.000 0.000 11 -ICH S1B S 0.000 0.000 12 -ICH MO1 Mo 0.000 0.000 13 -ICH S4B S 0.000 0.000 14 -ICH FE7 Fe 0.000 0.000 15 -ICH SE5A Se 0.000 0.000 16 -ICH S3B S 0.000 0.000 17 -ICH SE2B Se 0.000 0.000 18 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -ICH S1A FE1 SINGLE BEGINDASH 1 -ICH S1A FE2 SINGLE NONE 2 -ICH S1A FE4 SINGLE NONE 3 -ICH S4A FE1 SINGLE BEGINWEDGE 4 -ICH S2A FE1 SINGLE BEGINDASH 5 -ICH FE3 S4A SINGLE NONE 6 -ICH FE3 S2A SINGLE NONE 7 -ICH FE3 CX SINGLE NONE 8 -ICH FE3 SE5A SINGLE BEGINWEDGE 9 -ICH S4A FE4 SINGLE NONE 10 -ICH S2A FE2 SINGLE NONE 11 -ICH FE2 CX SINGLE NONE 12 -ICH FE2 SE2B SINGLE BEGINDASH 13 -ICH CX FE6 SINGLE NONE 14 -ICH CX FE4 SINGLE NONE 15 -ICH CX FE5 SINGLE NONE 16 -ICH CX FE7 SINGLE NONE 17 -ICH FE6 S1B SINGLE NONE 18 -ICH FE6 S3B SINGLE NONE 19 -ICH FE6 SE2B SINGLE BEGINWEDGE 20 -ICH FE4 SE3A SINGLE BEGINWEDGE 21 -ICH FE5 SE3A SINGLE BEGINDASH 22 -ICH FE5 S1B SINGLE NONE 23 -ICH FE5 S4B SINGLE NONE 24 -ICH S1B MO1 SINGLE BEGINWEDGE 25 -ICH S4B MO1 SINGLE BEGINWEDGE 26 -ICH S3B MO1 SINGLE BEGINDASH 27 -ICH S4B FE7 SINGLE NONE 28 -ICH FE7 SE5A SINGLE BEGINDASH 29 -ICH FE7 S3B SINGLE NONE 30 - -_pdbe_chem_comp_substructure.comp_id ICH -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'[Se]1[Fe@-]23[S@]4[Fe]5[S@@]2[Fe@-]26[Se][Fe@-]78[S@@]9[Mo]%10[S@]%11[Fe@-]19[C+6]3271[Fe@@-]4([Se][Fe@@-]%111[S@@]%108)[S@]56' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.6S.3Se/q+6;;6*-1;;;;;;;;;;' -_pdbe_chem_comp_substructure.substructure_inchikeys GWPIXLOYCHSZEM-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICH S1A FE1 SING 2.28 0.04 2.28 0.04 +ICH S1A FE2 SING 2.33 0.06 2.33 0.06 +ICH S1A FE4 SING 2.33 0.04 2.33 0.04 +ICH FE1 S4A SING 2.27 0.04 2.27 0.04 +ICH FE1 S2A SING 2.28 0.04 2.28 0.04 +ICH FE3 S4A SING 2.33 0.04 2.33 0.04 +ICH FE3 S2A SING 2.33 0.04 2.33 0.04 +ICH FE3 CX SING 2.0 0.13 2.0 0.13 +ICH FE3 SE5A SING 2.52 0.2 2.52 0.2 +ICH S4A FE4 SING 2.33 0.04 2.33 0.04 +ICH S2A FE2 SING 2.33 0.06 2.33 0.06 +ICH FE2 CX SING 1.88 0.08 1.88 0.08 +ICH FE2 SE2B SING 2.45 0.05 2.45 0.05 +ICH CX FE6 SING 1.88 0.08 1.88 0.08 +ICH CX FE4 SING 2.0 0.13 2.0 0.13 +ICH CX FE5 SING 2.0 0.13 2.0 0.13 +ICH CX FE7 SING 1.88 0.08 1.88 0.08 +ICH FE6 S1B SING 2.33 0.06 2.33 0.06 +ICH FE6 S3B SING 2.33 0.06 2.33 0.06 +ICH FE6 SE2B SING 2.45 0.05 2.45 0.05 +ICH FE4 SE3A SING 2.52 0.2 2.52 0.2 +ICH FE5 SE3A SING 2.52 0.2 2.52 0.2 +ICH FE5 S1B SING 2.33 0.04 2.33 0.04 +ICH FE5 S4B SING 2.33 0.04 2.33 0.04 +ICH S1B MO1 SING 2.42 0.1 2.42 0.1 +ICH MO1 S4B SING 2.42 0.1 2.42 0.1 +ICH MO1 S3B SING 2.42 0.1 2.42 0.1 +ICH S4B FE7 SING 2.33 0.06 2.33 0.06 +ICH FE7 SE5A SING 2.45 0.05 2.45 0.05 +ICH FE7 S3B SING 2.33 0.06 2.33 0.06 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -ICH S1A S1 1 -ICH FE1 S1 1 -ICH FE3 S1 1 -ICH S4A S1 1 -ICH S2A S1 1 -ICH FE2 S1 1 -ICH CX S1 1 -ICH FE6 S1 1 -ICH FE4 S1 1 -ICH FE5 S1 1 -ICH SE3A S1 1 -ICH S1B S1 1 -ICH MO1 S1 1 -ICH S4B S1 1 -ICH FE7 S1 1 -ICH SE5A S1 1 -ICH S3B S1 1 -ICH SE2B S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id ICH -_pdbe_chem_comp_rdkit_properties.exactmw 933.032 -_pdbe_chem_comp_rdkit_properties.amw 928.148 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 18 -_pdbe_chem_comp_rdkit_properties.NumAtoms 18 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 15 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 15 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 15 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 137.245 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.808 -_pdbe_chem_comp_rdkit_properties.CrippenMR 66.051 -_pdbe_chem_comp_rdkit_properties.chi0v 26.832 -_pdbe_chem_comp_rdkit_properties.chi1v 58.582 -_pdbe_chem_comp_rdkit_properties.chi2v 606.774 -_pdbe_chem_comp_rdkit_properties.chi3v 606.774 -_pdbe_chem_comp_rdkit_properties.chi4v 1778.040 -_pdbe_chem_comp_rdkit_properties.chi0n 7.057 -_pdbe_chem_comp_rdkit_properties.chi1n 4.592 -_pdbe_chem_comp_rdkit_properties.chi2n 4.913 -_pdbe_chem_comp_rdkit_properties.chi3n 4.913 -_pdbe_chem_comp_rdkit_properties.chi4n 4.656 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.983 -_pdbe_chem_comp_rdkit_properties.kappa1 11.241 -_pdbe_chem_comp_rdkit_properties.kappa2 1.944 -_pdbe_chem_comp_rdkit_properties.kappa3 0.282 -_pdbe_chem_comp_rdkit_properties.Phi 1.214 - -_pdbe_chem_comp_external_mappings.comp_id ICH -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id ICH +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICH acedrg 302 'dictionary generator' +ICH 'acedrg_database' 12 'data source' +ICH rdkit 2019.09.1 'Chemoinformatics tool' +ICH servalcat 0.4.92 'optimization tool' +ICH metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -340,10 +138,3 @@ ICH S4B FE7 SE5A 109.471 5.0 ICH S4B MO1 S3B 90.0 5.0 ICH S4B MO1 S1B 90.0 5.0 ICH S3B MO1 S1B 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ICH servalcat 0.4.62 'optimization tool' diff --git a/i/ICS.cif b/i/ICS.cif index 0f626f34fd..ce3579923e 100644 --- a/i/ICS.cif +++ b/i/ICS.cif @@ -7,286 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICS ICS ics NON-POLYMER 1 1 '.' +ICS ICS "iron-sulfur-molybdenum cluster with interstitial carbon" NON-POLYMER 10 0 . data_comp_ICS -_chem_comp.id ICS -_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon" -_chem_comp.type NON-POLYMER -_chem_comp.formula "C Fe7 Mo S9" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2011-10-18 -_chem_comp.pdbx_modified_date 2011-12-02 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 787.451 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code ICS -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 3U7Q -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -ICS FE1 FE1 FE FE 0 0 N N N N N N 35.753 7.581 -12.182 FE1 ICS 1 -ICS MO1 MO1 MO MO 0 0 N N N N N N 38.496 5.661 -6.039 MO1 ICS 2 -ICS FE2 FE2 FE FE 0 0 N N N N N N 37.274 5.788 -10.921 FE2 ICS 3 -ICS FE3 FE3 FE FE 0 0 N N N N N N 35.212 6.916 -9.661 FE3 ICS 4 -ICS FE4 FE4 FE FE 0 0 N N N N N N 37.369 8.343 -10.209 FE4 ICS 5 -ICS FE5 FE5 FE FE 0 0 N N N N N N 38.418 7.624 -7.927 FE5 ICS 6 -ICS FE6 FE6 FE FE 0 0 N N N N N N 38.247 5.097 -8.634 FE6 ICS 7 -ICS FE7 FE7 FE FE 0 0 N N N N N N 36.259 6.217 -7.399 FE7 ICS 8 -ICS CX CX C C 0 1 N N N N N N 37.113 6.680 -9.123 CX ICS 9 -ICS S1A S1A S S 0 1 N N N N N N 38.056 7.476 -12.210 S1A ICS 10 -ICS S1B S1B S S 0 1 N N N N N N 40.057 6.076 -7.757 S1B ICS 11 -ICS S2A S2A S S 0 1 N N N N N N 35.107 5.531 -11.453 S2A ICS 12 -ICS S2B S2B S S 0 1 N N N N N N 38.464 3.989 -10.496 S2B ICS 13 -ICS S3A S3A S S 0 1 N N N N N N 38.808 9.571 -9.009 S3A ICS 14 -ICS S3B S3B S S 0 1 N N N N N N 37.015 4.121 -7.066 S3B ICS 15 -ICS S4A S4A S S 0 1 N N N N N N 35.200 9.011 -10.483 S4A ICS 16 -ICS S4B S4B S S 0 1 N N N N N N 37.233 7.647 -6.007 S4B ICS 17 -ICS S5A S5A S S 0 1 N N N N N N 34.095 6.479 -7.782 S5A ICS 18 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICS FE1 FE FE 0.00 35.965 7.448 -11.710 +ICS MO1 MO MO 0.00 38.656 5.526 -5.797 +ICS FE2 FE FE 0.00 37.267 5.680 -11.153 +ICS FE3 FE FE 0.00 34.883 6.970 -9.817 +ICS FE4 FE FE 0.00 37.364 8.608 -10.413 +ICS FE5 FE FE 0.00 38.568 7.683 -7.743 +ICS FE6 FE FE 0.00 38.174 5.215 -8.654 +ICS FE7 FE FE 0.00 36.152 6.088 -7.162 +ICS CX C C -4.00 37.017 6.783 -9.164 +ICS S1A S S -2.00 38.204 7.485 -12.251 +ICS S1B S S -2.00 40.122 5.967 -7.818 +ICS S2A S S -2.00 35.000 5.369 -11.481 +ICS S2B S S -2.00 38.606 3.913 -10.436 +ICS S3A S S -2.00 38.841 9.646 -8.951 +ICS S3B S S -2.00 37.118 3.983 -7.096 +ICS S4A S S -2.00 35.123 9.179 -10.461 +ICS S4B S S -2.00 37.208 7.688 -5.881 +ICS S5A S S -2.00 33.935 6.407 -7.772 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -ICS FE1 S1A SING N N 1 2.28 0.04 2.28 0.04 -ICS FE1 S2A SING N N 2 2.28 0.04 2.28 0.04 -ICS FE1 S4A SING N N 3 2.27 0.04 2.27 0.04 -ICS FE2 CX SING N N 4 2.0 0.13 2.0 0.13 -ICS FE2 S1A SING N N 5 2.33 0.04 2.33 0.04 -ICS FE2 S2A SING N N 6 2.33 0.04 2.33 0.04 -ICS FE2 S2B SING N N 7 2.33 0.04 2.33 0.04 -ICS FE3 CX SING N N 8 2.0 0.13 2.0 0.13 -ICS FE3 S2A SING N N 9 2.33 0.04 2.33 0.04 -ICS FE3 S4A SING N N 10 2.33 0.04 2.33 0.04 -ICS FE3 S5A SING N N 11 2.33 0.04 2.33 0.04 -ICS FE4 CX SING N N 12 2.0 0.13 2.0 0.13 -ICS FE4 S1A SING N N 13 2.33 0.04 2.33 0.04 -ICS FE4 S3A SING N N 14 2.33 0.04 2.33 0.04 -ICS FE4 S4A SING N N 15 2.33 0.04 2.33 0.04 -ICS FE5 CX SING N N 16 2.0 0.13 2.0 0.13 -ICS FE5 S1B SING N N 17 2.33 0.04 2.33 0.04 -ICS FE5 S3A SING N N 18 2.33 0.04 2.33 0.04 -ICS FE5 S4B SING N N 19 2.33 0.04 2.33 0.04 -ICS FE6 CX SING N N 20 2.04 0.06 2.04 0.06 -ICS FE6 S1B SING N N 21 2.25 0.01 2.25 0.01 -ICS FE6 S2B SING N N 22 2.25 0.01 2.25 0.01 -ICS FE6 S3B SING N N 23 2.25 0.01 2.25 0.01 -ICS FE7 CX SING N N 24 2.04 0.06 2.04 0.06 -ICS FE7 S3B SING N N 25 2.25 0.01 2.25 0.01 -ICS FE7 S4B SING N N 26 2.25 0.01 2.25 0.01 -ICS FE7 S5A SING N N 27 2.25 0.01 2.25 0.01 -ICS MO1 S1B SING N N 28 2.42 0.1 2.42 0.1 -ICS MO1 S3B SING N N 29 2.42 0.1 2.42 0.1 -ICS MO1 S4B SING N N 30 2.42 0.1 2.42 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -ICS InChI InChI 1.03 InChI=1S/C.7Fe.Mo.9S -ICS InChIKey InChI 1.03 DDQFAOMIVKLFON-UHFFFAOYSA-N -ICS SMILES_CANONICAL CACTVS 3.370 S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13 -ICS SMILES CACTVS 3.370 S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S69)[C]57%11%12%13 -ICS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12 -ICS SMILES "OpenEye OEToolkits" 1.7.2 C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)S[Fe]52[S]8[Mo]9[S]12 - -_pdbx_chem_comp_audit.comp_id ICS -_pdbx_chem_comp_audit.action_type 'Create component' -_pdbx_chem_comp_audit.date 2011-10-18 -_pdbx_chem_comp_audit.processing_site RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -ICS FE1 Fe 0.000 0.000 1 -ICS MO1 Mo 0.000 0.000 2 -ICS FE2 Fe 0.000 0.000 3 -ICS FE3 Fe 0.000 0.000 4 -ICS FE4 Fe 0.000 0.000 5 -ICS FE5 Fe 0.000 0.000 6 -ICS FE6 Fe 0.000 0.000 7 -ICS FE7 Fe 0.000 0.000 8 -ICS CX C 0.000 0.000 9 -ICS S1A S 0.000 0.000 10 -ICS S1B S 0.000 0.000 11 -ICS S2A S 0.000 0.000 12 -ICS S2B S 0.000 0.000 13 -ICS S3A S 0.000 0.000 14 -ICS S3B S 0.000 0.000 15 -ICS S4A S 0.000 0.000 16 -ICS S4B S 0.000 0.000 17 -ICS S5A S 0.000 0.000 18 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -ICS S1A FE1 SINGLE BEGINDASH 1 -ICS S2A FE1 SINGLE BEGINWEDGE 2 -ICS S4A FE1 SINGLE BEGINWEDGE 3 -ICS FE2 CX SINGLE NONE 4 -ICS FE2 S1A SINGLE NONE 5 -ICS FE2 S2A SINGLE NONE 6 -ICS FE2 S2B SINGLE BEGINDASH 7 -ICS FE3 CX SINGLE NONE 8 -ICS FE3 S2A SINGLE NONE 9 -ICS FE3 S4A SINGLE NONE 10 -ICS FE3 S5A SINGLE BEGINDASH 11 -ICS FE4 CX SINGLE NONE 12 -ICS FE4 S1A SINGLE NONE 13 -ICS FE4 S3A SINGLE BEGINWEDGE 14 -ICS FE4 S4A SINGLE NONE 15 -ICS FE5 CX SINGLE NONE 16 -ICS FE5 S1B SINGLE NONE 17 -ICS FE5 S3A SINGLE BEGINDASH 18 -ICS FE5 S4B SINGLE NONE 19 -ICS FE6 CX SINGLE NONE 20 -ICS FE6 S1B SINGLE NONE 21 -ICS FE6 S2B SINGLE BEGINWEDGE 22 -ICS FE6 S3B SINGLE NONE 23 -ICS FE7 CX SINGLE NONE 24 -ICS FE7 S3B SINGLE NONE 25 -ICS FE7 S4B SINGLE NONE 26 -ICS FE7 S5A SINGLE BEGINWEDGE 27 -ICS S1B MO1 SINGLE BEGINDASH 28 -ICS S3B MO1 SINGLE BEGINDASH 29 -ICS S4B MO1 SINGLE BEGINWEDGE 30 - -_pdbe_chem_comp_substructure.comp_id ICS -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S1[Fe@-]23[S@]4[Fe]5[S@@]2[Fe@-]26S[Fe@-]78[S@@]9[Mo]%10[S@]%11[Fe@-]19[C+6]3271[Fe@@-]4(S[Fe@@-]%111[S@@]%108)[S@]56' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.9S/q+6;;6*-1;;;;;;;;;;' -_pdbe_chem_comp_substructure.substructure_inchikeys HVCAJQXUWNBZAV-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICS FE1 S1A SING 2.28 0.04 2.28 0.04 +ICS FE1 S2A SING 2.28 0.04 2.28 0.04 +ICS FE1 S4A SING 2.27 0.04 2.27 0.04 +ICS FE2 CX SING 2.0 0.13 2.0 0.13 +ICS FE2 S1A SING 2.33 0.04 2.33 0.04 +ICS FE2 S2A SING 2.33 0.04 2.33 0.04 +ICS FE2 S2B SING 2.33 0.04 2.33 0.04 +ICS FE3 CX SING 2.0 0.13 2.0 0.13 +ICS FE3 S2A SING 2.33 0.04 2.33 0.04 +ICS FE3 S4A SING 2.33 0.04 2.33 0.04 +ICS FE3 S5A SING 2.33 0.04 2.33 0.04 +ICS FE4 CX SING 2.0 0.13 2.0 0.13 +ICS FE4 S1A SING 2.33 0.04 2.33 0.04 +ICS FE4 S3A SING 2.33 0.04 2.33 0.04 +ICS FE4 S4A SING 2.33 0.04 2.33 0.04 +ICS FE5 CX SING 2.0 0.13 2.0 0.13 +ICS FE5 S1B SING 2.33 0.04 2.33 0.04 +ICS FE5 S3A SING 2.33 0.04 2.33 0.04 +ICS FE5 S4B SING 2.33 0.04 2.33 0.04 +ICS FE6 CX SING 2.04 0.06 2.04 0.06 +ICS FE6 S1B SING 2.25 0.01 2.25 0.01 +ICS FE6 S2B SING 2.25 0.01 2.25 0.01 +ICS FE6 S3B SING 2.25 0.01 2.25 0.01 +ICS FE7 CX SING 2.0 0.13 2.0 0.13 +ICS FE7 S3B SING 2.33 0.04 2.33 0.04 +ICS FE7 S4B SING 2.33 0.04 2.33 0.04 +ICS FE7 S5A SING 2.33 0.04 2.33 0.04 +ICS MO1 S1B SING 2.42 0.1 2.42 0.1 +ICS MO1 S3B SING 2.42 0.1 2.42 0.1 +ICS MO1 S4B SING 2.42 0.1 2.42 0.1 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -ICS FE1 S1 1 -ICS MO1 S1 1 -ICS FE2 S1 1 -ICS FE3 S1 1 -ICS FE4 S1 1 -ICS FE5 S1 1 -ICS FE6 S1 1 -ICS FE7 S1 1 -ICS CX S1 1 -ICS S1A S1 1 -ICS S1B S1 1 -ICS S2A S1 1 -ICS S2B S1 1 -ICS S3A S1 1 -ICS S3B S1 1 -ICS S4A S1 1 -ICS S4B S1 1 -ICS S5A S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id ICS -_pdbe_chem_comp_rdkit_properties.exactmw 789.199 -_pdbe_chem_comp_rdkit_properties.amw 787.469 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 18 -_pdbe_chem_comp_rdkit_properties.NumAtoms 18 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 15 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 15 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 15 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 133.860 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 5.895 -_pdbe_chem_comp_rdkit_properties.CrippenMR 71.562 -_pdbe_chem_comp_rdkit_properties.chi0v 24.142 -_pdbe_chem_comp_rdkit_properties.chi1v 50.740 -_pdbe_chem_comp_rdkit_properties.chi2v 479.281 -_pdbe_chem_comp_rdkit_properties.chi3v 479.281 -_pdbe_chem_comp_rdkit_properties.chi4v 1304.012 -_pdbe_chem_comp_rdkit_properties.chi0n 7.057 -_pdbe_chem_comp_rdkit_properties.chi1n 4.592 -_pdbe_chem_comp_rdkit_properties.chi2n 4.913 -_pdbe_chem_comp_rdkit_properties.chi3n 4.913 -_pdbe_chem_comp_rdkit_properties.chi4n 4.656 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.475 -_pdbe_chem_comp_rdkit_properties.kappa1 10.866 -_pdbe_chem_comp_rdkit_properties.kappa2 1.846 -_pdbe_chem_comp_rdkit_properties.kappa3 0.265 -_pdbe_chem_comp_rdkit_properties.Phi 1.114 - -_pdbe_chem_comp_external_mappings.comp_id ICS -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id ICS +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICS acedrg 302 'dictionary generator' +ICS 'acedrg_database' 12 'data source' +ICS rdkit 2019.09.1 'Chemoinformatics tool' +ICS servalcat 0.4.92 'optimization tool' +ICS metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -310,37 +111,30 @@ ICS S2A FE3 CX 90.0 5.0 ICS S4A FE3 S5A 120.001 5.0 ICS S4A FE3 CX 90.0 5.0 ICS S5A FE3 CX 90.0 5.0 -ICS S4A FE4 CX 90.0 5.0 ICS S4A FE4 S1A 119.999 5.0 +ICS S4A FE4 CX 90.0 5.0 ICS S4A FE4 S3A 120.001 5.0 -ICS CX FE4 S1A 90.0 5.0 -ICS CX FE4 S3A 90.0 5.0 +ICS S1A FE4 CX 90.0 5.0 ICS S1A FE4 S3A 120.001 5.0 +ICS CX FE4 S3A 90.0 5.0 +ICS CX FE5 S4B 90.0 5.0 ICS CX FE5 S1B 90.0 5.0 ICS CX FE5 S3A 90.0 5.0 -ICS CX FE5 S4B 90.0 5.0 +ICS S4B FE5 S1B 119.999 5.0 +ICS S4B FE5 S3A 120.001 5.0 ICS S1B FE5 S3A 120.001 5.0 -ICS S1B FE5 S4B 119.999 5.0 -ICS S3A FE5 S4B 120.001 5.0 ICS CX FE6 S3B 109.471 5.0 ICS CX FE6 S1B 109.471 5.0 ICS CX FE6 S2B 109.471 5.0 ICS S3B FE6 S1B 109.471 5.0 ICS S3B FE6 S2B 109.471 5.0 ICS S1B FE6 S2B 109.471 5.0 -ICS S5A FE7 CX 109.471 5.0 -ICS S5A FE7 S4B 109.471 5.0 -ICS S5A FE7 S3B 109.471 5.0 -ICS CX FE7 S4B 109.471 5.0 -ICS CX FE7 S3B 109.471 5.0 -ICS S4B FE7 S3B 109.471 5.0 +ICS S3B FE7 S5A 120.001 5.0 +ICS S3B FE7 CX 90.0 5.0 +ICS S3B FE7 S4B 119.999 5.0 +ICS S5A FE7 CX 90.0 5.0 +ICS S5A FE7 S4B 120.001 5.0 +ICS CX FE7 S4B 90.0 5.0 +ICS S4B MO1 S3B 90.0 5.0 +ICS S4B MO1 S1B 90.0 5.0 ICS S3B MO1 S1B 90.0 5.0 -ICS S3B MO1 S4B 90.0 5.0 -ICS S1B MO1 S4B 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ICS servalcat 0.4.62 'optimization tool' diff --git a/i/ICZ.cif b/i/ICZ.cif index 2b55e0988d..27cce18fd6 100644 --- a/i/ICZ.cif +++ b/i/ICZ.cif @@ -7,275 +7,81 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ICZ ICZ icz NON-POLYMER 1 1 '.' +ICZ ICZ "iron-sulfur-molybdenum cluster with interstitial carbon" NON-POLYMER 8 0 . data_comp_ICZ -_chem_comp.id ICZ -_chem_comp.name "iron-sulfur-molybdenum cluster with interstitial carbon" -_chem_comp.type NON-POLYMER -_chem_comp.formula "C Fe7 Mo S7" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2019-09-26 -_chem_comp.pdbx_modified_date 2020-06-19 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 723.321 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code ICZ -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6UG0 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -ICZ CX C1 C C 0 1 N N N N N N 33.499 124.497 117.204 CX ICZ 1 -ICZ S1A S1 S S 0 1 N N N N N N 33.851 124.677 113.945 S1A ICZ 2 -ICZ S1B S2 S S 0 1 N N N N N N 32.884 121.305 117.403 S1B ICZ 3 -ICZ S2A S3 S S 0 1 N N N N N N 32.114 127.185 115.833 S2A ICZ 4 -ICZ S2B S4 S S 0 1 N N N N N N 30.579 123.748 115.795 S2B ICZ 5 -ICZ S3B S5 S S 0 1 N N N N N N 31.236 123.906 119.466 S3B ICZ 6 -ICZ S4A S6 S S 0 1 N N N N N N 35.678 126.802 116.334 S4A ICZ 7 -ICZ S4B S7 S S 0 1 N N N N N N 34.798 123.161 119.977 S4B ICZ 8 -ICZ FE1 FE1 FE FE 0 0 N N N N N N 34.055 126.821 114.736 FE1 ICZ 9 -ICZ FE2 FE2 FE FE 0 0 N N N N N N 32.345 124.974 115.602 FE2 ICZ 10 -ICZ FE3 FE3 FE FE 0 0 N N N N N N 33.700 126.497 117.287 FE3 ICZ 11 -ICZ FE4 FE4 FE FE 0 0 N N N N N N 34.992 124.669 115.892 FE4 ICZ 12 -ICZ FE5 FE5 FE FE 0 0 N N N N N N 34.553 122.839 117.732 FE5 ICZ 13 -ICZ FE6 FE6 FE FE 0 0 N N N N N N 31.936 123.257 117.426 FE6 ICZ 14 -ICZ FE7 FE7 FE FE 0 0 N N N N N N 33.342 124.636 119.186 FE7 ICZ 15 -ICZ MO1 MO1 MO MO 0 0 N N N N N N 32.712 122.110 119.636 MO1 ICZ 16 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ICZ CX C C -4.00 33.560 124.605 117.340 +ICZ S1A S S -2.00 33.655 124.557 113.875 +ICZ S1B S S -2.00 32.886 121.288 117.298 +ICZ S2A S S -2.00 31.927 127.166 115.858 +ICZ S2B S S -2.00 30.568 123.729 115.738 +ICZ S3B S S -2.00 30.986 123.575 119.424 +ICZ S4A S S -2.00 35.833 126.696 116.090 +ICZ S4B S S -2.00 34.581 123.230 120.193 +ICZ FE1 FE FE 0.00 33.898 126.598 114.863 +ICZ FE2 FE FE 0.00 32.438 124.980 115.720 +ICZ FE3 FE FE 0.00 33.792 126.791 117.205 +ICZ FE4 FE FE 0.00 34.767 124.658 115.925 +ICZ FE5 FE FE 0.00 34.590 122.743 117.923 +ICZ FE6 FE FE 0.00 32.002 123.351 117.430 +ICZ FE7 FE FE 0.00 33.060 124.585 119.137 +ICZ MO1 MO MO 0.00 32.578 121.696 119.790 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -ICZ CX FE2 SING N N 1 2.04 0.06 2.04 0.06 -ICZ CX FE3 SING N N 2 2.0 0.13 2.0 0.13 -ICZ CX FE4 SING N N 3 1.88 0.08 1.88 0.08 -ICZ CX FE5 SING N N 4 2.0 0.13 2.0 0.13 -ICZ CX FE6 SING N N 5 2.04 0.06 2.04 0.06 -ICZ CX FE7 SING N N 6 1.88 0.08 1.88 0.08 -ICZ S1A FE1 SING N N 7 2.28 0.04 2.28 0.04 -ICZ S1A FE2 SING N N 8 2.25 0.01 2.25 0.01 -ICZ S1A FE4 SING N N 9 2.33 0.06 2.33 0.06 -ICZ S1B FE5 SING N N 10 2.33 0.04 2.33 0.04 -ICZ S1B FE6 SING N N 11 2.25 0.01 2.25 0.01 -ICZ S1B MO1 SING N N 12 2.37 0.1 2.37 0.1 -ICZ S2A FE1 SING N N 13 2.27 0.04 2.27 0.04 -ICZ S2A FE2 SING N N 14 2.25 0.01 2.25 0.01 -ICZ S2A FE3 SING N N 15 2.33 0.04 2.33 0.04 -ICZ S2B FE2 SING N N 16 2.25 0.01 2.25 0.01 -ICZ S2B FE6 SING N N 17 2.25 0.01 2.25 0.01 -ICZ S3B FE6 SING N N 18 2.25 0.01 2.25 0.01 -ICZ S3B FE7 SING N N 19 2.33 0.06 2.33 0.06 -ICZ S3B MO1 SING N N 20 2.37 0.1 2.37 0.1 -ICZ S4A FE1 SING N N 21 2.28 0.04 2.28 0.04 -ICZ S4A FE3 SING N N 22 2.33 0.04 2.33 0.04 -ICZ S4A FE4 SING N N 23 2.33 0.06 2.33 0.06 -ICZ S4B FE5 SING N N 24 2.33 0.04 2.33 0.04 -ICZ S4B FE7 SING N N 25 2.33 0.06 2.33 0.06 -ICZ S4B MO1 SING N N 26 2.37 0.1 2.37 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -ICZ InChI InChI 1.03 InChI=1S/C.7Fe.Mo.7S -ICZ InChIKey InChI 1.03 BCCRTSRPWONJBV-UHFFFAOYSA-N -ICZ SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5 -ICZ SMILES CACTVS 3.385 S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5 -ICZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S[Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21 -ICZ SMILES "OpenEye OEToolkits" 2.0.7 C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S[Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -ICZ 'Create component' 2019-09-26 RCSB -ICZ 'Initial release' 2020-06-24 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -ICZ CX C 0.000 0.000 1 -ICZ S1A S 0.000 0.000 2 -ICZ S1B S 0.000 0.000 3 -ICZ S2A S 0.000 0.000 4 -ICZ S2B S 0.000 0.000 5 -ICZ S3B S 0.000 0.000 6 -ICZ S4A S 0.000 0.000 7 -ICZ S4B S 0.000 0.000 8 -ICZ FE1 Fe 0.000 0.000 9 -ICZ FE2 Fe 0.000 0.000 10 -ICZ FE3 Fe 0.000 0.000 11 -ICZ FE4 Fe 0.000 0.000 12 -ICZ FE5 Fe 0.000 0.000 13 -ICZ FE6 Fe 0.000 0.000 14 -ICZ FE7 Fe 0.000 0.000 15 -ICZ MO1 Mo 0.000 0.000 16 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -ICZ CX FE2 SINGLE NONE 1 -ICZ CX FE3 SINGLE NONE 2 -ICZ CX FE4 SINGLE NONE 3 -ICZ CX FE5 SINGLE NONE 4 -ICZ CX FE6 SINGLE NONE 5 -ICZ CX FE7 SINGLE NONE 6 -ICZ S1A FE1 SINGLE NONE 7 -ICZ S1A FE2 SINGLE NONE 8 -ICZ S1A FE4 SINGLE NONE 9 -ICZ S1B FE5 SINGLE NONE 10 -ICZ S1B FE6 SINGLE NONE 11 -ICZ S1B MO1 SINGLE NONE 12 -ICZ S2A FE1 SINGLE NONE 13 -ICZ S2A FE2 SINGLE NONE 14 -ICZ S2A FE3 SINGLE NONE 15 -ICZ FE2 S2B SINGLE BEGINDASH 16 -ICZ FE6 S2B SINGLE BEGINWEDGE 17 -ICZ S3B FE6 SINGLE NONE 18 -ICZ S3B FE7 SINGLE NONE 19 -ICZ S3B MO1 SINGLE NONE 20 -ICZ S4A FE1 SINGLE BEGINWEDGE 21 -ICZ S4A FE3 SINGLE NONE 22 -ICZ S4A FE4 SINGLE NONE 23 -ICZ S4B FE5 SINGLE BEGINWEDGE 24 -ICZ S4B FE7 SINGLE NONE 25 -ICZ S4B MO1 SINGLE NONE 26 - -_pdbe_chem_comp_substructure.comp_id ICZ -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S1[Fe@-]23[S]4[Fe]5[S]2[Fe-]2[S@]5[Fe-]4[C+6]2345[Fe-]2[S]3[Mo]6[S]([Fe-]4[S@@]26)[Fe@@-]135' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.7Fe.Mo.7S/q+6;;6*-1;;;;;;;;' -_pdbe_chem_comp_substructure.substructure_inchikeys BGGBBPNLIPNWQO-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ICZ CX FE2 SING 2.04 0.06 2.04 0.06 +ICZ CX FE3 SING 2.0 0.13 2.0 0.13 +ICZ CX FE4 SING 1.88 0.08 1.88 0.08 +ICZ CX FE5 SING 2.0 0.13 2.0 0.13 +ICZ CX FE6 SING 2.04 0.06 2.04 0.06 +ICZ CX FE7 SING 1.88 0.08 1.88 0.08 +ICZ S1A FE1 SING 2.28 0.04 2.28 0.04 +ICZ S1A FE2 SING 2.25 0.01 2.25 0.01 +ICZ S1A FE4 SING 2.33 0.06 2.33 0.06 +ICZ S1B FE5 SING 2.33 0.04 2.33 0.04 +ICZ S1B FE6 SING 2.25 0.01 2.25 0.01 +ICZ S1B MO1 SING 2.42 0.1 2.42 0.1 +ICZ S2A FE1 SING 2.27 0.04 2.27 0.04 +ICZ S2A FE2 SING 2.25 0.01 2.25 0.01 +ICZ S2A FE3 SING 2.33 0.04 2.33 0.04 +ICZ S2B FE2 SING 2.25 0.01 2.25 0.01 +ICZ S2B FE6 SING 2.25 0.01 2.25 0.01 +ICZ S3B FE6 SING 2.25 0.01 2.25 0.01 +ICZ S3B FE7 SING 2.33 0.06 2.33 0.06 +ICZ S3B MO1 SING 2.42 0.1 2.42 0.1 +ICZ S4A FE1 SING 2.28 0.04 2.28 0.04 +ICZ S4A FE3 SING 2.33 0.04 2.33 0.04 +ICZ S4A FE4 SING 2.33 0.06 2.33 0.06 +ICZ S4B FE5 SING 2.33 0.04 2.33 0.04 +ICZ S4B FE7 SING 2.33 0.06 2.33 0.06 +ICZ S4B MO1 SING 2.42 0.1 2.42 0.1 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -ICZ CX S1 1 -ICZ S1A S1 1 -ICZ S1B S1 1 -ICZ S2A S1 1 -ICZ S2B S1 1 -ICZ S3B S1 1 -ICZ S4A S1 1 -ICZ S4B S1 1 -ICZ FE1 S1 1 -ICZ FE2 S1 1 -ICZ FE3 S1 1 -ICZ FE4 S1 1 -ICZ FE5 S1 1 -ICZ FE6 S1 1 -ICZ FE7 S1 1 -ICZ MO1 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id ICZ -_pdbe_chem_comp_rdkit_properties.exactmw 725.254 -_pdbe_chem_comp_rdkit_properties.amw 723.335 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 16 -_pdbe_chem_comp_rdkit_properties.NumAtoms 16 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 15 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 13 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 13 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 13 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 13 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 13 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 13 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 125.977 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.599 -_pdbe_chem_comp_rdkit_properties.CrippenMR 56.380 -_pdbe_chem_comp_rdkit_properties.chi0v 21.693 -_pdbe_chem_comp_rdkit_properties.chi1v 43.598 -_pdbe_chem_comp_rdkit_properties.chi2v 363.176 -_pdbe_chem_comp_rdkit_properties.chi3v 363.176 -_pdbe_chem_comp_rdkit_properties.chi4v 907.269 -_pdbe_chem_comp_rdkit_properties.chi0n 6.241 -_pdbe_chem_comp_rdkit_properties.chi1n 4.014 -_pdbe_chem_comp_rdkit_properties.chi2n 3.788 -_pdbe_chem_comp_rdkit_properties.chi3n 3.788 -_pdbe_chem_comp_rdkit_properties.chi4n 3.296 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.775 -_pdbe_chem_comp_rdkit_properties.kappa1 10.053 -_pdbe_chem_comp_rdkit_properties.kappa2 1.876 -_pdbe_chem_comp_rdkit_properties.kappa3 0.307 -_pdbe_chem_comp_rdkit_properties.Phi 1.179 - -_pdbe_chem_comp_external_mappings.comp_id ICZ -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id ICZ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ICZ acedrg 302 'dictionary generator' +ICZ 'acedrg_database' 12 'data source' +ICZ rdkit 2019.09.1 'Chemoinformatics tool' +ICZ servalcat 0.4.92 'optimization tool' +ICZ metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -314,10 +120,3 @@ ICZ CX FE7 S4B 109.471 5.0 ICZ S1B MO1 S3B 90.0 5.0 ICZ S1B MO1 S4B 90.0 5.0 ICZ S3B MO1 S4B 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ICZ servalcat 0.4.62 'optimization tool' diff --git a/i/IUM.cif b/i/IUM.cif index 5c320ee5a5..f48222bb05 100644 --- a/i/IUM.cif +++ b/i/IUM.cif @@ -7,206 +7,40 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -IUM IUM ium NON-POLYMER 1 1 '.' +IUM IUM "URANYL (VI) ION" NON-POLYMER 2 0 . data_comp_IUM -_chem_comp.id IUM -_chem_comp.name "URANYL (VI) ION" -_chem_comp.type NON-POLYMER -_chem_comp.pdbx_type HETAI -_chem_comp.formula "O2 U" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 2 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 270.028 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code IUM -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 2OLB -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -IUM U U U U 4 1 N N N N N N -18.105 27.732 15.189 U IUM 1 -IUM O1 O1 O O -1 1 N N N N N N -18.578 27.226 13.429 O1 IUM 2 -IUM O2 O2 O O -1 1 N N N N N N -17.759 27.989 16.956 O2 IUM 3 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IUM U U U 4.00 -18.102 27.912 15.132 +IUM O1 O O -2.00 -19.355 26.494 13.291 +IUM O2 O O -2.00 -16.816 28.916 17.208 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -IUM U O1 SING N N 1 2.12 0.25 2.12 0.25 -IUM U O2 SING N N 2 2.12 0.25 2.12 0.25 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -IUM SMILES ACDLabs 10.04 "[O-][U][O-]" -IUM SMILES_CANONICAL CACTVS 3.341 "[O-][U][O-]" -IUM SMILES CACTVS 3.341 "[O-][U][O-]" -IUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][U+4][O-]" -IUM SMILES "OpenEye OEToolkits" 1.5.0 "[O-][U+4][O-]" -IUM InChI InChI 1.03 InChI=1S/2O.U/q2*-1; -IUM InChIKey InChI 1.03 IZLHQJIUOZHTLW-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -IUM "SYSTEMATIC NAME" ACDLabs 10.04 "For multi-component charged structures, a total zero charge is required!" -IUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxidouranium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -IUM 'Create component' 1999-07-08 RCSB -IUM 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -IUM U U 0.000 0.500 1 -IUM O1 O 1.299 -0.251 2 -IUM O2 O -1.299 -0.249 3 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -IUM U O1 SINGLE NONE 1 -IUM U O2 SINGLE NONE 2 - -_pdbe_chem_comp_rdkit_properties.comp_id IUM -_pdbe_chem_comp_rdkit_properties.exactmw 270.040 -_pdbe_chem_comp_rdkit_properties.amw 270.027 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumAtoms 3 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 3 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 34.085 -_pdbe_chem_comp_rdkit_properties.tpsa 46.120 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.378 -_pdbe_chem_comp_rdkit_properties.CrippenMR 0 -_pdbe_chem_comp_rdkit_properties.chi0v 5.480 -_pdbe_chem_comp_rdkit_properties.chi1v 3.808 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.316 -_pdbe_chem_comp_rdkit_properties.chi1n 0.408 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.972 -_pdbe_chem_comp_rdkit_properties.kappa1 3.972 -_pdbe_chem_comp_rdkit_properties.kappa2 2.972 -_pdbe_chem_comp_rdkit_properties.kappa3 2.972 -_pdbe_chem_comp_rdkit_properties.Phi 3.935 - -_pdbe_chem_comp_external_mappings.comp_id IUM -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id IUM - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -IUM U -0.216 0.858 -0.000 ETKDGv3 1 -IUM O1 -1.811 0.491 -0.000 ETKDGv3 2 -IUM O2 2.027 0.021 0.000 ETKDGv3 3 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -IUM O1 U O2 180.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IUM servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IUM U O1 SING 2.640 0.04 2.640 0.04 +IUM U O2 SING 2.640 0.04 2.640 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IUM acedrg 302 "dictionary generator" +IUM acedrg_database 12 "data source" +IUM rdkit 2019.09.1 "Chemoinformatics tool" +IUM servalcat 0.4.92 'optimization tool' diff --git a/j/J7T.cif b/j/J7T.cif index 12709e41b4..259254f397 100644 --- a/j/J7T.cif +++ b/j/J7T.cif @@ -7,377 +7,130 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J7T J7T j7t NON-POLYMER 1 1 '.' +J7T J7T "molybdate cluster" NON-POLYMER 31 0 . data_comp_J7T -_chem_comp.id J7T -_chem_comp.name "molybdate cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo9 O31" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2019-02-09 -_chem_comp.pdbx_modified_date 2019-02-15 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 1359.441 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code J7T -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6H8B -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -J7T O7 O1 O O 0 1 N N N N N N 48.609 22.978 23.345 O7 J7T 1 -J7T O14 O2 O O 0 1 N N N N N N 49.238 22.764 19.720 O14 J7T 2 -J7T O23 O3 O O 0 1 N N N N N N 51.524 22.994 17.704 O23 J7T 3 -J7T O25 O4 O O 0 1 N N N N N N 48.487 24.517 21.276 O25 J7T 4 -J7T O1 O5 O O 0 1 N N N N N N 49.348 25.797 27.257 O1 J7T 5 -J7T O10 O6 O O 0 1 N N N N N N 52.593 25.161 27.552 O10 J7T 6 -J7T O11 O7 O O 0 1 N N N N N N 51.042 23.507 21.652 O11 J7T 7 -J7T O12 O8 O O 0 1 N N N N N N 51.185 21.374 23.857 O12 J7T 8 -J7T O13 O9 O O 0 1 N N N N N N 46.667 23.321 19.314 O13 J7T 9 -J7T O15 O10 O O 0 1 N N N N N N 47.321 25.962 19.456 O15 J7T 10 -J7T O16 O11 O O 0 1 N N N N N N 50.226 24.923 19.641 O16 J7T 11 -J7T O17 O12 O O 0 1 N N N N N N 52.956 23.819 19.939 O17 J7T 12 -J7T O18 O13 O O 0 1 N N N N N N 54.725 25.060 22.091 O18 J7T 13 -J7T O19 O14 O O 0 1 N N N N N N 53.901 22.271 22.105 O19 J7T 14 -J7T O2 O15 O O 0 1 N N N N N N 49.042 27.644 25.019 O2 J7T 15 -J7T O20 O16 O O 0 1 N N N N N N 52.112 25.926 21.728 O20 J7T 16 -J7T O21 O17 O O 0 1 N N N N N N 51.465 21.275 20.216 O21 J7T 17 -J7T O22 O18 O O 0 1 N N N N N N 49.542 27.384 21.043 O22 J7T 18 -J7T O24 O19 O O 0 1 N N N N N N 47.941 24.975 24.925 O24 J7T 19 -J7T O26 O20 O O 0 1 N N N N N N 52.331 24.317 23.643 O26 J7T 20 -J7T O27 O21 O O 0 1 N N N N N N 53.416 23.074 26.134 O27 J7T 21 -J7T O28 O22 O O 0 1 N N N N N N 48.426 24.453 17.354 O28 J7T 22 -J7T O29 O23 O O 0 1 N N N N N N 56.131 22.620 23.810 O29 J7T 23 -J7T O3 O24 O O 0 1 N N N N N N 51.486 26.151 25.120 O3 J7T 24 -J7T O30 O25 O O 0 1 N N N N N N 53.693 19.991 24.254 O30 J7T 25 -J7T O31 O26 O O 0 1 N N N N N N 56.042 20.732 26.896 O31 J7T 26 -J7T O4 O27 O O 0 1 N N N N N N 50.691 23.907 25.300 O4 J7T 27 -J7T O5 O28 O O 0 1 N N N N N N 49.715 25.281 23.388 O5 J7T 28 -J7T O6 O29 O O 0 1 N N N N N N 46.773 26.384 22.812 O6 J7T 29 -J7T O8 O30 O O 0 1 N N N N N N 46.142 23.743 22.852 O8 J7T 30 -J7T O9 O31 O O 0 1 N N N N N N 54.194 25.665 25.400 O9 J7T 31 -J7T MO1 MO1 MO MO 0 0 N N N N N N 49.570 25.935 25.415 MO1 J7T 32 -J7T MO2 MO2 MO MO 0 0 N N N N N N 47.493 24.824 23.030 MO2 J7T 33 -J7T MO3 MO3 MO MO 0 0 N N N N N N 52.647 24.617 25.767 MO3 J7T 34 -J7T MO4 MO4 MO MO 0 0 N N N N N N 50.515 23.041 23.598 MO4 J7T 35 -J7T MO5 MO5 MO MO 0 0 N N N N N N 48.163 24.246 19.135 MO5 J7T 36 -J7T MO6 MO6 MO MO 0 0 N N N N N N 53.273 24.011 21.906 MO6 J7T 37 -J7T MO7 MO7 MO MO 0 0 N N N N N N 51.205 22.923 19.552 MO7 J7T 38 -J7T MO8 MO8 MO MO 0 0 N N N N N N 50.228 25.802 21.365 MO8 J7T 39 -J7T MO9 MO9 MO MO 0 0 N N N N N N 54.819 21.601 25.271 MO9 J7T 40 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J7T O7 O O -2.00 49.017 23.156 23.343 +J7T O14 O O -2.00 49.280 22.832 20.078 +J7T O23 O O -2.00 51.257 23.217 18.431 +J7T O25 O O -2.00 48.487 24.796 21.376 +J7T O1 O O -2.00 49.406 25.572 26.431 +J7T O10 O O -2.00 52.088 24.315 26.997 +J7T O11 O O -2.00 51.014 23.038 21.774 +J7T O12 O O -2.00 50.879 22.028 23.754 +J7T O13 O O -2.00 47.189 23.564 19.948 +J7T O15 O O -2.00 47.762 25.803 19.521 +J7T O16 O O -2.00 50.293 24.864 19.846 +J7T O17 O O -2.00 52.442 24.029 20.260 +J7T O18 O O -2.00 53.966 24.685 21.865 +J7T O19 O O -2.00 53.399 22.564 22.031 +J7T O2 O O -2.00 49.723 27.085 24.639 +J7T O20 O O -2.00 51.759 25.492 21.654 +J7T O21 O O -2.00 51.428 21.687 19.903 +J7T O22 O O -2.00 49.853 27.081 21.286 +J7T O24 O O -2.00 48.271 25.059 24.732 +J7T O26 O O -2.00 52.225 24.196 23.628 +J7T O27 O O -2.00 53.118 23.096 25.461 +J7T O28 O O -2.00 48.449 24.205 18.061 +J7T O29 O O -2.00 55.594 22.570 24.134 +J7T O3 O O -2.00 51.466 26.027 25.215 +J7T O30 O O -2.00 53.726 20.451 24.567 +J7T O31 O O -2.00 55.149 21.575 26.776 +J7T O4 O O -2.00 50.555 23.836 25.008 +J7T O5 O O -2.00 50.036 25.236 23.134 +J7T O6 O O -2.00 47.463 26.119 22.889 +J7T O8 O O -2.00 46.975 23.821 23.035 +J7T O9 O O -2.00 53.558 25.347 25.236 +J7T MO1 MO MO 0.00 49.932 25.408 24.823 +J7T MO2 MO MO 0.00 48.416 24.723 23.073 +J7T MO3 MO MO 0.00 52.111 24.457 25.303 +J7T MO4 MO MO 0.00 50.643 23.654 23.318 +J7T MO5 MO MO 0.00 48.666 24.379 19.738 +J7T MO6 MO MO 0.00 52.431 23.960 21.958 +J7T MO7 MO MO 0.00 50.916 23.297 20.094 +J7T MO8 MO MO 0.00 50.074 25.403 21.444 +J7T MO9 MO MO 0.00 54.397 21.923 25.234 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -J7T O7 MO2 SING N N 1 1.7 0.02 1.7 0.02 -J7T O7 MO4 SING N N 2 1.7 0.02 1.7 0.02 -J7T O14 MO5 SING N N 3 1.7 0.02 1.7 0.02 -J7T O14 MO7 SING N N 4 1.7 0.02 1.7 0.02 -J7T O23 MO7 SING N N 5 1.7 0.02 1.7 0.02 -J7T O25 MO2 SING N N 6 1.7 0.02 1.7 0.02 -J7T O25 MO5 SING N N 7 1.7 0.02 1.7 0.02 -J7T O25 MO8 SING N N 8 1.83 0.04 1.83 0.04 -J7T O1 MO1 SING N N 9 1.7 0.02 1.7 0.02 -J7T O10 MO3 SING N N 10 1.7 0.02 1.7 0.02 -J7T O11 MO4 SING N N 11 1.7 0.02 1.7 0.02 -J7T O11 MO6 SING N N 12 1.7 0.02 1.7 0.02 -J7T O11 MO7 SING N N 13 1.7 0.02 1.7 0.02 -J7T O12 MO4 SING N N 14 1.7 0.02 1.7 0.02 -J7T O13 MO5 SING N N 15 1.7 0.02 1.7 0.02 -J7T O15 MO5 SING N N 16 1.7 0.02 1.7 0.02 -J7T O16 MO5 SING N N 17 1.7 0.02 1.7 0.02 -J7T O16 MO7 SING N N 18 1.7 0.02 1.7 0.02 -J7T O16 MO8 SING N N 19 1.83 0.04 1.83 0.04 -J7T O17 MO6 SING N N 20 1.7 0.02 1.7 0.02 -J7T O17 MO7 SING N N 21 1.7 0.02 1.7 0.02 -J7T O18 MO6 SING N N 22 1.7 0.02 1.7 0.02 -J7T O19 MO6 SING N N 23 1.7 0.02 1.7 0.02 -J7T O2 MO1 SING N N 24 1.7 0.02 1.7 0.02 -J7T O20 MO6 SING N N 25 1.7 0.02 1.7 0.02 -J7T O20 MO8 SING N N 26 1.83 0.04 1.83 0.04 -J7T O21 MO7 SING N N 27 1.7 0.02 1.7 0.02 -J7T O22 MO8 SING N N 28 1.66 0.03 1.66 0.03 -J7T O24 MO1 SING N N 29 1.7 0.02 1.7 0.02 -J7T O24 MO2 SING N N 30 1.7 0.02 1.7 0.02 -J7T O26 MO3 SING N N 31 1.7 0.02 1.7 0.02 -J7T O26 MO4 SING N N 32 1.7 0.02 1.7 0.02 -J7T O26 MO6 SING N N 33 1.7 0.02 1.7 0.02 -J7T O27 MO3 SING N N 34 1.7 0.02 1.7 0.02 -J7T O27 MO9 SING N N 35 1.75 0.03 1.75 0.03 -J7T O28 MO5 SING N N 36 1.7 0.02 1.7 0.02 -J7T O29 MO9 SING N N 37 1.75 0.03 1.75 0.03 -J7T O3 MO1 SING N N 38 1.7 0.02 1.7 0.02 -J7T O3 MO3 SING N N 39 1.7 0.02 1.7 0.02 -J7T O30 MO9 SING N N 40 1.75 0.03 1.75 0.03 -J7T O31 MO9 SING N N 41 1.75 0.03 1.75 0.03 -J7T O4 MO1 SING N N 42 1.7 0.02 1.7 0.02 -J7T O4 MO3 SING N N 43 1.7 0.02 1.7 0.02 -J7T O4 MO4 SING N N 44 1.7 0.02 1.7 0.02 -J7T O5 MO1 SING N N 45 1.7 0.02 1.7 0.02 -J7T O5 MO2 SING N N 46 1.7 0.02 1.7 0.02 -J7T O5 MO4 SING N N 47 1.7 0.02 1.7 0.02 -J7T O5 MO8 SING N N 48 1.83 0.04 1.83 0.04 -J7T O6 MO2 SING N N 49 1.7 0.02 1.7 0.02 -J7T O8 MO2 SING N N 50 1.7 0.02 1.7 0.02 -J7T O9 MO3 SING N N 51 1.7 0.02 1.7 0.02 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -J7T InChI InChI 1.03 InChI=1S/9Mo.18H2O.13O/h;;;;;;;;;18*1H2;;;;;;;;;;;;;/q2*+1;5*+2;2*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-18 -J7T InChIKey InChI 1.03 OPVBNKHERKYGEI-UHFFFAOYSA-A -J7T SMILES_CANONICAL CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O[Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234 -J7T SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]1O[Mo]2O[Mo]3O[Mo]4(O1)O[Mo]56O[Mo](O[Mo]7O[Mo](O7)(O5)O6)[O]234 -J7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O5[Mo]1(O8)(O[Mo]2(O1[Mo]1(O63[Mo](O12)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]" -J7T SMILES "OpenEye OEToolkits" 2.0.7 "[O][Mo]([O])([O])O[Mo]12(O[Mo]34(O1[Mo]567(O2[Mo]89(O5[Mo]1(O8)(O[Mo]2(O1[Mo]1(O63[Mo](O12)(O4)(O7)([O])[O])(O9)[O])([O])([O])[O])([O])[O])([O])[O])[O])([O])[O])([O])[O]" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -J7T 'Create component' 2019-02-09 RCSB -J7T 'Initial release' 2019-02-20 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -J7T O7 O 3.305 1.253 1 -J7T O14 O 1.999 -4.603 2 -J7T O23 O 6.683 0.381 3 -J7T O25 O 2.652 -1.675 4 -J7T O1 O 4.026 -0.504 5 -J7T O10 O 7.320 -1.480 6 -J7T O11 O 6.764 1.046 7 -J7T O12 O 4.785 3.024 8 -J7T O13 O 1.059 -3.943 9 -J7T O15 O 1.521 -1.873 10 -J7T O16 O 5.510 -0.857 11 -J7T O17 O 5.831 -1.770 12 -J7T O18 O 5.994 -0.676 13 -J7T O19 O 3.737 -2.439 14 -J7T O2 O 5.368 -1.175 15 -J7T O20 O 3.000 -1.127 16 -J7T O21 O 8.018 0.052 17 -J7T O22 O 4.443 -1.723 18 -J7T O24 O 2.652 -1.675 19 -J7T O26 O 4.473 0.513 20 -J7T O27 O 7.650 -2.790 21 -J7T O28 O 0.861 -2.812 22 -J7T O29 O 9.531 -3.771 23 -J7T O3 O 4.920 -3.267 24 -J7T O30 O 6.734 -4.841 25 -J7T O31 O 8.549 -5.652 26 -J7T O4 O 5.382 -1.197 27 -J7T O5 O 4.255 1.046 28 -J7T O6 O 2.358 1.155 29 -J7T O8 O 1.758 0.662 30 -J7T O9 O 6.263 -3.961 31 -J7T MO1 Mo 4.116 -2.001 32 -J7T MO2 Mo 2.978 -0.211 33 -J7T MO3 Mo 6.186 -2.463 34 -J7T MO4 Mo 5.510 1.770 35 -J7T MO5 Mo 2.325 -3.139 36 -J7T MO6 Mo 4.473 -1.055 37 -J7T MO7 Mo 6.764 -0.402 38 -J7T MO8 Mo 4.255 -0.402 39 -J7T MO9 Mo 8.100 -4.221 40 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -J7T O7 MO2 SINGLE NONE 1 -J7T O7 MO4 SINGLE NONE 2 -J7T O14 MO5 SINGLE NONE 3 -J7T O14 MO7 SINGLE NONE 4 -J7T O23 MO7 SINGLE NONE 5 -J7T O25 MO2 SINGLE NONE 6 -J7T O25 MO5 SINGLE NONE 7 -J7T O25 MO8 SINGLE NONE 8 -J7T O1 MO1 SINGLE NONE 9 -J7T O10 MO3 SINGLE NONE 10 -J7T O11 MO4 SINGLE NONE 11 -J7T O11 MO6 SINGLE NONE 12 -J7T O11 MO7 SINGLE NONE 13 -J7T O12 MO4 SINGLE NONE 14 -J7T O13 MO5 SINGLE NONE 15 -J7T O15 MO5 SINGLE NONE 16 -J7T O16 MO5 SINGLE NONE 17 -J7T O16 MO7 SINGLE NONE 18 -J7T O16 MO8 SINGLE NONE 19 -J7T O17 MO6 SINGLE NONE 20 -J7T O17 MO7 SINGLE NONE 21 -J7T O18 MO6 SINGLE NONE 22 -J7T O19 MO6 SINGLE NONE 23 -J7T O2 MO1 SINGLE NONE 24 -J7T O20 MO6 SINGLE NONE 25 -J7T O20 MO8 SINGLE NONE 26 -J7T O21 MO7 SINGLE NONE 27 -J7T O22 MO8 SINGLE NONE 28 -J7T O24 MO1 SINGLE NONE 29 -J7T O24 MO2 SINGLE NONE 30 -J7T O26 MO3 SINGLE NONE 31 -J7T O26 MO4 SINGLE NONE 32 -J7T O26 MO6 SINGLE NONE 33 -J7T O27 MO3 SINGLE NONE 34 -J7T O27 MO9 SINGLE NONE 35 -J7T O28 MO5 SINGLE NONE 36 -J7T O29 MO9 SINGLE NONE 37 -J7T O3 MO1 SINGLE NONE 38 -J7T O3 MO3 SINGLE NONE 39 -J7T O30 MO9 SINGLE NONE 40 -J7T O31 MO9 SINGLE NONE 41 -J7T O4 MO1 SINGLE NONE 42 -J7T O4 MO3 SINGLE NONE 43 -J7T O4 MO4 SINGLE NONE 44 -J7T O5 MO1 SINGLE BEGINDASH 45 -J7T O5 MO2 SINGLE NONE 46 -J7T O5 MO4 SINGLE NONE 47 -J7T O5 MO8 SINGLE NONE 48 -J7T O6 MO2 SINGLE NONE 49 -J7T O8 MO2 SINGLE NONE 50 -J7T O9 MO3 SINGLE NONE 51 - -_pdbe_chem_comp_substructure.comp_id J7T -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'O1[Mo-4]2[O+6]3[Mo-5]45O[Mo-4]67O[Mo-4]13[O+6]6[Mo-7]136O[Mo-3]8(O[Mo-3]9(O[Mo-4]([O+6]71)[O+6]93)[O@+4]486)[O+6]25' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/8Mo.12O/q-7;-5;4*-4;2*-3;;;;;;;+4;5*+6' -_pdbe_chem_comp_substructure.substructure_inchikeys NSIDHGLNEZSRAF-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J7T O7 MO2 SING 1.7 0.02 1.7 0.02 +J7T O7 MO4 SING 1.7 0.02 1.7 0.02 +J7T O14 MO5 SING 1.7 0.02 1.7 0.02 +J7T O14 MO7 SING 1.7 0.02 1.7 0.02 +J7T O23 MO7 SING 1.7 0.02 1.7 0.02 +J7T O25 MO2 SING 1.7 0.02 1.7 0.02 +J7T O25 MO5 SING 1.7 0.02 1.7 0.02 +J7T O25 MO8 SING 1.7 0.02 1.7 0.02 +J7T O1 MO1 SING 1.7 0.02 1.7 0.02 +J7T O10 MO3 SING 1.7 0.02 1.7 0.02 +J7T O11 MO4 SING 1.7 0.02 1.7 0.02 +J7T O11 MO6 SING 1.7 0.02 1.7 0.02 +J7T O11 MO7 SING 1.7 0.02 1.7 0.02 +J7T O12 MO4 SING 1.7 0.02 1.7 0.02 +J7T O13 MO5 SING 1.7 0.02 1.7 0.02 +J7T O15 MO5 SING 1.7 0.02 1.7 0.02 +J7T O16 MO5 SING 1.7 0.02 1.7 0.02 +J7T O16 MO7 SING 1.7 0.02 1.7 0.02 +J7T O16 MO8 SING 1.7 0.02 1.7 0.02 +J7T O17 MO6 SING 1.7 0.02 1.7 0.02 +J7T O17 MO7 SING 1.7 0.02 1.7 0.02 +J7T O18 MO6 SING 1.7 0.02 1.7 0.02 +J7T O19 MO6 SING 1.7 0.02 1.7 0.02 +J7T O2 MO1 SING 1.7 0.02 1.7 0.02 +J7T O20 MO6 SING 1.7 0.02 1.7 0.02 +J7T O20 MO8 SING 1.7 0.02 1.7 0.02 +J7T O21 MO7 SING 1.7 0.02 1.7 0.02 +J7T O22 MO8 SING 1.7 0.02 1.7 0.02 +J7T O24 MO1 SING 1.7 0.02 1.7 0.02 +J7T O24 MO2 SING 1.7 0.02 1.7 0.02 +J7T O26 MO3 SING 1.7 0.02 1.7 0.02 +J7T O26 MO4 SING 1.7 0.02 1.7 0.02 +J7T O26 MO6 SING 1.7 0.02 1.7 0.02 +J7T O27 MO3 SING 1.7 0.02 1.7 0.02 +J7T O27 MO9 SING 1.75 0.03 1.75 0.03 +J7T O28 MO5 SING 1.7 0.02 1.7 0.02 +J7T O29 MO9 SING 1.75 0.03 1.75 0.03 +J7T O3 MO1 SING 1.7 0.02 1.7 0.02 +J7T O3 MO3 SING 1.7 0.02 1.7 0.02 +J7T O30 MO9 SING 1.75 0.03 1.75 0.03 +J7T O31 MO9 SING 1.75 0.03 1.75 0.03 +J7T O4 MO1 SING 1.7 0.02 1.7 0.02 +J7T O4 MO3 SING 1.7 0.02 1.7 0.02 +J7T O4 MO4 SING 1.7 0.02 1.7 0.02 +J7T O5 MO1 SING 1.7 0.02 1.7 0.02 +J7T O5 MO2 SING 1.7 0.02 1.7 0.02 +J7T O5 MO4 SING 1.7 0.02 1.7 0.02 +J7T O5 MO8 SING 1.7 0.02 1.7 0.02 +J7T O6 MO2 SING 1.7 0.02 1.7 0.02 +J7T O8 MO2 SING 1.7 0.02 1.7 0.02 +J7T O9 MO3 SING 1.7 0.02 1.7 0.02 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -J7T O7 S1 1 -J7T O14 S1 1 -J7T O25 S1 1 -J7T O11 S1 1 -J7T O16 S1 1 -J7T O17 S1 1 -J7T O20 S1 1 -J7T O24 S1 1 -J7T O26 S1 1 -J7T O3 S1 1 -J7T O4 S1 1 -J7T O5 S1 1 -J7T MO1 S1 1 -J7T MO2 S1 1 -J7T MO3 S1 1 -J7T MO4 S1 1 -J7T MO5 S1 1 -J7T MO6 S1 1 -J7T MO7 S1 1 -J7T MO8 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id J7T -_pdbe_chem_comp_rdkit_properties.exactmw 1376.991 -_pdbe_chem_comp_rdkit_properties.amw 1359.429 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 31 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 2 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 7 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 40 -_pdbe_chem_comp_rdkit_properties.NumAtoms 40 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 40 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 222.794 -_pdbe_chem_comp_rdkit_properties.tpsa 436.310 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -3.050 -_pdbe_chem_comp_rdkit_properties.CrippenMR 26.462 -_pdbe_chem_comp_rdkit_properties.chi0v 34.393 -_pdbe_chem_comp_rdkit_properties.chi1v 50.287 -_pdbe_chem_comp_rdkit_properties.chi2v 262.500 -_pdbe_chem_comp_rdkit_properties.chi3v 262.500 -_pdbe_chem_comp_rdkit_properties.chi4v 548.595 -_pdbe_chem_comp_rdkit_properties.chi0n 16.330 -_pdbe_chem_comp_rdkit_properties.chi1n 8.500 -_pdbe_chem_comp_rdkit_properties.chi2n 7.500 -_pdbe_chem_comp_rdkit_properties.chi3n 7.500 -_pdbe_chem_comp_rdkit_properties.chi4n 8.817 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.955 -_pdbe_chem_comp_rdkit_properties.kappa1 27.740 -_pdbe_chem_comp_rdkit_properties.kappa2 3.422 -_pdbe_chem_comp_rdkit_properties.kappa3 1.000 -_pdbe_chem_comp_rdkit_properties.Phi 2.373 - -_pdbe_chem_comp_external_mappings.comp_id J7T -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id J7T +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J7T acedrg 302 'dictionary generator' +J7T 'acedrg_database' 12 'data source' +J7T rdkit 2019.09.1 'Chemoinformatics tool' +J7T servalcat 0.4.92 'optimization tool' +J7T metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -386,131 +139,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J7T O24 MO1 O2 89.149 11.035 -J7T O24 MO1 O5 89.149 11.035 -J7T O24 MO1 O4 89.149 11.035 -J7T O24 MO1 O1 89.149 11.035 -J7T O24 MO1 O3 159.662 8.472 -J7T O2 MO1 O5 89.149 11.035 -J7T O2 MO1 O4 159.723 8.621 -J7T O2 MO1 O1 89.149 11.035 -J7T O2 MO1 O3 89.149 11.035 -J7T O5 MO1 O4 89.149 11.035 -J7T O5 MO1 O1 159.723 8.621 -J7T O5 MO1 O3 89.149 11.035 -J7T O4 MO1 O1 89.149 11.035 -J7T O4 MO1 O3 89.149 11.035 -J7T O1 MO1 O3 89.149 11.035 -J7T O7 MO2 O25 89.168 10.955 -J7T O7 MO2 O24 89.168 10.955 -J7T O7 MO2 O8 89.168 10.955 -J7T O7 MO2 O6 159.862 8.522 -J7T O7 MO2 O5 89.168 10.955 -J7T O25 MO2 O24 159.93 8.685 -J7T O25 MO2 O8 89.168 10.955 -J7T O25 MO2 O6 89.168 10.955 -J7T O25 MO2 O5 89.168 10.955 -J7T O24 MO2 O8 89.168 10.955 -J7T O24 MO2 O6 89.168 10.955 -J7T O24 MO2 O5 89.168 10.955 -J7T O8 MO2 O6 89.168 10.955 -J7T O8 MO2 O5 159.862 8.522 -J7T O6 MO2 O5 89.168 10.955 -J7T O26 MO3 O10 159.768 8.624 -J7T O26 MO3 O27 89.155 11.013 -J7T O26 MO3 O4 89.155 11.013 -J7T O26 MO3 O3 89.155 11.013 -J7T O26 MO3 O9 89.155 11.013 -J7T O10 MO3 O27 89.155 11.013 -J7T O10 MO3 O4 89.155 11.013 -J7T O10 MO3 O3 89.155 11.013 -J7T O10 MO3 O9 89.155 11.013 -J7T O27 MO3 O4 89.155 11.013 -J7T O27 MO3 O3 159.768 8.624 -J7T O27 MO3 O9 89.155 11.013 -J7T O4 MO3 O3 89.155 11.013 -J7T O4 MO3 O9 159.709 8.48 -J7T O3 MO3 O9 89.155 11.013 -J7T O7 MO4 O12 89.15 11.021 -J7T O7 MO4 O11 89.15 11.021 -J7T O7 MO4 O26 159.672 8.431 -J7T O7 MO4 O5 89.15 11.021 -J7T O7 MO4 O4 89.15 11.021 -J7T O12 MO4 O11 89.15 11.021 -J7T O12 MO4 O26 89.15 11.021 -J7T O12 MO4 O5 159.728 8.567 -J7T O12 MO4 O4 89.15 11.021 -J7T O11 MO4 O26 89.15 11.021 -J7T O11 MO4 O5 89.15 11.021 -J7T O11 MO4 O4 159.672 8.431 -J7T O26 MO4 O5 89.15 11.021 -J7T O26 MO4 O4 89.15 11.021 -J7T O5 MO4 O4 89.15 11.021 -J7T O14 MO5 O13 89.147 11.049 -J7T O14 MO5 O28 89.147 11.049 -J7T O14 MO5 O16 89.147 11.049 -J7T O14 MO5 O15 159.673 8.582 -J7T O14 MO5 O25 89.147 11.049 -J7T O13 MO5 O28 89.147 11.049 -J7T O13 MO5 O16 159.673 8.582 -J7T O13 MO5 O15 89.147 11.049 -J7T O13 MO5 O25 89.147 11.049 -J7T O28 MO5 O16 89.147 11.049 -J7T O28 MO5 O15 89.147 11.049 -J7T O28 MO5 O25 159.673 8.582 -J7T O16 MO5 O15 89.147 11.049 -J7T O16 MO5 O25 89.147 11.049 -J7T O15 MO5 O25 89.147 11.049 -J7T O17 MO6 O11 89.151 11.048 -J7T O17 MO6 O18 89.151 11.048 -J7T O17 MO6 O19 89.151 11.048 -J7T O17 MO6 O26 159.713 8.671 -J7T O17 MO6 O20 89.151 11.048 -J7T O11 MO6 O18 159.713 8.671 -J7T O11 MO6 O19 89.151 11.048 -J7T O11 MO6 O26 89.151 11.048 -J7T O11 MO6 O20 89.151 11.048 -J7T O18 MO6 O19 89.151 11.048 -J7T O18 MO6 O26 89.151 11.048 -J7T O18 MO6 O20 89.151 11.048 -J7T O19 MO6 O26 89.151 11.048 -J7T O19 MO6 O20 159.649 8.517 -J7T O26 MO6 O20 89.151 11.048 -J7T O14 MO7 O23 89.157 11.017 -J7T O14 MO7 O16 89.157 11.017 -J7T O14 MO7 O17 159.66 8.373 -J7T O14 MO7 O21 89.157 11.017 -J7T O14 MO7 O11 89.157 11.017 -J7T O23 MO7 O16 89.157 11.017 -J7T O23 MO7 O17 89.157 11.017 -J7T O23 MO7 O21 89.157 11.017 -J7T O23 MO7 O11 159.66 8.373 -J7T O16 MO7 O17 89.157 11.017 -J7T O16 MO7 O21 159.714 8.504 -J7T O16 MO7 O11 89.157 11.017 -J7T O17 MO7 O21 89.157 11.017 -J7T O17 MO7 O11 89.157 11.017 -J7T O21 MO7 O11 89.157 11.017 -J7T O16 MO8 O25 87.624 5.078 -J7T O16 MO8 O20 87.624 5.078 -J7T O16 MO8 O22 101.548 2.503 -J7T O16 MO8 O5 155.582 3.277 -J7T O25 MO8 O20 155.582 3.277 -J7T O25 MO8 O22 101.548 2.503 -J7T O25 MO8 O5 87.624 5.078 -J7T O20 MO8 O22 101.548 2.503 -J7T O20 MO8 O5 87.624 5.078 -J7T O22 MO8 O5 101.548 2.503 +J7T O24 MO1 O2 89.157 10.989 +J7T O24 MO1 O5 89.157 10.989 +J7T O24 MO1 O4 89.157 10.989 +J7T O24 MO1 O1 89.157 10.989 +J7T O24 MO1 O3 159.794 8.569 +J7T O2 MO1 O5 89.157 10.989 +J7T O2 MO1 O4 159.734 8.424 +J7T O2 MO1 O1 89.157 10.989 +J7T O2 MO1 O3 89.157 10.989 +J7T O5 MO1 O4 89.157 10.989 +J7T O5 MO1 O1 159.794 8.569 +J7T O5 MO1 O3 89.157 10.989 +J7T O4 MO1 O1 89.157 10.989 +J7T O4 MO1 O3 89.157 10.989 +J7T O1 MO1 O3 89.157 10.989 +J7T O7 MO2 O25 89.159 10.987 +J7T O7 MO2 O24 89.159 10.987 +J7T O7 MO2 O8 89.159 10.987 +J7T O7 MO2 O6 159.803 8.581 +J7T O7 MO2 O5 89.159 10.987 +J7T O25 MO2 O24 159.803 8.581 +J7T O25 MO2 O8 89.159 10.987 +J7T O25 MO2 O6 89.159 10.987 +J7T O25 MO2 O5 89.159 10.987 +J7T O24 MO2 O8 89.159 10.987 +J7T O24 MO2 O6 89.159 10.987 +J7T O24 MO2 O5 89.159 10.987 +J7T O8 MO2 O6 89.159 10.987 +J7T O8 MO2 O5 159.803 8.581 +J7T O6 MO2 O5 89.159 10.987 +J7T O26 MO3 O10 159.656 8.613 +J7T O26 MO3 O27 89.149 11.063 +J7T O26 MO3 O4 89.149 11.063 +J7T O26 MO3 O3 89.149 11.063 +J7T O26 MO3 O9 89.149 11.063 +J7T O10 MO3 O27 89.149 11.063 +J7T O10 MO3 O4 89.149 11.063 +J7T O10 MO3 O3 89.149 11.063 +J7T O10 MO3 O9 89.149 11.063 +J7T O27 MO3 O4 89.149 11.063 +J7T O27 MO3 O3 159.596 8.467 +J7T O27 MO3 O9 89.149 11.063 +J7T O4 MO3 O3 89.149 11.063 +J7T O4 MO3 O9 159.596 8.467 +J7T O3 MO3 O9 89.149 11.063 +J7T O7 MO4 O12 89.152 11.029 +J7T O7 MO4 O11 89.152 11.029 +J7T O7 MO4 O26 159.778 8.75 +J7T O7 MO4 O5 89.152 11.029 +J7T O7 MO4 O4 89.152 11.029 +J7T O12 MO4 O11 89.152 11.029 +J7T O12 MO4 O26 89.152 11.029 +J7T O12 MO4 O5 159.778 8.75 +J7T O12 MO4 O4 89.152 11.029 +J7T O11 MO4 O26 89.152 11.029 +J7T O11 MO4 O5 89.152 11.029 +J7T O11 MO4 O4 159.778 8.75 +J7T O26 MO4 O5 89.152 11.029 +J7T O26 MO4 O4 89.152 11.029 +J7T O5 MO4 O4 89.152 11.029 +J7T O14 MO5 O13 89.147 11.048 +J7T O14 MO5 O28 89.147 11.048 +J7T O14 MO5 O16 89.147 11.048 +J7T O14 MO5 O15 159.698 8.659 +J7T O14 MO5 O25 89.147 11.048 +J7T O13 MO5 O28 89.147 11.048 +J7T O13 MO5 O16 159.698 8.659 +J7T O13 MO5 O15 89.147 11.048 +J7T O13 MO5 O25 89.147 11.048 +J7T O28 MO5 O16 89.147 11.048 +J7T O28 MO5 O15 89.147 11.048 +J7T O28 MO5 O25 159.698 8.659 +J7T O16 MO5 O15 89.147 11.048 +J7T O16 MO5 O25 89.147 11.048 +J7T O15 MO5 O25 89.147 11.048 +J7T O17 MO6 O11 89.166 10.954 +J7T O17 MO6 O18 89.166 10.954 +J7T O17 MO6 O19 89.166 10.954 +J7T O17 MO6 O26 159.874 8.546 +J7T O17 MO6 O20 89.166 10.954 +J7T O11 MO6 O18 159.874 8.546 +J7T O11 MO6 O19 89.166 10.954 +J7T O11 MO6 O26 89.166 10.954 +J7T O11 MO6 O20 89.166 10.954 +J7T O18 MO6 O19 89.166 10.954 +J7T O18 MO6 O26 89.166 10.954 +J7T O18 MO6 O20 89.166 10.954 +J7T O19 MO6 O26 89.166 10.954 +J7T O19 MO6 O20 159.874 8.546 +J7T O26 MO6 O20 89.166 10.954 +J7T O14 MO7 O23 89.155 11.008 +J7T O14 MO7 O16 89.155 11.008 +J7T O14 MO7 O17 159.754 8.574 +J7T O14 MO7 O21 89.155 11.008 +J7T O14 MO7 O11 89.155 11.008 +J7T O23 MO7 O16 89.155 11.008 +J7T O23 MO7 O17 89.155 11.008 +J7T O23 MO7 O21 89.155 11.008 +J7T O23 MO7 O11 159.754 8.574 +J7T O16 MO7 O17 89.155 11.008 +J7T O16 MO7 O21 159.754 8.574 +J7T O16 MO7 O11 89.155 11.008 +J7T O17 MO7 O21 89.155 11.008 +J7T O17 MO7 O11 89.155 11.008 +J7T O21 MO7 O11 89.155 11.008 +J7T O16 MO8 O25 89.157 11.014 +J7T O16 MO8 O20 89.157 11.014 +J7T O16 MO8 O22 89.157 11.014 +J7T O16 MO8 O5 159.707 8.513 +J7T O25 MO8 O20 159.772 8.669 +J7T O25 MO8 O22 89.157 11.014 +J7T O25 MO8 O5 89.157 11.014 +J7T O20 MO8 O22 89.157 11.014 +J7T O20 MO8 O5 89.157 11.014 +J7T O22 MO8 O5 89.157 11.014 J7T O30 MO9 O29 109.391 4.192 J7T O30 MO9 O27 109.391 4.192 J7T O30 MO9 O31 109.391 4.192 J7T O29 MO9 O27 109.391 4.192 J7T O29 MO9 O31 109.391 4.192 J7T O27 MO9 O31 109.391 4.192 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J7T servalcat 0.4.62 'optimization tool' diff --git a/j/J8B.cif b/j/J8B.cif index faa453796b..3fe59620ba 100644 --- a/j/J8B.cif +++ b/j/J8B.cif @@ -7,353 +7,118 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -J8B J8B j8b NON-POLYMER 1 1 '.' +J8B J8B "Molybdate cluster" NON-POLYMER 26 0 . data_comp_J8B -_chem_comp.id J8B -_chem_comp.name "Molybdate cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo8 O26" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2019-02-09 -_chem_comp.pdbx_modified_date 2019-02-15 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 1183.504 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code J8B -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6H8B -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -J8B O1 O1 O O 0 1 N N N N N N 44.810 36.301 33.436 O1 J8B 1 -J8B MO1 MO1 MO MO 0 0 N N N N N N 45.219 35.069 32.105 MO1 J8B 2 -J8B O2 O2 O O 0 1 N N N N N N 44.298 35.653 30.633 O2 J8B 3 -J8B MO2 MO2 MO MO 0 0 N N N N N N 43.932 32.147 31.551 MO2 J8B 4 -J8B O3 O3 O O 0 1 N N N N N N 46.996 35.516 31.479 O3 J8B 5 -J8B MO3 MO3 MO MO 0 0 N N N N N N 48.380 35.375 32.936 MO3 J8B 6 -J8B O4 O4 O O 0 1 N N N N N N 46.800 34.048 33.429 O4 J8B 7 -J8B MO4 MO4 MO MO 0 0 N N N N N N 47.054 32.216 32.959 MO4 J8B 8 -J8B O5 O5 O O 0 1 N N N N N N 45.875 33.268 31.237 O5 J8B 9 -J8B MO5 MO5 MO MO 0 0 N N N N N N 44.991 29.252 29.461 MO5 J8B 10 -J8B O6 O6 O O 0 1 N N N N N N 42.966 32.742 30.245 O6 J8B 11 -J8B MO6 MO6 MO MO 0 0 N N N N N N 49.729 32.212 31.050 MO6 J8B 12 -J8B O7 O7 O O 0 1 N N N N N N 45.296 31.500 33.088 O7 J8B 13 -J8B MO7 MO7 MO MO 0 0 N N N N N N 48.395 29.293 30.119 MO7 J8B 14 -J8B O8 O8 O O 0 1 N N N N N N 42.903 30.962 32.298 O8 J8B 15 -J8B MO8 MO8 MO MO 0 0 N N N N N N 46.598 32.207 29.548 MO8 J8B 16 -J8B O9 O9 O O 0 1 N N N N N N 49.599 36.203 31.731 O9 J8B 17 -J8B O11 O10 O O 0 1 N N N N N N 47.775 31.082 31.331 O11 J8B 18 -J8B O12 O11 O O 0 1 N N N N N N 48.046 31.556 34.327 O12 J8B 19 -J8B O13 O12 O O 0 1 N N N N N N 43.690 28.624 30.478 O13 J8B 20 -J8B O14 O13 O O 0 1 N N N N N N 46.505 28.799 30.594 O14 J8B 21 -J8B O15 O14 O O 0 1 N N N N N N 44.011 30.430 28.237 O15 J8B 22 -J8B O16 O15 O O 0 1 N N N N N N 46.857 30.395 28.965 O16 J8B 23 -J8B O17 O16 O O 0 1 N N N N N N 49.814 30.665 29.774 O17 J8B 24 -J8B O18 O17 O O 0 1 N N N N N N 50.909 33.389 30.368 O18 J8B 25 -J8B O19 O18 O O 0 1 N N N N N N 50.616 31.388 32.460 O19 J8B 26 -J8B O20 O19 O O 0 1 N N N N N N 48.326 33.013 29.517 O20 J8B 27 -J8B O21 O20 O O 0 1 N N N N N N 49.025 28.603 31.640 O21 J8B 28 -J8B O22 O21 O O 0 1 N N N N N N 45.618 32.844 28.240 O22 J8B 29 -J8B O23 O22 O O 0 1 N N N N N N 48.905 28.240 28.652 O23 J8B 30 -J8B O24 O23 O O 0 1 N N N N N N 43.986 33.703 32.699 O24 J8B 31 -J8B O25 O24 O O 0 1 N N N N N N 45.254 30.966 30.668 O25 J8B 32 -J8B O26 O25 O O 0 1 N N N N N N 48.475 33.498 31.879 O26 J8B 33 -J8B O27 O26 O O 0 1 N N N N N N 47.876 36.743 33.928 O27 J8B 34 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J8B O1 O O -2.00 44.971 35.553 33.128 +J8B MO1 MO MO 0.00 45.656 34.484 31.997 +J8B O2 O O -2.00 45.008 35.363 30.694 +J8B MO2 MO MO 0.00 44.707 32.296 31.525 +J8B O3 O O -2.00 46.913 35.584 31.682 +J8B MO3 MO MO 0.00 47.950 34.817 32.788 +J8B O4 O O -2.00 46.636 33.830 33.222 +J8B MO4 MO MO 0.00 47.068 32.479 32.283 +J8B O5 O O -2.00 46.102 33.145 31.049 +J8B MO5 MO MO 0.00 45.629 29.610 29.816 +J8B O6 O O -2.00 43.462 32.778 30.472 +J8B MO6 MO MO 0.00 48.922 32.115 30.985 +J8B O7 O O -2.00 45.638 31.745 32.836 +J8B MO7 MO MO 0.00 47.842 29.918 30.464 +J8B O8 O O -2.00 43.550 31.373 32.361 +J8B MO8 MO MO 0.00 46.352 31.993 29.826 +J8B O9 O O -2.00 49.200 35.628 31.969 +J8B O11 O O -2.00 47.823 31.054 31.732 +J8B O12 O O -2.00 47.776 32.124 33.788 +J8B O13 O O -2.00 44.137 29.082 30.464 +J8B O14 O O -2.00 46.495 29.231 31.240 +J8B O15 O O -2.00 44.946 29.521 28.250 +J8B O16 O O -2.00 46.918 30.532 29.173 +J8B O17 O O -2.00 49.207 30.794 29.954 +J8B O18 O O -2.00 50.204 32.871 30.163 +J8B O19 O O -2.00 50.195 31.668 32.019 +J8B O20 O O -2.00 47.938 32.588 29.680 +J8B O21 O O -2.00 48.855 28.978 31.453 +J8B O22 O O -2.00 45.710 32.740 28.441 +J8B O23 O O -2.00 48.163 28.581 29.464 +J8B O24 O O -2.00 44.197 33.689 32.355 +J8B O25 O O -2.00 45.008 31.098 30.355 +J8B O26 O O -2.00 48.354 33.487 31.812 +J8B O27 O O -2.00 47.834 35.963 34.038 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -J8B O1 MO1 SING N N 1 1.7 0.02 1.7 0.02 -J8B MO1 O2 SING N N 2 1.7 0.02 1.7 0.02 -J8B MO1 O3 SING N N 3 1.7 0.02 1.7 0.02 -J8B MO1 O4 SING N N 4 1.7 0.02 1.7 0.02 -J8B MO1 O5 SING N N 5 1.7 0.02 1.7 0.02 -J8B MO1 O24 SING N N 6 1.7 0.02 1.7 0.02 -J8B MO2 O5 SING N N 7 1.7 0.02 1.7 0.02 -J8B MO2 O6 SING N N 8 1.7 0.02 1.7 0.02 -J8B MO2 O7 SING N N 9 1.7 0.02 1.7 0.02 -J8B MO2 O8 SING N N 10 1.7 0.02 1.7 0.02 -J8B MO2 O24 SING N N 11 1.7 0.02 1.7 0.02 -J8B MO2 O25 SING N N 12 1.7 0.02 1.7 0.02 -J8B O3 MO3 SING N N 13 1.7 0.02 1.7 0.02 -J8B MO3 O4 SING N N 14 1.7 0.02 1.7 0.02 -J8B MO3 O9 SING N N 15 1.7 0.02 1.7 0.02 -J8B MO3 O26 SING N N 16 1.7 0.02 1.7 0.02 -J8B MO3 O27 SING N N 17 1.7 0.02 1.7 0.02 -J8B O4 MO4 SING N N 18 1.7 0.02 1.7 0.02 -J8B MO4 O5 SING N N 19 1.7 0.02 1.7 0.02 -J8B MO4 O7 SING N N 20 1.7 0.02 1.7 0.02 -J8B MO4 O11 SING N N 21 1.7 0.02 1.7 0.02 -J8B MO4 O12 SING N N 22 1.7 0.02 1.7 0.02 -J8B MO4 O26 SING N N 23 1.7 0.02 1.7 0.02 -J8B O5 MO8 SING N N 24 1.83 0.04 1.83 0.04 -J8B MO5 O13 SING N N 25 1.71 0.02 1.71 0.02 -J8B MO5 O14 SING N N 26 1.71 0.02 1.71 0.02 -J8B MO5 O15 SING N N 27 1.71 0.02 1.71 0.02 -J8B MO5 O16 SING N N 28 1.71 0.02 1.71 0.02 -J8B MO5 O25 SING N N 29 1.7 0.01 1.7 0.01 -J8B MO6 O11 SING N N 30 1.7 0.02 1.7 0.02 -J8B MO6 O17 SING N N 31 1.7 0.02 1.7 0.02 -J8B MO6 O18 SING N N 32 1.7 0.02 1.7 0.02 -J8B MO6 O19 SING N N 33 1.7 0.02 1.7 0.02 -J8B MO6 O20 SING N N 34 1.7 0.02 1.7 0.02 -J8B MO6 O26 SING N N 35 1.7 0.02 1.7 0.02 -J8B MO7 O11 SING N N 36 1.7 0.02 1.7 0.02 -J8B MO7 O14 SING N N 37 1.7 0.02 1.7 0.02 -J8B MO7 O16 SING N N 38 1.7 0.02 1.7 0.02 -J8B MO7 O17 SING N N 39 1.7 0.02 1.7 0.02 -J8B MO7 O21 SING N N 40 1.7 0.02 1.7 0.02 -J8B MO7 O23 SING N N 41 1.7 0.02 1.7 0.02 -J8B MO8 O16 SING N N 42 1.83 0.04 1.83 0.04 -J8B MO8 O20 SING N N 43 1.83 0.04 1.83 0.04 -J8B MO8 O22 SING N N 44 1.66 0.03 1.66 0.03 -J8B MO8 O25 SING N N 45 1.83 0.04 1.83 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -J8B InChI InChI 1.03 InChI=1S/8Mo.14H2O.12O/h;;;;;;;;14*1H2;;;;;;;;;;;;/q2*+1;6*+2;;;;;;;;;;;;;;;;;;;;;;;;;;/p-14 -J8B InChIKey InChI 1.03 VDJFCWAFEZEUOL-UHFFFAOYSA-A -J8B SMILES_CANONICAL CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]12O[Mo]34O[Mo]5O[Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2)O4 -J8B SMILES CACTVS 3.385 O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo]O[Mo]12O[Mo]34O[Mo]5O[Mo]6O[Mo]7(O6)O[Mo](O5)[O]13[Mo](O7)(O2)O4 -J8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O][Mo]12(O[Mo]34(O1[Mo]56(O2[Mo]78(O59[Mo]1(O7)(O[Mo]2(O1[Mo]91(O8)(O2[Mo](O13)(O6)(O4)([O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O]" -J8B SMILES "OpenEye OEToolkits" 2.0.7 "[O][Mo]12(O[Mo]34(O1[Mo]56(O2[Mo]78(O59[Mo]1(O7)(O[Mo]2(O1[Mo]91(O8)(O2[Mo](O13)(O6)(O4)([O])[O])[O])([O])[O])([O])[O])([O])[O])[O])([O])[O])[O]" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -J8B 'Create component' 2019-02-09 RCSB -J8B 'Initial release' 2019-02-20 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -J8B O1 O 8.346 2.444 1 -J8B MO1 Mo 7.559 2.319 2 -J8B O2 O 8.438 2.211 3 -J8B MO2 Mo 8.108 0.270 4 -J8B O3 O 8.308 3.618 5 -J8B MO3 Mo 7.009 4.368 6 -J8B O4 O 6.259 3.069 7 -J8B MO4 Mo 5.510 1.770 8 -J8B O5 O 6.764 1.046 9 -J8B MO5 Mo 6.608 -2.328 10 -J8B O6 O 6.652 -0.093 11 -J8B MO6 Mo 4.473 -1.055 12 -J8B O7 O 5.898 0.321 13 -J8B MO7 Mo 4.255 -0.402 14 -J8B O8 O 7.358 1.569 15 -J8B MO8 Mo 6.764 -0.402 16 -J8B O9 O 8.308 5.118 17 -J8B O11 O 4.255 1.046 18 -J8B O12 O 4.210 2.520 19 -J8B O13 O 8.108 -2.328 20 -J8B O14 O 5.858 -3.627 21 -J8B O15 O 7.358 -3.627 22 -J8B O16 O 5.510 -0.857 23 -J8B O17 O 3.000 -1.127 24 -J8B O18 O 5.857 -1.791 25 -J8B O19 O 4.473 -2.623 26 -J8B O20 O 5.831 -1.770 27 -J8B O21 O 4.118 -1.729 28 -J8B O22 O 8.169 -0.753 29 -J8B O23 O 3.001 0.052 30 -J8B O24 O 8.858 1.569 31 -J8B O25 O 7.358 -1.029 32 -J8B O26 O 4.473 0.513 33 -J8B O27 O 7.009 2.868 34 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -J8B O1 MO1 SINGLE NONE 1 -J8B MO1 O2 SINGLE NONE 2 -J8B MO1 O3 SINGLE NONE 3 -J8B MO1 O4 SINGLE NONE 4 -J8B O5 MO1 SINGLE BEGINWEDGE 5 -J8B MO1 O24 SINGLE NONE 6 -J8B MO2 O5 SINGLE NONE 7 -J8B MO2 O6 SINGLE NONE 8 -J8B MO2 O7 SINGLE NONE 9 -J8B MO2 O8 SINGLE NONE 10 -J8B MO2 O24 SINGLE NONE 11 -J8B MO2 O25 SINGLE NONE 12 -J8B O3 MO3 SINGLE NONE 13 -J8B MO3 O4 SINGLE NONE 14 -J8B MO3 O9 SINGLE NONE 15 -J8B MO3 O26 SINGLE NONE 16 -J8B MO3 O27 SINGLE NONE 17 -J8B O4 MO4 SINGLE NONE 18 -J8B MO4 O5 SINGLE NONE 19 -J8B MO4 O7 SINGLE NONE 20 -J8B MO4 O11 SINGLE NONE 21 -J8B MO4 O12 SINGLE NONE 22 -J8B MO4 O26 SINGLE NONE 23 -J8B O5 MO8 SINGLE NONE 24 -J8B MO5 O13 SINGLE NONE 25 -J8B MO5 O14 SINGLE NONE 26 -J8B MO5 O15 SINGLE NONE 27 -J8B MO5 O16 SINGLE NONE 28 -J8B MO5 O25 SINGLE NONE 29 -J8B MO6 O11 SINGLE NONE 30 -J8B MO6 O17 SINGLE NONE 31 -J8B MO6 O18 SINGLE NONE 32 -J8B MO6 O19 SINGLE NONE 33 -J8B MO6 O20 SINGLE NONE 34 -J8B MO6 O26 SINGLE NONE 35 -J8B MO7 O11 SINGLE NONE 36 -J8B MO7 O14 SINGLE NONE 37 -J8B MO7 O16 SINGLE NONE 38 -J8B MO7 O17 SINGLE NONE 39 -J8B MO7 O21 SINGLE NONE 40 -J8B MO7 O23 SINGLE NONE 41 -J8B MO8 O16 SINGLE NONE 42 -J8B MO8 O20 SINGLE NONE 43 -J8B MO8 O22 SINGLE NONE 44 -J8B MO8 O25 SINGLE NONE 45 - -_pdbe_chem_comp_substructure.comp_id J8B -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'O1[Mo-4]2[O+6]3[Mo-5]45O[Mo-4]67O[Mo-4]13[O+6]6[Mo-7]136O[Mo-3]8(O[Mo-3]9(O[Mo-4]([O+6]71)[O+6]93)[O@+4]486)[O+6]25' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/8Mo.12O/q-7;-5;4*-4;2*-3;;;;;;;+4;5*+6' -_pdbe_chem_comp_substructure.substructure_inchikeys NSIDHGLNEZSRAF-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J8B O1 MO1 SING 1.7 0.02 1.7 0.02 +J8B MO1 O2 SING 1.7 0.02 1.7 0.02 +J8B MO1 O3 SING 1.7 0.02 1.7 0.02 +J8B MO1 O4 SING 1.7 0.02 1.7 0.02 +J8B MO1 O5 SING 1.7 0.02 1.7 0.02 +J8B MO1 O24 SING 1.7 0.02 1.7 0.02 +J8B MO2 O5 SING 1.7 0.02 1.7 0.02 +J8B MO2 O6 SING 1.7 0.02 1.7 0.02 +J8B MO2 O7 SING 1.7 0.02 1.7 0.02 +J8B MO2 O8 SING 1.7 0.02 1.7 0.02 +J8B MO2 O24 SING 1.7 0.02 1.7 0.02 +J8B MO2 O25 SING 1.7 0.02 1.7 0.02 +J8B O3 MO3 SING 1.7 0.02 1.7 0.02 +J8B MO3 O4 SING 1.7 0.02 1.7 0.02 +J8B MO3 O9 SING 1.7 0.02 1.7 0.02 +J8B MO3 O26 SING 1.7 0.02 1.7 0.02 +J8B MO3 O27 SING 1.7 0.02 1.7 0.02 +J8B O4 MO4 SING 1.7 0.02 1.7 0.02 +J8B MO4 O5 SING 1.7 0.02 1.7 0.02 +J8B MO4 O7 SING 1.7 0.02 1.7 0.02 +J8B MO4 O11 SING 1.7 0.02 1.7 0.02 +J8B MO4 O12 SING 1.7 0.02 1.7 0.02 +J8B MO4 O26 SING 1.7 0.02 1.7 0.02 +J8B O5 MO8 SING 1.7 0.02 1.7 0.02 +J8B MO5 O13 SING 1.71 0.02 1.71 0.02 +J8B MO5 O14 SING 1.71 0.02 1.71 0.02 +J8B MO5 O15 SING 1.71 0.02 1.71 0.02 +J8B MO5 O16 SING 1.71 0.02 1.71 0.02 +J8B MO5 O25 SING 1.7 0.01 1.7 0.01 +J8B MO6 O11 SING 1.7 0.02 1.7 0.02 +J8B MO6 O17 SING 1.7 0.02 1.7 0.02 +J8B MO6 O18 SING 1.7 0.02 1.7 0.02 +J8B MO6 O19 SING 1.7 0.02 1.7 0.02 +J8B MO6 O20 SING 1.7 0.02 1.7 0.02 +J8B MO6 O26 SING 1.7 0.02 1.7 0.02 +J8B MO7 O11 SING 1.7 0.02 1.7 0.02 +J8B MO7 O14 SING 1.7 0.02 1.7 0.02 +J8B MO7 O16 SING 1.7 0.02 1.7 0.02 +J8B MO7 O17 SING 1.7 0.02 1.7 0.02 +J8B MO7 O21 SING 1.7 0.02 1.7 0.02 +J8B MO7 O23 SING 1.7 0.02 1.7 0.02 +J8B MO8 O16 SING 1.7 0.02 1.7 0.02 +J8B MO8 O20 SING 1.7 0.02 1.7 0.02 +J8B MO8 O22 SING 1.7 0.02 1.7 0.02 +J8B MO8 O25 SING 1.7 0.02 1.7 0.02 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -J8B MO1 S1 1 -J8B MO2 S1 1 -J8B O3 S1 1 -J8B MO3 S1 1 -J8B O4 S1 1 -J8B MO4 S1 1 -J8B O5 S1 1 -J8B MO5 S1 1 -J8B MO6 S1 1 -J8B O7 S1 1 -J8B MO7 S1 1 -J8B MO8 S1 1 -J8B O11 S1 1 -J8B O14 S1 1 -J8B O16 S1 1 -J8B O17 S1 1 -J8B O20 S1 1 -J8B O24 S1 1 -J8B O25 S1 1 -J8B O26 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id J8B -_pdbe_chem_comp_rdkit_properties.exactmw 1199.111 -_pdbe_chem_comp_rdkit_properties.amw 1183.494 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 26 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 6 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 34 -_pdbe_chem_comp_rdkit_properties.NumAtoms 34 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 34 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 190.528 -_pdbe_chem_comp_rdkit_properties.tpsa 347.480 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.504 -_pdbe_chem_comp_rdkit_properties.CrippenMR 22.631 -_pdbe_chem_comp_rdkit_properties.chi0v 29.936 -_pdbe_chem_comp_rdkit_properties.chi1v 44.371 -_pdbe_chem_comp_rdkit_properties.chi2v 245.000 -_pdbe_chem_comp_rdkit_properties.chi3v 245.000 -_pdbe_chem_comp_rdkit_properties.chi4v 511.850 -_pdbe_chem_comp_rdkit_properties.chi0n 13.880 -_pdbe_chem_comp_rdkit_properties.chi1n 7.500 -_pdbe_chem_comp_rdkit_properties.chi2n 7.000 -_pdbe_chem_comp_rdkit_properties.chi3n 7.000 -_pdbe_chem_comp_rdkit_properties.chi4n 8.046 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.466 -_pdbe_chem_comp_rdkit_properties.kappa1 22.067 -_pdbe_chem_comp_rdkit_properties.kappa2 2.675 -_pdbe_chem_comp_rdkit_properties.kappa3 0.697 -_pdbe_chem_comp_rdkit_properties.Phi 1.736 - -_pdbe_chem_comp_external_mappings.comp_id J8B -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id J8B +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J8B acedrg 302 'dictionary generator' +J8B 'acedrg_database' 12 'data source' +J8B rdkit 2019.09.1 'Chemoinformatics tool' +J8B servalcat 0.4.92 'optimization tool' +J8B metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -362,61 +127,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J8B O24 MO1 O4 89.16 10.983 -J8B O24 MO1 O5 89.16 10.983 -J8B O24 MO1 O1 89.16 10.983 -J8B O24 MO1 O2 89.16 10.983 -J8B O24 MO1 O3 159.804 8.575 -J8B O4 MO1 O5 89.16 10.983 -J8B O4 MO1 O1 89.16 10.983 -J8B O4 MO1 O2 159.747 8.438 -J8B O4 MO1 O3 89.16 10.983 -J8B O5 MO1 O1 159.747 8.438 -J8B O5 MO1 O2 89.16 10.983 -J8B O5 MO1 O3 89.16 10.983 -J8B O1 MO1 O2 89.16 10.983 -J8B O1 MO1 O3 89.16 10.983 -J8B O2 MO1 O3 89.16 10.983 -J8B O6 MO2 O7 159.719 8.424 -J8B O6 MO2 O8 89.157 11.003 -J8B O6 MO2 O24 89.157 11.003 -J8B O6 MO2 O25 89.157 11.003 -J8B O6 MO2 O5 89.157 11.003 -J8B O7 MO2 O8 89.157 11.003 -J8B O7 MO2 O24 89.157 11.003 -J8B O7 MO2 O25 89.157 11.003 -J8B O7 MO2 O5 89.157 11.003 -J8B O8 MO2 O24 89.157 11.003 -J8B O8 MO2 O25 89.157 11.003 -J8B O8 MO2 O5 159.719 8.424 -J8B O24 MO2 O25 159.779 8.569 -J8B O24 MO2 O5 89.157 11.003 -J8B O25 MO2 O5 89.157 11.003 -J8B O4 MO3 O26 89.156 11.008 -J8B O4 MO3 O3 89.156 11.008 -J8B O4 MO3 O27 89.156 11.008 -J8B O4 MO3 O9 159.724 8.477 -J8B O26 MO3 O3 89.156 11.008 -J8B O26 MO3 O27 159.724 8.477 -J8B O26 MO3 O9 89.156 11.008 -J8B O3 MO3 O27 89.156 11.008 -J8B O3 MO3 O9 89.156 11.008 -J8B O27 MO3 O9 89.156 11.008 -J8B O7 MO4 O4 89.153 11.03 -J8B O7 MO4 O5 89.153 11.03 -J8B O7 MO4 O11 89.153 11.03 -J8B O7 MO4 O12 89.153 11.03 -J8B O7 MO4 O26 159.706 8.601 -J8B O4 MO4 O5 89.153 11.03 -J8B O4 MO4 O11 159.775 8.765 -J8B O4 MO4 O12 89.153 11.03 -J8B O4 MO4 O26 89.153 11.03 -J8B O5 MO4 O11 89.153 11.03 -J8B O5 MO4 O12 159.775 8.765 -J8B O5 MO4 O26 89.153 11.03 -J8B O11 MO4 O12 89.153 11.03 -J8B O11 MO4 O26 89.153 11.03 -J8B O12 MO4 O26 89.153 11.03 +J8B O24 MO1 O4 89.155 11.006 +J8B O24 MO1 O5 89.155 11.006 +J8B O24 MO1 O1 89.155 11.006 +J8B O24 MO1 O2 89.155 11.006 +J8B O24 MO1 O3 159.769 8.607 +J8B O4 MO1 O5 89.155 11.006 +J8B O4 MO1 O1 89.155 11.006 +J8B O4 MO1 O2 159.769 8.607 +J8B O4 MO1 O3 89.155 11.006 +J8B O5 MO1 O1 159.769 8.607 +J8B O5 MO1 O2 89.155 11.006 +J8B O5 MO1 O3 89.155 11.006 +J8B O1 MO1 O2 89.155 11.006 +J8B O1 MO1 O3 89.155 11.006 +J8B O2 MO1 O3 89.155 11.006 +J8B O6 MO2 O7 159.746 8.549 +J8B O6 MO2 O8 89.158 11.009 +J8B O6 MO2 O24 89.158 11.009 +J8B O6 MO2 O25 89.158 11.009 +J8B O6 MO2 O5 89.158 11.009 +J8B O7 MO2 O8 89.158 11.009 +J8B O7 MO2 O24 89.158 11.009 +J8B O7 MO2 O25 89.158 11.009 +J8B O7 MO2 O5 89.158 11.009 +J8B O8 MO2 O24 89.158 11.009 +J8B O8 MO2 O25 89.158 11.009 +J8B O8 MO2 O5 159.746 8.549 +J8B O24 MO2 O25 159.689 8.411 +J8B O24 MO2 O5 89.158 11.009 +J8B O25 MO2 O5 89.158 11.009 +J8B O4 MO3 O26 89.158 10.974 +J8B O4 MO3 O3 89.158 10.974 +J8B O4 MO3 O27 89.158 10.974 +J8B O4 MO3 O9 159.771 8.403 +J8B O26 MO3 O3 89.158 10.974 +J8B O26 MO3 O27 159.827 8.54 +J8B O26 MO3 O9 89.158 10.974 +J8B O3 MO3 O27 89.158 10.974 +J8B O3 MO3 O9 89.158 10.974 +J8B O27 MO3 O9 89.158 10.974 +J8B O7 MO4 O4 89.161 11.004 +J8B O7 MO4 O5 89.161 11.004 +J8B O7 MO4 O11 89.161 11.004 +J8B O7 MO4 O12 89.161 11.004 +J8B O7 MO4 O26 159.777 8.572 +J8B O4 MO4 O5 89.161 11.004 +J8B O4 MO4 O11 159.777 8.572 +J8B O4 MO4 O12 89.161 11.004 +J8B O4 MO4 O26 89.161 11.004 +J8B O5 MO4 O11 89.161 11.004 +J8B O5 MO4 O12 159.777 8.572 +J8B O5 MO4 O26 89.161 11.004 +J8B O11 MO4 O12 89.161 11.004 +J8B O11 MO4 O26 89.161 11.004 +J8B O12 MO4 O26 89.161 11.004 J8B O15 MO5 O16 88.68 9.049 J8B O15 MO5 O13 88.68 9.049 J8B O15 MO5 O14 158.127 7.298 @@ -427,50 +192,43 @@ J8B O16 MO5 O25 91.464 10.878 J8B O13 MO5 O14 88.68 9.049 J8B O13 MO5 O25 91.464 10.878 J8B O14 MO5 O25 91.464 10.878 -J8B O17 MO6 O20 89.152 11.043 -J8B O17 MO6 O11 89.152 11.043 -J8B O17 MO6 O19 89.152 11.043 -J8B O17 MO6 O26 159.628 8.423 -J8B O17 MO6 O18 89.152 11.043 -J8B O20 MO6 O11 89.152 11.043 -J8B O20 MO6 O19 159.684 8.561 -J8B O20 MO6 O26 89.152 11.043 -J8B O20 MO6 O18 89.152 11.043 -J8B O11 MO6 O19 89.152 11.043 -J8B O11 MO6 O26 89.152 11.043 -J8B O11 MO6 O18 159.628 8.423 -J8B O19 MO6 O26 89.152 11.043 -J8B O19 MO6 O18 89.152 11.043 -J8B O26 MO6 O18 89.152 11.043 -J8B O23 MO7 O16 89.15 11.023 -J8B O23 MO7 O17 89.15 11.023 -J8B O23 MO7 O14 89.15 11.023 -J8B O23 MO7 O21 89.15 11.023 -J8B O23 MO7 O11 159.696 8.536 -J8B O16 MO7 O17 89.15 11.023 -J8B O16 MO7 O14 89.15 11.023 -J8B O16 MO7 O21 159.696 8.536 -J8B O16 MO7 O11 89.15 11.023 -J8B O17 MO7 O14 159.762 8.696 -J8B O17 MO7 O21 89.15 11.023 -J8B O17 MO7 O11 89.15 11.023 -J8B O14 MO7 O21 89.15 11.023 -J8B O14 MO7 O11 89.15 11.023 -J8B O21 MO7 O11 89.15 11.023 -J8B O16 MO8 O20 87.624 5.078 -J8B O16 MO8 O22 101.548 2.503 -J8B O16 MO8 O25 87.624 5.078 -J8B O16 MO8 O5 155.582 3.277 -J8B O20 MO8 O22 101.548 2.503 -J8B O20 MO8 O25 155.582 3.277 -J8B O20 MO8 O5 87.624 5.078 -J8B O22 MO8 O25 101.548 2.503 -J8B O22 MO8 O5 101.548 2.503 -J8B O25 MO8 O5 87.624 5.078 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J8B servalcat 0.4.62 'optimization tool' +J8B O17 MO6 O20 89.159 10.986 +J8B O17 MO6 O11 89.159 10.986 +J8B O17 MO6 O19 89.159 10.986 +J8B O17 MO6 O26 159.826 8.629 +J8B O17 MO6 O18 89.159 10.986 +J8B O20 MO6 O11 89.159 10.986 +J8B O20 MO6 O19 159.763 8.477 +J8B O20 MO6 O26 89.159 10.986 +J8B O20 MO6 O18 89.159 10.986 +J8B O11 MO6 O19 89.159 10.986 +J8B O11 MO6 O26 89.159 10.986 +J8B O11 MO6 O18 159.763 8.477 +J8B O19 MO6 O26 89.159 10.986 +J8B O19 MO6 O18 89.159 10.986 +J8B O26 MO6 O18 89.159 10.986 +J8B O23 MO7 O16 89.16 10.98 +J8B O23 MO7 O17 89.16 10.98 +J8B O23 MO7 O14 89.16 10.98 +J8B O23 MO7 O21 89.16 10.98 +J8B O23 MO7 O11 159.757 8.385 +J8B O16 MO7 O17 89.16 10.98 +J8B O16 MO7 O14 89.16 10.98 +J8B O16 MO7 O21 159.757 8.385 +J8B O16 MO7 O11 89.16 10.98 +J8B O17 MO7 O14 159.813 8.521 +J8B O17 MO7 O21 89.16 10.98 +J8B O17 MO7 O11 89.16 10.98 +J8B O14 MO7 O21 89.16 10.98 +J8B O14 MO7 O11 89.16 10.98 +J8B O21 MO7 O11 89.16 10.98 +J8B O16 MO8 O20 89.162 10.944 +J8B O16 MO8 O22 89.162 10.944 +J8B O16 MO8 O25 89.162 10.944 +J8B O16 MO8 O5 159.901 8.585 +J8B O20 MO8 O22 89.162 10.944 +J8B O20 MO8 O25 159.901 8.585 +J8B O20 MO8 O5 89.162 10.944 +J8B O22 MO8 O25 89.162 10.944 +J8B O22 MO8 O5 89.162 10.944 +J8B O25 MO8 O5 89.162 10.944 diff --git a/l/LPJ.cif b/l/LPJ.cif index b619595239..064a8d84ce 100644 --- a/l/LPJ.cif +++ b/l/LPJ.cif @@ -7,269 +7,69 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -LPJ LPJ lpj NON-POLYMER 1 1 '.' +LPJ LPJ "FE(6)-S(7) CLUSTER" NON-POLYMER 7 0 . data_comp_LPJ -_chem_comp.id LPJ -_chem_comp.name "FE(6)-S(7) CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe6 S7" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2019-03-08 -_chem_comp.pdbx_modified_date 2019-06-14 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 559.525 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code LPJ -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 6O7S -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -LPJ FE2 FE1 FE FE 0 0 N N N N N N 42.754 6.693 -8.655 FE2 LPJ 1 -LPJ FE3 FE2 FE FE 0 0 N N N N N N 41.398 9.059 -8.235 FE3 LPJ 2 -LPJ FE4 FE3 FE FE 0 0 N N N N N N 40.852 6.800 -6.843 FE4 LPJ 3 -LPJ S1 S1 S S 0 1 N N N N N N 42.789 5.518 -6.592 S1 LPJ 4 -LPJ S2A S2 S S 0 1 N N N N N N 43.631 8.760 -8.607 S2A LPJ 5 -LPJ S4A S3 S S 0 1 N N N N N N 40.535 7.102 -9.084 S4A LPJ 6 -LPJ S3A S4 S S 0 1 N N N N N N 41.313 8.852 -6.002 S3A LPJ 7 -LPJ FE6 FE4 FE FE 0 0 N N N N N N 43.329 3.419 -5.116 FE6 LPJ 8 -LPJ FE7 FE5 FE FE 0 0 N N N N N N 43.131 4.529 -2.553 FE7 LPJ 9 -LPJ FE8 FE6 FE FE 0 0 N N N N N N 43.908 6.065 -4.671 FE8 LPJ 10 -LPJ S2B S5 S S 0 1 N N N N N N 41.537 3.277 -3.661 S2B LPJ 11 -LPJ S3B S6 S S 0 1 N N N N N N 45.040 4.247 -3.816 S3B LPJ 12 -LPJ S4B S7 S S 0 1 N N N N N N 42.643 6.737 -2.847 S4B LPJ 13 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LPJ FE2 FE FE 0.00 42.670 6.731 -8.582 +LPJ FE3 FE FE 0.00 41.456 8.855 -8.181 +LPJ FE4 FE FE 0.00 40.870 6.824 -6.888 +LPJ S1 S S -2.00 42.830 5.709 -6.551 +LPJ S2A S S -2.00 43.712 8.758 -8.499 +LPJ S4A S S -2.00 40.483 7.018 -9.116 +LPJ S3A S S -2.00 41.006 8.901 -5.956 +LPJ FE6 FE FE 0.00 43.321 3.198 -5.005 +LPJ FE7 FE FE 0.00 43.130 4.554 -2.798 +LPJ FE8 FE FE 0.00 43.961 6.112 -4.612 +LPJ S2B S S -2.00 41.502 3.209 -3.631 +LPJ S3B S S -2.00 45.058 4.231 -3.971 +LPJ S4B S S -2.00 42.488 6.733 -2.987 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -LPJ FE2 S1 SING N N 1 2.28 0.04 2.28 0.04 -LPJ FE2 S2A SING N N 2 2.28 0.04 2.28 0.04 -LPJ FE2 S4A SING N N 3 2.27 0.04 2.27 0.04 -LPJ FE3 S2A SING N N 4 2.28 0.04 2.28 0.04 -LPJ FE3 S4A SING N N 5 2.28 0.04 2.28 0.04 -LPJ FE3 S3A SING N N 6 2.27 0.04 2.27 0.04 -LPJ FE4 S1 SING N N 7 2.28 0.04 2.28 0.04 -LPJ FE4 S4A SING N N 8 2.27 0.04 2.27 0.04 -LPJ FE4 S3A SING N N 9 2.28 0.04 2.28 0.04 -LPJ S1 FE8 SING N N 10 2.28 0.04 2.28 0.04 -LPJ FE6 S2B SING N N 11 2.33 0.1 2.33 0.1 -LPJ FE6 S3B SING N N 12 2.33 0.1 2.33 0.1 -LPJ FE7 S2B SING N N 13 2.27 0.04 2.27 0.04 -LPJ FE7 S3B SING N N 14 2.28 0.04 2.28 0.04 -LPJ FE7 S4B SING N N 15 2.28 0.04 2.28 0.04 -LPJ FE8 S3B SING N N 16 2.27 0.04 2.27 0.04 -LPJ FE8 S4B SING N N 17 2.28 0.04 2.28 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -LPJ InChI InChI 1.03 InChI=1S/6Fe.7S -LPJ InChIKey InChI 1.03 KLKIXVGTRIXICL-UHFFFAOYSA-N -LPJ SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe](S[Fe]1)S[Fe]2S[Fe]S[Fe]S2 -LPJ SMILES CACTVS 3.385 S1[Fe]S[Fe](S[Fe]1)S[Fe]2S[Fe]S[Fe]S2 -LPJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]1S[Fe]2[S]3[Fe]4S[Fe]5[S]4[Fe]3S5 -LPJ SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]1S[Fe]2[S]3[Fe]4S[Fe]5[S]4[Fe]3S5 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -LPJ 'Create component' 2019-03-08 RCSB -LPJ 'Initial release' 2019-06-19 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -LPJ FE2 Fe 0.267 -1.546 1 -LPJ FE3 Fe 1.768 -3.045 2 -LPJ FE4 Fe 3.267 -1.544 3 -LPJ S1 S 0.266 -0.046 4 -LPJ S2A S 0.268 -3.046 5 -LPJ S4A S 1.767 -1.545 6 -LPJ S3A S 3.268 -3.044 7 -LPJ FE6 Fe -3.444 1.916 8 -LPJ FE7 Fe -1.640 3.033 9 -LPJ FE8 Fe -0.524 1.229 10 -LPJ S2B S -3.101 3.376 11 -LPJ S3B S -1.984 1.573 12 -LPJ S4B S -0.180 2.690 13 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -LPJ FE2 S1 SINGLE NONE 1 -LPJ FE2 S2A SINGLE NONE 2 -LPJ S4A FE2 SINGLE BEGINWEDGE 3 -LPJ FE3 S2A SINGLE NONE 4 -LPJ FE3 S4A SINGLE NONE 5 -LPJ FE3 S3A SINGLE NONE 6 -LPJ FE4 S1 SINGLE NONE 7 -LPJ FE4 S4A SINGLE NONE 8 -LPJ FE4 S3A SINGLE NONE 9 -LPJ S1 FE8 SINGLE BEGINWEDGE 10 -LPJ FE6 S2B SINGLE NONE 11 -LPJ FE6 S3B SINGLE NONE 12 -LPJ FE7 S2B SINGLE NONE 13 -LPJ FE7 S3B SINGLE NONE 14 -LPJ FE7 S4B SINGLE NONE 15 -LPJ FE8 S3B SINGLE NONE 16 -LPJ FE8 S4B SINGLE NONE 17 - -_pdbe_chem_comp_substructure.comp_id LPJ -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe]1S[Fe]2[S@]1[Fe]2S[Fe]3S[Fe]1[S@@]32' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/6Fe.7S -_pdbe_chem_comp_substructure.substructure_inchikeys KLKIXVGTRIXICL-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -LPJ FE2 S1 1 -LPJ FE3 S1 1 -LPJ FE4 S1 1 -LPJ S1 S1 1 -LPJ S2A S1 1 -LPJ S4A S1 1 -LPJ S3A S1 1 -LPJ FE6 S1 1 -LPJ FE7 S1 1 -LPJ FE8 S1 1 -LPJ S2B S1 1 -LPJ S3B S1 1 -LPJ S4B S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id LPJ -_pdbe_chem_comp_rdkit_properties.exactmw 559.414 -_pdbe_chem_comp_rdkit_properties.amw 559.539 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 1 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 13 -_pdbe_chem_comp_rdkit_properties.NumAtoms 13 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 13 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 5 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 5 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 5 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 5 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 5 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 5 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 114.659 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.522 -_pdbe_chem_comp_rdkit_properties.CrippenMR 53.137 -_pdbe_chem_comp_rdkit_properties.chi0v 17.320 -_pdbe_chem_comp_rdkit_properties.chi1v 30.351 -_pdbe_chem_comp_rdkit_properties.chi2v 156.187 -_pdbe_chem_comp_rdkit_properties.chi3v 156.187 -_pdbe_chem_comp_rdkit_properties.chi4v 277.287 -_pdbe_chem_comp_rdkit_properties.chi0n 4.979 -_pdbe_chem_comp_rdkit_properties.chi1n 2.454 -_pdbe_chem_comp_rdkit_properties.chi2n 1.021 -_pdbe_chem_comp_rdkit_properties.chi3n 1.021 -_pdbe_chem_comp_rdkit_properties.chi4n 0.602 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 5.567 -_pdbe_chem_comp_rdkit_properties.kappa1 11.251 -_pdbe_chem_comp_rdkit_properties.kappa2 4.035 -_pdbe_chem_comp_rdkit_properties.kappa3 1.430 -_pdbe_chem_comp_rdkit_properties.Phi 3.492 - -_pdbe_chem_comp_external_mappings.comp_id LPJ -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id LPJ +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LPJ FE2 S1 SING 2.28 0.04 2.28 0.04 +LPJ FE2 S2A SING 2.28 0.04 2.28 0.04 +LPJ FE2 S4A SING 2.27 0.04 2.27 0.04 +LPJ FE3 S2A SING 2.28 0.04 2.28 0.04 +LPJ FE3 S4A SING 2.28 0.04 2.28 0.04 +LPJ FE3 S3A SING 2.27 0.04 2.27 0.04 +LPJ FE4 S1 SING 2.28 0.04 2.28 0.04 +LPJ FE4 S4A SING 2.27 0.04 2.27 0.04 +LPJ FE4 S3A SING 2.28 0.04 2.28 0.04 +LPJ S1 FE8 SING 2.28 0.04 2.28 0.04 +LPJ FE6 S2B SING 2.28 0.04 2.28 0.04 +LPJ FE6 S3B SING 2.27 0.04 2.27 0.04 +LPJ FE7 S2B SING 2.27 0.04 2.27 0.04 +LPJ FE7 S3B SING 2.28 0.04 2.28 0.04 +LPJ FE7 S4B SING 2.28 0.04 2.28 0.04 +LPJ FE8 S3B SING 2.27 0.04 2.27 0.04 +LPJ FE8 S4B SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -LPJ FE2 1.694 -0.051 1.108 ETKDGv3 1 -LPJ FE3 3.848 -0.369 -0.509 ETKDGv3 2 -LPJ FE4 1.333 -0.348 -1.535 ETKDGv3 3 -LPJ S1 1.533 -1.470 -0.003 ETKDGv3 4 -LPJ S2A 1.853 -0.621 -0.167 ETKDGv3 5 -LPJ S4A 1.761 1.457 -0.564 ETKDGv3 6 -LPJ S3A 1.911 -0.342 -0.187 ETKDGv3 7 -LPJ FE6 -4.152 0.105 -0.243 ETKDGv3 8 -LPJ FE7 -2.588 -0.328 1.897 ETKDGv3 9 -LPJ FE8 -1.115 0.901 0.034 ETKDGv3 10 -LPJ S2B -1.945 0.457 0.680 ETKDGv3 11 -LPJ S3B -2.052 0.346 0.149 ETKDGv3 12 -LPJ S4B -2.081 0.262 -0.247 ETKDGv3 13 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LPJ acedrg 302 'dictionary generator' +LPJ 'acedrg_database' 12 'data source' +LPJ rdkit 2019.09.1 'Chemoinformatics tool' +LPJ servalcat 0.4.92 'optimization tool' +LPJ metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -287,17 +87,10 @@ LPJ S3A FE3 S4A 109.495 7.609 LPJ S3A FE4 S4A 109.495 7.609 LPJ S3A FE4 S1 109.495 7.609 LPJ S4A FE4 S1 109.495 7.609 -LPJ S2B FE6 S3B 120.001 5.0 +LPJ S2B FE6 S3B 109.495 7.609 LPJ S4B FE7 S2B 109.495 7.609 LPJ S4B FE7 S3B 109.495 7.609 LPJ S2B FE7 S3B 109.495 7.609 LPJ S1 FE8 S3B 109.495 7.609 LPJ S1 FE8 S4B 109.495 7.609 LPJ S3B FE8 S4B 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LPJ servalcat 0.4.62 'optimization tool' diff --git a/m/MGF.cif b/m/MGF.cif index bde4f83d29..94475c877a 100644 --- a/m/MGF.cif +++ b/m/MGF.cif @@ -7,203 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MGF MGF mgf NON-POLYMER 1 1 '.' +MGF MGF TRIFLUOROMAGNESATE NON-POLYMER 3 0 . data_comp_MGF -_chem_comp.id MGF -_chem_comp.name TRIFLUOROMAGNESATE -_chem_comp.type NON-POLYMER -_chem_comp.formula "F3 Mg" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -1 -_chem_comp.pdbx_initial_date 2003-04-01 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 81.300 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code MGF -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code ? -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -MGF F1 F1 F F 0 1 N N N N N N 23.488 0.965 5.415 F1 MGF 1 -MGF MG MG MG MG -1 0 N N N N N N 24.189 0.258 6.812 MG MGF 2 -MGF F2 F2 F F 0 1 N N N N N N 25.202 -0.854 6.726 F2 MGF 3 -MGF F3 F3 F F 0 1 N N N N N N 23.790 1.013 8.099 F3 MGF 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MGF F1 F F -1.00 23.301 0.962 5.128 +MGF MG MG MG -1.00 24.133 0.329 6.774 +MGF F2 F F -1.00 25.445 -1.112 6.712 +MGF F3 F F -1.00 23.685 1.166 8.478 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -MGF F1 MG SING N N 1 1.95 0.05 1.95 0.05 -MGF MG F2 SING N N 2 1.95 0.05 1.95 0.05 -MGF MG F3 SING N N 3 1.95 0.05 1.95 0.05 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -MGF SMILES ACDLabs 10.04 F[Mg-](F)F -MGF SMILES_CANONICAL CACTVS 3.341 F[Mg-](F)F -MGF SMILES CACTVS 3.341 F[Mg-](F)F -MGF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 F[Mg-](F)F -MGF SMILES "OpenEye OEToolkits" 1.5.0 F[Mg-](F)F -MGF InChI InChI 1.03 InChI=1S/3FH.Mg/h3*1H;/q;;;+2/p-3 -MGF InChIKey InChI 1.03 GJOMWUHGUQLOAC-UHFFFAOYSA-K - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -MGF "SYSTEMATIC NAME" ACDLabs 10.04 trifluoromagnesate(1-) -MGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trifluoromagnesium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -MGF 'Create component' 2003-04-01 RCSB -MGF 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -MGF F1 F 1.299 0.000 1 -MGF MG Mg 2.598 0.750 2 -MGF F2 F 0.000 0.750 3 -MGF F3 F 0.924 3.750 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -MGF F1 MG SINGLE NONE 1 -MGF MG F2 SINGLE NONE 2 -MGF MG F3 SINGLE NONE 3 - -_pdbe_chem_comp_rdkit_properties.comp_id MGF -_pdbe_chem_comp_rdkit_properties.exactmw 80.981 -_pdbe_chem_comp_rdkit_properties.amw 81.299 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 30.220 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.880 -_pdbe_chem_comp_rdkit_properties.CrippenMR 9.078 -_pdbe_chem_comp_rdkit_properties.chi0v 3.255 -_pdbe_chem_comp_rdkit_properties.chi1v 2.405 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.841 -_pdbe_chem_comp_rdkit_properties.chi1n 0.802 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.556 -_pdbe_chem_comp_rdkit_properties.kappa1 4.556 -_pdbe_chem_comp_rdkit_properties.kappa2 1.837 -_pdbe_chem_comp_rdkit_properties.kappa3 20.009 -_pdbe_chem_comp_rdkit_properties.Phi 2.093 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -MGF UniChem PDBe MGF -MGF UniChem ChEBI 49739 -MGF UniChem PubChem 447728 -MGF UniChem PubChem 5496785 -MGF UniChem Nikkaji J353.632G +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MGF F1 MG SING 1.95 0.05 1.95 0.05 +MGF MG F2 SING 1.95 0.05 1.95 0.05 +MGF MG F3 SING 1.95 0.05 1.95 0.05 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -MGF F1 1.899 -0.489 0.063 ETKDGv3 1 -MGF MG -0.001 0.000 0.015 ETKDGv3 2 -MGF F2 -0.526 1.891 -0.024 ETKDGv3 3 -MGF F3 -1.373 -1.401 -0.054 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MGF acedrg 302 'dictionary generator' +MGF 'acedrg_database' 12 'data source' +MGF rdkit 2019.09.1 'Chemoinformatics tool' +MGF servalcat 0.4.92 'optimization tool' +MGF metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -215,10 +58,3 @@ _chem_comp_angle.value_angle_esd MGF F1 MG F2 119.999 5.0 MGF F1 MG F3 120.001 5.0 MGF F2 MG F3 120.001 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MGF servalcat 0.4.62 'optimization tool' diff --git a/m/MO7.cif b/m/MO7.cif index d77fcf67b7..5f18beae3f 100644 --- a/m/MO7.cif +++ b/m/MO7.cif @@ -7,355 +7,112 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MO7 MO7 mo7 NON-POLYMER 1 1 '.' +MO7 MO7 "bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI)" NON-POLYMER 24 0 . data_comp_MO7 -_chem_comp.id MO7 -_chem_comp.name "bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI)" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo7 O24" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "HEPTAMOLYBDATE [Mo(VI)7O24]6-" -_chem_comp.pdbx_formal_charge -6 -_chem_comp.pdbx_initial_date 2003-04-15 -_chem_comp.pdbx_modified_date 2020-06-17 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 1055.566 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code MO7 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 1P0Z -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -MO7 MO1 MO1 MO MO 0 0 N N N N N N 5.045 59.111 84.953 MO1 MO7 1 -MO7 O1 O1 O O 0 1 N N N N N N 6.055 60.358 84.755 O1 MO7 2 -MO7 O2 O2 O O 0 1 N N N N N N 3.909 57.342 84.966 O2 MO7 3 -MO7 O3 O3 O O 0 1 N N N N N N 6.216 57.870 85.826 O3 MO7 4 -MO7 O4 O4 O O 0 1 N N N N N N 4.078 59.603 86.388 O4 MO7 5 -MO7 O5 O5 O O 0 1 N N N N N N 6.203 58.230 83.240 O5 MO7 6 -MO7 MO2 MO2 MO MO 0 0 N N N N N N 2.529 57.752 86.581 MO2 MO7 7 -MO7 O6 O6 O O -1 1 N N N N N N 1.571 56.426 86.644 O6 MO7 8 -MO7 O7 O7 O O 0 1 N N N N N N 4.035 57.014 87.431 O7 MO7 9 -MO7 O8 O8 O O 0 1 N N N N N N 1.931 58.758 87.896 O8 MO7 10 -MO7 MO3 MO3 MO MO 0 0 N N N N N N 5.098 55.957 86.090 MO3 MO7 11 -MO7 O9 O9 O O 0 1 N N N N N N 6.211 55.683 84.477 O9 MO7 12 -MO7 O10 O10 O O -1 1 N N N N N N 4.055 54.605 85.883 O10 MO7 13 -MO7 O11 O11 O O 0 1 N N N N N N 6.212 55.392 87.276 O11 MO7 14 -MO7 MO4 MO4 MO MO 0 0 N N N N N N 7.627 57.023 84.254 MO4 MO7 15 -MO7 O12 O12 O O 0 1 N N N N N N 8.415 58.780 84.287 O12 MO7 16 -MO7 O13 O13 O O 0 1 N N N N N N 8.626 56.472 85.593 O13 MO7 17 -MO7 O14 O14 O O -1 1 N N N N N N 8.382 56.323 82.811 O14 MO7 18 -MO7 MO5 MO5 MO MO 0 0 N N N N N N 7.584 59.800 82.887 MO5 MO7 19 -MO7 O15 O15 O O 0 1 N N N N N N 8.539 59.250 81.549 O15 MO7 20 -MO7 O16 O16 O O -1 1 N N N N N N 8.274 61.343 83.245 O16 MO7 21 -MO7 O17 O17 O O 0 1 N N N N N N 3.849 59.462 83.514 O17 MO7 22 -MO7 O18 O18 O O 0 1 N N N N N N 1.678 58.586 85.105 O18 MO7 23 -MO7 O19 O19 O O 0 1 N N N N N N 6.001 60.358 81.965 O19 MO7 24 -MO7 MO6 MO6 MO MO 0 0 N N N N N N 2.449 57.788 83.460 MO6 MO7 25 -MO7 MO7 MO7 MO MO 0 0 N N N N N N 4.910 58.850 81.623 MO7 MO7 26 -MO7 O20 O20 O O 0 1 N N N N N N 3.771 57.387 82.070 O20 MO7 27 -MO7 O21 O21 O O -1 1 N N N N N N 1.693 56.346 83.490 O21 MO7 28 -MO7 O22 O22 O O 0 1 N N N N N N 1.421 58.782 82.442 O22 MO7 29 -MO7 O23 O23 O O 0 1 N N N N N N 3.699 59.802 80.740 O23 MO7 30 -MO7 O24 O24 O O -1 1 N N N N N N 5.815 58.090 80.339 O24 MO7 31 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MO7 MO1 MO MO 0.00 5.052 58.603 84.623 +MO7 O1 O O -2.00 5.899 60.073 84.733 +MO7 O2 O O -2.00 3.997 57.280 84.787 +MO7 O3 O O -2.00 6.145 57.722 85.583 +MO7 O4 O O -2.00 4.321 59.339 85.970 +MO7 O5 O O -2.00 6.039 58.142 83.318 +MO7 MO2 MO MO 0.00 3.248 58.029 86.117 +MO7 O6 O O -2.00 2.066 56.903 86.593 +MO7 O7 O O -2.00 4.331 57.127 87.068 +MO7 O8 O O -2.00 2.733 59.067 87.361 +MO7 MO3 MO MO 0.00 5.094 56.394 85.737 +MO7 O9 O O -2.00 6.149 55.873 84.510 +MO7 O10 O O -2.00 4.168 54.983 85.538 +MO7 O11 O O -2.00 6.040 55.714 86.976 +MO7 MO4 MO MO 0.00 7.122 57.247 84.275 +MO7 O12 O O -2.00 7.981 58.709 84.395 +MO7 O13 O O -2.00 8.368 56.699 85.294 +MO7 O14 O O -2.00 7.789 56.568 82.867 +MO7 MO5 MO MO 0.00 6.898 59.605 83.439 +MO7 O15 O O -2.00 8.001 59.511 82.149 +MO7 O16 O O -2.00 7.538 61.122 83.861 +MO7 O17 O O -2.00 3.938 59.193 83.482 +MO7 O18 O O -2.00 2.139 58.609 84.966 +MO7 O19 O O -2.00 5.787 60.185 82.290 +MO7 MO6 MO MO 0.00 2.891 57.863 83.636 +MO7 MO7 MO MO 0.00 4.922 58.726 82.177 +MO7 O20 O O -2.00 3.792 57.458 82.253 +MO7 O21 O O -2.00 2.118 56.349 83.607 +MO7 O22 O O -2.00 1.658 58.651 82.771 +MO7 O23 O O -2.00 3.988 59.649 81.098 +MO7 O24 O O -2.00 5.727 57.924 80.912 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -MO7 MO1 O1 SING N N 1 1.7 0.02 1.7 0.02 -MO7 MO1 O2 SING N N 2 1.7 0.02 1.7 0.02 -MO7 MO1 O3 SING N N 3 1.7 0.02 1.7 0.02 -MO7 MO1 O4 SING N N 4 1.7 0.02 1.7 0.02 -MO7 MO1 O5 SING N N 5 1.7 0.02 1.7 0.02 -MO7 MO1 O17 SING N N 6 1.7 0.02 1.7 0.02 -MO7 O1 MO5 SING N N 7 1.7 0.02 1.7 0.02 -MO7 O2 MO2 SING N N 8 1.7 0.02 1.7 0.02 -MO7 O2 MO3 SING N N 9 1.7 0.02 1.7 0.02 -MO7 O2 MO6 SING N N 10 1.7 0.02 1.7 0.02 -MO7 O3 MO3 SING N N 11 1.7 0.02 1.7 0.02 -MO7 O3 MO4 SING N N 12 1.7 0.02 1.7 0.02 -MO7 O4 MO2 SING N N 13 1.7 0.02 1.7 0.02 -MO7 O5 MO4 SING N N 14 1.7 0.02 1.7 0.02 -MO7 O5 MO5 SING N N 15 1.7 0.02 1.7 0.02 -MO7 O5 MO7 SING N N 16 1.7 0.02 1.7 0.02 -MO7 MO2 O6 SING N N 17 1.7 0.02 1.7 0.02 -MO7 MO2 O7 SING N N 18 1.7 0.02 1.7 0.02 -MO7 MO2 O8 DOUB N N 19 1.7 0.02 1.7 0.02 -MO7 MO2 O18 SING N N 20 1.7 0.02 1.7 0.02 -MO7 O7 MO3 SING N N 21 1.7 0.02 1.7 0.02 -MO7 MO3 O9 SING N N 22 1.7 0.02 1.7 0.02 -MO7 MO3 O10 SING N N 23 1.7 0.02 1.7 0.02 -MO7 MO3 O11 DOUB N N 24 1.7 0.02 1.7 0.02 -MO7 O9 MO4 SING N N 25 1.7 0.02 1.7 0.02 -MO7 MO4 O12 SING N N 26 1.7 0.02 1.7 0.02 -MO7 MO4 O13 DOUB N N 27 1.7 0.02 1.7 0.02 -MO7 MO4 O14 SING N N 28 1.7 0.02 1.7 0.02 -MO7 O12 MO5 SING N N 29 1.7 0.02 1.7 0.02 -MO7 MO5 O15 DOUB N N 30 1.7 0.02 1.7 0.02 -MO7 MO5 O16 SING N N 31 1.7 0.02 1.7 0.02 -MO7 MO5 O19 SING N N 32 1.7 0.02 1.7 0.02 -MO7 O17 MO6 SING N N 33 1.7 0.02 1.7 0.02 -MO7 O17 MO7 SING N N 34 1.7 0.02 1.7 0.02 -MO7 O18 MO6 SING N N 35 1.7 0.02 1.7 0.02 -MO7 O19 MO7 SING N N 36 1.7 0.02 1.7 0.02 -MO7 MO6 O20 SING N N 37 1.7 0.02 1.7 0.02 -MO7 MO6 O21 SING N N 38 1.7 0.02 1.7 0.02 -MO7 MO6 O22 DOUB N N 39 1.7 0.02 1.7 0.02 -MO7 MO7 O20 SING N N 40 1.7 0.02 1.7 0.02 -MO7 MO7 O23 DOUB N N 41 1.7 0.02 1.7 0.02 -MO7 MO7 O24 SING N N 42 1.7 0.02 1.7 0.02 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -MO7 InChI InChI 1.03 InChI=1S/7Mo.24O/q;;;;;;;;;;;;;;;;;;;;;;;;;6*-1 -MO7 InChIKey InChI 1.03 CFQDGBTUZUJXQE-UHFFFAOYSA-N -MO7 SMILES_CANONICAL CACTVS 3.370 "[O-][Mo]123(=O)|O4[Mo]|5678O[Mo]9([O-])(=O)(O1)O[Mo]%10([O-])(=O)(O|5[Mo]%11([O-])(=O)(O[Mo]%12([O-])(=O)(O6)O[Mo]4([O-])(=O)(O2)[O]7%11%12)O%10)[O]389" -MO7 SMILES CACTVS 3.370 "[O-][Mo]123(=O)|O4[Mo]|5678O[Mo]9([O-])(=O)(O1)O[Mo]%10([O-])(=O)(O|5[Mo]%11([O-])(=O)(O[Mo]%12([O-])(=O)(O6)O[Mo]4([O-])(=O)(O2)[O]7%11%12)O%10)[O]389" -MO7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O-][Mo]123(=O)O[Mo]45(=O)(O16[Mo]7(=O)(O2)(O[Mo]89(=O)(O7[Mo]612(O3)O4[Mo]3(=O)(O18[Mo](=O)(O3)(O9)(O2)[O-])(O5)[O-])[O-])[O-])[O-]" -MO7 SMILES "OpenEye OEToolkits" 1.7.6 "[O-][Mo]123(=O)O[Mo]45(=O)(O16[Mo]7(=O)(O2)(O[Mo]89(=O)(O7[Mo]612(O3)O4[Mo]3(=O)(O18[Mo](=O)(O3)(O9)(O2)[O-])(O5)[O-])[O-])[O-])[O-]" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -MO7 'Create component' 2003-04-15 RCSB -MO7 'Other modification' 2014-03-27 RCSB -MO7 'Modify synonyms' 2020-06-05 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id MO7 -_pdbx_chem_comp_synonyms.name "HEPTAMOLYBDATE [Mo(VI)7O24]6-" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id MO7 -_pdbe_chem_comp_synonyms.name 'HEPTAMOLYBDATE [Mo(VI)7O24]6-' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -MO7 MO1 Mo 0.000 0.000 1 -MO7 O1 O 0.000 0.000 2 -MO7 O2 O 0.000 0.000 3 -MO7 O3 O 0.000 0.000 4 -MO7 O4 O 0.000 0.000 5 -MO7 O5 O 0.000 0.000 6 -MO7 MO2 Mo 0.000 0.000 7 -MO7 O6 O 0.000 0.000 8 -MO7 O7 O 0.000 0.000 9 -MO7 O8 O 0.000 0.000 10 -MO7 MO3 Mo 0.000 0.000 11 -MO7 O9 O 0.000 0.000 12 -MO7 O10 O 0.000 0.000 13 -MO7 O11 O 0.000 0.000 14 -MO7 MO4 Mo 0.000 0.000 15 -MO7 O12 O 0.000 0.000 16 -MO7 O13 O 0.000 0.000 17 -MO7 O14 O 0.000 0.000 18 -MO7 MO5 Mo 0.000 0.000 19 -MO7 O15 O 0.000 0.000 20 -MO7 O16 O 0.000 0.000 21 -MO7 O17 O 0.000 0.000 22 -MO7 O18 O 0.000 0.000 23 -MO7 O19 O 0.000 0.000 24 -MO7 MO6 Mo 0.000 0.000 25 -MO7 MO7 Mo 0.000 0.000 26 -MO7 O20 O 0.000 0.000 27 -MO7 O21 O 0.000 0.000 28 -MO7 O22 O 0.000 0.000 29 -MO7 O23 O 0.000 0.000 30 -MO7 O24 O 0.000 0.000 31 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -MO7 MO1 O1 SINGLE NONE 1 -MO7 MO1 O2 SINGLE NONE 2 -MO7 MO1 O3 SINGLE NONE 3 -MO7 MO1 O4 SINGLE NONE 4 -MO7 MO1 O5 SINGLE NONE 5 -MO7 MO1 O17 SINGLE NONE 6 -MO7 O1 MO5 SINGLE NONE 7 -MO7 O2 MO2 SINGLE NONE 8 -MO7 O2 MO3 SINGLE BEGINWEDGE 9 -MO7 O2 MO6 SINGLE NONE 10 -MO7 O3 MO3 SINGLE NONE 11 -MO7 O3 MO4 SINGLE NONE 12 -MO7 O4 MO2 SINGLE NONE 13 -MO7 O5 MO4 SINGLE BEGINDASH 14 -MO7 O5 MO5 SINGLE NONE 15 -MO7 O5 MO7 SINGLE NONE 16 -MO7 MO2 O6 SINGLE NONE 17 -MO7 MO2 O7 SINGLE NONE 18 -MO7 MO2 O8 SINGLE NONE 19 -MO7 MO2 O18 SINGLE NONE 20 -MO7 O7 MO3 SINGLE NONE 21 -MO7 MO3 O9 SINGLE NONE 22 -MO7 MO3 O10 SINGLE NONE 23 -MO7 MO3 O11 SINGLE NONE 24 -MO7 O9 MO4 SINGLE NONE 25 -MO7 MO4 O12 SINGLE NONE 26 -MO7 MO4 O13 SINGLE NONE 27 -MO7 MO4 O14 SINGLE NONE 28 -MO7 O12 MO5 SINGLE NONE 29 -MO7 MO5 O15 SINGLE NONE 30 -MO7 MO5 O16 SINGLE NONE 31 -MO7 MO5 O19 SINGLE NONE 32 -MO7 O17 MO6 SINGLE NONE 33 -MO7 O17 MO7 SINGLE NONE 34 -MO7 O18 MO6 SINGLE NONE 35 -MO7 O19 MO7 SINGLE NONE 36 -MO7 MO6 O20 SINGLE NONE 37 -MO7 MO6 O21 SINGLE NONE 38 -MO7 MO6 O22 SINGLE NONE 39 -MO7 MO7 O20 SINGLE NONE 40 -MO7 MO7 O23 SINGLE NONE 41 -MO7 MO7 O24 SINGLE NONE 42 - -_pdbe_chem_comp_substructure.comp_id MO7 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'O1[Mo-3]23O[Mo-2]45O[Mo-3]67O[Mo-3]89O[Mo-2]%10%11O[Mo-3]1%12[O+3]2[Mo-6](O%10)(O4)([O+3]86)([O@+8]9%12%11)[O@+8]375' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/7Mo.12O/q-6;4*-3;2*-2;;;;;;;;;2*+3;2*+8' -_pdbe_chem_comp_substructure.substructure_inchikeys HMHANZYRXOWVGG-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -MO7 MO1 S1 1 -MO7 O1 S1 1 -MO7 O2 S1 1 -MO7 O3 S1 1 -MO7 O4 S1 1 -MO7 O5 S1 1 -MO7 MO2 S1 1 -MO7 O7 S1 1 -MO7 MO3 S1 1 -MO7 O9 S1 1 -MO7 MO4 S1 1 -MO7 O12 S1 1 -MO7 MO5 S1 1 -MO7 O17 S1 1 -MO7 O18 S1 1 -MO7 O19 S1 1 -MO7 MO6 S1 1 -MO7 MO7 S1 1 -MO7 O20 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id MO7 -_pdbe_chem_comp_rdkit_properties.exactmw 1069.219 -_pdbe_chem_comp_rdkit_properties.amw 1055.556 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 24 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 14 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 31 -_pdbe_chem_comp_rdkit_properties.NumAtoms 31 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 31 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 12 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 12 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 12 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 166.941 -_pdbe_chem_comp_rdkit_properties.tpsa 337.000 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -8.685 -_pdbe_chem_comp_rdkit_properties.CrippenMR 17.139 -_pdbe_chem_comp_rdkit_properties.chi0v 26.705 -_pdbe_chem_comp_rdkit_properties.chi1v 41.413 -_pdbe_chem_comp_rdkit_properties.chi2v 252.778 -_pdbe_chem_comp_rdkit_properties.chi3v 252.778 -_pdbe_chem_comp_rdkit_properties.chi4v 555.997 -_pdbe_chem_comp_rdkit_properties.chi0n 12.656 -_pdbe_chem_comp_rdkit_properties.chi1n 7.000 -_pdbe_chem_comp_rdkit_properties.chi2n 7.222 -_pdbe_chem_comp_rdkit_properties.chi3n 7.222 -_pdbe_chem_comp_rdkit_properties.chi4n 8.861 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.538 -_pdbe_chem_comp_rdkit_properties.kappa1 18.734 -_pdbe_chem_comp_rdkit_properties.kappa2 1.962 -_pdbe_chem_comp_rdkit_properties.kappa3 0.480 -_pdbe_chem_comp_rdkit_properties.Phi 1.185 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MO7 MO1 O1 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O2 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O3 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O4 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O5 SING 1.7 0.02 1.7 0.02 +MO7 MO1 O17 SING 1.7 0.02 1.7 0.02 +MO7 O1 MO5 SING 1.7 0.02 1.7 0.02 +MO7 O2 MO2 SING 1.7 0.02 1.7 0.02 +MO7 O2 MO3 SING 1.7 0.02 1.7 0.02 +MO7 O2 MO6 SING 1.7 0.02 1.7 0.02 +MO7 O3 MO3 SING 1.7 0.02 1.7 0.02 +MO7 O3 MO4 SING 1.7 0.02 1.7 0.02 +MO7 O4 MO2 SING 1.7 0.02 1.7 0.02 +MO7 O5 MO4 SING 1.7 0.02 1.7 0.02 +MO7 O5 MO5 SING 1.7 0.02 1.7 0.02 +MO7 O5 MO7 SING 1.7 0.02 1.7 0.02 +MO7 MO2 O6 SING 1.7 0.02 1.7 0.02 +MO7 MO2 O7 SING 1.7 0.02 1.7 0.02 +MO7 MO2 O8 DOUB 1.7 0.02 1.7 0.02 +MO7 MO2 O18 SING 1.7 0.02 1.7 0.02 +MO7 O7 MO3 SING 1.7 0.02 1.7 0.02 +MO7 MO3 O9 SING 1.7 0.02 1.7 0.02 +MO7 MO3 O10 SING 1.7 0.02 1.7 0.02 +MO7 MO3 O11 DOUB 1.7 0.02 1.7 0.02 +MO7 O9 MO4 SING 1.7 0.02 1.7 0.02 +MO7 MO4 O12 SING 1.7 0.02 1.7 0.02 +MO7 MO4 O13 DOUB 1.7 0.02 1.7 0.02 +MO7 MO4 O14 SING 1.7 0.02 1.7 0.02 +MO7 O12 MO5 SING 1.7 0.02 1.7 0.02 +MO7 MO5 O15 DOUB 1.7 0.02 1.7 0.02 +MO7 MO5 O16 SING 1.7 0.02 1.7 0.02 +MO7 MO5 O19 SING 1.7 0.02 1.7 0.02 +MO7 O17 MO6 SING 1.7 0.02 1.7 0.02 +MO7 O17 MO7 SING 1.7 0.02 1.7 0.02 +MO7 O18 MO6 SING 1.7 0.02 1.7 0.02 +MO7 O19 MO7 SING 1.7 0.02 1.7 0.02 +MO7 MO6 O20 SING 1.7 0.02 1.7 0.02 +MO7 MO6 O21 SING 1.7 0.02 1.7 0.02 +MO7 MO6 O22 DOUB 1.7 0.02 1.7 0.02 +MO7 MO7 O20 SING 1.7 0.02 1.7 0.02 +MO7 MO7 O23 DOUB 1.7 0.02 1.7 0.02 +MO7 MO7 O24 SING 1.7 0.02 1.7 0.02 loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -MO7 UniChem PDBe MO7 -MO7 UniChem PubChem 516863 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MO7 acedrg 302 'dictionary generator' +MO7 'acedrg_database' 12 'data source' +MO7 rdkit 2019.09.1 'Chemoinformatics tool' +MO7 servalcat 0.4.92 'optimization tool' +MO7 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -364,115 +121,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MO7 O17 MO1 O2 90.0 5.0 -MO7 O17 MO1 O4 90.0 5.0 -MO7 O17 MO1 O5 90.0 5.0 -MO7 O17 MO1 O1 90.0 5.0 -MO7 O17 MO1 O3 180.0 5.0 -MO7 O2 MO1 O4 90.0 5.0 -MO7 O2 MO1 O5 90.0 5.0 -MO7 O2 MO1 O1 180.0 5.0 -MO7 O2 MO1 O3 90.0 5.0 -MO7 O4 MO1 O5 180.0 5.0 -MO7 O4 MO1 O1 90.0 5.0 -MO7 O4 MO1 O3 90.0 5.0 -MO7 O5 MO1 O1 90.0 5.0 -MO7 O5 MO1 O3 90.0 5.0 -MO7 O1 MO1 O3 90.0 5.0 -MO7 O2 MO2 O4 90.0 5.0 -MO7 O2 MO2 O6 90.0 5.0 -MO7 O2 MO2 O7 90.0 5.0 -MO7 O2 MO2 O18 90.0 5.0 -MO7 O2 MO2 O8 180.0 5.0 -MO7 O4 MO2 O6 180.0 5.0 -MO7 O4 MO2 O7 90.0 5.0 -MO7 O4 MO2 O18 90.0 5.0 -MO7 O4 MO2 O8 90.0 5.0 -MO7 O6 MO2 O7 90.0 5.0 -MO7 O6 MO2 O18 90.0 5.0 -MO7 O6 MO2 O8 90.0 5.0 -MO7 O7 MO2 O18 180.0 5.0 -MO7 O7 MO2 O8 90.0 5.0 -MO7 O18 MO2 O8 90.0 5.0 -MO7 O2 MO3 O7 90.0 5.0 -MO7 O2 MO3 O9 90.0 5.0 -MO7 O2 MO3 O10 90.0 5.0 -MO7 O2 MO3 O3 90.0 5.0 -MO7 O2 MO3 O11 180.0 5.0 -MO7 O7 MO3 O9 180.0 5.0 -MO7 O7 MO3 O10 90.0 5.0 -MO7 O7 MO3 O3 90.0 5.0 -MO7 O7 MO3 O11 90.0 5.0 -MO7 O9 MO3 O10 90.0 5.0 -MO7 O9 MO3 O3 90.0 5.0 -MO7 O9 MO3 O11 90.0 5.0 -MO7 O10 MO3 O3 180.0 5.0 -MO7 O10 MO3 O11 90.0 5.0 -MO7 O3 MO3 O11 90.0 5.0 -MO7 O14 MO4 O5 90.0 5.0 -MO7 O14 MO4 O9 90.0 5.0 -MO7 O14 MO4 O3 180.0 5.0 -MO7 O14 MO4 O12 90.0 5.0 -MO7 O14 MO4 O13 90.0 5.0 -MO7 O5 MO4 O9 90.0 5.0 -MO7 O5 MO4 O3 90.0 5.0 -MO7 O5 MO4 O12 90.0 5.0 -MO7 O5 MO4 O13 180.0 5.0 -MO7 O9 MO4 O3 90.0 5.0 -MO7 O9 MO4 O12 180.0 5.0 -MO7 O9 MO4 O13 90.0 5.0 -MO7 O3 MO4 O12 90.0 5.0 -MO7 O3 MO4 O13 90.0 5.0 -MO7 O12 MO4 O13 90.0 5.0 -MO7 O19 MO5 O15 90.0 5.0 -MO7 O19 MO5 O5 90.0 5.0 -MO7 O19 MO5 O16 90.0 5.0 -MO7 O19 MO5 O1 90.0 5.0 -MO7 O19 MO5 O12 180.0 5.0 -MO7 O15 MO5 O5 90.0 5.0 -MO7 O15 MO5 O16 90.0 5.0 -MO7 O15 MO5 O1 180.0 5.0 -MO7 O15 MO5 O12 90.0 5.0 -MO7 O5 MO5 O16 180.0 5.0 -MO7 O5 MO5 O1 90.0 5.0 -MO7 O5 MO5 O12 90.0 5.0 -MO7 O16 MO5 O1 90.0 5.0 -MO7 O16 MO5 O12 90.0 5.0 -MO7 O1 MO5 O12 90.0 5.0 -MO7 O20 MO6 O17 90.0 5.0 -MO7 O20 MO6 O22 90.0 5.0 -MO7 O20 MO6 O2 90.0 5.0 -MO7 O20 MO6 O18 180.0 5.0 -MO7 O20 MO6 O21 90.0 5.0 -MO7 O17 MO6 O22 90.0 5.0 -MO7 O17 MO6 O2 90.0 5.0 -MO7 O17 MO6 O18 90.0 5.0 -MO7 O17 MO6 O21 180.0 5.0 -MO7 O22 MO6 O2 180.0 5.0 -MO7 O22 MO6 O18 90.0 5.0 -MO7 O22 MO6 O21 90.0 5.0 -MO7 O2 MO6 O18 90.0 5.0 -MO7 O2 MO6 O21 90.0 5.0 -MO7 O18 MO6 O21 90.0 5.0 -MO7 O19 MO7 O23 90.0 5.0 -MO7 O19 MO7 O20 180.0 5.0 -MO7 O19 MO7 O24 90.0 5.0 -MO7 O19 MO7 O17 90.0 5.0 -MO7 O19 MO7 O5 90.0 5.0 -MO7 O23 MO7 O20 90.0 5.0 -MO7 O23 MO7 O24 90.0 5.0 -MO7 O23 MO7 O17 90.0 5.0 -MO7 O23 MO7 O5 180.0 5.0 -MO7 O20 MO7 O24 90.0 5.0 -MO7 O20 MO7 O17 90.0 5.0 -MO7 O20 MO7 O5 90.0 5.0 -MO7 O24 MO7 O17 180.0 5.0 -MO7 O24 MO7 O5 90.0 5.0 -MO7 O17 MO7 O5 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MO7 servalcat 0.4.62 'optimization tool' +MO7 O17 MO1 O2 89.152 11.006 +MO7 O17 MO1 O4 89.152 11.006 +MO7 O17 MO1 O5 89.152 11.006 +MO7 O17 MO1 O1 89.152 11.006 +MO7 O17 MO1 O3 159.812 8.704 +MO7 O2 MO1 O4 89.152 11.006 +MO7 O2 MO1 O5 89.152 11.006 +MO7 O2 MO1 O1 159.743 8.538 +MO7 O2 MO1 O3 89.152 11.006 +MO7 O4 MO1 O5 159.743 8.538 +MO7 O4 MO1 O1 89.152 11.006 +MO7 O4 MO1 O3 89.152 11.006 +MO7 O5 MO1 O1 89.152 11.006 +MO7 O5 MO1 O3 89.152 11.006 +MO7 O1 MO1 O3 89.152 11.006 +MO7 O2 MO2 O4 89.155 11.003 +MO7 O2 MO2 O6 89.155 11.003 +MO7 O2 MO2 O7 89.155 11.003 +MO7 O2 MO2 O18 89.155 11.003 +MO7 O2 MO2 O8 159.698 8.415 +MO7 O4 MO2 O6 159.698 8.415 +MO7 O4 MO2 O7 89.155 11.003 +MO7 O4 MO2 O18 89.155 11.003 +MO7 O4 MO2 O8 89.155 11.003 +MO7 O6 MO2 O7 89.155 11.003 +MO7 O6 MO2 O18 89.155 11.003 +MO7 O6 MO2 O8 89.155 11.003 +MO7 O7 MO2 O18 159.698 8.415 +MO7 O7 MO2 O8 89.155 11.003 +MO7 O18 MO2 O8 89.155 11.003 +MO7 O2 MO3 O7 89.153 11.027 +MO7 O2 MO3 O9 89.153 11.027 +MO7 O2 MO3 O10 89.153 11.027 +MO7 O2 MO3 O3 89.153 11.027 +MO7 O2 MO3 O11 159.742 8.648 +MO7 O7 MO3 O9 159.742 8.648 +MO7 O7 MO3 O10 89.153 11.027 +MO7 O7 MO3 O3 89.153 11.027 +MO7 O7 MO3 O11 89.153 11.027 +MO7 O9 MO3 O10 89.153 11.027 +MO7 O9 MO3 O3 89.153 11.027 +MO7 O9 MO3 O11 89.153 11.027 +MO7 O10 MO3 O3 159.742 8.648 +MO7 O10 MO3 O11 89.153 11.027 +MO7 O3 MO3 O11 89.153 11.027 +MO7 O14 MO4 O5 89.155 11.017 +MO7 O14 MO4 O9 89.155 11.017 +MO7 O14 MO4 O3 159.72 8.555 +MO7 O14 MO4 O12 89.155 11.017 +MO7 O14 MO4 O13 89.155 11.017 +MO7 O5 MO4 O9 89.155 11.017 +MO7 O5 MO4 O3 89.155 11.017 +MO7 O5 MO4 O12 89.155 11.017 +MO7 O5 MO4 O13 159.662 8.414 +MO7 O9 MO4 O3 89.155 11.017 +MO7 O9 MO4 O12 159.662 8.414 +MO7 O9 MO4 O13 89.155 11.017 +MO7 O3 MO4 O12 89.155 11.017 +MO7 O3 MO4 O13 89.155 11.017 +MO7 O12 MO4 O13 89.155 11.017 +MO7 O19 MO5 O15 89.151 11.055 +MO7 O19 MO5 O5 89.151 11.055 +MO7 O19 MO5 O16 89.151 11.055 +MO7 O19 MO5 O1 89.151 11.055 +MO7 O19 MO5 O12 159.679 8.637 +MO7 O15 MO5 O5 89.151 11.055 +MO7 O15 MO5 O16 89.151 11.055 +MO7 O15 MO5 O1 159.679 8.637 +MO7 O15 MO5 O12 89.151 11.055 +MO7 O5 MO5 O16 159.679 8.637 +MO7 O5 MO5 O1 89.151 11.055 +MO7 O5 MO5 O12 89.151 11.055 +MO7 O16 MO5 O1 89.151 11.055 +MO7 O16 MO5 O12 89.151 11.055 +MO7 O1 MO5 O12 89.151 11.055 +MO7 O20 MO6 O17 89.152 11.036 +MO7 O20 MO6 O22 89.152 11.036 +MO7 O20 MO6 O2 89.152 11.036 +MO7 O20 MO6 O18 159.782 8.775 +MO7 O20 MO6 O21 89.152 11.036 +MO7 O17 MO6 O22 89.152 11.036 +MO7 O17 MO6 O2 89.152 11.036 +MO7 O17 MO6 O18 89.152 11.036 +MO7 O17 MO6 O21 159.782 8.775 +MO7 O22 MO6 O2 159.782 8.775 +MO7 O22 MO6 O18 89.152 11.036 +MO7 O22 MO6 O21 89.152 11.036 +MO7 O2 MO6 O18 89.152 11.036 +MO7 O2 MO6 O21 89.152 11.036 +MO7 O18 MO6 O21 89.152 11.036 +MO7 O19 MO7 O23 89.154 11.031 +MO7 O19 MO7 O20 159.673 8.501 +MO7 O19 MO7 O24 89.154 11.031 +MO7 O19 MO7 O17 89.154 11.031 +MO7 O19 MO7 O5 89.154 11.031 +MO7 O23 MO7 O20 89.154 11.031 +MO7 O23 MO7 O24 89.154 11.031 +MO7 O23 MO7 O17 89.154 11.031 +MO7 O23 MO7 O5 159.673 8.501 +MO7 O20 MO7 O24 89.154 11.031 +MO7 O20 MO7 O17 89.154 11.031 +MO7 O20 MO7 O5 89.154 11.031 +MO7 O24 MO7 O17 159.673 8.501 +MO7 O24 MO7 O5 89.154 11.031 +MO7 O17 MO7 O5 89.154 11.031 diff --git a/m/MOO.cif b/m/MOO.cif index eac505bf9f..d50469f2f3 100644 --- a/m/MOO.cif +++ b/m/MOO.cif @@ -7,244 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MOO MOO moo NON-POLYMER 1 1 '.' +MOO MOO "MOLYBDATE ION" NON-POLYMER 4 0 . data_comp_MOO -_chem_comp.id MOO -_chem_comp.name "MOLYBDATE ION" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo O4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms MOLYBDATE -_chem_comp.pdbx_formal_charge -2 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2021-03-01 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 159.938 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code MOO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 1AMF -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -MOO MO MO MO MO 0 0 N N N N N N 34.327 35.344 29.539 MO MOO 1 -MOO O1 O1 O O 0 1 N N N N N N 33.586 34.309 30.657 O1 MOO 2 -MOO O2 O2 O O 0 1 N N N N N N 35.790 35.950 30.202 O2 MOO 3 -MOO O3 O3 O O -1 1 N N N N N N 33.430 36.745 29.197 O3 MOO 4 -MOO O4 O4 O O -1 1 N N N N N N 34.664 34.442 28.120 O4 MOO 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MOO MO MO MO 0.00 34.339 35.352 29.542 +MOO O1 O O -2.00 33.499 34.324 30.683 +MOO O2 O O -2.00 35.837 35.911 30.254 +MOO O3 O O -2.00 33.332 36.727 29.145 +MOO O4 O O -2.00 34.688 34.444 28.087 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -MOO MO O1 DOUB N N 1 1.75 0.03 1.75 0.03 -MOO MO O2 DOUB N N 2 1.75 0.03 1.75 0.03 -MOO MO O3 SING N N 3 1.75 0.03 1.75 0.03 -MOO MO O4 SING N N 4 1.75 0.03 1.75 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -MOO SMILES ACDLabs 10.04 "[O-][Mo]([O-])(=O)=O" -MOO SMILES_CANONICAL CACTVS 3.341 "[O-][Mo]([O-])(=O)=O" -MOO SMILES CACTVS 3.341 "[O-][Mo]([O-])(=O)=O" -MOO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][Mo](=O)(=O)[O-]" -MOO SMILES "OpenEye OEToolkits" 1.5.0 "[O-][Mo](=O)(=O)[O-]" -MOO InChI InChI 1.03 InChI=1S/Mo.4O/q;;;2*-1 -MOO InChIKey InChI 1.03 MEFBJEMVZONFCJ-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -MOO "SYSTEMATIC NAME" ACDLabs 10.04 dioxido(dioxo)molybdenum -MOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxido-dioxo-molybdenum - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -MOO 'Create component' 1999-07-08 RCSB -MOO 'Modify descriptor' 2011-06-04 RCSB -MOO 'Modify synonyms' 2021-03-01 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id MOO -_pdbx_chem_comp_synonyms.name MOLYBDATE -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_drugbank_details.comp_id MOO -_pdbe_chem_comp_drugbank_details.drugbank_id DB15878 -_pdbe_chem_comp_drugbank_details.type 'small molecule' -_pdbe_chem_comp_drugbank_details.name Molybdate -_pdbe_chem_comp_drugbank_details.description ? -_pdbe_chem_comp_drugbank_details.cas_number 14259-85-9 -_pdbe_chem_comp_drugbank_details.mechanism_of_action ? - -loop_ -_pdbe_chem_comp_synonyms.comp_id -_pdbe_chem_comp_synonyms.name -_pdbe_chem_comp_synonyms.provenance -_pdbe_chem_comp_synonyms.type -MOO MOLYBDATE wwPDB ? -MOO Molybdate DrugBank ? -MOO 'Molybdate ion' DrugBank ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -MOO MO Mo 4.299 0.000 1 -MOO O1 O 5.598 0.750 2 -MOO O2 O 3.000 -0.750 3 -MOO O3 O 3.549 1.299 4 -MOO O4 O 5.049 -1.299 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -MOO MO O1 DOUBLE NONE 1 -MOO MO O2 DOUBLE NONE 2 -MOO MO O3 SINGLE NONE 3 -MOO MO O4 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id MOO -_pdbe_chem_comp_rdkit_properties.exactmw 161.886 -_pdbe_chem_comp_rdkit_properties.amw 159.936 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 31.771 -_pdbe_chem_comp_rdkit_properties.tpsa 80.260 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.618 -_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 -_pdbe_chem_comp_rdkit_properties.chi0v 4.048 -_pdbe_chem_comp_rdkit_properties.chi1v 3.944 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.041 -_pdbe_chem_comp_rdkit_properties.chi1n 0.667 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.208 -_pdbe_chem_comp_rdkit_properties.kappa1 5.208 -_pdbe_chem_comp_rdkit_properties.kappa2 1.124 -_pdbe_chem_comp_rdkit_properties.kappa3 472.935 -_pdbe_chem_comp_rdkit_properties.Phi 1.171 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -MOO UniChem DrugBank DB15878 -MOO UniChem PDBe MOO -MOO UniChem ChEBI 36264 -MOO UniChem fdasrs O0L10E6352 -MOO UniChem PubChem 24621 -MOO UniChem ACTor 14259-85-9 -MOO UniChem MetaboLights MTBLC36264 -MOO UniChem BRENDA 228504 -MOO UniChem BRENDA 2413 -MOO UniChem BRENDA 32295 -MOO UniChem BRENDA 49215 -MOO UniChem BRENDA 509 -MOO UniChem Rhea 36264 -MOO UniChem rxnorm 'MOLYBDATE ION' -MOO UniChem 'Probes And Drugs' PD143852 -MOO UniChem BindingDb 50159781 -MOO UniChem ACTor 11116-47-5 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MOO MO O1 DOUB 1.75 0.03 1.75 0.03 +MOO MO O2 DOUB 1.75 0.03 1.75 0.03 +MOO MO O3 SING 1.75 0.03 1.75 0.03 +MOO MO O4 SING 1.75 0.03 1.75 0.03 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -MOO MO -0.000 0.050 0.002 ETKDGv3 1 -MOO O1 -0.219 1.048 1.504 ETKDGv3 2 -MOO O2 0.210 1.149 -1.430 ETKDGv3 3 -MOO O3 -1.639 -1.122 -0.278 ETKDGv3 4 -MOO O4 1.648 -1.125 0.202 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MOO acedrg 302 'dictionary generator' +MOO 'acedrg_database' 12 'data source' +MOO rdkit 2019.09.1 'Chemoinformatics tool' +MOO servalcat 0.4.92 'optimization tool' +MOO metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -259,10 +63,3 @@ MOO O1 MO O4 109.391 4.192 MOO O2 MO O3 109.391 4.192 MOO O2 MO O4 109.391 4.192 MOO O3 MO O4 109.391 4.192 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MOO servalcat 0.4.62 'optimization tool' diff --git a/m/MSK.cif b/m/MSK.cif index 06eb073bd1..5303dbbcdc 100644 --- a/m/MSK.cif +++ b/m/MSK.cif @@ -7,234 +7,57 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MSK MSK msk NON-POLYMER 1 1 '.' +MSK MSK "Broken Fe4S4 cluster" NON-POLYMER 4 0 . data_comp_MSK -_chem_comp.id MSK -_chem_comp.name "Broken Fe4S4 cluster" -_chem_comp.type non-polymer -_chem_comp.formula "Fe4 S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 2 -_chem_comp.pdbx_initial_date 2019-10-22 -_chem_comp.pdbx_modified_date 2020-11-13 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 351.640 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code MSK -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 6T7J -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -MSK S1 S1 S S 1 1 N N N N N N 19.630 27.445 11.461 S1 MSK 1 -MSK S3 S2 S S 0 1 N N N N N N 16.444 26.151 11.947 S3 MSK 2 -MSK S4 S3 S S 1 1 N N N N N N 18.454 26.724 14.669 S4 MSK 3 -MSK S5 S4 S S 0 1 N N N N N N 19.140 24.391 12.218 S5 MSK 4 -MSK FE1 FE1 FE FE 0 0 N N N N N N 18.691 26.741 9.530 FE1 MSK 5 -MSK FE2 FE2 FE FE 0 0 N N N N N N 19.972 26.017 13.266 FE2 MSK 6 -MSK FE3 FE3 FE FE 0 0 N N N N N N 17.418 25.102 13.651 FE3 MSK 7 -MSK FE4 FE4 FE FE 0 0 N N N N N N 17.831 27.650 12.831 FE4 MSK 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +MSK S1 S S -2.00 19.568 27.528 11.337 +MSK S3 S S -2.00 16.521 26.481 12.006 +MSK S4 S S -2.00 18.348 26.638 14.939 +MSK S5 S S -2.00 19.247 23.999 12.478 +MSK FE1 FE FE 0.00 18.570 26.573 9.473 +MSK FE2 FE FE 0.00 19.671 26.138 13.140 +MSK FE3 FE FE 0.00 17.530 25.098 13.499 +MSK FE4 FE FE 0.00 18.105 27.934 13.028 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -MSK FE1 S1 SING N N 1 2.33 0.1 2.33 0.1 -MSK S1 FE4 SING N N 2 2.33 0.1 2.33 0.1 -MSK S1 FE2 SING N N 3 2.27 0.04 2.27 0.04 -MSK S3 FE4 SING N N 4 2.33 0.1 2.33 0.1 -MSK S3 FE3 SING N N 5 2.28 0.04 2.28 0.04 -MSK S5 FE2 SING N N 6 2.28 0.04 2.28 0.04 -MSK S5 FE3 SING N N 7 2.28 0.04 2.28 0.04 -MSK FE4 S4 SING N N 8 2.33 0.1 2.33 0.1 -MSK FE2 S4 SING N N 9 2.28 0.04 2.28 0.04 -MSK FE3 S4 SING N N 10 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -MSK InChI InChI 1.03 InChI=1S/4Fe.4S/q;;;;;;2*+1 -MSK InChIKey InChI 1.03 BEJQIPSIAWWLMO-UHFFFAOYSA-N -MSK SMILES_CANONICAL CACTVS 3.385 "[Fe][S+]1[Fe]2S[Fe]3S[Fe]1[S+]23" -MSK SMILES CACTVS 3.385 "[Fe][S+]1[Fe]2S[Fe]3S[Fe]1[S+]23" -MSK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S+]2[Fe]1[S+]3[Fe] -MSK SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S+]2[Fe]1[S+]3[Fe] - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -MSK 'Create component' 2019-10-22 PDBE -MSK 'Initial release' 2020-11-18 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -MSK S1 S -0.907 1.329 1 -MSK S3 S -0.902 -1.671 2 -MSK S4 S 0.596 -0.168 3 -MSK S5 S 2.098 -1.666 4 -MSK FE1 Fe -2.675 4.180 5 -MSK FE2 Fe 2.096 -0.166 6 -MSK FE3 Fe 0.598 -1.668 7 -MSK FE4 Fe -0.904 -0.171 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -MSK S1 FE1 SINGLE BEGINDASH 1 -MSK S1 FE4 SINGLE NONE 2 -MSK S1 FE2 SINGLE NONE 3 -MSK S3 FE4 SINGLE NONE 4 -MSK S3 FE3 SINGLE NONE 5 -MSK S5 FE2 SINGLE NONE 6 -MSK S5 FE3 SINGLE NONE 7 -MSK S4 FE4 SINGLE BEGINDASH 8 -MSK FE2 S4 SINGLE NONE 9 -MSK FE3 S4 SINGLE NONE 10 - -_pdbe_chem_comp_substructure.comp_id MSK -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2S[Fe]3[SH+][Fe]1[S+]23' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.HS.3S/h;;;1H;;;/q;;;+1;;;+1' -_pdbe_chem_comp_substructure.substructure_inchikeys BEJVGVBWCUBJGO-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -MSK S1 S1 1 -MSK S3 S1 1 -MSK S4 S1 1 -MSK S5 S1 1 -MSK FE2 S1 1 -MSK FE3 S1 1 -MSK FE4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id MSK -_pdbe_chem_comp_rdkit_properties.exactmw 351.627 -_pdbe_chem_comp_rdkit_properties.amw 351.648 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 74.268 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.282 -_pdbe_chem_comp_rdkit_properties.CrippenMR 29.912 -_pdbe_chem_comp_rdkit_properties.chi0v 10.730 -_pdbe_chem_comp_rdkit_properties.chi1v 17.854 -_pdbe_chem_comp_rdkit_properties.chi2v 89.250 -_pdbe_chem_comp_rdkit_properties.chi3v 89.250 -_pdbe_chem_comp_rdkit_properties.chi4v 149.530 -_pdbe_chem_comp_rdkit_properties.chi0n 3.047 -_pdbe_chem_comp_rdkit_properties.chi1n 1.443 -_pdbe_chem_comp_rdkit_properties.chi2n 0.583 -_pdbe_chem_comp_rdkit_properties.chi3n 0.583 -_pdbe_chem_comp_rdkit_properties.chi4n 0.326 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.478 -_pdbe_chem_comp_rdkit_properties.kappa1 6.937 -_pdbe_chem_comp_rdkit_properties.kappa2 2.245 -_pdbe_chem_comp_rdkit_properties.kappa3 0.688 -_pdbe_chem_comp_rdkit_properties.Phi 1.946 - -_pdbe_chem_comp_external_mappings.comp_id MSK -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id MSK +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +MSK FE1 S1 SING 2.32 0.08 2.32 0.08 +MSK S1 FE4 SING 2.33 0.1 2.33 0.1 +MSK S1 FE2 SING 2.27 0.04 2.27 0.04 +MSK S3 FE4 SING 2.33 0.1 2.33 0.1 +MSK S3 FE3 SING 2.28 0.04 2.28 0.04 +MSK S5 FE2 SING 2.28 0.04 2.28 0.04 +MSK S5 FE3 SING 2.28 0.04 2.28 0.04 +MSK FE4 S4 SING 2.33 0.1 2.33 0.1 +MSK FE2 S4 SING 2.28 0.04 2.28 0.04 +MSK FE3 S4 SING 2.27 0.04 2.27 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -MSK S1 0.661 -1.179 0.996 ETKDGv3 1 -MSK S3 -0.286 0.982 1.407 ETKDGv3 2 -MSK S4 -0.687 0.250 -0.743 ETKDGv3 3 -MSK S5 -0.700 -1.411 0.297 ETKDGv3 4 -MSK FE1 2.569 -0.399 0.108 ETKDGv3 5 -MSK FE2 0.059 -0.662 -1.524 ETKDGv3 6 -MSK FE3 -2.075 0.834 -0.891 ETKDGv3 7 -MSK FE4 0.459 1.585 -0.088 ETKDGv3 8 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +MSK acedrg 302 'dictionary generator' +MSK 'acedrg_database' 12 'data source' +MSK rdkit 2019.09.1 'Chemoinformatics tool' +MSK servalcat 0.4.92 'optimization tool' +MSK metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -252,10 +75,3 @@ MSK S4 FE3 S3 109.495 7.609 MSK S1 FE4 S4 119.999 5.0 MSK S1 FE4 S3 90.0 5.0 MSK S4 FE4 S3 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MSK servalcat 0.4.62 'optimization tool' diff --git a/n/NFS.cif b/n/NFS.cif index 6f2365df69..cb87b23010 100644 --- a/n/NFS.cif +++ b/n/NFS.cif @@ -7,254 +7,63 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFS NFS nfs NON-POLYMER 1 1 '.' +NFS NFS "FE(4)-NI(1)-S(5) CLUSTER" NON-POLYMER 5 0 . data_comp_NFS -_chem_comp.id NFS -_chem_comp.name "FE(4)-NI(1)-S(5) CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 Ni S5" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2001-07-31 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 442.398 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code NFS -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code ? -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -NFS NI1 NI1 NI NI 0 0 N N N N N N 55.027 12.483 47.357 NI1 NFS 1 -NFS FE1 FE1 FE FE 0 0 N N N N N N 53.526 13.832 49.327 FE1 NFS 2 -NFS FE2 FE2 FE FE 0 0 N N N N N N 54.683 10.303 50.281 FE2 NFS 3 -NFS FE3 FE3 FE FE 0 0 N N N N N N 54.626 9.610 47.622 FE3 NFS 4 -NFS FE4 FE4 FE FE 0 0 N N N N N N 52.511 10.734 48.695 FE4 NFS 5 -NFS S1 S1 S S 0 1 N N N N N N 53.012 11.955 50.511 S1 NFS 6 -NFS S2 S2 S S 0 1 N N N N N N 53.619 14.318 47.007 S2 NFS 7 -NFS S3 S3 S S 0 1 N N N N N N 53.404 11.087 46.528 S3 NFS 8 -NFS S4 S4 S S 0 1 N N N N N N 53.370 8.581 49.341 S4 NFS 9 -NFS S5 S5 S S 0 1 N N N N N N 56.161 10.821 48.580 S5 NFS 10 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +NFS NI1 NI NI 0.00 54.940 12.508 47.624 +NFS FE1 FE FE 0.00 53.995 14.002 49.177 +NFS FE2 FE FE 0.00 54.585 10.363 49.989 +NFS FE3 FE FE 0.00 54.594 9.422 47.594 +NFS FE4 FE FE 0.00 52.595 10.592 48.708 +NFS S1 S S -2.00 53.189 12.129 50.284 +NFS S2 S S -2.00 53.775 14.177 46.873 +NFS S3 S S -2.00 53.488 11.184 46.695 +NFS S4 S S -2.00 53.384 8.550 49.306 +NFS S5 S S -2.00 56.140 10.870 48.400 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -NFS NI1 S2 SING N N 1 2.17 0.02 2.17 0.02 -NFS NI1 S3 SING N N 2 2.17 0.02 2.17 0.02 -NFS NI1 S5 SING N N 3 2.17 0.02 2.17 0.02 -NFS FE1 S1 SING N N 4 2.33 0.04 2.33 0.04 -NFS FE1 S2 SING N N 5 2.33 0.04 2.33 0.04 -NFS FE2 S1 SING N N 6 2.28 0.04 2.28 0.04 -NFS FE2 S4 SING N N 7 2.28 0.04 2.28 0.04 -NFS FE2 S5 SING N N 8 2.27 0.04 2.27 0.04 -NFS FE3 S3 SING N N 9 2.28 0.04 2.28 0.04 -NFS FE3 S4 SING N N 10 2.27 0.04 2.27 0.04 -NFS FE3 S5 SING N N 11 2.27 0.04 2.27 0.04 -NFS FE4 S1 SING N N 12 2.27 0.04 2.27 0.04 -NFS FE4 S3 SING N N 13 2.28 0.04 2.28 0.04 -NFS FE4 S4 SING N N 14 2.28 0.04 2.28 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -NFS InChI InChI 1.06 InChI=1S/4Fe.Ni.5S -NFS InChIKey InChI 1.06 DHBVHUGSWMHFLY-UHFFFAOYSA-N -NFS SMILES_CANONICAL CACTVS 3.385 "[Ni]S[Fe]S[Fe]1S[Fe]S[Fe]S1" -NFS SMILES CACTVS 3.385 "[Ni]S[Fe]S[Fe]1S[Fe]S[Fe]S1" -NFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]3[S@@]4[Ni]1[S@]5[Fe]4[S]3[Fe]52 -NFS SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni]51 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -NFS 'Create component' 2001-07-31 RCSB -NFS 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -NFS NI1 Ni -0.317 -1.313 1 -NFS FE1 Fe -2.009 0.791 2 -NFS FE2 Fe 0.183 1.686 3 -NFS FE3 Fe 1.670 -0.802 4 -NFS FE4 Fe 0.418 0.422 5 -NFS S1 S -0.497 1.256 6 -NFS S2 S -1.878 -1.066 7 -NFS S3 S 0.418 -1.645 8 -NFS S4 S 1.540 1.030 9 -NFS S5 S 0.473 -0.358 10 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -NFS NI1 S2 SINGLE NONE 1 -NFS NI1 S3 SINGLE NONE 2 -NFS NI1 S5 SINGLE NONE 3 -NFS S1 FE1 SINGLE BEGINDASH 4 -NFS FE1 S2 SINGLE NONE 5 -NFS FE2 S1 SINGLE NONE 6 -NFS S4 FE2 SINGLE BEGINDASH 7 -NFS FE2 S5 SINGLE NONE 8 -NFS FE3 S3 SINGLE NONE 9 -NFS FE3 S4 SINGLE NONE 10 -NFS FE3 S5 SINGLE NONE 11 -NFS FE4 S1 SINGLE NONE 12 -NFS FE4 S3 SINGLE NONE 13 -NFS FE4 S4 SINGLE NONE 14 - -_pdbe_chem_comp_substructure.comp_id NFS -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S@]2[Fe]3[S]4[Fe]5[S]([Fe]2[S@@]53)[Ni@]14' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.Ni.5S -_pdbe_chem_comp_substructure.substructure_inchikeys DHBVHUGSWMHFLY-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -NFS NI1 S1 1 -NFS FE1 S1 1 -NFS FE2 S1 1 -NFS FE3 S1 1 -NFS FE4 S1 1 -NFS S1 S1 1 -NFS S2 S1 1 -NFS S3 S1 1 -NFS S4 S1 1 -NFS S5 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id NFS -_pdbe_chem_comp_rdkit_properties.exactmw 441.535 -_pdbe_chem_comp_rdkit_properties.amw 442.408 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 85.468 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 3.229 -_pdbe_chem_comp_rdkit_properties.CrippenMR 37.955 -_pdbe_chem_comp_rdkit_properties.chi0v 13.259 -_pdbe_chem_comp_rdkit_properties.chi1v 24.430 -_pdbe_chem_comp_rdkit_properties.chi2v 149.794 -_pdbe_chem_comp_rdkit_properties.chi3v 149.794 -_pdbe_chem_comp_rdkit_properties.chi4v 319.452 -_pdbe_chem_comp_rdkit_properties.chi0n 3.772 -_pdbe_chem_comp_rdkit_properties.chi1n 1.975 -_pdbe_chem_comp_rdkit_properties.chi2n 0.979 -_pdbe_chem_comp_rdkit_properties.chi3n 0.979 -_pdbe_chem_comp_rdkit_properties.chi4n 0.652 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.321 -_pdbe_chem_comp_rdkit_properties.kappa1 7.571 -_pdbe_chem_comp_rdkit_properties.kappa2 2.200 -_pdbe_chem_comp_rdkit_properties.kappa3 0.555 -_pdbe_chem_comp_rdkit_properties.Phi 1.665 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -NFS UniChem PDBe NFS -NFS UniChem ChEBI 177874 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +NFS NI1 S2 SING 2.17 0.02 2.17 0.02 +NFS NI1 S3 SING 2.17 0.02 2.17 0.02 +NFS NI1 S5 SING 2.17 0.02 2.17 0.02 +NFS FE1 S1 SING 2.32 0.08 2.32 0.08 +NFS FE1 S2 SING 2.32 0.08 2.32 0.08 +NFS FE2 S1 SING 2.27 0.04 2.27 0.04 +NFS FE2 S4 SING 2.28 0.04 2.28 0.04 +NFS FE2 S5 SING 2.28 0.04 2.28 0.04 +NFS FE3 S3 SING 2.28 0.04 2.28 0.04 +NFS FE3 S4 SING 2.27 0.04 2.27 0.04 +NFS FE3 S5 SING 2.28 0.04 2.28 0.04 +NFS FE4 S1 SING 2.28 0.04 2.28 0.04 +NFS FE4 S3 SING 2.28 0.04 2.28 0.04 +NFS FE4 S4 SING 2.27 0.04 2.27 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -NFS NI1 -0.456 1.846 0.363 ETKDGv3 1 -NFS FE1 2.567 0.472 0.086 ETKDGv3 2 -NFS FE2 0.089 -0.933 -1.338 ETKDGv3 3 -NFS FE3 -2.102 -0.518 0.256 ETKDGv3 4 -NFS FE4 0.302 -1.206 1.400 ETKDGv3 5 -NFS S1 1.221 -0.613 -0.849 ETKDGv3 6 -NFS S2 1.338 1.925 -0.226 ETKDGv3 7 -NFS S3 -0.671 0.010 1.519 ETKDGv3 8 -NFS S4 -0.733 -1.538 -0.217 ETKDGv3 9 -NFS S5 -1.554 0.555 -0.994 ETKDGv3 10 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +NFS acedrg 302 'dictionary generator' +NFS 'acedrg_database' 12 'data source' +NFS rdkit 2019.09.1 'Chemoinformatics tool' +NFS servalcat 0.4.92 'optimization tool' +NFS metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -276,10 +85,3 @@ NFS S4 FE4 S1 109.495 7.609 NFS S2 NI1 S3 90.018 4.168 NFS S2 NI1 S5 180.0 3.292 NFS S3 NI1 S5 90.018 4.168 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NFS servalcat 0.4.62 'optimization tool' diff --git a/o/OER.cif b/o/OER.cif index af7f5cc4b3..46ac63c056 100644 --- a/o/OER.cif +++ b/o/OER.cif @@ -7,180 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OER OER oer NON-POLYMER 1 1 '.' +OER OER "SR-MN4-O5 CLUSTER" NON-POLYMER 5 0 . data_comp_OER -_chem_comp.id OER -_chem_comp.name "SR-MN4-O5 CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mn4 O5 Sr" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms Mn4SrOt5-cluster -_chem_comp.pdbx_formal_charge 2 -_chem_comp.pdbx_initial_date 2013-02-12 -_chem_comp.pdbx_modified_date 2020-06-17 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 387.369 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code OER -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 4IL6 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBJ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -OER O1 O1 O O 0 1 N N N N N N -26.896 36.927 -61.358 O1 OER 1 -OER MN1 MN1 MN MN 0 0 N N N N N N -25.217 35.794 -60.979 MN1 OER 2 -OER SR1 SR1 SR SR 2 0 N N N N N N -28.105 36.936 -59.258 SR1 OER 3 -OER O2 O2 O O 0 1 N N N N N N -28.272 34.907 -60.946 O2 OER 4 -OER MN2 MN2 MN MN 0 0 N N N N N N -27.584 35.479 -62.452 MN2 OER 5 -OER O3 O3 O O 1 1 N N N N N N -26.226 34.264 -61.597 O3 OER 6 -OER MN3 MN3 MN MN 0 0 N N N N N N -27.541 33.498 -60.279 MN3 OER 7 -OER O4 O4 O O 0 1 N N N N N N -28.641 32.924 -59.069 O4 OER 8 -OER MN4 MN4 MN MN 0 0 N N N N N N -27.847 33.377 -57.436 MN4 OER 9 -OER O5 O5 O O -1 1 N N N N N N -26.418 35.085 -58.733 O5 OER 10 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OER O1 O O -2.00 -26.732 36.885 -61.244 +OER MN1 MN MN 0.00 -25.443 35.617 -60.588 +OER SR1 SR SR 2.00 -28.355 36.826 -59.221 +OER O2 O O -2.00 -28.694 34.900 -60.954 +OER MN2 MN MN 0.00 -27.494 35.495 -62.338 +OER O3 O O -2.00 -26.156 34.271 -61.708 +OER MN3 MN MN 0.00 -27.324 33.712 -60.292 +OER O4 O O -2.00 -28.483 33.171 -58.861 +OER MN4 MN MN 0.00 -27.264 34.049 -57.664 +OER O5 O O -2.00 -26.501 35.017 -59.137 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -OER O1 MN1 SING N N 1 1.92 0.03 1.92 0.03 -OER O1 MN2 SING N N 2 1.92 0.05 1.92 0.05 -OER MN1 O3 SING N N 3 1.89 0.03 1.89 0.03 -OER O2 MN2 SING N N 4 1.92 0.05 1.92 0.05 -OER O2 MN3 SING N N 5 1.92 0.05 1.92 0.05 -OER MN2 O3 SING N N 6 1.92 0.05 1.92 0.05 -OER O3 MN3 SING N N 7 1.92 0.05 1.92 0.05 -OER MN3 O4 SING N N 8 1.92 0.05 1.92 0.05 -OER MN3 O5 SING N N 9 1.92 0.05 1.92 0.05 -OER O4 MN4 SING N N 10 1.92 0.05 1.92 0.05 -OER SR1 O2 SING N N 11 2.63 0.06 2.63 0.06 -OER SR1 O5 SING N N 12 2.61 0.06 2.61 0.06 -OER SR1 O1 SING N N 13 2.6 0.06 2.6 0.06 -OER MN4 O5 SING N N 14 1.92 0.05 1.92 0.05 -OER MN1 O5 SING N N 15 1.89 0.03 1.89 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -OER InChI InChI 1.03 InChI=1S/4Mn.5O.Sr/q;;;;;;;-1;+1;+2 -OER InChIKey InChI 1.03 CSESTIVEXPKVIG-UHFFFAOYSA-N -OER SMILES_CANONICAL CACTVS 3.370 O1[Mn][O-]2|3[Mn]4|O5[Sr++]2|O6[Mn]1|3[O+]4[Mn]56 -OER SMILES CACTVS 3.370 O1[Mn][O-]2|3[Mn]4|O5[Sr++]2|O6[Mn]1|3[O+]4[Mn]56 -OER SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 O1[Mn][O-]23[Mn]14O5[Sr+2]2O6[Mn]5[O+]4[Mn]36 -OER SMILES "OpenEye OEToolkits" 1.7.6 O1[Mn][O-]23[Mn]14O5[Sr+2]2O6[Mn]5[O+]4[Mn]36 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -OER 'Create component' 2013-02-12 PDBJ -OER 'Other modification' 2013-03-06 RCSB -OER 'Other modification' 2013-03-18 PDBJ -OER 'Modify synonyms' 2020-06-05 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id OER -_pdbx_chem_comp_synonyms.name Mn4SrOt5-cluster -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id OER -_pdbe_chem_comp_synonyms.name Mn4SrOt5-cluster -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OER O1 MN1 SING 1.92 0.03 1.92 0.03 +OER O1 MN2 SING 1.92 0.05 1.92 0.05 +OER MN1 O3 SING 1.89 0.03 1.89 0.03 +OER O2 MN2 SING 1.92 0.05 1.92 0.05 +OER O2 MN3 SING 1.92 0.05 1.92 0.05 +OER MN2 O3 SING 1.92 0.05 1.92 0.05 +OER O3 MN3 SING 1.92 0.05 1.92 0.05 +OER MN3 O4 SING 1.92 0.05 1.92 0.05 +OER MN3 O5 SING 1.92 0.05 1.92 0.05 +OER O4 MN4 SING 1.92 0.05 1.92 0.05 +OER SR1 O2 SING 2.63 0.06 2.63 0.06 +OER SR1 O5 SING 2.61 0.06 2.61 0.06 +OER SR1 O1 SING 2.61 0.06 2.61 0.06 +OER MN4 O5 SING 1.92 0.05 1.92 0.05 +OER MN1 O5 SING 1.89 0.03 1.89 0.03 loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -OER O1 O 0.000 0.000 1 -OER MN1 Mn 1.500 0.000 2 -OER SR1 Sr 0.000 1.500 3 -OER O2 O 0.394 2.138 4 -OER MN2 Mn 0.394 0.638 5 -OER O3 O 1.894 0.638 6 -OER MN3 Mn 1.894 2.138 7 -OER O4 O 3.000 3.000 8 -OER MN4 Mn 3.000 1.500 9 -OER O5 O 1.500 1.500 10 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -OER O1 MN1 SINGLE NONE 1 -OER O1 MN2 SINGLE NONE 2 -OER MN1 O3 SINGLE NONE 3 -OER O2 MN2 SINGLE NONE 4 -OER O2 MN3 SINGLE NONE 5 -OER MN2 O3 SINGLE NONE 6 -OER O3 MN3 SINGLE NONE 7 -OER MN3 O4 SINGLE NONE 8 -OER MN3 O5 SINGLE NONE 9 -OER O4 MN4 SINGLE NONE 10 -OER SR1 O2 SINGLE NONE 11 -OER SR1 O5 SINGLE NONE 12 -OER SR1 O1 SINGLE NONE 13 -OER MN4 O5 SINGLE NONE 14 -OER MN1 O5 SINGLE NONE 15 - -_pdbe_chem_comp_rdkit_properties.comp_id OER - -_pdbe_chem_comp_external_mappings.comp_id OER -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id OER +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OER acedrg 302 'dictionary generator' +OER 'acedrg_database' 12 'data source' +OER rdkit 2019.09.1 'Chemoinformatics tool' +OER servalcat 0.4.92 'optimization tool' +OER metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -192,23 +76,16 @@ _chem_comp_angle.value_angle_esd OER O3 MN1 O1 90.683 6.849 OER O3 MN1 O5 89.997 6.218 OER O1 MN1 O5 90.683 6.849 -OER O2 MN2 O3 90.01 6.536 -OER O2 MN2 O1 90.01 6.536 -OER O3 MN2 O1 90.01 6.536 -OER O2 MN3 O3 90.01 6.544 -OER O2 MN3 O4 90.01 6.544 -OER O2 MN3 O5 90.01 6.544 -OER O3 MN3 O4 180.0 10.176 -OER O3 MN3 O5 90.01 6.544 -OER O4 MN3 O5 90.01 6.544 -OER O4 MN4 O5 90.01 6.524 -OER O2 SR1 O1 73.991 7.536 -OER O2 SR1 O5 74.033 5.728 -OER O1 SR1 O5 96.734 13.57 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OER servalcat 0.4.62 'optimization tool' +OER O2 MN2 O3 90.01 6.547 +OER O2 MN2 O1 90.01 6.547 +OER O3 MN2 O1 90.01 6.547 +OER O2 MN3 O3 90.01 6.553 +OER O2 MN3 O4 90.01 6.553 +OER O2 MN3 O5 90.01 6.553 +OER O3 MN3 O4 180.0 10.19 +OER O3 MN3 O5 90.01 6.553 +OER O4 MN3 O5 90.01 6.553 +OER O4 MN4 O5 90.01 6.546 +OER O2 SR1 O1 74.268 8.197 +OER O2 SR1 O5 73.347 5.822 +OER O1 SR1 O5 97.334 13.443 diff --git a/o/OEX.cif b/o/OEX.cif index 6e8492bc82..2ccbb6fd8d 100644 --- a/o/OEX.cif +++ b/o/OEX.cif @@ -7,253 +7,64 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEX OEX oex NON-POLYMER 1 1 '.' +OEX OEX "CA-MN4-O5 CLUSTER" NON-POLYMER 5 0 . data_comp_OEX -_chem_comp.id OEX -_chem_comp.name "CA-MN4-O5 CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Ca Mn4 O5" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2011-01-17 -_chem_comp.pdbx_modified_date 2011-04-15 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 339.827 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code OEX -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 3ARC -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBJ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -OEX O1 O1 O O 0 1 N N N N N N -26.509 -36.600 204.049 O1 OEX 1 -OEX CA1 CA1 CA CA 0 0 N N N N N N -27.970 -36.453 202.242 CA1 OEX 2 -OEX MN1 MN1 MN MN 0 0 N N N N N N -24.976 -35.546 203.850 MN1 OEX 3 -OEX O2 O2 O O 0 1 N N N N N N -28.561 -34.527 203.697 O2 OEX 4 -OEX MN2 MN2 MN MN 0 0 N N N N N N -27.388 -35.240 205.327 MN2 OEX 5 -OEX O3 O3 O O 0 1 N N N N N N -25.809 -34.095 204.542 O3 OEX 6 -OEX MN3 MN3 MN MN 0 0 N N R N N N -27.257 -33.264 203.228 MN3 OEX 7 -OEX O4 O4 O O 0 1 N N N N N N -28.739 -32.585 201.925 O4 OEX 8 -OEX MN4 MN4 MN MN 0 0 N N N N N N -27.601 -33.238 200.276 MN4 OEX 9 -OEX O5 O5 O O 0 1 N N N N N N -26.217 -34.764 201.698 O5 OEX 10 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OEX O1 O O -2.00 -26.459 -36.665 204.091 +OEX CA1 CA CA 0.00 -28.002 -36.470 202.240 +OEX MN1 MN MN 0.00 -25.232 -35.342 203.421 +OEX O2 O O -2.00 -28.462 -34.652 203.789 +OEX MN2 MN MN 0.00 -27.281 -35.295 205.174 +OEX O3 O O -2.00 -25.939 -34.046 204.603 +OEX MN3 MN MN 0.00 -27.104 -33.416 203.216 +OEX O4 O O -2.00 -28.261 -32.798 201.814 +OEX MN4 MN MN 0.00 -27.193 -33.792 200.565 +OEX O5 O O -2.00 -26.339 -34.710 202.020 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -OEX O1 CA1 SING N N 1 2.42 0.2 2.42 0.2 -OEX O1 MN1 SING N N 2 1.92 0.03 1.92 0.03 -OEX O1 MN2 SING N N 3 1.92 0.05 1.92 0.05 -OEX CA1 O2 SING N N 4 2.42 0.2 2.42 0.2 -OEX CA1 O5 SING N N 5 2.42 0.2 2.42 0.2 -OEX MN1 O5 SING N N 6 1.89 0.03 1.89 0.03 -OEX MN1 O3 SING N N 7 1.89 0.03 1.89 0.03 -OEX O2 MN2 SING N N 8 1.92 0.05 1.92 0.05 -OEX O2 MN3 SING N N 9 1.92 0.05 1.92 0.05 -OEX MN2 O3 SING N N 10 1.92 0.05 1.92 0.05 -OEX MN4 O5 SING N N 11 1.92 0.05 1.92 0.05 -OEX O3 MN3 SING N N 12 1.92 0.05 1.92 0.05 -OEX MN3 O4 SING N N 13 1.92 0.05 1.92 0.05 -OEX O4 MN4 SING N N 14 1.92 0.05 1.92 0.05 -OEX MN3 O5 SING N N 15 1.92 0.05 1.92 0.05 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -OEX InChI InChI 1.02 InChI=1S/Ca.4Mn.5O -OEX InChIKey InChI 1.02 SEXWDHMBWJEXOJ-UHFFFAOYSA-N -OEX SMILES_CANONICAL CACTVS 3.370 O12|[Ca]3O4|[Mn]1O5|[Mn]2[O]36[Mn]O[Mn@]456 -OEX SMILES CACTVS 3.370 O12|[Ca]3O4|[Mn]1O5|[Mn]2[O]36[Mn]O[Mn]456 -OEX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 O1[Mn][O@]23[Mn@@]14[O@]5[Ca]2[O@@]6[Mn]5[O@]4[Mn]36 -OEX SMILES "OpenEye OEToolkits" 1.7.0 O1[Mn]O23[Mn]14O5[Ca]2O6[Mn]5O4[Mn]36 - -_pdbx_chem_comp_audit.comp_id OEX -_pdbx_chem_comp_audit.action_type 'Create component' -_pdbx_chem_comp_audit.date 2011-01-17 -_pdbx_chem_comp_audit.processing_site PDBJ - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -OEX O1 O 0.000 0.000 1 -OEX CA1 Ca 0.000 0.000 2 -OEX MN1 Mn 0.000 0.000 3 -OEX O2 O 0.000 0.000 4 -OEX MN2 Mn 0.000 0.000 5 -OEX O3 O 0.000 0.000 6 -OEX MN3 Mn 0.000 0.000 7 -OEX O4 O 0.000 0.000 8 -OEX MN4 Mn 0.000 0.000 9 -OEX O5 O 0.000 0.000 10 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -OEX O1 CA1 SINGLE NONE 1 -OEX O1 MN1 SINGLE NONE 2 -OEX O1 MN2 SINGLE NONE 3 -OEX CA1 O2 SINGLE NONE 4 -OEX CA1 O5 SINGLE NONE 5 -OEX MN1 O5 SINGLE NONE 6 -OEX MN1 O3 SINGLE NONE 7 -OEX O2 MN2 SINGLE NONE 8 -OEX O2 MN3 SINGLE NONE 9 -OEX MN2 O3 SINGLE NONE 10 -OEX O5 MN4 SINGLE BEGINWEDGE 11 -OEX O3 MN3 SINGLE NONE 12 -OEX MN3 O4 SINGLE NONE 13 -OEX O4 MN4 SINGLE NONE 14 -OEX MN3 O5 SINGLE NONE 15 - -_pdbe_chem_comp_substructure.comp_id OEX -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Mn-][O@@+4]23[Ca-5]4[O+6]5[Mn-6]6[O+6]4[Mn@OH2-5]12[O+6]6[Mn-5]53' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/Ca.4Mn.5O/q-5;-6;2*-5;-1;;+4;3*+6' -_pdbe_chem_comp_substructure.substructure_inchikeys ZPRBCFPNNFNCNB-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -OEX O1 S1 1 -OEX CA1 S1 1 -OEX MN1 S1 1 -OEX O2 S1 1 -OEX MN2 S1 1 -OEX O3 S1 1 -OEX MN3 S1 1 -OEX O4 S1 1 -OEX MN4 S1 1 -OEX O5 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id OEX -_pdbe_chem_comp_rdkit_properties.exactmw 339.689 -_pdbe_chem_comp_rdkit_properties.amw 339.825 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 5 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumAtoms 10 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 10 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 91.955 -_pdbe_chem_comp_rdkit_properties.tpsa 17.330 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.733 -_pdbe_chem_comp_rdkit_properties.CrippenMR 11.179 -_pdbe_chem_comp_rdkit_properties.chi0v 11.190 -_pdbe_chem_comp_rdkit_properties.chi1v 11.205 -_pdbe_chem_comp_rdkit_properties.chi2v 37.746 -_pdbe_chem_comp_rdkit_properties.chi3v 37.746 -_pdbe_chem_comp_rdkit_properties.chi4v 71.696 -_pdbe_chem_comp_rdkit_properties.chi0n 4.260 -_pdbe_chem_comp_rdkit_properties.chi1n 2.718 -_pdbe_chem_comp_rdkit_properties.chi2n 2.220 -_pdbe_chem_comp_rdkit_properties.chi3n 2.220 -_pdbe_chem_comp_rdkit_properties.chi4n 1.762 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.138 -_pdbe_chem_comp_rdkit_properties.kappa1 5.883 -_pdbe_chem_comp_rdkit_properties.kappa2 1.219 -_pdbe_chem_comp_rdkit_properties.kappa3 0.226 -_pdbe_chem_comp_rdkit_properties.Phi 0.717 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -OEX UniChem PDBe OEX -OEX UniChem ChEBI 189552 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OEX O1 CA1 SING 2.46 0.08 2.46 0.08 +OEX O1 MN1 SING 1.92 0.03 1.92 0.03 +OEX O1 MN2 SING 1.92 0.05 1.92 0.05 +OEX CA1 O2 SING 2.46 0.08 2.46 0.08 +OEX CA1 O5 SING 2.46 0.08 2.46 0.08 +OEX MN1 O5 SING 1.89 0.03 1.89 0.03 +OEX MN1 O3 SING 1.89 0.03 1.89 0.03 +OEX O2 MN2 SING 1.92 0.05 1.92 0.05 +OEX O2 MN3 SING 1.92 0.05 1.92 0.05 +OEX MN2 O3 SING 1.92 0.05 1.92 0.05 +OEX MN4 O5 SING 1.92 0.05 1.92 0.05 +OEX O3 MN3 SING 1.92 0.05 1.92 0.05 +OEX MN3 O4 SING 1.92 0.05 1.92 0.05 +OEX O4 MN4 SING 1.92 0.05 1.92 0.05 +OEX MN3 O5 SING 1.92 0.05 1.92 0.05 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -OEX O1 1.122 0.838 -0.894 ETKDGv3 1 -OEX CA1 -0.583 1.662 0.081 ETKDGv3 2 -OEX MN1 0.703 -0.227 -1.381 ETKDGv3 3 -OEX O2 0.597 0.719 1.237 ETKDGv3 4 -OEX MN2 1.803 0.570 0.741 ETKDGv3 5 -OEX O3 1.363 -1.381 0.005 ETKDGv3 6 -OEX MN3 -0.299 -0.958 0.916 ETKDGv3 7 -OEX O4 -1.649 0.006 1.075 ETKDGv3 8 -OEX MN4 -2.237 -0.754 -0.904 ETKDGv3 9 -OEX O5 -0.821 -0.476 -0.876 ETKDGv3 10 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OEX acedrg 302 'dictionary generator' +OEX 'acedrg_database' 12 'data source' +OEX rdkit 2019.09.1 'Chemoinformatics tool' +OEX servalcat 0.4.92 'optimization tool' +OEX metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -262,23 +73,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +OEX O5 CA1 O2 72.699 7.124 +OEX O5 CA1 O1 79.19 6.094 +OEX O2 CA1 O1 79.19 6.094 OEX O5 MN1 O3 89.997 6.218 OEX O5 MN1 O1 90.683 6.849 OEX O3 MN1 O1 90.683 6.849 -OEX O2 MN2 O3 90.01 6.537 -OEX O2 MN2 O1 90.01 6.537 -OEX O3 MN2 O1 90.01 6.537 -OEX O4 MN3 O5 90.01 6.548 -OEX O4 MN3 O2 90.01 6.548 -OEX O4 MN3 O3 180.0 10.174 -OEX O5 MN3 O2 90.01 6.548 -OEX O5 MN3 O3 90.01 6.548 -OEX O2 MN3 O3 90.01 6.548 -OEX O4 MN4 O5 90.01 6.544 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OEX servalcat 0.4.62 'optimization tool' +OEX O2 MN2 O3 90.011 6.549 +OEX O2 MN2 O1 90.011 6.549 +OEX O3 MN2 O1 90.011 6.549 +OEX O4 MN3 O5 90.01 6.552 +OEX O4 MN3 O2 90.01 6.552 +OEX O4 MN3 O3 180.0 10.184 +OEX O5 MN3 O2 90.01 6.552 +OEX O5 MN3 O3 90.01 6.552 +OEX O2 MN3 O3 90.01 6.552 +OEX O4 MN4 O5 90.011 6.554 diff --git a/o/OEY.cif b/o/OEY.cif index ec8508fbf8..a38b74fbf3 100644 --- a/o/OEY.cif +++ b/o/OEY.cif @@ -7,32 +7,10 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEY OEY oey NON-POLYMER 1 1 '.' +OEY OEY "CA-MN4-O6 CLUSTER" NON-POLYMER 6 6 . data_comp_OEY -_chem_comp.id OEY -_chem_comp.name "CA-MN4-O6 CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Ca Mn4 O6" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2017-01-04 -_chem_comp.pdbx_modified_date 2017-05-30 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 355.827 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code OEY -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 5WS6 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBJ +_chem_comp.pdbx_type HETAIN loop_ _chem_comp_atom.comp_id @@ -41,30 +19,31 @@ _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -OEY O1 O1 O O 0 1 N N N N N N 26.735 -37.307 -61.270 O1 OEY 1 -OEY CA1 CA1 CA CA 0 0 N N N N N N 27.979 -37.513 -59.060 CA1 OEY 2 -OEY MN1 MN1 MN MN 0 0 N N N N N N 25.275 -36.310 -60.766 MN1 OEY 3 -OEY O2 O2 O O 0 1 N N N N N N 28.619 -35.479 -60.600 O2 OEY 4 -OEY MN2 MN2 MN MN 0 0 N N N N N N 27.582 -35.967 -62.080 MN2 OEY 5 -OEY O3 O3 O O 0 1 N N N N N N 26.202 -34.681 -61.469 O3 OEY 6 -OEY MN3 MN3 MN MN 0 0 N N R N N N 27.510 -34.077 -59.953 MN3 OEY 7 -OEY O4 O4 O O 0 1 N N N N N N 29.003 -33.453 -58.917 O4 OEY 8 -OEY MN4 MN4 MN MN 0 0 N N N N N N 27.905 -33.849 -57.279 MN4 OEY 9 -OEY O5 O5 O O 0 1 N N N N N N 26.755 -35.356 -58.586 O5 OEY 10 -OEY O6 O6 O O 0 1 N N N N N N 25.487 -36.068 -58.521 O6 OEY 11 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OEY CA1 CA1 CA CA 5.00 28.185 -37.728 -58.761 +OEY MN1 MN1 MN MN 5.00 25.066 -36.193 -60.458 +OEY MN2 MN2 MN MN 6.00 27.181 -35.821 -61.862 +OEY MN3 MN3 MN MN 7.00 27.444 -34.157 -59.836 +OEY MN4 MN4 MN MN 3.00 27.345 -33.931 -57.678 +OEY O1 O1 O O -2 26.688 -37.201 -60.657 +OEY O2 O2 O O -2 28.343 -35.750 -60.364 +OEY O3 O3 O O -2 25.971 -34.619 -60.980 +OEY O4 O4 O O -2 28.934 -33.677 -58.724 +OEY O5 O5 O O -1 26.999 -35.563 -58.627 +OEY O6 O6 O O -1 25.543 -35.807 -58.672 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OEY O1 O +OEY O2 O +OEY O3 O +OEY O4 O +OEY O5 O(O) +OEY O6 O(O) loop_ _chem_comp_bond.comp_id @@ -72,195 +51,26 @@ _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -OEY O1 MN1 SING N N 1 1.92 0.03 1.92 0.03 -OEY O1 MN2 SING N N 2 1.92 0.05 1.92 0.05 -OEY MN1 O3 SING N N 3 1.89 0.03 1.89 0.03 -OEY MN1 O6 SING N N 4 1.89 0.03 1.89 0.03 -OEY O2 MN2 SING N N 5 1.92 0.05 1.92 0.05 -OEY O2 MN3 SING N N 6 1.92 0.05 1.92 0.05 -OEY MN2 O3 SING N N 7 1.92 0.05 1.92 0.05 -OEY O3 MN3 SING N N 8 1.92 0.05 1.92 0.05 -OEY MN3 O4 SING N N 9 1.92 0.05 1.92 0.05 -OEY MN3 O5 SING N N 10 1.92 0.05 1.92 0.05 -OEY O4 MN4 SING N N 11 1.92 0.05 1.92 0.05 -OEY MN4 O5 SING N N 12 1.92 0.05 1.92 0.05 -OEY O5 O6 SING N N 13 0.00 0.00 0.00 0.00 -OEY O5 CA1 SING N N 14 2.4 0.1 2.4 0.1 -OEY O1 CA1 SING N N 15 2.4 0.1 2.4 0.1 -OEY O2 CA1 SING N N 16 2.4 0.1 2.4 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -OEY InChI InChI 1.03 InChI=1S/Ca.4Mn.O2.4O/c;;;;;1-2;;;;/q;;;;+1;-1;;;; -OEY InChIKey InChI 1.03 VXLJVOKMVCJEPF-UHFFFAOYSA-N -OEY SMILES_CANONICAL CACTVS 3.385 O1[Mn]O[O]23[Ca]O[Mn@]2(O[Mn]1)O[Mn]3 -OEY SMILES CACTVS 3.385 O1[Mn]O[O]23[Ca]O[Mn]2(O[Mn]1)O[Mn]3 -OEY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 O1O23[Ca]4O5[Mn]1O6[Mn]5O4[Mn]62O[Mn]3 -OEY SMILES "OpenEye OEToolkits" 2.0.6 O1O23[Ca]4O5[Mn]1O6[Mn]5O4[Mn]62O[Mn]3 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -OEY 'Create component' 2017-01-04 PDBJ -OEY 'Initial release' 2017-03-15 RCSB -OEY 'Modify linking type' 2017-05-30 PDBJ - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -OEY O1 O 3.513 -1.905 1 -OEY CA1 Ca 3.000 -0.496 2 -OEY MN1 Mn 5.572 -1.018 3 -OEY O2 O 4.410 0.017 4 -OEY MN2 Mn 4.923 -1.393 5 -OEY O3 O 7.670 -1.781 6 -OEY MN3 Mn 8.059 -0.332 7 -OEY O4 O 3.384 2.836 8 -OEY MN4 Mn 1.974 2.323 9 -OEY O5 O 5.960 0.431 10 -OEY O6 O 4.855 1.905 11 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -OEY O1 MN1 SINGLE NONE 1 -OEY O1 MN2 SINGLE NONE 2 -OEY MN1 O3 SINGLE NONE 3 -OEY MN1 O6 SINGLE NONE 4 -OEY O2 MN2 SINGLE NONE 5 -OEY O2 MN3 SINGLE NONE 6 -OEY MN2 O3 SINGLE NONE 7 -OEY O3 MN3 SINGLE NONE 8 -OEY MN3 O4 SINGLE NONE 9 -OEY MN3 O5 SINGLE NONE 10 -OEY O4 MN4 SINGLE NONE 11 -OEY O5 MN4 SINGLE BEGINWEDGE 12 -OEY O5 O6 SINGLE NONE 13 -OEY O5 CA1 SINGLE NONE 14 -OEY O1 CA1 SINGLE NONE 15 -OEY O2 CA1 SINGLE NONE 16 - -_pdbe_chem_comp_substructure.comp_id OEY -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Mn-4]2[O+6]3[Ca-5]4[O+6]5[Mn-6]3[O+6]2[Mn@OH17-5]52O[Mn-][O@+3]142' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/Ca.4Mn.O2.4O/c;;;;;1-2;;;;/q-5;-6;-5;-3;-1;+2;;3*+6' -_pdbe_chem_comp_substructure.substructure_inchikeys BABQVYDQPNLXAR-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -OEY O1 S1 1 -OEY CA1 S1 1 -OEY MN1 S1 1 -OEY O2 S1 1 -OEY MN2 S1 1 -OEY O3 S1 1 -OEY MN3 S1 1 -OEY O4 S1 1 -OEY MN4 S1 1 -OEY O5 S1 1 -OEY O6 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id OEY -_pdbe_chem_comp_rdkit_properties.exactmw 355.684 -_pdbe_chem_comp_rdkit_properties.amw 355.824 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 6 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 11 -_pdbe_chem_comp_rdkit_properties.NumAtoms 11 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 11 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 2 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 2 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 96.998 -_pdbe_chem_comp_rdkit_properties.tpsa 26.560 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.801 -_pdbe_chem_comp_rdkit_properties.CrippenMR 12.264 -_pdbe_chem_comp_rdkit_properties.chi0v 11.599 -_pdbe_chem_comp_rdkit_properties.chi1v 11.372 -_pdbe_chem_comp_rdkit_properties.chi2v 34.078 -_pdbe_chem_comp_rdkit_properties.chi3v 34.078 -_pdbe_chem_comp_rdkit_properties.chi4v 58.362 -_pdbe_chem_comp_rdkit_properties.chi0n 4.668 -_pdbe_chem_comp_rdkit_properties.chi1n 2.884 -_pdbe_chem_comp_rdkit_properties.chi2n 2.194 -_pdbe_chem_comp_rdkit_properties.chi3n 2.194 -_pdbe_chem_comp_rdkit_properties.chi4n 1.704 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.098 -_pdbe_chem_comp_rdkit_properties.kappa1 6.631 -_pdbe_chem_comp_rdkit_properties.kappa2 1.471 -_pdbe_chem_comp_rdkit_properties.kappa3 0.328 -_pdbe_chem_comp_rdkit_properties.Phi 0.887 - -_pdbe_chem_comp_external_mappings.comp_id OEY -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id OEY - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -OEY O1 -1.557 0.183 0.480 ETKDGv3 1 -OEY CA1 -0.232 0.279 2.077 ETKDGv3 2 -OEY MN1 -1.384 1.397 -0.984 ETKDGv3 3 -OEY O2 -0.424 -1.549 0.443 ETKDGv3 4 -OEY MN2 -1.881 -0.970 -0.072 ETKDGv3 5 -OEY O3 -1.019 -0.192 -1.570 ETKDGv3 6 -OEY MN3 2.243 -0.428 -0.744 ETKDGv3 7 -OEY O4 1.597 -1.251 -0.018 ETKDGv3 8 -OEY MN4 2.341 -0.199 -1.051 ETKDGv3 9 -OEY O5 0.187 0.823 1.092 ETKDGv3 10 -OEY O6 0.129 1.905 0.346 ETKDGv3 11 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OEY O1 MN1 SING n 1.92 0.03 1.92 0.03 +OEY O1 MN2 SING n 1.92 0.05 1.92 0.05 +OEY MN1 O3 SING n 1.89 0.03 1.89 0.03 +OEY MN1 O6 SING n 1.89 0.03 1.89 0.03 +OEY O2 MN2 SING n 1.92 0.05 1.92 0.05 +OEY O2 MN3 SING n 1.92 0.04 1.92 0.04 +OEY MN2 O3 SING n 1.92 0.05 1.92 0.05 +OEY O3 MN3 SING n 1.92 0.04 1.92 0.04 +OEY MN3 O4 SING n 1.92 0.04 1.92 0.04 +OEY MN3 O5 SING n 1.92 0.04 1.92 0.04 +OEY O4 MN4 SING n 1.92 0.05 1.92 0.05 +OEY MN4 O5 SING n 1.92 0.05 1.92 0.05 +OEY O5 CA1 SING n 2.4 0.1 2.4 0.1 +OEY O1 CA1 SING n 2.4 0.1 2.4 0.1 +OEY O2 CA1 SING n 2.4 0.1 2.4 0.1 +OEY O5 O6 SINGLE n 1.477 0.0200 1.477 0.0200 loop_ _chem_comp_angle.comp_id @@ -269,26 +79,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OEY O5 CA1 O1 63.908 5.0 -OEY O5 CA1 O2 35.381 5.0 -OEY O1 CA1 O2 36.466 5.0 -OEY O1 MN1 O3 90.683 6.849 -OEY O1 MN1 O6 90.683 6.849 -OEY O3 MN1 O6 89.997 6.218 -OEY O1 MN2 O2 90.01 6.546 -OEY O1 MN2 O3 90.01 6.546 -OEY O2 MN2 O3 90.01 6.546 -OEY O4 MN3 O5 90.01 6.548 -OEY O4 MN3 O2 90.01 6.548 -OEY O4 MN3 O3 173.006 7.467 -OEY O5 MN3 O2 90.01 6.548 -OEY O5 MN3 O3 90.01 6.548 -OEY O2 MN3 O3 90.01 6.548 -OEY O4 MN4 O5 90.01 6.559 +OEY MN1 O6 O5 109.47 5.0 +OEY MN3 O5 O6 109.47 5.0 +OEY MN4 O5 O6 109.47 5.0 +OEY CA1 O5 O6 109.47 5.0 +OEY O5 CA1 O1 63.908 5.0 +OEY O5 CA1 O2 35.381 5.0 +OEY O1 CA1 O2 36.466 5.0 +OEY O1 MN1 O3 90.683 6.849 +OEY O1 MN1 O6 90.683 6.849 +OEY O3 MN1 O6 89.997 6.218 +OEY O1 MN2 O2 90.01 6.546 +OEY O1 MN2 O3 90.01 6.546 +OEY O2 MN2 O3 90.01 6.546 +OEY O4 MN3 O5 90.01 6.546 +OEY O4 MN3 O2 90.01 6.546 +OEY O4 MN3 O3 180.0 10.194 +OEY O5 MN3 O2 90.01 6.546 +OEY O5 MN3 O3 90.01 6.546 +OEY O2 MN3 O3 90.01 6.546 +OEY O4 MN4 O5 90.01 6.557 loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OEY servalcat 0.4.62 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OEY acedrg 302 'dictionary generator' +OEY 'acedrg_database' 12 'data source' +OEY rdkit 2019.09.1 'Chemoinformatics tool' +OEY servalcat 0.4.92 'optimization tool' +OEY metalCoord 0.1.51 'metal coordination analysis' diff --git a/o/OFE.cif b/o/OFE.cif index 18bc92eb75..c3e08d832d 100644 --- a/o/OFE.cif +++ b/o/OFE.cif @@ -16,11 +16,11 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -OFE FE FE FE 0.00 4.4120 -0.2920 53.7160 -OFE O O O -2.00 4.3950 -0.2530 51.4820 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OFE FE FE FE 0.00 4.078 -1.042 53.139 +OFE O O O -2.00 4.729 0.497 52.059 loop_ _chem_comp_bond.comp_id @@ -38,8 +38,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OFE acedrg 300 'dictionary generator' +OFE acedrg 302 'dictionary generator' OFE 'acedrg_database' 12 'data source' OFE rdkit 2019.09.1 'Chemoinformatics tool' -OFE metalCoord 0.1.47 'metal coordination analysis' -OFE servalcat 0.4.88 'optimization tool' +OFE metalCoord 0.1.51 'metal coordination analysis' +OFE servalcat 0.4.92 'optimization tool' diff --git a/p/PC4.cif b/p/PC4.cif index 8b88aaa636..7a707f0895 100644 --- a/p/PC4.cif +++ b/p/PC4.cif @@ -7,211 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PC4 PC4 pc4 NON-POLYMER 1 1 '.' +PC4 PC4 TETRACHLOROPLATINATE(II) NON-POLYMER 4 0 . data_comp_PC4 -_chem_comp.id PC4 -_chem_comp.name TETRACHLOROPLATINATE(II) -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cl4 Pt" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -2 -_chem_comp.pdbx_initial_date 2004-02-19 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 336.890 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code PC4 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 2FYF -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -PC4 PT PT PT PT -2 0 N N N N N N 42.354 47.435 24.380 PT PC4 1 -PC4 CL1 CL1 CL CL 0 0 N N N N N N 40.357 47.022 24.818 CL1 PC4 2 -PC4 CL2 CL2 CL CL 0 0 N N N N N N 42.310 48.903 26.077 CL2 PC4 3 -PC4 CL3 CL3 CL CL 0 0 N N N N N N 44.325 48.210 23.637 CL3 PC4 4 -PC4 CL4 CL4 CL CL 0 0 N N N N N N 41.843 45.838 22.796 CL4 PC4 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PC4 PT PT PT -2.00 42.318 47.444 24.375 +PC4 CL1 CL CL -1.00 40.230 46.824 25.146 +PC4 CL2 CL CL -1.00 42.484 48.999 26.075 +PC4 CL3 CL CL -1.00 44.399 48.074 23.595 +PC4 CL4 CL CL -1.00 42.158 45.878 22.684 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -PC4 PT CL1 SING N N 1 2.31 0.01 2.31 0.01 -PC4 PT CL2 SING N N 2 2.31 0.01 2.31 0.01 -PC4 PT CL3 SING N N 3 2.31 0.01 2.31 0.01 -PC4 PT CL4 SING N N 4 2.31 0.01 2.31 0.01 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -PC4 SMILES ACDLabs 10.04 Cl[Pt-2](Cl)(Cl)Cl -PC4 SMILES_CANONICAL CACTVS 3.341 Cl[Pt--](Cl)(Cl)Cl -PC4 SMILES CACTVS 3.341 Cl[Pt--](Cl)(Cl)Cl -PC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cl[Pt-2](Cl)(Cl)Cl -PC4 SMILES "OpenEye OEToolkits" 1.5.0 Cl[Pt-2](Cl)(Cl)Cl -PC4 InChI InChI 1.03 InChI=1S/4ClH.Pt/h4*1H;/q;;;;+2/p-4 -PC4 InChIKey InChI 1.03 SVZRVTAEYVVVPM-UHFFFAOYSA-J - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -PC4 "SYSTEMATIC NAME" ACDLabs 10.04 tetrachloroplatinate(2-) -PC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetrachloroplatinum - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -PC4 'Create component' 2004-02-19 RCSB -PC4 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -PC4 PT Pt -0.001 -0.220 1 -PC4 CL1 Cl 0.753 1.077 2 -PC4 CL2 Cl -0.747 1.081 3 -PC4 CL3 Cl 1.296 -0.973 4 -PC4 CL4 Cl -1.302 -0.966 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -PC4 PT CL1 SINGLE NONE 1 -PC4 PT CL2 SINGLE NONE 2 -PC4 PT CL3 SINGLE NONE 3 -PC4 PT CL4 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id PC4 -_pdbe_chem_comp_rdkit_properties.exactmw 334.841 -_pdbe_chem_comp_rdkit_properties.amw 336.890 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 49.244 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.755 -_pdbe_chem_comp_rdkit_properties.CrippenMR 23.412 -_pdbe_chem_comp_rdkit_properties.chi0v 7.124 -_pdbe_chem_comp_rdkit_properties.chi1v 11.740 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.828 -_pdbe_chem_comp_rdkit_properties.chi1n 0.478 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.848 -_pdbe_chem_comp_rdkit_properties.kappa1 6.848 -_pdbe_chem_comp_rdkit_properties.kappa2 2.232 -_pdbe_chem_comp_rdkit_properties.kappa3 25.352 -_pdbe_chem_comp_rdkit_properties.Phi 3.057 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -PC4 UniChem PDBe PC4 -PC4 UniChem ChEBI 30118 -PC4 UniChem eMolecules 10474902 -PC4 UniChem 'PubChem TPHARMA' 26692003 -PC4 UniChem ACTor 13965-91-8 -PC4 UniChem BindingDb 50164081 -PC4 UniChem PubChem 61441 -PC4 UniChem PubChem 119233 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +PC4 PT CL1 SING 2.31 0.01 2.31 0.01 +PC4 PT CL2 SING 2.31 0.01 2.31 0.01 +PC4 PT CL3 SING 2.31 0.01 2.31 0.01 +PC4 PT CL4 SING 2.31 0.01 2.31 0.01 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -PC4 PT 0.010 0.001 -0.038 ETKDGv3 1 -PC4 CL1 1.502 1.803 0.191 ETKDGv3 2 -PC4 CL2 -1.827 1.483 -0.174 ETKDGv3 3 -PC4 CL3 -1.513 -1.786 0.191 ETKDGv3 4 -PC4 CL4 1.828 -1.502 -0.170 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PC4 acedrg 302 'dictionary generator' +PC4 'acedrg_database' 12 'data source' +PC4 rdkit 2019.09.1 'Chemoinformatics tool' +PC4 servalcat 0.4.92 'optimization tool' +PC4 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -220,16 +57,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PC4 CL3 PT CL4 90.003 0.713 -PC4 CL3 PT CL2 90.003 0.713 PC4 CL3 PT CL1 179.618 0.904 -PC4 CL4 PT CL2 179.618 0.904 -PC4 CL4 PT CL1 90.003 0.713 -PC4 CL2 PT CL1 90.003 0.713 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PC4 servalcat 0.4.62 'optimization tool' +PC4 CL3 PT CL2 90.003 0.713 +PC4 CL3 PT CL4 90.003 0.713 +PC4 CL1 PT CL2 90.003 0.713 +PC4 CL1 PT CL4 90.003 0.713 +PC4 CL2 PT CL4 179.618 0.904 diff --git a/q/QEB.cif b/q/QEB.cif index cb73e717d8..ac403ec128 100644 --- a/q/QEB.cif +++ b/q/QEB.cif @@ -7,222 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -QEB QEB qeb NON-POLYMER 1 1 '.' +QEB QEB "[Re4(mu3-OH)4(CO)12]" NON-POLYMER 4 0 . data_comp_QEB -_chem_comp.id QEB -_chem_comp.name "[Re4(mu3-OH)4(CO)12]" -_chem_comp.type NON-POLYMER -_chem_comp.formula "O4 Re4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2019-05-10 -_chem_comp.pdbx_modified_date 2019-06-14 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 808.826 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code QEB -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 6RO5 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -QEB O1 O1 O O 0 1 N N N N N N -10.286 82.176 99.563 O1 QEB 1 -QEB O16 O2 O O 0 1 N N N N N N -8.517 82.841 101.291 O16 QEB 2 -QEB O3 O3 O O 0 1 N N N N N N -7.868 82.725 98.750 O3 QEB 3 -QEB O5 O4 O O 0 1 N N N N N N -8.350 80.535 100.106 O5 QEB 4 -QEB RE1 RE1 RE RE 0 0 N N N N N N -9.121 81.047 98.148 RE1 QEB 5 -QEB RE2 RE2 RE RE 0 0 N N N N N N -6.743 81.960 100.436 RE2 QEB 6 -QEB RE3 RE3 RE RE 0 0 N N N N N N -9.907 81.180 101.451 RE3 QEB 7 -QEB RE4 RE4 RE RE 0 0 N N N N N N -9.259 84.091 99.679 RE4 QEB 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QEB O1 O O -2.00 -10.160 81.995 99.733 +QEB O16 O O -2.00 -8.437 82.744 101.212 +QEB O3 O O -2.00 -7.717 82.508 98.944 +QEB O5 O O -2.00 -8.267 80.539 100.304 +QEB RE1 RE RE 0.00 -8.820 81.231 99.043 +QEB RE2 RE RE 0.00 -7.224 81.865 100.430 +QEB RE3 RE RE 0.00 -9.454 81.397 101.150 +QEB RE4 RE RE 0.00 -9.216 83.942 99.580 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -QEB O1 RE1 SING N N 1 1.86 0.19 1.86 0.19 -QEB O1 RE3 SING N N 2 2.17 0.2 2.17 0.2 -QEB O1 RE4 SING N N 3 2.17 0.2 2.17 0.2 -QEB O16 RE2 SING N N 4 1.86 0.19 1.86 0.19 -QEB O16 RE3 SING N N 5 2.17 0.2 2.17 0.2 -QEB O16 RE4 SING N N 6 2.17 0.2 2.17 0.2 -QEB O3 RE1 SING N N 7 1.86 0.19 1.86 0.19 -QEB O3 RE2 SING N N 8 1.86 0.19 1.86 0.19 -QEB O3 RE4 SING N N 9 2.17 0.2 2.17 0.2 -QEB O5 RE1 SING N N 10 1.86 0.19 1.86 0.19 -QEB O5 RE2 SING N N 11 1.86 0.19 1.86 0.19 -QEB O5 RE3 SING N N 12 2.17 0.2 2.17 0.2 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -QEB InChI InChI 1.03 InChI=1S/4O.4Re -QEB InChIKey InChI 1.03 NXFRRTQSEIQUNR-UHFFFAOYSA-N -QEB SMILES_CANONICAL CACTVS 3.385 O1[Re]O[Re]1.O2[Re]O[Re]2 -QEB SMILES CACTVS 3.385 O1[Re]O[Re]1.O2[Re]O[Re]2 -QEB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O12[Re]3O4[Re]1O5[Re]2O3[Re]45 -QEB SMILES "OpenEye OEToolkits" 2.0.7 O12[Re]3O4[Re]1O5[Re]2O3[Re]45 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -QEB 'Create component' 2019-05-10 EBI -QEB 'Initial release' 2019-06-19 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -QEB O1 O 0.000 0.000 1 -QEB O16 O 0.394 2.138 2 -QEB O3 O 1.894 0.638 3 -QEB O5 O 1.500 1.500 4 -QEB RE1 Re 1.500 0.000 5 -QEB RE2 Re 1.894 2.138 6 -QEB RE3 Re 0.000 1.500 7 -QEB RE4 Re 0.394 0.638 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -QEB O1 RE1 SINGLE NONE 1 -QEB O1 RE3 SINGLE NONE 2 -QEB O1 RE4 SINGLE NONE 3 -QEB O16 RE2 SINGLE NONE 4 -QEB O16 RE3 SINGLE NONE 5 -QEB O16 RE4 SINGLE NONE 6 -QEB O3 RE1 SINGLE NONE 7 -QEB O3 RE2 SINGLE NONE 8 -QEB O3 RE4 SINGLE NONE 9 -QEB O5 RE1 SINGLE NONE 10 -QEB O5 RE2 SINGLE NONE 11 -QEB O5 RE3 SINGLE NONE 12 - -_pdbe_chem_comp_substructure.comp_id QEB -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles '[O+3]12[Re-3]3[O+3]4[Re-3]1[O+3]1[Re-3]2[O+3]3[Re-3]41' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/4O.4Re/q4*+3;4*-3' -_pdbe_chem_comp_substructure.substructure_inchikeys YMJKLSSHQUERKO-UHFFFAOYSA-N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QEB O1 RE1 SING 1.86 0.19 1.86 0.19 +QEB O1 RE3 SING 1.69 0.02 1.69 0.02 +QEB O1 RE4 SING 2.17 0.2 2.17 0.2 +QEB O16 RE2 SING 1.69 0.02 1.69 0.02 +QEB O16 RE3 SING 1.69 0.02 1.69 0.02 +QEB O16 RE4 SING 2.17 0.2 2.17 0.2 +QEB O3 RE1 SING 1.86 0.19 1.86 0.19 +QEB O3 RE2 SING 1.69 0.02 1.69 0.02 +QEB O3 RE4 SING 2.17 0.2 2.17 0.2 +QEB O5 RE1 SING 1.86 0.19 1.86 0.19 +QEB O5 RE2 SING 1.69 0.02 1.69 0.02 +QEB O5 RE3 SING 1.69 0.02 1.69 0.02 loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -QEB O1 S1 1 -QEB O16 S1 1 -QEB O3 S1 1 -QEB O5 S1 1 -QEB RE1 S1 1 -QEB RE2 S1 1 -QEB RE3 S1 1 -QEB RE4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id QEB -_pdbe_chem_comp_rdkit_properties.exactmw 811.803 -_pdbe_chem_comp_rdkit_properties.amw 808.824 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 72.471 -_pdbe_chem_comp_rdkit_properties.tpsa 10.800 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.284 -_pdbe_chem_comp_rdkit_properties.CrippenMR 4.340 -_pdbe_chem_comp_rdkit_properties.chi0v 14.008 -_pdbe_chem_comp_rdkit_properties.chi1v 15.156 -_pdbe_chem_comp_rdkit_properties.chi2v 76.571 -_pdbe_chem_comp_rdkit_properties.chi3v 76.571 -_pdbe_chem_comp_rdkit_properties.chi4v 210.687 -_pdbe_chem_comp_rdkit_properties.chi0n 3.145 -_pdbe_chem_comp_rdkit_properties.chi1n 1.852 -_pdbe_chem_comp_rdkit_properties.chi2n 1.143 -_pdbe_chem_comp_rdkit_properties.chi3n 1.143 -_pdbe_chem_comp_rdkit_properties.chi4n 0.817 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.849 -_pdbe_chem_comp_rdkit_properties.kappa1 4.021 -_pdbe_chem_comp_rdkit_properties.kappa2 0.816 -_pdbe_chem_comp_rdkit_properties.kappa3 0.148 -_pdbe_chem_comp_rdkit_properties.Phi 0.410 - -_pdbe_chem_comp_external_mappings.comp_id QEB -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id QEB +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QEB acedrg 302 'dictionary generator' +QEB 'acedrg_database' 12 'data source' +QEB rdkit 2019.09.1 'Chemoinformatics tool' +QEB servalcat 0.4.92 'optimization tool' +QEB metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -231,16 +68,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QEB O1 RE1 O3 101.532 5.0 -QEB O1 RE1 O5 101.535 5.0 -QEB O3 RE1 O5 101.535 5.0 -QEB O16 RE2 O3 101.535 5.0 -QEB O16 RE2 O5 101.535 5.0 -QEB O3 RE2 O5 101.532 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QEB servalcat 0.4.62 'optimization tool' +QEB O1 RE1 O3 101.535 5.0 +QEB O1 RE1 O5 101.535 5.0 +QEB O3 RE1 O5 101.532 5.0 +QEB O16 RE2 O3 90.0 5.0 +QEB O16 RE2 O5 90.0 5.0 +QEB O3 RE2 O5 90.0 5.0 +QEB O1 RE3 O5 90.0 5.0 +QEB O1 RE3 O16 90.0 5.0 +QEB O5 RE3 O16 90.0 5.0 diff --git a/r/REO.cif b/r/REO.cif index a360c6b67b..928f896d17 100644 --- a/r/REO.cif +++ b/r/REO.cif @@ -7,210 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -REO REO reo NON-POLYMER 1 1 '.' +REO REO PERRHENATE NON-POLYMER 4 0 . data_comp_REO -_chem_comp.id REO -_chem_comp.name PERRHENATE -_chem_comp.type NON-POLYMER -_chem_comp.formula "O4 Re" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -1 -_chem_comp.pdbx_initial_date 2000-12-13 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 250.205 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code REO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1HNU -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -REO RE RE RE RE 0 0 N N N N N N 57.949 59.132 12.951 RE REO 1 -REO O12 O12 O O 0 1 N N N N N N 56.907 58.509 11.848 O12 REO 2 -REO O13 O13 O O 0 1 N N N N N N 57.322 59.150 14.524 O13 REO 3 -REO O14 O14 O O 0 1 N N N N N N 58.171 60.782 12.573 O14 REO 4 -REO O15 O15 O O -1 1 N N N N N N 59.363 58.165 12.985 O15 REO 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +REO RE RE RE 0.00 57.948 59.140 12.963 +REO O12 O O -2.00 56.845 58.476 11.838 +REO O13 O O -2.00 57.261 59.095 14.529 +REO O14 O O -2.00 58.289 60.761 12.537 +REO O15 O O -2.00 59.395 58.230 12.949 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -REO RE O12 DOUB N N 1 1.71 0.03 1.71 0.03 -REO RE O13 DOUB N N 2 1.71 0.03 1.71 0.03 -REO RE O14 DOUB N N 3 1.71 0.03 1.71 0.03 -REO RE O15 SING N N 4 1.71 0.03 1.71 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -REO SMILES ACDLabs 10.04 "[O-][Re](=O)(=O)=O" -REO SMILES_CANONICAL CACTVS 3.341 "[O-][Re](=O)(=O)=O" -REO SMILES CACTVS 3.341 "[O-][Re](=O)(=O)=O" -REO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][Re](=O)(=O)=O" -REO SMILES "OpenEye OEToolkits" 1.5.0 "[O-][Re](=O)(=O)=O" -REO InChI InChI 1.03 InChI=1S/4O.Re/q;;;-1; -REO InChIKey InChI 1.03 WPWXHJFQOFOBAC-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -REO "SYSTEMATIC NAME" ACDLabs 10.04 oxido(trioxo)rhenium -REO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxido-trioxo-rhenium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -REO 'Create component' 2000-12-13 RCSB -REO 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -REO RE Re 4.061 0.000 1 -REO O12 O 5.121 1.061 2 -REO O13 O 3.000 -1.061 3 -REO O14 O 5.121 -1.061 4 -REO O15 O 3.000 1.061 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -REO RE O12 DOUBLE NONE 1 -REO RE O13 DOUBLE NONE 2 -REO RE O14 DOUBLE NONE 3 -REO RE O15 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id REO -_pdbe_chem_comp_rdkit_properties.exactmw 250.936 -_pdbe_chem_comp_rdkit_properties.amw 250.203 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 30.766 -_pdbe_chem_comp_rdkit_properties.tpsa 74.270 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.548 -_pdbe_chem_comp_rdkit_properties.CrippenMR 2.059 -_pdbe_chem_comp_rdkit_properties.chi0v 4.727 -_pdbe_chem_comp_rdkit_properties.chi1v 5.052 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.011 -_pdbe_chem_comp_rdkit_properties.chi1n 0.617 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.022 -_pdbe_chem_comp_rdkit_properties.kappa1 5.022 -_pdbe_chem_comp_rdkit_properties.kappa2 1.013 -_pdbe_chem_comp_rdkit_properties.kappa3 32969.353 -_pdbe_chem_comp_rdkit_properties.Phi 1.018 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -REO UniChem PDBe REO -REO UniChem ChEBI 49858 -REO UniChem 'PubChem TPHARMA' 16558944 -REO UniChem PubChem 139584 -REO UniChem ACTor 14333-24-5 -REO UniChem BindingDb 50278318 -REO UniChem Nikkaji J2.988.471D +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +REO RE O12 DOUB 1.71 0.03 1.71 0.03 +REO RE O13 DOUB 1.71 0.03 1.71 0.03 +REO RE O14 DOUB 1.71 0.03 1.71 0.03 +REO RE O15 SING 1.71 0.03 1.71 0.03 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -REO RE -0.039 0.012 -0.001 ETKDGv3 1 -REO O12 -0.967 -1.117 -0.860 ETKDGv3 2 -REO O13 -0.630 0.142 1.583 ETKDGv3 3 -REO O14 -0.135 1.522 -0.766 ETKDGv3 4 -REO O15 1.771 -0.560 0.044 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REO acedrg 302 'dictionary generator' +REO 'acedrg_database' 12 'data source' +REO rdkit 2019.09.1 'Chemoinformatics tool' +REO servalcat 0.4.92 'optimization tool' +REO metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -225,10 +63,3 @@ REO O13 RE O12 109.452 1.923 REO O14 RE O15 109.452 1.923 REO O14 RE O12 109.452 1.923 REO O15 RE O12 109.452 1.923 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -REO servalcat 0.4.62 'optimization tool' diff --git a/r/RHE.cif b/r/RHE.cif index 20f5b5e8a6..01b5d24bb7 100644 --- a/r/RHE.cif +++ b/r/RHE.cif @@ -7,229 +7,52 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RHE RHE rhe NON-POLYMER 1 1 '.' +RHE RHE "rhenium (IV) hexachloride" NON-POLYMER 6 0 . data_comp_RHE -_chem_comp.id RHE -_chem_comp.name "rhenium (IV) hexachloride" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Cl6 Re" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "hexachlororhenate ion" -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2010-03-22 -_chem_comp.pdbx_modified_date 2020-06-17 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 398.925 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code RHE -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 3LYA -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -RHE RE RE RE RE 0 0 N N N N N N -28.016 38.720 12.508 RE RHE 1 -RHE CL1 CL1 CL CL 0 0 N N N N N N -26.162 38.924 11.061 CL1 RHE 2 -RHE CL2 CL2 CL CL 0 0 N N N N N N -29.870 38.516 13.955 CL2 RHE 3 -RHE CL3 CL3 CL CL 0 0 N N N N N N -29.358 39.877 10.950 CL3 RHE 4 -RHE CL4 CL4 CL CL 0 0 N N N N N N -26.674 37.563 14.066 CL4 RHE 5 -RHE CL5 CL5 CL CL 0 0 N N N N N N -27.441 40.767 13.533 CL5 RHE 6 -RHE CL6 CL6 CL CL 0 0 N N N N N N -28.591 36.673 11.483 CL6 RHE 7 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RHE RE RE RE 0.00 -27.988 38.812 12.224 +RHE CL1 CL CL -1.00 -25.934 37.666 12.035 +RHE CL2 CL CL -1.00 -29.680 37.626 13.366 +RHE CL3 CL CL -1.00 -30.045 39.951 12.428 +RHE CL4 CL CL -1.00 -26.711 38.715 14.207 +RHE CL5 CL CL -1.00 -27.439 40.912 13.151 +RHE CL6 CL CL -1.00 -28.535 36.718 11.284 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -RHE CL3 RE SING N N 1 2.36 0.02 2.36 0.02 -RHE CL1 RE SING N N 2 2.36 0.02 2.36 0.02 -RHE CL6 RE SING N N 3 2.36 0.02 2.36 0.02 -RHE RE CL5 SING N N 4 2.36 0.02 2.36 0.02 -RHE RE CL2 SING N N 5 2.36 0.02 2.36 0.02 -RHE RE CL4 SING N N 6 2.36 0.02 2.36 0.02 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -RHE SMILES ACDLabs 12.01 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl -RHE SMILES_CANONICAL CACTVS 3.370 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl -RHE SMILES CACTVS 3.370 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl -RHE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl -RHE SMILES "OpenEye OEToolkits" 1.7.0 Cl[Re](Cl)(Cl)(Cl)(Cl)Cl -RHE InChI InChI 1.03 InChI=1S/6ClH.Re/h6*1H;/q;;;;;;+6/p-6 -RHE InChIKey InChI 1.03 GSGIQJBJGSKCDZ-UHFFFAOYSA-H - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -RHE "SYSTEMATIC NAME" ACDLabs 12.01 "rhenium(6+) hexachloride" -RHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 hexachlororhenium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -RHE 'Create component' 2010-03-22 RCSB -RHE 'Modify descriptor' 2011-06-04 RCSB -RHE 'Modify synonyms' 2020-06-05 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id RHE -_pdbx_chem_comp_synonyms.name "hexachlororhenate ion" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id RHE -_pdbe_chem_comp_synonyms.name 'hexachlororhenate ion' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -RHE RE Re 4.299 0.000 1 -RHE CL1 Cl 3.000 -0.750 2 -RHE CL2 Cl 4.299 1.500 3 -RHE CL3 Cl 5.598 0.750 4 -RHE CL4 Cl 5.598 -0.750 5 -RHE CL5 Cl 4.299 -1.500 6 -RHE CL6 Cl 3.000 0.750 7 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -RHE CL3 RE SINGLE NONE 1 -RHE CL1 RE SINGLE NONE 2 -RHE CL6 RE SINGLE NONE 3 -RHE RE CL5 SINGLE NONE 4 -RHE RE CL2 SINGLE NONE 5 -RHE RE CL4 SINGLE NONE 6 - -_pdbe_chem_comp_rdkit_properties.comp_id RHE -_pdbe_chem_comp_rdkit_properties.exactmw 396.769 -_pdbe_chem_comp_rdkit_properties.amw 398.925 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 63.348 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.134 -_pdbe_chem_comp_rdkit_properties.CrippenMR 35.118 -_pdbe_chem_comp_rdkit_properties.chi0v 9.897 -_pdbe_chem_comp_rdkit_properties.chi1v 21.048 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.646 -_pdbe_chem_comp_rdkit_properties.chi1n 0.857 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.402 -_pdbe_chem_comp_rdkit_properties.kappa1 9.402 -_pdbe_chem_comp_rdkit_properties.kappa2 1.520 -_pdbe_chem_comp_rdkit_properties.kappa3 59.677 -_pdbe_chem_comp_rdkit_properties.Phi 2.042 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -RHE UniChem PDBe RHE -RHE UniChem SureChEMBL SCHEMBL2000730 -RHE UniChem PubChem 5148054 -RHE UniChem Nikkaji J96.395J +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RHE CL3 RE SING 2.36 0.02 2.36 0.02 +RHE CL1 RE SING 2.36 0.02 2.36 0.02 +RHE CL6 RE SING 2.36 0.02 2.36 0.02 +RHE RE CL5 SING 2.36 0.02 2.36 0.02 +RHE RE CL2 SING 2.36 0.02 2.36 0.02 +RHE RE CL4 SING 2.36 0.02 2.36 0.02 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -RHE RE 0.000 -0.000 -0.000 ETKDGv3 1 -RHE CL1 2.166 0.142 0.844 ETKDGv3 2 -RHE CL2 -2.166 -0.142 -0.844 ETKDGv3 3 -RHE CL3 0.791 -1.208 -1.827 ETKDGv3 4 -RHE CL4 -0.791 1.208 1.827 ETKDGv3 5 -RHE CL5 -0.326 -1.986 1.171 ETKDGv3 6 -RHE CL6 0.326 1.986 -1.171 ETKDGv3 7 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RHE acedrg 302 'dictionary generator' +RHE 'acedrg_database' 12 'data source' +RHE rdkit 2019.09.1 'Chemoinformatics tool' +RHE servalcat 0.4.92 'optimization tool' +RHE metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -253,10 +76,3 @@ RHE CL4 RE CL5 90.001 0.949 RHE CL1 RE CL2 90.001 0.949 RHE CL1 RE CL5 90.001 0.949 RHE CL2 RE CL5 90.001 0.949 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RHE servalcat 0.4.62 'optimization tool' diff --git a/r/RQM.cif b/r/RQM.cif index 41158a4773..d0e69ee402 100644 --- a/r/RQM.cif +++ b/r/RQM.cif @@ -7,247 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RQM RQM rqm NON-POLYMER 1 1 '.' +RQM RQM "Fe(3)-Ni(1)-S(4) cluster" NON-POLYMER 4 0 . data_comp_RQM -_chem_comp.id RQM -_chem_comp.name "Fe(3)-Ni(1)-S(4) cluster" -_chem_comp.type non-polymer -_chem_comp.formula "Fe4 Ni S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2020-02-21 -_chem_comp.pdbx_modified_date 2022-10-28 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 410.333 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code RQM -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 6VWY -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -RQM FE1 FE1 FE FE 0 0 N N N N N N 18.437 1.207 -5.140 FE1 RQM 1 -RQM FE2 FE2 FE FE 0 0 N N N N N N 21.230 1.616 -3.456 FE2 RQM 2 -RQM FE3 FE3 FE FE 0 0 N N N N N N 16.727 1.048 -3.136 FE3 RQM 3 -RQM FE4 FE4 FE FE 0 0 N N N N N N 17.759 3.496 -3.291 FE4 RQM 4 -RQM S1 S1 S S 0 1 N N N N N N 17.593 2.256 -1.301 S1 RQM 5 -RQM S2 S2 S S 0 1 N N N N N N 16.591 2.552 -4.913 S2 RQM 6 -RQM S4 S3 S S 0 1 N N N N N N 18.103 -0.621 -3.789 S4 RQM 7 -RQM S3 S4 S S 0 1 N N N N N N 19.806 3.071 -4.546 S3 RQM 8 -RQM NI NI1 NI NI 0 0 N N N N N N 19.153 1.032 -2.381 NI RQM 9 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RQM FE1 FE FE 0.00 18.283 1.464 -5.090 +RQM FE2 FE FE 0.00 21.289 1.559 -3.380 +RQM FE3 FE FE 0.00 16.889 1.043 -3.112 +RQM FE4 FE FE 0.00 17.797 3.300 -3.480 +RQM S1 S S -2.00 17.689 2.343 -1.414 +RQM S2 S S -2.00 16.210 2.376 -4.832 +RQM S4 S S -2.00 18.431 -0.445 -3.870 +RQM S3 S S -2.00 19.856 2.950 -4.370 +RQM NI NI NI 0.00 19.050 0.778 -2.148 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -RQM FE1 S2 SING N N 1 2.27 0.04 2.27 0.04 -RQM FE1 S4 SING N N 2 2.27 0.04 2.27 0.04 -RQM FE1 S3 SING N N 3 2.27 0.04 2.27 0.04 -RQM FE2 S3 SING N N 4 2.33 0.04 2.33 0.04 -RQM FE3 S1 SING N N 5 2.27 0.04 2.27 0.04 -RQM FE3 S2 SING N N 6 2.27 0.04 2.27 0.04 -RQM FE3 S4 SING N N 7 2.28 0.04 2.28 0.04 -RQM FE4 S1 SING N N 8 2.27 0.04 2.27 0.04 -RQM FE4 S2 SING N N 9 2.28 0.04 2.28 0.04 -RQM S1 NI SING N N 10 2.23 0.12 2.23 0.12 -RQM S3 FE4 SING N N 11 2.27 0.04 2.27 0.04 -RQM S4 NI SING N N 12 2.23 0.12 2.23 0.12 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -RQM InChI InChI 1.03 InChI=1S/4Fe.Ni.4S -RQM InChIKey InChI 1.03 QGLWBXDZIHZONR-UHFFFAOYSA-N -RQM SMILES_CANONICAL CACTVS 3.385 "[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1" -RQM SMILES CACTVS 3.385 "[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1" -RQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]1([Fe]2[S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]" -RQM SMILES "OpenEye OEToolkits" 2.0.7 "[S]1([Fe]2[S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -RQM 'Create component' 2020-02-21 RCSB -RQM 'Initial release' 2022-11-02 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -RQM FE1 Fe 0.303 -1.650 1 -RQM FE2 Fe -2.709 -0.592 2 -RQM FE3 Fe 0.858 0.512 3 -RQM FE4 Fe -0.674 -0.113 4 -RQM S1 S -0.049 1.220 5 -RQM S2 S 1.030 -1.098 6 -RQM S4 S 1.273 0.632 7 -RQM S3 S -1.081 -0.855 8 -RQM NI Ni 1.049 1.945 9 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -RQM S2 FE1 SINGLE BEGINDASH 1 -RQM FE1 S4 SINGLE NONE 2 -RQM FE1 S3 SINGLE NONE 3 -RQM S3 FE2 SINGLE BEGINDASH 4 -RQM FE3 S1 SINGLE NONE 5 -RQM FE3 S2 SINGLE NONE 6 -RQM FE3 S4 SINGLE NONE 7 -RQM FE4 S1 SINGLE NONE 8 -RQM FE4 S2 SINGLE NONE 9 -RQM S1 NI SINGLE NONE 10 -RQM S3 FE4 SINGLE NONE 11 -RQM S4 NI SINGLE NONE 12 - -_pdbe_chem_comp_substructure.comp_id RQM -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles '[SH]1[Fe]2[S]3[Ni][S]4[Fe]1[S]2[Fe]34' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.Ni.HS.3S/h;;;;1H;;;' -_pdbe_chem_comp_substructure.substructure_inchikeys XNPPFADMHMHVQN-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -RQM FE1 S1 1 -RQM FE3 S1 1 -RQM FE4 S1 1 -RQM S1 S1 1 -RQM S2 S1 1 -RQM S4 S1 1 -RQM S3 S1 1 -RQM NI S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id RQM -_pdbe_chem_comp_rdkit_properties.exactmw 409.563 -_pdbe_chem_comp_rdkit_properties.amw 410.341 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 4 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 4 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 4 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 4 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 4 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 4 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 81.372 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.580 -_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 -_pdbe_chem_comp_rdkit_properties.chi0v 12.034 -_pdbe_chem_comp_rdkit_properties.chi1v 21.047 -_pdbe_chem_comp_rdkit_properties.chi2v 123.462 -_pdbe_chem_comp_rdkit_properties.chi3v 123.462 -_pdbe_chem_comp_rdkit_properties.chi4v 243.984 -_pdbe_chem_comp_rdkit_properties.chi0n 3.363 -_pdbe_chem_comp_rdkit_properties.chi1n 1.702 -_pdbe_chem_comp_rdkit_properties.chi2n 0.807 -_pdbe_chem_comp_rdkit_properties.chi3n 0.807 -_pdbe_chem_comp_rdkit_properties.chi4n 0.502 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.971 -_pdbe_chem_comp_rdkit_properties.kappa1 7.288 -_pdbe_chem_comp_rdkit_properties.kappa2 2.136 -_pdbe_chem_comp_rdkit_properties.kappa3 0.616 -_pdbe_chem_comp_rdkit_properties.Phi 1.730 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -RQM UniChem PDBe CUV -RQM UniChem PDBe RQM -RQM UniChem PDBe XCC -RQM UniChem ChEBI 47739 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RQM FE1 S2 SING 2.28 0.04 2.28 0.04 +RQM FE1 S4 SING 2.27 0.04 2.27 0.04 +RQM FE1 S3 SING 2.28 0.04 2.28 0.04 +RQM FE2 S3 SING 2.23 0.02 2.23 0.02 +RQM FE3 S1 SING 2.28 0.04 2.28 0.04 +RQM FE3 S2 SING 2.28 0.04 2.28 0.04 +RQM FE3 S4 SING 2.27 0.04 2.27 0.04 +RQM FE4 S1 SING 2.28 0.04 2.28 0.04 +RQM FE4 S2 SING 2.28 0.04 2.28 0.04 +RQM S1 NI SING 2.23 0.12 2.23 0.12 +RQM S3 FE4 SING 2.27 0.04 2.27 0.04 +RQM S4 NI SING 2.23 0.12 2.23 0.12 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -RQM FE1 0.599 0.934 1.397 ETKDGv3 1 -RQM FE2 2.367 -0.323 -1.001 ETKDGv3 2 -RQM FE3 0.391 -1.367 0.040 ETKDGv3 3 -RQM FE4 -0.684 0.766 -1.011 ETKDGv3 4 -RQM S1 -0.956 -1.160 -1.072 ETKDGv3 5 -RQM S2 -0.447 1.635 -1.014 ETKDGv3 6 -RQM S4 -0.699 0.254 0.419 ETKDGv3 7 -RQM S3 1.443 0.185 0.980 ETKDGv3 8 -RQM NI -2.016 -0.925 1.263 ETKDGv3 9 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RQM acedrg 302 'dictionary generator' +RQM 'acedrg_database' 12 'data source' +RQM rdkit 2019.09.1 'Chemoinformatics tool' +RQM servalcat 0.4.92 'optimization tool' +RQM metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -266,10 +79,3 @@ RQM S2 FE4 S3 109.495 7.609 RQM S2 FE4 S1 109.495 7.609 RQM S3 FE4 S1 109.495 7.609 RQM S4 NI S1 120.001 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RQM servalcat 0.4.62 'optimization tool' diff --git a/r/RUO.cif b/r/RUO.cif index 7efd2602e0..a0717547fd 100644 --- a/r/RUO.cif +++ b/r/RUO.cif @@ -7,188 +7,43 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -RUO RUO ruo NON-POLYMER 1 1 '.' +RUO RUO "oxo-centered triruthenium cluster" NON-POLYMER 1 0 . data_comp_RUO -_chem_comp.id RUO -_chem_comp.name "oxo-centered triruthenium cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "O Ru3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2011-01-06 -_chem_comp.pdbx_modified_date 2011-04-22 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 319.209 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code RUO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 3ASE -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBJ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -RUO O1 O1 O O 0 1 N N N N N N -36.161 -2.364 -20.915 O1 RUO 1 -RUO RU1 RU1 RU RU 0 0 N N N N N N -36.420 -1.104 -19.550 RU1 RUO 2 -RUO RU2 RU2 RU RU 0 0 N N N N N N -36.076 -1.796 -22.706 RU2 RUO 3 -RUO RU3 RU3 RU RU 0 0 N N N N N N -35.984 -4.197 -20.505 RU3 RUO 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUO O1 O O -2.00 -35.991 -2.384 -20.918 +RUO RU1 RU RU 0.00 -36.774 -1.056 -19.507 +RUO RU2 RU RU 0.00 -35.180 -1.705 -22.720 +RUO RU3 RU RU 0.00 -35.141 -4.210 -20.255 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -RUO O1 RU1 SING N N 1 2.12 0.2 2.12 0.2 -RUO O1 RU2 SING N N 2 2.09 0.1 2.09 0.1 -RUO O1 RU3 SING N N 3 2.12 0.2 2.12 0.2 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -RUO InChI InChI 1.02 InChI=1S/O.3Ru -RUO InChIKey InChI 1.02 VRRCAPVAMMGJAC-UHFFFAOYSA-N -RUO SMILES_CANONICAL CACTVS 3.370 "[Ru][O]([Ru])[Ru]" -RUO SMILES CACTVS 3.370 "[Ru][O]([Ru])[Ru]" -RUO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 O([Ru])([Ru])[Ru] -RUO SMILES "OpenEye OEToolkits" 1.7.0 O([Ru])([Ru])[Ru] - -_pdbx_chem_comp_audit.comp_id RUO -_pdbx_chem_comp_audit.action_type 'Create component' -_pdbx_chem_comp_audit.date 2011-01-06 -_pdbx_chem_comp_audit.processing_site PDBJ - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -RUO O1 O 0.000 0.000 1 -RUO RU1 Ru 1.298 -0.751 2 -RUO RU2 Ru -1.300 -0.749 3 -RUO RU3 Ru 0.001 1.500 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -RUO O1 RU1 SINGLE NONE 1 -RUO O1 RU2 SINGLE NONE 2 -RUO O1 RU3 SINGLE NONE 3 - -_pdbe_chem_comp_rdkit_properties.comp_id RUO -_pdbe_chem_comp_rdkit_properties.exactmw 321.708 -_pdbe_chem_comp_rdkit_properties.amw 319.209 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 56.424 -_pdbe_chem_comp_rdkit_properties.tpsa 2.700 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.076 -_pdbe_chem_comp_rdkit_properties.CrippenMR 1.085 -_pdbe_chem_comp_rdkit_properties.chi0v 6.683 -_pdbe_chem_comp_rdkit_properties.chi1v 2.562 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.469 -_pdbe_chem_comp_rdkit_properties.chi1n 0.433 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.670 -_pdbe_chem_comp_rdkit_properties.kappa1 5.670 -_pdbe_chem_comp_rdkit_properties.kappa2 2.884 -_pdbe_chem_comp_rdkit_properties.kappa3 9.381 -_pdbe_chem_comp_rdkit_properties.Phi 4.089 - -_pdbe_chem_comp_external_mappings.comp_id RUO -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id RUO - -loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -RUO O1 0.650 -0.032 0.028 ETKDGv3 1 -RUO RU1 -1.272 -1.484 -0.061 ETKDGv3 2 -RUO RU2 -0.954 1.665 -0.035 ETKDGv3 3 -RUO RU3 1.576 -0.150 0.068 ETKDGv3 4 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RUO servalcat 0.4.62 'optimization tool' +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUO O1 RU1 SING 2.09 0.1 2.09 0.1 +RUO O1 RU2 SING 2.09 0.1 2.09 0.1 +RUO O1 RU3 SING 2.12 0.2 2.12 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUO acedrg 302 'dictionary generator' +RUO 'acedrg_database' 12 'data source' +RUO rdkit 2019.09.1 'Chemoinformatics tool' +RUO servalcat 0.4.92 'optimization tool' +RUO metalCoord 0.1.51 'metal coordination analysis' diff --git a/s/S3F.cif b/s/S3F.cif index 7e32b6f445..d4f34a25a1 100644 --- a/s/S3F.cif +++ b/s/S3F.cif @@ -7,239 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S3F S3F s3f NON-POLYMER 1 1 '.' +S3F S3F "oxidized [Fe4-S3] cluster" NON-POLYMER 4 0 . data_comp_S3F -_chem_comp.id S3F -_chem_comp.name "oxidized [Fe4-S3] cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 O S3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2013-01-30 -_chem_comp.pdbx_modified_date 2014-03-28 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 335.574 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code S3F -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 4IUB -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -S3F S2 S2 S S 0 1 N N N N N N 13.701 1.756 -16.336 S2 S3F 1 -S3F FE2 FE2 FE FE 0 0 N N N N N N 13.511 1.220 -18.602 FE2 S3F 2 -S3F S3 S3 S S 0 1 N N N N N N 14.025 3.165 -19.517 S3 S3F 3 -S3F FE3 FE3 FE FE 0 0 N N N N N N 14.790 3.374 -17.442 FE3 S3F 4 -S3F S1 S1 S S 0 1 N N N N N N 11.429 0.484 -19.062 S1 S3F 5 -S3F FE1 FE1 FE FE 0 0 N N N N N N 11.597 1.964 -17.083 FE1 S3F 6 -S3F O1 O1 O O 0 1 N N N N N N 11.804 3.289 -15.862 O1 S3F 7 -S3F FE4 FE4 FE FE 0 0 N N N N N N 10.216 2.367 -19.800 FE4 S3F 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S3F S2 S S -2.00 13.592 1.560 -16.333 +S3F FE2 FE FE 0.00 13.624 1.237 -18.581 +S3F S3 S S -2.00 13.943 3.223 -19.633 +S3F FE3 FE FE 0.00 14.615 3.254 -17.465 +S3F S1 S S -2.00 11.467 0.579 -18.842 +S3F FE1 FE FE 0.00 11.446 2.132 -17.086 +S3F O1 O O -2.00 11.351 3.502 -15.643 +S3F FE4 FE FE 0.00 10.303 2.310 -19.658 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -S3F FE4 S1 SING N N 1 2.33 0.05 2.33 0.05 -S3F S3 FE2 SING N N 2 2.27 0.04 2.27 0.04 -S3F S3 FE3 SING N N 3 2.28 0.04 2.28 0.04 -S3F S1 FE2 SING N N 4 2.27 0.04 2.27 0.04 -S3F S1 FE1 SING N N 5 2.3 0.09 2.3 0.09 -S3F FE2 S2 SING N N 6 2.27 0.04 2.27 0.04 -S3F FE3 S2 SING N N 7 2.27 0.04 2.27 0.04 -S3F FE1 S2 SING N N 8 2.3 0.09 2.3 0.09 -S3F FE1 O1 SING N N 9 1.99 0.13 1.99 0.13 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -S3F InChI InChI 1.03 InChI=1S/4Fe.H2O.3S/h;;;;1H2;;;/q;;;+1;;;;/p-1 -S3F InChIKey InChI 1.03 ROWMPBKAWWBNCP-UHFFFAOYSA-M -S3F SMILES_CANONICAL CACTVS 3.370 O|[Fe]|1S|2[Fe]S[Fe]|2S|1[Fe] -S3F SMILES CACTVS 3.370 O|[Fe]|1S|2[Fe]S[Fe]|2S|1[Fe] -S3F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]" -S3F SMILES "OpenEye OEToolkits" 1.7.6 "[O][Fe]1[S]([Fe]2[S]1[Fe]S2)[Fe]" - -_pdbx_chem_comp_identifier.comp_id S3F -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.7.6 -_pdbx_chem_comp_identifier.identifier -(2-$l^{1}-oxidanyl-1$l^{3},3$l^{3},5-trithia-2$l^{3},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-3-yl)iron - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -S3F 'Create component' 2013-01-30 RCSB -S3F 'Modify synonyms' 2013-02-27 RCSB -S3F 'Initial release' 2014-04-02 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -S3F S2 S -0.641 0.749 1 -S3F FE2 Fe -0.640 -0.751 2 -S3F S3 S -2.140 -0.752 3 -S3F FE3 Fe -2.141 0.748 4 -S3F S1 S 0.860 -0.749 5 -S3F FE1 Fe 0.859 0.751 6 -S3F O1 O 1.919 1.812 7 -S3F FE4 Fe 1.922 -1.809 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -S3F S1 FE4 SINGLE BEGINWEDGE 1 -S3F S3 FE2 SINGLE NONE 2 -S3F S3 FE3 SINGLE NONE 3 -S3F S1 FE2 SINGLE NONE 4 -S3F S1 FE1 SINGLE NONE 5 -S3F FE2 S2 SINGLE NONE 6 -S3F FE3 S2 SINGLE NONE 7 -S3F FE1 S2 SINGLE NONE 8 -S3F FE1 O1 SINGLE NONE 9 - -_pdbe_chem_comp_substructure.comp_id S3F -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe][SH][Fe]12' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.HS.2S/h;;;1H;;' -_pdbe_chem_comp_substructure.substructure_inchikeys WXVHSSIEAWUYFF-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -S3F S2 S1 1 -S3F FE2 S1 1 -S3F S3 S1 1 -S3F FE3 S1 1 -S3F S1 S1 1 -S3F FE1 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id S3F -_pdbe_chem_comp_rdkit_properties.exactmw 335.651 -_pdbe_chem_comp_rdkit_properties.amw 335.580 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 1 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 2 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 73.793 -_pdbe_chem_comp_rdkit_properties.tpsa 19.900 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.816 -_pdbe_chem_comp_rdkit_properties.CrippenMR 23.459 -_pdbe_chem_comp_rdkit_properties.chi0v 9.913 -_pdbe_chem_comp_rdkit_properties.chi1v 14.878 -_pdbe_chem_comp_rdkit_properties.chi2v 58.437 -_pdbe_chem_comp_rdkit_properties.chi3v 58.437 -_pdbe_chem_comp_rdkit_properties.chi4v 78.866 -_pdbe_chem_comp_rdkit_properties.chi0n 3.047 -_pdbe_chem_comp_rdkit_properties.chi1n 1.299 -_pdbe_chem_comp_rdkit_properties.chi2n 0.437 -_pdbe_chem_comp_rdkit_properties.chi3n 0.437 -_pdbe_chem_comp_rdkit_properties.chi4n 0.200 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.088 -_pdbe_chem_comp_rdkit_properties.kappa1 7.722 -_pdbe_chem_comp_rdkit_properties.kappa2 2.853 -_pdbe_chem_comp_rdkit_properties.kappa3 1.025 -_pdbe_chem_comp_rdkit_properties.Phi 2.754 - -_pdbe_chem_comp_external_mappings.comp_id S3F -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id S3F +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S3F FE4 S1 SING 2.24 0.03 2.24 0.03 +S3F S3 FE2 SING 2.27 0.04 2.27 0.04 +S3F S3 FE3 SING 2.27 0.04 2.27 0.04 +S3F S1 FE2 SING 2.28 0.04 2.28 0.04 +S3F S1 FE1 SING 2.3 0.09 2.3 0.09 +S3F FE2 S2 SING 2.28 0.04 2.28 0.04 +S3F FE3 S2 SING 2.28 0.04 2.28 0.04 +S3F FE1 S2 SING 2.3 0.09 2.3 0.09 +S3F FE1 O1 SING 1.99 0.13 1.99 0.13 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -S3F S2 -1.084 0.624 1.092 ETKDGv3 1 -S3F FE2 -0.264 -0.319 -1.189 ETKDGv3 2 -S3F S3 -0.724 -2.401 -0.441 ETKDGv3 3 -S3F FE3 -1.366 -0.777 1.218 ETKDGv3 4 -S3F S1 1.390 0.389 -1.357 ETKDGv3 5 -S3F FE1 0.350 1.792 0.350 ETKDGv3 6 -S3F O1 -0.354 1.331 -0.198 ETKDGv3 7 -S3F FE4 2.053 -0.638 0.525 ETKDGv3 8 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S3F acedrg 302 'dictionary generator' +S3F 'acedrg_database' 12 'data source' +S3F rdkit 2019.09.1 'Chemoinformatics tool' +S3F servalcat 0.4.92 'optimization tool' +S3F metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -255,10 +72,3 @@ S3F S2 FE2 S3 109.495 7.609 S3F S2 FE2 S1 109.495 7.609 S3F S3 FE2 S1 109.495 7.609 S3F S2 FE3 S3 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S3F servalcat 0.4.62 'optimization tool' diff --git a/s/S5Q.cif b/s/S5Q.cif index 4e0bcf42de..ef6fbe088d 100644 --- a/s/S5Q.cif +++ b/s/S5Q.cif @@ -7,316 +7,87 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -S5Q S5Q s5q NON-POLYMER 1 1 '.' +S5Q S5Q "FeFe cofactor" NON-POLYMER 10 0 . data_comp_S5Q -_chem_comp.id S5Q -_chem_comp.name "FeFe cofactor" -_chem_comp.type non-polymer -_chem_comp.formula "C Fe8 S9" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -4 -_chem_comp.pdbx_initial_date 2022-12-13 -_chem_comp.pdbx_modified_date 2023-06-09 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 747.356 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code S5Q -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 8BOQ -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -S5Q S4B S1 S S -1 1 N N N N N N -13.321 1.578 52.755 S4B S5Q 1 -S5Q FE8 FE1 FE FE 0 0 N N N N N N -14.067 1.849 50.550 FE8 S5Q 2 -S5Q FE5 FE2 FE FE 0 0 N N N N N N -15.380 2.305 53.074 FE5 S5Q 3 -S5Q S3A S2 S S 0 1 N N N N N N -15.865 3.419 54.975 S3A S5Q 4 -S5Q FE7 FE3 FE FE 0 0 N N N N N N -14.654 -0.166 52.475 FE7 S5Q 5 -S5Q S5A S3 S S 0 1 N N N N N N -14.340 -2.054 53.699 S5A S5Q 6 -S5Q S3B S4 S S -1 1 N N N N N N -15.150 -0.226 50.266 S3B S5Q 7 -S5Q FE6 FE4 FE FE 0 0 N N N N N N -16.749 0.889 51.306 FE6 S5Q 8 -S5Q S2B S5 S S 0 1 N N N N N N -18.816 0.244 51.099 S2B S5Q 9 -S5Q S1B S6 S S -1 1 N N N N N N -16.044 2.984 51.044 S1B S5Q 10 -S5Q CX C1 C C 2 1 N N N N N N -16.375 0.584 53.272 CX S5Q 11 -S5Q FE4 FE5 FE FE 0 0 N N N N N N -16.929 1.473 54.953 FE4 S5Q 12 -S5Q S1A S7 S S -1 1 N N N N N N -19.227 1.363 54.868 S1A S5Q 13 -S5Q S4A S8 S S -1 1 N N N N N N -16.198 -0.031 56.558 S4A S5Q 14 -S5Q FE1 FE6 FE FE 0 0 N N N N N N -18.316 -0.533 55.879 FE1 S5Q 15 -S5Q FE3 FE7 FE FE 0 0 N N N N N N -16.147 -0.988 54.496 FE3 S5Q 16 -S5Q S2A S9 S S -1 1 N N N N N N -18.187 -1.977 54.173 S2A S5Q 17 -S5Q FE2 FE8 FE FE 0 0 N N N N N N -18.295 0.093 53.250 FE2 S5Q 18 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +S5Q S4B S S -2.00 -13.198 1.651 52.819 +S5Q FE8 FE FE 0.00 -14.166 1.902 50.404 +S5Q FE5 FE FE 0.00 -15.321 2.528 53.031 +S5Q S3A S S -2.00 -16.013 3.438 55.067 +S5Q FE7 FE FE 0.00 -14.425 -0.248 52.348 +S5Q S5A S S -2.00 -14.279 -2.064 53.794 +S5Q S3B S S -2.00 -15.266 -0.379 50.183 +S5Q FE6 FE FE 0.00 -16.688 0.879 51.388 +S5Q S2B S S -2.00 -18.835 0.383 50.941 +S5Q S1B S S -2.00 -16.326 3.066 51.010 +S5Q CX C C -4.00 -16.296 0.484 53.291 +S5Q FE4 FE FE 0.00 -16.936 1.391 54.938 +S5Q S1A S S -2.00 -19.172 1.603 54.815 +S5Q S4A S S -2.00 -16.283 0.084 56.648 +S5Q FE1 FE FE 0.00 -18.208 -0.352 55.482 +S5Q FE3 FE FE 0.00 -16.241 -1.217 54.715 +S5Q S2A S S -2.00 -18.252 -2.127 54.018 +S5Q FE2 FE FE 0.00 -18.532 0.028 53.229 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -S5Q S4B FE8 SING N N 1 2.36 0.12 2.36 0.12 -S5Q S4B FE5 SING N N 2 2.33 0.04 2.33 0.04 -S5Q S4B FE7 SING N N 3 2.33 0.04 2.33 0.04 -S5Q FE8 S3B SING N N 4 2.36 0.12 2.36 0.12 -S5Q FE8 S1B SING N N 5 2.36 0.12 2.36 0.12 -S5Q FE5 S3A SING N N 6 2.33 0.04 2.33 0.04 -S5Q FE5 S1B SING N N 7 2.33 0.04 2.33 0.04 -S5Q FE5 CX SING N N 8 2.0 0.13 2.0 0.13 -S5Q S3A FE4 SING N N 9 2.25 0.01 2.25 0.01 -S5Q FE7 S5A SING N N 10 2.33 0.04 2.33 0.04 -S5Q FE7 S3B SING N N 11 2.33 0.04 2.33 0.04 -S5Q FE7 CX SING N N 12 2.0 0.13 2.0 0.13 -S5Q S5A FE3 SING N N 13 2.33 0.04 2.33 0.04 -S5Q S3B FE6 SING N N 14 2.25 0.01 2.25 0.01 -S5Q FE6 S2B SING N N 15 2.25 0.01 2.25 0.01 -S5Q FE6 S1B SING N N 16 2.25 0.01 2.25 0.01 -S5Q FE6 CX SING N N 17 2.04 0.06 2.04 0.06 -S5Q S2B FE2 SING N N 18 2.33 0.04 2.33 0.04 -S5Q CX FE4 SING N N 19 2.04 0.06 2.04 0.06 -S5Q CX FE3 SING N N 20 2.0 0.13 2.0 0.13 -S5Q CX FE2 SING N N 21 2.0 0.13 2.0 0.13 -S5Q FE4 S1A SING N N 22 2.25 0.01 2.25 0.01 -S5Q FE4 S4A SING N N 23 2.25 0.01 2.25 0.01 -S5Q S1A FE1 SING N N 24 2.27 0.04 2.27 0.04 -S5Q S1A FE2 SING N N 25 2.33 0.04 2.33 0.04 -S5Q S4A FE1 SING N N 26 2.28 0.04 2.28 0.04 -S5Q S4A FE3 SING N N 27 2.33 0.04 2.33 0.04 -S5Q FE1 S2A SING N N 28 2.28 0.04 2.28 0.04 -S5Q FE3 S2A SING N N 29 2.33 0.04 2.33 0.04 -S5Q S2A FE2 SING N N 30 2.33 0.04 2.33 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -S5Q InChI InChI 1.06 InChI=1S/C.8Fe.9S/q+2;;;;;;;;;;;;6*-1 -S5Q InChIKey InChI 1.06 ARHQIUGQOSHZFD-UHFFFAOYSA-N -S5Q SMILES_CANONICAL CACTVS 3.385 S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57 -S5Q SMILES CACTVS 3.385 S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57 -S5Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]32[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-]8[Fe]9[S-]12" -S5Q SMILES "OpenEye OEToolkits" 3.1.0.0 "[C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]32[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-]8[Fe]9[S-]12" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -S5Q 'Create component' 2022-12-13 PDBE -S5Q 'Initial release' 2023-06-14 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -S5Q S4B S 0.000 0.000 1 -S5Q FE8 Fe 1.500 0.000 2 -S5Q FE5 Fe 0.000 1.500 3 -S5Q S3A S -0.000 3.000 4 -S5Q FE7 Fe 0.394 0.638 5 -S5Q S5A S -3.000 0.000 6 -S5Q S3B S 1.894 0.638 7 -S5Q FE6 Fe 1.894 2.138 8 -S5Q S2B S 0.291 2.363 9 -S5Q S1B S 1.500 1.500 10 -S5Q CX C 0.394 2.138 11 -S5Q FE4 Fe -1.500 3.000 12 -S5Q S1A S -0.439 4.061 13 -S5Q S4A S -3.000 3.000 14 -S5Q FE1 Fe -4.500 3.000 15 -S5Q FE3 Fe -3.000 1.500 16 -S5Q S2A S -4.500 1.500 17 -S5Q FE2 Fe -1.500 3.000 18 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -S5Q S4B FE8 SINGLE NONE 1 -S5Q S4B FE5 SINGLE NONE 2 -S5Q S4B FE7 SINGLE NONE 3 -S5Q FE8 S3B SINGLE NONE 4 -S5Q FE8 S1B SINGLE NONE 5 -S5Q FE5 S3A SINGLE BEGINWEDGE 6 -S5Q FE5 S1B SINGLE NONE 7 -S5Q FE5 CX SINGLE NONE 8 -S5Q FE4 S3A SINGLE BEGINWEDGE 9 -S5Q FE7 S5A SINGLE BEGINDASH 10 -S5Q FE7 S3B SINGLE NONE 11 -S5Q FE7 CX SINGLE NONE 12 -S5Q FE3 S5A SINGLE BEGINWEDGE 13 -S5Q S3B FE6 SINGLE NONE 14 -S5Q FE6 S2B SINGLE BEGINWEDGE 15 -S5Q FE6 S1B SINGLE NONE 16 -S5Q FE6 CX SINGLE NONE 17 -S5Q FE2 S2B SINGLE BEGINDASH 18 -S5Q CX FE4 SINGLE NONE 19 -S5Q CX FE3 SINGLE NONE 20 -S5Q CX FE2 SINGLE NONE 21 -S5Q FE4 S1A SINGLE NONE 22 -S5Q FE4 S4A SINGLE NONE 23 -S5Q S1A FE1 SINGLE NONE 24 -S5Q S1A FE2 SINGLE NONE 25 -S5Q S4A FE1 SINGLE NONE 26 -S5Q S4A FE3 SINGLE NONE 27 -S5Q FE1 S2A SINGLE NONE 28 -S5Q FE3 S2A SINGLE NONE 29 -S5Q S2A FE2 SINGLE NONE 30 - -_pdbe_chem_comp_substructure.comp_id S5Q -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles -'S1[Fe@]23[S-]4[Fe]5[S-]2[Fe@]26S[Fe@]78[S-]9[Fe]%10[S-]%11[Fe@]19[C+2]3721[Fe@]%11(S[Fe@]41[S-]56)[S-]%108' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/C.8Fe.9S/q+2;;;;;;;;;;;;6*-1' -_pdbe_chem_comp_substructure.substructure_inchikeys ARHQIUGQOSHZFD-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -S5Q S4B S1 1 -S5Q FE8 S1 1 -S5Q FE5 S1 1 -S5Q S3A S1 1 -S5Q FE7 S1 1 -S5Q S5A S1 1 -S5Q S3B S1 1 -S5Q FE6 S1 1 -S5Q S2B S1 1 -S5Q S1B S1 1 -S5Q CX S1 1 -S5Q FE4 S1 1 -S5Q S1A S1 1 -S5Q S4A S1 1 -S5Q FE1 S1 1 -S5Q FE3 S1 1 -S5Q S2A S1 1 -S5Q FE2 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id S5Q -_pdbe_chem_comp_rdkit_properties.exactmw 747.230 -_pdbe_chem_comp_rdkit_properties.amw 747.374 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 9 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 18 -_pdbe_chem_comp_rdkit_properties.NumAtoms 18 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 15 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 15 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 15 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 15 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 133.266 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.991 -_pdbe_chem_comp_rdkit_properties.CrippenMR 70.206 -_pdbe_chem_comp_rdkit_properties.chi0v 23.185 -_pdbe_chem_comp_rdkit_properties.chi1v 47.222 -_pdbe_chem_comp_rdkit_properties.chi2v 423.905 -_pdbe_chem_comp_rdkit_properties.chi3v 423.905 -_pdbe_chem_comp_rdkit_properties.chi4v 1137.542 -_pdbe_chem_comp_rdkit_properties.chi0n 7.003 -_pdbe_chem_comp_rdkit_properties.chi1n 4.525 -_pdbe_chem_comp_rdkit_properties.chi2n 4.812 -_pdbe_chem_comp_rdkit_properties.chi3n 4.812 -_pdbe_chem_comp_rdkit_properties.chi4n 4.537 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 7.306 -_pdbe_chem_comp_rdkit_properties.kappa1 10.742 -_pdbe_chem_comp_rdkit_properties.kappa2 1.814 -_pdbe_chem_comp_rdkit_properties.kappa3 0.260 -_pdbe_chem_comp_rdkit_properties.Phi 1.083 - -_pdbe_chem_comp_external_mappings.comp_id S5Q -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id S5Q +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +S5Q S4B FE8 SING 2.36 0.12 2.36 0.12 +S5Q S4B FE5 SING 2.33 0.04 2.33 0.04 +S5Q S4B FE7 SING 2.33 0.04 2.33 0.04 +S5Q FE8 S3B SING 2.36 0.12 2.36 0.12 +S5Q FE8 S1B SING 2.36 0.12 2.36 0.12 +S5Q FE5 S3A SING 2.33 0.04 2.33 0.04 +S5Q FE5 S1B SING 2.33 0.04 2.33 0.04 +S5Q FE5 CX SING 2.0 0.13 2.0 0.13 +S5Q S3A FE4 SING 2.25 0.01 2.25 0.01 +S5Q FE7 S5A SING 2.33 0.04 2.33 0.04 +S5Q FE7 S3B SING 2.33 0.04 2.33 0.04 +S5Q FE7 CX SING 2.0 0.13 2.0 0.13 +S5Q S5A FE3 SING 2.33 0.04 2.33 0.04 +S5Q S3B FE6 SING 2.25 0.01 2.25 0.01 +S5Q FE6 S2B SING 2.25 0.01 2.25 0.01 +S5Q FE6 S1B SING 2.25 0.01 2.25 0.01 +S5Q FE6 CX SING 2.04 0.06 2.04 0.06 +S5Q S2B FE2 SING 2.33 0.04 2.33 0.04 +S5Q CX FE4 SING 2.04 0.06 2.04 0.06 +S5Q CX FE3 SING 2.0 0.13 2.0 0.13 +S5Q CX FE2 SING 2.0 0.13 2.0 0.13 +S5Q FE4 S1A SING 2.25 0.01 2.25 0.01 +S5Q FE4 S4A SING 2.25 0.01 2.25 0.01 +S5Q S1A FE1 SING 2.27 0.04 2.27 0.04 +S5Q S1A FE2 SING 2.33 0.04 2.33 0.04 +S5Q S4A FE1 SING 2.28 0.04 2.28 0.04 +S5Q S4A FE3 SING 2.33 0.04 2.33 0.04 +S5Q FE1 S2A SING 2.28 0.04 2.28 0.04 +S5Q FE3 S2A SING 2.33 0.04 2.33 0.04 +S5Q S2A FE2 SING 2.33 0.04 2.33 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -S5Q S4B -1.991 -1.436 1.117 ETKDGv3 1 -S5Q FE8 -3.416 -1.058 -0.342 ETKDGv3 2 -S5Q FE5 -0.562 -1.631 1.154 ETKDGv3 3 -S5Q S3A 1.104 -2.844 0.060 ETKDGv3 4 -S5Q FE7 -1.646 1.079 0.705 ETKDGv3 5 -S5Q S5A -0.372 1.571 2.596 ETKDGv3 6 -S5Q S3B -2.650 0.915 -0.178 ETKDGv3 7 -S5Q FE6 -1.158 -0.715 -1.589 ETKDGv3 8 -S5Q S2B -0.735 1.301 -2.685 ETKDGv3 9 -S5Q S1B -1.822 -1.182 -1.632 ETKDGv3 10 -S5Q CX -0.001 0.010 -0.009 ETKDGv3 11 -S5Q FE4 1.538 -0.873 -1.111 ETKDGv3 12 -S5Q S1A 2.447 -0.015 -1.183 ETKDGv3 13 -S5Q S4A 2.182 -0.294 1.556 ETKDGv3 14 -S5Q FE1 3.446 0.863 0.431 ETKDGv3 15 -S5Q FE3 1.316 0.321 1.581 ETKDGv3 16 -S5Q S2A 1.812 2.110 0.325 ETKDGv3 17 -S5Q FE2 0.507 1.876 -0.796 ETKDGv3 18 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +S5Q acedrg 302 'dictionary generator' +S5Q 'acedrg_database' 12 'data source' +S5Q rdkit 2019.09.1 'Chemoinformatics tool' +S5Q servalcat 0.4.92 'optimization tool' +S5Q metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -367,10 +138,3 @@ S5Q CX FE7 S4B 90.0 5.0 S5Q S3B FE8 S1B 90.0 5.0 S5Q S3B FE8 S4B 90.0 5.0 S5Q S1B FE8 S4B 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S5Q servalcat 0.4.62 'optimization tool' diff --git a/s/SF3.cif b/s/SF3.cif index c483bf77ff..9e8b445c91 100644 --- a/s/SF3.cif +++ b/s/SF3.cif @@ -7,237 +7,54 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SF3 SF3 sf3 NON-POLYMER 1 1 '.' +SF3 SF3 "FE4-S3 CLUSTER" NON-POLYMER 3 0 . data_comp_SF3 -_chem_comp.id SF3 -_chem_comp.name "FE4-S3 CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 S3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2002-12-23 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces FS3 -_chem_comp.formula_weight 319.575 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code SF3 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1OA0 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -SF3 FE1 FE1 FE FE 0 0 N N N N N N 48.514 33.890 38.987 FE1 SF3 1 -SF3 FE3 FE3 FE FE 0 0 N N N N N N 50.404 31.888 39.086 FE3 SF3 2 -SF3 FE4 FE4 FE FE 0 0 N N N N N N 50.671 35.529 38.114 FE4 SF3 3 -SF3 FE7 FE7 FE FE 0 0 N N N N N N 47.784 34.962 35.236 FE7 SF3 4 -SF3 S1 S1 S S 0 1 N N N N N N 48.385 31.738 38.178 S1 SF3 5 -SF3 S2 S2 S S 0 1 N N N N N N 48.421 35.618 37.403 S2 SF3 6 -SF3 S3 S3 S S 0 1 N N N N N N 50.686 33.952 39.841 S3 SF3 7 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SF3 FE1 FE FE 0.00 48.642 33.875 38.983 +SF3 FE3 FE FE 0.00 50.367 31.900 39.050 +SF3 FE4 FE FE 0.00 50.570 35.438 38.146 +SF3 FE7 FE FE 0.00 47.833 35.012 35.250 +SF3 S1 S S -2.00 48.335 31.833 38.040 +SF3 S2 S S -2.00 48.430 35.490 37.388 +SF3 S3 S S -2.00 50.728 33.986 39.896 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -SF3 FE1 S1 SING N N 1 2.27 0.04 2.27 0.04 -SF3 FE1 S2 SING N N 2 2.28 0.04 2.28 0.04 -SF3 FE1 S3 SING N N 3 2.27 0.04 2.27 0.04 -SF3 FE3 S1 SING N N 4 2.27 0.04 2.27 0.04 -SF3 FE3 S3 SING N N 5 2.27 0.04 2.27 0.04 -SF3 FE4 S2 SING N N 6 2.28 0.04 2.28 0.04 -SF3 FE4 S3 SING N N 7 2.28 0.04 2.28 0.04 -SF3 FE7 S2 SING N N 8 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -SF3 InChI InChI 1.06 InChI=1S/4Fe.3S -SF3 InChIKey InChI 1.06 QQACTBFBZNWJMV-UHFFFAOYSA-N -SF3 SMILES_CANONICAL CACTVS 3.385 "[Fe]S[Fe]S[Fe]S[Fe]" -SF3 SMILES CACTVS 3.385 "[Fe]S[Fe]S[Fe]S[Fe]" -SF3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe][S@@]2[Fe]1[S@@]([Fe]2)[Fe] -SF3 SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe][S]2[Fe]1[S]([Fe]2)[Fe] - -_pdbx_chem_comp_identifier.comp_id SF3 -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 2.0.7 -_pdbx_chem_comp_identifier.identifier -"[(1~{S},3~{R})-1$l^{3},3$l^{3},5-trithia-2$l^{2},4$l^{3},6$l^{2}-triferrabicyclo[2.2.0]hexan-3-yl]iron" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -SF3 'Create component' 2002-12-23 EBI -SF3 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -SF3 FE1 Fe 0.365 0.492 1 -SF3 FE3 Fe 1.867 -1.007 2 -SF3 FE4 Fe -1.133 -1.010 3 -SF3 FE7 Fe -2.196 1.550 4 -SF3 S1 S 1.865 0.493 5 -SF3 S2 S -1.135 0.490 6 -SF3 S3 S 0.367 -1.008 7 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -SF3 FE1 S1 SINGLE NONE 1 -SF3 FE1 S2 SINGLE NONE 2 -SF3 FE1 S3 SINGLE NONE 3 -SF3 FE3 S1 SINGLE NONE 4 -SF3 FE3 S3 SINGLE NONE 5 -SF3 FE4 S2 SINGLE NONE 6 -SF3 FE4 S3 SINGLE NONE 7 -SF3 FE7 S2 SINGLE NONE 8 - -_pdbe_chem_comp_substructure.comp_id SF3 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe][S]2[Fe][SH][Fe]12' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.HS.2S/h;;;1H;;' -_pdbe_chem_comp_substructure.substructure_inchikeys WXVHSSIEAWUYFF-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -SF3 FE1 S1 1 -SF3 FE3 S1 1 -SF3 FE4 S1 1 -SF3 S1 S1 1 -SF3 S2 S1 1 -SF3 S3 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id SF3 -_pdbe_chem_comp_rdkit_properties.exactmw 319.656 -_pdbe_chem_comp_rdkit_properties.amw 319.581 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 2 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 70.326 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.935 -_pdbe_chem_comp_rdkit_properties.CrippenMR 22.773 -_pdbe_chem_comp_rdkit_properties.chi0v 9.505 -_pdbe_chem_comp_rdkit_properties.chi1v 14.283 -_pdbe_chem_comp_rdkit_properties.chi2v 54.187 -_pdbe_chem_comp_rdkit_properties.chi3v 54.187 -_pdbe_chem_comp_rdkit_properties.chi4v 72.360 -_pdbe_chem_comp_rdkit_properties.chi0n 2.639 -_pdbe_chem_comp_rdkit_properties.chi1n 1.155 -_pdbe_chem_comp_rdkit_properties.chi2n 0.354 -_pdbe_chem_comp_rdkit_properties.chi3n 0.354 -_pdbe_chem_comp_rdkit_properties.chi4n 0.158 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.128 -_pdbe_chem_comp_rdkit_properties.kappa1 6.815 -_pdbe_chem_comp_rdkit_properties.kappa2 2.635 -_pdbe_chem_comp_rdkit_properties.kappa3 1.145 -_pdbe_chem_comp_rdkit_properties.Phi 2.565 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -SF3 UniChem PDBe F4S -SF3 UniChem PDBe SF3 -SF3 UniChem PDBe VV2 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SF3 FE1 S1 SING 2.27 0.04 2.27 0.04 +SF3 FE1 S2 SING 2.28 0.04 2.28 0.04 +SF3 FE1 S3 SING 2.28 0.04 2.28 0.04 +SF3 FE3 S1 SING 2.27 0.04 2.27 0.04 +SF3 FE3 S3 SING 2.28 0.04 2.28 0.04 +SF3 FE4 S2 SING 2.27 0.04 2.27 0.04 +SF3 FE4 S3 SING 2.28 0.04 2.28 0.04 +SF3 FE7 S2 SING 2.27 0.04 2.27 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -SF3 FE1 -0.156 0.546 1.212 ETKDGv3 1 -SF3 FE3 -2.455 -0.548 0.356 ETKDGv3 2 -SF3 FE4 0.231 -0.455 -1.283 ETKDGv3 3 -SF3 FE7 2.590 0.399 0.313 ETKDGv3 4 -SF3 S1 -0.504 1.454 -0.717 ETKDGv3 5 -SF3 S2 0.993 -0.907 -0.571 ETKDGv3 6 -SF3 S3 -0.699 -0.490 0.690 ETKDGv3 7 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SF3 acedrg 302 'dictionary generator' +SF3 'acedrg_database' 12 'data source' +SF3 rdkit 2019.09.1 'Chemoinformatics tool' +SF3 servalcat 0.4.92 'optimization tool' +SF3 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -251,10 +68,3 @@ SF3 S3 FE1 S2 109.495 7.609 SF3 S1 FE1 S2 109.495 7.609 SF3 S3 FE3 S1 109.495 7.609 SF3 S3 FE4 S2 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SF3 servalcat 0.4.62 'optimization tool' diff --git a/s/SF4.cif b/s/SF4.cif index afa0938350..34457387bd 100644 --- a/s/SF4.cif +++ b/s/SF4.cif @@ -7,244 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SF4 SF4 sf4 NON-POLYMER 1 1 '.' +SF4 SF4 "IRON/SULFUR CLUSTER" NON-POLYMER 4 0 . data_comp_SF4 -_chem_comp.id SF4 -_chem_comp.name "IRON/SULFUR CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces FS4 -_chem_comp.formula_weight 351.640 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code SF4 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code ? -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site EBI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -SF4 FE1 FE1 FE FE 0 0 N N N N N N 40.971 -0.019 22.669 FE1 SF4 1 -SF4 FE2 FE2 FE FE 0 0 N N N N N N 39.556 2.319 22.804 FE2 SF4 2 -SF4 FE3 FE3 FE FE 0 0 N N N N N N 42.077 2.161 23.861 FE3 SF4 3 -SF4 FE4 FE4 FE FE 0 0 N N N N N N 41.784 2.135 21.145 FE4 SF4 4 -SF4 S1 S1 S S 0 1 N N N N N N 41.280 3.945 22.608 S1 SF4 5 -SF4 S2 S2 S S 0 1 N N N N N N 43.172 0.784 22.346 S2 SF4 6 -SF4 S3 S3 S S 0 1 N N N N N N 39.722 0.875 20.827 S3 SF4 7 -SF4 S4 S4 S S 0 1 N N N N N N 40.141 1.060 24.575 S4 SF4 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SF4 FE1 FE FE 0.00 40.983 0.161 22.643 +SF4 FE2 FE FE 0.00 39.717 2.289 22.751 +SF4 FE3 FE FE 0.00 41.979 2.137 23.752 +SF4 FE4 FE FE 0.00 41.705 2.107 21.289 +SF4 S1 S S -2.00 41.263 3.939 22.554 +SF4 S2 S S -2.00 43.171 0.751 22.389 +SF4 S3 S S -2.00 39.769 0.971 20.891 +SF4 S4 S S -2.00 40.187 1.021 24.587 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -SF4 FE1 S2 SING N N 1 2.27 0.04 2.27 0.04 -SF4 FE1 S3 SING N N 2 2.28 0.04 2.28 0.04 -SF4 FE1 S4 SING N N 3 2.27 0.04 2.27 0.04 -SF4 FE2 S1 SING N N 4 2.27 0.04 2.27 0.04 -SF4 FE2 S3 SING N N 5 2.27 0.04 2.27 0.04 -SF4 FE2 S4 SING N N 6 2.28 0.04 2.28 0.04 -SF4 FE3 S1 SING N N 7 2.27 0.04 2.27 0.04 -SF4 FE3 S2 SING N N 8 2.27 0.04 2.27 0.04 -SF4 FE3 S4 SING N N 9 2.28 0.04 2.28 0.04 -SF4 FE4 S1 SING N N 10 2.28 0.04 2.28 0.04 -SF4 FE4 S2 SING N N 11 2.27 0.04 2.27 0.04 -SF4 FE4 S3 SING N N 12 2.27 0.04 2.27 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -SF4 InChI InChI 1.06 InChI=1S/4Fe.4S -SF4 InChIKey InChI 1.06 LJBDFODJNLIPKO-UHFFFAOYSA-N -SF4 SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2 -SF4 SMILES CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Fe]2 -SF4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45" -SF4 SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -SF4 'Create component' 1999-07-08 EBI -SF4 'Modify descriptor' 2023-09-23 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -SF4 FE1 Fe 0.000 0.000 1 -SF4 FE2 Fe 0.394 2.138 2 -SF4 FE3 Fe 1.894 0.638 3 -SF4 FE4 Fe 1.500 1.500 4 -SF4 S1 S 1.894 2.138 5 -SF4 S2 S 1.500 0.000 6 -SF4 S3 S 0.000 1.500 7 -SF4 S4 S 0.394 0.638 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -SF4 FE1 S2 SINGLE NONE 1 -SF4 FE1 S3 SINGLE NONE 2 -SF4 FE1 S4 SINGLE NONE 3 -SF4 FE2 S1 SINGLE NONE 4 -SF4 FE2 S3 SINGLE NONE 5 -SF4 FE2 S4 SINGLE NONE 6 -SF4 FE3 S1 SINGLE NONE 7 -SF4 FE3 S2 SINGLE NONE 8 -SF4 FE3 S4 SINGLE NONE 9 -SF4 FE4 S1 SINGLE NONE 10 -SF4 FE4 S2 SINGLE NONE 11 -SF4 FE4 S3 SINGLE NONE 12 - -_pdbe_chem_comp_substructure.comp_id SF4 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles '[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe]41' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.4S -_pdbe_chem_comp_substructure.substructure_inchikeys LJBDFODJNLIPKO-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -SF4 FE1 S1 1 -SF4 FE2 S1 1 -SF4 FE3 S1 1 -SF4 FE4 S1 1 -SF4 S1 S1 1 -SF4 S2 S1 1 -SF4 S3 S1 1 -SF4 S4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id SF4 -_pdbe_chem_comp_rdkit_properties.exactmw 351.628 -_pdbe_chem_comp_rdkit_properties.amw 351.648 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 65.017 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.583 -_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 -_pdbe_chem_comp_rdkit_properties.chi0v 10.730 -_pdbe_chem_comp_rdkit_properties.chi1v 21.424 -_pdbe_chem_comp_rdkit_properties.chi2v 153.000 -_pdbe_chem_comp_rdkit_properties.chi3v 153.000 -_pdbe_chem_comp_rdkit_properties.chi4v 326.940 -_pdbe_chem_comp_rdkit_properties.chi0n 3.047 -_pdbe_chem_comp_rdkit_properties.chi1n 1.732 -_pdbe_chem_comp_rdkit_properties.chi2n 1.000 -_pdbe_chem_comp_rdkit_properties.chi3n 1.000 -_pdbe_chem_comp_rdkit_properties.chi4n 0.696 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.478 -_pdbe_chem_comp_rdkit_properties.kappa1 5.260 -_pdbe_chem_comp_rdkit_properties.kappa2 1.247 -_pdbe_chem_comp_rdkit_properties.kappa3 0.257 -_pdbe_chem_comp_rdkit_properties.Phi 0.820 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -SF4 UniChem PDBe 9S8 -SF4 UniChem PDBe ER2 -SF4 UniChem PDBe SF4 -SF4 UniChem ChEBI 33725 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SF4 FE1 S2 SING 2.28 0.04 2.28 0.04 +SF4 FE1 S3 SING 2.28 0.04 2.28 0.04 +SF4 FE1 S4 SING 2.27 0.04 2.27 0.04 +SF4 FE2 S1 SING 2.27 0.04 2.27 0.04 +SF4 FE2 S3 SING 2.28 0.04 2.28 0.04 +SF4 FE2 S4 SING 2.28 0.04 2.28 0.04 +SF4 FE3 S1 SING 2.28 0.04 2.28 0.04 +SF4 FE3 S2 SING 2.28 0.04 2.28 0.04 +SF4 FE3 S4 SING 2.27 0.04 2.27 0.04 +SF4 FE4 S1 SING 2.27 0.04 2.27 0.04 +SF4 FE4 S2 SING 2.28 0.04 2.28 0.04 +SF4 FE4 S3 SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -SF4 FE1 0.800 0.321 1.362 ETKDGv3 1 -SF4 FE2 -0.471 -1.549 -0.224 ETKDGv3 2 -SF4 FE3 -1.741 0.730 0.520 ETKDGv3 3 -SF4 FE4 0.344 0.871 -1.231 ETKDGv3 4 -SF4 S1 -0.750 -0.431 -1.380 ETKDGv3 5 -SF4 S2 0.259 1.541 0.165 ETKDGv3 6 -SF4 S3 1.778 -0.569 -0.496 ETKDGv3 7 -SF4 S4 -0.218 -0.914 1.283 ETKDGv3 8 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SF4 acedrg 302 'dictionary generator' +SF4 'acedrg_database' 12 'data source' +SF4 rdkit 2019.09.1 'Chemoinformatics tool' +SF4 servalcat 0.4.92 'optimization tool' +SF4 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -265,10 +80,3 @@ SF4 S4 FE3 S2 109.495 7.609 SF4 S3 FE4 S1 109.495 7.609 SF4 S3 FE4 S2 109.495 7.609 SF4 S1 FE4 S2 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SF4 servalcat 0.4.62 'optimization tool' diff --git a/s/SFS.cif b/s/SFS.cif index 42aecb569b..d1f3991e4c 100644 --- a/s/SFS.cif +++ b/s/SFS.cif @@ -7,239 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SFS SFS sfs NON-POLYMER 1 1 '.' +SFS SFS "Fe4-Se4 cluster" NON-POLYMER 4 0 . data_comp_SFS -_chem_comp.id SFS -_chem_comp.name "Fe4-Se4 cluster" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 Se4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2014-10-09 -_chem_comp.pdbx_modified_date 2016-04-01 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 539.220 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code SFS -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 4WG9 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -SFS SE4 SE1 SE SE 0 0 N N N N N N -29.080 1.738 21.847 SE4 SFS 1 -SFS FE1 FE1 FE FE 0 0 N N N N N N -31.215 1.919 21.621 FE1 SFS 2 -SFS FE3 FE2 FE FE 0 0 N N N N N N -28.963 0.983 19.850 FE3 SFS 3 -SFS FE2 FE3 FE FE 0 0 N N N N N N -29.349 -0.247 22.569 FE2 SFS 4 -SFS SE3 SE2 SE SE 0 0 N N N N N N -31.493 -0.041 22.391 SE3 SFS 5 -SFS FE4 FE4 FE FE 0 0 N N N N N N -31.376 -0.774 20.394 FE4 SFS 6 -SFS SE2 SE3 SE SE 0 0 N N N N N N -31.114 1.202 19.632 SE2 SFS 7 -SFS SE1 SE4 SE SE 0 0 N N N N N N -29.241 -1.001 20.579 SE1 SFS 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SFS SE4 SE SE -2.00 -28.677 2.215 22.122 +SFS FE1 FE FE 0.00 -31.048 1.824 21.647 +SFS FE3 FE FE 0.00 -29.061 1.004 20.027 +SFS FE2 FE FE 0.00 -29.363 -0.113 22.457 +SFS SE3 SE SE -2.00 -31.779 -0.210 22.778 +SFS FE4 FE FE 0.00 -31.531 -1.043 20.269 +SFS SE2 SE SE -2.00 -31.342 1.407 19.262 +SFS SE1 SE SE -2.00 -28.904 -1.395 20.433 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -SFS SE4 FE1 SING N N 1 2.45 0.05 2.45 0.05 -SFS SE4 FE3 SING N N 2 2.45 0.05 2.45 0.05 -SFS SE4 FE2 SING N N 3 2.45 0.05 2.45 0.05 -SFS FE1 SE3 SING N N 4 2.45 0.05 2.45 0.05 -SFS FE1 SE2 SING N N 5 2.45 0.05 2.45 0.05 -SFS FE3 SE2 SING N N 6 2.45 0.05 2.45 0.05 -SFS FE3 SE1 SING N N 7 2.45 0.05 2.45 0.05 -SFS FE2 SE3 SING N N 8 2.45 0.05 2.45 0.05 -SFS FE2 SE1 SING N N 9 2.45 0.05 2.45 0.05 -SFS SE3 FE4 SING N N 10 2.61 0.07 2.61 0.07 -SFS FE4 SE2 SING N N 11 2.61 0.07 2.61 0.07 -SFS FE4 SE1 SING N N 12 2.61 0.07 2.61 0.07 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -SFS InChI InChI 1.03 InChI=1S/4Fe.4HSe/h;;;;4*1H -SFS InChIKey InChI 1.03 HSQOKLBIIKAQNG-UHFFFAOYSA-N -SFS SMILES_CANONICAL CACTVS 3.385 "[Fe]1[Se][Fe][Se]1.[Fe]2[Se][Fe][Se]2" -SFS SMILES CACTVS 3.385 "[Fe]1[Se][Fe][Se]1.[Fe]2[Se][Fe][Se]2" -SFS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[Fe]12[Se]3[Fe]4[Se]1[Fe]5[Se]2[Fe]3[Se]45" -SFS SMILES "OpenEye OEToolkits" 1.9.2 "[Fe]12[Se]3[Fe]4[Se]1[Fe]5[Se]2[Fe]3[Se]45" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -SFS 'Create component' 2014-10-09 RCSB -SFS 'Initial release' 2016-04-06 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -SFS SE4 Se 0.000 0.000 1 -SFS FE1 Fe 1.500 0.000 2 -SFS FE3 Fe 0.000 1.500 3 -SFS FE2 Fe 0.394 0.638 4 -SFS SE3 Se 1.894 0.638 5 -SFS FE4 Fe 1.894 2.138 6 -SFS SE2 Se 1.500 1.500 7 -SFS SE1 Se 0.394 2.138 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -SFS SE4 FE1 SINGLE NONE 1 -SFS SE4 FE3 SINGLE NONE 2 -SFS SE4 FE2 SINGLE NONE 3 -SFS FE1 SE3 SINGLE NONE 4 -SFS FE1 SE2 SINGLE NONE 5 -SFS FE3 SE2 SINGLE NONE 6 -SFS FE3 SE1 SINGLE NONE 7 -SFS FE2 SE3 SINGLE NONE 8 -SFS FE2 SE1 SINGLE NONE 9 -SFS SE3 FE4 SINGLE NONE 10 -SFS FE4 SE2 SINGLE NONE 11 -SFS FE4 SE1 SINGLE NONE 12 - -_pdbe_chem_comp_substructure.comp_id SFS -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles '[Fe]12[Se]3[Fe]4[Se]1[Fe]1[Se]2[Fe]3[Se]41' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.4Se -_pdbe_chem_comp_substructure.substructure_inchikeys UNSFOBCIVLZPNZ-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -SFS SE4 S1 1 -SFS FE1 S1 1 -SFS FE3 S1 1 -SFS FE2 S1 1 -SFS SE3 S1 1 -SFS FE4 S1 1 -SFS SE2 S1 1 -SFS SE1 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id SFS -_pdbe_chem_comp_rdkit_properties.exactmw 543.406 -_pdbe_chem_comp_rdkit_properties.amw 539.220 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 64.981 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.533 -_pdbe_chem_comp_rdkit_properties.CrippenMR 23.016 -_pdbe_chem_comp_rdkit_properties.chi0v 14.316 -_pdbe_chem_comp_rdkit_properties.chi1v 37.108 -_pdbe_chem_comp_rdkit_properties.chi2v 459.000 -_pdbe_chem_comp_rdkit_properties.chi3v 459.000 -_pdbe_chem_comp_rdkit_properties.chi4v 1289.466 -_pdbe_chem_comp_rdkit_properties.chi0n 3.047 -_pdbe_chem_comp_rdkit_properties.chi1n 1.732 -_pdbe_chem_comp_rdkit_properties.chi2n 1.000 -_pdbe_chem_comp_rdkit_properties.chi3n 1.000 -_pdbe_chem_comp_rdkit_properties.chi4n 0.696 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 4.156 -_pdbe_chem_comp_rdkit_properties.kappa1 5.796 -_pdbe_chem_comp_rdkit_properties.kappa2 1.451 -_pdbe_chem_comp_rdkit_properties.kappa3 0.313 -_pdbe_chem_comp_rdkit_properties.Phi 1.052 - -_pdbe_chem_comp_external_mappings.comp_id SFS -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id SFS +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SFS SE4 FE1 SING 2.45 0.05 2.45 0.05 +SFS SE4 FE3 SING 2.45 0.05 2.45 0.05 +SFS SE4 FE2 SING 2.45 0.05 2.45 0.05 +SFS FE1 SE3 SING 2.45 0.05 2.45 0.05 +SFS FE1 SE2 SING 2.45 0.05 2.45 0.05 +SFS FE3 SE2 SING 2.45 0.05 2.45 0.05 +SFS FE3 SE1 SING 2.45 0.05 2.45 0.05 +SFS FE2 SE3 SING 2.45 0.05 2.45 0.05 +SFS FE2 SE1 SING 2.45 0.05 2.45 0.05 +SFS SE3 FE4 SING 2.54 0.12 2.54 0.12 +SFS FE4 SE2 SING 2.54 0.12 2.54 0.12 +SFS FE4 SE1 SING 2.54 0.12 2.54 0.12 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -SFS SE4 0.530 -0.877 1.556 ETKDGv3 1 -SFS FE1 -0.175 -1.006 -1.324 ETKDGv3 2 -SFS FE3 -0.653 -0.226 1.290 ETKDGv3 3 -SFS FE2 1.855 0.232 0.080 ETKDGv3 4 -SFS SE3 0.806 -0.558 -1.163 ETKDGv3 5 -SFS FE4 -0.371 1.684 -0.726 ETKDGv3 6 -SFS SE2 -1.767 -0.793 -0.010 ETKDGv3 7 -SFS SE1 -0.226 1.543 0.297 ETKDGv3 8 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SFS acedrg 302 'dictionary generator' +SFS 'acedrg_database' 12 'data source' +SFS rdkit 2019.09.1 'Chemoinformatics tool' +SFS servalcat 0.4.92 'optimization tool' +SFS metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -260,10 +80,3 @@ SFS SE1 FE3 SE4 109.471 5.0 SFS SE3 FE4 SE2 90.0 5.0 SFS SE3 FE4 SE1 90.0 5.0 SFS SE2 FE4 SE1 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SFS servalcat 0.4.62 'optimization tool' diff --git a/s/SMO.cif b/s/SMO.cif index 5e9b687164..ded3c16af6 100644 --- a/s/SMO.cif +++ b/s/SMO.cif @@ -7,201 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -SMO SMO smo NON-POLYMER 1 1 '.' +SMO SMO "DIOXOSULFIDOMOLYBDENUM(VI) ION" NON-POLYMER 3 0 . data_comp_SMO -_chem_comp.id SMO -_chem_comp.name "DIOXOSULFIDOMOLYBDENUM(VI) ION" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Mo O2 S" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2004-06-01 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 160.004 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code SMO -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code ? -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -SMO S S S S 0 1 N N N N N N 133.544 73.587 119.728 S SMO 1 -SMO MO MO MO MO 0 0 N N N N N N 132.056 72.155 120.251 MO SMO 2 -SMO OM2 OM2 O O 0 1 N N N N N N 132.522 72.910 121.792 OM2 SMO 3 -SMO OM1 OM1 O O 0 1 N N N N N N 130.472 72.739 120.098 OM1 SMO 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SMO S S S -2.00 132.941 74.040 119.205 +SMO MO MO MO 0.00 132.039 72.132 120.285 +SMO OM2 O O -2.00 132.306 72.842 121.762 +SMO OM1 O O -2.00 130.527 72.815 120.229 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -SMO S MO DOUB N N 1 2.37 0.1 2.37 0.1 -SMO MO OM2 DOUB N N 2 1.66 0.02 1.66 0.02 -SMO MO OM1 DOUB N N 3 1.66 0.02 1.66 0.02 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -SMO SMILES ACDLabs 10.04 O=[Mo](=O)=S -SMO SMILES_CANONICAL CACTVS 3.341 O=[Mo](=O)=S -SMO SMILES CACTVS 3.341 O=[Mo](=O)=S -SMO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O=[Mo](=O)=S -SMO SMILES "OpenEye OEToolkits" 1.5.0 O=[Mo](=O)=S -SMO InChI InChI 1.03 InChI=1S/Mo.2O.S -SMO InChIKey InChI 1.03 BSDYLDOYZVCHEU-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -SMO "SYSTEMATIC NAME" ACDLabs 10.04 dioxo(thioxo)molybdenum -SMO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxo-sulfanylidene-molybdenum - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -SMO 'Create component' 2004-06-01 RCSB -SMO 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -SMO S S 5.598 1.125 1 -SMO MO Mo 4.299 0.375 2 -SMO OM2 O 3.000 1.125 3 -SMO OM1 O 4.299 -1.125 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -SMO S MO DOUBLE NONE 1 -SMO MO OM2 DOUBLE NONE 2 -SMO MO OM1 DOUBLE NONE 3 - -_pdbe_chem_comp_rdkit_properties.comp_id SMO -_pdbe_chem_comp_rdkit_properties.exactmw 161.867 -_pdbe_chem_comp_rdkit_properties.amw 160.005 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 32.433 -_pdbe_chem_comp_rdkit_properties.tpsa 34.140 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.408 -_pdbe_chem_comp_rdkit_properties.CrippenMR 8.964 -_pdbe_chem_comp_rdkit_properties.chi0v 4.456 -_pdbe_chem_comp_rdkit_properties.chi1v 4.930 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.633 -_pdbe_chem_comp_rdkit_properties.chi1n 0.500 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.508 -_pdbe_chem_comp_rdkit_properties.kappa1 4.508 -_pdbe_chem_comp_rdkit_properties.kappa2 1.793 -_pdbe_chem_comp_rdkit_properties.kappa3 22.085 -_pdbe_chem_comp_rdkit_properties.Phi 2.021 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -SMO UniChem PDBe SMO -SMO UniChem SureChEMBL SCHEMBL4432567 -SMO UniChem PubChem 5289380 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SMO S MO DOUB 2.37 0.1 2.37 0.1 +SMO MO OM2 DOUB 1.66 0.02 1.66 0.02 +SMO MO OM1 DOUB 1.66 0.02 1.66 0.02 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -SMO S 1.955 0.162 -0.234 ETKDGv3 1 -SMO MO -0.175 -0.561 0.936 ETKDGv3 2 -SMO OM2 -0.882 -1.355 -0.577 ETKDGv3 3 -SMO OM1 -0.898 1.754 -0.125 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SMO acedrg 302 'dictionary generator' +SMO 'acedrg_database' 12 'data source' +SMO rdkit 2019.09.1 'Chemoinformatics tool' +SMO servalcat 0.4.92 'optimization tool' +SMO metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -213,10 +58,3 @@ _chem_comp_angle.value_angle_esd SMO S MO OM2 90.0 5.0 SMO S MO OM1 90.0 5.0 SMO OM2 MO OM1 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SMO servalcat 0.4.62 'optimization tool' diff --git a/t/T2N.cif b/t/T2N.cif index 722f6d1cdd..cd60df8dd5 100644 --- a/t/T2N.cif +++ b/t/T2N.cif @@ -7,240 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -T2N T2N t2n NON-POLYMER 1 1 '.' +T2N T2N 3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane NON-POLYMER 4 0 . data_comp_T2N -_chem_comp.id T2N -_chem_comp.name 3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane -_chem_comp.type non-polymer -_chem_comp.formula "Fe4 O2 S2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 1 -_chem_comp.pdbx_initial_date 2020-12-14 -_chem_comp.pdbx_modified_date 2022-01-07 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 319.509 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code T2N -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 7B97 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -T2N O1 O1 O O 0 1 N N N N N N 15.325 -4.098 5.207 O1 T2N 1 -T2N O2 O2 O O 0 1 N N N N N N 14.570 -5.098 2.630 O2 T2N 2 -T2N S2 S1 S S 1 1 N N R N N N 14.911 -1.779 3.357 S2 T2N 3 -T2N S3 S2 S S 0 1 N N N N N N 11.624 -3.001 3.469 S3 T2N 4 -T2N FE1 FE1 FE FE 0 0 N N N N N N 15.393 -5.604 3.917 FE1 T2N 5 -T2N FE2 FE2 FE FE 0 0 N N N N N N 16.307 -2.706 4.808 FE2 T2N 6 -T2N FE3 FE3 FE FE 0 0 N N N N N N 13.648 -3.343 2.506 FE3 T2N 7 -T2N FE4 FE4 FE FE 0 0 N N N N N N 13.057 -1.673 4.464 FE4 T2N 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T2N O1 O O -2.00 15.434 -4.293 5.463 +T2N O2 O O -2.00 14.392 -5.001 2.627 +T2N S2 S S -2.00 15.020 -1.655 3.259 +T2N S3 S S -2.00 11.556 -3.211 3.488 +T2N FE1 FE FE 0.00 15.502 -5.572 4.060 +T2N FE2 FE FE 0.00 16.334 -2.735 4.851 +T2N FE3 FE FE 0.00 13.607 -3.288 2.385 +T2N FE4 FE FE 0.00 13.029 -1.696 4.468 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -T2N O1 FE1 SING N N 1 1.9 0.1 1.9 0.1 -T2N O1 FE2 SING N N 2 1.9 0.1 1.9 0.1 -T2N O2 FE1 SING N N 3 1.9 0.1 1.9 0.1 -T2N O2 FE3 SING N N 4 1.9 0.1 1.9 0.1 -T2N S2 FE2 SING N N 5 2.33 0.06 2.33 0.06 -T2N S2 FE3 SING N N 6 2.33 0.06 2.33 0.06 -T2N S2 FE4 SING N N 7 2.33 0.06 2.33 0.06 -T2N S3 FE3 SING N N 8 2.33 0.06 2.33 0.06 -T2N S3 FE4 SING N N 9 2.33 0.06 2.33 0.06 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -T2N InChI InChI 1.03 InChI=1S/4Fe.2O.2S/q;;;;;;;+1 -T2N InChIKey InChI 1.03 ZZXANUDJVNRRAL-UHFFFAOYSA-N -T2N SMILES_CANONICAL CACTVS 3.385 O1[Fe]O[Fe]2S[Fe][S@+]2[Fe]1 -T2N SMILES CACTVS 3.385 O1[Fe]O[Fe]2S[Fe][S+]2[Fe]1 -T2N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2S[Fe][S+]2[Fe]1 -T2N SMILES "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2S[Fe][S+]2[Fe]1 - -_pdbx_chem_comp_identifier.comp_id T2N -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 2.0.7 -_pdbx_chem_comp_identifier.identifier -3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -T2N 'Create component' 2020-12-14 PDBE -T2N 'Initial release' 2022-01-12 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -T2N O1 O 1.999 -0.748 1 -T2N O2 O 0.699 1.500 2 -T2N S2 S -0.599 -0.750 3 -T2N S3 S -2.100 0.748 4 -T2N FE1 Fe 1.998 0.752 5 -T2N FE2 Fe 0.701 -1.500 6 -T2N FE3 Fe -0.600 0.750 7 -T2N FE4 Fe -2.099 -0.752 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -T2N O1 FE1 SINGLE NONE 1 -T2N O1 FE2 SINGLE NONE 2 -T2N O2 FE1 SINGLE NONE 3 -T2N O2 FE3 SINGLE NONE 4 -T2N S2 FE2 SINGLE BEGINDASH 5 -T2N S2 FE3 SINGLE NONE 6 -T2N S2 FE4 SINGLE NONE 7 -T2N S3 FE3 SINGLE NONE 8 -T2N S3 FE4 SINGLE NONE 9 - -_pdbe_chem_comp_substructure.comp_id T2N -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe]2S[Fe][S@@+]2[Fe]1' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/4Fe.2O.2S/q;;;;;;;+1' -_pdbe_chem_comp_substructure.substructure_inchikeys ZZXANUDJVNRRAL-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -T2N O1 S1 1 -T2N O2 S1 1 -T2N S2 S1 1 -T2N S3 S1 1 -T2N FE1 S1 1 -T2N FE2 S1 1 -T2N FE3 S1 1 -T2N FE4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id T2N -_pdbe_chem_comp_rdkit_properties.exactmw 319.673 -_pdbe_chem_comp_rdkit_properties.amw 319.512 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 2 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 2 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 2 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 2 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 2 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 1 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 73.917 -_pdbe_chem_comp_rdkit_properties.tpsa 18.460 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 0.499 -_pdbe_chem_comp_rdkit_properties.CrippenMR 17.126 -_pdbe_chem_comp_rdkit_properties.chi0v 9.097 -_pdbe_chem_comp_rdkit_properties.chi1v 11.307 -_pdbe_chem_comp_rdkit_properties.chi2v 28.333 -_pdbe_chem_comp_rdkit_properties.chi3v 28.333 -_pdbe_chem_comp_rdkit_properties.chi4v 27.681 -_pdbe_chem_comp_rdkit_properties.chi0n 3.047 -_pdbe_chem_comp_rdkit_properties.chi1n 1.299 -_pdbe_chem_comp_rdkit_properties.chi2n 0.333 -_pdbe_chem_comp_rdkit_properties.chi3n 0.333 -_pdbe_chem_comp_rdkit_properties.chi4n 0.148 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.698 -_pdbe_chem_comp_rdkit_properties.kappa1 7.353 -_pdbe_chem_comp_rdkit_properties.kappa2 3.396 -_pdbe_chem_comp_rdkit_properties.kappa3 1.474 -_pdbe_chem_comp_rdkit_properties.Phi 3.121 - -_pdbe_chem_comp_external_mappings.comp_id T2N -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id T2N +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T2N O1 FE1 SING 1.9 0.1 1.9 0.1 +T2N O1 FE2 SING 1.9 0.1 1.9 0.1 +T2N O2 FE1 SING 1.9 0.1 1.9 0.1 +T2N O2 FE3 SING 1.9 0.1 1.9 0.1 +T2N S2 FE2 SING 2.33 0.06 2.33 0.06 +T2N S2 FE3 SING 2.33 0.06 2.33 0.06 +T2N S2 FE4 SING 2.33 0.06 2.33 0.06 +T2N S3 FE3 SING 2.33 0.06 2.33 0.06 +T2N S3 FE4 SING 2.33 0.06 2.33 0.06 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -T2N O1 1.669 0.718 -0.575 ETKDGv3 1 -T2N O2 0.616 -1.468 -1.017 ETKDGv3 2 -T2N S2 -0.764 1.091 -0.524 ETKDGv3 3 -T2N S3 -1.592 -0.819 0.486 ETKDGv3 4 -T2N FE1 2.195 -1.013 0.721 ETKDGv3 5 -T2N FE2 0.641 1.358 1.325 ETKDGv3 6 -T2N FE3 -0.585 -1.004 -0.351 ETKDGv3 7 -T2N FE4 -2.181 1.137 -0.066 ETKDGv3 8 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T2N acedrg 302 'dictionary generator' +T2N 'acedrg_database' 12 'data source' +T2N rdkit 2019.09.1 'Chemoinformatics tool' +T2N servalcat 0.4.92 'optimization tool' +T2N metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -249,16 +65,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T2N O2 FE1 O1 109.471 5.0 -T2N S2 FE2 O1 109.471 5.0 +T2N O1 FE1 O2 109.471 5.0 +T2N O1 FE2 S2 109.471 5.0 T2N O2 FE3 S2 109.471 5.0 T2N O2 FE3 S3 109.471 5.0 T2N S2 FE3 S3 109.471 5.0 -T2N S3 FE4 S2 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T2N servalcat 0.4.62 'optimization tool' +T2N S2 FE4 S3 109.471 5.0 diff --git a/u/UFF.cif b/u/UFF.cif index 2f7234befd..5a0cf006bd 100644 --- a/u/UFF.cif +++ b/u/UFF.cif @@ -7,281 +7,74 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -UFF UFF uff NON-POLYMER 1 1 '.' +UFF UFF "FE(7)-S(7) CLUSTER" NON-POLYMER 7 0 . data_comp_UFF -_chem_comp.id UFF -_chem_comp.name "FE(7)-S(7) CLUSTER" -_chem_comp.type non-polymer -_chem_comp.formula "Fe7 S7" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2022-08-18 -_chem_comp.pdbx_modified_date 2022-12-09 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 615.370 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code UFF -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 8E3U -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -UFF FE2 FE1 FE FE 0 0 N N N N N N -20.040 -6.858 60.337 FE2 UFF 1 -UFF FE3 FE2 FE FE 0 0 N N N N N N -20.887 -9.214 59.099 FE3 UFF 2 -UFF FE4 FE3 FE FE 0 0 N N N N N N -20.384 -7.176 57.682 FE4 UFF 3 -UFF S1 S1 S S 0 1 N N N N N N -18.531 -5.762 58.627 S1 UFF 4 -UFF S2A S2 S S 0 1 N N N N N N -19.548 -8.878 60.627 S2A UFF 5 -UFF S4A S3 S S 0 1 N N N N N N -22.172 -7.414 59.306 S4A UFF 6 -UFF S3A S4 S S 0 1 N N N N N N -19.708 -9.134 57.432 S3A UFF 7 -UFF FE5 FE4 FE FE 0 0 N N N N N N -18.347 -5.789 56.332 FE5 UFF 8 -UFF FE6 FE5 FE FE 0 0 N N N N N N -17.449 -3.753 57.757 FE6 UFF 9 -UFF FE7 FE6 FE FE 0 0 N N N N N N -15.718 -4.751 55.644 FE7 UFF 10 -UFF FE8 FE7 FE FE 0 0 N N N N N N -16.589 -6.359 57.761 FE8 UFF 11 -UFF S2B S5 S S 0 1 N N N N N N -17.917 -4.374 55.472 S2B UFF 12 -UFF S3B S6 S S 0 1 N N N N N N -15.296 -4.607 58.148 S3B UFF 13 -UFF S4B S7 S S 0 1 N N N N N N -16.667 -6.741 55.467 S4B UFF 14 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UFF FE2 FE FE 0.00 -19.899 -6.686 60.079 +UFF FE3 FE FE 0.00 -21.073 -9.101 58.887 +UFF FE4 FE FE 0.00 -20.324 -7.136 57.752 +UFF S1 S S -2.00 -18.593 -5.833 58.429 +UFF S2A S S -2.00 -19.313 -8.846 60.470 +UFF S4A S S -2.00 -22.008 -7.014 59.298 +UFF S3A S S -2.00 -19.545 -9.217 57.206 +UFF FE5 FE FE 0.00 -18.795 -6.088 56.201 +UFF FE6 FE FE 0.00 -17.362 -4.049 57.760 +UFF FE7 FE FE 0.00 -16.047 -4.528 55.826 +UFF FE8 FE FE 0.00 -16.440 -6.416 58.068 +UFF S2B S S -2.00 -18.231 -3.979 55.666 +UFF S3B S S -2.00 -15.140 -4.556 57.965 +UFF S4B S S -2.00 -16.692 -6.803 55.855 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -UFF FE2 S2A SING N N 1 2.33 0.1 2.33 0.1 -UFF FE3 S2A SING N N 2 2.27 0.04 2.27 0.04 -UFF FE3 S4A SING N N 3 2.28 0.04 2.28 0.04 -UFF FE3 S3A SING N N 4 2.28 0.04 2.28 0.04 -UFF FE4 S3A SING N N 5 2.28 0.04 2.28 0.04 -UFF S1 FE5 SING N N 6 2.33 0.1 2.33 0.1 -UFF S1 FE8 SING N N 7 2.27 0.04 2.27 0.04 -UFF FE5 S2B SING N N 8 2.33 0.1 2.33 0.1 -UFF FE5 S4B SING N N 9 2.33 0.1 2.33 0.1 -UFF FE6 S3B SING N N 10 2.28 0.04 2.28 0.04 -UFF FE7 S2B SING N N 11 2.28 0.04 2.28 0.04 -UFF FE7 S4B SING N N 12 2.27 0.04 2.27 0.04 -UFF FE8 S3B SING N N 13 2.28 0.04 2.28 0.04 -UFF FE8 S4B SING N N 14 2.28 0.04 2.28 0.04 -UFF S1 FE4 SING N N 15 2.27 0.04 2.27 0.04 -UFF S2B FE6 SING N N 16 2.27 0.04 2.27 0.04 -UFF FE6 S1 SING N N 17 2.28 0.04 2.28 0.04 -UFF S4A FE4 SING N N 18 2.28 0.04 2.28 0.04 -UFF S4A FE2 SING N N 19 2.33 0.1 2.33 0.1 -UFF S1 FE2 SING N N 20 2.33 0.1 2.33 0.1 -UFF FE7 S3B SING N N 21 2.28 0.04 2.28 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -UFF InChI InChI 1.06 InChI=1S/7Fe.HS.6S/h;;;;;;;1H;;;;;; -UFF InChIKey InChI 1.06 PVYXUKKSKYTPFX-UHFFFAOYSA-N -UFF SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3 -UFF SMILES CACTVS 3.385 S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3 -UFF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S]2[Fe]1[S]345[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58 -UFF SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2S[Fe]3[S]2[Fe]1[S]345[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -UFF 'Create component' 2022-08-18 RCSB -UFF 'Initial release' 2022-12-14 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -UFF FE2 Fe 0.000 0.000 1 -UFF FE3 Fe 0.000 0.000 2 -UFF FE4 Fe 0.000 0.000 3 -UFF S1 S 0.000 0.000 4 -UFF S2A S 0.000 0.000 5 -UFF S4A S 0.000 0.000 6 -UFF S3A S 0.000 0.000 7 -UFF FE5 Fe 0.000 0.000 8 -UFF FE6 Fe 0.000 0.000 9 -UFF FE7 Fe 0.000 0.000 10 -UFF FE8 Fe 0.000 0.000 11 -UFF S2B S 0.000 0.000 12 -UFF S3B S 0.000 0.000 13 -UFF S4B S 0.000 0.000 14 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -UFF FE2 S2A SINGLE NONE 1 -UFF FE3 S2A SINGLE NONE 2 -UFF S4A FE3 SINGLE BEGINDASH 3 -UFF FE3 S3A SINGLE NONE 4 -UFF FE4 S3A SINGLE NONE 5 -UFF S1 FE5 SINGLE NONE 6 -UFF S1 FE8 SINGLE NONE 7 -UFF S2B FE5 SINGLE BEGINDASH 8 -UFF S4B FE5 SINGLE BEGINWEDGE 9 -UFF S3B FE6 SINGLE BEGINWEDGE 10 -UFF FE7 S2B SINGLE NONE 11 -UFF FE7 S4B SINGLE NONE 12 -UFF FE8 S3B SINGLE NONE 13 -UFF FE8 S4B SINGLE NONE 14 -UFF S1 FE4 SINGLE NONE 15 -UFF S2B FE6 SINGLE NONE 16 -UFF FE6 S1 SINGLE NONE 17 -UFF S4A FE4 SINGLE NONE 18 -UFF S4A FE2 SINGLE NONE 19 -UFF S1 FE2 SINGLE NONE 20 -UFF FE7 S3B SINGLE NONE 21 - -_pdbe_chem_comp_substructure.comp_id UFF -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2S[Fe]3[S@]2[Fe]1[S]312[Fe]3[S@]4[Fe]1[S@]1[Fe]2[S@@]3[Fe]41' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/7Fe.7S -_pdbe_chem_comp_substructure.substructure_inchikeys GGGZZPDFEZCZJK-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -UFF FE2 S1 1 -UFF FE3 S1 1 -UFF FE4 S1 1 -UFF S1 S1 1 -UFF S2A S1 1 -UFF S4A S1 1 -UFF S3A S1 1 -UFF FE5 S1 1 -UFF FE6 S1 1 -UFF FE7 S1 1 -UFF FE8 S1 1 -UFF S2B S1 1 -UFF S3B S1 1 -UFF S4B S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id UFF -_pdbe_chem_comp_rdkit_properties.exactmw 615.349 -_pdbe_chem_comp_rdkit_properties.amw 615.384 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 2 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 14 -_pdbe_chem_comp_rdkit_properties.NumAtoms 14 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 14 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 9 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 9 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 9 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 9 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 112.753 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 4.520 -_pdbe_chem_comp_rdkit_properties.CrippenMR 53.137 -_pdbe_chem_comp_rdkit_properties.chi0v 18.777 -_pdbe_chem_comp_rdkit_properties.chi1v 37.492 -_pdbe_chem_comp_rdkit_properties.chi2v 306.000 -_pdbe_chem_comp_rdkit_properties.chi3v 306.000 -_pdbe_chem_comp_rdkit_properties.chi4v 737.439 -_pdbe_chem_comp_rdkit_properties.chi0n 5.333 -_pdbe_chem_comp_rdkit_properties.chi1n 3.031 -_pdbe_chem_comp_rdkit_properties.chi2n 2.000 -_pdbe_chem_comp_rdkit_properties.chi3n 2.000 -_pdbe_chem_comp_rdkit_properties.chi4n 1.492 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 6.086 -_pdbe_chem_comp_rdkit_properties.kappa1 9.973 -_pdbe_chem_comp_rdkit_properties.kappa2 2.392 -_pdbe_chem_comp_rdkit_properties.kappa3 0.507 -_pdbe_chem_comp_rdkit_properties.Phi 1.704 - -_pdbe_chem_comp_external_mappings.comp_id UFF -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id UFF +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UFF FE2 S2A SING 2.28 0.04 2.28 0.04 +UFF FE3 S2A SING 2.33 0.1 2.33 0.1 +UFF FE3 S4A SING 2.33 0.1 2.33 0.1 +UFF FE3 S3A SING 2.33 0.1 2.33 0.1 +UFF FE4 S3A SING 2.28 0.04 2.28 0.04 +UFF S1 FE5 SING 2.24 0.03 2.24 0.03 +UFF S1 FE8 SING 2.27 0.04 2.27 0.04 +UFF FE5 S2B SING 2.24 0.03 2.24 0.03 +UFF FE5 S4B SING 2.24 0.03 2.24 0.03 +UFF FE6 S3B SING 2.28 0.04 2.28 0.04 +UFF FE7 S2B SING 2.33 0.1 2.33 0.1 +UFF FE7 S4B SING 2.33 0.1 2.33 0.1 +UFF FE8 S3B SING 2.28 0.04 2.28 0.04 +UFF FE8 S4B SING 2.28 0.04 2.28 0.04 +UFF S1 FE4 SING 2.27 0.04 2.27 0.04 +UFF S2B FE6 SING 2.27 0.04 2.27 0.04 +UFF FE6 S1 SING 2.28 0.04 2.28 0.04 +UFF S4A FE4 SING 2.28 0.04 2.28 0.04 +UFF S4A FE2 SING 2.28 0.04 2.28 0.04 +UFF S1 FE2 SING 2.27 0.04 2.27 0.04 +UFF FE7 S3B SING 2.33 0.1 2.33 0.1 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -UFF FE2 -0.826 -0.762 1.268 ETKDGv3 1 -UFF FE3 -3.126 0.644 0.809 ETKDGv3 2 -UFF FE4 -1.442 -0.595 -0.952 ETKDGv3 3 -UFF S1 0.006 -0.095 -0.550 ETKDGv3 4 -UFF S2A -2.127 -0.383 0.496 ETKDGv3 5 -UFF S4A -2.110 -0.392 0.587 ETKDGv3 6 -UFF S3A -2.182 -0.340 -0.193 ETKDGv3 7 -UFF FE5 0.703 1.279 0.591 ETKDGv3 8 -UFF FE6 1.477 -1.423 0.183 ETKDGv3 9 -UFF FE7 3.201 0.692 -0.249 ETKDGv3 10 -UFF FE8 0.888 0.157 -1.498 ETKDGv3 11 -UFF S2B 1.836 0.026 -0.141 ETKDGv3 12 -UFF S3B 1.848 -0.545 -0.179 ETKDGv3 13 -UFF S4B 1.853 -0.413 -0.171 ETKDGv3 14 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFF acedrg 302 'dictionary generator' +UFF 'acedrg_database' 12 'data source' +UFF rdkit 2019.09.1 'Chemoinformatics tool' +UFF servalcat 0.4.92 'optimization tool' +UFF metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -290,31 +83,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UFF S4A FE2 S1 120.001 5.0 -UFF S4A FE2 S2A 90.0 5.0 -UFF S1 FE2 S2A 90.0 5.0 -UFF S4A FE3 S2A 109.495 7.609 -UFF S4A FE3 S3A 109.495 7.609 -UFF S2A FE3 S3A 109.495 7.609 +UFF S4A FE2 S1 109.495 7.609 +UFF S4A FE2 S2A 109.495 7.609 +UFF S1 FE2 S2A 109.495 7.609 +UFF S4A FE3 S2A 90.0 5.0 +UFF S4A FE3 S3A 120.001 5.0 +UFF S2A FE3 S3A 90.0 5.0 UFF S4A FE4 S1 109.495 7.609 UFF S4A FE4 S3A 109.495 7.609 UFF S1 FE4 S3A 109.495 7.609 -UFF S4B FE5 S2B 90.0 5.0 -UFF S4B FE5 S1 120.001 5.0 -UFF S2B FE5 S1 90.0 5.0 +UFF S1 FE5 S2B 90.0 5.0 +UFF S1 FE5 S4B 90.0 5.0 +UFF S2B FE5 S4B 90.0 5.0 UFF S1 FE6 S2B 109.495 7.609 UFF S1 FE6 S3B 109.495 7.609 UFF S2B FE6 S3B 109.495 7.609 -UFF S2B FE7 S4B 109.495 7.609 -UFF S2B FE7 S3B 109.495 7.609 -UFF S4B FE7 S3B 109.495 7.609 +UFF S4B FE7 S2B 90.0 5.0 +UFF S4B FE7 S3B 90.0 5.0 +UFF S2B FE7 S3B 119.999 5.0 UFF S4B FE8 S1 109.495 7.609 UFF S4B FE8 S3B 109.495 7.609 UFF S1 FE8 S3B 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UFF servalcat 0.4.62 'optimization tool' diff --git a/v/V4O.cif b/v/V4O.cif index 4166a2785e..4438ec07a8 100644 --- a/v/V4O.cif +++ b/v/V4O.cif @@ -7,315 +7,71 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -V4O V4O v4o NON-POLYMER 1 1 '.' +V4O V4O CYCLO-TETRAMETAVANADATE NON-POLYMER 12 0 . data_comp_V4O -_chem_comp.id V4O -_chem_comp.name CYCLO-TETRAMETAVANADATE -_chem_comp.type NON-POLYMER -_chem_comp.formula "O12 V4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -4 -_chem_comp.pdbx_initial_date 2000-07-20 -_chem_comp.pdbx_modified_date 2011-06-07 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 395.759 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code V4O -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag Y -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code ? -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -V4O V1 V1 V V 0 1 N N N N N N 33.475 20.701 20.301 V1 V4O 1 -V4O O0 O0 O O 0 1 N N N N N N 32.942 19.152 20.102 O0 V4O 2 -V4O O1 O1 O O -1 1 N N N N N N 33.030 21.757 18.939 O1 V4O 3 -V4O V2 V2 V V 0 1 N N N N N N 31.850 22.694 22.420 V2 V4O 4 -V4O O2 O2 O O 0 1 N N N N N N 30.913 23.565 21.336 O2 V4O 5 -V4O O3 O3 O O 0 1 N N N N N N 32.520 21.197 21.774 O3 V4O 6 -V4O O4 O4 O O -1 1 N N N N N N 30.819 22.308 23.700 O4 V4O 7 -V4O V3 V3 V V 0 1 N N N N N N 34.177 25.210 23.025 V3 V4O 8 -V4O O5 O5 O O 0 1 N N N N N N 33.431 26.485 22.131 O5 V4O 9 -V4O O6 O6 O O 0 1 N N N N N N 33.152 23.784 23.063 O6 V4O 10 -V4O O7 O7 O O -1 1 N N N N N N 34.276 25.770 24.615 O7 V4O 11 -V4O V4 V4 V V 0 1 N N N N N N 36.736 24.039 21.171 V4 V4O 12 -V4O O8 O8 O O 0 1 N N N N N N 35.818 24.948 22.483 O8 V4O 13 -V4O O9 O9 O O 0 1 N N N N N N 35.805 23.069 19.964 O9 V4O 14 -V4O O10 O10 O O 0 1 N N N N N N 35 23 18 O10 V4O 15 -V4O O11 O11 O O -1 1 N N N N N N 30 25 19 O11 V4O 16 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V4O V1 V V 0.00 22.338 16.162 18.376 +V4O O0 O O -2.00 22.653 15.219 17.084 +V4O O1 O O -2.00 22.319 15.247 19.725 +V4O V2 V V 0.00 24.484 18.266 17.643 +V4O O2 O O -2.00 25.123 19.406 18.618 +V4O O3 O O -2.00 23.494 17.304 18.510 +V4O O4 O O -2.00 25.681 17.371 16.995 +V4O V3 V V 0.00 22.413 18.659 15.423 +V4O O5 O O -2.00 22.383 19.782 14.242 +V4O O6 O O -2.00 23.636 18.985 16.451 +V4O O7 O O -2.00 22.635 17.184 14.765 +V4O V4 V V 0.00 20.101 17.499 16.899 +V4O O8 O O -2.00 21.000 18.686 16.234 +V4O O9 O O -2.00 20.886 16.878 18.185 +V4O O10 O O -2.00 19.850 16.325 15.797 +V4O O11 O O -2.00 18.667 18.108 17.380 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -V4O V1 O0 DOUB N N 1 1.63 0.04 1.63 0.04 -V4O V1 O1 SING N N 2 1.63 0.04 1.63 0.04 -V4O V1 O3 SING N N 3 1.63 0.04 1.63 0.04 -V4O V1 O9 SING N N 4 1.63 0.04 1.63 0.04 -V4O V2 O2 DOUB N N 5 1.63 0.04 1.63 0.04 -V4O V2 O3 SING N N 6 1.63 0.04 1.63 0.04 -V4O V2 O4 SING N N 7 1.63 0.04 1.63 0.04 -V4O V2 O6 SING N N 8 1.63 0.04 1.63 0.04 -V4O V3 O5 DOUB N N 9 1.63 0.04 1.63 0.04 -V4O V3 O6 SING N N 10 1.63 0.04 1.63 0.04 -V4O V3 O7 SING N N 11 1.63 0.04 1.63 0.04 -V4O V3 O8 SING N N 12 1.63 0.04 1.63 0.04 -V4O V4 O8 SING N N 13 1.63 0.04 1.63 0.04 -V4O V4 O9 SING N N 14 1.63 0.04 1.63 0.04 -V4O V4 O10 DOUB N N 15 1.63 0.04 1.63 0.04 -V4O V4 O11 SING N N 16 1.63 0.04 1.63 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -V4O InChI InChI 1.03 InChI=1S/12O.4V/q;;;;;;;;4*-1;;;; -V4O InChIKey InChI 1.03 ACTPEXQBEHJTBO-UHFFFAOYSA-N -V4O SMILES_CANONICAL CACTVS 3.370 "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" -V4O SMILES CACTVS 3.370 "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" -V4O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-]" -V4O SMILES "OpenEye OEToolkits" 1.7.2 "[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-]" - -_pdbx_chem_comp_identifier.comp_id V4O -_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" -_pdbx_chem_comp_identifier.program "OpenEye OEToolkits" -_pdbx_chem_comp_identifier.program_version 1.7.2 -_pdbx_chem_comp_identifier.identifier -"2,4,6,8-tetrakis(oxidanidyl)-1,3,5,7-tetraoxa-2$l^{5},4$l^{5},6$l^{5},8$l^{5}-tetravanadacyclooctane 2,4,6,8-tetraoxide" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -V4O 'Create component' 2000-07-20 RCSB -V4O 'Modify descriptor' 2011-06-04 RCSB -V4O 'Modify descriptor' 2011-06-07 RCSB -V4O 'Modify identifier' 2011-06-07 RCSB - -_pdbe_chem_comp_drugbank_details.comp_id V4O -_pdbe_chem_comp_drugbank_details.drugbank_id DB02147 -_pdbe_chem_comp_drugbank_details.type 'small molecule' -_pdbe_chem_comp_drugbank_details.name Cyclo-Tetrametavanadate -_pdbe_chem_comp_drugbank_details.description ? -_pdbe_chem_comp_drugbank_details.cas_number ? -_pdbe_chem_comp_drugbank_details.mechanism_of_action ? - -_pdbe_chem_comp_drugbank_classification.comp_id V4O -_pdbe_chem_comp_drugbank_classification.drugbank_id DB02147 -_pdbe_chem_comp_drugbank_classification.parent 'Miscellaneous orthovanadates' -_pdbe_chem_comp_drugbank_classification.kingdom 'Inorganic compounds' -_pdbe_chem_comp_drugbank_classification.class 'Miscellaneous mixed metal/non-metals' -_pdbe_chem_comp_drugbank_classification.superclass 'Mixed metal/non-metal compounds' -_pdbe_chem_comp_drugbank_classification.description -'This compound belongs to the class of inorganic compounds known as miscellaneous orthovanadates. These are inorganic compounds in which the largest metallic oxoanion is orthovanadate, to which either no atom or a non metal atom is bonded.' - -_pdbe_chem_comp_drugbank_targets.comp_id V4O -_pdbe_chem_comp_drugbank_targets.drugbank_id DB02147 -_pdbe_chem_comp_drugbank_targets.name 'Mono-ADP-ribosyltransferase C3' -_pdbe_chem_comp_drugbank_targets.organism 'Clostridium botulinum D phage' -_pdbe_chem_comp_drugbank_targets.uniprot_id P15879 -_pdbe_chem_comp_drugbank_targets.pharmacologically_active unknown -_pdbe_chem_comp_drugbank_targets.ordinal 1 - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -V4O V1 V 7.061 -1.811 1 -V4O O0 O 7.061 -3.311 2 -V4O O1 O 8.121 -2.871 3 -V4O V2 V 4.500 -0.750 4 -V4O O2 O 3.000 -0.750 5 -V4O O3 O 5.561 -1.811 6 -V4O O4 O 3.439 -1.811 7 -V4O V3 V 5.561 1.811 8 -V4O O5 O 5.561 3.311 9 -V4O O6 O 4.500 0.750 10 -V4O O7 O 4.500 2.871 11 -V4O V4 V 8.121 0.750 12 -V4O O8 O 7.061 1.811 13 -V4O O9 O 8.121 -0.750 14 -V4O O10 O 9.182 1.811 15 -V4O O11 O 9.621 0.750 16 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -V4O V1 O0 DOUBLE NONE 1 -V4O V1 O1 SINGLE BEGINDASH 2 -V4O V1 O3 SINGLE NONE 3 -V4O V1 O9 SINGLE NONE 4 -V4O V2 O2 DOUBLE NONE 5 -V4O V2 O3 SINGLE NONE 6 -V4O V2 O4 SINGLE BEGINWEDGE 7 -V4O V2 O6 SINGLE NONE 8 -V4O V3 O5 DOUBLE NONE 9 -V4O V3 O6 SINGLE NONE 10 -V4O V3 O7 SINGLE BEGINWEDGE 11 -V4O V3 O8 SINGLE NONE 12 -V4O V4 O8 SINGLE NONE 13 -V4O V4 O9 SINGLE NONE 14 -V4O V4 O10 DOUBLE NONE 15 -V4O V4 O11 SINGLE BEGINWEDGE 16 - -_pdbe_chem_comp_substructure.comp_id V4O -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O=[V]1O[V](=O)O[V](=O)O[V](=O)O1' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/8O.4V -_pdbe_chem_comp_substructure.substructure_inchikeys FPTABCKGASPIDZ-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -V4O V1 S1 1 -V4O O0 S1 1 -V4O V2 S1 1 -V4O O2 S1 1 -V4O O3 S1 1 -V4O V3 S1 1 -V4O O5 S1 1 -V4O O6 S1 1 -V4O V4 S1 1 -V4O O8 S1 1 -V4O O9 S1 1 -V4O O10 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id V4O -_pdbe_chem_comp_rdkit_properties.exactmw 391.730 -_pdbe_chem_comp_rdkit_properties.amw 395.756 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 12 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 12 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 16 -_pdbe_chem_comp_rdkit_properties.NumAtoms 16 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 16 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 1 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 1 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 1 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 100.502 -_pdbe_chem_comp_rdkit_properties.tpsa 197.440 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -5.515 -_pdbe_chem_comp_rdkit_properties.CrippenMR 7.086 -_pdbe_chem_comp_rdkit_properties.chi0v 12.275 -_pdbe_chem_comp_rdkit_properties.chi1v 12.044 -_pdbe_chem_comp_rdkit_properties.chi2v 13.600 -_pdbe_chem_comp_rdkit_properties.chi3v 13.600 -_pdbe_chem_comp_rdkit_properties.chi4v 12.508 -_pdbe_chem_comp_rdkit_properties.chi0n 6.688 -_pdbe_chem_comp_rdkit_properties.chi1n 2.921 -_pdbe_chem_comp_rdkit_properties.chi2n 0.800 -_pdbe_chem_comp_rdkit_properties.chi3n 0.800 -_pdbe_chem_comp_rdkit_properties.chi4n 0.550 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.218 -_pdbe_chem_comp_rdkit_properties.kappa1 15.276 -_pdbe_chem_comp_rdkit_properties.kappa2 4.399 -_pdbe_chem_comp_rdkit_properties.kappa3 4.837 -_pdbe_chem_comp_rdkit_properties.Phi 4.200 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -V4O UniChem DrugBank DB02147 -V4O UniChem PDBe V4O -V4O UniChem ChEBI 46272 -V4O UniChem PubChem 3393379 -V4O UniChem 'Probes And Drugs' PD008522 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V4O V1 O0 DOUB 1.63 0.04 1.63 0.04 +V4O V1 O1 SING 1.63 0.04 1.63 0.04 +V4O V1 O3 SING 1.63 0.04 1.63 0.04 +V4O V1 O9 SING 1.63 0.04 1.63 0.04 +V4O V2 O2 DOUB 1.63 0.04 1.63 0.04 +V4O V2 O3 SING 1.63 0.04 1.63 0.04 +V4O V2 O4 SING 1.63 0.04 1.63 0.04 +V4O V2 O6 SING 1.63 0.04 1.63 0.04 +V4O V3 O5 DOUB 1.63 0.04 1.63 0.04 +V4O V3 O6 SING 1.63 0.04 1.63 0.04 +V4O V3 O7 SING 1.63 0.04 1.63 0.04 +V4O V3 O8 SING 1.63 0.04 1.63 0.04 +V4O V4 O8 SING 1.63 0.04 1.63 0.04 +V4O V4 O9 SING 1.63 0.04 1.63 0.04 +V4O V4 O10 DOUB 1.63 0.04 1.63 0.04 +V4O V4 O11 SING 1.63 0.04 1.63 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -V4O V1 1.264 -1.877 -0.069 ETKDGv3 1 -V4O O0 0.953 -3.352 0.833 ETKDGv3 2 -V4O O1 2.709 -2.198 -1.365 ETKDGv3 3 -V4O V2 -1.731 -1.114 0.373 ETKDGv3 4 -V4O O2 -2.830 -2.483 0.332 ETKDGv3 5 -V4O O3 -0.367 -1.341 -1.027 ETKDGv3 6 -V4O O4 -0.883 -1.021 2.146 ETKDGv3 7 -V4O V3 -1.446 1.842 -0.650 ETKDGv3 8 -V4O O5 -0.830 1.286 -2.197 ETKDGv3 9 -V4O O6 -2.747 0.540 0.053 ETKDGv3 10 -V4O O7 -2.390 3.543 -0.944 ETKDGv3 11 -V4O V4 1.638 1.220 0.149 ETKDGv3 12 -V4O O8 -0.018 2.163 0.682 ETKDGv3 13 -V4O O9 1.805 -0.452 1.174 ETKDGv3 14 -V4O O10 1.704 0.875 -1.571 ETKDGv3 15 -V4O O11 3.168 2.371 0.605 ETKDGv3 16 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V4O acedrg 302 'dictionary generator' +V4O 'acedrg_database' 12 'data source' +V4O rdkit 2019.09.1 'Chemoinformatics tool' +V4O servalcat 0.4.92 'optimization tool' +V4O metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -348,10 +104,3 @@ V4O O8 V4 O11 109.435 2.647 V4O O9 V4 O10 109.435 2.647 V4O O9 V4 O11 109.435 2.647 V4O O10 V4 O11 109.435 2.647 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -V4O servalcat 0.4.62 'optimization tool' diff --git a/v/VA3.cif b/v/VA3.cif index a05151c3b7..3f60828cc2 100644 --- a/v/VA3.cif +++ b/v/VA3.cif @@ -7,235 +7,60 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VA3 VA3 va3 NON-POLYMER 1 1 '.' +VA3 VA3 TRIVANADATE NON-POLYMER 8 0 . data_comp_VA3 -_chem_comp.id VA3 -_chem_comp.name TRIVANADATE -_chem_comp.type NON-POLYMER -_chem_comp.formula "O8 V3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -1 -_chem_comp.pdbx_initial_date 2002-08-08 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 280.820 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code VA3 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1H2F -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -VA3 V1 V1 V V 0 1 N N N N N N 58.157 -29.624 -12.199 V1 VA3 1 -VA3 O0 O0 O O 0 1 N N N N N N 57.724 -31.243 -11.782 O0 VA3 2 -VA3 V2 V2 V V 0 1 N N N N N N 56.859 -28.520 -9.630 V2 VA3 3 -VA3 O2 O2 O O 0 1 N N N N N N 56.376 -26.899 -9.202 O2 VA3 4 -VA3 O3 O3 O O 0 1 N N N N N N 57.289 -28.415 -11.321 O3 VA3 5 -VA3 O4 O4 O O -1 1 N N N N N N 55.519 -29.601 -9.404 O4 VA3 6 -VA3 V3 V3 V V 0 1 N N N N N N 59.166 -30.397 -8.507 V3 VA3 7 -VA3 O6 O6 O O 0 1 N N N N N N 58.196 -28.929 -8.535 O6 VA3 8 -VA3 O7 O7 O O 0 1 N N N N N N 60.743 -29.879 -8.014 O7 VA3 9 -VA3 O9 O9 O O 0 1 N N N N N N 59.877 -29.349 -12.142 O9 VA3 10 -VA3 O8 O8 O O 0 1 N N N N N N 58.558 -31.482 -7.306 O8 VA3 11 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VA3 V1 V V 0.00 58.153 -29.634 -12.267 +VA3 O0 O O -2.00 57.752 -31.320 -11.780 +VA3 V2 V V 0.00 56.853 -28.475 -9.630 +VA3 O2 O O -2.00 56.360 -26.982 -9.198 +VA3 O3 O O -2.00 57.290 -28.469 -11.200 +VA3 O4 O O -2.00 55.633 -29.534 -9.409 +VA3 V3 V V 0.00 59.022 -30.540 -8.605 +VA3 O6 O O -2.00 58.126 -28.913 -8.712 +VA3 O7 O O -2.00 60.447 -29.699 -7.755 +VA3 O9 O O -2.00 59.930 -29.371 -12.147 +VA3 O8 O O -2.00 58.785 -31.636 -7.121 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -VA3 V1 O0 DOUB N N 1 1.8 0.07 1.8 0.07 -VA3 V1 O3 SING N N 2 1.8 0.07 1.8 0.07 -VA3 V1 O9 DOUB N N 3 1.8 0.07 1.8 0.07 -VA3 V2 O2 SING N N 4 1.63 0.04 1.63 0.04 -VA3 V2 O3 SING N N 5 1.63 0.04 1.63 0.04 -VA3 V2 O4 DOUB N N 6 1.63 0.04 1.63 0.04 -VA3 V2 O6 SING N N 7 1.63 0.04 1.63 0.04 -VA3 V3 O6 SING N N 8 1.86 0.19 1.86 0.19 -VA3 V3 O7 DOUB N N 9 1.86 0.19 1.86 0.19 -VA3 V3 O8 DOUB N N 10 1.86 0.19 1.86 0.19 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -VA3 InChI InChI 1.06 InChI=1S/H2O.7O.3V/h1H2;;;;;;;;;;/q;;;;;;;-1;;;+1/p-1 -VA3 InChIKey InChI 1.06 YEAGUQJQPBKCCU-UHFFFAOYSA-M -VA3 SMILES_CANONICAL CACTVS 3.385 O.[O-].O=[V](=O)O[V]O[V](=O)=O -VA3 SMILES CACTVS 3.385 O.[O-].O=[V](=O)O[V]O[V](=O)=O -VA3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O-]=[V]([O])(O[V](=O)=O)O[V](=O)=O" -VA3 SMILES "OpenEye OEToolkits" 2.0.7 "[O-]=[V]([O])(O[V](=O)=O)O[V](=O)=O" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -VA3 'Create component' 2002-08-08 RCSB -VA3 'Modify descriptor' 2023-09-23 RCSB - -_pdbe_chem_comp_drugbank_details.comp_id VA3 -_pdbe_chem_comp_drugbank_details.drugbank_id DB04219 -_pdbe_chem_comp_drugbank_details.type 'small molecule' -_pdbe_chem_comp_drugbank_details.name Trivanadate -_pdbe_chem_comp_drugbank_details.description ? -_pdbe_chem_comp_drugbank_details.cas_number ? -_pdbe_chem_comp_drugbank_details.mechanism_of_action ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -VA3 V1 V 4.299 -0.302 1 -VA3 O0 O 3.000 -1.052 2 -VA3 V2 V 6.897 -0.302 3 -VA3 O2 O 6.147 0.997 4 -VA3 O3 O 5.598 -1.052 5 -VA3 O4 O 7.647 -1.601 6 -VA3 V3 V 9.495 -0.302 7 -VA3 O6 O 8.196 0.448 8 -VA3 O7 O 10.794 0.448 9 -VA3 O9 O 4.299 1.198 10 -VA3 O8 O 9.495 -1.802 11 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -VA3 V1 O0 SINGLE NONE 1 -VA3 V1 O3 SINGLE NONE 2 -VA3 V1 O9 SINGLE NONE 3 -VA3 V2 O2 SINGLE NONE 4 -VA3 V2 O3 SINGLE NONE 5 -VA3 V2 O4 SINGLE NONE 6 -VA3 V2 O6 SINGLE NONE 7 -VA3 V3 O6 SINGLE NONE 8 -VA3 V3 O7 SINGLE NONE 9 -VA3 V3 O8 SINGLE NONE 10 - -_pdbe_chem_comp_rdkit_properties.comp_id VA3 -_pdbe_chem_comp_rdkit_properties.exactmw 277.801 -_pdbe_chem_comp_rdkit_properties.amw 280.818 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 8 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 4 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 11 -_pdbe_chem_comp_rdkit_properties.NumAtoms 11 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 11 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 76.978 -_pdbe_chem_comp_rdkit_properties.tpsa 141.020 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.927 -_pdbe_chem_comp_rdkit_properties.CrippenMR 5.602 -_pdbe_chem_comp_rdkit_properties.chi0v 8.798 -_pdbe_chem_comp_rdkit_properties.chi1v 7.528 -_pdbe_chem_comp_rdkit_properties.chi2v 5.667 -_pdbe_chem_comp_rdkit_properties.chi3v 5.667 -_pdbe_chem_comp_rdkit_properties.chi4v 3.821 -_pdbe_chem_comp_rdkit_properties.chi0n 4.608 -_pdbe_chem_comp_rdkit_properties.chi1n 1.826 -_pdbe_chem_comp_rdkit_properties.chi2n 0.333 -_pdbe_chem_comp_rdkit_properties.chi3n 0.333 -_pdbe_chem_comp_rdkit_properties.chi4n 0.178 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.433 -_pdbe_chem_comp_rdkit_properties.kappa1 12.433 -_pdbe_chem_comp_rdkit_properties.kappa2 5.225 -_pdbe_chem_comp_rdkit_properties.kappa3 7.783 -_pdbe_chem_comp_rdkit_properties.Phi 5.906 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -VA3 UniChem DrugBank DB04219 -VA3 UniChem PDBe VA3 -VA3 UniChem PubChem 131704270 -VA3 UniChem 'Probes And Drugs' PD059440 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VA3 V1 O0 DOUB 1.8 0.07 1.8 0.07 +VA3 V1 O3 SING 1.8 0.07 1.8 0.07 +VA3 V1 O9 DOUB 1.8 0.07 1.8 0.07 +VA3 V2 O2 SING 1.63 0.04 1.63 0.04 +VA3 V2 O3 SING 1.63 0.04 1.63 0.04 +VA3 V2 O4 DOUB 1.63 0.04 1.63 0.04 +VA3 V2 O6 SING 1.63 0.04 1.63 0.04 +VA3 V3 O6 SING 1.86 0.19 1.86 0.19 +VA3 V3 O7 DOUB 1.86 0.19 1.86 0.19 +VA3 V3 O8 DOUB 1.86 0.19 1.86 0.19 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -VA3 V1 3.047 -0.601 1.024 ETKDGv3 1 -VA3 O0 3.306 0.478 -0.600 ETKDGv3 2 -VA3 V2 0.127 0.349 0.500 ETKDGv3 3 -VA3 O2 0.335 -0.991 -0.925 ETKDGv3 4 -VA3 O3 1.408 -0.023 1.947 ETKDGv3 5 -VA3 O4 0.465 2.143 -0.231 ETKDGv3 6 -VA3 V3 -2.819 -0.183 -0.345 ETKDGv3 7 -VA3 O6 -1.705 0.266 1.212 ETKDGv3 8 -VA3 O7 -2.341 0.987 -1.853 ETKDGv3 9 -VA3 O9 2.891 -2.500 0.535 ETKDGv3 10 -VA3 O8 -4.715 0.074 0.109 ETKDGv3 11 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VA3 acedrg 302 'dictionary generator' +VA3 'acedrg_database' 12 'data source' +VA3 rdkit 2019.09.1 'Chemoinformatics tool' +VA3 servalcat 0.4.92 'optimization tool' +VA3 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -256,10 +81,3 @@ VA3 O2 V2 O6 109.435 2.647 VA3 O8 V3 O6 120.001 5.0 VA3 O8 V3 O7 90.0 5.0 VA3 O6 V3 O7 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VA3 servalcat 0.4.62 'optimization tool' diff --git a/v/VN3.cif b/v/VN3.cif index 4f6c2bdfea..86b48ad321 100644 --- a/v/VN3.cif +++ b/v/VN3.cif @@ -7,213 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VN3 VN3 vn3 NON-POLYMER 1 1 '.' +VN3 VN3 "VANADATE ION" NON-POLYMER 3 0 . data_comp_VN3 -_chem_comp.id VN3 -_chem_comp.name "VANADATE ION" -_chem_comp.type NON-POLYMER -_chem_comp.pdbx_type HETAI -_chem_comp.formula "O3 V" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms METAVANADATE -_chem_comp.pdbx_formal_charge -1 -_chem_comp.pdbx_initial_date 2005-07-14 -_chem_comp.pdbx_modified_date 2021-03-01 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 98.940 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code VN3 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code ? -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -VN3 V V V V -1 1 N N N N N N 35.995 23.865 6.691 V VN3 1 -VN3 O1 O1 O O 0 1 N N N N N N 36.134 22.104 6.711 O1 VN3 2 -VN3 O2 O2 O O 0 1 N N N N N N 35.358 24.610 8.145 O2 VN3 3 -VN3 O3 O3 O O 0 1 N N N N N N 36.280 24.806 5.233 O3 VN3 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VN3 V V V -1.00 35.888 23.823 6.678 +VN3 O1 O O -2.00 36.060 22.213 6.624 +VN3 O2 O O -2.00 35.554 24.556 8.084 +VN3 O3 O O -2.00 36.049 24.700 5.326 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -VN3 V O1 DOUB N N 1 1.65 0.05 1.65 0.05 -VN3 V O2 DOUB N N 2 1.65 0.05 1.65 0.05 -VN3 V O3 DOUB N N 3 1.65 0.05 1.65 0.05 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -VN3 SMILES ACDLabs 10.04 O=[V-](=O)=O -VN3 SMILES_CANONICAL CACTVS 3.341 O=[V-](=O)=O -VN3 SMILES CACTVS 3.341 O=[V-](=O)=O -VN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O=[V-](=O)=O -VN3 SMILES "OpenEye OEToolkits" 1.5.0 O=[V-](=O)=O -VN3 InChI InChI 1.03 InChI=1S/3O.V/q;;;-1 -VN3 InChIKey InChI 1.03 YTVPPYMZCLYRBX-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -VN3 "SYSTEMATIC NAME" ACDLabs 10.04 trioxovanadate(1-) -VN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trioxovanadium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -VN3 'Create component' 2005-07-14 RCSB -VN3 'Modify descriptor' 2011-06-04 RCSB -VN3 'Modify synonyms' 2021-03-01 PDBE - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id VN3 -_pdbx_chem_comp_synonyms.name METAVANADATE -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -_pdbe_chem_comp_synonyms.comp_id VN3 -_pdbe_chem_comp_synonyms.name METAVANADATE -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -VN3 V V 0.000 0.000 1 -VN3 O1 O 1.298 0.751 2 -VN3 O2 O -1.300 0.749 3 -VN3 O3 O 0.001 -1.500 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -VN3 V O1 DOUBLE NONE 1 -VN3 V O2 DOUBLE NONE 2 -VN3 V O3 DOUBLE NONE 3 - -_pdbe_chem_comp_rdkit_properties.comp_id VN3 -_pdbe_chem_comp_rdkit_properties.exactmw 97.932 -_pdbe_chem_comp_rdkit_properties.amw 98.939 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 26.852 -_pdbe_chem_comp_rdkit_properties.tpsa 51.210 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -0.359 -_pdbe_chem_comp_rdkit_properties.CrippenMR 2.059 -_pdbe_chem_comp_rdkit_properties.chi0v 3.069 -_pdbe_chem_comp_rdkit_properties.chi1v 2.258 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.672 -_pdbe_chem_comp_rdkit_properties.chi1n 0.548 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha -0.016 -_pdbe_chem_comp_rdkit_properties.kappa1 3.984 -_pdbe_chem_comp_rdkit_properties.kappa2 1.319 -_pdbe_chem_comp_rdkit_properties.kappa3 7917.873 -_pdbe_chem_comp_rdkit_properties.Phi 1.314 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -VN3 UniChem PDBe VN3 -VN3 UniChem BRENDA 12727 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VN3 V O1 DOUB 1.62 0.02 1.62 0.02 +VN3 V O2 DOUB 1.62 0.02 1.62 0.02 +VN3 V O3 DOUB 1.62 0.02 1.62 0.02 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -VN3 V 0.196 0.221 0.678 ETKDGv3 1 -VN3 O1 -1.110 -1.555 -0.128 ETKDGv3 2 -VN3 O2 1.747 -0.226 -0.284 ETKDGv3 3 -VN3 O3 -0.834 1.560 -0.265 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VN3 acedrg 302 'dictionary generator' +VN3 'acedrg_database' 12 'data source' +VN3 rdkit 2019.09.1 'Chemoinformatics tool' +VN3 servalcat 0.4.92 'optimization tool' +VN3 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -222,13 +55,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VN3 O3 V O2 109.471 5.0 -VN3 O3 V O1 109.471 5.0 -VN3 O2 V O1 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VN3 servalcat 0.4.62 'optimization tool' +VN3 O1 V O3 120.001 5.0 +VN3 O1 V O2 120.001 5.0 +VN3 O3 V O2 119.999 5.0 diff --git a/v/VN4.cif b/v/VN4.cif index 5b0bb77b1d..691e5b3b63 100644 --- a/v/VN4.cif +++ b/v/VN4.cif @@ -7,208 +7,46 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VN4 VN4 vn4 NON-POLYMER 1 1 '.' +VN4 VN4 oxido(dioxo)vanadium NON-POLYMER 3 0 . data_comp_VN4 -_chem_comp.id VN4 -_chem_comp.name oxido(dioxo)vanadium -_chem_comp.type NON-POLYMER -_chem_comp.formula "O3 V" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -1 -_chem_comp.pdbx_initial_date 2007-12-12 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 98.940 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code VN4 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 2RAR -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -VN4 V V V V 0 1 N N N N N N 12.269 30.619 40.290 V VN4 1 -VN4 O1 O1 O O 0 1 N N N N N N 10.781 29.824 40.302 O1 VN4 2 -VN4 O2 O2 O O -1 1 N N N N N N 13.575 29.834 39.564 O2 VN4 3 -VN4 O3 O3 O O 0 1 N N N N N N 12.373 32.368 40.167 O3 VN4 4 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VN4 V V V 0.00 12.253 30.665 40.221 +VN4 O1 O O -2.00 10.829 29.880 40.426 +VN4 O2 O O -2.00 13.552 29.862 39.622 +VN4 O3 O O -2.00 12.347 32.279 40.501 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -VN4 V O1 DOUB N N 1 1.64 0.03 1.64 0.03 -VN4 O2 V SING N N 2 1.64 0.03 1.64 0.03 -VN4 O3 V DOUB N N 3 1.64 0.03 1.64 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -VN4 SMILES ACDLabs 10.04 "[O-][V](=O)=O" -VN4 SMILES_CANONICAL CACTVS 3.341 "[O-][V](=O)=O" -VN4 SMILES CACTVS 3.341 "[O-][V](=O)=O" -VN4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][V](=O)=O" -VN4 SMILES "OpenEye OEToolkits" 1.5.0 "[O-][V](=O)=O" -VN4 InChI InChI 1.03 InChI=1S/3O.V/q;;-1; -VN4 InChIKey InChI 1.03 ALTWGIIQPLQAAM-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -VN4 "SYSTEMATIC NAME" ACDLabs 10.04 oxido(dioxo)vanadium -VN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxido-dioxo-vanadium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -VN4 'Create component' 2007-12-12 RCSB -VN4 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -VN4 V V 4.299 0.375 1 -VN4 O1 O 5.598 1.125 2 -VN4 O2 O 3.000 1.125 3 -VN4 O3 O 4.299 -1.125 4 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -VN4 V O1 DOUBLE NONE 1 -VN4 O2 V SINGLE NONE 2 -VN4 O3 V DOUBLE NONE 3 - -_pdbe_chem_comp_rdkit_properties.comp_id VN4 -_pdbe_chem_comp_rdkit_properties.exactmw 97.932 -_pdbe_chem_comp_rdkit_properties.amw 98.939 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 3 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumAtoms 4 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 4 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 27.615 -_pdbe_chem_comp_rdkit_properties.tpsa 57.200 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -1.429 -_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 -_pdbe_chem_comp_rdkit_properties.chi0v 3.069 -_pdbe_chem_comp_rdkit_properties.chi1v 2.258 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 1.672 -_pdbe_chem_comp_rdkit_properties.chi1n 0.548 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.144 -_pdbe_chem_comp_rdkit_properties.kappa1 4.144 -_pdbe_chem_comp_rdkit_properties.kappa2 1.462 -_pdbe_chem_comp_rdkit_properties.kappa3 134.663 -_pdbe_chem_comp_rdkit_properties.Phi 1.515 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -VN4 UniChem PDBe VN4 -VN4 UniChem ChEBI 75224 -VN4 UniChem fdasrs 3WHH0066W5 -VN4 UniChem PubChem 26218 -VN4 UniChem BRENDA 117572 -VN4 UniChem BRENDA 232747 -VN4 UniChem rxnorm METAVANADATE -VN4 UniChem 'EPA CompTox Dashboard' DTXSID00190798 -VN4 UniChem ACTor 37353-31-4 -VN4 UniChem BindingDb 50115732 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VN4 V O1 DOUB 1.64 0.03 1.64 0.03 +VN4 O2 V SING 1.64 0.03 1.64 0.03 +VN4 O3 V DOUB 1.64 0.03 1.64 0.03 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -VN4 V -0.521 0.193 -0.671 ETKDGv3 1 -VN4 O1 1.842 -0.635 0.269 ETKDGv3 2 -VN4 O2 -1.111 -1.183 -0.689 ETKDGv3 3 -VN4 O3 -0.210 1.625 0.438 ETKDGv3 4 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VN4 acedrg 302 'dictionary generator' +VN4 'acedrg_database' 12 'data source' +VN4 rdkit 2019.09.1 'Chemoinformatics tool' +VN4 servalcat 0.4.92 'optimization tool' +VN4 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -220,10 +58,3 @@ _chem_comp_angle.value_angle_esd VN4 O3 V O1 119.941 9.227 VN4 O3 V O2 119.941 9.227 VN4 O1 V O2 119.941 9.227 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VN4 servalcat 0.4.62 'optimization tool' diff --git a/v/VO3.cif b/v/VO3.cif index 29e3a5afaa..21b74a3fae 100644 --- a/v/VO3.cif +++ b/v/VO3.cif @@ -7,257 +7,72 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VO3 VO3 vo3 NON-POLYMER 1 1 '.' +VO3 VO3 TETRAMETAVANADATE NON-POLYMER 13 0 . data_comp_VO3 -_chem_comp.id VO3 -_chem_comp.name TETRAMETAVANADATE -_chem_comp.type NON-POLYMER -_chem_comp.formula "O13 V4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -6 -_chem_comp.pdbx_initial_date 2002-01-24 -_chem_comp.pdbx_modified_date 2011-06-07 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 411.758 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code VO3 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1E59 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -VO3 V1 V1 V V 0 1 N N N N N N 33.475 20.701 20.301 V1 VO3 1 -VO3 O0 O0 O O 0 1 N N N N N N 35.240 20.880 20.640 O0 VO3 2 -VO3 O1 O1 O O -1 1 N N N N N N 32.942 19.152 20.102 O1 VO3 3 -VO3 O30 O30 O O -1 1 N N N N N N 33.030 21.757 18.939 O30 VO3 4 -VO3 V2 V2 V V 0 1 N N N N N N 31.850 22.694 22.420 V2 VO3 5 -VO3 O2 O2 O O 0 1 N N N N N N 30.913 23.565 21.336 O2 VO3 6 -VO3 O3 O3 O O 0 1 N N N N N N 32.520 21.197 21.774 O3 VO3 7 -VO3 O4 O4 O O -1 1 N N N N N N 30.819 22.308 23.700 O4 VO3 8 -VO3 V3 V3 V V 0 1 N N N N N N 34.177 25.210 23.025 V3 VO3 9 -VO3 O5 O5 O O 0 1 N N N N N N 33.431 26.485 22.131 O5 VO3 10 -VO3 O6 O6 O O 0 1 N N N N N N 33.152 23.784 23.063 O6 VO3 11 -VO3 O7 O7 O O -1 1 N N N N N N 34.276 25.770 24.615 O7 VO3 12 -VO3 V4 V4 V V 0 1 N N N N N N 36.736 24.039 21.171 V4 VO3 13 -VO3 O8 O8 O O 0 1 N N N N N N 35.818 24.948 22.483 O8 VO3 14 -VO3 O10 O10 O O 0 1 N N N N N N 37.630 25.140 20.360 O10 VO3 15 -VO3 O11 O11 O O -1 1 N N N N N N 37.710 23.050 22.140 O11 VO3 16 -VO3 O00 O00 O O -1 1 N N N N N N 35.805 23.069 19.964 O00 VO3 17 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VO3 V1 V V 0.00 33.423 20.720 20.426 +VO3 O0 O O -2.00 35.008 20.556 20.769 +VO3 O1 O O -2.00 32.768 19.250 20.168 +VO3 O30 O O -2.00 33.248 21.636 19.089 +VO3 V2 V V 0.00 32.002 22.751 22.381 +VO3 O2 O O -2.00 31.005 23.487 21.321 +VO3 O3 O O -2.00 32.668 21.439 21.679 +VO3 O4 O O -2.00 31.156 22.294 23.696 +VO3 V3 V V 0.00 34.157 25.084 22.955 +VO3 O5 O O -2.00 33.495 26.344 22.160 +VO3 O6 O O -2.00 33.181 23.786 22.826 +VO3 O7 O O -2.00 34.342 25.471 24.528 +VO3 V4 V V 0.00 36.675 24.105 21.245 +VO3 O8 O O -2.00 35.612 24.737 22.306 +VO3 O10 O O -2.00 37.610 25.295 20.638 +VO3 O11 O O -2.00 37.614 23.010 22.003 +VO3 O00 O O -2.00 35.865 23.378 20.031 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -VO3 V1 O0 DOUB N N 1 1.63 0.04 1.63 0.04 -VO3 V1 O1 SING N N 2 1.63 0.04 1.63 0.04 -VO3 V1 O30 SING N N 3 1.63 0.04 1.63 0.04 -VO3 V1 O3 SING N N 4 1.63 0.04 1.63 0.04 -VO3 V2 O2 DOUB N N 5 1.63 0.04 1.63 0.04 -VO3 V2 O3 SING N N 6 1.63 0.04 1.63 0.04 -VO3 V2 O4 SING N N 7 1.63 0.04 1.63 0.04 -VO3 V2 O6 SING N N 8 1.63 0.04 1.63 0.04 -VO3 V3 O5 DOUB N N 9 1.63 0.04 1.63 0.04 -VO3 V3 O6 SING N N 10 1.63 0.04 1.63 0.04 -VO3 V3 O7 SING N N 11 1.63 0.04 1.63 0.04 -VO3 V3 O8 SING N N 12 1.63 0.04 1.63 0.04 -VO3 V4 O8 SING N N 13 1.63 0.04 1.63 0.04 -VO3 V4 O10 DOUB N N 14 1.63 0.04 1.63 0.04 -VO3 V4 O11 SING N N 15 1.63 0.04 1.63 0.04 -VO3 V4 O00 SING N N 16 1.63 0.04 1.63 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -VO3 InChI InChI 1.03 InChI=1S/13O.4V/q;;;;;;;6*-1;;;; -VO3 InChIKey InChI 1.03 JXIADNYSXBZKBU-UHFFFAOYSA-N -VO3 SMILES_CANONICAL CACTVS 3.370 "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" -VO3 SMILES CACTVS 3.370 "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" -VO3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "[O-][V](=O)([O-])O[V](=O)([O-])O[V](=O)([O-])O[V](=O)([O-])[O-]" -VO3 SMILES "OpenEye OEToolkits" 1.7.2 "[O-][V](=O)([O-])O[V](=O)([O-])O[V](=O)([O-])O[V](=O)([O-])[O-]" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -VO3 'Create component' 2002-01-24 RCSB -VO3 'Modify descriptor' 2011-06-04 RCSB -VO3 'Modify descriptor' 2011-06-07 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -VO3 V1 V 4.299 0.000 1 -VO3 O0 O 3.000 0.750 2 -VO3 O1 O 3.549 -1.299 3 -VO3 O30 O 5.049 1.299 4 -VO3 V2 V 6.897 0.000 5 -VO3 O2 O 6.147 1.299 6 -VO3 O3 O 5.598 -0.750 7 -VO3 O4 O 7.647 -1.299 8 -VO3 V3 V 9.495 0.000 9 -VO3 O5 O 10.245 1.299 10 -VO3 O6 O 8.196 0.750 11 -VO3 O7 O 8.745 -1.299 12 -VO3 V4 V 12.093 0.000 13 -VO3 O8 O 10.794 -0.750 14 -VO3 O10 O 13.392 0.750 15 -VO3 O11 O 12.843 -1.299 16 -VO3 O00 O 11.343 1.299 17 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -VO3 V1 O0 DOUBLE NONE 1 -VO3 V1 O1 SINGLE NONE 2 -VO3 V1 O30 SINGLE NONE 3 -VO3 V1 O3 SINGLE NONE 4 -VO3 V2 O2 DOUBLE NONE 5 -VO3 V2 O3 SINGLE NONE 6 -VO3 V2 O4 SINGLE NONE 7 -VO3 V2 O6 SINGLE NONE 8 -VO3 V3 O5 DOUBLE NONE 9 -VO3 V3 O6 SINGLE NONE 10 -VO3 V3 O7 SINGLE NONE 11 -VO3 V3 O8 SINGLE NONE 12 -VO3 V4 O8 SINGLE NONE 13 -VO3 V4 O10 DOUBLE NONE 14 -VO3 V4 O11 SINGLE NONE 15 -VO3 V4 O00 SINGLE NONE 16 - -_pdbe_chem_comp_rdkit_properties.comp_id VO3 -_pdbe_chem_comp_rdkit_properties.exactmw 407.726 -_pdbe_chem_comp_rdkit_properties.amw 411.755 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 13 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 6 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 13 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumAtoms 17 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 17 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 105.983 -_pdbe_chem_comp_rdkit_properties.tpsa 234.330 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -7.824 -_pdbe_chem_comp_rdkit_properties.CrippenMR 6.001 -_pdbe_chem_comp_rdkit_properties.chi0v 12.683 -_pdbe_chem_comp_rdkit_properties.chi1v 12.044 -_pdbe_chem_comp_rdkit_properties.chi2v 10.200 -_pdbe_chem_comp_rdkit_properties.chi3v 10.200 -_pdbe_chem_comp_rdkit_properties.chi4v 8.336 -_pdbe_chem_comp_rdkit_properties.chi0n 7.096 -_pdbe_chem_comp_rdkit_properties.chi1n 2.921 -_pdbe_chem_comp_rdkit_properties.chi2n 0.600 -_pdbe_chem_comp_rdkit_properties.chi3n 0.600 -_pdbe_chem_comp_rdkit_properties.chi4n 0.397 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 1.178 -_pdbe_chem_comp_rdkit_properties.kappa1 18.178 -_pdbe_chem_comp_rdkit_properties.kappa2 5.662 -_pdbe_chem_comp_rdkit_properties.kappa3 10.759 -_pdbe_chem_comp_rdkit_properties.Phi 6.054 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -VO3 UniChem PDBe VO3 -VO3 UniChem ChEBI 46409 -VO3 UniChem PubChem 16019987 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VO3 V1 O0 DOUB 1.63 0.04 1.63 0.04 +VO3 V1 O1 SING 1.63 0.04 1.63 0.04 +VO3 V1 O30 SING 1.63 0.04 1.63 0.04 +VO3 V1 O3 SING 1.63 0.04 1.63 0.04 +VO3 V2 O2 DOUB 1.63 0.04 1.63 0.04 +VO3 V2 O3 SING 1.63 0.04 1.63 0.04 +VO3 V2 O4 SING 1.63 0.04 1.63 0.04 +VO3 V2 O6 SING 1.63 0.04 1.63 0.04 +VO3 V3 O5 DOUB 1.63 0.04 1.63 0.04 +VO3 V3 O6 SING 1.63 0.04 1.63 0.04 +VO3 V3 O7 SING 1.63 0.04 1.63 0.04 +VO3 V3 O8 SING 1.63 0.04 1.63 0.04 +VO3 V4 O8 SING 1.63 0.04 1.63 0.04 +VO3 V4 O10 DOUB 1.63 0.04 1.63 0.04 +VO3 V4 O11 SING 1.63 0.04 1.63 0.04 +VO3 V4 O00 SING 1.63 0.04 1.63 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -VO3 V1 -4.572 0.318 -0.618 ETKDGv3 1 -VO3 O0 -6.138 -0.447 -0.836 ETKDGv3 2 -VO3 O1 -3.871 0.885 -2.366 ETKDGv3 3 -VO3 O30 -4.769 1.888 0.551 ETKDGv3 4 -VO3 V2 -1.538 -0.269 -0.226 ETKDGv3 5 -VO3 O2 -1.089 -0.782 -1.845 ETKDGv3 6 -VO3 O3 -3.327 -0.962 0.208 ETKDGv3 7 -VO3 O4 -1.555 1.696 -0.139 ETKDGv3 8 -VO3 V3 1.509 -0.776 0.182 ETKDGv3 9 -VO3 O5 1.757 -2.122 -0.919 ETKDGv3 10 -VO3 O6 -0.235 -0.970 1.071 ETKDGv3 11 -VO3 O7 1.549 0.913 -0.826 ETKDGv3 12 -VO3 V4 4.457 0.113 0.656 ETKDGv3 13 -VO3 O8 2.934 -0.767 1.538 ETKDGv3 14 -VO3 O10 4.560 -0.422 -1.014 ETKDGv3 15 -VO3 O11 4.209 2.063 0.707 ETKDGv3 16 -VO3 O00 6.119 -0.359 1.597 ETKDGv3 17 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VO3 acedrg 302 'dictionary generator' +VO3 'acedrg_database' 12 'data source' +VO3 rdkit 2019.09.1 'Chemoinformatics tool' +VO3 servalcat 0.4.92 'optimization tool' +VO3 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -290,10 +105,3 @@ VO3 O10 V4 O11 109.435 2.647 VO3 O00 V4 O8 109.435 2.647 VO3 O00 V4 O11 109.435 2.647 VO3 O8 V4 O11 109.435 2.647 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VO3 servalcat 0.4.62 'optimization tool' diff --git a/v/VO4.cif b/v/VO4.cif index ad45a087a8..9c037e757c 100644 --- a/v/VO4.cif +++ b/v/VO4.cif @@ -7,214 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VO4 VO4 vo4 NON-POLYMER 1 1 '.' +VO4 VO4 "VANADATE ION" NON-POLYMER 4 0 . data_comp_VO4 -_chem_comp.id VO4 -_chem_comp.name "VANADATE ION" -_chem_comp.type NON-POLYMER -_chem_comp.pdbx_type HETAI -_chem_comp.formula "O4 V" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -3 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 114.939 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code VO4 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 3RNT -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -VO4 V V V V 0 1 N N N N N N 19.689 13.619 1.453 V VO4 1 -VO4 O1 O1 O O 0 1 N N N N N N 20.427 13.467 -0.104 O1 VO4 2 -VO4 O2 O2 O O -1 1 N N N N N N 18.661 12.468 2.157 O2 VO4 3 -VO4 O3 O3 O O -1 1 N N N N N N 21.002 14.443 2.094 O3 VO4 4 -VO4 O4 O4 O O -1 1 N N N N N N 18.348 14.639 1.032 O4 VO4 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VO4 V V V 0.00 19.650 13.666 1.380 +VO4 O1 O O -2.00 20.274 13.149 -0.034 +VO4 O2 O O -2.00 19.006 12.402 2.184 +VO4 O3 O O -2.00 20.830 14.338 2.281 +VO4 O4 O O -2.00 18.490 14.773 1.090 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -VO4 V O1 DOUB N N 1 1.63 0.04 1.63 0.04 -VO4 V O2 SING N N 2 1.63 0.04 1.63 0.04 -VO4 V O3 SING N N 3 1.63 0.04 1.63 0.04 -VO4 V O4 SING N N 4 1.63 0.04 1.63 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -VO4 SMILES ACDLabs 10.04 "[O-][V]([O-])([O-])=O" -VO4 SMILES_CANONICAL CACTVS 3.341 "[O-][V]([O-])([O-])=O" -VO4 SMILES CACTVS 3.341 "[O-][V]([O-])([O-])=O" -VO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][V](=O)([O-])[O-]" -VO4 SMILES "OpenEye OEToolkits" 1.5.0 "[O-][V](=O)([O-])[O-]" -VO4 InChI InChI 1.03 InChI=1S/4O.V/q;3*-1; -VO4 InChIKey InChI 1.03 LSGOVYNHVSXFFJ-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -VO4 "SYSTEMATIC NAME" ACDLabs 10.04 trioxido(oxo)vanadium -VO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trioxido-oxo-vanadium - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -VO4 'Create component' 1999-07-08 RCSB -VO4 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -VO4 V V 4.299 0.000 1 -VO4 O1 O 5.598 0.750 2 -VO4 O2 O 3.000 -0.750 3 -VO4 O3 O 3.549 1.299 4 -VO4 O4 O 5.049 -1.299 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -VO4 V O1 DOUBLE NONE 1 -VO4 V O2 SINGLE NONE 2 -VO4 V O3 SINGLE NONE 3 -VO4 V O4 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id VO4 -_pdbe_chem_comp_rdkit_properties.exactmw 113.928 -_pdbe_chem_comp_rdkit_properties.amw 114.938 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 31.633 -_pdbe_chem_comp_rdkit_properties.tpsa 86.250 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -3.688 -_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 -_pdbe_chem_comp_rdkit_properties.chi0v 3.477 -_pdbe_chem_comp_rdkit_properties.chi1v 3.011 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.080 -_pdbe_chem_comp_rdkit_properties.chi1n 0.730 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.264 -_pdbe_chem_comp_rdkit_properties.kappa1 5.264 -_pdbe_chem_comp_rdkit_properties.kappa2 1.158 -_pdbe_chem_comp_rdkit_properties.kappa3 312.750 -_pdbe_chem_comp_rdkit_properties.Phi 1.219 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -VO4 UniChem PDBe VO4 -VO4 UniChem ChEBI 46442 -VO4 UniChem 'PubChem TPHARMA' 15170546 -VO4 UniChem PubChem 61672 -VO4 UniChem BRENDA 1328 -VO4 UniChem BRENDA 136055 -VO4 UniChem BRENDA 233 -VO4 UniChem BRENDA 4578 -VO4 UniChem BRENDA 8367 -VO4 UniChem BindingDb 50391109 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VO4 V O1 DOUB 1.63 0.04 1.63 0.04 +VO4 V O2 SING 1.63 0.04 1.63 0.04 +VO4 V O3 SING 1.63 0.04 1.63 0.04 +VO4 V O4 SING 1.63 0.04 1.63 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -VO4 V 0.001 -0.003 0.042 ETKDGv3 1 -VO4 O1 0.030 -0.124 1.794 ETKDGv3 2 -VO4 O2 -1.509 -1.049 -0.662 ETKDGv3 3 -VO4 O3 -0.207 1.882 -0.481 ETKDGv3 4 -VO4 O4 1.685 -0.705 -0.693 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VO4 acedrg 302 'dictionary generator' +VO4 'acedrg_database' 12 'data source' +VO4 rdkit 2019.09.1 'Chemoinformatics tool' +VO4 servalcat 0.4.92 'optimization tool' +VO4 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -229,10 +63,3 @@ VO4 O1 V O4 109.435 2.647 VO4 O2 V O3 109.435 2.647 VO4 O2 V O4 109.435 2.647 VO4 O3 V O4 109.435 2.647 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VO4 servalcat 0.4.62 'optimization tool' diff --git a/v/VQ8.cif b/v/VQ8.cif index 5728ccc9cf..b71c813fbb 100644 --- a/v/VQ8.cif +++ b/v/VQ8.cif @@ -7,244 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VQ8 VQ8 vq8 NON-POLYMER 1 1 '.' +VQ8 VQ8 "hybrid cluster" NON-POLYMER 5 0 . data_comp_VQ8 -_chem_comp.id VQ8 -_chem_comp.name "hybrid cluster" -_chem_comp.type non-polymer -_chem_comp.formula "Fe4 O3 S2" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2023-03-27 -_chem_comp.pdbx_modified_date 2023-04-14 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 335.508 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code VQ8 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag Y -_chem_comp.pdbx_model_coordinates_db_code 8CNS -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -VQ8 O10 O1 O O 0 1 N N N N N N 34.840 19.709 23.179 O10 VQ8 1 -VQ8 O8 O2 O O 0 1 N N N N N N 35.000 21.066 26.564 O08 VQ8 2 -VQ8 O9 O3 O O 0 1 N N N N N N 36.916 20.757 24.460 O09 VQ8 3 -VQ8 S5 S1 S S 0 1 N N N N N N 32.577 18.817 25.605 S05 VQ8 4 -VQ8 S6 S2 S S 0 1 N N N N N N 32.850 22.200 24.382 S06 VQ8 5 -VQ8 FE5 FE1 FE FE 0 0 N N N N N N 32.934 20.011 23.678 FE01 VQ8 6 -VQ8 FE6 FE2 FE FE 0 0 N N N N N N 32.986 20.963 26.308 FE02 VQ8 7 -VQ8 FE7 FE3 FE FE 0 0 N N N N N N 36.541 19.143 23.302 FE03 VQ8 8 -VQ8 FE8 FE4 FE FE 0 0 N N N N N N 35.320 21.954 24.733 FE04 VQ8 9 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VQ8 O10 O O -2.00 34.846 19.798 22.694 +VQ8 O8 O O -2.00 35.038 21.474 26.669 +VQ8 O9 O O -2.00 36.827 20.613 24.773 +VQ8 S5 S S -2.00 33.273 18.767 25.637 +VQ8 S6 S S -2.00 32.986 22.332 24.372 +VQ8 FE5 FE FE 0.00 33.227 20.093 23.727 +VQ8 FE6 FE FE 0.00 33.350 21.025 26.220 +VQ8 FE7 FE FE 0.00 36.680 19.142 23.347 +VQ8 FE8 FE FE 0.00 35.069 21.451 24.675 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -VQ8 O10 FE5 SING N N 1 1.9 0.1 1.9 0.1 -VQ8 O10 FE7 SING N N 2 1.99 0.13 1.99 0.13 -VQ8 O8 FE6 SING N N 3 1.9 0.1 1.9 0.1 -VQ8 O8 FE8 SING N N 4 1.99 0.13 1.99 0.13 -VQ8 O9 FE7 SING N N 5 1.99 0.13 1.99 0.13 -VQ8 O9 FE8 SING N N 6 1.99 0.13 1.99 0.13 -VQ8 S5 FE5 SING N N 7 2.33 0.06 2.33 0.06 -VQ8 S5 FE6 SING N N 8 2.33 0.06 2.33 0.06 -VQ8 S6 FE5 SING N N 9 2.33 0.06 2.33 0.06 -VQ8 S6 FE6 SING N N 10 2.33 0.06 2.33 0.06 -VQ8 S6 FE8 SING N N 11 2.3 0.09 2.3 0.09 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -VQ8 InChI InChI 1.06 InChI=1S/4Fe.3O.2S -VQ8 InChIKey InChI 1.06 DEAINXNPDRNZAH-UHFFFAOYSA-N -VQ8 SMILES_CANONICAL CACTVS 3.385 O1[Fe]O[Fe]2O[Fe](S[Fe]1)S2 -VQ8 SMILES CACTVS 3.385 O1[Fe]O[Fe]2O[Fe](S[Fe]1)S2 -VQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2S[Fe]3[S]2[Fe]1O3 -VQ8 SMILES "OpenEye OEToolkits" 2.0.7 O1[Fe]O[Fe]2S[Fe]3[S]2[Fe]1O3 - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -VQ8 'Create component' 2023-03-27 PDBE -VQ8 'Initial release' 2023-04-19 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -VQ8 O10 O 2.050 -0.098 1 -VQ8 O8 O -2.298 -0.479 2 -VQ8 O9 O 0.209 -1.932 3 -VQ8 S5 S 0.605 2.414 4 -VQ8 S6 S -0.459 0.579 5 -VQ8 FE5 Fe 0.991 0.964 6 -VQ8 FE6 Fe -1.907 0.969 7 -VQ8 FE7 Fe 1.659 -1.547 8 -VQ8 FE8 Fe -0.850 -0.870 9 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -VQ8 O10 FE5 SINGLE NONE 1 -VQ8 O10 FE7 SINGLE NONE 2 -VQ8 O8 FE6 SINGLE NONE 3 -VQ8 O8 FE8 SINGLE NONE 4 -VQ8 O9 FE7 SINGLE NONE 5 -VQ8 O9 FE8 SINGLE NONE 6 -VQ8 S5 FE5 SINGLE NONE 7 -VQ8 S5 FE6 SINGLE NONE 8 -VQ8 S6 FE5 SINGLE NONE 9 -VQ8 S6 FE6 SINGLE NONE 10 -VQ8 S6 FE8 SINGLE NONE 11 - -_pdbe_chem_comp_substructure.comp_id VQ8 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'O1[Fe]O[Fe]2S[Fe]3O[Fe]1[S]23' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.3O.2S -_pdbe_chem_comp_substructure.substructure_inchikeys DEAINXNPDRNZAH-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -VQ8 O10 S1 1 -VQ8 O8 S1 1 -VQ8 O9 S1 1 -VQ8 S5 S1 1 -VQ8 S6 S1 1 -VQ8 FE5 S1 1 -VQ8 FE6 S1 1 -VQ8 FE7 S1 1 -VQ8 FE8 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id VQ8 -_pdbe_chem_comp_rdkit_properties.exactmw 335.669 -_pdbe_chem_comp_rdkit_properties.amw 335.511 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 3 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 75.370 -_pdbe_chem_comp_rdkit_properties.tpsa 27.690 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.081 -_pdbe_chem_comp_rdkit_properties.CrippenMR 18.437 -_pdbe_chem_comp_rdkit_properties.chi0v 9.505 -_pdbe_chem_comp_rdkit_properties.chi1v 12.497 -_pdbe_chem_comp_rdkit_properties.chi2v 37.542 -_pdbe_chem_comp_rdkit_properties.chi3v 37.542 -_pdbe_chem_comp_rdkit_properties.chi4v 43.160 -_pdbe_chem_comp_rdkit_properties.chi0n 3.455 -_pdbe_chem_comp_rdkit_properties.chi1n 1.588 -_pdbe_chem_comp_rdkit_properties.chi2n 0.542 -_pdbe_chem_comp_rdkit_properties.chi3n 0.542 -_pdbe_chem_comp_rdkit_properties.chi4n 0.300 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 2.658 -_pdbe_chem_comp_rdkit_properties.kappa1 7.099 -_pdbe_chem_comp_rdkit_properties.kappa2 2.573 -_pdbe_chem_comp_rdkit_properties.kappa3 0.973 -_pdbe_chem_comp_rdkit_properties.Phi 2.029 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -VQ8 UniChem PDBe FS2 -VQ8 UniChem PDBe VQ8 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VQ8 O10 FE5 SING 1.9 0.1 1.9 0.1 +VQ8 O10 FE7 SING 1.99 0.13 1.99 0.13 +VQ8 O8 FE6 SING 1.9 0.1 1.9 0.1 +VQ8 O8 FE8 SING 1.96 0.06 1.96 0.06 +VQ8 O9 FE7 SING 1.99 0.13 1.99 0.13 +VQ8 O9 FE8 SING 1.96 0.06 1.96 0.06 +VQ8 S5 FE5 SING 2.33 0.06 2.33 0.06 +VQ8 S5 FE6 SING 2.33 0.06 2.33 0.06 +VQ8 S6 FE5 SING 2.33 0.06 2.33 0.06 +VQ8 S6 FE6 SING 2.33 0.06 2.33 0.06 +VQ8 S6 FE8 SING 2.27 0.04 2.27 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -VQ8 O10 1.546 0.724 -0.220 ETKDGv3 1 -VQ8 O8 -1.693 -0.585 -0.433 ETKDGv3 2 -VQ8 O9 0.851 -1.760 -0.019 ETKDGv3 3 -VQ8 S5 -0.715 1.170 1.740 ETKDGv3 4 -VQ8 S6 -0.613 0.947 -1.094 ETKDGv3 5 -VQ8 FE5 0.314 1.557 0.703 ETKDGv3 6 -VQ8 FE6 -0.878 0.066 -1.293 ETKDGv3 7 -VQ8 FE7 1.977 -0.782 -0.099 ETKDGv3 8 -VQ8 FE8 -0.790 -1.338 0.716 ETKDGv3 9 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VQ8 acedrg 302 'dictionary generator' +VQ8 'acedrg_database' 12 'data source' +VQ8 rdkit 2019.09.1 'Chemoinformatics tool' +VQ8 servalcat 0.4.92 'optimization tool' +VQ8 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -260,13 +75,6 @@ VQ8 S5 FE6 S6 109.471 5.0 VQ8 S5 FE6 O8 109.471 5.0 VQ8 S6 FE6 O8 109.471 5.0 VQ8 O10 FE7 O9 90.0 5.0 -VQ8 S6 FE8 O9 120.001 5.0 +VQ8 S6 FE8 O9 180.0 5.0 VQ8 S6 FE8 O8 90.0 5.0 VQ8 O9 FE8 O8 90.0 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VQ8 servalcat 0.4.62 'optimization tool' diff --git a/v/VV2.cif b/v/VV2.cif index 52e5a88d39..c89da9b13d 100644 --- a/v/VV2.cif +++ b/v/VV2.cif @@ -7,235 +7,56 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -VV2 VV2 vv2 NON-POLYMER 1 1 '.' +VV2 VV2 "Fe-S cluster" NON-POLYMER 3 0 . data_comp_VV2 -_chem_comp.id VV2 -_chem_comp.name "Fe-S cluster" -_chem_comp.type non-polymer -_chem_comp.formula "Fe4 S3" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2023-04-05 -_chem_comp.pdbx_modified_date 2023-12-01 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 319.575 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code VV2 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 8ON3 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -VV2 S4 S1 S S 0 1 N N N N N N 98.179 10.164 81.799 S4 VV2 1 -VV2 S2 S2 S S 0 1 N N N N N N 95.347 7.737 82.407 S2 VV2 2 -VV2 S3 S3 S S 0 1 N N N N N N 95.698 9.951 79.534 S3 VV2 3 -VV2 FE2 FE1 FE FE 0 0 N N N N N N 95.053 9.610 81.921 FE2 VV2 4 -VV2 FE4 FE2 FE FE 0 0 N N N N N N 96.563 8.873 80.396 FE4 VV2 5 -VV2 FE3 FE3 FE FE 0 0 N N N N N N 96.645 9.501 83.628 FE3 VV2 6 -VV2 FE5 FE4 FE FE 0 0 N N N N N N 97.186 11.646 80.217 FE5 VV2 7 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VV2 S4 S S -2.00 98.628 10.319 81.253 +VV2 S2 S S -2.00 95.612 8.281 82.241 +VV2 S3 S S -2.00 95.888 10.131 79.702 +VV2 FE2 FE FE 0.00 94.733 10.230 81.607 +VV2 FE4 FE FE 0.00 97.644 8.260 81.224 +VV2 FE3 FE FE 0.00 96.417 10.444 81.960 +VV2 FE5 FE FE 0.00 96.477 10.417 81.834 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -VV2 S4 FE5 SING N N 1 2.37 0.2 2.37 0.2 -VV2 S2 FE2 SING N N 2 2.33 0.1 2.33 0.1 -VV2 S3 FE5 SING N N 3 2.37 0.2 2.37 0.2 -VV2 S2 FE3 SING N N 4 2.37 0.2 2.37 0.2 -VV2 S3 FE3 SING N N 5 2.37 0.2 2.37 0.2 -VV2 FE3 S4 SING N N 6 2.37 0.2 2.37 0.2 -VV2 FE2 S3 SING N N 7 2.33 0.1 2.33 0.1 -VV2 S2 FE4 SING N N 8 2.33 0.1 2.33 0.1 -VV2 S2 FE5 SING N N 9 2.37 0.2 2.37 0.2 -VV2 S4 FE4 SING N N 10 2.33 0.1 2.33 0.1 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -VV2 InChI InChI 1.06 InChI=1S/4Fe.3S -VV2 InChIKey InChI 1.06 QQACTBFBZNWJMV-UHFFFAOYSA-N -VV2 SMILES_CANONICAL CACTVS 3.385 "S1[Fe][S]2([Fe]1)[Fe]S[Fe]2" -VV2 SMILES CACTVS 3.385 "S1[Fe][S]2([Fe]1)[Fe]S[Fe]2" -VV2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4" -VV2 SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]S34[Fe]1[S]([Fe]23)[Fe]4" - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -VV2 'Create component' 2023-04-05 PDBE -VV2 'Initial release' 2023-12-06 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -VV2 S4 S 0.000 0.000 1 -VV2 S2 S 0.000 0.000 2 -VV2 S3 S 0.000 0.000 3 -VV2 FE2 Fe 0.000 0.000 4 -VV2 FE4 Fe 0.000 0.000 5 -VV2 FE3 Fe 0.000 0.000 6 -VV2 FE5 Fe 0.000 0.000 7 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -VV2 S4 FE5 SINGLE NONE 1 -VV2 S2 FE2 SINGLE NONE 2 -VV2 S3 FE5 SINGLE NONE 3 -VV2 S2 FE3 SINGLE NONE 4 -VV2 S3 FE3 SINGLE NONE 5 -VV2 FE3 S4 SINGLE NONE 6 -VV2 S3 FE2 SINGLE BEGINWEDGE 7 -VV2 S2 FE4 SINGLE NONE 8 -VV2 S2 FE5 SINGLE NONE 9 -VV2 S4 FE4 SINGLE BEGINWEDGE 10 - -_pdbe_chem_comp_substructure.comp_id VV2 -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles '[Fe]1[S@]2[Fe]3[S@@]4[Fe]S13[Fe]24' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/4Fe.3S -_pdbe_chem_comp_substructure.substructure_inchikeys QQACTBFBZNWJMV-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -VV2 S4 S1 1 -VV2 S2 S1 1 -VV2 S3 S1 1 -VV2 FE2 S1 1 -VV2 FE4 S1 1 -VV2 FE3 S1 1 -VV2 FE5 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id VV2 -_pdbe_chem_comp_rdkit_properties.exactmw 319.656 -_pdbe_chem_comp_rdkit_properties.amw 319.581 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumAtoms 7 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 7 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 7 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 7 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 7 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 1 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 61.075 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 1.935 -_pdbe_chem_comp_rdkit_properties.CrippenMR 22.773 -_pdbe_chem_comp_rdkit_properties.chi0v 9.505 -_pdbe_chem_comp_rdkit_properties.chi1v 17.854 -_pdbe_chem_comp_rdkit_properties.chi2v 121.125 -_pdbe_chem_comp_rdkit_properties.chi3v 121.125 -_pdbe_chem_comp_rdkit_properties.chi4v 220.267 -_pdbe_chem_comp_rdkit_properties.chi0n 2.639 -_pdbe_chem_comp_rdkit_properties.chi1n 1.443 -_pdbe_chem_comp_rdkit_properties.chi2n 0.792 -_pdbe_chem_comp_rdkit_properties.chi3n 0.792 -_pdbe_chem_comp_rdkit_properties.chi4n 0.494 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.128 -_pdbe_chem_comp_rdkit_properties.kappa1 4.896 -_pdbe_chem_comp_rdkit_properties.kappa2 1.127 -_pdbe_chem_comp_rdkit_properties.kappa3 0.274 -_pdbe_chem_comp_rdkit_properties.Phi 0.789 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -VV2 UniChem PDBe F4S -VV2 UniChem PDBe SF3 -VV2 UniChem PDBe VV2 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VV2 S4 FE5 SING 2.23 0.02 2.23 0.02 +VV2 S2 FE2 SING 2.23 0.02 2.23 0.02 +VV2 S3 FE5 SING 2.23 0.02 2.23 0.02 +VV2 S2 FE3 SING 2.33 0.06 2.33 0.06 +VV2 S3 FE3 SING 2.340 0.04 2.340 0.04 +VV2 FE3 S4 SING 2.33 0.06 2.33 0.06 +VV2 FE2 S3 SING 2.23 0.02 2.23 0.02 +VV2 S2 FE4 SING 2.27 0.04 2.27 0.04 +VV2 S2 FE5 SING 2.340 0.04 2.340 0.04 +VV2 S4 FE4 SING 2.28 0.04 2.28 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -VV2 S4 -1.774 -0.194 0.282 ETKDGv3 1 -VV2 S2 0.808 -0.413 1.064 ETKDGv3 2 -VV2 S3 0.329 0.876 -1.136 ETKDGv3 3 -VV2 FE2 1.917 0.603 -0.073 ETKDGv3 4 -VV2 FE4 -1.438 0.790 -0.384 ETKDGv3 5 -VV2 FE3 -0.065 -0.499 1.417 ETKDGv3 6 -VV2 FE5 0.222 -1.164 -1.171 ETKDGv3 7 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VV2 acedrg 302 'dictionary generator' +VV2 'acedrg_database' 12 'data source' +VV2 rdkit 2019.09.1 'Chemoinformatics tool' +VV2 servalcat 0.4.92 'optimization tool' +VV2 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -244,12 +65,7 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VV2 S3 FE2 S2 101.535 5.0 -VV2 S2 FE4 S4 101.532 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VV2 servalcat 0.4.62 'optimization tool' +VV2 S3 FE2 S2 90.0 5.0 +VV2 S2 FE3 S4 109.471 5.0 +VV2 S2 FE4 S4 109.495 7.609 +VV2 S3 FE5 S4 90.0 5.0 diff --git a/v/VVO.cif b/v/VVO.cif index 5fb9c1e9f7..cc4f65268b 100644 --- a/v/VVO.cif +++ b/v/VVO.cif @@ -16,11 +16,11 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -VVO O1 O O -2.00 68.9620 5.7220 78.6270 -VVO V1 V V 2.00 67.1540 5.3630 78.3910 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VVO O1 O O -2.00 68.962 5.723 78.629 +VVO V1 V V 2.00 67.154 5.362 78.389 loop_ _chem_comp_bond.comp_id @@ -38,8 +38,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VVO acedrg 300 'dictionary generator' +VVO acedrg 302 'dictionary generator' VVO 'acedrg_database' 12 'data source' VVO rdkit 2019.09.1 'Chemoinformatics tool' -VVO metalCoord 0.1.47 'metal coordination analysis' -VVO servalcat 0.4.88 'optimization tool' +VVO metalCoord 0.1.51 'metal coordination analysis' +VVO servalcat 0.4.92 'optimization tool' diff --git a/w/WCC.cif b/w/WCC.cif index 3227409651..d9454ddb75 100644 --- a/w/WCC.cif +++ b/w/WCC.cif @@ -7,253 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WCC WCC wcc NON-POLYMER 1 1 '.' +WCC WCC "FE(3)-NI(1)-S(4) CLUSTER" NON-POLYMER 4 0 . data_comp_WCC -_chem_comp.id WCC -_chem_comp.name "FE(3)-NI(1)-S(4) CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe3 Ni S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "C CLUSTER CUBANE" -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2001-08-22 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 354.488 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code WCC -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1JQK -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -WCC NI NI NI NI 0 0 N N N N N N 2.701 54.986 83.835 NI WCC 1 -WCC FE1 FE1 FE FE 0 0 N N N N N N 3.613 57.354 85.082 FE1 WCC 2 -WCC FE3 FE3 FE FE 0 0 N N N N N N 3.736 56.977 82.393 FE3 WCC 3 -WCC FE4 FE4 FE FE 0 0 N N N N N N 1.351 57.470 83.626 FE4 WCC 4 -WCC S1 S1 S S 0 1 N N N N N N 1.736 55.908 82.016 S1 WCC 5 -WCC S2 S2 S S 0 1 N N N N N N 3.139 58.874 83.546 S2 WCC 6 -WCC S3 S3 S S 0 1 N N N N N N 1.577 56.429 85.611 S3 WCC 7 -WCC S4 S4 S S 0 1 N N N N N N 4.819 55.765 83.939 S4 WCC 8 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WCC NI NI NI 0.00 2.656 54.826 83.921 +WCC FE1 FE FE 0.00 3.649 57.433 84.975 +WCC FE3 FE FE 0.00 3.724 57.170 82.420 +WCC FE4 FE FE 0.00 1.480 57.550 83.609 +WCC S1 S S -2.00 1.883 55.899 82.106 +WCC S2 S S -2.00 3.152 59.097 83.497 +WCC S3 S S -2.00 1.782 56.244 85.427 +WCC S4 S S -2.00 4.705 55.745 83.888 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -WCC NI S1 SING N N 1 2.28 0.04 2.28 0.04 -WCC NI S3 SING N N 2 0.00 0.00 0.00 0.00 -WCC NI S4 SING N N 3 2.28 0.04 2.28 0.04 -WCC FE1 S2 SING N N 4 2.27 0.04 2.27 0.04 -WCC FE1 S3 SING N N 5 2.27 0.04 2.27 0.04 -WCC FE1 S4 SING N N 6 2.27 0.04 2.27 0.04 -WCC FE3 S1 SING N N 7 2.27 0.04 2.27 0.04 -WCC FE3 S2 SING N N 8 2.28 0.04 2.28 0.04 -WCC FE3 S4 SING N N 9 2.28 0.04 2.28 0.04 -WCC FE4 S1 SING N N 10 2.27 0.04 2.27 0.04 -WCC FE4 S2 SING N N 11 2.28 0.04 2.28 0.04 -WCC FE4 S3 SING N N 12 2.28 0.04 2.28 0.04 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -WCC InChI InChI 1.06 InChI=1S/3Fe.Ni.4S -WCC InChIKey InChI 1.06 SEEZYPKDPRYISB-UHFFFAOYSA-N -WCC SMILES_CANONICAL CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Ni]2 -WCC SMILES CACTVS 3.385 S1[Fe]S[Fe]1.S2[Fe]S[Ni]2 -WCC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ni]45" -WCC SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ni]45" - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id WCC -_pdbx_chem_comp_synonyms.name "C CLUSTER CUBANE" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -WCC 'Modify synonyms' 2020-06-11 PDBE -WCC 'Modify descriptor' 2023-09-23 RCSB - -_pdbe_chem_comp_synonyms.comp_id WCC -_pdbe_chem_comp_synonyms.name 'C CLUSTER CUBANE' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -WCC NI Ni 0.000 0.000 1 -WCC FE1 Fe 0.394 2.138 2 -WCC FE3 Fe 1.894 0.638 3 -WCC FE4 Fe 1.500 1.500 4 -WCC S1 S 1.500 0.000 5 -WCC S2 S 1.894 2.138 6 -WCC S3 S 0.000 1.500 7 -WCC S4 S 0.394 0.638 8 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -WCC NI S1 SINGLE NONE 1 -WCC NI S3 SINGLE NONE 2 -WCC NI S4 SINGLE NONE 3 -WCC FE1 S2 SINGLE NONE 4 -WCC S3 FE1 SINGLE BEGINWEDGE 5 -WCC S4 FE1 SINGLE BEGINDASH 6 -WCC S1 FE3 SINGLE BEGINWEDGE 7 -WCC FE3 S2 SINGLE NONE 8 -WCC FE3 S4 SINGLE NONE 9 -WCC FE4 S1 SINGLE NONE 10 -WCC FE4 S2 SINGLE NONE 11 -WCC FE4 S3 SINGLE NONE 12 - -_pdbe_chem_comp_substructure.comp_id WCC -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles '[S]12[Fe]3[S@]4[Fe]1[S@]1[Fe]2[S@@]3[Ni]41' -_pdbe_chem_comp_substructure.substructure_inchis InChI=1S/3Fe.Ni.4S -_pdbe_chem_comp_substructure.substructure_inchikeys SEEZYPKDPRYISB-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -WCC NI S1 1 -WCC FE1 S1 1 -WCC FE3 S1 1 -WCC FE4 S1 1 -WCC S1 S1 1 -WCC S2 S1 1 -WCC S3 S1 1 -WCC S4 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id WCC -_pdbe_chem_comp_rdkit_properties.exactmw 353.628 -_pdbe_chem_comp_rdkit_properties.amw 354.496 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 0 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumAtoms 8 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 8 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 6 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 6 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 6 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 64.931 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.583 -_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 -_pdbe_chem_comp_rdkit_properties.chi0v 10.576 -_pdbe_chem_comp_rdkit_properties.chi1v 20.859 -_pdbe_chem_comp_rdkit_properties.chi2v 144.924 -_pdbe_chem_comp_rdkit_properties.chi3v 144.924 -_pdbe_chem_comp_rdkit_properties.chi4v 305.267 -_pdbe_chem_comp_rdkit_properties.chi0n 3.010 -_pdbe_chem_comp_rdkit_properties.chi1n 1.686 -_pdbe_chem_comp_rdkit_properties.chi2n 0.947 -_pdbe_chem_comp_rdkit_properties.chi3n 0.947 -_pdbe_chem_comp_rdkit_properties.chi4n 0.653 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.452 -_pdbe_chem_comp_rdkit_properties.kappa1 5.240 -_pdbe_chem_comp_rdkit_properties.kappa2 1.239 -_pdbe_chem_comp_rdkit_properties.kappa3 0.255 -_pdbe_chem_comp_rdkit_properties.Phi 0.812 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -WCC UniChem PDBe WCC -WCC UniChem ChEBI 61258 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WCC NI S1 SING 2.24 0.02 2.24 0.02 +WCC NI S3 SING 2.24 0.02 2.24 0.02 +WCC NI S4 SING 2.24 0.02 2.24 0.02 +WCC FE1 S2 SING 2.28 0.04 2.28 0.04 +WCC FE1 S3 SING 2.27 0.04 2.27 0.04 +WCC FE1 S4 SING 2.28 0.04 2.28 0.04 +WCC FE3 S1 SING 2.27 0.04 2.27 0.04 +WCC FE3 S2 SING 2.28 0.04 2.28 0.04 +WCC FE3 S4 SING 2.28 0.04 2.28 0.04 +WCC FE4 S1 SING 2.28 0.04 2.28 0.04 +WCC FE4 S2 SING 2.28 0.04 2.28 0.04 +WCC FE4 S3 SING 2.27 0.04 2.27 0.04 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -WCC NI -0.999 1.773 -0.325 ETKDGv3 1 -WCC FE1 1.361 0.372 -0.373 ETKDGv3 2 -WCC FE3 -0.936 -0.802 -1.028 ETKDGv3 3 -WCC FE4 -0.439 -0.117 1.464 ETKDGv3 4 -WCC S1 -0.196 -0.389 -1.454 ETKDGv3 5 -WCC S2 1.564 -1.333 0.347 ETKDGv3 6 -WCC S3 -0.961 -0.759 1.003 ETKDGv3 7 -WCC S4 0.606 1.255 0.366 ETKDGv3 8 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WCC acedrg 302 'dictionary generator' +WCC 'acedrg_database' 12 'data source' +WCC rdkit 2019.09.1 'Chemoinformatics tool' +WCC servalcat 0.4.92 'optimization tool' +WCC metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -271,11 +77,6 @@ WCC S1 FE3 S2 109.495 7.609 WCC S1 FE4 S3 109.495 7.609 WCC S1 FE4 S2 109.495 7.609 WCC S3 FE4 S2 109.495 7.609 -WCC S4 NI S1 109.471 5.0 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WCC servalcat 0.4.62 'optimization tool' +WCC S4 NI S1 90.0 5.0 +WCC S4 NI S3 90.0 5.0 +WCC S1 NI S3 90.0 5.0 diff --git a/w/WO4.cif b/w/WO4.cif index 47c2a70e3a..e95510fb77 100644 --- a/w/WO4.cif +++ b/w/WO4.cif @@ -7,212 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO4 WO4 wo4 NON-POLYMER 1 1 '.' +WO4 WO4 TUNGSTATE(VI)ION NON-POLYMER 4 0 . data_comp_WO4 -_chem_comp.id WO4 -_chem_comp.name TUNGSTATE(VI)ION -_chem_comp.type NON-POLYMER -_chem_comp.pdbx_type HETAI -_chem_comp.formula "O4 W" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -2 -_chem_comp.pdbx_initial_date 1999-07-08 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 247.838 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code WO4 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details ? -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1ATG -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -WO4 W W W W 0 1 N N N N N N 7.813 23.348 15.289 W WO4 1 -WO4 O1 O1 O O 0 1 N N N N N N 6.079 23.311 14.903 O1 WO4 2 -WO4 O2 O2 O O 0 1 N N N N N N 8.260 24.860 16.000 O2 WO4 3 -WO4 O3 O3 O O -1 1 N N N N N N 8.235 22.071 16.435 O3 WO4 4 -WO4 O4 O4 O O -1 1 N N N N N N 8.794 23.108 13.834 O4 WO4 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WO4 W W W 0.00 7.645 23.350 15.130 +WO4 O1 O O -2.00 6.279 23.470 16.201 +WO4 O2 O O -2.00 8.335 24.707 15.973 +WO4 O3 O O -2.00 8.364 22.270 16.289 +WO4 O4 O O -2.00 9.130 23.247 14.228 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -WO4 W O1 DOUB N N 1 1.74 0.03 1.74 0.03 -WO4 W O2 DOUB N N 2 1.74 0.03 1.74 0.03 -WO4 W O3 SING N N 3 1.74 0.03 1.74 0.03 -WO4 W O4 SING N N 4 1.74 0.03 1.74 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -WO4 SMILES ACDLabs 10.04 "[O-][W]([O-])(=O)=O" -WO4 SMILES_CANONICAL CACTVS 3.341 "[O-][W]([O-])(=O)=O" -WO4 SMILES CACTVS 3.341 "[O-][W]([O-])(=O)=O" -WO4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][W](=O)(=O)[O-]" -WO4 SMILES "OpenEye OEToolkits" 1.5.0 "[O-][W](=O)(=O)[O-]" -WO4 InChI InChI 1.03 InChI=1S/4O.W/q;;2*-1; -WO4 InChIKey InChI 1.03 PBYZMCDFOULPGH-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -WO4 "SYSTEMATIC NAME" ACDLabs 10.04 dioxido(dioxo)tungsten -WO4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dioxido-dioxo-tungsten - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -WO4 'Create component' 1999-07-08 RCSB -WO4 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -WO4 W W 4.299 0.000 1 -WO4 O1 O 5.598 0.750 2 -WO4 O2 O 3.000 -0.750 3 -WO4 O3 O 3.549 1.299 4 -WO4 O4 O 5.049 -1.299 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -WO4 W O1 DOUBLE NONE 1 -WO4 W O2 DOUBLE NONE 2 -WO4 W O3 SINGLE NONE 3 -WO4 W O4 SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id WO4 -_pdbe_chem_comp_rdkit_properties.exactmw 247.932 -_pdbe_chem_comp_rdkit_properties.amw 247.836 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 31.771 -_pdbe_chem_comp_rdkit_properties.tpsa 80.260 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -2.618 -_pdbe_chem_comp_rdkit_properties.CrippenMR 1.373 -_pdbe_chem_comp_rdkit_properties.chi0v 4.975 -_pdbe_chem_comp_rdkit_properties.chi1v 5.457 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.041 -_pdbe_chem_comp_rdkit_properties.chi1n 0.667 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.208 -_pdbe_chem_comp_rdkit_properties.kappa1 5.208 -_pdbe_chem_comp_rdkit_properties.kappa2 1.124 -_pdbe_chem_comp_rdkit_properties.kappa3 472.935 -_pdbe_chem_comp_rdkit_properties.Phi 1.171 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -WO4 UniChem PDBe WO4 -WO4 UniChem ChEBI 46502 -WO4 UniChem fdasrs SW0Y0WQ46I -WO4 UniChem PubChem 24465 -WO4 UniChem ACTor 51682-10-1 -WO4 UniChem Rhea 46502 -WO4 UniChem ChemicalBook CB41411564 -WO4 UniChem BindingDb 50080994 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WO4 W O1 DOUB 1.74 0.03 1.74 0.03 +WO4 W O2 DOUB 1.74 0.03 1.74 0.03 +WO4 W O3 SING 1.74 0.03 1.74 0.03 +WO4 W O4 SING 1.74 0.03 1.74 0.03 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -WO4 W 0.878 -0.104 -0.064 ETKDGv3 1 -WO4 O1 0.261 0.140 1.766 ETKDGv3 2 -WO4 O2 -1.152 1.516 -0.481 ETKDGv3 3 -WO4 O3 -1.263 -1.490 -0.235 ETKDGv3 4 -WO4 O4 1.276 -0.063 -0.987 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO4 acedrg 302 'dictionary generator' +WO4 'acedrg_database' 12 'data source' +WO4 rdkit 2019.09.1 'Chemoinformatics tool' +WO4 servalcat 0.4.92 'optimization tool' +WO4 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -227,10 +63,3 @@ WO4 O3 W O2 89.679 6.998 WO4 O4 W O1 168.941 8.321 WO4 O4 W O2 89.679 6.998 WO4 O1 W O2 89.679 6.998 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WO4 servalcat 0.4.62 'optimization tool' diff --git a/w/WO6.cif b/w/WO6.cif index 46580a1c14..e88bd13865 100644 --- a/w/WO6.cif +++ b/w/WO6.cif @@ -7,202 +7,48 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO6 WO6 wo6 NON-POLYMER 1 1 '.' +WO6 WO6 trioxido(oxo)tungsten NON-POLYMER 4 0 . data_comp_WO6 -_chem_comp.id WO6 -_chem_comp.name trioxido(oxo)tungsten -_chem_comp.type NON-POLYMER -_chem_comp.formula "O4 W" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms ? -_chem_comp.pdbx_formal_charge -3 -_chem_comp.pdbx_initial_date 2007-12-12 -_chem_comp.pdbx_modified_date 2011-06-04 -_chem_comp.pdbx_ambiguous_flag N -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 247.838 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code WO6 -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 2RB5 -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site RCSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -WO6 W W W W 0 1 N N N N N N 12.441 30.492 39.777 W WO6 1 -WO6 O1 O1 O O 0 1 N N N N N N 12.158 30.470 37.981 O1 WO6 2 -WO6 O2 O2 O O -1 1 N N N N N N 12.571 32.197 40.078 O2 WO6 3 -WO6 O3 O3 O O -1 1 N N N N N N 13.860 29.598 39.662 O3 WO6 4 -WO6 O4 O4 O O -1 1 N N N N N N 10.982 29.719 40.087 O4 WO6 5 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WO6 W W W 0.00 12.450 30.492 39.808 +WO6 O1 O O -2.00 12.150 30.580 37.985 +WO6 O2 O O -2.00 12.526 32.199 39.886 +WO6 O3 O O -2.00 13.874 29.584 39.539 +WO6 O4 O O -2.00 10.954 29.693 40.024 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -WO6 W O2 SING N N 1 1.71 0.05 1.71 0.05 -WO6 W O1 DOUB N N 2 1.85 0.06 1.85 0.06 -WO6 O3 W SING N N 3 1.71 0.05 1.71 0.05 -WO6 O4 W SING N N 4 1.71 0.05 1.71 0.05 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -WO6 SMILES ACDLabs 10.04 "[O-][W]([O-])([O-])=O" -WO6 SMILES_CANONICAL CACTVS 3.341 "[O-][W]([O-])([O-])=O" -WO6 SMILES CACTVS 3.341 "[O-][W]([O-])([O-])=O" -WO6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][W](=O)([O-])[O-]" -WO6 SMILES "OpenEye OEToolkits" 1.5.0 "[O-][W](=O)([O-])[O-]" -WO6 InChI InChI 1.03 InChI=1S/4O.W/q;3*-1; -WO6 InChIKey InChI 1.03 PTYLJMYMINBGLK-UHFFFAOYSA-N - -loop_ -_pdbx_chem_comp_identifier.comp_id -_pdbx_chem_comp_identifier.type -_pdbx_chem_comp_identifier.program -_pdbx_chem_comp_identifier.program_version -_pdbx_chem_comp_identifier.identifier -WO6 "SYSTEMATIC NAME" ACDLabs 10.04 trioxido(oxo)tungsten -WO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trioxido-oxo-tungsten - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -WO6 'Create component' 2007-12-12 RCSB -WO6 'Modify descriptor' 2011-06-04 RCSB - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -WO6 W W -0.001 0.220 1 -WO6 O1 O 1.296 0.973 2 -WO6 O2 O 0.753 -1.077 3 -WO6 O3 O -0.747 -1.081 4 -WO6 O4 O -1.302 0.966 5 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -WO6 W O2 SINGLE NONE 1 -WO6 W O1 DOUBLE NONE 2 -WO6 O3 W SINGLE NONE 3 -WO6 O4 W SINGLE NONE 4 - -_pdbe_chem_comp_rdkit_properties.comp_id WO6 -_pdbe_chem_comp_rdkit_properties.exactmw 247.932 -_pdbe_chem_comp_rdkit_properties.amw 247.836 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 4 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 4 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumAtoms 5 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 5 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 0 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 32.550 -_pdbe_chem_comp_rdkit_properties.tpsa 86.250 -_pdbe_chem_comp_rdkit_properties.CrippenClogP -3.688 -_pdbe_chem_comp_rdkit_properties.CrippenMR 0.686 -_pdbe_chem_comp_rdkit_properties.chi0v 4.975 -_pdbe_chem_comp_rdkit_properties.chi1v 5.457 -_pdbe_chem_comp_rdkit_properties.chi2v 0 -_pdbe_chem_comp_rdkit_properties.chi3v 0 -_pdbe_chem_comp_rdkit_properties.chi4v 0 -_pdbe_chem_comp_rdkit_properties.chi0n 2.041 -_pdbe_chem_comp_rdkit_properties.chi1n 0.667 -_pdbe_chem_comp_rdkit_properties.chi2n 0 -_pdbe_chem_comp_rdkit_properties.chi3n 0 -_pdbe_chem_comp_rdkit_properties.chi4n 0 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 0.368 -_pdbe_chem_comp_rdkit_properties.kappa1 5.368 -_pdbe_chem_comp_rdkit_properties.kappa2 1.222 -_pdbe_chem_comp_rdkit_properties.kappa3 180.618 -_pdbe_chem_comp_rdkit_properties.Phi 1.312 - -_pdbe_chem_comp_external_mappings.comp_id WO6 -_pdbe_chem_comp_external_mappings.source UniChem -_pdbe_chem_comp_external_mappings.resource PDBe -_pdbe_chem_comp_external_mappings.resource_id WO6 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WO6 W O2 SING 1.71 0.05 1.71 0.05 +WO6 W O1 DOUB 1.85 0.06 1.85 0.06 +WO6 O3 W SING 1.71 0.05 1.71 0.05 +WO6 O4 W SING 1.71 0.05 1.71 0.05 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -WO6 W 0.012 -0.295 0.612 ETKDGv3 1 -WO6 O1 1.529 -0.263 -1.084 ETKDGv3 2 -WO6 O2 -0.465 1.819 -0.431 ETKDGv3 3 -WO6 O3 0.280 -0.220 1.627 ETKDGv3 4 -WO6 O4 -1.356 -1.041 -0.723 ETKDGv3 5 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WO6 acedrg 302 'dictionary generator' +WO6 'acedrg_database' 12 'data source' +WO6 rdkit 2019.09.1 'Chemoinformatics tool' +WO6 servalcat 0.4.92 'optimization tool' +WO6 metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -217,10 +63,3 @@ WO6 O1 W O2 90.269 6.552 WO6 O3 W O4 118.958 8.64 WO6 O3 W O2 118.958 8.64 WO6 O4 W O2 118.958 8.64 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WO6 servalcat 0.4.62 'optimization tool' diff --git a/x/XCC.cif b/x/XCC.cif index d70bdee70b..e57c8cc4f3 100644 --- a/x/XCC.cif +++ b/x/XCC.cif @@ -7,255 +7,59 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -XCC XCC xcc NON-POLYMER 1 1 '.' +XCC XCC "FE(4)-NI(1)-S(4) CLUSTER" NON-POLYMER 4 0 . data_comp_XCC -_chem_comp.id XCC -_chem_comp.name "FE(4)-NI(1)-S(4) CLUSTER" -_chem_comp.type NON-POLYMER -_chem_comp.formula "Fe4 Ni S4" -_chem_comp.mon_nstd_parent_comp_id ? -_chem_comp.pdbx_synonyms "C CLUSTER" -_chem_comp.pdbx_formal_charge 0 -_chem_comp.pdbx_initial_date 2002-12-20 -_chem_comp.pdbx_modified_date 2023-09-23 -_chem_comp.pdbx_ambiguous_flag Y -_chem_comp.pdbx_release_status REL -_chem_comp.pdbx_replaced_by ? -_chem_comp.pdbx_replaces ? -_chem_comp.formula_weight 410.333 -_chem_comp.one_letter_code ? -_chem_comp.three_letter_code XCC -_chem_comp.pdbx_model_coordinates_details ? -_chem_comp.pdbx_model_coordinates_missing_flag N -_chem_comp.pdbx_ideal_coordinates_details Corina -_chem_comp.pdbx_ideal_coordinates_missing_flag N -_chem_comp.pdbx_model_coordinates_db_code 1MJG -_chem_comp.pdbx_subcomponent_list ? -_chem_comp.pdbx_processing_site PDBJ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.pdbx_align -_chem_comp_atom.pdbx_aromatic_flag -_chem_comp_atom.pdbx_leaving_atom_flag -_chem_comp_atom.pdbx_stereo_config -_chem_comp_atom.pdbx_backbone_atom_flag -_chem_comp_atom.pdbx_n_terminal_atom_flag -_chem_comp_atom.pdbx_c_terminal_atom_flag -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z -_chem_comp_atom.pdbx_component_atom_id -_chem_comp_atom.pdbx_component_comp_id -_chem_comp_atom.pdbx_ordinal -XCC FE1 FE1 FE FE 0 0 N N N N N N -13.814 67.139 32.487 FE1 XCC 1 -XCC FE2 FE2 FE FE 0 0 N N N N N N -12.141 69.628 30.894 FE2 XCC 2 -XCC FE3 FE3 FE FE 0 0 N N N N N N -16.396 68.111 32.601 FE3 XCC 3 -XCC FE4 FE4 FE FE 0 0 N N N N N N -15.199 67.464 30.091 FE4 XCC 4 -XCC S1 S1 S S 0 1 N N N N N N -16.392 69.333 30.632 S1 XCC 5 -XCC S2 S2 S S 0 1 N N N N N N -15.687 66.042 31.863 S2 XCC 6 -XCC S4 S4 S S 0 1 N N N N N N -14.620 68.896 33.751 S4 XCC 7 -XCC S3 S3 S S 0 1 N N N N N N -12.995 67.946 30.449 S3 XCC 8 -XCC NI NI NI NI 0 0 N N N N N N -14.603 70.103 31.807 NI XCC 9 +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XCC FE1 FE FE 0.00 -13.568 67.179 32.572 +XCC FE2 FE FE 0.00 -12.009 69.696 31.169 +XCC FE3 FE FE 0.00 -16.450 68.058 32.621 +XCC FE4 FE FE 0.00 -15.193 67.644 29.908 +XCC S1 S S -2.00 -16.626 69.340 30.753 +XCC S2 S S -2.00 -15.553 66.175 31.740 +XCC S4 S S -2.00 -14.720 68.792 33.880 +XCC S3 S S -2.00 -12.915 67.694 30.395 +XCC NI NI NI 0.00 -14.646 70.362 30.836 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag -_chem_comp_bond.pdbx_stereo_config -_chem_comp_bond.pdbx_ordinal -_chem_comp_bond.value_dist -_chem_comp_bond.value_dist_esd +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd -XCC FE1 S2 SING N N 1 2.27 0.04 2.27 0.04 -XCC FE1 S4 SING N N 2 2.27 0.04 2.27 0.04 -XCC FE1 S3 SING N N 3 2.28 0.04 2.28 0.04 -XCC FE2 S3 SING N N 4 2.33 0.1 2.33 0.1 -XCC FE3 S1 SING N N 5 2.27 0.04 2.27 0.04 -XCC FE3 S2 SING N N 6 2.28 0.04 2.28 0.04 -XCC FE3 S4 SING N N 7 2.27 0.04 2.27 0.04 -XCC FE4 S1 SING N N 8 2.28 0.04 2.28 0.04 -XCC FE4 S2 SING N N 9 2.28 0.04 2.28 0.04 -XCC FE4 S3 SING N N 10 2.27 0.04 2.27 0.04 -XCC S1 NI SING N N 11 2.17 0.03 2.17 0.03 - -loop_ -_pdbx_chem_comp_descriptor.comp_id -_pdbx_chem_comp_descriptor.type -_pdbx_chem_comp_descriptor.program -_pdbx_chem_comp_descriptor.program_version -_pdbx_chem_comp_descriptor.descriptor -XCC InChI InChI 1.06 InChI=1S/4Fe.Ni.4S -XCC InChIKey InChI 1.06 QGLWBXDZIHZONR-UHFFFAOYSA-N -XCC SMILES_CANONICAL CACTVS 3.385 "[Fe]S[Fe]S[Fe]S[Fe]S[Ni]" -XCC SMILES CACTVS 3.385 "[Fe]S[Fe]S[Fe]S[Fe]S[Ni]" -XCC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 S1[Fe]2[S@@]([Fe]3[S@@]2[Fe]1[S@]3[Ni])[Fe] -XCC SMILES "OpenEye OEToolkits" 2.0.7 S1[Fe]2[S]([Fe]3[S]2[Fe]1[S]3[Ni])[Fe] - -_pdbx_chem_comp_synonyms.ordinal 1 -_pdbx_chem_comp_synonyms.comp_id XCC -_pdbx_chem_comp_synonyms.name "C CLUSTER" -_pdbx_chem_comp_synonyms.provenance ? -_pdbx_chem_comp_synonyms.type ? - -loop_ -_pdbx_chem_comp_audit.comp_id -_pdbx_chem_comp_audit.action_type -_pdbx_chem_comp_audit.date -_pdbx_chem_comp_audit.processing_site -XCC 'Modify synonyms' 2020-06-11 PDBE -XCC 'Modify descriptor' 2023-09-23 RCSB - -_pdbe_chem_comp_synonyms.comp_id XCC -_pdbe_chem_comp_synonyms.name 'C CLUSTER' -_pdbe_chem_comp_synonyms.provenance wwPDB -_pdbe_chem_comp_synonyms.type ? - -loop_ -_software.name -_software.version -_software.description -rdkit 2023.03.3 'Core functionality.' -pdbeccdutils 0.8.4 'Wrapper to provide 2D templates and molecular fragments.' - -loop_ -_pdbe_chem_comp_atom_depiction.comp_id -_pdbe_chem_comp_atom_depiction.atom_id -_pdbe_chem_comp_atom_depiction.element -_pdbe_chem_comp_atom_depiction.model_Cartn_x -_pdbe_chem_comp_atom_depiction.model_Cartn_y -_pdbe_chem_comp_atom_depiction.pdbx_ordinal -XCC FE1 Fe 2.314 0.138 1 -XCC FE2 Fe -2.457 4.484 2 -XCC FE3 Fe 0.816 -1.365 3 -XCC FE4 Fe -0.686 0.133 4 -XCC S1 S -0.684 -1.367 5 -XCC S2 S 0.814 0.135 6 -XCC S4 S 2.316 -1.362 7 -XCC S3 S -0.689 1.633 8 -XCC NI Ni -1.743 -2.429 9 - -loop_ -_pdbe_chem_comp_bond_depiction.comp_id -_pdbe_chem_comp_bond_depiction.atom_id_1 -_pdbe_chem_comp_bond_depiction.atom_id_2 -_pdbe_chem_comp_bond_depiction.value_order -_pdbe_chem_comp_bond_depiction.bond_dir -_pdbe_chem_comp_bond_depiction.pdbx_ordinal -XCC FE1 S2 SINGLE NONE 1 -XCC FE1 S4 SINGLE NONE 2 -XCC FE1 S3 SINGLE NONE 3 -XCC S3 FE2 SINGLE BEGINWEDGE 4 -XCC FE3 S1 SINGLE NONE 5 -XCC FE3 S2 SINGLE NONE 6 -XCC FE3 S4 SINGLE NONE 7 -XCC FE4 S1 SINGLE NONE 8 -XCC FE4 S2 SINGLE NONE 9 -XCC FE4 S3 SINGLE NONE 10 -XCC S1 NI SINGLE BEGINWEDGE 11 - -_pdbe_chem_comp_substructure.comp_id XCC -_pdbe_chem_comp_substructure.substructure_name MurckoScaffold -_pdbe_chem_comp_substructure.id S1 -_pdbe_chem_comp_substructure.substructure_type scaffold -_pdbe_chem_comp_substructure.substructure_smiles 'S1[Fe]2[SH][Fe]3[SH][Fe]1[S]23' -_pdbe_chem_comp_substructure.substructure_inchis 'InChI=1S/3Fe.2HS.2S/h;;;2*1H;;' -_pdbe_chem_comp_substructure.substructure_inchikeys WWQVFNNNKPSXTR-UHFFFAOYSA-N - -loop_ -_pdbe_chem_comp_substructure_mapping.comp_id -_pdbe_chem_comp_substructure_mapping.atom_id -_pdbe_chem_comp_substructure_mapping.substructure_id -_pdbe_chem_comp_substructure_mapping.substructure_ordinal -XCC FE1 S1 1 -XCC FE3 S1 1 -XCC FE4 S1 1 -XCC S1 S1 1 -XCC S2 S1 1 -XCC S4 S1 1 -XCC S3 S1 1 - -_pdbe_chem_comp_rdkit_properties.comp_id XCC -_pdbe_chem_comp_rdkit_properties.exactmw 409.563 -_pdbe_chem_comp_rdkit_properties.amw 410.341 -_pdbe_chem_comp_rdkit_properties.lipinskiHBA 0 -_pdbe_chem_comp_rdkit_properties.lipinskiHBD 0 -_pdbe_chem_comp_rdkit_properties.NumRotatableBonds 0 -_pdbe_chem_comp_rdkit_properties.NumHBD 0 -_pdbe_chem_comp_rdkit_properties.NumHBA 1 -_pdbe_chem_comp_rdkit_properties.NumHeavyAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumAtoms 9 -_pdbe_chem_comp_rdkit_properties.NumHeteroatoms 9 -_pdbe_chem_comp_rdkit_properties.NumAmideBonds 0 -_pdbe_chem_comp_rdkit_properties.FractionCSP3 0 -_pdbe_chem_comp_rdkit_properties.NumRings 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticRings 0 -_pdbe_chem_comp_rdkit_properties.NumAliphaticRings 3 -_pdbe_chem_comp_rdkit_properties.NumSaturatedRings 3 -_pdbe_chem_comp_rdkit_properties.NumHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAromaticHeterocycles 0 -_pdbe_chem_comp_rdkit_properties.NumSaturatedHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumAliphaticHeterocycles 3 -_pdbe_chem_comp_rdkit_properties.NumSpiroAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumBridgeheadAtoms 0 -_pdbe_chem_comp_rdkit_properties.NumAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.NumUnspecifiedAtomStereoCenters 0 -_pdbe_chem_comp_rdkit_properties.labuteASA 85.843 -_pdbe_chem_comp_rdkit_properties.tpsa 0 -_pdbe_chem_comp_rdkit_properties.CrippenClogP 2.580 -_pdbe_chem_comp_rdkit_properties.CrippenMR 30.364 -_pdbe_chem_comp_rdkit_properties.chi0v 12.034 -_pdbe_chem_comp_rdkit_properties.chi1v 19.450 -_pdbe_chem_comp_rdkit_properties.chi2v 100.654 -_pdbe_chem_comp_rdkit_properties.chi3v 100.654 -_pdbe_chem_comp_rdkit_properties.chi4v 178.622 -_pdbe_chem_comp_rdkit_properties.chi0n 3.363 -_pdbe_chem_comp_rdkit_properties.chi1n 1.572 -_pdbe_chem_comp_rdkit_properties.chi2n 0.658 -_pdbe_chem_comp_rdkit_properties.chi3n 0.658 -_pdbe_chem_comp_rdkit_properties.chi4n 0.372 -_pdbe_chem_comp_rdkit_properties.hallKierAlpha 3.971 -_pdbe_chem_comp_rdkit_properties.kappa1 8.294 -_pdbe_chem_comp_rdkit_properties.kappa2 2.731 -_pdbe_chem_comp_rdkit_properties.kappa3 0.920 -_pdbe_chem_comp_rdkit_properties.Phi 2.517 - -loop_ -_pdbe_chem_comp_external_mappings.comp_id -_pdbe_chem_comp_external_mappings.source -_pdbe_chem_comp_external_mappings.resource -_pdbe_chem_comp_external_mappings.resource_id -XCC UniChem PDBe CUV -XCC UniChem PDBe RQM -XCC UniChem PDBe XCC -XCC UniChem ChEBI 47739 +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XCC FE1 S2 SING 2.33 0.1 2.33 0.1 +XCC FE1 S4 SING 2.33 0.1 2.33 0.1 +XCC FE1 S3 SING 2.33 0.1 2.33 0.1 +XCC FE2 S3 SING 2.33 0.05 2.33 0.05 +XCC FE3 S1 SING 2.28 0.04 2.28 0.04 +XCC FE3 S2 SING 2.28 0.04 2.28 0.04 +XCC FE3 S4 SING 2.27 0.04 2.27 0.04 +XCC FE4 S1 SING 2.33 0.1 2.33 0.1 +XCC FE4 S2 SING 2.33 0.1 2.33 0.1 +XCC FE4 S3 SING 2.33 0.1 2.33 0.1 +XCC S1 NI SING 2.23 0.12 2.23 0.12 loop_ -_pdbe_chem_comp_rdkit_conformer.comp_id -_pdbe_chem_comp_rdkit_conformer.atom_id -_pdbe_chem_comp_rdkit_conformer.Cartn_x_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_y_rdkit -_pdbe_chem_comp_rdkit_conformer.Cartn_z_rdkit -_pdbe_chem_comp_rdkit_conformer.rdkit_method -_pdbe_chem_comp_rdkit_conformer.rdkit_ordinal -XCC FE1 -1.817 0.209 -0.176 ETKDGv3 1 -XCC FE2 -0.667 2.486 0.231 ETKDGv3 2 -XCC FE3 0.173 -1.633 -0.085 ETKDGv3 3 -XCC FE4 0.419 0.556 -1.635 ETKDGv3 4 -XCC S1 1.340 -0.290 0.351 ETKDGv3 5 -XCC S2 -0.760 -0.848 -0.559 ETKDGv3 6 -XCC S4 -1.115 -0.575 1.707 ETKDGv3 7 -XCC S3 -0.589 0.246 0.125 ETKDGv3 8 -XCC NI 3.017 -0.151 0.040 ETKDGv3 9 +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XCC acedrg 302 'dictionary generator' +XCC 'acedrg_database' 12 'data source' +XCC rdkit 2019.09.1 'Chemoinformatics tool' +XCC servalcat 0.4.92 'optimization tool' +XCC metalCoord 0.1.51 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -264,19 +68,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XCC S3 FE1 S2 109.495 7.609 -XCC S3 FE1 S4 109.495 7.609 -XCC S2 FE1 S4 109.495 7.609 -XCC S2 FE3 S1 109.495 7.609 -XCC S2 FE3 S4 109.495 7.609 +XCC S4 FE1 S2 90.0 5.0 +XCC S4 FE1 S3 119.999 5.0 +XCC S2 FE1 S3 90.0 5.0 XCC S1 FE3 S4 109.495 7.609 -XCC S1 FE4 S2 109.495 7.609 -XCC S1 FE4 S3 109.495 7.609 -XCC S2 FE4 S3 109.495 7.609 - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XCC servalcat 0.4.62 'optimization tool' +XCC S1 FE3 S2 109.495 7.609 +XCC S4 FE3 S2 109.495 7.609 +XCC S1 FE4 S2 90.0 5.0 +XCC S1 FE4 S3 120.001 5.0 +XCC S2 FE4 S3 90.0 5.0 From 8a9e3b1c27e1a5dc573a94db934ab2d722e7ee4c Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Fri, 4 Oct 2024 21:41:19 +0900 Subject: [PATCH 06/11] sort out model_Cartn_x --- 6/6WO.cif | 6 ++--- 7/7N5.cif | 39 +++++++++++++++----------------- 9/9U1.cif | 29 +++++++++++------------- f/FS1.cif | 6 ++--- k/KOX.cif | 53 +++++++++++++++++++++---------------------- k/KYI.cif | 67 ++++++++++++++++++++++++++----------------------------- k/KYR.cif | 63 +++++++++++++++++++++++++-------------------------- p/P3C.cif | 6 ++--- t/TBR.cif | 6 ++--- v/V7O.cif | 6 ++--- 10 files changed, 133 insertions(+), 148 deletions(-) diff --git a/6/6WO.cif b/6/6WO.cif index 95a92d2b62..ef0ffdfd42 100644 --- a/6/6WO.cif +++ b/6/6WO.cif @@ -16,9 +16,9 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z 6WO W W W 4.00 -5.3200 46.6590 32.0910 6WO O1 O O -2.00 -4.7820 45.5400 30.7260 diff --git a/7/7N5.cif b/7/7N5.cif index 5fa5c42ecb..2bb706c980 100644 --- a/7/7N5.cif +++ b/7/7N5.cif @@ -21,27 +21,24 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -7N5 C3 C CH2 0 -22.684 -9.651 -15.089 -22.684 -9.651 -15.089 -7N5 C5 C CH2 0 -20.267 -10.330 -14.660 -20.267 -10.330 -14.660 -7N5 C4 C CH2 0 -21.413 -9.401 -14.292 -21.413 -9.401 -14.292 -7N5 C2 C C 0 -23.818 -8.709 -14.755 -23.818 -8.709 -14.755 -7N5 C6 C CH3 0 -19.016 -10.120 -13.836 -19.016 -10.120 -13.836 -7N5 C1 C C 0 -25.100 -8.818 -15.542 -25.100 -8.818 -15.542 -7N5 O1A O O 0 -25.159 -9.693 -16.441 -25.159 -9.693 -16.441 -7N5 O1B O OC -1 -26.028 -8.026 -15.248 -26.028 -8.026 -15.248 -7N5 O2 O O 0 -23.720 -7.878 -13.877 -23.720 -7.878 -13.877 -7N5 H1 H H 0 -22.984 -10.571 -14.927 -22.984 -10.571 -14.927 -7N5 H2 H H 0 -22.479 -9.567 -16.045 -22.479 -9.567 -16.045 -7N5 H3 H H 0 -20.048 -10.198 -15.608 -20.048 -10.198 -15.608 -7N5 H4 H H 0 -20.567 -11.258 -14.550 -20.567 -11.258 -14.550 -7N5 H5 H H 0 -21.613 -9.508 -13.336 -21.613 -9.508 -13.336 -7N5 H6 H H 0 -21.127 -8.473 -14.435 -21.127 -8.473 -14.435 -7N5 H7 H H 0 -18.325 -10.746 -14.124 -18.325 -10.746 -14.124 -7N5 H8 H H 0 -19.217 -10.270 -12.893 -19.217 -10.270 -12.893 -7N5 H9 H H 0 -18.695 -9.206 -13.957 -18.695 -9.206 -13.957 +7N5 C3 C CH2 0 -22.684 -9.651 -15.089 +7N5 C5 C CH2 0 -20.267 -10.330 -14.660 +7N5 C4 C CH2 0 -21.413 -9.401 -14.292 +7N5 C2 C C 0 -23.818 -8.709 -14.755 +7N5 C6 C CH3 0 -19.016 -10.120 -13.836 +7N5 C1 C C 0 -25.100 -8.818 -15.542 +7N5 O1A O O 0 -25.159 -9.693 -16.441 +7N5 O1B O OC -1 -26.028 -8.026 -15.248 +7N5 O2 O O 0 -23.720 -7.878 -13.877 +7N5 H1 H H 0 -22.984 -10.571 -14.927 +7N5 H2 H H 0 -22.479 -9.567 -16.045 +7N5 H3 H H 0 -20.048 -10.198 -15.608 +7N5 H4 H H 0 -20.567 -11.258 -14.550 +7N5 H5 H H 0 -21.613 -9.508 -13.336 +7N5 H6 H H 0 -21.127 -8.473 -14.435 +7N5 H7 H H 0 -18.325 -10.746 -14.124 +7N5 H8 H H 0 -19.217 -10.270 -12.893 +7N5 H9 H H 0 -18.695 -9.206 -13.957 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/9/9U1.cif b/9/9U1.cif index e7a9cd511c..9d48a6934f 100644 --- a/9/9U1.cif +++ b/9/9U1.cif @@ -21,22 +21,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -9U1 C1 C C 0 29.168 -10.407 34.674 29.168 -10.407 34.674 -9U1 C3 C C 0 30.308 -10.544 32.482 30.308 -10.544 32.482 -9U1 N2 N N 0 30.044 -10.021 33.733 30.044 -10.021 33.733 -9U1 N5 N NH2 0 31.257 -9.899 31.804 31.257 -9.899 31.804 -9U1 N6 N NH2 0 29.119 -9.702 35.827 29.119 -9.702 35.827 -9U1 N7 N NH2 0 28.329 -11.463 34.538 28.329 -11.463 34.538 -9U1 O4 O O 0 29.718 -11.533 32.014 29.718 -11.533 32.014 -9U1 H2 H H 0 31.478 -10.181 30.993 31.478 -10.181 30.993 -9U1 H3 H H 0 31.671 -9.194 32.150 31.671 -9.194 32.150 -9U1 H4 H H 0 29.655 -9.007 35.944 29.655 -9.007 35.944 -9U1 H5 H H 0 28.555 -9.926 36.470 28.555 -9.926 36.470 -9U1 H6 H H 0 28.325 -11.954 33.804 28.325 -11.954 33.804 -9U1 H1 H H 0 27.771 -11.674 35.191 27.771 -11.674 35.191 +9U1 C1 C C 0 29.168 -10.407 34.674 +9U1 C3 C C 0 30.308 -10.544 32.482 +9U1 N2 N N 0 30.044 -10.021 33.733 +9U1 N5 N NH2 0 31.257 -9.899 31.804 +9U1 N6 N NH2 0 29.119 -9.702 35.827 +9U1 N7 N NH2 0 28.329 -11.463 34.538 +9U1 O4 O O 0 29.718 -11.533 32.014 +9U1 H2 H H 0 31.478 -10.181 30.993 +9U1 H3 H H 0 31.671 -9.194 32.150 +9U1 H4 H H 0 29.655 -9.007 35.944 +9U1 H5 H H 0 28.555 -9.926 36.470 +9U1 H6 H H 0 28.325 -11.954 33.804 +9U1 H1 H H 0 27.771 -11.674 35.191 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/f/FS1.cif b/f/FS1.cif index 13b7f2d057..3e6d5e8837 100644 --- a/f/FS1.cif +++ b/f/FS1.cif @@ -16,9 +16,9 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z FS1 FE FE FE 0.00 13.8060 -0.3800 2.5830 FS1 S1 S S -2.00 13.7960 -1.5290 4.6380 diff --git a/k/KOX.cif b/k/KOX.cif index 003892f83d..6147760127 100644 --- a/k/KOX.cif +++ b/k/KOX.cif @@ -21,34 +21,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -KOX C10 C CR16 0 -13.701 -9.813 10.893 -13.701 -9.813 10.893 -KOX C15 C CR16 0 -16.125 -18.577 11.143 -16.125 -18.577 11.143 -KOX O01 O O 0 -12.931 -19.147 12.302 -12.931 -19.147 12.302 -KOX C02 C CR6 0 -13.828 -18.653 11.615 -13.828 -18.653 11.615 -KOX N03 N NRD6 0 -13.600 -17.465 10.936 -13.600 -17.465 10.936 -KOX C04 C CR6 0 -14.597 -16.703 10.603 -14.597 -16.703 10.603 -KOX S05 S S2 0 -14.289 -15.026 10.173 -14.289 -15.026 10.173 -KOX C06 C CH2 0 -14.475 -13.981 11.654 -14.475 -13.981 11.654 -KOX C07 C CR6 0 -14.192 -12.525 11.388 -14.192 -12.525 11.388 -KOX C08 C CR16 0 -15.241 -11.609 11.276 -15.241 -11.609 11.276 -KOX C09 C CR16 0 -14.997 -10.266 11.031 -14.997 -10.266 11.031 -KOX C11 C CR16 0 -12.644 -10.692 10.998 -12.644 -10.692 10.998 -KOX C12 C CR6 0 -12.893 -12.035 11.243 -12.893 -12.035 11.243 -KOX CL13 CL CL 0 -11.516 -13.105 11.366 -11.516 -13.105 11.366 -KOX C14 C CH2 0 -16.016 -17.192 10.571 -16.016 -17.192 10.571 -KOX N16 N NRD6 0 -15.057 -19.288 11.528 -15.057 -19.288 11.528 -KOX H1 H H 0 -13.536 -8.903 10.727 -13.536 -8.903 10.727 -KOX H2 H H 0 -16.965 -19.018 11.261 -16.965 -19.018 11.261 -KOX H3 H H 0 -13.879 -14.311 12.357 -13.879 -14.311 12.357 -KOX H4 H H 0 -15.397 -14.077 11.972 -15.397 -14.077 11.972 -KOX H5 H H 0 -16.131 -11.910 11.369 -16.131 -11.910 11.369 -KOX H6 H H 0 -15.718 -9.661 10.959 -15.718 -9.661 10.959 -KOX H7 H H 0 -11.761 -10.386 10.904 -11.761 -10.386 10.904 -KOX H8 H H 0 -16.328 -17.202 9.641 -16.328 -17.202 9.641 -KOX H9 H H 0 -16.575 -16.581 11.096 -16.575 -16.581 11.096 +KOX C10 C CR16 0 -13.701 -9.813 10.893 +KOX C15 C CR16 0 -16.125 -18.577 11.143 +KOX O01 O O 0 -12.931 -19.147 12.302 +KOX C02 C CR6 0 -13.828 -18.653 11.615 +KOX N03 N NRD6 0 -13.600 -17.465 10.936 +KOX C04 C CR6 0 -14.597 -16.703 10.603 +KOX S05 S S2 0 -14.289 -15.026 10.173 +KOX C06 C CH2 0 -14.475 -13.981 11.654 +KOX C07 C CR6 0 -14.192 -12.525 11.388 +KOX C08 C CR16 0 -15.241 -11.609 11.276 +KOX C09 C CR16 0 -14.997 -10.266 11.031 +KOX C11 C CR16 0 -12.644 -10.692 10.998 +KOX C12 C CR6 0 -12.893 -12.035 11.243 +KOX CL13 CL CL 0 -11.516 -13.105 11.366 +KOX C14 C CH2 0 -16.016 -17.192 10.571 +KOX N16 N NRD6 0 -15.057 -19.288 11.528 +KOX H1 H H 0 -13.536 -8.903 10.727 +KOX H2 H H 0 -16.965 -19.018 11.261 +KOX H3 H H 0 -13.879 -14.311 12.357 +KOX H4 H H 0 -15.397 -14.077 11.972 +KOX H5 H H 0 -16.131 -11.910 11.369 +KOX H6 H H 0 -15.718 -9.661 10.959 +KOX H7 H H 0 -11.761 -10.386 10.904 +KOX H8 H H 0 -16.328 -17.202 9.641 +KOX H9 H H 0 -16.575 -16.581 11.096 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/k/KYI.cif b/k/KYI.cif index 7818694d24..eb3deef892 100644 --- a/k/KYI.cif +++ b/k/KYI.cif @@ -21,41 +21,38 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -KYI C10 C CR6 0 1.239 -7.530 17.917 1.239 -7.530 17.917 -KYI C13 C CR16 0 2.477 -7.713 14.331 2.477 -7.713 14.331 -KYI C15 C CR16 0 4.120 -8.713 15.751 4.120 -8.713 15.751 -KYI C17 C CR16 0 1.819 -6.792 18.961 1.819 -6.792 18.961 -KYI C20 C CR16 0 -0.807 -7.612 19.224 -0.807 -7.612 19.224 -KYI C01 C CR6 0 -0.874 -8.743 17.036 -0.874 -8.743 17.036 -KYI C02 C CR6 0 -0.420 -10.068 16.628 -0.420 -10.068 16.628 -KYI O03 O O 0 0.584 -10.640 17.044 0.584 -10.640 17.044 -KYI N04 N NR16 0 -1.210 -10.706 15.684 -1.210 -10.706 15.684 -KYI C05 C CR6 0 -2.375 -10.194 15.117 -2.375 -10.194 15.117 -KYI O06 O O 0 -3.020 -10.825 14.284 -3.020 -10.825 14.284 -KYI N07 N NR16 0 -2.753 -8.938 15.549 -2.753 -8.938 15.549 -KYI C08 C CR16 0 -2.048 -8.237 16.469 -2.048 -8.237 16.469 -KYI C09 C CR6 0 -0.115 -7.952 18.053 -0.115 -7.952 18.053 -KYI C11 C CR6 0 2.088 -7.816 16.723 2.088 -7.816 16.723 -KYI C12 C CR16 0 1.681 -7.448 15.438 1.681 -7.448 15.438 -KYI C14 C CR16 0 3.696 -8.344 14.488 3.696 -8.344 14.488 -KYI C16 C CR16 0 3.326 -8.448 16.860 3.326 -8.448 16.860 -KYI C18 C CR16 0 1.107 -6.474 20.105 1.107 -6.474 20.105 -KYI C19 C CR16 0 -0.205 -6.885 20.237 -0.205 -6.885 20.237 -KYI H1 H H 0 2.185 -7.461 13.471 2.185 -7.461 13.471 -KYI H2 H H 0 4.952 -9.144 15.861 4.952 -9.144 15.861 -KYI H3 H H 0 2.716 -6.505 18.878 2.716 -6.505 18.878 -KYI H4 H H 0 -1.705 -7.891 19.324 -1.705 -7.891 19.324 -KYI H6 H H 0 -0.950 -11.509 15.421 -0.950 -11.509 15.421 -KYI H5 H H 0 -3.481 -8.594 15.208 -3.481 -8.594 15.208 -KYI H7 H H 0 -2.370 -7.364 16.723 -2.370 -7.364 16.723 -KYI H8 H H 0 0.848 -7.016 15.321 0.848 -7.016 15.321 -KYI H9 H H 0 4.236 -8.524 13.735 4.236 -8.524 13.735 -KYI H10 H H 0 3.624 -8.705 17.719 3.624 -8.705 17.719 -KYI H11 H H 0 1.519 -5.977 20.793 1.519 -5.977 20.793 -KYI H12 H H 0 -0.691 -6.670 21.015 -0.691 -6.670 21.015 +KYI C10 C CR6 0 1.239 -7.530 17.917 +KYI C13 C CR16 0 2.477 -7.713 14.331 +KYI C15 C CR16 0 4.120 -8.713 15.751 +KYI C17 C CR16 0 1.819 -6.792 18.961 +KYI C20 C CR16 0 -0.807 -7.612 19.224 +KYI C01 C CR6 0 -0.874 -8.743 17.036 +KYI C02 C CR6 0 -0.420 -10.068 16.628 +KYI O03 O O 0 0.584 -10.640 17.044 +KYI N04 N NR16 0 -1.210 -10.706 15.684 +KYI C05 C CR6 0 -2.375 -10.194 15.117 +KYI O06 O O 0 -3.020 -10.825 14.284 +KYI N07 N NR16 0 -2.753 -8.938 15.549 +KYI C08 C CR16 0 -2.048 -8.237 16.469 +KYI C09 C CR6 0 -0.115 -7.952 18.053 +KYI C11 C CR6 0 2.088 -7.816 16.723 +KYI C12 C CR16 0 1.681 -7.448 15.438 +KYI C14 C CR16 0 3.696 -8.344 14.488 +KYI C16 C CR16 0 3.326 -8.448 16.860 +KYI C18 C CR16 0 1.107 -6.474 20.105 +KYI C19 C CR16 0 -0.205 -6.885 20.237 +KYI H1 H H 0 2.185 -7.461 13.471 +KYI H2 H H 0 4.952 -9.144 15.861 +KYI H3 H H 0 2.716 -6.505 18.878 +KYI H4 H H 0 -1.705 -7.891 19.324 +KYI H6 H H 0 -0.950 -11.509 15.421 +KYI H5 H H 0 -3.481 -8.594 15.208 +KYI H7 H H 0 -2.370 -7.364 16.723 +KYI H8 H H 0 0.848 -7.016 15.321 +KYI H9 H H 0 4.236 -8.524 13.735 +KYI H10 H H 0 3.624 -8.705 17.719 +KYI H11 H H 0 1.519 -5.977 20.793 +KYI H12 H H 0 -0.691 -6.670 21.015 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/k/KYR.cif b/k/KYR.cif index a55fa04187..6731b4e755 100644 --- a/k/KYR.cif +++ b/k/KYR.cif @@ -21,39 +21,36 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -_chem_comp_atom.pdbx_model_Cartn_x_ideal -_chem_comp_atom.pdbx_model_Cartn_y_ideal -_chem_comp_atom.pdbx_model_Cartn_z_ideal -KYR C10 C CR16 0 1.226 13.539 9.192 1.226 13.539 9.192 -KYR C13 C CR16 0 5.278 16.768 10.830 5.278 16.768 10.830 -KYR C15 C CR6 0 4.306 18.972 11.052 4.306 18.972 11.052 -KYR C17 C CR16 0 3.043 16.997 11.651 3.043 16.997 11.651 -KYR N01 N NRD6 0 4.903 14.160 12.269 4.903 14.160 12.269 -KYR C02 C CR6 0 4.017 14.692 11.432 4.017 14.692 11.432 -KYR C03 C CR66 0 3.064 13.874 10.731 3.064 13.874 10.731 -KYR C04 C CR66 0 3.097 12.474 10.963 3.097 12.474 10.963 -KYR N05 N NR16 0 4.039 11.973 11.848 4.039 11.973 11.848 -KYR C06 C CR6 0 4.929 12.807 12.492 4.929 12.807 12.492 -KYR O07 O O 0 5.754 12.303 13.276 5.754 12.303 13.276 -KYR C08 C CR16 0 2.195 11.624 10.309 2.195 11.624 10.309 -KYR C09 C CR16 0 1.275 12.153 9.437 1.275 12.153 9.437 -KYR C11 C CR16 0 2.097 14.387 9.820 2.097 14.387 9.820 -KYR C12 C CR6 0 4.108 16.171 11.296 4.108 16.171 11.296 -KYR C14 C CR16 0 5.368 18.146 10.707 5.368 18.146 10.707 -KYR C16 C CR16 0 3.144 18.374 11.524 3.144 18.374 11.524 -KYR C18 C CH3 0 4.410 20.467 10.918 4.410 20.467 10.918 -KYR H1 H H 0 0.587 13.886 8.589 0.587 13.886 8.589 -KYR H2 H H 0 6.011 16.233 10.587 6.011 16.233 10.587 -KYR H3 H H 0 2.245 16.619 11.970 2.245 16.619 11.970 -KYR H4 H H 0 4.071 11.102 12.002 4.071 11.102 12.002 -KYR H5 H H 0 2.219 10.694 10.466 2.219 10.694 10.466 -KYR H6 H H 0 0.669 11.580 8.998 0.669 11.580 8.998 -KYR H7 H H 0 2.053 15.309 9.644 2.053 15.309 9.644 -KYR H8 H H 0 6.166 18.532 10.384 6.166 18.532 10.384 -KYR H9 H H 0 2.410 18.917 11.764 2.410 18.917 11.764 -KYR H10 H H 0 3.521 20.849 10.820 3.521 20.849 10.820 -KYR H11 H H 0 4.943 20.688 10.136 4.943 20.688 10.136 -KYR H12 H H 0 4.833 20.837 11.712 4.833 20.837 11.712 +KYR C10 C CR16 0 1.226 13.539 9.192 +KYR C13 C CR16 0 5.278 16.768 10.830 +KYR C15 C CR6 0 4.306 18.972 11.052 +KYR C17 C CR16 0 3.043 16.997 11.651 +KYR N01 N NRD6 0 4.903 14.160 12.269 +KYR C02 C CR6 0 4.017 14.692 11.432 +KYR C03 C CR66 0 3.064 13.874 10.731 +KYR C04 C CR66 0 3.097 12.474 10.963 +KYR N05 N NR16 0 4.039 11.973 11.848 +KYR C06 C CR6 0 4.929 12.807 12.492 +KYR O07 O O 0 5.754 12.303 13.276 +KYR C08 C CR16 0 2.195 11.624 10.309 +KYR C09 C CR16 0 1.275 12.153 9.437 +KYR C11 C CR16 0 2.097 14.387 9.820 +KYR C12 C CR6 0 4.108 16.171 11.296 +KYR C14 C CR16 0 5.368 18.146 10.707 +KYR C16 C CR16 0 3.144 18.374 11.524 +KYR C18 C CH3 0 4.410 20.467 10.918 +KYR H1 H H 0 0.587 13.886 8.589 +KYR H2 H H 0 6.011 16.233 10.587 +KYR H3 H H 0 2.245 16.619 11.970 +KYR H4 H H 0 4.071 11.102 12.002 +KYR H5 H H 0 2.219 10.694 10.466 +KYR H6 H H 0 0.669 11.580 8.998 +KYR H7 H H 0 2.053 15.309 9.644 +KYR H8 H H 0 6.166 18.532 10.384 +KYR H9 H H 0 2.410 18.917 11.764 +KYR H10 H H 0 3.521 20.849 10.820 +KYR H11 H H 0 4.943 20.688 10.136 +KYR H12 H H 0 4.833 20.837 11.712 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/p/P3C.cif b/p/P3C.cif index ac02dec79d..ef201dd1f0 100644 --- a/p/P3C.cif +++ b/p/P3C.cif @@ -16,9 +16,9 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z P3C PT PT PT -1.00 52.3960 16.5280 23.2470 P3C CL1 CL CL -1.00 54.5320 16.1840 23.2000 P3C CL2 CL CL -1.00 52.3420 16.1270 21.3430 diff --git a/t/TBR.cif b/t/TBR.cif index f5bd3fa31c..806323eb50 100644 --- a/t/TBR.cif +++ b/t/TBR.cif @@ -16,9 +16,9 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z TBR TA1 TA TA 0.00 7.2850 -7.8990 32.6420 TBR TA2 TA TA 0.00 5.9770 -10.5130 32.5710 TBR TA3 TA TA 0.00 8.8780 -10.3520 32.9670 diff --git a/v/V7O.cif b/v/V7O.cif index d735f6c259..f74638537a 100644 --- a/v/V7O.cif +++ b/v/V7O.cif @@ -16,9 +16,9 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.model_Cartn_x -_chem_comp_atom.model_Cartn_y -_chem_comp_atom.model_Cartn_z +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z V7O V1 V V 0.00 -31.8840 67.5140 18.9100 V7O V2 V V 0.00 -30.0330 69.0720 17.1260 V7O V3 V V 0.00 -28.9560 66.3990 18.3650 From 3831bc1beefe4fc5f92cc33f7f7e84478a413a54 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Fri, 4 Oct 2024 21:43:43 +0900 Subject: [PATCH 07/11] VV2 fixed --- v/VV2.cif | 32 +++++++++++++++----------------- 1 file changed, 15 insertions(+), 17 deletions(-) diff --git a/v/VV2.cif b/v/VV2.cif index c89da9b13d..fa0c8ac763 100644 --- a/v/VV2.cif +++ b/v/VV2.cif @@ -19,13 +19,13 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VV2 S4 S S -2.00 98.628 10.319 81.253 -VV2 S2 S S -2.00 95.612 8.281 82.241 -VV2 S3 S S -2.00 95.888 10.131 79.702 -VV2 FE2 FE FE 0.00 94.733 10.230 81.607 -VV2 FE4 FE FE 0.00 97.644 8.260 81.224 -VV2 FE3 FE FE 0.00 96.417 10.444 81.960 -VV2 FE5 FE FE 0.00 96.477 10.417 81.834 +VV2 S4 S S -2.00 97.947 10.216 81.638 +VV2 S2 S S -2.00 95.120 7.721 81.716 +VV2 S3 S S -2.00 95.457 10.127 79.706 +VV2 FE2 FE FE 0.00 94.664 9.903 81.778 +VV2 FE4 FE FE 0.00 97.243 8.136 81.018 +VV2 FE3 FE FE 0.00 96.493 9.058 83.033 +VV2 FE5 FE FE 0.00 97.077 11.601 80.122 loop_ _chem_comp_bond.comp_id @@ -36,16 +36,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VV2 S4 FE5 SING 2.23 0.02 2.23 0.02 -VV2 S2 FE2 SING 2.23 0.02 2.23 0.02 -VV2 S3 FE5 SING 2.23 0.02 2.23 0.02 -VV2 S2 FE3 SING 2.33 0.06 2.33 0.06 -VV2 S3 FE3 SING 2.340 0.04 2.340 0.04 -VV2 FE3 S4 SING 2.33 0.06 2.33 0.06 -VV2 FE2 S3 SING 2.23 0.02 2.23 0.02 -VV2 S2 FE4 SING 2.27 0.04 2.27 0.04 -VV2 S2 FE5 SING 2.340 0.04 2.340 0.04 -VV2 S4 FE4 SING 2.28 0.04 2.28 0.04 +VV2 S4 FE5 SING 2.23 0.02 2.23 0.02 +VV2 S2 FE2 SING 2.23 0.02 2.23 0.02 +VV2 S3 FE5 SING 2.23 0.02 2.23 0.02 +VV2 S2 FE3 SING 2.33 0.06 2.33 0.06 +VV2 FE3 S4 SING 2.33 0.06 2.33 0.06 +VV2 FE2 S3 SING 2.23 0.02 2.23 0.02 +VV2 S2 FE4 SING 2.27 0.04 2.27 0.04 +VV2 S4 FE4 SING 2.28 0.04 2.28 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id From abb2d865d7a0bc454bd1e5bb0e7c8e6dd5fc1b0c Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Sun, 6 Oct 2024 22:01:52 +0900 Subject: [PATCH 08/11] HEM/HEC and links updated --- h/HEC.cif | 880 ++++++++++++++++++++---------------------- h/HEM.cif | 550 +++++++++++++------------- links_and_mods.cif | 298 +++++++++----- list/mon_lib_list.cif | 298 +++++++++----- 4 files changed, 1104 insertions(+), 922 deletions(-) diff --git a/h/HEC.cif b/h/HEC.cif index d4c51e842b..3b1539200b 100644 --- a/h/HEC.cif +++ b/h/HEC.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -HEC HEC "HEME C" NON-POLYMER 74 42 . +HEC HEC "PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 72 42 . data_comp_HEC @@ -21,81 +21,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEC FE FE FE FE 4.00 15.587 28.003 77.034 -HEC CHA CHA C C1 0 15.705 30.511 74.746 -HEC CHB CHB C C1 0 18.911 27.486 76.639 -HEC CHC CHC C C1 0 15.535 25.827 79.649 -HEC CHD CHD C C1 0 12.211 28.394 77.274 -HEC NA NA N NRD5 -1 17.090 28.900 75.910 -HEC C1A C1A C CR5 0 16.905 29.819 74.926 -HEC C2A C2A C CR5 0 18.048 29.906 74.154 -HEC C3A C3A C CR5 0 18.959 29.042 74.691 -HEC C4A C4A C CR5 0 18.363 28.438 75.774 -HEC CMA CMA C CH3 0 20.354 28.810 74.168 -HEC CAA CAA C CH2 0 18.249 30.780 72.941 -HEC CBA CBA C CH2 0 17.838 30.121 71.628 -HEC CGA CGA C C 0 18.050 30.985 70.388 -HEC O1A O1A O O 0 17.067 31.604 69.929 -HEC O2A O2A O OC -1 19.197 31.029 69.894 -HEC NB NB N NRD5 -1 17.005 26.814 77.975 -HEC C1B C1B C CR5 0 18.339 26.811 77.721 -HEC C2B C2B C CR5 0 19.006 26.085 78.704 -HEC C3B C3B C CR5 0 18.049 25.597 79.616 -HEC C4B C4B C CR5 0 16.821 26.027 79.110 -HEC CMB CMB C CH3 0 20.488 25.841 78.813 -HEC CAB CAB C C1 0 18.386 24.724 80.779 -HEC CBB CBB C CH3 0 17.583 23.606 81.366 -HEC NC NC N NRD5 -1 14.111 27.255 78.295 -HEC C1C C1C C CR5 0 14.282 26.303 79.249 -HEC C2C C2C C CR5 0 13.045 25.881 79.727 -HEC C3C C3C C CR5 0 12.042 26.592 79.036 -HEC C4C C4C C CR5 0 12.736 27.461 78.192 -HEC CMC CMC C CH3 0 12.790 24.830 80.776 -HEC CAC CAC C C1 0 10.582 26.444 79.307 -HEC CBC CBC C CH3 0 9.511 27.488 79.257 -HEC ND ND N NRD5 -1 14.178 29.232 76.135 -HEC C1D C1D C CR5 0 12.850 29.299 76.423 -HEC C2D C2D C CR5 0 12.294 30.390 75.796 -HEC C3D C3D C CR5 0 13.285 30.990 75.073 -HEC C4D C4D C CR5 0 14.441 30.263 75.288 -HEC CMD CMD C CH3 0 10.856 30.840 75.863 -HEC CAD CAD C CH2 0 13.154 32.219 74.208 -HEC CBD CBD C CH2 0 13.611 33.517 74.870 -HEC CGD CGD C C 0 12.761 33.978 76.050 -HEC O1D O1D O O 0 12.986 33.469 77.168 -HEC O2D O2D O OC -1 11.884 34.842 75.839 -HEC HHA HHA H H 0 15.743 31.232 74.135 -HEC HHB HHB H H 0 19.821 27.281 76.484 -HEC HHC HHC H H 0 15.522 25.256 80.401 -HEC HHD HHD H H 0 11.267 28.439 77.267 -HEC HMA1 HMA1 H H 0 20.902 28.382 74.843 -HEC HMA2 HMA2 H H 0 20.766 29.657 73.933 -HEC HMA3 HMA3 H H 0 20.316 28.243 73.381 -HEC HAA1 HAA1 H H 0 19.190 31.052 72.877 -HEC HAA2 HAA2 H H 0 17.736 31.610 73.048 -HEC HBA1 HBA1 H H 0 16.885 29.878 71.680 -HEC HBA2 HBA2 H H 0 18.350 29.286 71.519 -HEC HMB1 HMB1 H H 0 20.767 25.906 79.741 -HEC HMB2 HMB2 H H 0 20.977 26.502 78.299 -HEC HMB3 HMB3 H H 0 20.698 24.955 78.477 -HEC HAB HAB H H 0 19.253 24.784 81.144 -HEC HBB1 HBB1 H H 0 16.908 23.348 80.690 -HEC HBB2 HBB2 H H 0 17.164 23.955 82.192 -HEC HBB3 HBB3 H H 0 18.215 22.868 81.556 -HEC HMC1 HMC1 H H 0 11.959 25.017 81.241 -HEC HMC2 HMC2 H H 0 13.511 24.826 81.425 -HEC HMC3 HMC3 H H 0 12.733 23.957 80.354 -HEC HAC HAC H H 0 10.282 25.625 79.666 -HEC HBC1 HBC1 H H 0 9.963 28.369 79.265 -HEC HBC2 HBC2 H H 0 8.945 27.357 80.059 -HEC HBC3 HBC3 H H 0 9.004 27.341 78.420 -HEC HMD1 HMD1 H H 0 10.809 31.809 75.843 -HEC HMD2 HMD2 H H 0 10.446 30.528 76.685 -HEC HMD3 HMD3 H H 0 10.368 30.479 75.105 -HEC HAD1 HAD1 H H 0 12.222 32.327 73.922 -HEC HAD2 HAD2 H H 0 13.676 32.089 73.386 -HEC HBD1 HBD1 H H 0 13.615 34.231 74.191 -HEC HBD2 HBD2 H H 0 14.539 33.402 75.181 +HEC FE FE FE FE 2.00 2.075 -20.802 36.706 +HEC CHA CHA C C1 0 2.741 -19.609 39.836 +HEC CHB CHB C C1 0 3.262 -17.892 35.359 +HEC CHC CHC C C1 0 1.474 -22.025 33.574 +HEC CHD CHD C C1 0 0.861 -23.692 38.079 +HEC C1A C1A C CR5 0 3.066 -18.726 38.793 +HEC C2A C2A C CR5 0 3.607 -17.459 38.901 +HEC C3A C3A C CR5 0 3.760 -16.975 37.630 +HEC C4A C4A C CR5 0 3.310 -17.945 36.764 +HEC CMA CMA C CH3 0 4.319 -15.623 37.265 +HEC CAA CAA C CH2 0 3.968 -16.749 40.181 +HEC CBA CBA C CH2 0 5.371 -17.059 40.693 +HEC CGA CGA C C 0 5.715 -16.411 42.032 +HEC O1A O1A O O 0 6.359 -15.341 42.017 +HEC O2A O2A O OC -1 5.334 -16.984 43.074 +HEC C1B C1B C CR5 0 2.854 -18.848 34.410 +HEC C2B C2B C CR5 0 2.887 -18.729 33.020 +HEC C3B C3B C CR5 0 2.387 -19.941 32.470 +HEC C4B C4B C CR5 0 2.043 -20.725 33.573 +HEC CMB CMB C CH3 0 3.406 -17.552 32.239 +HEC CAB CAB C C1 0 2.186 -20.353 31.047 +HEC CBB CBB C C2 0 2.181 -19.723 29.892 +HEC C1C C1C C CR5 0 1.121 -22.903 34.617 +HEC C2C C2C C CR5 0 0.562 -24.175 34.498 +HEC C3C C3C C CR5 0 0.377 -24.700 35.802 +HEC C4C C4C C CR5 0 0.831 -23.698 36.663 +HEC CMC CMC C CH3 0 0.216 -24.899 33.223 +HEC CAC CAC C C1 0 -0.218 -26.046 36.070 +HEC CBC CBC C C2 0 -0.375 -26.785 37.145 +HEC C1D C1D C CR5 0 1.335 -22.755 39.015 +HEC C2D C2D C CR5 0 1.364 -22.872 40.387 +HEC C3D C3D C CR5 0 1.898 -21.716 40.886 +HEC C4D C4D C CR5 0 2.183 -20.899 39.808 +HEC CMD CMD C CH3 0 0.899 -24.046 41.212 +HEC CAD CAD C CH2 0 2.120 -21.381 42.340 +HEC CBD CBD C CH2 0 0.950 -20.646 42.988 +HEC CGD CGD C C 0 1.230 -20.116 44.391 +HEC O1D O1D O O 0 1.827 -19.024 44.496 +HEC O2D O2D O OC -1 0.848 -20.801 45.363 +HEC NA NA N NRD5 -1 2.883 -19.017 37.481 +HEC NB NB N NRD5 0 2.333 -20.050 34.752 +HEC NC NC N NRD5 -1 1.284 -22.606 35.928 +HEC ND ND N NRD5 0 1.835 -21.542 38.664 +HEC HHA HHA H H 0 2.929 -19.279 40.702 +HEC HHB HHB H H 0 3.525 -17.062 34.991 +HEC HHC HHC H H 0 1.279 -22.353 32.709 +HEC HHD HHD H H 0 0.449 -24.448 38.463 +HEC HMA HMA H H 0 4.728 -15.659 36.386 +HEC HMAA HMAA H H 0 4.994 -15.356 37.908 +HEC HMAB HMAB H H 0 3.603 -14.967 37.259 +HEC HAA HAA H H 0 3.320 -16.989 40.880 +HEC HAAA HAAA H H 0 3.886 -15.778 40.058 +HEC HBA HBA H H 0 6.027 -16.758 40.022 +HEC HBAA HBAA H H 0 5.467 -18.035 40.783 +HEC HMB HMB H H 0 3.797 -17.859 31.406 +HEC HMBA HMBA H H 0 4.089 -17.087 32.748 +HEC HMBB HMBB H H 0 2.676 -16.942 32.046 +HEC HAB HAB H H 0 2.059 -21.279 30.916 +HEC HBB HBB H H 0 2.069 -20.213 29.094 +HEC HBBA HBBA H H 0 2.257 -18.785 29.858 +HEC HMC HMC H H 0 0.441 -25.839 33.305 +HEC HMCA HMCA H H 0 0.714 -24.528 32.479 +HEC HMCB HMCB H H 0 -0.735 -24.811 33.048 +HEC HAC HAC H H 0 -0.590 -26.479 35.318 +HEC HBC HBC H H 0 -0.819 -27.615 37.081 +HEC HBCA HBCA H H 0 -0.028 -26.504 37.974 +HEC HMD HMD H H 0 1.520 -24.208 41.940 +HEC HMDA HMDA H H 0 0.854 -24.845 40.665 +HEC HMDB HMDB H H 0 0.019 -23.859 41.577 +HEC HAD HAD H H 0 2.925 -20.826 42.428 +HEC HADA HADA H H 0 2.298 -22.200 42.850 +HEC HBD HBD H H 0 0.178 -21.257 43.032 +HEC HBDA HBDA H H 0 0.694 -19.888 42.412 loop_ _chem_comp_tree.comp_id @@ -195,7 +193,6 @@ HEC CHA C(C[5a]C[5a]N[5a])2(H) HEC CHB C(C[5a]C[5a]N[5a])2(H) HEC CHC C(C[5a]C[5a]N[5a])2(H) HEC CHD C(C[5a]C[5a]N[5a])2(H) -HEC NA N[5a](C[5a]C[5a]C)2{2|C<4>} HEC C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} HEC C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} HEC C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} @@ -206,23 +203,20 @@ HEC CBA C(CC[5a]HH)(COO)(H)2 HEC CGA C(CCHH)(O)2 HEC O1A O(CCO) HEC O2A O(CCO) -HEC NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} HEC C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} HEC C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} HEC C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} HEC C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} HEC CMB C(C[5a]C[5a]2)(H)3 -HEC CAB C(C[5a]C[5a]2)(CH3)(H) -HEC CBB C(CC[5a]H)(H)3 -HEC NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEC CAB C(C[5a]C[5a]2)(CHH)(H) +HEC CBB C(CC[5a]H)(H)2 HEC C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} HEC C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} HEC C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} HEC C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} HEC CMC C(C[5a]C[5a]2)(H)3 -HEC CAC C(C[5a]C[5a]2)(CH3)(H) -HEC CBC C(CC[5a]H)(H)3 -HEC ND N[5a](C[5a]C[5a]C)2{2|C<4>} +HEC CAC C(C[5a]C[5a]2)(CHH)(H) +HEC CBC C(CC[5a]H)(H)2 HEC C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} HEC C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} HEC C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} @@ -233,38 +227,40 @@ HEC CBD C(CC[5a]HH)(COO)(H)2 HEC CGD C(CCHH)(O)2 HEC O1D O(CCO) HEC O2D O(CCO) +HEC NA N[5a](C[5a]C[5a]C)2{2|C<4>} +HEC NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEC NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +HEC ND N[5a](C[5a]C[5a]C)2{2|C<4>} HEC HHA H(CC[5a]2) HEC HHB H(CC[5a]2) HEC HHC H(CC[5a]2) HEC HHD H(CC[5a]2) -HEC HMA1 H(CC[5a]HH) -HEC HMA2 H(CC[5a]HH) -HEC HMA3 H(CC[5a]HH) -HEC HAA1 H(CC[5a]CH) -HEC HAA2 H(CC[5a]CH) -HEC HBA1 H(CCCH) -HEC HBA2 H(CCCH) -HEC HMB1 H(CC[5a]HH) -HEC HMB2 H(CC[5a]HH) -HEC HMB3 H(CC[5a]HH) +HEC HMA H(CC[5a]HH) +HEC HMAA H(CC[5a]HH) +HEC HMAB H(CC[5a]HH) +HEC HAA H(CC[5a]CH) +HEC HAAA H(CC[5a]CH) +HEC HBA H(CCCH) +HEC HBAA H(CCCH) +HEC HMB H(CC[5a]HH) +HEC HMBA H(CC[5a]HH) +HEC HMBB H(CC[5a]HH) HEC HAB H(CC[5a]C) -HEC HBB1 H(CCHH) -HEC HBB2 H(CCHH) -HEC HBB3 H(CCHH) -HEC HMC1 H(CC[5a]HH) -HEC HMC2 H(CC[5a]HH) -HEC HMC3 H(CC[5a]HH) +HEC HBB H(CCH) +HEC HBBA H(CCH) +HEC HMC H(CC[5a]HH) +HEC HMCA H(CC[5a]HH) +HEC HMCB H(CC[5a]HH) HEC HAC H(CC[5a]C) -HEC HBC1 H(CCHH) -HEC HBC2 H(CCHH) -HEC HBC3 H(CCHH) -HEC HMD1 H(CC[5a]HH) -HEC HMD2 H(CC[5a]HH) -HEC HMD3 H(CC[5a]HH) -HEC HAD1 H(CC[5a]CH) -HEC HAD2 H(CC[5a]CH) -HEC HBD1 H(CCCH) -HEC HBD2 H(CCCH) +HEC HBC H(CCH) +HEC HBCA H(CCH) +HEC HMD H(CC[5a]HH) +HEC HMDA H(CC[5a]HH) +HEC HMDB H(CC[5a]HH) +HEC HAD H(CC[5a]CH) +HEC HADA H(CC[5a]CH) +HEC HBD H(CCCH) +HEC HBDA H(CCCH) loop_ _chem_comp_bond.comp_id @@ -276,52 +272,52 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEC FE NA SING n 1.9 0.06 1.9 0.06 -HEC FE NB SING n 1.9 0.06 1.9 0.06 -HEC FE NC SING n 1.9 0.06 1.9 0.06 -HEC FE ND SING n 1.9 0.06 1.9 0.06 +HEC FE NA SING n 2.04 0.09 2.04 0.09 +HEC FE NB SING n 2.04 0.09 2.04 0.09 +HEC FE NC SING n 2.04 0.09 2.04 0.09 +HEC FE ND SING n 2.04 0.09 2.04 0.09 HEC CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEC CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEC CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 HEC CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 HEC CHC C4B DOUBLE n 1.407 0.0200 1.407 0.0200 HEC CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 -HEC CHD C4C DOUBLE n 1.407 0.0200 1.407 0.0200 -HEC CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 -HEC NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 -HEC NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +HEC CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +HEC CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 HEC C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 +HEC C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 HEC C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 HEC C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 HEC C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 HEC C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +HEC C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 HEC CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 HEC CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 HEC CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 HEC CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 -HEC NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 -HEC NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 -HEC C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 -HEC C2B C3B SINGLE y 1.403 0.0200 1.403 0.0200 +HEC C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +HEC C1B NB DOUBLE y 1.350 0.0200 1.350 0.0200 +HEC C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 HEC C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 HEC C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 -HEC C3B CAB DOUBLE n 1.460 0.0196 1.460 0.0196 -HEC CAB CBB SINGLE n 1.490 0.0200 1.490 0.0200 -HEC NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 -HEC NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 +HEC C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +HEC C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 +HEC CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 HEC C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 -HEC C2C C3C SINGLE y 1.403 0.0200 1.403 0.0200 +HEC C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 HEC C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 -HEC C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 -HEC C3C CAC DOUBLE n 1.460 0.0196 1.460 0.0196 -HEC CAC CBC SINGLE n 1.490 0.0200 1.490 0.0200 -HEC ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 -HEC ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 -HEC C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 -HEC C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +HEC C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 +HEC C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +HEC C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +HEC CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +HEC C1D C2D SINGLE y 1.361 0.0165 1.361 0.0165 +HEC C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +HEC C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 HEC C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 -HEC C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +HEC C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 HEC C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +HEC C4D ND DOUBLE y 1.350 0.0200 1.350 0.0200 HEC CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 HEC CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 HEC CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 @@ -330,34 +326,32 @@ HEC CHA HHA SINGLE n 1.085 0.0150 0.948 0.0107 HEC CHB HHB SINGLE n 1.085 0.0150 0.948 0.0107 HEC CHC HHC SINGLE n 1.085 0.0150 0.948 0.0107 HEC CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 -HEC CMA HMA1 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMA HMA2 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMA HMA3 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAA HAA1 SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CAA HAA2 SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CBA HBA1 SINGLE n 1.092 0.0100 0.985 0.0125 -HEC CBA HBA2 SINGLE n 1.092 0.0100 0.985 0.0125 -HEC CMB HMB1 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMB HMB2 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMB HMB3 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAB HAB SINGLE n 1.085 0.0150 0.946 0.0200 -HEC CBB HBB1 SINGLE n 1.092 0.0100 0.990 0.0200 -HEC CBB HBB2 SINGLE n 1.092 0.0100 0.990 0.0200 -HEC CBB HBB3 SINGLE n 1.092 0.0100 0.990 0.0200 -HEC CMC HMC1 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMC HMC2 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMC HMC3 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAC HAC SINGLE n 1.085 0.0150 0.946 0.0200 -HEC CBC HBC1 SINGLE n 1.092 0.0100 0.990 0.0200 -HEC CBC HBC2 SINGLE n 1.092 0.0100 0.990 0.0200 -HEC CBC HBC3 SINGLE n 1.092 0.0100 0.990 0.0200 -HEC CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 -HEC CAD HAD1 SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CAD HAD2 SINGLE n 1.092 0.0100 0.983 0.0149 -HEC CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 -HEC CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CMA HMA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMAA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMA HMAB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAA HAA SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CAA HAAA SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CBA HBA SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBA HBAA SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CMB HMB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMB HMBA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMB HMBB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 +HEC CBB HBB SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CBB HBBA SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CMC HMC SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMC HMCA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMC HMCB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAC HAC SINGLE n 1.085 0.0150 0.945 0.0100 +HEC CBC HBC SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CBC HBCA SINGLE n 1.085 0.0150 0.943 0.0100 +HEC CMD HMD SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMD HMDA SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CMD HMDB SINGLE n 1.092 0.0100 0.971 0.0135 +HEC CAD HAD SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CAD HADA SINGLE n 1.092 0.0100 0.983 0.0149 +HEC CBD HBD SINGLE n 1.092 0.0100 0.985 0.0125 +HEC CBD HBDA SINGLE n 1.092 0.0100 0.985 0.0125 loop_ _chem_comp_angle.comp_id @@ -366,148 +360,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEC C1A CHA C4D 124.237 3.00 -HEC C1A CHA HHA 117.882 3.00 -HEC C4D CHA HHA 117.882 3.00 -HEC C4A CHB C1B 124.237 3.00 -HEC C4A CHB HHB 117.882 3.00 -HEC C1B CHB HHB 117.882 3.00 -HEC C4B CHC C1C 124.237 3.00 -HEC C4B CHC HHC 117.882 3.00 -HEC C1C CHC HHC 117.882 3.00 -HEC C4C CHD C1D 124.237 3.00 -HEC C4C CHD HHD 117.882 3.00 -HEC C1D CHD HHD 117.882 3.00 -HEC C1A NA C4A 105.249 3.00 -HEC CHA C1A NA 122.751 3.00 -HEC CHA C1A C2A 128.506 3.00 -HEC NA C1A C2A 108.743 1.50 -HEC C1A C2A C3A 108.632 3.00 -HEC C1A C2A CAA 125.377 3.00 -HEC C3A C2A CAA 125.990 1.50 -HEC C2A C3A C4A 108.632 3.00 -HEC C2A C3A CMA 124.744 3.00 -HEC C4A C3A CMA 126.624 1.50 -HEC CHB C4A NA 122.751 3.00 -HEC CHB C4A C3A 128.506 3.00 -HEC NA C4A C3A 108.743 1.50 -HEC C3A CMA HMA1 109.572 1.50 -HEC C3A CMA HMA2 109.572 1.50 -HEC C3A CMA HMA3 109.572 1.50 -HEC HMA1 CMA HMA2 109.322 1.87 -HEC HMA1 CMA HMA3 109.322 1.87 -HEC HMA2 CMA HMA3 109.322 1.87 -HEC C2A CAA CBA 113.932 3.00 -HEC C2A CAA HAA1 109.001 1.50 -HEC C2A CAA HAA2 109.001 1.50 -HEC CBA CAA HAA1 108.631 1.50 -HEC CBA CAA HAA2 108.631 1.50 -HEC HAA1 CAA HAA2 107.419 2.31 -HEC CAA CBA CGA 114.716 3.00 -HEC CAA CBA HBA1 108.790 1.50 -HEC CAA CBA HBA2 108.790 1.50 -HEC CGA CBA HBA1 108.586 1.50 -HEC CGA CBA HBA2 108.586 1.50 -HEC HBA1 CBA HBA2 107.505 1.50 -HEC CBA CGA O1A 117.968 3.00 -HEC CBA CGA O2A 117.968 3.00 -HEC O1A CGA O2A 124.063 1.82 -HEC C1B NB C4B 105.796 3.00 -HEC CHB C1B NB 122.477 3.00 -HEC CHB C1B C2B 128.232 3.00 -HEC NB C1B C2B 109.291 1.50 -HEC C1B C2B C3B 108.186 3.00 -HEC C1B C2B CMB 126.778 1.50 -HEC C3B C2B CMB 125.036 3.00 -HEC C2B C3B C4B 107.432 3.00 -HEC C2B C3B CAB 127.074 3.00 -HEC C4B C3B CAB 125.494 3.00 -HEC CHC C4B NB 121.757 3.00 -HEC CHC C4B C3B 128.949 3.00 -HEC NB C4B C3B 109.294 2.29 -HEC C2B CMB HMB1 109.572 1.50 -HEC C2B CMB HMB2 109.572 1.50 -HEC C2B CMB HMB3 109.572 1.50 -HEC HMB1 CMB HMB2 109.322 1.87 -HEC HMB1 CMB HMB3 109.322 1.87 -HEC HMB2 CMB HMB3 109.322 1.87 -HEC C3B CAB CBB 121.447 3.00 -HEC C3B CAB HAB 119.353 3.00 -HEC CBB CAB HAB 119.200 3.00 -HEC CAB CBB HBB1 106.817 3.00 -HEC CAB CBB HBB2 106.817 3.00 -HEC CAB CBB HBB3 106.817 3.00 -HEC HBB1 CBB HBB2 111.860 1.50 -HEC HBB1 CBB HBB3 111.860 1.50 -HEC HBB2 CBB HBB3 111.860 1.50 -HEC C1C NC C4C 105.796 3.00 -HEC CHC C1C NC 122.477 3.00 -HEC CHC C1C C2C 128.232 3.00 -HEC NC C1C C2C 109.291 1.50 -HEC C1C C2C C3C 108.186 3.00 -HEC C1C C2C CMC 126.778 1.50 -HEC C3C C2C CMC 125.036 3.00 -HEC C2C C3C C4C 107.432 3.00 -HEC C2C C3C CAC 127.074 3.00 -HEC C4C C3C CAC 125.494 3.00 -HEC CHD C4C NC 121.757 3.00 -HEC CHD C4C C3C 128.949 3.00 -HEC NC C4C C3C 109.294 2.29 -HEC C2C CMC HMC1 109.572 1.50 -HEC C2C CMC HMC2 109.572 1.50 -HEC C2C CMC HMC3 109.572 1.50 -HEC HMC1 CMC HMC2 109.322 1.87 -HEC HMC1 CMC HMC3 109.322 1.87 -HEC HMC2 CMC HMC3 109.322 1.87 -HEC C3C CAC CBC 121.447 3.00 -HEC C3C CAC HAC 119.353 3.00 -HEC CBC CAC HAC 119.200 3.00 -HEC CAC CBC HBC1 106.817 3.00 -HEC CAC CBC HBC2 106.817 3.00 -HEC CAC CBC HBC3 106.817 3.00 -HEC HBC1 CBC HBC2 111.860 1.50 -HEC HBC1 CBC HBC3 111.860 1.50 -HEC HBC2 CBC HBC3 111.860 1.50 -HEC C1D ND C4D 105.249 3.00 -HEC CHD C1D ND 122.751 3.00 -HEC CHD C1D C2D 128.506 3.00 -HEC ND C1D C2D 108.743 1.50 -HEC C1D C2D C3D 108.632 3.00 -HEC C1D C2D CMD 126.624 1.50 -HEC C3D C2D CMD 124.744 3.00 -HEC C2D C3D C4D 108.632 3.00 -HEC C2D C3D CAD 125.990 1.50 -HEC C4D C3D CAD 125.377 3.00 -HEC CHA C4D ND 122.751 3.00 -HEC CHA C4D C3D 128.506 3.00 -HEC ND C4D C3D 108.743 1.50 -HEC C2D CMD HMD1 109.572 1.50 -HEC C2D CMD HMD2 109.572 1.50 -HEC C2D CMD HMD3 109.572 1.50 -HEC HMD1 CMD HMD2 109.322 1.87 -HEC HMD1 CMD HMD3 109.322 1.87 -HEC HMD2 CMD HMD3 109.322 1.87 -HEC C3D CAD CBD 113.932 3.00 -HEC C3D CAD HAD1 109.001 1.50 -HEC C3D CAD HAD2 109.001 1.50 -HEC CBD CAD HAD1 108.631 1.50 -HEC CBD CAD HAD2 108.631 1.50 -HEC HAD1 CAD HAD2 107.419 2.31 -HEC CAD CBD CGD 114.716 3.00 -HEC CAD CBD HBD1 108.790 1.50 -HEC CAD CBD HBD2 108.790 1.50 -HEC CGD CBD HBD1 108.586 1.50 -HEC CGD CBD HBD2 108.586 1.50 -HEC HBD1 CBD HBD2 107.505 1.50 -HEC CBD CGD O1D 117.968 3.00 -HEC CBD CGD O2D 117.968 3.00 -HEC O1D CGD O2D 124.063 1.82 -HEC NA FE NB 90.0 5.0 -HEC NA FE NC 180.0 5.0 -HEC NA FE ND 90.0 5.0 -HEC NB FE NC 90.0 5.0 -HEC NB FE ND 180.0 5.0 -HEC NC FE ND 90.0 5.0 +HEC FE NA C1A 127.3755 5.0 +HEC FE NA C4A 127.3755 5.0 +HEC FE NB C1B 127.1020 5.0 +HEC FE NB C4B 127.1020 5.0 +HEC FE NC C1C 127.1020 5.0 +HEC FE NC C4C 127.1020 5.0 +HEC FE ND C1D 127.3755 5.0 +HEC FE ND C4D 127.3755 5.0 +HEC C1A CHA C4D 124.237 3.00 +HEC C1A CHA HHA 117.882 3.00 +HEC C4D CHA HHA 117.882 3.00 +HEC C4A CHB C1B 124.237 3.00 +HEC C4A CHB HHB 117.882 3.00 +HEC C1B CHB HHB 117.882 3.00 +HEC C4B CHC C1C 124.237 3.00 +HEC C4B CHC HHC 117.882 3.00 +HEC C1C CHC HHC 117.882 3.00 +HEC C4C CHD C1D 124.237 3.00 +HEC C4C CHD HHD 117.882 3.00 +HEC C1D CHD HHD 117.882 3.00 +HEC CHA C1A C2A 128.506 3.00 +HEC CHA C1A NA 122.751 3.00 +HEC C2A C1A NA 108.743 1.50 +HEC C1A C2A C3A 108.632 3.00 +HEC C1A C2A CAA 125.377 3.00 +HEC C3A C2A CAA 125.990 1.50 +HEC C2A C3A C4A 108.632 3.00 +HEC C2A C3A CMA 124.744 3.00 +HEC C4A C3A CMA 126.624 1.50 +HEC CHB C4A C3A 128.506 3.00 +HEC CHB C4A NA 122.751 3.00 +HEC C3A C4A NA 108.743 1.50 +HEC C3A CMA HMA 109.572 1.50 +HEC C3A CMA HMAA 109.572 1.50 +HEC C3A CMA HMAB 109.572 1.50 +HEC HMA CMA HMAA 109.322 1.87 +HEC HMA CMA HMAB 109.322 1.87 +HEC HMAA CMA HMAB 109.322 1.87 +HEC C2A CAA CBA 113.932 3.00 +HEC C2A CAA HAA 109.001 1.50 +HEC C2A CAA HAAA 109.001 1.50 +HEC CBA CAA HAA 108.631 1.50 +HEC CBA CAA HAAA 108.631 1.50 +HEC HAA CAA HAAA 107.419 2.31 +HEC CAA CBA CGA 114.716 3.00 +HEC CAA CBA HBA 108.790 1.50 +HEC CAA CBA HBAA 108.790 1.50 +HEC CGA CBA HBA 108.586 1.50 +HEC CGA CBA HBAA 108.586 1.50 +HEC HBA CBA HBAA 107.505 1.50 +HEC CBA CGA O1A 117.968 3.00 +HEC CBA CGA O2A 117.968 3.00 +HEC O1A CGA O2A 124.063 1.82 +HEC CHB C1B C2B 128.232 3.00 +HEC CHB C1B NB 122.477 3.00 +HEC C2B C1B NB 109.291 1.50 +HEC C1B C2B C3B 108.186 3.00 +HEC C1B C2B CMB 126.778 1.50 +HEC C3B C2B CMB 125.036 3.00 +HEC C2B C3B C4B 107.432 3.00 +HEC C2B C3B CAB 125.770 3.00 +HEC C4B C3B CAB 126.798 3.00 +HEC CHC C4B C3B 128.949 3.00 +HEC CHC C4B NB 121.757 3.00 +HEC C3B C4B NB 109.294 2.29 +HEC C2B CMB HMB 109.572 1.50 +HEC C2B CMB HMBA 109.572 1.50 +HEC C2B CMB HMBB 109.572 1.50 +HEC HMB CMB HMBA 109.322 1.87 +HEC HMB CMB HMBB 109.322 1.87 +HEC HMBA CMB HMBB 109.322 1.87 +HEC C3B CAB CBB 127.109 3.00 +HEC C3B CAB HAB 116.019 1.61 +HEC CBB CAB HAB 116.872 2.59 +HEC CAB CBB HBB 119.970 1.50 +HEC CAB CBB HBBA 119.970 1.50 +HEC HBB CBB HBBA 120.061 1.50 +HEC CHC C1C C2C 128.232 3.00 +HEC CHC C1C NC 122.477 3.00 +HEC C2C C1C NC 109.291 1.50 +HEC C1C C2C C3C 108.186 3.00 +HEC C1C C2C CMC 126.778 1.50 +HEC C3C C2C CMC 125.036 3.00 +HEC C2C C3C C4C 107.432 3.00 +HEC C2C C3C CAC 125.770 3.00 +HEC C4C C3C CAC 126.798 3.00 +HEC CHD C4C C3C 128.949 3.00 +HEC CHD C4C NC 121.757 3.00 +HEC C3C C4C NC 109.294 2.29 +HEC C2C CMC HMC 109.572 1.50 +HEC C2C CMC HMCA 109.572 1.50 +HEC C2C CMC HMCB 109.572 1.50 +HEC HMC CMC HMCA 109.322 1.87 +HEC HMC CMC HMCB 109.322 1.87 +HEC HMCA CMC HMCB 109.322 1.87 +HEC C3C CAC CBC 127.109 3.00 +HEC C3C CAC HAC 116.019 1.61 +HEC CBC CAC HAC 116.872 2.59 +HEC CAC CBC HBC 119.970 1.50 +HEC CAC CBC HBCA 119.970 1.50 +HEC HBC CBC HBCA 120.061 1.50 +HEC CHD C1D C2D 128.506 3.00 +HEC CHD C1D ND 122.751 3.00 +HEC C2D C1D ND 108.743 1.50 +HEC C1D C2D C3D 108.632 3.00 +HEC C1D C2D CMD 126.624 1.50 +HEC C3D C2D CMD 124.744 3.00 +HEC C2D C3D C4D 108.632 3.00 +HEC C2D C3D CAD 125.990 1.50 +HEC C4D C3D CAD 125.377 3.00 +HEC CHA C4D C3D 128.506 3.00 +HEC CHA C4D ND 122.751 3.00 +HEC C3D C4D ND 108.743 1.50 +HEC C2D CMD HMD 109.572 1.50 +HEC C2D CMD HMDA 109.572 1.50 +HEC C2D CMD HMDB 109.572 1.50 +HEC HMD CMD HMDA 109.322 1.87 +HEC HMD CMD HMDB 109.322 1.87 +HEC HMDA CMD HMDB 109.322 1.87 +HEC C3D CAD CBD 113.932 3.00 +HEC C3D CAD HAD 109.001 1.50 +HEC C3D CAD HADA 109.001 1.50 +HEC CBD CAD HAD 108.631 1.50 +HEC CBD CAD HADA 108.631 1.50 +HEC HAD CAD HADA 107.419 2.31 +HEC CAD CBD CGD 114.716 3.00 +HEC CAD CBD HBD 108.790 1.50 +HEC CAD CBD HBDA 108.790 1.50 +HEC CGD CBD HBD 108.586 1.50 +HEC CGD CBD HBDA 108.586 1.50 +HEC HBD CBD HBDA 107.505 1.50 +HEC CBD CGD O1D 117.968 3.00 +HEC CBD CGD O2D 117.968 3.00 +HEC O1D CGD O2D 124.063 1.82 +HEC C1A NA C4A 105.249 3.00 +HEC C1B NB C4B 105.796 3.00 +HEC C1C NC C4C 105.796 3.00 +HEC C1D ND C4D 105.249 3.00 +HEC NA FE ND 90.0 5.0 +HEC NA FE NB 90.0 5.0 +HEC NA FE NC 180.0 5.0 +HEC ND FE NB 180.0 5.0 +HEC ND FE NC 90.0 5.0 +HEC NB FE NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -519,184 +515,164 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEC sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HEC sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HEC sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HEC sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HEC sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HEC sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HEC const_15 C2B C1B NB C4B 0.000 0.0 1 -HEC const_91 C3B C4B NB C1B 0.000 0.0 1 -HEC const_17 NB C1B C2B C3B 0.000 0.0 1 -HEC const_20 CHB C1B C2B CMB 0.000 0.0 1 -HEC const_21 C1B C2B C3B C4B 0.000 0.0 1 -HEC const_24 CMB C2B C3B CAB 0.000 0.0 1 -HEC sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -HEC const_25 C2B C3B C4B NB 0.000 0.0 1 -HEC const_28 CAB C3B C4B CHC 0.000 0.0 1 -HEC sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -HEC sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -HEC sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HEC sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HEC sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HEC sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HEC sp2_sp3_25 C3B CAB CBB HBB1 0.000 20.0 6 -HEC const_29 C2C C1C NC C4C 0.000 0.0 1 -HEC const_97 C3C C4C NC C1C 0.000 0.0 1 -HEC const_31 NC C1C C2C C3C 0.000 0.0 1 -HEC const_34 CHC C1C C2C CMC 0.000 0.0 1 -HEC const_35 C1C C2C C3C C4C 0.000 0.0 1 -HEC const_38 CMC C2C C3C CAC 0.000 0.0 1 -HEC sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 -HEC const_39 C2C C3C C4C NC 0.000 0.0 1 -HEC const_42 CAC C3C C4C CHD 0.000 0.0 1 -HEC sp2_sp2_99 C2C C3C CAC CBC 180.000 5.0 2 -HEC sp2_sp2_102 C4C C3C CAC HAC 180.000 5.0 2 -HEC sp2_sp3_37 C3C CAC CBC HBC1 0.000 20.0 6 -HEC sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HEC sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HEC sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HEC sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HEC const_43 C2D C1D ND C4D 0.000 0.0 1 -HEC const_103 C3D C4D ND C1D 0.000 0.0 1 -HEC const_45 ND C1D C2D C3D 0.000 0.0 1 -HEC const_48 CHD C1D C2D CMD 0.000 0.0 1 -HEC const_49 C1D C2D C3D C4D 0.000 0.0 1 -HEC const_52 CMD C2D C3D CAD 0.000 0.0 1 -HEC sp2_sp3_43 C1D C2D CMD HMD1 150.000 20.0 6 -HEC const_53 C2D C3D C4D ND 0.000 0.0 1 -HEC const_56 CAD C3D C4D CHA 0.000 0.0 1 -HEC sp2_sp3_50 C2D C3D CAD CBD -90.000 20.0 6 -HEC sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HEC sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 -HEC sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HEC sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HEC sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HEC sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HEC const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HEC const_89 C3A C4A NA C1A 0.000 0.0 1 -HEC const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HEC const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HEC sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HEC const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HEC const_10 CAA C2A C3A CMA 0.000 0.0 1 -HEC const_11 C2A C3A C4A NA 0.000 0.0 1 -HEC const_14 CMA C3A C4A CHB 0.000 0.0 1 -HEC sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +HEC sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +HEC sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +HEC sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEC const_0 CHB C1B C2B CMB 0.000 0.0 1 +HEC const_1 CHB C1B NB C4B 180.000 0.0 1 +HEC const_2 CMB C2B C3B CAB 0.000 0.0 1 +HEC sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +HEC const_3 CAB C3B C4B CHC 0.000 0.0 1 +HEC sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HEC const_4 CHC C4B NB C1B 180.000 0.0 1 +HEC sp2_sp2_4 C3B CAB CBB HBB 180.000 5.0 2 +HEC sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +HEC sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +HEC const_5 CHC C1C C2C CMC 0.000 0.0 1 +HEC const_6 CHC C1C NC C4C 180.000 0.0 1 +HEC const_7 CMC C2C C3C CAC 0.000 0.0 1 +HEC sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +HEC const_8 CAC C3C C4C CHD 0.000 0.0 1 +HEC sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HEC const_9 CHD C4C NC C1C 180.000 0.0 1 +HEC sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 +HEC const_10 CHD C1D C2D CMD 0.000 0.0 1 +HEC const_11 CHD C1D ND C4D 180.000 0.0 1 +HEC const_12 CMD C2D C3D CAD 0.000 0.0 1 +HEC sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +HEC sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +HEC sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +HEC const_13 CAD C3D C4D CHA 0.000 0.0 1 +HEC sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HEC const_14 CHA C4D ND C1D 180.000 0.0 1 +HEC sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HEC sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HEC sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +HEC sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +HEC const_15 CHA C1A NA C4A 180.000 0.0 1 +HEC const_16 CHA C1A C2A CAA 0.000 0.0 1 +HEC const_17 CAA C2A C3A CMA 0.000 0.0 1 +HEC sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HEC const_18 CMA C3A C4A CHB 0.000 0.0 1 +HEC sp2_sp3_8 C2A C3A CMA HMA 150.000 20.0 6 +HEC const_19 CHB C4A NA C1A 180.000 0.0 1 +HEC sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HEC plan-1 C1B 0.020 -HEC plan-1 C2B 0.020 -HEC plan-1 C3B 0.020 -HEC plan-1 C4B 0.020 -HEC plan-1 CAB 0.020 -HEC plan-1 CHB 0.020 -HEC plan-1 CHC 0.020 -HEC plan-1 CMB 0.020 -HEC plan-1 NB 0.020 -HEC plan-2 C1C 0.020 -HEC plan-2 C2C 0.020 -HEC plan-2 C3C 0.020 -HEC plan-2 C4C 0.020 -HEC plan-2 CAC 0.020 -HEC plan-2 CHC 0.020 -HEC plan-2 CHD 0.020 -HEC plan-2 CMC 0.020 -HEC plan-2 NC 0.020 -HEC plan-3 C1D 0.020 -HEC plan-3 C2D 0.020 -HEC plan-3 C3D 0.020 -HEC plan-3 C4D 0.020 -HEC plan-3 CAD 0.020 -HEC plan-3 CHA 0.020 -HEC plan-3 CHD 0.020 -HEC plan-3 CMD 0.020 -HEC plan-3 ND 0.020 -HEC plan-4 C1A 0.020 -HEC plan-4 C2A 0.020 -HEC plan-4 C3A 0.020 -HEC plan-4 C4A 0.020 -HEC plan-4 CAA 0.020 -HEC plan-4 CHA 0.020 -HEC plan-4 CHB 0.020 -HEC plan-4 CMA 0.020 -HEC plan-4 NA 0.020 -HEC plan-5 C1A 0.020 -HEC plan-5 C4D 0.020 -HEC plan-5 CHA 0.020 -HEC plan-5 HHA 0.020 -HEC plan-6 C1B 0.020 -HEC plan-6 C4A 0.020 -HEC plan-6 CHB 0.020 -HEC plan-6 HHB 0.020 -HEC plan-7 C1C 0.020 -HEC plan-7 C4B 0.020 -HEC plan-7 CHC 0.020 -HEC plan-7 HHC 0.020 -HEC plan-8 C1D 0.020 -HEC plan-8 C4C 0.020 -HEC plan-8 CHD 0.020 -HEC plan-8 HHD 0.020 -HEC plan-9 CBA 0.020 -HEC plan-9 CGA 0.020 -HEC plan-9 O1A 0.020 -HEC plan-9 O2A 0.020 -HEC plan-10 C3B 0.020 -HEC plan-10 CAB 0.020 -HEC plan-10 CBB 0.020 -HEC plan-10 HAB 0.020 -HEC plan-11 C3C 0.020 -HEC plan-11 CAC 0.020 -HEC plan-11 CBC 0.020 -HEC plan-11 HAC 0.020 -HEC plan-12 CBD 0.020 -HEC plan-12 CGD 0.020 -HEC plan-12 O1D 0.020 -HEC plan-12 O2D 0.020 +HEC plan-1 C1B 0.020 +HEC plan-1 C2B 0.020 +HEC plan-1 C3B 0.020 +HEC plan-1 C4B 0.020 +HEC plan-1 CAB 0.020 +HEC plan-1 CHB 0.020 +HEC plan-1 CHC 0.020 +HEC plan-1 CMB 0.020 +HEC plan-1 NB 0.020 +HEC plan-2 C1C 0.020 +HEC plan-2 C2C 0.020 +HEC plan-2 C3C 0.020 +HEC plan-2 C4C 0.020 +HEC plan-2 CAC 0.020 +HEC plan-2 CHC 0.020 +HEC plan-2 CHD 0.020 +HEC plan-2 CMC 0.020 +HEC plan-2 NC 0.020 +HEC plan-3 C1D 0.020 +HEC plan-3 C2D 0.020 +HEC plan-3 C3D 0.020 +HEC plan-3 C4D 0.020 +HEC plan-3 CAD 0.020 +HEC plan-3 CHA 0.020 +HEC plan-3 CHD 0.020 +HEC plan-3 CMD 0.020 +HEC plan-3 ND 0.020 +HEC plan-4 C1A 0.020 +HEC plan-4 C2A 0.020 +HEC plan-4 C3A 0.020 +HEC plan-4 C4A 0.020 +HEC plan-4 CAA 0.020 +HEC plan-4 CHA 0.020 +HEC plan-4 CHB 0.020 +HEC plan-4 CMA 0.020 +HEC plan-4 NA 0.020 +HEC plan-5 C1A 0.020 +HEC plan-5 C4D 0.020 +HEC plan-5 CHA 0.020 +HEC plan-5 HHA 0.020 +HEC plan-6 C1B 0.020 +HEC plan-6 C4A 0.020 +HEC plan-6 CHB 0.020 +HEC plan-6 HHB 0.020 +HEC plan-7 C1C 0.020 +HEC plan-7 C4B 0.020 +HEC plan-7 CHC 0.020 +HEC plan-7 HHC 0.020 +HEC plan-8 C1D 0.020 +HEC plan-8 C4C 0.020 +HEC plan-8 CHD 0.020 +HEC plan-8 HHD 0.020 +HEC plan-9 CBA 0.020 +HEC plan-9 CGA 0.020 +HEC plan-9 O1A 0.020 +HEC plan-9 O2A 0.020 +HEC plan-10 C3B 0.020 +HEC plan-10 CAB 0.020 +HEC plan-10 CBB 0.020 +HEC plan-10 HAB 0.020 +HEC plan-11 CAB 0.020 +HEC plan-11 CBB 0.020 +HEC plan-11 HBB 0.020 +HEC plan-11 HBBA 0.020 +HEC plan-12 C3C 0.020 +HEC plan-12 CAC 0.020 +HEC plan-12 CBC 0.020 +HEC plan-12 HAC 0.020 +HEC plan-13 CAC 0.020 +HEC plan-13 CBC 0.020 +HEC plan-13 HBC 0.020 +HEC plan-13 HBCA 0.020 +HEC plan-14 CBD 0.020 +HEC plan-14 CGD 0.020 +HEC plan-14 O1D 0.020 +HEC plan-14 O2D 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -HEC ring-1 NB YES HEC ring-1 C1B YES HEC ring-1 C2B YES HEC ring-1 C3B YES HEC ring-1 C4B YES -HEC ring-2 NC YES +HEC ring-1 NB YES HEC ring-2 C1C YES HEC ring-2 C2C YES HEC ring-2 C3C YES HEC ring-2 C4C YES -HEC ring-3 ND YES +HEC ring-2 NC YES HEC ring-3 C1D YES HEC ring-3 C2D YES HEC ring-3 C3D YES HEC ring-3 C4D YES -HEC ring-4 NA YES +HEC ring-3 ND YES HEC ring-4 C1A YES HEC ring-4 C2A YES HEC ring-4 C3A YES HEC ring-4 C4A YES +HEC ring-4 NA YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEC acedrg 290 "dictionary generator" -HEC acedrg_database 12 "data source" -HEC rdkit 2019.09.1 "Chemoinformatics tool" -HEC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HEC servalcat 0.4.62 'optimization tool' +HEC acedrg 301 'dictionary generator' +HEC 'acedrg_database' 12 'data source' +HEC rdkit 2023.03.3 'Chemoinformatics tool' +HEC servalcat 0.4.83 'optimization tool' +HEC metalCoord 0.1.44 'metal coordination analysis' diff --git a/h/HEM.cif b/h/HEM.cif index 3141b613ae..dc52b7e190 100644 --- a/h/HEM.cif +++ b/h/HEM.cif @@ -21,79 +21,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEM FE FE FE FE 2.00 2.157 -20.782 36.727 -HEM CHA CHA C C1 0 2.477 -19.463 39.805 -HEM CHB CHB C C1 0 3.644 -18.071 35.350 -HEM CHC CHC C C1 0 0.993 -21.773 33.719 -HEM CHD CHD C C1 0 1.583 -23.857 38.045 -HEM C1A C1A C CR5 0 2.959 -18.640 38.772 -HEM C2A C2A C CR5 0 3.537 -17.388 38.873 -HEM C3A C3A C CR5 0 3.878 -16.997 37.607 -HEM C4A C4A C CR5 0 3.525 -18.014 36.752 -HEM CMA CMA C CH3 0 4.526 -15.685 37.243 -HEM CAA CAA C CH2 0 3.748 -16.604 40.143 -HEM CBA CBA C CH2 0 5.079 -16.884 40.835 -HEM CGA CGA C C 0 5.334 -16.044 42.083 -HEM O1A O1A O O 0 5.836 -14.910 41.934 -HEM O2A O2A O OC -1 5.026 -16.533 43.191 -HEM C1B C1B C CR5 0 2.972 -18.898 34.431 -HEM C2B C2B C CR5 0 2.824 -18.704 33.058 -HEM C3B C3B C CR5 0 2.022 -19.769 32.559 -HEM C4B C4B C CR5 0 1.743 -20.570 33.666 -HEM CMB CMB C CH3 0 3.399 -17.569 32.256 -HEM CAB CAB C C1 0 1.594 -20.086 31.168 -HEM CBB CBB C C2 0 1.413 -19.355 30.091 -HEM C1C C1C C CR5 0 0.957 -22.769 34.712 -HEM C2C C2C C CR5 0 0.544 -24.090 34.574 -HEM C3C C3C C CR5 0 0.687 -24.725 35.833 -HEM C4C C4C C CR5 0 1.259 -23.765 36.668 -HEM CMC CMC C CH3 0 -0.003 -24.741 33.332 -HEM CAC CAC C C1 0 0.362 -26.155 36.077 -HEM CBC CBC C C2 0 0.838 -27.039 36.922 -HEM C1D C1D C CR5 0 1.815 -22.847 38.998 -HEM C2D C2D C CR5 0 1.816 -22.942 40.371 -HEM C3D C3D C CR5 0 2.065 -21.693 40.870 -HEM C4D C4D C CR5 0 2.192 -20.840 39.790 -HEM CMD CMD C CH3 0 1.587 -24.176 41.205 -HEM CAD CAD C CH2 0 2.164 -21.312 42.326 -HEM CBD CBD C CH2 0 0.839 -20.893 42.959 -HEM CGD CGD C C 0 0.932 -20.522 44.436 -HEM O1D O1D O O 0 1.287 -19.360 44.727 -HEM O2D O2D O OC -1 0.648 -21.398 45.279 -HEM NA NA N NRD5 -1 2.957 -19.015 37.471 -HEM NB NB N NRD5 0 2.312 -20.017 34.806 -HEM NC NC N NRD5 -1 1.395 -22.566 35.976 -HEM ND ND N NRD5 0 2.047 -21.556 38.648 -HEM HHA HHA H H 0 2.420 -19.052 40.656 -HEM HHB HHB H H 0 4.179 -17.393 34.965 -HEM HHC HHC H H 0 0.526 -21.982 32.924 -HEM HHD HHD H H 0 1.549 -24.734 38.392 -HEM HMA HMA H H 0 4.934 -15.745 36.366 -HEM HMAA HMAA H H 0 5.215 -15.466 37.890 -HEM HMAB HMAB H H 0 3.856 -14.982 37.238 -HEM HAA HAA H H 0 3.021 -16.803 40.773 -HEM HAAA HAAA H H 0 3.688 -15.642 39.953 -HEM HBA HBA H H 0 5.809 -16.722 40.194 -HEM HBAA HBAA H H 0 5.112 -17.836 41.086 -HEM HMB HMB H H 0 3.547 -17.855 31.341 -HEM HMBA HMBA H H 0 4.247 -17.290 32.636 -HEM HMBB HMBB H H 0 2.781 -16.819 32.263 -HEM HAB HAB H H 0 1.330 -20.981 31.025 -HEM HBB HBB H H 0 1.118 -19.762 29.293 -HEM HBBA HBBA H H 0 1.586 -18.429 30.108 -HEM HMC HMC H H 0 0.273 -25.671 33.296 -HEM HMCA HMCA H H 0 0.333 -24.287 32.543 -HEM HMCB HMCB H H 0 -0.973 -24.694 33.341 -HEM HAC HAC H H 0 -0.255 -26.540 35.475 -HEM HBC HBC H H 0 0.501 -27.920 36.918 -HEM HBCA HBCA H H 0 1.508 -26.796 37.538 -HEM HMD HMD H H 0 2.271 -24.243 41.890 -HEM HMDA HMDA H H 0 1.624 -24.970 40.650 -HEM HMDB HMDB H H 0 0.715 -24.123 41.629 -HEM HAD HAD H H 0 2.803 -20.572 42.424 -HEM HADA HADA H H 0 2.535 -22.061 42.841 -HEM HBD HBD H H 0 0.194 -21.631 42.861 -HEM HBDA HBDA H H 0 0.482 -20.120 42.463 +HEM FE FE FE FE 2.00 2.075 -20.802 36.706 +HEM CHA CHA C C1 0 2.741 -19.609 39.836 +HEM CHB CHB C C1 0 3.262 -17.892 35.359 +HEM CHC CHC C C1 0 1.474 -22.025 33.574 +HEM CHD CHD C C1 0 0.861 -23.692 38.079 +HEM C1A C1A C CR5 0 3.066 -18.726 38.793 +HEM C2A C2A C CR5 0 3.607 -17.459 38.901 +HEM C3A C3A C CR5 0 3.760 -16.975 37.630 +HEM C4A C4A C CR5 0 3.310 -17.945 36.764 +HEM CMA CMA C CH3 0 4.319 -15.623 37.265 +HEM CAA CAA C CH2 0 3.968 -16.749 40.181 +HEM CBA CBA C CH2 0 5.371 -17.059 40.693 +HEM CGA CGA C C 0 5.715 -16.411 42.032 +HEM O1A O1A O O 0 6.359 -15.341 42.017 +HEM O2A O2A O OC -1 5.334 -16.984 43.074 +HEM C1B C1B C CR5 0 2.854 -18.848 34.410 +HEM C2B C2B C CR5 0 2.887 -18.729 33.020 +HEM C3B C3B C CR5 0 2.387 -19.941 32.470 +HEM C4B C4B C CR5 0 2.043 -20.725 33.573 +HEM CMB CMB C CH3 0 3.406 -17.552 32.239 +HEM CAB CAB C C1 0 2.186 -20.353 31.047 +HEM CBB CBB C C2 0 2.181 -19.723 29.892 +HEM C1C C1C C CR5 0 1.121 -22.903 34.617 +HEM C2C C2C C CR5 0 0.562 -24.175 34.498 +HEM C3C C3C C CR5 0 0.377 -24.700 35.802 +HEM C4C C4C C CR5 0 0.831 -23.698 36.663 +HEM CMC CMC C CH3 0 0.216 -24.899 33.223 +HEM CAC CAC C C1 0 -0.218 -26.046 36.070 +HEM CBC CBC C C2 0 -0.375 -26.785 37.145 +HEM C1D C1D C CR5 0 1.335 -22.755 39.015 +HEM C2D C2D C CR5 0 1.364 -22.872 40.387 +HEM C3D C3D C CR5 0 1.898 -21.716 40.886 +HEM C4D C4D C CR5 0 2.183 -20.899 39.808 +HEM CMD CMD C CH3 0 0.899 -24.046 41.212 +HEM CAD CAD C CH2 0 2.120 -21.381 42.340 +HEM CBD CBD C CH2 0 0.950 -20.646 42.988 +HEM CGD CGD C C 0 1.230 -20.116 44.391 +HEM O1D O1D O O 0 1.827 -19.024 44.496 +HEM O2D O2D O OC -1 0.848 -20.801 45.363 +HEM NA NA N NRD5 -1 2.883 -19.017 37.481 +HEM NB NB N NRD5 0 2.333 -20.050 34.752 +HEM NC NC N NRD5 -1 1.284 -22.606 35.928 +HEM ND ND N NRD5 0 1.835 -21.542 38.664 +HEM HHA HHA H H 0 2.929 -19.279 40.702 +HEM HHB HHB H H 0 3.525 -17.062 34.991 +HEM HHC HHC H H 0 1.279 -22.353 32.709 +HEM HHD HHD H H 0 0.449 -24.448 38.463 +HEM HMA HMA H H 0 4.728 -15.659 36.386 +HEM HMAA HMAA H H 0 4.994 -15.356 37.908 +HEM HMAB HMAB H H 0 3.603 -14.967 37.259 +HEM HAA HAA H H 0 3.320 -16.989 40.880 +HEM HAAA HAAA H H 0 3.886 -15.778 40.058 +HEM HBA HBA H H 0 6.027 -16.758 40.022 +HEM HBAA HBAA H H 0 5.467 -18.035 40.783 +HEM HMB HMB H H 0 3.797 -17.859 31.406 +HEM HMBA HMBA H H 0 4.089 -17.087 32.748 +HEM HMBB HMBB H H 0 2.676 -16.942 32.046 +HEM HAB HAB H H 0 2.059 -21.279 30.916 +HEM HBB HBB H H 0 2.069 -20.213 29.094 +HEM HBBA HBBA H H 0 2.257 -18.785 29.858 +HEM HMC HMC H H 0 0.441 -25.839 33.305 +HEM HMCA HMCA H H 0 0.714 -24.528 32.479 +HEM HMCB HMCB H H 0 -0.735 -24.811 33.048 +HEM HAC HAC H H 0 -0.590 -26.479 35.318 +HEM HBC HBC H H 0 -0.819 -27.615 37.081 +HEM HBCA HBCA H H 0 -0.028 -26.504 37.974 +HEM HMD HMD H H 0 1.520 -24.208 41.940 +HEM HMDA HMDA H H 0 0.854 -24.845 40.665 +HEM HMDB HMDB H H 0 0.019 -23.859 41.577 +HEM HAD HAD H H 0 2.925 -20.826 42.428 +HEM HADA HADA H H 0 2.298 -22.200 42.850 +HEM HBD HBD H H 0 0.178 -21.257 43.032 +HEM HBDA HBDA H H 0 0.694 -19.888 42.412 loop_ _chem_comp_tree.comp_id @@ -358,142 +358,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEM C1A CHA C4D 124.237 3.00 -HEM C1A CHA HHA 117.882 3.00 -HEM C4D CHA HHA 117.882 3.00 -HEM C4A CHB C1B 124.237 3.00 -HEM C4A CHB HHB 117.882 3.00 -HEM C1B CHB HHB 117.882 3.00 -HEM C4B CHC C1C 124.237 3.00 -HEM C4B CHC HHC 117.882 3.00 -HEM C1C CHC HHC 117.882 3.00 -HEM C4C CHD C1D 124.237 3.00 -HEM C4C CHD HHD 117.882 3.00 -HEM C1D CHD HHD 117.882 3.00 -HEM CHA C1A C2A 128.506 3.00 -HEM CHA C1A NA 122.751 3.00 -HEM C2A C1A NA 108.743 1.50 -HEM C1A C2A C3A 108.632 3.00 -HEM C1A C2A CAA 125.377 3.00 -HEM C3A C2A CAA 125.990 1.50 -HEM C2A C3A C4A 108.632 3.00 -HEM C2A C3A CMA 124.744 3.00 -HEM C4A C3A CMA 126.624 1.50 -HEM CHB C4A C3A 128.506 3.00 -HEM CHB C4A NA 122.751 3.00 -HEM C3A C4A NA 108.743 1.50 -HEM C3A CMA HMA 109.572 1.50 -HEM C3A CMA HMAA 109.572 1.50 -HEM C3A CMA HMAB 109.572 1.50 -HEM HMA CMA HMAA 109.322 1.87 -HEM HMA CMA HMAB 109.322 1.87 -HEM HMAA CMA HMAB 109.322 1.87 -HEM C2A CAA CBA 113.932 3.00 -HEM C2A CAA HAA 109.001 1.50 -HEM C2A CAA HAAA 109.001 1.50 -HEM CBA CAA HAA 108.631 1.50 -HEM CBA CAA HAAA 108.631 1.50 -HEM HAA CAA HAAA 107.419 2.31 -HEM CAA CBA CGA 114.716 3.00 -HEM CAA CBA HBA 108.790 1.50 -HEM CAA CBA HBAA 108.790 1.50 -HEM CGA CBA HBA 108.586 1.50 -HEM CGA CBA HBAA 108.586 1.50 -HEM HBA CBA HBAA 107.505 1.50 -HEM CBA CGA O1A 117.968 3.00 -HEM CBA CGA O2A 117.968 3.00 -HEM O1A CGA O2A 124.063 1.82 -HEM CHB C1B C2B 128.232 3.00 -HEM CHB C1B NB 122.477 3.00 -HEM C2B C1B NB 109.291 1.50 -HEM C1B C2B C3B 108.186 3.00 -HEM C1B C2B CMB 126.778 1.50 -HEM C3B C2B CMB 125.036 3.00 -HEM C2B C3B C4B 107.432 3.00 -HEM C2B C3B CAB 125.770 3.00 -HEM C4B C3B CAB 126.798 3.00 -HEM CHC C4B C3B 128.949 3.00 -HEM CHC C4B NB 121.757 3.00 -HEM C3B C4B NB 109.294 2.29 -HEM C2B CMB HMB 109.572 1.50 -HEM C2B CMB HMBA 109.572 1.50 -HEM C2B CMB HMBB 109.572 1.50 -HEM HMB CMB HMBA 109.322 1.87 -HEM HMB CMB HMBB 109.322 1.87 -HEM HMBA CMB HMBB 109.322 1.87 -HEM C3B CAB CBB 127.109 3.00 -HEM C3B CAB HAB 116.019 1.61 -HEM CBB CAB HAB 116.872 2.59 -HEM CAB CBB HBB 119.970 1.50 -HEM CAB CBB HBBA 119.970 1.50 -HEM HBB CBB HBBA 120.061 1.50 -HEM CHC C1C C2C 128.232 3.00 -HEM CHC C1C NC 122.477 3.00 -HEM C2C C1C NC 109.291 1.50 -HEM C1C C2C C3C 108.186 3.00 -HEM C1C C2C CMC 126.778 1.50 -HEM C3C C2C CMC 125.036 3.00 -HEM C2C C3C C4C 107.432 3.00 -HEM C2C C3C CAC 125.770 3.00 -HEM C4C C3C CAC 126.798 3.00 -HEM CHD C4C C3C 128.949 3.00 -HEM CHD C4C NC 121.757 3.00 -HEM C3C C4C NC 109.294 2.29 -HEM C2C CMC HMC 109.572 1.50 -HEM C2C CMC HMCA 109.572 1.50 -HEM C2C CMC HMCB 109.572 1.50 -HEM HMC CMC HMCA 109.322 1.87 -HEM HMC CMC HMCB 109.322 1.87 -HEM HMCA CMC HMCB 109.322 1.87 -HEM C3C CAC CBC 127.109 3.00 -HEM C3C CAC HAC 116.019 1.61 -HEM CBC CAC HAC 116.872 2.59 -HEM CAC CBC HBC 119.970 1.50 -HEM CAC CBC HBCA 119.970 1.50 -HEM HBC CBC HBCA 120.061 1.50 -HEM CHD C1D C2D 128.506 3.00 -HEM CHD C1D ND 122.751 3.00 -HEM C2D C1D ND 108.743 1.50 -HEM C1D C2D C3D 108.632 3.00 -HEM C1D C2D CMD 126.624 1.50 -HEM C3D C2D CMD 124.744 3.00 -HEM C2D C3D C4D 108.632 3.00 -HEM C2D C3D CAD 125.990 1.50 -HEM C4D C3D CAD 125.377 3.00 -HEM CHA C4D C3D 128.506 3.00 -HEM CHA C4D ND 122.751 3.00 -HEM C3D C4D ND 108.743 1.50 -HEM C2D CMD HMD 109.572 1.50 -HEM C2D CMD HMDA 109.572 1.50 -HEM C2D CMD HMDB 109.572 1.50 -HEM HMD CMD HMDA 109.322 1.87 -HEM HMD CMD HMDB 109.322 1.87 -HEM HMDA CMD HMDB 109.322 1.87 -HEM C3D CAD CBD 113.932 3.00 -HEM C3D CAD HAD 109.001 1.50 -HEM C3D CAD HADA 109.001 1.50 -HEM CBD CAD HAD 108.631 1.50 -HEM CBD CAD HADA 108.631 1.50 -HEM HAD CAD HADA 107.419 2.31 -HEM CAD CBD CGD 114.716 3.00 -HEM CAD CBD HBD 108.790 1.50 -HEM CAD CBD HBDA 108.790 1.50 -HEM CGD CBD HBD 108.586 1.50 -HEM CGD CBD HBDA 108.586 1.50 -HEM HBD CBD HBDA 107.505 1.50 -HEM CBD CGD O1D 117.968 3.00 -HEM CBD CGD O2D 117.968 3.00 -HEM O1D CGD O2D 124.063 1.82 -HEM C1A NA C4A 105.249 3.00 -HEM C1B NB C4B 105.796 3.00 -HEM C1C NC C4C 105.796 3.00 -HEM C1D ND C4D 105.249 3.00 -HEM NA FE ND 90.0 5.0 -HEM NA FE NB 90.0 5.0 -HEM NA FE NC 180.0 5.0 -HEM ND FE NB 180.0 5.0 -HEM ND FE NC 90.0 5.0 -HEM NB FE NC 90.0 5.0 +HEM FE NA C1A 127.3755 5.0 +HEM FE NA C4A 127.3755 5.0 +HEM FE NB C1B 127.1020 5.0 +HEM FE NB C4B 127.1020 5.0 +HEM FE NC C1C 127.1020 5.0 +HEM FE NC C4C 127.1020 5.0 +HEM FE ND C1D 127.3755 5.0 +HEM FE ND C4D 127.3755 5.0 +HEM C1A CHA C4D 124.237 3.00 +HEM C1A CHA HHA 117.882 3.00 +HEM C4D CHA HHA 117.882 3.00 +HEM C4A CHB C1B 124.237 3.00 +HEM C4A CHB HHB 117.882 3.00 +HEM C1B CHB HHB 117.882 3.00 +HEM C4B CHC C1C 124.237 3.00 +HEM C4B CHC HHC 117.882 3.00 +HEM C1C CHC HHC 117.882 3.00 +HEM C4C CHD C1D 124.237 3.00 +HEM C4C CHD HHD 117.882 3.00 +HEM C1D CHD HHD 117.882 3.00 +HEM CHA C1A C2A 128.506 3.00 +HEM CHA C1A NA 122.751 3.00 +HEM C2A C1A NA 108.743 1.50 +HEM C1A C2A C3A 108.632 3.00 +HEM C1A C2A CAA 125.377 3.00 +HEM C3A C2A CAA 125.990 1.50 +HEM C2A C3A C4A 108.632 3.00 +HEM C2A C3A CMA 124.744 3.00 +HEM C4A C3A CMA 126.624 1.50 +HEM CHB C4A C3A 128.506 3.00 +HEM CHB C4A NA 122.751 3.00 +HEM C3A C4A NA 108.743 1.50 +HEM C3A CMA HMA 109.572 1.50 +HEM C3A CMA HMAA 109.572 1.50 +HEM C3A CMA HMAB 109.572 1.50 +HEM HMA CMA HMAA 109.322 1.87 +HEM HMA CMA HMAB 109.322 1.87 +HEM HMAA CMA HMAB 109.322 1.87 +HEM C2A CAA CBA 113.932 3.00 +HEM C2A CAA HAA 109.001 1.50 +HEM C2A CAA HAAA 109.001 1.50 +HEM CBA CAA HAA 108.631 1.50 +HEM CBA CAA HAAA 108.631 1.50 +HEM HAA CAA HAAA 107.419 2.31 +HEM CAA CBA CGA 114.716 3.00 +HEM CAA CBA HBA 108.790 1.50 +HEM CAA CBA HBAA 108.790 1.50 +HEM CGA CBA HBA 108.586 1.50 +HEM CGA CBA HBAA 108.586 1.50 +HEM HBA CBA HBAA 107.505 1.50 +HEM CBA CGA O1A 117.968 3.00 +HEM CBA CGA O2A 117.968 3.00 +HEM O1A CGA O2A 124.063 1.82 +HEM CHB C1B C2B 128.232 3.00 +HEM CHB C1B NB 122.477 3.00 +HEM C2B C1B NB 109.291 1.50 +HEM C1B C2B C3B 108.186 3.00 +HEM C1B C2B CMB 126.778 1.50 +HEM C3B C2B CMB 125.036 3.00 +HEM C2B C3B C4B 107.432 3.00 +HEM C2B C3B CAB 125.770 3.00 +HEM C4B C3B CAB 126.798 3.00 +HEM CHC C4B C3B 128.949 3.00 +HEM CHC C4B NB 121.757 3.00 +HEM C3B C4B NB 109.294 2.29 +HEM C2B CMB HMB 109.572 1.50 +HEM C2B CMB HMBA 109.572 1.50 +HEM C2B CMB HMBB 109.572 1.50 +HEM HMB CMB HMBA 109.322 1.87 +HEM HMB CMB HMBB 109.322 1.87 +HEM HMBA CMB HMBB 109.322 1.87 +HEM C3B CAB CBB 127.109 3.00 +HEM C3B CAB HAB 116.019 1.61 +HEM CBB CAB HAB 116.872 2.59 +HEM CAB CBB HBB 119.970 1.50 +HEM CAB CBB HBBA 119.970 1.50 +HEM HBB CBB HBBA 120.061 1.50 +HEM CHC C1C C2C 128.232 3.00 +HEM CHC C1C NC 122.477 3.00 +HEM C2C C1C NC 109.291 1.50 +HEM C1C C2C C3C 108.186 3.00 +HEM C1C C2C CMC 126.778 1.50 +HEM C3C C2C CMC 125.036 3.00 +HEM C2C C3C C4C 107.432 3.00 +HEM C2C C3C CAC 125.770 3.00 +HEM C4C C3C CAC 126.798 3.00 +HEM CHD C4C C3C 128.949 3.00 +HEM CHD C4C NC 121.757 3.00 +HEM C3C C4C NC 109.294 2.29 +HEM C2C CMC HMC 109.572 1.50 +HEM C2C CMC HMCA 109.572 1.50 +HEM C2C CMC HMCB 109.572 1.50 +HEM HMC CMC HMCA 109.322 1.87 +HEM HMC CMC HMCB 109.322 1.87 +HEM HMCA CMC HMCB 109.322 1.87 +HEM C3C CAC CBC 127.109 3.00 +HEM C3C CAC HAC 116.019 1.61 +HEM CBC CAC HAC 116.872 2.59 +HEM CAC CBC HBC 119.970 1.50 +HEM CAC CBC HBCA 119.970 1.50 +HEM HBC CBC HBCA 120.061 1.50 +HEM CHD C1D C2D 128.506 3.00 +HEM CHD C1D ND 122.751 3.00 +HEM C2D C1D ND 108.743 1.50 +HEM C1D C2D C3D 108.632 3.00 +HEM C1D C2D CMD 126.624 1.50 +HEM C3D C2D CMD 124.744 3.00 +HEM C2D C3D C4D 108.632 3.00 +HEM C2D C3D CAD 125.990 1.50 +HEM C4D C3D CAD 125.377 3.00 +HEM CHA C4D C3D 128.506 3.00 +HEM CHA C4D ND 122.751 3.00 +HEM C3D C4D ND 108.743 1.50 +HEM C2D CMD HMD 109.572 1.50 +HEM C2D CMD HMDA 109.572 1.50 +HEM C2D CMD HMDB 109.572 1.50 +HEM HMD CMD HMDA 109.322 1.87 +HEM HMD CMD HMDB 109.322 1.87 +HEM HMDA CMD HMDB 109.322 1.87 +HEM C3D CAD CBD 113.932 3.00 +HEM C3D CAD HAD 109.001 1.50 +HEM C3D CAD HADA 109.001 1.50 +HEM CBD CAD HAD 108.631 1.50 +HEM CBD CAD HADA 108.631 1.50 +HEM HAD CAD HADA 107.419 2.31 +HEM CAD CBD CGD 114.716 3.00 +HEM CAD CBD HBD 108.790 1.50 +HEM CAD CBD HBDA 108.790 1.50 +HEM CGD CBD HBD 108.586 1.50 +HEM CGD CBD HBDA 108.586 1.50 +HEM HBD CBD HBDA 107.505 1.50 +HEM CBD CGD O1D 117.968 3.00 +HEM CBD CGD O2D 117.968 3.00 +HEM O1D CGD O2D 124.063 1.82 +HEM C1A NA C4A 105.249 3.00 +HEM C1B NB C4B 105.796 3.00 +HEM C1C NC C4C 105.796 3.00 +HEM C1D ND C4D 105.249 3.00 +HEM NA FE ND 90.0 5.0 +HEM NA FE NB 90.0 5.0 +HEM NA FE NC 180.0 5.0 +HEM ND FE NB 180.0 5.0 +HEM ND FE NC 90.0 5.0 +HEM NB FE NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -505,72 +513,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEM sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HEM sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HEM sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HEM sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HEM sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HEM const_15 NB C1B C2B C3B 0.000 0.0 1 -HEM const_18 CHB C1B C2B CMB 0.000 0.0 1 -HEM const_91 C2B C1B NB C4B 0.000 0.0 1 -HEM const_19 C1B C2B C3B C4B 0.000 0.0 1 -HEM const_22 CMB C2B C3B CAB 0.000 0.0 1 -HEM sp2_sp3_19 C1B C2B CMB HMB 150.000 20.0 6 -HEM const_23 C2B C3B C4B NB 0.000 0.0 1 -HEM const_26 CAB C3B C4B CHC 0.000 0.0 1 -HEM sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -HEM sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -HEM const_27 C3B C4B NB C1B 0.000 0.0 1 -HEM sp2_sp2_97 C3B CAB CBB HBB 180.000 5.0 2 -HEM sp2_sp2_100 HAB CAB CBB HBBA 180.000 5.0 2 -HEM sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HEM sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HEM sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HEM sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HEM const_29 NC C1C C2C C3C 0.000 0.0 1 -HEM const_32 CHC C1C C2C CMC 0.000 0.0 1 -HEM const_101 C2C C1C NC C4C 0.000 0.0 1 -HEM const_33 C1C C2C C3C C4C 0.000 0.0 1 -HEM const_36 CMC C2C C3C CAC 0.000 0.0 1 -HEM sp2_sp3_25 C1C C2C CMC HMC 150.000 20.0 6 -HEM const_37 C2C C3C C4C NC 0.000 0.0 1 -HEM const_40 CAC C3C C4C CHD 0.000 0.0 1 -HEM sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -HEM sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -HEM const_41 C3C C4C NC C1C 0.000 0.0 1 -HEM sp2_sp2_107 C3C CAC CBC HBC 180.000 5.0 2 -HEM sp2_sp2_110 HAC CAC CBC HBCA 180.000 5.0 2 -HEM const_43 ND C1D C2D C3D 0.000 0.0 1 -HEM const_46 CHD C1D C2D CMD 0.000 0.0 1 -HEM const_111 C2D C1D ND C4D 0.000 0.0 1 -HEM const_47 C1D C2D C3D C4D 0.000 0.0 1 -HEM const_50 CMD C2D C3D CAD 0.000 0.0 1 -HEM sp2_sp3_31 C1D C2D CMD HMD 150.000 20.0 6 -HEM sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HEM sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HEM sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HEM sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HEM const_51 C2D C3D C4D ND 0.000 0.0 1 -HEM const_54 CAD C3D C4D CHA 0.000 0.0 1 -HEM sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -HEM const_55 C3D C4D ND C1D 0.000 0.0 1 -HEM sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HEM sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -HEM sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HEM sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HEM sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HEM sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HEM const_89 C2A C1A NA C4A 0.000 0.0 1 -HEM const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -HEM const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -HEM const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -HEM const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -HEM sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HEM const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -HEM const_12 CMA C3A C4A CHB 0.000 0.0 1 -HEM sp2_sp3_7 C2A C3A CMA HMA 150.000 20.0 6 -HEM const_13 C3A C4A NA C1A 0.000 0.0 1 -HEM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEM sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +HEM sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +HEM sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEM const_0 CHB C1B C2B CMB 0.000 0.0 1 +HEM const_1 CHB C1B NB C4B 180.000 0.0 1 +HEM const_2 CMB C2B C3B CAB 0.000 0.0 1 +HEM sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +HEM const_3 CAB C3B C4B CHC 0.000 0.0 1 +HEM sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HEM const_4 CHC C4B NB C1B 180.000 0.0 1 +HEM sp2_sp2_4 C3B CAB CBB HBB 180.000 5.0 2 +HEM sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +HEM sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +HEM const_5 CHC C1C C2C CMC 0.000 0.0 1 +HEM const_6 CHC C1C NC C4C 180.000 0.0 1 +HEM const_7 CMC C2C C3C CAC 0.000 0.0 1 +HEM sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +HEM const_8 CAC C3C C4C CHD 0.000 0.0 1 +HEM sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HEM const_9 CHD C4C NC C1C 180.000 0.0 1 +HEM sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 +HEM const_10 CHD C1D C2D CMD 0.000 0.0 1 +HEM const_11 CHD C1D ND C4D 180.000 0.0 1 +HEM const_12 CMD C2D C3D CAD 0.000 0.0 1 +HEM sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +HEM sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +HEM sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +HEM const_13 CAD C3D C4D CHA 0.000 0.0 1 +HEM sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HEM const_14 CHA C4D ND C1D 180.000 0.0 1 +HEM sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HEM sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HEM sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +HEM sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +HEM const_15 CHA C1A NA C4A 180.000 0.0 1 +HEM const_16 CHA C1A C2A CAA 0.000 0.0 1 +HEM const_17 CAA C2A C3A CMA 0.000 0.0 1 +HEM sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HEM const_18 CMA C3A C4A CHB 0.000 0.0 1 +HEM sp2_sp3_8 C2A C3A CMA HMA 150.000 20.0 6 +HEM const_19 CHB C4A NA C1A 180.000 0.0 1 +HEM sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id @@ -685,14 +669,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEM acedrg 290 "dictionary generator" -HEM acedrg_database 12 "data source" -HEM rdkit 2019.09.1 "Chemoinformatics tool" -HEM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HEM servalcat 0.4.62 'optimization tool' +HEM acedrg 301 'dictionary generator' +HEM 'acedrg_database' 12 'data source' +HEM rdkit 2023.03.3 'Chemoinformatics tool' +HEM servalcat 0.4.83 'optimization tool' +HEM metalCoord 0.1.44 'metal coordination analysis' diff --git a/links_and_mods.cif b/links_and_mods.cif index 247d755619..a615c560c3 100644 --- a/links_and_mods.cif +++ b/links_and_mods.cif @@ -55,8 +55,8 @@ pyr-ASN . DEL-O1 pyranose ASN DEL-HD22 peptide bond_pyr-C1_=_ASN-ND2 ZN-CYS ZN . NON-POLYMER CYS CYSmod1 peptide bond_ZN_=_CYS-SG ZN-HISND ZN . NON-POLYMER HIS DEL-HD1 peptide bond_ZN_=_HIS-ND1 ZN-HISNE ZN . NON-POLYMER HIS DEL-HE2 peptide bond_ZN_=_HIS-NE2 -HEC-CYS1 HEC HECmod1 NON-POLYMER CYS CYSmod1 peptide HEC_CAC-CYS1 -HEC-CYS2 HEC HECmod2 NON-POLYMER CYS CYSmod1 peptide HEC_CAB-CYS2 +HEC-CYS1 CYS CYSmod1 peptide HEC HECmod1 NON-POLYMER HEC_CAC-CYS1 +HEC-CYS2 CYS CYSmod1 peptide HEC HECmod2 NON-POLYMER HEC_CAB-CYS2 FE-CYS FE . NON-POLYMER CYS CYSmod1 peptide bond_FE_=_CYS-SG FE-HISND FE . NON-POLYMER HIS DEL-HD1 peptide bond_FE_=_HIS-ND1 FE-HISNE FE . NON-POLYMER HIS DEL-HE2 peptide bond_FE_=_HIS-NE2 @@ -2577,7 +2577,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -HEC-CYS1 1 CAC 2 SG single 1.765 0.020 +HEC-CYS1 1 SG 2 CAC SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -2589,14 +2589,31 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -HEC-CYS1 1 CAC 2 SG 2 CB 109.470 3.000 -HEC-CYS1 1 HAC 1 CAC 2 SG 109.500 3.000 -HEC-CYS1 1 CBC 1 CAC 2 SG 109.500 3.000 -HEC-CYS1 1 C3C 1 CAC 2 SG 109.500 3.000 +HEC-CYS1 1 CB 1 SG 2 CAC 101.808 3.00 +HEC-CYS1 2 C3C 2 CAC 1 SG 111.652 3.00 +HEC-CYS1 2 CBC 2 CAC 1 SG 110.252 3.00 +HEC-CYS1 1 SG 2 CAC 2 HAC 107.856 1.89 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +HEC-CYS1 sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 +HEC-CYS1 sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +HEC-CYS1 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ _chem_link_chir.link_id -_chem_link_chir.id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id @@ -2606,7 +2623,7 @@ _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign -HEC-CYS1 chir_04 1 CAC 1 C3C 1 CBC 2 SG both +HEC-CYS1 2 CAC 1 SG 2 C3C 2 CBC both data_link_HEC-CYS2 loop_ @@ -2618,7 +2635,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -HEC-CYS2 1 CAB 2 SG single 1.765 0.020 +HEC-CYS2 1 SG 2 CAB SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -2630,14 +2647,31 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -HEC-CYS2 1 CAB 2 SG 2 CB 109.470 3.000 -HEC-CYS2 1 HAB 1 CAB 2 SG 109.500 3.000 -HEC-CYS2 1 CBB 1 CAB 2 SG 109.500 3.000 -HEC-CYS2 1 C3B 1 CAB 2 SG 109.500 3.000 +HEC-CYS2 1 CB 1 SG 2 CAB 101.808 3.00 +HEC-CYS2 2 C3B 2 CAB 1 SG 111.652 3.00 +HEC-CYS2 2 CBB 2 CAB 1 SG 110.252 3.00 +HEC-CYS2 1 SG 2 CAB 2 HAB 107.856 1.89 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +HEC-CYS2 sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ _chem_link_chir.link_id -_chem_link_chir.id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id @@ -2647,7 +2681,7 @@ _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign -HEC-CYS2 chir_04 1 CAB 1 C3B 1 CBB 2 SG both +HEC-CYS2 2 CAB 1 SG 2 C3B 2 CBB both data_link_FE-CYS loop_ @@ -4329,7 +4363,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -CYS-HEMB 1 SG 2 CAB SINGLE 1.825 0.0100 +CYS-HEMB 1 SG 2 CAB SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -4341,10 +4375,10 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -CYS-HEMB 1 CB 1 SG 2 CAB 101.840 1.86 -CYS-HEMB 2 C3B 2 CAB 1 SG 112.260 2.46 -CYS-HEMB 2 CBB 2 CAB 1 SG 112.239 3.00 -CYS-HEMB 1 SG 2 CAB 2 HAB 107.632 1.50 +CYS-HEMB 1 CB 1 SG 2 CAB 101.808 3.00 +CYS-HEMB 2 C3B 2 CAB 1 SG 111.652 3.00 +CYS-HEMB 2 CBB 2 CAB 1 SG 110.252 3.00 +CYS-HEMB 1 SG 2 CAB 2 HAB 107.856 1.89 loop_ _chem_link_tor.link_id @@ -4360,7 +4394,9 @@ _chem_link_tor.atom_id_4 _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period -CYS-HEMB sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 180.000 10.00 3 +CYS-HEMB sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 +CYS-HEMB sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +CYS-HEMB sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ _chem_link_chir.link_id @@ -4385,7 +4421,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -CYS-HEMC 1 SG 2 CAC SINGLE 1.825 0.0100 +CYS-HEMC 1 SG 2 CAC SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -4397,10 +4433,10 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -CYS-HEMC 1 CB 1 SG 2 CAC 101.840 1.86 -CYS-HEMC 2 C3C 2 CAC 1 SG 112.260 2.46 -CYS-HEMC 2 CBC 2 CAC 1 SG 112.239 3.00 -CYS-HEMC 1 SG 2 CAC 2 HAC 107.632 1.50 +CYS-HEMC 1 CB 1 SG 2 CAC 101.808 3.00 +CYS-HEMC 2 C3C 2 CAC 1 SG 111.652 3.00 +CYS-HEMC 2 CBC 2 CAC 1 SG 110.252 3.00 +CYS-HEMC 1 SG 2 CAC 2 HAC 107.856 1.89 loop_ _chem_link_tor.link_id @@ -4416,7 +4452,9 @@ _chem_link_tor.atom_id_4 _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period -CYS-HEMC sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 180.000 10.00 3 +CYS-HEMC sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 +CYS-HEMC sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +CYS-HEMC sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ _chem_link_chir.link_id @@ -9276,8 +9314,10 @@ _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy -_chem_mod_atom.new_partial_charge -HECmod1 change CAC . . CH1 . +_chem_mod_atom.new_charge +HECmod1 change CAC . C CH1 0 +HECmod1 change CBC . C CH3 0 +HECmod1 add . H32 H H 0 loop_ _chem_mod_bond.mod_id @@ -9289,9 +9329,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HECmod1 change C3C CAC single 1.524 0.020 1.524 0.020 -HECmod1 change CAC HAC . 0.975 0.010 1.082 0.013 -HECmod1 change CAC CBC . 1.524 0.020 1.524 0.020 +HECmod1 change C2C C3C single 1.375 0.0200 1.375 0.0200 +HECmod1 change C3C C4C double 1.381 0.0200 1.381 0.0200 +HECmod1 change C3C CAC single 1.503 0.0100 1.503 0.0100 +HECmod1 change CAC CBC single 1.513 0.0121 1.513 0.0121 +HECmod1 change CAC HAC single 0.990 0.0200 1.092 0.0100 +HECmod1 add CBC H32 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -9301,9 +9344,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod1 change C3C CAC HAC 108.340 3.000 -HECmod1 change C3C CAC CBC 111.000 3.000 -HECmod1 change HAC CAC CBC 108.340 3.000 +HECmod1 change C3C C4C NC 108.743 1.50 +HECmod1 change C3C CAC CBC 112.400 1.50 +HECmod1 change C3C CAC HAC 108.177 1.50 +HECmod1 change CBC CAC HAC 108.549 2.04 +HECmod1 change CAC CBC HBC 109.518 1.50 +HECmod1 change CAC CBC HBCA 109.518 1.50 +HECmod1 change HBC CBC HBCA 109.460 1.50 +HECmod1 add CAC CBC H32 109.518 1.50 +HECmod1 add HBC CBC H32 109.460 1.50 +HECmod1 add HBCA CBC H32 109.460 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HECmod1 delete C3C CAC CBC HBC . . . 2 +HECmod1 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -9311,8 +9375,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HECmod1 delete plan-8 CBC . -HECmod1 delete plan-8 HAC . +HECmod1 delete plan-12 C3C 0.020 +HECmod1 delete plan-12 CAC 0.020 +HECmod1 delete plan-12 CBC 0.020 +HECmod1 delete plan-12 HAC 0.020 +HECmod1 delete plan-13 CAC 0.020 +HECmod1 delete plan-13 CBC 0.020 +HECmod1 delete plan-13 HBC 0.020 +HECmod1 delete plan-13 HBCA 0.020 data_mod_HECmod2 loop_ @@ -9322,8 +9392,10 @@ _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy -_chem_mod_atom.new_partial_charge -HECmod2 change CAB . . CH1 . +_chem_mod_atom.new_charge +HECmod2 change CAB . C CH1 0 +HECmod2 change CBB . C CH3 0 +HECmod2 add . H31 H H 0 loop_ _chem_mod_bond.mod_id @@ -9335,9 +9407,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HECmod2 change C3B CAB single 1.524 0.020 1.524 0.020 -HECmod2 change CAB HAB . 0.975 0.010 1.082 0.013 -HECmod2 change CAB CBB . 1.524 0.020 1.524 0.020 +HECmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 +HECmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 +HECmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 +HECmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 +HECmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 +HECmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -9347,9 +9422,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod2 change C3B CAB HAB 108.340 3.000 -HECmod2 change C3B CAB CBB 111.000 3.000 -HECmod2 change HAB CAB CBB 108.340 3.000 +HECmod2 change C3B C4B NB 108.743 1.50 +HECmod2 change C3B CAB CBB 112.400 1.50 +HECmod2 change C3B CAB HAB 108.177 1.50 +HECmod2 change CBB CAB HAB 108.549 2.04 +HECmod2 change CAB CBB HBB 109.518 1.50 +HECmod2 change CAB CBB HBBA 109.518 1.50 +HECmod2 change HBB CBB HBBA 109.460 1.50 +HECmod2 add CAB CBB H31 109.518 1.50 +HECmod2 add HBB CBB H31 109.460 1.50 +HECmod2 add HBBA CBB H31 109.460 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HECmod2 delete C3B CAB CBB HBB . . . 2 +HECmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -9357,8 +9453,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HECmod2 delete plan-7 CBB . -HECmod2 delete plan-7 HAB . +HECmod2 delete plan-10 C3B 0.020 +HECmod2 delete plan-10 CAB 0.020 +HECmod2 delete plan-10 CBB 0.020 +HECmod2 delete plan-10 HAB 0.020 +HECmod2 delete plan-11 CAB 0.020 +HECmod2 delete plan-11 CBB 0.020 +HECmod2 delete plan-11 HBB 0.020 +HECmod2 delete plan-11 HBBA 0.020 data_mod_02Jmod1 loop_ @@ -10071,7 +10173,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HEMmod2 change CAB . C CH1 0 HEMmod2 change CBB . C CH3 0 -HEMmod2 add . H33 H H . +HEMmod2 add . H31 H H 0 loop_ _chem_mod_bond.mod_id @@ -10083,10 +10185,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HEMmod2 change C3B CAB single 1.505 0.0154 1.505 0.0154 -HEMmod2 change CAB CBB single 1.512 0.0105 1.512 0.0105 -HEMmod2 change CAB HAB single 0.975 0.010 1.082 0.013 -HEMmod2 add CBB H33 single 0.975 0.010 1.082 0.013 +HEMmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 +HEMmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 +HEMmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 +HEMmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 +HEMmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 +HEMmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -10096,28 +10200,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HEMmod2 change C3B CAB CBB 111.339 2.21 -HEMmod2 change C3B CAB HAB 108.716 1.64 -HEMmod2 change CBB CAB HAB 108.681 1.50 -HEMmod2 change CAB CBB HBBA 109.47 3.000 -HEMmod2 change CAB CBB HBB 109.47 3.000 -HEMmod2 change HBBA CBB HBB 109.47 3.000 -HEMmod2 add CAB CBB H33 109.528 1.50 -HEMmod2 add HBB CBB H33 109.399 1.50 -HEMmod2 add HBBA CBB H33 109.399 1.50 +HEMmod2 change C3B C4B NB 108.743 1.50 +HEMmod2 change C3B CAB CBB 112.400 1.50 +HEMmod2 change C3B CAB HAB 108.177 1.50 +HEMmod2 change CBB CAB HAB 108.549 2.04 +HEMmod2 change CAB CBB HBB 109.518 1.50 +HEMmod2 change CAB CBB HBBA 109.518 1.50 +HEMmod2 change HBB CBB HBBA 109.460 1.50 +HEMmod2 add CAB CBB H31 109.518 1.50 +HEMmod2 add HBB CBB H31 109.460 1.50 +HEMmod2 add HBBA CBB H31 109.460 1.50 loop_ _chem_mod_tor.mod_id _chem_mod_tor.function -_chem_mod_tor.id _chem_mod_tor.atom_id_1 _chem_mod_tor.atom_id_2 _chem_mod_tor.atom_id_3 _chem_mod_tor.atom_id_4 +_chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HEMmod2 change sp2_sp3_new2 C2B C3B CAB CBB -90.000 10.00 6 +HEMmod2 delete C3B CAB CBB HBB . . . 2 +HEMmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -10125,12 +10231,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HEMmod2 delete plan-8 CAB 0.020 -HEMmod2 delete plan-8 C3B 0.020 -HEMmod2 delete plan-8 CBB 0.020 -HEMmod2 delete plan-8 HAB 0.020 -HEMmod2 delete plan-8 HBB 0.020 -HEMmod2 delete plan-8 HBBA 0.020 +HEMmod2 delete plan-10 C3B 0.020 +HEMmod2 delete plan-10 CAB 0.020 +HEMmod2 delete plan-10 CBB 0.020 +HEMmod2 delete plan-10 HAB 0.020 +HEMmod2 delete plan-11 CAB 0.020 +HEMmod2 delete plan-11 CBB 0.020 +HEMmod2 delete plan-11 HBB 0.020 +HEMmod2 delete plan-11 HBBA 0.020 data_mod_HEMmod3 loop_ @@ -10143,7 +10251,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HEMmod3 change CAC . C CH1 0 HEMmod3 change CBC . C CH3 0 -HEMmod3 add . H34 H H . +HEMmod3 add . H32 H H 0 loop_ _chem_mod_bond.mod_id @@ -10155,10 +10263,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HEMmod3 change C3C CAC single 1.505 0.0154 1.505 0.0154 -HEMmod3 change CAC CBC single 1.512 0.0105 1.512 0.0105 -HEMmod3 change CAC HAC single 0.975 0.010 1.082 0.013 -HEMmod3 add CBC H34 single 0.975 0.010 1.082 0.013 +HEMmod3 change C2C C3C single 1.375 0.0200 1.375 0.0200 +HEMmod3 change C3C C4C double 1.381 0.0200 1.381 0.0200 +HEMmod3 change C3C CAC single 1.503 0.0100 1.503 0.0100 +HEMmod3 change CAC CBC single 1.513 0.0121 1.513 0.0121 +HEMmod3 change CAC HAC single 0.990 0.0200 1.092 0.0100 +HEMmod3 add CBC H32 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -10168,28 +10278,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HEMmod3 change C3C CAC CBC 111.339 2.21 -HEMmod3 change C3C CAC HAC 108.716 1.64 -HEMmod3 change CBC CAC HAC 108.681 1.50 -HEMmod3 change CAC CBC HBCA 109.47 3.000 -HEMmod3 change CAC CBC HBC 109.47 3.000 -HEMmod3 change HBCA CBC HBC 109.47 3.000 -HEMmod3 add CAC CBC H34 109.528 1.50 -HEMmod3 add HBC CBC H34 109.399 1.50 -HEMmod3 add HBCA CBC H34 109.399 1.50 +HEMmod3 change C3C C4C NC 108.743 1.50 +HEMmod3 change C3C CAC CBC 112.400 1.50 +HEMmod3 change C3C CAC HAC 108.177 1.50 +HEMmod3 change CBC CAC HAC 108.549 2.04 +HEMmod3 change CAC CBC HBC 109.518 1.50 +HEMmod3 change CAC CBC HBCA 109.518 1.50 +HEMmod3 change HBC CBC HBCA 109.460 1.50 +HEMmod3 add CAC CBC H32 109.518 1.50 +HEMmod3 add HBC CBC H32 109.460 1.50 +HEMmod3 add HBCA CBC H32 109.460 1.50 loop_ _chem_mod_tor.mod_id _chem_mod_tor.function -_chem_mod_tor.id _chem_mod_tor.atom_id_1 _chem_mod_tor.atom_id_2 _chem_mod_tor.atom_id_3 _chem_mod_tor.atom_id_4 +_chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HEMmod3 change sp2_sp3_new3 C2C C3C CAC CBC -90.000 10.00 6 +HEMmod3 delete C3C CAC CBC HBC . . . 2 +HEMmod3 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -10197,12 +10309,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HEMmod3 delete plan-10 CAC 0.020 -HEMmod3 delete plan-10 C3C 0.020 -HEMmod3 delete plan-10 CBC 0.020 -HEMmod3 delete plan-10 HAC 0.020 -HEMmod3 delete plan-10 HBC 0.020 -HEMmod3 delete plan-10 HBCA 0.020 +HEMmod3 delete plan-12 C3C 0.020 +HEMmod3 delete plan-12 CAC 0.020 +HEMmod3 delete plan-12 CBC 0.020 +HEMmod3 delete plan-12 HAC 0.020 +HEMmod3 delete plan-13 CAC 0.020 +HEMmod3 delete plan-13 CBC 0.020 +HEMmod3 delete plan-13 HBC 0.020 +HEMmod3 delete plan-13 HBCA 0.020 data_mod_TYRmod1 loop_ diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index e0c8967e3e..eb0220b069 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -36290,8 +36290,8 @@ pyr-ASN . DEL-O1 pyranose ASN DEL-HD22 peptide bond_pyr-C1_=_ASN-ND2 ZN-CYS ZN . NON-POLYMER CYS CYSmod1 peptide bond_ZN_=_CYS-SG ZN-HISND ZN . NON-POLYMER HIS DEL-HD1 peptide bond_ZN_=_HIS-ND1 ZN-HISNE ZN . NON-POLYMER HIS DEL-HE2 peptide bond_ZN_=_HIS-NE2 -HEC-CYS1 HEC HECmod1 NON-POLYMER CYS CYSmod1 peptide HEC_CAC-CYS1 -HEC-CYS2 HEC HECmod2 NON-POLYMER CYS CYSmod1 peptide HEC_CAB-CYS2 +HEC-CYS1 CYS CYSmod1 peptide HEC HECmod1 NON-POLYMER HEC_CAC-CYS1 +HEC-CYS2 CYS CYSmod1 peptide HEC HECmod2 NON-POLYMER HEC_CAB-CYS2 FE-CYS FE . NON-POLYMER CYS CYSmod1 peptide bond_FE_=_CYS-SG FE-HISND FE . NON-POLYMER HIS DEL-HD1 peptide bond_FE_=_HIS-ND1 FE-HISNE FE . NON-POLYMER HIS DEL-HE2 peptide bond_FE_=_HIS-NE2 @@ -38812,7 +38812,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -HEC-CYS1 1 CAC 2 SG single 1.765 0.020 +HEC-CYS1 1 SG 2 CAC SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -38824,14 +38824,31 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -HEC-CYS1 1 CAC 2 SG 2 CB 109.470 3.000 -HEC-CYS1 1 HAC 1 CAC 2 SG 109.500 3.000 -HEC-CYS1 1 CBC 1 CAC 2 SG 109.500 3.000 -HEC-CYS1 1 C3C 1 CAC 2 SG 109.500 3.000 +HEC-CYS1 1 CB 1 SG 2 CAC 101.808 3.00 +HEC-CYS1 2 C3C 2 CAC 1 SG 111.652 3.00 +HEC-CYS1 2 CBC 2 CAC 1 SG 110.252 3.00 +HEC-CYS1 1 SG 2 CAC 2 HAC 107.856 1.89 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +HEC-CYS1 sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 +HEC-CYS1 sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +HEC-CYS1 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ _chem_link_chir.link_id -_chem_link_chir.id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id @@ -38841,7 +38858,7 @@ _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign -HEC-CYS1 chir_04 1 CAC 1 C3C 1 CBC 2 SG both +HEC-CYS1 2 CAC 1 SG 2 C3C 2 CBC both data_link_HEC-CYS2 loop_ @@ -38853,7 +38870,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -HEC-CYS2 1 CAB 2 SG single 1.765 0.020 +HEC-CYS2 1 SG 2 CAB SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -38865,14 +38882,31 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -HEC-CYS2 1 CAB 2 SG 2 CB 109.470 3.000 -HEC-CYS2 1 HAB 1 CAB 2 SG 109.500 3.000 -HEC-CYS2 1 CBB 1 CAB 2 SG 109.500 3.000 -HEC-CYS2 1 C3B 1 CAB 2 SG 109.500 3.000 +HEC-CYS2 1 CB 1 SG 2 CAB 101.808 3.00 +HEC-CYS2 2 C3B 2 CAB 1 SG 111.652 3.00 +HEC-CYS2 2 CBB 2 CAB 1 SG 110.252 3.00 +HEC-CYS2 1 SG 2 CAB 2 HAB 107.856 1.89 + +loop_ +_chem_link_tor.link_id +_chem_link_tor.id +_chem_link_tor.atom_1_comp_id +_chem_link_tor.atom_id_1 +_chem_link_tor.atom_2_comp_id +_chem_link_tor.atom_id_2 +_chem_link_tor.atom_3_comp_id +_chem_link_tor.atom_id_3 +_chem_link_tor.atom_4_comp_id +_chem_link_tor.atom_id_4 +_chem_link_tor.value_angle +_chem_link_tor.value_angle_esd +_chem_link_tor.period +HEC-CYS2 sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +HEC-CYS2 sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ _chem_link_chir.link_id -_chem_link_chir.id _chem_link_chir.atom_centre_comp_id _chem_link_chir.atom_id_centre _chem_link_chir.atom_1_comp_id @@ -38882,7 +38916,7 @@ _chem_link_chir.atom_id_2 _chem_link_chir.atom_3_comp_id _chem_link_chir.atom_id_3 _chem_link_chir.volume_sign -HEC-CYS2 chir_04 1 CAB 1 C3B 1 CBB 2 SG both +HEC-CYS2 2 CAB 1 SG 2 C3B 2 CBB both data_link_FE-CYS loop_ @@ -40564,7 +40598,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -CYS-HEMB 1 SG 2 CAB SINGLE 1.825 0.0100 +CYS-HEMB 1 SG 2 CAB SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -40576,10 +40610,10 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -CYS-HEMB 1 CB 1 SG 2 CAB 101.840 1.86 -CYS-HEMB 2 C3B 2 CAB 1 SG 112.260 2.46 -CYS-HEMB 2 CBB 2 CAB 1 SG 112.239 3.00 -CYS-HEMB 1 SG 2 CAB 2 HAB 107.632 1.50 +CYS-HEMB 1 CB 1 SG 2 CAB 101.808 3.00 +CYS-HEMB 2 C3B 2 CAB 1 SG 111.652 3.00 +CYS-HEMB 2 CBB 2 CAB 1 SG 110.252 3.00 +CYS-HEMB 1 SG 2 CAB 2 HAB 107.856 1.89 loop_ _chem_link_tor.link_id @@ -40595,7 +40629,9 @@ _chem_link_tor.atom_id_4 _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period -CYS-HEMB sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 180.000 10.00 3 +CYS-HEMB sp3_sp3_1 2 CBB 2 CAB 1 SG 1 CB 60.000 10.0 3 +CYS-HEMB sp3_sp3_2 1 SG 2 CAB 2 CBB 2 HBB 60.000 10.0 3 +CYS-HEMB sp3_sp3_3 1 CA 1 CB 1 SG 2 CAB 180.000 10.0 3 loop_ _chem_link_chir.link_id @@ -40620,7 +40656,7 @@ _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd -CYS-HEMC 1 SG 2 CAC SINGLE 1.825 0.0100 +CYS-HEMC 1 SG 2 CAC SINGLE 1.824 0.0100 loop_ _chem_link_angle.link_id @@ -40632,10 +40668,10 @@ _chem_link_angle.atom_3_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd -CYS-HEMC 1 CB 1 SG 2 CAC 101.840 1.86 -CYS-HEMC 2 C3C 2 CAC 1 SG 112.260 2.46 -CYS-HEMC 2 CBC 2 CAC 1 SG 112.239 3.00 -CYS-HEMC 1 SG 2 CAC 2 HAC 107.632 1.50 +CYS-HEMC 1 CB 1 SG 2 CAC 101.808 3.00 +CYS-HEMC 2 C3C 2 CAC 1 SG 111.652 3.00 +CYS-HEMC 2 CBC 2 CAC 1 SG 110.252 3.00 +CYS-HEMC 1 SG 2 CAC 2 HAC 107.856 1.89 loop_ _chem_link_tor.link_id @@ -40651,7 +40687,9 @@ _chem_link_tor.atom_id_4 _chem_link_tor.value_angle _chem_link_tor.value_angle_esd _chem_link_tor.period -CYS-HEMC sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 180.000 10.00 3 +CYS-HEMC sp3_sp3_1 2 CBC 2 CAC 1 SG 1 CB 60.000 10.0 3 +CYS-HEMC sp3_sp3_2 1 SG 2 CAC 2 CBC 2 HBC 60.000 10.0 3 +CYS-HEMC sp3_sp3_3 1 CA 1 CB 1 SG 2 CAC 180.000 10.0 3 loop_ _chem_link_chir.link_id @@ -45511,8 +45549,10 @@ _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy -_chem_mod_atom.new_partial_charge -HECmod1 change CAC . . CH1 . +_chem_mod_atom.new_charge +HECmod1 change CAC . C CH1 0 +HECmod1 change CBC . C CH3 0 +HECmod1 add . H32 H H 0 loop_ _chem_mod_bond.mod_id @@ -45524,9 +45564,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HECmod1 change C3C CAC single 1.524 0.020 1.524 0.020 -HECmod1 change CAC HAC . 0.975 0.010 1.082 0.013 -HECmod1 change CAC CBC . 1.524 0.020 1.524 0.020 +HECmod1 change C2C C3C single 1.375 0.0200 1.375 0.0200 +HECmod1 change C3C C4C double 1.381 0.0200 1.381 0.0200 +HECmod1 change C3C CAC single 1.503 0.0100 1.503 0.0100 +HECmod1 change CAC CBC single 1.513 0.0121 1.513 0.0121 +HECmod1 change CAC HAC single 0.990 0.0200 1.092 0.0100 +HECmod1 add CBC H32 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45536,9 +45579,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod1 change C3C CAC HAC 108.340 3.000 -HECmod1 change C3C CAC CBC 111.000 3.000 -HECmod1 change HAC CAC CBC 108.340 3.000 +HECmod1 change C3C C4C NC 108.743 1.50 +HECmod1 change C3C CAC CBC 112.400 1.50 +HECmod1 change C3C CAC HAC 108.177 1.50 +HECmod1 change CBC CAC HAC 108.549 2.04 +HECmod1 change CAC CBC HBC 109.518 1.50 +HECmod1 change CAC CBC HBCA 109.518 1.50 +HECmod1 change HBC CBC HBCA 109.460 1.50 +HECmod1 add CAC CBC H32 109.518 1.50 +HECmod1 add HBC CBC H32 109.460 1.50 +HECmod1 add HBCA CBC H32 109.460 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HECmod1 delete C3C CAC CBC HBC . . . 2 +HECmod1 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -45546,8 +45610,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HECmod1 delete plan-8 CBC . -HECmod1 delete plan-8 HAC . +HECmod1 delete plan-12 C3C 0.020 +HECmod1 delete plan-12 CAC 0.020 +HECmod1 delete plan-12 CBC 0.020 +HECmod1 delete plan-12 HAC 0.020 +HECmod1 delete plan-13 CAC 0.020 +HECmod1 delete plan-13 CBC 0.020 +HECmod1 delete plan-13 HBC 0.020 +HECmod1 delete plan-13 HBCA 0.020 data_mod_HECmod2 loop_ @@ -45557,8 +45627,10 @@ _chem_mod_atom.atom_id _chem_mod_atom.new_atom_id _chem_mod_atom.new_type_symbol _chem_mod_atom.new_type_energy -_chem_mod_atom.new_partial_charge -HECmod2 change CAB . . CH1 . +_chem_mod_atom.new_charge +HECmod2 change CAB . C CH1 0 +HECmod2 change CBB . C CH3 0 +HECmod2 add . H31 H H 0 loop_ _chem_mod_bond.mod_id @@ -45570,9 +45642,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HECmod2 change C3B CAB single 1.524 0.020 1.524 0.020 -HECmod2 change CAB HAB . 0.975 0.010 1.082 0.013 -HECmod2 change CAB CBB . 1.524 0.020 1.524 0.020 +HECmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 +HECmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 +HECmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 +HECmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 +HECmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 +HECmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -45582,9 +45657,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HECmod2 change C3B CAB HAB 108.340 3.000 -HECmod2 change C3B CAB CBB 111.000 3.000 -HECmod2 change HAB CAB CBB 108.340 3.000 +HECmod2 change C3B C4B NB 108.743 1.50 +HECmod2 change C3B CAB CBB 112.400 1.50 +HECmod2 change C3B CAB HAB 108.177 1.50 +HECmod2 change CBB CAB HAB 108.549 2.04 +HECmod2 change CAB CBB HBB 109.518 1.50 +HECmod2 change CAB CBB HBBA 109.518 1.50 +HECmod2 change HBB CBB HBBA 109.460 1.50 +HECmod2 add CAB CBB H31 109.518 1.50 +HECmod2 add HBB CBB H31 109.460 1.50 +HECmod2 add HBBA CBB H31 109.460 1.50 + +loop_ +_chem_mod_tor.mod_id +_chem_mod_tor.function +_chem_mod_tor.atom_id_1 +_chem_mod_tor.atom_id_2 +_chem_mod_tor.atom_id_3 +_chem_mod_tor.atom_id_4 +_chem_mod_tor.id +_chem_mod_tor.new_value_angle +_chem_mod_tor.new_value_angle_esd +_chem_mod_tor.new_period +HECmod2 delete C3B CAB CBB HBB . . . 2 +HECmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -45592,8 +45688,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HECmod2 delete plan-7 CBB . -HECmod2 delete plan-7 HAB . +HECmod2 delete plan-10 C3B 0.020 +HECmod2 delete plan-10 CAB 0.020 +HECmod2 delete plan-10 CBB 0.020 +HECmod2 delete plan-10 HAB 0.020 +HECmod2 delete plan-11 CAB 0.020 +HECmod2 delete plan-11 CBB 0.020 +HECmod2 delete plan-11 HBB 0.020 +HECmod2 delete plan-11 HBBA 0.020 data_mod_02Jmod1 loop_ @@ -46306,7 +46408,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HEMmod2 change CAB . C CH1 0 HEMmod2 change CBB . C CH3 0 -HEMmod2 add . H33 H H . +HEMmod2 add . H31 H H 0 loop_ _chem_mod_bond.mod_id @@ -46318,10 +46420,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HEMmod2 change C3B CAB single 1.505 0.0154 1.505 0.0154 -HEMmod2 change CAB CBB single 1.512 0.0105 1.512 0.0105 -HEMmod2 change CAB HAB single 0.975 0.010 1.082 0.013 -HEMmod2 add CBB H33 single 0.975 0.010 1.082 0.013 +HEMmod2 change C2B C3B double 1.375 0.0200 1.375 0.0200 +HEMmod2 change C3B C4B single 1.381 0.0200 1.381 0.0200 +HEMmod2 change C3B CAB single 1.503 0.0100 1.503 0.0100 +HEMmod2 change CAB CBB single 1.513 0.0121 1.513 0.0121 +HEMmod2 change CAB HAB single 0.990 0.0200 1.092 0.0100 +HEMmod2 add CBB H31 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -46331,28 +46435,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HEMmod2 change C3B CAB CBB 111.339 2.21 -HEMmod2 change C3B CAB HAB 108.716 1.64 -HEMmod2 change CBB CAB HAB 108.681 1.50 -HEMmod2 change CAB CBB HBBA 109.47 3.000 -HEMmod2 change CAB CBB HBB 109.47 3.000 -HEMmod2 change HBBA CBB HBB 109.47 3.000 -HEMmod2 add CAB CBB H33 109.528 1.50 -HEMmod2 add HBB CBB H33 109.399 1.50 -HEMmod2 add HBBA CBB H33 109.399 1.50 +HEMmod2 change C3B C4B NB 108.743 1.50 +HEMmod2 change C3B CAB CBB 112.400 1.50 +HEMmod2 change C3B CAB HAB 108.177 1.50 +HEMmod2 change CBB CAB HAB 108.549 2.04 +HEMmod2 change CAB CBB HBB 109.518 1.50 +HEMmod2 change CAB CBB HBBA 109.518 1.50 +HEMmod2 change HBB CBB HBBA 109.460 1.50 +HEMmod2 add CAB CBB H31 109.518 1.50 +HEMmod2 add HBB CBB H31 109.460 1.50 +HEMmod2 add HBBA CBB H31 109.460 1.50 loop_ _chem_mod_tor.mod_id _chem_mod_tor.function -_chem_mod_tor.id _chem_mod_tor.atom_id_1 _chem_mod_tor.atom_id_2 _chem_mod_tor.atom_id_3 _chem_mod_tor.atom_id_4 +_chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HEMmod2 change sp2_sp3_new2 C2B C3B CAB CBB -90.000 10.00 6 +HEMmod2 delete C3B CAB CBB HBB . . . 2 +HEMmod2 change C2B C3B CAB CBB sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -46360,12 +46466,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HEMmod2 delete plan-8 CAB 0.020 -HEMmod2 delete plan-8 C3B 0.020 -HEMmod2 delete plan-8 CBB 0.020 -HEMmod2 delete plan-8 HAB 0.020 -HEMmod2 delete plan-8 HBB 0.020 -HEMmod2 delete plan-8 HBBA 0.020 +HEMmod2 delete plan-10 C3B 0.020 +HEMmod2 delete plan-10 CAB 0.020 +HEMmod2 delete plan-10 CBB 0.020 +HEMmod2 delete plan-10 HAB 0.020 +HEMmod2 delete plan-11 CAB 0.020 +HEMmod2 delete plan-11 CBB 0.020 +HEMmod2 delete plan-11 HBB 0.020 +HEMmod2 delete plan-11 HBBA 0.020 data_mod_HEMmod3 loop_ @@ -46378,7 +46486,7 @@ _chem_mod_atom.new_type_energy _chem_mod_atom.new_charge HEMmod3 change CAC . C CH1 0 HEMmod3 change CBC . C CH3 0 -HEMmod3 add . H34 H H . +HEMmod3 add . H32 H H 0 loop_ _chem_mod_bond.mod_id @@ -46390,10 +46498,12 @@ _chem_mod_bond.new_value_dist _chem_mod_bond.new_value_dist_esd _chem_mod_bond.new_value_dist_nucleus _chem_mod_bond.new_value_dist_nucleus_esd -HEMmod3 change C3C CAC single 1.505 0.0154 1.505 0.0154 -HEMmod3 change CAC CBC single 1.512 0.0105 1.512 0.0105 -HEMmod3 change CAC HAC single 0.975 0.010 1.082 0.013 -HEMmod3 add CBC H34 single 0.975 0.010 1.082 0.013 +HEMmod3 change C2C C3C single 1.375 0.0200 1.375 0.0200 +HEMmod3 change C3C C4C double 1.381 0.0200 1.381 0.0200 +HEMmod3 change C3C CAC single 1.503 0.0100 1.503 0.0100 +HEMmod3 change CAC CBC single 1.513 0.0121 1.513 0.0121 +HEMmod3 change CAC HAC single 0.990 0.0200 1.092 0.0100 +HEMmod3 add CBC H32 single 0.960 0.0100 1.092 0.0100 loop_ _chem_mod_angle.mod_id @@ -46403,28 +46513,30 @@ _chem_mod_angle.atom_id_2 _chem_mod_angle.atom_id_3 _chem_mod_angle.new_value_angle _chem_mod_angle.new_value_angle_esd -HEMmod3 change C3C CAC CBC 111.339 2.21 -HEMmod3 change C3C CAC HAC 108.716 1.64 -HEMmod3 change CBC CAC HAC 108.681 1.50 -HEMmod3 change CAC CBC HBCA 109.47 3.000 -HEMmod3 change CAC CBC HBC 109.47 3.000 -HEMmod3 change HBCA CBC HBC 109.47 3.000 -HEMmod3 add CAC CBC H34 109.528 1.50 -HEMmod3 add HBC CBC H34 109.399 1.50 -HEMmod3 add HBCA CBC H34 109.399 1.50 +HEMmod3 change C3C C4C NC 108.743 1.50 +HEMmod3 change C3C CAC CBC 112.400 1.50 +HEMmod3 change C3C CAC HAC 108.177 1.50 +HEMmod3 change CBC CAC HAC 108.549 2.04 +HEMmod3 change CAC CBC HBC 109.518 1.50 +HEMmod3 change CAC CBC HBCA 109.518 1.50 +HEMmod3 change HBC CBC HBCA 109.460 1.50 +HEMmod3 add CAC CBC H32 109.518 1.50 +HEMmod3 add HBC CBC H32 109.460 1.50 +HEMmod3 add HBCA CBC H32 109.460 1.50 loop_ _chem_mod_tor.mod_id _chem_mod_tor.function -_chem_mod_tor.id _chem_mod_tor.atom_id_1 _chem_mod_tor.atom_id_2 _chem_mod_tor.atom_id_3 _chem_mod_tor.atom_id_4 +_chem_mod_tor.id _chem_mod_tor.new_value_angle _chem_mod_tor.new_value_angle_esd _chem_mod_tor.new_period -HEMmod3 change sp2_sp3_new3 C2C C3C CAC CBC -90.000 10.00 6 +HEMmod3 delete C3C CAC CBC HBC . . . 2 +HEMmod3 change C2C C3C CAC CBC sp2_sp3_9 150.000 20.0 6 loop_ _chem_mod_plane_atom.mod_id @@ -46432,12 +46544,14 @@ _chem_mod_plane_atom.function _chem_mod_plane_atom.plane_id _chem_mod_plane_atom.atom_id _chem_mod_plane_atom.new_dist_esd -HEMmod3 delete plan-10 CAC 0.020 -HEMmod3 delete plan-10 C3C 0.020 -HEMmod3 delete plan-10 CBC 0.020 -HEMmod3 delete plan-10 HAC 0.020 -HEMmod3 delete plan-10 HBC 0.020 -HEMmod3 delete plan-10 HBCA 0.020 +HEMmod3 delete plan-12 C3C 0.020 +HEMmod3 delete plan-12 CAC 0.020 +HEMmod3 delete plan-12 CBC 0.020 +HEMmod3 delete plan-12 HAC 0.020 +HEMmod3 delete plan-13 CAC 0.020 +HEMmod3 delete plan-13 CBC 0.020 +HEMmod3 delete plan-13 HBC 0.020 +HEMmod3 delete plan-13 HBCA 0.020 data_mod_TYRmod1 loop_ From 1668839216af4eae5b77f05c6290c7e11afc5b94 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Sun, 6 Oct 2024 22:37:28 +0900 Subject: [PATCH 09/11] FES/SF4/SF3-CYS links updated --- links_and_mods.cif | 20 ++++++++++++++++++++ list/mon_lib_list.cif | 20 ++++++++++++++++++++ 2 files changed, 40 insertions(+) diff --git a/links_and_mods.cif b/links_and_mods.cif index a615c560c3..b322a09ef9 100644 --- a/links_and_mods.cif +++ b/links_and_mods.cif @@ -2832,6 +2832,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF41-CYS 1 FE1 2 SG 2 CB 113.470 3.000 +SF41-CYS 1 S2 1 FE1 2 SG 109.5 3.000 +SF41-CYS 1 S3 1 FE1 2 SG 109.5 3.000 +SF41-CYS 1 S4 1 FE1 2 SG 109.5 3.000 data_link_SF42-CYS loop_ @@ -2856,6 +2859,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF42-CYS 1 FE2 2 SG 2 CB 113.470 3.000 +SF42-CYS 1 S1 1 FE2 2 SG 109.5 3.000 +SF42-CYS 1 S3 1 FE2 2 SG 109.5 3.000 +SF42-CYS 1 S4 1 FE2 2 SG 109.5 3.000 data_link_SF43-CYS loop_ @@ -2880,6 +2886,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF43-CYS 1 FE3 2 SG 2 CB 113.470 3.000 +SF43-CYS 1 S1 1 FE3 2 SG 109.5 3.000 +SF43-CYS 1 S2 1 FE3 2 SG 109.5 3.000 +SF43-CYS 1 S4 1 FE3 2 SG 109.5 3.000 data_link_SF44-CYS loop_ @@ -2904,6 +2913,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF44-CYS 1 FE4 2 SG 2 CB 113.470 3.000 +SF44-CYS 1 S1 1 FE4 2 SG 109.5 3.000 +SF44-CYS 1 S2 1 FE4 2 SG 109.5 3.000 +SF44-CYS 1 S3 1 FE4 2 SG 109.5 3.000 data_link_SF31-CYS loop_ @@ -2928,6 +2940,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF31-CYS 1 FE1 2 SG 2 CB 113.470 3.000 +SF31-CYS 1 S1 1 FE1 2 SG 109.5 3.000 +SF31-CYS 1 S2 1 FE1 2 SG 109.5 3.000 +SF31-CYS 1 S3 1 FE1 2 SG 109.5 3.000 data_link_SF37-CYS loop_ @@ -2952,6 +2967,7 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF37-CYS 1 FE7 2 SG 2 CB 113.470 3.000 +SF37-CYS 1 S2 1 FE7 2 SG 109.5 3.000 data_link_SF33-CYS loop_ @@ -2976,6 +2992,8 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF33-CYS 1 FE3 2 SG 2 CB 113.470 3.000 +SF33-CYS 1 S1 1 FE3 2 SG 109.5 3.000 +SF33-CYS 1 S3 1 FE3 2 SG 109.5 3.000 data_link_SF34-CYS loop_ @@ -3000,6 +3018,8 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF34-CYS 1 FE4 2 SG 2 CB 113.470 3.000 +SF34-CYS 1 S2 1 FE4 2 SG 109.5 3.000 +SF34-CYS 1 S3 1 FE4 2 SG 109.5 3.000 data_link_ACYSNN loop_ diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index eb0220b069..508a3906b7 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -39067,6 +39067,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF41-CYS 1 FE1 2 SG 2 CB 113.470 3.000 +SF41-CYS 1 S2 1 FE1 2 SG 109.5 3.000 +SF41-CYS 1 S3 1 FE1 2 SG 109.5 3.000 +SF41-CYS 1 S4 1 FE1 2 SG 109.5 3.000 data_link_SF42-CYS loop_ @@ -39091,6 +39094,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF42-CYS 1 FE2 2 SG 2 CB 113.470 3.000 +SF42-CYS 1 S1 1 FE2 2 SG 109.5 3.000 +SF42-CYS 1 S3 1 FE2 2 SG 109.5 3.000 +SF42-CYS 1 S4 1 FE2 2 SG 109.5 3.000 data_link_SF43-CYS loop_ @@ -39115,6 +39121,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF43-CYS 1 FE3 2 SG 2 CB 113.470 3.000 +SF43-CYS 1 S1 1 FE3 2 SG 109.5 3.000 +SF43-CYS 1 S2 1 FE3 2 SG 109.5 3.000 +SF43-CYS 1 S4 1 FE3 2 SG 109.5 3.000 data_link_SF44-CYS loop_ @@ -39139,6 +39148,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF44-CYS 1 FE4 2 SG 2 CB 113.470 3.000 +SF44-CYS 1 S1 1 FE4 2 SG 109.5 3.000 +SF44-CYS 1 S2 1 FE4 2 SG 109.5 3.000 +SF44-CYS 1 S3 1 FE4 2 SG 109.5 3.000 data_link_SF31-CYS loop_ @@ -39163,6 +39175,9 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF31-CYS 1 FE1 2 SG 2 CB 113.470 3.000 +SF31-CYS 1 S1 1 FE1 2 SG 109.5 3.000 +SF31-CYS 1 S2 1 FE1 2 SG 109.5 3.000 +SF31-CYS 1 S3 1 FE1 2 SG 109.5 3.000 data_link_SF37-CYS loop_ @@ -39187,6 +39202,7 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF37-CYS 1 FE7 2 SG 2 CB 113.470 3.000 +SF37-CYS 1 S2 1 FE7 2 SG 109.5 3.000 data_link_SF33-CYS loop_ @@ -39211,6 +39227,8 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF33-CYS 1 FE3 2 SG 2 CB 113.470 3.000 +SF33-CYS 1 S1 1 FE3 2 SG 109.5 3.000 +SF33-CYS 1 S3 1 FE3 2 SG 109.5 3.000 data_link_SF34-CYS loop_ @@ -39235,6 +39253,8 @@ _chem_link_angle.atom_id_3 _chem_link_angle.value_angle _chem_link_angle.value_angle_esd SF34-CYS 1 FE4 2 SG 2 CB 113.470 3.000 +SF34-CYS 1 S2 1 FE4 2 SG 109.5 3.000 +SF34-CYS 1 S3 1 FE4 2 SG 109.5 3.000 data_link_ACYSNN loop_ From 84332cf92d639763c4eb0e4a227a0f00f9fe0141 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Thu, 14 Nov 2024 22:41:50 +0900 Subject: [PATCH 10/11] updated metal entries using the latest metalCoord and acedrg Some manual works were needed. Note from Garib: SXC: acedrg with options --c0 and --c1, metalCoord using PDB. Still angle in the model are odd. But dictionary looks fine NXC: acedrg with options --c0 and --c1, metalCoord using PDB. HB1: removed H1 and changed the ring - added -1 charge, changed bond orders and added one H atom R5N: added a double bond on Si. acedrg with options --c0 and --c1, metalCoord using PDB. metalCoord with --cif B13: in metalCoord -cl square-pyramid to force this coordination geometry. OBL: in metalCoord -cl square-pyramid to force this coordination geometry. SVP: not clear how to proceed V4A: Angles are fine now. But it took several rounds of servlcat update to get the current version O39: in mealCoord -cl octahederal to force this coordination geometry MP1: Manually removed C1 from the plane. in metalCoord -c 4 --cl square-planar to force this geometry KYT: Bonds between Ru1 and benzene ring were missing. Added missing bonds. --cif added. Order of atoms in the PDB and monomer cif are different E5O: removed BR1 from the file. -c 4 (for atom coordination) and default gave simila results (default gave square-prism with CD2 from the protein as a false connection) NYN: N atoms had -1 charge (S atoms also). Removed charges. There are still prolems. N1 becomes with -2 charge. Not good. I need to add H atoms --- 0/067.cif | 309 ++++---- 0/07D.cif | 948 ++++++++++++++++++++++ 0/08T.cif | 188 +++-- 0/0H2.cif | 543 +++++++------ 0/0JC.cif | 191 ++--- 0/0K8.cif | 860 ++++++++++++++++++++ 0/0KA.cif | 60 +- 0/0OD.cif | 236 +++--- 0/0TE.cif | 346 ++++---- 0/0TN.cif | 675 ++++++++-------- 0/0UE.cif | 218 ++--- 1/118.cif | 691 ++++++++-------- 1/11R.cif | 1023 ++++++++++++------------ 1/188.cif | 326 ++++---- 1/1CL.cif | 81 +- 1/1FH.cif | 668 ++++++++-------- 1/1MK.cif | 151 ++-- 1/1PT.cif | 85 +- 1/1RF.cif | 79 +- 2/2FH.cif | 652 ++++++++------- 2/2FJ.cif | 1122 ++++++++++++++++++++++++++ 2/2GO.cif | 1005 ++++++++++++------------ 2/2I2.cif | 316 ++++---- 2/2J0.cif | 663 ++++++++-------- 2/2MO.cif | 13 +- 2/2PT.cif | 358 ++++----- 2/2T8.cif | 58 +- 3/31Q.cif | 70 +- 3/35L.cif | 77 ++ 3/35N.cif | 291 +++---- 3/3CG.cif | 285 ++++--- 3/3G0.cif | 51 +- 3/3T3.cif | 493 ++++++------ 3/3UQ.cif | 344 ++++++++ 3/3WB.cif | 683 ++++++++-------- 3/3ZZ.cif | 804 +++++++++---------- 4/402.cif | 194 +++++ 4/498.cif | 281 +++---- 4/4A6.cif | 129 ++- 4/4HE.cif | 820 ++++++++++--------- 4/4IR.cif | 348 ++++---- 4/4KV.cif | 187 +++-- 4/4SM.cif | 29 +- 4/4WV.cif | 176 ++--- 4/4WW.cif | 134 ++-- 4/4WX.cif | 122 ++- 5/50T.cif | 250 +++--- 5/51O.cif | 537 ++++++------- 5/522.cif | 601 +++++++------- 5/5IR.cif | 207 +++-- 5/5L1.cif | 541 +++++++++++++ 5/5LN.cif | 127 +-- 6/61C.cif | 327 ++++++++ 6/670.cif | 281 +++---- 6/68G.cif | 1015 ++++++++++++------------ 6/6B6.cif | 92 +++ 6/6BP.cif | 59 +- 6/6BR.cif | 97 ++- 6/6CO.cif | 898 +++++++++++---------- 6/6CQ.cif | 930 +++++++++++----------- 6/6HE.cif | 543 +++++++------ 6/6KI.cif | 763 +++++++++--------- 6/6LL.cif | 142 ++-- 6/6M0.cif | 292 +++++++ 6/6ML.cif | 57 +- 6/6O0.cif | 231 ++++++ 6/6SG.cif | 549 +++++++++++++ 6/6WF.cif | 370 +++++++++ 6/6WO.cif | 18 +- 6/6ZJ.cif | 149 ++-- 7/72B.cif | 569 +++++++------- 7/72I.cif | 66 ++ 7/73M.cif | 68 +- 7/76R.cif | 627 ++++++++------- 7/7BU.cif | 523 ++++++------ 7/7G4.cif | 199 +++-- 7/7GE.cif | 231 ++++++ 7/7HE.cif | 543 +++++++------ 7/7KI.cif | 747 +++++++++--------- 7/7MT.cif | 420 +++++----- 7/7OH.cif | 615 +++++++-------- 7/7PR.cif | 79 +- 7/7Q8.cif | 260 +++--- 8/82N.cif | 94 +-- 8/830.cif | 101 +-- 8/83L.cif | 613 +++++++-------- 8/84A.cif | 281 +++---- 8/85L.cif | 134 ++-- 8/89R.cif | 603 +++++++------- 8/8CY.cif | 302 ++++--- 8/8JU.cif | 45 +- 8/8M0.cif | 306 +++++--- 8/8P8.cif | 113 +-- 8/8TH.cif | 607 +++++++------- 8/8WV.cif | 151 ++-- 8/8ZR.cif | 232 +++--- 9/9CO.cif | 748 +++++++++--------- 9/9D7.cif | 506 ++++++------ 9/9F0.cif | 908 +++++++++++++++++++++ 9/9Q8.cif | 106 +-- 9/9QB.cif | 121 +++ 9/9QQ.cif | 1268 +++++++++++++++--------------- 9/9RD.cif | 208 +++++ 9/9RU.cif | 628 +++++++++++++++ 9/9S8.cif | 57 +- 9/9SQ.cif | 120 ++- 9/9TH.cif | 567 +++++++------ 9/9UX.cif | 69 ++ 9/9ZQ.cif | 715 +++++++++-------- a/A1ADT.cif | 636 +++++++++++++++ a/A1H58.cif | 194 +++++ a/A1H8D.cif | 309 ++++++++ a/A1ICR.cif | 382 +++++++++ a/A1LZM.cif | 979 +++++++++++++++++++++++ a/A1LZQ.cif | 980 +++++++++++++++++++++++ a/A6R.cif | 109 +-- a/A71.cif | 125 ++- a/A72.cif | 165 ++-- a/AAS.cif | 261 +++--- a/AC9.cif | 122 +-- a/AD9.cif | 202 +++-- a/ADW.cif | 181 ++--- a/AF3.cif | 21 +- a/AG1.cif | 500 ++++++------ a/AIV.cif | 296 +++++++ a/ALB.cif | 435 +++++----- a/ALF.cif | 17 +- a/AMS.cif | 142 ++-- a/AMW.cif | 150 ++-- a/AOH.cif | 900 +++++++++++---------- a/AOV.cif | 220 +++--- a/APW.cif | 162 ++-- a/AUC.cif | 37 +- a/AUF.cif | 80 +- a/AUZ.cif | 476 +++++++++++ a/AV2.cif | 180 ++--- a/AVC.cif | 110 +-- b/B12.cif | 1324 ++++++++++++++++--------------- b/B13.cif | 1274 +++++++++++++++--------------- b/B15.cif | 120 +-- b/B17.cif | 122 +-- b/B1M.cif | 1300 +++++++++++++++--------------- b/B1R.cif | 290 ++++--- b/B1Z.cif | 1577 +++++++++++++++++++------------------ b/B22.cif | 205 +++-- b/B30.cif | 145 ++-- b/B69.cif | 125 +-- b/B6F.cif | 637 +++++++++++++++ b/B70.cif | 101 +-- b/B9F.cif | 295 ++++--- b/BAZ.cif | 451 +++++------ b/BCB.cif | 1016 ++++++++++++------------ b/BCL.cif | 1030 ++++++++++++------------ b/BE7.cif | 194 +++-- b/BEF.cif | 21 +- b/BF2.cif | 15 +- b/BF4.cif | 29 +- b/BF8.cif | 81 +- b/BFD.cif | 77 +- b/BJ5.cif | 294 ++++--- b/BJ8.cif | 101 +-- b/BOZ.cif | 353 ++++----- b/BPT.cif | 233 +++--- b/BTF.cif | 501 ++++++------ b/BVA.cif | 117 ++- b/BVQ.cif | 1257 +++++++++++++++-------------- b/BW9.cif | 575 +++++++------- b/BWU.cif | 647 ++++++++------- c/C1O.cif | 18 +- c/C2C.cif | 17 +- c/C2O.cif | 17 +- c/C4R.cif | 114 ++- c/C7P.cif | 151 ++-- c/CBY.cif | 1028 ++++++++++++------------ c/CCH.cif | 562 +++++++------ c/CFC.cif | 236 +++--- c/CFM.cif | 89 +-- c/CFN.cif | 140 ++++ c/CFO.cif | 17 +- c/CGO.cif | 288 +++---- c/CHL.cif | 1254 ++++++++++++++--------------- c/CJI.cif | 170 ++-- c/CL0.cif | 1010 ++++++++++++------------ c/CL7.cif | 1005 ++++++++++++------------ c/CLA.cif | 1010 ++++++++++++------------ c/CLF.cif | 85 +- c/CLN.cif | 608 +++++++------- c/CLP.cif | 137 ++-- c/CM1.cif | 242 +++--- c/CM2.cif | 238 +++--- c/CMH.cif | 48 +- c/CN1.cif | 138 ++-- c/CNB.cif | 144 ++-- c/CNC.cif | 1340 ++++++++++++++++--------------- c/CNF.cif | 190 +++-- c/COB.cif | 1344 ++++++++++++++++--------------- c/COH.cif | 575 +++++++------- c/CON_CON.cif | 66 +- c/COY.cif | 1537 ++++++++++++++++++------------------ c/CPO.cif | 379 +++++---- c/CPT.cif | 54 +- c/CQ4.cif | 29 +- c/CSB.cif | 47 +- c/CU6.cif | 556 ++++++------- c/CUA.cif | 7 +- c/CUB.cif | 67 +- c/CUF.cif | 635 ++++++++------- c/CUK.cif | 25 +- c/CUL.cif | 19 +- c/CUM.cif | 38 +- c/CUN.cif | 42 +- c/CUO.cif | 34 +- c/CUP.cif | 266 +++---- c/CUS.cif | 290 ++++--- c/CUV.cif | 39 +- c/CUZ.cif | 25 +- c/CV0.cif | 603 +++++++------- c/CVC.cif | 312 ++++++++ c/CWO.cif | 959 +++++++++++----------- c/CX3.cif | 193 ++--- c/CX8.cif | 192 ++--- c/CZL.cif | 89 +-- d/D0X.cif | 395 ++++++++++ d/D1O.cif | 228 ++++++ d/D3I.cif | 39 +- d/D5A.cif | 184 +++-- d/D6N.cif | 144 ++-- d/D7Z.cif | 216 +++++ d/DAA.cif | 136 ++-- d/DAE.cif | 152 ++-- 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++++++++ z/ZWO.cif | 352 +++++++++ z/ZXE.cif | 323 ++++---- 802 files changed, 173731 insertions(+), 130039 deletions(-) create mode 100644 0/07D.cif create mode 100644 0/0K8.cif create mode 100644 2/2FJ.cif create mode 100644 3/35L.cif create mode 100644 3/3UQ.cif create mode 100644 4/402.cif create mode 100644 5/5L1.cif create mode 100644 6/61C.cif create mode 100644 6/6B6.cif create mode 100644 6/6M0.cif create mode 100644 6/6O0.cif create mode 100644 6/6SG.cif create mode 100644 6/6WF.cif create mode 100644 7/72I.cif create mode 100644 7/7GE.cif create mode 100644 9/9F0.cif create mode 100644 9/9QB.cif create mode 100644 9/9RD.cif create mode 100644 9/9RU.cif create mode 100644 9/9UX.cif create mode 100644 a/A1ADT.cif create mode 100644 a/A1H58.cif create mode 100644 a/A1H8D.cif create mode 100644 a/A1ICR.cif create mode 100644 a/A1LZM.cif create mode 100644 a/A1LZQ.cif create mode 100644 a/AIV.cif create mode 100644 a/AUZ.cif create mode 100644 b/B6F.cif create mode 100644 c/CFN.cif create mode 100644 c/CVC.cif create mode 100644 d/D0X.cif create mode 100644 d/D1O.cif create mode 100644 d/D7Z.cif create mode 100644 d/DW5.cif create mode 100644 e/E5O.cif create mode 100644 e/EL9.cif create mode 100644 g/G2O.cif create mode 100644 g/GCR.cif create mode 100644 g/GS0.cif create mode 100644 g/GUH.cif create mode 100644 g/GX2.cif create mode 100644 h/H9C.cif create mode 100644 i/I4O.cif create mode 100644 i/I83.cif create mode 100644 i/IHW.cif create mode 100644 i/IMF.cif create mode 100644 i/IR0.cif create mode 100644 i/IV9.cif create mode 100644 i/IWL.cif create mode 100644 i/IWO.cif create mode 100644 i/IWZ.cif create mode 100644 i/IX3.cif create mode 100644 j/J70.cif create mode 100644 j/JQJ.cif create mode 100644 j/JR8.cif create mode 100644 j/JSU.cif create mode 100644 k/KKC.cif create mode 100644 k/KSB.cif create mode 100644 l/LN8.cif create mode 100644 n/N2W.cif create mode 100644 o/O1N.cif create mode 100644 o/O7Q.cif create mode 100644 o/ODU.cif create mode 100644 o/OL4.cif create mode 100644 p/PT7.cif create mode 100644 q/Q3Z.cif create mode 100644 q/QLT.cif create mode 100644 r/R2U.cif create mode 100644 r/R3D.cif create mode 100644 r/R6U.cif create mode 100644 r/RCS.cif create mode 100644 r/REJ.cif create mode 100644 r/RIR.cif create mode 100644 r/RLB.cif create mode 100644 r/RRE.cif create mode 100644 r/RUH.cif create mode 100644 r/RUL.cif create mode 100644 s/SFL.cif create mode 100644 s/SIK.cif create mode 100644 s/SQ1.cif create mode 100644 s/SVP.cif create mode 100644 t/T8K.cif create mode 100644 t/T9L.cif create mode 100644 t/T9U.cif create mode 100644 t/TEW.cif create mode 100644 u/U5U.cif create mode 100644 u/UFU.cif create mode 100644 u/UW8.cif create mode 100644 u/UZC.cif create mode 100644 v/V5A.cif create mode 100644 v/V79.cif create mode 100644 v/V7F.cif create mode 100644 v/VHL.cif create mode 100644 v/VTZ.cif create mode 100644 v/VW5.cif create mode 100644 w/WC5.cif create mode 100644 w/WRT.cif create mode 100644 x/X5Z.cif create mode 100644 x/XTX.cif create mode 100644 y/YWR.cif create mode 100644 z/ZJZ.cif create mode 100644 z/ZN0.cif create mode 100644 z/ZN5.cif create mode 100644 z/ZN6.cif create mode 100644 z/ZN7.cif create mode 100644 z/ZN8.cif create mode 100644 z/ZN9.cif create mode 100644 z/ZRW.cif create mode 100644 z/ZWL.cif create mode 100644 z/ZWO.cif diff --git a/0/067.cif b/0/067.cif index 87f9b99d6e..4564fcf20e 100644 --- a/0/067.cif +++ b/0/067.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 067 067 p-(4-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . data_comp_067 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -067 RU RU RU RU 2.00 20.367 11.248 13.150 -067 NAA NAA N NRD5 0 17.240 8.735 12.393 -067 NAB NAB N NRD5 0 16.540 7.836 13.027 -067 CAC CAC C CR16 0 17.748 4.990 14.968 -067 CAD CAD C CR16 0 17.276 3.944 15.748 -067 OAE OAE O O 0 13.984 2.360 16.777 -067 CAF CAF C CR5 0 18.554 8.599 12.735 -067 NAG NAG N NR5 0 17.391 7.105 13.797 -067 CAH CAH C CR6 0 16.893 6.027 14.607 -067 CAI CAI C CR6 0 15.946 3.929 16.156 -067 SAJ SAJ S S3 0 15.339 2.598 17.153 -067 NAK NAK N N32 0 16.157 1.265 16.804 -067 CAL CAL C CR15 0 18.652 7.562 13.622 -067 CAM CAM C CR16 0 15.563 6.015 15.019 -067 CAN CAN C CR16 0 15.091 4.967 15.797 -067 OAO OAO O O 0 15.630 2.924 18.510 -067 CAP CAP C CR5 -1 19.603 9.451 12.183 -067 CAQ CAQ C CR15 0 21.009 9.308 12.399 -067 CAR CAR C CR15 0 21.668 10.321 11.677 -067 CAS CAS C CR15 0 20.691 11.097 11.006 -067 CAT CAT C CR15 0 19.422 10.567 11.310 -067 CAU CAU C CR15 -1 19.395 11.666 15.051 -067 CAV CAV C CR15 0 19.207 12.769 14.187 -067 CAW CAW C CR15 0 20.478 13.298 13.871 -067 CAX CAX C CR15 0 21.453 12.523 14.540 -067 CAY CAY C CR15 0 20.783 11.514 15.269 -067 HAC HAC H H 0 18.644 4.996 14.690 -067 HAD HAD H H 0 17.851 3.246 15.992 -067 HNAK HNAK H H 0 15.898 0.582 17.256 -067 HNAA HNAA H H 0 16.261 1.139 15.960 -067 HAL HAL H H 0 19.427 7.229 14.032 -067 HAM HAM H H 0 14.984 6.712 14.777 -067 HAN HAN H H 0 14.197 4.957 16.076 -067 HAQ HAQ H H 0 21.407 8.644 12.937 -067 HAR HAR H H 0 22.598 10.461 11.647 -067 HAS HAS H H 0 20.860 11.840 10.454 -067 HAT HAT H H 0 18.587 10.881 11.002 -067 HAU HAU H H 0 18.715 11.128 15.417 -067 HAV HAV H H 0 18.380 13.093 13.877 -067 HAW HAW H H 0 20.647 14.037 13.314 -067 HAX HAX H H 0 22.384 12.655 14.506 -067 HAY HAY H H 0 21.190 10.857 15.806 +067 RU RU RU RU 2.00 20.392 11.235 13.127 +067 NAA NAA N NRD5 0 17.218 8.854 12.551 +067 NAB NAB N NRD5 0 16.522 7.957 13.192 +067 CAC CAC C CR16 0 17.771 5.116 15.180 +067 CAD CAD C CR16 0 17.294 4.066 15.943 +067 OAE OAE O O 0 14.024 2.238 16.654 +067 CAF CAF C CR5 0 18.545 8.617 12.758 +067 NAG NAG N NR5 0 17.386 7.115 13.820 +067 CAH CAH C CR6 0 16.886 6.021 14.612 +067 CAI CAI C CR6 0 15.931 3.919 16.145 +067 SAJ SAJ S S3 0 15.326 2.577 17.128 +067 NAK NAK N N32 0 16.257 1.297 16.880 +067 CAL CAL C CR15 0 18.654 7.515 13.563 +067 CAM CAM C CR16 0 15.521 5.877 14.822 +067 CAN CAN C CR16 0 15.045 4.828 15.588 +067 OAO OAO O O 0 15.487 2.952 18.494 +067 CAP CAP C CR5 -1 19.590 9.450 12.174 +067 CAQ CAQ C CR15 0 20.999 9.292 12.356 +067 CAR CAR C CR15 0 21.651 10.299 11.619 +067 CAS CAS C CR15 0 20.667 11.087 10.974 +067 CAT CAT C CR15 0 19.399 10.572 11.309 +067 CAU CAU C CR15 -1 19.458 11.647 15.048 +067 CAV CAV C CR15 0 19.261 12.756 14.194 +067 CAW CAW C CR15 0 20.530 13.279 13.857 +067 CAX CAX C CR15 0 21.512 12.493 14.503 +067 CAY CAY C CR15 0 20.849 11.485 15.239 +067 HAC HAC H H 0 18.694 5.206 15.043 +067 HAD HAD H H 0 17.894 3.454 16.321 +067 HNAK HNAK H H 0 15.994 0.598 17.307 +067 HNAA HNAA H H 0 16.462 1.179 16.053 +067 HAL HAL H H 0 19.444 7.117 13.872 +067 HAM HAM H H 0 14.915 6.486 14.446 +067 HAN HAN H H 0 14.124 4.731 15.725 +067 HAQ HAQ H H 0 21.402 8.623 12.884 +067 HAR HAR H H 0 22.582 10.426 11.565 +067 HAS HAS H H 0 20.831 11.828 10.418 +067 HAT HAT H H 0 18.561 10.897 11.024 +067 HAU HAU H H 0 18.781 11.111 15.423 +067 HAV HAV H H 0 18.430 13.088 13.901 +067 HAW HAW H H 0 20.693 14.020 13.301 +067 HAX HAX H H 0 22.443 12.619 14.452 +067 HAY HAY H H 0 21.261 10.822 15.764 loop_ _chem_comp_acedrg.comp_id @@ -120,16 +119,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -067 RU CAP SING n 2.18 0.03 2.18 0.03 -067 RU CAQ SING n 2.18 0.03 2.18 0.03 -067 RU CAR SING n 2.18 0.03 2.18 0.03 -067 RU CAS SING n 2.18 0.03 2.18 0.03 -067 RU CAT SING n 2.18 0.03 2.18 0.03 -067 RU CAU SING n 2.18 0.03 2.18 0.03 -067 RU CAV SING n 2.18 0.03 2.18 0.03 -067 RU CAW SING n 2.18 0.03 2.18 0.03 -067 RU CAX SING n 2.18 0.03 2.18 0.03 -067 RU CAY SING n 2.18 0.03 2.18 0.03 +067 RU CAP SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAQ SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAR SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAS SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAT SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAU SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAV SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAW SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAX SINGLE n 2.18 0.03 2.18 0.03 +067 RU CAY SINGLE n 2.18 0.03 2.18 0.03 067 NAA NAB DOUBLE y 1.303 0.0100 1.303 0.0100 067 NAA CAF SINGLE y 1.365 0.0100 1.365 0.0100 067 NAB NAG SINGLE y 1.357 0.0100 1.357 0.0100 @@ -249,51 +248,51 @@ _chem_comp_angle.value_angle_esd 067 CAU CAY CAX 108.000 1.50 067 CAU CAY HAY 126.000 2.30 067 CAX CAY HAY 126.000 2.30 -067 CAP RU CAQ 38.554 4.21 -067 CAP RU CAR 64.51 4.005 -067 CAP RU CAT 38.554 4.21 -067 CAP RU CAS 64.51 4.005 -067 CAP RU CAU 111.947 4.352 -067 CAP RU CAV 126.042 6.008 -067 CAP RU CAW 159.434 7.146 -067 CAP RU CAX 159.434 7.146 -067 CAP RU CAY 126.042 6.008 -067 CAQ RU CAR 38.554 4.21 -067 CAQ RU CAT 64.51 4.005 -067 CAQ RU CAS 64.51 4.005 -067 CAQ RU CAU 126.042 6.008 -067 CAQ RU CAV 159.434 7.146 -067 CAQ RU CAW 159.434 7.146 -067 CAQ RU CAX 126.042 6.008 -067 CAQ RU CAY 111.947 4.352 -067 CAR RU CAT 64.51 4.005 -067 CAR RU CAS 38.554 4.21 -067 CAR RU CAU 159.434 7.146 -067 CAR RU CAV 159.434 7.146 -067 CAR RU CAW 126.042 6.008 -067 CAR RU CAX 111.947 4.352 -067 CAR RU CAY 126.042 6.008 -067 CAT RU CAS 38.554 4.21 -067 CAT RU CAU 126.042 6.008 -067 CAT RU CAV 111.947 4.352 -067 CAT RU CAW 126.042 6.008 -067 CAT RU CAX 159.434 7.146 -067 CAT RU CAY 159.434 7.146 -067 CAS RU CAU 159.434 7.146 -067 CAS RU CAV 126.042 6.008 -067 CAS RU CAW 111.947 4.352 -067 CAS RU CAX 126.042 6.008 -067 CAS RU CAY 159.434 7.146 -067 CAU RU CAV 38.554 4.21 -067 CAU RU CAW 64.51 4.005 -067 CAU RU CAX 64.51 4.005 -067 CAU RU CAY 38.554 4.21 -067 CAV RU CAW 38.554 4.21 -067 CAV RU CAX 64.51 4.005 -067 CAV RU CAY 64.51 4.005 -067 CAW RU CAX 38.554 4.21 -067 CAW RU CAY 64.51 4.005 -067 CAX RU CAY 38.554 4.21 +067 CAP RU CAQ 38.46 3.6 +067 CAP RU CAR 64.37 3.07 +067 CAP RU CAT 38.46 3.6 +067 CAP RU CAS 64.37 3.07 +067 CAP RU CAU 112.14 3.9 +067 CAP RU CAV 126.2 5.73 +067 CAP RU CAW 159.59 6.97 +067 CAP RU CAX 159.59 6.97 +067 CAP RU CAY 126.2 5.73 +067 CAQ RU CAR 38.46 3.6 +067 CAQ RU CAT 64.37 3.07 +067 CAQ RU CAS 64.37 3.07 +067 CAQ RU CAU 126.2 5.73 +067 CAQ RU CAV 159.59 6.97 +067 CAQ RU CAW 159.59 6.97 +067 CAQ RU CAX 126.2 5.73 +067 CAQ RU CAY 112.14 3.9 +067 CAR RU CAT 64.37 3.07 +067 CAR RU CAS 38.46 3.6 +067 CAR RU CAU 159.59 6.97 +067 CAR RU CAV 159.59 6.97 +067 CAR RU CAW 126.2 5.73 +067 CAR RU CAX 112.14 3.9 +067 CAR RU CAY 126.2 5.73 +067 CAT RU CAS 38.46 3.6 +067 CAT RU CAU 126.2 5.73 +067 CAT RU CAV 112.14 3.9 +067 CAT RU CAW 126.2 5.73 +067 CAT RU CAX 159.59 6.97 +067 CAT RU CAY 159.59 6.97 +067 CAS RU CAU 159.59 6.97 +067 CAS RU CAV 126.2 5.73 +067 CAS RU CAW 112.14 3.9 +067 CAS RU CAX 126.2 5.73 +067 CAS RU CAY 159.59 6.97 +067 CAU RU CAV 38.46 3.6 +067 CAU RU CAW 64.37 3.07 +067 CAU RU CAX 64.37 3.07 +067 CAU RU CAY 38.46 3.6 +067 CAV RU CAW 38.46 3.6 +067 CAV RU CAX 64.37 3.07 +067 CAV RU CAY 64.37 3.07 +067 CAW RU CAX 38.46 3.6 +067 CAW RU CAY 64.37 3.07 +067 CAX RU CAY 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -305,51 +304,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -067 const_21 CAF NAA NAB NAG 0.000 0.0 1 -067 const_64 CAL CAF NAA NAB 0.000 0.0 1 -067 const_13 CAH CAM CAN CAI 0.000 0.0 1 -067 const_16 HAM CAM CAN HAN 0.000 0.0 1 -067 const_32 CAT CAP CAQ CAR 0.000 0.0 1 -067 const_35 CAF CAP CAQ HAQ 0.000 0.0 1 -067 const_78 CAQ CAP CAT CAS 0.000 0.0 1 -067 const_81 CAF CAP CAT HAT 0.000 0.0 1 -067 const_36 CAP CAQ CAR CAS 0.000 0.0 1 -067 const_39 HAQ CAQ CAR HAR 0.000 0.0 1 -067 const_40 CAQ CAR CAS CAT 0.000 0.0 1 -067 const_43 HAR CAR CAS HAS 0.000 0.0 1 -067 const_44 CAR CAS CAT CAP 0.000 0.0 1 -067 const_47 HAS CAS CAT HAT 0.000 0.0 1 -067 const_22 NAA NAB NAG CAL 0.000 0.0 1 -067 const_48 CAY CAU CAV CAW 0.000 0.0 1 -067 const_51 HAU CAU CAV HAV 0.000 0.0 1 -067 const_82 CAV CAU CAY CAX 0.000 0.0 1 -067 const_85 HAU CAU CAY HAY 0.000 0.0 1 -067 const_52 CAU CAV CAW CAX 0.000 0.0 1 -067 const_55 HAV CAV CAW HAW 0.000 0.0 1 -067 const_56 CAV CAW CAX CAY 0.000 0.0 1 -067 const_59 HAW CAW CAX HAX 0.000 0.0 1 -067 const_60 CAW CAX CAY CAU 0.000 0.0 1 -067 const_63 HAX CAX CAY HAY 0.000 0.0 1 -067 const_sp2_sp2_1 CAH CAC CAD CAI 0.000 0.0 1 -067 const_sp2_sp2_4 HAC CAC CAD HAD 0.000 0.0 1 -067 const_66 CAD CAC CAH CAM 0.000 0.0 1 -067 const_69 HAC CAC CAH NAG 0.000 0.0 1 -067 const_sp2_sp2_5 CAC CAD CAI CAN 0.000 0.0 1 -067 const_sp2_sp2_8 HAD CAD CAI SAJ 0.000 0.0 1 -067 const_28 NAA CAF CAL NAG 0.000 0.0 1 -067 const_31 CAP CAF CAL HAL 0.000 0.0 1 -067 sp2_sp2_70 CAL CAF CAP CAQ 180.000 20 2 -067 sp2_sp2_73 NAA CAF CAP CAT 180.000 20 2 -067 const_24 CAF CAL NAG NAB 0.000 0.0 1 -067 const_27 HAL CAL NAG CAH 0.000 0.0 1 -067 sp2_sp2_74 CAC CAH NAG CAL 180.000 20 2 -067 sp2_sp2_77 CAM CAH NAG NAB 180.000 20 2 -067 const_17 CAC CAH CAM CAN 0.000 0.0 1 -067 const_20 NAG CAH CAM HAM 0.000 0.0 1 -067 const_sp2_sp2_9 CAD CAI CAN CAM 0.000 0.0 1 -067 const_12 SAJ CAI CAN HAN 0.000 0.0 1 -067 sp2_sp3_1 CAD CAI SAJ OAE 150.000 10.0 6 -067 sp3_sp3_2 HNAK NAK SAJ OAE -60.000 10.0 3 +067 const_0 CAF NAA NAB NAG 0.000 0.0 1 +067 const_1 CAL CAF NAA NAB 0.000 0.0 1 +067 const_2 CAH CAM CAN CAI 0.000 0.0 1 +067 const_3 CAF CAP CAQ CAR 180.000 0.0 1 +067 const_4 CAF CAP CAT CAS 180.000 0.0 1 +067 const_5 CAP CAQ CAR CAS 0.000 0.0 1 +067 const_6 CAQ CAR CAS CAT 0.000 0.0 1 +067 const_7 CAR CAS CAT CAP 0.000 0.0 1 +067 const_8 NAA NAB NAG CAH 180.000 0.0 1 +067 const_9 CAY CAU CAV CAW 0.000 0.0 1 +067 const_10 CAV CAU CAY CAX 0.000 0.0 1 +067 const_11 CAU CAV CAW CAX 0.000 0.0 1 +067 const_12 CAV CAW CAX CAY 0.000 0.0 1 +067 const_13 CAW CAX CAY CAU 0.000 0.0 1 +067 const_14 CAH CAC CAD CAI 0.000 0.0 1 +067 const_15 CAD CAC CAH NAG 180.000 0.0 1 +067 const_16 CAC CAD CAI SAJ 180.000 0.0 1 +067 const_17 NAA CAF CAL NAG 0.000 0.0 1 +067 sp2_sp2_1 NAA CAF CAP CAQ 0.000 5.0 2 +067 const_18 CAF CAL NAG NAB 0.000 0.0 1 +067 sp2_sp2_2 CAC CAH NAG NAB 0.000 5.0 2 +067 const_19 CAC CAH CAM CAN 0.000 0.0 1 +067 const_20 SAJ CAI CAN CAM 180.000 0.0 1 +067 sp2_sp3_1 CAD CAI SAJ OAE 150.000 20.0 6 +067 sp3_sp3_1 HNAK NAK SAJ OAE -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -408,11 +387,39 @@ _chem_comp_plane_atom.dist_esd 067 plan-4 HAY 0.020 loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -067 acedrg 283 "dictionary generator" -067 acedrg_database 12 "data source" -067 rdkit 2019.09.1 "Chemoinformatics tool" -067 servalcat 0.4.57 'optimization tool' +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +067 ring-1 NAA YES +067 ring-1 NAB YES +067 ring-1 CAF YES +067 ring-1 NAG YES +067 ring-1 CAL YES +067 ring-2 CAC YES +067 ring-2 CAD YES +067 ring-2 CAH YES +067 ring-2 CAI YES +067 ring-2 CAM YES +067 ring-2 CAN YES +067 ring-3 CAP YES +067 ring-3 CAQ YES +067 ring-3 CAR YES +067 ring-3 CAS YES +067 ring-3 CAT YES +067 ring-4 CAU YES +067 ring-4 CAV YES +067 ring-4 CAW YES +067 ring-4 CAX YES +067 ring-4 CAY YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +067 acedrg 311 'dictionary generator' +067 'acedrg_database' 12 'data source' +067 rdkit 2019.09.1 'Chemoinformatics tool' +067 servalcat 0.4.93 'optimization tool' +067 metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/07D.cif b/0/07D.cif new file mode 100644 index 0000000000..f7e1a7faab --- /dev/null +++ b/0/07D.cif @@ -0,0 +1,948 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +07D 07D "Trans-Geranyl BACTERIOCHLOROPHYLL A" NON-POLYMER 129 65 . + +data_comp_07D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +07D MG MG MG MG 2.00 184.122 125.761 129.004 +07D C4 C4 C CH3 0 185.807 130.339 120.556 +07D C5 C5 C CH2 0 186.445 127.851 120.539 +07D C6 C6 C CH2 0 185.151 127.122 120.982 +07D C7 C7 C C1 0 185.039 125.686 120.509 +07D C8 C8 C C 0 184.244 125.102 119.589 +07D C10 C10 C CH2 0 184.212 123.587 119.453 +07D C13 C13 C C 0 182.033 120.546 120.139 +07D C15 C15 C CH2 0 182.245 119.041 120.195 +07D C17 C17 C C1 0 182.037 116.923 121.623 +07D C20 C20 C CH3 0 180.012 116.458 123.131 +07D C1 C1 C CH2 0 188.070 130.739 122.715 +07D C11 C11 C CH2 0 183.133 122.896 120.312 +07D C12 C12 C C1 0 183.083 121.386 120.209 +07D C14 C14 C CH3 0 180.592 120.990 119.984 +07D C16 C16 C CH2 0 182.139 118.432 121.609 +07D C18 C18 C C 0 181.176 116.085 122.217 +07D C19 C19 C CH3 0 181.299 114.580 122.006 +07D C2 C2 C C1 0 187.654 129.456 122.024 +07D C3 C3 C C 0 186.693 129.242 121.110 +07D C9 C9 C CH3 0 183.347 125.830 118.608 +07D NB NB N NRD5 1 183.294 124.813 127.350 +07D ND ND N NRD5 1 184.987 126.600 130.551 +07D C1A C1A C CR5 0 185.313 128.707 128.112 +07D C1B C1B C CR5 0 183.076 125.408 126.163 +07D C1C C1C C CR5 0 183.405 122.787 129.665 +07D C1D C1D C CR5 0 185.050 126.163 131.874 +07D C2A C2A C CR5 0 185.559 129.424 126.892 +07D C2B C2B C CR5 0 182.671 124.467 125.225 +07D C2C C2C C CR5 0 183.406 121.877 130.698 +07D C2D C2D C CR5 0 185.592 127.188 132.678 +07D C3A C3A C CR5 0 184.828 128.705 125.917 +07D C3B C3B C CR5 0 182.610 123.196 125.860 +07D C3C C3C C CR5 0 183.858 122.530 131.816 +07D C3D C3D C CR55 0 185.848 128.259 131.798 +07D C4A C4A C CR5 0 184.206 127.654 126.525 +07D C4B C4B C CR5 0 182.956 123.473 127.216 +07D C4C C4C C CR5 0 184.147 123.829 131.449 +07D C4D C4D C CR55 0 185.471 127.832 130.523 +07D CAA CAA C CH2 0 186.493 130.605 126.742 +07D CAB CAB C C 0 182.168 121.864 125.401 +07D CAC CAC C CH2 0 184.028 121.945 133.195 +07D CAD CAD C CR5 0 186.366 129.628 131.715 +07D CBA CBA C CH2 0 186.136 131.781 125.825 +07D CBB CBB C CH3 0 181.088 121.695 124.368 +07D CBC CBC C CH3 0 182.788 122.119 134.061 +07D CBD CBD C CH1 0 186.242 130.067 130.249 +07D CED CED C CH3 0 185.264 133.647 129.774 +07D CGA CGA C C 0 187.037 132.026 124.639 +07D CGD CGD C C 0 185.319 131.279 130.185 +07D CHA CHA C CR5 0 185.688 128.870 129.522 +07D CHB CHB C C1 0 183.356 126.747 125.884 +07D CHC CHC C C1 0 183.016 122.585 128.324 +07D CHD CHD C C1 0 184.634 124.880 132.259 +07D CMA CMA C CH3 0 184.788 128.999 124.441 +07D CMB CMB C CH3 0 182.426 124.759 123.769 +07D CMC CMC C CH3 0 182.971 120.434 130.637 +07D CMD CMD C CH3 0 185.854 127.204 134.149 +07D NA NA N NRD5 -1 184.460 127.646 127.837 +07D NC NC N NRD5 -1 183.860 123.980 130.130 +07D O1A O1A O O 0 187.475 133.111 124.331 +07D O1D O1D O O 0 184.136 131.225 130.401 +07D O2A O2A O O 0 187.311 130.895 123.944 +07D O2D O2D O O 0 185.997 132.397 129.867 +07D OBB OBB O O 0 182.751 120.849 125.772 +07D OBD OBD O O 0 186.823 130.354 132.588 +07D H1 H1 H H 0 185.225 129.990 119.862 +07D H2 H2 H H 0 186.358 131.042 120.180 +07D H3 H3 H H 0 185.265 130.708 121.270 +07D H4 H4 H H 0 186.433 127.919 119.561 +07D H5 H5 H H 0 187.205 127.278 120.770 +07D H6 H6 H H 0 184.376 127.629 120.673 +07D H7 H7 H H 0 185.104 127.133 121.958 +07D H8 H8 H H 0 185.654 125.111 120.952 +07D H9 H9 H H 0 185.087 123.226 119.704 +07D H10 H10 H H 0 184.062 123.350 118.514 +07D H11 H11 H H 0 183.131 118.832 119.834 +07D H12 H12 H H 0 181.589 118.602 119.613 +07D H13 H13 H H 0 182.733 116.514 121.118 +07D H14 H14 H H 0 180.002 117.409 123.296 +07D H15 H15 H H 0 180.099 115.996 123.981 +07D H16 H16 H H 0 179.174 116.202 122.714 +07D H17 H17 H H 0 187.918 131.514 122.134 +07D H18 H18 H H 0 189.027 130.698 122.931 +07D H19 H19 H H 0 182.264 123.269 120.074 +07D H20 H20 H H 0 183.282 123.136 121.243 +07D H21 H21 H H 0 183.945 120.980 120.201 +07D H22 H22 H H 0 179.992 120.229 120.029 +07D H23 H23 H H 0 180.480 121.432 119.129 +07D H24 H24 H H 0 180.365 121.610 120.693 +07D H25 H25 H H 0 181.367 118.819 122.060 +07D H26 H26 H H 0 182.925 118.700 122.127 +07D H27 H27 H H 0 182.043 114.379 121.417 +07D H28 H28 H H 0 180.483 114.237 121.608 +07D H29 H29 H H 0 181.448 114.140 122.858 +07D H30 H30 H H 0 188.158 128.705 122.296 +07D H31 H31 H H 0 183.497 126.784 118.652 +07D H32 H32 H H 0 182.418 125.645 118.818 +07D H33 H33 H H 0 183.534 125.528 117.704 +07D H34 H34 H H 0 187.369 130.259 126.462 +07D H35 H35 H H 0 186.656 130.980 127.628 +07D H36 H36 H H 0 184.789 122.381 133.641 +07D H37 H37 H H 0 184.240 120.986 133.128 +07D H38 H38 H H 0 186.133 132.598 126.376 +07D H39 H39 H H 0 185.215 131.660 125.502 +07D H40 H40 H H 0 180.475 122.440 124.417 +07D H41 H41 H H 0 180.609 120.872 124.534 +07D H42 H42 H H 0 181.487 121.663 123.487 +07D H43 H43 H H 0 182.942 121.718 134.937 +07D H44 H44 H H 0 182.028 121.682 133.635 +07D H45 H45 H H 0 182.597 123.069 134.170 +07D H46 H46 H H 0 187.118 130.304 129.862 +07D H47 H47 H H 0 184.582 133.570 129.086 +07D H48 H48 H H 0 185.877 134.364 129.544 +07D H49 H49 H H 0 184.844 133.840 130.628 +07D H50 H50 H H 0 182.807 127.130 125.215 +07D H51 H51 H H 0 182.718 121.711 128.125 +07D H52 H52 H H 0 184.674 124.708 133.189 +07D H53 H53 H H 0 184.425 128.246 123.952 +07D H54 H54 H H 0 185.684 129.163 124.125 +07D H55 H55 H H 0 184.238 129.783 124.280 +07D H56 H56 H H 0 182.562 123.954 123.249 +07D H57 H57 H H 0 183.044 125.438 123.456 +07D H58 H58 H H 0 181.515 125.072 123.648 +07D H59 H59 H H 0 183.571 119.884 131.166 +07D H60 H60 H H 0 182.990 120.116 129.722 +07D H61 H61 H H 0 182.069 120.352 130.986 +07D H62 H62 H H 0 186.565 127.836 134.346 +07D H63 H63 H H 0 186.120 126.316 134.442 +07D H64 H64 H H 0 185.045 127.470 134.620 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +07D C4 C(CCC)(H)3 +07D C5 C(CCHH)(CCC)(H)2 +07D C6 C(CCHH)(CCH)(H)2 +07D C7 C(CCHH)(CCC)(H) +07D C8 C(CCHH)(CH3)(CCH) +07D C10 C(CCHH)(CCC)(H)2 +07D C13 C(CCHH)(CH3)(CCH) +07D C15 C(CCHH)(CCC)(H)2 +07D C17 C(CCHH)(CCC)(H) +07D C20 C(CCC)(H)3 +07D C1 C(CCH)(OC)(H)2 +07D C11 C(CCHH)(CCH)(H)2 +07D C12 C(CCHH)(CCC)(H) +07D C14 C(CCC)(H)3 +07D C16 C(CCHH)(CCH)(H)2 +07D C18 C(CH3)2(CCH) +07D C19 C(CCC)(H)3 +07D C2 C(CHHO)(CCC)(H) +07D C3 C(CCHH)(CH3)(CCH) +07D C9 C(CCC)(H)3 +07D NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +07D ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +07D C1A C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>} +07D C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +07D C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +07D C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +07D C2A C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>} +07D C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +07D C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +07D C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +07D C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +07D C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +07D C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +07D C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +07D C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +07D C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +07D C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +07D C4D C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5a]C[5])(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>} +07D CAA C(C[5a]C[5a]2)(CCHH)(H)2 +07D CAB C(C[5a]C[5a]2)(CH3)(O) +07D CAC C(C[5a]C[5a]2)(CH3)(H)2 +07D CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +07D CBA C(CC[5a]HH)(COO)(H)2 +07D CBB C(CC[5a]O)(H)3 +07D CBC C(CC[5a]HH)(H)3 +07D CBD C[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)(H){2|C<3>,2|N<2>} +07D CED C(OC)(H)3 +07D CGA C(CCHH)(OC)(O) +07D CGD C(C[5]C[5]2H)(OC)(O) +07D CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]N[5a])(C[5]C[5]CH){1|C<4>,1|O<1>,4|C<3>} +07D CHB C(C[5a]C[5a]N[5a])2(H) +07D CHC C(C[5a]C[5a]N[5a])2(H) +07D CHD C(C[5a]C[5a]N[5a])2(H) +07D CMA C(C[5a]C[5a]2)(H)3 +07D CMB C(C[5a]C[5a]2)(H)3 +07D CMC C(C[5a]C[5a]2)(H)3 +07D CMD C(C[5a]C[5,5a]C[5a])(H)3 +07D NA N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,3|C<4>} +07D NC N[5a](C[5a]C[5a]C)2{2|C<4>} +07D O1A O(CCO) +07D O1D O(CC[5]O) +07D O2A O(CCHH)(CCO) +07D O2D O(CC[5]O)(CH3) +07D OBB O(CC[5a]C) +07D OBD O(C[5]C[5,5a]C[5]) +07D H1 H(CCHH) +07D H2 H(CCHH) +07D H3 H(CCHH) +07D H4 H(CCCH) +07D H5 H(CCCH) +07D H6 H(CCCH) +07D H7 H(CCCH) +07D H8 H(CCC) +07D H9 H(CCCH) +07D H10 H(CCCH) +07D H11 H(CCCH) +07D H12 H(CCCH) +07D H13 H(CCC) +07D H14 H(CCHH) +07D H15 H(CCHH) +07D H16 H(CCHH) +07D H17 H(CCHO) +07D H18 H(CCHO) +07D H19 H(CCCH) +07D H20 H(CCCH) +07D H21 H(CCC) +07D H22 H(CCHH) +07D H23 H(CCHH) +07D H24 H(CCHH) +07D H25 H(CCCH) +07D H26 H(CCCH) +07D H27 H(CCHH) +07D H28 H(CCHH) +07D H29 H(CCHH) +07D H30 H(CCC) +07D H31 H(CCHH) +07D H32 H(CCHH) +07D H33 H(CCHH) +07D H34 H(CC[5a]CH) +07D H35 H(CC[5a]CH) +07D H36 H(CC[5a]CH) +07D H37 H(CC[5a]CH) +07D H38 H(CCCH) +07D H39 H(CCCH) +07D H40 H(CCHH) +07D H41 H(CCHH) +07D H42 H(CCHH) +07D H43 H(CCHH) +07D H44 H(CCHH) +07D H45 H(CCHH) +07D H46 H(C[5]C[5]2C) +07D H47 H(CHHO) +07D H48 H(CHHO) +07D H49 H(CHHO) +07D H50 H(CC[5a]2) +07D H51 H(CC[5a]2) +07D H52 H(CC[5a]2) +07D H53 H(CC[5a]HH) +07D H54 H(CC[5a]HH) +07D H55 H(CC[5a]HH) +07D H56 H(CC[5a]HH) +07D H57 H(CC[5a]HH) +07D H58 H(CC[5a]HH) +07D H59 H(CC[5a]HH) +07D H60 H(CC[5a]HH) +07D H61 H(CC[5a]HH) +07D H62 H(CC[5a]HH) +07D H63 H(CC[5a]HH) +07D H64 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +07D NB MG SINGLE n 2.13 0.09 2.13 0.09 +07D ND MG SINGLE n 2.13 0.09 2.13 0.09 +07D NA MG SINGLE n 2.13 0.09 2.13 0.09 +07D NC MG SINGLE n 2.13 0.09 2.13 0.09 +07D C4 C3 SINGLE n 1.506 0.0100 1.506 0.0100 +07D C5 C6 SINGLE n 1.530 0.0200 1.530 0.0200 +07D C5 C3 SINGLE n 1.510 0.0101 1.510 0.0101 +07D C6 C7 SINGLE n 1.499 0.0144 1.499 0.0144 +07D C7 C8 DOUBLE n 1.334 0.0100 1.334 0.0100 +07D C8 C10 SINGLE n 1.510 0.0101 1.510 0.0101 +07D C8 C9 SINGLE n 1.506 0.0100 1.506 0.0100 +07D C10 C11 SINGLE n 1.530 0.0200 1.530 0.0200 +07D C13 C15 SINGLE n 1.510 0.0101 1.510 0.0101 +07D C13 C12 DOUBLE n 1.334 0.0100 1.334 0.0100 +07D C13 C14 SINGLE n 1.506 0.0100 1.506 0.0100 +07D C15 C16 SINGLE n 1.530 0.0200 1.530 0.0200 +07D C17 C16 SINGLE n 1.499 0.0144 1.499 0.0144 +07D C17 C18 DOUBLE n 1.327 0.0100 1.327 0.0100 +07D C20 C18 SINGLE n 1.497 0.0185 1.497 0.0185 +07D C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +07D C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +07D C11 C12 SINGLE n 1.499 0.0144 1.499 0.0144 +07D C18 C19 SINGLE n 1.497 0.0185 1.497 0.0185 +07D C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +07D NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 +07D NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +07D ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +07D ND C4D DOUBLE y 1.322 0.0200 1.322 0.0200 +07D C1A C2A SINGLE y 1.396 0.0200 1.396 0.0200 +07D C1A CHA DOUBLE n 1.456 0.0115 1.456 0.0115 +07D C1A NA SINGLE y 1.385 0.0100 1.385 0.0100 +07D C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +07D C1B CHB SINGLE n 1.393 0.0200 1.393 0.0200 +07D C1C C2C DOUBLE y 1.361 0.0165 1.361 0.0165 +07D C1C CHC SINGLE n 1.393 0.0200 1.393 0.0200 +07D C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +07D C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +07D C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +07D C2A C3A DOUBLE y 1.398 0.0134 1.398 0.0134 +07D C2A CAA SINGLE n 1.501 0.0100 1.501 0.0100 +07D C2B C3B DOUBLE y 1.399 0.0200 1.399 0.0200 +07D C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +07D C2C C3C SINGLE y 1.361 0.0149 1.361 0.0149 +07D C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +07D C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +07D C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +07D C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 +07D C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +07D C3B C4B SINGLE y 1.402 0.0197 1.402 0.0197 +07D C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +07D C3C C4C DOUBLE y 1.374 0.0147 1.374 0.0147 +07D C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +07D C3D C4D SINGLE y 1.408 0.0200 1.408 0.0200 +07D C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +07D C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +07D C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +07D C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +07D C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +07D C4C NC SINGLE y 1.350 0.0200 1.350 0.0200 +07D C4D CHA SINGLE n 1.462 0.0200 1.462 0.0200 +07D CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +07D CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +07D CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +07D CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +07D CAD CBD SINGLE n 1.530 0.0200 1.530 0.0200 +07D CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +07D CBA CGA SINGLE n 1.502 0.0100 1.502 0.0100 +07D CBD CGD SINGLE n 1.519 0.0196 1.519 0.0196 +07D CBD CHA SINGLE n 1.493 0.0200 1.493 0.0200 +07D CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +07D CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +07D CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +07D CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +07D CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +07D C4 H1 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C4 H2 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C4 H3 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C5 H4 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C5 H5 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C6 H6 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C6 H7 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C7 H8 SINGLE n 1.085 0.0150 0.949 0.0200 +07D C10 H9 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C10 H10 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C15 H11 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C15 H12 SINGLE n 1.092 0.0100 0.979 0.0156 +07D C17 H13 SINGLE n 1.085 0.0150 0.949 0.0200 +07D C20 H14 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C20 H15 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C20 H16 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C1 H17 SINGLE n 1.092 0.0100 0.982 0.0200 +07D C1 H18 SINGLE n 1.092 0.0100 0.982 0.0200 +07D C11 H19 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C11 H20 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C12 H21 SINGLE n 1.085 0.0150 0.949 0.0200 +07D C14 H22 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C14 H23 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C14 H24 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C16 H25 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C16 H26 SINGLE n 1.092 0.0100 0.978 0.0196 +07D C19 H27 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C19 H28 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C19 H29 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C2 H30 SINGLE n 1.085 0.0150 0.943 0.0155 +07D C9 H31 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C9 H32 SINGLE n 1.092 0.0100 0.969 0.0191 +07D C9 H33 SINGLE n 1.092 0.0100 0.969 0.0191 +07D CAA H34 SINGLE n 1.092 0.0100 0.983 0.0149 +07D CAA H35 SINGLE n 1.092 0.0100 0.983 0.0149 +07D CAC H36 SINGLE n 1.092 0.0100 0.985 0.0107 +07D CAC H37 SINGLE n 1.092 0.0100 0.985 0.0107 +07D CBA H38 SINGLE n 1.092 0.0100 0.985 0.0125 +07D CBA H39 SINGLE n 1.092 0.0100 0.985 0.0125 +07D CBB H40 SINGLE n 1.092 0.0100 0.967 0.0175 +07D CBB H41 SINGLE n 1.092 0.0100 0.967 0.0175 +07D CBB H42 SINGLE n 1.092 0.0100 0.967 0.0175 +07D CBC H43 SINGLE n 1.092 0.0100 0.975 0.0134 +07D CBC H44 SINGLE n 1.092 0.0100 0.975 0.0134 +07D CBC H45 SINGLE n 1.092 0.0100 0.975 0.0134 +07D CBD H46 SINGLE n 1.092 0.0100 0.986 0.0145 +07D CED H47 SINGLE n 1.092 0.0100 0.971 0.0163 +07D CED H48 SINGLE n 1.092 0.0100 0.971 0.0163 +07D CED H49 SINGLE n 1.092 0.0100 0.971 0.0163 +07D CHB H50 SINGLE n 1.085 0.0150 0.948 0.0107 +07D CHC H51 SINGLE n 1.085 0.0150 0.948 0.0107 +07D CHD H52 SINGLE n 1.085 0.0150 0.948 0.0107 +07D CMA H53 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMA H54 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMA H55 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMB H56 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMB H57 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMB H58 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMC H59 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMC H60 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMC H61 SINGLE n 1.092 0.0100 0.971 0.0135 +07D CMD H62 SINGLE n 1.092 0.0100 0.972 0.0113 +07D CMD H63 SINGLE n 1.092 0.0100 0.972 0.0113 +07D CMD H64 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +07D MG NB C1B 127.1020 5.0 +07D MG NB C4B 127.1020 5.0 +07D MG ND C1D 127.2065 5.0 +07D MG ND C4D 127.2065 5.0 +07D MG NA C1A 126.7500 5.0 +07D MG NA C4A 126.7500 5.0 +07D MG NC C1C 127.3755 5.0 +07D MG NC C4C 127.3755 5.0 +07D C3 C4 H1 109.593 1.50 +07D C3 C4 H2 109.593 1.50 +07D C3 C4 H3 109.593 1.50 +07D H1 C4 H2 109.310 2.16 +07D H1 C4 H3 109.310 2.16 +07D H2 C4 H3 109.310 2.16 +07D C6 C5 C3 113.569 3.00 +07D C6 C5 H4 108.900 1.50 +07D C6 C5 H5 108.900 1.50 +07D C3 C5 H4 108.787 1.50 +07D C3 C5 H5 108.787 1.50 +07D H4 C5 H5 107.670 1.50 +07D C5 C6 C7 112.257 3.00 +07D C5 C6 H6 109.163 1.50 +07D C5 C6 H7 109.163 1.50 +07D C7 C6 H6 109.189 1.50 +07D C7 C6 H7 109.189 1.50 +07D H6 C6 H7 107.682 2.95 +07D C6 C7 C8 128.138 1.50 +07D C6 C7 H8 115.645 2.32 +07D C8 C7 H8 116.218 1.50 +07D C7 C8 C10 121.019 1.50 +07D C7 C8 C9 123.875 1.50 +07D C10 C8 C9 115.106 1.50 +07D C8 C10 C11 113.569 3.00 +07D C8 C10 H9 108.787 1.50 +07D C8 C10 H10 108.787 1.50 +07D C11 C10 H9 108.900 1.50 +07D C11 C10 H10 108.900 1.50 +07D H9 C10 H10 107.670 1.50 +07D C15 C13 C12 121.019 1.50 +07D C15 C13 C14 115.106 1.50 +07D C12 C13 C14 123.875 1.50 +07D C13 C15 C16 113.569 3.00 +07D C13 C15 H11 108.787 1.50 +07D C13 C15 H12 108.787 1.50 +07D C16 C15 H11 108.900 1.50 +07D C16 C15 H12 108.900 1.50 +07D H11 C15 H12 107.670 1.50 +07D C16 C17 C18 128.168 1.83 +07D C16 C17 H13 115.670 2.32 +07D C18 C17 H13 116.162 1.50 +07D C18 C20 H14 109.631 1.50 +07D C18 C20 H15 109.631 1.50 +07D C18 C20 H16 109.631 1.50 +07D H14 C20 H15 109.310 2.16 +07D H14 C20 H16 109.310 2.16 +07D H15 C20 H16 109.310 2.16 +07D C2 C1 O2A 109.743 3.00 +07D C2 C1 H17 109.744 1.70 +07D C2 C1 H18 109.744 1.70 +07D O2A C1 H17 109.337 1.50 +07D O2A C1 H18 109.337 1.50 +07D H17 C1 H18 108.530 1.50 +07D C10 C11 C12 112.257 3.00 +07D C10 C11 H19 109.163 1.50 +07D C10 C11 H20 109.163 1.50 +07D C12 C11 H19 109.189 1.50 +07D C12 C11 H20 109.189 1.50 +07D H19 C11 H20 107.682 2.95 +07D C13 C12 C11 128.138 1.50 +07D C13 C12 H21 116.218 1.50 +07D C11 C12 H21 115.645 2.32 +07D C13 C14 H22 109.593 1.50 +07D C13 C14 H23 109.593 1.50 +07D C13 C14 H24 109.593 1.50 +07D H22 C14 H23 109.310 2.16 +07D H22 C14 H24 109.310 2.16 +07D H23 C14 H24 109.310 2.16 +07D C15 C16 C17 112.257 3.00 +07D C15 C16 H25 109.163 1.50 +07D C15 C16 H26 109.163 1.50 +07D C17 C16 H25 109.189 1.50 +07D C17 C16 H26 109.189 1.50 +07D H25 C16 H26 107.682 2.95 +07D C17 C18 C20 122.695 2.79 +07D C17 C18 C19 122.691 2.79 +07D C20 C18 C19 114.605 1.50 +07D C18 C19 H27 109.631 1.50 +07D C18 C19 H28 109.631 1.50 +07D C18 C19 H29 109.631 1.50 +07D H27 C19 H28 109.310 2.16 +07D H27 C19 H29 109.310 2.16 +07D H28 C19 H29 109.310 2.16 +07D C1 C2 C3 126.687 1.50 +07D C1 C2 H30 116.859 3.00 +07D C3 C2 H30 116.454 1.50 +07D C4 C3 C5 115.400 1.50 +07D C4 C3 C2 123.136 3.00 +07D C5 C3 C2 121.464 3.00 +07D C8 C9 H31 109.593 1.50 +07D C8 C9 H32 109.593 1.50 +07D C8 C9 H33 109.593 1.50 +07D H31 C9 H32 109.310 2.16 +07D H31 C9 H33 109.310 2.16 +07D H32 C9 H33 109.310 2.16 +07D C1B NB C4B 105.796 3.00 +07D C1D ND C4D 105.587 1.50 +07D C2A C1A CHA 127.088 3.00 +07D C2A C1A NA 108.803 1.50 +07D CHA C1A NA 124.109 3.00 +07D NB C1B C2B 109.291 1.50 +07D NB C1B CHB 122.477 3.00 +07D C2B C1B CHB 128.232 3.00 +07D C2C C1C CHC 128.506 3.00 +07D C2C C1C NC 108.743 1.50 +07D CHC C1C NC 122.751 3.00 +07D ND C1D C2D 109.276 1.50 +07D ND C1D CHD 122.485 3.00 +07D C2D C1D CHD 128.239 3.00 +07D C1A C2A C3A 107.869 3.00 +07D C1A C2A CAA 125.388 3.00 +07D C3A C2A CAA 126.743 3.00 +07D C1B C2B C3B 108.186 3.00 +07D C1B C2B CMB 125.622 1.50 +07D C3B C2B CMB 126.192 1.55 +07D C1C C2C C3C 108.632 3.00 +07D C1C C2C CMC 126.624 1.50 +07D C3C C2C CMC 124.744 3.00 +07D C1D C2D C3D 107.874 3.00 +07D C1D C2D CMD 126.185 3.00 +07D C3D C2D CMD 125.941 2.54 +07D C2A C3A C4A 107.569 3.00 +07D C2A C3A CMA 124.626 2.45 +07D C4A C3A CMA 127.805 1.50 +07D C2B C3B C4B 107.432 3.00 +07D C2B C3B CAB 128.774 3.00 +07D C4B C3B CAB 123.794 3.00 +07D C2C C3C C4C 108.632 3.00 +07D C2C C3C CAC 125.891 1.50 +07D C4C C3C CAC 125.476 3.00 +07D C2D C3D C4D 108.353 3.00 +07D C2D C3D CAD 143.145 2.44 +07D C4D C3D CAD 108.502 3.00 +07D C3A C4A CHB 128.248 3.00 +07D C3A C4A NA 109.259 1.50 +07D CHB C4A NA 122.493 3.00 +07D NB C4B C3B 109.294 2.29 +07D NB C4B CHC 121.757 3.00 +07D C3B C4B CHC 128.949 3.00 +07D C3C C4C CHD 128.506 3.00 +07D C3C C4C NC 108.743 1.50 +07D CHD C4C NC 122.751 3.00 +07D ND C4D C3D 108.910 3.00 +07D ND C4D CHA 138.251 3.00 +07D C3D C4D CHA 112.839 3.00 +07D C2A CAA CBA 114.394 2.00 +07D C2A CAA H34 109.035 1.50 +07D C2A CAA H35 109.035 1.50 +07D CBA CAA H34 108.631 1.50 +07D CBA CAA H35 108.631 1.50 +07D H34 CAA H35 107.419 2.31 +07D C3B CAB CBB 119.704 1.52 +07D C3B CAB OBB 120.779 1.85 +07D CBB CAB OBB 119.517 1.72 +07D C3C CAC CBC 112.705 1.50 +07D C3C CAC H36 109.068 1.50 +07D C3C CAC H37 109.068 1.50 +07D CBC CAC H36 108.996 1.50 +07D CBC CAC H37 108.996 1.50 +07D H36 CAC H37 107.849 1.50 +07D C3D CAD CBD 106.575 1.50 +07D C3D CAD OBD 130.496 1.50 +07D CBD CAD OBD 122.928 1.50 +07D CAA CBA CGA 113.785 2.65 +07D CAA CBA H38 108.790 1.50 +07D CAA CBA H39 108.790 1.50 +07D CGA CBA H38 109.053 1.50 +07D CGA CBA H39 109.053 1.50 +07D H38 CBA H39 107.505 1.50 +07D CAB CBB H40 109.479 1.50 +07D CAB CBB H41 109.479 1.50 +07D CAB CBB H42 109.479 1.50 +07D H40 CBB H41 109.388 2.41 +07D H40 CBB H42 109.388 2.41 +07D H41 CBB H42 109.388 2.41 +07D CAC CBC H43 109.532 1.50 +07D CAC CBC H44 109.532 1.50 +07D CAC CBC H45 109.532 1.50 +07D H43 CBC H44 109.323 2.47 +07D H43 CBC H45 109.323 2.47 +07D H44 CBC H45 109.323 2.47 +07D CAD CBD CGD 108.936 3.00 +07D CAD CBD CHA 104.366 1.50 +07D CAD CBD H46 112.478 3.00 +07D CGD CBD CHA 112.645 1.50 +07D CGD CBD H46 108.862 1.97 +07D CHA CBD H46 109.295 1.50 +07D O2D CED H47 109.385 1.50 +07D O2D CED H48 109.385 1.50 +07D O2D CED H49 109.385 1.50 +07D H47 CED H48 109.526 2.98 +07D H47 CED H49 109.526 2.98 +07D H48 CED H49 109.526 2.98 +07D CBA CGA O1A 125.323 1.50 +07D CBA CGA O2A 111.612 3.00 +07D O1A CGA O2A 123.065 1.56 +07D CBD CGD O1D 124.240 1.50 +07D CBD CGD O2D 111.943 1.50 +07D O1D CGD O2D 123.817 1.75 +07D C1A CHA C4D 127.812 3.00 +07D C1A CHA CBD 123.255 3.00 +07D C4D CHA CBD 108.933 1.50 +07D C1B CHB C4A 124.237 3.00 +07D C1B CHB H50 117.882 3.00 +07D C4A CHB H50 117.882 3.00 +07D C1C CHC C4B 124.237 3.00 +07D C1C CHC H51 117.882 3.00 +07D C4B CHC H51 117.882 3.00 +07D C1D CHD C4C 124.237 3.00 +07D C1D CHD H52 117.882 3.00 +07D C4C CHD H52 117.882 3.00 +07D C3A CMA H53 109.572 1.50 +07D C3A CMA H54 109.572 1.50 +07D C3A CMA H55 109.572 1.50 +07D H53 CMA H54 109.322 1.87 +07D H53 CMA H55 109.322 1.87 +07D H54 CMA H55 109.322 1.87 +07D C2B CMB H56 109.572 1.50 +07D C2B CMB H57 109.572 1.50 +07D C2B CMB H58 109.572 1.50 +07D H56 CMB H57 109.322 1.87 +07D H56 CMB H58 109.322 1.87 +07D H57 CMB H58 109.322 1.87 +07D C2C CMC H59 109.572 1.50 +07D C2C CMC H60 109.572 1.50 +07D C2C CMC H61 109.572 1.50 +07D H59 CMC H60 109.322 1.87 +07D H59 CMC H61 109.322 1.87 +07D H60 CMC H61 109.322 1.87 +07D C2D CMD H62 109.553 1.50 +07D C2D CMD H63 109.553 1.50 +07D C2D CMD H64 109.553 1.50 +07D H62 CMD H63 109.464 1.50 +07D H62 CMD H64 109.464 1.50 +07D H63 CMD H64 109.464 1.50 +07D C1A NA C4A 106.500 1.50 +07D C1C NC C4C 105.249 3.00 +07D C1 O2A CGA 116.186 3.00 +07D CED O2D CGD 116.110 1.50 +07D NB MG ND 180.0 5.0 +07D NB MG NA 90.0 5.0 +07D NB MG NC 90.0 5.0 +07D ND MG NA 90.0 5.0 +07D ND MG NC 90.0 5.0 +07D NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +07D sp2_sp3_1 C5 C3 C4 H1 0.000 20.0 6 +07D sp2_sp3_2 C3 C2 C1 O2A 120.000 20.0 6 +07D sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +07D sp2_sp3_4 C13 C12 C11 C10 120.000 20.0 6 +07D sp2_sp3_5 C17 C18 C19 H27 0.000 20.0 6 +07D sp2_sp2_1 C1 C2 C3 C4 0.000 5.0 2 +07D sp2_sp3_6 C4 C3 C5 C6 120.000 20.0 6 +07D sp3_sp3_1 C3 C5 C6 C7 180.000 10.0 3 +07D const_0 CHB C1B NB C4B 180.000 0.0 1 +07D const_1 CHC C4B NB C1B 180.000 0.0 1 +07D const_2 CHD C1D ND C4D 180.000 0.0 1 +07D const_3 C3D C4D ND C1D 0.000 0.0 1 +07D const_4 CHA C1A C2A CAA 0.000 0.0 1 +07D sp2_sp2_2 C2A C1A CHA C4D 0.000 5.0 2 +07D const_5 C2A C1A NA C4A 0.000 0.0 1 +07D const_6 CHB C1B C2B CMB 0.000 0.0 1 +07D sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +07D const_7 CHC C1C C2C CMC 0.000 0.0 1 +07D sp2_sp2_4 C2C C1C CHC C4B 180.000 5.0 2 +07D const_8 CHC C1C NC C4C 180.000 0.0 1 +07D const_9 CHD C1D C2D CMD 0.000 0.0 1 +07D sp2_sp2_5 ND C1D CHD C4C 0.000 5.0 2 +07D const_10 CAA C2A C3A CMA 0.000 0.0 1 +07D sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +07D const_11 CMB C2B C3B CAB 0.000 0.0 1 +07D sp2_sp3_8 C1B C2B CMB H56 150.000 20.0 6 +07D const_12 CMC C2C C3C CAC 0.000 0.0 1 +07D sp2_sp3_9 C1C C2C CMC H59 150.000 20.0 6 +07D const_13 CMD C2D C3D C4D 180.000 0.0 1 +07D sp2_sp3_10 C1D C2D CMD H62 150.000 20.0 6 +07D sp2_sp3_11 C8 C7 C6 C5 120.000 20.0 6 +07D const_14 CMA C3A C4A CHB 0.000 0.0 1 +07D sp2_sp3_12 C2A C3A CMA H53 150.000 20.0 6 +07D const_15 CAB C3B C4B CHC 0.000 0.0 1 +07D sp2_sp2_6 C2B C3B CAB CBB 180.000 5.0 2 +07D const_16 CAC C3C C4C CHD 0.000 0.0 1 +07D sp2_sp3_13 C2C C3C CAC CBC -90.000 20.0 6 +07D const_17 C2D C3D C4D ND 0.000 0.0 1 +07D sp2_sp2_7 C2D C3D CAD OBD 0.000 5.0 1 +07D sp2_sp2_8 C3A C4A CHB C1B 180.000 5.0 2 +07D const_18 CHB C4A NA C1A 180.000 0.0 1 +07D sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +07D sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +07D const_19 CHD C4C NC C1C 180.000 0.0 1 +07D sp2_sp2_11 ND C4D CHA C1A 0.000 5.0 1 +07D sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +07D sp2_sp3_14 OBB CAB CBB H40 180.000 20.0 6 +07D sp2_sp2_12 C6 C7 C8 C10 180.000 5.0 2 +07D sp3_sp3_3 C3C CAC CBC H43 180.000 10.0 3 +07D sp2_sp3_15 OBD CAD CBD CGD -60.000 20.0 6 +07D sp2_sp3_16 O1A CGA CBA CAA 120.000 20.0 6 +07D sp2_sp3_17 O1D CGD CBD CAD 0.000 20.0 6 +07D sp2_sp3_18 C1A CHA CBD CGD -60.000 20.0 6 +07D sp2_sp3_19 H47 CED O2D CGD -60.000 20.0 3 +07D sp2_sp2_13 CBA CGA O2A C1 180.000 5.0 2 +07D sp2_sp2_14 O1D CGD O2D CED 0.000 5.0 2 +07D sp2_sp3_20 C7 C8 C9 H31 0.000 20.0 6 +07D sp2_sp3_21 C7 C8 C10 C11 120.000 20.0 6 +07D sp3_sp3_4 C8 C10 C11 C12 180.000 10.0 3 +07D sp2_sp2_15 C11 C12 C13 C15 180.000 5.0 2 +07D sp2_sp3_22 C15 C13 C14 H22 0.000 20.0 6 +07D sp2_sp3_23 C12 C13 C15 C16 120.000 20.0 6 +07D sp3_sp3_5 C13 C15 C16 C17 180.000 10.0 3 +07D sp2_sp3_24 C18 C17 C16 C15 120.000 20.0 6 +07D sp2_sp2_16 C16 C17 C18 C20 180.000 5.0 2 +07D sp2_sp3_25 C17 C18 C20 H14 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +07D chir_1 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +07D plan-21 MG 0.060 +07D plan-21 NB 0.060 +07D plan-21 C1B 0.060 +07D plan-21 C4B 0.060 +07D plan-22 MG 0.060 +07D plan-22 ND 0.060 +07D plan-22 C1D 0.060 +07D plan-22 C4D 0.060 +07D plan-23 MG 0.060 +07D plan-23 NA 0.060 +07D plan-23 C1A 0.060 +07D plan-23 C4A 0.060 +07D plan-24 MG 0.060 +07D plan-24 NC 0.060 +07D plan-24 C1C 0.060 +07D plan-24 C4C 0.060 +07D plan-1 C1B 0.020 +07D plan-1 C2B 0.020 +07D plan-1 C3B 0.020 +07D plan-1 C4B 0.020 +07D plan-1 CAB 0.020 +07D plan-1 CHB 0.020 +07D plan-1 CHC 0.020 +07D plan-1 CMB 0.020 +07D plan-1 NB 0.020 +07D plan-2 C1D 0.020 +07D plan-2 C2D 0.020 +07D plan-2 C3D 0.020 +07D plan-2 C4D 0.020 +07D plan-2 CAD 0.020 +07D plan-2 CHA 0.020 +07D plan-2 CHD 0.020 +07D plan-2 CMD 0.020 +07D plan-2 ND 0.020 +07D plan-3 C1A 0.020 +07D plan-3 C2A 0.020 +07D plan-3 C3A 0.020 +07D plan-3 C4A 0.020 +07D plan-3 CAA 0.020 +07D plan-3 CHA 0.020 +07D plan-3 CHB 0.020 +07D plan-3 CMA 0.020 +07D plan-3 NA 0.020 +07D plan-4 C1C 0.020 +07D plan-4 C2C 0.020 +07D plan-4 C3C 0.020 +07D plan-4 C4C 0.020 +07D plan-4 CAC 0.020 +07D plan-4 CHC 0.020 +07D plan-4 CHD 0.020 +07D plan-4 CMC 0.020 +07D plan-4 NC 0.020 +07D plan-5 C6 0.020 +07D plan-5 C7 0.020 +07D plan-5 C8 0.020 +07D plan-5 H8 0.020 +07D plan-6 C10 0.020 +07D plan-6 C7 0.020 +07D plan-6 C8 0.020 +07D plan-6 C9 0.020 +07D plan-7 C12 0.020 +07D plan-7 C13 0.020 +07D plan-7 C14 0.020 +07D plan-7 C15 0.020 +07D plan-8 C16 0.020 +07D plan-8 C17 0.020 +07D plan-8 C18 0.020 +07D plan-8 H13 0.020 +07D plan-9 C11 0.020 +07D plan-9 C12 0.020 +07D plan-9 C13 0.020 +07D plan-9 H21 0.020 +07D plan-10 C17 0.020 +07D plan-10 C18 0.020 +07D plan-10 C19 0.020 +07D plan-10 C20 0.020 +07D plan-11 C1 0.020 +07D plan-11 C2 0.020 +07D plan-11 C3 0.020 +07D plan-11 H30 0.020 +07D plan-12 C2 0.020 +07D plan-12 C3 0.020 +07D plan-12 C4 0.020 +07D plan-12 C5 0.020 +07D plan-13 C3B 0.020 +07D plan-13 CAB 0.020 +07D plan-13 CBB 0.020 +07D plan-13 OBB 0.020 +07D plan-14 C3D 0.020 +07D plan-14 CAD 0.020 +07D plan-14 CBD 0.020 +07D plan-14 OBD 0.020 +07D plan-15 CBA 0.020 +07D plan-15 CGA 0.020 +07D plan-15 O1A 0.020 +07D plan-15 O2A 0.020 +07D plan-16 CBD 0.020 +07D plan-16 CGD 0.020 +07D plan-16 O1D 0.020 +07D plan-16 O2D 0.020 +07D plan-17 C1A 0.020 +07D plan-17 C4D 0.020 +07D plan-17 CBD 0.020 +07D plan-17 CHA 0.020 +07D plan-18 C1B 0.020 +07D plan-18 C4A 0.020 +07D plan-18 CHB 0.020 +07D plan-18 H50 0.020 +07D plan-19 C1C 0.020 +07D plan-19 C4B 0.020 +07D plan-19 CHC 0.020 +07D plan-19 H51 0.020 +07D plan-20 C1D 0.020 +07D plan-20 C4C 0.020 +07D plan-20 CHD 0.020 +07D plan-20 H52 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +07D ring-1 NB YES +07D ring-1 C1B YES +07D ring-1 C2B YES +07D ring-1 C3B YES +07D ring-1 C4B YES +07D ring-2 ND YES +07D ring-2 C1D YES +07D ring-2 C2D YES +07D ring-2 C3D YES +07D ring-2 C4D YES +07D ring-3 C1A YES +07D ring-3 C2A YES +07D ring-3 C3A YES +07D ring-3 C4A YES +07D ring-3 NA YES +07D ring-4 C1C YES +07D ring-4 C2C YES +07D ring-4 C3C YES +07D ring-4 C4C YES +07D ring-4 NC YES +07D ring-5 C3D NO +07D ring-5 C4D NO +07D ring-5 CAD NO +07D ring-5 CBD NO +07D ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +07D acedrg 311 'dictionary generator' +07D 'acedrg_database' 12 'data source' +07D rdkit 2019.09.1 'Chemoinformatics tool' +07D servalcat 0.4.93 'optimization tool' +07D metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/08T.cif b/0/08T.cif index 6bcac7b38e..bf2a74237f 100644 --- a/0/08T.cif +++ b/0/08T.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 08T 08T . NON-POLYMER 42 30 . data_comp_08T - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,49 +20,49 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -08T BE BE BE BE 4.00 16.404 -45.642 43.897 -08T PA PA P P 0 21.511 -46.298 41.942 -08T PB PB P P 0 19.070 -47.209 43.319 -08T "C5'" C5' C CH2 0 20.893 -44.786 39.887 -08T "O5'" O5' O O2 0 21.693 -44.951 41.095 -08T "C4'" C4' C CH1 0 21.438 -43.649 39.051 -08T "O4'" O4' O O2 0 21.559 -42.464 39.865 -08T "C3'" C3' C CH1 0 22.838 -43.851 38.456 -08T "O3'" O3' O OH1 0 22.731 -44.571 37.233 -08T "C2'" C2' C CH1 0 23.341 -42.410 38.279 -08T "O2'" O2' O OH1 0 22.963 -41.844 37.038 -08T "C1'" C1' C CH1 0 22.675 -41.678 39.452 -08T N1 N1 N NRD6 0 26.538 -38.845 41.309 -08T O1A O1A O OP -1 22.337 -46.195 43.172 -08T O1B O1B O O 0 18.840 -48.473 42.514 -08T F1 F1 F F -1 15.193 -46.568 43.614 -08T C2 C2 C CR16 0 25.871 -38.815 40.150 -08T O2A O2A O O 0 21.725 -47.490 41.082 -08T O2B O2B O OP -1 19.883 -47.456 44.575 -08T F2 F2 F F -1 16.324 -44.394 42.982 -08T N3 N3 N NRD6 0 24.873 -39.587 39.735 -08T O3A O3A O O2 0 19.973 -46.241 42.386 -08T O3B O3B O OP -1 17.787 -46.450 43.595 -08T F3 F3 F F -1 16.379 -45.198 45.382 -08T C4 C4 C CR56 0 24.546 -40.499 40.667 -08T C5 C5 C CR56 0 25.141 -40.652 41.905 -08T C6 C6 C CR6 0 26.191 -39.773 42.234 -08T N6 N6 N NH2 0 26.851 -39.809 43.392 -08T N7 N7 N NRD5 0 24.551 -41.693 42.606 -08T C8 C8 C CR15 0 23.629 -42.141 41.789 -08T N9 N9 N NR5 0 23.569 -41.464 40.595 -08T H1 H1 H H 0 20.905 -45.624 39.356 -08T H2 H2 H H 0 19.954 -44.590 40.135 -08T H3 H3 H H 0 20.793 -43.474 38.317 -08T H4 H4 H H 0 23.429 -44.342 39.086 -08T H5 H5 H H 0 23.493 -44.789 36.951 -08T H6 H6 H H 0 24.327 -42.382 38.384 -08T H7 H7 H H 0 23.370 -41.119 36.906 -08T H8 H8 H H 0 22.335 -40.778 39.127 -08T H10 H10 H H 0 26.151 -38.149 39.539 -08T H12 H12 H H 0 27.502 -39.237 43.550 -08T H13 H13 H H 0 26.636 -40.407 44.002 -08T H14 H14 H H 0 23.059 -42.858 42.001 +08T BE BE BE BE 4.00 15.982 -44.636 44.163 +08T PA PA P P 0 20.275 -45.545 41.305 +08T PB PB P P 0 18.478 -45.070 43.585 +08T "C5'" C5' C CH2 0 20.267 -43.692 39.438 +08T "O5'" O5' O O2 0 21.004 -44.369 40.500 +08T "C4'" C4' C CH1 0 21.192 -42.761 38.684 +08T "O4'" O4' O O2 0 21.731 -41.795 39.609 +08T "C3'" C3' C CH1 0 22.404 -43.418 38.003 +08T "O3'" O3' O OH1 0 22.097 -43.617 36.626 +08T "C2'" C2' C CH1 0 23.570 -42.440 38.232 +08T "O2'" O2' O OH1 0 23.825 -41.632 37.099 +08T "C1'" C1' C CH1 0 23.125 -41.578 39.422 +08T N1 N1 N NRD6 0 27.564 -41.163 42.005 +08T O1A O1A O OP -1 21.255 -46.144 42.245 +08T O1B O1B O O 0 17.873 -46.452 43.434 +08T F1 F1 F F -1 16.103 -45.574 45.392 +08T C2 C2 C CR16 0 27.207 -40.811 40.765 +08T O2A O2A O O 0 19.569 -46.476 40.387 +08T O2B O2B O OP -1 19.574 -45.026 44.631 +08T F2 F2 F F -1 15.440 -45.436 42.950 +08T N3 N3 N NRD6 0 26.034 -40.951 40.157 +08T O3A O3A O O2 0 19.196 -44.739 42.171 +08T O3B O3B O OP -1 17.433 -43.990 43.791 +08T F3 F3 F F -1 14.991 -43.492 44.497 +08T C4 C4 C CR56 0 25.134 -41.537 40.966 +08T C5 C5 C CR56 0 25.357 -41.956 42.265 +08T C6 C6 C CR6 0 26.642 -41.755 42.803 +08T N6 N6 N NH2 0 26.989 -42.107 44.041 +08T N7 N7 N NRD5 0 24.209 -42.517 42.802 +08T C8 C8 C CR15 0 23.331 -42.427 41.833 +08T N9 N9 N NR5 0 23.823 -41.850 40.687 +08T H1 H1 H H 0 19.887 -44.359 38.811 +08T H2 H2 H H 0 19.521 -43.170 39.829 +08T H3 H3 H H 0 20.656 -42.284 38.001 +08T H4 H4 H H 0 22.625 -44.292 38.416 +08T H5 H5 H H 0 22.691 -44.079 36.251 +08T H6 H6 H H 0 24.385 -42.947 38.480 +08T H7 H7 H H 0 24.563 -41.233 37.178 +08T H8 H8 H H 0 23.257 -40.599 39.183 +08T H10 H10 H H 0 27.886 -40.403 40.248 +08T H12 H12 H H 0 27.807 -41.956 44.333 +08T H13 H13 H H 0 26.400 -42.492 44.571 +08T H14 H14 H H 0 22.446 -42.731 41.916 loop_ _chem_comp_acedrg.comp_id @@ -122,10 +121,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -08T F1 BE SING n 1.55 0.03 1.55 0.03 -08T BE F3 SING n 1.55 0.03 1.55 0.03 -08T O3B BE SING n 1.63 0.03 1.63 0.03 -08T BE F2 SING n 1.55 0.03 1.55 0.03 +08T F1 BE SINGLE n 1.55 0.03 1.55 0.03 +08T BE F3 SINGLE n 1.55 0.03 1.55 0.03 +08T O3B BE SINGLE n 1.63 0.03 1.63 0.03 +08T BE F2 SINGLE n 1.55 0.03 1.55 0.03 08T "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 08T "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 08T "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 @@ -175,7 +174,7 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -08T BE O3B PB 180.00 5.0 +08T BE O3B PB 109.47 5.0 08T O2A PA "O5'" 109.340 2.31 08T O2A PA O1A 118.805 3.00 08T O2A PA O3A 109.053 3.00 @@ -247,12 +246,12 @@ _chem_comp_angle.value_angle_esd 08T "C1'" N9 C4 126.969 2.94 08T "C1'" N9 C8 127.072 3.00 08T C4 N9 C8 105.958 1.50 -08T F1 BE F2 109.471 5.0 -08T F1 BE O3B 109.471 5.0 -08T F1 BE F3 109.471 5.0 -08T F2 BE O3B 109.471 5.0 -08T F2 BE F3 109.471 5.0 -08T O3B BE F3 109.471 5.0 +08T F1 BE F2 109.47 5.0 +08T F1 BE O3B 109.47 5.0 +08T F1 BE F3 109.47 5.0 +08T F2 BE O3B 109.47 5.0 +08T F2 BE F3 109.47 5.0 +08T O3B BE F3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -264,35 +263,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -08T sp3_sp3_57 PB O3A PA O2A 60.000 10.0 3 -08T sp3_sp3_54 "C5'" "O5'" PA O2A 60.000 10.0 3 -08T sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 -08T const_sp2_sp2_1 N3 C2 N1 C6 0.000 0.0 1 -08T const_27 C5 C6 N1 C2 0.000 0.0 1 -08T const_sp2_sp2_3 N1 C2 N3 C4 0.000 0.0 1 -08T const_sp2_sp2_5 C5 C4 N3 C2 0.000 0.0 1 -08T sp3_sp3_60 PA O3A PB O1B 60.000 10.0 3 -08T const_sp2_sp2_7 N3 C4 C5 C6 0.000 0.0 1 -08T const_10 N9 C4 C5 N7 0.000 0.0 1 -08T const_15 C5 C4 N9 C8 0.000 0.0 1 -08T const_18 N3 C4 N9 "C1'" 0.000 0.0 1 -08T const_11 C4 C5 C6 N1 0.000 0.0 1 -08T const_14 N7 C5 C6 N6 0.000 0.0 1 -08T const_25 C4 C5 N7 C8 0.000 0.0 1 -08T sp2_sp2_29 C5 C6 N6 H12 180.000 5.0 2 -08T sp2_sp2_32 N1 C6 N6 H13 180.000 5.0 2 -08T const_23 N9 C8 N7 C5 0.000 0.0 1 -08T const_19 N7 C8 N9 C4 0.000 0.0 1 -08T const_22 H14 C8 N9 "C1'" 0.000 0.0 1 -08T sp3_sp3_49 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -08T sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -08T sp3_sp3_47 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -08T sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -08T sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -08T sp3_sp3_31 "C4'" "C3'" "O3'" H5 180.000 10.0 3 -08T sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -08T sp3_sp3_20 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -08T sp3_sp3_34 "C3'" "C2'" "O2'" H7 180.000 10.0 3 +08T sp3_sp3_1 PB O3A PA O2A 60.000 10.0 3 +08T sp3_sp3_2 "C5'" "O5'" PA O2A 60.000 10.0 3 +08T sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +08T const_0 N3 C2 N1 C6 0.000 0.0 1 +08T const_1 N6 C6 N1 C2 180.000 0.0 1 +08T const_2 N1 C2 N3 C4 0.000 0.0 1 +08T const_3 N9 C4 N3 C2 180.000 0.0 1 +08T sp3_sp3_3 PA O3A PB O1B 60.000 10.0 3 +08T const_4 N3 C4 C5 C6 0.000 0.0 1 +08T const_5 N3 C4 N9 "C1'" 0.000 0.0 1 +08T const_6 C4 C5 C6 N6 180.000 0.0 1 +08T const_7 C4 C5 N7 C8 0.000 0.0 1 +08T sp2_sp2_1 N1 C6 N6 H12 0.000 5.0 2 +08T const_8 N9 C8 N7 C5 0.000 0.0 1 +08T const_9 N7 C8 N9 "C1'" 180.000 0.0 1 +08T sp3_sp3_4 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +08T sp3_sp3_5 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +08T sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +08T sp3_sp3_7 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +08T sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +08T sp3_sp3_9 "C4'" "C3'" "O3'" H5 180.000 10.0 3 +08T sp3_sp3_10 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +08T sp3_sp3_11 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +08T sp3_sp3_12 "C3'" "C2'" "O2'" H7 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -303,11 +297,11 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 08T chir_1 PA O3A "O5'" O1A both -08T chir_2 "C4'" "O4'" "C3'" "C5'" negative -08T chir_3 "C3'" "O3'" "C4'" "C2'" positive -08T chir_4 "C2'" "O2'" "C1'" "C3'" negative -08T chir_5 "C1'" "O4'" N9 "C2'" negative -08T chir_6 PB O3A O3B O2B both +08T chir_2 PB O3A O3B O2B both +08T chir_3 "C4'" "O4'" "C3'" "C5'" negative +08T chir_4 "C3'" "O3'" "C4'" "C2'" positive +08T chir_5 "C2'" "O2'" "C1'" "C3'" negative +08T chir_6 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -365,14 +359,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -08T acedrg 287 "dictionary generator" -08T acedrg_database 12 "data source" -08T rdkit 2019.09.1 "Chemoinformatics tool" -08T servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -08T servalcat 0.4.62 'optimization tool' +08T acedrg 311 'dictionary generator' +08T 'acedrg_database' 12 'data source' +08T rdkit 2019.09.1 'Chemoinformatics tool' +08T servalcat 0.4.93 'optimization tool' +08T metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0H2.cif b/0/0H2.cif index 0a6d03b427..fb85817497 100644 --- a/0/0H2.cif +++ b/0/0H2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 0H2 0H2 . NON-POLYMER 48 29 . data_comp_0H2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0H2 RU1 RU1 RU RU 2.00 11.732 33.831 -17.275 -0H2 O47 O47 O O 0 16.461 36.491 -12.684 -0H2 C45 C45 C CR5 0 15.471 35.783 -12.698 -0H2 C26 C26 C CR56 0 14.705 35.308 -13.888 -0H2 N46 N46 N NR15 0 14.841 35.253 -11.589 -0H2 C27 C27 C CR5 0 13.739 34.514 -11.985 -0H2 O28 O28 O O 0 12.987 33.934 -11.223 -0H2 C29 C29 C CR56 0 13.629 34.540 -13.394 -0H2 C30 C30 C CR16 0 12.712 33.971 -14.279 -0H2 C32 C32 C CSP -1 12.876 34.165 -15.649 -0H2 C34 C34 C CR6 0 14.011 34.824 -16.151 -0H2 C25 C25 C CR16 0 14.871 35.476 -15.257 -0H2 C35 C35 C CR6 0 14.228 34.812 -17.624 -0H2 N49 N49 N NRD6 0 13.133 35.037 -18.384 -0H2 C40 C40 C CR16 0 13.293 35.034 -19.716 -0H2 C39 C39 C CR16 0 14.495 34.798 -20.342 -0H2 C38 C38 C CR16 0 15.601 34.558 -19.567 -0H2 C37 C37 C CR16 0 15.475 34.557 -18.193 -0H2 N23 N23 N NSP -1 10.607 35.588 -16.941 -0H2 C24 C24 C CSP 0 9.981 36.550 -16.752 -0H2 S44 S44 S S1 0 9.045 37.860 -16.527 -0H2 S2 S2 S S2 0 10.484 33.266 -19.113 -0H2 C7 C7 C CH2 0 8.799 32.835 -18.571 -0H2 C8 C8 C CH2 0 8.619 32.721 -17.089 -0H2 S9 S9 S S2 0 10.161 32.624 -16.132 -0H2 C10 C10 C CH2 0 10.624 30.868 -16.216 -0H2 C6 C6 C CH2 0 12.068 30.627 -16.524 -0H2 S5 S5 S S2 0 12.837 31.864 -17.611 -0H2 C4 C4 C CH2 0 12.456 31.268 -19.284 -0H2 C3 C3 C CH2 0 11.159 31.746 -19.860 -0H2 H1 H1 H H 0 15.098 35.370 -10.757 -0H2 H2 H2 H H 0 12.023 33.479 -13.939 -0H2 H3 H3 H H 0 15.585 35.991 -15.592 -0H2 H4 H4 H H 0 12.533 35.199 -20.251 -0H2 H5 H5 H H 0 14.556 34.801 -21.283 -0H2 H6 H6 H H 0 16.438 34.393 -19.968 -0H2 H7 H7 H H 0 16.225 34.396 -17.645 -0H2 H12 H12 H H 0 8.540 31.988 -18.983 -0H2 H13 H13 H H 0 8.184 33.519 -18.902 -0H2 H14 H14 H H 0 8.086 31.923 -16.901 -0H2 H15 H15 H H 0 8.110 33.496 -16.778 -0H2 H16 H16 H H 0 10.083 30.430 -16.903 -0H2 H17 H17 H H 0 10.412 30.449 -15.358 -0H2 H18 H18 H H 0 12.565 30.603 -15.682 -0H2 H19 H19 H H 0 12.156 29.747 -16.943 -0H2 H20 H20 H H 0 13.178 31.545 -19.883 -0H2 H21 H21 H H 0 12.448 30.290 -19.272 -0H2 H22 H22 H H 0 11.285 31.901 -20.817 -0H2 H23 H23 H H 0 10.503 31.027 -19.765 +0H2 RU1 RU1 RU RU 2.00 11.694 33.734 -17.322 +0H2 O47 O47 O O 0 16.795 35.835 -12.627 +0H2 C45 C45 C CR5 0 15.680 35.354 -12.677 +0H2 C26 C26 C CR56 0 14.851 35.063 -13.869 +0H2 N46 N46 N NR15 0 14.925 34.965 -11.587 +0H2 C27 C27 C CR5 0 13.694 34.452 -11.955 +0H2 O28 O28 O O 0 12.840 34.039 -11.188 +0H2 C29 C29 C CR56 0 13.656 34.520 -13.433 +0H2 C30 C30 C CR16 0 12.695 34.157 -14.372 +0H2 C32 C32 C CR6 -1 12.951 34.342 -15.728 +0H2 C34 C34 C CR6 0 14.161 34.895 -16.158 +0H2 C25 C25 C CR16 0 15.125 35.257 -15.205 +0H2 C35 C35 C CR6 0 14.358 35.063 -17.634 +0H2 N49 N49 N NRD6 1 13.328 34.629 -18.395 +0H2 C40 C40 C CR16 0 13.429 34.750 -19.728 +0H2 C39 C39 C CR16 0 14.521 35.288 -20.363 +0H2 C38 C38 C CR16 0 15.567 35.730 -19.597 +0H2 C37 C37 C CR16 0 15.495 35.622 -18.223 +0H2 N23 N23 N NSP -1 10.697 35.587 -17.331 +0H2 C24 C24 C CSP 0 10.037 36.569 -17.450 +0H2 S44 S44 S S1 0 9.014 37.874 -17.289 +0H2 S2 S2 S S2 0 10.430 33.024 -19.115 +0H2 C7 C7 C CH2 0 8.868 32.276 -18.561 +0H2 C8 C8 C CH2 0 8.553 32.532 -17.123 +0H2 S9 S9 S S2 0 10.025 32.732 -16.080 +0H2 C10 C10 C CH2 0 10.542 31.026 -15.713 +0H2 C6 C6 C CH2 0 11.984 30.742 -15.995 +0H2 S5 S5 S S2 0 12.679 31.681 -17.388 +0H2 C4 C4 C CH2 0 12.087 30.792 -18.862 +0H2 C3 C3 C CH2 0 11.350 31.641 -19.851 +0H2 H1 H1 H H 0 15.197 35.035 -10.752 +0H2 H2 H2 H H 0 11.880 33.787 -14.085 +0H2 H3 H3 H H 0 15.947 35.629 -15.472 +0H2 H4 H4 H H 0 12.712 34.447 -20.257 +0H2 H5 H5 H H 0 14.549 35.352 -21.304 +0H2 H6 H6 H H 0 16.331 36.104 -20.003 +0H2 H7 H7 H H 0 16.210 35.924 -17.694 +0H2 H12 H12 H H 0 8.911 31.309 -18.705 +0H2 H13 H13 H H 0 8.141 32.629 -19.111 +0H2 H14 H14 H H 0 8.023 31.787 -16.776 +0H2 H15 H15 H H 0 8.011 33.344 -17.057 +0H2 H16 H16 H H 0 9.995 30.409 -16.239 +0H2 H17 H17 H H 0 10.367 30.845 -14.768 +0H2 H18 H18 H H 0 12.506 30.944 -15.193 +0H2 H19 H19 H H 0 12.085 29.788 -16.183 +0H2 H20 H20 H H 0 12.856 30.389 -19.311 +0H2 H21 H21 H H 0 11.497 30.066 -18.578 +0H2 H22 H22 H H 0 11.992 32.002 -20.494 +0H2 H23 H23 H H 0 10.721 31.076 -20.342 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -0H2 O47 O(C[5]C[5,6]N[5]) -0H2 C45 C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>} -0H2 C26 C[5,6](C[5,6]C[5]C[6])(C[5]N[5]O)(C[6]C[6]H){1|C<2>,1|C<3>,1|O<1>,2|H<1>} -0H2 N46 N[5](C[5]C[5,6]O)2(H){2|C<3>} -0H2 C27 C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(O){1|C<2>,1|C<3>,1|H<1>,1|O<1>} -0H2 O28 O(C[5]C[5,6]N[5]) -0H2 C29 C[5,6](C[5,6]C[5]C[6])(C[5]N[5]O)(C[6]C[6]H){1|C<3>,1|O<1>,2|H<1>} -0H2 C30 C[6](C[5,6]C[5,6]C[5])(C[6]C[6])(H){1|N<3>,1|O<1>,3|C<3>} -0H2 C32 C[6](C[6]C[6a]C[6])(C[6]C[5,6]H){1|H<1>,1|N<2>,3|C<3>} -0H2 C34 C[6](C[6a]C[6a]N[6a])(C[6]C[5,6]H)(C[6]C[6]){2|H<1>,4|C<3>} -0H2 C25 C[6](C[5,6]C[5,6]C[5])(C[6]C[6a]C[6])(H){1|N<2>,1|N<3>,1|O<1>,3|C<3>} -0H2 C35 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(C[6]C[6]2){3|C<3>,3|H<1>} -0H2 N49 N[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +0H2 O47 O(C[5]C[5,6a]N[5]) +0H2 C45 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>} +0H2 C26 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<2>,1|C<3>,1|O<1>,2|H<1>} +0H2 N46 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +0H2 C27 C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<2>,1|C<3>,1|H<1>,1|O<1>} +0H2 O28 O(C[5]C[5,6a]N[5]) +0H2 C29 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]O){1|C<3>,1|O<1>,2|H<1>} +0H2 C30 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a])(H){1|N<3>,1|O<1>,3|C<3>} +0H2 C32 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,3|C<3>} +0H2 C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[5,6a]H)(C[6a]C[6a]){2|H<1>,4|C<3>} +0H2 C25 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(H){1|N<2>,1|N<3>,1|O<1>,3|C<3>} +0H2 C35 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +0H2 N49 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} 0H2 C40 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} 0H2 C39 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} 0H2 C38 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} -0H2 C37 C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +0H2 C37 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} 0H2 N23 N(CS) 0H2 C24 C(N)(S) 0H2 S44 S(CN) @@ -105,8 +104,8 @@ _chem_comp_acedrg.atom_type 0H2 C4 C(CHHS)(SC)(H)2 0H2 C3 C(CHHS)(SC)(H)2 0H2 H1 H(N[5]C[5]2) -0H2 H2 H(C[6]C[5,6]C[6]) -0H2 H3 H(C[6]C[5,6]C[6]) +0H2 H2 H(C[6a]C[5,6a]C[6a]) +0H2 H3 H(C[6a]C[5,6a]C[6a]) 0H2 H4 H(C[6a]C[6a]N[6a]) 0H2 H5 H(C[6a]C[6a]2) 0H2 H6 H(C[6a]C[6a]2) @@ -134,49 +133,49 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0H2 S2 RU1 SING n 2.31 0.06 2.31 0.06 -0H2 N49 RU1 SING n 2.11 0.07 2.11 0.07 -0H2 N23 RU1 SING n 2.11 0.07 2.11 0.07 -0H2 RU1 S5 SING n 2.31 0.06 2.31 0.06 -0H2 RU1 S9 SING n 2.31 0.06 2.31 0.06 -0H2 RU1 C32 SING n 1.96 0.16 1.96 0.16 +0H2 S2 RU1 SINGLE n 2.31 0.06 2.31 0.06 +0H2 N49 RU1 SINGLE n 2.11 0.07 2.11 0.07 +0H2 N23 RU1 SINGLE n 2.11 0.07 2.11 0.07 +0H2 RU1 S5 SINGLE n 2.31 0.06 2.31 0.06 +0H2 RU1 S9 SINGLE n 2.31 0.06 2.31 0.06 +0H2 RU1 C32 SINGLE n 1.96 0.16 1.96 0.16 0H2 C40 C39 SINGLE y 1.376 0.0147 1.376 0.0147 0H2 C39 C38 DOUBLE y 1.373 0.0140 1.373 0.0140 -0H2 N49 C40 DOUBLE y 1.340 0.0150 1.340 0.0150 +0H2 N49 C40 DOUBLE y 1.341 0.0161 1.341 0.0161 0H2 S2 C3 SINGLE n 1.814 0.0200 1.814 0.0200 0H2 C4 C3 SINGLE n 1.494 0.0200 1.494 0.0200 -0H2 C38 C37 SINGLE y 1.381 0.0130 1.381 0.0130 +0H2 C38 C37 SINGLE y 1.380 0.0125 1.380 0.0125 0H2 S2 C7 SINGLE n 1.814 0.0200 1.814 0.0200 0H2 S5 C4 SINGLE n 1.814 0.0200 1.814 0.0200 0H2 C7 C8 SINGLE n 1.494 0.0200 1.494 0.0200 -0H2 C35 N49 SINGLE y 1.351 0.0100 1.351 0.0100 -0H2 C35 C37 DOUBLE y 1.390 0.0140 1.390 0.0140 +0H2 C35 N49 SINGLE y 1.348 0.0131 1.348 0.0131 +0H2 C35 C37 DOUBLE y 1.389 0.0116 1.389 0.0116 0H2 C24 S44 DOUBLE n 1.625 0.0200 1.625 0.0200 0H2 N23 C24 DOUBLE n 1.163 0.0200 1.163 0.0200 -0H2 C34 C35 SINGLE n 1.485 0.0100 1.485 0.0100 +0H2 C34 C35 SINGLE n 1.488 0.0100 1.488 0.0100 0H2 C6 S5 SINGLE n 1.814 0.0200 1.814 0.0200 0H2 C8 S9 SINGLE n 1.814 0.0200 1.814 0.0200 -0H2 C32 C34 DOUBLE n 1.387 0.0175 1.387 0.0175 -0H2 C34 C25 SINGLE n 1.391 0.0123 1.391 0.0123 +0H2 C32 C34 DOUBLE y 1.391 0.0200 1.391 0.0200 +0H2 C34 C25 SINGLE y 1.392 0.0132 1.392 0.0132 0H2 S9 C10 SINGLE n 1.814 0.0200 1.814 0.0200 0H2 C10 C6 SINGLE n 1.494 0.0200 1.494 0.0200 -0H2 C30 C32 SINGLE n 1.375 0.0200 1.375 0.0200 -0H2 C26 C25 DOUBLE n 1.381 0.0141 1.381 0.0141 -0H2 C29 C30 DOUBLE n 1.387 0.0167 1.387 0.0167 -0H2 C26 C29 SINGLE n 1.406 0.0200 1.406 0.0200 -0H2 C45 C26 SINGLE n 1.498 0.0150 1.498 0.0150 -0H2 C27 C29 SINGLE n 1.409 0.0200 1.409 0.0200 -0H2 O47 C45 DOUBLE n 1.217 0.0148 1.217 0.0148 -0H2 C45 N46 SINGLE n 1.380 0.0129 1.380 0.0129 -0H2 N46 C27 SINGLE n 1.380 0.0129 1.380 0.0129 -0H2 C27 O28 DOUBLE n 1.217 0.0148 1.217 0.0148 -0H2 N46 H1 SINGLE n 1.013 0.0120 0.879 0.0200 -0H2 C30 H2 SINGLE n 1.085 0.0150 0.913 0.0200 -0H2 C25 H3 SINGLE n 1.085 0.0150 0.942 0.0180 +0H2 C30 C32 SINGLE y 1.391 0.0200 1.391 0.0200 +0H2 C26 C25 DOUBLE y 1.377 0.0100 1.377 0.0100 +0H2 C29 C30 DOUBLE y 1.393 0.0100 1.393 0.0100 +0H2 C26 C29 SINGLE y 1.384 0.0100 1.384 0.0100 +0H2 C45 C26 SINGLE n 1.480 0.0100 1.480 0.0100 +0H2 C27 C29 SINGLE n 1.480 0.0100 1.480 0.0100 +0H2 O47 C45 DOUBLE n 1.215 0.0100 1.215 0.0100 +0H2 C45 N46 SINGLE n 1.383 0.0100 1.383 0.0100 +0H2 N46 C27 SINGLE n 1.384 0.0100 1.384 0.0100 +0H2 C27 O28 DOUBLE n 1.220 0.0106 1.220 0.0106 +0H2 N46 H1 SINGLE n 1.013 0.0120 0.881 0.0200 +0H2 C30 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +0H2 C25 H3 SINGLE n 1.085 0.0150 0.942 0.0102 0H2 C40 H4 SINGLE n 1.085 0.0150 0.944 0.0200 0H2 C39 H5 SINGLE n 1.085 0.0150 0.943 0.0187 0H2 C38 H6 SINGLE n 1.085 0.0150 0.943 0.0195 -0H2 C37 H7 SINGLE n 1.085 0.0150 0.943 0.0200 +0H2 C37 H7 SINGLE n 1.085 0.0150 0.943 0.0188 0H2 C7 H12 SINGLE n 1.092 0.0100 0.978 0.0200 0H2 C7 H13 SINGLE n 1.092 0.0100 0.978 0.0200 0H2 C8 H14 SINGLE n 1.092 0.0100 0.978 0.0200 @@ -197,103 +196,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0H2 RU1 N23 C24 180.00 5.0 -0H2 C26 C45 O47 126.818 2.99 -0H2 C26 C45 N46 107.876 3.00 -0H2 O47 C45 N46 125.306 2.19 -0H2 C25 C26 C29 119.623 3.00 -0H2 C25 C26 C45 132.459 3.00 -0H2 C29 C26 C45 107.917 1.50 -0H2 C45 N46 C27 108.413 2.21 -0H2 C45 N46 H1 125.794 3.00 -0H2 C27 N46 H1 125.794 3.00 -0H2 C29 C27 N46 107.876 3.00 -0H2 C29 C27 O28 126.818 2.99 -0H2 N46 C27 O28 125.306 2.19 -0H2 C30 C29 C26 120.543 3.00 -0H2 C30 C29 C27 131.540 3.00 -0H2 C26 C29 C27 107.917 1.50 -0H2 C32 C30 C29 119.643 1.50 -0H2 C32 C30 H2 121.294 3.00 -0H2 C29 C30 H2 119.063 3.00 -0H2 C34 C32 C30 120.464 1.75 -0H2 C35 C34 C32 118.865 3.00 -0H2 C35 C34 C25 121.473 3.00 -0H2 C32 C34 C25 119.662 2.61 -0H2 C34 C25 C26 120.065 2.75 -0H2 C34 C25 H3 119.387 2.02 -0H2 C26 C25 H3 120.549 1.50 -0H2 N49 C35 C37 122.109 1.50 -0H2 N49 C35 C34 116.106 1.50 -0H2 C37 C35 C34 121.785 1.50 -0H2 C40 N49 C35 117.118 2.48 -0H2 C39 C40 N49 123.709 1.50 -0H2 C39 C40 H4 118.470 1.50 -0H2 N49 C40 H4 117.828 1.50 -0H2 C40 C39 C38 118.558 1.50 -0H2 C40 C39 H5 120.654 1.50 -0H2 C38 C39 H5 120.789 1.50 -0H2 C39 C38 C37 119.345 1.50 -0H2 C39 C38 H6 120.390 1.50 -0H2 C37 C38 H6 120.265 1.50 -0H2 C38 C37 C35 119.156 1.50 -0H2 C38 C37 H7 120.565 1.50 -0H2 C35 C37 H7 120.280 1.50 -0H2 S44 C24 N23 177.704 3.00 -0H2 C3 S2 C7 102.179 2.56 -0H2 S2 C7 C8 113.910 3.00 -0H2 S2 C7 H12 108.614 1.50 -0H2 S2 C7 H13 108.614 1.50 -0H2 C8 C7 H12 109.010 3.00 -0H2 C8 C7 H13 109.010 3.00 -0H2 H12 C7 H13 108.004 3.00 -0H2 C7 C8 S9 113.910 3.00 -0H2 C7 C8 H14 109.010 3.00 -0H2 C7 C8 H15 109.010 3.00 -0H2 S9 C8 H14 108.614 1.50 -0H2 S9 C8 H15 108.614 1.50 -0H2 H14 C8 H15 108.004 3.00 -0H2 C8 S9 C10 102.179 2.56 -0H2 S9 C10 C6 113.910 3.00 -0H2 S9 C10 H16 108.614 1.50 -0H2 S9 C10 H17 108.614 1.50 -0H2 C6 C10 H16 109.010 3.00 -0H2 C6 C10 H17 109.010 3.00 -0H2 H16 C10 H17 108.004 3.00 -0H2 S5 C6 C10 113.910 3.00 -0H2 S5 C6 H18 108.614 1.50 -0H2 S5 C6 H19 108.614 1.50 -0H2 C10 C6 H18 109.010 3.00 -0H2 C10 C6 H19 109.010 3.00 -0H2 H18 C6 H19 108.004 3.00 -0H2 C4 S5 C6 102.179 2.56 -0H2 C3 C4 S5 113.910 3.00 -0H2 C3 C4 H20 109.010 3.00 -0H2 C3 C4 H21 109.010 3.00 -0H2 S5 C4 H20 108.614 1.50 -0H2 S5 C4 H21 108.614 1.50 -0H2 H20 C4 H21 108.004 3.00 -0H2 S2 C3 C4 113.910 3.00 -0H2 S2 C3 H22 108.614 1.50 -0H2 S2 C3 H23 108.614 1.50 -0H2 C4 C3 H22 109.010 3.00 -0H2 C4 C3 H23 109.010 3.00 -0H2 H22 C3 H23 108.004 3.00 -0H2 S9 RU1 C32 90.0 5.0 -0H2 S9 RU1 N49 180.0 5.0 -0H2 S9 RU1 N23 90.0 5.0 -0H2 S9 RU1 S2 90.0 5.0 -0H2 S9 RU1 S5 90.0 5.0 -0H2 C32 RU1 N49 90.0 5.0 -0H2 C32 RU1 N23 90.0 5.0 -0H2 C32 RU1 S2 180.0 5.0 -0H2 C32 RU1 S5 90.0 5.0 -0H2 N49 RU1 N23 90.0 5.0 -0H2 N49 RU1 S2 90.0 5.0 -0H2 N49 RU1 S5 90.0 5.0 -0H2 N23 RU1 S2 90.0 5.0 -0H2 N23 RU1 S5 180.0 5.0 -0H2 S2 RU1 S5 90.0 5.0 +0H2 RU1 S2 C3 109.47 5.0 +0H2 RU1 S2 C7 109.47 5.0 +0H2 RU1 N49 C40 121.0725 5.0 +0H2 RU1 N49 C35 121.0725 5.0 +0H2 RU1 N23 C24 180.00 5.0 +0H2 RU1 S5 C4 109.47 5.0 +0H2 RU1 S5 C6 109.47 5.0 +0H2 RU1 S9 C8 109.47 5.0 +0H2 RU1 S9 C10 109.47 5.0 +0H2 RU1 C32 C34 120.0755 5.0 +0H2 RU1 C32 C30 120.0755 5.0 +0H2 C26 C45 O47 128.657 1.50 +0H2 C26 C45 N46 105.921 1.50 +0H2 O47 C45 N46 125.421 1.50 +0H2 C25 C26 C29 121.981 1.50 +0H2 C25 C26 C45 130.265 1.84 +0H2 C29 C26 C45 107.754 1.50 +0H2 C45 N46 C27 112.649 1.50 +0H2 C45 N46 H1 123.676 3.00 +0H2 C27 N46 H1 123.676 3.00 +0H2 C29 C27 N46 105.921 1.50 +0H2 C29 C27 O28 128.657 1.50 +0H2 N46 C27 O28 125.421 1.50 +0H2 C30 C29 C26 119.794 3.00 +0H2 C30 C29 C27 132.452 3.00 +0H2 C26 C29 C27 107.754 1.50 +0H2 C32 C30 C29 119.849 1.63 +0H2 C32 C30 H2 120.275 1.50 +0H2 C29 C30 H2 119.875 1.50 +0H2 C34 C32 C30 119.849 3.00 +0H2 C35 C34 C32 120.091 2.25 +0H2 C35 C34 C25 120.060 1.50 +0H2 C32 C34 C25 119.849 2.08 +0H2 C34 C25 C26 118.678 1.50 +0H2 C34 C25 H3 120.193 1.50 +0H2 C26 C25 H3 121.128 1.50 +0H2 N49 C35 C37 121.448 1.50 +0H2 N49 C35 C34 116.843 1.81 +0H2 C37 C35 C34 121.708 1.50 +0H2 C40 N49 C35 117.855 1.50 +0H2 C39 C40 N49 123.660 1.50 +0H2 C39 C40 H4 118.470 1.50 +0H2 N49 C40 H4 117.868 1.86 +0H2 C40 C39 C38 118.490 1.50 +0H2 C40 C39 H5 120.683 1.50 +0H2 C38 C39 H5 120.818 1.50 +0H2 C39 C38 C37 119.268 1.50 +0H2 C39 C38 H6 120.459 1.50 +0H2 C37 C38 H6 120.272 1.50 +0H2 C38 C37 C35 119.290 1.50 +0H2 C38 C37 H7 120.508 1.50 +0H2 C35 C37 H7 120.202 1.50 +0H2 S44 C24 N23 180.000 3.00 +0H2 C3 S2 C7 102.179 2.56 +0H2 S2 C7 C8 113.910 3.00 +0H2 S2 C7 H12 108.614 1.50 +0H2 S2 C7 H13 108.614 1.50 +0H2 C8 C7 H12 109.010 3.00 +0H2 C8 C7 H13 109.010 3.00 +0H2 H12 C7 H13 108.004 3.00 +0H2 C7 C8 S9 113.910 3.00 +0H2 C7 C8 H14 109.010 3.00 +0H2 C7 C8 H15 109.010 3.00 +0H2 S9 C8 H14 108.614 1.50 +0H2 S9 C8 H15 108.614 1.50 +0H2 H14 C8 H15 108.004 3.00 +0H2 C8 S9 C10 102.179 2.56 +0H2 S9 C10 C6 113.910 3.00 +0H2 S9 C10 H16 108.614 1.50 +0H2 S9 C10 H17 108.614 1.50 +0H2 C6 C10 H16 109.010 3.00 +0H2 C6 C10 H17 109.010 3.00 +0H2 H16 C10 H17 108.004 3.00 +0H2 S5 C6 C10 113.910 3.00 +0H2 S5 C6 H18 108.614 1.50 +0H2 S5 C6 H19 108.614 1.50 +0H2 C10 C6 H18 109.010 3.00 +0H2 C10 C6 H19 109.010 3.00 +0H2 H18 C6 H19 108.004 3.00 +0H2 C4 S5 C6 102.179 2.56 +0H2 C3 C4 S5 113.910 3.00 +0H2 C3 C4 H20 109.010 3.00 +0H2 C3 C4 H21 109.010 3.00 +0H2 S5 C4 H20 108.614 1.50 +0H2 S5 C4 H21 108.614 1.50 +0H2 H20 C4 H21 108.004 3.00 +0H2 S2 C3 C4 113.910 3.00 +0H2 S2 C3 H22 108.614 1.50 +0H2 S2 C3 H23 108.614 1.50 +0H2 C4 C3 H22 109.010 3.00 +0H2 C4 C3 H23 109.010 3.00 +0H2 H22 C3 H23 108.004 3.00 +0H2 S9 RU1 C32 90.0 5.0 +0H2 S9 RU1 N49 180.0 5.0 +0H2 S9 RU1 N23 90.0 5.0 +0H2 S9 RU1 S2 90.0 5.0 +0H2 S9 RU1 S5 90.0 5.0 +0H2 C32 RU1 N49 90.0 5.0 +0H2 C32 RU1 N23 90.0 5.0 +0H2 C32 RU1 S2 180.0 5.0 +0H2 C32 RU1 S5 90.0 5.0 +0H2 N49 RU1 N23 90.0 5.0 +0H2 N49 RU1 S2 90.0 5.0 +0H2 N49 RU1 S5 90.0 5.0 +0H2 N23 RU1 S2 90.0 5.0 +0H2 N23 RU1 S5 180.0 5.0 +0H2 S2 RU1 S5 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -305,70 +314,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0H2 const_29 C37 C35 N49 C40 0.000 0.0 1 -0H2 const_45 N49 C35 C37 C38 0.000 0.0 1 -0H2 const_48 C34 C35 C37 H7 0.000 0.0 1 -0H2 const_31 C39 C40 N49 C35 0.000 0.0 1 -0H2 const_33 C38 C39 C40 N49 0.000 0.0 1 -0H2 const_36 H5 C39 C40 H4 0.000 0.0 1 -0H2 const_37 C37 C38 C39 C40 0.000 0.0 1 -0H2 const_40 H6 C38 C39 H5 0.000 0.0 1 -0H2 const_41 C35 C37 C38 C39 0.000 0.0 1 -0H2 const_44 H7 C37 C38 H6 0.000 0.0 1 -0H2 sp2_sp2_13 C29 C26 C45 N46 0.000 5.0 1 -0H2 sp2_sp2_16 C25 C26 C45 O47 0.000 5.0 1 -0H2 sp2_sp2_53 C26 C45 N46 C27 0.000 5.0 1 -0H2 sp2_sp2_56 O47 C45 N46 H1 0.000 5.0 1 -0H2 sp3_sp3_13 C8 C7 S2 C3 180.000 10.0 3 -0H2 sp3_sp3_1 C4 C3 S2 C7 180.000 10.0 3 -0H2 sp3_sp3_19 S2 C7 C8 S9 180.000 10.0 3 -0H2 sp3_sp3_31 C7 C8 S9 C10 180.000 10.0 3 -0H2 sp3_sp3_34 C6 C10 S9 C8 180.000 10.0 3 -0H2 sp3_sp3_37 S9 C10 C6 S5 180.000 10.0 3 -0H2 sp3_sp3_28 C10 C6 S5 C4 180.000 10.0 3 -0H2 sp3_sp3_16 C3 C4 S5 C6 180.000 10.0 3 -0H2 sp3_sp3_4 S2 C3 C4 S5 180.000 10.0 3 -0H2 sp2_sp2_1 C34 C25 C26 C29 0.000 5.0 1 -0H2 sp2_sp2_4 H3 C25 C26 C45 0.000 5.0 1 -0H2 sp2_sp2_17 C25 C26 C29 C30 0.000 5.0 1 -0H2 sp2_sp2_20 C45 C26 C29 C27 0.000 5.0 1 -0H2 sp2_sp2_25 C29 C27 N46 C45 0.000 5.0 1 -0H2 sp2_sp2_28 O28 C27 N46 H1 0.000 5.0 1 -0H2 sp2_sp2_21 N46 C27 C29 C26 0.000 5.0 1 -0H2 sp2_sp2_24 O28 C27 C29 C30 0.000 5.0 1 -0H2 sp2_sp2_9 C26 C29 C30 C32 0.000 5.0 1 -0H2 sp2_sp2_12 C27 C29 C30 H2 0.000 5.0 1 -0H2 other_tor_3 C34 C32 C30 C29 0.000 20.0 1 -0H2 other_tor_2 C30 C32 C34 C35 180.000 20.0 1 -0H2 sp2_sp2_5 C26 C25 C34 C32 0.000 5.0 1 -0H2 sp2_sp2_8 H3 C25 C34 C35 0.000 5.0 1 -0H2 sp2_sp2_49 C25 C34 C35 C37 180.000 5.0 2 -0H2 sp2_sp2_52 C32 C34 C35 N49 180.000 5.0 2 +0H2 const_0 C37 C35 N49 C40 0.000 0.0 1 +0H2 const_1 N49 C35 C37 C38 0.000 0.0 1 +0H2 const_2 C39 C40 N49 C35 0.000 0.0 1 +0H2 const_3 C38 C39 C40 N49 0.000 0.0 1 +0H2 const_4 C37 C38 C39 C40 0.000 0.0 1 +0H2 const_5 C35 C37 C38 C39 0.000 0.0 1 +0H2 sp2_sp2_1 C25 C26 C45 O47 0.000 5.0 1 +0H2 sp2_sp2_2 O47 C45 N46 C27 180.000 5.0 1 +0H2 sp3_sp3_1 C8 C7 S2 C3 180.000 10.0 3 +0H2 sp3_sp3_2 C4 C3 S2 C7 180.000 10.0 3 +0H2 sp3_sp3_3 S2 C7 C8 S9 180.000 10.0 3 +0H2 sp3_sp3_4 C7 C8 S9 C10 180.000 10.0 3 +0H2 sp3_sp3_5 C6 C10 S9 C8 180.000 10.0 3 +0H2 sp3_sp3_6 S9 C10 C6 S5 180.000 10.0 3 +0H2 sp3_sp3_7 C10 C6 S5 C4 180.000 10.0 3 +0H2 sp3_sp3_8 C3 C4 S5 C6 180.000 10.0 3 +0H2 sp3_sp3_9 S2 C3 C4 S5 180.000 10.0 3 +0H2 const_6 C34 C25 C26 C29 0.000 0.0 1 +0H2 const_7 C25 C26 C29 C30 0.000 0.0 1 +0H2 sp2_sp2_3 O28 C27 N46 C45 180.000 5.0 1 +0H2 sp2_sp2_4 O28 C27 C29 C30 0.000 5.0 1 +0H2 const_8 C26 C29 C30 C32 0.000 0.0 1 +0H2 const_9 C29 C30 C32 C34 0.000 0.0 1 +0H2 const_10 C30 C32 C34 C35 180.000 0.0 1 +0H2 const_11 C26 C25 C34 C35 180.000 0.0 1 +0H2 sp2_sp2_5 C32 C34 C35 N49 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +0H2 plan-6 RU1 0.060 +0H2 plan-6 N49 0.060 +0H2 plan-6 C40 0.060 +0H2 plan-6 C35 0.060 +0H2 plan-7 RU1 0.060 +0H2 plan-7 C32 0.060 +0H2 plan-7 C34 0.060 +0H2 plan-7 C30 0.060 +0H2 plan-1 C25 0.020 +0H2 plan-1 C26 0.020 +0H2 plan-1 C27 0.020 +0H2 plan-1 C29 0.020 +0H2 plan-1 C30 0.020 +0H2 plan-1 C32 0.020 0H2 plan-1 C34 0.020 0H2 plan-1 C35 0.020 -0H2 plan-1 C37 0.020 -0H2 plan-1 C38 0.020 -0H2 plan-1 C39 0.020 -0H2 plan-1 C40 0.020 -0H2 plan-1 H4 0.020 -0H2 plan-1 H5 0.020 -0H2 plan-1 H6 0.020 -0H2 plan-1 H7 0.020 -0H2 plan-1 N49 0.020 -0H2 plan-2 C26 0.020 -0H2 plan-2 C45 0.020 -0H2 plan-2 N46 0.020 -0H2 plan-2 O47 0.020 -0H2 plan-3 C25 0.020 +0H2 plan-1 C45 0.020 +0H2 plan-1 H2 0.020 +0H2 plan-1 H3 0.020 +0H2 plan-2 C34 0.020 +0H2 plan-2 C35 0.020 +0H2 plan-2 C37 0.020 +0H2 plan-2 C38 0.020 +0H2 plan-2 C39 0.020 +0H2 plan-2 C40 0.020 +0H2 plan-2 H4 0.020 +0H2 plan-2 H5 0.020 +0H2 plan-2 H6 0.020 +0H2 plan-2 H7 0.020 +0H2 plan-2 N49 0.020 0H2 plan-3 C26 0.020 -0H2 plan-3 C29 0.020 0H2 plan-3 C45 0.020 +0H2 plan-3 N46 0.020 +0H2 plan-3 O47 0.020 0H2 plan-4 C27 0.020 0H2 plan-4 C45 0.020 0H2 plan-4 H1 0.020 @@ -377,34 +388,18 @@ _chem_comp_plane_atom.dist_esd 0H2 plan-5 C29 0.020 0H2 plan-5 N46 0.020 0H2 plan-5 O28 0.020 -0H2 plan-6 C26 0.020 -0H2 plan-6 C27 0.020 -0H2 plan-6 C29 0.020 -0H2 plan-6 C30 0.020 -0H2 plan-7 C29 0.020 -0H2 plan-7 C30 0.020 -0H2 plan-7 C32 0.020 -0H2 plan-7 H2 0.020 -0H2 plan-8 C25 0.020 -0H2 plan-8 C32 0.020 -0H2 plan-8 C34 0.020 -0H2 plan-8 C35 0.020 -0H2 plan-9 C25 0.020 -0H2 plan-9 C26 0.020 -0H2 plan-9 C34 0.020 -0H2 plan-9 H3 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -0H2 ring-1 C26 NO -0H2 ring-1 C29 NO -0H2 ring-1 C30 NO -0H2 ring-1 C32 NO -0H2 ring-1 C34 NO -0H2 ring-1 C25 NO +0H2 ring-1 C26 YES +0H2 ring-1 C29 YES +0H2 ring-1 C30 YES +0H2 ring-1 C32 YES +0H2 ring-1 C34 YES +0H2 ring-1 C25 YES 0H2 ring-2 C35 YES 0H2 ring-2 N49 YES 0H2 ring-2 C40 YES @@ -422,14 +417,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -0H2 acedrg 289 "dictionary generator" -0H2 acedrg_database 12 "data source" -0H2 rdkit 2019.09.1 "Chemoinformatics tool" -0H2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0H2 servalcat 0.4.62 'optimization tool' +0H2 acedrg 311 'dictionary generator' +0H2 'acedrg_database' 12 'data source' +0H2 rdkit 2019.09.1 'Chemoinformatics tool' +0H2 servalcat 0.4.93 'optimization tool' +0H2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0JC.cif b/0/0JC.cif index 04df0a1d3b..e0d91e7972 100644 --- a/0/0JC.cif +++ b/0/0JC.cif @@ -20,34 +20,34 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0JC PT1 PT1 PT PT 2.00 -16.856 -9.583 16.496 -0JC PT2 PT2 PT PT 2.00 -12.457 -7.484 13.243 -0JC N1 N1 N N32 0 -17.184 -10.055 18.739 -0JC N2 N2 N N32 0 -18.783 -8.568 17.278 -0JC C1 C1 C CH2 0 -18.595 -10.434 18.889 -0JC C2 C2 C CH2 0 -19.515 -9.575 18.055 -0JC I1 I1 I I -1 -14.651 -8.566 14.855 -0JC I2 I2 I I -1 -14.666 -8.501 14.877 -0JC N3 N3 N N32 0 -10.412 -8.388 12.636 -0JC N4 N4 N N32 0 -12.118 -7.298 10.961 -0JC C8 C8 C CH2 0 -9.773 -7.420 11.736 -0JC C9 C9 C CH2 0 -10.752 -6.799 10.768 -0JC H1 H1 H H 0 -17.004 -9.322 19.195 -0JC H14 H14 H H 0 -16.651 -10.700 19.015 -0JC H2 H2 H H 0 -19.288 -8.249 16.630 -0JC H16 H16 H H 0 -18.555 -7.889 17.793 -0JC H3 H3 H H 0 -18.852 -10.354 19.834 -0JC H4 H4 H H 0 -18.707 -11.374 18.623 -0JC H5 H5 H H 0 -20.022 -10.151 17.441 -0JC H6 H6 H H 0 -20.156 -9.124 18.647 -0JC H9 H9 H H 0 -10.571 -9.149 12.220 -0JC H10 H10 H H 0 -9.908 -8.548 13.341 -0JC H11 H11 H H 0 -12.701 -6.765 10.572 -0JC H12 H12 H H 0 -12.207 -8.096 10.597 -0JC H51 H51 H H 0 -9.063 -7.872 11.228 -0JC H7 H7 H H 0 -9.356 -6.708 12.271 -0JC H61 H61 H H 0 -10.462 -6.995 9.850 -0JC H8 H8 H H 0 -10.744 -5.823 10.887 +0JC PT1 PT1 PT PT 2.00 -3.779 3.953 3.166 +0JC PT2 PT2 PT PT 2.00 -1.187 2.221 -0.022 +0JC N1 N1 N N32 1 -4.510 3.342 5.055 +0JC N2 N2 N N32 1 -5.032 5.606 3.600 +0JC C1 C1 C CH2 0 -5.670 4.148 5.442 +0JC C2 C2 C CH2 0 -5.482 5.573 4.993 +0JC I1 I1 I I -1 -3.650 2.740 0.810 +0JC I2 I2 I I -1 -1.319 3.511 2.289 +0JC N3 N3 N N32 1 -0.509 0.353 -0.745 +0JC N4 N4 N N32 1 -0.053 2.886 -1.687 +0JC C8 C8 C CH2 0 0.620 0.547 -1.657 +0JC C9 C9 C CH2 0 0.390 1.763 -2.515 +0JC H1 H1 H H 0 -3.845 3.462 5.623 +0JC H14 H14 H H 0 -4.715 2.485 5.044 +0JC H2 H2 H H 0 -5.719 5.525 3.052 +0JC H16 H16 H H 0 -4.620 6.364 3.421 +0JC H3 H3 H H 0 -5.779 4.124 6.418 +0JC H4 H4 H H 0 -6.482 3.778 5.029 +0JC H5 H5 H H 0 -6.333 6.058 5.077 +0JC H6 H6 H H 0 -4.816 6.013 5.567 +0JC H9 H9 H H 0 -1.192 -0.014 -1.166 +0JC H10 H10 H H 0 -0.281 -0.171 -0.074 +0JC H11 H11 H H 0 0.642 3.297 -1.332 +0JC H12 H12 H H 0 -0.510 3.468 -2.165 +0JC H51 H51 H H 0 0.723 -0.245 -2.230 +0JC H7 H7 H H 0 1.448 0.664 -1.139 +0JC H61 H61 H H 0 -0.293 1.562 -3.194 +0JC H8 H8 H H 0 1.225 2.001 -2.976 loop_ _chem_comp_acedrg.comp_id @@ -90,14 +90,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0JC PT1 N2 SING n 2.310 0.04 2.310 0.04 -0JC PT1 N1 SING n 2.310 0.04 2.310 0.04 -0JC PT1 I2 SING n 2.930 0.04 2.930 0.04 -0JC PT1 I1 SING n 2.930 0.04 2.930 0.04 -0JC I2 PT2 SING n 2.930 0.04 2.930 0.04 -0JC PT2 N3 SING n 2.310 0.04 2.310 0.04 -0JC PT2 N4 SING n 2.310 0.04 2.310 0.04 -0JC I1 PT2 SING n 2.930 0.04 2.930 0.04 +0JC PT1 N2 SINGLE n 2.05 0.06 2.05 0.06 +0JC PT1 N1 SINGLE n 2.05 0.06 2.05 0.06 +0JC PT1 I2 SINGLE n 2.65 0.07 2.65 0.07 +0JC PT1 I1 SINGLE n 2.65 0.07 2.65 0.07 +0JC I2 PT2 SINGLE n 2.65 0.07 2.65 0.07 +0JC PT2 N3 SINGLE n 2.05 0.06 2.05 0.06 +0JC PT2 N4 SINGLE n 2.05 0.06 2.05 0.06 +0JC I1 PT2 SINGLE n 2.65 0.07 2.65 0.07 0JC N1 C1 SINGLE n 1.467 0.0200 1.467 0.0200 0JC N2 C2 SINGLE n 1.467 0.0200 1.467 0.0200 0JC C1 C2 SINGLE n 1.510 0.0135 1.510 0.0135 @@ -128,54 +128,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0JC PT1 N2 C2 109.47 5.0 -0JC PT1 N2 H2 109.47 5.0 -0JC PT1 N2 H16 109.47 5.0 -0JC PT1 N1 C1 109.47 5.0 -0JC PT1 N1 H1 109.47 5.0 -0JC PT1 N1 H14 109.47 5.0 -0JC PT2 N3 C8 109.47 5.0 -0JC PT2 N3 H9 109.47 5.0 -0JC PT2 N3 H10 109.47 5.0 -0JC PT2 N4 C9 109.47 5.0 -0JC PT2 N4 H11 109.47 5.0 -0JC PT2 N4 H12 109.47 5.0 -0JC C1 N1 H1 110.354 3.00 -0JC C1 N1 H14 110.354 3.00 -0JC H1 N1 H14 108.079 3.00 -0JC C2 N2 H2 110.354 3.00 -0JC C2 N2 H16 110.354 3.00 -0JC H2 N2 H16 108.079 3.00 -0JC N1 C1 C2 113.797 3.00 -0JC N1 C1 H3 109.017 2.84 -0JC N1 C1 H4 109.017 2.84 -0JC C2 C1 H3 108.812 2.83 -0JC C2 C1 H4 108.812 2.83 -0JC H3 C1 H4 107.773 2.83 -0JC N2 C2 C1 113.797 3.00 -0JC N2 C2 H5 109.017 2.84 -0JC N2 C2 H6 109.017 2.84 -0JC C1 C2 H5 108.812 2.83 -0JC C1 C2 H6 108.812 2.83 -0JC H5 C2 H6 107.773 2.83 -0JC C8 N3 H9 110.354 3.00 -0JC C8 N3 H10 110.354 3.00 -0JC H9 N3 H10 108.079 3.00 -0JC C9 N4 H11 110.354 3.00 -0JC C9 N4 H12 110.354 3.00 -0JC H11 N4 H12 108.079 3.00 -0JC N3 C8 C9 113.797 3.00 -0JC N3 C8 H51 109.017 2.84 -0JC N3 C8 H7 109.017 2.84 -0JC C9 C8 H51 108.812 2.83 -0JC C9 C8 H7 108.812 2.83 -0JC H51 C8 H7 107.773 2.83 -0JC C8 C9 N4 113.797 3.00 -0JC C8 C9 H61 108.812 2.83 -0JC C8 C9 H8 108.812 2.83 -0JC N4 C9 H61 109.017 2.84 -0JC N4 C9 H8 109.017 2.84 -0JC H61 C9 H8 107.773 2.83 +0JC PT1 N2 C2 109.47 5.0 +0JC PT1 N2 H2 109.47 5.0 +0JC PT1 N2 H16 109.47 5.0 +0JC PT1 N1 C1 109.47 5.0 +0JC PT1 N1 H1 109.47 5.0 +0JC PT1 N1 H14 109.47 5.0 +0JC PT1 I2 PT2 109.47 5.0 +0JC PT1 I1 PT2 109.47 5.0 +0JC PT2 N3 C8 109.47 5.0 +0JC PT2 N3 H9 109.47 5.0 +0JC PT2 N3 H10 109.47 5.0 +0JC PT2 N4 C9 109.47 5.0 +0JC PT2 N4 H11 109.47 5.0 +0JC PT2 N4 H12 109.47 5.0 +0JC C1 N1 H1 110.354 3.00 +0JC C1 N1 H14 110.354 3.00 +0JC H1 N1 H14 108.079 3.00 +0JC C2 N2 H2 110.354 3.00 +0JC C2 N2 H16 110.354 3.00 +0JC H2 N2 H16 108.079 3.00 +0JC N1 C1 C2 113.797 3.00 +0JC N1 C1 H3 109.017 2.84 +0JC N1 C1 H4 109.017 2.84 +0JC C2 C1 H3 108.812 2.83 +0JC C2 C1 H4 108.812 2.83 +0JC H3 C1 H4 107.773 2.83 +0JC N2 C2 C1 113.797 3.00 +0JC N2 C2 H5 109.017 2.84 +0JC N2 C2 H6 109.017 2.84 +0JC C1 C2 H5 108.812 2.83 +0JC C1 C2 H6 108.812 2.83 +0JC H5 C2 H6 107.773 2.83 +0JC C8 N3 H9 110.354 3.00 +0JC C8 N3 H10 110.354 3.00 +0JC H9 N3 H10 108.079 3.00 +0JC C9 N4 H11 110.354 3.00 +0JC C9 N4 H12 110.354 3.00 +0JC H11 N4 H12 108.079 3.00 +0JC N3 C8 C9 113.797 3.00 +0JC N3 C8 H51 109.017 2.84 +0JC N3 C8 H7 109.017 2.84 +0JC C9 C8 H51 108.812 2.83 +0JC C9 C8 H7 108.812 2.83 +0JC H51 C8 H7 107.773 2.83 +0JC C8 C9 N4 113.797 3.00 +0JC C8 C9 H61 108.812 2.83 +0JC C8 C9 H8 108.812 2.83 +0JC N4 C9 H61 109.017 2.84 +0JC N4 C9 H8 109.017 2.84 +0JC H61 C9 H8 107.773 2.83 +0JC N2 PT1 N1 65.86 5.0 +0JC N2 PT1 I2 142.8 5.0 +0JC N2 PT1 I1 130.26 5.0 +0JC N1 PT1 I2 130.26 5.0 +0JC N1 PT1 I1 136.32 5.0 +0JC I2 PT1 I1 65.86 5.0 +0JC I2 PT2 N3 142.8 5.0 +0JC I2 PT2 N4 130.26 5.0 +0JC I2 PT2 I1 65.86 5.0 +0JC N3 PT2 N4 65.86 5.0 +0JC N3 PT2 I1 130.26 5.0 +0JC N4 PT2 I1 136.32 5.0 loop_ _chem_comp_tor.comp_id @@ -199,7 +213,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -0JC acedrg 300 "dictionary generator" -0JC acedrg_database 12 "data source" -0JC rdkit 2019.09.1 "Chemoinformatics tool" -0JC servalcat 0.4.88 'optimization tool' +0JC acedrg 311 'dictionary generator' +0JC 'acedrg_database' 12 'data source' +0JC rdkit 2019.09.1 'Chemoinformatics tool' +0JC servalcat 0.4.93 'optimization tool' +0JC metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0K8.cif b/0/0K8.cif new file mode 100644 index 0000000000..4c771cd6c3 --- /dev/null +++ b/0/0K8.cif @@ -0,0 +1,860 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +0K8 0K8 "Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione" NON-POLYMER 88 60 . + +data_comp_0K8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +0K8 RU1 RU1 RU RU 0.00 1.631 9.748 37.053 +0K8 C10 C10 C CR66 0 -4.956 15.438 41.937 +0K8 C11 C11 C CR16 0 -4.815 16.302 40.823 +0K8 C12 C12 C CR16 0 -3.985 16.010 39.793 +0K8 C13 C13 C CR66 0 -4.211 14.237 41.991 +0K8 C14 C14 C CR66 0 -3.330 13.920 40.912 +0K8 C15 C15 C CR66 0 -3.221 14.817 39.805 +0K8 C17 C17 C CR66 0 -1.696 13.422 38.803 +0K8 C16 C16 C CR66 0 -1.805 12.527 39.907 +0K8 N7 N7 N NRD6 1 3.276 10.571 37.946 +0K8 N6 N6 N NRD6 1 0.072 8.832 36.099 +0K8 N1 N1 N NRD6 0 -2.615 12.800 40.927 +0K8 N3 N3 N NRD6 1 0.602 9.866 38.803 +0K8 C18 C18 C CR66 0 -1.017 11.295 39.921 +0K8 C19 C19 C CR16 0 -1.085 10.383 40.981 +0K8 C20 C20 C CR16 0 -0.322 9.246 40.937 +0K8 C21 C21 C CR16 0 0.506 9.031 39.827 +0K8 C22 C22 C CR66 0 -0.150 10.990 38.841 +0K8 C23 C23 C CR66 0 -0.042 11.908 37.710 +0K8 C24 C24 C CR66 0 -0.800 13.103 37.691 +0K8 C25 C25 C CR16 0 0.901 12.394 35.680 +0K8 C26 C26 C CR16 0 0.191 13.597 35.574 +0K8 C27 C27 C CR16 0 -0.662 13.950 36.585 +0K8 C28 C28 C CR16 0 3.702 10.078 34.770 +0K8 C29 C29 C CR16 0 4.118 9.949 33.437 +0K8 C30 C30 C CR16 0 3.271 9.379 32.541 +0K8 C31 C31 C CR66 0 1.672 9.104 34.317 +0K8 C32 C32 C CR66 0 2.007 8.934 32.957 +0K8 C33 C33 C CR16 0 1.065 8.326 32.068 +0K8 C34 C34 C CR16 0 -0.135 7.912 32.503 +0K8 C35 C35 C CR66 0 -0.520 8.064 33.873 +0K8 C36 C36 C CR16 0 -1.765 7.645 34.366 +0K8 C37 C37 C CR16 0 -2.066 7.818 35.678 +0K8 C38 C38 C CR16 0 -1.116 8.418 36.515 +0K8 C39 C39 C CR66 0 0.377 8.658 34.786 +0K8 C40 C40 C CR16 0 3.655 11.824 38.148 +0K8 C41 C41 C CR16 0 4.852 12.181 38.785 +0K8 C42 C42 C CR16 0 5.677 11.196 39.222 +0K8 C43 C43 C CR66 0 5.324 9.851 39.034 +0K8 C44 C44 C CR66 0 4.101 9.584 38.383 +0K8 C45 C45 C CR16 0 6.145 8.764 39.469 +0K8 C46 C46 C CR16 0 5.774 7.489 39.270 +0K8 C47 C47 C CR66 0 4.543 7.169 38.615 +0K8 C48 C48 C CR66 0 3.700 8.209 38.169 +0K8 C49 C49 C CR16 0 4.119 5.851 38.389 +0K8 C50 C50 C CR16 0 2.939 5.616 37.761 +0K8 C51 C51 C CR16 0 2.165 6.710 37.351 +0K8 C52 C52 C CR6 0 -4.385 13.354 43.181 +0K8 C53 C53 C CR66 0 -5.406 13.679 44.222 +0K8 C54 C54 C CR66 0 -6.130 14.873 44.145 +0K8 C55 C55 C CR16 0 -5.655 12.795 45.276 +0K8 C56 C56 C CR16 0 -6.602 13.096 46.234 +0K8 C57 C57 C CR16 0 -7.318 14.280 46.156 +0K8 C58 C58 C CR16 0 -7.087 15.162 45.121 +0K8 C9 C9 C CR6 0 -5.891 15.828 43.030 +0K8 N2 N2 N NRD6 0 -2.398 14.549 38.763 +0K8 N4 N4 N NRD6 1 0.798 11.562 36.706 +0K8 N5 N5 N NRD6 1 2.521 9.674 35.213 +0K8 N8 N8 N NRD6 1 2.519 7.973 37.540 +0K8 O59 O59 O O 0 -3.729 12.319 43.340 +0K8 O60 O60 O O 0 -6.481 16.902 42.997 +0K8 H62 H62 H H 0 -5.314 17.101 40.789 +0K8 H63 H63 H H 0 -3.916 16.604 39.068 +0K8 H64 H64 H H 0 -1.647 10.544 41.720 +0K8 H65 H65 H H 0 -0.351 8.619 41.638 +0K8 H66 H66 H H 0 1.026 8.247 39.807 +0K8 H67 H67 H H 0 1.484 12.161 34.980 +0K8 H68 H68 H H 0 0.300 14.150 34.821 +0K8 H69 H69 H H 0 -1.148 14.755 36.531 +0K8 H70 H70 H H 0 4.294 10.473 35.385 +0K8 H71 H71 H H 0 4.968 10.251 33.170 +0K8 H72 H72 H H 0 3.529 9.283 31.642 +0K8 H73 H73 H H 0 1.295 8.215 31.161 +0K8 H74 H74 H H 0 -0.738 7.515 31.898 +0K8 H75 H75 H H 0 -2.388 7.244 33.786 +0K8 H76 H76 H H 0 -2.898 7.541 36.021 +0K8 H77 H77 H H 0 -1.332 8.535 37.423 +0K8 H78 H78 H H 0 3.088 12.513 37.848 +0K8 H79 H79 H H 0 5.077 13.087 38.906 +0K8 H80 H80 H H 0 6.485 11.413 39.652 +0K8 H81 H81 H H 0 6.961 8.949 39.902 +0K8 H82 H82 H H 0 6.332 6.791 39.566 +0K8 H83 H83 H H 0 4.655 5.131 38.673 +0K8 H84 H84 H H 0 2.644 4.736 37.603 +0K8 H85 H85 H H 0 1.347 6.540 36.916 +0K8 H86 H86 H H 0 -5.176 11.990 45.340 +0K8 H87 H87 H H 0 -6.761 12.496 46.942 +0K8 H88 H88 H H 0 -7.964 14.483 46.811 +0K8 H89 H89 H H 0 -7.578 15.962 45.077 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +0K8 C10 C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<1>,3|C<3>} +0K8 C11 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a,6a]H)(H){1|N<2>,1|O<1>,3|C<3>} +0K8 C12 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6,6a]H)(H){1|N<2>,3|C<3>} +0K8 C13 C[6,6a](C[6a,6a]C[6a,6a]N[6a])(C[6,6a]C[6a]C[6])(C[6]C[6,6a]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +0K8 C14 C[6a,6a](C[6,6a]C[6,6a]C[6])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|O<1>,5|C<3>} +0K8 C15 C[6a,6a](C[6a,6a]C[6,6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +0K8 C17 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +0K8 C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +0K8 N7 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 N6 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 N1 N[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]2){1|N<2>,6|C<3>} +0K8 N3 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 C18 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +0K8 C19 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +0K8 C20 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C22 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +0K8 C23 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +0K8 C24 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +0K8 C25 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C26 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C27 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +0K8 C28 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C29 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0K8 C31 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0K8 C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0K8 C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0K8 C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0K8 C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0K8 C36 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0K8 C37 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C38 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C39 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0K8 C40 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C41 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C42 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0K8 C43 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0K8 C44 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0K8 C45 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0K8 C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +0K8 C47 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +0K8 C48 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +0K8 C49 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +0K8 C50 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +0K8 C51 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C52 C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6,6a]C[6,6a]C[6a])(O){1|H<1>,1|N<2>,5|C<3>} +0K8 C53 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>} +0K8 C54 C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>} +0K8 C55 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +0K8 C56 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C57 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +0K8 C58 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +0K8 C9 C[6](C[6,6a]C[6,6a]C[6a])2(O){2|H<1>,5|C<3>} +0K8 N2 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +0K8 N4 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +0K8 N8 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1.50 +0K8 C24 C23 C22 119.954 1.50 +0K8 C27 C24 C23 118.239 1.50 +0K8 C27 C24 C17 121.337 1.50 +0K8 C23 C24 C17 120.424 1.50 +0K8 C26 C25 N4 124.071 1.50 +0K8 C26 C25 H67 118.169 1.50 +0K8 N4 C25 H67 117.760 1.50 +0K8 C25 C26 C27 118.678 1.50 +0K8 C25 C26 H68 120.472 1.50 +0K8 C27 C26 H68 120.850 1.50 +0K8 C26 C27 C24 119.240 1.50 +0K8 C26 C27 H69 120.391 1.50 +0K8 C24 C27 H69 120.369 1.50 +0K8 C29 C28 N5 124.025 1.50 +0K8 C29 C28 H70 118.192 1.50 +0K8 N5 C28 H70 117.783 1.50 +0K8 C30 C29 C28 118.847 1.50 +0K8 C30 C29 H71 120.684 1.50 +0K8 C28 C29 H71 120.469 1.50 +0K8 C32 C30 C29 119.906 1.50 +0K8 C32 C30 H72 119.879 1.50 +0K8 C29 C30 H72 120.215 1.50 +0K8 C32 C31 C39 119.168 1.50 +0K8 C32 C31 N5 122.294 1.50 +0K8 C39 C31 N5 118.538 1.50 +0K8 C33 C32 C30 122.948 1.50 +0K8 C33 C32 C31 119.665 1.50 +0K8 C30 C32 C31 117.387 1.50 +0K8 C34 C33 C32 121.167 1.50 +0K8 C34 C33 H73 119.635 1.50 +0K8 C32 C33 H73 119.198 1.50 +0K8 C33 C34 C35 121.167 1.50 +0K8 C33 C34 H74 119.635 1.50 +0K8 C35 C34 H74 119.198 1.50 +0K8 C34 C35 C36 122.948 1.50 +0K8 C34 C35 C39 119.665 1.50 +0K8 C36 C35 C39 117.387 1.50 +0K8 C35 C36 C37 119.906 1.50 +0K8 C35 C36 H75 119.879 1.50 +0K8 C37 C36 H75 120.215 1.50 +0K8 C36 C37 C38 118.847 1.50 +0K8 C36 C37 H76 120.684 1.50 +0K8 C38 C37 H76 120.469 1.50 +0K8 C37 C38 N6 124.025 1.50 +0K8 C37 C38 H77 118.192 1.50 +0K8 N6 C38 H77 117.783 1.50 +0K8 C35 C39 C31 119.168 1.50 +0K8 C35 C39 N6 122.294 1.50 +0K8 C31 C39 N6 118.538 1.50 +0K8 N7 C40 C41 124.025 1.50 +0K8 N7 C40 H78 117.783 1.50 +0K8 C41 C40 H78 118.192 1.50 +0K8 C40 C41 C42 118.847 1.50 +0K8 C40 C41 H79 120.469 1.50 +0K8 C42 C41 H79 120.684 1.50 +0K8 C41 C42 C43 119.906 1.50 +0K8 C41 C42 H80 120.215 1.50 +0K8 C43 C42 H80 119.879 1.50 +0K8 C44 C43 C42 117.382 1.50 +0K8 C44 C43 C45 119.665 1.50 +0K8 C42 C43 C45 122.953 1.50 +0K8 N7 C44 C48 118.538 1.50 +0K8 N7 C44 C43 122.294 1.50 +0K8 C48 C44 C43 119.168 1.50 +0K8 C43 C45 C46 121.167 1.50 +0K8 C43 C45 H81 119.198 1.50 +0K8 C46 C45 H81 119.635 1.50 +0K8 C47 C46 C45 121.167 1.50 +0K8 C47 C46 H82 119.198 1.50 +0K8 C45 C46 H82 119.635 1.50 +0K8 C48 C47 C49 117.382 1.50 +0K8 C48 C47 C46 119.665 1.50 +0K8 C49 C47 C46 122.953 1.50 +0K8 N8 C48 C44 118.538 1.50 +0K8 N8 C48 C47 122.294 1.50 +0K8 C44 C48 C47 119.168 1.50 +0K8 C50 C49 C47 119.906 1.50 +0K8 C50 C49 H83 120.215 1.50 +0K8 C47 C49 H83 119.879 1.50 +0K8 C51 C50 C49 118.847 1.50 +0K8 C51 C50 H84 120.469 1.50 +0K8 C49 C50 H84 120.684 1.50 +0K8 N8 C51 C50 124.025 1.50 +0K8 N8 C51 H85 117.783 1.50 +0K8 C50 C51 H85 118.192 1.50 +0K8 C13 C52 O59 122.759 1.50 +0K8 C13 C52 C53 119.711 1.50 +0K8 O59 C52 C53 117.530 3.00 +0K8 C52 C53 C54 120.662 1.50 +0K8 C52 C53 C55 119.702 1.50 +0K8 C54 C53 C55 119.635 1.50 +0K8 C9 C54 C53 121.114 1.50 +0K8 C9 C54 C58 119.251 1.50 +0K8 C53 C54 C58 119.635 1.50 +0K8 C53 C55 C56 120.192 1.50 +0K8 C53 C55 H86 119.903 1.50 +0K8 C56 C55 H86 119.905 1.50 +0K8 C55 C56 C57 120.182 1.50 +0K8 C55 C56 H87 119.883 1.50 +0K8 C57 C56 H87 119.924 1.50 +0K8 C58 C57 C56 120.182 1.50 +0K8 C58 C57 H88 119.883 1.50 +0K8 C56 C57 H88 119.924 1.50 +0K8 C54 C58 C57 120.192 1.50 +0K8 C54 C58 H89 119.903 1.50 +0K8 C57 C58 H89 119.905 1.50 +0K8 C10 C9 O60 120.630 1.50 +0K8 C10 C9 C54 118.869 1.50 +0K8 O60 C9 C54 120.501 1.50 +0K8 C17 N2 C15 117.697 1.50 +0K8 C25 N4 C23 117.185 1.50 +0K8 C31 N5 C28 117.541 1.50 +0K8 C51 N8 C48 117.541 1.50 +0K8 N6 RU1 N5 90.0 2.69 +0K8 N6 RU1 N3 90.0 2.69 +0K8 N6 RU1 N8 90.0 2.69 +0K8 N6 RU1 N7 180.0 3.12 +0K8 N6 RU1 N4 90.0 2.69 +0K8 N5 RU1 N3 180.0 3.12 +0K8 N5 RU1 N8 90.0 2.69 +0K8 N5 RU1 N7 90.0 2.69 +0K8 N5 RU1 N4 90.0 2.69 +0K8 N3 RU1 N8 90.0 2.69 +0K8 N3 RU1 N7 90.0 2.69 +0K8 N3 RU1 N4 90.0 2.69 +0K8 N8 RU1 N7 90.0 2.69 +0K8 N8 RU1 N4 180.0 3.12 +0K8 N7 RU1 N4 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +0K8 const_0 C13 C10 C11 C12 0.000 0.0 1 +0K8 const_1 C11 C10 C13 C14 0.000 0.0 1 +0K8 sp2_sp2_1 C11 C10 C9 O60 0.000 5.0 1 +0K8 const_2 C20 C21 N3 C22 0.000 0.0 1 +0K8 const_3 C23 C22 N3 C21 180.000 0.0 1 +0K8 const_4 C22 C18 C19 C20 0.000 0.0 1 +0K8 const_5 C16 C18 C22 C23 0.000 0.0 1 +0K8 const_6 C18 C19 C20 C21 0.000 0.0 1 +0K8 const_7 C19 C20 C21 N3 0.000 0.0 1 +0K8 const_8 N3 C22 C23 N4 0.000 0.0 1 +0K8 const_9 N4 C23 C24 C27 0.000 0.0 1 +0K8 const_10 C24 C23 N4 C25 0.000 0.0 1 +0K8 const_11 C23 C24 C27 C26 0.000 0.0 1 +0K8 const_12 N4 C25 C26 C27 0.000 0.0 1 +0K8 const_13 C26 C25 N4 C23 0.000 0.0 1 +0K8 const_14 C10 C11 C12 C15 0.000 0.0 1 +0K8 const_15 C25 C26 C27 C24 0.000 0.0 1 +0K8 const_16 N5 C28 C29 C30 0.000 0.0 1 +0K8 const_17 C29 C28 N5 C31 0.000 0.0 1 +0K8 const_18 C28 C29 C30 C32 0.000 0.0 1 +0K8 const_19 C29 C30 C32 C33 180.000 0.0 1 +0K8 const_20 C39 C31 C32 C33 0.000 0.0 1 +0K8 const_21 C32 C31 C39 C35 0.000 0.0 1 +0K8 const_22 C32 C31 N5 C28 0.000 0.0 1 +0K8 const_23 C30 C32 C33 C34 180.000 0.0 1 +0K8 const_24 C32 C33 C34 C35 0.000 0.0 1 +0K8 const_25 C33 C34 C35 C36 180.000 0.0 1 +0K8 const_26 C34 C35 C36 C37 180.000 0.0 1 +0K8 const_27 C34 C35 C39 C31 0.000 0.0 1 +0K8 const_28 C11 C12 C15 N2 180.000 0.0 1 +0K8 const_29 C35 C36 C37 C38 0.000 0.0 1 +0K8 const_30 C36 C37 C38 N6 0.000 0.0 1 +0K8 const_31 N7 C40 C41 C42 0.000 0.0 1 +0K8 const_32 C40 C41 C42 C43 0.000 0.0 1 +0K8 const_33 C41 C42 C43 C44 0.000 0.0 1 +0K8 const_34 C42 C43 C44 N7 0.000 0.0 1 +0K8 const_35 C44 C43 C45 C46 0.000 0.0 1 +0K8 const_36 N7 C44 C48 N8 0.000 0.0 1 +0K8 const_37 C43 C45 C46 C47 0.000 0.0 1 +0K8 const_38 C10 C13 C14 C15 0.000 0.0 1 +0K8 sp2_sp2_2 C14 C13 C52 O59 0.000 5.0 1 +0K8 const_39 C45 C46 C47 C48 0.000 0.0 1 +0K8 const_40 C49 C47 C48 N8 0.000 0.0 1 +0K8 const_41 C48 C47 C49 C50 0.000 0.0 1 +0K8 const_42 C44 C48 N8 C51 180.000 0.0 1 +0K8 const_43 C47 C49 C50 C51 0.000 0.0 1 +0K8 const_44 C49 C50 C51 N8 0.000 0.0 1 +0K8 const_45 C50 C51 N8 C48 0.000 0.0 1 +0K8 sp2_sp2_3 O59 C52 C53 C54 180.000 5.0 1 +0K8 const_46 C52 C53 C54 C9 0.000 0.0 1 +0K8 const_47 C52 C53 C55 C56 180.000 0.0 1 +0K8 const_48 C9 C54 C58 C57 180.000 0.0 1 +0K8 sp2_sp2_4 C53 C54 C9 O60 180.000 5.0 1 +0K8 const_49 C53 C55 C56 C57 0.000 0.0 1 +0K8 const_50 C15 C14 N1 C16 0.000 0.0 1 +0K8 const_51 N1 C14 C15 N2 0.000 0.0 1 +0K8 const_52 C55 C56 C57 C58 0.000 0.0 1 +0K8 const_53 C56 C57 C58 C54 0.000 0.0 1 +0K8 const_54 C12 C15 N2 C17 180.000 0.0 1 +0K8 const_55 N2 C17 C24 C27 0.000 0.0 1 +0K8 const_56 C24 C17 N2 C15 180.000 0.0 1 +0K8 const_57 C18 C16 C17 C24 0.000 0.0 1 +0K8 const_58 C17 C16 N1 C14 0.000 0.0 1 +0K8 const_59 C17 C16 C18 C22 0.000 0.0 1 +0K8 const_60 C41 C40 N7 C44 0.000 0.0 1 +0K8 const_61 C48 C44 N7 C40 180.000 0.0 1 +0K8 const_62 C37 C38 N6 C39 0.000 0.0 1 +0K8 const_63 C35 C39 N6 C38 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +0K8 plan-15 RU1 0.060 +0K8 plan-15 N5 0.060 +0K8 plan-15 C31 0.060 +0K8 plan-15 C28 0.060 +0K8 plan-16 RU1 0.060 +0K8 plan-16 N6 0.060 +0K8 plan-16 C39 0.060 +0K8 plan-16 C38 0.060 +0K8 plan-17 RU1 0.060 +0K8 plan-17 N4 0.060 +0K8 plan-17 C25 0.060 +0K8 plan-17 C23 0.060 +0K8 plan-18 RU1 0.060 +0K8 plan-18 N8 0.060 +0K8 plan-18 C51 0.060 +0K8 plan-18 C48 0.060 +0K8 plan-19 RU1 0.060 +0K8 plan-19 N7 0.060 +0K8 plan-19 C40 0.060 +0K8 plan-19 C44 0.060 +0K8 plan-20 RU1 0.060 +0K8 plan-20 N3 0.060 +0K8 plan-20 C22 0.060 +0K8 plan-20 C21 0.060 +0K8 plan-1 C10 0.020 +0K8 plan-1 C11 0.020 +0K8 plan-1 C12 0.020 +0K8 plan-1 C13 0.020 +0K8 plan-1 C14 0.020 +0K8 plan-1 C15 0.020 +0K8 plan-1 C52 0.020 +0K8 plan-1 C9 0.020 +0K8 plan-1 H62 0.020 +0K8 plan-1 H63 0.020 +0K8 plan-1 N1 0.020 +0K8 plan-1 N2 0.020 +0K8 plan-2 C12 0.020 +0K8 plan-2 C13 0.020 +0K8 plan-2 C14 0.020 +0K8 plan-2 C15 0.020 +0K8 plan-2 C16 0.020 +0K8 plan-2 C17 0.020 +0K8 plan-2 C18 0.020 +0K8 plan-2 C24 0.020 +0K8 plan-2 N1 0.020 +0K8 plan-2 N2 0.020 +0K8 plan-3 C16 0.020 +0K8 plan-3 C18 0.020 +0K8 plan-3 C19 0.020 +0K8 plan-3 C20 0.020 +0K8 plan-3 C21 0.020 +0K8 plan-3 C22 0.020 +0K8 plan-3 C23 0.020 +0K8 plan-3 H64 0.020 +0K8 plan-3 H65 0.020 +0K8 plan-3 H66 0.020 +0K8 plan-3 N3 0.020 +0K8 plan-4 C16 0.020 +0K8 plan-4 C17 0.020 +0K8 plan-4 C18 0.020 +0K8 plan-4 C19 0.020 +0K8 plan-4 C22 0.020 +0K8 plan-4 C23 0.020 +0K8 plan-4 C24 0.020 +0K8 plan-4 C27 0.020 +0K8 plan-4 N1 0.020 +0K8 plan-4 N2 0.020 +0K8 plan-4 N3 0.020 +0K8 plan-4 N4 0.020 +0K8 plan-5 C17 0.020 +0K8 plan-5 C22 0.020 +0K8 plan-5 C23 0.020 +0K8 plan-5 C24 0.020 +0K8 plan-5 C25 0.020 +0K8 plan-5 C26 0.020 +0K8 plan-5 C27 0.020 +0K8 plan-5 H67 0.020 +0K8 plan-5 H68 0.020 +0K8 plan-5 H69 0.020 +0K8 plan-5 N4 0.020 +0K8 plan-6 C28 0.020 +0K8 plan-6 C29 0.020 +0K8 plan-6 C30 0.020 +0K8 plan-6 C31 0.020 +0K8 plan-6 C32 0.020 +0K8 plan-6 C33 0.020 +0K8 plan-6 C39 0.020 +0K8 plan-6 H70 0.020 +0K8 plan-6 H71 0.020 +0K8 plan-6 H72 0.020 +0K8 plan-6 N5 0.020 +0K8 plan-7 C30 0.020 +0K8 plan-7 C31 0.020 +0K8 plan-7 C32 0.020 +0K8 plan-7 C33 0.020 +0K8 plan-7 C34 0.020 +0K8 plan-7 C35 0.020 +0K8 plan-7 C36 0.020 +0K8 plan-7 C39 0.020 +0K8 plan-7 H73 0.020 +0K8 plan-7 H74 0.020 +0K8 plan-7 N5 0.020 +0K8 plan-7 N6 0.020 +0K8 plan-8 C31 0.020 +0K8 plan-8 C34 0.020 +0K8 plan-8 C35 0.020 +0K8 plan-8 C36 0.020 +0K8 plan-8 C37 0.020 +0K8 plan-8 C38 0.020 +0K8 plan-8 C39 0.020 +0K8 plan-8 H75 0.020 +0K8 plan-8 H76 0.020 +0K8 plan-8 H77 0.020 +0K8 plan-8 N6 0.020 +0K8 plan-9 C40 0.020 +0K8 plan-9 C41 0.020 +0K8 plan-9 C42 0.020 +0K8 plan-9 C43 0.020 +0K8 plan-9 C44 0.020 +0K8 plan-9 C45 0.020 +0K8 plan-9 C48 0.020 +0K8 plan-9 H78 0.020 +0K8 plan-9 H79 0.020 +0K8 plan-9 H80 0.020 +0K8 plan-9 N7 0.020 +0K8 plan-10 C42 0.020 +0K8 plan-10 C43 0.020 +0K8 plan-10 C44 0.020 +0K8 plan-10 C45 0.020 +0K8 plan-10 C46 0.020 +0K8 plan-10 C47 0.020 +0K8 plan-10 C48 0.020 +0K8 plan-10 C49 0.020 +0K8 plan-10 H81 0.020 +0K8 plan-10 H82 0.020 +0K8 plan-10 N7 0.020 +0K8 plan-10 N8 0.020 +0K8 plan-11 C44 0.020 +0K8 plan-11 C46 0.020 +0K8 plan-11 C47 0.020 +0K8 plan-11 C48 0.020 +0K8 plan-11 C49 0.020 +0K8 plan-11 C50 0.020 +0K8 plan-11 C51 0.020 +0K8 plan-11 H83 0.020 +0K8 plan-11 H84 0.020 +0K8 plan-11 H85 0.020 +0K8 plan-11 N8 0.020 +0K8 plan-12 C52 0.020 +0K8 plan-12 C53 0.020 +0K8 plan-12 C54 0.020 +0K8 plan-12 C55 0.020 +0K8 plan-12 C56 0.020 +0K8 plan-12 C57 0.020 +0K8 plan-12 C58 0.020 +0K8 plan-12 C9 0.020 +0K8 plan-12 H86 0.020 +0K8 plan-12 H87 0.020 +0K8 plan-12 H88 0.020 +0K8 plan-12 H89 0.020 +0K8 plan-13 C13 0.020 +0K8 plan-13 C52 0.020 +0K8 plan-13 C53 0.020 +0K8 plan-13 O59 0.020 +0K8 plan-14 C10 0.020 +0K8 plan-14 C54 0.020 +0K8 plan-14 C9 0.020 +0K8 plan-14 O60 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +0K8 ring-1 C10 YES +0K8 ring-1 C11 YES +0K8 ring-1 C12 YES +0K8 ring-1 C13 YES +0K8 ring-1 C14 YES +0K8 ring-1 C15 YES +0K8 ring-2 C10 NO +0K8 ring-2 C13 NO +0K8 ring-2 C52 NO +0K8 ring-2 C53 NO +0K8 ring-2 C54 NO +0K8 ring-2 C9 NO +0K8 ring-3 C14 YES +0K8 ring-3 C15 YES +0K8 ring-3 C17 YES +0K8 ring-3 C16 YES +0K8 ring-3 N1 YES +0K8 ring-3 N2 YES +0K8 ring-4 N3 YES +0K8 ring-4 C18 YES +0K8 ring-4 C19 YES +0K8 ring-4 C20 YES +0K8 ring-4 C21 YES +0K8 ring-4 C22 YES +0K8 ring-5 C17 YES +0K8 ring-5 C16 YES +0K8 ring-5 C18 YES +0K8 ring-5 C22 YES +0K8 ring-5 C23 YES +0K8 ring-5 C24 YES +0K8 ring-6 C23 YES +0K8 ring-6 C24 YES +0K8 ring-6 C25 YES +0K8 ring-6 C26 YES +0K8 ring-6 C27 YES +0K8 ring-6 N4 YES +0K8 ring-7 C28 YES +0K8 ring-7 C29 YES +0K8 ring-7 C30 YES +0K8 ring-7 C31 YES +0K8 ring-7 C32 YES +0K8 ring-7 N5 YES +0K8 ring-8 C31 YES +0K8 ring-8 C32 YES +0K8 ring-8 C33 YES +0K8 ring-8 C34 YES +0K8 ring-8 C35 YES +0K8 ring-8 C39 YES +0K8 ring-9 N6 YES +0K8 ring-9 C35 YES +0K8 ring-9 C36 YES +0K8 ring-9 C37 YES +0K8 ring-9 C38 YES +0K8 ring-9 C39 YES +0K8 ring-10 N7 YES +0K8 ring-10 C40 YES +0K8 ring-10 C41 YES +0K8 ring-10 C42 YES +0K8 ring-10 C43 YES +0K8 ring-10 C44 YES +0K8 ring-11 C43 YES +0K8 ring-11 C44 YES +0K8 ring-11 C45 YES +0K8 ring-11 C46 YES +0K8 ring-11 C47 YES +0K8 ring-11 C48 YES +0K8 ring-12 C47 YES +0K8 ring-12 C48 YES +0K8 ring-12 C49 YES +0K8 ring-12 C50 YES +0K8 ring-12 C51 YES +0K8 ring-12 N8 YES +0K8 ring-13 C53 YES +0K8 ring-13 C54 YES +0K8 ring-13 C55 YES +0K8 ring-13 C56 YES +0K8 ring-13 C57 YES +0K8 ring-13 C58 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +0K8 acedrg 311 'dictionary generator' +0K8 'acedrg_database' 12 'data source' +0K8 rdkit 2019.09.1 'Chemoinformatics tool' +0K8 servalcat 0.4.93 'optimization tool' +0K8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0KA.cif b/0/0KA.cif index 27c662226a..610e30bc48 100644 --- a/0/0KA.cif +++ b/0/0KA.cif @@ -7,32 +7,33 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -0KA 0KA "SILVER/IRON/SULFUR CLUSTER" NON-POLYMER 1 0 . +0KA 0KA "SILVER/IRON/SULFUR CLUSTER" NON-POLYMER 4 0 . data_comp_0KA loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0KA AG1 AG AG 0 -7.065 -8.521 13.759 -0KA FE1 FE FE 0 -7.662 -6.007 14.967 -0KA FE2 FE FE 0 -5.470 -6.162 13.916 -0KA FE3 FE FE 0 -7.469 -5.976 12.541 -0KA S1 S S -2 -9.163 -7.072 13.613 -0KA S2 S S -2 -6.728 -4.263 13.834 -0KA S3 S S -2 -5.712 -7.316 11.959 -0KA S4 S S -2 -6.017 -7.355 15.774 +0KA AG1 AG1 AG AG 0.00 -7.048 -8.505 13.753 +0KA FE1 FE1 FE FE 0.00 -7.673 -6.001 14.969 +0KA FE2 FE2 FE FE 0.00 -5.476 -6.130 13.924 +0KA FE3 FE3 FE FE 0.00 -7.473 -5.959 12.544 +0KA S1 S1 S S -2.00 -9.160 -7.075 13.607 +0KA S2 S2 S S -2.00 -6.753 -4.243 13.845 +0KA S3 S3 S S -2.00 -5.701 -7.279 11.962 +0KA S4 S4 S S -2.00 -6.017 -7.336 15.777 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist @@ -50,21 +51,16 @@ _chem_comp_bond.value_dist_esd 0KA FE1 S4 SING 2.27 0.04 2.27 0.04 0KA S1 FE1 SING 2.28 0.04 2.28 0.04 -loop_ -_acedrg_chem_comp_description_generator.comp_id -_acedrg_chem_comp_description_generator.program_name -_acedrg_chem_comp_description_generator.program_version -_acedrg_chem_comp_description_generator.descriptor -0KA acedrg 300 "dictionary generator" -0KA acedrg_database 12 "data source" - loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -0KA servalcat 0.4.88 'optimization tool' -0KA metalCoord 0.1.47 'metal coordination analysis' +0KA acedrg 311 'dictionary generator' +0KA 'acedrg_database' 12 'data source' +0KA rdkit 2019.09.1 'Chemoinformatics tool' +0KA metalCoord 0.1.63 'metal coordination analysis' +0KA servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -73,15 +69,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0KA S1 AG1 S3 109.088 10.437 -0KA S1 AG1 S4 109.088 10.437 -0KA S3 AG1 S4 109.088 10.437 -0KA S1 FE1 S4 109.495 7.609 -0KA S1 FE1 S2 109.495 7.609 -0KA S4 FE1 S2 109.495 7.609 -0KA S3 FE2 S4 109.495 7.609 -0KA S3 FE2 S2 109.495 7.609 -0KA S4 FE2 S2 109.495 7.609 -0KA S1 FE3 S2 109.495 7.609 -0KA S1 FE3 S3 109.495 7.609 -0KA S2 FE3 S3 109.495 7.609 +0KA S1 AG1 S3 109.09 10.44 +0KA S1 AG1 S4 109.09 10.44 +0KA S3 AG1 S4 109.09 10.44 +0KA S1 FE1 S4 109.5 7.61 +0KA S1 FE1 S2 109.5 7.61 +0KA S4 FE1 S2 109.5 7.61 +0KA S3 FE2 S4 109.5 7.61 +0KA S3 FE2 S2 109.5 7.61 +0KA S4 FE2 S2 109.5 7.61 +0KA S1 FE3 S2 109.5 7.61 +0KA S1 FE3 S3 109.5 7.61 +0KA S2 FE3 S3 109.5 7.61 diff --git a/0/0OD.cif b/0/0OD.cif index 05600b84cd..43642ea533 100644 --- a/0/0OD.cif +++ b/0/0OD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 0OD 0OD . NON-POLYMER 62 30 . data_comp_0OD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,69 +20,69 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0OD RH RH RH RH 4.00 8.980 -4.267 -6.324 -0OD CL1 CL1 CL CL -1 10.978 -2.968 -6.145 -0OD C1 C1 C CR5 0 15.097 -8.222 -14.007 -0OD N1 N1 N NH1 0 14.435 -7.134 -14.441 -0OD O1 O1 O O 0 15.982 -8.832 -14.625 -0OD S1 S1 S S2 0 11.467 -8.477 -13.560 -0OD C2 C2 C CH1 0 13.421 -6.674 -13.518 -0OD N2 N2 N NH1 0 14.635 -8.527 -12.781 -0OD O2 O2 O O 0 9.188 -10.617 -6.695 -0OD C3 C3 C CH2 0 12.000 -6.843 -14.055 -0OD N3 N3 N NH1 0 8.163 -9.535 -8.396 -0OD C4 C4 C CH1 0 13.624 -7.609 -12.296 -0OD C5 C5 C CH1 0 12.234 -8.236 -11.927 -0OD C6 C6 C CH2 0 12.213 -9.502 -11.063 -0OD C7 C7 C CH2 0 10.843 -9.948 -10.534 -0OD C8 C8 C CH2 0 10.887 -11.041 -9.454 -0OD C9 C9 C CH2 0 9.541 -11.496 -8.892 -0OD C10 C10 C C 0 8.943 -10.516 -7.906 -0OD C11 C11 C CH2 0 7.569 -8.432 -7.652 -0OD C12 C12 C CH2 0 8.536 -7.272 -7.471 -0OD C13 C13 C CR5 0 7.923 -6.084 -6.778 -0OD C14 C14 C CR5 0 7.273 -4.999 -7.413 -0OD C15 C15 C CR5 0 6.834 -4.097 -6.407 -0OD C16 C16 C CR5 0 7.210 -4.633 -5.147 -0OD C17 C17 C CR5 -1 7.886 -5.862 -5.381 -0OD C18 C18 C CH3 0 7.083 -4.809 -8.895 -0OD C19 C19 C CH3 0 6.110 -2.798 -6.643 -0OD C20 C20 C CH3 0 6.947 -4.000 -3.806 -0OD C21 C21 C CH3 0 8.451 -6.774 -4.324 -0OD CL2 CL2 CL CL -1 9.833 -2.524 -6.805 -0OD CL3 CL3 CL CL -1 10.846 -4.812 -5.853 -0OD H1 H1 H H 0 14.605 -6.766 -15.204 -0OD H2 H2 H H 0 13.589 -5.734 -13.270 -0OD H3 H3 H H 0 14.941 -9.201 -12.338 -0OD H4 H4 H H 0 11.990 -6.759 -15.041 -0OD H5 H5 H H 0 11.402 -6.152 -13.673 -0OD H6 H6 H H 0 7.991 -9.523 -9.255 -0OD H7 H7 H H 0 13.981 -7.098 -11.531 -0OD H8 H8 H H 0 11.707 -7.536 -11.444 -0OD H9 H9 H H 0 12.808 -9.358 -10.296 -0OD H10 H10 H H 0 12.591 -10.237 -11.589 -0OD H11 H11 H H 0 10.307 -10.278 -11.288 -0OD H12 H12 H H 0 10.373 -9.168 -10.164 -0OD H13 H13 H H 0 11.439 -10.714 -8.710 -0OD H14 H14 H H 0 11.346 -11.824 -9.830 -0OD H15 H15 H H 0 9.664 -12.359 -8.443 -0OD H16 H16 H H 0 8.911 -11.634 -9.632 -0OD H17 H17 H H 0 7.284 -8.756 -6.774 -0OD H18 H18 H H 0 6.781 -8.114 -8.135 -0OD H19 H19 H H 0 8.865 -7.000 -8.352 -0OD H20 H20 H H 0 9.310 -7.585 -6.961 -0OD H21 H21 H H 0 6.203 -4.442 -9.073 -0OD H22 H22 H H 0 7.162 -5.659 -9.356 -0OD H23 H23 H H 0 7.759 -4.199 -9.233 -0OD H24 H24 H H 0 5.544 -2.586 -5.885 -0OD H25 H25 H H 0 5.549 -2.865 -7.432 -0OD H26 H26 H H 0 6.756 -2.084 -6.770 -0OD H27 H27 H H 0 6.935 -4.677 -3.112 -0OD H28 H28 H H 0 6.086 -3.553 -3.812 -0OD H29 H29 H H 0 7.643 -3.353 -3.610 -0OD H30 H30 H H 0 8.685 -6.265 -3.532 -0OD H31 H31 H H 0 9.252 -7.212 -4.653 -0OD H32 H32 H H 0 7.792 -7.447 -4.089 +0OD RH RH RH RH 4.00 8.433 -3.956 -5.925 +0OD CL1 CL1 CL CL -1 9.601 -2.378 -4.475 +0OD C1 C1 C CR5 0 15.662 -9.266 -14.275 +0OD N1 N1 N NH1 0 15.084 -8.402 -15.130 +0OD O1 O1 O O 0 16.543 -10.092 -14.557 +0OD S1 S1 S S2 0 12.000 -9.208 -14.057 +0OD C2 C2 C CH1 0 14.056 -7.591 -14.517 +0OD N2 N2 N NH1 0 15.120 -9.071 -13.059 +0OD O2 O2 O O 0 9.277 -9.830 -6.956 +0OD C3 C3 C CH2 0 12.658 -7.886 -15.063 +0OD N3 N3 N NH1 0 8.091 -8.950 -8.667 +0OD C4 C4 C CH1 0 14.129 -8.015 -13.026 +0OD C5 C5 C CH1 0 12.685 -8.426 -12.562 +0OD C6 C6 C CH2 0 12.538 -9.310 -11.318 +0OD C7 C7 C CH2 0 11.123 -9.475 -10.749 +0OD C8 C8 C CH2 0 11.020 -10.431 -9.550 +0OD C9 C9 C CH2 0 9.611 -10.825 -9.104 +0OD C10 C10 C C 0 8.977 -9.827 -8.159 +0OD C11 C11 C CH2 0 7.336 -7.948 -7.925 +0OD C12 C12 C CH2 0 8.136 -6.679 -7.670 +0OD C13 C13 C CR5 0 7.532 -5.779 -6.624 +0OD C14 C14 C CR5 0 6.649 -4.698 -6.868 +0OD C15 C15 C CR5 0 6.312 -4.110 -5.616 +0OD C16 C16 C CR5 0 6.987 -4.838 -4.598 +0OD C17 C17 C CR5 -1 7.744 -5.867 -5.226 +0OD C18 C18 C CH3 0 6.154 -4.231 -8.212 +0OD C19 C19 C CH3 0 5.411 -2.921 -5.410 +0OD C20 C20 C CH3 0 6.922 -4.559 -3.119 +0OD C21 C21 C CH3 0 8.603 -6.877 -4.511 +0OD CL2 CL2 CL CL -1 10.655 -3.322 -6.711 +0OD CL3 CL3 CL CL -1 10.703 -4.812 -6.191 +0OD H1 H1 H H 0 15.318 -8.351 -15.959 +0OD H2 H2 H H 0 14.272 -6.633 -14.619 +0OD H3 H3 H H 0 15.367 -9.536 -12.375 +0OD H4 H4 H H 0 12.709 -8.164 -16.012 +0OD H5 H5 H H 0 12.085 -7.082 -14.999 +0OD H6 H6 H H 0 7.936 -8.952 -9.530 +0OD H7 H7 H H 0 14.461 -7.267 -12.475 +0OD H8 H8 H H 0 12.171 -7.584 -12.396 +0OD H9 H9 H H 0 13.110 -8.941 -10.611 +0OD H10 H10 H H 0 12.887 -10.200 -11.537 +0OD H11 H11 H H 0 10.529 -9.803 -11.461 +0OD H12 H12 H H 0 10.787 -8.594 -10.473 +0OD H13 H13 H H 0 11.484 -10.015 -8.790 +0OD H14 H14 H H 0 11.512 -11.254 -9.768 +0OD H15 H15 H H 0 9.658 -11.695 -8.653 +0OD H16 H16 H H 0 9.039 -10.934 -9.895 +0OD H17 H17 H H 0 7.058 -8.331 -7.069 +0OD H18 H18 H H 0 6.534 -7.718 -8.435 +0OD H19 H19 H H 0 8.218 -6.189 -8.513 +0OD H20 H20 H H 0 9.041 -6.930 -7.398 +0OD H21 H21 H H 0 5.229 -3.947 -8.146 +0OD H22 H22 H H 0 6.209 -4.951 -8.858 +0OD H23 H23 H H 0 6.697 -3.486 -8.517 +0OD H24 H24 H H 0 4.974 -2.977 -4.546 +0OD H25 H25 H H 0 4.726 -2.897 -6.097 +0OD H26 H26 H H 0 5.935 -2.105 -5.452 +0OD H27 H27 H H 0 7.097 -5.370 -2.617 +0OD H28 H28 H H 0 6.040 -4.234 -2.879 +0OD H29 H29 H H 0 7.585 -3.889 -2.886 +0OD H30 H30 H H 0 8.995 -6.479 -3.718 +0OD H31 H31 H H 0 9.321 -7.177 -5.090 +0OD H32 H32 H H 0 8.061 -7.639 -4.252 loop_ _chem_comp_acedrg.comp_id @@ -162,14 +161,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0OD RH C15 SING n 2.12 0.12 2.12 0.12 -0OD RH C17 SING n 2.12 0.12 2.12 0.12 -0OD RH C16 SING n 2.12 0.12 2.12 0.12 -0OD RH CL1 SING n 2.39 0.05 2.39 0.05 -0OD C13 RH SING n 2.12 0.12 2.12 0.12 -0OD C14 RH SING n 2.12 0.12 2.12 0.12 -0OD RH CL2 SING n 2.0 0.01 2.0 0.01 -0OD RH CL3 SING n 2.0 0.01 2.0 0.01 +0OD RH C15 SINGLE n 2.15 0.2 2.15 0.2 +0OD RH C17 SINGLE n 2.15 0.2 2.15 0.2 +0OD RH C16 SINGLE n 2.15 0.2 2.15 0.2 +0OD RH CL1 SINGLE n 2.44 0.2 2.44 0.2 +0OD C13 RH SINGLE n 2.15 0.2 2.15 0.2 +0OD C14 RH SINGLE n 2.15 0.2 2.15 0.2 +0OD RH CL2 SINGLE n 2.44 0.2 2.44 0.2 +0OD RH CL3 SINGLE n 2.44 0.2 2.44 0.2 0OD C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 0OD N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 0OD C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 @@ -354,21 +353,6 @@ _chem_comp_angle.value_angle_esd 0OD H30 C21 H31 109.322 1.87 0OD H30 C21 H32 109.322 1.87 0OD H31 C21 H32 109.322 1.87 -0OD C13 RH C17 38.084 5.0 -0OD C13 RH C14 38.15 5.0 -0OD C13 RH C15 63.399 5.0 -0OD C13 RH CL1 153.069 5.0 -0OD C13 RH C16 63.375 5.0 -0OD C17 RH C14 63.439 5.0 -0OD C17 RH C15 63.147 5.0 -0OD C17 RH CL1 143.143 5.0 -0OD C17 RH C16 37.617 5.0 -0OD C14 RH C15 37.608 5.0 -0OD C14 RH CL1 152.922 5.0 -0OD C14 RH C16 63.142 5.0 -0OD C15 RH CL1 142.912 5.0 -0OD C15 RH C16 37.777 5.0 -0OD CL1 RH C16 137.914 5.0 loop_ _chem_comp_tor.comp_id @@ -380,41 +364,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0OD sp3_sp3_14 C2 C4 C5 C6 60.000 10.0 3 -0OD sp3_sp3_34 S1 C5 C6 C7 180.000 10.0 3 -0OD sp3_sp3_43 C5 C6 C7 C8 180.000 10.0 3 -0OD sp3_sp3_52 C6 C7 C8 C9 180.000 10.0 3 -0OD sp3_sp3_61 C7 C8 C9 C10 180.000 10.0 3 -0OD sp2_sp3_20 N3 C10 C9 C8 120.000 20.0 6 -0OD sp3_sp3_70 N3 C11 C12 C13 180.000 10.0 3 -0OD sp2_sp3_26 C17 C13 C12 C11 -90.000 20.0 6 -0OD const_29 C17 C13 C14 C15 0.000 0.0 1 -0OD const_32 C12 C13 C14 C18 0.000 0.0 1 -0OD const_sp2_sp2_1 C14 C13 C17 C16 0.000 0.0 1 -0OD const_sp2_sp2_4 C12 C13 C17 C21 0.000 0.0 1 -0OD sp2_sp2_21 N2 C1 N1 C2 0.000 5.0 1 -0OD sp2_sp2_24 O1 C1 N1 H1 0.000 5.0 1 -0OD sp2_sp2_17 N1 C1 N2 C4 0.000 5.0 1 -0OD sp2_sp2_20 O1 C1 N2 H3 0.000 5.0 1 -0OD const_13 C13 C14 C15 C16 0.000 0.0 1 -0OD const_16 C18 C14 C15 C19 0.000 0.0 1 -0OD sp2_sp3_49 C13 C14 C18 H21 150.000 20.0 6 -0OD const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 -0OD const_12 C19 C15 C16 C20 0.000 0.0 1 -0OD sp2_sp3_31 C14 C15 C19 H24 150.000 20.0 6 -0OD const_sp2_sp2_5 C15 C16 C17 C13 0.000 0.0 1 -0OD const_sp2_sp2_8 C20 C16 C17 C21 0.000 0.0 1 -0OD sp2_sp3_37 C15 C16 C20 H27 150.000 20.0 6 -0OD sp2_sp3_43 C13 C17 C21 H30 150.000 20.0 6 -0OD sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 -0OD sp3_sp3_11 C6 C5 S1 C3 -60.000 10.0 3 -0OD sp3_sp3_31 C2 C3 S1 C5 180.000 10.0 3 -0OD sp3_sp3_1 N1 C2 C4 N2 60.000 10.0 3 -0OD sp3_sp3_25 N1 C2 C3 S1 180.000 10.0 3 -0OD sp2_sp3_1 C1 N2 C4 C2 0.000 20.0 6 -0OD sp2_sp2_25 C9 C10 N3 C11 180.000 5.0 2 -0OD sp2_sp2_28 O2 C10 N3 H6 180.000 5.0 2 -0OD sp2_sp3_14 C10 N3 C11 C12 120.000 20.0 6 +0OD sp3_sp3_1 C2 C4 C5 C6 60.000 10.0 3 +0OD sp3_sp3_2 S1 C5 C6 C7 180.000 10.0 3 +0OD sp3_sp3_3 C5 C6 C7 C8 180.000 10.0 3 +0OD sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +0OD sp3_sp3_5 C7 C8 C9 C10 180.000 10.0 3 +0OD sp2_sp3_1 N3 C10 C9 C8 120.000 20.0 6 +0OD sp3_sp3_6 N3 C11 C12 C13 180.000 10.0 3 +0OD sp2_sp3_2 C17 C13 C12 C11 -90.000 20.0 6 +0OD const_0 C12 C13 C14 C18 0.000 0.0 1 +0OD const_1 C12 C13 C17 C21 0.000 0.0 1 +0OD sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +0OD sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +0OD const_2 C18 C14 C15 C19 0.000 0.0 1 +0OD sp2_sp3_3 C13 C14 C18 H21 150.000 20.0 6 +0OD const_3 C19 C15 C16 C20 0.000 0.0 1 +0OD sp2_sp3_4 C14 C15 C19 H24 150.000 20.0 6 +0OD const_4 C20 C16 C17 C21 0.000 0.0 1 +0OD sp2_sp3_5 C15 C16 C20 H27 150.000 20.0 6 +0OD sp2_sp3_6 C13 C17 C21 H30 150.000 20.0 6 +0OD sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 +0OD sp3_sp3_7 C6 C5 S1 C3 -60.000 10.0 3 +0OD sp3_sp3_8 C2 C3 S1 C5 180.000 10.0 3 +0OD sp3_sp3_9 N1 C2 C4 N2 60.000 10.0 3 +0OD sp3_sp3_10 N1 C2 C3 S1 180.000 10.0 3 +0OD sp2_sp3_8 C1 N2 C4 C2 0.000 20.0 6 +0OD sp2_sp2_3 C9 C10 N3 C11 180.000 5.0 2 +0OD sp2_sp3_9 C10 N3 C11 C12 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -490,14 +466,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -0OD acedrg 289 "dictionary generator" -0OD acedrg_database 12 "data source" -0OD rdkit 2019.09.1 "Chemoinformatics tool" -0OD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0OD servalcat 0.4.62 'optimization tool' +0OD acedrg 311 'dictionary generator' +0OD 'acedrg_database' 12 'data source' +0OD rdkit 2019.09.1 'Chemoinformatics tool' +0OD servalcat 0.4.93 'optimization tool' +0OD metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0TE.cif b/0/0TE.cif index a024236fac..365e7375a2 100644 --- a/0/0TE.cif +++ b/0/0TE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 0TE 0TE . NON-POLYMER 31 20 . data_comp_0TE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,38 +20,38 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0TE CU1 CU1 CU CU 4.00 -50.965 45.000 25.891 -0TE CL1 CL1 CL CL -1 -53.019 46.328 26.044 -0TE C1 C1 C CR16 0 -53.233 42.969 25.532 -0TE N1 N1 N NRD6 -1 -51.964 43.257 25.873 -0TE S1 S1 S S1 -1 -49.683 46.896 26.001 -0TE C2 C2 C CR16 0 -53.565 41.823 24.825 -0TE N2 N2 N NRD6 0 -48.932 41.445 27.877 -0TE S2 S2 S S2 0 -46.900 46.875 27.094 -0TE C3 C3 C CR16 0 -52.557 40.940 24.464 -0TE N3 N3 N N -1 -49.195 44.014 25.694 -0TE C4 C4 C CR16 0 -51.243 41.229 24.817 -0TE N4 N4 N N 0 -48.408 44.667 26.637 -0TE C5 C5 C CR6 0 -50.975 42.418 25.540 -0TE C6 C6 C C 0 -49.588 42.781 25.954 -0TE C7 C7 C CR6 0 -48.661 41.822 26.604 -0TE C8 C8 C CR16 0 -47.565 41.341 25.918 -0TE C9 C9 C CR16 0 -46.719 40.449 26.547 -0TE C10 C10 C CR16 0 -46.986 40.061 27.838 -0TE C11 C11 C CR16 0 -48.096 40.580 28.461 -0TE C12 C12 C C 0 -48.359 46.048 26.569 -0TE C13 C13 C CH3 0 -47.101 47.395 28.810 -0TE H1 H1 H H 0 -53.930 43.555 25.773 -0TE H2 H2 H H 0 -54.454 41.627 24.586 -0TE H3 H3 H H 0 -52.759 40.154 23.985 -0TE H4 H4 H H 0 -50.554 40.651 24.584 -0TE H5 H5 H H 0 -47.401 41.617 25.042 -0TE H6 H6 H H 0 -45.965 40.109 26.095 -0TE H7 H7 H H 0 -46.422 39.454 28.286 -0TE H8 H8 H H 0 -48.281 40.315 29.348 -0TE H9 H9 H H 0 -46.297 47.854 29.099 -0TE H10 H10 H H 0 -47.249 46.612 29.363 -0TE H11 H11 H H 0 -47.862 47.992 28.874 +0TE CU1 CU1 CU CU 4.00 -50.793 44.918 24.709 +0TE CL1 CL1 CL CL -1 -52.355 46.073 23.046 +0TE C1 C1 C CR16 0 -52.903 42.889 24.361 +0TE N1 N1 N NRD6 -1 -51.740 43.206 24.957 +0TE S1 S1 S S1 -1 -49.403 46.725 24.772 +0TE C2 C2 C CR16 0 -53.437 41.613 24.422 +0TE N2 N2 N NRD6 0 -49.471 41.182 28.079 +0TE S2 S2 S S2 0 -47.115 47.213 26.561 +0TE C3 C3 C CR16 0 -52.744 40.628 25.110 +0TE N3 N3 N N -1 -49.546 44.059 25.930 +0TE C4 C4 C CR16 0 -51.541 40.948 25.730 +0TE N4 N4 N N 0 -48.542 44.864 26.463 +0TE C5 C5 C CR6 0 -51.069 42.292 25.673 +0TE C6 C6 C C 0 -49.794 42.804 26.319 +0TE C7 C7 C CR6 0 -48.872 41.982 27.155 +0TE C8 C8 C CR16 0 -47.489 42.100 27.113 +0TE C9 C9 C CR16 0 -46.715 41.317 27.947 +0TE C10 C10 C CR16 0 -47.324 40.480 28.848 +0TE C11 C11 C CR16 0 -48.696 40.440 28.876 +0TE C12 C12 C C 0 -48.379 46.154 25.967 +0TE C13 C13 C CH3 0 -46.220 46.264 27.794 +0TE H1 H1 H H 0 -53.388 43.540 23.888 +0TE H2 H2 H H 0 -54.255 41.396 24.010 +0TE H3 H3 H H 0 -53.084 39.751 25.157 +0TE H4 H4 H H 0 -51.050 40.289 26.158 +0TE H5 H5 H H 0 -47.087 42.658 26.485 +0TE H6 H6 H H 0 -45.774 41.365 27.905 +0TE H7 H7 H H 0 -46.814 39.945 29.433 +0TE H8 H8 H H 0 -49.118 39.866 29.495 +0TE H9 H9 H H 0 -46.824 46.012 28.508 +0TE H10 H10 H H 0 -45.500 46.803 28.154 +0TE H11 H11 H H 0 -45.853 45.467 27.382 loop_ _chem_comp_acedrg.comp_id @@ -100,10 +99,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0TE CL1 CU1 SING n 2.41 0.21 2.41 0.21 -0TE CU1 N1 SING n 2.03 0.06 2.03 0.06 -0TE CU1 S1 SING n 2.33 0.05 2.33 0.05 -0TE CU1 N3 SING n 2.03 0.06 2.03 0.06 +0TE CL1 CU1 SINGLE n 2.41 0.21 2.41 0.21 +0TE CU1 N1 SINGLE n 2.03 0.06 2.03 0.06 +0TE CU1 S1 SINGLE n 2.33 0.05 2.33 0.05 +0TE CU1 N3 SINGLE n 2.03 0.06 2.03 0.06 0TE C1 C2 DOUBLE n 1.369 0.0200 1.369 0.0200 0TE C1 N1 SINGLE n 1.334 0.0140 1.334 0.0140 0TE C2 C3 SINGLE n 1.376 0.0163 1.376 0.0163 @@ -113,11 +112,11 @@ _chem_comp_bond.value_dist_esd 0TE C4 C5 SINGLE n 1.395 0.0200 1.395 0.0200 0TE C5 C6 DOUBLE n 1.486 0.0200 1.486 0.0200 0TE N3 C6 SINGLE n 1.308 0.0200 1.308 0.0200 -0TE N3 N4 SINGLE n 1.380 0.0200 1.380 0.0200 +0TE N3 N4 SINGLE n 1.381 0.0200 1.381 0.0200 0TE N4 C12 DOUBLE n 1.380 0.0200 1.380 0.0200 -0TE S2 C12 SINGLE n 1.758 0.0200 1.758 0.0200 +0TE S2 C12 SINGLE n 1.743 0.0192 1.743 0.0192 0TE C6 C7 SINGLE n 1.482 0.0100 1.482 0.0100 -0TE S2 C13 SINGLE n 1.804 0.0200 1.804 0.0200 +0TE S2 C13 SINGLE n 1.794 0.0109 1.794 0.0109 0TE C7 C8 SINGLE y 1.377 0.0173 1.377 0.0173 0TE C8 C9 DOUBLE y 1.380 0.0102 1.380 0.0102 0TE N2 C7 DOUBLE y 1.357 0.0200 1.357 0.0200 @@ -132,9 +131,9 @@ _chem_comp_bond.value_dist_esd 0TE C9 H6 SINGLE n 1.085 0.0150 0.943 0.0195 0TE C10 H7 SINGLE n 1.085 0.0150 0.943 0.0187 0TE C11 H8 SINGLE n 1.085 0.0150 0.944 0.0200 -0TE C13 H9 SINGLE n 1.092 0.0100 0.970 0.0168 -0TE C13 H10 SINGLE n 1.092 0.0100 0.970 0.0168 -0TE C13 H11 SINGLE n 1.092 0.0100 0.970 0.0168 +0TE C13 H9 SINGLE n 1.092 0.0100 0.969 0.0172 +0TE C13 H10 SINGLE n 1.092 0.0100 0.969 0.0172 +0TE C13 H11 SINGLE n 1.092 0.0100 0.969 0.0172 loop_ _chem_comp_angle.comp_id @@ -143,60 +142,64 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0TE CU1 S1 C12 109.47 5.0 -0TE C2 C1 N1 122.368 1.50 -0TE C2 C1 H1 117.903 3.00 -0TE N1 C1 H1 119.729 3.00 -0TE C1 N1 C5 118.269 3.00 -0TE C1 C2 C3 119.858 3.00 -0TE C1 C2 H2 121.122 3.00 -0TE C3 C2 H2 119.020 1.50 -0TE C7 N2 C11 118.175 1.50 -0TE C12 S2 C13 109.471 3.00 -0TE C2 C3 C4 119.298 1.50 -0TE C2 C3 H3 120.396 1.50 -0TE C4 C3 H3 120.306 1.50 -0TE C6 N3 N4 113.784 3.00 -0TE C3 C4 C5 119.142 1.50 -0TE C3 C4 H4 120.470 1.50 -0TE C5 C4 H4 120.385 3.00 -0TE N3 N4 C12 116.431 3.00 -0TE N1 C5 C4 121.069 1.50 -0TE N1 C5 C6 117.113 3.00 -0TE C4 C5 C6 121.818 3.00 -0TE C5 C6 N3 117.572 3.00 -0TE C5 C6 C7 124.290 3.00 -0TE N3 C6 C7 118.139 3.00 -0TE C6 C7 C8 120.099 3.00 -0TE C6 C7 N2 117.983 3.00 -0TE C8 C7 N2 121.918 1.50 -0TE C7 C8 C9 118.615 1.50 -0TE C7 C8 H5 120.543 2.88 -0TE C9 C8 H5 120.842 1.50 -0TE C8 C9 C10 119.110 1.50 -0TE C8 C9 H6 120.430 1.50 -0TE C10 C9 H6 120.461 1.50 -0TE C9 C10 C11 118.496 1.50 -0TE C9 C10 H7 120.818 1.50 -0TE C11 C10 H7 120.683 1.50 -0TE N2 C11 C10 123.690 1.50 -0TE N2 C11 H8 117.886 1.50 -0TE C10 C11 H8 118.424 1.50 -0TE S1 C12 N4 121.166 3.00 -0TE S1 C12 S2 120.650 3.00 -0TE N4 C12 S2 118.184 3.00 -0TE S2 C13 H9 108.757 3.00 -0TE S2 C13 H10 108.757 3.00 -0TE S2 C13 H11 108.757 3.00 -0TE H9 C13 H10 109.569 2.44 -0TE H9 C13 H11 109.569 2.44 -0TE H10 C13 H11 109.569 2.44 -0TE CL1 CU1 N1 90.0 5.0 -0TE CL1 CU1 S1 90.0 5.0 -0TE CL1 CU1 N3 180.0 5.0 -0TE N1 CU1 S1 180.0 5.0 -0TE N1 CU1 N3 90.0 5.0 -0TE S1 CU1 N3 90.0 5.0 +0TE CU1 N1 C1 120.8655 5.0 +0TE CU1 N1 C5 120.8655 5.0 +0TE CU1 S1 C12 109.47 5.0 +0TE CU1 N3 C6 123.1080 5.0 +0TE CU1 N3 N4 123.1080 5.0 +0TE C2 C1 N1 122.368 1.50 +0TE C2 C1 H1 117.903 3.00 +0TE N1 C1 H1 119.729 3.00 +0TE C1 N1 C5 118.269 3.00 +0TE C1 C2 C3 119.858 3.00 +0TE C1 C2 H2 121.122 3.00 +0TE C3 C2 H2 119.020 1.50 +0TE C7 N2 C11 118.175 1.50 +0TE C12 S2 C13 100.232 2.72 +0TE C2 C3 C4 119.298 1.50 +0TE C2 C3 H3 120.396 1.50 +0TE C4 C3 H3 120.306 1.50 +0TE C6 N3 N4 113.784 3.00 +0TE C3 C4 C5 119.142 1.50 +0TE C3 C4 H4 120.470 1.50 +0TE C5 C4 H4 120.385 3.00 +0TE N3 N4 C12 116.431 3.00 +0TE N1 C5 C4 121.069 1.50 +0TE N1 C5 C6 117.113 3.00 +0TE C4 C5 C6 121.818 3.00 +0TE C5 C6 N3 117.572 3.00 +0TE C5 C6 C7 124.290 3.00 +0TE N3 C6 C7 118.139 3.00 +0TE C6 C7 C8 120.099 3.00 +0TE C6 C7 N2 117.983 3.00 +0TE C8 C7 N2 121.918 1.50 +0TE C7 C8 C9 118.615 1.50 +0TE C7 C8 H5 120.543 2.88 +0TE C9 C8 H5 120.842 1.50 +0TE C8 C9 C10 119.110 1.50 +0TE C8 C9 H6 120.430 1.50 +0TE C10 C9 H6 120.461 1.50 +0TE C9 C10 C11 118.496 1.50 +0TE C9 C10 H7 120.818 1.50 +0TE C11 C10 H7 120.683 1.50 +0TE N2 C11 C10 123.690 1.50 +0TE N2 C11 H8 117.886 1.50 +0TE C10 C11 H8 118.424 1.50 +0TE S1 C12 N4 121.166 3.00 +0TE S1 C12 S2 120.650 3.00 +0TE N4 C12 S2 118.184 3.00 +0TE S2 C13 H9 109.379 1.52 +0TE S2 C13 H10 109.379 1.52 +0TE S2 C13 H11 109.379 1.52 +0TE H9 C13 H10 109.569 2.44 +0TE H9 C13 H11 109.569 2.44 +0TE H10 C13 H11 109.569 2.44 +0TE CL1 CU1 N1 90.0 5.0 +0TE CL1 CU1 S1 90.0 5.0 +0TE CL1 CU1 N3 180.0 5.0 +0TE N1 CU1 S1 180.0 5.0 +0TE N1 CU1 N3 90.0 5.0 +0TE S1 CU1 N3 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -208,79 +211,78 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0TE sp2_sp2_46 S1 C12 N4 N3 180.000 5.0 2 -0TE sp2_sp2_39 C4 C5 C6 C7 180.000 5.0 2 -0TE sp2_sp2_42 N1 C5 C6 N3 180.000 5.0 2 -0TE sp2_sp2_48 C5 C6 C7 C8 180.000 5.0 2 -0TE sp2_sp2_51 N3 C6 C7 N2 180.000 5.0 2 -0TE const_sp2_sp2_3 N2 C7 C8 C9 0.000 0.0 1 -0TE const_sp2_sp2_6 C6 C7 C8 H5 0.000 0.0 1 -0TE const_sp2_sp2_7 C7 C8 C9 C10 0.000 0.0 1 -0TE const_10 H5 C8 C9 H6 0.000 0.0 1 -0TE const_11 C11 C10 C9 C8 0.000 0.0 1 -0TE const_14 H7 C10 C9 H6 0.000 0.0 1 -0TE const_15 C9 C10 C11 N2 0.000 0.0 1 -0TE const_18 H7 C10 C11 H8 0.000 0.0 1 -0TE sp2_sp2_37 C2 C1 N1 C5 0.000 5.0 1 -0TE sp2_sp2_19 N1 C1 C2 C3 0.000 5.0 1 -0TE sp2_sp2_22 H1 C1 C2 H2 0.000 5.0 1 -0TE sp2_sp2_35 C4 C5 N1 C1 0.000 5.0 1 -0TE sp2_sp2_23 C1 C2 C3 C4 0.000 5.0 1 -0TE sp2_sp2_26 H2 C2 C3 H3 0.000 5.0 1 -0TE const_sp2_sp2_1 C8 C7 N2 C11 0.000 0.0 1 -0TE const_52 C10 C11 N2 C7 0.000 0.0 1 -0TE sp3_sp3_1 H9 C13 S2 C12 180.000 10.0 3 -0TE sp2_sp2_27 C2 C3 C4 C5 0.000 5.0 1 -0TE sp2_sp2_30 H3 C3 C4 H4 0.000 5.0 1 -0TE sp2_sp2_45 C6 N3 N4 C12 180.000 5.0 2 -0TE sp2_sp2_43 C5 C6 N3 N4 180.000 5.0 2 -0TE sp2_sp2_31 C3 C4 C5 N1 0.000 5.0 1 -0TE sp2_sp2_34 H4 C4 C5 C6 0.000 5.0 1 +0TE sp2_sp2_1 S1 C12 N4 N3 180.000 5.0 2 +0TE sp2_sp2_2 N1 C5 C6 N3 180.000 5.0 2 +0TE sp2_sp2_3 N3 C6 C7 C8 0.000 5.0 2 +0TE const_0 C6 C7 C8 C9 180.000 0.0 1 +0TE const_1 C7 C8 C9 C10 0.000 0.0 1 +0TE const_2 C11 C10 C9 C8 0.000 0.0 1 +0TE const_3 C9 C10 C11 N2 0.000 0.0 1 +0TE sp2_sp2_4 C2 C1 N1 C5 0.000 5.0 1 +0TE sp2_sp2_5 N1 C1 C2 C3 0.000 5.0 1 +0TE sp2_sp2_6 C6 C5 N1 C1 180.000 5.0 1 +0TE sp2_sp2_7 C1 C2 C3 C4 0.000 5.0 1 +0TE const_4 C6 C7 N2 C11 180.000 0.0 1 +0TE const_5 C10 C11 N2 C7 0.000 0.0 1 +0TE sp2_sp2_8 S1 C12 S2 C13 180.000 5.0 2 +0TE sp2_sp3_1 H9 C13 S2 C12 -60.000 20.0 3 +0TE sp2_sp2_9 C2 C3 C4 C5 0.000 5.0 1 +0TE sp2_sp2_10 C6 N3 N4 C12 180.000 5.0 2 +0TE sp2_sp2_11 C5 C6 N3 N4 180.000 5.0 2 +0TE sp2_sp2_12 C3 C4 C5 C6 180.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -0TE plan-1 C10 0.020 -0TE plan-1 C11 0.020 -0TE plan-1 C6 0.020 -0TE plan-1 C7 0.020 -0TE plan-1 C8 0.020 -0TE plan-1 C9 0.020 -0TE plan-1 H5 0.020 -0TE plan-1 H6 0.020 -0TE plan-1 H7 0.020 -0TE plan-1 H8 0.020 -0TE plan-1 N2 0.020 -0TE plan-2 C1 0.020 -0TE plan-2 C2 0.020 -0TE plan-2 H1 0.020 -0TE plan-2 N1 0.020 -0TE plan-3 C1 0.020 -0TE plan-3 C2 0.020 -0TE plan-3 C3 0.020 -0TE plan-3 H2 0.020 -0TE plan-4 C2 0.020 -0TE plan-4 C3 0.020 -0TE plan-4 C4 0.020 -0TE plan-4 H3 0.020 -0TE plan-5 C3 0.020 -0TE plan-5 C4 0.020 -0TE plan-5 C5 0.020 -0TE plan-5 H4 0.020 -0TE plan-6 C4 0.020 -0TE plan-6 C5 0.020 -0TE plan-6 C6 0.020 -0TE plan-6 N1 0.020 -0TE plan-7 C5 0.020 -0TE plan-7 C6 0.020 -0TE plan-7 C7 0.020 -0TE plan-7 N3 0.020 -0TE plan-8 C12 0.020 -0TE plan-8 N4 0.020 -0TE plan-8 S1 0.020 -0TE plan-8 S2 0.020 +0TE plan-9 CU1 0.060 +0TE plan-9 N1 0.060 +0TE plan-9 C1 0.060 +0TE plan-9 C5 0.060 +0TE plan-10 CU1 0.060 +0TE plan-10 N3 0.060 +0TE plan-10 C6 0.060 +0TE plan-10 N4 0.060 +0TE plan-1 C10 0.020 +0TE plan-1 C11 0.020 +0TE plan-1 C6 0.020 +0TE plan-1 C7 0.020 +0TE plan-1 C8 0.020 +0TE plan-1 C9 0.020 +0TE plan-1 H5 0.020 +0TE plan-1 H6 0.020 +0TE plan-1 H7 0.020 +0TE plan-1 H8 0.020 +0TE plan-1 N2 0.020 +0TE plan-2 C1 0.020 +0TE plan-2 C2 0.020 +0TE plan-2 H1 0.020 +0TE plan-2 N1 0.020 +0TE plan-3 C1 0.020 +0TE plan-3 C2 0.020 +0TE plan-3 C3 0.020 +0TE plan-3 H2 0.020 +0TE plan-4 C2 0.020 +0TE plan-4 C3 0.020 +0TE plan-4 C4 0.020 +0TE plan-4 H3 0.020 +0TE plan-5 C3 0.020 +0TE plan-5 C4 0.020 +0TE plan-5 C5 0.020 +0TE plan-5 H4 0.020 +0TE plan-6 C4 0.020 +0TE plan-6 C5 0.020 +0TE plan-6 C6 0.020 +0TE plan-6 N1 0.020 +0TE plan-7 C5 0.020 +0TE plan-7 C6 0.020 +0TE plan-7 C7 0.020 +0TE plan-7 N3 0.020 +0TE plan-8 C12 0.020 +0TE plan-8 N4 0.020 +0TE plan-8 S1 0.020 +0TE plan-8 S2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -305,14 +307,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -0TE acedrg 289 "dictionary generator" -0TE acedrg_database 12 "data source" -0TE rdkit 2019.09.1 "Chemoinformatics tool" -0TE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0TE servalcat 0.4.62 'optimization tool' +0TE acedrg 311 'dictionary generator' +0TE 'acedrg_database' 12 'data source' +0TE rdkit 2019.09.1 'Chemoinformatics tool' +0TE servalcat 0.4.93 'optimization tool' +0TE metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0TN.cif b/0/0TN.cif index 8e79f2d4ce..77ac74c0d9 100644 --- a/0/0TN.cif +++ b/0/0TN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 0TN 0TN "Delta-Ru(phen)2(dppz) complex" NON-POLYMER 76 50 . data_comp_0TN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0TN RU RU RU RU 0.00 4.298 23.420 4.458 -0TN C1 C1 C CR66 0 2.624 21.312 3.088 -0TN N1 N1 N NRD6 0 4.730 21.279 4.317 -0TN C2 C2 C CR16 0 1.339 23.204 3.055 -0TN N2 N2 N NRD6 0 2.460 22.608 3.448 -0TN C3 C3 C CR16 0 0.336 22.602 2.286 -0TN N3 N3 N NRD6 0 0.946 18.668 1.125 -0TN C4 C4 C CR16 0 0.509 21.309 1.888 -0TN N4 N4 N NRD6 0 3.281 17.292 1.914 -0TN C5 C5 C CR66 0 1.663 20.625 2.284 -0TN N5 N5 N NRD6 0 3.018 23.595 6.312 -0TN C6 C6 C CR66 0 1.879 19.242 1.878 -0TN C7 C7 C CR66 0 3.065 18.558 2.275 -0TN C8 C8 C CR66 0 4.055 19.249 3.111 -0TN N8 N8 N NRD6 0 5.804 23.838 6.031 -0TN C9 C9 C CR16 0 5.227 18.613 3.539 -0TN N9 N9 N NRD6 0 5.946 23.771 2.889 -0TN C10 C10 C CR66 0 3.850 20.613 3.519 -0TN C11 C11 C CR16 0 6.114 19.300 4.323 -0TN C12 C12 C CR16 0 5.817 20.620 4.694 -0TN N12 N12 N NRD6 0 3.830 25.415 3.711 -0TN C13 C13 C CR66 0 2.337 16.695 1.144 -0TN C14 C14 C CR16 0 2.509 15.349 0.716 -0TN C15 C15 C CR66 0 1.155 17.390 0.749 -0TN C16 C16 C CR16 0 0.187 16.727 -0.055 -0TN C17 C17 C CR16 0 0.392 15.440 -0.442 -0TN C18 C18 C CR16 0 1.560 14.749 -0.055 -0TN C19 C19 C CR66 0 3.810 23.575 7.425 -0TN C20 C20 C CR16 0 1.706 23.513 6.504 -0TN C21 C21 C CR16 0 1.094 23.374 7.756 -0TN C22 C22 C CR66 0 3.266 23.435 8.727 -0TN C23 C23 C CR16 0 4.125 23.401 9.864 -0TN C24 C24 C CR16 0 5.446 23.499 9.733 -0TN C25 C25 C CR66 0 6.053 23.648 8.450 -0TN C26 C26 C CR66 0 5.255 23.686 7.279 -0TN C27 C27 C CR16 0 7.980 23.901 7.074 -0TN C28 C28 C CR16 0 7.126 23.936 5.964 -0TN C29 C29 C CR66 0 5.700 24.930 2.211 -0TN C30 C30 C CR16 0 6.992 23.053 2.494 -0TN C31 C31 C CR16 0 7.823 23.385 1.417 -0TN C32 C32 C CR66 0 6.484 25.328 1.100 -0TN C33 C33 C CR16 0 6.177 26.530 0.400 -0TN C34 C34 C CR16 0 5.148 27.294 0.763 -0TN C35 C35 C CR66 0 4.327 26.949 1.880 -0TN C36 C36 C CR66 0 4.582 25.767 2.618 -0TN C37 C37 C CR16 0 2.497 27.389 3.342 -0TN C38 C38 C CR16 0 2.828 26.219 4.038 -0TN C41 C41 C CR16 0 1.876 23.331 8.856 -0TN C42 C42 C CR16 0 7.440 23.758 8.305 -0TN C43 C43 C CR16 0 7.557 24.512 0.721 -0TN C44 C44 C CR16 0 3.252 27.751 2.279 -0TN H1 H1 H H 0 1.203 24.089 3.323 -0TN H2 H2 H H 0 -0.428 23.088 2.032 -0TN H3 H3 H H 0 -0.151 20.886 1.366 -0TN H4 H4 H H 0 5.409 17.722 3.293 -0TN H5 H5 H H 0 6.905 18.889 4.625 -0TN H6 H6 H H 0 6.444 21.080 5.225 -0TN H7 H7 H H 0 3.285 14.875 0.968 -0TN H8 H8 H H 0 -0.596 17.185 -0.319 -0TN H9 H9 H H 0 -0.254 15.006 -0.977 -0TN H10 H10 H H 0 1.685 13.855 -0.333 -0TN H11 H11 H H 0 1.153 23.537 5.754 -0TN H12 H12 H H 0 0.158 23.307 7.827 -0TN H13 H13 H H 0 3.747 23.305 10.722 -0TN H14 H14 H H 0 5.992 23.480 10.500 -0TN H15 H15 H H 0 8.912 23.976 6.963 -0TN H16 H16 H H 0 7.515 24.038 5.119 -0TN H17 H17 H H 0 7.185 22.269 2.962 -0TN H18 H18 H H 0 8.539 22.825 1.173 -0TN H19 H19 H H 0 6.703 26.778 -0.342 -0TN H20 H20 H H 0 4.969 28.089 0.290 -0TN H21 H21 H H 0 1.775 27.924 3.622 -0TN H22 H22 H H 0 2.293 25.974 4.773 -0TN H23 H23 H H 0 1.490 23.244 9.710 -0TN H24 H24 H H 0 7.994 23.732 9.065 -0TN H25 H25 H H 0 8.102 24.760 -0.006 -0TN H26 H26 H H 0 3.053 28.538 1.802 +0TN RU RU RU RU 0.00 4.338 23.278 4.299 +0TN C1 C1 C CR66 0 2.889 21.369 2.826 +0TN N1 N1 N NRD6 1 4.779 21.296 4.310 +0TN C2 C2 C CR16 0 1.941 23.405 2.380 +0TN N2 N2 N NRD6 1 2.874 22.709 3.014 +0TN C3 C3 C CR16 0 0.979 22.836 1.535 +0TN N3 N3 N NRD6 0 1.133 18.661 1.033 +0TN C4 C4 C CR16 0 0.991 21.480 1.342 +0TN N4 N4 N NRD6 0 3.127 17.184 2.387 +0TN C5 C5 C CR66 0 1.958 20.703 1.991 +0TN N5 N5 N NRD6 1 3.148 23.019 5.937 +0TN C6 C6 C CR66 0 2.024 19.251 1.825 +0TN C7 C7 C CR66 0 3.031 18.506 2.509 +0TN C8 C8 C CR66 0 3.989 19.199 3.370 +0TN N8 N8 N NRD6 1 5.775 23.737 5.676 +0TN C9 C9 C CR16 0 4.995 18.514 4.063 +0TN N9 N9 N NRD6 1 5.576 23.658 2.720 +0TN C10 C10 C CR66 0 3.919 20.606 3.526 +0TN C11 C11 C CR16 0 5.863 19.218 4.854 +0TN C12 C12 C CR16 0 5.716 20.608 4.946 +0TN N12 N12 N NRD6 1 3.883 25.263 4.149 +0TN C13 C13 C CR66 0 2.227 16.572 1.585 +0TN C14 C14 C CR16 0 2.277 15.162 1.414 +0TN C15 C15 C CR66 0 1.220 17.318 0.901 +0TN C16 C16 C CR16 0 0.297 16.628 0.068 +0TN C17 C17 C CR16 0 0.379 15.277 -0.069 +0TN C18 C18 C CR16 0 1.374 14.540 0.607 +0TN C19 C19 C CR66 0 3.858 23.288 7.065 +0TN C20 C20 C CR16 0 1.877 22.673 6.078 +0TN C21 C21 C CR16 0 1.232 22.571 7.319 +0TN C22 C22 C CR66 0 3.290 23.210 8.354 +0TN C23 C23 C CR16 0 4.095 23.507 9.499 +0TN C24 C24 C CR16 0 5.384 23.859 9.371 +0TN C25 C25 C CR66 0 6.003 23.951 8.084 +0TN C26 C26 C CR66 0 5.248 23.667 6.926 +0TN C27 C27 C CR16 0 7.872 24.383 6.658 +0TN C28 C28 C CR16 0 7.048 24.084 5.563 +0TN C29 C29 C CR66 0 5.511 24.976 2.395 +0TN C30 C30 C CR16 0 6.400 22.892 2.021 +0TN C31 C31 C CR16 0 7.201 23.366 0.973 +0TN C32 C32 C CR66 0 6.281 25.539 1.355 +0TN C33 C33 C CR16 0 6.163 26.935 1.067 +0TN C34 C34 C CR16 0 5.332 27.723 1.767 +0TN C35 C35 C CR66 0 4.532 27.197 2.830 +0TN C36 C36 C CR66 0 4.615 25.825 3.151 +0TN C37 C37 C CR16 0 2.921 27.423 4.582 +0TN C38 C38 C CR16 0 3.067 26.051 4.832 +0TN C41 C41 C CR16 0 1.940 22.839 8.446 +0TN C42 C42 C CR16 0 7.346 24.315 7.907 +0TN C43 C43 C CR16 0 7.137 24.683 0.647 +0TN C44 C44 C CR16 0 3.652 27.986 3.586 +0TN H1 H1 H H 0 1.924 24.337 2.507 +0TN H2 H2 H H 0 0.338 23.378 1.110 +0TN H3 H3 H H 0 0.351 21.081 0.777 +0TN H4 H4 H H 0 5.079 17.578 3.989 +0TN H5 H5 H H 0 6.546 18.778 5.328 +0TN H6 H6 H H 0 6.317 21.082 5.492 +0TN H7 H7 H H 0 2.939 14.660 1.862 +0TN H8 H8 H H 0 -0.373 17.113 -0.389 +0TN H9 H9 H H 0 -0.239 14.827 -0.624 +0TN H10 H10 H H 0 1.415 13.603 0.500 +0TN H11 H11 H H 0 1.380 22.485 5.301 +0TN H12 H12 H H 0 0.326 22.321 7.368 +0TN H13 H13 H H 0 3.710 23.453 10.357 +0TN H14 H14 H H 0 5.893 24.049 10.140 +0TN H15 H15 H H 0 8.771 24.626 6.526 +0TN H16 H16 H H 0 7.419 24.134 4.700 +0TN H17 H17 H H 0 6.450 21.978 2.241 +0TN H18 H18 H H 0 7.772 22.782 0.505 +0TN H19 H19 H H 0 6.679 27.306 0.371 +0TN H20 H20 H H 0 5.272 28.639 1.558 +0TN H21 H21 H H 0 2.328 27.942 5.096 +0TN H22 H22 H H 0 2.557 25.668 5.524 +0TN H23 H23 H H 0 1.527 22.777 9.289 +0TN H24 H24 H H 0 7.881 24.511 8.657 +0TN H25 H25 H H 0 7.666 25.023 -0.053 +0TN H26 H26 H H 0 3.570 28.905 3.401 loop_ _chem_comp_acedrg.comp_id @@ -190,12 +189,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0TN N12 RU SING n 2.07 0.06 2.07 0.06 -0TN N1 RU SING n 2.07 0.06 2.07 0.06 -0TN N9 RU SING n 2.07 0.06 2.07 0.06 -0TN RU N2 SING n 2.07 0.06 2.07 0.06 -0TN RU N5 SING n 2.07 0.06 2.07 0.06 -0TN RU N8 SING n 2.07 0.06 2.07 0.06 +0TN N12 RU SINGLE n 2.07 0.06 2.07 0.06 +0TN N1 RU SINGLE n 2.07 0.06 2.07 0.06 +0TN N9 RU SINGLE n 2.07 0.06 2.07 0.06 +0TN RU N2 SINGLE n 2.07 0.06 2.07 0.06 +0TN RU N5 SINGLE n 2.07 0.06 2.07 0.06 +0TN RU N8 SINGLE n 2.07 0.06 2.07 0.06 0TN C14 C18 SINGLE y 1.361 0.0106 1.361 0.0106 0TN C17 C18 DOUBLE y 1.410 0.0124 1.410 0.0124 0TN C13 C14 DOUBLE y 1.422 0.0100 1.422 0.0100 @@ -288,155 +287,167 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -0TN C10 C1 C5 119.954 1.50 -0TN C10 C1 N2 117.460 1.50 -0TN C5 C1 N2 122.586 1.50 -0TN C12 N1 C10 117.185 1.50 -0TN N2 C2 C3 124.071 1.50 -0TN N2 C2 H1 117.760 1.50 -0TN C3 C2 H1 118.169 1.50 -0TN C1 N2 C2 117.185 1.50 -0TN C4 C3 C2 118.678 1.50 -0TN C4 C3 H2 120.851 1.50 -0TN C2 C3 H2 120.472 1.50 -0TN C15 N3 C6 116.796 1.50 -0TN C5 C4 C3 119.240 1.50 -0TN C5 C4 H3 120.369 1.50 -0TN C3 C4 H3 120.391 1.50 -0TN C13 N4 C7 116.796 1.50 -0TN C6 C5 C1 120.424 1.50 -0TN C6 C5 C4 121.337 1.50 -0TN C1 C5 C4 118.239 1.50 -0TN C20 N5 C19 117.541 1.50 -0TN C7 C6 N3 121.811 1.50 -0TN C7 C6 C5 119.623 1.50 -0TN N3 C6 C5 118.567 1.50 -0TN N4 C7 C8 118.567 1.50 -0TN N4 C7 C6 121.811 1.50 -0TN C8 C7 C6 119.623 1.50 -0TN C9 C8 C7 121.337 1.50 -0TN C9 C8 C10 118.239 1.50 -0TN C7 C8 C10 120.424 1.50 -0TN C28 N8 C26 117.541 1.50 -0TN C11 C9 C8 119.240 1.50 -0TN C11 C9 H4 120.391 1.50 -0TN C8 C9 H4 120.369 1.50 -0TN C29 N9 C30 117.541 1.50 -0TN C8 C10 N1 122.586 1.50 -0TN C8 C10 C1 119.954 1.50 -0TN N1 C10 C1 117.460 1.50 -0TN C9 C11 C12 118.678 1.50 -0TN C9 C11 H5 120.850 1.50 -0TN C12 C11 H5 120.472 1.50 -0TN C11 C12 N1 124.071 1.50 -0TN C11 C12 H6 118.169 1.50 -0TN N1 C12 H6 117.760 1.50 -0TN C38 N12 C36 117.541 1.50 -0TN C14 C13 N4 119.544 1.50 -0TN C14 C13 C15 119.062 1.50 -0TN N4 C13 C15 121.394 1.50 -0TN C18 C14 C13 120.142 1.50 -0TN C18 C14 H7 120.207 1.50 -0TN C13 C14 H7 119.652 1.53 -0TN C13 C15 C16 119.062 1.50 -0TN C13 C15 N3 121.394 1.50 -0TN C16 C15 N3 119.544 1.50 -0TN C17 C16 C15 120.142 1.50 -0TN C17 C16 H8 120.207 1.50 -0TN C15 C16 H8 119.652 1.53 -0TN C18 C17 C16 120.796 1.50 -0TN C18 C17 H9 119.683 1.50 -0TN C16 C17 H9 119.521 1.50 -0TN C14 C18 C17 120.796 1.50 -0TN C14 C18 H10 119.521 1.50 -0TN C17 C18 H10 119.683 1.50 -0TN N5 C19 C26 118.538 1.50 -0TN N5 C19 C22 122.294 1.50 -0TN C26 C19 C22 119.168 1.50 -0TN N5 C20 C21 124.025 1.50 -0TN N5 C20 H11 117.783 1.50 -0TN C21 C20 H11 118.192 1.50 -0TN C20 C21 C41 118.847 1.50 -0TN C20 C21 H12 120.469 1.50 -0TN C41 C21 H12 120.684 1.50 -0TN C19 C22 C41 117.382 1.50 -0TN C19 C22 C23 119.665 1.50 -0TN C41 C22 C23 122.953 1.50 -0TN C22 C23 C24 121.167 1.50 -0TN C22 C23 H13 119.198 1.50 -0TN C24 C23 H13 119.635 1.50 -0TN C25 C24 C23 121.167 1.50 -0TN C25 C24 H14 119.198 1.50 -0TN C23 C24 H14 119.635 1.50 -0TN C26 C25 C42 117.382 1.50 -0TN C26 C25 C24 119.665 1.50 -0TN C42 C25 C24 122.953 1.50 -0TN N8 C26 C19 118.538 1.50 -0TN N8 C26 C25 122.294 1.50 -0TN C19 C26 C25 119.168 1.50 -0TN C28 C27 C42 118.847 1.50 -0TN C28 C27 H15 120.469 1.50 -0TN C42 C27 H15 120.684 1.50 -0TN N8 C28 C27 124.025 1.50 -0TN N8 C28 H16 117.783 1.50 -0TN C27 C28 H16 118.192 1.50 -0TN C36 C29 C32 119.168 1.50 -0TN C36 C29 N9 118.538 1.50 -0TN C32 C29 N9 122.294 1.50 -0TN N9 C30 C31 124.025 1.50 -0TN N9 C30 H17 117.783 1.50 -0TN C31 C30 H17 118.192 1.50 -0TN C43 C31 C30 118.847 1.50 -0TN C43 C31 H18 120.684 1.50 -0TN C30 C31 H18 120.469 1.50 -0TN C33 C32 C29 119.660 1.50 -0TN C33 C32 C43 122.953 1.50 -0TN C29 C32 C43 117.387 1.50 -0TN C34 C33 C32 121.167 1.50 -0TN C34 C33 H19 119.635 1.50 -0TN C32 C33 H19 119.198 1.50 -0TN C35 C34 C33 121.167 1.50 -0TN C35 C34 H20 119.198 1.50 -0TN C33 C34 H20 119.635 1.50 -0TN C44 C35 C34 122.948 1.50 -0TN C44 C35 C36 117.387 1.50 -0TN C34 C35 C36 119.665 1.50 -0TN C35 C36 N12 122.294 1.50 -0TN C35 C36 C29 119.168 1.50 -0TN N12 C36 C29 118.538 1.50 -0TN C44 C37 C38 118.847 1.50 -0TN C44 C37 H21 120.684 1.50 -0TN C38 C37 H21 120.469 1.50 -0TN C37 C38 N12 124.025 1.50 -0TN C37 C38 H22 118.192 1.50 -0TN N12 C38 H22 117.783 1.50 -0TN C21 C41 C22 119.906 1.50 -0TN C21 C41 H23 120.215 1.50 -0TN C22 C41 H23 119.879 1.50 -0TN C27 C42 C25 119.906 1.50 -0TN C27 C42 H24 120.215 1.50 -0TN C25 C42 H24 119.879 1.50 -0TN C32 C43 C31 119.906 1.50 -0TN C32 C43 H25 119.879 1.50 -0TN C31 C43 H25 120.215 1.50 -0TN C37 C44 C35 119.906 1.50 -0TN C37 C44 H26 120.215 1.50 -0TN C35 C44 H26 119.879 1.50 -0TN N2 RU N1 90.003 2.689 -0TN N2 RU N5 90.003 2.689 -0TN N2 RU N8 180.0 3.121 -0TN N2 RU N9 90.003 2.689 -0TN N2 RU N12 90.003 2.689 -0TN N1 RU N5 90.003 2.689 -0TN N1 RU N8 90.003 2.689 -0TN N1 RU N9 90.003 2.689 -0TN N1 RU N12 180.0 3.121 -0TN N5 RU N8 90.003 2.689 -0TN N5 RU N9 180.0 3.121 -0TN N5 RU N12 90.003 2.689 -0TN N8 RU N9 90.003 2.689 -0TN N8 RU N12 90.003 2.689 -0TN N9 RU N12 90.003 2.689 +0TN RU N12 C38 121.2295 5.0 +0TN RU N12 C36 121.2295 5.0 +0TN RU N1 C12 121.4075 5.0 +0TN RU N1 C10 121.4075 5.0 +0TN RU N9 C29 121.2295 5.0 +0TN RU N9 C30 121.2295 5.0 +0TN RU N2 C1 121.4075 5.0 +0TN RU N2 C2 121.4075 5.0 +0TN RU N5 C20 121.2295 5.0 +0TN RU N5 C19 121.2295 5.0 +0TN RU N8 C28 121.2295 5.0 +0TN RU N8 C26 121.2295 5.0 +0TN C10 C1 C5 119.954 1.50 +0TN C10 C1 N2 117.460 1.50 +0TN C5 C1 N2 122.586 1.50 +0TN C12 N1 C10 117.185 1.50 +0TN N2 C2 C3 124.071 1.50 +0TN N2 C2 H1 117.760 1.50 +0TN C3 C2 H1 118.169 1.50 +0TN C1 N2 C2 117.185 1.50 +0TN C4 C3 C2 118.678 1.50 +0TN C4 C3 H2 120.851 1.50 +0TN C2 C3 H2 120.472 1.50 +0TN C15 N3 C6 116.796 1.50 +0TN C5 C4 C3 119.240 1.50 +0TN C5 C4 H3 120.369 1.50 +0TN C3 C4 H3 120.391 1.50 +0TN C13 N4 C7 116.796 1.50 +0TN C6 C5 C1 120.424 1.50 +0TN C6 C5 C4 121.337 1.50 +0TN C1 C5 C4 118.239 1.50 +0TN C20 N5 C19 117.541 1.50 +0TN C7 C6 N3 121.811 1.50 +0TN C7 C6 C5 119.623 1.50 +0TN N3 C6 C5 118.567 1.50 +0TN N4 C7 C8 118.567 1.50 +0TN N4 C7 C6 121.811 1.50 +0TN C8 C7 C6 119.623 1.50 +0TN C9 C8 C7 121.337 1.50 +0TN C9 C8 C10 118.239 1.50 +0TN C7 C8 C10 120.424 1.50 +0TN C28 N8 C26 117.541 1.50 +0TN C11 C9 C8 119.240 1.50 +0TN C11 C9 H4 120.391 1.50 +0TN C8 C9 H4 120.369 1.50 +0TN C29 N9 C30 117.541 1.50 +0TN C8 C10 N1 122.586 1.50 +0TN C8 C10 C1 119.954 1.50 +0TN N1 C10 C1 117.460 1.50 +0TN C9 C11 C12 118.678 1.50 +0TN C9 C11 H5 120.850 1.50 +0TN C12 C11 H5 120.472 1.50 +0TN C11 C12 N1 124.071 1.50 +0TN C11 C12 H6 118.169 1.50 +0TN N1 C12 H6 117.760 1.50 +0TN C38 N12 C36 117.541 1.50 +0TN C14 C13 N4 119.544 1.50 +0TN C14 C13 C15 119.062 1.50 +0TN N4 C13 C15 121.394 1.50 +0TN C18 C14 C13 120.142 1.50 +0TN C18 C14 H7 120.207 1.50 +0TN C13 C14 H7 119.652 1.53 +0TN C13 C15 C16 119.062 1.50 +0TN C13 C15 N3 121.394 1.50 +0TN C16 C15 N3 119.544 1.50 +0TN C17 C16 C15 120.142 1.50 +0TN C17 C16 H8 120.207 1.50 +0TN C15 C16 H8 119.652 1.53 +0TN C18 C17 C16 120.796 1.50 +0TN C18 C17 H9 119.683 1.50 +0TN C16 C17 H9 119.521 1.50 +0TN C14 C18 C17 120.796 1.50 +0TN C14 C18 H10 119.521 1.50 +0TN C17 C18 H10 119.683 1.50 +0TN N5 C19 C26 118.538 1.50 +0TN N5 C19 C22 122.294 1.50 +0TN C26 C19 C22 119.168 1.50 +0TN N5 C20 C21 124.025 1.50 +0TN N5 C20 H11 117.783 1.50 +0TN C21 C20 H11 118.192 1.50 +0TN C20 C21 C41 118.847 1.50 +0TN C20 C21 H12 120.469 1.50 +0TN C41 C21 H12 120.684 1.50 +0TN C19 C22 C41 117.382 1.50 +0TN C19 C22 C23 119.665 1.50 +0TN C41 C22 C23 122.953 1.50 +0TN C22 C23 C24 121.167 1.50 +0TN C22 C23 H13 119.198 1.50 +0TN C24 C23 H13 119.635 1.50 +0TN C25 C24 C23 121.167 1.50 +0TN C25 C24 H14 119.198 1.50 +0TN C23 C24 H14 119.635 1.50 +0TN C26 C25 C42 117.382 1.50 +0TN C26 C25 C24 119.665 1.50 +0TN C42 C25 C24 122.953 1.50 +0TN N8 C26 C19 118.538 1.50 +0TN N8 C26 C25 122.294 1.50 +0TN C19 C26 C25 119.168 1.50 +0TN C28 C27 C42 118.847 1.50 +0TN C28 C27 H15 120.469 1.50 +0TN C42 C27 H15 120.684 1.50 +0TN N8 C28 C27 124.025 1.50 +0TN N8 C28 H16 117.783 1.50 +0TN C27 C28 H16 118.192 1.50 +0TN C36 C29 C32 119.168 1.50 +0TN C36 C29 N9 118.538 1.50 +0TN C32 C29 N9 122.294 1.50 +0TN N9 C30 C31 124.025 1.50 +0TN N9 C30 H17 117.783 1.50 +0TN C31 C30 H17 118.192 1.50 +0TN C43 C31 C30 118.847 1.50 +0TN C43 C31 H18 120.684 1.50 +0TN C30 C31 H18 120.469 1.50 +0TN C33 C32 C29 119.660 1.50 +0TN C33 C32 C43 122.953 1.50 +0TN C29 C32 C43 117.387 1.50 +0TN C34 C33 C32 121.167 1.50 +0TN C34 C33 H19 119.635 1.50 +0TN C32 C33 H19 119.198 1.50 +0TN C35 C34 C33 121.167 1.50 +0TN C35 C34 H20 119.198 1.50 +0TN C33 C34 H20 119.635 1.50 +0TN C44 C35 C34 122.948 1.50 +0TN C44 C35 C36 117.387 1.50 +0TN C34 C35 C36 119.665 1.50 +0TN C35 C36 N12 122.294 1.50 +0TN C35 C36 C29 119.168 1.50 +0TN N12 C36 C29 118.538 1.50 +0TN C44 C37 C38 118.847 1.50 +0TN C44 C37 H21 120.684 1.50 +0TN C38 C37 H21 120.469 1.50 +0TN C37 C38 N12 124.025 1.50 +0TN C37 C38 H22 118.192 1.50 +0TN N12 C38 H22 117.783 1.50 +0TN C21 C41 C22 119.906 1.50 +0TN C21 C41 H23 120.215 1.50 +0TN C22 C41 H23 119.879 1.50 +0TN C27 C42 C25 119.906 1.50 +0TN C27 C42 H24 120.215 1.50 +0TN C25 C42 H24 119.879 1.50 +0TN C32 C43 C31 119.906 1.50 +0TN C32 C43 H25 119.879 1.50 +0TN C31 C43 H25 120.215 1.50 +0TN C37 C44 C35 119.906 1.50 +0TN C37 C44 H26 120.215 1.50 +0TN C35 C44 H26 119.879 1.50 +0TN N1 RU N2 90.0 2.69 +0TN N1 RU N5 90.0 2.69 +0TN N1 RU N9 90.0 2.69 +0TN N1 RU N12 180.0 3.12 +0TN N1 RU N8 90.0 2.69 +0TN N2 RU N5 90.0 2.69 +0TN N2 RU N9 90.0 2.69 +0TN N2 RU N12 90.0 2.69 +0TN N2 RU N8 180.0 3.12 +0TN N5 RU N9 180.0 3.12 +0TN N5 RU N12 90.0 2.69 +0TN N5 RU N8 90.0 2.69 +0TN N9 RU N12 90.0 2.69 +0TN N9 RU N8 90.0 2.69 +0TN N12 RU N8 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -448,112 +459,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -0TN const_19 C5 C1 C10 C8 0.000 0.0 1 -0TN const_22 N2 C1 C10 N1 0.000 0.0 1 -0TN const_193 C5 C1 N2 C2 0.000 0.0 1 -0TN const_103 C10 C1 C5 C6 0.000 0.0 1 -0TN const_106 N2 C1 C5 C4 0.000 0.0 1 -0TN const_27 N3 C6 C7 N4 0.000 0.0 1 -0TN const_30 C5 C6 C7 C8 0.000 0.0 1 -0TN const_23 C6 C7 C8 C10 0.000 0.0 1 -0TN const_26 N4 C7 C8 C9 0.000 0.0 1 -0TN const_11 C10 C8 C9 C11 0.000 0.0 1 -0TN const_14 C7 C8 C9 H4 0.000 0.0 1 -0TN const_15 N1 C10 C8 C9 0.000 0.0 1 -0TN const_18 C1 C10 C8 C7 0.000 0.0 1 -0TN const_199 C25 C26 N8 C28 0.000 0.0 1 -0TN const_121 C27 C28 N8 C26 0.000 0.0 1 -0TN const_sp2_sp2_7 C12 C11 C9 C8 0.000 0.0 1 -0TN const_10 H5 C11 C9 H4 0.000 0.0 1 -0TN const_135 C32 C29 N9 C30 0.000 0.0 1 -0TN const_195 C31 C30 N9 C29 0.000 0.0 1 -0TN const_sp2_sp2_3 C9 C11 C12 N1 0.000 0.0 1 -0TN const_sp2_sp2_6 H5 C11 C12 H6 0.000 0.0 1 -0TN const_189 C35 C36 N12 C38 0.000 0.0 1 -0TN const_173 C37 C38 N12 C36 0.000 0.0 1 -0TN const_191 C8 C10 N1 C12 0.000 0.0 1 -0TN const_sp2_sp2_1 C11 C12 N1 C10 0.000 0.0 1 -0TN const_35 C15 C13 C14 C18 0.000 0.0 1 -0TN const_38 N4 C13 C14 H7 0.000 0.0 1 -0TN const_57 C14 C13 C15 C16 0.000 0.0 1 -0TN const_60 N4 C13 C15 N3 0.000 0.0 1 -0TN const_39 C13 C14 C18 C17 0.000 0.0 1 -0TN const_42 H7 C14 C18 H10 0.000 0.0 1 -0TN const_51 C13 C15 C16 C17 0.000 0.0 1 -0TN const_54 N3 C15 C16 H8 0.000 0.0 1 -0TN const_47 C15 C16 C17 C18 0.000 0.0 1 -0TN const_50 H8 C16 C17 H9 0.000 0.0 1 -0TN const_43 C16 C17 C18 C14 0.000 0.0 1 -0TN const_46 H9 C17 C18 H10 0.000 0.0 1 -0TN const_79 N5 C19 C22 C41 0.000 0.0 1 -0TN const_82 C26 C19 C22 C23 0.000 0.0 1 -0TN const_83 C22 C19 C26 C25 0.000 0.0 1 -0TN const_86 N5 C19 C26 N8 0.000 0.0 1 -0TN const_67 N5 C20 C21 C41 0.000 0.0 1 -0TN const_70 H11 C20 C21 H12 0.000 0.0 1 -0TN const_71 C20 C21 C41 C22 0.000 0.0 1 -0TN const_74 H12 C21 C41 H23 0.000 0.0 1 -0TN const_99 C19 C22 C23 C24 0.000 0.0 1 -0TN const_102 C41 C22 C23 H13 0.000 0.0 1 -0TN const_75 C19 C22 C41 C21 0.000 0.0 1 -0TN const_78 C23 C22 C41 H23 0.000 0.0 1 -0TN const_119 C3 C2 N2 C1 0.000 0.0 1 -0TN const_115 N2 C2 C3 C4 0.000 0.0 1 -0TN const_118 H1 C2 C3 H2 0.000 0.0 1 -0TN const_95 C22 C23 C24 C25 0.000 0.0 1 -0TN const_98 H13 C23 C24 H14 0.000 0.0 1 -0TN const_91 C23 C24 C25 C26 0.000 0.0 1 -0TN const_94 H14 C24 C25 C42 0.000 0.0 1 -0TN const_87 C42 C25 C26 N8 0.000 0.0 1 -0TN const_90 C24 C25 C26 C19 0.000 0.0 1 -0TN const_131 C26 C25 C42 C27 0.000 0.0 1 -0TN const_134 C24 C25 C42 H24 0.000 0.0 1 -0TN const_123 C42 C27 C28 N8 0.000 0.0 1 -0TN const_126 H15 C27 C28 H16 0.000 0.0 1 -0TN const_127 C28 C27 C42 C25 0.000 0.0 1 -0TN const_130 H15 C27 C42 H24 0.000 0.0 1 -0TN const_137 C36 C29 C32 C33 0.000 0.0 1 -0TN const_140 N9 C29 C32 C43 0.000 0.0 1 -0TN const_153 C32 C29 C36 C35 0.000 0.0 1 -0TN const_156 N9 C29 C36 N12 0.000 0.0 1 -0TN const_149 N9 C30 C31 C43 0.000 0.0 1 -0TN const_152 H17 C30 C31 H18 0.000 0.0 1 -0TN const_145 C30 C31 C43 C32 0.000 0.0 1 -0TN const_148 H18 C31 C43 H25 0.000 0.0 1 -0TN const_169 C29 C32 C33 C34 0.000 0.0 1 -0TN const_172 C43 C32 C33 H19 0.000 0.0 1 -0TN const_141 C29 C32 C43 C31 0.000 0.0 1 -0TN const_144 C33 C32 C43 H25 0.000 0.0 1 -0TN const_165 C32 C33 C34 C35 0.000 0.0 1 -0TN const_168 H19 C33 C34 H20 0.000 0.0 1 -0TN const_161 C33 C34 C35 C36 0.000 0.0 1 -0TN const_164 H20 C34 C35 C44 0.000 0.0 1 -0TN const_157 C44 C35 C36 N12 0.000 0.0 1 -0TN const_160 C34 C35 C36 C29 0.000 0.0 1 -0TN const_183 C36 C35 C44 C37 0.000 0.0 1 -0TN const_186 C34 C35 C44 H26 0.000 0.0 1 -0TN const_175 C44 C37 C38 N12 0.000 0.0 1 -0TN const_178 H21 C37 C38 H22 0.000 0.0 1 -0TN const_179 C38 C37 C44 C35 0.000 0.0 1 -0TN const_182 H21 C37 C44 H26 0.000 0.0 1 -0TN const_111 C2 C3 C4 C5 0.000 0.0 1 -0TN const_114 H2 C3 C4 H3 0.000 0.0 1 -0TN const_187 C7 C6 N3 C15 0.000 0.0 1 -0TN const_55 C13 C15 N3 C6 0.000 0.0 1 -0TN const_107 C3 C4 C5 C1 0.000 0.0 1 -0TN const_110 H3 C4 C5 C6 0.000 0.0 1 -0TN const_63 C6 C7 N4 C13 0.000 0.0 1 -0TN const_61 C15 C13 N4 C7 0.000 0.0 1 -0TN const_31 C1 C5 C6 C7 0.000 0.0 1 -0TN const_34 C4 C5 C6 N3 0.000 0.0 1 -0TN const_197 C22 C19 N5 C20 0.000 0.0 1 -0TN const_65 C21 C20 N5 C19 0.000 0.0 1 +0TN const_0 C5 C1 C10 C8 0.000 0.0 1 +0TN const_1 C10 C1 N2 C2 180.000 0.0 1 +0TN const_2 C10 C1 C5 C6 0.000 0.0 1 +0TN const_3 N3 C6 C7 N4 0.000 0.0 1 +0TN const_4 N4 C7 C8 C9 0.000 0.0 1 +0TN const_5 C7 C8 C9 C11 180.000 0.0 1 +0TN const_6 N1 C10 C8 C9 0.000 0.0 1 +0TN const_7 C19 C26 N8 C28 180.000 0.0 1 +0TN const_8 C27 C28 N8 C26 0.000 0.0 1 +0TN const_9 C12 C11 C9 C8 0.000 0.0 1 +0TN const_10 C36 C29 N9 C30 180.000 0.0 1 +0TN const_11 C31 C30 N9 C29 0.000 0.0 1 +0TN const_12 C9 C11 C12 N1 0.000 0.0 1 +0TN const_13 C35 C36 N12 C38 0.000 0.0 1 +0TN const_14 C37 C38 N12 C36 0.000 0.0 1 +0TN const_15 C8 C10 N1 C12 0.000 0.0 1 +0TN const_16 C11 C12 N1 C10 0.000 0.0 1 +0TN const_17 N4 C13 C14 C18 180.000 0.0 1 +0TN const_18 C14 C13 C15 C16 0.000 0.0 1 +0TN const_19 C13 C14 C18 C17 0.000 0.0 1 +0TN const_20 C13 C15 C16 C17 0.000 0.0 1 +0TN const_21 C15 C16 C17 C18 0.000 0.0 1 +0TN const_22 C16 C17 C18 C14 0.000 0.0 1 +0TN const_23 N5 C19 C22 C41 0.000 0.0 1 +0TN const_24 N5 C19 C26 N8 0.000 0.0 1 +0TN const_25 N5 C20 C21 C41 0.000 0.0 1 +0TN const_26 C20 C21 C41 C22 0.000 0.0 1 +0TN const_27 C19 C22 C23 C24 0.000 0.0 1 +0TN const_28 C19 C22 C41 C21 0.000 0.0 1 +0TN const_29 C3 C2 N2 C1 0.000 0.0 1 +0TN const_30 N2 C2 C3 C4 0.000 0.0 1 +0TN const_31 C22 C23 C24 C25 0.000 0.0 1 +0TN const_32 C23 C24 C25 C26 0.000 0.0 1 +0TN const_33 C42 C25 C26 N8 0.000 0.0 1 +0TN const_34 C26 C25 C42 C27 0.000 0.0 1 +0TN const_35 C42 C27 C28 N8 0.000 0.0 1 +0TN const_36 C28 C27 C42 C25 0.000 0.0 1 +0TN const_37 C36 C29 C32 C33 0.000 0.0 1 +0TN const_38 C32 C29 C36 C35 0.000 0.0 1 +0TN const_39 N9 C30 C31 C43 0.000 0.0 1 +0TN const_40 C30 C31 C43 C32 0.000 0.0 1 +0TN const_41 C29 C32 C33 C34 0.000 0.0 1 +0TN const_42 C33 C32 C43 C31 180.000 0.0 1 +0TN const_43 C32 C33 C34 C35 0.000 0.0 1 +0TN const_44 C33 C34 C35 C44 180.000 0.0 1 +0TN const_45 C44 C35 C36 N12 0.000 0.0 1 +0TN const_46 C34 C35 C44 C37 180.000 0.0 1 +0TN const_47 C44 C37 C38 N12 0.000 0.0 1 +0TN const_48 C38 C37 C44 C35 0.000 0.0 1 +0TN const_49 C2 C3 C4 C5 0.000 0.0 1 +0TN const_50 C7 C6 N3 C15 0.000 0.0 1 +0TN const_51 C13 C15 N3 C6 0.000 0.0 1 +0TN const_52 C3 C4 C5 C6 180.000 0.0 1 +0TN const_53 C8 C7 N4 C13 180.000 0.0 1 +0TN const_54 C14 C13 N4 C7 180.000 0.0 1 +0TN const_55 C1 C5 C6 C7 0.000 0.0 1 +0TN const_56 C26 C19 N5 C20 180.000 0.0 1 +0TN const_57 C21 C20 N5 C19 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +0TN plan-12 RU 0.060 +0TN plan-12 N12 0.060 +0TN plan-12 C38 0.060 +0TN plan-12 C36 0.060 +0TN plan-13 RU 0.060 +0TN plan-13 N1 0.060 +0TN plan-13 C12 0.060 +0TN plan-13 C10 0.060 +0TN plan-14 RU 0.060 +0TN plan-14 N9 0.060 +0TN plan-14 C29 0.060 +0TN plan-14 C30 0.060 +0TN plan-15 RU 0.060 +0TN plan-15 N2 0.060 +0TN plan-15 C1 0.060 +0TN plan-15 C2 0.060 +0TN plan-16 RU 0.060 +0TN plan-16 N5 0.060 +0TN plan-16 C20 0.060 +0TN plan-16 C19 0.060 +0TN plan-17 RU 0.060 +0TN plan-17 N8 0.060 +0TN plan-17 C28 0.060 +0TN plan-17 C26 0.060 0TN plan-1 C1 0.020 0TN plan-1 C10 0.020 0TN plan-1 C4 0.020 @@ -756,14 +749,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -0TN acedrg 289 "dictionary generator" -0TN acedrg_database 12 "data source" -0TN rdkit 2019.09.1 "Chemoinformatics tool" -0TN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -0TN servalcat 0.4.62 'optimization tool' +0TN acedrg 311 'dictionary generator' +0TN 'acedrg_database' 12 'data source' +0TN rdkit 2019.09.1 'Chemoinformatics tool' +0TN servalcat 0.4.93 'optimization tool' +0TN metalCoord 0.1.63 'metal coordination analysis' diff --git a/0/0UE.cif b/0/0UE.cif index f958d804cf..a9fa8c2b9e 100644 --- a/0/0UE.cif +++ b/0/0UE.cif @@ -20,91 +20,91 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -0UE FE FE FE FE 3.00 31.857 22.862 36.534 -0UE O11 O11 O OC -1 33.530 22.003 37.252 -0UE O12 O12 O O 0 33.304 24.140 35.817 -0UE O21 O21 O OC -1 31.818 22.501 34.475 -0UE O22 O22 O O 0 30.153 23.862 35.886 -0UE O31 O31 O OC -1 30.469 21.711 37.542 -0UE O32 O32 O O 0 32.055 20.989 35.632 -0UE N11 N11 N NH0 0 34.435 22.938 37.283 -0UE C11 C11 C C 0 34.236 24.086 36.592 -0UE C12 C12 C CH2 0 35.078 25.322 36.830 -0UE C13 C13 C CH2 0 36.241 25.466 35.881 -0UE C14 C14 C C 0 35.889 26.104 34.554 -0UE O13 O13 O O 0 35.934 27.335 34.419 -0UE N12 N12 N NH1 0 35.556 25.291 33.536 -0UE C15 C15 C CH2 0 35.284 25.669 32.152 -0UE C16 C16 C CH2 0 33.853 26.175 31.902 -0UE C18 C18 C CH2 0 32.456 23.970 31.948 -0UE C17 C17 C CH2 0 32.680 25.385 32.487 -0UE C19 C19 C CH2 0 31.185 23.264 32.459 -0UE N21 N21 N NH0 0 30.973 23.316 33.911 -0UE C21 C21 C C 0 30.106 24.011 34.683 -0UE C22 C22 C CH2 0 29.080 24.957 34.097 -0UE C23 C23 C CH2 0 27.784 24.272 33.730 -0UE C24 C24 C C 0 26.971 23.742 34.898 -0UE O23 O23 O O 0 26.782 24.444 35.907 -0UE N22 N22 N NH1 0 26.440 22.509 34.787 -0UE C25 C25 C CH2 0 25.650 21.762 35.763 -0UE C26 C26 C CH2 0 26.288 20.418 36.145 -0UE C27 C27 C CH2 0 27.350 20.475 37.244 -0UE C28 C28 C CH2 0 28.373 19.335 37.268 -0UE C29 C29 C CH2 0 29.676 19.650 38.021 -0UE N31 N31 N NH0 0 30.600 20.458 37.220 -0UE C31 C31 C C 0 31.471 20.102 36.251 -0UE C32 C32 C CH3 0 31.772 18.647 35.935 -0UE C39 C39 C CH2 0 35.563 22.449 38.079 -0UE C40 C40 C CH2 0 36.678 21.832 37.217 -0UE C41 C41 C CH2 0 36.455 20.386 36.761 -0UE C42 C42 C CH2 0 36.087 20.176 35.287 -0UE C43 C43 C CH2 0 36.281 18.757 34.774 -0UE N44 N44 N N32 0 35.081 17.912 34.791 -0UE H2 H2 H H 0 34.505 26.110 36.740 -0UE H3 H3 H H 0 35.418 25.316 37.746 -0UE H4 H4 H H 0 36.929 26.009 36.314 -0UE H5 H5 H H 0 36.627 24.584 35.715 -0UE H6 H6 H H 0 35.479 24.432 33.697 -0UE H7 H7 H H 0 35.914 26.370 31.887 -0UE H8 H8 H H 0 35.446 24.894 31.577 -0UE H9 H9 H H 0 33.791 27.092 32.247 -0UE H10 H10 H H 0 33.717 26.237 30.932 -0UE H11 H11 H H 0 32.411 24.009 30.967 -0UE H12 H12 H H 0 33.230 23.414 32.185 -0UE H13 H13 H H 0 32.803 25.329 33.458 -0UE H14 H14 H H 0 31.861 25.905 32.337 -0UE H15 H15 H H 0 31.232 22.337 32.187 -0UE H16 H16 H H 0 30.428 23.651 32.009 -0UE H18 H18 H H 0 28.888 25.657 34.753 -0UE H19 H19 H H 0 29.446 25.394 33.304 -0UE H20 H20 H H 0 27.991 23.533 33.124 -0UE H21 H21 H H 0 27.230 24.907 33.233 -0UE H22 H22 H H 0 26.552 22.083 34.027 -0UE H23 H23 H H 0 24.765 21.587 35.383 -0UE H24 H24 H H 0 25.522 22.308 36.566 -0UE H25 H25 H H 0 26.685 20.027 35.335 -0UE H26 H26 H H 0 25.576 19.808 36.438 -0UE H27 H27 H H 0 26.891 20.490 38.112 -0UE H28 H28 H H 0 27.834 21.327 37.165 -0UE H29 H29 H H 0 28.607 19.090 36.345 -0UE H30 H30 H H 0 27.958 18.549 37.685 -0UE H31 H31 H H 0 29.460 20.120 38.840 -0UE H32 H32 H H 0 30.099 18.819 38.268 -0UE H34 H34 H H 0 32.438 18.600 35.235 -0UE H35 H35 H H 0 30.963 18.206 35.634 -0UE H36 H36 H H 0 32.107 18.205 36.730 -0UE H37 H37 H H 0 35.939 23.175 38.588 -0UE H38 H38 H H 0 35.251 21.786 38.712 -0UE H39 H39 H H 0 36.811 22.406 36.432 -0UE H40 H40 H H 0 37.512 21.862 37.734 -0UE H41 H41 H H 0 37.279 19.885 36.951 -0UE H42 H42 H H 0 35.749 19.980 37.312 -0UE H43 H43 H H 0 35.145 20.427 35.163 -0UE H44 H44 H H 0 36.626 20.781 34.731 -0UE H45 H45 H H 0 36.992 18.284 35.263 -0UE H46 H46 H H 0 36.580 18.814 33.839 -0UE H47 H47 H H 0 35.309 17.087 34.581 -0UE H48 H48 H H 0 34.518 18.193 34.174 +0UE FE FE FE FE 3.00 31.513 22.240 35.609 +0UE O11 O11 O OC -1 33.164 21.204 35.846 +0UE O12 O12 O O 0 32.698 23.700 36.395 +0UE O21 O21 O OC -1 31.972 22.827 33.787 +0UE O22 O22 O O 0 29.975 23.433 35.337 +0UE O31 O31 O OC -1 30.683 21.534 37.312 +0UE O32 O32 O O 0 30.519 20.710 34.833 +0UE N11 N11 N NH0 0 34.009 21.920 36.540 +0UE C11 C11 C C 0 33.738 23.224 36.803 +0UE C12 C12 C CH2 0 34.680 24.095 37.610 +0UE C13 C13 C CH2 0 35.837 24.658 36.821 +0UE C14 C14 C C 0 35.505 25.880 35.988 +0UE O13 O13 O O 0 35.336 26.981 36.531 +0UE N12 N12 N NH1 0 35.454 25.738 34.651 +0UE C15 C15 C CH2 0 35.327 26.795 33.651 +0UE C16 C16 C CH2 0 33.888 27.284 33.408 +0UE C18 C18 C CH2 0 32.747 25.260 32.217 +0UE C17 C17 C CH2 0 32.750 26.263 33.374 +0UE C19 C19 C CH2 0 31.535 24.305 32.167 +0UE N21 N21 N NH0 0 31.110 23.752 33.459 +0UE C21 C21 C C 0 30.063 24.023 34.280 +0UE C22 C22 C CH2 0 29.003 25.044 33.926 +0UE C23 C23 C CH2 0 27.781 24.433 33.281 +0UE C24 C24 C C 0 26.697 24.045 34.266 +0UE O23 O23 O O 0 25.937 24.912 34.722 +0UE N22 N22 N NH1 0 26.586 22.748 34.615 +0UE C25 C25 C CH2 0 25.656 22.150 35.572 +0UE C26 C26 C CH2 0 26.326 21.198 36.573 +0UE C27 C27 C CH2 0 27.302 21.854 37.551 +0UE C28 C28 C CH2 0 27.956 20.948 38.599 +0UE C29 C29 C CH2 0 29.161 20.081 38.145 +0UE N31 N31 N NH0 0 29.928 20.521 36.973 +0UE C31 C31 C C 0 29.925 20.067 35.697 +0UE C32 C32 C CH3 0 29.263 18.752 35.316 +0UE C39 C39 C CH2 0 35.124 21.037 36.900 +0UE C40 C40 C CH2 0 36.182 20.906 35.778 +0UE C41 C41 C CH2 0 36.576 19.474 35.401 +0UE C42 C42 C CH2 0 35.714 18.797 34.331 +0UE C43 C43 C CH2 0 36.111 17.365 34.013 +0UE N44 N44 N N32 0 35.599 16.356 34.952 +0UE H2 H2 H H 0 34.170 24.841 37.984 +0UE H3 H3 H H 0 35.033 23.581 38.363 +0UE H4 H4 H H 0 36.549 24.897 37.447 +0UE H5 H5 H H 0 36.189 23.958 36.236 +0UE H6 H6 H H 0 35.482 24.930 34.312 +0UE H7 H7 H H 0 35.872 27.560 33.932 +0UE H8 H8 H H 0 35.692 26.470 32.803 +0UE H9 H9 H H 0 33.670 27.942 34.105 +0UE H10 H10 H H 0 33.873 27.776 32.558 +0UE H11 H11 H H 0 32.781 25.757 31.371 +0UE H12 H12 H H 0 33.563 24.716 32.270 +0UE H13 H13 H H 0 32.763 25.762 34.218 +0UE H14 H14 H H 0 31.900 26.757 33.354 +0UE H15 H15 H H 0 31.761 23.573 31.577 +0UE H16 H16 H H 0 30.802 24.776 31.760 +0UE H18 H18 H H 0 28.728 25.506 34.744 +0UE H19 H19 H H 0 29.374 25.719 33.326 +0UE H20 H20 H H 0 28.051 23.643 32.769 +0UE H21 H21 H H 0 27.408 25.078 32.648 +0UE H22 H22 H H 0 27.119 22.173 34.219 +0UE H23 H23 H H 0 24.974 21.651 35.077 +0UE H24 H24 H H 0 25.199 22.859 36.069 +0UE H25 H25 H H 0 26.805 20.506 36.072 +0UE H26 H26 H H 0 25.624 20.746 37.091 +0UE H27 H27 H H 0 26.819 22.563 38.030 +0UE H28 H28 H H 0 28.006 22.302 37.034 +0UE H29 H29 H H 0 27.270 20.346 38.964 +0UE H30 H30 H H 0 28.256 21.515 39.343 +0UE H31 H31 H H 0 29.769 20.024 38.894 +0UE H32 H32 H H 0 28.833 19.191 37.991 +0UE H34 H34 H H 0 29.435 18.563 34.381 +0UE H35 H35 H H 0 28.308 18.815 35.459 +0UE H36 H36 H H 0 29.625 18.038 35.861 +0UE H37 H37 H H 0 35.560 21.371 37.690 +0UE H38 H38 H H 0 34.775 20.159 37.112 +0UE H39 H39 H H 0 35.848 21.371 34.978 +0UE H40 H40 H H 0 36.991 21.380 36.067 +0UE H41 H41 H H 0 37.506 19.489 35.082 +0UE H42 H42 H H 0 36.565 18.917 36.212 +0UE H43 H43 H H 0 34.778 18.803 34.629 +0UE H44 H44 H H 0 35.765 19.326 33.505 +0UE H45 H45 H H 0 37.090 17.276 33.968 +0UE H46 H46 H H 0 35.764 17.141 33.121 +0UE H47 H47 H H 0 35.803 15.554 34.651 +0UE H48 H48 H H 0 35.986 16.450 35.738 loop_ _chem_comp_acedrg.comp_id @@ -205,12 +205,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -0UE O21 FE SING n 2.04 0.08 2.04 0.08 -0UE O32 FE SING n 2.04 0.08 2.04 0.08 -0UE O22 FE SING n 2.04 0.08 2.04 0.08 -0UE FE O11 SING n 2.04 0.08 2.04 0.08 -0UE FE O12 SING n 2.04 0.08 2.04 0.08 -0UE FE O31 SING n 2.04 0.08 2.04 0.08 +0UE O21 FE SINGLE n 2.04 0.08 2.04 0.08 +0UE O32 FE SINGLE n 2.04 0.08 2.04 0.08 +0UE O22 FE SINGLE n 2.04 0.08 2.04 0.08 +0UE FE O11 SINGLE n 2.04 0.08 2.04 0.08 +0UE FE O12 SINGLE n 2.04 0.08 2.04 0.08 +0UE FE O31 SINGLE n 2.04 0.08 2.04 0.08 0UE C18 C19 SINGLE n 1.521 0.0200 1.521 0.0200 0UE C19 N21 SINGLE n 1.455 0.0111 1.455 0.0111 0UE C18 C17 SINGLE n 1.525 0.0102 1.525 0.0102 @@ -461,21 +461,21 @@ _chem_comp_angle.value_angle_esd 0UE C43 N44 H47 109.340 3.00 0UE C43 N44 H48 109.340 3.00 0UE H47 N44 H48 108.079 3.00 -0UE O31 FE O11 90.016 6.122 -0UE O31 FE O12 180.0 10.177 -0UE O31 FE O21 90.016 6.122 -0UE O31 FE O22 90.016 6.122 -0UE O31 FE O32 90.016 6.122 -0UE O11 FE O12 90.016 6.122 -0UE O11 FE O21 90.016 6.122 -0UE O11 FE O22 180.0 10.177 -0UE O11 FE O32 90.016 6.122 -0UE O12 FE O21 90.016 6.122 -0UE O12 FE O22 90.016 6.122 -0UE O12 FE O32 90.016 6.122 -0UE O21 FE O22 90.016 6.122 -0UE O21 FE O32 180.0 10.177 -0UE O22 FE O32 90.016 6.122 +0UE O21 FE O32 90.02 6.12 +0UE O21 FE O22 90.02 6.12 +0UE O21 FE O11 90.02 6.12 +0UE O21 FE O12 90.02 6.12 +0UE O21 FE O31 180.0 10.18 +0UE O32 FE O22 90.02 6.12 +0UE O32 FE O11 90.02 6.12 +0UE O32 FE O12 180.0 10.18 +0UE O32 FE O31 90.02 6.12 +0UE O22 FE O11 180.0 10.18 +0UE O22 FE O12 90.02 6.12 +0UE O22 FE O31 90.02 6.12 +0UE O11 FE O12 90.02 6.12 +0UE O11 FE O31 90.02 6.12 +0UE O12 FE O31 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -569,8 +569,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -0UE acedrg 300 'dictionary generator' +0UE acedrg 311 'dictionary generator' 0UE 'acedrg_database' 12 'data source' 0UE rdkit 2019.09.1 'Chemoinformatics tool' -0UE servalcat 0.4.88 'optimization tool' -0UE metalCoord 0.1.47 'metal coordination analysis' +0UE servalcat 0.4.93 'optimization tool' +0UE metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/118.cif b/1/118.cif index d5c19c822b..e7522ad41b 100644 --- a/1/118.cif +++ b/1/118.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 118 118 "TETRAPHENYLANTIMONIUM ION" NON-POLYMER 44 24 . data_comp_118 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -118 SB SB SB SB 4.00 71.249 138.577 83.589 -118 C1A C1A C CSP -1 70.888 140.472 82.759 -118 C2A C2A C CR16 0 71.972 141.293 82.415 -118 C3A C3A C CR16 0 71.738 142.519 81.787 -118 C4A C4A C CR16 0 70.430 142.922 81.506 -118 C5A C5A C CR16 0 69.357 142.114 81.849 -118 C6A C6A C CR16 0 69.577 140.886 82.479 -118 C1C C1C C CSP -1 69.443 137.519 83.764 -118 C6C C6C C CR16 0 68.606 137.336 82.652 -118 C5C C5C C CR16 0 67.539 136.437 82.729 -118 C4C C4C C CR16 0 67.310 135.727 83.898 -118 C3C C3C C CR16 0 68.142 135.901 85.007 -118 C2C C2C C CR16 0 69.212 136.796 84.944 -118 C1D C1D C CSP -1 72.117 138.809 85.487 -118 C6D C6D C CR16 0 73.513 138.803 85.634 -118 C5D C5D C CR16 0 74.091 139.372 86.772 -118 C4D C4D C CR16 0 73.289 139.941 87.750 -118 C3D C3D C CR16 0 71.899 139.951 87.609 -118 C2D C2D C CR16 0 71.308 139.386 86.476 -118 C6B C6B C CR16 0 73.724 138.071 81.813 -118 C5B C5B C CR16 0 74.587 137.286 81.043 -118 C4B C4B C CR16 0 74.293 135.952 80.809 -118 C3B C3B C CR16 0 73.133 135.379 81.338 -118 C2B C2B C CR16 0 72.261 136.152 82.110 -118 C1B C1B C CSP -1 72.558 137.502 82.347 -118 H2A H2A H H 0 72.855 141.025 82.604 -118 H3A H3A H H 0 72.467 143.079 81.550 -118 H4A H4A H H 0 70.274 143.758 81.078 -118 H5A H5A H H 0 68.472 142.396 81.656 -118 H6A H6A H H 0 68.844 140.341 82.711 -118 H6C H6C H H 0 68.759 137.815 81.856 -118 H5C H5C H H 0 66.969 136.312 81.981 -118 H4C H4C H H 0 66.581 135.116 83.944 -118 H3C H3C H H 0 67.978 135.410 85.802 -118 H2C H2C H H 0 69.772 136.910 85.692 -118 H6D H6D H H 0 74.062 138.418 84.973 -118 H5D H5D H H 0 75.034 139.370 86.877 -118 H4D H4D H H 0 73.689 140.327 88.523 -118 H3D H3D H H 0 71.358 140.343 88.283 -118 H2D H2D H H 0 70.371 139.395 86.383 -118 H6B H6B H H 0 73.929 138.977 81.970 -118 H5B H5B H H 0 75.377 137.666 80.679 -118 H4B H4B H H 0 74.884 135.422 80.284 -118 H3B H3B H H 0 72.939 134.465 81.173 -118 H2B H2B H H 0 71.480 135.764 82.466 +118 SB SB SB SB 4.00 71.228 138.585 83.575 +118 C1A C1A C CR6 -1 70.831 140.454 82.697 +118 C2A C2A C CR16 0 71.871 141.363 82.549 +118 C3A C3A C CR16 0 71.640 142.595 81.990 +118 C4A C4A C CR16 0 70.370 142.932 81.575 +118 C5A C5A C CR16 0 69.329 142.041 81.715 +118 C6A C6A C CR16 0 69.556 140.809 82.272 +118 C1C C1C C CR6 -1 69.499 137.404 83.773 +118 C6C C6C C CR16 0 68.622 137.285 82.702 +118 C5C C5C C CR16 0 67.539 136.447 82.783 +118 C4C C4C C CR16 0 67.321 135.719 83.931 +118 C3C C3C C CR16 0 68.181 135.825 85.001 +118 C2C C2C C CR16 0 69.265 136.664 84.925 +118 C1D C1D C CR6 -1 72.128 138.976 85.435 +118 C6D C6D C CR16 0 73.509 139.089 85.539 +118 C5D C5D C CR16 0 74.093 139.358 86.751 +118 C4D C4D C CR16 0 73.306 139.518 87.870 +118 C3D C3D C CR16 0 71.935 139.409 87.783 +118 C2D C2D C CR16 0 71.348 139.141 86.572 +118 C6B C6B C CR16 0 73.768 137.981 81.988 +118 C5B C5B C CR16 0 74.632 137.227 81.235 +118 C4B C4B C CR16 0 74.271 135.956 80.845 +118 C3B C3B C CR16 0 73.049 135.434 81.207 +118 C2B C2B C CR16 0 72.183 136.184 81.961 +118 C1B C1B C CR6 -1 72.533 137.467 82.364 +118 H2A H2A H H 0 72.743 141.143 82.830 +118 H3A H3A H H 0 72.346 143.213 81.889 +118 H4A H4A H H 0 70.213 143.779 81.190 +118 H5A H5A H H 0 68.463 142.282 81.426 +118 H6A H6A H H 0 68.836 140.209 82.364 +118 H6C H6C H H 0 68.763 137.779 81.911 +118 H5C H5C H H 0 66.943 136.366 82.055 +118 H4C H4C H H 0 66.575 135.142 83.985 +118 H3C H3C H H 0 68.022 135.322 85.784 +118 H2C H2C H H 0 69.847 136.728 85.662 +118 H6D H6D H H 0 74.057 138.982 84.781 +118 H5D H5D H H 0 75.031 139.434 86.823 +118 H4D H4D H H 0 73.709 139.703 88.704 +118 H3D H3D H H 0 71.406 139.520 88.556 +118 H2D H2D H H 0 70.409 139.068 86.524 +118 H6B H6B H H 0 74.026 138.849 82.251 +118 H5B H5B H H 0 75.472 137.575 80.981 +118 H4B H4B H H 0 74.865 135.439 80.326 +118 H3B H3B H H 0 72.811 134.562 80.934 +118 H2B H2B H H 0 71.350 135.816 82.203 loop_ _chem_comp_tree.comp_id @@ -127,50 +126,50 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -118 C1A C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -118 C2A C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -118 C3A C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -118 C4A C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} -118 C5A C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -118 C6A C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -118 C1C C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -118 C6C C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -118 C5C C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -118 C4C C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} -118 C3C C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -118 C2C C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -118 C1D C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -118 C6D C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -118 C5D C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -118 C4D C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} -118 C3D C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -118 C2D C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -118 C6B C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -118 C5B C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -118 C4B C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} -118 C3B C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -118 C2B C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -118 C1B C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -118 H2A H(C[6]C[6]2) -118 H3A H(C[6]C[6]2) -118 H4A H(C[6]C[6]2) -118 H5A H(C[6]C[6]2) -118 H6A H(C[6]C[6]2) -118 H6C H(C[6]C[6]2) -118 H5C H(C[6]C[6]2) -118 H4C H(C[6]C[6]2) -118 H3C H(C[6]C[6]2) -118 H2C H(C[6]C[6]2) -118 H6D H(C[6]C[6]2) -118 H5D H(C[6]C[6]2) -118 H4D H(C[6]C[6]2) -118 H3D H(C[6]C[6]2) -118 H2D H(C[6]C[6]2) -118 H6B H(C[6]C[6]2) -118 H5B H(C[6]C[6]2) -118 H4B H(C[6]C[6]2) -118 H3B H(C[6]C[6]2) -118 H2B H(C[6]C[6]2) +118 C1A C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +118 C2A C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C3A C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C4A C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +118 C5A C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C6A C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C1C C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +118 C6C C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C5C C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C4C C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +118 C3C C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C2C C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C1D C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +118 C6D C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C5D C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C4D C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +118 C3D C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C2D C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C6B C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C5B C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C4B C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +118 C3B C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +118 C2B C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +118 C1B C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +118 H2A H(C[6a]C[6a]2) +118 H3A H(C[6a]C[6a]2) +118 H4A H(C[6a]C[6a]2) +118 H5A H(C[6a]C[6a]2) +118 H6A H(C[6a]C[6a]2) +118 H6C H(C[6a]C[6a]2) +118 H5C H(C[6a]C[6a]2) +118 H4C H(C[6a]C[6a]2) +118 H3C H(C[6a]C[6a]2) +118 H2C H(C[6a]C[6a]2) +118 H6D H(C[6a]C[6a]2) +118 H5D H(C[6a]C[6a]2) +118 H4D H(C[6a]C[6a]2) +118 H3D H(C[6a]C[6a]2) +118 H2D H(C[6a]C[6a]2) +118 H6B H(C[6a]C[6a]2) +118 H5B H(C[6a]C[6a]2) +118 H4B H(C[6a]C[6a]2) +118 H3B H(C[6a]C[6a]2) +118 H2B H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id @@ -182,54 +181,54 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -118 SB C1A SING n 2.1 0.02 2.1 0.02 -118 SB C1C SING n 2.1 0.02 2.1 0.02 -118 SB C1D SING n 2.1 0.02 2.1 0.02 -118 SB C1B SING n 2.1 0.02 2.1 0.02 -118 C1A C2A DOUBLE n 1.383 0.0200 1.383 0.0200 -118 C1A C6A SINGLE n 1.383 0.0200 1.383 0.0200 -118 C2A C3A SINGLE n 1.378 0.0200 1.378 0.0200 -118 C3A C4A DOUBLE n 1.376 0.0200 1.376 0.0200 -118 C4A C5A SINGLE n 1.381 0.0100 1.381 0.0100 -118 C5A C6A DOUBLE n 1.378 0.0200 1.378 0.0200 -118 C1C C6C DOUBLE n 1.383 0.0200 1.383 0.0200 -118 C1C C2C SINGLE n 1.383 0.0200 1.383 0.0200 -118 C6C C5C SINGLE n 1.378 0.0200 1.378 0.0200 -118 C5C C4C DOUBLE n 1.381 0.0100 1.381 0.0100 -118 C4C C3C SINGLE n 1.376 0.0200 1.376 0.0200 -118 C3C C2C DOUBLE n 1.378 0.0200 1.378 0.0200 -118 C1D C6D DOUBLE n 1.383 0.0200 1.383 0.0200 -118 C1D C2D SINGLE n 1.383 0.0200 1.383 0.0200 -118 C6D C5D SINGLE n 1.378 0.0200 1.378 0.0200 -118 C5D C4D DOUBLE n 1.381 0.0100 1.381 0.0100 -118 C4D C3D SINGLE n 1.376 0.0200 1.376 0.0200 -118 C3D C2D DOUBLE n 1.378 0.0200 1.378 0.0200 -118 C6B C5B DOUBLE n 1.378 0.0200 1.378 0.0200 -118 C6B C1B SINGLE n 1.383 0.0200 1.383 0.0200 -118 C5B C4B SINGLE n 1.381 0.0100 1.381 0.0100 -118 C4B C3B DOUBLE n 1.376 0.0200 1.376 0.0200 -118 C3B C2B SINGLE n 1.378 0.0200 1.378 0.0200 -118 C2B C1B DOUBLE n 1.383 0.0200 1.383 0.0200 -118 C2A H2A SINGLE n 1.085 0.0150 0.942 0.0200 -118 C3A H3A SINGLE n 1.085 0.0150 0.949 0.0200 -118 C4A H4A SINGLE n 1.085 0.0150 0.952 0.0200 -118 C5A H5A SINGLE n 1.085 0.0150 0.949 0.0200 -118 C6A H6A SINGLE n 1.085 0.0150 0.942 0.0200 -118 C6C H6C SINGLE n 1.085 0.0150 0.942 0.0200 -118 C5C H5C SINGLE n 1.085 0.0150 0.949 0.0200 -118 C4C H4C SINGLE n 1.085 0.0150 0.952 0.0200 -118 C3C H3C SINGLE n 1.085 0.0150 0.949 0.0200 -118 C2C H2C SINGLE n 1.085 0.0150 0.942 0.0200 -118 C6D H6D SINGLE n 1.085 0.0150 0.942 0.0200 -118 C5D H5D SINGLE n 1.085 0.0150 0.949 0.0200 -118 C4D H4D SINGLE n 1.085 0.0150 0.952 0.0200 -118 C3D H3D SINGLE n 1.085 0.0150 0.949 0.0200 -118 C2D H2D SINGLE n 1.085 0.0150 0.942 0.0200 -118 C6B H6B SINGLE n 1.085 0.0150 0.942 0.0200 -118 C5B H5B SINGLE n 1.085 0.0150 0.949 0.0200 -118 C4B H4B SINGLE n 1.085 0.0150 0.952 0.0200 -118 C3B H3B SINGLE n 1.085 0.0150 0.949 0.0200 -118 C2B H2B SINGLE n 1.085 0.0150 0.942 0.0200 +118 SB C1A SINGLE n 2.1 0.02 2.1 0.02 +118 SB C1C SINGLE n 2.1 0.02 2.1 0.02 +118 SB C1D SINGLE n 2.1 0.02 2.1 0.02 +118 SB C1B SINGLE n 2.1 0.02 2.1 0.02 +118 C1A C2A DOUBLE y 1.391 0.0200 1.391 0.0200 +118 C1A C6A SINGLE y 1.391 0.0200 1.391 0.0200 +118 C2A C3A SINGLE y 1.372 0.0133 1.372 0.0133 +118 C3A C4A DOUBLE y 1.376 0.0151 1.376 0.0151 +118 C4A C5A SINGLE y 1.376 0.0151 1.376 0.0151 +118 C5A C6A DOUBLE y 1.372 0.0133 1.372 0.0133 +118 C1C C6C DOUBLE y 1.391 0.0200 1.391 0.0200 +118 C1C C2C SINGLE y 1.391 0.0200 1.391 0.0200 +118 C6C C5C SINGLE y 1.372 0.0133 1.372 0.0133 +118 C5C C4C DOUBLE y 1.376 0.0151 1.376 0.0151 +118 C4C C3C SINGLE y 1.376 0.0151 1.376 0.0151 +118 C3C C2C DOUBLE y 1.372 0.0133 1.372 0.0133 +118 C1D C6D DOUBLE y 1.391 0.0200 1.391 0.0200 +118 C1D C2D SINGLE y 1.391 0.0200 1.391 0.0200 +118 C6D C5D SINGLE y 1.372 0.0133 1.372 0.0133 +118 C5D C4D DOUBLE y 1.376 0.0151 1.376 0.0151 +118 C4D C3D SINGLE y 1.376 0.0151 1.376 0.0151 +118 C3D C2D DOUBLE y 1.372 0.0133 1.372 0.0133 +118 C6B C5B DOUBLE y 1.372 0.0133 1.372 0.0133 +118 C6B C1B SINGLE y 1.391 0.0200 1.391 0.0200 +118 C5B C4B SINGLE y 1.376 0.0151 1.376 0.0151 +118 C4B C3B DOUBLE y 1.376 0.0151 1.376 0.0151 +118 C3B C2B SINGLE y 1.372 0.0133 1.372 0.0133 +118 C2B C1B DOUBLE y 1.391 0.0200 1.391 0.0200 +118 C2A H2A SINGLE n 1.085 0.0150 0.943 0.0200 +118 C3A H3A SINGLE n 1.085 0.0150 0.944 0.0172 +118 C4A H4A SINGLE n 1.085 0.0150 0.944 0.0172 +118 C5A H5A SINGLE n 1.085 0.0150 0.944 0.0172 +118 C6A H6A SINGLE n 1.085 0.0150 0.943 0.0200 +118 C6C H6C SINGLE n 1.085 0.0150 0.943 0.0200 +118 C5C H5C SINGLE n 1.085 0.0150 0.944 0.0172 +118 C4C H4C SINGLE n 1.085 0.0150 0.944 0.0172 +118 C3C H3C SINGLE n 1.085 0.0150 0.944 0.0172 +118 C2C H2C SINGLE n 1.085 0.0150 0.943 0.0200 +118 C6D H6D SINGLE n 1.085 0.0150 0.943 0.0200 +118 C5D H5D SINGLE n 1.085 0.0150 0.944 0.0172 +118 C4D H4D SINGLE n 1.085 0.0150 0.944 0.0172 +118 C3D H3D SINGLE n 1.085 0.0150 0.944 0.0172 +118 C2D H2D SINGLE n 1.085 0.0150 0.943 0.0200 +118 C6B H6B SINGLE n 1.085 0.0150 0.943 0.0200 +118 C5B H5B SINGLE n 1.085 0.0150 0.944 0.0172 +118 C4B H4B SINGLE n 1.085 0.0150 0.944 0.0172 +118 C3B H3B SINGLE n 1.085 0.0150 0.944 0.0172 +118 C2B H2B SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -238,76 +237,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -118 C2A C1A C6A 119.818 3.00 -118 C1A C2A C3A 120.002 3.00 -118 C1A C2A H2A 120.334 3.00 -118 C3A C2A H2A 119.665 3.00 -118 C2A C3A C4A 120.179 3.00 -118 C2A C3A H3A 119.992 3.00 -118 C4A C3A H3A 119.828 3.00 -118 C3A C4A C5A 119.820 2.67 -118 C3A C4A H4A 120.090 3.00 -118 C5A C4A H4A 120.090 3.00 -118 C4A C5A C6A 120.179 3.00 -118 C4A C5A H5A 119.828 3.00 -118 C6A C5A H5A 119.992 3.00 -118 C1A C6A C5A 120.002 3.00 -118 C1A C6A H6A 120.334 3.00 -118 C5A C6A H6A 119.665 3.00 -118 C6C C1C C2C 119.818 3.00 -118 C1C C6C C5C 120.002 3.00 -118 C1C C6C H6C 120.334 3.00 -118 C5C C6C H6C 119.665 3.00 -118 C6C C5C C4C 120.179 3.00 -118 C6C C5C H5C 119.992 3.00 -118 C4C C5C H5C 119.828 3.00 -118 C5C C4C C3C 119.820 2.67 -118 C5C C4C H4C 120.090 3.00 -118 C3C C4C H4C 120.090 3.00 -118 C4C C3C C2C 120.179 3.00 -118 C4C C3C H3C 119.828 3.00 -118 C2C C3C H3C 119.992 3.00 -118 C1C C2C C3C 120.002 3.00 -118 C1C C2C H2C 120.334 3.00 -118 C3C C2C H2C 119.665 3.00 -118 C6D C1D C2D 119.818 3.00 -118 C1D C6D C5D 120.002 3.00 -118 C1D C6D H6D 120.334 3.00 -118 C5D C6D H6D 119.665 3.00 -118 C6D C5D C4D 120.179 3.00 -118 C6D C5D H5D 119.992 3.00 -118 C4D C5D H5D 119.828 3.00 -118 C5D C4D C3D 119.820 2.67 -118 C5D C4D H4D 120.090 3.00 -118 C3D C4D H4D 120.090 3.00 -118 C4D C3D C2D 120.179 3.00 -118 C4D C3D H3D 119.828 3.00 -118 C2D C3D H3D 119.992 3.00 -118 C1D C2D C3D 120.002 3.00 -118 C1D C2D H2D 120.334 3.00 -118 C3D C2D H2D 119.665 3.00 -118 C5B C6B C1B 120.002 3.00 -118 C5B C6B H6B 119.665 3.00 -118 C1B C6B H6B 120.334 3.00 -118 C6B C5B C4B 120.179 3.00 -118 C6B C5B H5B 119.992 3.00 -118 C4B C5B H5B 119.828 3.00 -118 C5B C4B C3B 119.820 2.67 -118 C5B C4B H4B 120.090 3.00 -118 C3B C4B H4B 120.090 3.00 -118 C4B C3B C2B 120.179 3.00 -118 C4B C3B H3B 119.828 3.00 -118 C2B C3B H3B 119.992 3.00 -118 C3B C2B C1B 120.002 3.00 -118 C3B C2B H2B 119.665 3.00 -118 C1B C2B H2B 120.334 3.00 -118 C6B C1B C2B 119.818 3.00 -118 C1B SB C1C 109.145 6.045 -118 C1B SB C1D 109.145 6.045 -118 C1B SB C1A 109.145 6.045 -118 C1C SB C1D 109.145 6.045 -118 C1C SB C1A 109.145 6.045 -118 C1D SB C1A 109.145 6.045 +118 SB C1A C2A 119.8580 5.0 +118 SB C1A C6A 119.8580 5.0 +118 SB C1C C6C 119.8580 5.0 +118 SB C1C C2C 119.8580 5.0 +118 SB C1D C6D 119.8580 5.0 +118 SB C1D C2D 119.8580 5.0 +118 SB C1B C6B 119.8580 5.0 +118 SB C1B C2B 119.8580 5.0 +118 C2A C1A C6A 120.284 3.00 +118 C1A C2A C3A 120.284 1.50 +118 C1A C2A H2A 120.556 1.50 +118 C3A C2A H2A 119.160 1.50 +118 C2A C3A C4A 119.509 1.50 +118 C2A C3A H3A 120.512 1.50 +118 C4A C3A H3A 119.978 1.50 +118 C3A C4A C5A 120.128 1.50 +118 C3A C4A H4A 119.936 1.50 +118 C5A C4A H4A 119.936 1.50 +118 C4A C5A C6A 119.509 1.50 +118 C4A C5A H5A 119.978 1.50 +118 C6A C5A H5A 120.512 1.50 +118 C1A C6A C5A 120.284 1.50 +118 C1A C6A H6A 120.556 1.50 +118 C5A C6A H6A 119.160 1.50 +118 C6C C1C C2C 120.284 3.00 +118 C1C C6C C5C 120.284 1.50 +118 C1C C6C H6C 120.556 1.50 +118 C5C C6C H6C 119.160 1.50 +118 C6C C5C C4C 119.509 1.50 +118 C6C C5C H5C 120.512 1.50 +118 C4C C5C H5C 119.978 1.50 +118 C5C C4C C3C 120.128 1.50 +118 C5C C4C H4C 119.936 1.50 +118 C3C C4C H4C 119.936 1.50 +118 C4C C3C C2C 119.509 1.50 +118 C4C C3C H3C 119.978 1.50 +118 C2C C3C H3C 120.512 1.50 +118 C1C C2C C3C 120.284 1.50 +118 C1C C2C H2C 120.556 1.50 +118 C3C C2C H2C 119.160 1.50 +118 C6D C1D C2D 120.284 3.00 +118 C1D C6D C5D 120.284 1.50 +118 C1D C6D H6D 120.556 1.50 +118 C5D C6D H6D 119.160 1.50 +118 C6D C5D C4D 119.509 1.50 +118 C6D C5D H5D 120.512 1.50 +118 C4D C5D H5D 119.978 1.50 +118 C5D C4D C3D 120.128 1.50 +118 C5D C4D H4D 119.936 1.50 +118 C3D C4D H4D 119.936 1.50 +118 C4D C3D C2D 119.509 1.50 +118 C4D C3D H3D 119.978 1.50 +118 C2D C3D H3D 120.512 1.50 +118 C1D C2D C3D 120.284 1.50 +118 C1D C2D H2D 120.556 1.50 +118 C3D C2D H2D 119.160 1.50 +118 C5B C6B C1B 120.284 1.50 +118 C5B C6B H6B 119.160 1.50 +118 C1B C6B H6B 120.556 1.50 +118 C6B C5B C4B 119.509 1.50 +118 C6B C5B H5B 120.512 1.50 +118 C4B C5B H5B 119.978 1.50 +118 C5B C4B C3B 120.128 1.50 +118 C5B C4B H4B 119.936 1.50 +118 C3B C4B H4B 119.936 1.50 +118 C4B C3B C2B 119.509 1.50 +118 C4B C3B H3B 119.978 1.50 +118 C2B C3B H3B 120.512 1.50 +118 C3B C2B C1B 120.284 1.50 +118 C3B C2B H2B 119.160 1.50 +118 C1B C2B H2B 120.556 1.50 +118 C6B C1B C2B 120.284 3.00 +118 C1B SB C1C 109.15 6.04 +118 C1B SB C1D 109.15 6.04 +118 C1B SB C1A 109.15 6.04 +118 C1C SB C1D 109.15 6.04 +118 C1C SB C1A 109.15 6.04 +118 C1D SB C1A 109.15 6.04 loop_ _chem_comp_tor.comp_id @@ -319,176 +326,134 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -118 other_tor_1 C6A C1A C2A C3A 0.000 20.0 1 -118 other_tor_9 C2A C1A C6A C5A 0.000 20.0 1 -118 sp2_sp2_45 C1C C2C C3C C4C 0.000 5.0 1 -118 sp2_sp2_48 H2C C2C C3C H3C 0.000 5.0 1 -118 other_tor_7 C2D C1D C6D C5D 0.000 20.0 1 -118 other_tor_13 C6D C1D C2D C3D 0.000 20.0 1 -118 sp2_sp2_49 C4D C5D C6D C1D 0.000 5.0 1 -118 sp2_sp2_52 H5D C5D C6D H6D 0.000 5.0 1 -118 sp2_sp2_53 C3D C4D C5D C6D 0.000 5.0 1 -118 sp2_sp2_56 H4D C4D C5D H5D 0.000 5.0 1 -118 sp2_sp2_57 C2D C3D C4D C5D 0.000 5.0 1 -118 sp2_sp2_60 H3D C3D C4D H4D 0.000 5.0 1 -118 sp2_sp2_61 C1D C2D C3D C4D 0.000 5.0 1 -118 sp2_sp2_64 H2D C2D C3D H3D 0.000 5.0 1 -118 sp2_sp2_17 C4B C5B C6B C1B 0.000 5.0 1 -118 sp2_sp2_20 H5B C5B C6B H6B 0.000 5.0 1 -118 other_tor_15 C2B C1B C6B C5B 0.000 20.0 1 -118 sp2_sp2_21 C3B C4B C5B C6B 0.000 5.0 1 -118 sp2_sp2_24 H4B C4B C5B H5B 0.000 5.0 1 -118 sp2_sp2_1 C1A C2A C3A C4A 0.000 5.0 1 -118 sp2_sp2_4 H2A C2A C3A H3A 0.000 5.0 1 -118 sp2_sp2_25 C2B C3B C4B C5B 0.000 5.0 1 -118 sp2_sp2_28 H3B C3B C4B H4B 0.000 5.0 1 -118 sp2_sp2_29 C1B C2B C3B C4B 0.000 5.0 1 -118 sp2_sp2_32 H2B C2B C3B H3B 0.000 5.0 1 -118 other_tor_3 C6B C1B C2B C3B 0.000 20.0 1 -118 sp2_sp2_5 C2A C3A C4A C5A 0.000 5.0 1 -118 sp2_sp2_8 H3A C3A C4A H4A 0.000 5.0 1 -118 sp2_sp2_9 C3A C4A C5A C6A 0.000 5.0 1 -118 sp2_sp2_12 H4A C4A C5A H5A 0.000 5.0 1 -118 sp2_sp2_13 C4A C5A C6A C1A 0.000 5.0 1 -118 sp2_sp2_16 H5A C5A C6A H6A 0.000 5.0 1 -118 other_tor_11 C6C C1C C2C C3C 0.000 20.0 1 -118 other_tor_5 C2C C1C C6C C5C 0.000 20.0 1 -118 sp2_sp2_33 C4C C5C C6C C1C 0.000 5.0 1 -118 sp2_sp2_36 H5C C5C C6C H6C 0.000 5.0 1 -118 sp2_sp2_37 C3C C4C C5C C6C 0.000 5.0 1 -118 sp2_sp2_40 H4C C4C C5C H5C 0.000 5.0 1 -118 sp2_sp2_41 C2C C3C C4C C5C 0.000 5.0 1 -118 sp2_sp2_44 H3C C3C C4C H4C 0.000 5.0 1 +118 const_0 C6A C1A C2A C3A 0.000 0.0 1 +118 const_1 C2A C1A C6A C5A 0.000 0.0 1 +118 const_2 C1C C2C C3C C4C 0.000 0.0 1 +118 const_3 C2D C1D C6D C5D 0.000 0.0 1 +118 const_4 C6D C1D C2D C3D 0.000 0.0 1 +118 const_5 C4D C5D C6D C1D 0.000 0.0 1 +118 const_6 C3D C4D C5D C6D 0.000 0.0 1 +118 const_7 C2D C3D C4D C5D 0.000 0.0 1 +118 const_8 C1D C2D C3D C4D 0.000 0.0 1 +118 const_9 C4B C5B C6B C1B 0.000 0.0 1 +118 const_10 C2B C1B C6B C5B 0.000 0.0 1 +118 const_11 C3B C4B C5B C6B 0.000 0.0 1 +118 const_12 C1A C2A C3A C4A 0.000 0.0 1 +118 const_13 C2B C3B C4B C5B 0.000 0.0 1 +118 const_14 C1B C2B C3B C4B 0.000 0.0 1 +118 const_15 C6B C1B C2B C3B 0.000 0.0 1 +118 const_16 C2A C3A C4A C5A 0.000 0.0 1 +118 const_17 C3A C4A C5A C6A 0.000 0.0 1 +118 const_18 C4A C5A C6A C1A 0.000 0.0 1 +118 const_19 C6C C1C C2C C3C 0.000 0.0 1 +118 const_20 C2C C1C C6C C5C 0.000 0.0 1 +118 const_21 C4C C5C C6C C1C 0.000 0.0 1 +118 const_22 C3C C4C C5C C6C 0.000 0.0 1 +118 const_23 C2C C3C C4C C5C 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -118 plan-1 C1A 0.020 -118 plan-1 C2A 0.020 -118 plan-1 C3A 0.020 -118 plan-1 H2A 0.020 -118 plan-2 C2A 0.020 -118 plan-2 C3A 0.020 -118 plan-2 C4A 0.020 -118 plan-2 H3A 0.020 -118 plan-3 C3A 0.020 -118 plan-3 C4A 0.020 -118 plan-3 C5A 0.020 -118 plan-3 H4A 0.020 -118 plan-4 C4A 0.020 -118 plan-4 C5A 0.020 -118 plan-4 C6A 0.020 -118 plan-4 H5A 0.020 -118 plan-5 C1A 0.020 -118 plan-5 C5A 0.020 -118 plan-5 C6A 0.020 -118 plan-5 H6A 0.020 -118 plan-6 C1C 0.020 -118 plan-6 C5C 0.020 -118 plan-6 C6C 0.020 -118 plan-6 H6C 0.020 -118 plan-7 C4C 0.020 -118 plan-7 C5C 0.020 -118 plan-7 C6C 0.020 -118 plan-7 H5C 0.020 -118 plan-8 C3C 0.020 -118 plan-8 C4C 0.020 -118 plan-8 C5C 0.020 -118 plan-8 H4C 0.020 -118 plan-9 C2C 0.020 -118 plan-9 C3C 0.020 -118 plan-9 C4C 0.020 -118 plan-9 H3C 0.020 -118 plan-10 C1C 0.020 -118 plan-10 C2C 0.020 -118 plan-10 C3C 0.020 -118 plan-10 H2C 0.020 -118 plan-11 C1D 0.020 -118 plan-11 C5D 0.020 -118 plan-11 C6D 0.020 -118 plan-11 H6D 0.020 -118 plan-12 C4D 0.020 -118 plan-12 C5D 0.020 -118 plan-12 C6D 0.020 -118 plan-12 H5D 0.020 -118 plan-13 C3D 0.020 -118 plan-13 C4D 0.020 -118 plan-13 C5D 0.020 -118 plan-13 H4D 0.020 -118 plan-14 C2D 0.020 -118 plan-14 C3D 0.020 -118 plan-14 C4D 0.020 -118 plan-14 H3D 0.020 -118 plan-15 C1D 0.020 -118 plan-15 C2D 0.020 -118 plan-15 C3D 0.020 -118 plan-15 H2D 0.020 -118 plan-16 C1B 0.020 -118 plan-16 C5B 0.020 -118 plan-16 C6B 0.020 -118 plan-16 H6B 0.020 -118 plan-17 C4B 0.020 -118 plan-17 C5B 0.020 -118 plan-17 C6B 0.020 -118 plan-17 H5B 0.020 -118 plan-18 C3B 0.020 -118 plan-18 C4B 0.020 -118 plan-18 C5B 0.020 -118 plan-18 H4B 0.020 -118 plan-19 C2B 0.020 -118 plan-19 C3B 0.020 -118 plan-19 C4B 0.020 -118 plan-19 H3B 0.020 -118 plan-20 C1B 0.020 -118 plan-20 C2B 0.020 -118 plan-20 C3B 0.020 -118 plan-20 H2B 0.020 +118 plan-5 SB 0.060 +118 plan-5 C1A 0.060 +118 plan-5 C2A 0.060 +118 plan-5 C6A 0.060 +118 plan-6 SB 0.060 +118 plan-6 C1C 0.060 +118 plan-6 C6C 0.060 +118 plan-6 C2C 0.060 +118 plan-7 SB 0.060 +118 plan-7 C1D 0.060 +118 plan-7 C6D 0.060 +118 plan-7 C2D 0.060 +118 plan-8 SB 0.060 +118 plan-8 C1B 0.060 +118 plan-8 C6B 0.060 +118 plan-8 C2B 0.060 +118 plan-1 C1A 0.020 +118 plan-1 C2A 0.020 +118 plan-1 C3A 0.020 +118 plan-1 C4A 0.020 +118 plan-1 C5A 0.020 +118 plan-1 C6A 0.020 +118 plan-1 H2A 0.020 +118 plan-1 H3A 0.020 +118 plan-1 H4A 0.020 +118 plan-1 H5A 0.020 +118 plan-1 H6A 0.020 +118 plan-2 C1C 0.020 +118 plan-2 C2C 0.020 +118 plan-2 C3C 0.020 +118 plan-2 C4C 0.020 +118 plan-2 C5C 0.020 +118 plan-2 C6C 0.020 +118 plan-2 H2C 0.020 +118 plan-2 H3C 0.020 +118 plan-2 H4C 0.020 +118 plan-2 H5C 0.020 +118 plan-2 H6C 0.020 +118 plan-3 C1D 0.020 +118 plan-3 C2D 0.020 +118 plan-3 C3D 0.020 +118 plan-3 C4D 0.020 +118 plan-3 C5D 0.020 +118 plan-3 C6D 0.020 +118 plan-3 H2D 0.020 +118 plan-3 H3D 0.020 +118 plan-3 H4D 0.020 +118 plan-3 H5D 0.020 +118 plan-3 H6D 0.020 +118 plan-4 C1B 0.020 +118 plan-4 C2B 0.020 +118 plan-4 C3B 0.020 +118 plan-4 C4B 0.020 +118 plan-4 C5B 0.020 +118 plan-4 C6B 0.020 +118 plan-4 H2B 0.020 +118 plan-4 H3B 0.020 +118 plan-4 H4B 0.020 +118 plan-4 H5B 0.020 +118 plan-4 H6B 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -118 ring-1 C1A NO -118 ring-1 C2A NO -118 ring-1 C3A NO -118 ring-1 C4A NO -118 ring-1 C5A NO -118 ring-1 C6A NO -118 ring-2 C1C NO -118 ring-2 C6C NO -118 ring-2 C5C NO -118 ring-2 C4C NO -118 ring-2 C3C NO -118 ring-2 C2C NO -118 ring-3 C1D NO -118 ring-3 C6D NO -118 ring-3 C5D NO -118 ring-3 C4D NO -118 ring-3 C3D NO -118 ring-3 C2D NO -118 ring-4 C6B NO -118 ring-4 C5B NO -118 ring-4 C4B NO -118 ring-4 C3B NO -118 ring-4 C2B NO -118 ring-4 C1B NO +118 ring-1 C1A YES +118 ring-1 C2A YES +118 ring-1 C3A YES +118 ring-1 C4A YES +118 ring-1 C5A YES +118 ring-1 C6A YES +118 ring-2 C1C YES +118 ring-2 C6C YES +118 ring-2 C5C YES +118 ring-2 C4C YES +118 ring-2 C3C YES +118 ring-2 C2C YES +118 ring-3 C1D YES +118 ring-3 C6D YES +118 ring-3 C5D YES +118 ring-3 C4D YES +118 ring-3 C3D YES +118 ring-3 C2D YES +118 ring-4 C6B YES +118 ring-4 C5B YES +118 ring-4 C4B YES +118 ring-4 C3B YES +118 ring-4 C2B YES +118 ring-4 C1B YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -118 acedrg 289 "dictionary generator" -118 acedrg_database 12 "data source" -118 rdkit 2019.09.1 "Chemoinformatics tool" -118 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -118 servalcat 0.4.62 'optimization tool' +118 acedrg 311 'dictionary generator' +118 'acedrg_database' 12 'data source' +118 rdkit 2019.09.1 'Chemoinformatics tool' +118 servalcat 0.4.93 'optimization tool' +118 metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/11R.cif b/1/11R.cif index 3a073a778b..f9c95faade 100644 --- a/1/11R.cif +++ b/1/11R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 11R 11R "RUTHENIUM WIRE, 11 CARBON LINKER" NON-POLYMER 134 59 . data_comp_11R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,141 +20,141 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -11R RU RU RU RU 6.00 7.730 18.523 19.920 -11R CM2 CM2 C CH3 0 6.437 -1.382 24.552 -11R NNG NNG N NH0 0 5.662 -0.616 23.578 -11R CM1 CM1 C CH3 0 4.404 -1.133 23.044 -11R CNE CNE C CR6 0 6.125 0.612 23.155 -11R CNF CNF C CR16 0 5.771 1.793 23.837 -11R CNA CNA C CR6 0 6.249 3.028 23.411 -11R CNB CNB C CR16 0 7.068 3.120 22.297 -11R CNC CNC C CR16 0 7.420 1.972 21.621 -11R CND CND C CR16 0 6.965 0.732 22.030 -11R OL5 OL5 O O 0 5.885 4.165 24.095 -11R CX6 CX6 C CH2 0 6.666 4.572 25.238 -11R CX5 CX5 C CH2 0 6.215 5.947 25.703 -11R CX4 CX4 C CH2 0 5.947 6.096 27.205 -11R CX3 CX3 C CH2 0 5.972 7.516 27.777 -11R CX2 CX2 C CH2 0 4.675 8.326 27.716 -11R CL6 CL6 C CH2 0 4.777 9.836 27.960 -11R CL5 CL5 C CH2 0 4.172 10.770 26.909 -11R CL4 CL4 C CH2 0 5.022 11.067 25.673 -11R CL3 CL3 C CH2 0 4.380 11.977 24.625 -11R CL2 CL2 C CH2 0 5.231 12.389 23.422 -11R CL1 CL1 C CH2 0 6.256 13.517 23.637 -11R CAL CAL C CR6 0 6.474 14.448 22.454 -11R CAK CAK C CH1 0 5.442 15.583 22.057 -11R CAJ CAJ C CR16 0 4.364 15.936 23.094 -11R CAB CAB C CR66 0 6.212 16.826 21.550 -11R CAC CAC C CR66 0 5.673 18.142 21.779 -11R CAH CAH C CR66 0 4.725 18.334 22.849 -11R CAI CAI C CR16 0 4.122 17.213 23.487 -11R CAG CAG C CR16 0 4.400 19.652 23.253 -11R CAF CAF C CR16 0 4.848 20.701 22.497 -11R CAE CAE C CR16 0 5.617 20.443 21.351 -11R NAD NAD N NRD6 -1 6.026 19.217 21.016 -11R NAA NAA N NRD6 -1 7.365 16.694 20.925 -11R CAN CAN C CH2 0 7.968 15.375 20.687 -11R CAM CAM C CR16 0 7.556 14.325 21.681 -11R NCL NCL N NRD6 -1 7.908 20.312 18.798 -11R CCK CCK C CH2 0 8.457 21.614 19.244 -11R CCJ CCJ C CH2 0 8.840 22.464 18.050 -11R CCI CCI C CR16 0 7.785 22.477 17.020 -11R CCG CCG C CH1 0 6.694 20.419 17.898 -11R CCH CCH C CR16 0 6.833 21.560 16.929 -11R CCF CCF C CH1 0 6.199 19.072 17.313 -11R CCE CCE C CH2 0 6.706 18.647 15.938 -11R CCD CCD C CH2 0 6.159 17.275 15.467 -11R CCC CCC C CH2 0 6.243 16.189 16.536 -11R CCB CCB C CH2 0 5.777 16.664 17.887 -11R NCA NCA N NRD6 -1 6.444 17.942 18.286 -11R NBL NBL N NRD6 -1 9.518 17.725 19.058 -11R CBK CBK C CH2 0 9.865 17.341 17.662 -11R CBJ CBJ C CH2 0 10.607 18.446 16.957 -11R CBI CBI C CH2 0 11.815 18.926 17.752 -11R CBG CBG C CH1 0 10.717 18.061 19.919 -11R CBH CBH C CH2 0 11.487 19.191 19.240 -11R CBF CBF C CH1 0 10.271 18.250 21.415 -11R CBE CBE C CH2 0 11.405 18.437 22.427 -11R CBD CBD C CH2 0 11.081 19.293 23.669 -11R CBC CBC C CH2 0 10.164 20.466 23.352 -11R CBB CBB C CH2 0 8.894 20.016 22.685 -11R NBA NBA N NRD6 -1 9.138 19.249 21.435 -11R HM23 HM23 H H 0 5.971 -2.200 24.802 -11R HM22 HM22 H H 0 6.576 -0.843 25.351 -11R HM21 HM21 H H 0 7.302 -1.612 24.171 -11R HM13 HM13 H H 0 4.249 -2.048 23.343 -11R HM12 HM12 H H 0 4.434 -1.120 22.072 -11R HM11 HM11 H H 0 3.668 -0.572 23.346 -11R HNF HNF H H 0 5.214 1.736 24.594 -11R HNB HNB H H 0 7.387 3.961 22.009 -11R HNC HNC H H 0 7.980 2.034 20.867 -11R HND HND H H 0 7.215 -0.042 21.554 -11R HX61 HX61 H H 0 7.618 4.602 24.993 -11R HX62 HX62 H H 0 6.559 3.911 25.960 -11R HX51 HX51 H H 0 5.393 6.186 25.220 -11R HX52 HX52 H H 0 6.904 6.596 25.441 -11R HX41 HX41 H H 0 6.613 5.566 27.696 -11R HX42 HX42 H H 0 5.071 5.697 27.402 -11R HX31 HX31 H H 0 6.676 8.024 27.314 -11R HX32 HX32 H H 0 6.244 7.456 28.718 -11R HX21 HX21 H H 0 4.057 7.954 28.383 -11R HX22 HX22 H H 0 4.261 8.177 26.836 -11R HL61 HL61 H H 0 5.725 10.075 28.073 -11R HL62 HL62 H H 0 4.340 10.030 28.818 -11R HL51 HL51 H H 0 3.962 11.623 27.348 -11R HL52 HL52 H H 0 3.316 10.387 26.610 -11R HL41 HL41 H H 0 5.253 10.215 25.242 -11R HL42 HL42 H H 0 5.863 11.480 25.969 -11R HL31 HL31 H H 0 4.070 12.795 25.075 -11R HL32 HL32 H H 0 3.578 11.525 24.282 -11R HL21 HL21 H H 0 4.620 12.659 22.702 -11R HL22 HL22 H H 0 5.713 11.595 23.101 -11R HL11 HL11 H H 0 7.116 13.094 23.871 -11R HL12 HL12 H H 0 5.971 14.056 24.413 -11R HAK HAK H H 0 4.961 15.223 21.269 -11R HAJ HAJ H H 0 3.854 15.241 23.482 -11R HAI HAI H H 0 3.504 17.355 24.182 -11R HAG HAG H H 0 3.847 19.799 24.008 -11R HAF HAF H H 0 4.622 21.587 22.726 -11R HAE HAE H H 0 5.867 21.166 20.804 -11R HAN HAN H H 0 8.937 15.468 20.707 -11R HAN1 HAN1 H H 0 7.725 15.078 19.792 -11R HAM HAM H H 0 8.115 13.572 21.805 -11R HCK HCK H H 0 9.240 21.459 19.802 -11R HCK1 HCK1 H H 0 7.791 22.084 19.785 -11R HCJ HCJ H H 0 9.665 22.123 17.654 -11R HCJ1 HCJ1 H H 0 9.008 23.382 18.341 -11R HCI HCI H H 0 7.782 23.176 16.381 -11R HCG HCG H H 0 5.967 20.741 18.480 -11R HCH HCH H H 0 6.198 21.646 16.229 -11R HCF HCF H H 0 5.214 19.139 17.242 -11R HCE HCE H H 0 7.688 18.616 15.956 -11R HCE1 HCE1 H H 0 6.442 19.328 15.279 -11R HCD HCD H H 0 6.667 16.987 14.677 -11R HCD1 HCD1 H H 0 5.223 17.384 15.193 -11R HCC HCC H H 0 7.145 15.887 16.614 -11R HCC1 HCC1 H H 0 5.705 15.444 16.275 -11R HCB HCB H H 0 5.969 15.997 18.543 -11R HCB1 HCB1 H H 0 4.828 16.793 17.872 -11R HBK HBK H H 0 9.057 17.148 17.192 -11R HBK1 HBK1 H H 0 10.398 16.546 17.668 -11R HBJ HBJ H H 0 10.006 19.175 16.816 -11R HBJ1 HBJ1 H H 0 10.892 18.125 16.103 -11R HBI HBI H H 0 12.158 19.754 17.350 -11R HBI1 HBI1 H H 0 12.527 18.252 17.698 -11R HBG HBG H H 0 11.296 17.259 19.892 -11R HBH HBH H H 0 10.963 20.018 19.310 -11R HBH1 HBH1 H H 0 12.332 19.334 19.723 -11R HBF HBF H H 0 9.828 17.419 21.684 -11R HBE HBE H H 0 12.183 18.836 21.979 -11R HBE1 HBE1 H H 0 11.679 17.543 22.735 -11R HBD HBD H H 0 11.922 19.634 24.045 -11R HBD1 HBD1 H H 0 10.660 18.724 24.350 -11R HBC HBC H H 0 10.614 21.080 22.774 -11R HBC1 HBC1 H H 0 9.940 20.926 24.159 -11R HBB HBB H H 0 8.364 20.781 22.463 -11R HBB1 HBB1 H H 0 8.387 19.470 23.286 +11R RU RU RU RU 6.00 7.756 18.912 19.935 +11R CM2 CM2 C CH3 0 4.178 -0.637 26.148 +11R NNG NNG N NH0 0 3.728 -0.369 24.771 +11R CM1 CM1 C CH3 0 2.640 -1.234 24.282 +11R CNE CNE C CR6 0 4.284 0.652 23.983 +11R CNF CNF C CR16 0 5.261 1.544 24.492 +11R CNA CNA C CR6 0 5.807 2.563 23.707 +11R CNB CNB C CR16 0 5.415 2.709 22.390 +11R CNC CNC C CR16 0 4.476 1.855 21.865 +11R CND CND C CR16 0 3.916 0.845 22.625 +11R OL5 OL5 O O 0 6.758 3.519 24.021 +11R CX6 CX6 C CH2 0 7.461 3.573 25.286 +11R CX5 CX5 C CH2 0 7.710 5.035 25.606 +11R CX4 CX4 C CH2 0 6.582 5.727 26.377 +11R CX3 CX3 C CH2 0 6.571 7.255 26.344 +11R CX2 CX2 C CH2 0 5.370 7.907 27.029 +11R CL6 CL6 C CH2 0 5.357 9.433 27.133 +11R CL5 CL5 C CH2 0 4.803 10.241 25.957 +11R CL4 CL4 C CH2 0 5.802 10.725 24.904 +11R CL3 CL3 C CH2 0 5.294 11.810 23.954 +11R CL2 CL2 C CH2 0 6.315 12.474 23.028 +11R CL1 CL1 C CH2 0 7.199 13.587 23.620 +11R CAL CAL C CR6 0 7.385 14.808 22.735 +11R CAK CAK C CH1 0 6.491 16.089 22.966 +11R CAJ CAJ C CR16 0 4.997 15.870 23.273 +11R CAB CAB C CR66 0 6.664 17.123 21.834 +11R CAC CAC C CR66 0 5.646 18.108 21.611 +11R CAH CAH C CR66 0 4.345 17.967 22.202 +11R CAI CAI C CR16 0 4.049 16.804 22.969 +11R CAG CAG C CR16 0 3.391 18.996 22.002 +11R CAF CAF C CR16 0 3.740 20.090 21.245 +11R CAE CAE C CR16 0 5.024 20.163 20.678 +11R NAD NAD N NRD6 -1 5.920 19.191 20.846 +11R NAA NAA N NRD6 -1 7.673 17.110 20.997 +11R CAN CAN C CH2 0 8.659 16.027 20.955 +11R CAM CAM C CR16 0 8.325 14.821 21.787 +11R NCL NCL N NRD6 -1 7.688 20.701 18.841 +11R CCK CCK C CH2 0 7.980 22.070 19.316 +11R CCJ CCJ C CH2 0 8.644 22.888 18.225 +11R CCI CCI C CR16 0 8.184 22.561 16.856 +11R CCG CCG C CH1 0 6.864 20.597 17.590 +11R CCH CCH C CR16 0 7.404 21.534 16.549 +11R CCF CCF C CH1 0 6.677 19.138 17.108 +11R CCE CCE C CH2 0 5.413 18.922 16.282 +11R CCD CCD C CH2 0 5.157 17.439 15.936 +11R CCC CCC C CH2 0 5.197 16.542 17.169 +11R CCB CCB C CH2 0 6.450 16.740 17.981 +11R NCA NCA N NRD6 -1 6.723 18.180 18.265 +11R NBL NBL N NRD6 -1 9.698 18.585 19.145 +11R CBK CBK C CH2 0 10.086 17.748 17.967 +11R CBJ CBJ C CH2 0 11.233 18.348 17.196 +11R CBI CBI C CH2 0 12.401 18.738 18.096 +11R CBG CBG C CH1 0 10.810 18.948 20.091 +11R CBH CBH C CH2 0 11.952 19.586 19.309 +11R CBF CBF C CH1 0 10.318 19.801 21.313 +11R CBE CBE C CH2 0 11.063 19.482 22.605 +11R CBD CBD C CH2 0 10.515 20.244 23.831 +11R CBC CBC C CH2 0 9.006 20.088 23.984 +11R CBB CBB C CH2 0 8.266 20.409 22.713 +11R NBA NBA N NRD6 -1 8.836 19.692 21.532 +11R HM23 HM23 H H 0 3.730 -1.415 26.525 +11R HM22 HM22 H H 0 3.984 0.133 26.712 +11R HM21 HM21 H H 0 5.136 -0.809 26.153 +11R HM13 HM13 H H 0 2.323 -1.837 24.978 +11R HM12 HM12 H H 0 2.958 -1.768 23.533 +11R HM11 HM11 H H 0 1.890 -0.686 23.993 +11R HNF HNF H H 0 5.533 1.457 25.384 +11R HNB HNB H H 0 5.788 3.393 21.856 +11R HNC HNC H H 0 4.210 1.959 20.969 +11R HND HND H H 0 3.277 0.284 22.227 +11R HX61 HX61 H H 0 8.316 3.094 25.213 +11R HX62 HX62 H H 0 6.933 3.155 26.000 +11R HX51 HX51 H H 0 7.863 5.518 24.763 +11R HX52 HX52 H H 0 8.535 5.101 26.135 +11R HX41 HX41 H H 0 6.632 5.442 27.316 +11R HX42 HX42 H H 0 5.720 5.407 26.027 +11R HX31 HX31 H H 0 6.591 7.549 25.406 +11R HX32 HX32 H H 0 7.393 7.581 26.772 +11R HX21 HX21 H H 0 5.306 7.545 27.941 +11R HX22 HX22 H H 0 4.556 7.621 26.557 +11R HL61 HL61 H H 0 6.274 9.738 27.317 +11R HL62 HL62 H H 0 4.829 9.669 27.927 +11R HL51 HL51 H H 0 4.342 11.026 26.326 +11R HL52 HL52 H H 0 4.118 9.703 25.501 +11R HL41 HL41 H H 0 6.084 9.952 24.368 +11R HL42 HL42 H H 0 6.601 11.066 25.365 +11R HL31 HL31 H H 0 4.863 12.514 24.488 +11R HL32 HL32 H H 0 4.592 11.415 23.391 +11R HL21 HL21 H H 0 5.824 12.848 22.263 +11R HL22 HL22 H H 0 6.904 11.775 22.669 +11R HL11 HL11 H H 0 8.087 13.196 23.808 +11R HL12 HL12 H H 0 6.812 13.873 24.482 +11R HAK HAK H H 0 6.882 16.515 23.770 +11R HAJ HAJ H H 0 4.721 15.072 23.693 +11R HAI HAI H H 0 3.172 16.666 23.280 +11R HAG HAG H H 0 2.528 18.926 22.386 +11R HAF HAF H H 0 3.123 20.790 21.105 +11R HAE HAE H H 0 5.258 20.924 20.178 +11R HAN HAN H H 0 9.518 16.381 21.249 +11R HAN1 HAN1 H H 0 8.771 15.748 20.027 +11R HAM HAM H H 0 8.807 14.021 21.630 +11R HCK HCK H H 0 8.566 22.025 20.093 +11R HCK1 HCK1 H H 0 7.146 22.500 19.592 +11R HCJ HCJ H H 0 9.611 22.754 18.262 +11R HCJ1 HCJ1 H H 0 8.476 23.837 18.384 +11R HCI HCI H H 0 8.459 23.118 16.141 +11R HCG HCG H H 0 5.971 20.957 17.826 +11R HCH HCH H H 0 7.177 21.398 15.638 +11R HCF HCF H H 0 7.450 18.900 16.539 +11R HCE HCE H H 0 5.489 19.437 15.447 +11R HCE1 HCE1 H H 0 4.640 19.271 16.781 +11R HCD HCD H H 0 5.833 17.138 15.290 +11R HCD1 HCD1 H H 0 4.277 17.359 15.507 +11R HCC HCC H H 0 5.151 15.627 16.899 +11R HCC1 HCC1 H H 0 4.442 16.726 17.723 +11R HCB HCB H H 0 7.200 16.376 17.510 +11R HCB1 HCB1 H H 0 6.366 16.271 18.810 +11R HBK HBK H H 0 9.330 17.656 17.390 +11R HBK1 HBK1 H H 0 10.329 16.875 18.276 +11R HBJ HBJ H H 0 10.916 19.120 16.731 +11R HBJ1 HBJ1 H H 0 11.529 17.713 16.547 +11R HBI HBI H H 0 13.055 19.250 17.574 +11R HBI1 HBI1 H H 0 12.847 17.925 18.420 +11R HBG HBG H H 0 11.138 18.080 20.438 +11R HBH HBH H H 0 11.665 20.473 18.992 +11R HBH1 HBH1 H H 0 12.718 19.714 19.913 +11R HBF HBF H H 0 10.476 20.756 21.106 +11R HBE HBE H H 0 12.014 19.708 22.486 +11R HBE1 HBE1 H H 0 11.003 18.515 22.778 +11R HBD HBD H H 0 10.738 21.197 23.743 +11R HBD1 HBD1 H H 0 10.959 19.907 24.640 +11R HBC HBC H H 0 8.694 20.670 24.674 +11R HBC1 HBC1 H H 0 8.802 19.190 24.238 +11R HBB HBB H H 0 8.307 21.350 22.546 +11R HBB1 HBB1 H H 0 7.346 20.169 22.816 loop_ _chem_comp_acedrg.comp_id @@ -306,12 +305,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -11R NAD RU SING n 2.07 0.06 2.07 0.06 -11R NAA RU SING n 2.07 0.06 2.07 0.06 -11R RU NCL SING n 2.07 0.06 2.07 0.06 -11R RU NCA SING n 2.07 0.06 2.07 0.06 -11R RU NBL SING n 2.07 0.06 2.07 0.06 -11R RU NBA SING n 2.07 0.06 2.07 0.06 +11R NAD RU SINGLE n 2.07 0.06 2.07 0.06 +11R NAA RU SINGLE n 2.07 0.06 2.07 0.06 +11R RU NCL SINGLE n 2.07 0.06 2.07 0.06 +11R RU NCA SINGLE n 2.07 0.06 2.07 0.06 +11R RU NBL SINGLE n 2.07 0.06 2.07 0.06 +11R RU NBA SINGLE n 2.07 0.06 2.07 0.06 11R CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 11R NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 11R NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 @@ -459,283 +458,295 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -11R NNG CM2 HM23 109.603 1.50 -11R NNG CM2 HM22 109.603 1.50 -11R NNG CM2 HM21 109.603 1.50 -11R HM23 CM2 HM22 109.349 2.63 -11R HM23 CM2 HM21 109.349 2.63 -11R HM22 CM2 HM21 109.349 2.63 -11R CM2 NNG CM1 117.772 3.00 -11R CM2 NNG CNE 121.114 1.50 -11R CM1 NNG CNE 121.114 1.50 -11R NNG CM1 HM13 109.603 1.50 -11R NNG CM1 HM12 109.603 1.50 -11R NNG CM1 HM11 109.603 1.50 -11R HM13 CM1 HM12 109.349 2.63 -11R HM13 CM1 HM11 109.349 2.63 -11R HM12 CM1 HM11 109.349 2.63 -11R NNG CNE CNF 120.863 1.50 -11R NNG CNE CND 121.345 1.50 -11R CNF CNE CND 117.792 1.50 -11R CNE CNF CNA 120.025 1.50 -11R CNE CNF HNF 119.499 1.50 -11R CNA CNF HNF 120.476 1.50 -11R CNF CNA CNB 120.701 1.50 -11R CNF CNA OL5 118.898 3.00 -11R CNB CNA OL5 120.402 3.00 -11R CNA CNB CNC 119.561 1.50 -11R CNA CNB HNB 120.159 1.50 -11R CNC CNB HNB 120.280 1.50 -11R CNB CNC CND 121.431 1.50 -11R CNB CNC HNC 119.241 1.50 -11R CND CNC HNC 119.328 1.50 -11R CNE CND CNC 120.490 1.50 -11R CNE CND HND 119.529 1.50 -11R CNC CND HND 119.981 1.50 -11R CNA OL5 CX6 118.039 1.50 -11R OL5 CX6 CX5 108.096 3.00 -11R OL5 CX6 HX61 109.949 1.50 -11R OL5 CX6 HX62 109.949 1.50 -11R CX5 CX6 HX61 110.112 1.50 -11R CX5 CX6 HX62 110.112 1.50 -11R HX61 CX6 HX62 108.429 1.50 -11R CX6 CX5 CX4 113.160 3.00 -11R CX6 CX5 HX51 108.920 1.50 -11R CX6 CX5 HX52 108.920 1.50 -11R CX4 CX5 HX51 108.918 1.50 -11R CX4 CX5 HX52 108.918 1.50 -11R HX51 CX5 HX52 107.780 1.50 -11R CX5 CX4 CX3 113.373 3.00 -11R CX5 CX4 HX41 108.850 1.50 -11R CX5 CX4 HX42 108.850 1.50 -11R CX3 CX4 HX41 108.648 1.50 -11R CX3 CX4 HX42 108.648 1.50 -11R HX41 CX4 HX42 107.566 1.82 -11R CX4 CX3 CX2 114.444 3.00 -11R CX4 CX3 HX31 108.648 1.50 -11R CX4 CX3 HX32 108.648 1.50 -11R CX2 CX3 HX31 108.648 1.50 -11R CX2 CX3 HX32 108.648 1.50 -11R HX31 CX3 HX32 107.566 1.82 -11R CX3 CX2 CL6 114.444 3.00 -11R CX3 CX2 HX21 108.648 1.50 -11R CX3 CX2 HX22 108.648 1.50 -11R CL6 CX2 HX21 108.648 1.50 -11R CL6 CX2 HX22 108.648 1.50 -11R HX21 CX2 HX22 107.566 1.82 -11R CX2 CL6 CL5 114.444 3.00 -11R CX2 CL6 HL61 108.648 1.50 -11R CX2 CL6 HL62 108.648 1.50 -11R CL5 CL6 HL61 108.648 1.50 -11R CL5 CL6 HL62 108.648 1.50 -11R HL61 CL6 HL62 107.566 1.82 -11R CL6 CL5 CL4 114.444 3.00 -11R CL6 CL5 HL51 108.648 1.50 -11R CL6 CL5 HL52 108.648 1.50 -11R CL4 CL5 HL51 108.648 1.50 -11R CL4 CL5 HL52 108.648 1.50 -11R HL51 CL5 HL52 107.566 1.82 -11R CL5 CL4 CL3 114.444 3.00 -11R CL5 CL4 HL41 108.648 1.50 -11R CL5 CL4 HL42 108.648 1.50 -11R CL3 CL4 HL41 108.648 1.50 -11R CL3 CL4 HL42 108.648 1.50 -11R HL41 CL4 HL42 107.566 1.82 -11R CL4 CL3 CL2 115.267 3.00 -11R CL4 CL3 HL31 108.648 1.50 -11R CL4 CL3 HL32 108.648 1.50 -11R CL2 CL3 HL31 108.457 1.50 -11R CL2 CL3 HL32 108.457 1.50 -11R HL31 CL3 HL32 107.566 1.82 -11R CL3 CL2 CL1 113.475 3.00 -11R CL3 CL2 HL21 108.552 1.50 -11R CL3 CL2 HL22 108.552 1.50 -11R CL1 CL2 HL21 108.784 1.50 -11R CL1 CL2 HL22 108.784 1.50 -11R HL21 CL2 HL22 107.600 1.65 -11R CL2 CL1 CAL 114.694 1.50 -11R CL2 CL1 HL11 108.003 1.50 -11R CL2 CL1 HL12 108.003 1.50 -11R CAL CL1 HL11 108.644 1.50 -11R CAL CL1 HL12 108.644 1.50 -11R HL11 CL1 HL12 108.061 1.50 -11R CL1 CAL CAK 117.022 2.95 -11R CL1 CAL CAM 121.854 1.50 -11R CAK CAL CAM 121.124 3.00 -11R CAL CAK CAJ 109.143 3.00 -11R CAL CAK CAB 111.218 3.00 -11R CAL CAK HAK 107.560 3.00 -11R CAJ CAK CAB 111.218 3.00 -11R CAJ CAK HAK 109.846 3.00 -11R CAB CAK HAK 108.125 2.86 -11R CAK CAJ CAI 121.406 1.50 -11R CAK CAJ HAJ 119.031 1.50 -11R CAI CAJ HAJ 119.563 2.54 -11R CAK CAB CAC 119.444 3.00 -11R CAK CAB NAA 123.177 3.00 -11R CAC CAB NAA 117.380 3.00 -11R CAB CAC CAH 120.401 3.00 -11R CAB CAC NAD 118.620 3.00 -11R CAH CAC NAD 120.979 2.97 -11R CAC CAH CAI 118.276 3.00 -11R CAC CAH CAG 119.643 3.00 -11R CAI CAH CAG 122.081 2.91 -11R CAJ CAI CAH 121.217 3.00 -11R CAJ CAI HAI 118.772 1.50 -11R CAH CAI HAI 120.011 2.06 -11R CAH CAG CAF 119.231 1.50 -11R CAH CAG HAG 119.816 3.00 -11R CAF CAG HAG 120.953 1.50 -11R CAG CAF CAE 119.904 3.00 -11R CAG CAF HAF 120.248 1.50 -11R CAE CAF HAF 119.848 1.50 -11R CAF CAE NAD 121.165 3.00 -11R CAF CAE HAE 119.334 1.50 -11R NAD CAE HAE 119.501 2.72 -11R CAC NAD CAE 119.078 3.00 -11R CAB NAA CAN 119.942 3.00 -11R NAA CAN CAM 113.561 3.00 -11R NAA CAN HAN 108.660 1.50 -11R NAA CAN HAN1 108.660 1.50 -11R CAM CAN HAN 109.080 1.50 -11R CAM CAN HAN1 109.080 1.50 -11R HAN CAN HAN1 107.808 3.00 -11R CAL CAM CAN 121.908 3.00 -11R CAL CAM HAM 118.234 1.50 -11R CAN CAM HAM 119.858 1.80 -11R CCK NCL CCG 111.133 2.52 -11R NCL CCK CCJ 109.396 1.50 -11R NCL CCK HCK 108.644 3.00 -11R NCL CCK HCK1 108.644 3.00 -11R CCJ CCK HCK 109.822 1.50 -11R CCJ CCK HCK1 109.822 1.50 -11R HCK CCK HCK1 108.110 1.50 -11R CCK CCJ CCI 110.905 3.00 -11R CCK CCJ HCJ 109.796 1.50 -11R CCK CCJ HCJ1 109.796 1.50 -11R CCI CCJ HCJ 109.138 2.11 -11R CCI CCJ HCJ1 109.138 2.11 -11R HCJ CCJ HCJ1 107.785 1.50 -11R CCJ CCI CCH 122.775 3.00 -11R CCJ CCI HCI 118.914 1.50 -11R CCH CCI HCI 118.311 3.00 -11R NCL CCG CCH 113.561 3.00 -11R NCL CCG CCF 109.378 3.00 -11R NCL CCG HCG 108.335 2.43 -11R CCH CCG CCF 111.831 3.00 -11R CCH CCG HCG 108.545 2.95 -11R CCF CCG HCG 108.654 1.87 -11R CCI CCH CCG 122.933 2.58 -11R CCI CCH HCH 118.761 3.00 -11R CCG CCH HCH 118.306 2.82 -11R CCG CCF CCE 112.583 3.00 -11R CCG CCF NCA 109.378 3.00 -11R CCG CCF HCF 109.196 1.50 -11R CCE CCF NCA 111.943 3.00 -11R CCE CCF HCF 108.939 1.69 -11R NCA CCF HCF 108.335 2.43 -11R CCF CCE CCD 111.291 3.00 -11R CCF CCE HCE 109.153 1.50 -11R CCF CCE HCE1 109.153 1.50 -11R CCD CCE HCE 109.626 1.50 -11R CCD CCE HCE1 109.626 1.50 -11R HCE CCE HCE1 108.240 1.50 -11R CCE CCD CCC 111.225 1.74 -11R CCE CCD HCD 109.323 1.50 -11R CCE CCD HCD1 109.323 1.50 -11R CCC CCD HCD 109.593 1.50 -11R CCC CCD HCD1 109.593 1.50 -11R HCD CCD HCD1 108.037 1.50 -11R CCD CCC CCB 110.773 2.04 -11R CCD CCC HCC 109.441 1.50 -11R CCD CCC HCC1 109.441 1.50 -11R CCB CCC HCC 108.527 1.50 -11R CCB CCC HCC1 108.527 1.50 -11R HCC CCC HCC1 107.996 1.76 -11R CCC CCB NCA 111.177 1.81 -11R CCC CCB HCB 109.642 1.50 -11R CCC CCB HCB1 109.642 1.50 -11R NCA CCB HCB 108.644 3.00 -11R NCA CCB HCB1 108.644 3.00 -11R HCB CCB HCB1 108.110 1.50 -11R CCF NCA CCB 111.133 2.52 -11R CBK NBL CBG 111.133 2.52 -11R NBL CBK CBJ 111.177 1.81 -11R NBL CBK HBK 108.644 3.00 -11R NBL CBK HBK1 108.644 3.00 -11R CBJ CBK HBK 109.642 1.50 -11R CBJ CBK HBK1 109.642 1.50 -11R HBK CBK HBK1 108.110 1.50 -11R CBK CBJ CBI 110.773 2.04 -11R CBK CBJ HBJ 108.527 1.50 -11R CBK CBJ HBJ1 108.527 1.50 -11R CBI CBJ HBJ 109.441 1.50 -11R CBI CBJ HBJ1 109.441 1.50 -11R HBJ CBJ HBJ1 107.996 1.76 -11R CBJ CBI CBH 111.225 1.74 -11R CBJ CBI HBI 109.593 1.50 -11R CBJ CBI HBI1 109.593 1.50 -11R CBH CBI HBI 109.323 1.50 -11R CBH CBI HBI1 109.323 1.50 -11R HBI CBI HBI1 108.037 1.50 -11R NBL CBG CBH 111.943 3.00 -11R NBL CBG CBF 109.378 3.00 -11R NBL CBG HBG 108.335 2.43 -11R CBH CBG CBF 112.583 3.00 -11R CBH CBG HBG 108.939 1.69 -11R CBF CBG HBG 109.106 1.60 -11R CBI CBH CBG 111.291 3.00 -11R CBI CBH HBH 109.626 1.50 -11R CBI CBH HBH1 109.626 1.50 -11R CBG CBH HBH 109.153 1.50 -11R CBG CBH HBH1 109.153 1.50 -11R HBH CBH HBH1 108.240 1.50 -11R CBG CBF CBE 112.583 3.00 -11R CBG CBF NBA 109.378 3.00 -11R CBG CBF HBF 109.106 1.60 -11R CBE CBF NBA 111.943 3.00 -11R CBE CBF HBF 108.939 1.69 -11R NBA CBF HBF 108.335 2.43 -11R CBF CBE CBD 111.291 3.00 -11R CBF CBE HBE 109.153 1.50 -11R CBF CBE HBE1 109.153 1.50 -11R CBD CBE HBE 109.626 1.50 -11R CBD CBE HBE1 109.626 1.50 -11R HBE CBE HBE1 108.240 1.50 -11R CBE CBD CBC 111.225 1.74 -11R CBE CBD HBD 109.323 1.50 -11R CBE CBD HBD1 109.323 1.50 -11R CBC CBD HBD 109.593 1.50 -11R CBC CBD HBD1 109.593 1.50 -11R HBD CBD HBD1 108.037 1.50 -11R CBD CBC CBB 110.773 2.04 -11R CBD CBC HBC 109.441 1.50 -11R CBD CBC HBC1 109.441 1.50 -11R CBB CBC HBC 108.527 1.50 -11R CBB CBC HBC1 108.527 1.50 -11R HBC CBC HBC1 107.996 1.76 -11R CBC CBB NBA 111.177 1.81 -11R CBC CBB HBB 109.642 1.50 -11R CBC CBB HBB1 109.642 1.50 -11R NBA CBB HBB 108.644 3.00 -11R NBA CBB HBB1 108.644 3.00 -11R HBB CBB HBB1 108.110 1.50 -11R CBF NBA CBB 111.133 2.52 -11R NCL RU NCA 90.003 2.689 -11R NCL RU NBL 90.003 2.689 -11R NCL RU NAD 90.003 2.689 -11R NCL RU NAA 180.0 3.121 -11R NCL RU NBA 90.003 2.689 -11R NCA RU NBL 90.003 2.689 -11R NCA RU NAD 90.003 2.689 -11R NCA RU NAA 90.003 2.689 -11R NCA RU NBA 180.0 3.121 -11R NBL RU NAD 180.0 3.121 -11R NBL RU NAA 90.003 2.689 -11R NBL RU NBA 90.003 2.689 -11R NAD RU NAA 90.003 2.689 -11R NAD RU NBA 90.003 2.689 -11R NAA RU NBA 90.003 2.689 +11R RU NAD CAC 120.4610 5.0 +11R RU NAD CAE 120.4610 5.0 +11R RU NAA CAB 120.0290 5.0 +11R RU NAA CAN 120.0290 5.0 +11R RU NCL CCK 109.47 5.0 +11R RU NCL CCG 109.47 5.0 +11R RU NCA CCF 109.47 5.0 +11R RU NCA CCB 109.47 5.0 +11R RU NBL CBK 109.47 5.0 +11R RU NBL CBG 109.47 5.0 +11R RU NBA CBF 109.47 5.0 +11R RU NBA CBB 109.47 5.0 +11R NNG CM2 HM23 109.603 1.50 +11R NNG CM2 HM22 109.603 1.50 +11R NNG CM2 HM21 109.603 1.50 +11R HM23 CM2 HM22 109.349 2.63 +11R HM23 CM2 HM21 109.349 2.63 +11R HM22 CM2 HM21 109.349 2.63 +11R CM2 NNG CM1 117.772 3.00 +11R CM2 NNG CNE 121.114 1.50 +11R CM1 NNG CNE 121.114 1.50 +11R NNG CM1 HM13 109.603 1.50 +11R NNG CM1 HM12 109.603 1.50 +11R NNG CM1 HM11 109.603 1.50 +11R HM13 CM1 HM12 109.349 2.63 +11R HM13 CM1 HM11 109.349 2.63 +11R HM12 CM1 HM11 109.349 2.63 +11R NNG CNE CNF 120.863 1.50 +11R NNG CNE CND 121.345 1.50 +11R CNF CNE CND 117.792 1.50 +11R CNE CNF CNA 120.025 1.50 +11R CNE CNF HNF 119.499 1.50 +11R CNA CNF HNF 120.476 1.50 +11R CNF CNA CNB 120.701 1.50 +11R CNF CNA OL5 118.898 3.00 +11R CNB CNA OL5 120.402 3.00 +11R CNA CNB CNC 119.561 1.50 +11R CNA CNB HNB 120.159 1.50 +11R CNC CNB HNB 120.280 1.50 +11R CNB CNC CND 121.431 1.50 +11R CNB CNC HNC 119.241 1.50 +11R CND CNC HNC 119.328 1.50 +11R CNE CND CNC 120.490 1.50 +11R CNE CND HND 119.529 1.50 +11R CNC CND HND 119.981 1.50 +11R CNA OL5 CX6 118.039 1.50 +11R OL5 CX6 CX5 108.096 3.00 +11R OL5 CX6 HX61 109.949 1.50 +11R OL5 CX6 HX62 109.949 1.50 +11R CX5 CX6 HX61 110.112 1.50 +11R CX5 CX6 HX62 110.112 1.50 +11R HX61 CX6 HX62 108.429 1.50 +11R CX6 CX5 CX4 113.160 3.00 +11R CX6 CX5 HX51 108.920 1.50 +11R CX6 CX5 HX52 108.920 1.50 +11R CX4 CX5 HX51 108.918 1.50 +11R CX4 CX5 HX52 108.918 1.50 +11R HX51 CX5 HX52 107.780 1.50 +11R CX5 CX4 CX3 113.373 3.00 +11R CX5 CX4 HX41 108.850 1.50 +11R CX5 CX4 HX42 108.850 1.50 +11R CX3 CX4 HX41 108.648 1.50 +11R CX3 CX4 HX42 108.648 1.50 +11R HX41 CX4 HX42 107.566 1.82 +11R CX4 CX3 CX2 114.444 3.00 +11R CX4 CX3 HX31 108.648 1.50 +11R CX4 CX3 HX32 108.648 1.50 +11R CX2 CX3 HX31 108.648 1.50 +11R CX2 CX3 HX32 108.648 1.50 +11R HX31 CX3 HX32 107.566 1.82 +11R CX3 CX2 CL6 114.444 3.00 +11R CX3 CX2 HX21 108.648 1.50 +11R CX3 CX2 HX22 108.648 1.50 +11R CL6 CX2 HX21 108.648 1.50 +11R CL6 CX2 HX22 108.648 1.50 +11R HX21 CX2 HX22 107.566 1.82 +11R CX2 CL6 CL5 114.444 3.00 +11R CX2 CL6 HL61 108.648 1.50 +11R CX2 CL6 HL62 108.648 1.50 +11R CL5 CL6 HL61 108.648 1.50 +11R CL5 CL6 HL62 108.648 1.50 +11R HL61 CL6 HL62 107.566 1.82 +11R CL6 CL5 CL4 114.444 3.00 +11R CL6 CL5 HL51 108.648 1.50 +11R CL6 CL5 HL52 108.648 1.50 +11R CL4 CL5 HL51 108.648 1.50 +11R CL4 CL5 HL52 108.648 1.50 +11R HL51 CL5 HL52 107.566 1.82 +11R CL5 CL4 CL3 114.444 3.00 +11R CL5 CL4 HL41 108.648 1.50 +11R CL5 CL4 HL42 108.648 1.50 +11R CL3 CL4 HL41 108.648 1.50 +11R CL3 CL4 HL42 108.648 1.50 +11R HL41 CL4 HL42 107.566 1.82 +11R CL4 CL3 CL2 115.267 3.00 +11R CL4 CL3 HL31 108.648 1.50 +11R CL4 CL3 HL32 108.648 1.50 +11R CL2 CL3 HL31 108.457 1.50 +11R CL2 CL3 HL32 108.457 1.50 +11R HL31 CL3 HL32 107.566 1.82 +11R CL3 CL2 CL1 113.475 3.00 +11R CL3 CL2 HL21 108.552 1.50 +11R CL3 CL2 HL22 108.552 1.50 +11R CL1 CL2 HL21 108.784 1.50 +11R CL1 CL2 HL22 108.784 1.50 +11R HL21 CL2 HL22 107.600 1.65 +11R CL2 CL1 CAL 114.694 1.50 +11R CL2 CL1 HL11 108.003 1.50 +11R CL2 CL1 HL12 108.003 1.50 +11R CAL CL1 HL11 108.644 1.50 +11R CAL CL1 HL12 108.644 1.50 +11R HL11 CL1 HL12 108.061 1.50 +11R CL1 CAL CAK 117.022 2.95 +11R CL1 CAL CAM 121.854 1.50 +11R CAK CAL CAM 121.124 3.00 +11R CAL CAK CAJ 109.143 3.00 +11R CAL CAK CAB 111.218 3.00 +11R CAL CAK HAK 107.560 3.00 +11R CAJ CAK CAB 111.218 3.00 +11R CAJ CAK HAK 109.846 3.00 +11R CAB CAK HAK 108.125 2.86 +11R CAK CAJ CAI 121.406 1.50 +11R CAK CAJ HAJ 119.031 1.50 +11R CAI CAJ HAJ 119.563 2.54 +11R CAK CAB CAC 119.444 3.00 +11R CAK CAB NAA 123.177 3.00 +11R CAC CAB NAA 117.380 3.00 +11R CAB CAC CAH 120.401 3.00 +11R CAB CAC NAD 118.620 3.00 +11R CAH CAC NAD 120.979 2.97 +11R CAC CAH CAI 118.276 3.00 +11R CAC CAH CAG 119.643 3.00 +11R CAI CAH CAG 122.081 2.91 +11R CAJ CAI CAH 121.217 3.00 +11R CAJ CAI HAI 118.772 1.50 +11R CAH CAI HAI 120.011 2.06 +11R CAH CAG CAF 119.231 1.50 +11R CAH CAG HAG 119.816 3.00 +11R CAF CAG HAG 120.953 1.50 +11R CAG CAF CAE 119.904 3.00 +11R CAG CAF HAF 120.248 1.50 +11R CAE CAF HAF 119.848 1.50 +11R CAF CAE NAD 121.165 3.00 +11R CAF CAE HAE 119.334 1.50 +11R NAD CAE HAE 119.501 2.72 +11R CAC NAD CAE 119.078 3.00 +11R CAB NAA CAN 119.942 3.00 +11R NAA CAN CAM 113.561 3.00 +11R NAA CAN HAN 108.660 1.50 +11R NAA CAN HAN1 108.660 1.50 +11R CAM CAN HAN 109.080 1.50 +11R CAM CAN HAN1 109.080 1.50 +11R HAN CAN HAN1 107.808 3.00 +11R CAL CAM CAN 121.908 3.00 +11R CAL CAM HAM 118.234 1.50 +11R CAN CAM HAM 119.858 1.80 +11R CCK NCL CCG 111.133 2.52 +11R NCL CCK CCJ 109.396 1.50 +11R NCL CCK HCK 108.644 3.00 +11R NCL CCK HCK1 108.644 3.00 +11R CCJ CCK HCK 109.822 1.50 +11R CCJ CCK HCK1 109.822 1.50 +11R HCK CCK HCK1 108.110 1.50 +11R CCK CCJ CCI 110.905 3.00 +11R CCK CCJ HCJ 109.796 1.50 +11R CCK CCJ HCJ1 109.796 1.50 +11R CCI CCJ HCJ 109.138 2.11 +11R CCI CCJ HCJ1 109.138 2.11 +11R HCJ CCJ HCJ1 107.785 1.50 +11R CCJ CCI CCH 122.775 3.00 +11R CCJ CCI HCI 118.914 1.50 +11R CCH CCI HCI 118.311 3.00 +11R NCL CCG CCH 113.561 3.00 +11R NCL CCG CCF 109.378 3.00 +11R NCL CCG HCG 108.335 2.43 +11R CCH CCG CCF 111.831 3.00 +11R CCH CCG HCG 108.545 2.95 +11R CCF CCG HCG 108.654 1.87 +11R CCI CCH CCG 122.933 2.58 +11R CCI CCH HCH 118.761 3.00 +11R CCG CCH HCH 118.306 2.82 +11R CCG CCF CCE 112.583 3.00 +11R CCG CCF NCA 109.378 3.00 +11R CCG CCF HCF 109.196 1.50 +11R CCE CCF NCA 111.943 3.00 +11R CCE CCF HCF 108.939 1.69 +11R NCA CCF HCF 108.335 2.43 +11R CCF CCE CCD 111.291 3.00 +11R CCF CCE HCE 109.153 1.50 +11R CCF CCE HCE1 109.153 1.50 +11R CCD CCE HCE 109.626 1.50 +11R CCD CCE HCE1 109.626 1.50 +11R HCE CCE HCE1 108.240 1.50 +11R CCE CCD CCC 111.225 1.74 +11R CCE CCD HCD 109.323 1.50 +11R CCE CCD HCD1 109.323 1.50 +11R CCC CCD HCD 109.593 1.50 +11R CCC CCD HCD1 109.593 1.50 +11R HCD CCD HCD1 108.037 1.50 +11R CCD CCC CCB 110.773 2.04 +11R CCD CCC HCC 109.441 1.50 +11R CCD CCC HCC1 109.441 1.50 +11R CCB CCC HCC 108.527 1.50 +11R CCB CCC HCC1 108.527 1.50 +11R HCC CCC HCC1 107.996 1.76 +11R CCC CCB NCA 111.177 1.81 +11R CCC CCB HCB 109.642 1.50 +11R CCC CCB HCB1 109.642 1.50 +11R NCA CCB HCB 108.644 3.00 +11R NCA CCB HCB1 108.644 3.00 +11R HCB CCB HCB1 108.110 1.50 +11R CCF NCA CCB 111.133 2.52 +11R CBK NBL CBG 111.133 2.52 +11R NBL CBK CBJ 111.177 1.81 +11R NBL CBK HBK 108.644 3.00 +11R NBL CBK HBK1 108.644 3.00 +11R CBJ CBK HBK 109.642 1.50 +11R CBJ CBK HBK1 109.642 1.50 +11R HBK CBK HBK1 108.110 1.50 +11R CBK CBJ CBI 110.773 2.04 +11R CBK CBJ HBJ 108.527 1.50 +11R CBK CBJ HBJ1 108.527 1.50 +11R CBI CBJ HBJ 109.441 1.50 +11R CBI CBJ HBJ1 109.441 1.50 +11R HBJ CBJ HBJ1 107.996 1.76 +11R CBJ CBI CBH 111.225 1.74 +11R CBJ CBI HBI 109.593 1.50 +11R CBJ CBI HBI1 109.593 1.50 +11R CBH CBI HBI 109.323 1.50 +11R CBH CBI HBI1 109.323 1.50 +11R HBI CBI HBI1 108.037 1.50 +11R NBL CBG CBH 111.943 3.00 +11R NBL CBG CBF 109.378 3.00 +11R NBL CBG HBG 108.335 2.43 +11R CBH CBG CBF 112.583 3.00 +11R CBH CBG HBG 108.939 1.69 +11R CBF CBG HBG 109.106 1.60 +11R CBI CBH CBG 111.291 3.00 +11R CBI CBH HBH 109.626 1.50 +11R CBI CBH HBH1 109.626 1.50 +11R CBG CBH HBH 109.153 1.50 +11R CBG CBH HBH1 109.153 1.50 +11R HBH CBH HBH1 108.240 1.50 +11R CBG CBF CBE 112.583 3.00 +11R CBG CBF NBA 109.378 3.00 +11R CBG CBF HBF 109.106 1.60 +11R CBE CBF NBA 111.943 3.00 +11R CBE CBF HBF 108.939 1.69 +11R NBA CBF HBF 108.335 2.43 +11R CBF CBE CBD 111.291 3.00 +11R CBF CBE HBE 109.153 1.50 +11R CBF CBE HBE1 109.153 1.50 +11R CBD CBE HBE 109.626 1.50 +11R CBD CBE HBE1 109.626 1.50 +11R HBE CBE HBE1 108.240 1.50 +11R CBE CBD CBC 111.225 1.74 +11R CBE CBD HBD 109.323 1.50 +11R CBE CBD HBD1 109.323 1.50 +11R CBC CBD HBD 109.593 1.50 +11R CBC CBD HBD1 109.593 1.50 +11R HBD CBD HBD1 108.037 1.50 +11R CBD CBC CBB 110.773 2.04 +11R CBD CBC HBC 109.441 1.50 +11R CBD CBC HBC1 109.441 1.50 +11R CBB CBC HBC 108.527 1.50 +11R CBB CBC HBC1 108.527 1.50 +11R HBC CBC HBC1 107.996 1.76 +11R CBC CBB NBA 111.177 1.81 +11R CBC CBB HBB 109.642 1.50 +11R CBC CBB HBB1 109.642 1.50 +11R NBA CBB HBB 108.644 3.00 +11R NBA CBB HBB1 108.644 3.00 +11R HBB CBB HBB1 108.110 1.50 +11R CBF NBA CBB 111.133 2.52 +11R NCL RU NCA 90.0 2.69 +11R NCL RU NBL 90.0 2.69 +11R NCL RU NAD 90.0 2.69 +11R NCL RU NAA 180.0 3.12 +11R NCL RU NBA 90.0 2.69 +11R NCA RU NBL 90.0 2.69 +11R NCA RU NAD 90.0 2.69 +11R NCA RU NAA 90.0 2.69 +11R NCA RU NBA 180.0 3.12 +11R NBL RU NAD 180.0 3.12 +11R NBL RU NAA 90.0 2.69 +11R NBL RU NBA 90.0 2.69 +11R NAD RU NAA 90.0 2.69 +11R NAD RU NBA 90.0 2.69 +11R NAA RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -747,86 +758,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -11R sp2_sp3_52 CM1 NNG CM2 HM23 0.000 20.0 6 -11R sp3_sp3_121 CX4 CX5 CX6 OL5 180.000 10.0 3 -11R sp3_sp3_130 CX3 CX4 CX5 CX6 180.000 10.0 3 -11R sp3_sp3_139 CX2 CX3 CX4 CX5 180.000 10.0 3 -11R sp3_sp3_148 CL6 CX2 CX3 CX4 180.000 10.0 3 -11R sp3_sp3_157 CL5 CL6 CX2 CX3 180.000 10.0 3 -11R sp3_sp3_166 CL4 CL5 CL6 CX2 180.000 10.0 3 -11R sp3_sp3_175 CL3 CL4 CL5 CL6 180.000 10.0 3 -11R sp3_sp3_184 CL2 CL3 CL4 CL5 180.000 10.0 3 -11R sp3_sp3_193 CL1 CL2 CL3 CL4 180.000 10.0 3 -11R sp3_sp3_202 CAL CL1 CL2 CL3 180.000 10.0 3 -11R sp2_sp3_58 CM2 NNG CM1 HM13 0.000 20.0 6 -11R sp2_sp2_57 CNF CNE NNG CM2 180.000 5.0 2 -11R sp2_sp2_60 CND CNE NNG CM1 180.000 5.0 2 -11R sp2_sp3_65 CAK CAL CL1 CL2 -90.000 20.0 6 -11R sp2_sp3_11 CL1 CAL CAK CAJ -60.000 20.0 6 -11R sp2_sp2_67 CAK CAL CAM CAN 0.000 5.0 1 -11R sp2_sp2_70 CL1 CAL CAM HAM 0.000 5.0 1 -11R sp2_sp3_2 CAI CAJ CAK CAL 120.000 20.0 6 -11R sp2_sp3_14 CAC CAB CAK CAL 120.000 20.0 6 -11R sp2_sp2_1 CAH CAI CAJ CAK 0.000 5.0 1 -11R sp2_sp2_4 HAI CAI CAJ HAJ 0.000 5.0 1 -11R sp2_sp2_13 CAK CAB CAC CAH 0.000 5.0 1 -11R sp2_sp2_16 NAA CAB CAC NAD 0.000 5.0 1 -11R sp2_sp2_17 CAK CAB NAA CAN 0.000 5.0 1 -11R sp2_sp2_9 CAB CAC CAH CAI 0.000 5.0 1 -11R sp2_sp2_12 NAD CAC CAH CAG 0.000 5.0 1 -11R sp2_sp2_71 CAH CAC NAD CAE 0.000 5.0 1 -11R sp2_sp2_5 CAC CAH CAI CAJ 0.000 5.0 1 -11R sp2_sp2_8 CAG CAH CAI HAI 0.000 5.0 1 -11R sp2_sp2_19 CAF CAG CAH CAC 0.000 5.0 1 -11R sp2_sp2_22 HAG CAG CAH CAI 0.000 5.0 1 -11R sp2_sp2_23 CAE CAF CAG CAH 0.000 5.0 1 -11R sp2_sp2_26 HAF CAF CAG HAG 0.000 5.0 1 -11R sp2_sp2_27 NAD CAE CAF CAG 0.000 5.0 1 -11R sp2_sp2_30 HAE CAE CAF HAF 0.000 5.0 1 -11R sp2_sp2_31 CAF CAE NAD CAC 0.000 5.0 1 -11R sp2_sp3_19 CAB NAA CAN CAM 0.000 20.0 6 -11R sp2_sp3_22 CAL CAM CAN NAA 0.000 20.0 6 -11R sp2_sp3_37 CCG NCL CCK CCJ 0.000 20.0 6 -11R sp2_sp3_70 CCK NCL CCG CCH 0.000 20.0 6 -11R sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 -11R sp2_sp3_40 CCH CCI CCJ CCK 0.000 20.0 6 -11R sp2_sp2_33 CCG CCH CCI CCJ 0.000 5.0 1 -11R sp2_sp2_36 HCH CCH CCI HCI 0.000 5.0 1 -11R sp2_sp3_46 CCI CCH CCG NCL 0.000 20.0 6 -11R sp3_sp3_211 CCE CCF CCG NCL 180.000 10.0 3 -11R const_37 CND CNE CNF CNA 0.000 0.0 1 -11R const_40 NNG CNE CNF HNF 0.000 0.0 1 -11R const_61 CNC CND CNE CNF 0.000 0.0 1 -11R const_64 HND CND CNE NNG 0.000 0.0 1 -11R sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 -11R sp2_sp3_74 CCB NCA CCF CCG 120.000 20.0 6 -11R sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 -11R sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 -11R sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 -11R sp2_sp3_34 CCF NCA CCB CCC 0.000 20.0 6 -11R sp2_sp3_31 CBG NBL CBK CBJ 0.000 20.0 6 -11R sp2_sp3_76 CBK NBL CBG CBH 0.000 20.0 6 -11R sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 -11R sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 -11R const_41 CNB CNA CNF CNE 0.000 0.0 1 -11R const_44 OL5 CNA CNF HNF 0.000 0.0 1 -11R sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 -11R sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 -11R sp3_sp3_220 CBE CBF CBG NBL 180.000 10.0 3 -11R sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 -11R sp2_sp3_80 CBB NBA CBF CBG 120.000 20.0 6 -11R sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 -11R sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 -11R sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 -11R sp2_sp3_28 CBF NBA CBB CBC 0.000 20.0 6 -11R const_45 CNF CNA CNB CNC 0.000 0.0 1 -11R const_48 OL5 CNA CNB HNB 0.000 0.0 1 -11R sp2_sp2_65 CNF CNA OL5 CX6 180.000 5.0 2 -11R const_49 CNA CNB CNC CND 0.000 0.0 1 -11R const_52 HNB CNB CNC HNC 0.000 0.0 1 -11R const_53 CNB CNC CND CNE 0.000 0.0 1 -11R const_56 HNC CNC CND HND 0.000 0.0 1 -11R sp3_sp3_118 CX5 CX6 OL5 CNA 180.000 20.0 3 +11R sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +11R sp3_sp3_1 CX4 CX5 CX6 OL5 180.000 10.0 3 +11R sp3_sp3_2 CX3 CX4 CX5 CX6 180.000 10.0 3 +11R sp3_sp3_3 CX2 CX3 CX4 CX5 180.000 10.0 3 +11R sp3_sp3_4 CL6 CX2 CX3 CX4 180.000 10.0 3 +11R sp3_sp3_5 CL5 CL6 CX2 CX3 180.000 10.0 3 +11R sp3_sp3_6 CL4 CL5 CL6 CX2 180.000 10.0 3 +11R sp3_sp3_7 CL3 CL4 CL5 CL6 180.000 10.0 3 +11R sp3_sp3_8 CL2 CL3 CL4 CL5 180.000 10.0 3 +11R sp3_sp3_9 CL1 CL2 CL3 CL4 180.000 10.0 3 +11R sp3_sp3_10 CAL CL1 CL2 CL3 180.000 10.0 3 +11R sp2_sp3_2 CM2 NNG CM1 HM13 0.000 20.0 6 +11R sp2_sp2_1 CNF CNE NNG CM2 180.000 5.0 2 +11R sp2_sp3_3 CAK CAL CL1 CL2 -90.000 20.0 6 +11R sp2_sp3_4 CL1 CAL CAK CAJ -60.000 20.0 6 +11R sp2_sp2_2 CL1 CAL CAM CAN 180.000 5.0 1 +11R sp2_sp3_5 CAI CAJ CAK CAL 120.000 20.0 6 +11R sp2_sp3_6 CAC CAB CAK CAL 120.000 20.0 6 +11R sp2_sp2_3 CAH CAI CAJ CAK 0.000 5.0 1 +11R sp2_sp2_4 CAK CAB CAC CAH 0.000 5.0 1 +11R sp2_sp2_5 CAK CAB NAA CAN 0.000 5.0 1 +11R sp2_sp2_6 CAB CAC CAH CAI 0.000 5.0 1 +11R sp2_sp2_7 CAB CAC NAD CAE 180.000 5.0 1 +11R sp2_sp2_8 CAC CAH CAI CAJ 0.000 5.0 1 +11R sp2_sp2_9 CAF CAG CAH CAC 0.000 5.0 1 +11R sp2_sp2_10 CAE CAF CAG CAH 0.000 5.0 1 +11R sp2_sp2_11 NAD CAE CAF CAG 0.000 5.0 1 +11R sp2_sp2_12 CAF CAE NAD CAC 0.000 5.0 1 +11R sp2_sp3_7 CAB NAA CAN CAM 0.000 20.0 6 +11R sp2_sp3_8 CAL CAM CAN NAA 0.000 20.0 6 +11R sp2_sp3_9 CCG NCL CCK CCJ 0.000 20.0 6 +11R sp2_sp3_10 CCK NCL CCG CCH 0.000 20.0 6 +11R sp3_sp3_11 CCI CCJ CCK NCL -60.000 10.0 3 +11R sp2_sp3_11 CCH CCI CCJ CCK 0.000 20.0 6 +11R sp2_sp2_13 CCG CCH CCI CCJ 0.000 5.0 1 +11R sp2_sp3_12 CCI CCH CCG NCL 0.000 20.0 6 +11R sp3_sp3_12 CCE CCF CCG NCL 180.000 10.0 3 +11R const_0 NNG CNE CNF CNA 180.000 0.0 1 +11R const_1 CNC CND CNE NNG 180.000 0.0 1 +11R sp3_sp3_13 CCD CCE CCF CCG 180.000 10.0 3 +11R sp2_sp3_13 CCB NCA CCF CCG 120.000 20.0 6 +11R sp3_sp3_14 CCC CCD CCE CCF -60.000 10.0 3 +11R sp3_sp3_15 CCB CCC CCD CCE 60.000 10.0 3 +11R sp3_sp3_16 NCA CCB CCC CCD -60.000 10.0 3 +11R sp2_sp3_14 CCF NCA CCB CCC 0.000 20.0 6 +11R sp2_sp3_15 CBG NBL CBK CBJ 0.000 20.0 6 +11R sp2_sp3_16 CBK NBL CBG CBH 0.000 20.0 6 +11R sp3_sp3_17 CBI CBJ CBK NBL -60.000 10.0 3 +11R sp3_sp3_18 CBH CBI CBJ CBK 60.000 10.0 3 +11R const_2 OL5 CNA CNF CNE 180.000 0.0 1 +11R sp3_sp3_19 CBG CBH CBI CBJ -60.000 10.0 3 +11R sp3_sp3_20 NBL CBG CBH CBI 60.000 10.0 3 +11R sp3_sp3_21 CBE CBF CBG NBL 180.000 10.0 3 +11R sp3_sp3_22 CBD CBE CBF CBG 180.000 10.0 3 +11R sp2_sp3_17 CBB NBA CBF CBG 120.000 20.0 6 +11R sp3_sp3_23 CBC CBD CBE CBF -60.000 10.0 3 +11R sp3_sp3_24 CBB CBC CBD CBE 60.000 10.0 3 +11R sp3_sp3_25 NBA CBB CBC CBD -60.000 10.0 3 +11R sp2_sp3_18 CBF NBA CBB CBC 0.000 20.0 6 +11R const_3 OL5 CNA CNB CNC 180.000 0.0 1 +11R sp2_sp2_14 CNF CNA OL5 CX6 180.000 5.0 2 +11R const_4 CNA CNB CNC CND 0.000 0.0 1 +11R const_5 CNB CNC CND CNE 0.000 0.0 1 +11R sp2_sp3_19 CX5 CX6 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -836,17 +831,25 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -11R chir_1 CAK CAB CAL CAJ negative +11R chir_1 CAK CAB CAL CAJ positive 11R chir_2 CCG NCL CCF CCH positive -11R chir_3 CCF NCA CCG CCE negative +11R chir_3 CCF NCA CCG CCE positive 11R chir_4 CBG NBL CBF CBH positive -11R chir_5 CBF NBA CBG CBE negative +11R chir_5 CBF NBA CBG CBE positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +11R plan-15 RU 0.060 +11R plan-15 NAD 0.060 +11R plan-15 CAC 0.060 +11R plan-15 CAE 0.060 +11R plan-16 RU 0.060 +11R plan-16 NAA 0.060 +11R plan-16 CAB 0.060 +11R plan-16 CAN 0.060 11R plan-1 CNA 0.020 11R plan-1 CNB 0.020 11R plan-1 CNC 0.020 @@ -971,14 +974,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -11R acedrg 289 "dictionary generator" -11R acedrg_database 12 "data source" -11R rdkit 2019.09.1 "Chemoinformatics tool" -11R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -11R servalcat 0.4.62 'optimization tool' +11R acedrg 311 'dictionary generator' +11R 'acedrg_database' 12 'data source' +11R rdkit 2019.09.1 'Chemoinformatics tool' +11R servalcat 0.4.93 'optimization tool' +11R metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/188.cif b/1/188.cif index 54a45831f8..15dd259c35 100644 --- a/1/188.cif +++ b/1/188.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 188 188 "PYOCHELIN FE(III)" NON-POLYMER 35 21 . data_comp_188 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,42 +20,42 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -188 FE3 FE3 FE FE 2.00 -8.098 12.551 69.607 -188 S1 S1 S S2 0 -10.238 16.316 70.885 -188 S2 S2 S S2 0 -12.424 12.569 68.109 -188 O1 O1 O OC -1 -6.664 14.025 69.639 -188 N1 N1 N NRD5 0 -9.426 13.990 70.417 -188 N2 N2 N N30 0 -10.107 11.755 69.157 -188 C1 C1 C CR6 0 -6.523 14.690 70.701 -188 C2 C2 C CR16 0 -5.210 14.873 71.213 -188 C3 C3 C CR16 0 -5.009 15.600 72.371 -188 C4 C4 C CR16 0 -6.079 16.155 73.037 -188 C5 C5 C CR16 0 -7.367 15.990 72.552 -188 C6 C6 C CR6 0 -7.619 15.270 71.382 -188 C12 C12 C CR5 0 -9.000 15.098 70.886 -188 C13 C13 C CH2 0 -11.481 15.230 70.176 -188 C14 C14 C CH1 0 -10.621 14.135 69.553 -188 C15 C15 C CH1 0 -11.195 12.726 69.449 -188 C16 C16 C CH2 0 -11.200 12.012 66.914 -188 C17 C17 C CH1 0 -10.090 11.303 67.741 -188 C18 C18 C CH3 0 -9.875 10.681 70.134 -188 C19 C19 C C 0 -8.706 11.620 67.154 -188 O20 O20 O O 0 -8.241 10.830 66.301 -188 O21 O21 O OC -1 -8.141 12.656 67.576 -188 H2 H2 H H 0 -4.478 14.494 70.758 -188 H3 H3 H H 0 -4.134 15.714 72.705 -188 H4 H4 H H 0 -5.936 16.650 73.827 -188 H5 H5 H H 0 -8.089 16.375 73.017 -188 H131 H131 H H 0 -12.014 15.699 69.497 -188 H132 H132 H H 0 -12.076 14.876 70.874 -188 H14 H14 H H 0 -10.325 14.421 68.655 -188 H15 H15 H H 0 -11.660 12.503 70.306 -188 H161 H161 H H 0 -10.851 12.778 66.418 -188 H162 H162 H H 0 -11.610 11.386 66.286 -188 H17 H17 H H 0 -10.253 10.330 67.688 -188 H181 H181 H H 0 -9.719 11.065 71.010 -188 H182 H182 H H 0 -9.096 10.163 69.878 -188 H183 H183 H H 0 -10.649 10.098 70.173 +188 FE3 FE3 FE FE 2.00 -7.928 12.499 69.914 +188 S1 S1 S S2 0 -10.392 16.166 71.153 +188 S2 S2 S S2 0 -12.272 11.980 68.610 +188 O1 O1 O OC -1 -6.539 13.881 69.909 +188 N1 N1 N NRD5 1 -9.232 14.043 70.219 +188 N2 N2 N N30 1 -9.825 11.484 69.444 +188 C1 C1 C CR6 0 -6.493 14.876 70.682 +188 C2 C2 C CR16 0 -5.187 15.310 71.043 +188 C3 C3 C CR16 0 -5.017 16.402 71.868 +188 C4 C4 C CR16 0 -6.110 17.087 72.338 +188 C5 C5 C CR16 0 -7.392 16.689 71.990 +188 C6 C6 C CR6 0 -7.630 15.591 71.145 +188 C12 C12 C CR5 0 -8.989 15.155 70.782 +188 C13 C13 C CH2 0 -11.475 14.799 70.671 +188 C14 C14 C CH1 0 -10.634 13.887 69.783 +188 C15 C15 C CH1 0 -10.955 12.389 69.807 +188 C16 C16 C CH2 0 -11.115 11.586 67.290 +188 C17 C17 C CH1 0 -9.778 11.189 67.985 +188 C18 C18 C CH3 0 -9.665 10.292 70.290 +188 C19 C19 C C 0 -8.582 11.929 67.364 +188 O20 O20 O O 0 -8.120 11.468 66.295 +188 O21 O21 O OC -1 -8.148 12.937 67.966 +188 H2 H2 H H 0 -4.439 14.840 70.720 +188 H3 H3 H H 0 -4.147 16.676 72.108 +188 H4 H4 H H 0 -5.990 17.833 72.903 +188 H5 H5 H H 0 -8.121 17.176 72.328 +188 H131 H131 H H 0 -12.244 15.131 70.183 +188 H132 H132 H H 0 -11.790 14.327 71.459 +188 H14 H14 H H 0 -10.700 14.201 68.849 +188 H15 H15 H H 0 -11.309 12.160 70.714 +188 H161 H161 H H 0 -11.004 12.361 66.706 +188 H162 H162 H H 0 -11.457 10.839 66.761 +188 H17 H17 H H 0 -9.664 10.220 67.836 +188 H181 H181 H H 0 -9.579 10.560 71.218 +188 H182 H182 H H 0 -8.864 9.808 70.033 +188 H183 H183 H H 0 -10.436 9.711 70.195 loop_ _chem_comp_tree.comp_id @@ -157,27 +156,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -188 O1 FE3 SING n 1.98 0.09 1.98 0.09 -188 N1 FE3 SING n 2.17 0.06 2.17 0.06 -188 N2 FE3 SING n 2.17 0.06 2.17 0.06 -188 O21 FE3 SING n 2.03 0.08 2.03 0.08 -188 S1 C12 SINGLE n 1.742 0.0152 1.742 0.0152 -188 S1 C13 SINGLE n 1.807 0.0186 1.807 0.0186 +188 O1 FE3 SINGLE n 1.98 0.09 1.98 0.09 +188 N1 FE3 SINGLE n 2.17 0.06 2.17 0.06 +188 N2 FE3 SINGLE n 2.17 0.06 2.17 0.06 +188 O21 FE3 SINGLE n 2.03 0.08 2.03 0.08 +188 S1 C12 SINGLE n 1.767 0.0100 1.767 0.0100 +188 S1 C13 SINGLE n 1.812 0.0100 1.812 0.0100 188 S2 C15 SINGLE n 1.830 0.0192 1.830 0.0192 188 S2 C16 SINGLE n 1.800 0.0100 1.800 0.0100 188 O1 C1 SINGLE n 1.255 0.0200 1.255 0.0200 -188 N1 C12 DOUBLE n 1.276 0.0100 1.276 0.0100 -188 N1 C14 SINGLE n 1.479 0.0100 1.479 0.0100 +188 N1 C12 DOUBLE n 1.267 0.0112 1.267 0.0112 +188 N1 C14 SINGLE n 1.475 0.0100 1.475 0.0100 188 N2 C15 SINGLE n 1.454 0.0200 1.454 0.0200 188 N2 C17 SINGLE n 1.470 0.0121 1.470 0.0121 188 N2 C18 SINGLE n 1.460 0.0100 1.460 0.0100 188 C1 C2 DOUBLE y 1.424 0.0147 1.424 0.0147 -188 C1 C6 SINGLE y 1.411 0.0200 1.411 0.0200 +188 C1 C6 SINGLE y 1.403 0.0200 1.403 0.0200 188 C2 C3 SINGLE y 1.382 0.0125 1.382 0.0125 188 C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 188 C4 C5 SINGLE y 1.385 0.0102 1.385 0.0102 -188 C5 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 -188 C6 C12 SINGLE n 1.475 0.0100 1.475 0.0100 +188 C5 C6 DOUBLE y 1.399 0.0110 1.399 0.0110 +188 C6 C12 SINGLE n 1.464 0.0100 1.464 0.0100 188 C13 C14 SINGLE n 1.520 0.0123 1.520 0.0123 188 C14 C15 SINGLE n 1.518 0.0129 1.518 0.0129 188 C16 C17 SINGLE n 1.546 0.0174 1.546 0.0174 @@ -188,8 +187,8 @@ _chem_comp_bond.value_dist_esd 188 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0172 188 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 188 C5 H5 SINGLE n 1.085 0.0150 0.942 0.0155 -188 C13 H131 SINGLE n 1.092 0.0100 0.982 0.0161 -188 C13 H132 SINGLE n 1.092 0.0100 0.982 0.0161 +188 C13 H131 SINGLE n 1.092 0.0100 0.970 0.0100 +188 C13 H132 SINGLE n 1.092 0.0100 0.970 0.0100 188 C14 H14 SINGLE n 1.092 0.0100 0.988 0.0162 188 C15 H15 SINGLE n 1.092 0.0100 0.997 0.0200 188 C16 H161 SINGLE n 1.092 0.0100 0.977 0.0101 @@ -206,80 +205,85 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -188 FE3 O1 C1 109.47 5.0 -188 FE3 O21 C19 109.47 5.0 -188 C12 S1 C13 109.471 3.00 -188 C15 S2 C16 93.435 2.35 -188 C12 N1 C14 108.995 3.00 -188 C15 N2 C17 108.354 3.00 -188 C15 N2 C18 114.914 3.00 -188 C17 N2 C18 112.627 1.50 -188 O1 C1 C2 119.378 2.94 -188 O1 C1 C6 120.799 3.00 -188 C2 C1 C6 119.823 1.50 -188 C1 C2 C3 120.377 1.50 -188 C1 C2 H2 119.396 1.50 -188 C3 C2 H2 120.226 1.50 -188 C2 C3 C4 120.124 1.50 -188 C2 C3 H3 119.743 1.50 -188 C4 C3 H3 120.133 1.50 -188 C3 C4 C5 119.736 1.50 -188 C3 C4 H4 120.218 1.50 -188 C5 C4 H4 120.046 1.50 -188 C4 C5 C6 121.002 1.50 -188 C4 C5 H5 119.757 1.50 -188 C6 C5 H5 119.241 1.50 -188 C1 C6 C5 118.937 2.74 -188 C1 C6 C12 120.575 2.10 -188 C5 C6 C12 120.488 2.73 -188 S1 C12 N1 116.781 3.00 -188 S1 C12 C6 121.058 3.00 -188 N1 C12 C6 122.161 1.50 -188 S1 C13 C14 106.697 3.00 -188 S1 C13 H131 109.952 1.60 -188 S1 C13 H132 109.952 1.60 -188 C14 C13 H131 110.505 1.50 -188 C14 C13 H132 110.505 1.50 -188 H131 C13 H132 108.541 1.50 -188 N1 C14 C13 105.179 3.00 -188 N1 C14 C15 108.813 3.00 -188 N1 C14 H14 108.892 1.50 -188 C13 C14 C15 114.334 3.00 -188 C13 C14 H14 110.448 1.99 -188 C15 C14 H14 110.510 3.00 -188 S2 C15 N2 106.148 2.71 -188 S2 C15 C14 110.693 3.00 -188 S2 C15 H15 108.102 1.85 -188 N2 C15 C14 110.595 3.00 -188 N2 C15 H15 110.724 1.73 -188 C14 C15 H15 110.010 2.80 -188 S2 C16 C17 104.868 1.50 -188 S2 C16 H161 110.191 2.28 -188 S2 C16 H162 110.191 2.28 -188 C17 C16 H161 110.968 3.00 -188 C17 C16 H162 110.968 3.00 -188 H161 C16 H162 109.235 2.19 -188 N2 C17 C16 103.019 3.00 -188 N2 C17 C19 111.233 3.00 -188 N2 C17 H17 109.516 1.50 -188 C16 C17 C19 112.316 3.00 -188 C16 C17 H17 109.842 3.00 -188 C19 C17 H17 109.588 1.50 -188 N2 C18 H181 109.529 1.50 -188 N2 C18 H182 109.529 1.50 -188 N2 C18 H183 109.529 1.50 -188 H181 C18 H182 109.447 1.93 -188 H181 C18 H183 109.447 1.93 -188 H182 C18 H183 109.447 1.93 -188 C17 C19 O20 117.202 3.00 -188 C17 C19 O21 117.202 3.00 -188 O20 C19 O21 125.597 1.52 -188 O1 FE3 N1 90.794 6.733 -188 O1 FE3 N2 165.556 7.794 -188 O1 FE3 O21 90.017 8.786 -188 N1 FE3 N2 84.802 9.087 -188 N1 FE3 O21 89.971 8.348 -188 N2 FE3 O21 89.971 8.348 +188 FE3 O1 C1 109.47 5.0 +188 FE3 N1 C12 125.5025 5.0 +188 FE3 N1 C14 125.5025 5.0 +188 FE3 N2 C15 109.47 5.0 +188 FE3 N2 C17 109.47 5.0 +188 FE3 N2 C18 109.47 5.0 +188 FE3 O21 C19 109.47 5.0 +188 C12 S1 C13 90.051 1.50 +188 C15 S2 C16 93.435 2.35 +188 C12 N1 C14 108.995 3.00 +188 C15 N2 C17 108.354 3.00 +188 C15 N2 C18 114.914 3.00 +188 C17 N2 C18 112.627 1.50 +188 O1 C1 C2 119.378 2.94 +188 O1 C1 C6 120.799 3.00 +188 C2 C1 C6 119.823 1.50 +188 C1 C2 C3 120.377 1.50 +188 C1 C2 H2 119.396 1.50 +188 C3 C2 H2 120.226 1.50 +188 C2 C3 C4 120.124 1.50 +188 C2 C3 H3 119.743 1.50 +188 C4 C3 H3 120.133 1.50 +188 C3 C4 C5 119.736 1.50 +188 C3 C4 H4 120.218 1.50 +188 C5 C4 H4 120.046 1.50 +188 C4 C5 C6 121.002 1.50 +188 C4 C5 H5 119.757 1.50 +188 C6 C5 H5 119.241 1.50 +188 C1 C6 C5 118.937 2.74 +188 C1 C6 C12 120.575 2.10 +188 C5 C6 C12 120.488 2.73 +188 S1 C12 N1 117.694 1.50 +188 S1 C12 C6 119.334 1.50 +188 N1 C12 C6 122.971 1.50 +188 S1 C13 C14 107.107 3.00 +188 S1 C13 H131 110.497 1.50 +188 S1 C13 H132 110.497 1.50 +188 C14 C13 H131 110.505 1.50 +188 C14 C13 H132 110.505 1.50 +188 H131 C13 H132 108.541 1.50 +188 N1 C14 C13 105.179 3.00 +188 N1 C14 C15 108.813 3.00 +188 N1 C14 H14 108.892 1.50 +188 C13 C14 C15 114.334 3.00 +188 C13 C14 H14 110.448 1.99 +188 C15 C14 H14 110.510 3.00 +188 S2 C15 N2 106.148 2.71 +188 S2 C15 C14 110.693 3.00 +188 S2 C15 H15 108.102 1.85 +188 N2 C15 C14 110.595 3.00 +188 N2 C15 H15 110.724 1.73 +188 C14 C15 H15 110.010 2.80 +188 S2 C16 C17 104.868 1.50 +188 S2 C16 H161 110.191 2.28 +188 S2 C16 H162 110.191 2.28 +188 C17 C16 H161 110.968 3.00 +188 C17 C16 H162 110.968 3.00 +188 H161 C16 H162 109.235 2.19 +188 N2 C17 C16 103.019 3.00 +188 N2 C17 C19 111.233 3.00 +188 N2 C17 H17 109.516 1.50 +188 C16 C17 C19 112.316 3.00 +188 C16 C17 H17 109.842 3.00 +188 C19 C17 H17 109.588 1.50 +188 N2 C18 H181 109.529 1.50 +188 N2 C18 H182 109.529 1.50 +188 N2 C18 H183 109.529 1.50 +188 H181 C18 H182 109.447 1.93 +188 H181 C18 H183 109.447 1.93 +188 H182 C18 H183 109.447 1.93 +188 C17 C19 O20 117.202 3.00 +188 C17 C19 O21 117.202 3.00 +188 O20 C19 O21 125.597 1.52 +188 O1 FE3 N1 90.79 6.73 +188 O1 FE3 N2 165.56 7.79 +188 O1 FE3 O21 90.02 8.79 +188 N1 FE3 N2 84.8 9.09 +188 N1 FE3 O21 89.97 8.35 +188 N2 FE3 O21 89.97 8.35 loop_ _chem_comp_tor.comp_id @@ -291,32 +295,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -188 sp3_sp3_34 C14 C13 S1 C12 180.000 10.0 3 -188 sp2_sp2_27 S1 C12 C6 C1 180.000 5.0 2 -188 sp2_sp2_30 N1 C12 C6 C5 180.000 5.0 2 -188 sp3_sp3_1 S1 C13 C14 N1 -60.000 10.0 3 -188 sp3_sp3_46 N1 C14 C15 S2 180.000 10.0 3 -188 sp3_sp3_26 S2 C16 C17 C19 60.000 10.0 3 -188 sp2_sp3_6 O20 C19 C17 N2 0.000 20.0 6 -188 sp3_sp3_10 N2 C15 S2 C16 60.000 10.0 3 -188 sp3_sp3_37 C17 C16 S2 C15 180.000 10.0 3 -188 sp2_sp2_1 S1 C12 N1 C14 0.000 5.0 1 -188 sp2_sp3_3 C12 N1 C14 C13 0.000 20.0 6 -188 sp3_sp3_14 S2 C15 N2 C18 60.000 10.0 3 -188 sp3_sp3_22 C19 C17 N2 C18 60.000 10.0 3 -188 sp3_sp3_41 H181 C18 N2 C15 -60.000 10.0 3 -188 const_23 C2 C1 C6 C5 0.000 0.0 1 -188 const_26 O1 C1 C6 C12 0.000 0.0 1 -188 const_sp2_sp2_3 C6 C1 C2 C3 0.000 0.0 1 -188 const_sp2_sp2_6 O1 C1 C2 H2 0.000 0.0 1 -188 const_sp2_sp2_7 C1 C2 C3 C4 0.000 0.0 1 -188 const_10 H2 C2 C3 H3 0.000 0.0 1 -188 const_11 C2 C3 C4 C5 0.000 0.0 1 -188 const_14 H3 C3 C4 H4 0.000 0.0 1 -188 const_15 C3 C4 C5 C6 0.000 0.0 1 -188 const_18 H4 C4 C5 H5 0.000 0.0 1 -188 const_19 C4 C5 C6 C1 0.000 0.0 1 -188 const_22 H5 C5 C6 C12 0.000 0.0 1 +188 sp2_sp2_1 N1 C12 S1 C13 0.000 5.0 1 +188 sp2_sp3_1 C14 C13 S1 C12 60.000 20.0 3 +188 sp2_sp2_2 S1 C12 C6 C1 180.000 5.0 2 +188 sp3_sp3_1 S1 C13 C14 N1 -60.000 10.0 3 +188 sp3_sp3_2 N1 C14 C15 S2 180.000 10.0 3 +188 sp3_sp3_3 S2 C16 C17 C19 60.000 10.0 3 +188 sp2_sp3_2 O20 C19 C17 N2 0.000 20.0 6 +188 sp3_sp3_4 N2 C15 S2 C16 60.000 10.0 3 +188 sp3_sp3_5 C17 C16 S2 C15 180.000 10.0 3 +188 sp2_sp2_3 S1 C12 N1 C14 0.000 5.0 1 +188 sp2_sp3_3 C12 N1 C14 C13 0.000 20.0 6 +188 sp3_sp3_6 S2 C15 N2 C18 60.000 10.0 3 +188 sp3_sp3_7 C19 C17 N2 C18 60.000 10.0 3 +188 sp3_sp3_8 H181 C18 N2 C15 -60.000 10.0 3 +188 const_0 O1 C1 C6 C5 180.000 0.0 1 +188 const_1 O1 C1 C2 C3 180.000 0.0 1 +188 const_2 C1 C2 C3 C4 0.000 0.0 1 +188 const_3 C2 C3 C4 C5 0.000 0.0 1 +188 const_4 C3 C4 C5 C6 0.000 0.0 1 +188 const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -326,16 +324,20 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -188 chir_1 C14 N1 C15 C13 negative -188 chir_2 C15 S2 N2 C14 negative -188 chir_3 C17 N2 C16 C19 negative -188 chir_4 N2 C15 C17 C18 both +188 chir_1 N2 C15 C17 C18 both +188 chir_2 C14 N1 C15 C13 negative +188 chir_3 C15 S2 N2 C14 negative +188 chir_4 C17 N2 C16 C19 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +188 plan-4 FE3 0.060 +188 plan-4 N1 0.060 +188 plan-4 C12 0.060 +188 plan-4 C14 0.060 188 plan-1 C1 0.020 188 plan-1 C12 0.020 188 plan-1 C2 0.020 @@ -384,14 +386,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -188 acedrg 289 "dictionary generator" -188 acedrg_database 12 "data source" -188 rdkit 2019.09.1 "Chemoinformatics tool" -188 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -188 servalcat 0.4.62 'optimization tool' +188 acedrg 311 'dictionary generator' +188 'acedrg_database' 12 'data source' +188 rdkit 2019.09.1 'Chemoinformatics tool' +188 servalcat 0.4.93 'optimization tool' +188 metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/1CL.cif b/1/1CL.cif index 61f5a52a56..4088b3f327 100644 --- a/1/1CL.cif +++ b/1/1CL.cif @@ -13,27 +13,28 @@ data_comp_1CL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1CL S1 S S -2.00 21.003 11.160 58.561 -1CL FE1 FE FE 0.00 19.554 10.109 59.957 -1CL FE2 FE FE 0.00 21.313 8.914 58.691 -1CL FE3 FE FE 0.00 19.047 7.930 58.890 -1CL FE4 FE FE 0.00 19.403 9.940 57.490 -1CL FE5 FE FE 0.00 21.060 11.761 54.581 -1CL FE6 FE FE 0.00 22.850 14.257 57.106 -1CL FE7 FE FE 0.00 23.587 12.470 55.711 -1CL FE8 FE FE 0.00 23.039 10.805 57.598 -1CL S2A S S -2.00 20.466 8.142 60.662 -1CL S2B S S -2.00 21.946 13.880 55.003 -1CL S3A S S -2.00 17.606 9.684 58.853 -1CL S3B S S -2.00 24.336 12.648 57.868 -1CL S4A S S -2.00 20.248 7.892 56.953 -1CL S4B S S -2.00 22.764 10.374 55.375 +1CL S1 S1 S S -2.00 20.991 11.153 58.563 +1CL FE1 FE1 FE FE 0.00 19.545 10.098 59.958 +1CL FE2 FE2 FE FE 0.00 21.306 8.908 58.691 +1CL FE3 FE3 FE FE 0.00 19.042 7.919 58.890 +1CL FE4 FE4 FE FE 0.00 19.393 9.929 57.491 +1CL FE5 FE5 FE FE 0.00 21.071 11.759 54.595 +1CL FE6 FE6 FE FE 0.00 22.771 14.381 57.132 +1CL FE7 FE7 FE FE 0.00 23.646 12.421 55.623 +1CL FE8 FE8 FE FE 0.00 23.030 10.839 57.591 +1CL S2A S2A S S -2.00 20.462 8.133 60.662 +1CL S2B S2B S S -2.00 22.007 13.860 54.999 +1CL S3A S3A S S -2.00 17.597 9.669 58.854 +1CL S3B S3B S S -2.00 24.267 12.731 57.797 +1CL S4A S4A S S -2.00 20.243 7.884 56.953 +1CL S4B S4B S S -2.00 22.752 10.341 55.383 loop_ _chem_comp_bond.comp_id @@ -59,8 +60,8 @@ _chem_comp_bond.value_dist_esd 1CL FE4 S4A SING 2.28 0.04 2.28 0.04 1CL FE5 S2B SING 2.33 0.05 2.33 0.05 1CL FE5 S4B SING 2.33 0.05 2.33 0.05 -1CL FE6 S2B SING 2.33 0.04 2.33 0.04 -1CL FE6 S3B SING 2.33 0.04 2.33 0.04 +1CL FE6 S2B SING 2.33 0.06 2.33 0.06 +1CL FE6 S3B SING 2.33 0.06 2.33 0.06 1CL FE7 S2B SING 2.27 0.04 2.27 0.04 1CL FE7 S3B SING 2.28 0.04 2.28 0.04 1CL FE7 S4B SING 2.28 0.04 2.28 0.04 @@ -72,11 +73,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -1CL acedrg 302 'dictionary generator' +1CL acedrg 311 'dictionary generator' 1CL 'acedrg_database' 12 'data source' 1CL rdkit 2019.09.1 'Chemoinformatics tool' -1CL servalcat 0.4.92 'optimization tool' -1CL metalCoord 0.1.51 'metal coordination analysis' +1CL metalCoord 0.1.63 'metal coordination analysis' +1CL servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -85,23 +86,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1CL S2A FE1 S1 109.495 7.609 -1CL S2A FE1 S3A 109.495 7.609 -1CL S1 FE1 S3A 109.495 7.609 -1CL S2A FE2 S1 109.495 7.609 -1CL S2A FE2 S4A 109.495 7.609 -1CL S1 FE2 S4A 109.495 7.609 -1CL S2A FE3 S3A 109.495 7.609 -1CL S2A FE3 S4A 109.495 7.609 -1CL S3A FE3 S4A 109.495 7.609 -1CL S1 FE4 S3A 109.495 7.609 -1CL S1 FE4 S4A 109.495 7.609 -1CL S3A FE4 S4A 109.495 7.609 -1CL S2B FE5 S4B 100.221 4.154 -1CL S3B FE6 S2B 119.999 5.0 -1CL S3B FE7 S2B 109.495 7.609 -1CL S3B FE7 S4B 109.495 7.609 -1CL S2B FE7 S4B 109.495 7.609 -1CL S1 FE8 S3B 109.495 7.609 -1CL S1 FE8 S4B 109.495 7.609 -1CL S3B FE8 S4B 109.495 7.609 +1CL S2A FE1 S1 109.5 7.61 +1CL S2A FE1 S3A 109.5 7.61 +1CL S1 FE1 S3A 109.5 7.61 +1CL S2A FE2 S1 109.5 7.61 +1CL S2A FE2 S4A 109.5 7.61 +1CL S1 FE2 S4A 109.5 7.61 +1CL S2A FE3 S3A 109.5 7.61 +1CL S2A FE3 S4A 109.5 7.61 +1CL S3A FE3 S4A 109.5 7.61 +1CL S1 FE4 S3A 109.5 7.61 +1CL S1 FE4 S4A 109.5 7.61 +1CL S3A FE4 S4A 109.5 7.61 +1CL S2B FE5 S4B 100.22 4.15 +1CL S3B FE6 S2B 109.47 5.0 +1CL S3B FE7 S2B 109.5 7.61 +1CL S3B FE7 S4B 109.5 7.61 +1CL S2B FE7 S4B 109.5 7.61 +1CL S1 FE8 S3B 109.5 7.61 +1CL S1 FE8 S4B 109.5 7.61 +1CL S3B FE8 S4B 109.5 7.61 diff --git a/1/1FH.cif b/1/1FH.cif index 74ae59617e..4949772556 100644 --- a/1/1FH.cif +++ b/1/1FH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 1FH 1FH 12-PHENYLHEME NON-POLYMER 84 48 . data_comp_1FH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,91 +20,91 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1FH FE FE FE FE 2.00 8.478 8.229 4.765 -1FH NA NA N NRD5 0 7.997 9.172 6.379 -1FH NB NB N NRD5 -1 6.672 8.064 4.084 -1FH NC NC N NRD5 0 9.120 7.457 3.119 -1FH ND ND N NRD5 -1 10.300 8.206 5.412 -1FH C1A C1A C CR5 0 8.785 9.958 7.166 -1FH CHA CHA C C1 0 10.157 9.966 7.030 -1FH C4D C4D C CR5 0 10.838 8.917 6.442 -1FH C1B C1B C CR5 0 5.654 8.055 4.998 -1FH CHB CHB C C1 0 5.680 8.718 6.223 -1FH C4A C4A C CR5 0 6.736 9.361 6.831 -1FH C1C C1C C CR5 0 8.455 7.337 1.933 -1FH CHC CHC C C 0 7.074 7.151 1.847 -1FH C4B C4B C CR5 0 6.223 7.302 2.993 -1FH C1D C1D C CR5 0 11.212 7.217 5.153 -1FH CHD CHD C C1 0 11.022 6.345 4.043 -1FH C4C C4C C CR5 0 10.260 6.735 2.973 -1FH C2A C2A C CR5 0 8.021 10.610 8.107 -1FH CAA CAA C CH2 0 8.533 11.557 9.163 -1FH C3A C3A C CR5 0 6.728 10.247 7.883 -1FH CMA CMA C CH3 0 5.529 10.744 8.650 -1FH CBA CBA C CH2 0 8.741 12.995 8.697 -1FH CGA CGA C C 0 9.528 13.861 9.676 -1FH O1A O1A O O 0 8.896 14.437 10.587 -1FH O2A O2A O OC -1 10.764 13.950 9.518 -1FH C2B C2B C CR5 0 4.622 7.244 4.561 -1FH CMB CMB C CH3 0 3.327 6.967 5.280 -1FH C3B C3B C CR5 0 4.943 6.817 3.263 -1FH CAB CAB C C1 0 4.021 5.884 2.569 -1FH CBB CBB C C2 0 3.448 5.939 1.396 -1FH C2C C2C C CH1 0 9.500 7.394 0.818 -1FH CMC CMC C CH3 0 9.706 8.822 0.326 -1FH C3C C3C C CH1 0 10.639 6.583 1.504 -1FH CAC CAC C C1 0 12.042 7.051 1.205 -1FH CBC CBC C C2 0 12.823 6.640 0.247 -1FH C2D C2D C CR5 0 12.275 7.303 6.012 -1FH CMD CMD C CH3 0 13.478 6.397 6.050 -1FH C3D C3D C CR5 0 12.018 8.340 6.855 -1FH CAD CAD C CH2 0 12.876 8.811 8.002 -1FH CBD CBD C CH2 0 13.809 9.971 7.668 -1FH CGD CGD C C 0 14.543 10.555 8.871 -1FH O1D O1D O OC -1 15.727 10.204 9.063 -1FH O2D O2D O O 0 13.924 11.355 9.605 -1FH CG CG C CR6 0 6.511 6.798 0.505 -1FH CD1 CD1 C CR16 0 5.997 7.781 -0.335 -1FH CD2 CD2 C CR16 0 6.528 5.482 0.049 -1FH CE1 CE1 C CR16 0 5.483 7.449 -1.577 -1FH CE2 CE2 C CR16 0 6.012 5.158 -1.194 -1FH CZ CZ C CR16 0 5.494 6.141 -2.005 -1FH HHA HHA H H 0 10.657 10.609 7.514 -1FH HHB HHB H H 0 4.865 8.753 6.702 -1FH HHD HHD H H 0 11.590 5.602 3.921 -1FH HAA1 HAA1 H H 0 9.389 11.217 9.507 -1FH HAA2 HAA2 H H 0 7.920 11.563 9.930 -1FH HMA1 HMA1 H H 0 5.725 10.753 9.600 -1FH HMA2 HMA2 H H 0 4.768 10.164 8.496 -1FH HMA3 HMA3 H H 0 5.308 11.644 8.359 -1FH HBA1 HBA1 H H 0 7.862 13.411 8.545 -1FH HBA2 HBA2 H H 0 9.218 12.983 7.835 -1FH HMB1 HMB1 H H 0 2.629 6.742 4.647 -1FH HMB2 HMB2 H H 0 3.045 7.754 5.774 -1FH HMB3 HMB3 H H 0 3.450 6.228 5.898 -1FH HAB HAB H H 0 3.638 5.212 3.111 -1FH HBB1 HBB1 H H 0 2.849 5.259 1.134 -1FH HBB2 HBB2 H H 0 3.654 6.638 0.800 -1FH H2C H2C H H 0 9.178 6.867 0.038 -1FH HMC1 HMC1 H H 0 10.310 8.826 -0.439 -1FH HMC2 HMC2 H H 0 10.090 9.364 1.040 -1FH HMC3 HMC3 H H 0 8.850 9.206 0.059 -1FH H3C H3C H H 0 10.548 5.633 1.239 -1FH HAC HAC H H 0 12.396 7.723 1.773 -1FH HBC1 HBC1 H H 0 13.693 7.013 0.155 -1FH HBC2 HBC2 H H 0 12.530 5.968 -0.361 -1FH HMD1 HMD1 H H 0 14.280 6.920 6.207 -1FH HMD2 HMD2 H H 0 13.570 5.930 5.204 -1FH HMD3 HMD3 H H 0 13.372 5.747 6.764 -1FH HAD1 HAD1 H H 0 13.415 8.064 8.342 -1FH HAD2 HAD2 H H 0 12.294 9.086 8.745 -1FH HBD1 HBD1 H H 0 13.284 10.688 7.243 -1FH HBD2 HBD2 H H 0 14.476 9.664 7.011 -1FH HD1 HD1 H H 0 5.981 8.678 -0.047 -1FH HD2 HD2 H H 0 6.877 4.802 0.600 -1FH HE1 HE1 H H 0 5.128 8.123 -2.133 -1FH HE2 HE2 H H 0 6.021 4.262 -1.487 -1FH HZ HZ H H 0 5.146 5.919 -2.854 +1FH FE FE FE FE 2.00 8.569 8.323 4.708 +1FH NA NA N NRD5 1 7.937 8.833 6.617 +1FH NB NB N NRD5 -1 6.656 7.607 4.158 +1FH NC NC N NRD5 1 9.268 7.447 3.002 +1FH ND ND N NRD5 -1 10.529 8.764 5.346 +1FH C1A C1A C CR5 0 8.640 9.485 7.584 +1FH CHA CHA C C1 0 10.007 9.744 7.499 +1FH C4D C4D C CR5 0 10.906 9.369 6.505 +1FH C1B C1B C CR5 0 5.598 7.650 5.012 +1FH CHB CHB C C1 0 5.646 8.144 6.325 +1FH C4A C4A C CR5 0 6.661 8.748 7.065 +1FH C1C C1C C CR5 0 8.537 6.851 2.008 +1FH CHC CHC C C 0 7.136 6.903 1.858 +1FH C4B C4B C CR5 0 6.194 7.106 2.943 +1FH C1D C1D C CR5 0 11.671 8.552 4.642 +1FH CHD CHD C C1 0 11.659 7.931 3.350 +1FH C4C C4C C CR5 0 10.597 7.404 2.619 +1FH C2A C2A C CR5 0 7.797 9.819 8.625 +1FH CAA CAA C CH2 0 8.188 10.557 9.882 +1FH C3A C3A C CR5 0 6.554 9.361 8.295 +1FH CMA CMA C CH3 0 5.306 9.517 9.129 +1FH CBA CBA C CH2 0 8.188 12.081 9.772 +1FH CGA CGA C C 0 9.396 12.779 10.393 +1FH O1A O1A O O 0 9.359 13.039 11.614 +1FH O2A O2A O OC -1 10.361 13.053 9.649 +1FH C2B C2B C CR5 0 4.464 7.153 4.389 +1FH CMB CMB C CH3 0 3.090 7.033 4.998 +1FH C3B C3B C CR5 0 4.857 6.734 3.095 +1FH CAB CAB C C1 0 3.911 6.195 2.087 +1FH CBB CBB C C2 0 2.887 5.369 2.156 +1FH C2C C2C C CH1 0 9.442 5.924 1.195 +1FH CMC CMC C CH3 0 9.353 4.495 1.723 +1FH C3C C3C C CH1 0 10.748 6.764 1.233 +1FH CAC CAC C C1 0 12.004 5.982 0.916 +1FH CBC CBC C C2 0 12.762 5.238 1.681 +1FH C2D C2D C CR5 0 12.755 8.999 5.359 +1FH CMD CMD C CH3 0 14.203 8.940 4.944 +1FH C3D C3D C CR5 0 12.280 9.504 6.534 +1FH CAD CAD C CH2 0 13.092 10.112 7.649 +1FH CBD CBD C CH2 0 13.217 11.631 7.576 +1FH CGD CGD C C 0 13.972 12.262 8.743 +1FH O1D O1D O OC -1 15.170 12.568 8.570 +1FH O2D O2D O O 0 13.352 12.439 9.814 +1FH CG CG C CR6 0 6.710 7.139 0.435 +1FH CD1 CD1 C CR16 0 7.168 8.256 -0.264 +1FH CD2 CD2 C CR16 0 6.111 6.126 -0.312 +1FH CE1 CE1 C CR16 0 6.834 8.450 -1.594 +1FH CE2 CE2 C CR16 0 5.786 6.319 -1.645 +1FH CZ CZ C CR16 0 6.156 7.475 -2.287 +1FH HHA HHA H H 0 10.370 10.270 8.196 +1FH HHB HHB H H 0 4.857 8.002 6.824 +1FH HHD HHD H H 0 12.502 7.906 2.929 +1FH HAA1 HAA1 H H 0 9.084 10.263 10.159 +1FH HAA2 HAA2 H H 0 7.593 10.300 10.618 +1FH HMA1 HMA1 H H 0 5.521 9.443 10.071 +1FH HMA2 HMA2 H H 0 4.666 8.823 8.907 +1FH HMA3 HMA3 H H 0 4.908 10.386 8.958 +1FH HBA1 HBA1 H H 0 7.375 12.427 10.207 +1FH HBA2 HBA2 H H 0 8.141 12.333 8.821 +1FH HMB1 HMB1 H H 0 2.412 7.156 4.317 +1FH HMB2 HMB2 H H 0 2.961 7.713 5.677 +1FH HMB3 HMB3 H H 0 2.988 6.155 5.400 +1FH HAB HAB H H 0 3.995 6.573 1.227 +1FH HBB1 HBB1 H H 0 2.377 5.189 1.383 +1FH HBB2 HBB2 H H 0 2.685 4.929 2.964 +1FH H2C H2C H H 0 9.123 5.897 0.253 +1FH HMC1 HMC1 H H 0 9.882 3.900 1.159 +1FH HMC2 HMC2 H H 0 8.424 4.199 1.716 +1FH HMC3 HMC3 H H 0 9.694 4.458 2.635 +1FH H3C H3C H H 0 10.647 7.474 0.550 +1FH HAC HAC H H 0 12.288 6.042 0.013 +1FH HBC1 HBC1 H H 0 13.530 4.809 1.318 +1FH HBC2 HBC2 H H 0 12.549 5.123 2.602 +1FH HMD1 HMD1 H H 0 14.682 9.709 5.292 +1FH HMD2 HMD2 H H 0 14.273 8.945 3.977 +1FH HMD3 HMD3 H H 0 14.607 8.128 5.291 +1FH HAD1 HAD1 H H 0 13.994 9.723 7.655 +1FH HAD2 HAD2 H H 0 12.687 9.874 8.512 +1FH HBD1 HBD1 H H 0 12.314 12.022 7.540 +1FH HBD2 HBD2 H H 0 13.677 11.872 6.739 +1FH HD1 HD1 H H 0 7.608 8.944 0.204 +1FH HD2 HD2 H H 0 5.838 5.335 0.118 +1FH HE1 HE1 H H 0 7.090 9.245 -2.031 +1FH HE2 HE2 H H 0 5.321 5.647 -2.116 +1FH HZ HZ H H 0 5.946 7.600 -3.199 loop_ _chem_comp_tree.comp_id @@ -307,10 +306,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1FH FE NA SING n 1.92 0.01 1.92 0.01 -1FH FE NB SING n 1.92 0.01 1.92 0.01 -1FH FE NC SING n 1.92 0.01 1.92 0.01 -1FH FE ND SING n 1.92 0.01 1.92 0.01 +1FH FE NA SINGLE n 1.9 0.06 1.9 0.06 +1FH FE NB SINGLE n 1.9 0.06 1.9 0.06 +1FH FE NC SINGLE n 1.9 0.06 1.9 0.06 +1FH FE ND SINGLE n 1.9 0.06 1.9 0.06 1FH NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 1FH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 1FH NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 @@ -408,166 +407,174 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -1FH C1A NA C4A 105.249 3.00 -1FH C1B NB C4B 106.536 1.50 -1FH C1C NC C4C 108.295 1.50 -1FH C4D ND C1D 105.249 3.00 -1FH NA C1A CHA 122.751 3.00 -1FH NA C1A C2A 108.743 1.50 -1FH CHA C1A C2A 128.506 3.00 -1FH C1A CHA C4D 124.237 3.00 -1FH C1A CHA HHA 117.882 3.00 -1FH C4D CHA HHA 117.882 3.00 -1FH ND C4D CHA 122.751 3.00 -1FH ND C4D C3D 108.743 1.50 -1FH CHA C4D C3D 128.506 3.00 -1FH NB C1B CHB 122.475 3.00 -1FH NB C1B C2B 109.295 1.50 -1FH CHB C1B C2B 128.230 3.00 -1FH C1B CHB C4A 124.237 3.00 -1FH C1B CHB HHB 117.882 3.00 -1FH C4A CHB HHB 117.882 3.00 -1FH NA C4A CHB 122.751 3.00 -1FH NA C4A C3A 108.743 1.50 -1FH CHB C4A C3A 128.506 3.00 -1FH NC C1C CHC 123.906 1.50 -1FH NC C1C C2C 111.932 2.95 -1FH CHC C1C C2C 124.161 3.00 -1FH C1C CHC C4B 124.667 3.00 -1FH C1C CHC CG 118.678 3.00 -1FH C4B CHC CG 116.655 3.00 -1FH NB C4B CHC 123.105 3.00 -1FH NB C4B C3B 108.613 1.50 -1FH CHC C4B C3B 128.283 3.00 -1FH ND C1D CHD 122.751 3.00 -1FH ND C1D C2D 108.743 1.50 -1FH CHD C1D C2D 128.506 3.00 -1FH C1D CHD C4C 126.280 3.00 -1FH C1D CHD HHD 116.999 3.00 -1FH C4C CHD HHD 116.721 1.50 -1FH NC C4C CHD 123.989 3.00 -1FH NC C4C C3C 111.891 2.95 -1FH CHD C4C C3C 124.120 3.00 -1FH C1A C2A CAA 125.377 3.00 -1FH C1A C2A C3A 108.632 3.00 -1FH CAA C2A C3A 125.990 1.50 -1FH C2A CAA CBA 113.932 3.00 -1FH C2A CAA HAA1 109.001 1.50 -1FH C2A CAA HAA2 109.001 1.50 -1FH CBA CAA HAA1 108.631 1.50 -1FH CBA CAA HAA2 108.631 1.50 -1FH HAA1 CAA HAA2 107.419 2.31 -1FH C4A C3A C2A 108.632 3.00 -1FH C4A C3A CMA 126.624 1.50 -1FH C2A C3A CMA 124.744 3.00 -1FH C3A CMA HMA1 109.572 1.50 -1FH C3A CMA HMA2 109.572 1.50 -1FH C3A CMA HMA3 109.572 1.50 -1FH HMA1 CMA HMA2 109.322 1.87 -1FH HMA1 CMA HMA3 109.322 1.87 -1FH HMA2 CMA HMA3 109.322 1.87 -1FH CAA CBA CGA 114.716 3.00 -1FH CAA CBA HBA1 108.790 1.50 -1FH CAA CBA HBA2 108.790 1.50 -1FH CGA CBA HBA1 108.586 1.50 -1FH CGA CBA HBA2 108.586 1.50 -1FH HBA1 CBA HBA2 107.505 1.50 -1FH CBA CGA O1A 117.968 3.00 -1FH CBA CGA O2A 117.968 3.00 -1FH O1A CGA O2A 124.063 1.82 -1FH C1B C2B CMB 126.775 1.50 -1FH C1B C2B C3B 108.190 3.00 -1FH CMB C2B C3B 125.034 3.00 -1FH C2B CMB HMB1 109.572 1.50 -1FH C2B CMB HMB2 109.572 1.50 -1FH C2B CMB HMB3 109.572 1.50 -1FH HMB1 CMB HMB2 109.322 1.87 -1FH HMB1 CMB HMB3 109.322 1.87 -1FH HMB2 CMB HMB3 109.322 1.87 -1FH C4B C3B C2B 107.366 3.00 -1FH C4B C3B CAB 127.221 3.00 -1FH C2B C3B CAB 125.413 3.00 -1FH C3B CAB CBB 127.109 3.00 -1FH C3B CAB HAB 116.019 1.61 -1FH CBB CAB HAB 116.872 2.59 -1FH CAB CBB HBB1 119.970 1.50 -1FH CAB CBB HBB2 119.970 1.50 -1FH HBB1 CBB HBB2 120.061 1.50 -1FH C1C C2C CMC 111.549 3.00 -1FH C1C C2C C3C 103.889 3.00 -1FH C1C C2C H2C 108.563 1.50 -1FH CMC C2C C3C 113.530 3.00 -1FH CMC C2C H2C 106.927 3.00 -1FH C3C C2C H2C 108.266 1.50 -1FH C2C CMC HMC1 109.886 1.50 -1FH C2C CMC HMC2 109.886 1.50 -1FH C2C CMC HMC3 109.886 1.50 -1FH HMC1 CMC HMC2 109.374 2.18 -1FH HMC1 CMC HMC3 109.374 2.18 -1FH HMC2 CMC HMC3 109.374 2.18 -1FH C4C C3C C2C 103.889 3.00 -1FH C4C C3C CAC 110.222 2.67 -1FH C4C C3C H3C 109.201 1.50 -1FH C2C C3C CAC 112.109 2.35 -1FH C2C C3C H3C 108.093 2.02 -1FH CAC C3C H3C 109.134 1.50 -1FH C3C CAC CBC 125.641 2.71 -1FH C3C CAC HAC 117.486 3.00 -1FH CBC CAC HAC 116.873 2.52 -1FH CAC CBC HBC1 120.079 1.91 -1FH CAC CBC HBC2 120.089 1.91 -1FH HBC1 CBC HBC2 119.852 1.50 -1FH C1D C2D CMD 126.624 1.50 -1FH C1D C2D C3D 108.632 3.00 -1FH CMD C2D C3D 124.744 3.00 -1FH C2D CMD HMD1 109.572 1.50 -1FH C2D CMD HMD2 109.572 1.50 -1FH C2D CMD HMD3 109.572 1.50 -1FH HMD1 CMD HMD2 109.322 1.87 -1FH HMD1 CMD HMD3 109.322 1.87 -1FH HMD2 CMD HMD3 109.322 1.87 -1FH C4D C3D C2D 108.632 3.00 -1FH C4D C3D CAD 125.377 3.00 -1FH C2D C3D CAD 125.990 1.50 -1FH C3D CAD CBD 113.932 3.00 -1FH C3D CAD HAD1 109.001 1.50 -1FH C3D CAD HAD2 109.001 1.50 -1FH CBD CAD HAD1 108.631 1.50 -1FH CBD CAD HAD2 108.631 1.50 -1FH HAD1 CAD HAD2 107.419 2.31 -1FH CAD CBD CGD 114.716 3.00 -1FH CAD CBD HBD1 108.790 1.50 -1FH CAD CBD HBD2 108.790 1.50 -1FH CGD CBD HBD1 108.586 1.50 -1FH CGD CBD HBD2 108.586 1.50 -1FH HBD1 CBD HBD2 107.505 1.50 -1FH CBD CGD O1D 117.968 3.00 -1FH CBD CGD O2D 117.968 3.00 -1FH O1D CGD O2D 124.063 1.82 -1FH CHC CG CD1 120.789 1.50 -1FH CHC CG CD2 120.779 1.50 -1FH CD1 CG CD2 118.423 1.50 -1FH CG CD1 CE1 120.632 1.50 -1FH CG CD1 HD1 119.687 1.50 -1FH CE1 CD1 HD1 119.681 1.50 -1FH CG CD2 CE2 120.632 1.50 -1FH CG CD2 HD2 119.687 1.50 -1FH CE2 CD2 HD2 119.681 1.50 -1FH CD1 CE1 CZ 120.207 1.50 -1FH CD1 CE1 HE1 119.841 1.50 -1FH CZ CE1 HE1 119.952 1.50 -1FH CD2 CE2 CZ 120.207 1.50 -1FH CD2 CE2 HE2 119.841 1.50 -1FH CZ CE2 HE2 119.952 1.50 -1FH CE1 CZ CE2 119.899 1.50 -1FH CE1 CZ HZ 120.050 1.50 -1FH CE2 CZ HZ 120.050 1.50 -1FH NB FE NC 90.0 5.0 -1FH NB FE NA 90.0 5.0 -1FH NB FE ND 180.0 5.0 -1FH NC FE NA 180.0 5.0 -1FH NC FE ND 90.0 5.0 -1FH NA FE ND 90.0 5.0 +1FH FE NA C1A 127.3755 5.0 +1FH FE NA C4A 127.3755 5.0 +1FH FE NB C1B 126.7320 5.0 +1FH FE NB C4B 126.7320 5.0 +1FH FE NC C1C 125.8525 5.0 +1FH FE NC C4C 125.8525 5.0 +1FH FE ND C4D 127.3755 5.0 +1FH FE ND C1D 127.3755 5.0 +1FH C1A NA C4A 105.249 3.00 +1FH C1B NB C4B 106.536 1.50 +1FH C1C NC C4C 108.295 1.50 +1FH C4D ND C1D 105.249 3.00 +1FH NA C1A CHA 122.751 3.00 +1FH NA C1A C2A 108.743 1.50 +1FH CHA C1A C2A 128.506 3.00 +1FH C1A CHA C4D 124.237 3.00 +1FH C1A CHA HHA 117.882 3.00 +1FH C4D CHA HHA 117.882 3.00 +1FH ND C4D CHA 122.751 3.00 +1FH ND C4D C3D 108.743 1.50 +1FH CHA C4D C3D 128.506 3.00 +1FH NB C1B CHB 122.475 3.00 +1FH NB C1B C2B 109.295 1.50 +1FH CHB C1B C2B 128.230 3.00 +1FH C1B CHB C4A 124.237 3.00 +1FH C1B CHB HHB 117.882 3.00 +1FH C4A CHB HHB 117.882 3.00 +1FH NA C4A CHB 122.751 3.00 +1FH NA C4A C3A 108.743 1.50 +1FH CHB C4A C3A 128.506 3.00 +1FH NC C1C CHC 123.906 1.50 +1FH NC C1C C2C 111.932 2.95 +1FH CHC C1C C2C 124.161 3.00 +1FH C1C CHC C4B 124.667 3.00 +1FH C1C CHC CG 118.678 3.00 +1FH C4B CHC CG 116.655 3.00 +1FH NB C4B CHC 123.105 3.00 +1FH NB C4B C3B 108.613 1.50 +1FH CHC C4B C3B 128.283 3.00 +1FH ND C1D CHD 122.751 3.00 +1FH ND C1D C2D 108.743 1.50 +1FH CHD C1D C2D 128.506 3.00 +1FH C1D CHD C4C 126.280 3.00 +1FH C1D CHD HHD 116.999 3.00 +1FH C4C CHD HHD 116.721 1.50 +1FH NC C4C CHD 123.989 3.00 +1FH NC C4C C3C 111.891 2.95 +1FH CHD C4C C3C 124.120 3.00 +1FH C1A C2A CAA 125.377 3.00 +1FH C1A C2A C3A 108.632 3.00 +1FH CAA C2A C3A 125.990 1.50 +1FH C2A CAA CBA 113.932 3.00 +1FH C2A CAA HAA1 109.001 1.50 +1FH C2A CAA HAA2 109.001 1.50 +1FH CBA CAA HAA1 108.631 1.50 +1FH CBA CAA HAA2 108.631 1.50 +1FH HAA1 CAA HAA2 107.419 2.31 +1FH C4A C3A C2A 108.632 3.00 +1FH C4A C3A CMA 126.624 1.50 +1FH C2A C3A CMA 124.744 3.00 +1FH C3A CMA HMA1 109.572 1.50 +1FH C3A CMA HMA2 109.572 1.50 +1FH C3A CMA HMA3 109.572 1.50 +1FH HMA1 CMA HMA2 109.322 1.87 +1FH HMA1 CMA HMA3 109.322 1.87 +1FH HMA2 CMA HMA3 109.322 1.87 +1FH CAA CBA CGA 114.716 3.00 +1FH CAA CBA HBA1 108.790 1.50 +1FH CAA CBA HBA2 108.790 1.50 +1FH CGA CBA HBA1 108.586 1.50 +1FH CGA CBA HBA2 108.586 1.50 +1FH HBA1 CBA HBA2 107.505 1.50 +1FH CBA CGA O1A 117.968 3.00 +1FH CBA CGA O2A 117.968 3.00 +1FH O1A CGA O2A 124.063 1.82 +1FH C1B C2B CMB 126.775 1.50 +1FH C1B C2B C3B 108.190 3.00 +1FH CMB C2B C3B 125.034 3.00 +1FH C2B CMB HMB1 109.572 1.50 +1FH C2B CMB HMB2 109.572 1.50 +1FH C2B CMB HMB3 109.572 1.50 +1FH HMB1 CMB HMB2 109.322 1.87 +1FH HMB1 CMB HMB3 109.322 1.87 +1FH HMB2 CMB HMB3 109.322 1.87 +1FH C4B C3B C2B 107.366 3.00 +1FH C4B C3B CAB 127.221 3.00 +1FH C2B C3B CAB 125.413 3.00 +1FH C3B CAB CBB 127.109 3.00 +1FH C3B CAB HAB 116.019 1.61 +1FH CBB CAB HAB 116.872 2.59 +1FH CAB CBB HBB1 119.970 1.50 +1FH CAB CBB HBB2 119.970 1.50 +1FH HBB1 CBB HBB2 120.061 1.50 +1FH C1C C2C CMC 111.549 3.00 +1FH C1C C2C C3C 103.889 3.00 +1FH C1C C2C H2C 108.563 1.50 +1FH CMC C2C C3C 113.530 3.00 +1FH CMC C2C H2C 106.927 3.00 +1FH C3C C2C H2C 108.266 1.50 +1FH C2C CMC HMC1 109.886 1.50 +1FH C2C CMC HMC2 109.886 1.50 +1FH C2C CMC HMC3 109.886 1.50 +1FH HMC1 CMC HMC2 109.374 2.18 +1FH HMC1 CMC HMC3 109.374 2.18 +1FH HMC2 CMC HMC3 109.374 2.18 +1FH C4C C3C C2C 103.889 3.00 +1FH C4C C3C CAC 110.222 2.67 +1FH C4C C3C H3C 109.201 1.50 +1FH C2C C3C CAC 112.109 2.35 +1FH C2C C3C H3C 108.093 2.02 +1FH CAC C3C H3C 109.134 1.50 +1FH C3C CAC CBC 125.641 2.71 +1FH C3C CAC HAC 117.486 3.00 +1FH CBC CAC HAC 116.873 2.52 +1FH CAC CBC HBC1 120.079 1.91 +1FH CAC CBC HBC2 120.089 1.91 +1FH HBC1 CBC HBC2 119.852 1.50 +1FH C1D C2D CMD 126.624 1.50 +1FH C1D C2D C3D 108.632 3.00 +1FH CMD C2D C3D 124.744 3.00 +1FH C2D CMD HMD1 109.572 1.50 +1FH C2D CMD HMD2 109.572 1.50 +1FH C2D CMD HMD3 109.572 1.50 +1FH HMD1 CMD HMD2 109.322 1.87 +1FH HMD1 CMD HMD3 109.322 1.87 +1FH HMD2 CMD HMD3 109.322 1.87 +1FH C4D C3D C2D 108.632 3.00 +1FH C4D C3D CAD 125.377 3.00 +1FH C2D C3D CAD 125.990 1.50 +1FH C3D CAD CBD 113.932 3.00 +1FH C3D CAD HAD1 109.001 1.50 +1FH C3D CAD HAD2 109.001 1.50 +1FH CBD CAD HAD1 108.631 1.50 +1FH CBD CAD HAD2 108.631 1.50 +1FH HAD1 CAD HAD2 107.419 2.31 +1FH CAD CBD CGD 114.716 3.00 +1FH CAD CBD HBD1 108.790 1.50 +1FH CAD CBD HBD2 108.790 1.50 +1FH CGD CBD HBD1 108.586 1.50 +1FH CGD CBD HBD2 108.586 1.50 +1FH HBD1 CBD HBD2 107.505 1.50 +1FH CBD CGD O1D 117.968 3.00 +1FH CBD CGD O2D 117.968 3.00 +1FH O1D CGD O2D 124.063 1.82 +1FH CHC CG CD1 120.789 1.50 +1FH CHC CG CD2 120.779 1.50 +1FH CD1 CG CD2 118.423 1.50 +1FH CG CD1 CE1 120.632 1.50 +1FH CG CD1 HD1 119.687 1.50 +1FH CE1 CD1 HD1 119.681 1.50 +1FH CG CD2 CE2 120.632 1.50 +1FH CG CD2 HD2 119.687 1.50 +1FH CE2 CD2 HD2 119.681 1.50 +1FH CD1 CE1 CZ 120.207 1.50 +1FH CD1 CE1 HE1 119.841 1.50 +1FH CZ CE1 HE1 119.952 1.50 +1FH CD2 CE2 CZ 120.207 1.50 +1FH CD2 CE2 HE2 119.841 1.50 +1FH CZ CE2 HE2 119.952 1.50 +1FH CE1 CZ CE2 119.899 1.50 +1FH CE1 CZ HZ 120.050 1.50 +1FH CE2 CZ HZ 120.050 1.50 +1FH NB FE NC 87.8 5.52 +1FH NB FE NA 87.8 5.52 +1FH NB FE ND 157.26 7.8 +1FH NC FE NA 157.26 7.8 +1FH NC FE ND 87.8 5.52 +1FH NA FE ND 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -579,82 +586,55 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1FH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -1FH const_65 C3A C4A NA C1A 0.000 0.0 1 -1FH sp2_sp2_89 C2C C1C CHC C4B 180.000 5.0 2 -1FH sp2_sp2_92 NC C1C CHC CG 180.000 5.0 2 -1FH sp2_sp3_5 CHC C1C C2C CMC -60.000 20.0 6 -1FH sp2_sp2_93 C3B C4B CHC C1C 180.000 5.0 2 -1FH sp2_sp2_96 NB C4B CHC CG 180.000 5.0 2 -1FH sp2_sp2_97 CD1 CG CHC C1C 180.000 5.0 2 -1FH sp2_sp2_100 CD2 CG CHC C4B 180.000 5.0 2 -1FH const_25 C2B C3B C4B NB 0.000 0.0 1 -1FH const_28 CAB C3B C4B CHC 0.000 0.0 1 -1FH sp2_sp2_101 C2D C1D CHD C4C 180.000 5.0 2 -1FH sp2_sp2_104 ND C1D CHD HHD 180.000 5.0 2 -1FH const_41 ND C1D C2D C3D 0.000 0.0 1 -1FH const_44 CHD C1D C2D CMD 0.000 0.0 1 -1FH sp2_sp2_105 C3C C4C CHD C1D 180.000 5.0 2 -1FH sp2_sp2_108 NC C4C CHD HHD 180.000 5.0 2 -1FH sp2_sp3_11 CHD C4C C3C CAC -60.000 20.0 6 -1FH sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 -1FH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -1FH const_10 CAA C2A C3A CMA 0.000 0.0 1 -1FH sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -1FH sp2_sp3_19 C4A C3A CMA HMA1 150.000 20.0 6 -1FH const_67 C3B C4B NB C1B 0.000 0.0 1 -1FH const_15 C2B C1B NB C4B 0.000 0.0 1 -1FH sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -1FH sp2_sp3_31 C1B C2B CMB HMB1 150.000 20.0 6 -1FH const_21 C1B C2B C3B C4B 0.000 0.0 1 -1FH const_24 CMB C2B C3B CAB 0.000 0.0 1 -1FH sp2_sp2_109 C4B C3B CAB CBB 180.000 5.0 2 -1FH sp2_sp2_112 C2B C3B CAB HAB 180.000 5.0 2 -1FH sp2_sp2_113 C3B CAB CBB HBB1 180.000 5.0 2 -1FH sp2_sp2_116 HAB CAB CBB HBB2 180.000 5.0 2 -1FH sp3_sp3_19 C1C C2C CMC HMC1 180.000 10.0 3 -1FH sp3_sp3_5 CMC C2C C3C CAC 60.000 10.0 3 -1FH sp2_sp2_29 C2C C1C NC C4C 0.000 5.0 1 -1FH sp2_sp2_69 C3C C4C NC C1C 0.000 5.0 1 -1FH sp2_sp3_37 CBC CAC C3C C4C 0.000 20.0 6 -1FH sp2_sp2_117 C3C CAC CBC HBC1 180.000 5.0 2 -1FH sp2_sp2_120 HAC CAC CBC HBC2 180.000 5.0 2 -1FH sp2_sp3_43 C1D C2D CMD HMD1 150.000 20.0 6 -1FH const_37 C1D C2D C3D C4D 0.000 0.0 1 -1FH const_40 CMD C2D C3D CAD 0.000 0.0 1 -1FH sp2_sp3_50 C4D C3D CAD CBD -90.000 20.0 6 -1FH sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 -1FH sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 -1FH const_71 C2D C1D ND C4D 0.000 0.0 1 -1FH const_31 C3D C4D ND C1D 0.000 0.0 1 -1FH const_45 CE1 CD1 CG CD2 0.000 0.0 1 -1FH const_48 HD1 CD1 CG CHC 0.000 0.0 1 -1FH const_121 CE2 CD2 CG CD1 0.000 0.0 1 -1FH const_124 HD2 CD2 CG CHC 0.000 0.0 1 -1FH const_49 CG CD1 CE1 CZ 0.000 0.0 1 -1FH const_52 HD1 CD1 CE1 HE1 0.000 0.0 1 -1FH const_61 CG CD2 CE2 CZ 0.000 0.0 1 -1FH const_64 HD2 CD2 CE2 HE2 0.000 0.0 1 -1FH const_53 CD1 CE1 CZ CE2 0.000 0.0 1 -1FH const_56 HE1 CE1 CZ HZ 0.000 0.0 1 -1FH const_57 CD2 CE2 CZ CE1 0.000 0.0 1 -1FH const_60 HE2 CE2 CZ HZ 0.000 0.0 1 -1FH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -1FH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -1FH sp2_sp2_73 C2A C1A CHA C4D 180.000 5.0 2 -1FH sp2_sp2_76 NA C1A CHA HHA 180.000 5.0 2 -1FH sp2_sp2_77 C3D C4D CHA C1A 180.000 5.0 2 -1FH sp2_sp2_80 ND C4D CHA HHA 180.000 5.0 2 -1FH const_33 C2D C3D C4D ND 0.000 0.0 1 -1FH const_36 CAD C3D C4D CHA 0.000 0.0 1 -1FH const_17 NB C1B C2B C3B 0.000 0.0 1 -1FH const_20 CHB C1B C2B CMB 0.000 0.0 1 -1FH sp2_sp2_81 C2B C1B CHB C4A 180.000 5.0 2 -1FH sp2_sp2_84 NB C1B CHB HHB 180.000 5.0 2 -1FH sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 -1FH sp2_sp2_88 NA C4A CHB HHB 180.000 5.0 2 -1FH const_11 C2A C3A C4A NA 0.000 0.0 1 -1FH const_14 CMA C3A C4A CHB 0.000 0.0 1 +1FH const_0 CHA C1A NA C4A 180.000 0.0 1 +1FH const_1 CHB C4A NA C1A 180.000 0.0 1 +1FH sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +1FH sp2_sp3_1 CHC C1C C2C CMC -60.000 20.0 6 +1FH sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +1FH sp2_sp2_3 CD1 CG CHC C1C 180.000 5.0 2 +1FH const_2 CAB C3B C4B CHC 0.000 0.0 1 +1FH sp2_sp2_4 ND C1D CHD C4C 0.000 5.0 2 +1FH const_3 CHD C1D C2D CMD 0.000 0.0 1 +1FH sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +1FH sp2_sp3_2 CHD C4C C3C CAC -60.000 20.0 6 +1FH sp2_sp3_3 C1A C2A CAA CBA -90.000 20.0 6 +1FH const_4 CAA C2A C3A CMA 0.000 0.0 1 +1FH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +1FH sp2_sp3_4 C4A C3A CMA HMA1 150.000 20.0 6 +1FH const_5 CHC C4B NB C1B 180.000 0.0 1 +1FH const_6 CHB C1B NB C4B 180.000 0.0 1 +1FH sp2_sp3_5 O1A CGA CBA CAA 120.000 20.0 6 +1FH sp2_sp3_6 C1B C2B CMB HMB1 150.000 20.0 6 +1FH const_7 CMB C2B C3B CAB 0.000 0.0 1 +1FH sp2_sp2_6 C4B C3B CAB CBB 180.000 5.0 2 +1FH sp2_sp2_7 C3B CAB CBB HBB1 180.000 5.0 2 +1FH sp3_sp3_2 C1C C2C CMC HMC1 180.000 10.0 3 +1FH sp3_sp3_3 CMC C2C C3C CAC 60.000 10.0 3 +1FH sp2_sp2_8 CHC C1C NC C4C 180.000 5.0 1 +1FH sp2_sp2_9 CHD C4C NC C1C 180.000 5.0 1 +1FH sp2_sp3_7 CBC CAC C3C C4C 0.000 20.0 6 +1FH sp2_sp2_10 C3C CAC CBC HBC1 180.000 5.0 2 +1FH sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +1FH const_8 CMD C2D C3D CAD 0.000 0.0 1 +1FH sp2_sp3_9 C4D C3D CAD CBD -90.000 20.0 6 +1FH sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +1FH sp2_sp3_10 O1D CGD CBD CAD 120.000 20.0 6 +1FH const_9 CHD C1D ND C4D 180.000 0.0 1 +1FH const_10 CHA C4D ND C1D 180.000 0.0 1 +1FH const_11 CE1 CD1 CG CHC 180.000 0.0 1 +1FH const_12 CE2 CD2 CG CHC 180.000 0.0 1 +1FH const_13 CG CD1 CE1 CZ 0.000 0.0 1 +1FH const_14 CG CD2 CE2 CZ 0.000 0.0 1 +1FH const_15 CD1 CE1 CZ CE2 0.000 0.0 1 +1FH const_16 CD2 CE2 CZ CE1 0.000 0.0 1 +1FH const_17 CHA C1A C2A CAA 0.000 0.0 1 +1FH sp2_sp2_11 NA C1A CHA C4D 0.000 5.0 2 +1FH sp2_sp2_12 ND C4D CHA C1A 0.000 5.0 2 +1FH const_18 CAD C3D C4D CHA 0.000 0.0 1 +1FH const_19 CHB C1B C2B CMB 0.000 0.0 1 +1FH sp2_sp2_13 NB C1B CHB C4A 0.000 5.0 2 +1FH sp2_sp2_14 NA C4A CHB C1B 0.000 5.0 2 +1FH const_20 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -664,14 +644,30 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -1FH chir_1 C2C C1C C3C CMC positive -1FH chir_2 C3C C4C C2C CAC negative +1FH chir_1 C2C C1C C3C CMC negative +1FH chir_2 C3C C4C C2C CAC positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +1FH plan-17 FE 0.060 +1FH plan-17 NA 0.060 +1FH plan-17 C1A 0.060 +1FH plan-17 C4A 0.060 +1FH plan-18 FE 0.060 +1FH plan-18 NB 0.060 +1FH plan-18 C1B 0.060 +1FH plan-18 C4B 0.060 +1FH plan-19 FE 0.060 +1FH plan-19 NC 0.060 +1FH plan-19 C1C 0.060 +1FH plan-19 C4C 0.060 +1FH plan-20 FE 0.060 +1FH plan-20 ND 0.060 +1FH plan-20 C4D 0.060 +1FH plan-20 C1D 0.060 1FH plan-1 C1A 0.020 1FH plan-1 C2A 0.020 1FH plan-1 C3A 0.020 @@ -797,14 +793,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -1FH acedrg 290 "dictionary generator" -1FH acedrg_database 12 "data source" -1FH rdkit 2019.09.1 "Chemoinformatics tool" -1FH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1FH servalcat 0.4.62 'optimization tool' +1FH acedrg 311 'dictionary generator' +1FH 'acedrg_database' 12 'data source' +1FH rdkit 2019.09.1 'Chemoinformatics tool' +1FH servalcat 0.4.93 'optimization tool' +1FH metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/1MK.cif b/1/1MK.cif index d667260411..ea59e4399f 100644 --- a/1/1MK.cif +++ b/1/1MK.cif @@ -20,57 +20,57 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1MK OS1 OS1 OS OS 1.00 -23.594 -50.701 37.573 -1MK C1 C1 C CR16 0 -26.178 -52.254 37.637 -1MK C2 C2 C CR16 0 -27.526 -52.497 37.537 -1MK C3 C3 C CR16 0 -28.397 -51.517 37.937 -1MK C4 C4 C CR16 0 -27.896 -50.325 38.418 -1MK C5 C5 C CR6 0 -26.514 -50.155 38.497 -1MK C6 C6 C C 0 -25.849 -48.898 39.001 -1MK N1 N1 N NRD6 0 -25.659 -51.111 38.099 -1MK C7 C7 C CR6 0 -26.475 -46.505 39.774 -1MK S1 S1 S S1 0 -24.212 -49.093 39.305 -1MK C8 C8 C CR16 0 -27.472 -45.557 39.552 -1MK C9 C9 C CR16 0 -27.415 -44.310 40.152 -1MK C10 C10 C CR6 0 -26.368 -44.031 40.982 -1MK C11 C11 C CR16 0 -25.374 -44.930 41.239 -1MK C12 C12 C CR16 0 -25.433 -46.176 40.636 -1MK C13 C13 C CR6 0 -21.950 -51.490 38.926 -1MK C14 C14 C CR16 0 -21.583 -50.246 38.485 -1MK C15 C15 C CR16 0 -21.511 -49.954 37.145 -1MK C16 C16 C CR6 0 -21.807 -50.906 36.188 -1MK C17 C17 C CR16 0 -22.156 -52.167 36.641 -1MK N2 N2 N NH1 0 -26.605 -47.771 39.126 -1MK C18 C18 C CR16 0 -22.225 -52.447 37.984 -1MK C19 C19 C CH3 0 -22.043 -51.799 40.404 -1MK C20 C20 C CH1 0 -21.736 -50.560 34.693 -1MK C21 C21 C CH3 0 -20.572 -51.280 33.994 -1MK C22 C22 C CH3 0 -23.058 -50.763 33.931 -1MK F1 F1 F F 0 -26.312 -42.807 41.575 -1MK CL1 CL1 CL CL -1 -23.810 -48.447 36.668 -1MK H1 H1 H H 0 -25.579 -52.930 37.361 -1MK H2 H2 H H 0 -27.844 -53.319 37.202 -1MK H3 H3 H H 0 -29.328 -51.654 37.881 -1MK H4 H4 H H 0 -28.478 -49.655 38.699 -1MK H5 H5 H H 0 -28.188 -45.756 38.977 -1MK H6 H6 H H 0 -28.085 -43.670 39.993 -1MK H7 H7 H H 0 -24.665 -44.710 41.815 -1MK H8 H8 H H 0 -24.755 -46.799 40.809 -1MK H201 H201 H H 0 -21.414 -49.566 39.117 -1MK H211 H211 H H 0 -21.290 -49.077 36.876 -1MK H221 H221 H H 0 -22.387 -52.838 36.019 -1MK H12 H12 H H 0 -27.320 -47.777 38.625 -1MK H231 H231 H H 0 -22.503 -53.303 38.265 -1MK H14 H14 H H 0 -22.691 -52.509 40.553 -1MK H15 H15 H H 0 -22.325 -51.005 40.889 -1MK H16 H16 H H 0 -21.174 -52.084 40.732 -1MK H17 H17 H H 0 -21.534 -49.589 34.646 -1MK H18 H18 H H 0 -20.462 -50.930 33.093 -1MK H19 H19 H H 0 -20.754 -52.235 33.951 -1MK H20 H20 H H 0 -19.754 -51.132 34.497 -1MK H21 H21 H H 0 -23.775 -50.307 34.402 -1MK H22 H22 H H 0 -23.264 -51.712 33.875 -1MK H23 H23 H H 0 -22.980 -50.396 33.033 +1MK OS1 OS1 OS OS 1.00 -23.463 -50.840 37.701 +1MK C1 C1 C CR16 0 -26.319 -52.344 37.778 +1MK C2 C2 C CR16 0 -27.668 -52.594 37.865 +1MK C3 C3 C CR16 0 -28.485 -51.602 38.344 +1MK C4 C4 C CR16 0 -27.933 -50.393 38.713 +1MK C5 C5 C CR6 0 -26.554 -50.219 38.606 +1MK C6 C6 C C 0 -25.840 -48.942 38.972 +1MK N1 N1 N NRD6 1 -25.753 -51.184 38.127 +1MK C7 C7 C CR6 0 -26.403 -46.521 39.689 +1MK S1 S1 S S1 0 -24.178 -49.096 39.142 +1MK C8 C8 C CR16 0 -27.334 -45.529 39.390 +1MK C9 C9 C CR16 0 -27.226 -44.263 39.941 +1MK C10 C10 C CR6 0 -26.205 -44.013 40.810 +1MK C11 C11 C CR16 0 -25.282 -44.959 41.152 +1MK C12 C12 C CR16 0 -25.390 -46.224 40.596 +1MK C13 C13 C CR6 0 -21.811 -51.367 39.033 +1MK C14 C14 C CR16 0 -21.582 -50.128 38.466 +1MK C15 C15 C CR16 0 -21.569 -49.954 37.092 +1MK C16 C16 C CR6 0 -21.788 -51.021 36.227 +1MK C17 C17 C CR16 0 -22.011 -52.269 36.805 +1MK N2 N2 N NH1 0 -26.583 -47.806 39.094 +1MK C18 C18 C CR16 0 -22.022 -52.433 38.179 +1MK C19 C19 C CH3 0 -21.822 -51.552 40.533 +1MK C20 C20 C CH1 0 -21.764 -50.810 34.706 +1MK C21 C21 C CH3 0 -20.509 -51.431 34.072 +1MK C22 C22 C CH3 0 -23.041 -51.256 33.974 +1MK F1 F1 F F 0 -26.101 -42.771 41.359 +1MK CL1 CL1 CL CL -1 -23.991 -48.688 36.413 +1MK H1 H1 H H 0 -25.758 -53.027 37.447 +1MK H2 H2 H H 0 -28.021 -53.428 37.604 +1MK H3 H3 H H 0 -29.415 -51.744 38.417 +1MK H4 H4 H H 0 -28.477 -49.715 39.047 +1MK H5 H5 H H 0 -28.030 -45.708 38.784 +1MK H6 H6 H H 0 -27.847 -43.591 39.724 +1MK H7 H7 H H 0 -24.589 -44.759 41.755 +1MK H8 H8 H H 0 -24.761 -46.880 40.826 +1MK H201 H201 H H 0 -21.434 -49.384 39.028 +1MK H211 H211 H H 0 -21.411 -49.094 36.738 +1MK H221 H221 H H 0 -22.158 -53.019 36.251 +1MK H12 H12 H H 0 -27.331 -47.830 38.642 +1MK H231 H231 H H 0 -22.179 -53.290 38.543 +1MK H14 H14 H H 0 -22.431 -52.272 40.772 +1MK H15 H15 H H 0 -22.115 -50.731 40.965 +1MK H16 H16 H H 0 -20.927 -51.774 40.840 +1MK H17 H17 H H 0 -21.692 -49.829 34.568 +1MK H18 H18 H H 0 -20.440 -51.156 33.141 +1MK H19 H19 H H 0 -20.561 -52.401 34.120 +1MK H20 H20 H H 0 -19.721 -51.128 34.554 +1MK H21 H21 H H 0 -23.816 -50.857 34.405 +1MK H22 H22 H H 0 -23.120 -52.225 34.007 +1MK H23 H23 H H 0 -23.007 -50.967 33.046 loop_ _chem_comp_acedrg.comp_id @@ -137,15 +137,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1MK N1 OS1 SING n 2.150 0.04 2.150 0.04 -1MK OS1 C13 SING n 2.200 0.04 2.200 0.04 -1MK OS1 C16 SING n 2.200 0.04 2.200 0.04 -1MK OS1 CL1 SING n 2.430 0.04 2.430 0.04 -1MK OS1 C14 SING n 2.200 0.04 2.200 0.04 -1MK OS1 C15 SING n 2.200 0.04 2.200 0.04 -1MK OS1 C17 SING n 2.200 0.04 2.200 0.04 -1MK OS1 C18 SING n 2.200 0.04 2.200 0.04 -1MK S1 OS1 SING n 2.460 0.04 2.460 0.04 +1MK N1 OS1 SINGLE n 2.15 0.2 2.15 0.2 +1MK OS1 C13 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 C16 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 CL1 SINGLE n 2.46 0.2 2.46 0.2 +1MK OS1 C14 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 C15 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 C17 SINGLE n 2.17 0.2 2.17 0.2 +1MK OS1 C18 SINGLE n 2.17 0.2 2.17 0.2 +1MK S1 OS1 SINGLE n 2.49 0.2 2.49 0.2 1MK C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 1MK C1 N1 SINGLE y 1.338 0.0108 1.338 0.0108 1MK C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 @@ -206,24 +206,6 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 1MK OS1 N1 C1 121.4515 5.0 1MK OS1 N1 C5 121.4515 5.0 -1MK OS1 C13 C14 109.47 5.0 -1MK OS1 C13 C18 109.47 5.0 -1MK OS1 C13 C19 109.47 5.0 -1MK OS1 C16 C15 109.47 5.0 -1MK OS1 C16 C17 109.47 5.0 -1MK OS1 C16 C20 109.47 5.0 -1MK OS1 C14 C13 109.47 5.0 -1MK OS1 C14 C15 109.47 5.0 -1MK OS1 C14 H201 109.47 5.0 -1MK OS1 C15 C14 109.47 5.0 -1MK OS1 C15 C16 109.47 5.0 -1MK OS1 C15 H211 109.47 5.0 -1MK OS1 C17 C16 109.47 5.0 -1MK OS1 C17 C18 109.47 5.0 -1MK OS1 C17 H221 109.47 5.0 -1MK OS1 C18 C13 109.47 5.0 -1MK OS1 C18 C17 109.47 5.0 -1MK OS1 C18 H231 109.47 5.0 1MK OS1 S1 C6 109.47 5.0 1MK C2 C1 N1 123.721 1.50 1MK C2 C1 H1 118.409 1.50 @@ -359,6 +341,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +1MK plan-6 OS1 0.060 +1MK plan-6 N1 0.060 +1MK plan-6 C1 0.060 +1MK plan-6 C5 0.060 1MK plan-1 C1 0.020 1MK plan-1 C2 0.020 1MK plan-1 C3 0.020 @@ -432,7 +418,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -1MK acedrg 300 "dictionary generator" -1MK acedrg_database 12 "data source" -1MK rdkit 2019.09.1 "Chemoinformatics tool" -1MK servalcat 0.4.88 'optimization tool' +1MK acedrg 311 'dictionary generator' +1MK 'acedrg_database' 12 'data source' +1MK rdkit 2019.09.1 'Chemoinformatics tool' +1MK servalcat 0.4.93 'optimization tool' +1MK metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/1PT.cif b/1/1PT.cif index 46e2023638..124e127209 100644 --- a/1/1PT.cif +++ b/1/1PT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 1PT 1PT CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) NON-POLYMER 22 8 . data_comp_1PT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1PT PT PT PT PT 0.00 0.042 2.035 2.394 -1PT N1 N1 N N32 0 -1.849 2.597 2.081 -1PT N2 N2 N N32 0 0.611 3.269 0.929 -1PT C1 C1 C CH1 0 -1.755 3.819 1.263 -1PT C2 C2 C CH1 0 -0.631 3.603 0.208 -1PT C3 C3 C CH2 0 -0.493 4.826 -0.708 -1PT C4 C4 C CH2 0 -1.815 5.233 -1.372 -1PT C5 C5 C CH2 0 -2.946 5.413 -0.349 -1PT C6 C6 C CH2 0 -3.077 4.204 0.586 -1PT H11 H11 H H 0 -2.289 2.749 2.836 -1PT H12 H12 H H 0 -2.259 1.926 1.662 -1PT H21 H21 H H 0 1.208 2.901 0.387 -1PT H22 H22 H H 0 0.993 3.975 1.312 -1PT H1 H1 H H 0 -1.485 4.565 1.857 -1PT H2 H2 H H 0 -0.877 2.824 -0.355 -1PT H31 H31 H H 0 0.168 4.624 -1.408 -1PT H32 H32 H H 0 -0.148 5.583 -0.182 -1PT H41 H41 H H 0 -2.075 4.547 -2.024 -1PT H42 H42 H H 0 -1.684 6.076 -1.859 -1PT H51 H51 H H 0 -3.794 5.543 -0.827 -1PT H52 H52 H H 0 -2.774 6.219 0.185 -1PT H61 H61 H H 0 -3.740 4.408 1.284 -1PT H62 H62 H H 0 -3.411 3.432 0.074 +1PT PT PT PT PT 0.00 -0.139 2.234 2.632 +1PT N1 N1 N N32 1 -2.024 2.667 2.032 +1PT N2 N2 N N32 1 0.537 3.479 1.186 +1PT C1 C1 C CH1 0 -1.889 3.867 1.187 +1PT C2 C2 C CH1 0 -0.620 3.699 0.299 +1PT C3 C3 C CH2 0 -0.441 4.899 -0.639 +1PT C4 C4 C CH2 0 -1.686 5.194 -1.487 +1PT C5 C5 C CH2 0 -2.951 5.328 -0.630 +1PT C6 C6 C CH2 0 -3.130 4.142 0.327 +1PT H11 H11 H H 0 -2.573 2.812 2.713 +1PT H12 H12 H H 0 -2.328 1.959 1.587 +1PT H21 H21 H H 0 1.225 3.141 0.740 +1PT H22 H22 H H 0 0.815 4.223 1.588 +1PT H1 H1 H H 0 -1.750 4.647 1.783 +1PT H2 H2 H H 0 -0.736 2.887 -0.259 +1PT H31 H31 H H 0 0.320 4.722 -1.237 +1PT H32 H32 H H 0 -0.219 5.694 -0.103 +1PT H41 H41 H H 0 -1.812 4.470 -2.139 +1PT H42 H42 H H 0 -1.545 6.027 -1.986 +1PT H51 H51 H H 0 -3.735 5.387 -1.219 +1PT H52 H52 H H 0 -2.903 6.159 -0.109 +1PT H61 H61 H H 0 -3.893 4.322 0.923 +1PT H62 H62 H H 0 -3.343 3.334 -0.194 loop_ _chem_comp_tree.comp_id @@ -114,8 +113,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1PT PT N1 SING n 1.99 0.03 1.99 0.03 -1PT PT N2 SING n 1.99 0.03 1.99 0.03 +1PT PT N1 SINGLE n 2.02 0.03 2.02 0.03 +1PT PT N2 SINGLE n 2.02 0.03 2.02 0.03 1PT N1 C1 SINGLE n 1.471 0.0117 1.471 0.0117 1PT N2 C2 SINGLE n 1.471 0.0117 1.471 0.0117 1PT C1 C2 SINGLE n 1.525 0.0200 1.525 0.0200 @@ -194,7 +193,7 @@ _chem_comp_angle.value_angle_esd 1PT C5 C6 H61 109.465 1.50 1PT C5 C6 H62 109.465 1.50 1PT H61 C6 H62 108.064 1.50 -1PT N1 PT N2 87.217 6.535 +1PT N2 PT N1 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -206,14 +205,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -1PT sp3_sp3_46 C2 C1 N1 H11 180.000 10.0 3 -1PT sp3_sp3_52 C1 C2 N2 H21 180.000 10.0 3 -1PT sp3_sp3_5 N1 C1 C2 N2 60.000 10.0 3 -1PT sp3_sp3_61 N1 C1 C6 C5 60.000 10.0 3 -1PT sp3_sp3_13 N2 C2 C3 C4 180.000 10.0 3 -1PT sp3_sp3_19 C2 C3 C4 C5 60.000 10.0 3 -1PT sp3_sp3_28 C3 C4 C5 C6 -60.000 10.0 3 -1PT sp3_sp3_37 C4 C5 C6 C1 60.000 10.0 3 +1PT sp3_sp3_1 C2 C1 N1 H11 180.000 10.0 3 +1PT sp3_sp3_2 C1 C2 N2 H21 180.000 10.0 3 +1PT sp3_sp3_3 N1 C1 C2 N2 60.000 10.0 3 +1PT sp3_sp3_4 N1 C1 C6 C5 60.000 10.0 3 +1PT sp3_sp3_5 N2 C2 C3 C4 180.000 10.0 3 +1PT sp3_sp3_6 C2 C3 C4 C5 60.000 10.0 3 +1PT sp3_sp3_7 C3 C4 C5 C6 -60.000 10.0 3 +1PT sp3_sp3_8 C4 C5 C6 C1 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -243,14 +242,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -1PT acedrg 288 "dictionary generator" -1PT acedrg_database 12 "data source" -1PT rdkit 2019.09.1 "Chemoinformatics tool" -1PT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -1PT servalcat 0.4.62 'optimization tool' +1PT acedrg 311 'dictionary generator' +1PT 'acedrg_database' 12 'data source' +1PT rdkit 2019.09.1 'Chemoinformatics tool' +1PT servalcat 0.4.93 'optimization tool' +1PT metalCoord 0.1.63 'metal coordination analysis' diff --git a/1/1RF.cif b/1/1RF.cif index a465a5ae67..64408cb2aa 100644 --- a/1/1RF.cif +++ b/1/1RF.cif @@ -20,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -1RF V2 V2 V V 5.00 -5.536 52.110 -24.685 -1RF C1 C1 C CH2 0 -5.332 53.115 -27.474 -1RF C2 C2 C CH2 0 -6.125 54.129 -26.744 -1RF C3 C3 C CH2 0 -6.445 56.582 -26.936 -1RF C4 C4 C CH2 0 -7.528 57.311 -27.656 -1RF O9 O9 O OH1 0 -7.909 58.501 -26.985 -1RF O8 O8 O O2 0 -6.252 55.306 -27.536 -1RF O1 O1 O OC -1 -5.621 51.900 -26.788 -1RF O3 O3 O O -1 -7.460 52.603 -23.968 -1RF O4 O4 O O -1 -5.475 51.336 -22.723 -1RF O7 O7 O O -1 -6.266 50.154 -24.991 -1RF O6 O6 O O -1 -4.980 53.652 -23.356 -1RF H1 H1 H H 0 -4.370 53.289 -27.439 -1RF H2 H2 H H 0 -5.593 53.031 -28.413 -1RF H3 H3 H H 0 -7.019 53.778 -26.531 -1RF H4 H4 H H 0 -5.663 54.332 -25.899 -1RF H5 H5 H H 0 -5.609 57.097 -26.986 -1RF H6 H6 H H 0 -6.687 56.485 -25.987 -1RF H7 H7 H H 0 -8.310 56.725 -27.738 -1RF H8 H8 H H 0 -7.219 57.537 -28.558 -1RF H9 H9 H H 0 -8.524 58.881 -27.424 -1RF H10 H10 H H 0 -8.060 52.297 -24.512 -1RF H11 H11 H H 0 -6.253 51.019 -22.512 -1RF H12 H12 H H 0 -7.119 50.183 -25.139 -1RF H13 H13 H H 0 -5.687 54.084 -23.102 +1RF V2 V2 V V 5.00 -5.726 51.613 -24.485 +1RF C1 C1 C CH2 0 -5.369 53.098 -27.055 +1RF C2 C2 C CH2 0 -6.219 54.238 -26.627 +1RF C3 C3 C CH2 0 -6.259 56.557 -27.606 +1RF C4 C4 C CH2 0 -7.583 57.228 -27.807 +1RF O9 O9 O OH1 0 -7.775 58.324 -26.926 +1RF O8 O8 O O2 0 -6.392 55.143 -27.716 +1RF O1 O1 O OC -1 -5.972 51.948 -26.463 +1RF O3 O3 O O -1 -7.307 52.000 -24.280 +1RF O4 O4 O O -1 -5.758 50.967 -22.592 +1RF O7 O7 O O -1 -5.314 50.080 -24.898 +1RF O6 O6 O O -1 -4.523 52.664 -24.100 +1RF H1 H1 H H 0 -4.446 53.179 -26.741 +1RF H2 H2 H H 0 -5.350 52.980 -28.026 +1RF H3 H3 H H 0 -7.099 53.928 -26.317 +1RF H4 H4 H H 0 -5.770 54.683 -25.873 +1RF H5 H5 H H 0 -5.625 56.875 -28.287 +1RF H6 H6 H H 0 -5.894 56.802 -26.726 +1RF H7 H7 H H 0 -8.301 56.577 -27.667 +1RF H8 H8 H H 0 -7.642 57.548 -28.731 +1RF H9 H9 H H 0 -8.532 58.669 -27.077 +1RF H10 H10 H H 0 -7.801 51.425 -24.699 +1RF H11 H11 H H 0 -6.509 50.564 -22.437 +1RF H12 H12 H H 0 -6.019 49.655 -25.169 +1RF H13 H13 H H 0 -4.868 53.419 -23.853 loop_ _chem_comp_tree.comp_id @@ -117,11 +117,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -1RF O1 V2 SING n 2.110 0.04 2.110 0.04 -1RF O7 V2 SING n 2.110 0.04 2.110 0.04 -1RF O3 V2 SING n 2.110 0.04 2.110 0.04 -1RF V2 O6 SING n 2.110 0.04 2.110 0.04 -1RF V2 O4 SING n 2.110 0.04 2.110 0.04 +1RF O1 V2 SINGLE n 2.0 0.04 2.0 0.04 +1RF O7 V2 SINGLE n 1.64 0.03 1.64 0.03 +1RF O3 V2 SINGLE n 1.64 0.03 1.64 0.03 +1RF V2 O6 SINGLE n 1.64 0.03 1.64 0.03 +1RF V2 O4 SINGLE n 2.0 0.04 2.0 0.04 1RF C3 O8 SINGLE n 1.419 0.0100 1.419 0.0100 1RF C3 C4 SINGLE n 1.491 0.0200 1.491 0.0200 1RF C2 O8 SINGLE n 1.419 0.0115 1.419 0.0115 @@ -180,6 +180,16 @@ _chem_comp_angle.value_angle_esd 1RF H7 C4 H8 108.164 2.89 1RF C4 O9 H9 109.026 3.00 1RF C3 O8 C2 112.877 3.00 +1RF O1 V2 O7 90.48 6.02 +1RF O1 V2 O3 90.48 6.02 +1RF O1 V2 O6 90.48 6.02 +1RF O1 V2 O4 165.06 6.07 +1RF O7 V2 O3 119.94 9.23 +1RF O7 V2 O6 119.94 9.23 +1RF O7 V2 O4 90.48 6.02 +1RF O3 V2 O6 119.94 9.23 +1RF O3 V2 O4 90.48 6.02 +1RF O6 V2 O4 90.48 6.02 loop_ _chem_comp_tor.comp_id @@ -202,7 +212,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -1RF acedrg 300 "dictionary generator" -1RF acedrg_database 12 "data source" -1RF rdkit 2019.09.1 "Chemoinformatics tool" -1RF servalcat 0.4.88 'optimization tool' +1RF acedrg 311 'dictionary generator' +1RF 'acedrg_database' 12 'data source' +1RF rdkit 2019.09.1 'Chemoinformatics tool' +1RF servalcat 0.4.93 'optimization tool' +1RF metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2FH.cif b/2/2FH.cif index d19c957a03..78ba5db739 100644 --- a/2/2FH.cif +++ b/2/2FH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 2FH 2FH 2-PHENYLHEME NON-POLYMER 82 48 . data_comp_2FH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,89 +20,89 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2FH FE FE FE FE 2.00 20.363 20.720 12.027 -2FH CHA CHA C C 0 17.240 20.480 11.562 -2FH CHB CHB C C1 0 21.232 18.990 9.484 -2FH CHC CHC C C1 0 22.920 22.729 11.886 -2FH CHD CHD C C1 0 20.227 20.682 15.234 -2FH NA NA N NRD5 0 19.334 19.899 10.619 -2FH C1A C1A C CR5 0 18.021 19.581 10.794 -2FH C2A C2A C CR5 0 17.768 18.335 10.167 -2FH C3A C3A C CR5 0 18.948 17.953 9.589 -2FH C4A C4A C CR5 0 19.888 18.910 9.868 -2FH CAA CAA C CH2 0 16.456 17.597 10.146 -2FH CBA CBA C CH2 0 16.270 16.569 11.260 -2FH CGA CGA C C 0 15.406 15.367 10.890 -2FH O1A O1A O O 0 14.211 15.367 11.256 -2FH O2A O2A O OC -1 15.937 14.444 10.238 -2FH CMA CMA C CH3 0 19.161 16.688 8.798 -2FH NB NB N NRD5 -1 21.888 20.819 10.856 -2FH C1B C1B C CR5 0 22.054 20.084 9.735 -2FH C2B C2B C CR5 0 23.004 20.674 8.915 -2FH C3B C3B C CR5 0 23.541 21.780 9.610 -2FH C4B C4B C CR5 0 22.789 21.875 10.777 -2FH CMB CMB C CH3 0 23.445 20.190 7.561 -2FH CAB CAB C C1 0 24.571 22.696 9.081 -2FH CBB CBB C C2 0 24.704 23.990 9.236 -2FH NC NC N NRD5 0 21.408 21.627 13.367 -2FH C1C C1C C CR5 0 22.544 22.335 13.168 -2FH C2C C2C C CR5 0 23.271 22.410 14.348 -2FH C3C C3C C CR5 0 22.493 21.820 15.369 -2FH C4C C4C C CR5 0 21.375 21.304 14.718 -2FH CMC CMC C CH3 0 24.616 23.056 14.532 -2FH CAC CAC C C1 0 22.907 21.682 16.782 -2FH CBC CBC C C2 0 22.671 20.725 17.647 -2FH ND ND N NRD5 -1 18.889 20.558 13.257 -2FH C1D C1D C CR5 0 18.988 20.724 14.596 -2FH C2D C2D C CR5 0 17.778 21.103 15.109 -2FH C3D C3D C CR5 0 16.848 21.073 14.107 -2FH C4D C4D C CR5 0 17.566 20.709 12.930 -2FH CMD CMD C CH3 0 17.483 21.441 16.547 -2FH CAD CAD C CH2 0 15.378 21.379 14.229 -2FH CBD CBD C CH2 0 14.480 20.173 14.485 -2FH CGD CGD C C 0 13.030 20.526 14.805 -2FH O1D O1D O OC -1 12.190 20.448 13.884 -2FH O2D O2D O O 0 12.757 20.876 15.973 -2FH CG CG C CR6 0 16.170 21.236 10.825 -2FH CD1 CD1 C CR16 0 14.854 20.784 10.790 -2FH CD2 CD2 C CR16 0 16.478 22.405 10.142 -2FH CE1 CE1 C CR16 0 13.878 21.488 10.106 -2FH CE2 CE2 C CR16 0 15.497 23.104 9.456 -2FH CZ CZ C CR16 0 14.201 22.645 9.439 -2FH HHB HHB H H 0 21.573 18.319 8.910 -2FH HHC HHC H H 0 23.477 23.488 11.795 -2FH HHD HHD H H 0 20.246 20.420 16.142 -2FH HAA1 HAA1 H H 0 16.349 17.147 9.280 -2FH HAA2 HAA2 H H 0 15.726 18.244 10.202 -2FH HBA1 HBA1 H H 0 15.864 17.018 12.037 -2FH HBA2 HBA2 H H 0 17.156 16.240 11.540 -2FH HMA1 HMA1 H H 0 19.960 16.765 8.253 -2FH HMA2 HMA2 H H 0 18.402 16.531 8.214 -2FH HMA3 HMA3 H H 0 19.259 15.937 9.406 -2FH HMB1 HMB1 H H 0 23.644 20.948 6.989 -2FH HMB2 HMB2 H H 0 22.739 19.664 7.152 -2FH HMB3 HMB3 H H 0 24.240 19.641 7.656 -2FH HAB HAB H H 0 25.177 22.322 8.460 -2FH HBB1 HBB1 H H 0 25.411 24.444 8.807 -2FH HBB2 HBB2 H H 0 24.103 24.466 9.785 -2FH HMC1 HMC1 H H 0 24.649 23.515 15.386 -2FH HMC2 HMC2 H H 0 24.774 23.701 13.824 -2FH HMC3 HMC3 H H 0 25.309 22.376 14.506 -2FH HAC HAC H H 0 23.510 22.334 17.101 -2FH HBC1 HBC1 H H 0 23.030 20.779 18.517 -2FH HBC2 HBC2 H H 0 22.133 19.989 17.406 -2FH HMD1 HMD1 H H 0 16.969 22.264 16.593 -2FH HMD2 HMD2 H H 0 18.310 21.561 17.040 -2FH HMD3 HMD3 H H 0 16.973 20.721 16.951 -2FH HAD1 HAD1 H H 0 15.076 21.824 13.410 -2FH HAD2 HAD2 H H 0 15.236 22.031 14.949 -2FH HBD1 HBD1 H H 0 14.851 19.655 15.237 -2FH HBD2 HBD2 H H 0 14.494 19.592 13.689 -2FH HD1 HD1 H H 0 14.622 19.996 11.249 -2FH HD2 HD2 H H 0 17.363 22.728 10.147 -2FH HE1 HE1 H H 0 12.990 21.170 10.097 -2FH HE2 HE2 H H 0 15.721 23.898 8.999 -2FH HZ HZ H H 0 13.535 23.123 8.971 +2FH FE FE FE FE 2.00 1.723 -0.081 -0.260 +2FH CHA CHA C C 0 -1.770 0.089 -0.518 +2FH CHB CHB C C1 0 2.014 3.069 -1.228 +2FH CHC CHC C C1 0 5.209 -0.250 -0.007 +2FH CHD CHD C C1 0 1.532 -2.982 1.330 +2FH NA NA N NRD5 1 0.295 1.357 -0.804 +2FH C1A C1A C CR5 0 -1.088 1.377 -0.682 +2FH C2A C2A C CR5 0 -1.518 2.779 -0.786 +2FH C3A C3A C CR5 0 -0.363 3.491 -0.976 +2FH C4A C4A C CR5 0 0.698 2.635 -1.029 +2FH CAA CAA C CH2 0 -2.892 3.399 -0.687 +2FH CBA CBA C CH2 0 -3.256 3.942 0.697 +2FH CGA CGA C C 0 -4.747 4.101 0.987 +2FH O1A O1A O O 0 -5.405 4.911 0.299 +2FH O2A O2A O OC -1 -5.236 3.422 1.915 +2FH CMA CMA C CH3 0 -0.268 4.991 -1.138 +2FH NB NB N NRD5 -1 3.371 1.231 -0.535 +2FH C1B C1B C CR5 0 3.248 2.458 -1.073 +2FH C2B C2B C CR5 0 4.498 2.954 -1.452 +2FH C3B C3B C CR5 0 5.472 1.995 -1.108 +2FH C4B C4B C CR5 0 4.738 0.955 -0.539 +2FH CMB CMB C CH3 0 4.791 4.274 -2.116 +2FH CAB CAB C C1 0 6.938 2.172 -1.359 +2FH CBB CBB C C2 0 8.011 1.452 -1.117 +2FH NC NC N NRD5 1 3.163 -1.410 0.530 +2FH C1C C1C C CR5 0 4.515 -1.300 0.582 +2FH C2C C2C C CR5 0 5.059 -2.332 1.341 +2FH C3C C3C C CR5 0 4.004 -3.171 1.756 +2FH C4C C4C C CR5 0 2.859 -2.564 1.236 +2FH CMC CMC C CH3 0 6.516 -2.552 1.655 +2FH CAC CAC C C1 0 4.203 -4.406 2.578 +2FH CBC CBC C C2 0 3.403 -5.327 3.068 +2FH ND ND N NRD5 -1 0.090 -1.240 0.364 +2FH C1D C1D C CR5 0 0.326 -2.505 0.806 +2FH C2D C2D C CR5 0 -0.750 -3.308 0.551 +2FH C3D C3D C CR5 0 -1.762 -2.561 0.013 +2FH C4D C4D C CR5 0 -1.219 -1.200 -0.088 +2FH CMD CMD C CH3 0 -0.832 -4.793 0.821 +2FH CAD CAD C CH2 0 -3.114 -3.110 -0.378 +2FH CBD CBD C CH2 0 -4.167 -3.167 0.728 +2FH CGD CGD C C 0 -5.492 -3.796 0.308 +2FH O1D O1D O OC -1 -6.374 -3.047 -0.164 +2FH O2D O2D O O 0 -5.629 -5.029 0.457 +2FH CG CG C CR6 0 -3.268 0.084 -0.633 +2FH CD1 CD1 C CR16 0 -4.078 0.536 0.402 +2FH CD2 CD2 C CR16 0 -3.858 -0.110 -1.879 +2FH CE1 CE1 C CR16 0 -5.455 0.582 0.251 +2FH CE2 CE2 C CR16 0 -5.233 -0.061 -2.027 +2FH CZ CZ C CR16 0 -6.029 0.297 -0.966 +2FH HHB HHB H H 0 2.081 3.942 -1.584 +2FH HHC HHC H H 0 6.137 -0.387 -0.104 +2FH HHD HHD H H 0 1.424 -3.674 1.960 +2FH HAA1 HAA1 H H 0 -3.568 2.754 -0.966 +2FH HAA2 HAA2 H H 0 -2.967 4.132 -1.336 +2FH HBA1 HBA1 H H 0 -2.827 4.821 0.808 +2FH HBA2 HBA2 H H 0 -2.871 3.343 1.378 +2FH HMA1 HMA1 H H 0 0.460 5.336 -0.597 +2FH HMA2 HMA2 H H 0 -1.087 5.423 -0.855 +2FH HMA3 HMA3 H H 0 -0.101 5.206 -2.070 +2FH HMB1 HMB1 H H 0 5.591 4.667 -1.732 +2FH HMB2 HMB2 H H 0 4.054 4.889 -1.987 +2FH HMB3 HMB3 H H 0 4.928 4.135 -3.068 +2FH HAB HAB H H 0 7.178 2.972 -1.797 +2FH HBB1 HBB1 H H 0 8.858 1.776 -1.375 +2FH HBB2 HBB2 H H 0 7.941 0.616 -0.690 +2FH HMC1 HMC1 H H 0 6.614 -2.860 2.571 +2FH HMC2 HMC2 H H 0 7.010 -1.724 1.556 +2FH HMC3 HMC3 H H 0 6.882 -3.219 1.052 +2FH HAC HAC H H 0 5.098 -4.599 2.808 +2FH HBC1 HBC1 H H 0 3.763 -6.034 3.579 +2FH HBC2 HBC2 H H 0 2.476 -5.292 2.909 +2FH HMD1 HMD1 H H 0 -1.749 -5.058 0.987 +2FH HMD2 HMD2 H H 0 -0.309 -5.024 1.604 +2FH HMD3 HMD3 H H 0 -0.492 -5.281 0.054 +2FH HAD1 HAD1 H H 0 -3.003 -4.016 -0.741 +2FH HAD2 HAD2 H H 0 -3.472 -2.596 -1.124 +2FH HBD1 HBD1 H H 0 -4.342 -2.255 1.051 +2FH HBD2 HBD2 H H 0 -3.803 -3.683 1.484 +2FH HD1 HD1 H H 0 -3.698 0.711 1.246 +2FH HD2 HD2 H H 0 -3.323 -0.379 -2.607 +2FH HE1 HE1 H H 0 -5.999 0.829 0.981 +2FH HE2 HE2 H H 0 -5.623 -0.258 -2.863 +2FH HZ HZ H H 0 -6.966 0.346 -1.071 loop_ _chem_comp_tree.comp_id @@ -301,10 +300,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2FH FE NA SING n 1.92 0.01 1.92 0.01 -2FH FE NB SING n 1.92 0.01 1.92 0.01 -2FH FE NC SING n 1.92 0.01 1.92 0.01 -2FH FE ND SING n 1.92 0.01 1.92 0.01 +2FH FE NA SINGLE n 1.9 0.06 1.9 0.06 +2FH FE NB SINGLE n 1.9 0.06 1.9 0.06 +2FH FE NC SINGLE n 1.9 0.06 1.9 0.06 +2FH FE ND SINGLE n 1.9 0.06 1.9 0.06 2FH CHA C1A SINGLE n 1.402 0.0200 1.402 0.0200 2FH CHA C4D DOUBLE n 1.402 0.0200 1.402 0.0200 2FH CHA CG SINGLE n 1.497 0.0112 1.497 0.0112 @@ -400,160 +399,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2FH C1A CHA C4D 126.493 3.00 -2FH C1A CHA CG 116.754 3.00 -2FH C4D CHA CG 116.754 3.00 -2FH C4A CHB C1B 124.237 3.00 -2FH C4A CHB HHB 117.882 3.00 -2FH C1B CHB HHB 117.882 3.00 -2FH C4B CHC C1C 124.237 3.00 -2FH C4B CHC HHC 117.882 3.00 -2FH C1C CHC HHC 117.882 3.00 -2FH C4C CHD C1D 124.237 3.00 -2FH C4C CHD HHD 117.882 3.00 -2FH C1D CHD HHD 117.882 3.00 -2FH C1A NA C4A 106.184 1.50 -2FH CHA C1A NA 123.167 3.00 -2FH CHA C1A C2A 128.345 3.00 -2FH NA C1A C2A 108.488 1.50 -2FH C1A C2A C3A 107.553 3.00 -2FH C1A C2A CAA 124.908 3.00 -2FH C3A C2A CAA 127.540 1.50 -2FH C2A C3A C4A 108.832 3.00 -2FH C2A C3A CMA 124.644 3.00 -2FH C4A C3A CMA 126.524 1.50 -2FH CHB C4A NA 122.651 3.00 -2FH CHB C4A C3A 128.406 3.00 -2FH NA C4A C3A 108.943 1.50 -2FH C2A CAA CBA 113.932 3.00 -2FH C2A CAA HAA1 109.001 1.50 -2FH C2A CAA HAA2 109.001 1.50 -2FH CBA CAA HAA1 108.631 1.50 -2FH CBA CAA HAA2 108.631 1.50 -2FH HAA1 CAA HAA2 107.419 2.31 -2FH CAA CBA CGA 114.716 3.00 -2FH CAA CBA HBA1 108.790 1.50 -2FH CAA CBA HBA2 108.790 1.50 -2FH CGA CBA HBA1 108.586 1.50 -2FH CGA CBA HBA2 108.586 1.50 -2FH HBA1 CBA HBA2 107.505 1.50 -2FH CBA CGA O1A 117.968 3.00 -2FH CBA CGA O2A 117.968 3.00 -2FH O1A CGA O2A 124.063 1.82 -2FH C3A CMA HMA1 109.572 1.50 -2FH C3A CMA HMA2 109.572 1.50 -2FH C3A CMA HMA3 109.572 1.50 -2FH HMA1 CMA HMA2 109.322 1.87 -2FH HMA1 CMA HMA3 109.322 1.87 -2FH HMA2 CMA HMA3 109.322 1.87 -2FH C1B NB C4B 105.796 3.00 -2FH CHB C1B NB 122.477 3.00 -2FH CHB C1B C2B 128.232 3.00 -2FH NB C1B C2B 109.291 1.50 -2FH C1B C2B C3B 108.186 3.00 -2FH C1B C2B CMB 126.778 1.50 -2FH C3B C2B CMB 125.036 3.00 -2FH C2B C3B C4B 107.432 3.00 -2FH C2B C3B CAB 125.770 3.00 -2FH C4B C3B CAB 126.798 3.00 -2FH CHC C4B NB 121.757 3.00 -2FH CHC C4B C3B 128.949 3.00 -2FH NB C4B C3B 109.294 2.29 -2FH C2B CMB HMB1 109.572 1.50 -2FH C2B CMB HMB2 109.572 1.50 -2FH C2B CMB HMB3 109.572 1.50 -2FH HMB1 CMB HMB2 109.322 1.87 -2FH HMB1 CMB HMB3 109.322 1.87 -2FH HMB2 CMB HMB3 109.322 1.87 -2FH C3B CAB CBB 127.109 3.00 -2FH C3B CAB HAB 116.019 1.61 -2FH CBB CAB HAB 116.872 2.59 -2FH CAB CBB HBB1 119.970 1.50 -2FH CAB CBB HBB2 119.970 1.50 -2FH HBB1 CBB HBB2 120.061 1.50 -2FH C1C NC C4C 105.796 3.00 -2FH CHC C1C NC 122.477 3.00 -2FH CHC C1C C2C 128.232 3.00 -2FH NC C1C C2C 109.291 1.50 -2FH C1C C2C C3C 108.186 3.00 -2FH C1C C2C CMC 126.778 1.50 -2FH C3C C2C CMC 125.036 3.00 -2FH C2C C3C C4C 107.432 3.00 -2FH C2C C3C CAC 125.770 3.00 -2FH C4C C3C CAC 126.798 3.00 -2FH CHD C4C NC 121.757 3.00 -2FH CHD C4C C3C 128.949 3.00 -2FH NC C4C C3C 109.294 2.29 -2FH C2C CMC HMC1 109.572 1.50 -2FH C2C CMC HMC2 109.572 1.50 -2FH C2C CMC HMC3 109.572 1.50 -2FH HMC1 CMC HMC2 109.322 1.87 -2FH HMC1 CMC HMC3 109.322 1.87 -2FH HMC2 CMC HMC3 109.322 1.87 -2FH C3C CAC CBC 127.109 3.00 -2FH C3C CAC HAC 116.019 1.61 -2FH CBC CAC HAC 116.872 2.59 -2FH CAC CBC HBC1 119.970 1.50 -2FH CAC CBC HBC2 119.970 1.50 -2FH HBC1 CBC HBC2 120.061 1.50 -2FH C1D ND C4D 106.184 1.50 -2FH CHD C1D ND 122.651 3.00 -2FH CHD C1D C2D 128.406 3.00 -2FH ND C1D C2D 108.943 1.50 -2FH C1D C2D C3D 108.832 3.00 -2FH C1D C2D CMD 126.524 1.50 -2FH C3D C2D CMD 124.644 3.00 -2FH C2D C3D C4D 107.553 3.00 -2FH C2D C3D CAD 127.540 1.50 -2FH C4D C3D CAD 124.908 3.00 -2FH CHA C4D ND 123.167 3.00 -2FH CHA C4D C3D 128.345 3.00 -2FH ND C4D C3D 108.488 1.50 -2FH C2D CMD HMD1 109.572 1.50 -2FH C2D CMD HMD2 109.572 1.50 -2FH C2D CMD HMD3 109.572 1.50 -2FH HMD1 CMD HMD2 109.322 1.87 -2FH HMD1 CMD HMD3 109.322 1.87 -2FH HMD2 CMD HMD3 109.322 1.87 -2FH C3D CAD CBD 113.932 3.00 -2FH C3D CAD HAD1 109.001 1.50 -2FH C3D CAD HAD2 109.001 1.50 -2FH CBD CAD HAD1 108.631 1.50 -2FH CBD CAD HAD2 108.631 1.50 -2FH HAD1 CAD HAD2 107.419 2.31 -2FH CAD CBD CGD 114.716 3.00 -2FH CAD CBD HBD1 108.790 1.50 -2FH CAD CBD HBD2 108.790 1.50 -2FH CGD CBD HBD1 108.586 1.50 -2FH CGD CBD HBD2 108.586 1.50 -2FH HBD1 CBD HBD2 107.505 1.50 -2FH CBD CGD O1D 117.968 3.00 -2FH CBD CGD O2D 117.968 3.00 -2FH O1D CGD O2D 124.063 1.82 -2FH CHA CG CD1 120.750 1.50 -2FH CHA CG CD2 120.750 1.50 -2FH CD1 CG CD2 118.500 1.50 -2FH CG CD1 CE1 120.559 1.50 -2FH CG CD1 HD1 119.717 1.50 -2FH CE1 CD1 HD1 119.724 1.50 -2FH CG CD2 CE2 120.559 1.50 -2FH CG CD2 HD2 119.717 1.50 -2FH CE2 CD2 HD2 119.724 1.50 -2FH CD1 CE1 CZ 120.230 1.50 -2FH CD1 CE1 HE1 119.830 1.50 -2FH CZ CE1 HE1 119.940 1.50 -2FH CD2 CE2 CZ 120.230 1.50 -2FH CD2 CE2 HE2 119.830 1.50 -2FH CZ CE2 HE2 119.940 1.50 -2FH CE1 CZ CE2 119.922 1.50 -2FH CE1 CZ HZ 120.039 1.50 -2FH CE2 CZ HZ 120.039 1.50 -2FH NA FE NB 90.0 5.0 -2FH NA FE NC 180.0 5.0 -2FH NA FE ND 90.0 5.0 -2FH NB FE NC 90.0 5.0 -2FH NB FE ND 180.0 5.0 -2FH NC FE ND 90.0 5.0 +2FH FE NA C1A 126.9080 5.0 +2FH FE NA C4A 126.9080 5.0 +2FH FE NB C1B 127.1020 5.0 +2FH FE NB C4B 127.1020 5.0 +2FH FE NC C1C 127.1020 5.0 +2FH FE NC C4C 127.1020 5.0 +2FH FE ND C1D 126.9080 5.0 +2FH FE ND C4D 126.9080 5.0 +2FH C1A CHA C4D 126.493 3.00 +2FH C1A CHA CG 116.754 3.00 +2FH C4D CHA CG 116.754 3.00 +2FH C4A CHB C1B 124.237 3.00 +2FH C4A CHB HHB 117.882 3.00 +2FH C1B CHB HHB 117.882 3.00 +2FH C4B CHC C1C 124.237 3.00 +2FH C4B CHC HHC 117.882 3.00 +2FH C1C CHC HHC 117.882 3.00 +2FH C4C CHD C1D 124.237 3.00 +2FH C4C CHD HHD 117.882 3.00 +2FH C1D CHD HHD 117.882 3.00 +2FH C1A NA C4A 106.184 1.50 +2FH CHA C1A NA 123.167 3.00 +2FH CHA C1A C2A 128.345 3.00 +2FH NA C1A C2A 108.488 1.50 +2FH C1A C2A C3A 107.553 3.00 +2FH C1A C2A CAA 124.908 3.00 +2FH C3A C2A CAA 127.540 1.50 +2FH C2A C3A C4A 108.832 3.00 +2FH C2A C3A CMA 124.644 3.00 +2FH C4A C3A CMA 126.524 1.50 +2FH CHB C4A NA 122.651 3.00 +2FH CHB C4A C3A 128.406 3.00 +2FH NA C4A C3A 108.943 1.50 +2FH C2A CAA CBA 113.932 3.00 +2FH C2A CAA HAA1 109.001 1.50 +2FH C2A CAA HAA2 109.001 1.50 +2FH CBA CAA HAA1 108.631 1.50 +2FH CBA CAA HAA2 108.631 1.50 +2FH HAA1 CAA HAA2 107.419 2.31 +2FH CAA CBA CGA 114.716 3.00 +2FH CAA CBA HBA1 108.790 1.50 +2FH CAA CBA HBA2 108.790 1.50 +2FH CGA CBA HBA1 108.586 1.50 +2FH CGA CBA HBA2 108.586 1.50 +2FH HBA1 CBA HBA2 107.505 1.50 +2FH CBA CGA O1A 117.968 3.00 +2FH CBA CGA O2A 117.968 3.00 +2FH O1A CGA O2A 124.063 1.82 +2FH C3A CMA HMA1 109.572 1.50 +2FH C3A CMA HMA2 109.572 1.50 +2FH C3A CMA HMA3 109.572 1.50 +2FH HMA1 CMA HMA2 109.322 1.87 +2FH HMA1 CMA HMA3 109.322 1.87 +2FH HMA2 CMA HMA3 109.322 1.87 +2FH C1B NB C4B 105.796 3.00 +2FH CHB C1B NB 122.477 3.00 +2FH CHB C1B C2B 128.232 3.00 +2FH NB C1B C2B 109.291 1.50 +2FH C1B C2B C3B 108.186 3.00 +2FH C1B C2B CMB 126.778 1.50 +2FH C3B C2B CMB 125.036 3.00 +2FH C2B C3B C4B 107.432 3.00 +2FH C2B C3B CAB 125.770 3.00 +2FH C4B C3B CAB 126.798 3.00 +2FH CHC C4B NB 121.757 3.00 +2FH CHC C4B C3B 128.949 3.00 +2FH NB C4B C3B 109.294 2.29 +2FH C2B CMB HMB1 109.572 1.50 +2FH C2B CMB HMB2 109.572 1.50 +2FH C2B CMB HMB3 109.572 1.50 +2FH HMB1 CMB HMB2 109.322 1.87 +2FH HMB1 CMB HMB3 109.322 1.87 +2FH HMB2 CMB HMB3 109.322 1.87 +2FH C3B CAB CBB 127.109 3.00 +2FH C3B CAB HAB 116.019 1.61 +2FH CBB CAB HAB 116.872 2.59 +2FH CAB CBB HBB1 119.970 1.50 +2FH CAB CBB HBB2 119.970 1.50 +2FH HBB1 CBB HBB2 120.061 1.50 +2FH C1C NC C4C 105.796 3.00 +2FH CHC C1C NC 122.477 3.00 +2FH CHC C1C C2C 128.232 3.00 +2FH NC C1C C2C 109.291 1.50 +2FH C1C C2C C3C 108.186 3.00 +2FH C1C C2C CMC 126.778 1.50 +2FH C3C C2C CMC 125.036 3.00 +2FH C2C C3C C4C 107.432 3.00 +2FH C2C C3C CAC 125.770 3.00 +2FH C4C C3C CAC 126.798 3.00 +2FH CHD C4C NC 121.757 3.00 +2FH CHD C4C C3C 128.949 3.00 +2FH NC C4C C3C 109.294 2.29 +2FH C2C CMC HMC1 109.572 1.50 +2FH C2C CMC HMC2 109.572 1.50 +2FH C2C CMC HMC3 109.572 1.50 +2FH HMC1 CMC HMC2 109.322 1.87 +2FH HMC1 CMC HMC3 109.322 1.87 +2FH HMC2 CMC HMC3 109.322 1.87 +2FH C3C CAC CBC 127.109 3.00 +2FH C3C CAC HAC 116.019 1.61 +2FH CBC CAC HAC 116.872 2.59 +2FH CAC CBC HBC1 119.970 1.50 +2FH CAC CBC HBC2 119.970 1.50 +2FH HBC1 CBC HBC2 120.061 1.50 +2FH C1D ND C4D 106.184 1.50 +2FH CHD C1D ND 122.651 3.00 +2FH CHD C1D C2D 128.406 3.00 +2FH ND C1D C2D 108.943 1.50 +2FH C1D C2D C3D 108.832 3.00 +2FH C1D C2D CMD 126.524 1.50 +2FH C3D C2D CMD 124.644 3.00 +2FH C2D C3D C4D 107.553 3.00 +2FH C2D C3D CAD 127.540 1.50 +2FH C4D C3D CAD 124.908 3.00 +2FH CHA C4D ND 123.167 3.00 +2FH CHA C4D C3D 128.345 3.00 +2FH ND C4D C3D 108.488 1.50 +2FH C2D CMD HMD1 109.572 1.50 +2FH C2D CMD HMD2 109.572 1.50 +2FH C2D CMD HMD3 109.572 1.50 +2FH HMD1 CMD HMD2 109.322 1.87 +2FH HMD1 CMD HMD3 109.322 1.87 +2FH HMD2 CMD HMD3 109.322 1.87 +2FH C3D CAD CBD 113.932 3.00 +2FH C3D CAD HAD1 109.001 1.50 +2FH C3D CAD HAD2 109.001 1.50 +2FH CBD CAD HAD1 108.631 1.50 +2FH CBD CAD HAD2 108.631 1.50 +2FH HAD1 CAD HAD2 107.419 2.31 +2FH CAD CBD CGD 114.716 3.00 +2FH CAD CBD HBD1 108.790 1.50 +2FH CAD CBD HBD2 108.790 1.50 +2FH CGD CBD HBD1 108.586 1.50 +2FH CGD CBD HBD2 108.586 1.50 +2FH HBD1 CBD HBD2 107.505 1.50 +2FH CBD CGD O1D 117.968 3.00 +2FH CBD CGD O2D 117.968 3.00 +2FH O1D CGD O2D 124.063 1.82 +2FH CHA CG CD1 120.750 1.50 +2FH CHA CG CD2 120.750 1.50 +2FH CD1 CG CD2 118.500 1.50 +2FH CG CD1 CE1 120.559 1.50 +2FH CG CD1 HD1 119.717 1.50 +2FH CE1 CD1 HD1 119.724 1.50 +2FH CG CD2 CE2 120.559 1.50 +2FH CG CD2 HD2 119.717 1.50 +2FH CE2 CD2 HD2 119.724 1.50 +2FH CD1 CE1 CZ 120.230 1.50 +2FH CD1 CE1 HE1 119.830 1.50 +2FH CZ CE1 HE1 119.940 1.50 +2FH CD2 CE2 CZ 120.230 1.50 +2FH CD2 CE2 HE2 119.830 1.50 +2FH CZ CE2 HE2 119.940 1.50 +2FH CE1 CZ CE2 119.922 1.50 +2FH CE1 CZ HZ 120.039 1.50 +2FH CE2 CZ HZ 120.039 1.50 +2FH NA FE NB 87.8 5.52 +2FH NA FE NC 157.26 7.8 +2FH NA FE ND 87.8 5.52 +2FH NB FE NC 87.8 5.52 +2FH NB FE ND 157.26 7.8 +2FH NC FE ND 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -565,92 +572,77 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2FH sp2_sp2_81 C3D C4D CHA C1A 180.000 5.0 2 -2FH sp2_sp2_84 ND C4D CHA CG 180.000 5.0 2 -2FH sp2_sp2_85 CD1 CG CHA C1A 180.000 5.0 2 -2FH sp2_sp2_88 CD2 CG CHA C4D 180.000 5.0 2 -2FH sp2_sp2_77 C2A C1A CHA C4D 180.000 5.0 2 -2FH sp2_sp2_80 NA C1A CHA CG 180.000 5.0 2 -2FH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -2FH const_15 C2B C1B NB C4B 0.000 0.0 1 -2FH const_115 C3B C4B NB C1B 0.000 0.0 1 -2FH const_17 NB C1B C2B C3B 0.000 0.0 1 -2FH const_20 CHB C1B C2B CMB 0.000 0.0 1 -2FH const_21 C1B C2B C3B C4B 0.000 0.0 1 -2FH const_24 CMB C2B C3B CAB 0.000 0.0 1 -2FH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -2FH const_25 C2B C3B C4B NB 0.000 0.0 1 -2FH const_28 CAB C3B C4B CHC 0.000 0.0 1 -2FH sp2_sp2_117 C2B C3B CAB CBB 180.000 5.0 2 -2FH sp2_sp2_120 C4B C3B CAB HAB 180.000 5.0 2 -2FH sp2_sp2_93 C2B C1B CHB C4A 180.000 5.0 2 -2FH sp2_sp2_96 NB C1B CHB HHB 180.000 5.0 2 -2FH sp2_sp2_89 C3A C4A CHB C1B 180.000 5.0 2 -2FH sp2_sp2_92 NA C4A CHB HHB 180.000 5.0 2 -2FH sp2_sp2_121 C3B CAB CBB HBB1 180.000 5.0 2 -2FH sp2_sp2_124 HAB CAB CBB HBB2 180.000 5.0 2 -2FH const_29 C2C C1C NC C4C 0.000 0.0 1 -2FH const_125 C3C C4C NC C1C 0.000 0.0 1 -2FH const_31 NC C1C C2C C3C 0.000 0.0 1 -2FH const_34 CHC C1C C2C CMC 0.000 0.0 1 -2FH const_35 C1C C2C C3C C4C 0.000 0.0 1 -2FH const_38 CMC C2C C3C CAC 0.000 0.0 1 -2FH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -2FH const_39 C2C C3C C4C NC 0.000 0.0 1 -2FH const_42 CAC C3C C4C CHD 0.000 0.0 1 -2FH sp2_sp2_127 C2C C3C CAC CBC 180.000 5.0 2 -2FH sp2_sp2_130 C4C C3C CAC HAC 180.000 5.0 2 -2FH sp2_sp2_131 C3C CAC CBC HBC1 180.000 5.0 2 -2FH sp2_sp2_134 HAC CAC CBC HBC2 180.000 5.0 2 -2FH sp2_sp2_97 C3B C4B CHC C1C 180.000 5.0 2 -2FH sp2_sp2_100 NB C4B CHC HHC 180.000 5.0 2 -2FH sp2_sp2_101 C2C C1C CHC C4B 180.000 5.0 2 -2FH sp2_sp2_104 NC C1C CHC HHC 180.000 5.0 2 -2FH const_43 C2D C1D ND C4D 0.000 0.0 1 -2FH const_135 C3D C4D ND C1D 0.000 0.0 1 -2FH const_45 ND C1D C2D C3D 0.000 0.0 1 -2FH const_48 CHD C1D C2D CMD 0.000 0.0 1 -2FH const_49 C1D C2D C3D C4D 0.000 0.0 1 -2FH const_52 CMD C2D C3D CAD 0.000 0.0 1 -2FH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -2FH const_53 C2D C3D C4D ND 0.000 0.0 1 -2FH const_56 CAD C3D C4D CHA 0.000 0.0 1 -2FH sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -2FH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -2FH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -2FH sp2_sp2_105 C3C C4C CHD C1D 180.000 5.0 2 -2FH sp2_sp2_108 NC C4C CHD HHD 180.000 5.0 2 -2FH sp2_sp2_109 C2D C1D CHD C4C 180.000 5.0 2 -2FH sp2_sp2_112 ND C1D CHD HHD 180.000 5.0 2 -2FH const_57 CE1 CD1 CG CD2 0.000 0.0 1 -2FH const_60 HD1 CD1 CG CHA 0.000 0.0 1 -2FH const_137 CE2 CD2 CG CD1 0.000 0.0 1 -2FH const_140 HD2 CD2 CG CHA 0.000 0.0 1 -2FH const_61 CG CD1 CE1 CZ 0.000 0.0 1 -2FH const_64 HD1 CD1 CE1 HE1 0.000 0.0 1 -2FH const_73 CG CD2 CE2 CZ 0.000 0.0 1 -2FH const_76 HD2 CD2 CE2 HE2 0.000 0.0 1 -2FH const_65 CD1 CE1 CZ CE2 0.000 0.0 1 -2FH const_68 HE1 CE1 CZ HZ 0.000 0.0 1 -2FH const_69 CD2 CE2 CZ CE1 0.000 0.0 1 -2FH const_72 HE2 CE2 CZ HZ 0.000 0.0 1 -2FH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -2FH const_113 C3A C4A NA C1A 0.000 0.0 1 -2FH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -2FH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -2FH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -2FH const_10 CAA C2A C3A CMA 0.000 0.0 1 -2FH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -2FH sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 -2FH const_11 C2A C3A C4A NA 0.000 0.0 1 -2FH const_14 CMA C3A C4A CHB 0.000 0.0 1 -2FH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +2FH sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +2FH sp2_sp2_2 CD1 CG CHA C1A 180.000 5.0 2 +2FH sp2_sp2_3 NA C1A CHA C4D 0.000 5.0 2 +2FH sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +2FH const_0 CHB C1B NB C4B 180.000 0.0 1 +2FH const_1 CHC C4B NB C1B 180.000 0.0 1 +2FH const_2 CHB C1B C2B CMB 0.000 0.0 1 +2FH const_3 CMB C2B C3B CAB 0.000 0.0 1 +2FH sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +2FH const_4 CAB C3B C4B CHC 0.000 0.0 1 +2FH sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +2FH sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +2FH sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +2FH sp2_sp2_7 C3B CAB CBB HBB1 180.000 5.0 2 +2FH const_5 CHC C1C NC C4C 180.000 0.0 1 +2FH const_6 CHD C4C NC C1C 180.000 0.0 1 +2FH const_7 CHC C1C C2C CMC 0.000 0.0 1 +2FH const_8 CMC C2C C3C CAC 0.000 0.0 1 +2FH sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +2FH const_9 CAC C3C C4C CHD 0.000 0.0 1 +2FH sp2_sp2_8 C2C C3C CAC CBC 180.000 5.0 2 +2FH sp2_sp2_9 C3C CAC CBC HBC1 180.000 5.0 2 +2FH sp2_sp2_10 NB C4B CHC C1C 0.000 5.0 2 +2FH sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +2FH const_10 CHD C1D ND C4D 180.000 0.0 1 +2FH const_11 CHA C4D ND C1D 180.000 0.0 1 +2FH const_12 CHD C1D C2D CMD 0.000 0.0 1 +2FH const_13 CMD C2D C3D CAD 0.000 0.0 1 +2FH sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +2FH const_14 CAD C3D C4D CHA 0.000 0.0 1 +2FH sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +2FH sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +2FH sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +2FH sp2_sp2_12 NC C4C CHD C1D 0.000 5.0 2 +2FH sp2_sp2_13 ND C1D CHD C4C 0.000 5.0 2 +2FH const_15 CE1 CD1 CG CHA 180.000 0.0 1 +2FH const_16 CE2 CD2 CG CHA 180.000 0.0 1 +2FH const_17 CG CD1 CE1 CZ 0.000 0.0 1 +2FH const_18 CG CD2 CE2 CZ 0.000 0.0 1 +2FH const_19 CD1 CE1 CZ CE2 0.000 0.0 1 +2FH const_20 CD2 CE2 CZ CE1 0.000 0.0 1 +2FH const_21 CHA C1A NA C4A 180.000 0.0 1 +2FH const_22 CHB C4A NA C1A 180.000 0.0 1 +2FH const_23 CHA C1A C2A CAA 0.000 0.0 1 +2FH const_24 CAA C2A C3A CMA 0.000 0.0 1 +2FH sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +2FH sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 +2FH const_25 CMA C3A C4A CHB 0.000 0.0 1 +2FH sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +2FH plan-16 FE 0.060 +2FH plan-16 NA 0.060 +2FH plan-16 C1A 0.060 +2FH plan-16 C4A 0.060 +2FH plan-17 FE 0.060 +2FH plan-17 NB 0.060 +2FH plan-17 C1B 0.060 +2FH plan-17 C4B 0.060 +2FH plan-18 FE 0.060 +2FH plan-18 NC 0.060 +2FH plan-18 C1C 0.060 +2FH plan-18 C4C 0.060 +2FH plan-19 FE 0.060 +2FH plan-19 ND 0.060 +2FH plan-19 C1D 0.060 +2FH plan-19 C4D 0.060 2FH plan-1 C1B 0.020 2FH plan-1 C2B 0.020 2FH plan-1 C3B 0.020 @@ -777,14 +769,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -2FH acedrg 290 "dictionary generator" -2FH acedrg_database 12 "data source" -2FH rdkit 2019.09.1 "Chemoinformatics tool" -2FH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2FH servalcat 0.4.62 'optimization tool' +2FH acedrg 311 'dictionary generator' +2FH 'acedrg_database' 12 'data source' +2FH rdkit 2019.09.1 'Chemoinformatics tool' +2FH servalcat 0.4.93 'optimization tool' +2FH metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2FJ.cif b/2/2FJ.cif new file mode 100644 index 0000000000..acbdcc76d6 --- /dev/null +++ b/2/2FJ.cif @@ -0,0 +1,1122 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +2FJ 2FJ . NON-POLYMER 122 78 . + +data_comp_2FJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +2FJ RU2 RU2 RU RU 0.00 35.769 16.261 32.665 +2FJ RU1 RU1 RU RU 0.00 40.921 26.475 27.215 +2FJ C1 C1 C CR16 0 38.470 25.148 25.924 +2FJ N1 N1 N NRD6 1 39.426 25.153 26.841 +2FJ C2 C2 C CR16 0 37.446 24.194 25.867 +2FJ N2 N2 N NRD6 1 41.374 25.175 28.719 +2FJ C3 C3 C CR16 0 37.418 23.200 26.809 +2FJ N3 N3 N NRD6 1 40.498 27.615 25.589 +2FJ C4 C4 C CR66 0 38.409 23.165 27.798 +2FJ N4 N4 N NRD6 1 42.127 25.515 25.879 +2FJ C5 C5 C CR66 0 39.403 24.173 27.774 +2FJ N5 N5 N NRD6 1 42.332 27.825 27.772 +2FJ C6 C6 C CR66 0 38.436 22.130 28.829 +2FJ N6 N6 N NRD6 1 39.767 27.585 28.489 +2FJ C7 C7 C CR16 0 42.335 25.185 29.631 +2FJ N7 N7 N NRD6 1 35.581 17.265 30.903 +2FJ C8 C8 C CR16 0 42.450 24.236 30.656 +2FJ N8 N8 N NRD6 0 37.493 21.195 28.836 +2FJ C9 C9 C CR16 0 41.524 23.230 30.730 +2FJ N9 N9 N NRD6 1 37.550 17.248 32.754 +2FJ C10 C10 C CR66 0 40.493 23.176 29.784 +2FJ N10 N10 N NRD6 0 39.513 21.198 30.756 +2FJ C11 C11 C CR66 0 40.459 24.181 28.785 +2FJ N11 N11 N NRD6 1 33.905 15.472 32.545 +2FJ C12 C12 C CR66 0 39.469 22.132 29.812 +2FJ N12 N12 N NRD6 1 34.755 17.765 33.644 +2FJ C13 C13 C CR16 0 39.627 28.632 25.479 +2FJ N13 N13 N NRD6 1 36.687 14.667 31.795 +2FJ C14 C14 C CR16 0 39.480 29.390 24.344 +2FJ N14 N14 N NRD6 1 36.109 15.189 34.353 +2FJ C15 C15 C CR16 0 40.258 29.092 23.257 +2FJ C16 C16 C CR16 0 41.160 28.052 23.331 +2FJ C17 C17 C CR6 0 41.263 27.312 24.514 +2FJ C18 C18 C CR16 0 42.949 24.472 26.092 +2FJ C19 C19 C CR16 0 43.880 24.038 25.182 +2FJ C20 C20 C CR16 0 43.975 24.694 23.984 +2FJ C21 C21 C CR16 0 43.142 25.763 23.727 +2FJ C22 C22 C CR6 0 42.214 26.163 24.696 +2FJ C23 C23 C CR16 0 43.623 27.885 27.407 +2FJ C24 C24 C CR16 0 44.463 28.918 27.741 +2FJ C25 C25 C CR16 0 43.963 29.946 28.496 +2FJ C26 C26 C CR16 0 42.644 29.916 28.895 +2FJ C27 C27 C CR6 0 41.835 28.837 28.521 +2FJ C28 C28 C CR16 0 38.471 27.421 28.809 +2FJ C29 C29 C CR16 0 37.739 28.339 29.521 +2FJ C30 C30 C CR16 0 38.361 29.485 29.938 +2FJ C31 C31 C CR16 0 39.691 29.686 29.634 +2FJ C32 C32 C CR6 0 40.387 28.712 28.908 +2FJ C33 C33 C CR16 0 34.620 17.262 29.992 +2FJ C34 C34 C CR16 0 34.513 18.209 28.965 +2FJ C35 C35 C CR16 0 35.457 19.197 28.880 +2FJ C36 C36 C CR66 0 36.498 19.233 29.816 +2FJ C37 C37 C CR66 0 36.521 18.235 30.819 +2FJ C38 C38 C CR66 0 37.532 20.265 29.783 +2FJ C39 C39 C CR16 0 38.514 17.235 33.662 +2FJ C40 C40 C CR16 0 39.548 18.179 33.718 +2FJ C41 C41 C CR16 0 39.582 19.177 32.781 +2FJ C42 C42 C CR66 0 38.587 19.227 31.796 +2FJ C43 C43 C CR66 0 37.584 18.228 31.820 +2FJ C44 C44 C CR66 0 38.566 20.265 30.765 +2FJ C45 C45 C CR16 0 33.526 14.326 31.956 +2FJ C46 C46 C CR16 0 32.216 13.937 31.818 +2FJ C47 C47 C CR16 0 31.237 14.756 32.313 +2FJ C48 C48 C CR16 0 31.588 15.939 32.929 +2FJ C49 C49 C CR6 0 32.940 16.282 33.044 +2FJ C50 C50 C CR16 0 35.237 18.881 34.222 +2FJ C51 C51 C CR16 0 34.454 19.810 34.860 +2FJ C52 C52 C CR16 0 33.104 19.593 34.918 +2FJ C53 C53 C CR16 0 32.573 18.459 34.340 +2FJ C54 C54 C CR6 0 33.421 17.549 33.695 +2FJ C55 C55 C CR16 0 36.943 14.452 30.493 +2FJ C56 C56 C CR16 0 37.432 13.269 29.998 +2FJ C57 C57 C CR16 0 37.681 12.248 30.876 +2FJ C58 C58 C CR16 0 37.434 12.434 32.220 +2FJ C59 C59 C CR6 0 36.938 13.664 32.668 +2FJ C60 C60 C CR16 0 35.821 15.511 35.625 +2FJ C61 C61 C CR16 0 36.027 14.669 36.689 +2FJ C62 C62 C CR16 0 36.558 13.430 36.447 +2FJ C63 C63 C CR16 0 36.868 13.065 35.154 +2FJ C64 C64 C CR6 0 36.633 13.965 34.108 +2FJ H1 H1 H H 0 38.480 25.827 25.273 +2FJ H2 H2 H H 0 36.791 24.237 25.193 +2FJ H3 H3 H H 0 36.737 22.549 26.786 +2FJ H4 H4 H H 0 42.977 25.872 29.588 +2FJ H5 H5 H H 0 43.152 24.291 31.280 +2FJ H6 H6 H H 0 41.585 22.583 31.413 +2FJ H7 H7 H H 0 39.092 28.840 26.226 +2FJ H8 H8 H H 0 38.858 30.098 24.315 +2FJ H9 H9 H H 0 40.178 29.594 22.462 +2FJ H10 H10 H H 0 41.693 27.844 22.585 +2FJ H11 H11 H H 0 42.888 24.018 26.914 +2FJ H12 H12 H H 0 44.439 23.304 25.378 +2FJ H13 H13 H H 0 44.604 24.418 23.338 +2FJ H14 H14 H H 0 43.208 26.217 22.906 +2FJ H15 H15 H H 0 43.970 27.181 26.887 +2FJ H16 H16 H H 0 45.363 28.919 27.458 +2FJ H17 H17 H H 0 44.516 30.669 28.743 +2FJ H18 H18 H H 0 42.299 30.620 29.414 +2FJ H19 H19 H H 0 38.039 26.636 28.524 +2FJ H20 H20 H H 0 36.830 28.182 29.718 +2FJ H21 H21 H H 0 37.884 30.134 30.430 +2FJ H22 H22 H H 0 40.119 30.472 29.920 +2FJ H23 H23 H H 0 33.966 16.587 30.043 +2FJ H24 H24 H H 0 33.805 18.164 28.346 +2FJ H25 H25 H H 0 35.402 19.843 28.196 +2FJ H26 H26 H H 0 38.498 16.554 34.312 +2FJ H27 H27 H H 0 40.206 18.126 34.388 +2FJ H28 H28 H H 0 40.271 19.819 32.802 +2FJ H29 H29 H H 0 34.196 13.760 31.613 +2FJ H30 H30 H H 0 31.998 13.124 31.393 +2FJ H31 H31 H H 0 30.329 14.515 32.234 +2FJ H32 H32 H H 0 30.917 16.502 33.270 +2FJ H33 H33 H H 0 36.164 19.034 34.186 +2FJ H34 H34 H H 0 34.838 20.578 35.249 +2FJ H35 H35 H H 0 32.540 20.213 35.350 +2FJ H36 H36 H H 0 31.646 18.308 34.378 +2FJ H37 H37 H H 0 36.773 15.151 29.886 +2FJ H38 H38 H H 0 37.593 13.164 29.075 +2FJ H39 H39 H H 0 38.018 11.424 30.566 +2FJ H40 H40 H H 0 37.604 11.734 32.825 +2FJ H41 H41 H H 0 35.455 16.360 35.796 +2FJ H42 H42 H H 0 35.808 14.938 37.566 +2FJ H43 H43 H H 0 36.711 12.830 37.158 +2FJ H44 H44 H H 0 37.233 12.215 34.985 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +2FJ C1 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2FJ N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2FJ C2 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2FJ N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2FJ C3 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2FJ N3 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2FJ N4 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C5 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2FJ N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2FJ N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C7 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2FJ N7 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2FJ C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2FJ N8 N[6a](C[6a,6a]C[6a,6a]2)2{1|N<2>,6|C<3>} +2FJ C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2FJ N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +2FJ C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2FJ N10 N[6a](C[6a,6a]C[6a,6a]2)2{1|N<2>,6|C<3>} +2FJ C11 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2FJ N11 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C12 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2FJ N12 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +2FJ C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C17 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C21 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C25 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C27 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C30 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C31 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C33 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2FJ C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2FJ C35 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2FJ C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2FJ C37 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2FJ C38 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2FJ C39 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2FJ C40 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +2FJ C41 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +2FJ C42 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +2FJ C43 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +2FJ C44 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +2FJ C45 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C46 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C47 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C48 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C49 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C50 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C51 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C52 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C53 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C54 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C55 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C56 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C57 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C58 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C59 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +2FJ C61 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +2FJ C62 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +2FJ C63 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +2FJ C64 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +2FJ H1 H(C[6a]C[6a]N[6a]) +2FJ H2 H(C[6a]C[6a]2) +2FJ H3 H(C[6a]C[6a,6a]C[6a]) +2FJ H4 H(C[6a]C[6a]N[6a]) +2FJ H5 H(C[6a]C[6a]2) +2FJ H6 H(C[6a]C[6a,6a]C[6a]) +2FJ H7 H(C[6a]C[6a]N[6a]) 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0.0183 +2FJ C3 H3 SINGLE n 1.085 0.0150 0.943 0.0165 +2FJ C7 H4 SINGLE n 1.085 0.0150 0.942 0.0200 +2FJ C8 H5 SINGLE n 1.085 0.0150 0.941 0.0183 +2FJ C9 H6 SINGLE n 1.085 0.0150 0.943 0.0165 +2FJ C13 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C14 H8 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C15 H9 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C16 H10 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C18 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C19 H12 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C20 H13 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C21 H14 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C23 H15 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C24 H16 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C25 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C26 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C28 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C29 H20 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C30 H21 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C31 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C33 H23 SINGLE n 1.085 0.0150 0.942 0.0200 +2FJ C34 H24 SINGLE n 1.085 0.0150 0.941 0.0183 +2FJ C35 H25 SINGLE n 1.085 0.0150 0.943 0.0165 +2FJ C39 H26 SINGLE n 1.085 0.0150 0.942 0.0200 +2FJ C40 H27 SINGLE n 1.085 0.0150 0.941 0.0183 +2FJ C41 H28 SINGLE n 1.085 0.0150 0.943 0.0165 +2FJ C45 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C46 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C47 H31 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C48 H32 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C50 H33 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C51 H34 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C52 H35 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C53 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C55 H37 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C56 H38 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C57 H39 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C58 H40 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C60 H41 SINGLE n 1.085 0.0150 0.944 0.0200 +2FJ C61 H42 SINGLE n 1.085 0.0150 0.943 0.0187 +2FJ C62 H43 SINGLE n 1.085 0.0150 0.943 0.0195 +2FJ C63 H44 SINGLE n 1.085 0.0150 0.944 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +2FJ RU2 N7 C33 121.4075 5.0 +2FJ RU2 N7 C37 121.4075 5.0 +2FJ RU2 N12 C54 121.2895 5.0 +2FJ RU2 N12 C50 121.2895 5.0 +2FJ RU2 N13 C55 121.2895 5.0 +2FJ RU2 N13 C59 121.2895 5.0 +2FJ RU2 N9 C43 121.4075 5.0 +2FJ RU2 N9 C39 121.4075 5.0 +2FJ RU2 N11 C45 121.2895 5.0 +2FJ RU2 N11 C49 121.2895 5.0 +2FJ RU2 N14 C64 121.2895 5.0 +2FJ RU2 N14 C60 121.2895 5.0 +2FJ RU1 N1 C1 121.4075 5.0 +2FJ RU1 N1 C5 121.4075 5.0 +2FJ RU1 N5 C23 121.2895 5.0 +2FJ RU1 N5 C27 121.2895 5.0 +2FJ RU1 N4 C22 121.2895 5.0 +2FJ RU1 N4 C18 121.2895 5.0 +2FJ RU1 N3 C17 121.2895 5.0 +2FJ RU1 N3 C13 121.2895 5.0 +2FJ RU1 N2 C11 121.4075 5.0 +2FJ RU1 N2 C7 121.4075 5.0 +2FJ RU1 N6 C28 121.2895 5.0 +2FJ RU1 N6 C32 121.2895 5.0 +2FJ C2 C1 N1 124.071 1.50 +2FJ C2 C1 H1 118.169 1.50 +2FJ N1 C1 H1 117.760 1.50 +2FJ C1 N1 C5 117.185 1.50 +2FJ C1 C2 C3 118.678 1.50 +2FJ C1 C2 H2 120.472 1.50 +2FJ C3 C2 H2 120.851 1.50 +2FJ C11 N2 C7 117.185 1.50 +2FJ C2 C3 C4 119.240 1.50 +2FJ C2 C3 H3 120.391 1.50 +2FJ C4 C3 H3 120.369 1.50 +2FJ C17 N3 C13 117.421 1.50 +2FJ C3 C4 C5 118.239 1.50 +2FJ C3 C4 C6 121.337 1.50 +2FJ C5 C4 C6 120.424 1.50 +2FJ C22 N4 C18 117.421 1.50 +2FJ N1 C5 C4 122.586 1.50 +2FJ N1 C5 C11 117.460 1.50 +2FJ C4 C5 C11 119.954 1.50 +2FJ C23 N5 C27 117.421 1.50 +2FJ C4 C6 N8 119.233 1.50 +2FJ C4 C6 C12 119.623 1.50 +2FJ N8 C6 C12 121.144 1.50 +2FJ C28 N6 C32 117.421 1.50 +2FJ N2 C7 C8 124.071 1.50 +2FJ N2 C7 H4 117.760 1.50 +2FJ C8 C7 H4 118.169 1.50 +2FJ C33 N7 C37 117.185 1.50 +2FJ C7 C8 C9 118.678 1.50 +2FJ C7 C8 H5 120.472 1.50 +2FJ C9 C8 H5 120.851 1.50 +2FJ C6 N8 C38 117.711 1.50 +2FJ C10 C9 C8 119.240 1.50 +2FJ C10 C9 H6 120.369 1.50 +2FJ C8 C9 H6 120.391 1.50 +2FJ C43 N9 C39 117.185 1.50 +2FJ C11 C10 C12 120.424 1.50 +2FJ C11 C10 C9 118.239 1.50 +2FJ C12 C10 C9 121.337 1.50 +2FJ C12 N10 C44 117.711 1.50 +2FJ C5 C11 N2 117.460 1.50 +2FJ C5 C11 C10 119.954 1.50 +2FJ N2 C11 C10 122.586 1.50 +2FJ C45 N11 C49 117.421 1.50 +2FJ C6 C12 C10 119.623 1.50 +2FJ C6 C12 N10 121.144 1.50 +2FJ C10 C12 N10 119.233 1.50 +2FJ C54 N12 C50 117.421 1.50 +2FJ C14 C13 N3 123.665 1.50 +2FJ C14 C13 H7 118.470 1.50 +2FJ N3 C13 H7 117.868 1.86 +2FJ C55 N13 C59 117.421 1.50 +2FJ C15 C14 C13 118.494 1.50 +2FJ C15 C14 H8 120.818 1.50 +2FJ C13 C14 H8 120.683 1.50 +2FJ C64 N14 C60 117.421 1.50 +2FJ C16 C15 C14 119.277 1.50 +2FJ C16 C15 H9 120.268 1.50 +2FJ C14 C15 H9 120.455 1.50 +2FJ C15 C16 C17 119.060 1.50 +2FJ C15 C16 H10 120.573 1.50 +2FJ C17 C16 H10 120.367 1.50 +2FJ C16 C17 C22 121.334 1.50 +2FJ C16 C17 N3 122.085 1.50 +2FJ C22 C17 N3 116.581 1.50 +2FJ C19 C18 N4 123.665 1.50 +2FJ C19 C18 H11 118.470 1.50 +2FJ N4 C18 H11 117.868 1.86 +2FJ C20 C19 C18 118.494 1.50 +2FJ C20 C19 H12 120.818 1.50 +2FJ C18 C19 H12 120.683 1.50 +2FJ C21 C20 C19 119.277 1.50 +2FJ C21 C20 H13 120.268 1.50 +2FJ C19 C20 H13 120.455 1.50 +2FJ C20 C21 C22 119.060 1.50 +2FJ C20 C21 H14 120.573 1.50 +2FJ C22 C21 H14 120.367 1.50 +2FJ C21 C22 C17 121.334 1.50 +2FJ C21 C22 N4 122.085 1.50 +2FJ C17 C22 N4 116.581 1.50 +2FJ N5 C23 C24 123.665 1.50 +2FJ N5 C23 H15 117.868 1.86 +2FJ C24 C23 H15 118.470 1.50 +2FJ C23 C24 C25 118.494 1.50 +2FJ C23 C24 H16 120.683 1.50 +2FJ C25 C24 H16 120.818 1.50 +2FJ C24 C25 C26 119.277 1.50 +2FJ C24 C25 H17 120.455 1.50 +2FJ C26 C25 H17 120.268 1.50 +2FJ C27 C26 C25 119.060 1.50 +2FJ C27 C26 H18 120.367 1.50 +2FJ C25 C26 H18 120.573 1.50 +2FJ N5 C27 C32 116.581 1.50 +2FJ N5 C27 C26 122.085 1.50 +2FJ C32 C27 C26 121.334 1.50 +2FJ N6 C28 C29 123.665 1.50 +2FJ N6 C28 H19 117.868 1.86 +2FJ C29 C28 H19 118.470 1.50 +2FJ C28 C29 C30 118.494 1.50 +2FJ C28 C29 H20 120.683 1.50 +2FJ C30 C29 H20 120.818 1.50 +2FJ C29 C30 C31 119.277 1.50 +2FJ C29 C30 H21 120.455 1.50 +2FJ C31 C30 H21 120.268 1.50 +2FJ C32 C31 C30 119.060 1.50 +2FJ C32 C31 H22 120.367 1.50 +2FJ C30 C31 H22 120.573 1.50 +2FJ N6 C32 C27 116.581 1.50 +2FJ N6 C32 C31 122.085 1.50 +2FJ C27 C32 C31 121.334 1.50 +2FJ C34 C33 N7 124.071 1.50 +2FJ C34 C33 H23 118.169 1.50 +2FJ N7 C33 H23 117.760 1.50 +2FJ C35 C34 C33 118.678 1.50 +2FJ C35 C34 H24 120.851 1.50 +2FJ C33 C34 H24 120.472 1.50 +2FJ C34 C35 C36 119.240 1.50 +2FJ C34 C35 H25 120.391 1.50 +2FJ C36 C35 H25 120.369 1.50 +2FJ C35 C36 C38 121.337 1.50 +2FJ C35 C36 C37 118.239 1.50 +2FJ C38 C36 C37 120.424 1.50 +2FJ C36 C37 N7 122.586 1.50 +2FJ C36 C37 C43 119.954 1.50 +2FJ N7 C37 C43 117.460 1.50 +2FJ N8 C38 C36 119.233 1.50 +2FJ N8 C38 C44 121.144 1.50 +2FJ C36 C38 C44 119.623 1.50 +2FJ N9 C39 C40 124.071 1.50 +2FJ N9 C39 H26 117.760 1.50 +2FJ C40 C39 H26 118.169 1.50 +2FJ C41 C40 C39 118.678 1.50 +2FJ C41 C40 H27 120.851 1.50 +2FJ C39 C40 H27 120.472 1.50 +2FJ C42 C41 C40 119.240 1.50 +2FJ C42 C41 H28 120.369 1.50 +2FJ C40 C41 H28 120.391 1.50 +2FJ C44 C42 C43 120.424 1.50 +2FJ C44 C42 C41 121.337 1.50 +2FJ C43 C42 C41 118.239 1.50 +2FJ C37 C43 C42 119.954 1.50 +2FJ C37 C43 N9 117.460 1.50 +2FJ C42 C43 N9 122.586 1.50 +2FJ C38 C44 N10 121.144 1.50 +2FJ C38 C44 C42 119.623 1.50 +2FJ N10 C44 C42 119.233 1.50 +2FJ C46 C45 N11 123.665 1.50 +2FJ C46 C45 H29 118.470 1.50 +2FJ N11 C45 H29 117.868 1.86 +2FJ C45 C46 C47 118.494 1.50 +2FJ C45 C46 H30 120.683 1.50 +2FJ C47 C46 H30 120.818 1.50 +2FJ C46 C47 C48 119.277 1.50 +2FJ C46 C47 H31 120.455 1.50 +2FJ C48 C47 H31 120.268 1.50 +2FJ C47 C48 C49 119.060 1.50 +2FJ C47 C48 H32 120.573 1.50 +2FJ C49 C48 H32 120.367 1.50 +2FJ N11 C49 C48 122.085 1.50 +2FJ N11 C49 C54 116.581 1.50 +2FJ C48 C49 C54 121.334 1.50 +2FJ N12 C50 C51 123.665 1.50 +2FJ N12 C50 H33 117.868 1.86 +2FJ C51 C50 H33 118.470 1.50 +2FJ C50 C51 C52 118.494 1.50 +2FJ C50 C51 H34 120.683 1.50 +2FJ C52 C51 H34 120.818 1.50 +2FJ C53 C52 C51 119.277 1.50 +2FJ C53 C52 H35 120.268 1.50 +2FJ C51 C52 H35 120.455 1.50 +2FJ C54 C53 C52 119.060 1.50 +2FJ C54 C53 H36 120.367 1.50 +2FJ C52 C53 H36 120.573 1.50 +2FJ C49 C54 N12 116.581 1.50 +2FJ C49 C54 C53 121.334 1.50 +2FJ N12 C54 C53 122.085 1.50 +2FJ C56 C55 N13 123.665 1.50 +2FJ C56 C55 H37 118.470 1.50 +2FJ N13 C55 H37 117.868 1.86 +2FJ C55 C56 C57 118.494 1.50 +2FJ C55 C56 H38 120.683 1.50 +2FJ C57 C56 H38 120.818 1.50 +2FJ C56 C57 C58 119.277 1.50 +2FJ C56 C57 H39 120.455 1.50 +2FJ C58 C57 H39 120.268 1.50 +2FJ C57 C58 C59 119.060 1.50 +2FJ C57 C58 H40 120.573 1.50 +2FJ C59 C58 H40 120.367 1.50 +2FJ N13 C59 C58 122.085 1.50 +2FJ N13 C59 C64 116.581 1.50 +2FJ C58 C59 C64 121.334 1.50 +2FJ N14 C60 C61 123.665 1.50 +2FJ N14 C60 H41 117.868 1.86 +2FJ C61 C60 H41 118.470 1.50 +2FJ C60 C61 C62 118.494 1.50 +2FJ C60 C61 H42 120.683 1.50 +2FJ C62 C61 H42 120.818 1.50 +2FJ C63 C62 C61 119.277 1.50 +2FJ C63 C62 H43 120.268 1.50 +2FJ C61 C62 H43 120.455 1.50 +2FJ C64 C63 C62 119.060 1.50 +2FJ C64 C63 H44 120.367 1.50 +2FJ C62 C63 H44 120.573 1.50 +2FJ C59 C64 N14 116.581 1.50 +2FJ C59 C64 C63 121.334 1.50 +2FJ N14 C64 C63 122.085 1.50 +2FJ N1 RU1 N4 90.0 2.69 +2FJ N1 RU1 N3 90.0 2.69 +2FJ N1 RU1 N2 90.0 2.69 +2FJ N1 RU1 N5 180.0 3.12 +2FJ N1 RU1 N6 90.0 2.69 +2FJ N4 RU1 N3 90.0 2.69 +2FJ N4 RU1 N2 90.0 2.69 +2FJ N4 RU1 N5 90.0 2.69 +2FJ N4 RU1 N6 180.0 3.12 +2FJ N3 RU1 N2 180.0 3.12 +2FJ N3 RU1 N5 90.0 2.69 +2FJ N3 RU1 N6 90.0 2.69 +2FJ N2 RU1 N5 90.0 2.69 +2FJ N2 RU1 N6 90.0 2.69 +2FJ N5 RU1 N6 90.0 2.69 +2FJ N11 RU2 N13 90.0 2.69 +2FJ N11 RU2 N7 90.0 2.69 +2FJ N11 RU2 N9 180.0 3.12 +2FJ N11 RU2 N14 90.0 2.69 +2FJ N11 RU2 N12 90.0 2.69 +2FJ N13 RU2 N7 90.0 2.69 +2FJ N13 RU2 N9 90.0 2.69 +2FJ N13 RU2 N14 90.0 2.69 +2FJ N13 RU2 N12 180.0 3.12 +2FJ N7 RU2 N9 90.0 2.69 +2FJ N7 RU2 N14 180.0 3.12 +2FJ N7 RU2 N12 90.0 2.69 +2FJ N9 RU2 N14 90.0 2.69 +2FJ N9 RU2 N12 90.0 2.69 +2FJ N14 RU2 N12 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +2FJ const_0 C2 C1 N1 C5 0.000 0.0 1 +2FJ const_1 N1 C1 C2 C3 0.000 0.0 1 +2FJ const_2 C4 C6 N8 C38 180.000 0.0 1 +2FJ const_3 C10 C12 C6 C4 0.000 0.0 1 +2FJ const_4 C29 C28 N6 C32 0.000 0.0 1 +2FJ const_5 C27 C32 N6 C28 180.000 0.0 1 +2FJ const_6 N2 C7 C8 C9 0.000 0.0 1 +2FJ const_7 C34 C33 N7 C37 0.000 0.0 1 +2FJ const_8 C36 C37 N7 C33 0.000 0.0 1 +2FJ const_9 C7 C8 C9 C10 0.000 0.0 1 +2FJ const_10 C36 C38 N8 C6 180.000 0.0 1 +2FJ const_11 C11 C10 C9 C8 0.000 0.0 1 +2FJ const_12 C40 C39 N9 C43 0.000 0.0 1 +2FJ const_13 C37 C43 N9 C39 180.000 0.0 1 +2FJ const_14 C12 C10 C11 C5 0.000 0.0 1 +2FJ const_15 C11 C10 C12 C6 0.000 0.0 1 +2FJ const_16 C6 C12 N10 C44 0.000 0.0 1 +2FJ const_17 C38 C44 N10 C12 0.000 0.0 1 +2FJ const_18 C4 C5 N1 C1 0.000 0.0 1 +2FJ const_19 C46 C45 N11 C49 0.000 0.0 1 +2FJ const_20 C48 C49 N11 C45 0.000 0.0 1 +2FJ const_21 C51 C50 N12 C54 0.000 0.0 1 +2FJ const_22 C49 C54 N12 C50 180.000 0.0 1 +2FJ const_23 N3 C13 C14 C15 0.000 0.0 1 +2FJ const_24 C56 C55 N13 C59 0.000 0.0 1 +2FJ const_25 C58 C59 N13 C55 0.000 0.0 1 +2FJ const_26 C13 C14 C15 C16 0.000 0.0 1 +2FJ const_27 C61 C60 N14 C64 0.000 0.0 1 +2FJ const_28 C59 C64 N14 C60 180.000 0.0 1 +2FJ const_29 C14 C15 C16 C17 0.000 0.0 1 +2FJ const_30 C15 C16 C17 C22 180.000 0.0 1 +2FJ const_31 C1 C2 C3 C4 0.000 0.0 1 +2FJ sp2_sp2_1 C16 C17 C22 C21 180.000 5.0 2 +2FJ const_32 N4 C18 C19 C20 0.000 0.0 1 +2FJ const_33 C18 C19 C20 C21 0.000 0.0 1 +2FJ const_34 C19 C20 C21 C22 0.000 0.0 1 +2FJ const_35 C20 C21 C22 C17 180.000 0.0 1 +2FJ const_36 N5 C23 C24 C25 0.000 0.0 1 +2FJ const_37 C23 C24 C25 C26 0.000 0.0 1 +2FJ const_38 C24 C25 C26 C27 0.000 0.0 1 +2FJ const_39 C25 C26 C27 N5 0.000 0.0 1 +2FJ const_40 C8 C7 N2 C11 0.000 0.0 1 +2FJ const_41 C5 C11 N2 C7 180.000 0.0 1 +2FJ sp2_sp2_2 N5 C27 C32 N6 180.000 5.0 2 +2FJ const_42 N6 C28 C29 C30 0.000 0.0 1 +2FJ const_43 C28 C29 C30 C31 0.000 0.0 1 +2FJ const_44 C29 C30 C31 C32 0.000 0.0 1 +2FJ const_45 C30 C31 C32 N6 0.000 0.0 1 +2FJ const_46 N7 C33 C34 C35 0.000 0.0 1 +2FJ const_47 C33 C34 C35 C36 0.000 0.0 1 +2FJ const_48 C34 C35 C36 C38 180.000 0.0 1 +2FJ const_49 C35 C36 C37 N7 0.000 0.0 1 +2FJ const_50 C35 C36 C38 N8 0.000 0.0 1 +2FJ const_51 C2 C3 C4 C5 0.000 0.0 1 +2FJ const_52 C36 C37 C43 C42 0.000 0.0 1 +2FJ const_53 N8 C38 C44 N10 0.000 0.0 1 +2FJ const_54 N9 C39 C40 C41 0.000 0.0 1 +2FJ const_55 C39 C40 C41 C42 0.000 0.0 1 +2FJ const_56 C40 C41 C42 C44 180.000 0.0 1 +2FJ const_57 C44 C42 C43 C37 0.000 0.0 1 +2FJ const_58 C43 C42 C44 C38 0.000 0.0 1 +2FJ const_59 N11 C45 C46 C47 0.000 0.0 1 +2FJ const_60 C45 C46 C47 C48 0.000 0.0 1 +2FJ const_61 C14 C13 N3 C17 0.000 0.0 1 +2FJ const_62 C16 C17 N3 C13 0.000 0.0 1 +2FJ const_63 C46 C47 C48 C49 0.000 0.0 1 +2FJ const_64 C47 C48 C49 N11 0.000 0.0 1 +2FJ sp2_sp2_3 N11 C49 C54 N12 180.000 5.0 2 +2FJ const_65 N12 C50 C51 C52 0.000 0.0 1 +2FJ const_66 C50 C51 C52 C53 0.000 0.0 1 +2FJ const_67 C51 C52 C53 C54 0.000 0.0 1 +2FJ const_68 C52 C53 C54 C49 180.000 0.0 1 +2FJ const_69 N13 C55 C56 C57 0.000 0.0 1 +2FJ const_70 C55 C56 C57 C58 0.000 0.0 1 +2FJ const_71 C3 C4 C6 N8 0.000 0.0 1 +2FJ const_72 C3 C4 C5 N1 0.000 0.0 1 +2FJ const_73 C56 C57 C58 C59 0.000 0.0 1 +2FJ const_74 C57 C58 C59 N13 0.000 0.0 1 +2FJ sp2_sp2_4 N13 C59 C64 N14 180.000 5.0 2 +2FJ const_75 N14 C60 C61 C62 0.000 0.0 1 +2FJ const_76 C60 C61 C62 C63 0.000 0.0 1 +2FJ const_77 C61 C62 C63 C64 0.000 0.0 1 +2FJ const_78 C62 C63 C64 C59 180.000 0.0 1 +2FJ const_79 C19 C18 N4 C22 0.000 0.0 1 +2FJ const_80 C21 C22 N4 C18 0.000 0.0 1 +2FJ const_81 N2 C11 C5 N1 0.000 0.0 1 +2FJ const_82 C24 C23 N5 C27 0.000 0.0 1 +2FJ const_83 C32 C27 N5 C23 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +2FJ plan-16 RU2 0.060 +2FJ plan-16 N7 0.060 +2FJ plan-16 C33 0.060 +2FJ plan-16 C37 0.060 +2FJ plan-17 RU2 0.060 +2FJ plan-17 N12 0.060 +2FJ plan-17 C54 0.060 +2FJ plan-17 C50 0.060 +2FJ plan-18 RU2 0.060 +2FJ plan-18 N13 0.060 +2FJ plan-18 C55 0.060 +2FJ plan-18 C59 0.060 +2FJ plan-19 RU2 0.060 +2FJ plan-19 N9 0.060 +2FJ plan-19 C43 0.060 +2FJ plan-19 C39 0.060 +2FJ plan-20 RU2 0.060 +2FJ plan-20 N11 0.060 +2FJ plan-20 C45 0.060 +2FJ plan-20 C49 0.060 +2FJ plan-21 RU2 0.060 +2FJ plan-21 N14 0.060 +2FJ plan-21 C64 0.060 +2FJ plan-21 C60 0.060 +2FJ plan-22 RU1 0.060 +2FJ plan-22 N1 0.060 +2FJ plan-22 C1 0.060 +2FJ plan-22 C5 0.060 +2FJ plan-23 RU1 0.060 +2FJ plan-23 N5 0.060 +2FJ plan-23 C23 0.060 +2FJ plan-23 C27 0.060 +2FJ plan-24 RU1 0.060 +2FJ plan-24 N4 0.060 +2FJ plan-24 C22 0.060 +2FJ plan-24 C18 0.060 +2FJ plan-25 RU1 0.060 +2FJ plan-25 N3 0.060 +2FJ plan-25 C17 0.060 +2FJ plan-25 C13 0.060 +2FJ plan-26 RU1 0.060 +2FJ plan-26 N2 0.060 +2FJ plan-26 C11 0.060 +2FJ plan-26 C7 0.060 +2FJ plan-27 RU1 0.060 +2FJ plan-27 N6 0.060 +2FJ plan-27 C28 0.060 +2FJ plan-27 C32 0.060 +2FJ plan-1 C1 0.020 +2FJ plan-1 C11 0.020 +2FJ plan-1 C2 0.020 +2FJ plan-1 C3 0.020 +2FJ plan-1 C4 0.020 +2FJ plan-1 C5 0.020 +2FJ plan-1 C6 0.020 +2FJ plan-1 H1 0.020 +2FJ plan-1 H2 0.020 +2FJ plan-1 H3 0.020 +2FJ plan-1 N1 0.020 +2FJ plan-2 C10 0.020 +2FJ plan-2 C12 0.020 +2FJ plan-2 C36 0.020 +2FJ plan-2 C38 0.020 +2FJ plan-2 C4 0.020 +2FJ plan-2 C42 0.020 +2FJ plan-2 C44 0.020 +2FJ plan-2 C6 0.020 +2FJ plan-2 N10 0.020 +2FJ plan-2 N8 0.020 +2FJ plan-3 C10 0.020 +2FJ plan-3 C11 0.020 +2FJ plan-3 C12 0.020 +2FJ plan-3 C3 0.020 +2FJ plan-3 C4 0.020 +2FJ plan-3 C5 0.020 +2FJ plan-3 C6 0.020 +2FJ plan-3 C9 0.020 +2FJ plan-3 N1 0.020 +2FJ plan-3 N10 0.020 +2FJ plan-3 N2 0.020 +2FJ plan-3 N8 0.020 +2FJ plan-4 C27 0.020 +2FJ plan-4 C28 0.020 +2FJ plan-4 C29 0.020 +2FJ plan-4 C30 0.020 +2FJ plan-4 C31 0.020 +2FJ plan-4 C32 0.020 +2FJ plan-4 H19 0.020 +2FJ plan-4 H20 0.020 +2FJ plan-4 H21 0.020 +2FJ plan-4 H22 0.020 +2FJ plan-4 N6 0.020 +2FJ plan-5 C10 0.020 +2FJ plan-5 C11 0.020 +2FJ plan-5 C12 0.020 +2FJ plan-5 C5 0.020 +2FJ plan-5 C7 0.020 +2FJ plan-5 C8 0.020 +2FJ plan-5 C9 0.020 +2FJ plan-5 H4 0.020 +2FJ plan-5 H5 0.020 +2FJ plan-5 H6 0.020 +2FJ plan-5 N2 0.020 +2FJ plan-6 C33 0.020 +2FJ plan-6 C34 0.020 +2FJ plan-6 C35 0.020 +2FJ plan-6 C36 0.020 +2FJ plan-6 C37 0.020 +2FJ plan-6 C38 0.020 +2FJ plan-6 C43 0.020 +2FJ plan-6 H23 0.020 +2FJ plan-6 H24 0.020 +2FJ plan-6 H25 0.020 +2FJ plan-6 N7 0.020 +2FJ plan-7 C37 0.020 +2FJ plan-7 C39 0.020 +2FJ plan-7 C40 0.020 +2FJ plan-7 C41 0.020 +2FJ plan-7 C42 0.020 +2FJ plan-7 C43 0.020 +2FJ plan-7 C44 0.020 +2FJ plan-7 H26 0.020 +2FJ plan-7 H27 0.020 +2FJ plan-7 H28 0.020 +2FJ plan-7 N9 0.020 +2FJ plan-8 C45 0.020 +2FJ plan-8 C46 0.020 +2FJ plan-8 C47 0.020 +2FJ plan-8 C48 0.020 +2FJ plan-8 C49 0.020 +2FJ plan-8 C54 0.020 +2FJ plan-8 H29 0.020 +2FJ plan-8 H30 0.020 +2FJ plan-8 H31 0.020 +2FJ plan-8 H32 0.020 +2FJ plan-8 N11 0.020 +2FJ plan-9 C49 0.020 +2FJ plan-9 C50 0.020 +2FJ plan-9 C51 0.020 +2FJ plan-9 C52 0.020 +2FJ plan-9 C53 0.020 +2FJ plan-9 C54 0.020 +2FJ plan-9 H33 0.020 +2FJ plan-9 H34 0.020 +2FJ plan-9 H35 0.020 +2FJ plan-9 H36 0.020 +2FJ plan-9 N12 0.020 +2FJ plan-10 C13 0.020 +2FJ plan-10 C14 0.020 +2FJ plan-10 C15 0.020 +2FJ plan-10 C16 0.020 +2FJ plan-10 C17 0.020 +2FJ plan-10 C22 0.020 +2FJ plan-10 H10 0.020 +2FJ plan-10 H7 0.020 +2FJ plan-10 H8 0.020 +2FJ plan-10 H9 0.020 +2FJ plan-10 N3 0.020 +2FJ plan-11 C55 0.020 +2FJ plan-11 C56 0.020 +2FJ plan-11 C57 0.020 +2FJ plan-11 C58 0.020 +2FJ plan-11 C59 0.020 +2FJ plan-11 C64 0.020 +2FJ plan-11 H37 0.020 +2FJ plan-11 H38 0.020 +2FJ plan-11 H39 0.020 +2FJ plan-11 H40 0.020 +2FJ plan-11 N13 0.020 +2FJ plan-12 C59 0.020 +2FJ plan-12 C60 0.020 +2FJ plan-12 C61 0.020 +2FJ plan-12 C62 0.020 +2FJ plan-12 C63 0.020 +2FJ plan-12 C64 0.020 +2FJ plan-12 H41 0.020 +2FJ plan-12 H42 0.020 +2FJ plan-12 H43 0.020 +2FJ plan-12 H44 0.020 +2FJ plan-12 N14 0.020 +2FJ plan-13 C17 0.020 +2FJ plan-13 C18 0.020 +2FJ plan-13 C19 0.020 +2FJ plan-13 C20 0.020 +2FJ plan-13 C21 0.020 +2FJ plan-13 C22 0.020 +2FJ plan-13 H11 0.020 +2FJ plan-13 H12 0.020 +2FJ plan-13 H13 0.020 +2FJ plan-13 H14 0.020 +2FJ plan-13 N4 0.020 +2FJ plan-14 C23 0.020 +2FJ plan-14 C24 0.020 +2FJ plan-14 C25 0.020 +2FJ plan-14 C26 0.020 +2FJ plan-14 C27 0.020 +2FJ plan-14 C32 0.020 +2FJ plan-14 H15 0.020 +2FJ plan-14 H16 0.020 +2FJ plan-14 H17 0.020 +2FJ plan-14 H18 0.020 +2FJ plan-14 N5 0.020 +2FJ plan-15 C35 0.020 +2FJ plan-15 C36 0.020 +2FJ plan-15 C37 0.020 +2FJ plan-15 C38 0.020 +2FJ plan-15 C41 0.020 +2FJ plan-15 C42 0.020 +2FJ plan-15 C43 0.020 +2FJ plan-15 C44 0.020 +2FJ plan-15 N10 0.020 +2FJ plan-15 N7 0.020 +2FJ plan-15 N8 0.020 +2FJ plan-15 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +2FJ ring-1 C1 YES +2FJ ring-1 N1 YES +2FJ ring-1 C2 YES +2FJ ring-1 C3 YES +2FJ ring-1 C4 YES +2FJ ring-1 C5 YES +2FJ ring-2 C6 YES +2FJ ring-2 N8 YES +2FJ ring-2 N10 YES +2FJ ring-2 C12 YES +2FJ ring-2 C38 YES +2FJ ring-2 C44 YES +2FJ ring-3 C4 YES +2FJ ring-3 C5 YES +2FJ ring-3 C6 YES +2FJ ring-3 C10 YES +2FJ ring-3 C11 YES +2FJ ring-3 C12 YES +2FJ ring-4 N6 YES +2FJ ring-4 C28 YES +2FJ ring-4 C29 YES +2FJ ring-4 C30 YES +2FJ ring-4 C31 YES +2FJ ring-4 C32 YES +2FJ ring-5 N2 YES +2FJ ring-5 C7 YES +2FJ ring-5 C8 YES +2FJ ring-5 C9 YES +2FJ ring-5 C10 YES +2FJ ring-5 C11 YES +2FJ ring-6 N7 YES +2FJ ring-6 C33 YES +2FJ ring-6 C34 YES +2FJ ring-6 C35 YES +2FJ ring-6 C36 YES +2FJ ring-6 C37 YES +2FJ ring-7 N9 YES +2FJ ring-7 C39 YES +2FJ ring-7 C40 YES +2FJ ring-7 C41 YES +2FJ ring-7 C42 YES +2FJ ring-7 C43 YES +2FJ ring-8 N11 YES +2FJ ring-8 C45 YES +2FJ ring-8 C46 YES +2FJ ring-8 C47 YES +2FJ ring-8 C48 YES +2FJ ring-8 C49 YES +2FJ ring-9 N12 YES +2FJ ring-9 C50 YES +2FJ ring-9 C51 YES +2FJ ring-9 C52 YES +2FJ ring-9 C53 YES +2FJ ring-9 C54 YES +2FJ ring-10 N3 YES +2FJ ring-10 C13 YES +2FJ ring-10 C14 YES +2FJ ring-10 C15 YES +2FJ ring-10 C16 YES +2FJ ring-10 C17 YES +2FJ ring-11 N13 YES +2FJ ring-11 C55 YES +2FJ ring-11 C56 YES +2FJ ring-11 C57 YES +2FJ ring-11 C58 YES +2FJ ring-11 C59 YES +2FJ ring-12 N14 YES +2FJ ring-12 C60 YES +2FJ ring-12 C61 YES +2FJ ring-12 C62 YES +2FJ ring-12 C63 YES +2FJ ring-12 C64 YES +2FJ ring-13 N4 YES +2FJ ring-13 C18 YES +2FJ ring-13 C19 YES +2FJ ring-13 C20 YES +2FJ ring-13 C21 YES +2FJ ring-13 C22 YES +2FJ ring-14 N5 YES +2FJ ring-14 C23 YES +2FJ ring-14 C24 YES +2FJ ring-14 C25 YES +2FJ ring-14 C26 YES +2FJ ring-14 C27 YES +2FJ ring-15 C36 YES +2FJ ring-15 C37 YES +2FJ ring-15 C38 YES +2FJ ring-15 C42 YES +2FJ ring-15 C43 YES +2FJ ring-15 C44 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +2FJ acedrg 311 'dictionary generator' +2FJ 'acedrg_database' 12 'data source' +2FJ rdkit 2019.09.1 'Chemoinformatics tool' +2FJ servalcat 0.4.93 'optimization tool' +2FJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2GO.cif b/2/2GO.cif index 4431c44497..4b6626710a 100644 --- a/2/2GO.cif +++ b/2/2GO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 2GO 2GO . NON-POLYMER 135 65 . data_comp_2GO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,142 +20,142 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2GO ZN ZN ZN ZN 2.00 13.496 94.103 30.557 -2GO O1D O1D O O 0 19.354 96.654 27.767 -2GO CGD CGD C C 0 18.331 96.668 28.411 -2GO O2D O2D O O 0 17.549 97.748 28.538 -2GO CED CED C CH3 0 16.714 98.093 27.401 -2GO CBD CBD C CR5 0 17.812 95.519 29.171 -2GO CAD CAD C CR5 0 18.565 94.838 30.168 -2GO OBD OBD O OH1 0 19.888 94.614 30.236 -2GO C3D C3D C CR55 0 17.564 94.413 31.154 -2GO C2D C2D C CR5 0 17.305 93.987 32.477 -2GO CMD CMD C CH3 0 18.326 93.792 33.549 -2GO C1D C1D C CR5 0 15.909 93.783 32.533 -2GO CHD CHD C C1 0 15.093 93.389 33.594 -2GO C4D C4D C CR55 0 16.330 94.455 30.512 -2GO ND ND N NRD5 -1 15.345 94.100 31.308 -2GO NC NC N NRD5 0 12.902 93.751 32.569 -2GO C4C C4C C CR5 0 13.689 93.531 33.664 -2GO C3C C3C C CR5 0 12.895 93.551 34.791 -2GO CAC CAC C CH2 0 13.375 93.361 36.208 -2GO CBC CBC C CH3 0 13.402 91.896 36.624 -2GO C2C C2C C CR5 0 11.602 93.738 34.380 -2GO CMC CMC C CH3 0 10.392 93.813 35.276 -2GO C1C C1C C CR5 0 11.621 93.872 33.012 -2GO CHC CHC C C1 0 10.534 94.062 32.140 -2GO NB NB N NRD5 -1 11.590 94.170 29.899 -2GO C4B C4B C CR5 0 10.500 93.960 30.734 -2GO C3B C3B C CR5 0 9.412 93.546 29.958 -2GO CAB CAB C C 0 8.091 93.192 30.487 -2GO CBB CBB C CH3 0 7.811 91.777 30.887 -2GO OBB OBB O O 0 7.214 94.043 30.607 -2GO C2B C2B C CR5 0 9.841 93.557 28.633 -2GO CMB CMB C CH3 0 9.000 93.199 27.441 -2GO C1B C1B C CR5 0 11.174 93.962 28.622 -2GO CHB CHB C C1 0 12.023 94.114 27.510 -2GO CHA CHA C CR5 0 16.535 94.893 29.145 -2GO C1A C1A C CR5 0 15.496 94.652 28.140 -2GO NA NA N NRD5 0 14.181 94.514 28.560 -2GO C4A C4A C CR5 0 13.421 94.302 27.453 -2GO C3A C3A C CR5 0 14.222 94.272 26.335 -2GO CMA CMA C CH3 0 13.797 94.063 24.906 -2GO C2A C2A C CR5 0 15.546 94.497 26.742 -2GO CAA CAA C CH2 0 16.784 94.551 25.887 -2GO CBA CBA C CH2 0 17.409 93.188 25.576 -2GO CGA CGA C C 0 17.746 92.860 24.145 -2GO O1A O1A O O 0 17.481 93.527 23.166 -2GO O2A O2A O O 0 18.370 91.661 24.098 -2GO C1 C1 C CH2 0 19.443 91.326 23.178 -2GO C2 C2 C C1 0 18.944 90.227 22.296 -2GO C3 C3 C C 0 18.751 90.224 20.970 -2GO C4 C4 C CH3 0 19.606 90.975 19.970 -2GO C5 C5 C CH2 0 17.547 89.492 20.400 -2GO C6 C6 C CH2 0 16.277 90.340 20.237 -2GO C7 C7 C CH2 0 15.556 90.753 21.536 -2GO C8 C8 C CH1 0 14.182 91.462 21.341 -2GO C9 C9 C CH3 0 14.340 92.990 21.132 -2GO C10 C10 C CH2 0 13.113 91.135 22.431 -2GO C11 C11 C CH2 0 11.695 90.864 21.894 -2GO C12 C12 C CH2 0 10.540 90.899 22.920 -2GO C13 C13 C CH1 0 9.591 92.141 22.847 -2GO C14 C14 C CH3 0 10.192 93.377 23.565 -2GO C15 C15 C CH2 0 8.123 91.867 23.306 -2GO C16 C16 C CH2 0 7.009 92.504 22.443 -2GO C17 C17 C CH2 0 6.230 91.573 21.489 -2GO C18 C18 C CH1 0 4.820 92.052 21.044 -2GO C20 C20 C CH3 0 4.731 92.358 19.536 -2GO C19 C19 C CH3 0 3.701 91.083 21.479 -2GO H1 H1 H H 0 17.273 98.242 26.621 -2GO H2 H2 H H 0 16.217 98.903 27.600 -2GO H3 H3 H H 0 16.093 97.368 27.224 -2GO H6 H6 H H 0 20.091 94.176 30.950 -2GO H7 H7 H H 0 17.919 93.946 34.418 -2GO H8 H8 H H 0 19.056 94.420 33.419 -2GO H9 H9 H H 0 18.670 92.884 33.509 -2GO H10 H10 H H 0 15.544 93.094 34.373 -2GO H11 H11 H H 0 14.282 93.733 36.296 -2GO H12 H12 H H 0 12.793 93.860 36.826 -2GO H13 H13 H H 0 13.731 91.823 37.539 -2GO H14 H14 H H 0 13.989 91.398 36.027 -2GO H15 H15 H H 0 12.501 91.527 36.575 -2GO H16 H16 H H 0 10.500 93.217 36.034 -2GO H17 H17 H H 0 9.597 93.549 34.786 -2GO H18 H18 H H 0 10.282 94.724 35.597 -2GO H19 H19 H H 0 9.682 94.159 32.541 -2GO H20 H20 H H 0 6.913 91.710 31.240 -2GO H21 H21 H H 0 8.443 91.502 31.565 -2GO H22 H22 H H 0 7.896 91.201 30.115 -2GO H23 H23 H H 0 8.283 92.604 27.711 -2GO H24 H24 H H 0 9.547 92.752 26.775 -2GO H25 H25 H H 0 8.621 94.006 27.056 -2GO H26 H26 H H 0 11.593 94.029 26.672 -2GO H27 H27 H H 0 13.011 93.496 24.875 -2GO H28 H28 H H 0 14.508 93.633 24.405 -2GO H29 H29 H H 0 13.591 94.921 24.500 -2GO H30 H30 H H 0 17.458 95.099 26.337 -2GO H31 H31 H H 0 16.577 95.011 25.045 -2GO H32 H32 H H 0 18.235 93.112 26.106 -2GO H33 H33 H H 0 16.798 92.490 25.909 -2GO H34 H34 H H 0 19.692 92.116 22.652 -2GO H35 H35 H H 0 20.228 91.023 23.684 -2GO H36 H36 H H 0 18.584 89.500 22.779 -2GO H37 H37 H H 0 19.282 90.833 19.067 -2GO H38 H38 H H 0 20.522 90.664 20.030 -2GO H39 H39 H H 0 19.580 91.923 20.167 -2GO H40 H40 H H 0 17.779 89.124 19.524 -2GO H41 H41 H H 0 17.332 88.733 20.978 -2GO H42 H42 H H 0 15.652 89.828 19.678 -2GO H43 H43 H H 0 16.513 91.154 19.740 -2GO H44 H44 H H 0 16.153 91.346 22.043 -2GO H45 H45 H H 0 15.425 89.944 22.077 -2GO H46 H46 H H 0 13.815 91.093 20.494 -2GO H47 H47 H H 0 13.471 93.391 20.959 -2GO H48 H48 H H 0 14.927 93.160 20.375 -2GO H49 H49 H H 0 14.723 93.391 21.931 -2GO H50 H50 H H 0 13.065 91.880 23.066 -2GO H51 H51 H H 0 13.397 90.343 22.937 -2GO H52 H52 H H 0 11.698 89.976 21.474 -2GO H53 H53 H H 0 11.507 91.510 21.177 -2GO H54 H54 H H 0 10.918 90.842 23.826 -2GO H55 H55 H H 0 10.005 90.086 22.783 -2GO H56 H56 H H 0 9.530 92.369 21.881 -2GO H57 H57 H H 0 9.601 94.142 23.454 -2GO H58 H58 H H 0 11.062 93.589 23.186 -2GO H59 H59 H H 0 10.293 93.186 24.513 -2GO H60 H60 H H 0 8.013 92.195 24.225 -2GO H61 H61 H H 0 7.974 90.896 23.334 -2GO H62 H62 H H 0 6.368 92.926 23.056 -2GO H63 H63 H H 0 7.396 93.232 21.907 -2GO H64 H64 H H 0 6.784 91.434 20.690 -2GO H65 H65 H H 0 6.138 90.698 21.925 -2GO H66 H66 H H 0 4.635 92.910 21.508 -2GO H67 H67 H H 0 5.419 93.002 19.293 -2GO H68 H68 H H 0 3.857 92.731 19.327 -2GO H69 H69 H H 0 4.863 91.540 19.027 -2GO H70 H70 H H 0 3.804 90.233 21.017 -2GO H71 H71 H H 0 2.833 91.464 21.262 -2GO H72 H72 H H 0 3.753 90.934 22.439 +2GO ZN ZN ZN ZN 2.00 13.597 93.979 30.201 +2GO O1D O1D O O 0 18.490 98.401 27.531 +2GO CGD CGD C C 0 17.499 97.708 27.577 +2GO O2D O2D O O 0 16.428 97.851 26.777 +2GO CED CED C CH3 0 16.434 98.934 25.810 +2GO CBD CBD C CR5 0 17.253 96.698 28.624 +2GO CAD CAD C CR5 0 18.008 96.698 29.830 +2GO OBD OBD O OH1 0 19.135 97.382 30.092 +2GO C3D C3D C CR55 0 17.225 95.934 30.807 +2GO C2D C2D C CR5 0 17.047 95.579 32.163 +2GO CMD CMD C CH3 0 17.911 96.028 33.297 +2GO C1D C1D C CR5 0 15.920 94.727 32.182 +2GO CHD CHD C C1 0 15.302 94.099 33.264 +2GO C4D C4D C CR55 0 16.207 95.293 30.109 +2GO ND ND N NRD5 -1 15.416 94.599 30.895 +2GO NC NC N NRD5 1 13.294 93.216 32.169 +2GO C4C C4C C CR5 0 14.088 93.375 33.271 +2GO C3C C3C C CR5 0 13.503 92.721 34.337 +2GO CAC CAC C CH2 0 14.057 92.635 35.737 +2GO CBC CBC C CH3 0 15.035 91.481 35.911 +2GO C2C C2C C CR5 0 12.341 92.159 33.881 +2GO CMC CMC C CH3 0 11.374 91.345 34.703 +2GO C1C C1C C CR5 0 12.211 92.493 32.554 +2GO CHC CHC C C1 0 11.176 92.121 31.678 +2GO NB NB N NRD5 -1 12.060 92.749 29.485 +2GO C4B C4B C CR5 0 11.070 92.164 30.265 +2GO C3B C3B C CR5 0 10.032 91.664 29.423 +2GO CAB CAB C C 0 8.757 91.043 29.825 +2GO CBB CBB C CH3 0 8.724 89.902 30.806 +2GO OBB OBB O O 0 7.711 91.316 29.240 +2GO C2B C2B C CR5 0 10.423 92.037 28.118 +2GO CMB CMB C CH3 0 9.676 91.723 26.850 +2GO C1B C1B C CR5 0 11.674 92.648 28.191 +2GO CHB CHB C C1 0 12.457 93.113 27.120 +2GO CHA CHA C CR5 0 16.317 95.618 28.703 +2GO C1A C1A C CR5 0 15.511 94.833 27.758 +2GO NA NA N NRD5 1 14.271 94.354 28.157 +2GO C4A C4A C CR5 0 13.731 93.700 27.100 +2GO C3A C3A C CR5 0 14.578 93.766 26.024 +2GO CMA CMA C CH3 0 14.384 93.151 24.665 +2GO C2A C2A C CR5 0 15.713 94.491 26.406 +2GO CAA CAA C CH2 0 16.952 94.745 25.591 +2GO CBA CBA C CH2 0 18.094 93.772 25.882 +2GO CGA CGA C C 0 18.099 92.499 25.079 +2GO O1A O1A O O 0 18.403 92.426 23.910 +2GO O2A O2A O O 0 17.832 91.423 25.860 +2GO C1 C1 C CH2 0 18.144 90.047 25.503 +2GO C2 C2 C C1 0 17.146 89.448 24.546 +2GO C3 C3 C C 0 17.344 88.864 23.353 +2GO C4 C4 C CH3 0 18.669 88.809 22.620 +2GO C5 C5 C CH2 0 16.179 88.196 22.637 +2GO C6 C6 C CH2 0 15.372 89.102 21.697 +2GO C7 C7 C CH2 0 14.336 90.001 22.394 +2GO C8 C8 C CH1 0 13.444 90.887 21.476 +2GO C9 C9 C CH3 0 14.193 92.146 20.946 +2GO C10 C10 C CH2 0 12.097 91.172 22.230 +2GO C11 C11 C CH2 0 11.119 92.234 21.670 +2GO C12 C12 C CH2 0 11.075 93.589 22.416 +2GO C13 C13 C CH1 0 9.760 94.410 22.263 +2GO C14 C14 C CH3 0 10.029 95.931 22.370 +2GO C15 C15 C CH2 0 8.605 93.956 23.214 +2GO C16 C16 C CH2 0 7.169 94.120 22.666 +2GO C17 C17 C CH2 0 6.589 92.940 21.860 +2GO C18 C18 C CH1 0 5.051 92.920 21.664 +2GO C20 C20 C CH3 0 4.587 93.691 20.410 +2GO C19 C19 C CH3 0 4.474 91.490 21.678 +2GO H1 H1 H H 0 16.522 99.782 26.275 +2GO H2 H2 H H 0 15.600 98.925 25.311 +2GO H3 H3 H H 0 17.179 98.817 25.198 +2GO H6 H6 H H 0 19.424 97.220 30.886 +2GO H7 H7 H H 0 17.372 96.113 34.101 +2GO H8 H8 H H 0 18.308 96.888 33.081 +2GO H9 H9 H H 0 18.615 95.375 33.446 +2GO H10 H10 H H 0 15.766 94.169 34.086 +2GO H11 H11 H H 0 14.517 93.477 35.956 +2GO H12 H12 H H 0 13.320 92.529 36.381 +2GO H13 H13 H H 0 15.361 91.465 36.830 +2GO H14 H14 H H 0 15.788 91.597 35.303 +2GO H15 H15 H H 0 14.585 90.639 35.713 +2GO H16 H16 H H 0 11.856 90.812 35.354 +2GO H17 H17 H H 0 10.868 90.749 34.129 +2GO H18 H18 H H 0 10.761 91.940 35.166 +2GO H19 H19 H H 0 10.376 91.855 32.105 +2GO H20 H20 H H 0 7.956 89.341 30.627 +2GO H21 H21 H H 0 8.661 90.251 31.705 +2GO H22 H22 H H 0 9.533 89.378 30.719 +2GO H23 H23 H H 0 9.079 90.972 26.996 +2GO H24 H24 H H 0 10.301 91.490 26.146 +2GO H25 H25 H H 0 9.158 92.497 26.578 +2GO H26 H26 H H 0 12.042 93.071 26.270 +2GO H27 H27 H H 0 13.726 92.440 24.713 +2GO H28 H28 H H 0 15.221 92.777 24.347 +2GO H29 H29 H H 0 14.078 93.830 24.041 +2GO H30 H30 H H 0 17.272 95.652 25.762 +2GO H31 H31 H H 0 16.739 94.705 24.633 +2GO H32 H32 H H 0 18.944 94.243 25.721 +2GO H33 H33 H H 0 18.071 93.544 26.840 +2GO H34 H34 H H 0 19.043 90.022 25.117 +2GO H35 H35 H H 0 18.155 89.507 26.324 +2GO H36 H36 H H 0 16.252 89.508 24.845 +2GO H37 H37 H H 0 18.544 88.496 21.710 +2GO H38 H38 H H 0 19.270 88.206 23.083 +2GO H39 H39 H H 0 19.064 89.693 22.595 +2GO H40 H40 H H 0 16.514 87.441 22.114 +2GO H41 H41 H H 0 15.570 87.826 23.307 +2GO H42 H42 H H 0 14.908 88.533 21.044 +2GO H43 H43 H H 0 16.002 89.669 21.202 +2GO H44 H44 H H 0 14.815 90.585 23.023 +2GO H45 H45 H H 0 13.753 89.419 22.931 +2GO H46 H46 H H 0 13.195 90.332 20.689 +2GO H47 H47 H H 0 13.671 92.570 20.244 +2GO H48 H48 H H 0 15.059 91.892 20.584 +2GO H49 H49 H H 0 14.323 92.779 21.670 +2GO H50 H50 H H 0 12.311 91.414 23.157 +2GO H51 H51 H H 0 11.602 90.324 22.274 +2GO H52 H52 H H 0 10.218 91.842 21.686 +2GO H53 H53 H H 0 11.327 92.405 20.726 +2GO H54 H54 H H 0 11.828 94.131 22.091 +2GO H55 H55 H H 0 11.227 93.428 23.373 +2GO H56 H56 H H 0 9.442 94.237 21.337 +2GO H57 H57 H H 0 9.205 96.423 22.217 +2GO H58 H58 H H 0 10.687 96.196 21.704 +2GO H59 H59 H H 0 10.368 96.142 23.257 +2GO H60 H60 H H 0 8.669 94.463 24.053 +2GO H61 H61 H H 0 8.738 93.010 23.443 +2GO H62 H62 H H 0 6.578 94.292 23.432 +2GO H63 H63 H H 0 7.135 94.923 22.100 +2GO H64 H64 H H 0 7.019 92.936 20.976 +2GO H65 H65 H H 0 6.857 92.108 22.310 +2GO H66 H66 H H 0 4.648 93.386 22.443 +2GO H67 H67 H H 0 4.931 94.600 20.440 +2GO H68 H68 H H 0 3.615 93.719 20.383 +2GO H69 H69 H H 0 4.920 93.249 19.611 +2GO H70 H70 H H 0 4.815 90.990 20.916 +2GO H71 H71 H H 0 3.503 91.527 21.630 +2GO H72 H72 H H 0 4.735 91.040 22.500 loop_ _chem_comp_acedrg.comp_id @@ -308,10 +307,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2GO NA ZN SING n 2.04 0.05 2.04 0.05 -2GO NB ZN SING n 2.04 0.05 2.04 0.05 -2GO ZN ND SING n 2.04 0.05 2.04 0.05 -2GO ZN NC SING n 2.04 0.05 2.04 0.05 +2GO NA ZN SINGLE n 2.08 0.05 2.08 0.05 +2GO NB ZN SINGLE n 2.08 0.05 2.08 0.05 +2GO ZN ND SINGLE n 2.08 0.05 2.08 0.05 +2GO ZN NC SINGLE n 2.08 0.05 2.08 0.05 2GO C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 2GO C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 2GO C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 @@ -460,268 +459,276 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2GO O1D CGD O2D 123.308 1.91 -2GO O1D CGD CBD 124.962 1.94 -2GO O2D CGD CBD 111.731 1.50 -2GO CED O2D CGD 115.775 1.50 -2GO O2D CED H1 109.385 1.50 -2GO O2D CED H2 109.385 1.50 -2GO O2D CED H3 109.385 1.50 -2GO H1 CED H2 109.526 2.98 -2GO H1 CED H3 109.526 2.98 -2GO H2 CED H3 109.526 2.98 -2GO CGD CBD CHA 127.636 3.00 -2GO CGD CBD CAD 124.594 3.00 -2GO CHA CBD CAD 107.770 3.00 -2GO CBD CAD OBD 128.543 3.00 -2GO CBD CAD C3D 107.714 3.00 -2GO OBD CAD C3D 123.744 3.00 -2GO CAD OBD H6 109.794 3.00 -2GO CAD C3D C4D 107.818 1.50 -2GO CAD C3D C2D 143.829 3.00 -2GO C4D C3D C2D 108.353 3.00 -2GO C3D C2D C1D 107.874 3.00 -2GO C3D C2D CMD 125.941 2.54 -2GO C1D C2D CMD 126.185 3.00 -2GO C2D CMD H7 109.553 1.50 -2GO C2D CMD H8 109.553 1.50 -2GO C2D CMD H9 109.553 1.50 -2GO H7 CMD H8 109.464 1.50 -2GO H7 CMD H9 109.464 1.50 -2GO H8 CMD H9 109.464 1.50 -2GO ND C1D C2D 109.276 1.50 -2GO ND C1D CHD 122.485 3.00 -2GO C2D C1D CHD 128.239 3.00 -2GO C1D CHD C4C 124.237 3.00 -2GO C1D CHD H10 117.882 3.00 -2GO C4C CHD H10 117.882 3.00 -2GO CHA C4D C3D 108.984 1.50 -2GO CHA C4D ND 142.106 3.00 -2GO C3D C4D ND 108.910 3.00 -2GO C4D ND C1D 105.587 1.50 -2GO C1C NC C4C 105.249 3.00 -2GO NC C4C CHD 122.751 3.00 -2GO NC C4C C3C 108.743 1.50 -2GO CHD C4C C3C 128.506 3.00 -2GO C4C C3C C2C 108.632 3.00 -2GO C4C C3C CAC 125.476 3.00 -2GO C2C C3C CAC 125.891 1.50 -2GO CBC CAC C3C 112.705 1.50 -2GO CBC CAC H11 108.996 1.50 -2GO CBC CAC H12 108.996 1.50 -2GO C3C CAC H11 109.068 1.50 -2GO C3C CAC H12 109.068 1.50 -2GO H11 CAC H12 107.849 1.50 -2GO CAC CBC H13 109.532 1.50 -2GO CAC CBC H14 109.532 1.50 -2GO CAC CBC H15 109.532 1.50 -2GO H13 CBC H14 109.323 2.47 -2GO H13 CBC H15 109.323 2.47 -2GO H14 CBC H15 109.323 2.47 -2GO C1C C2C C3C 108.632 3.00 -2GO C1C C2C CMC 126.624 1.50 -2GO C3C C2C CMC 124.744 3.00 -2GO C2C CMC H16 109.572 1.50 -2GO C2C CMC H17 109.572 1.50 -2GO C2C CMC H18 109.572 1.50 -2GO H16 CMC H17 109.322 1.87 -2GO H16 CMC H18 109.322 1.87 -2GO H17 CMC H18 109.322 1.87 -2GO CHC C1C NC 122.751 3.00 -2GO CHC C1C C2C 128.506 3.00 -2GO NC C1C C2C 108.743 1.50 -2GO C4B CHC C1C 124.237 3.00 -2GO C4B CHC H19 117.882 3.00 -2GO C1C CHC H19 117.882 3.00 -2GO C1B NB C4B 105.796 3.00 -2GO C3B C4B NB 109.294 2.29 -2GO C3B C4B CHC 128.949 3.00 -2GO NB C4B CHC 121.757 3.00 -2GO C2B C3B CAB 128.774 3.00 -2GO C2B C3B C4B 107.432 3.00 -2GO CAB C3B C4B 123.794 3.00 -2GO OBB CAB C3B 120.779 1.85 -2GO OBB CAB CBB 119.517 1.72 -2GO C3B CAB CBB 119.704 1.52 -2GO CAB CBB H20 109.479 1.50 -2GO CAB CBB H21 109.479 1.50 -2GO CAB CBB H22 109.479 1.50 -2GO H20 CBB H21 109.388 2.41 -2GO H20 CBB H22 109.388 2.41 -2GO H21 CBB H22 109.388 2.41 -2GO CMB C2B C1B 125.622 1.50 -2GO CMB C2B C3B 126.192 1.55 -2GO C1B C2B C3B 108.186 3.00 -2GO C2B CMB H23 109.572 1.50 -2GO C2B CMB H24 109.572 1.50 -2GO C2B CMB H25 109.572 1.50 -2GO H23 CMB H24 109.322 1.87 -2GO H23 CMB H25 109.322 1.87 -2GO H24 CMB H25 109.322 1.87 -2GO CHB C1B C2B 128.232 3.00 -2GO CHB C1B NB 122.477 3.00 -2GO C2B C1B NB 109.291 1.50 -2GO C4A CHB C1B 124.237 3.00 -2GO C4A CHB H26 117.882 3.00 -2GO C1B CHB H26 117.882 3.00 -2GO C1A CHA CBD 127.784 3.00 -2GO C1A CHA C4D 124.502 3.00 -2GO CBD CHA C4D 107.714 3.00 -2GO C2A C1A NA 108.803 1.50 -2GO C2A C1A CHA 129.452 3.00 -2GO NA C1A CHA 121.745 2.86 -2GO C4A NA C1A 106.500 1.50 -2GO C3A C4A CHB 128.248 3.00 -2GO C3A C4A NA 109.259 1.50 -2GO CHB C4A NA 122.493 3.00 -2GO CMA C3A C2A 124.626 2.45 -2GO CMA C3A C4A 127.805 1.50 -2GO C2A C3A C4A 107.569 3.00 -2GO C3A CMA H27 109.572 1.50 -2GO C3A CMA H28 109.572 1.50 -2GO C3A CMA H29 109.572 1.50 -2GO H27 CMA H28 109.322 1.87 -2GO H27 CMA H29 109.322 1.87 -2GO H28 CMA H29 109.322 1.87 -2GO C3A C2A CAA 126.743 3.00 -2GO C3A C2A C1A 107.869 3.00 -2GO CAA C2A C1A 125.388 3.00 -2GO C2A CAA CBA 114.394 2.00 -2GO C2A CAA H30 109.035 1.50 -2GO C2A CAA H31 109.035 1.50 -2GO CBA CAA H30 108.631 1.50 -2GO CBA CAA H31 108.631 1.50 -2GO H30 CAA H31 107.419 2.31 -2GO CGA CBA CAA 113.785 2.65 -2GO CGA CBA H32 109.053 1.50 -2GO CGA CBA H33 109.053 1.50 -2GO CAA CBA H32 108.790 1.50 -2GO CAA CBA H33 108.790 1.50 -2GO H32 CBA H33 107.505 1.50 -2GO O1A CGA O2A 123.065 1.56 -2GO O1A CGA CBA 125.323 1.50 -2GO O2A CGA CBA 111.612 3.00 -2GO CGA O2A C1 116.186 3.00 -2GO C2 C1 O2A 109.743 3.00 -2GO C2 C1 H34 109.744 1.70 -2GO C2 C1 H35 109.744 1.70 -2GO O2A C1 H34 109.337 1.50 -2GO O2A C1 H35 109.337 1.50 -2GO H34 C1 H35 108.530 1.50 -2GO C3 C2 C1 126.687 1.50 -2GO C3 C2 H36 116.454 1.50 -2GO C1 C2 H36 116.859 3.00 -2GO C5 C3 C4 115.400 1.50 -2GO C5 C3 C2 121.464 3.00 -2GO C4 C3 C2 123.136 3.00 -2GO C3 C4 H37 109.593 1.50 -2GO C3 C4 H38 109.593 1.50 -2GO C3 C4 H39 109.593 1.50 -2GO H37 C4 H38 109.310 2.16 -2GO H37 C4 H39 109.310 2.16 -2GO H38 C4 H39 109.310 2.16 -2GO C6 C5 C3 113.665 2.18 -2GO C6 C5 H40 108.443 1.50 -2GO C6 C5 H41 108.443 1.50 -2GO C3 C5 H40 108.787 1.50 -2GO C3 C5 H41 108.787 1.50 -2GO H40 C5 H41 107.670 1.50 -2GO C5 C6 C7 113.945 2.56 -2GO C5 C6 H42 108.455 2.25 -2GO C5 C6 H43 108.455 2.25 -2GO C7 C6 H42 108.686 1.50 -2GO C7 C6 H43 108.686 1.50 -2GO H42 C6 H43 107.566 1.82 -2GO C6 C7 C8 113.555 1.50 -2GO C6 C7 H44 108.411 1.50 -2GO C6 C7 H45 108.411 1.50 -2GO C8 C7 H44 108.535 1.50 -2GO C8 C7 H45 108.535 1.50 -2GO H44 C7 H45 107.516 1.50 -2GO C9 C8 C7 111.582 1.50 -2GO C9 C8 C10 111.582 1.50 -2GO C9 C8 H46 108.047 1.59 -2GO C7 C8 C10 112.181 3.00 -2GO C7 C8 H46 106.964 2.50 -2GO C10 C8 H46 106.964 2.50 -2GO C8 C9 H47 109.709 1.50 -2GO C8 C9 H48 109.709 1.50 -2GO C8 C9 H49 109.709 1.50 -2GO H47 C9 H48 109.390 1.50 -2GO H47 C9 H49 109.390 1.50 -2GO H48 C9 H49 109.390 1.50 -2GO C8 C10 C11 113.555 1.50 -2GO C8 C10 H50 108.535 1.50 -2GO C8 C10 H51 108.535 1.50 -2GO C11 C10 H50 108.411 1.50 -2GO C11 C10 H51 108.411 1.50 -2GO H50 C10 H51 107.516 1.50 -2GO C10 C11 C12 114.412 3.00 -2GO C10 C11 H52 108.686 1.50 -2GO C10 C11 H53 108.686 1.50 -2GO C12 C11 H52 108.686 1.50 -2GO C12 C11 H53 108.686 1.50 -2GO H52 C11 H53 107.566 1.82 -2GO C11 C12 C13 113.555 1.50 -2GO C11 C12 H54 108.411 1.50 -2GO C11 C12 H55 108.411 1.50 -2GO C13 C12 H54 108.535 1.50 -2GO C13 C12 H55 108.535 1.50 -2GO H54 C12 H55 107.516 1.50 -2GO C14 C13 C12 111.582 1.50 -2GO C14 C13 C15 111.582 1.50 -2GO C14 C13 H56 108.047 1.59 -2GO C12 C13 C15 112.181 3.00 -2GO C12 C13 H56 106.964 2.50 -2GO C15 C13 H56 106.964 2.50 -2GO C13 C14 H57 109.709 1.50 -2GO C13 C14 H58 109.709 1.50 -2GO C13 C14 H59 109.709 1.50 -2GO H57 C14 H58 109.390 1.50 -2GO H57 C14 H59 109.390 1.50 -2GO H58 C14 H59 109.390 1.50 -2GO C13 C15 C16 113.555 1.50 -2GO C13 C15 H60 108.535 1.50 -2GO C13 C15 H61 108.535 1.50 -2GO C16 C15 H60 108.411 1.50 -2GO C16 C15 H61 108.411 1.50 -2GO H60 C15 H61 107.516 1.50 -2GO C17 C16 C15 114.412 3.00 -2GO C17 C16 H62 108.686 1.50 -2GO C17 C16 H63 108.686 1.50 -2GO C15 C16 H62 108.686 1.50 -2GO C15 C16 H63 108.686 1.50 -2GO H62 C16 H63 107.566 1.82 -2GO C18 C17 C16 115.401 1.50 -2GO C18 C17 H64 108.450 1.50 -2GO C18 C17 H65 108.450 1.50 -2GO C16 C17 H64 108.411 1.50 -2GO C16 C17 H65 108.411 1.50 -2GO H64 C17 H65 107.516 1.50 -2GO C19 C18 C20 110.647 1.82 -2GO C19 C18 C17 111.499 3.00 -2GO C19 C18 H66 107.962 1.81 -2GO C20 C18 C17 111.499 3.00 -2GO C20 C18 H66 107.962 1.81 -2GO C17 C18 H66 107.743 1.50 -2GO C18 C20 H67 109.527 1.50 -2GO C18 C20 H68 109.527 1.50 -2GO C18 C20 H69 109.527 1.50 -2GO H67 C20 H68 109.390 1.50 -2GO H67 C20 H69 109.390 1.50 -2GO H68 C20 H69 109.390 1.50 -2GO C18 C19 H70 109.527 1.50 -2GO C18 C19 H71 109.527 1.50 -2GO C18 C19 H72 109.527 1.50 -2GO H70 C19 H71 109.390 1.50 -2GO H70 C19 H72 109.390 1.50 -2GO H71 C19 H72 109.390 1.50 -2GO ND ZN NC 89.869 4.136 -2GO ND ZN NB 180.0 7.826 -2GO ND ZN NA 89.869 4.136 -2GO NC ZN NB 89.869 4.136 -2GO NC ZN NA 180.0 7.826 -2GO NB ZN NA 89.869 4.136 +2GO ZN NA C4A 126.7500 5.0 +2GO ZN NA C1A 126.7500 5.0 +2GO ZN NB C1B 127.1020 5.0 +2GO ZN NB C4B 127.1020 5.0 +2GO ZN ND C4D 127.2065 5.0 +2GO ZN ND C1D 127.2065 5.0 +2GO ZN NC C1C 127.3755 5.0 +2GO ZN NC C4C 127.3755 5.0 +2GO O1D CGD O2D 123.308 1.91 +2GO O1D CGD CBD 124.962 1.94 +2GO O2D CGD CBD 111.731 1.50 +2GO CED O2D CGD 115.775 1.50 +2GO O2D CED H1 109.385 1.50 +2GO O2D CED H2 109.385 1.50 +2GO O2D CED H3 109.385 1.50 +2GO H1 CED H2 109.526 2.98 +2GO H1 CED H3 109.526 2.98 +2GO H2 CED H3 109.526 2.98 +2GO CGD CBD CHA 127.636 3.00 +2GO CGD CBD CAD 124.594 3.00 +2GO CHA CBD CAD 107.770 3.00 +2GO CBD CAD OBD 128.543 3.00 +2GO CBD CAD C3D 107.714 3.00 +2GO OBD CAD C3D 123.744 3.00 +2GO CAD OBD H6 109.794 3.00 +2GO CAD C3D C4D 107.818 1.50 +2GO CAD C3D C2D 143.829 3.00 +2GO C4D C3D C2D 108.353 3.00 +2GO C3D C2D C1D 107.874 3.00 +2GO C3D C2D CMD 125.941 2.54 +2GO C1D C2D CMD 126.185 3.00 +2GO C2D CMD H7 109.553 1.50 +2GO C2D CMD H8 109.553 1.50 +2GO C2D CMD H9 109.553 1.50 +2GO H7 CMD H8 109.464 1.50 +2GO H7 CMD H9 109.464 1.50 +2GO H8 CMD H9 109.464 1.50 +2GO ND C1D C2D 109.276 1.50 +2GO ND C1D CHD 122.485 3.00 +2GO C2D C1D CHD 128.239 3.00 +2GO C1D CHD C4C 124.237 3.00 +2GO C1D CHD H10 117.882 3.00 +2GO C4C CHD H10 117.882 3.00 +2GO CHA C4D C3D 108.984 1.50 +2GO CHA C4D ND 142.106 3.00 +2GO C3D C4D ND 108.910 3.00 +2GO C4D ND C1D 105.587 1.50 +2GO C1C NC C4C 105.249 3.00 +2GO NC C4C CHD 122.751 3.00 +2GO NC C4C C3C 108.743 1.50 +2GO CHD C4C C3C 128.506 3.00 +2GO C4C C3C C2C 108.632 3.00 +2GO C4C C3C CAC 125.476 3.00 +2GO C2C C3C CAC 125.891 1.50 +2GO CBC CAC C3C 112.705 1.50 +2GO CBC CAC H11 108.996 1.50 +2GO CBC CAC H12 108.996 1.50 +2GO C3C CAC H11 109.068 1.50 +2GO C3C CAC H12 109.068 1.50 +2GO H11 CAC H12 107.849 1.50 +2GO CAC CBC H13 109.532 1.50 +2GO CAC CBC H14 109.532 1.50 +2GO CAC CBC H15 109.532 1.50 +2GO H13 CBC H14 109.323 2.47 +2GO H13 CBC H15 109.323 2.47 +2GO H14 CBC H15 109.323 2.47 +2GO C1C C2C C3C 108.632 3.00 +2GO C1C C2C CMC 126.624 1.50 +2GO C3C C2C CMC 124.744 3.00 +2GO C2C CMC H16 109.572 1.50 +2GO C2C CMC H17 109.572 1.50 +2GO C2C CMC H18 109.572 1.50 +2GO H16 CMC H17 109.322 1.87 +2GO H16 CMC H18 109.322 1.87 +2GO H17 CMC H18 109.322 1.87 +2GO CHC C1C NC 122.751 3.00 +2GO CHC C1C C2C 128.506 3.00 +2GO NC C1C C2C 108.743 1.50 +2GO C4B CHC C1C 124.237 3.00 +2GO C4B CHC H19 117.882 3.00 +2GO C1C CHC H19 117.882 3.00 +2GO C1B NB C4B 105.796 3.00 +2GO C3B C4B NB 109.294 2.29 +2GO C3B C4B CHC 128.949 3.00 +2GO NB C4B CHC 121.757 3.00 +2GO C2B C3B CAB 128.774 3.00 +2GO C2B C3B C4B 107.432 3.00 +2GO CAB C3B C4B 123.794 3.00 +2GO OBB CAB C3B 120.779 1.85 +2GO OBB CAB CBB 119.517 1.72 +2GO C3B CAB CBB 119.704 1.52 +2GO CAB CBB H20 109.479 1.50 +2GO CAB CBB H21 109.479 1.50 +2GO CAB CBB H22 109.479 1.50 +2GO H20 CBB H21 109.388 2.41 +2GO H20 CBB H22 109.388 2.41 +2GO H21 CBB H22 109.388 2.41 +2GO CMB C2B C1B 125.622 1.50 +2GO CMB C2B C3B 126.192 1.55 +2GO C1B C2B C3B 108.186 3.00 +2GO C2B CMB H23 109.572 1.50 +2GO C2B CMB H24 109.572 1.50 +2GO C2B CMB H25 109.572 1.50 +2GO H23 CMB H24 109.322 1.87 +2GO H23 CMB H25 109.322 1.87 +2GO H24 CMB H25 109.322 1.87 +2GO CHB C1B C2B 128.232 3.00 +2GO CHB C1B NB 122.477 3.00 +2GO C2B C1B NB 109.291 1.50 +2GO C4A CHB C1B 124.237 3.00 +2GO C4A CHB H26 117.882 3.00 +2GO C1B CHB H26 117.882 3.00 +2GO C1A CHA CBD 127.784 3.00 +2GO C1A CHA C4D 124.502 3.00 +2GO CBD CHA C4D 107.714 3.00 +2GO C2A C1A NA 108.803 1.50 +2GO C2A C1A CHA 129.452 3.00 +2GO NA C1A CHA 121.745 2.86 +2GO C4A NA C1A 106.500 1.50 +2GO C3A C4A CHB 128.248 3.00 +2GO C3A C4A NA 109.259 1.50 +2GO CHB C4A NA 122.493 3.00 +2GO CMA C3A C2A 124.626 2.45 +2GO CMA C3A C4A 127.805 1.50 +2GO C2A C3A C4A 107.569 3.00 +2GO C3A CMA H27 109.572 1.50 +2GO C3A CMA H28 109.572 1.50 +2GO C3A CMA H29 109.572 1.50 +2GO H27 CMA H28 109.322 1.87 +2GO H27 CMA H29 109.322 1.87 +2GO H28 CMA H29 109.322 1.87 +2GO C3A C2A CAA 126.743 3.00 +2GO C3A C2A C1A 107.869 3.00 +2GO CAA C2A C1A 125.388 3.00 +2GO C2A CAA CBA 114.394 2.00 +2GO C2A CAA H30 109.035 1.50 +2GO C2A CAA H31 109.035 1.50 +2GO CBA CAA H30 108.631 1.50 +2GO CBA CAA H31 108.631 1.50 +2GO H30 CAA H31 107.419 2.31 +2GO CGA CBA CAA 113.785 2.65 +2GO CGA CBA H32 109.053 1.50 +2GO CGA CBA H33 109.053 1.50 +2GO CAA CBA H32 108.790 1.50 +2GO CAA CBA H33 108.790 1.50 +2GO H32 CBA H33 107.505 1.50 +2GO O1A CGA O2A 123.065 1.56 +2GO O1A CGA CBA 125.323 1.50 +2GO O2A CGA CBA 111.612 3.00 +2GO CGA O2A C1 116.186 3.00 +2GO C2 C1 O2A 109.743 3.00 +2GO C2 C1 H34 109.744 1.70 +2GO C2 C1 H35 109.744 1.70 +2GO O2A C1 H34 109.337 1.50 +2GO O2A C1 H35 109.337 1.50 +2GO H34 C1 H35 108.530 1.50 +2GO C3 C2 C1 126.687 1.50 +2GO C3 C2 H36 116.454 1.50 +2GO C1 C2 H36 116.859 3.00 +2GO C5 C3 C4 115.400 1.50 +2GO C5 C3 C2 121.464 3.00 +2GO C4 C3 C2 123.136 3.00 +2GO C3 C4 H37 109.593 1.50 +2GO C3 C4 H38 109.593 1.50 +2GO C3 C4 H39 109.593 1.50 +2GO H37 C4 H38 109.310 2.16 +2GO H37 C4 H39 109.310 2.16 +2GO H38 C4 H39 109.310 2.16 +2GO C6 C5 C3 113.665 2.18 +2GO C6 C5 H40 108.443 1.50 +2GO C6 C5 H41 108.443 1.50 +2GO C3 C5 H40 108.787 1.50 +2GO C3 C5 H41 108.787 1.50 +2GO H40 C5 H41 107.670 1.50 +2GO C5 C6 C7 113.945 2.56 +2GO C5 C6 H42 108.455 2.25 +2GO C5 C6 H43 108.455 2.25 +2GO C7 C6 H42 108.686 1.50 +2GO C7 C6 H43 108.686 1.50 +2GO H42 C6 H43 107.566 1.82 +2GO C6 C7 C8 113.555 1.50 +2GO C6 C7 H44 108.411 1.50 +2GO C6 C7 H45 108.411 1.50 +2GO C8 C7 H44 108.535 1.50 +2GO C8 C7 H45 108.535 1.50 +2GO H44 C7 H45 107.516 1.50 +2GO C9 C8 C7 111.582 1.50 +2GO C9 C8 C10 111.582 1.50 +2GO C9 C8 H46 108.047 1.59 +2GO C7 C8 C10 112.181 3.00 +2GO C7 C8 H46 106.964 2.50 +2GO C10 C8 H46 106.964 2.50 +2GO C8 C9 H47 109.709 1.50 +2GO C8 C9 H48 109.709 1.50 +2GO C8 C9 H49 109.709 1.50 +2GO H47 C9 H48 109.390 1.50 +2GO H47 C9 H49 109.390 1.50 +2GO H48 C9 H49 109.390 1.50 +2GO C8 C10 C11 113.555 1.50 +2GO C8 C10 H50 108.535 1.50 +2GO C8 C10 H51 108.535 1.50 +2GO C11 C10 H50 108.411 1.50 +2GO C11 C10 H51 108.411 1.50 +2GO H50 C10 H51 107.516 1.50 +2GO C10 C11 C12 114.412 3.00 +2GO C10 C11 H52 108.686 1.50 +2GO C10 C11 H53 108.686 1.50 +2GO C12 C11 H52 108.686 1.50 +2GO C12 C11 H53 108.686 1.50 +2GO H52 C11 H53 107.566 1.82 +2GO C11 C12 C13 113.555 1.50 +2GO C11 C12 H54 108.411 1.50 +2GO C11 C12 H55 108.411 1.50 +2GO C13 C12 H54 108.535 1.50 +2GO C13 C12 H55 108.535 1.50 +2GO H54 C12 H55 107.516 1.50 +2GO C14 C13 C12 111.582 1.50 +2GO C14 C13 C15 111.582 1.50 +2GO C14 C13 H56 108.047 1.59 +2GO C12 C13 C15 112.181 3.00 +2GO C12 C13 H56 106.964 2.50 +2GO C15 C13 H56 106.964 2.50 +2GO C13 C14 H57 109.709 1.50 +2GO C13 C14 H58 109.709 1.50 +2GO C13 C14 H59 109.709 1.50 +2GO H57 C14 H58 109.390 1.50 +2GO H57 C14 H59 109.390 1.50 +2GO H58 C14 H59 109.390 1.50 +2GO C13 C15 C16 113.555 1.50 +2GO C13 C15 H60 108.535 1.50 +2GO C13 C15 H61 108.535 1.50 +2GO C16 C15 H60 108.411 1.50 +2GO C16 C15 H61 108.411 1.50 +2GO H60 C15 H61 107.516 1.50 +2GO C17 C16 C15 114.412 3.00 +2GO C17 C16 H62 108.686 1.50 +2GO C17 C16 H63 108.686 1.50 +2GO C15 C16 H62 108.686 1.50 +2GO C15 C16 H63 108.686 1.50 +2GO H62 C16 H63 107.566 1.82 +2GO C18 C17 C16 115.401 1.50 +2GO C18 C17 H64 108.450 1.50 +2GO C18 C17 H65 108.450 1.50 +2GO C16 C17 H64 108.411 1.50 +2GO C16 C17 H65 108.411 1.50 +2GO H64 C17 H65 107.516 1.50 +2GO C19 C18 C20 110.647 1.82 +2GO C19 C18 C17 111.499 3.00 +2GO C19 C18 H66 107.962 1.81 +2GO C20 C18 C17 111.499 3.00 +2GO C20 C18 H66 107.962 1.81 +2GO C17 C18 H66 107.743 1.50 +2GO C18 C20 H67 109.527 1.50 +2GO C18 C20 H68 109.527 1.50 +2GO C18 C20 H69 109.527 1.50 +2GO H67 C20 H68 109.390 1.50 +2GO H67 C20 H69 109.390 1.50 +2GO H68 C20 H69 109.390 1.50 +2GO C18 C19 H70 109.527 1.50 +2GO C18 C19 H71 109.527 1.50 +2GO C18 C19 H72 109.527 1.50 +2GO H70 C19 H71 109.390 1.50 +2GO H70 C19 H72 109.390 1.50 +2GO H71 C19 H72 109.390 1.50 +2GO ND ZN NC 88.06 3.41 +2GO ND ZN NB 159.23 7.01 +2GO ND ZN NA 88.06 3.41 +2GO NC ZN NB 88.06 3.41 +2GO NC ZN NA 159.23 7.01 +2GO NB ZN NA 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -733,99 +740,73 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2GO sp2_sp2_119 C2D C1D CHD C4C 180.000 5.0 2 -2GO sp2_sp2_122 ND C1D CHD H10 180.000 5.0 2 -2GO const_49 C2D C1D ND C4D 0.000 0.0 1 -2GO sp2_sp2_123 C3C C4C CHD C1D 180.000 5.0 2 -2GO sp2_sp2_126 NC C4C CHD H10 180.000 5.0 2 -2GO const_47 C3D C4D ND C1D 0.000 0.0 1 -2GO sp2_sp2_59 C3D C4D CHA CBD 0.000 5.0 1 -2GO sp2_sp2_62 ND C4D CHA C1A 0.000 5.0 1 -2GO const_117 C3C C4C NC C1C 0.000 0.0 1 -2GO const_29 C2C C1C NC C4C 0.000 0.0 1 -2GO const_39 C2C C3C C4C NC 0.000 0.0 1 -2GO const_42 CAC C3C C4C CHD 0.000 0.0 1 -2GO sp2_sp3_62 C4C C3C CAC CBC -90.000 20.0 6 -2GO const_35 C1C C2C C3C C4C 0.000 0.0 1 -2GO const_38 CMC C2C C3C CAC 0.000 0.0 1 -2GO sp3_sp3_152 C3C CAC CBC H13 180.000 10.0 3 -2GO sp2_sp3_55 C1C C2C CMC H16 150.000 20.0 6 -2GO const_31 NC C1C C2C C3C 0.000 0.0 1 -2GO const_34 CHC C1C C2C CMC 0.000 0.0 1 -2GO sp2_sp2_81 O1D CGD O2D CED 180.000 5.0 2 -2GO sp2_sp2_83 CHA CBD CGD O2D 180.000 5.0 2 -2GO sp2_sp2_86 CAD CBD CGD O1D 180.000 5.0 2 -2GO sp2_sp2_113 C2C C1C CHC C4B 180.000 5.0 2 -2GO sp2_sp2_116 NC C1C CHC H19 180.000 5.0 2 -2GO sp2_sp2_105 C3B C4B CHC C1C 180.000 5.0 2 -2GO sp2_sp2_108 NB C4B CHC H19 180.000 5.0 2 -2GO const_101 C3B C4B NB C1B 0.000 0.0 1 -2GO const_15 C2B C1B NB C4B 0.000 0.0 1 -2GO const_25 C2B C3B C4B NB 0.000 0.0 1 -2GO const_28 CAB C3B C4B CHC 0.000 0.0 1 -2GO sp2_sp2_97 C2B C3B CAB CBB 180.000 5.0 2 -2GO sp2_sp2_100 C4B C3B CAB OBB 180.000 5.0 2 -2GO const_21 C1B C2B C3B C4B 0.000 0.0 1 -2GO const_24 CMB C2B C3B CAB 0.000 0.0 1 -2GO sp2_sp3_43 OBB CAB CBB H20 0.000 20.0 6 -2GO sp2_sp3_37 C1B C2B CMB H23 150.000 20.0 6 -2GO const_17 NB C1B C2B C3B 0.000 0.0 1 -2GO const_20 CHB C1B C2B CMB 0.000 0.0 1 -2GO sp3_sp3_149 H1 CED O2D CGD -60.000 20.0 3 -2GO sp2_sp2_77 C2B C1B CHB C4A 180.000 5.0 2 -2GO sp2_sp2_80 NB C1B CHB H26 180.000 5.0 2 -2GO sp2_sp2_73 C3A C4A CHB C1B 180.000 5.0 2 -2GO sp2_sp2_76 NA C4A CHB H26 180.000 5.0 2 -2GO sp2_sp2_89 C2A C1A CHA CBD 180.000 5.0 2 -2GO sp2_sp2_92 NA C1A CHA C4D 180.000 5.0 2 -2GO const_87 C2A C1A NA C4A 0.000 0.0 1 -2GO const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -2GO const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -2GO const_13 C3A C4A NA C1A 0.000 0.0 1 -2GO const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -2GO const_12 CMA C3A C4A CHB 0.000 0.0 1 -2GO sp2_sp3_19 C2A C3A CMA H27 150.000 20.0 6 -2GO const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -2GO const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -2GO sp2_sp3_32 C3A C2A CAA CBA -90.000 20.0 6 -2GO sp3_sp3_136 C2A CAA CBA CGA 180.000 10.0 3 -2GO sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -2GO sp2_sp2_71 O1A CGA O2A C1 180.000 5.0 2 -2GO sp3_sp3_145 C2 C1 O2A CGA 180.000 20.0 3 -2GO sp2_sp3_14 C3 C2 C1 O2A 120.000 20.0 6 -2GO sp2_sp2_67 C1 C2 C3 C5 180.000 5.0 2 -2GO sp2_sp2_70 H36 C2 C3 C4 180.000 5.0 2 -2GO sp2_sp3_7 C5 C3 C4 H37 0.000 20.0 6 -2GO sp2_sp3_2 C4 C3 C5 C6 120.000 20.0 6 -2GO sp3_sp3_37 C3 C5 C6 C7 180.000 10.0 3 -2GO sp2_sp2_55 CAD CBD CHA C4D 0.000 5.0 1 -2GO sp2_sp2_58 CGD CBD CHA C1A 0.000 5.0 1 -2GO sp2_sp2_93 C3D CAD CBD CHA 0.000 5.0 1 -2GO sp2_sp2_96 OBD CAD CBD CGD 0.000 5.0 1 -2GO sp3_sp3_46 C5 C6 C7 C8 180.000 10.0 3 -2GO sp3_sp3_64 C6 C7 C8 C9 180.000 10.0 3 -2GO sp3_sp3_19 C7 C8 C9 H47 180.000 10.0 3 -2GO sp3_sp3_73 C11 C10 C8 C9 180.000 10.0 3 -2GO sp3_sp3_91 C8 C10 C11 C12 180.000 10.0 3 -2GO sp3_sp3_100 C10 C11 C12 C13 180.000 10.0 3 -2GO sp3_sp3_109 C11 C12 C13 C14 180.000 10.0 3 -2GO sp3_sp3_82 C12 C13 C14 H57 180.000 10.0 3 -2GO sp3_sp3_118 C14 C13 C15 C16 180.000 10.0 3 -2GO sp3_sp3_127 C13 C15 C16 C17 180.000 10.0 3 -2GO sp2_sp2_103 CBD CAD OBD H6 180.000 5.0 2 -2GO sp2_sp2_63 C4D C3D CAD CBD 0.000 5.0 1 -2GO sp2_sp2_66 C2D C3D CAD OBD 0.000 5.0 1 -2GO sp3_sp3_55 C15 C16 C17 C18 180.000 10.0 3 -2GO sp3_sp3_29 C16 C17 C18 C19 -60.000 10.0 3 -2GO sp3_sp3_10 C19 C18 C20 H67 180.000 10.0 3 -2GO sp3_sp3_4 C20 C18 C19 H70 60.000 10.0 3 -2GO const_43 CAD C3D C4D CHA 0.000 0.0 1 -2GO const_46 C2D C3D C4D ND 0.000 0.0 1 -2GO const_109 C1D C2D C3D C4D 0.000 0.0 1 -2GO const_112 CMD C2D C3D CAD 0.000 0.0 1 -2GO const_51 ND C1D C2D C3D 0.000 0.0 1 -2GO const_54 CHD C1D C2D CMD 0.000 0.0 1 -2GO sp2_sp3_49 C3D C2D CMD H7 150.000 20.0 6 +2GO sp2_sp2_1 ND C1D CHD C4C 0.000 5.0 2 +2GO const_0 CHD C1D ND C4D 180.000 0.0 1 +2GO sp2_sp2_2 NC C4C CHD C1D 0.000 5.0 2 +2GO const_1 CHA C4D ND C1D 180.000 0.0 1 +2GO sp2_sp2_3 C3D C4D CHA C1A 180.000 5.0 1 +2GO const_2 CHD C4C NC C1C 180.000 0.0 1 +2GO const_3 CHC C1C NC C4C 180.000 0.0 1 +2GO const_4 CAC C3C C4C CHD 0.000 0.0 1 +2GO sp2_sp3_1 C4C C3C CAC CBC -90.000 20.0 6 +2GO const_5 CMC C2C C3C CAC 0.000 0.0 1 +2GO sp3_sp3_1 C3C CAC CBC H13 180.000 10.0 3 +2GO sp2_sp3_2 C1C C2C CMC H16 150.000 20.0 6 +2GO const_6 CHC C1C C2C CMC 0.000 0.0 1 +2GO sp2_sp2_4 O1D CGD O2D CED 180.000 5.0 2 +2GO sp2_sp2_5 CHA CBD CGD O1D 0.000 5.0 2 +2GO sp2_sp2_6 NC C1C CHC C4B 0.000 5.0 2 +2GO sp2_sp2_7 C3B C4B CHC C1C 180.000 5.0 2 +2GO const_7 CHC C4B NB C1B 180.000 0.0 1 +2GO const_8 CHB C1B NB C4B 180.000 0.0 1 +2GO const_9 CAB C3B C4B CHC 0.000 0.0 1 +2GO sp2_sp2_8 C2B C3B CAB OBB 0.000 5.0 2 +2GO const_10 CMB C2B C3B CAB 0.000 0.0 1 +2GO sp2_sp3_3 OBB CAB CBB H20 0.000 20.0 6 +2GO sp2_sp3_4 C1B C2B CMB H23 150.000 20.0 6 +2GO const_11 CHB C1B C2B CMB 0.000 0.0 1 +2GO sp2_sp3_5 H1 CED O2D CGD -60.000 20.0 3 +2GO sp2_sp2_9 C2B C1B CHB C4A 180.000 5.0 2 +2GO sp2_sp2_10 C3A C4A CHB C1B 180.000 5.0 2 +2GO sp2_sp2_11 C2A C1A CHA CBD 180.000 5.0 2 +2GO const_12 C2A C1A NA C4A 0.000 0.0 1 +2GO const_13 NA C1A C2A CAA 180.000 0.0 1 +2GO const_14 CHB C4A NA C1A 180.000 0.0 1 +2GO const_15 CMA C3A C4A CHB 0.000 0.0 1 +2GO sp2_sp3_6 C2A C3A CMA H27 150.000 20.0 6 +2GO const_16 CAA C2A C3A CMA 0.000 0.0 1 +2GO sp2_sp3_7 C3A C2A CAA CBA -90.000 20.0 6 +2GO sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +2GO sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +2GO sp2_sp2_12 O1A CGA O2A C1 180.000 5.0 2 +2GO sp2_sp3_9 C2 C1 O2A CGA 180.000 20.0 3 +2GO sp2_sp3_10 C3 C2 C1 O2A 120.000 20.0 6 +2GO sp2_sp2_13 C1 C2 C3 C5 180.000 5.0 2 +2GO sp2_sp3_11 C5 C3 C4 H37 0.000 20.0 6 +2GO sp2_sp3_12 C4 C3 C5 C6 120.000 20.0 6 +2GO sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +2GO sp2_sp2_14 CGD CBD CHA C1A 0.000 5.0 1 +2GO sp2_sp2_15 OBD CAD CBD CGD 0.000 5.0 1 +2GO sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +2GO sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +2GO sp3_sp3_6 C7 C8 C9 H47 180.000 10.0 3 +2GO sp3_sp3_7 C11 C10 C8 C9 180.000 10.0 3 +2GO sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +2GO sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +2GO sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +2GO sp3_sp3_11 C12 C13 C14 H57 180.000 10.0 3 +2GO sp3_sp3_12 C14 C13 C15 C16 180.000 10.0 3 +2GO sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +2GO sp2_sp2_16 CBD CAD OBD H6 180.000 5.0 2 +2GO sp2_sp2_17 C4D C3D CAD OBD 180.000 5.0 1 +2GO sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +2GO sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +2GO sp3_sp3_16 C19 C18 C20 H67 180.000 10.0 3 +2GO sp3_sp3_17 C20 C18 C19 H70 60.000 10.0 3 +2GO const_17 CAD C3D C4D CHA 0.000 0.0 1 +2GO const_18 CMD C2D C3D CAD 0.000 0.0 1 +2GO const_19 CHD C1D C2D CMD 0.000 0.0 1 +2GO sp2_sp3_13 C3D C2D CMD H7 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -844,6 +825,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +2GO plan-16 ZN 0.060 +2GO plan-16 NA 0.060 +2GO plan-16 C4A 0.060 +2GO plan-16 C1A 0.060 +2GO plan-17 ZN 0.060 +2GO plan-17 NB 0.060 +2GO plan-17 C1B 0.060 +2GO plan-17 C4B 0.060 +2GO plan-18 ZN 0.060 +2GO plan-18 ND 0.060 +2GO plan-18 C4D 0.060 +2GO plan-18 C1D 0.060 +2GO plan-19 ZN 0.060 +2GO plan-19 NC 0.060 +2GO plan-19 C1C 0.060 +2GO plan-19 C4C 0.060 2GO plan-1 C1D 0.020 2GO plan-1 C2D 0.020 2GO plan-1 C3D 0.020 @@ -961,14 +958,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -2GO acedrg 289 "dictionary generator" -2GO acedrg_database 12 "data source" -2GO rdkit 2019.09.1 "Chemoinformatics tool" -2GO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2GO servalcat 0.4.62 'optimization tool' +2GO acedrg 311 'dictionary generator' +2GO 'acedrg_database' 12 'data source' +2GO rdkit 2019.09.1 'Chemoinformatics tool' +2GO servalcat 0.4.93 'optimization tool' +2GO metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2I2.cif b/2/2I2.cif index 175944422a..2909abc652 100644 --- a/2/2I2.cif +++ b/2/2I2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 2I2 2I2 pentadecaoxodiphosphopentatungstate NON-POLYMER 35 25 . data_comp_2I2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,46 +20,46 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2I2 W1 W1 W W 8.00 -87.019 -13.813 4.499 -2I2 W2 W2 W W 8.00 -87.906 -13.982 2.067 -2I2 W3 W3 W W 8.00 -90.101 -15.196 2.009 -2I2 W4 W4 W W 8.00 -90.922 -15.848 4.301 -2I2 W5 W5 W W 8.00 -89.310 -14.911 6.128 -2I2 P1 P1 P P 0 -88.108 -16.241 3.805 -2I2 O1 O1 O O -1 -85.416 -14.016 5.159 -2I2 O2 O2 O O -1 -86.805 -12.106 4.766 -2I2 O3 O3 O O -1 -87.475 -12.420 1.419 -2I2 P2 P2 P P 0 -89.859 -13.200 4.050 -2I2 O4 O4 O O -1 -87.083 -14.725 0.721 -2I2 O5 O5 O O -1 -89.794 -16.113 0.556 -2I2 O6 O6 O O -1 -91.587 -14.616 1.298 -2I2 O10 O10 O O -1 -89.477 -14.161 7.694 -2I2 O11 O11 O O 0 -87.812 -17.737 3.608 -2I2 O12 O12 O O 0 -90.495 -11.853 3.667 -2I2 O13 O13 O O -2 -86.362 -13.867 2.883 -2I2 O14 O14 O OP -1 -88.394 -13.233 3.564 -2I2 O15 O15 O OP -1 -86.861 -15.544 4.362 -2I2 O16 O16 O O -2 -87.733 -14.171 6.050 -2I2 O17 O17 O O -2 -89.396 -13.842 1.166 -2I2 O18 O18 O OP -1 -88.455 -15.603 2.443 -2I2 O19 O19 O O -2 -90.855 -16.600 2.724 -2I2 O20 O20 O OP -1 -90.677 -14.349 3.424 -2I2 O21 O21 O O -2 -90.999 -15.331 5.972 -2I2 O22 O22 O OP -1 -89.271 -16.075 4.807 -2I2 O23 O23 O OP -1 -89.887 -13.361 5.575 -2I2 O7 O7 O O -1 -92.626 -15.546 4.085 -2I2 O8 O8 O O -1 -91.226 -17.446 4.936 -2I2 O9 O9 O O -1 -88.814 -16.302 7.049 -2I2 H1 H1 H H 0 -85.354 -13.671 5.951 -2I2 H2 H2 H H 0 -87.398 -11.826 5.333 -2I2 H3 H3 H H 0 -88.082 -11.828 1.596 -2I2 H4 H4 H H 0 -87.342 -14.385 -0.032 -2I2 H5 H5 H H 0 -90.487 -16.573 0.316 -2I2 H6 H6 H H 0 -92.202 -15.226 1.279 -2I2 H7 H7 H H 0 -90.309 -14.038 7.901 -2I2 H8 H8 H H 0 -93.077 -15.786 4.785 -2I2 H9 H9 H H 0 -91.891 -17.834 4.538 -2I2 H10 H10 H H 0 -89.508 -16.669 7.415 +2I2 W1 W1 W W 8.00 -87.057 -13.854 4.614 +2I2 W2 W2 W W 8.00 -87.822 -14.003 2.053 +2I2 W3 W3 W W 8.00 -90.194 -15.185 1.905 +2I2 W5 W5 W W 8.00 -89.363 -14.824 6.154 +2I2 W4 W4 W W 8.00 -91.091 -15.766 4.335 +2I2 P1 P1 P P 0 -88.270 -16.216 3.828 +2I2 O1 O1 O O -1 -85.453 -14.025 5.287 +2I2 O2 O2 O O -1 -86.784 -12.155 4.871 +2I2 O3 O3 O O -1 -87.377 -12.434 1.440 +2I2 P2 P2 P P 0 -89.839 -13.194 3.985 +2I2 O4 O4 O O -1 -86.929 -14.713 0.737 +2I2 O5 O5 O O -1 -89.921 -16.232 0.538 +2I2 O6 O6 O O -1 -91.634 -14.588 1.123 +2I2 O10 O10 O O -1 -89.551 -14.043 7.703 +2I2 O11 O11 O O 0 -88.055 -17.725 3.624 +2I2 O12 O12 O O 0 -90.420 -11.845 3.529 +2I2 O13 O13 O O -2 -86.377 -13.925 3.019 +2I2 O14 O14 O OP -1 -88.351 -13.287 3.559 +2I2 O15 O15 O OP -1 -86.993 -15.592 4.409 +2I2 O16 O16 O O -2 -87.774 -14.124 6.176 +2I2 O17 O17 O O -2 -89.304 -13.896 1.153 +2I2 O18 O18 O OP -1 -88.564 -15.545 2.458 +2I2 O19 O19 O O -2 -91.013 -16.467 2.748 +2I2 O20 O20 O OP -1 -90.676 -14.352 3.374 +2I2 O21 O21 O O -2 -91.051 -15.199 5.980 +2I2 O22 O22 O OP -1 -89.429 -15.989 4.830 +2I2 O23 O23 O OP -1 -89.917 -13.294 5.514 +2I2 O7 O7 O O -1 -92.783 -15.381 4.186 +2I2 O8 O8 O O -1 -91.452 -17.363 4.935 +2I2 O9 O9 O O -1 -88.935 -16.217 7.106 +2I2 H1 H1 H H 0 -85.423 -14.574 5.957 +2I2 H2 H2 H H 0 -87.434 -11.825 5.337 +2I2 H3 H3 H H 0 -88.006 -11.859 1.594 +2I2 H4 H4 H H 0 -87.440 -15.227 0.263 +2I2 H5 H5 H H 0 -90.636 -16.681 0.343 +2I2 H6 H6 H H 0 -92.337 -14.759 1.598 +2I2 H7 H7 H H 0 -90.378 -13.838 7.862 +2I2 H8 H8 H H 0 -93.199 -16.033 3.797 +2I2 H9 H9 H H 0 -92.119 -17.344 5.487 +2I2 H10 H10 H H 0 -89.637 -16.516 7.515 loop_ _chem_comp_acedrg.comp_id @@ -112,36 +111,36 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2I2 O1 W1 SING n 1.74 0.03 1.74 0.03 -2I2 O2 W1 SING n 1.74 0.03 1.74 0.03 -2I2 O3 W2 SING n 1.74 0.03 1.74 0.03 -2I2 O4 W2 SING n 1.74 0.03 1.74 0.03 -2I2 O5 W3 SING n 1.74 0.03 1.74 0.03 -2I2 O6 W3 SING n 1.74 0.03 1.74 0.03 -2I2 O10 W5 SING n 1.74 0.03 1.74 0.03 -2I2 O13 W1 SING n 1.74 0.03 1.74 0.03 -2I2 O13 W2 SING n 1.74 0.03 1.74 0.03 -2I2 O14 W1 SING n 1.74 0.03 1.74 0.03 -2I2 O14 W2 SING n 1.74 0.03 1.74 0.03 -2I2 O15 W1 SING n 1.74 0.03 1.74 0.03 -2I2 O16 W1 SING n 1.74 0.03 1.74 0.03 -2I2 O16 W5 SING n 1.74 0.03 1.74 0.03 -2I2 O17 W2 SING n 1.74 0.03 1.74 0.03 -2I2 O17 W3 SING n 1.74 0.03 1.74 0.03 -2I2 O18 W2 SING n 1.74 0.03 1.74 0.03 -2I2 O18 W3 SING n 1.74 0.03 1.74 0.03 -2I2 O19 W3 SING n 1.74 0.03 1.74 0.03 -2I2 O19 W4 SING n 1.74 0.03 1.74 0.03 -2I2 O20 W3 SING n 1.74 0.03 1.74 0.03 -2I2 O20 W4 SING n 1.74 0.03 1.74 0.03 -2I2 O21 W4 SING n 1.74 0.03 1.74 0.03 -2I2 O21 W5 SING n 1.74 0.03 1.74 0.03 -2I2 O22 W4 SING n 1.74 0.03 1.74 0.03 -2I2 O22 W5 SING n 1.74 0.03 1.74 0.03 -2I2 O23 W5 SING n 1.74 0.03 1.74 0.03 -2I2 O7 W4 SING n 1.74 0.03 1.74 0.03 -2I2 O8 W4 SING n 1.74 0.03 1.74 0.03 -2I2 O9 W5 SING n 1.74 0.03 1.74 0.03 +2I2 O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O2 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O4 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O5 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O6 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O10 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O13 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O13 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O14 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O14 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O15 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O16 W1 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O16 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O17 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O18 W2 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O18 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O19 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O19 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O20 W3 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O20 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O21 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O22 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O23 W5 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O7 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O8 W4 SINGLE n 1.74 0.03 1.74 0.03 +2I2 O9 W5 SINGLE n 1.74 0.03 1.74 0.03 2I2 P1 O11 DOUBLE n 1.538 0.0200 1.538 0.0200 2I2 P1 O15 SINGLE n 1.538 0.0200 1.538 0.0200 2I2 P1 O18 SINGLE n 1.538 0.0200 1.538 0.0200 @@ -170,18 +169,27 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 2I2 W1 O1 H1 109.47 5.0 2I2 W1 O2 H2 109.47 5.0 +2I2 W1 O13 W2 109.47 5.0 2I2 W1 O14 P2 109.47 5.0 +2I2 W1 O14 W2 109.47 5.0 2I2 W1 O15 P1 109.47 5.0 +2I2 W1 O16 W5 109.47 5.0 2I2 W2 O3 H3 109.47 5.0 2I2 W2 O4 H4 109.47 5.0 2I2 W2 O14 P2 109.47 5.0 +2I2 W2 O17 W3 109.47 5.0 2I2 W2 O18 P1 109.47 5.0 +2I2 W2 O18 W3 109.47 5.0 2I2 W3 O5 H5 109.47 5.0 2I2 W3 O6 H6 109.47 5.0 2I2 W3 O18 P1 109.47 5.0 +2I2 W3 O19 W4 109.47 5.0 2I2 W3 O20 P2 109.47 5.0 +2I2 W3 O20 W4 109.47 5.0 2I2 W5 O10 H7 109.47 5.0 +2I2 W5 O21 W4 109.47 5.0 2I2 W5 O22 P1 109.47 5.0 +2I2 W5 O22 W4 109.47 5.0 2I2 W5 O23 P2 109.47 5.0 2I2 W5 O9 H10 109.47 5.0 2I2 W4 O20 P2 109.47 5.0 @@ -200,81 +208,81 @@ _chem_comp_angle.value_angle_esd 2I2 O14 P2 O20 109.433 3.00 2I2 O14 P2 O23 109.433 3.00 2I2 O20 P2 O23 109.433 3.00 -2I2 O15 W1 O13 89.679 6.998 -2I2 O15 W1 O14 89.679 6.998 -2I2 O15 W1 O16 89.679 6.998 -2I2 O15 W1 O1 89.679 6.998 -2I2 O15 W1 O2 168.941 8.321 -2I2 O13 W1 O14 89.679 6.998 -2I2 O13 W1 O16 168.941 8.321 -2I2 O13 W1 O1 89.679 6.998 -2I2 O13 W1 O2 89.679 6.998 -2I2 O14 W1 O16 89.679 6.998 -2I2 O14 W1 O1 168.317 7.426 -2I2 O14 W1 O2 89.679 6.998 -2I2 O16 W1 O1 89.679 6.998 -2I2 O16 W1 O2 89.679 6.998 -2I2 O1 W1 O2 89.679 6.998 -2I2 O18 W2 O3 168.941 8.321 -2I2 O18 W2 O4 89.679 6.998 -2I2 O18 W2 O13 89.679 6.998 -2I2 O18 W2 O14 89.679 6.998 -2I2 O18 W2 O17 89.679 6.998 -2I2 O3 W2 O4 89.679 6.998 -2I2 O3 W2 O13 89.679 6.998 -2I2 O3 W2 O14 89.679 6.998 -2I2 O3 W2 O17 89.679 6.998 -2I2 O4 W2 O13 89.679 6.998 -2I2 O4 W2 O14 168.941 8.321 -2I2 O4 W2 O17 89.679 6.998 -2I2 O13 W2 O14 89.679 6.998 -2I2 O13 W2 O17 168.317 7.426 -2I2 O14 W2 O17 89.679 6.998 -2I2 O19 W3 O5 89.679 6.998 -2I2 O19 W3 O18 89.679 6.998 -2I2 O19 W3 O6 89.679 6.998 -2I2 O19 W3 O17 168.941 8.321 -2I2 O19 W3 O20 89.679 6.998 -2I2 O5 W3 O18 89.679 6.998 -2I2 O5 W3 O6 89.679 6.998 -2I2 O5 W3 O17 89.679 6.998 -2I2 O5 W3 O20 168.941 8.321 -2I2 O18 W3 O6 168.317 7.426 -2I2 O18 W3 O17 89.679 6.998 -2I2 O18 W3 O20 89.679 6.998 -2I2 O6 W3 O17 89.679 6.998 -2I2 O6 W3 O20 89.679 6.998 -2I2 O17 W3 O20 89.679 6.998 -2I2 O19 W4 O7 89.679 6.998 -2I2 O19 W4 O22 89.679 6.998 -2I2 O19 W4 O20 89.679 6.998 -2I2 O19 W4 O21 168.941 8.321 -2I2 O19 W4 O8 89.679 6.998 -2I2 O7 W4 O22 168.941 8.321 -2I2 O7 W4 O20 89.679 6.998 -2I2 O7 W4 O21 89.679 6.998 -2I2 O7 W4 O8 89.679 6.998 -2I2 O22 W4 O20 89.679 6.998 -2I2 O22 W4 O21 89.679 6.998 -2I2 O22 W4 O8 89.679 6.998 -2I2 O20 W4 O21 89.679 6.998 -2I2 O20 W4 O8 168.317 7.426 -2I2 O21 W4 O8 89.679 6.998 -2I2 O22 W5 O21 89.679 6.998 -2I2 O22 W5 O9 89.679 6.998 -2I2 O22 W5 O10 168.941 8.321 -2I2 O22 W5 O16 89.679 6.998 -2I2 O22 W5 O23 89.679 6.998 -2I2 O21 W5 O9 89.679 6.998 -2I2 O21 W5 O10 89.679 6.998 -2I2 O21 W5 O16 168.941 8.321 -2I2 O21 W5 O23 89.679 6.998 -2I2 O9 W5 O10 89.679 6.998 -2I2 O9 W5 O16 89.679 6.998 -2I2 O9 W5 O23 168.317 7.426 -2I2 O10 W5 O16 89.679 6.998 -2I2 O10 W5 O23 89.679 6.998 -2I2 O16 W5 O23 89.679 6.998 +2I2 O15 W1 O13 89.68 7.0 +2I2 O15 W1 O14 89.68 7.0 +2I2 O15 W1 O16 89.68 7.0 +2I2 O15 W1 O1 89.68 7.0 +2I2 O15 W1 O2 168.94 8.32 +2I2 O13 W1 O14 89.68 7.0 +2I2 O13 W1 O16 168.94 8.32 +2I2 O13 W1 O1 89.68 7.0 +2I2 O13 W1 O2 89.68 7.0 +2I2 O14 W1 O16 89.68 7.0 +2I2 O14 W1 O1 168.32 7.43 +2I2 O14 W1 O2 89.68 7.0 +2I2 O16 W1 O1 89.68 7.0 +2I2 O16 W1 O2 89.68 7.0 +2I2 O1 W1 O2 89.68 7.0 +2I2 O18 W2 O3 168.94 8.32 +2I2 O18 W2 O4 89.68 7.0 +2I2 O18 W2 O13 89.68 7.0 +2I2 O18 W2 O14 89.68 7.0 +2I2 O18 W2 O17 89.68 7.0 +2I2 O3 W2 O4 89.68 7.0 +2I2 O3 W2 O13 89.68 7.0 +2I2 O3 W2 O14 89.68 7.0 +2I2 O3 W2 O17 89.68 7.0 +2I2 O4 W2 O13 89.68 7.0 +2I2 O4 W2 O14 168.94 8.32 +2I2 O4 W2 O17 89.68 7.0 +2I2 O13 W2 O14 89.68 7.0 +2I2 O13 W2 O17 168.32 7.43 +2I2 O14 W2 O17 89.68 7.0 +2I2 O19 W3 O5 89.68 7.0 +2I2 O19 W3 O18 89.68 7.0 +2I2 O19 W3 O6 89.68 7.0 +2I2 O19 W3 O17 168.94 8.32 +2I2 O19 W3 O20 89.68 7.0 +2I2 O5 W3 O18 89.68 7.0 +2I2 O5 W3 O6 89.68 7.0 +2I2 O5 W3 O17 89.68 7.0 +2I2 O5 W3 O20 168.94 8.32 +2I2 O18 W3 O6 168.32 7.43 +2I2 O18 W3 O17 89.68 7.0 +2I2 O18 W3 O20 89.68 7.0 +2I2 O6 W3 O17 89.68 7.0 +2I2 O6 W3 O20 89.68 7.0 +2I2 O17 W3 O20 89.68 7.0 +2I2 O19 W4 O7 89.68 7.0 +2I2 O19 W4 O22 89.68 7.0 +2I2 O19 W4 O20 89.68 7.0 +2I2 O19 W4 O21 168.94 8.32 +2I2 O19 W4 O8 89.68 7.0 +2I2 O7 W4 O22 168.94 8.32 +2I2 O7 W4 O20 89.68 7.0 +2I2 O7 W4 O21 89.68 7.0 +2I2 O7 W4 O8 89.68 7.0 +2I2 O22 W4 O20 89.68 7.0 +2I2 O22 W4 O21 89.68 7.0 +2I2 O22 W4 O8 89.68 7.0 +2I2 O20 W4 O21 89.68 7.0 +2I2 O20 W4 O8 168.32 7.43 +2I2 O21 W4 O8 89.68 7.0 +2I2 O22 W5 O21 89.68 7.0 +2I2 O22 W5 O9 89.68 7.0 +2I2 O22 W5 O10 168.94 8.32 +2I2 O22 W5 O16 89.68 7.0 +2I2 O22 W5 O23 89.68 7.0 +2I2 O21 W5 O9 89.68 7.0 +2I2 O21 W5 O10 89.68 7.0 +2I2 O21 W5 O16 168.94 8.32 +2I2 O21 W5 O23 89.68 7.0 +2I2 O9 W5 O10 89.68 7.0 +2I2 O9 W5 O16 89.68 7.0 +2I2 O9 W5 O23 168.32 7.43 +2I2 O10 W5 O16 89.68 7.0 +2I2 O10 W5 O23 89.68 7.0 +2I2 O16 W5 O23 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -292,14 +300,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -2I2 acedrg 289 "dictionary generator" -2I2 acedrg_database 12 "data source" -2I2 rdkit 2019.09.1 "Chemoinformatics tool" -2I2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2I2 servalcat 0.4.62 'optimization tool' +2I2 acedrg 311 'dictionary generator' +2I2 'acedrg_database' 12 'data source' +2I2 rdkit 2019.09.1 'Chemoinformatics tool' +2I2 servalcat 0.4.93 'optimization tool' +2I2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2J0.cif b/2/2J0.cif index 39a5a779c3..e54f65499d 100644 --- a/2/2J0.cif +++ b/2/2J0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 2J0 2J0 . NON-POLYMER 75 51 . data_comp_2J0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,82 +20,82 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2J0 RU RU RU RU 0.00 0.472 15.001 17.744 -2J0 C14 C14 C CR6 0 -7.384 16.100 13.886 -2J0 C13 C13 C CR66 0 -6.026 16.356 14.257 -2J0 N4 N4 N NRD6 0 -5.395 15.503 15.091 -2J0 C7 C7 C CR66 0 -4.134 15.770 15.413 -2J0 C8 C8 C CR66 0 -3.431 14.859 16.315 -2J0 C9 C9 C CR16 0 -4.055 13.721 16.840 -2J0 C11 C11 C CR16 0 -3.354 12.899 17.680 -2J0 C12 C12 C CR16 0 -2.027 13.227 17.989 -2J0 C10 C10 C CR66 0 -2.081 15.110 16.685 -2J0 N1 N1 N NRD6 0 -1.395 14.291 17.518 -2J0 C18 C18 C CR16 0 -8.002 16.986 13.041 -2J0 C17 C17 C CR16 0 -7.344 18.124 12.527 -2J0 C16 C16 C CR16 0 -6.055 18.384 12.865 -2J0 C15 C15 C CR66 0 -5.352 17.512 13.740 -2J0 N3 N3 N NRD6 0 -4.066 17.773 14.076 -2J0 C6 C6 C CR66 0 -3.462 16.919 14.900 -2J0 C5 C5 C CR66 0 -2.074 17.178 15.280 -2J0 C1 C1 C CR66 0 -1.389 16.292 16.157 -2J0 C4 C4 C CR16 0 -1.379 18.294 14.798 -2J0 C3 C3 C CR16 0 -0.081 18.493 15.183 -2J0 C2 C2 C CR16 0 0.512 17.567 16.050 -2J0 N2 N2 N NRD6 0 -0.104 16.497 16.531 -2J0 N12 N12 N NRD6 0 2.361 15.743 17.897 -2J0 C36 C36 C CR66 0 3.072 15.099 16.936 -2J0 C38 C38 C CR16 0 3.015 16.587 18.683 -2J0 N5 N5 N NRD6 0 -0.108 16.072 19.370 -2J0 C20 C20 C CR16 0 -0.619 17.271 19.612 -2J0 C21 C21 C CR16 0 -0.883 17.717 20.909 -2J0 N6 N6 N NRD6 0 -0.642 16.978 21.967 -2J0 C19 C19 C CR66 0 0.157 15.274 20.436 -2J0 C22 C22 C CR66 0 -0.113 15.731 21.762 -2J0 C23 C23 C CR16 0 0.170 14.882 22.874 -2J0 C24 C24 C CR16 0 0.689 13.653 22.701 -2J0 C25 C25 C CR66 0 0.978 13.147 21.397 -2J0 N7 N7 N NRD6 0 1.507 11.891 21.248 -2J0 C27 C27 C CR16 0 1.753 11.476 20.028 -2J0 C28 C28 C CR16 0 1.495 12.267 18.905 -2J0 C26 C26 C CR66 0 0.714 13.956 20.250 -2J0 N8 N8 N NRD6 0 0.984 13.486 19.005 -2J0 N9 N9 N NRD6 0 1.097 13.914 16.145 -2J0 C29 C29 C CR66 0 2.427 14.167 16.043 -2J0 C30 C30 C CR16 0 0.569 13.046 15.293 -2J0 C31 C31 C CR16 0 1.336 12.403 14.318 -2J0 N10 N10 N NRD6 0 2.623 12.619 14.185 -2J0 C32 C32 C CR66 0 3.210 13.509 15.045 -2J0 C33 C33 C CR16 0 4.608 13.784 14.948 -2J0 C34 C34 C CR16 0 5.209 14.654 15.780 -2J0 C35 C35 C CR66 0 4.473 15.338 16.795 -2J0 N11 N11 N NRD6 0 5.109 16.219 17.630 -2J0 C37 C37 C CR16 0 4.386 16.820 18.544 -2J0 C39 C39 C CH3 0 -8.102 14.891 14.425 -2J0 H9 H9 H H 0 -4.948 13.516 16.622 -2J0 H11 H11 H H 0 -3.752 12.129 18.045 -2J0 H12 H12 H H 0 -1.555 12.655 18.568 -2J0 H18 H18 H H 0 -8.896 16.824 12.792 -2J0 H17 H17 H H 0 -7.798 18.705 11.951 -2J0 H16 H16 H H 0 -5.620 19.148 12.520 -2J0 H4 H4 H H 0 -1.794 18.907 14.215 -2J0 H3 H3 H H 0 0.406 19.235 14.872 -2J0 H2 H2 H H 0 1.405 17.714 16.308 -2J0 H38 H38 H H 0 2.535 17.048 19.362 -2J0 H20 H20 H H 0 -0.812 17.845 18.879 -2J0 H21 H21 H H 0 -1.250 18.586 21.032 -2J0 H23 H23 H H 0 -0.010 15.189 23.747 -2J0 H24 H24 H H 0 0.866 13.114 23.454 -2J0 H27 H27 H H 0 2.120 10.608 19.906 -2J0 H28 H28 H H 0 1.691 11.920 18.042 -2J0 H30 H30 H H 0 -0.361 12.856 15.349 -2J0 H31 H31 H H 0 0.911 11.789 13.729 -2J0 H33 H33 H H 0 5.120 13.347 14.287 -2J0 H34 H34 H H 0 6.134 14.815 15.692 -2J0 H37 H37 H H 0 4.810 17.435 19.133 -2J0 H392 H392 H H 0 -7.572 14.095 14.260 -2J0 H39 H39 H H 0 -8.965 14.793 13.990 -2J0 H391 H391 H H 0 -8.236 14.993 15.380 +2J0 RU RU RU RU 0.00 0.469 14.985 17.732 +2J0 C14 C14 C CR6 0 -7.425 16.098 13.872 +2J0 C13 C13 C CR66 0 -6.067 16.354 14.240 +2J0 N4 N4 N NRD6 0 -5.432 15.497 15.068 +2J0 C7 C7 C CR66 0 -4.171 15.764 15.388 +2J0 C8 C8 C CR66 0 -3.463 14.850 16.284 +2J0 C9 C9 C CR16 0 -4.075 13.705 16.810 +2J0 C11 C11 C CR16 0 -3.361 12.887 17.643 +2J0 C12 C12 C CR16 0 -2.034 13.222 17.945 +2J0 C10 C10 C CR66 0 -2.118 15.106 16.645 +2J0 N1 N1 N NRD6 1 -1.416 14.294 17.470 +2J0 C18 C18 C CR16 0 -8.047 16.988 13.032 +2J0 C17 C17 C CR16 0 -7.392 18.130 12.524 +2J0 C16 C16 C CR16 0 -6.103 18.390 12.859 +2J0 C15 C15 C CR66 0 -5.396 17.513 13.727 +2J0 N3 N3 N NRD6 0 -4.109 17.775 14.061 +2J0 C6 C6 C CR66 0 -3.502 16.918 14.879 +2J0 C5 C5 C CR66 0 -2.112 17.176 15.257 +2J0 C1 C1 C CR66 0 -1.432 16.286 16.124 +2J0 C4 C4 C CR16 0 -1.410 18.292 14.784 +2J0 C3 C3 C CR16 0 -0.111 18.480 15.173 +2J0 C2 C2 C CR16 0 0.478 17.545 16.034 +2J0 N2 N2 N NRD6 1 -0.147 16.475 16.503 +2J0 N12 N12 N NRD6 1 2.398 15.702 17.850 +2J0 C36 C36 C CR66 0 3.123 15.081 16.887 +2J0 C38 C38 C CR16 0 3.032 16.551 18.645 +2J0 N5 N5 N NRD6 1 -0.115 16.030 19.403 +2J0 C20 C20 C CR16 0 -0.633 17.231 19.618 +2J0 C21 C21 C CR16 0 -0.926 17.685 20.909 +2J0 N6 N6 N NRD6 0 -0.707 16.954 21.979 +2J0 C19 C19 C CR66 0 0.125 15.247 20.483 +2J0 C22 C22 C CR66 0 -0.172 15.706 21.795 +2J0 C23 C23 C CR16 0 0.093 14.855 22.912 +2J0 C24 C24 C CR16 0 0.619 13.626 22.745 +2J0 C25 C25 C CR66 0 0.933 13.126 21.443 +2J0 N7 N7 N NRD6 0 1.468 11.874 21.287 +2J0 C27 C27 C CR16 0 1.733 11.474 20.064 +2J0 C28 C28 C CR16 0 1.488 12.277 18.944 +2J0 C26 C26 C CR66 0 0.685 13.939 20.305 +2J0 N8 N8 N NRD6 1 0.972 13.493 19.057 +2J0 N9 N9 N NRD6 1 1.159 13.901 16.128 +2J0 C29 C29 C CR66 0 2.485 14.153 16.000 +2J0 C30 C30 C CR16 0 0.614 13.036 15.284 +2J0 C31 C31 C CR16 0 1.370 12.398 14.295 +2J0 N10 N10 N NRD6 0 2.657 12.617 14.142 +2J0 C32 C32 C CR66 0 3.255 13.506 14.996 +2J0 C33 C33 C CR16 0 4.651 13.793 14.888 +2J0 C34 C34 C CR16 0 5.250 14.665 15.721 +2J0 C35 C35 C CR66 0 4.514 15.337 16.746 +2J0 N11 N11 N NRD6 0 5.136 16.222 17.587 +2J0 C37 C37 C CR16 0 4.402 16.805 18.507 +2J0 C39 C39 C CH3 0 -8.140 14.885 14.406 +2J0 H9 H9 H H 0 -4.968 13.495 16.597 +2J0 H11 H11 H H 0 -3.751 12.113 18.009 +2J0 H12 H12 H H 0 -1.552 12.653 18.518 +2J0 H18 H18 H H 0 -8.941 16.826 12.785 +2J0 H17 H17 H H 0 -7.848 18.713 11.951 +2J0 H16 H16 H H 0 -5.670 19.156 12.517 +2J0 H4 H4 H H 0 -1.822 18.911 14.206 +2J0 H3 H3 H H 0 0.380 19.223 14.868 +2J0 H2 H2 H H 0 1.371 17.684 16.295 +2J0 H38 H38 H H 0 2.544 16.999 19.327 +2J0 H20 H20 H H 0 -0.810 17.799 18.876 +2J0 H21 H21 H H 0 -1.297 18.554 21.018 +2J0 H23 H23 H H 0 -0.104 15.160 23.782 +2J0 H24 H24 H H 0 0.784 13.086 23.500 +2J0 H27 H27 H H 0 2.105 10.608 19.936 +2J0 H28 H28 H H 0 1.697 11.943 18.078 +2J0 H30 H30 H H 0 -0.314 12.843 15.354 +2J0 H31 H31 H H 0 0.939 11.784 13.711 +2J0 H33 H33 H H 0 5.160 13.364 14.221 +2J0 H34 H34 H H 0 6.173 14.836 15.628 +2J0 H37 H37 H H 0 4.817 17.422 19.100 +2J0 H392 H392 H H 0 -7.609 14.091 14.236 +2J0 H39 H39 H H 0 -9.003 14.788 13.973 +2J0 H391 H391 H H 0 -8.272 14.981 15.362 loop_ _chem_comp_acedrg.comp_id @@ -188,12 +187,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2J0 N9 RU SING n 2.07 0.06 2.07 0.06 -2J0 N2 RU SING n 2.07 0.06 2.07 0.06 -2J0 N1 RU SING n 2.07 0.06 2.07 0.06 -2J0 RU N12 SING n 2.07 0.06 2.07 0.06 -2J0 RU N8 SING n 2.07 0.06 2.07 0.06 -2J0 RU N5 SING n 2.07 0.06 2.07 0.06 +2J0 N9 RU SINGLE n 2.07 0.06 2.07 0.06 +2J0 N2 RU SINGLE n 2.07 0.06 2.07 0.06 +2J0 N1 RU SINGLE n 2.07 0.06 2.07 0.06 +2J0 RU N12 SINGLE n 2.07 0.06 2.07 0.06 +2J0 RU N8 SINGLE n 2.07 0.06 2.07 0.06 +2J0 RU N5 SINGLE n 2.07 0.06 2.07 0.06 2J0 C17 C16 DOUBLE y 1.355 0.0100 1.355 0.0100 2J0 C18 C17 SINGLE y 1.410 0.0101 1.410 0.0101 2J0 C16 C15 SINGLE y 1.422 0.0100 1.422 0.0100 @@ -285,153 +284,165 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -2J0 C18 C14 C13 118.992 1.50 -2J0 C18 C14 C39 121.117 1.50 -2J0 C13 C14 C39 119.892 2.46 -2J0 C15 C13 C14 120.686 3.00 -2J0 C15 C13 N4 120.962 1.50 -2J0 C14 C13 N4 118.351 1.50 -2J0 C13 N4 C7 117.968 1.50 -2J0 C6 C7 N4 121.707 1.50 -2J0 C6 C7 C8 119.623 1.50 -2J0 N4 C7 C8 118.670 1.50 -2J0 C7 C8 C10 120.424 1.50 -2J0 C7 C8 C9 121.337 1.50 -2J0 C10 C8 C9 118.239 1.50 -2J0 C8 C9 C11 119.240 1.50 -2J0 C8 C9 H9 120.369 1.50 -2J0 C11 C9 H9 120.391 1.50 -2J0 C9 C11 C12 118.678 1.50 -2J0 C9 C11 H11 120.850 1.50 -2J0 C12 C11 H11 120.472 1.50 -2J0 C11 C12 N1 124.071 1.50 -2J0 C11 C12 H12 118.169 1.50 -2J0 N1 C12 H12 117.760 1.50 -2J0 C1 C10 C8 119.954 1.50 -2J0 C1 C10 N1 117.460 1.50 -2J0 C8 C10 N1 122.586 1.50 -2J0 C10 N1 C12 117.185 1.50 -2J0 C17 C18 C14 121.973 1.50 -2J0 C17 C18 H18 119.265 1.50 -2J0 C14 C18 H18 118.757 1.50 -2J0 C16 C17 C18 119.624 1.50 -2J0 C16 C17 H17 120.090 1.50 -2J0 C18 C17 H17 120.287 1.50 -2J0 C17 C16 C15 119.753 1.50 -2J0 C17 C16 H16 120.401 1.50 -2J0 C15 C16 H16 119.846 1.53 -2J0 C16 C15 N3 120.060 1.50 -2J0 C16 C15 C13 118.978 1.50 -2J0 N3 C15 C13 120.962 1.50 -2J0 C15 N3 C6 116.692 1.50 -2J0 N3 C6 C5 118.670 1.50 -2J0 N3 C6 C7 121.707 1.50 -2J0 C5 C6 C7 119.623 1.50 -2J0 C4 C5 C6 121.337 1.50 -2J0 C4 C5 C1 118.239 1.50 -2J0 C6 C5 C1 120.424 1.50 -2J0 C5 C1 N2 122.586 1.50 -2J0 C5 C1 C10 119.954 1.50 -2J0 N2 C1 C10 117.460 1.50 -2J0 C5 C4 C3 119.240 1.50 -2J0 C5 C4 H4 120.369 1.50 -2J0 C3 C4 H4 120.391 1.50 -2J0 C4 C3 C2 118.678 1.50 -2J0 C4 C3 H3 120.850 1.50 -2J0 C2 C3 H3 120.472 1.50 -2J0 C3 C2 N2 124.071 1.50 -2J0 C3 C2 H2 118.169 1.50 -2J0 N2 C2 H2 117.760 1.50 -2J0 C1 N2 C2 117.185 1.50 -2J0 C36 N12 C38 117.711 1.50 -2J0 C29 C36 C35 119.877 1.50 -2J0 C29 C36 N12 119.908 1.50 -2J0 C35 C36 N12 120.215 1.50 -2J0 N12 C38 C37 122.153 1.50 -2J0 N12 C38 H38 118.851 3.00 -2J0 C37 C38 H38 118.996 2.52 -2J0 C20 N5 C19 117.711 1.50 -2J0 N5 C20 C21 122.153 1.50 -2J0 N5 C20 H20 118.851 3.00 -2J0 C21 C20 H20 118.996 2.52 -2J0 C20 C21 N6 122.209 1.50 -2J0 C20 C21 H21 119.032 2.52 -2J0 N6 C21 H21 118.759 1.50 -2J0 C21 N6 C22 117.496 1.50 -2J0 N5 C19 C26 119.908 1.50 -2J0 N5 C19 C22 120.215 1.50 -2J0 C26 C19 C22 119.877 1.50 -2J0 C19 C22 N6 120.215 1.50 -2J0 C19 C22 C23 119.625 1.50 -2J0 N6 C22 C23 120.160 1.50 -2J0 C22 C23 C24 120.498 1.50 -2J0 C22 C23 H23 119.696 1.50 -2J0 C24 C23 H23 119.806 1.50 -2J0 C25 C24 C23 120.498 1.50 -2J0 C25 C24 H24 119.696 1.50 -2J0 C23 C24 H24 119.806 1.50 -2J0 C26 C25 N7 120.215 1.50 -2J0 C26 C25 C24 119.625 1.50 -2J0 N7 C25 C24 120.160 1.50 -2J0 C27 N7 C25 117.496 1.50 -2J0 C28 C27 N7 122.209 1.50 -2J0 C28 C27 H27 119.032 2.52 -2J0 N7 C27 H27 118.759 1.50 -2J0 N8 C28 C27 122.153 1.50 -2J0 N8 C28 H28 118.851 3.00 -2J0 C27 C28 H28 118.996 2.52 -2J0 N8 C26 C19 119.908 1.50 -2J0 N8 C26 C25 120.215 1.50 -2J0 C19 C26 C25 119.877 1.50 -2J0 C28 N8 C26 117.711 1.50 -2J0 C30 N9 C29 117.711 1.50 -2J0 C32 C29 N9 120.215 1.50 -2J0 C32 C29 C36 119.877 1.50 -2J0 N9 C29 C36 119.908 1.50 -2J0 C31 C30 N9 122.153 1.50 -2J0 C31 C30 H30 118.996 2.52 -2J0 N9 C30 H30 118.851 3.00 -2J0 N10 C31 C30 122.209 1.50 -2J0 N10 C31 H31 118.759 1.50 -2J0 C30 C31 H31 119.032 2.52 -2J0 C31 N10 C32 117.496 1.50 -2J0 N10 C32 C33 120.160 1.50 -2J0 N10 C32 C29 120.215 1.50 -2J0 C33 C32 C29 119.625 1.50 -2J0 C32 C33 C34 120.498 1.50 -2J0 C32 C33 H33 119.696 1.50 -2J0 C34 C33 H33 119.806 1.50 -2J0 C33 C34 C35 120.498 1.50 -2J0 C33 C34 H34 119.806 1.50 -2J0 C35 C34 H34 119.696 1.50 -2J0 C34 C35 C36 119.625 1.50 -2J0 C34 C35 N11 120.160 1.50 -2J0 C36 C35 N11 120.215 1.50 -2J0 C35 N11 C37 117.496 1.50 -2J0 N11 C37 C38 122.209 1.50 -2J0 N11 C37 H37 118.759 1.50 -2J0 C38 C37 H37 119.032 2.52 -2J0 C14 C39 H392 109.588 1.50 -2J0 C14 C39 H39 109.588 1.50 -2J0 C14 C39 H391 109.588 1.50 -2J0 H392 C39 H39 109.207 2.17 -2J0 H392 C39 H391 109.207 2.17 -2J0 H39 C39 H391 109.207 2.17 -2J0 N9 RU N2 90.003 2.689 -2J0 N9 RU N1 90.003 2.689 -2J0 N9 RU N12 90.003 2.689 -2J0 N9 RU N8 90.003 2.689 -2J0 N9 RU N5 180.0 3.121 -2J0 N2 RU N1 90.003 2.689 -2J0 N2 RU N12 90.003 2.689 -2J0 N2 RU N8 180.0 3.121 -2J0 N2 RU N5 90.003 2.689 -2J0 N1 RU N12 180.0 3.121 -2J0 N1 RU N8 90.003 2.689 -2J0 N1 RU N5 90.003 2.689 -2J0 N12 RU N8 90.003 2.689 -2J0 N12 RU N5 90.003 2.689 -2J0 N8 RU N5 90.003 2.689 +2J0 RU N9 C30 121.1445 5.0 +2J0 RU N9 C29 121.1445 5.0 +2J0 RU N2 C1 121.4075 5.0 +2J0 RU N2 C2 121.4075 5.0 +2J0 RU N1 C10 121.4075 5.0 +2J0 RU N1 C12 121.4075 5.0 +2J0 RU N12 C36 121.1445 5.0 +2J0 RU N12 C38 121.1445 5.0 +2J0 RU N8 C28 121.1445 5.0 +2J0 RU N8 C26 121.1445 5.0 +2J0 RU N5 C20 121.1445 5.0 +2J0 RU N5 C19 121.1445 5.0 +2J0 C18 C14 C13 118.992 1.50 +2J0 C18 C14 C39 121.117 1.50 +2J0 C13 C14 C39 119.892 2.46 +2J0 C15 C13 C14 120.686 3.00 +2J0 C15 C13 N4 120.962 1.50 +2J0 C14 C13 N4 118.351 1.50 +2J0 C13 N4 C7 117.968 1.50 +2J0 C6 C7 N4 121.707 1.50 +2J0 C6 C7 C8 119.623 1.50 +2J0 N4 C7 C8 118.670 1.50 +2J0 C7 C8 C10 120.424 1.50 +2J0 C7 C8 C9 121.337 1.50 +2J0 C10 C8 C9 118.239 1.50 +2J0 C8 C9 C11 119.240 1.50 +2J0 C8 C9 H9 120.369 1.50 +2J0 C11 C9 H9 120.391 1.50 +2J0 C9 C11 C12 118.678 1.50 +2J0 C9 C11 H11 120.850 1.50 +2J0 C12 C11 H11 120.472 1.50 +2J0 C11 C12 N1 124.071 1.50 +2J0 C11 C12 H12 118.169 1.50 +2J0 N1 C12 H12 117.760 1.50 +2J0 C1 C10 C8 119.954 1.50 +2J0 C1 C10 N1 117.460 1.50 +2J0 C8 C10 N1 122.586 1.50 +2J0 C10 N1 C12 117.185 1.50 +2J0 C17 C18 C14 121.973 1.50 +2J0 C17 C18 H18 119.265 1.50 +2J0 C14 C18 H18 118.757 1.50 +2J0 C16 C17 C18 119.624 1.50 +2J0 C16 C17 H17 120.090 1.50 +2J0 C18 C17 H17 120.287 1.50 +2J0 C17 C16 C15 119.753 1.50 +2J0 C17 C16 H16 120.401 1.50 +2J0 C15 C16 H16 119.846 1.53 +2J0 C16 C15 N3 120.060 1.50 +2J0 C16 C15 C13 118.978 1.50 +2J0 N3 C15 C13 120.962 1.50 +2J0 C15 N3 C6 116.692 1.50 +2J0 N3 C6 C5 118.670 1.50 +2J0 N3 C6 C7 121.707 1.50 +2J0 C5 C6 C7 119.623 1.50 +2J0 C4 C5 C6 121.337 1.50 +2J0 C4 C5 C1 118.239 1.50 +2J0 C6 C5 C1 120.424 1.50 +2J0 C5 C1 N2 122.586 1.50 +2J0 C5 C1 C10 119.954 1.50 +2J0 N2 C1 C10 117.460 1.50 +2J0 C5 C4 C3 119.240 1.50 +2J0 C5 C4 H4 120.369 1.50 +2J0 C3 C4 H4 120.391 1.50 +2J0 C4 C3 C2 118.678 1.50 +2J0 C4 C3 H3 120.850 1.50 +2J0 C2 C3 H3 120.472 1.50 +2J0 C3 C2 N2 124.071 1.50 +2J0 C3 C2 H2 118.169 1.50 +2J0 N2 C2 H2 117.760 1.50 +2J0 C1 N2 C2 117.185 1.50 +2J0 C36 N12 C38 117.711 1.50 +2J0 C29 C36 C35 119.877 1.50 +2J0 C29 C36 N12 119.908 1.50 +2J0 C35 C36 N12 120.215 1.50 +2J0 N12 C38 C37 122.153 1.50 +2J0 N12 C38 H38 118.851 3.00 +2J0 C37 C38 H38 118.996 2.52 +2J0 C20 N5 C19 117.711 1.50 +2J0 N5 C20 C21 122.153 1.50 +2J0 N5 C20 H20 118.851 3.00 +2J0 C21 C20 H20 118.996 2.52 +2J0 C20 C21 N6 122.209 1.50 +2J0 C20 C21 H21 119.032 2.52 +2J0 N6 C21 H21 118.759 1.50 +2J0 C21 N6 C22 117.496 1.50 +2J0 N5 C19 C26 119.908 1.50 +2J0 N5 C19 C22 120.215 1.50 +2J0 C26 C19 C22 119.877 1.50 +2J0 C19 C22 N6 120.215 1.50 +2J0 C19 C22 C23 119.625 1.50 +2J0 N6 C22 C23 120.160 1.50 +2J0 C22 C23 C24 120.498 1.50 +2J0 C22 C23 H23 119.696 1.50 +2J0 C24 C23 H23 119.806 1.50 +2J0 C25 C24 C23 120.498 1.50 +2J0 C25 C24 H24 119.696 1.50 +2J0 C23 C24 H24 119.806 1.50 +2J0 C26 C25 N7 120.215 1.50 +2J0 C26 C25 C24 119.625 1.50 +2J0 N7 C25 C24 120.160 1.50 +2J0 C27 N7 C25 117.496 1.50 +2J0 C28 C27 N7 122.209 1.50 +2J0 C28 C27 H27 119.032 2.52 +2J0 N7 C27 H27 118.759 1.50 +2J0 N8 C28 C27 122.153 1.50 +2J0 N8 C28 H28 118.851 3.00 +2J0 C27 C28 H28 118.996 2.52 +2J0 N8 C26 C19 119.908 1.50 +2J0 N8 C26 C25 120.215 1.50 +2J0 C19 C26 C25 119.877 1.50 +2J0 C28 N8 C26 117.711 1.50 +2J0 C30 N9 C29 117.711 1.50 +2J0 C32 C29 N9 120.215 1.50 +2J0 C32 C29 C36 119.877 1.50 +2J0 N9 C29 C36 119.908 1.50 +2J0 C31 C30 N9 122.153 1.50 +2J0 C31 C30 H30 118.996 2.52 +2J0 N9 C30 H30 118.851 3.00 +2J0 N10 C31 C30 122.209 1.50 +2J0 N10 C31 H31 118.759 1.50 +2J0 C30 C31 H31 119.032 2.52 +2J0 C31 N10 C32 117.496 1.50 +2J0 N10 C32 C33 120.160 1.50 +2J0 N10 C32 C29 120.215 1.50 +2J0 C33 C32 C29 119.625 1.50 +2J0 C32 C33 C34 120.498 1.50 +2J0 C32 C33 H33 119.696 1.50 +2J0 C34 C33 H33 119.806 1.50 +2J0 C33 C34 C35 120.498 1.50 +2J0 C33 C34 H34 119.806 1.50 +2J0 C35 C34 H34 119.696 1.50 +2J0 C34 C35 C36 119.625 1.50 +2J0 C34 C35 N11 120.160 1.50 +2J0 C36 C35 N11 120.215 1.50 +2J0 C35 N11 C37 117.496 1.50 +2J0 N11 C37 C38 122.209 1.50 +2J0 N11 C37 H37 118.759 1.50 +2J0 C38 C37 H37 119.032 2.52 +2J0 C14 C39 H392 109.588 1.50 +2J0 C14 C39 H39 109.588 1.50 +2J0 C14 C39 H391 109.588 1.50 +2J0 H392 C39 H39 109.207 2.17 +2J0 H392 C39 H391 109.207 2.17 +2J0 H39 C39 H391 109.207 2.17 +2J0 N9 RU N2 90.0 2.69 +2J0 N9 RU N1 90.0 2.69 +2J0 N9 RU N12 90.0 2.69 +2J0 N9 RU N8 90.0 2.69 +2J0 N9 RU N5 180.0 3.12 +2J0 N2 RU N1 90.0 2.69 +2J0 N2 RU N12 90.0 2.69 +2J0 N2 RU N8 180.0 3.12 +2J0 N2 RU N5 90.0 2.69 +2J0 N1 RU N12 180.0 3.12 +2J0 N1 RU N8 90.0 2.69 +2J0 N1 RU N5 90.0 2.69 +2J0 N12 RU N8 90.0 2.69 +2J0 N12 RU N5 90.0 2.69 +2J0 N8 RU N5 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -443,105 +454,95 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -2J0 const_163 C15 C13 C14 C18 0.000 0.0 1 -2J0 const_166 N4 C13 C14 C39 0.000 0.0 1 -2J0 const_33 C13 C14 C18 C17 0.000 0.0 1 -2J0 const_36 C39 C14 C18 H18 0.000 0.0 1 -2J0 sp2_sp3_1 C18 C14 C39 H392 150.000 20.0 6 -2J0 const_37 C16 C17 C18 C14 0.000 0.0 1 -2J0 const_40 H17 C17 C18 H18 0.000 0.0 1 -2J0 const_41 C15 C16 C17 C18 0.000 0.0 1 -2J0 const_44 H16 C16 C17 H17 0.000 0.0 1 -2J0 const_45 C13 C15 C16 C17 0.000 0.0 1 -2J0 const_48 N3 C15 C16 H16 0.000 0.0 1 -2J0 const_53 C13 C15 N3 C6 0.000 0.0 1 -2J0 const_55 C7 C6 N3 C15 0.000 0.0 1 -2J0 const_21 C1 C5 C6 C7 0.000 0.0 1 -2J0 const_24 C4 C5 C6 N3 0.000 0.0 1 -2J0 const_25 N2 C1 C5 C4 0.000 0.0 1 -2J0 const_28 C10 C1 C5 C6 0.000 0.0 1 -2J0 const_93 C3 C4 C5 C1 0.000 0.0 1 -2J0 const_96 H4 C4 C5 C6 0.000 0.0 1 -2J0 const_107 C5 C1 N2 C2 0.000 0.0 1 -2J0 const_97 C2 C3 C4 C5 0.000 0.0 1 -2J0 const_100 H3 C3 C4 H4 0.000 0.0 1 -2J0 const_101 N2 C2 C3 C4 0.000 0.0 1 -2J0 const_104 H2 C2 C3 H3 0.000 0.0 1 -2J0 const_49 C14 C13 C15 C16 0.000 0.0 1 -2J0 const_52 N4 C13 C15 N3 0.000 0.0 1 -2J0 const_167 C15 C13 N4 C7 0.000 0.0 1 -2J0 const_105 C3 C2 N2 C1 0.000 0.0 1 -2J0 const_149 C35 C36 N12 C38 0.000 0.0 1 -2J0 const_179 C37 C38 N12 C36 0.000 0.0 1 -2J0 const_133 C32 C29 C36 C35 0.000 0.0 1 -2J0 const_136 N9 C29 C36 N12 0.000 0.0 1 -2J0 const_151 C34 C35 C36 C29 0.000 0.0 1 -2J0 const_154 N11 C35 C36 N12 0.000 0.0 1 -2J0 const_159 N11 C37 C38 N12 0.000 0.0 1 -2J0 const_162 H37 C37 C38 H38 0.000 0.0 1 -2J0 const_59 C21 C20 N5 C19 0.000 0.0 1 -2J0 const_181 C22 C19 N5 C20 0.000 0.0 1 -2J0 const_61 N5 C20 C21 N6 0.000 0.0 1 -2J0 const_64 H20 C20 C21 H21 0.000 0.0 1 -2J0 const_65 C20 C21 N6 C22 0.000 0.0 1 -2J0 const_67 C19 C22 N6 C21 0.000 0.0 1 -2J0 const_69 N5 C19 C22 N6 0.000 0.0 1 -2J0 const_72 C26 C19 C22 C23 0.000 0.0 1 -2J0 const_73 C22 C19 C26 C25 0.000 0.0 1 -2J0 const_76 N5 C19 C26 N8 0.000 0.0 1 -2J0 const_57 C6 C7 N4 C13 0.000 0.0 1 -2J0 const_89 C19 C22 C23 C24 0.000 0.0 1 -2J0 const_92 N6 C22 C23 H23 0.000 0.0 1 -2J0 const_85 C22 C23 C24 C25 0.000 0.0 1 -2J0 const_88 H23 C23 C24 H24 0.000 0.0 1 -2J0 const_81 C23 C24 C25 C26 0.000 0.0 1 -2J0 const_84 H24 C24 C25 N7 0.000 0.0 1 -2J0 const_183 C26 C25 N7 C27 0.000 0.0 1 -2J0 const_77 N7 C25 C26 N8 0.000 0.0 1 -2J0 const_80 C24 C25 C26 C19 0.000 0.0 1 -2J0 const_117 C28 C27 N7 C25 0.000 0.0 1 -2J0 const_113 N7 C27 C28 N8 0.000 0.0 1 -2J0 const_116 H27 C27 C28 H28 0.000 0.0 1 -2J0 const_111 C27 C28 N8 C26 0.000 0.0 1 -2J0 const_109 C25 C26 N8 C28 0.000 0.0 1 -2J0 const_173 C32 C29 N9 C30 0.000 0.0 1 -2J0 const_119 C31 C30 N9 C29 0.000 0.0 1 -2J0 const_17 N3 C6 C7 N4 0.000 0.0 1 -2J0 const_20 C5 C6 C7 C8 0.000 0.0 1 -2J0 const_169 C6 C7 C8 C10 0.000 0.0 1 -2J0 const_172 N4 C7 C8 C9 0.000 0.0 1 -2J0 const_129 N9 C29 C32 N10 0.000 0.0 1 -2J0 const_132 C36 C29 C32 C33 0.000 0.0 1 -2J0 const_121 N9 C30 C31 N10 0.000 0.0 1 -2J0 const_124 H30 C30 C31 H31 0.000 0.0 1 -2J0 const_125 C30 C31 N10 C32 0.000 0.0 1 -2J0 const_127 C29 C32 N10 C31 0.000 0.0 1 -2J0 const_137 C29 C32 C33 C34 0.000 0.0 1 -2J0 const_140 N10 C32 C33 H33 0.000 0.0 1 -2J0 const_141 C32 C33 C34 C35 0.000 0.0 1 -2J0 const_144 H33 C33 C34 H34 0.000 0.0 1 -2J0 const_145 C33 C34 C35 C36 0.000 0.0 1 -2J0 const_148 H34 C34 C35 N11 0.000 0.0 1 -2J0 const_155 C36 C35 N11 C37 0.000 0.0 1 -2J0 const_157 C38 C37 N11 C35 0.000 0.0 1 -2J0 const_175 C10 C8 C9 C11 0.000 0.0 1 -2J0 const_178 C7 C8 C9 H9 0.000 0.0 1 -2J0 const_sp2_sp2_1 C1 C10 C8 C7 0.000 0.0 1 -2J0 const_sp2_sp2_4 N1 C10 C8 C9 0.000 0.0 1 -2J0 const_13 C12 C11 C9 C8 0.000 0.0 1 -2J0 const_16 H11 C11 C9 H9 0.000 0.0 1 -2J0 const_sp2_sp2_9 C9 C11 C12 N1 0.000 0.0 1 -2J0 const_12 H11 C11 C12 H12 0.000 0.0 1 -2J0 const_sp2_sp2_7 C11 C12 N1 C10 0.000 0.0 1 -2J0 const_29 C5 C1 C10 C8 0.000 0.0 1 -2J0 const_32 N2 C1 C10 N1 0.000 0.0 1 -2J0 const_sp2_sp2_5 C8 C10 N1 C12 0.000 0.0 1 +2J0 const_0 C15 C13 C14 C39 180.000 0.0 1 +2J0 const_1 C39 C14 C18 C17 180.000 0.0 1 +2J0 sp2_sp3_1 C18 C14 C39 H392 150.000 20.0 6 +2J0 const_2 C16 C17 C18 C14 0.000 0.0 1 +2J0 const_3 C15 C16 C17 C18 0.000 0.0 1 +2J0 const_4 N3 C15 C16 C17 180.000 0.0 1 +2J0 const_5 C16 C15 N3 C6 180.000 0.0 1 +2J0 const_6 C5 C6 N3 C15 180.000 0.0 1 +2J0 const_7 C4 C5 C6 N3 0.000 0.0 1 +2J0 const_8 N2 C1 C5 C4 0.000 0.0 1 +2J0 const_9 C3 C4 C5 C6 180.000 0.0 1 +2J0 const_10 C5 C1 N2 C2 0.000 0.0 1 +2J0 const_11 C2 C3 C4 C5 0.000 0.0 1 +2J0 const_12 N2 C2 C3 C4 0.000 0.0 1 +2J0 const_13 C14 C13 C15 C16 0.000 0.0 1 +2J0 const_14 C15 C13 N4 C7 0.000 0.0 1 +2J0 const_15 C3 C2 N2 C1 0.000 0.0 1 +2J0 const_16 C29 C36 N12 C38 180.000 0.0 1 +2J0 const_17 C37 C38 N12 C36 0.000 0.0 1 +2J0 const_18 C32 C29 C36 C35 0.000 0.0 1 +2J0 const_19 C34 C35 C36 C29 0.000 0.0 1 +2J0 const_20 N11 C37 C38 N12 0.000 0.0 1 +2J0 const_21 C21 C20 N5 C19 0.000 0.0 1 +2J0 const_22 C26 C19 N5 C20 180.000 0.0 1 +2J0 const_23 N5 C20 C21 N6 0.000 0.0 1 +2J0 const_24 C20 C21 N6 C22 0.000 0.0 1 +2J0 const_25 C19 C22 N6 C21 0.000 0.0 1 +2J0 const_26 N5 C19 C22 N6 0.000 0.0 1 +2J0 const_27 N5 C19 C26 N8 0.000 0.0 1 +2J0 const_28 C6 C7 N4 C13 0.000 0.0 1 +2J0 const_29 C19 C22 C23 C24 0.000 0.0 1 +2J0 const_30 C22 C23 C24 C25 0.000 0.0 1 +2J0 const_31 C23 C24 C25 C26 0.000 0.0 1 +2J0 const_32 C26 C25 N7 C27 0.000 0.0 1 +2J0 const_33 N7 C25 C26 N8 0.000 0.0 1 +2J0 const_34 C28 C27 N7 C25 0.000 0.0 1 +2J0 const_35 N7 C27 C28 N8 0.000 0.0 1 +2J0 const_36 C27 C28 N8 C26 0.000 0.0 1 +2J0 const_37 C19 C26 N8 C28 180.000 0.0 1 +2J0 const_38 C32 C29 N9 C30 0.000 0.0 1 +2J0 const_39 C31 C30 N9 C29 0.000 0.0 1 +2J0 const_40 N3 C6 C7 N4 0.000 0.0 1 +2J0 const_41 C6 C7 C8 C10 0.000 0.0 1 +2J0 const_42 N9 C29 C32 N10 0.000 0.0 1 +2J0 const_43 N9 C30 C31 N10 0.000 0.0 1 +2J0 const_44 C30 C31 N10 C32 0.000 0.0 1 +2J0 const_45 C33 C32 N10 C31 180.000 0.0 1 +2J0 const_46 N10 C32 C33 C34 180.000 0.0 1 +2J0 const_47 C32 C33 C34 C35 0.000 0.0 1 +2J0 const_48 C33 C34 C35 C36 0.000 0.0 1 +2J0 const_49 C34 C35 N11 C37 180.000 0.0 1 +2J0 const_50 C38 C37 N11 C35 0.000 0.0 1 +2J0 const_51 C7 C8 C9 C11 180.000 0.0 1 +2J0 const_52 C1 C10 C8 C7 0.000 0.0 1 +2J0 const_53 C12 C11 C9 C8 0.000 0.0 1 +2J0 const_54 C9 C11 C12 N1 0.000 0.0 1 +2J0 const_55 C11 C12 N1 C10 0.000 0.0 1 +2J0 const_56 C5 C1 C10 C8 0.000 0.0 1 +2J0 const_57 C1 C10 N1 C12 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +2J0 plan-12 RU 0.060 +2J0 plan-12 N9 0.060 +2J0 plan-12 C30 0.060 +2J0 plan-12 C29 0.060 +2J0 plan-13 RU 0.060 +2J0 plan-13 N2 0.060 +2J0 plan-13 C1 0.060 +2J0 plan-13 C2 0.060 +2J0 plan-14 RU 0.060 +2J0 plan-14 N1 0.060 +2J0 plan-14 C10 0.060 +2J0 plan-14 C12 0.060 +2J0 plan-15 RU 0.060 +2J0 plan-15 N12 0.060 +2J0 plan-15 C36 0.060 +2J0 plan-15 C38 0.060 +2J0 plan-16 RU 0.060 +2J0 plan-16 N8 0.060 +2J0 plan-16 C28 0.060 +2J0 plan-16 C26 0.060 +2J0 plan-17 RU 0.060 +2J0 plan-17 N5 0.060 +2J0 plan-17 C20 0.060 +2J0 plan-17 C19 0.060 2J0 plan-1 C13 0.020 2J0 plan-1 C14 0.020 2J0 plan-1 C15 0.020 @@ -740,14 +741,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -2J0 acedrg 289 "dictionary generator" -2J0 acedrg_database 12 "data source" -2J0 rdkit 2019.09.1 "Chemoinformatics tool" -2J0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -2J0 servalcat 0.4.62 'optimization tool' +2J0 acedrg 311 'dictionary generator' +2J0 'acedrg_database' 12 'data source' +2J0 rdkit 2019.09.1 'Chemoinformatics tool' +2J0 servalcat 0.4.93 'optimization tool' +2J0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2MO.cif b/2/2MO.cif index 4ab5a0d22e..c30c8b377d 100644 --- a/2/2MO.cif +++ b/2/2MO.cif @@ -13,15 +13,16 @@ data_comp_2MO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2MO MO MO MO 0.00 -5.289 53.043 74.903 -2MO OT1 O O -2.00 -5.754 54.403 74.073 -2MO OT2 O O -2.00 -6.329 53.440 76.135 +2MO MO MO MO MO 0.00 -5.289 53.043 74.903 +2MO OT1 OT1 O O -2.00 -5.754 54.403 74.073 +2MO OT2 OT2 O O -2.00 -6.329 53.440 76.135 loop_ _chem_comp_bond.comp_id @@ -40,11 +41,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -2MO acedrg 302 'dictionary generator' +2MO acedrg 311 'dictionary generator' 2MO 'acedrg_database' 12 'data source' 2MO rdkit 2019.09.1 'Chemoinformatics tool' -2MO servalcat 0.4.92 'optimization tool' -2MO metalCoord 0.1.51 'metal coordination analysis' +2MO metalCoord 0.1.63 'metal coordination analysis' +2MO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id diff --git a/2/2PT.cif b/2/2PT.cif index e78f4bd8f1..fe77c5a17e 100644 --- a/2/2PT.cif +++ b/2/2PT.cif @@ -20,63 +20,63 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2PT PT PT PT PT 0.00 -2.424 2.706 4.469 -2PT S S S S1 0 -2.570 0.098 4.657 -2PT N6 N6 N NH0 0 -4.972 -0.143 3.436 -2PT N7 N7 N NH1 0 -4.706 -1.086 5.680 -2PT N8 N8 N NH1 0 -3.508 -0.994 0.031 -2PT N9 N9 N NR16 1 -0.529 0.952 -2.243 -2PT C7 C7 C C 0 -4.195 -0.392 4.590 -2PT C8 C8 C CH2 0 -4.380 0.128 2.104 -2PT C9 C9 C CH2 0 -4.009 -1.166 1.389 -2PT C10 C10 C CR6 0 -2.471 -0.307 -0.663 -2PT C11 C11 C CR66 0 -2.732 0.025 -2.034 -2PT C12 C12 C CR16 0 -3.974 -0.223 -2.682 -2PT C13 C13 C CR16 0 -4.184 0.129 -3.991 -2PT C14 C14 C CR16 0 -3.183 0.753 -4.720 -2PT C15 C15 C CR16 0 -1.975 1.031 -4.141 -2PT C16 C16 C CR66 0 -1.735 0.674 -2.800 -2PT C17 C17 C CR66 0 -0.215 0.634 -0.960 -2PT C18 C18 C CR16 0 1.067 0.953 -0.471 -2PT C19 C19 C CR16 0 1.409 0.634 0.814 -2PT C20 C20 C CR16 0 0.489 0.002 1.651 -2PT C21 C21 C CR16 0 -0.764 -0.311 1.192 -2PT C22 C22 C CR66 0 -1.171 -0.011 -0.135 -2PT C23 C23 C CH3 0 -6.463 -0.057 3.485 -2PT C24 C24 C CH3 0 -4.054 -1.236 6.971 -2PT C5 C5 C CH2 0 -4.859 4.345 5.423 -2PT C6 C6 C CH2 0 -4.548 4.906 4.056 -2PT N5 N5 N N32 0 -3.128 4.777 3.710 -2PT N4 N4 N N32 0 -4.456 2.939 5.552 -2PT H7N H7N H H 0 -5.452 -1.525 5.609 -2PT H8 H8 H H 0 -3.916 -1.582 -0.466 -2PT H9 H9 H H 0 0.065 1.342 -2.726 -2PT H81 H81 H H 0 -3.580 0.682 2.193 -2PT H82 H82 H H 0 -5.013 0.623 1.543 -2PT H91 H91 H H 0 -3.338 -1.645 1.919 -2PT H92 H92 H H 0 -4.806 -1.737 1.353 -2PT H12 H12 H H 0 -4.672 -0.641 -2.213 -2PT H13 H13 H H 0 -5.015 -0.054 -4.398 -2PT H14 H14 H H 0 -3.336 0.992 -5.619 -2PT H15 H15 H H 0 -1.290 1.451 -4.635 -2PT H18 H18 H H 0 1.687 1.376 -1.043 -2PT H19 H19 H H 0 2.269 0.846 1.136 -2PT H20 H20 H H 0 0.731 -0.212 2.538 -2PT H21 H21 H H 0 -1.357 -0.734 1.772 -2PT H231 H231 H H 0 -6.767 -0.056 4.407 -2PT H232 H232 H H 0 -6.846 -0.822 3.021 -2PT H233 H233 H H 0 -6.764 0.764 3.055 -2PT H241 H241 H H 0 -3.250 -1.770 6.874 -2PT H242 H242 H H 0 -4.656 -1.684 7.587 -2PT H243 H243 H H 0 -3.832 -0.362 7.331 -2PT H51 H51 H H 0 -5.825 4.421 5.588 -2PT H52 H52 H H 0 -4.392 4.879 6.102 -2PT H61 H61 H H 0 -4.801 5.856 4.035 -2PT H62 H62 H H 0 -5.089 4.434 3.385 -2PT HN51 HN51 H H 0 -3.009 4.880 2.843 -2PT HN52 HN52 H H 0 -2.655 5.400 4.116 -2PT H41 H41 H H 0 -4.419 2.705 6.400 -2PT H42 H42 H H 0 -5.046 2.414 5.160 +2PT PT PT PT PT 0.00 -3.200 2.899 3.936 +2PT S S S S1 0 -2.746 0.672 4.234 +2PT N6 N6 N NH0 0 -5.194 -0.205 3.465 +2PT N7 N7 N NH1 0 -4.206 -1.156 5.473 +2PT N8 N8 N NH1 0 -4.118 -0.424 -0.139 +2PT N9 N9 N NR16 1 -0.478 0.317 -2.167 +2PT C7 C7 C C 0 -4.147 -0.274 4.404 +2PT C8 C8 C CH2 0 -5.004 0.275 2.076 +2PT C9 C9 C CH2 0 -4.700 -0.889 1.135 +2PT C10 C10 C CR6 0 -2.874 -0.205 -0.727 +2PT C11 C11 C CR66 0 -2.891 0.317 -2.132 +2PT C12 C12 C CR16 0 -4.068 0.603 -2.880 +2PT C13 C13 C CR16 0 -4.017 1.079 -4.159 +2PT C14 C14 C CR16 0 -2.792 1.302 -4.776 +2PT C15 C15 C CR16 0 -1.622 1.047 -4.110 +2PT C16 C16 C CR66 0 -1.661 0.555 -2.788 +2PT C17 C17 C CR66 0 -0.372 -0.155 -0.899 +2PT C18 C18 C CR16 0 0.926 -0.355 -0.382 +2PT C19 C19 C CR16 0 1.086 -0.830 0.893 +2PT C20 C20 C CR16 0 -0.014 -1.115 1.677 +2PT C21 C21 C CR16 0 -1.277 -0.927 1.192 +2PT C22 C22 C CR66 0 -1.520 -0.438 -0.121 +2PT C23 C23 C CH3 0 -6.611 -0.517 3.830 +2PT C24 C24 C CH3 0 -3.300 -1.168 6.611 +2PT C5 C5 C CH2 0 -5.057 4.376 5.437 +2PT C6 C6 C CH2 0 -4.777 5.174 4.187 +2PT N5 N5 N N32 1 -3.464 4.831 3.630 +2PT N4 N4 N N32 1 -4.749 2.958 5.225 +2PT H7N H7N H H 0 -4.786 -1.803 5.476 +2PT H8 H8 H H 0 -4.872 -0.290 -0.574 +2PT H9 H9 H H 0 0.266 0.480 -2.613 +2PT H81 H81 H H 0 -4.272 0.919 2.036 +2PT H82 H82 H H 0 -5.810 0.736 1.762 +2PT H91 H91 H H 0 -4.086 -1.521 1.573 +2PT H92 H92 H H 0 -5.536 -1.376 0.946 +2PT H12 H12 H H 0 -4.908 0.465 -2.492 +2PT H13 H13 H H 0 -4.816 1.258 -4.624 +2PT H14 H14 H H 0 -2.763 1.630 -5.659 +2PT H15 H15 H H 0 -0.796 1.201 -4.536 +2PT H18 H18 H H 0 1.683 -0.165 -0.910 +2PT H19 H19 H H 0 1.954 -0.963 1.235 +2PT H20 H20 H H 0 0.107 -1.440 2.553 +2PT H21 H21 H H 0 -1.994 -1.125 1.746 +2PT H231 H231 H H 0 -6.690 -0.629 4.792 +2PT H232 H232 H H 0 -6.885 -1.339 3.387 +2PT H233 H233 H H 0 -7.196 0.211 3.549 +2PT H241 H241 H H 0 -2.404 -1.398 6.318 +2PT H242 H242 H H 0 -3.597 -1.832 7.253 +2PT H243 H243 H H 0 -3.298 -0.296 7.037 +2PT H51 H51 H H 0 -6.004 4.474 5.681 +2PT H52 H52 H H 0 -4.510 4.725 6.175 +2PT H61 H61 H H 0 -4.802 6.133 4.402 +2PT H62 H62 H H 0 -5.475 4.989 3.520 +2PT HN51 HN51 H H 0 -3.417 5.062 2.781 +2PT HN52 HN52 H H 0 -2.828 5.269 4.056 +2PT H41 H41 H H 0 -4.596 2.553 5.993 +2PT H42 H42 H H 0 -5.435 2.552 4.848 loop_ _chem_comp_tree.comp_id @@ -154,24 +154,24 @@ _chem_comp_acedrg.atom_type 2PT S S(CNN) 2PT N6 N(CCHH)(CH3)(CNS) 2PT N7 N(CH3)(CNS)(H) -2PT N8 N(C[6a]C[6a,6a]2)(CCHH)(H) -2PT N9 N[6a](C[6a,6a]C[6a,6a]C[6a])2(H){2|H<1>,5|C<3>} +2PT N8 N(C[6]C[6,6a]2)(CCHH)(H) +2PT N9 N[6](C[6,6a]C[6,6a]C[6a])2(H){2|H<1>,5|C<3>} 2PT C7 C(NCC)(NCH)(S) 2PT C8 C(CHHN)(NCC)(H)2 -2PT C9 C(NC[6a]H)(CHHN)(H)2 -2PT C10 C[6a](C[6a,6a]C[6a,6a]C[6a])2(NCH){1|N<3>,2|H<1>,4|C<3>} -2PT C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]N)(C[6a]C[6a]H){3|C<3>,3|H<1>} -2PT C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} -2PT C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -2PT C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} -2PT C15 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} -2PT C16 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} -2PT C17 C[6a,6a](C[6a,6a]C[6a]2)(N[6a]C[6a,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} -2PT C18 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} -2PT C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} -2PT C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -2PT C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} -2PT C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]N)(C[6a]C[6a]H){3|C<3>,3|H<1>} +2PT C9 C(NC[6]H)(CHHN)(H)2 +2PT C10 C[6](C[6,6a]C[6,6a]C[6a])2(NCH){1|N<3>,2|H<1>,4|C<3>} +2PT C11 C[6,6a](C[6,6a]C[6a]N[6])(C[6]C[6,6a]N)(C[6a]C[6a]H){3|C<3>,3|H<1>} +2PT C12 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +2PT C13 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2PT C14 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2PT C15 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +2PT C16 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +2PT C17 C[6,6a](C[6,6a]C[6a]C[6])(N[6]C[6,6a]H)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>} +2PT C18 C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +2PT C19 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +2PT C20 C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +2PT C21 C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<3>} +2PT C22 C[6,6a](C[6,6a]C[6a]N[6])(C[6]C[6,6a]N)(C[6a]C[6a]H){3|C<3>,3|H<1>} 2PT C23 C(NCC)(H)3 2PT C24 C(NCH)(H)3 2PT C5 C(CHHN)(NHH)(H)2 @@ -179,20 +179,20 @@ _chem_comp_acedrg.atom_type 2PT N5 N(CCHH)(H)2 2PT N4 N(CCHH)(H)2 2PT H7N H(NCC) -2PT H8 H(NC[6a]C) -2PT H9 H(N[6a]C[6a,6a]2) +2PT H8 H(NC[6]C) +2PT H9 H(N[6]C[6,6a]2) 2PT H81 H(CCHN) 2PT H82 H(CCHN) 2PT H91 H(CCHN) 2PT H92 H(CCHN) -2PT H12 H(C[6a]C[6a,6a]C[6a]) +2PT H12 H(C[6a]C[6,6a]C[6a]) 2PT H13 H(C[6a]C[6a]2) 2PT H14 H(C[6a]C[6a]2) -2PT H15 H(C[6a]C[6a,6a]C[6a]) -2PT H18 H(C[6a]C[6a,6a]C[6a]) +2PT H15 H(C[6a]C[6,6a]C[6a]) +2PT H18 H(C[6a]C[6,6a]C[6a]) 2PT H19 H(C[6a]C[6a]2) 2PT H20 H(C[6a]C[6a]2) -2PT H21 H(C[6a]C[6a,6a]C[6a]) +2PT H21 H(C[6a]C[6,6a]C[6a]) 2PT H231 H(CHHN) 2PT H232 H(CHHN) 2PT H233 H(CHHN) @@ -218,52 +218,52 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2PT S PT SING n 2.620 0.04 2.620 0.04 -2PT N5 PT SING n 2.310 0.04 2.310 0.04 -2PT PT N4 SING n 2.310 0.04 2.310 0.04 +2PT S PT SINGLE n 2.29 0.03 2.29 0.03 +2PT N5 PT SINGLE n 1.97 0.02 1.97 0.02 +2PT PT N4 SINGLE n 2.01 0.03 2.01 0.03 2PT S C7 DOUBLE n 1.674 0.0190 1.674 0.0190 2PT N6 C7 SINGLE n 1.344 0.0200 1.344 0.0200 2PT N6 C8 SINGLE n 1.470 0.0100 1.470 0.0100 2PT N6 C23 SINGLE n 1.450 0.0200 1.450 0.0200 2PT N7 C7 SINGLE n 1.341 0.0200 1.341 0.0200 2PT N7 C24 SINGLE n 1.451 0.0100 1.451 0.0100 -2PT N8 C9 SINGLE n 1.450 0.0114 1.450 0.0114 -2PT N8 C10 SINGLE n 1.364 0.0200 1.364 0.0200 -2PT N9 C16 DOUBLE y 1.367 0.0125 1.367 0.0125 -2PT N9 C17 SINGLE y 1.367 0.0125 1.367 0.0125 -2PT C8 C9 SINGLE n 1.521 0.0104 1.521 0.0104 -2PT C10 C11 DOUBLE y 1.418 0.0100 1.418 0.0100 -2PT C10 C22 SINGLE y 1.418 0.0100 1.418 0.0100 -2PT C11 C12 SINGLE y 1.415 0.0101 1.415 0.0101 -2PT C11 C16 SINGLE y 1.409 0.0163 1.409 0.0163 -2PT C12 C13 DOUBLE y 1.371 0.0100 1.371 0.0100 -2PT C13 C14 SINGLE y 1.389 0.0108 1.389 0.0108 -2PT C14 C15 DOUBLE y 1.370 0.0100 1.370 0.0100 -2PT C15 C16 SINGLE y 1.408 0.0107 1.408 0.0107 -2PT C17 C18 DOUBLE y 1.408 0.0107 1.408 0.0107 -2PT C17 C22 SINGLE y 1.409 0.0163 1.409 0.0163 -2PT C18 C19 SINGLE y 1.370 0.0100 1.370 0.0100 -2PT C19 C20 DOUBLE y 1.401 0.0145 1.401 0.0145 -2PT C20 C21 SINGLE y 1.371 0.0100 1.371 0.0100 -2PT C21 C22 DOUBLE y 1.415 0.0101 1.415 0.0101 +2PT N8 C9 SINGLE n 1.465 0.0133 1.465 0.0133 +2PT N8 C10 SINGLE n 1.335 0.0200 1.335 0.0200 +2PT N9 C16 DOUBLE y 1.360 0.0100 1.360 0.0100 +2PT N9 C17 SINGLE y 1.360 0.0100 1.360 0.0100 +2PT C8 C9 SINGLE n 1.525 0.0100 1.525 0.0100 +2PT C10 C11 DOUBLE y 1.448 0.0200 1.448 0.0200 +2PT C10 C22 SINGLE y 1.448 0.0200 1.448 0.0200 +2PT C11 C12 SINGLE y 1.417 0.0100 1.417 0.0100 +2PT C11 C16 SINGLE y 1.411 0.0110 1.411 0.0110 +2PT C12 C13 DOUBLE y 1.366 0.0100 1.366 0.0100 +2PT C13 C14 SINGLE y 1.397 0.0156 1.397 0.0156 +2PT C14 C15 DOUBLE y 1.375 0.0130 1.375 0.0130 +2PT C15 C16 SINGLE y 1.411 0.0100 1.411 0.0100 +2PT C17 C18 DOUBLE y 1.411 0.0100 1.411 0.0100 +2PT C17 C22 SINGLE y 1.411 0.0110 1.411 0.0110 +2PT C18 C19 SINGLE y 1.375 0.0130 1.375 0.0130 +2PT C19 C20 DOUBLE y 1.387 0.0144 1.387 0.0144 +2PT C20 C21 SINGLE y 1.366 0.0100 1.366 0.0100 +2PT C21 C22 DOUBLE y 1.417 0.0100 1.417 0.0100 2PT C5 C6 SINGLE n 1.510 0.0135 1.510 0.0135 2PT C5 N4 SINGLE n 1.467 0.0200 1.467 0.0200 2PT C6 N5 SINGLE n 1.467 0.0200 1.467 0.0200 2PT N7 H7N SINGLE n 1.013 0.0120 0.871 0.0200 -2PT N8 H8 SINGLE n 1.013 0.0120 0.877 0.0200 -2PT N9 H9 SINGLE n 1.013 0.0120 0.860 0.0200 +2PT N8 H8 SINGLE n 1.013 0.0120 0.888 0.0200 +2PT N9 H9 SINGLE n 1.013 0.0120 0.883 0.0200 2PT C8 H81 SINGLE n 1.092 0.0100 0.979 0.0152 2PT C8 H82 SINGLE n 1.092 0.0100 0.979 0.0152 -2PT C9 H91 SINGLE n 1.092 0.0100 0.981 0.0124 -2PT C9 H92 SINGLE n 1.092 0.0100 0.981 0.0124 -2PT C12 H12 SINGLE n 1.085 0.0150 0.944 0.0178 -2PT C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 -2PT C14 H14 SINGLE n 1.085 0.0150 0.943 0.0200 -2PT C15 H15 SINGLE n 1.085 0.0150 0.943 0.0172 -2PT C18 H18 SINGLE n 1.085 0.0150 0.943 0.0172 -2PT C19 H19 SINGLE n 1.085 0.0150 0.943 0.0200 -2PT C20 H20 SINGLE n 1.085 0.0150 0.944 0.0200 -2PT C21 H21 SINGLE n 1.085 0.0150 0.944 0.0178 +2PT C9 H91 SINGLE n 1.092 0.0100 0.986 0.0100 +2PT C9 H92 SINGLE n 1.092 0.0100 0.986 0.0100 +2PT C12 H12 SINGLE n 1.085 0.0150 0.941 0.0183 +2PT C13 H13 SINGLE n 1.085 0.0150 0.942 0.0190 +2PT C14 H14 SINGLE n 1.085 0.0150 0.942 0.0180 +2PT C15 H15 SINGLE n 1.085 0.0150 0.942 0.0155 +2PT C18 H18 SINGLE n 1.085 0.0150 0.942 0.0155 +2PT C19 H19 SINGLE n 1.085 0.0150 0.942 0.0180 +2PT C20 H20 SINGLE n 1.085 0.0150 0.942 0.0190 +2PT C21 H21 SINGLE n 1.085 0.0150 0.941 0.0183 2PT C23 H231 SINGLE n 1.092 0.0100 0.973 0.0189 2PT C23 H232 SINGLE n 1.092 0.0100 0.973 0.0189 2PT C23 H233 SINGLE n 1.092 0.0100 0.973 0.0189 @@ -299,66 +299,66 @@ _chem_comp_angle.value_angle_esd 2PT C7 N7 C24 122.877 1.50 2PT C7 N7 H7N 119.743 1.50 2PT C24 N7 H7N 117.380 3.00 -2PT C9 N8 C10 124.228 3.00 -2PT C9 N8 H8 118.517 3.00 -2PT C10 N8 H8 117.254 3.00 -2PT C16 N9 C17 123.485 3.00 -2PT C16 N9 H9 118.257 3.00 -2PT C17 N9 H9 118.257 3.00 +2PT C9 N8 C10 131.996 2.02 +2PT C9 N8 H8 105.651 3.00 +2PT C10 N8 H8 122.354 3.00 +2PT C16 N9 C17 122.783 1.50 +2PT C16 N9 H9 118.608 3.00 +2PT C17 N9 H9 118.608 3.00 2PT S C7 N6 120.703 3.00 2PT S C7 N7 120.703 3.00 2PT N6 C7 N7 118.593 3.00 -2PT N6 C8 C9 111.088 3.00 +2PT N6 C8 C9 109.986 1.50 2PT N6 C8 H81 109.648 1.50 2PT N6 C8 H82 109.648 1.50 -2PT C9 C8 H81 109.096 1.50 -2PT C9 C8 H82 109.096 1.50 +2PT C9 C8 H81 109.449 1.50 +2PT C9 C8 H82 109.449 1.50 2PT H81 C8 H82 107.919 1.50 -2PT N8 C9 C8 111.393 3.00 -2PT N8 C9 H91 109.195 1.50 -2PT N8 C9 H92 109.195 1.50 -2PT C8 C9 H91 109.568 1.50 -2PT C8 C9 H92 109.568 1.50 -2PT H91 C9 H92 108.018 1.50 -2PT N8 C10 C11 119.936 2.90 -2PT N8 C10 C22 119.936 2.90 -2PT C11 C10 C22 120.128 3.00 -2PT C10 C11 C12 122.093 1.50 -2PT C10 C11 C16 118.884 1.50 -2PT C12 C11 C16 119.023 1.50 -2PT C11 C12 C13 121.149 1.50 -2PT C11 C12 H12 119.211 1.50 -2PT C13 C12 H12 119.634 1.50 -2PT C12 C13 C14 120.178 1.50 -2PT C12 C13 H13 119.926 1.50 -2PT C14 C13 H13 119.896 1.50 -2PT C13 C14 C15 120.573 1.50 -2PT C13 C14 H14 119.795 1.50 -2PT C15 C14 H14 119.633 1.50 -2PT C14 C15 C16 119.689 1.50 -2PT C14 C15 H15 120.940 1.50 -2PT C16 C15 H15 119.371 3.00 -2PT N9 C16 C11 119.309 1.50 -2PT N9 C16 C15 121.298 2.33 -2PT C11 C16 C15 119.393 1.76 -2PT N9 C17 C18 121.298 2.33 -2PT N9 C17 C22 119.309 1.50 -2PT C18 C17 C22 119.393 1.76 -2PT C17 C18 C19 119.689 1.50 -2PT C17 C18 H18 119.371 3.00 -2PT C19 C18 H18 120.940 1.50 -2PT C18 C19 C20 120.573 1.50 -2PT C18 C19 H19 119.633 1.50 -2PT C20 C19 H19 119.795 1.50 -2PT C19 C20 C21 120.178 1.50 -2PT C19 C20 H20 119.896 1.50 -2PT C21 C20 H20 119.926 1.50 -2PT C20 C21 C22 121.149 1.50 -2PT C20 C21 H21 119.634 1.50 -2PT C22 C21 H21 119.211 1.50 -2PT C10 C22 C17 118.884 1.50 -2PT C10 C22 C21 122.093 1.50 -2PT C17 C22 C21 119.023 1.50 +2PT N8 C9 C8 111.599 1.50 +2PT N8 C9 H91 109.337 1.50 +2PT N8 C9 H92 109.337 1.50 +2PT C8 C9 H91 109.670 1.50 +2PT C8 C9 H92 109.670 1.50 +2PT H91 C9 H92 108.076 1.50 +2PT N8 C10 C11 120.953 3.00 +2PT N8 C10 C22 120.953 3.00 +2PT C11 C10 C22 118.093 1.50 +2PT C10 C11 C12 123.118 1.72 +2PT C10 C11 C16 119.027 1.50 +2PT C12 C11 C16 117.855 1.50 +2PT C11 C12 C13 121.204 1.50 +2PT C11 C12 H12 119.256 1.50 +2PT C13 C12 H12 119.540 1.50 +2PT C12 C13 C14 120.147 1.50 +2PT C12 C13 H13 119.906 1.50 +2PT C14 C13 H13 119.947 1.50 +2PT C13 C14 C15 120.792 1.50 +2PT C13 C14 H14 119.768 1.50 +2PT C15 C14 H14 119.440 1.50 +2PT C14 C15 C16 119.532 1.50 +2PT C14 C15 H15 120.216 1.50 +2PT C16 C15 H15 120.252 1.50 +2PT N9 C16 C11 120.534 1.50 +2PT N9 C16 C15 118.995 1.50 +2PT C11 C16 C15 120.470 1.50 +2PT N9 C17 C18 118.995 1.50 +2PT N9 C17 C22 120.534 1.50 +2PT C18 C17 C22 120.470 1.50 +2PT C17 C18 C19 119.532 1.50 +2PT C17 C18 H18 120.252 1.50 +2PT C19 C18 H18 120.216 1.50 +2PT C18 C19 C20 120.792 1.50 +2PT C18 C19 H19 119.440 1.50 +2PT C20 C19 H19 119.768 1.50 +2PT C19 C20 C21 120.147 1.50 +2PT C19 C20 H20 119.947 1.50 +2PT C21 C20 H20 119.906 1.50 +2PT C20 C21 C22 121.204 1.50 +2PT C20 C21 H21 119.540 1.50 +2PT C22 C21 H21 119.256 1.50 +2PT C10 C22 C17 119.027 1.50 +2PT C10 C22 C21 123.118 1.72 +2PT C17 C22 C21 117.855 1.50 2PT N6 C23 H231 109.468 1.50 2PT N6 C23 H232 109.468 1.50 2PT N6 C23 H233 109.468 1.50 @@ -389,6 +389,9 @@ _chem_comp_angle.value_angle_esd 2PT C5 N4 H41 110.354 3.00 2PT C5 N4 H42 110.354 3.00 2PT H41 N4 H42 108.079 3.00 +2PT N4 PT S 95.2 6.07 +2PT N4 PT N5 84.77 8.0 +2PT S PT N5 176.47 3.44 loop_ _chem_comp_tor.comp_id @@ -497,12 +500,12 @@ _chem_comp_ring_atom.is_aromatic_ring 2PT ring-1 C14 YES 2PT ring-1 C15 YES 2PT ring-1 C16 YES -2PT ring-2 N9 YES -2PT ring-2 C10 YES -2PT ring-2 C11 YES -2PT ring-2 C16 YES -2PT ring-2 C17 YES -2PT ring-2 C22 YES +2PT ring-2 N9 NO +2PT ring-2 C10 NO +2PT ring-2 C11 NO +2PT ring-2 C16 NO +2PT ring-2 C17 NO +2PT ring-2 C22 NO 2PT ring-3 C17 YES 2PT ring-3 C18 YES 2PT ring-3 C19 YES @@ -515,7 +518,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -2PT acedrg 300 "dictionary generator" -2PT acedrg_database 12 "data source" -2PT rdkit 2019.09.1 "Chemoinformatics tool" -2PT servalcat 0.4.88 'optimization tool' +2PT acedrg 311 'dictionary generator' +2PT 'acedrg_database' 12 'data source' +2PT rdkit 2019.09.1 'Chemoinformatics tool' +2PT servalcat 0.4.93 'optimization tool' +2PT metalCoord 0.1.63 'metal coordination analysis' diff --git a/2/2T8.cif b/2/2T8.cif index 100fe2e03d..82efc99661 100644 --- a/2/2T8.cif +++ b/2/2T8.cif @@ -20,14 +20,14 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -2T8 IR IR IR IR 8.00 -10.769 -10.736 -18.577 -2T8 C C C C -2 -12.077 -12.153 -18.175 -2T8 O O O O 0 -12.887 -13.030 -17.926 -2T8 CL1 CL1 CL CL -1 -10.704 -11.432 -20.821 -2T8 CL2 CL2 CL CL -1 -9.013 -12.212 -18.069 -2T8 O2 O2 O O -2 -9.434 -9.290 -18.988 -2T8 CL3 CL3 CL CL -1 -10.597 -10.476 -16.198 -2T8 CL4 CL4 CL CL -1 -11.827 -8.614 -18.952 +2T8 IR IR IR IR 8.00 -10.762 -10.785 -18.523 +2T8 C C C C -2 -12.167 -12.165 -18.531 +2T8 O O O O 0 -13.037 -13.021 -18.537 +2T8 CL1 CL1 CL CL -1 -10.421 -11.118 -20.825 +2T8 CL2 CL2 CL CL -1 -9.150 -12.427 -18.047 +2T8 O2 O2 O O -1 -9.328 -9.376 -18.515 +2T8 CL3 CL3 CL CL -1 -11.103 -10.451 -16.222 +2T8 CL4 CL4 CL CL -1 -12.373 -9.142 -19.000 loop_ _chem_comp_acedrg.comp_id @@ -51,12 +51,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -2T8 IR C SING n 1.97 0.07 1.97 0.07 -2T8 IR CL2 SING n 2.35 0.02 2.35 0.02 -2T8 IR CL4 SING n 2.400 0.04 2.400 0.04 -2T8 IR CL3 SING n 2.400 0.04 2.400 0.04 -2T8 IR CL1 SING n 2.35 0.02 2.35 0.02 -2T8 IR O2 SING n 2.01 0.07 2.01 0.07 +2T8 IR C SINGLE n 1.97 0.07 1.97 0.07 +2T8 IR CL2 SINGLE n 2.35 0.02 2.35 0.02 +2T8 IR CL4 SINGLE n 2.35 0.02 2.35 0.02 +2T8 IR CL3 SINGLE n 2.35 0.02 2.35 0.02 +2T8 IR CL1 SINGLE n 2.35 0.02 2.35 0.02 +2T8 IR O2 SINGLE n 2.01 0.07 2.01 0.07 2T8 C O DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ @@ -67,29 +67,29 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 2T8 IR C O 180.00 5.0 -2T8 C IR CL1 90.0 5.0 2T8 C IR CL2 90.0 5.0 -2T8 C IR O2 180.0 5.0 +2T8 C IR CL4 90.0 5.0 +2T8 C IR CL3 90.0 5.0 2T8 C IR CL1 90.0 5.0 -2T8 C IR CL2 90.0 5.0 -2T8 CL1 IR CL2 90.0 5.0 -2T8 CL1 IR O2 90.0 5.0 -2T8 CL1 IR CL1 180.0 5.0 -2T8 CL1 IR CL2 90.0 5.0 -2T8 CL2 IR O2 90.0 5.0 +2T8 C IR O2 180.0 5.0 +2T8 CL2 IR CL4 180.0 5.0 +2T8 CL2 IR CL3 90.0 5.0 2T8 CL2 IR CL1 90.0 5.0 -2T8 CL2 IR CL2 180.0 5.0 -2T8 O2 IR CL1 90.0 5.0 -2T8 O2 IR CL2 90.0 5.0 -2T8 CL1 IR CL2 90.0 5.0 +2T8 CL2 IR O2 90.0 5.0 +2T8 CL4 IR CL3 90.0 5.0 +2T8 CL4 IR CL1 90.0 5.0 +2T8 CL4 IR O2 90.0 5.0 +2T8 CL3 IR CL1 180.0 5.0 +2T8 CL3 IR O2 90.0 5.0 +2T8 CL1 IR O2 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -2T8 acedrg 300 'dictionary generator' +2T8 acedrg 311 'dictionary generator' 2T8 'acedrg_database' 12 'data source' 2T8 rdkit 2019.09.1 'Chemoinformatics tool' -2T8 servalcat 0.4.88 'optimization tool' -2T8 metalCoord 0.1.47 'metal coordination analysis' +2T8 servalcat 0.4.93 'optimization tool' +2T8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/31Q.cif b/3/31Q.cif index 387fc76bc0..fedf50b35e 100644 --- a/3/31Q.cif +++ b/3/31Q.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 31Q 31Q (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury NON-POLYMER 26 16 . data_comp_31Q - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,33 +20,33 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -31Q HG HG HG HG 2.00 7.981 58.804 30.200 -31Q O01 O01 O O 0 8.668 64.356 34.597 -31Q C02 C02 C C 0 7.845 64.164 33.664 -31Q O03 O03 O OC -1 6.965 65.017 33.375 -31Q C04 C04 C CR6 0 7.916 62.867 32.864 -31Q C05 C05 C CR16 0 8.877 61.903 33.161 -31Q C06 C06 C CR16 0 8.937 60.730 32.434 -31Q C07 C07 C CR6 -1 8.041 60.500 31.400 -31Q SG SG S S1 -1 7.675 57.090 28.621 -31Q CB CB C CH2 0 8.613 55.579 28.924 -31Q CA CA C CH1 0 8.301 54.522 27.862 -31Q N N N NT3 1 6.876 54.090 27.933 -31Q C C C C 0 9.228 53.298 27.986 -31Q O O O O 0 10.160 53.204 27.156 -31Q C15 C15 C CR16 0 7.086 61.456 31.101 -31Q C16 C16 C CR16 0 7.020 62.630 31.824 -31Q OXT OXT O OC -1 8.988 52.480 28.906 -31Q H4 H4 H H 0 9.487 62.052 33.862 -31Q H3 H3 H H 0 9.594 60.089 32.650 -31Q HB1 HB1 H H 0 8.383 55.234 29.804 -31Q HB2 HB2 H H 0 9.563 55.787 28.905 -31Q HA HA H H 0 8.449 54.940 26.975 -31Q H2 H2 H H 0 6.711 53.486 27.284 -31Q H H H H 0 6.325 54.795 27.812 -31Q H5 H5 H H 0 6.702 53.706 28.731 -31Q H11 H11 H H 0 6.471 61.314 30.401 -31Q H12 H12 H H 0 6.367 63.274 31.614 +31Q HG HG HG HG 2.00 0.348 -0.980 -0.117 +31Q O01 O01 O O 0 -6.586 0.368 0.509 +31Q C02 C02 C C 0 -5.666 1.146 0.141 +31Q O03 O03 O OC -1 -5.897 2.348 -0.153 +31Q C04 C04 C CR6 0 -4.238 0.619 0.050 +31Q C05 C05 C CR16 0 -3.951 -0.706 0.369 +31Q C06 C06 C CR16 0 -2.657 -1.180 0.285 +31Q C07 C07 C CR6 -1 -1.629 -0.342 -0.115 +31Q SG SG S S1 -1 2.636 -1.515 -0.078 +31Q CB CB C CH2 0 3.545 -0.054 -0.626 +31Q CA CA C CH1 0 3.657 0.999 0.479 +31Q N N N NT3 1 2.314 1.501 0.890 +31Q C C C C 0 4.548 2.178 0.043 +31Q O O O O 0 4.052 3.019 -0.744 +31Q C15 C15 C CR16 0 -1.908 0.976 -0.436 +31Q C16 C16 C CR16 0 -3.200 1.456 -0.354 +31Q OXT OXT O OC -1 5.710 2.214 0.508 +31Q H4 H4 H H 0 -4.644 -1.281 0.644 +31Q H3 H3 H H 0 -2.482 -2.080 0.506 +31Q HB1 HB1 H H 0 3.088 0.331 -1.394 +31Q HB2 HB2 H H 0 4.437 -0.325 -0.905 +31Q HA HA H H 0 4.074 0.563 1.265 +31Q H2 H2 H H 0 2.410 2.136 1.524 +31Q H H H H 0 1.822 0.831 1.239 +31Q H5 H5 H H 0 1.881 1.862 0.186 +31Q H11 H11 H H 0 -1.219 1.558 -0.711 +31Q H12 H12 H H 0 -3.382 2.353 -0.572 loop_ _chem_comp_acedrg.comp_id @@ -90,8 +89,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -31Q C07 HG SING n 2.08 0.03 2.08 0.03 -31Q HG SG SING n 2.35 0.01 2.35 0.01 +31Q C07 HG SINGLE n 2.08 0.03 2.08 0.03 +31Q HG SG SINGLE n 2.35 0.01 2.35 0.01 31Q O01 C02 DOUBLE n 1.255 0.0175 1.255 0.0175 31Q C02 O03 SINGLE n 1.255 0.0175 1.255 0.0175 31Q C02 C04 SINGLE n 1.508 0.0147 1.508 0.0147 @@ -206,7 +205,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -31Q plan-1 HG 0.020 +31Q plan-4 HG 0.060 +31Q plan-4 C07 0.060 +31Q plan-4 C06 0.060 +31Q plan-4 C15 0.060 31Q plan-1 C02 0.020 31Q plan-1 C04 0.020 31Q plan-1 C05 0.020 @@ -244,11 +246,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -31Q acedrg 292 'dictionary generator' +31Q acedrg 311 'dictionary generator' 31Q 'acedrg_database' 12 'data source' 31Q rdkit 2019.09.1 'Chemoinformatics tool' -31Q servalcat 0.4.69 'optimization tool' -31Q metalCoord 0.1.19 'metal coordination analysis' +31Q servalcat 0.4.93 'optimization tool' +31Q metalCoord 0.1.63 'metal coordination analysis' loop_ _chem_comp_alias.comp_id diff --git a/3/35L.cif b/3/35L.cif new file mode 100644 index 0000000000..9b2b746954 --- /dev/null +++ b/3/35L.cif @@ -0,0 +1,77 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +35L 35L "IRON/SULFUR CLUSTER" NON-POLYMER 4 0 . + +data_comp_35L +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +35L FE1 FE1 FE FE 0.00 24.605 -1.928 -17.443 +35L FE2 FE2 FE FE 0.00 22.716 -1.455 -18.881 +35L FE3 FE3 FE FE 0.00 21.676 -3.569 -17.893 +35L FE4 FE4 FE FE 0.00 24.651 -2.800 -19.865 +35L S1 S1 S S -2.00 24.790 -0.599 -19.287 +35L S2 S2 S S -2.00 22.478 -1.842 -16.657 +35L S3 S3 S S -2.00 22.471 -3.412 -20.025 +35L S4 S4 S S -2.00 19.398 -3.491 -17.923 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +35L FE4 S3 SING 2.27 0.04 2.27 0.04 +35L FE4 S1 SING 2.28 0.04 2.28 0.04 +35L S3 FE2 SING 2.28 0.04 2.28 0.04 +35L S3 FE3 SING 2.28 0.04 2.28 0.04 +35L S1 FE2 SING 2.28 0.04 2.28 0.04 +35L S1 FE1 SING 2.28 0.04 2.28 0.04 +35L FE2 S2 SING 2.27 0.04 2.27 0.04 +35L FE3 S4 SING 2.28 0.04 2.28 0.04 +35L FE3 S2 SING 2.27 0.04 2.27 0.04 +35L FE1 S2 SING 2.27 0.04 2.27 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +35L acedrg 311 'dictionary generator' +35L 'acedrg_database' 12 'data source' +35L rdkit 2019.09.1 'Chemoinformatics tool' +35L metalCoord 0.1.63 'metal coordination analysis' +35L servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +35L S1 FE1 S2 109.5 7.61 +35L S1 FE2 S2 109.5 7.61 +35L S1 FE2 S3 109.5 7.61 +35L S2 FE2 S3 109.5 7.61 +35L S4 FE3 S2 109.5 7.61 +35L S4 FE3 S3 109.5 7.61 +35L S2 FE3 S3 109.5 7.61 +35L S1 FE4 S3 109.5 7.61 diff --git a/3/35N.cif b/3/35N.cif index 5e310c7c1c..e0e05eb1b3 100644 --- a/3/35N.cif +++ b/3/35N.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 35N 35N "Copper(II) tetrapyrrole " NON-POLYMER 36 20 . data_comp_35N - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -35N CU CU CU CU 4.00 -2.703 87.030 -38.823 -35N NA NA N NRD5 -1 -3.182 85.396 -37.793 -35N C1A C1A C CR15 0 -3.583 85.365 -36.480 -35N C2A C2A C CR15 0 -3.777 84.080 -36.117 -35N C3A C3A C CR15 0 -3.488 83.277 -37.237 -35N C4A C4A C CR15 0 -3.129 84.100 -38.244 -35N NB NB N NRD5 -1 -3.820 86.399 -40.345 -35N C1B C1B C CR15 0 -5.157 86.097 -40.249 -35N C2B C2B C CR15 0 -5.591 85.672 -41.454 -35N C3B C3B C CR15 0 -4.494 85.708 -42.335 -35N C4B C4B C CR15 0 -3.428 86.153 -41.637 -35N NC NC N NRD5 -1 -2.253 88.681 -39.839 -35N C1C C1C C CR15 0 -3.070 89.559 -40.509 -35N C2C C2C C CR15 0 -2.301 90.475 -41.133 -35N C3C C3C C CR15 0 -0.957 90.164 -40.847 -35N C4C C4C C CR15 0 -0.955 89.069 -40.058 -35N ND ND N NRD5 -1 -1.557 87.644 -37.317 -35N C1D C1D C CR15 0 -1.721 88.812 -36.614 -35N C2D C2D C CR15 0 -0.793 88.861 -35.635 -35N C3D C3D C CR15 0 -0.021 87.687 -35.725 -35N C4D C4D C CR15 0 -0.504 86.963 -36.756 -35N HAN HAN H H 0 -3.701 86.121 -35.928 -35N H1 H1 H H 0 -4.054 83.766 -35.272 -35N H2 H2 H H 0 -3.541 82.336 -37.266 -35N HBN HBN H H 0 -2.882 83.835 -39.115 -35N H3 H3 H H 0 -5.679 86.176 -39.468 -35N H4 H4 H H 0 -6.466 85.399 -41.676 -35N H5 H5 H H 0 -4.513 85.462 -43.246 -35N H6 H6 H H 0 -2.557 86.277 -41.976 -35N HCN HCN H H 0 -4.012 89.522 -40.526 -35N H7 H7 H H 0 -2.596 91.195 -41.666 -35N H8 H8 H H 0 -0.205 90.642 -41.156 -35N HDN HDN H H 0 -0.191 88.638 -39.712 -35N H9 H9 H H 0 -2.375 89.467 -36.790 -35N H10 H10 H H 0 -0.674 89.549 -35.001 -35N H11 H11 H H 0 0.701 87.460 -35.162 -35N H12 H12 H H 0 -0.178 86.128 -37.048 +35N CU CU CU CU 4.00 -2.701 86.995 -38.821 +35N NA NA N NRD5 -1 -3.210 85.361 -37.776 +35N C1A C1A C CR15 0 -4.201 85.282 -36.828 +35N C2A C2A C CR15 0 -4.194 84.042 -36.293 +35N C3A C3A C CR15 0 -3.167 83.315 -36.925 +35N C4A C4A C CR15 0 -2.581 84.139 -37.819 +35N NB NB N NRD5 -1 -3.994 86.425 -40.353 +35N C1B C1B C CR15 0 -4.537 85.172 -40.553 +35N C2B C2B C CR15 0 -5.304 85.183 -41.661 +35N C3B C3B C CR15 0 -5.255 86.482 -42.192 +35N C4B C4B C CR15 0 -4.460 87.215 -41.386 +35N NC NC N NRD5 -1 -2.185 88.605 -39.893 +35N C1C C1C C CR15 0 -1.248 88.643 -40.896 +35N C2C C2C C CR15 0 -1.213 89.889 -41.413 +35N C3C C3C C CR15 0 -2.159 90.662 -40.712 +35N C4C C4C C CR15 0 -2.736 89.861 -39.793 +35N ND ND N NRD5 -1 -1.415 87.585 -37.284 +35N C1D C1D C CR15 0 -0.672 88.749 -37.219 +35N C2D C2D C CR15 0 0.008 88.787 -36.055 +35N C3D C3D C CR15 0 -0.303 87.613 -35.350 +35N C4D C4D C CR15 0 -1.162 86.903 -36.110 +35N HAN HAN H H 0 -4.786 85.982 -36.592 +35N H1 H1 H H 0 -4.768 83.712 -35.622 +35N H2 H2 H H 0 -2.938 82.418 -36.745 +35N HBN HBN H H 0 -1.862 83.916 -38.387 +35N H3 H3 H H 0 -4.401 84.417 -40.009 +35N H4 H4 H H 0 -5.789 84.459 -42.024 +35N H5 H5 H H 0 -5.701 86.776 -42.969 +35N H6 H6 H H 0 -4.262 88.124 -41.521 +35N HCN HCN H H 0 -0.719 87.913 -41.175 +35N H7 H7 H H 0 -0.662 90.197 -42.113 +35N H8 H8 H H 0 -2.345 91.574 -40.866 +35N HDN HDN H H 0 -3.408 90.114 -39.182 +35N H9 H9 H H 0 -0.635 89.421 -37.875 +35N H10 H10 H H 0 0.588 89.469 -35.759 +35N H11 H11 H H 0 0.033 87.376 -34.501 +35N H12 H12 H H 0 -1.526 86.071 -35.864 loop_ _chem_comp_acedrg.comp_id @@ -110,10 +109,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -35N CU NA SING n 1.99 0.05 1.99 0.05 -35N CU NB SING n 1.99 0.05 1.99 0.05 -35N CU NC SING n 1.99 0.05 1.99 0.05 -35N CU ND SING n 1.99 0.05 1.99 0.05 +35N CU NA SINGLE n 1.99 0.05 1.99 0.05 +35N CU NB SINGLE n 1.99 0.05 1.99 0.05 +35N CU NC SINGLE n 1.99 0.05 1.99 0.05 +35N CU ND SINGLE n 1.99 0.05 1.99 0.05 35N NA C1A SINGLE y 1.369 0.0200 1.369 0.0200 35N NA C4A SINGLE y 1.369 0.0200 1.369 0.0200 35N C1A C2A DOUBLE y 1.351 0.0200 1.351 0.0200 @@ -158,64 +157,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -35N C1A NA C4A 106.019 3.00 -35N NA C1A C2A 108.683 3.00 -35N NA C1A HAN 125.344 3.00 -35N C2A C1A HAN 125.973 3.00 -35N C1A C2A C3A 108.308 3.00 -35N C1A C2A H1 126.514 1.50 -35N C3A C2A H1 125.178 1.50 -35N C2A C3A C4A 108.308 3.00 -35N C2A C3A H2 125.178 1.50 -35N C4A C3A H2 126.514 1.50 -35N NA C4A C3A 108.683 3.00 -35N NA C4A HBN 125.344 3.00 -35N C3A C4A HBN 125.973 3.00 -35N C1B NB C4B 106.019 3.00 -35N NB C1B C2B 108.683 3.00 -35N NB C1B H3 125.344 3.00 -35N C2B C1B H3 125.973 3.00 -35N C1B C2B C3B 108.308 3.00 -35N C1B C2B H4 126.514 1.50 -35N C3B C2B H4 125.178 1.50 -35N C2B C3B C4B 108.308 3.00 -35N C2B C3B H5 125.178 1.50 -35N C4B C3B H5 126.514 1.50 -35N NB C4B C3B 108.683 3.00 -35N NB C4B H6 125.344 3.00 -35N C3B C4B H6 125.973 3.00 -35N C1C NC C4C 106.019 3.00 -35N NC C1C C2C 108.683 3.00 -35N NC C1C HCN 125.344 3.00 -35N C2C C1C HCN 125.973 3.00 -35N C1C C2C C3C 108.308 3.00 -35N C1C C2C H7 126.514 1.50 -35N C3C C2C H7 125.178 1.50 -35N C2C C3C C4C 108.308 3.00 -35N C2C C3C H8 125.178 1.50 -35N C4C C3C H8 126.514 1.50 -35N NC C4C C3C 108.683 3.00 -35N NC C4C HDN 125.344 3.00 -35N C3C C4C HDN 125.973 3.00 -35N C1D ND C4D 106.019 3.00 -35N ND C1D C2D 108.683 3.00 -35N ND C1D H9 125.344 3.00 -35N C2D C1D H9 125.973 3.00 -35N C1D C2D C3D 108.308 3.00 -35N C1D C2D H10 126.514 1.50 -35N C3D C2D H10 125.178 1.50 -35N C2D C3D C4D 108.308 3.00 -35N C2D C3D H11 125.178 1.50 -35N C4D C3D H11 126.514 1.50 -35N ND C4D C3D 108.683 3.00 -35N ND C4D H12 125.344 3.00 -35N C3D C4D H12 125.973 3.00 -35N NA CU NB 90.099 5.842 -35N NA CU NC 180.0 9.611 -35N NA CU ND 90.099 5.842 -35N NB CU NC 90.099 5.842 -35N NB CU ND 180.0 9.611 -35N NC CU ND 90.099 5.842 +35N CU NA C1A 126.9905 5.0 +35N CU NA C4A 126.9905 5.0 +35N CU NB C1B 126.9905 5.0 +35N CU NB C4B 126.9905 5.0 +35N CU NC C1C 126.9905 5.0 +35N CU NC C4C 126.9905 5.0 +35N CU ND C1D 126.9905 5.0 +35N CU ND C4D 126.9905 5.0 +35N C1A NA C4A 106.019 3.00 +35N NA C1A C2A 108.683 3.00 +35N NA C1A HAN 125.344 3.00 +35N C2A C1A HAN 125.973 3.00 +35N C1A C2A C3A 108.308 3.00 +35N C1A C2A H1 126.514 1.50 +35N C3A C2A H1 125.178 1.50 +35N C2A C3A C4A 108.308 3.00 +35N C2A C3A H2 125.178 1.50 +35N C4A C3A H2 126.514 1.50 +35N NA C4A C3A 108.683 3.00 +35N NA C4A HBN 125.344 3.00 +35N C3A C4A HBN 125.973 3.00 +35N C1B NB C4B 106.019 3.00 +35N NB C1B C2B 108.683 3.00 +35N NB C1B H3 125.344 3.00 +35N C2B C1B H3 125.973 3.00 +35N C1B C2B C3B 108.308 3.00 +35N C1B C2B H4 126.514 1.50 +35N C3B C2B H4 125.178 1.50 +35N C2B C3B C4B 108.308 3.00 +35N C2B C3B H5 125.178 1.50 +35N C4B C3B H5 126.514 1.50 +35N NB C4B C3B 108.683 3.00 +35N NB C4B H6 125.344 3.00 +35N C3B C4B H6 125.973 3.00 +35N C1C NC C4C 106.019 3.00 +35N NC C1C C2C 108.683 3.00 +35N NC C1C HCN 125.344 3.00 +35N C2C C1C HCN 125.973 3.00 +35N C1C C2C C3C 108.308 3.00 +35N C1C C2C H7 126.514 1.50 +35N C3C C2C H7 125.178 1.50 +35N C2C C3C C4C 108.308 3.00 +35N C2C C3C H8 125.178 1.50 +35N C4C C3C H8 126.514 1.50 +35N NC C4C C3C 108.683 3.00 +35N NC C4C HDN 125.344 3.00 +35N C3C C4C HDN 125.973 3.00 +35N C1D ND C4D 106.019 3.00 +35N ND C1D C2D 108.683 3.00 +35N ND C1D H9 125.344 3.00 +35N C2D C1D H9 125.973 3.00 +35N C1D C2D C3D 108.308 3.00 +35N C1D C2D H10 126.514 1.50 +35N C3D C2D H10 125.178 1.50 +35N C2D C3D C4D 108.308 3.00 +35N C2D C3D H11 125.178 1.50 +35N C4D C3D H11 126.514 1.50 +35N ND C4D C3D 108.683 3.00 +35N ND C4D H12 125.344 3.00 +35N C3D C4D H12 125.973 3.00 +35N NA CU NB 90.1 5.84 +35N NA CU NC 180.0 9.61 +35N NA CU ND 90.1 5.84 +35N NB CU NC 90.1 5.84 +35N NB CU ND 180.0 9.61 +35N NC CU ND 90.1 5.84 loop_ _chem_comp_tor.comp_id @@ -227,44 +234,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -35N const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -35N const_57 C3A C4A NA C1A 0.000 0.0 1 -35N const_29 C2C C1C NC C4C 0.000 0.0 1 -35N const_61 C3C C4C NC C1C 0.000 0.0 1 -35N const_31 NC C1C C2C C3C 0.000 0.0 1 -35N const_34 HCN C1C C2C H7 0.000 0.0 1 -35N const_35 C1C C2C C3C C4C 0.000 0.0 1 -35N const_38 H7 C2C C3C H8 0.000 0.0 1 -35N const_39 C2C C3C C4C NC 0.000 0.0 1 -35N const_42 H8 C3C C4C HDN 0.000 0.0 1 -35N const_43 C2D C1D ND C4D 0.000 0.0 1 -35N const_63 C3D C4D ND C1D 0.000 0.0 1 -35N const_45 ND C1D C2D C3D 0.000 0.0 1 -35N const_48 H9 C1D C2D H10 0.000 0.0 1 -35N const_49 C1D C2D C3D C4D 0.000 0.0 1 -35N const_52 H10 C2D C3D H11 0.000 0.0 1 -35N const_53 C2D C3D C4D ND 0.000 0.0 1 -35N const_56 H11 C3D C4D H12 0.000 0.0 1 -35N const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -35N const_sp2_sp2_6 HAN C1A C2A H1 0.000 0.0 1 -35N const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -35N const_10 H1 C2A C3A H2 0.000 0.0 1 -35N const_11 C2A C3A C4A NA 0.000 0.0 1 -35N const_14 H2 C3A C4A HBN 0.000 0.0 1 -35N const_15 C2B C1B NB C4B 0.000 0.0 1 -35N const_59 C3B C4B NB C1B 0.000 0.0 1 -35N const_17 NB C1B C2B C3B 0.000 0.0 1 -35N const_20 H3 C1B C2B H4 0.000 0.0 1 -35N const_21 C1B C2B C3B C4B 0.000 0.0 1 -35N const_24 H4 C2B C3B H5 0.000 0.0 1 -35N const_25 C2B C3B C4B NB 0.000 0.0 1 -35N const_28 H5 C3B C4B H6 0.000 0.0 1 +35N const_0 C2A C1A NA C4A 0.000 0.0 1 +35N const_1 C3A C4A NA C1A 0.000 0.0 1 +35N const_2 C2C C1C NC C4C 0.000 0.0 1 +35N const_3 C3C C4C NC C1C 0.000 0.0 1 +35N const_4 NC C1C C2C C3C 0.000 0.0 1 +35N const_5 C1C C2C C3C C4C 0.000 0.0 1 +35N const_6 C2C C3C C4C NC 0.000 0.0 1 +35N const_7 C2D C1D ND C4D 0.000 0.0 1 +35N const_8 C3D C4D ND C1D 0.000 0.0 1 +35N const_9 ND C1D C2D C3D 0.000 0.0 1 +35N const_10 C1D C2D C3D C4D 0.000 0.0 1 +35N const_11 C2D C3D C4D ND 0.000 0.0 1 +35N const_12 NA C1A C2A C3A 0.000 0.0 1 +35N const_13 C1A C2A C3A C4A 0.000 0.0 1 +35N const_14 C2A C3A C4A NA 0.000 0.0 1 +35N const_15 C2B C1B NB C4B 0.000 0.0 1 +35N const_16 C3B C4B NB C1B 0.000 0.0 1 +35N const_17 NB C1B C2B C3B 0.000 0.0 1 +35N const_18 C1B C2B C3B C4B 0.000 0.0 1 +35N const_19 C2B C3B C4B NB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +35N plan-5 CU 0.060 +35N plan-5 NA 0.060 +35N plan-5 C1A 0.060 +35N plan-5 C4A 0.060 +35N plan-6 CU 0.060 +35N plan-6 NB 0.060 +35N plan-6 C1B 0.060 +35N plan-6 C4B 0.060 +35N plan-7 CU 0.060 +35N plan-7 NC 0.060 +35N plan-7 C1C 0.060 +35N plan-7 C4C 0.060 +35N plan-8 CU 0.060 +35N plan-8 ND 0.060 +35N plan-8 C1D 0.060 +35N plan-8 C4D 0.060 35N plan-1 C1A 0.020 35N plan-1 C2A 0.020 35N plan-1 C3A 0.020 @@ -333,14 +344,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -35N acedrg 289 "dictionary generator" -35N acedrg_database 12 "data source" -35N rdkit 2019.09.1 "Chemoinformatics tool" -35N servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -35N servalcat 0.4.62 'optimization tool' +35N acedrg 311 'dictionary generator' +35N 'acedrg_database' 12 'data source' +35N rdkit 2019.09.1 'Chemoinformatics tool' +35N servalcat 0.4.93 'optimization tool' +35N metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3CG.cif b/3/3CG.cif index 5dcde70bee..3d11c1abef 100644 --- a/3/3CG.cif +++ b/3/3CG.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 3CG 3CG "(2Z)-3-{3-[dihydroxy(oxido)-lambda~5~-stibanyl]phenyl}prop-2-enoic acid" NON-POLYMER 23 14 . data_comp_3CG - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3CG SB SB SB SB 5.00 -23.777 37.166 4.297 -3CG C3 C3 C CR16 0 -24.030 34.684 3.601 -3CG C2 C2 C CR6 0 -24.764 34.374 2.432 -3CG C7 C7 C CR16 0 -24.232 34.836 1.200 -3CG C6 C6 C CR16 0 -23.015 35.546 1.155 -3CG C4 C4 C CSP -1 -22.849 35.441 3.536 -3CG C14 C14 C C1 0 -27.077 33.568 1.767 -3CG C1 C1 C C1 0 -26.042 33.629 2.598 -3CG C5 C5 C CR16 0 -22.338 35.842 2.321 -3CG O9 O9 O O -2 -25.296 37.616 3.196 -3CG O10 O10 O O -1 -24.383 36.833 6.100 -3CG O11 O11 O O -1 -22.533 38.643 4.298 -3CG C15 C15 C C 0 -27.617 34.711 0.986 -3CG O16 O16 O O 0 -28.540 34.518 0.205 -3CG O17 O17 O OH1 0 -27.158 35.916 1.233 -3CG H1 H1 H H 0 -24.355 34.387 4.438 -3CG H2 H2 H H 0 -24.706 34.657 0.380 -3CG H3 H3 H H 0 -22.666 35.824 0.329 -3CG H4 H4 H H 0 -27.583 32.771 1.752 -3CG H6 H6 H H 0 -26.112 33.099 3.372 -3CG H8 H8 H H 0 -21.527 36.321 2.281 -3CG H7 H7 H H 0 -25.249 36.849 6.121 -3CG H5 H5 H H 0 -22.969 39.391 4.298 -3CG H12 H12 H H 0 -27.532 36.535 0.725 +3CG SB SB SB SB 5.00 -23.634 37.633 4.698 +3CG C3 C3 C CR16 0 -24.752 35.427 2.914 +3CG C2 C2 C CR6 0 -24.718 34.410 1.951 +3CG C7 C7 C CR16 0 -23.460 33.996 1.500 +3CG C6 C6 C CR16 0 -22.291 34.568 1.966 +3CG C4 C4 C CR6 -1 -23.572 36.002 3.377 +3CG C14 C14 C C1 0 -27.180 33.860 1.475 +3CG C1 C1 C C1 0 -25.858 33.684 1.362 +3CG C5 C5 C CR16 0 -22.347 35.566 2.902 +3CG O9 O9 O O -1 -25.332 38.535 4.529 +3CG O10 O10 O O -1 -23.420 37.001 6.509 +3CG O11 O11 O O -1 -22.211 38.867 4.275 +3CG C15 C15 C C 0 -28.018 34.997 1.885 +3CG O16 O16 O O 0 -27.652 36.154 2.025 +3CG O17 O17 O OH1 0 -29.257 34.625 2.101 +3CG H1 H1 H H 0 -25.576 35.717 3.246 +3CG H2 H2 H H 0 -23.406 33.311 0.856 +3CG H3 H3 H H 0 -21.459 34.270 1.634 +3CG H4 H4 H H 0 -27.657 33.084 1.232 +3CG H6 H6 H H 0 -25.620 32.960 0.802 +3CG H8 H8 H H 0 -21.545 35.953 3.212 +3CG H7 H7 H H 0 -24.198 36.826 6.847 +3CG H5 H5 H H 0 -22.546 39.647 4.106 +3CG H12 H12 H H 0 -29.778 35.293 2.351 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -3CG C3 C[6](C[6]C[6]C)(C[6]C[6])(H){1|C<3>,2|H<1>} -3CG C2 C[6](C[6]C[6]H)2(CCH){1|C<3>,1|H<1>} -3CG C7 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<2>,2|H<1>} -3CG C6 C[6](C[6]C[6]H)2(H){2|C<3>} -3CG C4 C[6](C[6]C[6]H)2{1|H<1>,2|C<3>} -3CG C14 C(CC[6]H)(COO)(H) -3CG C1 C(C[6]C[6]2)(CCH)(H) -3CG C5 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +3CG C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +3CG C2 C[6a](C[6a]C[6a]H)2(CCH){1|C<3>,1|H<1>} +3CG C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|H<1>} +3CG C6 C[6a](C[6a]C[6a]H)2(H){2|C<3>} +3CG C4 C[6a](C[6a]C[6a]H)2{1|H<1>,2|C<3>} +3CG C14 C(CC[6a]H)(COO)(H) +3CG C1 C(C[6a]C[6a]2)(CCH)(H) +3CG C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} 3CG O9 O 3CG O10 O(H) 3CG O11 O(H) 3CG C15 C(CCH)(OH)(O) 3CG O16 O(CCO) 3CG O17 O(CCO)(H) -3CG H1 H(C[6]C[6]2) -3CG H2 H(C[6]C[6]2) -3CG H3 H(C[6]C[6]2) +3CG H1 H(C[6a]C[6a]2) +3CG H2 H(C[6a]C[6a]2) +3CG H3 H(C[6a]C[6a]2) 3CG H4 H(CCC) -3CG H6 H(CC[6]C) -3CG H8 H(C[6]C[6]2) +3CG H6 H(CC[6a]C) +3CG H8 H(C[6a]C[6a]2) 3CG H7 H(O) 3CG H5 H(O) 3CG H12 H(OC) @@ -84,27 +83,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3CG C4 SB SING n 2.1 0.02 2.1 0.02 -3CG SB O9 DOUB n 1.93 0.02 1.93 0.02 -3CG SB O10 SING n 1.93 0.02 1.93 0.02 -3CG SB O11 SING n 1.93 0.02 1.93 0.02 -3CG C3 C2 DOUBLE n 1.387 0.0200 1.387 0.0200 -3CG C3 C4 SINGLE n 1.391 0.0181 1.391 0.0181 -3CG C2 C7 SINGLE n 1.384 0.0200 1.384 0.0200 -3CG C2 C1 SINGLE n 1.459 0.0200 1.459 0.0200 -3CG C7 C6 DOUBLE n 1.391 0.0200 1.391 0.0200 -3CG C6 C5 SINGLE n 1.369 0.0174 1.369 0.0174 -3CG C4 C5 DOUBLE n 1.362 0.0200 1.362 0.0200 -3CG C14 C1 DOUBLE n 1.322 0.0100 1.322 0.0100 -3CG C14 C15 SINGLE n 1.481 0.0100 1.481 0.0100 +3CG C4 SB SINGLE n 2.1 0.02 2.1 0.02 +3CG SB O9 SINGLE n 1.93 0.02 1.93 0.02 +3CG SB O10 SINGLE n 1.93 0.02 1.93 0.02 +3CG SB O11 SINGLE n 1.93 0.02 1.93 0.02 +3CG C3 C2 DOUBLE y 1.398 0.0100 1.398 0.0100 +3CG C3 C4 SINGLE y 1.391 0.0200 1.391 0.0200 +3CG C2 C7 SINGLE y 1.394 0.0103 1.394 0.0103 +3CG C2 C1 SINGLE n 1.464 0.0100 1.464 0.0100 +3CG C7 C6 DOUBLE y 1.382 0.0111 1.382 0.0111 +3CG C6 C5 SINGLE y 1.372 0.0133 1.372 0.0133 +3CG C4 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +3CG C14 C1 DOUBLE n 1.323 0.0142 1.323 0.0142 +3CG C14 C15 SINGLE n 1.467 0.0100 1.467 0.0100 3CG C15 O16 DOUBLE n 1.222 0.0149 1.222 0.0149 3CG C15 O17 SINGLE n 1.305 0.0165 1.305 0.0165 -3CG C3 H1 SINGLE n 1.085 0.0150 0.944 0.0200 -3CG C7 H2 SINGLE n 1.085 0.0150 0.964 0.0200 -3CG C6 H3 SINGLE n 1.085 0.0150 0.939 0.0200 -3CG C14 H4 SINGLE n 1.085 0.0150 0.945 0.0200 -3CG C1 H6 SINGLE n 1.085 0.0150 0.940 0.0126 -3CG C5 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +3CG C3 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +3CG C7 H2 SINGLE n 1.085 0.0150 0.942 0.0169 +3CG C6 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +3CG C14 H4 SINGLE n 1.085 0.0150 0.942 0.0190 +3CG C1 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +3CG C5 H8 SINGLE n 1.085 0.0150 0.943 0.0200 3CG O10 H7 SINGLE n 0.972 0.0180 0.866 0.0200 3CG O11 H5 SINGLE n 0.972 0.0180 0.866 0.0200 3CG O17 H12 SINGLE n 0.966 0.0059 0.882 0.0200 @@ -116,40 +115,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3CG SB O10 H7 109.47 5.0 -3CG SB O11 H5 109.47 5.0 -3CG C2 C3 C4 120.636 2.79 -3CG C2 C3 H1 118.457 2.72 -3CG C4 C3 H1 120.908 3.00 -3CG C3 C2 C7 118.328 2.84 -3CG C3 C2 C1 120.453 3.00 -3CG C7 C2 C1 121.219 3.00 -3CG C2 C7 C6 120.251 1.50 -3CG C2 C7 H2 119.553 1.50 -3CG C6 C7 H2 120.196 3.00 -3CG C7 C6 C5 120.127 3.00 -3CG C7 C6 H3 119.975 3.00 -3CG C5 C6 H3 119.898 3.00 -3CG C3 C4 C5 120.543 3.00 -3CG C1 C14 C15 120.998 2.15 -3CG C1 C14 H4 119.597 1.50 -3CG C15 C14 H4 119.405 1.81 -3CG C2 C1 C14 125.784 1.50 -3CG C2 C1 H6 117.220 1.50 -3CG C14 C1 H6 116.996 1.50 -3CG C6 C5 C4 120.116 3.00 -3CG C6 C5 H8 119.608 3.00 -3CG C4 C5 H8 120.277 3.00 -3CG C14 C15 O16 123.498 3.00 -3CG C14 C15 O17 113.421 3.00 -3CG O16 C15 O17 123.082 2.18 -3CG C15 O17 H12 110.557 3.00 -3CG C4 SB O9 109.471 5.0 -3CG C4 SB O11 109.471 5.0 -3CG C4 SB O10 109.471 5.0 -3CG O9 SB O11 109.471 5.0 -3CG O9 SB O10 109.471 5.0 -3CG O11 SB O10 109.471 5.0 +3CG SB C4 C3 119.9160 5.0 +3CG SB C4 C5 119.9160 5.0 +3CG SB O10 H7 109.47 5.0 +3CG SB O11 H5 109.47 5.0 +3CG C2 C3 C4 120.168 1.50 +3CG C2 C3 H1 119.146 1.50 +3CG C4 C3 H1 120.686 1.50 +3CG C3 C2 C7 118.954 1.63 +3CG C3 C2 C1 120.342 3.00 +3CG C7 C2 C1 120.704 3.00 +3CG C2 C7 C6 121.032 1.50 +3CG C2 C7 H2 119.357 1.50 +3CG C6 C7 H2 119.611 1.50 +3CG C7 C6 C5 119.510 1.50 +3CG C7 C6 H3 119.923 1.50 +3CG C5 C6 H3 120.567 1.50 +3CG C3 C4 C5 120.168 3.00 +3CG C1 C14 C15 122.758 3.00 +3CG C1 C14 H4 118.961 2.26 +3CG C15 C14 H4 118.281 1.63 +3CG C2 C1 C14 127.266 1.50 +3CG C2 C1 H6 116.294 1.50 +3CG C14 C1 H6 116.442 1.50 +3CG C6 C5 C4 120.168 1.50 +3CG C6 C5 H8 119.218 1.50 +3CG C4 C5 H8 120.614 1.50 +3CG C14 C15 O16 122.390 3.00 +3CG C14 C15 O17 114.741 3.00 +3CG O16 C15 O17 122.868 2.18 +3CG C15 O17 H12 110.557 3.00 +3CG C4 SB O9 109.47 5.0 +3CG C4 SB O11 109.47 5.0 +3CG C4 SB O10 109.47 5.0 +3CG O9 SB O11 109.47 5.0 +3CG O9 SB O10 109.47 5.0 +3CG O11 SB O10 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -161,87 +162,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3CG sp2_sp2_1 C7 C2 C3 C4 0.000 5.0 1 -3CG sp2_sp2_4 C1 C2 C3 H1 0.000 5.0 1 -3CG other_tor_3 C5 C4 C3 C2 0.000 20.0 1 -3CG sp2_sp2_29 C14 C15 O17 H12 180.000 5.0 2 -3CG sp2_sp2_5 C3 C2 C7 C6 0.000 5.0 1 -3CG sp2_sp2_8 C1 C2 C7 H2 0.000 5.0 1 -3CG sp2_sp2_17 C14 C1 C2 C3 180.000 5.0 2 -3CG sp2_sp2_20 H6 C1 C2 C7 180.000 5.0 2 -3CG sp2_sp2_9 C5 C6 C7 C2 0.000 5.0 1 -3CG sp2_sp2_12 H3 C6 C7 H2 0.000 5.0 1 -3CG sp2_sp2_13 C4 C5 C6 C7 0.000 5.0 1 -3CG sp2_sp2_16 H8 C5 C6 H3 0.000 5.0 1 -3CG other_tor_1 C3 C4 C5 C6 0.000 20.0 1 -3CG sp2_sp2_25 C1 C14 C15 O17 180.000 5.0 2 -3CG sp2_sp2_28 H4 C14 C15 O16 180.000 5.0 2 -3CG sp2_sp2_21 C2 C1 C14 C15 180.000 5.0 2 -3CG sp2_sp2_24 H6 C1 C14 H4 180.000 5.0 2 +3CG const_0 C1 C2 C3 C4 180.000 0.0 1 +3CG const_1 C2 C3 C4 C5 0.000 0.0 1 +3CG sp2_sp2_1 C14 C15 O17 H12 180.000 5.0 2 +3CG const_2 C1 C2 C7 C6 180.000 0.0 1 +3CG sp2_sp2_2 C14 C1 C2 C3 180.000 5.0 2 +3CG const_3 C5 C6 C7 C2 0.000 0.0 1 +3CG const_4 C4 C5 C6 C7 0.000 0.0 1 +3CG const_5 C3 C4 C5 C6 0.000 0.0 1 +3CG sp2_sp2_3 C1 C14 C15 O16 0.000 5.0 2 +3CG sp2_sp2_4 C2 C1 C14 C15 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +3CG plan-5 SB 0.060 +3CG plan-5 C4 0.060 +3CG plan-5 C3 0.060 +3CG plan-5 C5 0.060 +3CG plan-1 C1 0.020 3CG plan-1 C2 0.020 3CG plan-1 C3 0.020 3CG plan-1 C4 0.020 +3CG plan-1 C5 0.020 +3CG plan-1 C6 0.020 +3CG plan-1 C7 0.020 3CG plan-1 H1 0.020 +3CG plan-1 H2 0.020 +3CG plan-1 H3 0.020 +3CG plan-1 H8 0.020 3CG plan-2 C1 0.020 -3CG plan-2 C2 0.020 -3CG plan-2 C3 0.020 -3CG plan-2 C7 0.020 +3CG plan-2 C14 0.020 +3CG plan-2 C15 0.020 +3CG plan-2 H4 0.020 +3CG plan-3 C1 0.020 +3CG plan-3 C14 0.020 3CG plan-3 C2 0.020 -3CG plan-3 C6 0.020 -3CG plan-3 C7 0.020 -3CG plan-3 H2 0.020 -3CG plan-4 C5 0.020 -3CG plan-4 C6 0.020 -3CG plan-4 C7 0.020 -3CG plan-4 H3 0.020 -3CG plan-5 C1 0.020 -3CG plan-5 C14 0.020 -3CG plan-5 C15 0.020 -3CG plan-5 H4 0.020 -3CG plan-6 C1 0.020 -3CG plan-6 C14 0.020 -3CG plan-6 C2 0.020 -3CG plan-6 H6 0.020 -3CG plan-7 C4 0.020 -3CG plan-7 C5 0.020 -3CG plan-7 C6 0.020 -3CG plan-7 H8 0.020 -3CG plan-8 C14 0.020 -3CG plan-8 C15 0.020 -3CG plan-8 O16 0.020 -3CG plan-8 O17 0.020 +3CG plan-3 H6 0.020 +3CG plan-4 C14 0.020 +3CG plan-4 C15 0.020 +3CG plan-4 O16 0.020 +3CG plan-4 O17 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -3CG ring-1 C3 NO -3CG ring-1 C2 NO -3CG ring-1 C7 NO -3CG ring-1 C6 NO -3CG ring-1 C4 NO -3CG ring-1 C5 NO +3CG ring-1 C3 YES +3CG ring-1 C2 YES +3CG ring-1 C7 YES +3CG ring-1 C6 YES +3CG ring-1 C4 YES +3CG ring-1 C5 YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -3CG acedrg 289 "dictionary generator" -3CG acedrg_database 12 "data source" -3CG rdkit 2019.09.1 "Chemoinformatics tool" -3CG servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3CG servalcat 0.4.62 'optimization tool' +3CG acedrg 311 'dictionary generator' +3CG 'acedrg_database' 12 'data source' +3CG rdkit 2019.09.1 'Chemoinformatics tool' +3CG servalcat 0.4.93 'optimization tool' +3CG metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3G0.cif b/3/3G0.cif index c35bb7ac7f..a3b578111c 100644 --- a/3/3G0.cif +++ b/3/3G0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 3G0 3G0 tetracyanoplatinate(II) NON-POLYMER 8 8 . data_comp_3G0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,15 +20,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3G0 PT PT PT PT 4.00 322.289 182.448 50.961 -3G0 C1 C1 C C -1 324.058 182.342 51.888 -3G0 N1 N1 N NSP 0 325.168 182.275 52.460 -3G0 C2 C2 C C -1 322.053 184.320 51.624 -3G0 N2 N2 N NSP 0 321.905 185.489 52.043 -3G0 C3 C3 C C -1 320.526 182.558 50.023 -3G0 N3 N3 N NSP 0 319.428 182.627 49.430 -3G0 C4 C4 C C -1 322.520 180.572 50.307 -3G0 N4 N4 N NSP 0 322.663 179.398 49.903 +3G0 PT PT PT PT 4.00 322.189 182.577 50.845 +3G0 C1 C1 C C -1 323.982 182.946 51.651 +3G0 N1 N1 N NSP 0 325.103 183.176 52.155 +3G0 C2 C2 C C -1 321.698 184.504 51.057 +3G0 N2 N2 N NSP 0 321.390 185.709 51.190 +3G0 C3 C3 C C -1 320.396 182.209 50.039 +3G0 N3 N3 N NSP 0 319.276 181.978 49.535 +3G0 C4 C4 C C -1 322.681 180.650 50.633 +3G0 N4 N4 N NSP 0 322.988 179.446 50.500 loop_ _chem_comp_acedrg.comp_id @@ -54,10 +53,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3G0 C3 PT SING n 2.0 0.03 2.0 0.03 -3G0 PT C2 SING n 2.0 0.03 2.0 0.03 -3G0 PT C4 SING n 2.0 0.03 2.0 0.03 -3G0 PT C1 SING n 2.0 0.03 2.0 0.03 +3G0 C3 PT SINGLE n 2.0 0.03 2.0 0.03 +3G0 PT C2 SINGLE n 2.0 0.03 2.0 0.03 +3G0 PT C4 SINGLE n 2.0 0.03 2.0 0.03 +3G0 PT C1 SINGLE n 2.0 0.03 2.0 0.03 3G0 C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 3G0 C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 3G0 C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 @@ -74,26 +73,20 @@ _chem_comp_angle.value_angle_esd 3G0 PT C2 N2 180.00 5.0 3G0 PT C4 N4 180.00 5.0 3G0 PT C1 N1 180.00 5.0 -3G0 C1 PT C2 89.996 3.171 +3G0 C1 PT C2 90.0 3.17 3G0 C1 PT C3 180.0 3.7 -3G0 C1 PT C4 89.996 3.171 -3G0 C2 PT C3 89.996 3.171 +3G0 C1 PT C4 90.0 3.17 +3G0 C2 PT C3 90.0 3.17 3G0 C2 PT C4 180.0 3.7 -3G0 C3 PT C4 89.996 3.171 +3G0 C3 PT C4 90.0 3.17 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -3G0 acedrg 289 "dictionary generator" -3G0 acedrg_database 12 "data source" -3G0 rdkit 2019.09.1 "Chemoinformatics tool" -3G0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3G0 servalcat 0.4.62 'optimization tool' +3G0 acedrg 311 'dictionary generator' +3G0 'acedrg_database' 12 'data source' +3G0 rdkit 2019.09.1 'Chemoinformatics tool' +3G0 servalcat 0.4.93 'optimization tool' +3G0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3T3.cif b/3/3T3.cif index 0d37089af0..5a26d53252 100644 --- a/3/3T3.cif +++ b/3/3T3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 3T3 3T3 . NON-POLYMER 58 36 . data_comp_3T3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,65 +20,65 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3T3 RU RU RU RU 3.00 81.917 1.400 6.679 -3T3 C6 C6 C CH2 0 82.284 4.008 8.504 -3T3 S8 S8 S SH1 0 85.679 3.503 5.189 -3T3 C21 C21 C CR56 0 81.019 0.373 4.245 -3T3 C22 C22 C CR56 0 79.347 1.834 4.440 -3T3 C23 C23 C CR16 0 78.454 2.806 4.868 -3T3 C25 C25 C CR6 0 77.253 2.533 2.788 -3T3 O1 O1 O O 0 79.195 -0.578 0.177 -3T3 O2 O2 O O 0 82.889 -3.136 0.876 -3T3 O3 O3 O OH1 0 76.226 2.852 1.936 -3T3 C5 C5 C CH2 0 81.702 -0.594 9.284 -3T3 C7 C7 C CH2 0 83.332 3.110 9.092 -3T3 C9 C9 C CH2 0 83.990 3.482 4.571 -3T3 S10 S10 S S2 0 80.605 0.028 7.975 -3T3 C11 C11 C CH2 0 79.863 2.537 9.021 -3T3 N12 N12 N NSP -2 83.124 2.652 5.415 -3T3 S13 S13 S S2 0 80.884 3.200 7.668 -3T3 S14 S14 S S2 0 83.448 1.431 8.393 -3T3 C15 C15 C CH2 0 79.439 1.108 8.860 -3T3 C16 C16 C CH2 0 82.822 0.315 9.692 -3T3 N18 N18 N NRD5 -1 80.477 1.311 5.087 -3T3 N19 N19 N NR15 0 80.997 -1.992 0.241 -3T3 N20 N20 N NRD6 0 82.851 -0.257 5.667 -3T3 C24 C24 C CR16 0 77.414 3.148 4.038 -3T3 C26 C26 C CR16 0 78.135 1.569 2.356 -3T3 C27 C27 C CR56 0 79.198 1.206 3.183 -3T3 C28 C28 C CR56 0 80.291 0.265 3.078 -3T3 C29 C29 C CR56 0 80.711 -0.653 2.103 -3T3 C30 C30 C CR5 0 80.170 -1.016 0.762 -3T3 C31 C31 C CR5 0 82.029 -2.305 1.110 -3T3 C32 C32 C CR56 0 81.853 -1.447 2.313 -3T3 C33 C33 C CR66 0 82.610 -1.338 3.521 -3T3 C34 C34 C CR16 0 83.762 -2.100 3.800 -3T3 C35 C35 C CR6 0 84.412 -1.925 4.975 -3T3 C36 C36 C CR16 0 83.929 -0.990 5.893 -3T3 C37 C37 C CR66 0 82.182 -0.417 4.491 -3T3 F4 F4 F F 0 85.517 -2.635 5.277 -3T3 H1 H1 H H 0 81.931 4.570 9.222 -3T3 H2 H2 H H 0 82.722 4.603 7.864 -3T3 H3 H3 H HSH1 0 86.182 4.225 4.355 -3T3 H4 H4 H H 0 78.557 3.221 5.706 -3T3 H5 H5 H H 0 75.725 3.459 2.282 -3T3 H6 H6 H H 0 82.089 -1.441 8.986 -3T3 H7 H7 H H 0 81.160 -0.785 10.076 -3T3 H8 H8 H H 0 84.198 3.549 8.980 -3T3 H9 H9 H H 0 83.171 3.041 10.054 -3T3 H10 H10 H H 0 83.644 4.389 4.562 -3T3 H11 H11 H H 0 83.987 3.123 3.669 -3T3 H12 H12 H H 0 79.061 3.089 9.104 -3T3 H13 H13 H H 0 80.361 2.616 9.860 -3T3 H15 H15 H H 0 79.282 0.731 9.749 -3T3 H16 H16 H H 0 78.585 1.095 8.384 -3T3 H17 H17 H H 0 82.515 0.851 10.449 -3T3 H18 H18 H H 0 83.564 -0.238 10.009 -3T3 H19 H19 H H 0 80.887 -2.373 -0.546 -3T3 H20 H20 H H 0 76.797 3.808 4.315 -3T3 H21 H21 H H 0 78.023 1.163 1.523 -3T3 H22 H22 H H 0 84.071 -2.718 3.179 -3T3 H23 H23 H H 0 84.387 -0.876 6.708 +3T3 RU RU RU RU 3.00 82.040 1.408 6.594 +3T3 C6 C6 C CH2 0 82.381 3.813 8.826 +3T3 S8 S8 S SH1 0 86.104 3.056 5.263 +3T3 C21 C21 C CR56 0 81.057 0.373 4.102 +3T3 C22 C22 C CR56 0 79.680 2.111 4.214 +3T3 C23 C23 C CR16 0 78.980 3.257 4.568 +3T3 C25 C25 C CR6 0 77.680 3.015 2.543 +3T3 O1 O1 O O 0 78.999 -0.642 0.182 +3T3 O2 O2 O O 0 82.249 -3.698 1.099 +3T3 O3 O3 O OH1 0 76.693 3.431 1.685 +3T3 C5 C5 C CH2 0 81.606 -0.804 8.913 +3T3 C7 C7 C CH2 0 83.219 2.719 9.420 +3T3 C9 C9 C CH2 0 84.446 3.210 4.583 +3T3 S10 S10 S S2 0 80.533 0.183 7.822 +3T3 C11 C11 C CH2 0 79.729 2.783 8.531 +3T3 N12 N12 N NSP -2 83.467 2.480 5.395 +3T3 S13 S13 S S2 0 81.177 3.304 7.563 +3T3 S14 S14 S S2 0 83.492 1.253 8.369 +3T3 C15 C15 C CH2 0 79.715 1.346 8.959 +3T3 C16 C16 C CH2 0 82.894 -0.164 9.352 +3T3 N18 N18 N NRD5 -1 80.729 1.450 4.878 +3T3 N19 N19 N NR15 0 80.551 -2.325 0.367 +3T3 N20 N20 N NRD6 1 82.776 -0.372 5.573 +3T3 C24 C24 C CR16 0 77.985 3.699 3.729 +3T3 C26 C26 C CR16 0 78.368 1.879 2.184 +3T3 C27 C27 C CR56 0 79.381 1.411 3.019 +3T3 C28 C28 C CR56 0 80.287 0.284 2.964 +3T3 C29 C29 C CR56 0 80.531 -0.782 2.086 +3T3 C30 C30 C CR5 0 79.906 -1.180 0.794 +3T3 C31 C31 C CR5 0 81.540 -2.718 1.254 +3T3 C32 C32 C CR56 0 81.537 -1.731 2.367 +3T3 C33 C33 C CR66 0 82.333 -1.629 3.553 +3T3 C34 C34 C CR16 0 83.355 -2.528 3.913 +3T3 C35 C35 C CR6 0 84.045 -2.331 5.064 +3T3 C36 C36 C CR16 0 83.730 -1.237 5.878 +3T3 C37 C37 C CR66 0 82.077 -0.559 4.420 +3T3 F4 F4 F F 0 85.030 -3.169 5.441 +3T3 H1 H1 H H 0 81.899 4.257 9.551 +3T3 H2 H2 H H 0 82.982 4.475 8.430 +3T3 H3 H3 H HSH1 0 86.710 3.719 4.448 +3T3 H4 H4 H H 0 79.180 3.719 5.360 +3T3 H5 H5 H H 0 76.316 4.144 1.984 +3T3 H6 H6 H H 0 81.826 -1.639 8.455 +3T3 H7 H7 H H 0 81.097 -1.040 9.714 +3T3 H8 H8 H H 0 84.090 3.097 9.655 +3T3 H9 H9 H H 0 82.793 2.436 10.253 +3T3 H10 H10 H H 0 84.198 4.148 4.560 +3T3 H11 H11 H H 0 84.438 2.849 3.681 +3T3 H12 H12 H H 0 78.925 2.951 7.999 +3T3 H13 H13 H H 0 79.671 3.344 9.330 +3T3 H15 H15 H H 0 80.146 1.287 9.836 +3T3 H16 H16 H H 0 78.785 1.067 9.071 +3T3 H17 H17 H H 0 82.791 0.119 10.282 +3T3 H18 H18 H H 0 83.585 -0.855 9.344 +3T3 H19 H19 H H 0 80.362 -2.757 -0.377 +3T3 H20 H20 H H 0 77.499 4.478 3.955 +3T3 H21 H21 H H 0 78.160 1.426 1.392 +3T3 H22 H22 H H 0 83.553 -3.250 3.362 +3T3 H23 H23 H H 0 84.215 -1.109 6.675 loop_ _chem_comp_acedrg.comp_id @@ -154,12 +153,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3T3 N18 RU SING n 2.15 0.03 2.15 0.03 -3T3 N20 RU SING n 2.15 0.03 2.15 0.03 -3T3 N12 RU SING n 2.15 0.03 2.15 0.03 -3T3 RU S10 SING n 2.3 0.01 2.3 0.01 -3T3 RU S13 SING n 2.3 0.01 2.3 0.01 -3T3 RU S14 SING n 2.3 0.01 2.3 0.01 +3T3 N18 RU SINGLE n 2.15 0.03 2.15 0.03 +3T3 N20 RU SINGLE n 2.15 0.03 2.15 0.03 +3T3 N12 RU SINGLE n 2.15 0.03 2.15 0.03 +3T3 RU S10 SINGLE n 2.3 0.01 2.3 0.01 +3T3 RU S13 SINGLE n 2.3 0.01 2.3 0.01 +3T3 RU S14 SINGLE n 2.3 0.01 2.3 0.01 3T3 O1 C30 DOUBLE n 1.220 0.0100 1.220 0.0100 3T3 N19 C30 SINGLE n 1.382 0.0147 1.382 0.0147 3T3 N19 C31 SINGLE n 1.386 0.0106 1.386 0.0106 @@ -229,125 +228,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3T3 RU N12 C9 180.00 5.0 -3T3 S13 C6 C7 113.910 3.00 -3T3 S13 C6 H1 108.614 1.50 -3T3 S13 C6 H2 108.614 1.50 -3T3 C7 C6 H1 109.010 3.00 -3T3 C7 C6 H2 109.010 3.00 -3T3 H1 C6 H2 108.004 3.00 -3T3 C9 S8 H3 99.186 3.00 -3T3 C28 C21 C37 121.638 1.50 -3T3 C28 C21 N18 108.793 2.03 -3T3 C37 C21 N18 129.570 3.00 -3T3 C27 C22 C23 120.476 1.50 -3T3 C27 C22 N18 109.982 3.00 -3T3 C23 C22 N18 129.542 1.53 -3T3 C24 C23 C22 118.215 1.50 -3T3 C24 C23 H4 120.897 1.50 -3T3 C22 C23 H4 120.888 1.50 -3T3 O3 C25 C26 119.143 3.00 -3T3 O3 C25 C24 118.820 3.00 -3T3 C26 C25 C24 122.037 3.00 -3T3 C25 O3 H5 109.369 1.50 -3T3 S10 C5 C16 113.910 3.00 -3T3 S10 C5 H6 108.614 1.50 -3T3 S10 C5 H7 108.614 1.50 -3T3 C16 C5 H6 109.010 3.00 -3T3 C16 C5 H7 109.010 3.00 -3T3 H6 C5 H7 108.004 3.00 -3T3 S14 C7 C6 113.910 3.00 -3T3 S14 C7 H8 108.614 1.50 -3T3 S14 C7 H9 108.614 1.50 -3T3 C6 C7 H8 109.010 3.00 -3T3 C6 C7 H9 109.010 3.00 -3T3 H8 C7 H9 108.004 3.00 -3T3 N12 C9 S8 111.127 2.34 -3T3 N12 C9 H10 108.598 3.00 -3T3 N12 C9 H11 108.598 3.00 -3T3 S8 C9 H10 108.757 3.00 -3T3 S8 C9 H11 108.757 3.00 -3T3 H10 C9 H11 109.481 2.11 -3T3 C5 S10 C15 102.179 2.56 -3T3 S13 C11 C15 113.910 3.00 -3T3 S13 C11 H12 108.614 1.50 -3T3 S13 C11 H13 108.614 1.50 -3T3 C15 C11 H12 109.010 3.00 -3T3 C15 C11 H13 109.010 3.00 -3T3 H12 C11 H13 108.004 3.00 -3T3 C11 S13 C6 102.179 2.56 -3T3 C7 S14 C16 102.179 2.56 -3T3 S10 C15 C11 113.910 3.00 -3T3 S10 C15 H15 108.614 1.50 -3T3 S10 C15 H16 108.614 1.50 -3T3 C11 C15 H15 109.010 3.00 -3T3 C11 C15 H16 109.010 3.00 -3T3 H15 C15 H16 108.004 3.00 -3T3 S14 C16 C5 113.910 3.00 -3T3 S14 C16 H17 108.614 1.50 -3T3 S14 C16 H18 108.614 1.50 -3T3 C5 C16 H17 109.010 3.00 -3T3 C5 C16 H18 109.010 3.00 -3T3 H17 C16 H18 108.004 3.00 -3T3 C21 N18 C22 105.929 1.50 -3T3 C30 N19 C31 111.136 1.50 -3T3 C30 N19 H19 124.685 1.50 -3T3 C31 N19 H19 124.179 3.00 -3T3 C37 N20 C36 117.428 1.50 -3T3 C25 C24 C23 121.096 1.50 -3T3 C25 C24 H20 119.339 1.50 -3T3 C23 C24 H20 119.565 1.50 -3T3 C25 C26 C27 118.602 1.50 -3T3 C25 C26 H21 121.031 1.50 -3T3 C27 C26 H21 120.366 1.50 -3T3 C26 C27 C28 132.804 1.94 -3T3 C26 C27 C22 119.574 1.50 -3T3 C28 C27 C22 107.621 3.00 -3T3 C29 C28 C27 132.204 3.00 -3T3 C29 C28 C21 120.121 3.00 -3T3 C27 C28 C21 107.675 3.00 -3T3 C30 C29 C32 107.887 2.09 -3T3 C30 C29 C28 131.668 1.50 -3T3 C32 C29 C28 120.445 1.92 -3T3 O1 C30 N19 125.320 2.97 -3T3 O1 C30 C29 128.332 1.50 -3T3 N19 C30 C29 106.348 1.50 -3T3 N19 C31 O2 124.604 1.50 -3T3 N19 C31 C32 106.743 1.50 -3T3 O2 C31 C32 128.654 1.50 -3T3 C31 C32 C29 107.887 2.09 -3T3 C31 C32 C33 131.416 1.50 -3T3 C29 C32 C33 120.697 3.00 -3T3 C32 C33 C34 123.076 1.50 -3T3 C32 C33 C37 117.689 1.50 -3T3 C34 C33 C37 119.235 2.14 -3T3 C33 C34 C35 120.420 1.50 -3T3 C33 C34 H22 119.400 1.50 -3T3 C35 C34 H22 120.180 1.50 -3T3 C34 C35 F4 121.263 1.50 -3T3 C34 C35 C36 119.563 1.50 -3T3 F4 C35 C36 119.174 1.50 -3T3 C35 C36 N20 122.067 1.50 -3T3 C35 C36 H23 119.230 1.50 -3T3 N20 C36 H23 118.703 1.50 -3T3 C33 C37 C21 119.410 1.96 -3T3 C33 C37 N20 121.287 1.50 -3T3 C21 C37 N20 119.303 1.59 -3T3 N18 RU S10 92.28 2.778 -3T3 N18 RU N20 87.224 4.469 -3T3 N18 RU S13 92.28 2.778 -3T3 N18 RU N12 87.224 4.469 -3T3 N18 RU S14 176.53 1.74 -3T3 S10 RU N20 92.28 2.778 -3T3 S10 RU S13 88.253 0.52 -3T3 S10 RU N12 176.53 1.74 -3T3 S10 RU S14 88.253 0.52 -3T3 N20 RU S13 176.53 1.74 -3T3 N20 RU N12 87.224 4.469 -3T3 N20 RU S14 92.28 2.778 -3T3 S13 RU N12 92.28 2.778 -3T3 S13 RU S14 88.253 0.52 -3T3 N12 RU S14 92.28 2.778 +3T3 RU N18 C21 127.0355 5.0 +3T3 RU N18 C22 127.0355 5.0 +3T3 RU N20 C37 121.2860 5.0 +3T3 RU N20 C36 121.2860 5.0 +3T3 RU N12 C9 180.00 5.0 +3T3 RU S10 C5 109.47 5.0 +3T3 RU S10 C15 109.47 5.0 +3T3 RU S13 C11 109.47 5.0 +3T3 RU S13 C6 109.47 5.0 +3T3 RU S14 C7 109.47 5.0 +3T3 RU S14 C16 109.47 5.0 +3T3 S13 C6 C7 113.910 3.00 +3T3 S13 C6 H1 108.614 1.50 +3T3 S13 C6 H2 108.614 1.50 +3T3 C7 C6 H1 109.010 3.00 +3T3 C7 C6 H2 109.010 3.00 +3T3 H1 C6 H2 108.004 3.00 +3T3 C9 S8 H3 99.186 3.00 +3T3 C28 C21 C37 121.638 1.50 +3T3 C28 C21 N18 108.793 2.03 +3T3 C37 C21 N18 129.570 3.00 +3T3 C27 C22 C23 120.476 1.50 +3T3 C27 C22 N18 109.982 3.00 +3T3 C23 C22 N18 129.542 1.53 +3T3 C24 C23 C22 118.215 1.50 +3T3 C24 C23 H4 120.897 1.50 +3T3 C22 C23 H4 120.888 1.50 +3T3 O3 C25 C26 119.143 3.00 +3T3 O3 C25 C24 118.820 3.00 +3T3 C26 C25 C24 122.037 3.00 +3T3 C25 O3 H5 109.369 1.50 +3T3 S10 C5 C16 113.910 3.00 +3T3 S10 C5 H6 108.614 1.50 +3T3 S10 C5 H7 108.614 1.50 +3T3 C16 C5 H6 109.010 3.00 +3T3 C16 C5 H7 109.010 3.00 +3T3 H6 C5 H7 108.004 3.00 +3T3 S14 C7 C6 113.910 3.00 +3T3 S14 C7 H8 108.614 1.50 +3T3 S14 C7 H9 108.614 1.50 +3T3 C6 C7 H8 109.010 3.00 +3T3 C6 C7 H9 109.010 3.00 +3T3 H8 C7 H9 108.004 3.00 +3T3 N12 C9 S8 111.127 2.34 +3T3 N12 C9 H10 108.598 3.00 +3T3 N12 C9 H11 108.598 3.00 +3T3 S8 C9 H10 108.757 3.00 +3T3 S8 C9 H11 108.757 3.00 +3T3 H10 C9 H11 109.481 2.11 +3T3 C5 S10 C15 102.179 2.56 +3T3 S13 C11 C15 113.910 3.00 +3T3 S13 C11 H12 108.614 1.50 +3T3 S13 C11 H13 108.614 1.50 +3T3 C15 C11 H12 109.010 3.00 +3T3 C15 C11 H13 109.010 3.00 +3T3 H12 C11 H13 108.004 3.00 +3T3 C11 S13 C6 102.179 2.56 +3T3 C7 S14 C16 102.179 2.56 +3T3 S10 C15 C11 113.910 3.00 +3T3 S10 C15 H15 108.614 1.50 +3T3 S10 C15 H16 108.614 1.50 +3T3 C11 C15 H15 109.010 3.00 +3T3 C11 C15 H16 109.010 3.00 +3T3 H15 C15 H16 108.004 3.00 +3T3 S14 C16 C5 113.910 3.00 +3T3 S14 C16 H17 108.614 1.50 +3T3 S14 C16 H18 108.614 1.50 +3T3 C5 C16 H17 109.010 3.00 +3T3 C5 C16 H18 109.010 3.00 +3T3 H17 C16 H18 108.004 3.00 +3T3 C21 N18 C22 105.929 1.50 +3T3 C30 N19 C31 111.136 1.50 +3T3 C30 N19 H19 124.685 1.50 +3T3 C31 N19 H19 124.179 3.00 +3T3 C37 N20 C36 117.428 1.50 +3T3 C25 C24 C23 121.096 1.50 +3T3 C25 C24 H20 119.339 1.50 +3T3 C23 C24 H20 119.565 1.50 +3T3 C25 C26 C27 118.602 1.50 +3T3 C25 C26 H21 121.031 1.50 +3T3 C27 C26 H21 120.366 1.50 +3T3 C26 C27 C28 132.804 1.94 +3T3 C26 C27 C22 119.574 1.50 +3T3 C28 C27 C22 107.621 3.00 +3T3 C29 C28 C27 132.204 3.00 +3T3 C29 C28 C21 120.121 3.00 +3T3 C27 C28 C21 107.675 3.00 +3T3 C30 C29 C32 107.887 2.09 +3T3 C30 C29 C28 131.668 1.50 +3T3 C32 C29 C28 120.445 1.92 +3T3 O1 C30 N19 125.320 2.97 +3T3 O1 C30 C29 128.332 1.50 +3T3 N19 C30 C29 106.348 1.50 +3T3 N19 C31 O2 124.604 1.50 +3T3 N19 C31 C32 106.743 1.50 +3T3 O2 C31 C32 128.654 1.50 +3T3 C31 C32 C29 107.887 2.09 +3T3 C31 C32 C33 131.416 1.50 +3T3 C29 C32 C33 120.697 3.00 +3T3 C32 C33 C34 123.076 1.50 +3T3 C32 C33 C37 117.689 1.50 +3T3 C34 C33 C37 119.235 2.14 +3T3 C33 C34 C35 120.420 1.50 +3T3 C33 C34 H22 119.400 1.50 +3T3 C35 C34 H22 120.180 1.50 +3T3 C34 C35 F4 121.263 1.50 +3T3 C34 C35 C36 119.563 1.50 +3T3 F4 C35 C36 119.174 1.50 +3T3 C35 C36 N20 122.067 1.50 +3T3 C35 C36 H23 119.230 1.50 +3T3 N20 C36 H23 118.703 1.50 +3T3 C33 C37 C21 119.410 1.96 +3T3 C33 C37 N20 121.287 1.50 +3T3 C21 C37 N20 119.303 1.59 +3T3 N18 RU S10 92.28 2.78 +3T3 N18 RU N20 87.22 4.47 +3T3 N18 RU S13 92.28 2.78 +3T3 N18 RU N12 87.22 4.47 +3T3 N18 RU S14 176.53 1.74 +3T3 S10 RU N20 92.28 2.78 +3T3 S10 RU S13 88.25 0.52 +3T3 S10 RU N12 176.53 1.74 +3T3 S10 RU S14 88.25 0.52 +3T3 N20 RU S13 176.53 1.74 +3T3 N20 RU N12 87.22 4.47 +3T3 N20 RU S14 92.28 2.78 +3T3 S13 RU N12 92.28 2.78 +3T3 S13 RU S14 88.25 0.52 +3T3 N12 RU S14 92.28 2.78 loop_ _chem_comp_tor.comp_id @@ -359,67 +368,55 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3T3 sp3_sp3_40 S13 C6 C7 S14 180.000 10.0 3 -3T3 sp3_sp3_13 C7 C6 S13 C11 180.000 10.0 3 -3T3 sp3_sp3_16 C6 C7 S14 C16 180.000 10.0 3 -3T3 sp3_sp3_7 C11 C15 S10 C5 180.000 10.0 3 -3T3 sp3_sp3_10 C15 C11 S13 C6 180.000 10.0 3 -3T3 sp3_sp3_22 S13 C11 C15 S10 180.000 10.0 3 -3T3 sp3_sp3_19 C5 C16 S14 C7 180.000 10.0 3 -3T3 sp3_sp3_1 N12 C9 S8 H3 180.000 10.0 3 -3T3 sp2_sp2_47 C29 C30 N19 C31 0.000 5.0 1 -3T3 sp2_sp2_50 O1 C30 N19 H19 0.000 5.0 1 -3T3 sp2_sp2_73 C32 C31 N19 C30 0.000 5.0 1 -3T3 sp2_sp2_76 O2 C31 N19 H19 0.000 5.0 1 -3T3 const_89 C35 C36 N20 C37 0.000 0.0 1 -3T3 const_59 C33 C37 N20 C36 0.000 0.0 1 -3T3 const_31 C25 C26 C27 C22 0.000 0.0 1 -3T3 const_34 H21 C26 C27 C28 0.000 0.0 1 -3T3 const_sp2_sp2_5 C22 C27 C28 C21 0.000 0.0 1 -3T3 const_sp2_sp2_8 C26 C27 C28 C29 0.000 0.0 1 -3T3 const_15 C21 C28 C29 C32 0.000 0.0 1 -3T3 const_18 C27 C28 C29 C30 0.000 0.0 1 -3T3 sp2_sp2_51 C32 C29 C30 N19 0.000 5.0 1 -3T3 sp2_sp2_54 C28 C29 C30 O1 0.000 5.0 1 -3T3 const_19 C30 C29 C32 C31 0.000 0.0 1 -3T3 const_22 C28 C29 C32 C33 0.000 0.0 1 -3T3 sp2_sp2_55 N19 C31 C32 C29 0.000 5.0 1 -3T3 sp2_sp2_58 O2 C31 C32 C33 0.000 5.0 1 -3T3 const_23 C29 C32 C33 C37 0.000 0.0 1 -3T3 const_26 C31 C32 C33 C34 0.000 0.0 1 -3T3 const_83 C28 C21 N18 C22 0.000 0.0 1 -3T3 const_sp2_sp2_1 C37 C21 C28 C29 0.000 0.0 1 -3T3 const_sp2_sp2_4 N18 C21 C28 C27 0.000 0.0 1 -3T3 const_79 C28 C21 C37 C33 0.000 0.0 1 -3T3 const_82 N18 C21 C37 N20 0.000 0.0 1 -3T3 const_61 C37 C33 C34 C35 0.000 0.0 1 -3T3 const_64 C32 C33 C34 H22 0.000 0.0 1 -3T3 const_27 C32 C33 C37 C21 0.000 0.0 1 -3T3 const_30 C34 C33 C37 N20 0.000 0.0 1 -3T3 const_65 C33 C34 C35 C36 0.000 0.0 1 -3T3 const_68 H22 C34 C35 F4 0.000 0.0 1 -3T3 const_69 C34 C35 C36 N20 0.000 0.0 1 -3T3 const_72 F4 C35 C36 H23 0.000 0.0 1 -3T3 const_13 C27 C22 N18 C21 0.000 0.0 1 -3T3 const_sp2_sp2_9 C23 C22 C27 C26 0.000 0.0 1 -3T3 const_12 N18 C22 C27 C28 0.000 0.0 1 -3T3 const_85 C27 C22 C23 C24 0.000 0.0 1 -3T3 const_88 N18 C22 C23 H4 0.000 0.0 1 -3T3 const_43 C22 C23 C24 C25 0.000 0.0 1 -3T3 const_46 H4 C23 C24 H20 0.000 0.0 1 -3T3 const_39 C23 C24 C25 C26 0.000 0.0 1 -3T3 const_42 H20 C24 C25 O3 0.000 0.0 1 -3T3 const_35 C24 C25 C26 C27 0.000 0.0 1 -3T3 const_38 O3 C25 C26 H21 0.000 0.0 1 -3T3 sp2_sp2_77 C26 C25 O3 H5 180.000 5.0 2 -3T3 sp3_sp3_4 C16 C5 S10 C15 180.000 10.0 3 -3T3 sp3_sp3_31 S14 C16 C5 S10 180.000 10.0 3 +3T3 sp3_sp3_1 S13 C6 C7 S14 180.000 10.0 3 +3T3 sp3_sp3_2 C7 C6 S13 C11 180.000 10.0 3 +3T3 sp3_sp3_3 C6 C7 S14 C16 180.000 10.0 3 +3T3 sp3_sp3_4 C11 C15 S10 C5 180.000 10.0 3 +3T3 sp3_sp3_5 C15 C11 S13 C6 180.000 10.0 3 +3T3 sp3_sp3_6 S13 C11 C15 S10 180.000 10.0 3 +3T3 sp3_sp3_7 C5 C16 S14 C7 180.000 10.0 3 +3T3 sp3_sp3_8 N12 C9 S8 H3 180.000 10.0 3 +3T3 sp2_sp2_1 O1 C30 N19 C31 180.000 5.0 1 +3T3 sp2_sp2_2 O2 C31 N19 C30 180.000 5.0 1 +3T3 const_0 C35 C36 N20 C37 0.000 0.0 1 +3T3 const_1 C33 C37 N20 C36 0.000 0.0 1 +3T3 const_2 C25 C26 C27 C28 180.000 0.0 1 +3T3 const_3 C26 C27 C28 C29 0.000 0.0 1 +3T3 const_4 C27 C28 C29 C30 0.000 0.0 1 +3T3 sp2_sp2_3 C32 C29 C30 O1 180.000 5.0 1 +3T3 const_5 C30 C29 C32 C31 0.000 0.0 1 +3T3 sp2_sp2_4 O2 C31 C32 C29 180.000 5.0 1 +3T3 const_6 C31 C32 C33 C34 0.000 0.0 1 +3T3 const_7 C28 C21 N18 C22 0.000 0.0 1 +3T3 const_8 C37 C21 C28 C29 0.000 0.0 1 +3T3 const_9 C28 C21 C37 C33 0.000 0.0 1 +3T3 const_10 C32 C33 C34 C35 180.000 0.0 1 +3T3 const_11 C32 C33 C37 C21 0.000 0.0 1 +3T3 const_12 C33 C34 C35 F4 180.000 0.0 1 +3T3 const_13 F4 C35 C36 N20 180.000 0.0 1 +3T3 const_14 C27 C22 N18 C21 0.000 0.0 1 +3T3 const_15 C23 C22 C27 C26 0.000 0.0 1 +3T3 const_16 C27 C22 C23 C24 0.000 0.0 1 +3T3 const_17 C22 C23 C24 C25 0.000 0.0 1 +3T3 const_18 C23 C24 C25 O3 180.000 0.0 1 +3T3 const_19 O3 C25 C26 C27 180.000 0.0 1 +3T3 sp2_sp2_5 C26 C25 O3 H5 180.000 5.0 2 +3T3 sp3_sp3_9 C16 C5 S10 C15 180.000 10.0 3 +3T3 sp3_sp3_10 S14 C16 C5 S10 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +3T3 plan-8 RU 0.060 +3T3 plan-8 N18 0.060 +3T3 plan-8 C21 0.060 +3T3 plan-8 C22 0.060 +3T3 plan-9 RU 0.060 +3T3 plan-9 N20 0.060 +3T3 plan-9 C37 0.060 +3T3 plan-9 C36 0.060 3T3 plan-1 C21 0.020 3T3 plan-1 C22 0.020 3T3 plan-1 C23 0.020 @@ -516,14 +513,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -3T3 acedrg 289 "dictionary generator" -3T3 acedrg_database 12 "data source" -3T3 rdkit 2019.09.1 "Chemoinformatics tool" -3T3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3T3 servalcat 0.4.62 'optimization tool' +3T3 acedrg 311 'dictionary generator' +3T3 'acedrg_database' 12 'data source' +3T3 rdkit 2019.09.1 'Chemoinformatics tool' +3T3 servalcat 0.4.93 'optimization tool' +3T3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3UQ.cif b/3/3UQ.cif new file mode 100644 index 0000000000..e1d97d5805 --- /dev/null +++ b/3/3UQ.cif @@ -0,0 +1,344 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +3UQ 3UQ "[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+)" NON-POLYMER 28 15 . + +data_comp_3UQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +3UQ RU RU RU RU 1.00 -0.615 0.612 -0.584 +3UQ CC1 CC1 C CR15 0 1.077 0.892 -1.928 +3UQ CC2 CC2 C CR15 0 0.032 0.256 -2.633 +3UQ CC3 CC3 C CR15 0 -1.080 1.128 -2.648 +3UQ CC4 CC4 C CR15 -1 0.612 2.158 -1.507 +3UQ CC5 CC5 C CR15 0 -0.721 2.304 -1.952 +3UQ CA1 CA1 C CR16 0 -1.086 1.222 1.483 +3UQ CA2 CA2 C CR16 0 -2.246 0.822 0.882 +3UQ CA3 CA3 C CR16 0 -2.338 -0.450 0.286 +3UQ CA4 CA4 C CR16 0 -1.268 -1.299 0.302 +3UQ CA5 CA5 C CR66 0 -0.044 -0.917 0.919 +3UQ CA6 CA6 C CR66 0 0.048 0.366 1.519 +3UQ CA7 CA7 C CR16 0 1.271 0.744 2.134 +3UQ CA8 CA8 C CR16 0 2.335 -0.102 2.149 +3UQ CA9 CA9 C CR16 0 2.244 -1.371 1.556 +3UQ CA0 CA0 C CR16 0 1.091 -1.770 0.957 +3UQ HC1 HC1 H H 0 1.933 0.536 -1.767 +3UQ HC2 HC2 H H 0 0.069 -0.599 -3.025 +3UQ HC3 HC3 H H 0 -1.912 0.957 -3.051 +3UQ HC4 HC4 H H 0 1.104 2.792 -1.017 +3UQ HC5 HC5 H H 0 -1.272 3.053 -1.810 +3UQ HA1 HA1 H H 0 -1.036 2.077 1.879 +3UQ HA2 HA2 H H 0 -2.991 1.402 0.866 +3UQ HA3 HA3 H H 0 -3.144 -0.718 -0.127 +3UQ HA4 HA4 H H 0 -1.340 -2.150 -0.100 +3UQ HA7 HA7 H H 0 1.345 1.595 2.537 +3UQ HA8 HA8 H H 0 3.141 0.165 2.562 +3UQ HA9 HA9 H H 0 2.989 -1.950 1.572 +3UQ HA0 HA0 H H 0 1.042 -2.626 0.561 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +3UQ CC1 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CC2 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CC3 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CC4 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CC5 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +3UQ CA1 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3UQ CA2 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UQ CA3 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UQ CA4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3UQ CA5 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +3UQ CA6 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{2|C<3>,4|H<1>} +3UQ CA7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3UQ CA8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UQ CA9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +3UQ CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +3UQ HC1 H(C[5a]C[5a]2) +3UQ HC2 H(C[5a]C[5a]2) +3UQ HC3 H(C[5a]C[5a]2) +3UQ HC4 H(C[5a]C[5a]2) +3UQ HC5 H(C[5a]C[5a]2) +3UQ HA1 H(C[6a]C[6a,6a]C[6a]) +3UQ HA2 H(C[6a]C[6a]2) +3UQ HA3 H(C[6a]C[6a]2) +3UQ HA4 H(C[6a]C[6a,6a]C[6a]) +3UQ HA7 H(C[6a]C[6a,6a]C[6a]) +3UQ HA8 H(C[6a]C[6a]2) +3UQ HA9 H(C[6a]C[6a]2) +3UQ HA0 H(C[6a]C[6a,6a]C[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +3UQ CC1 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CC2 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CC3 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CC4 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CC5 RU SINGLE n 2.18 0.02 2.18 0.02 +3UQ CA1 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA2 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA3 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA4 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA5 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CA6 RU SINGLE n 2.22 0.03 2.22 0.03 +3UQ CC1 CC2 DOUBLE y 1.411 0.0182 1.411 0.0182 +3UQ CC2 CC3 SINGLE y 1.411 0.0182 1.411 0.0182 +3UQ CC3 CC5 DOUBLE y 1.411 0.0182 1.411 0.0182 +3UQ CC4 CC5 SINGLE y 1.411 0.0182 1.411 0.0182 +3UQ CC1 CC4 SINGLE y 1.411 0.0182 1.411 0.0182 +3UQ CA1 CA2 DOUBLE y 1.359 0.0134 1.359 0.0134 +3UQ CA2 CA3 SINGLE y 1.402 0.0144 1.402 0.0144 +3UQ CA3 CA4 DOUBLE y 1.359 0.0134 1.359 0.0134 +3UQ CA4 CA5 SINGLE y 1.421 0.0179 1.421 0.0179 +3UQ CA5 CA6 DOUBLE y 1.422 0.0200 1.422 0.0200 +3UQ CA1 CA6 SINGLE y 1.421 0.0179 1.421 0.0179 +3UQ CA6 CA7 SINGLE y 1.421 0.0179 1.421 0.0179 +3UQ CA7 CA8 DOUBLE y 1.359 0.0134 1.359 0.0134 +3UQ CA8 CA9 SINGLE y 1.402 0.0144 1.402 0.0144 +3UQ CA9 CA0 DOUBLE y 1.359 0.0134 1.359 0.0134 +3UQ CA5 CA0 SINGLE y 1.421 0.0179 1.421 0.0179 +3UQ CC1 HC1 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CC2 HC2 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CC3 HC3 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CC4 HC4 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CC5 HC5 SINGLE n 1.085 0.0150 0.941 0.0156 +3UQ CA1 HA1 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA2 HA2 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA3 HA3 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA4 HA4 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA7 HA7 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA8 HA8 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA9 HA9 SINGLE n 1.085 0.0150 0.944 0.0200 +3UQ CA0 HA0 SINGLE n 1.085 0.0150 0.944 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +3UQ CC2 CC1 CC4 108.000 1.50 +3UQ CC2 CC1 HC1 126.000 2.30 +3UQ CC4 CC1 HC1 126.000 2.30 +3UQ CC1 CC2 CC3 108.000 1.50 +3UQ CC1 CC2 HC2 126.000 2.30 +3UQ CC3 CC2 HC2 126.000 2.30 +3UQ CC2 CC3 CC5 108.000 1.50 +3UQ CC2 CC3 HC3 126.000 2.30 +3UQ CC5 CC3 HC3 126.000 2.30 +3UQ CC5 CC4 CC1 108.000 1.50 +3UQ CC5 CC4 HC4 126.000 2.30 +3UQ CC1 CC4 HC4 126.000 2.30 +3UQ CC3 CC5 CC4 108.000 1.50 +3UQ CC3 CC5 HC5 126.000 2.30 +3UQ CC4 CC5 HC5 126.000 2.30 +3UQ CA2 CA1 CA6 120.878 1.50 +3UQ CA2 CA1 HA1 119.679 1.50 +3UQ CA6 CA1 HA1 119.443 1.50 +3UQ CA1 CA2 CA3 120.306 1.50 +3UQ CA1 CA2 HA2 119.862 1.50 +3UQ CA3 CA2 HA2 119.832 1.50 +3UQ CA2 CA3 CA4 120.306 1.50 +3UQ CA2 CA3 HA3 119.832 1.50 +3UQ CA4 CA3 HA3 119.862 1.50 +3UQ CA3 CA4 CA5 120.878 1.50 +3UQ CA3 CA4 HA4 119.679 1.50 +3UQ CA5 CA4 HA4 119.443 1.50 +3UQ CA4 CA5 CA6 118.817 1.50 +3UQ CA4 CA5 CA0 122.367 1.51 +3UQ CA6 CA5 CA0 118.817 1.50 +3UQ CA5 CA6 CA1 118.817 1.50 +3UQ CA5 CA6 CA7 118.817 1.50 +3UQ CA1 CA6 CA7 122.367 1.51 +3UQ CA6 CA7 CA8 120.878 1.50 +3UQ CA6 CA7 HA7 119.443 1.50 +3UQ CA8 CA7 HA7 119.679 1.50 +3UQ CA7 CA8 CA9 120.306 1.50 +3UQ CA7 CA8 HA8 119.862 1.50 +3UQ CA9 CA8 HA8 119.832 1.50 +3UQ CA8 CA9 CA0 120.306 1.50 +3UQ CA8 CA9 HA9 119.832 1.50 +3UQ CA0 CA9 HA9 119.862 1.50 +3UQ CA9 CA0 CA5 120.878 1.50 +3UQ CA9 CA0 HA0 119.679 1.50 +3UQ CA5 CA0 HA0 119.443 1.50 +3UQ CC1 RU CC2 38.12 1.65 +3UQ CC1 RU CC3 63.76 1.88 +3UQ CC1 RU CC4 38.13 1.82 +3UQ CC1 RU CC5 63.77 2.02 +3UQ CC1 RU CA1 136.54 13.13 +3UQ CC1 RU CA2 162.87 10.29 +3UQ CC1 RU CA3 155.04 15.17 +3UQ CC1 RU CA4 125.89 11.23 +3UQ CC1 RU CA5 110.0 4.15 +3UQ CC1 RU CA6 114.22 7.2 +3UQ CC2 RU CC3 38.12 1.53 +3UQ CC2 RU CC4 63.78 2.11 +3UQ CC2 RU CC5 63.76 1.88 +3UQ CC2 RU CA1 164.14 7.46 +3UQ CC2 RU CA2 148.4 14.16 +3UQ CC2 RU CA3 121.31 10.01 +3UQ CC2 RU CA4 109.1 3.05 +3UQ CC2 RU CA5 117.41 8.68 +3UQ CC2 RU CA6 142.37 13.8 +3UQ CC3 RU CC4 63.78 2.11 +3UQ CC3 RU CC5 38.12 1.65 +3UQ CC3 RU CA1 142.37 13.8 +3UQ CC3 RU CA2 117.41 8.68 +3UQ CC3 RU CA3 109.1 3.05 +3UQ CC3 RU CA4 121.31 10.01 +3UQ CC3 RU CA5 148.4 14.16 +3UQ CC3 RU CA6 164.14 7.46 +3UQ CC4 RU CC5 38.13 1.82 +3UQ CC4 RU CA1 111.73 5.67 +3UQ CC4 RU CA2 130.99 12.28 +3UQ CC4 RU CA3 160.29 13.92 +3UQ CC4 RU CA4 160.29 13.92 +3UQ CC4 RU CA5 130.99 12.28 +3UQ CC4 RU CA6 111.73 5.67 +3UQ CC5 RU CA1 114.22 7.2 +3UQ CC5 RU CA2 110.0 4.15 +3UQ CC5 RU CA3 125.89 11.23 +3UQ CC5 RU CA4 155.04 15.17 +3UQ CC5 RU CA5 162.87 10.29 +3UQ CC5 RU CA6 136.54 13.13 +3UQ CA1 RU CA2 37.13 1.21 +3UQ CA1 RU CA3 66.92 1.43 +3UQ CA1 RU CA4 79.07 1.22 +3UQ CA1 RU CA5 66.92 1.25 +3UQ CA1 RU CA6 37.13 1.22 +3UQ CA2 RU CA3 37.14 1.45 +3UQ CA2 RU CA4 66.9 1.28 +3UQ CA2 RU CA5 79.08 1.18 +3UQ CA2 RU CA6 66.92 1.25 +3UQ CA3 RU CA4 37.11 1.23 +3UQ CA3 RU CA5 66.9 1.28 +3UQ CA3 RU CA6 79.07 1.22 +3UQ CA4 RU CA5 37.14 1.45 +3UQ CA4 RU CA6 66.92 1.43 +3UQ CA5 RU CA6 37.13 1.21 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +3UQ const_0 CC4 CC1 CC2 CC3 0.000 0.0 1 +3UQ const_1 CC2 CC1 CC4 CC5 0.000 0.0 1 +3UQ const_2 CA5 CA6 CA7 CA8 0.000 0.0 1 +3UQ const_3 CA6 CA7 CA8 CA9 0.000 0.0 1 +3UQ const_4 CA7 CA8 CA9 CA0 0.000 0.0 1 +3UQ const_5 CA5 CA0 CA9 CA8 0.000 0.0 1 +3UQ const_6 CC1 CC2 CC3 CC5 0.000 0.0 1 +3UQ const_7 CC2 CC3 CC5 CC4 0.000 0.0 1 +3UQ const_8 CC1 CC4 CC5 CC3 0.000 0.0 1 +3UQ const_9 CA2 CA1 CA6 CA5 0.000 0.0 1 +3UQ const_10 CA6 CA1 CA2 CA3 0.000 0.0 1 +3UQ const_11 CA1 CA2 CA3 CA4 0.000 0.0 1 +3UQ const_12 CA2 CA3 CA4 CA5 0.000 0.0 1 +3UQ const_13 CA3 CA4 CA5 CA6 0.000 0.0 1 +3UQ const_14 CA4 CA5 CA6 CA1 0.000 0.0 1 +3UQ const_15 CA9 CA0 CA5 CA4 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +3UQ plan-1 CC1 0.020 +3UQ plan-1 CC2 0.020 +3UQ plan-1 CC3 0.020 +3UQ plan-1 CC4 0.020 +3UQ plan-1 CC5 0.020 +3UQ plan-1 HC1 0.020 +3UQ plan-1 HC2 0.020 +3UQ plan-1 HC3 0.020 +3UQ plan-1 HC4 0.020 +3UQ plan-1 HC5 0.020 +3UQ plan-2 CA0 0.020 +3UQ plan-2 CA1 0.020 +3UQ plan-2 CA4 0.020 +3UQ plan-2 CA5 0.020 +3UQ plan-2 CA6 0.020 +3UQ plan-2 CA7 0.020 +3UQ plan-2 CA8 0.020 +3UQ plan-2 CA9 0.020 +3UQ plan-2 HA0 0.020 +3UQ plan-2 HA7 0.020 +3UQ plan-2 HA8 0.020 +3UQ plan-2 HA9 0.020 +3UQ plan-3 CA0 0.020 +3UQ plan-3 CA1 0.020 +3UQ plan-3 CA2 0.020 +3UQ plan-3 CA3 0.020 +3UQ plan-3 CA4 0.020 +3UQ plan-3 CA5 0.020 +3UQ plan-3 CA6 0.020 +3UQ plan-3 CA7 0.020 +3UQ plan-3 HA1 0.020 +3UQ plan-3 HA2 0.020 +3UQ plan-3 HA3 0.020 +3UQ plan-3 HA4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +3UQ ring-1 CC1 YES +3UQ ring-1 CC2 YES +3UQ ring-1 CC3 YES +3UQ ring-1 CC4 YES +3UQ ring-1 CC5 YES +3UQ ring-2 CA5 YES +3UQ ring-2 CA6 YES +3UQ ring-2 CA7 YES +3UQ ring-2 CA8 YES +3UQ ring-2 CA9 YES +3UQ ring-2 CA0 YES +3UQ ring-3 CA1 YES +3UQ ring-3 CA2 YES +3UQ ring-3 CA3 YES +3UQ ring-3 CA4 YES +3UQ ring-3 CA5 YES +3UQ ring-3 CA6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +3UQ acedrg 311 'dictionary generator' +3UQ 'acedrg_database' 12 'data source' +3UQ rdkit 2019.09.1 'Chemoinformatics tool' +3UQ servalcat 0.4.93 'optimization tool' +3UQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3WB.cif b/3/3WB.cif index b33d4cfc05..9c261542c7 100644 --- a/3/3WB.cif +++ b/3/3WB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 3WB 3WB . NON-POLYMER 78 52 . data_comp_3WB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,85 +20,85 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3WB RU RU RU RU 0.00 -6.181 21.597 2.023 -3WB C37 C37 C CR16 0 -9.688 22.838 -0.312 -3WB C38 C38 C CR16 0 -8.918 22.574 0.823 -3WB N11 N11 N NRD6 0 -9.248 22.609 -1.526 -3WB C35 C35 C CR66 0 -7.986 22.092 -1.656 -3WB C36 C36 C CR66 0 -7.197 21.821 -0.496 -3WB C29 C29 C CR66 0 -5.871 21.277 -0.664 -3WB N12 N12 N NRD6 0 -7.692 22.074 0.742 -3WB C34 C34 C CR16 0 -7.453 21.821 -2.953 -3WB C33 C33 C CR16 0 -6.217 21.314 -3.109 -3WB C32 C32 C CR66 0 -5.386 21.025 -1.984 -3WB N10 N10 N NRD6 0 -4.131 20.508 -2.170 -3WB C31 C31 C CR16 0 -3.411 20.261 -1.102 -3WB C30 C30 C CR16 0 -3.884 20.507 0.190 -3WB N9 N9 N NRD6 0 -5.091 21.006 0.414 -3WB N1 N1 N NRD6 0 -4.685 21.051 3.256 -3WB C12 C12 C CR16 0 -3.624 21.682 3.737 -3WB C11 C11 C CR16 0 -2.702 21.110 4.622 -3WB C9 C9 C CR16 0 -2.893 19.817 5.025 -3WB N8 N8 N NRD6 0 -5.465 23.497 1.849 -3WB C28 C28 C CR16 0 -4.620 24.151 1.064 -3WB C27 C27 C CR16 0 -4.255 25.477 1.308 -3WB N7 N7 N NRD6 0 -4.727 26.157 2.326 -3WB C26 C26 C CR66 0 -5.979 24.164 2.914 -3WB C25 C25 C CR66 0 -5.605 25.520 3.163 -3WB C24 C24 C CR16 0 -6.152 26.209 4.288 -3WB C23 C23 C CR16 0 -7.016 25.606 5.125 -3WB C22 C22 C CR66 0 -7.422 24.252 4.922 -3WB N6 N6 N NRD6 0 -8.303 23.661 5.789 -3WB C21 C21 C CR16 0 -8.642 22.415 5.557 -3WB C20 C20 C CR16 0 -8.137 21.696 4.471 -3WB C19 C19 C CR66 0 -6.905 23.517 3.812 -3WB N5 N5 N NRD6 0 -7.283 22.229 3.608 -3WB N2 N2 N NRD6 0 -6.871 19.725 2.268 -3WB C1 C1 C CR66 0 -6.053 19.059 3.119 -3WB C10 C10 C CR66 0 -4.882 19.769 3.648 -3WB C8 C8 C CR66 0 -3.999 19.105 4.543 -3WB C2 C2 C CR16 0 -7.925 19.075 1.797 -3WB C3 C3 C CR16 0 -8.244 17.751 2.123 -3WB C4 C4 C CR16 0 -7.424 17.070 2.981 -3WB C5 C5 C CR66 0 -6.297 17.712 3.507 -3WB C6 C6 C CR66 0 -5.387 17.032 4.427 -3WB C7 C7 C CR66 0 -4.249 17.721 4.941 -3WB N4 N4 N NRD6 0 -3.400 17.134 5.781 -3WB N3 N3 N NRD6 0 -5.644 15.774 4.768 -3WB C15 C15 C CR66 0 -4.791 15.164 5.619 -3WB C13 C13 C CR66 0 -3.655 15.851 6.132 -3WB C16 C16 C CR6 0 -5.040 13.809 6.006 -3WB C17 C17 C CR16 0 -4.157 13.204 6.876 -3WB C18 C18 C CR6 0 -3.026 13.863 7.394 -3WB C14 C14 C CR16 0 -2.791 15.173 7.020 -3WB C39 C39 C CH3 0 -2.099 13.148 8.344 -3WB C40 C40 C CH3 0 -6.238 13.077 5.466 -3WB H37 H37 H H 0 -10.562 23.197 -0.202 -3WB H38 H38 H H 0 -9.283 22.758 1.682 -3WB H34 H34 H H 0 -7.978 22.002 -3.715 -3WB H33 H33 H H 0 -5.891 21.145 -3.978 -3WB H31 H31 H H 0 -2.537 19.902 -1.212 -3WB H30 H30 H H 0 -3.322 20.311 0.931 -3WB H12 H12 H H 0 -3.483 22.572 3.467 -3WB H11 H11 H H 0 -1.966 21.608 4.932 -3WB H9 H9 H H 0 -2.283 19.415 5.620 -3WB H28 H28 H H 0 -4.250 23.702 0.312 -3WB H27 H27 H H 0 -3.645 25.904 0.717 -3WB H24 H24 H H 0 -5.902 27.104 4.447 -3WB H23 H23 H H 0 -7.361 26.086 5.860 -3WB H21 H21 H H 0 -9.253 21.989 6.148 -3WB H20 H20 H H 0 -8.414 20.795 4.345 -3WB H2 H2 H H 0 -8.496 19.533 1.206 -3WB H3 H3 H H 0 -9.007 17.340 1.757 -3WB H4 H4 H H 0 -7.622 16.178 3.211 -3WB H17 H17 H H 0 -4.313 12.315 7.134 -3WB H14 H14 H H 0 -2.033 15.629 7.363 -3WB H392 H392 H H 0 -1.195 13.494 8.247 -3WB H39 H39 H H 0 -2.097 12.195 8.149 -3WB H391 H391 H H 0 -2.399 13.287 9.258 -3WB H40 H40 H H 0 -6.205 12.143 5.728 -3WB H402 H402 H H 0 -6.245 13.130 4.498 -3WB H401 H401 H H 0 -7.049 13.479 5.815 +3WB RU RU RU RU 0.00 -6.140 21.586 2.108 +3WB C37 C37 C CR16 0 -9.644 22.852 -0.235 +3WB C38 C38 C CR16 0 -8.845 22.604 0.888 +3WB N11 N11 N NRD6 0 -9.241 22.588 -1.457 +3WB C35 C35 C CR66 0 -7.989 22.051 -1.610 +3WB C36 C36 C CR66 0 -7.179 21.801 -0.469 +3WB C29 C29 C CR66 0 -5.872 21.240 -0.643 +3WB N12 N12 N NRD6 1 -7.630 22.087 0.778 +3WB C34 C34 C CR16 0 -7.484 21.739 -2.910 +3WB C33 C33 C CR16 0 -6.256 21.211 -3.074 +3WB C32 C32 C CR66 0 -5.409 20.944 -1.954 +3WB N10 N10 N NRD6 0 -4.161 20.407 -2.135 +3WB C31 C31 C CR16 0 -3.434 20.186 -1.064 +3WB C30 C30 C CR16 0 -3.892 20.478 0.226 +3WB N9 N9 N NRD6 1 -5.092 20.997 0.439 +3WB N1 N1 N NRD6 1 -4.652 20.971 3.339 +3WB C12 C12 C CR16 0 -3.581 21.596 3.806 +3WB C11 C11 C CR16 0 -2.647 21.008 4.670 +3WB C9 C9 C CR16 0 -2.837 19.710 5.061 +3WB N8 N8 N NRD6 1 -5.422 23.514 1.987 +3WB C28 C28 C CR16 0 -4.570 24.147 1.192 +3WB C27 C27 C CR16 0 -4.316 25.516 1.328 +3WB N7 N7 N NRD6 0 -4.902 26.253 2.244 +3WB C26 C26 C CR66 0 -6.045 24.242 2.946 +3WB C25 C25 C CR66 0 -5.789 25.633 3.085 +3WB C24 C24 C CR16 0 -6.463 26.372 4.106 +3WB C23 C23 C CR16 0 -7.337 25.775 4.939 +3WB C22 C22 C CR66 0 -7.624 24.379 4.834 +3WB N6 N6 N NRD6 0 -8.515 23.783 5.688 +3WB C21 C21 C CR16 0 -8.734 22.496 5.537 +3WB C20 C20 C CR16 0 -8.094 21.738 4.551 +3WB C19 C19 C CR66 0 -6.975 23.606 3.833 +3WB N5 N5 N NRD6 1 -7.227 22.280 3.708 +3WB N2 N2 N NRD6 1 -6.834 19.702 2.374 +3WB C1 C1 C CR66 0 -6.024 19.002 3.201 +3WB C10 C10 C CR66 0 -4.843 19.687 3.721 +3WB C8 C8 C CR66 0 -3.954 19.009 4.591 +3WB C2 C2 C CR16 0 -7.907 19.084 1.901 +3WB C3 C3 C CR16 0 -8.244 17.759 2.206 +3WB C4 C4 C CR16 0 -7.426 17.046 3.041 +3WB C5 C5 C CR66 0 -6.281 17.658 3.566 +3WB C6 C6 C CR66 0 -5.368 16.952 4.464 +3WB C7 C7 C CR66 0 -4.214 17.621 4.972 +3WB N4 N4 N NRD6 0 -3.359 17.012 5.790 +3WB N3 N3 N NRD6 0 -5.634 15.692 4.789 +3WB C15 C15 C CR66 0 -4.775 15.060 5.618 +3WB C13 C13 C CR66 0 -3.625 15.726 6.125 +3WB C16 C16 C CR6 0 -5.034 13.702 5.988 +3WB C17 C17 C CR16 0 -4.146 13.074 6.837 +3WB C18 C18 C CR6 0 -3.000 13.713 7.348 +3WB C14 C14 C CR16 0 -2.755 15.025 6.991 +3WB C39 C39 C CH3 0 -2.067 12.972 8.273 +3WB C40 C40 C CH3 0 -6.249 12.992 5.456 +3WB H37 H37 H H 0 -10.510 23.224 -0.110 +3WB H38 H38 H H 0 -9.182 22.813 1.752 +3WB H34 H34 H H 0 -8.022 21.905 -3.666 +3WB H33 H33 H H 0 -5.948 21.015 -3.943 +3WB H31 H31 H H 0 -2.565 19.814 -1.170 +3WB H30 H30 H H 0 -3.326 20.299 0.970 +3WB H12 H12 H H 0 -3.442 22.489 3.544 +3WB H11 H11 H H 0 -1.904 21.499 4.973 +3WB H9 H9 H H 0 -2.219 19.299 5.641 +3WB H28 H28 H H 0 -4.121 23.657 0.512 +3WB H27 H27 H H 0 -3.698 25.930 0.735 +3WB H24 H24 H H 0 -6.292 27.295 4.198 +3WB H23 H23 H H 0 -7.767 26.286 5.604 +3WB H21 H21 H H 0 -9.350 22.066 6.121 +3WB H20 H20 H H 0 -8.287 20.809 4.483 +3WB H2 H2 H H 0 -8.475 19.565 1.326 +3WB H3 H3 H H 0 -9.018 17.368 1.841 +3WB H4 H4 H H 0 -7.638 16.153 3.257 +3WB H17 H17 H H 0 -4.308 12.183 7.084 +3WB H14 H14 H H 0 -1.987 15.467 7.329 +3WB H392 H392 H H 0 -1.160 13.305 8.164 +3WB H39 H39 H H 0 -2.084 12.022 8.068 +3WB H391 H391 H H 0 -2.349 13.106 9.194 +3WB H40 H40 H H 0 -6.223 12.053 5.703 +3WB H402 H402 H H 0 -6.270 13.060 4.489 +3WB H401 H401 H H 0 -7.050 13.397 5.823 loop_ _chem_comp_acedrg.comp_id @@ -194,12 +193,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3WB N9 RU SING n 2.07 0.06 2.07 0.06 -3WB N12 RU SING n 2.07 0.06 2.07 0.06 -3WB N8 RU SING n 2.07 0.06 2.07 0.06 -3WB RU N2 SING n 2.07 0.06 2.07 0.06 -3WB RU N1 SING n 2.07 0.06 2.07 0.06 -3WB RU N5 SING n 2.07 0.06 2.07 0.06 +3WB N9 RU SINGLE n 2.07 0.06 2.07 0.06 +3WB N12 RU SINGLE n 2.07 0.06 2.07 0.06 +3WB N8 RU SINGLE n 2.07 0.06 2.07 0.06 +3WB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +3WB RU N1 SINGLE n 2.07 0.06 2.07 0.06 +3WB RU N5 SINGLE n 2.07 0.06 2.07 0.06 3WB C34 C33 SINGLE y 1.343 0.0100 1.343 0.0100 3WB C33 C32 DOUBLE y 1.427 0.0100 1.427 0.0100 3WB C35 C34 DOUBLE y 1.427 0.0100 1.427 0.0100 @@ -294,159 +293,171 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3WB N11 C37 C38 122.209 1.50 -3WB N11 C37 H37 118.759 1.50 -3WB C38 C37 H37 119.032 2.52 -3WB C37 C38 N12 122.153 1.50 -3WB C37 C38 H38 118.996 2.52 -3WB N12 C38 H38 118.851 3.00 -3WB C35 N11 C37 117.496 1.50 -3WB C34 C35 N11 120.160 1.50 -3WB C34 C35 C36 119.625 1.50 -3WB N11 C35 C36 120.215 1.50 -3WB C35 C36 C29 119.877 1.50 -3WB C35 C36 N12 120.215 1.50 -3WB C29 C36 N12 119.908 1.50 -3WB C32 C29 C36 119.877 1.50 -3WB C32 C29 N9 120.215 1.50 -3WB C36 C29 N9 119.908 1.50 -3WB C36 N12 C38 117.711 1.50 -3WB C33 C34 C35 120.498 1.50 -3WB C33 C34 H34 119.806 1.50 -3WB C35 C34 H34 119.696 1.50 -3WB C34 C33 C32 120.498 1.50 -3WB C34 C33 H33 119.806 1.50 -3WB C32 C33 H33 119.696 1.50 -3WB C33 C32 N10 120.160 1.50 -3WB C33 C32 C29 119.625 1.50 -3WB N10 C32 C29 120.215 1.50 -3WB C32 N10 C31 117.496 1.50 -3WB N10 C31 C30 122.209 1.50 -3WB N10 C31 H31 118.759 1.50 -3WB C30 C31 H31 119.032 2.52 -3WB C31 C30 N9 122.153 1.50 -3WB C31 C30 H30 118.996 2.52 -3WB N9 C30 H30 118.851 3.00 -3WB C29 N9 C30 117.711 1.50 -3WB C10 N1 C12 117.185 1.50 -3WB N1 C12 C11 124.071 1.50 -3WB N1 C12 H12 117.760 1.50 -3WB C11 C12 H12 118.169 1.50 -3WB C12 C11 C9 118.678 1.50 -3WB C12 C11 H11 120.472 1.50 -3WB C9 C11 H11 120.851 1.50 -3WB C11 C9 C8 119.240 1.50 -3WB C11 C9 H9 120.391 1.50 -3WB C8 C9 H9 120.369 1.50 -3WB C28 N8 C26 117.711 1.50 -3WB C27 C28 N8 122.153 1.50 -3WB C27 C28 H28 118.996 2.52 -3WB N8 C28 H28 118.851 3.00 -3WB C28 C27 N7 122.209 1.50 -3WB C28 C27 H27 119.032 2.52 -3WB N7 C27 H27 118.759 1.50 -3WB C27 N7 C25 117.496 1.50 -3WB N8 C26 C25 120.215 1.50 -3WB N8 C26 C19 119.908 1.50 -3WB C25 C26 C19 119.877 1.50 -3WB N7 C25 C26 120.215 1.50 -3WB N7 C25 C24 120.160 1.50 -3WB C26 C25 C24 119.625 1.50 -3WB C25 C24 C23 120.498 1.50 -3WB C25 C24 H24 119.696 1.50 -3WB C23 C24 H24 119.806 1.50 -3WB C24 C23 C22 120.498 1.50 -3WB C24 C23 H23 119.806 1.50 -3WB C22 C23 H23 119.696 1.50 -3WB C19 C22 C23 119.625 1.50 -3WB C19 C22 N6 120.215 1.50 -3WB C23 C22 N6 120.160 1.50 -3WB C22 N6 C21 117.496 1.50 -3WB C20 C21 N6 122.209 1.50 -3WB C20 C21 H21 119.032 2.52 -3WB N6 C21 H21 118.759 1.50 -3WB N5 C20 C21 122.153 1.50 -3WB N5 C20 H20 118.851 3.00 -3WB C21 C20 H20 118.996 2.52 -3WB C26 C19 N5 119.908 1.50 -3WB C26 C19 C22 119.877 1.50 -3WB N5 C19 C22 120.215 1.50 -3WB C19 N5 C20 117.711 1.50 -3WB C2 N2 C1 117.185 1.50 -3WB N2 C1 C5 122.586 1.50 -3WB N2 C1 C10 117.460 1.50 -3WB C5 C1 C10 119.954 1.50 -3WB C1 C10 N1 117.460 1.50 -3WB C1 C10 C8 119.954 1.50 -3WB N1 C10 C8 122.586 1.50 -3WB C10 C8 C9 118.239 1.50 -3WB C10 C8 C7 120.424 1.50 -3WB C9 C8 C7 121.337 1.50 -3WB C3 C2 N2 124.071 1.50 -3WB C3 C2 H2 118.169 1.50 -3WB N2 C2 H2 117.760 1.50 -3WB C2 C3 C4 118.678 1.50 -3WB C2 C3 H3 120.472 1.50 -3WB C4 C3 H3 120.851 1.50 -3WB C3 C4 C5 119.240 1.50 -3WB C3 C4 H4 120.391 1.50 -3WB C5 C4 H4 120.369 1.50 -3WB C4 C5 C1 118.239 1.50 -3WB C4 C5 C6 121.337 1.50 -3WB C1 C5 C6 120.424 1.50 -3WB C5 C6 N3 118.670 1.50 -3WB C5 C6 C7 119.623 1.50 -3WB N3 C6 C7 121.707 1.50 -3WB C6 C7 C8 119.623 1.50 -3WB C6 C7 N4 121.707 1.50 -3WB C8 C7 N4 118.670 1.50 -3WB C7 N4 C13 116.692 1.50 -3WB C6 N3 C15 117.968 1.50 -3WB N3 C15 C16 118.353 1.50 -3WB N3 C15 C13 120.962 1.50 -3WB C16 C15 C13 120.685 3.00 -3WB C15 C13 N4 120.962 1.50 -3WB C15 C13 C14 118.977 1.50 -3WB N4 C13 C14 120.061 1.50 -3WB C40 C16 C15 119.930 2.46 -3WB C40 C16 C17 121.080 1.50 -3WB C15 C16 C17 118.990 1.50 -3WB C16 C17 C18 122.290 1.50 -3WB C16 C17 H17 119.014 1.50 -3WB C18 C17 H17 118.696 1.50 -3WB C17 C18 C14 118.233 1.50 -3WB C17 C18 C39 120.479 1.50 -3WB C14 C18 C39 121.289 1.50 -3WB C13 C14 C18 120.825 1.50 -3WB C13 C14 H14 119.335 1.63 -3WB C18 C14 H14 119.839 1.50 -3WB C18 C39 H392 109.599 1.50 -3WB C18 C39 H39 109.599 1.50 -3WB C18 C39 H391 109.599 1.50 -3WB H392 C39 H39 109.334 1.91 -3WB H392 C39 H391 109.334 1.91 -3WB H39 C39 H391 109.334 1.91 -3WB C16 C40 H40 109.588 1.50 -3WB C16 C40 H402 109.588 1.50 -3WB C16 C40 H401 109.588 1.50 -3WB H40 C40 H402 109.207 2.17 -3WB H40 C40 H401 109.207 2.17 -3WB H402 C40 H401 109.207 2.17 -3WB N2 RU N9 90.003 2.689 -3WB N2 RU N1 90.003 2.689 -3WB N2 RU N12 90.003 2.689 -3WB N2 RU N8 180.0 3.121 -3WB N2 RU N5 90.003 2.689 -3WB N9 RU N1 90.003 2.689 -3WB N9 RU N12 90.003 2.689 -3WB N9 RU N8 90.003 2.689 -3WB N9 RU N5 180.0 3.121 -3WB N1 RU N12 180.0 3.121 -3WB N1 RU N8 90.003 2.689 -3WB N1 RU N5 90.003 2.689 -3WB N12 RU N8 90.003 2.689 -3WB N12 RU N5 90.003 2.689 -3WB N8 RU N5 90.003 2.689 +3WB RU N9 C29 121.1445 5.0 +3WB RU N9 C30 121.1445 5.0 +3WB RU N12 C36 121.1445 5.0 +3WB RU N12 C38 121.1445 5.0 +3WB RU N8 C28 121.1445 5.0 +3WB RU N8 C26 121.1445 5.0 +3WB RU N2 C2 121.4075 5.0 +3WB RU N2 C1 121.4075 5.0 +3WB RU N1 C10 121.4075 5.0 +3WB RU N1 C12 121.4075 5.0 +3WB RU N5 C19 121.1445 5.0 +3WB RU N5 C20 121.1445 5.0 +3WB N11 C37 C38 122.209 1.50 +3WB N11 C37 H37 118.759 1.50 +3WB C38 C37 H37 119.032 2.52 +3WB C37 C38 N12 122.153 1.50 +3WB C37 C38 H38 118.996 2.52 +3WB N12 C38 H38 118.851 3.00 +3WB C35 N11 C37 117.496 1.50 +3WB C34 C35 N11 120.160 1.50 +3WB C34 C35 C36 119.625 1.50 +3WB N11 C35 C36 120.215 1.50 +3WB C35 C36 C29 119.877 1.50 +3WB C35 C36 N12 120.215 1.50 +3WB C29 C36 N12 119.908 1.50 +3WB C32 C29 C36 119.877 1.50 +3WB C32 C29 N9 120.215 1.50 +3WB C36 C29 N9 119.908 1.50 +3WB C36 N12 C38 117.711 1.50 +3WB C33 C34 C35 120.498 1.50 +3WB C33 C34 H34 119.806 1.50 +3WB C35 C34 H34 119.696 1.50 +3WB C34 C33 C32 120.498 1.50 +3WB C34 C33 H33 119.806 1.50 +3WB C32 C33 H33 119.696 1.50 +3WB C33 C32 N10 120.160 1.50 +3WB C33 C32 C29 119.625 1.50 +3WB N10 C32 C29 120.215 1.50 +3WB C32 N10 C31 117.496 1.50 +3WB N10 C31 C30 122.209 1.50 +3WB N10 C31 H31 118.759 1.50 +3WB C30 C31 H31 119.032 2.52 +3WB C31 C30 N9 122.153 1.50 +3WB C31 C30 H30 118.996 2.52 +3WB N9 C30 H30 118.851 3.00 +3WB C29 N9 C30 117.711 1.50 +3WB C10 N1 C12 117.185 1.50 +3WB N1 C12 C11 124.071 1.50 +3WB N1 C12 H12 117.760 1.50 +3WB C11 C12 H12 118.169 1.50 +3WB C12 C11 C9 118.678 1.50 +3WB C12 C11 H11 120.472 1.50 +3WB C9 C11 H11 120.851 1.50 +3WB C11 C9 C8 119.240 1.50 +3WB C11 C9 H9 120.391 1.50 +3WB C8 C9 H9 120.369 1.50 +3WB C28 N8 C26 117.711 1.50 +3WB C27 C28 N8 122.153 1.50 +3WB C27 C28 H28 118.996 2.52 +3WB N8 C28 H28 118.851 3.00 +3WB C28 C27 N7 122.209 1.50 +3WB C28 C27 H27 119.032 2.52 +3WB N7 C27 H27 118.759 1.50 +3WB C27 N7 C25 117.496 1.50 +3WB N8 C26 C25 120.215 1.50 +3WB N8 C26 C19 119.908 1.50 +3WB C25 C26 C19 119.877 1.50 +3WB N7 C25 C26 120.215 1.50 +3WB N7 C25 C24 120.160 1.50 +3WB C26 C25 C24 119.625 1.50 +3WB C25 C24 C23 120.498 1.50 +3WB C25 C24 H24 119.696 1.50 +3WB C23 C24 H24 119.806 1.50 +3WB C24 C23 C22 120.498 1.50 +3WB C24 C23 H23 119.806 1.50 +3WB C22 C23 H23 119.696 1.50 +3WB C19 C22 C23 119.625 1.50 +3WB C19 C22 N6 120.215 1.50 +3WB C23 C22 N6 120.160 1.50 +3WB C22 N6 C21 117.496 1.50 +3WB C20 C21 N6 122.209 1.50 +3WB C20 C21 H21 119.032 2.52 +3WB N6 C21 H21 118.759 1.50 +3WB N5 C20 C21 122.153 1.50 +3WB N5 C20 H20 118.851 3.00 +3WB C21 C20 H20 118.996 2.52 +3WB C26 C19 N5 119.908 1.50 +3WB C26 C19 C22 119.877 1.50 +3WB N5 C19 C22 120.215 1.50 +3WB C19 N5 C20 117.711 1.50 +3WB C2 N2 C1 117.185 1.50 +3WB N2 C1 C5 122.586 1.50 +3WB N2 C1 C10 117.460 1.50 +3WB C5 C1 C10 119.954 1.50 +3WB C1 C10 N1 117.460 1.50 +3WB C1 C10 C8 119.954 1.50 +3WB N1 C10 C8 122.586 1.50 +3WB C10 C8 C9 118.239 1.50 +3WB C10 C8 C7 120.424 1.50 +3WB C9 C8 C7 121.337 1.50 +3WB C3 C2 N2 124.071 1.50 +3WB C3 C2 H2 118.169 1.50 +3WB N2 C2 H2 117.760 1.50 +3WB C2 C3 C4 118.678 1.50 +3WB C2 C3 H3 120.472 1.50 +3WB C4 C3 H3 120.851 1.50 +3WB C3 C4 C5 119.240 1.50 +3WB C3 C4 H4 120.391 1.50 +3WB C5 C4 H4 120.369 1.50 +3WB C4 C5 C1 118.239 1.50 +3WB C4 C5 C6 121.337 1.50 +3WB C1 C5 C6 120.424 1.50 +3WB C5 C6 N3 118.670 1.50 +3WB C5 C6 C7 119.623 1.50 +3WB N3 C6 C7 121.707 1.50 +3WB C6 C7 C8 119.623 1.50 +3WB C6 C7 N4 121.707 1.50 +3WB C8 C7 N4 118.670 1.50 +3WB C7 N4 C13 116.692 1.50 +3WB C6 N3 C15 117.968 1.50 +3WB N3 C15 C16 118.353 1.50 +3WB N3 C15 C13 120.962 1.50 +3WB C16 C15 C13 120.685 3.00 +3WB C15 C13 N4 120.962 1.50 +3WB C15 C13 C14 118.977 1.50 +3WB N4 C13 C14 120.061 1.50 +3WB C40 C16 C15 119.930 2.46 +3WB C40 C16 C17 121.080 1.50 +3WB C15 C16 C17 118.990 1.50 +3WB C16 C17 C18 122.290 1.50 +3WB C16 C17 H17 119.014 1.50 +3WB C18 C17 H17 118.696 1.50 +3WB C17 C18 C14 118.233 1.50 +3WB C17 C18 C39 120.479 1.50 +3WB C14 C18 C39 121.289 1.50 +3WB C13 C14 C18 120.825 1.50 +3WB C13 C14 H14 119.335 1.63 +3WB C18 C14 H14 119.839 1.50 +3WB C18 C39 H392 109.599 1.50 +3WB C18 C39 H39 109.599 1.50 +3WB C18 C39 H391 109.599 1.50 +3WB H392 C39 H39 109.334 1.91 +3WB H392 C39 H391 109.334 1.91 +3WB H39 C39 H391 109.334 1.91 +3WB C16 C40 H40 109.588 1.50 +3WB C16 C40 H402 109.588 1.50 +3WB C16 C40 H401 109.588 1.50 +3WB H40 C40 H402 109.207 2.17 +3WB H40 C40 H401 109.207 2.17 +3WB H402 C40 H401 109.207 2.17 +3WB N2 RU N9 90.0 2.69 +3WB N2 RU N1 90.0 2.69 +3WB N2 RU N12 90.0 2.69 +3WB N2 RU N8 180.0 3.12 +3WB N2 RU N5 90.0 2.69 +3WB N9 RU N1 90.0 2.69 +3WB N9 RU N12 90.0 2.69 +3WB N9 RU N8 90.0 2.69 +3WB N9 RU N5 180.0 3.12 +3WB N1 RU N12 180.0 3.12 +3WB N1 RU N8 90.0 2.69 +3WB N1 RU N5 90.0 2.69 +3WB N12 RU N8 90.0 2.69 +3WB N12 RU N5 90.0 2.69 +3WB N8 RU N5 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -458,106 +469,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3WB const_165 N11 C37 C38 N12 0.000 0.0 1 -3WB const_168 H37 C37 C38 H38 0.000 0.0 1 -3WB const_151 C38 C37 N11 C35 0.000 0.0 1 -3WB const_127 C30 C31 N10 C32 0.000 0.0 1 -3WB const_129 N9 C30 C31 N10 0.000 0.0 1 -3WB const_132 H30 C30 C31 H31 0.000 0.0 1 -3WB const_133 C31 C30 N9 C29 0.000 0.0 1 -3WB const_181 C11 C12 N1 C10 0.000 0.0 1 -3WB const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 -3WB const_15 C9 C11 C12 N1 0.000 0.0 1 -3WB const_18 H11 C11 C12 H12 0.000 0.0 1 -3WB const_11 C12 C11 C9 C8 0.000 0.0 1 -3WB const_14 H11 C11 C9 H9 0.000 0.0 1 -3WB const_sp2_sp2_7 C10 C8 C9 C11 0.000 0.0 1 -3WB const_10 C7 C8 C9 H9 0.000 0.0 1 -3WB const_111 C27 C28 N8 C26 0.000 0.0 1 -3WB const_169 C25 C26 N8 C28 0.000 0.0 1 -3WB const_113 N7 C27 C28 N8 0.000 0.0 1 -3WB const_116 H27 C27 C28 H28 0.000 0.0 1 -3WB const_161 C37 C38 N12 C36 0.000 0.0 1 -3WB const_117 C28 C27 N7 C25 0.000 0.0 1 -3WB const_119 C26 C25 N7 C27 0.000 0.0 1 -3WB const_81 N7 C25 C26 N8 0.000 0.0 1 -3WB const_84 C24 C25 C26 C19 0.000 0.0 1 -3WB const_173 C22 C19 C26 C25 0.000 0.0 1 -3WB const_176 N5 C19 C26 N8 0.000 0.0 1 -3WB const_85 C23 C24 C25 C26 0.000 0.0 1 -3WB const_88 H24 C24 C25 N7 0.000 0.0 1 -3WB const_89 C22 C23 C24 C25 0.000 0.0 1 -3WB const_92 H23 C23 C24 H24 0.000 0.0 1 -3WB const_93 C19 C22 C23 C24 0.000 0.0 1 -3WB const_96 N6 C22 C23 H23 0.000 0.0 1 -3WB const_183 C19 C22 N6 C21 0.000 0.0 1 -3WB const_67 C26 C19 C22 C23 0.000 0.0 1 -3WB const_70 N5 C19 C22 N6 0.000 0.0 1 -3WB const_79 C20 C21 N6 C22 0.000 0.0 1 -3WB const_75 N5 C20 C21 N6 0.000 0.0 1 -3WB const_78 H20 C20 C21 H21 0.000 0.0 1 -3WB const_73 C21 C20 N5 C19 0.000 0.0 1 -3WB const_153 C36 C35 N11 C37 0.000 0.0 1 -3WB const_71 C22 C19 N5 C20 0.000 0.0 1 -3WB const_171 C5 C1 N2 C2 0.000 0.0 1 -3WB const_97 C3 C2 N2 C1 0.000 0.0 1 -3WB const_177 C5 C1 C10 C8 0.000 0.0 1 -3WB const_180 N2 C1 C10 N1 0.000 0.0 1 -3WB const_19 N2 C1 C5 C4 0.000 0.0 1 -3WB const_22 C10 C1 C5 C6 0.000 0.0 1 -3WB const_sp2_sp2_3 C1 C10 C8 C7 0.000 0.0 1 -3WB const_sp2_sp2_6 N1 C10 C8 C9 0.000 0.0 1 -3WB const_31 C6 C7 C8 C10 0.000 0.0 1 -3WB const_34 N4 C7 C8 C9 0.000 0.0 1 -3WB const_99 N2 C2 C3 C4 0.000 0.0 1 -3WB const_102 H2 C2 C3 H3 0.000 0.0 1 -3WB const_103 C2 C3 C4 C5 0.000 0.0 1 -3WB const_106 H3 C3 C4 H4 0.000 0.0 1 -3WB const_107 C3 C4 C5 C1 0.000 0.0 1 -3WB const_110 H4 C4 C5 C6 0.000 0.0 1 -3WB const_23 C1 C5 C6 C7 0.000 0.0 1 -3WB const_26 C4 C5 C6 N3 0.000 0.0 1 -3WB const_155 C34 C35 C36 C29 0.000 0.0 1 -3WB const_158 N11 C35 C36 N12 0.000 0.0 1 -3WB const_135 C33 C34 C35 C36 0.000 0.0 1 -3WB const_138 H34 C34 C35 N11 0.000 0.0 1 -3WB const_27 C5 C6 C7 C8 0.000 0.0 1 -3WB const_30 N3 C6 C7 N4 0.000 0.0 1 -3WB const_55 C7 C6 N3 C15 0.000 0.0 1 -3WB const_65 C6 C7 N4 C13 0.000 0.0 1 -3WB const_63 C15 C13 N4 C7 0.000 0.0 1 -3WB const_57 C13 C15 N3 C6 0.000 0.0 1 -3WB const_59 N4 C13 C15 N3 0.000 0.0 1 -3WB const_62 C14 C13 C15 C16 0.000 0.0 1 -3WB const_35 C13 C15 C16 C17 0.000 0.0 1 -3WB const_38 N3 C15 C16 C40 0.000 0.0 1 -3WB const_51 C15 C13 C14 C18 0.000 0.0 1 -3WB const_54 N4 C13 C14 H14 0.000 0.0 1 -3WB const_39 C15 C16 C17 C18 0.000 0.0 1 -3WB const_42 C40 C16 C17 H17 0.000 0.0 1 -3WB sp2_sp3_1 C15 C16 C40 H40 150.000 20.0 6 -3WB const_43 C16 C17 C18 C14 0.000 0.0 1 -3WB const_46 H17 C17 C18 C39 0.000 0.0 1 -3WB const_47 C13 C14 C18 C17 0.000 0.0 1 -3WB const_50 H14 C14 C18 C39 0.000 0.0 1 -3WB sp2_sp3_7 C17 C18 C39 H392 150.000 20.0 6 -3WB const_147 C32 C29 C36 C35 0.000 0.0 1 -3WB const_150 N9 C29 C36 N12 0.000 0.0 1 -3WB const_159 C35 C36 N12 C38 0.000 0.0 1 -3WB const_163 C32 C29 N9 C30 0.000 0.0 1 -3WB const_121 C36 C29 C32 C33 0.000 0.0 1 -3WB const_124 N9 C29 C32 N10 0.000 0.0 1 -3WB const_139 C32 C33 C34 C35 0.000 0.0 1 -3WB const_142 H33 C33 C34 H34 0.000 0.0 1 -3WB const_143 C29 C32 C33 C34 0.000 0.0 1 -3WB const_146 N10 C32 C33 H33 0.000 0.0 1 -3WB const_125 C29 C32 N10 C31 0.000 0.0 1 +3WB const_0 N11 C37 C38 N12 0.000 0.0 1 +3WB const_1 C38 C37 N11 C35 0.000 0.0 1 +3WB const_2 C30 C31 N10 C32 0.000 0.0 1 +3WB const_3 N9 C30 C31 N10 0.000 0.0 1 +3WB const_4 C31 C30 N9 C29 0.000 0.0 1 +3WB const_5 C11 C12 N1 C10 0.000 0.0 1 +3WB const_6 C1 C10 N1 C12 180.000 0.0 1 +3WB const_7 C9 C11 C12 N1 0.000 0.0 1 +3WB const_8 C12 C11 C9 C8 0.000 0.0 1 +3WB const_9 C10 C8 C9 C11 0.000 0.0 1 +3WB const_10 C27 C28 N8 C26 0.000 0.0 1 +3WB const_11 C25 C26 N8 C28 0.000 0.0 1 +3WB const_12 N7 C27 C28 N8 0.000 0.0 1 +3WB const_13 C37 C38 N12 C36 0.000 0.0 1 +3WB const_14 C28 C27 N7 C25 0.000 0.0 1 +3WB const_15 C26 C25 N7 C27 0.000 0.0 1 +3WB const_16 N7 C25 C26 N8 0.000 0.0 1 +3WB const_17 N5 C19 C26 N8 0.000 0.0 1 +3WB const_18 C23 C24 C25 N7 180.000 0.0 1 +3WB const_19 C22 C23 C24 C25 0.000 0.0 1 +3WB const_20 C19 C22 C23 C24 0.000 0.0 1 +3WB const_21 C19 C22 N6 C21 0.000 0.0 1 +3WB const_22 C26 C19 C22 C23 0.000 0.0 1 +3WB const_23 C20 C21 N6 C22 0.000 0.0 1 +3WB const_24 N5 C20 C21 N6 0.000 0.0 1 +3WB const_25 C21 C20 N5 C19 0.000 0.0 1 +3WB const_26 C34 C35 N11 C37 180.000 0.0 1 +3WB const_27 C26 C19 N5 C20 180.000 0.0 1 +3WB const_28 C5 C1 N2 C2 0.000 0.0 1 +3WB const_29 C3 C2 N2 C1 0.000 0.0 1 +3WB const_30 N2 C1 C10 N1 0.000 0.0 1 +3WB const_31 N2 C1 C5 C4 0.000 0.0 1 +3WB const_32 C1 C10 C8 C9 180.000 0.0 1 +3WB const_33 C6 C7 C8 C10 0.000 0.0 1 +3WB const_34 N2 C2 C3 C4 0.000 0.0 1 +3WB const_35 C2 C3 C4 C5 0.000 0.0 1 +3WB const_36 C3 C4 C5 C1 0.000 0.0 1 +3WB const_37 C4 C5 C6 N3 0.000 0.0 1 +3WB const_38 C34 C35 C36 C29 0.000 0.0 1 +3WB const_39 C33 C34 C35 N11 180.000 0.0 1 +3WB const_40 C5 C6 C7 C8 0.000 0.0 1 +3WB const_41 C5 C6 N3 C15 180.000 0.0 1 +3WB const_42 C6 C7 N4 C13 0.000 0.0 1 +3WB const_43 C15 C13 N4 C7 0.000 0.0 1 +3WB const_44 C16 C15 N3 C6 180.000 0.0 1 +3WB const_45 N4 C13 C15 N3 0.000 0.0 1 +3WB const_46 N3 C15 C16 C40 0.000 0.0 1 +3WB const_47 C15 C13 C14 C18 0.000 0.0 1 +3WB const_48 C40 C16 C17 C18 180.000 0.0 1 +3WB sp2_sp3_1 C15 C16 C40 H40 150.000 20.0 6 +3WB const_49 C16 C17 C18 C39 180.000 0.0 1 +3WB const_50 C13 C14 C18 C39 180.000 0.0 1 +3WB sp2_sp3_2 C17 C18 C39 H392 150.000 20.0 6 +3WB const_51 C32 C29 C36 C35 0.000 0.0 1 +3WB const_52 C35 C36 N12 C38 0.000 0.0 1 +3WB const_53 C32 C29 N9 C30 0.000 0.0 1 +3WB const_54 C36 C29 C32 C33 0.000 0.0 1 +3WB const_55 C32 C33 C34 C35 0.000 0.0 1 +3WB const_56 N10 C32 C33 C34 180.000 0.0 1 +3WB const_57 C33 C32 N10 C31 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +3WB plan-12 RU 0.060 +3WB plan-12 N9 0.060 +3WB plan-12 C29 0.060 +3WB plan-12 C30 0.060 +3WB plan-13 RU 0.060 +3WB plan-13 N12 0.060 +3WB plan-13 C36 0.060 +3WB plan-13 C38 0.060 +3WB plan-14 RU 0.060 +3WB plan-14 N8 0.060 +3WB plan-14 C28 0.060 +3WB plan-14 C26 0.060 +3WB plan-15 RU 0.060 +3WB plan-15 N2 0.060 +3WB plan-15 C2 0.060 +3WB plan-15 C1 0.060 +3WB plan-16 RU 0.060 +3WB plan-16 N1 0.060 +3WB plan-16 C10 0.060 +3WB plan-16 C12 0.060 +3WB plan-17 RU 0.060 +3WB plan-17 N5 0.060 +3WB plan-17 C19 0.060 +3WB plan-17 C20 0.060 3WB plan-1 C29 0.020 3WB plan-1 C34 0.020 3WB plan-1 C35 0.020 @@ -756,14 +757,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -3WB acedrg 289 "dictionary generator" -3WB acedrg_database 12 "data source" -3WB rdkit 2019.09.1 "Chemoinformatics tool" -3WB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3WB servalcat 0.4.62 'optimization tool' +3WB acedrg 311 'dictionary generator' +3WB 'acedrg_database' 12 'data source' +3WB rdkit 2019.09.1 'Chemoinformatics tool' +3WB servalcat 0.4.93 'optimization tool' +3WB metalCoord 0.1.63 'metal coordination analysis' diff --git a/3/3ZZ.cif b/3/3ZZ.cif index 7341662303..f51741e122 100644 --- a/3/3ZZ.cif +++ b/3/3ZZ.cif @@ -7,10 +7,9 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -3ZZ 3ZZ "PROTOPORPHYRIN IX CONTAINING INDIUM" NON-POLYMER 73 42 . +3ZZ 3ZZ "PROTOPORPHYRIN IX CONTAINING INDIUM" NON-POLYMER 72 42 . data_comp_3ZZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -3ZZ IN IN IN IN 3.00 -9.474 19.348 -2.098 -3ZZ CHA CHA C C1 0 -9.227 22.732 -1.901 -3ZZ C1A C1A C CR5 0 -9.902 22.244 -3.042 -3ZZ C2A C2A C CR5 0 -10.586 22.968 -4.000 -3ZZ CAA CAA C CH2 0 -10.739 24.468 -4.025 -3ZZ CBA CBA C CH2 0 -9.557 25.210 -4.643 -3ZZ CGA CGA C C 0 -9.476 25.153 -6.166 -3ZZ O1A O1A O O 0 -10.202 25.931 -6.820 -3ZZ O2A O2A O OC -1 -8.690 24.330 -6.681 -3ZZ C3A C3A C CR5 0 -11.082 22.077 -4.914 -3ZZ CMA CMA C CH3 0 -11.885 22.439 -6.137 -3ZZ C4A C4A C CR5 0 -10.706 20.816 -4.507 -3ZZ NA NA N NRD5 0 -9.989 20.927 -3.357 -3ZZ CHB CHB C C1 0 -10.960 19.572 -5.129 -3ZZ C1B C1B C CR5 0 -10.464 18.290 -4.819 -3ZZ C2B C2B C CR5 0 -10.226 17.223 -5.685 -3ZZ CMB CMB C CH3 0 -10.511 17.193 -7.162 -3ZZ C3B C3B C CR5 0 -9.669 16.162 -4.913 -3ZZ CAB CAB C C1 0 -9.284 14.783 -5.299 -3ZZ CBB CBB C C2 0 -8.830 14.260 -6.414 -3ZZ C4B C4B C CR5 0 -9.633 16.632 -3.604 -3ZZ NB NB N NRD5 -1 -10.058 17.956 -3.577 -3ZZ CHC CHC C C1 0 -9.146 16.000 -2.415 -3ZZ C1C C1C C CR5 0 -8.864 16.589 -1.173 -3ZZ C2C C2C C CR5 0 -8.208 15.935 -0.036 -3ZZ CMC CMC C CH3 0 -7.097 14.927 -0.160 -3ZZ C3C C3C C CR5 0 -8.777 16.515 1.030 -3ZZ CAC CAC C C1 0 -9.032 16.077 2.356 -3ZZ CBC CBC C C2 0 -8.805 14.909 2.908 -3ZZ C4C C4C C CH1 0 -9.191 17.906 0.576 -3ZZ NC NC N NRD5 -1 -9.130 17.827 -0.887 -3ZZ CHD CHD C C1 0 -8.231 18.989 1.058 -3ZZ C1D C1D C CR5 0 -8.169 20.365 0.515 -3ZZ C2D C2D C CR5 0 -7.469 21.449 0.965 -3ZZ CMD CMD C CH3 0 -6.545 21.488 2.154 -3ZZ C3D C3D C CR5 0 -7.755 22.495 0.127 -3ZZ CAD CAD C CH2 0 -7.215 23.899 0.214 -3ZZ CBD CBD C CH2 0 -8.154 24.894 0.892 -3ZZ CGD CGD C C 0 -8.369 24.667 2.386 -3ZZ O1D O1D O OC -1 -7.531 25.147 3.178 -3ZZ O2D O2D O O 0 -9.373 24.014 2.740 -3ZZ C4D C4D C CR5 0 -8.649 22.035 -0.821 -3ZZ ND ND N NRD5 -1 -8.886 20.729 -0.582 -3ZZ H1 H1 H H 0 -9.130 23.673 -1.864 -3ZZ H2 H2 H H 0 -10.862 24.792 -3.105 -3ZZ H3 H3 H H 0 -11.555 24.714 -4.512 -3ZZ H4 H4 H H 0 -9.602 26.156 -4.370 -3ZZ H5 H5 H H 0 -8.724 24.838 -4.273 -3ZZ H7 H7 H H 0 -12.574 23.080 -5.901 -3ZZ H8 H8 H H 0 -12.309 21.650 -6.508 -3ZZ H9 H9 H H 0 -11.300 22.831 -6.806 -3ZZ H10 H10 H H 0 -11.461 19.614 -5.930 -3ZZ H11 H11 H H 0 -9.781 16.757 -7.627 -3ZZ H12 H12 H H 0 -10.601 18.097 -7.504 -3ZZ H13 H13 H H 0 -11.334 16.705 -7.325 -3ZZ H14 H14 H H 0 -9.282 14.156 -4.593 -3ZZ H15 H15 H H 0 -8.626 13.340 -6.450 -3ZZ H16 H16 H H 0 -8.715 14.796 -7.180 -3ZZ H17 H17 H H 0 -8.949 15.073 -2.489 -3ZZ H18 H18 H H 0 -6.480 15.031 0.580 -3ZZ H19 H19 H H 0 -6.625 15.064 -0.995 -3ZZ H20 H20 H H 0 -7.468 14.032 -0.145 -3ZZ H21 H21 H H 0 -9.429 16.727 2.915 -3ZZ H22 H22 H H 0 -9.025 14.765 3.818 -3ZZ H23 H23 H H 0 -8.424 14.207 2.407 -3ZZ H H H H 0 -10.110 18.093 0.877 -3ZZ H24 H24 H H 0 -7.658 18.769 1.777 -3ZZ H25 H25 H H 0 -6.700 20.717 2.722 -3ZZ H26 H26 H H 0 -6.705 22.293 2.671 -3ZZ H27 H27 H H 0 -5.623 21.480 1.848 -3ZZ H28 H28 H H 0 -7.023 24.224 -0.693 -3ZZ H29 H29 H H 0 -6.358 23.898 0.694 -3ZZ H30 H30 H H 0 -9.029 24.857 0.442 -3ZZ H31 H31 H H 0 -7.795 25.802 0.764 +3ZZ IN IN IN IN 2.00 -9.169 19.389 -2.287 +3ZZ CHA CHA C C1 0 -9.164 22.788 -1.948 +3ZZ C1A C1A C CR5 0 -9.706 22.325 -3.160 +3ZZ C2A C2A C CR5 0 -10.221 23.084 -4.193 +3ZZ CAA CAA C CH2 0 -10.297 24.590 -4.225 +3ZZ CBA CBA C CH2 0 -8.990 25.292 -4.584 +3ZZ CGA CGA C C 0 -8.523 25.084 -6.022 +3ZZ O1A O1A O O 0 -9.060 25.771 -6.916 +3ZZ O2A O2A O OC -1 -7.627 24.240 -6.233 +3ZZ C3A C3A C CR5 0 -10.638 22.216 -5.167 +3ZZ CMA CMA C CH3 0 -11.259 22.610 -6.483 +3ZZ C4A C4A C CR5 0 -10.372 20.939 -4.720 +3ZZ NA NA N NRD5 1 -9.803 21.014 -3.488 +3ZZ CHB CHB C C1 0 -10.620 19.713 -5.370 +3ZZ C1B C1B C CR5 0 -10.393 18.378 -4.970 +3ZZ C2B C2B C CR5 0 -10.686 17.215 -5.685 +3ZZ CMB CMB C CH3 0 -11.299 17.141 -7.057 +3ZZ C3B C3B C CR5 0 -10.275 16.104 -4.894 +3ZZ CAB CAB C C1 0 -10.362 14.634 -5.160 +3ZZ CBB CBB C C2 0 -10.957 13.884 -6.063 +3ZZ C4B C4B C CR5 0 -9.764 16.661 -3.721 +3ZZ NB NB N NRD5 -1 -9.840 18.047 -3.779 +3ZZ CHC CHC C C1 0 -9.234 15.984 -2.586 +3ZZ C1C C1C C CR5 0 -8.629 16.453 -1.401 +3ZZ C2C C2C C CR5 0 -8.035 15.686 -0.399 +3ZZ CMC CMC C CH3 0 -7.912 14.186 -0.379 +3ZZ C3C C3C C CR5 0 -7.533 16.579 0.590 +3ZZ CAC CAC C C1 0 -6.834 16.305 1.883 +3ZZ CBC CBC C C2 0 -6.634 15.232 2.619 +3ZZ C4C C4C C CR5 0 -7.877 17.854 0.139 +3ZZ NC NC N NRD5 1 -8.529 17.765 -1.087 +3ZZ CHD CHD C C1 0 -7.621 19.105 0.767 +3ZZ C1D C1D C CR5 0 -7.895 20.428 0.370 +3ZZ C2D C2D C CR5 0 -7.636 21.588 1.064 +3ZZ CMD CMD C CH3 0 -6.984 21.707 2.418 +3ZZ C3D C3D C CR5 0 -8.068 22.631 0.290 +3ZZ CAD CAD C CH2 0 -7.994 24.100 0.628 +3ZZ CBD CBD C CH2 0 -9.284 24.710 1.173 +3ZZ CGD CGD C C 0 -9.892 23.998 2.379 +3ZZ O1D O1D O OC -1 -9.375 24.199 3.498 +3ZZ O2D O2D O O 0 -10.876 23.253 2.187 +3ZZ C4D C4D C CR5 0 -8.599 22.092 -0.866 +3ZZ ND ND N NRD5 -1 -8.489 20.742 -0.810 +3ZZ H1 H1 H H 0 -9.189 23.727 -1.840 +3ZZ H2 H2 H H 0 -10.589 24.913 -3.344 +3ZZ H3 H3 H H 0 -10.989 24.878 -4.858 +3ZZ H4 H4 H H 0 -9.097 26.258 -4.428 +3ZZ H5 H5 H H 0 -8.284 24.972 -3.977 +3ZZ H7 H7 H H 0 -11.899 23.326 -6.347 +3ZZ H8 H8 H H 0 -11.722 21.854 -6.876 +3ZZ H9 H9 H H 0 -10.565 22.911 -7.093 +3ZZ H10 H10 H H 0 -11.007 19.802 -6.228 +3ZZ H11 H11 H H 0 -10.936 16.380 -7.536 +3ZZ H12 H12 H H 0 -11.097 17.946 -7.559 +3ZZ H13 H13 H H 0 -12.262 17.044 -6.979 +3ZZ H14 H14 H H 0 -9.862 14.094 -4.568 +3ZZ H15 H15 H H 0 -10.835 12.949 -6.047 +3ZZ H16 H16 H H 0 -11.525 14.269 -6.707 +3ZZ H17 H17 H H 0 -9.341 15.045 -2.618 +3ZZ H18 H18 H H 0 -7.096 13.931 0.079 +3ZZ H19 H19 H H 0 -7.879 13.842 -1.285 +3ZZ H20 H20 H H 0 -8.675 13.803 0.084 +3ZZ H21 H21 H H 0 -6.406 17.052 2.270 +3ZZ H22 H22 H H 0 -6.111 15.294 3.401 +3ZZ H23 H23 H H 0 -7.034 14.412 2.387 +3ZZ H24 H24 H H 0 -7.186 19.033 1.603 +3ZZ H25 H25 H H 0 -7.161 20.911 2.944 +3ZZ H26 H26 H H 0 -7.340 22.474 2.894 +3ZZ H27 H27 H H 0 -6.025 21.813 2.310 +3ZZ H28 H28 H H 0 -7.734 24.599 -0.177 +3ZZ H29 H29 H H 0 -7.278 24.254 1.281 +3ZZ H30 H30 H H 0 -9.953 24.723 0.451 +3ZZ H31 H31 H H 0 -9.106 25.645 1.423 loop_ _chem_comp_acedrg.comp_id @@ -119,19 +117,19 @@ _chem_comp_acedrg.atom_type 3ZZ C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} 3ZZ CAB C(C[5a]C[5a]2)(CHH)(H) 3ZZ CBB C(CC[5a]H)(H)2 -3ZZ C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +3ZZ C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} 3ZZ NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} -3ZZ CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) -3ZZ C1C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|H<1>,2|C<3>} -3ZZ C2C C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){1|C<3>,1|H<1>} -3ZZ CMC C(C[5]C[5]2)(H)3 -3ZZ C3C C[5](C[5]N[5]CH)(C[5]C[5]C)(CCH){1|C<3>} -3ZZ CAC C(C[5]C[5]2)(CHH)(H) -3ZZ CBC C(CC[5]H)(H)2 -3ZZ C4C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H)(H){1|C<3>,1|C<4>} -3ZZ NC N[5](C[5]C[5]CH)(C[5]C[5]C){1|C<3>,1|C<4>} -3ZZ CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(H) -3ZZ C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +3ZZ CHC C(C[5a]C[5a]N[5a])2(H) +3ZZ C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +3ZZ C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +3ZZ CMC C(C[5a]C[5a]2)(H)3 +3ZZ C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +3ZZ CAC C(C[5a]C[5a]2)(CHH)(H) +3ZZ CBC C(CC[5a]H)(H)2 +3ZZ C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +3ZZ NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +3ZZ CHD C(C[5a]C[5a]N[5a])2(H) +3ZZ C1D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} 3ZZ C2D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} 3ZZ CMD C(C[5a]C[5a]2)(H)3 3ZZ C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} @@ -157,15 +155,14 @@ _chem_comp_acedrg.atom_type 3ZZ H14 H(CC[5a]C) 3ZZ H15 H(CCH) 3ZZ H16 H(CCH) -3ZZ H17 H(CC[5a]C[5]) -3ZZ H18 H(CC[5]HH) -3ZZ H19 H(CC[5]HH) -3ZZ H20 H(CC[5]HH) -3ZZ H21 H(CC[5]C) +3ZZ H17 H(CC[5a]2) +3ZZ H18 H(CC[5a]HH) +3ZZ H19 H(CC[5a]HH) +3ZZ H20 H(CC[5a]HH) +3ZZ H21 H(CC[5a]C) 3ZZ H22 H(CCH) 3ZZ H23 H(CCH) -3ZZ H H(C[5]C[5]N[5]C) -3ZZ H24 H(CC[5a]C[5]) +3ZZ H24 H(CC[5a]2) 3ZZ H25 H(CC[5a]HH) 3ZZ H26 H(CC[5a]HH) 3ZZ H27 H(CC[5a]HH) @@ -184,56 +181,56 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -3ZZ NB IN SING n 2.13 0.2 2.13 0.2 -3ZZ NA IN SING n 2.13 0.2 2.13 0.2 -3ZZ IN ND SING n 2.13 0.2 2.13 0.2 -3ZZ IN NC SING n 2.13 0.2 2.13 0.2 +3ZZ NB IN SINGLE n 2.13 0.2 2.13 0.2 +3ZZ NA IN SINGLE n 2.13 0.2 2.13 0.2 +3ZZ IN ND SINGLE n 2.13 0.2 2.13 0.2 +3ZZ IN NC SINGLE n 2.13 0.2 2.13 0.2 3ZZ C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 3ZZ C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 3ZZ CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 3ZZ CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 -3ZZ C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 -3ZZ C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 -3ZZ CHB C1B SINGLE n 1.393 0.0200 1.393 0.0200 -3ZZ C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +3ZZ C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +3ZZ C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +3ZZ CHB C1B DOUBLE n 1.393 0.0200 1.393 0.0200 +3ZZ C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 3ZZ C3A C4A SINGLE y 1.361 0.0165 1.361 0.0165 3ZZ C2A C3A DOUBLE y 1.361 0.0149 1.361 0.0149 3ZZ CGA O2A SINGLE n 1.249 0.0161 1.249 0.0161 3ZZ CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 3ZZ C1B NB SINGLE y 1.350 0.0200 1.350 0.0200 -3ZZ C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ C4A NA DOUBLE y 1.350 0.0200 1.350 0.0200 3ZZ C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 -3ZZ C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +3ZZ C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 3ZZ C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 3ZZ CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 3ZZ C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 3ZZ C4B NB SINGLE y 1.388 0.0142 1.388 0.0142 -3ZZ C4B CHC SINGLE n 1.414 0.0200 1.414 0.0200 -3ZZ C1A NA DOUBLE y 1.350 0.0200 1.350 0.0200 -3ZZ CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 -3ZZ CHC C1C DOUBLE n 1.391 0.0200 1.391 0.0200 -3ZZ CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 -3ZZ C1C NC SINGLE n 1.301 0.0200 1.301 0.0200 -3ZZ C1C C2C SINGLE n 1.445 0.0200 1.445 0.0200 -3ZZ C4C NC SINGLE n 1.471 0.0154 1.471 0.0154 +3ZZ C4B CHC DOUBLE n 1.407 0.0200 1.407 0.0200 +3ZZ C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 +3ZZ CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ C1C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +3ZZ C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +3ZZ C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 3ZZ C4D ND SINGLE y 1.350 0.0200 1.350 0.0200 -3ZZ C3D C4D SINGLE y 1.374 0.0147 1.374 0.0147 -3ZZ C1D ND SINGLE y 1.349 0.0200 1.349 0.0200 -3ZZ C2C CMC SINGLE n 1.501 0.0100 1.501 0.0100 -3ZZ C2C C3C DOUBLE n 1.334 0.0100 1.334 0.0100 -3ZZ C3C C4C SINGLE n 1.517 0.0165 1.517 0.0165 -3ZZ C4C CHD SINGLE n 1.523 0.0152 1.523 0.0152 +3ZZ C3D C4D DOUBLE y 1.374 0.0147 1.374 0.0147 +3ZZ C1D ND SINGLE y 1.350 0.0200 1.350 0.0200 +3ZZ C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +3ZZ C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +3ZZ C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +3ZZ C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 3ZZ C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 -3ZZ C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 -3ZZ CHD C1D DOUBLE n 1.463 0.0200 1.463 0.0200 -3ZZ C1D C2D SINGLE y 1.358 0.0156 1.358 0.0156 +3ZZ C2D C3D SINGLE y 1.361 0.0149 1.361 0.0149 +3ZZ CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 +3ZZ C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 3ZZ CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 -3ZZ C3C CAC SINGLE n 1.389 0.0200 1.389 0.0200 +3ZZ C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 3ZZ CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 3ZZ C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 3ZZ CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 3ZZ CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 -3ZZ CAC CBC DOUBLE n 1.304 0.0200 1.304 0.0200 +3ZZ CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 3ZZ CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 3ZZ CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 3ZZ CAA H3 SINGLE n 1.092 0.0100 0.983 0.0149 @@ -249,15 +246,14 @@ _chem_comp_bond.value_dist_esd 3ZZ CAB H14 SINGLE n 1.085 0.0150 0.945 0.0100 3ZZ CBB H15 SINGLE n 1.085 0.0150 0.943 0.0100 3ZZ CBB H16 SINGLE n 1.085 0.0150 0.943 0.0100 -3ZZ CHC H17 SINGLE n 1.085 0.0150 0.953 0.0193 -3ZZ CMC H18 SINGLE n 1.092 0.0100 0.969 0.0149 -3ZZ CMC H19 SINGLE n 1.092 0.0100 0.969 0.0149 -3ZZ CMC H20 SINGLE n 1.092 0.0100 0.969 0.0149 -3ZZ CAC H21 SINGLE n 1.085 0.0150 0.943 0.0200 -3ZZ CBC H22 SINGLE n 1.085 0.0150 0.947 0.0200 -3ZZ CBC H23 SINGLE n 1.085 0.0150 0.947 0.0200 -3ZZ C4C H SINGLE n 1.092 0.0100 0.985 0.0108 -3ZZ CHD H24 SINGLE n 1.085 0.0150 0.946 0.0200 +3ZZ CHC H17 SINGLE n 1.085 0.0150 0.948 0.0107 +3ZZ CMC H18 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMC H19 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CMC H20 SINGLE n 1.092 0.0100 0.971 0.0135 +3ZZ CAC H21 SINGLE n 1.085 0.0150 0.945 0.0100 +3ZZ CBC H22 SINGLE n 1.085 0.0150 0.943 0.0100 +3ZZ CBC H23 SINGLE n 1.085 0.0150 0.943 0.0100 +3ZZ CHD H24 SINGLE n 1.085 0.0150 0.948 0.0107 3ZZ CMD H25 SINGLE n 1.092 0.0100 0.971 0.0135 3ZZ CMD H26 SINGLE n 1.092 0.0100 0.971 0.0135 3ZZ CMD H27 SINGLE n 1.092 0.0100 0.971 0.0135 @@ -273,145 +269,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -3ZZ C1A CHA C4D 124.237 3.00 -3ZZ C1A CHA H1 117.882 3.00 -3ZZ C4D CHA H1 117.882 3.00 -3ZZ C2A C1A NA 108.743 1.50 -3ZZ C2A C1A CHA 128.506 3.00 -3ZZ NA C1A CHA 122.751 3.00 -3ZZ C3A C2A CAA 125.990 1.50 -3ZZ C3A C2A C1A 108.632 3.00 -3ZZ CAA C2A C1A 125.377 3.00 -3ZZ C2A CAA CBA 113.932 3.00 -3ZZ C2A CAA H2 109.001 1.50 -3ZZ C2A CAA H3 109.001 1.50 -3ZZ CBA CAA H2 108.631 1.50 -3ZZ CBA CAA H3 108.631 1.50 -3ZZ H2 CAA H3 107.419 2.31 -3ZZ CGA CBA CAA 114.716 3.00 -3ZZ CGA CBA H4 108.586 1.50 -3ZZ CGA CBA H5 108.586 1.50 -3ZZ CAA CBA H4 108.790 1.50 -3ZZ CAA CBA H5 108.790 1.50 -3ZZ H4 CBA H5 107.505 1.50 -3ZZ O1A CGA O2A 124.063 1.82 -3ZZ O1A CGA CBA 117.968 3.00 -3ZZ O2A CGA CBA 117.968 3.00 -3ZZ CMA C3A C4A 126.624 1.50 -3ZZ CMA C3A C2A 124.744 3.00 -3ZZ C4A C3A C2A 108.632 3.00 -3ZZ C3A CMA H7 109.572 1.50 -3ZZ C3A CMA H8 109.572 1.50 -3ZZ C3A CMA H9 109.572 1.50 -3ZZ H7 CMA H8 109.322 1.87 -3ZZ H7 CMA H9 109.322 1.87 -3ZZ H8 CMA H9 109.322 1.87 -3ZZ CHB C4A C3A 128.506 3.00 -3ZZ CHB C4A NA 122.751 3.00 -3ZZ C3A C4A NA 108.743 1.50 -3ZZ C4A NA C1A 105.249 3.00 -3ZZ C1B CHB C4A 124.237 3.00 -3ZZ C1B CHB H10 117.882 3.00 -3ZZ C4A CHB H10 117.882 3.00 -3ZZ C2B C1B CHB 128.232 3.00 -3ZZ C2B C1B NB 109.291 1.50 -3ZZ CHB C1B NB 122.477 3.00 -3ZZ CMB C2B C1B 126.778 1.50 -3ZZ CMB C2B C3B 125.036 3.00 -3ZZ C1B C2B C3B 108.186 3.00 -3ZZ C2B CMB H11 109.572 1.50 -3ZZ C2B CMB H12 109.572 1.50 -3ZZ C2B CMB H13 109.572 1.50 -3ZZ H11 CMB H12 109.322 1.87 -3ZZ H11 CMB H13 109.322 1.87 -3ZZ H12 CMB H13 109.322 1.87 -3ZZ C2B C3B CAB 125.770 3.00 -3ZZ C2B C3B C4B 107.432 3.00 -3ZZ CAB C3B C4B 126.798 3.00 -3ZZ CBB CAB C3B 127.109 3.00 -3ZZ CBB CAB H14 116.872 2.59 -3ZZ C3B CAB H14 116.019 1.61 -3ZZ CAB CBB H15 119.970 1.50 -3ZZ CAB CBB H16 119.970 1.50 -3ZZ H15 CBB H16 120.061 1.50 -3ZZ C3B C4B NB 109.294 2.29 -3ZZ C3B C4B CHC 128.949 3.00 -3ZZ NB C4B CHC 121.757 3.00 -3ZZ C1B NB C4B 105.796 3.00 -3ZZ C4B CHC C1C 127.798 1.50 -3ZZ C4B CHC H17 115.960 3.00 -3ZZ C1C CHC H17 116.242 1.50 -3ZZ CHC C1C NC 124.373 3.00 -3ZZ CHC C1C C2C 124.661 1.50 -3ZZ NC C1C C2C 110.965 3.00 -3ZZ C1C C2C CMC 124.397 1.50 -3ZZ C1C C2C C3C 106.603 3.00 -3ZZ CMC C2C C3C 129.000 3.00 -3ZZ C2C CMC H18 109.573 1.50 -3ZZ C2C CMC H19 109.573 1.50 -3ZZ C2C CMC H20 109.573 1.50 -3ZZ H18 CMC H19 109.306 2.10 -3ZZ H18 CMC H20 109.306 2.10 -3ZZ H19 CMC H20 109.306 2.10 -3ZZ C2C C3C C4C 107.966 1.50 -3ZZ C2C C3C CAC 126.638 3.00 -3ZZ C4C C3C CAC 125.397 3.00 -3ZZ C3C CAC CBC 125.531 3.00 -3ZZ C3C CAC H21 116.768 2.16 -3ZZ CBC CAC H21 117.701 1.50 -3ZZ CAC CBC H22 120.197 1.50 -3ZZ CAC CBC H23 120.197 1.50 -3ZZ H22 CBC H23 119.606 1.50 -3ZZ NC C4C C3C 104.553 3.00 -3ZZ NC C4C CHD 108.305 3.00 -3ZZ NC C4C H 109.905 2.11 -3ZZ C3C C4C CHD 110.868 3.00 -3ZZ C3C C4C H 109.196 1.50 -3ZZ CHD C4C H 108.978 3.00 -3ZZ C1C NC C4C 108.128 3.00 -3ZZ C4C CHD C1D 122.122 3.00 -3ZZ C4C CHD H24 119.949 3.00 -3ZZ C1D CHD H24 117.930 3.00 -3ZZ ND C1D CHD 121.925 3.00 -3ZZ ND C1D C2D 108.743 1.50 -3ZZ CHD C1D C2D 129.332 3.00 -3ZZ C3D C2D C1D 108.632 3.00 -3ZZ C3D C2D CMD 124.744 3.00 -3ZZ C1D C2D CMD 126.624 1.50 -3ZZ C2D CMD H25 109.572 1.50 -3ZZ C2D CMD H26 109.572 1.50 -3ZZ C2D CMD H27 109.572 1.50 -3ZZ H25 CMD H26 109.322 1.87 -3ZZ H25 CMD H27 109.322 1.87 -3ZZ H26 CMD H27 109.322 1.87 -3ZZ C4D C3D CAD 125.377 3.00 -3ZZ C4D C3D C2D 108.632 3.00 -3ZZ CAD C3D C2D 125.990 1.50 -3ZZ C3D CAD CBD 113.932 3.00 -3ZZ C3D CAD H28 109.001 1.50 -3ZZ C3D CAD H29 109.001 1.50 -3ZZ CBD CAD H28 108.631 1.50 -3ZZ CBD CAD H29 108.631 1.50 -3ZZ H28 CAD H29 107.419 2.31 -3ZZ CAD CBD CGD 114.716 3.00 -3ZZ CAD CBD H30 108.790 1.50 -3ZZ CAD CBD H31 108.790 1.50 -3ZZ CGD CBD H30 108.586 1.50 -3ZZ CGD CBD H31 108.586 1.50 -3ZZ H30 CBD H31 107.505 1.50 -3ZZ CBD CGD O2D 117.968 3.00 -3ZZ CBD CGD O1D 117.968 3.00 -3ZZ O2D CGD O1D 124.063 1.82 -3ZZ CHA C4D ND 122.751 3.00 -3ZZ CHA C4D C3D 128.506 3.00 -3ZZ ND C4D C3D 108.743 1.50 -3ZZ C4D ND C1D 105.249 3.00 -3ZZ NB IN NC 90.0 5.0 -3ZZ NB IN NA 90.0 5.0 -3ZZ NB IN ND 180.0 5.0 -3ZZ NC IN NA 180.0 5.0 -3ZZ NC IN ND 90.0 5.0 -3ZZ NA IN ND 90.0 5.0 +3ZZ IN NB C1B 127.1020 5.0 +3ZZ IN NB C4B 127.1020 5.0 +3ZZ IN NA C4A 127.3755 5.0 +3ZZ IN NA C1A 127.3755 5.0 +3ZZ IN ND C4D 127.3755 5.0 +3ZZ IN ND C1D 127.3755 5.0 +3ZZ IN NC C1C 127.1020 5.0 +3ZZ IN NC C4C 127.1020 5.0 +3ZZ C1A CHA C4D 124.237 3.00 +3ZZ C1A CHA H1 117.882 3.00 +3ZZ C4D CHA H1 117.882 3.00 +3ZZ C2A C1A NA 108.743 1.50 +3ZZ C2A C1A CHA 128.506 3.00 +3ZZ NA C1A CHA 122.751 3.00 +3ZZ C3A C2A CAA 125.990 1.50 +3ZZ C3A C2A C1A 108.632 3.00 +3ZZ CAA C2A C1A 125.377 3.00 +3ZZ C2A CAA CBA 113.932 3.00 +3ZZ C2A CAA H2 109.001 1.50 +3ZZ C2A CAA H3 109.001 1.50 +3ZZ CBA CAA H2 108.631 1.50 +3ZZ CBA CAA H3 108.631 1.50 +3ZZ H2 CAA H3 107.419 2.31 +3ZZ CGA CBA CAA 114.716 3.00 +3ZZ CGA CBA H4 108.586 1.50 +3ZZ CGA CBA H5 108.586 1.50 +3ZZ CAA CBA H4 108.790 1.50 +3ZZ CAA CBA H5 108.790 1.50 +3ZZ H4 CBA H5 107.505 1.50 +3ZZ O1A CGA O2A 124.063 1.82 +3ZZ O1A CGA CBA 117.968 3.00 +3ZZ O2A CGA CBA 117.968 3.00 +3ZZ CMA C3A C4A 126.624 1.50 +3ZZ CMA C3A C2A 124.744 3.00 +3ZZ C4A C3A C2A 108.632 3.00 +3ZZ C3A CMA H7 109.572 1.50 +3ZZ C3A CMA H8 109.572 1.50 +3ZZ C3A CMA H9 109.572 1.50 +3ZZ H7 CMA H8 109.322 1.87 +3ZZ H7 CMA H9 109.322 1.87 +3ZZ H8 CMA H9 109.322 1.87 +3ZZ CHB C4A C3A 128.506 3.00 +3ZZ CHB C4A NA 122.751 3.00 +3ZZ C3A C4A NA 108.743 1.50 +3ZZ C4A NA C1A 105.249 3.00 +3ZZ C1B CHB C4A 124.237 3.00 +3ZZ C1B CHB H10 117.882 3.00 +3ZZ C4A CHB H10 117.882 3.00 +3ZZ C2B C1B CHB 128.232 3.00 +3ZZ C2B C1B NB 109.291 1.50 +3ZZ CHB C1B NB 122.477 3.00 +3ZZ CMB C2B C1B 126.778 1.50 +3ZZ CMB C2B C3B 125.036 3.00 +3ZZ C1B C2B C3B 108.186 3.00 +3ZZ C2B CMB H11 109.572 1.50 +3ZZ C2B CMB H12 109.572 1.50 +3ZZ C2B CMB H13 109.572 1.50 +3ZZ H11 CMB H12 109.322 1.87 +3ZZ H11 CMB H13 109.322 1.87 +3ZZ H12 CMB H13 109.322 1.87 +3ZZ C2B C3B CAB 125.770 3.00 +3ZZ C2B C3B C4B 107.432 3.00 +3ZZ CAB C3B C4B 126.798 3.00 +3ZZ CBB CAB C3B 127.109 3.00 +3ZZ CBB CAB H14 116.872 2.59 +3ZZ C3B CAB H14 116.019 1.61 +3ZZ CAB CBB H15 119.970 1.50 +3ZZ CAB CBB H16 119.970 1.50 +3ZZ H15 CBB H16 120.061 1.50 +3ZZ C3B C4B NB 109.294 2.29 +3ZZ C3B C4B CHC 128.949 3.00 +3ZZ NB C4B CHC 121.757 3.00 +3ZZ C1B NB C4B 105.796 3.00 +3ZZ C4B CHC C1C 124.237 3.00 +3ZZ C4B CHC H17 117.882 3.00 +3ZZ C1C CHC H17 117.882 3.00 +3ZZ CHC C1C NC 122.477 3.00 +3ZZ CHC C1C C2C 128.232 3.00 +3ZZ NC C1C C2C 109.291 1.50 +3ZZ C1C C2C CMC 126.778 1.50 +3ZZ C1C C2C C3C 108.186 3.00 +3ZZ CMC C2C C3C 125.036 3.00 +3ZZ C2C CMC H18 109.572 1.50 +3ZZ C2C CMC H19 109.572 1.50 +3ZZ C2C CMC H20 109.572 1.50 +3ZZ H18 CMC H19 109.322 1.87 +3ZZ H18 CMC H20 109.322 1.87 +3ZZ H19 CMC H20 109.322 1.87 +3ZZ C2C C3C C4C 107.432 3.00 +3ZZ C2C C3C CAC 125.770 3.00 +3ZZ C4C C3C CAC 126.798 3.00 +3ZZ C3C CAC CBC 127.109 3.00 +3ZZ C3C CAC H21 116.019 1.61 +3ZZ CBC CAC H21 116.872 2.59 +3ZZ CAC CBC H22 119.970 1.50 +3ZZ CAC CBC H23 119.970 1.50 +3ZZ H22 CBC H23 120.061 1.50 +3ZZ NC C4C C3C 109.294 2.29 +3ZZ NC C4C CHD 121.757 3.00 +3ZZ C3C C4C CHD 128.949 3.00 +3ZZ C1C NC C4C 105.796 3.00 +3ZZ C4C CHD C1D 124.237 3.00 +3ZZ C4C CHD H24 117.882 3.00 +3ZZ C1D CHD H24 117.882 3.00 +3ZZ ND C1D CHD 122.751 3.00 +3ZZ ND C1D C2D 108.743 1.50 +3ZZ CHD C1D C2D 128.506 3.00 +3ZZ C3D C2D C1D 108.632 3.00 +3ZZ C3D C2D CMD 124.744 3.00 +3ZZ C1D C2D CMD 126.624 1.50 +3ZZ C2D CMD H25 109.572 1.50 +3ZZ C2D CMD H26 109.572 1.50 +3ZZ C2D CMD H27 109.572 1.50 +3ZZ H25 CMD H26 109.322 1.87 +3ZZ H25 CMD H27 109.322 1.87 +3ZZ H26 CMD H27 109.322 1.87 +3ZZ C4D C3D CAD 125.377 3.00 +3ZZ C4D C3D C2D 108.632 3.00 +3ZZ CAD C3D C2D 125.990 1.50 +3ZZ C3D CAD CBD 113.932 3.00 +3ZZ C3D CAD H28 109.001 1.50 +3ZZ C3D CAD H29 109.001 1.50 +3ZZ CBD CAD H28 108.631 1.50 +3ZZ CBD CAD H29 108.631 1.50 +3ZZ H28 CAD H29 107.419 2.31 +3ZZ CAD CBD CGD 114.716 3.00 +3ZZ CAD CBD H30 108.790 1.50 +3ZZ CAD CBD H31 108.790 1.50 +3ZZ CGD CBD H30 108.586 1.50 +3ZZ CGD CBD H31 108.586 1.50 +3ZZ H30 CBD H31 107.505 1.50 +3ZZ CBD CGD O2D 117.968 3.00 +3ZZ CBD CGD O1D 117.968 3.00 +3ZZ O2D CGD O1D 124.063 1.82 +3ZZ CHA C4D ND 122.751 3.00 +3ZZ CHA C4D C3D 128.506 3.00 +3ZZ ND C4D C3D 108.743 1.50 +3ZZ C4D ND C1D 105.249 3.00 +3ZZ NB IN NC 90.0 5.0 +3ZZ NB IN NA 90.0 5.0 +3ZZ NB IN ND 180.0 5.0 +3ZZ NC IN NA 180.0 5.0 +3ZZ NC IN ND 90.0 5.0 +3ZZ NA IN ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -423,86 +424,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -3ZZ sp2_sp2_71 C2A C1A CHA C4D 180.000 5.0 2 -3ZZ sp2_sp2_74 NA C1A CHA H1 180.000 5.0 2 -3ZZ sp2_sp2_79 C3D C4D CHA C1A 180.000 5.0 2 -3ZZ sp2_sp2_82 ND C4D CHA H1 180.000 5.0 2 -3ZZ const_13 C3A C4A NA C1A 0.000 0.0 1 -3ZZ sp2_sp2_55 C3A C4A CHB C1B 180.000 5.0 2 -3ZZ sp2_sp2_58 NA C4A CHB H10 180.000 5.0 2 -3ZZ sp2_sp2_51 C2B C1B CHB C4A 180.000 5.0 2 -3ZZ sp2_sp2_54 NB C1B CHB H10 180.000 5.0 2 -3ZZ const_15 NB C1B C2B C3B 0.000 0.0 1 -3ZZ const_18 CHB C1B C2B CMB 0.000 0.0 1 -3ZZ const_59 C2B C1B NB C4B 0.000 0.0 1 -3ZZ sp2_sp3_10 C1B C2B CMB H11 150.000 20.0 6 -3ZZ const_19 C1B C2B C3B C4B 0.000 0.0 1 -3ZZ const_22 CMB C2B C3B CAB 0.000 0.0 1 -3ZZ sp2_sp2_61 C2B C3B CAB CBB 180.000 5.0 2 -3ZZ sp2_sp2_64 C4B C3B CAB H14 180.000 5.0 2 -3ZZ const_23 C2B C3B C4B NB 0.000 0.0 1 -3ZZ const_26 CAB C3B C4B CHC 0.000 0.0 1 -3ZZ sp2_sp2_47 C3B CAB CBB H15 180.000 5.0 2 -3ZZ sp2_sp2_50 H14 CAB CBB H16 180.000 5.0 2 -3ZZ const_27 C3B C4B NB C1B 0.000 0.0 1 -3ZZ sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 -3ZZ sp2_sp2_68 NB C4B CHC H17 180.000 5.0 2 -3ZZ const_69 C2A C1A NA C4A 0.000 0.0 1 -3ZZ const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -3ZZ const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -3ZZ sp2_sp2_75 C2C C1C CHC C4B 180.000 5.0 2 -3ZZ sp2_sp2_78 NC C1C CHC H17 180.000 5.0 2 -3ZZ sp2_sp2_83 NC C1C C2C C3C 0.000 5.0 1 -3ZZ sp2_sp2_86 CHC C1C C2C CMC 0.000 5.0 1 -3ZZ sp2_sp2_29 C2C C1C NC C4C 0.000 5.0 1 -3ZZ sp2_sp3_34 C1C C2C CMC H18 150.000 20.0 6 -3ZZ sp2_sp2_31 C1C C2C C3C C4C 0.000 5.0 1 -3ZZ sp2_sp2_34 CMC C2C C3C CAC 0.000 5.0 1 -3ZZ sp2_sp2_95 C4C C3C CAC CBC 180.000 5.0 2 -3ZZ sp2_sp2_98 C2C C3C CAC H21 180.000 5.0 2 -3ZZ sp2_sp3_8 CAC C3C C4C CHD -60.000 20.0 6 -3ZZ sp2_sp2_99 C3C CAC CBC H22 180.000 5.0 2 -3ZZ sp2_sp2_102 H21 CAC CBC H23 180.000 5.0 2 -3ZZ sp2_sp3_2 C1C NC C4C CHD 120.000 20.0 6 -3ZZ sp2_sp3_40 C1D CHD C4C NC 0.000 20.0 6 -3ZZ sp2_sp3_29 C3A C2A CAA CBA -90.000 20.0 6 -3ZZ const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -3ZZ const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -3ZZ sp2_sp2_87 C2D C1D CHD C4C 180.000 5.0 2 -3ZZ sp2_sp2_90 ND C1D CHD H24 180.000 5.0 2 -3ZZ const_91 ND C1D C2D C3D 0.000 0.0 1 -3ZZ const_94 CHD C1D C2D CMD 0.000 0.0 1 -3ZZ const_35 C2D C1D ND C4D 0.000 0.0 1 -3ZZ sp2_sp3_58 C3D C2D CMD H25 150.000 20.0 6 -3ZZ const_43 C1D C2D C3D C4D 0.000 0.0 1 -3ZZ const_46 CMD C2D C3D CAD 0.000 0.0 1 -3ZZ sp2_sp3_47 C4D C3D CAD CBD -90.000 20.0 6 -3ZZ const_39 C2D C3D C4D ND 0.000 0.0 1 -3ZZ const_42 CAD C3D C4D CHA 0.000 0.0 1 -3ZZ sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -3ZZ sp2_sp3_53 O2D CGD CBD CAD 120.000 20.0 6 -3ZZ sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -3ZZ const_37 C3D C4D ND C1D 0.000 0.0 1 -3ZZ sp2_sp3_23 O1A CGA CBA CAA 120.000 20.0 6 -3ZZ const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -3ZZ const_12 CMA C3A C4A CHB 0.000 0.0 1 -3ZZ sp2_sp3_16 C4A C3A CMA H7 150.000 20.0 6 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -3ZZ chir_1 C4C NC C3C CHD negative +3ZZ sp2_sp2_1 C2A C1A CHA C4D 180.000 5.0 2 +3ZZ sp2_sp2_2 ND C4D CHA C1A 0.000 5.0 2 +3ZZ const_0 CHB C4A NA C1A 180.000 0.0 1 +3ZZ sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +3ZZ sp2_sp2_4 C2B C1B CHB C4A 180.000 5.0 2 +3ZZ const_1 CHB C1B C2B CMB 0.000 0.0 1 +3ZZ const_2 CHB C1B NB C4B 180.000 0.0 1 +3ZZ sp2_sp3_1 C1B C2B CMB H11 150.000 20.0 6 +3ZZ const_3 CMB C2B C3B CAB 0.000 0.0 1 +3ZZ sp2_sp2_5 C2B C3B CAB CBB 180.000 5.0 2 +3ZZ const_4 CAB C3B C4B CHC 0.000 0.0 1 +3ZZ sp2_sp2_6 C3B CAB CBB H15 180.000 5.0 2 +3ZZ const_5 CHC C4B NB C1B 180.000 0.0 1 +3ZZ sp2_sp2_7 C3B C4B CHC C1C 180.000 5.0 2 +3ZZ const_6 CHA C1A NA C4A 180.000 0.0 1 +3ZZ const_7 CHA C1A C2A CAA 0.000 0.0 1 +3ZZ sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +3ZZ const_8 CHC C1C C2C CMC 0.000 0.0 1 +3ZZ const_9 CHC C1C NC C4C 180.000 0.0 1 +3ZZ sp2_sp3_2 C1C C2C CMC H18 150.000 20.0 6 +3ZZ const_10 CMC C2C C3C CAC 0.000 0.0 1 +3ZZ sp2_sp2_9 C2C C3C CAC CBC 180.000 5.0 2 +3ZZ const_11 CAC C3C C4C CHD 0.000 0.0 1 +3ZZ sp2_sp2_10 C3C CAC CBC H22 180.000 5.0 2 +3ZZ const_12 CHD C4C NC C1C 180.000 0.0 1 +3ZZ sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +3ZZ sp2_sp3_3 C3A C2A CAA CBA -90.000 20.0 6 +3ZZ const_13 CAA C2A C3A CMA 0.000 0.0 1 +3ZZ sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +3ZZ const_14 CHD C1D C2D CMD 0.000 0.0 1 +3ZZ const_15 CHD C1D ND C4D 180.000 0.0 1 +3ZZ sp2_sp3_4 C3D C2D CMD H25 150.000 20.0 6 +3ZZ const_16 CMD C2D C3D CAD 0.000 0.0 1 +3ZZ sp2_sp3_5 C4D C3D CAD CBD -90.000 20.0 6 +3ZZ const_17 CAD C3D C4D CHA 0.000 0.0 1 +3ZZ sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +3ZZ sp2_sp3_6 O2D CGD CBD CAD 120.000 20.0 6 +3ZZ sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +3ZZ const_18 CHA C4D ND C1D 180.000 0.0 1 +3ZZ sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +3ZZ const_19 CMA C3A C4A CHB 0.000 0.0 1 +3ZZ sp2_sp3_8 C4A C3A CMA H7 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +3ZZ plan-15 IN 0.060 +3ZZ plan-15 NB 0.060 +3ZZ plan-15 C1B 0.060 +3ZZ plan-15 C4B 0.060 +3ZZ plan-16 IN 0.060 +3ZZ plan-16 NA 0.060 +3ZZ plan-16 C4A 0.060 +3ZZ plan-16 C1A 0.060 +3ZZ plan-17 IN 0.060 +3ZZ plan-17 ND 0.060 +3ZZ plan-17 C4D 0.060 +3ZZ plan-17 C1D 0.060 +3ZZ plan-18 IN 0.060 +3ZZ plan-18 NC 0.060 +3ZZ plan-18 C1C 0.060 +3ZZ plan-18 C4C 0.060 3ZZ plan-1 C1A 0.020 3ZZ plan-1 C2A 0.020 3ZZ plan-1 C3A 0.020 @@ -521,67 +506,64 @@ _chem_comp_plane_atom.dist_esd 3ZZ plan-2 CHC 0.020 3ZZ plan-2 CMB 0.020 3ZZ plan-2 NB 0.020 -3ZZ plan-3 C1D 0.020 -3ZZ plan-3 C2D 0.020 -3ZZ plan-3 C3D 0.020 -3ZZ plan-3 C4D 0.020 -3ZZ plan-3 CAD 0.020 -3ZZ plan-3 CHA 0.020 +3ZZ plan-3 C1C 0.020 +3ZZ plan-3 C2C 0.020 +3ZZ plan-3 C3C 0.020 +3ZZ plan-3 C4C 0.020 +3ZZ plan-3 CAC 0.020 +3ZZ plan-3 CHC 0.020 3ZZ plan-3 CHD 0.020 -3ZZ plan-3 CMD 0.020 -3ZZ plan-3 ND 0.020 -3ZZ plan-4 C1A 0.020 +3ZZ plan-3 CMC 0.020 +3ZZ plan-3 NC 0.020 +3ZZ plan-4 C1D 0.020 +3ZZ plan-4 C2D 0.020 +3ZZ plan-4 C3D 0.020 3ZZ plan-4 C4D 0.020 +3ZZ plan-4 CAD 0.020 3ZZ plan-4 CHA 0.020 -3ZZ plan-4 H1 0.020 -3ZZ plan-5 CBA 0.020 -3ZZ plan-5 CGA 0.020 -3ZZ plan-5 O1A 0.020 -3ZZ plan-5 O2A 0.020 -3ZZ plan-6 C1B 0.020 -3ZZ plan-6 C4A 0.020 -3ZZ plan-6 CHB 0.020 -3ZZ plan-6 H10 0.020 -3ZZ plan-7 C3B 0.020 -3ZZ plan-7 CAB 0.020 -3ZZ plan-7 CBB 0.020 -3ZZ plan-7 H14 0.020 +3ZZ plan-4 CHD 0.020 +3ZZ plan-4 CMD 0.020 +3ZZ plan-4 ND 0.020 +3ZZ plan-5 C1A 0.020 +3ZZ plan-5 C4D 0.020 +3ZZ plan-5 CHA 0.020 +3ZZ plan-5 H1 0.020 +3ZZ plan-6 CBA 0.020 +3ZZ plan-6 CGA 0.020 +3ZZ plan-6 O1A 0.020 +3ZZ plan-6 O2A 0.020 +3ZZ plan-7 C1B 0.020 +3ZZ plan-7 C4A 0.020 +3ZZ plan-7 CHB 0.020 +3ZZ plan-7 H10 0.020 +3ZZ plan-8 C3B 0.020 3ZZ plan-8 CAB 0.020 3ZZ plan-8 CBB 0.020 -3ZZ plan-8 H15 0.020 -3ZZ plan-8 H16 0.020 -3ZZ plan-9 C1C 0.020 -3ZZ plan-9 C4B 0.020 -3ZZ plan-9 CHC 0.020 -3ZZ plan-9 H17 0.020 +3ZZ plan-8 H14 0.020 +3ZZ plan-9 CAB 0.020 +3ZZ plan-9 CBB 0.020 +3ZZ plan-9 H15 0.020 +3ZZ plan-9 H16 0.020 3ZZ plan-10 C1C 0.020 -3ZZ plan-10 C2C 0.020 +3ZZ plan-10 C4B 0.020 3ZZ plan-10 CHC 0.020 -3ZZ plan-10 NC 0.020 -3ZZ plan-11 C1C 0.020 -3ZZ plan-11 C2C 0.020 +3ZZ plan-10 H17 0.020 3ZZ plan-11 C3C 0.020 -3ZZ plan-11 CMC 0.020 -3ZZ plan-12 C2C 0.020 -3ZZ plan-12 C3C 0.020 -3ZZ plan-12 C4C 0.020 +3ZZ plan-11 CAC 0.020 +3ZZ plan-11 CBC 0.020 +3ZZ plan-11 H21 0.020 3ZZ plan-12 CAC 0.020 -3ZZ plan-13 C3C 0.020 -3ZZ plan-13 CAC 0.020 -3ZZ plan-13 CBC 0.020 -3ZZ plan-13 H21 0.020 -3ZZ plan-14 CAC 0.020 -3ZZ plan-14 CBC 0.020 -3ZZ plan-14 H22 0.020 -3ZZ plan-14 H23 0.020 -3ZZ plan-15 C1D 0.020 -3ZZ plan-15 C4C 0.020 -3ZZ plan-15 CHD 0.020 -3ZZ plan-15 H24 0.020 -3ZZ plan-16 CBD 0.020 -3ZZ plan-16 CGD 0.020 -3ZZ plan-16 O1D 0.020 -3ZZ plan-16 O2D 0.020 +3ZZ plan-12 CBC 0.020 +3ZZ plan-12 H22 0.020 +3ZZ plan-12 H23 0.020 +3ZZ plan-13 C1D 0.020 +3ZZ plan-13 C4C 0.020 +3ZZ plan-13 CHD 0.020 +3ZZ plan-13 H24 0.020 +3ZZ plan-14 CBD 0.020 +3ZZ plan-14 CGD 0.020 +3ZZ plan-14 O1D 0.020 +3ZZ plan-14 O2D 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -598,11 +580,11 @@ _chem_comp_ring_atom.is_aromatic_ring 3ZZ ring-2 C3B YES 3ZZ ring-2 C4B YES 3ZZ ring-2 NB YES -3ZZ ring-3 C1C NO -3ZZ ring-3 C2C NO -3ZZ ring-3 C3C NO -3ZZ ring-3 C4C NO -3ZZ ring-3 NC NO +3ZZ ring-3 C1C YES +3ZZ ring-3 C2C YES +3ZZ ring-3 C3C YES +3ZZ ring-3 C4C YES +3ZZ ring-3 NC YES 3ZZ ring-4 C1D YES 3ZZ ring-4 C2D YES 3ZZ ring-4 C3D YES @@ -614,14 +596,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -3ZZ acedrg 289 "dictionary generator" -3ZZ acedrg_database 12 "data source" -3ZZ rdkit 2019.09.1 "Chemoinformatics tool" -3ZZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -3ZZ servalcat 0.4.62 'optimization tool' +3ZZ acedrg 311 'dictionary generator' +3ZZ 'acedrg_database' 12 'data source' +3ZZ rdkit 2019.09.1 'Chemoinformatics tool' +3ZZ servalcat 0.4.93 'optimization tool' +3ZZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/402.cif b/4/402.cif new file mode 100644 index 0000000000..3f70b7ad46 --- /dev/null +++ b/4/402.cif @@ -0,0 +1,194 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +402 402 . NON-POLYMER 20 15 . + +data_comp_402 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +402 FE1 FE1 FE FE 7.00 -28.448 6.282 40.828 +402 FE2 FE2 FE FE 7.00 -29.391 4.049 42.205 +402 S1 S1 S S1 -1 -27.415 4.344 41.214 +402 S2 S2 S S1 -1 -30.190 4.978 40.341 +402 O3 O3 O O 0 -30.058 8.782 40.495 +402 N4 N4 N NSP 0 -26.096 7.895 41.821 +402 O5 O5 O O 0 -29.486 6.510 43.307 +402 N6 N6 N NSP 0 -32.126 3.951 43.487 +402 O7 O7 O O 0 -28.131 3.113 44.750 +402 C3 C3 C C -2 -29.402 7.763 40.631 +402 C4 C4 C C -1 -27.069 7.227 41.410 +402 C5 C5 C C -2 -29.030 5.781 42.439 +402 C6 C6 C C -1 -30.995 3.991 42.957 +402 C7 C7 C C -2 -28.645 3.495 43.711 +402 C2 C2 C CH2 0 -29.763 3.928 38.933 +402 N1 N1 N N31 0 -28.736 2.950 39.326 +402 C1 C1 C CH2 0 -27.376 3.383 39.684 +402 H7 H7 H H 0 -29.428 4.485 38.211 +402 H8 H8 H H 0 -30.560 3.460 38.635 +402 H9 H9 H H 0 -28.697 2.263 38.702 +402 H11 H11 H H 0 -26.811 2.604 39.813 +402 H12 H12 H H 0 -27.008 3.932 38.972 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +402 S1 S(CHHN) +402 S2 S(CHHN) +402 O3 O(C) +402 N4 N(C) +402 O5 O(C) +402 N6 N(C) +402 O7 O(C) +402 C3 C(O) +402 C4 C(N) +402 C5 C(O) +402 C6 C(N) +402 C7 C(O) +402 C2 C(NCH)(H)2(S) +402 N1 N(CHHS)2(H) +402 C1 C(NCH)(H)2(S) +402 H7 H(CHNS) +402 H8 H(CHNS) +402 H9 H(NCC) +402 H11 H(CHNS) +402 H12 H(CHNS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +402 FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +402 FE1 S2 SINGLE n 2.23 0.02 2.23 0.02 +402 FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +402 FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +402 FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +402 FE2 S1 SINGLE n 2.23 0.02 2.23 0.02 +402 FE2 S2 SINGLE n 2.23 0.02 2.23 0.02 +402 FE2 C5 SINGLE n 1.77 0.03 1.77 0.03 +402 FE2 C6 SINGLE n 1.77 0.03 1.77 0.03 +402 FE2 C7 SINGLE n 1.77 0.03 1.77 0.03 +402 S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 +402 S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 +402 O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +402 N4 C4 TRIPLE n 1.250 0.0200 1.250 0.0200 +402 O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 +402 N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 +402 O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +402 C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 +402 N1 C1 SINGLE n 1.464 0.0154 1.464 0.0154 +402 C2 H7 SINGLE n 1.092 0.0100 0.971 0.0160 +402 C2 H8 SINGLE n 1.092 0.0100 0.971 0.0160 +402 N1 H9 SINGLE n 1.018 0.0520 0.927 0.0200 +402 C1 H11 SINGLE n 1.092 0.0100 0.971 0.0160 +402 C1 H12 SINGLE n 1.092 0.0100 0.971 0.0160 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +402 FE1 S1 FE2 109.47 5.0 +402 FE1 S1 C1 109.47 5.0 +402 FE1 S2 FE2 109.47 5.0 +402 FE1 S2 C2 109.47 5.0 +402 FE1 C3 O3 180.00 5.0 +402 FE1 C4 N4 180.00 5.0 +402 FE1 C5 FE2 120.00 5.0 +402 FE1 C5 O5 120.00 5.0 +402 FE2 S1 C1 109.47 5.0 +402 FE2 S2 C2 109.47 5.0 +402 FE2 C5 O5 120.00 5.0 +402 FE2 C6 N6 180.00 5.0 +402 FE2 C7 O7 180.00 5.0 +402 S2 C2 N1 109.827 1.58 +402 S2 C2 H7 109.084 1.50 +402 S2 C2 H8 109.084 1.50 +402 N1 C2 H7 109.540 1.50 +402 N1 C2 H8 109.540 1.50 +402 H7 C2 H8 109.363 2.15 +402 C2 N1 C1 116.965 3.00 +402 C2 N1 H9 110.745 3.00 +402 C1 N1 H9 110.745 3.00 +402 S1 C1 N1 109.827 1.58 +402 S1 C1 H11 109.084 1.50 +402 S1 C1 H12 109.084 1.50 +402 N1 C1 H11 109.540 1.50 +402 N1 C1 H12 109.540 1.50 +402 H11 C1 H12 109.363 2.15 +402 S1 FE1 S2 90.0 5.0 +402 S1 FE1 C3 180.0 5.0 +402 S1 FE1 C4 90.0 5.0 +402 S1 FE1 C5 90.0 5.0 +402 S2 FE1 C3 90.0 5.0 +402 S2 FE1 C4 180.0 5.0 +402 S2 FE1 C5 90.0 5.0 +402 C3 FE1 C4 90.0 5.0 +402 C3 FE1 C5 90.0 5.0 +402 C4 FE1 C5 90.0 5.0 +402 S1 FE2 S2 90.0 5.0 +402 S1 FE2 C5 90.0 5.0 +402 S1 FE2 C6 180.0 5.0 +402 S1 FE2 C7 90.0 5.0 +402 S2 FE2 C5 90.0 5.0 +402 S2 FE2 C6 90.0 5.0 +402 S2 FE2 C7 180.0 5.0 +402 C5 FE2 C6 90.0 5.0 +402 C5 FE2 C7 90.0 5.0 +402 C6 FE2 C7 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +402 sp3_sp3_1 S2 C2 N1 C1 -60.000 10.0 3 +402 sp3_sp3_2 S1 C1 N1 C2 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +402 chir_1 N1 C2 C1 H9 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +402 acedrg 311 'dictionary generator' +402 'acedrg_database' 12 'data source' +402 rdkit 2019.09.1 'Chemoinformatics tool' +402 servalcat 0.4.93 'optimization tool' +402 metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/498.cif b/4/498.cif index 0175a9a907..0ddb56d083 100644 --- a/4/498.cif +++ b/4/498.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 498 498 p-(5-ruthenocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . data_comp_498 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -498 RU1 RU1 RU RU 2.00 19.910 9.062 13.519 -498 C1 C1 C CR16 0 15.184 6.301 15.290 -498 C2 C2 C CR16 0 15.043 5.268 16.197 -498 C3 C3 C CR6 0 15.503 3.998 15.877 -498 C4 C4 C CR16 0 16.115 3.765 14.653 -498 C5 C5 C CR16 0 16.254 4.798 13.745 -498 C6 C6 C CR6 0 15.788 6.059 14.068 -498 S7 S7 S S3 0 15.324 2.681 17.046 -498 O8 O8 O O 0 14.096 2.885 17.742 -498 O9 O9 O O 0 16.537 2.615 17.793 -498 N10 N10 N N32 0 15.183 1.293 16.256 -498 N11 N11 N NR5 0 15.937 7.132 13.127 -498 C12 C12 C CR5 0 17.057 7.783 12.691 -498 C13 C13 C CR15 0 16.599 8.716 11.794 -498 C14 C14 C CR15 -1 19.107 11.068 13.271 -498 N14 N14 N NRD5 0 15.254 8.615 11.712 -498 C15 C15 C CR15 0 19.573 10.921 14.597 -498 N15 N15 N NRD5 0 14.847 7.657 12.515 -498 C16 C16 C CR15 0 20.963 10.665 14.546 -498 C17 C17 C CR15 0 21.355 10.653 13.188 -498 C18 C18 C CR15 0 20.209 10.903 12.400 -498 C19 C19 C CR5 -1 18.437 7.509 13.109 -498 C20 C20 C CR15 0 18.919 7.364 14.446 -498 C21 C21 C CR15 0 20.302 7.108 14.389 -498 C22 C22 C CR15 0 20.695 7.093 13.029 -498 C23 C23 C CR15 0 19.557 7.339 12.237 -498 H1 H1 H H 0 14.871 7.160 15.500 -498 H2 H2 H H 0 14.633 5.424 17.025 -498 H4 H4 H H 0 16.428 2.908 14.439 -498 H5 H5 H H 0 16.664 4.645 12.915 -498 HN10 HN10 H H 0 15.082 0.617 16.777 -498 HN1A HN1A H H 0 14.645 1.335 15.586 -498 H13 H13 H H 0 17.132 9.328 11.315 -498 H14 H14 H H 0 18.220 11.245 13.012 -498 H15 H15 H H 0 19.050 10.983 15.377 -498 H16 H16 H H 0 21.527 10.526 15.286 -498 H17 H17 H H 0 22.227 10.506 12.866 -498 H18 H18 H H 0 20.183 10.950 11.460 -498 H20 H20 H H 0 18.386 7.429 15.221 -498 H21 H21 H H 0 20.869 6.972 15.128 -498 H22 H22 H H 0 21.567 6.945 12.709 -498 H23 H23 H H 0 19.520 7.385 11.296 +498 RU1 RU1 RU RU 2.00 19.945 9.029 13.427 +498 C1 C1 C CR16 0 14.749 6.230 15.079 +498 C2 C2 C CR16 0 14.550 5.179 15.957 +498 C3 C3 C CR6 0 15.338 4.041 15.866 +498 C4 C4 C CR16 0 16.344 3.968 14.914 +498 C5 C5 C CR16 0 16.544 5.021 14.041 +498 C6 C6 C CR6 0 15.787 6.176 14.163 +498 S7 S7 S S3 0 15.066 2.696 16.983 +498 O8 O8 O O 0 13.659 2.584 17.185 +498 O9 O9 O O 0 15.908 2.913 18.113 +498 N10 N10 N N32 0 15.546 1.330 16.296 +498 N11 N11 N NR5 0 15.970 7.256 13.226 +498 C12 C12 C CR5 0 17.078 7.735 12.571 +498 C13 C13 C CR15 0 16.608 8.706 11.723 +498 C14 C14 C CR15 -1 19.056 11.006 13.605 +498 N14 N14 N NRD5 0 15.263 8.711 11.772 +498 C15 C15 C CR15 0 19.618 10.641 14.850 +498 N15 N15 N NRD5 0 14.873 7.813 12.647 +498 C16 C16 C CR15 0 21.008 10.465 14.667 +498 C17 C17 C CR15 0 21.306 10.722 13.309 +498 C18 C18 C CR15 0 20.100 11.056 12.653 +498 C19 C19 C CR5 -1 18.506 7.507 12.836 +498 C20 C20 C CR15 0 19.114 7.107 14.067 +498 C21 C21 C CR15 0 20.497 6.971 13.856 +498 C22 C22 C CR15 0 20.767 7.253 12.497 +498 C23 C23 C CR15 0 19.551 7.573 11.863 +498 H1 H1 H H 0 14.223 7.004 15.151 +498 H2 H2 H H 0 13.873 5.229 16.602 +498 H4 H4 H H 0 16.880 3.203 14.853 +498 H5 H5 H H 0 17.228 4.972 13.402 +498 HN10 HN10 H H 0 15.437 0.643 16.802 +498 HN1A HN1A H H 0 15.275 1.243 15.485 +498 H13 H13 H H 0 17.137 9.258 11.172 +498 H14 H14 H H 0 18.147 11.185 13.439 +498 H15 H15 H H 0 19.148 10.534 15.659 +498 H16 H16 H H 0 21.627 10.221 15.333 +498 H17 H17 H H 0 22.158 10.677 12.912 +498 H18 H18 H H 0 20.008 11.273 11.742 +498 H20 H20 H H 0 18.652 6.984 14.880 +498 H21 H21 H H 0 21.133 6.731 14.507 +498 H22 H22 H H 0 21.615 7.237 12.089 +498 H23 H23 H H 0 19.429 7.805 10.957 loop_ _chem_comp_acedrg.comp_id @@ -120,16 +119,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -498 RU1 C14 SING n 2.18 0.03 2.18 0.03 -498 RU1 C15 SING n 2.18 0.03 2.18 0.03 -498 RU1 C16 SING n 2.18 0.03 2.18 0.03 -498 RU1 C17 SING n 2.18 0.03 2.18 0.03 -498 RU1 C18 SING n 2.18 0.03 2.18 0.03 -498 RU1 C19 SING n 2.18 0.03 2.18 0.03 -498 RU1 C20 SING n 2.18 0.03 2.18 0.03 -498 RU1 C21 SING n 2.18 0.03 2.18 0.03 -498 RU1 C22 SING n 2.18 0.03 2.18 0.03 -498 RU1 C23 SING n 2.18 0.03 2.18 0.03 +498 RU1 C14 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C15 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C16 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C17 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C18 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C19 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C20 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C21 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C22 SINGLE n 2.18 0.03 2.18 0.03 +498 RU1 C23 SINGLE n 2.18 0.03 2.18 0.03 498 C1 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 498 C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 498 C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 @@ -249,51 +248,51 @@ _chem_comp_angle.value_angle_esd 498 C19 C23 C22 108.153 1.50 498 C19 C23 H23 124.872 1.91 498 C22 C23 H23 126.976 2.30 -498 C19 RU1 C20 38.456 3.598 -498 C19 RU1 C21 64.366 3.069 -498 C19 RU1 C22 64.366 3.069 -498 C19 RU1 C23 38.456 3.598 -498 C19 RU1 C14 112.144 3.895 -498 C19 RU1 C15 126.204 5.731 -498 C19 RU1 C16 159.585 6.968 -498 C19 RU1 C17 159.585 6.968 -498 C19 RU1 C18 126.204 5.731 -498 C20 RU1 C21 38.456 3.598 -498 C20 RU1 C22 64.366 3.069 -498 C20 RU1 C23 64.366 3.069 -498 C20 RU1 C14 126.204 5.731 -498 C20 RU1 C15 112.144 3.895 -498 C20 RU1 C16 126.204 5.731 -498 C20 RU1 C17 159.585 6.968 -498 C20 RU1 C18 159.585 6.968 -498 C21 RU1 C22 38.456 3.598 -498 C21 RU1 C23 64.366 3.069 -498 C21 RU1 C14 159.585 6.968 -498 C21 RU1 C15 126.204 5.731 -498 C21 RU1 C16 112.144 3.895 -498 C21 RU1 C17 126.204 5.731 -498 C21 RU1 C18 159.585 6.968 -498 C22 RU1 C23 38.456 3.598 -498 C22 RU1 C14 159.585 6.968 -498 C22 RU1 C15 159.585 6.968 -498 C22 RU1 C16 126.204 5.731 -498 C22 RU1 C17 112.144 3.895 -498 C22 RU1 C18 126.204 5.731 -498 C23 RU1 C14 126.204 5.731 -498 C23 RU1 C15 159.585 6.968 -498 C23 RU1 C16 159.585 6.968 -498 C23 RU1 C17 126.204 5.731 -498 C23 RU1 C18 112.144 3.895 -498 C14 RU1 C15 38.456 3.598 -498 C14 RU1 C16 64.366 3.069 -498 C14 RU1 C17 64.366 3.069 -498 C14 RU1 C18 38.456 3.598 -498 C15 RU1 C16 38.456 3.598 -498 C15 RU1 C17 64.366 3.069 -498 C15 RU1 C18 64.366 3.069 -498 C16 RU1 C17 38.456 3.598 -498 C16 RU1 C18 64.366 3.069 -498 C17 RU1 C18 38.456 3.598 +498 C19 RU1 C20 38.46 3.6 +498 C19 RU1 C21 64.37 3.07 +498 C19 RU1 C22 64.37 3.07 +498 C19 RU1 C23 38.46 3.6 +498 C19 RU1 C14 112.14 3.9 +498 C19 RU1 C15 126.2 5.73 +498 C19 RU1 C16 159.59 6.97 +498 C19 RU1 C17 159.59 6.97 +498 C19 RU1 C18 126.2 5.73 +498 C20 RU1 C21 38.46 3.6 +498 C20 RU1 C22 64.37 3.07 +498 C20 RU1 C23 64.37 3.07 +498 C20 RU1 C14 126.2 5.73 +498 C20 RU1 C15 112.14 3.9 +498 C20 RU1 C16 126.2 5.73 +498 C20 RU1 C17 159.59 6.97 +498 C20 RU1 C18 159.59 6.97 +498 C21 RU1 C22 38.46 3.6 +498 C21 RU1 C23 64.37 3.07 +498 C21 RU1 C14 159.59 6.97 +498 C21 RU1 C15 126.2 5.73 +498 C21 RU1 C16 112.14 3.9 +498 C21 RU1 C17 126.2 5.73 +498 C21 RU1 C18 159.59 6.97 +498 C22 RU1 C23 38.46 3.6 +498 C22 RU1 C14 159.59 6.97 +498 C22 RU1 C15 159.59 6.97 +498 C22 RU1 C16 126.2 5.73 +498 C22 RU1 C17 112.14 3.9 +498 C22 RU1 C18 126.2 5.73 +498 C23 RU1 C14 126.2 5.73 +498 C23 RU1 C15 159.59 6.97 +498 C23 RU1 C16 159.59 6.97 +498 C23 RU1 C17 126.2 5.73 +498 C23 RU1 C18 112.14 3.9 +498 C14 RU1 C15 38.46 3.6 +498 C14 RU1 C16 64.37 3.07 +498 C14 RU1 C17 64.37 3.07 +498 C14 RU1 C18 38.46 3.6 +498 C15 RU1 C16 38.46 3.6 +498 C15 RU1 C17 64.37 3.07 +498 C15 RU1 C18 64.37 3.07 +498 C16 RU1 C17 38.46 3.6 +498 C16 RU1 C18 64.37 3.07 +498 C17 RU1 C18 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -305,51 +304,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -498 const_44 C6 C1 C2 C3 0.000 0.0 1 -498 const_47 H1 C1 C2 H2 0.000 0.0 1 -498 const_64 C2 C1 C6 C5 0.000 0.0 1 -498 const_67 H1 C1 C6 N11 0.000 0.0 1 -498 const_sp2_sp2_1 C13 C12 N11 N15 0.000 0.0 1 -498 const_sp2_sp2_4 C19 C12 N11 C6 0.000 0.0 1 -498 const_72 C12 N11 N15 N14 0.000 0.0 1 -498 const_sp2_sp2_5 N11 C12 C13 N14 0.000 0.0 1 -498 const_sp2_sp2_8 C19 C12 C13 H13 0.000 0.0 1 -498 sp2_sp2_74 N11 C12 C19 C20 180.000 5.0 2 -498 sp2_sp2_77 C13 C12 C19 C23 180.000 5.0 2 -498 const_sp2_sp2_9 C12 C13 N14 N15 0.000 0.0 1 -498 const_12 C18 C14 C15 C16 0.000 0.0 1 -498 const_15 H14 C14 C15 H15 0.000 0.0 1 -498 const_78 C15 C14 C18 C17 0.000 0.0 1 -498 const_81 H14 C14 C18 H18 0.000 0.0 1 -498 const_11 C13 N14 N15 N11 0.000 0.0 1 -498 const_16 C14 C15 C16 C17 0.000 0.0 1 -498 const_19 H15 C15 C16 H16 0.000 0.0 1 -498 const_20 C15 C16 C17 C18 0.000 0.0 1 -498 const_23 H16 C16 C17 H17 0.000 0.0 1 -498 const_24 C16 C17 C18 C14 0.000 0.0 1 -498 const_27 H17 C17 C18 H18 0.000 0.0 1 -498 const_48 C1 C2 C3 C4 0.000 0.0 1 -498 const_51 H2 C2 C3 S7 0.000 0.0 1 -498 const_28 C23 C19 C20 C21 0.000 0.0 1 -498 const_31 C12 C19 C20 H20 0.000 0.0 1 -498 const_82 C20 C19 C23 C22 0.000 0.0 1 -498 const_85 C12 C19 C23 H23 0.000 0.0 1 -498 const_32 C19 C20 C21 C22 0.000 0.0 1 -498 const_35 H20 C20 C21 H21 0.000 0.0 1 -498 const_36 C20 C21 C22 C23 0.000 0.0 1 -498 const_39 H21 C21 C22 H22 0.000 0.0 1 -498 const_40 C21 C22 C23 C19 0.000 0.0 1 -498 const_43 H22 C22 C23 H23 0.000 0.0 1 -498 const_52 C2 C3 C4 C5 0.000 0.0 1 -498 const_55 S7 C3 C4 H4 0.000 0.0 1 -498 sp2_sp3_1 C2 C3 S7 O8 150.000 20.0 6 -498 const_56 C3 C4 C5 C6 0.000 0.0 1 -498 const_59 H4 C4 C5 H5 0.000 0.0 1 -498 const_60 C4 C5 C6 C1 0.000 0.0 1 -498 const_63 H5 C5 C6 N11 0.000 0.0 1 -498 sp2_sp2_68 C1 C6 N11 C12 180.000 5.0 2 -498 sp2_sp2_71 C5 C6 N11 N15 180.000 5.0 2 -498 sp3_sp3_2 HN10 N10 S7 O8 -60.000 10.0 3 +498 const_0 C6 C1 C2 C3 0.000 0.0 1 +498 const_1 C2 C1 C6 C5 0.000 0.0 1 +498 const_2 C13 C12 N11 C6 180.000 0.0 1 +498 const_3 C6 N11 N15 N14 180.000 0.0 1 +498 const_4 N11 C12 C13 N14 0.000 0.0 1 +498 sp2_sp2_1 N11 C12 C19 C20 180.000 5.0 2 +498 const_5 C12 C13 N14 N15 0.000 0.0 1 +498 const_6 C18 C14 C15 C16 0.000 0.0 1 +498 const_7 C15 C14 C18 C17 0.000 0.0 1 +498 const_8 C13 N14 N15 N11 0.000 0.0 1 +498 const_9 C14 C15 C16 C17 0.000 0.0 1 +498 const_10 C15 C16 C17 C18 0.000 0.0 1 +498 const_11 C16 C17 C18 C14 0.000 0.0 1 +498 const_12 C1 C2 C3 S7 180.000 0.0 1 +498 const_13 C12 C19 C20 C21 180.000 0.0 1 +498 const_14 C12 C19 C23 C22 180.000 0.0 1 +498 const_15 C19 C20 C21 C22 0.000 0.0 1 +498 const_16 C20 C21 C22 C23 0.000 0.0 1 +498 const_17 C21 C22 C23 C19 0.000 0.0 1 +498 const_18 S7 C3 C4 C5 180.000 0.0 1 +498 sp2_sp3_1 C2 C3 S7 O8 150.000 20.0 6 +498 const_19 C3 C4 C5 C6 0.000 0.0 1 +498 const_20 C4 C5 C6 C1 0.000 0.0 1 +498 sp2_sp2_2 C1 C6 N11 C12 180.000 5.0 2 +498 sp3_sp3_1 HN10 N10 S7 O8 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -439,14 +418,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -498 acedrg 289 "dictionary generator" -498 acedrg_database 12 "data source" -498 rdkit 2019.09.1 "Chemoinformatics tool" -498 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -498 servalcat 0.4.62 'optimization tool' +498 acedrg 311 'dictionary generator' +498 'acedrg_database' 12 'data source' +498 rdkit 2019.09.1 'Chemoinformatics tool' +498 servalcat 0.4.93 'optimization tool' +498 metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4A6.cif b/4/4A6.cif index 8c13f42ea6..299e330d68 100644 --- a/4/4A6.cif +++ b/4/4A6.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 4A6 4A6 "[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium" NON-POLYMER 24 10 . data_comp_4A6 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4A6 RU RU RU RU 0.00 -29.057 -20.783 24.932 -4A6 C1 C1 C CH3 0 -31.850 -19.541 23.458 -4A6 C2 C2 C CR6 0 -31.147 -20.677 24.167 -4A6 C3 C3 C CR16 0 -30.453 -21.642 23.460 -4A6 C4 C4 C CR16 0 -29.807 -22.683 24.104 -4A6 C5 C5 C CR6 0 -29.829 -22.797 25.494 -4A6 C6 C6 C CH1 0 -29.121 -23.941 26.235 -4A6 C7 C7 C CH3 0 -27.595 -23.925 26.051 -4A6 C8 C8 C CH3 0 -29.713 -25.322 25.910 -4A6 C9 C9 C CR16 0 -30.528 -21.822 26.199 -4A6 C10 C10 C CR16 0 -31.171 -20.784 25.546 -4A6 H1 H1 H H 0 -32.625 -19.260 23.974 -4A6 H2 H2 H H 0 -32.142 -19.832 22.578 -4A6 H3 H3 H H 0 -31.239 -18.791 23.362 -4A6 H5 H5 H H 0 -30.422 -21.589 22.518 -4A6 H4 H4 H H 0 -29.343 -23.326 23.592 -4A6 H6 H6 H H 0 -29.288 -23.786 27.202 -4A6 H7 H7 H H 0 -27.372 -24.143 25.130 -4A6 H8 H8 H H 0 -27.185 -24.577 26.646 -4A6 H9 H9 H H 0 -27.254 -23.040 26.262 -4A6 H10 H10 H H 0 -30.676 -25.298 26.035 -4A6 H11 H11 H H 0 -29.330 -25.992 26.502 -4A6 H12 H12 H H 0 -29.516 -25.556 24.986 -4A6 H13 H13 H H 0 -30.565 -21.867 27.141 -4A6 H14 H14 H H 0 -31.638 -20.137 26.050 +4A6 RU RU RU RU 0.00 -29.190 -20.829 25.033 +4A6 C1 C1 C CH3 0 -32.114 -19.450 24.003 +4A6 C2 C2 C CR6 0 -31.341 -20.659 24.481 +4A6 C3 C3 C CR16 0 -30.708 -21.503 23.586 +4A6 C4 C4 C CR16 0 -29.999 -22.610 24.019 +4A6 C5 C5 C CR6 0 -29.893 -22.917 25.375 +4A6 C6 C6 C CH1 0 -29.113 -24.138 25.883 +4A6 C7 C7 C CH3 0 -27.610 -24.066 25.568 +4A6 C8 C8 C CH3 0 -29.721 -25.472 25.421 +4A6 C9 C9 C CR16 0 -30.532 -22.063 26.269 +4A6 C10 C10 C CR16 0 -31.239 -20.957 25.827 +4A6 H1 H1 H H 0 -32.840 -19.258 24.621 +4A6 H2 H2 H H 0 -32.484 -19.623 23.121 +4A6 H3 H3 H H 0 -31.519 -18.682 23.958 +4A6 H5 H5 H H 0 -30.764 -21.319 22.662 +4A6 H4 H4 H H 0 -29.579 -23.167 23.382 +4A6 H6 H6 H H 0 -29.192 -24.122 26.873 +4A6 H7 H7 H H 0 -27.470 -24.150 24.608 +4A6 H8 H8 H H 0 -27.143 -24.785 26.027 +4A6 H9 H9 H H 0 -27.258 -23.212 25.869 +4A6 H10 H10 H H 0 -30.670 -25.484 25.634 +4A6 H11 H11 H H 0 -29.281 -26.210 25.877 +4A6 H12 H12 H H 0 -29.607 -25.571 24.460 +4A6 H13 H13 H H 0 -30.482 -22.238 27.195 +4A6 H14 H14 H H 0 -31.662 -20.395 26.457 loop_ _chem_comp_acedrg.comp_id @@ -86,12 +85,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4A6 C2 RU SING n 2.23 0.08 2.23 0.08 -4A6 C3 RU SING n 2.23 0.08 2.23 0.08 -4A6 C4 RU SING n 2.23 0.08 2.23 0.08 -4A6 C5 RU SING n 2.23 0.08 2.23 0.08 -4A6 C9 RU SING n 2.23 0.08 2.23 0.08 -4A6 C10 RU SING n 2.23 0.08 2.23 0.08 +4A6 C2 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C3 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C4 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C5 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C9 RU SINGLE n 2.23 0.08 2.23 0.08 +4A6 C10 RU SINGLE n 2.23 0.08 2.23 0.08 4A6 C1 C2 SINGLE n 1.505 0.0200 1.505 0.0200 4A6 C2 C3 DOUBLE y 1.382 0.0140 1.382 0.0140 4A6 C2 C10 SINGLE y 1.382 0.0140 1.382 0.0140 @@ -166,21 +165,21 @@ _chem_comp_angle.value_angle_esd 4A6 C2 C10 C9 121.194 1.50 4A6 C2 C10 H14 119.278 1.50 4A6 C9 C10 H14 119.528 1.50 -4A6 C2 RU C3 36.714 5.0 -4A6 C2 RU C9 66.696 5.0 -4A6 C2 RU C4 66.908 5.0 +4A6 C2 RU C3 36.71 5.0 +4A6 C2 RU C9 66.7 5.0 +4A6 C2 RU C4 66.91 5.0 4A6 C2 RU C5 79.03 5.0 -4A6 C2 RU C10 37.062 5.0 -4A6 C3 RU C9 78.435 5.0 -4A6 C3 RU C4 37.274 5.0 -4A6 C3 RU C5 66.781 5.0 -4A6 C3 RU C10 66.741 5.0 -4A6 C9 RU C4 66.591 5.0 +4A6 C2 RU C10 37.06 5.0 +4A6 C3 RU C9 78.44 5.0 +4A6 C3 RU C4 37.27 5.0 +4A6 C3 RU C5 66.78 5.0 +4A6 C3 RU C10 66.74 5.0 +4A6 C9 RU C4 66.59 5.0 4A6 C9 RU C5 36.94 5.0 -4A6 C9 RU C10 37.585 5.0 -4A6 C4 RU C5 37.047 5.0 +4A6 C9 RU C10 37.58 5.0 +4A6 C4 RU C5 37.05 5.0 4A6 C4 RU C10 79.63 5.0 -4A6 C5 RU C10 67.548 5.0 +4A6 C5 RU C10 67.55 5.0 loop_ _chem_comp_tor.comp_id @@ -192,22 +191,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4A6 sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 -4A6 const_sp2_sp2_1 C10 C2 C3 C4 0.000 0.0 1 -4A6 const_sp2_sp2_4 C1 C2 C3 H5 0.000 0.0 1 -4A6 const_21 C9 C10 C2 C3 0.000 0.0 1 -4A6 const_24 H14 C10 C2 C1 0.000 0.0 1 -4A6 const_sp2_sp2_5 C2 C3 C4 C5 0.000 0.0 1 -4A6 const_sp2_sp2_8 H5 C3 C4 H4 0.000 0.0 1 -4A6 const_sp2_sp2_9 C3 C4 C5 C9 0.000 0.0 1 -4A6 const_12 H4 C4 C5 C6 0.000 0.0 1 -4A6 sp2_sp3_8 C4 C5 C6 C7 -90.000 20.0 6 -4A6 const_13 C4 C5 C9 C10 0.000 0.0 1 -4A6 const_16 C6 C5 C9 H13 0.000 0.0 1 -4A6 sp3_sp3_4 C8 C6 C7 H7 60.000 10.0 3 -4A6 sp3_sp3_10 C7 C6 C8 H10 180.000 10.0 3 -4A6 const_17 C2 C10 C9 C5 0.000 0.0 1 -4A6 const_20 H14 C10 C9 H13 0.000 0.0 1 +4A6 sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +4A6 const_0 C1 C2 C3 C4 180.000 0.0 1 +4A6 const_1 C9 C10 C2 C1 180.000 0.0 1 +4A6 const_2 C2 C3 C4 C5 0.000 0.0 1 +4A6 const_3 C3 C4 C5 C6 180.000 0.0 1 +4A6 sp2_sp3_2 C4 C5 C6 C7 -90.000 20.0 6 +4A6 const_4 C6 C5 C9 C10 180.000 0.0 1 +4A6 sp3_sp3_1 C8 C6 C7 H7 60.000 10.0 3 +4A6 sp3_sp3_2 C7 C6 C8 H10 180.000 10.0 3 +4A6 const_5 C2 C10 C9 C5 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -254,14 +247,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -4A6 acedrg 289 "dictionary generator" -4A6 acedrg_database 12 "data source" -4A6 rdkit 2019.09.1 "Chemoinformatics tool" -4A6 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4A6 servalcat 0.4.62 'optimization tool' +4A6 acedrg 311 'dictionary generator' +4A6 'acedrg_database' 12 'data source' +4A6 rdkit 2019.09.1 'Chemoinformatics tool' +4A6 servalcat 0.4.93 'optimization tool' +4A6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4HE.cif b/4/4HE.cif index 1aab01e64b..404db5215f 100644 --- a/4/4HE.cif +++ b/4/4HE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 4HE 4HE . NON-POLYMER 83 49 . data_comp_4HE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,90 +20,90 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4HE FE FE FE FE 3.00 -0.978 -2.290 -15.719 -4HE O2D O2D O O 0 3.573 -8.581 -19.164 -4HE CGD CGD C C 0 2.366 -8.535 -18.846 -4HE O1D O1D O OC -1 1.605 -9.525 -18.841 -4HE CBD CBD C CH2 0 1.785 -7.185 -18.437 -4HE CAD CAD C CH2 0 2.027 -6.804 -16.979 -4HE C3D C3D C CR5 0 1.702 -5.366 -16.666 -4HE C2D C2D C CR5 0 2.570 -4.310 -16.671 -4HE CMD CMD C CH3 0 4.043 -4.382 -16.982 -4HE C4D C4D C CR5 0 0.462 -4.876 -16.311 -4HE CHA CHA C C1 0 -0.752 -5.571 -16.219 -4HE ND ND N NRD5 -1 0.555 -3.537 -16.125 -4HE C1D C1D C CR5 0 1.847 -3.186 -16.351 -4HE CHD CHD C C1 0 2.288 -1.864 -16.191 -4HE NB NB N NRD5 -1 -2.511 -1.168 -15.040 -4HE C4B C4B C CR5 0 -2.411 -0.051 -14.221 -4HE C3B C3B C CR5 0 -3.627 0.625 -14.178 -4HE CAB CAB C C1 0 -3.874 1.859 -13.391 -4HE CBB CBB C C2 0 -4.719 2.852 -13.554 -4HE C2B C2B C CR5 0 -4.528 -0.183 -14.918 -4HE CMB CMB C CH3 0 -5.994 0.082 -15.126 -4HE C1B C1B C CR5 0 -3.800 -1.245 -15.447 -4HE CHB CHB C C1 0 -4.258 -2.305 -16.242 -4HE NC NC N NRD5 0 0.369 -0.962 -14.999 -4HE C4C C4C C CR5 0 1.686 -0.836 -15.430 -4HE C3C C3C C CR5 0 2.221 0.369 -14.978 -4HE CAC CAC C C1 0 3.583 0.930 -15.144 -4HE CBC CBC C C2 0 4.446 0.823 -16.125 -4HE C2C C2C C CR5 0 1.198 0.969 -14.211 -4HE CMC CMC C CH3 0 1.296 2.305 -13.526 -4HE C1C C1C C CR5 0 0.093 0.127 -14.243 -4HE CHC CHC C C1 0 -1.170 0.358 -13.686 -4HE NA NA N NRD5 0 -2.325 -3.739 -16.128 -4HE C1A C1A C CR5 0 -2.036 -5.036 -16.389 -4HE C4A C4A C CR5 0 -3.630 -3.544 -16.451 -4HE C3A C3A C CR5 0 -4.157 -4.718 -16.930 -4HE CMA CMA C CH3 0 -5.568 -4.951 -17.405 -4HE C2A C2A C CR5 0 -3.154 -5.647 -16.920 -4HE CAA CAA C CH2 0 -3.251 -7.082 -17.375 -4HE CBA CBA C CH2 0 -3.716 -8.067 -16.305 -4HE CGA CGA C C 0 -2.607 -8.614 -15.410 -4HE O1A O1A O OC -1 -2.450 -8.094 -14.286 -4HE O2A O2A O O 0 -1.913 -9.555 -15.849 -4HE C1 C1 C CSP -1 -1.021 -1.589 -17.421 -4HE C2 C2 C CR16 0 -0.860 -2.418 -18.539 -4HE C3 C3 C CR16 0 -0.590 -1.883 -19.783 -4HE C4 C4 C CR6 0 -0.531 -0.493 -19.929 -4HE C5 C5 C CR16 0 -0.758 0.352 -18.836 -4HE C6 C6 C CR16 0 -1.025 -0.201 -17.599 -4HE CL1 CL1 CL CL 0 -0.185 0.189 -21.477 -4HE H2 H2 H H 0 0.815 -7.198 -18.604 -4HE H3 H3 H H 0 2.175 -6.488 -19.014 -4HE H4 H4 H H 0 2.964 -6.991 -16.755 -4HE H5 H5 H H 0 1.484 -7.391 -16.408 -4HE H6 H6 H H 0 4.377 -3.504 -17.225 -4HE H7 H7 H H 0 4.195 -4.988 -17.725 -4HE H8 H8 H H 0 4.525 -4.703 -16.202 -4HE H9 H9 H H 0 -0.698 -6.515 -16.199 -4HE H10 H10 H H 0 3.148 -1.668 -16.530 -4HE H11 H11 H H 0 -3.265 2.020 -12.688 -4HE H12 H12 H H 0 -4.716 3.574 -12.948 -4HE H13 H13 H H 0 -5.336 2.839 -14.267 -4HE H14 H14 H H 0 -6.358 0.539 -14.351 -4HE H15 H15 H H 0 -6.468 -0.756 -15.249 -4HE H16 H16 H H 0 -6.115 0.638 -15.913 -4HE H17 H17 H H 0 -5.130 -2.212 -16.598 -4HE H18 H18 H H 0 3.858 1.544 -14.481 -4HE H19 H19 H H 0 5.274 1.271 -16.073 -4HE H20 H20 H H 0 4.247 0.289 -16.876 -4HE H21 H21 H H 0 0.412 2.687 -13.413 -4HE H22 H22 H H 0 1.832 2.913 -14.062 -4HE H23 H23 H H 0 1.712 2.194 -12.655 -4HE H24 H24 H H 0 -1.208 0.992 -12.986 -4HE H25 H25 H H 0 -6.154 -4.257 -17.065 -4HE H26 H26 H H 0 -5.887 -5.810 -17.084 -4HE H27 H27 H H 0 -5.591 -4.942 -18.375 -4HE H28 H28 H H 0 -2.373 -7.375 -17.706 -4HE H29 H29 H H 0 -3.861 -7.143 -18.142 -4HE H30 H30 H H 0 -4.162 -8.825 -16.748 -4HE H31 H31 H H 0 -4.386 -7.623 -15.736 -4HE H33 H33 H H 0 -0.920 -3.355 -18.459 -4HE H34 H34 H H 0 -0.451 -2.452 -20.529 -4HE H35 H35 H H 0 -0.733 1.294 -18.943 -4HE H36 H36 H H 0 -1.198 0.376 -16.874 +4HE FE FE FE FE 3.00 -0.983 -2.348 -15.692 +4HE O2D O2D O O 0 3.740 -8.368 -19.559 +4HE CGD CGD C C 0 2.550 -8.380 -19.181 +4HE O1D O1D O OC -1 1.818 -9.392 -19.207 +4HE CBD CBD C CH2 0 1.952 -7.078 -18.656 +4HE CAD CAD C CH2 0 1.956 -6.940 -17.136 +4HE C3D C3D C CR5 0 1.657 -5.539 -16.665 +4HE C2D C2D C CR5 0 2.568 -4.553 -16.425 +4HE CMD CMD C CH3 0 4.066 -4.691 -16.532 +4HE C4D C4D C CR5 0 0.406 -4.997 -16.442 +4HE CHA CHA C C1 0 -0.824 -5.642 -16.582 +4HE ND ND N NRD5 -1 0.530 -3.694 -16.050 +4HE C1D C1D C CR5 0 1.869 -3.439 -16.024 +4HE CHD CHD C C1 0 2.404 -2.200 -15.670 +4HE NB NB N NRD5 -1 -2.501 -1.128 -15.026 +4HE C4B C4B C CR5 0 -2.393 0.110 -14.397 +4HE C3B C3B C CR5 0 -3.645 0.671 -14.145 +4HE CAB CAB C C1 0 -3.872 2.007 -13.509 +4HE CBB CBB C C2 0 -4.906 2.812 -13.375 +4HE C2B C2B C CR5 0 -4.566 -0.274 -14.659 +4HE CMB CMB C CH3 0 -6.066 -0.156 -14.625 +4HE C1B C1B C CR5 0 -3.835 -1.340 -15.182 +4HE CHB CHB C C1 0 -4.358 -2.503 -15.749 +4HE NC NC N NRD5 1 0.395 -0.990 -14.984 +4HE C4C C4C C CR5 0 1.779 -1.061 -15.126 +4HE C3C C3C C CR5 0 2.409 0.076 -14.617 +4HE CAC CAC C C1 0 3.889 0.310 -14.628 +4HE CBC CBC C C2 0 4.699 1.203 -14.096 +4HE C2C C2C C CR5 0 1.347 0.901 -14.175 +4HE CMC CMC C CH3 0 1.491 2.267 -13.559 +4HE C1C C1C C CR5 0 0.153 0.212 -14.391 +4HE CHC CHC C C1 0 -1.134 0.672 -14.097 +4HE NA NA N NRD5 1 -2.357 -3.828 -16.089 +4HE C1A C1A C CR5 0 -2.111 -5.118 -16.463 +4HE C4A C4A C CR5 0 -3.713 -3.696 -16.074 +4HE C3A C3A C CR5 0 -4.305 -4.875 -16.458 +4HE CMA CMA C CH3 0 -5.784 -5.145 -16.573 +4HE C2A C2A C CR5 0 -3.306 -5.775 -16.692 +4HE CAA CAA C CH2 0 -3.477 -7.207 -17.136 +4HE CBA CBA C CH2 0 -3.627 -8.227 -16.010 +4HE CGA CGA C C 0 -2.358 -8.496 -15.206 +4HE O1A O1A O OC -1 -2.244 -7.950 -14.089 +4HE O2A O2A O O 0 -1.495 -9.249 -15.707 +4HE C1 C1 C CR6 -1 -0.998 -1.667 -17.441 +4HE C2 C2 C CR16 0 -0.938 -2.518 -18.553 +4HE C3 C3 C CR16 0 -0.937 -2.012 -19.829 +4HE C4 C4 C CR6 0 -0.998 -0.653 -20.019 +4HE C5 C5 C CR16 0 -1.059 0.212 -18.954 +4HE C6 C6 C CR16 0 -1.060 -0.287 -17.674 +4HE CL1 CL1 CL CL 0 -0.997 -0.016 -21.639 +4HE H2 H2 H H 0 1.023 -7.009 -18.977 +4HE H3 H3 H H 0 2.454 -6.325 -19.044 +4HE H4 H4 H H 0 2.831 -7.228 -16.795 +4HE H5 H5 H H 0 1.296 -7.562 -16.761 +4HE H6 H6 H H 0 4.460 -3.847 -16.802 +4HE H7 H7 H H 0 4.296 -5.362 -17.194 +4HE H8 H8 H H 0 4.430 -4.953 -15.671 +4HE H9 H9 H H 0 -0.780 -6.568 -16.765 +4HE H10 H10 H H 0 3.325 -2.096 -15.854 +4HE H11 H11 H H 0 -3.117 2.375 -13.077 +4HE H12 H12 H H 0 -4.812 3.615 -12.889 +4HE H13 H13 H H 0 -5.729 2.605 -13.783 +4HE H14 H14 H H 0 -6.337 0.340 -13.836 +4HE H15 H15 H H 0 -6.471 -1.037 -14.589 +4HE H16 H16 H H 0 -6.375 0.309 -15.419 +4HE H17 H17 H H 0 -5.269 -2.458 -15.999 +4HE H18 H18 H H 0 4.387 -0.307 -15.139 +4HE H19 H19 H H 0 5.624 1.158 -14.275 +4HE H20 H20 H H 0 4.367 1.869 -13.519 +4HE H21 H21 H H 0 0.694 2.795 -13.724 +4HE H22 H22 H H 0 2.249 2.726 -13.954 +4HE H23 H23 H H 0 1.629 2.181 -12.602 +4HE H24 H24 H H 0 -1.169 1.471 -13.593 +4HE H25 H25 H H 0 -6.272 -4.590 -15.944 +4HE H26 H26 H H 0 -5.972 -6.075 -16.371 +4HE H27 H27 H H 0 -6.082 -4.945 -17.475 +4HE H28 H28 H H 0 -2.709 -7.469 -17.690 +4HE H29 H29 H H 0 -4.261 -7.276 -17.724 +4HE H30 H30 H H 0 -3.936 -9.079 -16.396 +4HE H31 H31 H H 0 -4.327 -7.913 -15.392 +4HE H33 H33 H H 0 -0.896 -3.444 -18.441 +4HE H34 H34 H H 0 -0.896 -2.590 -20.568 +4HE H35 H35 H H 0 -1.099 1.139 -19.101 +4HE H36 H36 H H 0 -1.101 0.315 -16.960 loop_ _chem_comp_acedrg.comp_id @@ -152,13 +151,13 @@ _chem_comp_acedrg.atom_type 4HE CGA C(CCHH)(O)2 4HE O1A O(CCO) 4HE O2A O(CCO) -4HE C1 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -4HE C2 C[6](C[6]C[6]H)(C[6]C[6])(H){1|Cl<1>,1|C<3>,1|H<1>} -4HE C3 C[6](C[6]C[6]Cl)(C[6]C[6]H)(H){1|C<3>,1|H<1>} -4HE C4 C[6](C[6]C[6]H)2(Cl){1|C<2>,2|H<1>} -4HE C5 C[6](C[6]C[6]Cl)(C[6]C[6]H)(H){1|C<3>,1|H<1>} -4HE C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|Cl<1>,1|C<3>,1|H<1>} -4HE CL1 Cl(C[6]C[6]2) +4HE C1 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +4HE C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>} +4HE C3 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +4HE C4 C[6a](C[6a]C[6a]H)2(Cl){1|C<2>,2|H<1>} +4HE C5 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +4HE C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|Cl<1>,1|C<3>,1|H<1>} +4HE CL1 Cl(C[6a]C[6a]2) 4HE H2 H(CCCH) 4HE H3 H(CCCH) 4HE H4 H(CC[5a]CH) @@ -189,10 +188,10 @@ _chem_comp_acedrg.atom_type 4HE H29 H(CC[5a]CH) 4HE H30 H(CCCH) 4HE H31 H(CCCH) -4HE H33 H(C[6]C[6]2) -4HE H34 H(C[6]C[6]2) -4HE H35 H(C[6]C[6]2) -4HE H36 H(C[6]C[6]2) +4HE H33 H(C[6a]C[6a]2) +4HE H34 H(C[6a]C[6a]2) +4HE H35 H(C[6a]C[6a]2) +4HE H36 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id @@ -204,22 +203,22 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4HE C1 FE SING n 1.76 0.04 1.76 0.04 -4HE NA FE SING n 1.99 0.03 1.99 0.03 -4HE ND FE SING n 1.99 0.03 1.99 0.03 -4HE FE NB SING n 1.99 0.03 1.99 0.03 -4HE FE NC SING n 1.99 0.03 1.99 0.03 -4HE C4 CL1 SINGLE n 1.726 0.0111 1.726 0.0111 +4HE C1 FE SINGLE n 1.76 0.04 1.76 0.04 +4HE NA FE SINGLE n 1.99 0.03 1.99 0.03 +4HE ND FE SINGLE n 1.99 0.03 1.99 0.03 +4HE FE NB SINGLE n 1.99 0.03 1.99 0.03 +4HE FE NC SINGLE n 1.99 0.03 1.99 0.03 +4HE C4 CL1 SINGLE n 1.741 0.0122 1.741 0.0122 4HE O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 -4HE C3 C4 DOUBLE n 1.384 0.0200 1.384 0.0200 -4HE C4 C5 SINGLE n 1.384 0.0200 1.384 0.0200 +4HE C3 C4 DOUBLE y 1.376 0.0116 1.376 0.0116 +4HE C4 C5 SINGLE y 1.376 0.0116 1.376 0.0116 4HE CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 4HE CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 -4HE C2 C3 SINGLE n 1.376 0.0100 1.376 0.0100 +4HE C2 C3 SINGLE y 1.373 0.0195 1.373 0.0195 4HE CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 -4HE C5 C6 DOUBLE n 1.376 0.0100 1.376 0.0100 -4HE C1 C2 DOUBLE n 1.371 0.0200 1.371 0.0200 -4HE C1 C6 SINGLE n 1.371 0.0200 1.371 0.0200 +4HE C5 C6 DOUBLE y 1.373 0.0195 1.373 0.0195 +4HE C1 C2 DOUBLE y 1.391 0.0200 1.391 0.0200 +4HE C1 C6 SINGLE y 1.391 0.0200 1.391 0.0200 4HE CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 4HE C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 4HE CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 @@ -292,10 +291,10 @@ _chem_comp_bond.value_dist_esd 4HE CAA H29 SINGLE n 1.092 0.0100 0.983 0.0149 4HE CBA H30 SINGLE n 1.092 0.0100 0.985 0.0125 4HE CBA H31 SINGLE n 1.092 0.0100 0.985 0.0125 -4HE C2 H33 SINGLE n 1.085 0.0150 0.944 0.0200 -4HE C3 H34 SINGLE n 1.085 0.0150 0.949 0.0200 -4HE C5 H35 SINGLE n 1.085 0.0150 0.949 0.0200 -4HE C6 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +4HE C2 H33 SINGLE n 1.085 0.0150 0.943 0.0200 +4HE C3 H34 SINGLE n 1.085 0.0150 0.939 0.0161 +4HE C5 H35 SINGLE n 1.085 0.0150 0.939 0.0161 +4HE C6 H36 SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -304,162 +303,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4HE O2D CGD O1D 124.063 1.82 -4HE O2D CGD CBD 117.968 3.00 -4HE O1D CGD CBD 117.968 3.00 -4HE CGD CBD CAD 114.716 3.00 -4HE CGD CBD H2 108.586 1.50 -4HE CGD CBD H3 108.586 1.50 -4HE CAD CBD H2 108.790 1.50 -4HE CAD CBD H3 108.790 1.50 -4HE H2 CBD H3 107.505 1.50 -4HE CBD CAD C3D 113.932 3.00 -4HE CBD CAD H4 108.631 1.50 -4HE CBD CAD H5 108.631 1.50 -4HE C3D CAD H4 109.001 1.50 -4HE C3D CAD H5 109.001 1.50 -4HE H4 CAD H5 107.419 2.31 -4HE CAD C3D C2D 125.990 1.50 -4HE CAD C3D C4D 125.377 3.00 -4HE C2D C3D C4D 108.632 3.00 -4HE C3D C2D CMD 124.744 3.00 -4HE C3D C2D C1D 108.632 3.00 -4HE CMD C2D C1D 126.624 1.50 -4HE C2D CMD H6 109.572 1.50 -4HE C2D CMD H7 109.572 1.50 -4HE C2D CMD H8 109.572 1.50 -4HE H6 CMD H7 109.322 1.87 -4HE H6 CMD H8 109.322 1.87 -4HE H7 CMD H8 109.322 1.87 -4HE C3D C4D CHA 128.506 3.00 -4HE C3D C4D ND 108.743 1.50 -4HE CHA C4D ND 122.751 3.00 -4HE C4D CHA C1A 124.237 3.00 -4HE C4D CHA H9 117.882 3.00 -4HE C1A CHA H9 117.882 3.00 -4HE C4D ND C1D 105.249 3.00 -4HE C2D C1D ND 108.743 1.50 -4HE C2D C1D CHD 128.506 3.00 -4HE ND C1D CHD 122.751 3.00 -4HE C1D CHD C4C 124.237 3.00 -4HE C1D CHD H10 117.882 3.00 -4HE C4C CHD H10 117.882 3.00 -4HE C1B NB C4B 105.796 3.00 -4HE NB C4B C3B 109.294 2.29 -4HE NB C4B CHC 121.757 3.00 -4HE C3B C4B CHC 128.949 3.00 -4HE C2B C3B C4B 107.432 3.00 -4HE C2B C3B CAB 125.770 3.00 -4HE C4B C3B CAB 126.798 3.00 -4HE C3B CAB CBB 127.109 3.00 -4HE C3B CAB H11 116.019 1.61 -4HE CBB CAB H11 116.872 2.59 -4HE CAB CBB H12 119.970 1.50 -4HE CAB CBB H13 119.970 1.50 -4HE H12 CBB H13 120.061 1.50 -4HE C1B C2B CMB 126.778 1.50 -4HE C1B C2B C3B 108.186 3.00 -4HE CMB C2B C3B 125.036 3.00 -4HE C2B CMB H14 109.572 1.50 -4HE C2B CMB H15 109.572 1.50 -4HE C2B CMB H16 109.572 1.50 -4HE H14 CMB H15 109.322 1.87 -4HE H14 CMB H16 109.322 1.87 -4HE H15 CMB H16 109.322 1.87 -4HE CHB C1B NB 122.477 3.00 -4HE CHB C1B C2B 128.232 3.00 -4HE NB C1B C2B 109.291 1.50 -4HE C4A CHB C1B 124.237 3.00 -4HE C4A CHB H17 117.882 3.00 -4HE C1B CHB H17 117.882 3.00 -4HE C4C NC C1C 105.796 3.00 -4HE CHD C4C NC 121.757 3.00 -4HE CHD C4C C3C 128.949 3.00 -4HE NC C4C C3C 109.294 2.29 -4HE C4C C3C CAC 126.798 3.00 -4HE C4C C3C C2C 107.432 3.00 -4HE CAC C3C C2C 125.770 3.00 -4HE CBC CAC C3C 127.109 3.00 -4HE CBC CAC H18 116.872 2.59 -4HE C3C CAC H18 116.019 1.61 -4HE CAC CBC H19 119.970 1.50 -4HE CAC CBC H20 119.970 1.50 -4HE H19 CBC H20 120.061 1.50 -4HE C3C C2C C1C 108.186 3.00 -4HE C3C C2C CMC 125.036 3.00 -4HE C1C C2C CMC 126.778 1.50 -4HE C2C CMC H21 109.572 1.50 -4HE C2C CMC H22 109.572 1.50 -4HE C2C CMC H23 109.572 1.50 -4HE H21 CMC H22 109.322 1.87 -4HE H21 CMC H23 109.322 1.87 -4HE H22 CMC H23 109.322 1.87 -4HE NC C1C C2C 109.291 1.50 -4HE NC C1C CHC 122.477 3.00 -4HE C2C C1C CHC 128.232 3.00 -4HE C1C CHC C4B 124.237 3.00 -4HE C1C CHC H24 117.882 3.00 -4HE C4B CHC H24 117.882 3.00 -4HE C1A NA C4A 105.249 3.00 -4HE C2A C1A CHA 128.506 3.00 -4HE C2A C1A NA 108.743 1.50 -4HE CHA C1A NA 122.751 3.00 -4HE C3A C4A NA 108.743 1.50 -4HE C3A C4A CHB 128.506 3.00 -4HE NA C4A CHB 122.751 3.00 -4HE CMA C3A C2A 124.744 3.00 -4HE CMA C3A C4A 126.624 1.50 -4HE C2A C3A C4A 108.632 3.00 -4HE C3A CMA H25 109.572 1.50 -4HE C3A CMA H26 109.572 1.50 -4HE C3A CMA H27 109.572 1.50 -4HE H25 CMA H26 109.322 1.87 -4HE H25 CMA H27 109.322 1.87 -4HE H26 CMA H27 109.322 1.87 -4HE CAA C2A C3A 125.990 1.50 -4HE CAA C2A C1A 125.377 3.00 -4HE C3A C2A C1A 108.632 3.00 -4HE C2A CAA CBA 113.932 3.00 -4HE C2A CAA H28 109.001 1.50 -4HE C2A CAA H29 109.001 1.50 -4HE CBA CAA H28 108.631 1.50 -4HE CBA CAA H29 108.631 1.50 -4HE H28 CAA H29 107.419 2.31 -4HE CAA CBA CGA 114.716 3.00 -4HE CAA CBA H30 108.790 1.50 -4HE CAA CBA H31 108.790 1.50 -4HE CGA CBA H30 108.586 1.50 -4HE CGA CBA H31 108.586 1.50 -4HE H30 CBA H31 107.505 1.50 -4HE CBA CGA O2A 117.968 3.00 -4HE CBA CGA O1A 117.968 3.00 -4HE O2A CGA O1A 124.063 1.82 -4HE C2 C1 C6 119.653 3.00 -4HE C3 C2 C1 120.030 2.62 -4HE C3 C2 H33 119.511 3.00 -4HE C1 C2 H33 120.459 3.00 -4HE C4 C3 C2 119.756 3.00 -4HE C4 C3 H34 120.215 3.00 -4HE C2 C3 H34 120.028 3.00 -4HE CL1 C4 C3 119.613 1.50 -4HE CL1 C4 C5 119.613 1.50 -4HE C3 C4 C5 120.774 1.50 -4HE C4 C5 C6 119.756 3.00 -4HE C4 C5 H35 120.215 3.00 -4HE C6 C5 H35 120.028 3.00 -4HE C5 C6 C1 120.030 2.62 -4HE C5 C6 H36 119.511 3.00 -4HE C1 C6 H36 120.459 3.00 -4HE NA FE ND 89.928 5.674 -4HE NA FE C1 90.521 3.746 -4HE NA FE NB 89.928 5.674 -4HE NA FE NC 175.096 7.507 -4HE ND FE C1 90.521 3.746 -4HE ND FE NB 175.096 7.507 -4HE ND FE NC 89.928 5.674 -4HE C1 FE NB 90.521 3.746 -4HE C1 FE NC 90.521 3.746 -4HE NB FE NC 89.928 5.674 +4HE FE C1 C2 119.9760 5.0 +4HE FE C1 C6 119.9760 5.0 +4HE FE NA C1A 127.3755 5.0 +4HE FE NA C4A 127.3755 5.0 +4HE FE ND C4D 127.3755 5.0 +4HE FE ND C1D 127.3755 5.0 +4HE FE NB C1B 127.1020 5.0 +4HE FE NB C4B 127.1020 5.0 +4HE FE NC C4C 127.1020 5.0 +4HE FE NC C1C 127.1020 5.0 +4HE O2D CGD O1D 124.063 1.82 +4HE O2D CGD CBD 117.968 3.00 +4HE O1D CGD CBD 117.968 3.00 +4HE CGD CBD CAD 114.716 3.00 +4HE CGD CBD H2 108.586 1.50 +4HE CGD CBD H3 108.586 1.50 +4HE CAD CBD H2 108.790 1.50 +4HE CAD CBD H3 108.790 1.50 +4HE H2 CBD H3 107.505 1.50 +4HE CBD CAD C3D 113.932 3.00 +4HE CBD CAD H4 108.631 1.50 +4HE CBD CAD H5 108.631 1.50 +4HE C3D CAD H4 109.001 1.50 +4HE C3D CAD H5 109.001 1.50 +4HE H4 CAD H5 107.419 2.31 +4HE CAD C3D C2D 125.990 1.50 +4HE CAD C3D C4D 125.377 3.00 +4HE C2D C3D C4D 108.632 3.00 +4HE C3D C2D CMD 124.744 3.00 +4HE C3D C2D C1D 108.632 3.00 +4HE CMD C2D C1D 126.624 1.50 +4HE C2D CMD H6 109.572 1.50 +4HE C2D CMD H7 109.572 1.50 +4HE C2D CMD H8 109.572 1.50 +4HE H6 CMD H7 109.322 1.87 +4HE H6 CMD H8 109.322 1.87 +4HE H7 CMD H8 109.322 1.87 +4HE C3D C4D CHA 128.506 3.00 +4HE C3D C4D ND 108.743 1.50 +4HE CHA C4D ND 122.751 3.00 +4HE C4D CHA C1A 124.237 3.00 +4HE C4D CHA H9 117.882 3.00 +4HE C1A CHA H9 117.882 3.00 +4HE C4D ND C1D 105.249 3.00 +4HE C2D C1D ND 108.743 1.50 +4HE C2D C1D CHD 128.506 3.00 +4HE ND C1D CHD 122.751 3.00 +4HE C1D CHD C4C 124.237 3.00 +4HE C1D CHD H10 117.882 3.00 +4HE C4C CHD H10 117.882 3.00 +4HE C1B NB C4B 105.796 3.00 +4HE NB C4B C3B 109.294 2.29 +4HE NB C4B CHC 121.757 3.00 +4HE C3B C4B CHC 128.949 3.00 +4HE C2B C3B C4B 107.432 3.00 +4HE C2B C3B CAB 125.770 3.00 +4HE C4B C3B CAB 126.798 3.00 +4HE C3B CAB CBB 127.109 3.00 +4HE C3B CAB H11 116.019 1.61 +4HE CBB CAB H11 116.872 2.59 +4HE CAB CBB H12 119.970 1.50 +4HE CAB CBB H13 119.970 1.50 +4HE H12 CBB H13 120.061 1.50 +4HE C1B C2B CMB 126.778 1.50 +4HE C1B C2B C3B 108.186 3.00 +4HE CMB C2B C3B 125.036 3.00 +4HE C2B CMB H14 109.572 1.50 +4HE C2B CMB H15 109.572 1.50 +4HE C2B CMB H16 109.572 1.50 +4HE H14 CMB H15 109.322 1.87 +4HE H14 CMB H16 109.322 1.87 +4HE H15 CMB H16 109.322 1.87 +4HE CHB C1B NB 122.477 3.00 +4HE CHB C1B C2B 128.232 3.00 +4HE NB C1B C2B 109.291 1.50 +4HE C4A CHB C1B 124.237 3.00 +4HE C4A CHB H17 117.882 3.00 +4HE C1B CHB H17 117.882 3.00 +4HE C4C NC C1C 105.796 3.00 +4HE CHD C4C NC 121.757 3.00 +4HE CHD C4C C3C 128.949 3.00 +4HE NC C4C C3C 109.294 2.29 +4HE C4C C3C CAC 126.798 3.00 +4HE C4C C3C C2C 107.432 3.00 +4HE CAC C3C C2C 125.770 3.00 +4HE CBC CAC C3C 127.109 3.00 +4HE CBC CAC H18 116.872 2.59 +4HE C3C CAC H18 116.019 1.61 +4HE CAC CBC H19 119.970 1.50 +4HE CAC CBC H20 119.970 1.50 +4HE H19 CBC H20 120.061 1.50 +4HE C3C C2C C1C 108.186 3.00 +4HE C3C C2C CMC 125.036 3.00 +4HE C1C C2C CMC 126.778 1.50 +4HE C2C CMC H21 109.572 1.50 +4HE C2C CMC H22 109.572 1.50 +4HE C2C CMC H23 109.572 1.50 +4HE H21 CMC H22 109.322 1.87 +4HE H21 CMC H23 109.322 1.87 +4HE H22 CMC H23 109.322 1.87 +4HE NC C1C C2C 109.291 1.50 +4HE NC C1C CHC 122.477 3.00 +4HE C2C C1C CHC 128.232 3.00 +4HE C1C CHC C4B 124.237 3.00 +4HE C1C CHC H24 117.882 3.00 +4HE C4B CHC H24 117.882 3.00 +4HE C1A NA C4A 105.249 3.00 +4HE C2A C1A CHA 128.506 3.00 +4HE C2A C1A NA 108.743 1.50 +4HE CHA C1A NA 122.751 3.00 +4HE C3A C4A NA 108.743 1.50 +4HE C3A C4A CHB 128.506 3.00 +4HE NA C4A CHB 122.751 3.00 +4HE CMA C3A C2A 124.744 3.00 +4HE CMA C3A C4A 126.624 1.50 +4HE C2A C3A C4A 108.632 3.00 +4HE C3A CMA H25 109.572 1.50 +4HE C3A CMA H26 109.572 1.50 +4HE C3A CMA H27 109.572 1.50 +4HE H25 CMA H26 109.322 1.87 +4HE H25 CMA H27 109.322 1.87 +4HE H26 CMA H27 109.322 1.87 +4HE CAA C2A C3A 125.990 1.50 +4HE CAA C2A C1A 125.377 3.00 +4HE C3A C2A C1A 108.632 3.00 +4HE C2A CAA CBA 113.932 3.00 +4HE C2A CAA H28 109.001 1.50 +4HE C2A CAA H29 109.001 1.50 +4HE CBA CAA H28 108.631 1.50 +4HE CBA CAA H29 108.631 1.50 +4HE H28 CAA H29 107.419 2.31 +4HE CAA CBA CGA 114.716 3.00 +4HE CAA CBA H30 108.790 1.50 +4HE CAA CBA H31 108.790 1.50 +4HE CGA CBA H30 108.586 1.50 +4HE CGA CBA H31 108.586 1.50 +4HE H30 CBA H31 107.505 1.50 +4HE CBA CGA O2A 117.968 3.00 +4HE CBA CGA O1A 117.968 3.00 +4HE O2A CGA O1A 124.063 1.82 +4HE C2 C1 C6 120.048 3.00 +4HE C3 C2 C1 120.048 1.50 +4HE C3 C2 H33 119.278 1.50 +4HE C1 C2 H33 120.674 1.50 +4HE C4 C3 C2 119.272 1.50 +4HE C4 C3 H34 120.307 1.50 +4HE C2 C3 H34 120.421 1.50 +4HE CL1 C4 C3 119.344 1.50 +4HE CL1 C4 C5 119.344 1.50 +4HE C3 C4 C5 121.312 1.50 +4HE C4 C5 C6 119.272 1.50 +4HE C4 C5 H35 120.307 1.50 +4HE C6 C5 H35 120.421 1.50 +4HE C5 C6 C1 120.048 1.50 +4HE C5 C6 H36 119.278 1.50 +4HE C1 C6 H36 120.674 1.50 +4HE NA FE ND 89.93 5.67 +4HE NA FE C1 90.52 3.75 +4HE NA FE NB 89.93 5.67 +4HE NA FE NC 175.1 7.51 +4HE ND FE C1 90.52 3.75 +4HE ND FE NB 175.1 7.51 +4HE ND FE NC 89.93 5.67 +4HE C1 FE NB 90.52 3.75 +4HE C1 FE NC 90.52 3.75 +4HE NB FE NC 89.93 5.67 loop_ _chem_comp_tor.comp_id @@ -471,88 +480,80 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4HE const_67 C2D C1D ND C4D 0.000 0.0 1 -4HE sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 -4HE sp2_sp2_92 ND C1D CHD H10 180.000 5.0 2 -4HE sp2_sp2_97 C3C C4C CHD C1D 180.000 5.0 2 -4HE sp2_sp2_100 NC C4C CHD H10 180.000 5.0 2 -4HE const_101 C3B C4B NB C1B 0.000 0.0 1 -4HE const_15 C2B C1B NB C4B 0.000 0.0 1 -4HE const_25 C2B C3B C4B NB 0.000 0.0 1 -4HE const_28 CAB C3B C4B CHC 0.000 0.0 1 -4HE sp2_sp2_117 C3B C4B CHC C1C 180.000 5.0 2 -4HE sp2_sp2_120 NB C4B CHC H24 180.000 5.0 2 -4HE sp2_sp2_121 C2B C3B CAB CBB 180.000 5.0 2 -4HE sp2_sp2_124 C4B C3B CAB H11 180.000 5.0 2 -4HE const_21 C1B C2B C3B C4B 0.000 0.0 1 -4HE const_24 CMB C2B C3B CAB 0.000 0.0 1 -4HE sp2_sp2_125 C3B CAB CBB H12 180.000 5.0 2 -4HE sp2_sp2_128 H11 CAB CBB H13 180.000 5.0 2 -4HE sp2_sp3_37 C1B C2B CMB H14 150.000 20.0 6 -4HE const_17 NB C1B C2B C3B 0.000 0.0 1 -4HE const_20 CHB C1B C2B CMB 0.000 0.0 1 -4HE sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 -4HE sp2_sp2_93 C2B C1B CHB C4A 180.000 5.0 2 -4HE sp2_sp2_96 NB C1B CHB H17 180.000 5.0 2 -4HE sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 -4HE sp2_sp2_88 NA C4A CHB H17 180.000 5.0 2 -4HE const_45 C3C C4C NC C1C 0.000 0.0 1 -4HE const_103 C2C C1C NC C4C 0.000 0.0 1 -4HE const_47 C2C C3C C4C NC 0.000 0.0 1 -4HE const_50 CAC C3C C4C CHD 0.000 0.0 1 -4HE sp2_sp2_109 C4C C3C CAC CBC 180.000 5.0 2 -4HE sp2_sp2_112 C2C C3C CAC H18 180.000 5.0 2 -4HE const_51 C1C C2C C3C C4C 0.000 0.0 1 -4HE const_54 CMC C2C C3C CAC 0.000 0.0 1 -4HE sp2_sp2_105 C3C CAC CBC H19 180.000 5.0 2 -4HE sp2_sp2_108 H18 CAC CBC H20 180.000 5.0 2 -4HE sp2_sp3_43 C3C C2C CMC H21 150.000 20.0 6 -4HE const_55 NC C1C C2C C3C 0.000 0.0 1 -4HE const_58 CHC C1C C2C CMC 0.000 0.0 1 -4HE sp2_sp2_113 C2C C1C CHC C4B 180.000 5.0 2 -4HE sp2_sp2_116 NC C1C CHC H24 180.000 5.0 2 -4HE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -4HE const_83 C3A C4A NA C1A 0.000 0.0 1 -4HE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -4HE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -4HE const_11 C2A C3A C4A NA 0.000 0.0 1 -4HE const_14 CMA C3A C4A CHB 0.000 0.0 1 -4HE sp2_sp3_19 C2A C3A CMA H25 150.000 20.0 6 -4HE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -4HE const_10 CAA C2A C3A CMA 0.000 0.0 1 -4HE sp2_sp3_14 C3A C2A CAA CBA -90.000 20.0 6 -4HE sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -4HE sp2_sp3_32 O2A CGA CBA CAA 120.000 20.0 6 -4HE sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -4HE other_tor_1 C6 C1 C2 C3 0.000 20.0 1 -4HE other_tor_3 C2 C1 C6 C5 0.000 20.0 1 -4HE sp2_sp2_29 C1 C2 C3 C4 0.000 5.0 1 -4HE sp2_sp2_32 H33 C2 C3 H34 0.000 5.0 1 -4HE sp2_sp2_33 C2 C3 C4 C5 0.000 5.0 1 -4HE sp2_sp2_36 H34 C3 C4 CL1 0.000 5.0 1 -4HE sp2_sp2_37 C3 C4 C5 C6 0.000 5.0 1 -4HE sp2_sp2_40 CL1 C4 C5 H35 0.000 5.0 1 -4HE sp2_sp2_41 C4 C5 C6 C1 0.000 5.0 1 -4HE sp2_sp2_44 H35 C5 C6 H36 0.000 5.0 1 -4HE sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 -4HE const_59 C1D C2D C3D C4D 0.000 0.0 1 -4HE const_62 CMD C2D C3D CAD 0.000 0.0 1 -4HE const_71 C2D C3D C4D ND 0.000 0.0 1 -4HE const_74 CAD C3D C4D CHA 0.000 0.0 1 -4HE const_63 ND C1D C2D C3D 0.000 0.0 1 -4HE const_66 CHD C1D C2D CMD 0.000 0.0 1 -4HE sp2_sp3_25 C3D C2D CMD H6 150.000 20.0 6 -4HE const_69 C3D C4D ND C1D 0.000 0.0 1 -4HE sp2_sp2_75 C3D C4D CHA C1A 180.000 5.0 2 -4HE sp2_sp2_78 ND C4D CHA H9 180.000 5.0 2 -4HE sp2_sp2_79 C2A C1A CHA C4D 180.000 5.0 2 -4HE sp2_sp2_82 NA C1A CHA H9 180.000 5.0 2 +4HE const_0 CHD C1D ND C4D 180.000 0.0 1 +4HE sp2_sp2_1 C2D C1D CHD C4C 180.000 5.0 2 +4HE sp2_sp2_2 NC C4C CHD C1D 0.000 5.0 2 +4HE const_1 CHC C4B NB C1B 180.000 0.0 1 +4HE const_2 CHB C1B NB C4B 180.000 0.0 1 +4HE const_3 CAB C3B C4B CHC 0.000 0.0 1 +4HE sp2_sp2_3 NB C4B CHC C1C 0.000 5.0 2 +4HE sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +4HE const_4 CMB C2B C3B CAB 0.000 0.0 1 +4HE sp2_sp2_5 C3B CAB CBB H12 180.000 5.0 2 +4HE sp2_sp3_1 C1B C2B CMB H14 150.000 20.0 6 +4HE const_5 CHB C1B C2B CMB 0.000 0.0 1 +4HE sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 +4HE sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +4HE sp2_sp2_7 C3A C4A CHB C1B 180.000 5.0 2 +4HE const_6 CHD C4C NC C1C 180.000 0.0 1 +4HE const_7 CHC C1C NC C4C 180.000 0.0 1 +4HE const_8 CAC C3C C4C CHD 0.000 0.0 1 +4HE sp2_sp2_8 C4C C3C CAC CBC 180.000 5.0 2 +4HE const_9 CMC C2C C3C CAC 0.000 0.0 1 +4HE sp2_sp2_9 C3C CAC CBC H19 180.000 5.0 2 +4HE sp2_sp3_3 C3C C2C CMC H21 150.000 20.0 6 +4HE const_10 CHC C1C C2C CMC 0.000 0.0 1 +4HE sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +4HE const_11 CHA C1A NA C4A 180.000 0.0 1 +4HE const_12 CHB C4A NA C1A 180.000 0.0 1 +4HE const_13 CHA C1A C2A CAA 0.000 0.0 1 +4HE const_14 CMA C3A C4A CHB 0.000 0.0 1 +4HE sp2_sp3_4 C2A C3A CMA H25 150.000 20.0 6 +4HE const_15 CAA C2A C3A CMA 0.000 0.0 1 +4HE sp2_sp3_5 C3A C2A CAA CBA -90.000 20.0 6 +4HE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +4HE sp2_sp3_6 O2A CGA CBA CAA 120.000 20.0 6 +4HE sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +4HE const_16 C6 C1 C2 C3 0.000 0.0 1 +4HE const_17 C2 C1 C6 C5 0.000 0.0 1 +4HE const_18 C1 C2 C3 C4 0.000 0.0 1 +4HE const_19 C2 C3 C4 CL1 180.000 0.0 1 +4HE const_20 CL1 C4 C5 C6 180.000 0.0 1 +4HE const_21 C4 C5 C6 C1 0.000 0.0 1 +4HE sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +4HE const_22 CMD C2D C3D CAD 0.000 0.0 1 +4HE const_23 CAD C3D C4D CHA 0.000 0.0 1 +4HE const_24 CHD C1D C2D CMD 0.000 0.0 1 +4HE sp2_sp3_8 C3D C2D CMD H6 150.000 20.0 6 +4HE const_25 CHA C4D ND C1D 180.000 0.0 1 +4HE sp2_sp2_11 C3D C4D CHA C1A 180.000 5.0 2 +4HE sp2_sp2_12 C2A C1A CHA C4D 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +4HE plan-16 FE 0.060 +4HE plan-16 C1 0.060 +4HE plan-16 C2 0.060 +4HE plan-16 C6 0.060 +4HE plan-17 FE 0.060 +4HE plan-17 NA 0.060 +4HE plan-17 C1A 0.060 +4HE plan-17 C4A 0.060 +4HE plan-18 FE 0.060 +4HE plan-18 ND 0.060 +4HE plan-18 C4D 0.060 +4HE plan-18 C1D 0.060 +4HE plan-19 FE 0.060 +4HE plan-19 NB 0.060 +4HE plan-19 C1B 0.060 +4HE plan-19 C4B 0.060 +4HE plan-20 FE 0.060 +4HE plan-20 NC 0.060 +4HE plan-20 C4C 0.060 +4HE plan-20 C1C 0.060 4HE plan-1 C1D 0.020 4HE plan-1 C2D 0.020 4HE plan-1 C3D 0.020 @@ -589,66 +590,57 @@ _chem_comp_plane_atom.dist_esd 4HE plan-4 CHB 0.020 4HE plan-4 CMA 0.020 4HE plan-4 NA 0.020 -4HE plan-5 CBD 0.020 -4HE plan-5 CGD 0.020 -4HE plan-5 O1D 0.020 -4HE plan-5 O2D 0.020 -4HE plan-6 C1A 0.020 -4HE plan-6 C4D 0.020 -4HE plan-6 CHA 0.020 -4HE plan-6 H9 0.020 -4HE plan-7 C1D 0.020 -4HE plan-7 C4C 0.020 -4HE plan-7 CHD 0.020 -4HE plan-7 H10 0.020 -4HE plan-8 C3B 0.020 -4HE plan-8 CAB 0.020 -4HE plan-8 CBB 0.020 -4HE plan-8 H11 0.020 +4HE plan-5 C1 0.020 +4HE plan-5 C2 0.020 +4HE plan-5 C3 0.020 +4HE plan-5 C4 0.020 +4HE plan-5 C5 0.020 +4HE plan-5 C6 0.020 +4HE plan-5 CL1 0.020 +4HE plan-5 H33 0.020 +4HE plan-5 H34 0.020 +4HE plan-5 H35 0.020 +4HE plan-5 H36 0.020 +4HE plan-6 CBD 0.020 +4HE plan-6 CGD 0.020 +4HE plan-6 O1D 0.020 +4HE plan-6 O2D 0.020 +4HE plan-7 C1A 0.020 +4HE plan-7 C4D 0.020 +4HE plan-7 CHA 0.020 +4HE plan-7 H9 0.020 +4HE plan-8 C1D 0.020 +4HE plan-8 C4C 0.020 +4HE plan-8 CHD 0.020 +4HE plan-8 H10 0.020 +4HE plan-9 C3B 0.020 4HE plan-9 CAB 0.020 4HE plan-9 CBB 0.020 -4HE plan-9 H12 0.020 -4HE plan-9 H13 0.020 -4HE plan-10 C1B 0.020 -4HE plan-10 C4A 0.020 -4HE plan-10 CHB 0.020 -4HE plan-10 H17 0.020 -4HE plan-11 C3C 0.020 -4HE plan-11 CAC 0.020 -4HE plan-11 CBC 0.020 -4HE plan-11 H18 0.020 +4HE plan-9 H11 0.020 +4HE plan-10 CAB 0.020 +4HE plan-10 CBB 0.020 +4HE plan-10 H12 0.020 +4HE plan-10 H13 0.020 +4HE plan-11 C1B 0.020 +4HE plan-11 C4A 0.020 +4HE plan-11 CHB 0.020 +4HE plan-11 H17 0.020 +4HE plan-12 C3C 0.020 4HE plan-12 CAC 0.020 4HE plan-12 CBC 0.020 -4HE plan-12 H19 0.020 -4HE plan-12 H20 0.020 -4HE plan-13 C1C 0.020 -4HE plan-13 C4B 0.020 -4HE plan-13 CHC 0.020 -4HE plan-13 H24 0.020 -4HE plan-14 CBA 0.020 -4HE plan-14 CGA 0.020 -4HE plan-14 O1A 0.020 -4HE plan-14 O2A 0.020 -4HE plan-15 C1 0.020 -4HE plan-15 C2 0.020 -4HE plan-15 C3 0.020 -4HE plan-15 H33 0.020 -4HE plan-16 C2 0.020 -4HE plan-16 C3 0.020 -4HE plan-16 C4 0.020 -4HE plan-16 H34 0.020 -4HE plan-17 C3 0.020 -4HE plan-17 C4 0.020 -4HE plan-17 C5 0.020 -4HE plan-17 CL1 0.020 -4HE plan-18 C4 0.020 -4HE plan-18 C5 0.020 -4HE plan-18 C6 0.020 -4HE plan-18 H35 0.020 -4HE plan-19 C1 0.020 -4HE plan-19 C5 0.020 -4HE plan-19 C6 0.020 -4HE plan-19 H36 0.020 +4HE plan-12 H18 0.020 +4HE plan-13 CAC 0.020 +4HE plan-13 CBC 0.020 +4HE plan-13 H19 0.020 +4HE plan-13 H20 0.020 +4HE plan-14 C1C 0.020 +4HE plan-14 C4B 0.020 +4HE plan-14 CHC 0.020 +4HE plan-14 H24 0.020 +4HE plan-15 CBA 0.020 +4HE plan-15 CGA 0.020 +4HE plan-15 O1A 0.020 +4HE plan-15 O2A 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -675,26 +667,20 @@ _chem_comp_ring_atom.is_aromatic_ring 4HE ring-4 C4A YES 4HE ring-4 C3A YES 4HE ring-4 C2A YES -4HE ring-5 C1 NO -4HE ring-5 C2 NO -4HE ring-5 C3 NO -4HE ring-5 C4 NO -4HE ring-5 C5 NO -4HE ring-5 C6 NO +4HE ring-5 C1 YES +4HE ring-5 C2 YES +4HE ring-5 C3 YES +4HE ring-5 C4 YES +4HE ring-5 C5 YES +4HE ring-5 C6 YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -4HE acedrg 289 "dictionary generator" -4HE acedrg_database 12 "data source" -4HE rdkit 2019.09.1 "Chemoinformatics tool" -4HE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4HE servalcat 0.4.62 'optimization tool' +4HE acedrg 311 'dictionary generator' +4HE 'acedrg_database' 12 'data source' +4HE rdkit 2019.09.1 'Chemoinformatics tool' +4HE servalcat 0.4.93 'optimization tool' +4HE metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4IR.cif b/4/4IR.cif index 82a2d2a68d..240d835964 100644 --- a/4/4IR.cif +++ b/4/4IR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 4IR 4IR . NON-POLYMER 82 40 . data_comp_4IR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,89 +20,89 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4IR IR1 IR1 IR IR 2.00 28.886 26.387 -16.013 -4IR CL1 CL1 CL CL -1 28.169 28.255 -15.990 -4IR C1 C1 C CR5 0 16.557 29.877 -7.910 -4IR N1 N1 N NH1 0 17.705 29.801 -7.213 -4IR O1 O1 O O 0 15.466 30.277 -7.478 -4IR S1 S1 S S2 0 18.275 26.659 -8.354 -4IR C2 C2 C CH1 0 18.801 29.241 -7.973 -4IR N2 N2 N NH1 0 16.803 29.450 -9.162 -4IR O2 O2 O O 0 18.810 25.479 -15.550 -4IR S2 S2 S S3 0 25.601 26.044 -16.636 -4IR C3 C3 C CH2 0 19.246 27.869 -7.466 -4IR N3 N3 N NH1 0 20.358 24.336 -14.309 -4IR O3 O3 O O 0 25.954 24.999 -17.551 -4IR C4 C4 C CH1 0 18.188 29.093 -9.391 -4IR N4 N4 N N31 0 26.774 26.093 -15.521 -4IR O4 O4 O O 0 25.454 27.378 -17.142 -4IR C5 C5 C CH1 0 18.456 27.629 -9.882 -4IR N5 N5 N N32 0 28.903 26.846 -13.927 -4IR C6 C6 C CH2 0 17.609 27.061 -11.024 -4IR C7 C7 C CH2 0 18.136 25.773 -11.669 -4IR C8 C8 C CH2 0 17.316 25.258 -12.862 -4IR C9 C9 C CH2 0 17.982 24.178 -13.713 -4IR C10 C10 C C 0 19.079 24.715 -14.614 -4IR C11 C11 C CR6 0 21.583 24.765 -14.887 -4IR C12 C12 C CR16 0 21.802 26.088 -15.266 -4IR C13 C13 C CR16 0 23.010 26.476 -15.803 -4IR C14 C14 C CR16 0 22.638 23.860 -14.982 -4IR C15 C15 C CR16 0 23.843 24.241 -15.534 -4IR C16 C16 C CR6 0 24.045 25.559 -15.920 -4IR C17 C17 C CR5 0 31.020 26.315 -16.399 -4IR C18 C18 C CR5 0 30.533 25.003 -16.121 -4IR C19 C19 C CR5 0 29.583 24.656 -17.132 -4IR C20 C20 C CR5 -1 29.473 25.763 -18.029 -4IR C21 C21 C CR5 0 30.360 26.790 -17.575 -4IR C22 C22 C CH3 0 32.031 27.083 -15.589 -4IR C23 C23 C CH3 0 30.937 24.117 -14.973 -4IR C24 C24 C CH3 0 28.856 23.339 -17.199 -4IR C25 C25 C CH3 0 28.631 25.894 -19.270 -4IR C26 C26 C CH3 0 30.556 28.107 -18.280 -4IR C27 C27 C CH2 0 26.556 26.087 -14.062 -4IR C28 C28 C CH2 0 27.845 26.074 -13.273 -4IR HN1 HN1 H H 0 17.761 30.054 -6.390 -4IR H2 H2 H H 0 19.562 29.870 -7.986 -4IR HN2 HN2 H H 0 16.181 29.419 -9.760 -4IR H3 H3 H H 0 20.211 27.733 -7.641 -4IR H3A H3A H H 0 19.088 27.792 -6.492 -4IR HN3 HN3 H H 0 20.452 23.666 -13.742 -4IR H4 H4 H H 0 18.600 29.741 -10.011 -4IR HN4 HN4 H H 0 27.492 25.710 -15.795 -4IR H5 H5 H H 0 19.415 27.578 -10.163 -4IR HN5 HN5 H H 0 28.793 27.704 -13.761 -4IR HN5A HN5A H H 0 29.685 26.615 -13.595 -4IR H6 H6 H H 0 17.530 27.747 -11.722 -4IR H6A H6A H H 0 16.706 26.889 -10.682 -4IR H7 H7 H H 0 18.165 25.066 -10.988 -4IR H7A H7A H H 0 19.061 25.925 -11.967 -4IR H8 H8 H H 0 17.100 26.020 -13.445 -4IR H8A H8A H H 0 16.466 24.906 -12.519 -4IR H9 H9 H H 0 17.296 23.756 -14.274 -4IR H9A H9A H H 0 18.347 23.484 -13.123 -4IR H12 H12 H H 0 21.109 26.716 -15.184 -4IR H13 H13 H H 0 23.132 27.364 -16.074 -4IR H14 H14 H H 0 22.506 22.965 -14.724 -4IR H15 H15 H H 0 24.536 23.616 -15.617 -4IR H22 H22 H H 0 32.588 27.618 -16.176 -4IR H22A H22A H H 0 32.599 26.471 -15.095 -4IR H22B H22B H H 0 31.570 27.667 -14.965 -4IR H23 H23 H H 0 30.170 23.618 -14.651 -4IR H23A H23A H H 0 31.284 24.653 -14.243 -4IR H23B H23B H H 0 31.623 23.496 -15.268 -4IR H24 H24 H H 0 28.111 23.397 -17.816 -4IR H24A H24A H H 0 28.513 23.106 -16.321 -4IR H24B H24B H H 0 29.466 22.646 -17.500 -4IR H25 H25 H H 0 28.105 26.709 -19.228 -4IR H25A H25A H H 0 28.029 25.139 -19.351 -4IR H25B H25B H H 0 29.207 25.925 -20.052 -4IR H26 H26 H H 0 30.746 27.951 -19.220 -4IR H26A H26A H H 0 31.301 28.591 -17.892 -4IR H26B H26B H H 0 29.754 28.646 -18.207 -4IR H27 H27 H H 0 26.036 25.295 -13.818 -4IR H27A H27A H H 0 26.042 26.881 -13.811 -4IR H28 H28 H H 0 27.678 26.448 -12.379 -4IR H28A H28A H H 0 28.144 25.144 -13.161 +4IR IR1 IR1 IR IR 2.00 29.041 26.188 -16.142 +4IR CL1 CL1 CL CL -1 28.756 28.576 -15.954 +4IR C1 C1 C CR5 0 15.398 29.545 -8.480 +4IR N1 N1 N NH1 0 16.414 29.714 -7.615 +4IR O1 O1 O O 0 14.196 29.729 -8.237 +4IR S1 S1 S S2 0 17.775 26.734 -8.375 +4IR C2 C2 C CH1 0 17.706 29.385 -8.177 +4IR N2 N2 N NH1 0 15.915 29.149 -9.657 +4IR O2 O2 O O 0 19.109 25.474 -15.215 +4IR S2 S2 S S3 0 25.963 26.937 -15.288 +4IR C3 C3 C CH2 0 18.362 28.180 -7.503 +4IR N3 N3 N NH1 0 20.738 24.198 -14.240 +4IR O3 O3 O O 0 25.968 27.276 -16.681 +4IR C4 C4 C CH1 0 17.359 29.033 -9.648 +4IR N4 N4 N N31 1 27.198 25.913 -15.044 +4IR O4 O4 O O 0 26.062 28.000 -14.328 +4IR C5 C5 C CH1 0 17.946 27.610 -9.961 +4IR N5 N5 N N32 1 29.864 26.460 -14.194 +4IR C6 C6 C CH2 0 17.347 26.806 -11.119 +4IR C7 C7 C CH2 0 18.157 25.600 -11.612 +4IR C8 C8 C CH2 0 17.505 24.813 -12.765 +4IR C9 C9 C CH2 0 18.413 23.872 -13.560 +4IR C10 C10 C C 0 19.439 24.572 -14.435 +4IR C11 C11 C CR6 0 21.958 24.888 -14.481 +4IR C12 C12 C CR16 0 22.042 26.265 -14.685 +4IR C13 C13 C CR16 0 23.259 26.871 -14.917 +4IR C14 C14 C CR16 0 23.128 24.134 -14.552 +4IR C15 C15 C CR16 0 24.344 24.737 -14.794 +4IR C16 C16 C CR6 0 24.417 26.112 -14.973 +4IR C17 C17 C CR5 0 30.685 26.076 -17.546 +4IR C18 C18 C CR5 0 30.567 24.832 -16.845 +4IR C19 C19 C CR5 0 29.280 24.280 -17.136 +4IR C20 C20 C CR5 -1 28.599 25.183 -18.013 +4IR C21 C21 C CR5 0 29.467 26.290 -18.266 +4IR C22 C22 C CH3 0 31.868 27.007 -17.522 +4IR C23 C23 C CH3 0 31.605 24.179 -15.972 +4IR C24 C24 C CH3 0 28.762 22.961 -16.626 +4IR C25 C25 C CH3 0 27.224 24.985 -18.594 +4IR C26 C26 C CH3 0 29.111 27.460 -19.144 +4IR C27 C27 C CH2 0 27.656 25.594 -13.681 +4IR C28 C28 C CH2 0 28.767 26.504 -13.235 +4IR HN1 HN1 H H 0 16.290 29.993 -6.808 +4IR H2 H2 H H 0 18.303 30.171 -8.139 +4IR HN2 HN2 H H 0 15.413 28.998 -10.342 +4IR H3 H3 H H 0 19.348 28.244 -7.563 +4IR H3A H3A H H 0 18.105 28.136 -6.548 +4IR HN3 HN3 H H 0 20.856 23.378 -13.932 +4IR H4 H4 H H 0 17.748 29.702 -10.260 +4IR HN4 HN4 H H 0 27.062 25.207 -15.492 +4IR H5 H5 H H 0 18.924 27.722 -10.142 +4IR HN5 HN5 H H 0 30.339 27.201 -14.142 +4IR HN5A HN5A H H 0 30.400 25.807 -13.961 +4IR H6 H6 H H 0 17.213 27.414 -11.878 +4IR H6A H6A H H 0 16.461 26.489 -10.842 +4IR H7 H7 H H 0 18.301 24.984 -10.861 +4IR H7A H7A H H 0 19.042 25.913 -11.904 +4IR H8 H8 H H 0 17.105 25.455 -13.394 +4IR H8A H8A H H 0 16.767 24.286 -12.389 +4IR H9 H9 H H 0 17.851 23.308 -14.133 +4IR H9A H9A H H 0 18.874 23.278 -12.929 +4IR H12 H12 H H 0 21.268 26.791 -14.637 +4IR H13 H13 H H 0 23.301 27.799 -15.040 +4IR H14 H14 H H 0 23.090 23.203 -14.428 +4IR H15 H15 H H 0 25.118 24.214 -14.829 +4IR H22 H22 H H 0 31.985 27.415 -18.395 +4IR H22A H22A H H 0 32.675 26.518 -17.298 +4IR H22B H22B H H 0 31.721 27.702 -16.860 +4IR H23 H23 H H 0 31.183 23.787 -15.191 +4IR H23A H23A H H 0 32.255 24.834 -15.674 +4IR H23B H23B H H 0 32.060 23.483 -16.474 +4IR H24 H24 H H 0 27.792 22.959 -16.623 +4IR H24A H24A H H 0 29.071 22.810 -15.718 +4IR H24B H24B H H 0 29.082 22.244 -17.197 +4IR H25 H25 H H 0 26.822 25.840 -18.810 +4IR H25A H25A H H 0 26.654 24.533 -17.952 +4IR H25B H25B H H 0 27.286 24.447 -19.400 +4IR H26 H26 H H 0 28.820 27.138 -20.013 +4IR H26A H26A H H 0 29.879 28.039 -19.267 +4IR H26B H26B H H 0 28.391 27.966 -18.737 +4IR H27 H27 H H 0 27.976 24.669 -13.657 +4IR H27A H27A H H 0 26.907 25.679 -13.056 +4IR H28 H28 H H 0 28.425 27.422 -13.160 +4IR H28A H28A H H 0 29.086 26.216 -12.351 loop_ _chem_comp_acedrg.comp_id @@ -202,14 +201,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4IR IR1 CL1 SING n 2.0 0.01 2.0 0.01 -4IR IR1 N4 SING n 2.01 0.06 2.01 0.06 -4IR IR1 N5 SING n 2.02 0.06 2.02 0.06 -4IR IR1 C21 SING n 2.17 0.03 2.17 0.03 -4IR IR1 C17 SING n 2.18 0.03 2.18 0.03 -4IR IR1 C18 SING n 2.17 0.03 2.17 0.03 -4IR IR1 C19 SING n 2.18 0.03 2.18 0.03 -4IR IR1 C20 SING n 2.18 0.03 2.18 0.03 +4IR IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +4IR IR1 N4 SINGLE n 2.11 0.03 2.11 0.03 +4IR IR1 N5 SINGLE n 2.11 0.03 2.11 0.03 +4IR IR1 C21 SINGLE n 2.17 0.02 2.17 0.02 +4IR IR1 C17 SINGLE n 2.17 0.02 2.17 0.02 +4IR IR1 C18 SINGLE n 2.16 0.02 2.16 0.02 +4IR IR1 C19 SINGLE n 2.16 0.02 2.16 0.02 +4IR IR1 C20 SINGLE n 2.17 0.02 2.17 0.02 4IR C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 4IR C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 4IR C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 @@ -301,6 +300,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +4IR IR1 N4 S2 109.47 5.0 +4IR IR1 N4 C27 109.47 5.0 +4IR IR1 N4 HN4 109.47 5.0 4IR IR1 N5 C28 109.47 5.0 4IR IR1 N5 HN5 109.47 5.0 4IR IR1 N5 HN5A 109.47 5.0 @@ -455,27 +457,34 @@ _chem_comp_angle.value_angle_esd 4IR C27 C28 H28 109.031 1.50 4IR C27 C28 H28A 109.031 1.50 4IR H28 C28 H28A 107.773 2.83 -4IR N4 IR1 C17 168.614 9.438 -4IR N4 IR1 C18 140.25 9.573 -4IR N4 IR1 C19 111.327 5.985 -4IR N4 IR1 C20 109.28 6.143 -4IR N4 IR1 C21 135.746 10.573 -4IR N4 IR1 N5 78.894 2.363 -4IR C17 IR1 C18 38.385 0.584 -4IR C17 IR1 C19 64.516 0.791 -4IR C17 IR1 C20 64.52 0.77 -4IR C17 IR1 C21 38.435 0.583 -4IR C17 IR1 N5 106.054 4.476 -4IR C18 IR1 C19 38.739 0.93 -4IR C18 IR1 C20 64.445 0.77 -4IR C18 IR1 C21 64.38 0.623 -4IR C18 IR1 N5 120.136 9.6 -4IR C19 IR1 C20 38.209 0.578 -4IR C19 IR1 C21 64.411 0.726 -4IR C19 IR1 N5 153.942 10.974 -4IR C20 IR1 C21 38.684 0.878 -4IR C20 IR1 N5 157.271 12.609 -4IR C21 IR1 N5 122.28 10.635 +4IR CL1 IR1 N4 86.27 2.64 +4IR CL1 IR1 N5 86.27 2.64 +4IR CL1 IR1 C21 94.52 2.28 +4IR CL1 IR1 C17 111.17 12.52 +4IR CL1 IR1 C18 145.97 12.67 +4IR CL1 IR1 C19 145.97 12.67 +4IR CL1 IR1 C20 111.17 12.52 +4IR N4 IR1 N5 78.26 4.59 +4IR N4 IR1 C21 140.73 14.89 +4IR N4 IR1 C17 157.13 8.39 +4IR N4 IR1 C18 126.13 14.11 +4IR N4 IR1 C19 101.72 5.35 +4IR N4 IR1 C20 108.37 9.0 +4IR N5 IR1 C21 140.73 14.89 +4IR N5 IR1 C17 108.37 9.0 +4IR N5 IR1 C18 101.72 5.35 +4IR N5 IR1 C19 126.13 14.11 +4IR N5 IR1 C20 157.13 8.39 +4IR C21 IR1 C17 38.6 0.64 +4IR C21 IR1 C18 64.78 0.71 +4IR C21 IR1 C19 64.78 0.71 +4IR C21 IR1 C20 38.6 0.64 +4IR C17 IR1 C18 38.79 0.64 +4IR C17 IR1 C19 64.97 0.79 +4IR C17 IR1 C20 64.86 0.6 +4IR C18 IR1 C19 38.82 0.56 +4IR C18 IR1 C20 64.97 0.79 +4IR C19 IR1 C20 38.79 0.64 loop_ _chem_comp_tor.comp_id @@ -487,58 +496,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4IR sp2_sp2_45 C9 C10 N3 C11 180.000 5.0 2 -4IR sp2_sp2_48 O2 C10 N3 HN3 180.000 5.0 2 -4IR sp2_sp2_49 C12 C11 N3 C10 180.000 5.0 2 -4IR sp2_sp2_52 C14 C11 N3 HN3 180.000 5.0 2 -4IR sp3_sp3_23 C2 C4 C5 C6 60.000 10.0 3 -4IR sp3_sp3_40 C28 C27 N4 S2 180.000 10.0 3 -4IR sp3_sp3_46 S1 C5 C6 C7 180.000 10.0 3 -4IR sp3_sp3_55 C27 C28 N5 HN5 180.000 10.0 3 -4IR sp3_sp3_61 C5 C6 C7 C8 180.000 10.0 3 -4IR sp3_sp3_70 C6 C7 C8 C9 180.000 10.0 3 -4IR sp3_sp3_79 C7 C8 C9 C10 180.000 10.0 3 -4IR sp2_sp2_37 N2 C1 N1 C2 0.000 5.0 1 -4IR sp2_sp2_40 O1 C1 N1 HN1 0.000 5.0 1 -4IR sp2_sp2_41 N1 C1 N2 C4 0.000 5.0 1 -4IR sp2_sp2_44 O1 C1 N2 HN2 0.000 5.0 1 -4IR sp2_sp3_20 O2 C10 C9 C8 120.000 20.0 6 -4IR const_sp2_sp2_1 C14 C11 C12 C13 0.000 0.0 1 -4IR const_sp2_sp2_4 N3 C11 C12 H12 0.000 0.0 1 -4IR const_53 C12 C11 C14 C15 0.000 0.0 1 -4IR const_56 N3 C11 C14 H14 0.000 0.0 1 -4IR const_sp2_sp2_5 C11 C12 C13 C16 0.000 0.0 1 -4IR const_sp2_sp2_8 H12 C12 C13 H13 0.000 0.0 1 -4IR const_sp2_sp2_9 C12 C13 C16 C15 0.000 0.0 1 -4IR const_12 H13 C13 C16 S2 0.000 0.0 1 -4IR const_17 C11 C14 C15 C16 0.000 0.0 1 -4IR const_20 H14 C14 C15 H15 0.000 0.0 1 -4IR const_13 C14 C15 C16 C13 0.000 0.0 1 -4IR const_16 H15 C15 C16 S2 0.000 0.0 1 -4IR const_21 C21 C17 C18 C19 0.000 0.0 1 -4IR const_24 C22 C17 C18 C23 0.000 0.0 1 -4IR const_57 C18 C17 C21 C20 0.000 0.0 1 -4IR const_60 C22 C17 C21 C26 0.000 0.0 1 -4IR sp2_sp3_25 C18 C17 C22 H22 150.000 20.0 6 -4IR const_25 C17 C18 C19 C20 0.000 0.0 1 -4IR const_28 C23 C18 C19 C24 0.000 0.0 1 -4IR sp2_sp3_31 C17 C18 C23 H23 150.000 20.0 6 -4IR sp2_sp3_2 C1 N1 C2 C3 120.000 20.0 6 -4IR const_29 C18 C19 C20 C21 0.000 0.0 1 -4IR const_32 C24 C19 C20 C25 0.000 0.0 1 -4IR sp2_sp3_37 C18 C19 C24 H24 150.000 20.0 6 -4IR const_33 C19 C20 C21 C17 0.000 0.0 1 -4IR const_36 C25 C20 C21 C26 0.000 0.0 1 -4IR sp2_sp3_43 C19 C20 C25 H25 150.000 20.0 6 -4IR sp2_sp3_49 C17 C21 C26 H26 150.000 20.0 6 -4IR sp3_sp3_88 N4 C27 C28 N5 180.000 10.0 3 -4IR sp3_sp3_32 C6 C5 S1 C3 60.000 10.0 3 -4IR sp3_sp3_10 C2 C3 S1 C5 60.000 10.0 3 -4IR sp3_sp3_1 N1 C2 C4 N2 60.000 10.0 3 -4IR sp3_sp3_16 N1 C2 C3 S1 180.000 10.0 3 -4IR sp2_sp3_7 C1 N2 C4 C2 0.000 20.0 6 -4IR sp3_sp3_38 C27 N4 S2 O3 180.000 10.0 3 -4IR sp2_sp3_13 C13 C16 S2 O3 150.000 20.0 6 +4IR sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +4IR sp2_sp2_2 C12 C11 N3 C10 180.000 5.0 2 +4IR sp3_sp3_1 C2 C4 C5 C6 60.000 10.0 3 +4IR sp3_sp3_2 C28 C27 N4 S2 180.000 10.0 3 +4IR sp3_sp3_3 S1 C5 C6 C7 180.000 10.0 3 +4IR sp3_sp3_4 C27 C28 N5 HN5 180.000 10.0 3 +4IR sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +4IR sp3_sp3_6 C6 C7 C8 C9 180.000 10.0 3 +4IR sp3_sp3_7 C7 C8 C9 C10 180.000 10.0 3 +4IR sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +4IR sp2_sp2_4 O1 C1 N2 C4 180.000 5.0 1 +4IR sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +4IR const_0 N3 C11 C12 C13 180.000 0.0 1 +4IR const_1 N3 C11 C14 C15 180.000 0.0 1 +4IR const_2 C11 C12 C13 C16 0.000 0.0 1 +4IR const_3 C12 C13 C16 S2 180.000 0.0 1 +4IR const_4 C11 C14 C15 C16 0.000 0.0 1 +4IR const_5 C14 C15 C16 S2 180.000 0.0 1 +4IR const_6 C22 C17 C18 C23 0.000 0.0 1 +4IR const_7 C22 C17 C21 C26 0.000 0.0 1 +4IR sp2_sp3_2 C18 C17 C22 H22 150.000 20.0 6 +4IR const_8 C23 C18 C19 C24 0.000 0.0 1 +4IR sp2_sp3_3 C17 C18 C23 H23 150.000 20.0 6 +4IR sp2_sp3_4 C1 N1 C2 C3 120.000 20.0 6 +4IR const_9 C24 C19 C20 C25 0.000 0.0 1 +4IR sp2_sp3_5 C18 C19 C24 H24 150.000 20.0 6 +4IR const_10 C25 C20 C21 C26 0.000 0.0 1 +4IR sp2_sp3_6 C19 C20 C25 H25 150.000 20.0 6 +4IR sp2_sp3_7 C17 C21 C26 H26 150.000 20.0 6 +4IR sp3_sp3_8 N4 C27 C28 N5 180.000 10.0 3 +4IR sp3_sp3_9 C6 C5 S1 C3 60.000 10.0 3 +4IR sp3_sp3_10 C2 C3 S1 C5 60.000 10.0 3 +4IR sp3_sp3_11 N1 C2 C4 N2 60.000 10.0 3 +4IR sp3_sp3_12 N1 C2 C3 S1 180.000 10.0 3 +4IR sp2_sp3_8 C1 N2 C4 C2 0.000 20.0 6 +4IR sp3_sp3_13 C27 N4 S2 O3 180.000 10.0 3 +4IR sp2_sp3_9 C13 C16 S2 O3 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -549,10 +543,10 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 4IR chir_1 C2 N1 C3 C4 negative -4IR chir_2 C4 N2 C5 C2 positive -4IR chir_3 C5 S1 C4 C6 positive -4IR chir_4 S2 O3 O4 N4 both -4IR chir_5 N4 S2 C27 HN4 both +4IR chir_2 S2 O3 O4 N4 both +4IR chir_3 C4 N2 C5 C2 positive +4IR chir_4 N4 S2 C27 HN4 both +4IR chir_5 C5 S1 C4 C6 positive loop_ _chem_comp_plane_atom.comp_id @@ -634,14 +628,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -4IR acedrg 287 "dictionary generator" -4IR acedrg_database 12 "data source" -4IR rdkit 2019.09.1 "Chemoinformatics tool" -4IR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4IR servalcat 0.4.62 'optimization tool' +4IR acedrg 311 'dictionary generator' +4IR 'acedrg_database' 12 'data source' +4IR rdkit 2019.09.1 'Chemoinformatics tool' +4IR servalcat 0.4.93 'optimization tool' +4IR metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4KV.cif b/4/4KV.cif index 95579dcd1c..9f15d38422 100644 --- a/4/4KV.cif +++ b/4/4KV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 4KV 4KV . NON-POLYMER 38 20 . data_comp_4KV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4KV PT1 PT1 PT PT 1.00 10.852 -10.375 0.867 -4KV O2 O2 O OH1 0 9.012 -11.586 3.537 -4KV C3 C3 C C 0 13.377 -10.638 -0.473 -4KV C4 C4 C CR6 0 14.359 -10.152 -1.487 -4KV C5 C5 C CR16 0 15.210 -11.069 -2.103 -4KV C6 C6 C CR6 0 16.136 -10.654 -3.050 -4KV C7 C7 C CR16 0 16.211 -9.315 -3.401 -4KV C8 C8 C CR16 0 15.367 -8.401 -2.802 -4KV C10 C10 C CH2 0 15.275 -12.074 3.751 -4KV C12 C12 C CH3 0 8.148 -9.316 2.483 -4KV C13 C13 C CH3 0 10.604 -9.449 3.626 -4KV O1 O1 O OC -1 12.168 -10.501 -0.720 -4KV C1 C1 C C 0 13.232 -12.169 1.581 -4KV C2 C2 C C1 0 13.902 -11.320 0.705 -4KV C9 C9 C CR16 0 14.446 -8.807 -1.855 -4KV C11 C11 C CH3 0 16.492 -12.803 4.151 -4KV S1 S1 S S1 0 11.572 -12.360 1.526 -4KV S2 S2 S S2 0 14.160 -13.110 2.745 -4KV S3 S3 S S3 1 9.512 -10.445 2.636 -4KV O3 O3 O OH1 0 16.989 -11.529 -3.667 -4KV CL1 CL1 CL CL -1 10.586 -9.048 -0.606 -4KV H1 H1 H H 0 8.744 -11.272 4.312 -4KV H2 H2 H H 0 15.162 -11.982 -1.864 -4KV H3 H3 H H 0 16.839 -9.031 -4.048 -4KV H4 H4 H H 0 15.422 -7.494 -3.042 -4KV H5 H5 H H 0 14.791 -11.779 4.551 -4KV H6 H6 H H 0 15.524 -11.283 3.228 -4KV H7 H7 H H 0 8.426 -8.554 1.964 -4KV H8 H8 H H 0 7.863 -9.027 3.357 -4KV H9 H9 H H 0 7.421 -9.763 2.037 -4KV H10 H10 H H 0 11.410 -9.945 3.803 -4KV H11 H11 H H 0 10.169 -9.229 4.457 -4KV H12 H12 H H 0 10.818 -8.642 3.147 -4KV H13 H13 H H 0 14.831 -11.243 0.844 -4KV H14 H14 H H 0 13.876 -8.173 -1.454 -4KV H15 H15 H H 0 17.057 -12.220 4.693 -4KV H16 H16 H H 0 16.982 -13.081 3.354 -4KV H17 H17 H H 0 16.243 -13.590 4.671 -4KV H18 H18 H H 0 16.897 -12.344 -3.407 +4KV PT1 PT1 PT PT 1.00 2.334 -0.794 -0.951 +4KV O2 O2 O OH1 0 2.839 1.824 -2.986 +4KV C3 C3 C C 0 -0.184 -0.753 0.402 +4KV C4 C4 C CR6 0 -1.496 -0.173 -0.029 +4KV C5 C5 C CR16 0 -2.004 1.006 0.523 +4KV C6 C6 C CR6 0 -3.206 1.543 0.081 +4KV C7 C7 C CR16 0 -3.904 0.928 -0.946 +4KV C8 C8 C CR16 0 -3.399 -0.219 -1.522 +4KV C10 C10 C CH2 0 0.405 -1.706 4.933 +4KV C12 C12 C CH3 0 1.105 2.669 -1.171 +4KV C13 C13 C CH3 0 0.283 1.115 -3.245 +4KV O1 O1 O OC -1 0.462 -1.415 -0.425 +4KV C1 C1 C C 0 1.625 -0.924 2.304 +4KV C2 C2 C C1 0 0.292 -0.630 1.778 +4KV C9 C9 C CR16 0 -2.200 -0.754 -1.094 +4KV C11 C11 C CH3 0 0.136 -3.177 4.923 +4KV S1 S1 S S1 0 2.938 -0.965 1.262 +4KV S2 S2 S S2 0 1.911 -1.347 3.994 +4KV S3 S3 S S3 1 1.670 1.291 -2.144 +4KV O3 O3 O OH1 0 -3.744 2.679 0.624 +4KV CL1 CL1 CL CL -1 2.587 -2.708 -2.255 +4KV H1 H1 H H 0 2.580 2.501 -3.479 +4KV H2 H2 H H 0 -1.537 1.432 1.225 +4KV H3 H3 H H 0 -4.721 1.293 -1.248 +4KV H4 H4 H H 0 -3.874 -0.634 -2.219 +4KV H5 H5 H H 0 -0.356 -1.232 4.547 +4KV H6 H6 H H 0 0.514 -1.403 5.857 +4KV H7 H7 H H 0 0.348 2.396 -0.645 +4KV H8 H8 H H 0 0.852 3.395 -1.752 +4KV H9 H9 H H 0 1.818 2.954 -0.590 +4KV H10 H10 H H 0 0.418 0.340 -3.800 +4KV H11 H11 H H 0 0.221 1.902 -3.797 +4KV H12 H12 H H 0 -0.525 1.013 -2.736 +4KV H13 H13 H H 0 -0.334 -0.310 2.407 +4KV H14 H14 H H 0 -1.879 -1.545 -1.493 +4KV H15 H15 H H 0 -0.687 -3.359 5.402 +4KV H16 H16 H H 0 0.870 -3.643 5.354 +4KV H17 H17 H H 0 0.053 -3.485 4.007 +4KV H18 H18 H H 0 -3.268 3.019 1.255 loop_ _chem_comp_acedrg.comp_id @@ -114,10 +113,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4KV O1 PT1 SING n 2.02 0.06 2.02 0.06 -4KV PT1 S3 SING n 2.22 0.02 2.22 0.02 -4KV PT1 S1 SING n 2.22 0.02 2.22 0.02 -4KV PT1 CL1 SING n 2.0 0.01 2.0 0.01 +4KV O1 PT1 SINGLE n 2.05 0.06 2.05 0.06 +4KV PT1 S3 SINGLE n 2.32 0.12 2.32 0.12 +4KV PT1 S1 SINGLE n 2.32 0.12 2.32 0.12 +4KV PT1 CL1 SINGLE n 2.33 0.04 2.33 0.04 4KV C7 C8 DOUBLE y 1.380 0.0103 1.380 0.0103 4KV C6 C7 SINGLE y 1.386 0.0100 1.386 0.0100 4KV C8 C9 SINGLE y 1.382 0.0100 1.382 0.0100 @@ -128,31 +127,31 @@ _chem_comp_bond.value_dist_esd 4KV C3 C4 SINGLE n 1.489 0.0100 1.489 0.0100 4KV C3 O1 SINGLE n 1.233 0.0200 1.233 0.0200 4KV C3 C2 DOUBLE n 1.443 0.0200 1.443 0.0200 -4KV C1 C2 SINGLE n 1.382 0.0200 1.382 0.0200 +4KV C1 C2 SINGLE n 1.452 0.0200 1.452 0.0200 4KV C1 S1 DOUBLE n 1.674 0.0190 1.674 0.0190 -4KV C1 S2 SINGLE n 1.758 0.0200 1.758 0.0200 +4KV C1 S2 SINGLE n 1.755 0.0162 1.755 0.0162 4KV C12 S3 SINGLE n 1.776 0.0107 1.776 0.0107 4KV O2 S3 SINGLE n 1.524 0.0200 1.524 0.0200 4KV C13 S3 SINGLE n 1.776 0.0107 1.776 0.0107 -4KV C10 S2 SINGLE n 1.824 0.0100 1.824 0.0100 -4KV C10 C11 SINGLE n 1.474 0.0200 1.474 0.0200 +4KV C10 S2 SINGLE n 1.804 0.0153 1.804 0.0153 +4KV C10 C11 SINGLE n 1.494 0.0200 1.494 0.0200 4KV O2 H1 SINGLE n 0.972 0.0180 0.875 0.0200 4KV C5 H2 SINGLE n 1.085 0.0150 0.945 0.0135 4KV C7 H3 SINGLE n 1.085 0.0150 0.945 0.0200 4KV C8 H4 SINGLE n 1.085 0.0150 0.940 0.0147 -4KV C10 H5 SINGLE n 1.092 0.0100 0.981 0.0174 -4KV C10 H6 SINGLE n 1.092 0.0100 0.981 0.0174 +4KV C10 H5 SINGLE n 1.092 0.0100 0.978 0.0131 +4KV C10 H6 SINGLE n 1.092 0.0100 0.978 0.0131 4KV C12 H7 SINGLE n 1.092 0.0100 0.963 0.0200 4KV C12 H8 SINGLE n 1.092 0.0100 0.963 0.0200 4KV C12 H9 SINGLE n 1.092 0.0100 0.963 0.0200 4KV C13 H10 SINGLE n 1.092 0.0100 0.963 0.0200 4KV C13 H11 SINGLE n 1.092 0.0100 0.963 0.0200 4KV C13 H12 SINGLE n 1.092 0.0100 0.963 0.0200 -4KV C2 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +4KV C2 H13 SINGLE n 1.085 0.0150 0.945 0.0148 4KV C9 H14 SINGLE n 1.085 0.0150 0.942 0.0169 -4KV C11 H15 SINGLE n 1.092 0.0100 0.976 0.0140 -4KV C11 H16 SINGLE n 1.092 0.0100 0.976 0.0140 -4KV C11 H17 SINGLE n 1.092 0.0100 0.976 0.0140 +4KV C11 H15 SINGLE n 1.092 0.0100 0.970 0.0143 +4KV C11 H16 SINGLE n 1.092 0.0100 0.970 0.0143 +4KV C11 H17 SINGLE n 1.092 0.0100 0.970 0.0143 4KV O3 H18 SINGLE n 0.966 0.0059 0.858 0.0200 loop_ @@ -163,6 +162,9 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 4KV PT1 O1 C3 109.47 5.0 +4KV PT1 S3 C12 109.47 5.0 +4KV PT1 S3 O2 109.47 5.0 +4KV PT1 S3 C13 109.47 5.0 4KV PT1 S1 C1 109.47 5.0 4KV S3 O2 H1 109.882 1.50 4KV C4 C3 O1 118.730 1.90 @@ -183,9 +185,9 @@ _chem_comp_angle.value_angle_esd 4KV C7 C8 C9 120.536 1.50 4KV C7 C8 H4 119.592 1.50 4KV C9 C8 H4 119.872 1.50 -4KV S2 C10 C11 112.610 3.00 -4KV S2 C10 H5 108.423 1.50 -4KV S2 C10 H6 108.423 1.50 +4KV S2 C10 C11 110.127 3.00 +4KV S2 C10 H5 109.622 1.50 +4KV S2 C10 H6 109.622 1.50 4KV C11 C10 H5 109.399 1.50 4KV C11 C10 H6 109.399 1.50 4KV H5 C10 H6 108.192 2.42 @@ -201,9 +203,9 @@ _chem_comp_angle.value_angle_esd 4KV H10 C13 H11 109.591 1.50 4KV H10 C13 H12 109.591 1.50 4KV H11 C13 H12 109.591 1.50 -4KV C2 C1 S1 119.991 3.00 -4KV C2 C1 S2 118.567 3.00 -4KV S1 C1 S2 121.442 3.00 +4KV C2 C1 S1 120.638 3.00 +4KV C2 C1 S2 117.273 3.00 +4KV S1 C1 S2 122.089 3.00 4KV C3 C2 C1 126.906 3.00 4KV C3 C2 H13 116.767 1.50 4KV C1 C2 H13 116.327 1.50 @@ -216,14 +218,17 @@ _chem_comp_angle.value_angle_esd 4KV H15 C11 H16 109.433 2.27 4KV H15 C11 H17 109.433 2.27 4KV H16 C11 H17 109.433 2.27 -4KV C1 S2 C10 109.471 3.00 +4KV C1 S2 C10 102.278 3.00 4KV C12 S3 O2 104.503 3.00 4KV C12 S3 C13 98.755 1.50 4KV O2 S3 C13 104.503 3.00 4KV C6 O3 H18 109.970 3.00 +4KV O1 PT1 S3 90.0 5.0 4KV O1 PT1 S1 90.0 5.0 -4KV O1 PT1 S3 180.0 5.0 -4KV S1 PT1 S3 90.0 5.0 +4KV O1 PT1 CL1 90.0 5.0 +4KV S3 PT1 S1 120.0 5.0 +4KV S3 PT1 CL1 120.0 5.0 +4KV S1 PT1 CL1 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -235,30 +240,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4KV sp3_sp3_8 H1 O2 S3 C12 -60.000 10.0 3 -4KV sp2_sp2_35 S2 C1 C2 C3 180.000 5.0 2 -4KV sp2_sp2_38 S1 C1 C2 H13 180.000 5.0 2 -4KV sp2_sp2_31 C1 C2 C3 C4 180.000 5.0 2 -4KV sp2_sp2_34 H13 C2 C3 O1 180.000 5.0 2 -4KV sp2_sp2_27 C2 C3 C4 C9 180.000 5.0 2 -4KV sp2_sp2_30 O1 C3 C4 C5 180.000 5.0 2 -4KV const_sp2_sp2_1 C5 C4 C9 C8 0.000 0.0 1 -4KV const_sp2_sp2_4 C3 C4 C9 H14 0.000 0.0 1 -4KV const_23 C9 C4 C5 C6 0.000 0.0 1 -4KV const_26 C3 C4 C5 H2 0.000 0.0 1 -4KV const_17 C4 C5 C6 C7 0.000 0.0 1 -4KV const_20 H2 C5 C6 O3 0.000 0.0 1 -4KV sp2_sp2_21 C7 C6 O3 H18 180.000 5.0 2 -4KV const_13 C5 C6 C7 C8 0.000 0.0 1 -4KV const_16 O3 C6 C7 H3 0.000 0.0 1 -4KV const_sp2_sp2_9 C6 C7 C8 C9 0.000 0.0 1 -4KV const_12 H3 C7 C8 H4 0.000 0.0 1 -4KV const_sp2_sp2_5 C7 C8 C9 C4 0.000 0.0 1 -4KV const_sp2_sp2_8 H4 C8 C9 H14 0.000 0.0 1 -4KV sp3_sp3_18 S2 C10 C11 H15 180.000 10.0 3 -4KV sp3_sp3_15 C11 C10 S2 C1 180.000 10.0 3 -4KV sp3_sp3_1 H7 C12 S3 O2 180.000 10.0 3 -4KV sp3_sp3_9 H10 C13 S3 C12 180.000 10.0 3 +4KV sp3_sp3_1 H1 O2 S3 C12 -60.000 10.0 3 +4KV sp2_sp2_1 S1 C1 C2 C3 0.000 5.0 2 +4KV sp2_sp2_2 C2 C1 S2 C10 180.000 5.0 2 +4KV sp2_sp2_3 C1 C2 C3 O1 0.000 5.0 2 +4KV sp2_sp2_4 O1 C3 C4 C9 0.000 5.0 2 +4KV const_0 C3 C4 C9 C8 180.000 0.0 1 +4KV const_1 C3 C4 C5 C6 180.000 0.0 1 +4KV const_2 C4 C5 C6 O3 180.000 0.0 1 +4KV sp2_sp2_5 C7 C6 O3 H18 180.000 5.0 2 +4KV const_3 O3 C6 C7 C8 180.000 0.0 1 +4KV const_4 C6 C7 C8 C9 0.000 0.0 1 +4KV const_5 C7 C8 C9 C4 0.000 0.0 1 +4KV sp3_sp3_2 S2 C10 C11 H15 180.000 10.0 3 +4KV sp2_sp3_1 C11 C10 S2 C1 180.000 20.0 3 +4KV sp3_sp3_3 H7 C12 S3 O2 180.000 10.0 3 +4KV sp3_sp3_4 H10 C13 S3 C12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -317,14 +314,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -4KV acedrg 289 "dictionary generator" -4KV acedrg_database 12 "data source" -4KV rdkit 2019.09.1 "Chemoinformatics tool" -4KV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4KV servalcat 0.4.62 'optimization tool' +4KV acedrg 311 'dictionary generator' +4KV 'acedrg_database' 12 'data source' +4KV rdkit 2019.09.1 'Chemoinformatics tool' +4KV servalcat 0.4.95 'optimization tool' +4KV metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4SM.cif b/4/4SM.cif index 35b939d226..b1338b93f1 100644 --- a/4/4SM.cif +++ b/4/4SM.cif @@ -13,17 +13,18 @@ data_comp_4SM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4SM S1 S S -2.00 81.229 12.982 41.347 -4SM MO1 MO MO 0.00 79.956 11.900 42.748 -4SM S2 S S -2.00 78.722 10.473 41.655 -4SM S3 S S -2.00 78.673 13.311 43.804 -4SM S4 S S -2.00 81.201 10.833 44.185 +4SM S1 S1 S S -2.00 81.229 12.982 41.347 +4SM MO1 MO1 MO MO 0.00 79.956 11.900 42.748 +4SM S2 S2 S S -2.00 78.722 10.473 41.655 +4SM S3 S3 S S -2.00 78.673 13.311 43.804 +4SM S4 S4 S S -2.00 81.201 10.833 44.185 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -4SM acedrg 302 'dictionary generator' +4SM acedrg 311 'dictionary generator' 4SM 'acedrg_database' 12 'data source' 4SM rdkit 2019.09.1 'Chemoinformatics tool' -4SM servalcat 0.4.92 'optimization tool' -4SM metalCoord 0.1.51 'metal coordination analysis' +4SM metalCoord 0.1.63 'metal coordination analysis' +4SM servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4SM S1 MO1 S2 109.455 2.079 -4SM S1 MO1 S3 109.455 2.079 -4SM S1 MO1 S4 109.455 2.079 -4SM S2 MO1 S3 109.455 2.079 -4SM S2 MO1 S4 109.455 2.079 -4SM S3 MO1 S4 109.455 2.079 +4SM S1 MO1 S2 109.45 2.08 +4SM S1 MO1 S3 109.45 2.08 +4SM S1 MO1 S4 109.45 2.08 +4SM S2 MO1 S3 109.45 2.08 +4SM S2 MO1 S4 109.45 2.08 +4SM S3 MO1 S4 109.45 2.08 diff --git a/4/4WV.cif b/4/4WV.cif index d701f6b336..eb0444944f 100644 --- a/4/4WV.cif +++ b/4/4WV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 4WV 4WV bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+) NON-POLYMER 19 15 . data_comp_4WV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,27 +20,27 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4WV FE2 FE2 FE FE 7.00 16.200 4.308 43.274 -4WV FE1 FE1 FE FE 7.00 16.747 6.155 42.377 -4WV O1 O1 O O2 0 16.977 3.603 40.188 -4WV C1 C1 C CH2 0 18.269 3.530 40.773 -4WV C2 C2 C CH2 0 15.605 3.924 40.019 -4WV C3 C3 C C -2 15.705 7.612 42.116 -4WV C4 C4 C C -1 18.133 7.183 42.925 -4WV C5 C5 C C -2 16.129 5.910 44.066 -4WV C6 C6 C C -1 14.638 4.116 44.080 -4WV C7 C7 C C -2 17.016 3.741 44.739 -4WV O7 O7 O O 0 17.695 3.292 45.896 -4WV O5 O5 O O 0 15.498 6.618 45.303 -4WV N6 N6 N NSP 0 13.546 3.999 44.679 -4WV S1 S1 S S1 -1 18.240 4.371 42.369 -4WV S2 S2 S S1 -1 15.044 4.872 41.447 -4WV O3 O3 O O 0 14.918 8.772 41.922 -4WV N4 N4 N NSP 0 19.106 7.877 43.292 -4WV H1 H1 H H 0 18.915 3.965 40.193 -4WV H2 H2 H H 0 18.516 2.601 40.904 -4WV H3 H3 H H 0 15.084 3.107 39.952 -4WV H4 H4 H H 0 15.489 4.456 39.215 +4WV FE1 FE1 FE FE 7.00 16.982 6.286 42.030 +4WV FE2 FE2 FE FE 7.00 16.007 4.100 43.411 +4WV O1 O1 O O2 0 16.950 3.484 40.337 +4WV C1 C1 C CH2 0 18.177 3.380 41.039 +4WV C2 C2 C CH2 0 15.626 3.951 40.142 +4WV C3 C3 C C -2 16.034 7.763 41.799 +4WV C4 C4 C C -1 18.374 7.242 42.569 +4WV C5 C5 C C -2 16.286 5.851 43.614 +4WV C6 C6 C C -1 14.389 4.076 44.128 +4WV C7 C7 C C -2 16.708 3.508 44.928 +4WV O7 O7 O O 0 17.190 3.101 45.972 +4WV O5 O5 O O 0 16.470 6.436 44.671 +4WV N6 N6 N NSP 0 13.246 4.058 44.635 +4WV S1 S1 S S1 -1 18.040 4.384 42.532 +4WV S2 S2 S S1 -1 15.211 5.018 41.537 +4WV O3 O3 O O 0 15.381 8.781 41.640 +4WV N4 N4 N NSP 0 19.355 7.917 42.949 +4WV H1 H1 H H 0 18.903 3.716 40.488 +4WV H2 H2 H H 0 18.340 2.455 41.284 +4WV H3 H3 H H 0 15.012 3.200 40.113 +4WV H4 H4 H H 0 15.574 4.461 39.317 loop_ _chem_comp_acedrg.comp_id @@ -77,25 +76,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4WV C3 FE1 SING n 1.81 0.02 1.81 0.02 -4WV C4 FE1 SING n 1.81 0.02 1.81 0.02 -4WV C5 FE2 SING n 1.77 0.03 1.77 0.03 -4WV C5 FE1 SING n 1.81 0.02 1.81 0.02 -4WV C6 FE2 SING n 1.77 0.03 1.77 0.03 -4WV C7 FE2 SING n 1.77 0.03 1.77 0.03 -4WV FE2 S1 SING n 2.23 0.02 2.23 0.02 -4WV FE2 S2 SING n 2.23 0.02 2.23 0.02 -4WV S1 FE1 SING n 2.33 0.02 2.33 0.02 -4WV S2 FE1 SING n 2.33 0.02 2.33 0.02 +4WV C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WV C4 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WV C5 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WV C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WV C6 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WV C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WV FE2 S1 SINGLE n 2.23 0.02 2.23 0.02 +4WV FE2 S2 SINGLE n 2.23 0.02 2.23 0.02 +4WV S1 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WV S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 4WV O1 C1 SINGLE n 1.425 0.0200 1.425 0.0200 4WV O1 C2 SINGLE n 1.425 0.0200 1.425 0.0200 4WV C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 4WV C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 -4WV C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WV C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 4WV C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 -4WV C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WV C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 4WV C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 -4WV C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WV C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 4WV C1 H1 SINGLE n 1.092 0.0100 0.971 0.0165 4WV C1 H2 SINGLE n 1.092 0.0100 0.971 0.0165 4WV C2 H3 SINGLE n 1.092 0.0100 0.971 0.0165 @@ -108,49 +107,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -4WV FE1 C3 O3 180.00 5.0 -4WV FE1 C4 N4 180.00 5.0 -4WV FE1 C5 O5 180.00 5.0 -4WV FE1 S1 C1 109.47 5.0 -4WV FE1 S2 C2 109.47 5.0 -4WV FE2 C5 O5 180.00 5.0 -4WV FE2 C6 N6 180.00 5.0 -4WV FE2 C7 O7 180.00 5.0 -4WV FE2 S1 C1 109.47 5.0 -4WV FE2 S2 C2 109.47 5.0 -4WV C1 O1 C2 163.156 3.00 -4WV O1 C1 S1 109.521 1.65 -4WV O1 C1 H1 109.489 1.50 -4WV O1 C1 H2 109.489 1.50 -4WV S1 C1 H1 109.084 1.50 -4WV S1 C1 H2 109.084 1.50 -4WV H1 C1 H2 109.481 2.11 -4WV O1 C2 S2 109.521 1.65 -4WV O1 C2 H3 109.489 1.50 -4WV O1 C2 H4 109.489 1.50 -4WV S2 C2 H3 109.084 1.50 -4WV S2 C2 H4 109.084 1.50 -4WV H3 C2 H4 109.481 2.11 -4WV C3 FE1 C5 92.711 2.214 -4WV C3 FE1 S2 91.957 4.378 -4WV C3 FE1 C4 92.711 2.214 -4WV C3 FE1 S1 170.939 5.127 -4WV C5 FE1 S2 91.957 4.378 -4WV C5 FE1 C4 92.711 2.214 -4WV C5 FE1 S1 91.957 4.378 -4WV S2 FE1 C4 170.939 5.127 -4WV S2 FE1 S1 83.095 7.866 -4WV C4 FE1 S1 91.957 4.378 -4WV C5 FE2 C6 90.0 5.0 -4WV C5 FE2 S2 90.0 5.0 -4WV C5 FE2 C7 90.0 5.0 -4WV C5 FE2 S1 90.0 5.0 -4WV C6 FE2 S2 90.0 5.0 -4WV C6 FE2 C7 90.0 5.0 -4WV C6 FE2 S1 180.0 5.0 -4WV S2 FE2 C7 180.0 5.0 -4WV S2 FE2 S1 90.0 5.0 -4WV C7 FE2 S1 90.0 5.0 +4WV FE1 C3 O3 180.00 5.0 +4WV FE1 C4 N4 180.00 5.0 +4WV FE1 C5 FE2 120.00 5.0 +4WV FE1 C5 O5 120.00 5.0 +4WV FE1 S1 C1 109.47 5.0 +4WV FE1 S1 FE2 109.47 5.0 +4WV FE1 S2 C2 109.47 5.0 +4WV FE1 S2 FE2 109.47 5.0 +4WV FE2 C5 O5 120.00 5.0 +4WV FE2 C6 N6 180.00 5.0 +4WV FE2 C7 O7 180.00 5.0 +4WV FE2 S1 C1 109.47 5.0 +4WV FE2 S2 C2 109.47 5.0 +4WV C1 O1 C2 163.156 3.00 +4WV O1 C1 S1 109.521 1.65 +4WV O1 C1 H1 109.489 1.50 +4WV O1 C1 H2 109.489 1.50 +4WV S1 C1 H1 109.084 1.50 +4WV S1 C1 H2 109.084 1.50 +4WV H1 C1 H2 109.481 2.11 +4WV O1 C2 S2 109.521 1.65 +4WV O1 C2 H3 109.489 1.50 +4WV O1 C2 H4 109.489 1.50 +4WV S2 C2 H3 109.084 1.50 +4WV S2 C2 H4 109.084 1.50 +4WV H3 C2 H4 109.481 2.11 +4WV C3 FE1 C4 90.0 5.0 +4WV C3 FE1 C5 90.0 5.0 +4WV C3 FE1 S1 180.0 5.0 +4WV C3 FE1 S2 90.0 5.0 +4WV C4 FE1 C5 90.0 5.0 +4WV C4 FE1 S1 90.0 5.0 +4WV C4 FE1 S2 180.0 5.0 +4WV C5 FE1 S1 90.0 5.0 +4WV C5 FE1 S2 90.0 5.0 +4WV S1 FE1 S2 90.0 5.0 +4WV C5 FE2 C6 90.0 5.0 +4WV C5 FE2 C7 90.0 5.0 +4WV C5 FE2 S1 90.0 5.0 +4WV C5 FE2 S2 90.0 5.0 +4WV C6 FE2 C7 90.0 5.0 +4WV C6 FE2 S1 180.0 5.0 +4WV C6 FE2 S2 90.0 5.0 +4WV C7 FE2 S1 90.0 5.0 +4WV C7 FE2 S2 180.0 5.0 +4WV S1 FE2 S2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -163,21 +165,15 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period 4WV sp3_sp3_1 S1 C1 O1 C2 180.000 10.0 3 -4WV sp3_sp3_4 S2 C2 O1 C1 180.000 10.0 3 +4WV sp3_sp3_2 S2 C2 O1 C1 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -4WV acedrg 289 "dictionary generator" -4WV acedrg_database 12 "data source" -4WV rdkit 2019.09.1 "Chemoinformatics tool" -4WV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4WV servalcat 0.4.62 'optimization tool' +4WV acedrg 311 'dictionary generator' +4WV 'acedrg_database' 12 'data source' +4WV rdkit 2019.09.1 'Chemoinformatics tool' +4WV servalcat 0.4.93 'optimization tool' +4WV metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4WW.cif b/4/4WW.cif index 373b1740d4..5d4748b9ae 100644 --- a/4/4WW.cif +++ b/4/4WW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 4WW 4WW "bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)[mu-propane-1,3-bis(thiolate)-1kappa~2~S~1~,S~3~:2kappa~2~S~1~,S~3~]diiron(2+)" NON-POLYMER 21 15 . data_comp_4WW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4WW FE2 FE2 FE FE 7.00 12.045 5.027 41.256 -4WW FE1 FE1 FE FE 7.00 13.050 6.683 40.437 -4WW C2 C2 C CH2 0 12.350 4.398 38.012 -4WW C1 C1 C CH2 0 14.456 3.780 39.347 -4WW S1 S1 S S1 -1 14.221 4.722 40.869 -4WW C3 C3 C C -2 12.282 8.216 39.860 -4WW S2 S2 S S1 -1 11.506 5.519 39.148 -4WW O7 O7 O O 0 12.630 4.045 44.228 -4WW C7 C7 C C -2 12.368 4.486 42.910 -4WW C5 C5 C C -2 12.079 6.676 41.968 -4WW O5 O5 O O 0 11.629 7.471 43.047 -4WW C6 C6 C C -1 10.311 5.092 41.607 -4WW N6 N6 N NSP 0 9.087 5.152 41.855 -4WW O3 O3 O O 0 11.677 9.412 39.408 -4WW C4 C4 C C -1 14.412 7.592 41.209 -4WW N4 N4 N NSP 0 15.352 8.217 41.746 -4WW C10 C10 C CH2 0 13.133 3.334 38.756 -4WW H1 H1 H H 0 12.954 4.916 37.450 -4WW H2 H2 H H 0 11.684 3.968 37.449 -4WW H3 H3 H H 0 14.995 2.995 39.548 -4WW H4 H4 H H 0 14.932 4.335 38.704 -4WW H11 H11 H H 0 13.305 2.589 38.140 -4WW H12 H12 H H 0 12.570 2.987 39.483 +4WW FE2 FE2 FE FE 7.00 12.061 4.430 41.370 +4WW FE1 FE1 FE FE 7.00 13.138 6.618 40.016 +4WW C2 C2 C CH2 0 12.015 4.191 38.085 +4WW C1 C1 C CH2 0 14.318 3.679 39.091 +4WW S1 S1 S S1 -1 14.126 4.697 40.571 +4WW C3 C3 C C -2 12.208 8.088 39.674 +4WW S2 S2 S S1 -1 11.454 5.290 39.405 +4WW O7 O7 O O 0 13.061 3.586 44.059 +4WW C7 C7 C C -2 12.653 3.931 42.962 +4WW C5 C5 C C -2 12.397 6.171 41.578 +4WW O5 O5 O O 0 11.857 6.927 42.371 +4WW C6 C6 C C -1 10.390 4.393 41.960 +4WW N6 N6 N NSP 0 9.212 4.368 42.376 +4WW O3 O3 O O 0 11.568 9.099 39.439 +4WW C4 C4 C C -1 14.451 7.587 40.701 +4WW N4 N4 N NSP 0 15.379 8.272 41.184 +4WW C10 C10 C CH2 0 12.982 3.148 38.610 +4WW H1 H1 H H 0 12.452 4.723 37.397 +4WW H2 H2 H H 0 11.240 3.744 37.702 +4WW H3 H3 H H 0 14.902 2.930 39.301 +4WW H4 H4 H H 0 14.725 4.218 38.389 +4WW H11 H11 H H 0 13.146 2.491 37.899 +4WW H12 H12 H H 0 12.551 2.672 39.354 loop_ _chem_comp_acedrg.comp_id @@ -81,23 +80,23 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4WW S1 FE2 SING n 2.23 0.02 2.23 0.02 -4WW S1 FE1 SING n 2.33 0.02 2.33 0.02 -4WW C3 FE1 SING n 1.81 0.02 1.81 0.02 -4WW S2 FE2 SING n 2.23 0.02 2.23 0.02 -4WW S2 FE1 SING n 2.33 0.02 2.33 0.02 -4WW C7 FE2 SING n 1.77 0.03 1.77 0.03 -4WW FE2 C5 SING n 1.77 0.03 1.77 0.03 -4WW FE2 C6 SING n 1.77 0.03 1.77 0.03 -4WW C5 FE1 SING n 1.81 0.02 1.81 0.02 -4WW FE1 C4 SING n 1.81 0.02 1.81 0.02 +4WW S1 FE2 SINGLE n 2.23 0.02 2.23 0.02 +4WW S1 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WW C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WW S2 FE2 SINGLE n 2.23 0.02 2.23 0.02 +4WW S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WW C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WW FE2 C5 SINGLE n 1.77 0.03 1.77 0.03 +4WW FE2 C6 SINGLE n 1.77 0.03 1.77 0.03 +4WW C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WW FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 4WW C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 4WW C2 C10 SINGLE n 1.503 0.0200 1.503 0.0200 4WW C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 4WW C1 C10 SINGLE n 1.503 0.0200 1.503 0.0200 -4WW C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 -4WW O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 -4WW C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WW C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WW O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WW C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 4WW C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 4WW C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 4WW C2 H1 SINGLE n 1.092 0.0100 0.973 0.0153 @@ -115,14 +114,17 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 4WW FE2 S1 C1 109.47 5.0 +4WW FE2 S1 FE1 109.47 5.0 4WW FE2 S2 C2 109.47 5.0 +4WW FE2 S2 FE1 109.47 5.0 4WW FE2 C7 O7 180.00 5.0 -4WW FE2 C5 O5 180.00 5.0 +4WW FE2 C5 O5 120.00 5.0 +4WW FE2 C5 FE1 120.00 5.0 4WW FE2 C6 N6 180.00 5.0 4WW FE1 S1 C1 109.47 5.0 4WW FE1 C3 O3 180.00 5.0 4WW FE1 S2 C2 109.47 5.0 -4WW FE1 C5 O5 180.00 5.0 +4WW FE1 C5 O5 120.00 5.0 4WW FE1 C4 N4 180.00 5.0 4WW S2 C2 C10 111.526 2.43 4WW S2 C2 H1 109.084 1.50 @@ -142,26 +144,26 @@ _chem_comp_angle.value_angle_esd 4WW C1 C10 H11 108.779 1.50 4WW C1 C10 H12 108.779 1.50 4WW H11 C10 H12 107.650 1.50 -4WW C3 FE1 S2 91.957 4.378 -4WW C3 FE1 S1 170.939 5.127 -4WW C3 FE1 C5 92.711 2.214 -4WW C3 FE1 C4 92.711 2.214 -4WW S2 FE1 S1 83.095 7.866 -4WW S2 FE1 C5 91.957 4.378 -4WW S2 FE1 C4 170.939 5.127 -4WW S1 FE1 C5 91.957 4.378 -4WW S1 FE1 C4 91.957 4.378 -4WW C5 FE1 C4 92.711 2.214 -4WW S2 FE2 C6 90.0 5.0 -4WW S2 FE2 S1 90.0 5.0 -4WW S2 FE2 C7 180.0 5.0 -4WW S2 FE2 C5 90.0 5.0 -4WW C6 FE2 S1 180.0 5.0 -4WW C6 FE2 C7 90.0 5.0 -4WW C6 FE2 C5 90.0 5.0 +4WW S1 FE1 C3 180.0 5.0 +4WW S1 FE1 S2 90.0 5.0 +4WW S1 FE1 C5 90.0 5.0 +4WW S1 FE1 C4 90.0 5.0 +4WW C3 FE1 S2 90.0 5.0 +4WW C3 FE1 C5 90.0 5.0 +4WW C3 FE1 C4 90.0 5.0 +4WW S2 FE1 C5 90.0 5.0 +4WW S2 FE1 C4 180.0 5.0 +4WW C5 FE1 C4 90.0 5.0 +4WW S1 FE2 S2 90.0 5.0 4WW S1 FE2 C7 90.0 5.0 4WW S1 FE2 C5 90.0 5.0 +4WW S1 FE2 C6 180.0 5.0 +4WW S2 FE2 C7 180.0 5.0 +4WW S2 FE2 C5 90.0 5.0 +4WW S2 FE2 C6 90.0 5.0 4WW C7 FE2 C5 90.0 5.0 +4WW C7 FE2 C6 90.0 5.0 +4WW C5 FE2 C6 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -173,22 +175,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -4WW sp3_sp3_1 C1 C10 C2 S2 180.000 10.0 3 -4WW sp3_sp3_10 S1 C1 C10 C2 180.000 10.0 3 +4WW sp3_sp3_1 C1 C10 C2 S2 180.000 10.0 3 +4WW sp3_sp3_2 S1 C1 C10 C2 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -4WW acedrg 289 "dictionary generator" -4WW acedrg_database 12 "data source" -4WW rdkit 2019.09.1 "Chemoinformatics tool" -4WW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4WW servalcat 0.4.62 'optimization tool' +4WW acedrg 311 'dictionary generator' +4WW 'acedrg_database' 12 'data source' +4WW rdkit 2019.09.1 'Chemoinformatics tool' +4WW servalcat 0.4.93 'optimization tool' +4WW metalCoord 0.1.63 'metal coordination analysis' diff --git a/4/4WX.cif b/4/4WX.cif index 84a9339b39..842d4f1bc7 100644 --- a/4/4WX.cif +++ b/4/4WX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 4WX 4WX . NON-POLYMER 19 15 . data_comp_4WX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,27 +20,27 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -4WX FE2 FE2 FE FE 7.00 16.267 4.569 43.476 -4WX FE1 FE1 FE FE 7.00 17.180 6.288 42.679 -4WX O7 O7 O O 0 17.153 3.382 46.294 -4WX C7 C7 C C -2 16.757 3.913 45.045 -4WX C5 C5 C C -2 16.359 6.168 44.292 -4WX O5 O5 O O 0 16.050 6.879 45.490 -4WX C6 C6 C C -1 14.577 4.581 44.000 -4WX N6 N6 N NSP 0 13.385 4.649 44.385 -4WX S1 S1 S S1 -1 18.405 4.324 42.884 -4WX S2 S2 S S1 -1 15.491 5.226 41.489 -4WX C3 C3 C C -2 16.361 7.853 42.286 -4WX O3 O3 O O 0 15.718 9.076 41.985 -4WX C4 C4 C C -1 18.609 7.154 43.374 -4WX N4 N4 N NSP 0 19.600 7.753 43.847 -4WX C2 C2 C CH2 0 16.146 4.224 40.140 -4WX S3 S3 S S2 0 16.996 2.790 40.802 -4WX C1 C1 C CH2 0 18.577 3.472 41.303 -4WX H7 H7 H H 0 16.766 4.759 39.618 -4WX H8 H8 H H 0 15.412 3.933 39.575 -4WX H9 H9 H H 0 19.225 2.755 41.398 -4WX H10 H10 H H 0 18.888 4.103 40.634 +4WX FE2 FE2 FE FE 7.00 16.265 4.206 43.597 +4WX FE1 FE1 FE FE 7.00 17.239 6.432 42.218 +4WX O7 O7 O O 0 17.430 3.254 46.184 +4WX C7 C7 C C -2 16.955 3.642 45.129 +4WX C5 C5 C C -2 16.527 5.963 43.787 +4WX O5 O5 O O 0 16.638 6.568 44.843 +4WX C6 C6 C C -1 14.639 4.171 44.295 +4WX N6 N6 N NSP 0 13.491 4.146 44.789 +4WX S1 S1 S S1 -1 18.284 4.523 42.705 +4WX S2 S2 S S1 -1 15.526 5.105 41.695 +4WX C3 C3 C C -2 16.269 7.894 41.989 +4WX O3 O3 O O 0 15.600 8.902 41.831 +4WX C4 C4 C C -1 18.602 7.405 42.798 +4WX N4 N4 N NSP 0 19.563 8.092 43.207 +4WX C2 C2 C CH2 0 15.927 4.054 40.283 +4WX S3 S3 S S2 0 16.965 2.691 40.815 +4WX C1 C1 C CH2 0 18.507 3.510 41.228 +4WX H7 H7 H H 0 16.398 4.581 39.617 +4WX H8 H8 H H 0 15.104 3.707 39.901 +4WX H9 H9 H H 0 19.193 2.845 41.399 +4WX H10 H10 H H 0 18.781 4.079 40.490 loop_ _chem_comp_acedrg.comp_id @@ -77,22 +76,22 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -4WX C7 FE2 SING n 1.77 0.03 1.77 0.03 -4WX FE2 C5 SING n 1.77 0.03 1.77 0.03 -4WX FE2 C6 SING n 1.77 0.03 1.77 0.03 -4WX FE2 S1 SING n 2.23 0.02 2.23 0.02 -4WX FE2 S2 SING n 2.23 0.02 2.23 0.02 -4WX C5 FE1 SING n 1.81 0.02 1.81 0.02 -4WX S1 FE1 SING n 2.33 0.02 2.33 0.02 -4WX S2 FE1 SING n 2.33 0.02 2.33 0.02 -4WX FE1 C3 SING n 1.81 0.02 1.81 0.02 -4WX FE1 C4 SING n 1.81 0.02 1.81 0.02 -4WX O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 -4WX C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WX C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +4WX FE2 C5 SINGLE n 1.77 0.03 1.77 0.03 +4WX FE2 C6 SINGLE n 1.77 0.03 1.77 0.03 +4WX FE2 S1 SINGLE n 2.23 0.02 2.23 0.02 +4WX FE2 S2 SINGLE n 2.23 0.02 2.23 0.02 +4WX C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +4WX S1 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WX S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +4WX FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +4WX FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +4WX O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +4WX C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 4WX C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 4WX S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 4WX S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 -4WX C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +4WX C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 4WX C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 4WX C2 S3 SINGLE n 1.793 0.0200 1.793 0.0200 4WX S3 C1 SINGLE n 1.793 0.0200 1.793 0.0200 @@ -109,11 +108,14 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 4WX FE2 C7 O7 180.00 5.0 -4WX FE2 C5 O5 180.00 5.0 +4WX FE2 C5 O5 120.00 5.0 +4WX FE2 C5 FE1 120.00 5.0 4WX FE2 C6 N6 180.00 5.0 +4WX FE2 S1 FE1 109.47 5.0 4WX FE2 S1 C1 109.47 5.0 +4WX FE2 S2 FE1 109.47 5.0 4WX FE2 S2 C2 109.47 5.0 -4WX FE1 C5 O5 180.00 5.0 +4WX FE1 C5 O5 120.00 5.0 4WX FE1 S1 C1 109.47 5.0 4WX FE1 S2 C2 109.47 5.0 4WX FE1 C3 O3 180.00 5.0 @@ -131,26 +133,26 @@ _chem_comp_angle.value_angle_esd 4WX S3 C1 H9 109.487 1.50 4WX S3 C1 H10 109.487 1.50 4WX H9 C1 H10 109.481 2.11 -4WX S2 FE1 S1 83.095 7.866 -4WX S2 FE1 C3 91.957 4.378 -4WX S2 FE1 C5 91.957 4.378 -4WX S2 FE1 C4 170.939 5.127 -4WX S1 FE1 C3 170.939 5.127 -4WX S1 FE1 C5 91.957 4.378 -4WX S1 FE1 C4 91.957 4.378 -4WX C3 FE1 C5 92.711 2.214 -4WX C3 FE1 C4 92.711 2.214 -4WX C5 FE1 C4 92.711 2.214 +4WX C5 FE1 S1 90.0 5.0 +4WX C5 FE1 S2 90.0 5.0 +4WX C5 FE1 C3 90.0 5.0 +4WX C5 FE1 C4 90.0 5.0 +4WX S1 FE1 S2 90.0 5.0 +4WX S1 FE1 C3 180.0 5.0 +4WX S1 FE1 C4 90.0 5.0 +4WX S2 FE1 C3 90.0 5.0 +4WX S2 FE1 C4 180.0 5.0 +4WX C3 FE1 C4 90.0 5.0 4WX C7 FE2 C5 90.0 5.0 4WX C7 FE2 C6 90.0 5.0 -4WX C7 FE2 S2 180.0 5.0 4WX C7 FE2 S1 90.0 5.0 +4WX C7 FE2 S2 180.0 5.0 4WX C5 FE2 C6 90.0 5.0 -4WX C5 FE2 S2 90.0 5.0 4WX C5 FE2 S1 90.0 5.0 -4WX C6 FE2 S2 90.0 5.0 +4WX C5 FE2 S2 90.0 5.0 4WX C6 FE2 S1 180.0 5.0 -4WX S2 FE2 S1 90.0 5.0 +4WX C6 FE2 S2 90.0 5.0 +4WX S1 FE2 S2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -163,21 +165,15 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period 4WX sp3_sp3_1 S2 C2 S3 C1 180.000 10.0 3 -4WX sp3_sp3_4 S1 C1 S3 C2 180.000 10.0 3 +4WX sp3_sp3_2 S1 C1 S3 C2 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -4WX acedrg 289 "dictionary generator" -4WX acedrg_database 12 "data source" -4WX rdkit 2019.09.1 "Chemoinformatics tool" -4WX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -4WX servalcat 0.4.62 'optimization tool' +4WX acedrg 311 'dictionary generator' +4WX 'acedrg_database' 12 'data source' +4WX rdkit 2019.09.1 'Chemoinformatics tool' +4WX servalcat 0.4.93 'optimization tool' +4WX metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/50T.cif b/5/50T.cif index ddba6cae01..d3c4bcce3f 100644 --- a/5/50T.cif +++ b/5/50T.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 50T 50T "ADENOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 43 27 . data_comp_50T - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,50 +20,50 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -50T VB VB V V 5.00 60.935 4.703 10.479 -50T C2 C2 C CR16 0 61.067 -7.736 10.345 -50T C4 C4 C CR56 0 61.360 -5.765 9.419 -50T C5 C5 C CR56 0 62.006 -6.307 8.325 -50T C6 C6 C CR6 0 62.165 -7.708 8.301 -50T C8 C8 C CR15 0 61.969 -4.181 7.989 -50T N1 N1 N NRD6 0 61.670 -8.405 9.355 -50T O3B O3B O O -1 61.138 5.052 12.068 -50T "O2'" O2' O OH1 0 61.513 -3.866 12.385 -50T O2B O2B O O -1 61.776 5.566 9.366 -50T "O3'" O3' O OH1 0 60.107 -1.521 12.523 -50T "C3'" C3' C CH1 0 61.175 -1.565 11.581 -50T "C4'" C4' C CH1 0 60.681 -1.040 10.221 -50T "C5'" C5' C CH2 0 61.607 -0.102 9.475 -50T "O5'" O5' O O2 0 61.680 1.167 10.164 -50T PA PA P P 0 62.642 2.367 9.651 -50T O1A O1A O O 0 64.057 1.808 9.596 -50T O2A O2A O OP -1 62.123 2.775 8.280 -50T O3A O3A O OP -1 62.508 3.467 10.696 -50T O1B O1B O O -1 59.818 3.567 10.078 -50T O4B O4B O O -1 59.564 6.160 10.471 -50T "C2'" C2' C CH1 0 61.660 -2.990 11.274 -50T "O4'" O4' O O2 0 60.449 -2.206 9.410 -50T N9 N9 N NR5 0 61.333 -4.404 9.206 -50T N7 N7 N NRD5 0 62.380 -5.317 7.442 -50T N6 N6 N NH2 0 62.767 -8.370 7.313 -50T N3 N3 N NRD6 0 60.861 -6.426 10.473 -50T "C1'" C1' C CH1 0 60.742 -3.403 10.115 -50T H2 H2 H H 0 60.740 -8.270 11.054 -50T H8 H8 H H 0 62.093 -3.333 7.596 -50T H3B H3B H H 0 60.473 4.732 12.522 -50T "H2'" H2' H H 0 61.908 -4.595 12.243 -50T H2B H2B H H 0 61.252 5.778 8.709 -50T "H3'" H3' H H 0 60.387 -1.690 13.298 -50T HB HB H H 0 61.933 -1.021 11.921 -50T "H4'" H4' H H 0 59.819 -0.570 10.355 -50T "H5'1" H5'1 H H 0 61.265 0.036 8.555 -50T "H5'2" H5'2 H H 0 62.513 -0.504 9.413 -50T H1B H1B H H 0 59.065 3.748 10.465 -50T H4B H4B H H 0 59.023 6.051 11.138 -50T HA HA H H 0 62.603 -2.974 10.967 -50T H61N H61N H H 0 62.841 -9.247 7.346 -50T H62N H62N H H 0 63.092 -7.929 6.623 -50T "H1'" H1' H H 0 59.897 -3.775 10.488 +50T VB VB V V 5.00 60.619 4.878 9.932 +50T C2 C2 C CR16 0 60.611 -7.779 10.414 +50T C4 C4 C CR56 0 61.362 -5.910 9.516 +50T C5 C5 C CR56 0 61.968 -6.594 8.478 +50T C6 C6 C CR6 0 61.846 -7.996 8.466 +50T C8 C8 C CR15 0 62.373 -4.534 8.144 +50T N1 N1 N NRD6 0 61.143 -8.568 9.474 +50T O3B O3B O O -1 60.483 5.190 11.536 +50T "O2'" O2' O OH1 0 62.511 -3.560 12.171 +50T O2B O2B O O -1 61.781 5.673 9.089 +50T "O3'" O3' O OH1 0 61.022 -1.296 12.418 +50T "C3'" C3' C CH1 0 61.774 -1.416 11.214 +50T "C4'" C4' C CH1 0 60.853 -1.148 10.008 +50T "C5'" C5' C CH2 0 61.305 -0.074 9.042 +50T "O5'" O5' O O2 0 61.212 1.221 9.681 +50T PA PA P P 0 62.289 2.411 9.448 +50T O1A O1A O O 0 63.674 1.826 9.690 +50T O2A O2A O OP -1 62.096 2.875 8.012 +50T O3A O3A O OP -1 61.945 3.473 10.485 +50T O1B O1B O O -1 59.529 3.849 9.264 +50T O4B O4B O O -1 59.389 6.436 9.683 +50T "C2'" C2' C CH1 0 62.310 -2.838 10.972 +50T "O4'" O4' O O2 0 60.744 -2.400 9.293 +50T N9 N9 N NR5 0 61.627 -4.579 9.295 +50T N7 N7 N NRD5 0 62.604 -5.711 7.617 +50T N6 N6 N NH2 0 62.379 -8.778 7.527 +50T N3 N3 N NRD6 0 60.662 -6.456 10.525 +50T "C1'" C1' C CH1 0 61.194 -3.457 10.130 +50T H2 H2 H H 0 60.131 -8.226 11.095 +50T H8 H8 H H 0 62.689 -3.729 7.770 +50T H3B H3B H H 0 59.705 4.932 11.816 +50T "H2'" H2' H H 0 62.938 -4.270 12.022 +50T H2B H2B H H 0 61.436 6.023 8.376 +50T "H3'" H3' H H 0 61.529 -1.319 13.089 +50T HB HB H H 0 62.532 -0.776 11.237 +50T "H4'" H4' H H 0 59.955 -0.894 10.341 +50T "H5'1" H5'1 H H 0 60.728 -0.092 8.236 +50T "H5'2" H5'2 H H 0 62.240 -0.248 8.759 +50T H1B H1B H H 0 58.757 3.963 9.641 +50T H4B H4B H H 0 58.670 6.313 10.149 +50T HA HA H H 0 63.147 -2.802 10.444 +50T H61N H61N H H 0 62.274 -9.652 7.564 +50T H62N H62N H H 0 62.839 -8.420 6.866 +50T "H1'" H1' H H 0 60.439 -3.765 10.743 loop_ _chem_comp_acedrg.comp_id @@ -124,38 +123,38 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -50T O3B VB SING n 1.64 0.03 1.64 0.03 -50T O2B VB SING n 1.64 0.03 1.64 0.03 -50T O3A VB SING n 2.0 0.04 2.0 0.04 -50T O1B VB SING n 1.64 0.03 1.64 0.03 -50T O4B VB SING n 2.0 0.04 2.0 0.04 +50T O3B VB SINGLE n 1.64 0.03 1.64 0.03 +50T O2B VB SINGLE n 1.64 0.03 1.64 0.03 +50T O3A VB SINGLE n 2.0 0.04 2.0 0.04 +50T O1B VB SINGLE n 1.64 0.03 1.64 0.03 +50T O4B VB SINGLE n 2.0 0.04 2.0 0.04 50T C2 N1 DOUBLE y 1.338 0.0100 1.338 0.0100 -50T C2 N3 SINGLE y 1.332 0.0131 1.332 0.0131 -50T C4 C5 SINGLE y 1.387 0.0136 1.387 0.0136 -50T C4 N9 SINGLE y 1.392 0.0200 1.392 0.0200 -50T C4 N3 DOUBLE y 1.342 0.0140 1.342 0.0140 -50T C5 C6 DOUBLE y 1.410 0.0142 1.410 0.0142 -50T C5 N7 SINGLE y 1.369 0.0200 1.369 0.0200 +50T C2 N3 SINGLE y 1.329 0.0100 1.329 0.0100 +50T C4 C5 SINGLE y 1.382 0.0100 1.382 0.0100 +50T C4 N9 SINGLE y 1.374 0.0101 1.374 0.0101 +50T C4 N3 DOUBLE y 1.344 0.0100 1.344 0.0100 +50T C5 C6 DOUBLE y 1.407 0.0100 1.407 0.0100 +50T C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 50T C6 N1 SINGLE y 1.355 0.0106 1.355 0.0106 50T C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 -50T C8 N9 SINGLE y 1.386 0.0200 1.386 0.0200 -50T N9 "C1'" SINGLE n 1.469 0.0200 1.469 0.0200 -50T C8 N7 DOUBLE y 1.317 0.0151 1.317 0.0151 -50T "O2'" "C2'" SINGLE n 1.421 0.0100 1.421 0.0100 +50T C8 N9 SINGLE y 1.371 0.0100 1.371 0.0100 +50T N9 "C1'" SINGLE n 1.462 0.0102 1.462 0.0102 +50T C8 N7 DOUBLE y 1.311 0.0100 1.311 0.0100 +50T "O2'" "C2'" SINGLE n 1.412 0.0100 1.412 0.0100 50T "O3'" "C3'" SINGLE n 1.422 0.0100 1.422 0.0100 50T "C3'" "C4'" SINGLE n 1.532 0.0100 1.532 0.0100 -50T "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 +50T "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 50T "C4'" "C5'" SINGLE n 1.509 0.0100 1.509 0.0100 -50T "C4'" "O4'" SINGLE n 1.438 0.0100 1.438 0.0100 +50T "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 50T "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 50T "O5'" PA SINGLE n 1.621 0.0100 1.621 0.0100 50T PA O1A DOUBLE n 1.521 0.0200 1.521 0.0200 50T PA O2A SINGLE n 1.521 0.0200 1.521 0.0200 50T PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 -50T "C2'" "C1'" SINGLE n 1.532 0.0136 1.532 0.0136 -50T "O4'" "C1'" SINGLE n 1.420 0.0116 1.420 0.0116 +50T "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +50T "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 50T C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 -50T C8 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +50T C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 50T O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 50T "O2'" "H2'" SINGLE n 0.972 0.0180 0.839 0.0200 50T O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 @@ -166,10 +165,10 @@ _chem_comp_bond.value_dist_esd 50T "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 50T O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 50T O4B H4B SINGLE n 0.972 0.0180 0.866 0.0200 -50T "C2'" HA SINGLE n 1.092 0.0100 0.992 0.0200 +50T "C2'" HA SINGLE n 1.092 0.0100 0.991 0.0200 50T N6 H61N SINGLE n 1.013 0.0120 0.880 0.0200 50T N6 H62N SINGLE n 1.013 0.0120 0.880 0.0200 -50T "C1'" "H1'" SINGLE n 1.092 0.0100 0.994 0.0200 +50T "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 loop_ _chem_comp_angle.comp_id @@ -186,18 +185,18 @@ _chem_comp_angle.value_angle_esd 50T N1 C2 N3 129.210 1.50 50T N1 C2 H2 115.363 1.50 50T N3 C2 H2 115.427 1.50 -50T C5 C4 N9 108.221 3.00 +50T C5 C4 N9 105.797 1.50 50T C5 C4 N3 126.355 1.50 -50T N9 C4 N3 125.424 1.50 +50T N9 C4 N3 127.848 1.50 50T C4 C5 C6 117.356 1.50 -50T C4 C5 N7 110.678 1.50 -50T C6 C5 N7 131.967 1.50 +50T C4 C5 N7 110.646 1.50 +50T C6 C5 N7 131.998 1.50 50T C5 C6 N1 117.375 1.50 50T C5 C6 N6 123.773 1.50 50T N1 C6 N6 118.852 1.50 -50T N9 C8 N7 109.312 3.00 -50T N9 C8 H8 126.224 3.00 -50T N7 C8 H8 124.464 1.50 +50T N9 C8 N7 113.692 1.50 +50T N9 C8 H8 122.949 1.50 +50T N7 C8 H8 123.359 1.50 50T C2 N1 C6 118.603 1.50 50T "C2'" "O2'" "H2'" 109.217 3.00 50T "C3'" "O3'" "H3'" 109.389 3.00 @@ -233,30 +232,30 @@ _chem_comp_angle.value_angle_esd 50T "C3'" "C2'" HA 110.788 1.91 50T "C1'" "C2'" HA 110.342 1.91 50T "C4'" "O4'" "C1'" 109.502 2.85 -50T C4 N9 C8 107.851 1.50 -50T C4 N9 "C1'" 125.080 3.00 -50T C8 N9 "C1'" 125.080 3.00 -50T C5 N7 C8 103.938 1.50 +50T C4 N9 C8 105.958 1.50 +50T C4 N9 "C1'" 126.969 2.94 +50T C8 N9 "C1'" 127.072 3.00 +50T C5 N7 C8 103.906 1.50 50T C6 N6 H61N 119.818 3.00 50T C6 N6 H62N 119.818 3.00 50T H61N N6 H62N 120.363 3.00 50T C2 N3 C4 111.101 1.50 -50T N9 "C1'" "C2'" 115.551 3.00 -50T N9 "C1'" "O4'" 109.471 3.00 -50T N9 "C1'" "H1'" 110.596 3.00 +50T N9 "C1'" "C2'" 113.380 2.77 +50T N9 "C1'" "O4'" 108.577 1.50 +50T N9 "C1'" "H1'" 109.411 1.50 50T "C2'" "C1'" "O4'" 106.114 1.65 50T "C2'" "C1'" "H1'" 109.222 1.50 50T "O4'" "C1'" "H1'" 109.833 2.53 -50T O1B VB O3A 90.478 6.018 -50T O1B VB O2B 119.941 9.227 -50T O1B VB O4B 90.478 6.018 -50T O1B VB O3B 119.941 9.227 -50T O3A VB O2B 90.478 6.018 -50T O3A VB O4B 165.064 6.072 -50T O3A VB O3B 90.478 6.018 -50T O2B VB O4B 90.478 6.018 -50T O2B VB O3B 119.941 9.227 -50T O4B VB O3B 90.478 6.018 +50T O1B VB O3A 90.48 6.02 +50T O1B VB O2B 119.94 9.23 +50T O1B VB O4B 90.48 6.02 +50T O1B VB O3B 119.94 9.23 +50T O3A VB O2B 90.48 6.02 +50T O3A VB O4B 165.06 6.07 +50T O3A VB O3B 90.48 6.02 +50T O2B VB O4B 90.48 6.02 +50T O2B VB O3B 119.94 9.23 +50T O4B VB O3B 90.48 6.02 loop_ _chem_comp_tor.comp_id @@ -268,31 +267,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -50T const_20 N1 C2 N3 C4 0.000 0.0 1 -50T const_sp2_sp2_1 N3 C2 N1 C6 0.000 0.0 1 -50T sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -50T sp3_sp3_35 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 -50T sp3_sp3_40 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -50T sp3_sp3_11 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -50T sp3_sp3_49 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -50T sp3_sp3_54 "C5'" "O5'" PA O1A 60.000 10.0 3 -50T const_sp2_sp2_9 N9 C4 C5 N7 0.000 0.0 1 -50T const_12 N3 C4 C5 C6 0.000 0.0 1 -50T sp2_sp2_22 C5 C4 N9 C8 0.000 20.0 2 -50T const_13 C5 C4 N3 C2 0.000 0.0 1 -50T sp3_sp3_20 N9 "C1'" "C2'" "O2'" -60.000 10.0 3 -50T sp3_sp3_14 N9 "C1'" "O4'" "C4'" -60.000 10.0 3 -50T sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 10.0 6 -50T const_15 C4 C5 N7 C8 0.000 0.0 1 -50T const_sp2_sp2_5 C4 C5 C6 N1 0.000 0.0 1 -50T const_sp2_sp2_8 N7 C5 C6 N6 0.000 0.0 1 -50T sp2_sp2_23 C5 C6 N6 H61N 180.000 5.0 2 -50T sp2_sp2_26 N1 C6 N6 H62N 180.000 5.0 2 -50T const_sp2_sp2_3 C5 C6 N1 C2 0.000 0.0 1 -50T sp2_sp2_19 N7 C8 N9 C4 0.000 20.0 2 -50T const_17 N9 C8 N7 C5 0.000 0.0 1 -50T sp3_sp3_25 "C3'" "C2'" "O2'" "H2'" 180.000 10.0 3 -50T sp3_sp3_28 "C4'" "C3'" "O3'" "H3'" 180.000 10.0 3 +50T const_0 N1 C2 N3 C4 0.000 0.0 1 +50T const_1 N3 C2 N1 C6 0.000 0.0 1 +50T sp3_sp3_1 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +50T sp3_sp3_2 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 +50T sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +50T sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +50T sp3_sp3_5 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +50T sp3_sp3_6 "C5'" "O5'" PA O1A 60.000 10.0 3 +50T const_2 N9 C4 C5 C6 180.000 0.0 1 +50T const_3 C5 C4 N9 C8 0.000 0.0 1 +50T const_4 C5 C4 N3 C2 0.000 0.0 1 +50T sp3_sp3_7 N9 "C1'" "C2'" "O2'" -60.000 10.0 3 +50T sp3_sp3_8 N9 "C1'" "O4'" "C4'" -60.000 10.0 3 +50T sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +50T const_5 C4 C5 N7 C8 0.000 0.0 1 +50T const_6 C4 C5 C6 N6 180.000 0.0 1 +50T sp2_sp2_1 C5 C6 N6 H61N 180.000 5.0 2 +50T const_7 N6 C6 N1 C2 180.000 0.0 1 +50T const_8 N7 C8 N9 C4 0.000 0.0 1 +50T const_9 N9 C8 N7 C5 0.000 0.0 1 +50T sp3_sp3_9 "C3'" "C2'" "O2'" "H2'" 180.000 10.0 3 +50T sp3_sp3_10 "C4'" "C3'" "O3'" "H3'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -304,9 +300,9 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 50T chir_1 "C3'" "O3'" "C4'" "C2'" positive 50T chir_2 "C4'" "O4'" "C3'" "C5'" negative -50T chir_3 "C2'" "O2'" "C1'" "C3'" negative -50T chir_4 "C1'" "O4'" N9 "C2'" negative -50T chir_5 PA "O5'" O2A O3A both +50T chir_3 PA "O5'" O2A O3A both +50T chir_4 "C2'" "O2'" "C1'" "C3'" negative +50T chir_5 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -364,17 +360,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -50T acedrg 289 "dictionary generator" -50T acedrg_database 12 "data source" -50T rdkit 2019.09.1 "Chemoinformatics tool" -50T servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -50T servalcat 0.4.62 'optimization tool' +50T acedrg 311 'dictionary generator' +50T 'acedrg_database' 12 'data source' +50T rdkit 2019.09.1 'Chemoinformatics tool' +50T servalcat 0.4.93 'optimization tool' +50T metalCoord 0.1.63 'metal coordination analysis' loop_ _chem_comp_alias.comp_id diff --git a/5/51O.cif b/5/51O.cif index 35590bc45b..3719c4e6fe 100644 --- a/5/51O.cif +++ b/5/51O.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 51O 51O Au(caffein-2-ylidene)2 NON-POLYMER 54 30 . data_comp_51O - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,61 +20,61 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -51O AU AU AU AU 2.00 -3.541 0.294 -14.658 -51O O4 O4 O O 0 -5.303 0.314 -22.100 -51O C15 C15 C CR6 0 -4.674 0.285 -21.057 -51O N7 N7 N NR6 0 -3.292 0.498 -21.058 -51O C17 C17 C CH3 0 -2.695 0.755 -22.395 -51O C16 C16 C CR6 0 -2.431 0.497 -19.951 -51O O3 O3 O O 0 -1.210 0.699 -20.062 -51O C13 C13 C CR56 0 -3.119 0.239 -18.773 -51O N5 N5 N NH0 0 -2.628 0.167 -17.459 -51O C11 C11 C CH3 0 -1.687 -0.859 -17.020 -51O N8 N8 N NR6 0 -5.304 0.031 -19.846 -51O C18 C18 C CH3 0 -6.761 -0.183 -19.864 -51O C14 C14 C CR56 0 -4.518 0.017 -18.721 -51O N6 N6 N NH0 1 -4.780 -0.190 -17.355 -51O C12 C12 C CH3 0 -5.907 -0.873 -16.649 -51O C10 C10 C CSP -1 -3.709 0.307 -16.670 -51O C1 C1 C CSP -1 -3.292 0.292 -12.648 -51O N2 N2 N NH0 0 -2.276 0.851 -11.952 -51O C5 C5 C CR56 0 -2.499 0.401 -10.623 -51O C3 C3 C CH3 0 -1.007 0.710 -12.664 -51O N1 N1 N NH0 1 -4.368 0.382 -11.815 -51O C2 C2 C CH3 0 -5.711 0.887 -12.252 -51O C4 C4 C CR56 0 -3.876 0.076 -10.542 -51O N4 N4 N NR6 0 -4.456 -0.407 -9.397 -51O C8 C8 C CH3 0 -5.877 -0.763 -9.260 -51O C7 C7 C CR6 0 -3.637 -0.570 -8.290 -51O O2 O2 O O 0 -4.079 -0.993 -7.237 -51O N3 N3 N NR6 0 -2.284 -0.237 -8.410 -51O C9 C9 C CH3 0 -1.474 -0.446 -7.182 -51O C6 C6 C CR6 0 -1.625 0.256 -9.546 -51O O1 O1 O O 0 -0.409 0.517 -9.531 -51O H1 H1 H H 0 -1.754 0.983 -22.367 -51O H2 H2 H H 0 -3.151 1.498 -22.823 -51O H3 H3 H H 0 -2.797 -0.038 -22.948 -51O H4 H4 H H 0 -1.181 -0.527 -16.261 -51O H5 H5 H H 0 -1.078 -1.068 -17.748 -51O H6 H6 H H 0 -2.173 -1.660 -16.764 -51O H7 H7 H H 0 -7.002 -0.861 -19.217 -51O H8 H8 H H 0 -7.053 -0.478 -20.743 -51O H9 H9 H H 0 -7.211 0.650 -19.640 -51O H10 H10 H H 0 -5.617 -1.157 -15.767 -51O H11 H11 H H 0 -6.186 -1.650 -17.159 -51O H12 H12 H H 0 -6.654 -0.258 -16.561 -51O H13 H13 H H 0 -0.344 1.286 -12.250 -51O H14 H14 H H 0 -1.118 0.969 -13.593 -51O H15 H15 H H 0 -0.712 -0.214 -12.617 -51O H16 H16 H H 0 -6.391 0.226 -12.049 -51O H17 H17 H H 0 -5.704 1.055 -13.206 -51O H18 H18 H H 0 -5.913 1.712 -11.782 -51O H19 H19 H H 0 -5.993 -1.453 -8.584 -51O H20 H20 H H 0 -6.210 -1.101 -10.107 -51O H21 H21 H H 0 -6.385 0.027 -9.005 -51O H22 H22 H H 0 -1.871 0.037 -6.438 -51O H23 H23 H H 0 -0.555 -0.149 -7.258 -51O H24 H24 H H 0 -1.463 -1.393 -6.967 +51O AU AU AU AU 2.00 -3.514 0.045 -14.685 +51O O4 O4 O O 0 -5.301 -0.033 -22.194 +51O C15 C15 C CR6 0 -4.674 0.023 -21.152 +51O N7 N7 N NR6 0 -3.284 0.142 -21.171 +51O C17 C17 C CH3 0 -2.672 0.197 -22.525 +51O C16 C16 C CR6 0 -2.427 0.216 -20.062 +51O O3 O3 O O 0 -1.215 0.320 -20.205 +51O C13 C13 C CR56 0 -3.154 0.151 -18.832 +51O N5 N5 N NR5 0 -2.665 0.193 -17.544 +51O C11 C11 C CH3 0 -1.281 0.314 -17.076 +51O N8 N8 N NR6 0 -5.311 -0.038 -19.921 +51O C18 C18 C CH3 0 -6.779 -0.163 -19.918 +51O C14 C14 C CR56 0 -4.529 0.029 -18.781 +51O N6 N6 N NR5 1 -4.870 -0.000 -17.413 +51O C12 C12 C CH3 0 -6.150 -0.116 -16.704 +51O C10 C10 C CR5 -1 -3.714 0.097 -16.695 +51O C1 C1 C CR5 -1 -3.392 0.030 -12.668 +51O N2 N2 N NR5 0 -2.222 0.112 -11.994 +51O C5 C5 C CR56 0 -2.501 0.026 -10.647 +51O C3 C3 C CH3 0 -0.931 0.261 -12.671 +51O N1 N1 N NR5 1 -4.419 -0.106 -11.780 +51O C2 C2 C CH3 0 -5.795 -0.210 -12.281 +51O C4 C4 C CR56 0 -3.866 -0.110 -10.483 +51O N4 N4 N NR6 0 -4.457 -0.218 -9.236 +51O C8 C8 C CH3 0 -5.905 -0.365 -9.011 +51O C7 C7 C CR6 0 -3.633 -0.189 -8.120 +51O O2 O2 O O 0 -4.087 -0.281 -6.994 +51O N3 N3 N NR6 0 -2.259 -0.048 -8.317 +51O C9 C9 C CH3 0 -1.440 -0.029 -7.077 +51O C6 C6 C CR6 0 -1.588 0.063 -9.545 +51O O1 O1 O O 0 -0.370 0.180 -9.592 +51O H1 H1 H H 0 -1.717 0.357 -22.519 +51O H2 H2 H H 0 -3.073 0.919 -23.037 +51O H3 H3 H H 0 -2.834 -0.643 -22.985 +51O H4 H4 H H 0 -1.268 0.699 -16.187 +51O H5 H5 H H 0 -0.785 0.887 -17.678 +51O H6 H6 H H 0 -0.870 -0.564 -17.053 +51O H7 H7 H H 0 -7.034 -0.960 -19.422 +51O H8 H8 H H 0 -7.126 -0.233 -20.823 +51O H9 H9 H H 0 -7.167 0.620 -19.491 +51O H10 H10 H H 0 -6.002 -0.140 -15.747 +51O H11 H11 H H 0 -6.596 -0.932 -16.976 +51O H12 H12 H H 0 -6.709 0.645 -16.922 +51O H13 H13 H H 0 -0.348 0.820 -12.138 +51O H14 H14 H H 0 -1.061 0.672 -13.538 +51O H15 H15 H H 0 -0.525 -0.611 -12.785 +51O H16 H16 H H 0 -6.191 -1.037 -11.968 +51O H17 H17 H H 0 -5.801 -0.200 -13.249 +51O H18 H18 H H 0 -6.314 0.540 -11.951 +51O H19 H19 H H 0 -6.103 -0.471 -8.066 +51O H20 H20 H H 0 -6.227 -1.150 -9.486 +51O H21 H21 H H 0 -6.365 0.425 -9.344 +51O H22 H22 H H 0 -1.761 0.668 -6.480 +51O H23 H23 H H 0 -0.497 0.135 -7.228 +51O H24 H24 H H 0 -1.524 -0.886 -6.628 loop_ _chem_comp_acedrg.comp_id @@ -146,35 +145,35 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -51O C10 AU SING n 2.01 0.03 2.01 0.03 -51O AU C1 SING n 2.01 0.03 2.01 0.03 +51O C10 AU SINGLE n 2.01 0.03 2.01 0.03 +51O AU C1 SINGLE n 2.01 0.03 2.01 0.03 51O N7 C17 SINGLE n 1.466 0.0200 1.466 0.0200 51O O4 C15 DOUBLE n 1.217 0.0100 1.217 0.0100 51O C15 N7 SINGLE y 1.395 0.0100 1.395 0.0100 -51O N7 C16 SINGLE y 1.396 0.0131 1.396 0.0131 +51O N7 C16 SINGLE y 1.402 0.0103 1.402 0.0103 51O C15 N8 SINGLE y 1.378 0.0132 1.378 0.0132 -51O C16 O3 DOUBLE n 1.241 0.0191 1.241 0.0191 -51O C16 C13 SINGLE y 1.391 0.0123 1.391 0.0123 +51O C16 O3 DOUBLE n 1.224 0.0119 1.224 0.0119 +51O C16 C13 SINGLE y 1.428 0.0100 1.428 0.0100 51O N8 C18 SINGLE n 1.466 0.0100 1.466 0.0100 -51O N8 C14 SINGLE y 1.363 0.0104 1.363 0.0104 -51O C13 C14 DOUBLE y 1.423 0.0200 1.423 0.0200 -51O C13 N5 SINGLE n 1.410 0.0194 1.410 0.0194 -51O C14 N6 SINGLE n 1.365 0.0200 1.365 0.0200 -51O N5 C11 SINGLE n 1.457 0.0102 1.457 0.0102 -51O N5 C10 SINGLE n 1.343 0.0200 1.343 0.0200 -51O N6 C12 SINGLE n 1.483 0.0200 1.483 0.0200 -51O N6 C10 DOUBLE n 1.362 0.0113 1.362 0.0113 -51O C1 N2 SINGLE n 1.343 0.0200 1.343 0.0200 -51O C1 N1 DOUBLE n 1.362 0.0113 1.362 0.0113 -51O N2 C3 SINGLE n 1.457 0.0102 1.457 0.0102 -51O N2 C5 SINGLE n 1.410 0.0194 1.410 0.0194 -51O N1 C2 SINGLE n 1.483 0.0200 1.483 0.0200 -51O N1 C4 SINGLE n 1.365 0.0200 1.365 0.0200 -51O C5 C4 DOUBLE y 1.423 0.0200 1.423 0.0200 -51O C5 C6 SINGLE y 1.391 0.0123 1.391 0.0123 -51O C4 N4 SINGLE y 1.363 0.0104 1.363 0.0104 -51O C6 O1 DOUBLE n 1.241 0.0191 1.241 0.0191 -51O N3 C6 SINGLE y 1.396 0.0131 1.396 0.0131 +51O N8 C14 SINGLE y 1.367 0.0123 1.367 0.0123 +51O C13 C14 DOUBLE y 1.366 0.0176 1.366 0.0176 +51O C13 N5 SINGLE y 1.365 0.0200 1.365 0.0200 +51O C14 N6 SINGLE y 1.365 0.0200 1.365 0.0200 +51O N5 C11 SINGLE n 1.463 0.0100 1.463 0.0100 +51O N5 C10 SINGLE y 1.362 0.0200 1.362 0.0200 +51O N6 C12 SINGLE n 1.463 0.0100 1.463 0.0100 +51O N6 C10 DOUBLE y 1.362 0.0200 1.362 0.0200 +51O C1 N2 SINGLE y 1.362 0.0200 1.362 0.0200 +51O C1 N1 DOUBLE y 1.362 0.0200 1.362 0.0200 +51O N2 C3 SINGLE n 1.463 0.0100 1.463 0.0100 +51O N2 C5 SINGLE y 1.365 0.0200 1.365 0.0200 +51O N1 C2 SINGLE n 1.463 0.0100 1.463 0.0100 +51O N1 C4 SINGLE y 1.365 0.0200 1.365 0.0200 +51O C5 C4 DOUBLE y 1.366 0.0176 1.366 0.0176 +51O C5 C6 SINGLE y 1.428 0.0100 1.428 0.0100 +51O C4 N4 SINGLE y 1.367 0.0123 1.367 0.0123 +51O C6 O1 DOUBLE n 1.224 0.0119 1.224 0.0119 +51O N3 C6 SINGLE y 1.402 0.0103 1.402 0.0103 51O N4 C8 SINGLE n 1.466 0.0100 1.466 0.0100 51O N4 C7 SINGLE y 1.378 0.0132 1.378 0.0132 51O C7 N3 SINGLE y 1.395 0.0100 1.395 0.0100 @@ -183,21 +182,21 @@ _chem_comp_bond.value_dist_esd 51O C17 H1 SINGLE n 1.092 0.0100 0.971 0.0200 51O C17 H2 SINGLE n 1.092 0.0100 0.971 0.0200 51O C17 H3 SINGLE n 1.092 0.0100 0.971 0.0200 -51O C11 H4 SINGLE n 1.092 0.0100 0.971 0.0162 -51O C11 H5 SINGLE n 1.092 0.0100 0.971 0.0162 -51O C11 H6 SINGLE n 1.092 0.0100 0.971 0.0162 +51O C11 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C11 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C11 H6 SINGLE n 1.092 0.0100 0.969 0.0150 51O C18 H7 SINGLE n 1.092 0.0100 0.973 0.0149 51O C18 H8 SINGLE n 1.092 0.0100 0.973 0.0149 51O C18 H9 SINGLE n 1.092 0.0100 0.973 0.0149 -51O C12 H10 SINGLE n 1.092 0.0100 0.971 0.0160 -51O C12 H11 SINGLE n 1.092 0.0100 0.971 0.0160 -51O C12 H12 SINGLE n 1.092 0.0100 0.971 0.0160 -51O C3 H13 SINGLE n 1.092 0.0100 0.971 0.0162 -51O C3 H14 SINGLE n 1.092 0.0100 0.971 0.0162 -51O C3 H15 SINGLE n 1.092 0.0100 0.971 0.0162 -51O C2 H16 SINGLE n 1.092 0.0100 0.971 0.0160 -51O C2 H17 SINGLE n 1.092 0.0100 0.971 0.0160 -51O C2 H18 SINGLE n 1.092 0.0100 0.971 0.0160 +51O C12 H10 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C12 H11 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C12 H12 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C3 H13 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C3 H14 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C3 H15 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C2 H16 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C2 H17 SINGLE n 1.092 0.0100 0.969 0.0150 +51O C2 H18 SINGLE n 1.092 0.0100 0.969 0.0150 51O C8 H19 SINGLE n 1.092 0.0100 0.973 0.0149 51O C8 H20 SINGLE n 1.092 0.0100 0.973 0.0149 51O C8 H21 SINGLE n 1.092 0.0100 0.973 0.0149 @@ -212,105 +211,109 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -51O O4 C15 N7 121.347 1.50 -51O O4 C15 N8 121.360 1.50 -51O N7 C15 N8 117.293 1.50 -51O C17 N7 C15 115.950 1.50 -51O C17 N7 C16 117.011 1.50 -51O C15 N7 C16 127.039 1.50 -51O N7 C17 H1 109.777 3.00 -51O N7 C17 H2 109.777 3.00 -51O N7 C17 H3 109.777 3.00 -51O H1 C17 H2 109.413 3.00 -51O H1 C17 H3 109.413 3.00 -51O H2 C17 H3 109.413 3.00 -51O N7 C16 O3 121.440 1.73 -51O N7 C16 C13 111.237 1.50 -51O O3 C16 C13 127.323 1.50 -51O C16 C13 C14 122.786 1.50 -51O C16 C13 N5 128.829 2.02 -51O C14 C13 N5 108.385 2.27 -51O C13 N5 C11 120.286 3.00 -51O C13 N5 C10 107.713 3.00 -51O C11 N5 C10 109.471 3.00 -51O N5 C11 H4 109.181 1.50 -51O N5 C11 H5 109.181 1.50 -51O N5 C11 H6 109.181 1.50 -51O H4 C11 H5 109.440 1.50 -51O H4 C11 H6 109.440 1.50 -51O H5 C11 H6 109.440 1.50 -51O C15 N8 C18 118.423 1.50 -51O C15 N8 C14 118.417 1.50 -51O C18 N8 C14 123.160 1.50 -51O N8 C18 H7 109.527 1.50 -51O N8 C18 H8 109.527 1.50 -51O N8 C18 H9 109.527 1.50 -51O H7 C18 H8 109.459 1.50 -51O H7 C18 H9 109.459 1.50 -51O H8 C18 H9 109.459 1.50 -51O N8 C14 C13 123.227 1.50 -51O N8 C14 N6 128.858 1.50 -51O C13 C14 N6 107.915 3.00 -51O C14 N6 C12 124.806 2.32 -51O C14 N6 C10 108.275 3.00 -51O C12 N6 C10 126.919 3.00 -51O N6 C12 H10 109.437 1.50 -51O N6 C12 H11 109.437 1.50 -51O N6 C12 H12 109.437 1.50 -51O H10 C12 H11 109.440 1.50 -51O H10 C12 H12 109.440 1.50 -51O H11 C12 H12 109.440 1.50 -51O N5 C10 N6 107.713 3.00 -51O N2 C1 N1 107.713 3.00 -51O C1 N2 C3 109.471 3.00 -51O C1 N2 C5 107.713 3.00 -51O C3 N2 C5 120.286 3.00 -51O N2 C5 C4 108.385 2.27 -51O N2 C5 C6 128.829 2.02 -51O C4 C5 C6 122.786 1.50 -51O N2 C3 H13 109.181 1.50 -51O N2 C3 H14 109.181 1.50 -51O N2 C3 H15 109.181 1.50 -51O H13 C3 H14 109.440 1.50 -51O H13 C3 H15 109.440 1.50 -51O H14 C3 H15 109.440 1.50 -51O C1 N1 C2 126.919 3.00 -51O C1 N1 C4 108.275 3.00 -51O C2 N1 C4 124.806 2.32 -51O N1 C2 H16 109.437 1.50 -51O N1 C2 H17 109.437 1.50 -51O N1 C2 H18 109.437 1.50 -51O H16 C2 H17 109.440 1.50 -51O H16 C2 H18 109.440 1.50 -51O H17 C2 H18 109.440 1.50 -51O N1 C4 C5 107.915 3.00 -51O N1 C4 N4 128.858 1.50 -51O C5 C4 N4 123.227 1.50 -51O C4 N4 C8 123.160 1.50 -51O C4 N4 C7 118.417 1.50 -51O C8 N4 C7 118.423 1.50 -51O N4 C8 H19 109.527 1.50 -51O N4 C8 H20 109.527 1.50 -51O N4 C8 H21 109.527 1.50 -51O H19 C8 H20 109.459 1.50 -51O H19 C8 H21 109.459 1.50 -51O H20 C8 H21 109.459 1.50 -51O N4 C7 N3 117.293 1.50 -51O N4 C7 O2 121.360 1.50 -51O N3 C7 O2 121.347 1.50 -51O C6 N3 C7 127.039 1.50 -51O C6 N3 C9 117.011 1.50 -51O C7 N3 C9 115.950 1.50 -51O N3 C9 H22 109.777 3.00 -51O N3 C9 H23 109.777 3.00 -51O N3 C9 H24 109.777 3.00 -51O H22 C9 H23 109.413 3.00 -51O H22 C9 H24 109.413 3.00 -51O H23 C9 H24 109.413 3.00 -51O C5 C6 O1 127.323 1.50 -51O C5 C6 N3 111.237 1.50 -51O O1 C6 N3 121.440 1.73 -51O C10 AU C1 177.602 2.149 +51O AU C10 N5 126.0405 5.0 +51O AU C10 N6 126.0405 5.0 +51O AU C1 N2 126.0405 5.0 +51O AU C1 N1 126.0405 5.0 +51O O4 C15 N7 121.347 1.50 +51O O4 C15 N8 121.360 1.50 +51O N7 C15 N8 117.293 1.50 +51O C17 N7 C15 115.950 1.50 +51O C17 N7 C16 117.011 1.50 +51O C15 N7 C16 127.039 1.50 +51O N7 C17 H1 109.777 3.00 +51O N7 C17 H2 109.777 3.00 +51O N7 C17 H3 109.777 3.00 +51O H1 C17 H2 109.413 3.00 +51O H1 C17 H3 109.413 3.00 +51O H2 C17 H3 109.413 3.00 +51O N7 C16 O3 121.440 1.73 +51O N7 C16 C13 111.237 1.50 +51O O3 C16 C13 127.323 1.50 +51O C16 C13 C14 122.786 1.50 +51O C16 C13 N5 129.093 3.00 +51O C14 C13 N5 108.121 3.00 +51O C13 N5 C11 127.223 2.32 +51O C13 N5 C10 107.919 3.00 +51O C11 N5 C10 124.858 3.00 +51O N5 C11 H4 109.437 1.50 +51O N5 C11 H5 109.437 1.50 +51O N5 C11 H6 109.437 1.50 +51O H4 C11 H5 109.440 1.50 +51O H4 C11 H6 109.440 1.50 +51O H5 C11 H6 109.440 1.50 +51O C15 N8 C18 118.423 1.50 +51O C15 N8 C14 118.417 1.50 +51O C18 N8 C14 123.160 1.50 +51O N8 C18 H7 109.527 1.50 +51O N8 C18 H8 109.527 1.50 +51O N8 C18 H9 109.527 1.50 +51O H7 C18 H8 109.459 1.50 +51O H7 C18 H9 109.459 1.50 +51O H8 C18 H9 109.459 1.50 +51O N8 C14 C13 123.231 1.50 +51O N8 C14 N6 128.648 1.50 +51O C13 C14 N6 108.121 3.00 +51O C14 N6 C12 127.223 2.32 +51O C14 N6 C10 107.919 3.00 +51O C12 N6 C10 124.858 3.00 +51O N6 C12 H10 109.437 1.50 +51O N6 C12 H11 109.437 1.50 +51O N6 C12 H12 109.437 1.50 +51O H10 C12 H11 109.440 1.50 +51O H10 C12 H12 109.440 1.50 +51O H11 C12 H12 109.440 1.50 +51O N5 C10 N6 107.919 3.00 +51O N2 C1 N1 107.919 3.00 +51O C1 N2 C3 124.858 3.00 +51O C1 N2 C5 107.919 3.00 +51O C3 N2 C5 127.223 2.32 +51O N2 C5 C4 108.121 3.00 +51O N2 C5 C6 129.093 3.00 +51O C4 C5 C6 122.786 1.50 +51O N2 C3 H13 109.437 1.50 +51O N2 C3 H14 109.437 1.50 +51O N2 C3 H15 109.437 1.50 +51O H13 C3 H14 109.440 1.50 +51O H13 C3 H15 109.440 1.50 +51O H14 C3 H15 109.440 1.50 +51O C1 N1 C2 124.858 3.00 +51O C1 N1 C4 107.919 3.00 +51O C2 N1 C4 127.223 2.32 +51O N1 C2 H16 109.437 1.50 +51O N1 C2 H17 109.437 1.50 +51O N1 C2 H18 109.437 1.50 +51O H16 C2 H17 109.440 1.50 +51O H16 C2 H18 109.440 1.50 +51O H17 C2 H18 109.440 1.50 +51O N1 C4 C5 108.125 3.00 +51O N1 C4 N4 128.648 1.50 +51O C5 C4 N4 123.227 1.50 +51O C4 N4 C8 123.160 1.50 +51O C4 N4 C7 118.417 1.50 +51O C8 N4 C7 118.423 1.50 +51O N4 C8 H19 109.527 1.50 +51O N4 C8 H20 109.527 1.50 +51O N4 C8 H21 109.527 1.50 +51O H19 C8 H20 109.459 1.50 +51O H19 C8 H21 109.459 1.50 +51O H20 C8 H21 109.459 1.50 +51O N4 C7 N3 117.293 1.50 +51O N4 C7 O2 121.360 1.50 +51O N3 C7 O2 121.347 1.50 +51O C6 N3 C7 127.039 1.50 +51O C6 N3 C9 117.011 1.50 +51O C7 N3 C9 115.950 1.50 +51O N3 C9 H22 109.777 3.00 +51O N3 C9 H23 109.777 3.00 +51O N3 C9 H24 109.777 3.00 +51O H22 C9 H23 109.413 3.00 +51O H22 C9 H24 109.413 3.00 +51O H23 C9 H24 109.413 3.00 +51O C5 C6 O1 127.323 1.50 +51O C5 C6 N3 111.237 1.50 +51O O1 C6 N3 121.440 1.73 +51O C10 AU C1 177.6 2.15 loop_ _chem_comp_tor.comp_id @@ -322,86 +325,90 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -51O sp2_sp2_5 C13 C14 N6 C10 0.000 5.0 1 -51O sp2_sp2_8 N8 C14 N6 C12 0.000 5.0 1 -51O sp2_sp3_19 C14 N6 C12 H10 150.000 20.0 6 -51O other_tor_2 N5 C10 N6 C12 180.000 20.0 1 -51O other_tor_6 N1 C1 N2 C3 180.000 20.0 1 -51O other_tor_8 N2 C1 N1 C2 180.000 20.0 1 -51O sp2_sp2_2 C4 C5 N2 C3 180.000 20.0 2 -51O sp2_sp3_25 C1 N2 C3 H13 150.000 10.0 6 -51O const_25 N1 C4 C5 N2 0.000 0.0 1 -51O const_28 N4 C4 C5 C6 0.000 0.0 1 -51O const_53 C4 C5 C6 N3 0.000 0.0 1 -51O const_56 N2 C5 C6 O1 0.000 0.0 1 -51O sp2_sp3_31 C1 N1 C2 H16 150.000 20.0 6 -51O sp2_sp2_29 C5 C4 N1 C1 0.000 5.0 1 -51O sp2_sp2_32 N4 C4 N1 C2 0.000 5.0 1 -51O const_sp2_sp2_9 N8 C15 N7 C16 0.000 0.0 1 -51O const_12 O4 C15 N7 C17 0.000 0.0 1 -51O const_49 N7 C15 N8 C14 0.000 0.0 1 -51O const_52 O4 C15 N8 C18 0.000 0.0 1 -51O const_33 C5 C4 N4 C7 0.000 0.0 1 -51O const_36 N1 C4 N4 C8 0.000 0.0 1 -51O sp2_sp3_37 C4 N4 C8 H19 150.000 20.0 6 -51O const_37 N3 C7 N4 C4 0.000 0.0 1 -51O const_40 O2 C7 N4 C8 0.000 0.0 1 -51O const_41 N4 C7 N3 C6 0.000 0.0 1 -51O const_44 O2 C7 N3 C9 0.000 0.0 1 -51O sp2_sp3_43 C6 N3 C9 H22 150.000 20.0 6 -51O const_45 C5 C6 N3 C7 0.000 0.0 1 -51O const_48 O1 C6 N3 C9 0.000 0.0 1 -51O sp2_sp3_1 C15 N7 C17 H1 150.000 20.0 6 -51O const_13 C13 C16 N7 C15 0.000 0.0 1 -51O const_16 O3 C16 N7 C17 0.000 0.0 1 -51O const_17 C14 C13 C16 N7 0.000 0.0 1 -51O const_20 N5 C13 C16 O3 0.000 0.0 1 -51O const_sp2_sp2_1 C16 C13 C14 N8 0.000 0.0 1 -51O const_sp2_sp2_4 N5 C13 C14 N6 0.000 0.0 1 -51O sp2_sp2_8 C16 C13 N5 C11 0.000 20.0 2 -51O other_tor_4 N6 C10 N5 C11 180.000 20.0 1 -51O sp2_sp3_13 C13 N5 C11 H4 150.000 10.0 6 -51O sp2_sp3_7 C15 N8 C18 H7 150.000 20.0 6 -51O const_21 C13 C14 N8 C15 0.000 0.0 1 -51O const_24 N6 C14 N8 C18 0.000 0.0 1 +51O const_0 N8 C14 N6 C12 0.000 0.0 1 +51O sp2_sp3_1 C14 N6 C12 H10 150.000 20.0 6 +51O const_1 N5 C10 N6 C12 180.000 0.0 1 +51O const_2 N1 C1 N2 C3 180.000 0.0 1 +51O const_3 N2 C1 N1 C2 180.000 0.0 1 +51O const_4 C4 C5 N2 C3 180.000 0.0 1 +51O sp2_sp3_2 C1 N2 C3 H13 150.000 20.0 6 +51O const_5 N1 C4 C5 N2 0.000 0.0 1 +51O const_6 N2 C5 C6 O1 0.000 0.0 1 +51O sp2_sp3_3 C1 N1 C2 H16 150.000 20.0 6 +51O const_7 C5 C4 N1 C2 180.000 0.0 1 +51O const_8 O4 C15 N7 C17 0.000 0.0 1 +51O const_9 O4 C15 N8 C18 0.000 0.0 1 +51O const_10 N1 C4 N4 C8 0.000 0.0 1 +51O sp2_sp3_4 C4 N4 C8 H19 150.000 20.0 6 +51O const_11 O2 C7 N4 C8 0.000 0.0 1 +51O const_12 O2 C7 N3 C9 0.000 0.0 1 +51O sp2_sp3_5 C6 N3 C9 H22 150.000 20.0 6 +51O const_13 O1 C6 N3 C9 0.000 0.0 1 +51O sp2_sp3_6 C15 N7 C17 H1 150.000 20.0 6 +51O const_14 O3 C16 N7 C17 0.000 0.0 1 +51O const_15 C14 C13 C16 O3 180.000 0.0 1 +51O const_16 C16 C13 C14 N8 0.000 0.0 1 +51O const_17 C16 C13 N5 C11 0.000 0.0 1 +51O const_18 N6 C10 N5 C11 180.000 0.0 1 +51O sp2_sp3_7 C13 N5 C11 H4 150.000 20.0 6 +51O sp2_sp3_8 C15 N8 C18 H7 150.000 20.0 6 +51O const_19 C13 C14 N8 C18 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +51O plan-5 AU 0.060 +51O plan-5 C10 0.060 +51O plan-5 N5 0.060 +51O plan-5 N6 0.060 +51O plan-6 AU 0.060 +51O plan-6 C1 0.060 +51O plan-6 N2 0.060 +51O plan-6 N1 0.060 +51O plan-1 C10 0.020 +51O plan-1 C11 0.020 +51O plan-1 C12 0.020 51O plan-1 C13 0.020 51O plan-1 C14 0.020 -51O plan-1 C15 0.020 51O plan-1 C16 0.020 -51O plan-1 C17 0.020 -51O plan-1 C18 0.020 51O plan-1 N5 0.020 51O plan-1 N6 0.020 -51O plan-1 N7 0.020 51O plan-1 N8 0.020 -51O plan-1 O3 0.020 -51O plan-1 O4 0.020 -51O plan-2 C4 0.020 -51O plan-2 C5 0.020 -51O plan-2 C6 0.020 -51O plan-2 C7 0.020 -51O plan-2 C8 0.020 -51O plan-2 C9 0.020 -51O plan-2 N1 0.020 -51O plan-2 N2 0.020 -51O plan-2 N3 0.020 -51O plan-2 N4 0.020 -51O plan-2 O1 0.020 -51O plan-2 O2 0.020 -51O plan-3 C10 0.020 -51O plan-3 C12 0.020 -51O plan-3 C14 0.020 -51O plan-3 N6 0.020 -51O plan-4 C1 0.020 -51O plan-4 C2 0.020 +51O plan-2 C13 0.020 +51O plan-2 C14 0.020 +51O plan-2 C15 0.020 +51O plan-2 C16 0.020 +51O plan-2 C17 0.020 +51O plan-2 C18 0.020 +51O plan-2 N5 0.020 +51O plan-2 N6 0.020 +51O plan-2 N7 0.020 +51O plan-2 N8 0.020 +51O plan-2 O3 0.020 +51O plan-2 O4 0.020 +51O plan-3 C1 0.020 +51O plan-3 C2 0.020 +51O plan-3 C3 0.020 +51O plan-3 C4 0.020 +51O plan-3 C5 0.020 +51O plan-3 C6 0.020 +51O plan-3 N1 0.020 +51O plan-3 N2 0.020 +51O plan-3 N4 0.020 51O plan-4 C4 0.020 +51O plan-4 C5 0.020 +51O plan-4 C6 0.020 +51O plan-4 C7 0.020 +51O plan-4 C8 0.020 +51O plan-4 C9 0.020 51O plan-4 N1 0.020 +51O plan-4 N2 0.020 +51O plan-4 N3 0.020 +51O plan-4 N4 0.020 +51O plan-4 O1 0.020 +51O plan-4 O2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -436,14 +443,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -51O acedrg 289 "dictionary generator" -51O acedrg_database 12 "data source" -51O rdkit 2019.09.1 "Chemoinformatics tool" -51O servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -51O servalcat 0.4.62 'optimization tool' +51O acedrg 311 'dictionary generator' +51O 'acedrg_database' 12 'data source' +51O rdkit 2019.09.1 'Chemoinformatics tool' +51O servalcat 0.4.93 'optimization tool' +51O metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/522.cif b/5/522.cif index 7d98191d9c..70abd5718e 100644 --- a/5/522.cif +++ b/5/522.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 522 522 "Peroxidized Heme" NON-POLYMER 76 44 . data_comp_522 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -522 FE FE FE FE 2.00 42.031 24.736 -16.629 -522 O1A O1A O O 0 50.558 24.219 -17.741 -522 CGA CGA C C 0 49.727 24.768 -16.987 -522 O2A O2A O OC -1 50.012 25.671 -16.172 -522 CBA CBA C CH2 0 48.275 24.308 -17.066 -522 CAA CAA C CH2 0 47.434 25.034 -18.112 -522 C2A C2A C CR5 0 45.984 24.619 -18.123 -522 C1A C1A C CR5 0 44.975 25.174 -17.360 -522 CHA CHA C C1 0 45.071 26.201 -16.404 -522 C3A C3A C CR5 0 45.422 23.630 -18.884 -522 CMA CMA C CH3 0 46.154 22.759 -19.873 -522 C4A C4A C CR5 0 44.086 23.572 -18.559 -522 CHB CHB C C1 0 43.085 22.734 -19.088 -522 C1B C1B C CR5 0 41.683 22.855 -19.027 -522 C2B C2B C CR5 0 40.740 22.263 -19.837 -522 CMB CMB C CH3 0 41.016 21.297 -20.962 -522 C3B C3B C CR5 0 39.481 22.706 -19.407 -522 CAB CAB C CH1 0 38.112 22.344 -19.937 -522 O2 O2 O O2 0 38.023 22.392 -21.363 -522 O1 O1 O OH1 0 38.061 23.796 -21.795 -522 CBB CBB C CH3 0 37.665 20.970 -19.483 -522 NA NA N NRD5 -1 43.819 24.521 -17.627 -522 ND ND N NRD5 0 42.956 25.990 -15.242 -522 C4D C4D C CR5 0 44.208 26.496 -15.334 -522 NB NB N NRD5 0 41.062 23.662 -18.134 -522 C4B C4B C CR5 0 39.727 23.590 -18.345 -522 CHC CHC C C1 0 38.811 24.297 -17.539 -522 NC NC N NRD5 -1 40.213 25.149 -15.759 -522 C1C C1C C CR5 0 38.992 24.890 -16.278 -522 C2C C2C C CR5 0 38.008 25.256 -15.363 -522 CMC CMC C CH3 0 36.522 25.117 -15.551 -522 C3C C3C C CR5 0 38.661 25.817 -14.234 -522 CAC CAC C C1 0 38.092 26.337 -12.967 -522 CBC CBC C C2 0 36.975 26.974 -12.706 -522 C4C C4C C CR5 0 40.023 25.682 -14.491 -522 CHD CHD C C1 0 41.106 26.121 -13.690 -522 C1D C1D C CR5 0 42.419 26.432 -14.078 -522 C2D C2D C CR5 0 43.334 27.232 -13.436 -522 CMD CMD C CH3 0 43.146 27.945 -12.121 -522 C3D C3D C CR5 0 44.458 27.266 -14.215 -522 CAD CAD C CH2 0 45.739 28.002 -13.911 -522 CBD CBD C CH2 0 46.759 27.165 -13.145 -522 CGD CGD C C 0 48.079 27.877 -12.862 -522 O2D O2D O O 0 48.129 28.647 -11.880 -522 O1D O1D O OC -1 49.042 27.653 -13.625 -522 H2 H2 H H 0 48.262 23.343 -17.264 -522 H3 H3 H H 0 47.858 24.433 -16.183 -522 H4 H4 H H 0 47.495 26.000 -17.946 -522 H5 H5 H H 0 47.832 24.884 -18.997 -522 H6 H6 H H 0 45.877 26.696 -16.421 -522 H7 H7 H H 0 46.784 23.293 -20.383 -522 H8 H8 H H 0 45.526 22.351 -20.489 -522 H9 H9 H H 0 46.635 22.062 -19.398 -522 H10 H10 H H 0 43.403 22.034 -19.639 -522 H11 H11 H H 0 41.901 21.456 -21.328 -522 H12 H12 H H 0 40.366 21.414 -21.671 -522 H13 H13 H H 0 40.967 20.387 -20.628 -522 H14 H14 H H 0 37.475 22.971 -19.585 -522 H15 H15 H H 0 38.005 23.775 -22.647 -522 H16 H16 H H 0 37.725 20.915 -18.522 -522 H17 H17 H H 0 38.233 20.300 -19.879 -522 H18 H18 H H 0 36.753 20.822 -19.757 -522 H19 H19 H H 0 37.916 24.297 -17.844 -522 H20 H20 H H 0 36.088 25.023 -14.688 -522 H21 H21 H H 0 36.327 24.330 -16.085 -522 H22 H22 H H 0 36.175 25.905 -16.001 -522 H23 H23 H H 0 38.663 26.291 -12.216 -522 H24 H24 H H 0 36.788 27.250 -11.824 -522 H25 H25 H H 0 36.353 27.143 -13.393 -522 H26 H26 H H 0 40.881 26.336 -12.797 -522 H27 H27 H H 0 43.979 27.950 -11.623 -522 H28 H28 H H 0 42.471 27.494 -11.590 -522 H29 H29 H H 0 42.865 28.860 -12.286 -522 H30 H30 H H 0 45.542 28.813 -13.392 -522 H31 H31 H H 0 46.148 28.305 -14.751 -522 H32 H32 H H 0 46.949 26.348 -13.661 -522 H33 H33 H H 0 46.362 26.888 -12.288 +522 FE FE FE FE 2.00 42.074 25.181 -16.858 +522 O1A O1A O O 0 50.113 22.193 -15.139 +522 CGA CGA C C 0 49.053 22.597 -14.615 +522 O2A O2A O OC -1 48.961 22.978 -13.429 +522 CBA CBA C CH2 0 47.794 22.626 -15.477 +522 CAA CAA C CH2 0 47.570 23.936 -16.226 +522 C2A C2A C CR5 0 46.210 24.059 -16.867 +522 C1A C1A C CR5 0 45.060 24.545 -16.273 +522 CHA CHA C C1 0 44.917 25.033 -14.963 +522 C3A C3A C CR5 0 45.882 23.701 -18.143 +522 CMA CMA C CH3 0 46.847 23.110 -19.140 +522 C4A C4A C CR5 0 44.543 23.969 -18.322 +522 CHB CHB C C1 0 43.757 23.768 -19.472 +522 C1B C1B C CR5 0 42.397 24.025 -19.723 +522 C2B C2B C CR5 0 41.726 23.790 -20.899 +522 CMB CMB C CH3 0 42.337 23.194 -22.144 +522 C3B C3B C CR5 0 40.396 24.188 -20.709 +522 CAB CAB C CH1 0 39.244 24.138 -21.689 +522 O2 O2 O O2 0 39.581 24.671 -22.972 +522 O1 O1 O OH1 0 39.705 26.132 -22.866 +522 CBB CBB C CH3 0 38.710 22.734 -21.884 +522 NA NA N NRD5 -1 44.044 24.494 -17.172 +522 ND ND N NRD5 1 42.579 25.706 -14.873 +522 C4D C4D C CR5 0 43.803 25.575 -14.301 +522 NB NB N NRD5 1 41.547 24.559 -18.811 +522 C4B C4B C CR5 0 40.324 24.666 -19.387 +522 CHC CHC C C1 0 39.211 25.187 -18.695 +522 NC NC N NRD5 -1 40.094 25.774 -16.509 +522 C1C C1C C CR5 0 39.067 25.682 -17.385 +522 C2C C2C C CR5 0 37.898 26.160 -16.792 +522 CMC CMC C CH3 0 36.533 26.208 -17.425 +522 C3C C3C C CR5 0 38.215 26.539 -15.459 +522 CAC CAC C C1 0 37.362 27.135 -14.388 +522 CBC CBC C C2 0 36.191 27.734 -14.377 +522 C4C C4C C CR5 0 39.585 26.313 -15.333 +522 CHD CHD C C1 0 40.401 26.545 -14.194 +522 C1D C1D C CR5 0 41.757 26.266 -13.947 +522 C2D C2D C CR5 0 42.466 26.481 -12.788 +522 CMD CMD C CH3 0 41.953 27.085 -11.505 +522 C3D C3D C CR5 0 43.748 26.061 -13.007 +522 CAD CAD C CH2 0 44.886 26.103 -12.019 +522 CBD CBD C CH2 0 45.039 24.831 -11.188 +522 CGD CGD C C 0 46.246 24.825 -10.255 +522 O2D O2D O O 0 46.115 25.341 -9.125 +522 O1D O1D O OC -1 47.303 24.303 -10.668 +522 H2 H2 H H 0 47.845 21.891 -16.131 +522 H3 H3 H H 0 47.015 22.454 -14.899 +522 H4 H4 H H 0 47.701 24.680 -15.599 +522 H5 H5 H H 0 48.270 24.032 -16.908 +522 H6 H6 H H 0 45.698 24.969 -14.434 +522 H7 H7 H H 0 47.641 23.666 -19.196 +522 H8 H8 H H 0 46.440 23.059 -20.018 +522 H9 H9 H H 0 47.101 22.218 -18.854 +522 H10 H10 H H 0 44.225 23.389 -20.201 +522 H11 H11 H H 0 43.180 23.636 -22.337 +522 H12 H12 H H 0 41.745 23.304 -22.902 +522 H13 H13 H H 0 42.500 22.248 -22.002 +522 H14 H14 H H 0 38.520 24.662 -21.337 +522 H15 H15 H H 0 39.906 26.402 -23.651 +522 H16 H16 H H 0 38.488 22.353 -21.026 +522 H17 H17 H H 0 39.381 22.191 -22.313 +522 H18 H18 H H 0 37.920 22.765 -22.435 +522 H19 H19 H H 0 38.414 25.214 -19.202 +522 H20 H20 H H 0 35.850 26.136 -16.741 +522 H21 H21 H H 0 36.428 25.470 -18.046 +522 H22 H22 H H 0 36.424 27.048 -17.901 +522 H23 H23 H H 0 37.702 27.045 -13.512 +522 H24 H24 H H 0 35.810 27.999 -13.556 +522 H25 H25 H H 0 35.748 27.930 -15.185 +522 H26 H26 H H 0 39.959 26.993 -13.489 +522 H27 H27 H H 0 42.359 26.642 -10.743 +522 H28 H28 H H 0 40.990 26.979 -11.446 +522 H29 H29 H H 0 42.173 28.030 -11.480 +522 H30 H30 H H 0 44.770 26.864 -11.410 +522 H31 H31 H H 0 45.728 26.265 -12.498 +522 H32 H32 H H 0 45.110 24.061 -11.798 +522 H33 H33 H H 0 44.224 24.707 -10.648 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -522 NB FE SING n 2.04 0.09 2.04 0.09 -522 NA FE SING n 2.04 0.09 2.04 0.09 -522 FE NC SING n 2.04 0.09 2.04 0.09 -522 FE ND SING n 2.04 0.09 2.04 0.09 +522 NB FE SINGLE n 2.04 0.09 2.04 0.09 +522 NA FE SINGLE n 2.04 0.09 2.04 0.09 +522 FE NC SINGLE n 2.04 0.09 2.04 0.09 +522 FE ND SINGLE n 2.04 0.09 2.04 0.09 522 O2 O1 SINGLE n 1.469 0.0100 1.469 0.0100 522 CAB O2 SINGLE n 1.426 0.0184 1.426 0.0184 522 CAB CBB SINGLE n 1.513 0.0100 1.513 0.0100 @@ -282,150 +281,158 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -522 CBA CGA O1A 117.968 3.00 -522 CBA CGA O2A 117.968 3.00 -522 O1A CGA O2A 124.063 1.82 -522 CAA CBA CGA 114.716 3.00 -522 CAA CBA H2 108.790 1.50 -522 CAA CBA H3 108.790 1.50 -522 CGA CBA H2 108.586 1.50 -522 CGA CBA H3 108.586 1.50 -522 H2 CBA H3 107.505 1.50 -522 C2A CAA CBA 113.932 3.00 -522 C2A CAA H4 109.001 1.50 -522 C2A CAA H5 109.001 1.50 -522 CBA CAA H4 108.631 1.50 -522 CBA CAA H5 108.631 1.50 -522 H4 CAA H5 107.419 2.31 -522 C3A C2A C1A 108.632 3.00 -522 C3A C2A CAA 125.990 1.50 -522 C1A C2A CAA 125.377 3.00 -522 NA C1A C2A 108.743 1.50 -522 NA C1A CHA 122.751 3.00 -522 C2A C1A CHA 128.506 3.00 -522 C1A CHA C4D 124.237 3.00 -522 C1A CHA H6 117.882 3.00 -522 C4D CHA H6 117.882 3.00 -522 CMA C3A C4A 126.624 1.50 -522 CMA C3A C2A 124.744 3.00 -522 C4A C3A C2A 108.632 3.00 -522 C3A CMA H7 109.572 1.50 -522 C3A CMA H8 109.572 1.50 -522 C3A CMA H9 109.572 1.50 -522 H7 CMA H8 109.322 1.87 -522 H7 CMA H9 109.322 1.87 -522 H8 CMA H9 109.322 1.87 -522 CHB C4A C3A 128.506 3.00 -522 CHB C4A NA 122.751 3.00 -522 C3A C4A NA 108.743 1.50 -522 C1B CHB C4A 124.237 3.00 -522 C1B CHB H10 117.882 3.00 -522 C4A CHB H10 117.882 3.00 -522 C2B C1B CHB 128.506 3.00 -522 C2B C1B NB 108.743 1.50 -522 CHB C1B NB 122.751 3.00 -522 CMB C2B C3B 124.624 3.00 -522 CMB C2B C1B 126.744 1.50 -522 C3B C2B C1B 108.632 3.00 -522 C2B CMB H11 109.572 1.50 -522 C2B CMB H12 109.572 1.50 -522 C2B CMB H13 109.572 1.50 -522 H11 CMB H12 109.322 1.87 -522 H11 CMB H13 109.322 1.87 -522 H12 CMB H13 109.322 1.87 -522 CAB C3B C2B 125.684 3.00 -522 CAB C3B C4B 125.684 3.00 -522 C2B C3B C4B 108.632 3.00 -522 O2 CAB CBB 109.581 3.00 -522 O2 CAB C3B 110.491 3.00 -522 O2 CAB H14 109.326 1.50 -522 CBB CAB C3B 112.400 1.50 -522 CBB CAB H14 108.106 1.50 -522 C3B CAB H14 108.777 1.50 -522 O1 O2 CAB 107.891 3.00 -522 O2 O1 H15 105.514 3.00 -522 CAB CBB H16 109.487 1.50 -522 CAB CBB H17 109.487 1.50 -522 CAB CBB H18 109.487 1.50 -522 H16 CBB H17 109.472 1.50 -522 H16 CBB H18 109.472 1.50 -522 H17 CBB H18 109.472 1.50 -522 C4A NA C1A 105.249 3.00 -522 C4D ND C1D 105.249 3.00 -522 CHA C4D ND 122.751 3.00 -522 CHA C4D C3D 128.506 3.00 -522 ND C4D C3D 108.743 1.50 -522 C1B NB C4B 105.249 3.00 -522 C3B C4B NB 108.743 1.50 -522 C3B C4B CHC 128.506 3.00 -522 NB C4B CHC 122.751 3.00 -522 C4B CHC C1C 124.237 3.00 -522 C4B CHC H19 117.882 3.00 -522 C1C CHC H19 117.882 3.00 -522 C1C NC C4C 105.796 3.00 -522 CHC C1C C2C 128.232 3.00 -522 CHC C1C NC 122.477 3.00 -522 C2C C1C NC 109.291 1.50 -522 CMC C2C C1C 126.778 1.50 -522 CMC C2C C3C 125.036 3.00 -522 C1C C2C C3C 108.186 3.00 -522 C2C CMC H20 109.572 1.50 -522 C2C CMC H21 109.572 1.50 -522 C2C CMC H22 109.572 1.50 -522 H20 CMC H21 109.322 1.87 -522 H20 CMC H22 109.322 1.87 -522 H21 CMC H22 109.322 1.87 -522 C2C C3C C4C 107.432 3.00 -522 C2C C3C CAC 125.770 3.00 -522 C4C C3C CAC 126.798 3.00 -522 C3C CAC CBC 127.109 3.00 -522 C3C CAC H23 116.019 1.61 -522 CBC CAC H23 116.872 2.59 -522 CAC CBC H24 119.970 1.50 -522 CAC CBC H25 119.970 1.50 -522 H24 CBC H25 120.061 1.50 -522 NC C4C C3C 109.294 2.29 -522 NC C4C CHD 121.757 3.00 -522 C3C C4C CHD 128.949 3.00 -522 C4C CHD C1D 124.237 3.00 -522 C4C CHD H26 117.882 3.00 -522 C1D CHD H26 117.882 3.00 -522 ND C1D CHD 122.751 3.00 -522 ND C1D C2D 108.743 1.50 -522 CHD C1D C2D 128.506 3.00 -522 C1D C2D C3D 108.632 3.00 -522 C1D C2D CMD 126.624 1.50 -522 C3D C2D CMD 124.744 3.00 -522 C2D CMD H27 109.572 1.50 -522 C2D CMD H28 109.572 1.50 -522 C2D CMD H29 109.572 1.50 -522 H27 CMD H28 109.322 1.87 -522 H27 CMD H29 109.322 1.87 -522 H28 CMD H29 109.322 1.87 -522 C4D C3D C2D 108.632 3.00 -522 C4D C3D CAD 125.377 3.00 -522 C2D C3D CAD 125.990 1.50 -522 C3D CAD CBD 113.932 3.00 -522 C3D CAD H30 109.001 1.50 -522 C3D CAD H31 109.001 1.50 -522 CBD CAD H30 108.631 1.50 -522 CBD CAD H31 108.631 1.50 -522 H30 CAD H31 107.419 2.31 -522 CAD CBD CGD 114.716 3.00 -522 CAD CBD H32 108.790 1.50 -522 CAD CBD H33 108.790 1.50 -522 CGD CBD H32 108.586 1.50 -522 CGD CBD H33 108.586 1.50 -522 H32 CBD H33 107.505 1.50 -522 CBD CGD O2D 117.968 3.00 -522 CBD CGD O1D 117.968 3.00 -522 O2D CGD O1D 124.063 1.82 -522 NC FE NA 180.000 6.000 -522 NC FE NB 90.000 6.00 -522 NC FE ND 90.000 6.00 -522 NA FE NB 90.000 6.00 -522 NA FE ND 90.000 6.00 -522 NB FE ND 180.000 6.000 +522 FE NB C1B 127.3755 5.0 +522 FE NB C4B 127.3755 5.0 +522 FE NA C4A 127.3755 5.0 +522 FE NA C1A 127.3755 5.0 +522 FE NC C1C 127.1020 5.0 +522 FE NC C4C 127.1020 5.0 +522 FE ND C4D 127.3755 5.0 +522 FE ND C1D 127.3755 5.0 +522 CBA CGA O1A 117.968 3.00 +522 CBA CGA O2A 117.968 3.00 +522 O1A CGA O2A 124.063 1.82 +522 CAA CBA CGA 114.716 3.00 +522 CAA CBA H2 108.790 1.50 +522 CAA CBA H3 108.790 1.50 +522 CGA CBA H2 108.586 1.50 +522 CGA CBA H3 108.586 1.50 +522 H2 CBA H3 107.505 1.50 +522 C2A CAA CBA 113.932 3.00 +522 C2A CAA H4 109.001 1.50 +522 C2A CAA H5 109.001 1.50 +522 CBA CAA H4 108.631 1.50 +522 CBA CAA H5 108.631 1.50 +522 H4 CAA H5 107.419 2.31 +522 C3A C2A C1A 108.632 3.00 +522 C3A C2A CAA 125.990 1.50 +522 C1A C2A CAA 125.377 3.00 +522 NA C1A C2A 108.743 1.50 +522 NA C1A CHA 122.751 3.00 +522 C2A C1A CHA 128.506 3.00 +522 C1A CHA C4D 124.237 3.00 +522 C1A CHA H6 117.882 3.00 +522 C4D CHA H6 117.882 3.00 +522 CMA C3A C4A 126.624 1.50 +522 CMA C3A C2A 124.744 3.00 +522 C4A C3A C2A 108.632 3.00 +522 C3A CMA H7 109.572 1.50 +522 C3A CMA H8 109.572 1.50 +522 C3A CMA H9 109.572 1.50 +522 H7 CMA H8 109.322 1.87 +522 H7 CMA H9 109.322 1.87 +522 H8 CMA H9 109.322 1.87 +522 CHB C4A C3A 128.506 3.00 +522 CHB C4A NA 122.751 3.00 +522 C3A C4A NA 108.743 1.50 +522 C1B CHB C4A 124.237 3.00 +522 C1B CHB H10 117.882 3.00 +522 C4A CHB H10 117.882 3.00 +522 C2B C1B CHB 128.506 3.00 +522 C2B C1B NB 108.743 1.50 +522 CHB C1B NB 122.751 3.00 +522 CMB C2B C3B 124.624 3.00 +522 CMB C2B C1B 126.744 1.50 +522 C3B C2B C1B 108.632 3.00 +522 C2B CMB H11 109.572 1.50 +522 C2B CMB H12 109.572 1.50 +522 C2B CMB H13 109.572 1.50 +522 H11 CMB H12 109.322 1.87 +522 H11 CMB H13 109.322 1.87 +522 H12 CMB H13 109.322 1.87 +522 CAB C3B C2B 125.684 3.00 +522 CAB C3B C4B 125.684 3.00 +522 C2B C3B C4B 108.632 3.00 +522 O2 CAB CBB 109.581 3.00 +522 O2 CAB C3B 110.491 3.00 +522 O2 CAB H14 109.326 1.50 +522 CBB CAB C3B 112.400 1.50 +522 CBB CAB H14 108.106 1.50 +522 C3B CAB H14 108.777 1.50 +522 O1 O2 CAB 107.891 3.00 +522 O2 O1 H15 105.514 3.00 +522 CAB CBB H16 109.487 1.50 +522 CAB CBB H17 109.487 1.50 +522 CAB CBB H18 109.487 1.50 +522 H16 CBB H17 109.472 1.50 +522 H16 CBB H18 109.472 1.50 +522 H17 CBB H18 109.472 1.50 +522 C4A NA C1A 105.249 3.00 +522 C4D ND C1D 105.249 3.00 +522 CHA C4D ND 122.751 3.00 +522 CHA C4D C3D 128.506 3.00 +522 ND C4D C3D 108.743 1.50 +522 C1B NB C4B 105.249 3.00 +522 C3B C4B NB 108.743 1.50 +522 C3B C4B CHC 128.506 3.00 +522 NB C4B CHC 122.751 3.00 +522 C4B CHC C1C 124.237 3.00 +522 C4B CHC H19 117.882 3.00 +522 C1C CHC H19 117.882 3.00 +522 C1C NC C4C 105.796 3.00 +522 CHC C1C C2C 128.232 3.00 +522 CHC C1C NC 122.477 3.00 +522 C2C C1C NC 109.291 1.50 +522 CMC C2C C1C 126.778 1.50 +522 CMC C2C C3C 125.036 3.00 +522 C1C C2C C3C 108.186 3.00 +522 C2C CMC H20 109.572 1.50 +522 C2C CMC H21 109.572 1.50 +522 C2C CMC H22 109.572 1.50 +522 H20 CMC H21 109.322 1.87 +522 H20 CMC H22 109.322 1.87 +522 H21 CMC H22 109.322 1.87 +522 C2C C3C C4C 107.432 3.00 +522 C2C C3C CAC 125.770 3.00 +522 C4C C3C CAC 126.798 3.00 +522 C3C CAC CBC 127.109 3.00 +522 C3C CAC H23 116.019 1.61 +522 CBC CAC H23 116.872 2.59 +522 CAC CBC H24 119.970 1.50 +522 CAC CBC H25 119.970 1.50 +522 H24 CBC H25 120.061 1.50 +522 NC C4C C3C 109.294 2.29 +522 NC C4C CHD 121.757 3.00 +522 C3C C4C CHD 128.949 3.00 +522 C4C CHD C1D 124.237 3.00 +522 C4C CHD H26 117.882 3.00 +522 C1D CHD H26 117.882 3.00 +522 ND C1D CHD 122.751 3.00 +522 ND C1D C2D 108.743 1.50 +522 CHD C1D C2D 128.506 3.00 +522 C1D C2D C3D 108.632 3.00 +522 C1D C2D CMD 126.624 1.50 +522 C3D C2D CMD 124.744 3.00 +522 C2D CMD H27 109.572 1.50 +522 C2D CMD H28 109.572 1.50 +522 C2D CMD H29 109.572 1.50 +522 H27 CMD H28 109.322 1.87 +522 H27 CMD H29 109.322 1.87 +522 H28 CMD H29 109.322 1.87 +522 C4D C3D C2D 108.632 3.00 +522 C4D C3D CAD 125.377 3.00 +522 C2D C3D CAD 125.990 1.50 +522 C3D CAD CBD 113.932 3.00 +522 C3D CAD H30 109.001 1.50 +522 C3D CAD H31 109.001 1.50 +522 CBD CAD H30 108.631 1.50 +522 CBD CAD H31 108.631 1.50 +522 H30 CAD H31 107.419 2.31 +522 CAD CBD CGD 114.716 3.00 +522 CAD CBD H32 108.790 1.50 +522 CAD CBD H33 108.790 1.50 +522 CGD CBD H32 108.586 1.50 +522 CGD CBD H33 108.586 1.50 +522 H32 CBD H33 107.505 1.50 +522 CBD CGD O2D 117.968 3.00 +522 CBD CGD O1D 117.968 3.00 +522 O2D CGD O1D 124.063 1.82 +522 NC FE NA 172.48 12.51 +522 NC FE NB 89.77 6.92 +522 NC FE ND 89.77 6.92 +522 NA FE NB 89.77 6.92 +522 NA FE ND 89.77 6.92 +522 NB FE ND 172.48 12.51 loop_ _chem_comp_tor.comp_id @@ -437,72 +444,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -522 sp2_sp2_61 C3A C4A CHB C1B 180.000 5.0 2 -522 sp2_sp2_64 NA C4A CHB H10 180.000 5.0 2 -522 const_sp2_sp2_9 C3A C4A NA C1A 0.000 0.0 1 -522 sp2_sp2_55 C2B C1B CHB C4A 180.000 5.0 2 -522 sp2_sp2_58 NB C1B CHB H10 180.000 5.0 2 -522 const_13 NB C1B C2B C3B 0.000 0.0 1 -522 const_16 CHB C1B C2B CMB 0.000 0.0 1 -522 const_59 C2B C1B NB C4B 0.000 0.0 1 -522 sp2_sp3_1 C3B C2B CMB H11 150.000 20.0 6 -522 const_17 C1B C2B C3B C4B 0.000 0.0 1 -522 const_20 CMB C2B C3B CAB 0.000 0.0 1 -522 sp2_sp3_7 C2B C3B CAB O2 150.000 20.0 6 -522 const_21 C2B C3B C4B NB 0.000 0.0 1 -522 const_24 CAB C3B C4B CHC 0.000 0.0 1 -522 sp3_sp3_2 CBB CAB O2 O1 180.000 10.0 3 -522 sp3_sp3_5 O2 CAB CBB H16 180.000 10.0 3 -522 sp3_sp3_1 H15 O1 O2 CAB 180.000 10.0 3 -522 sp2_sp3_32 O1A CGA CBA CAA 120.000 20.0 6 -522 const_41 C3D C4D ND C1D 0.000 0.0 1 -522 const_95 C2D C1D ND C4D 0.000 0.0 1 -522 const_43 C2D C3D C4D ND 0.000 0.0 1 -522 const_46 CAD C3D C4D CHA 0.000 0.0 1 -522 const_25 C3B C4B NB C1B 0.000 0.0 1 -522 sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 -522 sp2_sp2_68 NB C4B CHC H19 180.000 5.0 2 -522 sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 -522 sp2_sp2_72 NC C1C CHC H19 180.000 5.0 2 -522 const_27 C2C C1C NC C4C 0.000 0.0 1 -522 const_77 C3C C4C NC C1C 0.000 0.0 1 -522 const_29 NC C1C C2C C3C 0.000 0.0 1 -522 const_32 CHC C1C C2C CMC 0.000 0.0 1 -522 sp2_sp3_19 C1C C2C CMC H20 150.000 20.0 6 -522 const_33 C1C C2C C3C C4C 0.000 0.0 1 -522 const_36 CMC C2C C3C CAC 0.000 0.0 1 -522 sp2_sp2_83 C2C C3C CAC CBC 180.000 5.0 2 -522 sp2_sp2_86 C4C C3C CAC H23 180.000 5.0 2 -522 const_37 C2C C3C C4C NC 0.000 0.0 1 -522 const_40 CAC C3C C4C CHD 0.000 0.0 1 -522 sp2_sp2_97 C3C CAC CBC H24 180.000 5.0 2 -522 sp2_sp2_100 H23 CAC CBC H25 180.000 5.0 2 -522 sp2_sp2_87 C3C C4C CHD C1D 180.000 5.0 2 -522 sp2_sp2_90 NC C4C CHD H26 180.000 5.0 2 -522 sp2_sp2_101 C2D C1D CHD C4C 180.000 5.0 2 -522 sp2_sp2_104 ND C1D CHD H26 180.000 5.0 2 -522 const_51 ND C1D C2D C3D 0.000 0.0 1 -522 const_54 CHD C1D C2D CMD 0.000 0.0 1 -522 sp2_sp3_43 C1D C2D CMD H27 150.000 20.0 6 -522 const_47 C1D C2D C3D C4D 0.000 0.0 1 -522 const_50 CMD C2D C3D CAD 0.000 0.0 1 -522 sp2_sp3_38 C4D C3D CAD CBD -90.000 20.0 6 -522 sp3_sp3_23 C3D CAD CBD CGD 180.000 10.0 3 -522 sp3_sp3_14 C2A CAA CBA CGA 180.000 10.0 3 -522 sp2_sp3_50 O2D CGD CBD CAD 120.000 20.0 6 -522 sp2_sp3_26 C3A C2A CAA CBA -90.000 20.0 6 -522 const_73 NA C1A C2A C3A 0.000 0.0 1 -522 const_76 CHA C1A C2A CAA 0.000 0.0 1 -522 const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 -522 const_sp2_sp2_4 CAA C2A C3A CMA 0.000 0.0 1 -522 const_11 C2A C1A NA C4A 0.000 0.0 1 -522 sp2_sp2_79 C2A C1A CHA C4D 180.000 5.0 2 -522 sp2_sp2_82 NA C1A CHA H6 180.000 5.0 2 -522 sp2_sp2_91 C3D C4D CHA C1A 180.000 5.0 2 -522 sp2_sp2_94 ND C4D CHA H6 180.000 5.0 2 -522 const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 -522 const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 -522 sp2_sp3_13 C4A C3A CMA H7 150.000 20.0 6 +522 sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 +522 const_0 CHB C4A NA C1A 180.000 0.0 1 +522 sp2_sp2_2 C2B C1B CHB C4A 180.000 5.0 2 +522 const_1 CHB C1B C2B CMB 0.000 0.0 1 +522 const_2 CHB C1B NB C4B 180.000 0.0 1 +522 sp2_sp3_1 C3B C2B CMB H11 150.000 20.0 6 +522 const_3 CMB C2B C3B CAB 0.000 0.0 1 +522 sp2_sp3_2 C2B C3B CAB O2 150.000 20.0 6 +522 const_4 CAB C3B C4B CHC 0.000 0.0 1 +522 sp3_sp3_1 CBB CAB O2 O1 180.000 10.0 3 +522 sp3_sp3_2 O2 CAB CBB H16 180.000 10.0 3 +522 sp3_sp3_3 H15 O1 O2 CAB 180.000 10.0 3 +522 sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +522 const_5 CHA C4D ND C1D 180.000 0.0 1 +522 const_6 CHD C1D ND C4D 180.000 0.0 1 +522 const_7 CAD C3D C4D CHA 0.000 0.0 1 +522 const_8 CHC C4B NB C1B 180.000 0.0 1 +522 sp2_sp2_3 C3B C4B CHC C1C 180.000 5.0 2 +522 sp2_sp2_4 C2C C1C CHC C4B 180.000 5.0 2 +522 const_9 CHC C1C NC C4C 180.000 0.0 1 +522 const_10 CHD C4C NC C1C 180.000 0.0 1 +522 const_11 CHC C1C C2C CMC 0.000 0.0 1 +522 sp2_sp3_4 C1C C2C CMC H20 150.000 20.0 6 +522 const_12 CMC C2C C3C CAC 0.000 0.0 1 +522 sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +522 const_13 CAC C3C C4C CHD 0.000 0.0 1 +522 sp2_sp2_6 C3C CAC CBC H24 180.000 5.0 2 +522 sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +522 sp2_sp2_8 ND C1D CHD C4C 0.000 5.0 2 +522 const_14 CHD C1D C2D CMD 0.000 0.0 1 +522 sp2_sp3_5 C1D C2D CMD H27 150.000 20.0 6 +522 const_15 CMD C2D C3D CAD 0.000 0.0 1 +522 sp2_sp3_6 C4D C3D CAD CBD -90.000 20.0 6 +522 sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +522 sp3_sp3_5 C2A CAA CBA CGA 180.000 10.0 3 +522 sp2_sp3_7 O2D CGD CBD CAD 120.000 20.0 6 +522 sp2_sp3_8 C3A C2A CAA CBA -90.000 20.0 6 +522 const_16 CHA C1A C2A CAA 0.000 0.0 1 +522 const_17 CAA C2A C3A CMA 0.000 0.0 1 +522 const_18 CHA C1A NA C4A 180.000 0.0 1 +522 sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +522 sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +522 const_19 CMA C3A C4A CHB 0.000 0.0 1 +522 sp2_sp3_9 C4A C3A CMA H7 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -519,6 +504,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +522 plan-13 FE 0.060 +522 plan-13 NB 0.060 +522 plan-13 C1B 0.060 +522 plan-13 C4B 0.060 +522 plan-14 FE 0.060 +522 plan-14 NA 0.060 +522 plan-14 C4A 0.060 +522 plan-14 C1A 0.060 +522 plan-15 FE 0.060 +522 plan-15 NC 0.060 +522 plan-15 C1C 0.060 +522 plan-15 C4C 0.060 +522 plan-16 FE 0.060 +522 plan-16 ND 0.060 +522 plan-16 C4D 0.060 +522 plan-16 C1D 0.060 522 plan-1 C1A 0.020 522 plan-1 C2A 0.020 522 plan-1 C3A 0.020 @@ -619,14 +620,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -522 acedrg 289 "dictionary generator" -522 acedrg_database 12 "data source" -522 rdkit 2019.09.1 "Chemoinformatics tool" -522 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -522 servalcat 0.4.62 'optimization tool' +522 acedrg 311 'dictionary generator' +522 'acedrg_database' 12 'data source' +522 rdkit 2019.09.1 'Chemoinformatics tool' +522 servalcat 0.4.93 'optimization tool' +522 metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/5IR.cif b/5/5IR.cif index 0623474d86..e9ac0a7daa 100644 --- a/5/5IR.cif +++ b/5/5IR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 5IR 5IR . NON-POLYMER 55 29 . data_comp_5IR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,62 +20,62 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5IR IR IR IR IR 1.00 -28.760 -26.996 -15.792 -5IR C1 C1 C CR5 0 -15.783 -29.590 -8.178 -5IR N1 N1 N NH1 0 -16.950 -29.856 -7.564 -5IR O1 O1 O O 0 -14.655 -29.681 -7.670 -5IR S1 S1 S S2 0 -18.303 -26.963 -8.750 -5IR C2 C2 C CH1 0 -18.105 -29.598 -8.396 -5IR N2 N2 N NH1 0 -16.054 -29.216 -9.441 -5IR O2 O2 O O 0 -18.800 -25.493 -15.880 -5IR S2 S2 S S3 0 -25.564 -27.223 -16.359 -5IR C3 C3 C CH2 0 -18.941 -28.411 -7.916 -5IR N3 N3 N NH1 0 -20.494 -24.551 -14.663 -5IR O3 O3 O O 0 -25.914 -26.702 -17.656 -5IR C4 C4 C CH1 0 -17.464 -29.258 -9.768 -5IR N4 N4 N N -1 -26.733 -26.766 -15.342 -5IR O4 O4 O O 0 -25.419 -28.652 -16.226 -5IR C5 C5 C CH1 0 -18.100 -27.920 -10.284 -5IR N5 N5 N N32 0 -29.213 -27.044 -13.797 -5IR C6 C6 C CH2 0 -17.364 -27.129 -11.371 -5IR C7 C7 C CH2 0 -18.156 -26.010 -12.060 -5IR C8 C8 C CH2 0 -17.389 -25.269 -13.167 -5IR C9 C9 C CH2 0 -18.175 -24.214 -13.946 -5IR C10 C10 C C 0 -19.175 -24.794 -14.931 -5IR C11 C11 C CR6 0 -21.671 -25.214 -15.108 -5IR C12 C12 C CR16 0 -21.681 -26.544 -15.530 -5IR C13 C13 C CR16 0 -22.855 -27.152 -15.921 -5IR C14 C14 C CR16 0 -22.885 -24.534 -15.020 -5IR C15 C15 C CR16 0 -24.060 -25.135 -15.420 -5IR C16 C16 C CR6 0 -24.052 -26.451 -15.860 -5IR C27 C27 C CH2 0 -26.747 -27.093 -13.905 -5IR C28 C28 C CH2 0 -27.975 -26.527 -13.219 -5IR HN1 HN1 H H 0 -16.988 -30.138 -6.749 -5IR H2 H2 H H 0 -18.663 -30.410 -8.464 -5IR HN2 HN2 H H 0 -15.427 -28.996 -9.991 -5IR H13 H13 H H 0 -19.895 -28.547 -8.142 -5IR H23 H23 H H 0 -18.861 -28.307 -6.935 -5IR HN3 HN3 H H 0 -20.663 -23.863 -14.136 -5IR H4 H4 H H 0 -17.633 -29.986 -10.413 -5IR H5 H5 H H 0 -19.014 -28.135 -10.633 -5IR HN5 HN5 H H 0 -29.369 -27.875 -13.547 -5IR H261 H261 H H 0 -29.904 -26.539 -13.589 -5IR H16 H16 H H 0 -17.064 -27.760 -12.060 -5IR H26 H26 H H 0 -16.561 -26.735 -10.970 -5IR H17 H17 H H 0 -18.434 -25.354 -11.384 -5IR H27 H27 H H 0 -18.974 -26.392 -12.450 -5IR H18 H18 H H 0 -17.051 -25.935 -13.806 -5IR H28 H28 H H 0 -16.607 -24.836 -12.760 -5IR H19 H19 H H 0 -17.539 -23.656 -14.442 -5IR H29 H29 H H 0 -18.641 -23.631 -13.308 -5IR H12 H12 H H 0 -20.877 -27.025 -15.573 -5IR H13A H13A H H 0 -22.842 -28.039 -16.222 -5IR H14 H14 H H 0 -22.897 -23.640 -14.729 -5IR H15 H15 H H 0 -24.866 -24.659 -15.377 -5IR H127 H127 H H 0 -25.943 -26.729 -13.483 -5IR H227 H227 H H 0 -26.732 -28.064 -13.794 -5IR H128 H128 H H 0 -27.943 -26.754 -12.266 -5IR H228 H228 H H 0 -27.965 -25.550 -13.298 +5IR IR IR IR IR 1.00 -28.839 -26.824 -15.996 +5IR C1 C1 C CR5 0 -15.417 -29.698 -8.493 +5IR N1 N1 N NH1 0 -16.444 -29.885 -7.645 +5IR O1 O1 O O 0 -14.221 -29.921 -8.251 +5IR S1 S1 S S2 0 -17.705 -26.841 -8.290 +5IR C2 C2 C CH1 0 -17.723 -29.496 -8.198 +5IR N2 N2 N NH1 0 -15.916 -29.236 -9.654 +5IR O2 O2 O O 0 -19.093 -26.112 -14.676 +5IR S2 S2 S S3 0 -25.854 -26.685 -16.471 +5IR C3 C3 C CH2 0 -18.346 -28.300 -7.478 +5IR N3 N3 N NH1 0 -20.631 -24.414 -14.643 +5IR O3 O3 O O 0 -26.318 -25.872 -17.567 +5IR C4 C4 C CH1 0 -17.357 -29.091 -9.651 +5IR N4 N4 N N -1 -26.925 -26.510 -15.277 +5IR O4 O4 O O 0 -25.705 -28.098 -16.722 +5IR C5 C5 C CH1 0 -17.912 -27.645 -9.909 +5IR N5 N5 N N32 1 -29.252 -27.800 -14.240 +5IR C6 C6 C CH2 0 -17.308 -26.826 -11.055 +5IR C7 C7 C CH2 0 -18.037 -25.531 -11.434 +5IR C8 C8 C CH2 0 -17.462 -24.782 -12.656 +5IR C9 C9 C CH2 0 -18.468 -24.065 -13.565 +5IR C10 C10 C C 0 -19.410 -24.959 -14.355 +5IR C11 C11 C CR6 0 -21.859 -25.008 -15.048 +5IR C12 C12 C CR16 0 -22.136 -26.372 -14.946 +5IR C13 C13 C CR16 0 -23.347 -26.881 -15.364 +5IR C14 C14 C CR16 0 -22.822 -24.176 -15.618 +5IR C15 C15 C CR16 0 -24.032 -24.682 -16.044 +5IR C16 C16 C CR6 0 -24.300 -26.039 -15.923 +5IR C27 C27 C CH2 0 -26.852 -27.219 -13.987 +5IR C28 C28 C CH2 0 -28.217 -27.303 -13.333 +5IR HN1 HN1 H H 0 -16.333 -30.206 -6.852 +5IR H2 H2 H H 0 -18.343 -30.264 -8.195 +5IR HN2 HN2 H H 0 -15.405 -29.063 -10.328 +5IR H13 H13 H H 0 -19.333 -28.330 -7.547 +5IR H23 H23 H H 0 -18.095 -28.303 -6.521 +5IR HN3 HN3 H H 0 -20.674 -23.534 -14.579 +5IR H4 H4 H H 0 -17.755 -29.727 -10.293 +5IR H5 H5 H H 0 -18.894 -27.728 -10.084 +5IR HN5 HN5 H H 0 -29.179 -28.669 -14.369 +5IR H261 H261 H H 0 -30.060 -27.619 -13.938 +5IR H16 H16 H H 0 -17.266 -27.398 -11.851 +5IR H26 H26 H H 0 -16.385 -26.599 -10.813 +5IR H17 H17 H H 0 -18.015 -24.921 -10.664 +5IR H27 H27 H H 0 -18.982 -25.741 -11.605 +5IR H18 H18 H H 0 -16.952 -25.417 -13.206 +5IR H28 H28 H H 0 -16.820 -24.117 -12.324 +5IR H19 H19 H H 0 -17.968 -23.509 -14.200 +5IR H29 H29 H H 0 -19.004 -23.458 -13.009 +5IR H12 H12 H H 0 -21.504 -26.948 -14.563 +5IR H13A H13A H H 0 -23.521 -27.797 -15.278 +5IR H14 H14 H H 0 -22.648 -23.256 -15.705 +5IR H15 H15 H H 0 -24.670 -24.108 -16.418 +5IR H127 H127 H H 0 -26.235 -26.747 -13.393 +5IR H227 H227 H H 0 -26.505 -28.121 -14.132 +5IR H128 H128 H H 0 -28.163 -27.897 -12.555 +5IR H228 H228 H H 0 -28.474 -26.414 -13.012 loop_ _chem_comp_acedrg.comp_id @@ -148,8 +147,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5IR IR N4 SING n 2.09 0.06 2.09 0.06 -5IR IR N5 SING n 2.09 0.06 2.09 0.06 +5IR IR N4 SINGLE n 2.09 0.06 2.09 0.06 +5IR IR N5 SINGLE n 2.09 0.06 2.09 0.06 5IR C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 5IR C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 5IR S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 @@ -215,6 +214,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +5IR IR N4 S2 109.47 5.0 +5IR IR N4 C27 109.47 5.0 5IR IR N5 C28 109.47 5.0 5IR IR N5 HN5 109.47 5.0 5IR IR N5 H261 109.47 5.0 @@ -322,7 +323,7 @@ _chem_comp_angle.value_angle_esd 5IR C27 C28 H128 109.049 1.50 5IR C27 C28 H228 109.049 1.50 5IR H128 C28 H228 107.773 2.83 -5IR N4 IR N5 101.535 5.0 +5IR N4 IR N5 101.54 5.0 loop_ _chem_comp_tor.comp_id @@ -334,43 +335,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5IR sp2_sp2_21 N2 C1 N1 C2 0.000 5.0 1 -5IR sp2_sp2_24 O1 C1 N1 HN1 0.000 5.0 1 -5IR sp2_sp2_25 N1 C1 N2 C4 0.000 5.0 1 -5IR sp2_sp2_28 O1 C1 N2 HN2 0.000 5.0 1 -5IR sp3_sp3_26 N2 C4 C5 C6 -60.000 10.0 3 -5IR sp2_sp3_23 S2 N4 C27 C28 120.000 20.0 6 -5IR sp3_sp3_40 C4 C5 C6 C7 180.000 10.0 3 -5IR sp3_sp3_34 C27 C28 N5 HN5 180.000 10.0 3 -5IR sp3_sp3_49 C5 C6 C7 C8 180.000 10.0 3 -5IR sp3_sp3_58 C6 C7 C8 C9 180.000 10.0 3 -5IR sp3_sp3_67 C7 C8 C9 C10 180.000 10.0 3 -5IR sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 -5IR sp2_sp3_2 C1 N1 C2 C3 120.000 20.0 6 -5IR const_sp2_sp2_1 C14 C11 C12 C13 0.000 0.0 1 -5IR const_sp2_sp2_4 N3 C11 C12 H12 0.000 0.0 1 -5IR const_37 C12 C11 C14 C15 0.000 0.0 1 -5IR const_40 N3 C11 C14 H14 0.000 0.0 1 -5IR const_sp2_sp2_5 C11 C12 C13 C16 0.000 0.0 1 -5IR const_sp2_sp2_8 H12 C12 C13 H13A 0.000 0.0 1 -5IR const_sp2_sp2_9 C12 C13 C16 C15 0.000 0.0 1 -5IR const_12 H13A C13 C16 S2 0.000 0.0 1 -5IR const_17 C11 C14 C15 C16 0.000 0.0 1 -5IR const_20 H14 C14 C15 H15 0.000 0.0 1 -5IR const_13 C14 C15 C16 C13 0.000 0.0 1 -5IR const_16 H15 C15 C16 S2 0.000 0.0 1 -5IR sp3_sp3_76 N4 C27 C28 N5 180.000 10.0 3 -5IR sp3_sp3_32 C6 C5 S1 C3 60.000 10.0 3 -5IR sp3_sp3_10 C2 C3 S1 C5 60.000 10.0 3 -5IR sp3_sp3_2 C3 C2 C4 N2 180.000 10.0 3 -5IR sp3_sp3_16 N1 C2 C3 S1 180.000 10.0 3 -5IR sp2_sp3_7 C1 N2 C4 C2 0.000 20.0 6 -5IR sp2_sp3_20 C27 N4 S2 O3 120.000 20.0 6 -5IR sp2_sp3_15 C15 C16 S2 N4 30.000 20.0 6 -5IR sp2_sp2_29 C9 C10 N3 C11 180.000 5.0 2 -5IR sp2_sp2_32 O2 C10 N3 HN3 180.000 5.0 2 -5IR sp2_sp2_33 C12 C11 N3 C10 180.000 5.0 2 -5IR sp2_sp2_36 C14 C11 N3 HN3 180.000 5.0 2 +5IR sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +5IR sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +5IR sp3_sp3_1 N2 C4 C5 C6 -60.000 10.0 3 +5IR sp2_sp3_1 S2 N4 C27 C28 120.000 20.0 6 +5IR sp3_sp3_2 C4 C5 C6 C7 180.000 10.0 3 +5IR sp3_sp3_3 C27 C28 N5 HN5 180.000 10.0 3 +5IR sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +5IR sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +5IR sp3_sp3_6 C7 C8 C9 C10 180.000 10.0 3 +5IR sp2_sp3_2 O2 C10 C9 C8 120.000 20.0 6 +5IR sp2_sp3_3 C1 N1 C2 C3 120.000 20.0 6 +5IR const_0 N3 C11 C12 C13 180.000 0.0 1 +5IR const_1 N3 C11 C14 C15 180.000 0.0 1 +5IR const_2 C11 C12 C13 C16 0.000 0.0 1 +5IR const_3 C12 C13 C16 S2 180.000 0.0 1 +5IR const_4 C11 C14 C15 C16 0.000 0.0 1 +5IR const_5 C14 C15 C16 S2 180.000 0.0 1 +5IR sp3_sp3_7 N4 C27 C28 N5 180.000 10.0 3 +5IR sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +5IR sp3_sp3_9 C2 C3 S1 C5 60.000 10.0 3 +5IR sp3_sp3_10 C3 C2 C4 N2 180.000 10.0 3 +5IR sp3_sp3_11 N1 C2 C3 S1 180.000 10.0 3 +5IR sp2_sp3_4 C1 N2 C4 C2 0.000 20.0 6 +5IR sp2_sp3_5 C27 N4 S2 O3 120.000 20.0 6 +5IR sp2_sp3_6 C15 C16 S2 N4 30.000 20.0 6 +5IR sp2_sp2_3 O2 C10 N3 C11 0.000 5.0 2 +5IR sp2_sp2_4 C12 C11 N3 C10 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -381,9 +372,9 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 5IR chir_1 C2 N1 C3 C4 negative -5IR chir_2 C4 N2 C5 C2 positive -5IR chir_3 C5 S1 C4 C6 positive -5IR chir_4 S2 O3 O4 N4 both +5IR chir_2 S2 O3 O4 N4 both +5IR chir_3 C4 N2 C5 C2 positive +5IR chir_4 C5 S1 C4 C6 positive loop_ _chem_comp_plane_atom.comp_id @@ -450,14 +441,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -5IR acedrg 289 "dictionary generator" -5IR acedrg_database 12 "data source" -5IR rdkit 2019.09.1 "Chemoinformatics tool" -5IR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5IR servalcat 0.4.62 'optimization tool' +5IR acedrg 311 'dictionary generator' +5IR 'acedrg_database' 12 'data source' +5IR rdkit 2019.09.1 'Chemoinformatics tool' +5IR servalcat 0.4.93 'optimization tool' +5IR metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/5L1.cif b/5/5L1.cif new file mode 100644 index 0000000000..93b31984ab --- /dev/null +++ b/5/5L1.cif @@ -0,0 +1,541 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +5L1 5L1 . NON-POLYMER 62 38 . + +data_comp_5L1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +5L1 PT1 PT1 PT PT 3.00 2.427 0.510 -7.798 +5L1 N7 N7 N NR5 0 2.719 -2.493 -6.551 +5L1 N6 N6 N NR5 1 3.958 -1.058 -5.413 +5L1 N5 N5 N NRD6 0 4.683 1.151 -5.766 +5L1 N3 N3 N NR5 0 1.460 -1.059 -10.362 +5L1 C19 C19 C CR5 -1 2.523 -0.600 -9.627 +5L1 N1 N1 N NRD6 1 2.013 2.263 -8.949 +5L1 C28 C28 C CR5 -1 3.068 -1.152 -6.480 +5L1 N4 N4 N NR5 1 3.644 -0.774 -10.372 +5L1 C25 C25 C CR6 0 4.655 0.129 -4.918 +5L1 N2 N2 N NRD6 0 -0.176 -0.459 -8.791 +5L1 C27 C27 C CR15 0 3.380 -3.185 -5.613 +5L1 C11 C11 C CR6 -1 1.541 1.802 -6.347 +5L1 C17 C17 C CR15 0 1.984 -1.527 -11.565 +5L1 C18 C18 C CR15 0 3.312 -1.331 -11.548 +5L1 C15 C15 C CR16 0 -0.929 -1.693 -10.707 +5L1 C24 C24 C CR16 0 5.173 0.173 -3.629 +5L1 C26 C26 C CR15 0 4.148 -2.345 -4.920 +5L1 C16 C16 C CR6 0 0.056 -1.082 -9.943 +5L1 C14 C14 C CR16 0 -2.223 -1.661 -10.220 +5L1 C29 C29 C CH3 0 1.777 -3.086 -7.501 +5L1 C23 C23 C CR16 0 5.796 1.339 -3.230 +5L1 C20 C20 C CH3 0 4.981 -0.384 -9.922 +5L1 C22 C22 C CR16 0 5.860 2.404 -4.098 +5L1 C5 C5 C CR6 0 1.426 3.282 -8.280 +5L1 C21 C21 C CR16 0 5.300 2.268 -5.342 +5L1 C6 C6 C CR6 0 1.351 3.094 -6.800 +5L1 F2 F2 F F 0 1.312 2.341 -2.757 +5L1 C13 C13 C CR16 0 -2.486 -1.030 -9.025 +5L1 C10 C10 C CR16 0 1.481 1.561 -4.985 +5L1 C12 C12 C CR16 0 -1.445 -0.452 -8.351 +5L1 C1 C1 C CR16 0 2.106 2.380 -10.292 +5L1 F1 F1 F F 0 1.102 5.433 -6.275 +5L1 C4 C4 C CR16 0 0.824 4.341 -8.963 +5L1 C9 C9 C CR6 0 1.336 2.598 -4.092 +5L1 C7 C7 C CR6 0 1.231 4.141 -5.887 +5L1 C8 C8 C CR16 0 1.204 3.893 -4.530 +5L1 C3 C3 C CR16 0 0.919 4.412 -10.336 +5L1 C2 C2 C CR16 0 1.565 3.415 -11.013 +5L1 H27 H27 H H 0 3.307 -4.116 -5.475 +5L1 H17 H17 H H 0 1.495 -1.904 -12.278 +5L1 H18 H18 H H 0 3.918 -1.550 -12.238 +5L1 H15 H15 H H 0 -0.727 -2.127 -11.527 +5L1 H24 H24 H H 0 5.120 -0.574 -3.045 +5L1 H26 H26 H H 0 4.711 -2.590 -4.203 +5L1 H14 H14 H H 0 -2.922 -2.068 -10.708 +5L1 H3C H3C H H 0 1.510 -3.966 -7.195 +5L1 H3A H3A H H 0 2.194 -3.165 -8.371 +5L1 H3B H3B H H 0 0.993 -2.525 -7.567 +5L1 H23 H23 H H 0 6.173 1.402 -2.367 +5L1 H2A H2A H H 0 4.923 0.402 -9.358 +5L1 H2B H2B H H 0 5.534 -0.186 -10.693 +5L1 H2C H2C H H 0 5.379 -1.111 -9.420 +5L1 H22 H22 H H 0 6.280 3.210 -3.844 +5L1 H21 H21 H H 0 5.345 2.999 -5.935 +5L1 H13 H13 H H 0 -3.363 -0.995 -8.679 +5L1 H10 H10 H H 0 1.577 0.684 -4.653 +5L1 H12 H12 H H 0 -1.627 -0.019 -7.533 +5L1 H1 H1 H H 0 2.549 1.706 -10.768 +5L1 H4 H4 H H 0 0.383 5.021 -8.492 +5L1 H8 H8 H H 0 1.099 4.589 -3.927 +5L1 H3 H3 H H 0 0.539 5.139 -10.802 +5L1 H2 H2 H H 0 1.640 3.439 -11.953 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +5L1 N7 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<3>,1|H<1>} +5L1 N6 N[5](C[6a]C[6a]N[6a])(C[5]C[5]H)(C[5]N[5]){1|C<4>,2|C<3>,2|H<1>} +5L1 N5 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +5L1 N3 N[5](C[6a]C[6a]N[6a])(C[5]C[5]H)(C[5]N[5]){1|C<4>,2|C<3>,2|H<1>} +5L1 C19 C[5](N[5]C[6a]C[5])(N[5]C[5]C){1|C<3>,1|N<2>,2|H<1>} +5L1 N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +5L1 C28 C[5](N[5]C[6a]C[5])(N[5]C[5]C){1|C<3>,1|N<2>,2|H<1>} +5L1 N4 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<3>,1|H<1>} +5L1 C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|N<3>,2|C<3>,3|H<1>} +5L1 N2 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +5L1 C27 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>} +5L1 C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +5L1 C17 C[5](N[5]C[6a]C[5])(C[5]N[5]H)(H){1|C<3>,1|C<4>,1|N<2>} +5L1 C18 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>} +5L1 C15 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +5L1 C24 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +5L1 C26 C[5](N[5]C[6a]C[5])(C[5]N[5]H)(H){1|C<3>,1|C<4>,1|N<2>} +5L1 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|N<3>,2|C<3>,3|H<1>} +5L1 C14 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +5L1 C29 C(N[5]C[5]2)(H)3 +5L1 C23 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +5L1 C20 C(N[5]C[5]2)(H)3 +5L1 C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +5L1 C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +5L1 C21 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +5L1 C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +5L1 F2 F(C[6a]C[6a]2) +5L1 C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +5L1 C10 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +5L1 C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +5L1 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +5L1 F1 F(C[6a]C[6a]2) +5L1 C4 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +5L1 C9 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +5L1 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +5L1 C8 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +5L1 C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +5L1 C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +5L1 H27 H(C[5]C[5]N[5]) +5L1 H17 H(C[5]C[5]N[5]) +5L1 H18 H(C[5]C[5]N[5]) +5L1 H15 H(C[6a]C[6a]2) +5L1 H24 H(C[6a]C[6a]2) +5L1 H26 H(C[5]C[5]N[5]) +5L1 H14 H(C[6a]C[6a]2) +5L1 H3C H(CN[5]HH) +5L1 H3A H(CN[5]HH) +5L1 H3B H(CN[5]HH) +5L1 H23 H(C[6a]C[6a]2) +5L1 H2A H(CN[5]HH) +5L1 H2B H(CN[5]HH) +5L1 H2C H(CN[5]HH) +5L1 H22 H(C[6a]C[6a]2) +5L1 H21 H(C[6a]C[6a]N[6a]) +5L1 H13 H(C[6a]C[6a]2) +5L1 H10 H(C[6a]C[6a]2) +5L1 H12 H(C[6a]C[6a]N[6a]) +5L1 H1 H(C[6a]C[6a]N[6a]) +5L1 H4 H(C[6a]C[6a]2) +5L1 H8 H(C[6a]C[6a]2) +5L1 H3 H(C[6a]C[6a]2) +5L1 H2 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +5L1 C19 PT1 SINGLE n 2.04 0.06 2.04 0.06 +5L1 N1 PT1 SINGLE n 2.06 0.03 2.06 0.03 +5L1 PT1 C28 SINGLE n 1.96 0.05 1.96 0.05 +5L1 PT1 C11 SINGLE n 2.04 0.06 2.04 0.06 +5L1 C17 C18 DOUBLE y 1.339 0.0150 1.339 0.0150 +5L1 N4 C18 SINGLE y 1.343 0.0143 1.343 0.0143 +5L1 N3 C17 SINGLE y 1.385 0.0130 1.385 0.0130 +5L1 C1 C2 SINGLE y 1.376 0.0147 1.376 0.0147 +5L1 C3 C2 DOUBLE y 1.373 0.0140 1.373 0.0140 +5L1 C15 C14 DOUBLE y 1.383 0.0178 1.383 0.0178 +5L1 C15 C16 SINGLE y 1.378 0.0148 1.378 0.0148 +5L1 N4 C20 SINGLE n 1.463 0.0100 1.463 0.0100 +5L1 C19 N4 DOUBLE y 1.362 0.0200 1.362 0.0200 +5L1 C14 C13 SINGLE y 1.379 0.0142 1.379 0.0142 +5L1 N1 C1 DOUBLE y 1.341 0.0161 1.341 0.0161 +5L1 C4 C3 SINGLE y 1.380 0.0125 1.380 0.0125 +5L1 N3 C16 SINGLE n 1.430 0.0200 1.430 0.0200 +5L1 N3 C19 SINGLE y 1.362 0.0200 1.362 0.0200 +5L1 N2 C16 DOUBLE y 1.326 0.0123 1.326 0.0123 +5L1 C13 C12 DOUBLE y 1.373 0.0197 1.373 0.0197 +5L1 N1 C5 SINGLE y 1.348 0.0131 1.348 0.0131 +5L1 C5 C4 DOUBLE y 1.389 0.0116 1.389 0.0116 +5L1 N2 C12 SINGLE y 1.343 0.0124 1.343 0.0124 +5L1 N7 C29 SINGLE n 1.463 0.0100 1.463 0.0100 +5L1 C5 C6 SINGLE n 1.488 0.0100 1.488 0.0100 +5L1 N7 C28 SINGLE y 1.362 0.0200 1.362 0.0200 +5L1 N7 C27 SINGLE y 1.343 0.0143 1.343 0.0143 +5L1 C11 C6 DOUBLE y 1.391 0.0200 1.391 0.0200 +5L1 C6 C7 SINGLE y 1.386 0.0104 1.386 0.0104 +5L1 N6 C28 DOUBLE y 1.362 0.0200 1.362 0.0200 +5L1 C11 C10 SINGLE y 1.391 0.0200 1.391 0.0200 +5L1 F1 C7 SINGLE n 1.356 0.0143 1.356 0.0143 +5L1 C27 C26 DOUBLE y 1.339 0.0150 1.339 0.0150 +5L1 C7 C8 DOUBLE y 1.378 0.0100 1.378 0.0100 +5L1 N6 C26 SINGLE y 1.385 0.0130 1.385 0.0130 +5L1 N6 C25 SINGLE n 1.430 0.0200 1.430 0.0200 +5L1 N5 C25 DOUBLE y 1.326 0.0123 1.326 0.0123 +5L1 N5 C21 SINGLE y 1.343 0.0124 1.343 0.0124 +5L1 C10 C9 DOUBLE y 1.376 0.0108 1.376 0.0108 +5L1 C25 C24 SINGLE y 1.378 0.0148 1.378 0.0148 +5L1 C9 C8 SINGLE y 1.372 0.0100 1.372 0.0100 +5L1 C22 C21 DOUBLE y 1.373 0.0197 1.373 0.0197 +5L1 F2 C9 SINGLE n 1.360 0.0122 1.360 0.0122 +5L1 C24 C23 DOUBLE y 1.383 0.0178 1.383 0.0178 +5L1 C23 C22 SINGLE y 1.379 0.0142 1.379 0.0142 +5L1 C27 H27 SINGLE n 1.085 0.0150 0.944 0.0137 +5L1 C17 H17 SINGLE n 1.085 0.0150 0.944 0.0137 +5L1 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0137 +5L1 C15 H15 SINGLE n 1.085 0.0150 0.950 0.0100 +5L1 C24 H24 SINGLE n 1.085 0.0150 0.950 0.0100 +5L1 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0137 +5L1 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0187 +5L1 C29 H3C SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C29 H3A SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C29 H3B SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C23 H23 SINGLE n 1.085 0.0150 0.944 0.0187 +5L1 C20 H2A SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C20 H2B SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C20 H2C SINGLE n 1.092 0.0100 0.969 0.0154 +5L1 C22 H22 SINGLE n 1.085 0.0150 0.943 0.0187 +5L1 C21 H21 SINGLE n 1.085 0.0150 0.943 0.0175 +5L1 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0187 +5L1 C10 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +5L1 C12 H12 SINGLE n 1.085 0.0150 0.943 0.0175 +5L1 C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +5L1 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0188 +5L1 C8 H8 SINGLE n 1.085 0.0150 0.927 0.0200 +5L1 C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +5L1 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +5L1 PT1 C19 N4 125.7385 5.0 +5L1 PT1 C19 N3 125.7385 5.0 +5L1 PT1 N1 C1 121.0725 5.0 +5L1 PT1 N1 C5 121.0725 5.0 +5L1 PT1 C28 N7 125.7385 5.0 +5L1 PT1 C28 N6 125.7385 5.0 +5L1 PT1 C11 C6 119.6745 5.0 +5L1 PT1 C11 C10 119.6745 5.0 +5L1 C29 N7 C28 123.844 3.00 +5L1 C29 N7 C27 127.633 1.61 +5L1 C28 N7 C27 108.523 3.00 +5L1 C28 N6 C26 108.523 3.00 +5L1 C28 N6 C25 125.667 2.93 +5L1 C26 N6 C25 125.810 1.50 +5L1 C25 N5 C21 116.210 1.50 +5L1 C17 N3 C16 125.810 1.50 +5L1 C17 N3 C19 108.523 3.00 +5L1 C16 N3 C19 125.667 2.93 +5L1 N4 C19 N3 108.523 3.00 +5L1 C1 N1 C5 117.855 1.50 +5L1 N7 C28 N6 108.523 3.00 +5L1 C18 N4 C20 127.633 1.61 +5L1 C18 N4 C19 108.523 3.00 +5L1 C20 N4 C19 123.844 3.00 +5L1 N6 C25 N5 114.415 1.50 +5L1 N6 C25 C24 120.735 1.50 +5L1 N5 C25 C24 124.849 1.50 +5L1 C16 N2 C12 116.210 1.50 +5L1 N7 C27 C26 107.274 1.50 +5L1 N7 C27 H27 126.141 2.56 +5L1 C26 C27 H27 126.585 1.50 +5L1 C6 C11 C10 120.651 3.00 +5L1 C18 C17 N3 107.156 1.50 +5L1 C18 C17 H17 126.279 1.50 +5L1 N3 C17 H17 126.565 1.50 +5L1 C17 C18 N4 107.274 1.50 +5L1 C17 C18 H18 126.585 1.50 +5L1 N4 C18 H18 126.141 2.56 +5L1 C14 C15 C16 117.092 1.57 +5L1 C14 C15 H15 121.411 1.50 +5L1 C16 C15 H15 121.496 1.50 +5L1 C25 C24 C23 117.092 1.57 +5L1 C25 C24 H24 121.496 1.50 +5L1 C23 C24 H24 121.411 1.50 +5L1 C27 C26 N6 107.156 1.50 +5L1 C27 C26 H26 126.279 1.50 +5L1 N6 C26 H26 126.565 1.50 +5L1 C15 C16 N3 120.735 1.50 +5L1 C15 C16 N2 124.849 1.50 +5L1 N3 C16 N2 114.415 1.50 +5L1 C15 C14 C13 119.560 1.50 +5L1 C15 C14 H14 120.055 1.50 +5L1 C13 C14 H14 120.386 1.50 +5L1 N7 C29 H3C 109.806 3.00 +5L1 N7 C29 H3A 109.806 3.00 +5L1 N7 C29 H3B 109.806 3.00 +5L1 H3C C29 H3A 109.447 1.93 +5L1 H3C C29 H3B 109.447 1.93 +5L1 H3A C29 H3B 109.447 1.93 +5L1 C24 C23 C22 119.560 1.50 +5L1 C24 C23 H23 120.055 1.50 +5L1 C22 C23 H23 120.386 1.50 +5L1 N4 C20 H2A 109.806 3.00 +5L1 N4 C20 H2B 109.806 3.00 +5L1 N4 C20 H2C 109.806 3.00 +5L1 H2A C20 H2B 109.447 1.93 +5L1 H2A C20 H2C 109.447 1.93 +5L1 H2B C20 H2C 109.447 1.93 +5L1 C21 C22 C23 118.611 1.50 +5L1 C21 C22 H22 120.627 1.50 +5L1 C23 C22 H22 120.762 1.50 +5L1 N1 C5 C4 121.448 1.50 +5L1 N1 C5 C6 116.843 1.81 +5L1 C4 C5 C6 121.708 1.50 +5L1 N5 C21 C22 123.678 1.50 +5L1 N5 C21 H21 118.016 1.50 +5L1 C22 C21 H21 118.306 1.50 +5L1 C5 C6 C11 119.557 2.44 +5L1 C5 C6 C7 119.792 1.50 +5L1 C11 C6 C7 120.651 1.63 +5L1 C14 C13 C12 118.611 1.50 +5L1 C14 C13 H13 120.762 1.50 +5L1 C12 C13 H13 120.627 1.50 +5L1 C11 C10 C9 120.651 1.63 +5L1 C11 C10 H10 120.364 1.50 +5L1 C9 C10 H10 118.985 1.50 +5L1 C13 C12 N2 123.678 1.50 +5L1 C13 C12 H12 118.306 1.50 +5L1 N2 C12 H12 118.016 1.50 +5L1 C2 C1 N1 123.660 1.50 +5L1 C2 C1 H1 118.470 1.50 +5L1 N1 C1 H1 117.868 1.86 +5L1 C3 C4 C5 119.290 1.50 +5L1 C3 C4 H4 120.508 1.50 +5L1 C5 C4 H4 120.202 1.50 +5L1 C10 C9 C8 119.875 1.50 +5L1 C10 C9 F2 120.542 2.71 +5L1 C8 C9 F2 119.583 1.50 +5L1 C6 C7 F1 120.735 1.50 +5L1 C6 C7 C8 120.656 1.61 +5L1 F1 C7 C8 118.608 1.50 +5L1 C7 C8 C9 117.517 1.50 +5L1 C7 C8 H8 121.154 1.50 +5L1 C9 C8 H8 121.329 1.50 +5L1 C2 C3 C4 119.268 1.50 +5L1 C2 C3 H3 120.459 1.50 +5L1 C4 C3 H3 120.272 1.50 +5L1 C1 C2 C3 118.490 1.50 +5L1 C1 C2 H2 120.683 1.50 +5L1 C3 C2 H2 120.818 1.50 +5L1 C19 PT1 N1 86.84 6.96 +5L1 C19 PT1 C28 93.21 4.39 +5L1 C19 PT1 C11 180.0 9.9 +5L1 N1 PT1 C28 174.72 2.6 +5L1 N1 PT1 C11 86.84 6.96 +5L1 C28 PT1 C11 93.21 4.39 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +5L1 const_0 C26 C27 N7 C29 180.000 0.0 1 +5L1 sp2_sp3_1 C28 N7 C29 H3C 150.000 20.0 6 +5L1 const_1 N6 C28 N7 C29 180.000 0.0 1 +5L1 const_2 N6 C26 C27 N7 0.000 0.0 1 +5L1 const_3 C10 C11 C6 C5 180.000 0.0 1 +5L1 const_4 C9 C10 C11 C6 0.000 0.0 1 +5L1 const_5 N3 C17 C18 N4 0.000 0.0 1 +5L1 const_6 C14 C15 C16 N3 180.000 0.0 1 +5L1 const_7 C13 C14 C15 C16 0.000 0.0 1 +5L1 const_8 C22 C23 C24 C25 0.000 0.0 1 +5L1 const_9 C12 C13 C14 C15 0.000 0.0 1 +5L1 const_10 C27 C26 N6 C28 0.000 0.0 1 +5L1 const_11 N7 C28 N6 C26 0.000 0.0 1 +5L1 sp2_sp2_1 N5 C25 N6 C28 180.000 5.0 2 +5L1 const_12 C21 C22 C23 C24 0.000 0.0 1 +5L1 const_13 N5 C21 C22 C23 0.000 0.0 1 +5L1 sp2_sp2_2 N1 C5 C6 C11 180.000 5.0 2 +5L1 const_14 C3 C4 C5 N1 0.000 0.0 1 +5L1 const_15 C5 C6 C7 F1 0.000 0.0 1 +5L1 const_16 N2 C12 C13 C14 0.000 0.0 1 +5L1 const_17 C11 C10 C9 F2 180.000 0.0 1 +5L1 const_18 C22 C21 N5 C25 0.000 0.0 1 +5L1 const_19 N6 C25 N5 C21 180.000 0.0 1 +5L1 const_20 N1 C1 C2 C3 0.000 0.0 1 +5L1 const_21 C2 C3 C4 C5 0.000 0.0 1 +5L1 const_22 C7 C8 C9 F2 180.000 0.0 1 +5L1 const_23 F1 C7 C8 C9 180.000 0.0 1 +5L1 const_24 C1 C2 C3 C4 0.000 0.0 1 +5L1 const_25 C18 C17 N3 C16 180.000 0.0 1 +5L1 sp2_sp2_3 C15 C16 N3 C17 180.000 5.0 2 +5L1 const_26 N4 C19 N3 C17 0.000 0.0 1 +5L1 const_27 N3 C19 N4 C20 180.000 0.0 1 +5L1 const_28 C4 C5 N1 C1 0.000 0.0 1 +5L1 const_29 C2 C1 N1 C5 0.000 0.0 1 +5L1 const_30 C17 C18 N4 C20 180.000 0.0 1 +5L1 sp2_sp3_2 C18 N4 C20 H2A 150.000 20.0 6 +5L1 const_31 C23 C24 C25 N6 180.000 0.0 1 +5L1 const_32 C15 C16 N2 C12 0.000 0.0 1 +5L1 const_33 C13 C12 N2 C16 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +5L1 plan-7 PT1 0.060 +5L1 plan-7 C19 0.060 +5L1 plan-7 N4 0.060 +5L1 plan-7 N3 0.060 +5L1 plan-8 PT1 0.060 +5L1 plan-8 N1 0.060 +5L1 plan-8 C1 0.060 +5L1 plan-8 C5 0.060 +5L1 plan-9 PT1 0.060 +5L1 plan-9 C28 0.060 +5L1 plan-9 N7 0.060 +5L1 plan-9 N6 0.060 +5L1 plan-10 PT1 0.060 +5L1 plan-10 C11 0.060 +5L1 plan-10 C6 0.060 +5L1 plan-10 C10 0.060 +5L1 plan-1 C25 0.020 +5L1 plan-1 C26 0.020 +5L1 plan-1 C27 0.020 +5L1 plan-1 C28 0.020 +5L1 plan-1 C29 0.020 +5L1 plan-1 H26 0.020 +5L1 plan-1 H27 0.020 +5L1 plan-1 N6 0.020 +5L1 plan-1 N7 0.020 +5L1 plan-2 C10 0.020 +5L1 plan-2 C11 0.020 +5L1 plan-2 C5 0.020 +5L1 plan-2 C6 0.020 +5L1 plan-2 C7 0.020 +5L1 plan-2 C8 0.020 +5L1 plan-2 C9 0.020 +5L1 plan-2 F1 0.020 +5L1 plan-2 F2 0.020 +5L1 plan-2 H10 0.020 +5L1 plan-2 H8 0.020 +5L1 plan-3 C16 0.020 +5L1 plan-3 C17 0.020 +5L1 plan-3 C18 0.020 +5L1 plan-3 C19 0.020 +5L1 plan-3 C20 0.020 +5L1 plan-3 H17 0.020 +5L1 plan-3 H18 0.020 +5L1 plan-3 N3 0.020 +5L1 plan-3 N4 0.020 +5L1 plan-4 C12 0.020 +5L1 plan-4 C13 0.020 +5L1 plan-4 C14 0.020 +5L1 plan-4 C15 0.020 +5L1 plan-4 C16 0.020 +5L1 plan-4 H12 0.020 +5L1 plan-4 H13 0.020 +5L1 plan-4 H14 0.020 +5L1 plan-4 H15 0.020 +5L1 plan-4 N2 0.020 +5L1 plan-4 N3 0.020 +5L1 plan-5 C21 0.020 +5L1 plan-5 C22 0.020 +5L1 plan-5 C23 0.020 +5L1 plan-5 C24 0.020 +5L1 plan-5 C25 0.020 +5L1 plan-5 H21 0.020 +5L1 plan-5 H22 0.020 +5L1 plan-5 H23 0.020 +5L1 plan-5 H24 0.020 +5L1 plan-5 N5 0.020 +5L1 plan-5 N6 0.020 +5L1 plan-6 C1 0.020 +5L1 plan-6 C2 0.020 +5L1 plan-6 C3 0.020 +5L1 plan-6 C4 0.020 +5L1 plan-6 C5 0.020 +5L1 plan-6 C6 0.020 +5L1 plan-6 H1 0.020 +5L1 plan-6 H2 0.020 +5L1 plan-6 H3 0.020 +5L1 plan-6 H4 0.020 +5L1 plan-6 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +5L1 ring-1 N7 NO +5L1 ring-1 N6 NO +5L1 ring-1 C28 NO +5L1 ring-1 C27 NO +5L1 ring-1 C26 NO +5L1 ring-2 C11 YES +5L1 ring-2 C6 YES +5L1 ring-2 C10 YES +5L1 ring-2 C9 YES +5L1 ring-2 C7 YES +5L1 ring-2 C8 YES +5L1 ring-3 N3 NO +5L1 ring-3 C19 NO +5L1 ring-3 N4 NO +5L1 ring-3 C17 NO +5L1 ring-3 C18 NO +5L1 ring-4 N2 YES +5L1 ring-4 C15 YES +5L1 ring-4 C16 YES +5L1 ring-4 C14 YES +5L1 ring-4 C13 YES +5L1 ring-4 C12 YES +5L1 ring-5 N5 YES +5L1 ring-5 C25 YES +5L1 ring-5 C24 YES +5L1 ring-5 C23 YES +5L1 ring-5 C22 YES +5L1 ring-5 C21 YES +5L1 ring-6 N1 YES +5L1 ring-6 C5 YES +5L1 ring-6 C1 YES +5L1 ring-6 C4 YES +5L1 ring-6 C3 YES +5L1 ring-6 C2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +5L1 acedrg 311 'dictionary generator' +5L1 'acedrg_database' 12 'data source' +5L1 rdkit 2019.09.1 'Chemoinformatics tool' +5L1 servalcat 0.4.93 'optimization tool' +5L1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/5/5LN.cif b/5/5LN.cif index 00591cd9dd..a2604de77c 100644 --- a/5/5LN.cif +++ b/5/5LN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 5LN 5LN chloranyl-bis(hydroxymethyl)-bis(oxidanyl)ruthenium NON-POLYMER 15 7 . data_comp_5LN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,22 +20,22 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -5LN RU1 RU1 RU RU 5.00 9.070 -9.972 -4.610 -5LN C2 C2 C CH2 -1 7.163 -10.079 -4.319 -5LN C1 C1 C CH2 -1 9.026 -8.342 -5.664 -5LN O1 O1 O O -1 8.948 -11.117 -6.358 -5LN O2 O2 O O -1 9.244 -8.880 -2.840 -5LN OC1 OC1 O OH1 0 9.884 -7.449 -5.176 -5LN OC2 OC2 O OH1 0 6.477 -10.190 -5.456 -5LN CL1 CL1 CL CL -1 11.399 -9.996 -4.834 -5LN H1 H1 H H 0 6.886 -9.297 -3.866 -5LN H2 H2 H H 0 6.985 -10.831 -3.776 -5LN H3 H3 H H 0 8.164 -7.956 -5.680 -5LN H4 H4 H H 0 9.280 -8.561 -6.547 -5LN H5 H5 H H 0 8.506 -11.844 -6.197 -5LN H6 H6 H H 0 8.849 -9.305 -2.197 -5LN H7 H7 H H 0 9.644 -7.225 -4.365 -5LN H8 H8 H H 0 5.622 -10.241 -5.276 +5LN RU1 RU1 RU RU 5.00 9.171 -9.668 -4.806 +5LN C2 C2 C CH2 -1 7.347 -10.357 -4.412 +5LN C1 C1 C CH2 -1 8.740 -8.014 -5.876 +5LN O1 O1 O O -1 9.530 -11.070 -6.483 +5LN O2 O2 O O -1 9.076 -8.513 -2.980 +5LN OC1 OC1 O OH1 0 9.424 -8.355 -7.033 +5LN OC2 OC2 O OH1 0 6.920 -10.655 -5.697 +5LN CL1 CL1 CL CL -1 11.422 -9.051 -4.980 +5LN H1 H1 H H 0 7.077 -9.495 -3.978 +5LN H2 H2 H H 0 7.764 -11.061 -3.828 +5LN H3 H3 H H 0 9.188 -7.460 -5.170 +5LN H4 H4 H H 0 7.747 -8.124 -5.814 +5LN H5 H5 H H 0 9.049 -10.933 -7.190 +5LN H6 H6 H H 0 8.464 -7.900 -2.996 +5LN H7 H7 H H 0 9.676 -7.621 -7.478 +5LN H8 H8 H H 0 6.026 -10.680 -5.734 loop_ _chem_comp_acedrg.comp_id @@ -68,21 +67,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -5LN C2 RU1 SING n 1.9 0.05 1.9 0.05 -5LN C1 RU1 SING n 1.9 0.05 1.9 0.05 -5LN O1 RU1 SING n 2.08 0.08 2.08 0.08 -5LN O2 RU1 SING n 2.08 0.08 2.08 0.08 -5LN RU1 CL1 SING n 2.34 0.01 2.34 0.01 -5LN C2 OC2 SINGLE n 1.331 0.0195 1.331 0.0195 -5LN C1 OC1 SINGLE n 1.331 0.0195 1.331 0.0195 -5LN C2 H1 SINGLE n 1.092 0.0100 0.945 0.0129 -5LN C2 H2 SINGLE n 1.092 0.0100 0.945 0.0129 -5LN C1 H3 SINGLE n 1.092 0.0100 0.945 0.0129 -5LN C1 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +5LN C2 RU1 SINGLE n 1.9 0.05 1.9 0.05 +5LN C1 RU1 SINGLE n 1.9 0.05 1.9 0.05 +5LN O1 RU1 SINGLE n 2.08 0.08 2.08 0.08 +5LN O2 RU1 SINGLE n 2.08 0.08 2.08 0.08 +5LN RU1 CL1 SINGLE n 2.34 0.01 2.34 0.01 +5LN C2 OC2 SINGLE n 1.388 0.0200 1.388 0.0200 +5LN C1 OC1 SINGLE n 1.388 0.0200 1.388 0.0200 +5LN C2 H1 SINGLE n 1.092 0.0100 1.006 0.0200 +5LN C2 H2 SINGLE n 1.092 0.0100 1.006 0.0200 +5LN C1 H3 SINGLE n 1.092 0.0100 1.006 0.0200 +5LN C1 H4 SINGLE n 1.092 0.0100 1.006 0.0200 5LN O1 H5 SINGLE n 0.972 0.0180 0.866 0.0200 5LN O2 H6 SINGLE n 0.972 0.0180 0.866 0.0200 -5LN OC1 H7 SINGLE n 0.972 0.0180 0.875 0.0200 -5LN OC2 H8 SINGLE n 0.972 0.0180 0.875 0.0200 +5LN OC1 H7 SINGLE n 0.972 0.0180 0.895 0.0200 +5LN OC2 H8 SINGLE n 0.972 0.0180 0.895 0.0200 loop_ _chem_comp_angle.comp_id @@ -99,24 +98,24 @@ _chem_comp_angle.value_angle_esd 5LN RU1 C1 H4 109.47 5.0 5LN RU1 O1 H5 109.47 5.0 5LN RU1 O2 H6 109.47 5.0 -5LN OC2 C2 H1 109.471 3.00 -5LN OC2 C2 H2 109.471 3.00 -5LN H1 C2 H2 109.471 3.00 -5LN OC1 C1 H3 109.471 3.00 -5LN OC1 C1 H4 109.471 3.00 -5LN H3 C1 H4 109.471 3.00 -5LN C1 OC1 H7 109.471 3.00 -5LN C2 OC2 H8 109.471 3.00 -5LN CL1 RU1 C2 180.0 5.0 -5LN CL1 RU1 C1 90.0 5.0 -5LN CL1 RU1 O1 90.0 5.0 -5LN CL1 RU1 O2 90.0 5.0 -5LN C2 RU1 C1 90.0 5.0 -5LN C2 RU1 O1 90.0 5.0 -5LN C2 RU1 O2 90.0 5.0 -5LN C1 RU1 O1 90.0 5.0 -5LN C1 RU1 O2 90.0 5.0 +5LN OC2 C2 H1 121.368 3.00 +5LN OC2 C2 H2 121.368 3.00 +5LN H1 C2 H2 117.265 3.00 +5LN OC1 C1 H3 121.368 3.00 +5LN OC1 C1 H4 121.368 3.00 +5LN H3 C1 H4 117.265 3.00 +5LN C1 OC1 H7 110.646 3.00 +5LN C2 OC2 H8 110.646 3.00 +5LN O1 RU1 C1 90.0 5.0 +5LN O1 RU1 C2 90.0 5.0 5LN O1 RU1 O2 180.0 5.0 +5LN O1 RU1 CL1 90.0 5.0 +5LN C1 RU1 C2 90.0 5.0 +5LN C1 RU1 O2 90.0 5.0 +5LN C1 RU1 CL1 90.0 5.0 +5LN C2 RU1 O2 90.0 5.0 +5LN C2 RU1 CL1 180.0 5.0 +5LN O2 RU1 CL1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -128,22 +127,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -5LN sp3_sp3_1 H1 C2 OC2 H8 180.000 10.0 3 -5LN sp3_sp3_3 H3 C1 OC1 H7 180.000 10.0 3 +5LN sp2_sp2_1 H1 C2 OC2 H8 180.000 5.0 3 +5LN sp2_sp2_2 H3 C1 OC1 H7 180.000 5.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +5LN plan-1 C2 0.020 +5LN plan-1 H1 0.020 +5LN plan-1 H2 0.020 +5LN plan-1 OC2 0.020 +5LN plan-2 C1 0.020 +5LN plan-2 H3 0.020 +5LN plan-2 H4 0.020 +5LN plan-2 OC1 0.020 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -5LN acedrg 289 "dictionary generator" -5LN acedrg_database 12 "data source" -5LN rdkit 2019.09.1 "Chemoinformatics tool" -5LN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -5LN servalcat 0.4.62 'optimization tool' +5LN acedrg 311 'dictionary generator' +5LN 'acedrg_database' 12 'data source' +5LN rdkit 2019.09.1 'Chemoinformatics tool' +5LN servalcat 0.4.93 'optimization tool' +5LN metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/61C.cif b/6/61C.cif new file mode 100644 index 0000000000..fa3bfa4a9a --- /dev/null +++ b/6/61C.cif @@ -0,0 +1,327 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +61C 61C "platinum(4+) chloride azanide [2-(9H-carbazol-9-yl)ethyl]azanide (1:1:2:1)" NON-POLYMER 36 19 . + +data_comp_61C +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +61C PT1 PT1 PT PT 4.00 2.558 0.104 0.123 +61C C1 C1 C CR56 0 -3.460 1.149 0.339 +61C C2 C2 C CR16 0 -3.197 2.515 0.414 +61C C3 C3 C CR16 0 -4.103 3.377 -0.164 +61C C4 C4 C CR16 0 -5.248 2.911 -0.805 +61C C5 C5 C CR16 0 -5.511 1.562 -0.882 +61C C6 C6 C CR56 0 -4.615 0.664 -0.307 +61C C7 C7 C CR56 0 -4.579 -0.772 -0.204 +61C C8 C8 C CR16 0 -5.426 -1.788 -0.641 +61C C9 C9 C CR16 0 -5.095 -3.096 -0.374 +61C C10 C10 C CR16 0 -3.930 -3.407 0.323 +61C C11 C11 C CR16 0 -3.071 -2.428 0.769 +61C C12 C12 C CR56 0 -3.403 -1.100 0.501 +61C N1 N1 N NR5 0 -2.730 0.071 0.828 +61C C13 C13 C CH2 0 -1.460 0.159 1.564 +61C C14 C14 C CH2 0 -0.264 0.184 0.644 +61C N2 N2 N NH1 -1 0.975 0.305 1.402 +61C N4 N4 N N -1 2.573 1.710 -1.149 +61C N3 N3 N N -1 4.304 0.076 1.197 +61C CL1 CL1 CL CL -1 2.346 -1.868 -1.099 +61C H1 H1 H H 0 -2.428 2.842 0.845 +61C H2 H2 H H 0 -3.943 4.303 -0.124 +61C H3 H3 H H 0 -5.848 3.527 -1.191 +61C H4 H4 H H 0 -6.286 1.250 -1.317 +61C H5 H5 H H 0 -6.214 -1.581 -1.113 +61C H6 H6 H H 0 -5.661 -3.791 -0.666 +61C H7 H7 H H 0 -3.724 -4.309 0.495 +61C H8 H8 H H 0 -2.288 -2.650 1.239 +61C H9 H9 H H 0 -1.462 0.977 2.116 +61C H10 H10 H H 0 -1.384 -0.612 2.175 +61C H11 H11 H H 0 -0.344 0.940 0.025 +61C H12 H12 H H 0 -0.242 -0.641 0.114 +61C H13 H13 H H 0 1.032 1.104 1.761 +61C H14 H14 H H 0 1.818 1.721 -1.623 +61C H15 H15 H H 0 3.259 1.635 -1.714 +61C H16 H16 H H 0 4.166 0.444 1.998 +61C H17 H17 H H 0 4.923 0.556 0.770 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +61C C1 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>} +61C C2 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +61C C3 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +61C C4 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +61C C5 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +61C C6 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +61C C7 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,3|C<3>,3|H<1>} +61C C8 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +61C C9 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +61C C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +61C C11 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,3|C<3>} +61C C12 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>} +61C N1 N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCHH){2|H<1>,4|C<3>} +61C C13 C(N[5a]C[5a,6a]2)(CHHN)(H)2 +61C C14 C(CN[5a]HH)(NH)(H)2 +61C N2 N(CCHH)(H) +61C N4 N(H)2 +61C N3 N(H)2 +61C CL1 Cl +61C H1 H(C[6a]C[5a,6a]C[6a]) +61C H2 H(C[6a]C[6a]2) +61C H3 H(C[6a]C[6a]2) +61C H4 H(C[6a]C[5a,6a]C[6a]) +61C H5 H(C[6a]C[5a,6a]C[6a]) +61C H6 H(C[6a]C[6a]2) +61C H7 H(C[6a]C[6a]2) +61C H8 H(C[6a]C[5a,6a]C[6a]) +61C H9 H(CN[5a]CH) +61C H10 H(CN[5a]CH) +61C H11 H(CCHN) +61C H12 H(CCHN) +61C H13 H(NC) +61C H14 H(NH) +61C H15 H(NH) +61C H16 H(NH) +61C H17 H(NH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +61C N4 PT1 SINGLE n 2.05 0.06 2.05 0.06 +61C N3 PT1 SINGLE n 2.05 0.06 2.05 0.06 +61C PT1 N2 SINGLE n 2.05 0.06 2.05 0.06 +61C PT1 CL1 SINGLE n 2.33 0.04 2.33 0.04 +61C C10 C11 SINGLE y 1.377 0.0107 1.377 0.0107 +61C C9 C10 DOUBLE y 1.394 0.0120 1.394 0.0120 +61C C11 C12 DOUBLE y 1.391 0.0100 1.391 0.0100 +61C C8 C9 SINGLE y 1.377 0.0100 1.377 0.0100 +61C C13 C14 SINGLE n 1.508 0.0114 1.508 0.0114 +61C C14 N2 SINGLE n 1.452 0.0200 1.452 0.0200 +61C C12 N1 SINGLE y 1.386 0.0100 1.386 0.0100 +61C C7 C12 SINGLE y 1.409 0.0100 1.409 0.0100 +61C N1 C13 SINGLE n 1.458 0.0180 1.458 0.0180 +61C C7 C8 DOUBLE y 1.393 0.0100 1.393 0.0100 +61C C1 N1 SINGLE y 1.386 0.0100 1.386 0.0100 +61C C6 C7 SINGLE y 1.442 0.0100 1.442 0.0100 +61C C1 C6 SINGLE y 1.409 0.0100 1.409 0.0100 +61C C1 C2 DOUBLE y 1.391 0.0100 1.391 0.0100 +61C C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 +61C C2 C3 SINGLE y 1.377 0.0107 1.377 0.0107 +61C C4 C5 SINGLE y 1.377 0.0100 1.377 0.0100 +61C C3 C4 DOUBLE y 1.394 0.0120 1.394 0.0120 +61C C2 H1 SINGLE n 1.085 0.0150 0.940 0.0157 +61C C3 H2 SINGLE n 1.085 0.0150 0.941 0.0176 +61C C4 H3 SINGLE n 1.085 0.0150 0.943 0.0167 +61C C5 H4 SINGLE n 1.085 0.0150 0.941 0.0165 +61C C8 H5 SINGLE n 1.085 0.0150 0.941 0.0165 +61C C9 H6 SINGLE n 1.085 0.0150 0.943 0.0167 +61C C10 H7 SINGLE n 1.085 0.0150 0.941 0.0176 +61C C11 H8 SINGLE n 1.085 0.0150 0.940 0.0157 +61C C13 H9 SINGLE n 1.092 0.0100 0.987 0.0100 +61C C13 H10 SINGLE n 1.092 0.0100 0.987 0.0100 +61C C14 H11 SINGLE n 1.092 0.0100 0.980 0.0171 +61C C14 H12 SINGLE n 1.092 0.0100 0.980 0.0171 +61C N2 H13 SINGLE n 1.013 0.0120 0.876 0.0200 +61C N4 H14 SINGLE n 1.013 0.0120 0.892 0.0200 +61C N4 H15 SINGLE n 1.013 0.0120 0.892 0.0200 +61C N3 H16 SINGLE n 1.013 0.0120 0.892 0.0200 +61C N3 H17 SINGLE n 1.013 0.0120 0.892 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +61C PT1 N4 H14 109.47 5.0 +61C PT1 N4 H15 109.47 5.0 +61C PT1 N3 H16 109.47 5.0 +61C PT1 N3 H17 109.47 5.0 +61C PT1 N2 C14 109.47 5.0 +61C PT1 N2 H13 109.47 5.0 +61C N1 C1 C6 109.074 1.50 +61C N1 C1 C2 129.383 1.50 +61C C6 C1 C2 121.543 1.50 +61C C1 C2 C3 117.564 1.50 +61C C1 C2 H1 121.110 1.50 +61C C3 C2 H1 121.326 1.50 +61C C2 C3 C4 121.592 1.50 +61C C2 C3 H2 119.145 1.50 +61C C4 C3 H2 119.263 1.50 +61C C5 C4 C3 120.917 1.50 +61C C5 C4 H3 119.655 1.50 +61C C3 C4 H3 119.429 1.50 +61C C6 C5 C4 119.015 1.50 +61C C6 C5 H4 120.415 1.50 +61C C4 C5 H4 120.572 1.50 +61C C7 C6 C1 106.678 1.50 +61C C7 C6 C5 133.955 1.50 +61C C1 C6 C5 119.367 1.50 +61C C12 C7 C8 119.367 1.50 +61C C12 C7 C6 106.678 1.50 +61C C8 C7 C6 133.955 1.50 +61C C9 C8 C7 119.015 1.50 +61C C9 C8 H5 120.572 1.50 +61C C7 C8 H5 120.415 1.50 +61C C10 C9 C8 120.917 1.50 +61C C10 C9 H6 119.429 1.50 +61C C8 C9 H6 119.655 1.50 +61C C11 C10 C9 121.592 1.50 +61C C11 C10 H7 119.145 1.50 +61C C9 C10 H7 119.263 1.50 +61C C10 C11 C12 117.564 1.50 +61C C10 C11 H8 121.326 1.50 +61C C12 C11 H8 121.110 1.50 +61C C11 C12 N1 129.383 1.50 +61C C11 C12 C7 121.543 1.50 +61C N1 C12 C7 109.074 1.50 +61C C12 N1 C13 125.752 1.57 +61C C12 N1 C1 108.497 1.50 +61C C13 N1 C1 125.752 1.57 +61C C14 C13 N1 112.320 1.50 +61C C14 C13 H9 109.378 1.50 +61C C14 C13 H10 109.378 1.50 +61C N1 C13 H9 108.921 1.50 +61C N1 C13 H10 108.921 1.50 +61C H9 C13 H10 107.982 1.50 +61C C13 C14 N2 109.146 3.00 +61C C13 C14 H11 109.443 1.50 +61C C13 C14 H12 109.443 1.50 +61C N2 C14 H11 109.463 3.00 +61C N2 C14 H12 109.463 3.00 +61C H11 C14 H12 108.058 2.73 +61C C14 N2 H13 108.912 3.00 +61C H14 N4 H15 108.363 3.00 +61C H16 N3 H17 108.363 3.00 +61C N4 PT1 N3 109.47 5.0 +61C N4 PT1 N2 109.47 5.0 +61C N4 PT1 CL1 109.47 5.0 +61C N3 PT1 N2 109.47 5.0 +61C N3 PT1 CL1 109.47 5.0 +61C N2 PT1 CL1 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +61C const_0 N1 C1 C2 C3 180.000 0.0 1 +61C const_1 C6 C1 N1 C13 180.000 0.0 1 +61C const_2 N1 C1 C6 C7 0.000 0.0 1 +61C const_3 C10 C11 C12 N1 180.000 0.0 1 +61C const_4 C11 C12 N1 C13 0.000 0.0 1 +61C sp2_sp3_1 C12 N1 C13 C14 -90.000 20.0 6 +61C sp3_sp3_1 N1 C13 C14 N2 180.000 10.0 3 +61C sp2_sp3_2 H13 N2 C14 C13 120.000 20.0 6 +61C const_5 C1 C2 C3 C4 0.000 0.0 1 +61C const_6 C2 C3 C4 C5 0.000 0.0 1 +61C const_7 C3 C4 C5 C6 0.000 0.0 1 +61C const_8 C4 C5 C6 C7 180.000 0.0 1 +61C const_9 C1 C6 C7 C12 0.000 0.0 1 +61C const_10 C11 C12 C7 C8 0.000 0.0 1 +61C const_11 C12 C7 C8 C9 0.000 0.0 1 +61C const_12 C7 C8 C9 C10 0.000 0.0 1 +61C const_13 C11 C10 C9 C8 0.000 0.0 1 +61C const_14 C9 C10 C11 C12 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +61C plan-1 C1 0.020 +61C plan-1 C11 0.020 +61C plan-1 C12 0.020 +61C plan-1 C13 0.020 +61C plan-1 C2 0.020 +61C plan-1 C5 0.020 +61C plan-1 C6 0.020 +61C plan-1 C7 0.020 +61C plan-1 C8 0.020 +61C plan-1 N1 0.020 +61C plan-2 C1 0.020 +61C plan-2 C2 0.020 +61C plan-2 C3 0.020 +61C plan-2 C4 0.020 +61C plan-2 C5 0.020 +61C plan-2 C6 0.020 +61C plan-2 C7 0.020 +61C plan-2 H1 0.020 +61C plan-2 H2 0.020 +61C plan-2 H3 0.020 +61C plan-2 H4 0.020 +61C plan-2 N1 0.020 +61C plan-3 C10 0.020 +61C plan-3 C11 0.020 +61C plan-3 C12 0.020 +61C plan-3 C6 0.020 +61C plan-3 C7 0.020 +61C plan-3 C8 0.020 +61C plan-3 C9 0.020 +61C plan-3 H5 0.020 +61C plan-3 H6 0.020 +61C plan-3 H7 0.020 +61C plan-3 H8 0.020 +61C plan-3 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +61C ring-1 C1 YES +61C ring-1 C6 YES +61C ring-1 C7 YES +61C ring-1 C12 YES +61C ring-1 N1 YES +61C ring-2 C1 YES +61C ring-2 C2 YES +61C ring-2 C3 YES +61C ring-2 C4 YES +61C ring-2 C5 YES +61C ring-2 C6 YES +61C ring-3 C7 YES +61C ring-3 C8 YES +61C ring-3 C9 YES +61C ring-3 C10 YES +61C ring-3 C11 YES +61C ring-3 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +61C acedrg 311 'dictionary generator' +61C 'acedrg_database' 12 'data source' +61C rdkit 2019.09.1 'Chemoinformatics tool' +61C servalcat 0.4.93 'optimization tool' +61C metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/670.cif b/6/670.cif index 6a450e8ee1..e4bd401acb 100644 --- a/6/670.cif +++ b/6/670.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 670 670 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . data_comp_670 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -670 FE FE FE FE 2.00 20.371 11.185 13.217 -670 NAA NAA N NRD5 0 17.315 8.655 12.210 -670 NAB NAB N NRD5 0 16.606 7.740 12.811 -670 CAC CAC C CR16 0 17.633 4.892 14.646 -670 CAD CAD C CR16 0 17.154 3.860 15.432 -670 OAE OAE O O 0 13.925 2.554 16.811 -670 CAF CAF C CR5 0 18.583 8.644 12.717 -670 NAG NAG N NR5 0 17.409 7.127 13.719 -670 CAH CAH C CR6 0 16.903 6.063 14.532 -670 CAI CAI C CR6 0 15.941 3.998 16.093 -670 SAJ SAJ S S3 0 15.313 2.690 17.106 -670 NAK NAK N N32 0 16.011 1.306 16.698 -670 CAL CAL C CR15 0 18.645 7.668 13.674 -670 CAM CAM C CR16 0 15.697 6.210 15.195 -670 CAN CAN C CR16 0 15.216 5.175 15.977 -670 OAO OAO O O 0 15.706 2.974 18.446 -670 CAP CAP C CR5 -1 19.631 9.543 12.245 -670 CAQ CAQ C CR15 0 21.031 9.399 12.478 -670 CAR CAR C CR15 0 21.693 10.466 11.843 -670 CAS CAS C CR15 0 20.722 11.277 11.212 -670 CAT CAT C CR15 0 19.453 10.716 11.453 -670 CAU CAU C CR15 -1 19.365 11.371 14.981 -670 CAV CAV C CR15 0 19.192 12.531 14.194 -670 CAW CAW C CR15 0 20.467 13.086 13.948 -670 CAX CAX C CR15 0 21.428 12.268 14.583 -670 CAY CAY C CR15 0 20.747 11.208 15.221 -670 HAC HAC H H 0 18.450 4.800 14.196 -670 HAD HAD H H 0 17.647 3.067 15.511 -670 HNAK HNAK H H 0 15.760 0.647 17.190 -670 HNAA HNAA H H 0 16.006 1.158 15.851 -670 HAL HAL H H 0 19.379 7.413 14.199 -670 HAM HAM H H 0 15.206 7.005 15.111 -670 HAN HAN H H 0 14.400 5.269 16.427 -670 HAQ HAQ H H 0 21.426 8.701 12.975 -670 HAR HAR H H 0 22.622 10.616 11.842 -670 HAS HAS H H 0 20.894 12.060 10.718 -670 HAT HAT H H 0 18.621 11.043 11.152 -670 HAU HAU H H 0 18.679 10.805 15.290 -670 HAV HAV H H 0 18.371 12.874 13.888 -670 HAW HAW H H 0 20.645 13.863 13.449 -670 HAX HAX H H 0 22.359 12.405 14.581 -670 HAY HAY H H 0 21.144 10.515 15.719 +670 FE FE FE FE 2.00 20.435 11.180 13.175 +670 NAA NAA N NRD5 0 17.360 8.820 12.361 +670 NAB NAB N NRD5 0 16.639 7.906 12.948 +670 CAC CAC C CR16 0 17.809 5.103 15.029 +670 CAD CAD C CR16 0 17.308 4.056 15.779 +670 OAE OAE O O 0 13.952 2.373 16.579 +670 CAF CAF C CR5 0 18.668 8.640 12.702 +670 NAG NAG N NR5 0 17.471 7.109 13.673 +670 CAH CAH C CR6 0 16.943 6.015 14.443 +670 CAI CAI C CR6 0 15.941 3.926 15.962 +670 SAJ SAJ S S3 0 15.318 2.584 16.933 +670 NAK NAK N N32 0 16.114 1.256 16.522 +670 CAL CAL C CR15 0 18.739 7.564 13.544 +670 CAM CAM C CR16 0 15.574 5.893 14.639 +670 CAN CAN C CR16 0 15.074 4.848 15.394 +670 OAO OAO O O 0 15.642 2.862 18.293 +670 CAP CAP C CR5 -1 19.741 9.506 12.225 +670 CAQ CAQ C CR15 0 21.128 9.372 12.530 +670 CAR CAR C CR15 0 21.820 10.416 11.886 +670 CAS CAS C CR15 0 20.879 11.203 11.183 +670 CAT CAT C CR15 0 19.600 10.652 11.388 +670 CAU CAU C CR15 -1 19.339 11.413 14.878 +670 CAV CAV C CR15 0 19.205 12.550 14.051 +670 CAW CAW C CR15 0 20.491 13.101 13.855 +670 CAX CAX C CR15 0 21.419 12.304 14.561 +670 CAY CAY C CR15 0 20.707 11.261 15.194 +670 HAC HAC H H 0 18.735 5.180 14.903 +670 HAD HAD H H 0 17.893 3.433 16.165 +670 HNAK HNAK H H 0 15.827 0.550 16.919 +670 HNAA HNAA H H 0 16.250 1.188 15.675 +670 HAL HAL H H 0 19.508 7.206 13.941 +670 HAM HAM H H 0 14.982 6.511 14.257 +670 HAN HAN H H 0 14.149 4.763 15.518 +670 HAQ HAQ H H 0 21.498 8.695 13.071 +670 HAR HAR H H 0 22.749 10.561 11.915 +670 HAS HAS H H 0 21.075 11.963 10.664 +670 HAT HAT H H 0 18.782 10.970 11.042 +670 HAU HAU H H 0 18.639 10.855 15.168 +670 HAV HAV H H 0 18.401 12.882 13.693 +670 HAW HAW H H 0 20.693 13.864 13.343 +670 HAX HAX H H 0 22.349 12.444 14.603 +670 HAY HAY H H 0 21.079 10.584 15.731 loop_ _chem_comp_acedrg.comp_id @@ -120,16 +119,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -670 FE CAP SING n 2.04 0.02 2.04 0.02 -670 FE CAQ SING n 2.04 0.02 2.04 0.02 -670 FE CAR SING n 2.04 0.02 2.04 0.02 -670 FE CAS SING n 2.04 0.02 2.04 0.02 -670 FE CAT SING n 2.04 0.02 2.04 0.02 -670 FE CAU SING n 2.04 0.02 2.04 0.02 -670 FE CAV SING n 2.04 0.02 2.04 0.02 -670 FE CAW SING n 2.04 0.02 2.04 0.02 -670 FE CAX SING n 2.04 0.02 2.04 0.02 -670 FE CAY SING n 2.04 0.02 2.04 0.02 +670 FE CAP SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAQ SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAR SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAS SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAT SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAU SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAV SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAW SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAX SINGLE n 2.04 0.02 2.04 0.02 +670 FE CAY SINGLE n 2.04 0.02 2.04 0.02 670 NAA NAB DOUBLE y 1.303 0.0100 1.303 0.0100 670 NAA CAF SINGLE y 1.365 0.0100 1.365 0.0100 670 NAB NAG SINGLE y 1.357 0.0100 1.357 0.0100 @@ -249,51 +248,51 @@ _chem_comp_angle.value_angle_esd 670 CAU CAY CAX 108.000 1.50 670 CAU CAY HAY 126.000 2.30 670 CAX CAY HAY 126.000 2.30 -670 CAP FE CAQ 40.577 0.831 -670 CAP FE CAR 68.252 0.9 -670 CAP FE CAS 68.252 0.9 -670 CAP FE CAT 40.577 0.831 -670 CAP FE CAU 108.247 2.624 -670 CAP FE CAV 123.312 5.668 -670 CAP FE CAW 158.843 7.456 -670 CAP FE CAX 158.843 7.456 -670 CAP FE CAY 123.312 5.668 -670 CAQ FE CAR 40.577 0.831 -670 CAQ FE CAS 68.252 0.9 -670 CAQ FE CAT 68.252 0.9 -670 CAQ FE CAU 123.312 5.668 -670 CAQ FE CAV 158.843 7.456 -670 CAQ FE CAW 158.843 7.456 -670 CAQ FE CAX 123.312 5.668 -670 CAQ FE CAY 108.247 2.624 -670 CAR FE CAS 40.577 0.831 -670 CAR FE CAT 68.252 0.9 -670 CAR FE CAU 158.843 7.456 -670 CAR FE CAV 158.843 7.456 -670 CAR FE CAW 123.312 5.668 -670 CAR FE CAX 108.247 2.624 -670 CAR FE CAY 123.312 5.668 -670 CAS FE CAT 40.577 0.831 -670 CAS FE CAU 158.843 7.456 -670 CAS FE CAV 123.312 5.668 -670 CAS FE CAW 108.247 2.624 -670 CAS FE CAX 123.312 5.668 -670 CAS FE CAY 158.843 7.456 -670 CAT FE CAU 123.312 5.668 -670 CAT FE CAV 108.247 2.624 -670 CAT FE CAW 123.312 5.668 -670 CAT FE CAX 158.843 7.456 -670 CAT FE CAY 158.843 7.456 -670 CAU FE CAV 40.577 0.831 -670 CAU FE CAW 68.252 0.9 -670 CAU FE CAX 68.252 0.9 -670 CAU FE CAY 40.577 0.831 -670 CAV FE CAW 40.577 0.831 -670 CAV FE CAX 68.252 0.9 -670 CAV FE CAY 68.252 0.9 -670 CAW FE CAX 40.577 0.831 -670 CAW FE CAY 68.252 0.9 -670 CAX FE CAY 40.577 0.831 +670 CAP FE CAQ 40.57 0.72 +670 CAP FE CAR 68.25 0.82 +670 CAP FE CAS 68.25 0.82 +670 CAP FE CAT 40.57 0.72 +670 CAP FE CAU 108.27 2.56 +670 CAP FE CAV 123.33 5.7 +670 CAP FE CAW 158.85 7.5 +670 CAP FE CAX 158.85 7.5 +670 CAP FE CAY 123.33 5.7 +670 CAQ FE CAR 40.57 0.72 +670 CAQ FE CAS 68.25 0.82 +670 CAQ FE CAT 68.25 0.82 +670 CAQ FE CAU 123.33 5.7 +670 CAQ FE CAV 158.85 7.5 +670 CAQ FE CAW 158.85 7.5 +670 CAQ FE CAX 123.33 5.7 +670 CAQ FE CAY 108.27 2.56 +670 CAR FE CAS 40.57 0.72 +670 CAR FE CAT 68.25 0.82 +670 CAR FE CAU 158.85 7.5 +670 CAR FE CAV 158.85 7.5 +670 CAR FE CAW 123.33 5.7 +670 CAR FE CAX 108.27 2.56 +670 CAR FE CAY 123.33 5.7 +670 CAS FE CAT 40.57 0.72 +670 CAS FE CAU 158.85 7.5 +670 CAS FE CAV 123.33 5.7 +670 CAS FE CAW 108.27 2.56 +670 CAS FE CAX 123.33 5.7 +670 CAS FE CAY 158.85 7.5 +670 CAT FE CAU 123.33 5.7 +670 CAT FE CAV 108.27 2.56 +670 CAT FE CAW 123.33 5.7 +670 CAT FE CAX 158.85 7.5 +670 CAT FE CAY 158.85 7.5 +670 CAU FE CAV 40.57 0.72 +670 CAU FE CAW 68.25 0.82 +670 CAU FE CAX 68.25 0.82 +670 CAU FE CAY 40.57 0.72 +670 CAV FE CAW 40.57 0.72 +670 CAV FE CAX 68.25 0.82 +670 CAV FE CAY 68.25 0.82 +670 CAW FE CAX 40.57 0.72 +670 CAW FE CAY 68.25 0.82 +670 CAX FE CAY 40.57 0.72 loop_ _chem_comp_tor.comp_id @@ -305,51 +304,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -670 const_21 CAF NAA NAB NAG 0.000 0.0 1 -670 const_64 CAL CAF NAA NAB 0.000 0.0 1 -670 const_13 CAH CAM CAN CAI 0.000 0.0 1 -670 const_16 HAM CAM CAN HAN 0.000 0.0 1 -670 const_32 CAT CAP CAQ CAR 0.000 0.0 1 -670 const_35 CAF CAP CAQ HAQ 0.000 0.0 1 -670 const_78 CAQ CAP CAT CAS 0.000 0.0 1 -670 const_81 CAF CAP CAT HAT 0.000 0.0 1 -670 const_36 CAP CAQ CAR CAS 0.000 0.0 1 -670 const_39 HAQ CAQ CAR HAR 0.000 0.0 1 -670 const_40 CAQ CAR CAS CAT 0.000 0.0 1 -670 const_43 HAR CAR CAS HAS 0.000 0.0 1 -670 const_44 CAR CAS CAT CAP 0.000 0.0 1 -670 const_47 HAS CAS CAT HAT 0.000 0.0 1 -670 const_22 NAA NAB NAG CAL 0.000 0.0 1 -670 const_48 CAY CAU CAV CAW 0.000 0.0 1 -670 const_51 HAU CAU CAV HAV 0.000 0.0 1 -670 const_82 CAV CAU CAY CAX 0.000 0.0 1 -670 const_85 HAU CAU CAY HAY 0.000 0.0 1 -670 const_52 CAU CAV CAW CAX 0.000 0.0 1 -670 const_55 HAV CAV CAW HAW 0.000 0.0 1 -670 const_56 CAV CAW CAX CAY 0.000 0.0 1 -670 const_59 HAW CAW CAX HAX 0.000 0.0 1 -670 const_60 CAW CAX CAY CAU 0.000 0.0 1 -670 const_63 HAX CAX CAY HAY 0.000 0.0 1 -670 const_sp2_sp2_1 CAH CAC CAD CAI 0.000 0.0 1 -670 const_sp2_sp2_4 HAC CAC CAD HAD 0.000 0.0 1 -670 const_66 CAD CAC CAH CAM 0.000 0.0 1 -670 const_69 HAC CAC CAH NAG 0.000 0.0 1 -670 const_sp2_sp2_5 CAC CAD CAI CAN 0.000 0.0 1 -670 const_sp2_sp2_8 HAD CAD CAI SAJ 0.000 0.0 1 -670 const_28 NAA CAF CAL NAG 0.000 0.0 1 -670 const_31 CAP CAF CAL HAL 0.000 0.0 1 -670 sp2_sp2_70 CAL CAF CAP CAQ 180.000 5.0 2 -670 sp2_sp2_73 NAA CAF CAP CAT 180.000 5.0 2 -670 const_24 CAF CAL NAG NAB 0.000 0.0 1 -670 const_27 HAL CAL NAG CAH 0.000 0.0 1 -670 sp2_sp2_74 CAC CAH NAG CAL 180.000 5.0 2 -670 sp2_sp2_77 CAM CAH NAG NAB 180.000 5.0 2 -670 const_17 CAC CAH CAM CAN 0.000 0.0 1 -670 const_20 NAG CAH CAM HAM 0.000 0.0 1 -670 const_sp2_sp2_9 CAD CAI CAN CAM 0.000 0.0 1 -670 const_12 SAJ CAI CAN HAN 0.000 0.0 1 -670 sp2_sp3_1 CAD CAI SAJ OAE 150.000 20.0 6 -670 sp3_sp3_2 HNAK NAK SAJ OAE -60.000 10.0 3 +670 const_0 CAF NAA NAB NAG 0.000 0.0 1 +670 const_1 CAL CAF NAA NAB 0.000 0.0 1 +670 const_2 CAH CAM CAN CAI 0.000 0.0 1 +670 const_3 CAF CAP CAQ CAR 180.000 0.0 1 +670 const_4 CAF CAP CAT CAS 180.000 0.0 1 +670 const_5 CAP CAQ CAR CAS 0.000 0.0 1 +670 const_6 CAQ CAR CAS CAT 0.000 0.0 1 +670 const_7 CAR CAS CAT CAP 0.000 0.0 1 +670 const_8 NAA NAB NAG CAH 180.000 0.0 1 +670 const_9 CAY CAU CAV CAW 0.000 0.0 1 +670 const_10 CAV CAU CAY CAX 0.000 0.0 1 +670 const_11 CAU CAV CAW CAX 0.000 0.0 1 +670 const_12 CAV CAW CAX CAY 0.000 0.0 1 +670 const_13 CAW CAX CAY CAU 0.000 0.0 1 +670 const_14 CAH CAC CAD CAI 0.000 0.0 1 +670 const_15 CAD CAC CAH NAG 180.000 0.0 1 +670 const_16 CAC CAD CAI SAJ 180.000 0.0 1 +670 const_17 NAA CAF CAL NAG 0.000 0.0 1 +670 sp2_sp2_1 NAA CAF CAP CAQ 0.000 5.0 2 +670 const_18 CAF CAL NAG NAB 0.000 0.0 1 +670 sp2_sp2_2 CAC CAH NAG NAB 0.000 5.0 2 +670 const_19 CAC CAH CAM CAN 0.000 0.0 1 +670 const_20 SAJ CAI CAN CAM 180.000 0.0 1 +670 sp2_sp3_1 CAD CAI SAJ OAE 150.000 20.0 6 +670 sp3_sp3_1 HNAK NAK SAJ OAE -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -439,14 +418,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -670 acedrg 289 "dictionary generator" -670 acedrg_database 12 "data source" -670 rdkit 2019.09.1 "Chemoinformatics tool" -670 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -670 servalcat 0.4.62 'optimization tool' +670 acedrg 311 'dictionary generator' +670 'acedrg_database' 12 'data source' +670 rdkit 2019.09.1 'Chemoinformatics tool' +670 servalcat 0.4.93 'optimization tool' +670 metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/68G.cif b/6/68G.cif index a1a7cbb62c..0007cff0c7 100644 --- a/6/68G.cif +++ b/6/68G.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 68G 68G "13'2-hydroxyl-Chlorophyll a" NON-POLYMER 136 65 . data_comp_68G - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,143 +20,143 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -68G MG MG MG MG 2.00 -10.177 5.604 -40.861 -68G C1 C1 C CH2 0 -1.272 6.509 -38.758 -68G C2 C2 C C1 0 -1.409 7.354 -39.988 -68G C3 C3 C C 0 -1.667 6.987 -41.253 -68G C4 C4 C CH3 0 -1.517 5.601 -41.845 -68G C5 C5 C CH2 0 -2.218 8.026 -42.216 -68G C6 C6 C CH2 0 -3.635 8.561 -41.927 -68G C7 C7 C CH2 0 -4.787 7.551 -41.707 -68G C8 C8 C CH1 0 -5.401 6.924 -43.001 -68G C9 C9 C CH3 0 -6.591 7.761 -43.532 -68G C10 C10 C CH2 0 -5.761 5.408 -42.903 -68G C11 C11 C CH2 0 -5.465 4.578 -44.169 -68G C12 C12 C CH2 0 -6.175 3.209 -44.269 -68G C13 C13 C CH1 0 -5.382 2.075 -44.996 -68G C14 C14 C CH3 0 -5.488 2.182 -46.539 -68G C15 C15 C CH2 0 -5.694 0.631 -44.492 -68G C16 C16 C CH2 0 -4.459 -0.273 -44.322 -68G C17 C17 C CH2 0 -4.721 -1.732 -43.894 -68G C18 C18 C CH1 0 -3.749 -2.801 -44.452 -68G C19 C19 C CH3 0 -3.571 -3.999 -43.499 -68G C20 C20 C CH3 0 -4.128 -3.276 -45.872 -68G O2A O2A O O 0 -2.590 6.149 -38.260 -68G CGA CGA C C 0 -2.959 4.864 -38.056 -68G O1A O1A O O 0 -2.418 4.145 -37.245 -68G CBA CBA C CH2 0 -4.105 4.460 -38.943 -68G CAA CAA C CH2 0 -5.299 3.828 -38.228 -68G C2A C2A C CR5 0 -6.581 3.827 -39.021 -68G C3A C3A C CR5 0 -6.938 2.867 -39.985 -68G CMA CMA C CH3 0 -6.081 1.683 -40.356 -68G C4A C4A C CR5 0 -8.177 3.201 -40.484 -68G CHB CHB C C1 0 -8.907 2.541 -41.493 -68G NA NA N NRD5 -1 -8.603 4.355 -39.919 -68G C1A C1A C CR5 0 -7.654 4.757 -38.989 -68G CHA CHA C CR5 0 -7.931 5.977 -38.223 -68G CBD CBD C CT 0 -7.251 6.540 -36.996 -68G CGD CGD C C 0 -5.899 7.184 -37.281 -68G O1D O1D O O 0 -4.937 7.036 -36.581 -68G O2D O2D O O 0 -5.918 7.897 -38.409 -68G CED CED C CH3 0 -5.667 9.323 -38.309 -68G O O O OC -1 -7.190 5.542 -35.986 -68G CAD CAD C CR5 0 -8.209 7.617 -36.476 -68G OBD OBD O O 0 -8.105 8.146 -35.387 -68G C3D C3D C CR55 0 -9.201 7.837 -37.533 -68G C2D C2D C CR5 0 -10.276 8.657 -37.920 -68G CMD CMD C CH3 0 -10.801 9.813 -37.133 -68G C4D C4D C CR55 0 -9.029 6.883 -38.541 -68G ND ND N NRD5 0 -9.915 7.050 -39.510 -68G C1D C1D C CR5 0 -10.704 8.147 -39.162 -68G CHD CHD C C1 0 -11.750 8.596 -39.978 -68G C4C C4C C CR5 0 -12.210 8.029 -41.186 -68G NC NC N NRD5 -1 -11.663 6.911 -41.733 -68G C3C C3C C CR5 0 -13.238 8.459 -42.001 -68G CAC CAC C CH2 0 -14.113 9.665 -41.762 -68G CBC CBC C CH3 0 -13.528 10.942 -42.349 -68G C2C C2C C CR5 0 -13.306 7.594 -43.062 -68G CMC CMC C CH3 0 -14.289 7.680 -44.202 -68G C1C C1C C CR5 0 -12.322 6.646 -42.886 -68G CHC CHC C C1 0 -12.009 5.539 -43.703 -68G C4B C4B C CR5 0 -11.178 4.418 -43.481 -68G NB NB N NRD5 0 -10.438 4.235 -42.358 -68G C1B C1B C CR5 0 -9.794 3.044 -42.470 -68G C2B C2B C CR5 0 -10.106 2.487 -43.690 -68G CMB CMB C CH3 0 -9.596 1.182 -44.246 -68G C3B C3B C CR5 0 -10.974 3.339 -44.322 -68G CAB CAB C CH2 0 -11.598 3.137 -45.681 -68G CBB CBB C CH3 0 -12.958 2.457 -45.611 -68G H1 H1 H H 0 -0.795 7.015 -38.065 -68G H2 H2 H H 0 -0.756 5.697 -38.957 -68G H3 H3 H H 0 -1.383 8.282 -39.814 -68G H4 H4 H H 0 -1.043 5.021 -41.232 -68G H5 H5 H H 0 -1.017 5.650 -42.675 -68G H6 H6 H H 0 -2.393 5.228 -42.023 -68G H7 H7 H H 0 -2.219 7.658 -43.122 -68G H8 H8 H H 0 -1.609 8.790 -42.221 -68G H9 H9 H H 0 -3.879 9.156 -42.670 -68G H10 H10 H H 0 -3.569 9.124 -41.125 -68G H11 H11 H H 0 -5.499 8.009 -41.207 -68G H12 H12 H H 0 -4.455 6.831 -41.129 -68G H13 H13 H H 0 -4.684 6.977 -43.688 -68G H14 H14 H H 0 -6.919 7.377 -44.363 -68G H15 H15 H H 0 -6.303 8.675 -43.695 -68G H16 H16 H H 0 -7.308 7.763 -42.876 -68G H17 H17 H H 0 -6.716 5.320 -42.687 -68G H18 H18 H H 0 -5.260 5.005 -42.160 -68G H19 H19 H H 0 -4.493 4.441 -44.217 -68G H20 H20 H H 0 -5.718 5.108 -44.957 -68G H21 H21 H H 0 -7.030 3.342 -44.734 -68G H22 H22 H H 0 -6.387 2.909 -43.358 -68G H23 H23 H H 0 -4.427 2.229 -44.762 -68G H24 H24 H H 0 -4.950 1.487 -46.956 -68G H25 H25 H H 0 -5.166 3.051 -46.833 -68G H26 H26 H H 0 -6.415 2.074 -46.811 -68G H27 H27 H H 0 -6.311 0.196 -45.122 -68G H28 H28 H H 0 -6.153 0.680 -43.626 -68G H29 H29 H H 0 -3.871 0.138 -43.650 -68G H30 H30 H H 0 -3.962 -0.276 -45.170 -68G H31 H31 H H 0 -5.636 -1.976 -44.156 -68G H32 H32 H H 0 -4.687 -1.761 -42.913 -68G H33 H33 H H 0 -2.856 -2.374 -44.528 -68G H34 H34 H H 0 -2.923 -4.622 -43.871 -68G H35 H35 H H 0 -4.423 -4.453 -43.380 -68G H36 H36 H H 0 -3.252 -3.683 -42.636 -68G H37 H37 H H 0 -4.161 -2.512 -46.473 -68G H38 H38 H H 0 -5.001 -3.707 -45.853 -68G H39 H39 H H 0 -3.464 -3.909 -46.197 -68G H40 H40 H H 0 -3.772 3.821 -39.614 -68G H41 H41 H H 0 -4.424 5.252 -39.432 -68G H42 H42 H H 0 -5.441 4.304 -37.385 -68G H43 H43 H H 0 -5.065 2.907 -37.979 -68G H44 H44 H H 0 -6.586 1.055 -40.894 -68G H45 H45 H H 0 -5.781 1.230 -39.551 -68G H46 H46 H H 0 -5.308 1.987 -40.860 -68G H47 H47 H H 0 -8.657 1.638 -41.619 -68G H48 H48 H H 0 -6.341 9.732 -37.742 -68G H49 H49 H H 0 -5.706 9.720 -39.195 -68G H50 H50 H H 0 -4.786 9.471 -37.927 -68G H52 H52 H H 0 -11.117 10.503 -37.739 -68G H53 H53 H H 0 -10.091 10.173 -36.574 -68G H54 H54 H H 0 -11.535 9.516 -36.570 -68G H55 H55 H H 0 -12.201 9.369 -39.670 -68G H56 H56 H H 0 -14.236 9.789 -40.793 -68G H57 H57 H H 0 -15.004 9.512 -42.152 -68G H58 H58 H H 0 -14.129 11.689 -42.170 -68G H59 H59 H H 0 -13.418 10.838 -43.312 -68G H60 H60 H H 0 -12.660 11.120 -41.942 -68G H61 H61 H H 0 -13.942 7.217 -44.980 -68G H62 H62 H H 0 -14.442 8.609 -44.439 -68G H63 H63 H H 0 -15.131 7.274 -43.937 -68G H64 H64 H H 0 -12.466 5.525 -44.531 -68G H65 H65 H H 0 -10.286 0.754 -44.778 -68G H66 H66 H H 0 -9.350 0.584 -43.523 -68G H67 H67 H H 0 -8.818 1.348 -44.803 -68G H68 H68 H H 0 -10.999 2.596 -46.245 -68G H69 H69 H H 0 -11.702 4.010 -46.123 -68G H70 H70 H H 0 -13.314 2.346 -46.512 -68G H71 H71 H H 0 -13.570 3.004 -45.086 -68G H72 H72 H H 0 -12.864 1.582 -45.191 +68G MG MG MG MG 2.00 -10.736 6.430 -40.251 +68G C1 C1 C CH2 0 -1.171 5.676 -37.791 +68G C2 C2 C C1 0 -1.041 6.273 -39.164 +68G C3 C3 C C 0 -0.866 5.669 -40.351 +68G C4 C4 C CH3 0 -0.581 4.200 -40.588 +68G C5 C5 C CH2 0 -0.970 6.499 -41.621 +68G C6 C6 C CH2 0 -2.375 6.986 -42.009 +68G C7 C7 C CH2 0 -3.444 5.924 -42.385 +68G C8 C8 C CH1 0 -3.818 5.825 -43.899 +68G C9 C9 C CH3 0 -4.824 6.925 -44.325 +68G C10 C10 C CH2 0 -4.290 4.409 -44.373 +68G C11 C11 C CH2 0 -3.506 3.804 -45.559 +68G C12 C12 C CH2 0 -4.257 2.787 -46.454 +68G C13 C13 C CH1 0 -3.594 1.381 -46.615 +68G C14 C14 C CH3 0 -2.514 1.376 -47.731 +68G C15 C15 C CH2 0 -4.601 0.198 -46.773 +68G C16 C16 C CH2 0 -4.147 -1.132 -46.143 +68G C17 C17 C CH2 0 -5.048 -2.357 -46.391 +68G C18 C18 C CH1 0 -4.391 -3.742 -46.170 +68G C19 C19 C CH3 0 -5.368 -4.788 -45.600 +68G C20 C20 C CH3 0 -3.684 -4.275 -47.436 +68G O2A O2A O O 0 -2.509 5.124 -37.654 +68G CGA CGA C C 0 -3.427 5.437 -36.701 +68G O1A O1A O O 0 -3.171 6.047 -35.687 +68G CBA CBA C CH2 0 -4.812 5.029 -37.127 +68G CAA CAA C CH2 0 -5.249 5.716 -38.421 +68G C2A C2A C CR5 0 -6.636 5.456 -38.949 +68G C3A C3A C CR5 0 -7.024 4.306 -39.661 +68G CMA CMA C CH3 0 -6.126 3.135 -39.983 +68G C4A C4A C CR5 0 -8.343 4.457 -40.017 +68G CHB CHB C C1 0 -9.111 3.517 -40.738 +68G NA NA N NRD5 -1 -8.821 5.654 -39.575 +68G C1A C1A C CR5 0 -7.785 6.302 -38.907 +68G CHA CHA C CR5 0 -8.035 7.627 -38.320 +68G CBD CBD C CT 0 -7.136 8.583 -37.552 +68G CGD CGD C C 0 -5.998 9.178 -38.373 +68G O1D O1D O O 0 -4.892 9.344 -37.936 +68G O2D O2D O O 0 -6.400 9.469 -39.612 +68G CED CED C CH3 0 -5.418 9.986 -40.548 +68G O O O OC -1 -6.673 7.936 -36.375 +68G CAD CAD C CR5 0 -8.050 9.736 -37.118 +68G OBD OBD O O 0 -7.688 10.652 -36.405 +68G C3D C3D C CR55 0 -9.355 9.493 -37.734 +68G C2D C2D C CR5 0 -10.649 10.022 -37.885 +68G CMD CMD C CH3 0 -11.117 11.322 -37.318 +68G C4D C4D C CR55 0 -9.334 8.270 -38.409 +68G ND ND N NRD5 1 -10.496 8.015 -38.974 +68G C1D C1D C CR5 0 -11.343 9.078 -38.668 +68G CHD CHD C C1 0 -12.666 9.126 -39.111 +68G C4C C4C C CR5 0 -13.362 8.180 -39.888 +68G NC NC N NRD5 -1 -12.789 7.044 -40.386 +68G C3C C3C C CR5 0 -14.692 8.212 -40.262 +68G CAC CAC C CH2 0 -15.686 9.292 -39.915 +68G CBC CBC C CH3 0 -15.683 10.439 -40.917 +68G C2C C2C C CR5 0 -14.931 7.093 -41.013 +68G CMC CMC C CH3 0 -16.252 6.712 -41.634 +68G C1C C1C C CR5 0 -13.753 6.385 -41.085 +68G CHC CHC C C1 0 -13.527 5.161 -41.740 +68G C4B C4B C CR5 0 -12.398 4.324 -41.757 +68G NB NB N NRD5 1 -11.262 4.591 -41.070 +68G C1B C1B C CR5 0 -10.403 3.568 -41.286 +68G C2B C2B C CR5 0 -10.982 2.670 -42.154 +68G CMB CMB C CH3 0 -10.361 1.403 -42.686 +68G C3B C3B C CR5 0 -12.233 3.138 -42.449 +68G CAB CAB C CH2 0 -13.249 2.481 -43.350 +68G CBB CBB C CH3 0 -14.202 1.566 -42.594 +68G H1 H1 H H 0 -1.024 6.370 -37.113 +68G H2 H2 H H 0 -0.506 4.965 -37.661 +68G H3 H3 H H 0 -1.087 7.217 -39.173 +68G H4 H4 H H 0 -0.465 3.736 -39.747 +68G H5 H5 H H 0 0.231 4.105 -41.111 +68G H6 H6 H H 0 -1.319 3.799 -41.071 +68G H7 H7 H H 0 -0.614 5.984 -42.373 +68G H8 H8 H H 0 -0.399 7.286 -41.521 +68G H9 H9 H H 0 -2.264 7.610 -42.761 +68G H10 H10 H H 0 -2.722 7.514 -41.257 +68G H11 H11 H H 0 -4.259 6.119 -41.873 +68G H12 H12 H H 0 -3.123 5.046 -42.084 +68G H13 H13 H H 0 -2.969 6.011 -44.381 +68G H14 H14 H H 0 -5.002 6.858 -45.279 +68G H15 H15 H H 0 -4.454 7.803 -44.131 +68G H16 H16 H H 0 -5.657 6.813 -43.835 +68G H17 H17 H H 0 -5.240 4.460 -44.621 +68G H18 H18 H H 0 -4.227 3.781 -43.620 +68G H19 H19 H H 0 -2.697 3.379 -45.198 +68G H20 H20 H H 0 -3.200 4.536 -46.138 +68G H21 H21 H H 0 -4.360 3.190 -47.344 +68G H22 H22 H H 0 -5.162 2.667 -46.091 +68G H23 H23 H H 0 -3.124 1.205 -45.757 +68G H24 H24 H H 0 -2.090 0.502 -47.777 +68G H25 H25 H H 0 -1.839 2.048 -47.538 +68G H26 H26 H H 0 -2.929 1.576 -48.588 +68G H27 H27 H H 0 -4.772 0.048 -47.729 +68G H28 H28 H H 0 -5.457 0.447 -46.361 +68G H29 H29 H H 0 -4.073 -1.001 -45.172 +68G H30 H30 H H 0 -3.244 -1.339 -46.473 +68G H31 H31 H H 0 -5.386 -2.313 -47.313 +68G H32 H32 H H 0 -5.827 -2.278 -45.797 +68G H33 H33 H H 0 -3.684 -3.625 -45.483 +68G H34 H34 H H 0 -4.899 -5.626 -45.442 +68G H35 H35 H H 0 -6.093 -4.939 -46.231 +68G H36 H36 H H 0 -5.736 -4.465 -44.760 +68G H37 H37 H H 0 -3.020 -3.630 -47.734 +68G H38 H38 H H 0 -4.337 -4.414 -48.143 +68G H39 H39 H H 0 -3.241 -5.118 -47.235 +68G H40 H40 H H 0 -5.451 5.253 -36.412 +68G H41 H41 H H 0 -4.837 4.052 -37.255 +68G H42 H42 H H 0 -4.603 5.482 -39.123 +68G H43 H43 H H 0 -5.135 6.675 -38.297 +68G H44 H44 H H 0 -6.634 2.309 -39.956 +68G H45 H45 H H 0 -5.407 3.069 -39.337 +68G H46 H46 H H 0 -5.749 3.250 -40.870 +68G H47 H47 H H 0 -8.694 2.676 -40.846 +68G H48 H48 H H 0 -5.053 10.819 -40.206 +68G H49 H49 H H 0 -5.843 10.147 -41.405 +68G H50 H50 H H 0 -4.703 9.338 -40.657 +68G H52 H52 H H 0 -11.758 11.730 -37.925 +68G H53 H53 H H 0 -10.358 11.918 -37.202 +68G H54 H54 H H 0 -11.541 11.168 -36.457 +68G H55 H55 H H 0 -13.144 9.903 -38.858 +68G H56 H56 H H 0 -15.478 9.651 -39.022 +68G H57 H57 H H 0 -16.592 8.909 -39.871 +68G H58 H58 H H 0 -16.343 11.106 -40.651 +68G H59 H59 H H 0 -15.906 10.099 -41.803 +68G H60 H60 H H 0 -14.799 10.850 -40.941 +68G H61 H61 H H 0 -16.103 6.205 -42.448 +68G H62 H62 H H 0 -16.759 7.508 -41.857 +68G H63 H63 H H 0 -16.761 6.172 -41.009 +68G H64 H64 H H 0 -14.254 4.846 -42.256 +68G H65 H65 H H 0 -11.051 0.749 -42.885 +68G H66 H66 H H 0 -9.760 1.023 -42.026 +68G H67 H67 H H 0 -9.864 1.600 -43.497 +68G H68 H68 H H 0 -12.788 1.959 -44.045 +68G H69 H69 H H 0 -13.774 3.176 -43.810 +68G H70 H70 H H 0 -14.832 1.163 -43.220 +68G H71 H71 H H 0 -14.691 2.083 -41.928 +68G H72 H72 H H 0 -13.694 0.863 -42.149 loop_ _chem_comp_acedrg.comp_id @@ -310,10 +309,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -68G NA MG SING n 2.13 0.09 2.13 0.09 -68G ND MG SING n 2.13 0.09 2.13 0.09 -68G NC MG SING n 2.13 0.09 2.13 0.09 -68G MG NB SING n 2.13 0.09 2.13 0.09 +68G NA MG SINGLE n 2.09 0.04 2.09 0.04 +68G ND MG SINGLE n 2.09 0.04 2.09 0.04 +68G NC MG SINGLE n 2.09 0.04 2.09 0.04 +68G MG NB SINGLE n 2.09 0.04 2.09 0.04 68G C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 68G C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 68G C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 @@ -463,273 +462,281 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -68G C2 C1 O2A 109.743 3.00 -68G C2 C1 H1 109.744 1.70 -68G C2 C1 H2 109.744 1.70 -68G O2A C1 H1 109.337 1.50 -68G O2A C1 H2 109.337 1.50 -68G H1 C1 H2 108.530 1.50 -68G C1 C2 C3 126.687 1.50 -68G C1 C2 H3 116.859 3.00 -68G C3 C2 H3 116.454 1.50 -68G C2 C3 C4 123.136 3.00 -68G C2 C3 C5 121.464 3.00 -68G C4 C3 C5 115.400 1.50 -68G C3 C4 H4 109.593 1.50 -68G C3 C4 H5 109.593 1.50 -68G C3 C4 H6 109.593 1.50 -68G H4 C4 H5 109.310 2.16 -68G H4 C4 H6 109.310 2.16 -68G H5 C4 H6 109.310 2.16 -68G C3 C5 C6 113.665 2.18 -68G C3 C5 H7 108.787 1.50 -68G C3 C5 H8 108.787 1.50 -68G C6 C5 H7 108.443 1.50 -68G C6 C5 H8 108.443 1.50 -68G H7 C5 H8 107.670 1.50 -68G C5 C6 C7 113.945 2.56 -68G C5 C6 H9 108.455 2.25 -68G C5 C6 H10 108.455 2.25 -68G C7 C6 H9 108.686 1.50 -68G C7 C6 H10 108.686 1.50 -68G H9 C6 H10 107.566 1.82 -68G C6 C7 C8 113.555 1.50 -68G C6 C7 H11 108.411 1.50 -68G C6 C7 H12 108.411 1.50 -68G C8 C7 H11 108.535 1.50 -68G C8 C7 H12 108.535 1.50 -68G H11 C7 H12 107.516 1.50 -68G C7 C8 C9 111.582 1.50 -68G C7 C8 C10 112.181 3.00 -68G C7 C8 H13 106.964 2.50 -68G C9 C8 C10 111.582 1.50 -68G C9 C8 H13 108.047 1.59 -68G C10 C8 H13 106.964 2.50 -68G C8 C9 H14 109.709 1.50 -68G C8 C9 H15 109.709 1.50 -68G C8 C9 H16 109.709 1.50 -68G H14 C9 H15 109.390 1.50 -68G H14 C9 H16 109.390 1.50 -68G H15 C9 H16 109.390 1.50 -68G C8 C10 C11 113.555 1.50 -68G C8 C10 H17 108.535 1.50 -68G C8 C10 H18 108.535 1.50 -68G C11 C10 H17 108.411 1.50 -68G C11 C10 H18 108.411 1.50 -68G H17 C10 H18 107.516 1.50 -68G C10 C11 C12 114.412 3.00 -68G C10 C11 H19 108.686 1.50 -68G C10 C11 H20 108.686 1.50 -68G C12 C11 H19 108.686 1.50 -68G C12 C11 H20 108.686 1.50 -68G H19 C11 H20 107.566 1.82 -68G C11 C12 C13 113.555 1.50 -68G C11 C12 H21 108.411 1.50 -68G C11 C12 H22 108.411 1.50 -68G C13 C12 H21 108.535 1.50 -68G C13 C12 H22 108.535 1.50 -68G H21 C12 H22 107.516 1.50 -68G C12 C13 C14 111.582 1.50 -68G C12 C13 C15 112.181 3.00 -68G C12 C13 H23 106.964 2.50 -68G C14 C13 C15 111.582 1.50 -68G C14 C13 H23 108.047 1.59 -68G C15 C13 H23 106.964 2.50 -68G C13 C14 H24 109.709 1.50 -68G C13 C14 H25 109.709 1.50 -68G C13 C14 H26 109.709 1.50 -68G H24 C14 H25 109.390 1.50 -68G H24 C14 H26 109.390 1.50 -68G H25 C14 H26 109.390 1.50 -68G C13 C15 C16 113.555 1.50 -68G C13 C15 H27 108.535 1.50 -68G C13 C15 H28 108.535 1.50 -68G C16 C15 H27 108.411 1.50 -68G C16 C15 H28 108.411 1.50 -68G H27 C15 H28 107.516 1.50 -68G C15 C16 C17 114.412 3.00 -68G C15 C16 H29 108.686 1.50 -68G C15 C16 H30 108.686 1.50 -68G C17 C16 H29 108.686 1.50 -68G C17 C16 H30 108.686 1.50 -68G H29 C16 H30 107.566 1.82 -68G C16 C17 C18 115.401 1.50 -68G C16 C17 H31 108.411 1.50 -68G C16 C17 H32 108.411 1.50 -68G C18 C17 H31 108.450 1.50 -68G C18 C17 H32 108.450 1.50 -68G H31 C17 H32 107.516 1.50 -68G C17 C18 C19 111.499 3.00 -68G C17 C18 C20 111.499 3.00 -68G C17 C18 H33 107.743 1.50 -68G C19 C18 C20 110.647 1.82 -68G C19 C18 H33 107.962 1.81 -68G C20 C18 H33 107.962 1.81 -68G C18 C19 H34 109.527 1.50 -68G C18 C19 H35 109.527 1.50 -68G C18 C19 H36 109.527 1.50 -68G H34 C19 H35 109.390 1.50 -68G H34 C19 H36 109.390 1.50 -68G H35 C19 H36 109.390 1.50 -68G C18 C20 H37 109.527 1.50 -68G C18 C20 H38 109.527 1.50 -68G C18 C20 H39 109.527 1.50 -68G H37 C20 H38 109.390 1.50 -68G H37 C20 H39 109.390 1.50 -68G H38 C20 H39 109.390 1.50 -68G C1 O2A CGA 116.186 3.00 -68G O2A CGA O1A 123.065 1.56 -68G O2A CGA CBA 111.612 3.00 -68G O1A CGA CBA 125.323 1.50 -68G CGA CBA CAA 113.785 2.65 -68G CGA CBA H40 109.053 1.50 -68G CGA CBA H41 109.053 1.50 -68G CAA CBA H40 108.790 1.50 -68G CAA CBA H41 108.790 1.50 -68G H40 CBA H41 107.505 1.50 -68G CBA CAA C2A 114.394 2.00 -68G CBA CAA H42 108.631 1.50 -68G CBA CAA H43 108.631 1.50 -68G C2A CAA H42 109.035 1.50 -68G C2A CAA H43 109.035 1.50 -68G H42 CAA H43 107.419 2.31 -68G CAA C2A C3A 126.743 3.00 -68G CAA C2A C1A 125.388 3.00 -68G C3A C2A C1A 107.869 3.00 -68G C2A C3A CMA 124.626 2.45 -68G C2A C3A C4A 107.569 3.00 -68G CMA C3A C4A 127.805 1.50 -68G C3A CMA H44 109.572 1.50 -68G C3A CMA H45 109.572 1.50 -68G C3A CMA H46 109.572 1.50 -68G H44 CMA H45 109.322 1.87 -68G H44 CMA H46 109.322 1.87 -68G H45 CMA H46 109.322 1.87 -68G C3A C4A CHB 128.248 3.00 -68G C3A C4A NA 109.259 1.50 -68G CHB C4A NA 122.493 3.00 -68G C4A CHB C1B 124.237 3.00 -68G C4A CHB H47 117.882 3.00 -68G C1B CHB H47 117.882 3.00 -68G C4A NA C1A 106.500 1.50 -68G C2A C1A NA 108.803 1.50 -68G C2A C1A CHA 127.088 3.00 -68G NA C1A CHA 124.109 3.00 -68G C1A CHA CBD 123.255 3.00 -68G C1A CHA C4D 127.812 3.00 -68G CBD CHA C4D 108.933 1.50 -68G CHA CBD CGD 112.645 1.50 -68G CHA CBD O 109.471 3.00 -68G CHA CBD CAD 104.366 1.50 -68G CGD CBD O 110.525 3.00 -68G CGD CBD CAD 108.951 1.62 -68G O CBD CAD 109.471 3.00 -68G CBD CGD O1D 124.143 1.50 -68G CBD CGD O2D 110.752 2.20 -68G O1D CGD O2D 125.105 1.68 -68G CGD O2D CED 116.126 1.50 -68G O2D CED H48 109.385 1.50 -68G O2D CED H49 109.385 1.50 -68G O2D CED H50 109.385 1.50 -68G H48 CED H49 109.526 2.98 -68G H48 CED H50 109.526 2.98 -68G H49 CED H50 109.526 2.98 -68G CBD CAD OBD 123.985 1.50 -68G CBD CAD C3D 106.047 1.50 -68G OBD CAD C3D 129.968 1.50 -68G CAD C3D C2D 143.145 2.44 -68G CAD C3D C4D 108.502 3.00 -68G C2D C3D C4D 108.353 3.00 -68G C3D C2D CMD 125.941 2.54 -68G C3D C2D C1D 107.874 3.00 -68G CMD C2D C1D 126.185 3.00 -68G C2D CMD H52 109.553 1.50 -68G C2D CMD H53 109.553 1.50 -68G C2D CMD H54 109.553 1.50 -68G H52 CMD H53 109.464 1.50 -68G H52 CMD H54 109.464 1.50 -68G H53 CMD H54 109.464 1.50 -68G CHA C4D C3D 112.839 3.00 -68G CHA C4D ND 138.251 3.00 -68G C3D C4D ND 108.910 3.00 -68G C4D ND C1D 105.587 1.50 -68G C2D C1D ND 109.276 1.50 -68G C2D C1D CHD 128.239 3.00 -68G ND C1D CHD 122.485 3.00 -68G C1D CHD C4C 124.237 3.00 -68G C1D CHD H55 117.882 3.00 -68G C4C CHD H55 117.882 3.00 -68G CHD C4C NC 122.751 3.00 -68G CHD C4C C3C 128.506 3.00 -68G NC C4C C3C 108.743 1.50 -68G C4C NC C1C 105.249 3.00 -68G C4C C3C CAC 125.476 3.00 -68G C4C C3C C2C 108.632 3.00 -68G CAC C3C C2C 125.891 1.50 -68G C3C CAC CBC 112.705 1.50 -68G C3C CAC H56 109.068 1.50 -68G C3C CAC H57 109.068 1.50 -68G CBC CAC H56 108.996 1.50 -68G CBC CAC H57 108.996 1.50 -68G H56 CAC H57 107.849 1.50 -68G CAC CBC H58 109.532 1.50 -68G CAC CBC H59 109.532 1.50 -68G CAC CBC H60 109.532 1.50 -68G H58 CBC H59 109.323 2.47 -68G H58 CBC H60 109.323 2.47 -68G H59 CBC H60 109.323 2.47 -68G C3C C2C CMC 124.744 3.00 -68G C3C C2C C1C 108.632 3.00 -68G CMC C2C C1C 126.624 1.50 -68G C2C CMC H61 109.572 1.50 -68G C2C CMC H62 109.572 1.50 -68G C2C CMC H63 109.572 1.50 -68G H61 CMC H62 109.322 1.87 -68G H61 CMC H63 109.322 1.87 -68G H62 CMC H63 109.322 1.87 -68G NC C1C C2C 108.743 1.50 -68G NC C1C CHC 122.751 3.00 -68G C2C C1C CHC 128.506 3.00 -68G C1C CHC C4B 124.237 3.00 -68G C1C CHC H64 117.882 3.00 -68G C4B CHC H64 117.882 3.00 -68G CHC C4B NB 122.751 3.00 -68G CHC C4B C3B 128.506 3.00 -68G NB C4B C3B 108.743 1.50 -68G C4B NB C1B 105.249 3.00 -68G CHB C1B NB 122.751 3.00 -68G CHB C1B C2B 128.506 3.00 -68G NB C1B C2B 108.743 1.50 -68G C1B C2B CMB 126.624 1.50 -68G C1B C2B C3B 108.632 3.00 -68G CMB C2B C3B 124.744 3.00 -68G C2B CMB H65 109.572 1.50 -68G C2B CMB H66 109.572 1.50 -68G C2B CMB H67 109.572 1.50 -68G H65 CMB H66 109.322 1.87 -68G H65 CMB H67 109.322 1.87 -68G H66 CMB H67 109.322 1.87 -68G C4B C3B C2B 108.632 3.00 -68G C4B C3B CAB 125.476 3.00 -68G C2B C3B CAB 125.891 1.50 -68G C3B CAB CBB 112.705 1.50 -68G C3B CAB H68 109.068 1.50 -68G C3B CAB H69 109.068 1.50 -68G CBB CAB H68 108.996 1.50 -68G CBB CAB H69 108.996 1.50 -68G H68 CAB H69 107.849 1.50 -68G CAB CBB H70 109.532 1.50 -68G CAB CBB H71 109.532 1.50 -68G CAB CBB H72 109.532 1.50 -68G H70 CBB H71 109.323 2.47 -68G H70 CBB H72 109.323 2.47 -68G H71 CBB H72 109.323 2.47 -68G NB MG NA 90.0 5.0 -68G NB MG ND 180.0 5.0 -68G NB MG NC 90.0 5.0 -68G NA MG ND 90.0 5.0 -68G NA MG NC 180.0 5.0 -68G ND MG NC 90.0 5.0 +68G MG NA C4A 126.7500 5.0 +68G MG NA C1A 126.7500 5.0 +68G MG ND C4D 127.2065 5.0 +68G MG ND C1D 127.2065 5.0 +68G MG NC C4C 127.3755 5.0 +68G MG NC C1C 127.3755 5.0 +68G MG NB C4B 127.3755 5.0 +68G MG NB C1B 127.3755 5.0 +68G C2 C1 O2A 109.743 3.00 +68G C2 C1 H1 109.744 1.70 +68G C2 C1 H2 109.744 1.70 +68G O2A C1 H1 109.337 1.50 +68G O2A C1 H2 109.337 1.50 +68G H1 C1 H2 108.530 1.50 +68G C1 C2 C3 126.687 1.50 +68G C1 C2 H3 116.859 3.00 +68G C3 C2 H3 116.454 1.50 +68G C2 C3 C4 123.136 3.00 +68G C2 C3 C5 121.464 3.00 +68G C4 C3 C5 115.400 1.50 +68G C3 C4 H4 109.593 1.50 +68G C3 C4 H5 109.593 1.50 +68G C3 C4 H6 109.593 1.50 +68G H4 C4 H5 109.310 2.16 +68G H4 C4 H6 109.310 2.16 +68G H5 C4 H6 109.310 2.16 +68G C3 C5 C6 113.665 2.18 +68G C3 C5 H7 108.787 1.50 +68G C3 C5 H8 108.787 1.50 +68G C6 C5 H7 108.443 1.50 +68G C6 C5 H8 108.443 1.50 +68G H7 C5 H8 107.670 1.50 +68G C5 C6 C7 113.945 2.56 +68G C5 C6 H9 108.455 2.25 +68G C5 C6 H10 108.455 2.25 +68G C7 C6 H9 108.686 1.50 +68G C7 C6 H10 108.686 1.50 +68G H9 C6 H10 107.566 1.82 +68G C6 C7 C8 113.555 1.50 +68G C6 C7 H11 108.411 1.50 +68G C6 C7 H12 108.411 1.50 +68G C8 C7 H11 108.535 1.50 +68G C8 C7 H12 108.535 1.50 +68G H11 C7 H12 107.516 1.50 +68G C7 C8 C9 111.582 1.50 +68G C7 C8 C10 112.181 3.00 +68G C7 C8 H13 106.964 2.50 +68G C9 C8 C10 111.582 1.50 +68G C9 C8 H13 108.047 1.59 +68G C10 C8 H13 106.964 2.50 +68G C8 C9 H14 109.709 1.50 +68G C8 C9 H15 109.709 1.50 +68G C8 C9 H16 109.709 1.50 +68G H14 C9 H15 109.390 1.50 +68G H14 C9 H16 109.390 1.50 +68G H15 C9 H16 109.390 1.50 +68G C8 C10 C11 113.555 1.50 +68G C8 C10 H17 108.535 1.50 +68G C8 C10 H18 108.535 1.50 +68G C11 C10 H17 108.411 1.50 +68G C11 C10 H18 108.411 1.50 +68G H17 C10 H18 107.516 1.50 +68G C10 C11 C12 114.412 3.00 +68G C10 C11 H19 108.686 1.50 +68G C10 C11 H20 108.686 1.50 +68G C12 C11 H19 108.686 1.50 +68G C12 C11 H20 108.686 1.50 +68G H19 C11 H20 107.566 1.82 +68G C11 C12 C13 113.555 1.50 +68G C11 C12 H21 108.411 1.50 +68G C11 C12 H22 108.411 1.50 +68G C13 C12 H21 108.535 1.50 +68G C13 C12 H22 108.535 1.50 +68G H21 C12 H22 107.516 1.50 +68G C12 C13 C14 111.582 1.50 +68G C12 C13 C15 112.181 3.00 +68G C12 C13 H23 106.964 2.50 +68G C14 C13 C15 111.582 1.50 +68G C14 C13 H23 108.047 1.59 +68G C15 C13 H23 106.964 2.50 +68G C13 C14 H24 109.709 1.50 +68G C13 C14 H25 109.709 1.50 +68G C13 C14 H26 109.709 1.50 +68G H24 C14 H25 109.390 1.50 +68G H24 C14 H26 109.390 1.50 +68G H25 C14 H26 109.390 1.50 +68G C13 C15 C16 113.555 1.50 +68G C13 C15 H27 108.535 1.50 +68G C13 C15 H28 108.535 1.50 +68G C16 C15 H27 108.411 1.50 +68G C16 C15 H28 108.411 1.50 +68G H27 C15 H28 107.516 1.50 +68G C15 C16 C17 114.412 3.00 +68G C15 C16 H29 108.686 1.50 +68G C15 C16 H30 108.686 1.50 +68G C17 C16 H29 108.686 1.50 +68G C17 C16 H30 108.686 1.50 +68G H29 C16 H30 107.566 1.82 +68G C16 C17 C18 115.401 1.50 +68G C16 C17 H31 108.411 1.50 +68G C16 C17 H32 108.411 1.50 +68G C18 C17 H31 108.450 1.50 +68G C18 C17 H32 108.450 1.50 +68G H31 C17 H32 107.516 1.50 +68G C17 C18 C19 111.499 3.00 +68G C17 C18 C20 111.499 3.00 +68G C17 C18 H33 107.743 1.50 +68G C19 C18 C20 110.647 1.82 +68G C19 C18 H33 107.962 1.81 +68G C20 C18 H33 107.962 1.81 +68G C18 C19 H34 109.527 1.50 +68G C18 C19 H35 109.527 1.50 +68G C18 C19 H36 109.527 1.50 +68G H34 C19 H35 109.390 1.50 +68G H34 C19 H36 109.390 1.50 +68G H35 C19 H36 109.390 1.50 +68G C18 C20 H37 109.527 1.50 +68G C18 C20 H38 109.527 1.50 +68G C18 C20 H39 109.527 1.50 +68G H37 C20 H38 109.390 1.50 +68G H37 C20 H39 109.390 1.50 +68G H38 C20 H39 109.390 1.50 +68G C1 O2A CGA 116.186 3.00 +68G O2A CGA O1A 123.065 1.56 +68G O2A CGA CBA 111.612 3.00 +68G O1A CGA CBA 125.323 1.50 +68G CGA CBA CAA 113.785 2.65 +68G CGA CBA H40 109.053 1.50 +68G CGA CBA H41 109.053 1.50 +68G CAA CBA H40 108.790 1.50 +68G CAA CBA H41 108.790 1.50 +68G H40 CBA H41 107.505 1.50 +68G CBA CAA C2A 114.394 2.00 +68G CBA CAA H42 108.631 1.50 +68G CBA CAA H43 108.631 1.50 +68G C2A CAA H42 109.035 1.50 +68G C2A CAA H43 109.035 1.50 +68G H42 CAA H43 107.419 2.31 +68G CAA C2A C3A 126.743 3.00 +68G CAA C2A C1A 125.388 3.00 +68G C3A C2A C1A 107.869 3.00 +68G C2A C3A CMA 124.626 2.45 +68G C2A C3A C4A 107.569 3.00 +68G CMA C3A C4A 127.805 1.50 +68G C3A CMA H44 109.572 1.50 +68G C3A CMA H45 109.572 1.50 +68G C3A CMA H46 109.572 1.50 +68G H44 CMA H45 109.322 1.87 +68G H44 CMA H46 109.322 1.87 +68G H45 CMA H46 109.322 1.87 +68G C3A C4A CHB 128.248 3.00 +68G C3A C4A NA 109.259 1.50 +68G CHB C4A NA 122.493 3.00 +68G C4A CHB C1B 124.237 3.00 +68G C4A CHB H47 117.882 3.00 +68G C1B CHB H47 117.882 3.00 +68G C4A NA C1A 106.500 1.50 +68G C2A C1A NA 108.803 1.50 +68G C2A C1A CHA 127.088 3.00 +68G NA C1A CHA 124.109 3.00 +68G C1A CHA CBD 123.255 3.00 +68G C1A CHA C4D 127.812 3.00 +68G CBD CHA C4D 108.933 1.50 +68G CHA CBD CGD 112.645 1.50 +68G CHA CBD O 109.471 3.00 +68G CHA CBD CAD 104.366 1.50 +68G CGD CBD O 110.525 3.00 +68G CGD CBD CAD 108.951 1.62 +68G O CBD CAD 109.471 3.00 +68G CBD CGD O1D 124.143 1.50 +68G CBD CGD O2D 110.752 2.20 +68G O1D CGD O2D 125.105 1.68 +68G CGD O2D CED 116.126 1.50 +68G O2D CED H48 109.385 1.50 +68G O2D CED H49 109.385 1.50 +68G O2D CED H50 109.385 1.50 +68G H48 CED H49 109.526 2.98 +68G H48 CED H50 109.526 2.98 +68G H49 CED H50 109.526 2.98 +68G CBD CAD OBD 123.985 1.50 +68G CBD CAD C3D 106.047 1.50 +68G OBD CAD C3D 129.968 1.50 +68G CAD C3D C2D 143.145 2.44 +68G CAD C3D C4D 108.502 3.00 +68G C2D C3D C4D 108.353 3.00 +68G C3D C2D CMD 125.941 2.54 +68G C3D C2D C1D 107.874 3.00 +68G CMD C2D C1D 126.185 3.00 +68G C2D CMD H52 109.553 1.50 +68G C2D CMD H53 109.553 1.50 +68G C2D CMD H54 109.553 1.50 +68G H52 CMD H53 109.464 1.50 +68G H52 CMD H54 109.464 1.50 +68G H53 CMD H54 109.464 1.50 +68G CHA C4D C3D 112.839 3.00 +68G CHA C4D ND 138.251 3.00 +68G C3D C4D ND 108.910 3.00 +68G C4D ND C1D 105.587 1.50 +68G C2D C1D ND 109.276 1.50 +68G C2D C1D CHD 128.239 3.00 +68G ND C1D CHD 122.485 3.00 +68G C1D CHD C4C 124.237 3.00 +68G C1D CHD H55 117.882 3.00 +68G C4C CHD H55 117.882 3.00 +68G CHD C4C NC 122.751 3.00 +68G CHD C4C C3C 128.506 3.00 +68G NC C4C C3C 108.743 1.50 +68G C4C NC C1C 105.249 3.00 +68G C4C C3C CAC 125.476 3.00 +68G C4C C3C C2C 108.632 3.00 +68G CAC C3C C2C 125.891 1.50 +68G C3C CAC CBC 112.705 1.50 +68G C3C CAC H56 109.068 1.50 +68G C3C CAC H57 109.068 1.50 +68G CBC CAC H56 108.996 1.50 +68G CBC CAC H57 108.996 1.50 +68G H56 CAC H57 107.849 1.50 +68G CAC CBC H58 109.532 1.50 +68G CAC CBC H59 109.532 1.50 +68G CAC CBC H60 109.532 1.50 +68G H58 CBC H59 109.323 2.47 +68G H58 CBC H60 109.323 2.47 +68G H59 CBC H60 109.323 2.47 +68G C3C C2C CMC 124.744 3.00 +68G C3C C2C C1C 108.632 3.00 +68G CMC C2C C1C 126.624 1.50 +68G C2C CMC H61 109.572 1.50 +68G C2C CMC H62 109.572 1.50 +68G C2C CMC H63 109.572 1.50 +68G H61 CMC H62 109.322 1.87 +68G H61 CMC H63 109.322 1.87 +68G H62 CMC H63 109.322 1.87 +68G NC C1C C2C 108.743 1.50 +68G NC C1C CHC 122.751 3.00 +68G C2C C1C CHC 128.506 3.00 +68G C1C CHC C4B 124.237 3.00 +68G C1C CHC H64 117.882 3.00 +68G C4B CHC H64 117.882 3.00 +68G CHC C4B NB 122.751 3.00 +68G CHC C4B C3B 128.506 3.00 +68G NB C4B C3B 108.743 1.50 +68G C4B NB C1B 105.249 3.00 +68G CHB C1B NB 122.751 3.00 +68G CHB C1B C2B 128.506 3.00 +68G NB C1B C2B 108.743 1.50 +68G C1B C2B CMB 126.624 1.50 +68G C1B C2B C3B 108.632 3.00 +68G CMB C2B C3B 124.744 3.00 +68G C2B CMB H65 109.572 1.50 +68G C2B CMB H66 109.572 1.50 +68G C2B CMB H67 109.572 1.50 +68G H65 CMB H66 109.322 1.87 +68G H65 CMB H67 109.322 1.87 +68G H66 CMB H67 109.322 1.87 +68G C4B C3B C2B 108.632 3.00 +68G C4B C3B CAB 125.476 3.00 +68G C2B C3B CAB 125.891 1.50 +68G C3B CAB CBB 112.705 1.50 +68G C3B CAB H68 109.068 1.50 +68G C3B CAB H69 109.068 1.50 +68G CBB CAB H68 108.996 1.50 +68G CBB CAB H69 108.996 1.50 +68G H68 CAB H69 107.849 1.50 +68G CAB CBB H70 109.532 1.50 +68G CAB CBB H71 109.532 1.50 +68G CAB CBB H72 109.532 1.50 +68G H70 CBB H71 109.323 2.47 +68G H70 CBB H72 109.323 2.47 +68G H71 CBB H72 109.323 2.47 +68G NB MG NA 87.68 4.56 +68G NB MG ND 156.75 5.59 +68G NB MG NC 87.68 4.56 +68G NA MG ND 87.68 4.56 +68G NA MG NC 156.75 5.59 +68G ND MG NC 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -741,94 +748,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -68G sp2_sp3_14 C3 C2 C1 O2A 120.000 20.0 6 -68G sp3_sp3_1 C2 C1 O2A CGA 180.000 20.0 3 -68G sp3_sp3_58 C10 C11 C12 C13 180.000 10.0 3 -68G sp3_sp3_67 C11 C12 C13 C14 180.000 10.0 3 -68G sp3_sp3_76 C12 C13 C14 H24 180.000 10.0 3 -68G sp3_sp3_85 C12 C13 C15 C16 180.000 10.0 3 -68G sp3_sp3_94 C13 C15 C16 C17 180.000 10.0 3 -68G sp3_sp3_103 C15 C16 C17 C18 180.000 10.0 3 -68G sp3_sp3_113 C16 C17 C18 C19 -60.000 10.0 3 -68G sp3_sp3_121 C17 C18 C19 H34 180.000 10.0 3 -68G sp3_sp3_133 C17 C18 C20 H37 60.000 10.0 3 -68G sp2_sp2_57 C1 C2 C3 C5 180.000 5.0 2 -68G sp2_sp2_60 H3 C2 C3 C4 180.000 5.0 2 -68G sp2_sp2_61 O1A CGA O2A C1 180.000 5.0 2 -68G sp2_sp3_32 O2A CGA CBA CAA 120.000 20.0 6 -68G sp3_sp3_139 C2A CAA CBA CGA 180.000 10.0 3 -68G sp2_sp3_38 C3A C2A CAA CBA -90.000 20.0 6 -68G const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 -68G const_sp2_sp2_4 CAA C2A C3A CMA 0.000 0.0 1 -68G const_63 NA C1A C2A C3A 0.000 0.0 1 -68G const_66 CHA C1A C2A CAA 0.000 0.0 1 -68G sp2_sp3_43 C2A C3A CMA H44 150.000 20.0 6 -68G const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 -68G const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 -68G sp2_sp2_67 C3A C4A CHB C1B 180.000 5.0 2 -68G sp2_sp2_70 NA C4A CHB H47 180.000 5.0 2 -68G const_sp2_sp2_9 C3A C4A NA C1A 0.000 0.0 1 -68G sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 -68G sp2_sp2_74 NB C1B CHB H47 180.000 5.0 2 -68G sp2_sp3_19 C2 C3 C4 H4 0.000 20.0 6 -68G sp2_sp3_26 C2 C3 C5 C6 120.000 20.0 6 -68G const_11 C2A C1A NA C4A 0.000 0.0 1 -68G sp2_sp2_75 C2A C1A CHA CBD 180.000 5.0 2 -68G sp2_sp2_78 NA C1A CHA C4D 180.000 5.0 2 -68G sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 -68G sp2_sp2_79 C3D C4D CHA CBD 0.000 5.0 1 -68G sp2_sp2_82 ND C4D CHA C1A 0.000 5.0 1 -68G sp2_sp3_50 O1D CGD CBD O 120.000 20.0 6 -68G sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 -68G sp2_sp2_83 CBD CGD O2D CED 180.000 5.0 2 -68G sp3_sp3_149 H48 CED O2D CGD -60.000 20.0 3 -68G sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 -68G sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 -68G const_37 C1D C2D C3D C4D 0.000 0.0 1 -68G const_40 CMD C2D C3D CAD 0.000 0.0 1 -68G const_53 CAD C3D C4D CHA 0.000 0.0 1 -68G const_56 C2D C3D C4D ND 0.000 0.0 1 -68G sp2_sp3_55 C3D C2D CMD H52 150.000 20.0 6 -68G const_41 ND C1D C2D C3D 0.000 0.0 1 -68G const_44 CHD C1D C2D CMD 0.000 0.0 1 -68G const_47 C3D C4D ND C1D 0.000 0.0 1 -68G const_45 C2D C1D ND C4D 0.000 0.0 1 -68G sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -68G sp2_sp2_88 ND C1D CHD H55 180.000 5.0 2 -68G sp2_sp2_89 C3C C4C CHD C1D 180.000 5.0 2 -68G sp2_sp2_92 NC C4C CHD H55 180.000 5.0 2 -68G const_25 C3C C4C NC C1C 0.000 0.0 1 -68G const_93 C2C C3C C4C NC 0.000 0.0 1 -68G const_96 CAC C3C C4C CHD 0.000 0.0 1 -68G const_27 C2C C1C NC C4C 0.000 0.0 1 -68G sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 -68G sp2_sp3_62 C4C C3C CAC CBC -90.000 20.0 6 -68G const_33 C1C C2C C3C C4C 0.000 0.0 1 -68G const_36 CMC C2C C3C CAC 0.000 0.0 1 -68G sp3_sp3_152 C3C CAC CBC H58 180.000 10.0 3 -68G sp2_sp3_67 C3C C2C CMC H61 150.000 20.0 6 -68G const_29 NC C1C C2C C3C 0.000 0.0 1 -68G const_32 CHC C1C C2C CMC 0.000 0.0 1 -68G sp2_sp2_97 C2C C1C CHC C4B 180.000 5.0 2 -68G sp2_sp2_100 NC C1C CHC H64 180.000 5.0 2 -68G sp2_sp2_101 C3B C4B CHC C1C 180.000 5.0 2 -68G sp2_sp2_104 NB C4B CHC H64 180.000 5.0 2 -68G const_13 C3B C4B NB C1B 0.000 0.0 1 -68G const_105 C2B C3B C4B NB 0.000 0.0 1 -68G const_108 CAB C3B C4B CHC 0.000 0.0 1 -68G const_15 C2B C1B NB C4B 0.000 0.0 1 -68G const_17 NB C1B C2B C3B 0.000 0.0 1 -68G const_20 CHB C1B C2B CMB 0.000 0.0 1 -68G sp3_sp3_13 C5 C6 C7 C8 180.000 10.0 3 -68G sp2_sp3_73 C1B C2B CMB H65 150.000 20.0 6 -68G const_21 C1B C2B C3B C4B 0.000 0.0 1 -68G const_24 CMB C2B C3B CAB 0.000 0.0 1 -68G sp2_sp3_80 C4B C3B CAB CBB -90.000 20.0 6 -68G sp3_sp3_161 C3B CAB CBB H70 180.000 10.0 3 -68G sp3_sp3_22 C6 C7 C8 C9 180.000 10.0 3 -68G sp3_sp3_31 C7 C8 C9 H14 180.000 10.0 3 -68G sp3_sp3_40 C11 C10 C8 C7 180.000 10.0 3 -68G sp3_sp3_49 C8 C10 C11 C12 180.000 10.0 3 +68G sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +68G sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +68G sp3_sp3_1 C10 C11 C12 C13 180.000 10.0 3 +68G sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +68G sp3_sp3_3 C12 C13 C14 H24 180.000 10.0 3 +68G sp3_sp3_4 C12 C13 C15 C16 180.000 10.0 3 +68G sp3_sp3_5 C13 C15 C16 C17 180.000 10.0 3 +68G sp3_sp3_6 C15 C16 C17 C18 180.000 10.0 3 +68G sp3_sp3_7 C16 C17 C18 C19 -60.000 10.0 3 +68G sp3_sp3_8 C17 C18 C19 H34 180.000 10.0 3 +68G sp3_sp3_9 C17 C18 C20 H37 60.000 10.0 3 +68G sp2_sp2_1 C1 C2 C3 C4 0.000 5.0 2 +68G sp2_sp2_2 O1A CGA O2A C1 180.000 5.0 2 +68G sp2_sp3_3 O2A CGA CBA CAA 120.000 20.0 6 +68G sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +68G sp2_sp3_4 C3A C2A CAA CBA -90.000 20.0 6 +68G const_0 CAA C2A C3A CMA 0.000 0.0 1 +68G const_1 NA C1A C2A CAA 180.000 0.0 1 +68G sp2_sp3_5 C2A C3A CMA H44 150.000 20.0 6 +68G const_2 CMA C3A C4A CHB 0.000 0.0 1 +68G sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +68G const_3 CHB C4A NA C1A 180.000 0.0 1 +68G sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +68G sp2_sp3_6 C2 C3 C4 H4 0.000 20.0 6 +68G sp2_sp3_7 C2 C3 C5 C6 120.000 20.0 6 +68G const_4 C2A C1A NA C4A 0.000 0.0 1 +68G sp2_sp2_5 C2A C1A CHA CBD 180.000 5.0 2 +68G sp2_sp3_8 C1A CHA CBD CGD -60.000 20.0 6 +68G sp2_sp2_6 C3D C4D CHA C1A 180.000 5.0 1 +68G sp2_sp3_9 O1D CGD CBD O 120.000 20.0 6 +68G sp2_sp3_10 OBD CAD CBD CGD -60.000 20.0 6 +68G sp2_sp2_7 O1D CGD O2D CED 0.000 5.0 2 +68G sp2_sp3_11 H48 CED O2D CGD -60.000 20.0 3 +68G sp2_sp2_8 C2D C3D CAD OBD 0.000 5.0 1 +68G const_5 CMD C2D C3D CAD 0.000 0.0 1 +68G const_6 CAD C3D C4D CHA 0.000 0.0 1 +68G sp2_sp3_12 C3D C2D CMD H52 150.000 20.0 6 +68G const_7 CHD C1D C2D CMD 0.000 0.0 1 +68G const_8 CHA C4D ND C1D 180.000 0.0 1 +68G const_9 CHD C1D ND C4D 180.000 0.0 1 +68G sp2_sp2_9 C2D C1D CHD C4C 180.000 5.0 2 +68G sp2_sp2_10 NC C4C CHD C1D 0.000 5.0 2 +68G const_10 CHD C4C NC C1C 180.000 0.0 1 +68G const_11 CAC C3C C4C CHD 0.000 0.0 1 +68G const_12 CHC C1C NC C4C 180.000 0.0 1 +68G sp3_sp3_11 C3 C5 C6 C7 180.000 10.0 3 +68G sp2_sp3_13 C4C C3C CAC CBC -90.000 20.0 6 +68G const_13 CMC C2C C3C CAC 0.000 0.0 1 +68G sp3_sp3_12 C3C CAC CBC H58 180.000 10.0 3 +68G sp2_sp3_14 C3C C2C CMC H61 150.000 20.0 6 +68G const_14 CHC C1C C2C CMC 0.000 0.0 1 +68G sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +68G sp2_sp2_12 NB C4B CHC C1C 0.000 5.0 2 +68G const_15 CHC C4B NB C1B 180.000 0.0 1 +68G const_16 CAB C3B C4B CHC 0.000 0.0 1 +68G const_17 CHB C1B NB C4B 180.000 0.0 1 +68G const_18 CHB C1B C2B CMB 0.000 0.0 1 +68G sp3_sp3_13 C5 C6 C7 C8 180.000 10.0 3 +68G sp2_sp3_15 C1B C2B CMB H65 150.000 20.0 6 +68G const_19 CMB C2B C3B CAB 0.000 0.0 1 +68G sp2_sp3_16 C4B C3B CAB CBB -90.000 20.0 6 +68G sp3_sp3_14 C3B CAB CBB H70 180.000 10.0 3 +68G sp3_sp3_15 C6 C7 C8 C9 180.000 10.0 3 +68G sp3_sp3_16 C7 C8 C9 H14 180.000 10.0 3 +68G sp3_sp3_17 C11 C10 C8 C7 180.000 10.0 3 +68G sp3_sp3_18 C8 C10 C11 C12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -840,14 +825,30 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 68G chir_1 C8 C7 C10 C9 negative 68G chir_2 C13 C12 C15 C14 negative -68G chir_3 CBD O CGD CAD positive -68G chir_4 C18 C17 C19 C20 both +68G chir_3 C18 C17 C19 C20 both +68G chir_4 CBD O CGD CAD positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +68G plan-14 MG 0.060 +68G plan-14 NA 0.060 +68G plan-14 C4A 0.060 +68G plan-14 C1A 0.060 +68G plan-15 MG 0.060 +68G plan-15 ND 0.060 +68G plan-15 C4D 0.060 +68G plan-15 C1D 0.060 +68G plan-16 MG 0.060 +68G plan-16 NC 0.060 +68G plan-16 C4C 0.060 +68G plan-16 C1C 0.060 +68G plan-17 MG 0.060 +68G plan-17 NB 0.060 +68G plan-17 C4B 0.060 +68G plan-17 C1B 0.060 68G plan-1 C1A 0.020 68G plan-1 C2A 0.020 68G plan-1 C3A 0.020 @@ -957,14 +958,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -68G acedrg 289 "dictionary generator" -68G acedrg_database 12 "data source" -68G rdkit 2019.09.1 "Chemoinformatics tool" -68G servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -68G servalcat 0.4.62 'optimization tool' +68G acedrg 311 'dictionary generator' +68G 'acedrg_database' 12 'data source' +68G rdkit 2019.09.1 'Chemoinformatics tool' +68G servalcat 0.4.93 'optimization tool' +68G metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6B6.cif b/6/6B6.cif new file mode 100644 index 0000000000..9da55d8453 --- /dev/null +++ b/6/6B6.cif @@ -0,0 +1,92 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6B6 6B6 "platinum(4+) tetrahydroxide" NON-POLYMER 8 4 . + +data_comp_6B6 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6B6 PT1 PT1 PT PT 4.00 -0.014 0.016 0.018 +6B6 O2 O2 O O -1 -0.831 0.050 -1.862 +6B6 O3 O3 O O -1 -0.628 1.672 1.060 +6B6 O1 O1 O O -1 -0.629 -1.675 1.000 +6B6 O4 O4 O O -1 2.031 0.018 -0.125 +6B6 H4 H4 H H 0 -1.628 0.386 -1.824 +6B6 H1 H1 H H 0 -1.493 1.712 1.054 +6B6 H3 H3 H H 0 -1.494 -1.696 1.026 +6B6 H2 H2 H H 0 2.263 -0.094 -0.952 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6B6 O2 O(H) +6B6 O3 O(H) +6B6 O1 O(H) +6B6 O4 O(H) +6B6 H4 H(O) +6B6 H1 H(O) +6B6 H3 H(O) +6B6 H2 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6B6 O3 PT1 SINGLE n 2.05 0.06 2.05 0.06 +6B6 PT1 O2 SINGLE n 2.05 0.06 2.05 0.06 +6B6 PT1 O1 SINGLE n 2.05 0.06 2.05 0.06 +6B6 PT1 O4 SINGLE n 2.05 0.06 2.05 0.06 +6B6 O2 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +6B6 O3 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +6B6 O1 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +6B6 O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6B6 PT1 O3 H1 109.47 5.0 +6B6 PT1 O2 H4 109.47 5.0 +6B6 PT1 O1 H3 109.47 5.0 +6B6 PT1 O4 H2 109.47 5.0 +6B6 O3 PT1 O2 109.47 5.0 +6B6 O3 PT1 O1 109.47 5.0 +6B6 O3 PT1 O4 109.47 5.0 +6B6 O2 PT1 O1 109.47 5.0 +6B6 O2 PT1 O4 109.47 5.0 +6B6 O1 PT1 O4 109.47 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6B6 acedrg 311 'dictionary generator' +6B6 'acedrg_database' 12 'data source' +6B6 rdkit 2019.09.1 'Chemoinformatics tool' +6B6 servalcat 0.4.93 'optimization tool' +6B6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6BP.cif b/6/6BP.cif index 9dfae7ac79..df5e05f4b6 100644 --- a/6/6BP.cif +++ b/6/6BP.cif @@ -13,19 +13,20 @@ data_comp_6BP loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6BP PT PT PT 0.00 5.873 3.751 29.844 -6BP BR1 BR BR -1.00 7.107 1.523 28.836 -6BP BR2 BR BR -1.00 4.497 5.889 28.822 -6BP BR3 BR BR -1.00 3.897 2.439 31.218 -6BP BR4 BR BR -1.00 7.604 5.050 28.164 -6BP BR5 BR BR -1.00 4.373 2.953 27.695 -6BP BR6 BR BR -1.00 7.298 4.960 31.848 +6BP PT PT PT PT 0.00 5.832 3.734 29.817 +6BP BR1 BR1 BR BR -1 6.992 1.528 29.781 +6BP BR2 BR2 BR BR -1 4.686 5.917 29.852 +6BP BR3 BR3 BR BR -1 4.090 2.807 31.106 +6BP BR4 BR4 BR BR -1 7.640 4.697 28.479 +6BP BR5 BR5 BR BR -1 4.590 3.118 27.692 +6BP BR6 BR6 BR BR -1 6.968 4.297 31.758 loop_ _chem_comp_bond.comp_id @@ -36,19 +37,43 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6BP PT BR1 SING 2.740 0.04 2.740 0.04 -6BP PT BR2 SING 2.740 0.04 2.740 0.04 -6BP PT BR3 SING 2.740 0.04 2.740 0.04 -6BP PT BR4 SING 2.740 0.04 2.740 0.04 -6BP PT BR5 SING 2.740 0.04 2.740 0.04 -6BP PT BR6 SING 2.740 0.04 2.740 0.04 +6BP PT BR1 SING 2.47 0.05 2.47 0.05 +6BP PT BR2 SING 2.47 0.05 2.47 0.05 +6BP PT BR3 SING 2.47 0.05 2.47 0.05 +6BP PT BR4 SING 2.47 0.05 2.47 0.05 +6BP PT BR5 SING 2.47 0.05 2.47 0.05 +6BP PT BR6 SING 2.47 0.05 2.47 0.05 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6BP acedrg 302 "dictionary generator" -6BP acedrg_database 12 "data source" -6BP rdkit 2019.09.1 "Chemoinformatics tool" -6BP servalcat 0.4.92 'optimization tool' +6BP acedrg 311 'dictionary generator' +6BP 'acedrg_database' 12 'data source' +6BP rdkit 2019.09.1 'Chemoinformatics tool' +6BP metalCoord 0.1.63 'metal coordination analysis' +6BP servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6BP BR1 PT BR2 179.98 0.01 +6BP BR1 PT BR3 90.0 0.71 +6BP BR1 PT BR4 90.0 0.71 +6BP BR1 PT BR5 90.0 0.71 +6BP BR1 PT BR6 90.0 0.71 +6BP BR2 PT BR3 90.0 0.71 +6BP BR2 PT BR4 90.0 0.71 +6BP BR2 PT BR5 90.0 0.71 +6BP BR2 PT BR6 90.0 0.71 +6BP BR3 PT BR4 179.98 0.01 +6BP BR3 PT BR5 90.0 0.71 +6BP BR3 PT BR6 90.0 0.71 +6BP BR4 PT BR5 90.0 0.71 +6BP BR4 PT BR6 90.0 0.71 +6BP BR5 PT BR6 179.98 0.01 diff --git a/6/6BR.cif b/6/6BR.cif index ce4598ed12..db8c4f81df 100644 --- a/6/6BR.cif +++ b/6/6BR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 6BR 6BR threoninevanadate peptide 20 12 . data_comp_6BR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,27 +20,27 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6BR V V V V 9.00 15.525 2.816 38.035 -6BR N N N NT3 1 14.445 -0.797 37.133 -6BR CA CA C CH1 0 15.186 -0.511 35.869 -6BR CB CB C CH1 0 15.790 0.924 35.845 -6BR OG1 OG1 O OC -1 14.876 1.849 36.388 -6BR O1 O1 O O -2 15.851 3.936 39.660 -6BR O2 O2 O O -2 15.670 1.464 38.955 -6BR O3 O3 O O -2 14.068 3.568 37.987 -6BR O4 O4 O O -2 16.797 3.543 37.294 -6BR CG2 CG2 C CH3 0 16.288 1.435 34.539 -6BR C C C C 0 16.272 -1.584 35.679 -6BR O O O O 0 16.346 -2.121 34.551 -6BR OXT OXT O OC -1 17.006 -1.846 36.661 -6BR H H H H 0 13.788 -0.189 37.251 -6BR H2 H2 H H 0 15.010 -0.774 37.835 -6BR H3 H3 H H 0 14.072 -1.617 37.086 -6BR HA HA H H 0 14.543 -0.575 35.117 -6BR H5 H5 H H 0 16.570 0.938 36.433 -6BR H10 H10 H H 0 16.632 2.336 34.655 -6BR H11 H11 H H 0 15.559 1.448 33.895 -6BR H12 H12 H H 0 16.999 0.858 34.212 +6BR V V V V 9.00 15.897 2.699 38.158 +6BR N N N NT3 1 14.662 -0.753 37.249 +6BR CA CA C CH1 0 15.336 -0.506 35.941 +6BR CB CB C CH1 0 16.075 0.864 35.911 +6BR OG1 OG1 O OC -1 15.243 1.870 36.440 +6BR O1 O1 O O -1 16.251 3.719 39.842 +6BR O2 O2 O O -1 15.834 1.308 39.029 +6BR O3 O3 O O -1 14.540 3.615 38.060 +6BR O4 O4 O O -1 17.285 3.299 37.517 +6BR CG2 CG2 C CH3 0 16.635 1.321 34.610 +6BR C C C C 0 16.280 -1.683 35.646 +6BR O O O O 0 16.199 -2.205 34.511 +6BR OXT OXT O OC -1 17.065 -2.039 36.557 +6BR H H H H 0 14.084 -0.084 37.432 +6BR H2 H2 H H 0 15.276 -0.811 37.908 +6BR H3 H3 H H 0 14.200 -1.527 37.211 +6BR HA HA H H 0 14.637 -0.477 35.238 +6BR H5 H5 H H 0 16.846 0.809 36.509 +6BR H10 H10 H H 0 17.047 2.194 34.725 +6BR H11 H11 H H 0 15.922 1.384 33.952 +6BR H12 H12 H H 0 17.305 0.687 34.302 loop_ _chem_comp_acedrg.comp_id @@ -78,11 +77,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6BR OG1 V SING n 2.0 0.04 2.0 0.04 -6BR O4 V SING n 1.64 0.03 1.64 0.03 -6BR O3 V SING n 1.64 0.03 1.64 0.03 -6BR V O2 SING n 1.64 0.03 1.64 0.03 -6BR V O1 DOUB n 2.0 0.04 2.0 0.04 +6BR OG1 V SINGLE n 2.0 0.04 2.0 0.04 +6BR O4 V SINGLE n 1.64 0.03 1.64 0.03 +6BR O3 V SINGLE n 1.64 0.03 1.64 0.03 +6BR V O2 SINGLE n 1.64 0.03 1.64 0.03 +6BR V O1 SINGLE n 2.0 0.04 2.0 0.04 6BR C O DOUBLE n 1.251 0.0183 1.251 0.0183 6BR CB CG2 SINGLE n 1.478 0.0200 1.478 0.0200 6BR CA C SINGLE n 1.533 0.0111 1.533 0.0111 @@ -134,16 +133,16 @@ _chem_comp_angle.value_angle_esd 6BR O C CA 117.098 1.50 6BR O C OXT 125.804 1.50 6BR CA C OXT 117.098 1.50 -6BR OG1 V O2 90.478 6.018 -6BR OG1 V O1 165.064 6.072 -6BR OG1 V O3 90.478 6.018 -6BR OG1 V O4 90.478 6.018 -6BR O2 V O1 90.478 6.018 -6BR O2 V O3 119.941 9.227 -6BR O2 V O4 119.941 9.227 -6BR O1 V O3 90.478 6.018 -6BR O1 V O4 90.478 6.018 -6BR O3 V O4 119.941 9.227 +6BR OG1 V O2 90.48 6.02 +6BR OG1 V O1 165.06 6.07 +6BR OG1 V O3 90.48 6.02 +6BR OG1 V O4 90.48 6.02 +6BR O2 V O1 90.48 6.02 +6BR O2 V O3 119.94 9.23 +6BR O2 V O4 119.94 9.23 +6BR O1 V O3 90.48 6.02 +6BR O1 V O4 90.48 6.02 +6BR O3 V O4 119.94 9.23 loop_ _chem_comp_tor.comp_id @@ -155,10 +154,10 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6BR chi1 N CA CB CG2 -60.000 10.0 3 -6BR sp3_sp3_19 C CA N H 180.000 10.0 3 -6BR sp3_sp3_1 CA CB CG2 H10 180.000 10.0 3 -6BR sp2_sp3_1 O C CA CB 0.000 20.0 6 +6BR chi1 N CA CB CG2 -60.000 10.0 3 +6BR sp3_sp3_1 C CA N H 180.000 10.0 3 +6BR sp3_sp3_2 CA CB CG2 H10 180.000 10.0 3 +6BR sp2_sp3_1 O C CA CB 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -186,14 +185,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6BR acedrg 289 "dictionary generator" -6BR acedrg_database 12 "data source" -6BR rdkit 2019.09.1 "Chemoinformatics tool" -6BR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6BR servalcat 0.4.62 'optimization tool' +6BR acedrg 311 'dictionary generator' +6BR 'acedrg_database' 12 'data source' +6BR rdkit 2019.09.1 'Chemoinformatics tool' +6BR servalcat 0.4.93 'optimization tool' +6BR metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6CO.cif b/6/6CO.cif index 936dc869e7..6e0d35e7cd 100644 --- a/6/6CO.cif +++ b/6/6CO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 6CO 6CO . NON-POLYMER 83 48 . data_comp_6CO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,101 +20,101 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6CO FE FE FE FE 3.00 -1.116 -2.835 -15.635 -6CO C4 C4 C CR16 0 -1.121 -0.826 -19.818 -6CO C5 C5 C CR16 0 -1.252 -0.053 -18.675 -6CO C6 C6 C CR16 0 -1.350 -0.660 -17.421 -6CO CAB CAB C C1 0 -3.939 1.181 -13.021 -6CO CAC CAC C C1 0 3.365 0.504 -15.260 -6CO C2 C2 C CR16 0 -1.196 -2.833 -18.474 -6CO CAA CAA C CH2 0 -3.355 -7.555 -17.487 -6CO O2D O2D O OC -1 3.402 -8.893 -19.522 -6CO CGD CGD C C 0 2.205 -8.882 -19.167 -6CO O1D O1D O O 0 1.462 -9.885 -19.180 -6CO CBD CBD C CH2 0 1.614 -7.560 -18.686 -6CO CAD CAD C CH2 0 1.916 -7.221 -17.228 -6CO C3D C3D C CR5 0 1.574 -5.802 -16.854 -6CO C2D C2D C CR5 0 2.418 -4.725 -16.864 -6CO CMD CMD C CH3 0 3.877 -4.749 -17.241 -6CO C4D C4D C CR5 0 0.341 -5.353 -16.429 -6CO CHA CHA C C1 0 -0.853 -6.077 -16.307 -6CO ND ND N NRD5 -1 0.413 -4.020 -16.202 -6CO C1D C1D C CR5 0 1.684 -3.631 -16.476 -6CO CHD CHD C C1 0 2.102 -2.304 -16.292 -6CO NB NB N NRD5 -1 -2.630 -1.781 -14.817 -6CO C4B C4B C CR5 0 -2.501 -0.691 -13.968 -6CO C3B C3B C CR5 0 -3.717 -0.025 -13.853 -6CO CBB CBB C C2 0 -4.768 2.190 -13.159 -6CO C2B C2B C CR5 0 -4.647 -0.820 -14.570 -6CO CMB CMB C CH3 0 -6.122 -0.559 -14.700 -6CO C1B C1B C CR5 0 -3.937 -1.860 -15.162 -6CO CHB CHB C C1 0 -4.423 -2.900 -15.969 -6CO NC NC N NRD5 0 0.242 -1.506 -14.940 -6CO C4C C4C C CR5 0 1.519 -1.320 -15.459 -6CO C3C C3C C CR5 0 2.040 -0.108 -15.011 -6CO CBC CBC C C2 0 4.129 0.478 -16.325 -6CO C2C C2C C CR5 0 1.057 0.432 -14.154 -6CO CMC CMC C CH3 0 1.156 1.752 -13.439 -6CO C1C C1C C CR5 0 -0.015 -0.450 -14.131 -6CO CHC CHC C C1 0 -1.241 -0.280 -13.482 -6CO NA NA N NRD5 0 -2.457 -4.293 -16.030 -6CO C1A C1A C CR5 0 -2.152 -5.561 -16.391 -6CO C4A C4A C CR5 0 -3.777 -4.106 -16.287 -6CO C3A C3A C CR5 0 -4.297 -5.252 -16.837 -6CO CMA CMA C CH3 0 -5.719 -5.480 -17.280 -6CO C2A C2A C CR5 0 -3.274 -6.156 -16.931 -6CO CBA CBA C CH2 0 -3.742 -8.632 -16.476 -6CO CGA CGA C C 0 -2.569 -9.289 -15.755 -6CO O1A O1A O OC -1 -2.290 -8.892 -14.604 -6CO O2A O2A O O 0 -1.947 -10.192 -16.353 -6CO C1 C1 C CSP -1 -1.279 -2.063 -17.294 -6CO C3 C3 C CR16 0 -1.100 -2.216 -19.723 -6CO H1 H1 H H 0 -1.052 -0.407 -20.670 -6CO H2 H2 H H 0 -1.280 0.893 -18.747 -6CO H3 H3 H H 0 -1.454 -0.117 -16.659 -6CO H4 H4 H H 0 -3.320 1.310 -12.320 -6CO H5 H5 H H 0 3.679 1.093 -14.592 -6CO H6 H6 H H 0 -1.196 -3.772 -18.436 -6CO H7 H7 H H 0 -2.487 -7.795 -17.881 -6CO H8 H8 H H 0 -4.000 -7.576 -18.228 -6CO H10 H10 H H 0 0.637 -7.591 -18.807 -6CO H11 H11 H H 0 1.960 -6.835 -19.257 -6CO H12 H12 H H 0 2.867 -7.394 -17.054 -6CO H13 H13 H H 0 1.412 -7.839 -16.653 -6CO H14 H14 H H 0 4.170 -3.860 -17.496 -6CO H15 H15 H H 0 4.015 -5.347 -17.992 -6CO H16 H16 H H 0 4.403 -5.056 -16.485 -6CO H17 H17 H H 0 -0.781 -7.021 -16.333 -6CO H18 H18 H H 0 2.935 -2.072 -16.673 -6CO H19 H19 H H 0 -4.757 2.895 -12.534 -6CO H20 H20 H H 0 -5.384 2.204 -13.873 -6CO H21 H21 H H 0 -6.450 -0.127 -13.895 -6CO H22 H22 H H 0 -6.597 -1.397 -14.822 -6CO H23 H23 H H 0 -6.285 0.018 -15.463 -6CO H24 H24 H H 0 -5.319 -2.813 -16.264 -6CO H25 H25 H H 0 4.945 0.950 -16.329 -6CO H26 H26 H H 0 3.871 -0.023 -17.081 -6CO H27 H27 H H 0 0.269 2.100 -13.259 -6CO H28 H28 H H 0 1.637 2.391 -13.989 -6CO H29 H29 H H 0 1.629 1.631 -12.599 -6CO H30 H30 H H 0 -1.252 0.323 -12.752 -6CO H31 H31 H H 0 -6.310 -4.848 -16.842 -6CO H32 H32 H H 0 -5.999 -6.380 -17.046 -6CO H33 H33 H H 0 -5.782 -5.365 -18.242 -6CO H34 H34 H H 0 -4.252 -9.333 -16.943 -6CO H35 H35 H H 0 -4.340 -8.234 -15.802 -6CO H37 H37 H H 0 -1.023 -2.743 -20.508 +6CO FE FE FE FE 3.00 -1.119 -2.865 -15.655 +6CO C4 C4 C CR16 0 -1.288 -1.030 -19.931 +6CO C5 C5 C CR16 0 -1.332 -0.209 -18.831 +6CO C6 C6 C CR16 0 -1.281 -0.747 -17.570 +6CO CAB CAB C C1 0 -4.029 1.368 -13.270 +6CO CAC CAC C C1 0 3.733 -0.159 -14.611 +6CO C2 C2 C CR16 0 -1.141 -2.937 -18.520 +6CO CAA CAA C CH2 0 -3.563 -7.714 -17.212 +6CO O2D O2D O OC -1 3.561 -8.922 -19.540 +6CO CGD CGD C C 0 2.328 -8.767 -19.411 +6CO O1D O1D O O 0 1.479 -9.627 -19.725 +6CO CBD CBD C CH2 0 1.829 -7.445 -18.835 +6CO CAD CAD C CH2 0 1.863 -7.357 -17.312 +6CO C3D C3D C CR5 0 1.552 -5.977 -16.790 +6CO C2D C2D C CR5 0 2.452 -4.984 -16.536 +6CO CMD CMD C CH3 0 3.949 -5.094 -16.677 +6CO C4D C4D C CR5 0 0.297 -5.463 -16.524 +6CO CHA CHA C C1 0 -0.925 -6.124 -16.660 +6CO ND ND N NRD5 -1 0.408 -4.172 -16.092 +6CO C1D C1D C CR5 0 1.743 -3.896 -16.084 +6CO CHD CHD C C1 0 2.266 -2.661 -15.701 +6CO NB NB N NRD5 -1 -2.642 -1.694 -14.918 +6CO C4B C4B C CR5 0 -2.539 -0.473 -14.252 +6CO C3B C3B C CR5 0 -3.795 0.056 -13.954 +6CO CBB CBB C C2 0 -5.073 2.150 -13.087 +6CO C2B C2B C CR5 0 -4.712 -0.888 -14.476 +6CO CMB CMB C CH3 0 -6.212 -0.798 -14.401 +6CO C1B C1B C CR5 0 -3.975 -1.924 -15.048 +6CO CHB CHB C C1 0 -4.491 -3.078 -15.640 +6CO NC NC N NRD5 1 0.252 -1.506 -14.936 +6CO C4C C4C C CR5 0 1.634 -1.549 -15.108 +6CO C3C C3C C CR5 0 2.257 -0.418 -14.578 +6CO CBC CBC C C2 0 4.540 0.734 -14.076 +6CO C2C C2C C CR5 0 1.192 0.375 -14.087 +6CO CMC CMC C CH3 0 1.327 1.723 -13.432 +6CO C1C C1C C CR5 0 0.004 -0.327 -14.301 +6CO CHC CHC C C1 0 -1.284 0.101 -13.965 +6CO NA NA N NRD5 1 -2.476 -4.355 -16.070 +6CO C1A C1A C CR5 0 -2.218 -5.626 -16.495 +6CO C4A C4A C CR5 0 -3.834 -4.247 -16.021 +6CO C3A C3A C CR5 0 -4.414 -5.422 -16.434 +6CO CMA CMA C CH3 0 -5.891 -5.713 -16.526 +6CO C2A C2A C CR5 0 -3.407 -6.296 -16.721 +6CO CBA CBA C CH2 0 -3.673 -8.776 -16.120 +6CO CGA CGA C C 0 -2.382 -9.050 -15.353 +6CO O1A O1A O OC -1 -2.254 -8.541 -14.220 +6CO O2A O2A O O 0 -1.519 -9.770 -15.897 +6CO C1 C1 C CR6 -1 -1.184 -2.128 -17.379 +6CO C3 C3 C CR16 0 -1.193 -2.391 -19.777 +6CO H1 H1 H H 0 -1.323 -0.657 -20.797 +6CO H2 H2 H H 0 -1.397 0.726 -18.948 +6CO H3 H3 H H 0 -1.313 -0.167 -16.837 +6CO H4 H4 H H 0 -3.271 1.736 -12.844 +6CO H5 H5 H H 0 4.230 -0.759 -15.143 +6CO H6 H6 H H 0 -1.077 -3.865 -18.441 +6CO H7 H7 H H 0 -2.804 -7.943 -17.791 +6CO H8 H8 H H 0 -4.359 -7.776 -17.785 +6CO H10 H10 H H 0 0.904 -7.301 -19.140 +6CO H11 H11 H H 0 2.378 -6.716 -19.206 +6CO H12 H12 H H 0 2.749 -7.641 -16.998 +6CO H13 H13 H H 0 1.220 -8.002 -16.944 +6CO H14 H14 H H 0 4.324 -4.236 -16.929 +6CO H15 H15 H H 0 4.176 -5.741 -17.364 +6CO H16 H16 H H 0 4.335 -5.377 -15.832 +6CO H17 H17 H H 0 -0.871 -7.042 -16.878 +6CO H18 H18 H H 0 3.181 -2.536 -15.900 +6CO H19 H19 H H 0 -4.981 2.939 -12.578 +6CO H20 H20 H H 0 -5.902 1.942 -13.482 +6CO H21 H21 H H 0 -6.473 -0.331 -13.593 +6CO H22 H22 H H 0 -6.600 -1.687 -14.383 +6CO H23 H23 H H 0 -6.548 -0.316 -15.174 +6CO H24 H24 H H 0 -5.409 -3.042 -15.864 +6CO H25 H25 H H 0 5.461 0.707 -14.273 +6CO H26 H26 H H 0 4.209 1.384 -13.480 +6CO H27 H27 H H 0 0.517 2.242 -13.560 +6CO H28 H28 H H 0 2.066 2.208 -13.830 +6CO H29 H29 H H 0 1.490 1.610 -12.482 +6CO H30 H30 H H 0 -1.320 0.885 -13.439 +6CO H31 H31 H H 0 -6.374 -5.192 -15.865 +6CO H32 H32 H H 0 -6.059 -6.654 -16.358 +6CO H33 H33 H H 0 -6.213 -5.483 -17.412 +6CO H34 H34 H H 0 -3.975 -9.618 -16.531 +6CO H35 H35 H H 0 -4.365 -8.496 -15.478 +6CO H37 H37 H H 0 -1.163 -2.948 -20.539 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -6CO C4 C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} -6CO C5 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -6CO C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +6CO C4 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +6CO C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +6CO C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} 6CO CAB C(C[5a]C[5a]2)(CHH)(H) 6CO CAC C(C[5a]C[5a]2)(CHH)(H) -6CO C2 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} +6CO C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} 6CO CAA C(C[5a]C[5a]2)(CCHH)(H)2 6CO O2D O(CCO) 6CO CGD C(CCHH)(O)2 @@ -156,14 +155,14 @@ _chem_comp_acedrg.atom_type 6CO CGA C(CCHH)(O)2 6CO O1A O(CCO) 6CO O2A O(CCO) -6CO C1 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -6CO C3 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -6CO H1 H(C[6]C[6]2) -6CO H2 H(C[6]C[6]2) -6CO H3 H(C[6]C[6]2) +6CO C1 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +6CO C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +6CO H1 H(C[6a]C[6a]2) +6CO H2 H(C[6a]C[6a]2) +6CO H3 H(C[6a]C[6a]2) 6CO H4 H(CC[5a]C) 6CO H5 H(CC[5a]C) -6CO H6 H(C[6]C[6]2) +6CO H6 H(C[6a]C[6a]2) 6CO H7 H(CC[5a]CH) 6CO H8 H(CC[5a]CH) 6CO H10 H(CCCH) @@ -192,7 +191,7 @@ _chem_comp_acedrg.atom_type 6CO H33 H(CC[5a]HH) 6CO H34 H(CCCH) 6CO H35 H(CCCH) -6CO H37 H(C[6]C[6]2) +6CO H37 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id @@ -204,21 +203,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6CO C1 FE SING n 1.76 0.04 1.76 0.04 -6CO ND FE SING n 1.99 0.03 1.99 0.03 -6CO NA FE SING n 1.99 0.03 1.99 0.03 -6CO FE NC SING n 1.99 0.03 1.99 0.03 -6CO FE NB SING n 1.99 0.03 1.99 0.03 +6CO C1 FE SINGLE n 1.76 0.04 1.76 0.04 +6CO ND FE SINGLE n 1.99 0.03 1.99 0.03 +6CO NA FE SINGLE n 1.99 0.03 1.99 0.03 +6CO FE NC SINGLE n 1.99 0.03 1.99 0.03 +6CO FE NB SINGLE n 1.99 0.03 1.99 0.03 6CO CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 6CO O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 6CO CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 -6CO C4 C3 DOUBLE n 1.376 0.0200 1.376 0.0200 -6CO C4 C5 SINGLE n 1.381 0.0100 1.381 0.0100 -6CO C2 C3 SINGLE n 1.378 0.0200 1.378 0.0200 +6CO C4 C3 DOUBLE y 1.376 0.0151 1.376 0.0151 +6CO C4 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +6CO C2 C3 SINGLE y 1.372 0.0133 1.372 0.0133 6CO CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 -6CO C5 C6 DOUBLE n 1.378 0.0200 1.378 0.0200 -6CO C2 C1 DOUBLE n 1.383 0.0200 1.383 0.0200 -6CO C6 C1 SINGLE n 1.383 0.0200 1.383 0.0200 +6CO C5 C6 DOUBLE y 1.372 0.0133 1.372 0.0133 +6CO C2 C1 DOUBLE y 1.391 0.0200 1.391 0.0200 +6CO C6 C1 SINGLE y 1.391 0.0200 1.391 0.0200 6CO CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 6CO CAA C2A SINGLE n 1.502 0.0100 1.502 0.0100 6CO CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 @@ -261,12 +260,12 @@ _chem_comp_bond.value_dist_esd 6CO C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 6CO CAB C3B SINGLE n 1.456 0.0200 1.456 0.0200 6CO CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 -6CO C4 H1 SINGLE n 1.085 0.0150 0.952 0.0200 -6CO C5 H2 SINGLE n 1.085 0.0150 0.949 0.0200 -6CO C6 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +6CO C4 H1 SINGLE n 1.085 0.0150 0.944 0.0172 +6CO C5 H2 SINGLE n 1.085 0.0150 0.944 0.0172 +6CO C6 H3 SINGLE n 1.085 0.0150 0.943 0.0200 6CO CAB H4 SINGLE n 1.085 0.0150 0.945 0.0100 6CO CAC H5 SINGLE n 1.085 0.0150 0.945 0.0100 -6CO C2 H6 SINGLE n 1.085 0.0150 0.942 0.0200 +6CO C2 H6 SINGLE n 1.085 0.0150 0.943 0.0200 6CO CAA H7 SINGLE n 1.092 0.0100 0.983 0.0149 6CO CAA H8 SINGLE n 1.092 0.0100 0.983 0.0149 6CO CBD H10 SINGLE n 1.092 0.0100 0.985 0.0125 @@ -295,7 +294,7 @@ _chem_comp_bond.value_dist_esd 6CO CMA H33 SINGLE n 1.092 0.0100 0.971 0.0135 6CO CBA H34 SINGLE n 1.092 0.0100 0.985 0.0125 6CO CBA H35 SINGLE n 1.092 0.0100 0.985 0.0125 -6CO C3 H37 SINGLE n 1.085 0.0150 0.949 0.0200 +6CO C3 H37 SINGLE n 1.085 0.0150 0.944 0.0172 loop_ _chem_comp_angle.comp_id @@ -304,162 +303,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6CO C3 C4 C5 119.820 2.67 -6CO C3 C4 H1 120.090 3.00 -6CO C5 C4 H1 120.090 3.00 -6CO C4 C5 C6 120.179 3.00 -6CO C4 C5 H2 119.828 3.00 -6CO C6 C5 H2 119.992 3.00 -6CO C5 C6 C1 120.002 3.00 -6CO C5 C6 H3 119.665 3.00 -6CO C1 C6 H3 120.334 3.00 -6CO C3B CAB CBB 127.109 3.00 -6CO C3B CAB H4 116.019 1.61 -6CO CBB CAB H4 116.872 2.59 -6CO C3C CAC CBC 127.109 3.00 -6CO C3C CAC H5 116.019 1.61 -6CO CBC CAC H5 116.872 2.59 -6CO C3 C2 C1 120.002 3.00 -6CO C3 C2 H6 119.665 3.00 -6CO C1 C2 H6 120.334 3.00 -6CO C2A CAA CBA 113.932 3.00 -6CO C2A CAA H7 109.001 1.50 -6CO C2A CAA H8 109.001 1.50 -6CO CBA CAA H7 108.631 1.50 -6CO CBA CAA H8 108.631 1.50 -6CO H7 CAA H8 107.419 2.31 -6CO O1D CGD O2D 124.063 1.82 -6CO O1D CGD CBD 117.968 3.00 -6CO O2D CGD CBD 117.968 3.00 -6CO CGD CBD CAD 114.716 3.00 -6CO CGD CBD H10 108.586 1.50 -6CO CGD CBD H11 108.586 1.50 -6CO CAD CBD H10 108.790 1.50 -6CO CAD CBD H11 108.790 1.50 -6CO H10 CBD H11 107.505 1.50 -6CO CBD CAD C3D 113.932 3.00 -6CO CBD CAD H12 108.631 1.50 -6CO CBD CAD H13 108.631 1.50 -6CO C3D CAD H12 109.001 1.50 -6CO C3D CAD H13 109.001 1.50 -6CO H12 CAD H13 107.419 2.31 -6CO CAD C3D C2D 125.990 1.50 -6CO CAD C3D C4D 125.377 3.00 -6CO C2D C3D C4D 108.632 3.00 -6CO C3D C2D CMD 124.744 3.00 -6CO C3D C2D C1D 108.632 3.00 -6CO CMD C2D C1D 126.624 1.50 -6CO C2D CMD H14 109.572 1.50 -6CO C2D CMD H15 109.572 1.50 -6CO C2D CMD H16 109.572 1.50 -6CO H14 CMD H15 109.322 1.87 -6CO H14 CMD H16 109.322 1.87 -6CO H15 CMD H16 109.322 1.87 -6CO C3D C4D CHA 128.506 3.00 -6CO C3D C4D ND 108.743 1.50 -6CO CHA C4D ND 122.751 3.00 -6CO C4D CHA C1A 124.237 3.00 -6CO C4D CHA H17 117.882 3.00 -6CO C1A CHA H17 117.882 3.00 -6CO C4D ND C1D 105.249 3.00 -6CO C2D C1D ND 108.743 1.50 -6CO C2D C1D CHD 128.506 3.00 -6CO ND C1D CHD 122.751 3.00 -6CO C1D CHD C4C 124.237 3.00 -6CO C1D CHD H18 117.882 3.00 -6CO C4C CHD H18 117.882 3.00 -6CO C1B NB C4B 105.796 3.00 -6CO NB C4B CHC 121.757 3.00 -6CO NB C4B C3B 109.294 2.29 -6CO CHC C4B C3B 128.949 3.00 -6CO C2B C3B C4B 107.432 3.00 -6CO C2B C3B CAB 125.770 3.00 -6CO C4B C3B CAB 126.798 3.00 -6CO CAB CBB H19 119.970 1.50 -6CO CAB CBB H20 119.970 1.50 -6CO H19 CBB H20 120.061 1.50 -6CO C1B C2B CMB 126.778 1.50 -6CO C1B C2B C3B 108.186 3.00 -6CO CMB C2B C3B 125.036 3.00 -6CO C2B CMB H21 109.572 1.50 -6CO C2B CMB H22 109.572 1.50 -6CO C2B CMB H23 109.572 1.50 -6CO H21 CMB H22 109.322 1.87 -6CO H21 CMB H23 109.322 1.87 -6CO H22 CMB H23 109.322 1.87 -6CO CHB C1B NB 122.477 3.00 -6CO CHB C1B C2B 128.232 3.00 -6CO NB C1B C2B 109.291 1.50 -6CO C4A CHB C1B 124.237 3.00 -6CO C4A CHB H24 117.882 3.00 -6CO C1B CHB H24 117.882 3.00 -6CO C4C NC C1C 105.796 3.00 -6CO CHD C4C NC 121.757 3.00 -6CO CHD C4C C3C 128.949 3.00 -6CO NC C4C C3C 109.294 2.29 -6CO C4C C3C CAC 126.798 3.00 -6CO C4C C3C C2C 107.432 3.00 -6CO CAC C3C C2C 125.770 3.00 -6CO CAC CBC H25 119.970 1.50 -6CO CAC CBC H26 119.970 1.50 -6CO H25 CBC H26 120.061 1.50 -6CO C3C C2C C1C 108.186 3.00 -6CO C3C C2C CMC 125.036 3.00 -6CO C1C C2C CMC 126.778 1.50 -6CO C2C CMC H27 109.572 1.50 -6CO C2C CMC H28 109.572 1.50 -6CO C2C CMC H29 109.572 1.50 -6CO H27 CMC H28 109.322 1.87 -6CO H27 CMC H29 109.322 1.87 -6CO H28 CMC H29 109.322 1.87 -6CO NC C1C C2C 109.291 1.50 -6CO NC C1C CHC 122.477 3.00 -6CO C2C C1C CHC 128.232 3.00 -6CO C1C CHC C4B 124.237 3.00 -6CO C1C CHC H30 117.882 3.00 -6CO C4B CHC H30 117.882 3.00 -6CO C1A NA C4A 105.249 3.00 -6CO C2A C1A CHA 128.506 3.00 -6CO C2A C1A NA 108.743 1.50 -6CO CHA C1A NA 122.751 3.00 -6CO C3A C4A NA 108.743 1.50 -6CO C3A C4A CHB 128.506 3.00 -6CO NA C4A CHB 122.751 3.00 -6CO C2A C3A CMA 124.744 3.00 -6CO C2A C3A C4A 108.632 3.00 -6CO CMA C3A C4A 126.624 1.50 -6CO C3A CMA H31 109.572 1.50 -6CO C3A CMA H32 109.572 1.50 -6CO C3A CMA H33 109.572 1.50 -6CO H31 CMA H32 109.322 1.87 -6CO H31 CMA H33 109.322 1.87 -6CO H32 CMA H33 109.322 1.87 -6CO CAA C2A C3A 125.990 1.50 -6CO CAA C2A C1A 125.377 3.00 -6CO C3A C2A C1A 108.632 3.00 -6CO CAA CBA CGA 114.716 3.00 -6CO CAA CBA H34 108.790 1.50 -6CO CAA CBA H35 108.790 1.50 -6CO CGA CBA H34 108.586 1.50 -6CO CGA CBA H35 108.586 1.50 -6CO H34 CBA H35 107.505 1.50 -6CO CBA CGA O2A 117.968 3.00 -6CO CBA CGA O1A 117.968 3.00 -6CO O2A CGA O1A 124.063 1.82 -6CO C2 C1 C6 119.818 3.00 -6CO C4 C3 C2 120.179 3.00 -6CO C4 C3 H37 119.828 3.00 -6CO C2 C3 H37 119.992 3.00 -6CO NA FE ND 89.928 5.674 -6CO NA FE C1 90.521 3.746 -6CO NA FE NB 89.928 5.674 -6CO NA FE NC 180.000 6.000 -6CO ND FE C1 90.521 3.746 -6CO ND FE NB 180.000 6.000 -6CO ND FE NC 89.928 5.674 -6CO C1 FE NB 90.521 3.746 -6CO C1 FE NC 90.521 3.746 -6CO NB FE NC 89.928 5.674 +6CO FE C1 C2 119.8580 5.0 +6CO FE C1 C6 119.8580 5.0 +6CO FE ND C4D 127.3755 5.0 +6CO FE ND C1D 127.3755 5.0 +6CO FE NA C1A 127.3755 5.0 +6CO FE NA C4A 127.3755 5.0 +6CO FE NC C4C 127.1020 5.0 +6CO FE NC C1C 127.1020 5.0 +6CO FE NB C1B 127.1020 5.0 +6CO FE NB C4B 127.1020 5.0 +6CO C3 C4 C5 120.128 1.50 +6CO C3 C4 H1 119.936 1.50 +6CO C5 C4 H1 119.936 1.50 +6CO C4 C5 C6 119.509 1.50 +6CO C4 C5 H2 119.978 1.50 +6CO C6 C5 H2 120.512 1.50 +6CO C5 C6 C1 120.284 1.50 +6CO C5 C6 H3 119.160 1.50 +6CO C1 C6 H3 120.556 1.50 +6CO C3B CAB CBB 127.109 3.00 +6CO C3B CAB H4 116.019 1.61 +6CO CBB CAB H4 116.872 2.59 +6CO C3C CAC CBC 127.109 3.00 +6CO C3C CAC H5 116.019 1.61 +6CO CBC CAC H5 116.872 2.59 +6CO C3 C2 C1 120.284 1.50 +6CO C3 C2 H6 119.160 1.50 +6CO C1 C2 H6 120.556 1.50 +6CO C2A CAA CBA 113.932 3.00 +6CO C2A CAA H7 109.001 1.50 +6CO C2A CAA H8 109.001 1.50 +6CO CBA CAA H7 108.631 1.50 +6CO CBA CAA H8 108.631 1.50 +6CO H7 CAA H8 107.419 2.31 +6CO O1D CGD O2D 124.063 1.82 +6CO O1D CGD CBD 117.968 3.00 +6CO O2D CGD CBD 117.968 3.00 +6CO CGD CBD CAD 114.716 3.00 +6CO CGD CBD H10 108.586 1.50 +6CO CGD CBD H11 108.586 1.50 +6CO CAD CBD H10 108.790 1.50 +6CO CAD CBD H11 108.790 1.50 +6CO H10 CBD H11 107.505 1.50 +6CO CBD CAD C3D 113.932 3.00 +6CO CBD CAD H12 108.631 1.50 +6CO CBD CAD H13 108.631 1.50 +6CO C3D CAD H12 109.001 1.50 +6CO C3D CAD H13 109.001 1.50 +6CO H12 CAD H13 107.419 2.31 +6CO CAD C3D C2D 125.990 1.50 +6CO CAD C3D C4D 125.377 3.00 +6CO C2D C3D C4D 108.632 3.00 +6CO C3D C2D CMD 124.744 3.00 +6CO C3D C2D C1D 108.632 3.00 +6CO CMD C2D C1D 126.624 1.50 +6CO C2D CMD H14 109.572 1.50 +6CO C2D CMD H15 109.572 1.50 +6CO C2D CMD H16 109.572 1.50 +6CO H14 CMD H15 109.322 1.87 +6CO H14 CMD H16 109.322 1.87 +6CO H15 CMD H16 109.322 1.87 +6CO C3D C4D CHA 128.506 3.00 +6CO C3D C4D ND 108.743 1.50 +6CO CHA C4D ND 122.751 3.00 +6CO C4D CHA C1A 124.237 3.00 +6CO C4D CHA H17 117.882 3.00 +6CO C1A CHA H17 117.882 3.00 +6CO C4D ND C1D 105.249 3.00 +6CO C2D C1D ND 108.743 1.50 +6CO C2D C1D CHD 128.506 3.00 +6CO ND C1D CHD 122.751 3.00 +6CO C1D CHD C4C 124.237 3.00 +6CO C1D CHD H18 117.882 3.00 +6CO C4C CHD H18 117.882 3.00 +6CO C1B NB C4B 105.796 3.00 +6CO NB C4B CHC 121.757 3.00 +6CO NB C4B C3B 109.294 2.29 +6CO CHC C4B C3B 128.949 3.00 +6CO C2B C3B C4B 107.432 3.00 +6CO C2B C3B CAB 125.770 3.00 +6CO C4B C3B CAB 126.798 3.00 +6CO CAB CBB H19 119.970 1.50 +6CO CAB CBB H20 119.970 1.50 +6CO H19 CBB H20 120.061 1.50 +6CO C1B C2B CMB 126.778 1.50 +6CO C1B C2B C3B 108.186 3.00 +6CO CMB C2B C3B 125.036 3.00 +6CO C2B CMB H21 109.572 1.50 +6CO C2B CMB H22 109.572 1.50 +6CO C2B CMB H23 109.572 1.50 +6CO H21 CMB H22 109.322 1.87 +6CO H21 CMB H23 109.322 1.87 +6CO H22 CMB H23 109.322 1.87 +6CO CHB C1B NB 122.477 3.00 +6CO CHB C1B C2B 128.232 3.00 +6CO NB C1B C2B 109.291 1.50 +6CO C4A CHB C1B 124.237 3.00 +6CO C4A CHB H24 117.882 3.00 +6CO C1B CHB H24 117.882 3.00 +6CO C4C NC C1C 105.796 3.00 +6CO CHD C4C NC 121.757 3.00 +6CO CHD C4C C3C 128.949 3.00 +6CO NC C4C C3C 109.294 2.29 +6CO C4C C3C CAC 126.798 3.00 +6CO C4C C3C C2C 107.432 3.00 +6CO CAC C3C C2C 125.770 3.00 +6CO CAC CBC H25 119.970 1.50 +6CO CAC CBC H26 119.970 1.50 +6CO H25 CBC H26 120.061 1.50 +6CO C3C C2C C1C 108.186 3.00 +6CO C3C C2C CMC 125.036 3.00 +6CO C1C C2C CMC 126.778 1.50 +6CO C2C CMC H27 109.572 1.50 +6CO C2C CMC H28 109.572 1.50 +6CO C2C CMC H29 109.572 1.50 +6CO H27 CMC H28 109.322 1.87 +6CO H27 CMC H29 109.322 1.87 +6CO H28 CMC H29 109.322 1.87 +6CO NC C1C C2C 109.291 1.50 +6CO NC C1C CHC 122.477 3.00 +6CO C2C C1C CHC 128.232 3.00 +6CO C1C CHC C4B 124.237 3.00 +6CO C1C CHC H30 117.882 3.00 +6CO C4B CHC H30 117.882 3.00 +6CO C1A NA C4A 105.249 3.00 +6CO C2A C1A CHA 128.506 3.00 +6CO C2A C1A NA 108.743 1.50 +6CO CHA C1A NA 122.751 3.00 +6CO C3A C4A NA 108.743 1.50 +6CO C3A C4A CHB 128.506 3.00 +6CO NA C4A CHB 122.751 3.00 +6CO C2A C3A CMA 124.744 3.00 +6CO C2A C3A C4A 108.632 3.00 +6CO CMA C3A C4A 126.624 1.50 +6CO C3A CMA H31 109.572 1.50 +6CO C3A CMA H32 109.572 1.50 +6CO C3A CMA H33 109.572 1.50 +6CO H31 CMA H32 109.322 1.87 +6CO H31 CMA H33 109.322 1.87 +6CO H32 CMA H33 109.322 1.87 +6CO CAA C2A C3A 125.990 1.50 +6CO CAA C2A C1A 125.377 3.00 +6CO C3A C2A C1A 108.632 3.00 +6CO CAA CBA CGA 114.716 3.00 +6CO CAA CBA H34 108.790 1.50 +6CO CAA CBA H35 108.790 1.50 +6CO CGA CBA H34 108.586 1.50 +6CO CGA CBA H35 108.586 1.50 +6CO H34 CBA H35 107.505 1.50 +6CO CBA CGA O2A 117.968 3.00 +6CO CBA CGA O1A 117.968 3.00 +6CO O2A CGA O1A 124.063 1.82 +6CO C2 C1 C6 120.284 3.00 +6CO C4 C3 C2 119.509 1.50 +6CO C4 C3 H37 119.978 1.50 +6CO C2 C3 H37 120.512 1.50 +6CO NA FE ND 89.93 5.67 +6CO NA FE C1 90.52 3.75 +6CO NA FE NB 89.93 5.67 +6CO NA FE NC 175.1 7.51 +6CO ND FE C1 90.52 3.75 +6CO ND FE NB 175.1 7.51 +6CO ND FE NC 89.93 5.67 +6CO C1 FE NB 90.52 3.75 +6CO C1 FE NC 90.52 3.75 +6CO NB FE NC 89.93 5.67 loop_ _chem_comp_tor.comp_id @@ -471,196 +480,179 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6CO sp2_sp2_67 C3 C4 C5 C6 0.000 5.0 1 -6CO sp2_sp2_70 H1 C4 C5 H2 0.000 5.0 1 -6CO sp2_sp2_29 C2 C3 C4 C5 0.000 5.0 1 -6CO sp2_sp2_32 H37 C3 C4 H1 0.000 5.0 1 -6CO sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -6CO sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 -6CO const_55 C1D C2D C3D C4D 0.000 0.0 1 -6CO const_58 CMD C2D C3D CAD 0.000 0.0 1 -6CO const_71 C2D C3D C4D ND 0.000 0.0 1 -6CO const_74 CAD C3D C4D CHA 0.000 0.0 1 -6CO sp2_sp3_19 C3D C2D CMD H14 150.000 20.0 6 -6CO const_59 ND C1D C2D C3D 0.000 0.0 1 -6CO const_62 CHD C1D C2D CMD 0.000 0.0 1 -6CO sp2_sp2_75 C3D C4D CHA C1A 180.000 5.0 2 -6CO sp2_sp2_78 ND C4D CHA H17 180.000 5.0 2 -6CO const_65 C3D C4D ND C1D 0.000 0.0 1 -6CO sp2_sp2_79 C2A C1A CHA C4D 180.000 5.0 2 -6CO sp2_sp2_82 NA C1A CHA H17 180.000 5.0 2 -6CO const_63 C2D C1D ND C4D 0.000 0.0 1 -6CO sp2_sp2_83 C2D C1D CHD C4C 180.000 5.0 2 -6CO sp2_sp2_86 ND C1D CHD H18 180.000 5.0 2 -6CO sp2_sp2_93 C3C C4C CHD C1D 180.000 5.0 2 -6CO sp2_sp2_96 NC C4C CHD H18 180.000 5.0 2 -6CO sp2_sp2_37 C4 C5 C6 C1 0.000 5.0 1 -6CO sp2_sp2_40 H2 C5 C6 H3 0.000 5.0 1 -6CO const_103 C3B C4B NB C1B 0.000 0.0 1 -6CO const_15 C2B C1B NB C4B 0.000 0.0 1 -6CO const_25 C2B C3B C4B NB 0.000 0.0 1 -6CO const_28 CAB C3B C4B CHC 0.000 0.0 1 -6CO sp2_sp2_117 C3B C4B CHC C1C 180.000 5.0 2 -6CO sp2_sp2_120 NB C4B CHC H30 180.000 5.0 2 -6CO const_21 C1B C2B C3B C4B 0.000 0.0 1 -6CO const_24 CMB C2B C3B CAB 0.000 0.0 1 -6CO sp2_sp3_37 C1B C2B CMB H21 150.000 20.0 6 -6CO const_17 NB C1B C2B C3B 0.000 0.0 1 -6CO const_20 CHB C1B C2B CMB 0.000 0.0 1 -6CO sp2_sp2_97 C2B C1B CHB C4A 180.000 5.0 2 -6CO sp2_sp2_100 NB C1B CHB H24 180.000 5.0 2 -6CO sp2_sp2_89 C3A C4A CHB C1B 180.000 5.0 2 -6CO sp2_sp2_92 NA C4A CHB H24 180.000 5.0 2 -6CO const_41 C3C C4C NC C1C 0.000 0.0 1 -6CO const_101 C2C C1C NC C4C 0.000 0.0 1 -6CO const_43 C2C C3C C4C NC 0.000 0.0 1 -6CO const_46 CAC C3C C4C CHD 0.000 0.0 1 -6CO other_tor_3 C2 C1 C6 C5 0.000 20.0 1 -6CO const_47 C1C C2C C3C C4C 0.000 0.0 1 -6CO const_50 CMC C2C C3C CAC 0.000 0.0 1 -6CO sp2_sp3_43 C3C C2C CMC H27 150.000 20.0 6 -6CO const_51 NC C1C C2C C3C 0.000 0.0 1 -6CO const_54 CHC C1C C2C CMC 0.000 0.0 1 -6CO sp2_sp2_113 C2C C1C CHC C4B 180.000 5.0 2 -6CO sp2_sp2_116 NC C1C CHC H30 180.000 5.0 2 -6CO const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -6CO const_87 C3A C4A NA C1A 0.000 0.0 1 -6CO const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -6CO const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -6CO const_11 C2A C3A C4A NA 0.000 0.0 1 -6CO const_14 CMA C3A C4A CHB 0.000 0.0 1 -6CO sp2_sp3_25 C2A C3A CMA H31 150.000 20.0 6 -6CO const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -6CO const_10 CAA C2A C3A CMA 0.000 0.0 1 -6CO sp2_sp2_121 C2B C3B CAB CBB 180.000 5.0 2 -6CO sp2_sp2_124 C4B C3B CAB H4 180.000 5.0 2 -6CO sp2_sp2_125 C3B CAB CBB H19 180.000 5.0 2 -6CO sp2_sp2_128 H4 CAB CBB H20 180.000 5.0 2 -6CO sp2_sp3_32 O2A CGA CBA CAA 120.000 20.0 6 -6CO sp2_sp2_105 C4C C3C CAC CBC 180.000 5.0 2 -6CO sp2_sp2_108 C2C C3C CAC H5 180.000 5.0 2 -6CO sp2_sp2_109 C3C CAC CBC H25 180.000 5.0 2 -6CO sp2_sp2_112 H5 CAC CBC H26 180.000 5.0 2 -6CO other_tor_1 C6 C1 C2 C3 0.000 20.0 1 -6CO sp2_sp2_33 C1 C2 C3 C4 0.000 5.0 1 -6CO sp2_sp2_36 H6 C2 C3 H37 0.000 5.0 1 -6CO sp2_sp3_14 C3A C2A CAA CBA -90.000 20.0 6 -6CO sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -6CO sp2_sp3_2 O1D CGD CBD CAD 120.000 20.0 6 +6CO const_0 C3 C4 C5 C6 0.000 0.0 1 +6CO const_1 C2 C3 C4 C5 0.000 0.0 1 +6CO sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +6CO sp2_sp3_1 C2D C3D CAD CBD -90.000 20.0 6 +6CO const_2 CMD C2D C3D CAD 0.000 0.0 1 +6CO const_3 CAD C3D C4D CHA 0.000 0.0 1 +6CO sp2_sp3_2 C3D C2D CMD H14 150.000 20.0 6 +6CO const_4 CHD C1D C2D CMD 0.000 0.0 1 +6CO sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +6CO const_5 CHA C4D ND C1D 180.000 0.0 1 +6CO sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +6CO const_6 CHD C1D ND C4D 180.000 0.0 1 +6CO sp2_sp2_3 C2D C1D CHD C4C 180.000 5.0 2 +6CO sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +6CO const_7 C4 C5 C6 C1 0.000 0.0 1 +6CO const_8 CHC C4B NB C1B 180.000 0.0 1 +6CO const_9 CHB C1B NB C4B 180.000 0.0 1 +6CO const_10 CAB C3B C4B CHC 0.000 0.0 1 +6CO sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +6CO const_11 CMB C2B C3B CAB 0.000 0.0 1 +6CO sp2_sp3_3 C1B C2B CMB H21 150.000 20.0 6 +6CO const_12 CHB C1B C2B CMB 0.000 0.0 1 +6CO sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +6CO sp2_sp2_7 C3A C4A CHB C1B 180.000 5.0 2 +6CO const_13 CHD C4C NC C1C 180.000 0.0 1 +6CO const_14 CHC C1C NC C4C 180.000 0.0 1 +6CO const_15 CAC C3C C4C CHD 0.000 0.0 1 +6CO const_16 C2 C1 C6 C5 0.000 0.0 1 +6CO const_17 CMC C2C C3C CAC 0.000 0.0 1 +6CO sp2_sp3_4 C3C C2C CMC H27 150.000 20.0 6 +6CO const_18 CHC C1C C2C CMC 0.000 0.0 1 +6CO sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +6CO const_19 CHA C1A NA C4A 180.000 0.0 1 +6CO const_20 CHB C4A NA C1A 180.000 0.0 1 +6CO const_21 CHA C1A C2A CAA 0.000 0.0 1 +6CO const_22 CMA C3A C4A CHB 0.000 0.0 1 +6CO sp2_sp3_5 C2A C3A CMA H31 150.000 20.0 6 +6CO const_23 CAA C2A C3A CMA 0.000 0.0 1 +6CO sp2_sp2_9 C2B C3B CAB CBB 180.000 5.0 2 +6CO sp2_sp2_10 C3B CAB CBB H19 180.000 5.0 2 +6CO sp2_sp3_6 O2A CGA CBA CAA 120.000 20.0 6 +6CO sp2_sp2_11 C4C C3C CAC CBC 180.000 5.0 2 +6CO sp2_sp2_12 C3C CAC CBC H25 180.000 5.0 2 +6CO const_24 C6 C1 C2 C3 0.000 0.0 1 +6CO const_25 C1 C2 C3 C4 0.000 0.0 1 +6CO sp2_sp3_7 C3A C2A CAA CBA -90.000 20.0 6 +6CO sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +6CO sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6CO plan-1 C1D 0.020 -6CO plan-1 C2D 0.020 -6CO plan-1 C3D 0.020 -6CO plan-1 C4D 0.020 -6CO plan-1 CAD 0.020 -6CO plan-1 CHA 0.020 -6CO plan-1 CHD 0.020 -6CO plan-1 CMD 0.020 -6CO plan-1 ND 0.020 -6CO plan-2 C1B 0.020 -6CO plan-2 C2B 0.020 -6CO plan-2 C3B 0.020 -6CO plan-2 C4B 0.020 -6CO plan-2 CAB 0.020 -6CO plan-2 CHB 0.020 -6CO plan-2 CHC 0.020 -6CO plan-2 CMB 0.020 -6CO plan-2 NB 0.020 -6CO plan-3 C1C 0.020 -6CO plan-3 C2C 0.020 -6CO plan-3 C3C 0.020 -6CO plan-3 C4C 0.020 -6CO plan-3 CAC 0.020 +6CO plan-16 FE 0.060 +6CO plan-16 C1 0.060 +6CO plan-16 C2 0.060 +6CO plan-16 C6 0.060 +6CO plan-17 FE 0.060 +6CO plan-17 ND 0.060 +6CO plan-17 C4D 0.060 +6CO plan-17 C1D 0.060 +6CO plan-18 FE 0.060 +6CO plan-18 NA 0.060 +6CO plan-18 C1A 0.060 +6CO plan-18 C4A 0.060 +6CO plan-19 FE 0.060 +6CO plan-19 NC 0.060 +6CO plan-19 C4C 0.060 +6CO plan-19 C1C 0.060 +6CO plan-20 FE 0.060 +6CO plan-20 NB 0.060 +6CO plan-20 C1B 0.060 +6CO plan-20 C4B 0.060 +6CO plan-1 C1 0.020 +6CO plan-1 C2 0.020 +6CO plan-1 C3 0.020 +6CO plan-1 C4 0.020 +6CO plan-1 C5 0.020 +6CO plan-1 C6 0.020 +6CO plan-1 H1 0.020 +6CO plan-1 H2 0.020 +6CO plan-1 H3 0.020 +6CO plan-1 H37 0.020 +6CO plan-1 H6 0.020 +6CO plan-2 C1D 0.020 +6CO plan-2 C2D 0.020 +6CO plan-2 C3D 0.020 +6CO plan-2 C4D 0.020 +6CO plan-2 CAD 0.020 +6CO plan-2 CHA 0.020 +6CO plan-2 CHD 0.020 +6CO plan-2 CMD 0.020 +6CO plan-2 ND 0.020 +6CO plan-3 C1B 0.020 +6CO plan-3 C2B 0.020 +6CO plan-3 C3B 0.020 +6CO plan-3 C4B 0.020 +6CO plan-3 CAB 0.020 +6CO plan-3 CHB 0.020 6CO plan-3 CHC 0.020 -6CO plan-3 CHD 0.020 -6CO plan-3 CMC 0.020 -6CO plan-3 NC 0.020 -6CO plan-4 C1A 0.020 -6CO plan-4 C2A 0.020 -6CO plan-4 C3A 0.020 -6CO plan-4 C4A 0.020 -6CO plan-4 CAA 0.020 -6CO plan-4 CHA 0.020 -6CO plan-4 CHB 0.020 -6CO plan-4 CMA 0.020 -6CO plan-4 NA 0.020 -6CO plan-5 C3 0.020 -6CO plan-5 C4 0.020 -6CO plan-5 C5 0.020 -6CO plan-5 H1 0.020 -6CO plan-6 C4 0.020 -6CO plan-6 C5 0.020 -6CO plan-6 C6 0.020 -6CO plan-6 H2 0.020 -6CO plan-7 C1 0.020 -6CO plan-7 C5 0.020 -6CO plan-7 C6 0.020 -6CO plan-7 H3 0.020 -6CO plan-8 C3B 0.020 -6CO plan-8 CAB 0.020 -6CO plan-8 CBB 0.020 -6CO plan-8 H4 0.020 -6CO plan-9 C3C 0.020 -6CO plan-9 CAC 0.020 -6CO plan-9 CBC 0.020 -6CO plan-9 H5 0.020 -6CO plan-10 C1 0.020 -6CO plan-10 C2 0.020 -6CO plan-10 C3 0.020 -6CO plan-10 H6 0.020 -6CO plan-11 CBD 0.020 -6CO plan-11 CGD 0.020 -6CO plan-11 O1D 0.020 -6CO plan-11 O2D 0.020 -6CO plan-12 C1A 0.020 -6CO plan-12 C4D 0.020 -6CO plan-12 CHA 0.020 -6CO plan-12 H17 0.020 -6CO plan-13 C1D 0.020 -6CO plan-13 C4C 0.020 -6CO plan-13 CHD 0.020 -6CO plan-13 H18 0.020 -6CO plan-14 CAB 0.020 -6CO plan-14 CBB 0.020 -6CO plan-14 H19 0.020 -6CO plan-14 H20 0.020 -6CO plan-15 C1B 0.020 -6CO plan-15 C4A 0.020 -6CO plan-15 CHB 0.020 -6CO plan-15 H24 0.020 -6CO plan-16 CAC 0.020 -6CO plan-16 CBC 0.020 -6CO plan-16 H25 0.020 -6CO plan-16 H26 0.020 -6CO plan-17 C1C 0.020 -6CO plan-17 C4B 0.020 -6CO plan-17 CHC 0.020 -6CO plan-17 H30 0.020 -6CO plan-18 CBA 0.020 -6CO plan-18 CGA 0.020 -6CO plan-18 O1A 0.020 -6CO plan-18 O2A 0.020 -6CO plan-19 C2 0.020 -6CO plan-19 C3 0.020 -6CO plan-19 C4 0.020 -6CO plan-19 H37 0.020 +6CO plan-3 CMB 0.020 +6CO plan-3 NB 0.020 +6CO plan-4 C1C 0.020 +6CO plan-4 C2C 0.020 +6CO plan-4 C3C 0.020 +6CO plan-4 C4C 0.020 +6CO plan-4 CAC 0.020 +6CO plan-4 CHC 0.020 +6CO plan-4 CHD 0.020 +6CO plan-4 CMC 0.020 +6CO plan-4 NC 0.020 +6CO plan-5 C1A 0.020 +6CO plan-5 C2A 0.020 +6CO plan-5 C3A 0.020 +6CO plan-5 C4A 0.020 +6CO plan-5 CAA 0.020 +6CO plan-5 CHA 0.020 +6CO plan-5 CHB 0.020 +6CO plan-5 CMA 0.020 +6CO plan-5 NA 0.020 +6CO plan-6 C3B 0.020 +6CO plan-6 CAB 0.020 +6CO plan-6 CBB 0.020 +6CO plan-6 H4 0.020 +6CO plan-7 C3C 0.020 +6CO plan-7 CAC 0.020 +6CO plan-7 CBC 0.020 +6CO plan-7 H5 0.020 +6CO plan-8 CBD 0.020 +6CO plan-8 CGD 0.020 +6CO plan-8 O1D 0.020 +6CO plan-8 O2D 0.020 +6CO plan-9 C1A 0.020 +6CO plan-9 C4D 0.020 +6CO plan-9 CHA 0.020 +6CO plan-9 H17 0.020 +6CO plan-10 C1D 0.020 +6CO plan-10 C4C 0.020 +6CO plan-10 CHD 0.020 +6CO plan-10 H18 0.020 +6CO plan-11 CAB 0.020 +6CO plan-11 CBB 0.020 +6CO plan-11 H19 0.020 +6CO plan-11 H20 0.020 +6CO plan-12 C1B 0.020 +6CO plan-12 C4A 0.020 +6CO plan-12 CHB 0.020 +6CO plan-12 H24 0.020 +6CO plan-13 CAC 0.020 +6CO plan-13 CBC 0.020 +6CO plan-13 H25 0.020 +6CO plan-13 H26 0.020 +6CO plan-14 C1C 0.020 +6CO plan-14 C4B 0.020 +6CO plan-14 CHC 0.020 +6CO plan-14 H30 0.020 +6CO plan-15 CBA 0.020 +6CO plan-15 CGA 0.020 +6CO plan-15 O1A 0.020 +6CO plan-15 O2A 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -6CO ring-1 C4 NO -6CO ring-1 C5 NO -6CO ring-1 C6 NO -6CO ring-1 C2 NO -6CO ring-1 C1 NO -6CO ring-1 C3 NO +6CO ring-1 C4 YES +6CO ring-1 C5 YES +6CO ring-1 C6 YES +6CO ring-1 C2 YES +6CO ring-1 C1 YES +6CO ring-1 C3 YES 6CO ring-2 C3D YES 6CO ring-2 C2D YES 6CO ring-2 C4D YES @@ -687,14 +679,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6CO acedrg 289 "dictionary generator" -6CO acedrg_database 12 "data source" -6CO rdkit 2019.09.1 "Chemoinformatics tool" -6CO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6CO servalcat 0.4.62 'optimization tool' +6CO acedrg 311 'dictionary generator' +6CO 'acedrg_database' 12 'data source' +6CO rdkit 2019.09.1 'Chemoinformatics tool' +6CO servalcat 0.4.93 'optimization tool' +6CO metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6CQ.cif b/6/6CQ.cif index cae9a131a2..4950a2e59e 100644 --- a/6/6CQ.cif +++ b/6/6CQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 6CQ 6CQ . NON-POLYMER 86 49 . data_comp_6CQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,105 +20,105 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6CQ FE FE FE FE 3.00 -0.926 -1.935 -15.624 -6CQ C1 C1 C CSP -1 -1.020 -1.221 -17.326 -6CQ C2 C2 C CR16 0 -0.919 0.174 -17.492 -6CQ C3 C3 C CR6 0 -0.378 0.731 -18.653 -6CQ C4 C4 C CR16 0 -0.111 -0.120 -19.720 -6CQ C5 C5 C CR16 0 -0.370 -1.489 -19.630 -6CQ C6 C6 C CR16 0 -0.854 -2.022 -18.448 -6CQ C7 C7 C CH3 0 -0.106 2.216 -18.755 -6CQ O2D O2D O O 0 3.570 -8.089 -19.327 -6CQ CGD CGD C C 0 2.362 -8.083 -19.010 -6CQ O1D O1D O OC -1 1.620 -9.086 -19.063 -6CQ CBD CBD C CH2 0 1.756 -6.768 -18.528 -6CQ CAD CAD C CH2 0 2.006 -6.454 -17.056 -6CQ C3D C3D C CR5 0 1.707 -5.023 -16.688 -6CQ C2D C2D C CR5 0 2.590 -3.980 -16.677 -6CQ CMD CMD C CH3 0 4.057 -4.059 -17.014 -6CQ C4D C4D C CR5 0 0.480 -4.527 -16.297 -6CQ CHA CHA C C1 0 -0.740 -5.206 -16.209 -6CQ ND ND N NRD5 0 0.593 -3.195 -16.072 -6CQ C1D C1D C CR5 0 1.889 -2.860 -16.304 -6CQ CHD CHD C C1 0 2.356 -1.553 -16.117 -6CQ NB NB N NRD5 0 -2.432 -0.791 -14.908 -6CQ C4B C4B C CR5 0 -2.302 0.342 -14.114 -6CQ C3B C3B C CR5 0 -3.503 1.043 -14.072 -6CQ CAB CAB C C1 0 -3.720 2.300 -13.315 -6CQ CBB CBB C C2 0 -4.515 3.322 -13.538 -6CQ C2B C2B C CR5 0 -4.431 0.234 -14.774 -6CQ CMB CMB C CH3 0 -5.894 0.525 -14.962 -6CQ C1B C1B C CR5 0 -3.732 -0.857 -15.285 -6CQ CHB CHB C C1 0 -4.226 -1.922 -16.053 -6CQ NC NC N NRD5 -1 0.449 -0.630 -14.899 -6CQ C4C C4C C CR5 0 1.745 -0.508 -15.385 -6CQ C3C C3C C CR5 0 2.288 0.717 -15.010 -6CQ CAC CAC C C1 0 3.627 1.178 -15.433 -6CQ CBC CBC C C2 0 4.049 2.349 -15.843 -6CQ C2C C2C C CR5 0 1.252 1.394 -14.318 -6CQ CMC CMC C CH3 0 1.328 2.758 -13.687 -6CQ C1C C1C C CR5 0 0.189 0.504 -14.203 -6CQ CHC CHC C C1 0 -1.050 0.752 -13.610 -6CQ NA NA N NRD5 -1 -2.297 -3.371 -16.009 -6CQ C1A C1A C CR5 0 -2.012 -4.648 -16.361 -6CQ C4A C4A C CR5 0 -3.596 -3.145 -16.339 -6CQ C3A C3A C CR5 0 -4.113 -4.267 -16.940 -6CQ CMA CMA C CH3 0 -5.510 -4.445 -17.476 -6CQ C2A C2A C CR5 0 -3.114 -5.201 -16.981 -6CQ CAA CAA C CH2 0 -3.200 -6.590 -17.563 -6CQ CBA CBA C CH2 0 -3.737 -7.658 -16.615 -6CQ CGA CGA C C 0 -2.740 -8.143 -15.566 -6CQ O1A O1A O OC -1 -2.837 -7.683 -14.408 -6CQ O2A O2A O O 0 -1.878 -8.974 -15.917 -6CQ H1 H1 H H 0 -1.184 0.760 -16.786 -6CQ H2 H2 H H 0 0.240 0.221 -20.526 -6CQ H3 H3 H H 0 -0.208 -2.086 -20.420 -6CQ H4 H4 H H 0 -1.050 -2.939 -18.418 -6CQ H5 H5 H H 0 -0.696 2.702 -18.156 -6CQ H6 H6 H H 0 -0.262 2.517 -19.665 -6CQ H7 H7 H H 0 0.818 2.395 -18.512 -6CQ H9 H9 H H 0 0.784 -6.795 -18.685 -6CQ H10 H10 H H 0 2.123 -6.035 -19.075 -6CQ H11 H11 H H 0 2.940 -6.666 -16.841 -6CQ H12 H12 H H 0 1.453 -7.054 -16.509 -6CQ H13 H13 H H 0 4.383 -3.189 -17.292 -6CQ H14 H14 H H 0 4.198 -4.688 -17.739 -6CQ H15 H15 H H 0 4.555 -4.352 -16.233 -6CQ H16 H16 H H 0 -0.699 -6.151 -16.221 -6CQ H17 H17 H H 0 3.221 -1.366 -16.453 -6CQ H18 H18 H H 0 -3.122 2.452 -12.601 -6CQ H19 H19 H H 0 -4.504 4.061 -12.952 -6CQ H20 H20 H H 0 -5.106 3.313 -14.272 -6CQ H21 H21 H H 0 -6.232 1.014 -14.194 -6CQ H22 H22 H H 0 -6.389 -0.306 -15.048 -6CQ H23 H23 H H 0 -6.020 1.058 -15.763 -6CQ H24 H24 H H 0 -5.115 -1.828 -16.364 -6CQ H25 H25 H H 0 4.275 0.499 -15.538 -6CQ H26 H26 H H 0 4.948 2.459 -16.104 -6CQ H27 H27 H H 0 3.461 3.085 -15.864 -6CQ H28 H28 H H 0 0.462 3.194 -13.741 -6CQ H29 H29 H H 0 1.981 3.303 -14.147 -6CQ H30 H30 H H 0 1.584 2.670 -12.755 -6CQ H31 H31 H H 0 -1.069 1.404 -12.925 -6CQ H32 H32 H H 0 -6.114 -3.817 -17.048 -6CQ H33 H33 H H 0 -5.822 -5.346 -17.295 -6CQ H34 H34 H H 0 -5.513 -4.290 -18.434 -6CQ H35 H35 H H 0 -2.308 -6.867 -17.867 -6CQ H36 H36 H H 0 -3.765 -6.573 -18.367 -6CQ H37 H37 H H 0 -4.031 -8.433 -17.147 -6CQ H38 H38 H H 0 -4.530 -7.301 -16.152 +6CQ FE FE FE FE 3.00 -0.937 -1.879 -15.650 +6CQ C1 C1 C CR6 -1 -0.957 -1.135 -17.366 +6CQ C2 C2 C CR16 0 -1.021 0.253 -17.543 +6CQ C3 C3 C CR6 0 -1.039 0.810 -18.815 +6CQ C4 C4 C CR16 0 -0.985 -0.030 -19.912 +6CQ C5 C5 C CR16 0 -0.921 -1.400 -19.762 +6CQ C6 C6 C CR16 0 -0.907 -1.948 -18.505 +6CQ C7 C7 C CH3 0 -1.106 2.312 -18.994 +6CQ O2D O2D O O 0 3.745 -7.859 -19.644 +6CQ CGD CGD C C 0 2.574 -7.895 -19.210 +6CQ O1D O1D O OC -1 1.873 -8.928 -19.176 +6CQ CBD CBD C CH2 0 1.961 -6.598 -18.690 +6CQ CAD CAD C CH2 0 1.995 -6.443 -17.172 +6CQ C3D C3D C CR5 0 1.699 -5.041 -16.700 +6CQ C2D C2D C CR5 0 2.609 -4.050 -16.478 +6CQ CMD CMD C CH3 0 4.106 -4.183 -16.606 +6CQ C4D C4D C CR5 0 0.449 -4.503 -16.460 +6CQ CHA CHA C C1 0 -0.782 -5.152 -16.578 +6CQ ND ND N NRD5 1 0.575 -3.203 -16.067 +6CQ C1D C1D C CR5 0 1.913 -2.941 -16.062 +6CQ CHD CHD C C1 0 2.443 -1.697 -15.720 +6CQ NB NB N NRD5 1 -2.452 -0.687 -14.943 +6CQ C4B C4B C CR5 0 -2.340 0.509 -14.238 +6CQ C3B C3B C CR5 0 -3.592 1.073 -13.987 +6CQ CAB CAB C C1 0 -3.817 2.372 -13.280 +6CQ CBB CBB C C2 0 -4.848 3.176 -13.120 +6CQ C2B C2B C CR5 0 -4.513 0.172 -14.574 +6CQ CMB CMB C CH3 0 -6.011 0.309 -14.567 +6CQ C1B C1B C CR5 0 -3.783 -0.869 -15.145 +6CQ CHB CHB C C1 0 -4.305 -1.994 -15.783 +6CQ NC NC N NRD5 -1 0.444 -0.551 -14.908 +6CQ C4C C4C C CR5 0 1.823 -0.595 -15.097 +6CQ C3C C3C C CR5 0 2.455 0.507 -14.523 +6CQ CAC CAC C C1 0 3.931 0.756 -14.558 +6CQ CBC CBC C C2 0 4.745 1.599 -13.957 +6CQ C2C C2C C CR5 0 1.398 1.294 -14.005 +6CQ CMC CMC C CH3 0 1.545 2.619 -13.306 +6CQ C1C C1C C CR5 0 0.205 0.607 -14.233 +6CQ CHC CHC C C1 0 -1.080 1.036 -13.885 +6CQ NA NA N NRD5 -1 -2.315 -3.336 -16.096 +6CQ C1A C1A C CR5 0 -2.069 -4.620 -16.484 +6CQ C4A C4A C CR5 0 -3.669 -3.191 -16.111 +6CQ C3A C3A C CR5 0 -4.260 -4.359 -16.528 +6CQ CMA CMA C CH3 0 -5.737 -4.620 -16.680 +6CQ C2A C2A C CR5 0 -3.264 -5.265 -16.746 +6CQ CAA CAA C CH2 0 -3.435 -6.689 -17.214 +6CQ CBA CBA C CH2 0 -3.642 -7.718 -16.105 +6CQ CGA CGA C C 0 -2.419 -7.980 -15.229 +6CQ O1A O1A O OC -1 -2.377 -7.440 -14.103 +6CQ O2A O2A O O 0 -1.522 -8.721 -15.683 +6CQ H1 H1 H H 0 -1.057 0.829 -16.806 +6CQ H2 H2 H H 0 -0.995 0.344 -20.779 +6CQ H3 H3 H H 0 -0.887 -1.954 -20.526 +6CQ H4 H4 H H 0 -0.863 -2.880 -18.424 +6CQ H5 H5 H H 0 -1.595 2.711 -18.253 +6CQ H6 H6 H H 0 -1.561 2.525 -19.827 +6CQ H7 H7 H H 0 -0.206 2.677 -19.018 +6CQ H9 H9 H H 0 1.025 -6.551 -18.992 +6CQ H10 H10 H H 0 2.442 -5.840 -19.096 +6CQ H11 H11 H H 0 2.877 -6.725 -16.846 +6CQ H12 H12 H H 0 1.346 -7.066 -16.778 +6CQ H13 H13 H H 0 4.495 -3.333 -16.866 +6CQ H14 H14 H H 0 4.328 -4.841 -17.283 +6CQ H15 H15 H H 0 4.481 -4.459 -15.754 +6CQ H16 H16 H H 0 -0.741 -6.088 -16.711 +6CQ H17 H17 H H 0 3.338 -1.551 -15.989 +6CQ H18 H18 H H 0 -3.068 2.708 -12.816 +6CQ H19 H19 H H 0 -4.759 3.948 -12.586 +6CQ H20 H20 H H 0 -5.664 3.002 -13.557 +6CQ H21 H21 H H 0 -6.296 0.741 -13.746 +6CQ H22 H22 H H 0 -6.428 -0.566 -14.616 +6CQ H23 H23 H H 0 -6.294 0.843 -15.326 +6CQ H24 H24 H H 0 -5.196 -1.912 -16.091 +6CQ H25 H25 H H 0 4.415 0.205 -15.151 +6CQ H26 H26 H H 0 5.664 1.592 -14.170 +6CQ H27 H27 H H 0 4.422 2.190 -13.298 +6CQ H28 H28 H H 0 0.742 3.151 -13.424 +6CQ H29 H29 H H 0 2.294 3.106 -13.682 +6CQ H30 H30 H H 0 1.698 2.473 -12.359 +6CQ H31 H31 H H 0 -1.109 1.768 -13.288 +6CQ H32 H32 H H 0 -6.244 -4.013 -16.118 +6CQ H33 H33 H H 0 -5.944 -5.530 -16.414 +6CQ H34 H34 H H 0 -5.997 -4.490 -17.607 +6CQ H35 H35 H H 0 -2.649 -6.955 -17.740 +6CQ H36 H36 H H 0 -4.197 -6.741 -17.832 +6CQ H37 H37 H H 0 -3.919 -8.570 -16.514 +6CQ H38 H38 H H 0 -4.380 -7.415 -15.528 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -6CQ C1 C[6](C[6]C[6]H)2{1|C<3>,1|C<4>,1|H<1>} -6CQ C2 C[6](C[6]C[6]C)(C[6]C[6])(H){1|C<3>,2|H<1>} -6CQ C3 C[6](C[6]C[6]H)2(CH3){1|C<3>,1|H<1>} -6CQ C4 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<2>,2|H<1>} -6CQ C5 C[6](C[6]C[6]H)2(H){1|C<3>,1|C<4>} -6CQ C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -6CQ C7 C(C[6]C[6]2)(H)3 +6CQ C1 C[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} +6CQ C2 C[6a](C[6a]C[6a]C)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +6CQ C3 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,1|H<1>} +6CQ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<2>,2|H<1>} +6CQ C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>} +6CQ C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +6CQ C7 C(C[6a]C[6a]2)(H)3 6CQ O2D O(CCO) 6CQ CGD C(CCHH)(O)2 6CQ O1D O(CCO) @@ -162,13 +161,13 @@ _chem_comp_acedrg.atom_type 6CQ CGA C(CCHH)(O)2 6CQ O1A O(CCO) 6CQ O2A O(CCO) -6CQ H1 H(C[6]C[6]2) -6CQ H2 H(C[6]C[6]2) -6CQ H3 H(C[6]C[6]2) -6CQ H4 H(C[6]C[6]2) -6CQ H5 H(CC[6]HH) -6CQ H6 H(CC[6]HH) -6CQ H7 H(CC[6]HH) +6CQ H1 H(C[6a]C[6a]2) +6CQ H2 H(C[6a]C[6a]2) +6CQ H3 H(C[6a]C[6a]2) +6CQ H4 H(C[6a]C[6a]2) +6CQ H5 H(CC[6a]HH) +6CQ H6 H(CC[6a]HH) +6CQ H7 H(CC[6a]HH) 6CQ H9 H(CCCH) 6CQ H10 H(CCCH) 6CQ H11 H(CC[5a]CH) @@ -210,23 +209,23 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6CQ C1 FE SING n 1.76 0.04 1.76 0.04 -6CQ NA FE SING n 1.99 0.03 1.99 0.03 -6CQ ND FE SING n 1.99 0.03 1.99 0.03 -6CQ FE NB SING n 1.99 0.03 1.99 0.03 -6CQ FE NC SING n 1.99 0.03 1.99 0.03 +6CQ C1 FE SINGLE n 1.76 0.04 1.76 0.04 +6CQ NA FE SINGLE n 1.99 0.03 1.99 0.03 +6CQ ND FE SINGLE n 1.99 0.03 1.99 0.03 +6CQ FE NB SINGLE n 1.99 0.03 1.99 0.03 +6CQ FE NC SINGLE n 1.99 0.03 1.99 0.03 6CQ O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 -6CQ C4 C5 DOUBLE n 1.381 0.0200 1.381 0.0200 -6CQ C3 C4 SINGLE n 1.384 0.0100 1.384 0.0100 +6CQ C4 C5 DOUBLE y 1.383 0.0130 1.383 0.0130 +6CQ C3 C4 SINGLE y 1.384 0.0143 1.384 0.0143 6CQ CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 6CQ CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 -6CQ C5 C6 SINGLE n 1.369 0.0200 1.369 0.0200 +6CQ C5 C6 SINGLE y 1.372 0.0133 1.372 0.0133 6CQ CBD CAD SINGLE n 1.526 0.0100 1.526 0.0100 -6CQ C3 C7 SINGLE n 1.510 0.0100 1.510 0.0100 -6CQ C2 C3 DOUBLE n 1.389 0.0100 1.389 0.0100 -6CQ C1 C6 DOUBLE n 1.363 0.0200 1.363 0.0200 +6CQ C3 C7 SINGLE n 1.508 0.0181 1.508 0.0181 +6CQ C2 C3 DOUBLE y 1.387 0.0100 1.387 0.0100 +6CQ C1 C6 DOUBLE y 1.391 0.0200 1.391 0.0200 6CQ CAD C3D SINGLE n 1.502 0.0100 1.502 0.0100 -6CQ C1 C2 SINGLE n 1.384 0.0200 1.384 0.0200 +6CQ C1 C2 SINGLE y 1.391 0.0200 1.391 0.0200 6CQ C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 6CQ CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 6CQ C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 @@ -268,13 +267,13 @@ _chem_comp_bond.value_dist_esd 6CQ C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 6CQ C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 6CQ CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 -6CQ C2 H1 SINGLE n 1.085 0.0150 0.954 0.0200 -6CQ C4 H2 SINGLE n 1.085 0.0150 0.941 0.0200 -6CQ C5 H3 SINGLE n 1.085 0.0150 1.003 0.0200 -6CQ C6 H4 SINGLE n 1.085 0.0150 0.942 0.0200 -6CQ C7 H5 SINGLE n 1.092 0.0100 0.971 0.0157 -6CQ C7 H6 SINGLE n 1.092 0.0100 0.971 0.0157 -6CQ C7 H7 SINGLE n 1.092 0.0100 0.971 0.0157 +6CQ C2 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +6CQ C4 H2 SINGLE n 1.085 0.0150 0.944 0.0143 +6CQ C5 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +6CQ C6 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +6CQ C7 H5 SINGLE n 1.092 0.0100 0.972 0.0144 +6CQ C7 H6 SINGLE n 1.092 0.0100 0.972 0.0144 +6CQ C7 H7 SINGLE n 1.092 0.0100 0.972 0.0144 6CQ CBD H9 SINGLE n 1.092 0.0100 0.985 0.0125 6CQ CBD H10 SINGLE n 1.092 0.0100 0.985 0.0125 6CQ CAD H11 SINGLE n 1.092 0.0100 0.983 0.0149 @@ -313,168 +312,178 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6CQ C6 C1 C2 120.436 3.00 -6CQ C3 C2 C1 120.945 2.04 -6CQ C3 C2 H1 118.116 3.00 -6CQ C1 C2 H1 120.939 3.00 -6CQ C4 C3 C7 121.024 3.00 -6CQ C4 C3 C2 118.003 1.50 -6CQ C7 C3 C2 120.972 1.65 -6CQ C5 C4 C3 120.586 2.05 -6CQ C5 C4 H2 119.830 3.00 -6CQ C3 C4 H2 119.585 3.00 -6CQ C4 C5 C6 120.020 3.00 -6CQ C4 C5 H3 120.028 3.00 -6CQ C6 C5 H3 119.951 3.00 -6CQ C5 C6 C1 120.009 3.00 -6CQ C5 C6 H4 119.661 3.00 -6CQ C1 C6 H4 120.330 3.00 -6CQ C3 C7 H5 109.544 1.50 -6CQ C3 C7 H6 109.544 1.50 -6CQ C3 C7 H7 109.544 1.50 -6CQ H5 C7 H6 109.274 3.00 -6CQ H5 C7 H7 109.274 3.00 -6CQ H6 C7 H7 109.274 3.00 -6CQ O2D CGD O1D 124.063 1.82 -6CQ O2D CGD CBD 117.968 3.00 -6CQ O1D CGD CBD 117.968 3.00 -6CQ CGD CBD CAD 114.716 3.00 -6CQ CGD CBD H9 108.586 1.50 -6CQ CGD CBD H10 108.586 1.50 -6CQ CAD CBD H9 108.790 1.50 -6CQ CAD CBD H10 108.790 1.50 -6CQ H9 CBD H10 107.505 1.50 -6CQ CBD CAD C3D 113.932 3.00 -6CQ CBD CAD H11 108.631 1.50 -6CQ CBD CAD H12 108.631 1.50 -6CQ C3D CAD H11 109.001 1.50 -6CQ C3D CAD H12 109.001 1.50 -6CQ H11 CAD H12 107.419 2.31 -6CQ CAD C3D C4D 125.377 3.00 -6CQ CAD C3D C2D 125.990 1.50 -6CQ C4D C3D C2D 108.632 3.00 -6CQ C3D C2D CMD 124.744 3.00 -6CQ C3D C2D C1D 108.632 3.00 -6CQ CMD C2D C1D 126.624 1.50 -6CQ C2D CMD H13 109.572 1.50 -6CQ C2D CMD H14 109.572 1.50 -6CQ C2D CMD H15 109.572 1.50 -6CQ H13 CMD H14 109.322 1.87 -6CQ H13 CMD H15 109.322 1.87 -6CQ H14 CMD H15 109.322 1.87 -6CQ C3D C4D CHA 128.506 3.00 -6CQ C3D C4D ND 108.743 1.50 -6CQ CHA C4D ND 122.751 3.00 -6CQ C1A CHA C4D 124.237 3.00 -6CQ C1A CHA H16 117.882 3.00 -6CQ C4D CHA H16 117.882 3.00 -6CQ C4D ND C1D 105.249 3.00 -6CQ C2D C1D ND 108.743 1.50 -6CQ C2D C1D CHD 128.506 3.00 -6CQ ND C1D CHD 122.751 3.00 -6CQ C1D CHD C4C 124.237 3.00 -6CQ C1D CHD H17 117.882 3.00 -6CQ C4C CHD H17 117.882 3.00 -6CQ C1B NB C4B 105.796 3.00 -6CQ NB C4B C3B 109.294 2.29 -6CQ NB C4B CHC 121.757 3.00 -6CQ C3B C4B CHC 128.949 3.00 -6CQ C2B C3B C4B 107.432 3.00 -6CQ C2B C3B CAB 125.770 3.00 -6CQ C4B C3B CAB 126.798 3.00 -6CQ C3B CAB CBB 127.109 3.00 -6CQ C3B CAB H18 116.019 1.61 -6CQ CBB CAB H18 116.872 2.59 -6CQ CAB CBB H19 119.970 1.50 -6CQ CAB CBB H20 119.970 1.50 -6CQ H19 CBB H20 120.061 1.50 -6CQ C1B C2B CMB 126.778 1.50 -6CQ C1B C2B C3B 108.186 3.00 -6CQ CMB C2B C3B 125.036 3.00 -6CQ C2B CMB H21 109.572 1.50 -6CQ C2B CMB H22 109.572 1.50 -6CQ C2B CMB H23 109.572 1.50 -6CQ H21 CMB H22 109.322 1.87 -6CQ H21 CMB H23 109.322 1.87 -6CQ H22 CMB H23 109.322 1.87 -6CQ CHB C1B NB 122.477 3.00 -6CQ CHB C1B C2B 128.232 3.00 -6CQ NB C1B C2B 109.291 1.50 -6CQ C4A CHB C1B 124.237 3.00 -6CQ C4A CHB H24 117.882 3.00 -6CQ C1B CHB H24 117.882 3.00 -6CQ C4C NC C1C 105.796 3.00 -6CQ CHD C4C NC 121.757 3.00 -6CQ CHD C4C C3C 128.949 3.00 -6CQ NC C4C C3C 109.294 2.29 -6CQ C4C C3C CAC 126.798 3.00 -6CQ C4C C3C C2C 107.432 3.00 -6CQ CAC C3C C2C 125.770 3.00 -6CQ CBC CAC C3C 127.109 3.00 -6CQ CBC CAC H25 116.872 2.59 -6CQ C3C CAC H25 116.019 1.61 -6CQ CAC CBC H26 119.970 1.50 -6CQ CAC CBC H27 119.970 1.50 -6CQ H26 CBC H27 120.061 1.50 -6CQ C3C C2C C1C 108.186 3.00 -6CQ C3C C2C CMC 125.036 3.00 -6CQ C1C C2C CMC 126.778 1.50 -6CQ C2C CMC H28 109.572 1.50 -6CQ C2C CMC H29 109.572 1.50 -6CQ C2C CMC H30 109.572 1.50 -6CQ H28 CMC H29 109.322 1.87 -6CQ H28 CMC H30 109.322 1.87 -6CQ H29 CMC H30 109.322 1.87 -6CQ NC C1C C2C 109.291 1.50 -6CQ NC C1C CHC 122.477 3.00 -6CQ C2C C1C CHC 128.232 3.00 -6CQ C1C CHC C4B 124.237 3.00 -6CQ C1C CHC H31 117.882 3.00 -6CQ C4B CHC H31 117.882 3.00 -6CQ C1A NA C4A 105.249 3.00 -6CQ C2A C1A CHA 128.506 3.00 -6CQ C2A C1A NA 108.743 1.50 -6CQ CHA C1A NA 122.751 3.00 -6CQ C3A C4A NA 108.743 1.50 -6CQ C3A C4A CHB 128.506 3.00 -6CQ NA C4A CHB 122.751 3.00 -6CQ C2A C3A CMA 124.744 3.00 -6CQ C2A C3A C4A 108.632 3.00 -6CQ CMA C3A C4A 126.624 1.50 -6CQ C3A CMA H32 109.572 1.50 -6CQ C3A CMA H33 109.572 1.50 -6CQ C3A CMA H34 109.572 1.50 -6CQ H32 CMA H33 109.322 1.87 -6CQ H32 CMA H34 109.322 1.87 -6CQ H33 CMA H34 109.322 1.87 -6CQ CAA C2A C1A 125.377 3.00 -6CQ CAA C2A C3A 125.990 1.50 -6CQ C1A C2A C3A 108.632 3.00 -6CQ C2A CAA CBA 113.932 3.00 -6CQ C2A CAA H35 109.001 1.50 -6CQ C2A CAA H36 109.001 1.50 -6CQ CBA CAA H35 108.631 1.50 -6CQ CBA CAA H36 108.631 1.50 -6CQ H35 CAA H36 107.419 2.31 -6CQ CAA CBA CGA 114.716 3.00 -6CQ CAA CBA H37 108.790 1.50 -6CQ CAA CBA H38 108.790 1.50 -6CQ CGA CBA H37 108.586 1.50 -6CQ CGA CBA H38 108.586 1.50 -6CQ H37 CBA H38 107.505 1.50 -6CQ CBA CGA O2A 117.968 3.00 -6CQ CBA CGA O1A 117.968 3.00 -6CQ O2A CGA O1A 124.063 1.82 -6CQ ND FE NC 89.928 5.674 -6CQ ND FE NA 89.928 5.674 -6CQ ND FE C1 90.521 3.746 -6CQ ND FE NB 175.096 7.507 -6CQ NC FE NA 175.096 7.507 -6CQ NC FE C1 90.521 3.746 -6CQ NC FE NB 89.928 5.674 -6CQ NA FE C1 90.521 3.746 -6CQ NA FE NB 89.928 5.674 -6CQ C1 FE NB 90.521 3.746 +6CQ FE C1 C6 119.9165 5.0 +6CQ FE C1 C2 119.9165 5.0 +6CQ FE NA C1A 127.3755 5.0 +6CQ FE NA C4A 127.3755 5.0 +6CQ FE ND C4D 127.3755 5.0 +6CQ FE ND C1D 127.3755 5.0 +6CQ FE NB C1B 127.1020 5.0 +6CQ FE NB C4B 127.1020 5.0 +6CQ FE NC C4C 127.1020 5.0 +6CQ FE NC C1C 127.1020 5.0 +6CQ C6 C1 C2 120.167 3.00 +6CQ C3 C2 C1 120.167 1.50 +6CQ C3 C2 H1 119.020 1.50 +6CQ C1 C2 H1 120.813 1.50 +6CQ C4 C3 C7 120.775 1.75 +6CQ C4 C3 C2 118.725 1.50 +6CQ C7 C3 C2 120.500 2.92 +6CQ C5 C4 C3 121.267 1.55 +6CQ C5 C4 H2 119.516 1.50 +6CQ C3 C4 H2 119.217 1.50 +6CQ C4 C5 C6 119.508 1.50 +6CQ C4 C5 H3 119.924 1.50 +6CQ C6 C5 H3 120.568 1.50 +6CQ C5 C6 C1 120.167 1.50 +6CQ C5 C6 H4 119.219 1.50 +6CQ C1 C6 H4 120.615 1.50 +6CQ C3 C7 H5 109.565 1.50 +6CQ C3 C7 H6 109.565 1.50 +6CQ C3 C7 H7 109.565 1.50 +6CQ H5 C7 H6 109.334 1.91 +6CQ H5 C7 H7 109.334 1.91 +6CQ H6 C7 H7 109.334 1.91 +6CQ O2D CGD O1D 124.063 1.82 +6CQ O2D CGD CBD 117.968 3.00 +6CQ O1D CGD CBD 117.968 3.00 +6CQ CGD CBD CAD 114.716 3.00 +6CQ CGD CBD H9 108.586 1.50 +6CQ CGD CBD H10 108.586 1.50 +6CQ CAD CBD H9 108.790 1.50 +6CQ CAD CBD H10 108.790 1.50 +6CQ H9 CBD H10 107.505 1.50 +6CQ CBD CAD C3D 113.932 3.00 +6CQ CBD CAD H11 108.631 1.50 +6CQ CBD CAD H12 108.631 1.50 +6CQ C3D CAD H11 109.001 1.50 +6CQ C3D CAD H12 109.001 1.50 +6CQ H11 CAD H12 107.419 2.31 +6CQ CAD C3D C4D 125.377 3.00 +6CQ CAD C3D C2D 125.990 1.50 +6CQ C4D C3D C2D 108.632 3.00 +6CQ C3D C2D CMD 124.744 3.00 +6CQ C3D C2D C1D 108.632 3.00 +6CQ CMD C2D C1D 126.624 1.50 +6CQ C2D CMD H13 109.572 1.50 +6CQ C2D CMD H14 109.572 1.50 +6CQ C2D CMD H15 109.572 1.50 +6CQ H13 CMD H14 109.322 1.87 +6CQ H13 CMD H15 109.322 1.87 +6CQ H14 CMD H15 109.322 1.87 +6CQ C3D C4D CHA 128.506 3.00 +6CQ C3D C4D ND 108.743 1.50 +6CQ CHA C4D ND 122.751 3.00 +6CQ C1A CHA C4D 124.237 3.00 +6CQ C1A CHA H16 117.882 3.00 +6CQ C4D CHA H16 117.882 3.00 +6CQ C4D ND C1D 105.249 3.00 +6CQ C2D C1D ND 108.743 1.50 +6CQ C2D C1D CHD 128.506 3.00 +6CQ ND C1D CHD 122.751 3.00 +6CQ C1D CHD C4C 124.237 3.00 +6CQ C1D CHD H17 117.882 3.00 +6CQ C4C CHD H17 117.882 3.00 +6CQ C1B NB C4B 105.796 3.00 +6CQ NB C4B C3B 109.294 2.29 +6CQ NB C4B CHC 121.757 3.00 +6CQ C3B C4B CHC 128.949 3.00 +6CQ C2B C3B C4B 107.432 3.00 +6CQ C2B C3B CAB 125.770 3.00 +6CQ C4B C3B CAB 126.798 3.00 +6CQ C3B CAB CBB 127.109 3.00 +6CQ C3B CAB H18 116.019 1.61 +6CQ CBB CAB H18 116.872 2.59 +6CQ CAB CBB H19 119.970 1.50 +6CQ CAB CBB H20 119.970 1.50 +6CQ H19 CBB H20 120.061 1.50 +6CQ C1B C2B CMB 126.778 1.50 +6CQ C1B C2B C3B 108.186 3.00 +6CQ CMB C2B C3B 125.036 3.00 +6CQ C2B CMB H21 109.572 1.50 +6CQ C2B CMB H22 109.572 1.50 +6CQ C2B CMB H23 109.572 1.50 +6CQ H21 CMB H22 109.322 1.87 +6CQ H21 CMB H23 109.322 1.87 +6CQ H22 CMB H23 109.322 1.87 +6CQ CHB C1B NB 122.477 3.00 +6CQ CHB C1B C2B 128.232 3.00 +6CQ NB C1B C2B 109.291 1.50 +6CQ C4A CHB C1B 124.237 3.00 +6CQ C4A CHB H24 117.882 3.00 +6CQ C1B CHB H24 117.882 3.00 +6CQ C4C NC C1C 105.796 3.00 +6CQ CHD C4C NC 121.757 3.00 +6CQ CHD C4C C3C 128.949 3.00 +6CQ NC C4C C3C 109.294 2.29 +6CQ C4C C3C CAC 126.798 3.00 +6CQ C4C C3C C2C 107.432 3.00 +6CQ CAC C3C C2C 125.770 3.00 +6CQ CBC CAC C3C 127.109 3.00 +6CQ CBC CAC H25 116.872 2.59 +6CQ C3C CAC H25 116.019 1.61 +6CQ CAC CBC H26 119.970 1.50 +6CQ CAC CBC H27 119.970 1.50 +6CQ H26 CBC H27 120.061 1.50 +6CQ C3C C2C C1C 108.186 3.00 +6CQ C3C C2C CMC 125.036 3.00 +6CQ C1C C2C CMC 126.778 1.50 +6CQ C2C CMC H28 109.572 1.50 +6CQ C2C CMC H29 109.572 1.50 +6CQ C2C CMC H30 109.572 1.50 +6CQ H28 CMC H29 109.322 1.87 +6CQ H28 CMC H30 109.322 1.87 +6CQ H29 CMC H30 109.322 1.87 +6CQ NC C1C C2C 109.291 1.50 +6CQ NC C1C CHC 122.477 3.00 +6CQ C2C C1C CHC 128.232 3.00 +6CQ C1C CHC C4B 124.237 3.00 +6CQ C1C CHC H31 117.882 3.00 +6CQ C4B CHC H31 117.882 3.00 +6CQ C1A NA C4A 105.249 3.00 +6CQ C2A C1A CHA 128.506 3.00 +6CQ C2A C1A NA 108.743 1.50 +6CQ CHA C1A NA 122.751 3.00 +6CQ C3A C4A NA 108.743 1.50 +6CQ C3A C4A CHB 128.506 3.00 +6CQ NA C4A CHB 122.751 3.00 +6CQ C2A C3A CMA 124.744 3.00 +6CQ C2A C3A C4A 108.632 3.00 +6CQ CMA C3A C4A 126.624 1.50 +6CQ C3A CMA H32 109.572 1.50 +6CQ C3A CMA H33 109.572 1.50 +6CQ C3A CMA H34 109.572 1.50 +6CQ H32 CMA H33 109.322 1.87 +6CQ H32 CMA H34 109.322 1.87 +6CQ H33 CMA H34 109.322 1.87 +6CQ CAA C2A C1A 125.377 3.00 +6CQ CAA C2A C3A 125.990 1.50 +6CQ C1A C2A C3A 108.632 3.00 +6CQ C2A CAA CBA 113.932 3.00 +6CQ C2A CAA H35 109.001 1.50 +6CQ C2A CAA H36 109.001 1.50 +6CQ CBA CAA H35 108.631 1.50 +6CQ CBA CAA H36 108.631 1.50 +6CQ H35 CAA H36 107.419 2.31 +6CQ CAA CBA CGA 114.716 3.00 +6CQ CAA CBA H37 108.790 1.50 +6CQ CAA CBA H38 108.790 1.50 +6CQ CGA CBA H37 108.586 1.50 +6CQ CGA CBA H38 108.586 1.50 +6CQ H37 CBA H38 107.505 1.50 +6CQ CBA CGA O2A 117.968 3.00 +6CQ CBA CGA O1A 117.968 3.00 +6CQ O2A CGA O1A 124.063 1.82 +6CQ ND FE NC 89.93 5.67 +6CQ ND FE NA 89.93 5.67 +6CQ ND FE C1 90.52 3.75 +6CQ ND FE NB 175.1 7.51 +6CQ NC FE NA 175.1 7.51 +6CQ NC FE C1 90.52 3.75 +6CQ NC FE NB 89.93 5.67 +6CQ NA FE C1 90.52 3.75 +6CQ NA FE NB 89.93 5.67 +6CQ C1 FE NB 90.52 3.75 loop_ _chem_comp_tor.comp_id @@ -486,197 +495,180 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6CQ other_tor_3 C6 C1 C2 C3 0.000 20.0 1 -6CQ other_tor_1 C2 C1 C6 C5 0.000 20.0 1 -6CQ sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -6CQ sp2_sp3_14 C4D C3D CAD CBD -90.000 20.0 6 -6CQ const_71 C1D C2D C3D C4D 0.000 0.0 1 -6CQ const_74 CMD C2D C3D CAD 0.000 0.0 1 -6CQ const_59 C2D C3D C4D ND 0.000 0.0 1 -6CQ const_62 CAD C3D C4D CHA 0.000 0.0 1 -6CQ sp2_sp3_31 C3D C2D CMD H13 150.000 20.0 6 -6CQ const_67 ND C1D C2D C3D 0.000 0.0 1 -6CQ const_70 CHD C1D C2D CMD 0.000 0.0 1 -6CQ sp2_sp2_79 C3D C4D CHA C1A 180.000 5.0 2 -6CQ sp2_sp2_82 ND C4D CHA H16 180.000 5.0 2 -6CQ const_63 C3D C4D ND C1D 0.000 0.0 1 -6CQ sp2_sp2_75 C2A C1A CHA C4D 180.000 5.0 2 -6CQ sp2_sp2_78 NA C1A CHA H16 180.000 5.0 2 -6CQ const_65 C2D C1D ND C4D 0.000 0.0 1 -6CQ sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 -6CQ sp2_sp2_92 ND C1D CHD H17 180.000 5.0 2 -6CQ sp2_sp2_97 C3C C4C CHD C1D 180.000 5.0 2 -6CQ sp2_sp2_100 NC C4C CHD H17 180.000 5.0 2 -6CQ sp2_sp2_41 C1 C2 C3 C4 0.000 5.0 1 -6CQ sp2_sp2_44 H1 C2 C3 C7 0.000 5.0 1 -6CQ const_101 C3B C4B NB C1B 0.000 0.0 1 -6CQ const_15 C2B C1B NB C4B 0.000 0.0 1 -6CQ const_25 C2B C3B C4B NB 0.000 0.0 1 -6CQ const_28 CAB C3B C4B CHC 0.000 0.0 1 -6CQ sp2_sp2_117 C3B C4B CHC C1C 180.000 5.0 2 -6CQ sp2_sp2_120 NB C4B CHC H31 180.000 5.0 2 -6CQ sp2_sp2_121 C2B C3B CAB CBB 180.000 5.0 2 -6CQ sp2_sp2_124 C4B C3B CAB H18 180.000 5.0 2 -6CQ const_21 C1B C2B C3B C4B 0.000 0.0 1 -6CQ const_24 CMB C2B C3B CAB 0.000 0.0 1 -6CQ sp2_sp2_125 C3B CAB CBB H19 180.000 5.0 2 -6CQ sp2_sp2_128 H18 CAB CBB H20 180.000 5.0 2 -6CQ sp2_sp3_43 C1B C2B CMB H21 150.000 20.0 6 -6CQ const_17 NB C1B C2B C3B 0.000 0.0 1 -6CQ const_20 CHB C1B C2B CMB 0.000 0.0 1 -6CQ sp2_sp2_93 C2B C1B CHB C4A 180.000 5.0 2 -6CQ sp2_sp2_96 NB C1B CHB H24 180.000 5.0 2 -6CQ sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 -6CQ sp2_sp2_88 NA C4A CHB H24 180.000 5.0 2 -6CQ const_45 C3C C4C NC C1C 0.000 0.0 1 -6CQ const_103 C2C C1C NC C4C 0.000 0.0 1 -6CQ sp2_sp2_37 C2 C3 C4 C5 0.000 5.0 1 -6CQ sp2_sp2_40 C7 C3 C4 H2 0.000 5.0 1 -6CQ sp2_sp3_7 C4 C3 C7 H5 150.000 20.0 6 -6CQ const_47 C2C C3C C4C NC 0.000 0.0 1 -6CQ const_50 CAC C3C C4C CHD 0.000 0.0 1 -6CQ sp2_sp2_109 C4C C3C CAC CBC 180.000 5.0 2 -6CQ sp2_sp2_112 C2C C3C CAC H25 180.000 5.0 2 -6CQ const_51 C1C C2C C3C C4C 0.000 0.0 1 -6CQ const_54 CMC C2C C3C CAC 0.000 0.0 1 -6CQ sp2_sp2_105 C3C CAC CBC H26 180.000 5.0 2 -6CQ sp2_sp2_108 H25 CAC CBC H27 180.000 5.0 2 -6CQ sp2_sp3_49 C3C C2C CMC H28 150.000 20.0 6 -6CQ const_55 NC C1C C2C C3C 0.000 0.0 1 -6CQ const_58 CHC C1C C2C CMC 0.000 0.0 1 -6CQ sp2_sp2_113 C2C C1C CHC C4B 180.000 5.0 2 -6CQ sp2_sp2_116 NC C1C CHC H31 180.000 5.0 2 -6CQ const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -6CQ const_83 C3A C4A NA C1A 0.000 0.0 1 -6CQ const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -6CQ const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -6CQ sp2_sp2_33 C3 C4 C5 C6 0.000 5.0 1 -6CQ sp2_sp2_36 H2 C4 C5 H3 0.000 5.0 1 -6CQ const_11 C2A C3A C4A NA 0.000 0.0 1 -6CQ const_14 CMA C3A C4A CHB 0.000 0.0 1 -6CQ sp2_sp3_25 C2A C3A CMA H32 150.000 20.0 6 -6CQ const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -6CQ const_10 CAA C2A C3A CMA 0.000 0.0 1 -6CQ sp2_sp3_20 C1A C2A CAA CBA -90.000 20.0 6 -6CQ sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -6CQ sp2_sp3_38 O2A CGA CBA CAA 120.000 20.0 6 -6CQ sp2_sp2_29 C4 C5 C6 C1 0.000 5.0 1 -6CQ sp2_sp2_32 H3 C5 C6 H4 0.000 5.0 1 -6CQ sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 +6CQ const_0 C6 C1 C2 C3 0.000 0.0 1 +6CQ const_1 C2 C1 C6 C5 0.000 0.0 1 +6CQ sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +6CQ sp2_sp3_1 C4D C3D CAD CBD -90.000 20.0 6 +6CQ const_2 CMD C2D C3D CAD 0.000 0.0 1 +6CQ const_3 CAD C3D C4D CHA 0.000 0.0 1 +6CQ sp2_sp3_2 C3D C2D CMD H13 150.000 20.0 6 +6CQ const_4 CHD C1D C2D CMD 0.000 0.0 1 +6CQ sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +6CQ const_5 CHA C4D ND C1D 180.000 0.0 1 +6CQ sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +6CQ const_6 CHD C1D ND C4D 180.000 0.0 1 +6CQ sp2_sp2_3 C2D C1D CHD C4C 180.000 5.0 2 +6CQ sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +6CQ const_7 C1 C2 C3 C7 180.000 0.0 1 +6CQ const_8 CHC C4B NB C1B 180.000 0.0 1 +6CQ const_9 CHB C1B NB C4B 180.000 0.0 1 +6CQ const_10 CAB C3B C4B CHC 0.000 0.0 1 +6CQ sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +6CQ sp2_sp2_6 C2B C3B CAB CBB 180.000 5.0 2 +6CQ const_11 CMB C2B C3B CAB 0.000 0.0 1 +6CQ sp2_sp2_7 C3B CAB CBB H19 180.000 5.0 2 +6CQ sp2_sp3_3 C1B C2B CMB H21 150.000 20.0 6 +6CQ const_12 CHB C1B C2B CMB 0.000 0.0 1 +6CQ sp2_sp2_8 NB C1B CHB C4A 0.000 5.0 2 +6CQ sp2_sp2_9 C3A C4A CHB C1B 180.000 5.0 2 +6CQ const_13 CHD C4C NC C1C 180.000 0.0 1 +6CQ const_14 CHC C1C NC C4C 180.000 0.0 1 +6CQ const_15 C7 C3 C4 C5 180.000 0.0 1 +6CQ sp2_sp3_4 C4 C3 C7 H5 150.000 20.0 6 +6CQ const_16 CAC C3C C4C CHD 0.000 0.0 1 +6CQ sp2_sp2_10 C4C C3C CAC CBC 180.000 5.0 2 +6CQ const_17 CMC C2C C3C CAC 0.000 0.0 1 +6CQ sp2_sp2_11 C3C CAC CBC H26 180.000 5.0 2 +6CQ sp2_sp3_5 C3C C2C CMC H28 150.000 20.0 6 +6CQ const_18 CHC C1C C2C CMC 0.000 0.0 1 +6CQ sp2_sp2_12 NC C1C CHC C4B 0.000 5.0 2 +6CQ const_19 CHA C1A NA C4A 180.000 0.0 1 +6CQ const_20 CHB C4A NA C1A 180.000 0.0 1 +6CQ const_21 CHA C1A C2A CAA 0.000 0.0 1 +6CQ const_22 C3 C4 C5 C6 0.000 0.0 1 +6CQ const_23 CMA C3A C4A CHB 0.000 0.0 1 +6CQ sp2_sp3_6 C2A C3A CMA H32 150.000 20.0 6 +6CQ const_24 CAA C2A C3A CMA 0.000 0.0 1 +6CQ sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +6CQ sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +6CQ sp2_sp3_8 O2A CGA CBA CAA 120.000 20.0 6 +6CQ const_25 C4 C5 C6 C1 0.000 0.0 1 +6CQ sp2_sp3_9 O2D CGD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6CQ plan-1 C1D 0.020 -6CQ plan-1 C2D 0.020 -6CQ plan-1 C3D 0.020 -6CQ plan-1 C4D 0.020 -6CQ plan-1 CAD 0.020 -6CQ plan-1 CHA 0.020 -6CQ plan-1 CHD 0.020 -6CQ plan-1 CMD 0.020 -6CQ plan-1 ND 0.020 -6CQ plan-2 C1B 0.020 -6CQ plan-2 C2B 0.020 -6CQ plan-2 C3B 0.020 -6CQ plan-2 C4B 0.020 -6CQ plan-2 CAB 0.020 -6CQ plan-2 CHB 0.020 -6CQ plan-2 CHC 0.020 -6CQ plan-2 CMB 0.020 -6CQ plan-2 NB 0.020 -6CQ plan-3 C1C 0.020 -6CQ plan-3 C2C 0.020 -6CQ plan-3 C3C 0.020 -6CQ plan-3 C4C 0.020 -6CQ plan-3 CAC 0.020 +6CQ plan-16 FE 0.060 +6CQ plan-16 C1 0.060 +6CQ plan-16 C6 0.060 +6CQ plan-16 C2 0.060 +6CQ plan-17 FE 0.060 +6CQ plan-17 NA 0.060 +6CQ plan-17 C1A 0.060 +6CQ plan-17 C4A 0.060 +6CQ plan-18 FE 0.060 +6CQ plan-18 ND 0.060 +6CQ plan-18 C4D 0.060 +6CQ plan-18 C1D 0.060 +6CQ plan-19 FE 0.060 +6CQ plan-19 NB 0.060 +6CQ plan-19 C1B 0.060 +6CQ plan-19 C4B 0.060 +6CQ plan-20 FE 0.060 +6CQ plan-20 NC 0.060 +6CQ plan-20 C4C 0.060 +6CQ plan-20 C1C 0.060 +6CQ plan-1 C1 0.020 +6CQ plan-1 C2 0.020 +6CQ plan-1 C3 0.020 +6CQ plan-1 C4 0.020 +6CQ plan-1 C5 0.020 +6CQ plan-1 C6 0.020 +6CQ plan-1 C7 0.020 +6CQ plan-1 H1 0.020 +6CQ plan-1 H2 0.020 +6CQ plan-1 H3 0.020 +6CQ plan-1 H4 0.020 +6CQ plan-2 C1D 0.020 +6CQ plan-2 C2D 0.020 +6CQ plan-2 C3D 0.020 +6CQ plan-2 C4D 0.020 +6CQ plan-2 CAD 0.020 +6CQ plan-2 CHA 0.020 +6CQ plan-2 CHD 0.020 +6CQ plan-2 CMD 0.020 +6CQ plan-2 ND 0.020 +6CQ plan-3 C1B 0.020 +6CQ plan-3 C2B 0.020 +6CQ plan-3 C3B 0.020 +6CQ plan-3 C4B 0.020 +6CQ plan-3 CAB 0.020 +6CQ plan-3 CHB 0.020 6CQ plan-3 CHC 0.020 -6CQ plan-3 CHD 0.020 -6CQ plan-3 CMC 0.020 -6CQ plan-3 NC 0.020 -6CQ plan-4 C1A 0.020 -6CQ plan-4 C2A 0.020 -6CQ plan-4 C3A 0.020 -6CQ plan-4 C4A 0.020 -6CQ plan-4 CAA 0.020 -6CQ plan-4 CHA 0.020 -6CQ plan-4 CHB 0.020 -6CQ plan-4 CMA 0.020 -6CQ plan-4 NA 0.020 -6CQ plan-5 C1 0.020 -6CQ plan-5 C2 0.020 -6CQ plan-5 C3 0.020 -6CQ plan-5 H1 0.020 -6CQ plan-6 C2 0.020 -6CQ plan-6 C3 0.020 -6CQ plan-6 C4 0.020 -6CQ plan-6 C7 0.020 -6CQ plan-7 C3 0.020 -6CQ plan-7 C4 0.020 -6CQ plan-7 C5 0.020 -6CQ plan-7 H2 0.020 -6CQ plan-8 C4 0.020 -6CQ plan-8 C5 0.020 -6CQ plan-8 C6 0.020 -6CQ plan-8 H3 0.020 -6CQ plan-9 C1 0.020 -6CQ plan-9 C5 0.020 -6CQ plan-9 C6 0.020 -6CQ plan-9 H4 0.020 -6CQ plan-10 CBD 0.020 -6CQ plan-10 CGD 0.020 -6CQ plan-10 O1D 0.020 -6CQ plan-10 O2D 0.020 -6CQ plan-11 C1A 0.020 -6CQ plan-11 C4D 0.020 -6CQ plan-11 CHA 0.020 -6CQ plan-11 H16 0.020 -6CQ plan-12 C1D 0.020 -6CQ plan-12 C4C 0.020 -6CQ plan-12 CHD 0.020 -6CQ plan-12 H17 0.020 -6CQ plan-13 C3B 0.020 -6CQ plan-13 CAB 0.020 -6CQ plan-13 CBB 0.020 -6CQ plan-13 H18 0.020 -6CQ plan-14 CAB 0.020 -6CQ plan-14 CBB 0.020 -6CQ plan-14 H19 0.020 -6CQ plan-14 H20 0.020 -6CQ plan-15 C1B 0.020 -6CQ plan-15 C4A 0.020 -6CQ plan-15 CHB 0.020 -6CQ plan-15 H24 0.020 -6CQ plan-16 C3C 0.020 -6CQ plan-16 CAC 0.020 -6CQ plan-16 CBC 0.020 -6CQ plan-16 H25 0.020 -6CQ plan-17 CAC 0.020 -6CQ plan-17 CBC 0.020 -6CQ plan-17 H26 0.020 -6CQ plan-17 H27 0.020 -6CQ plan-18 C1C 0.020 -6CQ plan-18 C4B 0.020 -6CQ plan-18 CHC 0.020 -6CQ plan-18 H31 0.020 -6CQ plan-19 CBA 0.020 -6CQ plan-19 CGA 0.020 -6CQ plan-19 O1A 0.020 -6CQ plan-19 O2A 0.020 +6CQ plan-3 CMB 0.020 +6CQ plan-3 NB 0.020 +6CQ plan-4 C1C 0.020 +6CQ plan-4 C2C 0.020 +6CQ plan-4 C3C 0.020 +6CQ plan-4 C4C 0.020 +6CQ plan-4 CAC 0.020 +6CQ plan-4 CHC 0.020 +6CQ plan-4 CHD 0.020 +6CQ plan-4 CMC 0.020 +6CQ plan-4 NC 0.020 +6CQ plan-5 C1A 0.020 +6CQ plan-5 C2A 0.020 +6CQ plan-5 C3A 0.020 +6CQ plan-5 C4A 0.020 +6CQ plan-5 CAA 0.020 +6CQ plan-5 CHA 0.020 +6CQ plan-5 CHB 0.020 +6CQ plan-5 CMA 0.020 +6CQ plan-5 NA 0.020 +6CQ plan-6 CBD 0.020 +6CQ plan-6 CGD 0.020 +6CQ plan-6 O1D 0.020 +6CQ plan-6 O2D 0.020 +6CQ plan-7 C1A 0.020 +6CQ plan-7 C4D 0.020 +6CQ plan-7 CHA 0.020 +6CQ plan-7 H16 0.020 +6CQ plan-8 C1D 0.020 +6CQ plan-8 C4C 0.020 +6CQ plan-8 CHD 0.020 +6CQ plan-8 H17 0.020 +6CQ plan-9 C3B 0.020 +6CQ plan-9 CAB 0.020 +6CQ plan-9 CBB 0.020 +6CQ plan-9 H18 0.020 +6CQ plan-10 CAB 0.020 +6CQ plan-10 CBB 0.020 +6CQ plan-10 H19 0.020 +6CQ plan-10 H20 0.020 +6CQ plan-11 C1B 0.020 +6CQ plan-11 C4A 0.020 +6CQ plan-11 CHB 0.020 +6CQ plan-11 H24 0.020 +6CQ plan-12 C3C 0.020 +6CQ plan-12 CAC 0.020 +6CQ plan-12 CBC 0.020 +6CQ plan-12 H25 0.020 +6CQ plan-13 CAC 0.020 +6CQ plan-13 CBC 0.020 +6CQ plan-13 H26 0.020 +6CQ plan-13 H27 0.020 +6CQ plan-14 C1C 0.020 +6CQ plan-14 C4B 0.020 +6CQ plan-14 CHC 0.020 +6CQ plan-14 H31 0.020 +6CQ plan-15 CBA 0.020 +6CQ plan-15 CGA 0.020 +6CQ plan-15 O1A 0.020 +6CQ plan-15 O2A 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -6CQ ring-1 C1 NO -6CQ ring-1 C2 NO -6CQ ring-1 C3 NO -6CQ ring-1 C4 NO -6CQ ring-1 C5 NO -6CQ ring-1 C6 NO +6CQ ring-1 C1 YES +6CQ ring-1 C2 YES +6CQ ring-1 C3 YES +6CQ ring-1 C4 YES +6CQ ring-1 C5 YES +6CQ ring-1 C6 YES 6CQ ring-2 C3D YES 6CQ ring-2 C2D YES 6CQ ring-2 C4D YES @@ -703,14 +695,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6CQ acedrg 289 "dictionary generator" -6CQ acedrg_database 12 "data source" -6CQ rdkit 2019.09.1 "Chemoinformatics tool" -6CQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6CQ servalcat 0.4.62 'optimization tool' +6CQ acedrg 311 'dictionary generator' +6CQ 'acedrg_database' 12 'data source' +6CQ rdkit 2019.09.1 'Chemoinformatics tool' +6CQ servalcat 0.4.93 'optimization tool' +6CQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6HE.cif b/6/6HE.cif index 8a466c2957..c6d0cedcc5 100644 --- a/6/6HE.cif +++ b/6/6HE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 6HE 6HE 6-METHY-6-DEPROPIONATEHEMIN NON-POLYMER 67 38 . data_comp_6HE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,74 +20,74 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6HE FE FE FE FE 4.00 20.283 53.436 -2.818 -6HE CHA CHA C C1 0 20.085 50.217 -3.898 -6HE CHB CHB C C1 0 18.104 52.728 -0.292 -6HE CHC CHC C C1 0 20.534 56.667 -1.715 -6HE CHD CHD C C1 0 22.074 54.254 -5.631 -6HE NA NA N NRD5 -1 19.211 51.732 -2.210 -6HE C1A C1A C CR5 0 19.377 50.484 -2.714 -6HE C2A C2A C CR5 0 18.751 49.576 -1.877 -6HE C3A C3A C CR5 0 18.194 50.292 -0.852 -6HE C4A C4A C CR5 0 18.472 51.620 -1.076 -6HE CMA CMA C CH3 0 17.410 49.713 0.298 -6HE CAA CAA C CH2 0 18.698 48.079 -2.055 -6HE CBA CBA C CH2 0 19.838 47.317 -1.384 -6HE CGA CGA C C 0 21.181 47.398 -2.104 -6HE O1A O1A O OC -1 22.036 48.194 -1.662 -6HE O2A O2A O O 0 21.357 46.664 -3.099 -6HE NB NB N NRD5 -1 19.470 54.515 -1.198 -6HE C1B C1B C CR5 0 18.492 54.078 -0.371 -6HE C2B C2B C CR5 0 17.950 55.157 0.327 -6HE C3B C3B C CR5 0 18.633 56.328 -0.096 -6HE C4B C4B C CR5 0 19.607 55.881 -0.987 -6HE CMB CMB C CH3 0 16.828 55.097 1.328 -6HE CAB CAB C C1 0 18.483 57.738 0.357 -6HE CBB CBB C C2 0 17.450 58.428 0.788 -6HE NC NC N NRD5 -1 21.175 55.198 -3.538 -6HE C1C C1C C CR5 0 21.155 56.419 -2.949 -6HE C2C C2C C CR5 0 21.782 57.350 -3.776 -6HE C3C C3C C CR5 0 22.208 56.666 -4.942 -6HE C4C C4C C CR5 0 21.865 55.332 -4.737 -6HE CMC CMC C CH3 0 21.962 58.818 -3.498 -6HE CAC CAC C C1 0 22.974 57.178 -6.105 -6HE CBC CBC C C2 0 22.902 58.316 -6.755 -6HE ND ND N NRD5 -1 20.993 52.384 -4.518 -6HE C1D C1D C CR5 0 21.668 52.912 -5.574 -6HE C2D C2D C CR5 0 21.853 51.931 -6.517 -6HE C3D C3D C CR5 0 21.280 50.772 -6.021 -6HE C4D C4D C CR5 0 20.765 51.070 -4.783 -6HE CMD CMD C CH3 0 22.531 52.052 -7.859 -6HE CAD CAD C CH3 0 21.248 49.449 -6.743 -6HE HHA HHA H H 0 20.088 49.306 -4.152 -6HE HHB HHB H H 0 17.492 52.533 0.401 -6HE HHC HHC H H 0 20.675 57.531 -1.360 -6HE HHD HHD H H 0 22.562 54.487 -6.406 -6HE HMA1 HMA1 H H 0 17.440 50.313 1.059 -6HE HMA2 HMA2 H H 0 17.790 48.860 0.565 -6HE HMA3 HMA3 H H 0 16.486 49.582 0.029 -6HE HAA1 HAA1 H H 0 18.702 47.865 -3.013 -6HE HAA2 HAA2 H H 0 17.845 47.736 -1.708 -6HE HBA1 HBA1 H H 0 19.581 46.369 -1.309 -6HE HBA2 HBA2 H H 0 19.952 47.664 -0.469 -6HE HMB1 HMB1 H H 0 16.904 55.835 1.953 -6HE HMB2 HMB2 H H 0 16.870 54.264 1.824 -6HE HMB3 HMB3 H H 0 15.976 55.154 0.865 -6HE HAB HAB H H 0 19.246 58.282 0.243 -6HE HBB1 HBB1 H H 0 17.555 59.338 1.013 -6HE HBB2 HBB2 H H 0 16.608 58.015 0.887 -6HE HMC1 HMC1 H H 0 22.752 59.146 -3.956 -6HE HMC2 HMC2 H H 0 22.073 58.964 -2.545 -6HE HMC3 HMC3 H H 0 21.183 59.306 -3.811 -6HE HAC HAC H H 0 23.537 56.551 -6.530 -6HE HBC1 HBC1 H H 0 23.456 58.464 -7.504 -6HE HBC2 HBC2 H H 0 22.312 58.991 -6.466 -6HE HMD1 HMD1 H H 0 23.106 51.285 -8.011 -6HE HMD2 HMD2 H H 0 23.074 52.854 -7.890 -6HE HMD3 HMD3 H H 0 21.860 52.093 -8.559 -6HE HAD1 HAD1 H H 0 21.045 48.732 -6.123 -6HE HAD2 HAD2 H H 0 22.111 49.270 -7.148 -6HE HAD3 HAD3 H H 0 20.567 49.474 -7.436 +6HE FE FE FE FE 4.00 20.049 53.538 -2.919 +6HE CHA CHA C C1 0 20.090 50.256 -3.870 +6HE CHB CHB C C1 0 18.048 52.728 -0.271 +6HE CHC CHC C C1 0 20.122 56.798 -1.882 +6HE CHD CHD C C1 0 22.165 54.304 -5.505 +6HE NA NA N NRD5 -1 19.200 51.755 -2.177 +6HE C1A C1A C CR5 0 19.329 50.518 -2.719 +6HE C2A C2A C CR5 0 18.608 49.616 -1.957 +6HE C3A C3A C CR5 0 18.036 50.321 -0.933 +6HE C4A C4A C CR5 0 18.401 51.638 -1.085 +6HE CMA CMA C CH3 0 17.156 49.746 0.148 +6HE CAA CAA C CH2 0 18.482 48.132 -2.200 +6HE CBA CBA C CH2 0 19.533 47.280 -1.493 +6HE CGA CGA C C 0 20.901 47.255 -2.170 +6HE O1A O1A O OC -1 21.799 47.989 -1.707 +6HE O2A O2A O O 0 21.052 46.500 -3.154 +6HE NB NB N NRD5 -1 19.201 54.599 -1.300 +6HE C1B C1B C CR5 0 18.416 54.086 -0.324 +6HE C2B C2B C CR5 0 18.067 55.093 0.576 +6HE C3B C3B C CR5 0 18.677 56.300 0.134 +6HE C4B C4B C CR5 0 19.351 55.955 -1.038 +6HE CMB CMB C CH3 0 17.221 54.932 1.810 +6HE CAB CAB C C1 0 18.625 57.682 0.703 +6HE CBB CBB C C2 0 17.921 58.278 1.642 +6HE NC NC N NRD5 -1 21.001 55.302 -3.585 +6HE C1C C1C C CR5 0 20.905 56.529 -3.021 +6HE C2C C2C C CR5 0 21.696 57.435 -3.730 +6HE C3C C3C C CR5 0 22.324 56.725 -4.790 +6HE C4C C4C C CR5 0 21.852 55.416 -4.678 +6HE CMC CMC C CH3 0 21.881 58.895 -3.414 +6HE CAC CAC C C1 0 23.250 57.198 -5.865 +6HE CBC CBC C C2 0 23.631 58.377 -6.310 +6HE ND ND N NRD5 -1 20.999 52.438 -4.457 +6HE C1D C1D C CR5 0 21.805 52.946 -5.429 +6HE C2D C2D C CR5 0 22.184 51.925 -6.269 +6HE C3D C3D C CR5 0 21.588 50.766 -5.802 +6HE C4D C4D C CR5 0 20.862 51.103 -4.685 +6HE CMD CMD C CH3 0 23.064 52.007 -7.490 +6HE CAD CAD C CH3 0 21.730 49.406 -6.438 +6HE HHA HHA H H 0 20.079 49.351 -4.144 +6HE HHB HHB H H 0 17.434 52.517 0.416 +6HE HHC HHC H H 0 20.071 57.714 -1.655 +6HE HHD HHD H H 0 22.695 54.524 -6.256 +6HE HMA1 HMA1 H H 0 17.226 50.280 0.954 +6HE HMA2 HMA2 H H 0 17.432 48.839 0.356 +6HE HMA3 HMA3 H H 0 16.233 49.739 -0.154 +6HE HAA1 HAA1 H H 0 18.535 47.954 -3.165 +6HE HAA2 HAA2 H H 0 17.592 47.827 -1.920 +6HE HBA1 HBA1 H H 0 19.199 46.356 -1.429 +6HE HBA2 HBA2 H H 0 19.646 47.617 -0.574 +6HE HMB1 HMB1 H H 0 17.532 55.536 2.501 +6HE HMB2 HMB2 H H 0 17.283 54.023 2.144 +6HE HMB3 HMB3 H H 0 16.295 55.134 1.599 +6HE HAB HAB H H 0 19.249 58.287 0.334 +6HE HBB1 HBB1 H H 0 18.094 59.181 1.853 +6HE HBB2 HBB2 H H 0 17.229 57.819 2.086 +6HE HMC1 HMC1 H H 0 22.774 59.174 -3.667 +6HE HMC2 HMC2 H H 0 21.768 59.048 -2.463 +6HE HMC3 HMC3 H H 0 21.228 59.420 -3.905 +6HE HAC HAC H H 0 23.700 56.513 -6.333 +6HE HBC1 HBC1 H H 0 24.278 58.431 -6.994 +6HE HBC2 HBC2 H H 0 23.242 59.165 -5.972 +6HE HMD1 HMD1 H H 0 23.694 51.268 -7.495 +6HE HMD2 HMD2 H H 0 23.564 52.837 -7.491 +6HE HMD3 HMD3 H H 0 22.514 51.965 -8.290 +6HE HAD1 HAD1 H H 0 21.471 48.713 -5.812 +6HE HAD2 HAD2 H H 0 22.653 49.256 -6.698 +6HE HAD3 HAD3 H H 0 21.162 49.355 -7.224 loop_ _chem_comp_tree.comp_id @@ -255,10 +254,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6HE FE ND SING n 2.04 0.09 2.04 0.09 -6HE FE NC SING n 2.04 0.09 2.04 0.09 -6HE FE NA SING n 2.04 0.09 2.04 0.09 -6HE FE NB SING n 2.03 0.09 2.03 0.09 +6HE FE ND SINGLE n 2.04 0.09 2.04 0.09 +6HE FE NC SINGLE n 2.04 0.09 2.04 0.09 +6HE FE NA SINGLE n 2.04 0.09 2.04 0.09 +6HE FE NB SINGLE n 2.04 0.09 2.04 0.09 6HE CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 6HE CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 6HE CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 @@ -338,133 +337,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6HE C4D CHA C1A 124.237 3.00 -6HE C4D CHA HHA 117.882 3.00 -6HE C1A CHA HHA 117.882 3.00 -6HE C4A CHB C1B 124.237 3.00 -6HE C4A CHB HHB 117.882 3.00 -6HE C1B CHB HHB 117.882 3.00 -6HE C1C CHC C4B 124.237 3.00 -6HE C1C CHC HHC 117.882 3.00 -6HE C4B CHC HHC 117.882 3.00 -6HE C1D CHD C4C 124.237 3.00 -6HE C1D CHD HHD 117.882 3.00 -6HE C4C CHD HHD 117.882 3.00 -6HE C1A NA C4A 105.249 3.00 -6HE CHA C1A NA 122.751 3.00 -6HE CHA C1A C2A 128.506 3.00 -6HE NA C1A C2A 108.743 1.50 -6HE C1A C2A CAA 125.377 3.00 -6HE C1A C2A C3A 108.632 3.00 -6HE CAA C2A C3A 125.990 1.50 -6HE C2A C3A C4A 108.632 3.00 -6HE C2A C3A CMA 124.744 3.00 -6HE C4A C3A CMA 126.624 1.50 -6HE CHB C4A NA 122.751 3.00 -6HE CHB C4A C3A 128.506 3.00 -6HE NA C4A C3A 108.743 1.50 -6HE C3A CMA HMA1 109.572 1.50 -6HE C3A CMA HMA2 109.572 1.50 -6HE C3A CMA HMA3 109.572 1.50 -6HE HMA1 CMA HMA2 109.322 1.87 -6HE HMA1 CMA HMA3 109.322 1.87 -6HE HMA2 CMA HMA3 109.322 1.87 -6HE C2A CAA CBA 113.932 3.00 -6HE C2A CAA HAA1 109.001 1.50 -6HE C2A CAA HAA2 109.001 1.50 -6HE CBA CAA HAA1 108.631 1.50 -6HE CBA CAA HAA2 108.631 1.50 -6HE HAA1 CAA HAA2 107.419 2.31 -6HE CAA CBA CGA 114.716 3.00 -6HE CAA CBA HBA1 108.790 1.50 -6HE CAA CBA HBA2 108.790 1.50 -6HE CGA CBA HBA1 108.586 1.50 -6HE CGA CBA HBA2 108.586 1.50 -6HE HBA1 CBA HBA2 107.505 1.50 -6HE CBA CGA O2A 117.968 3.00 -6HE CBA CGA O1A 117.968 3.00 -6HE O2A CGA O1A 124.063 1.82 -6HE C4B NB C1B 105.796 3.00 -6HE CHB C1B NB 122.477 3.00 -6HE CHB C1B C2B 128.232 3.00 -6HE NB C1B C2B 109.291 1.50 -6HE C1B C2B C3B 108.186 3.00 -6HE C1B C2B CMB 126.778 1.50 -6HE C3B C2B CMB 125.036 3.00 -6HE C2B C3B C4B 107.432 3.00 -6HE C2B C3B CAB 125.770 3.00 -6HE C4B C3B CAB 126.798 3.00 -6HE CHC C4B NB 121.757 3.00 -6HE CHC C4B C3B 128.949 3.00 -6HE NB C4B C3B 109.294 2.29 -6HE C2B CMB HMB1 109.572 1.50 -6HE C2B CMB HMB2 109.572 1.50 -6HE C2B CMB HMB3 109.572 1.50 -6HE HMB1 CMB HMB2 109.322 1.87 -6HE HMB1 CMB HMB3 109.322 1.87 -6HE HMB2 CMB HMB3 109.322 1.87 -6HE C3B CAB CBB 127.109 3.00 -6HE C3B CAB HAB 116.019 1.61 -6HE CBB CAB HAB 116.872 2.59 -6HE CAB CBB HBB1 119.970 1.50 -6HE CAB CBB HBB2 119.970 1.50 -6HE HBB1 CBB HBB2 120.061 1.50 -6HE C4C NC C1C 105.796 3.00 -6HE CHC C1C NC 122.477 3.00 -6HE CHC C1C C2C 128.232 3.00 -6HE NC C1C C2C 109.291 1.50 -6HE C1C C2C C3C 108.186 3.00 -6HE C1C C2C CMC 126.778 1.50 -6HE C3C C2C CMC 125.036 3.00 -6HE C2C C3C CAC 125.770 3.00 -6HE C2C C3C C4C 107.432 3.00 -6HE CAC C3C C4C 126.798 3.00 -6HE CHD C4C NC 121.757 3.00 -6HE CHD C4C C3C 128.949 3.00 -6HE NC C4C C3C 109.294 2.29 -6HE C2C CMC HMC1 109.572 1.50 -6HE C2C CMC HMC2 109.572 1.50 -6HE C2C CMC HMC3 109.572 1.50 -6HE HMC1 CMC HMC2 109.322 1.87 -6HE HMC1 CMC HMC3 109.322 1.87 -6HE HMC2 CMC HMC3 109.322 1.87 -6HE C3C CAC CBC 127.109 3.00 -6HE C3C CAC HAC 116.019 1.61 -6HE CBC CAC HAC 116.872 2.59 -6HE CAC CBC HBC1 119.970 1.50 -6HE CAC CBC HBC2 119.970 1.50 -6HE HBC1 CBC HBC2 120.061 1.50 -6HE C1D ND C4D 105.249 3.00 -6HE CHD C1D ND 122.751 3.00 -6HE CHD C1D C2D 128.506 3.00 -6HE ND C1D C2D 108.743 1.50 -6HE C1D C2D CMD 126.795 1.50 -6HE C1D C2D C3D 108.632 3.00 -6HE CMD C2D C3D 124.573 2.35 -6HE C2D C3D CAD 124.573 2.35 -6HE C2D C3D C4D 108.632 3.00 -6HE CAD C3D C4D 126.795 1.50 -6HE CHA C4D ND 122.751 3.00 -6HE CHA C4D C3D 128.506 3.00 -6HE ND C4D C3D 108.743 1.50 -6HE C2D CMD HMD1 109.572 1.50 -6HE C2D CMD HMD2 109.572 1.50 -6HE C2D CMD HMD3 109.572 1.50 -6HE HMD1 CMD HMD2 109.322 1.87 -6HE HMD1 CMD HMD3 109.322 1.87 -6HE HMD2 CMD HMD3 109.322 1.87 -6HE C3D CAD HAD1 109.572 1.50 -6HE C3D CAD HAD2 109.572 1.50 -6HE C3D CAD HAD3 109.572 1.50 -6HE HAD1 CAD HAD2 109.322 1.87 -6HE HAD1 CAD HAD3 109.322 1.87 -6HE HAD2 CAD HAD3 109.322 1.87 -6HE NA FE NB 89.772 6.92 -6HE NA FE NC 172.479 12.514 -6HE NA FE ND 89.772 6.92 -6HE NB FE NC 89.772 6.92 -6HE NB FE ND 172.479 12.514 -6HE NC FE ND 89.772 6.92 +6HE FE ND C1D 127.3755 5.0 +6HE FE ND C4D 127.3755 5.0 +6HE FE NC C4C 127.1020 5.0 +6HE FE NC C1C 127.1020 5.0 +6HE FE NA C1A 127.3755 5.0 +6HE FE NA C4A 127.3755 5.0 +6HE FE NB C4B 127.1020 5.0 +6HE FE NB C1B 127.1020 5.0 +6HE C4D CHA C1A 124.237 3.00 +6HE C4D CHA HHA 117.882 3.00 +6HE C1A CHA HHA 117.882 3.00 +6HE C4A CHB C1B 124.237 3.00 +6HE C4A CHB HHB 117.882 3.00 +6HE C1B CHB HHB 117.882 3.00 +6HE C1C CHC C4B 124.237 3.00 +6HE C1C CHC HHC 117.882 3.00 +6HE C4B CHC HHC 117.882 3.00 +6HE C1D CHD C4C 124.237 3.00 +6HE C1D CHD HHD 117.882 3.00 +6HE C4C CHD HHD 117.882 3.00 +6HE C1A NA C4A 105.249 3.00 +6HE CHA C1A NA 122.751 3.00 +6HE CHA C1A C2A 128.506 3.00 +6HE NA C1A C2A 108.743 1.50 +6HE C1A C2A CAA 125.377 3.00 +6HE C1A C2A C3A 108.632 3.00 +6HE CAA C2A C3A 125.990 1.50 +6HE C2A C3A C4A 108.632 3.00 +6HE C2A C3A CMA 124.744 3.00 +6HE C4A C3A CMA 126.624 1.50 +6HE CHB C4A NA 122.751 3.00 +6HE CHB C4A C3A 128.506 3.00 +6HE NA C4A C3A 108.743 1.50 +6HE C3A CMA HMA1 109.572 1.50 +6HE C3A CMA HMA2 109.572 1.50 +6HE C3A CMA HMA3 109.572 1.50 +6HE HMA1 CMA HMA2 109.322 1.87 +6HE HMA1 CMA HMA3 109.322 1.87 +6HE HMA2 CMA HMA3 109.322 1.87 +6HE C2A CAA CBA 113.932 3.00 +6HE C2A CAA HAA1 109.001 1.50 +6HE C2A CAA HAA2 109.001 1.50 +6HE CBA CAA HAA1 108.631 1.50 +6HE CBA CAA HAA2 108.631 1.50 +6HE HAA1 CAA HAA2 107.419 2.31 +6HE CAA CBA CGA 114.716 3.00 +6HE CAA CBA HBA1 108.790 1.50 +6HE CAA CBA HBA2 108.790 1.50 +6HE CGA CBA HBA1 108.586 1.50 +6HE CGA CBA HBA2 108.586 1.50 +6HE HBA1 CBA HBA2 107.505 1.50 +6HE CBA CGA O2A 117.968 3.00 +6HE CBA CGA O1A 117.968 3.00 +6HE O2A CGA O1A 124.063 1.82 +6HE C4B NB C1B 105.796 3.00 +6HE CHB C1B NB 122.477 3.00 +6HE CHB C1B C2B 128.232 3.00 +6HE NB C1B C2B 109.291 1.50 +6HE C1B C2B C3B 108.186 3.00 +6HE C1B C2B CMB 126.778 1.50 +6HE C3B C2B CMB 125.036 3.00 +6HE C2B C3B C4B 107.432 3.00 +6HE C2B C3B CAB 125.770 3.00 +6HE C4B C3B CAB 126.798 3.00 +6HE CHC C4B NB 121.757 3.00 +6HE CHC C4B C3B 128.949 3.00 +6HE NB C4B C3B 109.294 2.29 +6HE C2B CMB HMB1 109.572 1.50 +6HE C2B CMB HMB2 109.572 1.50 +6HE C2B CMB HMB3 109.572 1.50 +6HE HMB1 CMB HMB2 109.322 1.87 +6HE HMB1 CMB HMB3 109.322 1.87 +6HE HMB2 CMB HMB3 109.322 1.87 +6HE C3B CAB CBB 127.109 3.00 +6HE C3B CAB HAB 116.019 1.61 +6HE CBB CAB HAB 116.872 2.59 +6HE CAB CBB HBB1 119.970 1.50 +6HE CAB CBB HBB2 119.970 1.50 +6HE HBB1 CBB HBB2 120.061 1.50 +6HE C4C NC C1C 105.796 3.00 +6HE CHC C1C NC 122.477 3.00 +6HE CHC C1C C2C 128.232 3.00 +6HE NC C1C C2C 109.291 1.50 +6HE C1C C2C C3C 108.186 3.00 +6HE C1C C2C CMC 126.778 1.50 +6HE C3C C2C CMC 125.036 3.00 +6HE C2C C3C CAC 125.770 3.00 +6HE C2C C3C C4C 107.432 3.00 +6HE CAC C3C C4C 126.798 3.00 +6HE CHD C4C NC 121.757 3.00 +6HE CHD C4C C3C 128.949 3.00 +6HE NC C4C C3C 109.294 2.29 +6HE C2C CMC HMC1 109.572 1.50 +6HE C2C CMC HMC2 109.572 1.50 +6HE C2C CMC HMC3 109.572 1.50 +6HE HMC1 CMC HMC2 109.322 1.87 +6HE HMC1 CMC HMC3 109.322 1.87 +6HE HMC2 CMC HMC3 109.322 1.87 +6HE C3C CAC CBC 127.109 3.00 +6HE C3C CAC HAC 116.019 1.61 +6HE CBC CAC HAC 116.872 2.59 +6HE CAC CBC HBC1 119.970 1.50 +6HE CAC CBC HBC2 119.970 1.50 +6HE HBC1 CBC HBC2 120.061 1.50 +6HE C1D ND C4D 105.249 3.00 +6HE CHD C1D ND 122.751 3.00 +6HE CHD C1D C2D 128.506 3.00 +6HE ND C1D C2D 108.743 1.50 +6HE C1D C2D CMD 126.795 1.50 +6HE C1D C2D C3D 108.632 3.00 +6HE CMD C2D C3D 124.573 2.35 +6HE C2D C3D CAD 124.573 2.35 +6HE C2D C3D C4D 108.632 3.00 +6HE CAD C3D C4D 126.795 1.50 +6HE CHA C4D ND 122.751 3.00 +6HE CHA C4D C3D 128.506 3.00 +6HE ND C4D C3D 108.743 1.50 +6HE C2D CMD HMD1 109.572 1.50 +6HE C2D CMD HMD2 109.572 1.50 +6HE C2D CMD HMD3 109.572 1.50 +6HE HMD1 CMD HMD2 109.322 1.87 +6HE HMD1 CMD HMD3 109.322 1.87 +6HE HMD2 CMD HMD3 109.322 1.87 +6HE C3D CAD HAD1 109.572 1.50 +6HE C3D CAD HAD2 109.572 1.50 +6HE C3D CAD HAD3 109.572 1.50 +6HE HAD1 CAD HAD2 109.322 1.87 +6HE HAD1 CAD HAD3 109.322 1.87 +6HE HAD2 CAD HAD3 109.322 1.87 +6HE NA FE NB 89.77 6.92 +6HE NA FE NC 172.48 12.51 +6HE NA FE ND 89.77 6.92 +6HE NB FE NC 89.77 6.92 +6HE NB FE ND 172.48 12.51 +6HE NC FE ND 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -476,76 +483,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6HE sp2_sp2_57 C3D C4D CHA C1A 180.000 5.0 2 -6HE sp2_sp2_60 ND C4D CHA HHA 180.000 5.0 2 -6HE sp2_sp2_61 C2A C1A CHA C4D 180.000 5.0 2 -6HE sp2_sp2_64 NA C1A CHA HHA 180.000 5.0 2 -6HE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -6HE sp2_sp3_14 O2A CGA CBA CAA 120.000 20.0 6 -6HE const_91 C2B C1B NB C4B 0.000 0.0 1 -6HE const_15 C3B C4B NB C1B 0.000 0.0 1 -6HE const_25 NB C1B C2B C3B 0.000 0.0 1 -6HE const_28 CHB C1B C2B CMB 0.000 0.0 1 -6HE const_21 C1B C2B C3B C4B 0.000 0.0 1 -6HE const_24 CMB C2B C3B CAB 0.000 0.0 1 -6HE sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -6HE const_17 C2B C3B C4B NB 0.000 0.0 1 -6HE const_20 CAB C3B C4B CHC 0.000 0.0 1 -6HE sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -6HE sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -6HE sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -6HE sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -6HE sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -6HE sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -6HE sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -6HE sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -6HE const_101 C2C C1C NC C4C 0.000 0.0 1 -6HE const_29 C3C C4C NC C1C 0.000 0.0 1 -6HE const_39 NC C1C C2C C3C 0.000 0.0 1 -6HE const_42 CHC C1C C2C CMC 0.000 0.0 1 -6HE const_35 C1C C2C C3C C4C 0.000 0.0 1 -6HE const_38 CMC C2C C3C CAC 0.000 0.0 1 -6HE sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -6HE const_31 C2C C3C C4C NC 0.000 0.0 1 -6HE const_34 CAC C3C C4C CHD 0.000 0.0 1 -6HE sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -6HE sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -6HE sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -6HE sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -6HE sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 -6HE sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 -6HE sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 -6HE sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 -6HE const_43 C2D C1D ND C4D 0.000 0.0 1 -6HE const_111 C3D C4D ND C1D 0.000 0.0 1 -6HE const_45 ND C1D C2D C3D 0.000 0.0 1 -6HE const_48 CHD C1D C2D CMD 0.000 0.0 1 -6HE const_49 C1D C2D C3D C4D 0.000 0.0 1 -6HE const_52 CMD C2D C3D CAD 0.000 0.0 1 -6HE sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -6HE const_53 C2D C3D C4D ND 0.000 0.0 1 -6HE const_56 CAD C3D C4D CHA 0.000 0.0 1 -6HE sp2_sp3_37 C2D C3D CAD HAD1 150.000 20.0 6 -6HE sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 -6HE sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 -6HE sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -6HE sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 -6HE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -6HE const_89 C3A C4A NA C1A 0.000 0.0 1 -6HE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -6HE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -6HE sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -6HE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -6HE const_10 CAA C2A C3A CMA 0.000 0.0 1 -6HE const_11 C2A C3A C4A NA 0.000 0.0 1 -6HE const_14 CMA C3A C4A CHB 0.000 0.0 1 -6HE sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +6HE sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +6HE sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +6HE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +6HE sp2_sp3_1 O2A CGA CBA CAA 120.000 20.0 6 +6HE const_0 CHB C1B NB C4B 180.000 0.0 1 +6HE const_1 CHC C4B NB C1B 180.000 0.0 1 +6HE const_2 CHB C1B C2B CMB 0.000 0.0 1 +6HE const_3 CMB C2B C3B CAB 0.000 0.0 1 +6HE sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +6HE const_4 CAB C3B C4B CHC 0.000 0.0 1 +6HE sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +6HE sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +6HE sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +6HE sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +6HE const_5 CHC C1C NC C4C 180.000 0.0 1 +6HE const_6 CHD C4C NC C1C 180.000 0.0 1 +6HE const_7 CHC C1C C2C CMC 0.000 0.0 1 +6HE const_8 CMC C2C C3C CAC 0.000 0.0 1 +6HE sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +6HE const_9 CAC C3C C4C CHD 0.000 0.0 1 +6HE sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +6HE sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +6HE sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +6HE sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +6HE const_10 CHD C1D ND C4D 180.000 0.0 1 +6HE const_11 CHA C4D ND C1D 180.000 0.0 1 +6HE const_12 CHD C1D C2D CMD 0.000 0.0 1 +6HE const_13 CMD C2D C3D CAD 0.000 0.0 1 +6HE sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +6HE const_14 CAD C3D C4D CHA 0.000 0.0 1 +6HE sp2_sp3_5 C2D C3D CAD HAD1 150.000 20.0 6 +6HE sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +6HE sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +6HE const_15 CHA C1A NA C4A 180.000 0.0 1 +6HE const_16 CHB C4A NA C1A 180.000 0.0 1 +6HE const_17 CHA C1A C2A CAA 0.000 0.0 1 +6HE sp2_sp3_6 C1A C2A CAA CBA -90.000 20.0 6 +6HE const_18 CAA C2A C3A CMA 0.000 0.0 1 +6HE const_19 CMA C3A C4A CHB 0.000 0.0 1 +6HE sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +6HE plan-14 FE 0.060 +6HE plan-14 ND 0.060 +6HE plan-14 C1D 0.060 +6HE plan-14 C4D 0.060 +6HE plan-15 FE 0.060 +6HE plan-15 NC 0.060 +6HE plan-15 C4C 0.060 +6HE plan-15 C1C 0.060 +6HE plan-16 FE 0.060 +6HE plan-16 NA 0.060 +6HE plan-16 C1A 0.060 +6HE plan-16 C4A 0.060 +6HE plan-17 FE 0.060 +6HE plan-17 NB 0.060 +6HE plan-17 C4B 0.060 +6HE plan-17 C1B 0.060 6HE plan-1 C1B 0.020 6HE plan-1 C2B 0.020 6HE plan-1 C3B 0.020 @@ -650,14 +649,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6HE acedrg 289 "dictionary generator" -6HE acedrg_database 12 "data source" -6HE rdkit 2019.09.1 "Chemoinformatics tool" -6HE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6HE servalcat 0.4.62 'optimization tool' +6HE acedrg 311 'dictionary generator' +6HE 'acedrg_database' 12 'data source' +6HE rdkit 2019.09.1 'Chemoinformatics tool' +6HE servalcat 0.4.93 'optimization tool' +6HE metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6KI.cif b/6/6KI.cif index 97ff847661..c7e70affa8 100644 --- a/6/6KI.cif +++ b/6/6KI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 6KI 6KI Co-octaethylporphyrin NON-POLYMER 84 40 . data_comp_6KI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,91 +20,91 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6KI CO CO CO CO 2.00 26.497 -11.115 10.970 -6KI C10 C10 C CR5 0 28.333 -13.145 14.130 -6KI C11 C11 C CR5 0 27.086 -13.699 14.203 -6KI C13 C13 C CR5 0 28.314 -12.236 13.089 -6KI C14 C14 C C1 0 24.985 -13.362 12.884 -6KI C15 C15 C CR5 0 30.248 -10.185 9.372 -6KI C18 C18 C CR5 0 28.872 -10.299 9.311 -6KI C19 C19 C C1 0 28.017 -9.952 8.260 -6KI C1 C1 C CR5 0 24.663 -8.717 8.077 -6KI C2 C2 C CR5 0 25.915 -8.804 7.534 -6KI C3 C3 C CR5 0 26.667 -9.607 8.370 -6KI N1 N1 N NRD5 0 25.908 -9.993 9.429 -6KI C4 C4 C CR5 0 24.679 -9.444 9.252 -6KI C5 C5 C CR5 0 22.747 -12.387 12.318 -6KI C6 C6 C CR5 0 22.361 -11.333 11.537 -6KI C7 C7 C CR5 0 23.511 -10.766 11.021 -6KI N2 N2 N NRD5 -1 24.592 -11.472 11.440 -6KI C8 C8 C CR5 0 24.125 -12.471 12.233 -6KI C9 C9 C C1 0 23.624 -9.688 10.138 -6KI C12 C12 C CR5 0 26.333 -13.143 13.186 -6KI N3 N3 N NRD5 0 27.087 -12.239 12.507 -6KI C16 C16 C CR5 0 30.632 -10.601 10.616 -6KI C17 C17 C CR5 0 29.482 -10.934 11.307 -6KI N4 N4 N NRD5 -1 28.403 -10.755 10.502 -6KI C20 C20 C C1 0 29.366 -11.454 12.600 -6KI C21 C21 C CH2 0 21.858 -13.303 13.120 -6KI C22 C22 C CH3 0 21.670 -12.830 14.555 -6KI C23 C23 C CH2 0 26.610 -14.729 15.196 -6KI C24 C24 C CH3 0 25.987 -14.102 16.435 -6KI C25 C25 C CH2 0 29.513 -13.453 15.017 -6KI C26 C26 C CH3 0 30.389 -14.566 14.460 -6KI C27 C27 C CH2 0 32.040 -10.680 11.149 -6KI C28 C28 C CH3 0 32.681 -12.040 10.911 -6KI C29 C29 C CH2 0 31.146 -9.696 8.264 -6KI C30 C30 C CH3 0 31.343 -8.187 8.292 -6KI C31 C31 C CH2 0 26.396 -8.155 6.261 -6KI C32 C32 C CH3 0 27.007 -6.781 6.499 -6KI C33 C33 C CH2 0 23.483 -7.968 7.514 -6KI C34 C34 C CH3 0 22.619 -8.833 6.607 -6KI C35 C35 C CH2 0 20.957 -10.840 11.291 -6KI C36 C36 C CH3 0 20.529 -9.768 12.284 -6KI H1 H1 H H 0 24.584 -14.124 13.276 -6KI H2 H2 H H 0 28.423 -9.804 7.418 -6KI H3 H3 H H 0 22.854 -9.146 10.037 -6KI H4 H4 H H 0 30.130 -11.383 13.153 -6KI H5 H5 H H 0 22.249 -14.207 13.133 -6KI H6 H6 H H 0 20.977 -13.373 12.689 -6KI H7 H7 H H 0 21.092 -13.455 15.031 -6KI H8 H8 H H 0 21.260 -11.946 14.557 -6KI H9 H9 H H 0 22.536 -12.786 15.001 -6KI H10 H10 H H 0 27.365 -15.297 15.471 -6KI H11 H11 H H 0 25.944 -15.314 14.766 -6KI H12 H12 H H 0 25.698 -14.805 17.046 -6KI H13 H13 H H 0 25.218 -13.562 16.176 -6KI H14 H14 H H 0 26.644 -13.537 16.881 -6KI H15 H15 H H 0 29.195 -13.714 15.911 -6KI H16 H16 H H 0 30.060 -12.642 15.126 -6KI H17 H17 H H 0 31.135 -14.729 15.066 -6KI H18 H18 H H 0 30.732 -14.305 13.586 -6KI H19 H19 H H 0 29.862 -15.382 14.370 -6KI H20 H20 H H 0 32.034 -10.496 12.116 -6KI H21 H21 H H 0 32.594 -9.987 10.722 -6KI H22 H22 H H 0 33.587 -12.042 11.271 -6KI H23 H23 H H 0 32.712 -12.223 9.954 -6KI H24 H24 H H 0 32.155 -12.731 11.355 -6KI H25 H25 H H 0 32.025 -10.134 8.334 -6KI H26 H26 H H 0 30.761 -9.951 7.395 -6KI H27 H27 H H 0 31.929 -7.921 7.560 -6KI H28 H28 H H 0 31.747 -7.927 9.141 -6KI H29 H29 H H 0 30.481 -7.744 8.195 -6KI H30 H30 H H 0 27.069 -8.733 5.834 -6KI H31 H31 H H 0 25.644 -8.066 5.631 -6KI H32 H32 H H 0 27.300 -6.403 5.649 -6KI H33 H33 H H 0 27.772 -6.864 7.098 -6KI H34 H34 H H 0 26.341 -6.194 6.902 -6KI H35 H35 H H 0 22.928 -7.629 8.253 -6KI H36 H36 H H 0 23.799 -7.187 7.004 -6KI H37 H37 H H 0 21.872 -8.306 6.268 -6KI H38 H38 H H 0 22.277 -9.594 7.111 -6KI H39 H39 H H 0 23.154 -9.155 5.858 -6KI H40 H40 H H 0 20.327 -11.594 11.342 -6KI H41 H41 H H 0 20.897 -10.470 10.380 -6KI H42 H42 H H 0 19.620 -9.480 12.080 -6KI H43 H43 H H 0 21.133 -9.005 12.221 -6KI H44 H44 H H 0 20.558 -10.130 13.188 +6KI CO CO CO CO 2.00 26.450 -11.212 10.941 +6KI C10 C10 C CR5 0 28.379 -13.454 13.958 +6KI C11 C11 C CR5 0 27.091 -13.547 14.402 +6KI C13 C13 C CR5 0 28.352 -12.717 12.789 +6KI C14 C14 C C1 0 24.926 -12.674 13.571 +6KI C15 C15 C CR5 0 30.213 -10.045 9.412 +6KI C18 C18 C CR5 0 28.831 -10.036 9.441 +6KI C19 C19 C C1 0 27.986 -9.275 8.641 +6KI C1 C1 C CR5 0 24.522 -9.093 7.836 +6KI C2 C2 C CR5 0 25.813 -8.728 7.583 +6KI C3 C3 C CR5 0 26.604 -9.365 8.520 +6KI N1 N1 N NRD5 1 25.828 -10.102 9.367 +6KI C4 C4 C CR5 0 24.545 -9.925 8.940 +6KI C5 C5 C CR5 0 22.693 -12.247 12.579 +6KI C6 C6 C CR5 0 22.271 -11.642 11.430 +6KI C7 C7 C CR5 0 23.404 -11.228 10.752 +6KI N2 N2 N NRD5 -1 24.521 -11.545 11.467 +6KI C8 C8 C CR5 0 24.074 -12.162 12.598 +6KI C9 C9 C C1 0 23.452 -10.537 9.544 +6KI C12 C12 C CR5 0 26.307 -12.830 13.518 +6KI N3 N3 N NRD5 1 27.076 -12.321 12.514 +6KI C16 C16 C CR5 0 30.628 -10.924 10.370 +6KI C17 C17 C CR5 0 29.491 -11.443 10.961 +6KI N4 N4 N NRD5 -1 28.377 -10.877 10.414 +6KI C20 C20 C C1 0 29.444 -12.357 12.008 +6KI C21 C21 C CH2 0 21.833 -12.871 13.650 +6KI C22 C22 C CH3 0 21.466 -11.891 14.756 +6KI C23 C23 C CH2 0 26.615 -14.270 15.637 +6KI C24 C24 C CH3 0 26.574 -13.371 16.864 +6KI C25 C25 C CH2 0 29.599 -14.063 14.603 +6KI C26 C26 C CH3 0 29.914 -15.453 14.068 +6KI C27 C27 C CH2 0 32.054 -11.281 10.708 +6KI C28 C28 C CH3 0 32.558 -12.486 9.926 +6KI C29 C29 C CH2 0 31.093 -9.246 8.482 +6KI C30 C30 C CH3 0 31.443 -7.874 9.040 +6KI C31 C31 C CH2 0 26.293 -7.824 6.474 +6KI C32 C32 C CH3 0 26.380 -6.366 6.902 +6KI C33 C33 C CH2 0 23.297 -8.651 7.075 +6KI C34 C34 C CH3 0 22.930 -9.607 5.948 +6KI C35 C35 C CH2 0 20.843 -11.460 10.975 +6KI C36 C36 C CH3 0 20.252 -10.126 11.412 +6KI H1 H1 H H 0 24.521 -12.898 14.396 +6KI H2 H2 H H 0 28.398 -8.578 8.151 +6KI H3 H3 H H 0 22.648 -10.515 9.046 +6KI H4 H4 H H 0 30.246 -12.828 12.179 +6KI H5 H5 H H 0 22.310 -13.635 14.048 +6KI H6 H6 H H 0 21.006 -13.224 13.249 +6KI H7 H7 H H 0 20.917 -12.343 15.424 +6KI H8 H8 H H 0 20.966 -11.145 14.379 +6KI H9 H9 H H 0 22.279 -11.556 15.178 +6KI H10 H10 H H 0 27.206 -15.035 15.821 +6KI H11 H11 H H 0 25.713 -14.631 15.477 +6KI H12 H12 H H 0 26.262 -13.883 17.633 +6KI H13 H13 H H 0 25.967 -12.626 16.703 +6KI H14 H14 H H 0 27.468 -13.027 17.046 +6KI H15 H15 H H 0 29.466 -14.119 15.577 +6KI H16 H16 H H 0 30.376 -13.479 14.448 +6KI H17 H17 H H 0 30.708 -15.803 14.513 +6KI H18 H18 H H 0 30.077 -15.404 13.108 +6KI H19 H19 H H 0 29.159 -16.047 14.238 +6KI H20 H20 H H 0 32.122 -11.475 11.671 +6KI H21 H21 H H 0 32.640 -10.512 10.522 +6KI H22 H22 H H 0 33.481 -12.676 10.179 +6KI H23 H23 H H 0 32.517 -12.296 8.971 +6KI H24 H24 H H 0 32.002 -13.261 10.126 +6KI H25 H25 H H 0 31.925 -9.742 8.307 +6KI H26 H26 H H 0 30.635 -9.131 7.618 +6KI H27 H27 H H 0 32.010 -7.399 8.405 +6KI H28 H28 H H 0 31.920 -7.978 9.885 +6KI H29 H29 H H 0 30.626 -7.364 9.190 +6KI H30 H30 H H 0 27.182 -8.121 6.173 +6KI H31 H31 H H 0 25.684 -7.895 5.704 +6KI H32 H32 H H 0 26.692 -5.825 6.154 +6KI H33 H33 H H 0 27.004 -6.281 7.646 +6KI H34 H34 H H 0 25.499 -6.054 7.181 +6KI H35 H35 H H 0 22.535 -8.581 7.694 +6KI H36 H36 H H 0 23.449 -7.755 6.696 +6KI H37 H37 H H 0 22.135 -9.279 5.488 +6KI H38 H38 H H 0 22.749 -10.491 6.317 +6KI H39 H39 H H 0 23.669 -9.665 5.315 +6KI H40 H40 H H 0 20.285 -12.187 11.330 +6KI H41 H41 H H 0 20.804 -11.518 9.993 +6KI H42 H42 H H 0 19.334 -10.056 11.091 +6KI H43 H43 H H 0 20.782 -9.397 11.041 +6KI H44 H44 H H 0 20.260 -10.069 12.385 loop_ _chem_comp_acedrg.comp_id @@ -206,10 +205,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6KI N1 CO SING n 1.95 0.03 1.95 0.03 -6KI N4 CO SING n 1.95 0.03 1.95 0.03 -6KI CO N2 SING n 1.95 0.03 1.95 0.03 -6KI CO N3 SING n 1.95 0.03 1.95 0.03 +6KI N1 CO SINGLE n 1.95 0.03 1.95 0.03 +6KI N4 CO SINGLE n 1.95 0.03 1.95 0.03 +6KI CO N2 SINGLE n 1.95 0.03 1.95 0.03 +6KI CO N3 SINGLE n 1.95 0.03 1.95 0.03 6KI C33 C34 SINGLE n 1.522 0.0170 1.522 0.0170 6KI C31 C32 SINGLE n 1.522 0.0170 1.522 0.0170 6KI C2 C31 SINGLE n 1.502 0.0103 1.502 0.0103 @@ -306,172 +305,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6KI C13 C10 C11 108.632 3.00 -6KI C13 C10 C25 125.898 3.00 -6KI C11 C10 C25 125.469 3.00 -6KI C12 C11 C10 108.632 3.00 -6KI C12 C11 C23 125.898 3.00 -6KI C10 C11 C23 125.469 3.00 -6KI C20 C13 N3 122.751 3.00 -6KI C20 C13 C10 128.506 3.00 -6KI N3 C13 C10 108.743 1.50 -6KI C8 C14 C12 124.237 3.00 -6KI C8 C14 H1 117.882 3.00 -6KI C12 C14 H1 117.882 3.00 -6KI C29 C15 C18 125.898 3.00 -6KI C29 C15 C16 125.469 3.00 -6KI C18 C15 C16 108.632 3.00 -6KI C19 C18 C15 128.506 3.00 -6KI C19 C18 N4 122.751 3.00 -6KI C15 C18 N4 108.743 1.50 -6KI C3 C19 C18 124.237 3.00 -6KI C3 C19 H2 117.882 3.00 -6KI C18 C19 H2 117.882 3.00 -6KI C2 C1 C33 125.469 3.00 -6KI C2 C1 C4 108.632 3.00 -6KI C33 C1 C4 125.898 3.00 -6KI C31 C2 C1 125.469 3.00 -6KI C31 C2 C3 125.898 3.00 -6KI C1 C2 C3 108.632 3.00 -6KI C2 C3 C19 128.506 3.00 -6KI C2 C3 N1 108.743 1.50 -6KI C19 C3 N1 122.751 3.00 -6KI C3 N1 C4 105.249 3.00 -6KI C1 C4 N1 108.743 1.50 -6KI C1 C4 C9 128.506 3.00 -6KI N1 C4 C9 122.751 3.00 -6KI C6 C5 C8 108.632 3.00 -6KI C6 C5 C21 125.469 3.00 -6KI C8 C5 C21 125.898 3.00 -6KI C7 C6 C35 125.898 3.00 -6KI C7 C6 C5 108.632 3.00 -6KI C35 C6 C5 125.469 3.00 -6KI C9 C7 N2 122.751 3.00 -6KI C9 C7 C6 128.506 3.00 -6KI N2 C7 C6 108.743 1.50 -6KI C7 N2 C8 105.249 3.00 -6KI N2 C8 C5 108.743 1.50 -6KI N2 C8 C14 122.751 3.00 -6KI C5 C8 C14 128.506 3.00 -6KI C4 C9 C7 124.237 3.00 -6KI C4 C9 H3 117.882 3.00 -6KI C7 C9 H3 117.882 3.00 -6KI N3 C12 C14 122.751 3.00 -6KI N3 C12 C11 108.743 1.50 -6KI C14 C12 C11 128.506 3.00 -6KI C13 N3 C12 105.249 3.00 -6KI C15 C16 C27 125.469 3.00 -6KI C15 C16 C17 108.632 3.00 -6KI C27 C16 C17 125.898 3.00 -6KI N4 C17 C16 108.743 1.50 -6KI N4 C17 C20 122.751 3.00 -6KI C16 C17 C20 128.506 3.00 -6KI C18 N4 C17 105.249 3.00 -6KI C17 C20 C13 124.237 3.00 -6KI C17 C20 H4 117.882 3.00 -6KI C13 C20 H4 117.882 3.00 -6KI C5 C21 C22 112.705 1.50 -6KI C5 C21 H5 109.068 1.50 -6KI C5 C21 H6 109.068 1.50 -6KI C22 C21 H5 108.996 1.50 -6KI C22 C21 H6 108.996 1.50 -6KI H5 C21 H6 107.849 1.50 -6KI C21 C22 H7 109.532 1.50 -6KI C21 C22 H8 109.532 1.50 -6KI C21 C22 H9 109.532 1.50 -6KI H7 C22 H8 109.323 2.47 -6KI H7 C22 H9 109.323 2.47 -6KI H8 C22 H9 109.323 2.47 -6KI C11 C23 C24 112.705 1.50 -6KI C11 C23 H10 109.068 1.50 -6KI C11 C23 H11 109.068 1.50 -6KI C24 C23 H10 108.996 1.50 -6KI C24 C23 H11 108.996 1.50 -6KI H10 C23 H11 107.849 1.50 -6KI C23 C24 H12 109.532 1.50 -6KI C23 C24 H13 109.532 1.50 -6KI C23 C24 H14 109.532 1.50 -6KI H12 C24 H13 109.323 2.47 -6KI H12 C24 H14 109.323 2.47 -6KI H13 C24 H14 109.323 2.47 -6KI C10 C25 C26 112.705 1.50 -6KI C10 C25 H15 109.068 1.50 -6KI C10 C25 H16 109.068 1.50 -6KI C26 C25 H15 108.996 1.50 -6KI C26 C25 H16 108.996 1.50 -6KI H15 C25 H16 107.849 1.50 -6KI C25 C26 H17 109.532 1.50 -6KI C25 C26 H18 109.532 1.50 -6KI C25 C26 H19 109.532 1.50 -6KI H17 C26 H18 109.323 2.47 -6KI H17 C26 H19 109.323 2.47 -6KI H18 C26 H19 109.323 2.47 -6KI C16 C27 C28 112.705 1.50 -6KI C16 C27 H20 109.068 1.50 -6KI C16 C27 H21 109.068 1.50 -6KI C28 C27 H20 108.996 1.50 -6KI C28 C27 H21 108.996 1.50 -6KI H20 C27 H21 107.849 1.50 -6KI C27 C28 H22 109.532 1.50 -6KI C27 C28 H23 109.532 1.50 -6KI C27 C28 H24 109.532 1.50 -6KI H22 C28 H23 109.323 2.47 -6KI H22 C28 H24 109.323 2.47 -6KI H23 C28 H24 109.323 2.47 -6KI C30 C29 C15 112.705 1.50 -6KI C30 C29 H25 108.996 1.50 -6KI C30 C29 H26 108.996 1.50 -6KI C15 C29 H25 109.068 1.50 -6KI C15 C29 H26 109.068 1.50 -6KI H25 C29 H26 107.849 1.50 -6KI C29 C30 H27 109.532 1.50 -6KI C29 C30 H28 109.532 1.50 -6KI C29 C30 H29 109.532 1.50 -6KI H27 C30 H28 109.323 2.47 -6KI H27 C30 H29 109.323 2.47 -6KI H28 C30 H29 109.323 2.47 -6KI C32 C31 C2 112.705 1.50 -6KI C32 C31 H30 108.996 1.50 -6KI C32 C31 H31 108.996 1.50 -6KI C2 C31 H30 109.068 1.50 -6KI C2 C31 H31 109.068 1.50 -6KI H30 C31 H31 107.849 1.50 -6KI C31 C32 H32 109.532 1.50 -6KI C31 C32 H33 109.532 1.50 -6KI C31 C32 H34 109.532 1.50 -6KI H32 C32 H33 109.323 2.47 -6KI H32 C32 H34 109.323 2.47 -6KI H33 C32 H34 109.323 2.47 -6KI C34 C33 C1 112.705 1.50 -6KI C34 C33 H35 108.996 1.50 -6KI C34 C33 H36 108.996 1.50 -6KI C1 C33 H35 109.068 1.50 -6KI C1 C33 H36 109.068 1.50 -6KI H35 C33 H36 107.849 1.50 -6KI C33 C34 H37 109.532 1.50 -6KI C33 C34 H38 109.532 1.50 -6KI C33 C34 H39 109.532 1.50 -6KI H37 C34 H38 109.323 2.47 -6KI H37 C34 H39 109.323 2.47 -6KI H38 C34 H39 109.323 2.47 -6KI C6 C35 C36 112.705 1.50 -6KI C6 C35 H40 109.068 1.50 -6KI C6 C35 H41 109.068 1.50 -6KI C36 C35 H40 108.996 1.50 -6KI C36 C35 H41 108.996 1.50 -6KI H40 C35 H41 107.849 1.50 -6KI C35 C36 H42 109.532 1.50 -6KI C35 C36 H43 109.532 1.50 -6KI C35 C36 H44 109.532 1.50 -6KI H42 C36 H43 109.323 2.47 -6KI H42 C36 H44 109.323 2.47 -6KI H43 C36 H44 109.323 2.47 -6KI N1 CO N4 90.035 6.162 -6KI N1 CO N2 90.035 6.162 -6KI N1 CO N3 180.0 9.667 -6KI N4 CO N2 180.0 9.667 -6KI N4 CO N3 90.035 6.162 -6KI N2 CO N3 90.035 6.162 +6KI CO N1 C3 127.3755 5.0 +6KI CO N1 C4 127.3755 5.0 +6KI CO N4 C18 127.3755 5.0 +6KI CO N4 C17 127.3755 5.0 +6KI CO N2 C7 127.3755 5.0 +6KI CO N2 C8 127.3755 5.0 +6KI CO N3 C13 127.3755 5.0 +6KI CO N3 C12 127.3755 5.0 +6KI C13 C10 C11 108.632 3.00 +6KI C13 C10 C25 125.898 3.00 +6KI C11 C10 C25 125.469 3.00 +6KI C12 C11 C10 108.632 3.00 +6KI C12 C11 C23 125.898 3.00 +6KI C10 C11 C23 125.469 3.00 +6KI C20 C13 N3 122.751 3.00 +6KI C20 C13 C10 128.506 3.00 +6KI N3 C13 C10 108.743 1.50 +6KI C8 C14 C12 124.237 3.00 +6KI C8 C14 H1 117.882 3.00 +6KI C12 C14 H1 117.882 3.00 +6KI C29 C15 C18 125.898 3.00 +6KI C29 C15 C16 125.469 3.00 +6KI C18 C15 C16 108.632 3.00 +6KI C19 C18 C15 128.506 3.00 +6KI C19 C18 N4 122.751 3.00 +6KI C15 C18 N4 108.743 1.50 +6KI C3 C19 C18 124.237 3.00 +6KI C3 C19 H2 117.882 3.00 +6KI C18 C19 H2 117.882 3.00 +6KI C2 C1 C33 125.469 3.00 +6KI C2 C1 C4 108.632 3.00 +6KI C33 C1 C4 125.898 3.00 +6KI C31 C2 C1 125.469 3.00 +6KI C31 C2 C3 125.898 3.00 +6KI C1 C2 C3 108.632 3.00 +6KI C2 C3 C19 128.506 3.00 +6KI C2 C3 N1 108.743 1.50 +6KI C19 C3 N1 122.751 3.00 +6KI C3 N1 C4 105.249 3.00 +6KI C1 C4 N1 108.743 1.50 +6KI C1 C4 C9 128.506 3.00 +6KI N1 C4 C9 122.751 3.00 +6KI C6 C5 C8 108.632 3.00 +6KI C6 C5 C21 125.469 3.00 +6KI C8 C5 C21 125.898 3.00 +6KI C7 C6 C35 125.898 3.00 +6KI C7 C6 C5 108.632 3.00 +6KI C35 C6 C5 125.469 3.00 +6KI C9 C7 N2 122.751 3.00 +6KI C9 C7 C6 128.506 3.00 +6KI N2 C7 C6 108.743 1.50 +6KI C7 N2 C8 105.249 3.00 +6KI N2 C8 C5 108.743 1.50 +6KI N2 C8 C14 122.751 3.00 +6KI C5 C8 C14 128.506 3.00 +6KI C4 C9 C7 124.237 3.00 +6KI C4 C9 H3 117.882 3.00 +6KI C7 C9 H3 117.882 3.00 +6KI N3 C12 C14 122.751 3.00 +6KI N3 C12 C11 108.743 1.50 +6KI C14 C12 C11 128.506 3.00 +6KI C13 N3 C12 105.249 3.00 +6KI C15 C16 C27 125.469 3.00 +6KI C15 C16 C17 108.632 3.00 +6KI C27 C16 C17 125.898 3.00 +6KI N4 C17 C16 108.743 1.50 +6KI N4 C17 C20 122.751 3.00 +6KI C16 C17 C20 128.506 3.00 +6KI C18 N4 C17 105.249 3.00 +6KI C17 C20 C13 124.237 3.00 +6KI C17 C20 H4 117.882 3.00 +6KI C13 C20 H4 117.882 3.00 +6KI C5 C21 C22 112.705 1.50 +6KI C5 C21 H5 109.068 1.50 +6KI C5 C21 H6 109.068 1.50 +6KI C22 C21 H5 108.996 1.50 +6KI C22 C21 H6 108.996 1.50 +6KI H5 C21 H6 107.849 1.50 +6KI C21 C22 H7 109.532 1.50 +6KI C21 C22 H8 109.532 1.50 +6KI C21 C22 H9 109.532 1.50 +6KI H7 C22 H8 109.323 2.47 +6KI H7 C22 H9 109.323 2.47 +6KI H8 C22 H9 109.323 2.47 +6KI C11 C23 C24 112.705 1.50 +6KI C11 C23 H10 109.068 1.50 +6KI C11 C23 H11 109.068 1.50 +6KI C24 C23 H10 108.996 1.50 +6KI C24 C23 H11 108.996 1.50 +6KI H10 C23 H11 107.849 1.50 +6KI C23 C24 H12 109.532 1.50 +6KI C23 C24 H13 109.532 1.50 +6KI C23 C24 H14 109.532 1.50 +6KI H12 C24 H13 109.323 2.47 +6KI H12 C24 H14 109.323 2.47 +6KI H13 C24 H14 109.323 2.47 +6KI C10 C25 C26 112.705 1.50 +6KI C10 C25 H15 109.068 1.50 +6KI C10 C25 H16 109.068 1.50 +6KI C26 C25 H15 108.996 1.50 +6KI C26 C25 H16 108.996 1.50 +6KI H15 C25 H16 107.849 1.50 +6KI C25 C26 H17 109.532 1.50 +6KI C25 C26 H18 109.532 1.50 +6KI C25 C26 H19 109.532 1.50 +6KI H17 C26 H18 109.323 2.47 +6KI H17 C26 H19 109.323 2.47 +6KI H18 C26 H19 109.323 2.47 +6KI C16 C27 C28 112.705 1.50 +6KI C16 C27 H20 109.068 1.50 +6KI C16 C27 H21 109.068 1.50 +6KI C28 C27 H20 108.996 1.50 +6KI C28 C27 H21 108.996 1.50 +6KI H20 C27 H21 107.849 1.50 +6KI C27 C28 H22 109.532 1.50 +6KI C27 C28 H23 109.532 1.50 +6KI C27 C28 H24 109.532 1.50 +6KI H22 C28 H23 109.323 2.47 +6KI H22 C28 H24 109.323 2.47 +6KI H23 C28 H24 109.323 2.47 +6KI C30 C29 C15 112.705 1.50 +6KI C30 C29 H25 108.996 1.50 +6KI C30 C29 H26 108.996 1.50 +6KI C15 C29 H25 109.068 1.50 +6KI C15 C29 H26 109.068 1.50 +6KI H25 C29 H26 107.849 1.50 +6KI C29 C30 H27 109.532 1.50 +6KI C29 C30 H28 109.532 1.50 +6KI C29 C30 H29 109.532 1.50 +6KI H27 C30 H28 109.323 2.47 +6KI H27 C30 H29 109.323 2.47 +6KI H28 C30 H29 109.323 2.47 +6KI C32 C31 C2 112.705 1.50 +6KI C32 C31 H30 108.996 1.50 +6KI C32 C31 H31 108.996 1.50 +6KI C2 C31 H30 109.068 1.50 +6KI C2 C31 H31 109.068 1.50 +6KI H30 C31 H31 107.849 1.50 +6KI C31 C32 H32 109.532 1.50 +6KI C31 C32 H33 109.532 1.50 +6KI C31 C32 H34 109.532 1.50 +6KI H32 C32 H33 109.323 2.47 +6KI H32 C32 H34 109.323 2.47 +6KI H33 C32 H34 109.323 2.47 +6KI C34 C33 C1 112.705 1.50 +6KI C34 C33 H35 108.996 1.50 +6KI C34 C33 H36 108.996 1.50 +6KI C1 C33 H35 109.068 1.50 +6KI C1 C33 H36 109.068 1.50 +6KI H35 C33 H36 107.849 1.50 +6KI C33 C34 H37 109.532 1.50 +6KI C33 C34 H38 109.532 1.50 +6KI C33 C34 H39 109.532 1.50 +6KI H37 C34 H38 109.323 2.47 +6KI H37 C34 H39 109.323 2.47 +6KI H38 C34 H39 109.323 2.47 +6KI C6 C35 C36 112.705 1.50 +6KI C6 C35 H40 109.068 1.50 +6KI C6 C35 H41 109.068 1.50 +6KI C36 C35 H40 108.996 1.50 +6KI C36 C35 H41 108.996 1.50 +6KI H40 C35 H41 107.849 1.50 +6KI C35 C36 H42 109.532 1.50 +6KI C35 C36 H43 109.532 1.50 +6KI C35 C36 H44 109.532 1.50 +6KI H42 C36 H43 109.323 2.47 +6KI H42 C36 H44 109.323 2.47 +6KI H43 C36 H44 109.323 2.47 +6KI N1 CO N4 90.04 6.16 +6KI N1 CO N2 90.04 6.16 +6KI N1 CO N3 180.0 9.67 +6KI N4 CO N2 180.0 9.67 +6KI N4 CO N3 90.04 6.16 +6KI N2 CO N3 90.04 6.16 loop_ _chem_comp_tor.comp_id @@ -483,128 +490,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6KI const_93 C13 C10 C11 C12 0.000 0.0 1 -6KI const_96 C25 C10 C11 C23 0.000 0.0 1 -6KI const_sp2_sp2_1 C11 C10 C13 N3 0.000 0.0 1 -6KI const_sp2_sp2_4 C25 C10 C13 C20 0.000 0.0 1 -6KI sp2_sp3_38 C13 C10 C25 C26 -90.000 20.0 6 -6KI const_35 C1 C4 N1 C3 0.000 0.0 1 -6KI sp2_sp2_61 C1 C4 C9 C7 180.000 5.0 2 -6KI sp2_sp2_64 N1 C4 C9 H3 180.000 5.0 2 -6KI const_37 C8 C5 C6 C7 0.000 0.0 1 -6KI const_40 C21 C5 C6 C35 0.000 0.0 1 -6KI const_77 C6 C5 C8 N2 0.000 0.0 1 -6KI const_80 C21 C5 C8 C14 0.000 0.0 1 -6KI sp2_sp3_32 C6 C5 C21 C22 -90.000 20.0 6 -6KI const_41 C5 C6 C7 N2 0.000 0.0 1 -6KI const_44 C35 C6 C7 C9 0.000 0.0 1 -6KI sp2_sp3_26 C7 C6 C35 C36 -90.000 20.0 6 -6KI const_45 C6 C7 N2 C8 0.000 0.0 1 -6KI sp2_sp2_69 C6 C7 C9 C4 180.000 5.0 2 -6KI sp2_sp2_72 N2 C7 C9 H3 180.000 5.0 2 -6KI const_47 C5 C8 N2 C7 0.000 0.0 1 -6KI const_sp2_sp2_7 C11 C12 N3 C13 0.000 0.0 1 -6KI const_sp2_sp2_9 C10 C11 C12 N3 0.000 0.0 1 -6KI const_12 C23 C11 C12 C14 0.000 0.0 1 -6KI sp2_sp3_44 C12 C11 C23 C24 -90.000 20.0 6 -6KI const_21 C15 C16 C17 N4 0.000 0.0 1 -6KI const_24 C27 C16 C17 C20 0.000 0.0 1 -6KI sp2_sp3_20 C15 C16 C27 C28 -90.000 20.0 6 -6KI const_19 C16 C17 N4 C18 0.000 0.0 1 -6KI sp2_sp2_73 C16 C17 C20 C13 180.000 5.0 2 -6KI sp2_sp2_76 N4 C17 C20 H4 180.000 5.0 2 -6KI sp3_sp3_46 C5 C21 C22 H7 180.000 10.0 3 -6KI sp3_sp3_64 C11 C23 C24 H12 180.000 10.0 3 -6KI sp3_sp3_55 C10 C25 C26 H17 180.000 10.0 3 -6KI const_sp2_sp2_5 C10 C13 N3 C12 0.000 0.0 1 -6KI sp2_sp2_85 C10 C13 C20 C17 180.000 5.0 2 -6KI sp2_sp2_88 N3 C13 C20 H4 180.000 5.0 2 -6KI sp3_sp3_28 C16 C27 C28 H22 180.000 10.0 3 -6KI sp3_sp3_19 C15 C29 C30 H27 180.000 10.0 3 -6KI sp3_sp3_10 C2 C31 C32 H32 180.000 10.0 3 -6KI sp3_sp3_1 C1 C33 C34 H37 180.000 10.0 3 -6KI sp3_sp3_37 C6 C35 C36 H42 180.000 10.0 3 -6KI sp2_sp2_81 C12 C14 C8 C5 180.000 5.0 2 -6KI sp2_sp2_84 H1 C14 C8 N2 180.000 5.0 2 -6KI sp2_sp2_89 C11 C12 C14 C8 180.000 5.0 2 -6KI sp2_sp2_92 N3 C12 C14 H1 180.000 5.0 2 -6KI const_65 C18 C15 C16 C17 0.000 0.0 1 -6KI const_68 C29 C15 C16 C27 0.000 0.0 1 -6KI sp2_sp3_14 C18 C15 C29 C30 -90.000 20.0 6 -6KI const_13 C16 C15 C18 N4 0.000 0.0 1 -6KI const_16 C29 C15 C18 C19 0.000 0.0 1 -6KI const_17 C15 C18 N4 C17 0.000 0.0 1 -6KI sp2_sp2_57 C15 C18 C19 C3 180.000 5.0 2 -6KI sp2_sp2_60 N4 C18 C19 H2 180.000 5.0 2 -6KI sp2_sp2_53 C18 C19 C3 C2 180.000 5.0 2 -6KI sp2_sp2_56 H2 C19 C3 N1 180.000 5.0 2 -6KI const_49 C2 C1 C4 N1 0.000 0.0 1 -6KI const_52 C33 C1 C4 C9 0.000 0.0 1 -6KI sp2_sp3_8 C2 C1 C33 C34 -90.000 20.0 6 -6KI const_25 C4 C1 C2 C3 0.000 0.0 1 -6KI const_28 C33 C1 C2 C31 0.000 0.0 1 -6KI sp2_sp3_2 C1 C2 C31 C32 -90.000 20.0 6 -6KI const_29 C1 C2 C3 N1 0.000 0.0 1 -6KI const_32 C31 C2 C3 C19 0.000 0.0 1 -6KI const_33 C2 C3 N1 C4 0.000 0.0 1 +6KI const_0 C25 C10 C11 C23 0.000 0.0 1 +6KI const_1 C25 C10 C13 C20 0.000 0.0 1 +6KI sp2_sp3_1 C13 C10 C25 C26 -90.000 20.0 6 +6KI const_2 C9 C4 N1 C3 180.000 0.0 1 +6KI sp2_sp2_1 C1 C4 C9 C7 180.000 5.0 2 +6KI const_3 C21 C5 C6 C35 0.000 0.0 1 +6KI const_4 C21 C5 C8 C14 0.000 0.0 1 +6KI sp2_sp3_2 C6 C5 C21 C22 -90.000 20.0 6 +6KI const_5 C35 C6 C7 C9 0.000 0.0 1 +6KI sp2_sp3_3 C7 C6 C35 C36 -90.000 20.0 6 +6KI const_6 C9 C7 N2 C8 180.000 0.0 1 +6KI sp2_sp2_2 N2 C7 C9 C4 0.000 5.0 2 +6KI const_7 C14 C8 N2 C7 180.000 0.0 1 +6KI const_8 C14 C12 N3 C13 180.000 0.0 1 +6KI const_9 C23 C11 C12 C14 0.000 0.0 1 +6KI sp2_sp3_4 C12 C11 C23 C24 -90.000 20.0 6 +6KI const_10 C27 C16 C17 C20 0.000 0.0 1 +6KI sp2_sp3_5 C15 C16 C27 C28 -90.000 20.0 6 +6KI const_11 C20 C17 N4 C18 180.000 0.0 1 +6KI sp2_sp2_3 N4 C17 C20 C13 0.000 5.0 2 +6KI sp3_sp3_1 C5 C21 C22 H7 180.000 10.0 3 +6KI sp3_sp3_2 C11 C23 C24 H12 180.000 10.0 3 +6KI sp3_sp3_3 C10 C25 C26 H17 180.000 10.0 3 +6KI const_12 C20 C13 N3 C12 180.000 0.0 1 +6KI sp2_sp2_4 N3 C13 C20 C17 0.000 5.0 2 +6KI sp3_sp3_4 C16 C27 C28 H22 180.000 10.0 3 +6KI sp3_sp3_5 C15 C29 C30 H27 180.000 10.0 3 +6KI sp3_sp3_6 C2 C31 C32 H32 180.000 10.0 3 +6KI sp3_sp3_7 C1 C33 C34 H37 180.000 10.0 3 +6KI sp3_sp3_8 C6 C35 C36 H42 180.000 10.0 3 +6KI sp2_sp2_5 C12 C14 C8 N2 0.000 5.0 2 +6KI sp2_sp2_6 N3 C12 C14 C8 0.000 5.0 2 +6KI const_13 C29 C15 C16 C27 0.000 0.0 1 +6KI sp2_sp3_6 C18 C15 C29 C30 -90.000 20.0 6 +6KI const_14 C29 C15 C18 C19 0.000 0.0 1 +6KI const_15 C19 C18 N4 C17 180.000 0.0 1 +6KI sp2_sp2_7 C15 C18 C19 C3 180.000 5.0 2 +6KI sp2_sp2_8 C18 C19 C3 C2 180.000 5.0 2 +6KI const_16 C33 C1 C4 C9 0.000 0.0 1 +6KI sp2_sp3_7 C2 C1 C33 C34 -90.000 20.0 6 +6KI const_17 C33 C1 C2 C31 0.000 0.0 1 +6KI sp2_sp3_8 C1 C2 C31 C32 -90.000 20.0 6 +6KI const_18 C31 C2 C3 C19 0.000 0.0 1 +6KI const_19 C19 C3 N1 C4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -6KI plan-1 C10 0.020 -6KI plan-1 C11 0.020 -6KI plan-1 C12 0.020 -6KI plan-1 C13 0.020 -6KI plan-1 C14 0.020 -6KI plan-1 C20 0.020 -6KI plan-1 C23 0.020 -6KI plan-1 C25 0.020 -6KI plan-1 N3 0.020 -6KI plan-2 C1 0.020 -6KI plan-2 C19 0.020 -6KI plan-2 C2 0.020 -6KI plan-2 C3 0.020 -6KI plan-2 C31 0.020 -6KI plan-2 C33 0.020 -6KI plan-2 C4 0.020 -6KI plan-2 C9 0.020 -6KI plan-2 N1 0.020 -6KI plan-3 C14 0.020 -6KI plan-3 C21 0.020 -6KI plan-3 C35 0.020 -6KI plan-3 C5 0.020 -6KI plan-3 C6 0.020 -6KI plan-3 C7 0.020 -6KI plan-3 C8 0.020 -6KI plan-3 C9 0.020 -6KI plan-3 N2 0.020 -6KI plan-4 C15 0.020 -6KI plan-4 C16 0.020 -6KI plan-4 C17 0.020 -6KI plan-4 C18 0.020 -6KI plan-4 C19 0.020 -6KI plan-4 C20 0.020 -6KI plan-4 C27 0.020 -6KI plan-4 C29 0.020 -6KI plan-4 N4 0.020 -6KI plan-5 C12 0.020 -6KI plan-5 C14 0.020 -6KI plan-5 C8 0.020 -6KI plan-5 H1 0.020 -6KI plan-6 C18 0.020 -6KI plan-6 C19 0.020 -6KI plan-6 C3 0.020 -6KI plan-6 H2 0.020 -6KI plan-7 C4 0.020 -6KI plan-7 C7 0.020 -6KI plan-7 C9 0.020 -6KI plan-7 H3 0.020 -6KI plan-8 C13 0.020 -6KI plan-8 C17 0.020 -6KI plan-8 C20 0.020 -6KI plan-8 H4 0.020 +6KI plan-9 CO 0.060 +6KI plan-9 N1 0.060 +6KI plan-9 C3 0.060 +6KI plan-9 C4 0.060 +6KI plan-10 CO 0.060 +6KI plan-10 N4 0.060 +6KI plan-10 C18 0.060 +6KI plan-10 C17 0.060 +6KI plan-11 CO 0.060 +6KI plan-11 N2 0.060 +6KI plan-11 C7 0.060 +6KI plan-11 C8 0.060 +6KI plan-12 CO 0.060 +6KI plan-12 N3 0.060 +6KI plan-12 C13 0.060 +6KI plan-12 C12 0.060 +6KI plan-1 C10 0.020 +6KI plan-1 C11 0.020 +6KI plan-1 C12 0.020 +6KI plan-1 C13 0.020 +6KI plan-1 C14 0.020 +6KI plan-1 C20 0.020 +6KI plan-1 C23 0.020 +6KI plan-1 C25 0.020 +6KI plan-1 N3 0.020 +6KI plan-2 C1 0.020 +6KI plan-2 C19 0.020 +6KI plan-2 C2 0.020 +6KI plan-2 C3 0.020 +6KI plan-2 C31 0.020 +6KI plan-2 C33 0.020 +6KI plan-2 C4 0.020 +6KI plan-2 C9 0.020 +6KI plan-2 N1 0.020 +6KI plan-3 C14 0.020 +6KI plan-3 C21 0.020 +6KI plan-3 C35 0.020 +6KI plan-3 C5 0.020 +6KI plan-3 C6 0.020 +6KI plan-3 C7 0.020 +6KI plan-3 C8 0.020 +6KI plan-3 C9 0.020 +6KI plan-3 N2 0.020 +6KI plan-4 C15 0.020 +6KI plan-4 C16 0.020 +6KI plan-4 C17 0.020 +6KI plan-4 C18 0.020 +6KI plan-4 C19 0.020 +6KI plan-4 C20 0.020 +6KI plan-4 C27 0.020 +6KI plan-4 C29 0.020 +6KI plan-4 N4 0.020 +6KI plan-5 C12 0.020 +6KI plan-5 C14 0.020 +6KI plan-5 C8 0.020 +6KI plan-5 H1 0.020 +6KI plan-6 C18 0.020 +6KI plan-6 C19 0.020 +6KI plan-6 C3 0.020 +6KI plan-6 H2 0.020 +6KI plan-7 C4 0.020 +6KI plan-7 C7 0.020 +6KI plan-7 C9 0.020 +6KI plan-7 H3 0.020 +6KI plan-8 C13 0.020 +6KI plan-8 C17 0.020 +6KI plan-8 C20 0.020 +6KI plan-8 H4 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -637,14 +640,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6KI acedrg 289 "dictionary generator" -6KI acedrg_database 12 "data source" -6KI rdkit 2019.09.1 "Chemoinformatics tool" -6KI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6KI servalcat 0.4.62 'optimization tool' +6KI acedrg 311 'dictionary generator' +6KI 'acedrg_database' 12 'data source' +6KI rdkit 2019.09.1 'Chemoinformatics tool' +6KI servalcat 0.4.93 'optimization tool' +6KI metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6LL.cif b/6/6LL.cif index 4d620628ed..fe47cee42e 100644 --- a/6/6LL.cif +++ b/6/6LL.cif @@ -7,75 +7,125 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -6LL 6LL TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM NON-POLYMER 1 0 . +6LL 6LL TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM NON-POLYMER 14 0 . data_comp_6LL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6LL MO3 MO MO 0 79.861 -13.371 34.877 -6LL O3 O O -2 78.283 -13.951 35.904 -6LL MO2 MO MO 0 77.891 -13.747 37.824 -6LL O2 O O -2 79.687 -14.108 38.547 -6LL O4 O O -2 76.246 -12.935 37.105 -6LL O8 O O -2 77.118 -15.461 38.411 -6LL MO1 MO MO 0 79.657 -12.580 39.789 -6LL O7 O O -2 80.501 -13.592 41.253 -6LL O1 O O -2 81.276 -11.700 39.091 -6LL O5 O O -2 79.741 -11.470 35.377 -6LL O6 O O -2 81.144 -12.750 36.236 -6LL O9 O O -2 81.534 -12.523 34.276 -6LL O18 O O -2 77.772 -13.145 39.696 -6LL O13 O O -2 78.759 -11.156 40.813 -6LL O14 O O -2 78.687 -11.981 38.182 -6LL O11 O O -2 80.423 -15.085 34.085 -6LL O12 O O -2 78.770 -12.600 33.429 +6LL MO3 MO3 MO MO 0.00 79.827 -13.336 34.993 +6LL O3 O3 O O -2.00 78.795 -13.567 36.325 +6LL MO2 MO2 MO MO 0.00 78.150 -13.582 37.898 +6LL O2 O2 O O -2.00 79.639 -14.061 38.563 +6LL O4 O4 O O -2.00 76.596 -12.973 37.576 +6LL O8 O8 O O -2.00 77.712 -15.222 37.990 +6LL MO1 MO1 MO MO 0.00 79.368 -12.710 39.560 +6LL O7 O7 O O -2.00 79.663 -13.637 40.954 +6LL O1 O1 O O -2.00 80.952 -12.194 39.221 +6LL O5 O5 O O -2.00 79.840 -11.655 35.249 +6LL O6 O6 O O -2.00 81.162 -13.298 36.045 +6LL O9 O9 O O -2.00 81.109 -12.996 33.930 +6LL O18 O18 O O -2.00 77.801 -13.369 39.548 +6LL O13 O13 O O -2.00 78.786 -11.324 40.352 +6LL O14 O14 O O -2.00 78.793 -12.023 38.115 +6LL O11 O11 O O -2.00 80.188 -14.983 34.777 +6LL O12 O12 O O -2.00 78.735 -13.206 33.696 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6LL MO3 O11 DOUB 1.970 0.04 1.970 0.04 -6LL MO3 O12 DOUB 1.970 0.04 1.970 0.04 -6LL MO3 O5 DOUB 1.970 0.04 1.970 0.04 -6LL MO3 O6 DOUB 1.970 0.04 1.970 0.04 -6LL MO3 O9 DOUB 1.970 0.04 1.970 0.04 -6LL MO3 O3 SING 1.970 0.04 1.970 0.04 -6LL O3 MO2 SING 1.970 0.04 1.970 0.04 -6LL MO2 O2 SING 1.970 0.04 1.970 0.04 -6LL MO2 O4 DOUB 1.970 0.04 1.970 0.04 -6LL MO2 O8 DOUB 1.970 0.04 1.970 0.04 -6LL MO2 O18 SING 1.970 0.04 1.970 0.04 -6LL MO1 O7 DOUB 1.970 0.04 1.970 0.04 -6LL MO1 O1 DOUB 1.970 0.04 1.970 0.04 -6LL MO2 O14 SING 1.970 0.04 1.970 0.04 -6LL MO1 O13 DOUB 1.970 0.04 1.970 0.04 -6LL MO1 O2 SING 1.970 0.04 1.970 0.04 -6LL MO1 O14 SING 1.970 0.04 1.970 0.04 -6LL MO1 O18 SING 1.970 0.04 1.970 0.04 - -loop_ -_acedrg_chem_comp_description_generator.comp_id -_acedrg_chem_comp_description_generator.program_name -_acedrg_chem_comp_description_generator.program_version -_acedrg_chem_comp_description_generator.descriptor -6LL acedrg 300 "dictionary generator" -6LL acedrg_database 12 "data source" +6LL MO3 O11 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O12 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O5 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O6 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O9 DOUB 1.7 0.02 1.7 0.02 +6LL MO3 O3 SING 1.7 0.02 1.7 0.02 +6LL O3 MO2 SING 1.7 0.02 1.7 0.02 +6LL MO2 O2 SING 1.7 0.02 1.7 0.02 +6LL MO2 O4 DOUB 1.7 0.02 1.7 0.02 +6LL MO2 O8 DOUB 1.7 0.02 1.7 0.02 +6LL MO2 O18 SING 1.7 0.02 1.7 0.02 +6LL MO1 O7 DOUB 1.7 0.02 1.7 0.02 +6LL MO1 O1 DOUB 1.7 0.02 1.7 0.02 +6LL MO2 O14 SING 1.7 0.02 1.7 0.02 +6LL MO1 O13 DOUB 1.7 0.02 1.7 0.02 +6LL MO1 O2 SING 1.7 0.02 1.7 0.02 +6LL MO1 O14 SING 1.7 0.02 1.7 0.02 +6LL MO1 O18 SING 1.7 0.02 1.7 0.02 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6LL servalcat 0.4.88 'optimization tool' +6LL acedrg 311 'dictionary generator' +6LL 'acedrg_database' 12 'data source' +6LL rdkit 2019.09.1 'Chemoinformatics tool' +6LL metalCoord 0.1.63 'metal coordination analysis' +6LL servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6LL O7 MO1 O1 89.16 10.96 +6LL O7 MO1 O13 89.16 10.96 +6LL O7 MO1 O2 89.16 10.96 +6LL O7 MO1 O14 159.86 8.56 +6LL O7 MO1 O18 89.16 10.96 +6LL O1 MO1 O13 89.16 10.96 +6LL O1 MO1 O2 89.16 10.96 +6LL O1 MO1 O14 89.16 10.96 +6LL O1 MO1 O18 159.81 8.42 +6LL O13 MO1 O2 159.86 8.56 +6LL O13 MO1 O14 89.16 10.96 +6LL O13 MO1 O18 89.16 10.96 +6LL O2 MO1 O14 89.16 10.96 +6LL O2 MO1 O18 89.16 10.96 +6LL O14 MO1 O18 89.16 10.96 +6LL O3 MO2 O2 89.16 10.99 +6LL O3 MO2 O4 89.16 10.99 +6LL O3 MO2 O8 89.16 10.99 +6LL O3 MO2 O18 159.76 8.52 +6LL O3 MO2 O14 89.16 10.99 +6LL O2 MO2 O4 159.83 8.68 +6LL O2 MO2 O8 89.16 10.99 +6LL O2 MO2 O18 89.16 10.99 +6LL O2 MO2 O14 89.16 10.99 +6LL O4 MO2 O8 89.16 10.99 +6LL O4 MO2 O18 89.16 10.99 +6LL O4 MO2 O14 89.16 10.99 +6LL O8 MO2 O18 89.16 10.99 +6LL O8 MO2 O14 159.76 8.52 +6LL O18 MO2 O14 89.16 10.99 +6LL O11 MO3 O12 89.15 11.05 +6LL O11 MO3 O5 159.67 8.63 +6LL O11 MO3 O6 89.15 11.05 +6LL O11 MO3 O9 89.15 11.05 +6LL O11 MO3 O3 89.15 11.05 +6LL O12 MO3 O5 89.15 11.05 +6LL O12 MO3 O6 159.61 8.48 +6LL O12 MO3 O9 89.15 11.05 +6LL O12 MO3 O3 89.15 11.05 +6LL O5 MO3 O6 89.15 11.05 +6LL O5 MO3 O9 89.15 11.05 +6LL O5 MO3 O3 89.15 11.05 +6LL O6 MO3 O9 89.15 11.05 +6LL O6 MO3 O3 89.15 11.05 +6LL O9 MO3 O3 159.61 8.48 diff --git a/6/6M0.cif b/6/6M0.cif new file mode 100644 index 0000000000..3aa9e03171 --- /dev/null +++ b/6/6M0.cif @@ -0,0 +1,292 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6M0 6M0 "MO(6)-O(26) Cluster" NON-POLYMER 42 26 . + +data_comp_6M0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6M0 MO2 MO2 MO MO 7.00 54.248 26.969 29.223 +6M0 MO1 MO1 MO MO 5.00 55.117 24.383 24.841 +6M0 MO5 MO5 MO MO 9.00 56.566 26.935 24.831 +6M0 MO6 MO6 MO MO 8.00 54.512 28.366 26.616 +6M0 MO4 MO4 MO MO 9.00 57.933 24.343 25.636 +6M0 MO3 MO3 MO MO 6.00 57.212 23.125 28.543 +6M0 O1 O1 O O -1 55.567 26.015 28.747 +6M0 O2 O2 O O -2 55.222 26.986 25.893 +6M0 O3 O3 O O -2 57.734 24.452 27.331 +6M0 O4 O4 O O -2 57.109 25.801 25.987 +6M0 O5 O5 O O -2 53.796 27.164 27.591 +6M0 O6 O6 O O -1 52.621 27.315 29.574 +6M0 O7 O7 O O -1 54.502 26.197 30.718 +6M0 O8 O8 O O -1 54.223 25.427 28.519 +6M0 O9 O9 O O -1 54.764 28.252 30.212 +6M0 O10 O10 O O -1 58.057 21.792 28.035 +6M0 O11 O11 O O -1 56.496 22.497 30.112 +6M0 O12 O12 O O -1 58.425 23.928 29.654 +6M0 O13 O13 O O -1 55.573 22.856 27.753 +6M0 O14 O14 O O -1 58.645 24.250 24.090 +6M0 O15 O15 O O -1 59.444 25.131 25.683 +6M0 O16 O16 O O -1 59.140 23.141 25.640 +6M0 O17 O17 O O -2 56.648 23.363 25.102 +6M0 O18 O18 O O -1 57.994 27.129 23.919 +6M0 O19 O19 O O -1 56.293 28.213 23.736 +6M0 O20 O20 O O -1 57.759 27.782 25.705 +6M0 O21 O21 O O -2 55.818 25.781 23.829 +6M0 O22 O22 O O -1 54.316 29.539 25.406 +6M0 O23 O23 O O -1 53.352 29.443 27.256 +6M0 O24 O24 O O -1 55.786 28.965 27.574 +6M0 O25 O25 O O -1 53.570 28.272 25.207 +6M0 O26 O26 O O -1 54.208 23.342 23.471 +6M0 HO6 HO6 H H 0 52.127 26.639 29.353 +6M0 HO7 HO7 H H 0 53.840 25.675 30.918 +6M0 HO9 HO9 H H 0 54.403 28.990 29.939 +6M0 HO10 HO10 H H 0 57.501 21.183 27.770 +6M0 HO11 HO11 H H 0 55.992 23.108 30.463 +6M0 HO12 HO12 H H 0 58.010 24.444 30.212 +6M0 HO13 HO13 H H 0 54.929 22.830 28.331 +6M0 HO14 HO14 H H 0 58.068 24.328 23.449 +6M0 HO15 HO15 H H 0 59.496 25.741 26.296 +6M0 HO16 HO16 H H 0 58.812 22.345 25.538 +6M0 HO18 HO18 H H 0 57.994 26.675 23.179 +6M0 HO19 HO19 H H 0 55.520 28.140 23.353 +6M0 HO20 HO20 H H 0 57.628 28.640 25.714 +6M0 HO23 HO23 H H 0 52.534 29.165 27.175 +6M0 HO24 HO24 H H 0 55.608 29.732 27.933 +6M0 HO26 HO26 H H 0 53.382 23.594 23.417 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6M0 O1 O(O) +6M0 O2 O +6M0 O3 O +6M0 O4 O +6M0 O5 O +6M0 O6 O(H) +6M0 O7 O(H) +6M0 O8 O(O) +6M0 O9 O(H) +6M0 O10 O(H) +6M0 O11 O(H) +6M0 O12 O(H) +6M0 O13 O(H) +6M0 O14 O(H) +6M0 O15 O(H) +6M0 O16 O(H) +6M0 O17 O +6M0 O18 O(H) +6M0 O19 O(H) +6M0 O20 O(H) +6M0 O21 O +6M0 O22 O(O) +6M0 O23 O(H) +6M0 O24 O(H) +6M0 O25 O(O) +6M0 O26 O(H) +6M0 HO6 H(O) +6M0 HO7 H(O) +6M0 HO9 H(O) +6M0 HO10 H(O) +6M0 HO11 H(O) +6M0 HO12 H(O) +6M0 HO13 H(O) +6M0 HO14 H(O) +6M0 HO15 H(O) +6M0 HO16 H(O) +6M0 HO18 H(O) +6M0 HO19 H(O) +6M0 HO20 H(O) +6M0 HO23 H(O) +6M0 HO24 H(O) +6M0 HO26 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6M0 O1 MO2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O21 MO1 SINGLE n 1.96 0.23 1.96 0.23 +6M0 O26 MO1 SINGLE n 1.96 0.23 1.96 0.23 +6M0 O17 MO1 SINGLE n 1.96 0.23 1.96 0.23 +6M0 MO5 O2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O2 MO6 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O5 MO2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O6 MO2 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO2 O7 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO2 O9 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO4 O3 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O3 MO3 SINGLE n 1.83 0.04 1.83 0.04 +6M0 O13 MO3 SINGLE n 1.83 0.04 1.83 0.04 +6M0 O10 MO3 SINGLE n 1.66 0.03 1.66 0.03 +6M0 MO3 O12 SINGLE n 1.83 0.04 1.83 0.04 +6M0 MO3 O11 SINGLE n 1.83 0.04 1.83 0.04 +6M0 MO5 O4 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O4 MO4 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O14 MO4 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O17 MO4 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO4 O15 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO4 O16 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO6 O5 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O19 MO5 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O18 MO5 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O21 MO5 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO5 O20 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O22 MO6 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O25 MO6 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO6 O24 SINGLE n 1.7 0.02 1.7 0.02 +6M0 MO6 O23 SINGLE n 1.7 0.02 1.7 0.02 +6M0 O1 O8 SINGLE n 1.477 0.0200 1.477 0.0200 +6M0 O22 O25 SINGLE n 1.477 0.0200 1.477 0.0200 +6M0 O6 HO6 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O7 HO7 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O9 HO9 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O10 HO10 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O11 HO11 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O12 HO12 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O13 HO13 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O14 HO14 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O15 HO15 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O16 HO16 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O18 HO18 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O19 HO19 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O20 HO20 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O23 HO23 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O24 HO24 SINGLE n 0.972 0.0180 0.866 0.0200 +6M0 O26 HO26 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6M0 MO2 O5 MO6 109.47 5.0 +6M0 MO2 O6 HO6 109.47 5.0 +6M0 MO2 O7 HO7 109.47 5.0 +6M0 MO2 O9 HO9 109.47 5.0 +6M0 MO1 O21 MO5 109.47 5.0 +6M0 MO1 O26 HO26 109.47 5.0 +6M0 MO1 O17 MO4 109.47 5.0 +6M0 MO5 O2 MO6 109.47 5.0 +6M0 MO5 O4 MO4 109.47 5.0 +6M0 MO5 O19 HO19 109.47 5.0 +6M0 MO5 O18 HO18 109.47 5.0 +6M0 MO5 O20 HO20 109.47 5.0 +6M0 MO6 O24 HO24 109.47 5.0 +6M0 MO6 O23 HO23 109.47 5.0 +6M0 MO4 O3 MO3 109.47 5.0 +6M0 MO4 O14 HO14 109.47 5.0 +6M0 MO4 O15 HO15 109.47 5.0 +6M0 MO4 O16 HO16 109.47 5.0 +6M0 MO3 O13 HO13 109.47 5.0 +6M0 MO3 O10 HO10 109.47 5.0 +6M0 MO3 O12 HO12 109.47 5.0 +6M0 MO3 O11 HO11 109.47 5.0 +6M0 O21 MO1 O26 101.54 5.0 +6M0 O21 MO1 O17 101.53 5.0 +6M0 O26 MO1 O17 101.54 5.0 +6M0 O1 MO2 O5 89.16 11.01 +6M0 O1 MO2 O8 89.16 11.01 +6M0 O1 MO2 O6 159.72 8.48 +6M0 O1 MO2 O7 89.16 11.01 +6M0 O1 MO2 O9 89.16 11.01 +6M0 O5 MO2 O8 89.16 11.01 +6M0 O5 MO2 O6 89.16 11.01 +6M0 O5 MO2 O7 159.78 8.62 +6M0 O5 MO2 O9 89.16 11.01 +6M0 O8 MO2 O6 89.16 11.01 +6M0 O8 MO2 O7 89.16 11.01 +6M0 O8 MO2 O9 159.78 8.62 +6M0 O6 MO2 O7 89.16 11.01 +6M0 O6 MO2 O9 89.16 11.01 +6M0 O7 MO2 O9 89.16 11.01 +6M0 O3 MO3 O13 87.62 5.08 +6M0 O3 MO3 O10 101.55 2.5 +6M0 O3 MO3 O12 87.62 5.08 +6M0 O3 MO3 O11 155.58 3.28 +6M0 O13 MO3 O10 101.55 2.5 +6M0 O13 MO3 O12 155.58 3.28 +6M0 O13 MO3 O11 87.62 5.08 +6M0 O10 MO3 O12 101.55 2.5 +6M0 O10 MO3 O11 101.55 2.5 +6M0 O12 MO3 O11 87.62 5.08 +6M0 O3 MO4 O4 89.16 10.99 +6M0 O3 MO4 O14 159.82 8.62 +6M0 O3 MO4 O17 89.16 10.99 +6M0 O3 MO4 O15 89.16 10.99 +6M0 O3 MO4 O16 89.16 10.99 +6M0 O4 MO4 O14 89.16 10.99 +6M0 O4 MO4 O17 89.16 10.99 +6M0 O4 MO4 O15 89.16 10.99 +6M0 O4 MO4 O16 159.82 8.62 +6M0 O14 MO4 O17 89.16 10.99 +6M0 O14 MO4 O15 89.16 10.99 +6M0 O14 MO4 O16 89.16 10.99 +6M0 O17 MO4 O15 159.82 8.62 +6M0 O17 MO4 O16 89.16 10.99 +6M0 O15 MO4 O16 89.16 10.99 +6M0 O2 MO5 O4 89.15 11.02 +6M0 O2 MO5 O19 89.15 11.02 +6M0 O2 MO5 O18 159.72 8.49 +6M0 O2 MO5 O21 89.15 11.02 +6M0 O2 MO5 O20 89.15 11.02 +6M0 O4 MO5 O19 159.78 8.64 +6M0 O4 MO5 O18 89.15 11.02 +6M0 O4 MO5 O21 89.15 11.02 +6M0 O4 MO5 O20 89.15 11.02 +6M0 O19 MO5 O18 89.15 11.02 +6M0 O19 MO5 O21 89.15 11.02 +6M0 O19 MO5 O20 89.15 11.02 +6M0 O18 MO5 O21 89.15 11.02 +6M0 O18 MO5 O20 89.15 11.02 +6M0 O21 MO5 O20 159.72 8.49 +6M0 O2 MO6 O5 89.15 11.02 +6M0 O2 MO6 O22 89.15 11.02 +6M0 O2 MO6 O25 89.15 11.02 +6M0 O2 MO6 O24 89.15 11.02 +6M0 O2 MO6 O23 159.77 8.71 +6M0 O5 MO6 O22 159.77 8.71 +6M0 O5 MO6 O25 89.15 11.02 +6M0 O5 MO6 O24 89.15 11.02 +6M0 O5 MO6 O23 89.15 11.02 +6M0 O22 MO6 O25 89.15 11.02 +6M0 O22 MO6 O24 89.15 11.02 +6M0 O22 MO6 O23 89.15 11.02 +6M0 O25 MO6 O24 159.77 8.71 +6M0 O25 MO6 O23 89.15 11.02 +6M0 O24 MO6 O23 89.15 11.02 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6M0 acedrg 311 'dictionary generator' +6M0 'acedrg_database' 12 'data source' +6M0 rdkit 2019.09.1 'Chemoinformatics tool' +6M0 servalcat 0.4.93 'optimization tool' +6M0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6ML.cif b/6/6ML.cif index 140dd304a5..05e5916c98 100644 --- a/6/6ML.cif +++ b/6/6ML.cif @@ -13,22 +13,23 @@ data_comp_6ML loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6ML FE1 FE FE 0.00 133.237 -24.511 33.016 -6ML FE2 FE FE 0.00 135.934 -26.726 32.452 -6ML FE3 FE FE 0.00 132.404 -25.795 35.152 -6ML FE4 FE FE 0.00 132.934 -28.000 33.815 -6ML S1 S S -2.00 136.698 -26.300 34.612 -6ML S2 S S -2.00 133.784 -23.991 35.215 -6ML S3 S S -2.00 131.660 -26.218 33.034 -6ML S4 S S -2.00 133.474 -27.603 36.042 -6ML O24 O O -2.00 134.528 -28.136 32.791 -6ML O12 O O -2.00 134.794 -25.096 32.098 +6ML FE1 FE1 FE FE 0.00 133.318 -24.514 32.969 +6ML FE2 FE2 FE FE 0.00 135.376 -26.569 32.988 +6ML FE3 FE3 FE FE 0.00 132.494 -25.800 35.108 +6ML FE4 FE4 FE FE 0.00 132.980 -28.010 33.759 +6ML S1 S1 S S -2.00 137.016 -26.373 34.589 +6ML S2 S2 S S -2.00 133.893 -24.010 35.165 +6ML S3 S3 S S -2.00 131.726 -26.207 32.995 +6ML S4 S4 S S -2.00 133.555 -27.623 35.979 +6ML O24 O24 O O -2.00 134.558 -28.171 32.714 +6ML O12 O12 O O -2.00 134.860 -25.109 32.032 loop_ _chem_comp_bond.comp_id @@ -39,11 +40,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6ML O12 FE2 SING 2.02 0.1 2.02 0.1 +6ML O12 FE2 SING 1.82 0.04 1.82 0.04 6ML O12 FE1 SING 1.9 0.1 1.9 0.1 -6ML O24 FE2 SING 2.02 0.1 2.02 0.1 +6ML O24 FE2 SING 1.82 0.04 1.82 0.04 6ML O24 FE4 SING 1.9 0.1 1.9 0.1 -6ML FE2 S1 SING 2.33 0.1 2.33 0.1 +6ML FE2 S1 SING 2.3 0.07 2.3 0.07 6ML FE1 S3 SING 2.33 0.06 2.33 0.06 6ML FE1 S2 SING 2.33 0.06 2.33 0.06 6ML S3 FE4 SING 2.33 0.06 2.33 0.06 @@ -57,11 +58,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6ML acedrg 302 'dictionary generator' +6ML acedrg 311 'dictionary generator' 6ML 'acedrg_database' 12 'data source' 6ML rdkit 2019.09.1 'Chemoinformatics tool' -6ML servalcat 0.4.92 'optimization tool' -6ML metalCoord 0.1.51 'metal coordination analysis' +6ML metalCoord 0.1.63 'metal coordination analysis' +6ML servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -70,15 +71,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -6ML S3 FE1 O12 109.471 5.0 -6ML S3 FE1 S2 109.471 5.0 -6ML O12 FE1 S2 109.471 5.0 -6ML S1 FE2 O24 101.532 5.0 -6ML S1 FE2 O12 101.535 5.0 -6ML O24 FE2 O12 101.535 5.0 -6ML S3 FE3 S2 109.495 7.609 -6ML S3 FE3 S4 109.495 7.609 -6ML S2 FE3 S4 109.495 7.609 -6ML S3 FE4 O24 109.471 5.0 -6ML S3 FE4 S4 109.471 5.0 -6ML O24 FE4 S4 109.471 5.0 +6ML S3 FE1 O12 109.47 5.0 +6ML S3 FE1 S2 109.47 5.0 +6ML O12 FE1 S2 109.47 5.0 +6ML S1 FE2 O24 120.0 5.0 +6ML S1 FE2 O12 120.0 5.0 +6ML O24 FE2 O12 120.0 5.0 +6ML S3 FE3 S2 109.5 7.61 +6ML S3 FE3 S4 109.5 7.61 +6ML S2 FE3 S4 109.5 7.61 +6ML S3 FE4 O24 109.47 5.0 +6ML S3 FE4 S4 109.47 5.0 +6ML O24 FE4 S4 109.47 5.0 diff --git a/6/6O0.cif b/6/6O0.cif new file mode 100644 index 0000000000..34564278d2 --- /dev/null +++ b/6/6O0.cif @@ -0,0 +1,231 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6O0 6O0 (1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold NON-POLYMER 25 11 . + +data_comp_6O0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6O0 AU AU AU AU 2.00 -0.903 -0.245 -0.021 +6O0 C4 C4 C CR15 0 2.209 2.460 -0.354 +6O0 C5 C5 C CH2 0 2.398 0.020 -0.928 +6O0 C6 C6 C CH2 0 3.054 -0.733 0.217 +6O0 N1 N1 N NR5 0 0.128 2.561 0.274 +6O0 C7 C7 C CH2 0 3.835 -1.980 -0.203 +6O0 C8 C8 C CH3 0 4.497 -2.742 0.933 +6O0 N2 N2 N NR5 1 1.681 1.219 -0.463 +6O0 C1 C1 C CR5 -1 0.383 1.273 -0.073 +6O0 C3 C3 C CR15 0 1.249 3.281 0.101 +6O0 C2 C2 C CH3 0 -1.171 3.033 0.755 +6O0 CL2 CL2 CL CL -1 -2.387 -1.989 -0.037 +6O0 H4 H4 H H 0 3.097 2.704 -0.561 +6O0 H5A H5A H H 0 3.087 0.290 -1.576 +6O0 H5B H5B H H 0 1.765 -0.575 -1.387 +6O0 H6B H6B H H 0 3.664 -0.120 0.683 +6O0 H6A H6A H H 0 2.356 -0.996 0.856 +6O0 H7A H7A H H 0 3.225 -2.592 -0.669 +6O0 H7B H7B H H 0 4.531 -1.717 -0.843 +6O0 H8C H8C H H 0 4.970 -3.517 0.573 +6O0 H8B H8B H H 0 3.818 -3.044 1.566 +6O0 H8A H8A H H 0 5.133 -2.160 1.392 +6O0 H3 H3 H H 0 1.338 4.206 0.271 +6O0 H2C H2C H H 0 -1.881 2.529 0.330 +6O0 H2B H2B H H 0 -1.273 3.973 0.540 +6O0 H2A H2A H H 0 -1.224 2.916 1.715 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6O0 C4 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +6O0 C5 C(N[5]C[5]2)(CCHH)(H)2 +6O0 C6 C(CN[5]HH)(CCHH)(H)2 +6O0 N1 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +6O0 C7 C(CCHH)(CH3)(H)2 +6O0 C8 C(CCHH)(H)3 +6O0 N2 N[5](C[5]C[5]H)(C[5]N[5])(CCHH){1|C<4>,1|H<1>} +6O0 C1 C[5](N[5]C[5]C)2{2|H<1>} +6O0 C3 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +6O0 C2 C(N[5]C[5]2)(H)3 +6O0 CL2 Cl +6O0 H4 H(C[5]C[5]N[5]) +6O0 H5A H(CN[5]CH) +6O0 H5B H(CN[5]CH) +6O0 H6B H(CCCH) +6O0 H6A H(CCCH) +6O0 H7A H(CCCH) +6O0 H7B H(CCCH) +6O0 H8C H(CCHH) +6O0 H8B H(CCHH) +6O0 H8A H(CCHH) +6O0 H3 H(C[5]C[5]N[5]) +6O0 H2C H(CN[5]HH) +6O0 H2B H(CN[5]HH) +6O0 H2A H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6O0 C1 AU SINGLE n 1.99 0.02 1.99 0.02 +6O0 AU CL2 SINGLE n 2.29 0.02 2.29 0.02 +6O0 N1 C3 SINGLE y 1.343 0.0143 1.343 0.0143 +6O0 C4 C3 DOUBLE y 1.339 0.0146 1.339 0.0146 +6O0 N1 C2 SINGLE n 1.463 0.0100 1.463 0.0100 +6O0 N1 C1 SINGLE y 1.362 0.0200 1.362 0.0200 +6O0 C4 N2 SINGLE y 1.352 0.0200 1.352 0.0200 +6O0 N2 C1 DOUBLE y 1.362 0.0200 1.362 0.0200 +6O0 C5 N2 SINGLE n 1.472 0.0137 1.472 0.0137 +6O0 C7 C8 SINGLE n 1.513 0.0200 1.513 0.0200 +6O0 C6 C7 SINGLE n 1.514 0.0200 1.514 0.0200 +6O0 C5 C6 SINGLE n 1.517 0.0114 1.517 0.0114 +6O0 C4 H4 SINGLE n 1.085 0.0150 0.944 0.0137 +6O0 C5 H5A SINGLE n 1.092 0.0100 0.983 0.0100 +6O0 C5 H5B SINGLE n 1.092 0.0100 0.983 0.0100 +6O0 C6 H6B SINGLE n 1.092 0.0100 0.982 0.0161 +6O0 C6 H6A SINGLE n 1.092 0.0100 0.982 0.0161 +6O0 C7 H7A SINGLE n 1.092 0.0100 0.981 0.0155 +6O0 C7 H7B SINGLE n 1.092 0.0100 0.981 0.0155 +6O0 C8 H8C SINGLE n 1.092 0.0100 0.976 0.0140 +6O0 C8 H8B SINGLE n 1.092 0.0100 0.976 0.0140 +6O0 C8 H8A SINGLE n 1.092 0.0100 0.976 0.0140 +6O0 C3 H3 SINGLE n 1.085 0.0150 0.944 0.0137 +6O0 C2 H2C SINGLE n 1.092 0.0100 0.969 0.0154 +6O0 C2 H2B SINGLE n 1.092 0.0100 0.969 0.0154 +6O0 C2 H2A SINGLE n 1.092 0.0100 0.969 0.0154 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6O0 AU C1 N1 125.8290 5.0 +6O0 AU C1 N2 125.8290 5.0 +6O0 C3 C4 N2 107.486 1.50 +6O0 C3 C4 H4 126.362 1.50 +6O0 N2 C4 H4 126.152 1.50 +6O0 N2 C5 C6 112.141 1.50 +6O0 N2 C5 H5A 109.153 1.50 +6O0 N2 C5 H5B 109.153 1.50 +6O0 C6 C5 H5A 109.141 1.50 +6O0 C6 C5 H5B 109.141 1.50 +6O0 H5A C5 H5B 107.891 3.00 +6O0 C7 C6 C5 112.915 3.00 +6O0 C7 C6 H6B 109.056 1.50 +6O0 C7 C6 H6A 109.056 1.50 +6O0 C5 C6 H6B 108.982 1.50 +6O0 C5 C6 H6A 108.982 1.50 +6O0 H6B C6 H6A 107.807 1.50 +6O0 C3 N1 C2 127.723 1.61 +6O0 C3 N1 C1 108.342 3.00 +6O0 C2 N1 C1 123.934 3.00 +6O0 C8 C7 C6 113.141 3.00 +6O0 C8 C7 H7A 108.861 1.94 +6O0 C8 C7 H7B 108.861 1.94 +6O0 C6 C7 H7A 108.912 1.50 +6O0 C6 C7 H7B 108.912 1.50 +6O0 H7A C7 H7B 107.740 2.11 +6O0 C7 C8 H8C 109.544 1.50 +6O0 C7 C8 H8B 109.544 1.50 +6O0 C7 C8 H8A 109.544 1.50 +6O0 H8C C8 H8B 109.381 1.50 +6O0 H8C C8 H8A 109.381 1.50 +6O0 H8B C8 H8A 109.381 1.50 +6O0 C4 N2 C1 108.342 3.00 +6O0 C4 N2 C5 125.587 1.61 +6O0 C1 N2 C5 126.071 3.00 +6O0 N1 C1 N2 108.342 3.00 +6O0 N1 C3 C4 107.486 1.50 +6O0 N1 C3 H3 125.966 2.56 +6O0 C4 C3 H3 126.547 1.50 +6O0 N1 C2 H2C 109.806 3.00 +6O0 N1 C2 H2B 109.806 3.00 +6O0 N1 C2 H2A 109.806 3.00 +6O0 H2C C2 H2B 109.447 1.93 +6O0 H2C C2 H2A 109.447 1.93 +6O0 H2B C2 H2A 109.447 1.93 +6O0 C1 AU CL2 178.09 1.5 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6O0 const_0 C3 C4 N2 C5 180.000 0.0 1 +6O0 const_1 N1 C3 C4 N2 0.000 0.0 1 +6O0 sp3_sp3_1 N2 C5 C6 C7 180.000 10.0 3 +6O0 sp2_sp3_1 C4 N2 C5 C6 -90.000 20.0 6 +6O0 sp3_sp3_2 C5 C6 C7 C8 180.000 10.0 3 +6O0 const_2 N2 C1 N1 C2 180.000 0.0 1 +6O0 const_3 C4 C3 N1 C2 180.000 0.0 1 +6O0 sp2_sp3_2 C3 N1 C2 H2C 150.000 20.0 6 +6O0 sp3_sp3_3 C6 C7 C8 H8C 180.000 10.0 3 +6O0 const_4 N1 C1 N2 C5 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6O0 plan-2 AU 0.060 +6O0 plan-2 C1 0.060 +6O0 plan-2 N1 0.060 +6O0 plan-2 N2 0.060 +6O0 plan-1 C1 0.020 +6O0 plan-1 C2 0.020 +6O0 plan-1 C3 0.020 +6O0 plan-1 C4 0.020 +6O0 plan-1 C5 0.020 +6O0 plan-1 H3 0.020 +6O0 plan-1 H4 0.020 +6O0 plan-1 N1 0.020 +6O0 plan-1 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6O0 ring-1 C4 NO +6O0 ring-1 N1 NO +6O0 ring-1 N2 NO +6O0 ring-1 C1 NO +6O0 ring-1 C3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6O0 acedrg 311 'dictionary generator' +6O0 'acedrg_database' 12 'data source' +6O0 rdkit 2019.09.1 'Chemoinformatics tool' +6O0 servalcat 0.4.93 'optimization tool' +6O0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6SG.cif b/6/6SG.cif new file mode 100644 index 0000000000..2285fb9053 --- /dev/null +++ b/6/6SG.cif @@ -0,0 +1,549 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6SG 6SG S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione NON-POLYMER 64 35 . + +data_comp_6SG +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6SG FE FE FE FE 2.00 29.102 -9.236 4.488 +6SG CB1 CB1 C C1 0 24.385 -6.031 7.302 +6SG OE1 OE1 O OH1 0 23.401 -4.212 9.759 +6SG O11 O11 O O 0 23.930 -9.146 6.230 +6SG N1 N1 N NH1 0 23.093 -3.939 7.448 +6SG CA1 CA1 C C 0 24.031 -4.739 6.851 +6SG N2 N2 N NH1 0 25.614 -4.721 4.919 +6SG CA2 CA2 C CH2 0 26.253 -4.146 3.752 +6SG O2 O2 O O 0 27.073 -1.938 3.471 +6SG N N N NT3 1 19.455 -0.731 11.391 +6SG CA CA C CH1 0 19.548 -1.666 10.234 +6SG C C C C 0 18.261 -2.512 10.169 +6SG O O O O 0 17.695 -2.602 9.057 +6SG CB CB C CH2 0 20.802 -2.560 10.305 +6SG CG CG C CH2 0 21.702 -2.635 9.053 +6SG CD CD C CH1 0 22.428 -3.953 8.754 +6SG OXT OXT O OC -1 17.869 -3.054 11.230 +6SG SG SG S S2 0 23.514 -7.105 8.405 +6SG C7 C7 C C 0 24.657 -4.105 5.643 +6SG O1 O1 O O 0 24.265 -2.978 5.303 +6SG C8 C8 C C 0 27.217 -3.017 4.089 +6SG OXS OXS O OC -1 28.087 -3.246 4.959 +6SG C10 C10 C CH2 0 24.546 -8.569 8.486 +6SG C11 C11 C C 0 24.788 -9.235 7.133 +6SG N11 N11 N NH1 0 25.956 -9.873 6.982 +6SG C12 C12 C CH2 0 26.433 -10.391 5.702 +6SG C20 C20 C CR5 -1 27.930 -10.469 5.601 +6SG C21 C21 C CR15 0 28.856 -9.818 6.415 +6SG C22 C22 C CR15 0 30.160 -10.156 5.969 +6SG C23 C23 C CR15 0 30.017 -11.020 4.865 +6SG C24 C24 C CR15 0 28.627 -11.203 4.647 +6SG C30 C30 C CR15 0 28.816 -7.220 4.407 +6SG C31 C31 C CR15 -1 27.887 -7.880 3.572 +6SG C32 C32 C CR15 0 28.611 -8.616 2.609 +6SG C33 C33 C CR15 0 29.989 -8.411 2.848 +6SG C34 C34 C CR15 0 30.115 -7.548 3.959 +6SG H1 H1 H H 0 25.211 -6.346 6.998 +6SG H2 H2 H H 0 23.038 -4.518 10.470 +6SG H3 H3 H H 0 22.840 -3.311 6.912 +6SG H4 H4 H H 0 25.869 -5.510 5.146 +6SG H5 H5 H H 0 26.750 -4.849 3.284 +6SG H6 H6 H H 0 25.565 -3.808 3.141 +6SG H7 H7 H H 0 18.719 -0.216 11.306 +6SG H8 H8 H H 0 20.174 -0.187 11.426 +6SG H H H H 0 19.392 -1.186 12.168 +6SG H10 H10 H H 0 19.589 -1.113 9.411 +6SG H12 H12 H H 0 20.513 -3.471 10.535 +6SG H13 H13 H H 0 21.355 -2.242 11.051 +6SG H14 H14 H H 0 22.381 -1.931 9.127 +6SG H15 H15 H H 0 21.159 -2.413 8.265 +6SG H16 H16 H H 0 21.762 -4.683 8.764 +6SG H19 H19 H H 0 24.125 -9.211 9.086 +6SG H20 H20 H H 0 25.402 -8.318 8.879 +6SG H21 H21 H H 0 26.447 -10.031 7.704 +6SG H23 H23 H H 0 26.055 -11.282 5.569 +6SG H25 H25 H H 0 26.097 -9.820 4.984 +6SG H121 H121 H H 0 28.645 -9.253 7.139 +6SG H122 H122 H H 0 30.971 -9.858 6.342 +6SG H123 H123 H H 0 30.715 -11.406 4.366 +6SG H124 H124 H H 0 28.233 -11.733 3.973 +6SG H30 H30 H H 0 28.606 -6.660 5.134 +6SG H9 H9 H H 0 26.949 -7.837 3.645 +6SG H32 H32 H H 0 28.242 -9.150 1.927 +6SG H33 H33 H H 0 30.698 -8.783 2.354 +6SG H34 H34 H H 0 30.922 -7.245 4.335 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6SG CB1 C(CCN)(SC)(H) +6SG OE1 O(CCHN)(H) +6SG O11 O(CCN) +6SG N1 N(CCHO)(CCC)(H) +6SG CA1 C(CHS)(CNO)(NCH) +6SG N2 N(CCHH)(CCO)(H) +6SG CA2 C(COO)(NCH)(H)2 +6SG O2 O(CCO) +6SG N N(CCCH)(H)3 +6SG CA C(CCHH)(NH3)(COO)(H) +6SG C C(CCHN)(O)2 +6SG O O(CCO) +6SG CB C(CCHH)(CCHN)(H)2 +6SG CG C(CCHH)(CHNO)(H)2 +6SG CD C(CCHH)(NCH)(OH)(H) +6SG OXT O(CCO) +6SG SG S(CCHH)(CCH) +6SG C7 C(CCN)(NCH)(O) +6SG O1 O(CCN) +6SG C8 C(CHHN)(O)2 +6SG OXS O(CCO) +6SG C10 C(CNO)(SC)(H)2 +6SG C11 C(CHHS)(NCH)(O) +6SG N11 N(CC[5a]HH)(CCO)(H) +6SG C12 C(C[5a]C[5a]2)(NCH)(H)2 +6SG C20 C[5a](C[5a]C[5a]H)2(CHHN){2|H<1>} +6SG C21 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +6SG C22 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +6SG C23 C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} +6SG C24 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +6SG C30 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG C31 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG C32 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG C33 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG C34 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +6SG H1 H(CCS) +6SG H2 H(OC) +6SG H3 H(NCC) +6SG H4 H(NCC) +6SG H5 H(CCHN) +6SG H6 H(CCHN) +6SG H7 H(NCHH) +6SG H8 H(NCHH) +6SG H H(NCHH) +6SG H10 H(CCCN) +6SG H12 H(CCCH) +6SG H13 H(CCCH) +6SG H14 H(CCCH) +6SG H15 H(CCCH) +6SG H16 H(CCNO) +6SG H19 H(CCHS) +6SG H20 H(CCHS) +6SG H21 H(NCC) +6SG H23 H(CC[5a]HN) +6SG H25 H(CC[5a]HN) +6SG H121 H(C[5a]C[5a]2) +6SG H122 H(C[5a]C[5a]2) +6SG H123 H(C[5a]C[5a]2) +6SG H124 H(C[5a]C[5a]2) +6SG H30 H(C[5a]C[5a]2) +6SG H9 H(C[5a]C[5a]2) +6SG H32 H(C[5a]C[5a]2) +6SG H33 H(C[5a]C[5a]2) +6SG H34 H(C[5a]C[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6SG C20 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C21 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C22 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C23 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C24 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C30 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C31 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C32 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C33 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG C34 FE SINGLE n 2.04 0.02 2.04 0.02 +6SG CB1 CA1 DOUBLE n 1.367 0.0200 1.367 0.0200 +6SG CB1 SG SINGLE n 1.759 0.0194 1.759 0.0194 +6SG OE1 CD SINGLE n 1.418 0.0135 1.418 0.0135 +6SG O11 C11 DOUBLE n 1.238 0.0200 1.238 0.0200 +6SG N1 CA1 SINGLE n 1.339 0.0156 1.339 0.0156 +6SG N1 CD SINGLE n 1.453 0.0127 1.453 0.0127 +6SG CA1 C7 SINGLE n 1.445 0.0200 1.445 0.0200 +6SG N2 C7 SINGLE n 1.338 0.0100 1.338 0.0100 +6SG CA2 C8 SINGLE n 1.521 0.0112 1.521 0.0112 +6SG O2 C8 DOUBLE n 1.251 0.0149 1.251 0.0149 +6SG N CA SINGLE n 1.487 0.0100 1.487 0.0100 +6SG CA CB SINGLE n 1.533 0.0100 1.533 0.0100 +6SG C O DOUBLE n 1.251 0.0183 1.251 0.0183 +6SG C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +6SG CB CG SINGLE n 1.523 0.0173 1.523 0.0173 +6SG CG CD SINGLE n 1.528 0.0100 1.528 0.0100 +6SG SG C10 SINGLE n 1.791 0.0100 1.791 0.0100 +6SG C7 O1 DOUBLE n 1.238 0.0100 1.238 0.0100 +6SG C8 OXS SINGLE n 1.251 0.0149 1.251 0.0149 +6SG C11 N11 SINGLE n 1.331 0.0100 1.331 0.0100 +6SG C12 C20 SINGLE n 1.498 0.0100 1.498 0.0100 +6SG C20 C21 SINGLE y 1.372 0.0163 1.372 0.0163 +6SG C20 C24 SINGLE y 1.372 0.0163 1.372 0.0163 +6SG C21 C22 DOUBLE y 1.423 0.0200 1.423 0.0200 +6SG C22 C23 SINGLE y 1.411 0.0182 1.411 0.0182 +6SG C23 C24 DOUBLE y 1.423 0.0200 1.423 0.0200 +6SG C30 C31 SINGLE y 1.411 0.0182 1.411 0.0182 +6SG C30 C34 DOUBLE y 1.411 0.0182 1.411 0.0182 +6SG C31 C32 SINGLE y 1.411 0.0182 1.411 0.0182 +6SG C32 C33 DOUBLE y 1.411 0.0182 1.411 0.0182 +6SG C33 C34 SINGLE y 1.411 0.0182 1.411 0.0182 +6SG C10 C11 SINGLE n 1.522 0.0104 1.522 0.0104 +6SG CA C SINGLE n 1.538 0.0113 1.538 0.0113 +6SG N11 C12 SINGLE n 1.454 0.0100 1.454 0.0100 +6SG N2 CA2 SINGLE n 1.445 0.0100 1.445 0.0100 +6SG CB1 H1 SINGLE n 1.085 0.0150 0.936 0.0100 +6SG OE1 H2 SINGLE n 0.972 0.0180 0.853 0.0200 +6SG N1 H3 SINGLE n 1.013 0.0120 0.860 0.0200 +6SG N2 H4 SINGLE n 1.013 0.0120 0.868 0.0200 +6SG CA2 H5 SINGLE n 1.092 0.0100 0.980 0.0200 +6SG CA2 H6 SINGLE n 1.092 0.0100 0.980 0.0200 +6SG N H7 SINGLE n 1.018 0.0520 0.902 0.0102 +6SG N H8 SINGLE n 1.018 0.0520 0.902 0.0102 +6SG N H SINGLE n 1.018 0.0520 0.902 0.0102 +6SG CA H10 SINGLE n 1.092 0.0100 0.991 0.0200 +6SG CB H12 SINGLE n 1.092 0.0100 0.981 0.0141 +6SG CB H13 SINGLE n 1.092 0.0100 0.981 0.0141 +6SG CG H14 SINGLE n 1.092 0.0100 0.981 0.0141 +6SG CG H15 SINGLE n 1.092 0.0100 0.981 0.0141 +6SG CD H16 SINGLE n 1.092 0.0100 0.988 0.0199 +6SG C10 H19 SINGLE n 1.092 0.0100 0.974 0.0153 +6SG C10 H20 SINGLE n 1.092 0.0100 0.974 0.0153 +6SG N11 H21 SINGLE n 1.013 0.0120 0.885 0.0200 +6SG C12 H23 SINGLE n 1.092 0.0100 0.977 0.0200 +6SG C12 H25 SINGLE n 1.092 0.0100 0.977 0.0200 +6SG C21 H121 SINGLE n 1.085 0.0150 0.943 0.0157 +6SG C22 H122 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C23 H123 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C24 H124 SINGLE n 1.085 0.0150 0.943 0.0157 +6SG C30 H30 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C31 H9 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C32 H32 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C33 H33 SINGLE n 1.085 0.0150 0.941 0.0156 +6SG C34 H34 SINGLE n 1.085 0.0150 0.941 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +6SG CA1 CB1 SG 122.314 3.00 +6SG CA1 CB1 H1 119.485 3.00 +6SG SG CB1 H1 118.201 1.67 +6SG CD OE1 H2 110.661 1.50 +6SG CA1 N1 CD 123.165 3.00 +6SG CA1 N1 H3 117.095 3.00 +6SG CD N1 H3 119.739 2.70 +6SG CB1 CA1 N1 116.895 3.00 +6SG CB1 CA1 C7 121.345 3.00 +6SG N1 CA1 C7 121.761 3.00 +6SG C7 N2 CA2 121.186 3.00 +6SG C7 N2 H4 119.509 2.93 +6SG CA2 N2 H4 119.305 1.75 +6SG C8 CA2 N2 112.202 2.35 +6SG C8 CA2 H5 108.821 1.83 +6SG C8 CA2 H6 108.821 1.83 +6SG N2 CA2 H5 109.134 1.50 +6SG N2 CA2 H6 109.134 1.50 +6SG H5 CA2 H6 107.960 1.50 +6SG CA N H7 109.990 3.00 +6SG CA N H8 109.990 3.00 +6SG CA N H 109.990 3.00 +6SG H7 N H8 109.032 3.00 +6SG H7 N H 109.032 3.00 +6SG H8 N H 109.032 3.00 +6SG N CA CB 110.440 2.46 +6SG N CA C 109.258 1.50 +6SG N CA H10 108.387 1.58 +6SG CB CA C 111.059 3.00 +6SG CB CA H10 109.080 2.33 +6SG C CA H10 108.774 1.79 +6SG O C OXT 125.704 1.50 +6SG O C CA 117.148 1.60 +6SG OXT C CA 117.148 1.60 +6SG CA CB CG 114.440 2.63 +6SG CA CB H12 108.677 1.74 +6SG CA CB H13 108.677 1.74 +6SG CG CB H12 108.791 1.50 +6SG CG CB H13 108.791 1.50 +6SG H12 CB H13 107.655 1.50 +6SG CB CG CD 114.558 3.00 +6SG CB CG H14 108.791 1.50 +6SG CB CG H15 108.791 1.50 +6SG CD CG H14 108.552 1.50 +6SG CD CG H15 108.552 1.50 +6SG H14 CG H15 107.693 2.03 +6SG OE1 CD N1 110.997 3.00 +6SG OE1 CD CG 108.842 3.00 +6SG OE1 CD H16 109.229 3.00 +6SG N1 CD CG 111.258 3.00 +6SG N1 CD H16 108.992 1.50 +6SG CG CD H16 108.681 1.50 +6SG CB1 SG C10 102.467 2.61 +6SG CA1 C7 N2 116.736 2.83 +6SG CA1 C7 O1 121.143 1.50 +6SG N2 C7 O1 122.121 1.83 +6SG CA2 C8 O2 117.153 3.00 +6SG CA2 C8 OXS 117.153 3.00 +6SG O2 C8 OXS 125.695 1.50 +6SG SG C10 C11 111.514 3.00 +6SG SG C10 H19 108.722 1.50 +6SG SG C10 H20 108.722 1.50 +6SG C11 C10 H19 109.395 1.50 +6SG C11 C10 H20 109.395 1.50 +6SG H19 C10 H20 108.561 3.00 +6SG O11 C11 N11 122.933 1.64 +6SG O11 C11 C10 121.086 1.50 +6SG N11 C11 C10 115.981 1.50 +6SG C11 N11 C12 122.326 1.50 +6SG C11 N11 H21 118.930 3.00 +6SG C12 N11 H21 118.743 1.50 +6SG C20 C12 N11 111.838 1.59 +6SG C20 C12 H23 109.751 1.50 +6SG C20 C12 H25 109.751 1.50 +6SG N11 C12 H23 108.944 1.50 +6SG N11 C12 H25 108.944 1.50 +6SG H23 C12 H25 107.914 1.50 +6SG C12 C20 C21 126.210 1.50 +6SG C12 C20 C24 126.210 1.50 +6SG C21 C20 C24 107.579 1.50 +6SG C20 C21 C22 108.227 1.50 +6SG C20 C21 H121 125.345 2.86 +6SG C22 C21 H121 126.428 2.30 +6SG C21 C22 C23 107.983 1.50 +6SG C21 C22 H122 126.008 2.30 +6SG C23 C22 H122 126.008 2.30 +6SG C22 C23 C24 107.983 1.50 +6SG C22 C23 H123 126.008 2.30 +6SG C24 C23 H123 126.008 2.30 +6SG C20 C24 C23 108.227 1.50 +6SG C20 C24 H124 125.345 2.86 +6SG C23 C24 H124 126.428 2.30 +6SG C31 C30 C34 108.000 1.50 +6SG C31 C30 H30 126.000 2.30 +6SG C34 C30 H30 126.000 2.30 +6SG C30 C31 C32 108.000 1.50 +6SG C30 C31 H9 126.000 2.30 +6SG C32 C31 H9 126.000 2.30 +6SG C31 C32 C33 108.000 1.50 +6SG C31 C32 H32 126.000 2.30 +6SG C33 C32 H32 126.000 2.30 +6SG C32 C33 C34 108.000 1.50 +6SG C32 C33 H33 126.000 2.30 +6SG C34 C33 H33 126.000 2.30 +6SG C30 C34 C33 108.000 1.50 +6SG C30 C34 H34 126.000 2.30 +6SG C33 C34 H34 126.000 2.30 +6SG C23 FE C24 40.59 0.77 +6SG C23 FE C30 158.82 7.66 +6SG C23 FE C31 158.82 7.66 +6SG C23 FE C32 123.32 5.83 +6SG C23 FE C33 108.26 2.65 +6SG C23 FE C34 123.32 5.83 +6SG C23 FE C20 68.27 0.85 +6SG C23 FE C21 68.27 0.85 +6SG C23 FE C22 40.59 0.77 +6SG C24 FE C30 158.82 7.66 +6SG C24 FE C31 123.32 5.83 +6SG C24 FE C32 108.26 2.65 +6SG C24 FE C33 123.32 5.83 +6SG C24 FE C34 158.82 7.66 +6SG C24 FE C20 40.59 0.77 +6SG C24 FE C21 68.27 0.85 +6SG C24 FE C22 68.27 0.85 +6SG C30 FE C31 40.59 0.77 +6SG C30 FE C32 68.27 0.85 +6SG C30 FE C33 68.27 0.85 +6SG C30 FE C34 40.59 0.77 +6SG C30 FE C20 123.32 5.83 +6SG C30 FE C21 108.26 2.65 +6SG C30 FE C22 123.32 5.83 +6SG C31 FE C32 40.59 0.77 +6SG C31 FE C33 68.27 0.85 +6SG C31 FE C34 68.27 0.85 +6SG C31 FE C20 108.26 2.65 +6SG C31 FE C21 123.32 5.83 +6SG C31 FE C22 158.82 7.66 +6SG C32 FE C33 40.59 0.77 +6SG C32 FE C34 68.27 0.85 +6SG C32 FE C20 123.32 5.83 +6SG C32 FE C21 158.82 7.66 +6SG C32 FE C22 158.82 7.66 +6SG C33 FE C34 40.59 0.77 +6SG C33 FE C20 158.82 7.66 +6SG C33 FE C21 158.82 7.66 +6SG C33 FE C22 123.32 5.83 +6SG C34 FE C20 158.82 7.66 +6SG C34 FE C21 123.32 5.83 +6SG C34 FE C22 108.26 2.65 +6SG C20 FE C21 40.59 0.77 +6SG C20 FE C22 68.27 0.85 +6SG C21 FE C22 40.59 0.77 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6SG sp2_sp2_1 CA1 CB1 SG C10 180.000 5.0 2 +6SG sp2_sp2_2 N1 CA1 CB1 SG 180.000 5.0 2 +6SG sp3_sp3_1 CA CB CG CD 180.000 10.0 3 +6SG sp3_sp3_2 OE1 CD CG CB 180.000 10.0 3 +6SG sp2_sp3_1 C11 C10 SG CB1 180.000 20.0 3 +6SG sp3_sp3_3 N1 CD OE1 H2 180.000 10.0 3 +6SG sp2_sp3_2 O11 C11 C10 SG 120.000 20.0 6 +6SG sp2_sp2_3 O11 C11 N11 C12 0.000 5.0 2 +6SG sp2_sp3_3 C11 N11 C12 C20 120.000 20.0 6 +6SG sp2_sp3_4 C21 C20 C12 N11 -90.000 20.0 6 +6SG const_0 C12 C20 C21 C22 180.000 0.0 1 +6SG const_1 C12 C20 C24 C23 180.000 0.0 1 +6SG const_2 C20 C21 C22 C23 0.000 0.0 1 +6SG const_3 C21 C22 C23 C24 0.000 0.0 1 +6SG const_4 C22 C23 C24 C20 0.000 0.0 1 +6SG const_5 C34 C30 C31 C32 0.000 0.0 1 +6SG const_6 C31 C30 C34 C33 0.000 0.0 1 +6SG const_7 C30 C31 C32 C33 0.000 0.0 1 +6SG const_8 C31 C32 C33 C34 0.000 0.0 1 +6SG const_9 C32 C33 C34 C30 0.000 0.0 1 +6SG sp2_sp3_5 CA1 N1 CD OE1 0.000 20.0 6 +6SG sp2_sp2_4 CB1 CA1 N1 CD 180.000 5.0 2 +6SG sp2_sp2_5 N2 C7 CA1 CB1 180.000 5.0 2 +6SG sp2_sp2_6 CA1 C7 N2 CA2 180.000 5.0 2 +6SG sp2_sp3_6 C7 N2 CA2 C8 120.000 20.0 6 +6SG sp2_sp3_7 O2 C8 CA2 N2 120.000 20.0 6 +6SG sp3_sp3_4 CB CA N H7 180.000 10.0 3 +6SG sp2_sp3_8 O C CA N 0.000 20.0 6 +6SG sp3_sp3_5 N CA CB CG 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +6SG chir_1 CA N C CB positive +6SG chir_2 CD OE1 N1 CG positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6SG plan-1 C12 0.020 +6SG plan-1 C20 0.020 +6SG plan-1 C21 0.020 +6SG plan-1 C22 0.020 +6SG plan-1 C23 0.020 +6SG plan-1 C24 0.020 +6SG plan-1 H121 0.020 +6SG plan-1 H122 0.020 +6SG plan-1 H123 0.020 +6SG plan-1 H124 0.020 +6SG plan-2 C30 0.020 +6SG plan-2 C31 0.020 +6SG plan-2 C32 0.020 +6SG plan-2 C33 0.020 +6SG plan-2 C34 0.020 +6SG plan-2 H30 0.020 +6SG plan-2 H32 0.020 +6SG plan-2 H33 0.020 +6SG plan-2 H34 0.020 +6SG plan-2 H9 0.020 +6SG plan-3 CA1 0.020 +6SG plan-3 CB1 0.020 +6SG plan-3 H1 0.020 +6SG plan-3 SG 0.020 +6SG plan-4 CA1 0.020 +6SG plan-4 CD 0.020 +6SG plan-4 H3 0.020 +6SG plan-4 N1 0.020 +6SG plan-5 C7 0.020 +6SG plan-5 CA1 0.020 +6SG plan-5 CB1 0.020 +6SG plan-5 N1 0.020 +6SG plan-6 C7 0.020 +6SG plan-6 CA2 0.020 +6SG plan-6 H4 0.020 +6SG plan-6 N2 0.020 +6SG plan-7 C 0.020 +6SG plan-7 CA 0.020 +6SG plan-7 O 0.020 +6SG plan-7 OXT 0.020 +6SG plan-8 C7 0.020 +6SG plan-8 CA1 0.020 +6SG plan-8 N2 0.020 +6SG plan-8 O1 0.020 +6SG plan-9 C8 0.020 +6SG plan-9 CA2 0.020 +6SG plan-9 O2 0.020 +6SG plan-9 OXS 0.020 +6SG plan-10 C10 0.020 +6SG plan-10 C11 0.020 +6SG plan-10 N11 0.020 +6SG plan-10 O11 0.020 +6SG plan-11 C11 0.020 +6SG plan-11 C12 0.020 +6SG plan-11 H21 0.020 +6SG plan-11 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6SG ring-1 C20 YES +6SG ring-1 C21 YES +6SG ring-1 C22 YES +6SG ring-1 C23 YES +6SG ring-1 C24 YES +6SG ring-2 C30 YES +6SG ring-2 C31 YES +6SG ring-2 C32 YES +6SG ring-2 C33 YES +6SG ring-2 C34 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6SG acedrg 311 'dictionary generator' +6SG 'acedrg_database' 12 'data source' +6SG rdkit 2019.09.1 'Chemoinformatics tool' +6SG servalcat 0.4.93 'optimization tool' +6SG metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_alias.comp_id +_chem_comp_alias.group +_chem_comp_alias.atom_id +_chem_comp_alias.atom_id_standard +6SG peptide H7 H2 +6SG peptide H8 H3 diff --git a/6/6WF.cif b/6/6WF.cif new file mode 100644 index 0000000000..79f58164a0 --- /dev/null +++ b/6/6WF.cif @@ -0,0 +1,370 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +6WF 6WF . NON-POLYMER 40 22 . + +data_comp_6WF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +6WF FE1 FE1 FE FE 1.00 0.247 -1.894 -0.823 +6WF C13 C13 C CR6 0 -2.134 -0.512 -1.570 +6WF C17 C17 C CR66 0 -4.225 -0.649 -2.906 +6WF C20 C20 C CR16 0 -4.256 2.108 -3.303 +6WF C21 C21 C CR16 0 -3.248 1.545 -2.575 +6WF C22 C22 C CR16 0 -4.234 -2.052 -2.721 +6WF N01 N01 N NH1 0 1.006 0.307 0.195 +6WF C02 C02 C C 0 1.987 -0.405 0.825 +6WF N03 N03 N NR6 0 2.946 0.177 1.589 +6WF C04 C04 C CH2 0 2.878 1.527 2.209 +6WF C05 C05 C CH2 0 3.199 1.523 3.709 +6WF C06 C06 C CH2 0 4.524 0.833 4.010 +6WF C07 C07 C CH2 0 4.605 -0.532 3.334 +6WF C08 C08 C CH2 0 4.273 -0.444 1.842 +6WF S09 S09 S S1 0 1.794 -2.074 0.638 +6WF O11 O11 O OC -1 -1.360 -2.653 -0.782 +6WF C12 C12 C CR6 0 -2.197 -1.966 -1.427 +6WF C14 C14 C C1 0 -1.019 0.211 -0.961 +6WF N15 N15 N N 1 -0.008 -0.387 -0.443 +6WF C16 C16 C CR66 0 -3.183 0.146 -2.342 +6WF C18 C18 C CR16 0 -5.253 -0.027 -3.655 +6WF C19 C19 C CR16 0 -5.266 1.314 -3.848 +6WF C23 C23 C CR16 0 -3.269 -2.685 -2.013 +6WF H20 H20 H H 0 -4.269 3.042 -3.440 +6WF H21 H21 H H 0 -2.583 2.107 -2.221 +6WF H22 H22 H H 0 -4.932 -2.561 -3.102 +6WF H2 H2 H H 0 1.025 1.199 0.142 +6WF H41 H41 H H 0 1.975 1.895 2.088 +6WF H42 H42 H H 0 3.507 2.127 1.746 +6WF H51 H51 H H 0 2.477 1.067 4.193 +6WF H52 H52 H H 0 3.236 2.449 4.033 +6WF H61 H61 H H 0 4.619 0.721 4.978 +6WF H62 H62 H H 0 5.262 1.395 3.699 +6WF H71 H71 H H 0 3.980 -1.150 3.770 +6WF H72 H72 H H 0 5.510 -0.894 3.443 +6WF H81 H81 H H 0 4.969 0.085 1.387 +6WF H82 H82 H H 0 4.298 -1.348 1.459 +6WF H4 H4 H H 0 -1.049 1.143 -0.924 +6WF H18 H18 H H 0 -5.939 -0.558 -4.027 +6WF H19 H19 H H 0 -5.959 1.711 -4.351 +6WF H23 H23 H H 0 -3.304 -3.621 -1.908 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +6WF C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CHN){2|H<1>,3|C<3>} +6WF C17 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,3|H<1>} +6WF C20 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6WF C21 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +6WF C22 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|O<1>,3|C<3>} +6WF N01 N(CN[6]S)(NC)(H) +6WF C02 C(N[6]C[6]2)(NHN)(S) +6WF N03 N[6](C[6]C[6]HH)2(CNS){1|C<4>,4|H<1>} +6WF C04 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +6WF C05 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +6WF C06 C[6](C[6]C[6]HH)2(H)2{1|N<3>,4|H<1>} +6WF C07 C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<3>,1|C<4>,2|H<1>} +6WF C08 C[6](C[6]C[6]HH)(N[6]C[6]C)(H)2{1|C<4>,4|H<1>} +6WF S09 S(CN[6]N) +6WF O11 O(C[6a]C[6a]2) +6WF C12 C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>} +6WF C14 C(C[6a]C[6a,6a]C[6a])(NN)(H) +6WF N15 N(CC[6a]H)(NCH) +6WF C16 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]H){1|O<1>,2|C<3>,3|H<1>} +6WF C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} +6WF C19 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +6WF C23 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){3|C<3>} +6WF H20 H(C[6a]C[6a]2) +6WF H21 H(C[6a]C[6a,6a]C[6a]) +6WF H22 H(C[6a]C[6a,6a]C[6a]) +6WF H2 H(NCN) +6WF H41 H(C[6]C[6]N[6]H) +6WF H42 H(C[6]C[6]N[6]H) +6WF H51 H(C[6]C[6]2H) +6WF H52 H(C[6]C[6]2H) +6WF H61 H(C[6]C[6]2H) +6WF H62 H(C[6]C[6]2H) +6WF H71 H(C[6]C[6]2H) +6WF H72 H(C[6]C[6]2H) +6WF H81 H(C[6]C[6]N[6]H) +6WF H82 H(C[6]C[6]N[6]H) +6WF H4 H(CC[6a]N) +6WF H18 H(C[6a]C[6a,6a]C[6a]) +6WF H19 H(C[6a]C[6a]2) +6WF H23 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +6WF S09 FE1 SINGLE n 2.3 0.07 2.3 0.07 +6WF FE1 O11 SINGLE n 1.82 0.04 1.82 0.04 +6WF FE1 N15 SINGLE n 1.96 0.09 1.96 0.09 +6WF C13 C12 SINGLE y 1.446 0.0200 1.446 0.0200 +6WF C13 C16 DOUBLE y 1.448 0.0110 1.448 0.0110 +6WF C17 C22 DOUBLE y 1.415 0.0121 1.415 0.0121 +6WF C17 C16 SINGLE y 1.421 0.0100 1.421 0.0100 +6WF C17 C18 SINGLE y 1.415 0.0100 1.415 0.0100 +6WF C20 C21 DOUBLE y 1.365 0.0115 1.365 0.0115 +6WF C20 C19 SINGLE y 1.402 0.0144 1.402 0.0144 +6WF C21 C16 SINGLE y 1.414 0.0100 1.414 0.0100 +6WF C22 C23 SINGLE y 1.358 0.0112 1.358 0.0112 +6WF N01 C02 SINGLE n 1.352 0.0128 1.352 0.0128 +6WF C02 N03 SINGLE n 1.339 0.0110 1.339 0.0110 +6WF C02 S09 DOUBLE n 1.674 0.0190 1.674 0.0190 +6WF N03 C04 SINGLE n 1.470 0.0112 1.470 0.0112 +6WF N03 C08 SINGLE n 1.470 0.0112 1.470 0.0112 +6WF C04 C05 SINGLE n 1.512 0.0200 1.512 0.0200 +6WF C05 C06 SINGLE n 1.518 0.0113 1.518 0.0113 +6WF C06 C07 SINGLE n 1.518 0.0113 1.518 0.0113 +6WF C07 C08 SINGLE n 1.512 0.0200 1.512 0.0200 +6WF O11 C12 SINGLE n 1.255 0.0200 1.255 0.0200 +6WF C12 C23 DOUBLE y 1.424 0.0147 1.424 0.0147 +6WF C14 N15 DOUBLE n 1.281 0.0100 1.281 0.0100 +6WF C18 C19 DOUBLE y 1.359 0.0134 1.359 0.0134 +6WF N01 N15 SINGLE n 1.379 0.0100 1.379 0.0100 +6WF C13 C14 SINGLE n 1.452 0.0109 1.452 0.0109 +6WF C20 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +6WF C21 H21 SINGLE n 1.085 0.0150 0.944 0.0171 +6WF C22 H22 SINGLE n 1.085 0.0150 0.944 0.0100 +6WF N01 H2 SINGLE n 1.013 0.0120 0.894 0.0200 +6WF C04 H41 SINGLE n 1.092 0.0100 0.984 0.0128 +6WF C04 H42 SINGLE n 1.092 0.0100 0.984 0.0128 +6WF C05 H51 SINGLE n 1.092 0.0100 0.981 0.0137 +6WF C05 H52 SINGLE n 1.092 0.0100 0.981 0.0137 +6WF C06 H61 SINGLE n 1.092 0.0100 0.979 0.0131 +6WF C06 H62 SINGLE n 1.092 0.0100 0.979 0.0131 +6WF C07 H71 SINGLE n 1.092 0.0100 0.981 0.0137 +6WF C07 H72 SINGLE n 1.092 0.0100 0.981 0.0137 +6WF C08 H81 SINGLE n 1.092 0.0100 0.984 0.0128 +6WF C08 H82 SINGLE n 1.092 0.0100 0.984 0.0128 +6WF C14 H4 SINGLE n 1.085 0.0150 0.934 0.0103 +6WF C18 H18 SINGLE n 1.085 0.0150 0.944 0.0200 +6WF C19 H19 SINGLE n 1.085 0.0150 0.944 0.0200 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3.00 +6WF C02 N03 C08 123.534 3.00 +6WF C04 N03 C08 112.932 2.72 +6WF N03 C04 C05 111.426 3.00 +6WF N03 C04 H41 109.364 1.50 +6WF N03 C04 H42 109.364 1.50 +6WF C05 C04 H41 109.570 1.50 +6WF C05 C04 H42 109.570 1.50 +6WF H41 C04 H42 108.220 1.50 +6WF C04 C05 C06 111.106 1.50 +6WF C04 C05 H51 109.342 1.50 +6WF C04 C05 H52 109.342 1.50 +6WF C06 C05 H51 109.441 1.50 +6WF C06 C05 H52 109.441 1.50 +6WF H51 C05 H52 107.996 1.76 +6WF C05 C06 C07 110.188 1.50 +6WF C05 C06 H61 109.593 1.50 +6WF C05 C06 H62 109.593 1.50 +6WF C07 C06 H61 109.593 1.50 +6WF C07 C06 H62 109.593 1.50 +6WF H61 C06 H62 108.037 1.50 +6WF C06 C07 C08 111.106 1.50 +6WF C06 C07 H71 109.441 1.50 +6WF C06 C07 H72 109.441 1.50 +6WF C08 C07 H71 109.342 1.50 +6WF C08 C07 H72 109.342 1.50 +6WF H71 C07 H72 107.996 1.76 +6WF N03 C08 C07 111.426 3.00 +6WF N03 C08 H81 109.364 1.50 +6WF N03 C08 H82 109.364 1.50 +6WF C07 C08 H81 109.570 1.50 +6WF C07 C08 H82 109.570 1.50 +6WF H81 C08 H82 108.220 1.50 +6WF C13 C12 O11 120.668 3.00 +6WF C13 C12 C23 120.085 1.50 +6WF O11 C12 C23 119.247 2.94 +6WF N15 C14 C13 121.622 3.00 +6WF N15 C14 H4 119.251 1.50 +6WF C13 C14 H4 119.127 1.50 +6WF C14 N15 N01 115.942 2.51 +6WF C13 C16 C17 118.942 1.50 +6WF C13 C16 C21 123.407 1.50 +6WF C17 C16 C21 117.652 1.50 +6WF C17 C18 C19 120.969 1.50 +6WF C17 C18 H18 119.398 1.50 +6WF C19 C18 H18 119.634 1.50 +6WF C20 C19 C18 120.399 1.50 +6WF C20 C19 H19 119.785 1.50 +6WF C18 C19 H19 119.816 1.50 +6WF C22 C23 C12 121.229 1.50 +6WF C22 C23 H23 119.702 1.50 +6WF C12 C23 H23 119.069 1.50 +6WF S09 FE1 O11 120.0 5.0 +6WF S09 FE1 N15 120.0 5.0 +6WF O11 FE1 N15 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +6WF const_0 O11 C12 C13 C14 0.000 0.0 1 +6WF sp2_sp2_1 C12 C13 C14 N15 180.000 5.0 2 +6WF const_1 C14 C13 C16 C17 180.000 0.0 1 +6WF sp3_sp3_1 C05 C06 C07 C08 -60.000 10.0 3 +6WF sp3_sp3_2 C06 C07 C08 N03 60.000 10.0 3 +6WF const_2 O11 C12 C23 C22 180.000 0.0 1 +6WF sp2_sp2_2 C13 C14 N15 N01 180.000 5.0 2 +6WF const_3 C17 C18 C19 C20 0.000 0.0 1 +6WF const_4 C13 C16 C17 C22 0.000 0.0 1 +6WF const_5 C22 C17 C18 C19 180.000 0.0 1 +6WF const_6 C16 C17 C22 C23 0.000 0.0 1 +6WF const_7 C18 C19 C20 C21 0.000 0.0 1 +6WF const_8 C19 C20 C21 C16 0.000 0.0 1 +6WF const_9 C13 C16 C21 C20 180.000 0.0 1 +6WF const_10 C17 C22 C23 C12 0.000 0.0 1 +6WF sp2_sp2_3 C02 N01 N15 C14 180.000 5.0 2 +6WF sp2_sp2_4 S09 C02 N01 N15 0.000 5.0 2 +6WF sp2_sp2_5 N01 C02 N03 C04 180.000 5.0 2 +6WF sp2_sp3_1 C02 N03 C08 C07 180.000 20.0 6 +6WF sp2_sp3_2 C02 N03 C04 C05 180.000 20.0 6 +6WF sp3_sp3_3 N03 C04 C05 C06 -60.000 10.0 3 +6WF sp3_sp3_4 C04 C05 C06 C07 60.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +6WF plan-7 FE1 0.060 +6WF plan-7 N15 0.060 +6WF plan-7 C14 0.060 +6WF plan-7 N01 0.060 +6WF plan-1 C12 0.020 +6WF plan-1 C13 0.020 +6WF plan-1 C14 0.020 +6WF plan-1 C16 0.020 +6WF plan-1 C17 0.020 +6WF plan-1 C18 0.020 +6WF plan-1 C21 0.020 +6WF plan-1 C22 0.020 +6WF plan-1 C23 0.020 +6WF plan-1 H22 0.020 +6WF plan-1 H23 0.020 +6WF plan-1 O11 0.020 +6WF plan-2 C13 0.020 +6WF plan-2 C16 0.020 +6WF plan-2 C17 0.020 +6WF plan-2 C18 0.020 +6WF plan-2 C19 0.020 +6WF plan-2 C20 0.020 +6WF plan-2 C21 0.020 +6WF plan-2 C22 0.020 +6WF plan-2 H18 0.020 +6WF plan-2 H19 0.020 +6WF plan-2 H20 0.020 +6WF plan-2 H21 0.020 +6WF plan-3 C02 0.020 +6WF plan-3 H2 0.020 +6WF plan-3 N01 0.020 +6WF plan-3 N15 0.020 +6WF plan-4 C02 0.020 +6WF plan-4 N01 0.020 +6WF plan-4 N03 0.020 +6WF plan-4 S09 0.020 +6WF plan-5 C02 0.020 +6WF plan-5 C04 0.020 +6WF plan-5 C08 0.020 +6WF plan-5 N03 0.020 +6WF plan-6 C13 0.020 +6WF plan-6 C14 0.020 +6WF plan-6 H4 0.020 +6WF plan-6 N15 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +6WF ring-1 C13 YES +6WF ring-1 C17 YES +6WF ring-1 C22 YES +6WF ring-1 C12 YES +6WF ring-1 C16 YES +6WF ring-1 C23 YES +6WF ring-2 N03 NO +6WF ring-2 C04 NO +6WF ring-2 C05 NO +6WF ring-2 C06 NO +6WF ring-2 C07 NO +6WF ring-2 C08 NO +6WF ring-3 C17 YES +6WF ring-3 C20 YES +6WF ring-3 C21 YES +6WF ring-3 C16 YES +6WF ring-3 C18 YES +6WF ring-3 C19 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +6WF acedrg 311 'dictionary generator' +6WF 'acedrg_database' 12 'data source' +6WF rdkit 2019.09.1 'Chemoinformatics tool' +6WF servalcat 0.4.95 'optimization tool' +6WF metalCoord 0.1.63 'metal coordination analysis' diff --git a/6/6WO.cif b/6/6WO.cif index ef0ffdfd42..ea2d9b6aa5 100644 --- a/6/6WO.cif +++ b/6/6WO.cif @@ -16,11 +16,11 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -6WO W W W 4.00 -5.3200 46.6590 32.0910 -6WO O1 O O -2.00 -4.7820 45.5400 30.7260 +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +6WO W W W 4.00 -5.556 46.769 32.181 +6WO O1 O O -2.00 -4.546 45.430 30.636 loop_ _chem_comp_bond.comp_id @@ -31,15 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6WO W O1 DOUB 2.1 0.07 2.1 0.07 +6WO W O1 DOUB 2.28 0.2 2.28 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6WO acedrg 300 'dictionary generator' +6WO acedrg 311 'dictionary generator' 6WO 'acedrg_database' 12 'data source' 6WO rdkit 2019.09.1 'Chemoinformatics tool' -6WO metalCoord 0.1.47 'metal coordination analysis' -6WO servalcat 0.4.88 'optimization tool' +6WO metalCoord 0.1.63 'metal coordination analysis' +6WO servalcat 0.4.93 'optimization tool' diff --git a/6/6ZJ.cif b/6/6ZJ.cif index d0611f3621..214037ee73 100644 --- a/6/6ZJ.cif +++ b/6/6ZJ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 6ZJ 6ZJ "Iron(III) dicitrate" NON-POLYMER 34 26 . data_comp_6ZJ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,41 +20,41 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -6ZJ FE FE FE FE 6.00 14.332 14.475 23.439 -6ZJ O11 O11 O OC -1 15.525 15.245 25.066 -6ZJ O12 O12 O O 0 17.529 14.435 25.471 -6ZJ C10 C10 C C 0 16.767 15.266 24.933 -6ZJ O13 O13 O O 0 15.092 18.094 23.099 -6ZJ O14 O14 O OC -1 12.761 15.475 24.376 -6ZJ C01 C01 C CH2 0 17.219 15.406 21.653 -6ZJ C02 C02 C C 0 16.849 13.979 22.031 -6ZJ O03 O03 O OC -1 15.648 13.637 22.016 -6ZJ O05 O05 O OC -1 14.495 16.117 22.277 -6ZJ C06 C06 C C 0 15.358 16.940 22.673 -6ZJ O08 O08 O OC -1 17.571 17.686 22.145 -6ZJ C09 C09 C CH2 0 17.399 16.355 24.075 -6ZJ C15 C15 C C 0 12.135 14.903 25.305 -6ZJ O17 O17 O OC -1 10.242 13.492 25.760 -6ZJ C18 C18 C CH2 0 12.356 12.379 25.647 -6ZJ C19 C19 C C 0 13.864 12.554 25.539 -6ZJ O20 O20 O OC -1 14.375 12.579 24.400 -6ZJ O21 O21 O O 0 14.524 12.665 26.594 -6ZJ C22 C22 C CH2 0 11.066 13.307 23.577 -6ZJ C23 C23 C C 0 12.156 12.991 22.564 -6ZJ O24 O24 O OC -1 12.853 13.927 22.120 -6ZJ O25 O25 O O 0 12.306 11.799 22.222 -6ZJ O26 O26 O O 0 11.992 15.379 26.460 -6ZJ O27 O27 O O 0 17.778 13.204 22.344 -6ZJ C1 C1 C CT 0 11.499 13.517 25.051 -6ZJ C2 C2 C CT 0 16.851 16.537 22.642 -6ZJ H4 H4 H H 0 16.800 15.604 20.789 -6ZJ H5 H5 H H 0 18.187 15.434 21.498 -6ZJ H10 H10 H H 0 18.363 16.180 24.023 -6ZJ H11 H11 H H 0 17.302 17.205 24.553 -6ZJ H15 H15 H H 0 12.131 12.279 26.596 -6ZJ H16 H16 H H 0 12.116 11.532 25.215 -6ZJ H19 H19 H H 0 10.408 12.581 23.545 -6ZJ H20 H20 H H 0 10.600 14.114 23.273 +6ZJ FE FE FE FE 6.00 0.011 -0.046 -0.104 +6ZJ O11 O11 O OC -1 -0.969 -1.488 -1.282 +6ZJ O12 O12 O O 0 -2.651 -2.782 -0.711 +6ZJ C10 C10 C C 0 -2.188 -1.692 -1.109 +6ZJ O13 O13 O O 0 -2.351 2.821 -0.144 +6ZJ O14 O14 O OC -1 1.262 -0.059 -1.778 +6ZJ C01 C01 C CH2 0 -3.419 0.219 1.087 +6ZJ C02 C02 C C 0 -2.225 -0.409 1.793 +6ZJ O03 O03 O OC -1 -1.112 0.155 1.723 +6ZJ O05 O05 O OC -1 -1.045 1.323 -1.139 +6ZJ C06 C06 C C 0 -2.117 1.663 -0.577 +6ZJ O08 O08 O OC -1 -4.471 1.281 -0.749 +6ZJ C09 C09 C CH2 0 -3.177 -0.568 -1.389 +6ZJ C15 C15 C C 0 2.388 -0.601 -1.635 +6ZJ O17 O17 O OC -1 4.696 -0.219 -1.073 +6ZJ C18 C18 C CH2 0 3.257 1.441 -0.203 +6ZJ C19 C19 C C 0 1.868 2.037 -0.013 +6ZJ O20 O20 O OC -1 1.085 1.507 0.801 +6ZJ O21 O21 O O 0 1.572 3.044 -0.691 +6ZJ C22 C22 C CH2 0 3.348 -1.014 0.667 +6ZJ C23 C23 C C 0 2.041 -1.134 1.435 +6ZJ O24 O24 O OC -1 1.041 -1.575 0.832 +6ZJ O25 O25 O O 0 2.025 -0.785 2.635 +6ZJ O26 O26 O O 0 2.795 -1.574 -2.322 +6ZJ O27 O27 O O 0 -2.416 -1.472 2.421 +6ZJ C1 C1 C CT 0 3.358 -0.068 -0.552 +6ZJ C2 C2 C CT 0 -3.239 0.618 -0.390 +6ZJ H4 H4 H H 0 -3.679 1.018 1.592 +6ZJ H5 H5 H H 0 -4.175 -0.403 1.154 +6ZJ H10 H10 H H 0 -4.070 -0.968 -1.453 +6ZJ H11 H11 H H 0 -2.976 -0.211 -2.279 +6ZJ H15 H15 H H 0 3.770 1.613 0.615 +6ZJ H16 H16 H H 0 3.704 1.952 -0.911 +6ZJ H19 H19 H H 0 3.601 -1.911 0.365 +6ZJ H20 H20 H H 0 4.046 -0.728 1.294 loop_ _chem_comp_acedrg.comp_id @@ -106,12 +105,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -6ZJ O11 FE SING n 2.04 0.08 2.04 0.08 -6ZJ O14 FE SING n 2.04 0.08 2.04 0.08 -6ZJ O03 FE SING n 2.04 0.08 2.04 0.08 -6ZJ FE O05 SING n 2.04 0.08 2.04 0.08 -6ZJ FE O20 SING n 2.04 0.08 2.04 0.08 -6ZJ FE O24 SING n 2.04 0.08 2.04 0.08 +6ZJ O11 FE SINGLE n 2.04 0.08 2.04 0.08 +6ZJ O14 FE SINGLE n 2.04 0.08 2.04 0.08 +6ZJ O03 FE SINGLE n 2.04 0.08 2.04 0.08 +6ZJ FE O05 SINGLE n 2.04 0.08 2.04 0.08 +6ZJ FE O20 SINGLE n 2.04 0.08 2.04 0.08 +6ZJ FE O24 SINGLE n 2.04 0.08 2.04 0.08 6ZJ O11 C10 SINGLE n 1.249 0.0161 1.249 0.0161 6ZJ O12 C10 DOUBLE n 1.249 0.0161 1.249 0.0161 6ZJ C10 C09 SINGLE n 1.518 0.0135 1.518 0.0135 @@ -212,21 +211,21 @@ _chem_comp_angle.value_angle_esd 6ZJ O08 C2 C09 110.075 3.00 6ZJ O08 C2 C06 109.609 3.00 6ZJ C09 C2 C06 111.176 3.00 -6ZJ O11 FE O03 90.016 6.122 -6ZJ O11 FE O20 90.016 6.122 -6ZJ O11 FE O24 180.0 10.177 -6ZJ O11 FE O14 90.016 6.122 -6ZJ O11 FE O05 90.016 6.122 -6ZJ O03 FE O20 90.016 6.122 -6ZJ O03 FE O24 90.016 6.122 -6ZJ O03 FE O14 180.0 10.177 -6ZJ O03 FE O05 90.016 6.122 -6ZJ O20 FE O24 90.016 6.122 -6ZJ O20 FE O14 90.016 6.122 -6ZJ O20 FE O05 180.0 10.177 -6ZJ O24 FE O14 90.016 6.122 -6ZJ O24 FE O05 90.016 6.122 -6ZJ O14 FE O05 90.016 6.122 +6ZJ O11 FE O14 90.02 6.12 +6ZJ O11 FE O03 90.02 6.12 +6ZJ O11 FE O05 90.02 6.12 +6ZJ O11 FE O20 180.0 10.18 +6ZJ O11 FE O24 90.02 6.12 +6ZJ O14 FE O03 180.0 10.18 +6ZJ O14 FE O05 90.02 6.12 +6ZJ O14 FE O20 90.02 6.12 +6ZJ O14 FE O24 90.02 6.12 +6ZJ O03 FE O05 90.02 6.12 +6ZJ O03 FE O20 90.02 6.12 +6ZJ O03 FE O24 90.02 6.12 +6ZJ O05 FE O20 90.02 6.12 +6ZJ O05 FE O24 180.0 10.18 +6ZJ O20 FE O24 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -238,16 +237,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -6ZJ sp3_sp3_12 C10 C09 C2 C01 60.000 10.0 3 -6ZJ sp2_sp3_25 O14 C15 C1 O17 0.000 20.0 6 -6ZJ sp2_sp3_14 O20 C19 C18 C1 120.000 20.0 6 -6ZJ sp3_sp3_22 O17 C1 C18 C19 60.000 10.0 3 -6ZJ sp2_sp3_20 O24 C23 C22 C1 120.000 20.0 6 -6ZJ sp3_sp3_28 O17 C1 C22 C23 180.000 10.0 3 -6ZJ sp2_sp3_2 O11 C10 C09 C2 120.000 20.0 6 -6ZJ sp3_sp3_2 C02 C01 C2 O08 -60.000 10.0 3 -6ZJ sp2_sp3_8 O03 C02 C01 C2 120.000 20.0 6 -6ZJ sp2_sp3_32 O13 C06 C2 C01 120.000 20.0 6 +6ZJ sp3_sp3_1 C10 C09 C2 C01 60.000 10.0 3 +6ZJ sp2_sp3_1 O14 C15 C1 O17 0.000 20.0 6 +6ZJ sp2_sp3_2 O20 C19 C18 C1 120.000 20.0 6 +6ZJ sp3_sp3_2 O17 C1 C18 C19 60.000 10.0 3 +6ZJ sp2_sp3_3 O24 C23 C22 C1 120.000 20.0 6 +6ZJ sp3_sp3_3 O17 C1 C22 C23 180.000 10.0 3 +6ZJ sp2_sp3_4 O11 C10 C09 C2 120.000 20.0 6 +6ZJ sp3_sp3_4 C02 C01 C2 O08 -60.000 10.0 3 +6ZJ sp2_sp3_5 O03 C02 C01 C2 120.000 20.0 6 +6ZJ sp2_sp3_6 O13 C06 C2 C01 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -295,14 +294,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -6ZJ acedrg 289 "dictionary generator" -6ZJ acedrg_database 12 "data source" -6ZJ rdkit 2019.09.1 "Chemoinformatics tool" -6ZJ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -6ZJ servalcat 0.4.62 'optimization tool' +6ZJ acedrg 311 'dictionary generator' +6ZJ 'acedrg_database' 12 'data source' +6ZJ rdkit 2019.09.1 'Chemoinformatics tool' +6ZJ servalcat 0.4.93 'optimization tool' +6ZJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/72B.cif b/7/72B.cif index e273c25d4e..f860bda9da 100644 --- a/7/72B.cif +++ b/7/72B.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 72B 72B . NON-POLYMER 69 40 . data_comp_72B - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -72B RU RU RU RU 3.00 76.134 30.596 7.604 -72B N1 N1 N NRD5 -1 75.784 31.021 5.530 -72B N2 N2 N NRD6 0 77.975 31.673 7.321 -72B C1 C1 C CH2 0 74.663 33.805 8.386 -72B C2 C2 C CH2 0 75.804 27.379 6.904 -72B C3 C3 C CH2 0 74.487 27.700 7.545 -72B C4 C4 C CH2 0 73.186 29.579 9.348 -72B C5 C5 C CH3 0 72.742 28.002 12.477 -72B S1 S1 S S2 0 74.141 29.468 7.808 -72B S2 S2 S S2 0 76.498 30.211 9.840 -72B S3 S3 S S2 0 77.146 28.579 7.168 -72B F1 F1 F F 0 81.219 32.713 8.465 -72B S4 S4 S SH1 0 75.384 34.456 9.901 -72B O1 O1 O O 0 81.635 33.101 3.345 -72B O2 O2 O O 0 78.075 32.027 0.728 -72B O3 O3 O O 0 73.324 30.429 0.617 -72B N3 N3 N NSP -2 75.243 32.504 8.038 -72B N4 N4 N N31 0 73.022 29.298 11.828 -72B N5 N5 N NR15 0 80.019 32.639 1.773 -72B C6 C6 C CR16 0 80.392 32.541 6.266 -72B C7 C7 C CR66 0 79.329 32.224 5.398 -72B C8 C8 C CR56 0 79.403 32.319 3.974 -72B C9 C9 C CR5 0 80.506 32.736 3.066 -72B C10 C10 C CR5 0 78.712 32.194 1.753 -72B C11 C11 C CR56 0 78.297 31.985 3.170 -72B C12 C12 C CR56 0 77.097 31.551 3.752 -72B C13 C13 C CR56 0 75.809 31.141 3.238 -72B C14 C14 C CR16 0 75.258 31.018 1.963 -72B C15 C15 C CR6 0 73.956 30.572 1.836 -72B C16 C16 C CR16 0 73.188 30.271 2.970 -72B C17 C17 C CR16 0 73.714 30.385 4.235 -72B C18 C18 C CR56 0 75.025 30.821 4.369 -72B C19 C19 C CR56 0 77.021 31.458 5.126 -72B C20 C20 C CR66 0 78.122 31.789 5.971 -72B C21 C21 C CH1 0 73.928 29.257 10.652 -72B C22 C22 C CH2 0 75.093 30.189 10.992 -72B C23 C23 C CH2 0 77.315 28.590 9.989 -72B C24 C24 C CH2 0 77.913 28.042 8.727 -72B C25 C25 C CH3 0 73.521 29.217 -0.116 -72B C26 C26 C CR16 0 78.996 31.980 8.104 -72B C27 C27 C CR6 0 80.225 32.420 7.605 -72B H1 H1 H H 0 73.706 33.700 8.510 -72B H2 H2 H H 0 74.832 34.429 7.662 -72B H3 H3 H H 0 76.100 26.508 7.236 -72B H4 H4 H H 0 75.658 27.287 5.942 -72B H5 H5 H H 0 74.446 27.241 8.406 -72B H6 H6 H H 0 73.777 27.327 6.985 -72B H7 H7 H H 0 72.421 28.970 9.265 -72B H8 H8 H H 0 72.825 30.490 9.407 -72B H9 H9 H H 0 72.132 28.130 13.217 -72B H10 H10 H H 0 73.561 27.614 12.818 -72B H11 H11 H H 0 72.336 27.389 11.845 -72B H12 H12 H HSH1 0 74.767 35.496 9.977 -72B H14 H14 H H 0 72.247 29.676 11.646 -72B H16 H16 H H 0 80.492 32.837 1.056 -72B H17 H17 H H 0 81.203 32.832 5.918 -72B H18 H18 H H 0 75.762 31.222 1.204 -72B H19 H19 H H 0 72.298 29.972 2.862 -72B H20 H20 H H 0 73.197 30.175 4.991 -72B H21 H21 H H 0 74.299 28.346 10.561 -72B H22 H22 H H 0 74.753 31.108 11.060 -72B H23 H23 H H 0 75.443 29.945 11.876 -72B H24 H24 H H 0 78.026 28.663 10.657 -72B H25 H25 H H 0 76.667 27.942 10.327 -72B H26 H26 H H 0 78.858 28.290 8.708 -72B H27 H27 H H 0 77.873 27.065 8.771 -72B H28 H28 H H 0 74.467 29.102 -0.302 -72B H29 H29 H H 0 73.030 29.261 -0.952 -72B H30 H30 H H 0 73.201 28.466 0.410 -72B H31 H31 H H 0 78.888 31.899 9.036 +72B RU RU RU RU 3.00 76.257 30.523 7.635 +72B N1 N1 N NRD5 -1 76.032 30.640 5.489 +72B N2 N2 N NRD6 1 78.001 31.751 7.190 +72B C1 C1 C CH2 0 74.435 33.639 7.864 +72B C2 C2 C CH2 0 76.300 27.223 7.395 +72B C3 C3 C CH2 0 74.943 27.478 7.985 +72B C4 C4 C CH2 0 73.392 29.474 9.460 +72B C5 C5 C CH3 0 72.962 28.306 12.740 +72B S1 S1 S S2 0 74.396 29.215 7.969 +72B S2 S2 S S2 0 76.607 30.489 9.907 +72B S3 S3 S S2 0 77.495 28.592 7.495 +72B F1 F1 F F 0 80.895 33.558 8.318 +72B S4 S4 S SH1 0 74.738 34.448 9.442 +72B O1 O1 O O 0 80.990 34.278 3.186 +72B O2 O2 O O 0 77.717 32.396 0.639 +72B O3 O3 O O 0 73.390 29.460 0.777 +72B N3 N3 N NSP -2 75.175 32.377 7.763 +72B N4 N4 N N31 0 73.186 29.538 11.958 +72B N5 N5 N NR15 0 79.486 33.460 1.646 +72B C6 C6 C CR16 0 80.068 33.280 6.129 +72B C7 C7 C CR66 0 79.096 32.734 5.269 +72B C8 C8 C CR56 0 79.077 32.904 3.847 +72B C9 C9 C CR5 0 79.987 33.635 2.926 +72B C10 C10 C CR5 0 78.340 32.687 1.646 +72B C11 C11 C CR56 0 78.061 32.318 3.061 +72B C12 C12 C CR56 0 77.044 31.557 3.657 +72B C13 C13 C CR56 0 75.879 30.829 3.205 +72B C14 C14 C CR16 0 75.307 30.603 1.954 +72B C15 C15 C CR6 0 74.155 29.836 1.868 +72B C16 C16 C CR16 0 73.576 29.298 3.026 +72B C17 C17 C CR16 0 74.124 29.509 4.268 +72B C18 C18 C CR56 0 75.277 30.275 4.360 +72B C19 C19 C CR56 0 77.071 31.400 5.025 +72B C20 C20 C CR66 0 78.074 31.971 5.849 +72B C21 C21 C CH1 0 74.120 29.421 10.809 +72B C22 C22 C CH2 0 75.170 30.513 11.016 +72B C23 C23 C CH2 0 77.577 28.997 10.293 +72B C24 C24 C CH2 0 78.273 28.360 9.125 +72B C25 C25 C CH3 0 73.741 29.871 -0.549 +72B C26 C26 C CR16 0 78.932 32.279 7.967 +72B C27 C27 C CR6 0 79.984 33.053 7.464 +72B H1 H1 H H 0 73.486 33.455 7.780 +72B H2 H2 H H 0 74.718 34.228 7.146 +72B H3 H3 H H 0 76.685 26.443 7.842 +72B H4 H4 H H 0 76.181 26.986 6.453 +72B H5 H5 H H 0 74.944 27.159 8.908 +72B H6 H6 H H 0 74.289 26.944 7.493 +72B H7 H7 H H 0 72.685 28.793 9.460 +72B H8 H8 H H 0 72.952 30.347 9.372 +72B H9 H9 H H 0 72.341 28.483 13.461 +72B H10 H10 H H 0 73.796 27.995 13.122 +72B H11 H11 H H 0 72.589 27.613 12.176 +72B H12 H12 H HSH1 0 74.044 35.431 9.292 +72B H14 H14 H H 0 72.398 29.852 11.722 +72B H16 H16 H H 0 79.857 33.803 0.925 +72B H17 H17 H H 0 80.761 33.792 5.780 +72B H18 H18 H H 0 75.699 30.965 1.187 +72B H19 H19 H H 0 72.791 28.778 2.949 +72B H20 H20 H H 0 73.727 29.143 5.036 +72B H21 H21 H H 0 74.586 28.552 10.858 +72B H22 H22 H H 0 74.738 31.390 10.923 +72B H23 H23 H H 0 75.509 30.454 11.935 +72B H24 H24 H H 0 78.251 29.231 10.962 +72B H25 H25 H H 0 76.984 28.334 10.697 +72B H26 H26 H H 0 79.184 28.715 9.086 +72B H27 H27 H H 0 78.345 27.400 9.300 +72B H28 H28 H H 0 73.741 30.841 -0.598 +72B H29 H29 H H 0 73.093 29.515 -1.178 +72B H30 H30 H H 0 74.625 29.534 -0.769 +72B H31 H31 H H 0 78.884 32.128 8.895 loop_ _chem_comp_acedrg.comp_id @@ -176,12 +175,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -72B N1 RU SING n 2.15 0.03 2.15 0.03 -72B N2 RU SING n 2.15 0.03 2.15 0.03 -72B S3 RU SING n 2.3 0.01 2.3 0.01 -72B RU S1 SING n 2.3 0.01 2.3 0.01 -72B RU N3 SING n 2.15 0.03 2.15 0.03 -72B RU S2 SING n 2.3 0.01 2.3 0.01 +72B N1 RU SINGLE n 2.15 0.03 2.15 0.03 +72B N2 RU SINGLE n 2.15 0.03 2.15 0.03 +72B S3 RU SINGLE n 2.3 0.01 2.3 0.01 +72B RU S1 SINGLE n 2.3 0.01 2.3 0.01 +72B RU N3 SINGLE n 2.15 0.03 2.15 0.03 +72B RU S2 SINGLE n 2.3 0.01 2.3 0.01 72B O3 C25 SINGLE n 1.424 0.0142 1.424 0.0142 72B O2 C10 DOUBLE n 1.220 0.0100 1.220 0.0100 72B O3 C15 SINGLE n 1.377 0.0100 1.377 0.0100 @@ -262,146 +261,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -72B RU N3 C1 180.00 5.0 -72B C18 N1 C19 105.929 1.50 -72B C20 N2 C26 117.428 1.50 -72B N3 C1 S4 111.127 2.34 -72B N3 C1 H1 108.598 3.00 -72B N3 C1 H2 108.598 3.00 -72B S4 C1 H1 108.757 3.00 -72B S4 C1 H2 108.757 3.00 -72B H1 C1 H2 109.481 2.11 -72B S3 C2 C3 113.910 3.00 -72B S3 C2 H3 108.614 1.50 -72B S3 C2 H4 108.614 1.50 -72B C3 C2 H3 109.010 3.00 -72B C3 C2 H4 109.010 3.00 -72B H3 C2 H4 108.004 3.00 -72B C2 C3 S1 113.910 3.00 -72B C2 C3 H5 109.010 3.00 -72B C2 C3 H6 109.010 3.00 -72B S1 C3 H5 108.614 1.50 -72B S1 C3 H6 108.614 1.50 -72B H5 C3 H6 108.004 3.00 -72B S1 C4 C21 114.696 3.00 -72B S1 C4 H7 108.158 1.50 -72B S1 C4 H8 108.158 1.50 -72B C21 C4 H7 109.317 1.50 -72B C21 C4 H8 109.317 1.50 -72B H7 C4 H8 107.737 1.50 -72B N4 C5 H9 110.041 1.50 -72B N4 C5 H10 110.041 1.50 -72B N4 C5 H11 110.041 1.50 -72B H9 C5 H10 109.325 3.00 -72B H9 C5 H11 109.325 3.00 -72B H10 C5 H11 109.325 3.00 -72B C3 S1 C4 102.047 3.00 -72B C23 S2 C22 102.047 3.00 -72B C2 S3 C24 102.179 2.56 -72B C1 S4 H12 99.186 3.00 -72B C25 O3 C15 117.328 1.50 -72B C21 N4 C5 113.792 1.50 -72B C21 N4 H14 109.362 3.00 -72B C5 N4 H14 108.386 3.00 -72B C10 N5 C9 111.136 1.50 -72B C10 N5 H16 124.685 1.50 -72B C9 N5 H16 124.179 3.00 -72B C7 C6 C27 120.420 1.50 -72B C7 C6 H17 119.400 1.50 -72B C27 C6 H17 120.180 1.50 -72B C8 C7 C20 117.689 1.50 -72B C8 C7 C6 123.076 1.50 -72B C20 C7 C6 119.235 2.14 -72B C9 C8 C11 107.887 2.09 -72B C9 C8 C7 131.416 1.50 -72B C11 C8 C7 120.697 3.00 -72B N5 C9 O1 124.604 1.50 -72B N5 C9 C8 106.743 1.50 -72B O1 C9 C8 128.654 1.50 -72B O2 C10 N5 125.320 2.97 -72B O2 C10 C11 128.332 1.50 -72B N5 C10 C11 106.348 1.50 -72B C10 C11 C12 131.668 1.50 -72B C10 C11 C8 107.887 2.09 -72B C12 C11 C8 120.445 1.92 -72B C11 C12 C13 132.204 3.00 -72B C11 C12 C19 120.121 3.00 -72B C13 C12 C19 107.675 3.00 -72B C14 C13 C12 132.585 1.94 -72B C14 C13 C18 119.794 1.50 -72B C12 C13 C18 107.621 3.00 -72B C15 C14 C13 118.822 1.50 -72B C15 C14 H18 120.650 1.50 -72B C13 C14 H18 120.528 1.50 -72B O3 C15 C14 122.854 3.00 -72B O3 C15 C16 116.073 3.00 -72B C14 C15 C16 121.074 1.50 -72B C15 C16 C17 121.180 1.50 -72B C15 C16 H19 119.342 1.50 -72B C17 C16 H19 119.477 1.50 -72B C16 C17 C18 118.435 1.50 -72B C16 C17 H20 120.787 1.50 -72B C18 C17 H20 120.778 1.50 -72B C13 C18 C17 120.695 1.50 -72B C13 C18 N1 109.982 3.00 -72B C17 C18 N1 129.322 1.53 -72B C12 C19 N1 108.793 2.03 -72B C12 C19 C20 121.638 1.50 -72B N1 C19 C20 129.570 3.00 -72B C19 C20 C7 119.410 1.96 -72B C19 C20 N2 119.303 1.59 -72B C7 C20 N2 121.287 1.50 -72B C4 C21 C22 111.929 3.00 -72B C4 C21 N4 109.110 3.00 -72B C4 C21 H21 107.978 1.53 -72B C22 C21 N4 109.110 3.00 -72B C22 C21 H21 107.978 1.53 -72B N4 C21 H21 108.404 1.71 -72B S2 C22 C21 114.696 3.00 -72B S2 C22 H22 108.158 1.50 -72B S2 C22 H23 108.158 1.50 -72B C21 C22 H22 109.317 1.50 -72B C21 C22 H23 109.317 1.50 -72B H22 C22 H23 107.737 1.50 -72B C24 C23 S2 113.910 3.00 -72B C24 C23 H24 109.010 3.00 -72B C24 C23 H25 109.010 3.00 -72B S2 C23 H24 108.614 1.50 -72B S2 C23 H25 108.614 1.50 -72B H24 C23 H25 108.004 3.00 -72B S3 C24 C23 113.910 3.00 -72B S3 C24 H26 108.614 1.50 -72B S3 C24 H27 108.614 1.50 -72B C23 C24 H26 109.010 3.00 -72B C23 C24 H27 109.010 3.00 -72B H26 C24 H27 108.004 3.00 -72B O3 C25 H28 109.437 1.50 -72B O3 C25 H29 109.437 1.50 -72B O3 C25 H30 109.437 1.50 -72B H28 C25 H29 109.501 1.55 -72B H28 C25 H30 109.501 1.55 -72B H29 C25 H30 109.501 1.55 -72B N2 C26 C27 122.067 1.50 -72B N2 C26 H31 118.703 1.50 -72B C27 C26 H31 119.230 1.50 -72B C6 C27 C26 119.563 1.50 -72B C6 C27 F1 121.263 1.50 -72B C26 C27 F1 119.174 1.50 -72B S1 RU S3 88.253 0.52 -72B S1 RU N1 92.28 2.778 -72B S1 RU S2 88.253 0.52 -72B S1 RU N3 92.28 2.778 -72B S1 RU N2 176.53 1.74 -72B S3 RU N1 92.28 2.778 -72B S3 RU S2 88.253 0.52 -72B S3 RU N3 176.53 1.74 -72B S3 RU N2 92.28 2.778 -72B N1 RU S2 176.53 1.74 -72B N1 RU N3 87.224 4.469 -72B N1 RU N2 87.224 4.469 -72B S2 RU N3 92.28 2.778 -72B S2 RU N2 92.28 2.778 -72B N3 RU N2 87.224 4.469 +72B RU N1 C18 127.0355 5.0 +72B RU N1 C19 127.0355 5.0 +72B RU N2 C20 121.2860 5.0 +72B RU N2 C26 121.2860 5.0 +72B RU S3 C2 109.47 5.0 +72B RU S3 C24 109.47 5.0 +72B RU S1 C3 109.47 5.0 +72B RU S1 C4 109.47 5.0 +72B RU N3 C1 180.00 5.0 +72B RU S2 C23 109.47 5.0 +72B RU S2 C22 109.47 5.0 +72B C18 N1 C19 105.929 1.50 +72B C20 N2 C26 117.428 1.50 +72B N3 C1 S4 111.127 2.34 +72B N3 C1 H1 108.598 3.00 +72B N3 C1 H2 108.598 3.00 +72B S4 C1 H1 108.757 3.00 +72B S4 C1 H2 108.757 3.00 +72B H1 C1 H2 109.481 2.11 +72B S3 C2 C3 113.910 3.00 +72B S3 C2 H3 108.614 1.50 +72B S3 C2 H4 108.614 1.50 +72B C3 C2 H3 109.010 3.00 +72B C3 C2 H4 109.010 3.00 +72B H3 C2 H4 108.004 3.00 +72B C2 C3 S1 113.910 3.00 +72B C2 C3 H5 109.010 3.00 +72B C2 C3 H6 109.010 3.00 +72B S1 C3 H5 108.614 1.50 +72B S1 C3 H6 108.614 1.50 +72B H5 C3 H6 108.004 3.00 +72B S1 C4 C21 114.696 3.00 +72B S1 C4 H7 108.158 1.50 +72B S1 C4 H8 108.158 1.50 +72B C21 C4 H7 109.317 1.50 +72B C21 C4 H8 109.317 1.50 +72B H7 C4 H8 107.737 1.50 +72B N4 C5 H9 110.041 1.50 +72B N4 C5 H10 110.041 1.50 +72B N4 C5 H11 110.041 1.50 +72B H9 C5 H10 109.325 3.00 +72B H9 C5 H11 109.325 3.00 +72B H10 C5 H11 109.325 3.00 +72B C3 S1 C4 102.047 3.00 +72B C23 S2 C22 102.047 3.00 +72B C2 S3 C24 102.179 2.56 +72B C1 S4 H12 99.186 3.00 +72B C25 O3 C15 117.328 1.50 +72B C21 N4 C5 113.792 1.50 +72B C21 N4 H14 109.362 3.00 +72B C5 N4 H14 108.386 3.00 +72B C10 N5 C9 111.136 1.50 +72B C10 N5 H16 124.685 1.50 +72B C9 N5 H16 124.179 3.00 +72B C7 C6 C27 120.420 1.50 +72B C7 C6 H17 119.400 1.50 +72B C27 C6 H17 120.180 1.50 +72B C8 C7 C20 117.689 1.50 +72B C8 C7 C6 123.076 1.50 +72B C20 C7 C6 119.235 2.14 +72B C9 C8 C11 107.887 2.09 +72B C9 C8 C7 131.416 1.50 +72B C11 C8 C7 120.697 3.00 +72B N5 C9 O1 124.604 1.50 +72B N5 C9 C8 106.743 1.50 +72B O1 C9 C8 128.654 1.50 +72B O2 C10 N5 125.320 2.97 +72B O2 C10 C11 128.332 1.50 +72B N5 C10 C11 106.348 1.50 +72B C10 C11 C12 131.668 1.50 +72B C10 C11 C8 107.887 2.09 +72B C12 C11 C8 120.445 1.92 +72B C11 C12 C13 132.204 3.00 +72B C11 C12 C19 120.121 3.00 +72B C13 C12 C19 107.675 3.00 +72B C14 C13 C12 132.585 1.94 +72B C14 C13 C18 119.794 1.50 +72B C12 C13 C18 107.621 3.00 +72B C15 C14 C13 118.822 1.50 +72B C15 C14 H18 120.650 1.50 +72B C13 C14 H18 120.528 1.50 +72B O3 C15 C14 122.854 3.00 +72B O3 C15 C16 116.073 3.00 +72B C14 C15 C16 121.074 1.50 +72B C15 C16 C17 121.180 1.50 +72B C15 C16 H19 119.342 1.50 +72B C17 C16 H19 119.477 1.50 +72B C16 C17 C18 118.435 1.50 +72B C16 C17 H20 120.787 1.50 +72B C18 C17 H20 120.778 1.50 +72B C13 C18 C17 120.695 1.50 +72B C13 C18 N1 109.982 3.00 +72B C17 C18 N1 129.322 1.53 +72B C12 C19 N1 108.793 2.03 +72B C12 C19 C20 121.638 1.50 +72B N1 C19 C20 129.570 3.00 +72B C19 C20 C7 119.410 1.96 +72B C19 C20 N2 119.303 1.59 +72B C7 C20 N2 121.287 1.50 +72B C4 C21 C22 111.929 3.00 +72B C4 C21 N4 109.110 3.00 +72B C4 C21 H21 107.978 1.53 +72B C22 C21 N4 109.110 3.00 +72B C22 C21 H21 107.978 1.53 +72B N4 C21 H21 108.404 1.71 +72B S2 C22 C21 114.696 3.00 +72B S2 C22 H22 108.158 1.50 +72B S2 C22 H23 108.158 1.50 +72B C21 C22 H22 109.317 1.50 +72B C21 C22 H23 109.317 1.50 +72B H22 C22 H23 107.737 1.50 +72B C24 C23 S2 113.910 3.00 +72B C24 C23 H24 109.010 3.00 +72B C24 C23 H25 109.010 3.00 +72B S2 C23 H24 108.614 1.50 +72B S2 C23 H25 108.614 1.50 +72B H24 C23 H25 108.004 3.00 +72B S3 C24 C23 113.910 3.00 +72B S3 C24 H26 108.614 1.50 +72B S3 C24 H27 108.614 1.50 +72B C23 C24 H26 109.010 3.00 +72B C23 C24 H27 109.010 3.00 +72B H26 C24 H27 108.004 3.00 +72B O3 C25 H28 109.437 1.50 +72B O3 C25 H29 109.437 1.50 +72B O3 C25 H30 109.437 1.50 +72B H28 C25 H29 109.501 1.55 +72B H28 C25 H30 109.501 1.55 +72B H29 C25 H30 109.501 1.55 +72B N2 C26 C27 122.067 1.50 +72B N2 C26 H31 118.703 1.50 +72B C27 C26 H31 119.230 1.50 +72B C6 C27 C26 119.563 1.50 +72B C6 C27 F1 121.263 1.50 +72B C26 C27 F1 119.174 1.50 +72B S1 RU S3 88.25 0.52 +72B S1 RU N1 92.28 2.78 +72B S1 RU S2 88.25 0.52 +72B S1 RU N3 92.28 2.78 +72B S1 RU N2 176.53 1.74 +72B S3 RU N1 92.28 2.78 +72B S3 RU S2 88.25 0.52 +72B S3 RU N3 176.53 1.74 +72B S3 RU N2 92.28 2.78 +72B N1 RU S2 176.53 1.74 +72B N1 RU N3 87.22 4.47 +72B N1 RU N2 87.22 4.47 +72B S2 RU N3 92.28 2.78 +72B S2 RU N2 92.28 2.78 +72B N3 RU N2 87.22 4.47 loop_ _chem_comp_tor.comp_id @@ -413,65 +422,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -72B const_33 C13 C18 N1 C19 0.000 0.0 1 -72B const_87 C12 C19 N1 C18 0.000 0.0 1 -72B sp2_sp2_81 C14 C15 O3 C25 180.000 5.0 2 -72B sp3_sp3_2 H28 C25 O3 C15 -60.000 20.0 3 -72B sp3_sp3_65 C4 C21 N4 C5 180.000 10.0 3 -72B sp2_sp2_83 C8 C9 N5 C10 0.000 5.0 1 -72B sp2_sp2_86 O1 C9 N5 H16 0.000 5.0 1 -72B sp2_sp2_1 C11 C10 N5 C9 0.000 5.0 1 -72B sp2_sp2_4 O2 C10 N5 H16 0.000 5.0 1 -72B const_69 C27 C6 C7 C20 0.000 0.0 1 -72B const_72 H17 C6 C7 C8 0.000 0.0 1 -72B const_73 C26 C27 C6 C7 0.000 0.0 1 -72B const_76 F1 C27 C6 H17 0.000 0.0 1 -72B const_17 C20 C7 C8 C11 0.000 0.0 1 -72B const_20 C6 C7 C8 C9 0.000 0.0 1 -72B const_65 C19 C20 C7 C8 0.000 0.0 1 -72B const_68 N2 C20 C7 C6 0.000 0.0 1 -72B const_63 C7 C20 N2 C26 0.000 0.0 1 -72B const_89 C27 C26 N2 C20 0.000 0.0 1 -72B sp2_sp2_13 C11 C8 C9 N5 0.000 5.0 1 -72B sp2_sp2_16 C7 C8 C9 O1 0.000 5.0 1 -72B const_sp2_sp2_9 C10 C11 C8 C9 0.000 0.0 1 -72B const_12 C12 C11 C8 C7 0.000 0.0 1 -72B sp2_sp2_5 N5 C10 C11 C8 0.000 5.0 1 -72B sp2_sp2_8 O2 C10 C11 C12 0.000 5.0 1 -72B const_21 C8 C11 C12 C19 0.000 0.0 1 -72B const_24 C10 C11 C12 C13 0.000 0.0 1 -72B const_39 C19 C12 C13 C18 0.000 0.0 1 -72B const_42 C11 C12 C13 C14 0.000 0.0 1 -72B const_25 C11 C12 C19 C20 0.000 0.0 1 -72B const_28 C13 C12 C19 N1 0.000 0.0 1 -72B const_43 C18 C13 C14 C15 0.000 0.0 1 -72B const_46 C12 C13 C14 H18 0.000 0.0 1 -72B const_35 C14 C13 C18 C17 0.000 0.0 1 -72B const_38 C12 C13 C18 N1 0.000 0.0 1 -72B const_47 C13 C14 C15 C16 0.000 0.0 1 -72B const_50 H18 C14 C15 O3 0.000 0.0 1 -72B const_51 C14 C15 C16 C17 0.000 0.0 1 -72B const_54 O3 C15 C16 H19 0.000 0.0 1 -72B const_55 C15 C16 C17 C18 0.000 0.0 1 -72B const_58 H19 C16 C17 H20 0.000 0.0 1 -72B const_59 C16 C17 C18 C13 0.000 0.0 1 -72B const_62 H20 C17 C18 N1 0.000 0.0 1 -72B sp3_sp3_26 N3 C1 S4 H12 180.000 10.0 3 -72B const_29 C12 C19 C20 C7 0.000 0.0 1 -72B const_32 N1 C19 C20 N2 0.000 0.0 1 -72B sp3_sp3_53 C4 C21 C22 S2 180.000 10.0 3 -72B sp3_sp3_29 S2 C23 C24 S3 180.000 10.0 3 -72B const_77 N2 C26 C27 C6 0.000 0.0 1 -72B const_80 H31 C26 C27 F1 0.000 0.0 1 -72B sp3_sp3_8 S3 C2 C3 S1 180.000 10.0 3 -72B sp3_sp3_5 C3 C2 S3 C24 180.000 10.0 3 -72B sp3_sp3_20 C2 C3 S1 C4 180.000 10.0 3 -72B sp3_sp3_41 C22 C21 C4 S1 60.000 10.0 3 -72B sp3_sp3_23 C21 C4 S1 C3 180.000 10.0 3 -72B sp3_sp3_68 H9 C5 N4 C21 180.000 10.0 3 -72B sp3_sp3_50 C21 C22 S2 C23 180.000 10.0 3 -72B sp3_sp3_47 C24 C23 S2 C22 180.000 10.0 3 -72B sp3_sp3_17 C23 C24 S3 C2 180.000 10.0 3 +72B const_0 C13 C18 N1 C19 0.000 0.0 1 +72B const_1 C12 C19 N1 C18 0.000 0.0 1 +72B sp2_sp2_1 C14 C15 O3 C25 180.000 5.0 2 +72B sp2_sp3_1 H28 C25 O3 C15 -60.000 20.0 3 +72B sp3_sp3_1 C4 C21 N4 C5 180.000 10.0 3 +72B sp2_sp2_2 O1 C9 N5 C10 180.000 5.0 1 +72B sp2_sp2_3 O2 C10 N5 C9 180.000 5.0 1 +72B const_2 C27 C6 C7 C8 180.000 0.0 1 +72B const_3 F1 C27 C6 C7 180.000 0.0 1 +72B const_4 C20 C7 C8 C9 180.000 0.0 1 +72B const_5 C19 C20 C7 C8 0.000 0.0 1 +72B const_6 C19 C20 N2 C26 180.000 0.0 1 +72B const_7 C27 C26 N2 C20 0.000 0.0 1 +72B sp2_sp2_4 C11 C8 C9 O1 180.000 5.0 1 +72B const_8 C10 C11 C8 C9 0.000 0.0 1 +72B sp2_sp2_5 O2 C10 C11 C12 0.000 5.0 1 +72B const_9 C10 C11 C12 C13 0.000 0.0 1 +72B const_10 C11 C12 C13 C14 0.000 0.0 1 +72B const_11 C11 C12 C19 N1 180.000 0.0 1 +72B const_12 C12 C13 C14 C15 180.000 0.0 1 +72B const_13 C14 C13 C18 C17 0.000 0.0 1 +72B const_14 C13 C14 C15 O3 180.000 0.0 1 +72B const_15 O3 C15 C16 C17 180.000 0.0 1 +72B const_16 C15 C16 C17 C18 0.000 0.0 1 +72B const_17 C16 C17 C18 C13 0.000 0.0 1 +72B sp3_sp3_2 N3 C1 S4 H12 180.000 10.0 3 +72B const_18 C12 C19 C20 C7 0.000 0.0 1 +72B sp3_sp3_3 C4 C21 C22 S2 180.000 10.0 3 +72B sp3_sp3_4 S2 C23 C24 S3 180.000 10.0 3 +72B const_19 N2 C26 C27 F1 180.000 0.0 1 +72B sp3_sp3_5 S3 C2 C3 S1 180.000 10.0 3 +72B sp3_sp3_6 C3 C2 S3 C24 180.000 10.0 3 +72B sp3_sp3_7 C2 C3 S1 C4 180.000 10.0 3 +72B sp3_sp3_8 C22 C21 C4 S1 60.000 10.0 3 +72B sp3_sp3_9 C21 C4 S1 C3 180.000 10.0 3 +72B sp3_sp3_10 H9 C5 N4 C21 180.000 10.0 3 +72B sp3_sp3_11 C21 C22 S2 C23 180.000 10.0 3 +72B sp3_sp3_12 C24 C23 S2 C22 180.000 10.0 3 +72B sp3_sp3_13 C23 C24 S3 C2 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -481,14 +470,22 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -72B chir_1 C21 N4 C4 C22 both -72B chir_2 N4 C21 C5 H14 both +72B chir_1 N4 C21 C5 H14 both +72B chir_2 C21 N4 C4 C22 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +72B plan-8 RU 0.060 +72B plan-8 N1 0.060 +72B plan-8 C18 0.060 +72B plan-8 C19 0.060 +72B plan-9 RU 0.060 +72B plan-9 N2 0.060 +72B plan-9 C20 0.060 +72B plan-9 C26 0.060 72B plan-1 C11 0.020 72B plan-1 C12 0.020 72B plan-1 C13 0.020 @@ -585,14 +582,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -72B acedrg 289 "dictionary generator" -72B acedrg_database 12 "data source" -72B rdkit 2019.09.1 "Chemoinformatics tool" -72B servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -72B servalcat 0.4.62 'optimization tool' +72B acedrg 311 'dictionary generator' +72B 'acedrg_database' 12 'data source' +72B rdkit 2019.09.1 'Chemoinformatics tool' +72B servalcat 0.4.93 'optimization tool' +72B metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/72I.cif b/7/72I.cif new file mode 100644 index 0000000000..4e64ca9426 --- /dev/null +++ b/7/72I.cif @@ -0,0 +1,66 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +72I 72I tetraiodomercurate(2-) NON-POLYMER 4 0 . + +data_comp_72I +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +72I HG1 HG1 HG HG -2.00 9.587 11.666 14.728 +72I I1 I1 I I -1.00 11.357 13.828 14.434 +72I I2 I2 I I -1.00 10.866 9.593 16.130 +72I I3 I3 I I -1.00 8.810 10.740 12.191 +72I I4 I4 I I -1.00 7.317 12.501 16.157 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +72I I3 HG1 SING 2.81 0.12 2.81 0.12 +72I I1 HG1 SING 2.81 0.12 2.81 0.12 +72I HG1 I2 SING 2.81 0.12 2.81 0.12 +72I HG1 I4 SING 2.81 0.12 2.81 0.12 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +72I acedrg 311 'dictionary generator' +72I 'acedrg_database' 12 'data source' +72I rdkit 2019.09.1 'Chemoinformatics tool' +72I metalCoord 0.1.63 'metal coordination analysis' +72I servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +72I I3 HG1 I1 108.87 9.04 +72I I3 HG1 I2 108.87 9.04 +72I I3 HG1 I4 108.87 9.04 +72I I1 HG1 I2 108.87 9.04 +72I I1 HG1 I4 108.87 9.04 +72I I2 HG1 I4 108.87 9.04 diff --git a/7/73M.cif b/7/73M.cif index 50754ccc1a..bb0950c0c2 100644 --- a/7/73M.cif +++ b/7/73M.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 73M 73M bis(azanyl)-chloranyl-oxidanyl-platinum NON-POLYMER 9 4 . data_comp_73M - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -73M PT1 PT1 PT PT 4.00 38.184 -17.994 -0.861 -73M N1 N1 N N -1 38.390 -17.628 -2.806 -73M N2 N2 N N -1 36.784 -19.318 -1.357 -73M O2 O2 O O -1 37.901 -18.272 1.109 -73M CL1 CL1 CL CL -1 39.969 -17.205 -0.422 -73M H1 H1 H H 0 37.769 -17.043 -3.066 -73M H2 H2 H H 0 39.193 -17.270 -2.958 -73M H3 H3 H H 0 36.082 -18.892 -1.705 -73M H4 H4 H H 0 37.108 -19.877 -1.972 -73M H5 H5 H H 0 37.059 -18.405 1.264 +73M PT1 PT1 PT PT 4.00 38.157 -17.963 -0.835 +73M N1 N1 N N -1 38.003 -17.480 -2.770 +73M N2 N2 N N -1 36.431 -18.967 -0.948 +73M O2 O2 O O -1 38.311 -18.446 1.100 +73M CL1 CL1 CL CL -1 40.142 -16.809 -0.705 +73M H1 H1 H H 0 37.267 -16.991 -2.896 +73M H2 H2 H H 0 38.709 -16.992 -3.012 +73M H3 H3 H H 0 35.824 -18.468 -1.372 +73M H4 H4 H H 0 36.553 -19.717 -1.414 +73M H5 H5 H H 0 37.527 -18.637 1.413 loop_ _chem_comp_tree.comp_id @@ -73,10 +72,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -73M N1 PT1 SING n 1.99 0.03 1.99 0.03 -73M PT1 N2 SING n 1.99 0.03 1.99 0.03 -73M PT1 CL1 SING n 2.0 0.01 2.0 0.01 -73M PT1 O2 SING n 2.01 0.02 2.01 0.02 +73M N1 PT1 SINGLE n 2.0 0.03 2.0 0.03 +73M PT1 N2 SINGLE n 2.0 0.03 2.0 0.03 +73M PT1 CL1 SINGLE n 2.3 0.02 2.3 0.02 +73M PT1 O2 SINGLE n 2.0 0.03 2.0 0.03 73M N1 H1 SINGLE n 1.013 0.0120 0.892 0.0200 73M N1 H2 SINGLE n 1.013 0.0120 0.892 0.0200 73M N2 H3 SINGLE n 1.013 0.0120 0.892 0.0200 @@ -90,30 +89,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -73M PT1 N1 H1 109.47 5.0 -73M PT1 N1 H2 109.47 5.0 -73M PT1 N2 H3 109.47 5.0 -73M PT1 N2 H4 109.47 5.0 -73M PT1 O2 H5 109.47 5.0 -73M H1 N1 H2 108.363 3.00 -73M H3 N2 H4 108.363 3.00 -73M O2 PT1 N2 93.03 5.096 -73M O2 PT1 N1 176.626 2.508 -73M N2 PT1 N1 87.217 6.535 +73M PT1 N1 H1 109.47 5.0 +73M PT1 N1 H2 109.47 5.0 +73M PT1 N2 H3 109.47 5.0 +73M PT1 N2 H4 109.47 5.0 +73M PT1 O2 H5 109.47 5.0 +73M H1 N1 H2 108.363 3.00 +73M H3 N2 H4 108.363 3.00 +73M N1 PT1 N2 90.0 5.0 +73M N1 PT1 CL1 90.0 5.0 +73M N1 PT1 O2 180.0 5.0 +73M N2 PT1 CL1 180.0 5.0 +73M N2 PT1 O2 90.0 5.0 +73M CL1 PT1 O2 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -73M acedrg 289 "dictionary generator" -73M acedrg_database 12 "data source" -73M rdkit 2019.09.1 "Chemoinformatics tool" -73M servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -73M servalcat 0.4.62 'optimization tool' +73M acedrg 311 'dictionary generator' +73M 'acedrg_database' 12 'data source' +73M rdkit 2019.09.1 'Chemoinformatics tool' +73M servalcat 0.4.93 'optimization tool' +73M metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/76R.cif b/7/76R.cif index 5572205918..1063618954 100644 --- a/7/76R.cif +++ b/7/76R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 76R 76R . NON-POLYMER 80 48 . data_comp_76R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -76R MN MN MN MN 2.00 -3.200 -24.168 49.727 -76R O2D O2D O OC -1 2.543 -29.642 50.445 -76R CGD CGD C C 0 1.527 -29.105 49.957 -76R O1D O1D O O 0 1.528 -28.432 48.905 -76R CBD CBD C CH2 0 0.201 -29.282 50.692 -76R CAD CAD C CH2 0 -0.054 -28.282 51.817 -76R C3D C3D C CR5 0 -0.440 -26.902 51.347 -76R C2D C2D C CR5 0 0.388 -25.825 51.196 -76R CMD CMD C CH3 0 1.870 -25.803 51.470 -76R C4D C4D C CR5 0 -1.713 -26.492 51.000 -76R CHA CHA C C1 0 -2.883 -27.257 50.968 -76R ND ND N NRD5 0 -1.672 -25.198 50.599 -76R C1D C1D C CR5 0 -0.381 -24.787 50.726 -76R CHD CHD C C1 0 0.006 -23.472 50.442 -76R NB NB N NRD5 0 -4.732 -23.145 48.856 -76R C4B C4B C CR5 0 -4.802 -21.795 48.726 -76R C3B C3B C CR5 0 -5.835 -21.473 47.869 -76R O2B O2B O O 0 -6.780 -17.040 48.297 -76R CGB CGB C C 0 -7.566 -17.958 47.979 -76R O1B O1B O OC -1 -8.628 -17.781 47.347 -76R CBB CBB C CH2 0 -7.204 -19.383 48.388 -76R CAB CAB C CH2 0 -6.229 -20.081 47.445 -76R C2B C2B C CR5 0 -6.437 -22.642 47.502 -76R CMB CMB C CH3 0 -7.632 -22.762 46.592 -76R C1B C1B C CR5 0 -5.750 -23.665 48.116 -76R CHB CHB C C1 0 -5.999 -25.045 48.062 -76R NC NC N NRD5 -1 -2.097 -22.456 49.818 -76R C4C C4C C CR5 0 -0.818 -22.359 50.255 -76R C3C C3C C CR5 0 -0.536 -21.040 50.549 -76R CAC CAC C CH2 0 0.762 -20.512 51.104 -76R CBC CBC C CH2 0 0.829 -20.546 52.628 -76R CGC CGC C C 0 1.936 -19.691 53.237 -76R O2C O2C O O 0 2.994 -20.259 53.583 -76R O1C O1C O OC -1 1.728 -18.465 53.360 -76R C2C C2C C CR5 0 -1.651 -20.311 50.247 -76R CMC CMC C CH3 0 -1.792 -18.817 50.387 -76R C1C C1C C CR5 0 -2.600 -21.193 49.788 -76R CHC CHC C C1 0 -3.894 -20.921 49.331 -76R NA NA N NRD5 -1 -4.273 -25.889 49.531 -76R C1A C1A C CR5 0 -4.017 -27.058 50.174 -76R C4A C4A C CR5 0 -5.420 -26.071 48.823 -76R C3A C3A C CR5 0 -5.885 -27.348 49.026 -76R CMA CMA C CH3 0 -7.133 -27.964 48.446 -76R C2A C2A C CR5 0 -5.005 -27.973 49.864 -76R CAA CAA C CH2 0 -5.086 -29.395 50.358 -76R CBA CBA C CH2 0 -4.330 -30.390 49.483 -76R CGA CGA C C 0 -4.589 -31.857 49.816 -76R O1A O1A O OC -1 -3.910 -32.380 50.724 -76R O2A O2A O O 0 -5.467 -32.459 49.163 -76R HBD1 HBD1 H H 0 0.172 -30.192 51.068 -76R HBD2 HBD2 H H 0 -0.531 -29.212 50.036 -76R HAD1 HAD1 H H 0 0.748 -28.233 52.380 -76R HAD2 HAD2 H H 0 -0.767 -28.637 52.392 -76R HMD3 HMD3 H H 0 2.064 -26.292 52.286 -76R HMD1 HMD1 H H 0 2.179 -24.890 51.577 -76R HMD2 HMD2 H H 0 2.343 -26.216 50.729 -76R HHA HHA H H 0 -2.854 -28.068 51.455 -76R HHD HHD H H 0 0.932 -23.290 50.495 -76R HBB2 HBB2 H H 0 -6.811 -19.360 49.291 -76R HBB1 HBB1 H H 0 -8.032 -19.914 48.439 -76R HAB2 HAB2 H H 0 -6.624 -20.105 46.547 -76R HAB1 HAB1 H H 0 -5.421 -19.526 47.370 -76R HMB1 HMB1 H H 0 -7.714 -23.671 46.262 -76R HMB2 HMB2 H H 0 -7.531 -22.167 45.832 -76R HMB3 HMB3 H H 0 -8.438 -22.525 47.080 -76R HHB HHB H H 0 -6.702 -25.311 47.489 -76R HAC1 HAC1 H H 0 0.904 -19.588 50.802 -76R HAC2 HAC2 H H 0 1.510 -21.038 50.745 -76R HBC1 HBC1 H H 0 0.959 -21.479 52.918 -76R HBC2 HBC2 H H 0 -0.035 -20.242 52.991 -76R HMC3 HMC3 H H 0 -1.328 -18.512 51.183 -76R HMC1 HMC1 H H 0 -2.729 -18.576 50.465 -76R HMC2 HMC2 H H 0 -1.413 -18.380 49.608 -76R HHC HHC H H 0 -4.161 -20.013 49.353 -76R HMA1 HMA1 H H 0 -6.976 -28.898 48.235 -76R HMA2 HMA2 H H 0 -7.386 -27.502 47.631 -76R HMA3 HMA3 H H 0 -7.857 -27.898 49.089 -76R HAA2 HAA2 H H 0 -4.729 -29.445 51.271 -76R HAA1 HAA1 H H 0 -6.026 -29.675 50.414 -76R HBA2 HBA2 H H 0 -4.575 -30.235 48.542 -76R HBA1 HBA1 H H 0 -3.364 -30.216 49.569 +76R MN MN MN MN 2.00 -3.166 -24.220 49.585 +76R O2D O2D O OC -1 2.067 -29.772 52.946 +76R CGD CGD C C 0 1.498 -29.099 52.061 +76R O1D O1D O O 0 2.093 -28.336 51.271 +76R CBD CBD C CH2 0 -0.019 -29.216 51.936 +76R CAD CAD C CH2 0 -0.814 -28.216 52.772 +76R C3D C3D C CR5 0 -1.026 -26.874 52.115 +76R C2D C2D C CR5 0 -0.262 -25.757 52.279 +76R CMD CMD C CH3 0 0.959 -25.650 53.158 +76R C4D C4D C CR5 0 -2.031 -26.552 51.223 +76R CHA CHA C C1 0 -3.041 -27.395 50.769 +76R ND ND N NRD5 1 -1.911 -25.250 50.840 +76R C1D C1D C CR5 0 -0.806 -24.772 51.486 +76R CHD CHD C C1 0 -0.356 -23.461 51.337 +76R NB NB N NRD5 1 -4.491 -23.157 48.436 +76R C4B C4B C CR5 0 -4.413 -21.835 48.114 +76R C3B C3B C CR5 0 -5.494 -21.478 47.330 +76R O2B O2B O O 0 -8.681 -18.706 46.897 +76R CGB CGB C C 0 -8.022 -19.314 47.766 +76R O1B O1B O OC -1 -8.530 -20.032 48.653 +76R CBB CBB C CH2 0 -6.503 -19.170 47.745 +76R CAB CAB C CH2 0 -5.780 -20.103 46.777 +76R C2B C2B C CR5 0 -6.259 -22.596 47.168 +76R CMB CMB C CH3 0 -7.550 -22.670 46.391 +76R C1B C1B C CR5 0 -5.636 -23.617 47.849 +76R CHB CHB C C1 0 -6.059 -24.942 47.957 +76R NC NC N NRD5 -1 -2.066 -22.522 49.893 +76R C4C C4C C CR5 0 -0.910 -22.411 50.608 +76R C3C C3C C CR5 0 -0.401 -21.132 50.484 +76R CAC CAC C CH2 0 0.861 -20.603 51.117 +76R CBC CBC C CH2 0 0.668 -20.058 52.530 +76R CGC CGC C C 0 1.823 -19.202 53.042 +76R O2C O2C O O 0 2.826 -19.787 53.503 +76R O1C O1C O OC -1 1.708 -17.960 52.975 +76R C2C C2C C CR5 0 -1.264 -20.434 49.693 +76R CMC CMC C CH3 0 -1.113 -18.991 49.282 +76R C1C C1C C CR5 0 -2.275 -21.294 49.334 +76R CHC CHC C C1 0 -3.372 -21.005 48.526 +76R NA NA N NRD5 -1 -4.356 -25.875 49.410 +76R C1A C1A C CR5 0 -4.116 -27.112 49.929 +76R C4A C4A C CR5 0 -5.481 -26.006 48.648 +76R C3A C3A C CR5 0 -5.929 -27.305 48.686 +76R CMA CMA C CH3 0 -7.137 -27.868 47.981 +76R C2A C2A C CR5 0 -5.078 -28.001 49.491 +76R CAA CAA C CH2 0 -5.163 -29.469 49.828 +76R CBA CBA C CH2 0 -4.339 -30.363 48.906 +76R CGA CGA C C 0 -4.245 -31.819 49.352 +76R O1A O1A O OC -1 -3.416 -32.106 50.242 +76R O2A O2A O O 0 -4.999 -32.651 48.805 +76R HBD1 HBD1 H H 0 -0.283 -30.127 52.200 +76R HBD2 HBD2 H H 0 -0.264 -29.102 50.989 +76R HAD1 HAD1 H H 0 -0.361 -28.099 53.635 +76R HAD2 HAD2 H H 0 -1.687 -28.613 52.983 +76R HMD3 HMD3 H H 0 0.809 -26.119 53.994 +76R HMD1 HMD1 H H 0 1.150 -24.722 53.359 +76R HMD2 HMD2 H H 0 1.722 -26.042 52.703 +76R HHA HHA H H 0 -2.979 -28.292 51.059 +76R HHD HHD H H 0 0.446 -23.254 51.791 +76R HBB2 HBB2 H H 0 -6.282 -18.239 47.508 +76R HBB1 HBB1 H H 0 -6.162 -19.331 48.655 +76R HAB2 HAB2 H H 0 -6.311 -20.176 45.955 +76R HAB1 HAB1 H H 0 -4.935 -19.680 46.510 +76R HMB1 HMB1 H H 0 -7.742 -23.587 46.144 +76R HMB2 HMB2 H H 0 -7.481 -22.144 45.579 +76R HMB3 HMB3 H H 0 -8.277 -22.327 46.936 +76R HHB HHB H H 0 -6.865 -25.147 47.509 +76R HAC1 HAC1 H H 0 1.242 -19.893 50.556 +76R HAC2 HAC2 H H 0 1.536 -21.316 51.146 +76R HBC1 HBC1 H H 0 0.542 -20.815 53.147 +76R HBC2 HBC2 H H 0 -0.155 -19.518 52.551 +76R HMC3 HMC3 H H 0 -0.639 -18.495 49.968 +76R HMC1 HMC1 H H 0 -1.986 -18.586 49.160 +76R HMC2 HMC2 H H 0 -0.617 -18.941 48.449 +76R HHC HHC H H 0 -3.418 -20.116 48.207 +76R HMA1 HMA1 H H 0 -6.996 -28.805 47.771 +76R HMA2 HMA2 H H 0 -7.292 -27.389 47.152 +76R HMA3 HMA3 H H 0 -7.917 -27.781 48.552 +76R HAA2 HAA2 H H 0 -4.862 -29.610 50.753 +76R HAA1 HAA1 H H 0 -6.099 -29.764 49.798 +76R HBA2 HBA2 H H 0 -4.734 -30.336 48.004 +76R HBA1 HBA1 H H 0 -3.428 -29.995 48.840 loop_ _chem_comp_acedrg.comp_id @@ -198,10 +197,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -76R NB MN SING n 1.97 0.04 1.97 0.04 -76R NA MN SING n 1.97 0.04 1.97 0.04 -76R MN NC SING n 1.97 0.04 1.97 0.04 -76R MN ND SING n 1.97 0.04 1.97 0.04 +76R NB MN SINGLE n 1.86 0.05 1.86 0.05 +76R NA MN SINGLE n 1.86 0.05 1.86 0.05 +76R MN NC SINGLE n 1.86 0.05 1.86 0.05 +76R MN ND SINGLE n 1.86 0.05 1.86 0.05 76R C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 76R C3B C2B DOUBLE y 1.361 0.0149 1.361 0.0149 76R C2B C1B SINGLE y 1.361 0.0165 1.361 0.0165 @@ -294,160 +293,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -76R O1D CGD CBD 117.968 3.00 -76R O1D CGD O2D 124.063 1.82 -76R CBD CGD O2D 117.968 3.00 -76R CGD CBD CAD 114.716 3.00 -76R CGD CBD HBD1 108.586 1.50 -76R CGD CBD HBD2 108.586 1.50 -76R CAD CBD HBD1 108.790 1.50 -76R CAD CBD HBD2 108.790 1.50 -76R HBD1 CBD HBD2 107.505 1.50 -76R CBD CAD C3D 113.932 3.00 -76R CBD CAD HAD1 108.631 1.50 -76R CBD CAD HAD2 108.631 1.50 -76R C3D CAD HAD1 109.001 1.50 -76R C3D CAD HAD2 109.001 1.50 -76R HAD1 CAD HAD2 107.419 2.31 -76R C4D C3D C2D 108.632 3.00 -76R C4D C3D CAD 125.377 3.00 -76R C2D C3D CAD 125.990 1.50 -76R C1D C2D C3D 108.632 3.00 -76R C1D C2D CMD 126.624 1.50 -76R C3D C2D CMD 124.744 3.00 -76R C2D CMD HMD3 109.572 1.50 -76R C2D CMD HMD1 109.572 1.50 -76R C2D CMD HMD2 109.572 1.50 -76R HMD3 CMD HMD1 109.322 1.87 -76R HMD3 CMD HMD2 109.322 1.87 -76R HMD1 CMD HMD2 109.322 1.87 -76R ND C4D CHA 122.751 3.00 -76R ND C4D C3D 108.743 1.50 -76R CHA C4D C3D 128.506 3.00 -76R C1A CHA C4D 124.237 3.00 -76R C1A CHA HHA 117.882 3.00 -76R C4D CHA HHA 117.882 3.00 -76R C4D ND C1D 105.249 3.00 -76R ND C1D CHD 122.751 3.00 -76R ND C1D C2D 108.743 1.50 -76R CHD C1D C2D 128.506 3.00 -76R C4C CHD C1D 124.237 3.00 -76R C4C CHD HHD 117.882 3.00 -76R C1D CHD HHD 117.882 3.00 -76R C1B NB C4B 105.249 3.00 -76R C3B C4B NB 108.743 1.50 -76R C3B C4B CHC 128.506 3.00 -76R NB C4B CHC 122.751 3.00 -76R C2B C3B CAB 125.990 1.50 -76R C2B C3B C4B 108.632 3.00 -76R CAB C3B C4B 125.377 3.00 -76R O2B CGB CBB 117.968 3.00 -76R O2B CGB O1B 124.063 1.82 -76R CBB CGB O1B 117.968 3.00 -76R CAB CBB CGB 114.716 3.00 -76R CAB CBB HBB2 108.790 1.50 -76R CAB CBB HBB1 108.790 1.50 -76R CGB CBB HBB2 108.586 1.50 -76R CGB CBB HBB1 108.586 1.50 -76R HBB2 CBB HBB1 107.505 1.50 -76R C3B CAB CBB 113.932 3.00 -76R C3B CAB HAB2 109.001 1.50 -76R C3B CAB HAB1 109.001 1.50 -76R CBB CAB HAB2 108.631 1.50 -76R CBB CAB HAB1 108.631 1.50 -76R HAB2 CAB HAB1 107.419 2.31 -76R CMB C2B C3B 124.744 3.00 -76R CMB C2B C1B 126.624 1.50 -76R C3B C2B C1B 108.632 3.00 -76R C2B CMB HMB1 109.572 1.50 -76R C2B CMB HMB2 109.572 1.50 -76R C2B CMB HMB3 109.572 1.50 -76R HMB1 CMB HMB2 109.322 1.87 -76R HMB1 CMB HMB3 109.322 1.87 -76R HMB2 CMB HMB3 109.322 1.87 -76R C2B C1B CHB 128.506 3.00 -76R C2B C1B NB 108.743 1.50 -76R CHB C1B NB 122.751 3.00 -76R C1B CHB C4A 124.237 3.00 -76R C1B CHB HHB 117.882 3.00 -76R C4A CHB HHB 117.882 3.00 -76R C1C NC C4C 105.249 3.00 -76R NC C4C C3C 108.743 1.50 -76R NC C4C CHD 122.751 3.00 -76R C3C C4C CHD 128.506 3.00 -76R C2C C3C C4C 108.632 3.00 -76R C2C C3C CAC 125.990 1.50 -76R C4C C3C CAC 125.377 3.00 -76R C3C CAC CBC 113.932 3.00 -76R C3C CAC HAC1 109.001 1.50 -76R C3C CAC HAC2 109.001 1.50 -76R CBC CAC HAC1 108.631 1.50 -76R CBC CAC HAC2 108.631 1.50 -76R HAC1 CAC HAC2 107.419 2.31 -76R CAC CBC CGC 114.716 3.00 -76R CAC CBC HBC1 108.790 1.50 -76R CAC CBC HBC2 108.790 1.50 -76R CGC CBC HBC1 108.586 1.50 -76R CGC CBC HBC2 108.586 1.50 -76R HBC1 CBC HBC2 107.505 1.50 -76R CBC CGC O2C 117.968 3.00 -76R CBC CGC O1C 117.968 3.00 -76R O2C CGC O1C 124.063 1.82 -76R CMC C2C C1C 126.624 1.50 -76R CMC C2C C3C 124.744 3.00 -76R C1C C2C C3C 108.632 3.00 -76R C2C CMC HMC3 109.572 1.50 -76R C2C CMC HMC1 109.572 1.50 -76R C2C CMC HMC2 109.572 1.50 -76R HMC3 CMC HMC1 109.322 1.87 -76R HMC3 CMC HMC2 109.322 1.87 -76R HMC1 CMC HMC2 109.322 1.87 -76R CHC C1C C2C 128.506 3.00 -76R CHC C1C NC 122.751 3.00 -76R C2C C1C NC 108.743 1.50 -76R C4B CHC C1C 124.237 3.00 -76R C4B CHC HHC 117.882 3.00 -76R C1C CHC HHC 117.882 3.00 -76R C4A NA C1A 105.249 3.00 -76R NA C1A C2A 108.743 1.50 -76R NA C1A CHA 122.751 3.00 -76R C2A C1A CHA 128.506 3.00 -76R CHB C4A C3A 128.506 3.00 -76R CHB C4A NA 122.751 3.00 -76R C3A C4A NA 108.743 1.50 -76R CMA C3A C4A 126.624 1.50 -76R CMA C3A C2A 124.744 3.00 -76R C4A C3A C2A 108.632 3.00 -76R C3A CMA HMA1 109.572 1.50 -76R C3A CMA HMA2 109.572 1.50 -76R C3A CMA HMA3 109.572 1.50 -76R HMA1 CMA HMA2 109.322 1.87 -76R HMA1 CMA HMA3 109.322 1.87 -76R HMA2 CMA HMA3 109.322 1.87 -76R C3A C2A CAA 125.990 1.50 -76R C3A C2A C1A 108.632 3.00 -76R CAA C2A C1A 125.377 3.00 -76R CBA CAA C2A 113.932 3.00 -76R CBA CAA HAA2 108.631 1.50 -76R CBA CAA HAA1 108.631 1.50 -76R C2A CAA HAA2 109.001 1.50 -76R C2A CAA HAA1 109.001 1.50 -76R HAA2 CAA HAA1 107.419 2.31 -76R CGA CBA CAA 114.716 3.00 -76R CGA CBA HBA2 108.586 1.50 -76R CGA CBA HBA1 108.586 1.50 -76R CAA CBA HBA2 108.790 1.50 -76R CAA CBA HBA1 108.790 1.50 -76R HBA2 CBA HBA1 107.505 1.50 -76R O2A CGA CBA 117.968 3.00 -76R O2A CGA O1A 124.063 1.82 -76R CBA CGA O1A 117.968 3.00 -76R NB MN NA 90.0 5.0 -76R NB MN ND 180.0 5.0 -76R NB MN NC 90.0 5.0 -76R NA MN ND 90.0 5.0 -76R NA MN NC 180.0 5.0 -76R ND MN NC 90.0 5.0 +76R MN NB C1B 127.3755 5.0 +76R MN NB C4B 127.3755 5.0 +76R MN NA C4A 127.3755 5.0 +76R MN NA C1A 127.3755 5.0 +76R MN NC C1C 127.3755 5.0 +76R MN NC C4C 127.3755 5.0 +76R MN ND C4D 127.3755 5.0 +76R MN ND C1D 127.3755 5.0 +76R O1D CGD CBD 117.968 3.00 +76R O1D CGD O2D 124.063 1.82 +76R CBD CGD O2D 117.968 3.00 +76R CGD CBD CAD 114.716 3.00 +76R CGD CBD HBD1 108.586 1.50 +76R CGD CBD HBD2 108.586 1.50 +76R CAD CBD HBD1 108.790 1.50 +76R CAD CBD HBD2 108.790 1.50 +76R HBD1 CBD HBD2 107.505 1.50 +76R CBD CAD C3D 113.932 3.00 +76R CBD CAD HAD1 108.631 1.50 +76R CBD CAD HAD2 108.631 1.50 +76R C3D CAD HAD1 109.001 1.50 +76R C3D CAD HAD2 109.001 1.50 +76R HAD1 CAD HAD2 107.419 2.31 +76R C4D C3D C2D 108.632 3.00 +76R C4D C3D CAD 125.377 3.00 +76R C2D C3D CAD 125.990 1.50 +76R C1D C2D C3D 108.632 3.00 +76R C1D C2D CMD 126.624 1.50 +76R C3D C2D CMD 124.744 3.00 +76R C2D CMD HMD3 109.572 1.50 +76R C2D CMD HMD1 109.572 1.50 +76R C2D CMD HMD2 109.572 1.50 +76R HMD3 CMD HMD1 109.322 1.87 +76R HMD3 CMD HMD2 109.322 1.87 +76R HMD1 CMD HMD2 109.322 1.87 +76R ND C4D CHA 122.751 3.00 +76R ND C4D C3D 108.743 1.50 +76R CHA C4D C3D 128.506 3.00 +76R C1A CHA C4D 124.237 3.00 +76R C1A CHA HHA 117.882 3.00 +76R C4D CHA HHA 117.882 3.00 +76R C4D ND C1D 105.249 3.00 +76R ND C1D CHD 122.751 3.00 +76R ND C1D C2D 108.743 1.50 +76R CHD C1D C2D 128.506 3.00 +76R C4C CHD C1D 124.237 3.00 +76R C4C CHD HHD 117.882 3.00 +76R C1D CHD HHD 117.882 3.00 +76R C1B NB C4B 105.249 3.00 +76R C3B C4B NB 108.743 1.50 +76R C3B C4B CHC 128.506 3.00 +76R NB C4B CHC 122.751 3.00 +76R C2B C3B CAB 125.990 1.50 +76R C2B C3B C4B 108.632 3.00 +76R CAB C3B C4B 125.377 3.00 +76R O2B CGB CBB 117.968 3.00 +76R O2B CGB O1B 124.063 1.82 +76R CBB CGB O1B 117.968 3.00 +76R CAB CBB CGB 114.716 3.00 +76R CAB CBB HBB2 108.790 1.50 +76R CAB CBB HBB1 108.790 1.50 +76R CGB CBB HBB2 108.586 1.50 +76R CGB CBB HBB1 108.586 1.50 +76R HBB2 CBB HBB1 107.505 1.50 +76R C3B CAB CBB 113.932 3.00 +76R C3B CAB HAB2 109.001 1.50 +76R C3B CAB HAB1 109.001 1.50 +76R CBB CAB HAB2 108.631 1.50 +76R CBB CAB HAB1 108.631 1.50 +76R HAB2 CAB HAB1 107.419 2.31 +76R CMB C2B C3B 124.744 3.00 +76R CMB C2B C1B 126.624 1.50 +76R C3B C2B C1B 108.632 3.00 +76R C2B CMB HMB1 109.572 1.50 +76R C2B CMB HMB2 109.572 1.50 +76R C2B CMB HMB3 109.572 1.50 +76R HMB1 CMB HMB2 109.322 1.87 +76R HMB1 CMB HMB3 109.322 1.87 +76R HMB2 CMB HMB3 109.322 1.87 +76R C2B C1B CHB 128.506 3.00 +76R C2B C1B NB 108.743 1.50 +76R CHB C1B NB 122.751 3.00 +76R C1B CHB C4A 124.237 3.00 +76R C1B CHB HHB 117.882 3.00 +76R C4A CHB HHB 117.882 3.00 +76R C1C NC C4C 105.249 3.00 +76R NC C4C C3C 108.743 1.50 +76R NC C4C CHD 122.751 3.00 +76R C3C C4C CHD 128.506 3.00 +76R C2C C3C C4C 108.632 3.00 +76R C2C C3C CAC 125.990 1.50 +76R C4C C3C CAC 125.377 3.00 +76R C3C CAC CBC 113.932 3.00 +76R C3C CAC HAC1 109.001 1.50 +76R C3C CAC HAC2 109.001 1.50 +76R CBC CAC HAC1 108.631 1.50 +76R CBC CAC HAC2 108.631 1.50 +76R HAC1 CAC HAC2 107.419 2.31 +76R CAC CBC CGC 114.716 3.00 +76R CAC CBC HBC1 108.790 1.50 +76R CAC CBC HBC2 108.790 1.50 +76R CGC CBC HBC1 108.586 1.50 +76R CGC CBC HBC2 108.586 1.50 +76R HBC1 CBC HBC2 107.505 1.50 +76R CBC CGC O2C 117.968 3.00 +76R CBC CGC O1C 117.968 3.00 +76R O2C CGC O1C 124.063 1.82 +76R CMC C2C C1C 126.624 1.50 +76R CMC C2C C3C 124.744 3.00 +76R C1C C2C C3C 108.632 3.00 +76R C2C CMC HMC3 109.572 1.50 +76R C2C CMC HMC1 109.572 1.50 +76R C2C CMC HMC2 109.572 1.50 +76R HMC3 CMC HMC1 109.322 1.87 +76R HMC3 CMC HMC2 109.322 1.87 +76R HMC1 CMC HMC2 109.322 1.87 +76R CHC C1C C2C 128.506 3.00 +76R CHC C1C NC 122.751 3.00 +76R C2C C1C NC 108.743 1.50 +76R C4B CHC C1C 124.237 3.00 +76R C4B CHC HHC 117.882 3.00 +76R C1C CHC HHC 117.882 3.00 +76R C4A NA C1A 105.249 3.00 +76R NA C1A C2A 108.743 1.50 +76R NA C1A CHA 122.751 3.00 +76R C2A C1A CHA 128.506 3.00 +76R CHB C4A C3A 128.506 3.00 +76R CHB C4A NA 122.751 3.00 +76R C3A C4A NA 108.743 1.50 +76R CMA C3A C4A 126.624 1.50 +76R CMA C3A C2A 124.744 3.00 +76R C4A C3A C2A 108.632 3.00 +76R C3A CMA HMA1 109.572 1.50 +76R C3A CMA HMA2 109.572 1.50 +76R C3A CMA HMA3 109.572 1.50 +76R HMA1 CMA HMA2 109.322 1.87 +76R HMA1 CMA HMA3 109.322 1.87 +76R HMA2 CMA HMA3 109.322 1.87 +76R C3A C2A CAA 125.990 1.50 +76R C3A C2A C1A 108.632 3.00 +76R CAA C2A C1A 125.377 3.00 +76R CBA CAA C2A 113.932 3.00 +76R CBA CAA HAA2 108.631 1.50 +76R CBA CAA HAA1 108.631 1.50 +76R C2A CAA HAA2 109.001 1.50 +76R C2A CAA HAA1 109.001 1.50 +76R HAA2 CAA HAA1 107.419 2.31 +76R CGA CBA CAA 114.716 3.00 +76R CGA CBA HBA2 108.586 1.50 +76R CGA CBA HBA1 108.586 1.50 +76R CAA CBA HBA2 108.790 1.50 +76R CAA CBA HBA1 108.790 1.50 +76R HBA2 CBA HBA1 107.505 1.50 +76R O2A CGA CBA 117.968 3.00 +76R O2A CGA O1A 124.063 1.82 +76R CBA CGA O1A 117.968 3.00 +76R NB MN NA 86.94 6.01 +76R NB MN ND 151.07 13.81 +76R NB MN NC 86.94 6.01 +76R NA MN ND 86.94 6.01 +76R NA MN NC 151.07 13.81 +76R ND MN NC 86.94 6.01 loop_ _chem_comp_tor.comp_id @@ -459,76 +466,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -76R const_49 C2D C1D ND C4D 0.000 0.0 1 -76R sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 -76R sp2_sp2_92 ND C1D CHD HHD 180.000 5.0 2 -76R sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -76R sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -76R const_63 C3B C4B NB C1B 0.000 0.0 1 -76R const_15 C2B C1B NB C4B 0.000 0.0 1 -76R const_25 C2B C3B C4B NB 0.000 0.0 1 -76R const_28 CAB C3B C4B CHC 0.000 0.0 1 -76R sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 -76R sp2_sp2_68 NB C4B CHC HHC 180.000 5.0 2 -76R sp2_sp3_8 C2B C3B CAB CBB -90.000 20.0 6 -76R const_21 C1B C2B C3B C4B 0.000 0.0 1 -76R const_24 CMB C2B C3B CAB 0.000 0.0 1 -76R sp2_sp3_20 O2B CGB CBB CAB 120.000 20.0 6 -76R sp3_sp3_1 C3B CAB CBB CGB 180.000 10.0 3 -76R sp2_sp3_50 O1D CGD CBD CAD 120.000 20.0 6 -76R sp2_sp3_1 C3B C2B CMB HMB1 150.000 20.0 6 -76R const_17 NB C1B C2B C3B 0.000 0.0 1 -76R const_20 CHB C1B C2B CMB 0.000 0.0 1 -76R sp2_sp2_55 C2B C1B CHB C4A 180.000 5.0 2 -76R sp2_sp2_58 NB C1B CHB HHB 180.000 5.0 2 -76R sp2_sp2_59 C3A C4A CHB C1B 180.000 5.0 2 -76R sp2_sp2_62 NA C4A CHB HHB 180.000 5.0 2 -76R const_75 C3C C4C NC C1C 0.000 0.0 1 -76R const_29 C2C C1C NC C4C 0.000 0.0 1 -76R const_39 C2C C3C C4C NC 0.000 0.0 1 -76R const_42 CAC C3C C4C CHD 0.000 0.0 1 -76R sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 -76R const_35 C1C C2C C3C C4C 0.000 0.0 1 -76R const_38 CMC C2C C3C CAC 0.000 0.0 1 -76R sp3_sp3_19 C3C CAC CBC CGC 180.000 10.0 3 -76R sp2_sp3_56 O2C CGC CBC CAC 120.000 20.0 6 -76R sp2_sp3_25 C1C C2C CMC HMC3 150.000 20.0 6 -76R const_31 NC C1C C2C C3C 0.000 0.0 1 -76R const_34 CHC C1C C2C CMC 0.000 0.0 1 -76R sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 -76R sp2_sp2_72 NC C1C CHC HHC 180.000 5.0 2 -76R const_73 C2A C1A NA C4A 0.000 0.0 1 -76R const_sp2_sp2_1 C3A C4A NA C1A 0.000 0.0 1 -76R const_11 NA C1A C2A C3A 0.000 0.0 1 -76R const_14 CHA C1A C2A CAA 0.000 0.0 1 -76R const_sp2_sp2_3 C2A C3A C4A NA 0.000 0.0 1 -76R const_sp2_sp2_6 CMA C3A C4A CHB 0.000 0.0 1 -76R sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 -76R sp2_sp3_13 C4A C3A CMA HMA1 150.000 20.0 6 -76R const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -76R const_10 CAA C2A C3A CMA 0.000 0.0 1 -76R sp2_sp3_38 C3A C2A CAA CBA -90.000 20.0 6 -76R sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -76R sp2_sp3_32 O2A CGA CBA CAA 120.000 20.0 6 -76R sp2_sp3_62 C4D C3D CAD CBD -90.000 20.0 6 -76R const_93 C1D C2D C3D C4D 0.000 0.0 1 -76R const_96 CMD C2D C3D CAD 0.000 0.0 1 -76R const_43 C2D C3D C4D ND 0.000 0.0 1 -76R const_46 CAD C3D C4D CHA 0.000 0.0 1 -76R const_51 ND C1D C2D C3D 0.000 0.0 1 -76R const_54 CHD C1D C2D CMD 0.000 0.0 1 -76R sp2_sp3_67 C1D C2D CMD HMD3 150.000 20.0 6 -76R const_47 C3D C4D ND C1D 0.000 0.0 1 -76R sp2_sp2_85 C3D C4D CHA C1A 180.000 5.0 2 -76R sp2_sp2_88 ND C4D CHA HHA 180.000 5.0 2 -76R sp2_sp2_77 C2A C1A CHA C4D 180.000 5.0 2 -76R sp2_sp2_80 NA C1A CHA HHA 180.000 5.0 2 +76R const_0 CHD C1D ND C4D 180.000 0.0 1 +76R sp2_sp2_1 ND C1D CHD C4C 0.000 5.0 2 +76R sp2_sp2_2 NC C4C CHD C1D 0.000 5.0 2 +76R const_1 CHC C4B NB C1B 180.000 0.0 1 +76R const_2 CHB C1B NB C4B 180.000 0.0 1 +76R const_3 CAB C3B C4B CHC 0.000 0.0 1 +76R sp2_sp2_3 C3B C4B CHC C1C 180.000 5.0 2 +76R sp2_sp3_1 C2B C3B CAB CBB -90.000 20.0 6 +76R const_4 CMB C2B C3B CAB 0.000 0.0 1 +76R sp2_sp3_2 O2B CGB CBB CAB 120.000 20.0 6 +76R sp3_sp3_1 C3B CAB CBB CGB 180.000 10.0 3 +76R sp2_sp3_3 O1D CGD CBD CAD 120.000 20.0 6 +76R sp2_sp3_4 C3B C2B CMB HMB1 150.000 20.0 6 +76R const_5 CHB C1B C2B CMB 0.000 0.0 1 +76R sp2_sp2_4 C2B C1B CHB C4A 180.000 5.0 2 +76R sp2_sp2_5 C3A C4A CHB C1B 180.000 5.0 2 +76R const_6 CHD C4C NC C1C 180.000 0.0 1 +76R const_7 CHC C1C NC C4C 180.000 0.0 1 +76R const_8 CAC C3C C4C CHD 0.000 0.0 1 +76R sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +76R const_9 CMC C2C C3C CAC 0.000 0.0 1 +76R sp3_sp3_2 C3C CAC CBC CGC 180.000 10.0 3 +76R sp2_sp3_6 O2C CGC CBC CAC 120.000 20.0 6 +76R sp2_sp3_7 C1C C2C CMC HMC3 150.000 20.0 6 +76R const_10 CHC C1C C2C CMC 0.000 0.0 1 +76R sp2_sp2_6 C2C C1C CHC C4B 180.000 5.0 2 +76R const_11 CHA C1A NA C4A 180.000 0.0 1 +76R const_12 CHB C4A NA C1A 180.000 0.0 1 +76R const_13 CHA C1A C2A CAA 0.000 0.0 1 +76R const_14 CMA C3A C4A CHB 0.000 0.0 1 +76R sp3_sp3_3 C3D CAD CBD CGD 180.000 10.0 3 +76R sp2_sp3_8 C4A C3A CMA HMA1 150.000 20.0 6 +76R const_15 CAA C2A C3A CMA 0.000 0.0 1 +76R sp2_sp3_9 C3A C2A CAA CBA -90.000 20.0 6 +76R sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 +76R sp2_sp3_10 O2A CGA CBA CAA 120.000 20.0 6 +76R sp2_sp3_11 C4D C3D CAD CBD -90.000 20.0 6 +76R const_16 CMD C2D C3D CAD 0.000 0.0 1 +76R const_17 CAD C3D C4D CHA 0.000 0.0 1 +76R const_18 CHD C1D C2D CMD 0.000 0.0 1 +76R sp2_sp3_12 C1D C2D CMD HMD3 150.000 20.0 6 +76R const_19 CHA C4D ND C1D 180.000 0.0 1 +76R sp2_sp2_7 ND C4D CHA C1A 0.000 5.0 2 +76R sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +76R plan-13 MN 0.060 +76R plan-13 NB 0.060 +76R plan-13 C1B 0.060 +76R plan-13 C4B 0.060 +76R plan-14 MN 0.060 +76R plan-14 NA 0.060 +76R plan-14 C4A 0.060 +76R plan-14 C1A 0.060 +76R plan-15 MN 0.060 +76R plan-15 NC 0.060 +76R plan-15 C1C 0.060 +76R plan-15 C4C 0.060 +76R plan-16 MN 0.060 +76R plan-16 ND 0.060 +76R plan-16 C4D 0.060 +76R plan-16 C1D 0.060 76R plan-1 C1D 0.020 76R plan-1 C2D 0.020 76R plan-1 C3D 0.020 @@ -629,14 +632,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -76R acedrg 290 "dictionary generator" -76R acedrg_database 12 "data source" -76R rdkit 2019.09.1 "Chemoinformatics tool" -76R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -76R servalcat 0.4.62 'optimization tool' +76R acedrg 311 'dictionary generator' +76R 'acedrg_database' 12 'data source' +76R rdkit 2019.09.1 'Chemoinformatics tool' +76R servalcat 0.4.93 'optimization tool' +76R metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7BU.cif b/7/7BU.cif index 2b0c93cc6c..74d81b9e23 100644 --- a/7/7BU.cif +++ b/7/7BU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 7BU 7BU "[5,10,15,20-tetrakis(trifluoromethyl)porphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]zinc" NON-POLYMER 48 40 . data_comp_7BU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7BU ZN ZN ZN ZN 2.00 -3.021 -9.242 -19.121 -7BU NA1 NA1 N NRD5 -1 -1.031 -8.933 -18.822 -7BU NB2 NB2 N NRD5 0 -2.903 -8.268 -20.905 -7BU ND4 ND4 N NRD5 0 -3.133 -10.239 -17.350 -7BU CHA CHA C C 0 -0.702 -10.785 -17.178 -7BU CHB CHB C C 0 -0.827 -6.986 -20.373 -7BU CHC CHC C C 0 -4.942 -9.292 -21.922 -7BU CHD CHD C C 0 -5.597 -9.969 -17.047 -7BU C1A C1A C CR5 0 -0.245 -9.642 -17.986 -7BU C1B C1B C CR5 0 -1.940 -7.389 -21.248 -7BU C1C C1C C CR5 0 -5.618 -9.555 -20.641 -7BU C1D C1D C CR5 0 -4.264 -10.446 -16.646 -7BU C1FA C1FA C CT 0 0.237 -11.939 -16.876 -7BU C1FB C1FB C CT 0 -0.259 -5.580 -20.444 -7BU C1FC C1FC C CT 0 -5.427 -9.950 -23.201 -7BU C1FD C1FD C CT 0 -6.618 -9.561 -16.000 -7BU C2A C2A C CR15 0 1.014 -9.089 -18.035 -7BU C2B C2B C CR15 0 -2.199 -6.973 -22.534 -7BU C2C C2C C CR15 0 -6.956 -9.795 -20.423 -7BU C2D C2D C CR15 0 -3.927 -11.174 -15.528 -7BU C3A C3A C CR15 0 0.982 -8.059 -18.912 -7BU C3B C3B C CR15 0 -3.326 -7.595 -22.953 -7BU C3C C3C C CR15 0 -7.133 -9.988 -19.096 -7BU C3D C3D C CR15 0 -2.591 -11.390 -15.560 -7BU C4A C4A C CR5 0 -0.302 -7.957 -19.398 -7BU C4B C4B C CR5 0 -3.761 -8.413 -21.935 -7BU C4C C4C C CR5 0 -5.909 -9.851 -18.481 -7BU C4D C4D C CR5 0 -2.096 -10.811 -16.706 -7BU NC3 NC3 N NRD5 -1 -5.001 -9.591 -19.443 -7BU F21A F21A F F 0 0.893 -11.782 -15.740 -7BU F21B F21B F F 0 -1.125 -4.658 -20.828 -7BU F21C F21C F F 0 -4.470 -10.217 -24.073 -7BU F21D F21D F F 0 -7.427 -8.586 -16.378 -7BU F22A F22A F F 0 1.166 -12.146 -17.794 -7BU F22B F22B F F 0 0.758 -5.480 -21.282 -7BU F22C F22C F F 0 -6.014 -11.123 -23.026 -7BU F22D F22D F F 0 -6.097 -9.104 -14.874 -7BU F23A F23A F F 0 -0.360 -13.115 -16.778 -7BU F23B F23B F F 0 0.189 -5.115 -19.290 -7BU F23C F23C F F 0 -6.305 -9.212 -23.856 -7BU F23D F23D F F 0 -7.410 -10.557 -15.643 -7BU H2A1 H2A1 H H 0 1.774 -9.378 -17.559 -7BU H2B1 H2B1 H H 0 -1.697 -6.354 -23.037 -7BU H2C1 H2C1 H H 0 -7.634 -9.836 -21.077 -7BU H2D1 H2D1 H H 0 -4.511 -11.464 -14.848 -7BU H3A1 H3A1 H H 0 1.713 -7.506 -19.133 -7BU H3B1 H3B1 H H 0 -3.725 -7.490 -23.801 -7BU H3C1 H3C1 H H 0 -7.957 -10.169 -18.675 -7BU H3D1 H3D1 H H 0 -2.098 -11.866 -14.912 +7BU ZN ZN ZN ZN 2.00 -3.056 -9.008 -18.997 +7BU NA1 NA1 N NRD5 -1 -0.999 -8.916 -18.798 +7BU NB2 NB2 N NRD5 1 -2.861 -8.288 -20.929 +7BU ND4 ND4 N NRD5 1 -3.146 -10.184 -17.295 +7BU CHA CHA C C 0 -0.682 -10.646 -16.986 +7BU CHB CHB C C 0 -0.676 -7.097 -20.515 +7BU CHC CHC C C 0 -5.001 -9.193 -21.921 +7BU CHD CHD C C 0 -5.650 -10.037 -17.029 +7BU C1A C1A C CR5 0 -0.217 -9.599 -17.921 +7BU C1B C1B C CR5 0 -1.848 -7.477 -21.333 +7BU C1C C1C C CR5 0 -5.638 -9.520 -20.625 +7BU C1D C1D C CR5 0 -4.286 -10.395 -16.587 +7BU C1FA C1FA C CT 0 0.339 -11.564 -16.325 +7BU C1FB C1FB C CT 0 0.142 -5.862 -20.870 +7BU C1FC C1FC C CT 0 -5.706 -9.571 -23.220 +7BU C1FD C1FD C CT 0 -6.792 -10.001 -16.022 +7BU C2A C2A C CR15 0 1.051 -9.060 -17.984 +7BU C2B C2B C CR15 0 -2.141 -7.041 -22.605 +7BU C2C C2C C CR15 0 -6.950 -9.892 -20.419 +7BU C2D C2D C CR15 0 -3.949 -11.080 -15.441 +7BU C3A C3A C CR15 0 1.053 -8.104 -18.927 +7BU C3B C3B C CR15 0 -3.293 -7.615 -22.989 +7BU C3C C3C C CR15 0 -7.122 -10.114 -19.106 +7BU C3D C3D C CR15 0 -2.616 -11.240 -15.428 +7BU C4A C4A C CR5 0 -0.215 -8.024 -19.459 +7BU C4B C4B C CR5 0 -3.764 -8.379 -21.943 +7BU C4C C4C C CR5 0 -5.928 -9.866 -18.470 +7BU C4D C4D C CR5 0 -2.108 -10.718 -16.598 +7BU NC3 NC3 N NRD5 -1 -5.009 -9.547 -19.419 +7BU F21A F21A F F 0 0.867 -11.044 -15.232 +7BU F21B F21B F F 0 -0.559 -4.851 -21.353 +7BU F21C F21C F F 0 -4.936 -9.701 -24.285 +7BU F21D F21D F F 0 -7.793 -9.198 -16.342 +7BU F22A F22A F F 0 1.363 -11.892 -17.094 +7BU F22B F22B F F 0 1.079 -6.107 -21.768 +7BU F22C F22C F F 0 -6.295 -10.754 -23.193 +7BU F22D F22D F F 0 -6.456 -9.551 -14.826 +7BU F23A F23A F F 0 -0.113 -12.756 -15.975 +7BU F23B F23B F F 0 0.761 -5.289 -19.853 +7BU F23C F23C F F 0 -6.650 -8.712 -23.560 +7BU F23D F23D F F 0 -7.336 -11.187 -15.818 +7BU H2A1 H2A1 H H 0 1.801 -9.322 -17.478 +7BU H2B1 H2B1 H H 0 -1.616 -6.470 -23.141 +7BU H2C1 H2C1 H H 0 -7.626 -9.963 -21.072 +7BU H2D1 H2D1 H H 0 -4.536 -11.366 -14.761 +7BU H3A1 H3A1 H H 0 1.807 -7.602 -19.187 +7BU H3B1 H3B1 H H 0 -3.713 -7.478 -23.821 +7BU H3C1 H3C1 H H 0 -7.935 -10.369 -18.702 +7BU H3D1 H3D1 H H 0 -2.130 -11.667 -14.742 loop_ _chem_comp_acedrg.comp_id @@ -134,10 +133,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7BU NB2 ZN SING n 2.08 0.05 2.08 0.05 -7BU NC3 ZN SING n 2.08 0.05 2.08 0.05 -7BU ZN NA1 SING n 2.08 0.05 2.08 0.05 -7BU ZN ND4 SING n 2.08 0.05 2.08 0.05 +7BU NB2 ZN SINGLE n 2.08 0.05 2.08 0.05 +7BU NC3 ZN SINGLE n 2.08 0.05 2.08 0.05 +7BU ZN NA1 SINGLE n 2.08 0.05 2.08 0.05 +7BU ZN ND4 SINGLE n 2.08 0.05 2.08 0.05 7BU C1FC F21C SINGLE n 1.323 0.0200 1.323 0.0200 7BU C1FC F23C SINGLE n 1.323 0.0200 1.323 0.0200 7BU C1FC F22C SINGLE n 1.323 0.0200 1.323 0.0200 @@ -198,100 +197,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7BU C4A NA1 C1A 105.501 3.00 -7BU C4B NB2 C1B 105.501 3.00 -7BU C1D ND4 C4D 105.501 3.00 -7BU C1A CHA C4D 122.808 3.00 -7BU C1A CHA C1FA 118.596 3.00 -7BU C4D CHA C1FA 118.596 3.00 -7BU C1B CHB C1FB 118.596 3.00 -7BU C1B CHB C4A 122.808 3.00 -7BU C1FB CHB C4A 118.596 3.00 -7BU C1FC CHC C4B 118.596 3.00 -7BU C1FC CHC C1C 118.596 3.00 -7BU C4B CHC C1C 122.808 3.00 -7BU C4C CHD C1D 122.808 3.00 -7BU C4C CHD C1FD 118.596 3.00 -7BU C1D CHD C1FD 118.596 3.00 -7BU NA1 C1A C2A 109.152 2.03 -7BU NA1 C1A CHA 125.787 1.50 -7BU C2A C1A CHA 125.061 3.00 -7BU C2B C1B NB2 109.152 2.03 -7BU C2B C1B CHB 125.061 3.00 -7BU NB2 C1B CHB 125.787 1.50 -7BU CHC C1C C2C 125.061 3.00 -7BU CHC C1C NC3 125.787 1.50 -7BU C2C C1C NC3 109.152 2.03 -7BU ND4 C1D CHD 125.787 1.50 -7BU ND4 C1D C2D 109.152 2.03 -7BU CHD C1D C2D 125.061 3.00 -7BU F22A C1FA CHA 113.198 3.00 -7BU F22A C1FA F23A 105.426 3.00 -7BU F22A C1FA F21A 105.426 3.00 -7BU CHA C1FA F23A 113.198 3.00 -7BU CHA C1FA F21A 113.198 3.00 -7BU F23A C1FA F21A 105.426 3.00 -7BU F22B C1FB F21B 105.426 3.00 -7BU F22B C1FB CHB 113.198 3.00 -7BU F22B C1FB F23B 105.426 3.00 -7BU F21B C1FB CHB 113.198 3.00 -7BU F21B C1FB F23B 105.426 3.00 -7BU CHB C1FB F23B 113.198 3.00 -7BU F21C C1FC F23C 105.426 3.00 -7BU F21C C1FC F22C 105.426 3.00 -7BU F21C C1FC CHC 113.198 3.00 -7BU F23C C1FC F22C 105.426 3.00 -7BU F23C C1FC CHC 113.198 3.00 -7BU F22C C1FC CHC 113.198 3.00 -7BU CHD C1FD F21D 113.198 3.00 -7BU CHD C1FD F23D 113.198 3.00 -7BU CHD C1FD F22D 113.198 3.00 -7BU F21D C1FD F23D 105.426 3.00 -7BU F21D C1FD F22D 105.426 3.00 -7BU F23D C1FD F22D 105.426 3.00 -7BU C3A C2A C1A 108.097 3.00 -7BU C3A C2A H2A1 125.355 1.50 -7BU C1A C2A H2A1 126.548 1.50 -7BU C3B C2B C1B 108.097 3.00 -7BU C3B C2B H2B1 125.355 1.50 -7BU C1B C2B H2B1 126.548 1.50 -7BU C1C C2C C3C 108.097 3.00 -7BU C1C C2C H2C1 126.548 1.50 -7BU C3C C2C H2C1 125.355 1.50 -7BU C1D C2D C3D 108.097 3.00 -7BU C1D C2D H2D1 126.548 1.50 -7BU C3D C2D H2D1 125.355 1.50 -7BU C4A C3A C2A 108.097 3.00 -7BU C4A C3A H3A1 126.548 1.50 -7BU C2A C3A H3A1 125.355 1.50 -7BU C2B C3B C4B 108.097 3.00 -7BU C2B C3B H3B1 125.355 1.50 -7BU C4B C3B H3B1 126.548 1.50 -7BU C2C C3C C4C 108.097 3.00 -7BU C2C C3C H3C1 125.355 1.50 -7BU C4C C3C H3C1 126.548 1.50 -7BU C4D C3D C2D 108.097 3.00 -7BU C4D C3D H3D1 126.548 1.50 -7BU C2D C3D H3D1 125.355 1.50 -7BU CHB C4A C3A 125.061 3.00 -7BU CHB C4A NA1 125.787 1.50 -7BU C3A C4A NA1 109.152 2.03 -7BU C3B C4B CHC 125.061 3.00 -7BU C3B C4B NB2 109.152 2.03 -7BU CHC C4B NB2 125.787 1.50 -7BU NC3 C4C C3C 109.152 2.03 -7BU NC3 C4C CHD 125.787 1.50 -7BU C3C C4C CHD 125.061 3.00 -7BU ND4 C4D CHA 125.787 1.50 -7BU ND4 C4D C3D 109.152 2.03 -7BU CHA C4D C3D 125.061 3.00 -7BU C1C NC3 C4C 105.501 3.00 -7BU NA1 ZN NB2 90.000 6.000 -7BU NA1 ZN NC3 180.000 6.000 -7BU NA1 ZN ND4 90.000 6.000 -7BU NB2 ZN NC3 90.000 6.000 -7BU NB2 ZN ND4 180.000 6.000 -7BU NC3 ZN ND4 90.000 6.000 +7BU ZN NB2 C4B 127.2495 5.0 +7BU ZN NB2 C1B 127.2495 5.0 +7BU ZN NC3 C1C 127.2495 5.0 +7BU ZN NC3 C4C 127.2495 5.0 +7BU ZN NA1 C4A 127.2495 5.0 +7BU ZN NA1 C1A 127.2495 5.0 +7BU ZN ND4 C1D 127.2495 5.0 +7BU ZN ND4 C4D 127.2495 5.0 +7BU C4A NA1 C1A 105.501 3.00 +7BU C4B NB2 C1B 105.501 3.00 +7BU C1D ND4 C4D 105.501 3.00 +7BU C1A CHA C4D 122.808 3.00 +7BU C1A CHA C1FA 118.596 3.00 +7BU C4D CHA C1FA 118.596 3.00 +7BU C1B CHB C1FB 118.596 3.00 +7BU C1B CHB C4A 122.808 3.00 +7BU C1FB CHB C4A 118.596 3.00 +7BU C1FC CHC C4B 118.596 3.00 +7BU C1FC CHC C1C 118.596 3.00 +7BU C4B CHC C1C 122.808 3.00 +7BU C4C CHD C1D 122.808 3.00 +7BU C4C CHD C1FD 118.596 3.00 +7BU C1D CHD C1FD 118.596 3.00 +7BU NA1 C1A C2A 109.152 2.03 +7BU NA1 C1A CHA 125.787 1.50 +7BU C2A C1A CHA 125.061 3.00 +7BU C2B C1B NB2 109.152 2.03 +7BU C2B C1B CHB 125.061 3.00 +7BU NB2 C1B CHB 125.787 1.50 +7BU CHC C1C C2C 125.061 3.00 +7BU CHC C1C NC3 125.787 1.50 +7BU C2C C1C NC3 109.152 2.03 +7BU ND4 C1D CHD 125.787 1.50 +7BU ND4 C1D C2D 109.152 2.03 +7BU CHD C1D C2D 125.061 3.00 +7BU F22A C1FA CHA 113.198 3.00 +7BU F22A C1FA F23A 105.426 3.00 +7BU F22A C1FA F21A 105.426 3.00 +7BU CHA C1FA F23A 113.198 3.00 +7BU CHA C1FA F21A 113.198 3.00 +7BU F23A C1FA F21A 105.426 3.00 +7BU F22B C1FB F21B 105.426 3.00 +7BU F22B C1FB CHB 113.198 3.00 +7BU F22B C1FB F23B 105.426 3.00 +7BU F21B C1FB CHB 113.198 3.00 +7BU F21B C1FB F23B 105.426 3.00 +7BU CHB C1FB F23B 113.198 3.00 +7BU F21C C1FC F23C 105.426 3.00 +7BU F21C C1FC F22C 105.426 3.00 +7BU F21C C1FC CHC 113.198 3.00 +7BU F23C C1FC F22C 105.426 3.00 +7BU F23C C1FC CHC 113.198 3.00 +7BU F22C C1FC CHC 113.198 3.00 +7BU CHD C1FD F21D 113.198 3.00 +7BU CHD C1FD F23D 113.198 3.00 +7BU CHD C1FD F22D 113.198 3.00 +7BU F21D C1FD F23D 105.426 3.00 +7BU F21D C1FD F22D 105.426 3.00 +7BU F23D C1FD F22D 105.426 3.00 +7BU C3A C2A C1A 108.097 3.00 +7BU C3A C2A H2A1 125.355 1.50 +7BU C1A C2A H2A1 126.548 1.50 +7BU C3B C2B C1B 108.097 3.00 +7BU C3B C2B H2B1 125.355 1.50 +7BU C1B C2B H2B1 126.548 1.50 +7BU C1C C2C C3C 108.097 3.00 +7BU C1C C2C H2C1 126.548 1.50 +7BU C3C C2C H2C1 125.355 1.50 +7BU C1D C2D C3D 108.097 3.00 +7BU C1D C2D H2D1 126.548 1.50 +7BU C3D C2D H2D1 125.355 1.50 +7BU C4A C3A C2A 108.097 3.00 +7BU C4A C3A H3A1 126.548 1.50 +7BU C2A C3A H3A1 125.355 1.50 +7BU C2B C3B C4B 108.097 3.00 +7BU C2B C3B H3B1 125.355 1.50 +7BU C4B C3B H3B1 126.548 1.50 +7BU C2C C3C C4C 108.097 3.00 +7BU C2C C3C H3C1 125.355 1.50 +7BU C4C C3C H3C1 126.548 1.50 +7BU C4D C3D C2D 108.097 3.00 +7BU C4D C3D H3D1 126.548 1.50 +7BU C2D C3D H3D1 125.355 1.50 +7BU CHB C4A C3A 125.061 3.00 +7BU CHB C4A NA1 125.787 1.50 +7BU C3A C4A NA1 109.152 2.03 +7BU C3B C4B CHC 125.061 3.00 +7BU C3B C4B NB2 109.152 2.03 +7BU CHC C4B NB2 125.787 1.50 +7BU NC3 C4C C3C 109.152 2.03 +7BU NC3 C4C CHD 125.787 1.50 +7BU C3C C4C CHD 125.061 3.00 +7BU ND4 C4D CHA 125.787 1.50 +7BU ND4 C4D C3D 109.152 2.03 +7BU CHA C4D C3D 125.061 3.00 +7BU C1C NC3 C4C 105.501 3.00 +7BU NA1 ZN NB2 88.06 3.41 +7BU NA1 ZN NC3 159.23 7.01 +7BU NA1 ZN ND4 88.06 3.41 +7BU NB2 ZN NC3 88.06 3.41 +7BU NB2 ZN ND4 159.23 7.01 +7BU NC3 ZN ND4 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -303,58 +310,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7BU const_sp2_sp2_1 C3A C4A NA1 C1A 0.000 0.0 1 -7BU const_77 C2A C1A NA1 C4A 0.000 0.0 1 -7BU const_45 ND4 C1D C2D C3D 0.000 0.0 1 -7BU const_48 CHD C1D C2D H2D1 0.000 0.0 1 -7BU const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -7BU const_10 H2A1 C2A C3A H3A1 0.000 0.0 1 -7BU const_21 C1B C2B C3B C4B 0.000 0.0 1 -7BU const_24 H2B1 C2B C3B H3B1 0.000 0.0 1 -7BU const_33 C1C C2C C3C C4C 0.000 0.0 1 -7BU const_36 H2C1 C2C C3C H3C1 0.000 0.0 1 -7BU const_49 C1D C2D C3D C4D 0.000 0.0 1 -7BU const_52 H2D1 C2D C3D H3D1 0.000 0.0 1 -7BU const_sp2_sp2_3 C2A C3A C4A NA1 0.000 0.0 1 -7BU const_sp2_sp2_6 H3A1 C3A C4A CHB 0.000 0.0 1 -7BU const_15 C3B C4B NB2 C1B 0.000 0.0 1 -7BU const_65 C2B C1B NB2 C4B 0.000 0.0 1 -7BU const_17 C2B C3B C4B NB2 0.000 0.0 1 -7BU const_20 H3B1 C3B C4B CHC 0.000 0.0 1 -7BU const_37 C2C C3C C4C NC3 0.000 0.0 1 -7BU const_40 H3C1 C3C C4C CHD 0.000 0.0 1 -7BU const_53 C2D C3D C4D ND4 0.000 0.0 1 -7BU const_56 H3D1 C3D C4D CHA 0.000 0.0 1 -7BU const_41 C3C C4C NC3 C1C 0.000 0.0 1 -7BU const_43 C2D C1D ND4 C4D 0.000 0.0 1 -7BU const_87 C3D C4D ND4 C1D 0.000 0.0 1 -7BU sp2_sp3_19 C1A CHA C1FA F22A 0.000 20.0 6 -7BU sp2_sp2_93 C3D C4D CHA C1FA 180.000 5.0 2 -7BU sp2_sp2_96 ND4 C4D CHA C1A 180.000 5.0 2 -7BU sp2_sp2_83 C2A C1A CHA C1FA 180.000 5.0 2 -7BU sp2_sp2_86 NA1 C1A CHA C4D 180.000 5.0 2 -7BU sp2_sp3_7 C1B CHB C1FB F22B 0.000 20.0 6 -7BU sp2_sp2_73 C3A C4A CHB C1FB 180.000 5.0 2 -7BU sp2_sp2_76 NA1 C4A CHB C1B 180.000 5.0 2 -7BU sp2_sp2_67 C2B C1B CHB C1FB 180.000 5.0 2 -7BU sp2_sp2_70 NB2 C1B CHB C4A 180.000 5.0 2 -7BU sp2_sp3_1 C4B CHC C1FC F21C 0.000 20.0 6 -7BU sp2_sp2_57 C3B C4B CHC C1FC 180.000 5.0 2 -7BU sp2_sp2_60 NB2 C4B CHC C1C 180.000 5.0 2 -7BU sp2_sp2_61 C2C C1C CHC C1FC 180.000 5.0 2 -7BU sp2_sp2_64 NC3 C1C CHC C4B 180.000 5.0 2 -7BU sp2_sp2_89 C2D C1D CHD C1FD 180.000 5.0 2 -7BU sp2_sp2_92 ND4 C1D CHD C4C 180.000 5.0 2 -7BU sp2_sp3_13 C4C CHD C1FD F21D 0.000 20.0 6 -7BU sp2_sp2_79 C3C C4C CHD C1FD 180.000 5.0 2 -7BU sp2_sp2_82 NC3 C4C CHD C1D 180.000 5.0 2 -7BU const_11 NA1 C1A C2A C3A 0.000 0.0 1 -7BU const_14 CHA C1A C2A H2A1 0.000 0.0 1 -7BU const_25 NB2 C1B C2B C3B 0.000 0.0 1 -7BU const_28 CHB C1B C2B H2B1 0.000 0.0 1 -7BU const_29 NC3 C1C C2C C3C 0.000 0.0 1 -7BU const_32 CHC C1C C2C H2C1 0.000 0.0 1 -7BU const_71 C2C C1C NC3 C4C 0.000 0.0 1 +7BU const_0 CHB C4A NA1 C1A 180.000 0.0 1 +7BU const_1 CHA C1A NA1 C4A 180.000 0.0 1 +7BU const_2 CHD C1D C2D C3D 180.000 0.0 1 +7BU const_3 C1A C2A C3A C4A 0.000 0.0 1 +7BU const_4 C1B C2B C3B C4B 0.000 0.0 1 +7BU const_5 C1C C2C C3C C4C 0.000 0.0 1 +7BU const_6 C1D C2D C3D C4D 0.000 0.0 1 +7BU const_7 C2A C3A C4A CHB 180.000 0.0 1 +7BU const_8 CHC C4B NB2 C1B 180.000 0.0 1 +7BU const_9 CHB C1B NB2 C4B 180.000 0.0 1 +7BU const_10 C2B C3B C4B CHC 180.000 0.0 1 +7BU const_11 C2C C3C C4C CHD 180.000 0.0 1 +7BU const_12 C2D C3D C4D CHA 180.000 0.0 1 +7BU const_13 CHD C4C NC3 C1C 180.000 0.0 1 +7BU const_14 CHD C1D ND4 C4D 180.000 0.0 1 +7BU const_15 CHA C4D ND4 C1D 180.000 0.0 1 +7BU sp2_sp3_1 C1A CHA C1FA F22A 0.000 20.0 6 +7BU sp2_sp2_1 ND4 C4D CHA C1FA 0.000 5.0 2 +7BU sp2_sp2_2 NA1 C1A CHA C1FA 0.000 5.0 2 +7BU sp2_sp3_2 C1B CHB C1FB F22B 0.000 20.0 6 +7BU sp2_sp2_3 C3A C4A CHB C1FB 180.000 5.0 2 +7BU sp2_sp2_4 C2B C1B CHB C1FB 180.000 5.0 2 +7BU sp2_sp3_3 C4B CHC C1FC F21C 0.000 20.0 6 +7BU sp2_sp2_5 C3B C4B CHC C1FC 180.000 5.0 2 +7BU sp2_sp2_6 C2C C1C CHC C1FC 180.000 5.0 2 +7BU sp2_sp2_7 ND4 C1D CHD C1FD 0.000 5.0 2 +7BU sp2_sp3_4 C4C CHD C1FD F21D 0.000 20.0 6 +7BU sp2_sp2_8 NC3 C4C CHD C1FD 0.000 5.0 2 +7BU const_16 CHA C1A C2A C3A 180.000 0.0 1 +7BU const_17 CHB C1B C2B C3B 180.000 0.0 1 +7BU const_18 CHC C1C C2C C3C 180.000 0.0 1 +7BU const_19 CHC C1C NC3 C4C 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -374,58 +361,74 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7BU plan-1 C1A 0.020 -7BU plan-1 C2A 0.020 -7BU plan-1 C3A 0.020 -7BU plan-1 C4A 0.020 -7BU plan-1 CHA 0.020 -7BU plan-1 CHB 0.020 -7BU plan-1 H2A1 0.020 -7BU plan-1 H3A1 0.020 -7BU plan-1 NA1 0.020 -7BU plan-2 C1D 0.020 -7BU plan-2 C2D 0.020 -7BU plan-2 C3D 0.020 -7BU plan-2 C4D 0.020 -7BU plan-2 CHA 0.020 -7BU plan-2 CHD 0.020 -7BU plan-2 H2D1 0.020 -7BU plan-2 H3D1 0.020 -7BU plan-2 ND4 0.020 -7BU plan-3 C1B 0.020 -7BU plan-3 C2B 0.020 -7BU plan-3 C3B 0.020 -7BU plan-3 C4B 0.020 -7BU plan-3 CHB 0.020 -7BU plan-3 CHC 0.020 -7BU plan-3 H2B1 0.020 -7BU plan-3 H3B1 0.020 -7BU plan-3 NB2 0.020 -7BU plan-4 C1C 0.020 -7BU plan-4 C2C 0.020 -7BU plan-4 C3C 0.020 -7BU plan-4 C4C 0.020 -7BU plan-4 CHC 0.020 -7BU plan-4 CHD 0.020 -7BU plan-4 H2C1 0.020 -7BU plan-4 H3C1 0.020 -7BU plan-4 NC3 0.020 -7BU plan-5 C1A 0.020 -7BU plan-5 C1FA 0.020 -7BU plan-5 C4D 0.020 -7BU plan-5 CHA 0.020 -7BU plan-6 C1B 0.020 -7BU plan-6 C1FB 0.020 -7BU plan-6 C4A 0.020 -7BU plan-6 CHB 0.020 -7BU plan-7 C1C 0.020 -7BU plan-7 C1FC 0.020 -7BU plan-7 C4B 0.020 -7BU plan-7 CHC 0.020 -7BU plan-8 C1D 0.020 -7BU plan-8 C1FD 0.020 -7BU plan-8 C4C 0.020 -7BU plan-8 CHD 0.020 +7BU plan-9 ZN 0.060 +7BU plan-9 NB2 0.060 +7BU plan-9 C4B 0.060 +7BU plan-9 C1B 0.060 +7BU plan-10 ZN 0.060 +7BU plan-10 NC3 0.060 +7BU plan-10 C1C 0.060 +7BU plan-10 C4C 0.060 +7BU plan-11 ZN 0.060 +7BU plan-11 NA1 0.060 +7BU plan-11 C4A 0.060 +7BU plan-11 C1A 0.060 +7BU plan-12 ZN 0.060 +7BU plan-12 ND4 0.060 +7BU plan-12 C1D 0.060 +7BU plan-12 C4D 0.060 +7BU plan-1 C1A 0.020 +7BU plan-1 C2A 0.020 +7BU plan-1 C3A 0.020 +7BU plan-1 C4A 0.020 +7BU plan-1 CHA 0.020 +7BU plan-1 CHB 0.020 +7BU plan-1 H2A1 0.020 +7BU plan-1 H3A1 0.020 +7BU plan-1 NA1 0.020 +7BU plan-2 C1D 0.020 +7BU plan-2 C2D 0.020 +7BU plan-2 C3D 0.020 +7BU plan-2 C4D 0.020 +7BU plan-2 CHA 0.020 +7BU plan-2 CHD 0.020 +7BU plan-2 H2D1 0.020 +7BU plan-2 H3D1 0.020 +7BU plan-2 ND4 0.020 +7BU plan-3 C1B 0.020 +7BU plan-3 C2B 0.020 +7BU plan-3 C3B 0.020 +7BU plan-3 C4B 0.020 +7BU plan-3 CHB 0.020 +7BU plan-3 CHC 0.020 +7BU plan-3 H2B1 0.020 +7BU plan-3 H3B1 0.020 +7BU plan-3 NB2 0.020 +7BU plan-4 C1C 0.020 +7BU plan-4 C2C 0.020 +7BU plan-4 C3C 0.020 +7BU plan-4 C4C 0.020 +7BU plan-4 CHC 0.020 +7BU plan-4 CHD 0.020 +7BU plan-4 H2C1 0.020 +7BU plan-4 H3C1 0.020 +7BU plan-4 NC3 0.020 +7BU plan-5 C1A 0.020 +7BU plan-5 C1FA 0.020 +7BU plan-5 C4D 0.020 +7BU plan-5 CHA 0.020 +7BU plan-6 C1B 0.020 +7BU plan-6 C1FB 0.020 +7BU plan-6 C4A 0.020 +7BU plan-6 CHB 0.020 +7BU plan-7 C1C 0.020 +7BU plan-7 C1FC 0.020 +7BU plan-7 C4B 0.020 +7BU plan-7 CHC 0.020 +7BU plan-8 C1D 0.020 +7BU plan-8 C1FD 0.020 +7BU plan-8 C4C 0.020 +7BU plan-8 CHD 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -458,14 +461,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7BU acedrg 289 "dictionary generator" -7BU acedrg_database 12 "data source" -7BU rdkit 2019.09.1 "Chemoinformatics tool" -7BU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7BU servalcat 0.4.62 'optimization tool' +7BU acedrg 311 'dictionary generator' +7BU 'acedrg_database' 12 'data source' +7BU rdkit 2019.09.1 'Chemoinformatics tool' +7BU servalcat 0.4.93 'optimization tool' +7BU metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7G4.cif b/7/7G4.cif index 5475eae32c..4266321bf2 100644 --- a/7/7G4.cif +++ b/7/7G4.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 7G4 7G4 ruthenocene NON-POLYMER 20 10 . data_comp_7G4 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,27 +20,27 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7G4 RU RU RU RU 2.00 -33.668 40.792 24.859 -7G4 C11 C11 C CR15 0 -32.168 41.574 23.493 -7G4 C12 C12 C CR15 -1 -31.623 41.528 24.796 -7G4 C13 C13 C CR15 0 -31.613 40.179 25.218 -7G4 C14 C14 C CR15 0 -32.151 39.391 24.176 -7G4 C15 C15 C CR15 0 -32.495 40.253 23.109 -7G4 C16 C16 C CR15 0 -35.485 41.988 24.894 -7G4 C17 C17 C CR15 -1 -35.812 40.667 24.511 -7G4 C18 C18 C CR15 0 -35.469 39.805 25.577 -7G4 C19 C19 C CR15 0 -34.930 40.593 26.620 -7G4 C20 C20 C CR15 0 -34.940 41.942 26.198 -7G4 H1 H1 H H 0 -32.291 42.348 22.972 -7G4 H2 H2 H H 0 -31.320 42.266 25.296 -7G4 H3 H3 H H 0 -31.302 39.861 26.048 -7G4 H4 H4 H H 0 -32.262 38.457 24.189 -7G4 H5 H5 H H 0 -32.874 39.994 22.288 -7G4 H6 H6 H H 0 -35.609 42.762 24.373 -7G4 H7 H7 H H 0 -36.191 40.407 23.690 -7G4 H8 H8 H H 0 -35.580 38.870 25.591 -7G4 H9 H9 H H 0 -34.619 40.275 27.449 -7G4 H10 H10 H H 0 -34.637 42.680 26.697 +7G4 RU RU RU RU 2.00 -33.674 40.784 24.860 +7G4 C11 C11 C CR15 0 -32.194 41.553 23.463 +7G4 C12 C12 C CR15 -1 -31.626 41.508 24.757 +7G4 C13 C13 C CR15 0 -31.616 40.160 25.183 +7G4 C14 C14 C CR15 0 -32.178 39.372 24.153 +7G4 C15 C15 C CR15 0 -32.536 40.233 23.090 +7G4 C16 C16 C CR15 0 -35.483 41.991 24.924 +7G4 C17 C17 C CR15 -1 -35.824 40.671 24.551 +7G4 C18 C18 C CR15 0 -35.467 39.810 25.613 +7G4 C19 C19 C CR15 0 -34.904 40.598 26.644 +7G4 C20 C20 C CR15 0 -34.914 41.946 26.218 +7G4 H1 H1 H H 0 -32.323 42.326 22.942 +7G4 H2 H2 H H 0 -31.310 42.246 25.248 +7G4 H3 H3 H H 0 -31.292 39.843 26.008 +7G4 H4 H4 H H 0 -32.294 38.439 24.171 +7G4 H5 H5 H H 0 -32.932 39.973 22.277 +7G4 H6 H6 H H 0 -35.612 42.764 24.403 +7G4 H7 H7 H H 0 -36.220 40.411 23.737 +7G4 H8 H8 H H 0 -35.583 38.876 25.632 +7G4 H9 H9 H H 0 -34.580 40.281 27.468 +7G4 H10 H10 H H 0 -34.598 42.683 26.709 loop_ _chem_comp_acedrg.comp_id @@ -78,16 +77,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7G4 C11 RU SING n 2.18 0.03 2.18 0.03 -7G4 C12 RU SING n 2.18 0.03 2.18 0.03 -7G4 C13 RU SING n 2.18 0.03 2.18 0.03 -7G4 C14 RU SING n 2.18 0.03 2.18 0.03 -7G4 C15 RU SING n 2.18 0.03 2.18 0.03 -7G4 C16 RU SING n 2.18 0.03 2.18 0.03 -7G4 RU C17 SING n 2.18 0.03 2.18 0.03 -7G4 RU C18 SING n 2.18 0.03 2.18 0.03 -7G4 RU C19 SING n 2.18 0.03 2.18 0.03 -7G4 RU C20 SING n 2.18 0.03 2.18 0.03 +7G4 C11 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C12 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C13 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C14 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C15 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 C16 RU SINGLE n 2.18 0.03 2.18 0.03 +7G4 RU C17 SINGLE n 2.18 0.03 2.18 0.03 +7G4 RU C18 SINGLE n 2.18 0.03 2.18 0.03 +7G4 RU C19 SINGLE n 2.18 0.03 2.18 0.03 +7G4 RU C20 SINGLE n 2.18 0.03 2.18 0.03 7G4 C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 7G4 C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 7G4 C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 @@ -146,51 +145,51 @@ _chem_comp_angle.value_angle_esd 7G4 C16 C20 C19 108.000 1.50 7G4 C16 C20 H10 126.000 2.30 7G4 C19 C20 H10 126.000 2.30 -7G4 C18 RU C13 126.204 5.731 -7G4 C18 RU C14 112.144 3.895 -7G4 C18 RU C15 126.204 5.731 -7G4 C18 RU C16 64.366 3.069 -7G4 C18 RU C17 38.456 3.598 -7G4 C18 RU C11 159.585 6.968 -7G4 C18 RU C12 159.585 6.968 -7G4 C18 RU C19 38.456 3.598 -7G4 C18 RU C20 64.366 3.069 -7G4 C13 RU C14 38.456 3.598 -7G4 C13 RU C15 64.366 3.069 -7G4 C13 RU C16 159.585 6.968 -7G4 C13 RU C17 159.585 6.968 -7G4 C13 RU C11 64.366 3.069 -7G4 C13 RU C12 38.456 3.598 -7G4 C13 RU C19 112.144 3.895 -7G4 C13 RU C20 126.204 5.731 -7G4 C14 RU C15 38.456 3.598 -7G4 C14 RU C16 159.585 6.968 -7G4 C14 RU C17 126.204 5.731 -7G4 C14 RU C11 64.366 3.069 -7G4 C14 RU C12 64.366 3.069 -7G4 C14 RU C19 126.204 5.731 -7G4 C14 RU C20 159.585 6.968 -7G4 C15 RU C16 126.204 5.731 -7G4 C15 RU C17 112.144 3.895 -7G4 C15 RU C11 38.456 3.598 -7G4 C15 RU C12 64.366 3.069 -7G4 C15 RU C19 159.585 6.968 -7G4 C15 RU C20 159.585 6.968 -7G4 C16 RU C17 38.456 3.598 -7G4 C16 RU C11 112.144 3.895 -7G4 C16 RU C12 126.204 5.731 -7G4 C16 RU C19 64.366 3.069 -7G4 C16 RU C20 38.456 3.598 -7G4 C17 RU C11 126.204 5.731 -7G4 C17 RU C12 159.585 6.968 -7G4 C17 RU C19 64.366 3.069 -7G4 C17 RU C20 64.366 3.069 -7G4 C11 RU C12 38.456 3.598 -7G4 C11 RU C19 159.585 6.968 -7G4 C11 RU C20 126.204 5.731 -7G4 C12 RU C19 126.204 5.731 -7G4 C12 RU C20 112.144 3.895 -7G4 C19 RU C20 38.456 3.598 +7G4 C18 RU C13 126.2 5.73 +7G4 C18 RU C14 112.14 3.9 +7G4 C18 RU C15 126.2 5.73 +7G4 C18 RU C16 64.37 3.07 +7G4 C18 RU C17 38.46 3.6 +7G4 C18 RU C11 159.59 6.97 +7G4 C18 RU C12 159.59 6.97 +7G4 C18 RU C19 38.46 3.6 +7G4 C18 RU C20 64.37 3.07 +7G4 C13 RU C14 38.46 3.6 +7G4 C13 RU C15 64.37 3.07 +7G4 C13 RU C16 159.59 6.97 +7G4 C13 RU C17 159.59 6.97 +7G4 C13 RU C11 64.37 3.07 +7G4 C13 RU C12 38.46 3.6 +7G4 C13 RU C19 112.14 3.9 +7G4 C13 RU C20 126.2 5.73 +7G4 C14 RU C15 38.46 3.6 +7G4 C14 RU C16 159.59 6.97 +7G4 C14 RU C17 126.2 5.73 +7G4 C14 RU C11 64.37 3.07 +7G4 C14 RU C12 64.37 3.07 +7G4 C14 RU C19 126.2 5.73 +7G4 C14 RU C20 159.59 6.97 +7G4 C15 RU C16 126.2 5.73 +7G4 C15 RU C17 112.14 3.9 +7G4 C15 RU C11 38.46 3.6 +7G4 C15 RU C12 64.37 3.07 +7G4 C15 RU C19 159.59 6.97 +7G4 C15 RU C20 159.59 6.97 +7G4 C16 RU C17 38.46 3.6 +7G4 C16 RU C11 112.14 3.9 +7G4 C16 RU C12 126.2 5.73 +7G4 C16 RU C19 64.37 3.07 +7G4 C16 RU C20 38.46 3.6 +7G4 C17 RU C11 126.2 5.73 +7G4 C17 RU C12 159.59 6.97 +7G4 C17 RU C19 64.37 3.07 +7G4 C17 RU C20 64.37 3.07 +7G4 C11 RU C12 38.46 3.6 +7G4 C11 RU C19 159.59 6.97 +7G4 C11 RU C20 126.2 5.73 +7G4 C12 RU C19 126.2 5.73 +7G4 C12 RU C20 112.14 3.9 +7G4 C19 RU C20 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -202,26 +201,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7G4 const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 -7G4 const_sp2_sp2_4 H1 C11 C12 H2 0.000 0.0 1 -7G4 const_33 C12 C11 C15 C14 0.000 0.0 1 -7G4 const_36 H1 C11 C15 H5 0.000 0.0 1 -7G4 const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -7G4 const_sp2_sp2_8 H2 C12 C13 H3 0.000 0.0 1 -7G4 const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -7G4 const_12 H3 C13 C14 H4 0.000 0.0 1 -7G4 const_13 C13 C14 C15 C11 0.000 0.0 1 -7G4 const_16 H4 C14 C15 H5 0.000 0.0 1 -7G4 const_17 C20 C16 C17 C18 0.000 0.0 1 -7G4 const_20 H6 C16 C17 H7 0.000 0.0 1 -7G4 const_37 C17 C16 C20 C19 0.000 0.0 1 -7G4 const_40 H6 C16 C20 H10 0.000 0.0 1 -7G4 const_21 C16 C17 C18 C19 0.000 0.0 1 -7G4 const_24 H7 C17 C18 H8 0.000 0.0 1 -7G4 const_25 C17 C18 C19 C20 0.000 0.0 1 -7G4 const_28 H8 C18 C19 H9 0.000 0.0 1 -7G4 const_29 C18 C19 C20 C16 0.000 0.0 1 -7G4 const_32 H9 C19 C20 H10 0.000 0.0 1 +7G4 const_0 C15 C11 C12 C13 0.000 0.0 1 +7G4 const_1 C12 C11 C15 C14 0.000 0.0 1 +7G4 const_2 C11 C12 C13 C14 0.000 0.0 1 +7G4 const_3 C12 C13 C14 C15 0.000 0.0 1 +7G4 const_4 C13 C14 C15 C11 0.000 0.0 1 +7G4 const_5 C20 C16 C17 C18 0.000 0.0 1 +7G4 const_6 C17 C16 C20 C19 0.000 0.0 1 +7G4 const_7 C16 C17 C18 C19 0.000 0.0 1 +7G4 const_8 C17 C18 C19 C20 0.000 0.0 1 +7G4 const_9 C18 C19 C20 C16 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -270,14 +259,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7G4 acedrg 289 "dictionary generator" -7G4 acedrg_database 12 "data source" -7G4 rdkit 2019.09.1 "Chemoinformatics tool" -7G4 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7G4 servalcat 0.4.62 'optimization tool' +7G4 acedrg 311 'dictionary generator' +7G4 'acedrg_database' 12 'data source' +7G4 rdkit 2019.09.1 'Chemoinformatics tool' +7G4 servalcat 0.4.93 'optimization tool' +7G4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7GE.cif b/7/7GE.cif new file mode 100644 index 0000000000..24f0dc0920 --- /dev/null +++ b/7/7GE.cif @@ -0,0 +1,231 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +7GE 7GE pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-) NON-POLYMER 20 14 . + +data_comp_7GE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +7GE RU2 RU2 RU RU 5.00 -1.118 0.035 0.000 +7GE C10 C10 C CR16 0 5.457 -0.711 -0.000 +7GE C13 C13 C CR56 0 3.076 0.662 0.000 +7GE CL1 CL1 CL CL -1 -1.161 -1.633 1.669 +7GE CL3 CL3 CL CL -1 -1.075 1.704 1.668 +7GE CL4 CL4 CL CL -1 -1.161 -1.634 -1.668 +7GE CL5 CL5 CL CL -1 -3.477 0.096 0.000 +7GE N06 N06 N NRD5 1 0.932 -0.018 0.000 +7GE C07 C07 C CR15 0 1.696 -1.093 -0.000 +7GE C08 C08 C CR56 0 3.074 -0.748 -0.000 +7GE C09 C09 C CR16 0 4.302 -1.439 -0.000 +7GE C11 C11 C CR16 0 5.441 0.684 -0.000 +7GE C12 C12 C CR16 0 4.263 1.399 0.000 +7GE N14 N14 N NR15 0 1.774 1.046 0.000 +7GE CL2 CL2 CL CL -1 -1.075 1.703 -1.669 +7GE H11 H11 H H 0 6.285 -1.161 -0.000 +7GE H1 H1 H H 0 1.362 -1.974 -0.000 +7GE H91 H91 H H 0 4.326 -2.386 -0.000 +7GE H31 H31 H H 0 6.258 1.151 -0.000 +7GE H21 H21 H H 0 4.260 2.338 0.000 +7GE H2 H2 H H 0 1.482 1.871 0.000 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +7GE C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +7GE C13 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,3|H<1>} +7GE CL1 Cl +7GE CL3 Cl +7GE CL4 Cl +7GE CL5 Cl +7GE N06 N[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>} +7GE C07 C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>} +7GE C08 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,3|H<1>} +7GE C09 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} +7GE C11 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +7GE C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +7GE N14 N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>} +7GE CL2 Cl +7GE H11 H(C[6a]C[6a]2) +7GE H1 H(C[5a]C[5a,6a]N[5a]) +7GE H91 H(C[6a]C[5a,6a]C[6a]) +7GE H31 H(C[6a]C[6a]2) +7GE H21 H(C[6a]C[5a,6a]C[6a]) +7GE H2 H(N[5a]C[5a,6a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +7GE RU2 N06 SINGLE n 2.05 0.11 2.05 0.11 +7GE RU2 CL5 SINGLE n 2.36 0.02 2.36 0.02 +7GE RU2 CL3 SINGLE n 2.36 0.02 2.36 0.02 +7GE RU2 CL4 SINGLE n 2.36 0.02 2.36 0.02 +7GE RU2 CL1 SINGLE n 2.36 0.02 2.36 0.02 +7GE RU2 CL2 SINGLE n 2.36 0.02 2.36 0.02 +7GE C10 C09 DOUBLE y 1.365 0.0100 1.365 0.0100 +7GE C10 C11 SINGLE y 1.394 0.0115 1.394 0.0115 +7GE C13 C08 DOUBLE y 1.411 0.0103 1.411 0.0103 +7GE C13 C12 SINGLE y 1.398 0.0100 1.398 0.0100 +7GE C13 N14 SINGLE y 1.357 0.0100 1.357 0.0100 +7GE N06 C07 DOUBLE y 1.319 0.0100 1.319 0.0100 +7GE N06 N14 SINGLE y 1.357 0.0100 1.357 0.0100 +7GE C07 C08 SINGLE y 1.420 0.0100 1.420 0.0100 +7GE C08 C09 SINGLE y 1.410 0.0100 1.410 0.0100 +7GE C11 C12 DOUBLE y 1.377 0.0107 1.377 0.0107 +7GE C10 H11 SINGLE n 1.085 0.0150 0.943 0.0167 +7GE C07 H1 SINGLE n 1.085 0.0150 0.942 0.0189 +7GE C09 H91 SINGLE n 1.085 0.0150 0.947 0.0200 +7GE C11 H31 SINGLE n 1.085 0.0150 0.941 0.0176 +7GE C12 H21 SINGLE n 1.085 0.0150 0.939 0.0177 +7GE N14 H2 SINGLE n 1.013 0.0120 0.875 0.0155 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +7GE RU2 N06 C07 126.9525 5.0 +7GE RU2 N06 N14 126.9525 5.0 +7GE C09 C10 C11 121.384 1.50 +7GE C09 C10 H11 119.346 1.50 +7GE C11 C10 H11 119.270 1.50 +7GE C08 C13 C12 122.116 1.50 +7GE C08 C13 N14 106.357 1.50 +7GE C12 C13 N14 131.527 1.50 +7GE C07 N06 N14 106.095 1.50 +7GE N06 C07 C08 111.389 1.50 +7GE N06 C07 H1 123.756 2.82 +7GE C08 C07 H1 124.856 3.00 +7GE C13 C08 C07 104.239 1.50 +7GE C13 C08 C09 119.434 1.50 +7GE C07 C08 C09 136.328 1.50 +7GE C10 C09 C08 118.312 1.50 +7GE C10 C09 H91 120.790 1.50 +7GE C08 C09 H91 120.889 1.80 +7GE C10 C11 C12 121.731 1.50 +7GE C10 C11 H31 119.194 1.50 +7GE C12 C11 H31 119.076 1.50 +7GE C13 C12 C11 117.034 1.50 +7GE C13 C12 H21 121.578 1.50 +7GE C11 C12 H21 121.388 1.50 +7GE C13 N14 N06 111.921 1.50 +7GE C13 N14 H2 125.987 3.00 +7GE N06 N14 H2 122.093 3.00 +7GE N06 RU2 CL5 180.0 5.0 +7GE N06 RU2 CL3 90.0 5.0 +7GE N06 RU2 CL4 90.0 5.0 +7GE N06 RU2 CL1 90.0 5.0 +7GE N06 RU2 CL2 90.0 5.0 +7GE CL5 RU2 CL3 90.0 5.0 +7GE CL5 RU2 CL4 90.0 5.0 +7GE CL5 RU2 CL1 90.0 5.0 +7GE CL5 RU2 CL2 90.0 5.0 +7GE CL3 RU2 CL4 180.0 5.0 +7GE CL3 RU2 CL1 90.0 5.0 +7GE CL3 RU2 CL2 90.0 5.0 +7GE CL4 RU2 CL1 90.0 5.0 +7GE CL4 RU2 CL2 90.0 5.0 +7GE CL1 RU2 CL2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +7GE const_0 C09 C10 C11 C12 0.000 0.0 1 +7GE const_1 C08 C09 C10 C11 0.000 0.0 1 +7GE const_2 C10 C11 C12 C13 0.000 0.0 1 +7GE const_3 C11 C12 C13 C08 0.000 0.0 1 +7GE const_4 C08 C13 N14 N06 0.000 0.0 1 +7GE const_5 C07 C08 C13 C12 180.000 0.0 1 +7GE const_6 C07 N06 N14 C13 0.000 0.0 1 +7GE const_7 C08 C07 N06 N14 0.000 0.0 1 +7GE const_8 N06 C07 C08 C13 0.000 0.0 1 +7GE const_9 C13 C08 C09 C10 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +7GE plan-3 RU2 0.060 +7GE plan-3 N06 0.060 +7GE plan-3 C07 0.060 +7GE plan-3 N14 0.060 +7GE plan-1 C07 0.020 +7GE plan-1 C08 0.020 +7GE plan-1 C09 0.020 +7GE plan-1 C10 0.020 +7GE plan-1 C11 0.020 +7GE plan-1 C12 0.020 +7GE plan-1 C13 0.020 +7GE plan-1 H11 0.020 +7GE plan-1 H21 0.020 +7GE plan-1 H31 0.020 +7GE plan-1 H91 0.020 +7GE plan-1 N14 0.020 +7GE plan-2 C07 0.020 +7GE plan-2 C08 0.020 +7GE plan-2 C09 0.020 +7GE plan-2 C12 0.020 +7GE plan-2 C13 0.020 +7GE plan-2 H1 0.020 +7GE plan-2 H2 0.020 +7GE plan-2 N06 0.020 +7GE plan-2 N14 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +7GE ring-1 C10 YES +7GE ring-1 C13 YES +7GE ring-1 C08 YES +7GE ring-1 C09 YES +7GE ring-1 C11 YES +7GE ring-1 C12 YES +7GE ring-2 C13 YES +7GE ring-2 N06 YES +7GE ring-2 C07 YES +7GE ring-2 C08 YES +7GE ring-2 N14 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +7GE acedrg 311 'dictionary generator' +7GE 'acedrg_database' 12 'data source' +7GE rdkit 2019.09.1 'Chemoinformatics tool' +7GE servalcat 0.4.93 'optimization tool' +7GE metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7HE.cif b/7/7HE.cif index c8fff11f5c..4393316a1e 100644 --- a/7/7HE.cif +++ b/7/7HE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 7HE 7HE 7-METHYL-7-DEPROPIONATEHEMIN NON-POLYMER 67 38 . data_comp_7HE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,74 +20,74 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7HE FE FE FE FE 4.00 12.245 -6.734 12.945 -7HE CHA CHA C C1 0 10.985 -9.847 12.407 -7HE CHB CHB C C1 0 11.216 -6.882 16.212 -7HE CHC CHC C C1 0 13.255 -3.499 13.408 -7HE CHD CHD C C1 0 13.158 -6.540 9.635 -7HE NA NA N NRD5 -1 11.262 -8.170 14.148 -7HE C1A C1A C CR5 0 10.769 -9.359 13.709 -7HE C2A C2A C CR5 0 10.048 -9.941 14.725 -7HE C3A C3A C CR5 0 10.112 -9.090 15.814 -7HE C4A C4A C CR5 0 10.877 -8.010 15.444 -7HE CMA CMA C CH3 0 9.449 -9.344 17.144 -7HE CAA CAA C CH3 0 9.299 -11.249 14.700 -7HE NB NB N NRD5 -1 12.218 -5.400 14.574 -7HE C1B C1B C CR5 0 11.803 -5.661 15.837 -7HE C2B C2B C CR5 0 12.041 -4.553 16.649 -7HE C3B C3B C CR5 0 12.610 -3.541 15.836 -7HE C4B C4B C CR5 0 12.744 -4.115 14.575 -7HE CMB CMB C CH3 0 11.730 -4.434 18.117 -7HE CAB CAB C C1 0 13.096 -2.188 16.212 -7HE CBB CBB C C2 0 12.650 -1.303 17.074 -7HE NC NC N NRD5 -1 13.099 -5.239 11.715 -7HE C1C C1C C CR5 0 13.396 -3.972 12.094 -7HE C2C C2C C CR5 0 13.837 -3.246 10.992 -7HE C3C C3C C CR5 0 13.793 -4.100 9.868 -7HE C4C C4C C CR5 0 13.383 -5.341 10.357 -7HE CMC CMC C CH3 0 14.257 -1.800 10.972 -7HE CAC CAC C C1 0 14.236 -3.694 8.512 -7HE CBC CBC C C2 0 14.840 -4.360 7.561 -7HE ND ND N NRD5 -1 12.080 -7.991 11.262 -7HE C1D C1D C CR5 0 12.569 -7.763 10.014 -7HE C2D C2D C CR5 0 12.387 -8.894 9.249 -7HE C3D C3D C CR5 0 11.771 -9.828 10.036 -7HE C4D C4D C CR5 0 11.584 -9.255 11.281 -7HE CMD CMD C CH3 0 12.770 -9.095 7.805 -7HE CAD CAD C CH2 0 11.363 -11.220 9.625 -7HE CBD CBD C CH2 0 9.920 -11.333 9.142 -7HE CGD CGD C C 0 9.486 -12.748 8.771 -7HE O1D O1D O O 0 9.783 -13.173 7.635 -7HE O2D O2D O OC -1 8.856 -13.410 9.623 -7HE HHA HHA H H 0 10.654 -10.720 12.257 -7HE HHB HHB H H 0 10.974 -6.937 17.124 -7HE HHC HHC H H 0 13.546 -2.610 13.541 -7HE HHD HHD H H 0 13.431 -6.495 8.733 -7HE HMA1 HMA1 H H 0 9.807 -8.748 17.819 -7HE HMA2 HMA2 H H 0 9.611 -10.259 17.425 -7HE HMA3 HMA3 H H 0 8.492 -9.198 17.063 -7HE HAA1 HAA1 H H 0 9.483 -11.752 15.510 -7HE HAA2 HAA2 H H 0 9.574 -11.781 13.938 -7HE HAA3 HAA3 H H 0 8.346 -11.075 14.641 -7HE HMB1 HMB1 H H 0 12.344 -3.810 18.534 -7HE HMB2 HMB2 H H 0 11.824 -5.298 18.547 -7HE HMB3 HMB3 H H 0 10.820 -4.115 18.231 -7HE HAB HAB H H 0 13.796 -1.846 15.679 -7HE HBB1 HBB1 H H 0 13.088 -0.472 17.161 -7HE HBB2 HBB2 H H 0 11.904 -1.501 17.615 -7HE HMC1 HMC1 H H 0 14.902 -1.648 10.264 -7HE HMC2 HMC2 H H 0 14.666 -1.561 11.818 -7HE HMC3 HMC3 H H 0 13.478 -1.238 10.822 -7HE HAC HAC H H 0 14.156 -2.774 8.313 -7HE HBC1 HBC1 H H 0 15.067 -3.925 6.755 -7HE HBC2 HBC2 H H 0 15.036 -5.274 7.673 -7HE HMD1 HMD1 H H 0 13.191 -9.962 7.692 -7HE HMD2 HMD2 H H 0 13.395 -8.410 7.523 -7HE HMD3 HMD3 H H 0 11.975 -9.050 7.249 -7HE HAD1 HAD1 H H 0 11.486 -11.832 10.384 -7HE HAD2 HAD2 H H 0 11.958 -11.549 8.917 -7HE HBD1 HBD1 H H 0 9.803 -10.753 8.355 -7HE HBD2 HBD2 H H 0 9.322 -10.997 9.849 +7HE FE FE FE FE 4.00 12.095 -6.702 12.913 +7HE CHA CHA C C1 0 10.812 -9.826 12.389 +7HE CHB CHB C C1 0 11.149 -6.869 16.191 +7HE CHC CHC C C1 0 13.498 -3.630 13.460 +7HE CHD CHD C C1 0 13.157 -6.614 9.653 +7HE NA NA N NRD5 -1 11.126 -8.144 14.119 +7HE C1A C1A C CR5 0 10.670 -9.359 13.707 +7HE C2A C2A C CR5 0 10.092 -10.001 14.776 +7HE C3A C3A C CR5 0 10.187 -9.153 15.864 +7HE C4A C4A C CR5 0 10.824 -8.012 15.439 +7HE CMA CMA C CH3 0 9.664 -9.466 17.244 +7HE CAA CAA C CH3 0 9.446 -11.363 14.804 +7HE NB NB N NRD5 -1 12.292 -5.441 14.596 +7HE C1B C1B C CR5 0 11.837 -5.691 15.846 +7HE C2B C2B C CR5 0 12.163 -4.625 16.686 +7HE C3B C3B C CR5 0 12.869 -3.663 15.912 +7HE C4B C4B C CR5 0 12.911 -4.197 14.623 +7HE CMB CMB C CH3 0 11.851 -4.521 18.155 +7HE CAB CAB C C1 0 13.434 -2.331 16.293 +7HE CBB CBB C C2 0 13.347 -1.548 17.348 +7HE NC NC N NRD5 -1 13.175 -5.317 11.741 +7HE C1C C1C C CR5 0 13.655 -4.119 12.149 +7HE C2C C2C C CR5 0 14.307 -3.488 11.088 +7HE C3C C3C C CR5 0 14.242 -4.354 9.963 +7HE C4C C4C C CR5 0 13.516 -5.462 10.401 +7HE CMC CMC C CH3 0 14.995 -2.150 11.133 +7HE CAC CAC C C1 0 14.747 -4.175 8.568 +7HE CBC CBC C C2 0 15.183 -3.150 7.868 +7HE ND ND N NRD5 -1 12.008 -8.023 11.268 +7HE C1D C1D C CR5 0 12.487 -7.797 10.016 +7HE C2D C2D C CR5 0 12.213 -8.891 9.226 +7HE C3D C3D C CR5 0 11.549 -9.800 10.001 +7HE C4D C4D C CR5 0 11.425 -9.249 11.263 +7HE CMD CMD C CH3 0 12.556 -9.073 7.768 +7HE CAD CAD C CH2 0 11.032 -11.148 9.563 +7HE CBD CBD C CH2 0 9.587 -11.126 9.073 +7HE CGD CGD C C 0 9.069 -12.468 8.561 +7HE O1D O1D O O 0 9.328 -12.783 7.381 +7HE O2D O2D O OC -1 8.414 -13.181 9.349 +7HE HHA HHA H H 0 10.409 -10.666 12.226 +7HE HHB HHB H H 0 10.826 -6.886 17.079 +7HE HHC HHC H H 0 13.817 -2.749 13.585 +7HE HHD HHD H H 0 13.391 -6.564 8.739 +7HE HMA1 HMA1 H H 0 10.037 -8.850 17.893 +7HE HMA2 HMA2 H H 0 9.917 -10.368 17.497 +7HE HMA3 HMA3 H H 0 8.696 -9.389 17.250 +7HE HAA1 HAA1 H H 0 9.753 -11.860 15.579 +7HE HAA2 HAA2 H H 0 9.678 -11.863 14.006 +7HE HAA3 HAA3 H H 0 8.481 -11.263 14.849 +7HE HMB1 HMB1 H H 0 12.559 -4.035 18.606 +7HE HMB2 HMB2 H H 0 11.785 -5.405 18.548 +7HE HMB3 HMB3 H H 0 11.010 -4.051 18.277 +7HE HAB HAB H H 0 14.009 -1.946 15.651 +7HE HBB1 HBB1 H H 0 13.837 -0.743 17.372 +7HE HBB2 HBB2 H H 0 12.781 -1.773 18.066 +7HE HMC1 HMC1 H H 0 15.743 -2.145 10.516 +7HE HMC2 HMC2 H H 0 15.331 -1.977 12.027 +7HE HMC3 HMC3 H H 0 14.368 -1.452 10.884 +7HE HAC HAC H H 0 14.805 -4.969 8.060 +7HE HBC1 HBC1 H H 0 15.500 -3.285 6.990 +7HE HBC2 HBC2 H H 0 15.150 -2.279 8.225 +7HE HMD1 HMD1 H H 0 12.863 -9.980 7.610 +7HE HMD2 HMD2 H H 0 13.262 -8.461 7.510 +7HE HMD3 HMD3 H H 0 11.770 -8.901 7.226 +7HE HAD1 HAD1 H H 0 11.099 -11.782 10.310 +7HE HAD2 HAD2 H H 0 11.601 -11.509 8.849 +7HE HBD1 HBD1 H H 0 9.508 -10.463 8.349 +7HE HBD2 HBD2 H H 0 9.007 -10.828 9.811 loop_ _chem_comp_tree.comp_id @@ -255,10 +254,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7HE FE ND SING n 2.04 0.09 2.04 0.09 -7HE FE NC SING n 2.04 0.09 2.04 0.09 -7HE FE NA SING n 2.04 0.09 2.04 0.09 -7HE FE NB SING n 2.04 0.09 2.04 0.09 +7HE FE ND SINGLE n 2.04 0.09 2.04 0.09 +7HE FE NC SINGLE n 2.04 0.09 2.04 0.09 +7HE FE NA SINGLE n 2.04 0.09 2.04 0.09 +7HE FE NB SINGLE n 2.04 0.09 2.04 0.09 7HE CHA C4D DOUBLE n 1.393 0.0200 1.393 0.0200 7HE CHA C1A SINGLE n 1.393 0.0200 1.393 0.0200 7HE CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 @@ -338,133 +337,141 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7HE C4D CHA C1A 124.237 3.00 -7HE C4D CHA HHA 117.882 3.00 -7HE C1A CHA HHA 117.882 3.00 -7HE C4A CHB C1B 124.237 3.00 -7HE C4A CHB HHB 117.882 3.00 -7HE C1B CHB HHB 117.882 3.00 -7HE C1C CHC C4B 124.237 3.00 -7HE C1C CHC HHC 117.882 3.00 -7HE C4B CHC HHC 117.882 3.00 -7HE C1D CHD C4C 124.237 3.00 -7HE C1D CHD HHD 117.882 3.00 -7HE C4C CHD HHD 117.882 3.00 -7HE C1A NA C4A 105.249 3.00 -7HE CHA C1A NA 122.751 3.00 -7HE CHA C1A C2A 128.506 3.00 -7HE NA C1A C2A 108.743 1.50 -7HE C1A C2A CAA 126.795 1.50 -7HE C1A C2A C3A 108.632 3.00 -7HE CAA C2A C3A 124.573 2.35 -7HE C2A C3A C4A 108.632 3.00 -7HE C2A C3A CMA 124.573 2.35 -7HE C4A C3A CMA 126.795 1.50 -7HE CHB C4A NA 122.751 3.00 -7HE CHB C4A C3A 128.506 3.00 -7HE NA C4A C3A 108.743 1.50 -7HE C3A CMA HMA1 109.572 1.50 -7HE C3A CMA HMA2 109.572 1.50 -7HE C3A CMA HMA3 109.572 1.50 -7HE HMA1 CMA HMA2 109.322 1.87 -7HE HMA1 CMA HMA3 109.322 1.87 -7HE HMA2 CMA HMA3 109.322 1.87 -7HE C2A CAA HAA1 109.572 1.50 -7HE C2A CAA HAA2 109.572 1.50 -7HE C2A CAA HAA3 109.572 1.50 -7HE HAA1 CAA HAA2 109.322 1.87 -7HE HAA1 CAA HAA3 109.322 1.87 -7HE HAA2 CAA HAA3 109.322 1.87 -7HE C4B NB C1B 105.796 3.00 -7HE CHB C1B NB 122.477 3.00 -7HE CHB C1B C2B 128.232 3.00 -7HE NB C1B C2B 109.291 1.50 -7HE C1B C2B C3B 108.186 3.00 -7HE C1B C2B CMB 126.778 1.50 -7HE C3B C2B CMB 125.036 3.00 -7HE C2B C3B C4B 107.432 3.00 -7HE C2B C3B CAB 125.770 3.00 -7HE C4B C3B CAB 126.798 3.00 -7HE CHC C4B NB 121.757 3.00 -7HE CHC C4B C3B 128.949 3.00 -7HE NB C4B C3B 109.294 2.29 -7HE C2B CMB HMB1 109.572 1.50 -7HE C2B CMB HMB2 109.572 1.50 -7HE C2B CMB HMB3 109.572 1.50 -7HE HMB1 CMB HMB2 109.322 1.87 -7HE HMB1 CMB HMB3 109.322 1.87 -7HE HMB2 CMB HMB3 109.322 1.87 -7HE C3B CAB CBB 127.109 3.00 -7HE C3B CAB HAB 116.019 1.61 -7HE CBB CAB HAB 116.872 2.59 -7HE CAB CBB HBB1 119.970 1.50 -7HE CAB CBB HBB2 119.970 1.50 -7HE HBB1 CBB HBB2 120.061 1.50 -7HE C4C NC C1C 105.796 3.00 -7HE CHC C1C NC 122.477 3.00 -7HE CHC C1C C2C 128.232 3.00 -7HE NC C1C C2C 109.291 1.50 -7HE C1C C2C C3C 108.186 3.00 -7HE C1C C2C CMC 126.778 1.50 -7HE C3C C2C CMC 125.036 3.00 -7HE C2C C3C CAC 125.770 3.00 -7HE C2C C3C C4C 107.432 3.00 -7HE CAC C3C C4C 126.798 3.00 -7HE CHD C4C NC 121.757 3.00 -7HE CHD C4C C3C 128.949 3.00 -7HE NC C4C C3C 109.294 2.29 -7HE C2C CMC HMC1 109.572 1.50 -7HE C2C CMC HMC2 109.572 1.50 -7HE C2C CMC HMC3 109.572 1.50 -7HE HMC1 CMC HMC2 109.322 1.87 -7HE HMC1 CMC HMC3 109.322 1.87 -7HE HMC2 CMC HMC3 109.322 1.87 -7HE C3C CAC CBC 127.109 3.00 -7HE C3C CAC HAC 116.019 1.61 -7HE CBC CAC HAC 116.872 2.59 -7HE CAC CBC HBC1 119.970 1.50 -7HE CAC CBC HBC2 119.970 1.50 -7HE HBC1 CBC HBC2 120.061 1.50 -7HE C1D ND C4D 105.249 3.00 -7HE CHD C1D ND 122.751 3.00 -7HE CHD C1D C2D 128.506 3.00 -7HE ND C1D C2D 108.743 1.50 -7HE C1D C2D CMD 126.624 1.50 -7HE C1D C2D C3D 108.632 3.00 -7HE CMD C2D C3D 124.744 3.00 -7HE C2D C3D CAD 125.990 1.50 -7HE C2D C3D C4D 108.632 3.00 -7HE CAD C3D C4D 125.377 3.00 -7HE CHA C4D ND 122.751 3.00 -7HE CHA C4D C3D 128.506 3.00 -7HE ND C4D C3D 108.743 1.50 -7HE C2D CMD HMD1 109.572 1.50 -7HE C2D CMD HMD2 109.572 1.50 -7HE C2D CMD HMD3 109.572 1.50 -7HE HMD1 CMD HMD2 109.322 1.87 -7HE HMD1 CMD HMD3 109.322 1.87 -7HE HMD2 CMD HMD3 109.322 1.87 -7HE C3D CAD CBD 113.932 3.00 -7HE C3D CAD HAD1 109.001 1.50 -7HE C3D CAD HAD2 109.001 1.50 -7HE CBD CAD HAD1 108.631 1.50 -7HE CBD CAD HAD2 108.631 1.50 -7HE HAD1 CAD HAD2 107.419 2.31 -7HE CAD CBD CGD 114.716 3.00 -7HE CAD CBD HBD1 108.790 1.50 -7HE CAD CBD HBD2 108.790 1.50 -7HE CGD CBD HBD1 108.586 1.50 -7HE CGD CBD HBD2 108.586 1.50 -7HE HBD1 CBD HBD2 107.505 1.50 -7HE CBD CGD O1D 117.968 3.00 -7HE CBD CGD O2D 117.968 3.00 -7HE O1D CGD O2D 124.063 1.82 -7HE NA FE ND 89.772 6.92 -7HE NA FE NB 89.772 6.92 -7HE NA FE NC 172.479 12.514 -7HE ND FE NB 172.479 12.514 -7HE ND FE NC 89.772 6.92 -7HE NB FE NC 89.772 6.92 +7HE FE ND C1D 127.3755 5.0 +7HE FE ND C4D 127.3755 5.0 +7HE FE NC C4C 127.1020 5.0 +7HE FE NC C1C 127.1020 5.0 +7HE FE NA C1A 127.3755 5.0 +7HE FE NA C4A 127.3755 5.0 +7HE FE NB C4B 127.1020 5.0 +7HE FE NB C1B 127.1020 5.0 +7HE C4D CHA C1A 124.237 3.00 +7HE C4D CHA HHA 117.882 3.00 +7HE C1A CHA HHA 117.882 3.00 +7HE C4A CHB C1B 124.237 3.00 +7HE C4A CHB HHB 117.882 3.00 +7HE C1B CHB HHB 117.882 3.00 +7HE C1C CHC C4B 124.237 3.00 +7HE C1C CHC HHC 117.882 3.00 +7HE C4B CHC HHC 117.882 3.00 +7HE C1D CHD C4C 124.237 3.00 +7HE C1D CHD HHD 117.882 3.00 +7HE C4C CHD HHD 117.882 3.00 +7HE C1A NA C4A 105.249 3.00 +7HE CHA C1A NA 122.751 3.00 +7HE CHA C1A C2A 128.506 3.00 +7HE NA C1A C2A 108.743 1.50 +7HE C1A C2A CAA 126.795 1.50 +7HE C1A C2A C3A 108.632 3.00 +7HE CAA C2A C3A 124.573 2.35 +7HE C2A C3A C4A 108.632 3.00 +7HE C2A C3A CMA 124.573 2.35 +7HE C4A C3A CMA 126.795 1.50 +7HE CHB C4A NA 122.751 3.00 +7HE CHB C4A C3A 128.506 3.00 +7HE NA C4A C3A 108.743 1.50 +7HE C3A CMA HMA1 109.572 1.50 +7HE C3A CMA HMA2 109.572 1.50 +7HE C3A CMA HMA3 109.572 1.50 +7HE HMA1 CMA HMA2 109.322 1.87 +7HE HMA1 CMA HMA3 109.322 1.87 +7HE HMA2 CMA HMA3 109.322 1.87 +7HE C2A CAA HAA1 109.572 1.50 +7HE C2A CAA HAA2 109.572 1.50 +7HE C2A CAA HAA3 109.572 1.50 +7HE HAA1 CAA HAA2 109.322 1.87 +7HE HAA1 CAA HAA3 109.322 1.87 +7HE HAA2 CAA HAA3 109.322 1.87 +7HE C4B NB C1B 105.796 3.00 +7HE CHB C1B NB 122.477 3.00 +7HE CHB C1B C2B 128.232 3.00 +7HE NB C1B C2B 109.291 1.50 +7HE C1B C2B C3B 108.186 3.00 +7HE C1B C2B CMB 126.778 1.50 +7HE C3B C2B CMB 125.036 3.00 +7HE C2B C3B C4B 107.432 3.00 +7HE C2B C3B CAB 125.770 3.00 +7HE C4B C3B CAB 126.798 3.00 +7HE CHC C4B NB 121.757 3.00 +7HE CHC C4B C3B 128.949 3.00 +7HE NB C4B C3B 109.294 2.29 +7HE C2B CMB HMB1 109.572 1.50 +7HE C2B CMB HMB2 109.572 1.50 +7HE C2B CMB HMB3 109.572 1.50 +7HE HMB1 CMB HMB2 109.322 1.87 +7HE HMB1 CMB HMB3 109.322 1.87 +7HE HMB2 CMB HMB3 109.322 1.87 +7HE C3B CAB CBB 127.109 3.00 +7HE C3B CAB HAB 116.019 1.61 +7HE CBB CAB HAB 116.872 2.59 +7HE CAB CBB HBB1 119.970 1.50 +7HE CAB CBB HBB2 119.970 1.50 +7HE HBB1 CBB HBB2 120.061 1.50 +7HE C4C NC C1C 105.796 3.00 +7HE CHC C1C NC 122.477 3.00 +7HE CHC C1C C2C 128.232 3.00 +7HE NC C1C C2C 109.291 1.50 +7HE C1C C2C C3C 108.186 3.00 +7HE C1C C2C CMC 126.778 1.50 +7HE C3C C2C CMC 125.036 3.00 +7HE C2C C3C CAC 125.770 3.00 +7HE C2C C3C C4C 107.432 3.00 +7HE CAC C3C C4C 126.798 3.00 +7HE CHD C4C NC 121.757 3.00 +7HE CHD C4C C3C 128.949 3.00 +7HE NC C4C C3C 109.294 2.29 +7HE C2C CMC HMC1 109.572 1.50 +7HE C2C CMC HMC2 109.572 1.50 +7HE C2C CMC HMC3 109.572 1.50 +7HE HMC1 CMC HMC2 109.322 1.87 +7HE HMC1 CMC HMC3 109.322 1.87 +7HE HMC2 CMC HMC3 109.322 1.87 +7HE C3C CAC CBC 127.109 3.00 +7HE C3C CAC HAC 116.019 1.61 +7HE CBC CAC HAC 116.872 2.59 +7HE CAC CBC HBC1 119.970 1.50 +7HE CAC CBC HBC2 119.970 1.50 +7HE HBC1 CBC HBC2 120.061 1.50 +7HE C1D ND C4D 105.249 3.00 +7HE CHD C1D ND 122.751 3.00 +7HE CHD C1D C2D 128.506 3.00 +7HE ND C1D C2D 108.743 1.50 +7HE C1D C2D CMD 126.624 1.50 +7HE C1D C2D C3D 108.632 3.00 +7HE CMD C2D C3D 124.744 3.00 +7HE C2D C3D CAD 125.990 1.50 +7HE C2D C3D C4D 108.632 3.00 +7HE CAD C3D C4D 125.377 3.00 +7HE CHA C4D ND 122.751 3.00 +7HE CHA C4D C3D 128.506 3.00 +7HE ND C4D C3D 108.743 1.50 +7HE C2D CMD HMD1 109.572 1.50 +7HE C2D CMD HMD2 109.572 1.50 +7HE C2D CMD HMD3 109.572 1.50 +7HE HMD1 CMD HMD2 109.322 1.87 +7HE HMD1 CMD HMD3 109.322 1.87 +7HE HMD2 CMD HMD3 109.322 1.87 +7HE C3D CAD CBD 113.932 3.00 +7HE C3D CAD HAD1 109.001 1.50 +7HE C3D CAD HAD2 109.001 1.50 +7HE CBD CAD HAD1 108.631 1.50 +7HE CBD CAD HAD2 108.631 1.50 +7HE HAD1 CAD HAD2 107.419 2.31 +7HE CAD CBD CGD 114.716 3.00 +7HE CAD CBD HBD1 108.790 1.50 +7HE CAD CBD HBD2 108.790 1.50 +7HE CGD CBD HBD1 108.586 1.50 +7HE CGD CBD HBD2 108.586 1.50 +7HE HBD1 CBD HBD2 107.505 1.50 +7HE CBD CGD O1D 117.968 3.00 +7HE CBD CGD O2D 117.968 3.00 +7HE O1D CGD O2D 124.063 1.82 +7HE NA FE ND 89.77 6.92 +7HE NA FE NB 89.77 6.92 +7HE NA FE NC 172.48 12.51 +7HE ND FE NB 172.48 12.51 +7HE ND FE NC 89.77 6.92 +7HE NB FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -476,76 +483,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7HE sp2_sp2_57 C3D C4D CHA C1A 180.000 5.0 2 -7HE sp2_sp2_60 ND C4D CHA HHA 180.000 5.0 2 -7HE sp2_sp2_61 C2A C1A CHA C4D 180.000 5.0 2 -7HE sp2_sp2_64 NA C1A CHA HHA 180.000 5.0 2 -7HE const_91 C2B C1B NB C4B 0.000 0.0 1 -7HE const_15 C3B C4B NB C1B 0.000 0.0 1 -7HE const_25 NB C1B C2B C3B 0.000 0.0 1 -7HE const_28 CHB C1B C2B CMB 0.000 0.0 1 -7HE const_21 C1B C2B C3B C4B 0.000 0.0 1 -7HE const_24 CMB C2B C3B CAB 0.000 0.0 1 -7HE sp2_sp3_13 C1B C2B CMB HMB1 150.000 20.0 6 -7HE const_17 C2B C3B C4B NB 0.000 0.0 1 -7HE const_20 CAB C3B C4B CHC 0.000 0.0 1 -7HE sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -7HE sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -7HE sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -7HE sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -7HE const_101 C2C C1C NC C4C 0.000 0.0 1 -7HE const_29 C3C C4C NC C1C 0.000 0.0 1 -7HE sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -7HE sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -7HE sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -7HE sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -7HE const_39 NC C1C C2C C3C 0.000 0.0 1 -7HE const_42 CHC C1C C2C CMC 0.000 0.0 1 -7HE const_35 C1C C2C C3C C4C 0.000 0.0 1 -7HE const_38 CMC C2C C3C CAC 0.000 0.0 1 -7HE sp2_sp3_19 C1C C2C CMC HMC1 150.000 20.0 6 -7HE const_31 C2C C3C C4C NC 0.000 0.0 1 -7HE const_34 CAC C3C C4C CHD 0.000 0.0 1 -7HE sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -7HE sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -7HE sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -7HE sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -7HE const_43 C2D C1D ND C4D 0.000 0.0 1 -7HE const_111 C3D C4D ND C1D 0.000 0.0 1 -7HE const_45 ND C1D C2D C3D 0.000 0.0 1 -7HE const_48 CHD C1D C2D CMD 0.000 0.0 1 -7HE const_49 C1D C2D C3D C4D 0.000 0.0 1 -7HE const_52 CMD C2D C3D CAD 0.000 0.0 1 -7HE sp2_sp3_25 C1D C2D CMD HMD1 150.000 20.0 6 -7HE sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 -7HE sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 -7HE sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 -7HE sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 -7HE const_53 C2D C3D C4D ND 0.000 0.0 1 -7HE const_56 CAD C3D C4D CHA 0.000 0.0 1 -7HE sp2_sp3_32 C2D C3D CAD CBD -90.000 20.0 6 -7HE sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -7HE sp2_sp3_38 O1D CGD CBD CAD 120.000 20.0 6 -7HE sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 -7HE sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 -7HE sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -7HE sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 -7HE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -7HE const_89 C3A C4A NA C1A 0.000 0.0 1 -7HE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -7HE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -7HE sp2_sp3_1 C1A C2A CAA HAA1 150.000 20.0 6 -7HE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -7HE const_10 CAA C2A C3A CMA 0.000 0.0 1 -7HE const_11 C2A C3A C4A NA 0.000 0.0 1 -7HE const_14 CMA C3A C4A CHB 0.000 0.0 1 -7HE sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +7HE sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +7HE sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +7HE const_0 CHB C1B NB C4B 180.000 0.0 1 +7HE const_1 CHC C4B NB C1B 180.000 0.0 1 +7HE const_2 CHB C1B C2B CMB 0.000 0.0 1 +7HE const_3 CMB C2B C3B CAB 0.000 0.0 1 +7HE sp2_sp3_1 C1B C2B CMB HMB1 150.000 20.0 6 +7HE const_4 CAB C3B C4B CHC 0.000 0.0 1 +7HE sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +7HE sp2_sp2_4 C3B CAB CBB HBB1 180.000 5.0 2 +7HE const_5 CHC C1C NC C4C 180.000 0.0 1 +7HE const_6 CHD C4C NC C1C 180.000 0.0 1 +7HE sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +7HE sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +7HE const_7 CHC C1C C2C CMC 0.000 0.0 1 +7HE const_8 CMC C2C C3C CAC 0.000 0.0 1 +7HE sp2_sp3_2 C1C C2C CMC HMC1 150.000 20.0 6 +7HE const_9 CAC C3C C4C CHD 0.000 0.0 1 +7HE sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +7HE sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +7HE const_10 CHD C1D ND C4D 180.000 0.0 1 +7HE const_11 CHA C4D ND C1D 180.000 0.0 1 +7HE const_12 CHD C1D C2D CMD 0.000 0.0 1 +7HE const_13 CMD C2D C3D CAD 0.000 0.0 1 +7HE sp2_sp3_3 C1D C2D CMD HMD1 150.000 20.0 6 +7HE sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +7HE sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +7HE const_14 CAD C3D C4D CHA 0.000 0.0 1 +7HE sp2_sp3_4 C2D C3D CAD CBD -90.000 20.0 6 +7HE sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +7HE sp2_sp3_5 O1D CGD CBD CAD 120.000 20.0 6 +7HE sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +7HE sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +7HE const_15 CHA C1A NA C4A 180.000 0.0 1 +7HE const_16 CHB C4A NA C1A 180.000 0.0 1 +7HE const_17 CHA C1A C2A CAA 0.000 0.0 1 +7HE sp2_sp3_6 C1A C2A CAA HAA1 150.000 20.0 6 +7HE const_18 CAA C2A C3A CMA 0.000 0.0 1 +7HE const_19 CMA C3A C4A CHB 0.000 0.0 1 +7HE sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +7HE plan-14 FE 0.060 +7HE plan-14 ND 0.060 +7HE plan-14 C1D 0.060 +7HE plan-14 C4D 0.060 +7HE plan-15 FE 0.060 +7HE plan-15 NC 0.060 +7HE plan-15 C4C 0.060 +7HE plan-15 C1C 0.060 +7HE plan-16 FE 0.060 +7HE plan-16 NA 0.060 +7HE plan-16 C1A 0.060 +7HE plan-16 C4A 0.060 +7HE plan-17 FE 0.060 +7HE plan-17 NB 0.060 +7HE plan-17 C4B 0.060 +7HE plan-17 C1B 0.060 7HE plan-1 C1B 0.020 7HE plan-1 C2B 0.020 7HE plan-1 C3B 0.020 @@ -650,14 +649,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7HE acedrg 289 "dictionary generator" -7HE acedrg_database 12 "data source" -7HE rdkit 2019.09.1 "Chemoinformatics tool" -7HE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7HE servalcat 0.4.62 'optimization tool' +7HE acedrg 311 'dictionary generator' +7HE 'acedrg_database' 12 'data source' +7HE rdkit 2019.09.1 'Chemoinformatics tool' +7HE servalcat 0.4.93 'optimization tool' +7HE metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7KI.cif b/7/7KI.cif index 1ad5ac8b90..ae566257e0 100644 --- a/7/7KI.cif +++ b/7/7KI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 7KI 7KI "Co-5-octaethyloxaporphyrinium cation" NON-POLYMER 83 40 . data_comp_7KI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,90 +20,90 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7KI CO1 CO1 CO CO 2.00 -65.476 55.648 -14.623 -7KI C10 C10 C CR5 0 -62.117 58.121 -14.260 -7KI C11 C11 C CR5 0 -61.637 56.959 -13.710 -7KI C12 C12 C CR5 0 -62.675 56.054 -13.720 -7KI C14 C14 C CR5 0 -67.929 58.954 -15.303 -7KI C16 C16 C CR5 0 -65.749 58.602 -15.199 -7KI C19 C19 C C1 0 -64.357 58.758 -15.174 -7KI C21 C21 C CH3 0 -60.563 51.896 -14.490 -7KI C24 C24 C CH2 0 -69.226 51.688 -15.720 -7KI C2 C2 C CR5 0 -69.345 54.232 -15.306 -7KI C3 C3 C CR5 0 -68.413 55.220 -15.040 -7KI N4 N4 N NRD5 -1 -66.352 57.405 -14.965 -7KI C5 C5 C CR5 0 -62.950 52.436 -13.876 -7KI C7 C7 C CR5 0 -64.973 52.674 -14.732 -7KI C8 C8 C CR5 0 -63.350 53.751 -13.788 -7KI C9 C9 C C1 0 -66.230 52.464 -15.304 -7KI C18 C18 C C1 0 -68.626 56.593 -14.862 -7KI C20 C20 C CH2 0 -61.611 51.955 -13.386 -7KI C23 C23 C CH3 0 -64.644 49.462 -13.658 -7KI C26 C26 C CH2 0 -70.835 54.435 -15.417 -7KI C27 C27 C CH3 0 -71.274 54.795 -16.830 -7KI C28 C28 C CH2 0 -69.284 59.596 -15.457 -7KI C29 C29 C CH3 0 -69.856 60.080 -14.131 -7KI C1 C1 C CR5 0 -68.659 53.056 -15.436 -7KI N1 N1 N NRD5 0 -67.169 54.675 -15.030 -7KI C4 C4 C CR5 0 -67.317 53.348 -15.285 -7KI C6 C6 C CR5 0 -63.979 51.751 -14.473 -7KI N2 N2 N NRD5 -1 -64.582 53.899 -14.294 -7KI N3 N3 N NRD5 0 -63.773 56.613 -14.248 -7KI C13 C13 C CR5 0 -63.432 57.880 -14.603 -7KI O1 O1 O O 1 -62.656 54.784 -13.265 -7KI C15 C15 C CR5 0 -66.713 59.573 -15.389 -7KI C17 C17 C CR5 0 -67.691 57.623 -15.015 -7KI C22 C22 C CH2 0 -64.011 50.276 -14.779 -7KI C25 C25 C CH3 0 -69.278 51.371 -17.208 -7KI C30 C30 C CH2 0 -66.451 61.031 -15.669 -7KI C31 C31 C CH3 0 -66.272 61.318 -17.154 -7KI C32 C32 C CH2 0 -61.348 59.400 -14.461 -7KI C33 C33 C CH3 0 -60.706 59.494 -15.837 -7KI C34 C34 C CH2 0 -60.273 56.622 -13.168 -7KI C35 C35 C CH3 0 -60.110 57.010 -11.705 -7KI H1 H1 H H 0 -64.015 59.583 -15.487 -7KI H2 H2 H H 0 -59.722 51.564 -14.124 -7KI H3 H3 H H 0 -60.426 52.788 -14.858 -7KI H4 H4 H H 0 -60.868 51.297 -15.197 -7KI H5 H5 H H 0 -68.675 51.008 -15.270 -7KI H6 H6 H H 0 -70.135 51.621 -15.347 -7KI H7 H7 H H 0 -66.392 51.600 -15.654 -7KI H8 H8 H H 0 -69.524 56.866 -14.742 -7KI H9 H9 H H 0 -61.292 52.559 -12.676 -7KI H10 H10 H H 0 -61.712 51.058 -12.991 -7KI H11 H11 H H 0 -64.640 48.518 -13.898 -7KI H12 H12 H H 0 -65.563 49.757 -13.520 -7KI H13 H13 H H 0 -64.136 49.590 -12.835 -7KI H14 H14 H H 0 -71.304 53.616 -15.137 -7KI H15 H15 H H 0 -71.113 55.154 -14.805 -7KI H16 H16 H H 0 -72.241 54.919 -16.849 -7KI H17 H17 H H 0 -71.028 54.078 -17.442 -7KI H18 H18 H H 0 -70.836 55.621 -17.107 -7KI H19 H19 H H 0 -69.909 58.948 -15.855 -7KI H20 H20 H H 0 -69.220 60.360 -16.075 -7KI H21 H21 H H 0 -70.726 60.492 -14.283 -7KI H22 H22 H H 0 -69.252 60.735 -13.735 -7KI H23 H23 H H 0 -69.956 59.324 -13.524 -7KI H24 H24 H H 0 -63.095 49.951 -14.932 -7KI H25 H25 H H 0 -64.521 50.127 -15.608 -7KI H26 H26 H H 0 -69.650 50.480 -17.340 -7KI H27 H27 H H 0 -68.377 51.404 -17.580 -7KI H28 H28 H H 0 -69.838 52.026 -17.663 -7KI H29 H29 H H 0 -67.198 61.573 -15.327 -7KI H30 H30 H H 0 -65.639 61.313 -15.190 -7KI H31 H31 H H 0 -66.112 62.270 -17.285 -7KI H32 H32 H H 0 -67.078 61.055 -17.636 -7KI H33 H33 H H 0 -65.512 60.812 -17.494 -7KI H34 H34 H H 0 -61.956 60.165 -14.341 -7KI H35 H35 H H 0 -60.645 59.472 -13.775 -7KI H36 H36 H H 0 -60.238 60.346 -15.922 -7KI H37 H37 H H 0 -61.396 59.434 -16.524 -7KI H38 H38 H H 0 -60.070 58.764 -15.952 -7KI H39 H39 H H 0 -59.587 57.085 -13.701 -7KI H40 H40 H H 0 -60.120 55.654 -13.260 -7KI H41 H41 H H 0 -59.208 56.787 -11.407 -7KI H42 H42 H H 0 -60.758 56.522 -11.164 -7KI H43 H43 H H 0 -60.258 57.968 -11.602 +7KI CO1 CO1 CO CO 2.00 -65.515 55.587 -14.672 +7KI C10 C10 C CR5 0 -62.214 58.144 -14.003 +7KI C11 C11 C CR5 0 -61.624 56.931 -13.798 +7KI C12 C12 C CR5 0 -62.596 55.978 -13.992 +7KI C14 C14 C CR5 0 -67.980 58.921 -15.462 +7KI C16 C16 C CR5 0 -65.858 58.612 -14.929 +7KI C19 C19 C C1 0 -64.516 58.828 -14.619 +7KI C21 C21 C CH3 0 -60.754 51.507 -14.761 +7KI C24 C24 C CH2 0 -69.378 51.586 -15.433 +7KI C2 C2 C CR5 0 -69.390 54.156 -15.556 +7KI C3 C3 C CR5 0 -68.442 55.149 -15.379 +7KI N4 N4 N NRD5 -1 -66.417 57.367 -15.003 +7KI C5 C5 C CR5 0 -62.981 52.318 -13.901 +7KI C7 C7 C CR5 0 -65.102 52.568 -14.439 +7KI C8 C8 C CR5 0 -63.281 53.652 -14.043 +7KI C9 C9 C C1 0 -66.433 52.325 -14.753 +7KI C18 C18 C C1 0 -68.637 56.525 -15.496 +7KI C20 C20 C CH2 0 -61.603 51.829 -13.540 +7KI C23 C23 C CH3 0 -64.748 49.623 -12.758 +7KI C26 C26 C CH2 0 -70.839 54.364 -15.925 +7KI C27 C27 C CH3 0 -71.057 54.435 -17.430 +7KI C28 C28 C CH2 0 -69.302 59.559 -15.810 +7KI C29 C29 C CH3 0 -70.170 59.818 -14.586 +7KI C1 C1 C CR5 0 -68.763 52.961 -15.345 +7KI N1 N1 N NRD5 1 -67.237 54.595 -15.059 +7KI C4 C4 C CR5 0 -67.443 53.244 -15.042 +7KI C6 C6 C CR5 0 -64.130 51.627 -14.156 +7KI N2 N2 N NRD5 -1 -64.574 53.824 -14.370 +7KI N3 N3 N NRD5 1 -63.771 56.547 -14.315 +7KI C13 C13 C CR5 0 -63.534 57.890 -14.325 +7KI O1 O1 O O 1 -62.394 54.651 -13.874 +7KI C15 C15 C CR5 0 -66.810 59.576 -15.205 +7KI C17 C17 C CR5 0 -67.726 57.567 -15.329 +7KI C22 C22 C CH2 0 -64.280 50.128 -14.116 +7KI C25 C25 C CH3 0 -69.229 50.962 -16.813 +7KI C30 C30 C CH2 0 -66.594 61.069 -15.229 +7KI C31 C31 C CH3 0 -66.122 61.571 -16.587 +7KI C32 C32 C CH2 0 -61.531 59.483 -13.901 +7KI C33 C33 C CH3 0 -60.994 59.970 -15.239 +7KI C34 C34 C CH2 0 -60.207 56.581 -13.425 +7KI C35 C35 C CH3 0 -59.978 56.580 -11.920 +7KI H1 H1 H H 0 -64.229 59.729 -14.621 +7KI H2 H2 H H 0 -59.883 51.175 -14.475 +7KI H3 H3 H H 0 -60.632 52.314 -15.295 +7KI H4 H4 H H 0 -61.199 50.827 -15.299 +7KI H5 H5 H H 0 -68.953 50.995 -14.770 +7KI H6 H6 H H 0 -70.334 51.633 -15.206 +7KI H7 H7 H H 0 -66.682 51.413 -14.778 +7KI H8 H8 H H 0 -69.515 56.792 -15.721 +7KI H9 H9 H H 0 -61.145 52.517 -13.005 +7KI H10 H10 H H 0 -61.680 51.021 -12.981 +7KI H11 H11 H H 0 -64.837 48.652 -12.784 +7KI H12 H12 H H 0 -65.611 50.021 -12.541 +7KI H13 H13 H H 0 -64.096 49.870 -12.076 +7KI H14 H14 H H 0 -71.384 53.632 -15.559 +7KI H15 H15 H H 0 -71.164 55.198 -15.517 +7KI H16 H16 H H 0 -72.003 54.579 -17.616 +7KI H17 H17 H H 0 -70.770 53.600 -17.842 +7KI H18 H18 H H 0 -70.539 55.174 -17.800 +7KI H19 H19 H H 0 -69.795 58.974 -16.431 +7KI H20 H20 H H 0 -69.146 60.412 -16.276 +7KI H21 H21 H H 0 -71.010 60.229 -14.862 +7KI H22 H22 H H 0 -69.702 60.417 -13.975 +7KI H23 H23 H H 0 -70.355 58.975 -14.133 +7KI H24 H24 H H 0 -63.419 49.704 -14.335 +7KI H25 H25 H H 0 -64.929 49.847 -14.801 +7KI H26 H26 H H 0 -69.639 50.077 -16.818 +7KI H27 H27 H H 0 -68.282 50.881 -17.034 +7KI H28 H28 H H 0 -69.668 51.525 -17.476 +7KI H29 H29 H H 0 -67.432 61.528 -14.993 +7KI H30 H30 H H 0 -65.926 61.314 -14.549 +7KI H31 H31 H H 0 -65.993 62.537 -16.550 +7KI H32 H32 H H 0 -66.791 61.359 -17.263 +7KI H33 H33 H H 0 -65.279 61.141 -16.819 +7KI H34 H34 H H 0 -62.168 60.148 -13.552 +7KI H35 H35 H H 0 -60.786 59.425 -13.260 +7KI H36 H36 H H 0 -60.571 60.841 -15.124 +7KI H37 H37 H H 0 -61.728 60.049 -15.876 +7KI H38 H38 H H 0 -60.337 59.334 -15.578 +7KI H39 H39 H H 0 -59.591 57.226 -13.842 +7KI H40 H40 H H 0 -59.989 55.689 -13.781 +7KI H41 H41 H H 0 -59.045 56.366 -11.732 +7KI H42 H42 H H 0 -60.552 55.912 -11.503 +7KI H43 H43 H H 0 -60.188 57.460 -11.557 loop_ _chem_comp_acedrg.comp_id @@ -204,10 +203,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7KI N1 CO1 SING n 1.95 0.03 1.95 0.03 -7KI N4 CO1 SING n 1.95 0.03 1.95 0.03 -7KI CO1 N2 SING n 1.95 0.03 1.95 0.03 -7KI CO1 N3 SING n 1.95 0.03 1.95 0.03 +7KI N1 CO1 SINGLE n 1.95 0.03 1.95 0.03 +7KI N4 CO1 SINGLE n 1.95 0.03 1.95 0.03 +7KI CO1 N2 SINGLE n 1.95 0.03 1.95 0.03 +7KI CO1 N3 SINGLE n 1.95 0.03 1.95 0.03 7KI C26 C27 SINGLE n 1.522 0.0170 1.522 0.0170 7KI C24 C25 SINGLE n 1.522 0.0170 1.522 0.0170 7KI C30 C31 SINGLE n 1.522 0.0170 1.522 0.0170 @@ -303,170 +302,178 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7KI C13 C10 C32 125.877 3.00 -7KI C13 C10 C11 108.909 3.00 -7KI C32 C10 C11 125.214 3.00 -7KI C10 C11 C12 107.614 3.00 -7KI C10 C11 C34 127.742 3.00 -7KI C12 C11 C34 124.644 3.00 -7KI N3 C12 C11 109.223 1.50 -7KI N3 C12 O1 121.559 3.00 -7KI C11 C12 O1 129.217 3.00 -7KI C28 C14 C17 125.898 3.00 -7KI C28 C14 C15 125.469 3.00 -7KI C17 C14 C15 108.632 3.00 -7KI C15 C16 N4 108.743 1.50 -7KI C15 C16 C19 128.506 3.00 -7KI N4 C16 C19 122.751 3.00 -7KI C16 C19 C13 124.237 3.00 -7KI C16 C19 H1 117.882 3.00 -7KI C13 C19 H1 117.882 3.00 -7KI C20 C21 H2 109.532 1.50 -7KI C20 C21 H3 109.532 1.50 -7KI C20 C21 H4 109.532 1.50 -7KI H2 C21 H3 109.323 2.47 -7KI H2 C21 H4 109.323 2.47 -7KI H3 C21 H4 109.323 2.47 -7KI C25 C24 C1 112.705 1.50 -7KI C25 C24 H5 108.996 1.50 -7KI C25 C24 H6 108.996 1.50 -7KI C1 C24 H5 109.068 1.50 -7KI C1 C24 H6 109.068 1.50 -7KI H5 C24 H6 107.849 1.50 -7KI C26 C2 C3 125.898 3.00 -7KI C26 C2 C1 125.469 3.00 -7KI C3 C2 C1 108.632 3.00 -7KI C18 C3 C2 128.506 3.00 -7KI C18 C3 N1 122.751 3.00 -7KI C2 C3 N1 108.743 1.50 -7KI C17 N4 C16 105.249 3.00 -7KI C6 C5 C8 107.614 3.00 -7KI C6 C5 C20 127.742 3.00 -7KI C8 C5 C20 124.644 3.00 -7KI C9 C7 N2 122.613 3.00 -7KI C9 C7 C6 128.361 3.00 -7KI N2 C7 C6 109.020 1.50 -7KI N2 C8 C5 109.223 1.50 -7KI N2 C8 O1 121.559 3.00 -7KI C5 C8 O1 129.217 3.00 -7KI C4 C9 C7 124.237 3.00 -7KI C4 C9 H7 117.882 3.00 -7KI C7 C9 H7 117.882 3.00 -7KI C17 C18 C3 124.237 3.00 -7KI C17 C18 H8 117.882 3.00 -7KI C3 C18 H8 117.882 3.00 -7KI C21 C20 C5 112.766 1.50 -7KI C21 C20 H9 108.996 1.50 -7KI C21 C20 H10 108.996 1.50 -7KI C5 C20 H9 109.035 1.50 -7KI C5 C20 H10 109.035 1.50 -7KI H9 C20 H10 107.849 1.50 -7KI C22 C23 H11 109.532 1.50 -7KI C22 C23 H12 109.532 1.50 -7KI C22 C23 H13 109.532 1.50 -7KI H11 C23 H12 109.323 2.47 -7KI H11 C23 H13 109.323 2.47 -7KI H12 C23 H13 109.323 2.47 -7KI C27 C26 C2 112.705 1.50 -7KI C27 C26 H14 108.996 1.50 -7KI C27 C26 H15 108.996 1.50 -7KI C2 C26 H14 109.068 1.50 -7KI C2 C26 H15 109.068 1.50 -7KI H14 C26 H15 107.849 1.50 -7KI C26 C27 H16 109.532 1.50 -7KI C26 C27 H17 109.532 1.50 -7KI C26 C27 H18 109.532 1.50 -7KI H16 C27 H17 109.323 2.47 -7KI H16 C27 H18 109.323 2.47 -7KI H17 C27 H18 109.323 2.47 -7KI C14 C28 C29 112.705 1.50 -7KI C14 C28 H19 109.068 1.50 -7KI C14 C28 H20 109.068 1.50 -7KI C29 C28 H19 108.996 1.50 -7KI C29 C28 H20 108.996 1.50 -7KI H19 C28 H20 107.849 1.50 -7KI C28 C29 H21 109.532 1.50 -7KI C28 C29 H22 109.532 1.50 -7KI C28 C29 H23 109.532 1.50 -7KI H21 C29 H22 109.323 2.47 -7KI H21 C29 H23 109.323 2.47 -7KI H22 C29 H23 109.323 2.47 -7KI C2 C1 C24 125.469 3.00 -7KI C2 C1 C4 108.632 3.00 -7KI C24 C1 C4 125.898 3.00 -7KI C3 N1 C4 105.249 3.00 -7KI C1 C4 N1 108.743 1.50 -7KI C1 C4 C9 128.506 3.00 -7KI N1 C4 C9 122.751 3.00 -7KI C7 C6 C22 125.877 3.00 -7KI C7 C6 C5 108.909 3.00 -7KI C22 C6 C5 125.214 3.00 -7KI C7 N2 C8 105.234 2.48 -7KI C13 N3 C12 105.234 2.48 -7KI C19 C13 N3 122.613 3.00 -7KI C19 C13 C10 128.361 3.00 -7KI N3 C13 C10 109.020 1.50 -7KI C8 O1 C12 121.813 3.00 -7KI C14 C15 C30 125.469 3.00 -7KI C14 C15 C16 108.632 3.00 -7KI C30 C15 C16 125.898 3.00 -7KI C14 C17 C18 128.506 3.00 -7KI C14 C17 N4 108.743 1.50 -7KI C18 C17 N4 122.751 3.00 -7KI C6 C22 C23 112.705 1.50 -7KI C6 C22 H24 109.068 1.50 -7KI C6 C22 H25 109.068 1.50 -7KI C23 C22 H24 108.996 1.50 -7KI C23 C22 H25 108.996 1.50 -7KI H24 C22 H25 107.849 1.50 -7KI C24 C25 H26 109.532 1.50 -7KI C24 C25 H27 109.532 1.50 -7KI C24 C25 H28 109.532 1.50 -7KI H26 C25 H27 109.323 2.47 -7KI H26 C25 H28 109.323 2.47 -7KI H27 C25 H28 109.323 2.47 -7KI C31 C30 C15 112.705 1.50 -7KI C31 C30 H29 108.996 1.50 -7KI C31 C30 H30 108.996 1.50 -7KI C15 C30 H29 109.068 1.50 -7KI C15 C30 H30 109.068 1.50 -7KI H29 C30 H30 107.849 1.50 -7KI C30 C31 H31 109.532 1.50 -7KI C30 C31 H32 109.532 1.50 -7KI C30 C31 H33 109.532 1.50 -7KI H31 C31 H32 109.323 2.47 -7KI H31 C31 H33 109.323 2.47 -7KI H32 C31 H33 109.323 2.47 -7KI C33 C32 C10 112.705 1.50 -7KI C33 C32 H34 108.996 1.50 -7KI C33 C32 H35 108.996 1.50 -7KI C10 C32 H34 109.068 1.50 -7KI C10 C32 H35 109.068 1.50 -7KI H34 C32 H35 107.849 1.50 -7KI C32 C33 H36 109.532 1.50 -7KI C32 C33 H37 109.532 1.50 -7KI C32 C33 H38 109.532 1.50 -7KI H36 C33 H37 109.323 2.47 -7KI H36 C33 H38 109.323 2.47 -7KI H37 C33 H38 109.323 2.47 -7KI C11 C34 C35 112.766 1.50 -7KI C11 C34 H39 109.035 1.50 -7KI C11 C34 H40 109.035 1.50 -7KI C35 C34 H39 108.996 1.50 -7KI C35 C34 H40 108.996 1.50 -7KI H39 C34 H40 107.849 1.50 -7KI C34 C35 H41 109.532 1.50 -7KI C34 C35 H42 109.532 1.50 -7KI C34 C35 H43 109.532 1.50 -7KI H41 C35 H42 109.323 2.47 -7KI H41 C35 H43 109.323 2.47 -7KI H42 C35 H43 109.323 2.47 -7KI N1 CO1 N4 90.035 6.162 -7KI N1 CO1 N3 180.0 9.667 -7KI N1 CO1 N2 90.035 6.162 -7KI N4 CO1 N3 90.035 6.162 -7KI N4 CO1 N2 180.0 9.667 -7KI N3 CO1 N2 90.035 6.162 +7KI CO1 N1 C3 127.3755 5.0 +7KI CO1 N1 C4 127.3755 5.0 +7KI CO1 N4 C17 127.3755 5.0 +7KI CO1 N4 C16 127.3755 5.0 +7KI CO1 N2 C7 127.3830 5.0 +7KI CO1 N2 C8 127.3830 5.0 +7KI CO1 N3 C13 127.3830 5.0 +7KI CO1 N3 C12 127.3830 5.0 +7KI C13 C10 C32 125.877 3.00 +7KI C13 C10 C11 108.909 3.00 +7KI C32 C10 C11 125.214 3.00 +7KI C10 C11 C12 107.614 3.00 +7KI C10 C11 C34 127.742 3.00 +7KI C12 C11 C34 124.644 3.00 +7KI N3 C12 C11 109.223 1.50 +7KI N3 C12 O1 121.559 3.00 +7KI C11 C12 O1 129.217 3.00 +7KI C28 C14 C17 125.898 3.00 +7KI C28 C14 C15 125.469 3.00 +7KI C17 C14 C15 108.632 3.00 +7KI C15 C16 N4 108.743 1.50 +7KI C15 C16 C19 128.506 3.00 +7KI N4 C16 C19 122.751 3.00 +7KI C16 C19 C13 124.237 3.00 +7KI C16 C19 H1 117.882 3.00 +7KI C13 C19 H1 117.882 3.00 +7KI C20 C21 H2 109.532 1.50 +7KI C20 C21 H3 109.532 1.50 +7KI C20 C21 H4 109.532 1.50 +7KI H2 C21 H3 109.323 2.47 +7KI H2 C21 H4 109.323 2.47 +7KI H3 C21 H4 109.323 2.47 +7KI C25 C24 C1 112.705 1.50 +7KI C25 C24 H5 108.996 1.50 +7KI C25 C24 H6 108.996 1.50 +7KI C1 C24 H5 109.068 1.50 +7KI C1 C24 H6 109.068 1.50 +7KI H5 C24 H6 107.849 1.50 +7KI C26 C2 C3 125.898 3.00 +7KI C26 C2 C1 125.469 3.00 +7KI C3 C2 C1 108.632 3.00 +7KI C18 C3 C2 128.506 3.00 +7KI C18 C3 N1 122.751 3.00 +7KI C2 C3 N1 108.743 1.50 +7KI C17 N4 C16 105.249 3.00 +7KI C6 C5 C8 107.614 3.00 +7KI C6 C5 C20 127.742 3.00 +7KI C8 C5 C20 124.644 3.00 +7KI C9 C7 N2 122.613 3.00 +7KI C9 C7 C6 128.361 3.00 +7KI N2 C7 C6 109.020 1.50 +7KI N2 C8 C5 109.223 1.50 +7KI N2 C8 O1 121.559 3.00 +7KI C5 C8 O1 129.217 3.00 +7KI C4 C9 C7 124.237 3.00 +7KI C4 C9 H7 117.882 3.00 +7KI C7 C9 H7 117.882 3.00 +7KI C17 C18 C3 124.237 3.00 +7KI C17 C18 H8 117.882 3.00 +7KI C3 C18 H8 117.882 3.00 +7KI C21 C20 C5 112.766 1.50 +7KI C21 C20 H9 108.996 1.50 +7KI C21 C20 H10 108.996 1.50 +7KI C5 C20 H9 109.035 1.50 +7KI C5 C20 H10 109.035 1.50 +7KI H9 C20 H10 107.849 1.50 +7KI C22 C23 H11 109.532 1.50 +7KI C22 C23 H12 109.532 1.50 +7KI C22 C23 H13 109.532 1.50 +7KI H11 C23 H12 109.323 2.47 +7KI H11 C23 H13 109.323 2.47 +7KI H12 C23 H13 109.323 2.47 +7KI C27 C26 C2 112.705 1.50 +7KI C27 C26 H14 108.996 1.50 +7KI C27 C26 H15 108.996 1.50 +7KI C2 C26 H14 109.068 1.50 +7KI C2 C26 H15 109.068 1.50 +7KI H14 C26 H15 107.849 1.50 +7KI C26 C27 H16 109.532 1.50 +7KI C26 C27 H17 109.532 1.50 +7KI C26 C27 H18 109.532 1.50 +7KI H16 C27 H17 109.323 2.47 +7KI H16 C27 H18 109.323 2.47 +7KI H17 C27 H18 109.323 2.47 +7KI C14 C28 C29 112.705 1.50 +7KI C14 C28 H19 109.068 1.50 +7KI C14 C28 H20 109.068 1.50 +7KI C29 C28 H19 108.996 1.50 +7KI C29 C28 H20 108.996 1.50 +7KI H19 C28 H20 107.849 1.50 +7KI C28 C29 H21 109.532 1.50 +7KI C28 C29 H22 109.532 1.50 +7KI C28 C29 H23 109.532 1.50 +7KI H21 C29 H22 109.323 2.47 +7KI H21 C29 H23 109.323 2.47 +7KI H22 C29 H23 109.323 2.47 +7KI C2 C1 C24 125.469 3.00 +7KI C2 C1 C4 108.632 3.00 +7KI C24 C1 C4 125.898 3.00 +7KI C3 N1 C4 105.249 3.00 +7KI C1 C4 N1 108.743 1.50 +7KI C1 C4 C9 128.506 3.00 +7KI N1 C4 C9 122.751 3.00 +7KI C7 C6 C22 125.877 3.00 +7KI C7 C6 C5 108.909 3.00 +7KI C22 C6 C5 125.214 3.00 +7KI C7 N2 C8 105.234 2.48 +7KI C13 N3 C12 105.234 2.48 +7KI C19 C13 N3 122.613 3.00 +7KI C19 C13 C10 128.361 3.00 +7KI N3 C13 C10 109.020 1.50 +7KI C8 O1 C12 121.813 3.00 +7KI C14 C15 C30 125.469 3.00 +7KI C14 C15 C16 108.632 3.00 +7KI C30 C15 C16 125.898 3.00 +7KI C14 C17 C18 128.506 3.00 +7KI C14 C17 N4 108.743 1.50 +7KI C18 C17 N4 122.751 3.00 +7KI C6 C22 C23 112.705 1.50 +7KI C6 C22 H24 109.068 1.50 +7KI C6 C22 H25 109.068 1.50 +7KI C23 C22 H24 108.996 1.50 +7KI C23 C22 H25 108.996 1.50 +7KI H24 C22 H25 107.849 1.50 +7KI C24 C25 H26 109.532 1.50 +7KI C24 C25 H27 109.532 1.50 +7KI C24 C25 H28 109.532 1.50 +7KI H26 C25 H27 109.323 2.47 +7KI H26 C25 H28 109.323 2.47 +7KI H27 C25 H28 109.323 2.47 +7KI C31 C30 C15 112.705 1.50 +7KI C31 C30 H29 108.996 1.50 +7KI C31 C30 H30 108.996 1.50 +7KI C15 C30 H29 109.068 1.50 +7KI C15 C30 H30 109.068 1.50 +7KI H29 C30 H30 107.849 1.50 +7KI C30 C31 H31 109.532 1.50 +7KI C30 C31 H32 109.532 1.50 +7KI C30 C31 H33 109.532 1.50 +7KI H31 C31 H32 109.323 2.47 +7KI H31 C31 H33 109.323 2.47 +7KI H32 C31 H33 109.323 2.47 +7KI C33 C32 C10 112.705 1.50 +7KI C33 C32 H34 108.996 1.50 +7KI C33 C32 H35 108.996 1.50 +7KI C10 C32 H34 109.068 1.50 +7KI C10 C32 H35 109.068 1.50 +7KI H34 C32 H35 107.849 1.50 +7KI C32 C33 H36 109.532 1.50 +7KI C32 C33 H37 109.532 1.50 +7KI C32 C33 H38 109.532 1.50 +7KI H36 C33 H37 109.323 2.47 +7KI H36 C33 H38 109.323 2.47 +7KI H37 C33 H38 109.323 2.47 +7KI C11 C34 C35 112.766 1.50 +7KI C11 C34 H39 109.035 1.50 +7KI C11 C34 H40 109.035 1.50 +7KI C35 C34 H39 108.996 1.50 +7KI C35 C34 H40 108.996 1.50 +7KI H39 C34 H40 107.849 1.50 +7KI C34 C35 H41 109.532 1.50 +7KI C34 C35 H42 109.532 1.50 +7KI C34 C35 H43 109.532 1.50 +7KI H41 C35 H42 109.323 2.47 +7KI H41 C35 H43 109.323 2.47 +7KI H42 C35 H43 109.323 2.47 +7KI N1 CO1 N4 90.04 6.16 +7KI N1 CO1 N3 180.0 9.67 +7KI N1 CO1 N2 90.04 6.16 +7KI N4 CO1 N3 90.04 6.16 +7KI N4 CO1 N2 180.0 9.67 +7KI N3 CO1 N2 90.04 6.16 loop_ _chem_comp_tor.comp_id @@ -478,122 +485,120 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7KI const_81 C13 C10 C11 C12 0.000 0.0 1 -7KI const_84 C32 C10 C11 C34 0.000 0.0 1 -7KI const_sp2_sp2_1 C11 C10 C13 N3 0.000 0.0 1 -7KI const_sp2_sp2_4 C32 C10 C13 C19 0.000 0.0 1 -7KI sp2_sp3_32 C13 C10 C32 C33 -90.000 20.0 6 -7KI const_17 C14 C17 N4 C16 0.000 0.0 1 -7KI const_85 C6 C5 C8 N2 0.000 0.0 1 -7KI const_88 C20 C5 C8 O1 0.000 0.0 1 -7KI sp2_sp3_38 C6 C5 C20 C21 -90.000 20.0 6 -7KI const_37 C8 C5 C6 C7 0.000 0.0 1 -7KI const_40 C20 C5 C6 C22 0.000 0.0 1 -7KI sp2_sp2_69 C6 C7 C9 C4 180.000 5.0 2 -7KI sp2_sp2_72 N2 C7 C9 H7 180.000 5.0 2 -7KI const_41 C5 C6 C7 N2 0.000 0.0 1 -7KI const_44 C22 C6 C7 C9 0.000 0.0 1 -7KI const_45 C6 C7 N2 C8 0.000 0.0 1 -7KI const_47 C5 C8 N2 C7 0.000 0.0 1 -7KI sp2_sp2_89 N2 C8 O1 C12 180.000 5.0 2 -7KI sp2_sp2_65 C1 C4 C9 C7 180.000 5.0 2 -7KI sp2_sp2_68 N1 C4 C9 H7 180.000 5.0 2 -7KI sp2_sp2_53 C14 C17 C18 C3 180.000 5.0 2 -7KI sp2_sp2_56 N4 C17 C18 H8 180.000 5.0 2 -7KI sp3_sp3_46 C6 C22 C23 H11 180.000 10.0 3 -7KI sp3_sp3_1 C2 C26 C27 H16 180.000 10.0 3 -7KI const_sp2_sp2_9 C10 C11 C12 N3 0.000 0.0 1 -7KI const_12 C34 C11 C12 O1 0.000 0.0 1 -7KI sp2_sp3_44 C10 C11 C34 C35 -90.000 20.0 6 -7KI sp3_sp3_28 C14 C28 C29 H21 180.000 10.0 3 -7KI const_33 C2 C1 C4 N1 0.000 0.0 1 -7KI const_36 C24 C1 C4 C9 0.000 0.0 1 -7KI const_31 C1 C4 N1 C3 0.000 0.0 1 -7KI sp2_sp3_26 C7 C6 C22 C23 -90.000 20.0 6 -7KI const_sp2_sp2_5 C10 C13 N3 C12 0.000 0.0 1 -7KI const_sp2_sp2_7 C11 C12 N3 C13 0.000 0.0 1 -7KI sp2_sp2_91 N3 C12 O1 C8 180.000 5.0 2 -7KI sp2_sp3_20 C14 C15 C30 C31 -90.000 20.0 6 -7KI sp3_sp3_19 C15 C30 C31 H31 180.000 10.0 3 -7KI sp3_sp3_37 C10 C32 C33 H36 180.000 10.0 3 -7KI sp3_sp3_64 C11 C34 C35 H41 180.000 10.0 3 -7KI sp2_sp3_2 C17 C14 C28 C29 -90.000 20.0 6 -7KI const_49 C17 C14 C15 C16 0.000 0.0 1 -7KI const_52 C28 C14 C15 C30 0.000 0.0 1 -7KI const_13 C15 C14 C17 N4 0.000 0.0 1 -7KI const_16 C28 C14 C17 C18 0.000 0.0 1 -7KI const_19 C15 C16 N4 C17 0.000 0.0 1 -7KI const_21 C14 C15 C16 N4 0.000 0.0 1 -7KI const_24 C30 C15 C16 C19 0.000 0.0 1 -7KI sp2_sp2_73 C15 C16 C19 C13 180.000 5.0 2 -7KI sp2_sp2_76 N4 C16 C19 H1 180.000 5.0 2 -7KI sp2_sp2_77 C10 C13 C19 C16 180.000 5.0 2 -7KI sp2_sp2_80 N3 C13 C19 H1 180.000 5.0 2 -7KI sp3_sp3_55 C5 C20 C21 H2 180.000 10.0 3 -7KI sp2_sp3_14 C2 C1 C24 C25 -90.000 20.0 6 -7KI sp3_sp3_10 C1 C24 C25 H26 180.000 10.0 3 -7KI sp2_sp3_8 C3 C2 C26 C27 -90.000 20.0 6 -7KI const_61 C4 C1 C2 C3 0.000 0.0 1 -7KI const_64 C24 C1 C2 C26 0.000 0.0 1 -7KI const_25 C1 C2 C3 N1 0.000 0.0 1 -7KI const_28 C26 C2 C3 C18 0.000 0.0 1 -7KI sp2_sp2_57 C17 C18 C3 C2 180.000 5.0 2 -7KI sp2_sp2_60 H8 C18 C3 N1 180.000 5.0 2 -7KI const_29 C2 C3 N1 C4 0.000 0.0 1 +7KI const_0 C32 C10 C11 C34 0.000 0.0 1 +7KI const_1 C32 C10 C13 C19 0.000 0.0 1 +7KI sp2_sp3_1 C13 C10 C32 C33 -90.000 20.0 6 +7KI const_2 C18 C17 N4 C16 180.000 0.0 1 +7KI const_3 C20 C5 C8 O1 0.000 0.0 1 +7KI sp2_sp3_2 C6 C5 C20 C21 -90.000 20.0 6 +7KI const_4 C20 C5 C6 C22 0.000 0.0 1 +7KI sp2_sp2_1 N2 C7 C9 C4 0.000 5.0 2 +7KI const_5 C22 C6 C7 C9 0.000 0.0 1 +7KI const_6 C9 C7 N2 C8 180.000 0.0 1 +7KI const_7 O1 C8 N2 C7 180.000 0.0 1 +7KI sp2_sp2_2 N2 C8 O1 C12 180.000 5.0 2 +7KI sp2_sp2_3 C1 C4 C9 C7 180.000 5.0 2 +7KI sp2_sp2_4 C14 C17 C18 C3 180.000 5.0 2 +7KI sp3_sp3_1 C6 C22 C23 H11 180.000 10.0 3 +7KI sp3_sp3_2 C2 C26 C27 H16 180.000 10.0 3 +7KI const_8 C34 C11 C12 O1 0.000 0.0 1 +7KI sp2_sp3_3 C10 C11 C34 C35 -90.000 20.0 6 +7KI sp3_sp3_3 C14 C28 C29 H21 180.000 10.0 3 +7KI const_9 C24 C1 C4 C9 0.000 0.0 1 +7KI const_10 C9 C4 N1 C3 180.000 0.0 1 +7KI sp2_sp3_4 C7 C6 C22 C23 -90.000 20.0 6 +7KI const_11 C19 C13 N3 C12 180.000 0.0 1 +7KI const_12 O1 C12 N3 C13 180.000 0.0 1 +7KI sp2_sp2_5 N3 C12 O1 C8 180.000 5.0 2 +7KI sp2_sp3_5 C14 C15 C30 C31 -90.000 20.0 6 +7KI sp3_sp3_4 C15 C30 C31 H31 180.000 10.0 3 +7KI sp3_sp3_5 C10 C32 C33 H36 180.000 10.0 3 +7KI sp3_sp3_6 C11 C34 C35 H41 180.000 10.0 3 +7KI sp2_sp3_6 C17 C14 C28 C29 -90.000 20.0 6 +7KI const_13 C28 C14 C15 C30 0.000 0.0 1 +7KI const_14 C28 C14 C17 C18 0.000 0.0 1 +7KI const_15 C19 C16 N4 C17 180.000 0.0 1 +7KI const_16 C30 C15 C16 C19 0.000 0.0 1 +7KI sp2_sp2_6 C15 C16 C19 C13 180.000 5.0 2 +7KI sp2_sp2_7 N3 C13 C19 C16 0.000 5.0 2 +7KI sp3_sp3_7 C5 C20 C21 H2 180.000 10.0 3 +7KI sp2_sp3_7 C2 C1 C24 C25 -90.000 20.0 6 +7KI sp3_sp3_8 C1 C24 C25 H26 180.000 10.0 3 +7KI sp2_sp3_8 C3 C2 C26 C27 -90.000 20.0 6 +7KI const_17 C24 C1 C2 C26 0.000 0.0 1 +7KI const_18 C26 C2 C3 C18 0.000 0.0 1 +7KI sp2_sp2_8 C17 C18 C3 C2 180.000 5.0 2 +7KI const_19 C18 C3 N1 C4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -7KI plan-1 C10 0.020 -7KI plan-1 C11 0.020 -7KI plan-1 C12 0.020 -7KI plan-1 C13 0.020 -7KI plan-1 C19 0.020 -7KI plan-1 C32 0.020 -7KI plan-1 C34 0.020 -7KI plan-1 N3 0.020 -7KI plan-1 O1 0.020 -7KI plan-2 C14 0.020 -7KI plan-2 C15 0.020 -7KI plan-2 C16 0.020 -7KI plan-2 C17 0.020 -7KI plan-2 C18 0.020 -7KI plan-2 C19 0.020 -7KI plan-2 C28 0.020 -7KI plan-2 C30 0.020 -7KI plan-2 N4 0.020 -7KI plan-3 C20 0.020 -7KI plan-3 C22 0.020 -7KI plan-3 C5 0.020 -7KI plan-3 C6 0.020 -7KI plan-3 C7 0.020 -7KI plan-3 C8 0.020 -7KI plan-3 C9 0.020 -7KI plan-3 N2 0.020 -7KI plan-3 O1 0.020 -7KI plan-4 C1 0.020 -7KI plan-4 C18 0.020 -7KI plan-4 C2 0.020 -7KI plan-4 C24 0.020 -7KI plan-4 C26 0.020 -7KI plan-4 C3 0.020 -7KI plan-4 C4 0.020 -7KI plan-4 C9 0.020 -7KI plan-4 N1 0.020 -7KI plan-5 C13 0.020 -7KI plan-5 C16 0.020 -7KI plan-5 C19 0.020 -7KI plan-5 H1 0.020 -7KI plan-6 C4 0.020 -7KI plan-6 C7 0.020 -7KI plan-6 C9 0.020 -7KI plan-6 H7 0.020 -7KI plan-7 C17 0.020 -7KI plan-7 C18 0.020 -7KI plan-7 C3 0.020 -7KI plan-7 H8 0.020 +7KI plan-8 CO1 0.060 +7KI plan-8 N1 0.060 +7KI plan-8 C3 0.060 +7KI plan-8 C4 0.060 +7KI plan-9 CO1 0.060 +7KI plan-9 N4 0.060 +7KI plan-9 C17 0.060 +7KI plan-9 C16 0.060 +7KI plan-10 CO1 0.060 +7KI plan-10 N2 0.060 +7KI plan-10 C7 0.060 +7KI plan-10 C8 0.060 +7KI plan-11 CO1 0.060 +7KI plan-11 N3 0.060 +7KI plan-11 C13 0.060 +7KI plan-11 C12 0.060 +7KI plan-1 C10 0.020 +7KI plan-1 C11 0.020 +7KI plan-1 C12 0.020 +7KI plan-1 C13 0.020 +7KI plan-1 C19 0.020 +7KI plan-1 C32 0.020 +7KI plan-1 C34 0.020 +7KI plan-1 N3 0.020 +7KI plan-1 O1 0.020 +7KI plan-2 C14 0.020 +7KI plan-2 C15 0.020 +7KI plan-2 C16 0.020 +7KI plan-2 C17 0.020 +7KI plan-2 C18 0.020 +7KI plan-2 C19 0.020 +7KI plan-2 C28 0.020 +7KI plan-2 C30 0.020 +7KI plan-2 N4 0.020 +7KI plan-3 C20 0.020 +7KI plan-3 C22 0.020 +7KI plan-3 C5 0.020 +7KI plan-3 C6 0.020 +7KI plan-3 C7 0.020 +7KI plan-3 C8 0.020 +7KI plan-3 C9 0.020 +7KI plan-3 N2 0.020 +7KI plan-3 O1 0.020 +7KI plan-4 C1 0.020 +7KI plan-4 C18 0.020 +7KI plan-4 C2 0.020 +7KI plan-4 C24 0.020 +7KI plan-4 C26 0.020 +7KI plan-4 C3 0.020 +7KI plan-4 C4 0.020 +7KI plan-4 C9 0.020 +7KI plan-4 N1 0.020 +7KI plan-5 C13 0.020 +7KI plan-5 C16 0.020 +7KI plan-5 C19 0.020 +7KI plan-5 H1 0.020 +7KI plan-6 C4 0.020 +7KI plan-6 C7 0.020 +7KI plan-6 C9 0.020 +7KI plan-6 H7 0.020 +7KI plan-7 C17 0.020 +7KI plan-7 C18 0.020 +7KI plan-7 C3 0.020 +7KI plan-7 H8 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -626,14 +631,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7KI acedrg 289 "dictionary generator" -7KI acedrg_database 12 "data source" -7KI rdkit 2019.09.1 "Chemoinformatics tool" -7KI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7KI servalcat 0.4.62 'optimization tool' +7KI acedrg 311 'dictionary generator' +7KI 'acedrg_database' 12 'data source' +7KI rdkit 2019.09.1 'Chemoinformatics tool' +7KI servalcat 0.4.93 'optimization tool' +7KI metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7MT.cif b/7/7MT.cif index ff96377d32..6c6f84dc34 100644 --- a/7/7MT.cif +++ b/7/7MT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 7MT 7MT Tb-Xo4 NON-POLYMER 52 29 . data_comp_7MT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,59 +20,59 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7MT TB TB TB TB 2.00 43.828 28.264 2.904 -7MT C21 C21 C CR16 0 39.906 30.019 2.321 -7MT C10 C10 C CR6 0 45.404 27.070 4.953 -7MT C11 C11 C CR6 0 42.468 30.780 1.759 -7MT C01 C01 C CH2 0 46.740 28.594 2.360 -7MT C03 C03 C CH2 0 46.004 29.921 2.090 -7MT C04 C04 C CH2 0 45.847 26.492 1.254 -7MT C05 C05 C CH2 0 44.429 26.354 0.714 -7MT C07 C07 C CH2 0 44.091 28.478 -0.650 -7MT C08 C08 C CH2 0 44.950 29.655 -0.224 -7MT C13 C13 C CR16 0 45.449 26.365 6.146 -7MT C14 C14 C CR16 0 44.758 26.847 7.241 -7MT C15 C15 C CR16 0 44.037 28.018 7.122 -7MT C16 C16 C CR6 0 44.033 28.670 5.896 -7MT C18 C18 C C 0 43.266 29.959 5.683 -7MT C19 C19 C CR16 0 41.433 31.676 1.544 -7MT C20 C20 C CR16 0 40.137 31.285 1.824 -7MT C22 C22 C CR6 0 40.991 29.177 2.517 -7MT C24 C24 C C 0 40.804 27.777 3.063 -7MT C29 C29 C CH2 0 43.905 31.148 1.490 -7MT C30 C30 C CH2 0 46.139 26.569 3.735 -7MT N02 N02 N N30 0 45.926 27.343 2.483 -7MT N06 N06 N N31 0 43.736 27.644 0.517 -7MT N09 N09 N N30 0 44.782 29.976 1.228 -7MT N17 N17 N NRD6 0 44.704 28.207 4.828 -7MT N23 N23 N NRD6 0 42.252 29.551 2.249 -7MT O25 O25 O O 0 39.794 27.124 2.705 -7MT O26 O26 O OC -1 41.699 27.367 3.833 -7MT O27 O27 O OC -1 43.336 30.420 4.527 -7MT O28 O28 O O 0 42.625 30.475 6.631 -7MT H211 H211 H H 0 39.039 29.732 2.516 -7MT H012 H012 H H 0 47.247 28.717 3.191 -7MT H011 H011 H H 0 47.405 28.475 1.650 -7MT H031 H031 H H 0 46.661 30.540 1.705 -7MT H032 H032 H H 0 45.771 30.284 2.972 -7MT H042 H042 H H 0 46.406 26.875 0.546 -7MT H041 H041 H H 0 46.198 25.595 1.439 -7MT H051 H051 H H 0 43.906 25.812 1.339 -7MT H052 H052 H H 0 44.458 25.869 -0.138 -7MT H072 H072 H H 0 44.575 27.945 -1.315 -7MT H071 H071 H H 0 43.272 28.810 -1.070 -7MT H081 H081 H H 0 44.715 30.430 -0.776 -7MT H082 H082 H H 0 45.889 29.439 -0.410 -7MT H131 H131 H H 0 45.941 25.577 6.206 -7MT H141 H141 H H 0 44.780 26.381 8.064 -7MT H151 H151 H H 0 43.564 28.361 7.849 -7MT H191 H191 H H 0 41.609 32.526 1.208 -7MT H201 H201 H H 0 39.416 31.880 1.677 -7MT H292 H292 H H 0 44.236 31.676 2.263 -7MT H291 H291 H H 0 43.935 31.792 0.734 -7MT H302 H302 H H 0 45.876 25.621 3.599 -7MT H301 H301 H H 0 47.109 26.529 3.943 -7MT H061 H061 H H 0 42.822 27.472 0.478 +7MT TB TB TB TB 2.00 43.654 27.792 2.659 +7MT C21 C21 C CR16 0 39.823 30.213 1.610 +7MT C10 C10 C CR6 0 45.769 27.351 5.063 +7MT C11 C11 C CR6 0 42.448 30.732 2.150 +7MT C01 C01 C CH2 0 46.935 28.536 2.439 +7MT C03 C03 C CH2 0 46.131 29.837 2.561 +7MT C04 C04 C CH2 0 46.261 26.317 1.429 +7MT C05 C05 C CH2 0 45.571 26.733 0.134 +7MT C07 C07 C CH2 0 44.163 28.796 -0.317 +7MT C08 C08 C CH2 0 44.867 29.958 0.374 +7MT C13 C13 C CR16 0 46.457 27.479 6.259 +7MT C14 C14 C CR16 0 45.877 28.187 7.294 +7MT C15 C15 C CR16 0 44.630 28.751 7.112 +7MT C16 C16 C CR6 0 43.995 28.578 5.888 +7MT C18 C18 C C 0 42.625 29.170 5.616 +7MT C19 C19 C CR16 0 41.584 31.790 1.922 +7MT C20 C20 C CR16 0 40.256 31.524 1.647 +7MT C22 C22 C CR6 0 40.746 29.201 1.849 +7MT C24 C24 C C 0 40.342 27.739 1.826 +7MT C29 C29 C CH2 0 43.910 30.940 2.458 +7MT C30 C30 C CH2 0 46.333 26.593 3.888 +7MT N02 N02 N N30 1 46.151 27.267 2.577 +7MT N06 N06 N N31 1 44.318 27.487 0.349 +7MT N09 N09 N N30 1 44.809 29.914 1.869 +7MT N17 N17 N NRD6 1 44.558 27.897 4.878 +7MT N23 N23 N NRD6 1 42.035 29.457 2.120 +7MT O25 O25 O O 0 39.143 27.439 1.603 +7MT O26 O26 O OC -1 41.248 26.897 2.029 +7MT O27 O27 O OC -1 42.109 28.912 4.504 +7MT O28 O28 O O 0 42.080 29.881 6.496 +7MT H211 H211 H H 0 38.931 30.015 1.426 +7MT H012 H012 H H 0 47.638 28.556 3.124 +7MT H011 H011 H H 0 47.391 28.547 1.571 +7MT H031 H031 H H 0 46.693 30.569 2.229 +7MT H032 H032 H H 0 45.996 29.997 3.519 +7MT H042 H042 H H 0 47.212 26.169 1.235 +7MT H041 H041 H H 0 45.885 25.449 1.690 +7MT H051 H051 H H 0 45.368 25.929 -0.387 +7MT H052 H052 H H 0 46.196 27.272 -0.396 +7MT H072 H072 H H 0 44.494 28.729 -1.237 +7MT H071 H071 H H 0 43.207 29.000 -0.370 +7MT H081 H081 H H 0 44.462 30.793 0.054 +7MT H082 H082 H H 0 45.803 29.966 0.080 +7MT H131 H131 H H 0 47.298 27.092 6.361 +7MT H141 H141 H H 0 46.331 28.286 8.118 +7MT H151 H151 H H 0 44.223 29.231 7.800 +7MT H191 H191 H H 0 41.896 32.667 1.952 +7MT H201 H201 H H 0 39.650 32.232 1.487 +7MT H292 H292 H H 0 44.010 30.959 3.446 +7MT H291 H291 H H 0 44.186 31.842 2.143 +7MT H302 H302 H H 0 45.906 25.697 3.876 +7MT H301 H301 H H 0 47.301 26.424 4.042 +7MT H061 H061 H H 0 43.633 26.953 0.027 loop_ _chem_comp_acedrg.comp_id @@ -142,13 +141,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7MT N23 TB SING n 2.65 0.2 2.65 0.2 -7MT N02 TB SING n 2.65 0.2 2.65 0.2 -7MT N06 TB SING n 2.65 0.2 2.65 0.2 -7MT N09 TB SING n 2.65 0.2 2.65 0.2 -7MT O26 TB SING n 2.6 0.2 2.6 0.2 -7MT N17 TB SING n 2.65 0.2 2.65 0.2 -7MT O27 TB SING n 2.6 0.2 2.6 0.2 +7MT N23 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT N02 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT N06 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT N09 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT O26 TB SINGLE n 2.6 0.2 2.6 0.2 +7MT N17 TB SINGLE n 2.65 0.2 2.65 0.2 +7MT O27 TB SINGLE n 2.6 0.2 2.6 0.2 7MT C21 C20 DOUBLE y 1.380 0.0100 1.380 0.0100 7MT C21 C22 SINGLE y 1.387 0.0100 1.387 0.0100 7MT C10 C13 DOUBLE y 1.385 0.0104 1.385 0.0104 @@ -211,103 +210,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7MT TB O26 C24 109.47 5.0 -7MT TB O27 C18 109.47 5.0 -7MT C20 C21 C22 118.310 1.50 -7MT C20 C21 H211 120.858 1.50 -7MT C22 C21 H211 120.832 1.50 -7MT C13 C10 C30 121.536 1.76 -7MT C13 C10 N17 122.245 1.50 -7MT C30 C10 N17 116.219 1.63 -7MT C19 C11 C29 121.536 1.76 -7MT C19 C11 N23 122.245 1.50 -7MT C29 C11 N23 116.219 1.63 -7MT C03 C01 N02 113.357 3.00 -7MT C03 C01 H012 108.959 1.50 -7MT C03 C01 H011 108.959 1.50 -7MT N02 C01 H012 109.020 1.50 -7MT N02 C01 H011 109.020 1.50 -7MT H012 C01 H011 107.919 1.50 -7MT C01 C03 N09 113.357 3.00 -7MT C01 C03 H031 108.959 1.50 -7MT C01 C03 H032 108.959 1.50 -7MT N09 C03 H031 109.020 1.50 -7MT N09 C03 H032 109.020 1.50 -7MT H031 C03 H032 107.919 1.50 -7MT C05 C04 N02 112.815 2.45 -7MT C05 C04 H042 108.988 1.50 -7MT C05 C04 H041 108.988 1.50 -7MT N02 C04 H042 109.020 1.50 -7MT N02 C04 H041 109.020 1.50 -7MT H042 C04 H041 107.919 1.50 -7MT C04 C05 N06 112.179 3.00 -7MT C04 C05 H051 109.465 1.50 -7MT C04 C05 H052 109.465 1.50 -7MT N06 C05 H051 109.389 1.62 -7MT N06 C05 H052 109.389 1.62 -7MT H051 C05 H052 107.969 1.50 -7MT C08 C07 N06 112.179 3.00 -7MT C08 C07 H072 109.465 1.50 -7MT C08 C07 H071 109.465 1.50 -7MT N06 C07 H072 109.389 1.62 -7MT N06 C07 H071 109.389 1.62 -7MT H072 C07 H071 107.969 1.50 -7MT C07 C08 N09 112.815 2.45 -7MT C07 C08 H081 108.988 1.50 -7MT C07 C08 H082 108.988 1.50 -7MT N09 C08 H081 109.020 1.50 -7MT N09 C08 H082 109.020 1.50 -7MT H081 C08 H082 107.919 1.50 -7MT C10 C13 C14 118.790 1.50 -7MT C10 C13 H131 120.473 1.50 -7MT C14 C13 H131 120.736 1.50 -7MT C13 C14 C15 118.870 1.50 -7MT C13 C14 H141 120.565 1.50 -7MT C15 C14 H141 120.565 1.50 -7MT C14 C15 C16 118.310 1.50 -7MT C14 C15 H151 120.858 1.50 -7MT C16 C15 H151 120.832 1.50 -7MT C15 C16 C18 120.283 1.50 -7MT C15 C16 N17 122.827 1.50 -7MT C18 C16 N17 116.890 3.00 -7MT C16 C18 O27 117.039 2.54 -7MT C16 C18 O28 117.039 2.54 -7MT O27 C18 O28 125.921 2.17 -7MT C11 C19 C20 118.790 1.50 -7MT C11 C19 H191 120.473 1.50 -7MT C20 C19 H191 120.736 1.50 -7MT C21 C20 C19 118.870 1.50 -7MT C21 C20 H201 120.565 1.50 -7MT C19 C20 H201 120.565 1.50 -7MT C21 C22 C24 120.283 1.50 -7MT C21 C22 N23 122.827 1.50 -7MT C24 C22 N23 116.890 3.00 -7MT C22 C24 O25 117.039 2.54 -7MT C22 C24 O26 117.039 2.54 -7MT O25 C24 O26 125.921 2.17 -7MT C11 C29 N09 113.087 1.88 -7MT C11 C29 H292 108.979 1.50 -7MT C11 C29 H291 108.979 1.50 -7MT N09 C29 H292 109.100 2.14 -7MT N09 C29 H291 109.100 2.14 -7MT H292 C29 H291 107.825 3.00 -7MT C10 C30 N02 113.087 1.88 -7MT C10 C30 H302 108.979 1.50 -7MT C10 C30 H301 108.979 1.50 -7MT N02 C30 H302 109.100 2.14 -7MT N02 C30 H301 109.100 2.14 -7MT H302 C30 H301 107.825 3.00 -7MT C01 N02 C04 111.685 3.00 -7MT C01 N02 C30 111.304 2.99 -7MT C04 N02 C30 111.304 2.99 -7MT C05 N06 C07 113.957 2.11 -7MT C05 N06 H061 108.825 3.00 -7MT C07 N06 H061 108.825 3.00 -7MT C03 N09 C08 111.685 3.00 -7MT C03 N09 C29 111.304 2.99 -7MT C08 N09 C29 111.304 2.99 -7MT C10 N17 C16 118.958 1.50 -7MT C11 N23 C22 118.958 1.50 +7MT TB N23 C11 120.5210 5.0 +7MT TB N23 C22 120.5210 5.0 +7MT TB N02 C01 109.47 5.0 +7MT TB N02 C04 109.47 5.0 +7MT TB N02 C30 109.47 5.0 +7MT TB N06 C05 109.47 5.0 +7MT TB N06 C07 109.47 5.0 +7MT TB N06 H061 109.47 5.0 +7MT TB N09 C03 109.47 5.0 +7MT TB N09 C08 109.47 5.0 +7MT TB N09 C29 109.47 5.0 +7MT TB O26 C24 109.47 5.0 +7MT TB N17 C10 120.5210 5.0 +7MT TB N17 C16 120.5210 5.0 +7MT TB O27 C18 109.47 5.0 +7MT C20 C21 C22 118.310 1.50 +7MT C20 C21 H211 120.858 1.50 +7MT C22 C21 H211 120.832 1.50 +7MT C13 C10 C30 121.536 1.76 +7MT C13 C10 N17 122.245 1.50 +7MT C30 C10 N17 116.219 1.63 +7MT C19 C11 C29 121.536 1.76 +7MT C19 C11 N23 122.245 1.50 +7MT C29 C11 N23 116.219 1.63 +7MT C03 C01 N02 113.357 3.00 +7MT C03 C01 H012 108.959 1.50 +7MT C03 C01 H011 108.959 1.50 +7MT N02 C01 H012 109.020 1.50 +7MT N02 C01 H011 109.020 1.50 +7MT H012 C01 H011 107.919 1.50 +7MT C01 C03 N09 113.357 3.00 +7MT C01 C03 H031 108.959 1.50 +7MT C01 C03 H032 108.959 1.50 +7MT N09 C03 H031 109.020 1.50 +7MT N09 C03 H032 109.020 1.50 +7MT H031 C03 H032 107.919 1.50 +7MT C05 C04 N02 112.815 2.45 +7MT C05 C04 H042 108.988 1.50 +7MT C05 C04 H041 108.988 1.50 +7MT N02 C04 H042 109.020 1.50 +7MT N02 C04 H041 109.020 1.50 +7MT H042 C04 H041 107.919 1.50 +7MT C04 C05 N06 112.179 3.00 +7MT C04 C05 H051 109.465 1.50 +7MT C04 C05 H052 109.465 1.50 +7MT N06 C05 H051 109.389 1.62 +7MT N06 C05 H052 109.389 1.62 +7MT H051 C05 H052 107.969 1.50 +7MT C08 C07 N06 112.179 3.00 +7MT C08 C07 H072 109.465 1.50 +7MT C08 C07 H071 109.465 1.50 +7MT N06 C07 H072 109.389 1.62 +7MT N06 C07 H071 109.389 1.62 +7MT H072 C07 H071 107.969 1.50 +7MT C07 C08 N09 112.815 2.45 +7MT C07 C08 H081 108.988 1.50 +7MT C07 C08 H082 108.988 1.50 +7MT N09 C08 H081 109.020 1.50 +7MT N09 C08 H082 109.020 1.50 +7MT H081 C08 H082 107.919 1.50 +7MT C10 C13 C14 118.790 1.50 +7MT C10 C13 H131 120.473 1.50 +7MT C14 C13 H131 120.736 1.50 +7MT C13 C14 C15 118.870 1.50 +7MT C13 C14 H141 120.565 1.50 +7MT C15 C14 H141 120.565 1.50 +7MT C14 C15 C16 118.310 1.50 +7MT C14 C15 H151 120.858 1.50 +7MT C16 C15 H151 120.832 1.50 +7MT C15 C16 C18 120.283 1.50 +7MT C15 C16 N17 122.827 1.50 +7MT C18 C16 N17 116.890 3.00 +7MT C16 C18 O27 117.039 2.54 +7MT C16 C18 O28 117.039 2.54 +7MT O27 C18 O28 125.921 2.17 +7MT C11 C19 C20 118.790 1.50 +7MT C11 C19 H191 120.473 1.50 +7MT C20 C19 H191 120.736 1.50 +7MT C21 C20 C19 118.870 1.50 +7MT C21 C20 H201 120.565 1.50 +7MT C19 C20 H201 120.565 1.50 +7MT C21 C22 C24 120.283 1.50 +7MT C21 C22 N23 122.827 1.50 +7MT C24 C22 N23 116.890 3.00 +7MT C22 C24 O25 117.039 2.54 +7MT C22 C24 O26 117.039 2.54 +7MT O25 C24 O26 125.921 2.17 +7MT C11 C29 N09 113.087 1.88 +7MT C11 C29 H292 108.979 1.50 +7MT C11 C29 H291 108.979 1.50 +7MT N09 C29 H292 109.100 2.14 +7MT N09 C29 H291 109.100 2.14 +7MT H292 C29 H291 107.825 3.00 +7MT C10 C30 N02 113.087 1.88 +7MT C10 C30 H302 108.979 1.50 +7MT C10 C30 H301 108.979 1.50 +7MT N02 C30 H302 109.100 2.14 +7MT N02 C30 H301 109.100 2.14 +7MT H302 C30 H301 107.825 3.00 +7MT C01 N02 C04 111.685 3.00 +7MT C01 N02 C30 111.304 2.99 +7MT C04 N02 C30 111.304 2.99 +7MT C05 N06 C07 113.957 2.11 +7MT C05 N06 H061 108.825 3.00 +7MT C07 N06 H061 108.825 3.00 +7MT C03 N09 C08 111.685 3.00 +7MT C03 N09 C29 111.304 2.99 +7MT C08 N09 C29 111.304 2.99 +7MT C10 N17 C16 118.958 1.50 +7MT C11 N23 C22 118.958 1.50 loop_ _chem_comp_tor.comp_id @@ -319,43 +331,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7MT const_19 C19 C20 C21 C22 0.000 0.0 1 -7MT const_22 H201 C20 C21 H211 0.000 0.0 1 -7MT const_35 C20 C21 C22 N23 0.000 0.0 1 -7MT const_38 H211 C21 C22 C24 0.000 0.0 1 -7MT const_sp2_sp2_9 C13 C14 C15 C16 0.000 0.0 1 -7MT const_12 H141 C14 C15 H151 0.000 0.0 1 -7MT const_13 C14 C15 C16 N17 0.000 0.0 1 -7MT const_16 H151 C15 C16 C18 0.000 0.0 1 -7MT sp2_sp2_41 C15 C16 C18 O27 180.000 5.0 2 -7MT sp2_sp2_44 N17 C16 C18 O28 180.000 5.0 2 -7MT const_17 C15 C16 N17 C10 0.000 0.0 1 -7MT const_23 C11 C19 C20 C21 0.000 0.0 1 -7MT const_26 H191 C19 C20 H201 0.000 0.0 1 -7MT sp2_sp2_45 C21 C22 C24 O25 180.000 5.0 2 -7MT sp2_sp2_48 N23 C22 C24 O26 180.000 5.0 2 -7MT const_33 C21 C22 N23 C11 0.000 0.0 1 -7MT sp3_sp3_65 C11 C29 N09 C03 -60.000 10.0 3 -7MT sp3_sp3_71 C10 C30 N02 C01 -60.000 10.0 3 -7MT sp2_sp3_2 C13 C10 C30 N02 -90.000 20.0 6 -7MT const_39 C13 C10 N17 C16 0.000 0.0 1 -7MT const_sp2_sp2_1 N17 C10 C13 C14 0.000 0.0 1 -7MT const_sp2_sp2_4 C30 C10 C13 H131 0.000 0.0 1 -7MT const_27 N23 C11 C19 C20 0.000 0.0 1 -7MT const_30 C29 C11 C19 H191 0.000 0.0 1 -7MT sp2_sp3_8 C19 C11 C29 N09 -90.000 20.0 6 -7MT const_31 C19 C11 N23 C22 0.000 0.0 1 -7MT sp3_sp3_11 C03 C01 N02 C04 -60.000 10.0 3 -7MT sp3_sp3_1 N02 C01 C03 N09 180.000 10.0 3 -7MT sp3_sp3_17 C01 C03 N09 C08 -60.000 10.0 3 -7MT sp3_sp3_31 C05 C04 N02 C01 180.000 10.0 3 -7MT sp3_sp3_22 N02 C04 C05 N06 180.000 10.0 3 -7MT sp3_sp3_38 C04 C05 N06 C07 -60.000 10.0 3 -7MT sp3_sp3_52 C08 C07 N06 C05 180.000 10.0 3 -7MT sp3_sp3_43 N06 C07 C08 N09 180.000 10.0 3 -7MT sp3_sp3_58 C07 C08 N09 C03 180.000 10.0 3 -7MT const_sp2_sp2_5 C10 C13 C14 C15 0.000 0.0 1 -7MT const_sp2_sp2_8 H131 C13 C14 H141 0.000 0.0 1 +7MT const_0 C19 C20 C21 C22 0.000 0.0 1 +7MT const_1 C20 C21 C22 C24 180.000 0.0 1 +7MT const_2 C13 C14 C15 C16 0.000 0.0 1 +7MT const_3 C14 C15 C16 C18 180.000 0.0 1 +7MT sp2_sp2_1 C15 C16 C18 O27 180.000 5.0 2 +7MT const_4 C18 C16 N17 C10 180.000 0.0 1 +7MT const_5 C11 C19 C20 C21 0.000 0.0 1 +7MT sp2_sp2_2 C21 C22 C24 O25 180.000 5.0 2 +7MT const_6 C24 C22 N23 C11 180.000 0.0 1 +7MT sp3_sp3_1 C11 C29 N09 C03 -60.000 10.0 3 +7MT sp3_sp3_2 C10 C30 N02 C01 -60.000 10.0 3 +7MT sp2_sp3_1 C13 C10 C30 N02 -90.000 20.0 6 +7MT const_7 C30 C10 N17 C16 180.000 0.0 1 +7MT const_8 C30 C10 C13 C14 180.000 0.0 1 +7MT const_9 C29 C11 C19 C20 180.000 0.0 1 +7MT sp2_sp3_2 C19 C11 C29 N09 -90.000 20.0 6 +7MT const_10 C29 C11 N23 C22 180.000 0.0 1 +7MT sp3_sp3_3 C03 C01 N02 C04 -60.000 10.0 3 +7MT sp3_sp3_4 N02 C01 C03 N09 180.000 10.0 3 +7MT sp3_sp3_5 C01 C03 N09 C08 -60.000 10.0 3 +7MT sp3_sp3_6 C05 C04 N02 C01 180.000 10.0 3 +7MT sp3_sp3_7 N02 C04 C05 N06 180.000 10.0 3 +7MT sp3_sp3_8 C04 C05 N06 C07 -60.000 10.0 3 +7MT sp3_sp3_9 C08 C07 N06 C05 180.000 10.0 3 +7MT sp3_sp3_10 N06 C07 C08 N09 180.000 10.0 3 +7MT sp3_sp3_11 C07 C08 N09 C03 180.000 10.0 3 +7MT const_11 C10 C13 C14 C15 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -366,14 +368,22 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign 7MT chir_1 N02 C30 C01 C04 both -7MT chir_2 N09 C29 C03 C08 both -7MT chir_3 N06 C05 C07 H061 both +7MT chir_2 N06 C05 C07 H061 both +7MT chir_3 N09 C29 C03 C08 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +7MT plan-5 TB 0.060 +7MT plan-5 N23 0.060 +7MT plan-5 C11 0.060 +7MT plan-5 C22 0.060 +7MT plan-6 TB 0.060 +7MT plan-6 N17 0.060 +7MT plan-6 C10 0.060 +7MT plan-6 C16 0.060 7MT plan-1 C11 0.020 7MT plan-1 C19 0.020 7MT plan-1 C20 0.020 @@ -428,14 +438,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7MT acedrg 290 "dictionary generator" -7MT acedrg_database 12 "data source" -7MT rdkit 2019.09.1 "Chemoinformatics tool" -7MT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7MT servalcat 0.4.62 'optimization tool' +7MT acedrg 311 'dictionary generator' +7MT 'acedrg_database' 12 'data source' +7MT rdkit 2019.09.1 'Chemoinformatics tool' +7MT servalcat 0.4.93 'optimization tool' +7MT metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7OH.cif b/7/7OH.cif index e661ffd58e..652e2f0431 100644 --- a/7/7OH.cif +++ b/7/7OH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 7OH 7OH Fe-Tetra(4-pyridyl)porphyrin NON-POLYMER 72 48 . data_comp_7OH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7OH FE FE FE FE 2.00 11.633 7.965 9.936 -7OH CAZ CAZ C CR16 0 14.318 12.878 11.143 -7OH CBA CBA C CR16 0 14.988 13.937 11.721 -7OH NBB NBB N NRD6 0 15.345 13.974 13.004 -7OH CBC CBC C CR16 0 15.023 12.913 13.742 -7OH CBD CBD C CR16 0 14.355 11.811 13.249 -7OH CAY CAY C CR6 0 13.988 11.781 11.916 -7OH CAA CAA C C 0 13.262 10.610 11.335 -7OH CAJ CAJ C CR5 0 14.051 9.607 10.738 -7OH CAK CAK C CR15 0 15.322 9.172 11.072 -7OH CAL CAL C CR15 0 15.661 8.191 10.214 -7OH CAM CAM C CR5 0 14.604 8.009 9.339 -7OH NAN NAN N NRD5 -1 13.607 8.878 9.673 -7OH CAH CAH C CR5 0 11.856 10.609 11.431 -7OH NAI NAI N NRD5 0 11.138 9.449 11.454 -7OH CAG CAG C CR15 0 10.975 11.675 11.505 -7OH CAF CAF C CR15 0 9.727 11.175 11.581 -7OH CAE CAE C CR5 0 9.822 9.793 11.557 -7OH CAD CAD C C 0 8.804 8.820 11.608 -7OH CBQ CBQ C CR6 0 7.515 9.196 12.267 -7OH CBR CBR C CR16 0 7.331 9.043 13.628 -7OH CBS CBS C CR16 0 6.123 9.404 14.192 -7OH NBT NBT N NRD6 0 5.102 9.901 13.496 -7OH CBU CBU C CR16 0 5.287 10.045 12.186 -7OH CBV CBV C CR16 0 6.460 9.711 11.537 -7OH CAW CAW C CR5 0 8.886 7.517 11.085 -7OH NAX NAX N NRD5 -1 9.553 7.254 9.926 -7OH CAV CAV C CR15 0 8.375 6.330 11.581 -7OH CAU CAU C CR15 0 8.716 5.346 10.727 -7OH CAT CAT C CR5 0 9.441 5.915 9.695 -7OH CAC CAC C C 0 10.020 5.312 8.563 -7OH CBK CBK C CR6 0 9.257 4.189 7.936 -7OH CBL CBL C CR16 0 9.494 2.874 8.289 -7OH CBM CBM C CR16 0 8.764 1.870 7.683 -7OH NBN NBN N NRD6 0 7.828 2.089 6.763 -7OH CBO CBO C CR16 0 7.606 3.359 6.429 -7OH CBP CBP C CR16 0 8.286 4.426 6.982 -7OH CAR CAR C CR5 0 11.246 5.678 7.972 -7OH NAS NAS N NRD5 0 12.237 6.278 8.692 -7OH CAQ CAQ C CR15 0 11.672 5.543 6.662 -7OH CAP CAP C CR15 0 12.918 6.044 6.579 -7OH CAO CAO C CR5 0 13.278 6.497 7.838 -7OH CAB CAB C C 0 14.475 7.103 8.268 -7OH CBE CBE C CR6 0 15.723 6.758 7.521 -7OH CBF CBF C CR16 0 16.162 7.528 6.460 -7OH CBG CBG C CR16 0 17.320 7.171 5.798 -7OH NBH NBH N NRD6 0 18.059 6.111 6.121 -7OH CBI CBI C CR16 0 17.630 5.375 7.144 -7OH CBJ CBJ C CR16 0 16.484 5.656 7.862 -7OH H1 H1 H H 0 14.087 12.903 10.226 -7OH H2 H2 H H 0 15.206 14.679 11.179 -7OH H3 H3 H H 0 15.267 12.918 14.654 -7OH H4 H4 H H 0 14.150 11.083 13.818 -7OH H5 H5 H H 0 15.853 9.508 11.775 -7OH H6 H6 H H 0 16.474 7.713 10.205 -7OH H7 H7 H H 0 11.211 12.588 11.504 -7OH H8 H8 H H 0 8.929 11.673 11.644 -7OH H9 H9 H H 0 8.024 8.695 14.168 -7OH H10 H10 H H 0 6.013 9.294 15.123 -7OH H11 H11 H H 0 4.576 10.395 11.673 -7OH H12 H12 H H 0 6.539 9.834 10.603 -7OH H13 H13 H H 0 7.874 6.233 12.374 -7OH H14 H14 H H 0 8.499 4.433 10.811 -7OH H15 H15 H H 0 10.149 2.663 8.938 -7OH H16 H16 H H 0 8.938 0.976 7.935 -7OH H17 H17 H H 0 6.946 3.538 5.778 -7OH H18 H18 H H 0 8.090 5.310 6.709 -7OH H19 H19 H H 0 11.175 5.162 5.956 -7OH H20 H20 H H 0 13.456 6.080 5.805 -7OH H21 H21 H H 0 15.674 8.292 6.189 -7OH H22 H22 H H 0 17.607 7.707 5.076 -7OH H23 H23 H H 0 18.138 4.619 7.390 -7OH H24 H24 H H 0 16.224 5.099 8.582 +7OH FE FE FE FE 2.00 11.615 7.997 9.831 +7OH CAZ CAZ C CR16 0 13.769 13.042 12.080 +7OH CBA CBA C CR16 0 14.542 13.949 12.777 +7OH NBB NBB N NRD6 0 15.620 13.615 13.483 +7OH CBC CBC C CR16 0 15.955 12.327 13.486 +7OH CBD CBD C CR16 0 15.245 11.347 12.820 +7OH CAY CAY C CR6 0 14.147 11.701 12.035 +7OH CAA CAA C C 0 13.316 10.656 11.324 +7OH CAJ CAJ C CR5 0 14.044 9.796 10.434 +7OH CAK CAK C CR15 0 15.259 10.100 9.830 +7OH CAL CAL C CR15 0 15.616 9.081 9.052 +7OH CAM CAM C CR5 0 14.614 8.116 9.099 +7OH NAN NAN N NRD5 -1 13.617 8.582 9.935 +7OH CAH CAH C CR5 0 11.944 10.480 11.722 +7OH NAI NAI N NRD5 1 11.114 9.474 11.258 +7OH CAG CAG C CR15 0 11.225 11.220 12.653 +7OH CAF CAF C CR15 0 9.996 10.721 12.743 +7OH CAE CAE C CR5 0 9.893 9.626 11.894 +7OH CAD CAD C C 0 8.744 8.792 11.669 +7OH CBQ CBQ C CR6 0 7.425 9.269 12.237 +7OH CBR CBR C CR16 0 7.213 9.343 13.611 +7OH CBS CBS C CR16 0 5.981 9.737 14.095 +7OH NBT NBT N NRD6 0 4.926 9.981 13.321 +7OH CBU CBU C CR16 0 5.106 9.847 12.010 +7OH CBV CBV C CR16 0 6.299 9.457 11.433 +7OH CAW CAW C CR5 0 8.692 7.665 10.786 +7OH NAX NAX N NRD5 -1 9.644 7.314 9.853 +7OH CAV CAV C CR15 0 7.734 6.660 10.818 +7OH CAU CAU C CR15 0 8.025 5.766 9.875 +7OH CAT CAT C CR5 0 9.212 6.146 9.259 +7OH CAC CAC C C 0 9.875 5.462 8.189 +7OH CBK CBK C CR6 0 9.020 4.487 7.412 +7OH CBL CBL C CR16 0 9.222 3.109 7.482 +7OH CBM CBM C CR16 0 8.380 2.258 6.794 +7OH NBN NBN N NRD6 0 7.309 2.665 6.117 +7OH CBO CBO C CR16 0 7.074 3.974 6.105 +7OH CBP CBP C CR16 0 7.857 4.901 6.764 +7OH CAR CAR C CR5 0 11.294 5.472 7.980 +7OH NAS NAS N NRD5 1 12.151 6.421 8.509 +7OH CAQ CAQ C CR15 0 12.050 4.617 7.190 +7OH CAP CAP C CR15 0 13.326 4.989 7.257 +7OH CAO CAO C CR5 0 13.422 6.122 8.054 +7OH CAB CAB C C 0 14.606 6.860 8.402 +7OH CBE CBE C CR6 0 15.949 6.453 7.837 +7OH CBF CBF C CR16 0 16.147 6.199 6.480 +7OH CBG CBG C CR16 0 17.390 5.796 6.033 +7OH NBH NBH N NRD6 0 18.427 5.567 6.835 +7OH CBI CBI C CR16 0 18.227 5.761 8.137 +7OH CBJ CBJ C CR16 0 17.022 6.164 8.678 +7OH H1 H1 H H 0 13.020 13.341 11.585 +7OH H2 H2 H H 0 14.288 14.858 12.762 +7OH H3 H3 H H 0 16.717 12.069 13.980 +7OH H4 H4 H H 0 15.539 10.448 12.849 +7OH H5 H5 H H 0 15.767 10.881 9.974 +7OH H6 H6 H H 0 16.406 9.035 8.541 +7OH H7 H7 H H 0 11.543 11.962 13.135 +7OH H8 H8 H H 0 9.316 11.057 13.300 +7OH H9 H9 H H 0 7.932 9.199 14.210 +7OH H10 H10 H H 0 5.875 9.826 15.029 +7OH H11 H11 H H 0 4.370 10.015 11.443 +7OH H12 H12 H H 0 6.371 9.396 10.492 +7OH H13 H13 H H 0 6.979 6.635 11.382 +7OH H14 H14 H H 0 7.524 4.991 9.681 +7OH H15 H15 H H 0 9.977 2.762 7.934 +7OH H16 H16 H H 0 8.565 1.333 6.815 +7OH H17 H17 H H 0 6.319 4.284 5.630 +7OH H18 H18 H H 0 7.650 5.822 6.704 +7OH H19 H19 H H 0 11.726 3.877 6.709 +7OH H20 H20 H H 0 14.038 4.559 6.819 +7OH H21 H21 H H 0 15.452 6.360 5.860 +7OH H22 H22 H H 0 17.510 5.665 5.106 +7OH H23 H23 H H 0 18.950 5.604 8.723 +7OH H24 H24 H H 0 16.943 6.296 9.612 loop_ _chem_comp_acedrg.comp_id @@ -182,10 +181,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7OH NAS FE SING n 2.04 0.09 2.04 0.09 -7OH NAX FE SING n 2.04 0.09 2.04 0.09 -7OH FE NAN SING n 2.04 0.09 2.04 0.09 -7OH FE NAI SING n 2.04 0.09 2.04 0.09 +7OH NAS FE SINGLE n 2.04 0.09 2.04 0.09 +7OH NAX FE SINGLE n 2.04 0.09 2.04 0.09 +7OH FE NAN SINGLE n 2.04 0.09 2.04 0.09 +7OH FE NAI SINGLE n 2.04 0.09 2.04 0.09 7OH CBF CBG DOUBLE y 1.381 0.0100 1.381 0.0100 7OH CBG NBH SINGLE y 1.332 0.0124 1.332 0.0124 7OH NBN CBO DOUBLE y 1.332 0.0124 1.332 0.0124 @@ -274,140 +273,148 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7OH CAY CAZ CBA 119.279 1.50 -7OH CAY CAZ H1 120.428 1.50 -7OH CBA CAZ H1 120.293 1.50 -7OH CAZ CBA NBB 123.687 1.50 -7OH CAZ CBA H2 118.325 1.50 -7OH NBB CBA H2 117.987 1.50 -7OH CBA NBB CBC 116.830 2.24 -7OH CBD CBC NBB 123.687 1.50 -7OH CBD CBC H3 118.325 1.50 -7OH NBB CBC H3 117.987 1.50 -7OH CAY CBD CBC 119.279 1.50 -7OH CAY CBD H4 120.428 1.50 -7OH CBC CBD H4 120.293 1.50 -7OH CAA CAY CAZ 121.382 1.50 -7OH CAA CAY CBD 121.382 1.50 -7OH CAZ CAY CBD 117.235 1.50 -7OH CAJ CAA CAH 126.493 3.00 -7OH CAJ CAA CAY 116.754 3.00 -7OH CAH CAA CAY 116.754 3.00 -7OH NAN CAJ CAK 108.433 1.50 -7OH NAN CAJ CAA 122.598 3.00 -7OH CAK CAJ CAA 128.970 3.00 -7OH CAL CAK CAJ 108.440 3.00 -7OH CAL CAK H5 126.244 1.50 -7OH CAJ CAK H5 125.316 3.00 -7OH CAM CAL CAK 108.440 3.00 -7OH CAM CAL H6 125.316 3.00 -7OH CAK CAL H6 126.244 1.50 -7OH CAB CAM CAL 128.970 3.00 -7OH CAB CAM NAN 122.598 3.00 -7OH CAL CAM NAN 108.433 1.50 -7OH CAM NAN CAJ 106.256 1.50 -7OH NAI CAH CAA 122.598 3.00 -7OH NAI CAH CAG 108.433 1.50 -7OH CAA CAH CAG 128.970 3.00 -7OH CAE NAI CAH 106.256 1.50 -7OH CAH CAG CAF 108.440 3.00 -7OH CAH CAG H7 125.316 3.00 -7OH CAF CAG H7 126.244 1.50 -7OH CAE CAF CAG 108.440 3.00 -7OH CAE CAF H8 125.316 3.00 -7OH CAG CAF H8 126.244 1.50 -7OH NAI CAE CAD 122.598 3.00 -7OH NAI CAE CAF 108.433 1.50 -7OH CAD CAE CAF 128.970 3.00 -7OH CAW CAD CAE 126.493 3.00 -7OH CAW CAD CBQ 116.754 3.00 -7OH CAE CAD CBQ 116.754 3.00 -7OH CBV CBQ CAD 121.382 1.50 -7OH CBV CBQ CBR 117.235 1.50 -7OH CAD CBQ CBR 121.382 1.50 -7OH CBQ CBR CBS 119.279 1.50 -7OH CBQ CBR H9 120.428 1.50 -7OH CBS CBR H9 120.293 1.50 -7OH NBT CBS CBR 123.687 1.50 -7OH NBT CBS H10 117.987 1.50 -7OH CBR CBS H10 118.325 1.50 -7OH CBU NBT CBS 116.830 2.24 -7OH CBV CBU NBT 123.687 1.50 -7OH CBV CBU H11 118.325 1.50 -7OH NBT CBU H11 117.987 1.50 -7OH CBU CBV CBQ 119.279 1.50 -7OH CBU CBV H12 120.293 1.50 -7OH CBQ CBV H12 120.428 1.50 -7OH NAX CAW CAV 108.433 1.50 -7OH NAX CAW CAD 122.598 3.00 -7OH CAV CAW CAD 128.970 3.00 -7OH CAT NAX CAW 106.256 1.50 -7OH CAU CAV CAW 108.440 3.00 -7OH CAU CAV H13 126.244 1.50 -7OH CAW CAV H13 125.316 3.00 -7OH CAT CAU CAV 108.440 3.00 -7OH CAT CAU H14 125.316 3.00 -7OH CAV CAU H14 126.244 1.50 -7OH CAC CAT CAU 128.970 3.00 -7OH CAC CAT NAX 122.598 3.00 -7OH CAU CAT NAX 108.433 1.50 -7OH CBK CAC CAR 116.754 3.00 -7OH CBK CAC CAT 116.754 3.00 -7OH CAR CAC CAT 126.493 3.00 -7OH CBP CBK CBL 117.235 1.50 -7OH CBP CBK CAC 121.382 1.50 -7OH CBL CBK CAC 121.382 1.50 -7OH CBM CBL CBK 119.279 1.50 -7OH CBM CBL H15 120.293 1.50 -7OH CBK CBL H15 120.428 1.50 -7OH NBN CBM CBL 123.687 1.50 -7OH NBN CBM H16 117.987 1.50 -7OH CBL CBM H16 118.325 1.50 -7OH CBO NBN CBM 116.830 2.24 -7OH NBN CBO CBP 123.687 1.50 -7OH NBN CBO H17 117.987 1.50 -7OH CBP CBO H17 118.325 1.50 -7OH CBO CBP CBK 119.279 1.50 -7OH CBO CBP H18 120.293 1.50 -7OH CBK CBP H18 120.428 1.50 -7OH CAQ CAR CAC 128.970 3.00 -7OH CAQ CAR NAS 108.433 1.50 -7OH CAC CAR NAS 122.598 3.00 -7OH CAR NAS CAO 106.256 1.50 -7OH CAP CAQ CAR 108.440 3.00 -7OH CAP CAQ H19 126.244 1.50 -7OH CAR CAQ H19 125.316 3.00 -7OH CAQ CAP CAO 108.440 3.00 -7OH CAQ CAP H20 126.244 1.50 -7OH CAO CAP H20 125.316 3.00 -7OH CAP CAO CAB 128.970 3.00 -7OH CAP CAO NAS 108.433 1.50 -7OH CAB CAO NAS 122.598 3.00 -7OH CBE CAB CAO 116.754 3.00 -7OH CBE CAB CAM 116.754 3.00 -7OH CAO CAB CAM 126.493 3.00 -7OH CBF CBE CAB 121.382 1.50 -7OH CBF CBE CBJ 117.235 1.50 -7OH CAB CBE CBJ 121.382 1.50 -7OH CBG CBF CBE 119.279 1.50 -7OH CBG CBF H21 120.293 1.50 -7OH CBE CBF H21 120.428 1.50 -7OH CBF CBG NBH 123.687 1.50 -7OH CBF CBG H22 118.325 1.50 -7OH NBH CBG H22 117.987 1.50 -7OH CBG NBH CBI 116.830 2.24 -7OH NBH CBI CBJ 123.687 1.50 -7OH NBH CBI H23 117.987 1.50 -7OH CBJ CBI H23 118.325 1.50 -7OH CBI CBJ CBE 119.279 1.50 -7OH CBI CBJ H24 120.293 1.50 -7OH CBE CBJ H24 120.428 1.50 -7OH NAX FE NAN 180.000 6.000 -7OH NAX FE NAI 90.000 6.00 -7OH NAX FE NAS 90.000 6.00 -7OH NAN FE NAI 90.000 6.00 -7OH NAN FE NAS 90.000 6.00 -7OH NAI FE NAS 180.000 6.000 +7OH FE NAS CAR 126.8720 5.0 +7OH FE NAS CAO 126.8720 5.0 +7OH FE NAX CAT 126.8720 5.0 +7OH FE NAX CAW 126.8720 5.0 +7OH FE NAN CAM 126.8720 5.0 +7OH FE NAN CAJ 126.8720 5.0 +7OH FE NAI CAE 126.8720 5.0 +7OH FE NAI CAH 126.8720 5.0 +7OH CAY CAZ CBA 119.279 1.50 +7OH CAY CAZ H1 120.428 1.50 +7OH CBA CAZ H1 120.293 1.50 +7OH CAZ CBA NBB 123.687 1.50 +7OH CAZ CBA H2 118.325 1.50 +7OH NBB CBA H2 117.987 1.50 +7OH CBA NBB CBC 116.830 2.24 +7OH CBD CBC NBB 123.687 1.50 +7OH CBD CBC H3 118.325 1.50 +7OH NBB CBC H3 117.987 1.50 +7OH CAY CBD CBC 119.279 1.50 +7OH CAY CBD H4 120.428 1.50 +7OH CBC CBD H4 120.293 1.50 +7OH CAA CAY CAZ 121.382 1.50 +7OH CAA CAY CBD 121.382 1.50 +7OH CAZ CAY CBD 117.235 1.50 +7OH CAJ CAA CAH 126.493 3.00 +7OH CAJ CAA CAY 116.754 3.00 +7OH CAH CAA CAY 116.754 3.00 +7OH NAN CAJ CAK 108.433 1.50 +7OH NAN CAJ CAA 122.598 3.00 +7OH CAK CAJ CAA 128.970 3.00 +7OH CAL CAK CAJ 108.440 3.00 +7OH CAL CAK H5 126.244 1.50 +7OH CAJ CAK H5 125.316 3.00 +7OH CAM CAL CAK 108.440 3.00 +7OH CAM CAL H6 125.316 3.00 +7OH CAK CAL H6 126.244 1.50 +7OH CAB CAM CAL 128.970 3.00 +7OH CAB CAM NAN 122.598 3.00 +7OH CAL CAM NAN 108.433 1.50 +7OH CAM NAN CAJ 106.256 1.50 +7OH NAI CAH CAA 122.598 3.00 +7OH NAI CAH CAG 108.433 1.50 +7OH CAA CAH CAG 128.970 3.00 +7OH CAE NAI CAH 106.256 1.50 +7OH CAH CAG CAF 108.440 3.00 +7OH CAH CAG H7 125.316 3.00 +7OH CAF CAG H7 126.244 1.50 +7OH CAE CAF CAG 108.440 3.00 +7OH CAE CAF H8 125.316 3.00 +7OH CAG CAF H8 126.244 1.50 +7OH NAI CAE CAD 122.598 3.00 +7OH NAI CAE CAF 108.433 1.50 +7OH CAD CAE CAF 128.970 3.00 +7OH CAW CAD CAE 126.493 3.00 +7OH CAW CAD CBQ 116.754 3.00 +7OH CAE CAD CBQ 116.754 3.00 +7OH CBV CBQ CAD 121.382 1.50 +7OH CBV CBQ CBR 117.235 1.50 +7OH CAD CBQ CBR 121.382 1.50 +7OH CBQ CBR CBS 119.279 1.50 +7OH CBQ CBR H9 120.428 1.50 +7OH CBS CBR H9 120.293 1.50 +7OH NBT CBS CBR 123.687 1.50 +7OH NBT CBS H10 117.987 1.50 +7OH CBR CBS H10 118.325 1.50 +7OH CBU NBT CBS 116.830 2.24 +7OH CBV CBU NBT 123.687 1.50 +7OH CBV CBU H11 118.325 1.50 +7OH NBT CBU H11 117.987 1.50 +7OH CBU CBV CBQ 119.279 1.50 +7OH CBU CBV H12 120.293 1.50 +7OH CBQ CBV H12 120.428 1.50 +7OH NAX CAW CAV 108.433 1.50 +7OH NAX CAW CAD 122.598 3.00 +7OH CAV CAW CAD 128.970 3.00 +7OH CAT NAX CAW 106.256 1.50 +7OH CAU CAV CAW 108.440 3.00 +7OH CAU CAV H13 126.244 1.50 +7OH CAW CAV H13 125.316 3.00 +7OH CAT CAU CAV 108.440 3.00 +7OH CAT CAU H14 125.316 3.00 +7OH CAV CAU H14 126.244 1.50 +7OH CAC CAT CAU 128.970 3.00 +7OH CAC CAT NAX 122.598 3.00 +7OH CAU CAT NAX 108.433 1.50 +7OH CBK CAC CAR 116.754 3.00 +7OH CBK CAC CAT 116.754 3.00 +7OH CAR CAC CAT 126.493 3.00 +7OH CBP CBK CBL 117.235 1.50 +7OH CBP CBK CAC 121.382 1.50 +7OH CBL CBK CAC 121.382 1.50 +7OH CBM CBL CBK 119.279 1.50 +7OH CBM CBL H15 120.293 1.50 +7OH CBK CBL H15 120.428 1.50 +7OH NBN CBM CBL 123.687 1.50 +7OH NBN CBM H16 117.987 1.50 +7OH CBL CBM H16 118.325 1.50 +7OH CBO NBN CBM 116.830 2.24 +7OH NBN CBO CBP 123.687 1.50 +7OH NBN CBO H17 117.987 1.50 +7OH CBP CBO H17 118.325 1.50 +7OH CBO CBP CBK 119.279 1.50 +7OH CBO CBP H18 120.293 1.50 +7OH CBK CBP H18 120.428 1.50 +7OH CAQ CAR CAC 128.970 3.00 +7OH CAQ CAR NAS 108.433 1.50 +7OH CAC CAR NAS 122.598 3.00 +7OH CAR NAS CAO 106.256 1.50 +7OH CAP CAQ CAR 108.440 3.00 +7OH CAP CAQ H19 126.244 1.50 +7OH CAR CAQ H19 125.316 3.00 +7OH CAQ CAP CAO 108.440 3.00 +7OH CAQ CAP H20 126.244 1.50 +7OH CAO CAP H20 125.316 3.00 +7OH CAP CAO CAB 128.970 3.00 +7OH CAP CAO NAS 108.433 1.50 +7OH CAB CAO NAS 122.598 3.00 +7OH CBE CAB CAO 116.754 3.00 +7OH CBE CAB CAM 116.754 3.00 +7OH CAO CAB CAM 126.493 3.00 +7OH CBF CBE CAB 121.382 1.50 +7OH CBF CBE CBJ 117.235 1.50 +7OH CAB CBE CBJ 121.382 1.50 +7OH CBG CBF CBE 119.279 1.50 +7OH CBG CBF H21 120.293 1.50 +7OH CBE CBF H21 120.428 1.50 +7OH CBF CBG NBH 123.687 1.50 +7OH CBF CBG H22 118.325 1.50 +7OH NBH CBG H22 117.987 1.50 +7OH CBG NBH CBI 116.830 2.24 +7OH NBH CBI CBJ 123.687 1.50 +7OH NBH CBI H23 117.987 1.50 +7OH CBJ CBI H23 118.325 1.50 +7OH CBI CBJ CBE 119.279 1.50 +7OH CBI CBJ H24 120.293 1.50 +7OH CBE CBJ H24 120.428 1.50 +7OH NAX FE NAN 172.48 12.51 +7OH NAX FE NAI 89.77 6.92 +7OH NAX FE NAS 89.77 6.92 +7OH NAN FE NAI 89.77 6.92 +7OH NAN FE NAS 89.77 6.92 +7OH NAI FE NAS 172.48 12.51 loop_ _chem_comp_tor.comp_id @@ -419,108 +426,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7OH const_185 CAY CAZ CBA NBB 0.000 0.0 1 -7OH const_188 H1 CAZ CBA H2 0.000 0.0 1 -7OH const_51 CBD CAY CAZ CBA 0.000 0.0 1 -7OH const_54 CAA CAY CAZ H1 0.000 0.0 1 -7OH const_15 CAL CAM NAN CAJ 0.000 0.0 1 -7OH sp2_sp2_145 CBE CAB CAM CAL 180.000 5.0 2 -7OH sp2_sp2_148 CAO CAB CAM NAN 180.000 5.0 2 -7OH const_sp2_sp2_1 CAG CAH NAI CAE 0.000 0.0 1 -7OH const_181 CAF CAG CAH NAI 0.000 0.0 1 -7OH const_184 H7 CAG CAH CAA 0.000 0.0 1 -7OH const_sp2_sp2_3 CAF CAE NAI CAH 0.000 0.0 1 -7OH const_sp2_sp2_9 CAE CAF CAG CAH 0.000 0.0 1 -7OH const_12 H8 CAF CAG H7 0.000 0.0 1 -7OH const_sp2_sp2_5 NAI CAE CAF CAG 0.000 0.0 1 -7OH const_sp2_sp2_8 CAD CAE CAF H8 0.000 0.0 1 -7OH sp2_sp2_165 CAW CAD CAE CAF 180.000 5.0 2 -7OH sp2_sp2_168 CBQ CAD CAE NAI 180.000 5.0 2 -7OH sp2_sp2_169 CAW CAD CBQ CBV 180.000 5.0 2 -7OH sp2_sp2_172 CAE CAD CBQ CBR 180.000 5.0 2 -7OH sp2_sp2_157 CAE CAD CAW CAV 180.000 5.0 2 -7OH sp2_sp2_160 CBQ CAD CAW NAX 180.000 5.0 2 -7OH const_189 CBV CBQ CBR CBS 0.000 0.0 1 -7OH const_192 CAD CBQ CBR H9 0.000 0.0 1 -7OH const_99 CBR CBQ CBV CBU 0.000 0.0 1 -7OH const_102 CAD CBQ CBV H12 0.000 0.0 1 -7OH const_111 CBQ CBR CBS NBT 0.000 0.0 1 -7OH const_114 H9 CBR CBS H10 0.000 0.0 1 -7OH const_65 CAZ CBA NBB CBC 0.000 0.0 1 -7OH const_109 CBR CBS NBT CBU 0.000 0.0 1 -7OH const_107 CBV CBU NBT CBS 0.000 0.0 1 -7OH const_103 NBT CBU CBV CBQ 0.000 0.0 1 -7OH const_106 H11 CBU CBV H12 0.000 0.0 1 -7OH const_39 CAV CAW NAX CAT 0.000 0.0 1 -7OH const_149 CAU CAV CAW NAX 0.000 0.0 1 -7OH const_152 H13 CAV CAW CAD 0.000 0.0 1 -7OH const_41 CAU CAT NAX CAW 0.000 0.0 1 -7OH const_47 CAT CAU CAV CAW 0.000 0.0 1 -7OH const_50 H14 CAU CAV H13 0.000 0.0 1 -7OH const_43 NAX CAT CAU CAV 0.000 0.0 1 -7OH const_46 CAC CAT CAU H14 0.000 0.0 1 -7OH sp2_sp2_141 CBK CAC CAT CAU 180.000 5.0 2 -7OH sp2_sp2_144 CAR CAC CAT NAX 180.000 5.0 2 -7OH sp2_sp2_119 CAR CAC CBK CBP 180.000 5.0 2 -7OH sp2_sp2_122 CAT CAC CBK CBL 180.000 5.0 2 -7OH sp2_sp2_131 CBK CAC CAR CAQ 180.000 5.0 2 -7OH sp2_sp2_134 CAT CAC CAR NAS 180.000 5.0 2 -7OH const_63 CBD CBC NBB CBA 0.000 0.0 1 -7OH const_115 CBP CBK CBL CBM 0.000 0.0 1 -7OH const_118 CAC CBK CBL H15 0.000 0.0 1 -7OH const_83 CBL CBK CBP CBO 0.000 0.0 1 -7OH const_86 CAC CBK CBP H18 0.000 0.0 1 -7OH const_95 CBK CBL CBM NBN 0.000 0.0 1 -7OH const_98 H15 CBL CBM H16 0.000 0.0 1 -7OH const_93 CBL CBM NBN CBO 0.000 0.0 1 -7OH const_91 CBP CBO NBN CBM 0.000 0.0 1 -7OH const_87 NBN CBO CBP CBK 0.000 0.0 1 -7OH const_90 H17 CBO CBP H18 0.000 0.0 1 -7OH const_135 CAQ CAR NAS CAO 0.000 0.0 1 -7OH const_25 CAP CAQ CAR NAS 0.000 0.0 1 -7OH const_28 H19 CAQ CAR CAC 0.000 0.0 1 -7OH const_37 CAP CAO NAS CAR 0.000 0.0 1 -7OH const_29 CAO CAP CAQ CAR 0.000 0.0 1 -7OH const_32 H20 CAP CAQ H19 0.000 0.0 1 -7OH const_33 NAS CAO CAP CAQ 0.000 0.0 1 -7OH const_36 CAB CAO CAP H20 0.000 0.0 1 -7OH const_59 NBB CBC CBD CAY 0.000 0.0 1 -7OH const_62 H3 CBC CBD H4 0.000 0.0 1 -7OH sp2_sp2_137 CBE CAB CAO CAP 180.000 5.0 2 -7OH sp2_sp2_140 CAM CAB CAO NAS 180.000 5.0 2 -7OH sp2_sp2_123 CAO CAB CBE CBF 180.000 5.0 2 -7OH sp2_sp2_126 CAM CAB CBE CBJ 180.000 5.0 2 -7OH const_67 CBJ CBE CBF CBG 0.000 0.0 1 -7OH const_70 CAB CBE CBF H21 0.000 0.0 1 -7OH const_127 CBF CBE CBJ CBI 0.000 0.0 1 -7OH const_130 CAB CBE CBJ H24 0.000 0.0 1 -7OH const_71 CBE CBF CBG NBH 0.000 0.0 1 -7OH const_74 H21 CBF CBG H22 0.000 0.0 1 -7OH const_75 CBF CBG NBH CBI 0.000 0.0 1 -7OH const_77 CBJ CBI NBH CBG 0.000 0.0 1 -7OH const_79 NBH CBI CBJ CBE 0.000 0.0 1 -7OH const_82 H23 CBI CBJ H24 0.000 0.0 1 -7OH const_55 CAZ CAY CBD CBC 0.000 0.0 1 -7OH const_58 CAA CAY CBD H4 0.000 0.0 1 -7OH sp2_sp2_177 CAJ CAA CAY CAZ 180.000 5.0 2 -7OH sp2_sp2_180 CAH CAA CAY CBD 180.000 5.0 2 -7OH sp2_sp2_173 CAJ CAA CAH CAG 180.000 5.0 2 -7OH sp2_sp2_176 CAY CAA CAH NAI 180.000 5.0 2 -7OH sp2_sp2_161 CAH CAA CAJ CAK 180.000 5.0 2 -7OH sp2_sp2_164 CAY CAA CAJ NAN 180.000 5.0 2 -7OH const_13 CAK CAJ NAN CAM 0.000 0.0 1 -7OH const_153 NAN CAJ CAK CAL 0.000 0.0 1 -7OH const_156 CAA CAJ CAK H5 0.000 0.0 1 -7OH const_21 CAJ CAK CAL CAM 0.000 0.0 1 -7OH const_24 H5 CAK CAL H6 0.000 0.0 1 -7OH const_17 CAK CAL CAM NAN 0.000 0.0 1 -7OH const_20 H6 CAL CAM CAB 0.000 0.0 1 +7OH const_0 CAY CAZ CBA NBB 0.000 0.0 1 +7OH const_1 CAA CAY CAZ CBA 180.000 0.0 1 +7OH const_2 CAB CAM NAN CAJ 180.000 0.0 1 +7OH sp2_sp2_1 CBE CAB CAM CAL 180.000 5.0 2 +7OH const_3 CAA CAH NAI CAE 180.000 0.0 1 +7OH const_4 CAF CAG CAH CAA 180.000 0.0 1 +7OH const_5 CAD CAE NAI CAH 180.000 0.0 1 +7OH const_6 CAE CAF CAG CAH 0.000 0.0 1 +7OH const_7 CAD CAE CAF CAG 180.000 0.0 1 +7OH sp2_sp2_2 CAW CAD CAE NAI 0.000 5.0 2 +7OH sp2_sp2_3 CAW CAD CBQ CBV 180.000 5.0 2 +7OH sp2_sp2_4 CAE CAD CAW NAX 0.000 5.0 2 +7OH const_8 CAD CBQ CBR CBS 180.000 0.0 1 +7OH const_9 CAD CBQ CBV CBU 180.000 0.0 1 +7OH const_10 CBQ CBR CBS NBT 0.000 0.0 1 +7OH const_11 CAZ CBA NBB CBC 0.000 0.0 1 +7OH const_12 CBR CBS NBT CBU 0.000 0.0 1 +7OH const_13 CBV CBU NBT CBS 0.000 0.0 1 +7OH const_14 NBT CBU CBV CBQ 0.000 0.0 1 +7OH const_15 CAD CAW NAX CAT 180.000 0.0 1 +7OH const_16 CAU CAV CAW CAD 180.000 0.0 1 +7OH const_17 CAC CAT NAX CAW 180.000 0.0 1 +7OH const_18 CAT CAU CAV CAW 0.000 0.0 1 +7OH const_19 CAC CAT CAU CAV 180.000 0.0 1 +7OH sp2_sp2_5 CBK CAC CAT CAU 180.000 5.0 2 +7OH sp2_sp2_6 CAR CAC CBK CBP 180.000 5.0 2 +7OH sp2_sp2_7 CBK CAC CAR CAQ 180.000 5.0 2 +7OH const_20 CBD CBC NBB CBA 0.000 0.0 1 +7OH const_21 CAC CBK CBL CBM 180.000 0.0 1 +7OH const_22 CAC CBK CBP CBO 180.000 0.0 1 +7OH const_23 CBK CBL CBM NBN 0.000 0.0 1 +7OH const_24 CBL CBM NBN CBO 0.000 0.0 1 +7OH const_25 CBP CBO NBN CBM 0.000 0.0 1 +7OH const_26 NBN CBO CBP CBK 0.000 0.0 1 +7OH const_27 CAC CAR NAS CAO 180.000 0.0 1 +7OH const_28 CAP CAQ CAR CAC 180.000 0.0 1 +7OH const_29 CAB CAO NAS CAR 180.000 0.0 1 +7OH const_30 CAO CAP CAQ CAR 0.000 0.0 1 +7OH const_31 CAB CAO CAP CAQ 180.000 0.0 1 +7OH const_32 NBB CBC CBD CAY 0.000 0.0 1 +7OH sp2_sp2_8 CBE CAB CAO CAP 180.000 5.0 2 +7OH sp2_sp2_9 CAO CAB CBE CBF 180.000 5.0 2 +7OH const_33 CAB CBE CBF CBG 180.000 0.0 1 +7OH const_34 CAB CBE CBJ CBI 180.000 0.0 1 +7OH const_35 CBE CBF CBG NBH 0.000 0.0 1 +7OH const_36 CBF CBG NBH CBI 0.000 0.0 1 +7OH const_37 CBJ CBI NBH CBG 0.000 0.0 1 +7OH const_38 NBH CBI CBJ CBE 0.000 0.0 1 +7OH const_39 CAA CAY CBD CBC 180.000 0.0 1 +7OH sp2_sp2_10 CAJ CAA CAY CAZ 180.000 5.0 2 +7OH sp2_sp2_11 CAJ CAA CAH NAI 0.000 5.0 2 +7OH sp2_sp2_12 CAH CAA CAJ NAN 0.000 5.0 2 +7OH const_40 CAA CAJ NAN CAM 180.000 0.0 1 +7OH const_41 CAA CAJ CAK CAL 180.000 0.0 1 +7OH const_42 CAJ CAK CAL CAM 0.000 0.0 1 +7OH const_43 CAK CAL CAM CAB 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +7OH plan-13 FE 0.060 +7OH plan-13 NAS 0.060 +7OH plan-13 CAR 0.060 +7OH plan-13 CAO 0.060 +7OH plan-14 FE 0.060 +7OH plan-14 NAX 0.060 +7OH plan-14 CAT 0.060 +7OH plan-14 CAW 0.060 +7OH plan-15 FE 0.060 +7OH plan-15 NAN 0.060 +7OH plan-15 CAM 0.060 +7OH plan-15 CAJ 0.060 +7OH plan-16 FE 0.060 +7OH plan-16 NAI 0.060 +7OH plan-16 CAE 0.060 +7OH plan-16 CAH 0.060 7OH plan-1 CAA 0.020 7OH plan-1 CAY 0.020 7OH plan-1 CAZ 0.020 @@ -673,14 +656,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7OH acedrg 289 "dictionary generator" -7OH acedrg_database 12 "data source" -7OH rdkit 2019.09.1 "Chemoinformatics tool" -7OH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7OH servalcat 0.4.62 'optimization tool' +7OH acedrg 311 'dictionary generator' +7OH 'acedrg_database' 12 'data source' +7OH rdkit 2019.09.1 'Chemoinformatics tool' +7OH servalcat 0.4.93 'optimization tool' +7OH metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7PR.cif b/7/7PR.cif index 2750baa50a..052fb95f9d 100644 --- a/7/7PR.cif +++ b/7/7PR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 7PR 7PR "praseodymium triacetate" NON-POLYMER 21 12 . data_comp_7PR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,28 +20,28 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7PR PR PR PR PR 3.00 0.638 0.261 27.996 -7PR C1 C1 C C 0 3.345 1.118 26.287 -7PR C2 C2 C C 0 -1.276 -2.382 28.044 -7PR C3 C3 C CH3 0 -0.632 -3.222 26.975 -7PR O5 O5 O O 0 3.371 1.445 25.079 -7PR C C C CH3 0 3.788 2.126 27.310 -7PR O O O OC -1 2.969 -0.002 26.698 -7PR O3 O3 O OC -1 -0.824 2.477 27.638 -7PR C4 C4 C C 0 -0.064 3.450 27.428 -7PR O4 O4 O O 0 0.590 4.029 28.322 -7PR C5 C5 C CH3 0 0.073 3.957 26.019 -7PR O1 O1 O OC -1 -0.547 -1.901 28.940 -7PR O2 O2 O O 0 -2.513 -2.207 27.981 -7PR H1 H1 H H 0 0.314 -3.320 27.161 -7PR H2 H2 H H 0 -0.746 -2.795 26.113 -7PR H3 H3 H H 0 -1.047 -4.097 26.956 -7PR H4 H4 H H 0 4.049 2.948 26.868 -7PR H5 H5 H H 0 4.544 1.776 27.805 -7PR H6 H6 H H 0 3.061 2.309 27.924 -7PR H7 H7 H H 0 -0.469 3.418 25.423 -7PR H8 H8 H H 0 1.000 3.904 25.743 -7PR H9 H9 H H 0 -0.222 4.879 25.975 +7PR PR PR PR PR 3.00 0.255 0.421 27.309 +7PR C1 C1 C C 0 3.252 0.905 25.866 +7PR C2 C2 C C 0 -1.388 -2.293 28.319 +7PR C3 C3 C CH3 0 -1.197 -2.813 26.921 +7PR O5 O5 O O 0 4.419 0.486 26.036 +7PR C C C CH3 0 2.984 2.370 26.072 +7PR O O O OC -1 2.292 0.176 25.530 +7PR O3 O3 O OC -1 -0.991 2.798 27.605 +7PR C4 C4 C C 0 -0.142 3.718 27.612 +7PR O4 O4 O O 0 0.702 3.880 28.521 +7PR C5 C5 C CH3 0 -0.128 4.687 26.463 +7PR O1 O1 O OC -1 -0.443 -1.672 28.856 +7PR O2 O2 O O 0 -2.487 -2.508 28.876 +7PR H1 H1 H H 0 -0.307 -2.591 26.607 +7PR H2 H2 H H 0 -1.854 -2.412 26.332 +7PR H3 H3 H H 0 -1.307 -3.776 26.915 +7PR H4 H4 H H 0 3.822 2.842 26.195 +7PR H5 H5 H H 0 2.431 2.493 26.857 +7PR H6 H6 H H 0 2.526 2.729 25.297 +7PR H7 H7 H H 0 -0.824 4.454 25.829 +7PR H8 H8 H H 0 0.733 4.655 26.019 +7PR H9 H9 H H 0 -0.285 5.585 26.792 loop_ _chem_comp_acedrg.comp_id @@ -80,9 +79,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7PR O3 PR SING n 2.69 0.2 2.69 0.2 -7PR PR O1 SING n 2.69 0.2 2.69 0.2 -7PR PR O SING n 2.69 0.2 2.69 0.2 +7PR O3 PR SINGLE n 2.69 0.2 2.69 0.2 +7PR PR O1 SINGLE n 2.69 0.2 2.69 0.2 +7PR PR O SINGLE n 2.69 0.2 2.69 0.2 7PR C1 O5 DOUBLE n 1.251 0.0200 1.251 0.0200 7PR C1 C SINGLE n 1.502 0.0200 1.502 0.0200 7PR C1 O SINGLE n 1.251 0.0200 1.251 0.0200 @@ -139,9 +138,9 @@ _chem_comp_angle.value_angle_esd 7PR H7 C5 H8 109.386 2.29 7PR H7 C5 H9 109.386 2.29 7PR H8 C5 H9 109.386 2.29 -7PR O1 PR O3 120.001 5.0 -7PR O1 PR O 120.001 5.0 -7PR O3 PR O 119.999 5.0 +7PR O1 PR O3 120.0 5.0 +7PR O1 PR O 120.0 5.0 +7PR O3 PR O 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -153,9 +152,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7PR sp2_sp3_1 O5 C1 C H4 0.000 20.0 6 -7PR sp2_sp3_7 O1 C2 C3 H1 0.000 20.0 6 -7PR sp2_sp3_13 O3 C4 C5 H7 0.000 20.0 6 +7PR sp2_sp3_1 O5 C1 C H4 0.000 20.0 6 +7PR sp2_sp3_2 O1 C2 C3 H1 0.000 20.0 6 +7PR sp2_sp3_3 O3 C4 C5 H7 0.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -180,14 +179,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7PR acedrg 290 "dictionary generator" -7PR acedrg_database 12 "data source" -7PR rdkit 2019.09.1 "Chemoinformatics tool" -7PR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7PR servalcat 0.4.62 'optimization tool' +7PR acedrg 311 'dictionary generator' +7PR 'acedrg_database' 12 'data source' +7PR rdkit 2019.09.1 'Chemoinformatics tool' +7PR servalcat 0.4.93 'optimization tool' +7PR metalCoord 0.1.63 'metal coordination analysis' diff --git a/7/7Q8.cif b/7/7Q8.cif index 2c895be3c0..830a4fa061 100644 --- a/7/7Q8.cif +++ b/7/7Q8.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 7Q8 7Q8 . NON-POLYMER 32 19 . data_comp_7Q8 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,39 +20,39 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -7Q8 IN1 IN1 IN IN 2.00 33.301 -1.347 30.967 -7Q8 C1 C1 C CR66 0 32.108 1.999 28.535 -7Q8 C6 C6 C CR66 0 32.340 0.612 28.706 -7Q8 C7 C7 C CR16 0 31.624 2.737 29.631 -7Q8 C8 C8 C CR16 0 31.395 2.102 30.811 -7Q8 C9 C9 C CR6 0 31.638 0.712 30.900 -7Q8 N1 N1 N NRD6 0 32.110 -0.018 29.899 -7Q8 C10 C10 C C1 0 31.421 0.006 32.170 -7Q8 N2 N2 N N 0 31.946 -1.125 32.401 -7Q8 N3 N3 N N 0 31.043 -2.135 32.703 -7Q8 C13 C13 C C 0 31.196 -3.271 32.120 -7Q8 S1 S1 S S1 -1 31.934 -3.301 30.618 -7Q8 N4 N4 N NH0 0 30.783 -4.389 32.729 -7Q8 C16 C16 C CH3 0 29.409 -4.891 32.570 -7Q8 C17 C17 C CH3 0 31.684 -5.179 33.587 -7Q8 C2 C2 C CR16 0 32.825 -0.141 27.618 -7Q8 C3 C3 C CR16 0 33.065 0.464 26.418 -7Q8 C4 C4 C CR16 0 32.836 1.837 26.247 -7Q8 C5 C5 C CR16 0 32.368 2.591 27.278 -7Q8 CL1 CL1 CL CL -1 34.716 -2.763 32.363 -7Q8 H1 H1 H H 0 31.459 3.661 29.544 -7Q8 H2 H2 H H 0 31.071 2.578 31.556 -7Q8 H3 H3 H H 0 30.946 0.442 32.866 -7Q8 H6 H6 H H 0 28.902 -4.285 31.999 -7Q8 H7 H7 H H 0 28.976 -4.946 33.442 -7Q8 H8 H8 H H 0 29.428 -5.775 32.162 -7Q8 H9 H9 H H 0 32.561 -4.756 33.623 -7Q8 H10 H10 H H 0 31.778 -6.079 33.223 -7Q8 H11 H11 H H 0 31.317 -5.232 34.488 -7Q8 H12 H12 H H 0 32.983 -1.066 27.723 -7Q8 H13 H13 H H 0 33.389 -0.049 25.696 -7Q8 H14 H14 H H 0 33.007 2.239 25.411 -7Q8 H15 H15 H H 0 32.218 3.512 27.152 +7Q8 IN1 IN1 IN IN 2.00 31.901 -2.276 30.050 +7Q8 C1 C1 C CR66 0 32.480 2.174 28.561 +7Q8 C6 C6 C CR66 0 32.418 0.759 28.605 +7Q8 C7 C7 C CR16 0 32.172 2.895 29.730 +7Q8 C8 C8 C CR16 0 31.828 2.218 30.859 +7Q8 C9 C9 C CR6 0 31.789 0.806 30.821 +7Q8 N1 N1 N NRD6 1 32.070 0.087 29.746 +7Q8 C10 C10 C C1 0 31.423 0.032 32.012 +7Q8 N2 N2 N N 1 31.395 -1.237 31.957 +7Q8 N3 N3 N N 0 31.037 -1.877 33.137 +7Q8 C13 C13 C C 0 30.978 -3.170 33.185 +7Q8 S1 S1 S S1 -1 31.369 -3.896 31.714 +7Q8 N4 N4 N NH0 0 30.624 -3.829 34.350 +7Q8 C16 C16 C CH3 0 30.542 -5.311 34.459 +7Q8 C17 C17 C CH3 0 30.287 -3.118 35.616 +7Q8 C2 C2 C CR16 0 32.724 0.024 27.440 +7Q8 C3 C3 C CR16 0 33.073 0.673 26.292 +7Q8 C4 C4 C CR16 0 33.134 2.073 26.247 +7Q8 C5 C5 C CR16 0 32.845 2.811 27.353 +7Q8 CL1 CL1 CL CL -1 32.371 -4.617 30.555 +7Q8 H1 H1 H H 0 32.206 3.837 29.729 +7Q8 H2 H2 H H 0 31.618 2.681 31.652 +7Q8 H3 H3 H H 0 31.208 0.477 32.825 +7Q8 H6 H6 H H 0 30.771 -5.726 33.614 +7Q8 H7 H7 H H 0 29.635 -5.571 34.704 +7Q8 H8 H8 H H 0 31.162 -5.623 35.143 +7Q8 H9 H9 H H 0 30.354 -2.157 35.493 +7Q8 H10 H10 H H 0 30.905 -3.391 36.319 +7Q8 H11 H11 H H 0 29.376 -3.340 35.884 +7Q8 H12 H12 H H 0 32.686 -0.917 27.456 +7Q8 H13 H13 H H 0 33.275 0.172 25.518 +7Q8 H14 H14 H H 0 33.377 2.506 25.445 +7Q8 H15 H15 H H 0 32.890 3.750 27.312 loop_ _chem_comp_acedrg.comp_id @@ -102,10 +101,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -7Q8 N2 IN1 SING n 2.13 0.2 2.13 0.2 -7Q8 IN1 CL1 SING n 2.44 0.2 2.44 0.2 -7Q8 S1 IN1 SING n 2.47 0.2 2.47 0.2 -7Q8 N1 IN1 SING n 2.13 0.2 2.13 0.2 +7Q8 N2 IN1 SINGLE n 2.13 0.2 2.13 0.2 +7Q8 IN1 CL1 SINGLE n 2.44 0.2 2.44 0.2 +7Q8 S1 IN1 SINGLE n 2.47 0.2 2.47 0.2 +7Q8 N1 IN1 SINGLE n 2.13 0.2 2.13 0.2 7Q8 C1 C6 SINGLE y 1.418 0.0100 1.418 0.0100 7Q8 C1 C7 DOUBLE y 1.409 0.0100 1.409 0.0100 7Q8 C1 C5 SINGLE y 1.414 0.0112 1.414 0.0112 @@ -146,64 +145,62 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -7Q8 IN1 S1 C13 109.47 5.0 -7Q8 C6 C1 C7 118.821 1.50 -7Q8 C6 C1 C5 119.051 1.50 -7Q8 C7 C1 C5 122.128 1.50 -7Q8 C1 C6 N1 122.136 1.50 -7Q8 C1 C6 C2 119.291 1.50 -7Q8 N1 C6 C2 118.573 1.50 -7Q8 C1 C7 C8 119.587 1.50 -7Q8 C1 C7 H1 120.022 1.50 -7Q8 C8 C7 H1 120.390 1.50 -7Q8 C7 C8 C9 118.659 1.50 -7Q8 C7 C8 H2 120.764 1.50 -7Q8 C9 C8 H2 120.577 1.50 -7Q8 C8 C9 N1 123.356 1.50 -7Q8 C8 C9 C10 120.828 1.50 -7Q8 N1 C9 C10 115.816 1.50 -7Q8 C6 N1 C9 117.441 1.50 -7Q8 C9 C10 N2 120.983 2.86 -7Q8 C9 C10 H3 119.740 2.34 -7Q8 N2 C10 H3 119.277 1.50 -7Q8 C10 N2 N3 112.971 3.00 -7Q8 N2 N3 C13 119.278 2.42 -7Q8 N3 C13 S1 121.746 3.00 -7Q8 N3 C13 N4 117.631 3.00 -7Q8 S1 C13 N4 120.623 3.00 -7Q8 C13 N4 C16 122.001 3.00 -7Q8 C13 N4 C17 122.001 3.00 -7Q8 C16 N4 C17 115.999 1.63 -7Q8 N4 C16 H6 109.472 1.50 -7Q8 N4 C16 H7 109.472 1.50 -7Q8 N4 C16 H8 109.472 1.50 -7Q8 H6 C16 H7 109.430 1.62 -7Q8 H6 C16 H8 109.430 1.62 -7Q8 H7 C16 H8 109.430 1.62 -7Q8 N4 C17 H9 109.472 1.50 -7Q8 N4 C17 H10 109.472 1.50 -7Q8 N4 C17 H11 109.472 1.50 -7Q8 H9 C17 H10 109.430 1.62 -7Q8 H9 C17 H11 109.430 1.62 -7Q8 H10 C17 H11 109.430 1.62 -7Q8 C6 C2 C3 120.245 1.50 -7Q8 C6 C2 H12 119.624 1.50 -7Q8 C3 C2 H12 120.128 1.50 -7Q8 C2 C3 C4 120.745 1.50 -7Q8 C2 C3 H13 119.546 1.50 -7Q8 C4 C3 H13 119.708 1.50 -7Q8 C3 C4 C5 120.348 1.50 -7Q8 C3 C4 H14 119.812 1.50 -7Q8 C5 C4 H14 119.842 1.50 -7Q8 C1 C5 C4 120.320 1.50 -7Q8 C1 C5 H15 119.930 1.50 -7Q8 C4 C5 H15 119.750 1.50 -7Q8 CL1 IN1 N1 180.0 5.0 -7Q8 CL1 IN1 N2 90.0 5.0 -7Q8 CL1 IN1 S1 90.0 5.0 -7Q8 N1 IN1 N2 90.0 5.0 -7Q8 N1 IN1 S1 90.0 5.0 -7Q8 N2 IN1 S1 90.0 5.0 +7Q8 IN1 N2 C10 123.5145 5.0 +7Q8 IN1 N2 N3 123.5145 5.0 +7Q8 IN1 S1 C13 109.47 5.0 +7Q8 IN1 N1 C6 121.2795 5.0 +7Q8 IN1 N1 C9 121.2795 5.0 +7Q8 C6 C1 C7 118.821 1.50 +7Q8 C6 C1 C5 119.051 1.50 +7Q8 C7 C1 C5 122.128 1.50 +7Q8 C1 C6 N1 122.136 1.50 +7Q8 C1 C6 C2 119.291 1.50 +7Q8 N1 C6 C2 118.573 1.50 +7Q8 C1 C7 C8 119.587 1.50 +7Q8 C1 C7 H1 120.022 1.50 +7Q8 C8 C7 H1 120.390 1.50 +7Q8 C7 C8 C9 118.659 1.50 +7Q8 C7 C8 H2 120.764 1.50 +7Q8 C9 C8 H2 120.577 1.50 +7Q8 C8 C9 N1 123.356 1.50 +7Q8 C8 C9 C10 120.828 1.50 +7Q8 N1 C9 C10 115.816 1.50 +7Q8 C6 N1 C9 117.441 1.50 +7Q8 C9 C10 N2 120.983 2.86 +7Q8 C9 C10 H3 119.740 2.34 +7Q8 N2 C10 H3 119.277 1.50 +7Q8 C10 N2 N3 112.971 3.00 +7Q8 N2 N3 C13 119.278 2.42 +7Q8 N3 C13 S1 121.746 3.00 +7Q8 N3 C13 N4 117.631 3.00 +7Q8 S1 C13 N4 120.623 3.00 +7Q8 C13 N4 C16 122.001 3.00 +7Q8 C13 N4 C17 122.001 3.00 +7Q8 C16 N4 C17 115.999 1.63 +7Q8 N4 C16 H6 109.472 1.50 +7Q8 N4 C16 H7 109.472 1.50 +7Q8 N4 C16 H8 109.472 1.50 +7Q8 H6 C16 H7 109.430 1.62 +7Q8 H6 C16 H8 109.430 1.62 +7Q8 H7 C16 H8 109.430 1.62 +7Q8 N4 C17 H9 109.472 1.50 +7Q8 N4 C17 H10 109.472 1.50 +7Q8 N4 C17 H11 109.472 1.50 +7Q8 H9 C17 H10 109.430 1.62 +7Q8 H9 C17 H11 109.430 1.62 +7Q8 H10 C17 H11 109.430 1.62 +7Q8 C6 C2 C3 120.245 1.50 +7Q8 C6 C2 H12 119.624 1.50 +7Q8 C3 C2 H12 120.128 1.50 +7Q8 C2 C3 C4 120.745 1.50 +7Q8 C2 C3 H13 119.546 1.50 +7Q8 C4 C3 H13 119.708 1.50 +7Q8 C3 C4 C5 120.348 1.50 +7Q8 C3 C4 H14 119.812 1.50 +7Q8 C5 C4 H14 119.842 1.50 +7Q8 C1 C5 C4 120.320 1.50 +7Q8 C1 C5 H15 119.930 1.50 +7Q8 C4 C5 H15 119.750 1.50 loop_ _chem_comp_tor.comp_id @@ -215,41 +212,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -7Q8 const_sp2_sp2_1 C7 C1 C6 N1 0.000 0.0 1 -7Q8 const_sp2_sp2_4 C5 C1 C6 C2 0.000 0.0 1 -7Q8 const_37 C6 C1 C5 C4 0.000 0.0 1 -7Q8 const_40 C7 C1 C5 H15 0.000 0.0 1 -7Q8 const_33 C6 C1 C7 C8 0.000 0.0 1 -7Q8 const_36 C5 C1 C7 H1 0.000 0.0 1 -7Q8 sp2_sp3_1 C13 N4 C16 H6 0.000 20.0 6 -7Q8 sp2_sp3_7 C13 N4 C17 H9 0.000 20.0 6 -7Q8 const_sp2_sp2_9 C6 C2 C3 C4 0.000 0.0 1 -7Q8 const_12 H12 C2 C3 H13 0.000 0.0 1 -7Q8 const_13 C2 C3 C4 C5 0.000 0.0 1 -7Q8 const_16 H13 C3 C4 H14 0.000 0.0 1 -7Q8 const_17 C3 C4 C5 C1 0.000 0.0 1 -7Q8 const_20 H14 C4 C5 H15 0.000 0.0 1 -7Q8 const_sp2_sp2_5 C3 C2 C6 C1 0.000 0.0 1 -7Q8 const_sp2_sp2_8 H12 C2 C6 N1 0.000 0.0 1 -7Q8 const_21 C1 C6 N1 C9 0.000 0.0 1 -7Q8 const_29 C1 C7 C8 C9 0.000 0.0 1 -7Q8 const_32 H1 C7 C8 H2 0.000 0.0 1 -7Q8 const_25 C7 C8 C9 N1 0.000 0.0 1 -7Q8 const_28 H2 C8 C9 C10 0.000 0.0 1 -7Q8 const_23 C8 C9 N1 C6 0.000 0.0 1 -7Q8 sp2_sp2_41 N2 C10 C9 C8 180.000 5.0 2 -7Q8 sp2_sp2_44 H3 C10 C9 N1 180.000 5.0 2 -7Q8 sp2_sp2_45 C9 C10 N2 N3 180.000 5.0 2 -7Q8 sp2_sp2_47 C10 N2 N3 C13 180.000 5.0 2 -7Q8 sp2_sp2_48 S1 C13 N3 N2 180.000 5.0 2 -7Q8 sp2_sp2_50 N3 C13 N4 C16 180.000 5.0 2 -7Q8 sp2_sp2_53 S1 C13 N4 C17 180.000 5.0 2 +7Q8 const_0 C7 C1 C6 N1 0.000 0.0 1 +7Q8 const_1 C6 C1 C5 C4 0.000 0.0 1 +7Q8 const_2 C6 C1 C7 C8 0.000 0.0 1 +7Q8 sp2_sp3_1 C13 N4 C16 H6 0.000 20.0 6 +7Q8 sp2_sp3_2 C13 N4 C17 H9 0.000 20.0 6 +7Q8 const_3 C6 C2 C3 C4 0.000 0.0 1 +7Q8 const_4 C2 C3 C4 C5 0.000 0.0 1 +7Q8 const_5 C3 C4 C5 C1 0.000 0.0 1 +7Q8 const_6 C3 C2 C6 C1 0.000 0.0 1 +7Q8 const_7 C1 C6 N1 C9 0.000 0.0 1 +7Q8 const_8 C1 C7 C8 C9 0.000 0.0 1 +7Q8 const_9 C7 C8 C9 C10 180.000 0.0 1 +7Q8 const_10 C10 C9 N1 C6 180.000 0.0 1 +7Q8 sp2_sp2_1 N2 C10 C9 C8 180.000 5.0 2 +7Q8 sp2_sp2_2 C9 C10 N2 N3 180.000 5.0 2 +7Q8 sp2_sp2_3 C10 N2 N3 C13 180.000 5.0 2 +7Q8 sp2_sp2_4 S1 C13 N3 N2 180.000 5.0 2 +7Q8 sp2_sp2_5 N3 C13 N4 C16 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +7Q8 plan-6 IN1 0.060 +7Q8 plan-6 N2 0.060 +7Q8 plan-6 C10 0.060 +7Q8 plan-6 N3 0.060 +7Q8 plan-7 IN1 0.060 +7Q8 plan-7 N1 0.060 +7Q8 plan-7 C6 0.060 +7Q8 plan-7 C9 0.060 7Q8 plan-1 C1 0.020 7Q8 plan-1 C2 0.020 7Q8 plan-1 C3 0.020 @@ -309,14 +303,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -7Q8 acedrg 289 "dictionary generator" -7Q8 acedrg_database 12 "data source" -7Q8 rdkit 2019.09.1 "Chemoinformatics tool" -7Q8 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -7Q8 servalcat 0.4.62 'optimization tool' +7Q8 acedrg 311 'dictionary generator' +7Q8 'acedrg_database' 12 'data source' +7Q8 rdkit 2019.09.1 'Chemoinformatics tool' +7Q8 servalcat 0.4.93 'optimization tool' +7Q8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/82N.cif b/8/82N.cif index d3cd1d16e6..2c652870ef 100644 --- a/8/82N.cif +++ b/8/82N.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 82N 82N "NICKEL IRON CLSUTER WITH CYANIDE BOUND" NON-POLYMER 6 6 . data_comp_82N - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -82N NI NI NI NI 5.00 54.190 12.188 46.801 -82N FE1 FE1 FE FE 6.00 52.820 9.853 49.021 -82N FE3 FE3 FE FE 6.00 55.058 9.090 47.599 -82N FE4 FE4 FE FE 6.00 54.876 10.650 49.869 -82N C C C C -1 55.096 13.881 46.802 -82N N N N NSP 0 55.686 14.985 46.789 -82N S1 S1 S S -2 55.848 11.301 47.924 -82N S2 S2 S S -2 54.410 8.420 49.779 -82N S3 S3 S S -2 52.940 11.814 50.179 -82N S4 S4 S S -2 53.156 10.258 46.802 +82N NI NI NI NI 5.00 55.000 12.394 47.272 +82N FE3 FE3 FE FE 6.00 54.830 9.110 47.282 +82N FE4 FE4 FE FE 6.00 54.900 10.464 50.446 +82N FE1 FE1 FE FE 6.00 52.328 10.630 48.602 +82N C C C C -1 54.087 13.769 46.330 +82N N N N NSP 0 53.487 14.674 45.711 +82N S1 S1 S S -2 55.995 10.770 48.331 +82N S2 S2 S S -2 53.586 8.919 49.239 +82N S3 S3 S S -2 53.105 12.003 50.201 +82N S4 S4 S S -2 53.514 10.911 46.695 loop_ _chem_comp_acedrg.comp_id @@ -53,18 +52,18 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -82N C NI SING n 1.92 0.05 1.92 0.05 -82N NI S1 SING n 2.19 0.03 2.19 0.03 -82N NI S4 SING n 2.19 0.03 2.19 0.03 -82N S1 FE3 SING n 2.37 0.2 2.37 0.2 -82N S1 FE4 SING n 2.27 0.04 2.27 0.04 -82N FE1 S2 SING n 2.27 0.04 2.27 0.04 -82N FE1 S3 SING n 2.28 0.04 2.28 0.04 -82N FE1 S4 SING n 2.28 0.04 2.28 0.04 -82N S2 FE3 SING n 2.37 0.2 2.37 0.2 -82N S2 FE4 SING n 2.28 0.04 2.28 0.04 -82N S3 FE4 SING n 2.28 0.04 2.28 0.04 -82N FE3 S4 SING n 2.37 0.2 2.37 0.2 +82N C NI SINGLE n 1.9 0.04 1.9 0.04 +82N NI S1 SINGLE n 2.17 0.03 2.17 0.03 +82N NI S4 SINGLE n 2.17 0.03 2.17 0.03 +82N S1 FE3 SINGLE n 2.33 0.1 2.33 0.1 +82N S1 FE4 SINGLE n 2.33 0.1 2.33 0.1 +82N FE1 S2 SINGLE n 2.33 0.1 2.33 0.1 +82N FE1 S3 SINGLE n 2.33 0.1 2.33 0.1 +82N FE1 S4 SINGLE n 2.33 0.1 2.33 0.1 +82N S2 FE3 SINGLE n 2.33 0.1 2.33 0.1 +82N S2 FE4 SINGLE n 2.33 0.1 2.33 0.1 +82N S3 FE4 SINGLE n 2.33 0.1 2.33 0.1 +82N FE3 S4 SINGLE n 2.33 0.1 2.33 0.1 82N C N TRIPLE n 1.250 0.0200 1.250 0.0200 loop_ @@ -74,30 +73,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -82N NI C N 180.00 5.0 -82N S3 FE1 S2 109.495 7.609 -82N S3 FE1 S4 109.495 7.609 -82N S2 FE1 S4 109.495 7.609 -82N S3 FE4 S1 109.495 7.609 -82N S3 FE4 S2 109.495 7.609 -82N S1 FE4 S2 109.495 7.609 -82N C NI S1 90.0 5.0 -82N C NI S4 180.0 5.0 -82N S1 NI S4 90.0 5.0 +82N NI C N 180.00 5.0 +82N NI S1 FE3 109.47 5.0 +82N NI S1 FE4 109.47 5.0 +82N NI S4 FE1 109.47 5.0 +82N NI S4 FE3 109.47 5.0 +82N FE3 S1 FE4 109.47 5.0 +82N FE3 S2 FE1 109.47 5.0 +82N FE3 S2 FE4 109.47 5.0 +82N FE3 S4 FE1 109.47 5.0 +82N FE4 S2 FE1 109.47 5.0 +82N FE4 S3 FE1 109.47 5.0 +82N S2 FE1 S3 120.0 5.0 +82N S2 FE1 S4 120.0 5.0 +82N S3 FE1 S4 120.0 5.0 +82N S1 FE3 S2 101.53 5.0 +82N S1 FE3 S4 101.54 5.0 +82N S2 FE3 S4 101.54 5.0 +82N S1 FE4 S2 101.54 5.0 +82N S1 FE4 S3 101.54 5.0 +82N S2 FE4 S3 101.53 5.0 +82N C NI S1 180.0 5.0 +82N C NI S4 90.0 5.0 +82N S1 NI S4 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -82N acedrg 289 "dictionary generator" -82N acedrg_database 12 "data source" -82N rdkit 2019.09.1 "Chemoinformatics tool" -82N servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -82N servalcat 0.4.62 'optimization tool' +82N acedrg 311 'dictionary generator' +82N 'acedrg_database' 12 'data source' +82N rdkit 2019.09.1 'Chemoinformatics tool' +82N servalcat 0.4.93 'optimization tool' +82N metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/830.cif b/8/830.cif index 4e91052b5a..13083d1907 100644 --- a/8/830.cif +++ b/8/830.cif @@ -20,50 +20,50 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -830 KOAC KOAC K K 1.00 21.634 52.111 32.342 -830 KOAD KOAD K K 1.00 24.378 49.375 37.339 -830 CAJ CAJ C CR16 0 13.375 58.881 36.599 -830 CAF CAF C CR16 0 12.815 60.099 36.251 -830 CAE CAE C CR16 0 12.287 60.927 37.209 -830 CAG CAG C CR16 0 12.311 60.542 38.527 -830 CAK CAK C CR16 0 12.862 59.327 38.897 -830 CAV CAV C CR6 0 13.387 58.502 37.927 -830 OAS OAS O O 0 13.906 57.316 38.472 -830 CAW CAW C CR6 0 14.648 56.208 38.055 -830 CAM CAM C CR16 0 15.269 56.031 36.828 -830 CAL CAL C CR16 0 14.706 55.223 39.014 -830 CAH CAH C CR16 0 15.401 54.060 38.746 -830 CAI CAI C CR16 0 16.029 53.880 37.531 -830 CAU CAU C CR6 0 15.979 54.868 36.555 -830 CAP CAP C CH2 0 16.659 54.684 35.214 -830 CAN CAN C CH2 0 17.968 55.464 35.008 -830 CAO CAO C CH2 0 19.151 54.966 35.828 -830 NAR NAR N NH1 0 19.577 53.613 35.478 -830 CAT CAT C C 0 19.498 52.516 36.253 -830 OAA OAA O O 0 19.120 52.521 37.427 -830 CAQ CAQ C CH2 0 19.886 51.213 35.582 -830 PAX PAX P P 0 21.669 50.861 35.639 -830 OAC OAC O OP -1 22.378 52.023 34.946 -830 OAD OAD O OP -1 22.058 50.758 37.112 -830 OAB OAB O O 0 21.889 49.542 34.902 -830 HAJ HAJ H H 0 13.726 58.319 35.934 -830 HAF HAF H H 0 12.800 60.360 35.344 -830 HAE HAE H H 0 11.910 61.757 36.964 -830 HAG HAG H H 0 11.949 61.110 39.189 -830 HAK HAK H H 0 12.876 59.067 39.806 -830 HAM HAM H H 0 15.235 56.708 36.174 -830 HAL HAL H H 0 14.276 55.342 39.847 -830 HAH HAH H H 0 15.444 53.385 39.400 -830 HAI HAI H H 0 16.500 53.080 37.361 -830 HAP HAP H H 0 16.031 54.947 34.510 -830 HAPA HAPA H H 0 16.835 53.729 35.075 -830 HAN HAN H H 0 17.812 56.411 35.234 -830 HANA HANA H H 0 18.215 55.422 34.054 -830 HAO HAO H H 0 18.921 54.998 36.779 -830 HAOA HAOA H H 0 19.908 55.573 35.695 -830 HNAR HNAR H H 0 19.932 53.545 34.678 -830 HAQ HAQ H H 0 19.602 51.231 34.652 -830 HAQA HAQA H H 0 19.423 50.479 36.022 +830 KOAC KOAC K K 1.00 23.080 52.741 34.992 +830 KOAD KOAD K K 1.00 23.847 48.841 35.714 +830 CAJ CAJ C CR16 0 12.966 58.321 36.647 +830 CAF CAF C CR16 0 12.151 59.302 36.109 +830 CAE CAE C CR16 0 11.783 60.393 36.857 +830 CAG CAG C CR16 0 12.220 60.507 38.155 +830 CAK CAK C CR16 0 13.029 59.533 38.716 +830 CAV CAV C CR6 0 13.390 58.443 37.956 +830 OAS OAS O O 0 14.208 57.507 38.605 +830 CAW CAW C CR6 0 15.065 56.509 38.135 +830 CAM CAM C CR16 0 15.784 56.566 36.951 +830 CAL CAL C CR16 0 15.059 55.366 38.899 +830 CAH CAH C CR16 0 15.836 54.296 38.509 +830 CAI CAI C CR16 0 16.585 54.356 37.352 +830 CAU CAU C CR6 0 16.588 55.500 36.562 +830 CAP CAP C CH2 0 17.406 55.572 35.289 +830 CAN CAN C CH2 0 18.880 56.000 35.429 +830 CAO CAO C CH2 0 19.808 55.005 36.118 +830 NAR NAR N NH1 0 19.695 53.615 35.675 +830 CAT CAT C C 0 19.639 52.526 36.465 +830 OAA OAA O O 0 19.836 52.545 37.682 +830 CAQ CAQ C CH2 0 19.241 51.235 35.777 +830 PAX PAX P P 0 20.654 50.220 35.255 +830 OAC OAC O OP -1 21.309 50.936 34.076 +830 OAD OAD O OP -1 21.598 50.119 36.451 +830 OAB OAB O O 0 20.101 48.855 34.853 +830 HAJ HAJ H H 0 13.207 57.569 36.132 +830 HAF HAF H H 0 11.854 59.221 35.217 +830 HAE HAE H H 0 11.233 61.062 36.481 +830 HAG HAG H H 0 11.968 61.256 38.671 +830 HAK HAK H H 0 13.327 59.615 39.610 +830 HAM HAM H H 0 15.777 57.354 36.430 +830 HAL HAL H H 0 14.544 55.321 39.690 +830 HAH HAH H H 0 15.853 53.517 39.037 +830 HAI HAI H H 0 17.114 53.618 37.102 +830 HAP HAP H H 0 16.968 56.195 34.673 +830 HAPA HAPA H H 0 17.372 54.700 34.845 +830 HAN HAN H H 0 18.913 56.846 35.935 +830 HANA HANA H H 0 19.240 56.180 34.530 +830 HAO HAO H H 0 19.642 55.042 37.082 +830 HAOA HAOA H H 0 20.733 55.293 35.981 +830 HNAR HNAR H H 0 19.695 53.508 34.803 +830 HAQ HAQ H H 0 18.694 51.435 34.997 +830 HAQA HAQA H H 0 18.703 50.703 36.389 loop_ _chem_comp_tree.comp_id @@ -175,8 +175,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -830 OAC KOAC SING n 2.710 0.04 2.710 0.04 -830 OAD KOAD SING n 2.710 0.04 2.710 0.04 +830 OAC KOAC SINGLE n 2.69 0.2 2.69 0.2 +830 OAD KOAD SINGLE n 2.69 0.2 2.69 0.2 830 CAJ CAF DOUBLE y 1.385 0.0116 1.385 0.0116 830 CAJ CAV SINGLE y 1.375 0.0137 1.375 0.0137 830 CAF CAE SINGLE y 1.376 0.0147 1.376 0.0147 @@ -407,7 +407,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -830 acedrg 300 "dictionary generator" -830 acedrg_database 12 "data source" -830 rdkit 2019.09.1 "Chemoinformatics tool" -830 servalcat 0.4.88 'optimization tool' +830 acedrg 311 'dictionary generator' +830 'acedrg_database' 12 'data source' +830 rdkit 2019.09.1 'Chemoinformatics tool' +830 servalcat 0.4.93 'optimization tool' +830 metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/83L.cif b/8/83L.cif index 28f25581b1..f47286e4f6 100644 --- a/8/83L.cif +++ b/8/83L.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 83L 83L "10,20-Diphenyl-5,15-diaza-porphyrin containing FE" NON-POLYMER 54 36 . data_comp_83L - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,61 +20,61 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -83L FE FE FE FE 2.00 -80.786 29.247 14.288 -83L C8 C8 C CR5 0 -79.419 26.473 14.332 -83L C7 C7 C CR15 0 -78.127 26.035 14.574 -83L C5 C5 C CR5 0 -78.062 28.112 13.867 -83L C4 C4 C CR5 0 -78.101 30.530 14.046 -83L C3 C3 C CR15 0 -77.366 31.549 14.585 -83L C6 C6 C CR15 0 -77.299 27.057 14.282 -83L C2 C2 C CR15 0 -78.223 32.487 15.035 -83L C1 C1 C CR5 0 -79.506 32.034 14.766 -83L C32 C32 C CR16 0 -80.833 23.729 13.064 -83L C31 C31 C CR16 0 -80.817 22.352 12.914 -83L C30 C30 C CR16 0 -80.604 21.540 14.004 -83L C29 C29 C CR16 0 -80.406 22.097 15.246 -83L C28 C28 C CR16 0 -80.420 23.474 15.401 -83L C21 C21 C CR6 0 -80.634 24.307 14.311 -83L C18 C18 C C 0 -80.650 25.796 14.477 -83L N2 N2 N NRD5 -1 -79.349 27.765 13.898 -83L N6 N6 N N 0 -77.620 29.364 13.476 -83L N1 N1 N NRD5 0 -79.400 30.818 14.155 -83L C12 C12 C CR5 0 -81.896 26.398 14.760 -83L C11 C11 C CR15 0 -83.006 25.885 15.412 -83L C10 C10 C CR15 0 -83.942 26.855 15.428 -83L N3 N3 N NRD5 0 -82.181 27.681 14.393 -83L C9 C9 C CR5 0 -83.423 27.952 14.798 -83L N5 N5 N N 0 -84.042 29.173 14.594 -83L C16 C16 C CR5 0 -83.464 30.370 14.982 -83L C15 C15 C CR15 0 -84.029 31.347 15.752 -83L C14 C14 C CR15 0 -83.126 32.338 15.895 -83L N4 N4 N NRD5 -1 -82.224 30.734 14.646 -83L C13 C13 C CR5 0 -81.988 31.959 15.199 -83L C20 C20 C C 0 -80.757 32.635 15.033 -83L C22 C22 C CR6 0 -80.783 34.130 15.149 -83L C27 C27 C CR16 0 -81.003 34.925 14.032 -83L C26 C26 C CR16 0 -81.026 36.306 14.144 -83L C25 C25 C CR16 0 -80.830 36.905 15.367 -83L C24 C24 C CR16 0 -80.610 36.130 16.482 -83L C23 C23 C CR16 0 -80.586 34.749 16.376 -83L H1 H1 H H 0 -77.876 25.179 14.881 -83L H2 H2 H H 0 -76.428 31.597 14.638 -83L H3 H3 H H 0 -76.361 27.037 14.355 -83L H4 H4 H H 0 -77.995 33.301 15.452 -83L H5 H5 H H 0 -80.979 24.279 12.313 -83L H6 H6 H H 0 -80.953 21.972 12.062 -83L H7 H7 H H 0 -80.594 20.602 13.899 -83L H8 H8 H H 0 -80.260 21.542 15.993 -83L H9 H9 H H 0 -80.284 23.848 16.255 -83L H10 H10 H H 0 -83.090 25.018 15.773 -83L H11 H11 H H 0 -84.800 26.780 15.808 -83L H12 H12 H H 0 -84.895 31.340 16.121 -83L H13 H13 H H 0 -83.246 33.140 16.375 -83L H14 H14 H H 0 -81.138 34.523 13.192 -83L H15 H15 H H 0 -81.177 36.836 13.379 -83L H16 H16 H H 0 -80.846 37.846 15.440 -83L H17 H17 H H 0 -80.475 36.539 17.321 -83L H18 H18 H H 0 -80.435 34.225 17.144 +83L FE FE FE FE 2.00 -80.690 29.194 14.834 +83L C8 C8 C CR5 0 -79.418 26.356 14.246 +83L C7 C7 C CR15 0 -78.142 25.865 13.963 +83L C5 C5 C CR5 0 -78.037 28.050 14.059 +83L C4 C4 C CR5 0 -78.073 30.534 14.280 +83L C3 C3 C CR15 0 -77.385 31.705 14.271 +83L C6 C6 C CR15 0 -77.315 26.920 13.845 +83L C2 C2 C CR15 0 -78.241 32.697 14.572 +83L C1 C1 C CR5 0 -79.502 32.127 14.760 +83L C32 C32 C CR16 0 -80.157 23.538 13.144 +83L C31 C31 C CR16 0 -80.154 22.161 13.001 +83L C30 C30 C CR16 0 -80.597 21.358 14.024 +83L C29 C29 C CR16 0 -81.059 21.928 15.185 +83L C28 C28 C CR16 0 -81.064 23.305 15.333 +83L C21 C21 C CR6 0 -80.677 24.141 14.288 +83L C18 C18 C C 0 -80.647 25.640 14.475 +83L N2 N2 N NRD5 -1 -79.313 27.729 14.311 +83L N6 N6 N N 0 -77.485 29.314 14.017 +83L N1 N1 N NRD5 1 -79.357 30.768 14.582 +83L C12 C12 C CR5 0 -81.908 26.275 14.761 +83L C11 C11 C CR15 0 -83.186 25.714 14.851 +83L C10 C10 C CR15 0 -84.051 26.711 15.108 +83L N3 N3 N NRD5 1 -82.056 27.634 14.934 +83L C9 C9 C CR5 0 -83.353 27.874 15.167 +83L N5 N5 N N 0 -83.949 29.097 15.397 +83L C16 C16 C CR5 0 -83.389 30.358 15.388 +83L C15 C15 C CR15 0 -84.121 31.493 15.534 +83L C14 C14 C CR15 0 -83.285 32.544 15.459 +83L N4 N4 N NRD5 -1 -82.100 30.672 15.204 +83L C13 C13 C CR5 0 -81.992 32.044 15.275 +83L C20 C20 C C 0 -80.750 32.755 15.109 +83L C22 C22 C CR6 0 -80.824 34.263 15.189 +83L C27 C27 C CR16 0 -80.325 35.073 14.171 +83L C26 C26 C CR16 0 -80.362 36.454 14.274 +83L C25 C25 C CR16 0 -80.826 37.050 15.421 +83L C24 C24 C CR16 0 -81.268 36.271 16.463 +83L C23 C23 C CR16 0 -81.233 34.889 16.365 +83L H1 H1 H H 0 -77.897 24.961 13.867 +83L H2 H2 H H 0 -76.467 31.812 14.094 +83L H3 H3 H H 0 -76.395 26.871 13.654 +83L H4 H4 H H 0 -78.023 33.610 14.637 +83L H5 H5 H H 0 -79.865 24.077 12.428 +83L H6 H6 H H 0 -79.837 21.773 12.202 +83L H7 H7 H H 0 -80.584 20.419 13.929 +83L H8 H8 H H 0 -81.364 21.380 15.890 +83L H9 H9 H H 0 -81.397 23.684 16.129 +83L H10 H10 H H 0 -83.407 24.802 14.766 +83L H11 H11 H H 0 -84.979 26.608 15.227 +83L H12 H12 H H 0 -85.051 31.545 15.667 +83L H13 H13 H H 0 -83.533 33.449 15.536 +83L H14 H14 H H 0 -80.020 34.678 13.373 +83L H15 H15 H H 0 -80.058 36.986 13.558 +83L H16 H16 H H 0 -80.840 37.991 15.494 +83L H17 H17 H H 0 -81.586 36.677 17.252 +83L H18 H18 H H 0 -81.552 34.367 17.080 loop_ _chem_comp_acedrg.comp_id @@ -146,10 +145,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -83L N2 FE SING n 2.00 0.09 2.04 0.09 -83L N1 FE SING n 2.00 0.09 2.04 0.09 -83L FE N3 SING n 2.00 0.09 2.04 0.09 -83L FE N4 SING n 2.00 0.09 2.04 0.09 +83L N2 FE SINGLE n 2.04 0.09 2.04 0.09 +83L N1 FE SINGLE n 2.04 0.09 2.04 0.09 +83L FE N3 SINGLE n 2.04 0.09 2.04 0.09 +83L FE N4 SINGLE n 2.04 0.09 2.04 0.09 83L C32 C31 DOUBLE y 1.385 0.0100 1.385 0.0100 83L C31 C30 SINGLE y 1.376 0.0151 1.376 0.0151 83L C32 C21 SINGLE y 1.388 0.0127 1.388 0.0127 @@ -218,108 +217,116 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -83L C7 C8 N2 108.107 1.50 -83L C7 C8 C18 129.132 3.00 -83L N2 C8 C18 122.760 3.00 -83L C6 C7 C8 108.114 3.00 -83L C6 C7 H1 126.346 1.50 -83L C8 C7 H1 125.540 3.00 -83L C6 C5 N6 126.970 3.00 -83L C6 C5 N2 109.195 1.50 -83L N6 C5 N2 123.836 3.00 -83L N6 C4 C3 126.970 3.00 -83L N6 C4 N1 123.836 3.00 -83L C3 C4 N1 109.195 1.50 -83L C4 C3 C2 108.631 3.00 -83L C4 C3 H2 126.250 1.50 -83L C2 C3 H2 125.119 1.50 -83L C7 C6 C5 108.631 3.00 -83L C7 C6 H3 125.119 1.50 -83L C5 C6 H3 126.250 1.50 -83L C3 C2 C1 108.114 3.00 -83L C3 C2 H4 126.346 1.50 -83L C1 C2 H4 125.540 3.00 -83L C2 C1 N1 108.107 1.50 -83L C2 C1 C20 129.132 3.00 -83L N1 C1 C20 122.760 3.00 -83L C31 C32 C21 120.559 1.50 -83L C31 C32 H5 119.724 1.50 -83L C21 C32 H5 119.717 1.50 -83L C32 C31 C30 120.230 1.50 -83L C32 C31 H6 119.830 1.50 -83L C30 C31 H6 119.940 1.50 -83L C31 C30 C29 119.922 1.50 -83L C31 C30 H7 120.039 1.50 -83L C29 C30 H7 120.039 1.50 -83L C30 C29 C28 120.230 1.50 -83L C30 C29 H8 119.940 1.50 -83L C28 C29 H8 119.830 1.50 -83L C21 C28 C29 120.559 1.50 -83L C21 C28 H9 119.717 1.50 -83L C29 C28 H9 119.724 1.50 -83L C32 C21 C18 120.750 1.50 -83L C32 C21 C28 118.500 1.50 -83L C18 C21 C28 120.750 1.50 -83L C8 C18 C21 116.754 3.00 -83L C8 C18 C12 126.493 3.00 -83L C21 C18 C12 116.754 3.00 -83L C5 N2 C8 105.952 3.00 -83L C5 N6 C4 123.123 3.00 -83L C4 N1 C1 105.952 3.00 -83L C18 C12 N3 122.760 3.00 -83L C18 C12 C11 129.132 3.00 -83L N3 C12 C11 108.107 1.50 -83L C12 C11 C10 108.114 3.00 -83L C12 C11 H10 125.540 3.00 -83L C10 C11 H10 126.346 1.50 -83L C11 C10 C9 108.631 3.00 -83L C11 C10 H11 125.119 1.50 -83L C9 C10 H11 126.250 1.50 -83L C12 N3 C9 105.952 3.00 -83L N3 C9 C10 109.195 1.50 -83L N3 C9 N5 123.836 3.00 -83L C10 C9 N5 126.970 3.00 -83L C9 N5 C16 123.123 3.00 -83L N4 C16 N5 123.836 3.00 -83L N4 C16 C15 109.195 1.50 -83L N5 C16 C15 126.970 3.00 -83L C16 C15 C14 108.631 3.00 -83L C16 C15 H12 126.250 1.50 -83L C14 C15 H12 125.119 1.50 -83L C13 C14 C15 108.114 3.00 -83L C13 C14 H13 125.540 3.00 -83L C15 C14 H13 126.346 1.50 -83L C13 N4 C16 105.952 3.00 -83L C20 C13 N4 122.760 3.00 -83L C20 C13 C14 129.132 3.00 -83L N4 C13 C14 108.107 1.50 -83L C1 C20 C22 116.754 3.00 -83L C1 C20 C13 126.493 3.00 -83L C22 C20 C13 116.754 3.00 -83L C27 C22 C20 120.750 1.50 -83L C27 C22 C23 118.500 1.50 -83L C20 C22 C23 120.750 1.50 -83L C26 C27 C22 120.559 1.50 -83L C26 C27 H14 119.724 1.50 -83L C22 C27 H14 119.717 1.50 -83L C27 C26 C25 120.230 1.50 -83L C27 C26 H15 119.830 1.50 -83L C25 C26 H15 119.940 1.50 -83L C26 C25 C24 119.922 1.50 -83L C26 C25 H16 120.039 1.50 -83L C24 C25 H16 120.039 1.50 -83L C25 C24 C23 120.230 1.50 -83L C25 C24 H17 119.940 1.50 -83L C23 C24 H17 119.830 1.50 -83L C22 C23 C24 120.559 1.50 -83L C22 C23 H18 119.717 1.50 -83L C24 C23 H18 119.724 1.50 -83L N3 FE N2 90.000 6.00 -83L N3 FE N1 180.000 6.000 -83L N3 FE N4 90.000 6.00 -83L N2 FE N1 90.000 6.00 -83L N2 FE N4 180.000 6.000 -83L N1 FE N4 90.000 6.00 +83L FE N2 C5 127.0240 5.0 +83L FE N2 C8 127.0240 5.0 +83L FE N1 C4 127.0240 5.0 +83L FE N1 C1 127.0240 5.0 +83L FE N3 C12 127.0240 5.0 +83L FE N3 C9 127.0240 5.0 +83L FE N4 C13 127.0240 5.0 +83L FE N4 C16 127.0240 5.0 +83L C7 C8 N2 108.107 1.50 +83L C7 C8 C18 129.132 3.00 +83L N2 C8 C18 122.760 3.00 +83L C6 C7 C8 108.114 3.00 +83L C6 C7 H1 126.346 1.50 +83L C8 C7 H1 125.540 3.00 +83L C6 C5 N6 126.970 3.00 +83L C6 C5 N2 109.195 1.50 +83L N6 C5 N2 123.836 3.00 +83L N6 C4 C3 126.970 3.00 +83L N6 C4 N1 123.836 3.00 +83L C3 C4 N1 109.195 1.50 +83L C4 C3 C2 108.631 3.00 +83L C4 C3 H2 126.250 1.50 +83L C2 C3 H2 125.119 1.50 +83L C7 C6 C5 108.631 3.00 +83L C7 C6 H3 125.119 1.50 +83L C5 C6 H3 126.250 1.50 +83L C3 C2 C1 108.114 3.00 +83L C3 C2 H4 126.346 1.50 +83L C1 C2 H4 125.540 3.00 +83L C2 C1 N1 108.107 1.50 +83L C2 C1 C20 129.132 3.00 +83L N1 C1 C20 122.760 3.00 +83L C31 C32 C21 120.559 1.50 +83L C31 C32 H5 119.724 1.50 +83L C21 C32 H5 119.717 1.50 +83L C32 C31 C30 120.230 1.50 +83L C32 C31 H6 119.830 1.50 +83L C30 C31 H6 119.940 1.50 +83L C31 C30 C29 119.922 1.50 +83L C31 C30 H7 120.039 1.50 +83L C29 C30 H7 120.039 1.50 +83L C30 C29 C28 120.230 1.50 +83L C30 C29 H8 119.940 1.50 +83L C28 C29 H8 119.830 1.50 +83L C21 C28 C29 120.559 1.50 +83L C21 C28 H9 119.717 1.50 +83L C29 C28 H9 119.724 1.50 +83L C32 C21 C18 120.750 1.50 +83L C32 C21 C28 118.500 1.50 +83L C18 C21 C28 120.750 1.50 +83L C8 C18 C21 116.754 3.00 +83L C8 C18 C12 126.493 3.00 +83L C21 C18 C12 116.754 3.00 +83L C5 N2 C8 105.952 3.00 +83L C5 N6 C4 123.123 3.00 +83L C4 N1 C1 105.952 3.00 +83L C18 C12 N3 122.760 3.00 +83L C18 C12 C11 129.132 3.00 +83L N3 C12 C11 108.107 1.50 +83L C12 C11 C10 108.114 3.00 +83L C12 C11 H10 125.540 3.00 +83L C10 C11 H10 126.346 1.50 +83L C11 C10 C9 108.631 3.00 +83L C11 C10 H11 125.119 1.50 +83L C9 C10 H11 126.250 1.50 +83L C12 N3 C9 105.952 3.00 +83L N3 C9 C10 109.195 1.50 +83L N3 C9 N5 123.836 3.00 +83L C10 C9 N5 126.970 3.00 +83L C9 N5 C16 123.123 3.00 +83L N4 C16 N5 123.836 3.00 +83L N4 C16 C15 109.195 1.50 +83L N5 C16 C15 126.970 3.00 +83L C16 C15 C14 108.631 3.00 +83L C16 C15 H12 126.250 1.50 +83L C14 C15 H12 125.119 1.50 +83L C13 C14 C15 108.114 3.00 +83L C13 C14 H13 125.540 3.00 +83L C15 C14 H13 126.346 1.50 +83L C13 N4 C16 105.952 3.00 +83L C20 C13 N4 122.760 3.00 +83L C20 C13 C14 129.132 3.00 +83L N4 C13 C14 108.107 1.50 +83L C1 C20 C22 116.754 3.00 +83L C1 C20 C13 126.493 3.00 +83L C22 C20 C13 116.754 3.00 +83L C27 C22 C20 120.750 1.50 +83L C27 C22 C23 118.500 1.50 +83L C20 C22 C23 120.750 1.50 +83L C26 C27 C22 120.559 1.50 +83L C26 C27 H14 119.724 1.50 +83L C22 C27 H14 119.717 1.50 +83L C27 C26 C25 120.230 1.50 +83L C27 C26 H15 119.830 1.50 +83L C25 C26 H15 119.940 1.50 +83L C26 C25 C24 119.922 1.50 +83L C26 C25 H16 120.039 1.50 +83L C24 C25 H16 120.039 1.50 +83L C25 C24 C23 120.230 1.50 +83L C25 C24 H17 119.940 1.50 +83L C23 C24 H17 119.830 1.50 +83L C22 C23 C24 120.559 1.50 +83L C22 C23 H18 119.717 1.50 +83L C24 C23 H18 119.724 1.50 +83L N3 FE N2 89.77 6.92 +83L N3 FE N1 172.48 12.51 +83L N3 FE N4 89.77 6.92 +83L N2 FE N1 89.77 6.92 +83L N2 FE N4 172.48 12.51 +83L N1 FE N4 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -331,152 +338,138 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -83L const_79 C6 C7 C8 N2 0.000 0.0 1 -83L const_82 H1 C7 C8 C18 0.000 0.0 1 -83L sp2_sp2_103 C21 C18 C8 C7 180.000 5.0 2 -83L sp2_sp2_106 C12 C18 C8 N2 180.000 5.0 2 -83L const_101 C7 C8 N2 C5 0.000 0.0 1 -83L const_47 C28 C29 C30 C31 0.000 0.0 1 -83L const_50 H8 C29 C30 H7 0.000 0.0 1 -83L const_51 C21 C28 C29 C30 0.000 0.0 1 -83L const_54 H9 C28 C29 H8 0.000 0.0 1 -83L const_55 C32 C21 C28 C29 0.000 0.0 1 -83L const_58 C18 C21 C28 H9 0.000 0.0 1 -83L sp2_sp2_109 C8 C18 C21 C32 180.000 5.0 2 -83L sp2_sp2_112 C12 C18 C21 C28 180.000 5.0 2 -83L sp2_sp2_113 C11 C12 C18 C8 180.000 5.0 2 -83L sp2_sp2_116 N3 C12 C18 C21 180.000 5.0 2 -83L const_121 C10 C11 C12 N3 0.000 0.0 1 -83L const_124 H10 C11 C12 C18 0.000 0.0 1 -83L const_sp2_sp2_1 C11 C12 N3 C9 0.000 0.0 1 -83L const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 -83L const_12 H11 C10 C11 H10 0.000 0.0 1 -83L const_83 C5 C6 C7 C8 0.000 0.0 1 -83L const_86 H3 C6 C7 H1 0.000 0.0 1 -83L const_sp2_sp2_5 C11 C10 C9 N3 0.000 0.0 1 -83L const_sp2_sp2_8 H11 C10 C9 N5 0.000 0.0 1 -83L const_sp2_sp2_3 C10 C9 N3 C12 0.000 0.0 1 -83L sp2_sp2_133 N3 C9 N5 C16 180.000 5.0 2 -83L sp2_sp2_139 N4 C16 N5 C9 180.000 5.0 2 -83L const_141 C14 C15 C16 N4 0.000 0.0 1 -83L const_144 H12 C15 C16 N5 0.000 0.0 1 -83L const_13 C15 C16 N4 C13 0.000 0.0 1 -83L const_21 C13 C14 C15 C16 0.000 0.0 1 -83L const_24 H13 C14 C15 H12 0.000 0.0 1 -83L const_17 N4 C13 C14 C15 0.000 0.0 1 -83L const_20 C20 C13 C14 H13 0.000 0.0 1 -83L const_15 C14 C13 N4 C16 0.000 0.0 1 -83L sp2_sp2_129 C14 C13 C20 C1 180.000 5.0 2 -83L sp2_sp2_132 N4 C13 C20 C22 180.000 5.0 2 -83L sp2_sp2_125 C1 C20 C22 C27 180.000 5.0 2 -83L sp2_sp2_128 C13 C20 C22 C23 180.000 5.0 2 -83L const_91 C6 C5 N2 C8 0.000 0.0 1 -83L sp2_sp2_97 C6 C5 N6 C4 180.000 5.0 2 -83L const_87 N2 C5 C6 C7 0.000 0.0 1 -83L const_90 N6 C5 C6 H3 0.000 0.0 1 -83L const_59 C23 C22 C27 C26 0.000 0.0 1 -83L const_62 C20 C22 C27 H14 0.000 0.0 1 -83L const_135 C27 C22 C23 C24 0.000 0.0 1 -83L const_138 C20 C22 C23 H18 0.000 0.0 1 -83L const_63 C25 C26 C27 C22 0.000 0.0 1 -83L const_66 H15 C26 C27 H14 0.000 0.0 1 -83L const_67 C24 C25 C26 C27 0.000 0.0 1 -83L const_70 H16 C25 C26 H15 0.000 0.0 1 -83L const_71 C23 C24 C25 C26 0.000 0.0 1 -83L const_74 H17 C24 C25 H16 0.000 0.0 1 -83L const_75 C22 C23 C24 C25 0.000 0.0 1 -83L const_78 H18 C23 C24 H17 0.000 0.0 1 -83L sp2_sp2_99 C3 C4 N6 C5 180.000 5.0 2 -83L const_107 C3 C4 N1 C1 0.000 0.0 1 -83L const_25 C2 C3 C4 N1 0.000 0.0 1 -83L const_28 H2 C3 C4 N6 0.000 0.0 1 -83L const_29 C1 C2 C3 C4 0.000 0.0 1 -83L const_32 H4 C2 C3 H2 0.000 0.0 1 -83L const_33 N1 C1 C2 C3 0.000 0.0 1 -83L const_36 C20 C1 C2 H4 0.000 0.0 1 -83L const_37 C2 C1 N1 C4 0.000 0.0 1 -83L sp2_sp2_117 C2 C1 C20 C22 180.000 5.0 2 -83L sp2_sp2_120 N1 C1 C20 C13 180.000 5.0 2 -83L const_93 C28 C21 C32 C31 0.000 0.0 1 -83L const_96 C18 C21 C32 H5 0.000 0.0 1 -83L const_39 C30 C31 C32 C21 0.000 0.0 1 -83L const_42 H6 C31 C32 H5 0.000 0.0 1 -83L const_43 C29 C30 C31 C32 0.000 0.0 1 -83L const_46 H7 C30 C31 H6 0.000 0.0 1 +83L const_0 C6 C7 C8 C18 180.000 0.0 1 +83L sp2_sp2_1 C21 C18 C8 C7 180.000 5.0 2 +83L const_1 C18 C8 N2 C5 180.000 0.0 1 +83L const_2 C28 C29 C30 C31 0.000 0.0 1 +83L const_3 C21 C28 C29 C30 0.000 0.0 1 +83L const_4 C18 C21 C28 C29 180.000 0.0 1 +83L sp2_sp2_2 C8 C18 C21 C32 180.000 5.0 2 +83L sp2_sp2_3 N3 C12 C18 C8 0.000 5.0 2 +83L const_5 C10 C11 C12 C18 180.000 0.0 1 +83L const_6 C18 C12 N3 C9 180.000 0.0 1 +83L const_7 C9 C10 C11 C12 0.000 0.0 1 +83L const_8 C5 C6 C7 C8 0.000 0.0 1 +83L const_9 C11 C10 C9 N5 180.000 0.0 1 +83L const_10 N5 C9 N3 C12 180.000 0.0 1 +83L sp2_sp2_4 N3 C9 N5 C16 180.000 5.0 2 +83L sp2_sp2_5 N4 C16 N5 C9 180.000 5.0 2 +83L const_11 C14 C15 C16 N5 180.000 0.0 1 +83L const_12 N5 C16 N4 C13 180.000 0.0 1 +83L const_13 C13 C14 C15 C16 0.000 0.0 1 +83L const_14 C20 C13 C14 C15 180.000 0.0 1 +83L const_15 C20 C13 N4 C16 180.000 0.0 1 +83L sp2_sp2_6 N4 C13 C20 C1 0.000 5.0 2 +83L sp2_sp2_7 C1 C20 C22 C27 180.000 5.0 2 +83L const_16 N6 C5 N2 C8 180.000 0.0 1 +83L sp2_sp2_8 C6 C5 N6 C4 180.000 5.0 2 +83L const_17 N6 C5 C6 C7 180.000 0.0 1 +83L const_18 C20 C22 C27 C26 180.000 0.0 1 +83L const_19 C20 C22 C23 C24 180.000 0.0 1 +83L const_20 C25 C26 C27 C22 0.000 0.0 1 +83L const_21 C24 C25 C26 C27 0.000 0.0 1 +83L const_22 C23 C24 C25 C26 0.000 0.0 1 +83L const_23 C22 C23 C24 C25 0.000 0.0 1 +83L sp2_sp2_9 C3 C4 N6 C5 180.000 5.0 2 +83L const_24 N6 C4 N1 C1 180.000 0.0 1 +83L const_25 C2 C3 C4 N6 180.000 0.0 1 +83L const_26 C1 C2 C3 C4 0.000 0.0 1 +83L const_27 C20 C1 C2 C3 180.000 0.0 1 +83L const_28 C20 C1 N1 C4 180.000 0.0 1 +83L sp2_sp2_10 C2 C1 C20 C22 180.000 5.0 2 +83L const_29 C18 C21 C32 C31 180.000 0.0 1 +83L const_30 C30 C31 C32 C21 0.000 0.0 1 +83L const_31 C29 C30 C31 C32 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -83L plan-1 C18 0.020 -83L plan-1 C5 0.020 -83L plan-1 C6 0.020 -83L plan-1 C7 0.020 -83L plan-1 C8 0.020 -83L plan-1 H1 0.020 -83L plan-1 H3 0.020 -83L plan-1 N2 0.020 -83L plan-1 N6 0.020 -83L plan-2 C18 0.020 -83L plan-2 C21 0.020 -83L plan-2 C28 0.020 -83L plan-2 C29 0.020 -83L plan-2 C30 0.020 -83L plan-2 C31 0.020 -83L plan-2 C32 0.020 -83L plan-2 H5 0.020 -83L plan-2 H6 0.020 -83L plan-2 H7 0.020 -83L plan-2 H8 0.020 -83L plan-2 H9 0.020 -83L plan-3 C1 0.020 -83L plan-3 C2 0.020 -83L plan-3 C20 0.020 -83L plan-3 C3 0.020 -83L plan-3 C4 0.020 -83L plan-3 H2 0.020 -83L plan-3 H4 0.020 -83L plan-3 N1 0.020 -83L plan-3 N6 0.020 -83L plan-4 C10 0.020 -83L plan-4 C11 0.020 -83L plan-4 C12 0.020 -83L plan-4 C18 0.020 -83L plan-4 C9 0.020 -83L plan-4 H10 0.020 -83L plan-4 H11 0.020 -83L plan-4 N3 0.020 -83L plan-4 N5 0.020 -83L plan-5 C13 0.020 -83L plan-5 C14 0.020 -83L plan-5 C15 0.020 -83L plan-5 C16 0.020 -83L plan-5 C20 0.020 -83L plan-5 H12 0.020 -83L plan-5 H13 0.020 -83L plan-5 N4 0.020 -83L plan-5 N5 0.020 -83L plan-6 C20 0.020 -83L plan-6 C22 0.020 -83L plan-6 C23 0.020 -83L plan-6 C24 0.020 -83L plan-6 C25 0.020 -83L plan-6 C26 0.020 -83L plan-6 C27 0.020 -83L plan-6 H14 0.020 -83L plan-6 H15 0.020 -83L plan-6 H16 0.020 -83L plan-6 H17 0.020 -83L plan-6 H18 0.020 -83L plan-7 C12 0.020 -83L plan-7 C18 0.020 -83L plan-7 C21 0.020 -83L plan-7 C8 0.020 -83L plan-8 C1 0.020 -83L plan-8 C13 0.020 -83L plan-8 C20 0.020 -83L plan-8 C22 0.020 +83L plan-9 FE 0.060 +83L plan-9 N2 0.060 +83L plan-9 C5 0.060 +83L plan-9 C8 0.060 +83L plan-10 FE 0.060 +83L plan-10 N1 0.060 +83L plan-10 C4 0.060 +83L plan-10 C1 0.060 +83L plan-11 FE 0.060 +83L plan-11 N3 0.060 +83L plan-11 C12 0.060 +83L plan-11 C9 0.060 +83L plan-12 FE 0.060 +83L plan-12 N4 0.060 +83L plan-12 C13 0.060 +83L plan-12 C16 0.060 +83L plan-1 C18 0.020 +83L plan-1 C5 0.020 +83L plan-1 C6 0.020 +83L plan-1 C7 0.020 +83L plan-1 C8 0.020 +83L plan-1 H1 0.020 +83L plan-1 H3 0.020 +83L plan-1 N2 0.020 +83L plan-1 N6 0.020 +83L plan-2 C18 0.020 +83L plan-2 C21 0.020 +83L plan-2 C28 0.020 +83L plan-2 C29 0.020 +83L plan-2 C30 0.020 +83L plan-2 C31 0.020 +83L plan-2 C32 0.020 +83L plan-2 H5 0.020 +83L plan-2 H6 0.020 +83L plan-2 H7 0.020 +83L plan-2 H8 0.020 +83L plan-2 H9 0.020 +83L plan-3 C1 0.020 +83L plan-3 C2 0.020 +83L plan-3 C20 0.020 +83L plan-3 C3 0.020 +83L plan-3 C4 0.020 +83L plan-3 H2 0.020 +83L plan-3 H4 0.020 +83L plan-3 N1 0.020 +83L plan-3 N6 0.020 +83L plan-4 C10 0.020 +83L plan-4 C11 0.020 +83L plan-4 C12 0.020 +83L plan-4 C18 0.020 +83L plan-4 C9 0.020 +83L plan-4 H10 0.020 +83L plan-4 H11 0.020 +83L plan-4 N3 0.020 +83L plan-4 N5 0.020 +83L plan-5 C13 0.020 +83L plan-5 C14 0.020 +83L plan-5 C15 0.020 +83L plan-5 C16 0.020 +83L plan-5 C20 0.020 +83L plan-5 H12 0.020 +83L plan-5 H13 0.020 +83L plan-5 N4 0.020 +83L plan-5 N5 0.020 +83L plan-6 C20 0.020 +83L plan-6 C22 0.020 +83L plan-6 C23 0.020 +83L plan-6 C24 0.020 +83L plan-6 C25 0.020 +83L plan-6 C26 0.020 +83L plan-6 C27 0.020 +83L plan-6 H14 0.020 +83L plan-6 H15 0.020 +83L plan-6 H16 0.020 +83L plan-6 H17 0.020 +83L plan-6 H18 0.020 +83L plan-7 C12 0.020 +83L plan-7 C18 0.020 +83L plan-7 C21 0.020 +83L plan-7 C8 0.020 +83L plan-8 C1 0.020 +83L plan-8 C13 0.020 +83L plan-8 C20 0.020 +83L plan-8 C22 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -521,14 +514,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -83L acedrg 289 "dictionary generator" -83L acedrg_database 12 "data source" -83L rdkit 2019.09.1 "Chemoinformatics tool" -83L servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -83L servalcat 0.4.62 'optimization tool' +83L acedrg 311 'dictionary generator' +83L 'acedrg_database' 12 'data source' +83L rdkit 2019.09.1 'Chemoinformatics tool' +83L servalcat 0.4.93 'optimization tool' +83L metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/84A.cif b/8/84A.cif index 0bef2a9e17..2c6fc04bbb 100644 --- a/8/84A.cif +++ b/8/84A.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 84A 84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 . data_comp_84A - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -84A FE1 FE1 FE FE 2.00 19.756 8.268 12.996 -84A C1 C1 C CR16 0 15.479 7.178 14.628 -84A C2 C2 C CR16 0 15.179 6.954 15.959 -84A C3 C3 C CR6 0 15.266 5.671 16.481 -84A C4 C4 C CR16 0 15.664 4.614 15.674 -84A C5 C5 C CR16 0 15.964 4.838 14.343 -84A C6 C6 C CR6 0 15.867 6.118 13.829 -84A S7 S7 S S3 0 14.887 5.378 18.184 -84A O8 O8 O O 0 13.940 6.361 18.600 -84A O9 O9 O O 0 16.128 5.280 18.879 -84A N10 N10 N N32 0 14.164 3.955 18.311 -84A N11 N11 N NR5 0 16.186 6.352 12.450 -84A C12 C12 C CR5 0 17.385 6.557 11.821 -84A C13 C13 C CR15 0 17.055 6.724 10.495 -84A C14 C14 C CR15 -1 18.518 9.867 12.735 -84A N14 N14 N NRD5 0 15.716 6.621 10.357 -84A C15 C15 C CR15 0 18.886 9.750 14.093 -84A N15 N15 N NRD5 0 15.184 6.396 11.537 -84A C16 C16 C CR15 0 20.293 9.843 14.174 -84A C17 C17 C CR15 0 20.795 10.018 12.865 -84A C18 C18 C CR15 0 19.697 10.032 11.975 -84A C19 C19 C CR5 -1 18.738 6.595 12.398 -84A C20 C20 C CR15 0 19.141 6.482 13.764 -84A C21 C21 C CR15 0 20.542 6.578 13.822 -84A C22 C22 C CR15 0 21.029 6.751 12.508 -84A C23 C23 C CR15 0 19.931 6.762 11.631 -84A H1 H1 H H 0 15.419 8.043 14.269 -84A H2 H2 H H 0 14.913 7.668 16.504 -84A H4 H4 H H 0 15.724 3.749 16.029 -84A H5 H5 H H 0 16.230 4.126 13.793 -84A HN10 HN10 H H 0 13.918 3.768 19.114 -84A HN1A HN1A H H 0 13.581 3.811 17.694 -84A H13 H13 H H 0 17.665 6.884 9.794 -84A H14 H14 H H 0 17.641 9.839 12.395 -84A H15 H15 H H 0 18.298 9.631 14.818 -84A H16 H16 H H 0 20.807 9.797 14.961 -84A H17 H17 H H 0 21.701 10.108 12.627 -84A H18 H18 H H 0 19.744 10.134 11.041 -84A H20 H20 H H 0 18.560 6.364 14.495 -84A H21 H21 H H 0 21.066 6.535 14.603 -84A H22 H22 H H 0 21.932 6.842 12.262 -84A H23 H23 H H 0 19.959 6.862 10.693 +84A FE1 FE1 FE FE 2.00 19.792 8.868 13.350 +84A C1 C1 C CR16 0 14.704 6.267 15.020 +84A C2 C2 C CR16 0 14.522 5.210 15.894 +84A C3 C3 C CR6 0 15.274 4.054 15.750 +84A C4 C4 C CR16 0 16.230 3.967 14.749 +84A C5 C5 C CR16 0 16.414 5.026 13.880 +84A C6 C6 C CR6 0 15.697 6.199 14.056 +84A S7 S7 S S3 0 15.022 2.699 16.861 +84A O8 O8 O O 0 13.626 2.631 17.146 +84A O9 O9 O O 0 15.936 2.868 17.941 +84A N10 N10 N N32 0 15.412 1.330 16.125 +84A N11 N11 N NR5 0 15.864 7.287 13.126 +84A C12 C12 C CR5 0 16.964 7.768 12.458 +84A C13 C13 C CR15 0 16.481 8.748 11.627 +84A C14 C14 C CR15 -1 18.856 10.661 13.610 +84A N14 N14 N NRD5 0 15.137 8.756 11.700 +84A C15 C15 C CR15 0 19.399 10.209 14.834 +84A N15 N15 N NRD5 0 14.758 7.852 12.574 +84A C16 C16 C CR15 0 20.793 10.061 14.665 +84A C17 C17 C CR15 0 21.113 10.421 13.337 +84A C18 C18 C CR15 0 19.916 10.792 12.685 +84A C19 C19 C CR5 -1 18.394 7.527 12.699 +84A C20 C20 C CR15 0 19.010 7.061 13.901 +84A C21 C21 C CR15 0 20.392 6.949 13.675 +84A C22 C22 C CR15 0 20.654 7.324 12.339 +84A C23 C23 C CR15 0 19.433 7.675 11.732 +84A H1 H1 H H 0 14.205 7.054 15.128 +84A H2 H2 H H 0 13.877 5.269 16.572 +84A H4 H4 H H 0 16.742 3.189 14.652 +84A H5 H5 H H 0 17.067 4.971 13.209 +84A HN10 HN10 H H 0 15.307 0.638 16.624 +84A HN1A HN1A H H 0 15.095 1.268 15.328 +84A H13 H13 H H 0 17.002 9.304 11.071 +84A H14 H14 H H 0 17.949 10.842 13.441 +84A H15 H15 H H 0 18.915 10.038 15.623 +84A H16 H16 H H 0 21.402 9.773 15.323 +84A H17 H17 H H 0 21.973 10.415 12.954 +84A H18 H18 H H 0 19.838 11.075 11.791 +84A H20 H20 H H 0 18.554 6.880 14.706 +84A H21 H21 H H 0 21.033 6.674 14.306 +84A H22 H22 H H 0 21.499 7.342 11.927 +84A H23 H23 H H 0 19.305 7.963 10.843 loop_ _chem_comp_acedrg.comp_id @@ -120,16 +119,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -84A FE1 C14 SING n 2.04 0.02 2.04 0.02 -84A FE1 C15 SING n 2.04 0.02 2.04 0.02 -84A FE1 C16 SING n 2.04 0.02 2.04 0.02 -84A FE1 C17 SING n 2.04 0.02 2.04 0.02 -84A FE1 C18 SING n 2.04 0.02 2.04 0.02 -84A FE1 C19 SING n 2.04 0.02 2.04 0.02 -84A FE1 C20 SING n 2.04 0.02 2.04 0.02 -84A FE1 C21 SING n 2.04 0.02 2.04 0.02 -84A FE1 C22 SING n 2.04 0.02 2.04 0.02 -84A FE1 C23 SING n 2.04 0.02 2.04 0.02 +84A FE1 C14 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C15 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C16 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C17 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C18 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C19 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C20 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C21 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C22 SINGLE n 2.04 0.02 2.04 0.02 +84A FE1 C23 SINGLE n 2.04 0.02 2.04 0.02 84A C1 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 84A C1 C6 SINGLE y 1.383 0.0100 1.383 0.0100 84A C2 C3 SINGLE y 1.387 0.0100 1.387 0.0100 @@ -249,51 +248,51 @@ _chem_comp_angle.value_angle_esd 84A C19 C23 C22 108.153 1.50 84A C19 C23 H23 124.872 1.91 84A C22 C23 H23 126.976 2.30 -84A C16 FE1 C17 40.587 0.935 -84A C16 FE1 C19 158.838 7.491 -84A C16 FE1 C20 123.303 5.688 -84A C16 FE1 C21 108.235 2.588 -84A C16 FE1 C22 123.303 5.688 -84A C16 FE1 C23 158.838 7.491 -84A C16 FE1 C14 68.269 0.969 -84A C16 FE1 C15 40.587 0.935 -84A C16 FE1 C18 68.269 0.969 -84A C17 FE1 C19 158.838 7.491 -84A C17 FE1 C20 158.838 7.491 -84A C17 FE1 C21 123.303 5.688 -84A C17 FE1 C22 108.235 2.588 -84A C17 FE1 C23 123.303 5.688 -84A C17 FE1 C14 68.269 0.969 -84A C17 FE1 C15 68.269 0.969 -84A C17 FE1 C18 40.587 0.935 -84A C19 FE1 C20 40.587 0.935 -84A C19 FE1 C21 68.269 0.969 -84A C19 FE1 C22 68.269 0.969 -84A C19 FE1 C23 40.587 0.935 -84A C19 FE1 C14 108.235 2.588 -84A C19 FE1 C15 123.303 5.688 -84A C19 FE1 C18 123.303 5.688 -84A C20 FE1 C21 40.587 0.935 -84A C20 FE1 C22 68.269 0.969 -84A C20 FE1 C23 68.269 0.969 -84A C20 FE1 C14 123.303 5.688 -84A C20 FE1 C15 108.235 2.588 -84A C20 FE1 C18 158.838 7.491 -84A C21 FE1 C22 40.587 0.935 -84A C21 FE1 C23 68.269 0.969 -84A C21 FE1 C14 158.838 7.491 -84A C21 FE1 C15 123.303 5.688 -84A C21 FE1 C18 158.838 7.491 -84A C22 FE1 C23 40.587 0.935 -84A C22 FE1 C14 158.838 7.491 -84A C22 FE1 C15 158.838 7.491 -84A C22 FE1 C18 123.303 5.688 -84A C23 FE1 C14 123.303 5.688 -84A C23 FE1 C15 158.838 7.491 -84A C23 FE1 C18 108.235 2.588 -84A C14 FE1 C15 40.587 0.935 -84A C14 FE1 C18 40.587 0.935 -84A C15 FE1 C18 68.269 0.969 +84A C16 FE1 C17 40.59 0.95 +84A C16 FE1 C19 158.81 7.77 +84A C16 FE1 C20 123.32 5.93 +84A C16 FE1 C21 108.27 2.76 +84A C16 FE1 C22 123.32 5.93 +84A C16 FE1 C23 158.81 7.77 +84A C16 FE1 C14 68.28 0.97 +84A C16 FE1 C15 40.59 0.95 +84A C16 FE1 C18 68.28 0.97 +84A C17 FE1 C19 158.81 7.77 +84A C17 FE1 C20 158.81 7.77 +84A C17 FE1 C21 123.32 5.93 +84A C17 FE1 C22 108.27 2.76 +84A C17 FE1 C23 123.32 5.93 +84A C17 FE1 C14 68.28 0.97 +84A C17 FE1 C15 68.28 0.97 +84A C17 FE1 C18 40.59 0.95 +84A C19 FE1 C20 40.59 0.95 +84A C19 FE1 C21 68.28 0.97 +84A C19 FE1 C22 68.28 0.97 +84A C19 FE1 C23 40.59 0.95 +84A C19 FE1 C14 108.27 2.76 +84A C19 FE1 C15 123.32 5.93 +84A C19 FE1 C18 123.32 5.93 +84A C20 FE1 C21 40.59 0.95 +84A C20 FE1 C22 68.28 0.97 +84A C20 FE1 C23 68.28 0.97 +84A C20 FE1 C14 123.32 5.93 +84A C20 FE1 C15 108.27 2.76 +84A C20 FE1 C18 158.81 7.77 +84A C21 FE1 C22 40.59 0.95 +84A C21 FE1 C23 68.28 0.97 +84A C21 FE1 C14 158.81 7.77 +84A C21 FE1 C15 123.32 5.93 +84A C21 FE1 C18 158.81 7.77 +84A C22 FE1 C23 40.59 0.95 +84A C22 FE1 C14 158.81 7.77 +84A C22 FE1 C15 158.81 7.77 +84A C22 FE1 C18 123.32 5.93 +84A C23 FE1 C14 123.32 5.93 +84A C23 FE1 C15 158.81 7.77 +84A C23 FE1 C18 108.27 2.76 +84A C14 FE1 C15 40.59 0.95 +84A C14 FE1 C18 40.59 0.95 +84A C15 FE1 C18 68.28 0.97 loop_ _chem_comp_tor.comp_id @@ -305,51 +304,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -84A const_44 C6 C1 C2 C3 0.000 0.0 1 -84A const_47 H1 C1 C2 H2 0.000 0.0 1 -84A const_64 C2 C1 C6 C5 0.000 0.0 1 -84A const_67 H1 C1 C6 N11 0.000 0.0 1 -84A const_sp2_sp2_1 C13 C12 N11 N15 0.000 0.0 1 -84A const_sp2_sp2_4 C19 C12 N11 C6 0.000 0.0 1 -84A const_72 C12 N11 N15 N14 0.000 0.0 1 -84A const_sp2_sp2_5 N11 C12 C13 N14 0.000 0.0 1 -84A const_sp2_sp2_8 C19 C12 C13 H13 0.000 0.0 1 -84A sp2_sp2_74 N11 C12 C19 C20 180.000 5.0 2 -84A sp2_sp2_77 C13 C12 C19 C23 180.000 5.0 2 -84A const_sp2_sp2_9 C12 C13 N14 N15 0.000 0.0 1 -84A const_12 C18 C14 C15 C16 0.000 0.0 1 -84A const_15 H14 C14 C15 H15 0.000 0.0 1 -84A const_78 C15 C14 C18 C17 0.000 0.0 1 -84A const_81 H14 C14 C18 H18 0.000 0.0 1 -84A const_11 C13 N14 N15 N11 0.000 0.0 1 -84A const_16 C14 C15 C16 C17 0.000 0.0 1 -84A const_19 H15 C15 C16 H16 0.000 0.0 1 -84A const_20 C15 C16 C17 C18 0.000 0.0 1 -84A const_23 H16 C16 C17 H17 0.000 0.0 1 -84A const_24 C16 C17 C18 C14 0.000 0.0 1 -84A const_27 H17 C17 C18 H18 0.000 0.0 1 -84A const_48 C1 C2 C3 C4 0.000 0.0 1 -84A const_51 H2 C2 C3 S7 0.000 0.0 1 -84A const_28 C23 C19 C20 C21 0.000 0.0 1 -84A const_31 C12 C19 C20 H20 0.000 0.0 1 -84A const_82 C20 C19 C23 C22 0.000 0.0 1 -84A const_85 C12 C19 C23 H23 0.000 0.0 1 -84A const_32 C19 C20 C21 C22 0.000 0.0 1 -84A const_35 H20 C20 C21 H21 0.000 0.0 1 -84A const_36 C20 C21 C22 C23 0.000 0.0 1 -84A const_39 H21 C21 C22 H22 0.000 0.0 1 -84A const_40 C21 C22 C23 C19 0.000 0.0 1 -84A const_43 H22 C22 C23 H23 0.000 0.0 1 -84A const_52 C2 C3 C4 C5 0.000 0.0 1 -84A const_55 S7 C3 C4 H4 0.000 0.0 1 -84A sp2_sp3_1 C2 C3 S7 O8 150.000 20.0 6 -84A const_56 C3 C4 C5 C6 0.000 0.0 1 -84A const_59 H4 C4 C5 H5 0.000 0.0 1 -84A const_60 C4 C5 C6 C1 0.000 0.0 1 -84A const_63 H5 C5 C6 N11 0.000 0.0 1 -84A sp2_sp2_68 C1 C6 N11 C12 180.000 5.0 2 -84A sp2_sp2_71 C5 C6 N11 N15 180.000 5.0 2 -84A sp3_sp3_2 HN10 N10 S7 O8 -60.000 10.0 3 +84A const_0 C6 C1 C2 C3 0.000 0.0 1 +84A const_1 C2 C1 C6 C5 0.000 0.0 1 +84A const_2 C13 C12 N11 C6 180.000 0.0 1 +84A const_3 C6 N11 N15 N14 180.000 0.0 1 +84A const_4 N11 C12 C13 N14 0.000 0.0 1 +84A sp2_sp2_1 N11 C12 C19 C20 180.000 5.0 2 +84A const_5 C12 C13 N14 N15 0.000 0.0 1 +84A const_6 C18 C14 C15 C16 0.000 0.0 1 +84A const_7 C15 C14 C18 C17 0.000 0.0 1 +84A const_8 C13 N14 N15 N11 0.000 0.0 1 +84A const_9 C14 C15 C16 C17 0.000 0.0 1 +84A const_10 C15 C16 C17 C18 0.000 0.0 1 +84A const_11 C16 C17 C18 C14 0.000 0.0 1 +84A const_12 C1 C2 C3 S7 180.000 0.0 1 +84A const_13 C12 C19 C20 C21 180.000 0.0 1 +84A const_14 C12 C19 C23 C22 180.000 0.0 1 +84A const_15 C19 C20 C21 C22 0.000 0.0 1 +84A const_16 C20 C21 C22 C23 0.000 0.0 1 +84A const_17 C21 C22 C23 C19 0.000 0.0 1 +84A const_18 S7 C3 C4 C5 180.000 0.0 1 +84A sp2_sp3_1 C2 C3 S7 O8 150.000 20.0 6 +84A const_19 C3 C4 C5 C6 0.000 0.0 1 +84A const_20 C4 C5 C6 C1 0.000 0.0 1 +84A sp2_sp2_2 C1 C6 N11 C12 180.000 5.0 2 +84A sp3_sp3_1 HN10 N10 S7 O8 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -439,14 +418,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -84A acedrg 290 "dictionary generator" -84A acedrg_database 12 "data source" -84A rdkit 2019.09.1 "Chemoinformatics tool" -84A servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -84A servalcat 0.4.62 'optimization tool' +84A acedrg 311 'dictionary generator' +84A 'acedrg_database' 12 'data source' +84A rdkit 2019.09.1 'Chemoinformatics tool' +84A servalcat 0.4.93 'optimization tool' +84A metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/85L.cif b/8/85L.cif index eda85c9630..fa55336a72 100644 --- a/8/85L.cif +++ b/8/85L.cif @@ -7,10 +7,9 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -85L 85L "[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold" NON-POLYMER 14 8 . +85L 85L "[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold" peptide 15 9 . data_comp_85L - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,41 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -85L AU1 AU1 AU AU 2.00 25.102 4.551 34.095 -85L AU2 AU2 AU AU 2.00 27.813 6.820 35.203 -85L N N N N32 0 26.234 4.149 30.737 -85L CA CA C CH1 0 27.233 5.225 30.797 -85L CB CB C CH2 0 27.822 5.308 32.206 -85L SG SG S S1 -1 26.661 6.072 33.357 -85L CL1 CL1 CL CL -1 23.521 3.086 34.839 -85L CL2 CL2 CL CL -1 28.981 7.547 37.021 -85L C C C C1 0 28.360 5.031 29.765 -85L O O O O 0 28.856 3.974 29.524 -85L H H H H 0 25.528 4.325 31.284 -85L H2 H2 H H 0 25.911 4.064 29.892 -85L HA HA H H 0 26.784 6.079 30.595 -85L H5 H5 H H 0 28.640 5.837 32.191 -85L H6 H6 H H 0 28.036 4.413 32.521 -85L H7 H7 H H 0 28.626 5.839 29.335 +85L AU1 AU1 AU AU 2.00 0.883 1.506 0.866 +85L AU2 AU2 AU AU 2.00 -0.035 -1.456 -1.249 +85L N N N NT3 1 -2.333 3.071 0.743 +85L CA CA C CH1 0 -2.948 2.084 -0.190 +85L CB CB C CH2 0 -2.303 0.705 -0.041 +85L SG SG S S1 -1 -0.616 0.695 -0.679 +85L CL1 CL1 CL CL -1 2.382 2.314 2.382 +85L CL2 CL2 CL CL -1 0.538 -3.590 -1.812 +85L C C C C 0 -4.472 2.030 0.032 +85L O O O O 0 -4.881 1.937 1.214 +85L OXT OXT O OC -1 -5.197 2.082 -0.986 +85L H H H H 0 -1.443 3.129 0.603 +85L H2 H2 H H 0 -2.488 2.832 1.600 +85L H3 H3 H H 0 -2.696 3.884 0.603 +85L HA HA H H 0 -2.777 2.394 -1.116 +85L H5 H5 H H 0 -2.829 0.047 -0.528 +85L H6 H6 H H 0 -2.287 0.456 0.899 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -85L N N(CCCH)(H)2 -85L CA C(CHHS)(CHO)(NHH)(H) +85L N N(CCCH)(H)3 +85L CA C(CHHS)(NH3)(COO)(H) 85L CB C(CCHN)(H)2(S) 85L SG S(CCHH) 85L CL1 Cl 85L CL2 Cl -85L C C(CCHN)(H)(O) -85L O O(CCH) -85L H H(NCH) -85L H2 H(NCH) +85L C C(CCHN)(O)2 +85L O O(CCO) +85L OXT O(CCO) +85L H H(NCHH) +85L H2 H(NCHH) +85L H3 H(NCHH) 85L HA H(CCCN) 85L H5 H(CCHS) 85L H6 H(CCHS) -85L H7 H(CCO) loop_ _chem_comp_bond.comp_id @@ -67,21 +68,22 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -85L SG AU1 SING n 2.3 0.02 2.3 0.02 -85L SG AU2 SING n 2.3 0.02 2.3 0.02 -85L AU1 CL1 SING n 2.28 0.02 2.28 0.02 -85L AU2 CL2 SING n 2.28 0.02 2.28 0.02 -85L C O DOUBLE n 1.191 0.0200 1.191 0.0200 -85L CA C SINGLE n 1.537 0.0128 1.537 0.0128 -85L N CA SINGLE n 1.463 0.0162 1.463 0.0162 -85L CA CB SINGLE n 1.523 0.0147 1.523 0.0147 +85L SG AU1 SINGLE n 2.3 0.02 2.3 0.02 +85L SG AU2 SINGLE n 2.3 0.02 2.3 0.02 +85L AU1 CL1 SINGLE n 2.28 0.02 2.28 0.02 +85L AU2 CL2 SINGLE n 2.28 0.02 2.28 0.02 +85L C O DOUBLE n 1.251 0.0183 1.251 0.0183 +85L CA C SINGLE n 1.538 0.0113 1.538 0.0113 +85L N CA SINGLE n 1.487 0.0100 1.487 0.0100 +85L CA CB SINGLE n 1.520 0.0170 1.520 0.0170 85L CB SG SINGLE n 1.804 0.0166 1.804 0.0166 -85L N H SINGLE n 1.018 0.0520 0.908 0.0200 -85L N H2 SINGLE n 1.018 0.0520 0.908 0.0200 -85L CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +85L C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +85L N H SINGLE n 1.018 0.0520 0.902 0.0102 +85L N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +85L N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +85L CA HA SINGLE n 1.092 0.0100 0.991 0.0200 85L CB H5 SINGLE n 1.092 0.0100 0.973 0.0153 85L CB H6 SINGLE n 1.092 0.0100 0.973 0.0153 -85L C H7 SINGLE n 1.085 0.0150 0.954 0.0200 loop_ _chem_comp_angle.comp_id @@ -91,25 +93,29 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 85L AU1 SG CB 109.47 5.0 +85L AU1 SG AU2 109.47 5.0 85L AU2 SG CB 109.47 5.0 -85L CA N H 109.631 3.00 -85L CA N H2 109.631 3.00 -85L H N H2 108.140 3.00 -85L C CA N 112.086 3.00 -85L C CA CB 109.088 3.00 -85L C CA HA 107.983 3.00 -85L N CA CB 108.582 3.00 -85L N CA HA 108.674 3.00 -85L CB CA HA 108.511 2.79 +85L CA N H 109.684 2.12 +85L CA N H2 109.684 2.12 +85L CA N H3 109.684 2.12 +85L H N H2 109.032 3.00 +85L H N H3 109.032 3.00 +85L H2 N H3 109.032 3.00 +85L C CA N 109.504 1.50 +85L C CA CB 111.071 3.00 +85L C CA HA 108.362 1.50 +85L N CA CB 109.967 1.50 +85L N CA HA 107.886 1.50 +85L CB CA HA 107.420 2.44 85L CA CB SG 111.526 2.43 -85L CA CB H5 109.519 1.50 -85L CA CB H6 109.519 1.50 +85L CA CB H5 109.578 1.50 +85L CA CB H6 109.578 1.50 85L SG CB H5 109.084 1.50 85L SG CB H6 109.084 1.50 85L H5 CB H6 109.163 3.00 -85L O C CA 123.127 3.00 -85L O C H7 123.039 1.92 -85L CA C H7 113.834 3.00 +85L O C CA 117.126 1.50 +85L O C OXT 125.747 1.50 +85L CA C OXT 117.126 1.50 85L CL1 AU1 SG 180.0 5.0 85L SG AU2 CL2 180.0 5.0 @@ -123,8 +129,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period +85L chi1 N CA CB SG -60.000 10.0 3 85L sp3_sp3_1 C CA N H 180.000 10.0 3 -85L sp3_sp3_7 C CA CB SG 180.000 10.0 3 85L sp2_sp3_1 O C CA N 0.000 20.0 6 loop_ @@ -142,24 +148,18 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -85L plan-1 C 0.020 -85L plan-1 CA 0.020 -85L plan-1 H7 0.020 -85L plan-1 O 0.020 +85L plan-1 C 0.020 +85L plan-1 CA 0.020 +85L plan-1 O 0.020 +85L plan-1 OXT 0.020 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -85L acedrg 290 "dictionary generator" -85L acedrg_database 12 "data source" -85L rdkit 2019.09.1 "Chemoinformatics tool" -85L servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -85L servalcat 0.4.62 'optimization tool' +85L acedrg 311 'dictionary generator' +85L 'acedrg_database' 12 'data source' +85L rdkit 2019.09.1 'Chemoinformatics tool' +85L servalcat 0.4.93 'optimization tool' +85L metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/89R.cif b/8/89R.cif index 3ef7144f09..7c96c6f2d2 100644 --- a/8/89R.cif +++ b/8/89R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 89R 89R "fluorinated heme" NON-POLYMER 76 45 . data_comp_89R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -89R FE FE FE FE 2.00 26.245 13.091 15.524 -89R C1 C1 C C1 0 29.620 12.997 15.080 -89R C2 C2 C C1 0 26.339 10.016 16.956 -89R C15 C15 C CR5 0 27.603 10.534 16.621 -89R C14 C14 C CR5 0 28.839 9.997 16.904 -89R C7 C7 C CR5 0 29.005 14.181 14.634 -89R C12 C12 C CR5 0 29.091 11.881 15.755 -89R C10 C10 C CH2 0 29.167 18.654 14.018 -89R C3 C3 C C1 0 22.832 12.975 15.478 -89R C13 C13 C CR5 0 29.777 10.844 16.363 -89R C11 C11 C C 0 28.019 19.198 14.864 -89R C6 C6 C CR5 0 29.597 15.251 14.007 -89R C8 C8 C CH3 0 31.054 15.388 13.641 -89R C5 C5 C CR5 0 28.615 16.173 13.759 -89R C9 C9 C CH2 0 28.789 17.509 13.082 -89R C4 C4 C CR5 0 27.434 15.655 14.259 -89R O2 O2 O OC -1 21.939 19.832 12.108 -89R O3 O3 O O 0 24.087 19.973 11.625 -89R O1 O1 O OC -1 27.945 18.835 16.057 -89R N N N NRD5 -1 27.680 14.428 14.780 -89R C C C C1 0 26.155 16.236 14.233 -89R O O O O 0 27.210 19.980 14.319 -89R C16 C16 C CR5 0 25.048 10.473 16.638 -89R C17 C17 C CR5 0 23.858 9.771 16.708 -89R C18 C18 C CR5 0 22.865 10.610 16.279 -89R C19 C19 C CR5 0 23.455 11.809 15.956 -89R C20 C20 C CR5 0 23.380 14.201 15.060 -89R C21 C21 C CR5 0 22.717 15.368 14.762 -89R C22 C22 C CR5 0 23.661 16.296 14.419 -89R C23 C23 C CR5 0 24.895 15.679 14.507 -89R C24 C24 C CH3 0 21.228 15.599 14.811 -89R C25 C25 C CH2 0 23.410 17.723 14.004 -89R C26 C26 C CH2 0 23.284 17.904 12.494 -89R C27 C27 C C 0 23.089 19.348 12.040 -89R C28 C28 C CH2 0 23.691 8.343 17.166 -89R C29 C29 C CH3 0 23.889 7.340 16.038 -89R C30 C30 C CH2 0 31.278 10.696 16.412 -89R C31 C31 C CH3 0 31.886 11.310 17.664 -89R C32 C32 C CH3 0 21.398 10.275 16.194 -89R C33 C33 C CT 0 29.058 8.713 17.672 -89R F F F F 0 30.290 8.300 17.948 -89R F1 F1 F F 0 28.494 8.752 18.877 -89R F2 F2 F F 0 28.506 7.670 17.057 -89R N1 N1 N NRD5 0 27.763 11.688 15.927 -89R N2 N2 N NRD5 -1 24.795 11.713 16.156 -89R N3 N3 N NRD5 0 24.715 14.398 14.910 -89R H1 H1 H H 0 30.552 12.961 14.928 -89R H2 H2 H H 0 26.364 9.197 17.427 -89R H3 H3 H H 0 29.536 19.392 13.481 -89R H4 H4 H H 0 29.881 18.344 14.623 -89R H5 H5 H H 0 21.888 12.934 15.449 -89R H6 H6 H H 0 31.604 14.922 14.290 -89R H7 H7 H H 0 31.312 16.323 13.635 -89R H8 H8 H H 0 31.204 15.008 12.761 -89R H9 H9 H H 0 27.958 17.749 12.617 -89R H10 H10 H H 0 29.476 17.436 12.384 -89R H13 H13 H H 0 26.138 17.138 13.949 -89R H14 H14 H H 0 20.756 14.770 14.635 -89R H15 H15 H H 0 20.968 16.250 14.140 -89R H16 H16 H H 0 20.979 15.928 15.690 -89R H17 H17 H H 0 22.591 18.056 14.431 -89R H18 H18 H H 0 24.141 18.292 14.329 -89R H19 H19 H H 0 24.096 17.548 12.064 -89R H20 H20 H H 0 22.521 17.369 12.173 -89R H21 H21 H H 0 24.341 8.151 17.880 -89R H22 H22 H H 0 22.793 8.219 17.549 -89R H23 H23 H H 0 23.761 6.435 16.379 -89R H24 H24 H H 0 24.792 7.425 15.680 -89R H25 H25 H H 0 23.242 7.513 15.329 -89R H26 H26 H H 0 31.678 11.124 15.621 -89R H27 H27 H H 0 31.515 9.742 16.374 -89R H28 H28 H H 0 32.855 11.201 17.643 -89R H29 H29 H H 0 31.528 10.864 18.454 -89R H30 H30 H H 0 31.668 12.259 17.702 -89R H31 H31 H H 0 21.280 9.334 15.992 -89R H32 H32 H H 0 20.979 10.795 15.490 -89R H33 H33 H H 0 20.969 10.478 17.041 +89R FE FE FE FE 2.00 26.274 13.140 15.507 +89R C1 C1 C C1 0 29.670 13.171 15.291 +89R C2 C2 C C1 0 26.384 9.971 16.759 +89R C15 C15 C CR5 0 27.646 10.523 16.473 +89R C14 C14 C CR5 0 28.881 9.938 16.649 +89R C7 C7 C CR5 0 29.049 14.347 14.841 +89R C12 C12 C CR5 0 29.134 11.976 15.802 +89R C10 C10 C CH2 0 29.072 18.855 14.522 +89R C3 C3 C C1 0 22.867 13.069 15.615 +89R C13 C13 C CR5 0 29.819 10.850 16.225 +89R C11 C11 C C 0 28.040 18.918 15.645 +89R C6 C6 C CR5 0 29.656 15.486 14.370 +89R C8 C8 C CH3 0 31.139 15.723 14.228 +89R C5 C5 C CR5 0 28.665 16.369 14.038 +89R C9 C9 C CH2 0 28.854 17.758 13.480 +89R C4 C4 C CR5 0 27.459 15.754 14.324 +89R O2 O2 O OC -1 22.002 19.434 11.371 +89R O3 O3 O O 0 24.169 19.555 10.975 +89R O1 O1 O OC -1 28.320 18.363 16.729 +89R N N N NRD5 -1 27.703 14.514 14.816 +89R C C C C1 0 26.163 16.272 14.156 +89R O O O O 0 26.970 19.523 15.425 +89R C16 C16 C CR5 0 25.089 10.496 16.599 +89R C17 C17 C CR5 0 23.886 9.891 16.913 +89R C18 C18 C CR5 0 22.890 10.768 16.580 +89R C19 C19 C CR5 0 23.492 11.898 16.080 +89R C20 C20 C CR5 0 23.408 14.249 15.077 +89R C21 C21 C CR5 0 22.729 15.345 14.600 +89R C22 C22 C CR5 0 23.663 16.258 14.195 +89R C23 C23 C CR5 0 24.907 15.700 14.420 +89R C24 C24 C CH3 0 21.233 15.523 14.536 +89R C25 C25 C CH2 0 23.391 17.612 13.589 +89R C26 C26 C CH2 0 23.353 17.599 12.063 +89R C27 C27 C C 0 23.160 18.969 11.420 +89R C28 C28 C CH2 0 23.707 8.513 17.501 +89R C29 C29 C CH3 0 23.659 7.423 16.439 +89R C30 C30 C CH2 0 31.318 10.687 16.218 +89R C31 C31 C CH3 0 31.958 11.111 17.533 +89R C32 C32 C CH3 0 21.409 10.536 16.748 +89R C33 C33 C CT 0 29.101 8.551 17.207 +89R F F F F 0 30.333 8.089 17.387 +89R F1 F1 F F 0 28.566 8.412 18.418 +89R F2 F2 F F 0 28.523 7.619 16.456 +89R N1 N1 N NRD5 1 27.805 11.767 15.956 +89R N2 N2 N NRD5 -1 24.840 11.728 16.091 +89R N3 N3 N NRD5 1 24.744 14.471 14.968 +89R H1 H1 H H 0 30.613 13.188 15.242 +89R H2 H2 H H 0 26.412 9.092 17.108 +89R H3 H3 H H 0 29.080 19.725 14.061 +89R H4 H4 H H 0 29.962 18.730 14.925 +89R H5 H5 H H 0 21.925 13.071 15.695 +89R H6 H6 H H 0 31.620 15.243 14.920 +89R H7 H7 H H 0 31.337 16.668 14.314 +89R H8 H8 H H 0 31.436 15.411 13.357 +89R H9 H9 H H 0 28.075 17.999 12.935 +89R H10 H10 H H 0 29.619 17.760 12.863 +89R H13 H13 H H 0 26.131 17.153 13.815 +89R H14 H14 H H 0 20.800 14.661 14.430 +89R H15 H15 H H 0 20.994 16.082 13.780 +89R H16 H16 H H 0 20.920 15.940 15.355 +89R H17 H17 H H 0 22.537 17.962 13.923 +89R H18 H18 H H 0 24.083 18.245 13.880 +89R H19 H19 H H 0 24.195 17.211 11.729 +89R H20 H20 H H 0 22.620 17.009 11.770 +89R H21 H21 H H 0 24.451 8.323 18.117 +89R H22 H22 H H 0 22.877 8.481 18.029 +89R H23 H23 H H 0 23.533 6.556 16.867 +89R H24 H24 H H 0 24.495 7.419 15.938 +89R H25 H25 H H 0 22.917 7.594 15.829 +89R H26 H26 H H 0 31.706 11.221 15.489 +89R H27 H27 H H 0 31.545 9.747 16.040 +89R H28 H28 H H 0 32.925 11.009 17.472 +89R H29 H29 H H 0 31.619 10.552 18.256 +89R H30 H30 H H 0 31.741 12.043 17.716 +89R H31 H31 H H 0 21.207 9.591 16.669 +89R H32 H32 H H 0 20.918 11.014 16.061 +89R H33 H33 H H 0 21.128 10.852 17.622 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -89R N FE SING n 2.04 0.09 2.04 0.09 -89R N3 FE SING n 2.04 0.09 2.04 0.09 -89R FE N1 SING n 2.04 0.09 2.04 0.09 -89R FE N2 SING n 2.04 0.09 2.04 0.09 +89R N FE SINGLE n 2.04 0.09 2.04 0.09 +89R N3 FE SINGLE n 2.04 0.09 2.04 0.09 +89R FE N1 SINGLE n 2.04 0.09 2.04 0.09 +89R FE N2 SINGLE n 2.04 0.09 2.04 0.09 89R O3 C27 DOUBLE n 1.249 0.0161 1.249 0.0161 89R O2 C27 SINGLE n 1.249 0.0161 1.249 0.0161 89R C26 C27 SINGLE n 1.526 0.0100 1.526 0.0100 @@ -282,154 +281,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -89R C7 C1 C12 124.237 3.00 -89R C7 C1 H1 117.882 3.00 -89R C12 C1 H1 117.882 3.00 -89R C15 C2 C16 124.237 3.00 -89R C15 C2 H2 117.882 3.00 -89R C16 C2 H2 117.882 3.00 -89R N1 C15 C14 108.743 1.50 -89R N1 C15 C2 122.751 3.00 -89R C14 C15 C2 128.506 3.00 -89R C13 C14 C15 108.632 3.00 -89R C13 C14 C33 124.636 3.00 -89R C15 C14 C33 126.731 3.00 -89R C6 C7 N 108.743 1.50 -89R C6 C7 C1 128.506 3.00 -89R N C7 C1 122.751 3.00 -89R C1 C12 N1 122.751 3.00 -89R C1 C12 C13 128.506 3.00 -89R N1 C12 C13 108.743 1.50 -89R C9 C10 C11 114.716 3.00 -89R C9 C10 H3 108.790 1.50 -89R C9 C10 H4 108.790 1.50 -89R C11 C10 H3 108.586 1.50 -89R C11 C10 H4 108.586 1.50 -89R H3 C10 H4 107.505 1.50 -89R C20 C3 C19 124.237 3.00 -89R C20 C3 H5 117.882 3.00 -89R C19 C3 H5 117.882 3.00 -89R C12 C13 C30 126.016 3.00 -89R C12 C13 C14 108.632 3.00 -89R C30 C13 C14 125.352 3.00 -89R C10 C11 O 117.968 3.00 -89R C10 C11 O1 117.968 3.00 -89R O C11 O1 124.063 1.82 -89R C5 C6 C8 124.744 3.00 -89R C5 C6 C7 108.632 3.00 -89R C8 C6 C7 126.624 1.50 -89R C6 C8 H6 109.572 1.50 -89R C6 C8 H7 109.572 1.50 -89R C6 C8 H8 109.572 1.50 -89R H6 C8 H7 109.322 1.87 -89R H6 C8 H8 109.322 1.87 -89R H7 C8 H8 109.322 1.87 -89R C9 C5 C6 125.990 1.50 -89R C9 C5 C4 125.377 3.00 -89R C6 C5 C4 108.632 3.00 -89R C5 C9 C10 113.932 3.00 -89R C5 C9 H9 109.001 1.50 -89R C5 C9 H10 109.001 1.50 -89R C10 C9 H9 108.631 1.50 -89R C10 C9 H10 108.631 1.50 -89R H9 C9 H10 107.419 2.31 -89R C5 C4 C 128.506 3.00 -89R C5 C4 N 108.743 1.50 -89R C C4 N 122.751 3.00 -89R C4 N C7 105.249 3.00 -89R C4 C C23 124.237 3.00 -89R C4 C H13 117.882 3.00 -89R C23 C H13 117.882 3.00 -89R N2 C16 C17 108.743 1.50 -89R N2 C16 C2 122.751 3.00 -89R C17 C16 C2 128.506 3.00 -89R C18 C17 C16 108.632 3.00 -89R C18 C17 C28 125.891 1.50 -89R C16 C17 C28 125.476 3.00 -89R C19 C18 C32 126.624 1.50 -89R C19 C18 C17 108.632 3.00 -89R C32 C18 C17 124.744 3.00 -89R C3 C19 N2 122.751 3.00 -89R C3 C19 C18 128.506 3.00 -89R N2 C19 C18 108.743 1.50 -89R C21 C20 N3 108.743 1.50 -89R C21 C20 C3 128.506 3.00 -89R N3 C20 C3 122.751 3.00 -89R C22 C21 C24 124.744 3.00 -89R C22 C21 C20 108.632 3.00 -89R C24 C21 C20 126.624 1.50 -89R C25 C22 C23 125.377 3.00 -89R C25 C22 C21 125.990 1.50 -89R C23 C22 C21 108.632 3.00 -89R C22 C23 C 128.506 3.00 -89R C22 C23 N3 108.743 1.50 -89R C C23 N3 122.751 3.00 -89R C21 C24 H14 109.572 1.50 -89R C21 C24 H15 109.572 1.50 -89R C21 C24 H16 109.572 1.50 -89R H14 C24 H15 109.322 1.87 -89R H14 C24 H16 109.322 1.87 -89R H15 C24 H16 109.322 1.87 -89R C26 C25 C22 113.932 3.00 -89R C26 C25 H17 108.631 1.50 -89R C26 C25 H18 108.631 1.50 -89R C22 C25 H17 109.001 1.50 -89R C22 C25 H18 109.001 1.50 -89R H17 C25 H18 107.419 2.31 -89R C27 C26 C25 114.716 3.00 -89R C27 C26 H19 108.586 1.50 -89R C27 C26 H20 108.586 1.50 -89R C25 C26 H19 108.790 1.50 -89R C25 C26 H20 108.790 1.50 -89R H19 C26 H20 107.505 1.50 -89R O3 C27 O2 124.063 1.82 -89R O3 C27 C26 117.968 3.00 -89R O2 C27 C26 117.968 3.00 -89R C29 C28 C17 112.705 1.50 -89R C29 C28 H21 108.996 1.50 -89R C29 C28 H22 108.996 1.50 -89R C17 C28 H21 109.068 1.50 -89R C17 C28 H22 109.068 1.50 -89R H21 C28 H22 107.849 1.50 -89R C28 C29 H23 109.532 1.50 -89R C28 C29 H24 109.532 1.50 -89R C28 C29 H25 109.532 1.50 -89R H23 C29 H24 109.323 2.47 -89R H23 C29 H25 109.323 2.47 -89R H24 C29 H25 109.323 2.47 -89R C13 C30 C31 112.705 1.50 -89R C13 C30 H26 109.068 1.50 -89R C13 C30 H27 109.068 1.50 -89R C31 C30 H26 108.996 1.50 -89R C31 C30 H27 108.996 1.50 -89R H26 C30 H27 107.849 1.50 -89R C30 C31 H28 109.532 1.50 -89R C30 C31 H29 109.532 1.50 -89R C30 C31 H30 109.532 1.50 -89R H28 C31 H29 109.323 2.47 -89R H28 C31 H30 109.323 2.47 -89R H29 C31 H30 109.323 2.47 -89R C18 C32 H31 109.572 1.50 -89R C18 C32 H32 109.572 1.50 -89R C18 C32 H33 109.572 1.50 -89R H31 C32 H32 109.322 1.87 -89R H31 C32 H33 109.322 1.87 -89R H32 C32 H33 109.322 1.87 -89R F2 C33 C14 113.405 3.00 -89R F2 C33 F 105.687 2.61 -89R F2 C33 F1 105.687 2.61 -89R C14 C33 F 113.405 3.00 -89R C14 C33 F1 113.405 3.00 -89R F C33 F1 105.687 2.61 -89R C12 N1 C15 105.249 3.00 -89R C19 N2 C16 105.249 3.00 -89R C23 N3 C20 105.249 3.00 -89R N FE N3 90.000 6.00 -89R N FE N1 90.000 6.00 -89R N FE N2 180.000 6.000 -89R N3 FE N1 180.000 6.000 -89R N3 FE N2 90.000 6.00 -89R N1 FE N2 90.000 6.00 +89R FE N C4 127.3755 5.0 +89R FE N C7 127.3755 5.0 +89R FE N3 C23 127.3755 5.0 +89R FE N3 C20 127.3755 5.0 +89R FE N1 C12 127.3755 5.0 +89R FE N1 C15 127.3755 5.0 +89R FE N2 C19 127.3755 5.0 +89R FE N2 C16 127.3755 5.0 +89R C7 C1 C12 124.237 3.00 +89R C7 C1 H1 117.882 3.00 +89R C12 C1 H1 117.882 3.00 +89R C15 C2 C16 124.237 3.00 +89R C15 C2 H2 117.882 3.00 +89R C16 C2 H2 117.882 3.00 +89R N1 C15 C14 108.743 1.50 +89R N1 C15 C2 122.751 3.00 +89R C14 C15 C2 128.506 3.00 +89R C13 C14 C15 108.632 3.00 +89R C13 C14 C33 124.636 3.00 +89R C15 C14 C33 126.731 3.00 +89R C6 C7 N 108.743 1.50 +89R C6 C7 C1 128.506 3.00 +89R N C7 C1 122.751 3.00 +89R C1 C12 N1 122.751 3.00 +89R C1 C12 C13 128.506 3.00 +89R N1 C12 C13 108.743 1.50 +89R C9 C10 C11 114.716 3.00 +89R C9 C10 H3 108.790 1.50 +89R C9 C10 H4 108.790 1.50 +89R C11 C10 H3 108.586 1.50 +89R C11 C10 H4 108.586 1.50 +89R H3 C10 H4 107.505 1.50 +89R C20 C3 C19 124.237 3.00 +89R C20 C3 H5 117.882 3.00 +89R C19 C3 H5 117.882 3.00 +89R C12 C13 C30 126.016 3.00 +89R C12 C13 C14 108.632 3.00 +89R C30 C13 C14 125.352 3.00 +89R C10 C11 O 117.968 3.00 +89R C10 C11 O1 117.968 3.00 +89R O C11 O1 124.063 1.82 +89R C5 C6 C8 124.744 3.00 +89R C5 C6 C7 108.632 3.00 +89R C8 C6 C7 126.624 1.50 +89R C6 C8 H6 109.572 1.50 +89R C6 C8 H7 109.572 1.50 +89R C6 C8 H8 109.572 1.50 +89R H6 C8 H7 109.322 1.87 +89R H6 C8 H8 109.322 1.87 +89R H7 C8 H8 109.322 1.87 +89R C9 C5 C6 125.990 1.50 +89R C9 C5 C4 125.377 3.00 +89R C6 C5 C4 108.632 3.00 +89R C5 C9 C10 113.932 3.00 +89R C5 C9 H9 109.001 1.50 +89R C5 C9 H10 109.001 1.50 +89R C10 C9 H9 108.631 1.50 +89R C10 C9 H10 108.631 1.50 +89R H9 C9 H10 107.419 2.31 +89R C5 C4 C 128.506 3.00 +89R C5 C4 N 108.743 1.50 +89R C C4 N 122.751 3.00 +89R C4 N C7 105.249 3.00 +89R C4 C C23 124.237 3.00 +89R C4 C H13 117.882 3.00 +89R C23 C H13 117.882 3.00 +89R N2 C16 C17 108.743 1.50 +89R N2 C16 C2 122.751 3.00 +89R C17 C16 C2 128.506 3.00 +89R C18 C17 C16 108.632 3.00 +89R C18 C17 C28 125.891 1.50 +89R C16 C17 C28 125.476 3.00 +89R C19 C18 C32 126.624 1.50 +89R C19 C18 C17 108.632 3.00 +89R C32 C18 C17 124.744 3.00 +89R C3 C19 N2 122.751 3.00 +89R C3 C19 C18 128.506 3.00 +89R N2 C19 C18 108.743 1.50 +89R C21 C20 N3 108.743 1.50 +89R C21 C20 C3 128.506 3.00 +89R N3 C20 C3 122.751 3.00 +89R C22 C21 C24 124.744 3.00 +89R C22 C21 C20 108.632 3.00 +89R C24 C21 C20 126.624 1.50 +89R C25 C22 C23 125.377 3.00 +89R C25 C22 C21 125.990 1.50 +89R C23 C22 C21 108.632 3.00 +89R C22 C23 C 128.506 3.00 +89R C22 C23 N3 108.743 1.50 +89R C C23 N3 122.751 3.00 +89R C21 C24 H14 109.572 1.50 +89R C21 C24 H15 109.572 1.50 +89R C21 C24 H16 109.572 1.50 +89R H14 C24 H15 109.322 1.87 +89R H14 C24 H16 109.322 1.87 +89R H15 C24 H16 109.322 1.87 +89R C26 C25 C22 113.932 3.00 +89R C26 C25 H17 108.631 1.50 +89R C26 C25 H18 108.631 1.50 +89R C22 C25 H17 109.001 1.50 +89R C22 C25 H18 109.001 1.50 +89R H17 C25 H18 107.419 2.31 +89R C27 C26 C25 114.716 3.00 +89R C27 C26 H19 108.586 1.50 +89R C27 C26 H20 108.586 1.50 +89R C25 C26 H19 108.790 1.50 +89R C25 C26 H20 108.790 1.50 +89R H19 C26 H20 107.505 1.50 +89R O3 C27 O2 124.063 1.82 +89R O3 C27 C26 117.968 3.00 +89R O2 C27 C26 117.968 3.00 +89R C29 C28 C17 112.705 1.50 +89R C29 C28 H21 108.996 1.50 +89R C29 C28 H22 108.996 1.50 +89R C17 C28 H21 109.068 1.50 +89R C17 C28 H22 109.068 1.50 +89R H21 C28 H22 107.849 1.50 +89R C28 C29 H23 109.532 1.50 +89R C28 C29 H24 109.532 1.50 +89R C28 C29 H25 109.532 1.50 +89R H23 C29 H24 109.323 2.47 +89R H23 C29 H25 109.323 2.47 +89R H24 C29 H25 109.323 2.47 +89R C13 C30 C31 112.705 1.50 +89R C13 C30 H26 109.068 1.50 +89R C13 C30 H27 109.068 1.50 +89R C31 C30 H26 108.996 1.50 +89R C31 C30 H27 108.996 1.50 +89R H26 C30 H27 107.849 1.50 +89R C30 C31 H28 109.532 1.50 +89R C30 C31 H29 109.532 1.50 +89R C30 C31 H30 109.532 1.50 +89R H28 C31 H29 109.323 2.47 +89R H28 C31 H30 109.323 2.47 +89R H29 C31 H30 109.323 2.47 +89R C18 C32 H31 109.572 1.50 +89R C18 C32 H32 109.572 1.50 +89R C18 C32 H33 109.572 1.50 +89R H31 C32 H32 109.322 1.87 +89R H31 C32 H33 109.322 1.87 +89R H32 C32 H33 109.322 1.87 +89R F2 C33 C14 113.405 3.00 +89R F2 C33 F 105.687 2.61 +89R F2 C33 F1 105.687 2.61 +89R C14 C33 F 113.405 3.00 +89R C14 C33 F1 113.405 3.00 +89R F C33 F1 105.687 2.61 +89R C12 N1 C15 105.249 3.00 +89R C19 N2 C16 105.249 3.00 +89R C23 N3 C20 105.249 3.00 +89R N FE N3 89.77 6.92 +89R N FE N1 89.77 6.92 +89R N FE N2 172.48 12.51 +89R N3 FE N1 172.48 12.51 +89R N3 FE N2 89.77 6.92 +89R N1 FE N2 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -441,68 +448,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -89R sp2_sp2_63 C12 C1 C7 C6 180.000 5.0 2 -89R sp2_sp2_66 H1 C1 C7 N 180.000 5.0 2 -89R sp2_sp2_73 C7 C1 C12 C13 180.000 5.0 2 -89R sp2_sp2_76 H1 C1 C12 N1 180.000 5.0 2 -89R sp2_sp3_19 C5 C6 C8 H6 150.000 20.0 6 -89R const_43 C4 C5 C6 C7 0.000 0.0 1 -89R const_46 C9 C5 C6 C8 0.000 0.0 1 -89R sp2_sp3_8 C6 C5 C9 C10 -90.000 20.0 6 -89R const_47 N C4 C5 C6 0.000 0.0 1 -89R const_50 C C4 C5 C9 0.000 0.0 1 -89R const_51 C5 C4 N C7 0.000 0.0 1 -89R sp2_sp2_53 C23 C C4 C5 180.000 5.0 2 -89R sp2_sp2_56 H13 C C4 N 180.000 5.0 2 -89R sp2_sp2_57 C4 C C23 C22 180.000 5.0 2 -89R sp2_sp2_60 H13 C C23 N3 180.000 5.0 2 -89R sp2_sp2_85 C14 C15 C2 C16 180.000 5.0 2 -89R sp2_sp2_88 N1 C15 C2 H2 180.000 5.0 2 -89R sp2_sp2_93 C17 C16 C2 C15 180.000 5.0 2 -89R sp2_sp2_96 N2 C16 C2 H2 180.000 5.0 2 -89R const_89 N2 C16 C17 C18 0.000 0.0 1 -89R const_92 C2 C16 C17 C28 0.000 0.0 1 -89R const_13 C17 C16 N2 C19 0.000 0.0 1 -89R const_21 C16 C17 C18 C19 0.000 0.0 1 -89R const_24 C28 C17 C18 C32 0.000 0.0 1 -89R sp2_sp3_56 C18 C17 C28 C29 -90.000 20.0 6 -89R const_17 C17 C18 C19 N2 0.000 0.0 1 -89R const_20 C32 C18 C19 C3 0.000 0.0 1 -89R sp2_sp3_43 C19 C18 C32 H31 150.000 20.0 6 -89R const_15 C18 C19 N2 C16 0.000 0.0 1 -89R const_25 N3 C20 C21 C22 0.000 0.0 1 -89R const_28 C3 C20 C21 C24 0.000 0.0 1 -89R const_67 C21 C20 N3 C23 0.000 0.0 1 -89R const_29 C20 C21 C22 C23 0.000 0.0 1 -89R const_32 C24 C21 C22 C25 0.000 0.0 1 -89R sp2_sp3_25 C22 C21 C24 H14 150.000 20.0 6 -89R const_33 C21 C22 C23 N3 0.000 0.0 1 -89R const_36 C25 C22 C23 C 0.000 0.0 1 -89R sp2_sp3_14 C23 C22 C25 C26 -90.000 20.0 6 -89R const_37 C22 C23 N3 C20 0.000 0.0 1 -89R const_81 C13 C14 C15 N1 0.000 0.0 1 -89R const_84 C33 C14 C15 C2 0.000 0.0 1 -89R const_sp2_sp2_1 C14 C15 N1 C12 0.000 0.0 1 -89R sp3_sp3_1 C22 C25 C26 C27 180.000 10.0 3 -89R sp2_sp3_2 O3 C27 C26 C25 120.000 20.0 6 -89R sp3_sp3_28 C17 C28 C29 H23 180.000 10.0 3 -89R sp3_sp3_19 C13 C30 C31 H28 180.000 10.0 3 -89R sp2_sp3_49 C13 C14 C33 F2 150.000 20.0 6 -89R const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -89R const_12 C30 C13 C14 C33 0.000 0.0 1 -89R const_39 C5 C6 C7 N 0.000 0.0 1 -89R const_42 C8 C6 C7 C1 0.000 0.0 1 -89R const_61 C6 C7 N C4 0.000 0.0 1 -89R const_sp2_sp2_3 C13 C12 N1 C15 0.000 0.0 1 -89R const_sp2_sp2_5 N1 C12 C13 C14 0.000 0.0 1 -89R const_sp2_sp2_8 C1 C12 C13 C30 0.000 0.0 1 -89R sp3_sp3_10 C11 C10 C9 C5 180.000 10.0 3 -89R sp2_sp3_32 O C11 C10 C9 120.000 20.0 6 -89R sp2_sp2_77 C18 C19 C3 C20 180.000 5.0 2 -89R sp2_sp2_80 N2 C19 C3 H5 180.000 5.0 2 -89R sp2_sp2_69 C21 C20 C3 C19 180.000 5.0 2 -89R sp2_sp2_72 N3 C20 C3 H5 180.000 5.0 2 -89R sp2_sp3_38 C12 C13 C30 C31 -90.000 20.0 6 +89R sp2_sp2_1 C12 C1 C7 C6 180.000 5.0 2 +89R sp2_sp2_2 C7 C1 C12 N1 0.000 5.0 2 +89R sp2_sp3_1 C5 C6 C8 H6 150.000 20.0 6 +89R const_0 C9 C5 C6 C8 0.000 0.0 1 +89R sp2_sp3_2 C6 C5 C9 C10 -90.000 20.0 6 +89R const_1 C C4 C5 C9 0.000 0.0 1 +89R const_2 C C4 N C7 180.000 0.0 1 +89R sp2_sp2_3 C23 C C4 C5 180.000 5.0 2 +89R sp2_sp2_4 C4 C C23 C22 180.000 5.0 2 +89R sp2_sp2_5 N1 C15 C2 C16 0.000 5.0 2 +89R sp2_sp2_6 N2 C16 C2 C15 0.000 5.0 2 +89R const_3 C2 C16 C17 C28 0.000 0.0 1 +89R const_4 C2 C16 N2 C19 180.000 0.0 1 +89R const_5 C28 C17 C18 C32 0.000 0.0 1 +89R sp2_sp3_3 C18 C17 C28 C29 -90.000 20.0 6 +89R const_6 C32 C18 C19 C3 0.000 0.0 1 +89R sp2_sp3_4 C19 C18 C32 H31 150.000 20.0 6 +89R const_7 C3 C19 N2 C16 180.000 0.0 1 +89R const_8 C3 C20 C21 C24 0.000 0.0 1 +89R const_9 C3 C20 N3 C23 180.000 0.0 1 +89R const_10 C24 C21 C22 C25 0.000 0.0 1 +89R sp2_sp3_5 C22 C21 C24 H14 150.000 20.0 6 +89R const_11 C25 C22 C23 C 0.000 0.0 1 +89R sp2_sp3_6 C23 C22 C25 C26 -90.000 20.0 6 +89R const_12 C C23 N3 C20 180.000 0.0 1 +89R const_13 C33 C14 C15 C2 0.000 0.0 1 +89R const_14 C2 C15 N1 C12 180.000 0.0 1 +89R sp3_sp3_1 C22 C25 C26 C27 180.000 10.0 3 +89R sp2_sp3_7 O3 C27 C26 C25 120.000 20.0 6 +89R sp3_sp3_2 C17 C28 C29 H23 180.000 10.0 3 +89R sp3_sp3_3 C13 C30 C31 H28 180.000 10.0 3 +89R sp2_sp3_8 C13 C14 C33 F2 150.000 20.0 6 +89R const_15 C30 C13 C14 C33 0.000 0.0 1 +89R const_16 C8 C6 C7 C1 0.000 0.0 1 +89R const_17 C1 C7 N C4 180.000 0.0 1 +89R const_18 C1 C12 N1 C15 180.000 0.0 1 +89R const_19 C1 C12 C13 C30 0.000 0.0 1 +89R sp3_sp3_4 C11 C10 C9 C5 180.000 10.0 3 +89R sp2_sp3_9 O C11 C10 C9 120.000 20.0 6 +89R sp2_sp2_7 N2 C19 C3 C20 0.000 5.0 2 +89R sp2_sp2_8 C21 C20 C3 C19 180.000 5.0 2 +89R sp2_sp3_10 C12 C13 C30 C31 -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -519,6 +506,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +89R plan-11 FE 0.060 +89R plan-11 N 0.060 +89R plan-11 C4 0.060 +89R plan-11 C7 0.060 +89R plan-12 FE 0.060 +89R plan-12 N3 0.060 +89R plan-12 C23 0.060 +89R plan-12 C20 0.060 +89R plan-13 FE 0.060 +89R plan-13 N1 0.060 +89R plan-13 C12 0.060 +89R plan-13 C15 0.060 +89R plan-14 FE 0.060 +89R plan-14 N2 0.060 +89R plan-14 C19 0.060 +89R plan-14 C16 0.060 89R plan-1 C 0.020 89R plan-1 C1 0.020 89R plan-1 C4 0.020 @@ -611,14 +614,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -89R acedrg 290 "dictionary generator" -89R acedrg_database 12 "data source" -89R rdkit 2019.09.1 "Chemoinformatics tool" -89R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -89R servalcat 0.4.62 'optimization tool' +89R acedrg 311 'dictionary generator' +89R 'acedrg_database' 12 'data source' +89R rdkit 2019.09.1 'Chemoinformatics tool' +89R servalcat 0.4.93 'optimization tool' +89R metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/8CY.cif b/8/8CY.cif index 0b4bdf4594..65ceff5b45 100644 --- a/8/8CY.cif +++ b/8/8CY.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 8CY 8CY "ruthenocenyl-7-aminodesacetoxycephalosporanic acid, bound form" NON-POLYMER 53 31 . data_comp_8CY - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,60 +20,60 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8CY RU RU RU RU 2.00 11.797 4.288 -10.248 -8CY C1 C1 C CH2 0 6.350 -0.750 -13.842 -8CY C11 C11 C CR15 -1 11.669 6.308 -9.454 -8CY C12 C12 C CR15 0 11.079 6.281 -10.739 -8CY C13 C13 C CR15 0 12.076 5.910 -11.670 -8CY C14 C14 C CR15 0 13.283 5.707 -10.960 -8CY C15 C15 C CR15 0 13.031 5.953 -9.591 -8CY C16 C16 C CR15 0 12.412 2.218 -10.498 -8CY C17 C17 C CR15 0 11.206 2.426 -11.191 -8CY C18 C18 C CR5 -1 10.219 2.793 -10.265 -8CY C20 C20 C CR15 0 12.167 2.457 -9.133 -8CY C31 C31 C CH1 0 4.953 3.020 -14.798 -8CY C34 C34 C CH1 0 4.817 1.493 -14.540 -8CY O67 O67 O O 0 2.887 3.957 -14.010 -8CY C32 C32 C C 0 3.592 3.705 -15.016 -8CY S49 S49 S S2 0 6.424 0.720 -14.907 -8CY C50 C50 C CR6 0 5.853 -0.471 -12.444 -8CY C52 C52 C CH3 0 6.688 -1.033 -11.328 -8CY C51 C51 C CR6 0 4.717 0.249 -12.300 -8CY C63 C63 C C 0 3.796 0.062 -11.106 -8CY O65 O65 O O 0 3.075 -0.954 -11.119 -8CY O64 O64 O OC -1 3.849 0.944 -10.227 -8CY N33 N33 N NR16 0 4.288 1.193 -13.196 -8CY N30 N30 N NH1 0 5.701 3.685 -13.734 -8CY C27 C27 C C 0 6.990 4.074 -13.803 -8CY O29 O29 O O 0 7.609 4.201 -14.871 -8CY C26 C26 C CH2 0 7.706 4.275 -12.485 -8CY C25 C25 C CH2 0 8.121 2.956 -11.840 -8CY C24 C24 C C 0 8.799 3.115 -10.498 -8CY O28 O28 O O 0 8.106 3.512 -9.574 -8CY C19 C19 C CR15 0 10.813 2.810 -8.999 -8CY O1 O1 O OC -1 3.261 3.972 -16.195 -8CY H1 H1 H H 0 7.245 -1.149 -13.799 -8CY H2 H2 H H 0 5.753 -1.408 -14.256 -8CY H111 H111 H H 0 11.232 6.524 -8.649 -8CY H112 H112 H H 0 10.181 6.476 -10.939 -8CY H113 H113 H H 0 11.958 5.815 -12.598 -8CY H114 H114 H H 0 14.108 5.453 -11.334 -8CY H115 H115 H H 0 13.659 5.891 -8.893 -8CY H116 H116 H H 0 13.234 1.964 -10.879 -8CY H117 H117 H H 0 11.084 2.336 -12.122 -8CY H120 H120 H H 0 12.795 2.391 -8.436 -8CY H11 H11 H H 0 5.447 3.155 -15.647 -8CY H12 H12 H H 0 4.179 1.159 -15.210 -8CY H16 H16 H H 0 6.458 -0.601 -10.494 -8CY H17 H17 H H 0 7.626 -0.873 -11.500 -8CY H18 H18 H H 0 6.531 -1.984 -11.251 -8CY H20 H20 H H 0 3.582 1.639 -12.969 -8CY H21 H21 H H 0 5.292 3.776 -12.965 -8CY H22 H22 H H 0 7.122 4.757 -11.866 -8CY H23 H23 H H 0 8.507 4.817 -12.632 -8CY H24 H24 H H 0 8.723 2.481 -12.452 -8CY H25 H25 H H 0 7.323 2.398 -11.724 -8CY H119 H119 H H 0 10.372 3.024 -8.193 +8CY RU RU RU RU 2.00 12.540 5.404 -10.382 +8CY C1 C1 C CH2 0 4.466 -1.881 -13.921 +8CY C11 C11 C CR15 -1 12.313 7.489 -9.809 +8CY C12 C12 C CR15 0 11.587 7.258 -11.000 +8CY C13 C13 C CR15 0 12.503 6.857 -11.999 +8CY C14 C14 C CR15 0 13.796 6.840 -11.426 +8CY C15 C15 C CR15 0 13.678 7.231 -10.072 +8CY C16 C16 C CR15 0 13.312 3.370 -10.465 +8CY C17 C17 C CR15 0 12.023 3.398 -11.029 +8CY C18 C18 C CR5 -1 11.114 3.800 -10.040 +8CY C20 C20 C CR15 0 13.196 3.759 -9.116 +8CY C31 C31 C CH1 0 5.428 2.121 -14.196 +8CY C34 C34 C CH1 0 4.584 0.815 -14.197 +8CY O67 O67 O O 0 3.863 3.831 -13.567 +8CY C32 C32 C C 0 4.577 3.372 -14.490 +8CY S49 S49 S S2 0 5.724 -0.595 -14.154 +8CY C50 C50 C CR6 0 3.517 -1.645 -12.764 +8CY C52 C52 C CH3 0 3.164 -2.906 -12.023 +8CY C51 C51 C CR6 0 3.038 -0.393 -12.526 +8CY C63 C63 C C 0 1.886 -0.011 -11.590 +8CY O65 O65 O O 0 1.154 -0.890 -11.097 +8CY O64 O64 O OC -1 1.754 1.210 -11.362 +8CY N33 N33 N NR16 0 3.569 0.730 -13.133 +8CY N30 N30 N NH1 0 6.197 2.319 -12.969 +8CY C27 C27 C C 0 7.531 2.149 -12.843 +8CY O29 O29 O O 0 8.255 1.767 -13.777 +8CY C26 C26 C CH2 0 8.151 2.442 -11.491 +8CY C25 C25 C CH2 0 8.876 3.783 -11.425 +8CY C24 C24 C C 0 9.655 3.986 -10.147 +8CY O28 O28 O O 0 9.012 4.334 -9.168 +8CY C19 C19 C CR15 0 11.839 4.022 -8.864 +8CY O1 O1 O OC -1 4.643 3.863 -15.641 +8CY H1 H1 H H 0 4.925 -2.739 -13.804 +8CY H2 H2 H H 0 3.936 -1.950 -14.742 +8CY H111 H111 H H 0 11.952 7.766 -8.985 +8CY H112 H112 H H 0 10.657 7.354 -11.108 +8CY H113 H113 H H 0 12.290 6.639 -12.890 +8CY H114 H114 H H 0 14.594 6.609 -11.868 +8CY H115 H115 H H 0 14.385 7.306 -9.455 +8CY H116 H116 H H 0 14.107 3.132 -10.908 +8CY H117 H117 H H 0 11.808 3.184 -11.921 +8CY H120 H120 H H 0 13.900 3.827 -8.496 +8CY H11 H11 H H 0 6.069 2.079 -14.950 +8CY H12 H12 H H 0 4.129 0.792 -15.068 +8CY H16 H16 H H 0 2.943 -2.697 -11.106 +8CY H17 H17 H H 0 3.914 -3.516 -12.002 +8CY H18 H18 H H 0 2.409 -3.334 -12.449 +8CY H20 H20 H H 0 3.254 1.486 -12.854 +8CY H21 H21 H H 0 5.745 2.570 -12.263 +8CY H22 H22 H H 0 8.793 1.736 -11.278 +8CY H23 H23 H H 0 7.457 2.432 -10.802 +8CY H24 H24 H H 0 8.215 4.504 -11.510 +8CY H25 H25 H H 0 9.486 3.853 -12.190 +8CY H119 H119 H H 0 11.471 4.302 -8.042 loop_ _chem_comp_tree.comp_id @@ -216,16 +215,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8CY C11 RU SING n 2.18 0.03 2.18 0.03 -8CY C12 RU SING n 2.18 0.03 2.18 0.03 -8CY C13 RU SING n 2.18 0.03 2.18 0.03 -8CY C14 RU SING n 2.18 0.03 2.18 0.03 -8CY C15 RU SING n 2.18 0.03 2.18 0.03 -8CY C16 RU SING n 2.18 0.03 2.18 0.03 -8CY C17 RU SING n 2.18 0.03 2.18 0.03 -8CY C18 RU SING n 2.18 0.03 2.18 0.03 -8CY C20 RU SING n 2.18 0.03 2.18 0.03 -8CY RU C19 SING n 2.18 0.03 2.18 0.03 +8CY C11 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C12 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C13 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C14 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C15 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C16 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C17 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C18 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY C20 RU SINGLE n 2.18 0.03 2.18 0.03 +8CY RU C19 SINGLE n 2.18 0.03 2.18 0.03 8CY C1 S49 SINGLE n 1.816 0.0189 1.816 0.0189 8CY C1 C50 SINGLE n 1.505 0.0100 1.505 0.0100 8CY C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 @@ -379,51 +378,51 @@ _chem_comp_angle.value_angle_esd 8CY C18 C19 C20 108.153 1.50 8CY C18 C19 H119 125.505 3.00 8CY C20 C19 H119 126.343 2.30 -8CY C17 RU C12 126.204 5.731 -8CY C17 RU C13 112.144 3.895 -8CY C17 RU C14 126.204 5.731 -8CY C17 RU C18 38.456 3.598 -8CY C17 RU C19 64.366 3.069 -8CY C17 RU C16 38.456 3.598 -8CY C17 RU C20 64.366 3.069 -8CY C17 RU C11 159.585 6.968 -8CY C17 RU C15 159.585 6.968 -8CY C12 RU C13 38.456 3.598 -8CY C12 RU C14 64.366 3.069 -8CY C12 RU C18 112.144 3.895 -8CY C12 RU C19 126.204 5.731 -8CY C12 RU C16 159.585 6.968 -8CY C12 RU C20 159.585 6.968 -8CY C12 RU C11 38.456 3.598 -8CY C12 RU C15 64.366 3.069 -8CY C13 RU C14 38.456 3.598 -8CY C13 RU C18 126.204 5.731 -8CY C13 RU C19 159.585 6.968 -8CY C13 RU C16 126.204 5.731 -8CY C13 RU C20 159.585 6.968 -8CY C13 RU C11 64.366 3.069 -8CY C13 RU C15 64.366 3.069 -8CY C14 RU C18 159.585 6.968 -8CY C14 RU C19 159.585 6.968 -8CY C14 RU C16 112.144 3.895 -8CY C14 RU C20 126.204 5.731 -8CY C14 RU C11 64.366 3.069 -8CY C14 RU C15 38.456 3.598 -8CY C18 RU C19 38.456 3.598 -8CY C18 RU C16 64.366 3.069 -8CY C18 RU C20 64.366 3.069 -8CY C18 RU C11 126.204 5.731 -8CY C18 RU C15 159.585 6.968 -8CY C19 RU C16 64.366 3.069 -8CY C19 RU C20 38.456 3.598 -8CY C19 RU C11 112.144 3.895 -8CY C19 RU C15 126.204 5.731 -8CY C16 RU C20 38.456 3.598 -8CY C16 RU C11 159.585 6.968 -8CY C16 RU C15 126.204 5.731 -8CY C20 RU C11 126.204 5.731 -8CY C20 RU C15 112.144 3.895 -8CY C11 RU C15 38.456 3.598 +8CY C17 RU C12 126.2 5.73 +8CY C17 RU C13 112.14 3.9 +8CY C17 RU C14 126.2 5.73 +8CY C17 RU C18 38.46 3.6 +8CY C17 RU C19 64.37 3.07 +8CY C17 RU C16 38.46 3.6 +8CY C17 RU C20 64.37 3.07 +8CY C17 RU C11 159.59 6.97 +8CY C17 RU C15 159.59 6.97 +8CY C12 RU C13 38.46 3.6 +8CY C12 RU C14 64.37 3.07 +8CY C12 RU C18 112.14 3.9 +8CY C12 RU C19 126.2 5.73 +8CY C12 RU C16 159.59 6.97 +8CY C12 RU C20 159.59 6.97 +8CY C12 RU C11 38.46 3.6 +8CY C12 RU C15 64.37 3.07 +8CY C13 RU C14 38.46 3.6 +8CY C13 RU C18 126.2 5.73 +8CY C13 RU C19 159.59 6.97 +8CY C13 RU C16 126.2 5.73 +8CY C13 RU C20 159.59 6.97 +8CY C13 RU C11 64.37 3.07 +8CY C13 RU C15 64.37 3.07 +8CY C14 RU C18 159.59 6.97 +8CY C14 RU C19 159.59 6.97 +8CY C14 RU C16 112.14 3.9 +8CY C14 RU C20 126.2 5.73 +8CY C14 RU C11 64.37 3.07 +8CY C14 RU C15 38.46 3.6 +8CY C18 RU C19 38.46 3.6 +8CY C18 RU C16 64.37 3.07 +8CY C18 RU C20 64.37 3.07 +8CY C18 RU C11 126.2 5.73 +8CY C18 RU C15 159.59 6.97 +8CY C19 RU C16 64.37 3.07 +8CY C19 RU C20 38.46 3.6 +8CY C19 RU C11 112.14 3.9 +8CY C19 RU C15 126.2 5.73 +8CY C16 RU C20 38.46 3.6 +8CY C16 RU C11 159.59 6.97 +8CY C16 RU C15 126.2 5.73 +8CY C20 RU C11 126.2 5.73 +8CY C20 RU C15 112.14 3.9 +8CY C11 RU C15 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -435,47 +434,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8CY sp3_sp3_1 C50 C1 S49 C34 60.000 10.0 3 -8CY sp2_sp3_10 C52 C50 C1 S49 180.000 20.0 6 -8CY sp3_sp3_7 C32 C31 C34 S49 180.000 10.0 3 -8CY sp2_sp3_14 O67 C32 C31 N30 120.000 20.0 6 -8CY sp2_sp3_20 C27 N30 C31 C32 120.000 20.0 6 -8CY sp3_sp3_5 C31 C34 S49 C1 180.000 10.0 3 -8CY sp2_sp3_2 C51 N33 C34 C31 120.000 20.0 6 -8CY sp2_sp3_25 C1 C50 C52 H16 150.000 20.0 6 -8CY sp2_sp2_37 C1 C50 C51 N33 0.000 5.0 1 -8CY sp2_sp2_40 C52 C50 C51 C63 0.000 5.0 1 -8CY sp2_sp2_53 C50 C51 C63 O65 180.000 5.0 2 -8CY sp2_sp2_56 N33 C51 C63 O64 180.000 5.0 2 -8CY sp2_sp2_33 C50 C51 N33 C34 0.000 5.0 1 -8CY sp2_sp2_36 C63 C51 N33 H20 0.000 5.0 1 -8CY const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 -8CY const_sp2_sp2_4 H111 C11 C12 H112 0.000 0.0 1 -8CY const_41 C12 C11 C15 C14 0.000 0.0 1 -8CY const_44 H111 C11 C15 H115 0.000 0.0 1 -8CY sp2_sp2_57 C26 C27 N30 C31 180.000 5.0 2 -8CY sp2_sp2_60 O29 C27 N30 H21 180.000 5.0 2 -8CY sp2_sp3_32 N30 C27 C26 C25 120.000 20.0 6 -8CY sp3_sp3_16 C24 C25 C26 C27 180.000 10.0 3 -8CY sp2_sp3_41 O28 C24 C25 C26 -60.000 20.0 6 -8CY const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -8CY const_sp2_sp2_8 H112 C12 C13 H113 0.000 0.0 1 -8CY const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -8CY const_12 H113 C13 C14 H114 0.000 0.0 1 -8CY const_13 C13 C14 C15 C11 0.000 0.0 1 -8CY const_16 H114 C14 C15 H115 0.000 0.0 1 -8CY const_17 C20 C16 C17 C18 0.000 0.0 1 -8CY const_20 H116 C16 C17 H117 0.000 0.0 1 -8CY const_45 C17 C16 C20 C19 0.000 0.0 1 -8CY const_48 H116 C16 C20 H120 0.000 0.0 1 -8CY const_21 C16 C17 C18 C19 0.000 0.0 1 -8CY const_24 H117 C17 C18 C24 0.000 0.0 1 -8CY sp2_sp2_49 C17 C18 C24 C25 180.000 5.0 2 -8CY sp2_sp2_52 C19 C18 C24 O28 180.000 5.0 2 -8CY const_25 C17 C18 C19 C20 0.000 0.0 1 -8CY const_28 C24 C18 C19 H119 0.000 0.0 1 -8CY const_29 C18 C19 C20 C16 0.000 0.0 1 -8CY const_32 H119 C19 C20 H120 0.000 0.0 1 +8CY sp3_sp3_1 C50 C1 S49 C34 60.000 10.0 3 +8CY sp2_sp3_1 C52 C50 C1 S49 180.000 20.0 6 +8CY sp3_sp3_2 C32 C31 C34 S49 180.000 10.0 3 +8CY sp2_sp3_2 O67 C32 C31 N30 120.000 20.0 6 +8CY sp2_sp3_3 C27 N30 C31 C32 120.000 20.0 6 +8CY sp3_sp3_3 C31 C34 S49 C1 180.000 10.0 3 +8CY sp2_sp3_4 C51 N33 C34 C31 120.000 20.0 6 +8CY sp2_sp3_5 C1 C50 C52 H16 150.000 20.0 6 +8CY sp2_sp2_1 C52 C50 C51 C63 0.000 5.0 1 +8CY sp2_sp2_2 C50 C51 C63 O65 180.000 5.0 2 +8CY sp2_sp2_3 C63 C51 N33 C34 180.000 5.0 1 +8CY const_0 C15 C11 C12 C13 0.000 0.0 1 +8CY const_1 C12 C11 C15 C14 0.000 0.0 1 +8CY sp2_sp2_4 O29 C27 N30 C31 0.000 5.0 2 +8CY sp2_sp3_6 N30 C27 C26 C25 120.000 20.0 6 +8CY sp3_sp3_4 C24 C25 C26 C27 180.000 10.0 3 +8CY sp2_sp3_7 O28 C24 C25 C26 -60.000 20.0 6 +8CY const_2 C11 C12 C13 C14 0.000 0.0 1 +8CY const_3 C12 C13 C14 C15 0.000 0.0 1 +8CY const_4 C13 C14 C15 C11 0.000 0.0 1 +8CY const_5 C20 C16 C17 C18 0.000 0.0 1 +8CY const_6 C17 C16 C20 C19 0.000 0.0 1 +8CY const_7 C16 C17 C18 C24 180.000 0.0 1 +8CY sp2_sp2_5 C17 C18 C24 C25 180.000 5.0 2 +8CY const_8 C24 C18 C19 C20 180.000 0.0 1 +8CY const_9 C18 C19 C20 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -573,14 +557,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -8CY acedrg 290 "dictionary generator" -8CY acedrg_database 12 "data source" -8CY rdkit 2019.09.1 "Chemoinformatics tool" -8CY servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8CY servalcat 0.4.62 'optimization tool' +8CY acedrg 311 'dictionary generator' +8CY 'acedrg_database' 12 'data source' +8CY rdkit 2019.09.1 'Chemoinformatics tool' +8CY servalcat 0.4.93 'optimization tool' +8CY metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/8JU.cif b/8/8JU.cif index 3f781c734c..4b58cbde50 100644 --- a/8/8JU.cif +++ b/8/8JU.cif @@ -13,21 +13,22 @@ data_comp_8JU loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8JU S2 S S -2.00 87.605 -7.069 -9.083 -8JU FE2 FE FE 0.00 89.880 -7.539 -8.981 -8JU FE3 FE FE 0.00 88.193 -7.663 -6.959 -8JU S3 S S -2.00 90.399 -8.187 -6.809 -8JU FE1 FE FE 0.00 87.270 -5.308 -7.674 -8JU S4 S S -2.00 87.721 -5.948 -5.533 -8JU S1 S S -2.00 88.644 -3.598 -8.259 -8JU FE4 FE FE 0.00 90.734 -4.618 -8.112 -8JU O O O -2.00 90.869 -5.980 -9.430 +8JU S2 S2 S S -2.00 87.605 -7.069 -9.083 +8JU FE2 FE2 FE FE 0.00 89.880 -7.539 -8.981 +8JU FE3 FE3 FE FE 0.00 88.193 -7.663 -6.959 +8JU S3 S3 S S -2.00 90.399 -8.187 -6.809 +8JU FE1 FE1 FE FE 0.00 87.270 -5.308 -7.674 +8JU S4 S4 S S -2.00 87.721 -5.948 -5.533 +8JU S1 S1 S S -2.00 88.644 -3.598 -8.259 +8JU FE4 FE4 FE FE 0.00 90.734 -4.618 -8.112 +8JU O O O O -2.00 90.869 -5.980 -9.430 loop_ _chem_comp_bond.comp_id @@ -55,11 +56,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -8JU acedrg 302 'dictionary generator' +8JU acedrg 311 'dictionary generator' 8JU 'acedrg_database' 12 'data source' 8JU rdkit 2019.09.1 'Chemoinformatics tool' -8JU servalcat 0.4.92 'optimization tool' -8JU metalCoord 0.1.51 'metal coordination analysis' +8JU metalCoord 0.1.63 'metal coordination analysis' +8JU servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -68,13 +69,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8JU S2 FE1 S1 109.495 7.609 -8JU S2 FE1 S4 109.495 7.609 -8JU S1 FE1 S4 109.495 7.609 -8JU S2 FE2 O 109.471 5.0 -8JU S2 FE2 S3 109.471 5.0 -8JU O FE2 S3 109.471 5.0 -8JU S2 FE3 S3 109.495 7.609 -8JU S2 FE3 S4 109.495 7.609 -8JU S3 FE3 S4 109.495 7.609 -8JU O FE4 S1 109.471 5.0 +8JU S2 FE1 S1 109.5 7.61 +8JU S2 FE1 S4 109.5 7.61 +8JU S1 FE1 S4 109.5 7.61 +8JU S2 FE2 O 109.47 5.0 +8JU S2 FE2 S3 109.47 5.0 +8JU O FE2 S3 109.47 5.0 +8JU S2 FE3 S3 109.5 7.61 +8JU S2 FE3 S4 109.5 7.61 +8JU S3 FE3 S4 109.5 7.61 +8JU O FE4 S1 109.47 5.0 diff --git a/8/8M0.cif b/8/8M0.cif index 0d1e59bfae..129aecabcf 100644 --- a/8/8M0.cif +++ b/8/8M0.cif @@ -13,48 +13,49 @@ data_comp_8M0 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8M0 O1 O O -2.00 49.037 25.649 26.854 -8M0 MO1 MO MO 0.00 49.120 25.354 24.908 -8M0 O2 O O -2.00 48.652 27.236 24.562 -8M0 MO2 MO MO 0.00 47.222 24.375 22.665 -8M0 O3 O O -2.00 51.075 25.578 24.825 -8M0 MO3 MO MO 0.00 51.809 23.867 25.470 -8M0 O4 O O -2.00 49.932 23.559 24.957 -8M0 MO4 MO MO 0.00 49.975 22.815 23.134 -8M0 O5 O O -2.00 49.133 24.596 23.090 -8M0 MO5 MO MO 0.00 47.835 23.881 18.926 -8M0 O6 O O -2.00 46.267 26.017 22.141 -8M0 MO6 MO MO 0.00 52.469 23.561 21.705 -8M0 O7 O O -2.00 48.045 22.591 22.810 -8M0 MO7 MO MO 0.00 50.649 22.596 19.436 -8M0 O8 O O -2.00 45.611 23.326 22.233 -8M0 MO8 MO MO 0.00 49.724 25.003 21.255 -8M0 O9 O O -2.00 53.542 24.792 25.326 -8M0 O10 O O -2.00 51.866 24.262 27.399 -8M0 O11 O O -2.00 50.571 23.225 21.301 -8M0 O12 O O -2.00 50.559 20.953 23.404 -8M0 O13 O O -2.00 46.106 22.991 19.240 -8M0 O14 O O -2.00 48.716 22.246 19.582 -8M0 O15 O O -2.00 47.157 25.724 18.771 -8M0 O16 O O -2.00 49.695 24.319 19.408 -8M0 O17 O O -2.00 52.432 23.376 19.744 -8M0 O18 O O -2.00 54.111 24.600 22.032 -8M0 O19 O O -2.00 53.282 21.792 22.010 -8M0 O20 O O -2.00 51.619 25.337 21.676 -8M0 O21 O O -2.00 51.158 20.771 19.977 -8M0 O22 O O -2.00 49.080 26.826 20.876 -8M0 O23 O O -2.00 50.528 22.356 17.484 -8M0 O24 O O -2.00 47.367 24.500 24.625 -8M0 O25 O O -2.00 48.004 24.121 20.874 -8M0 O26 O O -2.00 51.692 23.704 23.510 -8M0 O27 O O -2.00 52.599 22.203 26.166 -8M0 O28 O O -2.00 47.898 24.654 17.116 +8M0 O1 O1 O O -2.00 48.857 25.197 26.164 +8M0 MO1 MO1 MO MO 0.00 49.329 24.939 24.552 +8M0 O2 O2 O O -1 49.185 26.628 24.417 +8M0 MO2 MO2 MO MO 0.00 47.820 24.376 22.732 +8M0 O3 O3 O O -2.00 50.917 25.464 24.860 +8M0 MO3 MO3 MO MO 0.00 51.434 23.852 25.009 +8M0 O4 O4 O O -2.00 49.824 23.336 24.829 +8M0 MO4 MO4 MO MO 0.00 49.933 23.303 23.132 +8M0 O5 O5 O O -2.00 49.431 24.903 22.855 +8M0 MO5 MO5 MO MO 0.00 48.246 23.966 19.407 +8M0 O6 O6 O O -1 46.963 25.827 22.506 +8M0 MO6 MO6 MO MO 0.00 51.861 23.523 21.673 +8M0 O7 O7 O O -2.00 48.319 22.779 23.036 +8M0 MO7 MO7 MO MO 0.00 50.401 22.939 19.803 +8M0 O8 O8 O O -2.00 46.358 23.513 22.642 +8M0 MO8 MO8 MO MO 0.00 49.746 24.566 21.219 +8M0 O9 O9 O O -2.00 52.944 24.617 24.858 +8M0 O10 O10 O O -2.00 51.512 23.859 26.708 +8M0 O11 O11 O O -2.00 50.262 22.971 21.498 +8M0 O12 O12 O O -1 50.071 21.615 23.278 +8M0 O13 O13 O O -2.00 46.719 23.255 19.637 +8M0 O14 O14 O O -2.00 48.829 22.371 19.491 +8M0 O15 O15 O O -1 47.542 25.451 18.971 +8M0 O16 O16 O O -2.00 49.849 24.522 19.522 +8M0 O17 O17 O O -2.00 52.071 23.167 20.024 +8M0 O18 O18 O O -2.00 53.308 24.408 21.782 +8M0 O19 O19 O O -1 52.740 22.086 21.906 +8M0 O20 O20 O O -2.00 51.345 25.118 21.391 +8M0 O21 O21 O O -1 50.600 21.254 19.919 +8M0 O22 O22 O O -1 49.597 26.251 21.054 +8M0 O23 O23 O O -2.00 50.898 22.721 18.192 +8M0 O24 O24 O O -2.00 47.648 24.754 24.380 +8M0 O25 O25 O O -2.00 48.067 24.363 21.050 +8M0 O26 O26 O O -2.00 51.606 23.506 23.354 +8M0 O27 O27 O O -1 52.273 22.387 25.218 +8M0 O28 O28 O O -2.00 48.117 23.821 17.718 loop_ _chem_comp_bond.comp_id @@ -65,61 +66,190 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8M0 MO1 O1 DOUB 1.970 0.04 1.970 0.04 -8M0 O2 MO1 SING 1.970 0.04 1.970 0.04 -8M0 MO2 O7 SING 1.970 0.04 1.970 0.04 -8M0 MO2 O24 SING 1.970 0.04 1.970 0.04 -8M0 O3 MO1 SING 1.970 0.04 1.970 0.04 -8M0 O3 MO3 SING 1.970 0.04 1.970 0.04 -8M0 MO3 O27 SING 1.970 0.04 1.970 0.04 -8M0 MO3 O10 DOUB 1.970 0.04 1.970 0.04 -8M0 O4 MO3 SING 1.970 0.04 1.970 0.04 -8M0 MO4 O4 SING 1.970 0.04 1.970 0.04 -8M0 MO4 O12 SING 1.970 0.04 1.970 0.04 -8M0 O5 MO1 SING 1.970 0.04 1.970 0.04 -8M0 MO5 O15 SING 1.970 0.04 1.970 0.04 -8M0 MO5 O13 DOUB 1.970 0.04 1.970 0.04 -8M0 MO5 O14 SING 1.970 0.04 1.970 0.04 -8M0 O6 MO2 SING 1.970 0.04 1.970 0.04 -8M0 MO6 O18 DOUB 1.970 0.04 1.970 0.04 -8M0 MO6 O19 SING 1.970 0.04 1.970 0.04 -8M0 MO6 O26 SING 1.970 0.04 1.970 0.04 -8M0 O7 MO4 SING 1.970 0.04 1.970 0.04 -8M0 MO7 O16 SING 1.970 0.04 1.970 0.04 -8M0 MO7 O14 SING 1.970 0.04 1.970 0.04 -8M0 MO7 O17 SING 1.970 0.04 1.970 0.04 -8M0 MO7 O21 SING 1.970 0.04 1.970 0.04 -8M0 MO7 O11 SING 1.970 0.04 1.970 0.04 -8M0 O8 MO2 DOUB 1.970 0.04 1.970 0.04 -8M0 MO8 O5 SING 1.970 0.04 1.970 0.04 -8M0 MO8 O20 SING 1.970 0.04 1.970 0.04 -8M0 O9 MO3 DOUB 1.970 0.04 1.970 0.04 -8M0 O11 MO4 SING 1.970 0.04 1.970 0.04 -8M0 O16 MO8 SING 1.970 0.04 1.970 0.04 -8M0 O17 MO6 SING 1.970 0.04 1.970 0.04 -8M0 O20 MO6 SING 1.970 0.04 1.970 0.04 -8M0 O22 MO8 SING 1.970 0.04 1.970 0.04 -8M0 O23 MO7 DOUB 1.970 0.04 1.970 0.04 -8M0 O24 MO1 SING 1.970 0.04 1.970 0.04 -8M0 O25 MO2 SING 1.970 0.04 1.970 0.04 -8M0 O25 MO8 SING 1.970 0.04 1.970 0.04 -8M0 O26 MO3 SING 1.970 0.04 1.970 0.04 -8M0 O28 MO5 DOUB 1.970 0.04 1.970 0.04 -8M0 MO5 O25 SING 1.970 0.04 1.970 0.04 -8M0 MO4 O26 SING 1.970 0.04 1.970 0.04 -8M0 MO1 O4 SING 1.970 0.04 1.970 0.04 -8M0 MO8 O11 SING 1.970 0.04 1.970 0.04 -8M0 MO6 O11 SING 1.970 0.04 1.970 0.04 -8M0 O5 MO2 SING 1.970 0.04 1.970 0.04 -8M0 O5 MO4 SING 1.970 0.04 1.970 0.04 -8M0 MO5 O16 SING 1.970 0.04 1.970 0.04 +8M0 MO1 O1 DOUB 1.7 0.02 1.7 0.02 +8M0 O2 MO1 SING 1.7 0.02 1.7 0.02 +8M0 MO2 O7 SING 1.7 0.02 1.7 0.02 +8M0 MO2 O24 SING 1.7 0.02 1.7 0.02 +8M0 O3 MO1 SING 1.7 0.02 1.7 0.02 +8M0 O3 MO3 SING 1.7 0.02 1.7 0.02 +8M0 MO3 O27 SING 1.7 0.02 1.7 0.02 +8M0 MO3 O10 DOUB 1.7 0.02 1.7 0.02 +8M0 O4 MO3 SING 1.7 0.02 1.7 0.02 +8M0 MO4 O4 SING 1.7 0.02 1.7 0.02 +8M0 MO4 O12 SING 1.7 0.02 1.7 0.02 +8M0 O5 MO1 SING 1.7 0.02 1.7 0.02 +8M0 MO5 O15 SING 1.7 0.02 1.7 0.02 +8M0 MO5 O13 DOUB 1.7 0.02 1.7 0.02 +8M0 MO5 O14 SING 1.7 0.02 1.7 0.02 +8M0 O6 MO2 SING 1.7 0.02 1.7 0.02 +8M0 MO6 O18 DOUB 1.7 0.02 1.7 0.02 +8M0 MO6 O19 SING 1.7 0.02 1.7 0.02 +8M0 MO6 O26 SING 1.7 0.02 1.7 0.02 +8M0 O7 MO4 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O16 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O14 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O17 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O21 SING 1.7 0.02 1.7 0.02 +8M0 MO7 O11 SING 1.7 0.02 1.7 0.02 +8M0 O8 MO2 DOUB 1.7 0.02 1.7 0.02 +8M0 MO8 O5 SING 1.7 0.02 1.7 0.02 +8M0 MO8 O20 SING 1.7 0.02 1.7 0.02 +8M0 O9 MO3 DOUB 1.7 0.02 1.7 0.02 +8M0 O11 MO4 SING 1.7 0.02 1.7 0.02 +8M0 O16 MO8 SING 1.7 0.02 1.7 0.02 +8M0 O17 MO6 SING 1.7 0.02 1.7 0.02 +8M0 O20 MO6 SING 1.7 0.02 1.7 0.02 +8M0 O22 MO8 SING 1.7 0.02 1.7 0.02 +8M0 O23 MO7 DOUB 1.7 0.02 1.7 0.02 +8M0 O24 MO1 SING 1.7 0.02 1.7 0.02 +8M0 O25 MO2 SING 1.7 0.02 1.7 0.02 +8M0 O25 MO8 SING 1.7 0.02 1.7 0.02 +8M0 O26 MO3 SING 1.7 0.02 1.7 0.02 +8M0 O28 MO5 DOUB 1.7 0.02 1.7 0.02 +8M0 MO5 O25 SING 1.7 0.02 1.7 0.02 +8M0 MO4 O26 SING 1.7 0.02 1.7 0.02 +8M0 MO1 O4 SING 1.7 0.02 1.7 0.02 +8M0 MO8 O11 SING 1.7 0.02 1.7 0.02 +8M0 MO6 O11 SING 1.7 0.02 1.7 0.02 +8M0 O5 MO2 SING 1.7 0.02 1.7 0.02 +8M0 O5 MO4 SING 1.7 0.02 1.7 0.02 +8M0 MO5 O16 SING 1.7 0.02 1.7 0.02 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -8M0 acedrg 302 "dictionary generator" -8M0 acedrg_database 12 "data source" -8M0 rdkit 2019.09.1 "Chemoinformatics tool" -8M0 servalcat 0.4.92 'optimization tool' +8M0 acedrg 311 'dictionary generator' +8M0 'acedrg_database' 12 'data source' +8M0 rdkit 2019.09.1 'Chemoinformatics tool' +8M0 metalCoord 0.1.63 'metal coordination analysis' +8M0 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +8M0 O1 MO1 O2 89.15 11.0 +8M0 O1 MO1 O3 89.15 11.0 +8M0 O1 MO1 O5 159.71 8.43 +8M0 O1 MO1 O24 89.15 11.0 +8M0 O1 MO1 O4 89.15 11.0 +8M0 O2 MO1 O3 89.15 11.0 +8M0 O2 MO1 O5 89.15 11.0 +8M0 O2 MO1 O24 89.15 11.0 +8M0 O2 MO1 O4 159.71 8.43 +8M0 O3 MO1 O5 89.15 11.0 +8M0 O3 MO1 O24 159.71 8.43 +8M0 O3 MO1 O4 89.15 11.0 +8M0 O5 MO1 O24 89.15 11.0 +8M0 O5 MO1 O4 89.15 11.0 +8M0 O24 MO1 O4 89.15 11.0 +8M0 O7 MO2 O24 89.15 11.04 +8M0 O7 MO2 O6 159.64 8.44 +8M0 O7 MO2 O8 89.15 11.04 +8M0 O7 MO2 O25 89.15 11.04 +8M0 O7 MO2 O5 89.15 11.04 +8M0 O24 MO2 O6 89.15 11.04 +8M0 O24 MO2 O8 89.15 11.04 +8M0 O24 MO2 O25 159.7 8.58 +8M0 O24 MO2 O5 89.15 11.04 +8M0 O6 MO2 O8 89.15 11.04 +8M0 O6 MO2 O25 89.15 11.04 +8M0 O6 MO2 O5 89.15 11.04 +8M0 O8 MO2 O25 89.15 11.04 +8M0 O8 MO2 O5 159.7 8.58 +8M0 O25 MO2 O5 89.15 11.04 +8M0 O3 MO3 O27 159.7 8.59 +8M0 O3 MO3 O10 89.15 11.04 +8M0 O3 MO3 O4 89.15 11.04 +8M0 O3 MO3 O9 89.15 11.04 +8M0 O3 MO3 O26 89.15 11.04 +8M0 O27 MO3 O10 89.15 11.04 +8M0 O27 MO3 O4 89.15 11.04 +8M0 O27 MO3 O9 89.15 11.04 +8M0 O27 MO3 O26 89.15 11.04 +8M0 O10 MO3 O4 89.15 11.04 +8M0 O10 MO3 O9 89.15 11.04 +8M0 O10 MO3 O26 159.64 8.45 +8M0 O4 MO3 O9 159.64 8.45 +8M0 O4 MO3 O26 89.15 11.04 +8M0 O9 MO3 O26 89.15 11.04 +8M0 O4 MO4 O12 89.16 10.98 +8M0 O4 MO4 O7 89.16 10.98 +8M0 O4 MO4 O11 159.79 8.51 +8M0 O4 MO4 O26 89.16 10.98 +8M0 O4 MO4 O5 89.16 10.98 +8M0 O12 MO4 O7 89.16 10.98 +8M0 O12 MO4 O11 89.16 10.98 +8M0 O12 MO4 O26 89.16 10.98 +8M0 O12 MO4 O5 159.73 8.38 +8M0 O7 MO4 O11 89.16 10.98 +8M0 O7 MO4 O26 159.73 8.38 +8M0 O7 MO4 O5 89.16 10.98 +8M0 O11 MO4 O26 89.16 10.98 +8M0 O11 MO4 O5 89.16 10.98 +8M0 O26 MO4 O5 89.16 10.98 +8M0 O15 MO5 O13 89.15 11.01 +8M0 O15 MO5 O14 159.73 8.52 +8M0 O15 MO5 O28 89.15 11.01 +8M0 O15 MO5 O25 89.15 11.01 +8M0 O15 MO5 O16 89.15 11.01 +8M0 O13 MO5 O14 89.15 11.01 +8M0 O13 MO5 O28 89.15 11.01 +8M0 O13 MO5 O25 89.15 11.01 +8M0 O13 MO5 O16 159.79 8.67 +8M0 O14 MO5 O28 89.15 11.01 +8M0 O14 MO5 O25 89.15 11.01 +8M0 O14 MO5 O16 89.15 11.01 +8M0 O28 MO5 O25 159.79 8.67 +8M0 O28 MO5 O16 89.15 11.01 +8M0 O25 MO5 O16 89.15 11.01 +8M0 O18 MO6 O19 89.16 11.02 +8M0 O18 MO6 O26 89.16 11.02 +8M0 O18 MO6 O17 89.16 11.02 +8M0 O18 MO6 O20 89.16 11.02 +8M0 O18 MO6 O11 159.7 8.48 +8M0 O19 MO6 O26 89.16 11.02 +8M0 O19 MO6 O17 89.16 11.02 +8M0 O19 MO6 O20 159.7 8.48 +8M0 O19 MO6 O11 89.16 11.02 +8M0 O26 MO6 O17 159.7 8.48 +8M0 O26 MO6 O20 89.16 11.02 +8M0 O26 MO6 O11 89.16 11.02 +8M0 O17 MO6 O20 89.16 11.02 +8M0 O17 MO6 O11 89.16 11.02 +8M0 O20 MO6 O11 89.16 11.02 +8M0 O16 MO7 O14 89.16 10.99 +8M0 O16 MO7 O17 89.16 10.99 +8M0 O16 MO7 O21 159.74 8.44 +8M0 O16 MO7 O11 89.16 10.99 +8M0 O16 MO7 O23 89.16 10.99 +8M0 O14 MO7 O17 159.8 8.58 +8M0 O14 MO7 O21 89.16 10.99 +8M0 O14 MO7 O11 89.16 10.99 +8M0 O14 MO7 O23 89.16 10.99 +8M0 O17 MO7 O21 89.16 10.99 +8M0 O17 MO7 O11 89.16 10.99 +8M0 O17 MO7 O23 89.16 10.99 +8M0 O21 MO7 O11 89.16 10.99 +8M0 O21 MO7 O23 89.16 10.99 +8M0 O11 MO7 O23 159.8 8.58 +8M0 O5 MO8 O20 89.16 11.01 +8M0 O5 MO8 O16 159.76 8.58 +8M0 O5 MO8 O22 89.16 11.01 +8M0 O5 MO8 O25 89.16 11.01 +8M0 O5 MO8 O11 89.16 11.01 +8M0 O20 MO8 O16 89.16 11.01 +8M0 O20 MO8 O22 89.16 11.01 +8M0 O20 MO8 O25 159.76 8.58 +8M0 O20 MO8 O11 89.16 11.01 +8M0 O16 MO8 O22 89.16 11.01 +8M0 O16 MO8 O25 89.16 11.01 +8M0 O16 MO8 O11 89.16 11.01 +8M0 O22 MO8 O25 89.16 11.01 +8M0 O22 MO8 O11 159.76 8.58 +8M0 O25 MO8 O11 89.16 11.01 diff --git a/8/8P8.cif b/8/8P8.cif index 6998ce8f0c..1c25bb1ec8 100644 --- a/8/8P8.cif +++ b/8/8P8.cif @@ -13,29 +13,30 @@ data_comp_8P8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8P8 S4A S S -2.00 104.861 58.363 4.271 -8P8 FE1 FE FE 0.00 104.621 59.647 2.400 -8P8 FE3 FE FE 0.00 104.074 60.437 4.649 -8P8 S5A S S -2.00 104.760 61.198 6.652 -8P8 S2A S S -2.00 104.785 61.821 3.023 -8P8 FE4 FE FE 0.00 102.668 58.867 3.659 -8P8 C1 C C -4.00 102.045 60.343 4.655 -8P8 FE5 FE FE 0.00 100.566 60.422 5.839 -8P8 S4B S S -2.00 101.270 61.060 7.955 -8P8 S1A S S -2.00 102.598 59.365 1.383 -8P8 FE2 FE FE 0.00 102.673 61.060 2.861 -8P8 FE6 FE FE 0.00 101.181 62.161 4.420 -8P8 FE7 FE FE 0.00 102.584 61.545 6.195 -8P8 S2B S S -2.00 101.298 62.732 2.247 -8P8 S3B S S -2.00 102.224 63.705 5.681 -8P8 S1B S S -2.00 99.053 62.037 5.140 -8P8 V1 V V 0.00 100.231 63.148 7.049 +8P8 S4A S4A S S -2.00 104.861 58.363 4.271 +8P8 FE1 FE1 FE FE 0.00 104.621 59.647 2.400 +8P8 FE3 FE3 FE FE 0.00 104.074 60.437 4.649 +8P8 S5A S5A S S -2.00 104.760 61.198 6.652 +8P8 S2A S2A S S -2.00 104.785 61.821 3.023 +8P8 FE4 FE4 FE FE 0.00 102.668 58.867 3.659 +8P8 C1 C1 C C -4.00 102.045 60.343 4.655 +8P8 FE5 FE5 FE FE 0.00 100.566 60.422 5.839 +8P8 S4B S4B S S -2.00 101.270 61.060 7.955 +8P8 S1A S1A S S -2.00 102.598 59.365 1.383 +8P8 FE2 FE2 FE FE 0.00 102.673 61.060 2.861 +8P8 FE6 FE6 FE FE 0.00 101.181 62.161 4.420 +8P8 FE7 FE7 FE FE 0.00 102.584 61.545 6.195 +8P8 S2B S2B S S -2.00 101.298 62.732 2.247 +8P8 S3B S3B S S -2.00 102.224 63.705 5.681 +8P8 S1B S1B S S -2.00 99.053 62.037 5.140 +8P8 V1 V1 V V 0.00 100.231 63.148 7.049 loop_ _chem_comp_bond.comp_id @@ -80,11 +81,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -8P8 acedrg 302 'dictionary generator' +8P8 acedrg 311 'dictionary generator' 8P8 'acedrg_database' 12 'data source' 8P8 rdkit 2019.09.1 'Chemoinformatics tool' -8P8 servalcat 0.4.92 'optimization tool' -8P8 metalCoord 0.1.51 'metal coordination analysis' +8P8 metalCoord 0.1.63 'metal coordination analysis' +8P8 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -93,39 +94,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8P8 S4A FE1 S2A 109.495 7.609 -8P8 S4A FE1 S1A 109.495 7.609 -8P8 S2A FE1 S1A 109.495 7.609 -8P8 C1 FE2 S2B 109.471 5.0 -8P8 C1 FE2 S2A 109.471 5.0 -8P8 C1 FE2 S1A 109.471 5.0 -8P8 S2B FE2 S2A 109.471 5.0 -8P8 S2B FE2 S1A 109.471 5.0 -8P8 S2A FE2 S1A 109.471 5.0 -8P8 C1 FE3 S5A 109.471 5.0 -8P8 C1 FE3 S4A 109.471 5.0 -8P8 C1 FE3 S2A 109.471 5.0 -8P8 S5A FE3 S4A 109.471 5.0 -8P8 S5A FE3 S2A 109.471 5.0 -8P8 S4A FE3 S2A 109.471 5.0 -8P8 C1 FE4 S4A 109.471 5.0 -8P8 C1 FE4 S1A 109.471 5.0 -8P8 S4A FE4 S1A 109.471 5.0 -8P8 C1 FE5 S4B 109.471 5.0 -8P8 C1 FE5 S1B 109.471 5.0 -8P8 S4B FE5 S1B 109.471 5.0 -8P8 C1 FE6 S3B 109.471 5.0 -8P8 C1 FE6 S1B 109.471 5.0 -8P8 C1 FE6 S2B 109.471 5.0 -8P8 S3B FE6 S1B 109.471 5.0 -8P8 S3B FE6 S2B 109.471 5.0 -8P8 S1B FE6 S2B 109.471 5.0 -8P8 C1 FE7 S4B 109.471 5.0 -8P8 C1 FE7 S3B 109.471 5.0 -8P8 C1 FE7 S5A 109.471 5.0 -8P8 S4B FE7 S3B 109.471 5.0 -8P8 S4B FE7 S5A 109.471 5.0 -8P8 S3B FE7 S5A 109.471 5.0 -8P8 S4B V1 S3B 90.0 5.0 -8P8 S4B V1 S1B 90.0 5.0 -8P8 S3B V1 S1B 90.0 5.0 +8P8 S4A FE1 S2A 109.5 7.61 +8P8 S4A FE1 S1A 109.5 7.61 +8P8 S2A FE1 S1A 109.5 7.61 +8P8 C1 FE2 S2B 109.47 5.0 +8P8 C1 FE2 S2A 109.47 5.0 +8P8 C1 FE2 S1A 109.47 5.0 +8P8 S2B FE2 S2A 109.47 5.0 +8P8 S2B FE2 S1A 109.47 5.0 +8P8 S2A FE2 S1A 109.47 5.0 +8P8 C1 FE3 S5A 109.47 5.0 +8P8 C1 FE3 S4A 109.47 5.0 +8P8 C1 FE3 S2A 109.47 5.0 +8P8 S5A FE3 S4A 109.47 5.0 +8P8 S5A FE3 S2A 109.47 5.0 +8P8 S4A FE3 S2A 109.47 5.0 +8P8 C1 FE4 S4A 109.47 5.0 +8P8 C1 FE4 S1A 109.47 5.0 +8P8 S4A FE4 S1A 109.47 5.0 +8P8 C1 FE5 S4B 109.47 5.0 +8P8 C1 FE5 S1B 109.47 5.0 +8P8 S4B FE5 S1B 109.47 5.0 +8P8 C1 FE6 S3B 109.47 5.0 +8P8 C1 FE6 S1B 109.47 5.0 +8P8 C1 FE6 S2B 109.47 5.0 +8P8 S3B FE6 S1B 109.47 5.0 +8P8 S3B FE6 S2B 109.47 5.0 +8P8 S1B FE6 S2B 109.47 5.0 +8P8 C1 FE7 S4B 109.47 5.0 +8P8 C1 FE7 S3B 109.47 5.0 +8P8 C1 FE7 S5A 109.47 5.0 +8P8 S4B FE7 S3B 109.47 5.0 +8P8 S4B FE7 S5A 109.47 5.0 +8P8 S3B FE7 S5A 109.47 5.0 +8P8 S4B V1 S3B 90.0 5.0 +8P8 S4B V1 S1B 90.0 5.0 +8P8 S3B V1 S1B 90.0 5.0 diff --git a/8/8TH.cif b/8/8TH.cif index bbcb61643d..1f09fff915 100644 --- a/8/8TH.cif +++ b/8/8TH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 8TH 8TH . NON-POLYMER 75 40 . data_comp_8TH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,82 +20,82 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8TH IR IR IR IR 3.00 1.879 -39.215 81.810 -8TH O4 O4 O O 0 -0.751 -40.760 78.838 -8TH S2 S2 S S3 0 -0.541 -39.406 79.289 -8TH O3 O3 O O 0 0.395 -38.629 78.518 -8TH C21 C21 C CH2 0 -0.870 -40.135 81.821 -8TH C13 C13 C CR6 0 -2.091 -38.547 79.266 -8TH C18 C18 C CR16 0 -3.247 -39.189 78.856 -8TH C17 C17 C CR16 0 -4.443 -38.492 78.849 -8TH C16 C16 C CR16 0 -4.488 -37.178 79.242 -8TH C15 C15 C CR16 0 -3.338 -36.544 79.647 -8TH C14 C14 C CR16 0 -2.132 -37.223 79.662 -8TH N3 N3 N N -1 -0.022 -39.466 80.835 -8TH CL CL CL CL -1 2.615 -40.495 79.913 -8TH C1 C1 C CR5 -1 1.576 -37.448 83.010 -8TH C11 C11 C CH3 0 0.243 -37.031 83.573 -8TH C3 C3 C CR5 0 2.121 -37.064 81.741 -8TH C4 C4 C CH3 0 1.485 -36.179 80.703 -8TH C5 C5 C CR5 0 3.402 -37.678 81.605 -8TH C6 C6 C CH3 0 4.296 -37.497 80.407 -8TH C7 C7 C CR5 0 3.660 -38.444 82.787 -8TH C8 C8 C CH2 0 4.938 -39.195 83.083 -8TH C9 C9 C CR5 0 2.537 -38.293 83.660 -8TH C10 C10 C CH3 0 2.361 -38.895 85.029 -8TH N21 N21 N NRD6 0 1.206 -41.092 82.607 -8TH C22 C22 C CR6 0 -0.132 -41.181 82.609 -8TH C24 C24 C CR16 0 1.878 -42.023 83.301 -8TH C25 C25 C CR16 0 1.279 -43.035 84.022 -8TH C26 C26 C CR6 0 -0.096 -43.143 84.033 -8TH C23 C23 C CR16 0 -0.802 -42.180 83.305 -8TH C27 C27 C CR6 0 -0.792 -44.223 84.798 -8TH C30 C30 C CR16 0 -1.754 -43.919 85.764 -8TH C31 C31 C CR16 0 -2.399 -44.912 86.481 -8TH C32 C32 C CR6 0 -2.087 -46.243 86.250 -8TH S1 S1 S S3 0 -2.918 -47.495 87.186 -8TH N2 N2 N N32 0 -2.630 -48.939 86.552 -8TH O2 O2 O O 0 -4.318 -47.257 87.055 -8TH O1 O1 O O 0 -2.342 -47.492 88.490 -8TH C29 C29 C CR16 0 -1.126 -46.574 85.305 -8TH C28 C28 C CR16 0 -0.493 -45.572 84.589 -8TH C40 C40 C CH2 0 5.245 -40.481 82.273 -8TH C41 C41 C CH3 0 6.226 -41.411 82.968 -8TH H1 H1 H H 0 -1.632 -40.561 81.364 -8TH H2 H2 H H 0 -1.232 -39.464 82.444 -8TH H3 H3 H H 0 -3.224 -40.085 78.587 -8TH H4 H4 H H 0 -5.231 -38.924 78.572 -8TH H5 H5 H H 0 -5.308 -36.709 79.233 -8TH H6 H6 H H 0 -3.369 -35.644 79.916 -8TH H7 H7 H H 0 -1.353 -36.789 79.938 -8TH H8 H8 H H 0 -0.157 -37.767 84.064 -8TH H9 H9 H H 0 -0.359 -36.777 82.855 -8TH H10 H10 H H 0 0.365 -36.275 84.170 -8TH H11 H11 H H 0 2.149 -35.583 80.321 -8TH H12 H12 H H 0 0.786 -35.641 81.105 -8TH H13 H13 H H 0 1.103 -36.724 80.001 -8TH H14 H14 H H 0 5.164 -37.898 80.569 -8TH H15 H15 H H 0 4.421 -36.550 80.232 -8TH H16 H16 H H 0 3.890 -37.914 79.631 -8TH H17 H17 H H 0 4.961 -39.414 84.030 -8TH H18 H18 H H 0 5.684 -38.580 82.954 -8TH H19 H19 H H 0 2.902 -39.696 85.113 -8TH H20 H20 H H 0 1.433 -39.136 85.172 -8TH H21 H21 H H 0 2.634 -38.253 85.704 -8TH H22 H22 H H 0 2.818 -41.972 83.313 -8TH H23 H23 H H 0 1.812 -43.658 84.495 -8TH H24 H24 H H 0 -1.736 -42.209 83.289 -8TH H25 H25 H H 0 -1.976 -43.020 85.927 -8TH H26 H26 H H 0 -3.044 -44.683 87.121 -8TH H27 H27 H H 0 -2.968 -49.579 87.016 -8TH H28 H28 H H 0 -2.785 -48.978 85.707 -8TH H29 H29 H H 0 -0.909 -47.470 85.142 -8TH H30 H30 H H 0 0.155 -45.806 83.950 -8TH H31 H31 H H 0 5.614 -40.227 81.405 -8TH H32 H32 H H 0 4.414 -40.963 82.107 -8TH H33 H33 H H 0 6.363 -42.207 82.419 -8TH H34 H34 H H 0 5.868 -41.676 83.837 -8TH H35 H35 H H 0 7.079 -40.954 83.093 +8TH IR IR IR IR 3.00 1.821 -39.245 81.909 +8TH O4 O4 O O 0 -0.874 -40.786 79.163 +8TH S2 S2 S S3 0 -0.585 -39.424 79.540 +8TH O3 O3 O O 0 0.444 -38.768 78.775 +8TH C21 C21 C CH2 0 -1.044 -40.087 82.101 +8TH C13 C13 C CR6 0 -2.062 -38.465 79.350 +8TH C18 C18 C CR16 0 -3.052 -38.880 78.477 +8TH C17 C17 C CR16 0 -4.196 -38.114 78.336 +8TH C16 C16 C CR16 0 -4.348 -36.949 79.047 +8TH C15 C15 C CR16 0 -3.359 -36.538 79.907 +8TH C14 C14 C CR16 0 -2.207 -37.288 80.061 +8TH N3 N3 N N -1 -0.182 -39.420 81.124 +8TH CL CL CL CL -1 2.440 -40.688 80.087 +8TH C1 C1 C CR5 -1 1.619 -37.444 83.080 +8TH C11 C11 C CH3 0 0.323 -36.983 83.691 +8TH C3 C3 C CR5 0 2.116 -37.104 81.780 +8TH C4 C4 C CH3 0 1.424 -36.220 80.777 +8TH C5 C5 C CR5 0 3.375 -37.755 81.603 +8TH C6 C6 C CH3 0 4.226 -37.637 80.367 +8TH C7 C7 C CR5 0 3.664 -38.502 82.790 +8TH C8 C8 C CH2 0 4.932 -39.282 83.053 +8TH C9 C9 C CR5 0 2.584 -38.301 83.707 +8TH C10 C10 C CH3 0 2.445 -38.860 85.098 +8TH N21 N21 N NRD6 1 1.047 -41.022 82.811 +8TH C22 C22 C CR6 0 -0.279 -41.151 82.836 +8TH C24 C24 C CR16 0 1.753 -41.962 83.449 +8TH C25 C25 C CR16 0 1.198 -43.021 84.137 +8TH C26 C26 C CR6 0 -0.178 -43.176 84.196 +8TH C23 C23 C CR16 0 -0.910 -42.193 83.505 +8TH C27 C27 C CR6 0 -0.842 -44.334 84.936 +8TH C30 C30 C CR16 0 -2.237 -44.414 85.116 +8TH C31 C31 C CR16 0 -2.837 -45.465 85.789 +8TH C32 C32 C CR6 0 -2.062 -46.492 86.302 +8TH S1 S1 S S3 0 -2.805 -47.847 87.164 +8TH N2 N2 N N32 0 -2.140 -49.203 86.632 +8TH O2 O2 O O 0 -4.186 -47.898 86.812 +8TH O1 O1 O O 0 -2.447 -47.717 88.538 +8TH C29 C29 C CR16 0 -0.688 -46.456 86.145 +8TH C28 C28 C CR16 0 -0.095 -45.402 85.472 +8TH C40 C40 C CH2 0 5.182 -40.590 82.259 +8TH C41 C41 C CH3 0 6.241 -41.481 82.885 +8TH H1 H1 H H 0 -1.817 -40.491 81.644 +8TH H2 H2 H H 0 -1.381 -39.423 82.745 +8TH H3 H3 H H 0 -2.954 -39.673 77.989 +8TH H4 H4 H H 0 -4.874 -38.394 77.747 +8TH H5 H5 H H 0 -5.132 -36.432 78.946 +8TH H6 H6 H H 0 -3.464 -35.741 80.395 +8TH H7 H7 H H 0 -1.538 -37.007 80.652 +8TH H8 H8 H H 0 -0.087 -37.709 84.189 +8TH H9 H9 H H 0 -0.294 -36.698 82.999 +8TH H10 H10 H H 0 0.494 -36.240 84.292 +8TH H11 H11 H H 0 2.070 -35.834 80.165 +8TH H12 H12 H H 0 0.967 -35.497 81.235 +8TH H13 H13 H H 0 0.777 -36.738 80.277 +8TH H14 H14 H H 0 5.111 -38.000 80.531 +8TH H15 H15 H H 0 4.315 -36.703 80.118 +8TH H16 H16 H H 0 3.810 -38.125 79.638 +8TH H17 H17 H H 0 4.985 -39.484 84.003 +8TH H18 H18 H H 0 5.688 -38.688 82.887 +8TH H19 H19 H H 0 2.986 -39.660 85.192 +8TH H20 H20 H H 0 1.520 -39.095 85.273 +8TH H21 H21 H H 0 2.736 -38.198 85.746 +8TH H22 H22 H H 0 2.691 -41.884 83.446 +8TH H23 H23 H H 0 1.770 -43.628 84.570 +8TH H24 H24 H H 0 -1.842 -42.230 83.493 +8TH H25 H25 H H 0 -2.788 -43.733 84.784 +8TH H26 H26 H H 0 -3.768 -45.479 85.892 +8TH H27 H27 H H 0 -2.489 -49.912 86.972 +8TH H28 H28 H H 0 -2.016 -49.212 85.781 +8TH H29 H29 H H 0 -0.157 -47.148 86.489 +8TH H30 H30 H H 0 0.838 -45.411 85.381 +8TH H31 H31 H H 0 5.459 -40.362 81.351 +8TH H32 H32 H H 0 4.347 -41.090 82.193 +8TH H33 H33 H H 0 6.345 -42.289 82.347 +8TH H34 H34 H H 0 5.970 -41.728 83.790 +8TH H35 H35 H H 0 7.092 -41.005 82.920 loop_ _chem_comp_acedrg.comp_id @@ -188,14 +187,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8TH N3 IR SING n 2.1 0.03 2.1 0.03 -8TH IR CL SING n 2.4 0.02 2.4 0.02 -8TH IR C1 SING n 2.16 0.01 2.16 0.01 -8TH IR C3 SING n 2.17 0.02 2.17 0.02 -8TH IR C5 SING n 2.17 0.02 2.17 0.02 -8TH IR C7 SING n 2.17 0.02 2.17 0.02 -8TH IR C9 SING n 2.17 0.02 2.17 0.02 -8TH IR N21 SING n 2.11 0.03 2.11 0.03 +8TH N3 IR SINGLE n 2.1 0.03 2.1 0.03 +8TH IR CL SINGLE n 2.4 0.02 2.4 0.02 +8TH IR C1 SINGLE n 2.16 0.01 2.16 0.01 +8TH IR C3 SINGLE n 2.17 0.02 2.17 0.02 +8TH IR C5 SINGLE n 2.17 0.02 2.17 0.02 +8TH IR C7 SINGLE n 2.17 0.02 2.17 0.02 +8TH IR C9 SINGLE n 2.17 0.02 2.17 0.02 +8TH IR N21 SINGLE n 2.11 0.03 2.11 0.03 8TH O4 S2 DOUBLE n 1.441 0.0100 1.441 0.0100 8TH S2 O3 DOUBLE n 1.441 0.0100 1.441 0.0100 8TH S2 C13 SINGLE n 1.767 0.0100 1.767 0.0100 @@ -280,165 +279,169 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8TH O4 S2 O3 117.836 2.55 -8TH O4 S2 C13 107.730 1.50 -8TH O4 S2 N3 107.188 2.41 -8TH O3 S2 C13 107.730 1.50 -8TH O3 S2 N3 107.188 2.41 -8TH C13 S2 N3 107.522 1.50 -8TH N3 C21 C22 110.987 3.00 -8TH N3 C21 H1 109.058 1.50 -8TH N3 C21 H2 109.058 1.50 -8TH C22 C21 H1 108.881 2.00 -8TH C22 C21 H2 108.881 2.00 -8TH H1 C21 H2 107.909 1.50 -8TH S2 C13 C18 119.678 1.50 -8TH S2 C13 C14 119.678 1.50 -8TH C18 C13 C14 120.644 1.50 -8TH C13 C18 C17 119.143 1.50 -8TH C13 C18 H3 120.428 1.50 -8TH C17 C18 H3 120.428 1.50 -8TH C18 C17 C16 120.495 1.50 -8TH C18 C17 H4 119.651 1.50 -8TH C16 C17 H4 119.854 1.50 -8TH C17 C16 C15 120.080 1.50 -8TH C17 C16 H5 119.960 1.50 -8TH C15 C16 H5 119.960 1.50 -8TH C16 C15 C14 120.495 1.50 -8TH C16 C15 H6 119.854 1.50 -8TH C14 C15 H6 119.651 1.50 -8TH C13 C14 C15 119.143 1.50 -8TH C13 C14 H7 120.428 1.50 -8TH C15 C14 H7 120.428 1.50 -8TH S2 N3 C21 118.697 2.86 -8TH C11 C1 C3 126.000 3.00 -8TH C11 C1 C9 126.000 3.00 -8TH C3 C1 C9 108.000 1.50 -8TH C1 C11 H8 109.590 1.50 -8TH C1 C11 H9 109.590 1.50 -8TH C1 C11 H10 109.590 1.50 -8TH H8 C11 H9 109.322 1.87 -8TH H8 C11 H10 109.322 1.87 -8TH H9 C11 H10 109.322 1.87 -8TH C1 C3 C4 126.000 3.00 -8TH C1 C3 C5 108.000 1.50 -8TH C4 C3 C5 126.000 3.00 -8TH C3 C4 H11 109.590 1.50 -8TH C3 C4 H12 109.590 1.50 -8TH C3 C4 H13 109.590 1.50 -8TH H11 C4 H12 109.322 1.87 -8TH H11 C4 H13 109.322 1.87 -8TH H12 C4 H13 109.322 1.87 -8TH C3 C5 C6 126.000 3.00 -8TH C3 C5 C7 108.000 1.50 -8TH C6 C5 C7 126.000 3.00 -8TH C5 C6 H14 109.590 1.50 -8TH C5 C6 H15 109.590 1.50 -8TH C5 C6 H16 109.590 1.50 -8TH H14 C6 H15 109.322 1.87 -8TH H14 C6 H16 109.322 1.87 -8TH H15 C6 H16 109.322 1.87 -8TH C5 C7 C8 126.000 3.00 -8TH C5 C7 C9 108.000 1.50 -8TH C8 C7 C9 126.000 3.00 -8TH C7 C8 C40 113.729 2.50 -8TH C7 C8 H17 109.035 1.50 -8TH C7 C8 H18 109.035 1.50 -8TH C40 C8 H17 108.868 1.50 -8TH C40 C8 H18 108.868 1.50 -8TH H17 C8 H18 107.419 2.31 -8TH C1 C9 C7 108.000 1.50 -8TH C1 C9 C10 126.000 3.00 -8TH C7 C9 C10 126.000 3.00 -8TH C9 C10 H19 109.590 1.50 -8TH C9 C10 H20 109.590 1.50 -8TH C9 C10 H21 109.590 1.50 -8TH H19 C10 H20 109.322 1.87 -8TH H19 C10 H21 109.322 1.87 -8TH H20 C10 H21 109.322 1.87 -8TH C22 N21 C24 118.158 1.50 -8TH C21 C22 N21 116.446 1.56 -8TH C21 C22 C23 122.019 1.50 -8TH N21 C22 C23 121.535 1.50 -8TH N21 C24 C25 124.538 1.50 -8TH N21 C24 H22 117.512 1.50 -8TH C25 C24 H22 117.950 1.65 -8TH C24 C25 C26 119.748 1.50 -8TH C24 C25 H23 119.992 1.50 -8TH C26 C25 H23 120.261 1.50 -8TH C25 C26 C23 116.697 1.50 -8TH C25 C26 C27 121.912 1.50 -8TH C23 C26 C27 121.391 1.50 -8TH C22 C23 C26 119.324 2.52 -8TH C22 C23 H24 120.459 1.50 -8TH C26 C23 H24 120.217 1.50 -8TH C26 C27 C30 121.130 1.50 -8TH C26 C27 C28 121.130 1.50 -8TH C30 C27 C28 117.739 1.50 -8TH C27 C30 C31 121.293 1.50 -8TH C27 C30 H25 119.431 1.50 -8TH C31 C30 H25 119.276 1.50 -8TH C30 C31 C32 119.659 1.50 -8TH C30 C31 H26 120.092 1.50 -8TH C32 C31 H26 120.242 1.50 -8TH C31 C32 S1 119.814 1.50 -8TH C31 C32 C29 120.373 1.50 -8TH S1 C32 C29 119.814 1.50 -8TH C32 S1 N2 108.409 1.50 -8TH C32 S1 O2 107.403 1.50 -8TH C32 S1 O1 107.403 1.50 -8TH N2 S1 O2 107.150 1.50 -8TH N2 S1 O1 107.150 1.50 -8TH O2 S1 O1 119.006 1.50 -8TH S1 N2 H27 113.417 3.00 -8TH S1 N2 H28 113.417 3.00 -8TH H27 N2 H28 116.246 3.00 -8TH C32 C29 C28 119.659 1.50 -8TH C32 C29 H29 120.242 1.50 -8TH C28 C29 H29 120.092 1.50 -8TH C27 C28 C29 121.293 1.50 -8TH C27 C28 H30 119.431 1.50 -8TH C29 C28 H30 119.276 1.50 -8TH C8 C40 C41 112.178 1.50 -8TH C8 C40 H31 109.181 1.50 -8TH C8 C40 H32 109.181 1.50 -8TH C41 C40 H31 109.057 1.50 -8TH C41 C40 H32 109.057 1.50 -8TH H31 C40 H32 107.696 1.50 -8TH C40 C41 H33 109.477 1.50 -8TH C40 C41 H34 109.477 1.50 -8TH C40 C41 H35 109.477 1.50 -8TH H33 C41 H34 109.381 1.50 -8TH H33 C41 H35 109.381 1.50 -8TH H34 C41 H35 109.381 1.50 -8TH CL IR N3 86.018 2.718 -8TH CL IR C1 153.813 6.486 -8TH CL IR C3 123.15 12.943 -8TH CL IR C5 96.452 4.925 -8TH CL IR C7 101.704 8.771 -8TH CL IR C9 134.664 13.73 -8TH CL IR N21 86.177 2.568 -8TH N3 IR C1 106.862 8.015 -8TH N3 IR C3 102.089 5.659 -8TH N3 IR C5 127.739 13.357 -8TH N3 IR C7 158.591 7.2 -8TH N3 IR C9 138.989 13.725 -8TH N3 IR N21 77.797 4.415 -8TH C1 IR C3 38.933 0.577 -8TH C1 IR C5 64.944 0.785 -8TH C1 IR C7 65.061 0.699 -8TH C1 IR C9 38.876 0.552 -8TH C1 IR N21 114.476 10.7 -8TH C3 IR C5 38.453 0.635 -8TH C3 IR C7 64.782 0.682 -8TH C3 IR C9 64.845 0.758 -8TH C3 IR N21 150.001 12.725 -8TH C5 IR C7 38.756 0.597 -8TH C5 IR C9 64.697 0.654 -8TH C5 IR N21 153.031 11.542 -8TH C7 IR C9 38.578 0.723 -8TH C7 IR N21 117.646 11.258 -8TH C9 IR N21 99.957 3.748 +8TH IR N3 S2 109.47 5.0 +8TH IR N3 C21 109.47 5.0 +8TH IR N21 C22 120.9210 5.0 +8TH IR N21 C24 120.9210 5.0 +8TH O4 S2 O3 117.836 2.55 +8TH O4 S2 C13 107.730 1.50 +8TH O4 S2 N3 107.188 2.41 +8TH O3 S2 C13 107.730 1.50 +8TH O3 S2 N3 107.188 2.41 +8TH C13 S2 N3 107.522 1.50 +8TH N3 C21 C22 110.987 3.00 +8TH N3 C21 H1 109.058 1.50 +8TH N3 C21 H2 109.058 1.50 +8TH C22 C21 H1 108.881 2.00 +8TH C22 C21 H2 108.881 2.00 +8TH H1 C21 H2 107.909 1.50 +8TH S2 C13 C18 119.678 1.50 +8TH S2 C13 C14 119.678 1.50 +8TH C18 C13 C14 120.644 1.50 +8TH C13 C18 C17 119.143 1.50 +8TH C13 C18 H3 120.428 1.50 +8TH C17 C18 H3 120.428 1.50 +8TH C18 C17 C16 120.495 1.50 +8TH C18 C17 H4 119.651 1.50 +8TH C16 C17 H4 119.854 1.50 +8TH C17 C16 C15 120.080 1.50 +8TH C17 C16 H5 119.960 1.50 +8TH C15 C16 H5 119.960 1.50 +8TH C16 C15 C14 120.495 1.50 +8TH C16 C15 H6 119.854 1.50 +8TH C14 C15 H6 119.651 1.50 +8TH C13 C14 C15 119.143 1.50 +8TH C13 C14 H7 120.428 1.50 +8TH C15 C14 H7 120.428 1.50 +8TH S2 N3 C21 118.697 2.86 +8TH C11 C1 C3 126.000 3.00 +8TH C11 C1 C9 126.000 3.00 +8TH C3 C1 C9 108.000 1.50 +8TH C1 C11 H8 109.590 1.50 +8TH C1 C11 H9 109.590 1.50 +8TH C1 C11 H10 109.590 1.50 +8TH H8 C11 H9 109.322 1.87 +8TH H8 C11 H10 109.322 1.87 +8TH H9 C11 H10 109.322 1.87 +8TH C1 C3 C4 126.000 3.00 +8TH C1 C3 C5 108.000 1.50 +8TH C4 C3 C5 126.000 3.00 +8TH C3 C4 H11 109.590 1.50 +8TH C3 C4 H12 109.590 1.50 +8TH C3 C4 H13 109.590 1.50 +8TH H11 C4 H12 109.322 1.87 +8TH H11 C4 H13 109.322 1.87 +8TH H12 C4 H13 109.322 1.87 +8TH C3 C5 C6 126.000 3.00 +8TH C3 C5 C7 108.000 1.50 +8TH C6 C5 C7 126.000 3.00 +8TH C5 C6 H14 109.590 1.50 +8TH C5 C6 H15 109.590 1.50 +8TH C5 C6 H16 109.590 1.50 +8TH H14 C6 H15 109.322 1.87 +8TH H14 C6 H16 109.322 1.87 +8TH H15 C6 H16 109.322 1.87 +8TH C5 C7 C8 126.000 3.00 +8TH C5 C7 C9 108.000 1.50 +8TH C8 C7 C9 126.000 3.00 +8TH C7 C8 C40 113.729 2.50 +8TH C7 C8 H17 109.035 1.50 +8TH C7 C8 H18 109.035 1.50 +8TH C40 C8 H17 108.868 1.50 +8TH C40 C8 H18 108.868 1.50 +8TH H17 C8 H18 107.419 2.31 +8TH C1 C9 C7 108.000 1.50 +8TH C1 C9 C10 126.000 3.00 +8TH C7 C9 C10 126.000 3.00 +8TH C9 C10 H19 109.590 1.50 +8TH C9 C10 H20 109.590 1.50 +8TH C9 C10 H21 109.590 1.50 +8TH H19 C10 H20 109.322 1.87 +8TH H19 C10 H21 109.322 1.87 +8TH H20 C10 H21 109.322 1.87 +8TH C22 N21 C24 118.158 1.50 +8TH C21 C22 N21 116.446 1.56 +8TH C21 C22 C23 122.019 1.50 +8TH N21 C22 C23 121.535 1.50 +8TH N21 C24 C25 124.538 1.50 +8TH N21 C24 H22 117.512 1.50 +8TH C25 C24 H22 117.950 1.65 +8TH C24 C25 C26 119.748 1.50 +8TH C24 C25 H23 119.992 1.50 +8TH C26 C25 H23 120.261 1.50 +8TH C25 C26 C23 116.697 1.50 +8TH C25 C26 C27 121.912 1.50 +8TH C23 C26 C27 121.391 1.50 +8TH C22 C23 C26 119.324 2.52 +8TH C22 C23 H24 120.459 1.50 +8TH C26 C23 H24 120.217 1.50 +8TH C26 C27 C30 121.130 1.50 +8TH C26 C27 C28 121.130 1.50 +8TH C30 C27 C28 117.739 1.50 +8TH C27 C30 C31 121.293 1.50 +8TH C27 C30 H25 119.431 1.50 +8TH C31 C30 H25 119.276 1.50 +8TH C30 C31 C32 119.659 1.50 +8TH C30 C31 H26 120.092 1.50 +8TH C32 C31 H26 120.242 1.50 +8TH C31 C32 S1 119.814 1.50 +8TH C31 C32 C29 120.373 1.50 +8TH S1 C32 C29 119.814 1.50 +8TH C32 S1 N2 108.409 1.50 +8TH C32 S1 O2 107.403 1.50 +8TH C32 S1 O1 107.403 1.50 +8TH N2 S1 O2 107.150 1.50 +8TH N2 S1 O1 107.150 1.50 +8TH O2 S1 O1 119.006 1.50 +8TH S1 N2 H27 113.417 3.00 +8TH S1 N2 H28 113.417 3.00 +8TH H27 N2 H28 116.246 3.00 +8TH C32 C29 C28 119.659 1.50 +8TH C32 C29 H29 120.242 1.50 +8TH C28 C29 H29 120.092 1.50 +8TH C27 C28 C29 121.293 1.50 +8TH C27 C28 H30 119.431 1.50 +8TH C29 C28 H30 119.276 1.50 +8TH C8 C40 C41 112.178 1.50 +8TH C8 C40 H31 109.181 1.50 +8TH C8 C40 H32 109.181 1.50 +8TH C41 C40 H31 109.057 1.50 +8TH C41 C40 H32 109.057 1.50 +8TH H31 C40 H32 107.696 1.50 +8TH C40 C41 H33 109.477 1.50 +8TH C40 C41 H34 109.477 1.50 +8TH C40 C41 H35 109.477 1.50 +8TH H33 C41 H34 109.381 1.50 +8TH H33 C41 H35 109.381 1.50 +8TH H34 C41 H35 109.381 1.50 +8TH CL IR N3 86.02 2.72 +8TH CL IR C1 153.81 6.49 +8TH CL IR C3 123.15 12.94 +8TH CL IR C5 96.45 4.93 +8TH CL IR C7 101.7 8.77 +8TH CL IR C9 134.66 13.73 +8TH CL IR N21 86.18 2.57 +8TH N3 IR C1 106.86 8.01 +8TH N3 IR C3 102.09 5.66 +8TH N3 IR C5 127.74 13.36 +8TH N3 IR C7 158.59 7.2 +8TH N3 IR C9 138.99 13.72 +8TH N3 IR N21 77.8 4.41 +8TH C1 IR C3 38.93 0.58 +8TH C1 IR C5 64.94 0.79 +8TH C1 IR C7 65.06 0.7 +8TH C1 IR C9 38.88 0.55 +8TH C1 IR N21 114.48 10.7 +8TH C3 IR C5 38.45 0.63 +8TH C3 IR C7 64.78 0.68 +8TH C3 IR C9 64.85 0.76 +8TH C3 IR N21 150.0 12.73 +8TH C5 IR C7 38.76 0.6 +8TH C5 IR C9 64.7 0.65 +8TH C5 IR N21 153.03 11.54 +8TH C7 IR C9 38.58 0.72 +8TH C7 IR N21 117.65 11.26 +8TH C9 IR N21 99.96 3.75 loop_ _chem_comp_tor.comp_id @@ -450,65 +453,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8TH sp2_sp3_19 C3 C1 C11 H8 150.000 20.0 6 -8TH const_21 C9 C1 C3 C5 0.000 0.0 1 -8TH const_24 C11 C1 C3 C4 0.000 0.0 1 -8TH const_79 C3 C1 C9 C7 0.000 0.0 1 -8TH const_82 C11 C1 C9 C10 0.000 0.0 1 -8TH sp2_sp3_25 C1 C3 C4 H11 150.000 20.0 6 -8TH const_25 C1 C3 C5 C7 0.000 0.0 1 -8TH const_28 C4 C3 C5 C6 0.000 0.0 1 -8TH sp2_sp3_31 C3 C5 C6 H14 150.000 20.0 6 -8TH const_29 C3 C5 C7 C9 0.000 0.0 1 -8TH const_32 C6 C5 C7 C8 0.000 0.0 1 -8TH sp2_sp3_38 C5 C7 C8 C40 -90.000 20.0 6 -8TH const_33 C5 C7 C9 C1 0.000 0.0 1 -8TH const_36 C8 C7 C9 C10 0.000 0.0 1 -8TH sp3_sp3_1 C41 C40 C8 C7 180.000 10.0 3 -8TH sp2_sp3_8 C21 N3 S2 O4 120.000 20.0 6 -8TH sp2_sp3_1 C18 C13 S2 O4 150.000 20.0 6 -8TH sp2_sp3_43 C1 C9 C10 H19 150.000 20.0 6 -8TH const_37 C23 C22 N21 C24 0.000 0.0 1 -8TH const_83 C25 C24 N21 C22 0.000 0.0 1 -8TH const_39 N21 C22 C23 C26 0.000 0.0 1 -8TH const_42 C21 C22 C23 H24 0.000 0.0 1 -8TH const_51 N21 C24 C25 C26 0.000 0.0 1 -8TH const_54 H22 C24 C25 H23 0.000 0.0 1 -8TH const_47 C24 C25 C26 C23 0.000 0.0 1 -8TH const_50 H23 C25 C26 C27 0.000 0.0 1 -8TH const_43 C22 C23 C26 C25 0.000 0.0 1 -8TH const_46 H24 C23 C26 C27 0.000 0.0 1 -8TH sp2_sp2_85 C25 C26 C27 C30 180.000 5.0 2 -8TH sp2_sp2_88 C23 C26 C27 C28 180.000 5.0 2 -8TH const_55 C28 C27 C30 C31 0.000 0.0 1 -8TH const_58 C26 C27 C30 H25 0.000 0.0 1 -8TH const_89 C30 C27 C28 C29 0.000 0.0 1 -8TH const_92 C26 C27 C28 H30 0.000 0.0 1 -8TH const_59 C27 C30 C31 C32 0.000 0.0 1 -8TH const_62 H25 C30 C31 H26 0.000 0.0 1 -8TH const_63 C30 C31 C32 C29 0.000 0.0 1 -8TH const_66 H26 C31 C32 S1 0.000 0.0 1 -8TH sp2_sp3_51 C31 C32 S1 N2 30.000 20.0 6 -8TH const_67 C28 C29 C32 C31 0.000 0.0 1 -8TH const_70 H29 C29 C32 S1 0.000 0.0 1 -8TH sp3_sp3_11 H27 N2 S1 O2 -60.000 10.0 3 -8TH const_71 C27 C28 C29 C32 0.000 0.0 1 -8TH const_74 H30 C28 C29 H29 0.000 0.0 1 -8TH sp3_sp3_16 C8 C40 C41 H33 180.000 10.0 3 -8TH sp2_sp3_11 S2 N3 C21 C22 120.000 20.0 6 -8TH sp2_sp3_14 N21 C22 C21 N3 -90.000 20.0 6 -8TH const_sp2_sp2_1 C14 C13 C18 C17 0.000 0.0 1 -8TH const_sp2_sp2_4 S2 C13 C18 H3 0.000 0.0 1 -8TH const_75 C18 C13 C14 C15 0.000 0.0 1 -8TH const_78 S2 C13 C14 H7 0.000 0.0 1 -8TH const_sp2_sp2_5 C16 C17 C18 C13 0.000 0.0 1 -8TH const_sp2_sp2_8 H4 C17 C18 H3 0.000 0.0 1 -8TH const_sp2_sp2_9 C15 C16 C17 C18 0.000 0.0 1 -8TH const_12 H5 C16 C17 H4 0.000 0.0 1 -8TH const_13 C14 C15 C16 C17 0.000 0.0 1 -8TH const_16 H6 C15 C16 H5 0.000 0.0 1 -8TH const_17 C13 C14 C15 C16 0.000 0.0 1 -8TH const_20 H7 C14 C15 H6 0.000 0.0 1 +8TH sp2_sp3_1 C3 C1 C11 H8 150.000 20.0 6 +8TH const_0 C11 C1 C3 C4 0.000 0.0 1 +8TH const_1 C11 C1 C9 C10 0.000 0.0 1 +8TH sp2_sp3_2 C1 C3 C4 H11 150.000 20.0 6 +8TH const_2 C4 C3 C5 C6 0.000 0.0 1 +8TH sp2_sp3_3 C3 C5 C6 H14 150.000 20.0 6 +8TH const_3 C6 C5 C7 C8 0.000 0.0 1 +8TH sp2_sp3_4 C5 C7 C8 C40 -90.000 20.0 6 +8TH const_4 C8 C7 C9 C10 0.000 0.0 1 +8TH sp3_sp3_1 C41 C40 C8 C7 180.000 10.0 3 +8TH sp2_sp3_5 C21 N3 S2 O4 120.000 20.0 6 +8TH sp2_sp3_6 C18 C13 S2 O4 150.000 20.0 6 +8TH sp2_sp3_7 C1 C9 C10 H19 150.000 20.0 6 +8TH const_5 C21 C22 N21 C24 180.000 0.0 1 +8TH const_6 C25 C24 N21 C22 0.000 0.0 1 +8TH const_7 C21 C22 C23 C26 180.000 0.0 1 +8TH const_8 N21 C24 C25 C26 0.000 0.0 1 +8TH const_9 C24 C25 C26 C23 0.000 0.0 1 +8TH const_10 C22 C23 C26 C25 0.000 0.0 1 +8TH sp2_sp2_1 C25 C26 C27 C30 180.000 5.0 2 +8TH const_11 C26 C27 C30 C31 180.000 0.0 1 +8TH const_12 C26 C27 C28 C29 180.000 0.0 1 +8TH const_13 C27 C30 C31 C32 0.000 0.0 1 +8TH const_14 C30 C31 C32 S1 180.000 0.0 1 +8TH sp2_sp3_8 C31 C32 S1 N2 30.000 20.0 6 +8TH const_15 C28 C29 C32 S1 180.000 0.0 1 +8TH sp3_sp3_2 H27 N2 S1 O2 -60.000 10.0 3 +8TH const_16 C27 C28 C29 C32 0.000 0.0 1 +8TH sp3_sp3_3 C8 C40 C41 H33 180.000 10.0 3 +8TH sp2_sp3_9 S2 N3 C21 C22 120.000 20.0 6 +8TH sp2_sp3_10 N21 C22 C21 N3 -90.000 20.0 6 +8TH const_17 S2 C13 C18 C17 180.000 0.0 1 +8TH const_18 S2 C13 C14 C15 180.000 0.0 1 +8TH const_19 C16 C17 C18 C13 0.000 0.0 1 +8TH const_20 C15 C16 C17 C18 0.000 0.0 1 +8TH const_21 C14 C15 C16 C17 0.000 0.0 1 +8TH const_22 C13 C14 C15 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -526,6 +507,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +8TH plan-5 IR 0.060 +8TH plan-5 N21 0.060 +8TH plan-5 C22 0.060 +8TH plan-5 C24 0.060 8TH plan-1 C1 0.020 8TH plan-1 C10 0.020 8TH plan-1 C11 0.020 @@ -606,14 +591,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -8TH acedrg 290 "dictionary generator" -8TH acedrg_database 12 "data source" -8TH rdkit 2019.09.1 "Chemoinformatics tool" -8TH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8TH servalcat 0.4.62 'optimization tool' +8TH acedrg 311 'dictionary generator' +8TH 'acedrg_database' 12 'data source' +8TH rdkit 2019.09.1 'Chemoinformatics tool' +8TH servalcat 0.4.93 'optimization tool' +8TH metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/8WV.cif b/8/8WV.cif index f17bb8d757..fd8839cb97 100644 --- a/8/8WV.cif +++ b/8/8WV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 8WV 8WV dichloro[(1,2,3,4,5,6-eta)-3-methyl-6-(propan-2-yl)benzene-1,2,4,5-tetrayl]osmium NON-POLYMER 22 12 . data_comp_8WV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8WV OS02 OS02 OS OS 6.00 8.182 -10.298 -4.774 -8WV C10 C10 C CH3 0 11.728 -8.849 -2.158 -8WV C11 C11 C CR6 -1 9.974 -9.032 -4.789 -8WV C01 C01 C CH3 0 6.816 -7.654 -6.346 -8WV CL03 CL03 CL CL -1 9.414 -11.876 -6.115 -8WV C04 C04 C CR6 -1 9.077 -8.525 -5.723 -8WV C05 C05 C CR6 -1 8.282 -8.896 -3.088 -8WV C06 C06 C CR6 -1 7.385 -8.389 -4.021 -8WV C07 C07 C CR6 0 7.779 -8.204 -5.343 -8WV C08 C08 C CR6 0 9.587 -9.227 -3.455 -8WV C09 C09 C CH1 0 10.529 -9.780 -2.391 -8WV C12 C12 C CH3 0 10.981 -11.210 -2.722 -8WV CL13 CL13 CL CL -1 6.161 -10.922 -5.930 -8WV H1 H1 H H 0 12.281 -8.816 -2.958 -8WV H2 H2 H H 0 12.258 -9.176 -1.411 -8WV H3 H3 H H 0 11.406 -7.954 -1.954 -8WV H5 H5 H H 0 5.910 -7.915 -6.106 -8WV H6 H6 H H 0 7.028 -8.003 -7.228 -8WV H7 H7 H H 0 6.879 -6.684 -6.359 -8WV H11 H11 H H 0 10.037 -9.830 -1.530 -8WV H12 H12 H H 0 10.199 -11.769 -2.865 -8WV H13 H13 H H 0 11.502 -11.569 -1.984 -8WV H14 H14 H H 0 11.524 -11.205 -3.529 +8WV OS02 OS02 OS OS 6.00 8.156 -10.215 -4.669 +8WV C10 C10 C CH3 0 12.009 -8.745 -2.545 +8WV C11 C11 C CR6 -1 9.936 -8.958 -4.930 +8WV C01 C01 C CH3 0 6.611 -7.588 -6.097 +8WV CL03 CL03 CL CL -1 9.204 -11.819 -6.130 +8WV C04 C04 C CR6 -1 8.930 -8.461 -5.751 +8WV C05 C05 C CR6 -1 8.473 -8.789 -3.031 +8WV C06 C06 C CR6 -1 7.467 -8.291 -3.852 +8WV C07 C07 C CR6 0 7.691 -8.128 -5.215 +8WV C08 C08 C CR6 0 9.720 -9.131 -3.555 +8WV C09 C09 C CH1 0 10.788 -9.673 -2.611 +8WV C12 C12 C CH3 0 11.189 -11.110 -2.973 +8WV CL13 CL13 CL CL -1 6.004 -10.847 -5.551 +8WV H1 H1 H H 0 12.455 -8.727 -3.410 +8WV H2 H2 H H 0 12.630 -9.064 -1.868 +8WV H3 H3 H H 0 11.720 -7.846 -2.316 +8WV H5 H5 H H 0 5.742 -7.839 -5.740 +8WV H6 H6 H H 0 6.708 -7.953 -6.993 +8WV H7 H7 H H 0 6.676 -6.619 -6.135 +8WV H11 H11 H H 0 10.409 -9.707 -1.693 +8WV H12 H12 H H 0 10.394 -11.668 -3.005 +8WV H13 H13 H H 0 11.799 -11.461 -2.302 +8WV H14 H14 H H 0 11.623 -11.121 -3.843 loop_ _chem_comp_acedrg.comp_id @@ -82,14 +81,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8WV C11 OS02 SING n 2.2 0.04 2.2 0.04 -8WV OS02 CL03 SING n 2.41 0.02 2.41 0.02 -8WV OS02 C04 SING n 2.2 0.04 2.2 0.04 -8WV OS02 C05 SING n 2.2 0.04 2.2 0.04 -8WV OS02 C06 SING n 2.2 0.04 2.2 0.04 -8WV OS02 C07 SING n 2.2 0.04 2.2 0.04 -8WV OS02 C08 SING n 2.2 0.04 2.2 0.04 -8WV OS02 CL13 SING n 2.41 0.02 2.41 0.02 +8WV C11 OS02 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 CL03 SINGLE n 2.41 0.02 2.41 0.02 +8WV OS02 C04 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 C05 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 C06 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 C07 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 C08 SINGLE n 2.2 0.04 2.2 0.04 +8WV OS02 CL13 SINGLE n 2.41 0.02 2.41 0.02 8WV C10 C09 SINGLE n 1.526 0.0144 1.526 0.0144 8WV C11 C04 DOUBLE y 1.391 0.0200 1.391 0.0200 8WV C11 C08 SINGLE y 1.391 0.0200 1.391 0.0200 @@ -152,34 +151,34 @@ _chem_comp_angle.value_angle_esd 8WV H12 C12 H13 109.394 1.50 8WV H12 C12 H14 109.394 1.50 8WV H13 C12 H14 109.394 1.50 -8WV C11 OS02 C04 37.238 5.0 -8WV C11 OS02 C07 66.66 5.0 -8WV C11 OS02 CL03 87.377 5.0 -8WV C11 OS02 CL13 145.457 5.0 -8WV C11 OS02 C05 66.617 5.0 -8WV C11 OS02 C06 78.609 5.0 -8WV C11 OS02 C08 36.665 5.0 -8WV C04 OS02 C07 36.682 5.0 -8WV C04 OS02 CL03 94.511 5.0 -8WV C04 OS02 CL13 108.969 5.0 -8WV C04 OS02 C05 78.663 5.0 +8WV CL03 OS02 C04 94.51 5.0 +8WV CL03 OS02 C07 124.72 5.0 +8WV CL03 OS02 CL13 89.63 5.0 +8WV CL03 OS02 C11 87.38 5.0 +8WV CL03 OS02 C05 145.43 5.0 +8WV CL03 OS02 C06 160.85 5.0 +8WV CL03 OS02 C08 109.01 5.0 +8WV C04 OS02 C07 36.68 5.0 +8WV C04 OS02 CL13 108.97 5.0 +8WV C04 OS02 C11 37.24 5.0 +8WV C04 OS02 C05 78.66 5.0 8WV C04 OS02 C06 66.46 5.0 -8WV C04 OS02 C08 66.504 5.0 -8WV C07 OS02 CL03 124.721 5.0 -8WV C07 OS02 CL13 87.358 5.0 -8WV C07 OS02 C05 66.668 5.0 -8WV C07 OS02 C06 37.178 5.0 +8WV C04 OS02 C08 66.5 5.0 +8WV C07 OS02 CL13 87.36 5.0 +8WV C07 OS02 C11 66.66 5.0 +8WV C07 OS02 C05 66.67 5.0 +8WV C07 OS02 C06 37.18 5.0 8WV C07 OS02 C08 78.64 5.0 -8WV CL03 OS02 CL13 89.626 5.0 -8WV CL03 OS02 C05 145.428 5.0 -8WV CL03 OS02 C06 160.854 5.0 -8WV CL03 OS02 C08 109.011 5.0 -8WV CL13 OS02 C05 124.762 5.0 -8WV CL13 OS02 C06 94.542 5.0 -8WV CL13 OS02 C08 160.888 5.0 -8WV C05 OS02 C06 36.712 5.0 -8WV C05 OS02 C08 37.172 5.0 -8WV C06 OS02 C08 66.463 5.0 +8WV CL13 OS02 C11 145.46 5.0 +8WV CL13 OS02 C05 124.76 5.0 +8WV CL13 OS02 C06 94.54 5.0 +8WV CL13 OS02 C08 160.89 5.0 +8WV C11 OS02 C05 66.62 5.0 +8WV C11 OS02 C06 78.61 5.0 +8WV C11 OS02 C08 36.66 5.0 +8WV C05 OS02 C06 36.71 5.0 +8WV C05 OS02 C08 37.17 5.0 +8WV C06 OS02 C08 66.46 5.0 loop_ _chem_comp_tor.comp_id @@ -191,16 +190,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8WV sp3_sp3_4 C12 C09 C10 H1 60.000 10.0 3 -8WV const_sp2_sp2_1 C07 C04 C11 C08 0.000 0.0 1 -8WV const_sp2_sp2_9 C05 C08 C11 C04 0.000 0.0 1 -8WV sp2_sp3_1 C04 C07 C01 H5 150.000 20.0 6 -8WV const_sp2_sp2_2 C11 C04 C07 C06 0.000 0.0 1 -8WV const_sp2_sp2_6 C08 C05 C06 C07 0.000 0.0 1 -8WV const_sp2_sp2_7 C06 C05 C08 C11 0.000 0.0 1 -8WV const_sp2_sp2_4 C05 C06 C07 C04 0.000 0.0 1 -8WV sp2_sp3_8 C11 C08 C09 C10 -90.000 20.0 6 -8WV sp3_sp3_10 C10 C09 C12 H12 180.000 10.0 3 +8WV sp3_sp3_1 C12 C09 C10 H1 60.000 10.0 3 +8WV const_0 C07 C04 C11 C08 0.000 0.0 1 +8WV const_1 C09 C08 C11 C04 180.000 0.0 1 +8WV sp2_sp3_1 C04 C07 C01 H5 150.000 20.0 6 +8WV const_2 C11 C04 C07 C01 180.000 0.0 1 +8WV const_3 C08 C05 C06 C07 0.000 0.0 1 +8WV const_4 C06 C05 C08 C09 180.000 0.0 1 +8WV const_5 C05 C06 C07 C01 180.000 0.0 1 +8WV sp2_sp3_2 C11 C08 C09 C10 -90.000 20.0 6 +8WV sp3_sp3_2 C10 C09 C12 H12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -243,14 +242,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -8WV acedrg 290 "dictionary generator" -8WV acedrg_database 12 "data source" -8WV rdkit 2019.09.1 "Chemoinformatics tool" -8WV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8WV servalcat 0.4.62 'optimization tool' +8WV acedrg 311 'dictionary generator' +8WV 'acedrg_database' 12 'data source' +8WV rdkit 2019.09.1 'Chemoinformatics tool' +8WV servalcat 0.4.93 'optimization tool' +8WV metalCoord 0.1.63 'metal coordination analysis' diff --git a/8/8ZR.cif b/8/8ZR.cif index 8e4168fb5d..3c55ab6663 100644 --- a/8/8ZR.cif +++ b/8/8ZR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 8ZR 8ZR . NON-POLYMER 29 15 . data_comp_8ZR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,36 +20,36 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -8ZR CU1 CU1 CU CU 0.00 -20.778 -56.451 22.295 -8ZR C10 C10 C CR16 0 -17.096 -55.957 22.123 -8ZR C11 C11 C CR16 0 -16.744 -54.700 22.570 -8ZR C12 C12 C CR16 0 -17.715 -53.719 22.655 -8ZR C13 C13 C CR6 0 -19.023 -54.015 22.287 -8ZR C14 C14 C CH3 0 -20.114 -52.986 22.362 -8ZR C2 C2 C CH3 0 -21.680 -61.482 22.682 -8ZR C3 C3 C CH3 0 -23.196 -60.786 20.769 -8ZR C4 C4 C C 0 -21.643 -59.200 21.801 -8ZR C8 C8 C C1 0 -18.878 -57.496 21.286 -8ZR C9 C9 C CR6 0 -18.422 -56.194 21.774 -8ZR N1 N1 N NH0 0 -22.147 -60.437 21.750 -8ZR N15 N15 N NRD6 0 -19.369 -55.237 21.852 -8ZR N6 N6 N NH1 0 -20.584 -58.967 20.988 -8ZR N7 N7 N N 0 -20.080 -57.684 20.892 -8ZR S5 S5 S S1 0 -22.258 -57.985 22.770 -8ZR H10 H10 H H 0 -16.459 -56.636 22.057 -8ZR H11 H11 H H 0 -15.850 -54.512 22.817 -8ZR H12 H12 H H 0 -17.497 -52.865 22.954 -8ZR H13 H13 H H 0 -20.815 -53.206 21.730 -8ZR H14 H14 H H 0 -19.755 -52.111 22.145 -8ZR H15 H15 H H 0 -20.483 -52.969 23.258 -8ZR H22 H22 H H 0 -22.153 -62.320 22.532 -8ZR H23 H23 H H 0 -21.835 -61.189 23.597 -8ZR H21 H21 H H 0 -20.727 -61.626 22.550 -8ZR H32 H32 H H 0 -23.469 -61.715 20.867 -8ZR H31 H31 H H 0 -22.852 -60.647 19.870 -8ZR H30 H30 H H 0 -23.968 -60.210 20.908 -8ZR H2 H2 H H 0 -18.249 -58.208 21.244 -8ZR H3 H3 H H 0 -20.227 -59.624 20.493 +8ZR CU1 CU1 CU CU 0.00 -21.021 -56.494 21.845 +8ZR C10 C10 C CR16 0 -16.934 -55.857 22.046 +8ZR C11 C11 C CR16 0 -16.705 -54.496 22.065 +8ZR C12 C12 C CR16 0 -17.783 -53.629 22.018 +8ZR C13 C13 C CR6 0 -19.076 -54.139 21.950 +8ZR C14 C14 C CH3 0 -20.278 -53.241 21.898 +8ZR C2 C2 C CH3 0 -21.332 -61.922 21.796 +8ZR C3 C3 C CH3 0 -23.664 -60.947 21.689 +8ZR C4 C4 C C 0 -21.715 -59.441 21.792 +8ZR C8 C8 C C1 0 -18.651 -57.708 21.951 +8ZR C9 C9 C CR6 0 -18.250 -56.303 21.979 +8ZR N1 N1 N NH0 0 -22.198 -60.703 21.761 +8ZR N15 N15 N NRD6 1 -19.301 -55.462 21.932 +8ZR N6 N6 N NH1 0 -20.367 -59.241 21.859 +8ZR N7 N7 N N 1 -19.909 -57.938 21.888 +8ZR S5 S5 S S1 0 -22.612 -58.011 21.757 +8ZR H10 H10 H H 0 -16.226 -56.464 22.077 +8ZR H11 H11 H H 0 -15.822 -54.160 22.111 +8ZR H12 H12 H H 0 -17.647 -52.708 22.030 +8ZR H13 H13 H H 0 -21.006 -53.695 21.447 +8ZR H14 H14 H H 0 -20.061 -52.430 21.411 +8ZR H15 H15 H H 0 -20.551 -53.012 22.799 +8ZR H22 H22 H H 0 -21.868 -62.734 21.765 +8ZR H23 H23 H H 0 -20.808 -61.920 22.615 +8ZR H21 H21 H H 0 -20.731 -61.910 21.031 +8ZR H32 H32 H H 0 -23.860 -61.901 21.674 +8ZR H31 H31 H H 0 -24.019 -60.539 20.880 +8ZR H30 H30 H H 0 -24.095 -60.548 22.465 +8ZR H2 H2 H H 0 -18.001 -58.399 21.978 +8ZR H3 H3 H H 0 -19.786 -59.917 21.883 loop_ _chem_comp_acedrg.comp_id @@ -96,9 +95,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -8ZR N15 CU1 SING n 1.95 0.11 1.95 0.11 -8ZR N7 CU1 SING n 1.95 0.11 1.95 0.11 -8ZR S5 CU1 SING n 2.2 0.06 2.2 0.06 +8ZR N15 CU1 SINGLE n 1.95 0.11 1.95 0.11 +8ZR N7 CU1 SINGLE n 1.95 0.11 1.95 0.11 +8ZR S5 CU1 SINGLE n 2.2 0.06 2.2 0.06 8ZR C10 C11 DOUBLE y 1.380 0.0100 1.380 0.0100 8ZR C10 C9 SINGLE y 1.392 0.0100 1.392 0.0100 8ZR C11 C12 SINGLE y 1.381 0.0125 1.381 0.0125 @@ -136,57 +135,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -8ZR CU1 S5 C4 109.47 5.0 -8ZR C11 C10 C9 118.723 1.50 -8ZR C11 C10 H10 120.763 1.50 -8ZR C9 C10 H10 120.514 1.50 -8ZR C10 C11 C12 118.948 1.50 -8ZR C10 C11 H11 120.526 1.50 -8ZR C12 C11 H11 120.526 1.50 -8ZR C11 C12 C13 119.192 1.50 -8ZR C11 C12 H12 120.667 1.50 -8ZR C13 C12 H12 120.144 1.50 -8ZR C12 C13 C14 121.636 1.50 -8ZR C12 C13 N15 121.344 1.50 -8ZR C14 C13 N15 117.020 1.50 -8ZR C13 C14 H13 109.559 1.50 -8ZR C13 C14 H14 109.559 1.50 -8ZR C13 C14 H15 109.559 1.50 -8ZR H13 C14 H14 109.327 3.00 -8ZR H13 C14 H15 109.327 3.00 -8ZR H14 C14 H15 109.327 3.00 -8ZR N1 C2 H22 109.472 1.50 -8ZR N1 C2 H23 109.472 1.50 -8ZR N1 C2 H21 109.472 1.50 -8ZR H22 C2 H23 109.430 1.62 -8ZR H22 C2 H21 109.430 1.62 -8ZR H23 C2 H21 109.430 1.62 -8ZR N1 C3 H32 109.472 1.50 -8ZR N1 C3 H31 109.472 1.50 -8ZR N1 C3 H30 109.472 1.50 -8ZR H32 C3 H31 109.430 1.62 -8ZR H32 C3 H30 109.430 1.62 -8ZR H31 C3 H30 109.430 1.62 -8ZR N1 C4 N6 114.267 1.50 -8ZR N1 C4 S5 122.866 3.00 -8ZR N6 C4 S5 122.866 3.00 -8ZR C9 C8 N7 122.256 3.00 -8ZR C9 C8 H2 118.415 3.00 -8ZR N7 C8 H2 119.329 3.00 -8ZR C10 C9 C8 121.797 2.32 -8ZR C10 C9 N15 122.754 1.50 -8ZR C8 C9 N15 115.449 2.96 -8ZR C2 N1 C3 115.792 1.63 -8ZR C2 N1 C4 122.104 1.50 -8ZR C3 N1 C4 122.104 1.50 -8ZR C13 N15 C9 119.036 1.50 -8ZR C4 N6 N7 119.598 1.50 -8ZR C4 N6 H3 120.817 1.50 -8ZR N7 N6 H3 119.585 2.58 -8ZR C8 N7 N6 115.850 1.74 -8ZR S5 CU1 N15 180.0 5.0 -8ZR S5 CU1 N7 90.0 5.0 -8ZR N15 CU1 N7 90.0 5.0 +8ZR CU1 N15 C13 120.4820 5.0 +8ZR CU1 N15 C9 120.4820 5.0 +8ZR CU1 N7 C8 122.0750 5.0 +8ZR CU1 N7 N6 122.0750 5.0 +8ZR CU1 S5 C4 109.47 5.0 +8ZR C11 C10 C9 118.723 1.50 +8ZR C11 C10 H10 120.763 1.50 +8ZR C9 C10 H10 120.514 1.50 +8ZR C10 C11 C12 118.948 1.50 +8ZR C10 C11 H11 120.526 1.50 +8ZR C12 C11 H11 120.526 1.50 +8ZR C11 C12 C13 119.192 1.50 +8ZR C11 C12 H12 120.667 1.50 +8ZR C13 C12 H12 120.144 1.50 +8ZR C12 C13 C14 121.636 1.50 +8ZR C12 C13 N15 121.344 1.50 +8ZR C14 C13 N15 117.020 1.50 +8ZR C13 C14 H13 109.559 1.50 +8ZR C13 C14 H14 109.559 1.50 +8ZR C13 C14 H15 109.559 1.50 +8ZR H13 C14 H14 109.327 3.00 +8ZR H13 C14 H15 109.327 3.00 +8ZR H14 C14 H15 109.327 3.00 +8ZR N1 C2 H22 109.472 1.50 +8ZR N1 C2 H23 109.472 1.50 +8ZR N1 C2 H21 109.472 1.50 +8ZR H22 C2 H23 109.430 1.62 +8ZR H22 C2 H21 109.430 1.62 +8ZR H23 C2 H21 109.430 1.62 +8ZR N1 C3 H32 109.472 1.50 +8ZR N1 C3 H31 109.472 1.50 +8ZR N1 C3 H30 109.472 1.50 +8ZR H32 C3 H31 109.430 1.62 +8ZR H32 C3 H30 109.430 1.62 +8ZR H31 C3 H30 109.430 1.62 +8ZR N1 C4 N6 114.267 1.50 +8ZR N1 C4 S5 122.866 3.00 +8ZR N6 C4 S5 122.866 3.00 +8ZR C9 C8 N7 122.256 3.00 +8ZR C9 C8 H2 118.415 3.00 +8ZR N7 C8 H2 119.329 3.00 +8ZR C10 C9 C8 121.797 2.32 +8ZR C10 C9 N15 122.754 1.50 +8ZR C8 C9 N15 115.449 2.96 +8ZR C2 N1 C3 115.792 1.63 +8ZR C2 N1 C4 122.104 1.50 +8ZR C3 N1 C4 122.104 1.50 +8ZR C13 N15 C9 119.036 1.50 +8ZR C4 N6 N7 119.598 1.50 +8ZR C4 N6 H3 120.817 1.50 +8ZR N7 N6 H3 119.585 2.58 +8ZR C8 N7 N6 115.850 1.74 +8ZR N15 CU1 N7 90.0 5.0 +8ZR N15 CU1 S5 180.0 5.0 +8ZR N7 CU1 S5 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -198,33 +201,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -8ZR const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -8ZR const_sp2_sp2_4 H10 C10 C11 H11 0.000 0.0 1 -8ZR const_17 C11 C10 C9 N15 0.000 0.0 1 -8ZR const_20 H10 C10 C9 C8 0.000 0.0 1 -8ZR sp2_sp2_35 C4 N6 N7 C8 180.000 5.0 2 -8ZR const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 -8ZR const_sp2_sp2_8 H11 C11 C12 H12 0.000 0.0 1 -8ZR const_sp2_sp2_9 C11 C12 C13 N15 0.000 0.0 1 -8ZR const_12 H12 C12 C13 C14 0.000 0.0 1 -8ZR const_13 C12 C13 N15 C9 0.000 0.0 1 -8ZR sp2_sp3_1 C12 C13 C14 H13 150.000 20.0 6 -8ZR sp2_sp3_7 C3 N1 C2 H22 0.000 20.0 6 -8ZR sp2_sp3_13 C2 N1 C3 H32 0.000 20.0 6 -8ZR sp2_sp2_21 N6 C4 N1 C2 180.000 5.0 2 -8ZR sp2_sp2_24 S5 C4 N1 C3 180.000 5.0 2 -8ZR sp2_sp2_25 N1 C4 N6 N7 180.000 5.0 2 -8ZR sp2_sp2_28 S5 C4 N6 H3 180.000 5.0 2 -8ZR sp2_sp2_33 C9 C8 N7 N6 180.000 5.0 2 -8ZR sp2_sp2_29 N7 C8 C9 C10 180.000 5.0 2 -8ZR sp2_sp2_32 H2 C8 C9 N15 180.000 5.0 2 -8ZR const_15 C10 C9 N15 C13 0.000 0.0 1 +8ZR const_0 C9 C10 C11 C12 0.000 0.0 1 +8ZR const_1 C11 C10 C9 C8 180.000 0.0 1 +8ZR sp2_sp2_1 C4 N6 N7 C8 180.000 5.0 2 +8ZR const_2 C10 C11 C12 C13 0.000 0.0 1 +8ZR const_3 C11 C12 C13 C14 180.000 0.0 1 +8ZR const_4 C14 C13 N15 C9 180.000 0.0 1 +8ZR sp2_sp3_1 C12 C13 C14 H13 150.000 20.0 6 +8ZR sp2_sp3_2 C3 N1 C2 H22 0.000 20.0 6 +8ZR sp2_sp3_3 C2 N1 C3 H32 0.000 20.0 6 +8ZR sp2_sp2_2 N6 C4 N1 C2 180.000 5.0 2 +8ZR sp2_sp2_3 N1 C4 N6 N7 180.000 5.0 2 +8ZR sp2_sp2_4 C9 C8 N7 N6 180.000 5.0 2 +8ZR sp2_sp2_5 N7 C8 C9 C10 180.000 5.0 2 +8ZR const_5 C8 C9 N15 C13 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +8ZR plan-6 CU1 0.060 +8ZR plan-6 N15 0.060 +8ZR plan-6 C13 0.060 +8ZR plan-6 C9 0.060 +8ZR plan-7 CU1 0.060 +8ZR plan-7 N7 0.060 +8ZR plan-7 C8 0.060 +8ZR plan-7 N6 0.060 8ZR plan-1 C10 0.020 8ZR plan-1 C11 0.020 8ZR plan-1 C12 0.020 @@ -270,14 +274,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -8ZR acedrg 290 "dictionary generator" -8ZR acedrg_database 12 "data source" -8ZR rdkit 2019.09.1 "Chemoinformatics tool" -8ZR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -8ZR servalcat 0.4.62 'optimization tool' +8ZR acedrg 311 'dictionary generator' +8ZR 'acedrg_database' 12 'data source' +8ZR rdkit 2019.09.1 'Chemoinformatics tool' +8ZR servalcat 0.4.93 'optimization tool' +8ZR metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9CO.cif b/9/9CO.cif index 98ccd76a57..c9dc877567 100644 --- a/9/9CO.cif +++ b/9/9CO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 9CO 9CO "[CoBr(appy)-Biot]Br" NON-POLYMER 92 52 . data_comp_9CO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,99 +20,99 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9CO CO1 CO1 CO CO 2.00 28.039 25.675 -18.374 -9CO C10 C10 C C 0 19.427 23.580 -14.172 -9CO O2 O2 O O 0 18.702 23.673 -15.172 -9CO C9 C9 C CH2 0 19.098 22.590 -13.076 -9CO C8 C8 C CH2 0 18.202 23.172 -11.985 -9CO C7 C7 C CH2 0 18.891 24.076 -10.952 -9CO C6 C6 C CH2 0 17.945 24.727 -9.935 -9CO C4 C4 C CH1 0 18.577 25.729 -8.963 -9CO S1 S1 S S2 0 19.541 24.905 -7.658 -9CO C5 C5 C CH2 0 19.767 26.472 -6.828 -9CO C2 C2 C CH1 0 18.431 27.210 -6.922 -9CO N1 N1 N NH1 0 17.542 26.919 -5.819 -9CO C1 C1 C CR5 0 16.443 26.236 -6.186 -9CO O1 O1 O O 0 15.546 25.835 -5.429 -9CO N2 N2 N NH1 0 16.484 26.070 -7.521 -9CO C3 C3 C CH1 0 17.637 26.684 -8.147 -9CO N3 N3 N NH1 0 20.533 24.334 -14.026 -9CO C11 C11 C CH2 0 21.092 25.283 -14.984 -9CO C12 C12 C CH2 0 21.862 24.610 -16.121 -9CO C13 C13 C CH2 0 22.639 25.541 -17.033 -9CO C14 C14 C CR16 0 27.235 23.036 -17.976 -9CO C15 C15 C CR16 0 26.912 22.031 -17.102 -9CO C16 C16 C CR16 0 25.972 22.283 -16.138 -9CO C17 C17 C CR16 0 25.404 23.538 -16.070 -9CO C18 C18 C CR6 0 25.768 24.498 -16.999 -9CO C19 C19 C CT 0 25.201 25.935 -17.015 -9CO C20 C20 C CR6 0 25.301 26.685 -18.358 -9CO C21 C21 C CR16 0 24.564 27.792 -18.747 -9CO C22 C22 C CR16 0 24.821 28.372 -19.973 -9CO C23 C23 C CR16 0 25.838 27.872 -20.756 -9CO C24 C24 C CR6 0 26.579 26.795 -20.282 -9CO C25 C25 C CR6 0 27.682 26.129 -21.021 -9CO C26 C26 C CR16 0 27.888 26.271 -22.394 -9CO C27 C27 C CR16 0 28.910 25.576 -22.997 -9CO C28 C28 C CR16 0 29.683 24.739 -22.240 -9CO C29 C29 C CR16 0 29.391 24.604 -20.903 -9CO C30 C30 C CR6 0 26.233 26.757 -16.233 -9CO C31 C31 C CR16 0 25.978 27.579 -15.148 -9CO C32 C32 C CR16 0 27.025 28.265 -14.575 -9CO C33 C33 C CR16 0 28.287 28.134 -15.109 -9CO C34 C34 C CR6 0 28.478 27.287 -16.197 -9CO C35 C35 C CR6 0 29.792 27.086 -16.860 -9CO C36 C36 C CR16 0 31.005 27.255 -16.185 -9CO C37 C37 C CR16 0 32.187 27.063 -16.856 -9CO C38 C38 C CR16 0 32.149 26.693 -18.170 -9CO C39 C39 C CR16 0 30.924 26.548 -18.776 -9CO N4 N4 N NRD6 0 26.742 24.286 -17.901 -9CO N5 N5 N NRD6 0 27.458 26.645 -16.785 -9CO N6 N6 N NRD6 0 29.727 26.679 -18.145 -9CO N7 N7 N NRD6 0 28.436 25.315 -20.258 -9CO N8 N8 N NRD6 0 26.327 26.224 -19.095 -9CO O3 O3 O O2 0 23.877 26.005 -16.418 -9CO O4 O4 O O -2 29.612 24.271 -17.886 -9CO H1 H1 H H 0 19.932 22.266 -12.672 -9CO H2 H2 H H 0 18.644 21.818 -13.476 -9CO H3 H3 H H 0 17.775 22.429 -11.505 -9CO H4 H4 H H 0 17.484 23.687 -12.416 -9CO H5 H5 H H 0 19.378 24.782 -11.432 -9CO H6 H6 H H 0 19.557 23.540 -10.468 -9CO H7 H7 H H 0 17.523 24.016 -9.409 -9CO H8 H8 H H 0 17.231 25.186 -10.428 -9CO H9 H9 H H 0 19.206 26.304 -9.488 -9CO H10 H10 H H 0 20.483 26.997 -7.267 -9CO H11 H11 H H 0 20.017 26.330 -5.880 -9CO H12 H12 H H 0 18.577 28.184 -6.993 -9CO H13 H13 H H 0 17.690 27.145 -4.999 -9CO H14 H14 H H 0 15.860 25.648 -7.943 -9CO H15 H15 H H 0 17.344 27.438 -8.713 -9CO H16 H16 H H 0 20.995 24.255 -13.285 -9CO H17 H17 H H 0 20.363 25.814 -15.365 -9CO H18 H18 H H 0 21.690 25.895 -14.507 -9CO H19 H19 H H 0 22.483 23.962 -15.728 -9CO H20 H20 H H 0 21.222 24.104 -16.666 -9CO H21 H21 H H 0 22.083 26.318 -17.264 -9CO H22 H22 H H 0 22.848 25.071 -17.871 -9CO H23 H23 H H 0 27.881 22.856 -18.636 -9CO H24 H24 H H 0 27.321 21.184 -17.169 -9CO H25 H25 H H 0 25.721 21.610 -15.526 -9CO H26 H26 H H 0 24.763 23.726 -15.426 -9CO H27 H27 H H 0 23.879 28.115 -18.207 -9CO H28 H28 H H 0 24.309 29.110 -20.270 -9CO H29 H29 H H 0 26.028 28.261 -21.594 -9CO H30 H30 H H 0 27.349 26.852 -22.904 -9CO H31 H31 H H 0 29.073 25.675 -23.921 -9CO H32 H32 H H 0 30.389 24.249 -22.630 -9CO H33 H33 H H 0 29.945 24.046 -20.387 -9CO H34 H34 H H 0 25.118 27.656 -14.803 -9CO H35 H35 H H 0 26.880 28.823 -13.824 -9CO H36 H36 H H 0 29.013 28.596 -14.724 -9CO H37 H37 H H 0 31.017 27.511 -15.279 -9CO H38 H38 H H 0 33.012 27.182 -16.414 -9CO H39 H39 H H 0 32.946 26.553 -18.654 -9CO H40 H40 H H 0 30.919 26.290 -19.672 +9CO CO1 CO1 CO CO 2.00 28.285 24.666 -18.142 +9CO C10 C10 C C 0 19.378 24.757 -14.280 +9CO O2 O2 O O 0 19.617 25.381 -15.325 +9CO C9 C9 C CH2 0 17.948 24.472 -13.871 +9CO C8 C8 C CH2 0 17.264 25.663 -13.207 +9CO C7 C7 C CH2 0 17.749 26.034 -11.796 +9CO C6 C6 C CH2 0 17.095 27.288 -11.201 +9CO C4 C4 C CH1 0 17.769 27.898 -9.966 +9CO S1 S1 S S2 0 17.524 26.888 -8.473 +9CO C5 C5 C CH2 0 18.258 28.177 -7.477 +9CO C2 C2 C CH1 0 17.683 29.492 -8.005 +9CO N1 N1 N NH1 0 16.411 29.836 -7.408 +9CO C1 C1 C CR5 0 15.398 29.872 -8.293 +9CO O1 O1 O O 0 14.212 30.125 -8.034 +9CO N2 N2 N NH1 0 15.901 29.595 -9.510 +9CO C3 C3 C CH1 0 17.325 29.333 -9.506 +9CO N3 N3 N NH1 0 20.363 24.333 -13.467 +9CO C11 C11 C CH2 0 21.799 24.544 -13.619 +9CO C12 C12 C CH2 0 22.454 23.645 -14.682 +9CO C13 C13 C CH2 0 23.033 24.352 -15.895 +9CO C14 C14 C CR16 0 27.512 21.943 -18.117 +9CO C15 C15 C CR16 0 26.958 20.772 -17.700 +9CO C16 C16 C CR16 0 25.889 20.832 -16.850 +9CO C17 C17 C CR16 0 25.419 22.063 -16.443 +9CO C18 C18 C CR6 0 26.007 23.225 -16.925 +9CO C19 C19 C CT 0 25.606 24.676 -16.534 +9CO C20 C20 C CR6 0 25.516 25.670 -17.718 +9CO C21 C21 C CR16 0 24.395 26.353 -18.172 +9CO C22 C22 C CR16 0 24.503 27.224 -19.236 +9CO C23 C23 C CR16 0 25.725 27.412 -19.837 +9CO C24 C24 C CR6 0 26.821 26.722 -19.337 +9CO C25 C25 C CR6 0 28.205 26.839 -19.873 +9CO C26 C26 C CR16 0 28.532 27.504 -21.057 +9CO C27 C27 C CR16 0 29.847 27.561 -21.455 +9CO C28 C28 C CR16 0 30.807 26.976 -20.672 +9CO C29 C29 C CR16 0 30.417 26.357 -19.507 +9CO C30 C30 C CR6 0 26.793 25.180 -15.680 +9CO C31 C31 C CR16 0 26.743 25.960 -14.534 +9CO C32 C32 C CR16 0 27.926 26.316 -13.907 +9CO C33 C33 C CR16 0 29.134 25.909 -14.436 +9CO C34 C34 C CR6 0 29.121 25.147 -15.599 +9CO C35 C35 C CR6 0 30.314 24.595 -16.301 +9CO C36 C36 C CR16 0 31.623 24.695 -15.834 +9CO C37 C37 C CR16 0 32.638 24.109 -16.561 +9CO C38 C38 C CR16 0 32.334 23.426 -17.714 +9CO C39 C39 C CR16 0 31.015 23.332 -18.095 +9CO N4 N4 N NRD6 1 27.079 23.158 -17.736 +9CO N5 N5 N NRD6 1 27.975 24.842 -16.219 +9CO N6 N6 N NRD6 1 30.010 23.932 -17.435 +9CO N7 N7 N NRD6 1 29.137 26.246 -19.102 +9CO N8 N8 N NRD6 1 26.708 25.851 -18.321 +9CO O3 O3 O O2 0 24.433 24.713 -15.670 +9CO O4 O4 O O -1 28.425 24.071 -19.949 +9CO H1 H1 H H 0 17.931 23.706 -13.258 +9CO H2 H2 H H 0 17.437 24.222 -14.671 +9CO H3 H3 H H 0 16.300 25.479 -13.159 +9CO H4 H4 H H 0 17.379 26.447 -13.788 +9CO H5 H5 H H 0 18.723 26.165 -11.827 +9CO H6 H6 H H 0 17.578 25.274 -11.199 +9CO H7 H7 H H 0 16.171 27.066 -10.964 +9CO H8 H8 H H 0 17.057 27.977 -11.899 +9CO H9 H9 H H 0 18.753 27.935 -10.149 +9CO H10 H10 H H 0 19.244 28.169 -7.565 +9CO H11 H11 H H 0 18.024 28.055 -6.523 +9CO H12 H12 H H 0 18.328 30.228 -7.877 +9CO H13 H13 H H 0 16.295 30.004 -6.570 +9CO H14 H14 H H 0 15.402 29.595 -10.215 +9CO H15 H15 H H 0 17.789 30.020 -10.042 +9CO H16 H16 H H 0 20.146 23.873 -12.752 +9CO H17 H17 H H 0 21.956 25.486 -13.839 +9CO H18 H18 H H 0 22.231 24.373 -12.757 +9CO H19 H19 H H 0 23.173 23.135 -14.249 +9CO H20 H20 H H 0 21.785 22.996 -14.993 +9CO H21 H21 H H 0 22.512 25.163 -16.089 +9CO H22 H22 H H 0 22.972 23.763 -16.678 +9CO H23 H23 H H 0 28.250 21.899 -18.699 +9CO H24 H24 H H 0 27.301 19.944 -17.990 +9CO H25 H25 H H 0 25.481 20.039 -16.541 +9CO H26 H26 H H 0 24.701 22.104 -15.871 +9CO H27 H27 H H 0 23.577 26.226 -17.777 +9CO H28 H28 H H 0 23.741 27.685 -19.554 +9CO H29 H29 H H 0 25.812 28.010 -20.559 +9CO H30 H30 H H 0 27.862 27.896 -21.591 +9CO H31 H31 H H 0 30.084 28.001 -22.254 +9CO H32 H32 H H 0 31.716 27.006 -20.920 +9CO H33 H33 H H 0 31.081 25.957 -18.979 +9CO H34 H34 H H 0 25.925 26.232 -14.182 +9CO H35 H35 H H 0 27.907 26.839 -13.119 +9CO H36 H36 H H 0 29.944 26.147 -14.019 +9CO H37 H37 H H 0 31.818 25.167 -15.042 +9CO H38 H38 H H 0 33.532 24.176 -16.268 +9CO H39 H39 H H 0 33.013 23.017 -18.226 +9CO H40 H40 H H 0 30.809 22.883 -18.899 loop_ _chem_comp_tree.comp_id @@ -334,12 +333,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9CO N7 CO1 SING n 1.9 0.02 1.9 0.02 -9CO N8 CO1 SING n 1.9 0.02 1.9 0.02 -9CO CO1 N4 SING n 1.9 0.02 1.9 0.02 -9CO CO1 N6 SING n 1.9 0.02 1.9 0.02 -9CO CO1 N5 SING n 1.9 0.02 1.9 0.02 -9CO CO1 O4 SING n 2.11 0.04 2.11 0.04 +9CO N7 CO1 SINGLE n 1.95 0.03 1.95 0.03 +9CO N8 CO1 SINGLE n 1.95 0.03 1.95 0.03 +9CO CO1 N4 SINGLE n 1.95 0.03 1.95 0.03 +9CO CO1 N6 SINGLE n 1.95 0.03 1.95 0.03 +9CO CO1 N5 SINGLE n 1.94 0.03 1.94 0.03 +9CO CO1 O4 SINGLE n 1.9 0.02 1.9 0.02 9CO C27 C28 SINGLE y 1.373 0.0140 1.373 0.0140 9CO C26 C27 DOUBLE y 1.379 0.0146 1.379 0.0146 9CO C28 C29 DOUBLE y 1.376 0.0147 1.376 0.0147 @@ -445,190 +444,200 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9CO O2 C10 N3 121.672 1.50 -9CO O2 C10 C9 121.605 1.50 -9CO N3 C10 C9 116.724 2.00 -9CO C10 C9 C8 112.779 1.69 -9CO C10 C9 H1 108.933 1.50 -9CO C10 C9 H2 108.933 1.50 -9CO C8 C9 H1 108.951 1.50 -9CO C8 C9 H2 108.951 1.50 -9CO H1 C9 H2 107.827 1.56 -9CO C9 C8 C7 113.986 3.00 -9CO C9 C8 H3 108.843 1.50 -9CO C9 C8 H4 108.843 1.50 -9CO C7 C8 H3 108.606 1.80 -9CO C7 C8 H4 108.606 1.80 -9CO H3 C8 H4 107.566 1.82 -9CO C8 C7 C6 112.579 3.00 -9CO C8 C7 H5 108.661 1.50 -9CO C8 C7 H6 108.661 1.50 -9CO C6 C7 H5 109.093 1.50 -9CO C6 C7 H6 109.093 1.50 -9CO H5 C7 H6 107.572 1.94 -9CO C7 C6 C4 114.367 3.00 -9CO C7 C6 H7 108.645 1.50 -9CO C7 C6 H8 108.645 1.50 -9CO C4 C6 H7 108.636 1.50 -9CO C4 C6 H8 108.636 1.50 -9CO H7 C6 H8 107.591 1.50 -9CO C6 C4 C3 115.638 3.00 -9CO C6 C4 S1 112.468 3.00 -9CO C6 C4 H9 107.958 1.50 -9CO C3 C4 S1 104.439 3.00 -9CO C3 C4 H9 108.008 1.50 -9CO S1 C4 H9 107.905 1.50 -9CO C4 S1 C5 89.912 3.00 -9CO S1 C5 C2 106.405 3.00 -9CO S1 C5 H10 110.460 1.50 -9CO S1 C5 H11 110.460 1.50 -9CO C2 C5 H10 110.391 1.50 -9CO C2 C5 H11 110.391 1.50 -9CO H10 C5 H11 108.555 1.50 -9CO C3 C2 C5 108.476 3.00 -9CO C3 C2 N1 102.833 1.50 -9CO C3 C2 H12 110.728 1.50 -9CO C5 C2 N1 114.000 3.00 -9CO C5 C2 H12 110.608 1.50 -9CO N1 C2 H12 110.185 1.50 -9CO C1 N1 C2 113.758 1.58 -9CO C1 N1 H13 121.984 3.00 -9CO C2 N1 H13 124.258 3.00 -9CO N2 C1 O1 125.896 1.55 -9CO N2 C1 N1 108.208 1.50 -9CO O1 C1 N1 125.896 1.55 -9CO C3 N2 C1 113.758 1.58 -9CO C3 N2 H14 124.258 3.00 -9CO C1 N2 H14 121.984 3.00 -9CO C4 C3 N2 114.000 3.00 -9CO C4 C3 C2 108.461 1.50 -9CO C4 C3 H15 110.742 1.50 -9CO N2 C3 C2 102.833 1.50 -9CO N2 C3 H15 110.185 1.50 -9CO C2 C3 H15 110.728 1.50 -9CO C11 N3 C10 124.354 3.00 -9CO C11 N3 H16 118.140 3.00 -9CO C10 N3 H16 117.506 3.00 -9CO C12 C11 N3 113.584 1.76 -9CO C12 C11 H17 109.054 1.50 -9CO C12 C11 H18 109.054 1.50 -9CO N3 C11 H17 108.989 1.50 -9CO N3 C11 H18 108.989 1.50 -9CO H17 C11 H18 107.932 1.94 -9CO C13 C12 C11 113.436 2.02 -9CO C13 C12 H19 109.008 1.50 -9CO C13 C12 H20 109.008 1.50 -9CO C11 C12 H19 108.742 1.50 -9CO C11 C12 H20 108.742 1.50 -9CO H19 C12 H20 107.742 1.50 -9CO C12 C13 O3 109.992 3.00 -9CO C12 C13 H21 109.843 1.50 -9CO C12 C13 H22 109.843 1.50 -9CO O3 C13 H21 109.631 1.50 -9CO O3 C13 H22 109.631 1.50 -9CO H21 C13 H22 108.496 1.95 -9CO N4 C14 C15 123.640 1.50 -9CO N4 C14 H23 117.911 1.50 -9CO C15 C14 H23 118.449 1.50 -9CO C14 C15 C16 118.441 1.50 -9CO C14 C15 H24 120.712 1.50 -9CO C16 C15 H24 120.847 1.50 -9CO C15 C16 C17 119.059 1.50 -9CO C15 C16 H25 120.486 1.50 -9CO C17 C16 H25 120.455 1.50 -9CO C18 C17 C16 118.804 1.50 -9CO C18 C17 H26 120.556 1.50 -9CO C16 C17 H26 120.639 1.50 -9CO N4 C18 C19 115.416 3.00 -9CO N4 C18 C17 122.381 1.50 -9CO C19 C18 C17 122.203 3.00 -9CO C20 C19 C18 110.902 3.00 -9CO C20 C19 O3 108.747 1.99 -9CO C20 C19 C30 110.902 3.00 -9CO C18 C19 O3 108.747 1.99 -9CO C18 C19 C30 110.902 3.00 -9CO O3 C19 C30 108.747 1.99 -9CO N8 C20 C21 121.490 1.50 -9CO N8 C20 C19 115.862 3.00 -9CO C21 C20 C19 122.648 3.00 -9CO C22 C21 C20 118.832 1.50 -9CO C22 C21 H27 120.625 1.50 -9CO C20 C21 H27 120.543 1.50 -9CO C23 C22 C21 119.403 1.50 -9CO C23 C22 H28 120.223 1.50 -9CO C21 C22 H28 120.379 1.50 -9CO C24 C23 C22 119.040 1.50 -9CO C24 C23 H29 120.377 1.50 -9CO C22 C23 H29 120.583 1.50 -9CO C25 C24 C23 121.622 1.50 -9CO C25 C24 N8 116.183 1.50 -9CO C23 C24 N8 122.196 1.50 -9CO C26 C25 N7 122.085 1.50 -9CO C26 C25 C24 121.334 1.50 -9CO N7 C25 C24 116.581 1.50 -9CO C27 C26 C25 119.060 1.50 -9CO C27 C26 H30 120.573 1.50 -9CO C25 C26 H30 120.367 1.50 -9CO C28 C27 C26 119.277 1.50 -9CO C28 C27 H31 120.455 1.50 -9CO C26 C27 H31 120.268 1.50 -9CO C27 C28 C29 118.494 1.50 -9CO C27 C28 H32 120.818 1.50 -9CO C29 C28 H32 120.683 1.50 -9CO C28 C29 N7 123.665 1.50 -9CO C28 C29 H33 118.470 1.50 -9CO N7 C29 H33 117.868 1.86 -9CO C19 C30 N5 115.862 3.00 -9CO C19 C30 C31 122.648 3.00 -9CO N5 C30 C31 121.490 1.50 -9CO C30 C31 C32 118.832 1.50 -9CO C30 C31 H34 120.543 1.50 -9CO C32 C31 H34 120.625 1.50 -9CO C31 C32 C33 119.403 1.50 -9CO C31 C32 H35 120.379 1.50 -9CO C33 C32 H35 120.223 1.50 -9CO C34 C33 C32 119.040 1.50 -9CO C34 C33 H36 120.377 1.50 -9CO C32 C33 H36 120.583 1.50 -9CO C35 C34 N5 116.183 1.50 -9CO C35 C34 C33 121.622 1.50 -9CO N5 C34 C33 122.196 1.50 -9CO N6 C35 C36 122.085 1.50 -9CO N6 C35 C34 116.581 1.50 -9CO C36 C35 C34 121.334 1.50 -9CO C37 C36 C35 119.060 1.50 -9CO C37 C36 H37 120.573 1.50 -9CO C35 C36 H37 120.367 1.50 -9CO C38 C37 C36 119.277 1.50 -9CO C38 C37 H38 120.455 1.50 -9CO C36 C37 H38 120.268 1.50 -9CO C39 C38 C37 118.494 1.50 -9CO C39 C38 H39 120.683 1.50 -9CO C37 C38 H39 120.818 1.50 -9CO C38 C39 N6 123.665 1.50 -9CO C38 C39 H40 118.470 1.50 -9CO N6 C39 H40 117.868 1.86 -9CO C14 N4 C18 117.675 1.50 -9CO C30 N5 C34 119.035 1.50 -9CO C39 N6 C35 117.421 1.50 -9CO C29 N7 C25 117.421 1.50 -9CO C24 N8 C20 119.035 1.50 -9CO C19 O3 C13 116.683 2.75 -9CO O4 CO1 N4 81.786 5.0 -9CO O4 CO1 N5 135.584 5.0 -9CO O4 CO1 N6 81.786 5.0 -9CO O4 CO1 N7 81.785 5.0 -9CO O4 CO1 N8 135.586 5.0 -9CO N4 CO1 N5 81.786 5.0 -9CO N4 CO1 N6 135.584 5.0 -9CO N4 CO1 N7 135.586 5.0 -9CO N4 CO1 N8 81.785 5.0 -9CO N5 CO1 N6 81.786 5.0 -9CO N5 CO1 N7 135.586 5.0 -9CO N5 CO1 N8 81.785 5.0 -9CO N6 CO1 N7 81.785 5.0 -9CO N6 CO1 N8 135.586 5.0 -9CO N7 CO1 N8 81.793 5.0 +9CO CO1 N7 C29 121.2895 5.0 +9CO CO1 N7 C25 121.2895 5.0 +9CO CO1 N8 C24 120.4825 5.0 +9CO CO1 N8 C20 120.4825 5.0 +9CO CO1 N4 C14 121.1625 5.0 +9CO CO1 N4 C18 121.1625 5.0 +9CO CO1 N6 C39 121.2895 5.0 +9CO CO1 N6 C35 121.2895 5.0 +9CO CO1 N5 C30 120.4825 5.0 +9CO CO1 N5 C34 120.4825 5.0 +9CO O2 C10 N3 121.672 1.50 +9CO O2 C10 C9 121.605 1.50 +9CO N3 C10 C9 116.724 2.00 +9CO C10 C9 C8 112.779 1.69 +9CO C10 C9 H1 108.933 1.50 +9CO C10 C9 H2 108.933 1.50 +9CO C8 C9 H1 108.951 1.50 +9CO C8 C9 H2 108.951 1.50 +9CO H1 C9 H2 107.827 1.56 +9CO C9 C8 C7 113.986 3.00 +9CO C9 C8 H3 108.843 1.50 +9CO C9 C8 H4 108.843 1.50 +9CO C7 C8 H3 108.606 1.80 +9CO C7 C8 H4 108.606 1.80 +9CO H3 C8 H4 107.566 1.82 +9CO C8 C7 C6 112.579 3.00 +9CO C8 C7 H5 108.661 1.50 +9CO C8 C7 H6 108.661 1.50 +9CO C6 C7 H5 109.093 1.50 +9CO C6 C7 H6 109.093 1.50 +9CO H5 C7 H6 107.572 1.94 +9CO C7 C6 C4 114.367 3.00 +9CO C7 C6 H7 108.645 1.50 +9CO C7 C6 H8 108.645 1.50 +9CO C4 C6 H7 108.636 1.50 +9CO C4 C6 H8 108.636 1.50 +9CO H7 C6 H8 107.591 1.50 +9CO C6 C4 C3 115.638 3.00 +9CO C6 C4 S1 112.468 3.00 +9CO C6 C4 H9 107.958 1.50 +9CO C3 C4 S1 104.439 3.00 +9CO C3 C4 H9 108.008 1.50 +9CO S1 C4 H9 107.905 1.50 +9CO C4 S1 C5 89.912 3.00 +9CO S1 C5 C2 106.405 3.00 +9CO S1 C5 H10 110.460 1.50 +9CO S1 C5 H11 110.460 1.50 +9CO C2 C5 H10 110.391 1.50 +9CO C2 C5 H11 110.391 1.50 +9CO H10 C5 H11 108.555 1.50 +9CO C3 C2 C5 108.476 3.00 +9CO C3 C2 N1 102.833 1.50 +9CO C3 C2 H12 110.728 1.50 +9CO C5 C2 N1 114.000 3.00 +9CO C5 C2 H12 110.608 1.50 +9CO N1 C2 H12 110.185 1.50 +9CO C1 N1 C2 113.758 1.58 +9CO C1 N1 H13 121.984 3.00 +9CO C2 N1 H13 124.258 3.00 +9CO N2 C1 O1 125.896 1.55 +9CO N2 C1 N1 108.208 1.50 +9CO O1 C1 N1 125.896 1.55 +9CO C3 N2 C1 113.758 1.58 +9CO C3 N2 H14 124.258 3.00 +9CO C1 N2 H14 121.984 3.00 +9CO C4 C3 N2 114.000 3.00 +9CO C4 C3 C2 108.461 1.50 +9CO C4 C3 H15 110.742 1.50 +9CO N2 C3 C2 102.833 1.50 +9CO N2 C3 H15 110.185 1.50 +9CO C2 C3 H15 110.728 1.50 +9CO C11 N3 C10 124.354 3.00 +9CO C11 N3 H16 118.140 3.00 +9CO C10 N3 H16 117.506 3.00 +9CO C12 C11 N3 113.584 1.76 +9CO C12 C11 H17 109.054 1.50 +9CO C12 C11 H18 109.054 1.50 +9CO N3 C11 H17 108.989 1.50 +9CO N3 C11 H18 108.989 1.50 +9CO H17 C11 H18 107.932 1.94 +9CO C13 C12 C11 113.436 2.02 +9CO C13 C12 H19 109.008 1.50 +9CO C13 C12 H20 109.008 1.50 +9CO C11 C12 H19 108.742 1.50 +9CO C11 C12 H20 108.742 1.50 +9CO H19 C12 H20 107.742 1.50 +9CO C12 C13 O3 109.992 3.00 +9CO C12 C13 H21 109.843 1.50 +9CO C12 C13 H22 109.843 1.50 +9CO O3 C13 H21 109.631 1.50 +9CO O3 C13 H22 109.631 1.50 +9CO H21 C13 H22 108.496 1.95 +9CO N4 C14 C15 123.640 1.50 +9CO N4 C14 H23 117.911 1.50 +9CO C15 C14 H23 118.449 1.50 +9CO C14 C15 C16 118.441 1.50 +9CO C14 C15 H24 120.712 1.50 +9CO C16 C15 H24 120.847 1.50 +9CO C15 C16 C17 119.059 1.50 +9CO C15 C16 H25 120.486 1.50 +9CO C17 C16 H25 120.455 1.50 +9CO C18 C17 C16 118.804 1.50 +9CO C18 C17 H26 120.556 1.50 +9CO C16 C17 H26 120.639 1.50 +9CO N4 C18 C19 115.416 3.00 +9CO N4 C18 C17 122.381 1.50 +9CO C19 C18 C17 122.203 3.00 +9CO C20 C19 C18 110.902 3.00 +9CO C20 C19 O3 108.747 1.99 +9CO C20 C19 C30 110.902 3.00 +9CO C18 C19 O3 108.747 1.99 +9CO C18 C19 C30 110.902 3.00 +9CO O3 C19 C30 108.747 1.99 +9CO N8 C20 C21 121.490 1.50 +9CO N8 C20 C19 115.862 3.00 +9CO C21 C20 C19 122.648 3.00 +9CO C22 C21 C20 118.832 1.50 +9CO C22 C21 H27 120.625 1.50 +9CO C20 C21 H27 120.543 1.50 +9CO C23 C22 C21 119.403 1.50 +9CO C23 C22 H28 120.223 1.50 +9CO C21 C22 H28 120.379 1.50 +9CO C24 C23 C22 119.040 1.50 +9CO C24 C23 H29 120.377 1.50 +9CO C22 C23 H29 120.583 1.50 +9CO C25 C24 C23 121.622 1.50 +9CO C25 C24 N8 116.183 1.50 +9CO C23 C24 N8 122.196 1.50 +9CO C26 C25 N7 122.085 1.50 +9CO C26 C25 C24 121.334 1.50 +9CO N7 C25 C24 116.581 1.50 +9CO C27 C26 C25 119.060 1.50 +9CO C27 C26 H30 120.573 1.50 +9CO C25 C26 H30 120.367 1.50 +9CO C28 C27 C26 119.277 1.50 +9CO C28 C27 H31 120.455 1.50 +9CO C26 C27 H31 120.268 1.50 +9CO C27 C28 C29 118.494 1.50 +9CO C27 C28 H32 120.818 1.50 +9CO C29 C28 H32 120.683 1.50 +9CO C28 C29 N7 123.665 1.50 +9CO C28 C29 H33 118.470 1.50 +9CO N7 C29 H33 117.868 1.86 +9CO C19 C30 N5 115.862 3.00 +9CO C19 C30 C31 122.648 3.00 +9CO N5 C30 C31 121.490 1.50 +9CO C30 C31 C32 118.832 1.50 +9CO C30 C31 H34 120.543 1.50 +9CO C32 C31 H34 120.625 1.50 +9CO C31 C32 C33 119.403 1.50 +9CO C31 C32 H35 120.379 1.50 +9CO C33 C32 H35 120.223 1.50 +9CO C34 C33 C32 119.040 1.50 +9CO C34 C33 H36 120.377 1.50 +9CO C32 C33 H36 120.583 1.50 +9CO C35 C34 N5 116.183 1.50 +9CO C35 C34 C33 121.622 1.50 +9CO N5 C34 C33 122.196 1.50 +9CO N6 C35 C36 122.085 1.50 +9CO N6 C35 C34 116.581 1.50 +9CO C36 C35 C34 121.334 1.50 +9CO C37 C36 C35 119.060 1.50 +9CO C37 C36 H37 120.573 1.50 +9CO C35 C36 H37 120.367 1.50 +9CO C38 C37 C36 119.277 1.50 +9CO C38 C37 H38 120.455 1.50 +9CO C36 C37 H38 120.268 1.50 +9CO C39 C38 C37 118.494 1.50 +9CO C39 C38 H39 120.683 1.50 +9CO C37 C38 H39 120.818 1.50 +9CO C38 C39 N6 123.665 1.50 +9CO C38 C39 H40 118.470 1.50 +9CO N6 C39 H40 117.868 1.86 +9CO C14 N4 C18 117.675 1.50 +9CO C30 N5 C34 119.035 1.50 +9CO C39 N6 C35 117.421 1.50 +9CO C29 N7 C25 117.421 1.50 +9CO C24 N8 C20 119.035 1.50 +9CO C19 O3 C13 116.683 2.75 +9CO O4 CO1 N4 89.74 4.48 +9CO O4 CO1 N5 180.0 7.13 +9CO O4 CO1 N6 89.74 4.48 +9CO O4 CO1 N7 89.74 4.48 +9CO O4 CO1 N8 89.74 4.48 +9CO N4 CO1 N5 90.38 5.32 +9CO N4 CO1 N6 90.04 6.16 +9CO N4 CO1 N7 180.0 9.67 +9CO N4 CO1 N8 90.04 6.16 +9CO N5 CO1 N6 90.38 5.32 +9CO N5 CO1 N7 90.38 5.32 +9CO N5 CO1 N8 90.38 5.32 +9CO N6 CO1 N7 90.04 6.16 +9CO N6 CO1 N8 180.0 9.67 +9CO N7 CO1 N8 90.04 6.16 loop_ _chem_comp_tor.comp_id @@ -640,86 +649,61 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9CO sp2_sp2_117 C9 C10 N3 C11 180.000 5.0 2 -9CO sp2_sp2_120 O2 C10 N3 H16 180.000 5.0 2 -9CO sp2_sp3_32 O2 C10 C9 C8 120.000 20.0 6 -9CO sp2_sp2_21 N2 C1 N1 C2 0.000 5.0 1 -9CO sp2_sp2_24 O1 C1 N1 H13 0.000 5.0 1 -9CO sp2_sp2_17 N1 C1 N2 C3 0.000 5.0 1 -9CO sp2_sp2_20 O1 C1 N2 H14 0.000 5.0 1 -9CO sp2_sp3_2 C1 N2 C3 C4 120.000 20.0 6 -9CO sp2_sp3_26 C10 N3 C11 C12 120.000 20.0 6 -9CO sp3_sp3_46 N3 C11 C12 C13 180.000 10.0 3 -9CO sp3_sp3_34 C11 C12 C13 O3 180.000 10.0 3 -9CO sp3_sp3_43 C12 C13 O3 C19 180.000 10.0 3 -9CO const_101 N4 C14 C15 C16 0.000 0.0 1 -9CO const_104 H23 C14 C15 H24 0.000 0.0 1 -9CO const_sp2_sp2_1 C15 C14 N4 C18 0.000 0.0 1 -9CO const_13 C14 C15 C16 C17 0.000 0.0 1 -9CO const_16 H24 C15 C16 H25 0.000 0.0 1 -9CO const_sp2_sp2_9 C15 C16 C17 C18 0.000 0.0 1 -9CO const_12 H25 C16 C17 H26 0.000 0.0 1 -9CO const_sp2_sp2_5 C16 C17 C18 N4 0.000 0.0 1 -9CO const_sp2_sp2_8 H26 C17 C18 C19 0.000 0.0 1 -9CO sp2_sp3_14 N4 C18 C19 O3 -90.000 20.0 6 -9CO const_sp2_sp2_3 C17 C18 N4 C14 0.000 0.0 1 -9CO sp2_sp3_8 N8 C20 C19 O3 -90.000 20.0 6 -9CO sp2_sp3_21 N5 C30 C19 O3 30.000 20.0 6 -9CO sp3_sp3_31 C20 C19 O3 C13 180.000 10.0 3 -9CO const_97 N8 C20 C21 C22 0.000 0.0 1 -9CO const_100 C19 C20 C21 H27 0.000 0.0 1 -9CO const_25 C21 C20 N8 C24 0.000 0.0 1 -9CO const_37 C20 C21 C22 C23 0.000 0.0 1 -9CO const_40 H27 C21 C22 H28 0.000 0.0 1 -9CO const_33 C21 C22 C23 C24 0.000 0.0 1 -9CO const_36 H28 C22 C23 H29 0.000 0.0 1 -9CO const_29 C22 C23 C24 N8 0.000 0.0 1 -9CO const_32 H29 C23 C24 C25 0.000 0.0 1 -9CO sp2_sp2_93 C23 C24 C25 C26 180.000 5.0 2 -9CO sp2_sp2_96 N8 C24 C25 N7 180.000 5.0 2 -9CO const_27 C23 C24 N8 C20 0.000 0.0 1 -9CO sp3_sp3_55 C7 C8 C9 C10 180.000 10.0 3 -9CO const_41 N7 C25 C26 C27 0.000 0.0 1 -9CO const_44 C24 C25 C26 H30 0.000 0.0 1 -9CO const_91 C26 C25 N7 C29 0.000 0.0 1 -9CO const_45 C25 C26 C27 C28 0.000 0.0 1 -9CO const_48 H30 C26 C27 H31 0.000 0.0 1 -9CO const_49 C26 C27 C28 C29 0.000 0.0 1 -9CO const_52 H31 C27 C28 H32 0.000 0.0 1 -9CO const_53 C27 C28 C29 N7 0.000 0.0 1 -9CO const_56 H32 C28 C29 H33 0.000 0.0 1 -9CO const_57 C28 C29 N7 C25 0.000 0.0 1 -9CO const_113 N5 C30 C31 C32 0.000 0.0 1 -9CO const_116 C19 C30 C31 H34 0.000 0.0 1 -9CO const_59 C31 C30 N5 C34 0.000 0.0 1 -9CO const_71 C30 C31 C32 C33 0.000 0.0 1 -9CO const_74 H34 C31 C32 H35 0.000 0.0 1 -9CO const_67 C31 C32 C33 C34 0.000 0.0 1 -9CO const_70 H35 C32 C33 H36 0.000 0.0 1 -9CO const_63 C32 C33 C34 N5 0.000 0.0 1 -9CO const_66 H36 C33 C34 C35 0.000 0.0 1 -9CO sp2_sp2_109 C33 C34 C35 C36 180.000 5.0 2 -9CO sp2_sp2_112 N5 C34 C35 N6 180.000 5.0 2 -9CO const_61 C33 C34 N5 C30 0.000 0.0 1 -9CO sp3_sp3_64 C6 C7 C8 C9 180.000 10.0 3 -9CO const_105 N6 C35 C36 C37 0.000 0.0 1 -9CO const_108 C34 C35 C36 H37 0.000 0.0 1 -9CO const_75 C36 C35 N6 C39 0.000 0.0 1 -9CO const_87 C35 C36 C37 C38 0.000 0.0 1 -9CO const_90 H37 C36 C37 H38 0.000 0.0 1 -9CO const_83 C36 C37 C38 C39 0.000 0.0 1 -9CO const_86 H38 C37 C38 H39 0.000 0.0 1 -9CO const_79 C37 C38 C39 N6 0.000 0.0 1 -9CO const_82 H39 C38 C39 H40 0.000 0.0 1 -9CO const_77 C38 C39 N6 C35 0.000 0.0 1 -9CO sp3_sp3_73 C4 C6 C7 C8 180.000 10.0 3 -9CO sp3_sp3_82 C3 C4 C6 C7 180.000 10.0 3 -9CO sp3_sp3_14 N2 C3 C4 C6 60.000 10.0 3 -9CO sp3_sp3_92 C6 C4 S1 C5 60.000 10.0 3 -9CO sp3_sp3_28 C2 C5 S1 C4 -60.000 10.0 3 -9CO sp3_sp3_19 C3 C2 C5 S1 60.000 10.0 3 -9CO sp2_sp3_37 C1 N1 C2 C3 0.000 20.0 6 -9CO sp3_sp3_1 C5 C2 C3 C4 60.000 10.0 3 +9CO sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +9CO sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +9CO sp2_sp2_2 O1 C1 N1 C2 180.000 5.0 1 +9CO sp2_sp2_3 O1 C1 N2 C3 180.000 5.0 1 +9CO sp2_sp3_2 C1 N2 C3 C4 120.000 20.0 6 +9CO sp2_sp3_3 C10 N3 C11 C12 120.000 20.0 6 +9CO sp3_sp3_1 N3 C11 C12 C13 180.000 10.0 3 +9CO sp3_sp3_2 C11 C12 C13 O3 180.000 10.0 3 +9CO sp3_sp3_3 C12 C13 O3 C19 180.000 10.0 3 +9CO const_0 N4 C14 C15 C16 0.000 0.0 1 +9CO const_1 C15 C14 N4 C18 0.000 0.0 1 +9CO const_2 C14 C15 C16 C17 0.000 0.0 1 +9CO const_3 C15 C16 C17 C18 0.000 0.0 1 +9CO const_4 C16 C17 C18 C19 180.000 0.0 1 +9CO sp2_sp3_4 N4 C18 C19 O3 -90.000 20.0 6 +9CO const_5 C19 C18 N4 C14 180.000 0.0 1 +9CO sp2_sp3_5 N8 C20 C19 O3 -90.000 20.0 6 +9CO sp2_sp3_6 N5 C30 C19 O3 30.000 20.0 6 +9CO sp3_sp3_4 C20 C19 O3 C13 180.000 10.0 3 +9CO const_6 C19 C20 C21 C22 180.000 0.0 1 +9CO const_7 C19 C20 N8 C24 180.000 0.0 1 +9CO const_8 C20 C21 C22 C23 0.000 0.0 1 +9CO const_9 C21 C22 C23 C24 0.000 0.0 1 +9CO const_10 C22 C23 C24 C25 180.000 0.0 1 +9CO sp2_sp2_4 C23 C24 C25 C26 180.000 5.0 2 +9CO const_11 C25 C24 N8 C20 180.000 0.0 1 +9CO sp3_sp3_5 C7 C8 C9 C10 180.000 10.0 3 +9CO const_12 N7 C25 C26 C27 0.000 0.0 1 +9CO const_13 C26 C25 N7 C29 0.000 0.0 1 +9CO const_14 C25 C26 C27 C28 0.000 0.0 1 +9CO const_15 C26 C27 C28 C29 0.000 0.0 1 +9CO const_16 C27 C28 C29 N7 0.000 0.0 1 +9CO const_17 C28 C29 N7 C25 0.000 0.0 1 +9CO const_18 C19 C30 C31 C32 180.000 0.0 1 +9CO const_19 C19 C30 N5 C34 180.000 0.0 1 +9CO const_20 C30 C31 C32 C33 0.000 0.0 1 +9CO const_21 C31 C32 C33 C34 0.000 0.0 1 +9CO const_22 C32 C33 C34 C35 180.000 0.0 1 +9CO sp2_sp2_5 N5 C34 C35 N6 180.000 5.0 2 +9CO const_23 C35 C34 N5 C30 180.000 0.0 1 +9CO sp3_sp3_6 C6 C7 C8 C9 180.000 10.0 3 +9CO const_24 N6 C35 C36 C37 0.000 0.0 1 +9CO const_25 C36 C35 N6 C39 0.000 0.0 1 +9CO const_26 C35 C36 C37 C38 0.000 0.0 1 +9CO const_27 C36 C37 C38 C39 0.000 0.0 1 +9CO const_28 C37 C38 C39 N6 0.000 0.0 1 +9CO const_29 C38 C39 N6 C35 0.000 0.0 1 +9CO sp3_sp3_7 C4 C6 C7 C8 180.000 10.0 3 +9CO sp3_sp3_8 C3 C4 C6 C7 180.000 10.0 3 +9CO sp3_sp3_9 N2 C3 C4 C6 60.000 10.0 3 +9CO sp3_sp3_10 C6 C4 S1 C5 60.000 10.0 3 +9CO sp3_sp3_11 C2 C5 S1 C4 -60.000 10.0 3 +9CO sp3_sp3_12 C3 C2 C5 S1 60.000 10.0 3 +9CO sp2_sp3_7 C1 N1 C2 C3 0.000 20.0 6 +9CO sp3_sp3_13 C5 C2 C3 C4 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -739,6 +723,26 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +9CO plan-11 CO1 0.060 +9CO plan-11 N7 0.060 +9CO plan-11 C29 0.060 +9CO plan-11 C25 0.060 +9CO plan-12 CO1 0.060 +9CO plan-12 N8 0.060 +9CO plan-12 C24 0.060 +9CO plan-12 C20 0.060 +9CO plan-13 CO1 0.060 +9CO plan-13 N4 0.060 +9CO plan-13 C14 0.060 +9CO plan-13 C18 0.060 +9CO plan-14 CO1 0.060 +9CO plan-14 N6 0.060 +9CO plan-14 C39 0.060 +9CO plan-14 C35 0.060 +9CO plan-15 CO1 0.060 +9CO plan-15 N5 0.060 +9CO plan-15 C30 0.060 +9CO plan-15 C34 0.060 9CO plan-1 C14 0.020 9CO plan-1 C15 0.020 9CO plan-1 C16 0.020 @@ -866,14 +870,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9CO acedrg 290 "dictionary generator" -9CO acedrg_database 12 "data source" -9CO rdkit 2019.09.1 "Chemoinformatics tool" -9CO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9CO servalcat 0.4.62 'optimization tool' +9CO acedrg 311 'dictionary generator' +9CO 'acedrg_database' 12 'data source' +9CO rdkit 2019.09.1 'Chemoinformatics tool' +9CO servalcat 0.4.93 'optimization tool' +9CO metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9D7.cif b/9/9D7.cif index fdf3bc6455..cf4763d1fa 100644 --- a/9/9D7.cif +++ b/9/9D7.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 9D7 9D7 "[4-(15-phenylporphyrin-5-yl-kappa~4~N~21~,N~22~,N~23~,N~24~)benzoato(2-)]zinc" NON-POLYMER 58 39 . data_comp_9D7 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,65 +20,65 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9D7 ZN ZN ZN ZN 2.00 21.686 9.441 111.510 -9D7 C2A C2A C CR15 0 18.322 11.535 113.151 -9D7 C3A C3A C CR15 0 18.857 11.013 114.267 -9D7 C1A C1A C CR5 0 19.069 11.083 112.069 -9D7 NA NA N NRD5 0 20.065 10.275 112.549 -9D7 C4A C4A C CR5 0 19.921 10.240 113.900 -9D7 CHA CHA C C 0 18.892 11.353 110.687 -9D7 CHB CHB C C1 0 20.762 9.510 114.802 -9D7 C4D C4D C CR5 0 19.793 11.073 109.628 -9D7 CAI CAI C CR6 0 17.591 11.987 110.291 -9D7 C3D C3D C CR15 0 19.820 11.599 108.342 -9D7 NB NB N NRD5 -1 22.478 8.596 113.260 -9D7 C1B C1B C CR5 0 21.931 8.739 114.497 -9D7 ND ND N NRD5 -1 20.824 10.179 109.743 -9D7 NC NC N NRD5 0 23.285 8.562 110.472 -9D7 CAO CAO C CR16 0 17.452 13.368 110.269 -9D7 CAP CAP C CR16 0 16.500 11.205 109.936 -9D7 C4B C4B C CR5 0 23.572 7.785 113.406 -9D7 C2B C2B C CR15 0 22.663 8.030 115.406 -9D7 C1C C1C C CR5 0 24.216 7.673 110.941 -9D7 C1D C1D C CR5 0 21.455 10.156 108.539 -9D7 C2D C2D C CR15 0 20.846 11.032 107.686 -9D7 C4C C4C C CR5 0 23.397 8.564 109.117 -9D7 CAW CAW C CR16 0 16.250 13.951 109.903 -9D7 CAX CAX C CR16 0 15.300 11.793 109.570 -9D7 C2C C2C C CR15 0 24.882 7.130 109.847 -9D7 C3B C3B C CR15 0 23.676 7.440 114.750 -9D7 CHC CHC C C 0 24.411 7.413 112.322 -9D7 CHD CHD C C1 0 22.600 9.354 108.226 -9D7 C3C C3C C CR15 0 24.366 7.682 108.736 -9D7 CBD CBD C CR16 0 15.177 13.163 109.554 -9D7 CBE CBE C CR6 0 25.671 6.678 112.678 -9D7 CBF CBF C CR16 0 25.681 5.292 112.778 -9D7 CBG CBG C CR16 0 26.855 7.369 112.912 -9D7 CBH CBH C CR16 0 26.835 4.616 113.103 -9D7 CBI CBI C CR16 0 28.011 6.697 113.237 -9D7 CBJ CBJ C CR6 0 28.012 5.313 113.336 -9D7 CBK CBK C C 0 29.277 4.575 113.692 -9D7 OBL OBL O O 0 30.166 4.477 112.811 -9D7 OBM OBM O OC -1 29.372 4.100 114.850 -9D7 H1 H1 H H 0 17.574 12.108 113.109 -9D7 H2 H2 H H 0 18.544 11.160 115.145 -9D7 H3 H3 H H 0 20.517 9.545 115.717 -9D7 H4 H4 H H 0 19.224 12.240 107.992 -9D7 H5 H5 H H 0 18.182 13.914 110.507 -9D7 H6 H6 H H 0 16.576 10.266 109.944 -9D7 H7 H7 H H 0 22.496 7.961 116.332 -9D7 H8 H8 H H 0 21.092 11.211 106.793 -9D7 H9 H9 H H 0 16.167 14.890 109.893 -9D7 H10 H10 H H 0 14.566 11.251 109.331 -9D7 H11 H11 H H 0 25.572 6.488 109.878 -9D7 H12 H12 H H 0 24.338 6.889 115.134 -9D7 H13 H13 H H 0 22.864 9.345 107.315 -9D7 H14 H14 H H 0 24.636 7.489 107.853 -9D7 H15 H15 H H 0 14.359 13.562 109.305 -9D7 H16 H16 H H 0 24.888 4.808 112.622 -9D7 H17 H17 H H 0 26.865 8.309 112.848 -9D7 H18 H18 H H 0 26.824 3.676 113.167 -9D7 H19 H19 H H 0 28.804 7.181 113.394 +9D7 ZN ZN ZN ZN 2.00 21.417 9.028 111.448 +9D7 C2A C2A C CR15 0 18.285 11.476 113.198 +9D7 C3A C3A C CR15 0 18.945 11.069 114.289 +9D7 C1A C1A C CR5 0 19.049 11.148 112.076 +9D7 NA NA N NRD5 1 20.184 10.508 112.525 +9D7 C4A C4A C CR5 0 20.108 10.495 113.882 +9D7 CHA CHA C C 0 18.779 11.376 110.681 +9D7 CHB CHB C C1 0 21.070 9.929 114.772 +9D7 C4D C4D C CR5 0 19.713 11.080 109.630 +9D7 CAI CAI C CR6 0 17.400 11.857 110.292 +9D7 C3D C3D C CR15 0 19.663 11.482 108.295 +9D7 NB NB N NRD5 -1 22.666 8.830 113.211 +9D7 C1B C1B C CR5 0 22.258 9.202 114.456 +9D7 ND ND N NRD5 -1 20.837 10.299 109.785 +9D7 NC NC N NRD5 1 23.369 8.710 110.480 +9D7 CAO CAO C CR16 0 16.918 13.084 110.743 +9D7 CAP CAP C CR16 0 16.651 11.191 109.323 +9D7 C4B C4B C CR5 0 23.840 8.129 113.381 +9D7 C2B C2B C CR15 0 23.162 8.792 115.386 +9D7 C1C C1C C CR5 0 24.434 7.951 110.919 +9D7 C1D C1D C CR5 0 21.451 10.265 108.570 +9D7 C2D C2D C CR15 0 20.730 10.978 107.663 +9D7 C4C C4C C CR5 0 23.516 8.838 109.134 +9D7 CAW CAW C CR16 0 15.672 13.549 110.353 +9D7 CAX CAX C CR16 0 15.405 11.659 108.938 +9D7 C2C C2C C CR15 0 25.179 7.594 109.795 +9D7 C3B C3B C CR15 0 24.147 8.152 114.744 +9D7 CHC CHC C C 0 24.621 7.589 112.300 +9D7 CHD CHD C C1 0 22.654 9.563 108.257 +9D7 C3C C3C C CR15 0 24.615 8.155 108.718 +9D7 CBD CBD C CR16 0 14.922 12.840 109.446 +9D7 CBE CBE C CR6 0 25.766 6.690 112.711 +9D7 CBF CBF C CR16 0 25.517 5.512 113.414 +9D7 CBG CBG C CR16 0 27.070 6.909 112.272 +9D7 CBH CBH C CR16 0 26.538 4.659 113.769 +9D7 CBI CBI C CR16 0 28.097 6.063 112.625 +9D7 CBJ CBJ C CR6 0 27.847 4.917 113.374 +9D7 CBK CBK C C 0 28.981 3.966 113.753 +9D7 OBL OBL O O 0 30.154 4.231 113.379 +9D7 OBM OBM O OC -1 28.718 2.938 114.431 +9D7 H1 H1 H H 0 17.452 11.913 113.194 +9D7 H2 H2 H H 0 18.648 11.171 115.179 +9D7 H3 H3 H H 0 20.897 10.051 115.696 +9D7 H4 H4 H H 0 19.003 12.032 107.908 +9D7 H5 H5 H H 0 17.415 13.572 111.376 +9D7 H6 H6 H H 0 16.962 10.371 108.980 +9D7 H7 H7 H H 0 23.115 8.931 116.317 +9D7 H8 H8 H H 0 20.939 11.106 106.753 +9D7 H9 H9 H H 0 15.344 14.360 110.704 +9D7 H10 H10 H H 0 14.893 11.170 108.315 +9D7 H11 H11 H H 0 25.958 7.065 109.790 +9D7 H12 H12 H H 0 24.902 7.761 115.150 +9D7 H13 H13 H H 0 22.914 9.581 107.345 +9D7 H14 H14 H H 0 24.928 8.076 107.832 +9D7 H15 H15 H H 0 14.078 13.164 109.174 +9D7 H16 H16 H H 0 24.641 5.324 113.703 +9D7 H17 H17 H H 0 27.267 7.687 111.780 +9D7 H18 H18 H H 0 26.341 3.891 114.276 +9D7 H19 H19 H H 0 28.974 6.262 112.345 loop_ _chem_comp_acedrg.comp_id @@ -154,10 +153,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9D7 ND ZN SING n 2.09 0.09 2.09 0.09 -9D7 NC ZN SING n 2.09 0.09 2.09 0.09 -9D7 ZN NA SING n 2.09 0.09 2.09 0.09 -9D7 ZN NB SING n 2.09 0.09 2.09 0.09 +9D7 ND ZN SINGLE n 2.09 0.09 2.09 0.09 +9D7 NC ZN SINGLE n 2.09 0.09 2.09 0.09 +9D7 ZN NA SINGLE n 2.09 0.09 2.09 0.09 +9D7 ZN NB SINGLE n 2.09 0.09 2.09 0.09 9D7 C3D C2D SINGLE y 1.351 0.0167 1.351 0.0167 9D7 C1D C2D DOUBLE y 1.370 0.0200 1.370 0.0200 9D7 C4D C3D DOUBLE y 1.383 0.0200 1.383 0.0200 @@ -230,115 +229,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9D7 C1A C2A C3A 108.413 3.00 -9D7 C1A C2A H1 125.330 3.00 -9D7 C3A C2A H1 126.258 1.50 -9D7 C2A C3A C4A 107.995 3.00 -9D7 C2A C3A H2 125.406 1.50 -9D7 C4A C3A H2 126.598 1.50 -9D7 CHA C1A NA 122.611 3.00 -9D7 CHA C1A C2A 128.983 3.00 -9D7 NA C1A C2A 108.406 1.50 -9D7 C1A NA C4A 106.135 1.50 -9D7 NA C4A C3A 109.051 2.03 -9D7 NA C4A CHB 122.380 3.00 -9D7 C3A C4A CHB 128.569 3.00 -9D7 C4D CHA CAI 116.754 3.00 -9D7 C4D CHA C1A 126.493 3.00 -9D7 CAI CHA C1A 116.754 3.00 -9D7 C4A CHB C1B 124.237 3.00 -9D7 C4A CHB H3 117.882 3.00 -9D7 C1B CHB H3 117.882 3.00 -9D7 C3D C4D ND 108.406 1.50 -9D7 C3D C4D CHA 128.983 3.00 -9D7 ND C4D CHA 122.611 3.00 -9D7 CAP CAI CHA 120.750 1.50 -9D7 CAP CAI CAO 118.500 1.50 -9D7 CHA CAI CAO 120.750 1.50 -9D7 C2D C3D C4D 108.413 3.00 -9D7 C2D C3D H4 126.258 1.50 -9D7 C4D C3D H4 125.330 3.00 -9D7 C4B NB C1B 106.135 1.50 -9D7 NB C1B CHB 122.380 3.00 -9D7 NB C1B C2B 109.051 2.03 -9D7 CHB C1B C2B 128.569 3.00 -9D7 C1D ND C4D 106.135 1.50 -9D7 C4C NC C1C 106.135 1.50 -9D7 CAI CAO CAW 120.559 1.50 -9D7 CAI CAO H5 119.717 1.50 -9D7 CAW CAO H5 119.724 1.50 -9D7 CAX CAP CAI 120.559 1.50 -9D7 CAX CAP H6 119.724 1.50 -9D7 CAI CAP H6 119.717 1.50 -9D7 CHC C4B NB 122.611 3.00 -9D7 CHC C4B C3B 128.983 3.00 -9D7 NB C4B C3B 108.406 1.50 -9D7 C1B C2B C3B 107.995 3.00 -9D7 C1B C2B H7 126.598 1.50 -9D7 C3B C2B H7 125.406 1.50 -9D7 C2C C1C NC 108.406 1.50 -9D7 C2C C1C CHC 128.983 3.00 -9D7 NC C1C CHC 122.611 3.00 -9D7 C2D C1D CHD 128.569 3.00 -9D7 C2D C1D ND 109.051 2.03 -9D7 CHD C1D ND 122.380 3.00 -9D7 C3D C2D C1D 107.995 3.00 -9D7 C3D C2D H8 125.406 1.50 -9D7 C1D C2D H8 126.598 1.50 -9D7 CHD C4C C3C 128.569 3.00 -9D7 CHD C4C NC 122.380 3.00 -9D7 C3C C4C NC 109.051 2.03 -9D7 CBD CAW CAO 120.230 1.50 -9D7 CBD CAW H9 119.940 1.50 -9D7 CAO CAW H9 119.830 1.50 -9D7 CAP CAX CBD 120.230 1.50 -9D7 CAP CAX H10 119.830 1.50 -9D7 CBD CAX H10 119.940 1.50 -9D7 C3C C2C C1C 108.413 3.00 -9D7 C3C C2C H11 126.258 1.50 -9D7 C1C C2C H11 125.330 3.00 -9D7 C4B C3B C2B 108.413 3.00 -9D7 C4B C3B H12 125.330 3.00 -9D7 C2B C3B H12 126.258 1.50 -9D7 C1C CHC CBE 116.754 3.00 -9D7 C1C CHC C4B 126.493 3.00 -9D7 CBE CHC C4B 116.754 3.00 -9D7 C1D CHD C4C 124.237 3.00 -9D7 C1D CHD H13 117.882 3.00 -9D7 C4C CHD H13 117.882 3.00 -9D7 C4C C3C C2C 107.995 3.00 -9D7 C4C C3C H14 126.598 1.50 -9D7 C2C C3C H14 125.406 1.50 -9D7 CAX CBD CAW 119.922 1.50 -9D7 CAX CBD H15 120.039 1.50 -9D7 CAW CBD H15 120.039 1.50 -9D7 CHC CBE CBG 120.784 1.50 -9D7 CHC CBE CBF 120.784 1.50 -9D7 CBG CBE CBF 118.431 1.50 -9D7 CBE CBF CBH 120.812 1.50 -9D7 CBE CBF H16 119.614 1.50 -9D7 CBH CBF H16 119.574 1.50 -9D7 CBE CBG CBI 120.812 1.50 -9D7 CBE CBG H17 119.614 1.50 -9D7 CBI CBG H17 119.574 1.50 -9D7 CBF CBH CBJ 120.333 1.50 -9D7 CBF CBH H18 119.740 1.50 -9D7 CBJ CBH H18 119.927 1.50 -9D7 CBG CBI CBJ 120.333 1.50 -9D7 CBG CBI H19 119.740 1.50 -9D7 CBJ CBI H19 119.927 1.50 -9D7 CBI CBJ CBH 119.278 1.50 -9D7 CBI CBJ CBK 120.361 1.50 -9D7 CBH CBJ CBK 120.361 1.50 -9D7 CBJ CBK OBL 117.818 1.93 -9D7 CBJ CBK OBM 117.818 1.93 -9D7 OBL CBK OBM 124.364 2.43 -9D7 ND ZN NA 90.000 6.00 -9D7 ND ZN NB 180.000 6.00 -9D7 ND ZN NC 90.000 6.00 -9D7 NA ZN NB 90.000 6.00 -9D7 NA ZN NC 180.00 6.00 -9D7 NB ZN NC 90.000 6.00 +9D7 ZN ND C1D 126.9325 5.0 +9D7 ZN ND C4D 126.9325 5.0 +9D7 ZN NC C4C 126.9325 5.0 +9D7 ZN NC C1C 126.9325 5.0 +9D7 ZN NA C1A 126.9325 5.0 +9D7 ZN NA C4A 126.9325 5.0 +9D7 ZN NB C4B 126.9325 5.0 +9D7 ZN NB C1B 126.9325 5.0 +9D7 C1A C2A C3A 108.413 3.00 +9D7 C1A C2A H1 125.330 3.00 +9D7 C3A C2A H1 126.258 1.50 +9D7 C2A C3A C4A 107.995 3.00 +9D7 C2A C3A H2 125.406 1.50 +9D7 C4A C3A H2 126.598 1.50 +9D7 CHA C1A NA 122.611 3.00 +9D7 CHA C1A C2A 128.983 3.00 +9D7 NA C1A C2A 108.406 1.50 +9D7 C1A NA C4A 106.135 1.50 +9D7 NA C4A C3A 109.051 2.03 +9D7 NA C4A CHB 122.380 3.00 +9D7 C3A C4A CHB 128.569 3.00 +9D7 C4D CHA CAI 116.754 3.00 +9D7 C4D CHA C1A 126.493 3.00 +9D7 CAI CHA C1A 116.754 3.00 +9D7 C4A CHB C1B 124.237 3.00 +9D7 C4A CHB H3 117.882 3.00 +9D7 C1B CHB H3 117.882 3.00 +9D7 C3D C4D ND 108.406 1.50 +9D7 C3D C4D CHA 128.983 3.00 +9D7 ND C4D CHA 122.611 3.00 +9D7 CAP CAI CHA 120.750 1.50 +9D7 CAP CAI CAO 118.500 1.50 +9D7 CHA CAI CAO 120.750 1.50 +9D7 C2D C3D C4D 108.413 3.00 +9D7 C2D C3D H4 126.258 1.50 +9D7 C4D C3D H4 125.330 3.00 +9D7 C4B NB C1B 106.135 1.50 +9D7 NB C1B CHB 122.380 3.00 +9D7 NB C1B C2B 109.051 2.03 +9D7 CHB C1B C2B 128.569 3.00 +9D7 C1D ND C4D 106.135 1.50 +9D7 C4C NC C1C 106.135 1.50 +9D7 CAI CAO CAW 120.559 1.50 +9D7 CAI CAO H5 119.717 1.50 +9D7 CAW CAO H5 119.724 1.50 +9D7 CAX CAP CAI 120.559 1.50 +9D7 CAX CAP H6 119.724 1.50 +9D7 CAI CAP H6 119.717 1.50 +9D7 CHC C4B NB 122.611 3.00 +9D7 CHC C4B C3B 128.983 3.00 +9D7 NB C4B C3B 108.406 1.50 +9D7 C1B C2B C3B 107.995 3.00 +9D7 C1B C2B H7 126.598 1.50 +9D7 C3B C2B H7 125.406 1.50 +9D7 C2C C1C NC 108.406 1.50 +9D7 C2C C1C CHC 128.983 3.00 +9D7 NC C1C CHC 122.611 3.00 +9D7 C2D C1D CHD 128.569 3.00 +9D7 C2D C1D ND 109.051 2.03 +9D7 CHD C1D ND 122.380 3.00 +9D7 C3D C2D C1D 107.995 3.00 +9D7 C3D C2D H8 125.406 1.50 +9D7 C1D C2D H8 126.598 1.50 +9D7 CHD C4C C3C 128.569 3.00 +9D7 CHD C4C NC 122.380 3.00 +9D7 C3C C4C NC 109.051 2.03 +9D7 CBD CAW CAO 120.230 1.50 +9D7 CBD CAW H9 119.940 1.50 +9D7 CAO CAW H9 119.830 1.50 +9D7 CAP CAX CBD 120.230 1.50 +9D7 CAP CAX H10 119.830 1.50 +9D7 CBD CAX H10 119.940 1.50 +9D7 C3C C2C C1C 108.413 3.00 +9D7 C3C C2C H11 126.258 1.50 +9D7 C1C C2C H11 125.330 3.00 +9D7 C4B C3B C2B 108.413 3.00 +9D7 C4B C3B H12 125.330 3.00 +9D7 C2B C3B H12 126.258 1.50 +9D7 C1C CHC CBE 116.754 3.00 +9D7 C1C CHC C4B 126.493 3.00 +9D7 CBE CHC C4B 116.754 3.00 +9D7 C1D CHD C4C 124.237 3.00 +9D7 C1D CHD H13 117.882 3.00 +9D7 C4C CHD H13 117.882 3.00 +9D7 C4C C3C C2C 107.995 3.00 +9D7 C4C C3C H14 126.598 1.50 +9D7 C2C C3C H14 125.406 1.50 +9D7 CAX CBD CAW 119.922 1.50 +9D7 CAX CBD H15 120.039 1.50 +9D7 CAW CBD H15 120.039 1.50 +9D7 CHC CBE CBG 120.784 1.50 +9D7 CHC CBE CBF 120.784 1.50 +9D7 CBG CBE CBF 118.431 1.50 +9D7 CBE CBF CBH 120.812 1.50 +9D7 CBE CBF H16 119.614 1.50 +9D7 CBH CBF H16 119.574 1.50 +9D7 CBE CBG CBI 120.812 1.50 +9D7 CBE CBG H17 119.614 1.50 +9D7 CBI CBG H17 119.574 1.50 +9D7 CBF CBH CBJ 120.333 1.50 +9D7 CBF CBH H18 119.740 1.50 +9D7 CBJ CBH H18 119.927 1.50 +9D7 CBG CBI CBJ 120.333 1.50 +9D7 CBG CBI H19 119.740 1.50 +9D7 CBJ CBI H19 119.927 1.50 +9D7 CBI CBJ CBH 119.278 1.50 +9D7 CBI CBJ CBK 120.361 1.50 +9D7 CBH CBJ CBK 120.361 1.50 +9D7 CBJ CBK OBL 117.818 1.93 +9D7 CBJ CBK OBM 117.818 1.93 +9D7 OBL CBK OBM 124.364 2.43 +9D7 ND ZN NA 81.78 5.0 +9D7 ND ZN NB 135.59 5.0 +9D7 ND ZN NC 81.79 5.0 +9D7 NA ZN NB 81.79 5.0 +9D7 NA ZN NC 135.59 5.0 +9D7 NB ZN NC 81.78 5.0 loop_ _chem_comp_tor.comp_id @@ -350,90 +357,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9D7 const_139 C1A C2A C3A C4A 0.000 0.0 1 -9D7 const_142 H1 C2A C3A H2 0.000 0.0 1 -9D7 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -9D7 const_sp2_sp2_4 CHA C1A C2A H1 0.000 0.0 1 -9D7 const_143 C2B C1B NB C4B 0.000 0.0 1 -9D7 const_13 C3B C4B NB C1B 0.000 0.0 1 -9D7 const_23 NB C1B C2B C3B 0.000 0.0 1 -9D7 const_26 CHB C1B C2B H7 0.000 0.0 1 -9D7 const_53 C2D C1D ND C4D 0.000 0.0 1 -9D7 const_117 C2C C1C NC C4C 0.000 0.0 1 -9D7 const_27 C3C C4C NC C1C 0.000 0.0 1 -9D7 const_71 CAI CAO CAW CBD 0.000 0.0 1 -9D7 const_74 H5 CAO CAW H9 0.000 0.0 1 -9D7 const_59 CAI CAP CAX CBD 0.000 0.0 1 -9D7 const_62 H6 CAP CAX H10 0.000 0.0 1 -9D7 const_15 C2B C3B C4B NB 0.000 0.0 1 -9D7 const_18 H12 C3B C4B CHC 0.000 0.0 1 -9D7 sp2_sp2_131 C3B C4B CHC C1C 180.000 5.0 2 -9D7 sp2_sp2_134 NB C4B CHC CBE 180.000 5.0 2 -9D7 const_19 C1B C2B C3B C4B 0.000 0.0 1 -9D7 const_22 H7 C2B C3B H12 0.000 0.0 1 -9D7 const_37 NC C1C C2C C3C 0.000 0.0 1 -9D7 const_40 CHC C1C C2C H11 0.000 0.0 1 -9D7 sp2_sp2_123 C2C C1C CHC CBE 180.000 5.0 2 -9D7 sp2_sp2_126 NC C1C CHC C4B 180.000 5.0 2 -9D7 const_49 ND C1D C2D C3D 0.000 0.0 1 -9D7 const_52 CHD C1D C2D H8 0.000 0.0 1 -9D7 sp2_sp2_95 C2D C1D CHD C4C 180.000 5.0 2 -9D7 sp2_sp2_98 ND C1D CHD H13 180.000 5.0 2 -9D7 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -9D7 const_12 H2 C3A C4A CHB 0.000 0.0 1 -9D7 sp2_sp2_99 C3C C4C CHD C1D 180.000 5.0 2 -9D7 sp2_sp2_102 NC C4C CHD H13 180.000 5.0 2 -9D7 const_29 C2C C3C C4C NC 0.000 0.0 1 -9D7 const_32 H14 C3C C4C CHD 0.000 0.0 1 -9D7 const_67 CAO CAW CBD CAX 0.000 0.0 1 -9D7 const_70 H9 CAW CBD H15 0.000 0.0 1 -9D7 const_63 CAP CAX CBD CAW 0.000 0.0 1 -9D7 const_66 H10 CAX CBD H15 0.000 0.0 1 -9D7 const_33 C1C C2C C3C C4C 0.000 0.0 1 -9D7 const_36 H11 C2C C3C H14 0.000 0.0 1 -9D7 sp2_sp2_127 CBG CBE CHC C1C 180.000 5.0 2 -9D7 sp2_sp2_130 CBF CBE CHC C4B 180.000 5.0 2 -9D7 const_sp2_sp2_5 C2A C1A NA C4A 0.000 0.0 1 -9D7 sp2_sp2_119 C2A C1A CHA C4D 180.000 5.0 2 -9D7 sp2_sp2_122 NA C1A CHA CAI 180.000 5.0 2 -9D7 const_135 CBG CBE CBF CBH 0.000 0.0 1 -9D7 const_138 CHC CBE CBF H16 0.000 0.0 1 -9D7 const_75 CBF CBE CBG CBI 0.000 0.0 1 -9D7 const_78 CHC CBE CBG H17 0.000 0.0 1 -9D7 const_91 CBE CBF CBH CBJ 0.000 0.0 1 -9D7 const_94 H16 CBF CBH H18 0.000 0.0 1 -9D7 const_79 CBE CBG CBI CBJ 0.000 0.0 1 -9D7 const_82 H17 CBG CBI H19 0.000 0.0 1 -9D7 const_87 CBF CBH CBJ CBI 0.000 0.0 1 -9D7 const_90 H18 CBH CBJ CBK 0.000 0.0 1 -9D7 const_83 CBG CBI CBJ CBH 0.000 0.0 1 -9D7 const_86 H19 CBI CBJ CBK 0.000 0.0 1 -9D7 sp2_sp2_145 CBI CBJ CBK OBL 180.000 5.0 2 -9D7 sp2_sp2_148 CBH CBJ CBK OBM 180.000 5.0 2 -9D7 const_sp2_sp2_7 C3A C4A NA C1A 0.000 0.0 1 -9D7 sp2_sp2_149 C3A C4A CHB C1B 180.000 5.0 2 -9D7 sp2_sp2_152 NA C4A CHB H3 180.000 5.0 2 -9D7 sp2_sp2_105 C3D C4D CHA CAI 180.000 5.0 2 -9D7 sp2_sp2_108 ND C4D CHA C1A 180.000 5.0 2 -9D7 sp2_sp2_109 CAP CAI CHA C4D 180.000 5.0 2 -9D7 sp2_sp2_112 CAO CAI CHA C1A 180.000 5.0 2 -9D7 sp2_sp2_153 C2B C1B CHB C4A 180.000 5.0 2 -9D7 sp2_sp2_156 NB C1B CHB H3 180.000 5.0 2 -9D7 const_103 C3D C4D ND C1D 0.000 0.0 1 -9D7 const_41 C2D C3D C4D ND 0.000 0.0 1 -9D7 const_44 H4 C3D C4D CHA 0.000 0.0 1 -9D7 const_113 CAP CAI CAO CAW 0.000 0.0 1 -9D7 const_116 CHA CAI CAO H5 0.000 0.0 1 -9D7 const_55 CAO CAI CAP CAX 0.000 0.0 1 -9D7 const_58 CHA CAI CAP H6 0.000 0.0 1 -9D7 const_45 C1D C2D C3D C4D 0.000 0.0 1 -9D7 const_48 H8 C2D C3D H4 0.000 0.0 1 +9D7 const_0 C1A C2A C3A C4A 0.000 0.0 1 +9D7 const_1 CHA C1A C2A C3A 180.000 0.0 1 +9D7 const_2 CHB C1B NB C4B 180.000 0.0 1 +9D7 const_3 CHC C4B NB C1B 180.000 0.0 1 +9D7 const_4 CHB C1B C2B C3B 180.000 0.0 1 +9D7 const_5 CHD C1D ND C4D 180.000 0.0 1 +9D7 const_6 CHC C1C NC C4C 180.000 0.0 1 +9D7 const_7 CHD C4C NC C1C 180.000 0.0 1 +9D7 const_8 CAI CAO CAW CBD 0.000 0.0 1 +9D7 const_9 CAI CAP CAX CBD 0.000 0.0 1 +9D7 const_10 C2B C3B C4B CHC 180.000 0.0 1 +9D7 sp2_sp2_1 NB C4B CHC C1C 0.000 5.0 2 +9D7 const_11 C1B C2B C3B C4B 0.000 0.0 1 +9D7 const_12 CHC C1C C2C C3C 180.000 0.0 1 +9D7 sp2_sp2_2 C2C C1C CHC CBE 180.000 5.0 2 +9D7 const_13 CHD C1D C2D C3D 180.000 0.0 1 +9D7 sp2_sp2_3 C2D C1D CHD C4C 180.000 5.0 2 +9D7 const_14 C2A C3A C4A CHB 180.000 0.0 1 +9D7 sp2_sp2_4 C3C C4C CHD C1D 180.000 5.0 2 +9D7 const_15 C2C C3C C4C CHD 180.000 0.0 1 +9D7 const_16 CAO CAW CBD CAX 0.000 0.0 1 +9D7 const_17 CAP CAX CBD CAW 0.000 0.0 1 +9D7 const_18 C1C C2C C3C C4C 0.000 0.0 1 +9D7 sp2_sp2_5 CBG CBE CHC C1C 180.000 5.0 2 +9D7 const_19 CHA C1A NA C4A 180.000 0.0 1 +9D7 sp2_sp2_6 NA C1A CHA C4D 0.000 5.0 2 +9D7 const_20 CHC CBE CBF CBH 180.000 0.0 1 +9D7 const_21 CHC CBE CBG CBI 180.000 0.0 1 +9D7 const_22 CBE CBF CBH CBJ 0.000 0.0 1 +9D7 const_23 CBE CBG CBI CBJ 0.000 0.0 1 +9D7 const_24 CBF CBH CBJ CBK 180.000 0.0 1 +9D7 const_25 CBG CBI CBJ CBK 180.000 0.0 1 +9D7 sp2_sp2_7 CBI CBJ CBK OBL 180.000 5.0 2 +9D7 const_26 CHB C4A NA C1A 180.000 0.0 1 +9D7 sp2_sp2_8 NA C4A CHB C1B 0.000 5.0 2 +9D7 sp2_sp2_9 C3D C4D CHA CAI 180.000 5.0 2 +9D7 sp2_sp2_10 CAP CAI CHA C4D 180.000 5.0 2 +9D7 sp2_sp2_11 NB C1B CHB C4A 0.000 5.0 2 +9D7 const_27 CHA C4D ND C1D 180.000 0.0 1 +9D7 const_28 C2D C3D C4D CHA 180.000 0.0 1 +9D7 const_29 CHA CAI CAO CAW 180.000 0.0 1 +9D7 const_30 CHA CAI CAP CAX 180.000 0.0 1 +9D7 const_31 C1D C2D C3D C4D 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +9D7 plan-12 ZN 0.060 +9D7 plan-12 ND 0.060 +9D7 plan-12 C1D 0.060 +9D7 plan-12 C4D 0.060 +9D7 plan-13 ZN 0.060 +9D7 plan-13 NC 0.060 +9D7 plan-13 C4C 0.060 +9D7 plan-13 C1C 0.060 +9D7 plan-14 ZN 0.060 +9D7 plan-14 NA 0.060 +9D7 plan-14 C1A 0.060 +9D7 plan-14 C4A 0.060 +9D7 plan-15 ZN 0.060 +9D7 plan-15 NB 0.060 +9D7 plan-15 C4B 0.060 +9D7 plan-15 C1B 0.060 9D7 plan-1 C1A 0.020 9D7 plan-1 C2A 0.020 9D7 plan-1 C3A 0.020 @@ -558,14 +546,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9D7 acedrg 290 "dictionary generator" -9D7 acedrg_database 12 "data source" -9D7 rdkit 2019.09.1 "Chemoinformatics tool" -9D7 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9D7 servalcat 0.4.62 'optimization tool' +9D7 acedrg 311 'dictionary generator' +9D7 'acedrg_database' 12 'data source' +9D7 rdkit 2019.09.1 'Chemoinformatics tool' +9D7 servalcat 0.4.93 'optimization tool' +9D7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9F0.cif b/9/9F0.cif new file mode 100644 index 0000000000..9fe366f5dc --- /dev/null +++ b/9/9F0.cif @@ -0,0 +1,908 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9F0 9F0 . NON-POLYMER 121 58 . + +data_comp_9F0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9F0 PT1 PT1 PT PT 0.00 -24.488 6.555 -7.749 +9F0 PT3 PT3 PT PT 0.00 -25.550 -11.834 -6.412 +9F0 PT2 PT2 PT PT 0.00 -24.649 -1.433 8.871 +9F0 C2 C2 C CR6 0 -24.976 -2.165 -0.306 +9F0 C3 C3 C CR6 0 -25.031 -3.555 -2.369 +9F0 C4 C4 C CR6 0 -24.953 -1.037 -2.539 +9F0 C5 C5 C CR16 0 -24.322 -3.846 -3.533 +9F0 C7 C7 C CR6 0 -25.260 -6.094 -3.656 +9F0 C8 C8 C CR16 0 -26.013 -5.760 -2.525 +9F0 C10 C10 C CR16 0 -24.025 -0.028 -2.286 +9F0 C12 C12 C CR6 0 -24.827 1.311 -4.160 +9F0 C14 C14 C CR16 0 -25.751 -0.894 -3.672 +9F0 C21 C21 C CR6 0 -24.843 -1.809 4.038 +9F0 C22 C22 C CR6 0 -24.752 2.550 -5.017 +9F0 C23 C23 C CR16 0 -25.978 -8.544 -3.731 +9F0 C24 C24 C CR16 0 -26.053 -9.761 -4.379 +9F0 C27 C27 C CR16 0 -24.851 -7.706 -5.598 +9F0 C28 C28 C CR16 0 -24.143 3.719 -4.584 +9F0 N30 N30 N NRD6 1 -24.645 4.898 -6.603 +9F0 C32 C32 C CR16 0 -25.331 2.629 -6.275 +9F0 C34 C34 C CR16 0 -25.259 -0.632 6.094 +9F0 N41 N41 N N32 1 -22.681 -0.964 8.787 +9F0 C50 C50 C CH2 0 -22.209 -0.813 10.172 +9F0 C51 C51 C CH2 0 -23.341 -0.362 11.067 +9F0 N49 N49 N N31 1 -24.511 -1.236 10.862 +9F0 C52 C52 C CH2 0 -25.834 -0.739 11.284 +9F0 C53 C53 C CH2 0 -26.918 -1.522 10.580 +9F0 N42 N42 N N32 1 -26.650 -1.571 9.135 +9F0 N35 N35 N NRD6 1 -24.787 -1.606 6.864 +9F0 C36 C36 C CR16 0 -24.355 -2.686 6.224 +9F0 C37 C37 C CR16 0 -24.374 -2.830 4.851 +9F0 C33 C33 C CR16 0 -25.318 -0.696 4.716 +9F0 C17 C17 C CR6 0 -24.897 -1.934 2.537 +9F0 C18 C18 C CR16 0 -25.704 -1.109 1.743 +9F0 C19 C19 C CR16 0 -25.730 -1.202 0.364 +9F0 C16 C16 C CR16 0 -24.090 -2.839 1.839 +9F0 C15 C15 C CR16 0 -24.113 -2.943 0.462 +9F0 N1 N1 N NH0 0 -24.957 -2.248 -1.750 +9F0 C13 C13 C CR16 0 -25.703 0.255 -4.440 +9F0 C11 C11 C CR16 0 -23.980 1.114 -3.062 +9F0 C31 C31 C CR16 0 -25.246 3.790 -7.019 +9F0 C29 C29 C CR16 0 -24.106 4.838 -5.392 +9F0 N47 N47 N N32 1 -22.474 6.398 -7.872 +9F0 C60 C60 C CH2 0 -21.989 7.555 -8.641 +9F0 C61 C61 C CH2 0 -23.050 8.023 -9.611 +9F0 N46 N46 N N31 1 -24.330 8.193 -8.898 +9F0 C59 C59 C CH2 0 -25.571 8.223 -9.693 +9F0 C58 C58 C CH2 0 -26.752 7.918 -8.801 +9F0 N48 N48 N N32 1 -26.489 6.706 -8.010 +9F0 C9 C9 C CR16 0 -25.920 -4.526 -1.909 +9F0 C6 C6 C CR16 0 -24.417 -5.084 -4.138 +9F0 C20 C20 C CR6 0 -25.380 -7.451 -4.341 +9F0 C26 C26 C CR16 0 -24.972 -8.954 -6.175 +9F0 N25 N25 N NRD6 1 -25.557 -9.991 -5.588 +9F0 N43 N43 N N32 1 -23.881 -12.375 -5.402 +9F0 C57 C57 C CH2 0 -23.529 -13.736 -5.838 +9F0 C56 C56 C CH2 0 -24.770 -14.490 -6.260 +9F0 N45 N45 N N31 1 -25.546 -13.673 -7.212 +9F0 C55 C55 C CH2 0 -26.970 -14.000 -7.411 +9F0 C54 C54 C CH2 0 -27.684 -12.811 -8.012 +9F0 N44 N44 N N32 1 -27.378 -11.595 -7.244 +9F0 H5 H5 H H 0 -23.719 -3.211 -3.878 +9F0 H8 H8 H H 0 -26.606 -6.390 -2.156 +9F0 H10 H10 H H 0 -23.448 -0.105 -1.546 +9F0 H14 H14 H H 0 -26.381 -1.562 -3.882 +9F0 H23 H23 H H 0 -26.353 -8.466 -2.871 +9F0 H24 H24 H H 0 -26.477 -10.477 -3.933 +9F0 H27 H27 H H 0 -24.426 -7.022 -6.086 +9F0 H28 H28 H H 0 -23.735 3.761 -3.736 +9F0 H32 H32 H H 0 -25.765 1.883 -6.650 +9F0 H34 H34 H H 0 -25.574 0.150 6.518 +9F0 H9X H9X H H 0 -22.643 -0.193 8.361 +9F0 H41 H41 H H 0 -22.208 -1.563 8.347 +9F0 H50 H50 H H 0 -21.481 -0.153 10.199 +9F0 H9L H9L H H 0 -21.856 -1.673 10.492 +9F0 H51 H51 H H 0 -23.568 0.567 10.849 +9F0 H9M H9M H H 0 -23.061 -0.398 12.004 +9F0 H49 H49 H H 0 -24.351 -2.049 11.292 +9F0 H9N H9N H H 0 -25.928 -0.834 12.254 +9F0 H52 H52 H H 0 -25.928 0.211 11.058 +9F0 H9O H9O H H 0 -26.953 -2.437 10.939 +9F0 H53 H53 H H 0 -27.790 -1.097 10.737 +9F0 H9Y H9Y H H 0 -27.018 -2.285 8.773 +9F0 H42 H42 H H 0 -27.010 -0.869 8.744 +9F0 H36 H36 H H 0 -24.015 -3.398 6.742 +9F0 H37 H37 H H 0 -24.047 -3.629 4.475 +9F0 H33 H33 H H 0 -25.655 0.045 4.242 +9F0 H18 H18 H H 0 -26.270 -0.479 2.152 +9F0 H19 H19 H H 0 -26.317 -0.650 -0.123 +9F0 H16 H16 H H 0 -23.513 -3.411 2.314 +9F0 H15 H15 H H 0 -23.565 -3.582 0.040 +9F0 H13 H13 H H 0 -26.298 0.323 -5.165 +9F0 H11 H11 H H 0 -23.358 1.779 -2.828 +9F0 H31 H31 H H 0 -25.640 3.798 -7.877 +9F0 H29 H29 H H 0 -23.672 5.610 -5.064 +9F0 H91 H91 H H 0 -22.326 5.649 -8.314 +9F0 H47 H47 H H 0 -22.088 6.350 -7.082 +9F0 H9V H9V H H 0 -21.759 8.284 -8.023 +9F0 H60 H60 H H 0 -21.177 7.303 -9.134 +9F0 H9W H9W H H 0 -22.782 8.873 -10.016 +9F0 H61 H61 H H 0 -23.145 7.358 -10.325 +9F0 H46 H46 H H 0 -24.285 8.978 -8.394 +9F0 H59 H59 H H 0 -25.531 7.555 -10.410 +9F0 H9U H9U H H 0 -25.680 9.105 -10.103 +9F0 H58 H58 H H 0 -27.557 7.783 -9.349 +9F0 H9T H9T H H 0 -26.916 8.675 -8.196 +9F0 H48 H48 H H 0 -26.955 6.714 -7.262 +9F0 H92 H92 H H 0 -26.744 5.995 -8.464 +9F0 H9 H9 H H 0 -26.438 -4.356 -1.141 +9F0 H6 H6 H H 0 -23.883 -5.245 -4.894 +9F0 H26 H26 H H 0 -24.610 -9.083 -7.038 +9F0 H43 H43 H H 0 -24.112 -12.373 -4.552 +9F0 H9Z H9Z H H 0 -23.213 -11.814 -5.524 +9F0 H9S H9S H H 0 -22.900 -13.685 -6.592 +9F0 H57 H57 H H 0 -23.087 -14.211 -5.101 +9F0 H9R H9R H H 0 -24.520 -15.338 -6.680 +9F0 H56 H56 H H 0 -25.308 -14.688 -5.465 +9F0 H45 H45 H H 0 -25.117 -13.701 -8.041 +9F0 H9Q H9Q H H 0 -27.050 -14.774 -8.005 +9F0 H55 H55 H H 0 -27.390 -14.225 -6.555 +9F0 H54 H54 H H 0 -28.655 -12.968 -8.004 +9F0 H9P H9P H H 0 -27.400 -12.690 -8.946 +9F0 H44 H44 H H 0 -27.460 -10.878 -7.749 +9F0 H90 H90 H H 0 -27.953 -11.511 -6.582 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9F0 C2 C[6a](C[6a]C[6a]H)2(NC[6a]2){1|C<3>,2|H<1>} +9F0 C3 C[6a](C[6a]C[6a]H)2(NC[6a]2){1|C<3>,2|H<1>} +9F0 C4 C[6a](C[6a]C[6a]H)2(NC[6a]2){1|C<3>,2|H<1>} +9F0 C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +9F0 C8 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C12 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +9F0 C14 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C21 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +9F0 C22 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +9F0 C23 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 C27 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C28 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 N30 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +9F0 C32 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C34 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 N41 N(CCHH)(H)2 +9F0 C50 C(CHHN)(NHH)(H)2 +9F0 C51 C(CHHN)(NCH)(H)2 +9F0 N49 N(CCHH)2(H) +9F0 C52 C(CHHN)(NCH)(H)2 +9F0 C53 C(CHHN)(NHH)(H)2 +9F0 N42 N(CCHH)(H)2 +9F0 N35 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +9F0 C36 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 C37 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C33 C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(H){1|H<1>,3|C<3>} +9F0 C17 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{3|C<3>,4|H<1>} +9F0 C18 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C16 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 N1 N(C[6a]C[6a]2)3 +9F0 C13 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C11 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C31 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 N47 N(CCHH)(H)2 +9F0 C60 C(CHHN)(NHH)(H)2 +9F0 C61 C(CHHN)(NCH)(H)2 +9F0 N46 N(CCHH)2(H) +9F0 C59 C(CHHN)(NCH)(H)2 +9F0 C58 C(CHHN)(NHH)(H)2 +9F0 N48 N(CCHH)(H)2 +9F0 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>} +9F0 C6 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +9F0 C20 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)2{1|N<2>,2|C<3>,4|H<1>} +9F0 C26 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +9F0 N25 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0.979 0.0178 +9F0 C53 H9O SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C53 H53 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 N42 H9Y SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N42 H42 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C36 H36 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 C37 H37 SINGLE n 1.085 0.0150 0.946 0.0200 +9F0 C33 H33 SINGLE n 1.085 0.0150 0.946 0.0200 +9F0 C18 H18 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C19 H19 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C16 H16 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C15 H15 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C13 H13 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C11 H11 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C31 H31 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 C29 H29 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 N47 H91 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N47 H47 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C60 H9V SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C60 H60 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C61 H9W SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C61 H61 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 N46 H46 SINGLE n 1.018 0.0520 0.927 0.0200 +9F0 C59 H59 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C59 H9U SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C58 H58 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C58 H9T SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 N48 H48 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N48 H92 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C9 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +9F0 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0149 +9F0 C26 H26 SINGLE n 1.085 0.0150 0.944 0.0200 +9F0 N43 H43 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N43 H9Z SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 C57 H9S SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C57 H57 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C56 H9R SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C56 H56 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 N45 H45 SINGLE n 1.018 0.0520 0.927 0.0200 +9F0 C55 H9Q SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C55 H55 SINGLE n 1.092 0.0100 0.979 0.0178 +9F0 C54 H54 SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 C54 H9P SINGLE n 1.092 0.0100 0.983 0.0200 +9F0 N44 H44 SINGLE n 1.018 0.0520 0.881 0.0200 +9F0 N44 H90 SINGLE n 1.018 0.0520 0.881 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9F0 PT1 N46 C59 109.47 5.0 +9F0 PT1 N46 C61 109.47 5.0 +9F0 PT1 N46 H46 109.47 5.0 +9F0 PT1 N48 C58 109.47 5.0 +9F0 PT1 N48 H48 109.47 5.0 +9F0 PT1 N48 H92 109.47 5.0 +9F0 PT1 N47 C60 109.47 5.0 +9F0 PT1 N47 H91 109.47 5.0 +9F0 PT1 N47 H47 109.47 5.0 +9F0 PT1 N30 C31 121.6650 5.0 +9F0 PT1 N30 C29 121.6650 5.0 +9F0 PT3 N44 C54 109.47 5.0 +9F0 PT3 N44 H44 109.47 5.0 +9F0 PT3 N44 H90 109.47 5.0 +9F0 PT3 N45 C55 109.47 5.0 +9F0 PT3 N45 C56 109.47 5.0 +9F0 PT3 N45 H45 109.47 5.0 +9F0 PT3 N43 C57 109.47 5.0 +9F0 PT3 N43 H43 109.47 5.0 +9F0 PT3 N43 H9Z 109.47 5.0 +9F0 PT3 N25 C26 121.6650 5.0 +9F0 PT3 N25 C24 121.6650 5.0 +9F0 PT2 N35 C34 121.6650 5.0 +9F0 PT2 N35 C36 121.6650 5.0 +9F0 PT2 N41 C50 109.47 5.0 +9F0 PT2 N41 H9X 109.47 5.0 +9F0 PT2 N41 H41 109.47 5.0 +9F0 PT2 N42 C53 109.47 5.0 +9F0 PT2 N42 H9Y 109.47 5.0 +9F0 PT2 N42 H42 109.47 5.0 +9F0 PT2 N49 C51 109.47 5.0 +9F0 PT2 N49 C52 109.47 5.0 +9F0 PT2 N49 H49 109.47 5.0 +9F0 N1 C2 C19 120.660 1.50 +9F0 N1 C2 C15 120.660 1.50 +9F0 C19 C2 C15 118.680 1.50 +9F0 C5 C3 C9 118.680 1.50 +9F0 C5 C3 N1 120.660 1.50 +9F0 C9 C3 N1 120.660 1.50 +9F0 C14 C4 C10 118.680 1.50 +9F0 C14 C4 N1 120.660 1.50 +9F0 C10 C4 N1 120.660 1.50 +9F0 C6 C5 C3 120.442 1.50 +9F0 C6 C5 H5 119.846 1.50 +9F0 C3 C5 H5 119.712 1.50 +9F0 C20 C7 C6 121.202 1.50 +9F0 C20 C7 C8 121.202 1.50 +9F0 C6 C7 C8 117.597 1.50 +9F0 C7 C8 C9 121.420 1.50 +9F0 C7 C8 H8 119.441 1.50 +9F0 C9 C8 H8 119.139 1.50 +9F0 C11 C10 C4 120.442 1.50 +9F0 C11 C10 H10 119.846 1.50 +9F0 C4 C10 H10 119.712 1.50 +9F0 C22 C12 C13 121.202 1.50 +9F0 C22 C12 C11 121.202 1.50 +9F0 C13 C12 C11 117.597 1.50 +9F0 C13 C14 C4 120.442 1.50 +9F0 C13 C14 H14 119.846 1.50 +9F0 C4 C14 H14 119.712 1.50 +9F0 C17 C21 C33 121.674 1.50 +9F0 C17 C21 C37 121.674 1.50 +9F0 C33 C21 C37 116.652 1.51 +9F0 C32 C22 C28 116.652 1.51 +9F0 C32 C22 C12 121.674 1.50 +9F0 C28 C22 C12 121.674 1.50 +9F0 C20 C23 C24 119.648 1.50 +9F0 C20 C23 H23 120.311 1.50 +9F0 C24 C23 H23 120.042 1.50 +9F0 N25 C24 C23 123.691 1.50 +9F0 N25 C24 H24 117.991 1.50 +9F0 C23 C24 H24 118.318 1.65 +9F0 C26 C27 C20 119.648 1.50 +9F0 C26 C27 H27 120.042 1.50 +9F0 C20 C27 H27 120.311 1.50 +9F0 C29 C28 C22 119.648 1.50 +9F0 C29 C28 H28 120.042 1.50 +9F0 C22 C28 H28 120.311 1.50 +9F0 C31 N30 C29 116.670 2.24 +9F0 C31 C32 C22 119.648 1.50 +9F0 C31 C32 H32 120.042 1.50 +9F0 C22 C32 H32 120.311 1.50 +9F0 C33 C34 N35 123.691 1.50 +9F0 C33 C34 H34 118.318 1.65 +9F0 N35 C34 H34 117.991 1.50 +9F0 C50 N41 H9X 110.354 3.00 +9F0 C50 N41 H41 110.354 3.00 +9F0 H9X N41 H41 108.079 3.00 +9F0 N41 C50 C51 110.579 3.00 +9F0 N41 C50 H50 109.017 2.84 +9F0 N41 C50 H9L 109.017 2.84 +9F0 C51 C50 H50 109.610 1.50 +9F0 C51 C50 H9L 109.610 1.50 +9F0 H50 C50 H9L 107.773 2.83 +9F0 C50 C51 N49 111.808 3.00 +9F0 C50 C51 H51 108.842 3.00 +9F0 C50 C51 H9M 108.842 3.00 +9F0 N49 C51 H51 109.389 1.62 +9F0 N49 C51 H9M 109.389 1.62 +9F0 H51 C51 H9M 107.969 1.50 +9F0 C51 N49 C52 113.957 2.11 +9F0 C51 N49 H49 108.825 3.00 +9F0 C52 N49 H49 108.825 3.00 +9F0 C53 C52 N49 111.808 3.00 +9F0 C53 C52 H9N 108.842 3.00 +9F0 C53 C52 H52 108.842 3.00 +9F0 N49 C52 H9N 109.389 1.62 +9F0 N49 C52 H52 109.389 1.62 +9F0 H9N C52 H52 107.969 1.50 +9F0 N42 C53 C52 110.579 3.00 +9F0 N42 C53 H9O 109.017 2.84 +9F0 N42 C53 H53 109.017 2.84 +9F0 C52 C53 H9O 109.610 1.50 +9F0 C52 C53 H53 109.610 1.50 +9F0 H9O C53 H53 107.773 2.83 +9F0 C53 N42 H9Y 110.354 3.00 +9F0 C53 N42 H42 110.354 3.00 +9F0 H9Y N42 H42 108.079 3.00 +9F0 C34 N35 C36 116.670 2.24 +9F0 C37 C36 N35 123.691 1.50 +9F0 C37 C36 H36 118.318 1.65 +9F0 N35 C36 H36 117.991 1.50 +9F0 C21 C37 C36 119.648 1.50 +9F0 C21 C37 H37 120.311 1.50 +9F0 C36 C37 H37 120.042 1.50 +9F0 C21 C33 C34 119.648 1.50 +9F0 C21 C33 H33 120.311 1.50 +9F0 C34 C33 H33 120.042 1.50 +9F0 C18 C17 C16 117.597 1.50 +9F0 C18 C17 C21 121.202 1.50 +9F0 C16 C17 C21 121.202 1.50 +9F0 C19 C18 C17 121.420 1.50 +9F0 C19 C18 H18 119.139 1.50 +9F0 C17 C18 H18 119.441 1.50 +9F0 C2 C19 C18 120.442 1.50 +9F0 C2 C19 H19 119.712 1.50 +9F0 C18 C19 H19 119.846 1.50 +9F0 C15 C16 C17 121.420 1.50 +9F0 C15 C16 H16 119.139 1.50 +9F0 C17 C16 H16 119.441 1.50 +9F0 C2 C15 C16 120.442 1.50 +9F0 C2 C15 H15 119.712 1.50 +9F0 C16 C15 H15 119.846 1.50 +9F0 C4 N1 C3 120.000 3.00 +9F0 C4 N1 C2 120.000 3.00 +9F0 C3 N1 C2 120.000 3.00 +9F0 C12 C13 C14 121.420 1.50 +9F0 C12 C13 H13 119.441 1.50 +9F0 C14 C13 H13 119.139 1.50 +9F0 C12 C11 C10 121.420 1.50 +9F0 C12 C11 H11 119.441 1.50 +9F0 C10 C11 H11 119.139 1.50 +9F0 N30 C31 C32 123.691 1.50 +9F0 N30 C31 H31 117.991 1.50 +9F0 C32 C31 H31 118.318 1.65 +9F0 N30 C29 C28 123.691 1.50 +9F0 N30 C29 H29 117.991 1.50 +9F0 C28 C29 H29 118.318 1.65 +9F0 C60 N47 H91 110.354 3.00 +9F0 C60 N47 H47 110.354 3.00 +9F0 H91 N47 H47 108.079 3.00 +9F0 C61 C60 N47 110.579 3.00 +9F0 C61 C60 H9V 109.610 1.50 +9F0 C61 C60 H60 109.610 1.50 +9F0 N47 C60 H9V 109.017 2.84 +9F0 N47 C60 H60 109.017 2.84 +9F0 H9V C60 H60 107.773 2.83 +9F0 N46 C61 C60 111.808 3.00 +9F0 N46 C61 H9W 109.389 1.62 +9F0 N46 C61 H61 109.389 1.62 +9F0 C60 C61 H9W 108.842 3.00 +9F0 C60 C61 H61 108.842 3.00 +9F0 H9W C61 H61 107.969 1.50 +9F0 C59 N46 C61 113.957 2.11 +9F0 C59 N46 H46 108.825 3.00 +9F0 C61 N46 H46 108.825 3.00 +9F0 N46 C59 C58 111.808 3.00 +9F0 N46 C59 H59 109.389 1.62 +9F0 N46 C59 H9U 109.389 1.62 +9F0 C58 C59 H59 108.842 3.00 +9F0 C58 C59 H9U 108.842 3.00 +9F0 H59 C59 H9U 107.969 1.50 +9F0 C59 C58 N48 110.579 3.00 +9F0 C59 C58 H58 109.610 1.50 +9F0 C59 C58 H9T 109.610 1.50 +9F0 N48 C58 H58 109.017 2.84 +9F0 N48 C58 H9T 109.017 2.84 +9F0 H58 C58 H9T 107.773 2.83 +9F0 C58 N48 H48 110.354 3.00 +9F0 C58 N48 H92 110.354 3.00 +9F0 H48 N48 H92 108.079 3.00 +9F0 C8 C9 C3 120.442 1.50 +9F0 C8 C9 H9 119.846 1.50 +9F0 C3 C9 H9 119.712 1.50 +9F0 C7 C6 C5 121.420 1.50 +9F0 C7 C6 H6 119.441 1.50 +9F0 C5 C6 H6 119.139 1.50 +9F0 C27 C20 C7 121.674 1.50 +9F0 C27 C20 C23 116.652 1.51 +9F0 C7 C20 C23 121.674 1.50 +9F0 C27 C26 N25 123.691 1.50 +9F0 C27 C26 H26 118.318 1.65 +9F0 N25 C26 H26 117.991 1.50 +9F0 C26 N25 C24 116.670 2.24 +9F0 C57 N43 H43 110.354 3.00 +9F0 C57 N43 H9Z 110.354 3.00 +9F0 H43 N43 H9Z 108.079 3.00 +9F0 C56 C57 N43 110.579 3.00 +9F0 C56 C57 H9S 109.610 1.50 +9F0 C56 C57 H57 109.610 1.50 +9F0 N43 C57 H9S 109.017 2.84 +9F0 N43 C57 H57 109.017 2.84 +9F0 H9S C57 H57 107.773 2.83 +9F0 N45 C56 C57 111.808 3.00 +9F0 N45 C56 H9R 109.389 1.62 +9F0 N45 C56 H56 109.389 1.62 +9F0 C57 C56 H9R 108.842 3.00 +9F0 C57 C56 H56 108.842 3.00 +9F0 H9R C56 H56 107.969 1.50 +9F0 C55 N45 C56 113.957 2.11 +9F0 C55 N45 H45 108.825 3.00 +9F0 C56 N45 H45 108.825 3.00 +9F0 C54 C55 N45 111.808 3.00 +9F0 C54 C55 H9Q 108.842 3.00 +9F0 C54 C55 H55 108.842 3.00 +9F0 N45 C55 H9Q 109.389 1.62 +9F0 N45 C55 H55 109.389 1.62 +9F0 H9Q C55 H55 107.969 1.50 +9F0 C55 C54 N44 110.579 3.00 +9F0 C55 C54 H54 109.610 1.50 +9F0 C55 C54 H9P 109.610 1.50 +9F0 N44 C54 H54 109.017 2.84 +9F0 N44 C54 H9P 109.017 2.84 +9F0 H54 C54 H9P 107.773 2.83 +9F0 C54 N44 H44 110.354 3.00 +9F0 C54 N44 H90 110.354 3.00 +9F0 H44 N44 H90 108.079 3.00 +9F0 N47 PT1 N46 90.01 6.28 +9F0 N47 PT1 N48 180.0 5.03 +9F0 N47 PT1 N30 90.01 6.28 +9F0 N46 PT1 N48 90.01 6.28 +9F0 N46 PT1 N30 180.0 5.03 +9F0 N48 PT1 N30 90.01 6.28 +9F0 N41 PT2 N49 90.01 6.28 +9F0 N41 PT2 N42 180.0 5.03 +9F0 N41 PT2 N35 90.01 6.28 +9F0 N49 PT2 N42 90.01 6.28 +9F0 N49 PT2 N35 180.0 5.03 +9F0 N42 PT2 N35 90.01 6.28 +9F0 N44 PT3 N25 90.01 6.28 +9F0 N44 PT3 N45 90.01 6.28 +9F0 N44 PT3 N43 180.0 5.03 +9F0 N25 PT3 N45 180.0 5.03 +9F0 N25 PT3 N43 90.01 6.28 +9F0 N45 PT3 N43 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9F0 const_0 C18 C19 C2 N1 180.000 0.0 1 +9F0 const_1 C16 C15 C2 N1 180.000 0.0 1 +9F0 sp2_sp2_1 C19 C2 N1 C4 180.000 5.0 2 +9F0 const_2 C32 C22 C28 C29 0.000 0.0 1 +9F0 const_3 C28 C22 C32 C31 0.000 0.0 1 +9F0 const_4 C20 C23 C24 N25 0.000 0.0 1 +9F0 const_5 C27 C20 C23 C24 0.000 0.0 1 +9F0 const_6 C23 C24 N25 C26 0.000 0.0 1 +9F0 const_7 C7 C20 C27 C26 180.000 0.0 1 +9F0 const_8 N25 C26 C27 C20 0.000 0.0 1 +9F0 const_9 C22 C28 C29 N30 0.000 0.0 1 +9F0 const_10 C32 C31 N30 C29 0.000 0.0 1 +9F0 const_11 C28 C29 N30 C31 0.000 0.0 1 +9F0 const_12 N30 C31 C32 C22 0.000 0.0 1 +9F0 const_13 C33 C34 N35 C36 0.000 0.0 1 +9F0 const_14 C21 C33 C34 N35 0.000 0.0 1 +9F0 sp3_sp3_1 C51 C50 N41 H9X 180.000 10.0 3 +9F0 sp3_sp3_2 N41 C50 C51 N49 180.000 10.0 3 +9F0 const_15 N1 C3 C5 C6 180.000 0.0 1 +9F0 sp2_sp2_2 C5 C3 N1 C4 180.000 5.0 2 +9F0 const_16 N1 C3 C9 C8 180.000 0.0 1 +9F0 sp3_sp3_3 C50 C51 N49 C52 -60.000 10.0 3 +9F0 sp3_sp3_4 C53 C52 N49 C51 180.000 10.0 3 +9F0 sp3_sp3_5 N49 C52 C53 N42 180.000 10.0 3 +9F0 sp3_sp3_6 C52 C53 N42 H9Y 180.000 10.0 3 +9F0 const_17 C37 C36 N35 C34 0.000 0.0 1 +9F0 const_18 N35 C36 C37 C21 0.000 0.0 1 +9F0 const_19 C16 C17 C18 C19 0.000 0.0 1 +9F0 const_20 C15 C16 C17 C18 0.000 0.0 1 +9F0 sp2_sp2_3 C14 C4 N1 C3 180.000 5.0 2 +9F0 const_21 C11 C10 C4 N1 180.000 0.0 1 +9F0 const_22 C13 C14 C4 N1 180.000 0.0 1 +9F0 const_23 C17 C18 C19 C2 0.000 0.0 1 +9F0 const_24 C2 C15 C16 C17 0.000 0.0 1 +9F0 sp3_sp3_7 C61 C60 N47 H91 180.000 10.0 3 +9F0 const_25 C3 C5 C6 C7 0.000 0.0 1 +9F0 sp3_sp3_8 N47 C60 C61 N46 180.000 10.0 3 +9F0 sp3_sp3_9 C60 C61 N46 C59 180.000 10.0 3 +9F0 sp3_sp3_10 C58 C59 N46 C61 -60.000 10.0 3 +9F0 sp3_sp3_11 N48 C58 C59 N46 180.000 10.0 3 +9F0 sp3_sp3_12 C59 C58 N48 H48 180.000 10.0 3 +9F0 const_26 C27 C26 N25 C24 0.000 0.0 1 +9F0 const_27 C5 C6 C7 C20 180.000 0.0 1 +9F0 sp2_sp2_4 C27 C20 C7 C6 180.000 5.0 2 +9F0 const_28 C20 C7 C8 C9 180.000 0.0 1 +9F0 sp3_sp3_13 C56 C57 N43 H43 180.000 10.0 3 +9F0 sp3_sp3_14 N45 C56 C57 N43 180.000 10.0 3 +9F0 sp3_sp3_15 C57 C56 N45 C55 180.000 10.0 3 +9F0 sp3_sp3_16 C54 C55 N45 C56 -60.000 10.0 3 +9F0 sp3_sp3_17 N44 C54 C55 N45 180.000 10.0 3 +9F0 sp3_sp3_18 C55 C54 N44 H44 180.000 10.0 3 +9F0 const_29 C7 C8 C9 C3 0.000 0.0 1 +9F0 const_30 C4 C10 C11 C12 0.000 0.0 1 +9F0 sp2_sp2_5 C13 C12 C22 C32 180.000 5.0 2 +9F0 const_31 C22 C12 C13 C14 180.000 0.0 1 +9F0 const_32 C10 C11 C12 C22 180.000 0.0 1 +9F0 const_33 C12 C13 C14 C4 0.000 0.0 1 +9F0 const_34 C17 C21 C37 C36 180.000 0.0 1 +9F0 const_35 C17 C21 C33 C34 180.000 0.0 1 +9F0 sp2_sp2_6 C18 C17 C21 C33 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9F0 chir_1 N49 C51 C52 H49 both +9F0 chir_2 N46 C59 C61 H46 both +9F0 chir_3 N45 C55 C56 H45 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9F0 plan-8 PT1 0.060 +9F0 plan-8 N30 0.060 +9F0 plan-8 C31 0.060 +9F0 plan-8 C29 0.060 +9F0 plan-9 PT3 0.060 +9F0 plan-9 N25 0.060 +9F0 plan-9 C26 0.060 +9F0 plan-9 C24 0.060 +9F0 plan-10 PT2 0.060 +9F0 plan-10 N35 0.060 +9F0 plan-10 C34 0.060 +9F0 plan-10 C36 0.060 +9F0 plan-1 C15 0.020 +9F0 plan-1 C16 0.020 +9F0 plan-1 C17 0.020 +9F0 plan-1 C18 0.020 +9F0 plan-1 C19 0.020 +9F0 plan-1 C2 0.020 +9F0 plan-1 C21 0.020 +9F0 plan-1 H15 0.020 +9F0 plan-1 H16 0.020 +9F0 plan-1 H18 0.020 +9F0 plan-1 H19 0.020 +9F0 plan-1 N1 0.020 +9F0 plan-2 C12 0.020 +9F0 plan-2 C22 0.020 +9F0 plan-2 C28 0.020 +9F0 plan-2 C29 0.020 +9F0 plan-2 C31 0.020 +9F0 plan-2 C32 0.020 +9F0 plan-2 H28 0.020 +9F0 plan-2 H29 0.020 +9F0 plan-2 H31 0.020 +9F0 plan-2 H32 0.020 +9F0 plan-2 N30 0.020 +9F0 plan-3 C20 0.020 +9F0 plan-3 C23 0.020 +9F0 plan-3 C24 0.020 +9F0 plan-3 C26 0.020 +9F0 plan-3 C27 0.020 +9F0 plan-3 C7 0.020 +9F0 plan-3 H23 0.020 +9F0 plan-3 H24 0.020 +9F0 plan-3 H26 0.020 +9F0 plan-3 H27 0.020 +9F0 plan-3 N25 0.020 +9F0 plan-4 C17 0.020 +9F0 plan-4 C21 0.020 +9F0 plan-4 C33 0.020 +9F0 plan-4 C34 0.020 +9F0 plan-4 C36 0.020 +9F0 plan-4 C37 0.020 +9F0 plan-4 H33 0.020 +9F0 plan-4 H34 0.020 +9F0 plan-4 H36 0.020 +9F0 plan-4 H37 0.020 +9F0 plan-4 N35 0.020 +9F0 plan-5 C20 0.020 +9F0 plan-5 C3 0.020 +9F0 plan-5 C5 0.020 +9F0 plan-5 C6 0.020 +9F0 plan-5 C7 0.020 +9F0 plan-5 C8 0.020 +9F0 plan-5 C9 0.020 +9F0 plan-5 H5 0.020 +9F0 plan-5 H6 0.020 +9F0 plan-5 H8 0.020 +9F0 plan-5 H9 0.020 +9F0 plan-5 N1 0.020 +9F0 plan-6 C10 0.020 +9F0 plan-6 C11 0.020 +9F0 plan-6 C12 0.020 +9F0 plan-6 C13 0.020 +9F0 plan-6 C14 0.020 +9F0 plan-6 C22 0.020 +9F0 plan-6 C4 0.020 +9F0 plan-6 H10 0.020 +9F0 plan-6 H11 0.020 +9F0 plan-6 H13 0.020 +9F0 plan-6 H14 0.020 +9F0 plan-6 N1 0.020 +9F0 plan-7 C2 0.020 +9F0 plan-7 C3 0.020 +9F0 plan-7 C4 0.020 +9F0 plan-7 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9F0 ring-1 C2 YES +9F0 ring-1 C17 YES +9F0 ring-1 C18 YES +9F0 ring-1 C19 YES +9F0 ring-1 C16 YES +9F0 ring-1 C15 YES +9F0 ring-2 C22 YES +9F0 ring-2 C28 YES +9F0 ring-2 N30 YES +9F0 ring-2 C32 YES +9F0 ring-2 C31 YES +9F0 ring-2 C29 YES +9F0 ring-3 C23 YES +9F0 ring-3 C24 YES +9F0 ring-3 C27 YES +9F0 ring-3 C20 YES +9F0 ring-3 C26 YES +9F0 ring-3 N25 YES +9F0 ring-4 C21 YES +9F0 ring-4 C34 YES +9F0 ring-4 N35 YES +9F0 ring-4 C36 YES +9F0 ring-4 C37 YES +9F0 ring-4 C33 YES +9F0 ring-5 C3 YES +9F0 ring-5 C5 YES +9F0 ring-5 C7 YES +9F0 ring-5 C8 YES +9F0 ring-5 C9 YES +9F0 ring-5 C6 YES +9F0 ring-6 C4 YES +9F0 ring-6 C10 YES +9F0 ring-6 C12 YES +9F0 ring-6 C14 YES +9F0 ring-6 C13 YES +9F0 ring-6 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9F0 acedrg 311 'dictionary generator' +9F0 'acedrg_database' 12 'data source' +9F0 rdkit 2019.09.1 'Chemoinformatics tool' +9F0 servalcat 0.4.93 'optimization tool' +9F0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9Q8.cif b/9/9Q8.cif index f8a9bcf81f..588c2a74d0 100644 --- a/9/9Q8.cif +++ b/9/9Q8.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -9Q8 9Q8 tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium NON-POLYMER 15 9 . +9Q8 9Q8 tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium NON-POLYMER 12 9 . data_comp_9Q8 loop_ @@ -20,22 +20,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9Q8 RU RU RU RU 9.00 7.314 -8.238 -4.482 -9Q8 O1 O1 O OH1 1 9.957 -7.633 -6.884 -9Q8 C1 C1 C C -2 8.934 -7.867 -5.954 -9Q8 C2 C2 C C -2 6.214 -10.104 -4.964 -9Q8 O2 O2 O OH1 1 5.519 -11.283 -5.269 -9Q8 C3 C3 C C -2 8.182 -9.834 -5.757 -9Q8 O3 O3 O OH1 1 8.730 -10.842 -6.563 -9Q8 O5 O5 O O -1 6.569 -8.486 -2.492 -9Q8 O4 O4 O O -1 9.387 -8.690 -4.198 -9Q8 O6 O6 O O -1 7.490 -6.108 -4.368 -9Q8 H H H H 0 9.630 -7.470 -7.620 -9Q8 H4 H4 H H 0 4.711 -11.158 -5.184 -9Q8 H5 H5 H H 0 8.129 -11.322 -6.853 -9Q8 H1 H1 H H 0 5.705 -8.426 -2.497 -9Q8 H3 H3 H H 0 9.475 -9.228 -3.525 -9Q8 H2 H2 H H 0 6.702 -5.757 -4.292 +9Q8 RU RU RU RU 9.00 -0.011 0.230 -0.006 +9Q8 O1 O1 O O 0 0.138 -2.844 0.131 +9Q8 C1 C1 C C -2 0.079 -1.626 0.077 +9Q8 C2 C2 C C -2 1.847 0.320 0.009 +9Q8 O2 O2 O O 0 3.066 0.380 0.018 +9Q8 C3 C3 C C -2 -1.868 0.139 -0.021 +9Q8 O3 O3 O O 0 -3.087 0.079 -0.031 +9Q8 O5 O5 O O -1 -0.032 0.323 2.102 +9Q8 O4 O4 O O -1 -0.112 2.336 -0.100 +9Q8 O6 O6 O O -1 0.011 0.136 -2.114 +9Q8 H1 H1 H H 0 -0.816 0.575 2.371 +9Q8 H3 H3 H H 0 -0.893 2.574 -0.389 +9Q8 H2 H2 H H 0 -0.767 0.360 -2.421 loop_ _chem_comp_tree.comp_id @@ -61,18 +58,15 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -9Q8 O1 O(C)(H) -9Q8 C1 C(OH) -9Q8 C2 C(OH) -9Q8 O2 O(C)(H) -9Q8 C3 C(OH) -9Q8 O3 O(C)(H) +9Q8 O1 O(C) +9Q8 C1 C(O) +9Q8 C2 C(O) +9Q8 O2 O(C) +9Q8 C3 C(O) +9Q8 O3 O(C) 9Q8 O5 O(H) 9Q8 O4 O(H) 9Q8 O6 O(H) -9Q8 H H(OC) -9Q8 H4 H(OC) -9Q8 H5 H(OC) 9Q8 H1 H(O) 9Q8 H3 H(O) 9Q8 H2 H(O) @@ -87,18 +81,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9Q8 C3 RU SING n 2.220 0.04 2.220 0.04 -9Q8 C1 RU SING n 2.220 0.04 2.220 0.04 -9Q8 C2 RU SING n 2.220 0.04 2.220 0.04 -9Q8 RU O4 SING n 2.140 0.04 2.140 0.04 -9Q8 RU O5 SING n 2.140 0.04 2.140 0.04 -9Q8 RU O6 SING n 2.140 0.04 2.140 0.04 -9Q8 C3 O3 DOUBLE n 1.402 0.0172 1.402 0.0172 -9Q8 O1 C1 DOUBLE n 1.402 0.0172 1.402 0.0172 -9Q8 C2 O2 DOUBLE n 1.402 0.0172 1.402 0.0172 -9Q8 O1 H SINGLE n 0.972 0.0180 0.822 0.0200 -9Q8 O2 H4 SINGLE n 0.972 0.0180 0.822 0.0200 -9Q8 O3 H5 SINGLE n 0.972 0.0180 0.822 0.0200 +9Q8 C3 RU SINGLE n 1.86 0.03 1.86 0.03 +9Q8 C1 RU SINGLE n 1.86 0.03 1.86 0.03 +9Q8 C2 RU SINGLE n 1.86 0.03 1.86 0.03 +9Q8 RU O4 SINGLE n 2.11 0.1 2.11 0.1 +9Q8 RU O5 SINGLE n 2.11 0.1 2.11 0.1 +9Q8 RU O6 SINGLE n 2.11 0.1 2.11 0.1 +9Q8 C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +9Q8 O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +9Q8 C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 9Q8 O5 H1 SINGLE n 0.972 0.0180 0.866 0.0200 9Q8 O4 H3 SINGLE n 0.972 0.0180 0.866 0.0200 9Q8 O6 H2 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -110,22 +101,35 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9Q8 RU C3 O3 180.00 5.0 -9Q8 RU C1 O1 180.00 5.0 -9Q8 RU C2 O2 180.00 5.0 -9Q8 RU O4 H3 109.47 5.0 -9Q8 RU O5 H1 109.47 5.0 -9Q8 RU O6 H2 109.47 5.0 -9Q8 C1 O1 H 109.666 3.00 -9Q8 C2 O2 H4 109.666 3.00 -9Q8 C3 O3 H5 109.666 3.00 +9Q8 RU C3 O3 180.00 5.0 +9Q8 RU C1 O1 180.00 5.0 +9Q8 RU C2 O2 180.00 5.0 +9Q8 RU O4 H3 109.47 5.0 +9Q8 RU O5 H1 109.47 5.0 +9Q8 RU O6 H2 109.47 5.0 +9Q8 C3 RU C1 90.0 5.0 +9Q8 C3 RU C2 180.0 5.0 +9Q8 C3 RU O4 90.0 5.0 +9Q8 C3 RU O5 90.0 5.0 +9Q8 C3 RU O6 90.0 5.0 +9Q8 C1 RU C2 90.0 5.0 +9Q8 C1 RU O4 180.0 5.0 +9Q8 C1 RU O5 90.0 5.0 +9Q8 C1 RU O6 90.0 5.0 +9Q8 C2 RU O4 90.0 5.0 +9Q8 C2 RU O5 90.0 5.0 +9Q8 C2 RU O6 90.0 5.0 +9Q8 O4 RU O5 90.0 5.0 +9Q8 O4 RU O6 90.0 5.0 +9Q8 O5 RU O6 180.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9Q8 acedrg 300 "dictionary generator" -9Q8 acedrg_database 12 "data source" -9Q8 rdkit 2019.09.1 "Chemoinformatics tool" -9Q8 servalcat 0.4.88 'optimization tool' +9Q8 acedrg 311 'dictionary generator' +9Q8 'acedrg_database' 12 'data source' +9Q8 rdkit 2019.09.1 'Chemoinformatics tool' +9Q8 servalcat 0.4.93 'optimization tool' +9Q8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9QB.cif b/9/9QB.cif new file mode 100644 index 0000000000..bf895888cc --- /dev/null +++ b/9/9QB.cif @@ -0,0 +1,121 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9QB 9QB chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium NON-POLYMER 13 9 . + +data_comp_9QB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9QB RU1 RU1 RU RU 7.00 0.047 0.080 -0.264 +9QB C3 C3 C C -2 0.121 -1.327 1.040 +9QB C1 C1 C C -2 -0.373 1.341 1.121 +9QB C2 C2 C C -2 -1.825 -0.259 -0.523 +9QB O1 O1 O O 0 -0.639 2.143 2.002 +9QB O2 O2 O O 0 -3.014 -0.474 -0.688 +9QB O3 O3 O O 0 0.169 -2.221 1.870 +9QB O4 O4 O OH2 0 -0.033 1.619 -1.690 +9QB CL1 CL1 CL CL -1 2.368 0.500 0.058 +9QB O5 O5 O OH2 0 0.507 -1.300 -1.779 +9QB H10 H10 H H 0 -0.726 1.509 -2.193 +9QB H11 H11 H H 0 0.663 1.577 -2.198 +9QB H12 H12 H H 0 -0.123 -1.887 -1.833 +9QB H13 H13 H H 0 1.234 -1.719 -1.575 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9QB C3 C(O) +9QB C1 C(O) +9QB C2 C(O) +9QB O1 O(C) +9QB O2 O(C) +9QB O3 O(C) +9QB O4 O(H)2 +9QB CL1 Cl +9QB O5 O(H)2 +9QB H10 H(OH) +9QB H11 H(OH) +9QB H12 H(OH) +9QB H13 H(OH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9QB C2 RU1 SINGLE n 1.92 0.14 1.92 0.14 +9QB C1 RU1 SINGLE n 1.92 0.14 1.92 0.14 +9QB CL1 RU1 SINGLE n 2.38 0.05 2.38 0.05 +9QB RU1 C3 SINGLE n 1.92 0.14 1.92 0.14 +9QB RU1 O4 SINGLE n 2.1 0.11 2.1 0.11 +9QB RU1 O5 SINGLE n 2.1 0.11 2.1 0.11 +9QB C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +9QB C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +9QB C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +9QB O4 H10 SINGLE n 0.972 0.0180 0.863 0.0200 +9QB O4 H11 SINGLE n 0.972 0.0180 0.863 0.0200 +9QB O5 H12 SINGLE n 0.972 0.0180 0.863 0.0200 +9QB O5 H13 SINGLE n 0.972 0.0180 0.863 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9QB RU1 C2 O2 180.00 5.0 +9QB RU1 C1 O1 180.00 5.0 +9QB RU1 C3 O3 180.00 5.0 +9QB RU1 O4 H10 109.47 5.0 +9QB RU1 O4 H11 109.47 5.0 +9QB RU1 O5 H12 109.47 5.0 +9QB RU1 O5 H13 109.47 5.0 +9QB H10 O4 H11 107.391 3.00 +9QB H12 O5 H13 107.391 3.00 +9QB C2 RU1 C1 90.0 5.0 +9QB C2 RU1 CL1 180.0 5.0 +9QB C2 RU1 C3 90.0 5.0 +9QB C2 RU1 O4 90.0 5.0 +9QB C2 RU1 O5 90.0 5.0 +9QB C1 RU1 CL1 90.0 5.0 +9QB C1 RU1 C3 90.0 5.0 +9QB C1 RU1 O4 90.0 5.0 +9QB C1 RU1 O5 180.0 5.0 +9QB CL1 RU1 C3 90.0 5.0 +9QB CL1 RU1 O4 90.0 5.0 +9QB CL1 RU1 O5 90.0 5.0 +9QB C3 RU1 O4 180.0 5.0 +9QB C3 RU1 O5 90.0 5.0 +9QB O4 RU1 O5 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9QB acedrg 311 'dictionary generator' +9QB 'acedrg_database' 12 'data source' +9QB rdkit 2019.09.1 'Chemoinformatics tool' +9QB servalcat 0.4.93 'optimization tool' +9QB metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9QQ.cif b/9/9QQ.cif index 91e4889108..56d53e17db 100644 --- a/9/9QQ.cif +++ b/9/9QQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 9QQ 9QQ " 6-hydroxybenzimidazolyl-norcobamide" NON-POLYMER 170 88 . data_comp_9QQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,177 +20,177 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9QQ CO CO CO CO 1.00 -7.265 -13.911 -10.845 -9QQ N21 N21 N NRD5 -1 -7.117 -15.184 -9.463 -9QQ N22 N22 N NRD5 0 -5.577 -13.164 -10.276 -9QQ N23 N23 N NRD5 0 -7.816 -12.362 -11.794 -9QQ N24 N24 N NRD5 0 -8.764 -14.865 -11.587 -9QQ C1 C1 C CT 0 -8.476 -15.757 -9.284 -9QQ C20 C20 C CH3 0 -9.224 -14.547 -8.691 -9QQ C2 C2 C CT 0 -8.034 -17.018 -8.336 -9QQ C25 C25 C CH3 0 -9.238 -17.545 -7.521 -9QQ C26 C26 C CH2 0 -7.419 -18.261 -9.097 -9QQ C27 C27 C C 0 -6.798 -19.402 -8.296 -9QQ O28 O28 O O 0 -7.527 -20.258 -7.781 -9QQ N29 N29 N NH2 0 -5.471 -19.488 -8.202 -9QQ C3 C3 C CH1 0 -6.867 -16.367 -7.482 -9QQ C30 C30 C CH2 0 -7.151 -15.787 -6.056 -9QQ C31 C31 C CH2 0 -6.662 -16.633 -4.872 -9QQ C32 C32 C C 0 -7.160 -16.137 -3.528 -9QQ O34 O34 O O 0 -8.253 -16.527 -3.101 -9QQ N33 N33 N NH2 0 -6.400 -15.292 -2.841 -9QQ C4 C4 C CR5 0 -6.256 -15.369 -8.479 -9QQ C5 C5 C C 0 -5.002 -14.698 -8.524 -9QQ C35 C35 C CH3 0 -4.100 -14.674 -7.292 -9QQ C6 C6 C CR5 0 -4.632 -13.976 -9.678 -9QQ C7 C7 C CT 0 -3.344 -13.957 -10.538 -9QQ C36 C36 C CH3 0 -2.003 -14.189 -9.799 -9QQ C37 C37 C CH2 0 -3.494 -15.041 -11.670 -9QQ C38 C38 C C 0 -3.475 -16.508 -11.271 -9QQ O39 O39 O O 0 -4.506 -17.012 -10.813 -9QQ N40 N40 N NH2 0 -2.360 -17.222 -11.422 -9QQ C8 C8 C CH1 0 -3.459 -12.524 -11.178 -9QQ C41 C41 C CH2 0 -2.760 -11.285 -10.540 -9QQ C42 C42 C CH2 0 -3.212 -10.749 -9.172 -9QQ C43 C43 C C 0 -2.395 -9.561 -8.699 -9QQ O44 O44 O O 0 -2.692 -8.425 -9.084 -9QQ N45 N45 N NH2 0 -1.374 -9.777 -7.877 -9QQ C9 C9 C CR5 0 -4.967 -12.323 -11.152 -9QQ C10 C10 C C1 0 -5.641 -11.415 -11.953 -9QQ C11 C11 C CR5 0 -7.013 -11.346 -12.156 -9QQ C12 C12 C CT 0 -7.797 -10.186 -12.781 -9QQ C46 C46 C CH3 0 -7.409 -10.019 -14.267 -9QQ C47 C47 C CH3 0 -7.482 -8.861 -12.046 -9QQ C13 C13 C CH1 0 -9.255 -10.732 -12.644 -9QQ C48 C48 C CH2 0 -10.278 -10.289 -11.562 -9QQ C49 C49 C CH2 0 -10.007 -10.546 -10.070 -9QQ C50 C50 C C 0 -10.484 -9.437 -9.150 -9QQ O51 O51 O O 0 -11.681 -9.371 -8.846 -9QQ N52 N52 N NH2 0 -9.597 -8.560 -8.693 -9QQ C14 C14 C CR5 0 -8.948 -12.228 -12.520 -9QQ C15 C15 C C 0 -9.584 -13.326 -13.079 -9QQ C53 C53 C CH3 0 -9.954 -13.285 -14.559 -9QQ C16 C16 C CR5 0 -9.771 -14.508 -12.337 -9QQ C17 C17 C CT 0 -10.951 -15.496 -12.201 -9QQ C54 C54 C CH3 0 -11.094 -16.295 -13.529 -9QQ C55 C55 C CH2 0 -12.309 -14.780 -11.920 -9QQ C56 C56 C CH2 0 -12.372 -13.668 -10.853 -9QQ C57 C57 C C 0 -13.737 -13.032 -10.675 -9QQ O58 O58 O O 0 -14.766 -13.732 -10.690 -9QQ N59 N59 N NH1 0 -13.779 -11.701 -10.476 -9QQ C18 C18 C CH1 0 -10.497 -16.401 -10.980 -9QQ C60 C60 C CH2 0 -10.811 -17.922 -10.998 -9QQ C61 C61 C C 0 -12.284 -18.259 -10.782 -9QQ O63 O63 O O 0 -12.828 -18.003 -9.701 -9QQ N62 N62 N NH2 0 -12.951 -18.843 -11.777 -9QQ C19 C19 C CH1 0 -8.999 -16.042 -10.716 -9QQ C1P C1P C CH2 0 -15.004 -10.915 -10.304 -9QQ C2P C2P C CH2 0 -15.496 -10.889 -8.878 -9QQ O3 O3 O O2 0 -14.723 -9.963 -8.114 -9QQ O4 O4 O OP -1 -16.638 -9.111 -6.689 -9QQ O5 O5 O O 0 -14.232 -8.386 -6.252 -9QQ P P P P 0 -15.187 -9.456 -6.662 -9QQ O2 O2 O O2 0 -15.011 -10.782 -5.765 -9QQ C3R C3R C CH1 0 -13.734 -11.282 -5.369 -9QQ C2R C2R C CH1 0 -13.643 -11.555 -3.856 -9QQ O7R O7R O OH1 0 -14.426 -10.640 -3.113 -9QQ C1R C1R C CH1 0 -14.128 -12.997 -3.738 -9QQ O6R O6R O O2 0 -13.876 -13.618 -5.001 -9QQ C4R C4R C CH1 0 -13.504 -12.656 -6.012 -9QQ C5R C5R C CH2 0 -12.099 -12.968 -6.490 -9QQ O8R O8R O OH1 0 -11.671 -12.074 -7.503 -9QQ N1B N1B N NR5 0 -15.538 -13.152 -3.395 -9QQ C8B C8B C CR56 0 -16.056 -13.277 -2.118 -9QQ C2B C2B C CR15 0 -16.597 -13.199 -4.241 -9QQ N3B N3B N NRD5 0 -17.748 -13.346 -3.628 -9QQ C9B C9B C CR56 0 -17.443 -13.399 -2.273 -9QQ C4B C4B C CR16 0 -18.270 -13.543 -1.162 -9QQ C5B C5B C CR16 0 -17.691 -13.563 0.078 -9QQ C6B C6B C CR6 0 -16.302 -13.442 0.236 -9QQ C7B C7B C CR16 0 -15.471 -13.298 -0.854 -9QQ O6M O6M O OH1 0 -15.708 -13.461 1.473 -9QQ H1 H1 H H 0 -8.803 -14.253 -7.870 -9QQ H2 H2 H H 0 -10.145 -14.789 -8.485 -9QQ H3 H3 H H 0 -9.222 -13.798 -9.316 -9QQ H4 H4 H H 0 -9.720 -16.810 -7.105 -9QQ H5 H5 H H 0 -8.926 -18.149 -6.822 -9QQ H6 H6 H H 0 -9.849 -18.027 -8.103 -9QQ H7 H7 H H 0 -8.131 -18.664 -9.654 -9QQ H8 H8 H H 0 -6.733 -17.926 -9.727 -9QQ H9 H9 H H 0 -5.101 -20.157 -7.750 -9QQ H10 H10 H H 0 -4.947 -18.876 -8.579 -9QQ H11 H11 H H 0 -6.145 -17.027 -7.390 -9QQ H12 H12 H H 0 -8.114 -15.644 -5.950 -9QQ H13 H13 H H 0 -6.736 -14.903 -5.988 -9QQ H14 H14 H H 0 -5.694 -16.634 -4.868 -9QQ H15 H15 H H 0 -6.959 -17.547 -4.994 -9QQ H16 H16 H H 0 -6.683 -14.998 -2.052 -9QQ H17 H17 H H 0 -5.614 -15.010 -3.147 -9QQ H18 H18 H H 0 -3.418 -13.995 -7.393 -9QQ H19 H19 H H 0 -3.681 -15.542 -7.182 -9QQ H20 H20 H H 0 -4.622 -14.467 -6.503 -9QQ H21 H21 H H 0 -1.904 -13.550 -9.071 -9QQ H22 H22 H H 0 -1.259 -14.075 -10.424 -9QQ H23 H23 H H 0 -1.974 -15.091 -9.430 -9QQ H24 H24 H H 0 -4.332 -14.882 -12.133 -9QQ H25 H25 H H 0 -2.785 -14.901 -12.320 -9QQ H26 H26 H H 0 -2.349 -18.079 -11.191 -9QQ H27 H27 H H 0 -1.622 -16.849 -11.750 -9QQ H28 H28 H H 0 -3.193 -12.559 -12.134 -9QQ H29 H29 H H 0 -2.858 -10.543 -11.180 -9QQ H30 H30 H H 0 -1.796 -11.469 -10.483 -9QQ H31 H31 H H 0 -3.147 -11.460 -8.518 -9QQ H32 H32 H H 0 -4.140 -10.480 -9.227 -9QQ H33 H33 H H 0 -0.892 -9.087 -7.595 -9QQ H34 H34 H H 0 -1.157 -10.594 -7.599 -9QQ H35 H35 H H 0 -5.117 -10.769 -12.402 -9QQ H36 H36 H H 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H53 C54 H54 109.332 1.58 +9QQ C17 C55 C56 115.629 1.50 +9QQ C17 C55 H55 108.531 1.50 +9QQ C17 C55 H56 108.531 1.50 +9QQ C56 C55 H55 108.376 1.50 +9QQ C56 C55 H56 108.376 1.50 +9QQ H55 C55 H56 107.571 1.50 +9QQ C55 C56 C57 113.194 3.00 +9QQ C55 C56 H57 109.494 1.50 +9QQ C55 C56 H58 109.494 1.50 +9QQ C57 C56 H57 109.407 1.50 +9QQ C57 C56 H58 109.407 1.50 +9QQ H57 C56 H58 107.930 1.50 +9QQ O58 C57 C56 121.526 2.07 +9QQ O58 C57 N59 122.032 1.50 +9QQ C56 C57 N59 116.443 2.17 +9QQ C57 N59 C1P 123.268 1.50 +9QQ C57 N59 H59 118.444 3.00 +9QQ C1P N59 H59 118.287 3.00 +9QQ C17 C18 C60 115.816 1.50 +9QQ C17 C18 C19 104.595 3.00 +9QQ C17 C18 H60 107.985 1.50 +9QQ C60 C18 C19 114.226 3.00 +9QQ C60 C18 H60 108.011 1.50 +9QQ C19 C18 H60 107.700 2.40 +9QQ C18 C60 C61 112.782 3.00 +9QQ C18 C60 H61 108.983 1.50 +9QQ C18 C60 H62 108.983 1.50 +9QQ C61 C60 H61 108.950 1.50 +9QQ C61 C60 H62 108.950 1.50 +9QQ H61 C60 H62 107.658 1.50 +9QQ N62 C61 C60 116.858 1.50 +9QQ N62 C61 O63 122.364 1.50 +9QQ C60 C61 O63 120.779 1.50 +9QQ C61 N62 H63 119.975 1.50 +9QQ C61 N62 H64 119.975 1.50 +9QQ H63 N62 H64 120.050 3.00 +9QQ N24 C19 C18 104.755 3.00 +9QQ N24 C19 C1 108.813 3.00 +9QQ N24 C19 H65 110.121 1.50 +9QQ C18 C19 C1 114.334 3.00 +9QQ C18 C19 H65 110.152 2.22 +9QQ C1 C19 H65 108.123 1.50 +9QQ N59 C1P C2P 112.176 2.30 +9QQ N59 C1P H66 108.581 1.50 +9QQ N59 C1P H67 108.581 1.50 +9QQ C2P C1P H66 109.243 1.50 +9QQ C2P C1P H67 109.243 1.50 +9QQ H66 C1P H67 108.339 3.00 +9QQ C1P C2P O3 109.479 3.00 +9QQ C1P C2P H68 109.671 2.16 +9QQ C1P C2P H69 109.671 2.16 +9QQ O3 C2P H68 109.451 1.50 +9QQ O3 C2P H69 109.451 1.50 +9QQ H68 C2P H69 108.575 3.00 +9QQ C2P O3 P 119.008 2.40 +9QQ O3 P O5 108.008 3.00 +9QQ O3 P O4 108.008 3.00 +9QQ O3 P O2 100.661 3.00 +9QQ O5 P O4 118.304 1.50 +9QQ O5 P O2 109.493 3.00 +9QQ O4 P O2 109.493 3.00 +9QQ P O2 C3R 121.082 1.50 +9QQ C4R C3R O2 109.279 2.42 +9QQ C4R C3R C2R 102.511 1.50 +9QQ C4R C3R H71 110.726 2.46 +9QQ O2 C3R C2R 111.755 2.80 +9QQ O2 C3R H71 110.576 1.50 +9QQ C2R C3R H71 110.368 2.92 +9QQ C3R C2R C1R 101.348 1.50 +9QQ C3R C2R O7R 112.059 3.00 +9QQ C3R C2R H72 110.368 2.92 +9QQ C1R C2R O7R 110.814 3.00 +9QQ C1R C2R H72 110.342 1.91 +9QQ O7R C2R H72 110.904 1.50 +9QQ C2R O7R H73 109.217 3.00 +9QQ O6R C1R C2R 106.114 1.65 +9QQ O6R C1R N1B 108.593 1.50 +9QQ O6R C1R H74 109.833 2.53 +9QQ C2R C1R N1B 113.836 2.21 +9QQ C2R C1R H74 109.222 1.50 +9QQ N1B C1R H74 109.130 1.50 +9QQ C4R O6R C1R 109.502 2.85 +9QQ C5R C4R C3R 114.817 2.32 +9QQ C5R C4R O6R 109.116 1.52 +9QQ C5R C4R H75 108.980 1.50 +9QQ C3R C4R O6R 105.543 1.50 +9QQ C3R C4R H75 109.150 1.50 +9QQ O6R C4R H75 109.120 1.50 +9QQ O8R C5R C4R 111.425 3.00 +9QQ O8R C5R H76 109.289 1.50 +9QQ O8R C5R H77 109.289 1.50 +9QQ C4R C5R H76 109.295 2.17 +9QQ C4R C5R H77 109.295 2.17 +9QQ H76 C5R H77 108.243 3.00 +9QQ C5R O8R H78 109.004 3.00 +9QQ C1R N1B C2B 126.845 3.00 +9QQ C1R N1B C8B 126.742 3.00 +9QQ C2B N1B C8B 106.414 1.50 +9QQ N1B C8B C9B 106.420 1.50 +9QQ N1B C8B C7B 132.279 1.74 +9QQ C9B C8B C7B 121.301 1.50 +9QQ N1B C2B N3B 112.636 1.50 +9QQ N1B C2B H79 122.941 3.00 +9QQ N3B C2B H79 124.423 1.50 +9QQ C2B N3B C9B 105.259 1.50 +9QQ N3B C9B C8B 109.271 3.00 +9QQ N3B C9B C4B 130.564 1.50 +9QQ C8B C9B C4B 120.165 1.50 +9QQ C9B C4B C5B 118.113 1.50 +9QQ C9B C4B H80 120.943 1.50 +9QQ C5B C4B H80 120.943 1.50 +9QQ C4B C5B C6B 121.205 1.50 +9QQ C4B C5B H81 119.510 1.50 +9QQ C6B C5B H81 119.285 1.50 +9QQ C7B C6B C5B 121.528 1.50 +9QQ C7B C6B O6M 120.198 3.00 +9QQ C5B C6B O6M 118.274 3.00 +9QQ C8B C7B C6B 117.688 1.50 +9QQ C8B C7B H82 120.834 1.50 +9QQ C6B C7B H82 121.478 1.50 +9QQ C6B O6M H83 109.369 1.50 +9QQ N23 CO N24 90.29 8.58 +9QQ N23 CO N21 108.29 14.37 +9QQ N23 CO N22 90.29 8.58 +9QQ N24 CO N21 90.29 8.58 +9QQ N24 CO N22 176.67 6.02 +9QQ N21 CO N22 90.29 8.58 loop_ _chem_comp_tor.comp_id @@ -910,113 +917,92 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9QQ sp2_sp2_79 C3 C4 N21 C1 0.000 5.0 1 -9QQ sp2_sp3_21 C4 N21 C1 C20 -120.000 20.0 6 -9QQ sp3_sp3_241 C4 C3 C30 C31 180.000 10.0 3 -9QQ sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 -9QQ sp3_sp3_262 C3 C30 C31 C32 180.000 10.0 3 -9QQ sp2_sp3_98 O34 C32 C31 C30 120.000 20.0 6 -9QQ sp2_sp2_89 C31 C32 N33 H16 180.000 5.0 2 -9QQ sp2_sp2_92 O34 C32 N33 H17 180.000 5.0 2 -9QQ sp2_sp2_81 C3 C4 C5 C6 180.000 5.0 2 -9QQ sp2_sp2_84 N21 C4 C5 C35 180.000 5.0 2 -9QQ sp2_sp3_85 C6 C5 C35 H18 0.000 20.0 6 -9QQ sp2_sp2_75 C35 C5 C6 C7 180.000 5.0 2 -9QQ sp2_sp2_78 C4 C5 C6 N22 180.000 5.0 2 -9QQ sp2_sp2_73 C7 C6 N22 C9 0.000 5.0 1 -9QQ sp2_sp2_33 C8 C9 N22 C6 0.000 5.0 1 -9QQ sp2_sp3_38 C5 C6 C7 C37 -60.000 20.0 6 -9QQ sp3_sp3_196 H21 C36 C7 C37 180.000 10.0 3 -9QQ sp3_sp3_144 C38 C37 C7 C36 60.000 10.0 3 -9QQ sp3_sp3_74 C37 C7 C8 C41 60.000 10.0 3 -9QQ sp2_sp3_56 N40 C38 C37 C7 120.000 20.0 6 -9QQ sp2_sp2_57 C37 C38 N40 H26 180.000 5.0 2 -9QQ sp2_sp2_60 O39 C38 N40 H27 180.000 5.0 2 -9QQ sp3_sp3_178 C42 C41 C8 C9 180.000 10.0 3 -9QQ sp2_sp3_32 C10 C9 C8 C41 -60.000 20.0 6 -9QQ sp3_sp3_232 C8 C41 C42 C43 180.000 10.0 3 -9QQ sp2_sp2_43 C12 C11 N23 C14 0.000 5.0 1 -9QQ sp2_sp2_1 C13 C14 N23 C11 0.000 5.0 1 -9QQ sp2_sp3_92 O44 C43 C42 C41 120.000 20.0 6 -9QQ sp2_sp2_85 C42 C43 N45 H33 180.000 5.0 2 -9QQ sp2_sp2_88 O44 C43 N45 H34 180.000 5.0 2 -9QQ sp2_sp2_53 C11 C10 C9 C8 180.000 5.0 2 -9QQ sp2_sp2_56 H35 C10 C9 N22 180.000 5.0 2 -9QQ sp2_sp2_45 C9 C10 C11 C12 180.000 5.0 2 -9QQ sp2_sp2_48 H35 C10 C11 N23 180.000 5.0 2 -9QQ sp2_sp3_12 C10 C11 C12 C46 60.000 20.0 6 -9QQ sp3_sp3_85 C47 C12 C46 H36 -60.000 10.0 3 -9QQ sp3_sp3_121 C46 C12 C47 H39 -60.000 10.0 3 -9QQ sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -9QQ sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -9QQ sp2_sp3_52 C16 N24 C19 C18 0.000 20.0 6 -9QQ sp3_sp3_88 C12 C13 C48 C49 180.000 10.0 3 -9QQ sp2_sp3_5 C15 C14 C13 C48 -60.000 20.0 6 -9QQ sp3_sp3_106 C13 C48 C49 C50 180.000 10.0 3 -9QQ sp2_sp3_47 O51 C50 C49 C48 120.000 20.0 6 -9QQ sp2_sp2_49 C49 C50 N52 H47 180.000 5.0 2 -9QQ sp2_sp2_52 O51 C50 N52 H48 180.000 5.0 2 -9QQ sp2_sp2_35 C13 C14 C15 C16 180.000 5.0 2 -9QQ sp2_sp2_38 N23 C14 C15 C53 180.000 5.0 2 -9QQ sp2_sp3_40 C14 C15 C53 H49 0.000 20.0 6 -9QQ sp2_sp2_39 C14 C15 C16 C17 180.000 5.0 2 -9QQ sp2_sp2_42 C53 C15 C16 N24 180.000 5.0 2 -9QQ sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -9QQ sp3_sp3_205 C19 C1 C20 H1 180.000 10.0 3 -9QQ sp3_sp3_35 C20 C1 C2 C26 180.000 10.0 3 -9QQ sp3_sp3_166 C20 C1 C19 N24 -60.000 10.0 3 -9QQ sp3_sp3_100 C55 C17 C54 H52 60.000 10.0 3 -9QQ sp3_sp3_124 C54 C17 C55 C56 180.000 10.0 3 -9QQ sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 -9QQ sp3_sp3_133 C17 C55 C56 C57 180.000 10.0 3 -9QQ sp2_sp3_68 O58 C57 C56 C55 120.000 20.0 6 -9QQ sp2_sp2_65 C56 C57 N59 C1P 180.000 5.0 2 -9QQ sp2_sp2_68 O58 C57 N59 H59 180.000 5.0 2 -9QQ sp2_sp3_74 C57 N59 C1P C2P 120.000 20.0 6 -9QQ sp3_sp3_151 C17 C18 C60 C61 180.000 10.0 3 -9QQ sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -9QQ sp2_sp3_62 N62 C61 C60 C18 120.000 20.0 6 -9QQ sp2_sp2_61 C60 C61 N62 H63 180.000 5.0 2 -9QQ sp2_sp2_64 O63 C61 N62 H64 180.000 5.0 2 -9QQ sp3_sp3_169 N59 C1P C2P O3 180.000 10.0 3 -9QQ sp3_sp3_214 C1P C2P O3 P 180.000 10.0 3 -9QQ sp3_sp3_231 C2P O3 P O5 60.000 10.0 3 -9QQ sp3_sp3_260 C3R O2 P O3 -60.000 10.0 3 -9QQ sp3_sp3_271 C4R C3R O2 P 180.000 10.0 3 -9QQ sp3_sp3_41 C26 C2 C3 C30 60.000 10.0 3 -9QQ sp3_sp3_220 C26 C2 C25 H4 180.000 10.0 3 -9QQ sp3_sp3_193 C25 C2 C26 C27 -60.000 10.0 3 -9QQ sp3_sp3_278 O7R C2R C3R O2 180.000 10.0 3 -9QQ sp3_sp3_50 O2 C3R C4R C5R 60.000 10.0 3 -9QQ sp3_sp3_283 C3R C2R O7R H73 180.000 10.0 3 -9QQ sp3_sp3_62 O6R C1R C2R O7R 60.000 10.0 3 -9QQ sp3_sp3_58 C2R C1R O6R C4R 60.000 10.0 3 -9QQ sp2_sp3_103 C2B N1B C1R O6R 150.000 20.0 6 -9QQ sp3_sp3_56 C5R C4R O6R C1R 180.000 10.0 3 -9QQ sp3_sp3_250 C3R C4R C5R O8R 180.000 10.0 3 -9QQ sp3_sp3_217 C4R C5R O8R H78 180.000 10.0 3 -9QQ const_93 C9B C8B N1B C2B 0.000 0.0 1 -9QQ const_96 C7B C8B N1B C1R 0.000 0.0 1 -9QQ const_sp2_sp2_5 N3B C2B N1B C8B 0.000 0.0 1 -9QQ const_sp2_sp2_8 H79 C2B N1B C1R 0.000 0.0 1 -9QQ const_13 N1B C8B C9B N3B 0.000 0.0 1 -9QQ const_16 C7B C8B C9B C4B 0.000 0.0 1 -9QQ const_97 C6B C7B C8B C9B 0.000 0.0 1 -9QQ const_100 H82 C7B C8B N1B 0.000 0.0 1 -9QQ const_sp2_sp2_9 N1B C2B N3B C9B 0.000 0.0 1 -9QQ const_11 C8B C9B N3B C2B 0.000 0.0 1 -9QQ const_17 C5B C4B C9B C8B 0.000 0.0 1 -9QQ const_20 H80 C4B C9B N3B 0.000 0.0 1 -9QQ const_21 C9B C4B C5B C6B 0.000 0.0 1 -9QQ const_24 H80 C4B C5B H81 0.000 0.0 1 -9QQ const_25 C4B C5B C6B C7B 0.000 0.0 1 -9QQ const_28 H81 C5B C6B O6M 0.000 0.0 1 -9QQ const_29 C5B C6B C7B C8B 0.000 0.0 1 -9QQ const_32 O6M C6B C7B H82 0.000 0.0 1 -9QQ sp2_sp2_101 C7B C6B O6M H83 180.000 5.0 2 -9QQ sp2_sp3_80 N29 C27 C26 C2 120.000 20.0 6 -9QQ sp2_sp2_69 C26 C27 N29 H9 180.000 5.0 2 -9QQ sp2_sp2_72 O28 C27 N29 H10 180.000 5.0 2 +9QQ sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +9QQ sp2_sp3_1 C4 N21 C1 C20 -120.000 20.0 6 +9QQ sp3_sp3_1 C4 C3 C30 C31 180.000 10.0 3 +9QQ sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +9QQ sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +9QQ sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +9QQ sp2_sp2_2 C31 C32 N33 H16 180.000 5.0 2 +9QQ sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +9QQ sp2_sp3_4 C6 C5 C35 H18 0.000 20.0 6 +9QQ sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +9QQ sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +9QQ sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +9QQ sp2_sp3_5 C5 C6 C7 C37 -60.000 20.0 6 +9QQ sp3_sp3_3 H21 C36 C7 C37 180.000 10.0 3 +9QQ sp3_sp3_4 C38 C37 C7 C36 60.000 10.0 3 +9QQ sp3_sp3_5 C37 C7 C8 C41 60.000 10.0 3 +9QQ sp2_sp3_6 N40 C38 C37 C7 120.000 20.0 6 +9QQ sp2_sp2_7 C37 C38 N40 H26 180.000 5.0 2 +9QQ sp3_sp3_6 C42 C41 C8 C9 180.000 10.0 3 +9QQ sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +9QQ sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +9QQ sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +9QQ sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +9QQ sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +9QQ sp2_sp2_10 C42 C43 N45 H33 180.000 5.0 2 +9QQ sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +9QQ sp2_sp2_12 C9 C10 C11 C12 180.000 5.0 2 +9QQ sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +9QQ sp3_sp3_8 C47 C12 C46 H36 -60.000 10.0 3 +9QQ sp3_sp3_9 C46 C12 C47 H39 -60.000 10.0 3 +9QQ sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +9QQ sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +9QQ sp2_sp3_10 C16 N24 C19 C18 0.000 20.0 6 +9QQ sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +9QQ sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +9QQ sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +9QQ sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +9QQ sp2_sp2_14 O51 C50 N52 H47 0.000 5.0 2 +9QQ sp2_sp2_15 C13 C14 C15 C53 0.000 5.0 2 +9QQ sp2_sp3_13 C14 C15 C53 H49 0.000 20.0 6 +9QQ sp2_sp2_16 C53 C15 C16 C17 0.000 5.0 2 +9QQ sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +9QQ sp3_sp3_13 C19 C1 C20 H1 180.000 10.0 3 +9QQ sp3_sp3_14 C20 C1 C2 C26 180.000 10.0 3 +9QQ sp3_sp3_15 C20 C1 C19 N24 -60.000 10.0 3 +9QQ sp3_sp3_16 C55 C17 C54 H52 60.000 10.0 3 +9QQ sp3_sp3_17 C54 C17 C55 C56 180.000 10.0 3 +9QQ sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +9QQ sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +9QQ sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +9QQ sp2_sp2_17 O58 C57 N59 C1P 0.000 5.0 2 +9QQ sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +9QQ sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +9QQ sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +9QQ sp2_sp3_17 N62 C61 C60 C18 120.000 20.0 6 +9QQ sp2_sp2_18 C60 C61 N62 H63 180.000 5.0 2 +9QQ sp3_sp3_22 N59 C1P C2P O3 180.000 10.0 3 +9QQ sp3_sp3_23 C1P C2P O3 P 180.000 10.0 3 +9QQ sp3_sp3_24 C2P O3 P O5 60.000 10.0 3 +9QQ sp3_sp3_25 C3R O2 P O3 -60.000 10.0 3 +9QQ sp3_sp3_26 C4R C3R O2 P 180.000 10.0 3 +9QQ sp3_sp3_27 C26 C2 C3 C30 60.000 10.0 3 +9QQ sp3_sp3_28 C26 C2 C25 H4 180.000 10.0 3 +9QQ sp3_sp3_29 C25 C2 C26 C27 -60.000 10.0 3 +9QQ sp3_sp3_30 O7R C2R C3R O2 180.000 10.0 3 +9QQ sp3_sp3_31 O2 C3R C4R C5R 60.000 10.0 3 +9QQ sp3_sp3_32 C3R C2R O7R H73 180.000 10.0 3 +9QQ sp3_sp3_33 O6R C1R C2R O7R 60.000 10.0 3 +9QQ sp3_sp3_34 C2R C1R O6R C4R 60.000 10.0 3 +9QQ sp2_sp3_18 C2B N1B C1R O6R 150.000 20.0 6 +9QQ sp3_sp3_35 C5R C4R O6R C1R 180.000 10.0 3 +9QQ sp3_sp3_36 C3R C4R C5R O8R 180.000 10.0 3 +9QQ sp3_sp3_37 C4R C5R O8R H78 180.000 10.0 3 +9QQ const_0 C9B C8B N1B C1R 180.000 0.0 1 +9QQ const_1 N3B C2B N1B C1R 180.000 0.0 1 +9QQ const_2 N1B C8B C9B N3B 0.000 0.0 1 +9QQ const_3 C6B C7B C8B N1B 180.000 0.0 1 +9QQ const_4 N1B C2B N3B C9B 0.000 0.0 1 +9QQ const_5 C8B C9B N3B C2B 0.000 0.0 1 +9QQ const_6 C5B C4B C9B N3B 180.000 0.0 1 +9QQ const_7 C9B C4B C5B C6B 0.000 0.0 1 +9QQ const_8 C4B C5B C6B O6M 180.000 0.0 1 +9QQ const_9 O6M C6B C7B C8B 180.000 0.0 1 +9QQ sp2_sp2_19 C7B C6B O6M H83 180.000 5.0 2 +9QQ sp2_sp3_19 N29 C27 C26 C2 120.000 20.0 6 +9QQ sp2_sp2_20 C26 C27 N29 H9 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1031,22 +1017,38 @@ _chem_comp_chir.volume_sign 9QQ chir_3 C3 C4 C2 C30 positive 9QQ chir_4 C7 C6 C8 C37 positive 9QQ chir_5 C8 C9 C7 C41 positive -9QQ chir_6 C13 C14 C12 C48 positive -9QQ chir_7 C17 C16 C18 C55 negative -9QQ chir_8 C18 C19 C17 C60 negative -9QQ chir_9 C19 N24 C1 C18 negative -9QQ chir_10 P O2 O3 O4 both -9QQ chir_11 C3R O2 C4R C2R positive -9QQ chir_12 C2R O7R C1R C3R negative -9QQ chir_13 C1R O6R N1B C2R positive -9QQ chir_14 C4R O6R C3R C5R negative -9QQ chir_15 C12 C11 C13 C46 both +9QQ chir_6 C12 C11 C13 C46 both +9QQ chir_7 C13 C14 C12 C48 positive +9QQ chir_8 C17 C16 C18 C55 negative +9QQ chir_9 C18 C19 C17 C60 negative +9QQ chir_10 C19 N24 C1 C18 negative +9QQ chir_11 P O2 O3 O4 both +9QQ chir_12 C3R O2 C4R C2R positive +9QQ chir_13 C2R O7R C1R C3R negative +9QQ chir_14 C1R O6R N1B C2R positive +9QQ chir_15 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +9QQ plan-26 CO 0.060 +9QQ plan-26 N23 0.060 +9QQ plan-26 C14 0.060 +9QQ plan-26 C11 0.060 +9QQ plan-27 CO 0.060 +9QQ plan-27 N24 0.060 +9QQ plan-27 C16 0.060 +9QQ plan-27 C19 0.060 +9QQ plan-28 CO 0.060 +9QQ plan-28 N22 0.060 +9QQ plan-28 C9 0.060 +9QQ plan-28 C6 0.060 +9QQ plan-29 CO 0.060 +9QQ plan-29 N21 0.060 +9QQ plan-29 C1 0.060 +9QQ plan-29 C4 0.060 9QQ plan-1 C1R 0.020 9QQ plan-1 C2B 0.020 9QQ plan-1 C4B 0.020 @@ -1208,14 +1210,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9QQ acedrg 290 "dictionary generator" -9QQ acedrg_database 12 "data source" -9QQ rdkit 2019.09.1 "Chemoinformatics tool" -9QQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9QQ servalcat 0.4.62 'optimization tool' +9QQ acedrg 311 'dictionary generator' +9QQ 'acedrg_database' 12 'data source' +9QQ rdkit 2019.09.1 'Chemoinformatics tool' +9QQ servalcat 0.4.93 'optimization tool' +9QQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9RD.cif b/9/9RD.cif new file mode 100644 index 0000000000..6a04df7c5b --- /dev/null +++ b/9/9RD.cif @@ -0,0 +1,208 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9RD 9RD (cyclohex-1-ene-1,2-diamine)platinum(2+) NON-POLYMER 20 8 . + +data_comp_9RD +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9RD PT PT PT PT 0.00 -29.029 -53.539 -7.916 +9RD N1 N1 N NH2 1 -30.579 -52.835 -9.030 +9RD N2 N2 N NH2 1 -29.790 -52.543 -6.315 +9RD C1 C1 C CR6 0 -31.295 -52.075 -8.161 +9RD C2 C2 C CR6 0 -30.891 -51.917 -6.804 +9RD C3 C3 C CH2 0 -31.655 -51.087 -5.825 +9RD C4 C4 C CH2 0 -32.715 -50.194 -6.483 +9RD C5 C5 C CH2 0 -33.439 -50.831 -7.646 +9RD C6 C6 C CH2 0 -32.522 -51.431 -8.720 +9RD H1 H1 H H 0 -30.978 -53.570 -9.344 +9RD H12 H12 H H 0 -30.132 -52.390 -9.661 +9RD H10 H10 H H 0 -29.119 -52.020 -6.041 +9RD H11 H11 H H 0 -29.942 -53.226 -5.760 +9RD H2 H2 H H 0 -31.025 -50.524 -5.330 +9RD H3 H3 H H 0 -32.091 -51.681 -5.181 +9RD H4 H4 H H 0 -33.372 -49.943 -5.798 +9RD H5 H5 H H 0 -32.276 -49.372 -6.792 +9RD H6 H6 H H 0 -34.022 -51.545 -7.308 +9RD H7 H7 H H 0 -34.010 -50.157 -8.075 +9RD H8 H8 H H 0 -33.022 -52.099 -9.232 +9RD H9 H9 H H 0 -32.251 -50.724 -9.341 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9RD N1 N(C[6]C[6]2)(H)2 +9RD N2 N(C[6]C[6]2)(H)2 +9RD C1 C[6](C[6]C[6]HH)(C[6]C[6]N)(NHH){1|C<4>,4|H<1>} +9RD C2 C[6](C[6]C[6]HH)(C[6]C[6]N)(NHH){1|C<4>,4|H<1>} +9RD C3 C[6](C[6]C[6]HH)(C[6]C[6]N)(H)2{1|C<4>,1|N<3>,2|H<1>} +9RD C4 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<3>,2|H<1>} +9RD C5 C[6](C[6]C[6]HH)2(H)2{1|C<3>,1|N<3>,2|H<1>} +9RD C6 C[6](C[6]C[6]HH)(C[6]C[6]N)(H)2{1|C<4>,1|N<3>,2|H<1>} +9RD H1 H(NC[6]H) +9RD H12 H(NC[6]H) +9RD H10 H(NC[6]H) +9RD H11 H(NC[6]H) +9RD H2 H(C[6]C[6]2H) +9RD H3 H(C[6]C[6]2H) +9RD H4 H(C[6]C[6]2H) +9RD H5 H(C[6]C[6]2H) +9RD H6 H(C[6]C[6]2H) +9RD H7 H(C[6]C[6]2H) +9RD H8 H(C[6]C[6]2H) +9RD H9 H(C[6]C[6]2H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9RD N1 PT SINGLE n 2.05 0.06 2.05 0.06 +9RD PT N2 SINGLE n 2.05 0.06 2.05 0.06 +9RD N1 C1 SINGLE n 1.353 0.0154 1.353 0.0154 +9RD C1 C6 SINGLE n 1.488 0.0100 1.488 0.0100 +9RD C5 C6 SINGLE n 1.525 0.0143 1.525 0.0143 +9RD C1 C2 DOUBLE n 1.403 0.0200 1.403 0.0200 +9RD C4 C5 SINGLE n 1.492 0.0200 1.492 0.0200 +9RD N2 C2 SINGLE n 1.353 0.0154 1.353 0.0154 +9RD C2 C3 SINGLE n 1.488 0.0100 1.488 0.0100 +9RD C3 C4 SINGLE n 1.525 0.0143 1.525 0.0143 +9RD N1 H1 SINGLE n 1.013 0.0120 0.891 0.0200 +9RD N1 H12 SINGLE n 1.013 0.0120 0.891 0.0200 +9RD N2 H10 SINGLE n 1.013 0.0120 0.891 0.0200 +9RD N2 H11 SINGLE n 1.013 0.0120 0.891 0.0200 +9RD C3 H2 SINGLE n 1.092 0.0100 0.979 0.0200 +9RD C3 H3 SINGLE n 1.092 0.0100 0.979 0.0200 +9RD C4 H4 SINGLE n 1.092 0.0100 0.982 0.0105 +9RD C4 H5 SINGLE n 1.092 0.0100 0.982 0.0105 +9RD C5 H6 SINGLE n 1.092 0.0100 0.982 0.0105 +9RD C5 H7 SINGLE n 1.092 0.0100 0.982 0.0105 +9RD C6 H8 SINGLE n 1.092 0.0100 0.979 0.0200 +9RD C6 H9 SINGLE n 1.092 0.0100 0.979 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9RD PT N1 C1 109.47 5.0 +9RD PT N1 H1 109.47 5.0 +9RD PT N1 H12 109.47 5.0 +9RD PT N2 C2 109.47 5.0 +9RD PT N2 H10 109.47 5.0 +9RD PT N2 H11 109.47 5.0 +9RD C1 N1 H1 119.236 3.00 +9RD C1 N1 H12 119.236 3.00 +9RD H1 N1 H12 116.534 3.00 +9RD C2 N2 H10 119.236 3.00 +9RD C2 N2 H11 119.236 3.00 +9RD H10 N2 H11 116.534 3.00 +9RD N1 C1 C6 115.672 1.50 +9RD N1 C1 C2 122.010 3.00 +9RD C6 C1 C2 122.318 1.75 +9RD C1 C2 N2 122.010 3.00 +9RD C1 C2 C3 122.318 1.75 +9RD N2 C2 C3 115.672 1.50 +9RD C2 C3 C4 111.965 1.94 +9RD C2 C3 H2 108.952 1.50 +9RD C2 C3 H3 108.952 1.50 +9RD C4 C3 H2 109.394 2.00 +9RD C4 C3 H3 109.394 2.00 +9RD H2 C3 H3 108.227 3.00 +9RD C5 C4 C3 111.984 3.00 +9RD C5 C4 H4 109.360 1.50 +9RD C5 C4 H5 109.360 1.50 +9RD C3 C4 H4 109.164 2.46 +9RD C3 C4 H5 109.164 2.46 +9RD H4 C4 H5 108.037 1.50 +9RD C6 C5 C4 111.984 3.00 +9RD C6 C5 H6 109.164 2.46 +9RD C6 C5 H7 109.164 2.46 +9RD C4 C5 H6 109.360 1.50 +9RD C4 C5 H7 109.360 1.50 +9RD H6 C5 H7 108.037 1.50 +9RD C1 C6 C5 111.965 1.94 +9RD C1 C6 H8 108.952 1.50 +9RD C1 C6 H9 108.952 1.50 +9RD C5 C6 H8 109.394 2.00 +9RD C5 C6 H9 109.394 2.00 +9RD H8 C6 H9 108.227 3.00 +9RD N1 PT N2 90.61 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9RD sp2_sp3_1 C6 C1 N1 H1 180.000 20.0 2 +9RD sp2_sp3_2 C1 C2 N2 H10 0.000 20.0 2 +9RD sp2_sp2_1 N1 C1 C2 N2 0.000 5.0 1 +9RD sp2_sp3_3 N1 C1 C6 C5 180.000 20.0 6 +9RD sp2_sp3_4 N2 C2 C3 C4 180.000 20.0 6 +9RD sp3_sp3_1 C2 C3 C4 C5 -60.000 10.0 3 +9RD sp3_sp3_2 C3 C4 C5 C6 60.000 10.0 3 +9RD sp3_sp3_3 C4 C5 C6 C1 -60.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9RD plan-1 C1 0.020 +9RD plan-1 C2 0.020 +9RD plan-1 C6 0.020 +9RD plan-1 N1 0.020 +9RD plan-2 C1 0.020 +9RD plan-2 C2 0.020 +9RD plan-2 C3 0.020 +9RD plan-2 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9RD ring-1 C1 NO +9RD ring-1 C2 NO +9RD ring-1 C3 NO +9RD ring-1 C4 NO +9RD ring-1 C5 NO +9RD ring-1 C6 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9RD acedrg 311 'dictionary generator' +9RD 'acedrg_database' 12 'data source' +9RD rdkit 2019.09.1 'Chemoinformatics tool' +9RD servalcat 0.4.93 'optimization tool' +9RD metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9RU.cif b/9/9RU.cif new file mode 100644 index 0000000000..d762843e04 --- /dev/null +++ b/9/9RU.cif @@ -0,0 +1,628 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9RU 9RU . NON-POLYMER 82 41 . + +data_comp_9RU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9RU RU1 RU1 RU RU 3.00 26.405 28.990 -16.753 +9RU O1 O1 O O 0 14.061 29.670 -7.981 +9RU C1 C1 C CR5 0 15.270 29.566 -8.234 +9RU N2 N2 N NH1 0 16.280 29.753 -7.364 +9RU C2 C2 C CH1 0 17.583 29.498 -7.937 +9RU C3 C3 C CH2 0 18.259 28.254 -7.358 +9RU S1 S1 S S2 0 17.761 26.883 -8.392 +9RU N1 N1 N NH1 0 15.805 29.254 -9.429 +9RU C4 C4 C CH1 0 17.254 29.254 -9.435 +9RU C5 C5 C CH1 0 17.951 27.919 -9.876 +9RU C6 C6 C CH2 0 17.466 27.227 -11.156 +9RU C7 C7 C CH2 0 18.318 26.059 -11.669 +9RU C8 C8 C CH2 0 17.813 25.406 -12.967 +9RU C9 C9 C CH2 0 18.520 24.119 -13.417 +9RU C10 C10 C C 0 19.276 24.262 -14.722 +9RU O2 O2 O O 0 18.657 24.255 -15.797 +9RU N3 N3 N NH1 0 20.608 24.383 -14.661 +9RU C11 C11 C CH2 0 21.490 24.509 -15.822 +9RU C12 C12 C CR6 0 22.865 25.053 -15.501 +9RU C13 C13 C CR16 0 24.010 24.307 -15.743 +9RU C14 C14 C CR6 0 25.286 24.779 -15.430 +9RU C15 C15 C CH3 0 26.479 23.919 -15.766 +9RU C16 C16 C CR6 0 25.399 26.102 -14.957 +9RU C17 C17 C CR6 0 24.254 26.865 -14.654 +9RU C18 C18 C CH3 0 24.319 28.250 -14.061 +9RU C19 C19 C CR16 0 23.007 26.323 -14.964 +9RU N4 N4 N NR5 1 26.690 26.620 -14.581 +9RU C20 C20 C CR5 -1 27.241 27.753 -15.088 +9RU N5 N5 N NR5 0 28.399 28.023 -14.432 +9RU C21 C21 C CH2 0 28.716 26.977 -13.425 +9RU C22 C22 C CH2 0 27.436 26.139 -13.388 +9RU C23 C23 C CR6 0 29.369 29.018 -14.812 +9RU C24 C24 C CR6 0 29.921 28.981 -16.105 +9RU C25 C25 C CH3 0 29.711 27.826 -17.051 +9RU C26 C26 C CR16 0 30.829 29.983 -16.451 +9RU C27 C27 C CR6 0 31.105 31.058 -15.625 +9RU C28 C28 C CH3 0 32.069 32.143 -16.051 +9RU C29 C29 C CR16 0 30.477 31.105 -14.394 +9RU C30 C30 C CR6 0 29.583 30.123 -13.965 +9RU C31 C31 C CH3 0 28.934 30.267 -12.612 +9RU CL1 CL1 CL CL -1 26.150 27.062 -18.187 +9RU CL2 CL2 CL CL -1 26.532 30.973 -15.384 +9RU H1 H1 H H 0 16.144 30.001 -6.548 +9RU H2 H2 H H 0 18.163 30.289 -7.831 +9RU H3 H3 H H 0 17.969 28.107 -6.423 +9RU H4 H4 H H 0 19.243 28.359 -7.371 +9RU H5 H5 H H 0 15.310 29.085 -10.115 +9RU H6 H6 H H 0 17.582 30.007 -9.983 +9RU H7 H7 H H 0 18.926 28.112 -9.991 +9RU H8 H8 H H 0 17.410 27.902 -11.866 +9RU H9 H9 H H 0 16.556 26.898 -10.997 +9RU H10 H10 H H 0 18.363 25.368 -10.972 +9RU H11 H11 H H 0 19.235 26.377 -11.822 +9RU H12 H12 H H 0 17.880 26.073 -13.686 +9RU H13 H13 H H 0 16.857 25.205 -12.855 +9RU H14 H14 H H 0 17.845 23.416 -13.526 +9RU H15 H15 H H 0 19.139 23.823 -12.715 +9RU H16 H16 H H 0 21.011 24.387 -13.869 +9RU H17 H17 H H 0 21.066 25.105 -16.475 +9RU H18 H18 H H 0 21.580 23.627 -16.242 +9RU H19 H19 H H 0 23.924 23.441 -16.115 +9RU H20 H20 H H 0 27.193 24.473 -16.123 +9RU H21 H21 H H 0 26.235 23.251 -16.430 +9RU H22 H22 H H 0 26.792 23.471 -14.962 +9RU H23 H23 H H 0 23.450 28.502 -13.703 +9RU H24 H24 H H 0 24.577 28.887 -14.748 +9RU H25 H25 H H 0 24.971 28.270 -13.341 +9RU H26 H26 H H 0 22.231 26.838 -14.795 +9RU H27 H27 H H 0 28.910 27.365 -12.541 +9RU H40 H40 H H 0 29.488 26.433 -13.711 +9RU H28 H28 H H 0 27.641 25.177 -13.446 +9RU H41 H41 H H 0 26.926 26.306 -12.561 +9RU H29 H29 H H 0 30.433 27.790 -17.702 +9RU H30 H30 H H 0 28.865 27.938 -17.517 +9RU H31 H31 H H 0 29.695 26.992 -16.553 +9RU H32 H32 H H 0 31.256 29.940 -17.295 +9RU H33 H33 H H 0 31.814 32.989 -15.644 +9RU H34 H34 H H 0 32.053 32.237 -17.019 +9RU H35 H35 H H 0 32.968 31.908 -15.767 +9RU H36 H36 H H 0 30.659 31.837 -13.821 +9RU H37 H37 H H 0 29.010 31.185 -12.299 +9RU H38 H38 H H 0 29.370 29.674 -11.977 +9RU H39 H39 H H 0 27.992 30.033 -12.674 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +9RU O1 O(C[5]N[5]2) +9RU C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +9RU N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +9RU C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +9RU 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H23 C18 H25 109.334 1.91 +9RU H24 C18 H25 109.334 1.91 +9RU C12 C19 C17 121.721 1.54 +9RU C12 C19 H26 119.287 1.50 +9RU C17 C19 H26 118.992 1.50 +9RU C16 N4 C20 123.742 2.93 +9RU C16 N4 C22 120.814 3.00 +9RU C20 N4 C22 115.443 1.50 +9RU N4 C20 N5 120.000 3.00 +9RU C20 N5 C21 115.443 1.50 +9RU C20 N5 C23 123.742 2.93 +9RU C21 N5 C23 120.814 3.00 +9RU N5 C21 C22 101.756 1.50 +9RU N5 C21 H27 111.300 1.50 +9RU N5 C21 H40 111.300 1.50 +9RU C22 C21 H27 111.331 1.50 +9RU C22 C21 H40 111.331 1.50 +9RU H27 C21 H40 109.141 1.50 +9RU N4 C22 C21 101.756 1.50 +9RU N4 C22 H28 111.300 1.50 +9RU N4 C22 H41 111.300 1.50 +9RU C21 C22 H28 111.331 1.50 +9RU C21 C22 H41 111.331 1.50 +9RU H28 C22 H41 109.141 1.50 +9RU C24 C23 C30 122.381 1.50 +9RU C24 C23 N5 118.809 1.50 +9RU C30 C23 N5 118.809 1.50 +9RU C23 C24 C25 121.753 1.50 +9RU C23 C24 C26 117.633 1.50 +9RU C25 C24 C26 120.614 1.50 +9RU C24 C25 H29 109.536 1.50 +9RU C24 C25 H30 109.536 1.50 +9RU C24 C25 H31 109.536 1.50 +9RU H29 C25 H30 109.334 1.91 +9RU H29 C25 H31 109.334 1.91 +9RU H30 C25 H31 109.334 1.91 +9RU C24 C26 C27 122.123 1.50 +9RU C24 C26 H32 118.954 1.50 +9RU C27 C26 H32 118.923 1.50 +9RU C26 C27 C28 120.947 1.50 +9RU C26 C27 C29 118.107 1.50 +9RU C28 C27 C29 120.947 1.50 +9RU C27 C28 H33 109.565 1.50 +9RU C27 C28 H34 109.565 1.50 +9RU C27 C28 H35 109.565 1.50 +9RU H33 C28 H34 109.334 1.91 +9RU H33 C28 H35 109.334 1.91 +9RU H34 C28 H35 109.334 1.91 +9RU C27 C29 C30 122.123 1.50 +9RU C27 C29 H36 118.923 1.50 +9RU C30 C29 H36 118.954 1.50 +9RU C23 C30 C29 117.633 1.50 +9RU C23 C30 C31 121.753 1.50 +9RU C29 C30 C31 120.614 1.50 +9RU C30 C31 H37 109.536 1.50 +9RU C30 C31 H38 109.536 1.50 +9RU C30 C31 H39 109.536 1.50 +9RU H37 C31 H38 109.334 1.91 +9RU H37 C31 H39 109.334 1.91 +9RU H38 C31 H39 109.334 1.91 +9RU C20 RU1 CL1 90.0 5.0 +9RU C20 RU1 CL2 90.0 5.0 +9RU CL1 RU1 CL2 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +9RU sp3_sp3_1 C6 C7 C8 C9 180.000 10.0 3 +9RU sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +9RU sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +9RU sp2_sp2_1 C9 C10 N3 C11 180.000 5.0 2 +9RU sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +9RU sp2_sp3_3 C13 C12 C11 N3 -90.000 20.0 6 +9RU const_0 C11 C12 C13 C14 180.000 0.0 1 +9RU const_1 C11 C12 C19 C17 180.000 0.0 1 +9RU const_2 C12 C13 C14 C15 180.000 0.0 1 +9RU sp2_sp3_4 C13 C14 C15 H20 150.000 20.0 6 +9RU const_3 C15 C14 C16 C17 180.000 0.0 1 +9RU sp2_sp2_2 O1 C1 N2 C2 180.000 5.0 1 +9RU sp2_sp2_3 O1 C1 N1 C4 180.000 5.0 1 +9RU const_4 C14 C16 C17 C18 180.000 0.0 1 +9RU sp2_sp2_4 C14 C16 N4 C20 0.000 5.0 2 +9RU sp2_sp3_5 C16 C17 C18 H23 150.000 20.0 6 +9RU const_5 C18 C17 C19 C12 180.000 0.0 1 +9RU sp2_sp2_5 N5 C20 N4 C16 180.000 5.0 1 +9RU sp2_sp3_6 C16 N4 C22 C21 180.000 20.0 6 +9RU sp2_sp2_6 N4 C20 N5 C21 0.000 5.0 1 +9RU sp2_sp3_7 C20 N5 C21 C22 0.000 20.0 6 +9RU sp2_sp2_7 C24 C23 N5 C20 0.000 5.0 2 +9RU sp3_sp3_3 N5 C21 C22 N4 -60.000 10.0 3 +9RU sp2_sp3_8 C1 N2 C2 C3 120.000 20.0 6 +9RU const_6 C30 C23 C24 C25 180.000 0.0 1 +9RU const_7 C24 C23 C30 C31 180.000 0.0 1 +9RU sp2_sp3_9 C23 C24 C25 H29 150.000 20.0 6 +9RU const_8 C25 C24 C26 C27 180.000 0.0 1 +9RU const_9 C24 C26 C27 C28 180.000 0.0 1 +9RU sp2_sp3_10 C26 C27 C28 H33 150.000 20.0 6 +9RU const_10 C28 C27 C29 C30 180.000 0.0 1 +9RU const_11 C27 C29 C30 C31 180.000 0.0 1 +9RU sp2_sp3_11 C23 C30 C31 H37 150.000 20.0 6 +9RU sp3_sp3_4 N2 C2 C3 S1 -60.000 10.0 3 +9RU sp3_sp3_5 N2 C2 C4 N1 60.000 10.0 3 +9RU sp3_sp3_6 C2 C3 S1 C5 -60.000 10.0 3 +9RU sp3_sp3_7 C6 C5 S1 C3 -60.000 10.0 3 +9RU sp2_sp3_12 C1 N1 C4 C2 0.000 20.0 6 +9RU sp3_sp3_8 C2 C4 C5 C6 60.000 10.0 3 +9RU sp3_sp3_9 S1 C5 C6 C7 180.000 10.0 3 +9RU sp3_sp3_10 C5 C6 C7 C8 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +9RU chir_1 C2 N2 C3 C4 negative +9RU chir_2 C4 N1 C5 C2 positive +9RU chir_3 C5 S1 C4 C6 positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +9RU plan-10 RU1 0.060 +9RU plan-10 C20 0.060 +9RU plan-10 N4 0.060 +9RU plan-10 N5 0.060 +9RU plan-1 C11 0.020 +9RU plan-1 C12 0.020 +9RU plan-1 C13 0.020 +9RU plan-1 C14 0.020 +9RU plan-1 C15 0.020 +9RU plan-1 C16 0.020 +9RU plan-1 C17 0.020 +9RU plan-1 C18 0.020 +9RU plan-1 C19 0.020 +9RU plan-1 H19 0.020 +9RU plan-1 H26 0.020 +9RU plan-1 N4 0.020 +9RU plan-2 C23 0.020 +9RU plan-2 C24 0.020 +9RU plan-2 C25 0.020 +9RU plan-2 C26 0.020 +9RU plan-2 C27 0.020 +9RU plan-2 C28 0.020 +9RU plan-2 C29 0.020 +9RU plan-2 C30 0.020 +9RU plan-2 C31 0.020 +9RU plan-2 H32 0.020 +9RU plan-2 H36 0.020 +9RU plan-2 N5 0.020 +9RU plan-3 C1 0.020 +9RU plan-3 N1 0.020 +9RU plan-3 N2 0.020 +9RU plan-3 O1 0.020 +9RU plan-4 C1 0.020 +9RU plan-4 C2 0.020 +9RU plan-4 H1 0.020 +9RU plan-4 N2 0.020 +9RU plan-5 C1 0.020 +9RU plan-5 C4 0.020 +9RU plan-5 H5 0.020 +9RU plan-5 N1 0.020 +9RU plan-6 C10 0.020 +9RU plan-6 C9 0.020 +9RU plan-6 N3 0.020 +9RU plan-6 O2 0.020 +9RU plan-7 C10 0.020 +9RU plan-7 C11 0.020 +9RU plan-7 H16 0.020 +9RU plan-7 N3 0.020 +9RU plan-8 C16 0.020 +9RU plan-8 C20 0.020 +9RU plan-8 C22 0.020 +9RU plan-8 N4 0.020 +9RU plan-9 C20 0.020 +9RU plan-9 C21 0.020 +9RU plan-9 C23 0.020 +9RU plan-9 N5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +9RU ring-1 C12 YES +9RU ring-1 C13 YES +9RU ring-1 C14 YES +9RU ring-1 C16 YES +9RU ring-1 C17 YES +9RU ring-1 C19 YES +9RU ring-2 C1 NO +9RU ring-2 N2 NO +9RU ring-2 C2 NO +9RU ring-2 N1 NO +9RU ring-2 C4 NO +9RU ring-3 N4 NO +9RU ring-3 C20 NO +9RU ring-3 N5 NO +9RU ring-3 C21 NO +9RU ring-3 C22 NO +9RU ring-4 C23 YES +9RU ring-4 C24 YES +9RU ring-4 C26 YES +9RU ring-4 C27 YES +9RU ring-4 C29 YES +9RU ring-4 C30 YES +9RU ring-5 C2 NO +9RU ring-5 C3 NO +9RU ring-5 S1 NO +9RU ring-5 C4 NO +9RU ring-5 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9RU acedrg 311 'dictionary generator' +9RU 'acedrg_database' 12 'data source' +9RU rdkit 2019.09.1 'Chemoinformatics tool' +9RU servalcat 0.4.93 'optimization tool' +9RU metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9S8.cif b/9/9S8.cif index 36249c7bad..1957b6b465 100644 --- a/9/9S8.cif +++ b/9/9S8.cif @@ -13,20 +13,21 @@ data_comp_9S8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9S8 S1 S S -2.00 152.472 118.375 0.668 -9S8 FE2 FE FE 0.00 151.043 116.673 -0.035 -9S8 S3 S S -2.00 152.827 115.608 -1.090 -9S8 FE4 FE FE 0.00 154.147 117.487 -0.694 -9S8 S5 S S -2.00 155.603 117.553 1.053 -9S8 FE6 FE FE 0.00 155.675 119.257 -0.474 -9S8 S7 S S -2.00 154.034 119.312 -2.054 -9S8 FE9 FE FE 0.00 152.419 120.268 -0.681 +9S8 S1 S1 S S -2.00 152.151 118.263 1.018 +9S8 FE2 FE2 FE FE 0.00 151.259 116.494 -0.110 +9S8 S3 S3 S S -2.00 152.856 115.542 -1.412 +9S8 FE4 FE4 FE FE 0.00 153.646 117.476 -0.497 +9S8 S5 S5 S S -2.00 155.637 117.070 0.538 +9S8 FE6 FE6 FE FE 0.00 155.522 119.096 -0.503 +9S8 S7 S7 S S -2.00 153.952 119.025 -2.141 +9S8 FE9 FE9 FE FE 0.00 152.641 119.889 -0.488 loop_ _chem_comp_bond.comp_id @@ -37,27 +38,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9S8 S1 FE2 SING 2.33 0.1 2.33 0.1 -9S8 S1 FE4 SING 2.33 0.1 2.33 0.1 -9S8 S1 FE9 SING 2.33 0.1 2.33 0.1 -9S8 FE2 S3 SING 2.33 0.1 2.33 0.1 -9S8 S3 FE4 SING 2.33 0.1 2.33 0.1 -9S8 FE4 S5 SING 2.33 0.1 2.33 0.1 -9S8 FE4 S7 SING 2.33 0.1 2.33 0.1 +9S8 S1 FE2 SING 2.28 0.04 2.28 0.04 +9S8 S1 FE4 SING 2.27 0.04 2.27 0.04 +9S8 S1 FE9 SING 2.27 0.04 2.27 0.04 +9S8 FE2 S3 SING 2.27 0.04 2.27 0.04 +9S8 S3 FE4 SING 2.28 0.04 2.28 0.04 +9S8 FE4 S5 SING 2.28 0.04 2.28 0.04 +9S8 FE4 S7 SING 2.28 0.04 2.28 0.04 9S8 S5 FE6 SING 2.28 0.04 2.28 0.04 9S8 FE6 S7 SING 2.27 0.04 2.27 0.04 -9S8 S7 FE9 SING 2.33 0.1 2.33 0.1 +9S8 S7 FE9 SING 2.28 0.04 2.28 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9S8 acedrg 302 'dictionary generator' +9S8 acedrg 311 'dictionary generator' 9S8 'acedrg_database' 12 'data source' 9S8 rdkit 2019.09.1 'Chemoinformatics tool' -9S8 servalcat 0.4.92 'optimization tool' -9S8 metalCoord 0.1.51 'metal coordination analysis' +9S8 metalCoord 0.1.63 'metal coordination analysis' +9S8 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -66,12 +67,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9S8 S1 FE2 S3 90.0 5.0 -9S8 S7 FE4 S1 90.0 5.0 -9S8 S7 FE4 S3 120.001 5.0 -9S8 S7 FE4 S5 119.999 5.0 -9S8 S1 FE4 S3 90.0 5.0 -9S8 S1 FE4 S5 90.0 5.0 -9S8 S3 FE4 S5 120.001 5.0 -9S8 S5 FE6 S7 109.495 7.609 -9S8 S7 FE9 S1 90.0 5.0 +9S8 S1 FE2 S3 109.5 7.61 +9S8 S7 FE4 S1 109.5 7.61 +9S8 S7 FE4 S3 109.5 7.61 +9S8 S7 FE4 S5 109.5 7.61 +9S8 S1 FE4 S3 109.5 7.61 +9S8 S1 FE4 S5 109.5 7.61 +9S8 S3 FE4 S5 109.5 7.61 +9S8 S5 FE6 S7 109.5 7.61 +9S8 S7 FE9 S1 109.5 7.61 diff --git a/9/9SQ.cif b/9/9SQ.cif index 944fa9e497..c9ddab3ba7 100644 --- a/9/9SQ.cif +++ b/9/9SQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 9SQ 9SQ . NON-POLYMER 20 15 . data_comp_9SQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,28 +20,28 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9SQ FE2 FE2 FE FE 7.00 -30.135 4.478 41.309 -9SQ FE1 FE1 FE FE 7.00 -28.779 5.955 40.714 -9SQ C1 C1 C CH2 0 -27.913 2.732 39.687 -9SQ C2 C2 C CH2 0 -29.690 3.752 38.164 -9SQ C3 C3 C C -2 -29.232 7.624 40.214 -9SQ C4 C4 C C -1 -27.451 6.602 41.743 -9SQ C5 C5 C C -2 -29.909 6.077 42.114 -9SQ C6 C6 C C -1 -31.857 4.855 41.467 -9SQ C7 C7 C C -2 -30.108 3.852 42.964 -9SQ O7 O7 O O 0 -30.062 3.331 44.282 -9SQ O5 O5 O O 0 -30.343 6.904 43.176 -9SQ N6 N6 N NSP 0 -33.073 5.121 41.580 -9SQ SE1 SE1 SE SE -1 -28.249 3.804 41.277 -9SQ SE2 SE2 SE SE -1 -30.426 5.051 39.412 -9SQ O3 O3 O O 0 -29.586 8.937 39.827 -9SQ N4 N4 N NSP 0 -26.534 7.052 42.463 -9SQ N1 N1 N N31 0 -29.141 2.598 38.890 -9SQ H1 H1 H H 0 -27.610 1.851 39.961 -9SQ H2 H2 H H 0 -27.220 3.154 39.153 -9SQ H3 H3 H H 0 -28.990 4.171 37.636 -9SQ H4 H4 H H 0 -30.398 3.452 37.570 -9SQ H11 H11 H H 0 -29.807 2.194 39.396 +9SQ FE1 FE1 FE FE 7.00 -29.183 6.323 40.641 +9SQ FE2 FE2 FE FE 7.00 -30.208 4.051 42.046 +9SQ C1 C1 C CH2 0 -28.044 3.247 39.411 +9SQ C2 C2 C CH2 0 -30.394 3.780 38.558 +9SQ C3 C3 C C -2 -30.154 7.793 40.471 +9SQ C4 C4 C C -1 -27.844 7.269 41.310 +9SQ C5 C5 C C -2 -29.869 5.796 42.203 +9SQ C6 C6 C C -1 -31.827 4.087 42.762 +9SQ C7 C7 C C -2 -29.516 3.563 43.600 +9SQ O7 O7 O O 0 -29.040 3.226 44.672 +9SQ O5 O5 O O 0 -30.068 6.493 43.185 +9SQ N6 N6 N NSP 0 -32.970 4.113 43.267 +9SQ SE1 SE1 SE SE -1 -28.108 4.291 41.053 +9SQ SE2 SE2 SE SE -1 -30.957 4.938 40.019 +9SQ O3 O3 O O 0 -30.824 8.807 40.353 +9SQ N4 N4 N NSP 0 -26.899 7.937 41.782 +9SQ N1 N1 N N31 0 -29.396 2.809 39.030 +9SQ H1 H1 H H 0 -27.482 2.468 39.555 +9SQ H2 H2 H H 0 -27.662 3.787 38.699 +9SQ H3 H3 H H 0 -30.014 4.321 37.845 +9SQ H4 H4 H H 0 -31.169 3.305 38.216 +9SQ H11 H11 H H 0 -29.759 2.280 39.701 loop_ _chem_comp_acedrg.comp_id @@ -79,25 +78,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9SQ C3 FE1 SING n 1.8 0.03 1.8 0.03 -9SQ C4 FE1 SING n 1.8 0.03 1.8 0.03 -9SQ C5 FE2 SING n 1.77 0.03 1.77 0.03 -9SQ C5 FE1 SING n 1.8 0.03 1.8 0.03 -9SQ C6 FE2 SING n 1.77 0.03 1.77 0.03 -9SQ C7 FE2 SING n 1.77 0.03 1.77 0.03 -9SQ FE2 SE1 SING n 2.0 0.01 2.0 0.01 -9SQ FE2 SE2 SING n 2.0 0.01 2.0 0.01 -9SQ SE1 FE1 SING n 2.46 0.07 2.46 0.07 -9SQ SE2 FE1 SING n 2.46 0.07 2.46 0.07 +9SQ C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C4 FE1 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C5 FE2 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C6 FE2 SINGLE n 1.77 0.03 1.77 0.03 +9SQ C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +9SQ FE2 SE1 SINGLE n 2.52 0.2 2.52 0.2 +9SQ FE2 SE2 SINGLE n 2.52 0.2 2.52 0.2 +9SQ SE1 FE1 SINGLE n 2.52 0.2 2.52 0.2 +9SQ SE2 FE1 SINGLE n 2.52 0.2 2.52 0.2 9SQ C1 SE1 SINGLE n 1.945 0.0200 1.945 0.0200 9SQ C1 N1 SINGLE n 1.464 0.0154 1.464 0.0154 9SQ C2 SE2 SINGLE n 1.945 0.0200 1.945 0.0200 9SQ C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 -9SQ C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +9SQ C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 9SQ C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 -9SQ C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +9SQ C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 9SQ C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 -9SQ C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +9SQ C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 9SQ C1 H1 SINGLE n 1.092 0.0100 0.971 0.0160 9SQ C1 H2 SINGLE n 1.092 0.0100 0.971 0.0160 9SQ C2 H3 SINGLE n 1.092 0.0100 0.971 0.0160 @@ -113,10 +112,13 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd 9SQ FE1 C3 O3 180.00 5.0 9SQ FE1 C4 N4 180.00 5.0 -9SQ FE1 C5 O5 180.00 5.0 +9SQ FE1 C5 FE2 120.00 5.0 +9SQ FE1 C5 O5 120.00 5.0 9SQ FE1 SE1 C1 109.47 5.0 +9SQ FE1 SE1 FE2 109.47 5.0 9SQ FE1 SE2 C2 109.47 5.0 -9SQ FE2 C5 O5 180.00 5.0 +9SQ FE1 SE2 FE2 109.47 5.0 +9SQ FE2 C5 O5 120.00 5.0 9SQ FE2 C6 N6 180.00 5.0 9SQ FE2 C7 O7 180.00 5.0 9SQ FE2 SE1 C1 109.47 5.0 @@ -136,26 +138,26 @@ _chem_comp_angle.value_angle_esd 9SQ C1 N1 C2 116.965 3.00 9SQ C1 N1 H11 110.745 3.00 9SQ C2 N1 H11 110.745 3.00 -9SQ SE2 FE1 C3 90.0 5.0 -9SQ SE2 FE1 C4 180.0 5.0 -9SQ SE2 FE1 C5 90.0 5.0 -9SQ SE2 FE1 SE1 90.0 5.0 9SQ C3 FE1 C4 90.0 5.0 9SQ C3 FE1 C5 90.0 5.0 9SQ C3 FE1 SE1 180.0 5.0 +9SQ C3 FE1 SE2 90.0 5.0 9SQ C4 FE1 C5 90.0 5.0 9SQ C4 FE1 SE1 90.0 5.0 +9SQ C4 FE1 SE2 180.0 5.0 9SQ C5 FE1 SE1 90.0 5.0 +9SQ C5 FE1 SE2 90.0 5.0 +9SQ SE1 FE1 SE2 90.0 5.0 +9SQ C5 FE2 C6 90.0 5.0 +9SQ C5 FE2 C7 90.0 5.0 +9SQ C5 FE2 SE1 90.0 5.0 +9SQ C5 FE2 SE2 90.0 5.0 9SQ C6 FE2 C7 90.0 5.0 -9SQ C6 FE2 SE2 90.0 5.0 -9SQ C6 FE2 C5 90.0 5.0 9SQ C6 FE2 SE1 180.0 5.0 -9SQ C7 FE2 SE2 180.0 5.0 -9SQ C7 FE2 C5 90.0 5.0 +9SQ C6 FE2 SE2 90.0 5.0 9SQ C7 FE2 SE1 90.0 5.0 -9SQ SE2 FE2 C5 90.0 5.0 -9SQ SE2 FE2 SE1 90.0 5.0 -9SQ C5 FE2 SE1 90.0 5.0 +9SQ C7 FE2 SE2 180.0 5.0 +9SQ SE1 FE2 SE2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -167,8 +169,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9SQ sp3_sp3_2 SE1 C1 N1 C2 -60.000 10.0 3 -9SQ sp3_sp3_7 SE2 C2 N1 C1 180.000 10.0 3 +9SQ sp3_sp3_1 SE1 C1 N1 C2 -60.000 10.0 3 +9SQ sp3_sp3_2 SE2 C2 N1 C1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -185,14 +187,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9SQ acedrg 290 "dictionary generator" -9SQ acedrg_database 12 "data source" -9SQ rdkit 2019.09.1 "Chemoinformatics tool" -9SQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9SQ servalcat 0.4.62 'optimization tool' +9SQ acedrg 311 'dictionary generator' +9SQ 'acedrg_database' 12 'data source' +9SQ rdkit 2019.09.1 'Chemoinformatics tool' +9SQ servalcat 0.4.93 'optimization tool' +9SQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9TH.cif b/9/9TH.cif index db9f358b1e..b99bab4f3c 100644 --- a/9/9TH.cif +++ b/9/9TH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 9TH 9TH . NON-POLYMER 69 38 . data_comp_9TH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9TH IR IR IR IR 3.00 19.760 8.719 12.140 -9TH CL CL CL CL -1 21.028 7.466 10.532 -9TH C21 C21 C CH2 0 17.190 7.543 11.915 -9TH C22 C22 C CR6 0 17.955 6.574 12.773 -9TH C23 C23 C CR16 0 17.331 5.505 13.404 -9TH N21 N21 N NRD6 0 19.270 6.800 12.901 -9TH C24 C24 C CR16 0 19.973 5.941 13.652 -9TH C25 C25 C CR16 0 19.419 4.863 14.312 -9TH C26 C26 C CR6 0 18.067 4.618 14.195 -9TH C27 C27 C CR6 0 17.413 3.470 14.879 -9TH C28 C28 C CR16 0 17.570 2.165 14.411 -9TH C29 C29 C CR16 0 16.964 1.093 15.044 -9TH C30 C30 C CR16 0 16.619 3.663 16.010 -9TH C31 C31 C CR16 0 16.007 2.601 16.651 -9TH C32 C32 C CR6 0 16.176 1.312 16.165 -9TH S1 S1 S S3 0 15.391 -0.040 16.996 -9TH O1 O1 O O 0 16.277 -0.474 18.025 -9TH O2 O2 O O 0 14.080 0.389 17.355 -9TH N2 N2 N N32 0 15.214 -1.267 15.981 -9TH N3 N3 N N -1 18.053 8.238 10.964 -9TH S2 S2 S S3 0 17.925 8.008 9.363 -9TH O3 O3 O O 0 18.715 9.028 8.720 -9TH O4 O4 O O 0 18.278 6.637 9.093 -9TH C13 C13 C CR6 0 16.236 8.265 8.896 -9TH C14 C14 C CR16 0 15.705 9.541 8.955 -9TH C15 C15 C CR16 0 14.384 9.743 8.594 -9TH C16 C16 C CR16 0 13.604 8.688 8.184 -9TH C17 C17 C CR16 0 14.134 7.423 8.130 -9TH C18 C18 C CR16 0 15.453 7.199 8.487 -9TH C1 C1 C CR5 -1 19.247 10.419 13.369 -9TH C11 C11 C CH3 0 17.913 10.638 14.032 -9TH C3 C3 C CR5 0 19.655 10.882 12.076 -9TH C4 C4 C CH3 0 18.817 11.652 11.090 -9TH C5 C5 C CR5 0 21.001 10.469 11.863 -9TH C6 C6 C CH3 0 21.777 10.750 10.604 -9TH C7 C7 C CR5 0 21.441 9.757 13.028 -9TH C8 C8 C CH3 0 22.805 9.150 13.225 -9TH C9 C9 C CR5 0 20.357 9.732 13.960 -9TH C10 C10 C CH3 0 20.347 9.114 15.333 -9TH H211 H211 H H 0 16.749 8.206 12.494 -9TH H212 H212 H H 0 16.489 7.053 11.427 -9TH H23 H23 H H 0 16.411 5.376 13.300 -9TH H24 H24 H H 0 20.905 6.096 13.747 -9TH H25 H25 H H 0 19.965 4.294 14.835 -9TH H28 H28 H H 0 18.101 2.009 13.651 -9TH H29 H29 H H 0 17.086 0.227 14.712 -9TH H30 H30 H H 0 16.497 4.533 16.344 -9TH H31 H31 H H 0 15.477 2.753 17.409 -9TH H21N H21N H H 0 15.956 -1.608 15.710 -9TH H22N H22N H H 0 14.606 -1.825 16.222 -9TH H14 H14 H H 0 16.235 10.261 9.234 -9TH H15 H15 H H 0 14.019 10.608 8.630 -9TH H16 H16 H H 0 12.703 8.833 7.939 -9TH H17 H17 H H 0 13.600 6.703 7.850 -9TH H18 H18 H H 0 15.808 6.334 8.448 -9TH H11C H11C H H 0 17.637 9.832 14.497 -9TH H12C H12C H H 0 17.241 10.857 13.368 -9TH H13C H13C H H 0 17.983 11.368 14.668 -9TH H41C H41C H H 0 19.369 12.285 10.604 -9TH H42C H42C H H 0 18.123 12.145 11.556 -9TH H43C H43C H H 0 18.404 11.037 10.463 -9TH H61C H61C H H 0 22.691 10.439 10.692 -9TH H62C H62C H H 0 21.788 11.707 10.435 -9TH H63C H63C H H 0 21.356 10.299 9.855 -9TH H81C H81C H H 0 23.005 9.077 14.171 -9TH H82C H82C H H 0 23.480 9.709 12.808 -9TH H83C H83C H H 0 22.828 8.266 12.823 -9TH H101 H101 H H 0 21.062 8.464 15.414 -9TH H102 H102 H H 0 19.501 8.663 15.487 -9TH H103 H103 H H 0 20.467 9.807 16.003 +9TH IR IR IR IR 3.00 19.777 8.614 11.978 +9TH CL CL CL CL -1 20.960 7.384 10.289 +9TH C21 C21 C CH2 0 17.049 7.557 11.842 +9TH C22 C22 C CR6 0 17.827 6.528 12.613 +9TH C23 C23 C CR16 0 17.208 5.483 13.284 +9TH N21 N21 N NRD6 1 19.146 6.698 12.631 +9TH C24 C24 C CR16 0 19.867 5.786 13.292 +9TH C25 C25 C CR16 0 19.321 4.724 13.986 +9TH C26 C26 C CR6 0 17.948 4.522 13.994 +9TH C27 C27 C CR6 0 17.285 3.371 14.743 +9TH C28 C28 C CR16 0 18.030 2.331 15.332 +9TH C29 C29 C CR16 0 17.433 1.291 16.021 +9TH C30 C30 C CR16 0 15.889 3.299 14.924 +9TH C31 C31 C CR16 0 15.283 2.263 15.613 +9TH C32 C32 C CR6 0 16.056 1.253 16.164 +9TH S1 S1 S S3 0 15.310 -0.083 17.053 +9TH O1 O1 O O 0 15.887 -0.091 18.357 +9TH O2 O2 O O 0 13.893 0.025 16.928 +9TH N2 N2 N N32 0 15.735 -1.456 16.345 +9TH N3 N3 N N -1 17.935 8.289 10.940 +9TH S2 S2 S S3 0 17.860 8.093 9.329 +9TH O3 O3 O O 0 18.692 9.106 8.730 +9TH O4 O4 O O 0 18.182 6.718 9.038 +9TH C13 C13 C CR6 0 16.192 8.399 8.815 +9TH C14 C14 C CR16 0 15.680 9.680 8.909 +9TH C15 C15 C CR16 0 14.376 9.921 8.513 +9TH C16 C16 C CR16 0 13.593 8.897 8.034 +9TH C17 C17 C CR16 0 14.104 7.627 7.946 +9TH C18 C18 C CR16 0 15.405 7.365 8.338 +9TH C1 C1 C CR5 -1 19.382 10.266 13.311 +9TH C11 C11 C CH3 0 18.060 10.539 13.978 +9TH C3 C3 C CR5 0 19.834 10.778 12.051 +9TH C4 C4 C CH3 0 19.064 11.672 11.117 +9TH C5 C5 C CR5 0 21.149 10.279 11.819 +9TH C6 C6 C CH3 0 21.957 10.585 10.587 +9TH C7 C7 C CR5 0 21.524 9.466 12.938 +9TH C8 C8 C CH3 0 22.835 8.746 13.106 +9TH C9 C9 C CR5 0 20.431 9.461 13.862 +9TH C10 C10 C CH3 0 20.360 8.760 15.192 +9TH H211 H211 H H 0 16.627 8.188 12.470 +9TH H212 H212 H H 0 16.338 7.111 11.327 +9TH H23 H23 H H 0 16.278 5.417 13.242 +9TH H24 H24 H H 0 20.809 5.896 13.310 +9TH H25 H25 H H 0 19.897 4.136 14.441 +9TH H28 H28 H H 0 18.964 2.323 15.247 +9TH H29 H29 H H 0 17.961 0.611 16.391 +9TH H30 H30 H H 0 15.338 3.966 14.564 +9TH H31 H31 H H 0 14.352 2.249 15.705 +9TH H21N H21N H H 0 16.586 -1.568 16.290 +9TH H22N H22N H H 0 15.282 -1.629 15.636 +9TH H14 H14 H H 0 16.212 10.380 9.235 +9TH H15 H15 H H 0 14.025 10.791 8.572 +9TH H16 H16 H H 0 12.704 9.069 7.765 +9TH H17 H17 H H 0 13.567 6.928 7.619 +9TH H18 H18 H H 0 15.747 6.496 8.275 +9TH H11C H11C H H 0 17.718 9.726 14.384 +9TH H12C H12C H H 0 17.414 10.854 13.326 +9TH H13C H13C H H 0 18.177 11.216 14.664 +9TH H41C H41C H H 0 19.667 12.278 10.659 +9TH H42C H42C H H 0 18.420 12.198 11.616 +9TH H43C H43C H H 0 18.594 11.131 10.463 +9TH H61C H61C H H 0 22.843 10.196 10.656 +9TH H62C H62C H H 0 22.046 11.547 10.486 +9TH H63C H63C H H 0 21.509 10.222 9.805 +9TH H81C H81C H H 0 23.023 8.609 14.048 +9TH H82C H82C H H 0 23.554 9.272 12.721 +9TH H83C H83C H H 0 22.793 7.885 12.659 +9TH H101 H101 H H 0 21.024 8.055 15.236 +9TH H102 H102 H H 0 19.482 8.364 15.312 +9TH H103 H103 H H 0 20.524 9.399 15.906 loop_ _chem_comp_acedrg.comp_id @@ -176,14 +175,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9TH CL IR SING n 2.4 0.02 2.4 0.02 -9TH N21 IR SING n 2.11 0.03 2.11 0.03 -9TH N3 IR SING n 2.11 0.03 2.11 0.03 -9TH C1 IR SING n 2.16 0.01 2.16 0.01 -9TH C3 IR SING n 2.17 0.02 2.17 0.02 -9TH C5 IR SING n 2.17 0.02 2.17 0.02 -9TH C7 IR SING n 2.17 0.02 2.17 0.02 -9TH C9 IR SING n 2.17 0.02 2.17 0.02 +9TH CL IR SINGLE n 2.4 0.02 2.4 0.02 +9TH N21 IR SINGLE n 2.11 0.03 2.11 0.03 +9TH N3 IR SINGLE n 2.1 0.03 2.1 0.03 +9TH C1 IR SINGLE n 2.16 0.01 2.16 0.01 +9TH C3 IR SINGLE n 2.17 0.02 2.17 0.02 +9TH C5 IR SINGLE n 2.17 0.02 2.17 0.02 +9TH C7 IR SINGLE n 2.17 0.02 2.17 0.02 +9TH C9 IR SINGLE n 2.17 0.02 2.17 0.02 9TH C21 C22 SINGLE n 1.504 0.0100 1.504 0.0100 9TH C21 N3 SINGLE n 1.457 0.0118 1.457 0.0118 9TH C22 C23 DOUBLE y 1.387 0.0100 1.387 0.0100 @@ -262,153 +261,157 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -9TH C22 C21 N3 110.987 3.00 -9TH C22 C21 H211 108.881 2.00 -9TH C22 C21 H212 108.881 2.00 -9TH N3 C21 H211 109.058 1.50 -9TH N3 C21 H212 109.058 1.50 -9TH H211 C21 H212 107.909 1.50 -9TH C21 C22 C23 122.019 1.50 -9TH C21 C22 N21 116.446 1.56 -9TH C23 C22 N21 121.535 1.50 -9TH C22 C23 C26 119.324 2.52 -9TH C22 C23 H23 120.459 1.50 -9TH C26 C23 H23 120.217 1.50 -9TH C22 N21 C24 118.158 1.50 -9TH N21 C24 C25 124.538 1.50 -9TH N21 C24 H24 117.512 1.50 -9TH C25 C24 H24 117.950 1.65 -9TH C24 C25 C26 119.748 1.50 -9TH C24 C25 H25 119.992 1.50 -9TH C26 C25 H25 120.261 1.50 -9TH C23 C26 C25 116.697 1.50 -9TH C23 C26 C27 121.391 1.50 -9TH C25 C26 C27 121.912 1.50 -9TH C26 C27 C28 121.130 1.50 -9TH C26 C27 C30 121.130 1.50 -9TH C28 C27 C30 117.739 1.50 -9TH C27 C28 C29 121.293 1.50 -9TH C27 C28 H28 119.431 1.50 -9TH C29 C28 H28 119.276 1.50 -9TH C28 C29 C32 119.659 1.50 -9TH C28 C29 H29 120.092 1.50 -9TH C32 C29 H29 120.242 1.50 -9TH C27 C30 C31 121.293 1.50 -9TH C27 C30 H30 119.431 1.50 -9TH C31 C30 H30 119.276 1.50 -9TH C30 C31 C32 119.659 1.50 -9TH C30 C31 H31 120.092 1.50 -9TH C32 C31 H31 120.242 1.50 -9TH C29 C32 C31 120.373 1.50 -9TH C29 C32 S1 119.814 1.50 -9TH C31 C32 S1 119.814 1.50 -9TH C32 S1 O1 107.403 1.50 -9TH C32 S1 O2 107.403 1.50 -9TH C32 S1 N2 108.409 1.50 -9TH O1 S1 O2 119.006 1.50 -9TH O1 S1 N2 107.150 1.50 -9TH O2 S1 N2 107.150 1.50 -9TH S1 N2 H21N 113.417 3.00 -9TH S1 N2 H22N 113.417 3.00 -9TH H21N N2 H22N 116.246 3.00 -9TH C21 N3 S2 118.697 2.86 -9TH N3 S2 O3 107.188 2.41 -9TH N3 S2 O4 107.188 2.41 -9TH N3 S2 C13 107.522 1.50 -9TH O3 S2 O4 117.836 2.55 -9TH O3 S2 C13 107.730 1.50 -9TH O4 S2 C13 107.730 1.50 -9TH S2 C13 C14 119.678 1.50 -9TH S2 C13 C18 119.678 1.50 -9TH C14 C13 C18 120.644 1.50 -9TH C13 C14 C15 119.143 1.50 -9TH C13 C14 H14 120.428 1.50 -9TH C15 C14 H14 120.428 1.50 -9TH C14 C15 C16 120.495 1.50 -9TH C14 C15 H15 119.651 1.50 -9TH C16 C15 H15 119.854 1.50 -9TH C15 C16 C17 120.080 1.50 -9TH C15 C16 H16 119.960 1.50 -9TH C17 C16 H16 119.960 1.50 -9TH C16 C17 C18 120.495 1.50 -9TH C16 C17 H17 119.854 1.50 -9TH C18 C17 H17 119.651 1.50 -9TH C13 C18 C17 119.143 1.50 -9TH C13 C18 H18 120.428 1.50 -9TH C17 C18 H18 120.428 1.50 -9TH C11 C1 C3 126.000 3.00 -9TH C11 C1 C9 126.000 3.00 -9TH C3 C1 C9 108.000 1.50 -9TH C1 C11 H11C 109.590 1.50 -9TH C1 C11 H12C 109.590 1.50 -9TH C1 C11 H13C 109.590 1.50 -9TH H11C C11 H12C 109.322 1.87 -9TH H11C C11 H13C 109.322 1.87 -9TH H12C C11 H13C 109.322 1.87 -9TH C1 C3 C4 126.000 3.00 -9TH C1 C3 C5 108.000 1.50 -9TH C4 C3 C5 126.000 3.00 -9TH C3 C4 H41C 109.590 1.50 -9TH C3 C4 H42C 109.590 1.50 -9TH C3 C4 H43C 109.590 1.50 -9TH H41C C4 H42C 109.322 1.87 -9TH H41C C4 H43C 109.322 1.87 -9TH H42C C4 H43C 109.322 1.87 -9TH C3 C5 C6 126.000 3.00 -9TH C3 C5 C7 108.000 1.50 -9TH C6 C5 C7 126.000 3.00 -9TH C5 C6 H61C 109.590 1.50 -9TH C5 C6 H62C 109.590 1.50 -9TH C5 C6 H63C 109.590 1.50 -9TH H61C C6 H62C 109.322 1.87 -9TH H61C C6 H63C 109.322 1.87 -9TH H62C C6 H63C 109.322 1.87 -9TH C5 C7 C8 126.000 3.00 -9TH C5 C7 C9 108.000 1.50 -9TH C8 C7 C9 126.000 3.00 -9TH C7 C8 H81C 109.590 1.50 -9TH C7 C8 H82C 109.590 1.50 -9TH C7 C8 H83C 109.590 1.50 -9TH H81C C8 H82C 109.322 1.87 -9TH H81C C8 H83C 109.322 1.87 -9TH H82C C8 H83C 109.322 1.87 -9TH C1 C9 C7 108.000 1.50 -9TH C1 C9 C10 126.000 3.00 -9TH C7 C9 C10 126.000 3.00 -9TH C9 C10 H101 109.590 1.50 -9TH C9 C10 H102 109.590 1.50 -9TH C9 C10 H103 109.590 1.50 -9TH H101 C10 H102 109.322 1.87 -9TH H101 C10 H103 109.322 1.87 -9TH H102 C10 H103 109.322 1.87 -9TH CL IR N3 86.179 2.633 -9TH CL IR N21 86.188 2.637 -9TH CL IR C1 155.223 5.253 -9TH CL IR C5 95.392 3.512 -9TH CL IR C7 101.243 7.581 -9TH CL IR C9 135.217 11.586 -9TH CL IR C3 122.282 10.258 -9TH N3 IR N21 77.931 4.686 -9TH N3 IR C1 105.942 6.504 -9TH N3 IR C5 128.085 11.537 -9TH N3 IR C7 160.407 5.982 -9TH N3 IR C9 138.342 11.508 -9TH N3 IR C3 101.675 5.231 -9TH N21 IR C1 114.507 9.112 -9TH N21 IR C5 153.207 10.103 -9TH N21 IR C7 116.566 9.17 -9TH N21 IR C9 99.139 3.278 -9TH N21 IR C3 151.103 10.894 -9TH C1 IR C5 64.914 0.749 -9TH C1 IR C7 65.134 0.711 -9TH C1 IR C9 38.867 0.546 -9TH C1 IR C3 38.949 0.587 -9TH C5 IR C7 38.85 0.566 -9TH C5 IR C9 64.646 0.628 -9TH C5 IR C3 38.348 0.607 -9TH C7 IR C9 38.562 0.705 -9TH C7 IR C3 64.817 0.677 -9TH C9 IR C3 64.783 0.776 +9TH IR N21 C22 120.9210 5.0 +9TH IR N21 C24 120.9210 5.0 +9TH IR N3 C21 109.47 5.0 +9TH IR N3 S2 109.47 5.0 +9TH C22 C21 N3 110.987 3.00 +9TH C22 C21 H211 108.881 2.00 +9TH C22 C21 H212 108.881 2.00 +9TH N3 C21 H211 109.058 1.50 +9TH N3 C21 H212 109.058 1.50 +9TH H211 C21 H212 107.909 1.50 +9TH C21 C22 C23 122.019 1.50 +9TH C21 C22 N21 116.446 1.56 +9TH C23 C22 N21 121.535 1.50 +9TH C22 C23 C26 119.324 2.52 +9TH C22 C23 H23 120.459 1.50 +9TH C26 C23 H23 120.217 1.50 +9TH C22 N21 C24 118.158 1.50 +9TH N21 C24 C25 124.538 1.50 +9TH N21 C24 H24 117.512 1.50 +9TH C25 C24 H24 117.950 1.65 +9TH C24 C25 C26 119.748 1.50 +9TH C24 C25 H25 119.992 1.50 +9TH C26 C25 H25 120.261 1.50 +9TH C23 C26 C25 116.697 1.50 +9TH C23 C26 C27 121.391 1.50 +9TH C25 C26 C27 121.912 1.50 +9TH C26 C27 C28 121.130 1.50 +9TH C26 C27 C30 121.130 1.50 +9TH C28 C27 C30 117.739 1.50 +9TH C27 C28 C29 121.293 1.50 +9TH C27 C28 H28 119.431 1.50 +9TH C29 C28 H28 119.276 1.50 +9TH C28 C29 C32 119.659 1.50 +9TH C28 C29 H29 120.092 1.50 +9TH C32 C29 H29 120.242 1.50 +9TH C27 C30 C31 121.293 1.50 +9TH C27 C30 H30 119.431 1.50 +9TH C31 C30 H30 119.276 1.50 +9TH C30 C31 C32 119.659 1.50 +9TH C30 C31 H31 120.092 1.50 +9TH C32 C31 H31 120.242 1.50 +9TH C29 C32 C31 120.373 1.50 +9TH C29 C32 S1 119.814 1.50 +9TH C31 C32 S1 119.814 1.50 +9TH C32 S1 O1 107.403 1.50 +9TH C32 S1 O2 107.403 1.50 +9TH C32 S1 N2 108.409 1.50 +9TH O1 S1 O2 119.006 1.50 +9TH O1 S1 N2 107.150 1.50 +9TH O2 S1 N2 107.150 1.50 +9TH S1 N2 H21N 113.417 3.00 +9TH S1 N2 H22N 113.417 3.00 +9TH H21N N2 H22N 116.246 3.00 +9TH C21 N3 S2 118.697 2.86 +9TH N3 S2 O3 107.188 2.41 +9TH N3 S2 O4 107.188 2.41 +9TH N3 S2 C13 107.522 1.50 +9TH O3 S2 O4 117.836 2.55 +9TH O3 S2 C13 107.730 1.50 +9TH O4 S2 C13 107.730 1.50 +9TH S2 C13 C14 119.678 1.50 +9TH S2 C13 C18 119.678 1.50 +9TH C14 C13 C18 120.644 1.50 +9TH C13 C14 C15 119.143 1.50 +9TH C13 C14 H14 120.428 1.50 +9TH C15 C14 H14 120.428 1.50 +9TH C14 C15 C16 120.495 1.50 +9TH C14 C15 H15 119.651 1.50 +9TH C16 C15 H15 119.854 1.50 +9TH C15 C16 C17 120.080 1.50 +9TH C15 C16 H16 119.960 1.50 +9TH C17 C16 H16 119.960 1.50 +9TH C16 C17 C18 120.495 1.50 +9TH C16 C17 H17 119.854 1.50 +9TH C18 C17 H17 119.651 1.50 +9TH C13 C18 C17 119.143 1.50 +9TH C13 C18 H18 120.428 1.50 +9TH C17 C18 H18 120.428 1.50 +9TH C11 C1 C3 126.000 3.00 +9TH C11 C1 C9 126.000 3.00 +9TH C3 C1 C9 108.000 1.50 +9TH C1 C11 H11C 109.590 1.50 +9TH C1 C11 H12C 109.590 1.50 +9TH C1 C11 H13C 109.590 1.50 +9TH H11C C11 H12C 109.322 1.87 +9TH H11C C11 H13C 109.322 1.87 +9TH H12C C11 H13C 109.322 1.87 +9TH C1 C3 C4 126.000 3.00 +9TH C1 C3 C5 108.000 1.50 +9TH C4 C3 C5 126.000 3.00 +9TH C3 C4 H41C 109.590 1.50 +9TH C3 C4 H42C 109.590 1.50 +9TH C3 C4 H43C 109.590 1.50 +9TH H41C C4 H42C 109.322 1.87 +9TH H41C C4 H43C 109.322 1.87 +9TH H42C C4 H43C 109.322 1.87 +9TH C3 C5 C6 126.000 3.00 +9TH C3 C5 C7 108.000 1.50 +9TH C6 C5 C7 126.000 3.00 +9TH C5 C6 H61C 109.590 1.50 +9TH C5 C6 H62C 109.590 1.50 +9TH C5 C6 H63C 109.590 1.50 +9TH H61C C6 H62C 109.322 1.87 +9TH H61C C6 H63C 109.322 1.87 +9TH H62C C6 H63C 109.322 1.87 +9TH C5 C7 C8 126.000 3.00 +9TH C5 C7 C9 108.000 1.50 +9TH C8 C7 C9 126.000 3.00 +9TH C7 C8 H81C 109.590 1.50 +9TH C7 C8 H82C 109.590 1.50 +9TH C7 C8 H83C 109.590 1.50 +9TH H81C C8 H82C 109.322 1.87 +9TH H81C C8 H83C 109.322 1.87 +9TH H82C C8 H83C 109.322 1.87 +9TH C1 C9 C7 108.000 1.50 +9TH C1 C9 C10 126.000 3.00 +9TH C7 C9 C10 126.000 3.00 +9TH C9 C10 H101 109.590 1.50 +9TH C9 C10 H102 109.590 1.50 +9TH C9 C10 H103 109.590 1.50 +9TH H101 C10 H102 109.322 1.87 +9TH H101 C10 H103 109.322 1.87 +9TH H102 C10 H103 109.322 1.87 +9TH CL IR N3 86.02 2.72 +9TH CL IR N21 86.18 2.57 +9TH CL IR C1 153.81 6.49 +9TH CL IR C5 96.45 4.93 +9TH CL IR C7 101.7 8.77 +9TH CL IR C9 134.66 13.73 +9TH CL IR C3 123.15 12.94 +9TH N3 IR N21 77.8 4.41 +9TH N3 IR C1 106.86 8.01 +9TH N3 IR C5 127.74 13.36 +9TH N3 IR C7 158.59 7.2 +9TH N3 IR C9 138.99 13.72 +9TH N3 IR C3 102.09 5.66 +9TH N21 IR C1 114.48 10.7 +9TH N21 IR C5 153.03 11.54 +9TH N21 IR C7 117.65 11.26 +9TH N21 IR C9 99.96 3.75 +9TH N21 IR C3 150.0 12.73 +9TH C1 IR C5 64.94 0.79 +9TH C1 IR C7 65.06 0.7 +9TH C1 IR C9 38.88 0.55 +9TH C1 IR C3 38.93 0.58 +9TH C5 IR C7 38.76 0.6 +9TH C5 IR C9 64.7 0.65 +9TH C5 IR C3 38.45 0.63 +9TH C7 IR C9 38.58 0.72 +9TH C7 IR C3 64.78 0.68 +9TH C9 IR C3 64.85 0.76 loop_ _chem_comp_tor.comp_id @@ -420,63 +423,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9TH const_63 C28 C29 C32 C31 0.000 0.0 1 -9TH const_66 H29 C29 C32 S1 0.000 0.0 1 -9TH const_71 C27 C30 C31 C32 0.000 0.0 1 -9TH const_74 H30 C30 C31 H31 0.000 0.0 1 -9TH const_67 C30 C31 C32 C29 0.000 0.0 1 -9TH const_70 H31 C31 C32 S1 0.000 0.0 1 -9TH sp2_sp3_10 C29 C32 S1 O1 150.000 20.0 6 -9TH sp3_sp3_2 H21N N2 S1 O1 -60.000 10.0 3 -9TH sp2_sp3_17 C21 N3 S2 O3 120.000 20.0 6 -9TH sp2_sp3_21 C14 C13 S2 N3 30.000 20.0 6 -9TH sp2_sp3_8 S2 N3 C21 C22 120.000 20.0 6 -9TH sp2_sp3_2 C23 C22 C21 N3 -90.000 20.0 6 -9TH const_sp2_sp2_1 C18 C13 C14 C15 0.000 0.0 1 -9TH const_sp2_sp2_4 S2 C13 C14 H14 0.000 0.0 1 -9TH const_85 C14 C13 C18 C17 0.000 0.0 1 -9TH const_88 S2 C13 C18 H18 0.000 0.0 1 -9TH const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 -9TH const_sp2_sp2_8 H14 C14 C15 H15 0.000 0.0 1 -9TH const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 -9TH const_12 H15 C15 C16 H16 0.000 0.0 1 -9TH const_13 C15 C16 C17 C18 0.000 0.0 1 -9TH const_16 H16 C16 C17 H17 0.000 0.0 1 -9TH const_17 C16 C17 C18 C13 0.000 0.0 1 -9TH const_20 H17 C17 C18 H18 0.000 0.0 1 -9TH sp2_sp3_25 C3 C1 C11 H11C 150.000 20.0 6 -9TH const_21 C9 C1 C3 C5 0.000 0.0 1 -9TH const_24 C11 C1 C3 C4 0.000 0.0 1 -9TH const_89 C3 C1 C9 C7 0.000 0.0 1 -9TH const_92 C11 C1 C9 C10 0.000 0.0 1 -9TH const_37 N21 C22 C23 C26 0.000 0.0 1 -9TH const_40 C21 C22 C23 H23 0.000 0.0 1 -9TH const_75 C23 C22 N21 C24 0.000 0.0 1 -9TH sp2_sp3_31 C1 C3 C4 H41C 150.000 20.0 6 -9TH const_25 C1 C3 C5 C7 0.000 0.0 1 -9TH const_28 C4 C3 C5 C6 0.000 0.0 1 -9TH sp2_sp3_37 C3 C5 C6 H61C 150.000 20.0 6 -9TH const_29 C3 C5 C7 C9 0.000 0.0 1 -9TH const_32 C6 C5 C7 C8 0.000 0.0 1 -9TH sp2_sp3_43 C5 C7 C8 H81C 150.000 20.0 6 -9TH const_33 C5 C7 C9 C1 0.000 0.0 1 -9TH const_36 C8 C7 C9 C10 0.000 0.0 1 -9TH sp2_sp3_49 C1 C9 C10 H101 150.000 20.0 6 -9TH const_41 C22 C23 C26 C25 0.000 0.0 1 -9TH const_44 H23 C23 C26 C27 0.000 0.0 1 -9TH const_53 C25 C24 N21 C22 0.000 0.0 1 -9TH const_49 N21 C24 C25 C26 0.000 0.0 1 -9TH const_52 H24 C24 C25 H25 0.000 0.0 1 -9TH const_45 C24 C25 C26 C23 0.000 0.0 1 -9TH const_48 H25 C25 C26 C27 0.000 0.0 1 -9TH sp2_sp2_77 C23 C26 C27 C28 180.000 5.0 2 -9TH sp2_sp2_80 C25 C26 C27 C30 180.000 5.0 2 -9TH const_81 C28 C27 C30 C31 0.000 0.0 1 -9TH const_84 C26 C27 C30 H30 0.000 0.0 1 -9TH const_55 C30 C27 C28 C29 0.000 0.0 1 -9TH const_58 C26 C27 C28 H28 0.000 0.0 1 -9TH const_59 C27 C28 C29 C32 0.000 0.0 1 -9TH const_62 H28 C28 C29 H29 0.000 0.0 1 +9TH const_0 C28 C29 C32 S1 180.000 0.0 1 +9TH const_1 C27 C30 C31 C32 0.000 0.0 1 +9TH const_2 C30 C31 C32 S1 180.000 0.0 1 +9TH sp2_sp3_1 C29 C32 S1 O1 150.000 20.0 6 +9TH sp3_sp3_1 H21N N2 S1 O1 -60.000 10.0 3 +9TH sp2_sp3_2 C21 N3 S2 O3 120.000 20.0 6 +9TH sp2_sp3_3 C14 C13 S2 N3 30.000 20.0 6 +9TH sp2_sp3_4 S2 N3 C21 C22 120.000 20.0 6 +9TH sp2_sp3_5 C23 C22 C21 N3 -90.000 20.0 6 +9TH const_3 S2 C13 C14 C15 180.000 0.0 1 +9TH const_4 S2 C13 C18 C17 180.000 0.0 1 +9TH const_5 C13 C14 C15 C16 0.000 0.0 1 +9TH const_6 C14 C15 C16 C17 0.000 0.0 1 +9TH const_7 C15 C16 C17 C18 0.000 0.0 1 +9TH const_8 C16 C17 C18 C13 0.000 0.0 1 +9TH sp2_sp3_6 C3 C1 C11 H11C 150.000 20.0 6 +9TH const_9 C11 C1 C3 C4 0.000 0.0 1 +9TH const_10 C11 C1 C9 C10 0.000 0.0 1 +9TH const_11 C21 C22 C23 C26 180.000 0.0 1 +9TH const_12 C21 C22 N21 C24 180.000 0.0 1 +9TH sp2_sp3_7 C1 C3 C4 H41C 150.000 20.0 6 +9TH const_13 C4 C3 C5 C6 0.000 0.0 1 +9TH sp2_sp3_8 C3 C5 C6 H61C 150.000 20.0 6 +9TH const_14 C6 C5 C7 C8 0.000 0.0 1 +9TH sp2_sp3_9 C5 C7 C8 H81C 150.000 20.0 6 +9TH const_15 C8 C7 C9 C10 0.000 0.0 1 +9TH sp2_sp3_10 C1 C9 C10 H101 150.000 20.0 6 +9TH const_16 C22 C23 C26 C25 0.000 0.0 1 +9TH const_17 C25 C24 N21 C22 0.000 0.0 1 +9TH const_18 N21 C24 C25 C26 0.000 0.0 1 +9TH const_19 C24 C25 C26 C23 0.000 0.0 1 +9TH sp2_sp2_1 C23 C26 C27 C28 180.000 5.0 2 +9TH const_20 C26 C27 C30 C31 180.000 0.0 1 +9TH const_21 C26 C27 C28 C29 180.000 0.0 1 +9TH const_22 C27 C28 C29 C32 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -494,6 +475,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +9TH plan-5 IR 0.060 +9TH plan-5 N21 0.060 +9TH plan-5 C22 0.060 +9TH plan-5 C24 0.060 9TH plan-1 C26 0.020 9TH plan-1 C27 0.020 9TH plan-1 C28 0.020 @@ -574,14 +559,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9TH acedrg 289 "dictionary generator" -9TH acedrg_database 12 "data source" -9TH rdkit 2019.09.1 "Chemoinformatics tool" -9TH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9TH servalcat 0.4.62 'optimization tool' +9TH acedrg 311 'dictionary generator' +9TH 'acedrg_database' 12 'data source' +9TH rdkit 2019.09.1 'Chemoinformatics tool' +9TH servalcat 0.4.93 'optimization tool' +9TH metalCoord 0.1.63 'metal coordination analysis' diff --git a/9/9UX.cif b/9/9UX.cif new file mode 100644 index 0000000000..823754a450 --- /dev/null +++ b/9/9UX.cif @@ -0,0 +1,69 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +9UX 9UX dioxo(di-mu-sulfide)dimolybdenum NON-POLYMER 4 0 . + +data_comp_9UX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +9UX MO1 MO1 MO MO 0.00 -34.215 -32.204 2.589 +9UX MO2 MO2 MO MO 0.00 -32.751 -32.755 -0.161 +9UX O1 O1 O O -2.00 -32.516 -32.327 3.558 +9UX O2 O2 O O -2.00 -31.104 -32.928 0.339 +9UX S1 S1 S S -2.00 -34.128 -34.021 1.306 +9UX S2 S2 S S -2.00 -33.675 -30.844 0.912 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +9UX MO1 O1 DOUB 1.96 0.23 1.96 0.23 +9UX MO1 S1 SING 2.38 0.13 2.38 0.13 +9UX MO1 S2 SING 2.38 0.13 2.38 0.13 +9UX MO2 O2 DOUB 1.73 0.06 1.73 0.06 +9UX MO2 S1 SING 2.37 0.03 2.37 0.03 +9UX MO2 S2 SING 2.37 0.03 2.37 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +9UX acedrg 311 'dictionary generator' +9UX 'acedrg_database' 12 'data source' +9UX rdkit 2019.09.1 'Chemoinformatics tool' +9UX metalCoord 0.1.63 'metal coordination analysis' +9UX servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +9UX O1 MO1 S1 101.54 5.0 +9UX O1 MO1 S2 101.54 5.0 +9UX S1 MO1 S2 101.53 5.0 +9UX O2 MO2 S1 108.66 1.72 +9UX O2 MO2 S2 108.66 1.72 +9UX S1 MO2 S2 84.14 2.01 diff --git a/9/9ZQ.cif b/9/9ZQ.cif index 5b84753ab2..81f33266ab 100644 --- a/9/9ZQ.cif +++ b/9/9ZQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level 9ZQ 9ZQ Ru(phen)2(dppz-11,12-Me2) NON-POLYMER 82 52 . data_comp_9ZQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,89 +20,89 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -9ZQ RU RU RU RU 0.00 32.288 -6.333 -5.011 -9ZQ C37 C37 C CR16 0 28.333 -8.193 -5.291 -9ZQ C38 C38 C CR16 0 29.726 -8.060 -5.223 -9ZQ C41 C41 C CR16 0 27.570 -7.076 -5.216 -9ZQ C35 C35 C CR66 0 28.178 -5.820 -5.074 -9ZQ C36 C36 C CR66 0 29.589 -5.774 -5.013 -9ZQ C29 C29 C CR66 0 30.245 -4.489 -4.866 -9ZQ N12 N12 N NRD6 0 30.352 -6.900 -5.089 -9ZQ C34 C34 C CR16 0 27.425 -4.609 -4.990 -9ZQ C33 C33 C CR16 0 28.030 -3.423 -4.854 -9ZQ C32 C32 C CR66 0 29.453 -3.321 -4.787 -9ZQ C40 C40 C CR16 0 30.114 -2.092 -4.645 -9ZQ C31 C31 C CR16 0 31.467 -2.053 -4.587 -9ZQ C30 C30 C CR16 0 32.177 -3.257 -4.672 -9ZQ N9 N9 N NRD6 0 31.605 -4.444 -4.807 -9ZQ N1 N1 N NRD6 0 34.196 -5.707 -4.988 -9ZQ C12 C12 C CR16 0 35.082 -5.522 -4.019 -9ZQ C11 C11 C CR16 0 36.398 -5.091 -4.229 -9ZQ C9 C9 C CR16 0 36.811 -4.841 -5.509 -9ZQ N8 N8 N NRD6 0 32.273 -6.621 -3.014 -9ZQ C28 C28 C CR16 0 31.971 -5.867 -1.967 -9ZQ C27 C27 C CR16 0 32.039 -6.309 -0.640 -9ZQ C42 C42 C CR16 0 32.435 -7.583 -0.400 -9ZQ C26 C26 C CR66 0 32.672 -7.901 -2.778 -9ZQ C25 C25 C CR66 0 32.767 -8.427 -1.470 -9ZQ C24 C24 C CR16 0 33.191 -9.778 -1.277 -9ZQ C23 C23 C CR16 0 33.503 -10.562 -2.315 -9ZQ C22 C22 C CR66 0 33.424 -10.081 -3.657 -9ZQ C43 C43 C CR16 0 33.744 -10.881 -4.764 -9ZQ C21 C21 C CR16 0 33.652 -10.373 -6.017 -9ZQ C20 C20 C CR16 0 33.233 -9.045 -6.173 -9ZQ C19 C19 C CR66 0 33.010 -8.752 -3.903 -9ZQ N5 N5 N NRD6 0 32.919 -8.246 -5.164 -9ZQ N2 N2 N NRD6 0 32.379 -6.081 -7.003 -9ZQ C1 C1 C CR66 0 33.623 -5.662 -7.338 -9ZQ C10 C10 C CR66 0 34.596 -5.461 -6.258 -9ZQ C8 C8 C CR66 0 35.913 -5.021 -6.567 -9ZQ C2 C2 C CR16 0 31.507 -6.260 -7.984 -9ZQ C3 C3 C CR16 0 31.791 -6.043 -9.338 -9ZQ C4 C4 C CR16 0 33.044 -5.619 -9.687 -9ZQ C5 C5 C CR66 0 34.002 -5.416 -8.686 -9ZQ C6 C6 C CR66 0 35.356 -4.964 -9.004 -9ZQ C7 C7 C CR66 0 36.303 -4.768 -7.954 -9ZQ N4 N4 N NRD6 0 37.544 -4.358 -8.199 -9ZQ N3 N3 N NRD6 0 35.669 -4.745 -10.278 -9ZQ C15 C15 C CR66 0 36.930 -4.327 -10.540 -9ZQ C13 C13 C CR66 0 37.875 -4.132 -9.492 -9ZQ C16 C16 C CR16 0 37.331 -4.076 -11.872 -9ZQ C17 C17 C CR6 0 38.600 -3.646 -12.185 -9ZQ C18 C18 C CR6 0 39.558 -3.452 -11.125 -9ZQ C14 C14 C CR16 0 39.177 -3.694 -9.825 -9ZQ C39 C39 C CH3 0 40.970 -2.985 -11.401 -9ZQ C44 C44 C CH3 0 38.955 -3.403 -13.636 -9ZQ H1 H1 H H 0 27.938 -9.042 -5.387 -9ZQ H2 H2 H H 0 30.250 -8.841 -5.275 -9ZQ H3 H3 H H 0 26.633 -7.140 -5.260 -9ZQ H4 H4 H H 0 26.485 -4.649 -5.031 -9ZQ H5 H5 H H 0 27.511 -2.639 -4.801 -9ZQ H6 H6 H H 0 29.615 -1.296 -4.590 -9ZQ H7 H7 H H 0 31.922 -1.234 -4.492 -9ZQ H8 H8 H H 0 33.117 -3.222 -4.631 -9ZQ H9 H9 H H 0 34.809 -5.691 -3.135 -9ZQ H10 H10 H H 0 36.984 -4.978 -3.502 -9ZQ H11 H11 H H 0 37.693 -4.551 -5.669 -9ZQ H12 H12 H H 0 31.696 -4.981 -2.127 -9ZQ H13 H13 H H 0 31.813 -5.733 0.069 -9ZQ H14 H14 H H 0 32.488 -7.903 0.483 -9ZQ H15 H15 H H 0 33.251 -10.119 -0.401 -9ZQ H16 H16 H H 0 33.780 -11.450 -2.161 -9ZQ H17 H17 H H 0 34.023 -11.770 -4.634 -9ZQ H18 H18 H H 0 33.864 -10.899 -6.767 -9ZQ H19 H19 H H 0 33.172 -8.699 -7.046 -9ZQ H20 H20 H H 0 30.642 -6.551 -7.757 -9ZQ H21 H21 H H 0 31.131 -6.187 -9.993 -9ZQ H22 H22 H H 0 33.253 -5.468 -10.593 -9ZQ H23 H23 H H 0 36.701 -4.206 -12.566 -9ZQ H24 H24 H H 0 39.803 -3.565 -9.127 -9ZQ H25 H25 H H 0 41.451 -2.856 -10.566 -9ZQ H26 H26 H H 0 40.951 -2.139 -11.880 -9ZQ H27 H27 H H 0 41.439 -3.650 -11.934 -9ZQ H28 H28 H H 0 39.271 -2.491 -13.751 -9ZQ H29 H29 H H 0 38.175 -3.536 -14.201 -9ZQ H30 H30 H H 0 39.651 -4.024 -13.912 +9ZQ RU RU RU RU 0.00 32.264 -6.390 -5.043 +9ZQ C37 C37 C CR16 0 28.263 -8.179 -5.287 +9ZQ C38 C38 C CR16 0 29.658 -8.051 -5.252 +9ZQ C41 C41 C CR16 0 27.502 -7.059 -5.188 +9ZQ C35 C35 C CR66 0 28.116 -5.805 -5.053 +9ZQ C36 C36 C CR66 0 29.526 -5.769 -5.026 +9ZQ C29 C29 C CR66 0 30.199 -4.495 -4.888 +9ZQ N12 N12 N NRD6 1 30.286 -6.891 -5.126 +9ZQ C34 C34 C CR16 0 27.377 -4.584 -4.944 +9ZQ C33 C33 C CR16 0 28.001 -3.403 -4.816 +9ZQ C32 C32 C CR66 0 29.428 -3.317 -4.784 +9ZQ C40 C40 C CR16 0 30.118 -2.102 -4.651 +9ZQ C31 C31 C CR16 0 31.475 -2.092 -4.628 +9ZQ C30 C30 C CR16 0 32.160 -3.310 -4.738 +9ZQ N9 N9 N NRD6 1 31.557 -4.483 -4.865 +9ZQ N1 N1 N NRD6 1 34.202 -5.788 -5.050 +9ZQ C12 C12 C CR16 0 35.074 -5.620 -4.067 +9ZQ C11 C11 C CR16 0 36.388 -5.172 -4.255 +9ZQ C9 C9 C CR16 0 36.812 -4.887 -5.526 +9ZQ N8 N8 N NRD6 1 32.237 -6.706 -3.026 +9ZQ C28 C28 C CR16 0 31.929 -5.928 -1.999 +9ZQ C27 C27 C CR16 0 31.999 -6.343 -0.662 +9ZQ C42 C42 C CR16 0 32.401 -7.611 -0.392 +9ZQ C26 C26 C CR66 0 32.640 -7.976 -2.758 +9ZQ C25 C25 C CR66 0 32.739 -8.478 -1.443 +9ZQ C24 C24 C CR16 0 33.171 -9.825 -1.232 +9ZQ C23 C23 C CR16 0 33.485 -10.624 -2.264 +9ZQ C22 C22 C CR66 0 33.401 -10.159 -3.614 +9ZQ C43 C43 C CR16 0 33.720 -10.962 -4.720 +9ZQ C21 C21 C CR16 0 33.618 -10.458 -5.976 +9ZQ C20 C20 C CR16 0 33.191 -9.133 -6.138 +9ZQ C19 C19 C CR66 0 32.979 -8.837 -3.870 +9ZQ N5 N5 N NRD6 1 32.878 -8.334 -5.129 +9ZQ N2 N2 N NRD6 1 32.416 -6.135 -7.050 +9ZQ C1 C1 C CR66 0 33.651 -5.696 -7.389 +9ZQ C10 C10 C CR66 0 34.616 -5.508 -6.308 +9ZQ C8 C8 C CR66 0 35.925 -5.050 -6.597 +9ZQ C2 C2 C CR16 0 31.539 -6.306 -8.027 +9ZQ C3 C3 C CR16 0 31.815 -6.060 -9.379 +9ZQ C4 C4 C CR16 0 33.062 -5.615 -9.727 +9ZQ C5 C5 C CR66 0 34.023 -5.419 -8.727 +9ZQ C6 C6 C CR66 0 35.373 -4.946 -9.033 +9ZQ C7 C7 C CR66 0 36.316 -4.763 -7.977 +9ZQ N4 N4 N NRD6 0 37.554 -4.335 -8.210 +9ZQ N3 N3 N NRD6 0 35.687 -4.697 -10.302 +9ZQ C15 C15 C CR66 0 36.944 -4.260 -10.552 +9ZQ C13 C13 C CR66 0 37.885 -4.078 -9.498 +9ZQ C16 C16 C CR16 0 37.345 -3.977 -11.877 +9ZQ C17 C17 C CR6 0 38.610 -3.526 -12.178 +9ZQ C18 C18 C CR6 0 39.564 -3.346 -11.112 +9ZQ C14 C14 C CR16 0 39.183 -3.620 -9.818 +9ZQ C39 C39 C CH3 0 40.972 -2.858 -11.374 +9ZQ C44 C44 C CH3 0 38.966 -3.248 -13.622 +9ZQ H1 H1 H H 0 27.863 -9.026 -5.378 +9ZQ H2 H2 H H 0 30.180 -8.831 -5.321 +9ZQ H3 H3 H H 0 26.563 -7.122 -5.210 +9ZQ H4 H4 H H 0 26.436 -4.614 -4.962 +9ZQ H5 H5 H H 0 27.492 -2.613 -4.746 +9ZQ H6 H6 H H 0 29.638 -1.297 -4.579 +9ZQ H7 H7 H H 0 31.949 -1.284 -4.540 +9ZQ H8 H8 H H 0 33.101 -3.296 -4.721 +9ZQ H9 H9 H H 0 34.793 -5.813 -3.190 +9ZQ H10 H10 H H 0 36.967 -5.070 -3.520 +9ZQ H11 H11 H H 0 37.692 -4.585 -5.671 +9ZQ H12 H12 H H 0 31.649 -5.048 -2.179 +9ZQ H13 H13 H H 0 31.770 -5.753 0.034 +9ZQ H14 H14 H H 0 32.455 -7.911 0.498 +9ZQ H15 H15 H H 0 33.235 -10.155 -0.352 +9ZQ H16 H16 H H 0 33.767 -11.508 -2.099 +9ZQ H17 H17 H H 0 34.005 -11.850 -4.588 +9ZQ H18 H18 H H 0 33.829 -10.987 -6.725 +9ZQ H19 H19 H H 0 33.122 -8.790 -7.012 +9ZQ H20 H20 H H 0 30.679 -6.612 -7.799 +9ZQ H21 H21 H H 0 31.153 -6.198 -10.033 +9ZQ H22 H22 H H 0 33.265 -5.445 -10.631 +9ZQ H23 H23 H H 0 36.718 -4.098 -12.575 +9ZQ H24 H24 H H 0 39.805 -3.499 -9.116 +9ZQ H25 H25 H H 0 41.450 -2.743 -10.535 +9ZQ H26 H26 H H 0 40.945 -2.001 -11.833 +9ZQ H27 H27 H H 0 41.448 -3.505 -11.922 +9ZQ H28 H28 H H 0 39.272 -2.329 -13.717 +9ZQ H29 H29 H H 0 38.188 -3.378 -14.192 +9ZQ H30 H30 H H 0 39.670 -3.854 -13.909 loop_ _chem_comp_acedrg.comp_id @@ -202,12 +201,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -9ZQ N2 RU SING n 2.07 0.06 2.07 0.06 -9ZQ N5 RU SING n 2.07 0.06 2.07 0.06 -9ZQ N12 RU SING n 2.07 0.06 2.07 0.06 -9ZQ RU N1 SING n 2.07 0.06 2.07 0.06 -9ZQ RU N9 SING n 2.07 0.06 2.07 0.06 -9ZQ RU N8 SING n 2.07 0.06 2.07 0.06 +9ZQ N2 RU SINGLE n 2.07 0.06 2.07 0.06 +9ZQ N5 RU SINGLE n 2.07 0.06 2.07 0.06 +9ZQ N12 RU SINGLE n 2.07 0.06 2.07 0.06 +9ZQ RU N1 SINGLE n 2.07 0.06 2.07 0.06 +9ZQ RU N9 SINGLE n 2.07 0.06 2.07 0.06 +9ZQ RU N8 SINGLE n 2.07 0.06 2.07 0.06 9ZQ C17 C44 SINGLE n 1.507 0.0100 1.507 0.0100 9ZQ C16 C17 DOUBLE y 1.373 0.0100 1.373 0.0100 9ZQ C17 C18 SINGLE y 1.433 0.0100 1.433 0.0100 @@ -306,167 +305,179 @@ _chem_comp_angle.atom_id_2 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1.50 -9ZQ C30 C31 C40 118.847 1.50 -9ZQ C30 C31 H7 120.469 1.50 -9ZQ C40 C31 H7 120.684 1.50 -9ZQ N9 C30 C31 124.025 1.50 -9ZQ N9 C30 H8 117.783 1.50 -9ZQ C31 C30 H8 118.192 1.50 -9ZQ C29 N9 C30 117.541 1.50 -9ZQ C10 N1 C12 117.185 1.50 -9ZQ N1 C12 C11 124.071 1.50 -9ZQ N1 C12 H9 117.760 1.50 -9ZQ C11 C12 H9 118.169 1.50 -9ZQ C9 C11 C12 118.678 1.50 -9ZQ C9 C11 H10 120.851 1.50 -9ZQ C12 C11 H10 120.472 1.50 -9ZQ C8 C9 C11 119.240 1.50 -9ZQ C8 C9 H11 120.369 1.50 -9ZQ C11 C9 H11 120.391 1.50 -9ZQ C26 N8 C28 117.541 1.50 -9ZQ N8 C28 C27 124.025 1.50 -9ZQ N8 C28 H12 117.783 1.50 -9ZQ C27 C28 H12 118.192 1.50 -9ZQ C28 C27 C42 118.847 1.50 -9ZQ C28 C27 H13 120.469 1.50 -9ZQ C42 C27 H13 120.684 1.50 -9ZQ C25 C42 C27 119.906 1.50 -9ZQ C25 C42 H14 119.879 1.50 -9ZQ C27 C42 H14 120.215 1.50 -9ZQ C19 C26 N8 118.538 1.50 -9ZQ C19 C26 C25 119.168 1.50 -9ZQ N8 C26 C25 122.294 1.50 -9ZQ C26 C25 C24 119.660 1.50 -9ZQ C26 C25 C42 117.387 1.50 -9ZQ C24 C25 C42 122.953 1.50 -9ZQ C23 C24 C25 121.167 1.50 -9ZQ C23 C24 H15 119.635 1.50 -9ZQ C25 C24 H15 119.198 1.50 -9ZQ C22 C23 C24 121.167 1.50 -9ZQ C22 C23 H16 119.198 1.50 -9ZQ C24 C23 H16 119.635 1.50 -9ZQ C43 C22 C19 117.382 1.50 -9ZQ C43 C22 C23 122.953 1.50 -9ZQ C19 C22 C23 119.665 1.50 -9ZQ C21 C43 C22 119.906 1.50 -9ZQ C21 C43 H17 120.215 1.50 -9ZQ C22 C43 H17 119.879 1.50 -9ZQ C20 C21 C43 118.847 1.50 -9ZQ C20 C21 H18 120.469 1.50 -9ZQ C43 C21 H18 120.684 1.50 -9ZQ C21 C20 N5 124.025 1.50 -9ZQ C21 C20 H19 118.192 1.50 -9ZQ N5 C20 H19 117.783 1.50 -9ZQ N5 C19 C22 122.294 1.50 -9ZQ N5 C19 C26 118.538 1.50 -9ZQ C22 C19 C26 119.168 1.50 -9ZQ C20 N5 C19 117.541 1.50 -9ZQ C2 N2 C1 117.185 1.50 -9ZQ C5 C1 N2 122.586 1.50 -9ZQ C5 C1 C10 119.954 1.50 -9ZQ N2 C1 C10 117.460 1.50 -9ZQ C1 C10 C8 119.954 1.50 -9ZQ C1 C10 N1 117.460 1.50 -9ZQ C8 C10 N1 122.586 1.50 -9ZQ C7 C8 C10 120.424 1.50 -9ZQ C7 C8 C9 121.337 1.50 -9ZQ C10 C8 C9 118.239 1.50 -9ZQ C3 C2 N2 124.071 1.50 -9ZQ C3 C2 H20 118.169 1.50 -9ZQ N2 C2 H20 117.760 1.50 -9ZQ C4 C3 C2 118.678 1.50 -9ZQ C4 C3 H21 120.851 1.50 -9ZQ C2 C3 H21 120.472 1.50 -9ZQ C3 C4 C5 119.240 1.50 -9ZQ C3 C4 H22 120.391 1.50 -9ZQ C5 C4 H22 120.369 1.50 -9ZQ C4 C5 C6 121.337 1.50 -9ZQ C4 C5 C1 118.239 1.50 -9ZQ C6 C5 C1 120.424 1.50 -9ZQ N3 C6 C5 118.567 1.50 -9ZQ N3 C6 C7 121.811 1.50 -9ZQ C5 C6 C7 119.623 1.50 -9ZQ C6 C7 N4 121.811 1.50 -9ZQ C6 C7 C8 119.623 1.50 -9ZQ N4 C7 C8 118.567 1.50 -9ZQ C13 N4 C7 116.796 1.50 -9ZQ C15 N3 C6 116.796 1.50 -9ZQ C16 C15 N3 119.645 1.50 -9ZQ C16 C15 C13 118.961 1.50 -9ZQ N3 C15 C13 121.394 1.50 -9ZQ C15 C13 C14 118.952 1.50 -9ZQ C15 C13 N4 121.394 1.50 -9ZQ C14 C13 N4 119.654 1.50 -9ZQ C17 C16 C15 121.666 1.50 -9ZQ C17 C16 H23 119.374 1.50 -9ZQ C15 C16 H23 118.960 1.63 -9ZQ C44 C17 C16 120.023 1.50 -9ZQ C44 C17 C18 120.604 1.50 -9ZQ C16 C17 C18 119.373 1.50 -9ZQ C17 C18 C39 120.604 1.50 -9ZQ C17 C18 C14 119.373 1.50 -9ZQ C39 C18 C14 120.023 1.50 -9ZQ C18 C14 C13 121.666 1.50 -9ZQ C18 C14 H24 119.374 1.50 -9ZQ C13 C14 H24 118.960 1.63 -9ZQ C18 C39 H25 109.566 1.50 -9ZQ C18 C39 H26 109.566 1.50 -9ZQ C18 C39 H27 109.566 1.50 -9ZQ H25 C39 H26 109.334 1.91 -9ZQ H25 C39 H27 109.334 1.91 -9ZQ H26 C39 H27 109.334 1.91 -9ZQ C17 C44 H28 109.566 1.50 -9ZQ C17 C44 H29 109.566 1.50 -9ZQ C17 C44 H30 109.566 1.50 -9ZQ H28 C44 H29 109.334 1.91 -9ZQ H28 C44 H30 109.334 1.91 -9ZQ H29 C44 H30 109.334 1.91 -9ZQ N2 RU N12 90.003 2.689 -9ZQ N2 RU N8 180.0 3.121 -9ZQ N2 RU N5 90.003 2.689 -9ZQ N2 RU N1 90.003 2.689 -9ZQ N2 RU N9 90.003 2.689 -9ZQ N12 RU N8 90.003 2.689 -9ZQ N12 RU N5 90.003 2.689 -9ZQ N12 RU N1 180.0 3.121 -9ZQ N12 RU N9 90.003 2.689 -9ZQ N8 RU N5 90.003 2.689 -9ZQ N8 RU N1 90.003 2.689 -9ZQ N8 RU N9 90.003 2.689 -9ZQ N5 RU N1 90.003 2.689 -9ZQ N5 RU N9 180.0 3.121 -9ZQ N1 RU N9 90.003 2.689 +9ZQ RU N2 C2 121.4075 5.0 +9ZQ RU N2 C1 121.4075 5.0 +9ZQ RU N5 C20 121.2295 5.0 +9ZQ RU N5 C19 121.2295 5.0 +9ZQ RU N12 C38 121.2295 5.0 +9ZQ RU N12 C36 121.2295 5.0 +9ZQ RU N1 C10 121.4075 5.0 +9ZQ RU N1 C12 121.4075 5.0 +9ZQ RU N9 C29 121.2295 5.0 +9ZQ RU N9 C30 121.2295 5.0 +9ZQ RU N8 C26 121.2295 5.0 +9ZQ RU N8 C28 121.2295 5.0 +9ZQ C38 C37 C41 118.847 1.50 +9ZQ C38 C37 H1 120.469 1.50 +9ZQ C41 C37 H1 120.684 1.50 +9ZQ C37 C38 N12 124.025 1.50 +9ZQ C37 C38 H2 118.192 1.50 +9ZQ N12 C38 H2 117.783 1.50 +9ZQ C37 C41 C35 119.906 1.50 +9ZQ C37 C41 H3 120.215 1.50 +9ZQ C35 C41 H3 119.879 1.50 +9ZQ C41 C35 C36 117.382 1.50 +9ZQ C41 C35 C34 122.953 1.50 +9ZQ C36 C35 C34 119.665 1.50 +9ZQ C35 C36 N12 122.294 1.50 +9ZQ C35 C36 C29 119.168 1.50 +9ZQ N12 C36 C29 118.538 1.50 +9ZQ C36 C29 N9 118.538 1.50 +9ZQ C36 C29 C32 119.168 1.50 +9ZQ N9 C29 C32 122.294 1.50 +9ZQ C38 N12 C36 117.541 1.50 +9ZQ C35 C34 C33 121.167 1.50 +9ZQ C35 C34 H4 119.198 1.50 +9ZQ C33 C34 H4 119.635 1.50 +9ZQ C34 C33 C32 121.167 1.50 +9ZQ C34 C33 H5 119.635 1.50 +9ZQ C32 C33 H5 119.198 1.50 +9ZQ C29 C32 C33 119.660 1.50 +9ZQ C29 C32 C40 117.387 1.50 +9ZQ C33 C32 C40 122.953 1.50 +9ZQ C32 C40 C31 119.906 1.50 +9ZQ C32 C40 H6 119.879 1.50 +9ZQ C31 C40 H6 120.215 1.50 +9ZQ C30 C31 C40 118.847 1.50 +9ZQ C30 C31 H7 120.469 1.50 +9ZQ C40 C31 H7 120.684 1.50 +9ZQ N9 C30 C31 124.025 1.50 +9ZQ N9 C30 H8 117.783 1.50 +9ZQ C31 C30 H8 118.192 1.50 +9ZQ C29 N9 C30 117.541 1.50 +9ZQ C10 N1 C12 117.185 1.50 +9ZQ N1 C12 C11 124.071 1.50 +9ZQ N1 C12 H9 117.760 1.50 +9ZQ C11 C12 H9 118.169 1.50 +9ZQ C9 C11 C12 118.678 1.50 +9ZQ C9 C11 H10 120.851 1.50 +9ZQ C12 C11 H10 120.472 1.50 +9ZQ C8 C9 C11 119.240 1.50 +9ZQ C8 C9 H11 120.369 1.50 +9ZQ C11 C9 H11 120.391 1.50 +9ZQ C26 N8 C28 117.541 1.50 +9ZQ N8 C28 C27 124.025 1.50 +9ZQ N8 C28 H12 117.783 1.50 +9ZQ C27 C28 H12 118.192 1.50 +9ZQ C28 C27 C42 118.847 1.50 +9ZQ C28 C27 H13 120.469 1.50 +9ZQ C42 C27 H13 120.684 1.50 +9ZQ C25 C42 C27 119.906 1.50 +9ZQ C25 C42 H14 119.879 1.50 +9ZQ C27 C42 H14 120.215 1.50 +9ZQ C19 C26 N8 118.538 1.50 +9ZQ C19 C26 C25 119.168 1.50 +9ZQ N8 C26 C25 122.294 1.50 +9ZQ C26 C25 C24 119.660 1.50 +9ZQ C26 C25 C42 117.387 1.50 +9ZQ C24 C25 C42 122.953 1.50 +9ZQ C23 C24 C25 121.167 1.50 +9ZQ C23 C24 H15 119.635 1.50 +9ZQ C25 C24 H15 119.198 1.50 +9ZQ C22 C23 C24 121.167 1.50 +9ZQ C22 C23 H16 119.198 1.50 +9ZQ C24 C23 H16 119.635 1.50 +9ZQ C43 C22 C19 117.382 1.50 +9ZQ C43 C22 C23 122.953 1.50 +9ZQ C19 C22 C23 119.665 1.50 +9ZQ C21 C43 C22 119.906 1.50 +9ZQ C21 C43 H17 120.215 1.50 +9ZQ C22 C43 H17 119.879 1.50 +9ZQ C20 C21 C43 118.847 1.50 +9ZQ C20 C21 H18 120.469 1.50 +9ZQ C43 C21 H18 120.684 1.50 +9ZQ C21 C20 N5 124.025 1.50 +9ZQ C21 C20 H19 118.192 1.50 +9ZQ N5 C20 H19 117.783 1.50 +9ZQ N5 C19 C22 122.294 1.50 +9ZQ N5 C19 C26 118.538 1.50 +9ZQ C22 C19 C26 119.168 1.50 +9ZQ C20 N5 C19 117.541 1.50 +9ZQ C2 N2 C1 117.185 1.50 +9ZQ C5 C1 N2 122.586 1.50 +9ZQ C5 C1 C10 119.954 1.50 +9ZQ N2 C1 C10 117.460 1.50 +9ZQ C1 C10 C8 119.954 1.50 +9ZQ C1 C10 N1 117.460 1.50 +9ZQ C8 C10 N1 122.586 1.50 +9ZQ C7 C8 C10 120.424 1.50 +9ZQ C7 C8 C9 121.337 1.50 +9ZQ C10 C8 C9 118.239 1.50 +9ZQ C3 C2 N2 124.071 1.50 +9ZQ C3 C2 H20 118.169 1.50 +9ZQ N2 C2 H20 117.760 1.50 +9ZQ C4 C3 C2 118.678 1.50 +9ZQ C4 C3 H21 120.851 1.50 +9ZQ C2 C3 H21 120.472 1.50 +9ZQ C3 C4 C5 119.240 1.50 +9ZQ C3 C4 H22 120.391 1.50 +9ZQ C5 C4 H22 120.369 1.50 +9ZQ C4 C5 C6 121.337 1.50 +9ZQ C4 C5 C1 118.239 1.50 +9ZQ C6 C5 C1 120.424 1.50 +9ZQ N3 C6 C5 118.567 1.50 +9ZQ N3 C6 C7 121.811 1.50 +9ZQ C5 C6 C7 119.623 1.50 +9ZQ C6 C7 N4 121.811 1.50 +9ZQ C6 C7 C8 119.623 1.50 +9ZQ N4 C7 C8 118.567 1.50 +9ZQ C13 N4 C7 116.796 1.50 +9ZQ C15 N3 C6 116.796 1.50 +9ZQ C16 C15 N3 119.645 1.50 +9ZQ C16 C15 C13 118.961 1.50 +9ZQ N3 C15 C13 121.394 1.50 +9ZQ C15 C13 C14 118.952 1.50 +9ZQ C15 C13 N4 121.394 1.50 +9ZQ C14 C13 N4 119.654 1.50 +9ZQ C17 C16 C15 121.666 1.50 +9ZQ C17 C16 H23 119.374 1.50 +9ZQ C15 C16 H23 118.960 1.63 +9ZQ C44 C17 C16 120.023 1.50 +9ZQ C44 C17 C18 120.604 1.50 +9ZQ C16 C17 C18 119.373 1.50 +9ZQ C17 C18 C39 120.604 1.50 +9ZQ C17 C18 C14 119.373 1.50 +9ZQ C39 C18 C14 120.023 1.50 +9ZQ C18 C14 C13 121.666 1.50 +9ZQ C18 C14 H24 119.374 1.50 +9ZQ C13 C14 H24 118.960 1.63 +9ZQ C18 C39 H25 109.566 1.50 +9ZQ C18 C39 H26 109.566 1.50 +9ZQ C18 C39 H27 109.566 1.50 +9ZQ H25 C39 H26 109.334 1.91 +9ZQ H25 C39 H27 109.334 1.91 +9ZQ H26 C39 H27 109.334 1.91 +9ZQ C17 C44 H28 109.566 1.50 +9ZQ C17 C44 H29 109.566 1.50 +9ZQ C17 C44 H30 109.566 1.50 +9ZQ H28 C44 H29 109.334 1.91 +9ZQ H28 C44 H30 109.334 1.91 +9ZQ H29 C44 H30 109.334 1.91 +9ZQ N2 RU N12 90.0 2.69 +9ZQ N2 RU N8 180.0 3.12 +9ZQ N2 RU N5 90.0 2.69 +9ZQ N2 RU N1 90.0 2.69 +9ZQ N2 RU N9 90.0 2.69 +9ZQ N12 RU N8 90.0 2.69 +9ZQ N12 RU N5 90.0 2.69 +9ZQ N12 RU N1 180.0 3.12 +9ZQ N12 RU N9 90.0 2.69 +9ZQ N8 RU N5 90.0 2.69 +9ZQ N8 RU N1 90.0 2.69 +9ZQ N8 RU N9 90.0 2.69 +9ZQ N5 RU N1 90.0 2.69 +9ZQ N5 RU N9 180.0 3.12 +9ZQ N1 RU N9 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -478,114 +489,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -9ZQ const_171 C41 C37 C38 N12 0.000 0.0 1 -9ZQ const_174 H1 C37 C38 H2 0.000 0.0 1 -9ZQ const_189 C38 C37 C41 C35 0.000 0.0 1 -9ZQ const_192 H1 C37 C41 H3 0.000 0.0 1 -9ZQ const_143 C30 C31 C40 C32 0.000 0.0 1 -9ZQ const_146 H7 C31 C40 H6 0.000 0.0 1 -9ZQ const_139 N9 C30 C31 C40 0.000 0.0 1 -9ZQ const_142 H8 C30 C31 H7 0.000 0.0 1 -9ZQ const_137 C31 C30 N9 C29 0.000 0.0 1 -9ZQ const_197 C11 C12 N1 C10 0.000 0.0 1 -9ZQ const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 -9ZQ const_15 C9 C11 C12 N1 0.000 0.0 1 -9ZQ const_18 H10 C11 C12 H9 0.000 0.0 1 -9ZQ const_11 C12 C11 C9 C8 0.000 0.0 1 -9ZQ const_14 H10 C11 C9 H11 0.000 0.0 1 -9ZQ const_sp2_sp2_7 C10 C8 C9 C11 0.000 0.0 1 -9ZQ const_10 C7 C8 C9 H11 0.000 0.0 1 -9ZQ const_199 C27 C28 N8 C26 0.000 0.0 1 -9ZQ const_117 C25 C26 N8 C28 0.000 0.0 1 -9ZQ const_131 C42 C27 C28 N8 0.000 0.0 1 -9ZQ const_134 H13 C27 C28 H12 0.000 0.0 1 -9ZQ const_175 C37 C38 N12 C36 0.000 0.0 1 -9ZQ const_127 C28 C27 C42 C25 0.000 0.0 1 -9ZQ const_130 H13 C27 C42 H14 0.000 0.0 1 -9ZQ const_123 C26 C25 C42 C27 0.000 0.0 1 -9ZQ const_126 C24 C25 C42 H14 0.000 0.0 1 -9ZQ const_119 C24 C25 C26 C19 0.000 0.0 1 -9ZQ const_122 C42 C25 C26 N8 0.000 0.0 1 -9ZQ const_83 C22 C19 C26 C25 0.000 0.0 1 -9ZQ const_86 N5 C19 C26 N8 0.000 0.0 1 -9ZQ const_99 C23 C24 C25 C26 0.000 0.0 1 -9ZQ const_102 H15 C24 C25 C42 0.000 0.0 1 -9ZQ const_95 C22 C23 C24 C25 0.000 0.0 1 -9ZQ const_98 H16 C23 C24 H15 0.000 0.0 1 -9ZQ const_91 C19 C22 C23 C24 0.000 0.0 1 -9ZQ const_94 C43 C22 C23 H16 0.000 0.0 1 -9ZQ const_67 C19 C22 C43 C21 0.000 0.0 1 -9ZQ const_70 C23 C22 C43 H17 0.000 0.0 1 -9ZQ const_87 N5 C19 C22 C43 0.000 0.0 1 -9ZQ const_90 C26 C19 C22 C23 0.000 0.0 1 -9ZQ const_71 C20 C21 C43 C22 0.000 0.0 1 -9ZQ const_74 H18 C21 C43 H17 0.000 0.0 1 -9ZQ const_75 N5 C20 C21 C43 0.000 0.0 1 -9ZQ const_78 H19 C20 C21 H18 0.000 0.0 1 -9ZQ const_79 C21 C20 N5 C19 0.000 0.0 1 -9ZQ const_179 C36 C35 C41 C37 0.000 0.0 1 -9ZQ const_182 C34 C35 C41 H3 0.000 0.0 1 -9ZQ const_81 C22 C19 N5 C20 0.000 0.0 1 -9ZQ const_183 C5 C1 N2 C2 0.000 0.0 1 -9ZQ const_103 C3 C2 N2 C1 0.000 0.0 1 -9ZQ const_185 C5 C1 C10 C8 0.000 0.0 1 -9ZQ const_188 N2 C1 C10 N1 0.000 0.0 1 -9ZQ const_19 N2 C1 C5 C4 0.000 0.0 1 -9ZQ const_22 C10 C1 C5 C6 0.000 0.0 1 -9ZQ const_sp2_sp2_3 C1 C10 C8 C7 0.000 0.0 1 -9ZQ const_sp2_sp2_6 N1 C10 C8 C9 0.000 0.0 1 -9ZQ const_31 C6 C7 C8 C10 0.000 0.0 1 -9ZQ const_34 N4 C7 C8 C9 0.000 0.0 1 -9ZQ const_105 N2 C2 C3 C4 0.000 0.0 1 -9ZQ const_108 H20 C2 C3 H21 0.000 0.0 1 -9ZQ const_109 C2 C3 C4 C5 0.000 0.0 1 -9ZQ const_112 H21 C3 C4 H22 0.000 0.0 1 -9ZQ const_113 C3 C4 C5 C1 0.000 0.0 1 -9ZQ const_116 H22 C4 C5 C6 0.000 0.0 1 -9ZQ const_23 C1 C5 C6 C7 0.000 0.0 1 -9ZQ const_26 C4 C5 C6 N3 0.000 0.0 1 -9ZQ const_151 C41 C35 C36 N12 0.000 0.0 1 -9ZQ const_154 C34 C35 C36 C29 0.000 0.0 1 -9ZQ const_193 C33 C34 C35 C36 0.000 0.0 1 -9ZQ const_196 H4 C34 C35 C41 0.000 0.0 1 -9ZQ const_27 N3 C6 C7 N4 0.000 0.0 1 -9ZQ const_30 C5 C6 C7 C8 0.000 0.0 1 -9ZQ const_55 C7 C6 N3 C15 0.000 0.0 1 -9ZQ const_65 C6 C7 N4 C13 0.000 0.0 1 -9ZQ const_63 C15 C13 N4 C7 0.000 0.0 1 -9ZQ const_57 C13 C15 N3 C6 0.000 0.0 1 -9ZQ const_59 C14 C13 C15 C16 0.000 0.0 1 -9ZQ const_62 N4 C13 C15 N3 0.000 0.0 1 -9ZQ const_35 C13 C15 C16 C17 0.000 0.0 1 -9ZQ const_38 N3 C15 C16 H23 0.000 0.0 1 -9ZQ const_51 C15 C13 C14 C18 0.000 0.0 1 -9ZQ const_54 N4 C13 C14 H24 0.000 0.0 1 -9ZQ const_39 C15 C16 C17 C18 0.000 0.0 1 -9ZQ const_42 H23 C16 C17 C44 0.000 0.0 1 -9ZQ const_43 C16 C17 C18 C14 0.000 0.0 1 -9ZQ const_46 C44 C17 C18 C39 0.000 0.0 1 -9ZQ sp2_sp3_1 C16 C17 C44 H28 150.000 20.0 6 -9ZQ const_47 C13 C14 C18 C17 0.000 0.0 1 -9ZQ const_50 H24 C14 C18 C39 0.000 0.0 1 -9ZQ sp2_sp3_7 C17 C18 C39 H25 150.000 20.0 6 -9ZQ const_155 C32 C29 C36 C35 0.000 0.0 1 -9ZQ const_158 N9 C29 C36 N12 0.000 0.0 1 -9ZQ const_177 C35 C36 N12 C38 0.000 0.0 1 -9ZQ const_135 C32 C29 N9 C30 0.000 0.0 1 -9ZQ const_159 C36 C29 C32 C33 0.000 0.0 1 -9ZQ const_162 N9 C29 C32 C40 0.000 0.0 1 -9ZQ const_167 C32 C33 C34 C35 0.000 0.0 1 -9ZQ const_170 H5 C33 C34 H4 0.000 0.0 1 -9ZQ const_163 C29 C32 C33 C34 0.000 0.0 1 -9ZQ const_166 C40 C32 C33 H5 0.000 0.0 1 -9ZQ const_147 C29 C32 C40 C31 0.000 0.0 1 -9ZQ const_150 C33 C32 C40 H6 0.000 0.0 1 +9ZQ const_0 C41 C37 C38 N12 0.000 0.0 1 +9ZQ const_1 C38 C37 C41 C35 0.000 0.0 1 +9ZQ const_2 C30 C31 C40 C32 0.000 0.0 1 +9ZQ const_3 N9 C30 C31 C40 0.000 0.0 1 +9ZQ const_4 C31 C30 N9 C29 0.000 0.0 1 +9ZQ const_5 C11 C12 N1 C10 0.000 0.0 1 +9ZQ const_6 C1 C10 N1 C12 180.000 0.0 1 +9ZQ const_7 C9 C11 C12 N1 0.000 0.0 1 +9ZQ const_8 C12 C11 C9 C8 0.000 0.0 1 +9ZQ const_9 C7 C8 C9 C11 180.000 0.0 1 +9ZQ const_10 C27 C28 N8 C26 0.000 0.0 1 +9ZQ const_11 C19 C26 N8 C28 180.000 0.0 1 +9ZQ const_12 C42 C27 C28 N8 0.000 0.0 1 +9ZQ const_13 C37 C38 N12 C36 0.000 0.0 1 +9ZQ const_14 C28 C27 C42 C25 0.000 0.0 1 +9ZQ const_15 C26 C25 C42 C27 0.000 0.0 1 +9ZQ const_16 C24 C25 C26 C19 0.000 0.0 1 +9ZQ const_17 N5 C19 C26 N8 0.000 0.0 1 +9ZQ const_18 C23 C24 C25 C26 0.000 0.0 1 +9ZQ const_19 C22 C23 C24 C25 0.000 0.0 1 +9ZQ const_20 C43 C22 C23 C24 180.000 0.0 1 +9ZQ const_21 C19 C22 C43 C21 0.000 0.0 1 +9ZQ const_22 N5 C19 C22 C43 0.000 0.0 1 +9ZQ const_23 C20 C21 C43 C22 0.000 0.0 1 +9ZQ const_24 N5 C20 C21 C43 0.000 0.0 1 +9ZQ const_25 C21 C20 N5 C19 0.000 0.0 1 +9ZQ const_26 C36 C35 C41 C37 0.000 0.0 1 +9ZQ const_27 C22 C19 N5 C20 0.000 0.0 1 +9ZQ const_28 C5 C1 N2 C2 0.000 0.0 1 +9ZQ const_29 C3 C2 N2 C1 0.000 0.0 1 +9ZQ const_30 C5 C1 C10 C8 0.000 0.0 1 +9ZQ const_31 N2 C1 C5 C4 0.000 0.0 1 +9ZQ const_32 C1 C10 C8 C7 0.000 0.0 1 +9ZQ const_33 C6 C7 C8 C10 0.000 0.0 1 +9ZQ const_34 N2 C2 C3 C4 0.000 0.0 1 +9ZQ const_35 C2 C3 C4 C5 0.000 0.0 1 +9ZQ const_36 C3 C4 C5 C6 180.000 0.0 1 +9ZQ const_37 C4 C5 C6 N3 0.000 0.0 1 +9ZQ const_38 C41 C35 C36 N12 0.000 0.0 1 +9ZQ const_39 C33 C34 C35 C41 180.000 0.0 1 +9ZQ const_40 N3 C6 C7 N4 0.000 0.0 1 +9ZQ const_41 C5 C6 N3 C15 180.000 0.0 1 +9ZQ const_42 C6 C7 N4 C13 0.000 0.0 1 +9ZQ const_43 C15 C13 N4 C7 0.000 0.0 1 +9ZQ const_44 C16 C15 N3 C6 180.000 0.0 1 +9ZQ const_45 C14 C13 C15 C16 0.000 0.0 1 +9ZQ const_46 N3 C15 C16 C17 180.000 0.0 1 +9ZQ const_47 C15 C13 C14 C18 0.000 0.0 1 +9ZQ const_48 C15 C16 C17 C44 180.000 0.0 1 +9ZQ const_49 C44 C17 C18 C39 0.000 0.0 1 +9ZQ sp2_sp3_1 C16 C17 C44 H28 150.000 20.0 6 +9ZQ const_50 C13 C14 C18 C39 180.000 0.0 1 +9ZQ sp2_sp3_2 C17 C18 C39 H25 150.000 20.0 6 +9ZQ const_51 N9 C29 C36 C35 180.000 0.0 1 +9ZQ const_52 C35 C36 N12 C38 0.000 0.0 1 +9ZQ const_53 C36 C29 N9 C30 180.000 0.0 1 +9ZQ const_54 C36 C29 C32 C33 0.000 0.0 1 +9ZQ const_55 C32 C33 C34 C35 0.000 0.0 1 +9ZQ const_56 C29 C32 C33 C34 0.000 0.0 1 +9ZQ const_57 C29 C32 C40 C31 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +9ZQ plan-12 RU 0.060 +9ZQ plan-12 N2 0.060 +9ZQ plan-12 C2 0.060 +9ZQ plan-12 C1 0.060 +9ZQ plan-13 RU 0.060 +9ZQ plan-13 N5 0.060 +9ZQ plan-13 C20 0.060 +9ZQ plan-13 C19 0.060 +9ZQ plan-14 RU 0.060 +9ZQ plan-14 N12 0.060 +9ZQ plan-14 C38 0.060 +9ZQ plan-14 C36 0.060 +9ZQ plan-15 RU 0.060 +9ZQ plan-15 N1 0.060 +9ZQ plan-15 C10 0.060 +9ZQ plan-15 C12 0.060 +9ZQ plan-16 RU 0.060 +9ZQ plan-16 N9 0.060 +9ZQ plan-16 C29 0.060 +9ZQ plan-16 C30 0.060 +9ZQ plan-17 RU 0.060 +9ZQ plan-17 N8 0.060 +9ZQ plan-17 C26 0.060 +9ZQ plan-17 C28 0.060 9ZQ plan-1 C29 0.020 9ZQ plan-1 C34 0.020 9ZQ plan-1 C35 0.020 @@ -788,14 +781,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -9ZQ acedrg 290 "dictionary generator" -9ZQ acedrg_database 12 "data source" -9ZQ rdkit 2019.09.1 "Chemoinformatics tool" -9ZQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -9ZQ servalcat 0.4.62 'optimization tool' +9ZQ acedrg 311 'dictionary generator' +9ZQ 'acedrg_database' 12 'data source' +9ZQ rdkit 2019.09.1 'Chemoinformatics tool' +9ZQ servalcat 0.4.93 'optimization tool' +9ZQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A1ADT.cif b/a/A1ADT.cif new file mode 100644 index 0000000000..1558e63754 --- /dev/null +++ b/a/A1ADT.cif @@ -0,0 +1,636 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1ADT A1ADT . NON-POLYMER 74 43 . + +data_comp_A1ADT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1ADT FE FE FE FE 2.00 3.596 50.867 38.489 +A1ADT NB NB N NRD5 1 2.998 48.888 38.815 +A1ADT ND ND N NRD5 1 4.300 52.821 38.205 +A1ADT C1A C1A C CR5 0 3.308 52.514 41.117 +A1ADT C1B C1B C CR5 0 2.643 48.329 39.998 +A1ADT C1C C1C C CR5 0 3.835 49.235 35.847 +A1ADT C1D C1D C CR5 0 4.958 53.296 37.106 +A1ADT C2A C2A C CR5 0 3.016 52.388 42.460 +A1ADT C2B C2B C CR5 0 2.303 46.990 39.800 +A1ADT C2C C2C C CR5 0 4.222 49.328 34.511 +A1ADT C2D C2D C CT 0 5.507 54.713 37.356 +A1ADT C3A C3A C CR5 0 2.713 51.074 42.688 +A1ADT C3B C3B C CR5 0 2.445 46.711 38.412 +A1ADT C3C C3C C CR5 0 4.822 50.605 34.321 +A1ADT C3D C3D C CT 0 4.456 55.193 38.433 +A1ADT C4A C4A C CR5 0 2.833 50.410 41.487 +A1ADT C4B C4B C CR5 0 2.920 47.894 37.847 +A1ADT C4C C4C C CR5 0 4.705 51.243 35.555 +A1ADT C4D C4D C CR5 0 4.143 53.850 39.085 +A1ADT CAA CAA C CH2 0 3.021 53.502 43.477 +A1ADT CAB CAB C C1 0 2.263 45.438 37.655 +A1ADT CAC CAC C C1 0 5.394 51.245 33.101 +A1ADT CAD CAD C CH2 0 3.211 55.937 37.980 +A1ADT CBA CBA C CH2 0 1.681 54.216 43.636 +A1ADT CBB CBB C C2 0 1.630 44.310 37.897 +A1ADT CBC CBC C C2 0 5.375 50.961 31.816 +A1ADT CBD CBD C CH2 0 3.534 57.403 38.217 +A1ADT CGA CGA C C 0 1.649 55.262 44.747 +A1ADT CGD CGD C CR5 0 4.579 57.369 39.288 +A1ADT CHA CHA C C1 0 3.698 53.701 40.397 +A1ADT CHB CHB C C1 0 2.611 49.047 41.211 +A1ADT CHC CHC C C1 0 3.208 48.145 36.479 +A1ADT CHD CHD C C1 0 5.146 52.575 35.929 +A1ADT CMA CMA C CH3 0 2.316 50.492 44.020 +A1ADT CMB CMB C CH3 0 1.847 46.020 40.856 +A1ADT CMC CMC C CH3 0 4.100 48.247 33.472 +A1ADT CMD CMD C CH3 0 6.958 54.621 37.823 +A1ADT NA NA N NRD5 -1 3.204 51.297 40.528 +A1ADT NC NC N NRD5 -1 4.110 50.396 36.483 +A1ADT O1A O1A O OC -1 1.186 54.924 45.856 +A1ADT O1D O1D O O 0 5.073 56.109 39.410 +A1ADT O2A O2A O O 0 2.086 56.403 44.490 +A1ADT O2D O2D O O 0 4.978 58.262 39.987 +A1ADT OND OND O OH1 0 5.491 55.554 36.194 +A1ADT H1 H1 H H 0 3.699 54.167 43.224 +A1ADT H2 H2 H H 0 3.297 53.152 44.352 +A1ADT H3 H3 H H 0 2.717 45.399 36.827 +A1ADT H4 H4 H H 0 5.907 52.020 33.262 +A1ADT H5 H5 H H 0 3.026 55.770 37.036 +A1ADT H31 H31 H H 0 2.434 55.667 38.506 +A1ADT H6 H6 H H 0 0.984 53.544 43.818 +A1ADT H7 H7 H H 0 1.453 54.656 42.785 +A1ADT H8 H8 H H 0 1.684 43.601 37.278 +A1ADT H9 H9 H H 0 1.099 44.218 38.670 +A1ADT H10 H10 H H 0 5.852 51.505 31.211 +A1ADT H11 H11 H H 0 4.866 50.238 31.493 +A1ADT H12 H12 H H 0 2.740 57.894 38.519 +A1ADT H32 H32 H H 0 3.881 57.824 37.403 +A1ADT H13 H13 H H 0 3.621 54.507 40.881 +A1ADT H14 H14 H H 0 2.418 48.522 41.972 +A1ADT H15 H15 H H 0 2.875 47.486 35.888 +A1ADT H16 H16 H H 0 5.655 53.010 35.266 +A1ADT H17 H17 H H 0 2.895 50.837 44.718 +A1ADT H18 H18 H H 0 2.395 49.526 44.004 +A1ADT H19 H19 H H 0 1.397 50.734 44.219 +A1ADT H20 H20 H H 0 2.247 46.245 41.711 +A1ADT H21 H21 H H 0 2.118 45.121 40.616 +A1ADT H22 H22 H H 0 0.880 46.055 40.934 +A1ADT H23 H23 H H 0 4.110 47.374 33.895 +A1ADT H24 H24 H H 0 4.847 48.301 32.854 +A1ADT H25 H25 H H 0 3.269 48.358 32.982 +A1ADT H26 H26 H H 0 7.007 54.079 38.632 +A1ADT H27 H27 H H 0 7.297 55.515 38.008 +A1ADT H28 H28 H H 0 7.497 54.208 37.123 +A1ADT H30 H30 H H 0 5.979 55.288 35.570 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1ADT NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +A1ADT ND N[5](C[5]C[5,5]C)(C[5]C[5]C){2|C<4>,2|O<2>} +A1ADT C1A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +A1ADT C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +A1ADT C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +A1ADT C1D C[5](C[5]C[5,5]CO)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|O<2>} +A1ADT C2A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +A1ADT C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1ADT C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1ADT C2D C[5](C[5,5]C[5]2O[5])(C[5]N[5]C)(CH3)(OH){1|C<4>,2|C<3>,2|H<1>} +A1ADT C3A C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1ADT C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +A1ADT C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +A1ADT C3D C[5,5](C[5]C[5]CO)(C[5]C[5]HH)(C[5]N[5]C)(O[5]C[5]){1|C<3>,1|O<1>,2|H<1>} +A1ADT C4A C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +A1ADT C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +A1ADT C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +A1ADT C4D C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CC[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>} +A1ADT CAA C(C[5a]C[5a]2)(CCHH)(H)2 +A1ADT CAB C(C[5a]C[5a]2)(CHH)(H) +A1ADT CAC C(C[5a]C[5a]2)(CHH)(H) +A1ADT CAD C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(H)2{1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>} +A1ADT CBA C(CC[5a]HH)(COO)(H)2 +A1ADT CBB C(CC[5a]H)(H)2 +A1ADT CBC C(CC[5a]H)(H)2 +A1ADT CBD C[5](C[5]C[5,5]HH)(C[5]O[5]O)(H)2{1|C<3>,1|C<4>} +A1ADT CGA C(CCHH)(O)2 +A1ADT CGD C[5](C[5]C[5]HH)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>} +A1ADT CHA C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(H) +A1ADT CHB C(C[5a]C[5a]N[5a])2(H) +A1ADT CHC C(C[5a]C[5a]N[5a])2(H) +A1ADT CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1ADT CMA C(C[5a]C[5a]2)(H)3 +A1ADT CMB C(C[5a]C[5a]2)(H)3 +A1ADT CMC C(C[5a]C[5a]2)(H)3 +A1ADT CMD C(C[5]C[5,5]C[5]O)(H)3 +A1ADT NA N[5a](C[5a]C[5a]C)2{2|C<4>} +A1ADT NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +A1ADT O1A O(CCO) +A1ADT O1D O[5](C[5,5]C[5]3)(C[5]C[5]O){1|C<4>,1|N<2>,1|O<2>,2|C<3>,4|H<1>} +A1ADT O2A O(CCO) +A1ADT O2D O(C[5]C[5]O[5]) +A1ADT OND O(C[5]C[5,5]C[5]C)(H) +A1ADT H1 H(CC[5a]CH) +A1ADT H2 H(CC[5a]CH) +A1ADT H3 H(CC[5a]C) +A1ADT H4 H(CC[5a]C) +A1ADT H5 H(C[5]C[5,5]C[5]H) +A1ADT H31 H(C[5]C[5,5]C[5]H) +A1ADT H6 H(CCCH) +A1ADT H7 H(CCCH) +A1ADT H8 H(CCH) +A1ADT H9 H(CCH) +A1ADT H10 H(CCH) +A1ADT H11 H(CCH) +A1ADT H12 H(C[5]C[5]2H) +A1ADT H32 H(C[5]C[5]2H) +A1ADT H13 H(CC[5a]C[5]) +A1ADT H14 H(CC[5a]2) +A1ADT H15 H(CC[5a]2) +A1ADT H16 H(CC[5a]C[5]) +A1ADT H17 H(CC[5a]HH) +A1ADT H18 H(CC[5a]HH) +A1ADT H19 H(CC[5a]HH) +A1ADT H20 H(CC[5a]HH) +A1ADT H21 H(CC[5a]HH) +A1ADT H22 H(CC[5a]HH) +A1ADT H23 H(CC[5a]HH) +A1ADT H24 H(CC[5a]HH) +A1ADT H25 H(CC[5a]HH) +A1ADT H26 H(CC[5]HH) +A1ADT H27 H(CC[5]HH) +A1ADT H28 H(CC[5]HH) +A1ADT H30 H(OC[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1ADT NC FE SINGLE n 2.04 0.09 2.04 0.09 +A1ADT ND FE SINGLE n 2.04 0.09 2.04 0.09 +A1ADT FE NB SINGLE n 2.04 0.09 2.04 0.09 +A1ADT FE NA SINGLE n 2.04 0.09 2.04 0.09 +A1ADT CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 +A1ADT C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 +A1ADT C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 +A1ADT C2C C3C DOUBLE y 1.401 0.0200 1.401 0.0200 +A1ADT C3C C4C SINGLE y 1.388 0.0111 1.388 0.0111 +A1ADT C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 +A1ADT C4C CHD DOUBLE n 1.440 0.0200 1.440 0.0200 +A1ADT C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 +A1ADT C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +A1ADT C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +A1ADT C1D CHD SINGLE n 1.385 0.0200 1.385 0.0200 +A1ADT C2D OND SINGLE n 1.422 0.0158 1.422 0.0158 +A1ADT C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +A1ADT C1D C2D SINGLE n 1.522 0.0199 1.522 0.0199 +A1ADT ND C1D DOUBLE n 1.357 0.0200 1.357 0.0200 +A1ADT C2D CMD SINGLE n 1.520 0.0103 1.520 0.0103 +A1ADT C2D C3D SINGLE n 1.554 0.0200 1.554 0.0200 +A1ADT CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +A1ADT C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +A1ADT C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 +A1ADT NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 +A1ADT CAD CBD SINGLE n 1.520 0.0111 1.520 0.0111 +A1ADT C3D CAD SINGLE n 1.514 0.0100 1.514 0.0100 +A1ADT ND C4D SINGLE n 1.357 0.0200 1.357 0.0200 +A1ADT CBD CGD SINGLE n 1.498 0.0109 1.498 0.0109 +A1ADT C3D C4D SINGLE n 1.520 0.0111 1.520 0.0111 +A1ADT C3D O1D SINGLE n 1.462 0.0200 1.462 0.0200 +A1ADT C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 +A1ADT NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +A1ADT C4D CHA DOUBLE n 1.385 0.0200 1.385 0.0200 +A1ADT CGD O1D SINGLE n 1.358 0.0100 1.358 0.0100 +A1ADT CGD O2D DOUBLE n 1.203 0.0100 1.203 0.0100 +A1ADT C1B C2B SINGLE y 1.379 0.0175 1.379 0.0175 +A1ADT C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +A1ADT C1B CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +A1ADT C1A CHA SINGLE n 1.435 0.0190 1.435 0.0190 +A1ADT C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 +A1ADT C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 +A1ADT C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 +A1ADT C4A CHB SINGLE n 1.393 0.0200 1.393 0.0200 +A1ADT C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 +A1ADT C2A C3A SINGLE y 1.361 0.0149 1.361 0.0149 +A1ADT C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 +A1ADT C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 +A1ADT CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 +A1ADT CBA CGA SINGLE n 1.526 0.0100 1.526 0.0100 +A1ADT CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 +A1ADT CGA O1A SINGLE n 1.249 0.0161 1.249 0.0161 +A1ADT CAA H1 SINGLE n 1.092 0.0100 0.983 0.0149 +A1ADT CAA H2 SINGLE n 1.092 0.0100 0.983 0.0149 +A1ADT CAB H3 SINGLE n 1.085 0.0150 0.945 0.0100 +A1ADT CAC H4 SINGLE n 1.085 0.0150 0.945 0.0100 +A1ADT CAD H5 SINGLE n 1.092 0.0100 0.976 0.0107 +A1ADT CAD H31 SINGLE n 1.092 0.0100 0.976 0.0107 +A1ADT CBA H6 SINGLE n 1.092 0.0100 0.985 0.0125 +A1ADT CBA H7 SINGLE n 1.092 0.0100 0.985 0.0125 +A1ADT CBB H8 SINGLE n 1.085 0.0150 0.943 0.0100 +A1ADT CBB H9 SINGLE n 1.085 0.0150 0.943 0.0100 +A1ADT CBC H10 SINGLE n 1.085 0.0150 0.943 0.0100 +A1ADT CBC H11 SINGLE n 1.085 0.0150 0.943 0.0100 +A1ADT CBD H12 SINGLE n 1.092 0.0100 0.981 0.0103 +A1ADT CBD H32 SINGLE n 1.092 0.0100 0.981 0.0103 +A1ADT CHA H13 SINGLE n 1.085 0.0150 0.944 0.0100 +A1ADT CHB H14 SINGLE n 1.085 0.0150 0.948 0.0107 +A1ADT CHC H15 SINGLE n 1.085 0.0150 0.948 0.0107 +A1ADT CHD H16 SINGLE n 1.085 0.0150 0.944 0.0100 +A1ADT CMA H17 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMA H18 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMA H19 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMB H20 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMB H21 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMC H23 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMC H24 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMC H25 SINGLE n 1.092 0.0100 0.971 0.0135 +A1ADT CMD H26 SINGLE n 1.092 0.0100 0.975 0.0120 +A1ADT CMD H27 SINGLE n 1.092 0.0100 0.975 0.0120 +A1ADT CMD H28 SINGLE n 1.092 0.0100 0.975 0.0120 +A1ADT OND H30 SINGLE n 0.972 0.0180 0.833 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1ADT FE NC C4C 127.1020 5.0 +A1ADT FE NC C1C 127.1020 5.0 +A1ADT FE ND C1D 125.6290 5.0 +A1ADT FE ND C4D 125.6290 5.0 +A1ADT FE NB C4B 127.1020 5.0 +A1ADT FE NB C1B 127.1020 5.0 +A1ADT FE NA C1A 127.3755 5.0 +A1ADT FE NA C4A 127.3755 5.0 +A1ADT C4B NB C1B 105.796 3.00 +A1ADT C1D ND C4D 108.742 1.50 +A1ADT CHA C1A NA 122.751 3.00 +A1ADT CHA C1A C2A 128.506 3.00 +A1ADT NA C1A C2A 108.743 1.50 +A1ADT NB C1B C2B 109.291 1.50 +A1ADT NB C1B CHB 122.477 3.00 +A1ADT C2B C1B CHB 128.232 3.00 +A1ADT C2C C1C CHC 128.232 3.00 +A1ADT C2C C1C NC 109.291 1.50 +A1ADT CHC C1C NC 122.477 3.00 +A1ADT CHD C1D C2D 124.431 3.00 +A1ADT CHD C1D ND 123.366 2.02 +A1ADT C2D C1D ND 112.202 2.95 +A1ADT C1A C2A C3A 108.632 3.00 +A1ADT C1A C2A CAA 125.377 3.00 +A1ADT C3A C2A CAA 125.990 1.50 +A1ADT C3B C2B C1B 108.186 3.00 +A1ADT C3B C2B CMB 125.036 3.00 +A1ADT C1B C2B CMB 126.778 1.50 +A1ADT CMC C2C C3C 125.036 3.00 +A1ADT CMC C2C C1C 126.778 1.50 +A1ADT C3C C2C C1C 108.186 3.00 +A1ADT OND C2D C1D 110.251 3.00 +A1ADT OND C2D CMD 109.876 3.00 +A1ADT OND C2D C3D 110.823 3.00 +A1ADT C1D C2D CMD 111.549 3.00 +A1ADT C1D C2D C3D 103.456 3.00 +A1ADT CMD C2D C3D 114.165 3.00 +A1ADT C4A C3A C2A 108.632 3.00 +A1ADT C4A C3A CMA 126.624 1.50 +A1ADT C2A C3A CMA 124.744 3.00 +A1ADT CAB C3B C4B 126.798 3.00 +A1ADT CAB C3B C2B 125.770 3.00 +A1ADT C4B C3B C2B 107.432 3.00 +A1ADT CAC C3C C2C 125.770 3.00 +A1ADT CAC C3C C4C 126.798 3.00 +A1ADT C2C C3C C4C 107.432 3.00 +A1ADT C2D C3D CAD 116.206 3.00 +A1ADT C2D C3D C4D 102.606 3.00 +A1ADT C2D C3D O1D 110.119 3.00 +A1ADT CAD C3D C4D 116.876 2.68 +A1ADT CAD C3D O1D 104.678 1.73 +A1ADT C4D C3D O1D 108.610 3.00 +A1ADT NA C4A CHB 122.751 3.00 +A1ADT NA C4A C3A 108.743 1.50 +A1ADT CHB C4A C3A 128.506 3.00 +A1ADT CHC C4B C3B 128.949 3.00 +A1ADT CHC C4B NB 121.757 3.00 +A1ADT C3B C4B NB 109.294 2.29 +A1ADT C3C C4C CHD 128.949 3.00 +A1ADT C3C C4C NC 109.294 2.29 +A1ADT CHD C4C NC 121.757 3.00 +A1ADT ND C4D C3D 113.219 3.00 +A1ADT ND C4D CHA 122.383 3.00 +A1ADT C3D C4D CHA 124.398 3.00 +A1ADT C2A CAA CBA 113.932 3.00 +A1ADT C2A CAA H1 109.001 1.50 +A1ADT C2A CAA H2 109.001 1.50 +A1ADT CBA CAA H1 108.631 1.50 +A1ADT CBA CAA H2 108.631 1.50 +A1ADT H1 CAA H2 107.419 2.31 +A1ADT CBB CAB C3B 127.109 3.00 +A1ADT CBB CAB H3 116.872 2.59 +A1ADT C3B CAB H3 116.019 1.61 +A1ADT CBC CAC C3C 127.109 3.00 +A1ADT CBC CAC H4 116.872 2.59 +A1ADT C3C CAC H4 116.019 1.61 +A1ADT CBD CAD C3D 103.864 3.00 +A1ADT CBD CAD H5 110.894 1.50 +A1ADT CBD CAD H31 110.894 1.50 +A1ADT C3D CAD H5 110.792 1.50 +A1ADT C3D CAD H31 110.792 1.50 +A1ADT H5 CAD H31 109.120 1.50 +A1ADT CAA CBA CGA 114.716 3.00 +A1ADT CAA CBA H6 108.790 1.50 +A1ADT CAA CBA H7 108.790 1.50 +A1ADT CGA CBA H6 108.586 1.50 +A1ADT CGA CBA H7 108.586 1.50 +A1ADT H6 CBA H7 107.505 1.50 +A1ADT CAB CBB H8 119.970 1.50 +A1ADT CAB CBB H9 119.970 1.50 +A1ADT H8 CBB H9 120.061 1.50 +A1ADT CAC CBC H10 119.970 1.50 +A1ADT CAC CBC H11 119.970 1.50 +A1ADT H10 CBC H11 120.061 1.50 +A1ADT CAD CBD CGD 104.322 1.50 +A1ADT CAD CBD H12 110.957 1.50 +A1ADT CAD CBD H32 110.957 1.50 +A1ADT CGD CBD H12 110.765 1.50 +A1ADT CGD CBD H32 110.765 1.50 +A1ADT H12 CBD H32 108.933 1.50 +A1ADT CBA CGA O2A 117.968 3.00 +A1ADT CBA CGA O1A 117.968 3.00 +A1ADT O2A CGA O1A 124.063 1.82 +A1ADT CBD CGD O1D 109.991 1.50 +A1ADT CBD CGD O2D 129.036 1.50 +A1ADT O1D CGD O2D 120.972 1.50 +A1ADT C4D CHA C1A 125.934 3.00 +A1ADT C4D CHA H13 117.413 2.75 +A1ADT C1A CHA H13 116.653 3.00 +A1ADT C1B CHB C4A 124.237 3.00 +A1ADT C1B CHB H14 117.882 3.00 +A1ADT C4A CHB H14 117.882 3.00 +A1ADT C1C CHC C4B 124.237 3.00 +A1ADT C1C CHC H15 117.882 3.00 +A1ADT C4B CHC H15 117.882 3.00 +A1ADT C4C CHD C1D 126.181 3.00 +A1ADT C4C CHD H16 116.900 3.00 +A1ADT C1D CHD H16 116.920 1.50 +A1ADT C3A CMA H17 109.572 1.50 +A1ADT C3A CMA H18 109.572 1.50 +A1ADT C3A CMA H19 109.572 1.50 +A1ADT H17 CMA H18 109.322 1.87 +A1ADT H17 CMA H19 109.322 1.87 +A1ADT H18 CMA H19 109.322 1.87 +A1ADT C2B CMB H20 109.572 1.50 +A1ADT C2B CMB H21 109.572 1.50 +A1ADT C2B CMB H22 109.572 1.50 +A1ADT H20 CMB H21 109.322 1.87 +A1ADT H20 CMB H22 109.322 1.87 +A1ADT H21 CMB H22 109.322 1.87 +A1ADT C2C CMC H23 109.572 1.50 +A1ADT C2C CMC H24 109.572 1.50 +A1ADT C2C CMC H25 109.572 1.50 +A1ADT H23 CMC H24 109.322 1.87 +A1ADT H23 CMC H25 109.322 1.87 +A1ADT H24 CMC H25 109.322 1.87 +A1ADT C2D CMD H26 109.432 1.50 +A1ADT C2D CMD H27 109.432 1.50 +A1ADT C2D CMD H28 109.432 1.50 +A1ADT H26 CMD H27 109.486 1.50 +A1ADT H26 CMD H28 109.486 1.50 +A1ADT H27 CMD H28 109.486 1.50 +A1ADT C1A NA C4A 105.249 3.00 +A1ADT C4C NC C1C 105.796 3.00 +A1ADT C3D O1D CGD 110.837 1.50 +A1ADT C2D OND H30 108.983 3.00 +A1ADT NB FE ND 172.48 12.51 +A1ADT NB FE NC 89.77 6.92 +A1ADT NB FE NA 89.77 6.92 +A1ADT ND FE NC 89.77 6.92 +A1ADT ND FE NA 89.77 6.92 +A1ADT NC FE NA 172.48 12.51 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A1ADT const_0 CHC C4B NB C1B 180.000 0.0 1 +A1ADT const_1 CHB C1B NB C4B 180.000 0.0 1 +A1ADT const_2 CMA C3A C4A CHB 0.000 0.0 1 +A1ADT sp2_sp3_1 C4A C3A CMA H17 150.000 20.0 6 +A1ADT const_3 CAB C3B C4B CHC 0.000 0.0 1 +A1ADT sp2_sp2_1 C4B C3B CAB CBB 180.000 5.0 2 +A1ADT const_4 CAC C3C C4C CHD 0.000 0.0 1 +A1ADT sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +A1ADT sp2_sp3_2 CHA C4D C3D C2D 180.000 20.0 6 +A1ADT sp3_sp3_1 C2D C3D CAD CBD -60.000 10.0 3 +A1ADT sp2_sp3_3 C2D C3D O1D CGD 180.000 20.0 3 +A1ADT sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +A1ADT const_5 CHB C4A NA C1A 180.000 0.0 1 +A1ADT sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +A1ADT sp2_sp2_5 C3C C4C CHD C1D 180.000 5.0 2 +A1ADT const_6 CHD C4C NC C1C 180.000 0.0 1 +A1ADT sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +A1ADT sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +A1ADT sp2_sp2_7 C3B CAB CBB H8 180.000 5.0 2 +A1ADT sp2_sp2_8 CHA C4D ND C1D 180.000 5.0 1 +A1ADT sp2_sp2_9 CHD C1D ND C4D 180.000 5.0 1 +A1ADT sp2_sp2_10 C3C CAC CBC H10 180.000 5.0 2 +A1ADT sp3_sp3_3 C3D CAD CBD CGD -60.000 10.0 3 +A1ADT sp2_sp3_4 O2A CGA CBA CAA 120.000 20.0 6 +A1ADT sp2_sp3_5 O2D CGD CBD CAD 180.000 20.0 6 +A1ADT sp2_sp2_11 O2D CGD O1D C3D 180.000 5.0 1 +A1ADT sp2_sp2_12 NA C1A CHA C4D 0.000 5.0 2 +A1ADT const_7 CHA C1A NA C4A 180.000 0.0 1 +A1ADT const_8 CHA C1A C2A CAA 0.000 0.0 1 +A1ADT sp2_sp2_13 NB C1B CHB C4A 0.000 5.0 2 +A1ADT const_9 CHB C1B C2B CMB 0.000 0.0 1 +A1ADT sp2_sp2_14 C2C C1C CHC C4B 180.000 5.0 2 +A1ADT const_10 CHC C1C NC C4C 180.000 0.0 1 +A1ADT const_11 CHC C1C C2C CMC 0.000 0.0 1 +A1ADT sp2_sp2_15 C2D C1D CHD C4C 180.000 5.0 2 +A1ADT sp2_sp3_6 CHD C1D C2D OND -60.000 20.0 6 +A1ADT const_12 CAA C2A C3A CMA 0.000 0.0 1 +A1ADT sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +A1ADT const_13 CMB C2B C3B CAB 0.000 0.0 1 +A1ADT sp2_sp3_8 C3B C2B CMB H20 150.000 20.0 6 +A1ADT const_14 CMC C2C C3C CAC 0.000 0.0 1 +A1ADT sp2_sp3_9 C3C C2C CMC H23 150.000 20.0 6 +A1ADT sp3_sp3_4 OND C2D C3D CAD 60.000 10.0 3 +A1ADT sp3_sp3_5 OND C2D CMD H26 180.000 10.0 3 +A1ADT sp3_sp3_6 CMD C2D OND H30 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +A1ADT chir_1 C2D OND C3D C1D negative +A1ADT chir_2 C3D O1D C2D C4D negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A1ADT plan-16 FE 0.060 +A1ADT plan-16 NC 0.060 +A1ADT plan-16 C4C 0.060 +A1ADT plan-16 C1C 0.060 +A1ADT plan-17 FE 0.060 +A1ADT plan-17 ND 0.060 +A1ADT plan-17 C1D 0.060 +A1ADT plan-17 C4D 0.060 +A1ADT plan-18 FE 0.060 +A1ADT plan-18 NB 0.060 +A1ADT plan-18 C4B 0.060 +A1ADT plan-18 C1B 0.060 +A1ADT plan-19 FE 0.060 +A1ADT plan-19 NA 0.060 +A1ADT plan-19 C1A 0.060 +A1ADT plan-19 C4A 0.060 +A1ADT plan-1 C1B 0.020 +A1ADT plan-1 C2B 0.020 +A1ADT plan-1 C3B 0.020 +A1ADT plan-1 C4B 0.020 +A1ADT plan-1 CAB 0.020 +A1ADT plan-1 CHB 0.020 +A1ADT plan-1 CHC 0.020 +A1ADT plan-1 CMB 0.020 +A1ADT plan-1 NB 0.020 +A1ADT plan-2 C1A 0.020 +A1ADT plan-2 C2A 0.020 +A1ADT plan-2 C3A 0.020 +A1ADT plan-2 C4A 0.020 +A1ADT plan-2 CAA 0.020 +A1ADT plan-2 CHA 0.020 +A1ADT plan-2 CHB 0.020 +A1ADT plan-2 CMA 0.020 +A1ADT plan-2 NA 0.020 +A1ADT plan-3 C1C 0.020 +A1ADT plan-3 C2C 0.020 +A1ADT plan-3 C3C 0.020 +A1ADT plan-3 C4C 0.020 +A1ADT plan-3 CAC 0.020 +A1ADT plan-3 CHC 0.020 +A1ADT plan-3 CHD 0.020 +A1ADT plan-3 CMC 0.020 +A1ADT plan-3 NC 0.020 +A1ADT plan-4 C1D 0.020 +A1ADT plan-4 C2D 0.020 +A1ADT plan-4 CHD 0.020 +A1ADT plan-4 ND 0.020 +A1ADT plan-5 C3D 0.020 +A1ADT plan-5 C4D 0.020 +A1ADT plan-5 CHA 0.020 +A1ADT plan-5 ND 0.020 +A1ADT plan-6 C3B 0.020 +A1ADT plan-6 CAB 0.020 +A1ADT plan-6 CBB 0.020 +A1ADT plan-6 H3 0.020 +A1ADT plan-7 C3C 0.020 +A1ADT plan-7 CAC 0.020 +A1ADT plan-7 CBC 0.020 +A1ADT plan-7 H4 0.020 +A1ADT plan-8 CAB 0.020 +A1ADT plan-8 CBB 0.020 +A1ADT plan-8 H8 0.020 +A1ADT plan-8 H9 0.020 +A1ADT plan-9 CAC 0.020 +A1ADT plan-9 CBC 0.020 +A1ADT plan-9 H10 0.020 +A1ADT plan-9 H11 0.020 +A1ADT plan-10 CBA 0.020 +A1ADT plan-10 CGA 0.020 +A1ADT plan-10 O1A 0.020 +A1ADT plan-10 O2A 0.020 +A1ADT plan-11 CBD 0.020 +A1ADT plan-11 CGD 0.020 +A1ADT plan-11 O1D 0.020 +A1ADT plan-11 O2D 0.020 +A1ADT plan-12 C1A 0.020 +A1ADT plan-12 C4D 0.020 +A1ADT plan-12 CHA 0.020 +A1ADT plan-12 H13 0.020 +A1ADT plan-13 C1B 0.020 +A1ADT plan-13 C4A 0.020 +A1ADT plan-13 CHB 0.020 +A1ADT plan-13 H14 0.020 +A1ADT plan-14 C1C 0.020 +A1ADT plan-14 C4B 0.020 +A1ADT plan-14 CHC 0.020 +A1ADT plan-14 H15 0.020 +A1ADT plan-15 C1D 0.020 +A1ADT plan-15 C4C 0.020 +A1ADT plan-15 CHD 0.020 +A1ADT plan-15 H16 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1ADT ring-1 NB YES +A1ADT ring-1 C1B YES +A1ADT ring-1 C2B YES +A1ADT ring-1 C3B YES +A1ADT ring-1 C4B YES +A1ADT ring-2 C1A YES +A1ADT ring-2 C2A YES +A1ADT ring-2 C3A YES +A1ADT ring-2 C4A YES +A1ADT ring-2 NA YES +A1ADT ring-3 C1C YES +A1ADT ring-3 C2C YES +A1ADT ring-3 C3C YES +A1ADT ring-3 C4C YES +A1ADT ring-3 NC YES +A1ADT ring-4 ND NO +A1ADT ring-4 C1D NO +A1ADT ring-4 C2D NO +A1ADT ring-4 C3D NO +A1ADT ring-4 C4D NO +A1ADT ring-5 C3D NO +A1ADT ring-5 CAD NO +A1ADT ring-5 CBD NO +A1ADT ring-5 CGD NO +A1ADT ring-5 O1D NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1ADT acedrg 311 'dictionary generator' +A1ADT 'acedrg_database' 12 'data source' +A1ADT rdkit 2019.09.1 'Chemoinformatics tool' +A1ADT servalcat 0.4.93 'optimization tool' +A1ADT metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A1H58.cif b/a/A1H58.cif new file mode 100644 index 0000000000..8805c2f651 --- /dev/null +++ b/a/A1H58.cif @@ -0,0 +1,194 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1H58 A1H58 "azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum" NON-POLYMER 18 9 . + +data_comp_A1H58 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1H58 PT1 PT1 PT PT 2.00 -37.767 3.075 19.288 +A1H58 CB CB C CH3 0 -40.535 3.790 20.862 +A1H58 CG CG C CR16 0 -39.969 6.227 21.246 +A1H58 CD1 CD1 C CR16 0 -39.095 7.289 21.115 +A1H58 CE1 CE1 C CR16 0 -37.892 7.089 20.488 +A1H58 CZ CZ C CR16 0 -37.605 5.835 20.015 +A1H58 NE2 NE2 N NRD6 1 -38.435 4.787 20.127 +A1H58 CD2 CD2 C CR6 0 -39.617 4.978 20.744 +A1H58 CL1 CL1 CL CL -1 -37.202 2.064 21.275 +A1H58 N1 N1 N N -1 -38.290 3.878 17.601 +A1H58 H1 H1 H H 0 -41.202 3.955 21.547 +A1H58 H2 H2 H H 0 -40.023 3.006 21.108 +A1H58 H3 H3 H H 0 -40.976 3.635 20.014 +A1H58 H4 H4 H H 0 -40.790 6.342 21.669 +A1H58 H5 H5 H H 0 -39.323 8.140 21.453 +A1H58 H6 H6 H H 0 -37.277 7.796 20.384 +A1H58 H7 H7 H H 0 -36.778 5.698 19.583 +A1H58 H8 H8 H H 0 -39.055 4.326 17.705 +A1H58 H9 H9 H H 0 -37.661 4.452 17.335 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1H58 CB C(C[6a]C[6a]N[6a])(H)3 +A1H58 CG C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +A1H58 CD1 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +A1H58 CE1 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +A1H58 CZ C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +A1H58 NE2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +A1H58 CD2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|C<3>,2|H<1>} +A1H58 CL1 Cl +A1H58 N1 N(H)2 +A1H58 H1 H(CC[6a]HH) +A1H58 H2 H(CC[6a]HH) +A1H58 H3 H(CC[6a]HH) +A1H58 H4 H(C[6a]C[6a]2) +A1H58 H5 H(C[6a]C[6a]2) +A1H58 H6 H(C[6a]C[6a]2) +A1H58 H7 H(C[6a]C[6a]N[6a]) +A1H58 H8 H(NH) +A1H58 H9 H(NH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1H58 NE2 PT1 SINGLE n 2.01 0.03 2.01 0.03 +A1H58 CL1 PT1 SINGLE n 2.3 0.02 2.3 0.02 +A1H58 N1 PT1 SINGLE n 1.94 0.02 1.94 0.02 +A1H58 CB CD2 SINGLE n 1.501 0.0162 1.501 0.0162 +A1H58 CG CD1 DOUBLE y 1.381 0.0133 1.381 0.0133 +A1H58 CD1 CE1 SINGLE y 1.373 0.0137 1.373 0.0137 +A1H58 CE1 CZ DOUBLE y 1.373 0.0197 1.373 0.0197 +A1H58 CZ NE2 SINGLE y 1.342 0.0111 1.342 0.0111 +A1H58 NE2 CD2 DOUBLE y 1.344 0.0100 1.344 0.0100 +A1H58 CG CD2 SINGLE y 1.390 0.0100 1.390 0.0100 +A1H58 CB H1 SINGLE n 1.092 0.0100 0.969 0.0191 +A1H58 CB H2 SINGLE n 1.092 0.0100 0.969 0.0191 +A1H58 CB H3 SINGLE n 1.092 0.0100 0.969 0.0191 +A1H58 CG H4 SINGLE n 1.085 0.0150 0.931 0.0200 +A1H58 CD1 H5 SINGLE n 1.085 0.0150 0.944 0.0160 +A1H58 CE1 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +A1H58 CZ H7 SINGLE n 1.085 0.0150 0.943 0.0157 +A1H58 N1 H8 SINGLE n 1.013 0.0120 0.892 0.0200 +A1H58 N1 H9 SINGLE n 1.013 0.0120 0.892 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1H58 PT1 NE2 CZ 120.9755 5.0 +A1H58 PT1 NE2 CD2 120.9755 5.0 +A1H58 PT1 N1 H8 109.47 5.0 +A1H58 PT1 N1 H9 109.47 5.0 +A1H58 CD2 CB H1 109.559 1.50 +A1H58 CD2 CB H2 109.559 1.50 +A1H58 CD2 CB H3 109.559 1.50 +A1H58 H1 CB H2 109.327 3.00 +A1H58 H1 CB H3 109.327 3.00 +A1H58 H2 CB H3 109.327 3.00 +A1H58 CD1 CG CD2 119.461 1.50 +A1H58 CD1 CG H4 120.531 1.50 +A1H58 CD2 CG H4 120.008 1.50 +A1H58 CG CD1 CE1 119.168 1.50 +A1H58 CG CD1 H5 120.400 1.50 +A1H58 CE1 CD1 H5 120.431 1.50 +A1H58 CD1 CE1 CZ 118.550 1.50 +A1H58 CD1 CE1 H6 120.792 1.50 +A1H58 CZ CE1 H6 120.658 1.50 +A1H58 CE1 CZ NE2 123.749 1.50 +A1H58 CE1 CZ H7 118.395 1.50 +A1H58 NE2 CZ H7 117.856 1.50 +A1H58 CZ NE2 CD2 118.049 3.00 +A1H58 CB CD2 NE2 116.999 1.50 +A1H58 CB CD2 CG 121.978 1.50 +A1H58 NE2 CD2 CG 121.023 2.43 +A1H58 H8 N1 H9 108.363 3.00 +A1H58 CL1 PT1 NE2 95.46 4.22 +A1H58 CL1 PT1 N1 177.99 1.72 +A1H58 NE2 PT1 N1 84.55 4.67 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A1H58 sp2_sp3_1 NE2 CD2 CB H1 150.000 20.0 6 +A1H58 const_0 CE1 CD1 CG CD2 0.000 0.0 1 +A1H58 const_1 CB CD2 CG CD1 180.000 0.0 1 +A1H58 const_2 CG CD1 CE1 CZ 0.000 0.0 1 +A1H58 const_3 CD1 CE1 CZ NE2 0.000 0.0 1 +A1H58 const_4 CE1 CZ NE2 CD2 0.000 0.0 1 +A1H58 const_5 CB CD2 NE2 CZ 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A1H58 plan-2 PT1 0.060 +A1H58 plan-2 NE2 0.060 +A1H58 plan-2 CZ 0.060 +A1H58 plan-2 CD2 0.060 +A1H58 plan-1 CB 0.020 +A1H58 plan-1 CD1 0.020 +A1H58 plan-1 CD2 0.020 +A1H58 plan-1 CE1 0.020 +A1H58 plan-1 CG 0.020 +A1H58 plan-1 CZ 0.020 +A1H58 plan-1 H4 0.020 +A1H58 plan-1 H5 0.020 +A1H58 plan-1 H6 0.020 +A1H58 plan-1 H7 0.020 +A1H58 plan-1 NE2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1H58 ring-1 CG YES +A1H58 ring-1 CD1 YES +A1H58 ring-1 CE1 YES +A1H58 ring-1 CZ YES +A1H58 ring-1 NE2 YES +A1H58 ring-1 CD2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1H58 acedrg 311 'dictionary generator' +A1H58 'acedrg_database' 12 'data source' +A1H58 rdkit 2019.09.1 'Chemoinformatics tool' +A1H58 servalcat 0.4.93 'optimization tool' +A1H58 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A1H8D.cif b/a/A1H8D.cif new file mode 100644 index 0000000000..7f729d2fce --- /dev/null +++ b/a/A1H8D.cif @@ -0,0 +1,309 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1H8D A1H8D "Polyoxidovanadate complex" NON-POLYMER 33 0 . + +data_comp_A1H8D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1H8D V12 V12 V V 4.00 15.362 -26.911 -4.595 +A1H8D V13 V13 V V 4.00 13.829 -27.678 -6.549 +A1H8D V14 V14 V V 4.00 15.165 -28.473 -8.861 +A1H8D V15 V15 V V 4.00 18.295 -26.678 -9.472 +A1H8D V16 V16 V V 4.00 15.708 -25.731 -8.963 +A1H8D V17 V17 V V 4.00 19.920 -28.001 -7.831 +A1H8D V18 V18 V V 4.00 18.891 -24.767 -7.547 +A1H8D V19 V19 V V 4.00 18.233 -24.999 -4.860 +A1H8D V20 V20 V V 4.00 20.226 -26.960 -5.003 +A1H8D V21 V21 V V 4.00 18.286 -28.419 -3.615 +A1H8D V22 V22 V V 4.00 15.848 -24.985 -6.034 +A1H8D V23 V23 V V 4.00 15.750 -29.490 -4.084 +A1H8D V24 V24 V V 4.00 18.364 -30.130 -8.226 +A1H8D V25 V25 V V 4.00 18.981 -30.326 -5.525 +A1H8D V26 V26 V V 4.00 15.800 -30.654 -7.233 +A1H8D O31 O31 O O -2.00 14.234 -25.959 -5.735 +A1H8D O32 O32 O O -2.00 16.466 -27.822 -3.487 +A1H8D O33 O33 O O -2.00 12.220 -27.716 -6.578 +A1H8D O34 O34 O O -2.00 14.344 -29.375 -7.358 +A1H8D O35 O35 O O -2.00 16.498 -27.335 -9.642 +A1H8D O36 O36 O O -2.00 16.554 -29.786 -8.756 +A1H8D O37 O37 O O -2.00 15.275 -24.502 -7.566 +A1H8D O38 O38 O O -2.00 19.850 -26.195 -8.439 +A1H8D O39 O39 O O -2.00 19.824 -25.295 -5.925 +A1H8D O40 O40 O O -2.00 18.725 -26.575 -3.887 +A1H8D O41 O41 O O -2.00 17.492 -24.095 -6.390 +A1H8D O42 O42 O O -2.00 14.277 -28.472 -4.825 +A1H8D O43 O43 O O -2.00 16.419 -25.418 -4.375 +A1H8D O44 O44 O O -2.00 14.299 -26.859 -8.247 +A1H8D O45 O45 O O -2.00 17.578 -30.120 -4.196 +A1H8D O46 O46 O O -2.00 19.920 -29.791 -7.136 +A1H8D O47 O47 O O -2.00 17.511 -25.006 -8.894 +A1H8D O48 O48 O O -2.00 18.806 -28.510 -9.168 +A1H8D O49 O49 O O -2.00 21.035 -27.541 -6.633 +A1H8D O50 O50 O O -2.00 19.871 -28.837 -4.644 +A1H8D O51 O51 O O -2.00 17.623 -31.080 -6.706 +A1H8D O52 O52 O O -2.00 15.349 -30.805 -5.393 +A1H8D O53 O53 O O -2.00 18.840 -31.301 -9.222 +A1H8D O54 O54 O O -2.00 15.213 -32.019 -7.855 +A1H8D O55 O55 O O -2.00 14.277 -28.941 -10.119 +A1H8D O56 O56 O O -2.00 15.168 -30.140 -2.731 +A1H8D O57 O57 O O -2.00 19.802 -31.614 -5.017 +A1H8D O58 O58 O O -2.00 18.722 -28.691 -2.089 +A1H8D O59 O59 O O -2.00 18.744 -26.395 -10.992 +A1H8D O60 O60 O O -2.00 15.054 -25.055 -10.270 +A1H8D O61 O61 O O -2.00 19.664 -23.437 -8.021 +A1H8D O62 O62 O O -2.00 21.487 -26.605 -4.068 +A1H8D O63 O63 O O -2.00 18.639 -23.798 -3.869 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1H8D V12 O31 SING 1.86 0.19 1.86 0.19 +A1H8D V12 O32 SING 1.86 0.19 1.86 0.19 +A1H8D V12 O43 SING 1.86 0.19 1.86 0.19 +A1H8D V12 O42 SING 1.86 0.19 1.86 0.19 +A1H8D V13 O33 DOUB 1.61 0.03 1.61 0.03 +A1H8D V13 O34 SING 1.93 0.06 1.93 0.06 +A1H8D V13 O42 SING 1.93 0.06 1.93 0.06 +A1H8D V13 O44 SING 1.93 0.06 1.93 0.06 +A1H8D V13 O31 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O34 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O35 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O36 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O44 SING 1.93 0.06 1.93 0.06 +A1H8D V14 O55 DOUB 1.61 0.03 1.61 0.03 +A1H8D V15 O35 SING 1.93 0.06 1.93 0.06 +A1H8D V15 O38 SING 1.93 0.06 1.93 0.06 +A1H8D V15 O48 SING 1.93 0.06 1.93 0.06 +A1H8D V15 O47 SING 1.93 0.06 1.93 0.06 +A1H8D V15 O59 DOUB 1.61 0.03 1.61 0.03 +A1H8D V16 O35 SING 1.93 0.06 1.93 0.06 +A1H8D V16 O37 SING 1.93 0.06 1.93 0.06 +A1H8D V16 O44 SING 1.93 0.06 1.93 0.06 +A1H8D V16 O47 SING 1.93 0.06 1.93 0.06 +A1H8D V16 O60 DOUB 1.61 0.03 1.61 0.03 +A1H8D V17 O38 SING 1.86 0.19 1.86 0.19 +A1H8D V17 O46 SING 1.86 0.19 1.86 0.19 +A1H8D V17 O48 SING 1.86 0.19 1.86 0.19 +A1H8D V17 O49 SING 1.86 0.19 1.86 0.19 +A1H8D V18 O38 SING 1.93 0.06 1.93 0.06 +A1H8D V18 O39 SING 1.93 0.06 1.93 0.06 +A1H8D V18 O41 SING 1.93 0.06 1.93 0.06 +A1H8D V18 O47 SING 1.93 0.06 1.93 0.06 +A1H8D V18 O61 DOUB 1.61 0.03 1.61 0.03 +A1H8D V19 O39 SING 1.93 0.06 1.93 0.06 +A1H8D V19 O40 SING 1.93 0.06 1.93 0.06 +A1H8D V19 O41 SING 1.93 0.06 1.93 0.06 +A1H8D V19 O43 SING 1.93 0.06 1.93 0.06 +A1H8D V19 O63 DOUB 1.61 0.03 1.61 0.03 +A1H8D V20 O39 SING 1.93 0.06 1.93 0.06 +A1H8D V20 O40 SING 1.93 0.06 1.93 0.06 +A1H8D V20 O49 SING 1.93 0.06 1.93 0.06 +A1H8D V20 O50 SING 1.93 0.06 1.93 0.06 +A1H8D V20 O62 DOUB 1.61 0.03 1.61 0.03 +A1H8D V21 O32 SING 1.93 0.06 1.93 0.06 +A1H8D V21 O40 SING 1.93 0.06 1.93 0.06 +A1H8D V21 O45 SING 1.93 0.06 1.93 0.06 +A1H8D V21 O50 SING 1.93 0.06 1.93 0.06 +A1H8D V21 O58 DOUB 1.61 0.03 1.61 0.03 +A1H8D V22 O31 SING 1.86 0.19 1.86 0.19 +A1H8D V22 O37 SING 1.86 0.19 1.86 0.19 +A1H8D V22 O41 SING 1.86 0.19 1.86 0.19 +A1H8D V22 O43 SING 1.86 0.19 1.86 0.19 +A1H8D V23 O32 SING 1.93 0.06 1.93 0.06 +A1H8D V23 O42 SING 1.93 0.06 1.93 0.06 +A1H8D V23 O45 SING 1.93 0.06 1.93 0.06 +A1H8D V23 O52 SING 1.93 0.06 1.93 0.06 +A1H8D V23 O56 DOUB 1.61 0.03 1.61 0.03 +A1H8D V24 O36 SING 1.93 0.06 1.93 0.06 +A1H8D V24 O46 SING 1.93 0.06 1.93 0.06 +A1H8D V24 O48 SING 1.93 0.06 1.93 0.06 +A1H8D V24 O51 SING 1.93 0.06 1.93 0.06 +A1H8D V24 O53 DOUB 1.61 0.03 1.61 0.03 +A1H8D V25 O45 SING 1.93 0.06 1.93 0.06 +A1H8D V25 O46 SING 1.93 0.06 1.93 0.06 +A1H8D V25 O50 SING 1.93 0.06 1.93 0.06 +A1H8D V25 O51 SING 1.93 0.06 1.93 0.06 +A1H8D V25 O57 DOUB 1.61 0.03 1.61 0.03 +A1H8D V26 O34 SING 1.93 0.06 1.93 0.06 +A1H8D V26 O36 SING 1.93 0.06 1.93 0.06 +A1H8D V26 O51 SING 1.93 0.06 1.93 0.06 +A1H8D V26 O52 SING 1.93 0.06 1.93 0.06 +A1H8D V26 O54 DOUB 1.61 0.03 1.61 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1H8D acedrg 311 'dictionary generator' +A1H8D 'acedrg_database' 12 'data source' +A1H8D rdkit 2019.09.1 'Chemoinformatics tool' +A1H8D metalCoord 0.1.63 'metal coordination analysis' +A1H8D servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1H8D O31 V12 O32 180.0 5.0 +A1H8D O31 V12 O43 90.0 5.0 +A1H8D O31 V12 O42 90.0 5.0 +A1H8D O32 V12 O43 90.0 5.0 +A1H8D O32 V12 O42 90.0 5.0 +A1H8D O43 V12 O42 180.0 5.0 +A1H8D O33 V13 O34 103.81 3.11 +A1H8D O33 V13 O42 103.81 3.11 +A1H8D O33 V13 O44 103.81 3.11 +A1H8D O33 V13 O31 103.81 3.11 +A1H8D O34 V13 O42 86.69 2.95 +A1H8D O34 V13 O44 86.69 2.95 +A1H8D O34 V13 O31 152.13 5.66 +A1H8D O42 V13 O44 152.13 5.66 +A1H8D O42 V13 O31 86.69 2.95 +A1H8D O44 V13 O31 86.69 2.95 +A1H8D O34 V14 O35 152.13 5.66 +A1H8D O34 V14 O36 86.69 2.95 +A1H8D O34 V14 O44 86.69 2.95 +A1H8D O34 V14 O55 103.81 3.11 +A1H8D O35 V14 O36 86.69 2.95 +A1H8D O35 V14 O44 86.69 2.95 +A1H8D O35 V14 O55 103.81 3.11 +A1H8D O36 V14 O44 152.13 5.66 +A1H8D O36 V14 O55 103.81 3.11 +A1H8D O44 V14 O55 103.81 3.11 +A1H8D O35 V15 O38 152.13 5.66 +A1H8D O35 V15 O48 86.69 2.95 +A1H8D O35 V15 O47 86.69 2.95 +A1H8D O35 V15 O59 103.81 3.11 +A1H8D O38 V15 O48 86.69 2.95 +A1H8D O38 V15 O47 86.69 2.95 +A1H8D O38 V15 O59 103.81 3.11 +A1H8D O48 V15 O47 152.13 5.66 +A1H8D O48 V15 O59 103.81 3.11 +A1H8D O47 V15 O59 103.81 3.11 +A1H8D O35 V16 O37 152.13 5.66 +A1H8D O35 V16 O44 86.69 2.95 +A1H8D O35 V16 O47 86.69 2.95 +A1H8D O35 V16 O60 103.81 3.11 +A1H8D O37 V16 O44 86.69 2.95 +A1H8D O37 V16 O47 86.69 2.95 +A1H8D O37 V16 O60 103.81 3.11 +A1H8D O44 V16 O47 152.13 5.66 +A1H8D O44 V16 O60 103.81 3.11 +A1H8D O47 V16 O60 103.81 3.11 +A1H8D O38 V17 O46 180.0 5.0 +A1H8D O38 V17 O48 90.0 5.0 +A1H8D O38 V17 O49 90.0 5.0 +A1H8D O46 V17 O48 90.0 5.0 +A1H8D O46 V17 O49 90.0 5.0 +A1H8D O48 V17 O49 180.0 5.0 +A1H8D O38 V18 O39 86.69 2.95 +A1H8D O38 V18 O41 152.13 5.66 +A1H8D O38 V18 O47 86.69 2.95 +A1H8D O38 V18 O61 103.81 3.11 +A1H8D O39 V18 O41 86.69 2.95 +A1H8D O39 V18 O47 152.13 5.66 +A1H8D O39 V18 O61 103.81 3.11 +A1H8D O41 V18 O47 86.69 2.95 +A1H8D O41 V18 O61 103.81 3.11 +A1H8D O47 V18 O61 103.81 3.11 +A1H8D O39 V19 O40 86.69 2.95 +A1H8D O39 V19 O41 86.69 2.95 +A1H8D O39 V19 O43 152.13 5.66 +A1H8D O39 V19 O63 103.81 3.11 +A1H8D O40 V19 O41 152.13 5.66 +A1H8D O40 V19 O43 86.69 2.95 +A1H8D O40 V19 O63 103.81 3.11 +A1H8D O41 V19 O43 86.69 2.95 +A1H8D O41 V19 O63 103.81 3.11 +A1H8D O43 V19 O63 103.81 3.11 +A1H8D O39 V20 O40 86.69 2.95 +A1H8D O39 V20 O49 86.69 2.95 +A1H8D O39 V20 O50 152.13 5.66 +A1H8D O39 V20 O62 103.81 3.11 +A1H8D O40 V20 O49 152.13 5.66 +A1H8D O40 V20 O50 86.69 2.95 +A1H8D O40 V20 O62 103.81 3.11 +A1H8D O49 V20 O50 86.69 2.95 +A1H8D O49 V20 O62 103.81 3.11 +A1H8D O50 V20 O62 103.81 3.11 +A1H8D O32 V21 O40 86.69 2.95 +A1H8D O32 V21 O45 86.69 2.95 +A1H8D O32 V21 O50 152.13 5.66 +A1H8D O32 V21 O58 103.81 3.11 +A1H8D O40 V21 O45 152.13 5.66 +A1H8D O40 V21 O50 86.69 2.95 +A1H8D O40 V21 O58 103.81 3.11 +A1H8D O45 V21 O50 86.69 2.95 +A1H8D O45 V21 O58 103.81 3.11 +A1H8D O50 V21 O58 103.81 3.11 +A1H8D O31 V22 O37 90.0 5.0 +A1H8D O31 V22 O41 180.0 5.0 +A1H8D O31 V22 O43 90.0 5.0 +A1H8D O37 V22 O41 90.0 5.0 +A1H8D O37 V22 O43 180.0 5.0 +A1H8D O41 V22 O43 90.0 5.0 +A1H8D O32 V23 O42 86.69 2.95 +A1H8D O32 V23 O45 86.69 2.95 +A1H8D O32 V23 O52 152.13 5.66 +A1H8D O32 V23 O56 103.81 3.11 +A1H8D O42 V23 O45 152.13 5.66 +A1H8D O42 V23 O52 86.69 2.95 +A1H8D O42 V23 O56 103.81 3.11 +A1H8D O45 V23 O52 86.69 2.95 +A1H8D O45 V23 O56 103.81 3.11 +A1H8D O52 V23 O56 103.81 3.11 +A1H8D O36 V24 O46 152.13 5.66 +A1H8D O36 V24 O48 86.69 2.95 +A1H8D O36 V24 O51 86.69 2.95 +A1H8D O36 V24 O53 103.81 3.11 +A1H8D O46 V24 O48 86.69 2.95 +A1H8D O46 V24 O51 86.69 2.95 +A1H8D O46 V24 O53 103.81 3.11 +A1H8D O48 V24 O51 152.13 5.66 +A1H8D O48 V24 O53 103.81 3.11 +A1H8D O51 V24 O53 103.81 3.11 +A1H8D O45 V25 O46 152.13 5.66 +A1H8D O45 V25 O50 86.69 2.95 +A1H8D O45 V25 O51 86.69 2.95 +A1H8D O45 V25 O57 103.81 3.11 +A1H8D O46 V25 O50 86.69 2.95 +A1H8D O46 V25 O51 86.69 2.95 +A1H8D O46 V25 O57 103.81 3.11 +A1H8D O50 V25 O51 152.13 5.66 +A1H8D O50 V25 O57 103.81 3.11 +A1H8D O51 V25 O57 103.81 3.11 +A1H8D O34 V26 O36 86.69 2.95 +A1H8D O34 V26 O51 152.13 5.66 +A1H8D O34 V26 O52 86.69 2.95 +A1H8D O34 V26 O54 103.81 3.11 +A1H8D O36 V26 O51 86.69 2.95 +A1H8D O36 V26 O52 152.13 5.66 +A1H8D O36 V26 O54 103.81 3.11 +A1H8D O51 V26 O52 86.69 2.95 +A1H8D O51 V26 O54 103.81 3.11 +A1H8D O52 V26 O54 103.81 3.11 diff --git a/a/A1ICR.cif b/a/A1ICR.cif new file mode 100644 index 0000000000..e1b7e2f4d8 --- /dev/null +++ b/a/A1ICR.cif @@ -0,0 +1,382 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1ICR A1ICR "Polyoxidovanadate complex" NON-POLYMER 51 0 . + +data_comp_A1ICR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1ICR O17 O17 O O -2.00 6.093 -12.252 -10.641 +A1ICR O14 O14 O O -2.00 12.251 -6.092 -7.498 +A1ICR V11 V11 V V 4.00 7.572 -5.920 -11.626 +A1ICR V21 V21 V V 4.00 7.932 -7.668 -13.635 +A1ICR V31 V31 V V 4.00 7.631 -5.528 -8.327 +A1ICR V41 V41 V V 4.00 9.816 -5.811 -11.334 +A1ICR V51 V51 V V 4.00 11.076 -6.854 -8.293 +A1ICR V61 V61 V V 4.00 11.439 -9.595 -8.582 +A1ICR V71 V71 V V 4.00 6.192 -8.523 -11.843 +A1ICR V81 V81 V V 4.00 11.480 -8.791 -11.273 +A1ICR V1 V1 V V 4.00 5.919 -7.574 -6.513 +A1ICR V91 V91 V V 4.00 8.664 -10.106 -12.456 +A1ICR V2 V2 V V 4.00 7.668 -7.934 -4.504 +A1ICR V12 V12 V V 4.00 5.771 -6.344 -15.943 +A1ICR V3 V3 V V 4.00 5.527 -7.632 -9.811 +A1ICR O1A O1A O O -2.00 8.652 -6.605 -12.636 +A1ICR V4 V4 V V 4.00 5.812 -9.818 -6.804 +A1ICR O24 O24 O O -2.00 8.285 -5.599 -10.184 +A1ICR V5 V5 V V 4.00 6.854 -11.077 -9.846 +A1ICR O33 O33 O O -2.00 6.322 -6.946 -11.412 +A1ICR V6 V6 V V 4.00 9.596 -11.439 -9.557 +A1ICR V7 V7 V V 4.00 8.522 -6.193 -6.296 +A1ICR O61 O61 O O -2.00 6.623 -6.980 -14.333 +A1ICR V8 V8 V V 4.00 8.792 -11.481 -6.866 +A1ICR O71 O71 O O -2.00 8.963 -8.102 -14.827 +A1ICR V9 V9 V V 4.00 10.106 -8.665 -5.683 +A1ICR O81 O81 O O -2.00 7.496 -8.978 -12.744 +A1ICR V10 V10 V V 4.00 6.344 -5.772 -2.195 +A1ICR O91 O91 O O -2.00 7.585 -3.946 -8.023 +A1ICR O1 O1 O O -2.00 6.605 -8.654 -5.503 +A1ICR O25 O25 O O -2.00 9.420 -6.108 -7.653 +A1ICR O2 O2 O O -2.00 5.599 -8.286 -7.955 +A1ICR O26 O26 O O -2.00 11.190 -6.983 -11.989 +A1ICR O3 O3 O O -2.00 6.945 -6.324 -6.727 +A1ICR O27 O27 O O -2.00 10.820 -5.732 -9.761 +A1ICR O4 O4 O O -2.00 5.888 -5.889 -9.069 +A1ICR O28 O28 O O -2.00 10.103 -4.365 -11.982 +A1ICR O5 O5 O O -2.00 4.530 -7.027 -5.858 +A1ICR O34 O34 O O -2.00 10.779 -8.437 -7.162 +A1ICR O6 O6 O O -2.00 6.979 -6.625 -3.806 +A1ICR O35 O35 O O -2.00 11.934 -7.994 -9.554 +A1ICR O7 O7 O O -2.00 8.102 -8.964 -3.312 +A1ICR O36 O36 O O -2.00 11.018 -10.341 -10.280 +A1ICR O8 O8 O O -2.00 8.977 -7.497 -5.394 +A1ICR O37 O37 O O -2.00 12.898 -10.124 -8.153 +A1ICR O9 O9 O O -2.00 3.945 -7.587 -10.115 +A1ICR O38 O38 O O -2.00 10.150 -9.408 -12.514 +A1ICR O10 O10 O O -2.00 6.108 -9.421 -10.486 +A1ICR O39 O39 O O -2.00 12.891 -9.206 -11.929 +A1ICR O11 O11 O O -2.00 6.984 -11.192 -6.150 +A1ICR O40 O40 O O -2.00 4.831 -8.752 -12.719 +A1ICR O12 O12 O O -2.00 5.732 -10.821 -8.378 +A1ICR O42 O42 O O -2.00 8.575 -11.270 -13.593 +A1ICR O13 O13 O O -2.00 4.366 -10.105 -6.157 +A1ICR O43 O43 O O -2.00 5.232 -7.686 -16.650 +A1ICR O15 O15 O O -2.00 8.437 -10.780 -10.977 +A1ICR O44 O44 O O -1 4.303 -5.793 -14.817 +A1ICR O16 O16 O O -2.00 7.995 -11.935 -8.585 +A1ICR O45 O45 O O -2.00 5.228 -4.937 -17.148 +A1ICR O18 O18 O O -2.00 10.341 -11.018 -7.860 +A1ICR O46 O46 O O -1 7.548 -6.124 -16.664 +A1ICR O19 O19 O O -2.00 10.125 -12.898 -9.987 +A1ICR O51 O51 O O -2.00 7.025 -4.530 -12.280 +A1ICR O20 O20 O O -2.00 9.409 -10.151 -5.625 +A1ICR O21 O21 O O -2.00 9.207 -12.892 -6.211 +A1ICR O22 O22 O O -2.00 8.751 -4.833 -5.419 +A1ICR O23 O23 O O -2.00 11.271 -8.576 -4.546 +A1ICR O29 O29 O O -2.00 7.687 -5.232 -1.490 +A1ICR O30 O30 O O -1 5.791 -4.306 -3.322 +A1ICR O31 O31 O O -2.00 4.938 -5.231 -0.989 +A1ICR O32 O32 O O -1 6.126 -7.549 -1.473 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1ICR O17 V5 DOUB 1.61 0.03 1.61 0.03 +A1ICR O14 V51 DOUB 1.61 0.03 1.61 0.03 +A1ICR V11 O1A SING 1.63 0.04 1.63 0.04 +A1ICR V11 O24 SING 1.63 0.04 1.63 0.04 +A1ICR V11 O33 SING 1.63 0.04 1.63 0.04 +A1ICR V11 O51 DOUB 1.63 0.04 1.63 0.04 +A1ICR V21 O1A SING 1.63 0.04 1.63 0.04 +A1ICR V21 O61 SING 1.63 0.04 1.63 0.04 +A1ICR V21 O71 DOUB 1.63 0.04 1.63 0.04 +A1ICR V21 O81 SING 1.63 0.04 1.63 0.04 +A1ICR V31 O24 SING 1.93 0.06 1.93 0.06 +A1ICR V31 O91 DOUB 1.61 0.03 1.61 0.03 +A1ICR V31 O25 SING 1.93 0.06 1.93 0.06 +A1ICR V31 O3 SING 1.93 0.06 1.93 0.06 +A1ICR V31 O4 SING 1.93 0.06 1.93 0.06 +A1ICR V41 O1A SING 1.93 0.06 1.93 0.06 +A1ICR V41 O24 SING 1.93 0.06 1.93 0.06 +A1ICR V41 O26 SING 1.93 0.06 1.93 0.06 +A1ICR V41 O27 SING 1.93 0.06 1.93 0.06 +A1ICR V41 O28 DOUB 1.61 0.03 1.61 0.03 +A1ICR V51 O25 SING 1.93 0.06 1.93 0.06 +A1ICR V51 O27 SING 1.93 0.06 1.93 0.06 +A1ICR V51 O34 SING 1.93 0.06 1.93 0.06 +A1ICR V51 O35 SING 1.93 0.06 1.93 0.06 +A1ICR V61 O34 SING 1.93 0.06 1.93 0.06 +A1ICR V61 O35 SING 1.93 0.06 1.93 0.06 +A1ICR V61 O36 SING 1.93 0.06 1.93 0.06 +A1ICR V61 O37 DOUB 1.61 0.03 1.61 0.03 +A1ICR V61 O18 SING 1.93 0.06 1.93 0.06 +A1ICR V71 O33 SING 1.63 0.04 1.63 0.04 +A1ICR V71 O81 SING 1.63 0.04 1.63 0.04 +A1ICR V71 O10 SING 1.63 0.04 1.63 0.04 +A1ICR V71 O40 DOUB 1.63 0.04 1.63 0.04 +A1ICR V81 O26 SING 1.93 0.06 1.93 0.06 +A1ICR V81 O35 SING 1.93 0.06 1.93 0.06 +A1ICR V81 O36 SING 1.93 0.06 1.93 0.06 +A1ICR V81 O38 SING 1.93 0.06 1.93 0.06 +A1ICR V81 O39 DOUB 1.61 0.03 1.61 0.03 +A1ICR V1 O1 SING 1.63 0.04 1.63 0.04 +A1ICR V1 O2 SING 1.63 0.04 1.63 0.04 +A1ICR V1 O3 SING 1.63 0.04 1.63 0.04 +A1ICR V1 O5 DOUB 1.63 0.04 1.63 0.04 +A1ICR V91 O81 SING 1.63 0.04 1.63 0.04 +A1ICR V91 O38 SING 1.63 0.04 1.63 0.04 +A1ICR V91 O42 DOUB 1.63 0.04 1.63 0.04 +A1ICR V91 O15 SING 1.63 0.04 1.63 0.04 +A1ICR V2 O1 SING 1.63 0.04 1.63 0.04 +A1ICR V2 O6 SING 1.63 0.04 1.63 0.04 +A1ICR V2 O7 DOUB 1.63 0.04 1.63 0.04 +A1ICR V2 O8 SING 1.63 0.04 1.63 0.04 +A1ICR V12 O61 SING 1.93 0.06 1.93 0.06 +A1ICR V12 O43 DOUB 1.61 0.03 1.61 0.03 +A1ICR V12 O44 SING 1.93 0.06 1.93 0.06 +A1ICR V12 O45 DOUB 1.93 0.06 1.93 0.06 +A1ICR V12 O46 SING 1.93 0.06 1.93 0.06 +A1ICR V3 O33 SING 1.93 0.06 1.93 0.06 +A1ICR V3 O2 SING 1.93 0.06 1.93 0.06 +A1ICR V3 O4 SING 1.93 0.06 1.93 0.06 +A1ICR V3 O9 DOUB 1.61 0.03 1.61 0.03 +A1ICR V3 O10 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O1 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O2 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O11 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O12 SING 1.93 0.06 1.93 0.06 +A1ICR V4 O13 DOUB 1.61 0.03 1.61 0.03 +A1ICR V5 O10 SING 1.93 0.06 1.93 0.06 +A1ICR V5 O12 SING 1.93 0.06 1.93 0.06 +A1ICR V5 O15 SING 1.93 0.06 1.93 0.06 +A1ICR V5 O16 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O36 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O15 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O16 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O18 SING 1.93 0.06 1.93 0.06 +A1ICR V6 O19 DOUB 1.61 0.03 1.61 0.03 +A1ICR V7 O25 SING 1.63 0.04 1.63 0.04 +A1ICR V7 O3 SING 1.63 0.04 1.63 0.04 +A1ICR V7 O8 SING 1.63 0.04 1.63 0.04 +A1ICR V7 O22 DOUB 1.63 0.04 1.63 0.04 +A1ICR V8 O11 SING 1.93 0.06 1.93 0.06 +A1ICR V8 O16 SING 1.93 0.06 1.93 0.06 +A1ICR V8 O18 SING 1.93 0.06 1.93 0.06 +A1ICR V8 O20 SING 1.93 0.06 1.93 0.06 +A1ICR V8 O21 DOUB 1.61 0.03 1.61 0.03 +A1ICR V9 O34 SING 1.63 0.04 1.63 0.04 +A1ICR V9 O8 SING 1.63 0.04 1.63 0.04 +A1ICR V9 O20 SING 1.63 0.04 1.63 0.04 +A1ICR V9 O23 DOUB 1.63 0.04 1.63 0.04 +A1ICR V10 O6 SING 1.93 0.06 1.93 0.06 +A1ICR V10 O29 DOUB 1.61 0.03 1.61 0.03 +A1ICR V10 O30 SING 1.93 0.06 1.93 0.06 +A1ICR V10 O31 DOUB 1.93 0.06 1.93 0.06 +A1ICR V10 O32 SING 1.93 0.06 1.93 0.06 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1ICR acedrg 311 'dictionary generator' +A1ICR 'acedrg_database' 12 'data source' +A1ICR rdkit 2019.09.1 'Chemoinformatics tool' +A1ICR metalCoord 0.1.63 'metal coordination analysis' +A1ICR servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1ICR O1 V1 O2 109.44 2.65 +A1ICR O1 V1 O3 109.44 2.65 +A1ICR O1 V1 O5 109.44 2.65 +A1ICR O2 V1 O3 109.44 2.65 +A1ICR O2 V1 O5 109.44 2.65 +A1ICR O3 V1 O5 109.44 2.65 +A1ICR O6 V10 O29 103.81 3.11 +A1ICR O6 V10 O30 86.69 2.95 +A1ICR O6 V10 O31 152.13 5.66 +A1ICR O6 V10 O32 86.69 2.95 +A1ICR O29 V10 O30 103.81 3.11 +A1ICR O29 V10 O31 103.81 3.11 +A1ICR O29 V10 O32 103.81 3.11 +A1ICR O30 V10 O31 86.69 2.95 +A1ICR O30 V10 O32 152.13 5.66 +A1ICR O31 V10 O32 86.69 2.95 +A1ICR O1A V11 O24 109.44 2.65 +A1ICR O1A V11 O33 109.44 2.65 +A1ICR O1A V11 O51 109.44 2.65 +A1ICR O24 V11 O33 109.44 2.65 +A1ICR O24 V11 O51 109.44 2.65 +A1ICR O33 V11 O51 109.44 2.65 +A1ICR O61 V12 O43 103.81 3.11 +A1ICR O61 V12 O44 86.69 2.95 +A1ICR O61 V12 O45 152.13 5.66 +A1ICR O61 V12 O46 86.69 2.95 +A1ICR O43 V12 O44 103.81 3.11 +A1ICR O43 V12 O45 103.81 3.11 +A1ICR O43 V12 O46 103.81 3.11 +A1ICR O44 V12 O45 86.69 2.95 +A1ICR O44 V12 O46 152.13 5.66 +A1ICR O45 V12 O46 86.69 2.95 +A1ICR O1 V2 O6 109.44 2.65 +A1ICR O1 V2 O7 109.44 2.65 +A1ICR O1 V2 O8 109.44 2.65 +A1ICR O6 V2 O7 109.44 2.65 +A1ICR O6 V2 O8 109.44 2.65 +A1ICR O7 V2 O8 109.44 2.65 +A1ICR O1A V21 O61 109.44 2.65 +A1ICR O1A V21 O71 109.44 2.65 +A1ICR O1A V21 O81 109.44 2.65 +A1ICR O61 V21 O71 109.44 2.65 +A1ICR O61 V21 O81 109.44 2.65 +A1ICR O71 V21 O81 109.44 2.65 +A1ICR O33 V3 O2 152.13 5.66 +A1ICR O33 V3 O4 86.69 2.95 +A1ICR O33 V3 O9 103.81 3.11 +A1ICR O33 V3 O10 86.69 2.95 +A1ICR O2 V3 O4 86.69 2.95 +A1ICR O2 V3 O9 103.81 3.11 +A1ICR O2 V3 O10 86.69 2.95 +A1ICR O4 V3 O9 103.81 3.11 +A1ICR O4 V3 O10 152.13 5.66 +A1ICR O9 V3 O10 103.81 3.11 +A1ICR O24 V31 O91 103.81 3.11 +A1ICR O24 V31 O25 86.69 2.95 +A1ICR O24 V31 O3 152.13 5.66 +A1ICR O24 V31 O4 86.69 2.95 +A1ICR O91 V31 O25 103.81 3.11 +A1ICR O91 V31 O3 103.81 3.11 +A1ICR O91 V31 O4 103.81 3.11 +A1ICR O25 V31 O3 86.69 2.95 +A1ICR O25 V31 O4 152.13 5.66 +A1ICR O3 V31 O4 86.69 2.95 +A1ICR O1 V4 O2 86.69 2.95 +A1ICR O1 V4 O11 86.69 2.95 +A1ICR O1 V4 O12 152.13 5.66 +A1ICR O1 V4 O13 103.81 3.11 +A1ICR O2 V4 O11 152.13 5.66 +A1ICR O2 V4 O12 86.69 2.95 +A1ICR O2 V4 O13 103.81 3.11 +A1ICR O11 V4 O12 86.69 2.95 +A1ICR O11 V4 O13 103.81 3.11 +A1ICR O12 V4 O13 103.81 3.11 +A1ICR O1A V41 O24 86.69 2.95 +A1ICR O1A V41 O26 86.69 2.95 +A1ICR O1A V41 O27 152.13 5.66 +A1ICR O1A V41 O28 103.81 3.11 +A1ICR O24 V41 O26 152.13 5.66 +A1ICR O24 V41 O27 86.69 2.95 +A1ICR O24 V41 O28 103.81 3.11 +A1ICR O26 V41 O27 86.69 2.95 +A1ICR O26 V41 O28 103.81 3.11 +A1ICR O27 V41 O28 103.81 3.11 +A1ICR O17 V5 O10 103.81 3.11 +A1ICR O17 V5 O12 103.81 3.11 +A1ICR O17 V5 O15 103.81 3.11 +A1ICR O17 V5 O16 103.81 3.11 +A1ICR O10 V5 O12 86.69 2.95 +A1ICR O10 V5 O15 86.69 2.95 +A1ICR O10 V5 O16 152.13 5.66 +A1ICR O12 V5 O15 152.13 5.66 +A1ICR O12 V5 O16 86.69 2.95 +A1ICR O15 V5 O16 86.69 2.95 +A1ICR O14 V51 O25 103.81 3.11 +A1ICR O14 V51 O27 103.81 3.11 +A1ICR O14 V51 O34 103.81 3.11 +A1ICR O14 V51 O35 103.81 3.11 +A1ICR O25 V51 O27 86.69 2.95 +A1ICR O25 V51 O34 86.69 2.95 +A1ICR O25 V51 O35 152.13 5.66 +A1ICR O27 V51 O34 152.13 5.66 +A1ICR O27 V51 O35 86.69 2.95 +A1ICR O34 V51 O35 86.69 2.95 +A1ICR O36 V6 O15 86.69 2.95 +A1ICR O36 V6 O16 152.13 5.66 +A1ICR O36 V6 O18 86.69 2.95 +A1ICR O36 V6 O19 103.81 3.11 +A1ICR O15 V6 O16 86.69 2.95 +A1ICR O15 V6 O18 152.13 5.66 +A1ICR O15 V6 O19 103.81 3.11 +A1ICR O16 V6 O18 86.69 2.95 +A1ICR O16 V6 O19 103.81 3.11 +A1ICR O18 V6 O19 103.81 3.11 +A1ICR O34 V61 O35 86.69 2.95 +A1ICR O34 V61 O36 152.13 5.66 +A1ICR O34 V61 O37 103.81 3.11 +A1ICR O34 V61 O18 86.69 2.95 +A1ICR O35 V61 O36 86.69 2.95 +A1ICR O35 V61 O37 103.81 3.11 +A1ICR O35 V61 O18 152.13 5.66 +A1ICR O36 V61 O37 103.81 3.11 +A1ICR O36 V61 O18 86.69 2.95 +A1ICR O37 V61 O18 103.81 3.11 +A1ICR O25 V7 O3 109.44 2.65 +A1ICR O25 V7 O8 109.44 2.65 +A1ICR O25 V7 O22 109.44 2.65 +A1ICR O3 V7 O8 109.44 2.65 +A1ICR O3 V7 O22 109.44 2.65 +A1ICR O8 V7 O22 109.44 2.65 +A1ICR O33 V71 O81 109.44 2.65 +A1ICR O33 V71 O10 109.44 2.65 +A1ICR O33 V71 O40 109.44 2.65 +A1ICR O81 V71 O10 109.44 2.65 +A1ICR O81 V71 O40 109.44 2.65 +A1ICR O10 V71 O40 109.44 2.65 +A1ICR O11 V8 O16 86.69 2.95 +A1ICR O11 V8 O18 152.13 5.66 +A1ICR O11 V8 O20 86.69 2.95 +A1ICR O11 V8 O21 103.81 3.11 +A1ICR O16 V8 O18 86.69 2.95 +A1ICR O16 V8 O20 152.13 5.66 +A1ICR O16 V8 O21 103.81 3.11 +A1ICR O18 V8 O20 86.69 2.95 +A1ICR O18 V8 O21 103.81 3.11 +A1ICR O20 V8 O21 103.81 3.11 +A1ICR O26 V81 O35 86.69 2.95 +A1ICR O26 V81 O36 152.13 5.66 +A1ICR O26 V81 O38 86.69 2.95 +A1ICR O26 V81 O39 103.81 3.11 +A1ICR O35 V81 O36 86.69 2.95 +A1ICR O35 V81 O38 152.13 5.66 +A1ICR O35 V81 O39 103.81 3.11 +A1ICR O36 V81 O38 86.69 2.95 +A1ICR O36 V81 O39 103.81 3.11 +A1ICR O38 V81 O39 103.81 3.11 +A1ICR O34 V9 O8 109.44 2.65 +A1ICR O34 V9 O20 109.44 2.65 +A1ICR O34 V9 O23 109.44 2.65 +A1ICR O8 V9 O20 109.44 2.65 +A1ICR O8 V9 O23 109.44 2.65 +A1ICR O20 V9 O23 109.44 2.65 +A1ICR O81 V91 O38 109.44 2.65 +A1ICR O81 V91 O42 109.44 2.65 +A1ICR O81 V91 O15 109.44 2.65 +A1ICR O38 V91 O42 109.44 2.65 +A1ICR O38 V91 O15 109.44 2.65 +A1ICR O42 V91 O15 109.44 2.65 diff --git a/a/A1LZM.cif b/a/A1LZM.cif new file mode 100644 index 0000000000..c0a9004ee9 --- /dev/null +++ b/a/A1LZM.cif @@ -0,0 +1,979 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1LZM A1LZM "Trans-Geranyl Bacteriochlorophyll B" NON-POLYMER 135 65 . + +data_comp_A1LZM +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1LZM MG MG MG MG 2.00 178.120 227.742 197.400 +A1LZM C1 C1 C CH2 0 186.097 229.212 199.991 +A1LZM C2 C2 C C1 0 185.148 229.425 201.136 +A1LZM C4 C4 C CH3 0 185.953 231.646 202.141 +A1LZM C6 C6 C CH2 0 183.931 229.912 204.270 +A1LZM C12 C12 C C1 0 178.768 228.317 207.015 +A1LZM C13 C13 C C 0 177.901 228.587 208.013 +A1LZM C14 C14 C CH3 0 177.904 229.852 208.850 +A1LZM C16 C16 C CH2 0 175.393 227.919 208.577 +A1LZM C17 C17 C CH2 0 174.484 227.678 207.365 +A1LZM C18 C18 C CH1 0 172.977 227.988 207.572 +A1LZM C3 C3 C C 0 185.024 230.461 201.981 +A1LZM C5 C5 C CH2 0 183.785 230.518 202.861 +A1LZM C15 C15 C CH2 0 176.887 227.534 208.449 +A1LZM C8 C8 C CH1 0 182.644 228.669 206.219 +A1LZM NB NB N NRD5 -1 178.048 227.828 199.517 +A1LZM ND ND N NRD5 -1 178.181 227.655 195.408 +A1LZM C10 C10 C CH2 0 181.246 228.055 206.566 +A1LZM C11 C11 C CH2 0 180.041 229.002 206.581 +A1LZM C19 C19 C CH3 0 172.051 226.885 207.022 +A1LZM C1A C1A C CR5 0 181.241 227.747 196.468 +A1LZM C1B C1B C CR5 0 179.097 227.860 200.377 +A1LZM C1C C1C C CR5 0 175.198 227.819 198.290 +A1LZM C1D C1D C CR5 0 177.182 227.554 194.452 +A1LZM C20 C20 C CH3 0 172.570 229.374 207.029 +A1LZM C2A C2A C CH1 0 182.678 227.903 196.943 +A1LZM C2B C2B C CR5 0 178.622 228.000 201.679 +A1LZM C2C C2C C CH1 0 173.757 227.706 197.850 +A1LZM C2D C2D C CR5 0 177.786 227.406 193.181 +A1LZM C3A C3A C CH1 0 182.537 227.468 198.438 +A1LZM C3B C3B C CR5 0 177.209 228.131 201.633 +A1LZM C3C C3C C CR5 0 173.880 228.006 196.367 +A1LZM C3D C3D C CR55 0 179.189 227.418 193.397 +A1LZM C4A C4A C CR5 0 181.041 227.657 198.664 +A1LZM C4B C4B C CR5 0 176.882 227.963 200.261 +A1LZM C4C C4C C CR5 0 175.217 227.768 196.050 +A1LZM C4D C4D C CR55 0 179.393 227.573 194.758 +A1LZM C7 C7 C CH2 0 182.906 228.824 204.687 +A1LZM C9 C9 C CH3 0 183.792 227.921 206.942 +A1LZM CAA CAA C CH2 0 183.222 229.332 196.724 +A1LZM CAB CAB C C 0 176.177 228.235 202.682 +A1LZM CAC CAC C C1 0 172.896 228.395 195.530 +A1LZM CAD CAD C CR5 0 180.496 227.333 192.737 +A1LZM CBA CBA C CH2 0 184.732 229.456 196.478 +A1LZM CBB CBB C CH3 0 176.316 227.523 203.998 +A1LZM CBC CBC C CH3 0 171.448 228.678 195.789 +A1LZM CBD CBD C CH1 0 181.588 227.461 193.873 +A1LZM CED CED C CH3 0 184.702 225.412 193.606 +A1LZM CGA CGA C C 0 185.657 228.942 197.552 +A1LZM CGD CGD C C 0 182.445 226.206 193.847 +A1LZM CHA CHA C CR5 0 180.788 227.610 195.159 +A1LZM CHB CHB C C1 0 180.483 227.745 199.949 +A1LZM CHC CHC C C1 0 175.572 227.945 199.630 +A1LZM CHD CHD C C1 0 175.805 227.615 194.794 +A1LZM CMA CMA C CH3 0 183.016 226.037 198.712 +A1LZM CMB CMB C CH3 0 179.483 228.122 202.905 +A1LZM CMC CMC C CH3 0 173.142 226.338 198.168 +A1LZM CMD CMD C CH3 0 177.131 227.256 191.847 +A1LZM NA NA N NRD5 1 180.342 227.713 197.513 +A1LZM NC NC N NRD5 1 175.989 227.762 197.233 +A1LZM O1A O1A O O 0 186.514 228.105 197.373 +A1LZM O1D O1D O O 0 182.005 225.098 194.008 +A1LZM O2A O2A O O 0 185.423 229.544 198.746 +A1LZM O2D O2D O O 0 183.741 226.500 193.635 +A1LZM OBB OBB O O 0 175.222 228.995 202.547 +A1LZM OBD OBD O O 0 180.780 227.195 191.556 +A1LZM H1 H1 H H 0 186.378 228.271 199.973 +A1LZM H2 H2 H H 0 186.895 229.771 200.089 +A1LZM H3 H3 H H 0 184.566 228.693 201.274 +A1LZM H4 H4 H H 0 186.776 231.499 201.655 +A1LZM H5 H5 H H 0 186.166 231.773 203.080 +A1LZM H6 H6 H H 0 185.522 232.445 201.801 +A1LZM H7 H7 H H 0 183.877 230.658 204.907 +A1LZM H8 H8 H H 0 184.833 229.531 204.350 +A1LZM H9 H9 H H 0 178.543 227.580 206.455 +A1LZM H10 H10 H H 0 178.758 230.298 208.796 +A1LZM H11 H11 H H 0 177.727 229.636 209.780 +A1LZM H12 H12 H H 0 177.214 230.452 208.529 +A1LZM H13 H13 H H 0 175.039 227.396 209.330 +A1LZM H14 H14 H H 0 175.316 228.862 208.832 +A1LZM H15 H15 H H 0 174.581 226.737 207.100 +A1LZM H16 H16 H H 0 174.821 228.223 206.620 +A1LZM H17 H17 H H 0 172.814 228.017 208.551 +A1LZM H18 H18 H H 0 183.514 231.452 202.965 +A1LZM H19 H19 H H 0 183.052 230.064 202.399 +A1LZM H20 H20 H H 0 177.171 227.200 209.322 +A1LZM H21 H21 H H 0 176.943 226.776 207.833 +A1LZM H22 H22 H H 0 182.624 229.592 206.588 +A1LZM H23 H23 H H 0 181.302 227.634 207.454 +A1LZM H24 H24 H H 0 181.057 227.335 205.923 +A1LZM H25 H25 H H 0 180.241 229.751 207.175 +A1LZM H26 H26 H H 0 179.917 229.373 205.684 +A1LZM H27 H27 H H 0 171.123 227.108 207.213 +A1LZM H28 H28 H H 0 172.268 226.037 207.446 +A1LZM H29 H29 H H 0 172.172 226.804 206.061 +A1LZM H30 H30 H H 0 172.709 229.403 206.067 +A1LZM H31 H31 H H 0 173.112 230.061 207.452 +A1LZM H32 H32 H H 0 171.632 229.542 207.225 +A1LZM H71 H71 H H 0 183.259 227.271 196.442 +A1LZM H72 H72 H H 0 173.204 228.395 198.291 +A1LZM H73 H73 H H 0 183.054 228.052 199.055 +A1LZM H33 H33 H H 0 183.213 227.961 204.331 +A1LZM H34 H34 H H 0 182.053 229.029 204.249 +A1LZM H35 H35 H H 0 184.640 228.363 206.767 +A1LZM H36 H36 H H 0 183.837 227.004 206.621 +A1LZM H37 H37 H H 0 183.628 227.916 207.901 +A1LZM H38 H38 H H 0 182.990 229.884 197.508 +A1LZM H39 H39 H H 0 182.755 229.722 195.949 +A1LZM H40 H40 H H 0 173.165 228.521 194.626 +A1LZM H43 H43 H H 0 184.938 230.403 196.327 +A1LZM H44 H44 H H 0 184.944 228.984 195.643 +A1LZM H45 H45 H H 0 176.882 226.747 203.888 +A1LZM H46 H46 H H 0 175.444 227.244 204.307 +A1LZM H47 H47 H H 0 176.712 228.120 204.647 +A1LZM H48 H48 H H 0 171.304 228.996 196.692 +A1LZM H49 H49 H H 0 170.930 227.871 195.657 +A1LZM H50 H50 H H 0 171.134 229.353 195.170 +A1LZM H51 H51 H H 0 182.162 228.263 193.744 +A1LZM H52 H52 H H 0 184.688 224.947 194.458 +A1LZM H53 H53 H H 0 185.590 225.771 193.446 +A1LZM H54 H54 H H 0 184.469 224.795 192.894 +A1LZM H55 H55 H H 0 181.103 227.714 200.660 +A1LZM H56 H56 H H 0 174.859 228.017 200.244 +A1LZM H57 H57 H H 0 175.206 227.521 194.062 +A1LZM H58 H58 H H 0 182.903 225.828 199.658 +A1LZM H59 H59 H H 0 183.960 225.952 198.479 +A1LZM H60 H60 H H 0 182.495 225.405 198.182 +A1LZM H61 H61 H H 0 179.029 228.660 203.572 +A1LZM H62 H62 H H 0 180.323 228.553 202.680 +A1LZM H63 H63 H H 0 179.661 227.240 203.268 +A1LZM H64 H64 H H 0 172.219 226.320 197.860 +A1LZM H65 H65 H H 0 173.168 226.189 199.129 +A1LZM H66 H66 H H 0 173.650 225.642 197.716 +A1LZM H67 H67 H H 0 177.725 227.592 191.154 +A1LZM H68 H68 H H 0 176.301 227.762 191.834 +A1LZM H69 H69 H H 0 176.940 226.318 191.682 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1LZM C1 C(CCH)(OC)(H)2 +A1LZM C2 C(CHHO)(CCC)(H) +A1LZM C4 C(CCC)(H)3 +A1LZM C6 C(CCHH)2(H)2 +A1LZM C12 C(CCHH)(CCC)(H) +A1LZM C13 C(CCHH)(CH3)(CCH) +A1LZM C14 C(CCC)(H)3 +A1LZM C16 C(CCHH)2(H)2 +A1LZM C17 C(CCCH)(CCHH)(H)2 +A1LZM C18 C(CCHH)(CH3)2(H) +A1LZM C3 C(CCHH)(CH3)(CCH) +A1LZM C5 C(CCHH)(CCC)(H)2 +A1LZM C15 C(CCHH)(CCC)(H)2 +A1LZM C8 C(CCHH)2(CH3)(H) +A1LZM NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +A1LZM ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +A1LZM C10 C(CCCH)(CCHH)(H)2 +A1LZM C11 C(CCHH)(CCH)(H)2 +A1LZM C19 C(CCCH)(H)3 +A1LZM C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +A1LZM C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +A1LZM C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){2|C<3>} +A1LZM C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +A1LZM C20 C(CCCH)(H)3 +A1LZM C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +A1LZM C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1LZM C2C C[5](C[5]C[5]C)(C[5]N[5]C)(CH3)(H){1|C<3>} +A1LZM C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +A1LZM C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +A1LZM C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +A1LZM C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCH){1|C<3>} +A1LZM C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +A1LZM C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +A1LZM C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +A1LZM C4C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +A1LZM C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +A1LZM C7 C(CCCH)(CCHH)(H)2 +A1LZM C9 C(CCCH)(H)3 +A1LZM CAA C(C[5]C[5]2H)(CCHH)(H)2 +A1LZM CAB C(C[5a]C[5a]2)(CH3)(O) +A1LZM CAC C(C[5]C[5]2)(CH3)(H) +A1LZM CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +A1LZM CBA C(CC[5]HH)(COO)(H)2 +A1LZM CBB C(CC[5a]O)(H)3 +A1LZM CBC C(CC[5]H)(H)3 +A1LZM CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +A1LZM CED C(OC)(H)3 +A1LZM CGA C(CCHH)(OC)(O) +A1LZM CGD C(C[5]C[5]2H)(OC)(O) +A1LZM CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +A1LZM CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZM CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZM CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZM CMA C(C[5]C[5]2H)(H)3 +A1LZM CMB C(C[5a]C[5a]2)(H)3 +A1LZM CMC C(C[5]C[5]2H)(H)3 +A1LZM CMD C(C[5a]C[5,5a]C[5a])(H)3 +A1LZM NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +A1LZM NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>,1|H<1>} +A1LZM O1A O(CCO) +A1LZM O1D O(CC[5]O) +A1LZM O2A O(CCHH)(CCO) +A1LZM O2D O(CC[5]O)(CH3) +A1LZM OBB O(CC[5a]C) +A1LZM OBD O(C[5]C[5,5a]C[5]) +A1LZM H1 H(CCHO) +A1LZM H2 H(CCHO) +A1LZM H3 H(CCC) +A1LZM H4 H(CCHH) +A1LZM H5 H(CCHH) +A1LZM H6 H(CCHH) +A1LZM H7 H(CCCH) +A1LZM H8 H(CCCH) +A1LZM H9 H(CCC) +A1LZM H10 H(CCHH) +A1LZM H11 H(CCHH) +A1LZM H12 H(CCHH) +A1LZM H13 H(CCCH) +A1LZM H14 H(CCCH) +A1LZM H15 H(CCCH) +A1LZM H16 H(CCCH) +A1LZM H17 H(CC3) +A1LZM H18 H(CCCH) +A1LZM H19 H(CCCH) +A1LZM H20 H(CCCH) +A1LZM H21 H(CCCH) +A1LZM H22 H(CC3) +A1LZM H23 H(CCCH) +A1LZM H24 H(CCCH) +A1LZM H25 H(CCCH) +A1LZM H26 H(CCCH) +A1LZM H27 H(CCHH) +A1LZM H28 H(CCHH) +A1LZM H29 H(CCHH) +A1LZM H30 H(CCHH) +A1LZM H31 H(CCHH) +A1LZM H32 H(CCHH) +A1LZM H71 H(C[5]C[5]2C) +A1LZM H72 H(C[5]C[5]2C) +A1LZM H73 H(C[5]C[5]2C) +A1LZM H33 H(CCCH) +A1LZM H34 H(CCCH) +A1LZM H35 H(CCHH) +A1LZM H36 H(CCHH) +A1LZM H37 H(CCHH) +A1LZM H38 H(CC[5]CH) +A1LZM H39 H(CC[5]CH) +A1LZM H40 H(CC[5]C) +A1LZM H43 H(CCCH) +A1LZM H44 H(CCCH) +A1LZM H45 H(CCHH) +A1LZM H46 H(CCHH) +A1LZM H47 H(CCHH) +A1LZM H48 H(CCHH) +A1LZM H49 H(CCHH) +A1LZM H50 H(CCHH) +A1LZM H51 H(C[5]C[5]2C) +A1LZM H52 H(CHHO) +A1LZM H53 H(CHHO) +A1LZM H54 H(CHHO) +A1LZM H55 H(CC[5a]C[5]) +A1LZM H56 H(CC[5a]C[5]) +A1LZM H57 H(CC[5a]C[5]) +A1LZM H58 H(CC[5]HH) +A1LZM H59 H(CC[5]HH) +A1LZM H60 H(CC[5]HH) +A1LZM H61 H(CC[5a]HH) +A1LZM H62 H(CC[5a]HH) +A1LZM H63 H(CC[5a]HH) +A1LZM H64 H(CC[5]HH) +A1LZM H65 H(CC[5]HH) +A1LZM H66 H(CC[5]HH) +A1LZM H67 H(CC[5a]HH) +A1LZM H68 H(CC[5a]HH) +A1LZM H69 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1LZM NB MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZM ND MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZM NA MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZM NC MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZM C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +A1LZM C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +A1LZM C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +A1LZM C4 C3 SINGLE n 1.506 0.0100 1.506 0.0100 +A1LZM C6 C5 SINGLE n 1.515 0.0200 1.515 0.0200 +A1LZM C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +A1LZM C12 C13 DOUBLE n 1.334 0.0100 1.334 0.0100 +A1LZM C12 C11 SINGLE n 1.501 0.0100 1.501 0.0100 +A1LZM C13 C14 SINGLE n 1.506 0.0100 1.506 0.0100 +A1LZM C13 C15 SINGLE n 1.510 0.0101 1.510 0.0101 +A1LZM C16 C17 SINGLE n 1.518 0.0200 1.518 0.0200 +A1LZM C16 C15 SINGLE n 1.515 0.0200 1.515 0.0200 +A1LZM C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +A1LZM C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +A1LZM C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +A1LZM C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +A1LZM C8 C10 SINGLE n 1.525 0.0200 1.525 0.0200 +A1LZM C8 C7 SINGLE n 1.516 0.0200 1.516 0.0200 +A1LZM C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +A1LZM NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +A1LZM NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +A1LZM ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +A1LZM ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +A1LZM C10 C11 SINGLE n 1.528 0.0100 1.528 0.0100 +A1LZM C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +A1LZM C1A CHA SINGLE n 1.381 0.0127 1.381 0.0127 +A1LZM C1A NA DOUBLE n 1.369 0.0152 1.369 0.0152 +A1LZM C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +A1LZM C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +A1LZM C1C C2C SINGLE n 1.515 0.0175 1.515 0.0175 +A1LZM C1C CHC DOUBLE n 1.385 0.0200 1.385 0.0200 +A1LZM C1C NC SINGLE n 1.321 0.0200 1.321 0.0200 +A1LZM C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +A1LZM C1D CHD DOUBLE n 1.411 0.0200 1.411 0.0200 +A1LZM C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +A1LZM C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +A1LZM C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +A1LZM C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +A1LZM C2C C3C SINGLE n 1.514 0.0115 1.514 0.0115 +A1LZM C2C CMC SINGLE n 1.524 0.0161 1.524 0.0161 +A1LZM C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +A1LZM C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +A1LZM C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +A1LZM C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +A1LZM C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +A1LZM C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +A1LZM C3C C4C SINGLE n 1.354 0.0200 1.354 0.0200 +A1LZM C3C CAC DOUBLE n 1.326 0.0139 1.326 0.0139 +A1LZM C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +A1LZM C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +A1LZM C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +A1LZM C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +A1LZM C4B CHC SINGLE n 1.440 0.0200 1.440 0.0200 +A1LZM C4C CHD SINGLE n 1.372 0.0200 1.372 0.0200 +A1LZM C4C NC DOUBLE n 1.386 0.0200 1.386 0.0200 +A1LZM C4D CHA DOUBLE n 1.461 0.0200 1.461 0.0200 +A1LZM CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +A1LZM CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +A1LZM CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +A1LZM CAC CBC SINGLE n 1.494 0.0100 1.494 0.0100 +A1LZM CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +A1LZM CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +A1LZM CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +A1LZM CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +A1LZM CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +A1LZM CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +A1LZM CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +A1LZM CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +A1LZM CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +A1LZM CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +A1LZM C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +A1LZM C1 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +A1LZM C2 H3 SINGLE n 1.085 0.0150 0.943 0.0155 +A1LZM C4 H4 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C4 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C4 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C6 H7 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZM C6 H8 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZM C12 H9 SINGLE n 1.085 0.0150 0.949 0.0200 +A1LZM C14 H10 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C14 H11 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C14 H12 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZM C16 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZM C16 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZM C17 H15 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZM C17 H16 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZM C18 H17 SINGLE n 1.092 0.0100 0.992 0.0164 +A1LZM C5 H18 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZM C5 H19 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZM C15 H20 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZM C15 H21 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZM C8 H22 SINGLE n 1.092 0.0100 0.994 0.0103 +A1LZM C10 H23 SINGLE n 1.092 0.0100 0.982 0.0192 +A1LZM C10 H24 SINGLE n 1.092 0.0100 0.982 0.0192 +A1LZM C11 H25 SINGLE n 1.092 0.0100 0.981 0.0200 +A1LZM C11 H26 SINGLE n 1.092 0.0100 0.981 0.0200 +A1LZM C19 H27 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C19 H28 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C19 H29 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C20 H30 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C20 H31 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C20 H32 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C2A H71 SINGLE n 1.092 0.0100 0.992 0.0161 +A1LZM C2C H72 SINGLE n 1.092 0.0100 0.988 0.0150 +A1LZM C3A H73 SINGLE n 1.092 0.0100 0.994 0.0103 +A1LZM C7 H33 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZM C7 H34 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZM C9 H35 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C9 H36 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM C9 H37 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZM CAA H38 SINGLE n 1.092 0.0100 0.985 0.0191 +A1LZM CAA H39 SINGLE n 1.092 0.0100 0.985 0.0191 +A1LZM CAC H40 SINGLE n 1.085 0.0150 0.953 0.0200 +A1LZM CBA H43 SINGLE n 1.092 0.0100 0.981 0.0172 +A1LZM CBA H44 SINGLE n 1.092 0.0100 0.981 0.0172 +A1LZM CBB H45 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZM CBB H46 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZM CBB H47 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZM CBC H48 SINGLE n 1.092 0.0100 0.968 0.0168 +A1LZM CBC H49 SINGLE n 1.092 0.0100 0.968 0.0168 +A1LZM CBC H50 SINGLE n 1.092 0.0100 0.968 0.0168 +A1LZM CBD H51 SINGLE n 1.092 0.0100 0.995 0.0100 +A1LZM CED H52 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZM CED H53 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZM CED H54 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZM CHB H55 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZM CHC H56 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZM CHD H57 SINGLE n 1.085 0.0150 0.953 0.0193 +A1LZM CMA H58 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZM CMA H59 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZM CMA H60 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZM CMB H61 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZM CMB H62 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZM CMB H63 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZM CMC H64 SINGLE n 1.092 0.0100 0.973 0.0142 +A1LZM CMC H65 SINGLE n 1.092 0.0100 0.973 0.0142 +A1LZM CMC H66 SINGLE n 1.092 0.0100 0.973 0.0142 +A1LZM CMD H67 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZM CMD H68 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZM CMD H69 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1LZM MG NB C1B 127.1020 5.0 +A1LZM MG NB C4B 127.1020 5.0 +A1LZM MG ND C1D 126.8340 5.0 +A1LZM MG ND C4D 126.8340 5.0 +A1LZM MG NA C1A 125.9545 5.0 +A1LZM MG NA C4A 125.9545 5.0 +A1LZM MG NC C1C 126.8525 5.0 +A1LZM MG NC C4C 126.8525 5.0 +A1LZM C2 C1 O2A 109.743 3.00 +A1LZM C2 C1 H1 109.744 1.70 +A1LZM C2 C1 H2 109.744 1.70 +A1LZM O2A C1 H1 109.337 1.50 +A1LZM O2A C1 H2 109.337 1.50 +A1LZM H1 C1 H2 108.530 1.50 +A1LZM C1 C2 C3 126.687 1.50 +A1LZM C1 C2 H3 116.859 3.00 +A1LZM C3 C2 H3 116.454 1.50 +A1LZM C3 C4 H4 109.593 1.50 +A1LZM C3 C4 H5 109.593 1.50 +A1LZM C3 C4 H6 109.593 1.50 +A1LZM H4 C4 H5 109.310 2.16 +A1LZM H4 C4 H6 109.310 2.16 +A1LZM H5 C4 H6 109.310 2.16 +A1LZM C5 C6 C7 113.945 2.56 +A1LZM C5 C6 H7 108.455 2.25 +A1LZM C5 C6 H8 108.455 2.25 +A1LZM C7 C6 H7 108.686 1.50 +A1LZM C7 C6 H8 108.686 1.50 +A1LZM H7 C6 H8 107.566 1.82 +A1LZM C13 C12 C11 128.138 1.50 +A1LZM C13 C12 H9 116.218 1.50 +A1LZM C11 C12 H9 115.645 2.32 +A1LZM C12 C13 C14 123.875 1.50 +A1LZM C12 C13 C15 121.019 1.50 +A1LZM C14 C13 C15 115.106 1.50 +A1LZM C13 C14 H10 109.593 1.50 +A1LZM C13 C14 H11 109.593 1.50 +A1LZM C13 C14 H12 109.593 1.50 +A1LZM H10 C14 H11 109.310 2.16 +A1LZM H10 C14 H12 109.310 2.16 +A1LZM H11 C14 H12 109.310 2.16 +A1LZM C17 C16 C15 113.945 2.56 +A1LZM C17 C16 H13 108.686 1.50 +A1LZM C17 C16 H14 108.686 1.50 +A1LZM C15 C16 H13 108.455 2.25 +A1LZM C15 C16 H14 108.455 2.25 +A1LZM H13 C16 H14 107.566 1.82 +A1LZM C16 C17 C18 115.401 1.50 +A1LZM C16 C17 H15 108.411 1.50 +A1LZM C16 C17 H16 108.411 1.50 +A1LZM C18 C17 H15 108.450 1.50 +A1LZM C18 C17 H16 108.450 1.50 +A1LZM H15 C17 H16 107.516 1.50 +A1LZM C17 C18 C19 111.499 3.00 +A1LZM C17 C18 C20 111.499 3.00 +A1LZM C17 C18 H17 107.743 1.50 +A1LZM C19 C18 C20 110.647 1.82 +A1LZM C19 C18 H17 107.962 1.81 +A1LZM C20 C18 H17 107.962 1.81 +A1LZM C2 C3 C4 123.136 3.00 +A1LZM C2 C3 C5 121.464 3.00 +A1LZM C4 C3 C5 115.400 1.50 +A1LZM C6 C5 C3 113.665 2.18 +A1LZM C6 C5 H18 108.443 1.50 +A1LZM C6 C5 H19 108.443 1.50 +A1LZM C3 C5 H18 108.787 1.50 +A1LZM C3 C5 H19 108.787 1.50 +A1LZM H18 C5 H19 107.670 1.50 +A1LZM C13 C15 C16 113.665 2.18 +A1LZM C13 C15 H20 108.787 1.50 +A1LZM C13 C15 H21 108.787 1.50 +A1LZM C16 C15 H20 108.443 1.50 +A1LZM C16 C15 H21 108.443 1.50 +A1LZM H20 C15 H21 107.670 1.50 +A1LZM C10 C8 C7 112.181 3.00 +A1LZM C10 C8 C9 111.582 1.50 +A1LZM C10 C8 H22 106.964 2.50 +A1LZM C7 C8 C9 111.582 1.50 +A1LZM C7 C8 H22 106.964 2.50 +A1LZM C9 C8 H22 108.047 1.59 +A1LZM C1B NB C4B 105.796 3.00 +A1LZM C1D ND C4D 106.332 3.00 +A1LZM C8 C10 C11 114.547 3.00 +A1LZM C8 C10 H23 108.535 1.50 +A1LZM C8 C10 H24 108.535 1.50 +A1LZM C11 C10 H23 108.517 1.50 +A1LZM C11 C10 H24 108.517 1.50 +A1LZM H23 C10 H24 107.516 1.50 +A1LZM C12 C11 C10 111.944 1.50 +A1LZM C12 C11 H25 109.189 1.50 +A1LZM C12 C11 H26 109.189 1.50 +A1LZM C10 C11 H25 108.970 1.50 +A1LZM C10 C11 H26 108.970 1.50 +A1LZM H25 C11 H26 107.682 2.95 +A1LZM C18 C19 H27 109.527 1.50 +A1LZM C18 C19 H28 109.527 1.50 +A1LZM C18 C19 H29 109.527 1.50 +A1LZM H27 C19 H28 109.390 1.50 +A1LZM H27 C19 H29 109.390 1.50 +A1LZM H28 C19 H29 109.390 1.50 +A1LZM C2A C1A CHA 125.976 1.50 +A1LZM C2A C1A NA 113.172 1.50 +A1LZM CHA C1A NA 120.852 1.50 +A1LZM NB C1B C2B 109.291 1.50 +A1LZM NB C1B CHB 122.477 3.00 +A1LZM C2B C1B CHB 128.232 3.00 +A1LZM C2C C1C CHC 124.120 3.00 +A1LZM C2C C1C NC 111.891 2.95 +A1LZM CHC C1C NC 123.989 3.00 +A1LZM ND C1D C2D 109.090 1.50 +A1LZM ND C1D CHD 122.578 3.00 +A1LZM C2D C1D CHD 128.332 3.00 +A1LZM C18 C20 H30 109.527 1.50 +A1LZM C18 C20 H31 109.527 1.50 +A1LZM C18 C20 H32 109.527 1.50 +A1LZM H30 C20 H31 109.390 1.50 +A1LZM H30 C20 H32 109.390 1.50 +A1LZM H31 C20 H32 109.390 1.50 +A1LZM C1A C2A C3A 101.706 1.50 +A1LZM C1A C2A CAA 112.476 3.00 +A1LZM C1A C2A H71 110.823 3.00 +A1LZM C3A C2A CAA 112.326 3.00 +A1LZM C3A C2A H71 110.493 3.00 +A1LZM CAA C2A H71 108.352 2.14 +A1LZM C1B C2B C3B 108.186 3.00 +A1LZM C1B C2B CMB 125.622 1.50 +A1LZM C3B C2B CMB 126.192 1.55 +A1LZM C1C C2C C3C 102.847 3.00 +A1LZM C1C C2C CMC 111.549 3.00 +A1LZM C1C C2C H72 110.329 2.81 +A1LZM C3C C2C CMC 113.457 1.50 +A1LZM C3C C2C H72 109.724 1.50 +A1LZM CMC C2C H72 106.679 3.00 +A1LZM C1D C2D C3D 107.688 3.00 +A1LZM C1D C2D CMD 126.278 3.00 +A1LZM C3D C2D CMD 126.034 2.54 +A1LZM C2A C3A C4A 101.953 1.50 +A1LZM C2A C3A CMA 112.414 1.50 +A1LZM C2A C3A H73 110.907 3.00 +A1LZM C4A C3A CMA 112.951 1.50 +A1LZM C4A C3A H73 110.632 3.00 +A1LZM CMA C3A H73 106.927 3.00 +A1LZM C2B C3B C4B 107.432 3.00 +A1LZM C2B C3B CAB 128.774 3.00 +A1LZM C4B C3B CAB 123.794 3.00 +A1LZM C2C C3C C4C 109.445 3.00 +A1LZM C2C C3C CAC 124.884 3.00 +A1LZM C4C C3C CAC 125.671 3.00 +A1LZM C2D C3D C4D 108.166 3.00 +A1LZM C2D C3D CAD 143.238 2.44 +A1LZM C4D C3D CAD 108.596 3.00 +A1LZM C3A C4A CHB 122.183 2.05 +A1LZM C3A C4A NA 113.574 1.50 +A1LZM CHB C4A NA 124.242 1.50 +A1LZM NB C4B C3B 109.294 2.29 +A1LZM NB C4B CHC 121.757 3.00 +A1LZM C3B C4B CHC 128.949 3.00 +A1LZM C3C C4C CHD 129.498 3.00 +A1LZM C3C C4C NC 108.072 3.00 +A1LZM CHD C4C NC 122.430 1.50 +A1LZM ND C4D C3D 108.723 3.00 +A1LZM ND C4D CHA 138.344 3.00 +A1LZM C3D C4D CHA 112.932 3.00 +A1LZM C6 C7 C8 113.555 1.50 +A1LZM C6 C7 H33 108.411 1.50 +A1LZM C6 C7 H34 108.411 1.50 +A1LZM C8 C7 H33 108.535 1.50 +A1LZM C8 C7 H34 108.535 1.50 +A1LZM H33 C7 H34 107.516 1.50 +A1LZM C8 C9 H35 109.709 1.50 +A1LZM C8 C9 H36 109.709 1.50 +A1LZM C8 C9 H37 109.709 1.50 +A1LZM H35 C9 H36 109.390 1.50 +A1LZM H35 C9 H37 109.390 1.50 +A1LZM H36 C9 H37 109.390 1.50 +A1LZM C2A CAA CBA 114.776 1.50 +A1LZM C2A CAA H38 108.647 1.50 +A1LZM C2A CAA H39 108.647 1.50 +A1LZM CBA CAA H38 108.901 1.50 +A1LZM CBA CAA H39 108.901 1.50 +A1LZM H38 CAA H39 107.711 1.50 +A1LZM C3B CAB CBB 119.704 1.52 +A1LZM C3B CAB OBB 120.779 1.85 +A1LZM CBB CAB OBB 119.517 1.72 +A1LZM C3C CAC CBC 126.382 3.00 +A1LZM C3C CAC H40 116.791 1.75 +A1LZM CBC CAC H40 116.828 1.50 +A1LZM C3D CAD CBD 106.575 1.50 +A1LZM C3D CAD OBD 130.496 1.50 +A1LZM CBD CAD OBD 122.928 1.50 +A1LZM CAA CBA CGA 112.753 3.00 +A1LZM CAA CBA H43 108.907 1.50 +A1LZM CAA CBA H44 108.907 1.50 +A1LZM CGA CBA H43 108.908 1.50 +A1LZM CGA CBA H44 108.908 1.50 +A1LZM H43 CBA H44 107.539 1.50 +A1LZM CAB CBB H45 109.479 1.50 +A1LZM CAB CBB H46 109.479 1.50 +A1LZM CAB CBB H47 109.479 1.50 +A1LZM H45 CBB H46 109.388 2.41 +A1LZM H45 CBB H47 109.388 2.41 +A1LZM H46 CBB H47 109.388 2.41 +A1LZM CAC CBC H48 109.956 3.00 +A1LZM CAC CBC H49 109.956 3.00 +A1LZM CAC CBC H50 109.956 3.00 +A1LZM H48 CBC H49 109.050 3.00 +A1LZM H48 CBC H50 109.050 3.00 +A1LZM H49 CBC H50 109.050 3.00 +A1LZM CAD CBD CGD 108.936 3.00 +A1LZM CAD CBD CHA 104.366 1.50 +A1LZM CAD CBD H51 112.478 3.00 +A1LZM CGD CBD CHA 112.379 1.50 +A1LZM CGD CBD H51 108.997 2.84 +A1LZM CHA CBD H51 109.659 1.50 +A1LZM O2D CED H52 109.385 1.50 +A1LZM O2D CED H53 109.385 1.50 +A1LZM O2D CED H54 109.385 1.50 +A1LZM H52 CED H53 109.526 2.98 +A1LZM H52 CED H54 109.526 2.98 +A1LZM H53 CED H54 109.526 2.98 +A1LZM CBA CGA O1A 125.336 1.50 +A1LZM CBA CGA O2A 111.652 1.50 +A1LZM O1A CGA O2A 123.012 1.56 +A1LZM CBD CGD O1D 124.250 1.50 +A1LZM CBD CGD O2D 112.094 1.50 +A1LZM O1D CGD O2D 123.655 1.75 +A1LZM C1A CHA C4D 128.223 3.00 +A1LZM C1A CHA CBD 126.054 1.50 +A1LZM C4D CHA CBD 105.724 1.50 +A1LZM C1B CHB C4A 126.280 3.00 +A1LZM C1B CHB H55 116.999 3.00 +A1LZM C4A CHB H55 116.721 1.50 +A1LZM C1C CHC C4B 126.280 3.00 +A1LZM C1C CHC H56 116.721 1.50 +A1LZM C4B CHC H56 116.999 3.00 +A1LZM C1D CHD C4C 127.798 1.50 +A1LZM C1D CHD H57 115.960 3.00 +A1LZM C4C CHD H57 116.242 1.50 +A1LZM C3A CMA H58 109.886 1.50 +A1LZM C3A CMA H59 109.886 1.50 +A1LZM C3A CMA H60 109.886 1.50 +A1LZM H58 CMA H59 109.374 2.18 +A1LZM H58 CMA H60 109.374 2.18 +A1LZM H59 CMA H60 109.374 2.18 +A1LZM C2B CMB H61 109.572 1.50 +A1LZM C2B CMB H62 109.572 1.50 +A1LZM C2B CMB H63 109.572 1.50 +A1LZM H61 CMB H62 109.322 1.87 +A1LZM H61 CMB H63 109.322 1.87 +A1LZM H62 CMB H63 109.322 1.87 +A1LZM C2C CMC H64 109.000 3.00 +A1LZM C2C CMC H65 109.000 3.00 +A1LZM C2C CMC H66 109.000 3.00 +A1LZM H64 CMC H65 109.374 2.18 +A1LZM H64 CMC H66 109.374 2.18 +A1LZM H65 CMC H66 109.374 2.18 +A1LZM C2D CMD H67 109.553 1.50 +A1LZM C2D CMD H68 109.553 1.50 +A1LZM C2D CMD H69 109.553 1.50 +A1LZM H67 CMD H68 109.464 1.50 +A1LZM H67 CMD H69 109.464 1.50 +A1LZM H68 CMD H69 109.464 1.50 +A1LZM C1A NA C4A 108.091 1.50 +A1LZM C1C NC C4C 106.295 3.00 +A1LZM C1 O2A CGA 116.186 3.00 +A1LZM CED O2D CGD 116.110 1.50 +A1LZM NB MG ND 180.0 5.0 +A1LZM NB MG NA 90.0 5.0 +A1LZM NB MG NC 90.0 5.0 +A1LZM ND MG NA 90.0 5.0 +A1LZM ND MG NC 90.0 5.0 +A1LZM NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A1LZM sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +A1LZM sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +A1LZM sp2_sp3_3 C2 C3 C5 C6 120.000 20.0 6 +A1LZM sp3_sp3_1 C11 C10 C8 C7 180.000 10.0 3 +A1LZM sp3_sp3_2 C6 C7 C8 C10 180.000 10.0 3 +A1LZM sp3_sp3_3 C10 C8 C9 H35 180.000 10.0 3 +A1LZM const_0 CHB C1B NB C4B 180.000 0.0 1 +A1LZM const_1 CHC C4B NB C1B 180.000 0.0 1 +A1LZM const_2 CHD C1D ND C4D 180.000 0.0 1 +A1LZM const_3 C3D C4D ND C1D 0.000 0.0 1 +A1LZM sp3_sp3_4 C8 C10 C11 C12 180.000 10.0 3 +A1LZM sp2_sp3_4 CHA C1A C2A CAA -60.000 20.0 6 +A1LZM sp2_sp2_1 C2A C1A CHA C4D 0.000 5.0 2 +A1LZM sp2_sp2_2 C2A C1A NA C4A 0.000 5.0 1 +A1LZM sp2_sp2_3 C1 C2 C3 C4 0.000 5.0 2 +A1LZM const_4 CHB C1B C2B CMB 0.000 0.0 1 +A1LZM sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +A1LZM sp2_sp3_5 CHC C1C C2C CMC -60.000 20.0 6 +A1LZM sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +A1LZM sp2_sp2_6 CHC C1C NC C4C 180.000 5.0 1 +A1LZM const_5 CHD C1D C2D CMD 0.000 0.0 1 +A1LZM sp2_sp2_7 ND C1D CHD C4C 0.000 5.0 2 +A1LZM sp3_sp3_5 CAA C2A C3A CMA -60.000 10.0 3 +A1LZM sp3_sp3_6 C1A C2A CAA CBA 180.000 10.0 3 +A1LZM const_6 CMB C2B C3B CAB 0.000 0.0 1 +A1LZM sp2_sp3_6 C1B C2B CMB H61 150.000 20.0 6 +A1LZM sp2_sp3_7 CAC C3C C2C CMC -60.000 20.0 6 +A1LZM sp3_sp3_7 C1C C2C CMC H64 180.000 10.0 3 +A1LZM const_7 CMD C2D C3D C4D 180.000 0.0 1 +A1LZM sp2_sp3_8 C1D C2D CMD H67 150.000 20.0 6 +A1LZM sp2_sp3_9 CHB C4A C3A CMA -60.000 20.0 6 +A1LZM sp3_sp3_8 C2A C3A CMA H58 180.000 10.0 3 +A1LZM const_8 CAB C3B C4B CHC 0.000 0.0 1 +A1LZM sp2_sp2_8 C2B C3B CAB CBB 180.000 5.0 2 +A1LZM sp2_sp3_10 C2 C3 C4 H4 0.000 20.0 6 +A1LZM sp2_sp2_9 CAC C3C C4C CHD 0.000 5.0 1 +A1LZM sp2_sp2_10 C2C C3C CAC CBC 180.000 5.0 2 +A1LZM const_9 C2D C3D C4D ND 0.000 0.0 1 +A1LZM sp2_sp2_11 C2D C3D CAD OBD 0.000 5.0 1 +A1LZM sp2_sp2_12 C3A C4A CHB C1B 180.000 5.0 2 +A1LZM sp2_sp2_13 CHB C4A NA C1A 180.000 5.0 1 +A1LZM sp2_sp2_14 NB C4B CHC C1C 0.000 5.0 2 +A1LZM sp2_sp2_15 C3C C4C CHD C1D 180.000 5.0 2 +A1LZM sp2_sp2_16 CHD C4C NC C1C 180.000 5.0 1 +A1LZM sp2_sp2_17 ND C4D CHA C1A 0.000 5.0 1 +A1LZM sp3_sp3_9 C2A CAA CBA CGA 180.000 10.0 3 +A1LZM sp2_sp3_11 OBB CAB CBB H45 180.000 20.0 6 +A1LZM sp3_sp3_10 C3 C5 C6 C7 180.000 10.0 3 +A1LZM sp3_sp3_11 C5 C6 C7 C8 180.000 10.0 3 +A1LZM sp2_sp3_12 C3C CAC CBC H48 0.000 20.0 6 +A1LZM sp2_sp3_13 OBD CAD CBD CGD -60.000 20.0 6 +A1LZM sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 +A1LZM sp2_sp3_15 O1D CGD CBD CAD 0.000 20.0 6 +A1LZM sp2_sp3_16 C1A CHA CBD CGD -60.000 20.0 6 +A1LZM sp2_sp3_17 H52 CED O2D CGD -60.000 20.0 3 +A1LZM sp2_sp2_18 CBA CGA O2A C1 180.000 5.0 2 +A1LZM sp2_sp2_19 O1D CGD O2D CED 0.000 5.0 2 +A1LZM sp2_sp3_18 C13 C12 C11 C10 120.000 20.0 6 +A1LZM sp2_sp2_20 C11 C12 C13 C14 0.000 5.0 2 +A1LZM sp2_sp3_19 C12 C13 C15 C16 120.000 20.0 6 +A1LZM sp2_sp3_20 C12 C13 C14 H10 0.000 20.0 6 +A1LZM sp3_sp3_12 C13 C15 C16 C17 180.000 10.0 3 +A1LZM sp3_sp3_13 C15 C16 C17 C18 180.000 10.0 3 +A1LZM sp3_sp3_14 C16 C17 C18 C19 -60.000 10.0 3 +A1LZM sp3_sp3_15 C17 C18 C19 H27 180.000 10.0 3 +A1LZM sp3_sp3_16 C17 C18 C20 H30 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +A1LZM chir_1 C18 C17 C19 C20 both +A1LZM chir_2 C8 C10 C7 C9 positive +A1LZM chir_3 C2A C1A C3A CAA positive +A1LZM chir_4 C2C C1C C3C CMC negative +A1LZM chir_5 C3A C4A C2A CMA positive +A1LZM chir_6 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A1LZM plan-21 MG 0.060 +A1LZM plan-21 NB 0.060 +A1LZM plan-21 C1B 0.060 +A1LZM plan-21 C4B 0.060 +A1LZM plan-22 MG 0.060 +A1LZM plan-22 ND 0.060 +A1LZM plan-22 C1D 0.060 +A1LZM plan-22 C4D 0.060 +A1LZM plan-23 MG 0.060 +A1LZM plan-23 NA 0.060 +A1LZM plan-23 C1A 0.060 +A1LZM plan-23 C4A 0.060 +A1LZM plan-24 MG 0.060 +A1LZM plan-24 NC 0.060 +A1LZM plan-24 C1C 0.060 +A1LZM plan-24 C4C 0.060 +A1LZM plan-1 C1B 0.020 +A1LZM plan-1 C2B 0.020 +A1LZM plan-1 C3B 0.020 +A1LZM plan-1 C4B 0.020 +A1LZM plan-1 CAB 0.020 +A1LZM plan-1 CHB 0.020 +A1LZM plan-1 CHC 0.020 +A1LZM plan-1 CMB 0.020 +A1LZM plan-1 NB 0.020 +A1LZM plan-2 C1D 0.020 +A1LZM plan-2 C2D 0.020 +A1LZM plan-2 C3D 0.020 +A1LZM plan-2 C4D 0.020 +A1LZM plan-2 CAD 0.020 +A1LZM plan-2 CHA 0.020 +A1LZM plan-2 CHD 0.020 +A1LZM plan-2 CMD 0.020 +A1LZM plan-2 ND 0.020 +A1LZM plan-3 C1 0.020 +A1LZM plan-3 C2 0.020 +A1LZM plan-3 C3 0.020 +A1LZM plan-3 H3 0.020 +A1LZM plan-4 C11 0.020 +A1LZM plan-4 C12 0.020 +A1LZM plan-4 C13 0.020 +A1LZM plan-4 H9 0.020 +A1LZM plan-5 C12 0.020 +A1LZM plan-5 C13 0.020 +A1LZM plan-5 C14 0.020 +A1LZM plan-5 C15 0.020 +A1LZM plan-6 C2 0.020 +A1LZM plan-6 C3 0.020 +A1LZM plan-6 C4 0.020 +A1LZM plan-6 C5 0.020 +A1LZM plan-7 C1A 0.020 +A1LZM plan-7 C2A 0.020 +A1LZM plan-7 CHA 0.020 +A1LZM plan-7 NA 0.020 +A1LZM plan-8 C1C 0.020 +A1LZM plan-8 C2C 0.020 +A1LZM plan-8 CHC 0.020 +A1LZM plan-8 NC 0.020 +A1LZM plan-9 C2C 0.020 +A1LZM plan-9 C3C 0.020 +A1LZM plan-9 C4C 0.020 +A1LZM plan-9 CAC 0.020 +A1LZM plan-10 C3A 0.020 +A1LZM plan-10 C4A 0.020 +A1LZM plan-10 CHB 0.020 +A1LZM plan-10 NA 0.020 +A1LZM plan-11 C3C 0.020 +A1LZM plan-11 C4C 0.020 +A1LZM plan-11 CHD 0.020 +A1LZM plan-11 NC 0.020 +A1LZM plan-12 C3B 0.020 +A1LZM plan-12 CAB 0.020 +A1LZM plan-12 CBB 0.020 +A1LZM plan-12 OBB 0.020 +A1LZM plan-13 C3C 0.020 +A1LZM plan-13 CAC 0.020 +A1LZM plan-13 CBC 0.020 +A1LZM plan-13 H40 0.020 +A1LZM plan-14 C3D 0.020 +A1LZM plan-14 CAD 0.020 +A1LZM plan-14 CBD 0.020 +A1LZM plan-14 OBD 0.020 +A1LZM plan-15 CBA 0.020 +A1LZM plan-15 CGA 0.020 +A1LZM plan-15 O1A 0.020 +A1LZM plan-15 O2A 0.020 +A1LZM plan-16 CBD 0.020 +A1LZM plan-16 CGD 0.020 +A1LZM plan-16 O1D 0.020 +A1LZM plan-16 O2D 0.020 +A1LZM plan-17 C1A 0.020 +A1LZM plan-17 C4D 0.020 +A1LZM plan-17 CBD 0.020 +A1LZM plan-17 CHA 0.020 +A1LZM plan-18 C1B 0.020 +A1LZM plan-18 C4A 0.020 +A1LZM plan-18 CHB 0.020 +A1LZM plan-18 H55 0.020 +A1LZM plan-19 C1C 0.020 +A1LZM plan-19 C4B 0.020 +A1LZM plan-19 CHC 0.020 +A1LZM plan-19 H56 0.020 +A1LZM plan-20 C1D 0.020 +A1LZM plan-20 C4C 0.020 +A1LZM plan-20 CHD 0.020 +A1LZM plan-20 H57 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1LZM ring-1 NB YES +A1LZM ring-1 C1B YES +A1LZM ring-1 C2B YES +A1LZM ring-1 C3B YES +A1LZM ring-1 C4B YES +A1LZM ring-2 ND YES +A1LZM ring-2 C1D YES +A1LZM ring-2 C2D YES +A1LZM ring-2 C3D YES +A1LZM ring-2 C4D YES +A1LZM ring-3 C1A NO +A1LZM ring-3 C2A NO +A1LZM ring-3 C3A NO +A1LZM ring-3 C4A NO +A1LZM ring-3 NA NO +A1LZM ring-4 C1C NO +A1LZM ring-4 C2C NO +A1LZM ring-4 C3C NO +A1LZM ring-4 C4C NO +A1LZM ring-4 NC NO +A1LZM ring-5 C3D NO +A1LZM ring-5 C4D NO +A1LZM ring-5 CAD NO +A1LZM ring-5 CBD NO +A1LZM ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1LZM acedrg 311 'dictionary generator' +A1LZM 'acedrg_database' 12 'data source' +A1LZM rdkit 2019.09.1 'Chemoinformatics tool' +A1LZM servalcat 0.4.93 'optimization tool' +A1LZM metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A1LZQ.cif b/a/A1LZQ.cif new file mode 100644 index 0000000000..666c6279fc --- /dev/null +++ b/a/A1LZQ.cif @@ -0,0 +1,980 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +A1LZQ A1LZQ "Trans-Geranyl 8-vinyl-bacteriochlorophyll B" NON-POLYMER 135 65 . + +data_comp_A1LZQ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +A1LZQ MG MG MG MG 2.00 -5.077 1.206 -3.613 +A1LZQ NB NB N NRD5 -1 -5.303 -0.387 -5.030 +A1LZQ ND ND N NRD5 -1 -4.883 2.717 -2.286 +A1LZQ C1A C1A C CR5 0 -3.613 0.057 -0.938 +A1LZQ C1B C1B C CR5 0 -4.891 -1.671 -4.871 +A1LZQ C1C C1C C CR5 0 -6.624 2.224 -6.075 +A1LZQ C1D C1D C CR5 0 -5.307 4.036 -2.313 +A1LZQ C2A C2A C CH1 0 -2.984 -1.169 -0.293 +A1LZQ C2B C2B C CR5 0 -5.352 -2.441 -5.940 +A1LZQ C2C C2C C CH1 0 -7.332 3.404 -6.727 +A1LZQ C2D C2D C CR5 0 -5.048 4.624 -1.055 +A1LZQ C3A C3A C CH1 0 -2.747 -2.074 -1.547 +A1LZQ C3B C3B C CR5 0 -6.138 -1.608 -6.787 +A1LZQ C3C C3C C CH1 0 -6.729 4.597 -5.938 +A1LZQ C3D C3D C CR55 0 -4.428 3.618 -0.265 +A1LZQ C4A C4A C CR5 0 -3.686 -1.437 -2.566 +A1LZQ C4B C4B C CR5 0 -6.030 -0.311 -6.214 +A1LZQ C4C C4C C CR5 0 -6.209 3.915 -4.682 +A1LZQ C4D C4D C CR55 0 -4.343 2.476 -1.047 +A1LZQ CAA CAA C CH2 0 -3.861 -1.794 0.815 +A1LZQ CAB CAB C C 0 -6.817 -1.842 -8.076 +A1LZQ CAC CAC C C1 0 -5.620 5.325 -6.654 +A1LZQ CAD CAD C CR5 0 -3.863 3.314 1.053 +A1LZQ CBA CBA C CH2 0 -3.171 -2.794 1.750 +A1LZQ CBB CBB C CH3 0 -6.266 -2.794 -9.100 +A1LZQ CBC CBC C C2 0 -5.508 6.612 -6.829 +A1LZQ CBD CBD C CH1 0 -3.271 1.851 0.963 +A1LZQ CED CED C CH3 0 0.046 2.099 2.656 +A1LZQ CGA CGA C C 0 -2.110 -2.201 2.638 +A1LZQ CGD CGD C C 0 -1.760 1.962 1.077 +A1LZQ CHA CHA C CR5 0 -3.741 1.332 -0.389 +A1LZQ CHB CHB C C1 0 -4.092 -2.110 -3.735 +A1LZQ CHC CHC C C1 0 -6.602 0.950 -6.675 +A1LZQ CHD CHD C C1 0 -5.913 4.591 -3.495 +A1LZQ CMA CMA C CH3 0 -1.286 -2.110 -2.010 +A1LZQ CMB CMB C CH3 0 -5.147 -3.924 -6.094 +A1LZQ CMC CMC C CH3 0 -8.851 3.286 -6.708 +A1LZQ CMD CMD C CH3 0 -5.334 6.020 -0.608 +A1LZQ NA NA N NRD5 0 -4.058 -0.187 -2.222 +A1LZQ NC NC N NRD5 0 -6.060 2.567 -4.877 +A1LZQ O1A O1A O O 0 -2.330 -1.564 3.644 +A1LZQ O1D O1D O O 0 -1.022 2.058 0.132 +A1LZQ O2A O2A O O 0 -0.867 -2.477 2.173 +A1LZQ O2D O2D O O 0 -1.369 1.957 2.363 +A1LZQ OBB OBB O O 0 -7.915 -1.340 -8.306 +A1LZQ OBD OBD O O 0 -3.794 3.997 2.065 +A1LZQ C1 C1 C CH2 0 0.358 -1.941 2.742 +A1LZQ C2 C2 C C1 0 0.780 -2.700 3.963 +A1LZQ C3 C3 C C 0 1.385 -3.894 4.064 +A1LZQ C4 C4 C CH2 0 1.802 -4.382 5.442 +A1LZQ C5 C5 C CH2 0 3.146 -3.842 5.951 +A1LZQ C6 C6 C CH2 0 4.404 -4.663 5.569 +A1LZQ C7 C7 C CH1 0 5.797 -4.042 5.901 +A1LZQ C8 C8 C CH2 0 6.159 -2.712 5.154 +A1LZQ C9 C9 C CH2 0 7.583 -2.590 4.604 +A1LZQ C10 C10 C C1 0 7.821 -1.281 3.893 +A1LZQ C11 C11 C C 0 8.478 -0.995 2.752 +A1LZQ C12 C12 C CH2 0 8.476 0.425 2.212 +A1LZQ C13 C13 C CH2 0 9.596 1.314 2.753 +A1LZQ C14 C14 C CH2 0 9.643 2.777 2.225 +A1LZQ C15 C15 C CH1 0 9.298 3.942 3.192 +A1LZQ C16 C16 C CH3 0 7.853 3.904 3.743 +A1LZQ C17 C17 C CH3 0 1.693 -4.858 2.937 +A1LZQ C18 C18 C CH3 0 6.077 -3.957 7.427 +A1LZQ C19 C19 C CH3 0 9.274 -1.976 1.914 +A1LZQ C20 C20 C CH3 0 10.325 4.141 4.332 +A1LZQ H33 H33 H H 0 -2.123 -0.893 0.116 +A1LZQ H34 H34 H H 0 -7.068 3.485 -7.683 +A1LZQ H35 H35 H H 0 -3.006 -3.021 -1.388 +A1LZQ H36 H36 H H 0 -7.445 5.239 -5.694 +A1LZQ H1 H1 H H 0 -4.629 -2.245 0.390 +A1LZQ H2 H2 H H 0 -4.225 -1.063 1.365 +A1LZQ H3 H3 H H 0 -4.922 4.794 -7.015 +A1LZQ H5 H5 H H 0 -2.771 -3.511 1.210 +A1LZQ H6 H6 H H 0 -3.854 -3.210 2.318 +A1LZQ H7 H7 H H 0 -5.306 -2.856 -9.002 +A1LZQ H8 H8 H H 0 -6.478 -2.472 -9.987 +A1LZQ H9 H9 H H 0 -6.659 -3.668 -8.973 +A1LZQ H10 H10 H H 0 -4.760 6.962 -7.301 +A1LZQ H11 H11 H H 0 -6.170 7.206 -6.487 +A1LZQ H12 H12 H H 0 -3.612 1.258 1.686 +A1LZQ H13 H13 H H 0 0.534 1.365 2.248 +A1LZQ H14 H14 H H 0 0.179 2.083 3.617 +A1LZQ H15 H15 H H 0 0.367 2.942 2.298 +A1LZQ H16 H16 H H 0 -3.783 -2.998 -3.813 +A1LZQ H17 H17 H H 0 -6.998 0.896 -7.530 +A1LZQ H18 H18 H H 0 -6.132 5.509 -3.465 +A1LZQ H19 H19 H H 0 -1.203 -2.688 -2.791 +A1LZQ H20 H20 H H 0 -0.718 -2.456 -1.296 +A1LZQ H21 H21 H H 0 -0.990 -1.211 -2.248 +A1LZQ H22 H22 H H 0 -5.910 -4.313 -6.550 +A1LZQ H23 H23 H H 0 -5.061 -4.341 -5.223 +A1LZQ H24 H24 H H 0 -4.343 -4.090 -6.612 +A1LZQ H25 H25 H H 0 -9.250 4.080 -7.112 +A1LZQ H26 H26 H H 0 -9.167 3.201 -5.789 +A1LZQ H27 H27 H H 0 -9.127 2.500 -7.214 +A1LZQ H28 H28 H H 0 -5.478 6.030 0.353 +A1LZQ H29 H29 H H 0 -6.131 6.348 -1.058 +A1LZQ H30 H30 H H 0 -4.580 6.592 -0.828 +A1LZQ H31 H31 H H 0 0.217 -0.999 2.979 +A1LZQ H37 H37 H H 0 1.070 -1.981 2.067 +A1LZQ H38 H38 H H 0 0.581 -2.254 4.771 +A1LZQ H39 H39 H H 0 1.840 -5.359 5.441 +A1LZQ H40 H40 H H 0 1.113 -4.126 6.087 +A1LZQ H41 H41 H H 0 3.090 -3.791 6.930 +A1LZQ H42 H42 H H 0 3.249 -2.925 5.617 +A1LZQ H43 H43 H H 0 4.374 -4.830 4.601 +A1LZQ H44 H44 H H 0 4.342 -5.538 6.013 +A1LZQ H45 H45 H H 0 6.426 -4.720 5.536 +A1LZQ H46 H46 H H 0 6.001 -1.955 5.763 +A1LZQ H47 H47 H H 0 5.537 -2.603 4.399 +A1LZQ H48 H48 H H 0 7.745 -3.335 3.990 +A1LZQ H49 H49 H H 0 8.220 -2.673 5.345 +A1LZQ H50 H50 H H 0 7.453 -0.532 4.356 +A1LZQ H51 H51 H H 0 7.621 0.845 2.429 +A1LZQ H52 H52 H H 0 8.547 0.401 1.237 +A1LZQ H53 H53 H H 0 10.449 0.880 2.533 +A1LZQ H54 H54 H H 0 9.522 1.319 3.733 +A1LZQ H55 H55 H H 0 9.038 2.844 1.454 +A1LZQ H56 H56 H H 0 10.550 2.935 1.881 +A1LZQ H57 H57 H H 0 9.348 4.770 2.647 +A1LZQ H58 H58 H H 0 7.673 4.715 4.249 +A1LZQ H59 H59 H H 0 7.742 3.133 4.325 +A1LZQ H60 H60 H H 0 7.224 3.841 3.004 +A1LZQ H61 H61 H H 0 1.359 -4.517 2.096 +A1LZQ H62 H62 H H 0 1.273 -5.714 3.116 +A1LZQ H63 H63 H H 0 2.652 -4.983 2.868 +A1LZQ H64 H64 H H 0 6.995 -3.670 7.577 +A1LZQ H65 H65 H H 0 5.945 -4.829 7.835 +A1LZQ H66 H66 H H 0 5.473 -3.316 7.837 +A1LZQ H67 H67 H H 0 9.354 -2.826 2.368 +A1LZQ H68 H68 H H 0 10.164 -1.625 1.754 +A1LZQ H69 H69 H H 0 8.829 -2.112 1.064 +A1LZQ H70 H70 H H 0 11.214 4.249 3.953 +A1LZQ H71 H71 H H 0 10.317 3.367 4.921 +A1LZQ H72 H72 H H 0 10.098 4.937 4.844 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +A1LZQ NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +A1LZQ ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +A1LZQ C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +A1LZQ C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +A1LZQ C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|H<1>,2|C<3>} +A1LZQ C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +A1LZQ C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +A1LZQ C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +A1LZQ C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +A1LZQ C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +A1LZQ C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +A1LZQ C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +A1LZQ C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCH)(H){1|C<3>} +A1LZQ C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +A1LZQ C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +A1LZQ C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +A1LZQ C4C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +A1LZQ C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +A1LZQ CAA C(C[5]C[5]2H)(CCHH)(H)2 +A1LZQ CAB C(C[5a]C[5a]2)(CH3)(O) +A1LZQ CAC C(C[5]C[5]2H)(CHH)(H) +A1LZQ CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +A1LZQ CBA C(CC[5]HH)(COO)(H)2 +A1LZQ CBB C(CC[5a]O)(H)3 +A1LZQ CBC C(CC[5]H)(H)2 +A1LZQ CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +A1LZQ CED C(OC)(H)3 +A1LZQ CGA C(CCHH)(OC)(O) +A1LZQ CGD C(C[5]C[5]2H)(OC)(O) +A1LZQ CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +A1LZQ CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZQ CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZQ CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +A1LZQ CMA C(C[5]C[5]2H)(H)3 +A1LZQ CMB C(C[5a]C[5a]2)(H)3 +A1LZQ CMC C(C[5]C[5]2H)(H)3 +A1LZQ CMD C(C[5a]C[5,5a]C[5a])(H)3 +A1LZQ NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +A1LZQ NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>,2|H<1>} +A1LZQ O1A O(CCO) +A1LZQ O1D O(CC[5]O) +A1LZQ O2A O(CCHH)(CCO) +A1LZQ O2D O(CC[5]O)(CH3) +A1LZQ OBB O(CC[5a]C) +A1LZQ OBD O(C[5]C[5,5a]C[5]) +A1LZQ C1 C(CCH)(OC)(H)2 +A1LZQ C2 C(CHHO)(CCC)(H) +A1LZQ C3 C(CCHH)(CH3)(CCH) +A1LZQ C4 C(CCHH)(CCC)(H)2 +A1LZQ C5 C(CCHH)2(H)2 +A1LZQ C6 C(CCCH)(CCHH)(H)2 +A1LZQ C7 C(CCHH)2(CH3)(H) +A1LZQ C8 C(CCCH)(CCHH)(H)2 +A1LZQ C9 C(CCHH)(CCH)(H)2 +A1LZQ C10 C(CCHH)(CCC)(H) +A1LZQ C11 C(CCHH)(CH3)(CCH) +A1LZQ C12 C(CCHH)(CCC)(H)2 +A1LZQ C13 C(CCHH)2(H)2 +A1LZQ C14 C(CCCH)(CCHH)(H)2 +A1LZQ C15 C(CCHH)(CH3)2(H) +A1LZQ C16 C(CCCH)(H)3 +A1LZQ C17 C(CCC)(H)3 +A1LZQ C18 C(CCCH)(H)3 +A1LZQ C19 C(CCC)(H)3 +A1LZQ C20 C(CCCH)(H)3 +A1LZQ H33 H(C[5]C[5]2C) +A1LZQ H34 H(C[5]C[5]2C) +A1LZQ H35 H(C[5]C[5]2C) +A1LZQ H36 H(C[5]C[5]2C) +A1LZQ H1 H(CC[5]CH) +A1LZQ H2 H(CC[5]CH) +A1LZQ H3 H(CC[5]C) +A1LZQ H5 H(CCCH) +A1LZQ H6 H(CCCH) +A1LZQ H7 H(CCHH) +A1LZQ H8 H(CCHH) +A1LZQ H9 H(CCHH) +A1LZQ H10 H(CCH) +A1LZQ H11 H(CCH) +A1LZQ H12 H(C[5]C[5]2C) +A1LZQ H13 H(CHHO) +A1LZQ H14 H(CHHO) +A1LZQ H15 H(CHHO) +A1LZQ H16 H(CC[5a]C[5]) +A1LZQ H17 H(CC[5a]C[5]) +A1LZQ H18 H(CC[5a]C[5]) +A1LZQ H19 H(CC[5]HH) +A1LZQ H20 H(CC[5]HH) +A1LZQ H21 H(CC[5]HH) +A1LZQ H22 H(CC[5a]HH) +A1LZQ H23 H(CC[5a]HH) +A1LZQ H24 H(CC[5a]HH) +A1LZQ H25 H(CC[5]HH) +A1LZQ H26 H(CC[5]HH) +A1LZQ H27 H(CC[5]HH) +A1LZQ H28 H(CC[5a]HH) +A1LZQ H29 H(CC[5a]HH) +A1LZQ H30 H(CC[5a]HH) +A1LZQ H31 H(CCHO) +A1LZQ H37 H(CCHO) +A1LZQ H38 H(CCC) +A1LZQ H39 H(CCCH) +A1LZQ H40 H(CCCH) +A1LZQ H41 H(CCCH) +A1LZQ H42 H(CCCH) +A1LZQ H43 H(CCCH) +A1LZQ H44 H(CCCH) +A1LZQ H45 H(CC3) +A1LZQ H46 H(CCCH) +A1LZQ H47 H(CCCH) +A1LZQ H48 H(CCCH) +A1LZQ H49 H(CCCH) +A1LZQ H50 H(CCC) +A1LZQ H51 H(CCCH) +A1LZQ H52 H(CCCH) +A1LZQ H53 H(CCCH) +A1LZQ H54 H(CCCH) +A1LZQ H55 H(CCCH) +A1LZQ H56 H(CCCH) +A1LZQ H57 H(CC3) +A1LZQ H58 H(CCHH) +A1LZQ H59 H(CCHH) +A1LZQ H60 H(CCHH) +A1LZQ H61 H(CCHH) +A1LZQ H62 H(CCHH) +A1LZQ H63 H(CCHH) +A1LZQ H64 H(CCHH) +A1LZQ H65 H(CCHH) +A1LZQ H66 H(CCHH) +A1LZQ H67 H(CCHH) +A1LZQ H68 H(CCHH) +A1LZQ H69 H(CCHH) +A1LZQ H70 H(CCHH) +A1LZQ H71 H(CCHH) +A1LZQ H72 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +A1LZQ NB MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZQ ND MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZQ NA MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZQ NC MG SINGLE n 2.13 0.09 2.13 0.09 +A1LZQ NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +A1LZQ NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +A1LZQ ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +A1LZQ ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +A1LZQ C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +A1LZQ C1A CHA SINGLE n 1.381 0.0127 1.381 0.0127 +A1LZQ C1A NA DOUBLE n 1.369 0.0152 1.369 0.0152 +A1LZQ C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +A1LZQ C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +A1LZQ C1C C2C SINGLE n 1.518 0.0114 1.518 0.0114 +A1LZQ C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +A1LZQ C1C NC SINGLE n 1.365 0.0200 1.365 0.0200 +A1LZQ C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +A1LZQ C1D CHD DOUBLE n 1.435 0.0190 1.435 0.0190 +A1LZQ C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +A1LZQ C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +A1LZQ C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +A1LZQ C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +A1LZQ C2C C3C SINGLE n 1.542 0.0200 1.542 0.0200 +A1LZQ C2C CMC SINGLE n 1.521 0.0100 1.521 0.0100 +A1LZQ C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +A1LZQ C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +A1LZQ C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +A1LZQ C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +A1LZQ C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +A1LZQ C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +A1LZQ C3C C4C SINGLE n 1.519 0.0136 1.519 0.0136 +A1LZQ C3C CAC SINGLE n 1.503 0.0100 1.503 0.0100 +A1LZQ C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +A1LZQ C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +A1LZQ C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +A1LZQ C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +A1LZQ C4B CHC SINGLE n 1.440 0.0200 1.440 0.0200 +A1LZQ C4C CHD SINGLE n 1.385 0.0200 1.385 0.0200 +A1LZQ C4C NC DOUBLE n 1.357 0.0200 1.357 0.0200 +A1LZQ C4D CHA DOUBLE n 1.461 0.0200 1.461 0.0200 +A1LZQ CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +A1LZQ CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +A1LZQ CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +A1LZQ CAC CBC DOUBLE n 1.297 0.0200 1.297 0.0200 +A1LZQ CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +A1LZQ CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +A1LZQ CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +A1LZQ CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +A1LZQ CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +A1LZQ CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +A1LZQ CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +A1LZQ CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +A1LZQ CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +A1LZQ CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +A1LZQ O2A C1 SINGLE n 1.447 0.0143 1.447 0.0143 +A1LZQ C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +A1LZQ C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +A1LZQ C3 C4 SINGLE n 1.510 0.0101 1.510 0.0101 +A1LZQ C4 C5 SINGLE n 1.515 0.0200 1.515 0.0200 +A1LZQ C5 C6 SINGLE n 1.518 0.0200 1.518 0.0200 +A1LZQ C6 C7 SINGLE n 1.516 0.0200 1.516 0.0200 +A1LZQ C7 C8 SINGLE n 1.525 0.0200 1.525 0.0200 +A1LZQ C8 C9 SINGLE n 1.528 0.0100 1.528 0.0100 +A1LZQ C9 C10 SINGLE n 1.501 0.0100 1.501 0.0100 +A1LZQ C10 C11 DOUBLE n 1.334 0.0100 1.334 0.0100 +A1LZQ C11 C12 SINGLE n 1.510 0.0101 1.510 0.0101 +A1LZQ C12 C13 SINGLE n 1.515 0.0200 1.515 0.0200 +A1LZQ C13 C14 SINGLE n 1.518 0.0200 1.518 0.0200 +A1LZQ C14 C15 SINGLE n 1.508 0.0200 1.508 0.0200 +A1LZQ C15 C16 SINGLE n 1.519 0.0200 1.519 0.0200 +A1LZQ C3 C17 SINGLE n 1.506 0.0100 1.506 0.0100 +A1LZQ C7 C18 SINGLE n 1.524 0.0200 1.524 0.0200 +A1LZQ C11 C19 SINGLE n 1.506 0.0100 1.506 0.0100 +A1LZQ C15 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +A1LZQ C2A H33 SINGLE n 1.092 0.0100 0.992 0.0161 +A1LZQ C2C H34 SINGLE n 1.092 0.0100 0.995 0.0101 +A1LZQ C3A H35 SINGLE n 1.092 0.0100 0.994 0.0103 +A1LZQ C3C H36 SINGLE n 1.092 0.0100 0.990 0.0200 +A1LZQ CAA H1 SINGLE n 1.092 0.0100 0.985 0.0191 +A1LZQ CAA H2 SINGLE n 1.092 0.0100 0.985 0.0191 +A1LZQ CAC H3 SINGLE n 1.085 0.0150 0.948 0.0200 +A1LZQ CBA H5 SINGLE n 1.092 0.0100 0.981 0.0172 +A1LZQ CBA H6 SINGLE n 1.092 0.0100 0.981 0.0172 +A1LZQ CBB H7 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZQ CBB H8 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZQ CBB H9 SINGLE n 1.092 0.0100 0.967 0.0175 +A1LZQ CBC H10 SINGLE n 1.085 0.0150 0.951 0.0200 +A1LZQ CBC H11 SINGLE n 1.085 0.0150 0.951 0.0200 +A1LZQ CBD H12 SINGLE n 1.092 0.0100 0.995 0.0100 +A1LZQ CED H13 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZQ CED H14 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZQ CED H15 SINGLE n 1.092 0.0100 0.971 0.0163 +A1LZQ CHB H16 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZQ CHC H17 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZQ CHD H18 SINGLE n 1.085 0.0150 0.944 0.0100 +A1LZQ CMA H19 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMA H20 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMA H21 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMB H22 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZQ CMB H23 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZQ CMB H24 SINGLE n 1.092 0.0100 0.971 0.0135 +A1LZQ CMC H25 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMC H26 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMC H27 SINGLE n 1.092 0.0100 0.975 0.0200 +A1LZQ CMD H28 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZQ CMD H29 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZQ CMD H30 SINGLE n 1.092 0.0100 0.972 0.0113 +A1LZQ C1 H31 SINGLE n 1.092 0.0100 0.982 0.0200 +A1LZQ C1 H37 SINGLE n 1.092 0.0100 0.982 0.0200 +A1LZQ C2 H38 SINGLE n 1.085 0.0150 0.943 0.0155 +A1LZQ C4 H39 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZQ C4 H40 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZQ C5 H41 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZQ C5 H42 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZQ C6 H43 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZQ C6 H44 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZQ C7 H45 SINGLE n 1.092 0.0100 0.994 0.0103 +A1LZQ C8 H46 SINGLE n 1.092 0.0100 0.982 0.0192 +A1LZQ C8 H47 SINGLE n 1.092 0.0100 0.982 0.0192 +A1LZQ C9 H48 SINGLE n 1.092 0.0100 0.981 0.0200 +A1LZQ C9 H49 SINGLE n 1.092 0.0100 0.981 0.0200 +A1LZQ C10 H50 SINGLE n 1.085 0.0150 0.949 0.0200 +A1LZQ C12 H51 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZQ C12 H52 SINGLE n 1.092 0.0100 0.977 0.0121 +A1LZQ C13 H53 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZQ C13 H54 SINGLE n 1.092 0.0100 0.982 0.0161 +A1LZQ C14 H55 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZQ C14 H56 SINGLE n 1.092 0.0100 0.982 0.0111 +A1LZQ C15 H57 SINGLE n 1.092 0.0100 0.992 0.0164 +A1LZQ C16 H58 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C16 H59 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C16 H60 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C17 H61 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C17 H62 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C17 H63 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C18 H64 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C18 H65 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C18 H66 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C19 H67 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C19 H68 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C19 H69 SINGLE n 1.092 0.0100 0.969 0.0191 +A1LZQ C20 H70 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C20 H71 SINGLE n 1.092 0.0100 0.972 0.0156 +A1LZQ C20 H72 SINGLE n 1.092 0.0100 0.972 0.0156 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +A1LZQ MG NB C1B 127.1020 5.0 +A1LZQ MG NB C4B 127.1020 5.0 +A1LZQ MG ND C1D 126.8340 5.0 +A1LZQ MG ND C4D 126.8340 5.0 +A1LZQ MG NA C1A 125.9545 5.0 +A1LZQ MG NA C4A 125.9545 5.0 +A1LZQ MG NC C1C 125.6290 5.0 +A1LZQ MG NC C4C 125.6290 5.0 +A1LZQ C1B NB C4B 105.796 3.00 +A1LZQ C1D ND C4D 106.332 3.00 +A1LZQ C2A C1A CHA 125.976 1.50 +A1LZQ C2A C1A NA 113.172 1.50 +A1LZQ CHA C1A NA 120.852 1.50 +A1LZQ NB C1B C2B 109.291 1.50 +A1LZQ NB C1B CHB 122.477 3.00 +A1LZQ C2B C1B CHB 128.232 3.00 +A1LZQ C2C C1C CHC 121.744 2.05 +A1LZQ C2C C1C NC 112.663 1.78 +A1LZQ CHC C1C NC 125.593 3.00 +A1LZQ ND C1D C2D 109.090 1.50 +A1LZQ ND C1D CHD 122.578 3.00 +A1LZQ C2D C1D CHD 128.332 3.00 +A1LZQ C1A C2A C3A 101.706 1.50 +A1LZQ C1A C2A CAA 112.476 3.00 +A1LZQ C1A C2A H33 110.823 3.00 +A1LZQ C3A C2A CAA 112.326 3.00 +A1LZQ C3A C2A H33 110.493 3.00 +A1LZQ CAA C2A H33 108.352 2.14 +A1LZQ C1B C2B C3B 108.186 3.00 +A1LZQ C1B C2B CMB 125.622 1.50 +A1LZQ C3B C2B CMB 126.192 1.55 +A1LZQ C1C C2C C3C 103.889 3.00 +A1LZQ C1C C2C CMC 112.951 1.50 +A1LZQ C1C C2C H34 110.632 3.00 +A1LZQ C3C C2C CMC 113.530 3.00 +A1LZQ C3C C2C H34 108.266 1.50 +A1LZQ CMC C2C H34 106.927 3.00 +A1LZQ C1D C2D C3D 107.688 3.00 +A1LZQ C1D C2D CMD 126.278 3.00 +A1LZQ C3D C2D CMD 126.034 2.54 +A1LZQ C2A C3A C4A 101.953 1.50 +A1LZQ C2A C3A CMA 112.414 1.50 +A1LZQ C2A C3A H35 110.907 3.00 +A1LZQ C4A C3A CMA 112.951 1.50 +A1LZQ C4A C3A H35 110.632 3.00 +A1LZQ CMA C3A H35 106.927 3.00 +A1LZQ C2B C3B C4B 107.432 3.00 +A1LZQ C2B C3B CAB 128.774 3.00 +A1LZQ C4B C3B CAB 123.794 3.00 +A1LZQ C2C C3C C4C 103.889 3.00 +A1LZQ C2C C3C CAC 112.109 2.35 +A1LZQ C2C C3C H36 108.093 2.02 +A1LZQ C4C C3C CAC 110.222 2.67 +A1LZQ C4C C3C H36 109.201 1.50 +A1LZQ CAC C3C H36 109.134 1.50 +A1LZQ C2D C3D C4D 108.166 3.00 +A1LZQ C2D C3D CAD 143.238 2.44 +A1LZQ C4D C3D CAD 108.596 3.00 +A1LZQ C3A C4A CHB 122.183 2.05 +A1LZQ C3A C4A NA 113.574 1.50 +A1LZQ CHB C4A NA 124.242 1.50 +A1LZQ NB C4B C3B 109.294 2.29 +A1LZQ NB C4B CHC 121.757 3.00 +A1LZQ C3B C4B CHC 128.949 3.00 +A1LZQ C3C C4C CHD 124.120 3.00 +A1LZQ C3C C4C NC 111.891 2.95 +A1LZQ CHD C4C NC 123.989 3.00 +A1LZQ ND C4D C3D 108.723 3.00 +A1LZQ ND C4D CHA 138.344 3.00 +A1LZQ C3D C4D CHA 112.932 3.00 +A1LZQ C2A CAA CBA 114.776 1.50 +A1LZQ C2A CAA H1 108.647 1.50 +A1LZQ C2A CAA H2 108.647 1.50 +A1LZQ CBA CAA H1 108.901 1.50 +A1LZQ CBA CAA H2 108.901 1.50 +A1LZQ H1 CAA H2 107.711 1.50 +A1LZQ C3B CAB CBB 119.704 1.52 +A1LZQ C3B CAB OBB 120.779 1.85 +A1LZQ CBB CAB OBB 119.517 1.72 +A1LZQ C3C CAC CBC 125.641 2.71 +A1LZQ C3C CAC H3 117.486 3.00 +A1LZQ CBC CAC H3 116.873 2.52 +A1LZQ C3D CAD CBD 106.575 1.50 +A1LZQ C3D CAD OBD 130.496 1.50 +A1LZQ CBD CAD OBD 122.928 1.50 +A1LZQ CAA CBA CGA 112.753 3.00 +A1LZQ CAA CBA H5 108.907 1.50 +A1LZQ CAA CBA H6 108.907 1.50 +A1LZQ CGA CBA H5 108.908 1.50 +A1LZQ CGA CBA H6 108.908 1.50 +A1LZQ H5 CBA H6 107.539 1.50 +A1LZQ CAB CBB H7 109.479 1.50 +A1LZQ CAB CBB H8 109.479 1.50 +A1LZQ CAB CBB H9 109.479 1.50 +A1LZQ H7 CBB H8 109.388 2.41 +A1LZQ H7 CBB H9 109.388 2.41 +A1LZQ H8 CBB H9 109.388 2.41 +A1LZQ CAC CBC H10 120.079 1.91 +A1LZQ CAC CBC H11 120.089 1.91 +A1LZQ H10 CBC H11 119.852 1.50 +A1LZQ CAD CBD CGD 108.936 3.00 +A1LZQ CAD CBD CHA 104.366 1.50 +A1LZQ CAD CBD H12 112.478 3.00 +A1LZQ CGD CBD CHA 112.379 1.50 +A1LZQ CGD CBD H12 108.997 2.84 +A1LZQ CHA CBD H12 109.659 1.50 +A1LZQ O2D CED H13 109.385 1.50 +A1LZQ O2D CED H14 109.385 1.50 +A1LZQ O2D CED H15 109.385 1.50 +A1LZQ H13 CED H14 109.526 2.98 +A1LZQ H13 CED H15 109.526 2.98 +A1LZQ H14 CED H15 109.526 2.98 +A1LZQ CBA CGA O1A 125.336 1.50 +A1LZQ CBA CGA O2A 111.652 1.50 +A1LZQ O1A CGA O2A 123.012 1.56 +A1LZQ CBD CGD O1D 124.250 1.50 +A1LZQ CBD CGD O2D 112.094 1.50 +A1LZQ O1D CGD O2D 123.655 1.75 +A1LZQ C1A CHA C4D 128.223 3.00 +A1LZQ C1A CHA CBD 126.054 1.50 +A1LZQ C4D CHA CBD 105.724 1.50 +A1LZQ C1B CHB C4A 126.280 3.00 +A1LZQ C1B CHB H16 116.999 3.00 +A1LZQ C4A CHB H16 116.721 1.50 +A1LZQ C1C CHC C4B 126.280 3.00 +A1LZQ C1C CHC H17 116.721 1.50 +A1LZQ C4B CHC H17 116.999 3.00 +A1LZQ C1D CHD C4C 126.280 3.00 +A1LZQ C1D CHD H18 116.999 3.00 +A1LZQ C4C CHD H18 116.721 1.50 +A1LZQ C3A CMA H19 109.886 1.50 +A1LZQ C3A CMA H20 109.886 1.50 +A1LZQ C3A CMA H21 109.886 1.50 +A1LZQ H19 CMA H20 109.374 2.18 +A1LZQ H19 CMA H21 109.374 2.18 +A1LZQ H20 CMA H21 109.374 2.18 +A1LZQ C2B CMB H22 109.572 1.50 +A1LZQ C2B CMB H23 109.572 1.50 +A1LZQ C2B CMB H24 109.572 1.50 +A1LZQ H22 CMB H23 109.322 1.87 +A1LZQ H22 CMB H24 109.322 1.87 +A1LZQ H23 CMB H24 109.322 1.87 +A1LZQ C2C CMC H25 109.886 1.50 +A1LZQ C2C CMC H26 109.886 1.50 +A1LZQ C2C CMC H27 109.886 1.50 +A1LZQ H25 CMC H26 109.374 2.18 +A1LZQ H25 CMC H27 109.374 2.18 +A1LZQ H26 CMC H27 109.374 2.18 +A1LZQ C2D CMD H28 109.553 1.50 +A1LZQ C2D CMD H29 109.553 1.50 +A1LZQ C2D CMD H30 109.553 1.50 +A1LZQ H28 CMD H29 109.464 1.50 +A1LZQ H28 CMD H30 109.464 1.50 +A1LZQ H29 CMD H30 109.464 1.50 +A1LZQ C1A NA C4A 108.091 1.50 +A1LZQ C1C NC C4C 108.742 1.50 +A1LZQ CGA O2A C1 116.186 3.00 +A1LZQ CED O2D CGD 116.110 1.50 +A1LZQ O2A C1 C2 109.743 3.00 +A1LZQ O2A C1 H31 109.337 1.50 +A1LZQ O2A C1 H37 109.337 1.50 +A1LZQ C2 C1 H31 109.744 1.70 +A1LZQ C2 C1 H37 109.744 1.70 +A1LZQ H31 C1 H37 108.530 1.50 +A1LZQ C1 C2 C3 126.687 1.50 +A1LZQ C1 C2 H38 116.859 3.00 +A1LZQ C3 C2 H38 116.454 1.50 +A1LZQ C2 C3 C4 121.464 3.00 +A1LZQ C2 C3 C17 123.136 3.00 +A1LZQ C4 C3 C17 115.400 1.50 +A1LZQ C3 C4 C5 113.665 2.18 +A1LZQ C3 C4 H39 108.787 1.50 +A1LZQ C3 C4 H40 108.787 1.50 +A1LZQ C5 C4 H39 108.443 1.50 +A1LZQ C5 C4 H40 108.443 1.50 +A1LZQ H39 C4 H40 107.670 1.50 +A1LZQ C4 C5 C6 113.945 2.56 +A1LZQ C4 C5 H41 108.455 2.25 +A1LZQ C4 C5 H42 108.455 2.25 +A1LZQ C6 C5 H41 108.686 1.50 +A1LZQ C6 C5 H42 108.686 1.50 +A1LZQ H41 C5 H42 107.566 1.82 +A1LZQ C5 C6 C7 113.555 1.50 +A1LZQ C5 C6 H43 108.411 1.50 +A1LZQ C5 C6 H44 108.411 1.50 +A1LZQ C7 C6 H43 108.535 1.50 +A1LZQ C7 C6 H44 108.535 1.50 +A1LZQ H43 C6 H44 107.516 1.50 +A1LZQ C6 C7 C8 112.181 3.00 +A1LZQ C6 C7 C18 111.582 1.50 +A1LZQ C6 C7 H45 106.964 2.50 +A1LZQ C8 C7 C18 111.582 1.50 +A1LZQ C8 C7 H45 106.964 2.50 +A1LZQ C18 C7 H45 108.047 1.59 +A1LZQ C7 C8 C9 114.547 3.00 +A1LZQ C7 C8 H46 108.535 1.50 +A1LZQ C7 C8 H47 108.535 1.50 +A1LZQ C9 C8 H46 108.517 1.50 +A1LZQ C9 C8 H47 108.517 1.50 +A1LZQ H46 C8 H47 107.516 1.50 +A1LZQ C8 C9 C10 111.944 1.50 +A1LZQ C8 C9 H48 108.970 1.50 +A1LZQ C8 C9 H49 108.970 1.50 +A1LZQ C10 C9 H48 109.189 1.50 +A1LZQ C10 C9 H49 109.189 1.50 +A1LZQ H48 C9 H49 107.682 2.95 +A1LZQ C9 C10 C11 128.138 1.50 +A1LZQ C9 C10 H50 115.645 2.32 +A1LZQ C11 C10 H50 116.218 1.50 +A1LZQ C10 C11 C12 121.019 1.50 +A1LZQ C10 C11 C19 123.875 1.50 +A1LZQ C12 C11 C19 115.106 1.50 +A1LZQ C11 C12 C13 113.665 2.18 +A1LZQ C11 C12 H51 108.787 1.50 +A1LZQ C11 C12 H52 108.787 1.50 +A1LZQ C13 C12 H51 108.443 1.50 +A1LZQ C13 C12 H52 108.443 1.50 +A1LZQ H51 C12 H52 107.670 1.50 +A1LZQ C12 C13 C14 113.945 2.56 +A1LZQ C12 C13 H53 108.455 2.25 +A1LZQ C12 C13 H54 108.455 2.25 +A1LZQ C14 C13 H53 108.686 1.50 +A1LZQ C14 C13 H54 108.686 1.50 +A1LZQ H53 C13 H54 107.566 1.82 +A1LZQ C13 C14 C15 115.401 1.50 +A1LZQ C13 C14 H55 108.411 1.50 +A1LZQ C13 C14 H56 108.411 1.50 +A1LZQ C15 C14 H55 108.450 1.50 +A1LZQ C15 C14 H56 108.450 1.50 +A1LZQ H55 C14 H56 107.516 1.50 +A1LZQ C14 C15 C16 111.499 3.00 +A1LZQ C14 C15 C20 111.499 3.00 +A1LZQ C14 C15 H57 107.743 1.50 +A1LZQ C16 C15 C20 110.647 1.82 +A1LZQ C16 C15 H57 107.962 1.81 +A1LZQ C20 C15 H57 107.962 1.81 +A1LZQ C15 C16 H58 109.527 1.50 +A1LZQ C15 C16 H59 109.527 1.50 +A1LZQ C15 C16 H60 109.527 1.50 +A1LZQ H58 C16 H59 109.390 1.50 +A1LZQ H58 C16 H60 109.390 1.50 +A1LZQ H59 C16 H60 109.390 1.50 +A1LZQ C3 C17 H61 109.593 1.50 +A1LZQ C3 C17 H62 109.593 1.50 +A1LZQ C3 C17 H63 109.593 1.50 +A1LZQ H61 C17 H62 109.310 2.16 +A1LZQ H61 C17 H63 109.310 2.16 +A1LZQ H62 C17 H63 109.310 2.16 +A1LZQ C7 C18 H64 109.709 1.50 +A1LZQ C7 C18 H65 109.709 1.50 +A1LZQ C7 C18 H66 109.709 1.50 +A1LZQ H64 C18 H65 109.390 1.50 +A1LZQ H64 C18 H66 109.390 1.50 +A1LZQ H65 C18 H66 109.390 1.50 +A1LZQ C11 C19 H67 109.593 1.50 +A1LZQ C11 C19 H68 109.593 1.50 +A1LZQ C11 C19 H69 109.593 1.50 +A1LZQ H67 C19 H68 109.310 2.16 +A1LZQ H67 C19 H69 109.310 2.16 +A1LZQ H68 C19 H69 109.310 2.16 +A1LZQ C15 C20 H70 109.527 1.50 +A1LZQ C15 C20 H71 109.527 1.50 +A1LZQ C15 C20 H72 109.527 1.50 +A1LZQ H70 C20 H71 109.390 1.50 +A1LZQ H70 C20 H72 109.390 1.50 +A1LZQ H71 C20 H72 109.390 1.50 +A1LZQ NB MG ND 180.0 5.0 +A1LZQ NB MG NA 90.0 5.0 +A1LZQ NB MG NC 90.0 5.0 +A1LZQ ND MG NA 90.0 5.0 +A1LZQ ND MG NC 90.0 5.0 +A1LZQ NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +A1LZQ const_0 CHC C4B NB C1B 180.000 0.0 1 +A1LZQ const_1 CHB C1B NB C4B 180.000 0.0 1 +A1LZQ sp2_sp3_1 CHB C4A C3A CMA -60.000 20.0 6 +A1LZQ sp3_sp3_1 C2A C3A CMA H19 180.000 10.0 3 +A1LZQ const_2 CAB C3B C4B CHC 0.000 0.0 1 +A1LZQ sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +A1LZQ sp2_sp3_2 CHD C4C C3C CAC -60.000 20.0 6 +A1LZQ sp2_sp3_3 CBC CAC C3C C2C 0.000 20.0 6 +A1LZQ const_3 C2D C3D C4D ND 0.000 0.0 1 +A1LZQ sp2_sp2_2 C2D C3D CAD OBD 0.000 5.0 1 +A1LZQ sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +A1LZQ sp2_sp2_4 CHB C4A NA C1A 180.000 5.0 1 +A1LZQ sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +A1LZQ sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +A1LZQ sp2_sp2_7 CHD C4C NC C1C 180.000 5.0 1 +A1LZQ sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 1 +A1LZQ sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +A1LZQ sp2_sp3_4 OBB CAB CBB H7 180.000 20.0 6 +A1LZQ const_4 C3D C4D ND C1D 0.000 0.0 1 +A1LZQ const_5 CHD C1D ND C4D 180.000 0.0 1 +A1LZQ sp2_sp2_9 C3C CAC CBC H10 180.000 5.0 2 +A1LZQ sp2_sp3_5 OBD CAD CBD CGD -60.000 20.0 6 +A1LZQ sp2_sp3_6 O1A CGA CBA CAA 120.000 20.0 6 +A1LZQ sp2_sp3_7 O1D CGD CBD CAD 0.000 20.0 6 +A1LZQ sp2_sp3_8 C1A CHA CBD CGD -60.000 20.0 6 +A1LZQ sp2_sp3_9 H13 CED O2D CGD -60.000 20.0 3 +A1LZQ sp2_sp2_10 CBA CGA O2A C1 180.000 5.0 2 +A1LZQ sp2_sp2_11 O1D CGD O2D CED 0.000 5.0 2 +A1LZQ sp2_sp2_12 C2A C1A CHA C4D 0.000 5.0 2 +A1LZQ sp2_sp2_13 C2A C1A NA C4A 0.000 5.0 1 +A1LZQ sp2_sp3_10 CHA C1A C2A CAA -60.000 20.0 6 +A1LZQ sp2_sp2_14 NB C1B CHB C4A 0.000 5.0 2 +A1LZQ const_6 CHB C1B C2B CMB 0.000 0.0 1 +A1LZQ sp2_sp3_11 C2 C1 O2A CGA 180.000 20.0 3 +A1LZQ sp2_sp3_12 C3 C2 C1 O2A 120.000 20.0 6 +A1LZQ sp2_sp2_15 C1 C2 C3 C4 180.000 5.0 2 +A1LZQ sp2_sp3_13 C2 C3 C4 C5 120.000 20.0 6 +A1LZQ sp2_sp3_14 C2 C3 C17 H61 0.000 20.0 6 +A1LZQ sp3_sp3_3 C3 C4 C5 C6 180.000 10.0 3 +A1LZQ sp3_sp3_4 C4 C5 C6 C7 180.000 10.0 3 +A1LZQ sp2_sp2_16 C2C C1C CHC C4B 180.000 5.0 2 +A1LZQ sp2_sp2_17 CHC C1C NC C4C 180.000 5.0 1 +A1LZQ sp2_sp3_15 CHC C1C C2C CMC -60.000 20.0 6 +A1LZQ sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +A1LZQ sp3_sp3_6 C6 C7 C8 C9 180.000 10.0 3 +A1LZQ sp3_sp3_7 H64 C18 C7 C6 180.000 10.0 3 +A1LZQ sp3_sp3_8 C7 C8 C9 C10 180.000 10.0 3 +A1LZQ sp2_sp3_16 C11 C10 C9 C8 120.000 20.0 6 +A1LZQ sp2_sp2_18 C9 C10 C11 C12 180.000 5.0 2 +A1LZQ sp2_sp3_17 C10 C11 C12 C13 120.000 20.0 6 +A1LZQ sp2_sp3_18 C10 C11 C19 H67 0.000 20.0 6 +A1LZQ sp3_sp3_9 C11 C12 C13 C14 180.000 10.0 3 +A1LZQ sp3_sp3_10 C12 C13 C14 C15 180.000 10.0 3 +A1LZQ sp3_sp3_11 C13 C14 C15 C16 -60.000 10.0 3 +A1LZQ sp3_sp3_12 C14 C15 C16 H58 180.000 10.0 3 +A1LZQ sp3_sp3_13 C14 C15 C20 H70 60.000 10.0 3 +A1LZQ sp2_sp2_19 ND C1D CHD C4C 0.000 5.0 2 +A1LZQ const_7 CHD C1D C2D CMD 0.000 0.0 1 +A1LZQ sp3_sp3_14 CAA C2A C3A CMA -60.000 10.0 3 +A1LZQ sp3_sp3_15 C1A C2A CAA CBA 180.000 10.0 3 +A1LZQ const_8 CMB C2B C3B CAB 0.000 0.0 1 +A1LZQ sp2_sp3_19 C1B C2B CMB H22 150.000 20.0 6 +A1LZQ sp3_sp3_16 CMC C2C C3C CAC -60.000 10.0 3 +A1LZQ sp3_sp3_17 C1C C2C CMC H25 180.000 10.0 3 +A1LZQ const_9 CMD C2D C3D C4D 180.000 0.0 1 +A1LZQ sp2_sp3_20 C1D C2D CMD H28 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +A1LZQ chir_1 C2A C1A C3A CAA positive +A1LZQ chir_2 C2C C1C C3C CMC positive +A1LZQ chir_3 C3A C4A C2A CMA positive +A1LZQ chir_4 C3C C4C C2C CAC positive +A1LZQ chir_5 CBD CGD CAD CHA negative +A1LZQ chir_6 C7 C8 C6 C18 positive +A1LZQ chir_7 C15 C14 C16 C20 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +A1LZQ plan-21 MG 0.060 +A1LZQ plan-21 NB 0.060 +A1LZQ plan-21 C1B 0.060 +A1LZQ plan-21 C4B 0.060 +A1LZQ plan-22 MG 0.060 +A1LZQ plan-22 ND 0.060 +A1LZQ plan-22 C1D 0.060 +A1LZQ plan-22 C4D 0.060 +A1LZQ plan-23 MG 0.060 +A1LZQ plan-23 NA 0.060 +A1LZQ plan-23 C1A 0.060 +A1LZQ plan-23 C4A 0.060 +A1LZQ plan-24 MG 0.060 +A1LZQ plan-24 NC 0.060 +A1LZQ plan-24 C1C 0.060 +A1LZQ plan-24 C4C 0.060 +A1LZQ plan-1 C1B 0.020 +A1LZQ plan-1 C2B 0.020 +A1LZQ plan-1 C3B 0.020 +A1LZQ plan-1 C4B 0.020 +A1LZQ plan-1 CAB 0.020 +A1LZQ plan-1 CHB 0.020 +A1LZQ plan-1 CHC 0.020 +A1LZQ plan-1 CMB 0.020 +A1LZQ plan-1 NB 0.020 +A1LZQ plan-2 C1D 0.020 +A1LZQ plan-2 C2D 0.020 +A1LZQ plan-2 C3D 0.020 +A1LZQ plan-2 C4D 0.020 +A1LZQ plan-2 CAD 0.020 +A1LZQ plan-2 CHA 0.020 +A1LZQ plan-2 CHD 0.020 +A1LZQ plan-2 CMD 0.020 +A1LZQ plan-2 ND 0.020 +A1LZQ plan-3 C1A 0.020 +A1LZQ plan-3 C2A 0.020 +A1LZQ plan-3 CHA 0.020 +A1LZQ plan-3 NA 0.020 +A1LZQ plan-4 C1C 0.020 +A1LZQ plan-4 C2C 0.020 +A1LZQ plan-4 CHC 0.020 +A1LZQ plan-4 NC 0.020 +A1LZQ plan-5 C3A 0.020 +A1LZQ plan-5 C4A 0.020 +A1LZQ plan-5 CHB 0.020 +A1LZQ plan-5 NA 0.020 +A1LZQ plan-6 C3C 0.020 +A1LZQ plan-6 C4C 0.020 +A1LZQ plan-6 CHD 0.020 +A1LZQ plan-6 NC 0.020 +A1LZQ plan-7 C3B 0.020 +A1LZQ plan-7 CAB 0.020 +A1LZQ plan-7 CBB 0.020 +A1LZQ plan-7 OBB 0.020 +A1LZQ plan-8 C3C 0.020 +A1LZQ plan-8 CAC 0.020 +A1LZQ plan-8 CBC 0.020 +A1LZQ plan-8 H3 0.020 +A1LZQ plan-9 C3D 0.020 +A1LZQ plan-9 CAD 0.020 +A1LZQ plan-9 CBD 0.020 +A1LZQ plan-9 OBD 0.020 +A1LZQ plan-10 CAC 0.020 +A1LZQ plan-10 CBC 0.020 +A1LZQ plan-10 H10 0.020 +A1LZQ plan-10 H11 0.020 +A1LZQ plan-11 CBA 0.020 +A1LZQ plan-11 CGA 0.020 +A1LZQ plan-11 O1A 0.020 +A1LZQ plan-11 O2A 0.020 +A1LZQ plan-12 CBD 0.020 +A1LZQ plan-12 CGD 0.020 +A1LZQ plan-12 O1D 0.020 +A1LZQ plan-12 O2D 0.020 +A1LZQ plan-13 C1A 0.020 +A1LZQ plan-13 C4D 0.020 +A1LZQ plan-13 CBD 0.020 +A1LZQ plan-13 CHA 0.020 +A1LZQ plan-14 C1B 0.020 +A1LZQ plan-14 C4A 0.020 +A1LZQ plan-14 CHB 0.020 +A1LZQ plan-14 H16 0.020 +A1LZQ plan-15 C1C 0.020 +A1LZQ plan-15 C4B 0.020 +A1LZQ plan-15 CHC 0.020 +A1LZQ plan-15 H17 0.020 +A1LZQ plan-16 C1D 0.020 +A1LZQ plan-16 C4C 0.020 +A1LZQ plan-16 CHD 0.020 +A1LZQ plan-16 H18 0.020 +A1LZQ plan-17 C1 0.020 +A1LZQ plan-17 C2 0.020 +A1LZQ plan-17 C3 0.020 +A1LZQ plan-17 H38 0.020 +A1LZQ plan-18 C17 0.020 +A1LZQ plan-18 C2 0.020 +A1LZQ plan-18 C3 0.020 +A1LZQ plan-18 C4 0.020 +A1LZQ plan-19 C10 0.020 +A1LZQ plan-19 C11 0.020 +A1LZQ plan-19 C9 0.020 +A1LZQ plan-19 H50 0.020 +A1LZQ plan-20 C10 0.020 +A1LZQ plan-20 C11 0.020 +A1LZQ plan-20 C12 0.020 +A1LZQ plan-20 C19 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +A1LZQ ring-1 NB YES +A1LZQ ring-1 C1B YES +A1LZQ ring-1 C2B YES +A1LZQ ring-1 C3B YES +A1LZQ ring-1 C4B YES +A1LZQ ring-2 C1A NO +A1LZQ ring-2 C2A NO +A1LZQ ring-2 C3A NO +A1LZQ ring-2 C4A NO +A1LZQ ring-2 NA NO +A1LZQ ring-3 C1C NO +A1LZQ ring-3 C2C NO +A1LZQ ring-3 C3C NO +A1LZQ ring-3 C4C NO +A1LZQ ring-3 NC NO +A1LZQ ring-4 ND YES +A1LZQ ring-4 C1D YES +A1LZQ ring-4 C2D YES +A1LZQ ring-4 C3D YES +A1LZQ ring-4 C4D YES +A1LZQ ring-5 C3D NO +A1LZQ ring-5 C4D NO +A1LZQ ring-5 CAD NO +A1LZQ ring-5 CBD NO +A1LZQ ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +A1LZQ acedrg 311 'dictionary generator' +A1LZQ 'acedrg_database' 12 'data source' +A1LZQ rdkit 2019.09.1 'Chemoinformatics tool' +A1LZQ servalcat 0.4.93 'optimization tool' +A1LZQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A6R.cif b/a/A6R.cif index 195f9340d9..995ef2db73 100644 --- a/a/A6R.cif +++ b/a/A6R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level A6R A6R arsenoplatin-1 NON-POLYMER 19 11 . data_comp_A6R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,26 +20,26 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A6R PT1 PT1 PT PT 1.00 29.095 -26.565 90.413 -A6R C2 C2 C CH3 0 26.246 -28.774 88.133 -A6R C3 C3 C C 0 31.301 -27.783 91.598 -A6R C4 C4 C CH3 0 32.427 -28.249 92.475 -A6R AS1 AS1 AS AS 1 29.114 -28.928 90.671 -A6R O1 O1 O O 0 28.417 -28.938 89.096 -A6R O2 O2 O O 0 30.823 -28.731 90.784 -A6R O3 O3 O OH1 0 28.436 -30.112 91.751 -A6R O4 O4 O OH1 0 29.741 -30.305 89.850 -A6R N1 N1 N NSP -1 27.487 -26.853 89.244 -A6R N2 N2 N NSP -1 30.755 -26.574 91.544 -A6R C1 C1 C C 0 27.390 -28.116 88.849 -A6R H1 H1 H H 0 26.449 -29.709 87.980 -A6R H2 H2 H H 0 26.101 -28.334 87.282 -A6R H3 H3 H H 0 25.444 -28.704 88.672 -A6R H4 H4 H H 0 32.610 -29.186 92.306 -A6R H5 H5 H H 0 32.182 -28.132 93.405 -A6R H6 H6 H H 0 33.222 -27.728 92.286 -A6R H7 H7 H H 0 28.220 -30.847 91.391 -A6R H8 H8 H H 0 30.238 -30.810 90.322 +A6R PT1 PT1 PT PT 1.00 29.543 -26.831 89.696 +A6R C2 C2 C CH3 0 25.645 -28.224 89.298 +A6R C3 C3 C C 0 30.803 -27.551 92.138 +A6R C4 C4 C CH3 0 31.303 -27.450 93.551 +A6R AS1 AS1 AS AS 1 29.444 -28.948 90.348 +A6R O1 O1 O O 0 27.737 -28.884 90.214 +A6R O2 O2 O O 0 30.065 -28.648 91.915 +A6R O3 O3 O OH1 0 29.756 -30.608 90.057 +A6R O4 O4 O OH1 0 30.427 -28.502 89.020 +A6R N1 N1 N NSP -1 27.884 -27.274 88.578 +A6R N2 N2 N NSP -1 31.009 -26.687 91.149 +A6R C1 C1 C C 0 27.141 -28.088 89.315 +A6R H1 H1 H H 0 25.365 -28.866 89.969 +A6R H2 H2 H H 0 25.358 -28.530 88.424 +A6R H3 H3 H H 0 25.240 -27.365 89.486 +A6R H4 H4 H H 0 31.007 -28.221 94.060 +A6R H5 H5 H H 0 30.956 -26.643 93.960 +A6R H6 H6 H H 0 32.271 -27.419 93.550 +A6R H7 H7 H H 0 29.482 -30.842 89.292 +A6R H8 H8 H H 0 31.245 -28.675 89.169 loop_ _chem_comp_acedrg.comp_id @@ -76,9 +75,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A6R PT1 AS1 SING n 2.39 0.04 2.39 0.04 -A6R PT1 N1 SING n 2.04 0.05 2.04 0.05 -A6R PT1 N2 SING n 2.04 0.05 2.04 0.05 +A6R PT1 AS1 SINGLE n 2.55 0.2 2.55 0.2 +A6R PT1 N1 SINGLE n 2.1 0.05 2.1 0.05 +A6R PT1 N2 SINGLE n 2.1 0.05 2.1 0.05 A6R C2 C1 SINGLE n 1.498 0.0200 1.498 0.0200 A6R C3 C4 SINGLE n 1.498 0.0200 1.498 0.0200 A6R C3 O2 SINGLE n 1.333 0.0179 1.333 0.0179 @@ -105,6 +104,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +A6R PT1 AS1 O1 109.47 5.0 +A6R PT1 AS1 O2 109.47 5.0 +A6R PT1 AS1 O3 109.47 5.0 +A6R PT1 AS1 O4 109.47 5.0 A6R PT1 N1 C1 120.00 5.0 A6R PT1 N2 C3 120.00 5.0 A6R C1 C2 H1 109.542 1.50 @@ -135,9 +138,9 @@ A6R AS1 O4 H8 111.237 3.00 A6R C2 C1 O1 112.720 3.00 A6R C2 C1 N1 128.289 3.00 A6R O1 C1 N1 118.991 3.00 -A6R N2 PT1 AS1 90.0 5.0 -A6R N2 PT1 N1 180.0 5.0 A6R AS1 PT1 N1 90.0 5.0 +A6R AS1 PT1 N2 90.0 5.0 +A6R N1 PT1 N2 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -149,14 +152,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A6R sp2_sp3_1 O1 C1 C2 H1 0.000 20.0 6 -A6R sp2_sp3_7 O2 C3 C4 H4 0.000 20.0 6 -A6R sp2_sp2_1 C4 C3 O2 AS1 180.000 5.0 2 -A6R sp3_sp3_1 O2 AS1 O1 C1 180.000 20.0 3 -A6R sp3_sp3_4 O1 AS1 O2 C3 180.000 20.0 3 -A6R sp3_sp3_8 O1 AS1 O3 H7 60.000 10.0 3 -A6R sp3_sp3_10 O1 AS1 O4 H8 180.000 10.0 3 -A6R sp2_sp2_3 C2 C1 O1 AS1 180.000 5.0 2 +A6R sp2_sp3_1 O1 C1 C2 H1 0.000 20.0 6 +A6R sp2_sp3_2 O2 C3 C4 H4 0.000 20.0 6 +A6R sp2_sp2_1 C4 C3 O2 AS1 180.000 5.0 2 +A6R sp2_sp3_3 O2 AS1 O1 C1 180.000 20.0 3 +A6R sp2_sp3_4 O1 AS1 O2 C3 180.000 20.0 3 +A6R sp3_sp3_1 O1 AS1 O3 H7 60.000 10.0 3 +A6R sp3_sp3_2 O1 AS1 O4 H8 180.000 10.0 3 +A6R sp2_sp2_2 C2 C1 O1 AS1 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -173,28 +176,28 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -A6R plan-1 C3 0.020 -A6R plan-1 C4 0.020 -A6R plan-1 N2 0.020 -A6R plan-1 O2 0.020 -A6R plan-2 C1 0.020 -A6R plan-2 C2 0.020 -A6R plan-2 N1 0.020 -A6R plan-2 O1 0.020 +A6R plan-3 PT1 0.060 +A6R plan-3 N1 0.060 +A6R plan-3 C1 0.060 +A6R plan-4 PT1 0.060 +A6R plan-4 N2 0.060 +A6R plan-4 C3 0.060 +A6R plan-1 C3 0.020 +A6R plan-1 C4 0.020 +A6R plan-1 N2 0.020 +A6R plan-1 O2 0.020 +A6R plan-2 C1 0.020 +A6R plan-2 C2 0.020 +A6R plan-2 N1 0.020 +A6R plan-2 O1 0.020 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -A6R acedrg 288 "dictionary generator" -A6R acedrg_database 12 "data source" -A6R rdkit 2019.09.1 "Chemoinformatics tool" -A6R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A6R servalcat 0.4.62 'optimization tool' +A6R acedrg 311 'dictionary generator' +A6R 'acedrg_database' 12 'data source' +A6R rdkit 2019.09.1 'Chemoinformatics tool' +A6R servalcat 0.4.93 'optimization tool' +A6R metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A71.cif b/a/A71.cif index ee2c92b029..125c2daf8e 100644 --- a/a/A71.cif +++ b/a/A71.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level A71 A71 "(6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX" NON-POLYMER 36 11 . data_comp_A71 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A71 PT PT PT PT 0.00 -3.319 24.915 5.775 -A71 N1 N1 N N32 0 -4.634 16.212 3.271 -A71 C2 C2 C CH2 0 -4.945 17.325 4.179 -A71 C3 C3 C CH2 0 -4.849 18.703 3.544 -A71 C4 C4 C CH2 0 -5.095 19.871 4.505 -A71 C5 C5 C CH2 0 -3.861 20.466 5.184 -A71 C6 C6 C CH2 0 -4.137 21.613 6.159 -A71 C7 C7 C CH2 0 -2.892 22.222 6.783 -A71 N8 N8 N N32 0 -2.192 23.242 5.983 -A71 N9 N9 N N33 0 -3.865 24.393 3.899 -A71 N10 N10 N N33 0 -2.835 25.539 7.638 -A71 N11 N11 N N33 0 -4.467 26.566 5.590 -A71 HN11 HN11 H H 0 -4.790 15.451 3.685 -A71 HN12 HN12 H H 0 -3.777 16.227 3.059 -A71 H21 H21 H H 0 -4.330 17.269 4.945 -A71 H22 H22 H H 0 -5.857 17.189 4.521 -A71 H31 H31 H H 0 -5.509 18.757 2.819 -A71 H32 H32 H H 0 -3.961 18.798 3.134 -A71 H41 H41 H H 0 -5.724 19.582 5.204 -A71 H42 H42 H H 0 -5.542 20.588 4.004 -A71 H51 H51 H H 0 -3.250 20.788 4.484 -A71 H52 H52 H H 0 -3.397 19.748 5.668 -A71 H61 H61 H H 0 -4.717 21.281 6.879 -A71 H62 H62 H H 0 -4.629 22.320 5.686 -A71 H71 H71 H H 0 -2.243 21.520 7.018 -A71 H72 H72 H H 0 -3.157 22.650 7.628 -A71 HN81 HN81 H H 0 -1.453 23.472 6.403 -A71 HN82 HN82 H H 0 -1.958 22.917 5.197 -A71 HN91 HN91 H H 0 -4.738 24.559 3.769 -A71 HN92 HN92 H H 0 -3.725 23.521 3.739 -A71 HN93 HN93 H H 0 -3.401 24.864 3.291 -A71 H101 H101 H H 0 -3.567 25.580 8.155 -A71 H102 H102 H H 0 -2.471 26.359 7.609 -A71 H103 H103 H H 0 -2.246 24.991 8.036 -A71 H111 H111 H H 0 -5.339 26.352 5.593 -A71 H112 H112 H H 0 -4.289 26.996 4.822 -A71 H113 H113 H H 0 -4.319 27.137 6.268 +A71 PT PT PT PT 0.00 -3.271 24.989 5.572 +A71 N1 N1 N N32 0 -4.413 16.175 3.493 +A71 C2 C2 C CH2 0 -4.778 17.272 4.401 +A71 C3 C3 C CH2 0 -4.972 18.617 3.719 +A71 C4 C4 C CH2 0 -5.125 19.806 4.674 +A71 C5 C5 C CH2 0 -3.835 20.512 5.092 +A71 C6 C6 C CH2 0 -4.005 21.668 6.080 +A71 C7 C7 C CH2 0 -2.701 22.305 6.533 +A71 N8 N8 N N32 1 -2.120 23.322 5.638 +A71 N9 N9 N N33 1 -4.029 24.451 3.776 +A71 N10 N10 N N33 1 -2.547 25.622 7.354 +A71 N11 N11 N N33 1 -4.414 26.653 5.511 +A71 HN11 HN11 H H 0 -4.403 15.419 3.946 +A71 HN12 HN12 H H 0 -3.599 16.305 3.178 +A71 H21 H21 H H 0 -4.075 17.338 5.086 +A71 H22 H22 H H 0 -5.613 17.024 4.858 +A71 H31 H31 H H 0 -5.775 18.568 3.158 +A71 H32 H32 H H 0 -4.210 18.777 3.119 +A71 H41 H41 H H 0 -5.590 19.503 5.487 +A71 H42 H42 H H 0 -5.710 20.468 4.245 +A71 H51 H51 H H 0 -3.395 20.855 4.282 +A71 H52 H52 H H 0 -3.232 19.845 5.489 +A71 H61 H61 H H 0 -4.484 21.340 6.873 +A71 H62 H62 H H 0 -4.564 22.360 5.663 +A71 H71 H71 H H 0 -2.017 21.616 6.695 +A71 H72 H72 H H 0 -2.865 22.743 7.397 +A71 HN81 HN81 H H 0 -1.334 23.560 5.956 +A71 HN82 HN82 H H 0 -1.990 22.992 4.831 +A71 HN91 HN91 H H 0 -4.900 24.662 3.727 +A71 HN92 HN92 H H 0 -3.950 23.570 3.628 +A71 HN93 HN93 H H 0 -3.603 24.882 3.113 +A71 H101 H101 H H 0 -3.209 25.680 7.958 +A71 H102 H102 H H 0 -2.179 26.436 7.269 +A71 H103 H103 H H 0 -1.921 25.070 7.683 +A71 H111 H111 H H 0 -5.286 26.442 5.498 +A71 H112 H112 H H 0 -4.234 27.138 4.777 +A71 H113 H113 H H 0 -4.264 27.171 6.229 loop_ _chem_comp_tree.comp_id @@ -154,10 +153,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A71 N8 PT SING n 2.02 0.03 2.02 0.03 -A71 N9 PT SING n 2.02 0.03 2.02 0.03 -A71 N10 PT SING n 2.02 0.03 2.02 0.03 -A71 PT N11 SING n 2.02 0.03 2.02 0.03 +A71 N8 PT SINGLE n 2.02 0.03 2.02 0.03 +A71 N9 PT SINGLE n 2.02 0.03 2.02 0.03 +A71 N10 PT SINGLE n 2.02 0.03 2.02 0.03 +A71 PT N11 SINGLE n 2.02 0.03 2.02 0.03 A71 N1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 A71 C2 C3 SINGLE n 1.513 0.0142 1.513 0.0142 A71 C3 C4 SINGLE n 1.524 0.0122 1.524 0.0122 @@ -261,12 +260,12 @@ A71 H102 N10 H103 107.512 3.00 A71 H111 N11 H112 107.512 3.00 A71 H111 N11 H113 107.512 3.00 A71 H112 N11 H113 107.512 3.00 -A71 N9 PT N8 90.006 6.276 -A71 N9 PT N10 180.0 5.025 -A71 N9 PT N11 90.006 6.276 -A71 N8 PT N10 90.006 6.276 -A71 N8 PT N11 180.0 5.025 -A71 N10 PT N11 90.006 6.276 +A71 N9 PT N8 90.01 6.28 +A71 N9 PT N10 180.0 5.03 +A71 N9 PT N11 90.01 6.28 +A71 N8 PT N10 90.01 6.28 +A71 N8 PT N11 180.0 5.03 +A71 N10 PT N11 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -278,27 +277,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -A71 sp3_sp3_1 C3 C2 N1 HN11 180.000 10.0 3 -A71 sp3_sp3_7 N1 C2 C3 C4 180.000 10.0 3 -A71 sp3_sp3_16 C2 C3 C4 C5 180.000 10.0 3 -A71 sp3_sp3_25 C3 C4 C5 C6 180.000 10.0 3 -A71 sp3_sp3_34 C4 C5 C6 C7 180.000 10.0 3 -A71 sp3_sp3_43 C5 C6 C7 N8 180.000 10.0 3 -A71 sp3_sp3_52 C6 C7 N8 HN81 180.000 10.0 3 +A71 sp3_sp3_1 C3 C2 N1 HN11 180.000 10.0 3 +A71 sp3_sp3_2 N1 C2 C3 C4 180.000 10.0 3 +A71 sp3_sp3_3 C2 C3 C4 C5 180.000 10.0 3 +A71 sp3_sp3_4 C3 C4 C5 C6 180.000 10.0 3 +A71 sp3_sp3_5 C4 C5 C6 C7 180.000 10.0 3 +A71 sp3_sp3_6 C5 C6 C7 N8 180.000 10.0 3 +A71 sp3_sp3_7 C6 C7 N8 HN81 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -A71 acedrg 290 "dictionary generator" -A71 acedrg_database 12 "data source" -A71 rdkit 2019.09.1 "Chemoinformatics tool" -A71 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A71 servalcat 0.4.62 'optimization tool' +A71 acedrg 311 'dictionary generator' +A71 'acedrg_database' 12 'data source' +A71 rdkit 2019.09.1 'Chemoinformatics tool' +A71 servalcat 0.4.93 'optimization tool' +A71 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/A72.cif b/a/A72.cif index dc14a241f4..bd28ebbb19 100644 --- a/a/A72.cif +++ b/a/A72.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level A72 A72 "TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX" NON-POLYMER 52 16 . data_comp_A72 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,59 +20,59 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -A72 PT PT PT PT 0.00 -13.897 28.608 7.417 -A72 C12 C12 C CH3 0 -5.764 25.737 5.066 -A72 C13 C13 C CH2 0 -6.495 25.734 6.398 -A72 C14 C14 C CH2 0 -7.994 25.423 6.357 -A72 C15 C15 C CH2 0 -8.957 26.609 6.407 -A72 C16 C16 C CH2 0 -10.439 26.242 6.301 -A72 C17 C17 C CH2 0 -11.399 27.396 6.546 -A72 N18 N18 N N32 0 -12.732 26.995 7.036 -A72 N19 N19 N N33 0 -12.842 28.989 9.106 -A72 N20 N20 N N33 0 -14.999 28.239 5.749 -A72 N21 N21 N N32 0 -15.133 30.149 7.857 -A72 C22 C22 C CH2 0 -14.929 31.289 6.936 -A72 C23 C23 C CH2 0 -16.152 32.091 6.514 -A72 C24 C24 C CH2 0 -16.927 32.749 7.663 -A72 C25 C25 C CH2 0 -18.451 32.703 7.553 -A72 C26 C26 C CH2 0 -19.262 33.203 8.756 -A72 C27 C27 C CH3 0 -20.021 32.154 9.553 -A72 H121 H121 H H 0 -4.824 25.957 5.210 -A72 H122 H122 H H 0 -6.165 26.400 4.473 -A72 H123 H123 H H 0 -5.829 24.853 4.656 -A72 H131 H131 H H 0 -6.353 26.606 6.828 -A72 H132 H132 H H 0 -6.074 25.061 6.974 -A72 H141 H141 H H 0 -8.180 24.845 7.129 -A72 H142 H142 H H 0 -8.192 24.894 5.551 -A72 H151 H151 H H 0 -8.733 27.224 5.675 -A72 H152 H152 H H 0 -8.808 27.091 7.251 -A72 H161 H161 H H 0 -10.639 25.530 6.948 -A72 H162 H162 H H 0 -10.607 25.880 5.404 -A72 H171 H171 H H 0 -11.521 27.890 5.705 -A72 H172 H172 H H 0 -11.028 28.028 7.204 -A72 H181 H181 H H 0 -13.127 26.475 6.444 -A72 H182 H182 H H 0 -12.659 26.540 7.788 -A72 H191 H191 H H 0 -13.388 29.190 9.789 -A72 H192 H192 H H 0 -12.289 29.685 8.981 -A72 H193 H193 H H 0 -12.345 28.285 9.356 -A72 H201 H201 H H 0 -15.834 28.559 5.814 -A72 H202 H202 H H 0 -15.067 27.362 5.576 -A72 H203 H203 H H 0 -14.613 28.629 5.038 -A72 H211 H211 H H 0 -15.077 30.435 8.688 -A72 H212 H212 H H 0 -15.943 29.814 7.766 -A72 H221 H221 H H 0 -14.493 30.943 6.126 -A72 H222 H222 H H 0 -14.286 31.901 7.361 -A72 H231 H231 H H 0 -16.751 31.494 6.013 -A72 H232 H232 H H 0 -15.862 32.795 5.894 -A72 H241 H241 H H 0 -16.653 33.690 7.718 -A72 H242 H242 H H 0 -16.668 32.326 8.512 -A72 H251 H251 H H 0 -18.720 31.780 7.345 -A72 H252 H252 H H 0 -18.718 33.255 6.786 -A72 H261 H261 H H 0 -19.911 33.855 8.417 -A72 H262 H262 H H 0 -18.670 33.686 9.373 -A72 H271 H271 H H 0 -20.483 32.581 10.299 -A72 H272 H272 H H 0 -19.395 31.489 9.899 -A72 H273 H273 H H 0 -20.674 31.715 8.976 +A72 PT PT PT PT 0.00 -14.069 28.568 7.211 +A72 C12 C12 C CH3 0 -5.829 25.709 5.025 +A72 C13 C13 C CH2 0 -6.538 25.827 6.365 +A72 C14 C14 C CH2 0 -8.038 25.508 6.376 +A72 C15 C15 C CH2 0 -9.014 26.667 6.589 +A72 C16 C16 C CH2 0 -10.469 26.365 6.228 +A72 C17 C17 C CH2 0 -11.455 27.469 6.579 +A72 N18 N18 N N32 1 -12.847 27.016 6.767 +A72 N19 N19 N N33 1 -13.307 28.641 9.086 +A72 N20 N20 N N33 1 -14.866 28.496 5.342 +A72 N21 N21 N N32 1 -15.304 30.107 7.659 +A72 C22 C22 C CH2 0 -14.872 31.338 6.963 +A72 C23 C23 C CH2 0 -15.955 32.317 6.534 +A72 C24 C24 C CH2 0 -16.772 32.920 7.684 +A72 C25 C25 C CH2 0 -18.298 32.912 7.550 +A72 C26 C26 C CH2 0 -19.127 32.923 8.841 +A72 C27 C27 C CH3 0 -19.552 31.569 9.389 +A72 H121 H121 H H 0 -4.888 25.945 5.132 +A72 H122 H122 H H 0 -6.243 26.313 4.381 +A72 H123 H123 H H 0 -5.897 24.791 4.699 +A72 H131 H131 H H 0 -6.392 26.735 6.709 +A72 H132 H132 H H 0 -6.105 25.211 6.993 +A72 H141 H141 H H 0 -8.178 24.858 7.099 +A72 H142 H142 H H 0 -8.274 25.053 5.536 +A72 H151 H151 H H 0 -8.711 27.435 6.056 +A72 H152 H152 H H 0 -8.971 26.934 7.535 +A72 H161 H161 H H 0 -10.748 25.542 6.686 +A72 H162 H162 H H 0 -10.522 26.196 5.262 +A72 H171 H171 H H 0 -11.449 28.140 5.861 +A72 H172 H172 H H 0 -11.186 27.926 7.409 +A72 H181 H181 H H 0 -13.138 26.619 6.036 +A72 H182 H182 H H 0 -12.893 26.434 7.428 +A72 H191 H191 H H 0 -13.956 28.768 9.693 +A72 H192 H192 H H 0 -12.722 29.319 9.163 +A72 H193 H193 H H 0 -12.878 27.883 9.302 +A72 H201 H201 H H 0 -15.688 28.854 5.314 +A72 H202 H202 H H 0 -14.934 27.658 5.032 +A72 H203 H203 H H 0 -14.349 28.959 4.772 +A72 H211 H211 H H 0 -15.376 30.269 8.522 +A72 H212 H212 H H 0 -16.104 29.855 7.383 +A72 H221 H221 H H 0 -14.362 31.073 6.167 +A72 H222 H222 H H 0 -14.241 31.806 7.556 +A72 H231 H231 H H 0 -16.554 31.856 5.906 +A72 H232 H232 H H 0 -15.531 33.051 6.039 +A72 H241 H241 H H 0 -16.488 33.854 7.796 +A72 H242 H242 H H 0 -16.535 32.456 8.518 +A72 H251 H251 H H 0 -18.567 32.130 7.017 +A72 H252 H252 H H 0 -18.564 33.707 7.040 +A72 H261 H261 H H 0 -19.936 33.449 8.665 +A72 H262 H262 H H 0 -18.626 33.395 9.542 +A72 H271 H271 H H 0 -20.039 31.694 10.225 +A72 H272 H272 H H 0 -18.762 31.019 9.552 +A72 H273 H273 H H 0 -20.130 31.123 8.741 loop_ _chem_comp_tree.comp_id @@ -202,10 +201,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -A72 N18 PT SING n 2.02 0.03 2.02 0.03 -A72 N19 PT SING n 2.02 0.03 2.02 0.03 -A72 N20 PT SING n 2.02 0.03 2.02 0.03 -A72 PT N21 SING n 2.02 0.03 2.02 0.03 +A72 N18 PT SINGLE n 2.02 0.03 2.02 0.03 +A72 N19 PT SINGLE n 2.02 0.03 2.02 0.03 +A72 N20 PT SINGLE n 2.02 0.03 2.02 0.03 +A72 PT N21 SINGLE n 2.02 0.03 2.02 0.03 A72 C12 C13 SINGLE n 1.513 0.0200 1.513 0.0200 A72 C13 C14 SINGLE n 1.520 0.0170 1.520 0.0170 A72 C14 C15 SINGLE n 1.523 0.0122 1.523 0.0122 @@ -358,12 +357,12 @@ A72 C26 C27 H273 109.544 1.50 A72 H271 C27 H272 109.381 1.50 A72 H271 C27 H273 109.381 1.50 A72 H272 C27 H273 109.381 1.50 -A72 N18 PT N19 90.006 6.276 -A72 N18 PT N20 90.006 6.276 -A72 N18 PT N21 180.0 5.025 -A72 N19 PT N20 180.0 5.025 -A72 N19 PT N21 90.006 6.276 -A72 N20 PT N21 90.006 6.276 +A72 N18 PT N19 90.01 6.28 +A72 N18 PT N20 90.01 6.28 +A72 N18 PT N21 180.0 5.03 +A72 N19 PT N20 180.0 5.03 +A72 N19 PT N21 90.01 6.28 +A72 N20 PT N21 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -376,31 +375,25 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period A72 sp3_sp3_1 H121 C12 C13 C14 180.000 10.0 3 -A72 sp3_sp3_58 N21 C22 C23 C24 180.000 10.0 3 -A72 sp3_sp3_67 C22 C23 C24 C25 180.000 10.0 3 -A72 sp3_sp3_76 C23 C24 C25 C26 180.000 10.0 3 -A72 sp3_sp3_85 C24 C25 C26 C27 180.000 10.0 3 -A72 sp3_sp3_94 C25 C26 C27 H271 180.000 10.0 3 -A72 sp3_sp3_10 C12 C13 C14 C15 180.000 10.0 3 -A72 sp3_sp3_19 C13 C14 C15 C16 180.000 10.0 3 -A72 sp3_sp3_28 C14 C15 C16 C17 180.000 10.0 3 -A72 sp3_sp3_37 C15 C16 C17 N18 180.000 10.0 3 -A72 sp3_sp3_46 C16 C17 N18 H181 180.000 10.0 3 -A72 sp3_sp3_52 C23 C22 N21 H211 180.000 10.0 3 +A72 sp3_sp3_2 N21 C22 C23 C24 180.000 10.0 3 +A72 sp3_sp3_3 C22 C23 C24 C25 180.000 10.0 3 +A72 sp3_sp3_4 C23 C24 C25 C26 180.000 10.0 3 +A72 sp3_sp3_5 C24 C25 C26 C27 180.000 10.0 3 +A72 sp3_sp3_6 C25 C26 C27 H271 180.000 10.0 3 +A72 sp3_sp3_7 C12 C13 C14 C15 180.000 10.0 3 +A72 sp3_sp3_8 C13 C14 C15 C16 180.000 10.0 3 +A72 sp3_sp3_9 C14 C15 C16 C17 180.000 10.0 3 +A72 sp3_sp3_10 C15 C16 C17 N18 180.000 10.0 3 +A72 sp3_sp3_11 C16 C17 N18 H181 180.000 10.0 3 +A72 sp3_sp3_12 C23 C22 N21 H211 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -A72 acedrg 290 "dictionary generator" -A72 acedrg_database 12 "data source" -A72 rdkit 2019.09.1 "Chemoinformatics tool" -A72 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -A72 servalcat 0.4.62 'optimization tool' +A72 acedrg 311 'dictionary generator' +A72 'acedrg_database' 12 'data source' +A72 rdkit 2019.09.1 'Chemoinformatics tool' +A72 servalcat 0.4.93 'optimization tool' +A72 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AAS.cif b/a/AAS.cif index 0dbf4a2fcb..413f03d7d7 100644 --- a/a/AAS.cif +++ b/a/AAS.cif @@ -20,32 +20,32 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AAS HG HG HG HG 2.00 21.384 13.541 -13.245 -AAS C1 C1 C CR6 0 26.074 13.496 -14.114 -AAS C2 C2 C CR16 0 24.761 13.800 -13.724 -AAS C3 C3 C CR6 -1 23.673 12.924 -13.903 -AAS C4 C4 C CR6 0 23.963 11.683 -14.512 -AAS C5 C5 C CR16 0 25.290 11.364 -14.914 -AAS C6 C6 C CR16 0 26.324 12.265 -14.714 -AAS C7 C7 C C 0 18.417 12.904 -13.126 -AAS C8 C8 C CH3 0 16.916 12.958 -13.189 -AAS S1 S1 S S3 0 27.408 14.622 -13.874 -AAS O1 O1 O O 0 28.479 13.868 -13.295 -AAS O2 O2 O O 0 26.938 15.793 -13.197 -AAS O3 O3 O OC -1 19.071 13.758 -13.765 -AAS O4 O4 O O 0 18.939 12.002 -12.433 -AAS N1 N1 N N32 0 27.895 15.085 -15.324 -AAS N2 N2 N NH2 0 22.994 10.831 -14.703 -AAS H2 H2 H H 0 24.605 14.636 -13.323 -AAS H5 H5 H H 0 25.457 10.525 -15.320 -AAS H6 H6 H H 0 27.206 12.055 -14.981 -AAS H81 H81 H H 0 16.638 13.694 -13.754 -AAS H82 H82 H H 0 16.557 13.086 -12.298 -AAS H83 H83 H H 0 16.576 12.128 -13.555 -AAS HN11 HN11 H H 0 28.602 15.577 -15.308 -AAS HN12 HN12 H H 0 27.254 15.355 -15.831 -AAS HN21 HN21 H H 0 22.174 11.027 -14.456 -AAS HN22 HN22 H H 0 23.142 10.049 -15.080 +AAS HG HG HG HG 2.00 -1.288 -0.271 -0.048 +AAS C1 C1 C CR6 0 2.991 0.359 0.042 +AAS C2 C2 C CR16 0 1.719 -0.193 0.007 +AAS C3 C3 C CR6 -1 0.593 0.621 -0.018 +AAS C4 C4 C CR6 0 0.741 2.003 -0.015 +AAS C5 C5 C CR16 0 2.015 2.562 0.014 +AAS C6 C6 C CR16 0 3.125 1.742 0.039 +AAS C7 C7 C C 0 -4.063 -0.247 -0.035 +AAS C8 C8 C CH3 0 -5.507 -0.662 0.009 +AAS S1 S1 S S3 0 4.418 -0.689 0.070 +AAS O1 O1 O O 0 5.507 0.064 0.598 +AAS O2 O2 O O 0 4.053 -1.906 0.718 +AAS O3 O3 O OC -1 -3.188 -1.142 -0.081 +AAS O4 O4 O O 0 -3.808 0.978 -0.025 +AAS N1 N1 N N32 0 4.794 -1.059 -1.442 +AAS N2 N2 N NH2 0 -0.349 2.783 -0.041 +AAS H2 H2 H H 0 1.629 -1.131 0.006 +AAS H5 H5 H H 0 2.124 3.497 0.016 +AAS H6 H6 H H 0 3.978 2.127 0.059 +AAS H81 H81 H H 0 -5.571 -1.629 -0.002 +AAS H82 H82 H H 0 -5.973 -0.301 -0.761 +AAS H83 H83 H H 0 -5.918 -0.323 0.818 +AAS HN11 HN11 H H 0 4.921 -0.370 -1.941 +AAS HN12 HN12 H H 0 5.377 -1.687 -1.506 +AAS HN21 HN21 H H 0 -1.157 2.432 -0.059 +AAS HN22 HN22 H H 0 -0.281 3.663 -0.039 loop_ _chem_comp_tree.comp_id @@ -85,31 +85,31 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -AAS C1 C[6](C[6]C[6]H)2(SNOO){1|C<3>,1|H<1>} -AAS C2 C[6](C[6]C[6]S)(C[6]C[6])(H){1|C<3>,1|H<1>,1|N<3>} -AAS C3 C[6](C[6]C[6]H)(C[6]C[6]N){1|C<3>,1|H<1>,1|S<4>} -AAS C4 C[6](C[6]C[6]H)(C[6]C[6])(NHH){1|C<3>,2|H<1>} -AAS C5 C[6](C[6]C[6]H)(C[6]C[6]N)(H){1|C<3>,1|S<4>} -AAS C6 C[6](C[6]C[6]H)(C[6]C[6]S)(H){1|C<2>,1|H<1>,1|N<3>} +AAS C1 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,1|H<1>} +AAS C2 C[6a](C[6a]C[6a]S)(C[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +AAS C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|S<4>} +AAS C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(NHH){1|C<3>,2|H<1>} +AAS C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|S<4>} +AAS C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|H<1>,1|N<3>} AAS C7 C(CH3)(O)2 AAS C8 C(COO)(H)3 -AAS S1 S(C[6]C[6]2)(NHH)(O)2 -AAS O1 O(SC[6]NO) -AAS O2 O(SC[6]NO) +AAS S1 S(C[6a]C[6a]2)(NHH)(O)2 +AAS O1 O(SC[6a]NO) +AAS O2 O(SC[6a]NO) AAS O3 O(CCO) AAS O4 O(CCO) -AAS N1 N(SC[6]OO)(H)2 -AAS N2 N(C[6]C[6]2)(H)2 -AAS H2 H(C[6]C[6]2) -AAS H5 H(C[6]C[6]2) -AAS H6 H(C[6]C[6]2) +AAS N1 N(SC[6a]OO)(H)2 +AAS N2 N(C[6a]C[6a]2)(H)2 +AAS H2 H(C[6a]C[6a]2) +AAS H5 H(C[6a]C[6a]2) +AAS H6 H(C[6a]C[6a]2) AAS H81 H(CCHH) AAS H82 H(CCHH) AAS H83 H(CCHH) AAS HN11 H(NHS) AAS HN12 H(NHS) -AAS HN21 H(NC[6]H) -AAS HN22 H(NC[6]H) +AAS HN21 H(NC[6a]H) +AAS HN22 H(NC[6a]H) loop_ _chem_comp_bond.comp_id @@ -121,32 +121,32 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AAS C3 HG SING n 2.460 0.04 2.460 0.04 -AAS HG O3 SING n 2.380 0.04 2.380 0.04 -AAS C1 C2 DOUBLE n 1.388 0.0152 1.388 0.0152 -AAS C1 C6 SINGLE n 1.386 0.0124 1.386 0.0124 -AAS C1 S1 SINGLE n 1.759 0.0114 1.759 0.0114 -AAS C2 C3 SINGLE n 1.385 0.0200 1.385 0.0200 -AAS C3 C4 DOUBLE n 1.385 0.0200 1.385 0.0200 -AAS C4 C5 SINGLE n 1.401 0.0200 1.401 0.0200 -AAS C4 N2 SINGLE n 1.290 0.0200 1.290 0.0200 -AAS C5 C6 DOUBLE n 1.375 0.0200 1.375 0.0200 +AAS C3 HG SINGLE n 2.08 0.03 2.08 0.03 +AAS HG O3 SINGLE n 2.09 0.04 2.09 0.04 +AAS C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 +AAS C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 +AAS C1 S1 SINGLE n 1.767 0.0100 1.767 0.0100 +AAS C2 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +AAS C3 C4 DOUBLE y 1.391 0.0200 1.391 0.0200 +AAS C4 C5 SINGLE y 1.390 0.0140 1.390 0.0140 +AAS C4 N2 SINGLE n 1.335 0.0136 1.335 0.0136 +AAS C5 C6 DOUBLE y 1.380 0.0100 1.380 0.0100 AAS C7 C8 SINGLE n 1.502 0.0200 1.502 0.0200 AAS C7 O3 SINGLE n 1.251 0.0200 1.251 0.0200 AAS C7 O4 DOUBLE n 1.251 0.0200 1.251 0.0200 -AAS S1 O1 DOUBLE n 1.432 0.0100 1.432 0.0100 -AAS S1 O2 DOUBLE n 1.432 0.0100 1.432 0.0100 -AAS S1 N1 SINGLE n 1.599 0.0128 1.599 0.0128 -AAS C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 -AAS C5 H5 SINGLE n 1.085 0.0150 0.946 0.0200 -AAS C6 H6 SINGLE n 1.085 0.0150 0.946 0.0200 +AAS S1 O1 DOUBLE n 1.426 0.0100 1.426 0.0100 +AAS S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +AAS S1 N1 SINGLE n 1.602 0.0108 1.602 0.0108 +AAS C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +AAS C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +AAS C6 H6 SINGLE n 1.085 0.0150 0.937 0.0168 AAS C8 H81 SINGLE n 1.092 0.0100 0.969 0.0158 AAS C8 H82 SINGLE n 1.092 0.0100 0.969 0.0158 AAS C8 H83 SINGLE n 1.092 0.0100 0.969 0.0158 -AAS N1 HN11 SINGLE n 1.018 0.0520 0.861 0.0200 -AAS N1 HN12 SINGLE n 1.018 0.0520 0.861 0.0200 -AAS N2 HN21 SINGLE n 1.013 0.0120 0.877 0.0200 -AAS N2 HN22 SINGLE n 1.013 0.0120 0.877 0.0200 +AAS N1 HN11 SINGLE n 1.018 0.0520 0.860 0.0200 +AAS N1 HN12 SINGLE n 1.018 0.0520 0.860 0.0200 +AAS N2 HN21 SINGLE n 1.013 0.0120 0.880 0.0200 +AAS N2 HN22 SINGLE n 1.013 0.0120 0.880 0.0200 loop_ _chem_comp_angle.comp_id @@ -155,25 +155,25 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AAS HG C3 C2 125.2645 5.0 -AAS HG C3 C4 125.2645 5.0 +AAS HG C3 C2 119.8015 5.0 +AAS HG C3 C4 119.8015 5.0 AAS HG O3 C7 109.47 5.0 -AAS C2 C1 C6 118.644 2.96 -AAS C2 C1 S1 121.319 3.00 -AAS C6 C1 S1 120.037 1.50 -AAS C1 C2 C3 120.550 3.00 -AAS C1 C2 H2 118.517 3.00 -AAS C3 C2 H2 120.933 3.00 -AAS C2 C3 C4 109.471 3.00 -AAS C3 C4 C5 119.401 3.00 -AAS C3 C4 N2 120.272 3.00 -AAS C5 C4 N2 120.328 1.50 -AAS C4 C5 C6 120.679 1.50 -AAS C4 C5 H5 118.832 3.00 -AAS C6 C5 H5 120.489 1.50 -AAS C1 C6 C5 120.049 1.50 -AAS C1 C6 H6 119.186 3.00 -AAS C5 C6 H6 120.765 1.50 +AAS C2 C1 C6 118.955 1.50 +AAS C2 C1 S1 120.371 1.50 +AAS C6 C1 S1 120.674 1.50 +AAS C1 C2 C3 120.397 1.50 +AAS C1 C2 H2 118.905 1.50 +AAS C3 C2 H2 120.698 1.50 +AAS C2 C3 C4 120.397 3.00 +AAS C3 C4 C5 120.397 1.50 +AAS C3 C4 N2 119.067 1.50 +AAS C5 C4 N2 120.536 1.50 +AAS C4 C5 C6 119.577 1.50 +AAS C4 C5 H5 120.527 1.50 +AAS C6 C5 H5 119.896 1.50 +AAS C1 C6 C5 120.276 1.50 +AAS C1 C6 H6 119.962 1.50 +AAS C5 C6 H6 119.761 1.50 AAS C8 C7 O3 117.966 3.00 AAS C8 C7 O4 117.966 3.00 AAS O3 C7 O4 124.069 3.00 @@ -183,18 +183,19 @@ AAS C7 C8 H83 109.683 1.50 AAS H81 C8 H82 109.386 2.29 AAS H81 C8 H83 109.386 2.29 AAS H82 C8 H83 109.386 2.29 -AAS C1 S1 O1 108.181 2.97 -AAS C1 S1 O2 108.181 2.97 -AAS C1 S1 N1 107.526 1.50 -AAS O1 S1 O2 119.454 1.50 -AAS O1 S1 N1 107.290 1.50 -AAS O2 S1 N1 107.290 1.50 -AAS S1 N1 HN11 113.547 3.00 -AAS S1 N1 HN12 113.547 3.00 -AAS HN11 N1 HN12 116.306 3.00 -AAS C4 N2 HN21 119.967 3.00 -AAS C4 N2 HN22 119.967 3.00 -AAS HN21 N2 HN22 120.065 3.00 +AAS C1 S1 O1 107.403 1.50 +AAS C1 S1 O2 107.403 1.50 +AAS C1 S1 N1 108.409 1.50 +AAS O1 S1 O2 119.006 1.50 +AAS O1 S1 N1 107.150 1.50 +AAS O2 S1 N1 107.150 1.50 +AAS S1 N1 HN11 113.417 3.00 +AAS S1 N1 HN12 113.417 3.00 +AAS HN11 N1 HN12 116.246 3.00 +AAS C4 N2 HN21 120.331 3.00 +AAS C4 N2 HN22 120.331 3.00 +AAS HN21 N2 HN22 119.338 3.00 +AAS C3 HG O3 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -206,15 +207,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AAS sp2_sp2_1 S1 C1 C2 C3 180.000 5.0 1 -AAS sp2_sp2_2 S1 C1 C6 C5 180.000 5.0 1 +AAS const_0 S1 C1 C2 C3 180.000 0.0 1 +AAS const_1 S1 C1 C6 C5 180.000 0.0 1 AAS sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 -AAS sp2_sp3_2 C1 C2 C3 C4 0.000 20.0 2 -AAS sp2_sp3_3 C2 C3 C4 N2 180.000 20.0 2 -AAS sp2_sp2_3 C3 C4 N2 HN21 0.000 5.0 2 -AAS sp2_sp2_4 N2 C4 C5 C6 180.000 5.0 1 -AAS sp2_sp2_5 C4 C5 C6 C1 0.000 5.0 1 -AAS sp2_sp3_4 O3 C7 C8 H81 0.000 20.0 6 +AAS const_2 C1 C2 C3 C4 0.000 0.0 1 +AAS const_3 C2 C3 C4 N2 180.000 0.0 1 +AAS sp2_sp2_1 C3 C4 N2 HN21 0.000 5.0 2 +AAS const_4 N2 C4 C5 C6 180.000 0.0 1 +AAS const_5 C4 C5 C6 C1 0.000 0.0 1 +AAS sp2_sp3_2 O3 C7 C8 H81 0.000 20.0 6 AAS sp3_sp3_1 HN11 N1 S1 O1 -60.000 10.0 3 loop_ @@ -232,53 +233,49 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +AAS plan-4 HG 0.060 +AAS plan-4 C3 0.060 +AAS plan-4 C2 0.060 +AAS plan-4 C4 0.060 AAS plan-1 C1 0.020 AAS plan-1 C2 0.020 +AAS plan-1 C3 0.020 +AAS plan-1 C4 0.020 +AAS plan-1 C5 0.020 AAS plan-1 C6 0.020 +AAS plan-1 H2 0.020 +AAS plan-1 H5 0.020 +AAS plan-1 H6 0.020 +AAS plan-1 N2 0.020 AAS plan-1 S1 0.020 -AAS plan-2 C1 0.020 -AAS plan-2 C2 0.020 -AAS plan-2 C3 0.020 -AAS plan-2 H2 0.020 -AAS plan-3 C3 0.020 +AAS plan-2 C7 0.020 +AAS plan-2 C8 0.020 +AAS plan-2 O3 0.020 +AAS plan-2 O4 0.020 AAS plan-3 C4 0.020 -AAS plan-3 C5 0.020 +AAS plan-3 HN21 0.020 +AAS plan-3 HN22 0.020 AAS plan-3 N2 0.020 -AAS plan-4 C4 0.020 -AAS plan-4 C5 0.020 -AAS plan-4 C6 0.020 -AAS plan-4 H5 0.020 -AAS plan-5 C1 0.020 -AAS plan-5 C5 0.020 -AAS plan-5 C6 0.020 -AAS plan-5 H6 0.020 -AAS plan-6 C7 0.020 -AAS plan-6 C8 0.020 -AAS plan-6 O3 0.020 -AAS plan-6 O4 0.020 -AAS plan-7 C4 0.020 -AAS plan-7 HN21 0.020 -AAS plan-7 HN22 0.020 -AAS plan-7 N2 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -AAS ring-1 C1 NO -AAS ring-1 C2 NO -AAS ring-1 C3 NO -AAS ring-1 C4 NO -AAS ring-1 C5 NO -AAS ring-1 C6 NO +AAS ring-1 C1 YES +AAS ring-1 C2 YES +AAS ring-1 C3 YES +AAS ring-1 C4 YES +AAS ring-1 C5 YES +AAS ring-1 C6 YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AAS acedrg 300 "dictionary generator" -AAS acedrg_database 12 "data source" -AAS rdkit 2019.09.1 "Chemoinformatics tool" -AAS servalcat 0.4.88 'optimization tool' +AAS acedrg 311 'dictionary generator' +AAS 'acedrg_database' 12 'data source' +AAS rdkit 2019.09.1 'Chemoinformatics tool' +AAS servalcat 0.4.93 'optimization tool' +AAS metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AC9.cif b/a/AC9.cif index b457000e9d..95b944ed6e 100644 --- a/a/AC9.cif +++ b/a/AC9.cif @@ -20,49 +20,49 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AC9 CR CR CR CR 3.00 36.122 -8.452 45.009 -AC9 O1 O1 O O 0 36.610 -9.498 43.287 -AC9 O2 O2 O OC -1 37.225 -6.897 44.193 -AC9 O3 O3 O O 0 37.602 -9.905 45.001 -AC9 O4 O4 O OC -1 36.380 -8.418 47.067 -AC9 O5 O5 O O 0 35.673 -10.465 44.797 -AC9 O6 O6 O OC -1 34.116 -8.121 44.599 -AC9 C1 C1 C C 0 36.198 -8.904 42.274 -AC9 C2 C2 C C1 0 36.258 -7.487 42.146 -AC9 C3 C3 C C 0 36.760 -6.547 43.092 -AC9 C4 C4 C CH3 0 35.620 -9.737 41.161 -AC9 C5 C5 C CH3 0 36.742 -5.076 42.776 -AC9 C6 C6 C C 0 38.658 -9.471 45.496 -AC9 C7 C7 C C1 0 38.670 -8.616 46.636 -AC9 C8 C8 C C 0 37.551 -8.127 47.370 -AC9 C9 C9 C CH3 0 39.954 -9.879 44.848 -AC9 C10 C10 C CH3 0 37.764 -7.227 48.557 -AC9 C11 C11 C C 0 34.801 -10.816 45.614 -AC9 C12 C12 C C1 0 33.686 -9.990 45.937 -AC9 C13 C13 C C 0 33.386 -8.694 45.428 -AC9 C14 C14 C CH3 0 34.957 -12.162 46.268 -AC9 C15 C15 C CH3 0 32.149 -7.972 45.890 -AC9 H2 H2 H H 0 35.922 -7.122 41.327 -AC9 H41 H41 H H 0 35.642 -10.674 41.407 -AC9 H42 H42 H H 0 36.139 -9.606 40.354 -AC9 H43 H43 H H 0 34.703 -9.470 40.998 -AC9 H51 H51 H H 0 37.118 -4.576 43.516 -AC9 H52 H52 H H 0 35.830 -4.787 42.626 -AC9 H53 H53 H H 0 37.266 -4.909 41.978 -AC9 H7 H7 H H 0 39.532 -8.338 46.946 -AC9 H91 H91 H H 0 39.774 -10.453 44.087 -AC9 H92 H92 H H 0 40.501 -10.358 45.488 -AC9 H93 H93 H H 0 40.430 -9.090 44.547 -AC9 H101 H101 H H 0 36.908 -6.977 48.937 -AC9 H102 H102 H H 0 38.236 -6.428 48.279 -AC9 H103 H103 H H 0 38.288 -7.691 49.227 -AC9 H12 H12 H H 0 33.065 -10.349 46.571 -AC9 H141 H141 H H 0 35.761 -12.595 45.942 -AC9 H142 H142 H H 0 34.189 -12.716 46.059 -AC9 H143 H143 H H 0 35.019 -12.052 47.228 -AC9 H151 H151 H H 0 32.091 -7.108 45.453 -AC9 H152 H152 H H 0 32.187 -7.842 46.849 -AC9 H153 H153 H H 0 31.364 -8.495 45.669 +AC9 CR CR CR CR 3.00 36.266 -8.755 44.771 +AC9 O1 O1 O O 0 36.144 -9.525 42.962 +AC9 O2 O2 O OC -1 36.892 -7.002 44.124 +AC9 O3 O3 O O 0 38.146 -9.336 44.676 +AC9 O4 O4 O OC -1 36.361 -8.048 46.608 +AC9 O5 O5 O O 0 35.812 -10.559 45.421 +AC9 O6 O6 O OC -1 34.394 -8.145 44.682 +AC9 C1 C1 C C 0 35.811 -8.806 42.003 +AC9 C2 C2 C C1 0 35.990 -7.394 41.985 +AC9 C3 C3 C C 0 36.513 -6.567 43.020 +AC9 C4 C4 C CH3 0 35.189 -9.490 40.816 +AC9 C5 C5 C CH3 0 36.632 -5.085 42.787 +AC9 C6 C6 C C 0 38.917 -9.323 45.651 +AC9 C7 C7 C C1 0 38.585 -8.787 46.926 +AC9 C8 C8 C C 0 37.362 -8.185 47.338 +AC9 C9 C9 C CH3 0 40.285 -9.914 45.440 +AC9 C10 C10 C CH3 0 37.253 -7.666 48.747 +AC9 C11 C11 C C 0 34.749 -10.793 46.025 +AC9 C12 C12 C C1 0 33.634 -9.910 46.038 +AC9 C13 C13 C C 0 33.501 -8.656 45.380 +AC9 C14 C14 C CH3 0 34.654 -12.103 46.762 +AC9 C15 C15 C CH3 0 32.209 -7.893 45.507 +AC9 H2 H2 H H 0 35.727 -6.947 41.180 +AC9 H41 H41 H H 0 35.100 -10.439 40.992 +AC9 H42 H42 H H 0 35.749 -9.361 40.036 +AC9 H43 H43 H H 0 34.313 -9.113 40.645 +AC9 H51 H51 H H 0 37.005 -4.657 43.573 +AC9 H52 H52 H H 0 35.756 -4.712 42.606 +AC9 H53 H53 H H 0 37.212 -4.920 42.029 +AC9 H7 H7 H H 0 39.271 -8.838 47.592 +AC9 H91 H91 H H 0 40.365 -10.243 44.531 +AC9 H92 H92 H H 0 40.421 -10.648 46.058 +AC9 H93 H93 H H 0 40.960 -9.236 45.595 +AC9 H101 H101 H H 0 36.384 -7.259 48.882 +AC9 H102 H102 H H 0 37.943 -7.003 48.903 +AC9 H103 H103 H H 0 37.365 -8.397 49.372 +AC9 H12 H12 H H 0 32.879 -10.195 46.554 +AC9 H141 H141 H H 0 35.494 -12.581 46.691 +AC9 H142 H142 H H 0 33.946 -12.641 46.377 +AC9 H143 H143 H H 0 34.458 -11.937 47.696 +AC9 H151 H151 H H 0 32.277 -7.050 45.033 +AC9 H152 H152 H H 0 32.024 -7.721 46.442 +AC9 H153 H153 H H 0 31.485 -8.415 45.129 loop_ _chem_comp_tree.comp_id @@ -174,12 +174,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AC9 CR O1 SING n 2.070 0.04 2.070 0.04 -AC9 CR O2 SING n 2.070 0.04 2.070 0.04 -AC9 CR O3 SING n 2.070 0.04 2.070 0.04 -AC9 CR O4 SING n 2.070 0.04 2.070 0.04 -AC9 CR O5 SING n 2.070 0.04 2.070 0.04 -AC9 CR O6 SING n 2.070 0.04 2.070 0.04 +AC9 CR O1 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O2 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O3 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O4 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O5 SINGLE n 1.97 0.01 1.97 0.01 +AC9 CR O6 SINGLE n 1.97 0.01 1.97 0.01 AC9 O1 C1 DOUBLE n 1.242 0.0200 1.242 0.0200 AC9 O2 C3 SINGLE n 1.242 0.0200 1.242 0.0200 AC9 O3 C6 DOUBLE n 1.242 0.0200 1.242 0.0200 @@ -296,6 +296,21 @@ AC9 C13 C15 H153 109.680 1.50 AC9 H151 C15 H152 109.384 2.05 AC9 H151 C15 H153 109.384 2.05 AC9 H152 C15 H153 109.384 2.05 +AC9 O1 CR O2 90.0 4.66 +AC9 O1 CR O3 90.0 4.66 +AC9 O1 CR O4 180.0 6.08 +AC9 O1 CR O5 90.0 4.66 +AC9 O1 CR O6 90.0 4.66 +AC9 O2 CR O3 90.0 4.66 +AC9 O2 CR O4 90.0 4.66 +AC9 O2 CR O5 180.0 6.08 +AC9 O2 CR O6 90.0 4.66 +AC9 O3 CR O4 90.0 4.66 +AC9 O3 CR O5 90.0 4.66 +AC9 O3 CR O6 180.0 6.08 +AC9 O4 CR O5 90.0 4.66 +AC9 O4 CR O6 90.0 4.66 +AC9 O5 CR O6 90.0 4.66 loop_ _chem_comp_tor.comp_id @@ -367,7 +382,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AC9 acedrg 300 "dictionary generator" -AC9 acedrg_database 12 "data source" -AC9 rdkit 2019.09.1 "Chemoinformatics tool" -AC9 servalcat 0.4.88 'optimization tool' +AC9 acedrg 311 'dictionary generator' +AC9 'acedrg_database' 12 'data source' +AC9 rdkit 2019.09.1 'Chemoinformatics tool' +AC9 servalcat 0.4.93 'optimization tool' +AC9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AD9.cif b/a/AD9.cif index 6a83acd3a1..b1ad209886 100644 --- a/a/AD9.cif +++ b/a/AD9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AD9 AD9 "ADP METAVANADATE" NON-POLYMER 44 30 . data_comp_AD9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AD9 VG VG V V 5.00 63.370 40.395 -28.248 -AD9 O1G O1G O O -2 63.041 38.853 -28.699 -AD9 O2G O2G O OC -1 64.810 41.078 -28.633 -AD9 O3G O3G O OC -1 62.243 41.282 -27.453 -AD9 PB PB P P 0 64.682 39.190 -25.217 -AD9 O1B O1B O O 0 66.184 38.998 -25.293 -AD9 O2B O2B O OP -1 63.964 37.937 -24.757 -AD9 O3B O3B O OP -1 64.108 39.742 -26.507 -AD9 PA PA P P 0 65.280 41.479 -23.427 -AD9 O1A O1A O O 0 66.610 40.929 -23.061 -AD9 O2A O2A O OP -1 65.254 42.653 -24.338 -AD9 O3A O3A O O2 0 64.400 40.305 -24.074 -AD9 "O5'" O5' O O2 0 64.483 41.797 -22.074 -AD9 "C5'" C5' C CH2 0 63.121 42.311 -22.170 -AD9 "C4'" C4' C CH1 0 62.719 42.963 -20.865 -AD9 "O4'" O4' O O2 0 62.919 42.034 -19.779 -AD9 "C3'" C3' C CH1 0 63.511 44.212 -20.455 -AD9 "O3'" O3' O OH1 0 62.940 45.357 -21.079 -AD9 "C2'" C2' C CH1 0 63.375 44.214 -18.924 -AD9 "O2'" O2' O OH1 0 62.212 44.884 -18.477 -AD9 "C1'" C1' C CH1 0 63.319 42.717 -18.593 -AD9 N9 N9 N NR5 0 64.596 42.168 -18.123 -AD9 C8 C8 C CR15 0 65.507 41.394 -18.799 -AD9 N7 N7 N NRD5 0 66.556 41.065 -18.085 -AD9 C5 C5 C CR56 0 66.323 41.660 -16.854 -AD9 C6 C6 C CR6 0 67.074 41.681 -15.664 -AD9 N6 N6 N NH2 0 68.248 41.067 -15.518 -AD9 N1 N1 N NRD6 0 66.558 42.369 -14.616 -AD9 C2 C2 C CR16 0 65.379 42.983 -14.770 -AD9 C4 C4 C CR56 0 65.120 42.341 -16.863 -AD9 N3 N3 N NRD6 0 64.590 43.030 -15.838 -AD9 H2G1 H2G1 H H 0 65.693 41.512 -28.877 -AD9 H3G1 H3G1 H H 0 61.553 41.839 -26.961 -AD9 "H5'1" H5'1 H H 0 62.498 41.568 -22.371 -AD9 "H5'2" H5'2 H H 0 63.058 42.975 -22.904 -AD9 "H4'" H4' H H 0 61.755 43.192 -20.921 -AD9 "H3'" H3' H H 0 64.468 44.133 -20.710 -AD9 HA HA H H 0 63.426 46.033 -20.958 -AD9 "H2'" H2' H H 0 64.183 44.617 -18.514 -AD9 HB HB H H 0 62.237 44.998 -17.643 -AD9 "H1'" H1' H H 0 62.613 42.565 -17.878 -AD9 H8 H8 H H 0 65.389 41.124 -19.691 -AD9 H6N1 H6N1 H H 0 68.680 41.110 -14.751 -AD9 H6N2 H6N2 H H 0 68.595 40.616 -16.191 -AD9 H2 H2 H H 0 65.063 43.448 -14.010 +AD9 VG VG V V 5.00 63.420 39.829 -28.241 +AD9 O1G O1G O O -1 64.892 38.568 -28.342 +AD9 O2G O2G O O -1 62.648 41.564 -28.588 +AD9 O3G O3G O O -1 62.189 38.974 -27.651 +AD9 PB PB P P 0 64.776 39.789 -25.525 +AD9 O1B O1B O O 0 66.287 39.662 -25.520 +AD9 O2B O2B O OP -1 64.084 38.443 -25.425 +AD9 O3B O3B O OP -1 64.276 40.658 -26.668 +AD9 PA PA P P 0 65.207 41.520 -23.169 +AD9 O1A O1A O O 0 66.416 40.777 -22.730 +AD9 O2A O2A O OP -1 65.419 42.848 -23.805 +AD9 O3A O3A O O2 0 64.376 40.586 -24.172 +AD9 "O5'" O5' O O2 0 64.202 41.625 -21.925 +AD9 "C5'" C5' C CH2 0 62.948 42.362 -22.080 +AD9 "C4'" C4' C CH1 0 62.661 43.160 -20.827 +AD9 "O4'" O4' O O2 0 62.655 42.276 -19.685 +AD9 "C3'" C3' C CH1 0 63.675 44.256 -20.471 +AD9 "O3'" O3' O OH1 0 63.314 45.463 -21.133 +AD9 "C2'" C2' C CH1 0 63.566 44.342 -18.941 +AD9 "O2'" O2' O OH1 0 62.549 45.226 -18.511 +AD9 "C1'" C1' C CH1 0 63.249 42.893 -18.545 +AD9 N9 N9 N NR5 0 64.412 42.105 -18.115 +AD9 C8 C8 C CR15 0 65.025 41.058 -18.761 +AD9 N7 N7 N NRD5 0 66.045 40.555 -18.111 +AD9 C5 C5 C CR56 0 66.111 41.316 -16.954 +AD9 C6 C6 C CR6 0 66.985 41.272 -15.852 +AD9 N6 N6 N NH2 0 67.988 40.401 -15.737 +AD9 N1 N1 N NRD6 0 66.779 42.172 -14.859 +AD9 C2 C2 C CR16 0 65.770 43.041 -14.982 +AD9 C4 C4 C CR56 0 65.111 42.271 -16.941 +AD9 N3 N3 N NRD6 0 64.890 43.173 -15.969 +AD9 H2G1 H2G1 H H 0 61.839 41.468 -28.881 +AD9 H3G1 H3G1 H H 0 61.443 39.296 -27.949 +AD9 "H5'1" H5'1 H H 0 62.207 41.724 -22.238 +AD9 "H5'2" H5'2 H H 0 62.999 42.975 -22.857 +AD9 "H4'" H4' H H 0 61.763 43.568 -20.923 +AD9 "H3'" H3' H H 0 64.599 43.997 -20.729 +AD9 HA HA H H 0 63.918 46.042 -21.043 +AD9 "H2'" H2' H H 0 64.439 44.609 -18.555 +AD9 HB HB H H 0 62.607 45.367 -17.683 +AD9 "H1'" H1' H H 0 62.564 42.902 -17.794 +AD9 H8 H8 H H 0 64.739 40.730 -19.592 +AD9 H6N1 H6N1 H H 0 68.508 40.414 -15.026 +AD9 H6N2 H6N2 H H 0 68.132 39.810 -16.374 +AD9 H2 H2 H H 0 65.668 43.648 -14.264 loop_ _chem_comp_tree.comp_id @@ -181,10 +180,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AD9 VG O1G DOUB n 1.64 0.03 1.64 0.03 -AD9 VG O2G SING n 1.64 0.03 1.64 0.03 -AD9 VG O3G SING n 1.64 0.03 1.64 0.03 -AD9 VG O3B SING n 2.0 0.04 2.0 0.04 +AD9 VG O1G SINGLE n 1.93 0.06 1.93 0.06 +AD9 VG O2G SINGLE n 1.93 0.06 1.93 0.06 +AD9 VG O3G SINGLE n 1.61 0.03 1.61 0.03 +AD9 VG O3B SINGLE n 1.93 0.06 1.93 0.06 AD9 PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 AD9 PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 AD9 PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 @@ -214,8 +213,8 @@ AD9 C6 N1 DOUBLE y 1.355 0.0106 1.355 0.0106 AD9 N1 C2 SINGLE y 1.338 0.0100 1.338 0.0100 AD9 C2 N3 DOUBLE y 1.329 0.0100 1.329 0.0100 AD9 C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 -AD9 O2G H2G1 SINGLE n 0.966 0.0059 1.014 0.0200 -AD9 O3G H3G1 SINGLE n 0.966 0.0059 1.014 0.0200 +AD9 O2G H2G1 SINGLE n 0.972 0.0180 0.866 0.0200 +AD9 O3G H3G1 SINGLE n 0.972 0.0180 0.866 0.0200 AD9 "C5'" "H5'1" SINGLE n 1.092 0.0100 0.991 0.0200 AD9 "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 AD9 "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 @@ -236,9 +235,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AD9 VG O2G H2G1 180.00 5.0 -AD9 VG O3G H3G1 180.00 5.0 -AD9 VG O3B PB 180.00 5.0 +AD9 VG O2G H2G1 109.47 5.0 +AD9 VG O3G H3G1 109.47 5.0 +AD9 VG O3B PB 109.47 5.0 AD9 O1B PB O2B 112.609 3.00 AD9 O1B PB O3B 112.609 3.00 AD9 O1B PB O3A 106.004 3.00 @@ -310,12 +309,12 @@ AD9 N9 C4 C5 105.797 1.50 AD9 N9 C4 N3 127.848 1.50 AD9 C5 C4 N3 126.355 1.50 AD9 C2 N3 C4 111.101 1.50 -AD9 O1G VG O3G 119.941 9.227 -AD9 O1G VG O3B 90.478 6.018 -AD9 O1G VG O2G 119.941 9.227 -AD9 O3G VG O3B 90.478 6.018 -AD9 O3G VG O2G 119.941 9.227 -AD9 O3B VG O2G 90.478 6.018 +AD9 O1G VG O3G 103.81 3.11 +AD9 O1G VG O3B 86.69 2.95 +AD9 O1G VG O2G 152.13 5.66 +AD9 O3G VG O3B 103.81 3.11 +AD9 O3G VG O2G 103.81 3.11 +AD9 O3B VG O2G 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -327,35 +326,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AD9 sp3_sp3_34 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -AD9 sp3_sp3_37 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -AD9 sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -AD9 sp3_sp3_50 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -AD9 sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -AD9 sp3_sp3_55 "C4'" "C3'" "O3'" HA 180.000 10.0 3 -AD9 sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -AD9 sp3_sp3_58 "C3'" "C2'" "O2'" HB 180.000 10.0 3 -AD9 sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -AD9 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 -AD9 const_13 N7 C8 N9 C4 0.000 0.0 1 -AD9 const_16 H8 C8 N9 "C1'" 0.000 0.0 1 -AD9 const_25 C5 C4 N9 C8 0.000 0.0 1 -AD9 const_28 N3 C4 N9 "C1'" 0.000 0.0 1 -AD9 const_17 N9 C8 N7 C5 0.000 0.0 1 -AD9 const_19 C4 C5 N7 C8 0.000 0.0 1 -AD9 const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 -AD9 const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 -AD9 const_21 N9 C4 C5 N7 0.000 0.0 1 -AD9 const_24 N3 C4 C5 C6 0.000 0.0 1 -AD9 sp2_sp2_29 C5 C6 N6 H6N1 180.000 5.0 2 -AD9 sp2_sp2_32 N1 C6 N6 H6N2 180.000 5.0 2 -AD9 const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 -AD9 const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 -AD9 const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 -AD9 const_11 C5 C4 N3 C2 0.000 0.0 1 -AD9 sp3_sp3_27 PA O3A PB O1B 60.000 10.0 3 -AD9 sp3_sp3_30 PB O3A PA O1A 60.000 10.0 3 -AD9 sp3_sp3_33 "C5'" "O5'" PA O1A 60.000 10.0 3 +AD9 sp3_sp3_1 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AD9 sp3_sp3_2 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AD9 sp3_sp3_3 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AD9 sp3_sp3_4 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AD9 sp3_sp3_5 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AD9 sp3_sp3_6 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +AD9 sp3_sp3_7 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AD9 sp3_sp3_8 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +AD9 sp3_sp3_9 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AD9 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AD9 const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AD9 const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AD9 const_2 N9 C8 N7 C5 0.000 0.0 1 +AD9 const_3 C6 C5 N7 C8 180.000 0.0 1 +AD9 const_4 N7 C5 C6 N6 0.000 0.0 1 +AD9 const_5 N9 C4 C5 N7 0.000 0.0 1 +AD9 sp2_sp2_1 C5 C6 N6 H6N1 180.000 5.0 2 +AD9 const_6 N6 C6 N1 C2 180.000 0.0 1 +AD9 const_7 N3 C2 N1 C6 0.000 0.0 1 +AD9 const_8 N1 C2 N3 C4 0.000 0.0 1 +AD9 const_9 N9 C4 N3 C2 180.000 0.0 1 +AD9 sp3_sp3_10 PA O3A PB O1B 60.000 10.0 3 +AD9 sp3_sp3_11 PB O3A PA O1A 60.000 10.0 3 +AD9 sp3_sp3_12 "C5'" "O5'" PA O1A 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -365,12 +359,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AD9 chir_1 PA O3A "O5'" O2A both -AD9 chir_2 "C4'" "O4'" "C3'" "C5'" negative -AD9 chir_3 "C3'" "O3'" "C4'" "C2'" positive -AD9 chir_4 "C2'" "O2'" "C1'" "C3'" negative -AD9 chir_5 "C1'" "O4'" N9 "C2'" negative -AD9 chir_6 PB O3A O2B O3B both +AD9 chir_1 PB O3A O2B O3B both +AD9 chir_2 PA O3A "O5'" O2A both +AD9 chir_3 "C4'" "O4'" "C3'" "C5'" negative +AD9 chir_4 "C3'" "O3'" "C4'" "C2'" positive +AD9 chir_5 "C2'" "O2'" "C1'" "C3'" negative +AD9 chir_6 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -428,14 +422,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AD9 acedrg 287 "dictionary generator" -AD9 acedrg_database 12 "data source" -AD9 rdkit 2019.09.1 "Chemoinformatics tool" -AD9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AD9 servalcat 0.4.62 'optimization tool' +AD9 acedrg 311 'dictionary generator' +AD9 'acedrg_database' 12 'data source' +AD9 rdkit 2019.09.1 'Chemoinformatics tool' +AD9 servalcat 0.4.93 'optimization tool' +AD9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/ADW.cif b/a/ADW.cif index b33200ab09..ffa61ad869 100644 --- a/a/ADW.cif +++ b/a/ADW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ADW ADW "ADENOSINE-5'-DITUNGSTATE" NON-POLYMER 40 25 . data_comp_ADW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ADW WB WB W W 6.00 43.315 32.044 48.709 -ADW WA WA W W 6.00 40.225 32.264 49.678 -ADW O1B O1B O O -2 44.068 33.212 49.806 -ADW O2B O2B O O -1 44.191 32.039 47.171 -ADW O3B O3B O O -1 43.381 30.428 49.428 -ADW O1A O1A O O -2 39.689 30.695 48.792 -ADW O2A O2A O O -1 39.517 33.926 49.162 -ADW O3A O3A O O -2 41.625 32.490 48.429 -ADW "O5'" O5' O OC -1 41.497 32.183 51.039 -ADW "C5'" C5' C CH2 0 41.003 31.491 52.195 -ADW "C4'" C4' C CH1 0 41.498 32.159 53.426 -ADW "O4'" O4' O O2 0 40.831 31.536 54.560 -ADW "C3'" C3' C CH1 0 43.007 32.129 53.745 -ADW "O3'" O3' O OH1 0 43.463 33.452 54.012 -ADW "C2'" C2' C CH1 0 43.116 31.188 54.957 -ADW "O2'" O2' O OH1 0 44.174 31.539 55.827 -ADW "C1'" C1' C CH1 0 41.755 31.377 55.629 -ADW N9 N9 N NR5 0 41.345 30.239 56.455 -ADW C8 C8 C CR15 0 40.809 29.046 56.040 -ADW N7 N7 N NRD5 0 40.543 28.217 57.020 -ADW C5 C5 C CR56 0 40.932 28.909 58.158 -ADW C6 C6 C CR6 0 40.905 28.565 59.522 -ADW N6 N6 N NH2 0 40.453 27.398 59.983 -ADW N1 N1 N NRD6 0 41.368 29.483 60.405 -ADW C2 C2 C CR16 0 41.819 30.652 59.937 -ADW N3 N3 N NRD6 0 41.892 31.082 58.681 -ADW C4 C4 C CR56 0 41.428 30.155 57.824 -ADW HOB2 HOB2 H H 0 43.655 32.271 46.533 -ADW HOB3 HOB3 H H 0 42.576 30.128 49.535 -ADW HOA2 HOA2 H H 0 38.682 33.968 49.390 -ADW "H5'1" H5'1 H H 0 41.309 30.549 52.179 -ADW "H5'2" H5'2 H H 0 40.013 31.504 52.189 -ADW "H4'" H4' H H 0 41.200 33.098 53.359 -ADW "H3'" H3' H H 0 43.521 31.752 52.984 -ADW "HO3'" HO3' H H 0 44.302 33.471 54.070 -ADW "H2'" H2' H H 0 43.212 30.249 54.654 -ADW "HO2'" HO2' H H 0 44.304 30.932 56.395 -ADW "H1'" H1' H H 0 41.775 32.219 56.202 -ADW H8 H8 H H 0 40.646 28.845 55.134 -ADW HN61 HN61 H H 0 40.457 27.230 60.848 -ADW HN62 HN62 H H 0 40.150 26.791 59.421 -ADW H2 H2 H H 0 42.131 31.259 60.592 +ADW WB WB W W 6.00 43.178 31.929 48.988 +ADW WA WA W W 6.00 40.464 32.640 49.550 +ADW O1B O1B O O -1 43.451 33.453 49.847 +ADW O2B O2B O O -1 43.379 32.195 47.250 +ADW O3B O3B O O -1 44.356 30.728 49.536 +ADW O1A O1A O O -1 39.098 31.603 49.699 +ADW O2A O2A O O -1 40.140 32.607 47.871 +ADW O3A O3A O O -2 41.543 31.328 49.310 +ADW "O5'" O5' O OC -1 40.850 32.813 51.249 +ADW "C5'" C5' C CH2 0 40.659 31.800 52.254 +ADW "C4'" C4' C CH1 0 41.354 32.221 53.497 +ADW "O4'" O4' O O2 0 40.790 31.457 54.600 +ADW "C3'" C3' C CH1 0 42.885 32.049 53.594 +ADW "O3'" O3' O OH1 0 43.487 33.317 53.838 +ADW "C2'" C2' C CH1 0 43.082 31.048 54.746 +ADW "O2'" O2' O OH1 0 44.238 31.315 55.514 +ADW "C1'" C1' C CH1 0 41.809 31.252 55.569 +ADW N9 N9 N NR5 0 41.424 30.123 56.421 +ADW C8 C8 C CR15 0 41.065 28.857 56.031 +ADW N7 N7 N NRD5 0 40.767 28.060 57.029 +ADW C5 C5 C CR56 0 40.933 28.857 58.153 +ADW C6 C6 C CR6 0 40.766 28.592 59.526 +ADW N6 N6 N NH2 0 40.381 27.410 60.010 +ADW N1 N1 N NRD6 0 41.012 29.606 60.390 +ADW C2 C2 C CR16 0 41.397 30.789 59.897 +ADW N3 N3 N NRD6 0 41.587 31.149 58.633 +ADW C4 C4 C CR56 0 41.336 30.129 57.794 +ADW HOB2 HOB2 H H 0 42.613 32.112 46.855 +ADW HOB3 HOB3 H H 0 43.939 30.027 49.825 +ADW HOA2 HOA2 H H 0 39.433 33.080 47.705 +ADW "H5'1" H5'1 H H 0 41.021 30.933 51.938 +ADW "H5'2" H5'2 H H 0 39.691 31.694 52.436 +ADW "H4'" H4' H H 0 41.127 33.174 53.624 +ADW "H3'" H3' H H 0 43.252 31.667 52.755 +ADW "HO3'" HO3' H H 0 44.325 33.265 53.775 +ADW "H2'" H2' H H 0 43.109 30.123 54.391 +ADW "HO2'" HO2' H H 0 44.402 30.676 56.037 +ADW "H1'" H1' H H 0 41.913 32.086 56.147 +ADW H8 H8 H H 0 41.043 28.586 55.129 +ADW HN61 HN61 H H 0 40.291 27.295 60.879 +ADW HN62 HN62 H H 0 40.216 26.742 59.461 +ADW H2 H2 H H 0 41.557 31.464 60.541 loop_ _chem_comp_tree.comp_id @@ -171,14 +170,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ADW WB O1B DOUB n 1.77 0.03 1.77 0.03 -ADW WB O2B SING n 1.77 0.03 1.77 0.03 -ADW WB O3B SING n 1.77 0.03 1.77 0.03 -ADW WB O3A SING n 1.77 0.03 1.77 0.03 -ADW WA O1A DOUB n 1.88 0.1 1.88 0.1 -ADW WA O2A SING n 1.88 0.1 1.88 0.1 -ADW WA O3A SING n 1.88 0.1 1.88 0.1 -ADW WA "O5'" SING n 1.88 0.1 1.88 0.1 +ADW WB O1B SINGLE n 1.77 0.03 1.77 0.03 +ADW WB O2B SINGLE n 1.77 0.03 1.77 0.03 +ADW WB O3B SINGLE n 1.77 0.03 1.77 0.03 +ADW WB O3A SINGLE n 1.77 0.03 1.77 0.03 +ADW WA O1A SINGLE n 1.71 0.04 1.71 0.04 +ADW WA O2A SINGLE n 1.71 0.04 1.71 0.04 +ADW WA O3A SINGLE n 1.71 0.04 1.71 0.04 +ADW WA "O5'" SINGLE n 1.71 0.04 1.71 0.04 ADW "O5'" "C5'" SINGLE n 1.432 0.0200 1.432 0.0200 ADW "C5'" "C4'" SINGLE n 1.469 0.0200 1.469 0.0200 ADW "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 @@ -225,6 +224,7 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ADW WB O2B HOB2 109.47 5.0 ADW WB O3B HOB3 109.47 5.0 +ADW WB O3A WA 109.47 5.0 ADW WA O2A HOA2 109.47 5.0 ADW WA "O5'" "C5'" 109.47 5.0 ADW "O5'" "C5'" "C4'" 108.867 3.00 @@ -284,18 +284,18 @@ ADW C2 N3 C4 111.101 1.50 ADW N9 C4 C5 105.797 1.50 ADW N9 C4 N3 127.848 1.50 ADW C5 C4 N3 126.355 1.50 -ADW O1A WA O2A 120.001 5.0 +ADW O1A WA O2A 90.0 5.0 ADW O1A WA O3A 90.0 5.0 -ADW O1A WA "O5'" 119.999 5.0 +ADW O1A WA "O5'" 90.0 5.0 ADW O2A WA O3A 90.0 5.0 -ADW O2A WA "O5'" 120.001 5.0 +ADW O2A WA "O5'" 180.0 5.0 ADW O3A WA "O5'" 90.0 5.0 -ADW O3B WB O1B 109.418 4.542 -ADW O3B WB O2B 109.418 4.542 -ADW O3B WB O3A 109.418 4.542 -ADW O1B WB O2B 109.418 4.542 -ADW O1B WB O3A 109.418 4.542 -ADW O2B WB O3A 109.418 4.542 +ADW O3B WB O1B 109.42 4.54 +ADW O3B WB O2B 109.42 4.54 +ADW O3B WB O3A 109.42 4.54 +ADW O1B WB O2B 109.42 4.54 +ADW O1B WB O3A 109.42 4.54 +ADW O2B WB O3A 109.42 4.54 loop_ _chem_comp_tor.comp_id @@ -307,31 +307,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ADW sp3_sp3_43 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -ADW sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -ADW sp3_sp3_46 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 -ADW sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -ADW sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 -ADW const_13 N7 C8 N9 C4 0.000 0.0 1 -ADW const_16 H8 C8 N9 "C1'" 0.000 0.0 1 -ADW const_25 C5 C4 N9 C8 0.000 0.0 1 -ADW const_28 N3 C4 N9 "C1'" 0.000 0.0 1 -ADW const_17 N9 C8 N7 C5 0.000 0.0 1 -ADW const_19 C4 C5 N7 C8 0.000 0.0 1 -ADW const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 -ADW const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 -ADW const_21 N9 C4 C5 N7 0.000 0.0 1 -ADW const_24 N3 C4 C5 C6 0.000 0.0 1 -ADW sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 -ADW sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 -ADW const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 -ADW const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 -ADW const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 -ADW const_11 C5 C4 N3 C2 0.000 0.0 1 -ADW sp3_sp3_25 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -ADW sp3_sp3_38 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -ADW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -ADW sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +ADW sp3_sp3_1 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +ADW sp3_sp3_2 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +ADW sp3_sp3_3 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +ADW sp3_sp3_4 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +ADW sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +ADW const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +ADW const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +ADW const_2 N9 C8 N7 C5 0.000 0.0 1 +ADW const_3 C6 C5 N7 C8 180.000 0.0 1 +ADW const_4 N7 C5 C6 N6 0.000 0.0 1 +ADW const_5 N9 C4 C5 N7 0.000 0.0 1 +ADW sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +ADW const_6 N6 C6 N1 C2 180.000 0.0 1 +ADW const_7 N3 C2 N1 C6 0.000 0.0 1 +ADW const_8 N1 C2 N3 C4 0.000 0.0 1 +ADW const_9 N9 C4 N3 C2 180.000 0.0 1 +ADW sp3_sp3_5 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +ADW sp3_sp3_6 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +ADW sp3_sp3_7 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +ADW sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -402,14 +397,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ADW acedrg 290 "dictionary generator" -ADW acedrg_database 12 "data source" -ADW rdkit 2019.09.1 "Chemoinformatics tool" -ADW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ADW servalcat 0.4.62 'optimization tool' +ADW acedrg 311 'dictionary generator' +ADW 'acedrg_database' 12 'data source' +ADW rdkit 2019.09.1 'Chemoinformatics tool' +ADW servalcat 0.4.93 'optimization tool' +ADW metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AF3.cif b/a/AF3.cif index 4a2c9658d2..14bc76265c 100644 --- a/a/AF3.cif +++ b/a/AF3.cif @@ -13,16 +13,17 @@ data_comp_AF3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AF3 AL AL AL 0.00 36.736 67.477 -13.512 -AF3 F1 F F -1.00 34.847 67.356 -13.687 -AF3 F2 F F -1.00 37.861 66.832 -14.900 -AF3 F3 F F -1.00 37.498 68.237 -11.947 +AF3 AL AL AL AL 0.00 36.736 67.476 -13.511 +AF3 F1 F1 F F -1.00 34.847 67.357 -13.687 +AF3 F2 F2 F F -1.00 37.861 66.833 -14.901 +AF3 F3 F3 F F -1.00 37.498 68.239 -11.947 loop_ _chem_comp_bond.comp_id @@ -42,11 +43,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AF3 acedrg 302 'dictionary generator' +AF3 acedrg 311 'dictionary generator' AF3 'acedrg_database' 12 'data source' AF3 rdkit 2019.09.1 'Chemoinformatics tool' -AF3 servalcat 0.4.92 'optimization tool' -AF3 metalCoord 0.1.51 'metal coordination analysis' +AF3 metalCoord 0.1.63 'metal coordination analysis' +AF3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,6 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AF3 F1 AL F2 119.999 5.0 -AF3 F1 AL F3 120.001 5.0 -AF3 F2 AL F3 120.001 5.0 +AF3 F1 AL F2 120.0 5.0 +AF3 F1 AL F3 120.0 5.0 +AF3 F2 AL F3 120.0 5.0 diff --git a/a/AG1.cif b/a/AG1.cif index 7258dfa501..12f2761197 100644 --- a/a/AG1.cif +++ b/a/AG1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AG1 AG1 "RUTHENIUM PYRIDOCARBAZOLE" NON-POLYMER 55 39 . data_comp_AG1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,62 +20,62 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AG1 RU RU RU RU 4.00 45.383 80.352 31.476 -AG1 C26 C26 C CR6 0 42.124 82.534 36.211 -AG1 C25 C25 C CR16 0 42.353 83.246 35.023 -AG1 C24 C24 C CR16 0 43.046 82.680 33.981 -AG1 C23 C23 C CR56 0 43.519 81.384 34.129 -AG1 C28 C28 C CR56 0 43.296 80.655 35.320 -AG1 C27 C27 C CR16 0 42.589 81.248 36.365 -AG1 C22 C22 C CR56 0 44.469 79.389 33.854 -AG1 C29 C29 C CR56 0 43.920 79.366 35.119 -AG1 C40 C40 C CR66 0 45.171 78.277 33.310 -AG1 C34 C34 C CR66 0 45.321 77.108 34.073 -AG1 C33 C33 C CR56 0 44.751 77.085 35.384 -AG1 C30 C30 C CR56 0 44.062 78.204 35.891 -AG1 C31 C31 C CR5 0 43.605 77.845 37.264 -AG1 C38 C38 C CR16 0 46.338 77.348 31.544 -AG1 C37 C37 C CR6 0 46.526 76.154 32.243 -AG1 C36 C36 C CR16 0 46.023 76.032 33.496 -AG1 C32 C32 C CR5 0 44.726 76.030 36.433 -AG1 F5 F5 F F 0 47.203 75.147 31.658 -AG1 N21 N21 N NRD6 0 45.684 78.379 32.053 -AG1 N19 N19 N NRD5 -1 44.244 80.590 33.230 -AG1 N20 N20 N NR15 0 44.028 76.553 37.509 -AG1 O2 O2 O OH1 0 41.436 83.069 37.270 -AG1 O1 O1 O O 0 45.207 74.910 36.409 -AG1 O41 O41 O O 0 42.977 78.512 38.067 -AG1 C12 C12 C C -2 43.956 79.642 30.535 -AG1 O13 O13 O O 0 42.848 79.109 29.836 -AG1 C18 C18 C CR15 0 46.737 81.987 31.945 -AG1 C14 C14 C CR5 -1 45.995 82.330 30.814 -AG1 C15 C15 C CR15 0 46.296 81.405 29.804 -AG1 C16 C16 C CR15 0 47.221 80.480 30.318 -AG1 C17 C17 C CR15 0 47.495 80.846 31.648 -AG1 C3 C3 C C 0 45.080 83.479 30.659 -AG1 C10 C10 C CH3 0 42.324 83.413 28.230 -AG1 C6 C6 C CH1 0 43.126 84.150 29.303 -AG1 C7 C7 C C 0 42.171 85.058 30.103 -AG1 N4 N4 N NH1 0 43.855 83.216 30.158 -AG1 O9 O9 O O 0 45.511 84.615 30.873 -AG1 O8 O8 O OC -1 41.528 84.556 31.055 -AG1 O11 O11 O O 0 42.101 86.255 29.741 -AG1 H25 H25 H H 0 42.024 84.128 34.939 -AG1 H24 H24 H H 0 43.198 83.160 33.186 -AG1 H27 H27 H H 0 42.435 80.779 37.158 -AG1 H38 H38 H H 0 46.690 77.427 30.672 -AG1 H36 H36 H H 0 46.139 75.244 33.975 -AG1 H20 H20 H H 0 43.878 76.110 38.256 -AG1 H2 H2 H H 0 41.183 83.871 37.091 -AG1 H18 H18 H H 0 46.726 82.451 32.766 -AG1 H151 H151 H H 0 45.934 81.409 28.934 -AG1 H16 H16 H H 0 47.586 79.746 29.857 -AG1 H171 H171 H H 0 48.075 80.397 32.237 -AG1 H101 H101 H H 0 41.895 84.058 27.643 -AG1 H102 H102 H H 0 41.645 82.861 28.653 -AG1 H103 H103 H H 0 42.920 82.849 27.709 -AG1 H6 H6 H H 0 43.790 84.748 28.837 -AG1 H4 H4 H H 0 43.533 82.413 30.270 +AG1 RU RU RU RU 4.00 45.377 80.420 31.440 +AG1 C26 C26 C CR6 0 42.010 82.423 36.265 +AG1 C25 C25 C CR16 0 42.340 83.159 35.117 +AG1 C24 C24 C CR16 0 43.123 82.617 34.126 +AG1 C23 C23 C CR56 0 43.582 81.317 34.287 +AG1 C28 C28 C CR56 0 43.255 80.562 35.442 +AG1 C27 C27 C CR16 0 42.460 81.134 36.433 +AG1 C22 C22 C CR56 0 44.540 79.329 34.073 +AG1 C29 C29 C CR56 0 43.888 79.271 35.283 +AG1 C40 C40 C CR66 0 45.288 78.248 33.548 +AG1 C34 C34 C CR66 0 45.388 77.053 34.271 +AG1 C33 C33 C CR56 0 44.715 76.982 35.532 +AG1 C30 C30 C CR56 0 43.977 78.082 36.022 +AG1 C31 C31 C CR5 0 43.414 77.675 37.339 +AG1 C38 C38 C CR16 0 46.592 77.421 31.836 +AG1 C37 C37 C CR6 0 46.740 76.196 32.496 +AG1 C36 C36 C CR16 0 46.145 76.011 33.702 +AG1 C32 C32 C CR5 0 44.612 75.892 36.539 +AG1 F5 F5 F F 0 47.471 75.223 31.920 +AG1 N21 N21 N NRD6 1 45.886 78.420 32.339 +AG1 N19 N19 N NRD5 -1 44.385 80.532 33.441 +AG1 N20 N20 N NR15 0 43.827 76.377 37.573 +AG1 O2 O2 O OH1 0 41.231 82.936 37.272 +AG1 O1 O1 O O 0 45.098 74.775 36.513 +AG1 O41 O41 O O 0 42.716 78.316 38.106 +AG1 C12 C12 C C -2 43.831 79.752 30.673 +AG1 O13 O13 O O 0 42.811 79.312 30.170 +AG1 C18 C18 C CR15 0 46.650 82.169 31.614 +AG1 C14 C14 C CR5 -1 45.812 82.339 30.506 +AG1 C15 C15 C CR15 0 46.107 81.308 29.596 +AG1 C16 C16 C CR15 0 47.128 80.512 30.142 +AG1 C17 C17 C CR15 0 47.465 81.052 31.394 +AG1 C3 C3 C C 0 44.811 83.428 30.389 +AG1 C10 C10 C CH3 0 42.423 84.384 27.648 +AG1 C6 C6 C CH1 0 42.997 84.472 29.062 +AG1 C7 C7 C C 0 41.827 84.463 30.067 +AG1 N4 N4 N NH1 0 43.963 83.407 29.333 +AG1 O9 O9 O O 0 44.790 84.305 31.259 +AG1 O8 O8 O OC -1 41.371 83.357 30.443 +AG1 O11 O11 O O 0 41.405 85.580 30.444 +AG1 H25 H25 H H 0 42.019 84.043 35.024 +AG1 H24 H24 H H 0 43.342 83.114 33.358 +AG1 H27 H27 H H 0 42.237 80.647 37.200 +AG1 H38 H38 H H 0 47.007 77.542 30.998 +AG1 H36 H36 H H 0 46.235 75.203 34.153 +AG1 H20 H20 H H 0 43.621 75.908 38.291 +AG1 H2 H2 H H 0 40.993 83.741 37.088 +AG1 H18 H18 H H 0 46.664 82.724 32.377 +AG1 H151 H151 H H 0 45.693 81.176 28.760 +AG1 H16 H16 H H 0 47.517 79.755 29.740 +AG1 H171 H171 H H 0 48.118 80.717 31.983 +AG1 H101 H101 H H 0 41.788 85.107 27.508 +AG1 H102 H102 H H 0 41.971 83.531 27.533 +AG1 H103 H103 H H 0 43.143 84.458 26.999 +AG1 H6 H6 H H 0 43.472 85.355 29.160 +AG1 H4 H4 H H 0 43.973 82.716 28.802 loop_ _chem_comp_tree.comp_id @@ -218,14 +217,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AG1 N19 RU SING n 2.1 0.08 2.1 0.08 -AG1 N21 RU SING n 2.09 0.09 2.09 0.09 -AG1 RU C12 SING n 1.85 0.02 1.85 0.02 -AG1 RU C14 SING n 2.18 0.03 2.18 0.03 -AG1 RU C15 SING n 2.18 0.02 2.18 0.02 -AG1 RU C16 SING n 2.19 0.04 2.19 0.04 -AG1 RU C17 SING n 2.18 0.03 2.18 0.03 -AG1 RU C18 SING n 2.17 0.02 2.17 0.02 +AG1 N19 RU SINGLE n 2.1 0.08 2.1 0.08 +AG1 N21 RU SINGLE n 2.09 0.09 2.09 0.09 +AG1 RU C12 SINGLE n 1.85 0.02 1.85 0.02 +AG1 RU C14 SINGLE n 2.18 0.03 2.18 0.03 +AG1 RU C15 SINGLE n 2.18 0.02 2.18 0.02 +AG1 RU C16 SINGLE n 2.19 0.04 2.19 0.04 +AG1 RU C17 SINGLE n 2.18 0.03 2.18 0.03 +AG1 RU C18 SINGLE n 2.17 0.02 2.17 0.02 AG1 C31 O41 DOUBLE n 1.220 0.0100 1.220 0.0100 AG1 C30 C31 SINGLE n 1.483 0.0172 1.483 0.0172 AG1 C31 N20 SINGLE n 1.382 0.0147 1.382 0.0147 @@ -259,7 +258,7 @@ AG1 C14 C15 SINGLE y 1.391 0.0160 1.391 0.0160 AG1 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 AG1 C18 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 AG1 C18 C14 SINGLE y 1.391 0.0160 1.391 0.0160 -AG1 C12 O13 DOUBLE n 1.414 0.0200 1.414 0.0200 +AG1 C12 O13 DOUBLE n 1.220 0.0200 1.220 0.0200 AG1 C14 C3 SINGLE n 1.474 0.0126 1.474 0.0126 AG1 C3 O9 DOUBLE n 1.232 0.0107 1.232 0.0107 AG1 C3 N4 SINGLE n 1.344 0.0109 1.344 0.0109 @@ -292,128 +291,132 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AG1 RU C12 O13 180.00 5.0 -AG1 C27 C26 C25 122.037 3.00 -AG1 C27 C26 O2 119.143 3.00 -AG1 C25 C26 O2 118.820 3.00 -AG1 C26 C25 C24 121.096 1.50 -AG1 C26 C25 H25 119.339 1.50 -AG1 C24 C25 H25 119.565 1.50 -AG1 C23 C24 C25 118.215 1.50 -AG1 C23 C24 H24 120.888 1.50 -AG1 C25 C24 H24 120.897 1.50 -AG1 C28 C23 C24 120.476 1.50 -AG1 C28 C23 N19 109.982 3.00 -AG1 C24 C23 N19 129.542 1.53 -AG1 C29 C28 C23 107.621 3.00 -AG1 C29 C28 C27 132.804 1.94 -AG1 C23 C28 C27 119.574 1.50 -AG1 C28 C27 C26 118.602 1.50 -AG1 C28 C27 H27 120.366 1.50 -AG1 C26 C27 H27 121.031 1.50 -AG1 C29 C22 C40 121.638 1.50 -AG1 C29 C22 N19 108.793 2.03 -AG1 C40 C22 N19 129.570 3.00 -AG1 C30 C29 C28 132.204 3.00 -AG1 C30 C29 C22 120.121 3.00 -AG1 C28 C29 C22 107.675 3.00 -AG1 C34 C40 C22 119.410 1.96 -AG1 C34 C40 N21 121.287 1.50 -AG1 C22 C40 N21 119.303 1.59 -AG1 C33 C34 C40 117.689 1.50 -AG1 C33 C34 C36 123.076 1.50 -AG1 C40 C34 C36 119.235 2.14 -AG1 C30 C33 C32 107.887 2.09 -AG1 C30 C33 C34 120.697 3.00 -AG1 C32 C33 C34 131.416 1.50 -AG1 C31 C30 C29 131.668 1.50 -AG1 C31 C30 C33 107.887 2.09 -AG1 C29 C30 C33 120.445 1.92 -AG1 O41 C31 C30 128.332 1.50 -AG1 O41 C31 N20 125.320 2.97 -AG1 C30 C31 N20 106.348 1.50 -AG1 N21 C38 C37 122.067 1.50 -AG1 N21 C38 H38 118.703 1.50 -AG1 C37 C38 H38 119.230 1.50 -AG1 C38 C37 C36 119.563 1.50 -AG1 C38 C37 F5 119.174 1.50 -AG1 C36 C37 F5 121.263 1.50 -AG1 C34 C36 C37 120.420 1.50 -AG1 C34 C36 H36 119.400 1.50 -AG1 C37 C36 H36 120.180 1.50 -AG1 C33 C32 N20 106.743 1.50 -AG1 C33 C32 O1 128.654 1.50 -AG1 N20 C32 O1 124.604 1.50 -AG1 C40 N21 C38 117.428 1.50 -AG1 C23 N19 C22 105.929 1.50 -AG1 C31 N20 C32 111.136 1.50 -AG1 C31 N20 H20 124.685 1.50 -AG1 C32 N20 H20 124.179 3.00 -AG1 C26 O2 H2 109.369 1.50 -AG1 C17 C18 C14 108.153 1.50 -AG1 C17 C18 H18 126.343 2.30 -AG1 C14 C18 H18 125.505 3.00 -AG1 C15 C14 C18 107.682 2.33 -AG1 C15 C14 C3 126.159 3.00 -AG1 C18 C14 C3 126.159 3.00 -AG1 C16 C15 C14 108.153 1.50 -AG1 C16 C15 H151 126.343 2.30 -AG1 C14 C15 H151 125.505 3.00 -AG1 C15 C16 C17 108.006 1.50 -AG1 C15 C16 H16 125.997 2.30 -AG1 C17 C16 H16 125.997 2.30 -AG1 C16 C17 C18 108.006 1.50 -AG1 C16 C17 H171 125.997 2.30 -AG1 C18 C17 H171 125.997 2.30 -AG1 C14 C3 O9 121.129 3.00 -AG1 C14 C3 N4 116.429 1.53 -AG1 O9 C3 N4 122.442 1.90 -AG1 C6 C10 H101 109.599 1.50 -AG1 C6 C10 H102 109.599 1.50 -AG1 C6 C10 H103 109.599 1.50 -AG1 H101 C10 H102 109.365 1.60 -AG1 H101 C10 H103 109.365 1.60 -AG1 H102 C10 H103 109.365 1.60 -AG1 N4 C6 C10 110.699 1.97 -AG1 N4 C6 C7 110.189 3.00 -AG1 N4 C6 H6 107.868 3.00 -AG1 C10 C6 C7 108.743 1.73 -AG1 C10 C6 H6 108.672 2.36 -AG1 C7 C6 H6 107.353 1.50 -AG1 C6 C7 O8 117.360 3.00 -AG1 C6 C7 O11 117.360 3.00 -AG1 O8 C7 O11 125.281 1.50 -AG1 C3 N4 C6 120.884 2.17 -AG1 C3 N4 H4 118.765 1.96 -AG1 C6 N4 H4 120.351 3.00 -AG1 C16 RU C15 37.882 0.781 -AG1 C16 RU N21 100.353 6.194 -AG1 C16 RU N19 148.86 12.252 -AG1 C16 RU C12 119.188 13.509 -AG1 C16 RU C17 37.472 1.157 -AG1 C16 RU C18 62.688 1.614 -AG1 C16 RU C14 63.488 1.224 -AG1 C15 RU N21 130.239 13.931 -AG1 C15 RU N19 143.951 9.529 -AG1 C15 RU C12 96.346 6.594 -AG1 C15 RU C17 62.736 1.353 -AG1 C15 RU C18 62.932 1.22 -AG1 C15 RU C14 38.085 0.631 -AG1 N21 RU N19 83.056 7.417 -AG1 N21 RU C12 91.078 5.399 -AG1 N21 RU C17 100.063 8.087 -AG1 N21 RU C18 128.546 13.692 -AG1 N21 RU C14 153.708 5.593 -AG1 N19 RU C12 90.457 5.702 -AG1 N19 RU C17 113.96 10.48 -AG1 N19 RU C18 95.413 3.182 -AG1 N19 RU C14 109.654 11.279 -AG1 C12 RU C17 150.372 6.253 -AG1 C12 RU C18 139.927 14.016 -AG1 C12 RU C14 106.125 8.753 -AG1 C17 RU C18 37.052 1.257 -AG1 C17 RU C14 62.801 1.595 -AG1 C18 RU C14 37.735 0.942 +AG1 RU N19 C23 127.0355 5.0 +AG1 RU N19 C22 127.0355 5.0 +AG1 RU N21 C40 121.2860 5.0 +AG1 RU N21 C38 121.2860 5.0 +AG1 RU C12 O13 180.00 5.0 +AG1 C27 C26 C25 122.037 3.00 +AG1 C27 C26 O2 119.143 3.00 +AG1 C25 C26 O2 118.820 3.00 +AG1 C26 C25 C24 121.096 1.50 +AG1 C26 C25 H25 119.339 1.50 +AG1 C24 C25 H25 119.565 1.50 +AG1 C23 C24 C25 118.215 1.50 +AG1 C23 C24 H24 120.888 1.50 +AG1 C25 C24 H24 120.897 1.50 +AG1 C28 C23 C24 120.476 1.50 +AG1 C28 C23 N19 109.982 3.00 +AG1 C24 C23 N19 129.542 1.53 +AG1 C29 C28 C23 107.621 3.00 +AG1 C29 C28 C27 132.804 1.94 +AG1 C23 C28 C27 119.574 1.50 +AG1 C28 C27 C26 118.602 1.50 +AG1 C28 C27 H27 120.366 1.50 +AG1 C26 C27 H27 121.031 1.50 +AG1 C29 C22 C40 121.638 1.50 +AG1 C29 C22 N19 108.793 2.03 +AG1 C40 C22 N19 129.570 3.00 +AG1 C30 C29 C28 132.204 3.00 +AG1 C30 C29 C22 120.121 3.00 +AG1 C28 C29 C22 107.675 3.00 +AG1 C34 C40 C22 119.410 1.96 +AG1 C34 C40 N21 121.287 1.50 +AG1 C22 C40 N21 119.303 1.59 +AG1 C33 C34 C40 117.689 1.50 +AG1 C33 C34 C36 123.076 1.50 +AG1 C40 C34 C36 119.235 2.14 +AG1 C30 C33 C32 107.887 2.09 +AG1 C30 C33 C34 120.697 3.00 +AG1 C32 C33 C34 131.416 1.50 +AG1 C31 C30 C29 131.668 1.50 +AG1 C31 C30 C33 107.887 2.09 +AG1 C29 C30 C33 120.445 1.92 +AG1 O41 C31 C30 128.332 1.50 +AG1 O41 C31 N20 125.320 2.97 +AG1 C30 C31 N20 106.348 1.50 +AG1 N21 C38 C37 122.067 1.50 +AG1 N21 C38 H38 118.703 1.50 +AG1 C37 C38 H38 119.230 1.50 +AG1 C38 C37 C36 119.563 1.50 +AG1 C38 C37 F5 119.174 1.50 +AG1 C36 C37 F5 121.263 1.50 +AG1 C34 C36 C37 120.420 1.50 +AG1 C34 C36 H36 119.400 1.50 +AG1 C37 C36 H36 120.180 1.50 +AG1 C33 C32 N20 106.743 1.50 +AG1 C33 C32 O1 128.654 1.50 +AG1 N20 C32 O1 124.604 1.50 +AG1 C40 N21 C38 117.428 1.50 +AG1 C23 N19 C22 105.929 1.50 +AG1 C31 N20 C32 111.136 1.50 +AG1 C31 N20 H20 124.685 1.50 +AG1 C32 N20 H20 124.179 3.00 +AG1 C26 O2 H2 109.369 1.50 +AG1 C17 C18 C14 108.153 1.50 +AG1 C17 C18 H18 126.343 2.30 +AG1 C14 C18 H18 125.505 3.00 +AG1 C15 C14 C18 107.682 2.33 +AG1 C15 C14 C3 126.159 3.00 +AG1 C18 C14 C3 126.159 3.00 +AG1 C16 C15 C14 108.153 1.50 +AG1 C16 C15 H151 126.343 2.30 +AG1 C14 C15 H151 125.505 3.00 +AG1 C15 C16 C17 108.006 1.50 +AG1 C15 C16 H16 125.997 2.30 +AG1 C17 C16 H16 125.997 2.30 +AG1 C16 C17 C18 108.006 1.50 +AG1 C16 C17 H171 125.997 2.30 +AG1 C18 C17 H171 125.997 2.30 +AG1 C14 C3 O9 121.129 3.00 +AG1 C14 C3 N4 116.429 1.53 +AG1 O9 C3 N4 122.442 1.90 +AG1 C6 C10 H101 109.599 1.50 +AG1 C6 C10 H102 109.599 1.50 +AG1 C6 C10 H103 109.599 1.50 +AG1 H101 C10 H102 109.365 1.60 +AG1 H101 C10 H103 109.365 1.60 +AG1 H102 C10 H103 109.365 1.60 +AG1 N4 C6 C10 110.699 1.97 +AG1 N4 C6 C7 110.189 3.00 +AG1 N4 C6 H6 107.868 3.00 +AG1 C10 C6 C7 108.743 1.73 +AG1 C10 C6 H6 108.672 2.36 +AG1 C7 C6 H6 107.353 1.50 +AG1 C6 C7 O8 117.360 3.00 +AG1 C6 C7 O11 117.360 3.00 +AG1 O8 C7 O11 125.281 1.50 +AG1 C3 N4 C6 120.884 2.17 +AG1 C3 N4 H4 118.765 1.96 +AG1 C6 N4 H4 120.351 3.00 +AG1 C16 RU C15 37.88 0.78 +AG1 C16 RU N21 100.35 6.19 +AG1 C16 RU N19 148.86 12.25 +AG1 C16 RU C12 119.19 13.51 +AG1 C16 RU C17 37.47 1.16 +AG1 C16 RU C18 62.69 1.61 +AG1 C16 RU C14 63.49 1.22 +AG1 C15 RU N21 130.24 13.93 +AG1 C15 RU N19 143.95 9.53 +AG1 C15 RU C12 96.35 6.59 +AG1 C15 RU C17 62.74 1.35 +AG1 C15 RU C18 62.93 1.22 +AG1 C15 RU C14 38.09 0.63 +AG1 N21 RU N19 83.06 7.42 +AG1 N21 RU C12 91.08 5.4 +AG1 N21 RU C17 100.06 8.09 +AG1 N21 RU C18 128.55 13.69 +AG1 N21 RU C14 153.71 5.59 +AG1 N19 RU C12 90.46 5.7 +AG1 N19 RU C17 113.96 10.48 +AG1 N19 RU C18 95.41 3.18 +AG1 N19 RU C14 109.65 11.28 +AG1 C12 RU C17 150.37 6.25 +AG1 C12 RU C18 139.93 14.02 +AG1 C12 RU C14 106.13 8.75 +AG1 C17 RU C18 37.05 1.26 +AG1 C17 RU C14 62.8 1.6 +AG1 C18 RU C14 37.73 0.94 loop_ _chem_comp_tor.comp_id @@ -425,68 +428,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AG1 const_91 C24 C25 C26 C27 0.000 0.0 1 -AG1 const_94 H25 C25 C26 O2 0.000 0.0 1 -AG1 sp2_sp2_95 C27 C26 O2 H2 180.000 5.0 2 -AG1 const_47 C25 C26 C27 C28 0.000 0.0 1 -AG1 const_50 O2 C26 C27 H27 0.000 0.0 1 -AG1 const_35 C31 C30 C33 C32 0.000 0.0 1 -AG1 const_38 C29 C30 C33 C34 0.000 0.0 1 -AG1 sp2_sp2_97 N20 C32 C33 C30 0.000 5.0 1 -AG1 sp2_sp2_100 O1 C32 C33 C34 0.000 5.0 1 -AG1 sp2_sp2_63 C33 C30 C31 N20 0.000 5.0 1 -AG1 sp2_sp2_66 C29 C30 C31 O41 0.000 5.0 1 -AG1 sp2_sp2_67 C30 C31 N20 C32 0.000 5.0 1 -AG1 sp2_sp2_70 O41 C31 N20 H20 0.000 5.0 1 -AG1 const_83 C36 C37 C38 N21 0.000 0.0 1 -AG1 const_86 F5 C37 C38 H38 0.000 0.0 1 -AG1 const_87 C37 C38 N21 C40 0.000 0.0 1 -AG1 const_79 C34 C36 C37 C38 0.000 0.0 1 -AG1 const_82 H36 C36 C37 F5 0.000 0.0 1 -AG1 sp2_sp2_71 C33 C32 N20 C31 0.000 5.0 1 -AG1 sp2_sp2_74 O1 C32 N20 H20 0.000 5.0 1 -AG1 const_59 C23 C24 C25 C26 0.000 0.0 1 -AG1 const_62 H24 C24 C25 H25 0.000 0.0 1 -AG1 const_107 C15 C14 C18 C17 0.000 0.0 1 -AG1 const_110 C3 C14 C18 H18 0.000 0.0 1 -AG1 const_sp2_sp2_1 C16 C17 C18 C14 0.000 0.0 1 -AG1 const_sp2_sp2_4 H171 C17 C18 H18 0.000 0.0 1 -AG1 const_13 C18 C14 C15 C16 0.000 0.0 1 -AG1 const_16 C3 C14 C15 H151 0.000 0.0 1 -AG1 sp2_sp2_111 C15 C14 C3 N4 180.000 5.0 2 -AG1 sp2_sp2_114 C18 C14 C3 O9 180.000 5.0 2 -AG1 const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 -AG1 const_12 H151 C15 C16 H16 0.000 0.0 1 -AG1 const_sp2_sp2_5 C15 C16 C17 C18 0.000 0.0 1 -AG1 const_sp2_sp2_8 H16 C16 C17 H171 0.000 0.0 1 -AG1 const_55 C28 C23 C24 C25 0.000 0.0 1 -AG1 const_58 N19 C23 C24 H24 0.000 0.0 1 -AG1 sp2_sp2_115 C14 C3 N4 C6 180.000 5.0 2 -AG1 sp2_sp2_118 O9 C3 N4 H4 180.000 5.0 2 -AG1 sp3_sp3_1 H101 C10 C6 N4 180.000 10.0 3 -AG1 sp2_sp3_7 O8 C7 C6 N4 0.000 20.0 6 -AG1 sp2_sp3_1 C3 N4 C6 C10 0.000 20.0 6 -AG1 const_89 C28 C23 N19 C22 0.000 0.0 1 -AG1 const_17 C24 C23 C28 C27 0.000 0.0 1 -AG1 const_20 N19 C23 C28 C29 0.000 0.0 1 -AG1 const_51 C26 C27 C28 C23 0.000 0.0 1 -AG1 const_54 H27 C27 C28 C29 0.000 0.0 1 -AG1 const_21 C23 C28 C29 C22 0.000 0.0 1 -AG1 const_24 C27 C28 C29 C30 0.000 0.0 1 -AG1 const_29 C29 C22 N19 C23 0.000 0.0 1 -AG1 const_25 C40 C22 C29 C30 0.000 0.0 1 -AG1 const_28 N19 C22 C29 C28 0.000 0.0 1 -AG1 const_101 C29 C22 C40 C34 0.000 0.0 1 -AG1 const_104 N19 C22 C40 N21 0.000 0.0 1 -AG1 const_31 C22 C29 C30 C33 0.000 0.0 1 -AG1 const_34 C28 C29 C30 C31 0.000 0.0 1 -AG1 const_105 C34 C40 N21 C38 0.000 0.0 1 -AG1 const_43 C33 C34 C40 C22 0.000 0.0 1 -AG1 const_46 C36 C34 C40 N21 0.000 0.0 1 -AG1 const_39 C30 C33 C34 C40 0.000 0.0 1 -AG1 const_42 C32 C33 C34 C36 0.000 0.0 1 -AG1 const_75 C40 C34 C36 C37 0.000 0.0 1 -AG1 const_78 C33 C34 C36 H36 0.000 0.0 1 +AG1 const_0 C24 C25 C26 O2 180.000 0.0 1 +AG1 sp2_sp2_1 C27 C26 O2 H2 180.000 5.0 2 +AG1 const_1 O2 C26 C27 C28 180.000 0.0 1 +AG1 const_2 C31 C30 C33 C32 0.000 0.0 1 +AG1 sp2_sp2_2 O1 C32 C33 C30 180.000 5.0 1 +AG1 sp2_sp2_3 C29 C30 C31 O41 0.000 5.0 1 +AG1 sp2_sp2_4 O41 C31 N20 C32 180.000 5.0 1 +AG1 const_3 F5 C37 C38 N21 180.000 0.0 1 +AG1 const_4 C37 C38 N21 C40 0.000 0.0 1 +AG1 const_5 C34 C36 C37 F5 180.000 0.0 1 +AG1 sp2_sp2_5 O1 C32 N20 C31 180.000 5.0 1 +AG1 const_6 C23 C24 C25 C26 0.000 0.0 1 +AG1 const_7 C3 C14 C18 C17 180.000 0.0 1 +AG1 const_8 C16 C17 C18 C14 0.000 0.0 1 +AG1 const_9 C3 C14 C15 C16 180.000 0.0 1 +AG1 sp2_sp2_6 C15 C14 C3 O9 0.000 5.0 2 +AG1 const_10 C14 C15 C16 C17 0.000 0.0 1 +AG1 const_11 C15 C16 C17 C18 0.000 0.0 1 +AG1 const_12 C28 C23 C24 C25 0.000 0.0 1 +AG1 sp2_sp2_7 O9 C3 N4 C6 0.000 5.0 2 +AG1 sp3_sp3_1 H101 C10 C6 N4 180.000 10.0 3 +AG1 sp2_sp3_1 O8 C7 C6 N4 0.000 20.0 6 +AG1 sp2_sp3_2 C3 N4 C6 C10 0.000 20.0 6 +AG1 const_13 C28 C23 N19 C22 0.000 0.0 1 +AG1 const_14 C24 C23 C28 C29 180.000 0.0 1 +AG1 const_15 C26 C27 C28 C29 180.000 0.0 1 +AG1 const_16 C23 C28 C29 C30 180.000 0.0 1 +AG1 const_17 C29 C22 N19 C23 0.000 0.0 1 +AG1 const_18 C40 C22 C29 C30 0.000 0.0 1 +AG1 const_19 C29 C22 C40 C34 0.000 0.0 1 +AG1 const_20 C28 C29 C30 C31 0.000 0.0 1 +AG1 const_21 C34 C40 N21 C38 0.000 0.0 1 +AG1 const_22 C33 C34 C40 C22 0.000 0.0 1 +AG1 const_23 C30 C33 C34 C40 0.000 0.0 1 +AG1 const_24 C33 C34 C36 C37 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -503,6 +479,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +AG1 plan-12 RU 0.060 +AG1 plan-12 N19 0.060 +AG1 plan-12 C23 0.060 +AG1 plan-12 C22 0.060 +AG1 plan-13 RU 0.060 +AG1 plan-13 N21 0.060 +AG1 plan-13 C40 0.060 +AG1 plan-13 C38 0.060 AG1 plan-1 C23 0.020 AG1 plan-1 C24 0.020 AG1 plan-1 C25 0.020 @@ -626,14 +610,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AG1 acedrg 290 "dictionary generator" -AG1 acedrg_database 12 "data source" -AG1 rdkit 2019.09.1 "Chemoinformatics tool" -AG1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AG1 servalcat 0.4.62 'optimization tool' +AG1 acedrg 311 'dictionary generator' +AG1 'acedrg_database' 12 'data source' +AG1 rdkit 2019.09.1 'Chemoinformatics tool' +AG1 servalcat 0.4.93 'optimization tool' +AG1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AIV.cif b/a/AIV.cif new file mode 100644 index 0000000000..41d3388311 --- /dev/null +++ b/a/AIV.cif @@ -0,0 +1,296 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +AIV AIV hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(3+) NON-POLYMER 29 20 . + +data_comp_AIV +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AIV V V V V 5.00 -8.428 -23.896 2.252 +AIV C1 C1 C CR6 0 -6.732 -24.222 4.300 +AIV C3 C3 C CR16 0 -8.702 -24.000 5.429 +AIV C4 C4 C CR16 0 -8.076 -24.136 6.648 +AIV C2 C2 C C 0 -6.072 -24.256 2.930 +AIV C5 C5 C CR16 0 -6.714 -24.323 6.670 +AIV C6 C6 C CR16 0 -6.021 -24.369 5.477 +AIV O1 O1 O O 0 -4.834 -24.441 2.837 +AIV O2 O2 O OC -1 -6.861 -24.080 1.962 +AIV N2 N2 N NRD6 1 -8.053 -24.042 4.260 +AIV C11 C11 C CR6 0 -8.931 -24.859 -0.195 +AIV C13 C13 C CR16 0 -8.652 -22.644 -0.661 +AIV C14 C14 C CR16 0 -8.842 -22.852 -2.009 +AIV C12 C12 C C 0 -8.959 -25.910 0.904 +AIV C15 C15 C CR16 0 -9.085 -24.133 -2.447 +AIV C16 C16 C CR16 0 -9.133 -25.162 -1.528 +AIV O11 O11 O OC -1 -8.741 -25.458 2.063 +AIV O12 O12 O O 0 -9.187 -27.110 0.618 +AIV N12 N12 N NRD6 1 -8.693 -23.624 0.248 +AIV O O O O -1 -9.973 -23.592 2.534 +AIV OXT OXT O O -1 -8.100 -21.895 2.352 +AIV H3 H3 H H 0 -9.637 -23.872 5.413 +AIV H4 H4 H H 0 -8.571 -24.102 7.449 +AIV H5 H5 H H 0 -6.258 -24.419 7.490 +AIV H6 H6 H H 0 -5.097 -24.494 5.466 +AIV H13 H13 H H 0 -8.485 -21.765 -0.359 +AIV H14 H14 H H 0 -8.805 -22.132 -2.617 +AIV H15 H15 H H 0 -9.219 -24.306 -3.365 +AIV H16 H16 H H 0 -9.296 -26.039 -1.802 +AIV HXT HXT H H 0 -8.813 -21.467 2.112 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AIV C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>} +AIV C3 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +AIV C4 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +AIV C2 C(C[6a]C[6a]N[6a])(O)2 +AIV C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +AIV C6 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AIV O1 O(CC[6a]O) +AIV O2 O(CC[6a]O) +AIV N2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +AIV C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,2|H<1>} +AIV C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +AIV C14 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +AIV C12 C(C[6a]C[6a]N[6a])(O)2 +AIV C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +AIV C16 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AIV O11 O(CC[6a]O) +AIV O12 O(CC[6a]O) +AIV N12 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +AIV O O +AIV OXT O(H) +AIV H3 H(C[6a]C[6a]N[6a]) +AIV H4 H(C[6a]C[6a]2) +AIV H5 H(C[6a]C[6a]2) +AIV H6 H(C[6a]C[6a]2) +AIV H13 H(C[6a]C[6a]N[6a]) +AIV H14 H(C[6a]C[6a]2) +AIV H15 H(C[6a]C[6a]2) +AIV H16 H(C[6a]C[6a]2) +AIV HXT H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AIV V O2 SINGLE n 1.6 0.01 1.6 0.01 +AIV V N2 SINGLE n 2.09 0.07 2.09 0.07 +AIV V N12 SINGLE n 2.09 0.07 2.09 0.07 +AIV V O11 SINGLE n 1.6 0.01 1.6 0.01 +AIV V O SINGLE n 1.6 0.01 1.6 0.01 +AIV V OXT SINGLE n 1.96 0.24 1.96 0.24 +AIV C1 C2 SINGLE n 1.520 0.0100 1.520 0.0100 +AIV C1 C6 DOUBLE y 1.381 0.0107 1.381 0.0107 +AIV C1 N2 SINGLE y 1.339 0.0100 1.339 0.0100 +AIV C3 C4 SINGLE y 1.376 0.0147 1.376 0.0147 +AIV C3 N2 DOUBLE y 1.338 0.0108 1.338 0.0108 +AIV C4 C5 DOUBLE y 1.373 0.0140 1.373 0.0140 +AIV C2 O1 DOUBLE n 1.251 0.0186 1.251 0.0186 +AIV C2 O2 SINGLE n 1.251 0.0186 1.251 0.0186 +AIV C5 C6 SINGLE y 1.380 0.0102 1.380 0.0102 +AIV C11 C12 SINGLE n 1.520 0.0100 1.520 0.0100 +AIV C11 C16 DOUBLE y 1.381 0.0107 1.381 0.0107 +AIV C11 N12 SINGLE y 1.339 0.0100 1.339 0.0100 +AIV C13 C14 SINGLE y 1.376 0.0147 1.376 0.0147 +AIV C13 N12 DOUBLE y 1.338 0.0108 1.338 0.0108 +AIV C14 C15 DOUBLE y 1.373 0.0140 1.373 0.0140 +AIV C12 O11 SINGLE n 1.251 0.0186 1.251 0.0186 +AIV C12 O12 DOUBLE n 1.251 0.0186 1.251 0.0186 +AIV C15 C16 SINGLE y 1.380 0.0102 1.380 0.0102 +AIV C3 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +AIV C4 H4 SINGLE n 1.085 0.0150 0.943 0.0187 +AIV C5 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +AIV C6 H6 SINGLE n 1.085 0.0150 0.933 0.0200 +AIV C13 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +AIV C14 H14 SINGLE n 1.085 0.0150 0.943 0.0187 +AIV C15 H15 SINGLE n 1.085 0.0150 0.943 0.0195 +AIV C16 H16 SINGLE n 1.085 0.0150 0.933 0.0200 +AIV OXT HXT SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +AIV V O2 C2 109.47 5.0 +AIV V N2 C1 121.6325 5.0 +AIV V N2 C3 121.6325 5.0 +AIV V N12 C11 121.6325 5.0 +AIV V N12 C13 121.6325 5.0 +AIV V O11 C12 109.47 5.0 +AIV V OXT HXT 109.47 5.0 +AIV C2 C1 C6 120.500 1.50 +AIV C2 C1 N2 116.149 1.50 +AIV C6 C1 N2 123.351 1.50 +AIV C4 C3 N2 123.697 1.50 +AIV C4 C3 H3 118.421 1.50 +AIV N2 C3 H3 117.882 1.50 +AIV C3 C4 C5 118.499 1.50 +AIV C3 C4 H4 120.683 1.50 +AIV C5 C4 H4 120.818 1.50 +AIV C1 C2 O1 117.039 2.54 +AIV C1 C2 O2 117.039 2.54 +AIV O1 C2 O2 125.921 2.17 +AIV C4 C5 C6 119.116 1.50 +AIV C4 C5 H5 120.457 1.50 +AIV C6 C5 H5 120.426 1.50 +AIV C1 C6 C5 118.603 1.50 +AIV C1 C6 H6 120.686 1.50 +AIV C5 C6 H6 120.712 1.50 +AIV C1 N2 C3 116.735 1.50 +AIV C12 C11 C16 120.500 1.50 +AIV C12 C11 N12 116.149 1.50 +AIV C16 C11 N12 123.351 1.50 +AIV C14 C13 N12 123.697 1.50 +AIV C14 C13 H13 118.421 1.50 +AIV N12 C13 H13 117.882 1.50 +AIV C13 C14 C15 118.499 1.50 +AIV C13 C14 H14 120.683 1.50 +AIV C15 C14 H14 120.818 1.50 +AIV C11 C12 O11 117.039 2.54 +AIV C11 C12 O12 117.039 2.54 +AIV O11 C12 O12 125.921 2.17 +AIV C14 C15 C16 119.116 1.50 +AIV C14 C15 H15 120.457 1.50 +AIV C16 C15 H15 120.426 1.50 +AIV C11 C16 C15 118.603 1.50 +AIV C11 C16 H16 120.686 1.50 +AIV C15 C16 H16 120.712 1.50 +AIV C11 N12 C13 116.735 1.50 +AIV O2 V N2 89.85 7.34 +AIV O2 V N12 89.85 7.34 +AIV O2 V O11 90.35 7.56 +AIV O2 V O 168.83 9.6 +AIV O2 V OXT 90.35 7.56 +AIV N2 V N12 180.0 12.77 +AIV N2 V O11 89.85 7.34 +AIV N2 V O 89.85 7.34 +AIV N2 V OXT 89.85 7.34 +AIV N12 V O11 89.85 7.34 +AIV N12 V O 89.85 7.34 +AIV N12 V OXT 89.85 7.34 +AIV O11 V O 90.35 7.56 +AIV O11 V OXT 168.83 9.6 +AIV O V OXT 90.35 7.56 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +AIV sp2_sp2_1 C6 C1 C2 O1 180.000 5.0 2 +AIV const_0 C2 C1 C6 C5 180.000 0.0 1 +AIV const_1 C2 C1 N2 C3 180.000 0.0 1 +AIV const_2 N12 C13 C14 C15 0.000 0.0 1 +AIV const_3 C14 C13 N12 C11 0.000 0.0 1 +AIV const_4 C13 C14 C15 C16 0.000 0.0 1 +AIV const_5 C14 C15 C16 C11 0.000 0.0 1 +AIV const_6 N2 C3 C4 C5 0.000 0.0 1 +AIV const_7 C4 C3 N2 C1 0.000 0.0 1 +AIV const_8 C3 C4 C5 C6 0.000 0.0 1 +AIV const_9 C4 C5 C6 C1 0.000 0.0 1 +AIV sp2_sp2_2 C16 C11 C12 O11 180.000 5.0 2 +AIV const_10 C12 C11 C16 C15 180.000 0.0 1 +AIV const_11 C12 C11 N12 C13 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +AIV plan-5 V 0.060 +AIV plan-5 N2 0.060 +AIV plan-5 C1 0.060 +AIV plan-5 C3 0.060 +AIV plan-6 V 0.060 +AIV plan-6 N12 0.060 +AIV plan-6 C11 0.060 +AIV plan-6 C13 0.060 +AIV plan-1 C1 0.020 +AIV plan-1 C2 0.020 +AIV plan-1 C3 0.020 +AIV plan-1 C4 0.020 +AIV plan-1 C5 0.020 +AIV plan-1 C6 0.020 +AIV plan-1 H3 0.020 +AIV plan-1 H4 0.020 +AIV plan-1 H5 0.020 +AIV plan-1 H6 0.020 +AIV plan-1 N2 0.020 +AIV plan-2 C11 0.020 +AIV plan-2 C12 0.020 +AIV plan-2 C13 0.020 +AIV plan-2 C14 0.020 +AIV plan-2 C15 0.020 +AIV plan-2 C16 0.020 +AIV plan-2 H13 0.020 +AIV plan-2 H14 0.020 +AIV plan-2 H15 0.020 +AIV plan-2 H16 0.020 +AIV plan-2 N12 0.020 +AIV plan-3 C1 0.020 +AIV plan-3 C2 0.020 +AIV plan-3 O1 0.020 +AIV plan-3 O2 0.020 +AIV plan-4 C11 0.020 +AIV plan-4 C12 0.020 +AIV plan-4 O11 0.020 +AIV plan-4 O12 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AIV ring-1 C1 YES +AIV ring-1 C3 YES +AIV ring-1 C4 YES +AIV ring-1 C5 YES +AIV ring-1 C6 YES +AIV ring-1 N2 YES +AIV ring-2 C11 YES +AIV ring-2 C13 YES +AIV ring-2 C14 YES +AIV ring-2 C15 YES +AIV ring-2 C16 YES +AIV ring-2 N12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AIV acedrg 311 'dictionary generator' +AIV 'acedrg_database' 12 'data source' +AIV rdkit 2019.09.1 'Chemoinformatics tool' +AIV servalcat 0.4.93 'optimization tool' +AIV metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/ALB.cif b/a/ALB.cif index 41f57d820e..3522ef1c6b 100644 --- a/a/ALB.cif +++ b/a/ALB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ALB ALB "DELTA-2-ALBOMYCIN A1" NON-POLYMER 125 68 . data_comp_ALB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,132 +20,132 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ALB FE FE FE FE 3.00 81.634 74.030 52.738 -ALB C1 C1 C C 0 81.632 72.509 50.531 -ALB C2 C2 C C 0 80.921 71.041 56.576 -ALB C3 C3 C C 0 79.555 75.720 53.123 -ALB C4 C4 C C 0 82.145 73.955 58.421 -ALB C5 C5 C C 0 84.133 74.623 53.125 -ALB C6 C6 C CH1 0 81.883 69.538 54.841 -ALB C7 C7 C CH1 0 80.765 72.499 57.033 -ALB C8 C8 C CH1 0 83.661 74.053 58.236 -ALB C9 C9 C CH2 0 81.838 69.510 53.303 -ALB C10 C10 C CH2 0 79.289 72.915 57.199 -ALB C11 C11 C CH2 0 84.018 74.699 56.883 -ALB C12 C12 C CH2 0 80.455 69.677 52.642 -ALB C13 C13 C CH2 0 78.844 74.207 56.462 -ALB C14 C14 C CH2 0 85.168 74.105 56.074 -ALB C15 C15 C CH2 0 80.410 70.451 51.311 -ALB C16 C16 C CH2 0 78.724 74.173 54.913 -ALB C17 C17 C CH2 0 84.823 73.058 54.999 -ALB C18 C18 C CH3 0 78.844 77.043 53.326 -ALB C19 C19 C CH3 0 81.483 72.365 49.027 -ALB C20 C20 C CH3 0 85.430 74.822 52.366 -ALB C21 C21 C C 0 83.262 69.198 55.425 -ALB C22 C22 C CH1 0 84.452 68.283 57.444 -ALB C23 C23 C CH2 0 84.814 69.296 58.529 -ALB C24 C24 C C 0 84.264 66.872 58.020 -ALB C25 C25 C CH1 0 82.625 65.274 59.009 -ALB C26 C26 C C 0 83.341 64.715 60.254 -ALB C27 C27 C CH1 0 81.084 65.206 59.198 -ALB C28 C28 C CH1 0 80.182 66.262 56.936 -ALB C29 C29 C CH1 0 78.854 66.126 56.171 -ALB C30 C30 C CH1 0 77.771 65.976 57.257 -ALB C31 C31 C CH1 0 80.198 65.099 57.948 -ALB C32 C32 C CR6 0 76.060 67.827 57.119 -ALB C33 C33 C CR16 0 77.703 67.968 58.844 -ALB C34 C34 C CR6 0 76.237 69.802 58.407 -ALB C35 C35 C CR16 0 77.216 69.171 59.207 -ALB C36 C36 C CH3 0 75.721 69.980 55.936 -ALB C37 C37 C C 0 74.419 70.826 59.379 -ALB S S S S2 0 78.479 64.862 58.533 -ALB N1 N1 N NH1 0 81.477 70.835 55.365 -ALB N2 N2 N NH1 0 81.611 72.736 58.194 -ALB N3 N3 N NH0 0 80.785 71.870 51.362 -ALB N4 N4 N NH0 0 79.753 74.915 54.176 -ALB N5 N5 N NH0 0 83.976 73.531 53.899 -ALB N6 N6 N NH1 0 83.285 68.731 56.688 -ALB N7 N7 N NH1 0 83.138 66.610 58.711 -ALB N8 N8 N NR6 0 75.962 69.207 57.169 -ALB N9 N9 N NR6 0 77.182 67.281 57.767 -ALB N10 N10 N NH2 0 73.289 70.744 58.669 -ALB N11 N11 N N 0 75.526 70.939 58.698 -ALB N12 N12 N NT3 1 84.208 74.829 59.385 -ALB O1 O1 O O 0 82.479 73.268 50.998 -ALB O2 O2 O O 0 80.583 70.123 57.341 -ALB O3 O3 O O 0 80.039 75.409 52.034 -ALB O4 O4 O O 0 81.473 74.983 58.535 -ALB O5 O5 O O 0 83.194 75.404 52.983 -ALB O6 O6 O OC -1 80.221 72.524 52.340 -ALB O7 O7 O OC -1 80.964 74.641 54.528 -ALB O8 O8 O OC -1 82.946 72.756 53.726 -ALB O9 O9 O O 0 84.288 69.368 54.743 -ALB O10 O10 O OH1 0 85.306 70.499 57.959 -ALB O11 O11 O O 0 85.124 66.013 57.779 -ALB O12 O12 O OC -1 83.768 63.540 60.175 -ALB O13 O13 O O 0 83.452 65.456 61.261 -ALB O14 O14 O OH1 0 80.716 66.338 60.006 -ALB O15 O15 O O 0 75.170 67.148 56.633 -ALB O16 O16 O O 0 74.419 70.798 60.585 -ALB O17 O17 O OH1 0 78.664 67.264 55.349 -ALB O18 O18 O OH1 0 81.212 66.144 55.962 -ALB H6 H6 H H 0 81.238 68.857 55.174 -ALB H7 H7 H H 0 81.147 73.058 56.313 -ALB H8 H8 H H 0 84.043 73.137 58.268 -ALB H92 H92 H H 0 82.215 68.656 53.004 -ALB H91 H91 H H 0 82.431 70.217 52.970 -ALB H102 H102 H H 0 79.112 73.035 58.156 -ALB H101 H101 H H 0 78.720 72.178 56.891 -ALB H112 H112 H H 0 84.231 75.642 57.050 -ALB H111 H111 H H 0 83.213 74.691 56.320 -ALB H122 H122 H H 0 79.843 70.118 53.271 -ALB H121 H121 H H 0 80.084 68.783 52.478 -ALB H132 H132 H H 0 79.463 74.931 56.701 -ALB H131 H131 H H 0 77.969 74.472 56.819 -ALB H142 H142 H H 0 85.815 73.697 56.691 -ALB H141 H141 H H 0 85.642 74.841 55.630 -ALB H152 H152 H H 0 79.512 70.387 50.963 -ALB H151 H151 H H 0 80.991 69.995 50.690 -ALB H162 H162 H H 0 77.856 74.523 54.677 -ALB H161 H161 H H 0 78.748 73.252 54.625 -ALB H172 H172 H H 0 84.385 72.316 55.437 -ALB H171 H171 H H 0 85.650 72.725 54.630 -ALB H183 H183 H H 0 78.703 77.196 54.273 -ALB H182 H182 H H 0 77.989 77.023 52.872 -ALB H181 H181 H H 0 79.386 77.759 52.962 -ALB H193 H193 H H 0 80.562 72.162 48.807 -ALB H192 H192 H H 0 82.054 71.648 48.714 -ALB H191 H191 H H 0 81.742 73.193 48.596 -ALB H203 H203 H H 0 85.900 73.978 52.295 -ALB H202 H202 H H 0 85.985 75.462 52.837 -ALB H201 H201 H H 0 85.236 75.157 51.478 -ALB H22 H22 H H 0 85.216 68.239 56.803 -ALB H232 H232 H H 0 85.499 68.913 59.121 -ALB H231 H231 H H 0 84.018 69.494 59.071 -ALB H25 H25 H H 0 82.859 64.685 58.244 -ALB H27 H27 H H 0 80.925 64.389 59.740 -ALB H28 H28 H H 0 80.248 67.145 57.390 -ALB H29 H29 H H 0 78.865 65.322 55.593 -ALB H30 H30 H H 0 77.036 65.467 56.833 -ALB H31 H31 H H 0 80.435 64.267 57.468 -ALB H33 H33 H H 0 78.408 67.600 59.336 -ALB H35 H35 H H 0 77.514 69.591 59.992 -ALB H363 H363 H H 0 75.033 70.645 56.095 -ALB H362 H362 H H 0 75.433 69.386 55.223 -ALB H361 H361 H H 0 76.543 70.424 55.669 -ALB H1 H1 H H 0 81.633 71.540 54.869 -ALB H2 H2 H H 0 81.967 72.048 58.595 -ALB H6N H6N H H 0 82.528 68.672 57.121 -ALB H7N1 H7N1 H H 0 82.634 67.278 58.972 -ALB H1N3 H1N3 H H 0 72.513 70.666 59.091 -ALB H1N2 H1N2 H H 0 73.309 70.767 57.782 -ALB H1N4 H1N4 H H 0 85.105 74.901 59.324 -ALB H1N5 H1N5 H H 0 84.015 74.403 60.157 -ALB H H H H 0 83.849 75.656 59.419 -ALB H10 H10 H H 0 85.495 71.036 58.584 -ALB H14 H14 H H 0 79.949 66.201 60.382 -ALB H17 H17 H H 0 78.015 67.146 54.827 -ALB H18 H18 H H 0 81.951 66.385 56.265 +ALB FE FE FE FE 3.00 81.244 73.562 51.636 +ALB C1 C1 C C 0 82.386 71.993 49.728 +ALB C2 C2 C C 0 80.420 70.921 55.880 +ALB C3 C3 C C 0 78.848 74.881 51.619 +ALB C4 C4 C C 0 80.264 73.632 57.942 +ALB C5 C5 C C 0 83.318 75.136 52.507 +ALB C6 C6 C CH1 0 82.274 69.632 54.859 +ALB C7 C7 C CH1 0 79.602 72.222 55.883 +ALB C8 C8 C CH1 0 81.735 73.830 57.552 +ALB C9 C9 C CH2 0 83.028 69.559 53.517 +ALB C10 C10 C CH2 0 78.218 72.010 55.242 +ALB C11 C11 C CH2 0 81.926 74.993 56.561 +ALB C12 C12 C CH2 0 82.238 69.071 52.283 +ALB C13 C13 C CH2 0 77.556 73.262 54.608 +ALB C14 C14 C CH2 0 83.292 75.163 55.897 +ALB C15 C15 C CH2 0 82.552 69.758 50.930 +ALB C16 C16 C CH2 0 77.414 73.303 53.070 +ALB C17 C17 C CH2 0 83.737 74.141 54.836 +ALB C18 C18 C CH3 0 77.861 76.032 51.520 +ALB C19 C19 C CH3 0 83.289 71.603 48.565 +ALB C20 C20 C CH3 0 84.518 76.075 52.459 +ALB C21 C21 C C 0 83.271 69.582 56.025 +ALB C22 C22 C CH1 0 84.131 68.145 57.878 +ALB C23 C23 C CH2 0 84.009 68.879 59.214 +ALB C24 C24 C C 0 84.060 66.611 57.952 +ALB C25 C25 C CH1 0 82.496 64.676 58.338 +ALB C26 C26 C C 0 83.541 63.631 58.778 +ALB C27 C27 C CH1 0 81.135 64.378 59.043 +ALB C28 C28 C CH1 0 79.750 66.295 57.782 +ALB C29 C29 C CH1 0 78.331 66.850 58.007 +ALB C30 C30 C CH1 0 78.122 66.811 59.535 +ALB C31 C31 C CH1 0 79.795 64.950 58.540 +ALB C32 C32 C CR6 0 78.045 69.183 60.451 +ALB C33 C33 C CR16 0 79.973 67.831 60.924 +ALB C34 C34 C CR6 0 79.753 69.969 61.963 +ALB C35 C35 C CR16 0 80.480 68.797 61.708 +ALB C36 C36 C CH3 0 78.301 71.637 60.664 +ALB C37 C37 C C 0 79.363 71.564 63.717 +ALB S S S S2 0 78.638 65.101 59.956 +ALB N1 N1 N NH1 0 81.415 70.804 54.976 +ALB N2 N2 N NH1 0 79.476 72.793 57.222 +ALB N3 N3 N NH0 0 82.098 71.142 50.735 +ALB N4 N4 N NH0 0 78.604 73.772 52.349 +ALB N5 N5 N NH0 0 83.056 74.321 53.551 +ALB N6 N6 N NH1 0 83.119 68.596 56.928 +ALB N7 N7 N NH1 0 82.982 66.044 58.532 +ALB N8 N8 N NR6 0 78.704 70.260 61.041 +ALB N9 N9 N NR6 0 78.736 67.955 60.334 +ALB N10 N10 N NH2 0 79.894 72.597 64.381 +ALB N11 N11 N N 0 80.176 70.967 62.852 +ALB N12 N12 N NT3 1 82.501 74.044 58.814 +ALB O1 O1 O O 0 81.892 73.121 49.765 +ALB O2 O2 O O 0 80.144 70.036 56.706 +ALB O3 O3 O O 0 79.902 74.932 50.984 +ALB O4 O4 O O 0 79.808 74.272 58.891 +ALB O5 O5 O O 0 82.546 75.108 51.552 +ALB O6 O6 O OC -1 81.307 71.549 51.673 +ALB O7 O7 O OC -1 79.539 72.889 52.474 +ALB O8 O8 O OC -1 82.044 73.504 53.493 +ALB O9 O9 O O 0 84.137 70.467 56.130 +ALB O10 O10 O OH1 0 84.350 70.250 59.077 +ALB O11 O11 O O 0 85.001 65.957 57.477 +ALB O12 O12 O OC -1 83.708 62.647 58.022 +ALB O13 O13 O O 0 84.153 63.826 59.855 +ALB O14 O14 O OH1 0 81.391 64.714 60.421 +ALB O15 O15 O O 0 76.946 69.334 59.941 +ALB O16 O16 O O 0 78.242 71.171 63.948 +ALB O17 O17 O OH1 0 78.239 68.159 57.474 +ALB O18 O18 O OH1 0 79.945 66.119 56.385 +ALB H6 H6 H H 0 81.691 68.827 54.921 +ALB H7 H7 H H 0 80.089 72.883 55.322 +ALB H8 H8 H H 0 82.069 73.000 57.131 +ALB H92 H92 H H 0 83.799 68.963 53.632 +ALB H91 H91 H H 0 83.385 70.452 53.325 +ALB H102 H102 H H 0 77.611 71.659 55.927 +ALB H101 H101 H H 0 78.301 71.316 54.552 +ALB H112 H112 H H 0 81.718 75.826 57.036 +ALB H111 H111 H H 0 81.256 74.896 55.851 +ALB H122 H122 H H 0 81.274 69.155 52.455 +ALB H121 H121 H H 0 82.409 68.110 52.173 +ALB H132 H132 H H 0 78.051 74.065 54.883 +ALB H131 H131 H H 0 76.656 73.355 54.990 +ALB H142 H142 H H 0 83.977 75.178 56.601 +ALB H141 H141 H H 0 83.315 76.051 55.479 +ALB H152 H152 H H 0 82.165 69.215 50.232 +ALB H151 H151 H H 0 83.510 69.731 50.811 +ALB H162 H162 H H 0 76.665 73.867 52.856 +ALB H161 H161 H H 0 77.197 72.413 52.760 +ALB H172 H172 H H 0 83.567 73.250 55.170 +ALB H171 H171 H H 0 84.689 74.225 54.711 +ALB H183 H183 H H 0 77.513 76.242 52.399 +ALB H182 H182 H H 0 77.135 75.785 50.928 +ALB H181 H181 H H 0 78.313 76.813 51.165 +ALB H193 H193 H H 0 82.967 70.783 48.159 +ALB H192 H192 H H 0 84.195 71.477 48.886 +ALB H191 H191 H H 0 83.279 72.308 47.899 +ALB H203 H203 H H 0 84.712 76.415 53.345 +ALB H202 H202 H H 0 84.316 76.825 51.878 +ALB H201 H201 H H 0 85.288 75.600 52.113 +ALB H22 H22 H H 0 85.019 68.379 57.483 +ALB H232 H232 H H 0 84.605 68.459 59.874 +ALB H231 H231 H H 0 83.086 68.805 59.545 +ALB H25 H25 H H 0 82.352 64.554 57.365 +ALB H27 H27 H H 0 81.060 63.389 58.990 +ALB H28 H28 H H 0 80.425 66.938 58.122 +ALB H29 H29 H H 0 77.655 66.282 57.559 +ALB H30 H30 H H 0 77.145 66.843 59.689 +ALB H31 H31 H H 0 79.370 64.265 57.967 +ALB H33 H33 H H 0 80.494 67.078 60.754 +ALB H35 H35 H H 0 81.329 68.696 62.095 +ALB H363 H363 H H 0 78.260 72.200 61.444 +ALB H362 H362 H H 0 77.430 71.633 60.240 +ALB H361 H361 H H 0 78.953 71.999 60.044 +ALB H1 H1 H H 0 81.555 71.476 54.432 +ALB H2 H2 H H 0 78.783 72.552 57.701 +ALB H6N H6N H H 0 82.341 68.201 57.000 +ALB H7N1 H7N1 H H 0 82.531 66.514 59.114 +ALB H1N3 H1N3 H H 0 79.400 73.038 64.971 +ALB H1N2 H1N2 H H 0 80.734 72.845 64.235 +ALB H1N4 H1N4 H H 0 83.389 74.103 58.664 +ALB H1N5 H1N5 H H 0 82.368 73.344 59.369 +ALB H H H H 0 82.226 74.793 59.236 +ALB H10 H10 H H 0 84.271 70.624 59.832 +ALB H14 H14 H H 0 80.765 64.410 60.938 +ALB H17 H17 H H 0 77.439 68.420 57.468 +ALB H18 H18 H H 0 80.756 65.998 56.204 loop_ _chem_comp_tree.comp_id @@ -427,12 +426,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ALB FE O1 SING n 2.04 0.08 2.04 0.08 -ALB FE O3 SING n 2.04 0.08 2.04 0.08 -ALB FE O5 SING n 2.04 0.08 2.04 0.08 -ALB FE O6 SING n 2.04 0.08 2.04 0.08 -ALB FE O7 SING n 2.04 0.08 2.04 0.08 -ALB FE O8 SING n 2.04 0.08 2.04 0.08 +ALB FE O1 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O3 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O5 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O6 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O7 SINGLE n 2.02 0.02 2.02 0.02 +ALB FE O8 SINGLE n 2.02 0.02 2.02 0.02 ALB C1 C19 SINGLE n 1.503 0.0198 1.503 0.0198 ALB C1 N3 SINGLE n 1.336 0.0134 1.336 0.0134 ALB C1 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 @@ -798,21 +797,21 @@ ALB C23 O10 H10 108.539 3.00 ALB C27 O14 H14 108.851 3.00 ALB C29 O17 H17 109.120 3.00 ALB C28 O18 H18 109.120 3.00 -ALB O8 FE O1 90.016 6.122 -ALB O8 FE O3 180.0 10.177 -ALB O8 FE O5 90.016 6.122 -ALB O8 FE O7 90.016 6.122 -ALB O8 FE O6 90.016 6.122 -ALB O1 FE O3 90.016 6.122 -ALB O1 FE O5 90.016 6.122 -ALB O1 FE O7 180.0 10.177 -ALB O1 FE O6 90.016 6.122 -ALB O3 FE O5 90.016 6.122 -ALB O3 FE O7 90.016 6.122 -ALB O3 FE O6 90.016 6.122 -ALB O5 FE O7 90.016 6.122 -ALB O5 FE O6 180.0 10.177 -ALB O7 FE O6 90.016 6.122 +ALB O1 FE O3 86.83 4.11 +ALB O1 FE O5 86.83 4.11 +ALB O1 FE O6 75.7 4.37 +ALB O1 FE O7 133.24 9.2 +ALB O1 FE O8 133.24 9.2 +ALB O3 FE O5 86.83 4.11 +ALB O3 FE O6 133.24 9.2 +ALB O3 FE O7 75.7 4.37 +ALB O3 FE O8 133.24 9.2 +ALB O5 FE O6 133.24 9.2 +ALB O5 FE O7 133.24 9.2 +ALB O5 FE O8 75.7 4.37 +ALB O6 FE O7 86.83 4.11 +ALB O6 FE O8 86.83 4.11 +ALB O7 FE O8 86.83 4.11 loop_ _chem_comp_tor.comp_id @@ -824,75 +823,61 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ALB sp2_sp3_1 N3 C1 C19 H193 0.000 20.0 6 -ALB sp2_sp2_21 C19 C1 N3 C15 180.000 5.0 2 -ALB sp2_sp2_24 O1 C1 N3 O6 180.000 5.0 2 -ALB sp3_sp3_79 C8 C11 C14 C17 180.000 10.0 3 -ALB sp3_sp3_88 C9 C12 C15 N3 180.000 10.0 3 -ALB sp3_sp3_97 C10 C13 C16 N4 180.000 10.0 3 -ALB sp3_sp3_106 C11 C14 C17 N5 180.000 10.0 3 -ALB sp2_sp3_50 C1 N3 C15 C12 120.000 20.0 6 -ALB sp2_sp3_56 C3 N4 C16 C13 120.000 20.0 6 -ALB sp2_sp3_62 C5 N5 C17 C14 120.000 20.0 6 -ALB sp2_sp2_25 C7 C2 N1 C6 180.000 5.0 2 -ALB sp2_sp2_28 O2 C2 N1 H1 180.000 5.0 2 -ALB sp2_sp3_7 N1 C2 C7 C10 0.000 20.0 6 -ALB sp2_sp2_41 C6 C21 N6 C22 180.000 5.0 2 -ALB sp2_sp2_44 O9 C21 N6 H6N 180.000 5.0 2 -ALB sp3_sp3_115 C24 C22 C23 O10 180.000 10.0 3 -ALB sp2_sp3_67 N7 C24 C22 C23 0.000 20.0 6 -ALB sp2_sp3_73 C21 N6 C22 C23 0.000 20.0 6 -ALB sp3_sp3_124 C22 C23 O10 H10 180.000 10.0 3 -ALB sp2_sp2_45 C22 C24 N7 C25 180.000 5.0 2 -ALB sp2_sp2_48 O11 C24 N7 H7N1 180.000 5.0 2 -ALB sp2_sp3_79 O12 C26 C25 C27 0.000 20.0 6 -ALB sp3_sp3_128 C26 C25 C27 O14 -60.000 10.0 3 -ALB sp2_sp3_85 C24 N7 C25 C26 0.000 20.0 6 -ALB sp3_sp3_136 C25 C27 C31 C28 180.000 10.0 3 -ALB sp3_sp3_145 C25 C27 O14 H14 180.000 10.0 3 -ALB sp3_sp3_5 O18 C28 C29 O17 60.000 10.0 3 -ALB sp3_sp3_152 O18 C28 C31 C27 180.000 10.0 3 -ALB sp3_sp3_157 C29 C28 O18 H18 180.000 10.0 3 -ALB sp3_sp3_13 O17 C29 C30 S 180.000 10.0 3 -ALB sp3_sp3_160 C28 C29 O17 H17 180.000 10.0 3 -ALB sp3_sp3_19 C29 C30 S C31 60.000 10.0 3 -ALB sp2_sp3_91 C32 N9 C30 C29 150.000 20.0 6 -ALB sp2_sp3_13 N4 C3 C18 H183 0.000 20.0 6 -ALB sp2_sp2_29 C18 C3 N4 C16 180.000 5.0 2 -ALB sp2_sp2_32 O3 C3 N4 O7 180.000 5.0 2 -ALB sp3_sp3_23 C27 C31 S C30 180.000 10.0 3 -ALB sp2_sp2_1 N9 C32 N8 C34 0.000 5.0 1 -ALB sp2_sp2_4 O15 C32 N8 C36 0.000 5.0 1 -ALB sp2_sp2_49 N8 C32 N9 C33 0.000 5.0 1 -ALB sp2_sp2_52 O15 C32 N9 C30 0.000 5.0 1 -ALB sp2_sp2_13 N9 C33 C35 C34 0.000 5.0 1 -ALB sp2_sp2_16 H33 C33 C35 H35 0.000 5.0 1 -ALB sp2_sp2_17 C35 C33 N9 C32 0.000 5.0 1 -ALB sp2_sp2_20 H33 C33 N9 C30 0.000 5.0 1 -ALB sp2_sp2_9 N8 C34 C35 C33 0.000 5.0 1 -ALB sp2_sp2_12 N11 C34 C35 H35 0.000 5.0 1 -ALB sp2_sp2_5 C35 C34 N8 C32 0.000 5.0 1 -ALB sp2_sp2_8 N11 C34 N8 C36 0.000 5.0 1 -ALB sp2_sp2_53 C35 C34 N11 C37 180.000 5.0 2 -ALB sp2_sp3_97 C32 N8 C36 H363 150.000 20.0 6 -ALB sp2_sp2_55 N11 C37 N10 H1N3 180.000 5.0 2 -ALB sp2_sp2_58 O16 C37 N10 H1N2 180.000 5.0 2 -ALB sp2_sp2_59 N10 C37 N11 C34 180.000 5.0 2 -ALB sp2_sp2_33 C8 C4 N2 C7 180.000 5.0 2 -ALB sp2_sp2_36 O4 C4 N2 H2 180.000 5.0 2 -ALB sp2_sp3_19 N2 C4 C8 C11 0.000 20.0 6 -ALB sp2_sp3_25 N5 C5 C20 H203 0.000 20.0 6 -ALB sp2_sp2_37 C20 C5 N5 C17 180.000 5.0 2 -ALB sp2_sp2_40 O5 C5 N5 O8 180.000 5.0 2 -ALB sp2_sp3_31 N6 C21 C6 C9 0.000 20.0 6 -ALB sp2_sp3_37 C2 N1 C6 C9 0.000 20.0 6 -ALB sp3_sp3_25 C21 C6 C9 C12 180.000 10.0 3 -ALB sp2_sp3_43 C4 N2 C7 C2 0.000 20.0 6 -ALB sp3_sp3_34 C13 C10 C7 C2 180.000 10.0 3 -ALB sp3_sp3_43 C14 C11 C8 C4 180.000 10.0 3 -ALB sp3_sp3_52 C4 C8 N12 H1N4 180.000 10.0 3 -ALB sp3_sp3_61 C15 C12 C9 C6 180.000 10.0 3 -ALB sp3_sp3_70 C7 C10 C13 C16 180.000 10.0 3 +ALB sp2_sp3_1 N3 C1 C19 H193 0.000 20.0 6 +ALB sp2_sp2_1 C19 C1 N3 C15 180.000 5.0 2 +ALB sp3_sp3_1 C8 C11 C14 C17 180.000 10.0 3 +ALB sp3_sp3_2 C9 C12 C15 N3 180.000 10.0 3 +ALB sp3_sp3_3 C10 C13 C16 N4 180.000 10.0 3 +ALB sp3_sp3_4 C11 C14 C17 N5 180.000 10.0 3 +ALB sp2_sp3_2 C1 N3 C15 C12 120.000 20.0 6 +ALB sp2_sp3_3 C3 N4 C16 C13 120.000 20.0 6 +ALB sp2_sp3_4 C5 N5 C17 C14 120.000 20.0 6 +ALB sp2_sp2_2 C7 C2 N1 C6 180.000 5.0 2 +ALB sp2_sp3_5 N1 C2 C7 C10 0.000 20.0 6 +ALB sp2_sp2_3 C6 C21 N6 C22 180.000 5.0 2 +ALB sp3_sp3_5 C24 C22 C23 O10 180.000 10.0 3 +ALB sp2_sp3_6 N7 C24 C22 C23 0.000 20.0 6 +ALB sp2_sp3_7 C21 N6 C22 C23 0.000 20.0 6 +ALB sp3_sp3_6 C22 C23 O10 H10 180.000 10.0 3 +ALB sp2_sp2_4 C22 C24 N7 C25 180.000 5.0 2 +ALB sp2_sp3_8 O12 C26 C25 C27 0.000 20.0 6 +ALB sp3_sp3_7 C26 C25 C27 O14 -60.000 10.0 3 +ALB sp2_sp3_9 C24 N7 C25 C26 0.000 20.0 6 +ALB sp3_sp3_8 C25 C27 C31 C28 180.000 10.0 3 +ALB sp3_sp3_9 C25 C27 O14 H14 180.000 10.0 3 +ALB sp3_sp3_10 O18 C28 C29 O17 60.000 10.0 3 +ALB sp3_sp3_11 O18 C28 C31 C27 180.000 10.0 3 +ALB sp3_sp3_12 C29 C28 O18 H18 180.000 10.0 3 +ALB sp3_sp3_13 O17 C29 C30 S 180.000 10.0 3 +ALB sp3_sp3_14 C28 C29 O17 H17 180.000 10.0 3 +ALB sp3_sp3_15 C29 C30 S C31 60.000 10.0 3 +ALB sp2_sp3_10 C32 N9 C30 C29 150.000 20.0 6 +ALB sp2_sp3_11 N4 C3 C18 H183 0.000 20.0 6 +ALB sp2_sp2_5 C18 C3 N4 C16 180.000 5.0 2 +ALB sp3_sp3_16 C27 C31 S C30 180.000 10.0 3 +ALB sp2_sp2_6 O15 C32 N8 C36 0.000 5.0 1 +ALB sp2_sp2_7 O15 C32 N9 C30 0.000 5.0 1 +ALB sp2_sp2_8 N9 C33 C35 C34 0.000 5.0 1 +ALB sp2_sp2_9 C35 C33 N9 C30 180.000 5.0 1 +ALB sp2_sp2_10 N11 C34 C35 C33 180.000 5.0 1 +ALB sp2_sp2_11 N11 C34 N8 C36 0.000 5.0 1 +ALB sp2_sp2_12 C35 C34 N11 C37 180.000 5.0 2 +ALB sp2_sp3_12 C32 N8 C36 H363 150.000 20.0 6 +ALB sp2_sp2_13 N11 C37 N10 H1N3 180.000 5.0 2 +ALB sp2_sp2_14 N10 C37 N11 C34 180.000 5.0 2 +ALB sp2_sp2_15 C8 C4 N2 C7 180.000 5.0 2 +ALB sp2_sp3_13 N2 C4 C8 C11 0.000 20.0 6 +ALB sp2_sp3_14 N5 C5 C20 H203 0.000 20.0 6 +ALB sp2_sp2_16 C20 C5 N5 C17 180.000 5.0 2 +ALB sp2_sp3_15 N6 C21 C6 C9 0.000 20.0 6 +ALB sp2_sp3_16 C2 N1 C6 C9 0.000 20.0 6 +ALB sp3_sp3_17 C21 C6 C9 C12 180.000 10.0 3 +ALB sp2_sp3_17 C4 N2 C7 C2 0.000 20.0 6 +ALB sp3_sp3_18 C13 C10 C7 C2 180.000 10.0 3 +ALB sp3_sp3_19 C14 C11 C8 C4 180.000 10.0 3 +ALB sp3_sp3_20 C4 C8 N12 H1N4 180.000 10.0 3 +ALB sp3_sp3_21 C15 C12 C9 C6 180.000 10.0 3 +ALB sp3_sp3_22 C7 C10 C13 C16 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1033,14 +1018,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ALB acedrg 289 "dictionary generator" -ALB acedrg_database 12 "data source" -ALB rdkit 2019.09.1 "Chemoinformatics tool" -ALB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ALB servalcat 0.4.62 'optimization tool' +ALB acedrg 311 'dictionary generator' +ALB 'acedrg_database' 12 'data source' +ALB rdkit 2019.09.1 'Chemoinformatics tool' +ALB servalcat 0.4.93 'optimization tool' +ALB metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/ALF.cif b/a/ALF.cif index ca7d12930d..abdd12071d 100644 --- a/a/ALF.cif +++ b/a/ALF.cif @@ -13,17 +13,18 @@ data_comp_ALF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ALF AL AL AL -1.00 7.386 68.831 74.609 -ALF F1 F F -1.00 8.610 70.044 75.195 -ALF F2 F F -1.00 6.162 67.617 74.024 -ALF F3 F F -1.00 8.340 68.609 73.075 -ALF F4 F F -1.00 6.433 69.052 76.144 +ALF AL AL AL AL -1.00 7.386 68.831 74.609 +ALF F1 F1 F F -1.00 8.610 70.044 75.195 +ALF F2 F2 F F -1.00 6.162 67.617 74.024 +ALF F3 F3 F F -1.00 8.340 68.609 73.075 +ALF F4 F4 F F -1.00 6.433 69.052 76.144 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ALF acedrg 302 'dictionary generator' +ALF acedrg 311 'dictionary generator' ALF 'acedrg_database' 12 'data source' ALF rdkit 2019.09.1 'Chemoinformatics tool' -ALF servalcat 0.4.92 'optimization tool' -ALF metalCoord 0.1.51 'metal coordination analysis' +ALF metalCoord 0.1.63 'metal coordination analysis' +ALF servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id diff --git a/a/AMS.cif b/a/AMS.cif index 053025b8a1..bfb760370f 100644 --- a/a/AMS.cif +++ b/a/AMS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AMS AMS 3-MERCURI-4-AMINOBENZENESULFONAMIDE NON-POLYMER 18 11 . data_comp_AMS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,25 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AMS HG HG HG HG 1.00 -3.024 1.892 11.919 -AMS C1 C1 C CR6 0 -5.367 2.314 15.413 -AMS C2 C2 C CR16 0 -4.541 1.898 14.381 -AMS C3 C3 C CR6 -1 -4.265 2.742 13.313 -AMS C4 C4 C CR6 0 -4.817 4.016 13.280 -AMS C5 C5 C CR16 0 -5.644 4.440 14.315 -AMS C6 C6 C CR16 0 -5.911 3.592 15.371 -AMS S1 S1 S S3 0 -5.709 1.231 16.770 -AMS O1 O1 O O 0 -6.995 1.568 17.286 -AMS O2 O2 O O 0 -4.582 1.281 17.642 -AMS N1 N1 N N32 0 -5.809 -0.269 16.217 -AMS N2 N2 N NH2 0 -4.543 4.822 12.244 -AMS H2 H2 H H 0 -4.172 1.031 14.415 -AMS H5 H5 H H 0 -6.023 5.302 14.300 -AMS H6 H6 H H 0 -6.469 3.883 16.065 -AMS HN11 HN11 H H 0 -6.014 -0.843 16.824 -AMS HN12 HN12 H H 0 -6.241 -0.332 15.476 -AMS HN21 HN21 H H 0 -4.019 4.551 11.589 -AMS HN22 HN22 H H 0 -4.880 5.636 12.197 +AMS HG HG HG HG 1.00 -3.053 2.037 11.788 +AMS C1 C1 C CR6 0 -5.523 2.311 15.326 +AMS C2 C2 C CR16 0 -4.675 1.886 14.314 +AMS C3 C3 C CR6 -1 -4.311 2.748 13.287 +AMS C4 C4 C CR6 0 -4.796 4.052 13.276 +AMS C5 C5 C CR16 0 -5.642 4.483 14.291 +AMS C6 C6 C CR16 0 -5.997 3.616 15.305 +AMS S1 S1 S S3 0 -5.995 1.227 16.644 +AMS O1 O1 O O 0 -7.408 1.339 16.796 +AMS O2 O2 O O 0 -5.159 1.535 17.757 +AMS N1 N1 N N32 0 -5.690 -0.292 16.237 +AMS N2 N2 N NH2 0 -4.439 4.878 12.282 +AMS H2 H2 H H 0 -4.352 1.001 14.330 +AMS H5 H5 H H 0 -5.975 5.364 14.292 +AMS H6 H6 H H 0 -6.568 3.913 15.986 +AMS HN11 HN11 H H 0 -5.870 -0.849 16.867 +AMS HN12 HN12 H H 0 -5.992 -0.505 15.460 +AMS HN21 HN21 H H 0 -3.904 4.607 11.637 +AMS HN22 HN22 H H 0 -4.732 5.710 12.253 loop_ _chem_comp_tree.comp_id @@ -101,7 +100,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AMS C3 HG SING n 2.05 0.2 2.05 0.2 +AMS C3 HG SINGLE n 2.08 0.03 2.08 0.03 AMS C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 AMS C1 C6 SINGLE y 1.387 0.0100 1.387 0.0100 AMS C1 S1 SINGLE n 1.767 0.0100 1.767 0.0100 @@ -128,34 +127,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AMS C2 C1 C6 118.955 1.50 -AMS C2 C1 S1 120.371 1.50 -AMS C6 C1 S1 120.674 1.50 -AMS C1 C2 C3 120.397 1.50 -AMS C1 C2 H2 118.905 1.50 -AMS C3 C2 H2 120.698 1.50 -AMS C2 C3 C4 120.397 3.00 -AMS C3 C4 C5 120.397 1.50 -AMS C3 C4 N2 119.067 1.50 -AMS C5 C4 N2 120.536 1.50 -AMS C4 C5 C6 119.577 1.50 -AMS C4 C5 H5 120.527 1.50 -AMS C6 C5 H5 119.896 1.50 -AMS C1 C6 C5 120.276 1.50 -AMS C1 C6 H6 119.962 1.50 -AMS C5 C6 H6 119.761 1.50 -AMS C1 S1 O1 107.403 1.50 -AMS C1 S1 O2 107.403 1.50 -AMS C1 S1 N1 108.409 1.50 -AMS O1 S1 O2 119.006 1.50 -AMS O1 S1 N1 107.150 1.50 -AMS O2 S1 N1 107.150 1.50 -AMS S1 N1 HN11 113.417 3.00 -AMS S1 N1 HN12 113.417 3.00 -AMS HN11 N1 HN12 116.246 3.00 -AMS C4 N2 HN21 120.331 3.00 -AMS C4 N2 HN22 120.331 3.00 -AMS HN21 N2 HN22 119.338 3.00 +AMS HG C3 C2 119.8015 5.0 +AMS HG C3 C4 119.8015 5.0 +AMS C2 C1 C6 118.955 1.50 +AMS C2 C1 S1 120.371 1.50 +AMS C6 C1 S1 120.674 1.50 +AMS C1 C2 C3 120.397 1.50 +AMS C1 C2 H2 118.905 1.50 +AMS C3 C2 H2 120.698 1.50 +AMS C2 C3 C4 120.397 3.00 +AMS C3 C4 C5 120.397 1.50 +AMS C3 C4 N2 119.067 1.50 +AMS C5 C4 N2 120.536 1.50 +AMS C4 C5 C6 119.577 1.50 +AMS C4 C5 H5 120.527 1.50 +AMS C6 C5 H5 119.896 1.50 +AMS C1 C6 C5 120.276 1.50 +AMS C1 C6 H6 119.962 1.50 +AMS C5 C6 H6 119.761 1.50 +AMS C1 S1 O1 107.403 1.50 +AMS C1 S1 O2 107.403 1.50 +AMS C1 S1 N1 108.409 1.50 +AMS O1 S1 O2 119.006 1.50 +AMS O1 S1 N1 107.150 1.50 +AMS O2 S1 N1 107.150 1.50 +AMS S1 N1 HN11 113.417 3.00 +AMS S1 N1 HN12 113.417 3.00 +AMS HN11 N1 HN12 116.246 3.00 +AMS C4 N2 HN21 120.331 3.00 +AMS C4 N2 HN22 120.331 3.00 +AMS HN21 N2 HN22 119.338 3.00 loop_ _chem_comp_tor.comp_id @@ -167,20 +168,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AMS const_sp2_sp2_1 C6 C1 C2 C3 0.000 0.0 1 -AMS const_sp2_sp2_4 S1 C1 C2 H2 0.000 0.0 1 -AMS const_17 C2 C1 C6 C5 0.000 0.0 1 -AMS const_20 S1 C1 C6 H6 0.000 0.0 1 -AMS sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 -AMS const_sp2_sp2_5 C1 C2 C3 C4 0.000 0.0 1 -AMS const_sp2_sp2_7 C2 C3 C4 C5 0.000 0.0 1 -AMS sp2_sp2_21 C5 C4 N2 HN21 180.000 5.0 2 -AMS sp2_sp2_24 C3 C4 N2 HN22 180.000 5.0 2 -AMS const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -AMS const_12 N2 C4 C5 H5 0.000 0.0 1 -AMS const_13 C4 C5 C6 C1 0.000 0.0 1 -AMS const_16 H5 C5 C6 H6 0.000 0.0 1 -AMS sp3_sp3_2 HN11 N1 S1 O1 -60.000 10.0 3 +AMS const_0 S1 C1 C2 C3 180.000 0.0 1 +AMS const_1 S1 C1 C6 C5 180.000 0.0 1 +AMS sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 +AMS const_2 C1 C2 C3 C4 0.000 0.0 1 +AMS const_3 C2 C3 C4 N2 180.000 0.0 1 +AMS sp2_sp2_1 C3 C4 N2 HN21 0.000 5.0 2 +AMS const_4 N2 C4 C5 C6 180.000 0.0 1 +AMS const_5 C4 C5 C6 C1 0.000 0.0 1 +AMS sp3_sp3_1 HN11 N1 S1 O1 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -197,6 +193,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +AMS plan-3 HG 0.060 +AMS plan-3 C3 0.060 +AMS plan-3 C2 0.060 +AMS plan-3 C4 0.060 AMS plan-1 C1 0.020 AMS plan-1 C2 0.020 AMS plan-1 C3 0.020 @@ -230,14 +230,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AMS acedrg 290 "dictionary generator" -AMS acedrg_database 12 "data source" -AMS rdkit 2019.09.1 "Chemoinformatics tool" -AMS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AMS servalcat 0.4.62 'optimization tool' +AMS acedrg 311 'dictionary generator' +AMS 'acedrg_database' 12 'data source' +AMS rdkit 2019.09.1 'Chemoinformatics tool' +AMS servalcat 0.4.93 'optimization tool' +AMS metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AMW.cif b/a/AMW.cif index 9fbcc222f6..8c3b498708 100644 --- a/a/AMW.cif +++ b/a/AMW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AMW AMW "ADENOSINE MONOTUNGSTATE" NON-POLYMER 36 22 . data_comp_AMW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AMW W W W W 5.00 10.152 18.551 20.759 -AMW O1W O1W O O -2 9.815 19.793 19.389 -AMW O2W O2W O O -1 11.584 17.332 20.593 -AMW O3W O3W O O -1 8.976 17.331 19.945 -AMW "O5'" O5' O OC -1 9.084 18.555 22.312 -AMW "C5'" C5' C CH2 0 8.941 19.912 22.751 -AMW "C4'" C4' C CH1 0 9.083 19.978 24.229 -AMW "O4'" O4' O O2 0 9.343 21.365 24.581 -AMW "C3'" C3' C CH1 0 7.911 19.521 25.122 -AMW "O3'" O3' O OH1 0 8.387 18.607 26.105 -AMW "C2'" C2' C CH1 0 7.361 20.829 25.716 -AMW "O2'" O2' O OH1 0 6.824 20.655 27.013 -AMW "C1'" C1' C CH1 0 8.607 21.716 25.746 -AMW N9 N9 N NR5 0 8.317 23.151 25.710 -AMW C8 C8 C CR15 0 7.944 23.906 24.626 -AMW N7 N7 N NRD5 0 7.752 25.172 24.904 -AMW C5 C5 C CR56 0 8.018 25.260 26.263 -AMW C6 C6 C CR6 0 7.990 26.346 27.158 -AMW N6 N6 N NH2 0 7.672 27.591 26.803 -AMW N1 N1 N NRD6 0 8.309 26.094 28.452 -AMW C2 C2 C CR16 0 8.627 24.843 28.802 -AMW N3 N3 N NRD6 0 8.686 23.750 28.049 -AMW C4 C4 C CR56 0 8.367 24.023 26.772 -AMW HOW2 HOW2 H H 0 11.322 16.627 20.164 -AMW HOW3 HOW3 H H 0 8.172 17.654 19.956 -AMW "H5'1" H5'1 H H 0 8.054 20.260 22.480 -AMW "H5'2" H5'2 H H 0 9.643 20.468 22.328 -AMW "H4'" H4' H H 0 9.882 19.440 24.448 -AMW "H3'" H3' H H 0 7.206 19.081 24.579 -AMW "HO3'" HO3' H H 0 7.745 18.259 26.522 -AMW "H2'" H2' H H 0 6.684 21.223 25.110 -AMW "HO2'" HO2' H H 0 6.403 21.343 27.255 -AMW "H1'" H1' H H 0 9.154 21.504 26.578 -AMW H8 H8 H H 0 7.836 23.544 23.763 -AMW HN61 HN61 H H 0 7.669 28.237 27.402 -AMW HN62 HN62 H H 0 7.463 27.769 25.966 -AMW H2 H2 H H 0 8.841 24.720 29.715 +AMW W W W W 5.00 10.539 18.755 21.098 +AMW O1W O1W O O -1 9.814 19.332 19.653 +AMW O2W O2W O O -1 12.019 18.466 20.272 +AMW O3W O3W O O -1 10.023 17.141 20.793 +AMW "O5'" O5' O OC -1 9.088 19.061 21.954 +AMW "C5'" C5' C CH2 0 9.123 20.350 22.583 +AMW "C4'" C4' C CH1 0 9.195 20.201 24.061 +AMW "O4'" O4' O O2 0 9.360 21.534 24.621 +AMW "C3'" C3' C CH1 0 8.013 19.567 24.820 +AMW "O3'" O3' O OH1 0 8.504 18.593 25.737 +AMW "C2'" C2' C CH1 0 7.324 20.760 25.503 +AMW "O2'" O2' O OH1 0 6.703 20.402 26.722 +AMW "C1'" C1' C CH1 0 8.494 21.720 25.733 +AMW N9 N9 N NR5 0 8.127 23.136 25.802 +AMW C8 C8 C CR15 0 7.603 23.909 24.795 +AMW N7 N7 N NRD5 0 7.374 25.151 25.144 +AMW C5 C5 C CR56 0 7.783 25.205 26.469 +AMW C6 C6 C CR6 0 7.797 26.257 27.404 +AMW N6 N6 N NH2 0 7.378 27.494 27.134 +AMW N1 N1 N NRD6 0 8.269 25.981 28.644 +AMW C2 C2 C CR16 0 8.689 24.738 28.908 +AMW N3 N3 N NRD6 0 8.720 23.676 28.111 +AMW C4 C4 C CR56 0 8.249 23.973 26.887 +AMW HOW2 HOW2 H H 0 11.888 18.057 19.520 +AMW HOW3 HOW3 H H 0 9.214 17.120 20.483 +AMW "H5'1" H5'1 H H 0 8.310 20.861 22.340 +AMW "H5'2" H5'2 H H 0 9.918 20.849 22.266 +AMW "H4'" H4' H H 0 10.012 19.677 24.239 +AMW "H3'" H3' H H 0 7.381 19.134 24.189 +AMW "HO3'" HO3' H H 0 7.869 18.155 26.073 +AMW "H2'" H2' H H 0 6.665 21.172 24.887 +AMW "HO2'" HO2' H H 0 6.213 21.027 27.001 +AMW "H1'" H1' H H 0 8.979 21.456 26.588 +AMW H8 H8 H H 0 7.418 23.571 23.935 +AMW HN61 HN61 H H 0 7.407 28.119 27.755 +AMW HN62 HN62 H H 0 7.070 27.688 26.332 +AMW H2 H2 H H 0 9.008 24.596 29.787 loop_ _chem_comp_tree.comp_id @@ -157,10 +156,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AMW W O1W DOUB n 1.88 0.1 1.88 0.1 -AMW W O2W SING n 1.88 0.1 1.88 0.1 -AMW W O3W SING n 1.88 0.1 1.88 0.1 -AMW W "O5'" SING n 1.88 0.1 1.88 0.1 +AMW W O1W SINGLE n 1.71 0.04 1.71 0.04 +AMW W O2W SINGLE n 1.71 0.04 1.71 0.04 +AMW W O3W SINGLE n 1.71 0.04 1.71 0.04 +AMW W "O5'" SINGLE n 1.71 0.04 1.71 0.04 AMW "O5'" "C5'" SINGLE n 1.432 0.0200 1.432 0.0200 AMW "C5'" "C4'" SINGLE n 1.469 0.0200 1.469 0.0200 AMW "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 @@ -265,11 +264,11 @@ AMW N9 C4 C5 105.797 1.50 AMW N9 C4 N3 127.848 1.50 AMW C5 C4 N3 126.355 1.50 AMW O1W W O3W 90.0 5.0 -AMW O1W W O2W 120.001 5.0 -AMW O1W W "O5'" 119.999 5.0 +AMW O1W W O2W 90.0 5.0 +AMW O1W W "O5'" 90.0 5.0 AMW O3W W O2W 90.0 5.0 AMW O3W W "O5'" 90.0 5.0 -AMW O2W W "O5'" 120.001 5.0 +AMW O2W W "O5'" 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -281,31 +280,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AMW sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 -AMW const_13 N7 C8 N9 C4 0.000 0.0 1 -AMW const_16 H8 C8 N9 "C1'" 0.000 0.0 1 -AMW const_25 C5 C4 N9 C8 0.000 0.0 1 -AMW const_28 N3 C4 N9 "C1'" 0.000 0.0 1 -AMW const_17 N9 C8 N7 C5 0.000 0.0 1 -AMW const_19 C4 C5 N7 C8 0.000 0.0 1 -AMW const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 -AMW const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 -AMW const_21 N9 C4 C5 N7 0.000 0.0 1 -AMW const_24 N3 C4 C5 C6 0.000 0.0 1 -AMW sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 -AMW sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 -AMW const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 -AMW const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 -AMW const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 -AMW const_11 C5 C4 N3 C2 0.000 0.0 1 -AMW sp3_sp3_25 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -AMW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -AMW sp3_sp3_38 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -AMW sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -AMW sp3_sp3_43 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -AMW sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -AMW sp3_sp3_46 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 -AMW sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AMW sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AMW const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AMW const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AMW const_2 N9 C8 N7 C5 0.000 0.0 1 +AMW const_3 C6 C5 N7 C8 180.000 0.0 1 +AMW const_4 N7 C5 C6 N6 0.000 0.0 1 +AMW const_5 N9 C4 C5 N7 0.000 0.0 1 +AMW sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +AMW const_6 N6 C6 N1 C2 180.000 0.0 1 +AMW const_7 N3 C2 N1 C6 0.000 0.0 1 +AMW const_8 N1 C2 N3 C4 0.000 0.0 1 +AMW const_9 N9 C4 N3 C2 180.000 0.0 1 +AMW sp3_sp3_1 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AMW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AMW sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AMW sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AMW sp3_sp3_5 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +AMW sp3_sp3_6 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AMW sp3_sp3_7 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +AMW sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -376,14 +370,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AMW acedrg 290 "dictionary generator" -AMW acedrg_database 12 "data source" -AMW rdkit 2019.09.1 "Chemoinformatics tool" -AMW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AMW servalcat 0.4.62 'optimization tool' +AMW acedrg 311 'dictionary generator' +AMW 'acedrg_database' 12 'data source' +AMW rdkit 2019.09.1 'Chemoinformatics tool' +AMW servalcat 0.4.93 'optimization tool' +AMW metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AOH.cif b/a/AOH.cif index 29a3e94fdc..564356caf7 100644 --- a/a/AOH.cif +++ b/a/AOH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AOH AOH "8(1)-OH-Chlorophyll aF" NON-POLYMER 120 60 . data_comp_AOH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,127 +20,127 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AOH MG MG MG MG 2.00 138.918 74.525 -9.141 -AOH C1 C1 C CH2 0 144.752 74.377 -15.863 -AOH C2 C2 C C1 0 144.998 75.388 -14.782 -AOH C3 C3 C C 0 144.755 76.707 -14.770 -AOH C4 C4 C CH3 0 144.594 77.623 -15.965 -AOH C5 C5 C CH2 0 144.552 77.385 -13.426 -AOH C6 C6 C CH2 0 145.837 77.950 -12.787 -AOH C7 C7 C C1 0 145.589 79.008 -11.733 -AOH C8 C8 C C 0 146.291 80.107 -11.401 -AOH C9 C9 C CH3 0 147.464 80.669 -12.178 -AOH C10 C10 C CH2 0 145.946 80.875 -10.137 -AOH C11 C11 C CH2 0 144.840 81.935 -10.313 -AOH C15 C15 C CH3 0 142.405 82.906 -8.325 -AOH C14 C14 C CH3 0 144.142 84.573 -7.479 -AOH C13 C13 C C 0 143.835 83.425 -8.427 -AOH C12 C12 C C1 0 144.814 82.983 -9.224 -AOH NB NB N NRD5 0 139.728 76.426 -9.083 -AOH ND ND N NRD5 0 138.110 72.641 -9.090 -AOH C1A C1A C CR5 0 140.571 72.748 -11.169 -AOH C1B C1B C CR5 0 140.984 76.799 -9.438 -AOH C1C C1C C CR5 0 137.029 76.304 -7.503 -AOH C1D C1D C CR5 0 137.086 72.049 -8.386 -AOH C2A C2A C CH1 0 141.534 72.859 -12.334 -AOH C2B C2B C CR5 0 141.224 78.053 -8.933 -AOH C2C C2C C CR5 0 135.844 76.329 -6.800 -AOH C2D C2D C CR5 0 137.025 70.679 -8.738 -AOH C3A C3A C CH1 0 142.465 74.002 -11.814 -AOH C3B C3B C CR5 0 140.100 78.455 -8.265 -AOH C3C C3C C CR5 0 135.373 75.026 -6.691 -AOH C3D C3D C CR55 0 138.068 70.462 -9.680 -AOH C4A C4A C CR5 0 141.572 74.663 -10.763 -AOH C4B C4B C CR5 0 139.168 77.439 -8.384 -AOH C4C C4C C CR5 0 136.318 74.216 -7.333 -AOH C4D C4D C CR55 0 138.704 71.678 -9.866 -AOH CAA CAA C CH2 0 140.764 73.124 -13.645 -AOH CAB CAB C CH2 0 139.914 79.764 -7.539 -AOH CAC CAC C CH1 0 134.104 74.591 -5.995 -AOH CAD CAD C CR5 0 138.727 69.462 -10.527 -AOH CBA CBA C CH2 0 141.484 72.749 -14.945 -AOH CBB CBB C CH3 0 140.232 79.663 -6.053 -AOH CBC CBC C CH3 0 134.378 73.993 -4.635 -AOH CBD CBD C CH1 0 139.918 70.201 -11.260 -AOH CED CED C CH3 0 142.621 70.202 -9.033 -AOH CGA CGA C C 0 142.354 73.836 -15.511 -AOH CGD CGD C C 0 141.237 69.550 -10.873 -AOH CHA CHA C CR5 0 139.805 71.649 -10.802 -AOH CHB CHB C C1 0 141.843 75.937 -10.231 -AOH CHC CHC C C1 0 137.869 77.391 -7.840 -AOH CHD CHD C C1 0 136.298 72.809 -7.516 -AOH CMA CMA C CH3 0 143.801 73.499 -11.251 -AOH CMB CMB C CH3 0 142.488 78.862 -9.058 -AOH CMC CMC C CH3 0 135.139 77.532 -6.226 -AOH CMD CMD C CH3 0 136.081 69.632 -8.244 -AOH NA NA N NRD5 -1 140.489 73.920 -10.451 -AOH NC NC N NRD5 -1 137.313 75.015 -7.833 -AOH O1 O1 O OH1 0 133.390 73.699 -6.841 -AOH O1A O1A O O 0 141.943 74.882 -15.965 -AOH O1D O1D O O 0 141.998 69.069 -11.669 -AOH O2A O2A O O 0 143.666 73.497 -15.464 -AOH O2D O2D O O 0 141.436 69.535 -9.544 -AOH OBD OBD O O 0 138.478 68.276 -10.696 -AOH H12 H12 H H 0 145.564 73.843 -16.006 -AOH H11 H11 H H 0 144.520 74.817 -16.707 -AOH H2 H2 H H 0 145.278 75.001 -13.967 -AOH H43 H43 H H 0 144.882 77.174 -16.773 -AOH H41 H41 H H 0 145.134 78.421 -15.844 -AOH H42 H42 H H 0 143.664 77.878 -16.056 -AOH H52 H52 H H 0 144.154 76.741 -12.803 -AOH H51 H51 H H 0 143.906 78.116 -13.532 -AOH H61 H61 H H 0 146.401 78.315 -13.494 -AOH H62 H62 H H 0 146.338 77.213 -12.383 -AOH H71 H71 H H 0 144.826 78.827 -11.194 -AOH H92 H92 H H 0 147.410 80.403 -13.107 -AOH H91 H91 H H 0 148.292 80.335 -11.800 -AOH H93 H93 H H 0 147.461 81.638 -12.133 -AOH H101 H101 H H 0 146.754 81.315 -9.798 -AOH H102 H102 H H 0 145.657 80.237 -9.451 -AOH H112 H112 H H 0 143.977 81.483 -10.356 -AOH H111 H111 H H 0 144.962 82.379 -11.176 -AOH H151 H151 H H 0 141.779 83.639 -8.435 -AOH H1 H1 H H 0 142.268 82.496 -7.457 -AOH H5 H5 H H 0 142.234 82.248 -9.013 -AOH H141 H141 H H 0 143.356 84.807 -6.960 -AOH H142 H142 H H 0 144.425 85.347 -7.989 -AOH H143 H143 H H 0 144.853 84.313 -6.875 -AOH H121 H121 H H 0 145.660 83.410 -9.115 -AOH H2A H2A H H 0 142.035 72.007 -12.436 -AOH H3A H3A H H 0 142.695 74.652 -12.530 -AOH HAA2 HAA2 H H 0 140.527 74.081 -13.682 -AOH HAA1 HAA1 H H 0 139.918 72.619 -13.611 -AOH H6 H6 H H 0 138.981 80.062 -7.643 -AOH H3 H3 H H 0 140.486 80.455 -7.943 -AOH HAC HAC H H 0 133.523 75.378 -5.857 -AOH HBA2 HBA2 H H 0 140.808 72.515 -15.616 -AOH HBA1 HBA1 H H 0 142.030 71.946 -14.794 -AOH H4 H4 H H 0 140.099 80.532 -5.631 -AOH HBB1 HBB1 H H 0 141.160 79.385 -5.936 -AOH H7 H7 H H 0 139.643 79.007 -5.637 -AOH HBC1 HBC1 H H 0 134.911 73.196 -4.735 -AOH HBC3 HBC3 H H 0 133.543 73.769 -4.208 -AOH HBC2 HBC2 H H 0 134.854 74.633 -4.093 -AOH HBD HBD H H 0 139.826 70.159 -12.250 -AOH HED3 HED3 H H 0 143.413 69.798 -9.424 -AOH HED1 HED1 H H 0 142.653 70.108 -8.067 -AOH HED2 HED2 H H 0 142.587 71.144 -9.266 -AOH HHB HHB H H 0 142.686 76.302 -10.447 -AOH HHC2 HHC2 H H 0 137.540 78.238 -7.578 -AOH HHD1 HHD1 H H 0 135.640 72.323 -7.039 -AOH HMA3 HMA3 H H 0 144.335 74.256 -10.948 -AOH HMA2 HMA2 H H 0 144.294 73.019 -11.942 -AOH HMA1 HMA1 H H 0 143.640 72.902 -10.496 -AOH HMB3 HMB3 H H 0 142.285 79.727 -9.451 -AOH HMB2 HMB2 H H 0 143.129 78.401 -9.619 -AOH HMB1 HMB1 H H 0 142.875 78.996 -8.177 -AOH HMC3 HMC3 H H 0 134.225 77.563 -6.554 -AOH HMC1 HMC1 H H 0 135.591 78.348 -6.484 -AOH HMC2 HMC2 H H 0 135.127 77.468 -5.257 -AOH HMD1 HMD1 H H 0 135.948 68.962 -8.936 -AOH HMD3 HMD3 H H 0 135.228 70.042 -8.023 -AOH HMD2 HMD2 H H 0 136.451 69.209 -7.451 -AOH H8 H8 H H 0 132.580 73.619 -6.578 +AOH MG MG MG MG 2.00 139.083 74.043 -8.798 +AOH C1 C1 C CH2 0 144.467 74.889 -15.531 +AOH C2 C2 C C1 0 144.514 75.959 -14.485 +AOH C3 C3 C C 0 143.709 77.017 -14.294 +AOH C4 C4 C CH3 0 142.547 77.469 -15.154 +AOH C5 C5 C CH2 0 143.950 77.879 -13.067 +AOH C6 C6 C CH2 0 145.049 78.946 -13.230 +AOH C7 C7 C C1 0 145.306 79.781 -11.998 +AOH C8 C8 C C 0 146.175 80.788 -11.798 +AOH C9 C9 C CH3 0 147.121 81.348 -12.840 +AOH C10 C10 C CH2 0 146.272 81.455 -10.437 +AOH C11 C11 C CH2 0 145.306 82.638 -10.226 +AOH C15 C15 C CH3 0 143.940 85.331 -9.292 +AOH C14 C14 C CH3 0 145.362 85.089 -7.144 +AOH C13 C13 C C 0 144.961 84.521 -8.498 +AOH C12 C12 C C1 0 145.504 83.379 -8.925 +AOH NB NB N NRD5 1 139.727 76.032 -8.866 +AOH ND ND N NRD5 1 138.054 72.293 -9.165 +AOH C1A C1A C CR5 0 140.574 72.386 -11.137 +AOH C1B C1B C CR5 0 140.860 76.498 -9.456 +AOH C1C C1C C CR5 0 137.120 75.854 -7.187 +AOH C1D C1D C CR5 0 136.978 71.714 -8.522 +AOH C2A C2A C CH1 0 141.654 72.466 -12.203 +AOH C2B C2B C CR5 0 141.044 77.812 -9.096 +AOH C2C C2C C CR5 0 135.941 75.862 -6.471 +AOH C2D C2D C CR5 0 136.877 70.360 -8.925 +AOH C3A C3A C CH1 0 142.505 73.662 -11.671 +AOH C3B C3B C CR5 0 140.008 78.158 -8.270 +AOH C3C C3C C CR5 0 135.395 74.584 -6.526 +AOH C3D C3D C CR55 0 137.936 70.137 -9.841 +AOH C4A C4A C CR5 0 141.503 74.349 -10.747 +AOH C4B C4B C CR5 0 139.198 77.043 -8.139 +AOH C4C C4C C CR5 0 136.278 73.818 -7.303 +AOH C4D C4D C CR55 0 138.623 71.332 -9.957 +AOH CAA CAA C CH2 0 141.037 72.644 -13.608 +AOH CAB CAB C CH2 0 139.790 79.500 -7.616 +AOH CAC CAC C CH1 0 134.101 74.126 -5.891 +AOH CAD CAD C CR5 0 138.586 69.144 -10.702 +AOH CBA CBA C CH2 0 141.908 72.222 -14.798 +AOH CBB CBB C CH3 0 140.379 79.572 -6.213 +AOH CBC CBC C CH3 0 134.333 73.301 -4.645 +AOH CBD CBD C CH1 0 139.785 69.884 -11.419 +AOH CED CED C CH3 0 142.674 68.631 -9.394 +AOH CGA CGA C C 0 142.473 73.370 -15.581 +AOH CGD CGD C C 0 141.080 69.145 -11.116 +AOH CHA CHA C CR5 0 139.744 71.303 -10.863 +AOH CHB CHB C C1 0 141.682 75.673 -10.317 +AOH CHC CHC C C1 0 138.016 76.926 -7.384 +AOH CHD CHD C C1 0 136.179 72.448 -7.645 +AOH CMA CMA C CH3 0 143.793 73.234 -10.958 +AOH CMB CMB C CH3 0 142.176 78.716 -9.513 +AOH CMC CMC C CH3 0 135.328 77.033 -5.742 +AOH CMD CMD C CH3 0 135.882 69.327 -8.506 +AOH NA NA N NRD5 -1 140.480 73.545 -10.385 +AOH NC NC N NRD5 -1 137.332 74.606 -7.687 +AOH O1 O1 O OH1 0 133.328 73.429 -6.859 +AOH O1A O1A O O 0 141.955 73.855 -16.562 +AOH O1D O1D O O 0 141.707 68.551 -11.953 +AOH O2A O2A O O 0 143.642 73.794 -15.048 +AOH O2D O2D O O 0 141.431 69.249 -9.820 +AOH OBD OBD O O 0 138.322 67.965 -10.894 +AOH H12 H12 H H 0 145.375 74.557 -15.703 +AOH H11 H11 H H 0 144.103 75.243 -16.371 +AOH H2 H2 H H 0 145.232 75.858 -13.880 +AOH H43 H43 H H 0 142.438 76.881 -15.913 +AOH H41 H41 H H 0 142.709 78.370 -15.475 +AOH H42 H42 H H 0 141.730 77.460 -14.630 +AOH H52 H52 H H 0 144.192 77.298 -12.316 +AOH H51 H51 H H 0 143.115 78.331 -12.821 +AOH H61 H61 H H 0 144.807 79.540 -13.969 +AOH H62 H62 H H 0 145.882 78.504 -13.491 +AOH H71 H71 H H 0 144.757 79.552 -11.252 +AOH H92 H92 H H 0 147.020 80.883 -13.681 +AOH H91 H91 H H 0 148.037 81.249 -12.536 +AOH H93 H93 H H 0 146.933 82.289 -12.978 +AOH H101 H101 H H 0 147.189 81.774 -10.301 +AOH H102 H102 H H 0 146.096 80.785 -9.744 +AOH H112 H112 H H 0 144.387 82.307 -10.266 +AOH H111 H111 H H 0 145.412 83.264 -10.970 +AOH H151 H151 H H 0 143.670 86.124 -8.804 +AOH H1 H1 H H 0 143.158 84.785 -9.463 +AOH H5 H5 H H 0 144.328 85.599 -10.138 +AOH H141 H141 H H 0 144.902 85.924 -6.966 +AOH H142 H142 H H 0 146.318 85.248 -7.131 +AOH H143 H143 H H 0 145.139 84.453 -6.448 +AOH H121 H121 H H 0 146.105 82.953 -8.319 +AOH H2A H2A H H 0 142.179 71.623 -12.199 +AOH H3A H3A H H 0 142.784 74.281 -12.397 +AOH HAA2 HAA2 H H 0 140.782 73.591 -13.722 +AOH HAA1 HAA1 H H 0 140.203 72.118 -13.643 +AOH H6 H6 H H 0 138.824 79.683 -7.564 +AOH H3 H3 H H 0 140.190 80.210 -8.167 +AOH HAC HAC H H 0 133.574 74.915 -5.621 +AOH HBA2 HBA2 H H 0 141.363 71.672 -15.401 +AOH HBA1 HBA1 H H 0 142.648 71.658 -14.483 +AOH H4 H4 H H 0 140.212 80.454 -5.834 +AOH HBB1 HBB1 H H 0 141.340 79.413 -6.254 +AOH H7 H7 H H 0 139.963 78.894 -5.650 +AOH HBC1 HBC1 H H 0 134.781 72.481 -4.881 +AOH HBC3 HBC3 H H 0 133.486 73.097 -4.233 +AOH HBC2 HBC2 H H 0 134.879 73.800 -4.027 +AOH HBD HBD H H 0 139.665 69.911 -12.406 +AOH HED3 HED3 H H 0 142.632 67.674 -9.557 +AOH HED1 HED1 H H 0 142.806 68.793 -8.446 +AOH HED2 HED2 H H 0 143.414 69.014 -9.894 +AOH HHB HHB H H 0 142.466 76.097 -10.628 +AOH HHC2 HHC2 H H 0 137.799 77.707 -6.899 +AOH HHD1 HHD1 H H 0 135.499 71.950 -7.212 +AOH HMA3 HMA3 H H 0 144.277 74.023 -10.650 +AOH HMA2 HMA2 H H 0 144.362 72.732 -11.571 +AOH HMA1 HMA1 H H 0 143.577 72.674 -10.188 +AOH HMB3 HMB3 H H 0 141.836 79.601 -9.722 +AOH HMB2 HMB2 H H 0 142.616 78.362 -10.301 +AOH HMB1 HMB1 H H 0 142.821 78.783 -8.790 +AOH HMC3 HMC3 H H 0 134.375 77.074 -5.923 +AOH HMC1 HMC1 H H 0 135.731 77.863 -6.037 +AOH HMC2 HMC2 H H 0 135.470 76.931 -4.787 +AOH HMD1 HMD1 H H 0 135.775 68.672 -9.216 +AOH HMD3 HMD3 H H 0 135.027 69.753 -8.328 +AOH HMD2 HMD2 H H 0 136.195 68.883 -7.700 +AOH H8 H8 H H 0 132.514 73.364 -6.604 loop_ _chem_comp_acedrg.comp_id @@ -278,10 +277,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AOH NB MG SING n 2.09 0.04 2.09 0.04 -AOH ND MG SING n 2.09 0.04 2.09 0.04 -AOH NA MG SING n 2.09 0.04 2.09 0.04 -AOH NC MG SING n 2.09 0.04 2.09 0.04 +AOH NB MG SINGLE n 2.09 0.04 2.09 0.04 +AOH ND MG SINGLE n 2.09 0.04 2.09 0.04 +AOH NA MG SINGLE n 2.09 0.04 2.09 0.04 +AOH NC MG SINGLE n 2.09 0.04 2.09 0.04 AOH C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 AOH C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 AOH C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 @@ -415,238 +414,246 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AOH C2 C1 O2A 109.743 3.00 -AOH C2 C1 H12 109.744 1.70 -AOH C2 C1 H11 109.744 1.70 -AOH O2A C1 H12 109.337 1.50 -AOH O2A C1 H11 109.337 1.50 -AOH H12 C1 H11 108.530 1.50 -AOH C1 C2 C3 126.687 1.50 -AOH C1 C2 H2 116.859 3.00 -AOH C3 C2 H2 116.454 1.50 -AOH C2 C3 C4 123.136 3.00 -AOH C2 C3 C5 121.464 3.00 -AOH C4 C3 C5 115.400 1.50 -AOH C3 C4 H43 109.593 1.50 -AOH C3 C4 H41 109.593 1.50 -AOH C3 C4 H42 109.593 1.50 -AOH H43 C4 H41 109.310 2.16 -AOH H43 C4 H42 109.310 2.16 -AOH H41 C4 H42 109.310 2.16 -AOH C3 C5 C6 113.569 3.00 -AOH C3 C5 H52 108.787 1.50 -AOH C3 C5 H51 108.787 1.50 -AOH C6 C5 H52 108.900 1.50 -AOH C6 C5 H51 108.900 1.50 -AOH H52 C5 H51 107.670 1.50 -AOH C5 C6 C7 112.257 3.00 -AOH C5 C6 H61 109.163 1.50 -AOH C5 C6 H62 109.163 1.50 -AOH C7 C6 H61 109.189 1.50 -AOH C7 C6 H62 109.189 1.50 -AOH H61 C6 H62 107.682 2.95 -AOH C6 C7 C8 128.138 1.50 -AOH C6 C7 H71 115.645 2.32 -AOH C8 C7 H71 116.218 1.50 -AOH C7 C8 C9 123.875 1.50 -AOH C7 C8 C10 121.019 1.50 -AOH C9 C8 C10 115.106 1.50 -AOH C8 C9 H92 109.593 1.50 -AOH C8 C9 H91 109.593 1.50 -AOH C8 C9 H93 109.593 1.50 -AOH H92 C9 H91 109.310 2.16 -AOH H92 C9 H93 109.310 2.16 -AOH H91 C9 H93 109.310 2.16 -AOH C8 C10 C11 113.569 3.00 -AOH C8 C10 H101 108.787 1.50 -AOH C8 C10 H102 108.787 1.50 -AOH C11 C10 H101 108.900 1.50 -AOH C11 C10 H102 108.900 1.50 -AOH H101 C10 H102 107.670 1.50 -AOH C10 C11 C12 112.257 3.00 -AOH C10 C11 H112 109.163 1.50 -AOH C10 C11 H111 109.163 1.50 -AOH C12 C11 H112 109.189 1.50 -AOH C12 C11 H111 109.189 1.50 -AOH H112 C11 H111 107.682 2.95 -AOH C13 C15 H151 109.631 1.50 -AOH C13 C15 H1 109.631 1.50 -AOH C13 C15 H5 109.631 1.50 -AOH H151 C15 H1 109.310 2.16 -AOH H151 C15 H5 109.310 2.16 -AOH H1 C15 H5 109.310 2.16 -AOH C13 C14 H141 109.631 1.50 -AOH C13 C14 H142 109.631 1.50 -AOH C13 C14 H143 109.631 1.50 -AOH H141 C14 H142 109.310 2.16 -AOH H141 C14 H143 109.310 2.16 -AOH H142 C14 H143 109.310 2.16 -AOH C15 C13 C14 114.609 1.50 -AOH C15 C13 C12 122.691 2.79 -AOH C14 C13 C12 122.691 2.79 -AOH C11 C12 C13 128.168 1.83 -AOH C11 C12 H121 115.670 2.32 -AOH C13 C12 H121 116.162 1.50 -AOH C1B NB C4B 105.249 3.00 -AOH C1D ND C4D 106.332 3.00 -AOH C2A C1A CHA 125.976 1.50 -AOH C2A C1A NA 113.172 1.50 -AOH CHA C1A NA 120.852 1.50 -AOH NB C1B C2B 108.743 1.50 -AOH NB C1B CHB 122.751 3.00 -AOH C2B C1B CHB 128.506 3.00 -AOH C2C C1C CHC 128.506 3.00 -AOH C2C C1C NC 108.743 1.50 -AOH CHC C1C NC 122.751 3.00 -AOH ND C1D C2D 109.090 1.50 -AOH ND C1D CHD 122.578 3.00 -AOH C2D C1D CHD 128.332 3.00 -AOH C1A C2A C3A 101.706 1.50 -AOH C1A C2A CAA 112.476 3.00 -AOH C1A C2A H2A 110.823 3.00 -AOH C3A C2A CAA 112.326 3.00 -AOH C3A C2A H2A 110.493 3.00 -AOH CAA C2A H2A 108.352 2.14 -AOH C1B C2B C3B 108.632 3.00 -AOH C1B C2B CMB 126.624 1.50 -AOH C3B C2B CMB 124.744 3.00 -AOH C1C C2C C3C 108.632 3.00 -AOH C1C C2C CMC 126.744 1.50 -AOH C3C C2C CMC 124.624 3.00 -AOH C1D C2D C3D 107.688 3.00 -AOH C1D C2D CMD 126.278 3.00 -AOH C3D C2D CMD 126.034 2.54 -AOH C2A C3A C4A 101.953 1.50 -AOH C2A C3A CMA 112.414 1.50 -AOH C2A C3A H3A 110.907 3.00 -AOH C4A C3A CMA 112.951 1.50 -AOH C4A C3A H3A 110.632 3.00 -AOH CMA C3A H3A 106.927 3.00 -AOH C2B C3B C4B 108.632 3.00 -AOH C2B C3B CAB 125.891 1.50 -AOH C4B C3B CAB 125.476 3.00 -AOH C2C C3C C4C 108.632 3.00 -AOH C2C C3C CAC 125.684 3.00 -AOH C4C C3C CAC 125.684 3.00 -AOH C2D C3D C4D 108.166 3.00 -AOH C2D C3D CAD 143.238 2.44 -AOH C4D C3D CAD 108.596 3.00 -AOH C3A C4A CHB 122.183 2.05 -AOH C3A C4A NA 113.574 1.50 -AOH CHB C4A NA 124.242 1.50 -AOH NB C4B C3B 108.743 1.50 -AOH NB C4B CHC 122.751 3.00 -AOH C3B C4B CHC 128.506 3.00 -AOH C3C C4C CHD 128.506 3.00 -AOH C3C C4C NC 108.743 1.50 -AOH CHD C4C NC 122.751 3.00 -AOH ND C4D C3D 108.723 3.00 -AOH ND C4D CHA 138.344 3.00 -AOH C3D C4D CHA 112.932 3.00 -AOH C2A CAA CBA 114.776 1.50 -AOH C2A CAA HAA2 108.647 1.50 -AOH C2A CAA HAA1 108.647 1.50 -AOH CBA CAA HAA2 108.901 1.50 -AOH CBA CAA HAA1 108.901 1.50 -AOH HAA2 CAA HAA1 107.711 1.50 -AOH C3B CAB CBB 112.705 1.50 -AOH C3B CAB H6 109.068 1.50 -AOH C3B CAB H3 109.068 1.50 -AOH CBB CAB H6 108.996 1.50 -AOH CBB CAB H3 108.996 1.50 -AOH H6 CAB H3 107.849 1.50 -AOH C3C CAC CBC 112.400 1.50 -AOH C3C CAC O1 108.273 2.37 -AOH C3C CAC HAC 108.777 1.50 -AOH CBC CAC O1 111.046 2.97 -AOH CBC CAC HAC 108.106 1.50 -AOH O1 CAC HAC 108.156 1.50 -AOH C3D CAD CBD 106.575 1.50 -AOH C3D CAD OBD 130.496 1.50 -AOH CBD CAD OBD 122.928 1.50 -AOH CAA CBA CGA 112.753 3.00 -AOH CAA CBA HBA2 108.907 1.50 -AOH CAA CBA HBA1 108.907 1.50 -AOH CGA CBA HBA2 108.908 1.50 -AOH CGA CBA HBA1 108.908 1.50 -AOH HBA2 CBA HBA1 107.539 1.50 -AOH CAB CBB H4 109.532 1.50 -AOH CAB CBB HBB1 109.532 1.50 -AOH CAB CBB H7 109.532 1.50 -AOH H4 CBB HBB1 109.323 2.47 -AOH H4 CBB H7 109.323 2.47 -AOH HBB1 CBB H7 109.323 2.47 -AOH CAC CBC HBC1 109.487 1.50 -AOH CAC CBC HBC3 109.487 1.50 -AOH CAC CBC HBC2 109.487 1.50 -AOH HBC1 CBC HBC3 109.472 1.50 -AOH HBC1 CBC HBC2 109.472 1.50 -AOH HBC3 CBC HBC2 109.472 1.50 -AOH CAD CBD CGD 108.936 3.00 -AOH CAD CBD CHA 104.366 1.50 -AOH CAD CBD HBD 112.478 3.00 -AOH CGD CBD CHA 112.379 1.50 -AOH CGD CBD HBD 108.997 2.84 -AOH CHA CBD HBD 109.659 1.50 -AOH O2D CED HED3 109.385 1.50 -AOH O2D CED HED1 109.385 1.50 -AOH O2D CED HED2 109.385 1.50 -AOH HED3 CED HED1 109.526 2.98 -AOH HED3 CED HED2 109.526 2.98 -AOH HED1 CED HED2 109.526 2.98 -AOH CBA CGA O1A 125.336 1.50 -AOH CBA CGA O2A 111.652 1.50 -AOH O1A CGA O2A 123.012 1.56 -AOH CBD CGD O1D 124.250 1.50 -AOH CBD CGD O2D 112.094 1.50 -AOH O1D CGD O2D 123.655 1.75 -AOH C1A CHA C4D 128.223 3.00 -AOH C1A CHA CBD 126.054 1.50 -AOH C4D CHA CBD 105.724 1.50 -AOH C1B CHB C4A 126.280 3.00 -AOH C1B CHB HHB 116.999 3.00 -AOH C4A CHB HHB 116.721 1.50 -AOH C1C CHC C4B 124.237 3.00 -AOH C1C CHC HHC2 117.882 3.00 -AOH C4B CHC HHC2 117.882 3.00 -AOH C1D CHD C4C 124.237 3.00 -AOH C1D CHD HHD1 117.882 3.00 -AOH C4C CHD HHD1 117.882 3.00 -AOH C3A CMA HMA3 109.886 1.50 -AOH C3A CMA HMA2 109.886 1.50 -AOH C3A CMA HMA1 109.886 1.50 -AOH HMA3 CMA HMA2 109.374 2.18 -AOH HMA3 CMA HMA1 109.374 2.18 -AOH HMA2 CMA HMA1 109.374 2.18 -AOH C2B CMB HMB3 109.572 1.50 -AOH C2B CMB HMB2 109.572 1.50 -AOH C2B CMB HMB1 109.572 1.50 -AOH HMB3 CMB HMB2 109.322 1.87 -AOH HMB3 CMB HMB1 109.322 1.87 -AOH HMB2 CMB HMB1 109.322 1.87 -AOH C2C CMC HMC3 109.572 1.50 -AOH C2C CMC HMC1 109.572 1.50 -AOH C2C CMC HMC2 109.572 1.50 -AOH HMC3 CMC HMC1 109.322 1.87 -AOH HMC3 CMC HMC2 109.322 1.87 -AOH HMC1 CMC HMC2 109.322 1.87 -AOH C2D CMD HMD1 109.553 1.50 -AOH C2D CMD HMD3 109.553 1.50 -AOH C2D CMD HMD2 109.553 1.50 -AOH HMD1 CMD HMD3 109.464 1.50 -AOH HMD1 CMD HMD2 109.464 1.50 -AOH HMD3 CMD HMD2 109.464 1.50 -AOH C1A NA C4A 108.091 1.50 -AOH C1C NC C4C 105.249 3.00 -AOH CAC O1 H8 108.896 3.00 -AOH C1 O2A CGA 116.186 3.00 -AOH CED O2D CGD 116.110 1.50 -AOH NA MG ND 90.0 5.0 -AOH NA MG NB 90.0 5.0 -AOH NA MG NC 180.0 5.0 -AOH ND MG NB 180.0 5.0 -AOH ND MG NC 90.0 5.0 -AOH NB MG NC 90.0 5.0 +AOH MG NB C1B 127.3755 5.0 +AOH MG NB C4B 127.3755 5.0 +AOH MG ND C1D 126.8340 5.0 +AOH MG ND C4D 126.8340 5.0 +AOH MG NA C1A 125.9545 5.0 +AOH MG NA C4A 125.9545 5.0 +AOH MG NC C1C 127.3755 5.0 +AOH MG NC C4C 127.3755 5.0 +AOH C2 C1 O2A 109.743 3.00 +AOH C2 C1 H12 109.744 1.70 +AOH C2 C1 H11 109.744 1.70 +AOH O2A C1 H12 109.337 1.50 +AOH O2A C1 H11 109.337 1.50 +AOH H12 C1 H11 108.530 1.50 +AOH C1 C2 C3 126.687 1.50 +AOH C1 C2 H2 116.859 3.00 +AOH C3 C2 H2 116.454 1.50 +AOH C2 C3 C4 123.136 3.00 +AOH C2 C3 C5 121.464 3.00 +AOH C4 C3 C5 115.400 1.50 +AOH C3 C4 H43 109.593 1.50 +AOH C3 C4 H41 109.593 1.50 +AOH C3 C4 H42 109.593 1.50 +AOH H43 C4 H41 109.310 2.16 +AOH H43 C4 H42 109.310 2.16 +AOH H41 C4 H42 109.310 2.16 +AOH C3 C5 C6 113.569 3.00 +AOH C3 C5 H52 108.787 1.50 +AOH C3 C5 H51 108.787 1.50 +AOH C6 C5 H52 108.900 1.50 +AOH C6 C5 H51 108.900 1.50 +AOH H52 C5 H51 107.670 1.50 +AOH C5 C6 C7 112.257 3.00 +AOH C5 C6 H61 109.163 1.50 +AOH C5 C6 H62 109.163 1.50 +AOH C7 C6 H61 109.189 1.50 +AOH C7 C6 H62 109.189 1.50 +AOH H61 C6 H62 107.682 2.95 +AOH C6 C7 C8 128.138 1.50 +AOH C6 C7 H71 115.645 2.32 +AOH C8 C7 H71 116.218 1.50 +AOH C7 C8 C9 123.875 1.50 +AOH C7 C8 C10 121.019 1.50 +AOH C9 C8 C10 115.106 1.50 +AOH C8 C9 H92 109.593 1.50 +AOH C8 C9 H91 109.593 1.50 +AOH C8 C9 H93 109.593 1.50 +AOH H92 C9 H91 109.310 2.16 +AOH H92 C9 H93 109.310 2.16 +AOH H91 C9 H93 109.310 2.16 +AOH C8 C10 C11 113.569 3.00 +AOH C8 C10 H101 108.787 1.50 +AOH C8 C10 H102 108.787 1.50 +AOH C11 C10 H101 108.900 1.50 +AOH C11 C10 H102 108.900 1.50 +AOH H101 C10 H102 107.670 1.50 +AOH C10 C11 C12 112.257 3.00 +AOH C10 C11 H112 109.163 1.50 +AOH C10 C11 H111 109.163 1.50 +AOH C12 C11 H112 109.189 1.50 +AOH C12 C11 H111 109.189 1.50 +AOH H112 C11 H111 107.682 2.95 +AOH C13 C15 H151 109.631 1.50 +AOH C13 C15 H1 109.631 1.50 +AOH C13 C15 H5 109.631 1.50 +AOH H151 C15 H1 109.310 2.16 +AOH H151 C15 H5 109.310 2.16 +AOH H1 C15 H5 109.310 2.16 +AOH C13 C14 H141 109.631 1.50 +AOH C13 C14 H142 109.631 1.50 +AOH C13 C14 H143 109.631 1.50 +AOH H141 C14 H142 109.310 2.16 +AOH H141 C14 H143 109.310 2.16 +AOH H142 C14 H143 109.310 2.16 +AOH C15 C13 C14 114.609 1.50 +AOH C15 C13 C12 122.691 2.79 +AOH C14 C13 C12 122.691 2.79 +AOH C11 C12 C13 128.168 1.83 +AOH C11 C12 H121 115.670 2.32 +AOH C13 C12 H121 116.162 1.50 +AOH C1B NB C4B 105.249 3.00 +AOH C1D ND C4D 106.332 3.00 +AOH C2A C1A CHA 125.976 1.50 +AOH C2A C1A NA 113.172 1.50 +AOH CHA C1A NA 120.852 1.50 +AOH NB C1B C2B 108.743 1.50 +AOH NB C1B CHB 122.751 3.00 +AOH C2B C1B CHB 128.506 3.00 +AOH C2C C1C CHC 128.506 3.00 +AOH C2C C1C NC 108.743 1.50 +AOH CHC C1C NC 122.751 3.00 +AOH ND C1D C2D 109.090 1.50 +AOH ND C1D CHD 122.578 3.00 +AOH C2D C1D CHD 128.332 3.00 +AOH C1A C2A C3A 101.706 1.50 +AOH C1A C2A CAA 112.476 3.00 +AOH C1A C2A H2A 110.823 3.00 +AOH C3A C2A CAA 112.326 3.00 +AOH C3A C2A H2A 110.493 3.00 +AOH CAA C2A H2A 108.352 2.14 +AOH C1B C2B C3B 108.632 3.00 +AOH C1B C2B CMB 126.624 1.50 +AOH C3B C2B CMB 124.744 3.00 +AOH C1C C2C C3C 108.632 3.00 +AOH C1C C2C CMC 126.744 1.50 +AOH C3C C2C CMC 124.624 3.00 +AOH C1D C2D C3D 107.688 3.00 +AOH C1D C2D CMD 126.278 3.00 +AOH C3D C2D CMD 126.034 2.54 +AOH C2A C3A C4A 101.953 1.50 +AOH C2A C3A CMA 112.414 1.50 +AOH C2A C3A H3A 110.907 3.00 +AOH C4A C3A CMA 112.951 1.50 +AOH C4A C3A H3A 110.632 3.00 +AOH CMA C3A H3A 106.927 3.00 +AOH C2B C3B C4B 108.632 3.00 +AOH C2B C3B CAB 125.891 1.50 +AOH C4B C3B CAB 125.476 3.00 +AOH C2C C3C C4C 108.632 3.00 +AOH C2C C3C CAC 125.684 3.00 +AOH C4C C3C CAC 125.684 3.00 +AOH C2D C3D C4D 108.166 3.00 +AOH C2D C3D CAD 143.238 2.44 +AOH C4D C3D CAD 108.596 3.00 +AOH C3A C4A CHB 122.183 2.05 +AOH C3A C4A NA 113.574 1.50 +AOH CHB C4A NA 124.242 1.50 +AOH NB C4B C3B 108.743 1.50 +AOH NB C4B CHC 122.751 3.00 +AOH C3B C4B CHC 128.506 3.00 +AOH C3C C4C CHD 128.506 3.00 +AOH C3C C4C NC 108.743 1.50 +AOH CHD C4C NC 122.751 3.00 +AOH ND C4D C3D 108.723 3.00 +AOH ND C4D CHA 138.344 3.00 +AOH C3D C4D CHA 112.932 3.00 +AOH C2A CAA CBA 114.776 1.50 +AOH C2A CAA HAA2 108.647 1.50 +AOH C2A CAA HAA1 108.647 1.50 +AOH CBA CAA HAA2 108.901 1.50 +AOH CBA CAA HAA1 108.901 1.50 +AOH HAA2 CAA HAA1 107.711 1.50 +AOH C3B CAB CBB 112.705 1.50 +AOH C3B CAB H6 109.068 1.50 +AOH C3B CAB H3 109.068 1.50 +AOH CBB CAB H6 108.996 1.50 +AOH CBB CAB H3 108.996 1.50 +AOH H6 CAB H3 107.849 1.50 +AOH C3C CAC CBC 112.400 1.50 +AOH C3C CAC O1 108.273 2.37 +AOH C3C CAC HAC 108.777 1.50 +AOH CBC CAC O1 111.046 2.97 +AOH CBC CAC HAC 108.106 1.50 +AOH O1 CAC HAC 108.156 1.50 +AOH C3D CAD CBD 106.575 1.50 +AOH C3D CAD OBD 130.496 1.50 +AOH CBD CAD OBD 122.928 1.50 +AOH CAA CBA CGA 112.753 3.00 +AOH CAA CBA HBA2 108.907 1.50 +AOH CAA CBA HBA1 108.907 1.50 +AOH CGA CBA HBA2 108.908 1.50 +AOH CGA CBA HBA1 108.908 1.50 +AOH HBA2 CBA HBA1 107.539 1.50 +AOH CAB CBB H4 109.532 1.50 +AOH CAB CBB HBB1 109.532 1.50 +AOH CAB CBB H7 109.532 1.50 +AOH H4 CBB HBB1 109.323 2.47 +AOH H4 CBB H7 109.323 2.47 +AOH HBB1 CBB H7 109.323 2.47 +AOH CAC CBC HBC1 109.487 1.50 +AOH CAC CBC HBC3 109.487 1.50 +AOH CAC CBC HBC2 109.487 1.50 +AOH HBC1 CBC HBC3 109.472 1.50 +AOH HBC1 CBC HBC2 109.472 1.50 +AOH HBC3 CBC HBC2 109.472 1.50 +AOH CAD CBD CGD 108.936 3.00 +AOH CAD CBD CHA 104.366 1.50 +AOH CAD CBD HBD 112.478 3.00 +AOH CGD CBD CHA 112.379 1.50 +AOH CGD CBD HBD 108.997 2.84 +AOH CHA CBD HBD 109.659 1.50 +AOH O2D CED HED3 109.385 1.50 +AOH O2D CED HED1 109.385 1.50 +AOH O2D CED HED2 109.385 1.50 +AOH HED3 CED HED1 109.526 2.98 +AOH HED3 CED HED2 109.526 2.98 +AOH HED1 CED HED2 109.526 2.98 +AOH CBA CGA O1A 125.336 1.50 +AOH CBA CGA O2A 111.652 1.50 +AOH O1A CGA O2A 123.012 1.56 +AOH CBD CGD O1D 124.250 1.50 +AOH CBD CGD O2D 112.094 1.50 +AOH O1D CGD O2D 123.655 1.75 +AOH C1A CHA C4D 128.223 3.00 +AOH C1A CHA CBD 126.054 1.50 +AOH C4D CHA CBD 105.724 1.50 +AOH C1B CHB C4A 126.280 3.00 +AOH C1B CHB HHB 116.999 3.00 +AOH C4A CHB HHB 116.721 1.50 +AOH C1C CHC C4B 124.237 3.00 +AOH C1C CHC HHC2 117.882 3.00 +AOH C4B CHC HHC2 117.882 3.00 +AOH C1D CHD C4C 124.237 3.00 +AOH C1D CHD HHD1 117.882 3.00 +AOH C4C CHD HHD1 117.882 3.00 +AOH C3A CMA HMA3 109.886 1.50 +AOH C3A CMA HMA2 109.886 1.50 +AOH C3A CMA HMA1 109.886 1.50 +AOH HMA3 CMA HMA2 109.374 2.18 +AOH HMA3 CMA HMA1 109.374 2.18 +AOH HMA2 CMA HMA1 109.374 2.18 +AOH C2B CMB HMB3 109.572 1.50 +AOH C2B CMB HMB2 109.572 1.50 +AOH C2B CMB HMB1 109.572 1.50 +AOH HMB3 CMB HMB2 109.322 1.87 +AOH HMB3 CMB HMB1 109.322 1.87 +AOH HMB2 CMB HMB1 109.322 1.87 +AOH C2C CMC HMC3 109.572 1.50 +AOH C2C CMC HMC1 109.572 1.50 +AOH C2C CMC HMC2 109.572 1.50 +AOH HMC3 CMC HMC1 109.322 1.87 +AOH HMC3 CMC HMC2 109.322 1.87 +AOH HMC1 CMC HMC2 109.322 1.87 +AOH C2D CMD HMD1 109.553 1.50 +AOH C2D CMD HMD3 109.553 1.50 +AOH C2D CMD HMD2 109.553 1.50 +AOH HMD1 CMD HMD3 109.464 1.50 +AOH HMD1 CMD HMD2 109.464 1.50 +AOH HMD3 CMD HMD2 109.464 1.50 +AOH C1A NA C4A 108.091 1.50 +AOH C1C NC C4C 105.249 3.00 +AOH CAC O1 H8 108.896 3.00 +AOH C1 O2A CGA 116.186 3.00 +AOH CED O2D CGD 116.110 1.50 +AOH NA MG ND 87.68 4.56 +AOH NA MG NB 87.68 4.56 +AOH NA MG NC 156.75 5.59 +AOH ND MG NB 156.75 5.59 +AOH ND MG NC 87.68 4.56 +AOH NB MG NC 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -658,89 +665,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AOH sp2_sp3_26 C3 C2 C1 O2A 120.000 20.0 6 -AOH sp3_sp3_10 C2 C1 O2A CGA 180.000 20.0 3 -AOH sp2_sp3_62 C13 C12 C11 C10 120.000 20.0 6 -AOH sp2_sp3_67 C14 C13 C15 H151 0.000 20.0 6 -AOH sp2_sp3_73 C15 C13 C14 H141 0.000 20.0 6 -AOH sp2_sp2_57 C11 C12 C13 C15 180.000 5.0 2 -AOH sp2_sp2_60 H121 C12 C13 C14 180.000 5.0 2 -AOH const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 -AOH const_61 C3B C4B NB C1B 0.000 0.0 1 -AOH const_31 C2D C1D ND C4D 0.000 0.0 1 -AOH const_63 C3D C4D ND C1D 0.000 0.0 1 -AOH sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 -AOH sp2_sp2_65 C2A C1A CHA CBD 180.000 5.0 2 -AOH sp2_sp2_68 NA C1A CHA C4D 180.000 5.0 2 -AOH sp2_sp2_69 C2A C1A NA C4A 0.000 5.0 1 -AOH const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 -AOH const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 -AOH sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 -AOH sp2_sp2_74 NB C1B CHB HHB 180.000 5.0 2 -AOH const_17 NC C1C C2C C3C 0.000 0.0 1 -AOH const_20 CHC C1C C2C CMC 0.000 0.0 1 -AOH sp2_sp2_75 C2C C1C CHC C4B 180.000 5.0 2 -AOH sp2_sp2_78 NC C1C CHC HHC2 180.000 5.0 2 -AOH const_79 C2C C1C NC C4C 0.000 0.0 1 -AOH sp2_sp2_49 C1 C2 C3 C5 180.000 5.0 2 -AOH sp2_sp2_52 H2 C2 C3 C4 180.000 5.0 2 -AOH const_33 ND C1D C2D C3D 0.000 0.0 1 -AOH const_36 CHD C1D C2D CMD 0.000 0.0 1 -AOH sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -AOH sp2_sp2_84 ND C1D CHD HHD1 180.000 5.0 2 -AOH sp3_sp3_5 CAA C2A C3A CMA -60.000 10.0 3 -AOH sp3_sp3_31 C1A C2A CAA CBA 180.000 10.0 3 -AOH const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 -AOH const_12 CMB C2B C3B CAB 0.000 0.0 1 -AOH sp2_sp3_79 C1B C2B CMB HMB3 150.000 20.0 6 -AOH const_21 C1C C2C C3C C4C 0.000 0.0 1 -AOH const_24 CMC C2C C3C CAC 0.000 0.0 1 -AOH sp2_sp3_85 C1C C2C CMC HMC3 150.000 20.0 6 -AOH const_37 C1D C2D C3D C4D 0.000 0.0 1 -AOH const_40 CMD C2D C3D CAD 0.000 0.0 1 -AOH sp2_sp3_91 C1D C2D CMD HMD1 150.000 20.0 6 -AOH sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -AOH sp3_sp3_40 C2A C3A CMA HMA3 180.000 10.0 3 -AOH const_13 C2B C3B C4B NB 0.000 0.0 1 -AOH const_16 CAB C3B C4B CHC 0.000 0.0 1 -AOH sp2_sp3_98 C2B C3B CAB CBB -90.000 20.0 6 -AOH const_25 C2C C3C C4C NC 0.000 0.0 1 -AOH const_28 CAC C3C C4C CHD 0.000 0.0 1 -AOH sp2_sp3_103 C2C C3C CAC CBC 150.000 20.0 6 -AOH const_41 C2D C3D C4D ND 0.000 0.0 1 -AOH const_44 CAD C3D C4D CHA 0.000 0.0 1 -AOH sp2_sp2_85 C4D C3D CAD CBD 0.000 5.0 1 -AOH sp2_sp2_88 C2D C3D CAD OBD 0.000 5.0 1 -AOH sp2_sp2_89 C3A C4A CHB C1B 180.000 5.0 2 -AOH sp2_sp2_92 NA C4A CHB HHB 180.000 5.0 2 -AOH sp2_sp2_1 C3A C4A NA C1A 0.000 5.0 1 -AOH sp2_sp3_31 C2 C3 C4 H43 0.000 20.0 6 -AOH sp2_sp3_38 C2 C3 C5 C6 120.000 20.0 6 -AOH sp2_sp2_93 C3B C4B CHC C1C 180.000 5.0 2 -AOH sp2_sp2_96 NB C4B CHC HHC2 180.000 5.0 2 -AOH sp2_sp2_97 C3C C4C CHD C1D 180.000 5.0 2 -AOH sp2_sp2_100 NC C4C CHD HHD1 180.000 5.0 2 -AOH const_29 C3C C4C NC C1C 0.000 0.0 1 -AOH sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 -AOH sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 -AOH sp3_sp3_49 C2A CAA CBA CGA 180.000 10.0 3 -AOH sp3_sp3_58 C3B CAB CBB H4 180.000 10.0 3 -AOH sp3_sp3_70 O1 CAC CBC HBC1 60.000 10.0 3 -AOH sp3_sp3_77 CBC CAC O1 H8 60.000 10.0 3 -AOH sp2_sp3_23 OBD CAD CBD CGD -60.000 20.0 6 -AOH sp2_sp3_110 O1A CGA CBA CAA 120.000 20.0 6 -AOH sp2_sp3_115 O1D CGD CBD CAD 0.000 20.0 6 -AOH sp2_sp3_17 C1A CHA CBD CGD -60.000 20.0 6 -AOH sp3_sp3_80 HED3 CED O2D CGD -60.000 20.0 3 -AOH sp2_sp2_101 CBA CGA O2A C1 180.000 5.0 2 -AOH sp2_sp2_103 CBD CGD O2D CED 180.000 5.0 2 -AOH sp3_sp3_13 C3 C5 C6 C7 180.000 10.0 3 -AOH sp2_sp3_44 C8 C7 C6 C5 120.000 20.0 6 -AOH sp2_sp2_53 C6 C7 C8 C10 180.000 5.0 2 -AOH sp2_sp2_56 H71 C7 C8 C9 180.000 5.0 2 -AOH sp2_sp3_49 C7 C8 C9 H92 0.000 20.0 6 -AOH sp2_sp3_56 C7 C8 C10 C11 120.000 20.0 6 -AOH sp3_sp3_22 C8 C10 C11 C12 180.000 10.0 3 +AOH sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +AOH sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +AOH sp2_sp3_3 C13 C12 C11 C10 120.000 20.0 6 +AOH sp2_sp3_4 C14 C13 C15 H151 0.000 20.0 6 +AOH sp2_sp3_5 C15 C13 C14 H141 0.000 20.0 6 +AOH sp2_sp2_1 C11 C12 C13 C15 180.000 5.0 2 +AOH const_0 CHB C1B NB C4B 180.000 0.0 1 +AOH const_1 CHC C4B NB C1B 180.000 0.0 1 +AOH const_2 CHD C1D ND C4D 180.000 0.0 1 +AOH const_3 C3D C4D ND C1D 0.000 0.0 1 +AOH sp2_sp3_6 CHA C1A C2A CAA -60.000 20.0 6 +AOH sp2_sp2_2 C2A C1A CHA C4D 0.000 5.0 2 +AOH sp2_sp2_3 C2A C1A NA C4A 0.000 5.0 1 +AOH const_4 CHB C1B C2B CMB 0.000 0.0 1 +AOH sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +AOH const_5 CHC C1C C2C CMC 0.000 0.0 1 +AOH sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +AOH const_6 CHC C1C NC C4C 180.000 0.0 1 +AOH sp2_sp2_6 C1 C2 C3 C4 0.000 5.0 2 +AOH const_7 CHD C1D C2D CMD 0.000 0.0 1 +AOH sp2_sp2_7 ND C1D CHD C4C 0.000 5.0 2 +AOH sp3_sp3_1 CAA C2A C3A CMA -60.000 10.0 3 +AOH sp3_sp3_2 C1A C2A CAA CBA 180.000 10.0 3 +AOH const_8 CMB C2B C3B CAB 0.000 0.0 1 +AOH sp2_sp3_7 C1B C2B CMB HMB3 150.000 20.0 6 +AOH const_9 CMC C2C C3C CAC 0.000 0.0 1 +AOH sp2_sp3_8 C1C C2C CMC HMC3 150.000 20.0 6 +AOH const_10 CMD C2D C3D C4D 180.000 0.0 1 +AOH sp2_sp3_9 C1D C2D CMD HMD1 150.000 20.0 6 +AOH sp2_sp3_10 CHB C4A C3A CMA -60.000 20.0 6 +AOH sp3_sp3_3 C2A C3A CMA HMA3 180.000 10.0 3 +AOH const_11 CAB C3B C4B CHC 0.000 0.0 1 +AOH sp2_sp3_11 C2B C3B CAB CBB -90.000 20.0 6 +AOH const_12 CAC C3C C4C CHD 0.000 0.0 1 +AOH sp2_sp3_12 C2C C3C CAC CBC 150.000 20.0 6 +AOH const_13 C2D C3D C4D ND 0.000 0.0 1 +AOH sp2_sp2_8 C2D C3D CAD OBD 0.000 5.0 1 +AOH sp2_sp2_9 C3A C4A CHB C1B 180.000 5.0 2 +AOH sp2_sp2_10 CHB C4A NA C1A 180.000 5.0 1 +AOH sp2_sp3_13 C2 C3 C4 H43 0.000 20.0 6 +AOH sp2_sp3_14 C2 C3 C5 C6 120.000 20.0 6 +AOH sp2_sp2_11 NB C4B CHC C1C 0.000 5.0 2 +AOH sp2_sp2_12 C3C C4C CHD C1D 180.000 5.0 2 +AOH const_14 CHD C4C NC C1C 180.000 0.0 1 +AOH sp2_sp2_13 ND C4D CHA C1A 0.000 5.0 1 +AOH sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 +AOH sp3_sp3_5 C3B CAB CBB H4 180.000 10.0 3 +AOH sp3_sp3_6 O1 CAC CBC HBC1 60.000 10.0 3 +AOH sp3_sp3_7 CBC CAC O1 H8 60.000 10.0 3 +AOH sp2_sp3_15 OBD CAD CBD CGD -60.000 20.0 6 +AOH sp2_sp3_16 O1A CGA CBA CAA 120.000 20.0 6 +AOH sp2_sp3_17 O1D CGD CBD CAD 0.000 20.0 6 +AOH sp2_sp3_18 C1A CHA CBD CGD -60.000 20.0 6 +AOH sp2_sp3_19 HED3 CED O2D CGD -60.000 20.0 3 +AOH sp2_sp2_14 CBA CGA O2A C1 180.000 5.0 2 +AOH sp2_sp2_15 O1D CGD O2D CED 0.000 5.0 2 +AOH sp3_sp3_8 C3 C5 C6 C7 180.000 10.0 3 +AOH sp2_sp3_20 C8 C7 C6 C5 120.000 20.0 6 +AOH sp2_sp2_16 C6 C7 C8 C9 0.000 5.0 2 +AOH sp2_sp3_21 C7 C8 C9 H92 0.000 20.0 6 +AOH sp2_sp3_22 C7 C8 C10 C11 120.000 20.0 6 +AOH sp3_sp3_9 C8 C10 C11 C12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -760,6 +746,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +AOH plan-19 MG 0.060 +AOH plan-19 NB 0.060 +AOH plan-19 C1B 0.060 +AOH plan-19 C4B 0.060 +AOH plan-20 MG 0.060 +AOH plan-20 ND 0.060 +AOH plan-20 C1D 0.060 +AOH plan-20 C4D 0.060 +AOH plan-21 MG 0.060 +AOH plan-21 NA 0.060 +AOH plan-21 C1A 0.060 +AOH plan-21 C4A 0.060 +AOH plan-22 MG 0.060 +AOH plan-22 NC 0.060 +AOH plan-22 C1C 0.060 +AOH plan-22 C4C 0.060 AOH plan-1 C1B 0.020 AOH plan-1 C2B 0.020 AOH plan-1 C3B 0.020 @@ -884,14 +886,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AOH acedrg 290 "dictionary generator" -AOH acedrg_database 12 "data source" -AOH rdkit 2019.09.1 "Chemoinformatics tool" -AOH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AOH servalcat 0.4.62 'optimization tool' +AOH acedrg 311 'dictionary generator' +AOH 'acedrg_database' 12 'data source' +AOH rdkit 2019.09.1 'Chemoinformatics tool' +AOH servalcat 0.4.93 'optimization tool' +AOH metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AOV.cif b/a/AOV.cif index 7dc32e7e87..edc0fd8c49 100644 --- a/a/AOV.cif +++ b/a/AOV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AOV AOV "ADP ORTHOVANADATE" NON-POLYMER 46 31 . data_comp_AOV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,53 +20,53 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AOV VG VG V V 6.00 18.401 -5.110 -30.713 -AOV PB PB P P 0 18.159 -8.068 -28.830 -AOV O1B O1B O O 0 19.032 -9.154 -29.428 -AOV O2B O2B O OP -1 16.723 -8.515 -28.638 -AOV O3B O3B O OP -1 18.263 -6.764 -29.597 -AOV PA PA P P 0 19.177 -8.770 -26.157 -AOV O1A O1A O O 0 18.922 -10.166 -26.594 -AOV O2A O2A O OP -1 20.562 -8.433 -25.733 -AOV O3A O3A O O2 0 18.739 -7.785 -27.343 -AOV "O5'" O5' O O2 0 18.112 -8.394 -25.020 -AOV "C5'" C5' C CH2 0 18.231 -7.110 -24.331 -AOV "C4'" C4' C CH1 0 18.362 -7.330 -22.839 -AOV "O4'" O4' O O2 0 17.299 -8.195 -22.385 -AOV "C3'" C3' C CH1 0 19.645 -8.020 -22.358 -AOV "O3'" O3' O OH1 0 20.679 -7.052 -22.222 -AOV "C2'" C2' C CH1 0 19.212 -8.650 -21.025 -AOV "O2'" O2' O OH1 0 19.360 -7.770 -19.927 -AOV "C1'" C1' C CH1 0 17.736 -8.981 -21.278 -AOV N9 N9 N NR5 0 17.507 -10.398 -21.574 -AOV C8 C8 C CR15 0 17.535 -11.030 -22.792 -AOV N7 N7 N NRD5 0 17.291 -12.316 -22.726 -AOV C5 C5 C CR56 0 17.095 -12.550 -21.373 -AOV C6 C6 C CR6 0 16.800 -13.724 -20.655 -AOV N6 N6 N NH2 0 16.648 -14.921 -21.224 -AOV N1 N1 N NRD6 0 16.668 -13.615 -19.311 -AOV C2 C2 C CR16 0 16.823 -12.411 -18.747 -AOV N3 N3 N NRD6 0 17.099 -11.245 -19.320 -AOV C4 C4 C CR56 0 17.226 -11.378 -20.652 -AOV O1G O1G O O -2 20.029 -5.141 -30.519 -AOV O2G O2G O OC -1 17.472 -4.203 -29.712 -AOV O3G O3G O OC -1 17.688 -5.978 -31.909 -AOV O4G O4G O OC -1 18.615 -3.654 -32.067 -AOV "H5'1" H5'1 H H 0 17.424 -6.563 -24.509 -AOV "H5'2" H5'2 H H 0 19.020 -6.608 -24.663 -AOV "H4'" H4' H H 0 18.276 -6.448 -22.392 -AOV "H3'" H3' H H 0 19.929 -8.730 -22.992 -AOV HA HA H H 0 21.416 -7.426 -22.068 -AOV "H2'" H2' H H 0 19.721 -9.486 -20.866 -AOV HB HB H H 0 19.258 -8.181 -19.200 -AOV "H1'" H1' H H 0 17.193 -8.721 -20.459 -AOV H8 H8 H H 0 17.707 -10.579 -23.598 -AOV H61N H61N H H 0 16.464 -15.627 -20.730 -AOV H62N H62N H H 0 16.731 -15.006 -22.096 -AOV H2 H2 H H 0 16.721 -12.388 -17.807 -AOV H2G1 H2G1 H H 0 16.899 -3.633 -29.099 -AOV H3G1 H3G1 H H 0 17.245 -6.510 -32.650 -AOV H4G1 H4G1 H H 0 18.743 -2.930 -32.768 +AOV VG VG V V 6.00 18.622 -5.672 -30.728 +AOV PB PB P P 0 18.163 -7.823 -28.907 +AOV O1B O1B O O 0 19.598 -7.964 -29.376 +AOV O2B O2B O OP -1 17.343 -9.073 -29.162 +AOV O3B O3B O OP -1 17.492 -6.569 -29.434 +AOV PA PA P P 0 19.073 -8.433 -26.175 +AOV O1A O1A O O 0 19.255 -9.835 -26.629 +AOV O2A O2A O OP -1 20.298 -7.650 -25.865 +AOV O3A O3A O O2 0 18.233 -7.656 -27.297 +AOV "O5'" O5' O O2 0 18.058 -8.427 -24.934 +AOV "C5'" C5' C CH2 0 17.727 -7.154 -24.294 +AOV "C4'" C4' C CH1 0 17.735 -7.310 -22.789 +AOV "O4'" O4' O O2 0 16.844 -8.381 -22.411 +AOV "C3'" C3' C CH1 0 19.079 -7.678 -22.147 +AOV "O3'" O3' O OH1 0 19.830 -6.492 -21.914 +AOV "C2'" C2' C CH1 0 18.655 -8.399 -20.858 +AOV "O2'" O2' O OH1 0 18.447 -7.512 -19.775 +AOV "C1'" C1' C CH1 0 17.347 -9.084 -21.276 +AOV N9 N9 N NR5 0 17.505 -10.503 -21.615 +AOV C8 C8 C CR15 0 17.554 -11.095 -22.853 +AOV N7 N7 N NRD5 0 17.703 -12.396 -22.813 +AOV C5 C5 C CR56 0 17.757 -12.685 -21.458 +AOV C6 C6 C CR6 0 17.907 -13.899 -20.762 +AOV N6 N6 N NH2 0 18.033 -15.084 -21.360 +AOV N1 N1 N NRD6 0 17.921 -13.841 -19.408 +AOV C2 C2 C CR16 0 17.793 -12.648 -18.816 +AOV N3 N3 N NRD6 0 17.647 -11.448 -19.367 +AOV C4 C4 C CR56 0 17.635 -11.530 -20.709 +AOV O1G O1G O O -1 19.582 -4.940 -29.219 +AOV O2G O2G O O -1 17.719 -4.440 -31.238 +AOV O3G O3G O O -1 18.181 -7.100 -31.953 +AOV O4G O4G O O -1 20.266 -5.481 -31.722 +AOV "H5'1" H5'1 H H 0 16.826 -6.862 -24.587 +AOV "H5'2" H5'2 H H 0 18.378 -6.454 -24.557 +AOV "H4'" H4' H H 0 17.406 -6.462 -22.392 +AOV "H3'" H3' H H 0 19.600 -8.297 -22.724 +AOV HA HA H H 0 20.612 -6.680 -21.669 +AOV "H2'" H2' H H 0 19.328 -9.085 -20.616 +AOV HB HB H H 0 18.361 -7.938 -19.054 +AOV "H1'" H1' H H 0 16.674 -9.000 -20.519 +AOV H8 H8 H H 0 17.484 -10.613 -23.655 +AOV H61N H61N H H 0 18.125 -15.816 -20.879 +AOV H62N H62N H H 0 18.026 -15.136 -22.239 +AOV H2 H2 H H 0 17.809 -12.661 -17.870 +AOV H2G1 H2G1 H H 0 16.882 -4.648 -31.167 +AOV H3G1 H3G1 H H 0 17.320 -7.179 -32.007 +AOV H4G1 H4G1 H H 0 20.084 -5.365 -32.561 loop_ _chem_comp_acedrg.comp_id @@ -130,11 +129,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AOV O3B VG SING n 2.0 0.04 2.0 0.04 -AOV VG O1G DOUB n 1.64 0.03 1.64 0.03 -AOV VG O2G SING n 1.64 0.03 1.64 0.03 -AOV VG O3G SING n 1.64 0.03 1.64 0.03 -AOV VG O4G SING n 2.0 0.04 2.0 0.04 +AOV O3B VG SINGLE n 1.93 0.06 1.93 0.06 +AOV VG O1G SINGLE n 1.93 0.06 1.93 0.06 +AOV VG O2G SINGLE n 1.61 0.03 1.61 0.03 +AOV VG O3G SINGLE n 1.93 0.06 1.93 0.06 +AOV VG O4G SINGLE n 1.93 0.06 1.93 0.06 AOV PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 AOV PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 AOV PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 @@ -176,9 +175,9 @@ AOV C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 AOV N6 H61N SINGLE n 1.013 0.0120 0.880 0.0200 AOV N6 H62N SINGLE n 1.013 0.0120 0.880 0.0200 AOV C2 H2 SINGLE n 1.085 0.0150 0.946 0.0200 -AOV O2G H2G1 SINGLE n 0.966 0.0059 1.014 0.0200 -AOV O3G H3G1 SINGLE n 0.966 0.0059 1.014 0.0200 -AOV O4G H4G1 SINGLE n 0.966 0.0059 1.014 0.0200 +AOV O2G H2G1 SINGLE n 0.972 0.0180 0.866 0.0200 +AOV O3G H3G1 SINGLE n 0.972 0.0180 0.866 0.0200 +AOV O4G H4G1 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -187,10 +186,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AOV VG O3B PB 180.00 5.0 -AOV VG O2G H2G1 180.00 5.0 -AOV VG O3G H3G1 180.00 5.0 -AOV VG O4G H4G1 180.00 5.0 +AOV VG O3B PB 109.47 5.0 +AOV VG O2G H2G1 109.47 5.0 +AOV VG O3G H3G1 109.47 5.0 +AOV VG O4G H4G1 109.47 5.0 AOV O1B PB O2B 112.609 3.00 AOV O1B PB O3B 112.609 3.00 AOV O1B PB O3A 106.004 3.00 @@ -262,16 +261,16 @@ AOV C2 N3 C4 111.101 1.50 AOV N9 C4 C5 105.797 1.50 AOV N9 C4 N3 127.848 1.50 AOV C5 C4 N3 126.355 1.50 -AOV O3G VG O4G 90.478 6.018 -AOV O3G VG O3B 90.478 6.018 -AOV O3G VG O1G 119.941 9.227 -AOV O3G VG O2G 119.941 9.227 -AOV O4G VG O3B 165.064 6.072 -AOV O4G VG O1G 90.478 6.018 -AOV O4G VG O2G 90.478 6.018 -AOV O3B VG O1G 90.478 6.018 -AOV O3B VG O2G 90.478 6.018 -AOV O1G VG O2G 119.941 9.227 +AOV O3G VG O4G 86.69 2.95 +AOV O3G VG O3B 86.69 2.95 +AOV O3G VG O1G 152.13 5.66 +AOV O3G VG O2G 103.81 3.11 +AOV O4G VG O3B 152.13 5.66 +AOV O4G VG O1G 86.69 2.95 +AOV O4G VG O2G 103.81 3.11 +AOV O3B VG O1G 86.69 2.95 +AOV O3B VG O2G 103.81 3.11 +AOV O1G VG O2G 103.81 3.11 loop_ _chem_comp_tor.comp_id @@ -283,35 +282,30 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AOV sp3_sp3_27 PA O3A PB O1B 60.000 10.0 3 -AOV sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -AOV sp3_sp3_50 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -AOV sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -AOV sp3_sp3_55 "C4'" "C3'" "O3'" HA 180.000 10.0 3 -AOV sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -AOV sp3_sp3_58 "C3'" "C2'" "O2'" HB 180.000 10.0 3 -AOV sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -AOV sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 -AOV const_13 N7 C8 N9 C4 0.000 0.0 1 -AOV const_16 H8 C8 N9 "C1'" 0.000 0.0 1 -AOV const_25 C5 C4 N9 C8 0.000 0.0 1 -AOV const_28 N3 C4 N9 "C1'" 0.000 0.0 1 -AOV const_17 N9 C8 N7 C5 0.000 0.0 1 -AOV const_19 C4 C5 N7 C8 0.000 0.0 1 -AOV const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 -AOV const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 -AOV const_21 N9 C4 C5 N7 0.000 0.0 1 -AOV const_24 N3 C4 C5 C6 0.000 0.0 1 -AOV sp2_sp2_29 C5 C6 N6 H61N 180.000 5.0 2 -AOV sp2_sp2_32 N1 C6 N6 H62N 180.000 5.0 2 -AOV const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 -AOV const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 -AOV const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 -AOV const_11 C5 C4 N3 C2 0.000 0.0 1 -AOV sp3_sp3_30 PB O3A PA O1A 60.000 10.0 3 -AOV sp3_sp3_33 "C5'" "O5'" PA O1A 60.000 10.0 3 -AOV sp3_sp3_34 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -AOV sp3_sp3_37 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AOV sp3_sp3_1 PA O3A PB O1B 60.000 10.0 3 +AOV sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AOV sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AOV sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AOV sp3_sp3_5 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +AOV sp3_sp3_6 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AOV sp3_sp3_7 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +AOV sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AOV sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AOV const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AOV const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AOV const_2 N9 C8 N7 C5 0.000 0.0 1 +AOV const_3 C6 C5 N7 C8 180.000 0.0 1 +AOV const_4 N7 C5 C6 N6 0.000 0.0 1 +AOV const_5 N9 C4 C5 N7 0.000 0.0 1 +AOV sp2_sp2_1 C5 C6 N6 H61N 180.000 5.0 2 +AOV const_6 N6 C6 N1 C2 180.000 0.0 1 +AOV const_7 N3 C2 N1 C6 0.000 0.0 1 +AOV const_8 N1 C2 N3 C4 0.000 0.0 1 +AOV const_9 N9 C4 N3 C2 180.000 0.0 1 +AOV sp3_sp3_9 PB O3A PA O1A 60.000 10.0 3 +AOV sp3_sp3_10 "C5'" "O5'" PA O1A 60.000 10.0 3 +AOV sp3_sp3_11 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AOV sp3_sp3_12 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -321,12 +315,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AOV chir_1 PA O3A "O5'" O2A both -AOV chir_2 "C4'" "O4'" "C3'" "C5'" negative -AOV chir_3 "C3'" "O3'" "C4'" "C2'" positive -AOV chir_4 "C2'" "O2'" "C1'" "C3'" negative -AOV chir_5 "C1'" "O4'" N9 "C2'" negative -AOV chir_6 PB O3A O2B O3B both +AOV chir_1 PB O3A O2B O3B both +AOV chir_2 PA O3A "O5'" O2A both +AOV chir_3 "C4'" "O4'" "C3'" "C5'" negative +AOV chir_4 "C3'" "O3'" "C4'" "C2'" positive +AOV chir_5 "C2'" "O2'" "C1'" "C3'" negative +AOV chir_6 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -384,14 +378,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AOV acedrg 288 "dictionary generator" -AOV acedrg_database 12 "data source" -AOV rdkit 2019.09.1 "Chemoinformatics tool" -AOV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AOV servalcat 0.4.62 'optimization tool' +AOV acedrg 311 'dictionary generator' +AOV 'acedrg_database' 12 'data source' +AOV rdkit 2019.09.1 'Chemoinformatics tool' +AOV servalcat 0.4.93 'optimization tool' +AOV metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/APW.cif b/a/APW.cif index 71dc1218c9..14af780c56 100644 --- a/a/APW.cif +++ b/a/APW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level APW APW . NON-POLYMER 41 27 . data_comp_APW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -APW MG MG MG MG 2.00 28.118 29.591 19.767 -APW O2A O2A O OP -1 29.114 31.403 19.440 -APW PA PA P P 0 29.198 32.239 20.664 -APW O1A O1A O O 0 29.820 33.583 20.542 -APW O3A O3A O O2 0 30.016 31.386 21.745 -APW PB PB P P 0 30.015 29.820 22.072 -APW O1B O1B O O 0 30.532 29.713 23.478 -APW O2B O2B O OP -1 28.607 29.384 21.789 -APW N3B N3B N N32 0 31.061 29.199 21.002 -APW "O5'" O5' O O2 0 27.744 32.335 21.326 -APW "C5'" C5' C CH2 0 27.612 33.112 22.546 -APW "C4'" C4' C CH1 0 26.176 33.070 23.016 -APW "C3'" C3' C CH1 0 25.849 33.918 24.253 -APW "O3'" O3' O OH1 0 25.458 35.223 23.840 -APW "C2'" C2' C CH1 0 24.714 33.128 24.924 -APW "O2'" O2' O OH1 0 23.435 33.452 24.415 -APW "C1'" C1' C CH1 0 25.092 31.679 24.598 -APW "O4'" O4' O O2 0 25.840 31.715 23.384 -APW N9 N9 N NR5 0 25.888 31.022 25.640 -APW C4 C4 C CR56 0 25.388 30.499 26.810 -APW C5 C5 C CR56 0 26.475 29.984 27.491 -APW N7 N7 N NRD5 0 27.642 30.176 26.765 -APW C8 C8 C CR15 0 27.242 30.794 25.681 -APW N3 N3 N NRD6 0 24.110 30.485 27.224 -APW C2 C2 C CR16 0 23.998 29.896 28.410 -APW N1 N1 N NRD6 0 24.951 29.356 29.179 -APW C6 C6 C CR6 0 26.233 29.382 28.740 -APW N6 N6 N NH2 0 27.187 28.846 29.501 -APW H3B1 H3B1 H H 0 31.169 28.360 21.050 -APW H3B2 H3B2 H H 0 31.771 29.647 20.891 -APW "H5'1" H5'1 H H 0 27.881 34.051 22.375 -APW "H5'2" H5'2 H H 0 28.203 32.738 23.248 -APW "H4'" H4' H H 0 25.597 33.353 22.263 -APW "H3'" H3' H H 0 26.627 33.980 24.868 -APW H2 H2 H H 0 25.388 35.735 24.504 -APW H1 H1 H H 0 24.740 33.266 25.905 -APW "H2'" H2' H H 0 22.830 33.118 24.895 -APW "H1'" H1' H H 0 24.243 31.143 24.443 -APW H8 H8 H H 0 27.827 31.057 24.992 -APW H3 H3 H H 0 23.121 29.852 28.761 -APW HN61 HN61 H H 0 26.984 28.481 30.277 -APW HN62 HN62 H H 0 28.025 28.857 29.229 +APW MG MG MG MG 2.00 29.382 29.344 19.473 +APW O2A O2A O OP -1 28.951 31.318 19.306 +APW PA PA P P 0 28.994 32.002 20.624 +APW O1A O1A O O 0 28.697 33.458 20.655 +APW O3A O3A O O2 0 30.456 31.765 21.237 +APW PB PB P P 0 31.386 30.466 21.355 +APW O1B O1B O O 0 32.164 30.664 22.624 +APW O2B O2B O OP -1 30.439 29.304 21.270 +APW N3B N3B N N32 0 32.344 30.555 20.052 +APW "O5'" O5' O O2 0 28.061 31.207 21.654 +APW "C5'" C5' C CH2 0 27.944 31.720 23.014 +APW "C4'" C4' C CH1 0 26.563 32.302 23.216 +APW "C3'" C3' C CH1 0 26.416 33.316 24.360 +APW "O3'" O3' O OH1 0 26.628 34.632 23.860 +APW "C2'" C2' C CH1 0 24.978 33.080 24.847 +APW "O2'" O2' O OH1 0 24.013 33.801 24.105 +APW "C1'" C1' C CH1 0 24.815 31.568 24.648 +APW "O4'" O4' O O2 0 25.641 31.236 23.534 +APW N9 N9 N NR5 0 25.186 30.731 25.798 +APW C4 C4 C CR56 0 24.558 30.702 27.024 +APW C5 C5 C CR56 0 25.242 29.769 27.781 +APW N7 N7 N NRD5 0 26.280 29.213 27.050 +APW C8 C8 C CR15 0 26.203 29.811 25.886 +APW N3 N3 N NRD6 0 23.500 31.427 27.428 +APW C2 C2 C CR16 0 23.169 31.139 28.683 +APW N1 N1 N NRD6 0 23.733 30.267 29.526 +APW C6 C6 C CR6 0 24.799 29.547 29.099 +APW N6 N6 N NH2 0 25.366 28.676 29.934 +APW H3B1 H3B1 H H 0 32.903 29.924 19.973 +APW H3B2 H3B2 H H 0 32.647 31.328 19.882 +APW "H5'1" H5'1 H H 0 28.633 32.418 23.176 +APW "H5'2" H5'2 H H 0 28.089 30.984 23.662 +APW "H4'" H4' H H 0 26.281 32.729 22.367 +APW "H3'" H3' H H 0 27.058 33.131 25.096 +APW H2 H2 H H 0 26.668 35.186 24.491 +APW H1 H1 H H 0 24.907 33.301 25.810 +APW "H2'" H2' H H 0 23.261 33.766 24.482 +APW "H1'" H1' H H 0 23.849 31.374 24.399 +APW H8 H8 H H 0 26.794 29.629 25.176 +APW H3 H3 H H 0 22.429 31.616 29.027 +APW HN61 HN61 H H 0 25.051 28.575 30.751 +APW HN62 HN62 H H 0 26.058 28.200 29.670 loop_ _chem_comp_tree.comp_id @@ -173,8 +172,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -APW MG O2A SING n 2.07 0.06 2.07 0.06 -APW MG O2B SING n 2.07 0.06 2.07 0.06 +APW MG O2A SINGLE n 2.02 0.05 2.02 0.05 +APW MG O2B SINGLE n 2.07 0.09 2.07 0.09 APW O2A PA SINGLE n 1.485 0.0100 1.485 0.0100 APW PA O1A DOUBLE n 1.485 0.0100 1.485 0.0100 APW PA O3A SINGLE n 1.602 0.0126 1.602 0.0126 @@ -302,7 +301,7 @@ APW N1 C6 N6 118.852 1.50 APW C6 N6 HN61 119.818 3.00 APW C6 N6 HN62 119.818 3.00 APW HN61 N6 HN62 120.363 3.00 -APW O2A MG O2B 90.0 5.0 +APW O2A MG O2B 90.29 9.33 loop_ _chem_comp_tor.comp_id @@ -314,36 +313,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -APW sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -APW sp3_sp3_59 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -APW sp3_sp3_61 "C4'" "C3'" "O3'" H2 180.000 10.0 3 -APW sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -APW sp3_sp3_64 "C3'" "C2'" "O2'" "H2'" 180.000 10.0 3 -APW sp3_sp3_20 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -APW sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -APW sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 -APW const_15 C5 C4 N9 C8 0.000 0.0 1 -APW const_18 N3 C4 N9 "C1'" 0.000 0.0 1 -APW const_23 N7 C8 N9 C4 0.000 0.0 1 -APW const_26 H8 C8 N9 "C1'" 0.000 0.0 1 -APW const_sp2_sp2_1 N9 C4 C5 N7 0.000 0.0 1 -APW const_sp2_sp2_4 N3 C4 C5 C6 0.000 0.0 1 -APW const_27 C5 C4 N3 C2 0.000 0.0 1 -APW const_19 C4 C5 N7 C8 0.000 0.0 1 -APW const_sp2_sp2_5 C4 C5 C6 N1 0.000 0.0 1 -APW const_sp2_sp2_8 N7 C5 C6 N6 0.000 0.0 1 -APW sp3_sp3_31 PB O3A PA O2A 180.000 10.0 3 -APW sp3_sp3_35 "C5'" "O5'" PA O2A -60.000 10.0 3 -APW const_21 N9 C8 N7 C5 0.000 0.0 1 -APW const_13 N1 C2 N3 C4 0.000 0.0 1 -APW const_11 N3 C2 N1 C6 0.000 0.0 1 -APW const_sp2_sp2_9 C5 C6 N1 C2 0.000 0.0 1 -APW sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 -APW sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 -APW sp3_sp3_37 PA O3A PB O1B 180.000 10.0 3 -APW sp3_sp3_40 H3B1 N3B PB O3A 180.000 10.0 3 -APW sp3_sp3_46 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -APW sp3_sp3_49 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +APW sp3_sp3_1 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +APW sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +APW sp3_sp3_3 "C4'" "C3'" "O3'" H2 180.000 10.0 3 +APW sp3_sp3_4 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +APW sp3_sp3_5 "C3'" "C2'" "O2'" "H2'" 180.000 10.0 3 +APW sp3_sp3_6 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +APW sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +APW sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +APW const_0 C5 C4 N9 "C1'" 180.000 0.0 1 +APW const_1 N7 C8 N9 "C1'" 180.000 0.0 1 +APW const_2 N9 C4 C5 N7 0.000 0.0 1 +APW const_3 N9 C4 N3 C2 180.000 0.0 1 +APW const_4 C4 C5 N7 C8 0.000 0.0 1 +APW const_5 C4 C5 C6 N6 180.000 0.0 1 +APW sp3_sp3_8 PB O3A PA O2A 180.000 10.0 3 +APW sp3_sp3_9 "C5'" "O5'" PA O2A -60.000 10.0 3 +APW const_6 N9 C8 N7 C5 0.000 0.0 1 +APW const_7 N1 C2 N3 C4 0.000 0.0 1 +APW const_8 N3 C2 N1 C6 0.000 0.0 1 +APW const_9 N6 C6 N1 C2 180.000 0.0 1 +APW sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +APW sp3_sp3_10 PA O3A PB O1B 180.000 10.0 3 +APW sp3_sp3_11 H3B1 N3B PB O3A 180.000 10.0 3 +APW sp3_sp3_12 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +APW sp3_sp3_13 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -416,14 +410,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -APW acedrg 290 "dictionary generator" -APW acedrg_database 12 "data source" -APW rdkit 2019.09.1 "Chemoinformatics tool" -APW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -APW servalcat 0.4.62 'optimization tool' +APW acedrg 311 'dictionary generator' +APW 'acedrg_database' 12 'data source' +APW rdkit 2019.09.1 'Chemoinformatics tool' +APW servalcat 0.4.93 'optimization tool' +APW metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AUC.cif b/a/AUC.cif index 0b4d0c3fdb..7dcc9fa6ac 100644 --- a/a/AUC.cif +++ b/a/AUC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AUC AUC "GOLD (I) CYANIDE ION" NON-POLYMER 4 4 . data_comp_AUC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,11 +20,11 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AUC AU AU AU AU 2.00 33.248 14.635 -18.470 -AUC C1 C1 C C -1 33.823 15.036 -16.586 -AUC N1 N1 N NSP 0 34.181 15.286 -15.415 -AUC C2 C2 C C -1 32.675 14.317 -20.370 -AUC N2 N2 N NSP 0 32.318 14.119 -21.551 +AUC AU AU AU AU 2.00 33.220 14.719 -18.500 +AUC C1 C1 C C -1 33.853 14.976 -16.610 +AUC N1 N1 N NSP 0 34.246 15.135 -15.434 +AUC C2 C2 C C -1 32.618 14.384 -20.388 +AUC N2 N2 N NSP 0 32.244 14.175 -21.563 loop_ _chem_comp_tree.comp_id @@ -58,8 +57,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AUC AU C1 SING n 2.01 0.03 2.01 0.03 -AUC AU C2 SING n 2.01 0.03 2.01 0.03 +AUC AU C1 SINGLE n 2.01 0.03 2.01 0.03 +AUC AU C2 SINGLE n 2.01 0.03 2.01 0.03 AUC C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 AUC C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 @@ -70,23 +69,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -AUC AU C1 N1 180.00 5.0 -AUC AU C2 N2 180.00 5.0 -AUC C1 AU C2 177.602 2.149 +AUC AU C1 N1 180.00 5.0 +AUC AU C2 N2 180.00 5.0 +AUC C1 AU C2 177.6 2.15 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AUC acedrg 290 "dictionary generator" -AUC acedrg_database 12 "data source" -AUC rdkit 2019.09.1 "Chemoinformatics tool" -AUC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AUC servalcat 0.4.62 'optimization tool' +AUC acedrg 311 'dictionary generator' +AUC 'acedrg_database' 12 'data source' +AUC rdkit 2019.09.1 'Chemoinformatics tool' +AUC servalcat 0.4.93 'optimization tool' +AUC metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AUF.cif b/a/AUF.cif index c096aee6d7..c27c433902 100644 --- a/a/AUF.cif +++ b/a/AUF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AUF AUF triethylphosphanuidylgold(1+) NON-POLYMER 22 7 . data_comp_AUF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AUF AU1 AU1 AU AU 2.00 -21.123 -29.819 67.495 -AUF P1 P1 P P1 -2 -22.238 -31.559 66.579 -AUF C5 C5 C CH2 0 -21.355 -31.426 64.991 -AUF C6 C6 C CH3 0 -21.384 -32.663 64.124 -AUF C3 C3 C CH2 0 -23.994 -31.909 66.295 -AUF C4 C4 C CH3 0 -24.762 -30.751 65.721 -AUF C1 C1 C CH2 0 -21.570 -32.935 67.551 -AUF C2 C2 C CH3 0 -21.912 -32.870 69.013 -AUF H1 H1 H H 0 -21.755 -30.698 64.501 -AUF H2 H2 H H 0 -20.437 -31.212 65.191 -AUF H3 H3 H H 0 -20.906 -32.486 63.292 -AUF H4 H4 H H 0 -22.308 -32.902 63.921 -AUF H5 H5 H H 0 -20.953 -33.404 64.590 -AUF H6 H6 H H 0 -24.057 -32.657 65.691 -AUF H7 H7 H H 0 -24.383 -32.147 67.144 -AUF H8 H8 H H 0 -25.694 -31.009 65.587 -AUF H9 H9 H H 0 -24.373 -30.492 64.864 -AUF H10 H10 H H 0 -24.721 -29.994 66.336 -AUF H11 H11 H H 0 -20.611 -32.922 67.454 -AUF H12 H12 H H 0 -21.924 -33.752 67.182 -AUF H13 H13 H H 0 -21.521 -33.636 69.476 -AUF H14 H14 H H 0 -22.882 -32.887 69.124 -AUF H15 H15 H H 0 -21.558 -32.046 69.397 +AUF AU1 AU1 AU AU 2.00 -21.108 -29.649 67.444 +AUF P1 P1 P P1 -2 -22.028 -31.644 66.407 +AUF C5 C5 C CH2 0 -21.420 -31.779 64.695 +AUF C6 C6 C CH3 0 -21.861 -33.012 63.943 +AUF C3 C3 C CH2 0 -23.839 -31.560 66.426 +AUF C4 C4 C CH3 0 -24.389 -30.206 66.078 +AUF C1 C1 C CH2 0 -21.548 -33.105 67.366 +AUF C2 C2 C CH3 0 -21.610 -32.904 68.854 +AUF H1 H1 H H 0 -21.731 -31.001 64.218 +AUF H2 H2 H H 0 -20.457 -31.769 64.731 +AUF H3 H3 H H 0 -21.514 -32.978 63.031 +AUF H4 H4 H H 0 -22.836 -33.050 63.914 +AUF H5 H5 H H 0 -21.520 -33.811 64.387 +AUF H6 H6 H H 0 -24.180 -32.208 65.800 +AUF H7 H7 H H 0 -24.128 -31.792 67.316 +AUF H8 H8 H H 0 -25.365 -30.233 66.098 +AUF H9 H9 H H 0 -24.092 -29.951 65.184 +AUF H10 H10 H H 0 -24.071 -29.547 66.724 +AUF H11 H11 H H 0 -20.644 -33.333 67.118 +AUF H12 H12 H H 0 -22.142 -33.823 67.121 +AUF H13 H13 H H 0 -21.339 -33.724 69.307 +AUF H14 H14 H H 0 -22.523 -32.677 69.115 +AUF H15 H15 H H 0 -21.011 -32.178 69.112 loop_ _chem_comp_tree.comp_id @@ -112,7 +111,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AUF P1 AU1 SING n 2.26 0.05 2.26 0.05 +AUF P1 AU1 SINGLE n 2.43 0.2 2.43 0.2 AUF C5 C6 SINGLE n 1.503 0.0200 1.503 0.0200 AUF P1 C5 SINGLE n 1.809 0.0200 1.809 0.0200 AUF C3 C4 SINGLE n 1.503 0.0200 1.503 0.0200 @@ -142,6 +141,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +AUF AU1 P1 C5 109.47 5.0 +AUF AU1 P1 C3 109.47 5.0 +AUF AU1 P1 C1 109.47 5.0 AUF C5 P1 C3 105.050 3.00 AUF C5 P1 C1 105.050 3.00 AUF C3 P1 C1 105.050 3.00 @@ -192,26 +194,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AUF sp3_sp3_10 C6 C5 P1 C3 180.000 10.0 3 -AUF sp3_sp3_25 C4 C3 P1 C5 180.000 10.0 3 -AUF sp3_sp3_31 C2 C1 P1 C5 180.000 10.0 3 -AUF sp3_sp3_1 P1 C5 C6 H3 180.000 10.0 3 -AUF sp3_sp3_16 P1 C3 C4 H8 180.000 10.0 3 -AUF sp3_sp3_37 P1 C1 C2 H13 180.000 10.0 3 +AUF sp3_sp3_1 C6 C5 P1 C3 180.000 10.0 3 +AUF sp3_sp3_2 C4 C3 P1 C5 180.000 10.0 3 +AUF sp3_sp3_3 C2 C1 P1 C5 180.000 10.0 3 +AUF sp3_sp3_4 P1 C5 C6 H3 180.000 10.0 3 +AUF sp3_sp3_5 P1 C3 C4 H8 180.000 10.0 3 +AUF sp3_sp3_6 P1 C1 C2 H13 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AUF acedrg 289 "dictionary generator" -AUF acedrg_database 12 "data source" -AUF rdkit 2019.09.1 "Chemoinformatics tool" -AUF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AUF servalcat 0.4.62 'optimization tool' +AUF acedrg 311 'dictionary generator' +AUF 'acedrg_database' 12 'data source' +AUF rdkit 2019.09.1 'Chemoinformatics tool' +AUF servalcat 0.4.93 'optimization tool' +AUF metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AUZ.cif b/a/AUZ.cif new file mode 100644 index 0000000000..2c04602977 --- /dev/null +++ b/a/AUZ.cif @@ -0,0 +1,476 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +AUZ AUZ "bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)" NON-POLYMER 54 30 . + +data_comp_AUZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +AUZ AU1 AU1 AU AU 4.00 -4.579 1.093 2.026 +AUZ AU2 AU2 AU AU 4.00 -2.764 -0.300 4.427 +AUZ C11 C11 C CR6 0 -4.639 4.157 1.800 +AUZ C12 C12 C CR6 0 -6.350 -0.679 0.237 +AUZ C14 C14 C CR6 0 -2.841 -3.357 4.732 +AUZ C13 C13 C CR6 0 -1.039 1.443 6.283 +AUZ N11 N11 N NRD6 1 -5.145 2.970 1.408 +AUZ C21 C21 C CR16 0 -5.242 5.363 1.464 +AUZ C31 C31 C CR16 0 -6.377 5.355 0.692 +AUZ C41 C41 C CR16 0 -6.893 4.150 0.274 +AUZ C51 C51 C CR6 0 -6.253 2.964 0.637 +AUZ C61 C61 C CH3 0 -3.394 4.137 2.636 +AUZ N12 N12 N NRD6 1 -5.970 0.565 0.598 +AUZ C22 C22 C CR16 0 -7.510 -0.915 -0.490 +AUZ C32 C32 C CR16 0 -8.293 0.146 -0.872 +AUZ C42 C42 C CR16 0 -7.911 1.419 -0.520 +AUZ C52 C52 C CR6 0 -6.743 1.608 0.221 +AUZ C62 C62 C CH3 0 -5.477 -1.822 0.666 +AUZ N14 N14 N NRD6 1 -2.312 -2.179 5.123 +AUZ C24 C24 C CR16 0 -2.185 -4.563 4.939 +AUZ C34 C34 C CR16 0 -0.969 -4.567 5.579 +AUZ C44 C44 C CR16 0 -0.432 -3.372 6.001 +AUZ C54 C54 C CR6 0 -1.128 -2.184 5.771 +AUZ C64 C64 C CH3 0 -4.176 -3.335 4.047 +AUZ N13 N13 N NRD6 1 -1.422 0.208 5.898 +AUZ C23 C23 C CR16 0 0.150 1.667 6.966 +AUZ C33 C33 C CR16 0 0.959 0.602 7.277 +AUZ C43 C43 C CR16 0 0.572 -0.663 6.900 +AUZ C63 C63 C CH3 0 -1.941 2.590 5.935 +AUZ O2 O2 O O -2 -3.534 -0.536 2.590 +AUZ O1 O1 O O -2 -3.696 1.356 3.800 +AUZ C53 C53 C CR6 0 -0.627 -0.839 6.207 +AUZ H21 H21 H H 0 -4.874 6.166 1.758 +AUZ H31 H31 H H 0 -6.801 6.167 0.452 +AUZ H41 H41 H H 0 -7.669 4.138 -0.254 +AUZ H613 H613 H H 0 -3.631 4.028 3.569 +AUZ H611 H611 H H 0 -2.909 4.971 2.528 +AUZ H612 H612 H H 0 -2.824 3.407 2.354 +AUZ H22 H22 H H 0 -7.749 -1.785 -0.719 +AUZ H32 H32 H H 0 -9.085 0.004 -1.370 +AUZ H42 H42 H H 0 -8.444 2.148 -0.775 +AUZ H623 H623 H H 0 -4.556 -1.629 0.440 +AUZ H622 H622 H H 0 -5.746 -2.636 0.212 +AUZ H621 H621 H H 0 -5.563 -1.953 1.622 +AUZ H24 H24 H H 0 -2.568 -5.359 4.645 +AUZ H34 H34 H H 0 -0.507 -5.378 5.728 +AUZ H44 H44 H H 0 0.399 -3.368 6.439 +AUZ H643 H643 H H 0 -4.101 -3.750 3.175 +AUZ H641 H641 H H 0 -4.492 -2.429 3.960 +AUZ H642 H642 H H 0 -4.818 -3.832 4.577 +AUZ H23 H23 H H 0 0.391 2.532 7.212 +AUZ H33 H33 H H 0 1.771 0.735 7.743 +AUZ H43 H43 H H 0 1.121 -1.396 7.108 +AUZ H633 H633 H H 0 -1.731 3.359 6.488 +AUZ H631 H631 H H 0 -2.862 2.338 6.096 +AUZ H632 H632 H H 0 -1.820 2.827 5.003 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +AUZ C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +AUZ C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +AUZ C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +AUZ C13 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CH3){1|H<1>,2|C<3>} +AUZ N11 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +AUZ C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AUZ C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +AUZ C41 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +AUZ C51 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +AUZ C61 C(C[6a]C[6a]N[6a])(H)3 +AUZ N12 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +AUZ C22 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AUZ C32 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +AUZ C42 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +AUZ C52 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +AUZ C62 C(C[6a]C[6a]N[6a])(H)3 +AUZ N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +AUZ C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AUZ C34 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +AUZ C44 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +AUZ C54 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +AUZ C64 C(C[6a]C[6a]N[6a])(H)3 +AUZ N13 N[6a](C[6a]C[6a]2)(C[6a]C[6a]C){1|N<2>,2|C<3>,2|H<1>} +AUZ C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +AUZ C33 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +AUZ C43 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +AUZ C63 C(C[6a]C[6a]N[6a])(H)3 +AUZ O2 O +AUZ O1 O +AUZ C53 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>} +AUZ H21 H(C[6a]C[6a]2) +AUZ H31 H(C[6a]C[6a]2) +AUZ H41 H(C[6a]C[6a]2) +AUZ H613 H(CC[6a]HH) +AUZ H611 H(CC[6a]HH) +AUZ H612 H(CC[6a]HH) +AUZ H22 H(C[6a]C[6a]2) +AUZ H32 H(C[6a]C[6a]2) +AUZ H42 H(C[6a]C[6a]2) +AUZ H623 H(CC[6a]HH) +AUZ H622 H(CC[6a]HH) +AUZ H621 H(CC[6a]HH) +AUZ H24 H(C[6a]C[6a]2) +AUZ H34 H(C[6a]C[6a]2) +AUZ H44 H(C[6a]C[6a]2) +AUZ H643 H(CC[6a]HH) +AUZ H641 H(CC[6a]HH) +AUZ H642 H(CC[6a]HH) +AUZ H23 H(C[6a]C[6a]2) +AUZ H33 H(C[6a]C[6a]2) +AUZ H43 H(C[6a]C[6a]2) +AUZ H633 H(CC[6a]HH) +AUZ H631 H(CC[6a]HH) +AUZ H632 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +AUZ N12 AU1 SINGLE n 2.01 0.03 2.01 0.03 +AUZ N11 AU1 SINGLE n 2.01 0.03 2.01 0.03 +AUZ AU1 O2 SINGLE n 1.99 0.03 1.99 0.03 +AUZ AU1 O1 SINGLE n 1.99 0.03 1.99 0.03 +AUZ O2 AU2 SINGLE n 1.99 0.03 1.99 0.03 +AUZ O1 AU2 SINGLE n 1.99 0.03 1.99 0.03 +AUZ AU2 N14 SINGLE n 2.01 0.03 2.01 0.03 +AUZ AU2 N13 SINGLE n 2.01 0.03 2.01 0.03 +AUZ C32 C42 DOUBLE y 1.379 0.0100 1.379 0.0100 +AUZ C22 C32 SINGLE y 1.381 0.0125 1.381 0.0125 +AUZ C42 C52 SINGLE y 1.387 0.0108 1.387 0.0108 +AUZ C12 C22 DOUBLE y 1.390 0.0100 1.390 0.0100 +AUZ C31 C41 DOUBLE y 1.379 0.0100 1.379 0.0100 +AUZ C41 C51 SINGLE y 1.387 0.0108 1.387 0.0108 +AUZ C51 C52 SINGLE n 1.489 0.0100 1.489 0.0100 +AUZ N12 C52 DOUBLE y 1.345 0.0100 1.345 0.0100 +AUZ C12 N12 SINGLE y 1.342 0.0100 1.342 0.0100 +AUZ C12 C62 SINGLE n 1.500 0.0100 1.500 0.0100 +AUZ C21 C31 SINGLE y 1.381 0.0125 1.381 0.0125 +AUZ N11 C51 DOUBLE y 1.345 0.0100 1.345 0.0100 +AUZ C11 C21 DOUBLE y 1.390 0.0100 1.390 0.0100 +AUZ C11 N11 SINGLE y 1.342 0.0100 1.342 0.0100 +AUZ C11 C61 SINGLE n 1.500 0.0100 1.500 0.0100 +AUZ C14 C64 SINGLE n 1.500 0.0100 1.500 0.0100 +AUZ C14 N14 DOUBLE y 1.342 0.0100 1.342 0.0100 +AUZ C14 C24 SINGLE y 1.390 0.0100 1.390 0.0100 +AUZ N14 C54 SINGLE y 1.345 0.0100 1.345 0.0100 +AUZ C24 C34 DOUBLE y 1.381 0.0125 1.381 0.0125 +AUZ C13 C63 SINGLE n 1.500 0.0100 1.500 0.0100 +AUZ C13 N13 DOUBLE y 1.342 0.0100 1.342 0.0100 +AUZ N13 C53 SINGLE y 1.345 0.0100 1.345 0.0100 +AUZ C54 C53 SINGLE n 1.489 0.0100 1.489 0.0100 +AUZ C44 C54 DOUBLE y 1.387 0.0108 1.387 0.0108 +AUZ C34 C44 SINGLE y 1.379 0.0100 1.379 0.0100 +AUZ C13 C23 SINGLE y 1.390 0.0100 1.390 0.0100 +AUZ C43 C53 DOUBLE y 1.387 0.0108 1.387 0.0108 +AUZ C23 C33 DOUBLE y 1.381 0.0125 1.381 0.0125 +AUZ C33 C43 SINGLE y 1.379 0.0100 1.379 0.0100 +AUZ C21 H21 SINGLE n 1.085 0.0150 0.931 0.0200 +AUZ C31 H31 SINGLE n 1.085 0.0150 0.946 0.0200 +AUZ C41 H41 SINGLE n 1.085 0.0150 0.944 0.0200 +AUZ C61 H613 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C61 H611 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C61 H612 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C22 H22 SINGLE n 1.085 0.0150 0.931 0.0200 +AUZ C32 H32 SINGLE n 1.085 0.0150 0.946 0.0200 +AUZ C42 H42 SINGLE n 1.085 0.0150 0.944 0.0200 +AUZ C62 H623 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C62 H622 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C62 H621 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C24 H24 SINGLE n 1.085 0.0150 0.931 0.0200 +AUZ C34 H34 SINGLE n 1.085 0.0150 0.946 0.0200 +AUZ C44 H44 SINGLE n 1.085 0.0150 0.944 0.0200 +AUZ C64 H643 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C64 H641 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C64 H642 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C23 H23 SINGLE n 1.085 0.0150 0.931 0.0200 +AUZ C33 H33 SINGLE n 1.085 0.0150 0.946 0.0200 +AUZ C43 H43 SINGLE n 1.085 0.0150 0.944 0.0200 +AUZ C63 H633 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C63 H631 SINGLE n 1.092 0.0100 0.969 0.0191 +AUZ C63 H632 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +AUZ AU1 N12 C52 120.8245 5.0 +AUZ AU1 N12 C12 120.8245 5.0 +AUZ AU1 N11 C51 120.8245 5.0 +AUZ AU1 N11 C11 120.8245 5.0 +AUZ AU1 O2 AU2 109.47 5.0 +AUZ AU1 O1 AU2 109.47 5.0 +AUZ AU2 N14 C14 120.8245 5.0 +AUZ AU2 N14 C54 120.8245 5.0 +AUZ AU2 N13 C13 120.8245 5.0 +AUZ AU2 N13 C53 120.8245 5.0 +AUZ C21 C11 N11 121.662 1.50 +AUZ C21 C11 C61 121.897 1.50 +AUZ N11 C11 C61 116.445 1.50 +AUZ C22 C12 N12 121.662 1.50 +AUZ C22 C12 C62 121.897 1.50 +AUZ N12 C12 C62 116.445 1.50 +AUZ C64 C14 N14 116.441 1.50 +AUZ C64 C14 C24 121.897 1.50 +AUZ N14 C14 C24 121.666 1.50 +AUZ C63 C13 N13 116.441 1.50 +AUZ C63 C13 C23 121.897 1.50 +AUZ N13 C13 C23 121.666 1.50 +AUZ C51 N11 C11 118.351 1.50 +AUZ C31 C21 C11 119.370 1.50 +AUZ C31 C21 H21 120.577 1.50 +AUZ C11 C21 H21 120.053 1.50 +AUZ C41 C31 C21 119.398 1.50 +AUZ C41 C31 H31 120.223 1.50 +AUZ C21 C31 H31 120.379 1.50 +AUZ C31 C41 C51 119.030 1.50 +AUZ C31 C41 H41 120.588 1.50 +AUZ C51 C41 H41 120.382 1.50 +AUZ C41 C51 C52 121.627 1.50 +AUZ C41 C51 N11 122.186 1.50 +AUZ C52 C51 N11 116.187 1.50 +AUZ C11 C61 H613 109.559 1.50 +AUZ C11 C61 H611 109.559 1.50 +AUZ C11 C61 H612 109.559 1.50 +AUZ H613 C61 H611 109.327 3.00 +AUZ H613 C61 H612 109.327 3.00 +AUZ H611 C61 H612 109.327 3.00 +AUZ C52 N12 C12 118.351 1.50 +AUZ C32 C22 C12 119.370 1.50 +AUZ C32 C22 H22 120.577 1.50 +AUZ C12 C22 H22 120.053 1.50 +AUZ C42 C32 C22 119.398 1.50 +AUZ C42 C32 H32 120.223 1.50 +AUZ C22 C32 H32 120.379 1.50 +AUZ C32 C42 C52 119.030 1.50 +AUZ C32 C42 H42 120.588 1.50 +AUZ C52 C42 H42 120.382 1.50 +AUZ C42 C52 C51 121.627 1.50 +AUZ C42 C52 N12 122.186 1.50 +AUZ C51 C52 N12 116.187 1.50 +AUZ C12 C62 H623 109.559 1.50 +AUZ C12 C62 H622 109.559 1.50 +AUZ C12 C62 H621 109.559 1.50 +AUZ H623 C62 H622 109.327 3.00 +AUZ H623 C62 H621 109.327 3.00 +AUZ H622 C62 H621 109.327 3.00 +AUZ C14 N14 C54 118.351 1.50 +AUZ C14 C24 C34 119.370 1.50 +AUZ C14 C24 H24 120.053 1.50 +AUZ C34 C24 H24 120.577 1.50 +AUZ C24 C34 C44 119.398 1.50 +AUZ C24 C34 H34 120.379 1.50 +AUZ C44 C34 H34 120.223 1.50 +AUZ C54 C44 C34 119.030 1.50 +AUZ C54 C44 H44 120.382 1.50 +AUZ C34 C44 H44 120.588 1.50 +AUZ N14 C54 C53 116.187 1.50 +AUZ N14 C54 C44 122.186 1.50 +AUZ C53 C54 C44 121.627 1.50 +AUZ C14 C64 H643 109.559 1.50 +AUZ C14 C64 H641 109.559 1.50 +AUZ C14 C64 H642 109.559 1.50 +AUZ H643 C64 H641 109.327 3.00 +AUZ H643 C64 H642 109.327 3.00 +AUZ H641 C64 H642 109.327 3.00 +AUZ C13 N13 C53 118.351 1.50 +AUZ C13 C23 C33 119.370 1.50 +AUZ C13 C23 H23 120.053 1.50 +AUZ C33 C23 H23 120.577 1.50 +AUZ C23 C33 C43 119.398 1.50 +AUZ C23 C33 H33 120.379 1.50 +AUZ C43 C33 H33 120.223 1.50 +AUZ C53 C43 C33 119.030 1.50 +AUZ C53 C43 H43 120.382 1.50 +AUZ C33 C43 H43 120.588 1.50 +AUZ C13 C63 H633 109.559 1.50 +AUZ C13 C63 H631 109.559 1.50 +AUZ C13 C63 H632 109.559 1.50 +AUZ H633 C63 H631 109.327 3.00 +AUZ H633 C63 H632 109.327 3.00 +AUZ H631 C63 H632 109.327 3.00 +AUZ N13 C53 C54 116.187 1.50 +AUZ N13 C53 C43 122.186 1.50 +AUZ C54 C53 C43 121.627 1.50 +AUZ N12 AU1 N11 90.0 5.0 +AUZ N12 AU1 O2 90.0 5.0 +AUZ N12 AU1 O1 180.0 5.0 +AUZ N11 AU1 O2 180.0 5.0 +AUZ N11 AU1 O1 90.0 5.0 +AUZ O2 AU1 O1 90.0 5.0 +AUZ O2 AU2 O1 90.0 5.0 +AUZ O2 AU2 N14 90.0 5.0 +AUZ O2 AU2 N13 180.0 5.0 +AUZ O1 AU2 N14 180.0 5.0 +AUZ O1 AU2 N13 90.0 5.0 +AUZ N14 AU2 N13 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +AUZ const_0 C61 C11 N11 C51 180.000 0.0 1 +AUZ const_1 C61 C11 C21 C31 180.000 0.0 1 +AUZ sp2_sp3_1 C21 C11 C61 H613 150.000 20.0 6 +AUZ const_2 C42 C52 N12 C12 0.000 0.0 1 +AUZ const_3 C12 C22 C32 C42 0.000 0.0 1 +AUZ const_4 C22 C32 C42 C52 0.000 0.0 1 +AUZ const_5 C32 C42 C52 C51 180.000 0.0 1 +AUZ const_6 C53 C54 N14 C14 180.000 0.0 1 +AUZ const_7 C14 C24 C34 C44 0.000 0.0 1 +AUZ const_8 C24 C34 C44 C54 0.000 0.0 1 +AUZ const_9 C34 C44 C54 N14 0.000 0.0 1 +AUZ const_10 C62 C12 N12 C52 180.000 0.0 1 +AUZ const_11 C62 C12 C22 C32 180.000 0.0 1 +AUZ sp2_sp3_2 C22 C12 C62 H623 150.000 20.0 6 +AUZ sp2_sp2_1 N13 C53 C54 N14 180.000 5.0 2 +AUZ const_12 C54 C53 N13 C13 180.000 0.0 1 +AUZ const_13 C13 C23 C33 C43 0.000 0.0 1 +AUZ const_14 C23 C33 C43 C53 0.000 0.0 1 +AUZ const_15 C33 C43 C53 N13 0.000 0.0 1 +AUZ const_16 C64 C14 N14 C54 180.000 0.0 1 +AUZ const_17 C64 C14 C24 C34 180.000 0.0 1 +AUZ sp2_sp3_3 N14 C14 C64 H643 150.000 20.0 6 +AUZ const_18 C63 C13 N13 C53 180.000 0.0 1 +AUZ const_19 C63 C13 C23 C33 180.000 0.0 1 +AUZ sp2_sp3_4 N13 C13 C63 H633 150.000 20.0 6 +AUZ const_20 C41 C51 N11 C11 0.000 0.0 1 +AUZ const_21 C11 C21 C31 C41 0.000 0.0 1 +AUZ const_22 C21 C31 C41 C51 0.000 0.0 1 +AUZ const_23 C31 C41 C51 C52 180.000 0.0 1 +AUZ sp2_sp2_2 C41 C51 C52 C42 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +AUZ plan-5 AU1 0.060 +AUZ plan-5 N12 0.060 +AUZ plan-5 C52 0.060 +AUZ plan-5 C12 0.060 +AUZ plan-6 AU1 0.060 +AUZ plan-6 N11 0.060 +AUZ plan-6 C51 0.060 +AUZ plan-6 C11 0.060 +AUZ plan-7 AU2 0.060 +AUZ plan-7 N14 0.060 +AUZ plan-7 C14 0.060 +AUZ plan-7 C54 0.060 +AUZ plan-8 AU2 0.060 +AUZ plan-8 N13 0.060 +AUZ plan-8 C13 0.060 +AUZ plan-8 C53 0.060 +AUZ plan-1 C11 0.020 +AUZ plan-1 C21 0.020 +AUZ plan-1 C31 0.020 +AUZ plan-1 C41 0.020 +AUZ plan-1 C51 0.020 +AUZ plan-1 C52 0.020 +AUZ plan-1 C61 0.020 +AUZ plan-1 H21 0.020 +AUZ plan-1 H31 0.020 +AUZ plan-1 H41 0.020 +AUZ plan-1 N11 0.020 +AUZ plan-2 C12 0.020 +AUZ plan-2 C22 0.020 +AUZ plan-2 C32 0.020 +AUZ plan-2 C42 0.020 +AUZ plan-2 C51 0.020 +AUZ plan-2 C52 0.020 +AUZ plan-2 C62 0.020 +AUZ plan-2 H22 0.020 +AUZ plan-2 H32 0.020 +AUZ plan-2 H42 0.020 +AUZ plan-2 N12 0.020 +AUZ plan-3 C14 0.020 +AUZ plan-3 C24 0.020 +AUZ plan-3 C34 0.020 +AUZ plan-3 C44 0.020 +AUZ plan-3 C53 0.020 +AUZ plan-3 C54 0.020 +AUZ plan-3 C64 0.020 +AUZ plan-3 H24 0.020 +AUZ plan-3 H34 0.020 +AUZ plan-3 H44 0.020 +AUZ plan-3 N14 0.020 +AUZ plan-4 C13 0.020 +AUZ plan-4 C23 0.020 +AUZ plan-4 C33 0.020 +AUZ plan-4 C43 0.020 +AUZ plan-4 C53 0.020 +AUZ plan-4 C54 0.020 +AUZ plan-4 C63 0.020 +AUZ plan-4 H23 0.020 +AUZ plan-4 H33 0.020 +AUZ plan-4 H43 0.020 +AUZ plan-4 N13 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +AUZ ring-1 C11 YES +AUZ ring-1 N11 YES +AUZ ring-1 C21 YES +AUZ ring-1 C31 YES +AUZ ring-1 C41 YES +AUZ ring-1 C51 YES +AUZ ring-2 C12 YES +AUZ ring-2 N12 YES +AUZ ring-2 C22 YES +AUZ ring-2 C32 YES +AUZ ring-2 C42 YES +AUZ ring-2 C52 YES +AUZ ring-3 C14 YES +AUZ ring-3 N14 YES +AUZ ring-3 C24 YES +AUZ ring-3 C34 YES +AUZ ring-3 C44 YES +AUZ ring-3 C54 YES +AUZ ring-4 C13 YES +AUZ ring-4 N13 YES +AUZ ring-4 C23 YES +AUZ ring-4 C33 YES +AUZ ring-4 C43 YES +AUZ ring-4 C53 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +AUZ acedrg 311 'dictionary generator' +AUZ 'acedrg_database' 12 'data source' +AUZ rdkit 2019.09.1 'Chemoinformatics tool' +AUZ servalcat 0.4.93 'optimization tool' +AUZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AV2.cif b/a/AV2.cif index 278817343e..7a98bb819e 100644 --- a/a/AV2.cif +++ b/a/AV2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level AV2 AV2 "ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE" NON-POLYMER 40 29 . data_comp_AV2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,47 +20,47 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AV2 V V V V 5.00 71.516 40.823 2.819 -AV2 PB PB P P 0 69.842 41.118 12.451 -AV2 O1B O1B O O 0 71.051 40.578 13.190 -AV2 O2B O2B O OP -1 68.577 40.338 12.752 -AV2 O3B O3B O OP -1 69.664 42.612 12.635 -AV2 PA PA P P 0 69.210 40.441 9.651 -AV2 O1A O1A O O 0 68.659 39.099 9.967 -AV2 O2A O2A O OP -1 68.242 41.532 9.365 -AV2 O3A O3A O O2 0 70.142 40.893 10.875 -AV2 "O5'" O5' O O2 0 70.260 40.294 8.450 -AV2 "C5'" C5' C CH2 0 70.978 41.487 8.021 -AV2 "C4'" C4' C CH1 0 71.752 41.198 6.758 -AV2 "O4'" O4' O O2 0 72.567 40.019 6.967 -AV2 "C3'" C3' C CH1 0 70.932 40.924 5.467 -AV2 "O3'" O3' O OC -1 71.290 41.805 4.429 -AV2 "C2'" C2' C CH1 0 71.210 39.467 5.150 -AV2 "O2'" O2' O OC -1 71.312 39.195 3.759 -AV2 "C1'" C1' C CH1 0 72.540 39.182 5.836 -AV2 N9 N9 N NR5 0 72.720 37.797 6.273 -AV2 C8 C8 C CR15 0 72.077 37.155 7.303 -AV2 N7 N7 N NRD5 0 72.447 35.907 7.462 -AV2 C5 C5 C CR56 0 73.399 35.712 6.471 -AV2 C6 C6 C CR6 0 74.170 34.589 6.118 -AV2 N6 N6 N NH2 0 74.099 33.415 6.745 -AV2 N1 N1 N NRD6 0 75.030 34.726 5.079 -AV2 C2 C2 C CR16 0 75.097 35.907 4.454 -AV2 N3 N3 N NRD6 0 74.423 37.026 4.699 -AV2 C4 C4 C CR56 0 73.578 36.867 5.732 -AV2 O1V O1V O O -2 73.217 40.299 2.280 -AV2 O2V O2V O O -1 70.036 40.402 1.770 -AV2 "H5'1" H5'1 H H 0 71.606 41.773 8.733 -AV2 "H5'2" H5'2 H H 0 70.338 42.226 7.856 -AV2 "H4'" H4' H H 0 72.349 41.968 6.590 -AV2 "H3'" H3' H H 0 69.971 41.080 5.574 -AV2 "H2'" H2' H H 0 70.505 38.887 5.505 -AV2 "H1'" H1' H H 0 73.278 39.430 5.231 -AV2 H8 H8 H H 0 71.429 37.575 7.843 -AV2 HN61 HN61 H H 0 74.604 32.741 6.486 -AV2 HN62 HN62 H H 0 73.545 33.311 7.422 -AV2 H2 H2 H H 0 75.712 35.952 3.736 -AV2 HV HV H H 0 69.312 40.601 2.200 +AV2 V V V V 5.00 71.222 40.637 3.220 +AV2 PB PB P P 0 69.575 41.387 12.465 +AV2 O1B O1B O O 0 70.416 40.321 13.139 +AV2 O2B O2B O OP -1 68.087 41.131 12.602 +AV2 O3B O3B O OP -1 69.966 42.791 12.884 +AV2 PA PA P P 0 69.043 40.780 9.629 +AV2 O1A O1A O O 0 68.359 39.522 10.023 +AV2 O2A O2A O OP -1 68.190 41.903 9.157 +AV2 O3A O3A O O2 0 69.906 41.285 10.882 +AV2 "O5'" O5' O O2 0 70.172 40.431 8.548 +AV2 "C5'" C5' C CH2 0 71.007 41.518 8.045 +AV2 "C4'" C4' C CH1 0 71.692 41.096 6.770 +AV2 "O4'" O4' O O2 0 72.452 39.890 7.024 +AV2 "C3'" C3' C CH1 0 70.783 40.772 5.551 +AV2 "O3'" O3' O OC -1 71.010 41.652 4.476 +AV2 "C2'" C2' C CH1 0 71.112 39.332 5.205 +AV2 "O2'" O2' O OC -1 71.214 39.119 3.804 +AV2 "C1'" C1' C CH1 0 72.456 39.079 5.874 +AV2 N9 N9 N NR5 0 72.701 37.692 6.276 +AV2 C8 C8 C CR15 0 72.057 36.971 7.252 +AV2 N7 N7 N NRD5 0 72.502 35.745 7.384 +AV2 C5 C5 C CR56 0 73.511 35.651 6.435 +AV2 C6 C6 C CR6 0 74.373 34.596 6.081 +AV2 N6 N6 N NH2 0 74.353 33.396 6.662 +AV2 N1 N1 N NRD6 0 75.269 34.830 5.091 +AV2 C2 C2 C CR16 0 75.284 36.036 4.512 +AV2 N3 N3 N NRD6 0 74.525 37.097 4.762 +AV2 C4 C4 C CR56 0 73.645 36.842 5.746 +AV2 O1V O1V O O -1 72.650 40.943 2.496 +AV2 O2V O2V O O -1 70.007 40.823 2.149 +AV2 "H5'1" H5'1 H H 0 71.691 41.754 8.723 +AV2 "H5'2" H5'2 H H 0 70.453 42.321 7.871 +AV2 "H4'" H4' H H 0 72.317 41.817 6.511 +AV2 "H3'" H3' H H 0 69.827 40.878 5.735 +AV2 "H2'" H2' H H 0 70.430 38.716 5.547 +AV2 "H1'" H1' H H 0 73.179 39.372 5.271 +AV2 H8 H8 H H 0 71.357 37.326 7.773 +AV2 HN61 HN61 H H 0 74.914 32.768 6.404 +AV2 HN62 HN62 H H 0 73.777 33.230 7.307 +AV2 H2 H2 H H 0 75.927 36.149 3.827 +AV2 HV HV H H 0 69.248 40.729 2.554 loop_ _chem_comp_tree.comp_id @@ -171,10 +170,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AV2 "O3'" V SING n 1.86 0.19 1.86 0.19 -AV2 "O2'" V SING n 1.86 0.19 1.86 0.19 -AV2 V O1V DOUB n 1.86 0.19 1.86 0.19 -AV2 V O2V SING n 1.86 0.19 1.86 0.19 +AV2 "O3'" V SINGLE n 1.63 0.04 1.63 0.04 +AV2 "O2'" V SINGLE n 1.63 0.04 1.63 0.04 +AV2 V O1V SINGLE n 1.63 0.04 1.63 0.04 +AV2 V O2V SINGLE n 1.63 0.04 1.63 0.04 AV2 PB O1B DOUBLE n 1.516 0.0200 1.516 0.0200 AV2 PB O2B SINGLE n 1.516 0.0200 1.516 0.0200 AV2 PB O3B SINGLE n 1.516 0.0200 1.516 0.0200 @@ -295,12 +294,12 @@ AV2 C2 N3 C4 111.101 1.50 AV2 N9 C4 C5 105.797 1.50 AV2 N9 C4 N3 127.848 1.50 AV2 C5 C4 N3 126.355 1.50 -AV2 O2V V "O3'" 120.001 5.0 -AV2 O2V V "O2'" 90.0 5.0 -AV2 O2V V O1V 119.999 5.0 -AV2 "O3'" V "O2'" 90.0 5.0 -AV2 "O3'" V O1V 120.001 5.0 -AV2 "O2'" V O1V 90.0 5.0 +AV2 O2V V "O3'" 109.44 2.65 +AV2 O2V V "O2'" 109.44 2.65 +AV2 O2V V O1V 109.44 2.65 +AV2 "O3'" V "O2'" 109.44 2.65 +AV2 "O3'" V O1V 109.44 2.65 +AV2 "O2'" V O1V 109.44 2.65 loop_ _chem_comp_tor.comp_id @@ -312,33 +311,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -AV2 sp3_sp3_27 PA O3A PB O1B 60.000 10.0 3 -AV2 sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -AV2 sp3_sp3_50 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -AV2 sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -AV2 sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -AV2 sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -AV2 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 -AV2 const_13 N7 C8 N9 C4 0.000 0.0 1 -AV2 const_16 H8 C8 N9 "C1'" 0.000 0.0 1 -AV2 const_25 C5 C4 N9 C8 0.000 0.0 1 -AV2 const_28 N3 C4 N9 "C1'" 0.000 0.0 1 -AV2 const_17 N9 C8 N7 C5 0.000 0.0 1 -AV2 const_19 C4 C5 N7 C8 0.000 0.0 1 -AV2 const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 -AV2 const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 -AV2 const_21 N9 C4 C5 N7 0.000 0.0 1 -AV2 const_24 N3 C4 C5 C6 0.000 0.0 1 -AV2 sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 -AV2 sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 -AV2 const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 -AV2 const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 -AV2 const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 -AV2 const_11 C5 C4 N3 C2 0.000 0.0 1 -AV2 sp3_sp3_30 PB O3A PA O1A 60.000 10.0 3 -AV2 sp3_sp3_33 "C5'" "O5'" PA O1A 60.000 10.0 3 -AV2 sp3_sp3_34 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -AV2 sp3_sp3_37 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +AV2 sp3_sp3_1 PA O3A PB O1B 60.000 10.0 3 +AV2 sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +AV2 sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +AV2 sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +AV2 sp3_sp3_5 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +AV2 sp3_sp3_6 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +AV2 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +AV2 const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +AV2 const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +AV2 const_2 N9 C8 N7 C5 0.000 0.0 1 +AV2 const_3 C6 C5 N7 C8 180.000 0.0 1 +AV2 const_4 N7 C5 C6 N6 0.000 0.0 1 +AV2 const_5 N9 C4 C5 N7 0.000 0.0 1 +AV2 sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +AV2 const_6 N6 C6 N1 C2 180.000 0.0 1 +AV2 const_7 N3 C2 N1 C6 0.000 0.0 1 +AV2 const_8 N1 C2 N3 C4 0.000 0.0 1 +AV2 const_9 N9 C4 N3 C2 180.000 0.0 1 +AV2 sp3_sp3_7 PB O3A PA O1A 60.000 10.0 3 +AV2 sp3_sp3_8 "C5'" "O5'" PA O1A 60.000 10.0 3 +AV2 sp3_sp3_9 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +AV2 sp3_sp3_10 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -348,12 +342,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AV2 chir_1 PA O3A "O5'" O2A both -AV2 chir_2 "C4'" "O4'" "C3'" "C5'" negative -AV2 chir_3 "C3'" "O3'" "C4'" "C2'" positive -AV2 chir_4 "C2'" "O2'" "C1'" "C3'" negative -AV2 chir_5 "C1'" "O4'" N9 "C2'" negative -AV2 chir_6 PB O3A O2B O3B both +AV2 chir_1 PB O3A O2B O3B both +AV2 chir_2 PA O3A "O5'" O2A both +AV2 chir_3 "C4'" "O4'" "C3'" "C5'" negative +AV2 chir_4 "C3'" "O3'" "C4'" "C2'" positive +AV2 chir_5 "C2'" "O2'" "C1'" "C3'" negative +AV2 chir_6 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -411,14 +405,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AV2 acedrg 290 "dictionary generator" -AV2 acedrg_database 12 "data source" -AV2 rdkit 2019.09.1 "Chemoinformatics tool" -AV2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -AV2 servalcat 0.4.62 'optimization tool' +AV2 acedrg 311 'dictionary generator' +AV2 'acedrg_database' 12 'data source' +AV2 rdkit 2019.09.1 'Chemoinformatics tool' +AV2 servalcat 0.4.93 'optimization tool' +AV2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/a/AVC.cif b/a/AVC.cif index 402180a1f5..6264eb86c9 100644 --- a/a/AVC.cif +++ b/a/AVC.cif @@ -20,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -AVC V V V V 5.00 34.999 80.417 23.283 -AVC OP3 OP3 O OP -1 28.520 80.804 18.530 -AVC P P P P 0 28.840 80.296 19.929 -AVC OP1 OP1 O O 0 27.756 80.651 20.936 -AVC OP2 OP2 O OP -1 29.190 78.814 19.950 -AVC "O5'" O5' O O2 0 30.166 81.090 20.421 -AVC "C5'" C5' C CH2 0 31.418 81.012 19.701 -AVC "C4'" C4' C CH1 0 32.557 81.448 20.590 -AVC "O4'" O4' O O2 0 32.234 82.732 21.177 -AVC "C3'" C3' C CH1 0 32.929 80.525 21.782 -AVC "O3'" O3' O OC -1 34.308 80.231 21.798 -AVC "C2'" C2' C CH1 0 32.455 81.285 23.001 -AVC "O2'" O2' O OC -1 33.316 81.103 24.112 -AVC "C1'" C1' C CH1 0 32.453 82.745 22.568 -AVC O1V O1V O O -2 35.766 81.820 23.647 -AVC O2V O2V O O -1 35.048 79.169 24.346 -AVC N9 N9 N NR5 0 31.423 83.563 23.213 -AVC C8 C8 C CR15 0 30.198 83.954 22.728 -AVC N7 N7 N NRD5 0 29.508 84.689 23.566 -AVC C5 C5 C CR56 0 30.329 84.787 24.681 -AVC C6 C6 C CR6 0 30.162 85.438 25.917 -AVC N6 N6 N NH2 0 29.075 86.136 26.246 -AVC N1 N1 N NRD6 0 31.174 85.339 26.814 -AVC C2 C2 C CR16 0 32.262 84.637 26.478 -AVC N3 N3 N NRD6 0 32.527 83.987 25.349 -AVC C4 C4 C CR56 0 31.510 84.099 24.477 -AVC "H5'" H5' H H 0 31.381 81.599 18.903 -AVC "H5''" H5'' H H 0 31.572 80.081 19.394 -AVC "H4'" H4' H H 0 33.357 81.556 20.019 -AVC "H3'" H3' H H 0 32.511 79.641 21.735 -AVC "H2'" H2' H H 0 31.558 81.001 23.276 -AVC "H1'" H1' H H 0 33.337 83.140 22.750 -AVC HV HV H H 0 34.254 78.837 24.439 -AVC H8 H8 H H 0 29.885 83.719 21.872 -AVC H61 H61 H H 0 29.018 86.526 27.034 -AVC H62 H62 H H 0 28.409 86.208 25.674 -AVC H2 H2 H H 0 32.939 84.598 27.137 +AVC V V V V 5.00 -0.156 -3.801 -0.014 +AVC OP3 OP3 O OP -1 -4.557 2.950 0.847 +AVC P P P P 0 -4.746 1.966 -0.298 +AVC OP1 OP1 O O 0 -5.716 0.845 0.044 +AVC OP2 OP2 O OP -1 -5.106 2.659 -1.603 +AVC "O5'" O5' O O2 0 -3.304 1.271 -0.560 +AVC "C5'" C5' C CH2 0 -2.631 0.506 0.465 +AVC "C4'" C4' C CH1 0 -1.479 -0.246 -0.146 +AVC "O4'" O4' O O2 0 -0.468 0.697 -0.572 +AVC "C3'" C3' C CH1 0 -0.704 -1.205 0.773 +AVC "O3'" O3' O OC -1 -1.312 -2.474 0.812 +AVC "C2'" C2' C CH1 0 0.690 -1.211 0.183 +AVC "O2'" O2' O OC -1 0.918 -2.332 -0.662 +AVC "C1'" C1' C CH1 0 0.807 0.096 -0.600 +AVC O1V O1V O O -1 -0.980 -4.277 -1.313 +AVC O2V O2V O O -1 1.457 -4.859 -0.076 +AVC N9 N9 N NR5 0 1.792 1.032 -0.056 +AVC C8 C8 C CR15 0 1.612 2.027 0.874 +AVC N7 N7 N NRD5 0 2.706 2.693 1.153 +AVC C5 C5 C CR56 0 3.674 2.095 0.359 +AVC C6 C6 C CR6 0 5.050 2.349 0.201 +AVC N6 N6 N NH2 0 5.707 3.304 0.860 +AVC N1 N1 N NRD6 0 5.730 1.568 -0.673 +AVC C2 C2 C CR16 0 5.065 0.611 -1.330 +AVC N3 N3 N NRD6 0 3.779 0.284 -1.262 +AVC C4 C4 C CR56 0 3.126 1.071 -0.390 +AVC "H5'" H5' H H 0 -3.268 -0.134 0.877 +AVC "H5''" 'H5'' H H 0 -2.295 1.113 1.172 +AVC "H4'" H4' H H 0 -1.815 -0.749 -0.931 +AVC "H3'" H3' H H 0 -0.688 -0.919 1.710 +AVC "H2'" H2' H H 0 1.365 -1.254 0.892 +AVC "H1'" H1' H H 0 1.039 -0.105 -1.536 +AVC HV HV H H 0 1.251 -5.694 -0.174 +AVC H8 H8 H H 0 0.778 2.214 1.270 +AVC H61 H61 H H 0 6.570 3.423 0.726 +AVC H62 H62 H H 0 5.278 3.818 1.432 +AVC H2 H2 H H 0 5.585 0.094 -1.929 loop_ _chem_comp_tree.comp_id @@ -157,10 +157,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -AVC "O3'" V SING n 1.64 0.03 1.64 0.03 -AVC "O2'" V SING n 2.0 0.04 2.0 0.04 -AVC V O1V DOUB n 1.64 0.03 1.64 0.03 -AVC V O2V SING n 1.64 0.03 1.64 0.03 +AVC "O3'" V SINGLE n 1.93 0.06 1.93 0.06 +AVC "O2'" V SINGLE n 1.93 0.06 1.93 0.06 +AVC V O1V SINGLE n 1.61 0.03 1.61 0.03 +AVC V O2V SINGLE n 1.93 0.06 1.93 0.06 AVC OP3 P SINGLE n 1.521 0.0200 1.521 0.0200 AVC P OP1 DOUBLE n 1.521 0.0200 1.521 0.0200 AVC P OP2 SINGLE n 1.521 0.0200 1.521 0.0200 @@ -270,12 +270,12 @@ AVC C2 N3 C4 111.101 1.50 AVC N9 C4 C5 105.797 1.50 AVC N9 C4 N3 127.848 1.50 AVC C5 C4 N3 126.355 1.50 -AVC O1V V O2V 119.941 9.227 -AVC O1V V "O3'" 119.941 9.227 -AVC O1V V "O2'" 90.478 6.018 -AVC O2V V "O3'" 119.941 9.227 -AVC O2V V "O2'" 90.478 6.018 -AVC "O3'" V "O2'" 90.478 6.018 +AVC O1V V O2V 103.81 3.11 +AVC O1V V "O3'" 103.81 3.11 +AVC O1V V "O2'" 103.81 3.11 +AVC O2V V "O3'" 152.13 5.66 +AVC O2V V "O2'" 86.69 2.95 +AVC "O3'" V "O2'" 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -316,11 +316,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -AVC chir_1 "C4'" "O4'" "C3'" "C5'" negative -AVC chir_2 "C3'" "O3'" "C4'" "C2'" positive -AVC chir_3 "C2'" "O2'" "C1'" "C3'" negative -AVC chir_4 "C1'" "O4'" N9 "C2'" negative -AVC chir_5 P "O5'" OP3 OP2 both +AVC chir_1 P "O5'" OP3 OP2 both +AVC chir_2 "C4'" "O4'" "C3'" "C5'" negative +AVC chir_3 "C3'" "O3'" "C4'" "C2'" positive +AVC chir_4 "C2'" "O2'" "C1'" "C3'" negative +AVC chir_5 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -378,8 +378,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -AVC acedrg 300 'dictionary generator' +AVC acedrg 311 'dictionary generator' AVC 'acedrg_database' 12 'data source' AVC rdkit 2019.09.1 'Chemoinformatics tool' -AVC servalcat 0.4.88 'optimization tool' -AVC metalCoord 0.1.47 'metal coordination analysis' +AVC servalcat 0.4.93 'optimization tool' +AVC metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B12.cif b/b/B12.cif index 29b36ca46b..a43befbb30 100644 --- a/b/B12.cif +++ b/b/B12.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level B12 B12 COBALAMIN NON-POLYMER 178 90 . data_comp_B12 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,185 +20,185 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B12 CO CO CO CO 1.00 -14.621 85.343 50.515 -B12 N21 N21 N NRD5 0 -13.591 86.455 51.574 -B12 N22 N22 N NRD5 0 -15.462 84.507 52.035 -B12 N23 N23 N NRD5 -1 -15.274 83.998 49.342 -B12 N24 N24 N NRD5 0 -13.886 86.406 49.123 -B12 C1 C1 C CT 0 -12.277 86.737 50.950 -B12 C20 C20 C CH3 0 -11.696 85.320 50.786 -B12 C2 C2 C CT 0 -11.661 87.728 52.101 -B12 C25 C25 C CH3 0 -10.116 87.680 52.073 -B12 C26 C26 C CH2 0 -12.082 89.247 51.977 -B12 C27 C27 C C 0 -11.562 90.258 52.996 -B12 O28 O28 O O 0 -12.200 90.467 54.035 -B12 N29 N29 N NH2 0 -10.448 90.940 52.729 -B12 C3 C3 C CH1 0 -12.342 87.167 53.419 -B12 C30 C30 C CH2 0 -11.653 86.128 54.359 -B12 C31 C31 C CH2 0 -10.856 86.686 55.550 -B12 C32 C32 C C 0 -9.755 85.763 56.039 -B12 O34 O34 O O 0 -8.610 85.886 55.590 -B12 N33 N33 N NH2 0 -10.058 84.842 56.946 -B12 C4 C4 C CR5 0 -13.649 86.614 52.859 -B12 C5 C5 C C 0 -14.838 86.307 53.471 -B12 C35 C35 C CH3 0 -15.600 87.411 54.197 -B12 C6 C6 C CR5 0 -15.403 85.043 53.297 -B12 C7 C7 C CT 0 -16.007 84.065 54.325 -B12 C36 C36 C CH3 0 -15.242 84.122 55.668 -B12 C37 C37 C CH2 0 -17.529 84.403 54.552 -B12 C38 C38 C C 0 -18.359 83.565 55.515 -B12 O39 O39 O O 0 -18.940 82.558 55.093 -B12 N40 N40 N NH2 0 -18.467 83.943 56.788 -B12 C8 C8 C CH1 0 -15.907 82.701 53.543 -B12 C41 C41 C CH2 0 -14.789 81.665 53.859 -B12 C42 C42 C CH2 0 -13.328 81.962 53.483 -B12 C43 C43 C C 0 -12.314 81.159 54.277 -B12 O44 O44 O O 0 -11.661 81.713 55.169 -B12 N45 N45 N NH2 0 -12.154 79.873 53.989 -B12 C9 C9 C CR5 0 -15.809 83.202 52.107 -B12 C10 C10 C C1 0 -16.013 82.420 50.979 -B12 C11 C11 C CR5 0 -15.669 82.740 49.659 -B12 C12 C12 C CT 0 -15.590 81.770 48.477 -B12 C46 C46 C CH3 0 -16.913 80.992 48.290 -B12 C47 C47 C CH3 0 -14.457 80.757 48.767 -B12 C13 C13 C CH1 0 -15.386 82.773 47.298 -B12 C48 C48 C CH2 0 -14.366 82.492 46.157 -B12 C49 C49 C CH2 0 -14.785 81.452 45.105 -B12 C50 C50 C C 0 -13.639 80.638 44.534 -B12 O51 O51 O O 0 -12.921 81.129 43.656 -B12 N52 N52 N NH2 0 -13.438 79.407 44.994 -B12 C14 C14 C CR5 0 -15.155 84.120 47.992 -B12 C15 C15 C C 0 -14.944 85.366 47.419 -B12 C53 C53 C CH3 0 -15.972 85.896 46.426 -B12 C16 C16 C CR5 0 -13.904 86.192 47.845 -B12 C17 C17 C CT 0 -12.741 86.913 47.130 -B12 C54 C54 C CH3 0 -13.328 88.077 46.279 -B12 C55 C55 C CH2 0 -11.953 85.961 46.177 -B12 C56 C56 C CH2 0 -11.379 84.642 46.735 -B12 C57 C57 C C 0 -10.813 83.669 45.719 -B12 O58 O58 O O 0 -11.349 83.529 44.606 -B12 N59 N59 N NH1 0 -9.745 82.938 46.099 -B12 C18 C18 C CH1 0 -11.864 87.408 48.354 -B12 C60 C60 C CH2 0 -11.085 88.747 48.266 -B12 C61 C61 C C 0 -9.958 88.766 47.239 -B12 O63 O63 O O 0 -8.960 88.053 47.398 -B12 N62 N62 N NH2 0 -10.075 89.575 46.186 -B12 C19 C19 C CH1 0 -12.791 87.283 49.598 -B12 C1P C1P C CH2 0 -9.125 81.858 45.340 -B12 C2P C2P C CH1 0 -9.709 80.490 45.668 -B12 C3P C3P C CH3 0 -9.260 79.372 44.752 -B12 O3 O3 O O2 0 -9.311 80.156 47.027 -B12 O4 O4 O O 0 -11.099 81.549 48.146 -B12 O5 O5 O OP -1 -9.487 80.110 49.500 -B12 P P P P 0 -10.299 80.296 48.262 -B12 O2 O2 O O2 0 -11.272 79.041 47.989 -B12 C3R C3R C CH1 0 -10.984 77.729 48.475 -B12 C2R C2R C CH1 0 -11.687 77.415 49.814 -B12 O7R O7R O OH1 0 -12.205 78.590 50.408 -B12 C1R C1R C CH1 0 -12.760 76.385 49.468 -B12 O6R O6R O O2 0 -12.405 75.832 48.200 -B12 C4R C4R C CH1 0 -11.507 76.693 47.469 -B12 C5R C5R C CH2 0 -10.468 75.830 46.785 -B12 O8R O8R O OH1 0 -9.808 74.945 47.677 -B12 N1B N1B N NR5 0 -14.141 76.869 49.421 -B12 C8B C8B C CR56 0 -14.963 77.061 50.522 -B12 C2B C2B C CR15 0 -14.887 77.195 48.334 -B12 N3B N3B N NRD5 0 -16.102 77.590 48.631 -B12 C9B C9B C CR56 0 -16.187 77.517 50.019 -B12 C4B C4B C CR16 0 -17.238 77.813 50.885 -B12 C5B C5B C CR6 0 -17.072 77.650 52.248 -B12 C5M C5M C CH3 0 -18.237 77.985 53.163 -B12 C6B C6B C CR6 0 -15.821 77.191 52.762 -B12 C6M C6M C CH3 0 -15.594 77.004 54.246 -B12 C7B C7B C CR16 0 -14.777 76.898 51.891 -B12 H201 H201 H H 0 -10.817 85.366 50.365 -B12 H202 H202 H H 0 -12.278 84.767 50.233 -B12 H203 H203 H H 0 -11.605 84.892 51.651 -B12 H251 H251 H H 0 -9.753 88.188 52.821 -B12 H252 H252 H H 0 -9.792 88.062 51.237 -B12 H253 H253 H H 0 -9.803 86.762 52.143 -B12 H261 H261 H H 0 -13.071 89.295 51.988 -B12 H262 H262 H H 0 -11.799 89.573 51.087 -B12 H291 H291 H H 0 -10.145 91.538 53.310 -B12 H292 H292 H H 0 -9.997 90.797 51.975 -B12 H3 H3 H H 0 -12.617 87.929 53.973 -B12 H301 H301 H H 0 -11.051 85.565 53.823 -B12 H302 H302 H H 0 -12.348 85.533 54.723 -B12 H311 H311 H H 0 -11.468 86.854 56.281 -B12 H312 H312 H H 0 -10.457 87.532 55.297 -B12 H331 H331 H H 0 -9.422 84.297 57.240 -B12 H332 H332 H H 0 -10.883 84.755 57.268 -B12 H351 H351 H H 0 -15.185 88.270 54.019 -B12 H352 H352 H H 0 -15.585 87.238 55.151 -B12 H353 H353 H H 0 -16.518 87.426 53.886 -B12 H361 H361 H H 0 -15.427 84.970 56.116 -B12 H362 H362 H H 0 -14.283 84.056 55.505 -B12 H363 H363 H H 0 -15.526 83.385 56.243 -B12 H371 H371 H H 0 -17.971 84.377 53.688 -B12 H372 H372 H H 0 -17.583 85.322 54.856 -B12 H401 H401 H H 0 -18.956 83.463 57.352 -B12 H402 H402 H H 0 -18.049 84.671 57.082 -B12 H8 H8 H H 0 -16.775 82.220 53.582 -B12 H411 H411 H H 0 -15.036 80.830 53.398 -B12 H412 H412 H H 0 -14.819 81.463 54.822 -B12 H421 H421 H H 0 -13.153 82.904 53.620 -B12 H422 H422 H H 0 -13.205 81.772 52.542 -B12 H451 H451 H H 0 -11.561 79.395 54.446 -B12 H452 H452 H H 0 -12.627 79.475 53.350 -B12 H10 H10 H H 0 -16.339 81.548 51.133 -B12 H461 H461 H H 0 -16.868 80.448 47.478 -B12 H462 H462 H H 0 -17.659 81.620 48.218 -B12 H463 H463 H H 0 -17.066 80.407 49.059 -B12 H471 H471 H H 0 -14.665 80.245 49.574 -B12 H472 H472 H H 0 -13.621 81.238 48.903 -B12 H473 H473 H H 0 -14.356 80.141 48.014 -B12 H13 H13 H H 0 -16.264 82.931 46.861 -B12 H481 H481 H H 0 -13.510 82.212 46.553 -B12 H482 H482 H H 0 -14.195 83.336 45.683 -B12 H491 H491 H H 0 -15.223 81.916 44.376 -B12 H492 H492 H H 0 -15.432 80.847 45.495 -B12 H521 H521 H H 0 -12.771 78.925 44.661 -B12 H522 H522 H H 0 -13.951 79.049 45.626 -B12 H531 H531 H H 0 -16.783 85.367 46.475 -B12 H532 H532 H H 0 -15.608 85.844 45.528 -B12 H533 H533 H H 0 -16.177 86.820 46.637 -B12 H541 H541 H H 0 -13.914 87.721 45.589 -B12 H542 H542 H H 0 -12.609 88.574 45.848 -B12 H543 H543 H H 0 -13.839 88.679 46.854 -B12 H551 H551 H H 0 -11.205 86.465 45.797 -B12 H552 H552 H H 0 -12.543 85.727 45.433 -B12 H561 H561 H H 0 -12.072 84.188 47.233 -B12 H562 H562 H H 0 -10.679 84.858 47.365 -B12 H59 H59 H H 0 -9.401 83.117 46.884 -B12 H18 H18 H H 0 -11.161 86.725 48.507 -B12 H601 H601 H H 0 -10.689 88.928 49.139 -B12 H602 H602 H H 0 -11.705 89.475 48.083 -B12 H621 H621 H H 0 -9.431 89.603 45.576 -B12 H622 H622 H H 0 -10.794 90.089 46.081 -B12 H91 H91 H H 0 -13.176 88.174 49.767 -B12 H1P1 H1P1 H H 0 -8.159 81.848 45.540 -B12 H1P2 H1P2 H H 0 -9.234 82.038 44.377 -B12 H2P H2P H H 0 -10.699 80.576 45.616 -B12 H3P1 H3P1 H H 0 -9.680 78.540 45.028 -B12 H3P2 H3P2 H H 0 -8.293 79.278 44.803 -B12 H3P3 H3P3 H H 0 -9.518 79.576 43.837 -B12 H3R H3R H H 0 -10.013 77.623 48.614 -B12 H2R H2R H H 0 -11.017 76.998 50.413 -B12 HOR7 HOR7 H H 0 -12.379 78.456 51.217 -B12 H1R H1R H H 0 -12.711 75.648 50.133 -B12 H4R H4R H H 0 -12.027 77.164 46.769 -B12 H5R1 H5R1 H H 0 -9.802 76.403 46.349 -B12 H5R2 H5R2 H H 0 -10.905 75.307 46.082 -B12 HOR8 HOR8 H H 0 -9.242 74.489 47.244 -B12 H2B H2B H H 0 -14.554 77.148 47.458 -B12 H4B H4B H H 0 -18.063 78.118 50.541 -B12 HM51 HM51 H H 0 -18.461 77.214 53.711 -B12 HM52 HM52 H H 0 -19.018 78.231 52.637 -B12 HM53 HM53 H H 0 -17.999 78.733 53.737 -B12 HM61 HM61 H H 0 -14.710 76.631 54.407 -B12 HM62 HM62 H H 0 -16.257 76.392 54.609 -B12 HM63 HM63 H H 0 -15.659 77.862 54.700 -B12 H7B H7B H H 0 -13.943 76.590 52.236 +B12 CO CO CO CO 1.00 -15.800 86.399 50.485 +B12 N21 N21 N NRD5 1 -14.538 86.832 51.862 +B12 N22 N22 N NRD5 1 -17.223 86.905 51.745 +B12 N23 N23 N NRD5 -1 -16.895 85.790 49.034 +B12 N24 N24 N NRD5 1 -14.267 86.134 49.313 +B12 C1 C1 C CT 0 -13.152 86.401 51.533 +B12 C20 C20 C CH3 0 -13.266 84.887 51.787 +B12 C2 C2 C CT 0 -12.319 87.354 52.578 +B12 C25 C25 C CH3 0 -10.962 86.745 52.997 +B12 C26 C26 C CH2 0 -12.040 88.829 52.070 +B12 C27 C27 C C 0 -11.506 89.886 53.033 +B12 O28 O28 O O 0 -12.302 90.673 53.560 +B12 N29 N29 N NH2 0 -10.195 90.003 53.235 +B12 C3 C3 C CH1 0 -13.358 87.482 53.759 +B12 C30 C30 C CH2 0 -13.408 86.502 54.979 +B12 C31 C31 C CH2 0 -12.844 86.997 56.323 +B12 C32 C32 C C 0 -11.585 86.296 56.800 +B12 O34 O34 O O 0 -10.483 86.670 56.383 +B12 N33 N33 N NH2 0 -11.701 85.299 57.670 +B12 C4 C4 C CR5 0 -14.683 87.511 52.989 +B12 C5 C5 C C 0 -15.901 88.099 53.401 +B12 C35 C35 C CH3 0 -15.857 89.261 54.399 +B12 C6 C6 C CR5 0 -17.159 87.587 52.950 +B12 C7 C7 C CT 0 -18.550 87.571 53.650 +B12 C36 C36 C CH3 0 -18.426 86.898 55.039 +B12 C37 C37 C CH2 0 -19.204 89.001 53.787 +B12 C38 C38 C C 0 -20.541 89.178 54.494 +B12 O39 O39 O O 0 -21.595 89.041 53.862 +B12 N40 N40 N NH2 0 -20.548 89.513 55.784 +B12 C8 C8 C CH1 0 -19.460 86.801 52.618 +B12 C41 C41 C CH2 0 -20.191 85.475 52.994 +B12 C42 C42 C CH2 0 -19.448 84.129 53.027 +B12 C43 C43 C C 0 -20.202 83.037 53.764 +B12 O44 O44 O O 0 -19.828 82.693 54.891 +B12 N45 N45 N NH2 0 -21.251 82.478 53.174 +B12 C9 C9 C CR5 0 -18.515 86.668 51.433 +B12 C10 C10 C C1 0 -18.972 86.288 50.190 +B12 C11 C11 C CR5 0 -18.267 85.856 49.079 +B12 C12 C12 C CT 0 -18.915 85.455 47.750 +B12 C46 C46 C CH3 0 -19.085 86.702 46.852 +B12 C47 C47 C CH3 0 -20.302 84.780 47.899 +B12 C13 C13 C CH1 0 -17.785 84.499 47.271 +B12 C48 C48 C CH2 0 -17.696 82.996 47.669 +B12 C49 C49 C CH2 0 -18.101 81.989 46.581 +B12 C50 C50 C C 0 -18.378 80.593 47.108 +B12 O51 O51 O O 0 -17.433 79.828 47.332 +B12 N52 N52 N NH2 0 -19.638 80.228 47.314 +B12 C14 C14 C CR5 0 -16.538 85.195 47.839 +B12 C15 C15 C C 0 -15.212 85.201 47.320 +B12 C53 C53 C CH3 0 -15.006 84.662 45.899 +B12 C16 C16 C CR5 0 -14.078 85.681 48.083 +B12 C17 C17 C CT 0 -12.564 85.806 47.738 +B12 C54 C54 C CH3 0 -12.415 86.994 46.740 +B12 C55 C55 C CH2 0 -11.912 84.536 47.099 +B12 C56 C56 C CH2 0 -12.170 83.158 47.742 +B12 C57 C57 C C 0 -12.183 82.015 46.750 +B12 O58 O58 O O 0 -13.264 81.500 46.426 +B12 N59 N59 N NH1 0 -11.001 81.595 46.264 +B12 C18 C18 C CH1 0 -11.896 86.108 49.141 +B12 C60 C60 C CH2 0 -10.563 86.907 49.181 +B12 C61 C61 C C 0 -9.309 86.136 48.788 +B12 O63 O63 O O 0 -8.794 85.345 49.586 +B12 N62 N62 N NH2 0 -8.794 86.346 47.578 +B12 C19 C19 C CH1 0 -13.063 86.666 50.008 +B12 C1P C1P C CH2 0 -10.777 80.531 45.291 +B12 C2P C2P C CH1 0 -10.248 79.247 45.918 +B12 C3P C3P C CH3 0 -9.702 78.236 44.933 +B12 O3 O3 O O2 0 -9.185 79.620 46.840 +B12 O4 O4 O O 0 -10.582 79.099 48.932 +B12 O5 O5 O OP -1 -8.283 80.187 49.076 +B12 P P P P 0 -9.202 79.240 48.382 +B12 O2 O2 O O2 0 -8.542 77.774 48.314 +B12 C3R C3R C CH1 0 -7.177 77.568 47.949 +B12 C2R C2R C CH1 0 -6.242 77.366 49.157 +B12 O7R O7R O OH1 0 -6.655 78.102 50.293 +B12 C1R C1R C CH1 0 -6.255 75.849 49.346 +B12 O6R O6R O O2 0 -6.381 75.327 48.022 +B12 C4R C4R C CH1 0 -7.060 76.260 47.152 +B12 C5R C5R C CH2 0 -6.311 76.324 45.836 +B12 O8R O8R O OH1 0 -4.930 76.605 46.000 +B12 N1B N1B N NR5 0 -7.277 75.199 50.172 +B12 C8B C8B C CR56 0 -7.201 73.853 50.502 +B12 C2B C2B C CR15 0 -8.423 75.658 50.747 +B12 N3B N3B N NRD5 0 -9.078 74.741 51.417 +B12 C9B C9B C CR56 0 -8.329 73.575 51.281 +B12 C4B C4B C CR16 0 -8.546 72.292 51.778 +B12 C5B C5B C CR6 0 -7.644 71.283 51.494 +B12 C5M C5M C CH3 0 -7.909 69.897 52.053 +B12 C6B C6B C CR6 0 -6.489 71.566 50.703 +B12 C6M C6M C CH3 0 -5.473 70.495 50.372 +B12 C7B C7B C CR16 0 -6.280 72.850 50.213 +B12 H201 H201 H H 0 -12.406 84.455 51.628 +B12 H202 H202 H H 0 -13.938 84.488 51.202 +B12 H203 H203 H H 0 -13.532 84.717 52.702 +B12 H251 H251 H H 0 -10.581 87.261 53.731 +B12 H252 H252 H H 0 -10.344 86.760 52.246 +B12 H253 H253 H H 0 -11.077 85.825 53.290 +B12 H261 H261 H H 0 -12.880 89.186 51.686 +B12 H262 H262 H H 0 -11.395 88.783 51.323 +B12 H291 H291 H H 0 -9.888 90.602 53.814 +B12 H292 H292 H H 0 -9.620 89.501 52.780 +B12 H3 H3 H H 0 -13.247 88.375 54.132 +B12 H301 H301 H H 0 -12.941 85.672 54.741 +B12 H302 H302 H H 0 -14.350 86.258 55.131 +B12 H311 H311 H H 0 -13.530 86.886 56.997 +B12 H312 H312 H H 0 -12.655 87.945 56.262 +B12 H331 H331 H H 0 -10.968 84.888 57.957 +B12 H332 H332 H H 0 -12.492 85.027 57.974 +B12 H351 H351 H H 0 -14.954 89.589 54.509 +B12 H352 H352 H H 0 -16.196 88.968 55.258 +B12 H353 H353 H H 0 -16.405 89.988 54.067 +B12 H361 H361 H H 0 -17.906 87.463 55.635 +B12 H362 H362 H H 0 -17.975 86.038 54.947 +B12 H363 H363 H H 0 -19.310 86.762 55.430 +B12 H371 H371 H H 0 -19.290 89.383 52.898 +B12 H372 H372 H H 0 -18.577 89.564 54.255 +B12 H401 H401 H H 0 -21.319 89.628 56.207 +B12 H402 H402 H H 0 -19.786 89.620 56.231 +B12 H8 H8 H H 0 -20.156 87.412 52.259 +B12 H411 H411 H H 0 -20.926 85.369 52.346 +B12 H412 H412 H H 0 -20.624 85.599 53.868 +B12 H421 H421 H H 0 -18.587 84.254 53.450 +B12 H422 H422 H H 0 -19.291 83.838 52.117 +B12 H451 H451 H H 0 -21.699 81.839 53.597 +B12 H452 H452 H H 0 -21.520 82.727 52.362 +B12 H10 H10 H H 0 -19.902 86.394 50.074 +B12 H461 H461 H H 0 -19.366 86.429 45.956 +B12 H462 H462 H H 0 -18.238 87.184 46.790 +B12 H463 H463 H H 0 -19.761 87.296 47.236 +B12 H471 H471 H H 0 -20.974 85.446 48.149 +B12 H472 H472 H H 0 -20.264 84.098 48.596 +B12 H473 H473 H H 0 -20.560 84.362 47.053 +B12 H13 H13 H H 0 -17.760 84.543 46.281 +B12 H481 H481 H H 0 -18.256 82.839 48.463 +B12 H482 H482 H H 0 -16.767 82.794 47.931 +B12 H491 H491 H H 0 -17.388 81.937 45.929 +B12 H492 H492 H H 0 -18.892 82.315 46.126 +B12 H521 H521 H H 0 -19.808 79.411 47.616 +B12 H522 H522 H H 0 -20.321 80.778 47.162 +B12 H531 H531 H H 0 -15.822 84.731 45.383 +B12 H532 H532 H H 0 -14.735 83.732 45.946 +B12 H533 H533 H H 0 -14.321 85.171 45.444 +B12 H541 H541 H H 0 -12.952 86.833 45.950 +B12 H542 H542 H H 0 -11.482 87.093 46.468 +B12 H543 H543 H H 0 -12.717 87.822 47.163 +B12 H551 H551 H H 0 -10.943 84.666 47.082 +B12 H552 H552 H H 0 -12.191 84.480 46.164 +B12 H561 H561 H H 0 -13.016 83.172 48.209 +B12 H562 H562 H H 0 -11.482 82.989 48.401 +B12 H59 H59 H H 0 -10.290 82.005 46.574 +B12 H18 H18 H H 0 -11.682 85.232 49.557 +B12 H601 H601 H H 0 -10.425 87.228 50.080 +B12 H602 H602 H H 0 -10.638 87.697 48.618 +B12 H621 H621 H H 0 -8.062 85.911 47.327 +B12 H622 H622 H H 0 -9.174 86.918 47.012 +B12 H91 H91 H H 0 -13.060 87.643 49.886 +B12 H1P1 H1P1 H H 0 -10.130 80.854 44.620 +B12 H1P2 H1P2 H H 0 -11.623 80.332 44.824 +B12 H2P H2P H H 0 -11.007 78.839 46.413 +B12 H3P1 H3P1 H H 0 -9.391 77.451 45.414 +B12 H3P2 H3P2 H H 0 -8.960 78.628 44.441 +B12 H3P3 H3P3 H H 0 -10.402 77.976 44.310 +B12 H3R H3R H H 0 -6.846 78.336 47.424 +B12 H2R H2R H H 0 -5.332 77.650 48.883 +B12 HOR7 HOR7 H H 0 -6.067 78.072 50.894 +B12 H1R H1R H H 0 -5.362 75.577 49.688 +B12 H4R H4R H H 0 -7.971 75.914 46.972 +B12 H5R1 H5R1 H H 0 -6.714 77.012 45.265 +B12 H5R2 H5R2 H H 0 -6.411 75.467 45.374 +B12 HOR8 HOR8 H H 0 -4.562 76.630 45.238 +B12 H2B H2B H H 0 -8.709 76.548 50.673 +B12 H4B H4B H H 0 -9.311 72.110 52.301 +B12 HM51 HM51 H H 0 -7.940 69.248 51.330 +B12 HM52 HM52 H H 0 -8.761 69.881 52.523 +B12 HM53 HM53 H H 0 -7.204 69.654 52.677 +B12 HM61 HM61 H H 0 -4.789 70.852 49.779 +B12 HM62 HM62 H H 0 -5.910 69.751 49.924 +B12 HM63 HM63 H H 0 -5.047 70.180 51.187 +B12 H7B H7B H H 0 -5.508 73.033 49.682 loop_ _chem_comp_acedrg.comp_id @@ -394,10 +393,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B12 N21 CO SING n 1.87 0.05 1.87 0.05 -B12 N22 CO SING n 1.87 0.05 1.87 0.05 -B12 N23 CO SING n 1.87 0.05 1.87 0.05 -B12 N24 CO SING n 1.87 0.05 1.87 0.05 +B12 N21 CO SINGLE n 1.87 0.05 1.87 0.05 +B12 N22 CO SINGLE n 1.87 0.05 1.87 0.05 +B12 N23 CO SINGLE n 1.87 0.05 1.87 0.05 +B12 N24 CO SINGLE n 1.87 0.05 1.87 0.05 B12 N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 B12 N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 B12 N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 @@ -591,355 +590,363 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B12 C1 N21 C4 108.128 3.00 -B12 C6 N22 C9 108.742 1.50 -B12 C11 N23 C14 108.742 1.50 -B12 C16 N24 C19 108.128 3.00 -B12 N21 C1 C20 110.055 3.00 -B12 N21 C1 C2 104.755 3.00 -B12 N21 C1 C19 108.813 3.00 -B12 C20 C1 C2 113.530 3.00 -B12 C20 C1 C19 111.229 3.00 -B12 C2 C1 C19 114.334 3.00 -B12 C1 C20 H201 109.484 1.50 -B12 C1 C20 H202 109.484 1.50 -B12 C1 C20 H203 109.484 1.50 -B12 H201 C20 H202 109.496 2.13 -B12 H201 C20 H203 109.496 2.13 -B12 H202 C20 H203 109.496 2.13 -B12 C1 C2 C25 113.530 3.00 -B12 C1 C2 C26 113.530 3.00 -B12 C1 C2 C3 104.595 3.00 -B12 C25 C2 C26 110.191 1.50 -B12 C25 C2 C3 114.132 1.50 -B12 C26 C2 C3 107.144 1.50 -B12 C2 C25 H251 109.469 1.50 -B12 C2 C25 H252 109.469 1.50 -B12 C2 C25 H253 109.469 1.50 -B12 H251 C25 H252 109.332 1.58 -B12 H251 C25 H253 109.332 1.58 -B12 H252 C25 H253 109.332 1.58 -B12 C2 C26 C27 115.051 1.50 -B12 C2 C26 H261 108.507 1.50 -B12 C2 C26 H262 108.507 1.50 -B12 C27 C26 H261 108.462 1.50 -B12 C27 C26 H262 108.462 1.50 -B12 H261 C26 H262 107.490 1.50 -B12 C26 C27 O28 121.175 2.80 -B12 C26 C27 N29 116.762 3.00 -B12 O28 C27 N29 122.063 1.50 -B12 C27 N29 H291 119.975 1.50 -B12 C27 N29 H292 119.975 1.50 -B12 H291 N29 H292 120.050 3.00 -B12 C2 C3 C30 118.950 1.50 -B12 C2 C3 C4 103.889 3.00 -B12 C2 C3 H3 108.277 1.50 -B12 C30 C3 C4 111.549 3.00 -B12 C30 C3 H3 109.515 1.50 -B12 C4 C3 H3 111.033 3.00 -B12 C3 C30 C31 114.209 3.00 -B12 C3 C30 H301 108.813 1.50 -B12 C3 C30 H302 108.813 1.50 -B12 C31 C30 H301 108.703 1.50 -B12 C31 C30 H302 108.703 1.50 -B12 H301 C30 H302 107.711 1.50 -B12 C30 C31 C32 113.468 3.00 -B12 C30 C31 H311 108.869 1.50 -B12 C30 C31 H312 108.869 1.50 -B12 C32 C31 H311 108.867 1.50 -B12 C32 C31 H312 108.867 1.50 -B12 H311 C31 H312 107.930 1.50 -B12 C31 C32 O34 120.409 1.50 -B12 C31 C32 N33 117.063 2.62 -B12 O34 C32 N33 122.527 1.50 -B12 C32 N33 H331 119.917 2.87 -B12 C32 N33 H332 119.917 2.87 -B12 H331 N33 H332 120.165 3.00 -B12 N21 C4 C3 112.289 2.95 -B12 N21 C4 C5 123.194 3.00 -B12 C3 C4 C5 124.518 3.00 -B12 C4 C5 C35 118.925 1.50 -B12 C4 C5 C6 122.150 3.00 -B12 C35 C5 C6 118.925 1.50 -B12 C5 C35 H351 109.470 1.50 -B12 C5 C35 H352 109.470 1.50 -B12 C5 C35 H353 109.470 1.50 -B12 H351 C35 H352 109.470 1.50 -B12 H351 C35 H353 109.470 1.50 -B12 H352 C35 H353 109.470 1.50 -B12 N22 C6 C5 123.098 1.50 -B12 N22 C6 C7 112.181 1.50 -B12 C5 C6 C7 124.721 3.00 -B12 C6 C7 C36 110.864 1.70 -B12 C6 C7 C37 111.549 3.00 -B12 C6 C7 C8 103.889 3.00 -B12 C36 C7 C37 110.778 1.50 -B12 C36 C7 C8 111.605 1.50 -B12 C37 C7 C8 106.147 3.00 -B12 C7 C36 H361 109.463 1.50 -B12 C7 C36 H362 109.463 1.50 -B12 C7 C36 H363 109.463 1.50 -B12 H361 C36 H362 109.332 1.58 -B12 H361 C36 H363 109.332 1.58 -B12 H362 C36 H363 109.332 1.58 -B12 C7 C37 C38 115.438 2.39 -B12 C7 C37 H371 108.418 1.50 -B12 C7 C37 H372 108.418 1.50 -B12 C38 C37 H371 108.462 1.50 -B12 C38 C37 H372 108.462 1.50 -B12 H371 C37 H372 107.490 1.50 -B12 C37 C38 O39 121.175 2.80 -B12 C37 C38 N40 116.762 3.00 -B12 O39 C38 N40 122.063 1.50 -B12 C38 N40 H401 119.975 1.50 -B12 C38 N40 H402 119.975 1.50 -B12 H401 N40 H402 120.050 3.00 -B12 C7 C8 C41 114.479 1.67 -B12 C7 C8 C9 103.889 3.00 -B12 C7 C8 H8 110.439 1.50 -B12 C41 C8 C9 111.549 3.00 -B12 C41 C8 H8 109.515 1.50 -B12 C9 C8 H8 111.033 3.00 -B12 C8 C41 C42 114.209 3.00 -B12 C8 C41 H411 108.813 1.50 -B12 C8 C41 H412 108.813 1.50 -B12 C42 C41 H411 108.703 1.50 -B12 C42 C41 H412 108.703 1.50 -B12 H411 C41 H412 107.711 1.50 -B12 C41 C42 C43 113.468 3.00 -B12 C41 C42 H421 108.869 1.50 -B12 C41 C42 H422 108.869 1.50 -B12 C43 C42 H421 108.867 1.50 -B12 C43 C42 H422 108.867 1.50 -B12 H421 C42 H422 107.930 1.50 -B12 C42 C43 O44 120.409 1.50 -B12 C42 C43 N45 117.063 2.62 -B12 O44 C43 N45 122.527 1.50 -B12 C43 N45 H451 119.917 2.87 -B12 C43 N45 H452 119.917 2.87 -B12 H451 N45 H452 120.165 3.00 -B12 N22 C9 C8 113.183 1.78 -B12 N22 C9 C10 123.425 3.00 -B12 C8 C9 C10 123.392 3.00 -B12 C9 C10 C11 124.283 3.00 -B12 C9 C10 H10 117.859 2.75 -B12 C11 C10 H10 117.859 2.75 -B12 N23 C11 C10 123.534 3.00 -B12 N23 C11 C12 113.814 1.50 -B12 C10 C11 C12 122.652 2.57 -B12 C11 C12 C46 110.864 1.70 -B12 C11 C12 C47 110.864 1.70 -B12 C11 C12 C13 103.889 3.00 -B12 C46 C12 C47 109.315 1.50 -B12 C46 C12 C13 112.404 3.00 -B12 C47 C12 C13 112.404 3.00 -B12 C12 C46 H461 109.464 1.50 -B12 C12 C46 H462 109.464 1.50 -B12 C12 C46 H463 109.464 1.50 -B12 H461 C46 H462 109.332 1.58 -B12 H461 C46 H463 109.332 1.58 -B12 H462 C46 H463 109.332 1.58 -B12 C12 C47 H471 109.464 1.50 -B12 C12 C47 H472 109.464 1.50 -B12 C12 C47 H473 109.464 1.50 -B12 H471 C47 H472 109.332 1.58 -B12 H471 C47 H473 109.332 1.58 -B12 H472 C47 H473 109.332 1.58 -B12 C12 C13 C48 115.886 3.00 -B12 C12 C13 C14 103.889 3.00 -B12 C12 C13 H13 110.273 1.50 -B12 C48 C13 C14 111.549 3.00 -B12 C48 C13 H13 109.515 1.50 -B12 C14 C13 H13 111.033 3.00 -B12 C13 C48 C49 114.209 3.00 -B12 C13 C48 H481 108.813 1.50 -B12 C13 C48 H482 108.813 1.50 -B12 C49 C48 H481 108.703 1.50 -B12 C49 C48 H482 108.703 1.50 -B12 H481 C48 H482 107.711 1.50 -B12 C48 C49 C50 113.468 3.00 -B12 C48 C49 H491 108.869 1.50 -B12 C48 C49 H492 108.869 1.50 -B12 C50 C49 H491 108.867 1.50 -B12 C50 C49 H492 108.867 1.50 -B12 H491 C49 H492 107.930 1.50 -B12 C49 C50 O51 120.409 1.50 -B12 C49 C50 N52 117.063 2.62 -B12 O51 C50 N52 122.527 1.50 -B12 C50 N52 H521 119.917 2.87 -B12 C50 N52 H522 119.917 2.87 -B12 H521 N52 H522 120.165 3.00 -B12 N23 C14 C13 111.833 1.78 -B12 N23 C14 C15 123.272 1.50 -B12 C13 C14 C15 124.895 3.00 -B12 C14 C15 C53 118.925 1.50 -B12 C14 C15 C16 122.150 3.00 -B12 C53 C15 C16 118.925 1.50 -B12 C15 C53 H531 109.470 1.50 -B12 C15 C53 H532 109.470 1.50 -B12 C15 C53 H533 109.470 1.50 -B12 H531 C53 H532 109.470 1.50 -B12 H531 C53 H533 109.470 1.50 -B12 H532 C53 H533 109.470 1.50 -B12 N24 C16 C15 123.194 3.00 -B12 N24 C16 C17 112.289 2.95 -B12 C15 C16 C17 124.518 3.00 -B12 C16 C17 C54 110.864 1.70 -B12 C16 C17 C55 111.549 3.00 -B12 C16 C17 C18 103.889 3.00 -B12 C54 C17 C55 109.774 1.50 -B12 C54 C17 C18 111.996 1.50 -B12 C55 C17 C18 110.822 1.50 -B12 C17 C54 H541 109.463 1.50 -B12 C17 C54 H542 109.463 1.50 -B12 C17 C54 H543 109.463 1.50 -B12 H541 C54 H542 109.332 1.58 -B12 H541 C54 H543 109.332 1.58 -B12 H542 C54 H543 109.332 1.58 -B12 C17 C55 C56 115.629 1.50 -B12 C17 C55 H551 108.531 1.50 -B12 C17 C55 H552 108.531 1.50 -B12 C56 C55 H551 108.376 1.50 -B12 C56 C55 H552 108.376 1.50 -B12 H551 C55 H552 107.571 1.50 -B12 C55 C56 C57 113.194 3.00 -B12 C55 C56 H561 109.494 1.50 -B12 C55 C56 H562 109.494 1.50 -B12 C57 C56 H561 109.407 1.50 -B12 C57 C56 H562 109.407 1.50 -B12 H561 C56 H562 107.930 1.50 -B12 C56 C57 O58 121.526 2.07 -B12 C56 C57 N59 116.443 2.17 -B12 O58 C57 N59 122.032 1.50 -B12 C57 N59 C1P 123.276 3.00 -B12 C57 N59 H59 118.025 3.00 -B12 C1P N59 H59 118.699 1.50 -B12 C17 C18 C60 115.816 1.50 -B12 C17 C18 C19 104.595 3.00 -B12 C17 C18 H18 107.985 1.50 -B12 C60 C18 C19 114.226 3.00 -B12 C60 C18 H18 108.011 1.50 -B12 C19 C18 H18 107.700 2.40 -B12 C18 C60 C61 112.782 3.00 -B12 C18 C60 H601 108.983 1.50 -B12 C18 C60 H602 108.983 1.50 -B12 C61 C60 H601 108.950 1.50 -B12 C61 C60 H602 108.950 1.50 -B12 H601 C60 H602 107.658 1.50 -B12 C60 C61 O63 120.779 1.50 -B12 C60 C61 N62 116.858 1.50 -B12 O63 C61 N62 122.364 1.50 -B12 C61 N62 H621 119.975 1.50 -B12 C61 N62 H622 119.975 1.50 -B12 H621 N62 H622 120.050 3.00 -B12 N24 C19 C1 108.813 3.00 -B12 N24 C19 C18 104.755 3.00 -B12 N24 C19 H91 110.121 1.50 -B12 C1 C19 C18 114.334 3.00 -B12 C1 C19 H91 108.123 1.50 -B12 C18 C19 H91 110.152 2.22 -B12 N59 C1P C2P 112.555 3.00 -B12 N59 C1P H1P1 108.796 1.50 -B12 N59 C1P H1P2 108.796 1.50 -B12 C2P C1P H1P1 108.903 1.50 -B12 C2P C1P H1P2 108.903 1.50 -B12 H1P1 C1P H1P2 108.043 1.50 -B12 C1P C2P C3P 112.612 3.00 -B12 C1P C2P O3 108.543 3.00 -B12 C1P C2P H2P 108.403 3.00 -B12 C3P C2P O3 109.010 1.50 -B12 C3P C2P H2P 109.577 1.50 -B12 O3 C2P H2P 109.940 1.50 -B12 C2P C3P H3P1 109.477 1.50 -B12 C2P C3P H3P2 109.477 1.50 -B12 C2P C3P H3P3 109.477 1.50 -B12 H3P1 C3P H3P2 109.425 1.50 -B12 H3P1 C3P H3P3 109.425 1.50 -B12 H3P2 C3P H3P3 109.425 1.50 -B12 C2P O3 P 120.743 1.50 -B12 O3 P O4 108.942 3.00 -B12 O3 P O5 108.942 3.00 -B12 O3 P O2 99.698 1.50 -B12 O4 P O5 118.304 1.50 -B12 O4 P O2 109.493 3.00 -B12 O5 P O2 109.493 3.00 -B12 P O2 C3R 121.082 1.50 -B12 O2 C3R C2R 111.755 2.80 -B12 O2 C3R C4R 109.279 2.42 -B12 O2 C3R H3R 110.576 1.50 -B12 C2R C3R C4R 102.511 1.50 -B12 C2R C3R H3R 110.368 2.92 -B12 C4R C3R H3R 110.726 2.46 -B12 C3R C2R O7R 112.059 3.00 -B12 C3R C2R C1R 101.348 1.50 -B12 C3R C2R H2R 110.368 2.92 -B12 O7R C2R C1R 110.814 3.00 -B12 O7R C2R H2R 110.904 1.50 -B12 C1R C2R H2R 110.342 1.91 -B12 C2R O7R HOR7 109.217 3.00 -B12 C2R C1R O6R 106.114 1.65 -B12 C2R C1R N1B 113.836 2.21 -B12 C2R C1R H1R 109.222 1.50 -B12 O6R C1R N1B 108.593 1.50 -B12 O6R C1R H1R 109.833 2.53 -B12 N1B C1R H1R 109.130 1.50 -B12 C1R O6R C4R 109.502 2.85 -B12 C3R C4R O6R 105.543 1.50 -B12 C3R C4R C5R 114.817 2.32 -B12 C3R C4R H4R 109.150 1.50 -B12 O6R C4R C5R 109.116 1.52 -B12 O6R C4R H4R 109.120 1.50 -B12 C5R C4R H4R 108.980 1.50 -B12 C4R C5R O8R 111.425 3.00 -B12 C4R C5R H5R1 109.295 2.17 -B12 C4R C5R H5R2 109.295 2.17 -B12 O8R C5R H5R1 109.289 1.50 -B12 O8R C5R H5R2 109.289 1.50 -B12 H5R1 C5R H5R2 108.243 3.00 -B12 C5R O8R HOR8 109.004 3.00 -B12 C1R N1B C8B 126.742 3.00 -B12 C1R N1B C2B 126.845 3.00 -B12 C8B N1B C2B 106.414 1.50 -B12 N1B C8B C9B 106.420 1.50 -B12 N1B C8B C7B 132.299 1.74 -B12 C9B C8B C7B 121.281 1.50 -B12 N1B C2B N3B 112.636 1.50 -B12 N1B C2B H2B 122.941 3.00 -B12 N3B C2B H2B 124.423 1.50 -B12 C2B N3B C9B 105.259 1.50 -B12 C8B C9B N3B 109.271 3.00 -B12 C8B C9B C4B 120.181 1.50 -B12 N3B C9B C4B 130.548 1.50 -B12 C9B C4B C5B 119.252 1.50 -B12 C9B C4B H4B 120.513 1.50 -B12 C5B C4B H4B 120.235 1.50 -B12 C4B C5B C5M 119.582 1.50 -B12 C4B C5B C6B 120.222 1.50 -B12 C5M C5B C6B 120.196 1.50 -B12 C5B C5M HM51 109.570 1.50 -B12 C5B C5M HM52 109.570 1.50 -B12 C5B C5M HM53 109.570 1.50 -B12 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104.755 3.00 +B12 N21 C1 C19 108.813 3.00 +B12 C20 C1 C2 113.530 3.00 +B12 C20 C1 C19 111.229 3.00 +B12 C2 C1 C19 114.334 3.00 +B12 C1 C20 H201 109.484 1.50 +B12 C1 C20 H202 109.484 1.50 +B12 C1 C20 H203 109.484 1.50 +B12 H201 C20 H202 109.496 2.13 +B12 H201 C20 H203 109.496 2.13 +B12 H202 C20 H203 109.496 2.13 +B12 C1 C2 C25 113.530 3.00 +B12 C1 C2 C26 113.530 3.00 +B12 C1 C2 C3 104.595 3.00 +B12 C25 C2 C26 110.191 1.50 +B12 C25 C2 C3 114.132 1.50 +B12 C26 C2 C3 107.144 1.50 +B12 C2 C25 H251 109.469 1.50 +B12 C2 C25 H252 109.469 1.50 +B12 C2 C25 H253 109.469 1.50 +B12 H251 C25 H252 109.332 1.58 +B12 H251 C25 H253 109.332 1.58 +B12 H252 C25 H253 109.332 1.58 +B12 C2 C26 C27 115.051 1.50 +B12 C2 C26 H261 108.507 1.50 +B12 C2 C26 H262 108.507 1.50 +B12 C27 C26 H261 108.462 1.50 +B12 C27 C26 H262 108.462 1.50 +B12 H261 C26 H262 107.490 1.50 +B12 C26 C27 O28 121.175 2.80 +B12 C26 C27 N29 116.762 3.00 +B12 O28 C27 N29 122.063 1.50 +B12 C27 N29 H291 119.975 1.50 +B12 C27 N29 H292 119.975 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C41 C8 C9 111.549 3.00 +B12 C41 C8 H8 109.515 1.50 +B12 C9 C8 H8 111.033 3.00 +B12 C8 C41 C42 114.209 3.00 +B12 C8 C41 H411 108.813 1.50 +B12 C8 C41 H412 108.813 1.50 +B12 C42 C41 H411 108.703 1.50 +B12 C42 C41 H412 108.703 1.50 +B12 H411 C41 H412 107.711 1.50 +B12 C41 C42 C43 113.468 3.00 +B12 C41 C42 H421 108.869 1.50 +B12 C41 C42 H422 108.869 1.50 +B12 C43 C42 H421 108.867 1.50 +B12 C43 C42 H422 108.867 1.50 +B12 H421 C42 H422 107.930 1.50 +B12 C42 C43 O44 120.409 1.50 +B12 C42 C43 N45 117.063 2.62 +B12 O44 C43 N45 122.527 1.50 +B12 C43 N45 H451 119.917 2.87 +B12 C43 N45 H452 119.917 2.87 +B12 H451 N45 H452 120.165 3.00 +B12 N22 C9 C8 113.183 1.78 +B12 N22 C9 C10 123.425 3.00 +B12 C8 C9 C10 123.392 3.00 +B12 C9 C10 C11 124.283 3.00 +B12 C9 C10 H10 117.859 2.75 +B12 C11 C10 H10 117.859 2.75 +B12 N23 C11 C10 123.534 3.00 +B12 N23 C11 C12 113.814 1.50 +B12 C10 C11 C12 122.652 2.57 +B12 C11 C12 C46 110.864 1.70 +B12 C11 C12 C47 110.864 1.70 +B12 C11 C12 C13 103.889 3.00 +B12 C46 C12 C47 109.315 1.50 +B12 C46 C12 C13 112.404 3.00 +B12 C47 C12 C13 112.404 3.00 +B12 C12 C46 H461 109.464 1.50 +B12 C12 C46 H462 109.464 1.50 +B12 C12 C46 H463 109.464 1.50 +B12 H461 C46 H462 109.332 1.58 +B12 H461 C46 H463 109.332 1.58 +B12 H462 C46 H463 109.332 1.58 +B12 C12 C47 H471 109.464 1.50 +B12 C12 C47 H472 109.464 1.50 +B12 C12 C47 H473 109.464 1.50 +B12 H471 C47 H472 109.332 1.58 +B12 H471 C47 H473 109.332 1.58 +B12 H472 C47 H473 109.332 1.58 +B12 C12 C13 C48 115.886 3.00 +B12 C12 C13 C14 103.889 3.00 +B12 C12 C13 H13 110.273 1.50 +B12 C48 C13 C14 111.549 3.00 +B12 C48 C13 H13 109.515 1.50 +B12 C14 C13 H13 111.033 3.00 +B12 C13 C48 C49 114.209 3.00 +B12 C13 C48 H481 108.813 1.50 +B12 C13 C48 H482 108.813 1.50 +B12 C49 C48 H481 108.703 1.50 +B12 C49 C48 H482 108.703 1.50 +B12 H481 C48 H482 107.711 1.50 +B12 C48 C49 C50 113.468 3.00 +B12 C48 C49 H491 108.869 1.50 +B12 C48 C49 H492 108.869 1.50 +B12 C50 C49 H491 108.867 1.50 +B12 C50 C49 H492 108.867 1.50 +B12 H491 C49 H492 107.930 1.50 +B12 C49 C50 O51 120.409 1.50 +B12 C49 C50 N52 117.063 2.62 +B12 O51 C50 N52 122.527 1.50 +B12 C50 N52 H521 119.917 2.87 +B12 C50 N52 H522 119.917 2.87 +B12 H521 N52 H522 120.165 3.00 +B12 N23 C14 C13 111.833 1.78 +B12 N23 C14 C15 123.272 1.50 +B12 C13 C14 C15 124.895 3.00 +B12 C14 C15 C53 118.925 1.50 +B12 C14 C15 C16 122.150 3.00 +B12 C53 C15 C16 118.925 1.50 +B12 C15 C53 H531 109.470 1.50 +B12 C15 C53 H532 109.470 1.50 +B12 C15 C53 H533 109.470 1.50 +B12 H531 C53 H532 109.470 1.50 +B12 H531 C53 H533 109.470 1.50 +B12 H532 C53 H533 109.470 1.50 +B12 N24 C16 C15 123.194 3.00 +B12 N24 C16 C17 112.289 2.95 +B12 C15 C16 C17 124.518 3.00 +B12 C16 C17 C54 110.864 1.70 +B12 C16 C17 C55 111.549 3.00 +B12 C16 C17 C18 103.889 3.00 +B12 C54 C17 C55 109.774 1.50 +B12 C54 C17 C18 111.996 1.50 +B12 C55 C17 C18 110.822 1.50 +B12 C17 C54 H541 109.463 1.50 +B12 C17 C54 H542 109.463 1.50 +B12 C17 C54 H543 109.463 1.50 +B12 H541 C54 H542 109.332 1.58 +B12 H541 C54 H543 109.332 1.58 +B12 H542 C54 H543 109.332 1.58 +B12 C17 C55 C56 115.629 1.50 +B12 C17 C55 H551 108.531 1.50 +B12 C17 C55 H552 108.531 1.50 +B12 C56 C55 H551 108.376 1.50 +B12 C56 C55 H552 108.376 1.50 +B12 H551 C55 H552 107.571 1.50 +B12 C55 C56 C57 113.194 3.00 +B12 C55 C56 H561 109.494 1.50 +B12 C55 C56 H562 109.494 1.50 +B12 C57 C56 H561 109.407 1.50 +B12 C57 C56 H562 109.407 1.50 +B12 H561 C56 H562 107.930 1.50 +B12 C56 C57 O58 121.526 2.07 +B12 C56 C57 N59 116.443 2.17 +B12 O58 C57 N59 122.032 1.50 +B12 C57 N59 C1P 123.276 3.00 +B12 C57 N59 H59 118.025 3.00 +B12 C1P N59 H59 118.699 1.50 +B12 C17 C18 C60 115.816 1.50 +B12 C17 C18 C19 104.595 3.00 +B12 C17 C18 H18 107.985 1.50 +B12 C60 C18 C19 114.226 3.00 +B12 C60 C18 H18 108.011 1.50 +B12 C19 C18 H18 107.700 2.40 +B12 C18 C60 C61 112.782 3.00 +B12 C18 C60 H601 108.983 1.50 +B12 C18 C60 H602 108.983 1.50 +B12 C61 C60 H601 108.950 1.50 +B12 C61 C60 H602 108.950 1.50 +B12 H601 C60 H602 107.658 1.50 +B12 C60 C61 O63 120.779 1.50 +B12 C60 C61 N62 116.858 1.50 +B12 O63 C61 N62 122.364 1.50 +B12 C61 N62 H621 119.975 1.50 +B12 C61 N62 H622 119.975 1.50 +B12 H621 N62 H622 120.050 3.00 +B12 N24 C19 C1 108.813 3.00 +B12 N24 C19 C18 104.755 3.00 +B12 N24 C19 H91 110.121 1.50 +B12 C1 C19 C18 114.334 3.00 +B12 C1 C19 H91 108.123 1.50 +B12 C18 C19 H91 110.152 2.22 +B12 N59 C1P C2P 112.555 3.00 +B12 N59 C1P H1P1 108.796 1.50 +B12 N59 C1P H1P2 108.796 1.50 +B12 C2P C1P H1P1 108.903 1.50 +B12 C2P C1P H1P2 108.903 1.50 +B12 H1P1 C1P H1P2 108.043 1.50 +B12 C1P C2P C3P 112.612 3.00 +B12 C1P C2P O3 108.543 3.00 +B12 C1P C2P H2P 108.403 3.00 +B12 C3P C2P O3 109.010 1.50 +B12 C3P C2P H2P 109.577 1.50 +B12 O3 C2P H2P 109.940 1.50 +B12 C2P C3P H3P1 109.477 1.50 +B12 C2P C3P H3P2 109.477 1.50 +B12 C2P C3P H3P3 109.477 1.50 +B12 H3P1 C3P H3P2 109.425 1.50 +B12 H3P1 C3P H3P3 109.425 1.50 +B12 H3P2 C3P H3P3 109.425 1.50 +B12 C2P O3 P 120.743 1.50 +B12 O3 P O4 108.942 3.00 +B12 O3 P O5 108.942 3.00 +B12 O3 P O2 99.698 1.50 +B12 O4 P O5 118.304 1.50 +B12 O4 P O2 109.493 3.00 +B12 O5 P O2 109.493 3.00 +B12 P O2 C3R 121.082 1.50 +B12 O2 C3R C2R 111.755 2.80 +B12 O2 C3R C4R 109.279 2.42 +B12 O2 C3R H3R 110.576 1.50 +B12 C2R C3R C4R 102.511 1.50 +B12 C2R C3R H3R 110.368 2.92 +B12 C4R C3R H3R 110.726 2.46 +B12 C3R C2R O7R 112.059 3.00 +B12 C3R C2R C1R 101.348 1.50 +B12 C3R C2R H2R 110.368 2.92 +B12 O7R C2R C1R 110.814 3.00 +B12 O7R C2R H2R 110.904 1.50 +B12 C1R C2R H2R 110.342 1.91 +B12 C2R O7R HOR7 109.217 3.00 +B12 C2R C1R O6R 106.114 1.65 +B12 C2R C1R N1B 113.836 2.21 +B12 C2R C1R H1R 109.222 1.50 +B12 O6R C1R N1B 108.593 1.50 +B12 O6R C1R H1R 109.833 2.53 +B12 N1B C1R H1R 109.130 1.50 +B12 C1R O6R C4R 109.502 2.85 +B12 C3R C4R O6R 105.543 1.50 +B12 C3R C4R C5R 114.817 2.32 +B12 C3R C4R H4R 109.150 1.50 +B12 O6R C4R C5R 109.116 1.52 +B12 O6R C4R H4R 109.120 1.50 +B12 C5R C4R H4R 108.980 1.50 +B12 C4R C5R O8R 111.425 3.00 +B12 C4R C5R H5R1 109.295 2.17 +B12 C4R C5R H5R2 109.295 2.17 +B12 O8R C5R H5R1 109.289 1.50 +B12 O8R C5R H5R2 109.289 1.50 +B12 H5R1 C5R H5R2 108.243 3.00 +B12 C5R O8R HOR8 109.004 3.00 +B12 C1R N1B C8B 126.742 3.00 +B12 C1R N1B C2B 126.845 3.00 +B12 C8B N1B C2B 106.414 1.50 +B12 N1B C8B C9B 106.420 1.50 +B12 N1B C8B C7B 132.299 1.74 +B12 C9B C8B C7B 121.281 1.50 +B12 N1B C2B N3B 112.636 1.50 +B12 N1B C2B H2B 122.941 3.00 +B12 N3B C2B H2B 124.423 1.50 +B12 C2B N3B C9B 105.259 1.50 +B12 C8B C9B N3B 109.271 3.00 +B12 C8B C9B C4B 120.181 1.50 +B12 N3B C9B C4B 130.548 1.50 +B12 C9B C4B C5B 119.252 1.50 +B12 C9B C4B H4B 120.513 1.50 +B12 C5B C4B H4B 120.235 1.50 +B12 C4B C5B C5M 119.582 1.50 +B12 C4B C5B C6B 120.222 1.50 +B12 C5M C5B C6B 120.196 1.50 +B12 C5B C5M HM51 109.570 1.50 +B12 C5B C5M HM52 109.570 1.50 +B12 C5B C5M HM53 109.570 1.50 +B12 HM51 C5M HM52 109.334 1.91 +B12 HM51 C5M HM53 109.334 1.91 +B12 HM52 C5M HM53 109.334 1.91 +B12 C5B C6B C6M 120.196 1.50 +B12 C5B C6B C7B 120.222 1.50 +B12 C6M C6B C7B 119.582 1.50 +B12 C6B C6M HM61 109.570 1.50 +B12 C6B C6M HM62 109.570 1.50 +B12 C6B C6M HM63 109.570 1.50 +B12 HM61 C6M HM62 109.334 1.91 +B12 HM61 C6M HM63 109.334 1.91 +B12 HM62 C6M HM63 109.334 1.91 +B12 C8B C7B C6B 118.842 1.50 +B12 C8B C7B H7B 120.938 1.50 +B12 C6B C7B H7B 120.219 1.50 +B12 N21 CO N22 90.06 6.12 +B12 N21 CO N23 180.0 9.02 +B12 N21 CO N24 90.06 6.12 +B12 N22 CO N23 90.06 6.12 +B12 N22 CO N24 180.0 9.02 +B12 N23 CO N24 90.06 6.12 loop_ _chem_comp_tor.comp_id @@ -951,115 +958,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B12 sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 -B12 sp2_sp3_20 C4 N21 C1 C20 120.000 20.0 6 -B12 sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 -B12 sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 -B12 sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 -B12 sp2_sp3_50 O34 C32 C31 C30 120.000 20.0 6 -B12 sp2_sp2_45 C31 C32 N33 H331 180.000 5.0 2 -B12 sp2_sp2_48 O34 C32 N33 H332 180.000 5.0 2 -B12 sp2_sp2_49 C3 C4 C5 C6 180.000 5.0 2 -B12 sp2_sp2_52 N21 C4 C5 C35 180.000 5.0 2 -B12 sp2_sp3_55 C4 C5 C35 H351 0.000 20.0 6 -B12 sp2_sp2_53 C35 C5 C6 C7 180.000 5.0 2 -B12 sp2_sp2_56 C4 C5 C6 N22 180.000 5.0 2 -B12 sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 -B12 sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 -B12 sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 -B12 sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 -B12 sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 -B12 sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 -B12 sp2_sp3_62 O39 C38 C37 C7 120.000 20.0 6 -B12 sp2_sp2_57 C37 C38 N40 H401 180.000 5.0 2 -B12 sp2_sp2_60 O39 C38 N40 H402 180.000 5.0 2 -B12 sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 -B12 sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 -B12 sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 -B12 sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 -B12 sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 -B12 sp2_sp3_68 O44 C43 C42 C41 120.000 20.0 6 -B12 sp2_sp2_61 C42 C43 N45 H451 180.000 5.0 2 -B12 sp2_sp2_64 O44 C43 N45 H452 180.000 5.0 2 -B12 sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 -B12 sp2_sp2_68 H10 C10 C9 N22 180.000 5.0 2 -B12 sp2_sp2_69 C9 C10 C11 C12 180.000 5.0 2 -B12 sp2_sp2_72 H10 C10 C11 N23 180.000 5.0 2 -B12 sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -B12 sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 -B12 sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 -B12 sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -B12 sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -B12 sp2_sp3_41 C16 N24 C19 C1 120.000 20.0 6 -B12 sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 -B12 sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -B12 sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 -B12 sp2_sp3_74 O51 C50 C49 C48 120.000 20.0 6 -B12 sp2_sp2_73 C49 C50 N52 H521 180.000 5.0 2 -B12 sp2_sp2_76 O51 C50 N52 H522 180.000 5.0 2 -B12 sp2_sp2_77 C13 C14 C15 C16 180.000 5.0 2 -B12 sp2_sp2_80 N23 C14 C15 C53 180.000 5.0 2 -B12 sp2_sp3_79 C14 C15 C53 H531 0.000 20.0 6 -B12 sp2_sp2_81 C53 C15 C16 C17 180.000 5.0 2 -B12 sp2_sp2_84 C14 C15 C16 N24 180.000 5.0 2 -B12 sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -B12 sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 -B12 sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 -B12 sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 -B12 sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 -B12 sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 -B12 sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 -B12 sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 -B12 sp2_sp3_86 O58 C57 C56 C55 120.000 20.0 6 -B12 sp2_sp2_85 C56 C57 N59 C1P 180.000 5.0 2 -B12 sp2_sp2_88 O58 C57 N59 H59 180.000 5.0 2 -B12 sp2_sp3_92 C57 N59 C1P C2P 120.000 20.0 6 -B12 sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 -B12 sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -B12 sp2_sp3_98 O63 C61 C60 C18 120.000 20.0 6 -B12 sp2_sp2_89 C60 C61 N62 H621 180.000 5.0 2 -B12 sp2_sp2_92 O63 C61 N62 H622 180.000 5.0 2 -B12 sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 -B12 sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 -B12 sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 -B12 sp3_sp3_264 C2P O3 P O4 60.000 10.0 3 -B12 sp3_sp3_266 C3R O2 P O3 -60.000 10.0 3 -B12 sp3_sp3_41 C25 C2 C3 C30 60.000 10.0 3 -B12 sp3_sp3_100 C26 C2 C25 H251 60.000 10.0 3 -B12 sp3_sp3_109 C25 C2 C26 C27 60.000 10.0 3 -B12 sp3_sp3_268 C2R C3R O2 P 180.000 10.0 3 -B12 sp3_sp3_50 O7R C2R C3R O2 60.000 10.0 3 -B12 sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 -B12 sp3_sp3_280 C3R C2R O7R HOR7 180.000 10.0 3 -B12 sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 -B12 sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 -B12 sp2_sp3_103 C8B N1B C1R C2R 150.000 20.0 6 -B12 sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 -B12 sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 -B12 sp3_sp3_292 C4R C5R O8R HOR8 180.000 10.0 3 -B12 const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 -B12 const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 -B12 const_93 N3B C2B N1B C8B 0.000 0.0 1 -B12 const_96 H2B C2B N1B C1R 0.000 0.0 1 -B12 const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 -B12 const_12 C7B C8B C9B C4B 0.000 0.0 1 -B12 const_97 C6B C7B C8B C9B 0.000 0.0 1 -B12 const_100 H7B C7B C8B N1B 0.000 0.0 1 -B12 const_15 N1B C2B N3B C9B 0.000 0.0 1 -B12 const_13 C8B C9B N3B C2B 0.000 0.0 1 -B12 const_17 C5B C4B C9B C8B 0.000 0.0 1 -B12 const_20 H4B C4B C9B N3B 0.000 0.0 1 -B12 const_21 C9B C4B C5B C6B 0.000 0.0 1 -B12 const_24 H4B C4B C5B C5M 0.000 0.0 1 -B12 sp2_sp3_109 C4B C5B C5M HM51 150.000 20.0 6 -B12 const_25 C4B C5B C6B C7B 0.000 0.0 1 -B12 const_28 C5M C5B C6B C6M 0.000 0.0 1 -B12 sp2_sp3_115 C5B C6B C6M HM61 150.000 20.0 6 -B12 const_29 C5B C6B C7B C8B 0.000 0.0 1 -B12 const_32 C6M C6B C7B H7B 0.000 0.0 1 -B12 sp2_sp3_44 O28 C27 C26 C2 120.000 20.0 6 -B12 sp2_sp2_41 C26 C27 N29 H291 180.000 5.0 2 -B12 sp2_sp2_44 O28 C27 N29 H292 180.000 5.0 2 +B12 sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +B12 sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +B12 sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +B12 sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +B12 sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +B12 sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +B12 sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +B12 sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +B12 sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +B12 sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +B12 sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +B12 sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +B12 sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +B12 sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +B12 sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +B12 sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +B12 sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +B12 sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +B12 sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +B12 sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +B12 sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +B12 sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +B12 sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +B12 sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +B12 sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +B12 sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +B12 sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +B12 sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +B12 sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +B12 sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +B12 sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +B12 sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +B12 sp2_sp3_10 C16 N24 C19 C1 120.000 20.0 6 +B12 sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +B12 sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +B12 sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +B12 sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +B12 sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +B12 sp2_sp2_15 N23 C14 C15 C53 180.000 5.0 2 +B12 sp2_sp3_13 C14 C15 C53 H531 0.000 20.0 6 +B12 sp2_sp2_16 C53 C15 C16 N24 0.000 5.0 2 +B12 sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +B12 sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +B12 sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +B12 sp3_sp3_15 C20 C1 C19 N24 60.000 10.0 3 +B12 sp3_sp3_16 C55 C17 C54 H541 60.000 10.0 3 +B12 sp3_sp3_17 C54 C17 C55 C56 60.000 10.0 3 +B12 sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +B12 sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +B12 sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +B12 sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +B12 sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +B12 sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +B12 sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +B12 sp2_sp3_17 O63 C61 C60 C18 120.000 20.0 6 +B12 sp2_sp2_18 C60 C61 N62 H621 180.000 5.0 2 +B12 sp3_sp3_22 N59 C1P C2P C3P 180.000 10.0 3 +B12 sp3_sp3_23 C1P C2P C3P H3P1 180.000 10.0 3 +B12 sp3_sp3_24 C1P C2P O3 P 180.000 10.0 3 +B12 sp3_sp3_25 C2P O3 P O4 60.000 10.0 3 +B12 sp3_sp3_26 C3R O2 P O3 -60.000 10.0 3 +B12 sp3_sp3_27 C25 C2 C3 C30 60.000 10.0 3 +B12 sp3_sp3_28 C26 C2 C25 H251 60.000 10.0 3 +B12 sp3_sp3_29 C25 C2 C26 C27 60.000 10.0 3 +B12 sp3_sp3_30 C2R C3R O2 P 180.000 10.0 3 +B12 sp3_sp3_31 O7R C2R C3R O2 60.000 10.0 3 +B12 sp3_sp3_32 O2 C3R C4R C5R 180.000 10.0 3 +B12 sp3_sp3_33 C3R C2R O7R HOR7 180.000 10.0 3 +B12 sp3_sp3_34 O6R C1R C2R O7R 60.000 10.0 3 +B12 sp3_sp3_35 C2R C1R O6R C4R 60.000 10.0 3 +B12 sp2_sp3_18 C8B N1B C1R C2R 150.000 20.0 6 +B12 sp3_sp3_36 C5R C4R O6R C1R 180.000 10.0 3 +B12 sp3_sp3_37 C3R C4R C5R O8R 180.000 10.0 3 +B12 sp3_sp3_38 C4R C5R O8R HOR8 180.000 10.0 3 +B12 const_0 C9B C8B N1B C1R 180.000 0.0 1 +B12 const_1 N3B C2B N1B C1R 180.000 0.0 1 +B12 const_2 N1B C8B C9B N3B 0.000 0.0 1 +B12 const_3 C6B C7B C8B N1B 180.000 0.0 1 +B12 const_4 N1B C2B N3B C9B 0.000 0.0 1 +B12 const_5 C8B C9B N3B C2B 0.000 0.0 1 +B12 const_6 C5B C4B C9B C8B 0.000 0.0 1 +B12 const_7 C9B C4B C5B C5M 180.000 0.0 1 +B12 sp2_sp3_19 C4B C5B C5M HM51 150.000 20.0 6 +B12 const_8 C5M C5B C6B C6M 0.000 0.0 1 +B12 sp2_sp3_20 C5B C6B C6M HM61 150.000 20.0 6 +B12 const_9 C6M C6B C7B C8B 180.000 0.0 1 +B12 sp2_sp3_21 O28 C27 C26 C2 120.000 20.0 6 +B12 sp2_sp2_19 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1074,23 +1060,39 @@ B12 chir_2 C2 C1 C3 C26 positive B12 chir_3 C3 C4 C2 C30 positive B12 chir_4 C7 C6 C8 C37 positive B12 chir_5 C8 C9 C7 C41 positive -B12 chir_6 C13 C14 C12 C48 positive -B12 chir_7 C17 C16 C18 C55 negative -B12 chir_8 C18 C19 C17 C60 negative -B12 chir_9 C19 N24 C1 C18 negative -B12 chir_10 C2P O3 C1P C3P negative -B12 chir_11 P O2 O3 O5 both -B12 chir_12 C3R O2 C4R C2R positive -B12 chir_13 C2R O7R C1R C3R negative -B12 chir_14 C1R O6R N1B C2R positive -B12 chir_15 C4R O6R C3R C5R negative -B12 chir_16 C12 C11 C13 C46 both +B12 chir_6 C12 C11 C13 C46 both +B12 chir_7 C13 C14 C12 C48 positive +B12 chir_8 C17 C16 C18 C55 negative +B12 chir_9 C18 C19 C17 C60 negative +B12 chir_10 C19 N24 C1 C18 negative +B12 chir_11 C2P O3 C1P C3P negative +B12 chir_12 P O2 O3 O5 both +B12 chir_13 C3R O2 C4R C2R positive +B12 chir_14 C2R O7R C1R C3R negative +B12 chir_15 C1R O6R N1B C2R positive +B12 chir_16 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +B12 plan-26 CO 0.060 +B12 plan-26 N21 0.060 +B12 plan-26 C1 0.060 +B12 plan-26 C4 0.060 +B12 plan-27 CO 0.060 +B12 plan-27 N22 0.060 +B12 plan-27 C6 0.060 +B12 plan-27 C9 0.060 +B12 plan-28 CO 0.060 +B12 plan-28 N23 0.060 +B12 plan-28 C11 0.060 +B12 plan-28 C14 0.060 +B12 plan-29 CO 0.060 +B12 plan-29 N24 0.060 +B12 plan-29 C16 0.060 +B12 plan-29 C19 0.060 B12 plan-1 C1R 0.020 B12 plan-1 C2B 0.020 B12 plan-1 C4B 0.020 @@ -1252,14 +1254,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B12 acedrg 290 "dictionary generator" -B12 acedrg_database 12 "data source" -B12 rdkit 2019.09.1 "Chemoinformatics tool" -B12 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B12 servalcat 0.4.62 'optimization tool' +B12 acedrg 311 'dictionary generator' +B12 'acedrg_database' 12 'data source' +B12 rdkit 2019.09.1 'Chemoinformatics tool' +B12 servalcat 0.4.93 'optimization tool' +B12 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B13.cif b/b/B13.cif index 4205a09d7d..0b9beca49a 100644 --- a/b/B13.cif +++ b/b/B13.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level B13 B13 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE NON-POLYMER 173 89 . data_comp_B13 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,180 +20,180 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B13 CO CO CO CO 1.00 34.921 122.804 45.676 -B13 O5 O5 O O 0 36.105 128.539 41.349 -B13 P P P P 0 37.537 128.581 41.766 -B13 O4 O4 O OP -1 37.945 127.725 42.918 -B13 O2 O2 O O2 0 37.992 130.094 42.079 -B13 C3R C3R C CH1 0 37.580 131.197 41.272 -B13 C4R C4R C CH1 0 38.723 132.221 41.207 -B13 C5R C5R C CH2 0 39.011 132.860 39.862 -B13 O8R O8R O OH1 0 37.983 133.735 39.424 -B13 O6R O6R O O2 0 38.370 133.253 42.153 -B13 C1R C1R C CH1 0 37.064 133.063 42.702 -B13 N1B N1B N NR5 0 37.176 132.786 44.131 -B13 C2B C2B C CR15 0 38.138 132.062 44.755 -B13 N3B N3B N NRD5 0 37.974 131.986 46.054 -B13 C9B C9B C CR56 0 36.820 132.711 46.327 -B13 C4B C4B C CR16 0 36.169 132.969 47.536 -B13 C5B C5B C CR6 0 35.022 133.732 47.506 -B13 O5B O5B O OH1 0 34.402 133.972 48.705 -B13 C6B C6B C CR16 0 34.518 134.236 46.297 -B13 C7B C7B C CR16 0 35.151 133.987 45.101 -B13 C8B C8B C CR56 0 36.312 133.217 45.123 -B13 C2R C2R C CH1 0 36.392 131.974 41.872 -B13 O7R O7R O OH1 0 35.545 131.140 42.640 -B13 O3 O3 O O2 0 38.412 128.290 40.472 -B13 C2P C2P C CH1 0 39.819 127.926 40.538 -B13 C3P C3P C CH3 0 40.622 128.960 39.779 -B13 C1P C1P C CH2 0 39.938 126.498 40.009 -B13 N59 N59 N NH1 0 39.095 125.525 40.701 -B13 C57 C57 C C 0 39.454 124.291 41.103 -B13 O58 O58 O O 0 40.565 123.801 40.854 -B13 C56 C56 C CH2 0 38.460 123.489 41.916 -B13 C55 C55 C CH2 0 37.454 122.687 41.068 -B13 C17 C17 C CT 0 36.037 122.392 41.650 -B13 C54 C54 C CH3 0 35.399 121.245 40.810 -B13 C18 C18 C CH1 0 35.144 123.704 41.671 -B13 C60 C60 C CH2 0 34.269 124.020 40.423 -B13 C61 C61 C C 0 34.125 125.472 39.981 -B13 N62 N62 N NH2 0 35.222 126.119 39.589 -B13 O63 O63 O O 0 33.010 126.002 39.932 -B13 C19 C19 C CH1 0 34.423 123.669 43.056 -B13 C1 C1 C CT 0 34.243 124.925 43.947 -B13 C2 C2 C CT 0 32.955 125.940 43.819 -B13 C3 C3 C CH1 0 32.473 126.084 45.321 -B13 C4 C4 C CR5 0 32.858 124.712 45.858 -B13 C5 C5 C C 0 32.281 123.935 46.834 -B13 C35 C35 C CH3 0 30.805 123.568 46.723 -B13 C30 C30 C CH2 0 32.965 127.214 46.280 -B13 C31 C31 C CH2 0 32.043 128.433 46.453 -B13 C32 C32 C C 0 32.761 129.768 46.532 -B13 N33 N33 N NH2 0 32.934 130.462 45.413 -B13 O34 O34 O O 0 33.163 130.181 47.625 -B13 C26 C26 C CH2 0 31.736 125.340 43.010 -B13 C27 C27 C C 0 30.531 126.222 42.697 -B13 N29 N29 N NH2 0 30.417 126.756 41.480 -B13 O28 O28 O O 0 29.655 126.400 43.551 -B13 C25 C25 C CH3 0 33.347 127.274 43.142 -B13 C20 C20 C CH3 0 35.608 125.513 44.345 -B13 N21 N21 N NRD5 0 33.886 124.249 45.218 -B13 N24 N24 N NRD5 -1 35.207 122.655 43.811 -B13 C16 C16 C CR5 0 36.070 121.951 43.135 -B13 C15 C15 C C 0 36.799 120.983 43.883 -B13 C53 C53 C CH3 0 37.052 119.591 43.311 -B13 C14 C14 C CR5 0 37.223 121.228 45.189 -B13 N23 N23 N NRD5 0 36.401 121.759 46.124 -B13 C13 C13 C CH1 0 38.579 120.927 45.833 -B13 C48 C48 C CH2 0 39.569 122.061 45.448 -B13 C49 C49 C CH2 0 40.984 121.615 45.043 -B13 C50 C50 C C 0 42.090 122.564 45.466 -B13 N52 N52 N NH2 0 42.648 122.389 46.659 -B13 O51 O51 O O 0 42.448 123.467 44.702 -B13 C12 C12 C CT 0 38.158 120.601 47.302 -B13 C46 C46 C CH3 0 37.943 119.081 47.491 -B13 C47 C47 C CH3 0 39.107 121.104 48.417 -B13 C11 C11 C CR5 0 36.801 121.316 47.347 -B13 C10 C10 C C1 0 36.015 121.531 48.483 -B13 C9 C9 C CR5 0 34.916 122.370 48.566 -B13 N22 N22 N NRD5 0 34.259 122.783 47.466 -B13 C8 C8 C CH1 0 34.351 122.986 49.838 -B13 C41 C41 C CH2 0 35.298 124.116 50.338 -B13 C42 C42 C CH2 0 36.412 123.681 51.301 -B13 C43 C43 C C 0 37.163 124.844 51.921 -B13 N45 N45 N NH2 0 36.789 125.277 53.119 -B13 O44 O44 O O 0 38.100 125.362 51.303 -B13 C7 C7 C CT 0 32.888 123.313 49.355 -B13 C6 C6 C CR5 0 33.081 123.375 47.826 -B13 C36 C36 C CH3 0 32.303 124.645 49.879 -B13 C37 C37 C CH2 0 31.941 122.115 49.743 -B13 C38 C38 C C 0 31.733 121.744 51.205 -B13 O39 O39 O O 0 30.919 122.381 51.884 -B13 N40 N40 N NH2 0 32.415 120.723 51.724 -B13 H3R H3R H H 0 37.331 130.885 40.369 -B13 H4R H4R H H 0 39.555 131.783 41.521 -B13 H1 H1 H H 0 39.143 132.159 39.190 -B13 H5R H5R H H 0 39.850 133.361 39.925 -B13 HO8R HO8R H H 0 38.199 134.059 38.673 -B13 H1R H1R H H 0 36.560 133.911 42.578 -B13 H2B H2B H H 0 38.846 131.660 44.289 -B13 H4B H4B H H 0 36.510 132.628 48.353 -B13 HO5B HO5B H H 0 33.699 134.453 48.591 -B13 H6B H6B H H 0 33.733 134.754 46.303 -B13 H7B H7B H H 0 34.804 134.330 44.297 -B13 H2R H2R H H 0 35.884 132.390 41.129 -B13 HO7R HO7R H H 0 34.835 131.543 42.842 -B13 H2P H2P H H 0 40.125 127.908 41.484 -B13 H3P1 H3P1 H H 0 41.566 128.729 39.812 -B13 H3P2 H3P2 H H 0 40.489 129.833 40.184 -B13 H3P3 H3P3 H H 0 40.327 128.986 38.852 -B13 H1P1 H1P1 H H 0 40.880 126.216 40.082 -B13 H1P2 H1P2 H H 0 39.696 126.493 39.052 -B13 HN59 HN59 H H 0 38.268 125.760 40.879 -B13 H561 H561 H H 0 37.983 124.088 42.507 -B13 H562 H562 H H 0 38.951 122.870 42.471 -B13 H551 H551 H H 0 37.882 121.832 40.859 -B13 H552 H552 H H 0 37.341 123.159 40.217 -B13 H541 H541 H H 0 34.498 121.056 41.139 -B13 H542 H542 H H 0 35.936 120.443 40.884 -B13 H543 H543 H H 0 35.356 121.491 39.869 -B13 H18 H18 H H 0 35.766 124.475 41.748 -B13 H601 H601 H H 0 33.374 123.661 40.574 -B13 H602 H602 H H 0 34.633 123.545 39.660 -B13 H621 H621 H H 0 35.164 126.962 39.318 -B13 H622 H622 H H 0 36.017 125.721 39.598 -B13 H19 H19 H H 0 33.525 123.293 42.903 -B13 H3 H3 H H 0 31.490 126.102 45.326 -B13 H351 H351 H H 0 30.458 123.848 45.862 -B13 H352 H352 H H 0 30.310 124.011 47.430 -B13 H353 H353 H H 0 30.705 122.608 46.813 -B13 H301 H301 H H 0 33.843 127.531 45.974 -B13 H302 H302 H H 0 33.103 126.819 47.173 -B13 H311 H311 H H 0 31.530 128.314 47.266 -B13 H312 H312 H H 0 31.416 128.465 45.715 -B13 H331 H331 H H 0 33.350 131.246 45.449 -B13 H332 H332 H H 0 32.646 130.165 44.625 -B13 H261 H261 H H 0 31.401 124.543 43.494 -B13 H262 H262 H H 0 32.079 125.010 42.145 -B13 H291 H291 H H 0 29.713 127.260 41.282 -B13 H292 H292 H H 0 31.044 126.623 40.863 -B13 H251 H251 H H 0 32.599 127.897 43.171 -B13 H252 H252 H H 0 33.596 127.114 42.217 -B13 H253 H253 H H 0 34.100 127.680 43.604 -B13 H201 H201 H H 0 35.490 126.210 45.009 -B13 H202 H202 H H 0 36.044 125.901 43.563 -B13 H203 H203 H H 0 36.187 124.823 44.725 -B13 H531 H531 H H 0 36.264 119.282 42.839 -B13 H532 H532 H H 0 37.250 118.969 44.028 -B13 H533 H533 H H 0 37.805 119.625 42.700 -B13 H13 H13 H H 0 38.906 120.092 45.406 -B13 H481 H481 H H 0 39.644 122.692 46.197 -B13 H482 H482 H H 0 39.190 122.562 44.699 -B13 H491 H491 H H 0 41.012 121.522 44.080 -B13 H492 H492 H H 0 41.168 120.744 45.426 -B13 H521 H521 H H 0 43.297 122.935 46.918 -B13 H522 H522 H H 0 42.389 121.738 47.208 -B13 H461 H461 H H 0 38.794 118.609 47.386 -B13 H462 H462 H H 0 37.308 118.752 46.824 -B13 H463 H463 H H 0 37.584 118.906 48.384 -B13 H471 H471 H H 0 38.794 120.791 49.290 -B13 H472 H472 H H 0 39.118 122.080 48.420 -B13 H473 H473 H H 0 40.012 120.770 48.257 -B13 H10 H10 H H 0 36.311 121.147 49.292 -B13 H8 H8 H H 0 34.342 122.263 50.517 -B13 H411 H411 H H 0 34.770 124.802 50.796 -B13 H412 H412 H H 0 35.717 124.545 49.556 -B13 H421 H421 H H 0 37.041 123.125 50.819 -B13 H422 H422 H H 0 36.026 123.144 52.010 -B13 H451 H451 H H 0 37.225 125.957 53.489 -B13 H452 H452 H H 0 36.114 124.908 53.565 -B13 H361 H361 H H 0 32.333 124.658 50.856 -B13 H362 H362 H H 0 31.375 124.733 49.586 -B13 H363 H363 H H 0 32.818 125.395 49.526 -B13 H371 H371 H H 0 32.264 121.324 49.281 -B13 H372 H372 H H 0 31.064 122.303 49.375 -B13 H401 H401 H H 0 32.294 120.496 52.573 -B13 H402 H402 H H 0 32.997 120.267 51.229 +B13 CO CO CO CO 1.00 36.236 123.748 48.317 +B13 O5 O5 O O 0 34.028 127.651 38.590 +B13 P P P P 0 35.503 127.453 38.489 +B13 O4 O4 O OP -1 36.334 127.850 39.664 +B13 O2 O2 O O2 0 36.076 128.230 37.199 +B13 C3R C3R C CH1 0 35.463 128.141 35.912 +B13 C4R C4R C CH1 0 36.565 128.210 34.844 +B13 C5R C5R C CH2 0 36.502 127.193 33.719 +B13 O8R O8R O OH1 0 35.387 127.382 32.862 +B13 O6R O6R O O2 0 36.486 129.534 34.278 +B13 C1R C1R C CH1 0 35.366 130.275 34.764 +B13 N1B N1B N NR5 0 35.878 131.469 35.436 +B13 C2B C2B C CR15 0 36.659 131.515 36.545 +B13 N3B N3B N NRD5 0 36.972 132.734 36.913 +B13 C9B C9B C CR56 0 36.381 133.571 35.975 +B13 C4B C4B C CR16 0 36.389 134.964 35.862 +B13 C5B C5B C CR6 0 35.708 135.534 34.808 +B13 O5B O5B O OH1 0 35.732 136.902 34.716 +B13 C6B C6B C CR16 0 35.021 134.740 33.876 +B13 C7B C7B C CR16 0 35.005 133.370 33.980 +B13 C8B C8B C CR56 0 35.694 132.784 35.040 +B13 C2R C2R C CH1 0 34.511 129.311 35.587 +B13 O7R O7R O OH1 0 33.973 129.896 36.758 +B13 O3 O3 O O2 0 35.744 125.943 38.051 +B13 C2P C2P C CH1 0 37.004 125.243 38.251 +B13 C3P C3P C CH3 0 37.768 125.226 36.946 +B13 C1P C1P C CH2 0 36.654 123.866 38.800 +B13 N59 N59 N NH1 0 36.178 123.893 40.178 +B13 C57 C57 C C 0 36.952 123.834 41.277 +B13 O58 O58 O O 0 38.191 123.802 41.222 +B13 C56 C56 C CH2 0 36.269 123.790 42.626 +B13 C55 C55 C CH2 0 35.762 122.381 42.990 +B13 C17 C17 C CT 0 35.404 122.071 44.481 +B13 C54 C54 C CH3 0 35.273 120.524 44.645 +B13 C18 C18 C CH1 0 34.086 122.849 44.892 +B13 C60 C60 C CH2 0 32.725 122.315 44.352 +B13 C61 C61 C C 0 31.822 123.231 43.528 +B13 N62 N62 N NH2 0 32.340 123.895 42.494 +B13 O63 O63 O O 0 30.611 123.281 43.770 +B13 C19 C19 C CH1 0 34.258 123.051 46.428 +B13 C1 C1 C CT 0 33.595 124.205 47.222 +B13 C2 C2 C CT 0 32.072 124.032 47.804 +B13 C3 C3 C CH1 0 32.196 124.717 49.222 +B13 C4 C4 C CR5 0 33.648 124.416 49.603 +B13 C5 C5 C C 0 34.189 124.290 50.898 +B13 C35 C35 C CH3 0 33.237 123.932 52.040 +B13 C30 C30 C CH2 0 31.857 126.223 49.472 +B13 C31 C31 C CH2 0 30.480 126.522 50.088 +B13 C32 C32 C C 0 29.922 127.888 49.737 +B13 N33 N33 N NH2 0 29.103 127.991 48.696 +B13 O34 O34 O O 0 30.235 128.870 50.420 +B13 C26 C26 C CH2 0 31.606 122.543 48.074 +B13 C27 C27 C C 0 30.194 122.274 48.590 +B13 N29 N29 N NH2 0 29.224 122.003 47.717 +B13 O28 O28 O O 0 29.976 122.254 49.807 +B13 C25 C25 C CH3 0 31.024 124.678 46.872 +B13 C20 C20 C CH3 0 34.060 125.561 46.664 +B13 N21 N21 N NRD5 1 34.340 124.173 48.508 +B13 N24 N24 N NRD5 -1 35.744 123.110 46.533 +B13 C16 C16 C CR5 0 36.431 122.565 45.542 +B13 C15 C15 C C 0 37.880 122.495 45.636 +B13 C53 C53 C CH3 0 38.683 121.681 44.617 +B13 C14 C14 C CR5 0 38.636 123.188 46.626 +B13 N23 N23 N NRD5 1 38.093 123.673 47.792 +B13 C13 C13 C CH1 0 40.143 123.486 46.630 +B13 C48 C48 C CH2 0 40.401 124.685 45.670 +B13 C49 C49 C CH2 0 41.638 124.553 44.767 +B13 C50 C50 C C 0 42.166 125.862 44.208 +B13 N52 N52 N NH2 0 43.307 126.349 44.683 +B13 O51 O51 O O 0 41.533 126.443 43.318 +B13 C12 C12 C CT 0 40.480 123.530 48.150 +B13 C46 C46 C CH3 0 40.761 122.115 48.712 +B13 C47 C47 C CH3 0 41.655 124.454 48.556 +B13 C11 C11 C CR5 0 39.111 124.007 48.651 +B13 C10 C10 C C1 0 38.888 124.599 49.895 +B13 C9 C9 C CR5 0 37.701 124.851 50.555 +B13 N22 N22 N NRD5 1 36.478 124.479 50.121 +B13 C8 C8 C CH1 0 37.628 125.636 51.856 +B13 C41 C41 C CH2 0 37.758 127.153 51.525 +B13 C42 C42 C CH2 0 39.174 127.736 51.650 +B13 C43 C43 C C 0 39.271 129.188 51.222 +B13 N45 N45 N NH2 0 39.056 130.131 52.132 +B13 O44 O44 O O 0 39.547 129.462 50.049 +B13 C7 C7 C CT 0 36.298 125.038 52.441 +B13 C6 C6 C CR5 0 35.562 124.582 51.153 +B13 C36 C36 C CH3 0 35.486 126.054 53.281 +B13 C37 C37 C CH2 0 36.674 123.779 53.313 +B13 C38 C38 C C 0 37.229 123.969 54.717 +B13 O39 O39 O O 0 36.450 123.964 55.677 +B13 N40 N40 N NH2 0 38.543 124.099 54.894 +B13 H3R H3R H H 0 34.952 127.300 35.837 +B13 H4R H4R H H 0 37.444 128.115 35.290 +B13 H1 H1 H H 0 36.467 126.290 34.098 +B13 H5R H5R H H 0 37.324 127.256 33.192 +B13 HO8R HO8R H H 0 35.402 126.791 32.257 +B13 H1R H1R H H 0 34.837 130.556 33.971 +B13 H2B H2B H H 0 36.923 130.742 37.006 +B13 H4B H4B H H 0 36.855 135.498 36.491 +B13 HO5B HO5B H H 0 35.286 137.167 34.031 +B13 H6B H6B H H 0 34.562 135.154 33.166 +B13 H7B H7B H H 0 34.541 132.849 33.348 +B13 H2R H2R H H 0 33.782 128.956 35.017 +B13 HO7R HO7R H H 0 33.357 130.435 36.565 +B13 H2P H2P H H 0 37.549 125.702 38.944 +B13 H3P1 H3P1 H H 0 38.592 124.722 37.055 +B13 H3P2 H3P2 H H 0 37.981 126.137 36.685 +B13 H3P3 H3P3 H H 0 37.224 124.811 36.254 +B13 H1P1 H1P1 H H 0 37.449 123.284 38.750 +B13 H1P2 H1P2 H H 0 35.953 123.469 38.232 +B13 HN59 HN59 H H 0 35.312 123.955 40.303 +B13 H561 H561 H H 0 35.522 124.405 42.621 +B13 H562 H562 H H 0 36.892 124.094 43.300 +B13 H551 H551 H H 0 36.441 121.744 42.695 +B13 H552 H552 H H 0 34.971 122.208 42.441 +B13 H541 H541 H H 0 34.896 120.309 45.520 +B13 H542 H542 H H 0 36.147 120.111 44.575 +B13 H543 H543 H H 0 34.698 120.155 43.948 +B13 H18 H18 H H 0 34.173 123.770 44.530 +B13 H601 H601 H H 0 32.203 121.993 45.105 +B13 H602 H602 H H 0 32.897 121.538 43.796 +B13 H621 H621 H H 0 31.835 124.464 42.037 +B13 H622 H622 H H 0 33.172 123.752 42.227 +B13 H19 H19 H H 0 33.967 122.212 46.848 +B13 H3 H3 H H 0 31.646 124.197 49.843 +B13 H351 H351 H H 0 32.633 123.230 51.753 +B13 H352 H352 H H 0 32.724 124.717 52.291 +B13 H353 H353 H H 0 33.737 123.617 52.807 +B13 H301 H301 H H 0 31.929 126.714 48.624 +B13 H302 H302 H H 0 32.540 126.597 50.076 +B13 H311 H311 H H 0 30.555 126.459 51.052 +B13 H312 H312 H H 0 29.849 125.846 49.799 +B13 H331 H331 H H 0 28.767 128.785 48.486 +B13 H332 H332 H H 0 28.881 127.286 48.200 +B13 H261 H261 H H 0 32.239 122.130 48.713 +B13 H262 H262 H H 0 31.694 122.035 47.232 +B13 H291 H291 H H 0 28.401 121.840 48.005 +B13 H292 H292 H H 0 29.391 121.988 46.842 +B13 H251 H251 H H 0 30.168 124.752 47.333 +B13 H252 H252 H H 0 30.908 124.129 46.082 +B13 H253 H253 H H 0 31.308 125.567 46.601 +B13 H201 H201 H H 0 33.747 126.281 47.230 +B13 H202 H202 H H 0 33.698 125.696 45.768 +B13 H203 H203 H H 0 35.036 125.602 46.627 +B13 H531 H531 H H 0 38.106 121.092 44.114 +B13 H532 H532 H H 0 39.344 121.142 45.078 +B13 H533 H533 H H 0 39.132 122.285 44.004 +B13 H13 H13 H H 0 40.605 122.697 46.243 +B13 H481 H481 H H 0 40.483 125.511 46.196 +B13 H482 H482 H H 0 39.615 124.795 45.086 +B13 H491 H491 H H 0 41.412 123.974 44.024 +B13 H492 H492 H H 0 42.347 124.121 45.266 +B13 H521 H521 H H 0 43.621 127.111 44.354 +B13 H522 H522 H H 0 43.770 125.938 45.322 +B13 H461 H461 H H 0 41.569 121.747 48.299 +B13 H462 H462 H H 0 40.005 121.526 48.522 +B13 H463 H463 H H 0 40.888 122.163 49.681 +B13 H471 H471 H H 0 41.840 124.360 49.513 +B13 H472 H472 H H 0 41.420 125.382 48.373 +B13 H473 H473 H H 0 42.455 124.216 48.046 +B13 H10 H10 H H 0 39.655 124.857 50.378 +B13 H8 H8 H H 0 38.401 125.368 52.419 +B13 H411 H411 H H 0 37.176 127.669 52.118 +B13 H412 H412 H H 0 37.442 127.306 50.604 +B13 H421 H421 H H 0 39.780 127.212 51.106 +B13 H422 H422 H H 0 39.463 127.662 52.571 +B13 H451 H451 H H 0 39.112 130.984 51.894 +B13 H452 H452 H H 0 38.855 129.932 52.976 +B13 H361 H361 H H 0 36.078 126.522 53.903 +B13 H362 H362 H H 0 34.802 125.590 53.797 +B13 H363 H363 H H 0 35.054 126.700 52.690 +B13 H371 H371 H H 0 37.315 123.243 52.819 +B13 H372 H372 H H 0 35.878 123.235 53.396 +B13 H401 H401 H H 0 38.868 124.233 55.708 +B13 H402 H402 H H 0 39.101 124.035 54.206 loop_ _chem_comp_tree.comp_id @@ -579,10 +578,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B13 N21 CO SING n 1.87 0.05 1.87 0.05 -B13 N24 CO SING n 1.87 0.05 1.87 0.05 -B13 CO N23 SING n 1.87 0.05 1.87 0.05 -B13 CO N22 SING n 1.87 0.05 1.87 0.05 +B13 N21 CO SINGLE n 1.96 0.05 1.96 0.05 +B13 N24 CO SINGLE n 1.96 0.05 1.96 0.05 +B13 CO N23 SINGLE n 1.96 0.05 1.96 0.05 +B13 CO N22 SINGLE n 1.96 0.05 1.96 0.05 B13 O5 P DOUBLE n 1.491 0.0100 1.491 0.0100 B13 P O2 SINGLE n 1.607 0.0100 1.607 0.0100 B13 P O3 SINGLE n 1.584 0.0100 1.584 0.0100 @@ -771,344 +770,352 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B13 O5 P O2 109.493 3.00 -B13 O5 P O3 108.942 3.00 -B13 O5 P O4 118.304 1.50 -B13 O2 P O3 99.698 1.50 -B13 O2 P O4 109.493 3.00 -B13 O3 P O4 108.942 3.00 -B13 P O2 C3R 121.082 1.50 -B13 O2 C3R C4R 109.279 2.42 -B13 O2 C3R C2R 111.755 2.80 -B13 O2 C3R H3R 110.576 1.50 -B13 C4R C3R C2R 102.511 1.50 -B13 C4R C3R H3R 110.726 2.46 -B13 C2R C3R H3R 110.368 2.92 -B13 C3R C4R C5R 114.817 2.32 -B13 C3R C4R O6R 105.543 1.50 -B13 C3R C4R H4R 109.150 1.50 -B13 C5R C4R O6R 109.116 1.52 -B13 C5R C4R H4R 108.980 1.50 -B13 O6R C4R H4R 109.120 1.50 -B13 C4R C5R O8R 111.425 3.00 -B13 C4R C5R H1 109.295 2.17 -B13 C4R C5R H5R 109.295 2.17 -B13 O8R C5R H1 109.289 1.50 -B13 O8R C5R H5R 109.289 1.50 -B13 H1 C5R H5R 108.243 3.00 -B13 C5R O8R HO8R 109.004 3.00 -B13 C4R O6R C1R 109.502 2.85 -B13 O6R C1R N1B 108.593 1.50 -B13 O6R C1R C2R 106.114 1.65 -B13 O6R C1R H1R 109.833 2.53 -B13 N1B C1R C2R 113.836 2.21 -B13 N1B C1R H1R 109.130 1.50 -B13 C2R C1R H1R 109.222 1.50 -B13 C1R N1B C8B 126.742 3.00 -B13 C1R N1B C2B 126.845 3.00 -B13 C8B N1B C2B 106.414 1.50 -B13 N1B C2B N3B 112.636 1.50 -B13 N1B C2B H2B 122.941 3.00 -B13 N3B C2B H2B 124.423 1.50 -B13 C2B N3B C9B 105.259 1.50 -B13 N3B C9B C8B 109.271 3.00 -B13 N3B C9B C4B 130.580 3.00 -B13 C8B C9B C4B 120.149 1.50 -B13 C9B C4B C5B 117.822 1.50 -B13 C9B C4B H4B 120.886 1.50 -B13 C5B C4B H4B 121.293 1.50 -B13 C4B C5B C6B 121.476 1.50 -B13 C4B C5B O5B 120.224 3.00 -B13 C6B C5B O5B 118.300 3.00 -B13 C5B O5B HO5B 109.369 1.50 -B13 C5B C6B C7B 121.153 1.50 -B13 C5B C6B H6B 119.311 1.50 -B13 C7B C6B H6B 119.536 1.50 -B13 C6B C7B C8B 117.941 1.50 -B13 C6B C7B H7B 120.729 1.50 -B13 C8B C7B H7B 121.330 1.50 -B13 N1B C8B C9B 106.420 1.50 -B13 N1B C8B C7B 132.120 1.74 -B13 C9B C8B C7B 121.460 1.50 -B13 C3R C2R C1R 101.348 1.50 -B13 C3R C2R O7R 112.059 3.00 -B13 C3R C2R H2R 110.368 2.92 -B13 C1R C2R O7R 110.814 3.00 -B13 C1R C2R H2R 110.342 1.91 -B13 O7R C2R H2R 110.904 1.50 -B13 C2R O7R HO7R 109.217 3.00 -B13 P O3 C2P 120.743 1.50 -B13 O3 C2P C3P 109.010 1.50 -B13 O3 C2P C1P 108.543 3.00 -B13 O3 C2P H2P 109.940 1.50 -B13 C3P C2P C1P 112.612 3.00 -B13 C3P C2P H2P 109.577 1.50 -B13 C1P C2P H2P 108.403 3.00 -B13 C2P C3P H3P1 109.477 1.50 -B13 C2P C3P H3P2 109.477 1.50 -B13 C2P C3P H3P3 109.477 1.50 -B13 H3P1 C3P H3P2 109.425 1.50 -B13 H3P1 C3P H3P3 109.425 1.50 -B13 H3P2 C3P H3P3 109.425 1.50 -B13 C2P C1P N59 112.555 3.00 -B13 C2P C1P H1P1 108.903 1.50 -B13 C2P C1P H1P2 108.903 1.50 -B13 N59 C1P H1P1 108.796 1.50 -B13 N59 C1P H1P2 108.796 1.50 -B13 H1P1 C1P H1P2 108.043 1.50 -B13 C1P N59 C57 123.276 3.00 -B13 C1P N59 HN59 118.699 1.50 -B13 C57 N59 HN59 118.025 3.00 -B13 N59 C57 O58 122.032 1.50 -B13 N59 C57 C56 116.443 2.17 -B13 O58 C57 C56 121.526 2.07 -B13 C57 C56 C55 113.194 3.00 -B13 C57 C56 H561 109.407 1.50 -B13 C57 C56 H562 109.407 1.50 -B13 C55 C56 H561 109.494 1.50 -B13 C55 C56 H562 109.494 1.50 -B13 H561 C56 H562 107.930 1.50 -B13 C56 C55 C17 115.629 1.50 -B13 C56 C55 H551 108.376 1.50 -B13 C56 C55 H552 108.376 1.50 -B13 C17 C55 H551 108.531 1.50 -B13 C17 C55 H552 108.531 1.50 -B13 H551 C55 H552 107.571 1.50 -B13 C55 C17 C54 109.774 1.50 -B13 C55 C17 C18 110.822 1.50 -B13 C55 C17 C16 111.549 3.00 -B13 C54 C17 C18 111.996 1.50 -B13 C54 C17 C16 110.864 1.70 -B13 C18 C17 C16 103.889 3.00 -B13 C17 C54 H541 109.463 1.50 -B13 C17 C54 H542 109.463 1.50 -B13 C17 C54 H543 109.463 1.50 -B13 H541 C54 H542 109.332 1.58 -B13 H541 C54 H543 109.332 1.58 -B13 H542 C54 H543 109.332 1.58 -B13 C17 C18 C60 115.816 1.50 -B13 C17 C18 C19 104.595 3.00 -B13 C17 C18 H18 107.985 1.50 -B13 C60 C18 C19 114.226 3.00 -B13 C60 C18 H18 108.011 1.50 -B13 C19 C18 H18 107.700 2.40 -B13 C18 C60 C61 112.782 3.00 -B13 C18 C60 H601 108.983 1.50 -B13 C18 C60 H602 108.983 1.50 -B13 C61 C60 H601 108.950 1.50 -B13 C61 C60 H602 108.950 1.50 -B13 H601 C60 H602 107.658 1.50 -B13 C60 C61 N62 116.858 1.50 -B13 C60 C61 O63 120.779 1.50 -B13 N62 C61 O63 122.364 1.50 -B13 C61 N62 H621 119.975 1.50 -B13 C61 N62 H622 119.975 1.50 -B13 H621 N62 H622 120.050 3.00 -B13 C18 C19 N24 104.755 3.00 -B13 C18 C19 C1 114.334 3.00 -B13 C18 C19 H19 110.152 2.22 -B13 N24 C19 C1 108.813 3.00 -B13 N24 C19 H19 110.121 1.50 -B13 C1 C19 H19 108.123 1.50 -B13 C19 C1 C20 111.229 3.00 -B13 C19 C1 C2 114.334 3.00 -B13 C19 C1 N21 108.813 3.00 -B13 C20 C1 C2 113.530 3.00 -B13 C20 C1 N21 110.055 3.00 -B13 C2 C1 N21 104.755 3.00 -B13 C1 C2 C25 113.530 3.00 -B13 C1 C2 C26 113.530 3.00 -B13 C1 C2 C3 104.595 3.00 -B13 C25 C2 C26 110.191 1.50 -B13 C25 C2 C3 114.132 1.50 -B13 C26 C2 C3 107.144 1.50 -B13 C2 C3 C30 118.950 1.50 -B13 C2 C3 C4 103.889 3.00 -B13 C2 C3 H3 108.277 1.50 -B13 C30 C3 C4 111.549 3.00 -B13 C30 C3 H3 109.515 1.50 -B13 C4 C3 H3 111.033 3.00 -B13 C3 C4 N21 112.289 2.95 -B13 C3 C4 C5 124.518 3.00 -B13 N21 C4 C5 123.194 3.00 -B13 C4 C5 C6 122.150 3.00 -B13 C4 C5 C35 118.925 1.50 -B13 C6 C5 C35 118.925 1.50 -B13 C5 C35 H351 109.470 1.50 -B13 C5 C35 H352 109.470 1.50 -B13 C5 C35 H353 109.470 1.50 -B13 H351 C35 H352 109.470 1.50 -B13 H351 C35 H353 109.470 1.50 -B13 H352 C35 H353 109.470 1.50 -B13 C3 C30 C31 114.209 3.00 -B13 C3 C30 H301 108.813 1.50 -B13 C3 C30 H302 108.813 1.50 -B13 C31 C30 H301 108.703 1.50 -B13 C31 C30 H302 108.703 1.50 -B13 H301 C30 H302 107.711 1.50 -B13 C30 C31 C32 113.468 3.00 -B13 C30 C31 H311 108.869 1.50 -B13 C30 C31 H312 108.869 1.50 -B13 C32 C31 H311 108.867 1.50 -B13 C32 C31 H312 108.867 1.50 -B13 H311 C31 H312 107.930 1.50 -B13 C31 C32 N33 117.063 2.62 -B13 C31 C32 O34 120.408 1.50 -B13 N33 C32 O34 122.527 1.50 -B13 C32 N33 H331 119.917 2.87 -B13 C32 N33 H332 119.917 2.87 -B13 H331 N33 H332 120.165 3.00 -B13 C2 C26 C27 115.051 1.50 -B13 C2 C26 H261 108.507 1.50 -B13 C2 C26 H262 108.507 1.50 -B13 C27 C26 H261 108.462 1.50 -B13 C27 C26 H262 108.462 1.50 -B13 H261 C26 H262 107.490 1.50 -B13 C26 C27 N29 116.762 3.00 -B13 C26 C27 O28 121.175 2.80 -B13 N29 C27 O28 122.063 1.50 -B13 C27 N29 H291 119.975 1.50 -B13 C27 N29 H292 119.975 1.50 -B13 H291 N29 H292 120.050 3.00 -B13 C2 C25 H251 109.469 1.50 -B13 C2 C25 H252 109.469 1.50 -B13 C2 C25 H253 109.469 1.50 -B13 H251 C25 H252 109.332 1.58 -B13 H251 C25 H253 109.332 1.58 -B13 H252 C25 H253 109.332 1.58 -B13 C1 C20 H201 109.484 1.50 -B13 C1 C20 H202 109.484 1.50 -B13 C1 C20 H203 109.484 1.50 -B13 H201 C20 H202 109.496 2.13 -B13 H201 C20 H203 109.496 2.13 -B13 H202 C20 H203 109.496 2.13 -B13 C1 N21 C4 108.128 3.00 -B13 C19 N24 C16 108.128 3.00 -B13 C17 C16 N24 112.289 2.95 -B13 C17 C16 C15 124.518 3.00 -B13 N24 C16 C15 123.194 3.00 -B13 C16 C15 C53 118.925 1.50 -B13 C16 C15 C14 122.150 3.00 -B13 C53 C15 C14 118.925 1.50 -B13 C15 C53 H531 109.470 1.50 -B13 C15 C53 H532 109.470 1.50 -B13 C15 C53 H533 109.470 1.50 -B13 H531 C53 H532 109.470 1.50 -B13 H531 C53 H533 109.470 1.50 -B13 H532 C53 H533 109.470 1.50 -B13 C15 C14 C13 124.895 3.00 -B13 C15 C14 N23 123.272 1.50 -B13 C13 C14 N23 111.833 1.78 -B13 C14 N23 C11 108.742 1.50 -B13 C14 C13 C48 111.549 3.00 -B13 C14 C13 C12 103.889 3.00 -B13 C14 C13 H13 111.033 3.00 -B13 C48 C13 C12 115.886 3.00 -B13 C48 C13 H13 109.515 1.50 -B13 C12 C13 H13 110.273 1.50 -B13 C13 C48 C49 114.209 3.00 -B13 C13 C48 H481 108.813 1.50 -B13 C13 C48 H482 108.813 1.50 -B13 C49 C48 H481 108.703 1.50 -B13 C49 C48 H482 108.703 1.50 -B13 H481 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C46 H462 109.464 1.50 +B13 C12 C46 H463 109.464 1.50 +B13 H461 C46 H462 109.332 1.58 +B13 H461 C46 H463 109.332 1.58 +B13 H462 C46 H463 109.332 1.58 +B13 C12 C47 H471 109.464 1.50 +B13 C12 C47 H472 109.464 1.50 +B13 C12 C47 H473 109.464 1.50 +B13 H471 C47 H472 109.332 1.58 +B13 H471 C47 H473 109.332 1.58 +B13 H472 C47 H473 109.332 1.58 +B13 N23 C11 C12 113.814 1.50 +B13 N23 C11 C10 123.534 3.00 +B13 C12 C11 C10 122.652 2.57 +B13 C11 C10 C9 124.283 3.00 +B13 C11 C10 H10 117.859 2.75 +B13 C9 C10 H10 117.859 2.75 +B13 C10 C9 N22 123.425 3.00 +B13 C10 C9 C8 123.392 3.00 +B13 N22 C9 C8 113.183 1.78 +B13 C9 N22 C6 108.742 1.50 +B13 C9 C8 C41 111.549 3.00 +B13 C9 C8 C7 103.889 3.00 +B13 C9 C8 H8 111.033 3.00 +B13 C41 C8 C7 114.479 1.67 +B13 C41 C8 H8 109.515 1.50 +B13 C7 C8 H8 110.439 1.50 +B13 C8 C41 C42 114.209 3.00 +B13 C8 C41 H411 108.813 1.50 +B13 C8 C41 H412 108.813 1.50 +B13 C42 C41 H411 108.703 1.50 +B13 C42 C41 H412 108.703 1.50 +B13 H411 C41 H412 107.711 1.50 +B13 C41 C42 C43 113.468 3.00 +B13 C41 C42 H421 108.869 1.50 +B13 C41 C42 H422 108.869 1.50 +B13 C43 C42 H421 108.867 1.50 +B13 C43 C42 H422 108.867 1.50 +B13 H421 C42 H422 107.930 1.50 +B13 C42 C43 O44 120.409 1.50 +B13 C42 C43 N45 117.063 2.62 +B13 O44 C43 N45 122.527 1.50 +B13 C43 N45 H451 119.917 2.87 +B13 C43 N45 H452 119.917 2.87 +B13 H451 N45 H452 120.165 3.00 +B13 C8 C7 C6 103.889 3.00 +B13 C8 C7 C37 106.147 3.00 +B13 C8 C7 C36 111.605 1.50 +B13 C6 C7 C37 111.549 3.00 +B13 C6 C7 C36 110.864 1.70 +B13 C37 C7 C36 110.778 1.50 +B13 C5 C6 N22 123.098 1.50 +B13 C5 C6 C7 124.721 3.00 +B13 N22 C6 C7 112.181 1.50 +B13 C7 C36 H361 109.463 1.50 +B13 C7 C36 H362 109.463 1.50 +B13 C7 C36 H363 109.463 1.50 +B13 H361 C36 H362 109.332 1.58 +B13 H361 C36 H363 109.332 1.58 +B13 H362 C36 H363 109.332 1.58 +B13 C7 C37 C38 115.438 2.39 +B13 C7 C37 H371 108.418 1.50 +B13 C7 C37 H372 108.418 1.50 +B13 C38 C37 H371 108.462 1.50 +B13 C38 C37 H372 108.462 1.50 +B13 H371 C37 H372 107.490 1.50 +B13 C37 C38 N40 116.762 3.00 +B13 C37 C38 O39 121.175 2.80 +B13 N40 C38 O39 122.063 1.50 +B13 C38 N40 H401 119.975 1.50 +B13 C38 N40 H402 119.975 1.50 +B13 H401 N40 H402 120.050 3.00 +B13 N21 CO N24 89.12 6.27 +B13 N21 CO N23 165.51 10.31 +B13 N21 CO N22 89.12 6.27 +B13 N24 CO N23 89.12 6.27 +B13 N24 CO N22 165.51 10.31 +B13 N23 CO N22 89.12 6.27 loop_ _chem_comp_tor.comp_id @@ -1120,114 +1127,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B13 const_39 N3B C2B N1B C8B 0.000 0.0 1 -B13 const_42 H2B C2B N1B C1R 0.000 0.0 1 -B13 const_sp2_sp2_7 C9B C8B N1B C2B 0.000 0.0 1 -B13 const_10 C7B C8B N1B C1R 0.000 0.0 1 -B13 const_17 N1B C2B N3B C9B 0.000 0.0 1 -B13 const_15 C8B C9B N3B C2B 0.000 0.0 1 -B13 const_43 C5B C4B C9B C8B 0.000 0.0 1 -B13 const_46 H4B C4B C9B N3B 0.000 0.0 1 -B13 const_11 N1B C8B C9B N3B 0.000 0.0 1 -B13 const_14 C7B C8B C9B C4B 0.000 0.0 1 -B13 const_31 C9B C4B C5B C6B 0.000 0.0 1 -B13 const_34 H4B C4B C5B O5B 0.000 0.0 1 -B13 sp2_sp2_47 C4B C5B O5B HO5B 180.000 5.0 2 -B13 const_27 C4B C5B C6B C7B 0.000 0.0 1 -B13 const_30 O5B C5B C6B H6B 0.000 0.0 1 -B13 const_23 C5B C6B C7B C8B 0.000 0.0 1 -B13 const_26 H6B C6B C7B H7B 0.000 0.0 1 -B13 const_19 C6B C7B C8B C9B 0.000 0.0 1 -B13 const_22 H7B C7B C8B N1B 0.000 0.0 1 -B13 sp3_sp3_84 C2P O3 P O5 60.000 10.0 3 -B13 sp3_sp3_81 C3R O2 P O5 60.000 10.0 3 -B13 sp3_sp3_109 C3R C2R O7R HO7R 180.000 10.0 3 -B13 sp3_sp3_112 C3P C2P O3 P 180.000 10.0 3 -B13 sp3_sp3_115 O3 C2P C3P H3P1 180.000 10.0 3 -B13 sp3_sp3_124 N59 C1P C2P O3 180.000 10.0 3 -B13 sp2_sp3_35 C57 N59 C1P C2P 120.000 20.0 6 -B13 sp2_sp2_49 C56 C57 N59 C1P 180.000 5.0 2 -B13 sp2_sp2_52 O58 C57 N59 HN59 180.000 5.0 2 -B13 sp2_sp3_41 N59 C57 C56 C55 120.000 20.0 6 -B13 sp3_sp3_133 C17 C55 C56 C57 180.000 10.0 3 -B13 sp3_sp3_142 C54 C17 C55 C56 180.000 10.0 3 -B13 sp3_sp3_151 C55 C17 C54 H541 180.000 10.0 3 -B13 sp3_sp3_14 C55 C17 C18 C60 60.000 10.0 3 -B13 sp2_sp3_50 C15 C16 C17 C55 -60.000 20.0 6 -B13 sp3_sp3_160 C17 C18 C60 C61 180.000 10.0 3 -B13 sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -B13 sp2_sp3_53 N62 C61 C60 C18 120.000 20.0 6 -B13 sp2_sp2_53 C60 C61 N62 H621 180.000 5.0 2 -B13 sp2_sp2_56 O63 C61 N62 H622 180.000 5.0 2 -B13 sp3_sp3_169 C20 C1 C19 C18 180.000 10.0 3 -B13 sp2_sp3_13 C16 N24 C19 C18 0.000 20.0 6 -B13 sp3_sp3_35 C20 C1 C2 C25 -60.000 10.0 3 -B13 sp3_sp3_178 C19 C1 C20 H201 180.000 10.0 3 -B13 sp2_sp3_60 C4 N21 C1 C20 -120.000 20.0 6 -B13 sp3_sp3_85 C4R C3R O2 P 180.000 10.0 3 -B13 sp3_sp3_41 C25 C2 C3 C30 -60.000 10.0 3 -B13 sp3_sp3_199 C25 C2 C26 C27 60.000 10.0 3 -B13 sp3_sp3_190 C26 C2 C25 H251 60.000 10.0 3 -B13 sp2_sp3_20 C5 C4 C3 C30 -60.000 20.0 6 -B13 sp3_sp3_205 C2 C3 C30 C31 180.000 10.0 3 -B13 sp2_sp2_57 C3 C4 C5 C6 180.000 5.0 2 -B13 sp2_sp2_60 N21 C4 C5 C35 180.000 5.0 2 -B13 sp2_sp2_5 C3 C4 N21 C1 0.000 5.0 1 -B13 sp2_sp3_61 C4 C5 C35 H351 0.000 20.0 6 -B13 sp2_sp2_61 C35 C5 C6 C7 180.000 5.0 2 -B13 sp2_sp2_64 C4 C5 C6 N22 180.000 5.0 2 -B13 sp3_sp3_214 C3 C30 C31 C32 180.000 10.0 3 -B13 sp2_sp3_68 N33 C32 C31 C30 120.000 20.0 6 -B13 sp2_sp2_65 C31 C32 N33 H331 180.000 5.0 2 -B13 sp2_sp2_68 O34 C32 N33 H332 180.000 5.0 2 -B13 sp3_sp3_92 O7R C2R C3R O2 180.000 10.0 3 -B13 sp3_sp3_50 O2 C3R C4R C5R 60.000 10.0 3 -B13 sp2_sp3_74 N29 C27 C26 C2 120.000 20.0 6 -B13 sp2_sp2_69 C26 C27 N29 H291 180.000 5.0 2 -B13 sp2_sp2_72 O28 C27 N29 H292 180.000 5.0 2 -B13 sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -B13 sp2_sp2_73 C14 C15 C16 C17 180.000 5.0 2 -B13 sp2_sp2_76 C53 C15 C16 N24 180.000 5.0 2 -B13 sp2_sp3_79 C16 C15 C53 H531 0.000 20.0 6 -B13 sp2_sp2_77 C13 C14 C15 C16 180.000 5.0 2 -B13 sp2_sp2_80 N23 C14 C15 C53 180.000 5.0 2 -B13 sp3_sp3_97 C3R C4R C5R O8R 180.000 10.0 3 -B13 sp3_sp3_56 C5R C4R O6R C1R 180.000 10.0 3 -B13 sp2_sp2_81 C13 C14 N23 C11 0.000 5.0 1 -B13 sp2_sp3_5 C15 C14 C13 C48 -60.000 20.0 6 -B13 sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 -B13 sp3_sp3_223 C14 C13 C48 C49 180.000 10.0 3 -B13 sp3_sp3_5 C47 C12 C13 C48 -60.000 10.0 3 -B13 sp3_sp3_232 C13 C48 C49 C50 180.000 10.0 3 -B13 sp2_sp3_86 O51 C50 C49 C48 120.000 20.0 6 -B13 sp2_sp2_83 C49 C50 N52 H521 180.000 5.0 2 -B13 sp2_sp2_86 O51 C50 N52 H522 180.000 5.0 2 -B13 sp3_sp3_256 C47 C12 C46 H461 -60.000 10.0 3 -B13 sp3_sp3_247 C46 C12 C47 H471 -60.000 10.0 3 -B13 sp2_sp3_12 C10 C11 C12 C47 60.000 20.0 6 -B13 sp3_sp3_106 C4R C5R O8R HO8R 180.000 10.0 3 -B13 sp2_sp2_87 C9 C10 C11 C12 180.000 5.0 2 -B13 sp2_sp2_90 H10 C10 C11 N23 180.000 5.0 2 -B13 sp2_sp2_91 C11 C10 C9 C8 180.000 5.0 2 -B13 sp2_sp2_94 H10 C10 C9 N22 180.000 5.0 2 -B13 sp2_sp2_35 C8 C9 N22 C6 0.000 5.0 1 -B13 sp2_sp3_95 C10 C9 C8 C41 -60.000 20.0 6 -B13 sp2_sp2_37 C7 C6 N22 C9 0.000 5.0 1 -B13 sp3_sp3_259 C42 C41 C8 C9 180.000 10.0 3 -B13 sp3_sp3_74 C37 C7 C8 C41 -60.000 10.0 3 -B13 sp3_sp3_268 C8 C41 C42 C43 180.000 10.0 3 -B13 sp2_sp3_98 O44 C43 C42 C41 120.000 20.0 6 -B13 sp2_sp2_95 C42 C43 N45 H451 180.000 5.0 2 -B13 sp2_sp2_98 O44 C43 N45 H452 180.000 5.0 2 -B13 sp2_sp3_26 C5 C6 C7 C37 -60.000 20.0 6 -B13 sp3_sp3_288 H361 C36 C7 C37 60.000 10.0 3 -B13 sp3_sp3_279 C38 C37 C7 C36 60.000 10.0 3 -B13 sp2_sp3_104 N40 C38 C37 C7 120.000 20.0 6 -B13 sp2_sp2_99 C37 C38 N40 H401 180.000 5.0 2 -B13 sp2_sp2_102 O39 C38 N40 H402 180.000 5.0 2 -B13 sp3_sp3_59 N1B C1R O6R C4R -60.000 10.0 3 -B13 sp2_sp3_28 C8B N1B C1R O6R 150.000 20.0 6 -B13 sp3_sp3_62 O6R C1R C2R O7R 60.000 10.0 3 +B13 const_0 N3B C2B N1B C1R 180.000 0.0 1 +B13 const_1 C9B C8B N1B C1R 180.000 0.0 1 +B13 const_2 N1B C2B N3B C9B 0.000 0.0 1 +B13 const_3 C8B C9B N3B C2B 0.000 0.0 1 +B13 const_4 C5B C4B C9B N3B 180.000 0.0 1 +B13 const_5 N1B C8B C9B N3B 0.000 0.0 1 +B13 const_6 C9B C4B C5B O5B 180.000 0.0 1 +B13 sp2_sp2_1 C4B C5B O5B HO5B 180.000 5.0 2 +B13 const_7 O5B C5B C6B C7B 180.000 0.0 1 +B13 const_8 C5B C6B C7B C8B 0.000 0.0 1 +B13 const_9 C6B C7B C8B N1B 180.000 0.0 1 +B13 sp3_sp3_1 C2P O3 P O5 60.000 10.0 3 +B13 sp3_sp3_2 C3R O2 P O5 60.000 10.0 3 +B13 sp3_sp3_3 C3R C2R O7R HO7R 180.000 10.0 3 +B13 sp3_sp3_4 C3P C2P O3 P 180.000 10.0 3 +B13 sp3_sp3_5 O3 C2P C3P H3P1 180.000 10.0 3 +B13 sp3_sp3_6 N59 C1P C2P O3 180.000 10.0 3 +B13 sp2_sp3_1 C57 N59 C1P C2P 120.000 20.0 6 +B13 sp2_sp2_2 O58 C57 N59 C1P 0.000 5.0 2 +B13 sp2_sp3_2 N59 C57 C56 C55 120.000 20.0 6 +B13 sp3_sp3_7 C17 C55 C56 C57 180.000 10.0 3 +B13 sp3_sp3_8 C54 C17 C55 C56 180.000 10.0 3 +B13 sp3_sp3_9 C55 C17 C54 H541 180.000 10.0 3 +B13 sp3_sp3_10 C55 C17 C18 C60 60.000 10.0 3 +B13 sp2_sp3_3 C15 C16 C17 C55 -60.000 20.0 6 +B13 sp3_sp3_11 C17 C18 C60 C61 180.000 10.0 3 +B13 sp3_sp3_12 C60 C18 C19 N24 180.000 10.0 3 +B13 sp2_sp3_4 N62 C61 C60 C18 120.000 20.0 6 +B13 sp2_sp2_3 C60 C61 N62 H621 180.000 5.0 2 +B13 sp3_sp3_13 C20 C1 C19 C18 180.000 10.0 3 +B13 sp2_sp3_5 C16 N24 C19 C18 0.000 20.0 6 +B13 sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +B13 sp3_sp3_15 C19 C1 C20 H201 180.000 10.0 3 +B13 sp2_sp3_6 C4 N21 C1 C20 -120.000 20.0 6 +B13 sp3_sp3_16 C4R C3R O2 P 180.000 10.0 3 +B13 sp3_sp3_17 C25 C2 C3 C30 -60.000 10.0 3 +B13 sp3_sp3_18 C25 C2 C26 C27 60.000 10.0 3 +B13 sp3_sp3_19 C26 C2 C25 H251 60.000 10.0 3 +B13 sp2_sp3_7 C5 C4 C3 C30 -60.000 20.0 6 +B13 sp3_sp3_20 C2 C3 C30 C31 180.000 10.0 3 +B13 sp2_sp2_4 C3 C4 C5 C35 0.000 5.0 2 +B13 sp2_sp2_5 C5 C4 N21 C1 180.000 5.0 1 +B13 sp2_sp3_8 C4 C5 C35 H351 0.000 20.0 6 +B13 sp2_sp2_6 C35 C5 C6 N22 0.000 5.0 2 +B13 sp3_sp3_21 C3 C30 C31 C32 180.000 10.0 3 +B13 sp2_sp3_9 N33 C32 C31 C30 120.000 20.0 6 +B13 sp2_sp2_7 C31 C32 N33 H331 180.000 5.0 2 +B13 sp3_sp3_22 O7R C2R C3R O2 180.000 10.0 3 +B13 sp3_sp3_23 O2 C3R C4R C5R 60.000 10.0 3 +B13 sp2_sp3_10 N29 C27 C26 C2 120.000 20.0 6 +B13 sp2_sp2_8 C26 C27 N29 H291 180.000 5.0 2 +B13 sp2_sp2_9 C15 C16 N24 C19 180.000 5.0 1 +B13 sp2_sp2_10 C53 C15 C16 C17 0.000 5.0 2 +B13 sp2_sp3_11 C16 C15 C53 H531 0.000 20.0 6 +B13 sp2_sp2_11 C13 C14 C15 C53 0.000 5.0 2 +B13 sp3_sp3_24 C3R C4R C5R O8R 180.000 10.0 3 +B13 sp3_sp3_25 C5R C4R O6R C1R 180.000 10.0 3 +B13 sp2_sp2_12 C15 C14 N23 C11 180.000 5.0 1 +B13 sp2_sp3_12 C15 C14 C13 C48 -60.000 20.0 6 +B13 sp2_sp2_13 C10 C11 N23 C14 180.000 5.0 1 +B13 sp3_sp3_26 C14 C13 C48 C49 180.000 10.0 3 +B13 sp3_sp3_27 C47 C12 C13 C48 -60.000 10.0 3 +B13 sp3_sp3_28 C13 C48 C49 C50 180.000 10.0 3 +B13 sp2_sp3_13 O51 C50 C49 C48 120.000 20.0 6 +B13 sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +B13 sp3_sp3_29 C47 C12 C46 H461 -60.000 10.0 3 +B13 sp3_sp3_30 C46 C12 C47 H471 -60.000 10.0 3 +B13 sp2_sp3_14 C10 C11 C12 C47 60.000 20.0 6 +B13 sp3_sp3_31 C4R C5R O8R HO8R 180.000 10.0 3 +B13 sp2_sp2_15 C9 C10 C11 N23 0.000 5.0 2 +B13 sp2_sp2_16 C11 C10 C9 N22 0.000 5.0 2 +B13 sp2_sp2_17 C10 C9 N22 C6 180.000 5.0 1 +B13 sp2_sp3_15 C10 C9 C8 C41 -60.000 20.0 6 +B13 sp2_sp2_18 C5 C6 N22 C9 180.000 5.0 1 +B13 sp3_sp3_32 C42 C41 C8 C9 180.000 10.0 3 +B13 sp3_sp3_33 C37 C7 C8 C41 -60.000 10.0 3 +B13 sp3_sp3_34 C8 C41 C42 C43 180.000 10.0 3 +B13 sp2_sp3_16 O44 C43 C42 C41 120.000 20.0 6 +B13 sp2_sp2_19 C42 C43 N45 H451 180.000 5.0 2 +B13 sp2_sp3_17 C5 C6 C7 C37 -60.000 20.0 6 +B13 sp3_sp3_35 H361 C36 C7 C37 60.000 10.0 3 +B13 sp3_sp3_36 C38 C37 C7 C36 60.000 10.0 3 +B13 sp2_sp3_18 N40 C38 C37 C7 120.000 20.0 6 +B13 sp2_sp2_20 C37 C38 N40 H401 180.000 5.0 2 +B13 sp3_sp3_37 N1B C1R O6R C4R -60.000 10.0 3 +B13 sp2_sp3_19 C8B N1B C1R O6R 150.000 20.0 6 +B13 sp3_sp3_38 O6R C1R C2R O7R 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1250,15 +1236,31 @@ B13 chir_10 C1 N21 C19 C2 negative B13 chir_11 C2 C1 C3 C26 positive B13 chir_12 C3 C4 C2 C30 positive B13 chir_13 C13 C14 C12 C48 positive -B13 chir_14 C8 C9 C7 C41 positive -B13 chir_15 C7 C6 C8 C37 positive -B13 chir_16 C12 C11 C13 C47 both +B13 chir_14 C12 C11 C13 C47 both +B13 chir_15 C8 C9 C7 C41 positive +B13 chir_16 C7 C6 C8 C37 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +B13 plan-26 CO 0.060 +B13 plan-26 N21 0.060 +B13 plan-26 C1 0.060 +B13 plan-26 C4 0.060 +B13 plan-27 CO 0.060 +B13 plan-27 N24 0.060 +B13 plan-27 C19 0.060 +B13 plan-27 C16 0.060 +B13 plan-28 CO 0.060 +B13 plan-28 N23 0.060 +B13 plan-28 C14 0.060 +B13 plan-28 C11 0.060 +B13 plan-29 CO 0.060 +B13 plan-29 N22 0.060 +B13 plan-29 C9 0.060 +B13 plan-29 C6 0.060 B13 plan-1 C1R 0.020 B13 plan-1 C2B 0.020 B13 plan-1 C4B 0.020 @@ -1420,14 +1422,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B13 acedrg 290 "dictionary generator" -B13 acedrg_database 12 "data source" -B13 rdkit 2019.09.1 "Chemoinformatics tool" -B13 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B13 servalcat 0.4.62 'optimization tool' +B13 acedrg 312 'dictionary generator' +B13 'acedrg_database' 12 'data source' +B13 rdkit 2019.09.1 'Chemoinformatics tool' +B13 servalcat 0.4.93 'optimization tool' +B13 metalCoord 0.1.68 'metal coordination analysis' diff --git a/b/B15.cif b/b/B15.cif index d97441923c..07762296b1 100644 --- a/b/B15.cif +++ b/b/B15.cif @@ -20,59 +20,59 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B15 CU CU CU CU 2.00 -24.777 2.874 -2.450 -B15 C1 C1 C CR6 0 -26.283 -2.144 1.005 -B15 C2 C2 C CR16 0 -25.425 -3.188 0.669 -B15 C3 C3 C CR16 0 -24.739 -3.200 -0.531 -B15 C4 C4 C CR6 0 -24.914 -2.158 -1.431 -B15 C5 C5 C CR16 0 -25.764 -1.106 -1.120 -B15 C6 C6 C CR16 0 -26.439 -1.111 0.086 -B15 C7 C7 C CH2 0 -27.020 -2.132 2.327 -B15 C8 C8 C CH2 0 -26.403 -1.212 3.377 -B15 C16 C16 C CR16 0 -22.616 0.479 1.379 -B15 C10 C10 C C 0 -24.149 -1.159 4.477 -B15 C11 C11 C CR16 0 -22.691 0.826 4.110 -B15 C12 C12 C CR16 0 -21.983 1.711 3.313 -B15 C13 C13 C CR6 0 -23.431 -0.205 3.546 -B15 C14 C14 C CR16 0 -23.328 -0.401 2.175 -B15 C15 C15 C CR6 0 -21.931 1.549 1.935 -B15 C17 C17 C CH2 0 -21.138 2.499 1.055 -B15 C19 C19 C CH2 0 -22.904 4.176 0.400 -B15 C20 C20 C C 0 -24.338 3.847 0.017 -B15 C21 C21 C CH2 0 -21.226 3.397 -1.322 -B15 C22 C22 C C 0 -22.124 3.284 -2.552 -B15 N1 N1 N N32 0 -22.504 -1.813 -2.668 -B15 N9 N9 N NH1 0 -25.259 -1.808 4.075 -B15 N18 N18 N N30 0 -21.934 3.132 -0.037 -B15 O1 O1 O O 0 -24.052 -3.524 -3.447 -B15 O2 O2 O O 0 -24.555 -1.149 -3.802 -B15 O10 O10 O O 0 -23.575 -1.524 5.504 -B15 O3 O3 O OC -1 -24.763 4.313 -1.061 -B15 O4 O4 O OC -1 -22.873 2.286 -2.623 -B15 O5 O5 O O 0 -24.989 3.134 0.809 -B15 O6 O6 O O 0 -22.045 4.193 -3.405 -B15 S S S S3 0 -24.034 -2.182 -2.967 -B15 H2 H2 H H 0 -25.300 -3.898 1.278 -B15 H3 H3 H H 0 -24.165 -3.911 -0.739 -B15 H5 H5 H H 0 -25.884 -0.399 -1.721 -B15 H6 H6 H H 0 -27.015 -0.392 0.293 -B15 H71 H71 H H 0 -27.051 -3.042 2.688 -B15 H72 H72 H H 0 -27.945 -1.850 2.172 -B15 H81 H81 H H 0 -27.088 -0.992 4.037 -B15 H82 H82 H H 0 -26.130 -0.380 2.949 -B15 H16 H16 H H 0 -22.594 0.348 0.445 -B15 H11 H11 H H 0 -22.725 0.970 5.040 -B15 H12 H12 H H 0 -21.522 2.430 3.715 -B15 H14 H14 H H 0 -23.788 -1.108 1.773 -B15 H171 H171 H H 0 -20.385 1.989 0.661 -B15 H172 H172 H H 0 -20.743 3.215 1.621 -B15 H191 H191 H H 0 -22.866 4.286 1.371 -B15 H192 H192 H H 0 -22.669 5.040 0.004 -B15 H211 H211 H H 0 -20.838 4.296 -1.300 -B15 H212 H212 H H 0 -20.486 2.768 -1.434 -B15 HN11 HN11 H H 0 -22.138 -2.322 -2.080 -B15 HN12 HN12 H H 0 -22.367 -0.969 -2.579 -B15 HN9 HN9 H H 0 -25.307 -2.658 4.260 +B15 CU CU CU CU 2.00 -23.574 4.785 -1.566 +B15 C1 C1 C CR6 0 -26.026 -3.123 0.492 +B15 C2 C2 C CR16 0 -25.708 -4.450 0.761 +B15 C3 C3 C CR16 0 -25.452 -5.352 -0.254 +B15 C4 C4 C CR6 0 -25.515 -4.931 -1.574 +B15 C5 C5 C CR16 0 -25.829 -3.611 -1.871 +B15 C6 C6 C CR16 0 -26.084 -2.726 -0.841 +B15 C7 C7 C CH2 0 -26.300 -2.145 1.616 +B15 C8 C8 C CH2 0 -25.176 -1.146 1.851 +B15 C16 C16 C CR16 0 -22.192 2.120 1.038 +B15 C10 C10 C C 0 -22.935 -1.117 2.941 +B15 C11 C11 C CR16 0 -22.166 1.137 3.611 +B15 C12 C12 C CR16 0 -21.820 2.454 3.365 +B15 C13 C13 C CR6 0 -22.608 0.314 2.584 +B15 C14 C14 C CR16 0 -22.549 0.806 1.284 +B15 C15 C15 C CR6 0 -21.826 2.967 2.075 +B15 C17 C17 C CH2 0 -21.419 4.405 1.802 +B15 C19 C19 C CH2 0 -23.785 5.332 1.627 +B15 C20 C20 C C 0 -24.784 4.512 0.824 +B15 C21 C21 C CH2 0 -21.850 6.555 0.580 +B15 C22 C22 C C 0 -22.482 7.025 -0.725 +B15 N1 N1 N N32 0 -23.635 -6.498 -2.784 +B15 N9 N9 N NH1 0 -23.919 -1.762 2.289 +B15 N18 N18 N N30 0 -22.401 5.261 1.074 +B15 O1 O1 O O 0 -25.934 -7.273 -2.574 +B15 O2 O2 O O 0 -25.380 -5.450 -4.121 +B15 O10 O10 O O 0 -22.168 -1.744 3.674 +B15 O3 O3 O OC -1 -25.111 4.952 -0.299 +B15 O4 O4 O OC -1 -22.332 6.290 -1.723 +B15 O5 O5 O O 0 -25.214 3.460 1.343 +B15 O6 O6 O O 0 -23.103 8.110 -0.708 +B15 S S S S3 0 -25.183 -6.096 -2.865 +B15 H2 H2 H H 0 -25.664 -4.743 1.658 +B15 H3 H3 H H 0 -25.240 -6.242 -0.053 +B15 H5 H5 H H 0 -25.872 -3.321 -2.760 +B15 H6 H6 H H 0 -26.295 -1.829 -1.047 +B15 H71 H71 H H 0 -26.459 -2.640 2.447 +B15 H72 H72 H H 0 -27.119 -1.649 1.411 +B15 H81 H81 H H 0 -25.463 -0.504 2.528 +B15 H82 H82 H H 0 -25.017 -0.656 1.024 +B15 H16 H16 H H 0 -22.204 2.447 0.152 +B15 H11 H11 H H 0 -22.178 0.821 4.498 +B15 H12 H12 H H 0 -21.568 3.009 4.086 +B15 H14 H14 H H 0 -22.812 0.257 0.566 +B15 H171 H171 H H 0 -20.574 4.379 1.280 +B15 H172 H172 H H 0 -21.212 4.845 2.667 +B15 H191 H191 H H 0 -23.794 5.015 2.553 +B15 H192 H192 H H 0 -24.095 6.260 1.642 +B15 H211 H211 H H 0 -21.982 7.248 1.260 +B15 H212 H212 H H 0 -20.886 6.478 0.435 +B15 HN11 HN11 H H 0 -23.398 -6.792 -2.011 +B15 HN12 HN12 H H 0 -23.363 -6.951 -3.463 +B15 HN9 HN9 H H 0 -23.782 -2.603 2.112 loop_ _chem_comp_tree.comp_id @@ -204,8 +204,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B15 O3 CU SING n 2.000 0.04 2.000 0.04 -B15 O4 CU SING n 2.000 0.04 2.000 0.04 +B15 O3 CU SINGLE n 2.08 0.22 2.08 0.22 +B15 O4 CU SINGLE n 2.08 0.22 2.08 0.22 B15 C1 C2 DOUBLE y 1.390 0.0116 1.390 0.0116 B15 C1 C6 SINGLE y 1.390 0.0116 1.390 0.0116 B15 C1 C7 SINGLE n 1.510 0.0117 1.510 0.0117 @@ -359,6 +359,7 @@ B15 C4 S O2 107.403 1.50 B15 N1 S O1 107.150 1.50 B15 N1 S O2 107.150 1.50 B15 O1 S O2 119.006 1.50 +B15 O3 CU O4 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -476,7 +477,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B15 acedrg 300 "dictionary generator" -B15 acedrg_database 12 "data source" -B15 rdkit 2019.09.1 "Chemoinformatics tool" -B15 servalcat 0.4.88 'optimization tool' +B15 acedrg 311 'dictionary generator' +B15 'acedrg_database' 12 'data source' +B15 rdkit 2019.09.1 'Chemoinformatics tool' +B15 servalcat 0.4.93 'optimization tool' +B15 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B17.cif b/b/B17.cif index 90810a17ef..7513967ba7 100644 --- a/b/B17.cif +++ b/b/B17.cif @@ -20,60 +20,60 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B17 CU1 CU1 CU CU 2.00 10.655 -4.466 -0.794 -B17 S S S S3 0 14.404 -5.605 2.810 -B17 N N N N32 0 13.593 -5.066 1.538 -B17 O1 O1 O O 0 15.740 -5.852 2.381 -B17 O2 O2 O O 0 13.645 -6.685 3.351 -B17 C1 C1 C CR6 0 14.547 -2.331 5.985 -B17 C2 C2 C CR16 0 14.559 -3.677 6.339 -B17 C3 C3 C CR16 0 14.482 -4.671 5.383 -B17 C4 C4 C CR6 0 14.474 -4.332 4.039 -B17 C5 C5 C CR16 0 14.536 -2.999 3.661 -B17 C6 C6 C CR16 0 14.609 -2.016 4.629 -B17 C7 C7 C C 0 14.675 -1.318 7.104 -B17 O7 O7 O O 0 15.340 -1.604 8.104 -B17 N8 N8 N NH1 0 14.049 -0.125 7.049 -B17 C9 C9 C CH2 0 12.902 0.328 6.266 -B17 C10 C10 C CH2 0 11.762 0.851 7.113 -B17 O11 O11 O O2 0 10.877 -0.230 7.401 -B17 C12 C12 C CH2 0 9.462 -0.152 7.256 -B17 C13 C13 C CH2 0 8.999 -1.170 6.255 -B17 O14 O14 O O2 0 9.037 -0.643 4.931 -B17 C15 C15 C CH2 0 10.089 -0.929 4.000 -B17 C8 C8 C CH2 0 9.531 -1.216 2.630 -B17 N1 N1 N N30 0 10.122 -2.432 2.006 -B17 C11 C11 C CH2 0 11.267 -2.201 1.073 -B17 C14 C14 C C 0 10.880 -1.679 -0.315 -B17 O3 O3 O OC -1 10.758 -2.511 -1.244 -B17 O4 O4 O O 0 10.728 -0.445 -0.432 -B17 C16 C16 C CH2 0 9.184 -3.530 1.630 -B17 C17 C17 C C 0 9.796 -4.925 1.718 -B17 O5 O5 O OC -1 9.869 -5.590 0.662 -B17 O6 O6 O O 0 10.181 -5.305 2.844 -B17 HN1 HN1 H H 0 13.973 -4.412 1.129 -B17 HN2 HN2 H H 0 13.279 -5.694 1.041 -B17 H2 H2 H H 0 14.540 -3.921 7.248 -B17 H3 H3 H H 0 14.443 -5.570 5.642 -B17 H5 H5 H H 0 14.534 -2.767 2.754 -B17 H6 H6 H H 0 14.636 -1.116 4.359 -B17 HN8 HN8 H H 0 14.394 0.496 7.553 -B17 H91 H91 H H 0 12.571 -0.405 5.717 -B17 H92 H92 H H 0 13.196 1.037 5.657 -B17 H101 H101 H H 0 11.294 1.569 6.630 -B17 H102 H102 H H 0 12.112 1.226 7.951 -B17 H121 H121 H H 0 9.190 0.747 6.962 -B17 H122 H122 H H 0 9.034 -0.328 8.123 -B17 H131 H131 H H 0 8.077 -1.436 6.469 -B17 H132 H132 H H 0 9.561 -1.974 6.320 -B17 H152 H152 H H 0 10.620 -1.700 4.302 -B17 H153 H153 H H 0 10.692 -0.155 3.936 -B17 H81 H81 H H 0 9.699 -0.435 2.061 -B17 H82 H82 H H 0 8.557 -1.314 2.707 -B17 H111 H111 H H 0 11.767 -3.034 0.965 -B17 H112 H112 H H 0 11.881 -1.556 1.481 -B17 H161 H161 H H 0 8.860 -3.383 0.718 -B17 H162 H162 H H 0 8.404 -3.508 2.221 +B17 CU1 CU1 CU CU 2.00 6.422 1.170 -1.373 +B17 S S S S3 0 -8.124 -1.157 -0.692 +B17 N N N N32 0 -7.770 -2.401 -1.636 +B17 O1 O1 O O 0 -9.037 -0.332 -1.413 +B17 O2 O2 O O 0 -8.534 -1.691 0.565 +B17 C1 C1 C CR6 0 -4.281 1.222 -0.005 +B17 C2 C2 C CR16 0 -5.167 1.561 -1.027 +B17 C3 C3 C CR16 0 -6.330 0.848 -1.242 +B17 C4 C4 C CR6 0 -6.638 -0.230 -0.426 +B17 C5 C5 C CR16 0 -5.772 -0.592 0.593 +B17 C6 C6 C CR16 0 -4.612 0.130 0.798 +B17 C7 C7 C C 0 -3.029 2.066 0.148 +B17 O7 O7 O O 0 -2.823 3.014 -0.619 +B17 N8 N8 N NH1 0 -2.147 1.765 1.119 +B17 C9 C9 C CH2 0 -0.899 2.496 1.310 +B17 C10 C10 C CH2 0 -0.052 2.026 2.474 +B17 O11 O11 O O2 0 0.279 0.654 2.278 +B17 C12 C12 C CH2 0 1.151 0.009 3.199 +B17 C13 C13 C CH2 0 1.247 -1.450 2.866 +B17 O14 O14 O O2 0 1.870 -1.594 1.595 +B17 C15 C15 C CH2 0 2.957 -2.504 1.396 +B17 C8 C8 C CH2 0 3.637 -2.165 0.094 +B17 N1 N1 N N30 0 4.808 -1.250 0.204 +B17 C11 C11 C CH2 0 5.888 -1.525 -0.794 +B17 C14 C14 C C 0 7.238 -0.858 -0.499 +B17 O3 O3 O OC -1 7.654 0.001 -1.312 +B17 O4 O4 O O 0 7.832 -1.222 0.538 +B17 C16 C16 C CH2 0 4.524 0.196 0.487 +B17 C17 C17 C C 0 4.061 1.033 -0.720 +B17 O5 O5 O OC -1 4.858 1.887 -1.177 +B17 O6 O6 O O 0 2.904 0.830 -1.149 +B17 HN1 HN1 H H 0 -8.457 -2.872 -1.853 +B17 HN2 HN2 H H 0 -7.228 -2.203 -2.274 +B17 H2 H2 H H 0 -4.977 2.291 -1.589 +B17 H3 H3 H H 0 -6.910 1.096 -1.935 +B17 H5 H5 H H 0 -5.973 -1.321 1.146 +B17 H6 H6 H H 0 -4.041 -0.131 1.496 +B17 HN8 HN8 H H 0 -2.292 1.122 1.676 +B17 H91 H91 H H 0 -1.108 3.444 1.436 +B17 H92 H92 H H 0 -0.370 2.431 0.489 +B17 H101 H101 H H 0 -0.552 2.135 3.315 +B17 H102 H102 H H 0 0.767 2.568 2.530 +B17 H121 H121 H H 0 0.811 0.113 4.116 +B17 H122 H122 H H 0 2.046 0.416 3.153 +B17 H131 H131 H H 0 0.347 -1.843 2.839 +B17 H132 H132 H H 0 1.766 -1.914 3.561 +B17 H152 H152 H H 0 2.621 -3.428 1.372 +B17 H153 H153 H H 0 3.608 -2.427 2.130 +B17 H81 H81 H H 0 2.972 -1.765 -0.506 +B17 H82 H82 H H 0 3.917 -3.012 -0.316 +B17 H111 H111 H H 0 5.582 -1.236 -1.678 +B17 H112 H112 H H 0 6.041 -2.490 -0.844 +B17 H161 H161 H H 0 5.328 0.610 0.860 +B17 H162 H162 H H 0 3.836 0.259 1.180 loop_ _chem_comp_tree.comp_id @@ -206,8 +206,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B17 O3 CU1 SING n 2.000 0.04 2.000 0.04 -B17 O5 CU1 SING n 2.000 0.04 2.000 0.04 +B17 O3 CU1 SINGLE n 2.08 0.22 2.08 0.22 +B17 O5 CU1 SINGLE n 2.08 0.22 2.08 0.22 B17 S N SINGLE n 1.602 0.0108 1.602 0.0108 B17 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 B17 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 @@ -363,6 +363,7 @@ B17 H161 C16 H162 107.736 1.69 B17 C16 C17 O5 117.195 2.24 B17 C16 C17 O6 117.195 2.24 B17 O5 C17 O6 125.611 1.50 +B17 O3 CU1 O5 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -460,7 +461,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B17 acedrg 300 "dictionary generator" -B17 acedrg_database 12 "data source" -B17 rdkit 2019.09.1 "Chemoinformatics tool" -B17 servalcat 0.4.88 'optimization tool' +B17 acedrg 311 'dictionary generator' +B17 'acedrg_database' 12 'data source' +B17 rdkit 2019.09.1 'Chemoinformatics tool' +B17 servalcat 0.4.93 'optimization tool' +B17 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B1M.cif b/b/B1M.cif index b11ee11fca..57688ccc3b 100644 --- a/b/B1M.cif +++ b/b/B1M.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level B1M B1M CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE NON-POLYMER 175 90 . data_comp_B1M - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,182 +20,182 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B1M CO CO CO CO 0.00 22.797 2.696 45.212 -B1M N21 N21 N NRD5 0 21.263 2.131 46.077 -B1M N22 N22 N NRD5 0 22.290 4.482 45.491 -B1M N23 N23 N NRD5 0 24.184 3.194 43.985 -B1M N24 N24 N NRD5 0 23.227 0.885 45.474 -B1M C1 C1 C CT 0 20.852 0.731 45.838 -B1M C20 C20 C CH3 0 19.981 0.903 44.585 -B1M C2 C2 C CT 0 20.248 0.338 47.233 -B1M C25 C25 C CH3 0 19.087 -0.690 47.145 -B1M C26 C26 C CH2 0 21.357 -0.274 48.175 -B1M C27 C27 C C 0 21.003 -0.616 49.619 -B1M O28 O28 O O 0 20.471 -1.703 49.874 -B1M N29 N29 N NH2 0 21.313 0.239 50.593 -B1M C3 C3 C CH1 0 19.823 1.747 47.820 -B1M C30 C30 C CH2 0 18.411 2.373 47.591 -B1M C31 C31 C CH2 0 17.392 2.202 48.728 -B1M C32 C32 C C 0 15.961 2.489 48.314 -B1M O34 O34 O O 0 15.264 1.576 47.857 -B1M N33 N33 N NH2 0 15.493 3.723 48.460 -B1M C4 C4 C CR5 0 20.868 2.660 47.193 -B1M C5 C5 C C 0 21.412 3.862 47.610 -B1M C35 C35 C CH3 0 21.807 4.044 49.071 -B1M C6 C6 C CR5 0 21.702 4.849 46.665 -B1M C7 C7 C CT 0 21.415 6.369 46.666 -B1M C36 C36 C CH3 0 19.934 6.606 47.039 -B1M C37 C37 C CH2 0 22.356 7.162 47.651 -B1M C38 C38 C C 0 22.328 8.684 47.691 -B1M O39 O39 O O 0 21.453 9.256 48.352 -B1M N40 N40 N NH2 0 23.261 9.376 47.038 -B1M C8 C8 C CH1 0 21.813 6.766 45.193 -B1M C41 C41 C CH2 0 20.728 6.952 44.095 -B1M C42 C42 C CH2 0 21.161 7.710 42.830 -B1M C43 C43 C C 0 19.998 8.167 41.970 -B1M O44 O44 O O 0 19.507 9.287 42.150 -B1M N45 N45 N NH2 0 19.537 7.339 41.040 -B1M C9 C9 C CR5 0 22.709 5.583 44.862 -B1M C10 C10 C C1 0 23.823 5.578 44.043 -B1M C11 C11 C CR5 0 24.570 4.456 43.650 -B1M C12 C12 C CT 0 25.889 4.481 42.864 -B1M C46 C46 C CH3 0 25.722 5.262 41.538 -B1M C47 C47 C CH3 0 26.982 5.175 43.711 -B1M C13 C13 C CH1 0 26.188 2.950 42.763 -B1M C48 C48 C CH2 0 26.051 2.134 41.448 -B1M C49 C49 C CH2 0 27.284 2.105 40.530 -B1M C50 C50 C C 0 26.972 1.904 39.059 -B1M O51 O51 O O 0 27.074 0.777 38.561 -B1M N52 N52 N NH2 0 26.606 2.960 38.343 -B1M C14 C14 C CR5 0 25.247 2.364 43.821 -B1M C15 C15 C C 0 25.389 1.203 44.581 -B1M C53 C53 C CH3 0 26.727 0.922 45.257 -B1M C16 C16 C CR5 0 24.298 0.373 44.866 -B1M C17 C17 C CT 0 24.102 -1.143 44.651 -B1M C54 C54 C CH3 0 24.669 -1.881 45.893 -B1M C55 C55 C CH2 0 24.821 -1.715 43.389 -B1M C56 C56 C CH2 0 24.306 -1.309 41.997 -B1M C57 C57 C C 0 25.194 -1.704 40.835 -B1M O58 O58 O O 0 26.345 -1.248 40.752 -B1M N59 N59 N NH1 0 24.648 -2.465 39.866 -B1M C18 C18 C CH1 0 22.528 -1.119 44.601 -B1M C60 C60 C CH2 0 21.706 -2.358 45.001 -B1M C61 C61 C C 0 21.921 -3.565 44.108 -B1M O63 O63 O O 0 22.812 -4.381 44.366 -B1M N62 N62 N NH2 0 21.121 -3.706 43.052 -B1M C19 C19 C CR5 0 22.181 0.147 45.340 -B1M C1P C1P C CH2 0 25.092 -2.528 38.478 -B1M C2P C2P C CH1 0 24.548 -1.376 37.631 -B1M C3P C3P C CH3 0 25.304 -1.149 36.340 -B1M O3 O3 O O2 0 23.152 -1.619 37.291 -B1M O4 O4 O O 0 22.012 -1.718 39.550 -B1M O5 O5 O OP -1 20.687 -1.402 37.396 -B1M P P P P 0 21.928 -1.135 38.181 -B1M O2 O2 O O2 0 22.201 0.450 38.286 -B1M C3R C3R C CH1 0 21.921 1.353 37.217 -B1M C2R C2R C CH1 0 20.576 2.087 37.380 -B1M O7R O7R O OH1 0 19.623 1.301 38.071 -B1M C1R C1R C CH1 0 20.956 3.360 38.129 -B1M O6R O6R O O2 0 22.337 3.603 37.849 -B1M C4R C4R C CH1 0 22.977 2.468 37.226 -B1M C5R C5R C CH2 0 23.548 2.899 35.888 -B1M O8R O8R O OH1 0 22.607 3.574 35.068 -B1M N1B N1B N NR5 0 20.751 3.325 39.575 -B1M C8B C8B C CR56 0 19.599 3.706 40.243 -B1M C2B C2B C CR15 0 21.627 2.924 40.530 -B1M N3B N3B N NRD5 0 21.148 3.013 41.748 -B1M C9B C9B C CR56 0 19.857 3.507 41.606 -B1M C4B C4B C CR16 0 18.882 3.801 42.563 -B1M C5B C5B C CR6 0 17.660 4.280 42.121 -B1M C6B C6B C CR16 0 17.415 4.487 40.751 -B1M C7B C7B C CR16 0 18.371 4.198 39.806 -B1M O5M O5M O O 0 16.637 4.609 42.983 -B1M C5O C5O C CH3 0 15.752 3.575 43.421 -B1M H201 H201 H H 0 19.697 0.049 44.270 -B1M H202 H202 H H 0 20.482 1.340 43.897 -B1M H203 H203 H H 0 19.215 1.429 44.794 -B1M H251 H251 H H 0 18.681 -0.806 48.023 -B1M H252 H252 H H 0 19.427 -1.548 46.837 -B1M H253 H253 H H 0 18.405 -0.379 46.525 -B1M H261 H261 H H 0 22.128 0.347 48.196 -B1M H262 H262 H H 0 21.685 -1.110 47.757 -B1M H291 H291 H H 0 21.117 0.041 51.435 -B1M H292 H292 H H 0 21.706 1.013 50.408 -B1M H3 H3 H H 0 19.991 1.739 48.787 -B1M H301 H301 H H 0 18.024 1.994 46.770 -B1M H302 H302 H H 0 18.521 3.340 47.434 -B1M H311 H311 H H 0 17.633 2.796 49.453 -B1M H312 H312 H H 0 17.440 1.294 49.061 -B1M H331 H331 H H 0 14.656 3.900 48.222 -B1M H332 H332 H H 0 15.995 4.380 48.788 -B1M H351 H351 H H 0 21.866 3.181 49.509 -B1M H352 H352 H H 0 21.141 4.588 49.519 -B1M H353 H353 H H 0 22.669 4.486 49.120 -B1M H361 H361 H H 0 19.795 6.385 47.981 -B1M H362 H362 H H 0 19.360 6.035 46.495 -B1M H363 H363 H H 0 19.700 7.543 46.891 -B1M H371 H371 H H 0 23.270 6.889 47.469 -B1M H372 H372 H H 0 22.159 6.860 48.551 -B1M H401 H401 H H 0 23.254 10.263 47.065 -B1M H402 H402 H H 0 23.890 8.958 46.567 -B1M H8 H8 H H 0 22.399 7.568 45.189 -B1M H411 H411 H H 0 19.966 7.439 44.478 -B1M H412 H412 H H 0 20.400 6.063 43.825 -B1M H421 H421 H H 0 21.735 7.136 42.303 -B1M H422 H422 H H 0 21.677 8.488 43.089 -B1M H451 H451 H H 0 18.856 7.593 40.531 -B1M H452 H452 H H 0 19.895 6.535 40.912 -B1M H10 H10 H H 0 24.106 6.419 43.721 -B1M H461 H461 H H 0 25.575 6.212 41.725 -B1M H462 H462 H H 0 24.953 4.914 41.049 -B1M H463 H463 H H 0 26.526 5.160 40.991 -B1M H471 H471 H H 0 27.845 5.119 43.252 -B1M H472 H472 H H 0 27.052 4.737 44.582 -B1M H473 H473 H H 0 26.751 6.116 43.846 -B1M H13 H13 H H 0 27.105 2.784 43.109 -B1M H481 H481 H H 0 25.282 2.476 40.936 -B1M H482 H482 H H 0 25.845 1.210 41.686 -B1M H491 H491 H H 0 27.866 1.389 40.821 -B1M H492 H492 H H 0 27.771 2.937 40.627 -B1M H521 H521 H H 0 26.424 2.858 37.480 -B1M H522 H522 H H 0 26.537 3.770 38.705 -B1M H531 H531 H H 0 27.244 1.741 45.322 -B1M H532 H532 H H 0 27.220 0.270 44.736 -B1M H533 H533 H H 0 26.571 0.572 46.148 -B1M H541 H541 H H 0 25.632 -1.745 45.950 -B1M H542 H542 H H 0 24.489 -2.839 45.825 -B1M H543 H543 H H 0 24.249 -1.531 46.703 -B1M H551 H551 H H 0 24.786 -2.692 43.433 -B1M H552 H552 H H 0 25.764 -1.461 43.436 -B1M H561 H561 H H 0 24.184 -0.350 41.981 -B1M H562 H562 H H 0 23.434 -1.705 41.863 -B1M H59 H59 H H 0 23.920 -2.907 40.069 -B1M H18 H18 H H 0 22.229 -0.913 43.686 -B1M H601 H601 H H 0 20.756 -2.126 44.975 -B1M H602 H602 H H 0 21.911 -2.610 45.924 -B1M H621 H621 H H 0 21.220 -4.403 42.512 -B1M H622 H622 H H 0 20.485 -3.108 42.877 -B1M H1P1 H1P1 H H 0 24.789 -3.381 38.087 -B1M H1P2 H1P2 H H 0 26.078 -2.516 38.458 -B1M H2P H2P H H 0 24.620 -0.560 38.194 -B1M H3P1 H3P1 H H 0 24.904 -0.405 35.858 -B1M H3P2 H3P2 H H 0 25.259 -1.950 35.790 -B1M H3P3 H3P3 H H 0 26.233 -0.943 36.537 -B1M H3R H3R H H 0 21.918 0.872 36.355 -B1M H2R H2R H H 0 20.237 2.323 36.478 -B1M HOR7 HOR7 H H 0 18.861 1.655 38.031 -B1M H1R H1R H H 0 20.435 4.118 37.752 -B1M H4R H4R H H 0 23.731 2.183 37.801 -B1M H5R1 H5R1 H H 0 23.885 2.112 35.410 -B1M H5R2 H5R2 H H 0 24.313 3.489 36.048 -B1M HOR8 HOR8 H H 0 22.980 3.789 34.340 -B1M H2B H2B H H 0 22.490 2.616 40.325 -B1M H4B H4B H H 0 19.051 3.667 43.486 -B1M H6B H6B H H 0 16.578 4.818 40.478 -B1M H7B H7B H H 0 18.193 4.334 38.892 -B1M HO51 HO51 H H 0 15.311 3.180 42.651 -B1M HO52 HO52 H H 0 15.085 3.951 44.018 -B1M HO53 HO53 H H 0 16.259 2.892 43.889 +B1M CO CO CO CO 0.00 23.324 2.007 47.049 +B1M N21 N21 N NRD5 1 21.491 1.405 47.181 +B1M N22 N22 N NRD5 1 22.941 3.174 48.588 +B1M N23 N23 N NRD5 1 25.073 2.721 46.563 +B1M N24 N24 N NRD5 1 23.482 0.664 45.623 +B1M C1 C1 C CT 0 21.084 0.556 46.031 +B1M C20 C20 C CH3 0 20.703 1.597 44.962 +B1M C2 C2 C CT 0 20.001 -0.320 46.767 +B1M C25 C25 C CH3 0 18.903 -0.908 45.836 +B1M C26 C26 C CH2 0 20.640 -1.493 47.617 +B1M C27 C27 C C 0 19.732 -2.564 48.212 +B1M O28 O28 O O 0 19.501 -3.589 47.558 +B1M N29 N29 N NH2 0 19.251 -2.415 49.445 +B1M C3 C3 C CH1 0 19.405 0.690 47.824 +B1M C30 C30 C CH2 0 18.198 1.639 47.520 +B1M C31 C31 C CH2 0 16.843 1.222 48.116 +B1M C32 C32 C C 0 15.635 1.781 47.387 +B1M O34 O34 O O 0 15.149 1.151 46.440 +B1M N33 N33 N NH2 0 15.127 2.939 47.793 +B1M C4 C4 C CR5 0 20.665 1.464 48.218 +B1M C5 C5 C C 0 20.927 2.113 49.454 +B1M C35 C35 C CH3 0 20.035 1.777 50.653 +B1M C6 C6 C CR5 0 21.974 3.074 49.586 +B1M C7 C7 C CT 0 22.325 4.074 50.725 +B1M C36 C36 C CH3 0 21.109 4.749 51.407 +B1M C37 C37 C CH2 0 23.184 3.298 51.796 +B1M C38 C38 C C 0 23.697 4.023 53.032 +B1M O39 O39 O O 0 23.007 4.033 54.058 +B1M N40 N40 N NH2 0 24.894 4.606 52.997 +B1M C8 C8 C CH1 0 23.224 5.103 49.954 +B1M C41 C41 C CH2 0 22.596 6.333 49.233 +B1M C42 C42 C CH2 0 23.509 7.559 49.083 +B1M C43 C43 C C 0 22.887 8.681 48.274 +B1M O44 O44 O O 0 22.318 9.613 48.854 +B1M N45 N45 N NH2 0 22.978 8.625 46.951 +B1M C9 C9 C CR5 0 23.797 4.173 48.898 +B1M C10 C10 C C1 0 25.028 4.392 48.329 +B1M C11 C11 C CR5 0 25.655 3.744 47.275 +B1M C12 C12 C CT 0 27.103 4.017 46.851 +B1M C46 C46 C CH3 0 27.519 5.506 46.947 +B1M C47 C47 C CH3 0 28.059 3.189 47.744 +B1M C13 C13 C CH1 0 27.010 3.430 45.413 +B1M C48 C48 C CH2 0 26.698 4.304 44.161 +B1M C49 C49 C CH2 0 27.896 4.541 43.227 +B1M C50 C50 C C 0 27.724 5.677 42.234 +B1M O51 O51 O O 0 26.899 5.568 41.319 +B1M N52 N52 N NH2 0 28.481 6.761 42.362 +B1M C14 C14 C CR5 0 25.921 2.350 45.544 +B1M C15 C15 C C 0 25.730 1.181 44.738 +B1M C53 C53 C CH3 0 26.858 0.818 43.762 +B1M C16 C16 C CR5 0 24.514 0.365 44.784 +B1M C17 C17 C CT 0 24.161 -0.937 44.019 +B1M C54 C54 C CH3 0 25.015 -2.067 44.665 +B1M C55 C55 C CH2 0 24.380 -0.962 42.469 +B1M C56 C56 C CH2 0 23.942 0.256 41.633 +B1M C57 C57 C C 0 24.444 0.187 40.207 +B1M O58 O58 O O 0 25.448 0.839 39.883 +B1M N59 N59 N NH1 0 23.764 -0.579 39.333 +B1M C18 C18 C CH1 0 22.619 -1.062 44.329 +B1M C60 C60 C CH2 0 22.032 -2.478 44.518 +B1M C61 C61 C C 0 21.973 -3.341 43.271 +B1M O63 O63 O O 0 22.846 -4.189 43.051 +B1M N62 N62 N NH2 0 20.942 -3.164 42.445 +B1M C19 C19 C CR5 0 22.394 0.002 45.381 +B1M C1P C1P C CH2 0 24.142 -0.836 37.948 +B1M C2P C2P C CH1 0 23.587 0.182 36.962 +B1M C3P C3P C CH3 0 24.145 0.081 35.560 +B1M O3 O3 O O2 0 22.149 -0.036 36.906 +B1M O4 O4 O O 0 21.597 2.130 38.170 +B1M O5 O5 O OP -1 19.819 0.398 37.599 +B1M P P P P 0 21.083 1.097 37.224 +B1M O2 O2 O O2 0 20.943 1.788 35.776 +B1M C3R C3R C CH1 0 20.376 1.120 34.648 +B1M C2R C2R C CH1 0 18.859 1.348 34.475 +B1M O7R O7R O OH1 0 18.204 1.673 35.687 +B1M C1R C1R C CH1 0 18.774 2.462 33.433 +B1M O6R O6R O O2 0 19.937 2.299 32.620 +B1M C4R C4R C CH1 0 21.010 1.692 33.369 +B1M C5R C5R C CH2 0 21.724 0.709 32.464 +B1M O8R O8R O OH1 0 20.846 -0.231 31.865 +B1M N1B N1B N NR5 0 18.721 3.866 33.855 +B1M C8B C8B C CR56 0 18.182 4.878 33.072 +B1M C2B C2B C CR15 0 19.173 4.474 34.985 +B1M N3B N3B N NRD5 0 18.957 5.766 35.009 +B1M C9B C9B C CR56 0 18.332 6.062 33.805 +B1M C4B C4B C CR16 0 17.883 7.283 33.295 +B1M C5B C5B C CR6 0 17.285 7.287 32.039 +B1M C6B C6B C CR16 0 17.141 6.092 31.314 +B1M C7B C7B C CR16 0 17.581 4.889 31.814 +B1M O5M O5M O O 0 16.758 8.324 31.292 +B1M C5O C5O C CH3 0 16.789 9.672 31.773 +B1M H201 H201 H H 0 20.455 1.153 44.153 +B1M H202 H202 H H 0 21.441 2.179 44.790 +B1M H203 H203 H H 0 19.975 2.122 45.260 +B1M H251 H251 H H 0 18.150 -1.223 46.369 +B1M H252 H252 H H 0 19.255 -1.655 45.327 +B1M H253 H253 H H 0 18.584 -0.229 45.218 +B1M H261 H261 H H 0 21.159 -1.104 48.365 +B1M H262 H262 H H 0 21.299 -1.961 47.054 +B1M H291 H291 H H 0 18.702 -3.025 49.784 +B1M H292 H292 H H 0 19.489 -1.719 49.944 +B1M H3 H3 H H 0 19.146 0.153 48.600 +B1M H301 H301 H H 0 18.091 1.727 46.548 +B1M H302 H302 H H 0 18.415 2.536 47.867 +B1M H311 H311 H H 0 16.809 1.512 49.039 +B1M H312 H312 H H 0 16.780 0.255 48.110 +B1M H331 H331 H H 0 14.418 3.271 47.375 +B1M H332 H332 H H 0 15.478 3.393 48.473 +B1M H351 H351 H H 0 19.748 0.853 50.609 +B1M H352 H352 H H 0 19.257 2.357 50.649 +B1M H353 H353 H H 0 20.525 1.899 51.478 +B1M H361 H361 H H 0 20.727 4.156 52.079 +B1M H362 H362 H H 0 20.427 4.948 50.738 +B1M H363 H363 H H 0 21.388 5.577 51.846 +B1M H371 H371 H H 0 23.952 2.912 51.347 +B1M H372 H372 H H 0 22.652 2.551 52.108 +B1M H401 H401 H H 0 25.201 5.030 53.714 +B1M H402 H402 H H 0 25.393 4.573 52.261 +B1M H8 H8 H H 0 23.963 5.420 50.538 +B1M H411 H411 H H 0 21.797 6.623 49.719 +B1M H412 H412 H H 0 22.301 6.057 48.334 +B1M H421 H421 H H 0 24.333 7.288 48.654 +B1M H422 H422 H H 0 23.729 7.894 49.964 +B1M H451 H451 H H 0 22.619 9.274 46.463 +B1M H452 H452 H H 0 23.389 7.952 46.537 +B1M H10 H10 H H 0 25.525 5.071 48.754 +B1M H461 H461 H H 0 27.645 5.760 47.884 +B1M H462 H462 H H 0 26.819 6.067 46.563 +B1M H463 H463 H H 0 28.353 5.649 46.458 +B1M H471 H471 H H 0 28.974 3.255 47.403 +B1M H472 H472 H H 0 27.783 2.251 47.743 +B1M H473 H473 H H 0 28.030 3.526 48.662 +B1M H13 H13 H H 0 27.866 2.961 45.235 +B1M H481 H481 H H 0 26.345 5.174 44.445 +B1M H482 H482 H H 0 25.990 3.865 43.636 +B1M H491 H491 H H 0 28.060 3.726 42.731 +B1M H492 H492 H H 0 28.683 4.716 43.765 +B1M H521 H521 H H 0 28.384 7.426 41.782 +B1M H522 H522 H H 0 29.083 6.848 43.012 +B1M H531 H531 H H 0 27.699 1.201 44.049 +B1M H532 H532 H H 0 26.638 1.158 42.881 +B1M H533 H533 H H 0 26.967 -0.141 43.714 +B1M H541 H541 H H 0 25.957 -1.883 44.544 +B1M H542 H542 H H 0 24.813 -2.925 44.251 +B1M H543 H543 H H 0 24.825 -2.117 45.623 +B1M H551 H551 H H 0 23.913 -1.741 42.107 +B1M H552 H552 H H 0 25.330 -1.109 42.291 +B1M H561 H561 H H 0 24.276 1.066 42.044 +B1M H562 H562 H H 0 22.976 0.311 41.623 +B1M H59 H59 H H 0 23.027 -0.954 39.626 +B1M H18 H18 H H 0 22.099 -0.704 43.570 +B1M H601 H601 H H 0 21.124 -2.395 44.842 +B1M H602 H602 H H 0 22.530 -2.958 45.210 +B1M H621 H621 H H 0 20.876 -3.655 41.709 +B1M H622 H622 H H 0 20.316 -2.557 42.623 +B1M H1P1 H1P1 H H 0 23.813 -1.731 37.696 +B1M H1P2 H1P2 H H 0 25.126 -0.847 37.885 +B1M H2P H2P H H 0 23.787 1.084 37.329 +B1M H3P1 H3P1 H H 0 23.742 0.767 35.001 +B1M H3P2 H3P2 H H 0 23.942 -0.796 35.190 +B1M H3P3 H3P3 H H 0 25.109 0.208 35.581 +B1M H3R H3R H H 0 20.531 0.147 34.718 +B1M H2R H2R H H 0 18.475 0.518 34.093 +B1M HOR7 HOR7 H H 0 17.369 1.652 35.589 +B1M H1R H1R H H 0 17.985 2.278 32.858 +B1M H4R H4R H H 0 21.654 2.401 33.623 +B1M H5R1 H5R1 H H 0 22.408 0.230 32.975 +B1M H5R2 H5R2 H H 0 22.185 1.209 31.759 +B1M HOR8 HOR8 H H 0 21.296 -0.751 31.371 +B1M H2B H2B H H 0 19.583 4.004 35.685 +B1M H4B H4B H H 0 17.991 8.079 33.797 +B1M H6B H6B H H 0 16.733 6.116 30.467 +B1M H7B H7B H H 0 17.473 4.099 31.314 +B1M HO51 HO51 H H 0 16.296 9.730 32.607 +B1M HO52 HO52 H H 0 16.382 10.259 31.115 +B1M HO53 HO53 H H 0 17.710 9.942 31.921 loop_ _chem_comp_tree.comp_id @@ -582,10 +581,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B1M CO N21 SING n 1.87 0.05 1.87 0.05 -B1M CO N22 SING n 1.87 0.05 1.87 0.05 -B1M CO N23 SING n 1.87 0.05 1.87 0.05 -B1M CO N24 SING n 1.87 0.05 1.87 0.05 +B1M CO N21 SINGLE n 1.95 0.03 1.95 0.03 +B1M CO N22 SINGLE n 1.95 0.03 1.95 0.03 +B1M CO N23 SINGLE n 1.95 0.03 1.95 0.03 +B1M CO N24 SINGLE n 1.95 0.03 1.95 0.03 B1M N21 C1 SINGLE n 1.476 0.0100 1.476 0.0100 B1M N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 B1M N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 @@ -776,347 +775,355 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B1M C1 N21 C4 108.128 3.00 -B1M C6 N22 C9 108.742 1.50 -B1M C11 N23 C14 108.742 1.50 -B1M C16 N24 C19 106.295 3.00 -B1M N21 C1 C20 110.055 3.00 -B1M N21 C1 C2 104.755 3.00 -B1M N21 C1 C19 110.385 3.00 -B1M C20 C1 C2 113.530 3.00 -B1M C20 C1 C19 111.549 3.00 -B1M C2 C1 C19 112.049 3.00 -B1M C1 C20 H201 109.468 1.50 -B1M C1 C20 H202 109.468 1.50 -B1M C1 C20 H203 109.468 1.50 -B1M H201 C20 H202 109.496 2.13 -B1M H201 C20 H203 109.496 2.13 -B1M H202 C20 H203 109.496 2.13 -B1M C1 C2 C25 113.530 3.00 -B1M C1 C2 C26 113.530 3.00 -B1M C1 C2 C3 104.595 3.00 -B1M C25 C2 C26 110.191 1.50 -B1M C25 C2 C3 114.132 1.50 -B1M C26 C2 C3 107.144 1.50 -B1M C2 C25 H251 109.469 1.50 -B1M C2 C25 H252 109.469 1.50 -B1M C2 C25 H253 109.469 1.50 -B1M H251 C25 H252 109.332 1.58 -B1M H251 C25 H253 109.332 1.58 -B1M H252 C25 H253 109.332 1.58 -B1M C2 C26 C27 115.051 1.50 -B1M C2 C26 H261 108.507 1.50 -B1M C2 C26 H262 108.507 1.50 -B1M C27 C26 H261 108.462 1.50 -B1M C27 C26 H262 108.462 1.50 -B1M H261 C26 H262 107.490 1.50 -B1M C26 C27 O28 121.175 2.80 -B1M C26 C27 N29 116.762 3.00 -B1M O28 C27 N29 122.063 1.50 -B1M C27 N29 H291 119.975 1.50 -B1M C27 N29 H292 119.975 1.50 -B1M H291 N29 H292 120.050 3.00 -B1M C2 C3 C30 118.950 1.50 -B1M C2 C3 C4 103.889 3.00 -B1M C2 C3 H3 108.277 1.50 -B1M C30 C3 C4 111.549 3.00 -B1M C30 C3 H3 109.515 1.50 -B1M C4 C3 H3 111.033 3.00 -B1M C3 C30 C31 114.209 3.00 -B1M C3 C30 H301 108.813 1.50 -B1M C3 C30 H302 108.813 1.50 -B1M C31 C30 H301 108.703 1.50 -B1M C31 C30 H302 108.703 1.50 -B1M H301 C30 H302 107.711 1.50 -B1M C30 C31 C32 113.468 3.00 -B1M C30 C31 H311 108.869 1.50 -B1M C30 C31 H312 108.869 1.50 -B1M C32 C31 H311 108.867 1.50 -B1M C32 C31 H312 108.867 1.50 -B1M H311 C31 H312 107.930 1.50 -B1M C31 C32 O34 120.409 1.50 -B1M C31 C32 N33 117.063 2.62 -B1M O34 C32 N33 122.527 1.50 -B1M C32 N33 H331 119.917 2.87 -B1M C32 N33 H332 119.917 2.87 -B1M H331 N33 H332 120.165 3.00 -B1M N21 C4 C3 112.289 2.95 -B1M N21 C4 C5 123.194 3.00 -B1M C3 C4 C5 124.518 3.00 -B1M C4 C5 C35 118.925 1.50 -B1M C4 C5 C6 122.150 3.00 -B1M C35 C5 C6 118.925 1.50 -B1M C5 C35 H351 109.470 1.50 -B1M C5 C35 H352 109.470 1.50 -B1M C5 C35 H353 109.470 1.50 -B1M H351 C35 H352 109.470 1.50 -B1M H351 C35 H353 109.470 1.50 -B1M H352 C35 H353 109.470 1.50 -B1M N22 C6 C5 123.098 1.50 -B1M N22 C6 C7 112.181 1.50 -B1M C5 C6 C7 124.721 3.00 -B1M C6 C7 C36 110.864 1.70 -B1M C6 C7 C37 111.549 3.00 -B1M C6 C7 C8 103.889 3.00 -B1M C36 C7 C37 110.778 1.50 -B1M C36 C7 C8 111.605 1.50 -B1M C37 C7 C8 106.147 3.00 -B1M C7 C36 H361 109.463 1.50 -B1M C7 C36 H362 109.463 1.50 -B1M C7 C36 H363 109.463 1.50 -B1M H361 C36 H362 109.332 1.58 -B1M H361 C36 H363 109.332 1.58 -B1M H362 C36 H363 109.332 1.58 -B1M C7 C37 C38 115.438 2.39 -B1M C7 C37 H371 108.418 1.50 -B1M C7 C37 H372 108.418 1.50 -B1M C38 C37 H371 108.462 1.50 -B1M C38 C37 H372 108.462 1.50 -B1M H371 C37 H372 107.490 1.50 -B1M C37 C38 O39 121.175 2.80 -B1M C37 C38 N40 116.762 3.00 -B1M O39 C38 N40 122.063 1.50 -B1M C38 N40 H401 119.975 1.50 -B1M C38 N40 H402 119.975 1.50 -B1M H401 N40 H402 120.050 3.00 -B1M C7 C8 C41 114.479 1.67 -B1M C7 C8 C9 103.889 3.00 -B1M C7 C8 H8 110.439 1.50 -B1M C41 C8 C9 111.549 3.00 -B1M C41 C8 H8 109.515 1.50 -B1M C9 C8 H8 111.033 3.00 -B1M C8 C41 C42 114.209 3.00 -B1M C8 C41 H411 108.813 1.50 -B1M C8 C41 H412 108.813 1.50 -B1M C42 C41 H411 108.703 1.50 -B1M C42 C41 H412 108.703 1.50 -B1M H411 C41 H412 107.711 1.50 -B1M C41 C42 C43 113.468 3.00 -B1M C41 C42 H421 108.869 1.50 -B1M C41 C42 H422 108.869 1.50 -B1M C43 C42 H421 108.867 1.50 -B1M C43 C42 H422 108.867 1.50 -B1M H421 C42 H422 107.930 1.50 -B1M C42 C43 O44 120.409 1.50 -B1M C42 C43 N45 117.063 2.62 -B1M O44 C43 N45 122.527 1.50 -B1M C43 N45 H451 119.917 2.87 -B1M C43 N45 H452 119.917 2.87 -B1M H451 N45 H452 120.165 3.00 -B1M N22 C9 C8 113.183 1.78 -B1M N22 C9 C10 123.425 3.00 -B1M C8 C9 C10 123.392 3.00 -B1M C9 C10 C11 124.283 3.00 -B1M C9 C10 H10 117.859 2.75 -B1M C11 C10 H10 117.859 2.75 -B1M N23 C11 C10 123.534 3.00 -B1M N23 C11 C12 113.814 1.50 -B1M C10 C11 C12 122.652 2.57 -B1M C11 C12 C46 110.864 1.70 -B1M C11 C12 C47 110.864 1.70 -B1M C11 C12 C13 103.889 3.00 -B1M C46 C12 C47 109.315 1.50 -B1M C46 C12 C13 112.404 3.00 -B1M C47 C12 C13 112.404 3.00 -B1M C12 C46 H461 109.464 1.50 -B1M C12 C46 H462 109.464 1.50 -B1M C12 C46 H463 109.464 1.50 -B1M H461 C46 H462 109.332 1.58 -B1M H461 C46 H463 109.332 1.58 -B1M H462 C46 H463 109.332 1.58 -B1M C12 C47 H471 109.464 1.50 -B1M C12 C47 H472 109.464 1.50 -B1M C12 C47 H473 109.464 1.50 -B1M H471 C47 H472 109.332 1.58 -B1M H471 C47 H473 109.332 1.58 -B1M H472 C47 H473 109.332 1.58 -B1M C12 C13 C48 115.886 3.00 -B1M C12 C13 C14 103.889 3.00 -B1M C12 C13 H13 110.273 1.50 -B1M C48 C13 C14 111.549 3.00 -B1M C48 C13 H13 109.515 1.50 -B1M C14 C13 H13 111.033 3.00 -B1M C13 C48 C49 114.209 3.00 -B1M C13 C48 H481 108.813 1.50 -B1M C13 C48 H482 108.813 1.50 -B1M C49 C48 H481 108.703 1.50 -B1M C49 C48 H482 108.703 1.50 -B1M H481 C48 H482 107.711 1.50 -B1M C48 C49 C50 113.468 3.00 -B1M C48 C49 H491 108.869 1.50 -B1M C48 C49 H492 108.869 1.50 -B1M C50 C49 H491 108.867 1.50 -B1M C50 C49 H492 108.867 1.50 -B1M H491 C49 H492 107.930 1.50 -B1M C49 C50 O51 120.409 1.50 -B1M C49 C50 N52 117.063 2.62 -B1M O51 C50 N52 122.527 1.50 -B1M C50 N52 H521 119.917 2.87 -B1M C50 N52 H522 119.917 2.87 -B1M H521 N52 H522 120.165 3.00 -B1M N23 C14 C13 111.833 1.78 -B1M N23 C14 C15 123.272 1.50 -B1M C13 C14 C15 124.895 3.00 -B1M C14 C15 C53 118.925 1.50 -B1M C14 C15 C16 122.150 3.00 -B1M C53 C15 C16 118.925 1.50 -B1M C15 C53 H531 109.470 1.50 -B1M C15 C53 H532 109.470 1.50 -B1M C15 C53 H533 109.470 1.50 -B1M H531 C53 H532 109.470 1.50 -B1M H531 C53 H533 109.470 1.50 -B1M H532 C53 H533 109.470 1.50 -B1M N24 C16 C15 123.098 1.50 -B1M N24 C16 C17 112.181 1.50 -B1M C15 C16 C17 124.721 3.00 -B1M C16 C17 C54 110.864 1.70 -B1M C16 C17 C55 111.549 3.00 -B1M C16 C17 C18 103.889 3.00 -B1M C54 C17 C55 109.774 1.50 -B1M C54 C17 C18 113.530 3.00 -B1M C55 C17 C18 113.530 3.00 -B1M C17 C54 H541 109.463 1.50 -B1M C17 C54 H542 109.463 1.50 -B1M C17 C54 H543 109.463 1.50 -B1M H541 C54 H542 109.332 1.58 -B1M H541 C54 H543 109.332 1.58 -B1M H542 C54 H543 109.332 1.58 -B1M C17 C55 C56 115.629 1.50 -B1M C17 C55 H551 108.531 1.50 -B1M C17 C55 H552 108.531 1.50 -B1M C56 C55 H551 108.376 1.50 -B1M C56 C55 H552 108.376 1.50 -B1M H551 C55 H552 107.571 1.50 -B1M C55 C56 C57 113.194 3.00 -B1M C55 C56 H561 109.494 1.50 -B1M C55 C56 H562 109.494 1.50 -B1M C57 C56 H561 109.407 1.50 -B1M C57 C56 H562 109.407 1.50 -B1M H561 C56 H562 107.930 1.50 -B1M C56 C57 O58 121.526 2.07 -B1M C56 C57 N59 116.443 2.17 -B1M O58 C57 N59 122.032 1.50 -B1M C57 N59 C1P 123.276 3.00 -B1M C57 N59 H59 118.025 3.00 -B1M C1P N59 H59 118.699 1.50 -B1M C17 C18 C60 113.530 3.00 -B1M C17 C18 C19 103.889 3.00 -B1M C17 C18 H18 110.537 1.75 -B1M C60 C18 C19 111.549 3.00 -B1M C60 C18 H18 108.546 2.00 -B1M C19 C18 H18 110.329 2.81 -B1M C18 C60 C61 113.870 1.50 -B1M C18 C60 H601 109.421 1.50 -B1M C18 C60 H602 109.421 1.50 -B1M C61 C60 H601 108.950 1.50 -B1M C61 C60 H602 108.950 1.50 -B1M H601 C60 H602 107.658 1.50 -B1M C60 C61 O63 120.779 1.50 -B1M C60 C61 N62 116.858 1.50 -B1M O63 C61 N62 122.364 1.50 -B1M C61 N62 H621 119.975 1.50 -B1M C61 N62 H622 119.975 1.50 -B1M H621 N62 H622 120.050 3.00 -B1M N24 C19 C1 122.484 3.00 -B1M N24 C19 C18 114.215 2.95 -B1M C1 C19 C18 123.300 3.00 -B1M N59 C1P C2P 112.555 3.00 -B1M N59 C1P H1P1 108.796 1.50 -B1M N59 C1P H1P2 108.796 1.50 -B1M C2P C1P H1P1 108.903 1.50 -B1M C2P C1P H1P2 108.903 1.50 -B1M H1P1 C1P H1P2 108.043 1.50 -B1M C1P C2P C3P 112.612 3.00 -B1M C1P C2P O3 108.543 3.00 -B1M C1P C2P H2P 108.403 3.00 -B1M C3P C2P O3 109.010 1.50 -B1M C3P C2P H2P 109.577 1.50 -B1M O3 C2P H2P 109.940 1.50 -B1M C2P C3P H3P1 109.477 1.50 -B1M C2P C3P H3P2 109.477 1.50 -B1M C2P C3P H3P3 109.477 1.50 -B1M H3P1 C3P H3P2 109.425 1.50 -B1M H3P1 C3P H3P3 109.425 1.50 -B1M H3P2 C3P H3P3 109.425 1.50 -B1M C2P O3 P 120.743 1.50 -B1M O3 P O4 108.942 3.00 -B1M O3 P O5 108.942 3.00 -B1M O3 P O2 99.698 1.50 -B1M O4 P O5 118.304 1.50 -B1M O4 P O2 109.493 3.00 -B1M O5 P O2 109.493 3.00 -B1M P O2 C3R 121.082 1.50 -B1M O2 C3R C2R 111.755 2.80 -B1M O2 C3R C4R 109.279 2.42 -B1M O2 C3R H3R 110.576 1.50 -B1M C2R C3R C4R 102.511 1.50 -B1M C2R C3R H3R 110.368 2.92 -B1M C4R C3R H3R 110.726 2.46 -B1M C3R C2R O7R 112.059 3.00 -B1M C3R C2R C1R 101.348 1.50 -B1M C3R C2R H2R 110.368 2.92 -B1M O7R C2R C1R 110.814 3.00 -B1M O7R C2R H2R 110.904 1.50 -B1M C1R C2R H2R 110.342 1.91 -B1M C2R O7R HOR7 109.217 3.00 -B1M C2R C1R O6R 106.114 1.65 -B1M C2R C1R N1B 113.836 2.21 -B1M C2R C1R H1R 109.222 1.50 -B1M O6R C1R N1B 108.593 1.50 -B1M O6R C1R H1R 109.833 2.53 -B1M N1B C1R H1R 109.130 1.50 -B1M C1R O6R C4R 109.502 2.85 -B1M C3R C4R O6R 105.543 1.50 -B1M C3R C4R C5R 114.817 2.32 -B1M C3R C4R H4R 109.150 1.50 -B1M O6R C4R C5R 109.116 1.52 -B1M O6R C4R H4R 109.120 1.50 -B1M C5R C4R H4R 108.980 1.50 -B1M C4R C5R O8R 111.425 3.00 -B1M C4R C5R H5R1 109.295 2.17 -B1M C4R C5R H5R2 109.295 2.17 -B1M O8R C5R H5R1 109.289 1.50 -B1M O8R C5R H5R2 109.289 1.50 -B1M H5R1 C5R H5R2 108.243 3.00 -B1M C5R O8R HOR8 109.004 3.00 -B1M C1R N1B C8B 126.742 3.00 -B1M C1R N1B C2B 126.845 3.00 -B1M C8B N1B C2B 106.414 1.50 -B1M N1B C8B C9B 106.420 1.50 -B1M N1B C8B C7B 132.098 1.74 -B1M C9B C8B C7B 121.482 1.50 -B1M N1B C2B N3B 112.636 1.50 -B1M N1B C2B H2B 122.941 3.00 -B1M N3B C2B H2B 124.423 1.50 -B1M C2B N3B C9B 105.259 1.50 -B1M C8B C9B N3B 109.271 3.00 -B1M C8B C9B C4B 120.171 1.50 -B1M N3B C9B C4B 130.558 3.00 -B1M C9B C4B C5B 117.844 1.50 -B1M C9B C4B H4B 120.934 1.50 -B1M C5B C4B H4B 121.222 1.50 -B1M C4B C5B C6B 121.494 1.50 -B1M C4B C5B O5M 122.328 3.00 -B1M C6B C5B O5M 116.184 3.00 -B1M C5B C6B C7B 121.040 1.50 -B1M C5B C6B H6B 119.413 1.50 -B1M C7B C6B H6B 119.548 1.50 -B1M C8B C7B C6B 117.963 1.50 -B1M C8B C7B H7B 121.319 1.50 -B1M C6B C7B H7B 120.718 1.50 -B1M C5B O5M C5O 117.328 1.50 -B1M O5M C5O HO51 109.437 1.50 -B1M O5M C5O HO52 109.437 1.50 -B1M O5M C5O HO53 109.437 1.50 -B1M HO51 C5O HO52 109.501 1.55 -B1M HO51 C5O HO53 109.501 1.55 -B1M HO52 C5O HO53 109.501 1.55 -B1M N24 CO N23 90.065 6.121 -B1M N24 CO N21 90.065 6.121 -B1M N24 CO N22 180.0 9.02 -B1M N23 CO N21 180.0 9.02 -B1M N23 CO N22 90.065 6.121 -B1M N21 CO N22 90.065 6.121 +B1M CO N21 C1 125.9360 5.0 +B1M CO N21 C4 125.9360 5.0 +B1M CO N22 C6 125.6290 5.0 +B1M CO N22 C9 125.6290 5.0 +B1M CO N23 C11 125.6290 5.0 +B1M CO N23 C14 125.6290 5.0 +B1M CO N24 C16 126.8525 5.0 +B1M CO N24 C19 126.8525 5.0 +B1M C1 N21 C4 108.128 3.00 +B1M C6 N22 C9 108.742 1.50 +B1M C11 N23 C14 108.742 1.50 +B1M C16 N24 C19 106.295 3.00 +B1M N21 C1 C20 110.055 3.00 +B1M N21 C1 C2 104.755 3.00 +B1M N21 C1 C19 110.385 3.00 +B1M C20 C1 C2 113.530 3.00 +B1M C20 C1 C19 111.549 3.00 +B1M C2 C1 C19 112.049 3.00 +B1M C1 C20 H201 109.468 1.50 +B1M C1 C20 H202 109.468 1.50 +B1M C1 C20 H203 109.468 1.50 +B1M H201 C20 H202 109.496 2.13 +B1M H201 C20 H203 109.496 2.13 +B1M H202 C20 H203 109.496 2.13 +B1M C1 C2 C25 113.530 3.00 +B1M C1 C2 C26 113.530 3.00 +B1M C1 C2 C3 104.595 3.00 +B1M C25 C2 C26 110.191 1.50 +B1M C25 C2 C3 114.132 1.50 +B1M C26 C2 C3 107.144 1.50 +B1M C2 C25 H251 109.469 1.50 +B1M C2 C25 H252 109.469 1.50 +B1M C2 C25 H253 109.469 1.50 +B1M H251 C25 H252 109.332 1.58 +B1M H251 C25 H253 109.332 1.58 +B1M H252 C25 H253 109.332 1.58 +B1M C2 C26 C27 115.051 1.50 +B1M C2 C26 H261 108.507 1.50 +B1M C2 C26 H262 108.507 1.50 +B1M C27 C26 H261 108.462 1.50 +B1M C27 C26 H262 108.462 1.50 +B1M H261 C26 H262 107.490 1.50 +B1M C26 C27 O28 121.175 2.80 +B1M C26 C27 N29 116.762 3.00 +B1M O28 C27 N29 122.063 1.50 +B1M C27 N29 H291 119.975 1.50 +B1M C27 N29 H292 119.975 1.50 +B1M H291 N29 H292 120.050 3.00 +B1M C2 C3 C30 118.950 1.50 +B1M C2 C3 C4 103.889 3.00 +B1M C2 C3 H3 108.277 1.50 +B1M C30 C3 C4 111.549 3.00 +B1M C30 C3 H3 109.515 1.50 +B1M C4 C3 H3 111.033 3.00 +B1M C3 C30 C31 114.209 3.00 +B1M C3 C30 H301 108.813 1.50 +B1M C3 C30 H302 108.813 1.50 +B1M C31 C30 H301 108.703 1.50 +B1M C31 C30 H302 108.703 1.50 +B1M H301 C30 H302 107.711 1.50 +B1M C30 C31 C32 113.468 3.00 +B1M C30 C31 H311 108.869 1.50 +B1M C30 C31 H312 108.869 1.50 +B1M C32 C31 H311 108.867 1.50 +B1M C32 C31 H312 108.867 1.50 +B1M H311 C31 H312 107.930 1.50 +B1M C31 C32 O34 120.409 1.50 +B1M C31 C32 N33 117.063 2.62 +B1M O34 C32 N33 122.527 1.50 +B1M C32 N33 H331 119.917 2.87 +B1M C32 N33 H332 119.917 2.87 +B1M H331 N33 H332 120.165 3.00 +B1M N21 C4 C3 112.289 2.95 +B1M N21 C4 C5 123.194 3.00 +B1M C3 C4 C5 124.518 3.00 +B1M C4 C5 C35 118.925 1.50 +B1M C4 C5 C6 122.150 3.00 +B1M C35 C5 C6 118.925 1.50 +B1M C5 C35 H351 109.470 1.50 +B1M C5 C35 H352 109.470 1.50 +B1M C5 C35 H353 109.470 1.50 +B1M H351 C35 H352 109.470 1.50 +B1M H351 C35 H353 109.470 1.50 +B1M H352 C35 H353 109.470 1.50 +B1M N22 C6 C5 123.098 1.50 +B1M N22 C6 C7 112.181 1.50 +B1M C5 C6 C7 124.721 3.00 +B1M C6 C7 C36 110.864 1.70 +B1M C6 C7 C37 111.549 3.00 +B1M C6 C7 C8 103.889 3.00 +B1M C36 C7 C37 110.778 1.50 +B1M C36 C7 C8 111.605 1.50 +B1M C37 C7 C8 106.147 3.00 +B1M C7 C36 H361 109.463 1.50 +B1M C7 C36 H362 109.463 1.50 +B1M C7 C36 H363 109.463 1.50 +B1M H361 C36 H362 109.332 1.58 +B1M H361 C36 H363 109.332 1.58 +B1M H362 C36 H363 109.332 1.58 +B1M C7 C37 C38 115.438 2.39 +B1M C7 C37 H371 108.418 1.50 +B1M C7 C37 H372 108.418 1.50 +B1M C38 C37 H371 108.462 1.50 +B1M C38 C37 H372 108.462 1.50 +B1M H371 C37 H372 107.490 1.50 +B1M C37 C38 O39 121.175 2.80 +B1M C37 C38 N40 116.762 3.00 +B1M O39 C38 N40 122.063 1.50 +B1M C38 N40 H401 119.975 1.50 +B1M C38 N40 H402 119.975 1.50 +B1M H401 N40 H402 120.050 3.00 +B1M C7 C8 C41 114.479 1.67 +B1M C7 C8 C9 103.889 3.00 +B1M C7 C8 H8 110.439 1.50 +B1M C41 C8 C9 111.549 3.00 +B1M C41 C8 H8 109.515 1.50 +B1M C9 C8 H8 111.033 3.00 +B1M C8 C41 C42 114.209 3.00 +B1M C8 C41 H411 108.813 1.50 +B1M C8 C41 H412 108.813 1.50 +B1M C42 C41 H411 108.703 1.50 +B1M C42 C41 H412 108.703 1.50 +B1M H411 C41 H412 107.711 1.50 +B1M C41 C42 C43 113.468 3.00 +B1M C41 C42 H421 108.869 1.50 +B1M C41 C42 H422 108.869 1.50 +B1M C43 C42 H421 108.867 1.50 +B1M C43 C42 H422 108.867 1.50 +B1M H421 C42 H422 107.930 1.50 +B1M C42 C43 O44 120.409 1.50 +B1M C42 C43 N45 117.063 2.62 +B1M O44 C43 N45 122.527 1.50 +B1M C43 N45 H451 119.917 2.87 +B1M C43 N45 H452 119.917 2.87 +B1M H451 N45 H452 120.165 3.00 +B1M N22 C9 C8 113.183 1.78 +B1M N22 C9 C10 123.425 3.00 +B1M C8 C9 C10 123.392 3.00 +B1M C9 C10 C11 124.283 3.00 +B1M C9 C10 H10 117.859 2.75 +B1M C11 C10 H10 117.859 2.75 +B1M N23 C11 C10 123.534 3.00 +B1M N23 C11 C12 113.814 1.50 +B1M C10 C11 C12 122.652 2.57 +B1M C11 C12 C46 110.864 1.70 +B1M C11 C12 C47 110.864 1.70 +B1M C11 C12 C13 103.889 3.00 +B1M C46 C12 C47 109.315 1.50 +B1M C46 C12 C13 112.404 3.00 +B1M C47 C12 C13 112.404 3.00 +B1M C12 C46 H461 109.464 1.50 +B1M C12 C46 H462 109.464 1.50 +B1M C12 C46 H463 109.464 1.50 +B1M H461 C46 H462 109.332 1.58 +B1M H461 C46 H463 109.332 1.58 +B1M H462 C46 H463 109.332 1.58 +B1M C12 C47 H471 109.464 1.50 +B1M C12 C47 H472 109.464 1.50 +B1M C12 C47 H473 109.464 1.50 +B1M H471 C47 H472 109.332 1.58 +B1M H471 C47 H473 109.332 1.58 +B1M H472 C47 H473 109.332 1.58 +B1M C12 C13 C48 115.886 3.00 +B1M C12 C13 C14 103.889 3.00 +B1M C12 C13 H13 110.273 1.50 +B1M C48 C13 C14 111.549 3.00 +B1M C48 C13 H13 109.515 1.50 +B1M C14 C13 H13 111.033 3.00 +B1M C13 C48 C49 114.209 3.00 +B1M C13 C48 H481 108.813 1.50 +B1M C13 C48 H482 108.813 1.50 +B1M C49 C48 H481 108.703 1.50 +B1M C49 C48 H482 108.703 1.50 +B1M H481 C48 H482 107.711 1.50 +B1M C48 C49 C50 113.468 3.00 +B1M C48 C49 H491 108.869 1.50 +B1M C48 C49 H492 108.869 1.50 +B1M C50 C49 H491 108.867 1.50 +B1M C50 C49 H492 108.867 1.50 +B1M H491 C49 H492 107.930 1.50 +B1M C49 C50 O51 120.409 1.50 +B1M C49 C50 N52 117.063 2.62 +B1M O51 C50 N52 122.527 1.50 +B1M C50 N52 H521 119.917 2.87 +B1M C50 N52 H522 119.917 2.87 +B1M H521 N52 H522 120.165 3.00 +B1M N23 C14 C13 111.833 1.78 +B1M N23 C14 C15 123.272 1.50 +B1M C13 C14 C15 124.895 3.00 +B1M C14 C15 C53 118.925 1.50 +B1M C14 C15 C16 122.150 3.00 +B1M C53 C15 C16 118.925 1.50 +B1M C15 C53 H531 109.470 1.50 +B1M C15 C53 H532 109.470 1.50 +B1M C15 C53 H533 109.470 1.50 +B1M H531 C53 H532 109.470 1.50 +B1M H531 C53 H533 109.470 1.50 +B1M H532 C53 H533 109.470 1.50 +B1M N24 C16 C15 123.098 1.50 +B1M N24 C16 C17 112.181 1.50 +B1M C15 C16 C17 124.721 3.00 +B1M C16 C17 C54 110.864 1.70 +B1M C16 C17 C55 111.549 3.00 +B1M C16 C17 C18 103.889 3.00 +B1M C54 C17 C55 109.774 1.50 +B1M C54 C17 C18 113.530 3.00 +B1M C55 C17 C18 113.530 3.00 +B1M C17 C54 H541 109.463 1.50 +B1M C17 C54 H542 109.463 1.50 +B1M C17 C54 H543 109.463 1.50 +B1M H541 C54 H542 109.332 1.58 +B1M H541 C54 H543 109.332 1.58 +B1M H542 C54 H543 109.332 1.58 +B1M C17 C55 C56 115.629 1.50 +B1M C17 C55 H551 108.531 1.50 +B1M C17 C55 H552 108.531 1.50 +B1M C56 C55 H551 108.376 1.50 +B1M C56 C55 H552 108.376 1.50 +B1M H551 C55 H552 107.571 1.50 +B1M C55 C56 C57 113.194 3.00 +B1M C55 C56 H561 109.494 1.50 +B1M C55 C56 H562 109.494 1.50 +B1M C57 C56 H561 109.407 1.50 +B1M C57 C56 H562 109.407 1.50 +B1M H561 C56 H562 107.930 1.50 +B1M C56 C57 O58 121.526 2.07 +B1M C56 C57 N59 116.443 2.17 +B1M O58 C57 N59 122.032 1.50 +B1M C57 N59 C1P 123.276 3.00 +B1M C57 N59 H59 118.025 3.00 +B1M C1P N59 H59 118.699 1.50 +B1M C17 C18 C60 113.530 3.00 +B1M C17 C18 C19 103.889 3.00 +B1M C17 C18 H18 110.537 1.75 +B1M C60 C18 C19 111.549 3.00 +B1M C60 C18 H18 108.546 2.00 +B1M C19 C18 H18 110.329 2.81 +B1M C18 C60 C61 113.870 1.50 +B1M C18 C60 H601 109.421 1.50 +B1M C18 C60 H602 109.421 1.50 +B1M C61 C60 H601 108.950 1.50 +B1M C61 C60 H602 108.950 1.50 +B1M H601 C60 H602 107.658 1.50 +B1M C60 C61 O63 120.779 1.50 +B1M C60 C61 N62 116.858 1.50 +B1M O63 C61 N62 122.364 1.50 +B1M C61 N62 H621 119.975 1.50 +B1M C61 N62 H622 119.975 1.50 +B1M H621 N62 H622 120.050 3.00 +B1M N24 C19 C1 122.484 3.00 +B1M N24 C19 C18 114.215 2.95 +B1M C1 C19 C18 123.300 3.00 +B1M N59 C1P C2P 112.555 3.00 +B1M N59 C1P H1P1 108.796 1.50 +B1M N59 C1P H1P2 108.796 1.50 +B1M C2P C1P H1P1 108.903 1.50 +B1M C2P C1P H1P2 108.903 1.50 +B1M H1P1 C1P H1P2 108.043 1.50 +B1M C1P C2P C3P 112.612 3.00 +B1M C1P C2P O3 108.543 3.00 +B1M C1P C2P H2P 108.403 3.00 +B1M C3P C2P O3 109.010 1.50 +B1M C3P C2P H2P 109.577 1.50 +B1M O3 C2P H2P 109.940 1.50 +B1M C2P C3P H3P1 109.477 1.50 +B1M C2P C3P H3P2 109.477 1.50 +B1M C2P C3P H3P3 109.477 1.50 +B1M H3P1 C3P H3P2 109.425 1.50 +B1M H3P1 C3P H3P3 109.425 1.50 +B1M H3P2 C3P H3P3 109.425 1.50 +B1M C2P O3 P 120.743 1.50 +B1M O3 P O4 108.942 3.00 +B1M O3 P O5 108.942 3.00 +B1M O3 P O2 99.698 1.50 +B1M O4 P O5 118.304 1.50 +B1M O4 P O2 109.493 3.00 +B1M O5 P O2 109.493 3.00 +B1M P O2 C3R 121.082 1.50 +B1M O2 C3R C2R 111.755 2.80 +B1M O2 C3R C4R 109.279 2.42 +B1M O2 C3R H3R 110.576 1.50 +B1M C2R C3R C4R 102.511 1.50 +B1M C2R C3R H3R 110.368 2.92 +B1M C4R C3R H3R 110.726 2.46 +B1M C3R C2R O7R 112.059 3.00 +B1M C3R C2R C1R 101.348 1.50 +B1M C3R C2R H2R 110.368 2.92 +B1M O7R C2R C1R 110.814 3.00 +B1M O7R C2R H2R 110.904 1.50 +B1M C1R C2R H2R 110.342 1.91 +B1M C2R O7R HOR7 109.217 3.00 +B1M C2R C1R O6R 106.114 1.65 +B1M C2R C1R N1B 113.836 2.21 +B1M C2R C1R H1R 109.222 1.50 +B1M O6R C1R N1B 108.593 1.50 +B1M O6R C1R H1R 109.833 2.53 +B1M N1B C1R H1R 109.130 1.50 +B1M C1R O6R C4R 109.502 2.85 +B1M C3R C4R O6R 105.543 1.50 +B1M C3R C4R C5R 114.817 2.32 +B1M C3R C4R H4R 109.150 1.50 +B1M O6R C4R C5R 109.116 1.52 +B1M O6R C4R H4R 109.120 1.50 +B1M C5R C4R H4R 108.980 1.50 +B1M C4R C5R O8R 111.425 3.00 +B1M C4R C5R H5R1 109.295 2.17 +B1M C4R C5R H5R2 109.295 2.17 +B1M O8R C5R H5R1 109.289 1.50 +B1M O8R C5R H5R2 109.289 1.50 +B1M H5R1 C5R H5R2 108.243 3.00 +B1M C5R O8R HOR8 109.004 3.00 +B1M C1R N1B C8B 126.742 3.00 +B1M C1R N1B C2B 126.845 3.00 +B1M C8B N1B C2B 106.414 1.50 +B1M N1B C8B C9B 106.420 1.50 +B1M N1B C8B C7B 132.098 1.74 +B1M C9B C8B C7B 121.482 1.50 +B1M N1B C2B N3B 112.636 1.50 +B1M N1B C2B H2B 122.941 3.00 +B1M N3B C2B H2B 124.423 1.50 +B1M C2B N3B C9B 105.259 1.50 +B1M C8B C9B N3B 109.271 3.00 +B1M C8B C9B C4B 120.171 1.50 +B1M N3B C9B C4B 130.558 3.00 +B1M C9B C4B C5B 117.844 1.50 +B1M C9B C4B H4B 120.934 1.50 +B1M C5B C4B H4B 121.222 1.50 +B1M C4B C5B C6B 121.494 1.50 +B1M C4B C5B O5M 122.328 3.00 +B1M C6B C5B O5M 116.184 3.00 +B1M C5B C6B C7B 121.040 1.50 +B1M C5B C6B H6B 119.413 1.50 +B1M C7B C6B H6B 119.548 1.50 +B1M C8B C7B C6B 117.963 1.50 +B1M C8B C7B H7B 121.319 1.50 +B1M C6B C7B H7B 120.718 1.50 +B1M C5B O5M C5O 117.328 1.50 +B1M O5M C5O HO51 109.437 1.50 +B1M O5M C5O HO52 109.437 1.50 +B1M O5M C5O HO53 109.437 1.50 +B1M HO51 C5O HO52 109.501 1.55 +B1M HO51 C5O HO53 109.501 1.55 +B1M HO52 C5O HO53 109.501 1.55 +B1M N24 CO N21 90.04 6.16 +B1M N24 CO N22 180.0 9.67 +B1M N24 CO N23 90.04 6.16 +B1M N21 CO N22 90.04 6.16 +B1M N21 CO N23 180.0 9.67 +B1M N22 CO N23 90.04 6.16 loop_ _chem_comp_tor.comp_id @@ -1128,115 +1135,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B1M sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 -B1M sp2_sp3_26 C4 N21 C1 C20 120.000 20.0 6 -B1M sp3_sp3_97 C2 C3 C30 C31 180.000 10.0 3 -B1M sp2_sp3_32 C5 C4 C3 C30 -60.000 20.0 6 -B1M sp3_sp3_106 C3 C30 C31 C32 180.000 10.0 3 -B1M sp2_sp3_59 O34 C32 C31 C30 120.000 20.0 6 -B1M sp2_sp2_47 C31 C32 N33 H331 180.000 5.0 2 -B1M sp2_sp2_50 O34 C32 N33 H332 180.000 5.0 2 -B1M sp2_sp2_51 C3 C4 C5 C6 180.000 5.0 2 -B1M sp2_sp2_54 N21 C4 C5 C35 180.000 5.0 2 -B1M sp2_sp3_64 C4 C5 C35 H351 0.000 20.0 6 -B1M sp2_sp2_55 C35 C5 C6 C7 180.000 5.0 2 -B1M sp2_sp2_58 C4 C5 C6 N22 180.000 5.0 2 -B1M sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 -B1M sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 -B1M sp2_sp3_38 C5 C6 C7 C36 -60.000 20.0 6 -B1M sp3_sp3_116 H361 C36 C7 C37 -60.000 10.0 3 -B1M sp3_sp3_125 C38 C37 C7 C36 -60.000 10.0 3 -B1M sp3_sp3_65 C36 C7 C8 C41 60.000 10.0 3 -B1M sp2_sp3_71 O39 C38 C37 C7 120.000 20.0 6 -B1M sp2_sp2_59 C37 C38 N40 H401 180.000 5.0 2 -B1M sp2_sp2_62 O39 C38 N40 H402 180.000 5.0 2 -B1M sp3_sp3_133 C42 C41 C8 C7 180.000 10.0 3 -B1M sp2_sp3_44 C10 C9 C8 C41 -60.000 20.0 6 -B1M sp3_sp3_142 C8 C41 C42 C43 180.000 10.0 3 -B1M sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 -B1M sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 -B1M sp2_sp3_77 O44 C43 C42 C41 120.000 20.0 6 -B1M sp2_sp2_63 C42 C43 N45 H451 180.000 5.0 2 -B1M sp2_sp2_66 O44 C43 N45 H452 180.000 5.0 2 -B1M sp2_sp2_67 C11 C10 C9 C8 180.000 5.0 2 -B1M sp2_sp2_70 H10 C10 C9 N22 180.000 5.0 2 -B1M sp2_sp2_71 C9 C10 C11 C12 180.000 5.0 2 -B1M sp2_sp2_74 H10 C10 C11 N23 180.000 5.0 2 -B1M sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -B1M sp3_sp3_157 C47 C12 C46 H461 -60.000 10.0 3 -B1M sp3_sp3_166 C46 C12 C47 H471 -60.000 10.0 3 -B1M sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -B1M sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -B1M sp2_sp2_41 C18 C19 N24 C16 0.000 5.0 1 -B1M sp3_sp3_169 C12 C13 C48 C49 180.000 10.0 3 -B1M sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -B1M sp3_sp3_178 C13 C48 C49 C50 180.000 10.0 3 -B1M sp2_sp3_83 O51 C50 C49 C48 120.000 20.0 6 -B1M sp2_sp2_75 C49 C50 N52 H521 180.000 5.0 2 -B1M sp2_sp2_78 O51 C50 N52 H522 180.000 5.0 2 -B1M sp2_sp2_79 C13 C14 C15 C16 180.000 5.0 2 -B1M sp2_sp2_82 N23 C14 C15 C53 180.000 5.0 2 -B1M sp2_sp3_88 C14 C15 C53 H531 0.000 20.0 6 -B1M sp2_sp2_83 C53 C15 C16 C17 180.000 5.0 2 -B1M sp2_sp2_86 C14 C15 C16 N24 180.000 5.0 2 -B1M sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -B1M sp3_sp3_70 N21 C1 C20 H201 180.000 10.0 3 -B1M sp3_sp3_23 C20 C1 C2 C25 -60.000 10.0 3 -B1M sp2_sp3_47 N24 C19 C1 C20 -90.000 20.0 6 -B1M sp3_sp3_190 C55 C17 C54 H541 60.000 10.0 3 -B1M sp3_sp3_199 C54 C17 C55 C56 60.000 10.0 3 -B1M sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 -B1M sp3_sp3_205 C17 C55 C56 C57 180.000 10.0 3 -B1M sp2_sp3_95 O58 C57 C56 C55 120.000 20.0 6 -B1M sp2_sp2_87 C56 C57 N59 C1P 180.000 5.0 2 -B1M sp2_sp2_90 O58 C57 N59 H59 180.000 5.0 2 -B1M sp2_sp3_101 C57 N59 C1P C2P 120.000 20.0 6 -B1M sp3_sp3_214 C17 C18 C60 C61 180.000 10.0 3 -B1M sp2_sp3_20 N24 C19 C18 C60 120.000 20.0 6 -B1M sp2_sp3_107 O63 C61 C60 C18 120.000 20.0 6 -B1M sp2_sp2_91 C60 C61 N62 H621 180.000 5.0 2 -B1M sp2_sp2_94 O63 C61 N62 H622 180.000 5.0 2 -B1M sp3_sp3_223 N59 C1P C2P C3P 180.000 10.0 3 -B1M sp3_sp3_232 C1P C2P C3P H3P1 180.000 10.0 3 -B1M sp3_sp3_241 C1P C2P O3 P 180.000 10.0 3 -B1M sp3_sp3_246 C2P O3 P O4 60.000 10.0 3 -B1M sp3_sp3_248 C3R O2 P O3 -60.000 10.0 3 -B1M sp3_sp3_32 C25 C2 C3 C30 60.000 10.0 3 -B1M sp3_sp3_82 C26 C2 C25 H251 60.000 10.0 3 -B1M sp3_sp3_91 C25 C2 C26 C27 60.000 10.0 3 -B1M sp3_sp3_250 C2R C3R O2 P 180.000 10.0 3 -B1M sp3_sp3_41 O7R C2R C3R O2 60.000 10.0 3 -B1M sp3_sp3_257 O2 C3R C4R C5R 180.000 10.0 3 -B1M sp3_sp3_262 C3R C2R O7R HOR7 180.000 10.0 3 -B1M sp3_sp3_47 O6R C1R C2R O7R 60.000 10.0 3 -B1M sp3_sp3_55 C2R C1R O6R C4R 60.000 10.0 3 -B1M sp2_sp3_112 C8B N1B C1R C2R 150.000 20.0 6 -B1M sp3_sp3_59 C5R C4R O6R C1R 180.000 10.0 3 -B1M sp3_sp3_265 C3R C4R C5R O8R 180.000 10.0 3 -B1M sp3_sp3_274 C4R C5R O8R HOR8 180.000 10.0 3 -B1M const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 -B1M const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 -B1M const_95 N3B C2B N1B C8B 0.000 0.0 1 -B1M const_98 H2B C2B N1B C1R 0.000 0.0 1 -B1M const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 -B1M const_12 C7B C8B C9B C4B 0.000 0.0 1 -B1M const_99 C6B C7B C8B C9B 0.000 0.0 1 -B1M const_102 H7B C7B C8B N1B 0.000 0.0 1 -B1M const_15 N1B C2B N3B C9B 0.000 0.0 1 -B1M const_13 C8B C9B N3B C2B 0.000 0.0 1 -B1M const_17 C5B C4B C9B C8B 0.000 0.0 1 -B1M const_20 H4B C4B C9B N3B 0.000 0.0 1 -B1M const_21 C9B C4B C5B C6B 0.000 0.0 1 -B1M const_24 H4B C4B C5B O5M 0.000 0.0 1 -B1M const_25 C4B C5B C6B C7B 0.000 0.0 1 -B1M const_28 O5M C5B C6B H6B 0.000 0.0 1 -B1M sp2_sp2_103 C4B C5B O5M C5O 180.000 5.0 2 -B1M const_29 C5B C6B C7B C8B 0.000 0.0 1 -B1M const_32 H6B C6B C7B H7B 0.000 0.0 1 -B1M sp3_sp3_278 HO51 C5O O5M C5B -60.000 20.0 3 -B1M sp2_sp3_53 O28 C27 C26 C2 120.000 20.0 6 -B1M sp2_sp2_43 C26 C27 N29 H291 180.000 5.0 2 -B1M sp2_sp2_46 O28 C27 N29 H292 180.000 5.0 2 +B1M sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +B1M sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +B1M sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +B1M sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +B1M sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +B1M sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +B1M sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +B1M sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +B1M sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +B1M sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +B1M sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +B1M sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +B1M sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +B1M sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +B1M sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +B1M sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +B1M sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +B1M sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +B1M sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +B1M sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +B1M sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +B1M sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +B1M sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +B1M sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +B1M sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +B1M sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +B1M sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +B1M sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +B1M sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +B1M sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +B1M sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +B1M sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +B1M sp2_sp2_14 C1 C19 N24 C16 180.000 5.0 1 +B1M sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +B1M sp2_sp3_10 C15 C14 C13 C48 -60.000 20.0 6 +B1M sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +B1M sp2_sp3_11 O51 C50 C49 C48 120.000 20.0 6 +B1M sp2_sp2_15 C49 C50 N52 H521 180.000 5.0 2 +B1M sp2_sp2_16 N23 C14 C15 C53 180.000 5.0 2 +B1M sp2_sp3_12 C14 C15 C53 H531 0.000 20.0 6 +B1M sp2_sp2_17 C53 C15 C16 N24 0.000 5.0 2 +B1M sp2_sp3_13 C15 C16 C17 C54 -60.000 20.0 6 +B1M sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +B1M sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +B1M sp2_sp3_14 N24 C19 C1 C20 -90.000 20.0 6 +B1M sp3_sp3_15 C55 C17 C54 H541 60.000 10.0 3 +B1M sp3_sp3_16 C54 C17 C55 C56 60.000 10.0 3 +B1M sp3_sp3_17 C54 C17 C18 C60 60.000 10.0 3 +B1M sp3_sp3_18 C17 C55 C56 C57 180.000 10.0 3 +B1M sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +B1M sp2_sp2_18 C56 C57 N59 C1P 180.000 5.0 2 +B1M sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +B1M sp3_sp3_19 C17 C18 C60 C61 180.000 10.0 3 +B1M sp2_sp3_17 N24 C19 C18 C60 120.000 20.0 6 +B1M sp2_sp3_18 O63 C61 C60 C18 120.000 20.0 6 +B1M sp2_sp2_19 C60 C61 N62 H621 180.000 5.0 2 +B1M sp3_sp3_20 N59 C1P C2P C3P 180.000 10.0 3 +B1M sp3_sp3_21 C1P C2P C3P H3P1 180.000 10.0 3 +B1M sp3_sp3_22 C1P C2P O3 P 180.000 10.0 3 +B1M sp3_sp3_23 C2P O3 P O4 60.000 10.0 3 +B1M sp3_sp3_24 C3R O2 P O3 -60.000 10.0 3 +B1M sp3_sp3_25 C25 C2 C3 C30 60.000 10.0 3 +B1M sp3_sp3_26 C26 C2 C25 H251 60.000 10.0 3 +B1M sp3_sp3_27 C25 C2 C26 C27 60.000 10.0 3 +B1M sp3_sp3_28 C2R C3R O2 P 180.000 10.0 3 +B1M sp3_sp3_29 O7R C2R C3R O2 60.000 10.0 3 +B1M sp3_sp3_30 O2 C3R C4R C5R 180.000 10.0 3 +B1M sp3_sp3_31 C3R C2R O7R HOR7 180.000 10.0 3 +B1M sp3_sp3_32 O6R C1R C2R O7R 60.000 10.0 3 +B1M sp3_sp3_33 C2R C1R O6R C4R 60.000 10.0 3 +B1M sp2_sp3_19 C8B N1B C1R C2R 150.000 20.0 6 +B1M sp3_sp3_34 C5R C4R O6R C1R 180.000 10.0 3 +B1M sp3_sp3_35 C3R C4R C5R O8R 180.000 10.0 3 +B1M sp3_sp3_36 C4R C5R O8R HOR8 180.000 10.0 3 +B1M const_0 C9B C8B N1B C1R 180.000 0.0 1 +B1M const_1 N3B C2B N1B C1R 180.000 0.0 1 +B1M const_2 N1B C8B C9B N3B 0.000 0.0 1 +B1M const_3 C6B C7B C8B N1B 180.000 0.0 1 +B1M const_4 N1B C2B N3B C9B 0.000 0.0 1 +B1M const_5 C8B C9B N3B C2B 0.000 0.0 1 +B1M const_6 C5B C4B C9B C8B 0.000 0.0 1 +B1M const_7 C9B C4B C5B O5M 180.000 0.0 1 +B1M const_8 O5M C5B C6B C7B 180.000 0.0 1 +B1M sp2_sp2_20 C4B C5B O5M C5O 180.000 5.0 2 +B1M const_9 C5B C6B C7B C8B 0.000 0.0 1 +B1M sp2_sp3_20 HO51 C5O O5M C5B -60.000 20.0 3 +B1M sp2_sp3_21 O28 C27 C26 C2 120.000 20.0 6 +B1M sp2_sp2_21 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1251,22 +1237,38 @@ B1M chir_2 C2 C1 C3 C26 positive B1M chir_3 C3 C4 C2 C30 positive B1M chir_4 C7 C6 C8 C37 positive B1M chir_5 C8 C9 C7 C41 positive -B1M chir_6 C13 C14 C12 C48 positive -B1M chir_7 C17 C16 C18 C55 negative -B1M chir_8 C18 C19 C17 C60 negative -B1M chir_9 C2P O3 C1P C3P negative -B1M chir_10 P O2 O3 O5 both -B1M chir_11 C3R O2 C4R C2R positive -B1M chir_12 C2R O7R C1R C3R negative -B1M chir_13 C1R O6R N1B C2R positive -B1M chir_14 C4R O6R C3R C5R negative -B1M chir_15 C12 C11 C13 C46 both +B1M chir_6 C12 C11 C13 C46 both +B1M chir_7 C13 C14 C12 C48 positive +B1M chir_8 C17 C16 C18 C55 negative +B1M chir_9 C18 C19 C17 C60 negative +B1M chir_10 C2P O3 C1P C3P negative +B1M chir_11 P O2 O3 O5 both +B1M chir_12 C3R O2 C4R C2R positive +B1M chir_13 C2R O7R C1R C3R negative +B1M chir_14 C1R O6R N1B C2R positive +B1M chir_15 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +B1M plan-27 CO 0.060 +B1M plan-27 N21 0.060 +B1M plan-27 C1 0.060 +B1M plan-27 C4 0.060 +B1M plan-28 CO 0.060 +B1M plan-28 N22 0.060 +B1M plan-28 C6 0.060 +B1M plan-28 C9 0.060 +B1M plan-29 CO 0.060 +B1M plan-29 N23 0.060 +B1M plan-29 C11 0.060 +B1M plan-29 C14 0.060 +B1M plan-30 CO 0.060 +B1M plan-30 N24 0.060 +B1M plan-30 C16 0.060 +B1M plan-30 C19 0.060 B1M plan-1 C1R 0.020 B1M plan-1 C2B 0.020 B1M plan-1 C4B 0.020 @@ -1432,14 +1434,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B1M acedrg 290 "dictionary generator" -B1M acedrg_database 12 "data source" -B1M rdkit 2019.09.1 "Chemoinformatics tool" -B1M servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B1M servalcat 0.4.62 'optimization tool' +B1M acedrg 311 'dictionary generator' +B1M 'acedrg_database' 12 'data source' +B1M rdkit 2019.09.1 'Chemoinformatics tool' +B1M servalcat 0.4.93 'optimization tool' +B1M metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B1R.cif b/b/B1R.cif index 6408a69e72..be2d429111 100644 --- a/b/B1R.cif +++ b/b/B1R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level B1R B1R . NON-POLYMER 49 25 . data_comp_B1R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,56 +20,56 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B1R RU1 RU1 RU RU 2.00 44.490 24.300 2.843 -B1R N1 N1 N NH1 0 40.574 28.924 7.899 -B1R S1 S1 S S2 0 42.521 30.782 5.745 -B1R C2 C2 C CH1 0 43.559 29.315 6.023 -B1R N2 N2 N NH1 0 42.691 28.895 8.399 -B1R C3 C3 C CR5 0 41.459 29.110 8.895 -B1R O3 O3 O O 0 41.187 29.421 10.064 -B1R C4 C4 C CH1 0 42.689 28.463 7.016 -B1R C5 C5 C CH1 0 41.198 28.632 6.626 -B1R C6 C6 C CH2 0 41.056 29.765 5.609 -B1R C7 C7 C CH2 0 44.984 29.734 6.407 -B1R C8 C8 C CH2 0 46.069 28.650 6.508 -B1R C9 C9 C CH2 0 47.113 28.571 5.377 -B1R C10 C10 C CH2 0 46.718 27.851 4.080 -B1R C11 C11 C C 0 46.559 26.354 4.223 -B1R O12 O12 O O 0 47.578 25.682 4.214 -B1R C14 C14 C CR15 0 43.708 24.139 4.875 -B1R C15 C15 C CR15 0 43.054 25.206 4.213 -B1R C16 C16 C CR15 0 44.019 26.157 3.882 -B1R C17 C17 C CR5 -1 45.246 25.699 4.355 -B1R C18 C18 C CR15 0 45.063 24.452 4.945 -B1R C19 C19 C CR15 0 42.851 23.090 2.074 -B1R C20 C20 C CR15 0 43.987 22.264 2.242 -B1R C21 C21 C CR15 0 44.990 22.741 1.392 -B1R C22 C22 C CR15 -1 44.480 23.865 0.697 -B1R C23 C23 C CR15 0 43.166 24.083 1.119 -B1R H1 H1 H H 0 39.722 28.990 8.021 -B1R H2 H2 H H 0 43.615 28.814 5.159 -B1R H3 H3 H H 0 43.398 28.987 8.885 -B1R H4 H4 H H 0 42.950 27.513 6.966 -B1R H5 H5 H H 0 40.838 27.790 6.258 -B1R H6 H6 H H 0 40.977 29.397 4.694 -B1R H7 H7 H H 0 40.246 30.301 5.802 -B1R H8 H8 H H 0 44.935 30.184 7.277 -B1R H9 H9 H H 0 45.280 30.409 5.759 -B1R H10 H10 H H 0 45.639 27.770 6.589 -B1R H11 H11 H H 0 46.556 28.788 7.349 -B1R H12 H12 H H 0 47.909 28.123 5.738 -B1R H13 H13 H H 0 47.386 29.486 5.144 -B1R H14 H14 H H 0 47.405 28.029 3.405 -B1R H15 H15 H H 0 45.880 28.235 3.751 -B1R H114 H114 H H 0 43.299 23.359 5.208 -B1R H115 H115 H H 0 42.134 25.261 4.023 -B1R H16 H16 H H 0 43.864 26.974 3.439 -B1R H18 H18 H H 0 45.739 23.926 5.340 -B1R H19 H19 H H 0 42.030 22.999 2.524 -B1R H20 H20 H H 0 44.055 21.523 2.819 -B1R H21 H21 H H 0 45.854 22.378 1.299 -B1R H22 H22 H H 0 44.948 24.380 0.063 -B1R H23 H23 H H 0 42.592 24.764 0.816 +B1R RU1 RU1 RU RU 2.00 45.281 24.095 2.081 +B1R N1 N1 N NH1 0 40.450 30.515 9.461 +B1R S1 S1 S S2 0 41.844 30.825 6.469 +B1R C2 C2 C CH1 0 42.463 29.179 6.940 +B1R N2 N2 N NH1 0 42.421 29.592 9.474 +B1R C3 C3 C CR5 0 41.638 30.495 10.092 +B1R O3 O3 O O 0 41.951 31.181 11.077 +B1R C4 C4 C CH1 0 41.788 28.947 8.343 +B1R C5 C5 C CH1 0 40.390 29.622 8.324 +B1R C6 C6 C CH2 0 40.201 30.360 6.999 +B1R C7 C7 C CH2 0 43.993 29.078 6.808 +B1R C8 C8 C CH2 0 44.579 27.690 6.504 +B1R C9 C9 C CH2 0 44.905 27.371 5.023 +B1R C10 C10 C CH2 0 46.383 27.218 4.620 +B1R C11 C11 C C 0 46.809 25.786 4.384 +B1R O12 O12 O O 0 47.084 25.127 5.375 +B1R C14 C14 C CR15 0 47.298 23.621 1.430 +B1R C15 C15 C CR15 0 46.880 24.806 0.796 +B1R C16 C16 C CR15 0 46.642 25.764 1.797 +B1R C17 C17 C CR5 -1 46.907 25.180 3.044 +B1R C18 C18 C CR15 0 47.313 23.861 2.815 +B1R C19 C19 C CR15 0 43.452 24.068 3.257 +B1R C20 C20 C CR15 0 43.865 22.737 3.018 +B1R C21 C21 C CR15 0 43.854 22.520 1.621 +B1R C22 C22 C CR15 -1 43.434 23.717 0.996 +B1R C23 C23 C CR15 0 43.186 24.674 2.007 +B1R H1 H1 H H 0 39.799 31.017 9.722 +B1R H2 H2 H H 0 42.063 28.518 6.304 +B1R H3 H3 H H 0 43.221 29.422 9.751 +B1R H4 H4 H H 0 41.698 27.981 8.521 +B1R H5 H5 H H 0 39.677 28.952 8.454 +B1R H6 H6 H H 0 39.772 29.770 6.330 +B1R H7 H7 H H 0 39.635 31.162 7.125 +B1R H8 H8 H H 0 44.397 29.396 7.642 +B1R H9 H9 H H 0 44.279 29.698 6.104 +B1R H10 H10 H H 0 43.953 27.004 6.828 +B1R H11 H11 H H 0 45.397 27.580 7.037 +B1R H12 H12 H H 0 44.512 28.070 4.455 +B1R H13 H13 H H 0 44.439 26.537 4.794 +B1R H14 H14 H H 0 46.952 27.604 5.319 +B1R H15 H15 H H 0 46.537 27.735 3.803 +B1R H114 H114 H H 0 47.525 22.813 1.004 +B1R H115 H115 H H 0 46.777 24.934 -0.131 +B1R H16 H16 H H 0 46.352 26.650 1.653 +B1R H18 H18 H H 0 47.554 23.242 3.484 +B1R H19 H19 H H 0 43.368 24.478 4.100 +B1R H20 H20 H H 0 44.104 22.105 3.673 +B1R H21 H21 H H 0 44.085 21.720 1.183 +B1R H22 H22 H H 0 43.338 23.854 0.070 +B1R H23 H23 H H 0 42.895 25.558 1.873 loop_ _chem_comp_acedrg.comp_id @@ -136,16 +135,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B1R RU1 C14 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C15 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C16 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C17 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C18 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C19 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C20 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C21 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C22 SING n 2.18 0.03 2.18 0.03 -B1R RU1 C23 SING n 2.18 0.03 2.18 0.03 +B1R RU1 C14 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C15 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C16 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C17 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C18 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C19 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C20 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C21 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C22 SINGLE n 2.18 0.03 2.18 0.03 +B1R RU1 C23 SINGLE n 2.18 0.03 2.18 0.03 B1R N1 C3 SINGLE n 1.346 0.0100 1.346 0.0100 B1R N1 C5 SINGLE n 1.447 0.0100 1.447 0.0100 B1R S1 C2 SINGLE n 1.818 0.0148 1.818 0.0148 @@ -296,51 +295,51 @@ B1R C23 C22 H22 126.000 2.30 B1R C19 C23 C22 108.000 1.50 B1R C19 C23 H23 126.000 2.30 B1R C22 C23 H23 126.000 2.30 -B1R C19 RU1 C20 38.456 3.598 -B1R C19 RU1 C21 64.366 3.069 -B1R C19 RU1 C22 64.366 3.069 -B1R C19 RU1 C23 38.456 3.598 -B1R C19 RU1 C14 159.585 6.968 -B1R C19 RU1 C15 159.585 6.968 -B1R C19 RU1 C18 126.204 5.731 -B1R C19 RU1 C16 126.204 5.731 -B1R C19 RU1 C17 112.144 3.895 -B1R C20 RU1 C21 38.456 3.598 -B1R C20 RU1 C22 64.366 3.069 -B1R C20 RU1 C23 64.366 3.069 -B1R C20 RU1 C14 126.204 5.731 -B1R C20 RU1 C15 159.585 6.968 -B1R C20 RU1 C18 112.144 3.895 -B1R C20 RU1 C16 159.585 6.968 -B1R C20 RU1 C17 126.204 5.731 -B1R C21 RU1 C22 38.456 3.598 -B1R C21 RU1 C23 64.366 3.069 -B1R C21 RU1 C14 112.144 3.895 -B1R C21 RU1 C15 126.204 5.731 -B1R C21 RU1 C18 126.204 5.731 -B1R C21 RU1 C16 159.585 6.968 -B1R C21 RU1 C17 159.585 6.968 -B1R C22 RU1 C23 38.456 3.598 -B1R C22 RU1 C14 126.204 5.731 -B1R C22 RU1 C15 112.144 3.895 -B1R C22 RU1 C18 159.585 6.968 -B1R C22 RU1 C16 126.204 5.731 -B1R C22 RU1 C17 159.585 6.968 -B1R C23 RU1 C14 159.585 6.968 -B1R C23 RU1 C15 126.204 5.731 -B1R C23 RU1 C18 159.585 6.968 -B1R C23 RU1 C16 112.144 3.895 -B1R C23 RU1 C17 126.204 5.731 -B1R C14 RU1 C15 38.456 3.598 -B1R C14 RU1 C18 38.456 3.598 -B1R C14 RU1 C16 64.366 3.069 -B1R C14 RU1 C17 64.366 3.069 -B1R C15 RU1 C18 64.366 3.069 -B1R C15 RU1 C16 38.456 3.598 -B1R C15 RU1 C17 64.366 3.069 -B1R C18 RU1 C16 64.366 3.069 -B1R C18 RU1 C17 38.456 3.598 -B1R C16 RU1 C17 38.456 3.598 +B1R C19 RU1 C20 38.46 3.6 +B1R C19 RU1 C21 64.37 3.07 +B1R C19 RU1 C22 64.37 3.07 +B1R C19 RU1 C23 38.46 3.6 +B1R C19 RU1 C14 159.59 6.97 +B1R C19 RU1 C15 159.59 6.97 +B1R C19 RU1 C18 126.2 5.73 +B1R C19 RU1 C16 126.2 5.73 +B1R C19 RU1 C17 112.14 3.9 +B1R C20 RU1 C21 38.46 3.6 +B1R C20 RU1 C22 64.37 3.07 +B1R C20 RU1 C23 64.37 3.07 +B1R C20 RU1 C14 126.2 5.73 +B1R C20 RU1 C15 159.59 6.97 +B1R C20 RU1 C18 112.14 3.9 +B1R C20 RU1 C16 159.59 6.97 +B1R C20 RU1 C17 126.2 5.73 +B1R C21 RU1 C22 38.46 3.6 +B1R C21 RU1 C23 64.37 3.07 +B1R C21 RU1 C14 112.14 3.9 +B1R C21 RU1 C15 126.2 5.73 +B1R C21 RU1 C18 126.2 5.73 +B1R C21 RU1 C16 159.59 6.97 +B1R C21 RU1 C17 159.59 6.97 +B1R C22 RU1 C23 38.46 3.6 +B1R C22 RU1 C14 126.2 5.73 +B1R C22 RU1 C15 112.14 3.9 +B1R C22 RU1 C18 159.59 6.97 +B1R C22 RU1 C16 126.2 5.73 +B1R C22 RU1 C17 159.59 6.97 +B1R C23 RU1 C14 159.59 6.97 +B1R C23 RU1 C15 126.2 5.73 +B1R C23 RU1 C18 159.59 6.97 +B1R C23 RU1 C16 112.14 3.9 +B1R C23 RU1 C17 126.2 5.73 +B1R C14 RU1 C15 38.46 3.6 +B1R C14 RU1 C18 38.46 3.6 +B1R C14 RU1 C16 64.37 3.07 +B1R C14 RU1 C17 64.37 3.07 +B1R C15 RU1 C18 64.37 3.07 +B1R C15 RU1 C16 38.46 3.6 +B1R C15 RU1 C17 64.37 3.07 +B1R C18 RU1 C16 64.37 3.07 +B1R C18 RU1 C17 38.46 3.6 +B1R C16 RU1 C17 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -352,44 +351,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B1R sp2_sp2_33 N2 C3 N1 C5 0.000 5.0 1 -B1R sp2_sp2_36 O3 C3 N1 H1 0.000 5.0 1 -B1R sp2_sp3_7 C3 N1 C5 C4 0.000 20.0 6 -B1R sp3_sp3_52 C7 C8 C9 C10 180.000 10.0 3 -B1R sp3_sp3_61 C11 C10 C9 C8 180.000 10.0 3 -B1R sp2_sp3_14 O12 C11 C10 C9 120.000 20.0 6 -B1R sp2_sp2_41 C10 C11 C17 C16 180.000 5.0 2 -B1R sp2_sp2_44 O12 C11 C17 C18 180.000 5.0 2 -B1R const_sp2_sp2_1 C18 C14 C15 C16 0.000 0.0 1 -B1R const_sp2_sp2_4 H114 C14 C15 H115 0.000 0.0 1 -B1R const_45 C15 C14 C18 C17 0.000 0.0 1 -B1R const_48 H114 C14 C18 H18 0.000 0.0 1 -B1R const_sp2_sp2_5 C14 C15 C16 C17 0.000 0.0 1 -B1R const_sp2_sp2_8 H115 C15 C16 H16 0.000 0.0 1 -B1R const_sp2_sp2_9 C15 C16 C17 C18 0.000 0.0 1 -B1R const_12 H16 C16 C17 C11 0.000 0.0 1 -B1R const_13 C16 C17 C18 C14 0.000 0.0 1 -B1R const_16 C11 C17 C18 H18 0.000 0.0 1 -B1R sp3_sp3_2 C7 C2 S1 C6 -60.000 10.0 3 -B1R sp3_sp3_31 C5 C6 S1 C2 180.000 10.0 3 -B1R const_17 C23 C19 C20 C21 0.000 0.0 1 -B1R const_20 H19 C19 C20 H20 0.000 0.0 1 -B1R const_49 C20 C19 C23 C22 0.000 0.0 1 -B1R const_52 H19 C19 C23 H23 0.000 0.0 1 -B1R const_21 C19 C20 C21 C22 0.000 0.0 1 -B1R const_24 H20 C20 C21 H21 0.000 0.0 1 -B1R const_25 C20 C21 C22 C23 0.000 0.0 1 -B1R const_28 H21 C21 C22 H22 0.000 0.0 1 -B1R const_29 C21 C22 C23 C19 0.000 0.0 1 -B1R const_32 H22 C22 C23 H23 0.000 0.0 1 -B1R sp3_sp3_8 C7 C2 C4 N2 -60.000 10.0 3 -B1R sp3_sp3_34 S1 C2 C7 C8 180.000 10.0 3 -B1R sp2_sp2_37 N1 C3 N2 C4 0.000 5.0 1 -B1R sp2_sp2_40 O3 C3 N2 H3 0.000 5.0 1 -B1R sp2_sp3_2 C3 N2 C4 C2 120.000 20.0 6 -B1R sp3_sp3_14 C2 C4 C5 N1 180.000 10.0 3 -B1R sp3_sp3_25 N1 C5 C6 S1 180.000 10.0 3 -B1R sp3_sp3_43 C2 C7 C8 C9 180.000 10.0 3 +B1R sp2_sp2_1 O3 C3 N1 C5 180.000 5.0 1 +B1R sp2_sp3_1 C3 N1 C5 C4 0.000 20.0 6 +B1R sp3_sp3_1 C7 C8 C9 C10 180.000 10.0 3 +B1R sp3_sp3_2 C11 C10 C9 C8 180.000 10.0 3 +B1R sp2_sp3_2 O12 C11 C10 C9 120.000 20.0 6 +B1R sp2_sp2_2 C10 C11 C17 C16 180.000 5.0 2 +B1R const_0 C18 C14 C15 C16 0.000 0.0 1 +B1R const_1 C15 C14 C18 C17 0.000 0.0 1 +B1R const_2 C14 C15 C16 C17 0.000 0.0 1 +B1R const_3 C15 C16 C17 C11 180.000 0.0 1 +B1R const_4 C11 C17 C18 C14 180.000 0.0 1 +B1R sp3_sp3_3 C7 C2 S1 C6 -60.000 10.0 3 +B1R sp3_sp3_4 C5 C6 S1 C2 180.000 10.0 3 +B1R const_5 C23 C19 C20 C21 0.000 0.0 1 +B1R const_6 C20 C19 C23 C22 0.000 0.0 1 +B1R const_7 C19 C20 C21 C22 0.000 0.0 1 +B1R const_8 C20 C21 C22 C23 0.000 0.0 1 +B1R const_9 C21 C22 C23 C19 0.000 0.0 1 +B1R sp3_sp3_5 C7 C2 C4 N2 -60.000 10.0 3 +B1R sp3_sp3_6 S1 C2 C7 C8 180.000 10.0 3 +B1R sp2_sp2_3 O3 C3 N2 C4 180.000 5.0 1 +B1R sp2_sp3_3 C3 N2 C4 C2 120.000 20.0 6 +B1R sp3_sp3_7 C2 C4 C5 N1 180.000 10.0 3 +B1R sp3_sp3_8 N1 C5 C6 S1 180.000 10.0 3 +B1R sp3_sp3_9 C2 C7 C8 C9 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -476,14 +462,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B1R acedrg 290 "dictionary generator" -B1R acedrg_database 12 "data source" -B1R rdkit 2019.09.1 "Chemoinformatics tool" -B1R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B1R servalcat 0.4.62 'optimization tool' +B1R acedrg 311 'dictionary generator' +B1R 'acedrg_database' 12 'data source' +B1R rdkit 2019.09.1 'Chemoinformatics tool' +B1R servalcat 0.4.93 'optimization tool' +B1R metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B1Z.cif b/b/B1Z.cif index 4752c54111..c153daaa8e 100644 --- a/b/B1Z.cif +++ b/b/B1Z.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level B1Z B1Z Adenosylcobalamin NON-POLYMER 208 108 . data_comp_B1Z - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,215 +20,215 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B1Z CO CO CO CO 2.00 43.296 44.899 44.182 -B1Z P P P P 0 39.879 42.953 52.871 -B1Z C1 C1 C CT 0 45.443 43.199 45.292 -B1Z C2 C2 C CT 0 46.946 42.849 44.714 -B1Z C3 C3 C CH1 0 47.454 44.287 44.291 -B1Z C4 C4 C CR5 0 46.158 44.969 43.859 -B1Z C5 C5 C C 0 46.006 45.974 42.880 -B1Z C6 C6 C CR5 0 45.018 46.970 43.013 -B1Z C7 C7 C CT 0 45.047 48.484 42.680 -B1Z C8 C8 C CH1 0 43.688 48.991 43.299 -B1Z C9 C9 C CR5 0 42.954 47.665 43.442 -B1Z N0A N0A N NH2 0 38.300 47.836 36.345 -B1Z C0B C0B C CH3 0 47.507 48.543 47.091 -B1Z C10 C10 C C1 0 41.580 47.539 43.515 -B1Z C11 C11 C CR5 0 40.846 46.445 43.978 -B1Z C12 C12 C CT 0 39.397 46.498 44.479 -B1Z C13 C13 C CH1 0 39.138 44.994 44.811 -B1Z C14 C14 C CR5 0 40.450 44.301 44.420 -B1Z C15 C15 C C 0 40.697 42.931 44.346 -B1Z C16 C16 C CR5 0 41.880 42.379 44.908 -B1Z C17 C17 C CT 0 42.169 41.044 45.638 -B1Z C18 C18 C CH1 0 43.717 41.170 45.923 -B1Z C19 C19 C CH1 0 44.197 42.324 44.989 -B1Z C1A C1A C CH1 0 40.667 43.638 39.981 -B1Z N1A N1A N NRD6 0 37.471 45.679 36.506 -B1Z C1B C1B C CH3 0 46.467 48.887 49.902 -B1Z N1B N1B N NR5 0 42.493 46.242 48.310 -B1Z C1P C1P C CH2 0 39.070 39.752 51.011 -B1Z C1R C1R C CH1 0 41.633 46.142 49.483 -B1Z C20 C20 C CH3 0 45.399 43.605 46.773 -B1Z N21 N21 N NRD5 -1 45.133 44.431 44.505 -B1Z N22 N22 N NRD5 0 43.795 46.616 43.524 -B1Z N23 N23 N NRD5 0 41.415 45.214 44.083 -B1Z N24 N24 N NRD5 0 42.959 43.149 44.905 -B1Z C25 C25 C CH3 0 47.888 42.135 45.713 -B1Z C26 C26 C CH2 0 46.902 41.950 43.415 -B1Z C27 C27 C C 0 48.195 41.616 42.675 -B1Z O28 O28 O O 0 48.594 42.364 41.774 -B1Z N29 N29 N NH2 0 48.848 40.492 42.969 -B1Z C2A C2A C CH1 0 41.705 42.756 39.273 -B1Z C2B C2B C CR15 0 42.282 45.730 47.072 -B1Z C2C C2C C CR16 0 37.548 44.461 37.053 -B1Z C2P C2P C CH1 0 38.530 40.873 51.892 -B1Z O2P O2P O O2 0 40.188 43.412 51.361 -B1Z C2R C2R C CH1 0 41.854 44.899 50.334 -B1Z C30 C30 C CH2 0 48.248 45.239 45.240 -B1Z C31 C31 C CH2 0 49.772 45.271 45.048 -B1Z C32 C32 C C 0 50.485 46.191 46.020 -B1Z O33 O33 O O 0 50.668 47.376 45.718 -B1Z N34 N34 N NH2 0 50.896 45.691 47.179 -B1Z C35 C35 C CH3 0 46.799 45.869 41.579 -B1Z C36 C36 C CH3 0 46.326 49.111 43.278 -B1Z C37 C37 C CH2 0 44.969 48.785 41.133 -B1Z C38 C38 C C 0 44.923 50.217 40.615 -B1Z O39 O39 O O 0 43.829 50.753 40.405 -B1Z C3A C3A C CH1 0 42.994 43.079 40.044 -B1Z N3A N3A N NRD6 0 38.407 43.997 37.954 -B1Z N3B N3B N NRD5 0 43.253 45.981 46.224 -B1Z C3P C3P C CH3 0 37.443 40.453 52.859 -B1Z O3P O3P O O2 0 39.654 41.397 52.652 -B1Z C3R C3R C CH1 0 40.491 44.764 51.034 -B1Z N40 N40 N NH2 0 46.064 50.859 40.365 -B1Z C41 C41 C CH2 0 43.653 49.797 44.631 -B1Z C42 C42 C CH2 0 42.456 50.739 44.828 -B1Z C43 C43 C C 0 42.558 51.584 46.083 -B1Z O44 O44 O O 0 43.039 52.721 46.018 -B1Z N45 N45 N NH2 0 42.122 51.069 47.226 -B1Z C46 C46 C CH3 0 38.446 46.959 43.350 -B1Z C47 C47 C CH3 0 39.290 47.509 45.647 -B1Z C48 C48 C CH2 0 38.629 44.498 46.196 -B1Z C49 C49 C CH2 0 37.113 44.598 46.434 -B1Z C4A C4A C CH1 0 42.461 43.348 41.467 -B1Z C4B C4B C CR16 0 45.421 47.266 46.594 -B1Z C4D C4D C CR56 0 39.288 44.946 38.315 -B1Z O4P O4P O OP -1 41.110 43.123 53.695 -B1Z C4R C4R C CH1 0 39.496 45.267 49.980 -B1Z C50 C50 C C 0 36.588 43.694 47.535 -B1Z O51 O51 O O 0 36.230 44.186 48.611 -B1Z N52 N52 N NH2 0 36.515 42.388 47.305 -B1Z C53 C53 C CH3 0 39.720 42.059 43.559 -B1Z C54 C54 C CH3 0 41.789 39.808 44.768 -B1Z C55 C55 C CH2 0 41.296 41.098 46.927 -B1Z C56 C56 C CH2 0 41.438 39.994 47.993 -B1Z C57 C57 C C 0 40.164 39.711 48.761 -B1Z O58 O58 O O 0 39.287 39.014 48.227 -B1Z N59 N59 N NH1 0 40.055 40.179 50.020 -B1Z C5A C5A C CH2 -1 43.337 44.231 42.362 -B1Z C5B C5B C CR6 0 46.169 47.969 47.521 -B1Z C5E C5E C CR56 0 39.335 46.243 37.840 -B1Z O5P O5P O O 0 38.627 43.611 53.345 -B1Z C5R C5R C CH2 0 38.321 46.075 50.492 -B1Z C60 C60 C CH2 0 44.642 39.926 45.835 -B1Z C61 C61 C C 0 44.562 38.943 46.994 -B1Z O62 O62 O O 0 43.962 37.870 46.862 -B1Z N63 N63 N NH2 0 45.167 39.279 48.132 -B1Z C6A C6A C CR6 0 38.371 46.620 36.886 -B1Z O6A O6A O O2 0 41.225 44.026 41.233 -B1Z C6B C6B C CR6 0 45.682 48.129 48.854 -B1Z O6R O6R O O2 0 40.265 46.090 49.073 -B1Z N7A N7A N NRD5 0 40.376 46.944 38.433 -B1Z O7A O7A O OH1 0 41.309 41.400 39.341 -B1Z C7B C7B C CR16 0 44.455 47.585 49.211 -B1Z O7R O7R O OH1 0 42.199 43.768 49.555 -B1Z C8A C8A C CR15 0 40.928 46.069 39.237 -B1Z O8A O8A O OH1 0 43.920 42.000 39.983 -B1Z C8B C8B C CR56 0 43.715 46.884 48.263 -B1Z O8R O8R O OH1 0 37.375 45.264 51.169 -B1Z N9A N9A N NR5 0 40.318 44.840 39.219 -B1Z C9B C9B C CR56 0 44.185 46.727 46.955 -B1Z H3 H3 H H 0 47.997 44.177 43.483 -B1Z H8 H8 H H 0 43.166 49.495 42.623 -B1Z HN0A HN0A H H 0 37.676 48.022 35.751 -B1Z HN0B HN0B H H 0 38.877 48.457 36.582 -B1Z H0B H0B H H 0 47.515 49.505 47.227 -B1Z H0BA H0BA H H 0 47.665 48.359 46.150 -B1Z H0BB H0BB H H 0 48.222 48.136 47.611 -B1Z H10 H10 H H 0 41.092 48.327 43.337 -B1Z H13 H13 H H 0 38.504 44.635 44.136 -B1Z H18 H18 H H 0 43.806 41.509 46.853 -B1Z H101 H101 H H 0 44.338 41.917 44.105 -B1Z H1A H1A H H 0 39.825 43.094 40.150 -B1Z H1B H1B H H 0 45.957 48.944 50.728 -B1Z H1BA H1BA H H 0 46.650 49.790 49.590 -B1Z H1BB H1BB H H 0 47.305 48.429 50.082 -B1Z H1P H1P H H 0 38.312 39.326 50.546 -B1Z H1PA H1PA H H 0 39.488 39.071 51.589 -B1Z H1R H1R H H 0 41.764 46.951 50.047 -B1Z H20 H20 H H 0 44.493 43.843 47.036 -B1Z H20A H20A H H 0 45.970 44.371 46.925 -B1Z H20B H20B H H 0 45.699 42.869 47.337 -B1Z H25 H25 H H 0 47.558 41.239 45.899 -B1Z H25A H25A H H 0 47.940 42.630 46.549 -B1Z H25B H25B H H 0 48.785 42.072 45.338 -B1Z H26 H26 H H 0 46.293 42.377 42.762 -B1Z H26A H26A H H 0 46.486 41.085 43.658 -B1Z HN29 HN29 H H 0 49.594 40.286 42.534 -B1Z HN2A HN2A H H 0 48.551 39.947 43.606 -B1Z H2A H2A H H 0 41.797 43.038 38.331 -B1Z H2B H2B H H 0 41.512 45.243 46.862 -B1Z H2C H2C H H 0 36.898 43.841 36.755 -B1Z H2P H2P H H 0 38.175 41.575 51.284 -B1Z H2R H2R H H 0 42.551 45.078 51.015 -B1Z H30 H30 H H 0 48.064 44.995 46.172 -B1Z H30A H30A H H 0 47.913 46.157 45.113 -B1Z H31 H31 H H 0 49.967 45.560 44.145 -B1Z H31A H31A H H 0 50.121 44.373 45.154 -B1Z HN34 HN34 H H 0 51.315 46.220 47.755 -B1Z HN3A HN3A H H 0 50.763 44.838 47.397 -B1Z H35 H35 H H 0 47.158 44.975 41.474 -B1Z H35A H35A H H 0 47.528 46.510 41.594 -B1Z H35B H35B H H 0 46.216 46.063 40.830 -B1Z H36 H36 H H 0 46.293 50.084 43.191 -B1Z H36A H36A H H 0 47.109 48.773 42.801 -B1Z H36B H36B H H 0 46.402 48.871 44.217 -B1Z H37 H37 H H 0 44.189 48.326 40.782 -B1Z H37A H37A H H 0 45.736 48.368 40.715 -B1Z H3A H3A H H 0 43.414 43.900 39.674 -B1Z H3P H3P H H 0 37.155 41.224 53.376 -B1Z H3PA H3PA H H 0 37.788 39.771 53.461 -B1Z H3PB H3PB H H 0 36.686 40.095 52.364 -B1Z H3R H3R H H 0 40.480 45.329 51.845 -B1Z HN40 HN40 H H 0 46.045 51.691 40.056 -B1Z HN4A HN4A H H 0 46.848 50.464 40.510 -B1Z H41 H41 H H 0 44.464 50.341 44.703 -B1Z H41A H41A H H 0 43.662 49.163 45.380 -B1Z H42 H42 H H 0 41.646 50.211 44.872 -B1Z H42A H42A H H 0 42.388 51.326 44.061 -B1Z HN45 HN45 H H 0 42.175 51.553 47.968 -B1Z HN4B HN4B H H 0 41.776 50.250 47.269 -B1Z H46 H46 H H 0 37.517 46.901 43.652 -B1Z H46A H46A H H 0 38.567 46.391 42.563 -B1Z H46B H46B H H 0 38.646 47.885 43.104 -B1Z H47 H47 H H 0 39.498 48.411 45.331 -B1Z H47A H47A H H 0 39.922 47.264 46.348 -B1Z H47B H47B H H 0 38.383 47.500 46.014 -B1Z H48 H48 H H 0 39.088 44.997 46.906 -B1Z H48A H48A H H 0 38.883 43.554 46.303 -B1Z H49 H49 H H 0 36.649 44.376 45.612 -B1Z H49A H49A H H 0 36.894 45.514 46.656 -B1Z H4A H4A H H 0 42.308 42.493 41.946 -B1Z H4B H4B H H 0 45.744 47.157 45.718 -B1Z H4R H4R H H 0 39.144 44.489 49.477 -B1Z HN52 HN52 H H 0 36.207 41.852 47.942 -B1Z HN5A HN5A H H 0 36.768 42.034 46.529 -B1Z H53 H53 H H 0 39.087 42.615 43.078 -B1Z H53A H53A H H 0 39.239 41.480 44.171 -B1Z H53B H53B H H 0 40.211 41.519 42.920 -B1Z H54 H54 H H 0 42.079 38.987 45.206 -B1Z H54A H54A H H 0 42.218 39.879 43.894 -B1Z H54B H54B H H 0 40.826 39.766 44.650 -B1Z H55 H55 H H 0 40.357 41.124 46.650 -B1Z H55A H55A H H 0 41.477 41.950 47.373 -B1Z H56 H56 H H 0 42.134 40.250 48.615 -B1Z H56A H56A H H 0 41.723 39.174 47.571 -B1Z HN59 HN59 H H 0 40.667 40.753 50.279 -B1Z H5AA H5AA H H 0 44.180 43.808 42.337 -B1Z H5AB H5AB H H 0 43.408 45.032 41.867 -B1Z H5R H5R H H 0 37.883 46.513 49.734 -B1Z H5RA H5RA H H 0 38.638 46.778 51.097 -B1Z H60 H60 H H 0 45.561 40.230 45.781 -B1Z H60A H60A H H 0 44.463 39.447 45.008 -B1Z HN63 HN63 H H 0 45.141 38.727 48.826 -B1Z HN6A HN6A H H 0 45.596 40.056 48.206 -B1Z HO7A HO7A H H 0 41.810 40.923 38.863 -B1Z H7B H7B H H 0 44.128 47.695 50.100 -B1Z HO7R HO7R H H 0 42.432 43.129 50.051 -B1Z H8A H8A H H 0 41.671 46.264 39.782 -B1Z HO8A HO8A H H 0 44.661 42.227 40.308 -B1Z HO8R HO8R H H 0 36.737 45.751 51.438 +B1Z CO CO CO CO 2.00 43.329 45.016 44.275 +B1Z P P P P 0 39.810 42.382 52.691 +B1Z C1 C1 C CT 0 45.373 43.253 45.495 +B1Z C2 C2 C CT 0 46.903 42.859 45.031 +B1Z C3 C3 C CH1 0 47.472 44.293 44.694 +B1Z C4 C4 C CR5 0 46.239 45.032 44.170 +B1Z C5 C5 C C 0 46.246 46.065 43.197 +B1Z C6 C6 C CR5 0 45.217 47.053 43.173 +B1Z C7 C7 C CT 0 45.147 48.471 42.539 +B1Z C8 C8 C CH1 0 43.904 49.088 43.282 +B1Z C9 C9 C CR5 0 43.154 47.794 43.569 +B1Z N0A N0A N NH2 0 37.582 47.880 37.219 +B1Z C0B C0B C CH3 0 47.219 48.619 47.453 +B1Z C10 C10 C C1 0 41.784 47.725 43.644 +B1Z C11 C11 C CR5 0 40.963 46.630 43.892 +B1Z C12 C12 C CT 0 39.434 46.682 43.856 +B1Z C13 C13 C CH1 0 39.096 45.271 44.424 +B1Z C14 C14 C CR5 0 40.423 44.499 44.316 +B1Z C15 C15 C C 0 40.627 43.096 44.307 +B1Z C16 C16 C CR5 0 41.819 42.499 44.874 +B1Z C17 C17 C CT 0 42.101 41.090 45.476 +B1Z C18 C18 C CH1 0 43.602 41.224 45.951 +B1Z C19 C19 C CH1 0 44.149 42.395 45.081 +B1Z C1A C1A C CH1 0 40.758 43.633 40.122 +B1Z N1A N1A N NRD6 0 36.625 45.947 38.063 +B1Z C1B C1B C CH3 0 46.111 48.784 50.259 +B1Z N1B N1B N NR5 0 42.251 46.115 48.436 +B1Z C1P C1P C CH2 0 38.941 39.249 50.670 +B1Z C1R C1R C CH1 0 41.368 45.921 49.580 +B1Z C20 C20 C CH3 0 45.208 43.644 46.971 +B1Z N21 N21 N NRD5 -1 45.137 44.487 44.682 +B1Z N22 N22 N NRD5 1 43.972 46.724 43.688 +B1Z N23 N23 N NRD5 1 41.465 45.376 44.106 +B1Z N24 N24 N NRD5 1 42.931 43.235 44.880 +B1Z C25 C25 C CH3 0 47.743 42.098 46.085 +B1Z C26 C26 C CH2 0 46.963 42.004 43.702 +B1Z C27 C27 C C 0 48.310 41.693 43.055 +B1Z O28 O28 O O 0 48.750 42.447 42.178 +B1Z N29 N29 N NH2 0 48.964 40.580 43.390 +B1Z C2A C2A C CH1 0 41.833 42.816 39.388 +B1Z C2B C2B C CR15 0 42.082 45.673 47.165 +B1Z C2C C2C C CR16 0 36.771 44.786 38.711 +B1Z C2P C2P C CH1 0 38.442 40.383 51.561 +B1Z O2P O2P O O2 0 40.011 43.001 51.220 +B1Z C2R C2R C CH1 0 41.630 44.644 50.368 +B1Z C30 C30 C CH2 0 48.204 45.199 45.738 +B1Z C31 C31 C CH2 0 49.738 45.207 45.681 +B1Z C32 C32 C C 0 50.372 46.099 46.731 +B1Z O33 O33 O O 0 50.670 47.265 46.446 +B1Z N34 N34 N NH2 0 50.589 45.593 47.939 +B1Z C35 C35 C CH3 0 47.414 46.120 42.209 +B1Z C36 C36 C CH3 0 46.452 49.279 42.750 +B1Z C37 C37 C CH2 0 44.805 48.390 41.000 +B1Z C38 C38 C C 0 44.694 49.663 40.172 +B1Z O39 O39 O O 0 43.600 50.233 40.085 +B1Z C3A C3A C CH1 0 43.120 43.186 40.145 +B1Z N3A N3A N NRD6 0 37.871 44.240 39.219 +B1Z N3B N3B N NRD5 1 43.070 45.986 46.359 +B1Z C3P C3P C CH3 0 37.329 39.985 52.507 +B1Z O3P O3P O O2 0 39.581 40.851 52.337 +B1Z C3R C3R C CH1 0 40.259 44.389 51.016 +B1Z N40 N40 N NH2 0 45.766 50.126 39.530 +B1Z C41 C41 C CH2 0 44.116 49.972 44.545 +B1Z C42 C42 C CH2 0 42.882 50.586 45.222 +B1Z C43 C43 C C 0 43.227 51.604 46.292 +B1Z O44 O44 O O 0 43.269 51.256 47.478 +B1Z N45 N45 N NH2 0 43.476 52.853 45.917 +B1Z C46 C46 C CH3 0 38.965 46.798 42.389 +B1Z C47 C47 C CH3 0 38.876 47.898 44.638 +B1Z C48 C48 C CH2 0 38.491 45.049 45.841 +B1Z C49 C49 C CH2 0 36.955 45.059 45.908 +B1Z C4A C4A C CH1 0 42.599 43.464 41.568 +B1Z C4B C4B C CR16 0 45.184 47.311 46.847 +B1Z C4D C4D C CR56 0 38.943 45.024 39.011 +B1Z O4P O4P O OP -1 41.097 42.484 53.436 +B1Z C4R C4R C CH1 0 39.260 44.936 49.987 +B1Z C50 C50 C C 0 36.384 45.147 47.310 +B1Z O51 O51 O O 0 35.989 46.237 47.741 +B1Z N52 N52 N NH2 0 36.312 44.036 48.032 +B1Z C53 C53 C CH3 0 39.519 42.205 43.736 +B1Z C54 C54 C CH3 0 41.880 39.976 44.408 +B1Z C55 C55 C CH2 0 41.124 40.916 46.681 +B1Z C56 C56 C CH2 0 41.249 39.694 47.611 +B1Z C57 C57 C C 0 39.992 39.383 48.397 +B1Z O58 O58 O O 0 39.012 38.911 47.799 +B1Z N59 N59 N NH1 0 39.984 39.633 49.722 +B1Z C5A C5A C CH2 -1 43.449 44.395 42.446 +B1Z C5B C5B C CR6 0 45.890 47.986 47.826 +B1Z C5E C5E C CR56 0 38.948 46.244 38.360 +B1Z O5P O5P O O 0 38.594 42.979 53.317 +B1Z C5R C5R C CH2 0 38.069 45.686 50.548 +B1Z C60 C60 C CH2 0 44.538 39.980 45.995 +B1Z C61 C61 C C 0 44.708 39.293 47.345 +B1Z O62 O62 O O 0 44.220 38.174 47.539 +B1Z N63 N63 N NH2 0 45.423 39.917 48.280 +B1Z C6A C6A C CR6 0 37.720 46.720 37.863 +B1Z O6A O6A O O2 0 41.348 44.105 41.328 +B1Z C6B C6B C CR6 0 45.371 48.061 49.154 +B1Z O6R O6R O O2 0 40.013 45.829 49.136 +B1Z N7A N7A N NRD5 0 40.229 46.776 38.329 +B1Z O7A O7A O OH1 0 41.506 41.440 39.439 +B1Z C7B C7B C CR16 0 44.154 47.462 49.455 +B1Z O7R O7R O OH1 0 42.061 43.580 49.539 +B1Z C8A C8A C CR15 0 40.957 45.885 38.955 +B1Z O8A O8A O OH1 0 44.077 42.135 40.089 +B1Z C8B C8B C CR56 0 43.455 46.793 48.454 +B1Z O8R O8R O OH1 0 37.109 44.806 51.111 +B1Z N9A N9A N NR5 0 40.246 44.793 39.388 +B1Z C9B C9B C CR56 0 43.957 46.723 47.150 +B1Z H3 H3 H H 0 48.085 44.186 43.939 +B1Z H8 H8 H H 0 43.344 49.605 42.646 +B1Z HN0A HN0A H H 0 36.790 48.136 36.930 +B1Z HN0B HN0B H H 0 38.285 48.393 37.082 +B1Z H0B H0B H H 0 47.204 49.569 47.661 +B1Z H0BA H0BA H H 0 47.387 48.511 46.502 +B1Z H0BB H0BB H H 0 47.938 48.191 47.949 +B1Z H10 H10 H H 0 41.345 48.541 43.463 +B1Z H13 H13 H H 0 38.480 44.833 43.782 +B1Z H18 H18 H H 0 43.570 41.574 46.880 +B1Z H101 H101 H H 0 44.367 41.993 44.210 +B1Z H1A H1A H H 0 39.985 43.021 40.363 +B1Z H1B H1B H H 0 45.583 48.781 51.075 +B1Z H1BA H1BA H H 0 46.273 49.707 50.000 +B1Z H1BB H1BB H H 0 46.959 48.340 50.432 +B1Z H1P H1P H H 0 38.175 38.879 50.173 +B1Z H1PA H1PA H H 0 39.299 38.532 51.246 +B1Z H1R H1R H H 0 41.453 46.703 50.188 +B1Z H20 H20 H H 0 44.282 43.857 47.168 +B1Z H20A H20A H H 0 45.748 44.420 47.173 +B1Z H20B H20B H H 0 45.478 42.911 47.549 +B1Z H25 H25 H H 0 47.381 41.205 46.219 +B1Z H25A H25A H H 0 47.735 42.570 46.935 +B1Z H25B H25B H H 0 48.667 42.024 45.785 +B1Z H26 H26 H H 0 46.408 42.456 43.018 +B1Z H26A H26A H H 0 46.529 41.132 43.880 +B1Z HN29 HN29 H H 0 49.753 40.403 43.025 +B1Z HN2A HN2A H H 0 48.613 40.005 43.971 +B1Z H2A H2A H H 0 41.896 43.118 38.450 +B1Z H2B H2B H H 0 41.335 45.169 46.912 +B1Z H2C H2C H H 0 35.978 44.282 38.824 +B1Z H2P H2P H H 0 38.120 41.107 50.961 +B1Z H2R H2R H H 0 42.296 44.821 51.080 +B1Z H30 H30 H H 0 47.937 44.931 46.642 +B1Z H30A H30A H H 0 47.897 46.127 45.614 +B1Z H31 H31 H H 0 50.019 45.508 44.804 +B1Z H31A H31A H H 0 50.062 44.303 45.803 +B1Z HN34 HN34 H H 0 50.959 46.103 48.563 +B1Z HN3A HN3A H H 0 50.373 44.753 48.140 +B1Z H35 H35 H H 0 47.616 45.225 41.894 +B1Z H35A H35A H H 0 48.194 46.491 42.649 +B1Z H35B H35B H H 0 47.185 46.670 41.447 +B1Z H36 H36 H H 0 46.287 50.229 42.587 +B1Z H36A H36A H H 0 47.135 48.976 42.126 +B1Z H36B H36B H H 0 46.777 49.153 43.662 +B1Z H37 H37 H H 0 43.968 47.909 40.902 +B1Z H37A H37A H H 0 45.480 47.838 40.579 +B1Z H3A H3A H H 0 43.511 44.014 39.759 +B1Z H3P H3P H H 0 37.062 40.756 53.034 +B1Z H3PA H3PA H H 0 37.641 39.281 53.101 +B1Z H3PB H3PB H H 0 36.566 39.664 51.997 +B1Z H3R H3R H H 0 40.207 44.881 51.872 +B1Z HN40 HN40 H H 0 45.705 50.866 39.044 +B1Z HN4A HN4A H H 0 46.546 49.702 39.586 +B1Z H41 H41 H H 0 44.703 50.721 44.301 +B1Z H41A H41A H H 0 44.593 49.443 45.213 +B1Z H42 H42 H H 0 42.359 49.878 45.624 +B1Z H42A H42A H H 0 42.334 51.016 44.549 +B1Z HN45 HN45 H H 0 43.679 53.459 46.532 +B1Z HN4B HN4B H H 0 43.445 53.100 45.062 +B1Z H46 H46 H H 0 37.988 46.746 42.346 +B1Z H46A H46A H H 0 39.349 46.069 41.862 +B1Z H46B H46B H H 0 39.260 47.651 42.013 +B1Z H47 H47 H H 0 39.089 48.729 44.167 +B1Z H47A H47A H H 0 39.279 47.928 45.527 +B1Z H47B H47B H H 0 37.905 47.820 44.726 +B1Z H48 H48 H H 0 38.837 45.735 46.455 +B1Z H48A H48A H H 0 38.798 44.178 46.183 +B1Z H49 H49 H H 0 36.623 44.251 45.491 +B1Z H49A H49A H H 0 36.623 45.811 45.396 +B1Z H4A H4A H H 0 42.466 42.613 42.063 +B1Z H4B H4B H H 0 45.528 47.260 45.972 +B1Z H4R H4R H H 0 38.925 44.184 49.437 +B1Z HN52 HN52 H H 0 35.980 44.073 48.855 +B1Z HN5A HN5A H H 0 36.587 43.252 47.714 +B1Z H53 H53 H H 0 38.777 42.735 43.412 +B1Z H53A H53A H H 0 39.198 41.601 44.423 +B1Z H53B H53B H H 0 39.874 41.690 42.996 +B1Z H54 H54 H H 0 42.091 39.103 44.782 +B1Z H54A H54A H H 0 42.453 40.145 43.635 +B1Z H54B H54B H H 0 40.957 39.964 44.123 +B1Z H55 H55 H H 0 40.212 40.917 46.333 +B1Z H55A H55A H H 0 41.205 41.712 47.244 +B1Z H56 H56 H H 0 41.979 39.846 48.227 +B1Z H56A H56A H H 0 41.479 38.915 47.086 +B1Z HN59 HN59 H H 0 40.675 40.070 50.041 +B1Z H5AA H5AA H H 0 44.315 44.021 42.426 +B1Z H5AB H5AB H H 0 43.475 45.204 41.959 +B1Z H5R H5R H H 0 37.650 46.201 49.830 +B1Z H5RA H5RA H H 0 38.364 46.324 51.232 +B1Z H60 H60 H H 0 45.419 40.244 45.695 +B1Z H60A H60A H H 0 44.230 39.315 45.362 +B1Z HN63 HN63 H H 0 45.519 39.549 49.081 +B1Z HN6A HN6A H H 0 45.821 40.690 48.106 +B1Z HO7A HO7A H H 0 42.023 40.997 38.946 +B1Z H7B H7B H H 0 43.804 47.516 50.340 +B1Z HO7R HO7R H H 0 42.316 42.928 50.006 +B1Z H8A H8A H H 0 41.885 45.976 39.088 +B1Z HO8A HO8A H H 0 44.815 42.389 40.403 +B1Z HO8R HO8R H H 0 36.462 45.261 51.412 loop_ _chem_comp_acedrg.comp_id @@ -454,12 +453,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B1Z CO N21 SING n 1.89 0.02 1.89 0.02 -B1Z CO N22 SING n 1.89 0.02 1.89 0.02 -B1Z CO N24 SING n 1.89 0.02 1.89 0.02 -B1Z CO N3B SING n 2.07 0.06 2.07 0.06 -B1Z N23 CO SING n 1.89 0.02 1.89 0.02 -B1Z C5A CO SING n 1.88 0.02 1.88 0.02 +B1Z CO N21 SINGLE n 1.89 0.02 1.89 0.02 +B1Z CO N22 SINGLE n 1.89 0.02 1.89 0.02 +B1Z CO N24 SINGLE n 1.89 0.02 1.89 0.02 +B1Z CO N3B SINGLE n 2.07 0.06 2.07 0.06 +B1Z N23 CO SINGLE n 1.89 0.02 1.89 0.02 +B1Z C5A CO SINGLE n 1.88 0.02 1.88 0.02 B1Z P O2P SINGLE n 1.607 0.0100 1.607 0.0100 B1Z P O3P SINGLE n 1.584 0.0100 1.584 0.0100 B1Z P O4P SINGLE n 1.491 0.0100 1.491 0.0100 @@ -685,421 +684,431 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -B1Z CO C5A C4A 109.47 5.0 -B1Z CO C5A H5AA 109.47 5.0 -B1Z CO C5A H5AB 109.47 5.0 -B1Z O2P P O3P 99.698 1.50 -B1Z O2P P O4P 109.493 3.00 -B1Z O2P P O5P 109.493 3.00 -B1Z O3P P O4P 108.942 3.00 -B1Z O3P P O5P 108.942 3.00 -B1Z O4P P O5P 118.304 1.50 -B1Z C2 C1 C19 114.334 3.00 -B1Z C2 C1 C20 113.530 3.00 -B1Z C2 C1 N21 104.755 3.00 -B1Z C19 C1 C20 111.229 3.00 -B1Z C19 C1 N21 108.813 3.00 -B1Z C20 C1 N21 110.055 3.00 -B1Z C1 C2 C3 104.595 3.00 -B1Z C1 C2 C25 113.530 3.00 -B1Z C1 C2 C26 113.530 3.00 -B1Z C3 C2 C25 114.132 1.50 -B1Z C3 C2 C26 107.144 1.50 -B1Z C25 C2 C26 110.191 1.50 -B1Z C2 C3 C4 103.889 3.00 -B1Z C2 C3 C30 118.950 1.50 -B1Z C2 C3 H3 108.277 1.50 -B1Z C4 C3 C30 111.549 3.00 -B1Z C4 C3 H3 111.033 3.00 -B1Z C30 C3 H3 109.515 1.50 -B1Z C3 C4 C5 124.518 3.00 -B1Z C3 C4 N21 112.289 2.95 -B1Z C5 C4 N21 123.194 3.00 -B1Z C4 C5 C6 122.150 3.00 -B1Z C4 C5 C35 118.925 1.50 -B1Z C6 C5 C35 118.925 1.50 -B1Z C5 C6 C7 124.721 3.00 -B1Z C5 C6 N22 123.098 1.50 -B1Z C7 C6 N22 112.181 1.50 -B1Z C6 C7 C8 103.889 3.00 -B1Z C6 C7 C36 110.864 1.70 -B1Z C6 C7 C37 111.549 3.00 -B1Z C8 C7 C36 111.605 1.50 -B1Z C8 C7 C37 106.147 3.00 -B1Z C36 C7 C37 110.778 1.50 -B1Z C7 C8 C9 103.889 3.00 -B1Z C7 C8 C41 114.479 1.67 -B1Z C7 C8 H8 110.439 1.50 -B1Z C9 C8 C41 111.549 3.00 -B1Z C9 C8 H8 111.033 3.00 -B1Z C41 C8 H8 109.515 1.50 -B1Z C8 C9 C10 123.392 3.00 -B1Z C8 C9 N22 113.183 1.78 -B1Z C10 C9 N22 123.425 3.00 -B1Z C6A N0A HN0A 119.818 3.00 -B1Z C6A N0A HN0B 119.818 3.00 -B1Z HN0A N0A HN0B 120.363 3.00 -B1Z C5B C0B H0B 109.570 1.50 -B1Z C5B C0B H0BA 109.570 1.50 -B1Z C5B C0B H0BB 109.570 1.50 -B1Z H0B C0B H0BA 109.334 1.91 -B1Z H0B C0B H0BB 109.334 1.91 -B1Z H0BA C0B H0BB 109.334 1.91 -B1Z C9 C10 C11 124.283 3.00 -B1Z C9 C10 H10 117.859 2.75 -B1Z C11 C10 H10 117.859 2.75 -B1Z C10 C11 C12 122.652 2.57 -B1Z C10 C11 N23 123.534 3.00 -B1Z C12 C11 N23 113.814 1.50 -B1Z C11 C12 C13 103.889 3.00 -B1Z C11 C12 C46 110.864 1.70 -B1Z C11 C12 C47 110.864 1.70 -B1Z C13 C12 C46 112.404 3.00 -B1Z C13 C12 C47 112.404 3.00 -B1Z C46 C12 C47 109.315 1.50 -B1Z C12 C13 C14 103.889 3.00 -B1Z C12 C13 C48 115.886 3.00 -B1Z C12 C13 H13 110.273 1.50 -B1Z C14 C13 C48 111.549 3.00 -B1Z C14 C13 H13 111.033 3.00 -B1Z C48 C13 H13 109.515 1.50 -B1Z C13 C14 C15 124.895 3.00 -B1Z C13 C14 N23 111.833 1.78 -B1Z C15 C14 N23 123.272 1.50 -B1Z C14 C15 C16 122.150 3.00 -B1Z C14 C15 C53 118.925 1.50 -B1Z C16 C15 C53 118.925 1.50 -B1Z C15 C16 C17 124.518 3.00 -B1Z C15 C16 N24 123.194 3.00 -B1Z C17 C16 N24 112.289 2.95 -B1Z C16 C17 C18 103.889 3.00 -B1Z C16 C17 C54 110.864 1.70 -B1Z C16 C17 C55 111.549 3.00 -B1Z C18 C17 C54 111.996 1.50 -B1Z C18 C17 C55 110.822 1.50 -B1Z C54 C17 C55 109.774 1.50 -B1Z C17 C18 C19 104.595 3.00 -B1Z C17 C18 C60 115.816 1.50 -B1Z C17 C18 H18 107.985 1.50 -B1Z C19 C18 C60 114.226 3.00 -B1Z C19 C18 H18 107.700 2.40 -B1Z C60 C18 H18 108.011 1.50 -B1Z C1 C19 C18 114.334 3.00 -B1Z C1 C19 N24 108.813 3.00 -B1Z C1 C19 H101 108.123 1.50 -B1Z C18 C19 N24 104.755 3.00 -B1Z C18 C19 H101 110.152 2.22 -B1Z N24 C19 H101 110.121 1.50 -B1Z C2A C1A O6A 106.114 1.65 -B1Z C2A C1A N9A 113.380 2.77 -B1Z C2A C1A H1A 109.222 1.50 -B1Z O6A C1A N9A 108.577 1.50 -B1Z O6A C1A H1A 109.833 2.53 -B1Z N9A C1A H1A 109.411 1.50 -B1Z C2C N1A C6A 118.603 1.50 -B1Z C6B C1B H1B 109.570 1.50 -B1Z C6B C1B H1BA 109.570 1.50 -B1Z C6B C1B H1BB 109.570 1.50 -B1Z H1B C1B H1BA 109.334 1.91 -B1Z H1B C1B H1BB 109.334 1.91 -B1Z H1BA C1B H1BB 109.334 1.91 -B1Z C1R N1B C2B 126.845 3.00 -B1Z C1R N1B C8B 126.742 3.00 -B1Z C2B N1B C8B 106.414 1.50 -B1Z C2P C1P N59 112.555 3.00 -B1Z C2P C1P H1P 108.903 1.50 -B1Z C2P C1P H1PA 108.903 1.50 -B1Z N59 C1P H1P 108.796 1.50 -B1Z N59 C1P H1PA 108.796 1.50 -B1Z H1P C1P H1PA 108.043 1.50 -B1Z N1B C1R C2R 113.836 2.21 -B1Z N1B C1R O6R 108.593 1.50 -B1Z N1B C1R H1R 109.130 1.50 -B1Z C2R C1R O6R 106.114 1.65 -B1Z C2R C1R H1R 109.222 1.50 -B1Z O6R C1R H1R 109.833 2.53 -B1Z C1 C20 H20 109.484 1.50 -B1Z C1 C20 H20A 109.484 1.50 -B1Z C1 C20 H20B 109.484 1.50 -B1Z H20 C20 H20A 109.496 2.13 -B1Z H20 C20 H20B 109.496 2.13 -B1Z H20A C20 H20B 109.496 2.13 -B1Z C1 N21 C4 108.128 3.00 -B1Z C6 N22 C9 108.742 1.50 -B1Z C11 N23 C14 108.742 1.50 -B1Z C16 N24 C19 108.128 3.00 -B1Z C2 C25 H25 109.469 1.50 -B1Z C2 C25 H25A 109.469 1.50 -B1Z C2 C25 H25B 109.469 1.50 -B1Z H25 C25 H25A 109.332 1.58 -B1Z H25 C25 H25B 109.332 1.58 -B1Z H25A C25 H25B 109.332 1.58 -B1Z C2 C26 C27 115.051 1.50 -B1Z C2 C26 H26 108.507 1.50 -B1Z C2 C26 H26A 108.507 1.50 -B1Z C27 C26 H26 108.462 1.50 -B1Z C27 C26 H26A 108.462 1.50 -B1Z H26 C26 H26A 107.490 1.50 -B1Z C26 C27 O28 121.175 2.80 -B1Z C26 C27 N29 116.762 3.00 -B1Z O28 C27 N29 122.063 1.50 -B1Z C27 N29 HN29 119.975 1.50 -B1Z C27 N29 HN2A 119.975 1.50 -B1Z HN29 N29 HN2A 120.050 3.00 -B1Z C1A C2A C3A 101.406 1.50 -B1Z C1A C2A O7A 110.814 3.00 -B1Z C1A C2A H2A 110.342 1.91 -B1Z C3A C2A O7A 112.677 3.00 -B1Z C3A C2A H2A 110.788 1.91 -B1Z O7A C2A H2A 110.904 1.50 -B1Z N1B C2B N3B 112.636 1.50 -B1Z N1B C2B H2B 122.941 3.00 -B1Z N3B C2B H2B 124.423 1.50 -B1Z N1A C2C N3A 129.210 1.50 -B1Z N1A C2C H2C 115.363 1.50 -B1Z N3A C2C H2C 115.427 1.50 -B1Z C1P C2P C3P 112.612 3.00 -B1Z C1P C2P O3P 108.543 3.00 -B1Z C1P C2P H2P 108.403 3.00 -B1Z C3P C2P O3P 109.010 1.50 -B1Z C3P C2P H2P 109.577 1.50 -B1Z O3P C2P H2P 109.940 1.50 -B1Z P O2P C3R 121.082 1.50 -B1Z C1R C2R C3R 101.348 1.50 -B1Z C1R C2R O7R 110.814 3.00 -B1Z C1R C2R H2R 110.342 1.91 -B1Z C3R C2R O7R 112.059 3.00 -B1Z C3R C2R H2R 110.368 2.92 -B1Z O7R C2R H2R 110.904 1.50 -B1Z C3 C30 C31 114.209 3.00 -B1Z C3 C30 H30 108.813 1.50 -B1Z C3 C30 H30A 108.813 1.50 -B1Z C31 C30 H30 108.703 1.50 -B1Z C31 C30 H30A 108.703 1.50 -B1Z H30 C30 H30A 107.711 1.50 -B1Z C30 C31 C32 113.468 3.00 -B1Z C30 C31 H31 108.869 1.50 -B1Z C30 C31 H31A 108.869 1.50 -B1Z C32 C31 H31 108.867 1.50 -B1Z C32 C31 H31A 108.867 1.50 -B1Z H31 C31 H31A 107.930 1.50 -B1Z C31 C32 O33 120.409 1.50 -B1Z C31 C32 N34 117.063 2.62 -B1Z O33 C32 N34 122.527 1.50 -B1Z C32 N34 HN34 119.917 2.87 -B1Z C32 N34 HN3A 119.917 2.87 -B1Z HN34 N34 HN3A 120.165 3.00 -B1Z C5 C35 H35 109.470 1.50 -B1Z C5 C35 H35A 109.470 1.50 -B1Z C5 C35 H35B 109.470 1.50 -B1Z H35 C35 H35A 109.470 1.50 -B1Z H35 C35 H35B 109.470 1.50 -B1Z H35A C35 H35B 109.470 1.50 -B1Z C7 C36 H36 109.463 1.50 -B1Z C7 C36 H36A 109.463 1.50 -B1Z C7 C36 H36B 109.463 1.50 -B1Z H36 C36 H36A 109.332 1.58 -B1Z H36 C36 H36B 109.332 1.58 -B1Z H36A C36 H36B 109.332 1.58 -B1Z C7 C37 C38 115.438 2.39 -B1Z C7 C37 H37 108.418 1.50 -B1Z C7 C37 H37A 108.418 1.50 -B1Z C38 C37 H37 108.462 1.50 -B1Z C38 C37 H37A 108.462 1.50 -B1Z H37 C37 H37A 107.490 1.50 -B1Z C37 C38 O39 121.175 2.80 -B1Z C37 C38 N40 116.762 3.00 -B1Z O39 C38 N40 122.063 1.50 -B1Z C2A C3A C4A 100.690 2.14 -B1Z C2A C3A O8A 111.671 3.00 -B1Z C2A C3A H3A 110.454 1.85 -B1Z C4A C3A O8A 113.309 2.24 -B1Z C4A C3A H3A 110.043 3.00 -B1Z O8A C3A H3A 110.541 2.08 -B1Z C2C N3A C4D 111.101 1.50 -B1Z C2B N3B C9B 105.259 1.50 -B1Z C2P C3P H3P 109.477 1.50 -B1Z C2P C3P H3PA 109.477 1.50 -B1Z C2P C3P H3PB 109.477 1.50 -B1Z H3P C3P H3PA 109.425 1.50 -B1Z H3P C3P H3PB 109.425 1.50 -B1Z H3PA C3P H3PB 109.425 1.50 -B1Z P O3P C2P 120.743 1.50 -B1Z O2P C3R C2R 111.755 2.80 -B1Z O2P C3R C4R 109.279 2.42 -B1Z O2P C3R H3R 110.576 1.50 -B1Z C2R C3R C4R 102.511 1.50 -B1Z C2R C3R H3R 110.368 2.92 -B1Z C4R C3R H3R 110.726 2.46 -B1Z C38 N40 HN40 119.975 1.50 -B1Z C38 N40 HN4A 119.975 1.50 -B1Z HN40 N40 HN4A 120.050 3.00 -B1Z C8 C41 C42 114.209 3.00 -B1Z C8 C41 H41 108.813 1.50 -B1Z C8 C41 H41A 108.813 1.50 -B1Z C42 C41 H41 108.703 1.50 -B1Z C42 C41 H41A 108.703 1.50 -B1Z H41 C41 H41A 107.711 1.50 -B1Z C41 C42 C43 113.468 3.00 -B1Z C41 C42 H42 108.869 1.50 -B1Z C41 C42 H42A 108.869 1.50 -B1Z C43 C42 H42 108.867 1.50 -B1Z C43 C42 H42A 108.867 1.50 -B1Z H42 C42 H42A 107.930 1.50 -B1Z C42 C43 O44 120.409 1.50 -B1Z C42 C43 N45 117.063 2.62 -B1Z O44 C43 N45 122.527 1.50 -B1Z C43 N45 HN45 119.917 2.87 -B1Z C43 N45 HN4B 119.917 2.87 -B1Z HN45 N45 HN4B 120.165 3.00 -B1Z C12 C46 H46 109.464 1.50 -B1Z C12 C46 H46A 109.464 1.50 -B1Z C12 C46 H46B 109.464 1.50 -B1Z H46 C46 H46A 109.332 1.58 -B1Z H46 C46 H46B 109.332 1.58 -B1Z H46A C46 H46B 109.332 1.58 -B1Z C12 C47 H47 109.464 1.50 -B1Z C12 C47 H47A 109.464 1.50 -B1Z C12 C47 H47B 109.464 1.50 -B1Z H47 C47 H47A 109.332 1.58 -B1Z H47 C47 H47B 109.332 1.58 -B1Z H47A C47 H47B 109.332 1.58 -B1Z C13 C48 C49 114.209 3.00 -B1Z C13 C48 H48 108.813 1.50 -B1Z C13 C48 H48A 108.813 1.50 -B1Z C49 C48 H48 108.703 1.50 -B1Z C49 C48 H48A 108.703 1.50 -B1Z H48 C48 H48A 107.711 1.50 -B1Z C48 C49 C50 113.468 3.00 -B1Z C48 C49 H49 108.869 1.50 -B1Z C48 C49 H49A 108.869 1.50 -B1Z C50 C49 H49 108.867 1.50 -B1Z C50 C49 H49A 108.867 1.50 -B1Z H49 C49 H49A 107.930 1.50 -B1Z C3A C4A C5A 112.655 3.00 -B1Z C3A C4A O6A 104.823 1.87 -B1Z C3A C4A H4A 110.469 1.82 -B1Z C5A C4A O6A 108.453 3.00 -B1Z C5A C4A H4A 108.936 3.00 -B1Z O6A C4A H4A 109.683 3.00 -B1Z C5B C4B C9B 119.252 1.50 -B1Z C5B C4B H4B 120.235 1.50 -B1Z C9B C4B H4B 120.513 1.50 -B1Z N3A C4D C5E 126.355 1.50 -B1Z N3A C4D N9A 127.848 1.50 -B1Z C5E C4D N9A 105.797 1.50 -B1Z C3R C4R C5R 114.817 2.32 -B1Z C3R C4R O6R 105.543 1.50 -B1Z C3R C4R H4R 109.150 1.50 -B1Z C5R C4R O6R 109.116 1.52 -B1Z C5R C4R H4R 108.980 1.50 -B1Z O6R C4R H4R 109.120 1.50 -B1Z C49 C50 O51 120.409 1.50 -B1Z C49 C50 N52 117.063 2.62 -B1Z O51 C50 N52 122.527 1.50 -B1Z C50 N52 HN52 119.917 2.87 -B1Z C50 N52 HN5A 119.917 2.87 -B1Z HN52 N52 HN5A 120.165 3.00 -B1Z C15 C53 H53 109.470 1.50 -B1Z C15 C53 H53A 109.470 1.50 -B1Z C15 C53 H53B 109.470 1.50 -B1Z H53 C53 H53A 109.470 1.50 -B1Z H53 C53 H53B 109.470 1.50 -B1Z H53A C53 H53B 109.470 1.50 -B1Z C17 C54 H54 109.463 1.50 -B1Z C17 C54 H54A 109.463 1.50 -B1Z C17 C54 H54B 109.463 1.50 -B1Z H54 C54 H54A 109.332 1.58 -B1Z H54 C54 H54B 109.332 1.58 -B1Z H54A C54 H54B 109.332 1.58 -B1Z C17 C55 C56 115.629 1.50 -B1Z C17 C55 H55 108.531 1.50 -B1Z C17 C55 H55A 108.531 1.50 -B1Z C56 C55 H55 108.376 1.50 -B1Z C56 C55 H55A 108.376 1.50 -B1Z H55 C55 H55A 107.571 1.50 -B1Z C55 C56 C57 113.194 3.00 -B1Z C55 C56 H56 109.494 1.50 -B1Z C55 C56 H56A 109.494 1.50 -B1Z C57 C56 H56 109.407 1.50 -B1Z C57 C56 H56A 109.407 1.50 -B1Z H56 C56 H56A 107.930 1.50 -B1Z C56 C57 O58 121.526 2.07 -B1Z C56 C57 N59 116.443 2.17 -B1Z O58 C57 N59 122.032 1.50 -B1Z C1P N59 C57 123.276 3.00 -B1Z C1P N59 HN59 118.699 1.50 -B1Z C57 N59 HN59 118.025 3.00 -B1Z C4A C5A H5AA 109.471 3.00 -B1Z C4A C5A H5AB 109.471 3.00 -B1Z H5AA C5A H5AB 109.471 3.00 -B1Z C0B C5B C4B 119.582 1.50 -B1Z C0B C5B C6B 120.196 1.50 -B1Z C4B C5B C6B 120.222 1.50 -B1Z C4D C5E C6A 117.356 1.50 -B1Z C4D C5E N7A 110.646 1.50 -B1Z C6A C5E N7A 131.998 1.50 -B1Z C4R C5R O8R 111.425 3.00 -B1Z C4R C5R H5R 109.295 2.17 -B1Z C4R C5R H5RA 109.295 2.17 -B1Z O8R C5R H5R 109.289 1.50 -B1Z O8R C5R H5RA 109.289 1.50 -B1Z H5R C5R H5RA 108.243 3.00 -B1Z C18 C60 C61 112.782 3.00 -B1Z C18 C60 H60 108.983 1.50 -B1Z C18 C60 H60A 108.983 1.50 -B1Z C61 C60 H60 108.950 1.50 -B1Z C61 C60 H60A 108.950 1.50 -B1Z H60 C60 H60A 107.658 1.50 -B1Z C60 C61 O62 120.779 1.50 -B1Z C60 C61 N63 116.858 1.50 -B1Z O62 C61 N63 122.364 1.50 -B1Z C61 N63 HN63 119.975 1.50 -B1Z C61 N63 HN6A 119.975 1.50 -B1Z HN63 N63 HN6A 120.050 3.00 -B1Z N0A C6A N1A 118.852 1.50 -B1Z N0A C6A C5E 123.773 1.50 -B1Z N1A C6A C5E 117.375 1.50 -B1Z C1A O6A C4A 110.739 1.50 -B1Z C1B C6B C5B 120.196 1.50 -B1Z C1B C6B C7B 119.582 1.50 -B1Z C5B C6B C7B 120.222 1.50 -B1Z C1R O6R C4R 109.502 2.85 -B1Z C5E N7A C8A 103.906 1.50 -B1Z C2A O7A HO7A 109.217 3.00 -B1Z C6B C7B C8B 118.842 1.50 -B1Z C6B C7B H7B 120.220 1.50 -B1Z C8B C7B H7B 120.939 1.50 -B1Z C2R O7R HO7R 109.217 3.00 -B1Z N7A C8A N9A 113.692 1.50 -B1Z N7A C8A H8A 123.359 1.50 -B1Z N9A C8A H8A 122.949 1.50 -B1Z C3A O8A HO8A 109.389 3.00 -B1Z N1B C8B C7B 132.299 1.74 -B1Z N1B C8B C9B 106.420 1.50 -B1Z C7B C8B C9B 121.281 1.50 -B1Z C5R O8R HO8R 109.004 3.00 -B1Z C1A N9A C4D 126.969 2.94 -B1Z C1A N9A C8A 127.072 3.00 -B1Z C4D N9A C8A 105.958 1.50 -B1Z N3B C9B C4B 130.548 1.50 -B1Z N3B C9B C8B 109.271 3.00 -B1Z C4B C9B C8B 120.181 1.50 -B1Z N3B CO N21 90.445 2.725 -B1Z N3B CO N22 90.445 2.725 -B1Z N3B CO N24 90.445 2.725 -B1Z N3B CO C5A 176.46 2.399 -B1Z N3B CO N23 90.445 2.725 -B1Z N21 CO N22 90.006 6.949 -B1Z N21 CO N24 90.006 6.949 -B1Z N21 CO C5A 89.601 2.484 -B1Z N21 CO N23 178.036 4.073 -B1Z N22 CO N24 178.036 4.073 -B1Z N22 CO C5A 89.601 2.484 -B1Z N22 CO N23 90.006 6.949 -B1Z N24 CO C5A 89.601 2.484 -B1Z N24 CO N23 90.006 6.949 -B1Z C5A CO N23 89.601 2.484 +B1Z CO N21 C1 125.9360 5.0 +B1Z CO N21 C4 125.9360 5.0 +B1Z CO N22 C6 125.6290 5.0 +B1Z CO N22 C9 125.6290 5.0 +B1Z CO N24 C16 125.9360 5.0 +B1Z CO N24 C19 125.9360 5.0 +B1Z CO N3B 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2.53 +B1Z C1 C20 H20 109.484 1.50 +B1Z C1 C20 H20A 109.484 1.50 +B1Z C1 C20 H20B 109.484 1.50 +B1Z H20 C20 H20A 109.496 2.13 +B1Z H20 C20 H20B 109.496 2.13 +B1Z H20A C20 H20B 109.496 2.13 +B1Z C1 N21 C4 108.128 3.00 +B1Z C6 N22 C9 108.742 1.50 +B1Z C11 N23 C14 108.742 1.50 +B1Z C16 N24 C19 108.128 3.00 +B1Z C2 C25 H25 109.469 1.50 +B1Z C2 C25 H25A 109.469 1.50 +B1Z C2 C25 H25B 109.469 1.50 +B1Z H25 C25 H25A 109.332 1.58 +B1Z H25 C25 H25B 109.332 1.58 +B1Z H25A C25 H25B 109.332 1.58 +B1Z C2 C26 C27 115.051 1.50 +B1Z C2 C26 H26 108.507 1.50 +B1Z C2 C26 H26A 108.507 1.50 +B1Z C27 C26 H26 108.462 1.50 +B1Z C27 C26 H26A 108.462 1.50 +B1Z H26 C26 H26A 107.490 1.50 +B1Z C26 C27 O28 121.175 2.80 +B1Z C26 C27 N29 116.762 3.00 +B1Z O28 C27 N29 122.063 1.50 +B1Z C27 N29 HN29 119.975 1.50 +B1Z C27 N29 HN2A 119.975 1.50 +B1Z HN29 N29 HN2A 120.050 3.00 +B1Z C1A C2A C3A 101.406 1.50 +B1Z C1A C2A O7A 110.814 3.00 +B1Z C1A C2A H2A 110.342 1.91 +B1Z C3A C2A O7A 112.677 3.00 +B1Z C3A C2A H2A 110.788 1.91 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C32 N34 117.063 2.62 +B1Z O33 C32 N34 122.527 1.50 +B1Z C32 N34 HN34 119.917 2.87 +B1Z C32 N34 HN3A 119.917 2.87 +B1Z HN34 N34 HN3A 120.165 3.00 +B1Z C5 C35 H35 109.470 1.50 +B1Z C5 C35 H35A 109.470 1.50 +B1Z C5 C35 H35B 109.470 1.50 +B1Z H35 C35 H35A 109.470 1.50 +B1Z H35 C35 H35B 109.470 1.50 +B1Z H35A C35 H35B 109.470 1.50 +B1Z C7 C36 H36 109.463 1.50 +B1Z C7 C36 H36A 109.463 1.50 +B1Z C7 C36 H36B 109.463 1.50 +B1Z H36 C36 H36A 109.332 1.58 +B1Z H36 C36 H36B 109.332 1.58 +B1Z H36A C36 H36B 109.332 1.58 +B1Z C7 C37 C38 115.438 2.39 +B1Z C7 C37 H37 108.418 1.50 +B1Z C7 C37 H37A 108.418 1.50 +B1Z C38 C37 H37 108.462 1.50 +B1Z C38 C37 H37A 108.462 1.50 +B1Z H37 C37 H37A 107.490 1.50 +B1Z C37 C38 O39 121.175 2.80 +B1Z C37 C38 N40 116.762 3.00 +B1Z O39 C38 N40 122.063 1.50 +B1Z C2A C3A C4A 100.690 2.14 +B1Z C2A C3A O8A 111.671 3.00 +B1Z C2A C3A H3A 110.454 1.85 +B1Z C4A C3A O8A 113.309 2.24 +B1Z C4A C3A H3A 110.043 3.00 +B1Z O8A C3A H3A 110.541 2.08 +B1Z C2C N3A C4D 111.101 1.50 +B1Z C2B 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C43 N45 HN4B 119.917 2.87 +B1Z HN45 N45 HN4B 120.165 3.00 +B1Z C12 C46 H46 109.464 1.50 +B1Z C12 C46 H46A 109.464 1.50 +B1Z C12 C46 H46B 109.464 1.50 +B1Z H46 C46 H46A 109.332 1.58 +B1Z H46 C46 H46B 109.332 1.58 +B1Z H46A C46 H46B 109.332 1.58 +B1Z C12 C47 H47 109.464 1.50 +B1Z C12 C47 H47A 109.464 1.50 +B1Z C12 C47 H47B 109.464 1.50 +B1Z H47 C47 H47A 109.332 1.58 +B1Z H47 C47 H47B 109.332 1.58 +B1Z H47A C47 H47B 109.332 1.58 +B1Z C13 C48 C49 114.209 3.00 +B1Z C13 C48 H48 108.813 1.50 +B1Z C13 C48 H48A 108.813 1.50 +B1Z C49 C48 H48 108.703 1.50 +B1Z C49 C48 H48A 108.703 1.50 +B1Z H48 C48 H48A 107.711 1.50 +B1Z C48 C49 C50 113.468 3.00 +B1Z C48 C49 H49 108.869 1.50 +B1Z C48 C49 H49A 108.869 1.50 +B1Z C50 C49 H49 108.867 1.50 +B1Z C50 C49 H49A 108.867 1.50 +B1Z H49 C49 H49A 107.930 1.50 +B1Z C3A C4A C5A 112.655 3.00 +B1Z C3A C4A O6A 104.823 1.87 +B1Z C3A C4A H4A 110.469 1.82 +B1Z C5A C4A O6A 108.453 3.00 +B1Z C5A C4A H4A 108.936 3.00 +B1Z O6A C4A H4A 109.683 3.00 +B1Z C5B C4B C9B 119.252 1.50 +B1Z C5B C4B H4B 120.235 1.50 +B1Z C9B C4B H4B 120.513 1.50 +B1Z N3A C4D C5E 126.355 1.50 +B1Z N3A C4D N9A 127.848 1.50 +B1Z C5E C4D N9A 105.797 1.50 +B1Z C3R C4R C5R 114.817 2.32 +B1Z C3R C4R O6R 105.543 1.50 +B1Z C3R C4R H4R 109.150 1.50 +B1Z C5R C4R O6R 109.116 1.52 +B1Z C5R C4R H4R 108.980 1.50 +B1Z O6R C4R H4R 109.120 1.50 +B1Z C49 C50 O51 120.409 1.50 +B1Z C49 C50 N52 117.063 2.62 +B1Z O51 C50 N52 122.527 1.50 +B1Z C50 N52 HN52 119.917 2.87 +B1Z C50 N52 HN5A 119.917 2.87 +B1Z HN52 N52 HN5A 120.165 3.00 +B1Z C15 C53 H53 109.470 1.50 +B1Z C15 C53 H53A 109.470 1.50 +B1Z C15 C53 H53B 109.470 1.50 +B1Z H53 C53 H53A 109.470 1.50 +B1Z H53 C53 H53B 109.470 1.50 +B1Z H53A C53 H53B 109.470 1.50 +B1Z C17 C54 H54 109.463 1.50 +B1Z C17 C54 H54A 109.463 1.50 +B1Z C17 C54 H54B 109.463 1.50 +B1Z H54 C54 H54A 109.332 1.58 +B1Z H54 C54 H54B 109.332 1.58 +B1Z H54A C54 H54B 109.332 1.58 +B1Z C17 C55 C56 115.629 1.50 +B1Z C17 C55 H55 108.531 1.50 +B1Z C17 C55 H55A 108.531 1.50 +B1Z C56 C55 H55 108.376 1.50 +B1Z C56 C55 H55A 108.376 1.50 +B1Z H55 C55 H55A 107.571 1.50 +B1Z C55 C56 C57 113.194 3.00 +B1Z C55 C56 H56 109.494 1.50 +B1Z C55 C56 H56A 109.494 1.50 +B1Z C57 C56 H56 109.407 1.50 +B1Z C57 C56 H56A 109.407 1.50 +B1Z H56 C56 H56A 107.930 1.50 +B1Z C56 C57 O58 121.526 2.07 +B1Z C56 C57 N59 116.443 2.17 +B1Z O58 C57 N59 122.032 1.50 +B1Z C1P N59 C57 123.276 3.00 +B1Z C1P N59 HN59 118.699 1.50 +B1Z C57 N59 HN59 118.025 3.00 +B1Z C4A C5A H5AA 109.471 3.00 +B1Z C4A C5A H5AB 109.471 3.00 +B1Z H5AA C5A H5AB 109.471 3.00 +B1Z C0B C5B C4B 119.582 1.50 +B1Z C0B C5B C6B 120.196 1.50 +B1Z C4B C5B C6B 120.222 1.50 +B1Z C4D C5E C6A 117.356 1.50 +B1Z C4D C5E N7A 110.646 1.50 +B1Z C6A C5E N7A 131.998 1.50 +B1Z C4R C5R O8R 111.425 3.00 +B1Z C4R C5R H5R 109.295 2.17 +B1Z C4R C5R H5RA 109.295 2.17 +B1Z O8R C5R H5R 109.289 1.50 +B1Z O8R C5R H5RA 109.289 1.50 +B1Z H5R C5R H5RA 108.243 3.00 +B1Z C18 C60 C61 112.782 3.00 +B1Z C18 C60 H60 108.983 1.50 +B1Z C18 C60 H60A 108.983 1.50 +B1Z C61 C60 H60 108.950 1.50 +B1Z C61 C60 H60A 108.950 1.50 +B1Z H60 C60 H60A 107.658 1.50 +B1Z C60 C61 O62 120.779 1.50 +B1Z C60 C61 N63 116.858 1.50 +B1Z O62 C61 N63 122.364 1.50 +B1Z C61 N63 HN63 119.975 1.50 +B1Z C61 N63 HN6A 119.975 1.50 +B1Z HN63 N63 HN6A 120.050 3.00 +B1Z N0A C6A N1A 118.852 1.50 +B1Z N0A C6A C5E 123.773 1.50 +B1Z N1A C6A C5E 117.375 1.50 +B1Z C1A O6A C4A 110.739 1.50 +B1Z C1B C6B C5B 120.196 1.50 +B1Z C1B C6B C7B 119.582 1.50 +B1Z C5B C6B C7B 120.222 1.50 +B1Z C1R O6R C4R 109.502 2.85 +B1Z C5E N7A C8A 103.906 1.50 +B1Z C2A O7A HO7A 109.217 3.00 +B1Z C6B C7B C8B 118.842 1.50 +B1Z C6B C7B H7B 120.220 1.50 +B1Z C8B C7B H7B 120.939 1.50 +B1Z C2R O7R HO7R 109.217 3.00 +B1Z N7A C8A N9A 113.692 1.50 +B1Z N7A C8A H8A 123.359 1.50 +B1Z N9A C8A H8A 122.949 1.50 +B1Z C3A O8A HO8A 109.389 3.00 +B1Z N1B C8B C7B 132.299 1.74 +B1Z N1B C8B C9B 106.420 1.50 +B1Z C7B C8B C9B 121.281 1.50 +B1Z C5R O8R HO8R 109.004 3.00 +B1Z C1A N9A C4D 126.969 2.94 +B1Z C1A N9A C8A 127.072 3.00 +B1Z C4D N9A C8A 105.958 1.50 +B1Z N3B C9B C4B 130.548 1.50 +B1Z N3B C9B C8B 109.271 3.00 +B1Z C4B C9B C8B 120.181 1.50 +B1Z N3B CO N21 90.44 2.73 +B1Z N3B CO N22 90.44 2.73 +B1Z N3B CO N24 90.44 2.73 +B1Z N3B CO C5A 176.46 2.4 +B1Z N3B CO N23 90.44 2.73 +B1Z N21 CO N22 90.01 6.95 +B1Z N21 CO N24 90.01 6.95 +B1Z N21 CO C5A 89.6 2.48 +B1Z N21 CO N23 178.04 4.07 +B1Z N22 CO N24 178.04 4.07 +B1Z N22 CO C5A 89.6 2.48 +B1Z N22 CO N23 90.01 6.95 +B1Z N24 CO C5A 89.6 2.48 +B1Z N24 CO N23 90.01 6.95 +B1Z C5A CO N23 89.6 2.48 loop_ _chem_comp_tor.comp_id @@ -1111,140 +1120,114 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B1Z sp3_sp3_116 C3R O2P P O3P -60.000 10.0 3 -B1Z sp3_sp3_118 C2P O3P P O2P 180.000 10.0 3 -B1Z const_43 C6B C7B C8B C9B 0.000 0.0 1 -B1Z const_46 H7B C7B C8B N1B 0.000 0.0 1 -B1Z const_51 N7A C8A N9A C4D 0.000 0.0 1 -B1Z const_54 H8A C8A N9A C1A 0.000 0.0 1 -B1Z const_13 N1B C8B C9B N3B 0.000 0.0 1 -B1Z const_16 C7B C8B C9B C4B 0.000 0.0 1 -B1Z sp2_sp2_71 C5E C6A N0A HN0A 180.000 5.0 2 -B1Z sp2_sp2_74 N1A C6A N0A HN0B 180.000 5.0 2 -B1Z sp2_sp3_49 C4B C5B C0B H0B 150.000 20.0 6 -B1Z sp2_sp2_75 C9 C10 C11 C12 180.000 5.0 2 -B1Z sp2_sp2_78 H10 C10 C11 N23 180.000 5.0 2 -B1Z sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -B1Z sp2_sp2_79 C12 C11 N23 C14 0.000 5.0 1 -B1Z sp3_sp3_5 C46 C12 C13 C48 -60.000 10.0 3 -B1Z sp3_sp3_199 C47 C12 C46 H46 -60.000 10.0 3 -B1Z sp3_sp3_208 C46 C12 C47 H47 -60.000 10.0 3 -B1Z sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -B1Z sp3_sp3_211 C12 C13 C48 C49 180.000 10.0 3 -B1Z sp2_sp2_81 C13 C14 C15 C16 180.000 5.0 2 -B1Z sp2_sp2_84 N23 C14 C15 C53 180.000 5.0 2 -B1Z sp2_sp2_1 C13 C14 N23 C11 0.000 5.0 1 -B1Z sp2_sp2_85 C53 C15 C16 C17 180.000 5.0 2 -B1Z sp2_sp2_88 C14 C15 C16 N24 180.000 5.0 2 -B1Z sp2_sp3_55 C14 C15 C53 H53 0.000 20.0 6 -B1Z sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -B1Z sp2_sp2_89 C17 C16 N24 C19 0.000 5.0 1 -B1Z sp3_sp3_14 C54 C17 C18 C60 -60.000 10.0 3 -B1Z sp3_sp3_226 C55 C17 C54 H54 -60.000 10.0 3 -B1Z sp3_sp3_235 C54 C17 C55 C56 -60.000 10.0 3 -B1Z sp3_sp3_65 C20 C1 C2 C25 -60.000 10.0 3 -B1Z sp3_sp3_124 C20 C1 C19 C18 60.000 10.0 3 -B1Z sp3_sp3_130 C2 C1 C20 H20 180.000 10.0 3 -B1Z sp2_sp3_42 C4 N21 C1 C20 -120.000 20.0 6 -B1Z sp3_sp3_23 C60 C18 C19 C1 60.000 10.0 3 -B1Z sp3_sp3_238 C17 C18 C60 C61 180.000 10.0 3 -B1Z sp2_sp3_20 C16 N24 C19 C1 120.000 20.0 6 -B1Z sp2_sp3_61 C4D N9A C1A C2A 150.000 20.0 6 -B1Z sp3_sp3_29 O6A C1A C2A O7A 180.000 10.0 3 -B1Z sp3_sp3_247 C2A C1A O6A C4A 180.000 10.0 3 -B1Z const_17 N3A C2C N1A C6A 0.000 0.0 1 -B1Z const_91 C5E C6A N1A C2C 0.000 0.0 1 -B1Z sp2_sp3_67 C5B C6B C1B H1B 150.000 20.0 6 -B1Z const_93 C9B C8B N1B C2B 0.000 0.0 1 -B1Z const_96 C7B C8B N1B C1R 0.000 0.0 1 -B1Z sp2_sp3_73 C2B N1B C1R C2R 150.000 20.0 6 -B1Z const_sp2_sp2_5 N3B C2B N1B C8B 0.000 0.0 1 -B1Z const_sp2_sp2_8 H2B C2B N1B C1R 0.000 0.0 1 -B1Z sp3_sp3_250 N59 C1P C2P C3P 180.000 10.0 3 -B1Z sp2_sp3_80 C57 N59 C1P C2P 120.000 20.0 6 -B1Z sp3_sp3_80 N1B C1R C2R O7R 60.000 10.0 3 -B1Z sp3_sp3_260 N1B C1R O6R C4R 60.000 10.0 3 -B1Z sp3_sp3_71 C25 C2 C3 C30 -60.000 10.0 3 -B1Z sp3_sp3_145 C26 C2 C25 H25 -60.000 10.0 3 -B1Z sp3_sp3_154 C25 C2 C26 C27 -60.000 10.0 3 -B1Z sp2_sp3_86 O28 C27 C26 C2 120.000 20.0 6 -B1Z sp2_sp2_97 C26 C27 N29 HN29 180.000 5.0 2 -B1Z sp2_sp2_100 O28 C27 N29 HN2A 180.000 5.0 2 -B1Z sp3_sp3_41 O7A C2A C3A O8A -60.000 10.0 3 -B1Z sp3_sp3_262 C1A C2A O7A HO7A 180.000 10.0 3 -B1Z const_sp2_sp2_9 N1B C2B N3B C9B 0.000 0.0 1 -B1Z sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 -B1Z sp3_sp3_157 C2 C3 C30 C31 180.000 10.0 3 -B1Z const_19 N1A C2C N3A C4D 0.000 0.0 1 -B1Z sp3_sp3_265 C1P C2P C3P H3P 180.000 10.0 3 -B1Z sp3_sp3_274 C1P C2P O3P P 180.000 10.0 3 -B1Z sp3_sp3_277 C2R C3R O2P P 180.000 10.0 3 -B1Z sp3_sp3_280 C1R C2R O7R HO7R 180.000 10.0 3 -B1Z sp3_sp3_89 O7R C2R C3R O2P -60.000 10.0 3 -B1Z sp3_sp3_283 C3 C30 C31 C32 180.000 10.0 3 -B1Z sp2_sp3_92 O33 C32 C31 C30 120.000 20.0 6 -B1Z sp2_sp2_101 C31 C32 N34 HN34 180.000 5.0 2 -B1Z sp2_sp2_104 O33 C32 N34 HN3A 180.000 5.0 2 -B1Z sp2_sp2_3 C3 C4 N21 C1 0.000 5.0 1 -B1Z sp2_sp2_57 C3 C4 C5 C6 180.000 5.0 2 -B1Z sp2_sp2_60 N21 C4 C5 C35 180.000 5.0 2 -B1Z sp2_sp3_98 O39 C38 C37 C7 120.000 20.0 6 -B1Z sp2_sp2_105 C37 C38 N40 HN40 180.000 5.0 2 -B1Z sp2_sp2_108 O39 C38 N40 HN4A 180.000 5.0 2 -B1Z sp3_sp3_292 C2A C3A O8A HO8A 180.000 10.0 3 -B1Z sp3_sp3_50 O8A C3A C4A C5A 60.000 10.0 3 -B1Z const_21 C5E C4D N3A C2C 0.000 0.0 1 -B1Z const_11 C8B C9B N3B C2B 0.000 0.0 1 -B1Z sp3_sp3_98 O2P C3R C4R C5R 60.000 10.0 3 -B1Z sp2_sp3_43 C4 C5 C35 H35 0.000 20.0 6 -B1Z sp2_sp2_61 C35 C5 C6 C7 180.000 5.0 2 -B1Z sp2_sp2_64 C4 C5 C6 N22 180.000 5.0 2 -B1Z sp3_sp3_295 C8 C41 C42 C43 180.000 10.0 3 -B1Z sp2_sp3_104 O44 C43 C42 C41 120.000 20.0 6 -B1Z sp2_sp2_109 C42 C43 N45 HN45 180.000 5.0 2 -B1Z sp2_sp2_112 O44 C43 N45 HN4B 180.000 5.0 2 -B1Z sp3_sp3_304 C13 C48 C49 C50 180.000 10.0 3 -B1Z sp2_sp3_110 O51 C50 C49 C48 120.000 20.0 6 -B1Z sp2_sp2_65 C7 C6 N22 C9 0.000 5.0 1 -B1Z sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 -B1Z sp3_sp3_313 C3A C4A C5A H5AA 180.000 10.0 3 -B1Z sp3_sp3_56 C5A C4A O6A C1A 180.000 10.0 3 -B1Z const_113 C5B C4B C9B C8B 0.000 0.0 1 -B1Z const_116 H4B C4B C9B N3B 0.000 0.0 1 -B1Z const_31 C9B C4B C5B C6B 0.000 0.0 1 -B1Z const_34 H4B C4B C5B C0B 0.000 0.0 1 -B1Z const_117 C5E C4D N9A C8A 0.000 0.0 1 -B1Z const_120 N3A C4D N9A C1A 0.000 0.0 1 -B1Z const_23 N3A C4D C5E C6A 0.000 0.0 1 -B1Z const_26 N9A C4D C5E N7A 0.000 0.0 1 -B1Z sp3_sp3_319 C3R C4R C5R O8R 180.000 10.0 3 -B1Z sp3_sp3_104 C5R C4R O6R C1R 180.000 10.0 3 -B1Z sp2_sp2_121 C49 C50 N52 HN52 180.000 5.0 2 -B1Z sp2_sp2_124 O51 C50 N52 HN5A 180.000 5.0 2 -B1Z sp3_sp3_168 H36 C36 C7 C37 60.000 10.0 3 -B1Z sp3_sp3_177 C38 C37 C7 C36 60.000 10.0 3 -B1Z sp3_sp3_110 C36 C7 C8 C41 -60.000 10.0 3 -B1Z sp3_sp3_328 C17 C55 C56 C57 180.000 10.0 3 -B1Z sp2_sp3_116 O58 C57 C56 C55 120.000 20.0 6 -B1Z sp2_sp2_125 C56 C57 N59 C1P 180.000 5.0 2 -B1Z sp2_sp2_128 O58 C57 N59 HN59 180.000 5.0 2 -B1Z const_35 C4B C5B C6B C7B 0.000 0.0 1 -B1Z const_38 C0B C5B C6B C1B 0.000 0.0 1 -B1Z const_27 C4D C5E C6A N1A 0.000 0.0 1 -B1Z const_30 N7A C5E C6A N0A 0.000 0.0 1 -B1Z const_47 C4D C5E N7A C8A 0.000 0.0 1 -B1Z sp3_sp3_337 C4R C5R O8R HO8R 180.000 10.0 3 -B1Z sp3_sp3_184 C42 C41 C8 C7 180.000 10.0 3 -B1Z sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 -B1Z sp2_sp3_122 O62 C61 C60 C18 120.000 20.0 6 -B1Z sp2_sp2_129 C60 C61 N63 HN63 180.000 5.0 2 -B1Z sp2_sp2_132 O62 C61 N63 HN6A 180.000 5.0 2 -B1Z const_39 C5B C6B C7B C8B 0.000 0.0 1 -B1Z const_42 C1B C6B C7B H7B 0.000 0.0 1 -B1Z const_49 N9A C8A N7A C5E 0.000 0.0 1 -B1Z sp2_sp2_67 C11 C10 C9 C8 180.000 5.0 2 -B1Z sp2_sp2_70 H10 C10 C9 N22 180.000 5.0 2 -B1Z sp2_sp2_55 C8 C9 N22 C6 0.000 5.0 1 +B1Z sp3_sp3_1 C3R O2P P O3P -60.000 10.0 3 +B1Z sp3_sp3_2 C2P O3P P O2P 180.000 10.0 3 +B1Z const_0 C6B C7B C8B N1B 180.000 0.0 1 +B1Z const_1 N7A C8A N9A C1A 180.000 0.0 1 +B1Z const_2 N1B C8B C9B N3B 0.000 0.0 1 +B1Z sp2_sp2_1 N1A C6A N0A HN0A 0.000 5.0 2 +B1Z sp2_sp3_1 C4B C5B C0B H0B 150.000 20.0 6 +B1Z sp2_sp2_2 C9 C10 C11 C12 180.000 5.0 2 +B1Z sp2_sp3_2 C10 C11 C12 C46 60.000 20.0 6 +B1Z sp2_sp2_3 C10 C11 N23 C14 180.000 5.0 1 +B1Z sp3_sp3_3 C46 C12 C13 C48 -60.000 10.0 3 +B1Z sp3_sp3_4 C47 C12 C46 H46 -60.000 10.0 3 +B1Z sp3_sp3_5 C46 C12 C47 H47 -60.000 10.0 3 +B1Z sp2_sp3_3 C15 C14 C13 C48 -60.000 20.0 6 +B1Z sp3_sp3_6 C12 C13 C48 C49 180.000 10.0 3 +B1Z sp2_sp2_4 C13 C14 C15 C53 0.000 5.0 2 +B1Z sp2_sp2_5 C15 C14 N23 C11 180.000 5.0 1 +B1Z sp2_sp2_6 C53 C15 C16 C17 180.000 5.0 2 +B1Z sp2_sp3_4 C14 C15 C53 H53 0.000 20.0 6 +B1Z sp2_sp3_5 C15 C16 C17 C54 -60.000 20.0 6 +B1Z sp2_sp2_7 C15 C16 N24 C19 180.000 5.0 1 +B1Z sp3_sp3_7 C54 C17 C18 C60 -60.000 10.0 3 +B1Z sp3_sp3_8 C55 C17 C54 H54 -60.000 10.0 3 +B1Z sp3_sp3_9 C54 C17 C55 C56 -60.000 10.0 3 +B1Z sp3_sp3_10 C20 C1 C2 C25 -60.000 10.0 3 +B1Z sp3_sp3_11 C20 C1 C19 C18 60.000 10.0 3 +B1Z sp3_sp3_12 C2 C1 C20 H20 180.000 10.0 3 +B1Z sp2_sp3_6 C4 N21 C1 C20 -120.000 20.0 6 +B1Z sp3_sp3_13 C60 C18 C19 C1 60.000 10.0 3 +B1Z sp3_sp3_14 C17 C18 C60 C61 180.000 10.0 3 +B1Z sp2_sp3_7 C16 N24 C19 C1 120.000 20.0 6 +B1Z sp2_sp3_8 C4D N9A C1A C2A 150.000 20.0 6 +B1Z sp3_sp3_15 O6A C1A C2A O7A 180.000 10.0 3 +B1Z sp3_sp3_16 C2A C1A O6A C4A 180.000 10.0 3 +B1Z const_3 N3A C2C N1A C6A 0.000 0.0 1 +B1Z const_4 N0A C6A N1A C2C 180.000 0.0 1 +B1Z sp2_sp3_9 C5B C6B C1B H1B 150.000 20.0 6 +B1Z const_5 C7B C8B N1B C1R 0.000 0.0 1 +B1Z sp2_sp3_10 C2B N1B C1R C2R 150.000 20.0 6 +B1Z const_6 N3B C2B N1B C1R 180.000 0.0 1 +B1Z sp3_sp3_17 N59 C1P C2P C3P 180.000 10.0 3 +B1Z sp2_sp3_11 C57 N59 C1P C2P 120.000 20.0 6 +B1Z sp3_sp3_18 N1B C1R C2R O7R 60.000 10.0 3 +B1Z sp3_sp3_19 N1B C1R O6R C4R 60.000 10.0 3 +B1Z sp3_sp3_20 C25 C2 C3 C30 -60.000 10.0 3 +B1Z sp3_sp3_21 C26 C2 C25 H25 -60.000 10.0 3 +B1Z sp3_sp3_22 C25 C2 C26 C27 -60.000 10.0 3 +B1Z sp2_sp3_12 O28 C27 C26 C2 120.000 20.0 6 +B1Z sp2_sp2_8 C26 C27 N29 HN29 180.000 5.0 2 +B1Z sp3_sp3_23 O7A C2A C3A O8A -60.000 10.0 3 +B1Z sp3_sp3_24 C1A C2A O7A HO7A 180.000 10.0 3 +B1Z const_7 N1B C2B N3B C9B 0.000 0.0 1 +B1Z sp2_sp3_13 C5 C4 C3 C30 -60.000 20.0 6 +B1Z sp3_sp3_25 C2 C3 C30 C31 180.000 10.0 3 +B1Z const_8 N1A C2C N3A C4D 0.000 0.0 1 +B1Z sp3_sp3_26 C1P C2P C3P H3P 180.000 10.0 3 +B1Z sp3_sp3_27 C1P C2P O3P P 180.000 10.0 3 +B1Z sp3_sp3_28 C2R C3R O2P P 180.000 10.0 3 +B1Z sp3_sp3_29 C1R C2R O7R HO7R 180.000 10.0 3 +B1Z sp3_sp3_30 O7R C2R C3R O2P -60.000 10.0 3 +B1Z sp3_sp3_31 C3 C30 C31 C32 180.000 10.0 3 +B1Z sp2_sp3_14 O33 C32 C31 C30 120.000 20.0 6 +B1Z sp2_sp2_9 C31 C32 N34 HN34 180.000 5.0 2 +B1Z sp2_sp2_10 C5 C4 N21 C1 180.000 5.0 1 +B1Z sp2_sp2_11 C3 C4 C5 C35 0.000 5.0 2 +B1Z sp2_sp3_15 O39 C38 C37 C7 120.000 20.0 6 +B1Z sp2_sp2_12 C37 C38 N40 HN40 180.000 5.0 2 +B1Z sp3_sp3_32 C2A C3A O8A HO8A 180.000 10.0 3 +B1Z sp3_sp3_33 O8A C3A C4A C5A 60.000 10.0 3 +B1Z const_9 C5E C4D N3A C2C 0.000 0.0 1 +B1Z const_10 C4B C9B N3B C2B 180.000 0.0 1 +B1Z sp3_sp3_34 O2P C3R C4R C5R 60.000 10.0 3 +B1Z sp2_sp3_16 C4 C5 C35 H35 0.000 20.0 6 +B1Z sp2_sp2_13 C35 C5 C6 C7 180.000 5.0 2 +B1Z sp3_sp3_35 C8 C41 C42 C43 180.000 10.0 3 +B1Z sp2_sp3_17 O44 C43 C42 C41 120.000 20.0 6 +B1Z sp2_sp2_14 C42 C43 N45 HN45 180.000 5.0 2 +B1Z sp3_sp3_36 C13 C48 C49 C50 180.000 10.0 3 +B1Z sp2_sp3_18 O51 C50 C49 C48 120.000 20.0 6 +B1Z sp2_sp2_15 C5 C6 N22 C9 180.000 5.0 1 +B1Z sp2_sp3_19 C5 C6 C7 C36 -60.000 20.0 6 +B1Z sp3_sp3_37 C3A C4A C5A H5AA 180.000 10.0 3 +B1Z sp3_sp3_38 C5A C4A O6A C1A 180.000 10.0 3 +B1Z const_11 C5B C4B C9B N3B 180.000 0.0 1 +B1Z const_12 C9B C4B C5B C0B 180.000 0.0 1 +B1Z const_13 N3A C4D N9A C1A 0.000 0.0 1 +B1Z const_14 N3A C4D C5E C6A 0.000 0.0 1 +B1Z sp3_sp3_39 C3R C4R C5R O8R 180.000 10.0 3 +B1Z sp3_sp3_40 C5R C4R O6R C1R 180.000 10.0 3 +B1Z sp2_sp2_16 C49 C50 N52 HN52 180.000 5.0 2 +B1Z sp3_sp3_41 H36 C36 C7 C37 60.000 10.0 3 +B1Z sp3_sp3_42 C38 C37 C7 C36 60.000 10.0 3 +B1Z sp3_sp3_43 C36 C7 C8 C41 -60.000 10.0 3 +B1Z sp3_sp3_44 C17 C55 C56 C57 180.000 10.0 3 +B1Z sp2_sp3_20 O58 C57 C56 C55 120.000 20.0 6 +B1Z sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +B1Z const_15 C0B C5B C6B C1B 0.000 0.0 1 +B1Z const_16 C4D C5E C6A N0A 180.000 0.0 1 +B1Z const_17 C4D C5E N7A C8A 0.000 0.0 1 +B1Z sp3_sp3_45 C4R C5R O8R HO8R 180.000 10.0 3 +B1Z sp3_sp3_46 C42 C41 C8 C7 180.000 10.0 3 +B1Z sp2_sp3_21 C10 C9 C8 C41 -60.000 20.0 6 +B1Z sp2_sp3_22 O62 C61 C60 C18 120.000 20.0 6 +B1Z sp2_sp2_18 C60 C61 N63 HN63 180.000 5.0 2 +B1Z const_18 C1B C6B C7B C8B 180.000 0.0 1 +B1Z const_19 N9A C8A N7A C5E 0.000 0.0 1 +B1Z sp2_sp2_19 C11 C10 C9 C8 180.000 5.0 2 +B1Z sp2_sp2_20 C10 C9 N22 C6 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -1260,26 +1243,46 @@ B1Z chir_3 C2 C1 C3 C26 positive B1Z chir_4 C3 C4 C2 C30 positive B1Z chir_5 C7 C6 C8 C37 positive B1Z chir_6 C8 C9 C7 C41 positive -B1Z chir_7 C13 C14 C12 C48 positive -B1Z chir_8 C17 C16 C18 C55 negative -B1Z chir_9 C18 C19 C17 C60 negative -B1Z chir_10 C19 N24 C1 C18 negative -B1Z chir_11 C1A O6A N9A C2A negative -B1Z chir_12 C1R O6R N1B C2R positive -B1Z chir_13 C2A O7A C1A C3A negative -B1Z chir_14 C2P O3P C1P C3P negative -B1Z chir_15 C2R O7R C1R C3R negative -B1Z chir_16 C3A O8A C4A C2A positive -B1Z chir_17 C3R O2P C4R C2R positive -B1Z chir_18 C4A O6A C3A C5A negative -B1Z chir_19 C4R O6R C3R C5R negative -B1Z chir_20 C12 C11 C13 C46 both +B1Z chir_7 C12 C11 C13 C46 both +B1Z chir_8 C13 C14 C12 C48 positive +B1Z chir_9 C17 C16 C18 C55 negative +B1Z chir_10 C18 C19 C17 C60 negative +B1Z chir_11 C19 N24 C1 C18 negative +B1Z chir_12 C1A O6A N9A C2A negative +B1Z chir_13 C1R O6R N1B C2R positive +B1Z chir_14 C2A O7A C1A C3A negative +B1Z chir_15 C2P O3P C1P C3P negative +B1Z chir_16 C2R O7R C1R C3R negative +B1Z chir_17 C3A O8A C4A C2A positive +B1Z chir_18 C3R O2P C4R C2R positive +B1Z chir_19 C4A O6A C3A C5A negative +B1Z chir_20 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +B1Z plan-29 CO 0.060 +B1Z plan-29 N21 0.060 +B1Z plan-29 C1 0.060 +B1Z plan-29 C4 0.060 +B1Z plan-30 CO 0.060 +B1Z plan-30 N22 0.060 +B1Z plan-30 C6 0.060 +B1Z plan-30 C9 0.060 +B1Z plan-31 CO 0.060 +B1Z plan-31 N24 0.060 +B1Z plan-31 C16 0.060 +B1Z plan-31 C19 0.060 +B1Z plan-32 CO 0.060 +B1Z plan-32 N3B 0.060 +B1Z plan-32 C2B 0.060 +B1Z plan-32 C9B 0.060 +B1Z plan-33 CO 0.060 +B1Z plan-33 N23 0.060 +B1Z plan-33 C11 0.060 +B1Z plan-33 C14 0.060 B1Z plan-1 C0B 0.020 B1Z plan-1 C1B 0.020 B1Z plan-1 C4B 0.020 @@ -1480,14 +1483,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B1Z acedrg 289 "dictionary generator" -B1Z acedrg_database 12 "data source" -B1Z rdkit 2019.09.1 "Chemoinformatics tool" -B1Z servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B1Z servalcat 0.4.62 'optimization tool' +B1Z acedrg 311 'dictionary generator' +B1Z 'acedrg_database' 12 'data source' +B1Z rdkit 2019.09.1 'Chemoinformatics tool' +B1Z servalcat 0.4.93 'optimization tool' +B1Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B22.cif b/b/B22.cif index 9e6d16d5fb..1efda5aad8 100644 --- a/b/B22.cif +++ b/b/B22.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level B22 B22 . NON-POLYMER 56 34 . data_comp_B22 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,63 +20,63 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B22 CU CU CU CU 2.00 12.409 2.974 3.623 -B22 S S S S3 0 9.720 0.207 9.871 -B22 O1 O1 O O 0 9.187 0.082 8.554 -B22 O2 O2 O O 0 8.939 -0.259 10.970 -B22 N1 N1 N N32 0 9.994 1.766 10.118 -B22 C1 C1 C CR6 0 13.742 -1.957 9.953 -B22 C2 C2 C CR16 0 12.957 -1.858 11.098 -B22 C3 C3 C CR16 0 11.738 -1.206 11.086 -B22 C4 C4 C CR6 0 11.277 -0.637 9.906 -B22 C5 C5 C CR16 0 12.045 -0.717 8.753 -B22 C6 C6 C CR16 0 13.260 -1.373 8.786 -B22 C7 C7 C CH2 0 15.076 -2.675 9.974 -B22 C8 C8 C CH2 0 14.994 -4.194 9.886 -B22 N9 N9 N NH1 0 14.021 -4.655 8.895 -B22 C10 C10 C C 0 14.298 -4.891 7.602 -B22 O10 O10 O O 0 15.445 -5.045 7.171 -B22 C11 C11 C CR6 0 13.130 -4.876 6.657 -B22 C12 C12 C CR16 0 12.168 -5.880 6.654 -B22 C13 C13 C CR16 0 11.104 -5.815 5.773 -B22 C14 C14 C CR16 0 10.985 -4.759 4.892 -B22 C15 C15 C CR6 0 11.929 -3.732 4.898 -B22 C16 C16 C CR16 0 13.017 -3.817 5.768 -B22 N17 N17 N NH1 0 11.794 -2.670 3.962 -B22 C18 C18 C C 0 12.765 -1.909 3.380 -B22 O18 O18 O O 0 13.944 -2.260 3.261 -B22 C19 C19 C CH2 0 12.353 -0.497 2.971 -B22 N20 N20 N N30 0 12.505 0.554 3.993 -B22 C21 C21 C CH2 0 11.422 0.625 4.989 -B22 C22 C22 C C 0 10.355 1.651 4.618 -B22 OXA OXA O O 0 9.183 1.233 4.499 -B22 OXB OXB O OC -1 10.719 2.840 4.458 -B22 C23 C23 C CH2 0 13.867 0.833 4.483 -B22 C24 C24 C C 0 14.700 1.650 3.496 -B22 OXC OXC O O 0 15.817 1.190 3.176 -B22 OXD OXD O OC -1 14.209 2.725 3.076 -B22 HN12 HN12 H H 0 10.550 2.108 9.559 -B22 HN11 HN11 H H 0 10.116 1.964 10.946 -B22 H2 H2 H H 0 13.262 -2.247 11.903 -B22 H3 H3 H H 0 11.226 -1.152 11.869 -B22 H5 H5 H H 0 11.739 -0.332 7.955 -B22 H6 H6 H H 0 13.775 -1.428 7.996 -B22 H71 H71 H H 0 15.547 -2.440 10.800 -B22 H72 H72 H H 0 15.625 -2.352 9.229 -B22 H81 H81 H H 0 14.742 -4.547 10.760 -B22 H82 H82 H H 0 15.877 -4.548 9.665 -B22 HN9 HN9 H H 0 13.199 -4.698 9.171 -B22 H12 H12 H H 0 12.240 -6.604 7.252 -B22 H13 H13 H H 0 10.454 -6.498 5.772 -B22 H14 H14 H H 0 10.257 -4.723 4.295 -B22 H16 H16 H H 0 13.657 -3.130 5.779 -B22 HN17 HN17 H H 0 10.960 -2.504 3.722 -B22 H191 H191 H H 0 11.420 -0.518 2.677 -B22 H192 H192 H H 0 12.888 -0.242 2.192 -B22 H212 H212 H H 0 11.781 0.857 5.868 -B22 H211 H211 H H 0 10.996 -0.253 5.075 -B22 H231 H231 H H 0 14.331 -0.008 4.671 -B22 H232 H232 H H 0 13.825 1.332 5.323 +B22 CU CU CU CU 2.00 11.491 0.426 2.862 +B22 S S S S3 0 10.562 -0.464 14.393 +B22 O1 O1 O O 0 10.087 0.753 13.819 +B22 O2 O2 O O 0 9.622 -1.499 14.676 +B22 N1 N1 N N32 0 11.269 -0.083 15.779 +B22 C1 C1 C CR6 0 13.733 -2.260 11.641 +B22 C2 C2 C CR16 0 13.222 -2.972 12.723 +B22 C3 C3 C CR16 0 12.258 -2.433 13.553 +B22 C4 C4 C CR6 0 11.791 -1.148 13.318 +B22 C5 C5 C CR16 0 12.295 -0.411 12.255 +B22 C6 C6 C CR16 0 13.255 -0.969 11.433 +B22 C7 C7 C CH2 0 14.795 -2.861 10.741 +B22 C8 C8 C CH2 0 14.323 -4.004 9.861 +B22 N9 N9 N NH1 0 13.382 -3.569 8.828 +B22 C10 C10 C C 0 13.721 -3.319 7.549 +B22 O10 O10 O O 0 14.907 -3.229 7.206 +B22 C11 C11 C CR6 0 12.623 -3.247 6.507 +B22 C12 C12 C CR16 0 11.293 -3.600 6.742 +B22 C13 C13 C CR16 0 10.351 -3.504 5.735 +B22 C14 C14 C CR16 0 10.702 -3.043 4.486 +B22 C15 C15 C CR6 0 12.025 -2.687 4.215 +B22 C16 C16 C CR16 0 12.969 -2.781 5.240 +B22 N17 N17 N NH1 0 12.293 -2.217 2.897 +B22 C18 C18 C C 0 13.470 -1.900 2.273 +B22 O18 O18 O O 0 14.598 -2.040 2.754 +B22 C19 C19 C CH2 0 13.317 -1.322 0.873 +B22 N20 N20 N N30 0 12.471 -0.117 0.841 +B22 C21 C21 C CH2 0 11.233 -0.170 0.042 +B22 C22 C22 C C 0 10.006 0.331 0.806 +B22 OXA OXA O O 0 9.216 1.074 0.184 +B22 OXB OXB O OC -1 9.870 -0.036 1.997 +B22 C23 C23 C CH2 0 13.198 1.162 0.778 +B22 C24 C24 C C 0 13.966 1.504 2.061 +B22 OXC OXC O O 0 15.093 2.024 1.920 +B22 OXD OXD O OC -1 13.419 1.246 3.161 +B22 HN12 HN12 H H 0 11.931 0.457 15.687 +B22 HN11 HN11 H H 0 10.712 0.101 16.407 +B22 H2 H2 H H 0 13.530 -3.849 12.885 +B22 H3 H3 H H 0 11.921 -2.932 14.271 +B22 H5 H5 H H 0 11.985 0.457 12.091 +B22 H6 H6 H H 0 13.591 -0.463 10.710 +B22 H71 H71 H H 0 15.530 -3.186 11.300 +B22 H72 H72 H H 0 15.162 -2.159 10.164 +B22 H81 H81 H H 0 13.887 -4.676 10.419 +B22 H82 H82 H H 0 15.098 -4.425 9.443 +B22 HN9 HN9 H H 0 12.580 -3.429 9.119 +B22 H12 H12 H H 0 11.030 -3.920 7.585 +B22 H13 H13 H H 0 9.458 -3.750 5.906 +B22 H14 H14 H H 0 10.050 -2.985 3.809 +B22 H16 H16 H H 0 13.853 -2.535 5.066 +B22 HN17 HN17 H H 0 11.574 -2.111 2.396 +B22 H191 H191 H H 0 12.940 -2.014 0.293 +B22 H192 H192 H H 0 14.207 -1.108 0.526 +B22 H212 H212 H H 0 11.056 -1.089 -0.244 +B22 H211 H211 H H 0 11.342 0.369 -0.768 +B22 H231 H231 H H 0 12.564 1.888 0.605 +B22 H232 H232 H H 0 13.827 1.143 0.028 loop_ _chem_comp_tree.comp_id @@ -217,8 +216,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B22 OXB CU SING n 1.88 0.04 1.88 0.04 -B22 OXD CU SING n 1.88 0.04 1.88 0.04 +B22 OXB CU SINGLE n 2.08 0.22 2.08 0.22 +B22 OXD CU SINGLE n 2.08 0.22 2.08 0.22 B22 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 B22 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 B22 S N1 SINGLE n 1.602 0.0108 1.602 0.0108 @@ -394,49 +393,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B22 sp3_sp3_2 HN12 N1 S O1 -60.000 10.0 3 -B22 sp2_sp3_1 C3 C4 S O1 150.000 20.0 6 -B22 sp3_sp3_7 C1 C7 C8 N9 180.000 10.0 3 -B22 sp2_sp3_14 C10 N9 C8 C7 120.000 20.0 6 -B22 sp2_sp2_45 C11 C10 N9 C8 180.000 5.0 2 -B22 sp2_sp2_48 O10 C10 N9 HN9 180.000 5.0 2 -B22 sp2_sp2_49 N9 C10 C11 C12 180.000 5.0 2 -B22 sp2_sp2_52 O10 C10 C11 C16 180.000 5.0 2 -B22 const_sp2_sp2_1 C16 C11 C12 C13 0.000 0.0 1 -B22 const_sp2_sp2_4 C10 C11 C12 H12 0.000 0.0 1 -B22 const_53 C12 C11 C16 C15 0.000 0.0 1 -B22 const_56 C10 C11 C16 H16 0.000 0.0 1 -B22 const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -B22 const_sp2_sp2_8 H12 C12 C13 H13 0.000 0.0 1 -B22 const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -B22 const_12 H13 C13 C14 H14 0.000 0.0 1 -B22 const_13 C13 C14 C15 C16 0.000 0.0 1 -B22 const_16 H14 C14 C15 N17 0.000 0.0 1 -B22 const_17 C14 C15 C16 C11 0.000 0.0 1 -B22 const_20 N17 C15 C16 H16 0.000 0.0 1 -B22 sp2_sp2_57 C14 C15 N17 C18 180.000 5.0 2 -B22 sp2_sp2_60 C16 C15 N17 HN17 180.000 5.0 2 -B22 sp2_sp2_61 C19 C18 N17 C15 180.000 5.0 2 -B22 sp2_sp2_64 O18 C18 N17 HN17 180.000 5.0 2 -B22 sp2_sp3_20 N17 C18 C19 N20 120.000 20.0 6 -B22 sp3_sp3_17 C18 C19 N20 C21 -60.000 10.0 3 -B22 sp3_sp3_22 C22 C21 N20 C19 180.000 10.0 3 -B22 sp3_sp3_29 C24 C23 N20 C19 -60.000 10.0 3 -B22 sp2_sp3_26 OXA C22 C21 N20 120.000 20.0 6 -B22 sp2_sp3_32 OXC C24 C23 N20 120.000 20.0 6 -B22 sp2_sp3_8 C2 C1 C7 C8 -90.000 20.0 6 -B22 const_21 C6 C1 C2 C3 0.000 0.0 1 -B22 const_24 C7 C1 C2 H2 0.000 0.0 1 -B22 const_41 C2 C1 C6 C5 0.000 0.0 1 -B22 const_44 C7 C1 C6 H6 0.000 0.0 1 -B22 const_25 C1 C2 C3 C4 0.000 0.0 1 -B22 const_28 H2 C2 C3 H3 0.000 0.0 1 -B22 const_29 C2 C3 C4 C5 0.000 0.0 1 -B22 const_32 H3 C3 C4 S 0.000 0.0 1 -B22 const_33 C3 C4 C5 C6 0.000 0.0 1 -B22 const_36 S C4 C5 H5 0.000 0.0 1 -B22 const_37 C4 C5 C6 C1 0.000 0.0 1 -B22 const_40 H5 C5 C6 H6 0.000 0.0 1 +B22 sp3_sp3_1 HN12 N1 S O1 -60.000 10.0 3 +B22 sp2_sp3_1 C3 C4 S O1 150.000 20.0 6 +B22 sp3_sp3_2 C1 C7 C8 N9 180.000 10.0 3 +B22 sp2_sp3_2 C10 N9 C8 C7 120.000 20.0 6 +B22 sp2_sp2_1 O10 C10 N9 C8 0.000 5.0 2 +B22 sp2_sp2_2 N9 C10 C11 C12 180.000 5.0 2 +B22 const_0 C10 C11 C12 C13 180.000 0.0 1 +B22 const_1 C10 C11 C16 C15 180.000 0.0 1 +B22 const_2 C11 C12 C13 C14 0.000 0.0 1 +B22 const_3 C12 C13 C14 C15 0.000 0.0 1 +B22 const_4 C13 C14 C15 N17 180.000 0.0 1 +B22 const_5 N17 C15 C16 C11 180.000 0.0 1 +B22 sp2_sp2_3 C14 C15 N17 C18 180.000 5.0 2 +B22 sp2_sp2_4 O18 C18 N17 C15 0.000 5.0 2 +B22 sp2_sp3_3 N17 C18 C19 N20 120.000 20.0 6 +B22 sp3_sp3_3 C18 C19 N20 C21 -60.000 10.0 3 +B22 sp3_sp3_4 C22 C21 N20 C19 180.000 10.0 3 +B22 sp3_sp3_5 C24 C23 N20 C19 -60.000 10.0 3 +B22 sp2_sp3_4 OXA C22 C21 N20 120.000 20.0 6 +B22 sp2_sp3_5 OXC C24 C23 N20 120.000 20.0 6 +B22 sp2_sp3_6 C2 C1 C7 C8 -90.000 20.0 6 +B22 const_6 C7 C1 C2 C3 180.000 0.0 1 +B22 const_7 C7 C1 C6 C5 180.000 0.0 1 +B22 const_8 C1 C2 C3 C4 0.000 0.0 1 +B22 const_9 C2 C3 C4 S 180.000 0.0 1 +B22 const_10 S C4 C5 C6 180.000 0.0 1 +B22 const_11 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -526,14 +509,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B22 acedrg 290 "dictionary generator" -B22 acedrg_database 12 "data source" -B22 rdkit 2019.09.1 "Chemoinformatics tool" -B22 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B22 servalcat 0.4.62 'optimization tool' +B22 acedrg 311 'dictionary generator' +B22 'acedrg_database' 12 'data source' +B22 rdkit 2019.09.1 'Chemoinformatics tool' +B22 servalcat 0.4.93 'optimization tool' +B22 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B30.cif b/b/B30.cif index fbd57b6daf..8fa8089f2a 100644 --- a/b/B30.cif +++ b/b/B30.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level B30 B30 "{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER" NON-POLYMER 39 24 . data_comp_B30 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,46 +20,46 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B30 CU CU CU CU 2.00 13.942 -3.194 3.950 -B30 S S S S3 0 10.436 -0.759 14.024 -B30 O1 O1 O O 0 9.675 0.308 13.460 -B30 O2 O2 O O 0 9.757 -1.932 14.464 -B30 N1 N1 N N32 0 11.206 -0.158 15.294 -B30 C1 C1 C CR6 0 13.510 -2.077 10.944 -B30 C2 C2 C CR16 0 13.772 -2.203 12.301 -B30 C3 C3 C CR16 0 12.842 -1.804 13.241 -B30 C4 C4 C CR6 0 11.632 -1.268 12.823 -B30 C5 C5 C CR16 0 11.353 -1.143 11.469 -B30 C6 C6 C CR16 0 12.291 -1.546 10.540 -B30 C7 C7 C C 0 14.525 -2.520 9.928 -B30 O7 O7 O O 0 14.757 -3.722 9.774 -B30 N8 N8 N NH1 0 15.126 -1.559 9.208 -B30 C9 C9 C CH2 0 16.066 -1.816 8.123 -B30 C10 C10 C CH2 0 15.356 -2.092 6.805 -B30 N11 N11 N N30 0 16.210 -2.816 5.831 -B30 C12 C12 C CH2 0 16.631 -2.141 4.565 -B30 C13 C13 C C 0 15.509 -1.447 3.779 -B30 OXA OXA O O 0 15.390 -0.214 3.941 -B30 OXB OXB O OC -1 14.797 -2.147 3.028 -B30 C14 C14 C CH2 0 16.046 -4.298 5.753 -B30 C15 C15 C C 0 14.950 -4.787 4.800 -B30 OXC OXC O OC -1 13.814 -4.277 4.894 -B30 OXD OXD O O 0 15.273 -5.676 3.983 -B30 HN11 HN11 H H 0 11.736 0.490 15.097 -B30 HN12 HN12 H H 0 11.522 -0.761 15.819 -B30 H2 H2 H H 0 14.593 -2.564 12.589 -B30 H3 H3 H H 0 13.029 -1.891 14.155 -B30 H5 H5 H H 0 10.535 -0.783 11.187 -B30 H6 H6 H H 0 12.100 -1.457 9.621 -B30 HN8 HN8 H H 0 14.946 -0.725 9.375 -B30 H91 H91 H H 0 16.631 -2.581 8.358 -B30 H92 H92 H H 0 16.649 -1.036 8.020 -B30 H101 H101 H H 0 15.068 -1.233 6.429 -B30 H102 H102 H H 0 14.547 -2.618 6.988 -B30 H121 H121 H H 0 17.057 -2.796 3.976 -B30 H122 H122 H H 0 17.309 -1.473 4.786 -B30 H141 H141 H H 0 15.854 -4.646 6.647 -B30 H142 H142 H H 0 16.897 -4.691 5.472 +B30 CU CU CU CU 2.00 14.264 -3.587 3.580 +B30 S S S S3 0 10.828 -0.652 14.402 +B30 O1 O1 O O 0 10.170 0.563 14.050 +B30 O2 O2 O O 0 10.033 -1.782 14.754 +B30 N1 N1 N N32 0 11.765 -0.329 15.660 +B30 C1 C1 C CR6 0 13.530 -1.909 10.937 +B30 C2 C2 C CR16 0 13.182 -2.803 11.949 +B30 C3 C3 C CR16 0 12.373 -2.423 13.002 +B30 C4 C4 C CR6 0 11.868 -1.133 13.052 +B30 C5 C5 C CR16 0 12.188 -0.228 12.051 +B30 C6 C6 C CR16 0 13.000 -0.620 11.006 +B30 C7 C7 C C 0 14.415 -2.419 9.816 +B30 O7 O7 O O 0 14.678 -3.626 9.737 +B30 N8 N8 N NH1 0 14.920 -1.536 8.931 +B30 C9 C9 C CH2 0 15.747 -1.906 7.788 +B30 C10 C10 C CH2 0 14.913 -2.343 6.581 +B30 N11 N11 N N30 0 15.603 -2.962 5.419 +B30 C12 C12 C CH2 0 16.432 -2.061 4.558 +B30 C13 C13 C C 0 15.595 -1.215 3.599 +B30 OXA OXA O O 0 15.728 0.026 3.671 +B30 OXB OXB O OC -1 14.834 -1.816 2.805 +B30 C14 C14 C CH2 0 16.093 -4.368 5.573 +B30 C15 C15 C C 0 14.973 -5.412 5.553 +B30 OXC OXC O OC -1 14.080 -5.302 4.679 +B30 OXD OXD O O 0 15.030 -6.315 6.415 +B30 HN11 HN11 H H 0 12.360 0.270 15.499 +B30 HN12 HN12 H H 0 12.036 -1.033 16.074 +B30 H2 H2 H H 0 13.517 -3.682 11.934 +B30 H3 H3 H H 0 12.161 -3.037 13.677 +B30 H5 H5 H H 0 11.852 0.646 12.080 +B30 H6 H6 H H 0 13.203 0.007 10.337 +B30 HN8 HN8 H H 0 14.800 -0.686 9.011 +B30 H91 H91 H H 0 16.353 -2.629 8.049 +B30 H92 H92 H H 0 16.296 -1.135 7.537 +B30 H101 H101 H H 0 14.426 -1.553 6.260 +B30 H102 H102 H H 0 14.233 -2.972 6.906 +B30 H121 H121 H H 0 17.059 -2.590 4.026 +B30 H122 H122 H H 0 16.964 -1.465 5.122 +B30 H141 H141 H H 0 16.584 -4.450 6.416 +B30 H142 H142 H H 0 16.719 -4.584 4.853 loop_ _chem_comp_tree.comp_id @@ -165,8 +164,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B30 OXB CU SING n 2.08 0.22 2.08 0.22 -B30 OXC CU SING n 2.08 0.22 2.08 0.22 +B30 OXB CU SINGLE n 2.08 0.22 2.08 0.22 +B30 OXC CU SINGLE n 2.08 0.22 2.08 0.22 B30 S O1 DOUBLE n 1.426 0.0100 1.426 0.0100 B30 S O2 DOUBLE n 1.426 0.0100 1.426 0.0100 B30 S N1 SINGLE n 1.602 0.0108 1.602 0.0108 @@ -282,7 +281,7 @@ B30 H141 C14 H142 107.736 1.69 B30 C14 C15 OXC 117.195 2.24 B30 C14 C15 OXD 117.195 2.24 B30 OXC C15 OXD 125.611 1.50 -B30 OXC CU OXB 163.346 5.0 +B30 OXB CU OXC 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -294,31 +293,23 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B30 sp3_sp3_2 HN11 N1 S O1 -60.000 10.0 3 -B30 sp2_sp3_1 C3 C4 S O1 150.000 20.0 6 -B30 sp2_sp2_29 C1 C7 N8 C9 180.000 5.0 2 -B30 sp2_sp2_32 O7 C7 N8 HN8 180.000 5.0 2 -B30 sp2_sp3_8 C7 N8 C9 C10 120.000 20.0 6 -B30 sp3_sp3_7 N11 C10 C9 N8 180.000 10.0 3 -B30 sp3_sp3_17 C9 C10 N11 C12 -60.000 10.0 3 -B30 sp3_sp3_22 C13 C12 N11 C10 180.000 10.0 3 -B30 sp3_sp3_29 C15 C14 N11 C10 -60.000 10.0 3 -B30 sp2_sp3_14 OXA C13 C12 N11 120.000 20.0 6 -B30 sp2_sp3_20 OXC C15 C14 N11 120.000 20.0 6 -B30 sp2_sp2_25 C2 C1 C7 N8 180.000 5.0 2 -B30 sp2_sp2_28 C6 C1 C7 O7 180.000 5.0 2 -B30 const_sp2_sp2_1 C6 C1 C2 C3 0.000 0.0 1 -B30 const_sp2_sp2_4 C7 C1 C2 H2 0.000 0.0 1 -B30 const_21 C2 C1 C6 C5 0.000 0.0 1 -B30 const_24 C7 C1 C6 H6 0.000 0.0 1 -B30 const_sp2_sp2_5 C1 C2 C3 C4 0.000 0.0 1 -B30 const_sp2_sp2_8 H2 C2 C3 H3 0.000 0.0 1 -B30 const_sp2_sp2_9 C2 C3 C4 C5 0.000 0.0 1 -B30 const_12 H3 C3 C4 S 0.000 0.0 1 -B30 const_13 C3 C4 C5 C6 0.000 0.0 1 -B30 const_16 S C4 C5 H5 0.000 0.0 1 -B30 const_17 C4 C5 C6 C1 0.000 0.0 1 -B30 const_20 H5 C5 C6 H6 0.000 0.0 1 +B30 sp3_sp3_1 HN11 N1 S O1 -60.000 10.0 3 +B30 sp2_sp3_1 C3 C4 S O1 150.000 20.0 6 +B30 sp2_sp2_1 O7 C7 N8 C9 0.000 5.0 2 +B30 sp2_sp3_2 C7 N8 C9 C10 120.000 20.0 6 +B30 sp3_sp3_2 N11 C10 C9 N8 180.000 10.0 3 +B30 sp3_sp3_3 C9 C10 N11 C12 -60.000 10.0 3 +B30 sp3_sp3_4 C13 C12 N11 C10 180.000 10.0 3 +B30 sp3_sp3_5 C15 C14 N11 C10 -60.000 10.0 3 +B30 sp2_sp3_3 OXA C13 C12 N11 120.000 20.0 6 +B30 sp2_sp3_4 OXC C15 C14 N11 120.000 20.0 6 +B30 sp2_sp2_2 C2 C1 C7 O7 0.000 5.0 2 +B30 const_0 C7 C1 C2 C3 180.000 0.0 1 +B30 const_1 C7 C1 C6 C5 180.000 0.0 1 +B30 const_2 C1 C2 C3 C4 0.000 0.0 1 +B30 const_3 C2 C3 C4 S 180.000 0.0 1 +B30 const_4 S C4 C5 C6 180.000 0.0 1 +B30 const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -382,14 +373,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B30 acedrg 289 "dictionary generator" -B30 acedrg_database 12 "data source" -B30 rdkit 2019.09.1 "Chemoinformatics tool" -B30 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B30 servalcat 0.4.62 'optimization tool' +B30 acedrg 311 'dictionary generator' +B30 'acedrg_database' 12 'data source' +B30 rdkit 2019.09.1 'Chemoinformatics tool' +B30 servalcat 0.4.93 'optimization tool' +B30 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B69.cif b/b/B69.cif index 3018861e36..f664f922df 100644 --- a/b/B69.cif +++ b/b/B69.cif @@ -20,61 +20,61 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B69 KOAC KOAC K K 1.00 24.284 52.803 32.662 -B69 KOAD KOAD K K 1.00 22.922 47.533 34.967 -B69 KOAE KOAE K K 1.00 25.609 54.395 37.278 -B69 CAA CAA C CH3 0 9.763 61.721 37.289 -B69 CAP CAP C CH2 0 9.826 60.287 37.785 -B69 CAQ CAQ C CH2 0 11.181 59.599 37.671 -B69 CAS CAS C CH2 0 11.249 58.156 38.170 -B69 CAV CAV C CR6 0 12.615 57.513 38.066 -B69 CAI CAI C CR16 0 12.977 56.761 36.957 -B69 CAM CAM C CR16 0 14.229 56.177 36.856 -B69 CAH CAH C CR16 0 13.556 57.648 39.078 -B69 CAL CAL C CR16 0 14.808 57.064 38.986 -B69 CAX CAX C CR6 0 15.182 56.282 37.881 -B69 CAY CAY C CR6 0 16.550 55.658 37.767 -B69 CAO CAO C CR16 0 17.344 55.391 38.894 -B69 CAK CAK C CR16 0 18.604 54.826 38.784 -B69 CAN CAN C CR16 0 17.137 55.372 36.524 -B69 CAJ CAJ C CR16 0 18.400 54.813 36.423 -B69 CAW CAW C CR6 0 19.162 54.530 37.549 -B69 CAT CAT C CH2 0 20.543 53.922 37.435 -B69 CAR CAR C CH2 0 20.558 52.395 37.356 -B69 CAU CAU C CH2 0 21.917 51.699 37.370 -B69 CAZ CAZ C CH1 0 22.815 51.749 36.107 -B69 PBA PBA P P 0 22.065 50.935 34.660 -B69 OAC OAC O OP -1 23.178 50.556 33.696 -B69 OAD OAD O OP -1 21.309 49.704 35.138 -B69 OAB OAB O O 0 21.126 51.959 34.041 -B69 SBB SBB S S3 0 24.522 51.212 36.451 -B69 OAG OAG O O 0 25.276 51.717 35.343 -B69 OAF OAF O O 0 24.415 49.785 36.487 -B69 OAE OAE O OS -1 24.942 51.800 37.690 -B69 HAA HAA H H 0 8.858 62.067 37.406 -B69 HAAA HAAA H H 0 10.002 61.752 36.343 -B69 HAAB HAAB H H 0 10.387 62.272 37.799 -B69 HAP HAP H H 0 9.168 59.759 37.283 -B69 HAPA HAPA H H 0 9.551 60.275 38.727 -B69 HAQ HAQ H H 0 11.841 60.127 38.173 -B69 HAQA HAQA H H 0 11.458 59.610 36.728 -B69 HAS HAS H H 0 10.606 57.620 37.661 -B69 HASA HASA H H 0 10.960 58.135 39.106 -B69 HAI HAI H H 0 12.357 56.649 36.254 -B69 HAM HAM H H 0 14.422 55.664 36.089 -B69 HAH HAH H H 0 13.338 58.155 39.844 -B69 HAL HAL H H 0 15.412 57.185 39.698 -B69 HAO HAO H H 0 17.003 55.561 39.755 -B69 HAK HAK H H 0 19.098 54.645 39.568 -B69 HAN HAN H H 0 16.660 55.545 35.731 -B69 HAJ HAJ H H 0 18.754 54.623 35.568 -B69 HAT HAT H H 0 21.079 54.201 38.206 -B69 HATA HATA H H 0 20.983 54.279 36.636 -B69 HAR HAR H H 0 20.075 52.129 36.543 -B69 HARA HARA H H 0 20.032 52.055 38.112 -B69 HAU HAU H H 0 21.766 50.753 37.585 -B69 HAUA HAUA H H 0 22.433 52.067 38.119 -B69 HAZ HAZ H H 0 22.863 52.698 35.823 +B69 KOAC KOAC K K 1.00 23.568 49.669 31.425 +B69 KOAD KOAD K K 1.00 23.948 47.108 33.635 +B69 KOAE KOAE K K 1.00 24.841 51.997 40.572 +B69 CAA CAA C CH3 0 10.205 62.038 37.049 +B69 CAP CAP C CH2 0 10.148 60.702 37.770 +B69 CAQ CAQ C CH2 0 11.492 60.045 38.067 +B69 CAS CAS C CH2 0 11.475 58.572 38.481 +B69 CAV CAV C CR6 0 12.767 57.827 38.228 +B69 CAI CAI C CR16 0 13.053 57.279 36.985 +B69 CAM CAM C CR16 0 14.238 56.603 36.745 +B69 CAH CAH C CR16 0 13.715 57.663 39.227 +B69 CAL CAL C CR16 0 14.901 56.984 38.997 +B69 CAX CAX C CR6 0 15.200 56.408 37.750 +B69 CAY CAY C CR6 0 16.498 55.682 37.490 +B69 CAO CAO C CR16 0 17.324 55.229 38.533 +B69 CAK CAK C CR16 0 18.519 54.572 38.291 +B69 CAN CAN C CR16 0 16.988 55.463 36.191 +B69 CAJ CAJ C CR16 0 18.186 54.808 35.958 +B69 CAW CAW C CR6 0 18.976 54.348 37.001 +B69 CAT CAT C CH2 0 20.291 53.644 36.747 +B69 CAR CAR C CH2 0 20.222 52.126 36.561 +B69 CAU CAU C CH2 0 21.441 51.303 36.973 +B69 CAZ CAZ C CH1 0 22.754 51.427 36.155 +B69 PBA PBA P P 0 22.830 50.215 34.806 +B69 OAC OAC O OP -1 24.005 50.589 33.915 +B69 OAD OAD O OP -1 23.035 48.858 35.462 +B69 OAB OAB O O 0 21.518 50.272 34.038 +B69 SBB SBB S S3 0 24.229 51.461 37.222 +B69 OAG OAG O O 0 25.332 51.604 36.321 +B69 OAF OAF O O 0 24.207 50.205 37.912 +B69 OAE OAE O OS -1 24.056 52.605 38.069 +B69 HAA HAA H H 0 9.298 62.370 36.905 +B69 HAAA HAAA H H 0 10.649 61.926 36.187 +B69 HAAB HAAB H H 0 10.703 62.681 37.589 +B69 HAP HAP H H 0 9.608 60.086 37.229 +B69 HAPA HAPA H H 0 9.676 60.830 38.621 +B69 HAQ HAQ H H 0 11.916 60.559 38.788 +B69 HAQA HAQA H H 0 12.069 60.130 37.276 +B69 HAS HAS H H 0 10.752 58.116 38.001 +B69 HASA HASA H H 0 11.258 58.521 39.435 +B69 HAI HAI H H 0 12.427 57.374 36.285 +B69 HAM HAM H H 0 14.377 56.242 35.887 +B69 HAH HAH H H 0 13.549 58.025 40.083 +B69 HAL HAL H H 0 15.511 56.903 39.709 +B69 HAO HAO H H 0 17.053 55.343 39.427 +B69 HAK HAK H H 0 19.036 54.272 39.021 +B69 HAN HAN H H 0 16.489 55.754 35.447 +B69 HAJ HAJ H H 0 18.473 54.674 35.069 +B69 HAT HAT H H 0 20.899 53.842 37.491 +B69 HATA HATA H H 0 20.703 54.031 35.948 +B69 HAR HAR H H 0 20.035 51.949 35.613 +B69 HARA HARA H H 0 19.445 51.796 37.063 +B69 HAU HAU H H 0 21.178 50.356 36.967 +B69 HAUA HAUA H H 0 21.645 51.518 37.909 +B69 HAZ HAZ H H 0 22.743 52.288 35.662 loop_ _chem_comp_tree.comp_id @@ -207,9 +207,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B69 OAC KOAC SING n 2.710 0.04 2.710 0.04 -B69 OAD KOAD SING n 2.710 0.04 2.710 0.04 -B69 OAE KOAE SING n 2.710 0.04 2.710 0.04 +B69 OAC KOAC SINGLE n 2.69 0.2 2.69 0.2 +B69 OAD KOAD SINGLE n 2.69 0.2 2.69 0.2 +B69 OAE KOAE SINGLE n 2.69 0.2 2.69 0.2 B69 CAA CAP SINGLE n 1.513 0.0200 1.513 0.0200 B69 CAP CAQ SINGLE n 1.510 0.0200 1.510 0.0200 B69 CAQ CAS SINGLE n 1.527 0.0100 1.527 0.0100 @@ -470,7 +470,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B69 acedrg 300 "dictionary generator" -B69 acedrg_database 12 "data source" -B69 rdkit 2019.09.1 "Chemoinformatics tool" -B69 servalcat 0.4.88 'optimization tool' +B69 acedrg 311 'dictionary generator' +B69 'acedrg_database' 12 'data source' +B69 rdkit 2019.09.1 'Chemoinformatics tool' +B69 servalcat 0.4.93 'optimization tool' +B69 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B6F.cif b/b/B6F.cif new file mode 100644 index 0000000000..210b73fa0c --- /dev/null +++ b/b/B6F.cif @@ -0,0 +1,637 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +B6F B6F . NON-POLYMER 79 41 . + +data_comp_B6F +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +B6F FE FE FE FE 10.00 -14.034 -4.889 20.182 +B6F C1 C1 C CH2 0 -7.054 1.778 21.712 +B6F N1 N1 N NH1 0 -12.299 -2.112 14.420 +B6F S1 S1 S S2 0 -11.454 1.048 15.140 +B6F C2 C2 C CH1 0 -11.134 0.254 16.747 +B6F N2 N2 N NH1 0 -12.930 -1.551 16.426 +B6F C3 C3 C CR5 0 -13.352 -2.063 15.255 +B6F N3 N3 N NH1 0 -9.081 0.289 25.180 +B6F O3 O3 O O 0 -14.507 -2.430 14.994 +B6F C4 C4 C CH1 0 -11.515 -1.243 16.450 +B6F C5 C5 C CH1 0 -11.086 -1.571 14.994 +B6F C6 C6 C CH2 0 -10.620 -0.290 14.302 +B6F C7 C7 C CH2 0 -11.811 1.025 17.899 +B6F C8 C8 C CH2 0 -11.041 1.168 19.221 +B6F C9 C9 C CH2 0 -11.382 2.403 20.091 +B6F C10 C10 C CH2 0 -10.265 3.418 20.334 +B6F C11 C11 C C 0 -9.256 2.962 21.365 +B6F O11 O11 O O 0 -9.435 3.208 22.567 +B6F C12 C12 C CH2 0 -7.199 0.296 22.065 +B6F C13 C13 C CH2 0 -6.049 -0.346 22.844 +B6F C14 C14 C CH2 0 -5.879 -0.012 24.330 +B6F C15 C15 C CH2 0 -6.850 -0.713 25.299 +B6F C16 C16 C C 0 -7.915 0.214 25.846 +B6F O16 O16 O O 0 -7.702 0.871 26.876 +B6F C17 C17 C CH2 0 -10.199 1.196 25.438 +B6F C18 C18 C CH2 0 -11.583 0.625 25.078 +B6F C19 C19 C CH2 0 -11.901 0.473 23.588 +B6F C20 C20 C CH2 0 -11.666 -0.898 22.944 +B6F C21 C21 C CH2 0 -12.887 -1.764 22.579 +B6F C22 C22 C C 0 -13.011 -2.054 21.099 +B6F O22 O22 O O 0 -13.397 -1.154 20.370 +B6F C23 C23 C CR5 -1 -12.696 -3.386 20.509 +B6F C24 C24 C CR5 -1 -12.775 -3.680 19.133 +B6F C25 C25 C CR5 -1 -12.418 -5.025 18.948 +B6F C26 C26 C CR5 -1 -12.113 -5.570 20.206 +B6F C27 C27 C CR5 -1 -12.282 -4.562 21.168 +B6F C28 C28 C CR15 -1 -15.930 -4.559 19.512 +B6F C29 C29 C CR5 -1 -15.845 -4.273 20.886 +B6F C30 C30 C CR5 -1 -15.439 -5.444 21.549 +B6F C31 C31 C CR5 -1 -15.274 -6.454 20.585 +B6F N31 N31 N NH1 0 -8.178 2.283 20.930 +B6F C32 C32 C CR5 -1 -15.577 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C8 H13 108.661 1.50 +B6F C9 C8 H14 108.661 1.50 +B6F H13 C8 H14 107.572 1.94 +B6F C8 C9 C10 113.986 3.00 +B6F C8 C9 H15 108.606 1.80 +B6F C8 C9 H16 108.606 1.80 +B6F C10 C9 H15 108.843 1.50 +B6F C10 C9 H16 108.843 1.50 +B6F H15 C9 H16 107.566 1.82 +B6F C9 C10 C11 112.779 1.69 +B6F C9 C10 H17 108.951 1.50 +B6F C9 C10 H18 108.951 1.50 +B6F C11 C10 H17 108.933 1.50 +B6F C11 C10 H18 108.933 1.50 +B6F H17 C10 H18 107.827 1.56 +B6F C10 C11 O11 121.605 1.50 +B6F C10 C11 N31 116.724 2.00 +B6F O11 C11 N31 121.672 1.50 +B6F C1 C12 C13 113.186 3.00 +B6F C1 C12 H19 108.991 1.50 +B6F C1 C12 H20 108.991 1.50 +B6F C13 C12 H19 108.993 1.92 +B6F C13 C12 H20 108.993 1.92 +B6F H19 C12 H20 107.958 2.23 +B6F C12 C13 C14 113.864 3.00 +B6F C12 C13 H21 108.819 1.50 +B6F C12 C13 H22 108.819 1.50 +B6F C14 C13 H21 108.648 1.50 +B6F C14 C13 H22 108.648 1.50 +B6F H21 C13 H22 107.566 1.82 +B6F C13 C14 C15 113.359 1.65 +B6F C13 C14 H23 108.648 1.50 +B6F C13 C14 H24 108.648 1.50 +B6F C15 C14 H23 108.843 1.50 +B6F C15 C14 H24 108.843 1.50 +B6F H23 C14 H24 107.566 1.82 +B6F C14 C15 C16 112.779 1.69 +B6F C14 C15 H25 108.951 1.50 +B6F C14 C15 H26 108.951 1.50 +B6F C16 C15 H25 108.933 1.50 +B6F C16 C15 H26 108.933 1.50 +B6F H25 C15 H26 107.827 1.56 +B6F N3 C16 C15 116.724 2.00 +B6F N3 C16 O16 121.672 1.50 +B6F C15 C16 O16 121.605 1.50 +B6F N3 C17 C18 112.594 1.78 +B6F N3 C17 H27 108.989 1.50 +B6F N3 C17 H28 108.989 1.50 +B6F C18 C17 H27 109.172 2.35 +B6F C18 C17 H28 109.172 2.35 +B6F H27 C17 H28 107.932 1.94 +B6F C17 C18 C19 113.186 3.00 +B6F C17 C18 H29 108.991 1.50 +B6F C17 C18 H30 108.991 1.50 +B6F C19 C18 H29 108.993 1.92 +B6F C19 C18 H30 108.993 1.92 +B6F H29 C18 H30 107.958 2.23 +B6F C18 C19 C20 113.864 3.00 +B6F C18 C19 H31 108.819 1.50 +B6F C18 C19 H32 108.819 1.50 +B6F C20 C19 H31 108.648 1.50 +B6F C20 C19 H32 108.648 1.50 +B6F H31 C19 H32 107.566 1.82 +B6F C19 C20 C21 113.697 3.00 +B6F C19 C20 H33 108.648 1.50 +B6F C19 C20 H34 108.648 1.50 +B6F C21 C20 H33 108.490 1.50 +B6F C21 C20 H34 108.490 1.50 +B6F H33 C20 H34 107.566 1.82 +B6F C20 C21 C22 113.411 1.50 +B6F C20 C21 H35 108.724 1.50 +B6F C20 C21 H36 108.724 1.50 +B6F C22 C21 H35 108.902 1.50 +B6F C22 C21 H36 108.902 1.50 +B6F H35 C21 H36 107.610 1.50 +B6F C21 C22 O22 121.233 3.00 +B6F C21 C22 C23 119.014 3.00 +B6F O22 C22 C23 119.753 1.50 +B6F C22 C23 C24 126.000 3.00 +B6F C22 C23 C27 126.000 3.00 +B6F C24 C23 C27 108.000 3.00 +B6F C23 C24 C25 108.000 3.00 +B6F C24 C25 C26 108.000 3.00 +B6F C25 C26 C27 108.000 3.00 +B6F C23 C27 C26 108.000 3.00 +B6F C29 C28 C32 108.000 3.00 +B6F C29 C28 H37 126.000 3.00 +B6F C32 C28 H37 126.000 3.00 +B6F C28 C29 C30 108.000 3.00 +B6F C29 C30 C31 108.000 3.00 +B6F C30 C31 C32 108.000 3.00 +B6F C1 N31 C11 124.354 3.00 +B6F C1 N31 H38 118.140 3.00 +B6F C11 N31 H38 117.506 3.00 +B6F C28 C32 C31 108.000 3.00 +B6F C26 FE C31 108.25 2.61 +B6F C26 FE C32 123.31 5.73 +B6F C26 FE C23 68.27 0.92 +B6F C26 FE C24 68.27 0.92 +B6F C26 FE C25 40.59 0.89 +B6F C26 FE C27 40.59 0.89 +B6F C26 FE C28 158.84 7.56 +B6F C26 FE C29 158.84 7.56 +B6F C26 FE C30 123.31 5.73 +B6F C31 FE C32 40.59 0.89 +B6F C31 FE C23 158.84 7.56 +B6F C31 FE C24 158.84 7.56 +B6F C31 FE C25 123.31 5.73 +B6F C31 FE C27 123.31 5.73 +B6F C31 FE C28 68.27 0.92 +B6F C31 FE C29 68.27 0.92 +B6F C31 FE C30 40.59 0.89 +B6F C32 FE C23 158.84 7.56 +B6F C32 FE C24 123.31 5.73 +B6F C32 FE C25 108.25 2.61 +B6F C32 FE C27 158.84 7.56 +B6F C32 FE C28 40.59 0.89 +B6F C32 FE C29 68.27 0.92 +B6F C32 FE C30 68.27 0.92 +B6F C23 FE C24 40.59 0.89 +B6F C23 FE C25 68.27 0.92 +B6F C23 FE C27 40.59 0.89 +B6F C23 FE C28 123.31 5.73 +B6F C23 FE C29 108.25 2.61 +B6F C23 FE C30 123.31 5.73 +B6F C24 FE C25 40.59 0.89 +B6F C24 FE C27 68.27 0.92 +B6F C24 FE C28 108.25 2.61 +B6F C24 FE C29 123.31 5.73 +B6F C24 FE C30 158.84 7.56 +B6F C25 FE C27 68.27 0.92 +B6F C25 FE C28 123.31 5.73 +B6F C25 FE C29 158.84 7.56 +B6F C25 FE C30 158.84 7.56 +B6F C27 FE C28 158.84 7.56 +B6F C27 FE C29 123.31 5.73 +B6F C27 FE C30 108.25 2.61 +B6F C28 FE C29 40.59 0.89 +B6F C28 FE C30 68.27 0.92 +B6F C29 FE C30 40.59 0.89 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +B6F sp3_sp3_1 N31 C1 C12 C13 180.000 10.0 3 +B6F sp2_sp3_1 C11 N31 C1 C12 120.000 20.0 6 +B6F sp3_sp3_2 C2 C7 C8 C9 180.000 10.0 3 +B6F sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +B6F sp3_sp3_4 C11 C10 C9 C8 180.000 10.0 3 +B6F sp2_sp3_2 O11 C11 C10 C9 120.000 20.0 6 +B6F sp2_sp2_1 C10 C11 N31 C1 180.000 5.0 2 +B6F sp3_sp3_5 C1 C12 C13 C14 180.000 10.0 3 +B6F sp3_sp3_6 C12 C13 C14 C15 180.000 10.0 3 +B6F sp3_sp3_7 C13 C14 C15 C16 180.000 10.0 3 +B6F sp2_sp2_2 O3 C3 N1 C5 180.000 5.0 1 +B6F sp2_sp3_3 C3 N1 C5 C4 0.000 20.0 6 +B6F sp2_sp3_4 N3 C16 C15 C14 120.000 20.0 6 +B6F sp3_sp3_8 N3 C17 C18 C19 180.000 10.0 3 +B6F sp3_sp3_9 C17 C18 C19 C20 180.000 10.0 3 +B6F sp3_sp3_10 C18 C19 C20 C21 180.000 10.0 3 +B6F sp3_sp3_11 C19 C20 C21 C22 180.000 10.0 3 +B6F sp2_sp3_5 O22 C22 C21 C20 120.000 20.0 6 +B6F sp2_sp2_3 C21 C22 C23 C24 180.000 5.0 2 +B6F sp3_sp3_12 C5 C6 S1 C2 180.000 10.0 3 +B6F sp3_sp3_13 C7 C2 S1 C6 -60.000 10.0 3 +B6F const_0 C22 C23 C24 C25 180.000 0.0 1 +B6F const_1 C22 C23 C27 C26 180.000 0.0 1 +B6F const_2 C23 C24 C25 C26 0.000 0.0 1 +B6F const_3 C24 C25 C26 C27 0.000 0.0 1 +B6F const_4 C25 C26 C27 C23 0.000 0.0 1 +B6F const_5 C32 C28 C29 C30 0.000 0.0 1 +B6F const_6 C29 C28 C32 C31 0.000 0.0 1 +B6F const_7 C28 C29 C30 C31 0.000 0.0 1 +B6F const_8 C29 C30 C31 C32 0.000 0.0 1 +B6F const_9 C30 C31 C32 C28 0.000 0.0 1 +B6F sp3_sp3_14 S1 C2 C7 C8 180.000 10.0 3 +B6F sp3_sp3_15 C7 C2 C4 N2 -60.000 10.0 3 +B6F sp2_sp2_4 O3 C3 N2 C4 180.000 5.0 1 +B6F sp2_sp3_6 C3 N2 C4 C2 120.000 20.0 6 +B6F sp2_sp2_5 C15 C16 N3 C17 180.000 5.0 2 +B6F sp2_sp3_7 C16 N3 C17 C18 120.000 20.0 6 +B6F sp3_sp3_16 C2 C4 C5 N1 180.000 10.0 3 +B6F sp3_sp3_17 N1 C5 C6 S1 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +B6F chir_1 C2 S1 C4 C7 positive +B6F chir_2 C4 N2 C2 C5 positive +B6F chir_3 C5 N1 C6 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +B6F plan-1 C22 0.020 +B6F plan-1 C23 0.020 +B6F plan-1 C24 0.020 +B6F plan-1 C25 0.020 +B6F plan-1 C26 0.020 +B6F plan-1 C27 0.020 +B6F plan-2 C28 0.020 +B6F plan-2 C29 0.020 +B6F plan-2 C30 0.020 +B6F plan-2 C31 0.020 +B6F plan-2 C32 0.020 +B6F plan-2 H37 0.020 +B6F plan-3 C3 0.020 +B6F plan-3 C5 0.020 +B6F plan-3 H3 0.020 +B6F plan-3 N1 0.020 +B6F plan-4 C3 0.020 +B6F plan-4 C4 0.020 +B6F plan-4 H5 0.020 +B6F plan-4 N2 0.020 +B6F plan-5 C3 0.020 +B6F plan-5 N1 0.020 +B6F plan-5 N2 0.020 +B6F plan-5 O3 0.020 +B6F plan-6 C16 0.020 +B6F plan-6 C17 0.020 +B6F plan-6 H6 0.020 +B6F plan-6 N3 0.020 +B6F plan-7 C10 0.020 +B6F plan-7 C11 0.020 +B6F plan-7 N31 0.020 +B6F plan-7 O11 0.020 +B6F plan-8 C15 0.020 +B6F plan-8 C16 0.020 +B6F plan-8 N3 0.020 +B6F plan-8 O16 0.020 +B6F plan-9 C21 0.020 +B6F plan-9 C22 0.020 +B6F plan-9 C23 0.020 +B6F plan-9 O22 0.020 +B6F plan-10 C1 0.020 +B6F plan-10 C11 0.020 +B6F plan-10 H38 0.020 +B6F plan-10 N31 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +B6F ring-1 S1 NO +B6F ring-1 C2 NO +B6F ring-1 C4 NO +B6F ring-1 C5 NO +B6F ring-1 C6 NO +B6F ring-2 N1 NO +B6F ring-2 N2 NO +B6F ring-2 C3 NO +B6F ring-2 C4 NO +B6F ring-2 C5 NO +B6F ring-3 C23 YES +B6F ring-3 C24 YES +B6F ring-3 C25 YES +B6F ring-3 C26 YES +B6F ring-3 C27 YES +B6F ring-4 C28 YES +B6F ring-4 C29 YES +B6F ring-4 C30 YES +B6F ring-4 C31 YES +B6F ring-4 C32 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +B6F acedrg 311 'dictionary generator' +B6F 'acedrg_database' 12 'data source' +B6F rdkit 2019.09.1 'Chemoinformatics tool' +B6F servalcat 0.4.93 'optimization tool' +B6F metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B70.cif b/b/B70.cif index 38047a81c9..ef3991bce7 100644 --- a/b/B70.cif +++ b/b/B70.cif @@ -20,49 +20,49 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B70 KOAB KOAB K K 1.00 58.538 6.196 52.963 -B70 KOAC KOAC K K 1.00 60.716 11.554 52.671 -B70 KOAE KOAE K K 1.00 53.607 5.698 52.903 -B70 CAJ CAJ C CR16 0 57.796 19.418 54.469 -B70 CAH CAH C CR16 0 58.146 20.739 54.699 -B70 CAG CAG C CR16 0 58.055 21.666 53.697 -B70 CAI CAI C CR16 0 57.617 21.278 52.461 -B70 CAK CAK C CR16 0 57.265 19.959 52.221 -B70 CAT CAT C CR6 0 57.350 18.975 53.216 -B70 CAU CAU C CR6 0 56.963 17.535 52.960 -B70 CAO CAO C CR16 0 56.645 17.059 51.675 -B70 CAM CAM C CR16 0 56.287 15.742 51.444 -B70 CAN CAN C CR16 0 56.874 16.583 53.991 -B70 CAL CAL C CR16 0 56.514 15.267 53.752 -B70 CAS CAS C CR6 0 56.212 14.817 52.475 -B70 CAQ CAQ C CH2 0 55.819 13.379 52.218 -B70 CAP CAP C CH2 0 56.988 12.456 51.868 -B70 CAR CAR C CH2 0 56.652 11.003 51.545 -B70 CAV CAV C CH1 0 56.396 10.014 52.711 -B70 PAW PAW P P 0 57.918 9.600 53.624 -B70 OAB OAB O OP -1 57.658 8.319 54.400 -B70 OAC OAC O OP -1 59.055 9.412 52.629 -B70 OAA OAA O O 0 58.186 10.763 54.567 -B70 SAX SAX S S3 0 55.417 8.563 52.199 -B70 OAF OAF O O 0 54.316 9.026 51.404 -B70 OAE OAE O OS -1 54.966 7.984 53.428 -B70 OAD OAD O O 0 56.364 7.764 51.483 -B70 HAJ HAJ H H 0 57.877 18.808 55.180 -B70 HAH HAH H H 0 58.448 21.000 55.553 -B70 HAG HAG H H 0 58.293 22.565 53.858 -B70 HAI HAI H H 0 57.551 21.912 51.766 -B70 HAK HAK H H 0 56.968 19.730 51.359 -B70 HAO HAO H H 0 56.684 17.641 50.937 -B70 HAM HAM H H 0 56.088 15.465 50.563 -B70 HAN HAN H H 0 57.067 16.833 54.877 -B70 HAL HAL H H 0 56.472 14.661 54.475 -B70 HAQ HAQ H H 0 55.170 13.353 51.484 -B70 HAQA HAQA H H 0 55.369 13.024 53.012 -B70 HAP HAP H H 0 57.627 12.477 52.613 -B70 HAPA HAPA H H 0 57.452 12.844 51.094 -B70 HAR HAR H H 0 57.384 10.638 51.002 -B70 HARA HARA H H 0 55.860 10.997 50.965 -B70 HAV HAV H H 0 55.858 10.495 53.392 +B70 KOAB KOAB K K 1.00 59.458 7.522 55.506 +B70 KOAC KOAC K K 1.00 59.513 7.514 52.488 +B70 KOAE KOAE K K 1.00 53.712 5.570 52.286 +B70 CAJ CAJ C CR16 0 58.102 19.286 54.377 +B70 CAH CAH C CR16 0 58.456 20.599 54.644 +B70 CAG CAG C CR16 0 58.167 21.592 53.749 +B70 CAI CAI C CR16 0 57.523 21.279 52.584 +B70 CAK CAK C CR16 0 57.164 19.969 52.308 +B70 CAT CAT C CR6 0 57.444 18.919 53.194 +B70 CAU CAU C CR6 0 57.052 17.488 52.898 +B70 CAO CAO C CR16 0 56.443 17.109 51.688 +B70 CAM CAM C CR16 0 56.084 15.798 51.421 +B70 CAN CAN C CR16 0 57.260 16.444 53.817 +B70 CAL CAL C CR16 0 56.895 15.136 53.544 +B70 CAS CAS C CR6 0 56.304 14.782 52.340 +B70 CAQ CAQ C CH2 0 55.904 13.352 52.049 +B70 CAP CAP C CH2 0 57.057 12.402 51.718 +B70 CAR CAR C CH2 0 56.715 10.943 51.425 +B70 CAV CAV C CH1 0 56.218 10.022 52.569 +B70 PAW PAW P P 0 57.382 9.893 53.965 +B70 OAB OAB O OP -1 57.121 8.582 54.689 +B70 OAC OAC O OP -1 58.799 9.944 53.413 +B70 OAA OAA O O 0 57.090 11.086 54.862 +B70 SAX SAX S S3 0 55.626 8.412 51.952 +B70 OAF OAF O O 0 54.856 8.640 50.763 +B70 OAE OAE O OS -1 54.818 7.909 53.022 +B70 OAD OAD O O 0 56.836 7.679 51.735 +B70 HAJ HAJ H H 0 58.319 18.630 55.014 +B70 HAH HAH H H 0 58.901 20.808 55.449 +B70 HAG HAG H H 0 58.409 22.485 53.935 +B70 HAI HAI H H 0 57.320 21.960 51.963 +B70 HAK HAK H H 0 56.723 19.793 51.497 +B70 HAO HAO H H 0 56.274 17.754 51.026 +B70 HAM HAM H H 0 55.680 15.590 50.594 +B70 HAN HAN H H 0 57.660 16.624 54.649 +B70 HAL HAL H H 0 57.057 14.468 54.190 +B70 HAQ HAQ H H 0 55.271 13.343 51.302 +B70 HAQA HAQA H H 0 55.425 13.000 52.828 +B70 HAP HAP H H 0 57.697 12.433 52.461 +B70 HAPA HAPA H H 0 57.525 12.769 50.936 +B70 HAR HAR H H 0 57.513 10.522 51.037 +B70 HARA HARA H H 0 56.034 10.934 50.718 +B70 HAV HAV H H 0 55.437 10.474 52.982 loop_ _chem_comp_tree.comp_id @@ -171,9 +171,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B70 OAB KOAB SING n 2.710 0.04 2.710 0.04 -B70 OAC KOAC SING n 2.710 0.04 2.710 0.04 -B70 OAE KOAE SING n 2.710 0.04 2.710 0.04 +B70 OAB KOAB SINGLE n 2.69 0.2 2.69 0.2 +B70 OAC KOAC SINGLE n 2.69 0.2 2.69 0.2 +B70 OAE KOAE SINGLE n 2.69 0.2 2.69 0.2 B70 CAJ CAH DOUBLE y 1.386 0.0100 1.386 0.0100 B70 CAJ CAT SINGLE y 1.392 0.0101 1.392 0.0101 B70 CAH CAG SINGLE y 1.376 0.0151 1.376 0.0151 @@ -394,7 +394,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B70 acedrg 300 "dictionary generator" -B70 acedrg_database 12 "data source" -B70 rdkit 2019.09.1 "Chemoinformatics tool" -B70 servalcat 0.4.88 'optimization tool' +B70 acedrg 311 'dictionary generator' +B70 'acedrg_database' 12 'data source' +B70 rdkit 2019.09.1 'Chemoinformatics tool' +B70 servalcat 0.4.93 'optimization tool' +B70 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/B9F.cif b/b/B9F.cif index 30def0590f..3d9fac9beb 100644 --- a/b/B9F.cif +++ b/b/B9F.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level B9F B9F . NON-POLYMER 51 25 . data_comp_B9F - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -B9F FE1 FE1 FE FE 2.00 -16.218 43.081 15.530 -B9F O12 O12 O OH1 0 -13.410 44.789 16.621 -B9F C11 C11 C CH1 0 -14.647 45.260 17.191 -B9F C17 C17 C CR5 -1 -15.761 44.930 16.232 -B9F C16 C16 C CR15 0 -17.046 44.574 16.629 -B9F C15 C15 C CR15 0 -17.823 44.336 15.467 -B9F C14 C14 C CR15 0 -16.990 44.554 14.350 -B9F C18 C18 C CR15 0 -15.710 44.923 14.840 -B9F C10 C10 C CH2 0 -14.657 46.746 17.570 -B9F C9 C9 C CH2 0 -13.838 47.745 16.720 -B9F C8 C8 C CH2 0 -12.599 48.366 17.373 -B9F C7 C7 C CH2 0 -11.504 48.878 16.425 -B9F C2 C2 C CH1 0 -10.218 48.045 16.328 -B9F C4 C4 C CH1 0 -9.285 48.212 15.078 -B9F N2 N2 N NH1 0 -9.033 49.570 14.642 -B9F C3 C3 C CR5 0 -7.729 49.904 14.643 -B9F O3 O3 O O 0 -7.255 50.993 14.286 -B9F S1 S1 S S2 0 -9.107 48.394 17.725 -B9F C6 C6 C CH2 0 -7.817 47.419 16.965 -B9F C5 C5 C CH1 0 -7.863 47.725 15.467 -B9F N1 N1 N NH1 0 -7.030 48.846 15.091 -B9F C19 C19 C CR15 0 -16.138 41.413 16.700 -B9F C20 C20 C CR15 0 -14.841 41.774 16.272 -B9F C21 C21 C CR15 -1 -14.825 41.753 14.859 -B9F C22 C22 C CR15 0 -16.113 41.379 14.414 -B9F C23 C23 C CR15 0 -16.924 41.169 15.551 -B9F H1 H1 H H 0 -12.790 44.811 17.208 -B9F H2 H2 H H 0 -14.801 44.752 18.032 -B9F H3 H3 H H 0 -17.339 44.505 17.522 -B9F H4 H4 H H 0 -18.728 44.080 15.445 -B9F H5 H5 H H 0 -17.237 44.470 13.446 -B9F H6 H6 H H 0 -14.950 45.130 14.321 -B9F H7 H7 H H 0 -14.359 46.817 18.503 -B9F H8 H8 H H 0 -15.590 47.053 17.571 -B9F H9 H9 H H 0 -14.434 48.482 16.462 -B9F H10 H10 H H 0 -13.563 47.304 15.885 -B9F H11 H11 H H 0 -12.207 47.705 17.987 -B9F H12 H12 H H 0 -12.898 49.117 17.931 -B9F H13 H13 H H 0 -11.256 49.782 16.713 -B9F H14 H14 H H 0 -11.884 48.962 15.524 -B9F H15 H15 H H 0 -10.477 47.080 16.380 -B9F H16 H16 H H 0 -9.632 47.681 14.322 -B9F H17 H17 H H 0 -9.641 50.126 14.386 -B9F H18 H18 H H 0 -7.973 46.454 17.125 -B9F H19 H19 H H 0 -6.934 47.661 17.340 -B9F H20 H20 H H 0 -7.614 46.926 14.944 -B9F H21 H21 H H 0 -6.169 48.855 15.150 -B9F H22 H22 H H 0 -16.427 41.347 17.593 -B9F H23 H23 H H 0 -14.114 41.990 16.830 -B9F H24 H24 H H 0 -14.087 41.952 14.311 -B9F H25 H25 H H 0 -16.383 41.286 13.518 -B9F H26 H26 H H 0 -17.829 40.912 15.545 +B9F FE1 FE1 FE FE 2.00 -16.118 43.201 15.526 +B9F O12 O12 O OH1 0 -13.904 44.778 17.471 +B9F C11 C11 C CH1 0 -15.138 45.517 17.488 +B9F C17 C17 C CR5 -1 -15.986 45.075 16.321 +B9F C16 C16 C CR15 0 -17.290 44.602 16.424 +B9F C15 C15 C CR15 0 -17.768 44.319 15.116 +B9F C14 C14 C CR15 0 -16.733 44.628 14.213 +B9F C18 C18 C CR15 0 -15.630 45.097 14.976 +B9F C10 C10 C CH2 0 -14.924 47.035 17.502 +B9F C9 C9 C CH2 0 -13.738 47.617 16.700 +B9F C8 C8 C CH2 0 -12.460 47.929 17.481 +B9F C7 C7 C CH2 0 -11.340 48.614 16.682 +B9F C2 C2 C CH1 0 -10.059 47.814 16.373 +B9F C4 C4 C CH1 0 -9.304 48.082 15.017 +B9F N2 N2 N NH1 0 -9.247 49.462 14.580 +B9F C3 C3 C CR5 0 -8.002 49.970 14.556 +B9F O3 O3 O O 0 -7.694 51.130 14.245 +B9F S1 S1 S S2 0 -8.789 48.091 17.647 +B9F C6 C6 C CH2 0 -7.570 47.259 16.644 +B9F C5 C5 C CH1 0 -7.802 47.739 15.212 +B9F N1 N1 N NH1 0 -7.148 48.995 14.917 +B9F C19 C19 C CR15 0 -16.206 41.483 16.621 +B9F C20 C20 C CR15 0 -14.874 41.945 16.546 +B9F C21 C21 C CR15 -1 -14.506 42.001 15.183 +B9F C22 C22 C CR15 0 -15.610 41.569 14.416 +B9F C23 C23 C CR15 0 -16.661 41.249 15.305 +B9F H1 H1 H H 0 -13.501 44.862 18.220 +B9F H2 H2 H H 0 -15.618 45.287 18.329 +B9F H3 H3 H H 0 -17.769 44.498 17.229 +B9F H4 H4 H H 0 -18.616 43.976 14.896 +B9F H5 H5 H H 0 -16.761 44.530 13.277 +B9F H6 H6 H H 0 -14.798 45.385 14.638 +B9F H7 H7 H H 0 -14.834 47.319 18.437 +B9F H8 H8 H H 0 -15.744 47.462 17.173 +B9F H9 H9 H H 0 -14.041 48.447 16.270 +B9F H10 H10 H H 0 -13.506 46.992 15.977 +B9F H11 H11 H H 0 -12.122 47.090 17.866 +B9F H12 H12 H H 0 -12.698 48.508 18.238 +B9F H13 H13 H H 0 -11.077 49.418 17.177 +B9F H14 H14 H H 0 -11.717 48.923 15.830 +B9F H15 H15 H H 0 -10.295 46.842 16.392 +B9F H16 H16 H H 0 -9.689 47.525 14.299 +B9F H17 H17 H H 0 -9.931 49.929 14.339 +B9F H18 H18 H H 0 -7.682 46.277 16.704 +B9F H19 H19 H H 0 -6.655 47.492 16.944 +B9F H20 H20 H H 0 -7.517 47.049 14.566 +B9F H21 H21 H H 0 -6.296 49.124 14.963 +B9F H22 H22 H H 0 -16.702 41.350 17.410 +B9F H23 H23 H H 0 -14.327 42.172 17.277 +B9F H24 H24 H H 0 -13.670 42.274 14.846 +B9F H25 H25 H H 0 -15.641 41.508 13.478 +B9F H26 H26 H H 0 -17.515 40.938 15.062 loop_ _chem_comp_acedrg.comp_id @@ -140,16 +139,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -B9F C17 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C16 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C15 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C14 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C18 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C19 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C20 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C21 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C22 FE1 SING n 2.04 0.02 2.04 0.02 -B9F C23 FE1 SING n 2.04 0.02 2.04 0.02 +B9F C17 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C16 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C15 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C14 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C18 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C19 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C20 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C21 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C22 FE1 SINGLE n 2.04 0.02 2.04 0.02 +B9F C23 FE1 SINGLE n 2.04 0.02 2.04 0.02 B9F O12 C11 SINGLE n 1.435 0.0123 1.435 0.0123 B9F C11 C17 SINGLE n 1.504 0.0100 1.504 0.0100 B9F C11 C10 SINGLE n 1.526 0.0100 1.526 0.0100 @@ -306,51 +305,51 @@ B9F C23 C22 H25 126.000 2.30 B9F C19 C23 C22 108.000 1.50 B9F C19 C23 H26 126.000 2.30 B9F C22 C23 H26 126.000 2.30 -B9F C16 FE1 C15 40.584 0.719 -B9F C16 FE1 C19 108.278 2.55 -B9F C16 FE1 C20 123.332 5.818 -B9F C16 FE1 C22 158.836 7.67 -B9F C16 FE1 C23 123.332 5.818 -B9F C16 FE1 C14 68.265 0.828 -B9F C16 FE1 C21 158.836 7.67 -B9F C16 FE1 C17 40.584 0.719 -B9F C16 FE1 C18 68.265 0.828 -B9F C15 FE1 C19 123.332 5.818 -B9F C15 FE1 C20 158.836 7.67 -B9F C15 FE1 C22 123.332 5.818 -B9F C15 FE1 C23 108.278 2.55 -B9F C15 FE1 C14 40.584 0.719 -B9F C15 FE1 C21 158.836 7.67 -B9F C15 FE1 C17 68.265 0.828 -B9F C15 FE1 C18 68.265 0.828 -B9F C19 FE1 C20 40.584 0.719 -B9F C19 FE1 C22 68.265 0.828 -B9F C19 FE1 C23 40.584 0.719 -B9F C19 FE1 C14 158.836 7.67 -B9F C19 FE1 C21 68.265 0.828 -B9F C19 FE1 C17 123.332 5.818 -B9F C19 FE1 C18 158.836 7.67 -B9F C20 FE1 C22 68.265 0.828 -B9F C20 FE1 C23 68.265 0.828 -B9F C20 FE1 C14 158.836 7.67 -B9F C20 FE1 C21 40.584 0.719 -B9F C20 FE1 C17 108.278 2.55 -B9F C20 FE1 C18 123.332 5.818 -B9F C22 FE1 C23 40.584 0.719 -B9F C22 FE1 C14 108.278 2.55 -B9F C22 FE1 C21 40.584 0.719 -B9F C22 FE1 C17 158.836 7.67 -B9F C22 FE1 C18 123.332 5.818 -B9F C23 FE1 C14 123.332 5.818 -B9F C23 FE1 C21 68.265 0.828 -B9F C23 FE1 C17 158.836 7.67 -B9F C23 FE1 C18 158.836 7.67 -B9F C14 FE1 C21 123.332 5.818 -B9F C14 FE1 C17 68.265 0.828 -B9F C14 FE1 C18 40.584 0.719 -B9F C21 FE1 C17 123.332 5.818 -B9F C21 FE1 C18 108.278 2.55 -B9F C17 FE1 C18 40.584 0.719 +B9F C16 FE1 C15 40.59 0.91 +B9F C16 FE1 C19 108.25 2.62 +B9F C16 FE1 C20 123.31 5.78 +B9F C16 FE1 C22 158.84 7.64 +B9F C16 FE1 C23 123.31 5.78 +B9F C16 FE1 C14 68.27 0.94 +B9F C16 FE1 C21 158.84 7.64 +B9F C16 FE1 C17 40.59 0.91 +B9F C16 FE1 C18 68.27 0.94 +B9F C15 FE1 C19 123.31 5.78 +B9F C15 FE1 C20 158.84 7.64 +B9F C15 FE1 C22 123.31 5.78 +B9F C15 FE1 C23 108.25 2.62 +B9F C15 FE1 C14 40.59 0.91 +B9F C15 FE1 C21 158.84 7.64 +B9F C15 FE1 C17 68.27 0.94 +B9F C15 FE1 C18 68.27 0.94 +B9F C19 FE1 C20 40.59 0.91 +B9F C19 FE1 C22 68.27 0.94 +B9F C19 FE1 C23 40.59 0.91 +B9F C19 FE1 C14 158.84 7.64 +B9F C19 FE1 C21 68.27 0.94 +B9F C19 FE1 C17 123.31 5.78 +B9F C19 FE1 C18 158.84 7.64 +B9F C20 FE1 C22 68.27 0.94 +B9F C20 FE1 C23 68.27 0.94 +B9F C20 FE1 C14 158.84 7.64 +B9F C20 FE1 C21 40.59 0.91 +B9F C20 FE1 C17 108.25 2.62 +B9F C20 FE1 C18 123.31 5.78 +B9F C22 FE1 C23 40.59 0.91 +B9F C22 FE1 C14 108.25 2.62 +B9F C22 FE1 C21 40.59 0.91 +B9F C22 FE1 C17 158.84 7.64 +B9F C22 FE1 C18 123.31 5.78 +B9F C23 FE1 C14 123.31 5.78 +B9F C23 FE1 C21 68.27 0.94 +B9F C23 FE1 C17 158.84 7.64 +B9F C23 FE1 C18 158.84 7.64 +B9F C14 FE1 C21 123.31 5.78 +B9F C14 FE1 C17 68.27 0.94 +B9F C14 FE1 C18 40.59 0.91 +B9F C21 FE1 C17 123.31 5.78 +B9F C21 FE1 C18 108.25 2.62 +B9F C17 FE1 C18 40.59 0.91 loop_ _chem_comp_tor.comp_id @@ -362,44 +361,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -B9F sp3_sp3_32 C10 C11 O12 H1 60.000 10.0 3 -B9F sp3_sp3_70 C4 C2 C7 C8 180.000 10.0 3 -B9F sp3_sp3_5 C7 C2 C4 N2 60.000 10.0 3 -B9F sp3_sp3_80 C7 C2 S1 C6 60.000 10.0 3 -B9F sp2_sp3_2 C3 N2 C4 C2 120.000 20.0 6 -B9F sp3_sp3_10 C2 C4 C5 C6 -60.000 10.0 3 -B9F sp2_sp2_33 N1 C3 N2 C4 0.000 5.0 1 -B9F sp2_sp2_36 O3 C3 N2 H17 0.000 5.0 1 -B9F sp2_sp2_37 N2 C3 N1 C5 0.000 5.0 1 -B9F sp2_sp2_40 O3 C3 N1 H21 0.000 5.0 1 -B9F sp3_sp3_28 C5 C6 S1 C2 -60.000 10.0 3 -B9F sp3_sp3_19 C4 C5 C6 S1 60.000 10.0 3 -B9F sp2_sp3_7 C3 N1 C5 C4 0.000 20.0 6 -B9F sp2_sp3_13 C16 C17 C11 O12 150.000 20.0 6 -B9F sp3_sp3_34 C9 C10 C11 O12 180.000 10.0 3 -B9F const_17 C23 C19 C20 C21 0.000 0.0 1 -B9F const_20 H22 C19 C20 H23 0.000 0.0 1 -B9F const_45 C20 C19 C23 C22 0.000 0.0 1 -B9F const_48 H22 C19 C23 H26 0.000 0.0 1 -B9F const_21 C19 C20 C21 C22 0.000 0.0 1 -B9F const_24 H23 C20 C21 H24 0.000 0.0 1 -B9F const_25 C20 C21 C22 C23 0.000 0.0 1 -B9F const_28 H24 C21 C22 H25 0.000 0.0 1 -B9F const_29 C21 C22 C23 C19 0.000 0.0 1 -B9F const_32 H25 C22 C23 H26 0.000 0.0 1 -B9F const_sp2_sp2_1 C15 C16 C17 C18 0.000 0.0 1 -B9F const_sp2_sp2_4 H3 C16 C17 C11 0.000 0.0 1 -B9F const_41 C16 C17 C18 C14 0.000 0.0 1 -B9F const_44 C11 C17 C18 H6 0.000 0.0 1 -B9F const_sp2_sp2_5 C14 C15 C16 C17 0.000 0.0 1 -B9F const_sp2_sp2_8 H4 C15 C16 H3 0.000 0.0 1 -B9F const_sp2_sp2_9 C18 C14 C15 C16 0.000 0.0 1 -B9F const_12 H5 C14 C15 H4 0.000 0.0 1 -B9F const_13 C15 C14 C18 C17 0.000 0.0 1 -B9F const_16 H5 C14 C18 H6 0.000 0.0 1 -B9F sp3_sp3_43 C11 C10 C9 C8 180.000 10.0 3 -B9F sp3_sp3_52 C7 C8 C9 C10 180.000 10.0 3 -B9F sp3_sp3_61 C2 C7 C8 C9 180.000 10.0 3 +B9F sp3_sp3_1 C10 C11 O12 H1 60.000 10.0 3 +B9F sp3_sp3_2 C4 C2 C7 C8 180.000 10.0 3 +B9F sp3_sp3_3 C7 C2 C4 N2 60.000 10.0 3 +B9F sp3_sp3_4 C7 C2 S1 C6 60.000 10.0 3 +B9F sp2_sp3_1 C3 N2 C4 C2 120.000 20.0 6 +B9F sp3_sp3_5 C2 C4 C5 C6 -60.000 10.0 3 +B9F sp2_sp2_1 O3 C3 N2 C4 180.000 5.0 1 +B9F sp2_sp2_2 O3 C3 N1 C5 180.000 5.0 1 +B9F sp3_sp3_6 C5 C6 S1 C2 -60.000 10.0 3 +B9F sp3_sp3_7 C4 C5 C6 S1 60.000 10.0 3 +B9F sp2_sp3_2 C3 N1 C5 C4 0.000 20.0 6 +B9F sp2_sp3_3 C16 C17 C11 O12 150.000 20.0 6 +B9F sp3_sp3_8 C9 C10 C11 O12 180.000 10.0 3 +B9F const_0 C23 C19 C20 C21 0.000 0.0 1 +B9F const_1 C20 C19 C23 C22 0.000 0.0 1 +B9F const_2 C19 C20 C21 C22 0.000 0.0 1 +B9F const_3 C20 C21 C22 C23 0.000 0.0 1 +B9F const_4 C21 C22 C23 C19 0.000 0.0 1 +B9F const_5 C15 C16 C17 C11 180.000 0.0 1 +B9F const_6 C11 C17 C18 C14 180.000 0.0 1 +B9F const_7 C14 C15 C16 C17 0.000 0.0 1 +B9F const_8 C18 C14 C15 C16 0.000 0.0 1 +B9F const_9 C15 C14 C18 C17 0.000 0.0 1 +B9F sp3_sp3_9 C11 C10 C9 C8 180.000 10.0 3 +B9F sp3_sp3_10 C7 C8 C9 C10 180.000 10.0 3 +B9F sp3_sp3_11 C2 C7 C8 C9 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -483,14 +470,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -B9F acedrg 290 "dictionary generator" -B9F acedrg_database 12 "data source" -B9F rdkit 2019.09.1 "Chemoinformatics tool" -B9F servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -B9F servalcat 0.4.62 'optimization tool' +B9F acedrg 311 'dictionary generator' +B9F 'acedrg_database' 12 'data source' +B9F rdkit 2019.09.1 'Chemoinformatics tool' +B9F servalcat 0.4.93 'optimization tool' +B9F metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BAZ.cif b/b/BAZ.cif index 79bd236116..692826b85e 100644 --- a/b/BAZ.cif +++ b/b/BAZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BAZ BAZ "BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC" NON-POLYMER 41 25 . data_comp_BAZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BAZ ZN ZN ZN ZN 0.00 27.571 13.340 22.230 -BAZ C1 C1 C CR6 0 29.121 14.820 16.985 -BAZ C2 C2 C CR16 0 28.471 15.690 17.880 -BAZ C3 C3 C CR16 0 27.817 15.222 18.999 -BAZ C4 C4 C CR56 0 27.813 13.848 19.229 -BAZ C5 C5 C CR56 0 28.457 12.980 18.343 -BAZ C6 C6 C CR16 0 29.115 13.452 17.217 -BAZ C7 C7 C C 0 29.815 15.370 15.789 -BAZ N1 N1 N NH1 0 31.111 15.473 15.807 -BAZ N2 N2 N NH2 0 29.066 15.738 14.739 -BAZ N3 N3 N NRD5 0 27.242 13.108 20.261 -BAZ N4 N4 N NR15 0 28.261 11.717 18.862 -BAZ C8 C8 C CR5 0 27.539 11.854 19.991 -BAZ "C1'" C1' C CR6 0 30.006 10.005 26.040 -BAZ "C2'" C2' C CR16 0 29.253 11.142 26.386 -BAZ "C3'" C3' C CR16 0 28.383 11.733 25.495 -BAZ "C4'" C4' C CR56 0 28.263 11.171 24.226 -BAZ "C5'" C5' C CR56 0 29.008 10.042 23.878 -BAZ "C6'" C6' C CR16 0 29.884 9.448 24.775 -BAZ "C7'" C7' C C 0 30.933 9.402 27.035 -BAZ "N1'" N1' N NH1 0 30.580 8.306 27.641 -BAZ "N2'" N2' N NH2 0 32.101 10.019 27.265 -BAZ "N3'" N3' N NRD5 0 27.474 11.551 23.142 -BAZ "N4'" N4' N NR15 0 28.653 9.757 22.577 -BAZ "C8'" C8' C CR5 0 27.747 10.679 22.195 -BAZ C9 C9 C CH2 0 27.128 10.691 20.835 -BAZ H2 H2 H H 0 28.480 16.617 17.715 -BAZ H3 H3 H H 0 27.382 15.818 19.597 -BAZ H6 H6 H H 0 29.543 12.865 16.630 -BAZ HN1 HN1 H H 0 31.497 15.807 15.073 -BAZ HN21 HN21 H H 0 29.445 16.070 14.008 -BAZ HN22 HN22 H H 0 28.183 15.652 14.764 -BAZ HN4 HN4 H H 0 28.548 10.960 18.527 -BAZ "H2'" H2' H H 0 29.342 11.514 27.247 -BAZ "H3'" H3' H H 0 27.879 12.501 25.738 -BAZ "H6'" H6' H H 0 30.379 8.693 24.535 -BAZ "H1'" H1' H H 0 31.159 7.970 28.232 -BAZ "H2'1" H2'1 H H 0 32.680 9.689 27.851 -BAZ "H2'2" H2'2 H H 0 32.308 10.766 26.832 -BAZ "HN4'" HN4' H H 0 28.955 9.101 22.080 -BAZ H91 H91 H H 0 27.372 9.867 20.373 -BAZ H92 H92 H H 0 26.157 10.703 20.934 +BAZ ZN ZN ZN ZN 0.00 27.329 13.105 22.091 +BAZ C1 C1 C CR6 0 28.973 14.942 16.830 +BAZ C2 C2 C CR16 0 28.419 15.636 17.930 +BAZ C3 C3 C CR16 0 28.056 15.002 19.099 +BAZ C4 C4 C CR56 0 28.245 13.627 19.187 +BAZ C5 C5 C CR56 0 28.790 12.925 18.113 +BAZ C6 C6 C CR16 0 29.156 13.564 16.938 +BAZ C7 C7 C C 0 29.377 15.616 15.546 +BAZ N1 N1 N NH1 0 29.887 14.933 14.558 +BAZ N2 N2 N NH2 0 29.217 16.959 15.383 +BAZ N3 N3 N NRD5 1 27.975 12.741 20.227 +BAZ N4 N4 N NR15 0 28.840 11.610 18.525 +BAZ C8 C8 C CR5 0 28.349 11.560 19.779 +BAZ "C1'" C1' C CR6 0 29.871 10.059 26.336 +BAZ "C2'" C2' C CR16 0 29.215 11.311 26.350 +BAZ "C3'" C3' C CR16 0 28.634 11.856 25.225 +BAZ "C4'" C4' C CR56 0 28.703 11.136 24.036 +BAZ "C5'" C5' C CR56 0 29.346 9.900 24.002 +BAZ "C6'" C6' C CR16 0 29.930 9.353 25.135 +BAZ "C7'" C7' C C 0 30.511 9.447 27.553 +BAZ "N1'" N1' N NH1 0 31.105 8.286 27.492 +BAZ "N2'" N2' N NH2 0 30.487 10.093 28.753 +BAZ "N3'" N3' N NRD5 1 28.215 11.436 22.767 +BAZ "N4'" N4' N NR15 0 29.235 9.467 22.698 +BAZ "C8'" C8' C CR5 0 28.560 10.412 22.014 +BAZ C9 C9 C CH2 0 28.242 10.287 20.557 +BAZ H2 H2 H H 0 28.289 16.565 17.877 +BAZ H3 H3 H H 0 27.685 15.490 19.825 +BAZ H6 H6 H H 0 29.518 13.073 16.232 +BAZ HN1 HN1 H H 0 30.114 15.367 13.811 +BAZ HN21 HN21 H H 0 29.459 17.348 14.622 +BAZ HN22 HN22 H H 0 28.879 17.488 16.001 +BAZ HN4 HN4 H H 0 29.136 10.926 18.065 +BAZ "H2'" H2' H H 0 29.165 11.801 27.150 +BAZ "H3'" H3' H H 0 28.198 12.699 25.258 +BAZ "H6'" H6' H H 0 30.355 8.523 25.088 +BAZ "H1'" H1' H H 0 31.473 7.955 28.236 +BAZ "H2'1" H2'1 H H 0 30.867 9.724 29.466 +BAZ "H2'2" H2'2 H H 0 30.108 10.879 28.876 +BAZ "HN4'" HN4' H H 0 29.543 8.717 22.364 +BAZ H91 H91 H H 0 28.849 9.631 20.163 +BAZ H92 H92 H H 0 27.333 9.943 20.467 loop_ _chem_comp_tree.comp_id @@ -174,8 +173,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BAZ "N3'" ZN SING n 2.01 0.02 2.01 0.02 -BAZ ZN N3 SING n 2.01 0.02 2.01 0.02 +BAZ "N3'" ZN SINGLE n 2.01 0.03 2.01 0.03 +BAZ ZN N3 SINGLE n 2.01 0.03 2.01 0.03 BAZ C1 C2 DOUBLE y 1.407 0.0100 1.407 0.0100 BAZ C1 C6 SINGLE y 1.388 0.0100 1.388 0.0100 BAZ C1 C7 SINGLE n 1.487 0.0115 1.487 0.0115 @@ -228,77 +227,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BAZ C2 C1 C6 120.208 1.50 -BAZ C2 C1 C7 119.785 2.99 -BAZ C6 C1 C7 120.007 2.39 -BAZ C1 C2 C3 121.725 1.50 -BAZ C1 C2 H2 119.519 1.50 -BAZ C3 C2 H2 118.756 1.50 -BAZ C2 C3 C4 117.928 1.50 -BAZ C2 C3 H3 121.134 1.50 -BAZ C4 C3 H3 120.938 1.50 -BAZ C3 C4 C5 120.344 1.50 -BAZ C3 C4 N3 130.326 1.50 -BAZ C5 C4 N3 109.330 1.50 -BAZ C4 C5 C6 121.440 1.50 -BAZ C4 C5 N4 105.452 1.50 -BAZ C6 C5 N4 133.108 1.50 -BAZ C1 C6 C5 118.356 1.50 -BAZ C1 C6 H6 120.749 1.50 -BAZ C5 C6 H6 120.895 1.50 -BAZ C1 C7 N1 120.713 3.00 -BAZ C1 C7 N2 118.135 1.50 -BAZ N1 C7 N2 121.152 3.00 -BAZ C7 N1 HN1 114.408 3.00 -BAZ C7 N2 HN21 120.133 3.00 -BAZ C7 N2 HN22 120.133 3.00 -BAZ HN21 N2 HN22 119.734 3.00 -BAZ C4 N3 C8 105.091 1.50 -BAZ C5 N4 C8 107.356 1.50 -BAZ C5 N4 HN4 126.950 3.00 -BAZ C8 N4 HN4 125.693 3.00 -BAZ N3 C8 N4 112.771 1.50 -BAZ N3 C8 C9 124.349 1.50 -BAZ N4 C8 C9 122.880 1.50 -BAZ "C2'" "C1'" "C6'" 120.208 1.50 -BAZ "C2'" "C1'" "C7'" 119.785 2.99 -BAZ "C6'" "C1'" "C7'" 120.007 2.39 -BAZ "C1'" "C2'" "C3'" 121.725 1.50 -BAZ "C1'" "C2'" "H2'" 119.519 1.50 -BAZ "C3'" "C2'" "H2'" 118.756 1.50 -BAZ "C2'" "C3'" "C4'" 117.928 1.50 -BAZ "C2'" "C3'" "H3'" 121.134 1.50 -BAZ "C4'" "C3'" "H3'" 120.938 1.50 -BAZ "C3'" "C4'" "C5'" 120.344 1.50 -BAZ "C3'" "C4'" "N3'" 130.326 1.50 -BAZ "C5'" "C4'" "N3'" 109.330 1.50 -BAZ "C4'" "C5'" "C6'" 121.440 1.50 -BAZ "C4'" "C5'" "N4'" 105.452 1.50 -BAZ "C6'" "C5'" "N4'" 133.108 1.50 -BAZ "C1'" "C6'" "C5'" 118.356 1.50 -BAZ "C1'" "C6'" "H6'" 120.749 1.50 -BAZ "C5'" "C6'" "H6'" 120.895 1.50 -BAZ "C1'" "C7'" "N1'" 120.713 3.00 -BAZ "C1'" "C7'" "N2'" 118.135 1.50 -BAZ "N1'" "C7'" "N2'" 121.152 3.00 -BAZ "C7'" "N1'" "H1'" 114.408 3.00 -BAZ "C7'" "N2'" "H2'1" 120.133 3.00 -BAZ "C7'" "N2'" "H2'2" 120.133 3.00 -BAZ "H2'1" "N2'" "H2'2" 119.734 3.00 -BAZ "C4'" "N3'" "C8'" 105.091 1.50 -BAZ "C5'" "N4'" "C8'" 107.356 1.50 -BAZ "C5'" "N4'" "HN4'" 126.950 3.00 -BAZ "C8'" "N4'" "HN4'" 125.693 3.00 -BAZ "N3'" "C8'" "N4'" 112.771 1.50 -BAZ "N3'" "C8'" C9 124.349 1.50 -BAZ "N4'" "C8'" C9 122.880 1.50 -BAZ C8 C9 "C8'" 114.051 1.50 -BAZ C8 C9 H91 108.742 1.50 -BAZ C8 C9 H92 108.742 1.50 -BAZ "C8'" C9 H91 108.742 1.50 -BAZ "C8'" C9 H92 108.742 1.50 -BAZ H91 C9 H92 107.912 1.50 -BAZ N3 ZN "N3'" 109.482 9.389 +BAZ ZN "N3'" "C4'" 127.4545 5.0 +BAZ ZN "N3'" "C8'" 127.4545 5.0 +BAZ ZN N3 C4 127.4545 5.0 +BAZ ZN N3 C8 127.4545 5.0 +BAZ C2 C1 C6 120.208 1.50 +BAZ C2 C1 C7 119.785 2.99 +BAZ C6 C1 C7 120.007 2.39 +BAZ C1 C2 C3 121.725 1.50 +BAZ C1 C2 H2 119.519 1.50 +BAZ C3 C2 H2 118.756 1.50 +BAZ C2 C3 C4 117.928 1.50 +BAZ C2 C3 H3 121.134 1.50 +BAZ C4 C3 H3 120.938 1.50 +BAZ C3 C4 C5 120.344 1.50 +BAZ C3 C4 N3 130.326 1.50 +BAZ C5 C4 N3 109.330 1.50 +BAZ C4 C5 C6 121.440 1.50 +BAZ C4 C5 N4 105.452 1.50 +BAZ C6 C5 N4 133.108 1.50 +BAZ C1 C6 C5 118.356 1.50 +BAZ C1 C6 H6 120.749 1.50 +BAZ C5 C6 H6 120.895 1.50 +BAZ C1 C7 N1 120.713 3.00 +BAZ C1 C7 N2 118.135 1.50 +BAZ N1 C7 N2 121.152 3.00 +BAZ C7 N1 HN1 114.408 3.00 +BAZ C7 N2 HN21 120.133 3.00 +BAZ C7 N2 HN22 120.133 3.00 +BAZ HN21 N2 HN22 119.734 3.00 +BAZ C4 N3 C8 105.091 1.50 +BAZ C5 N4 C8 107.356 1.50 +BAZ C5 N4 HN4 126.950 3.00 +BAZ C8 N4 HN4 125.693 3.00 +BAZ N3 C8 N4 112.771 1.50 +BAZ N3 C8 C9 124.349 1.50 +BAZ N4 C8 C9 122.880 1.50 +BAZ "C2'" "C1'" "C6'" 120.208 1.50 +BAZ "C2'" "C1'" "C7'" 119.785 2.99 +BAZ "C6'" "C1'" "C7'" 120.007 2.39 +BAZ "C1'" "C2'" "C3'" 121.725 1.50 +BAZ "C1'" "C2'" "H2'" 119.519 1.50 +BAZ "C3'" "C2'" "H2'" 118.756 1.50 +BAZ "C2'" "C3'" "C4'" 117.928 1.50 +BAZ "C2'" "C3'" "H3'" 121.134 1.50 +BAZ "C4'" "C3'" "H3'" 120.938 1.50 +BAZ "C3'" "C4'" "C5'" 120.344 1.50 +BAZ "C3'" "C4'" "N3'" 130.326 1.50 +BAZ "C5'" "C4'" "N3'" 109.330 1.50 +BAZ "C4'" "C5'" "C6'" 121.440 1.50 +BAZ "C4'" "C5'" "N4'" 105.452 1.50 +BAZ "C6'" "C5'" "N4'" 133.108 1.50 +BAZ "C1'" "C6'" "C5'" 118.356 1.50 +BAZ "C1'" "C6'" "H6'" 120.749 1.50 +BAZ "C5'" "C6'" "H6'" 120.895 1.50 +BAZ "C1'" "C7'" "N1'" 120.713 3.00 +BAZ "C1'" "C7'" "N2'" 118.135 1.50 +BAZ "N1'" "C7'" "N2'" 121.152 3.00 +BAZ "C7'" "N1'" "H1'" 114.408 3.00 +BAZ "C7'" "N2'" "H2'1" 120.133 3.00 +BAZ "C7'" "N2'" "H2'2" 120.133 3.00 +BAZ "H2'1" "N2'" "H2'2" 119.734 3.00 +BAZ "C4'" "N3'" "C8'" 105.091 1.50 +BAZ "C5'" "N4'" "C8'" 107.356 1.50 +BAZ "C5'" "N4'" "HN4'" 126.950 3.00 +BAZ "C8'" "N4'" "HN4'" 125.693 3.00 +BAZ "N3'" "C8'" "N4'" 112.771 1.50 +BAZ "N3'" "C8'" C9 124.349 1.50 +BAZ "N4'" "C8'" C9 122.880 1.50 +BAZ C8 C9 "C8'" 114.051 1.50 +BAZ C8 C9 H91 108.742 1.50 +BAZ C8 C9 H92 108.742 1.50 +BAZ "C8'" C9 H91 108.742 1.50 +BAZ "C8'" C9 H92 108.742 1.50 +BAZ H91 C9 H92 107.912 1.50 +BAZ N3 ZN "N3'" 108.24 6.8 loop_ _chem_comp_tor.comp_id @@ -310,118 +313,106 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BAZ const_21 C6 C1 C2 C3 0.000 0.0 1 -BAZ const_24 C7 C1 C2 H2 0.000 0.0 1 -BAZ const_61 C2 C1 C6 C5 0.000 0.0 1 -BAZ const_64 C7 C1 C6 H6 0.000 0.0 1 -BAZ sp2_sp2_65 C2 C1 C7 N2 180.000 5.0 2 -BAZ sp2_sp2_68 C6 C1 C7 N1 180.000 5.0 2 -BAZ const_55 N3 C8 N4 C5 0.000 0.0 1 -BAZ const_58 C9 C8 N4 HN4 0.000 0.0 1 -BAZ sp2_sp3_2 N3 C8 C9 "C8'" -90.000 20.0 6 -BAZ const_sp2_sp2_1 "C6'" "C1'" "C2'" "C3'" 0.000 0.0 1 -BAZ const_sp2_sp2_4 "C7'" "C1'" "C2'" "H2'" 0.000 0.0 1 -BAZ const_77 "C2'" "C1'" "C6'" "C5'" 0.000 0.0 1 -BAZ const_80 "C7'" "C1'" "C6'" "H6'" 0.000 0.0 1 -BAZ sp2_sp2_81 "C2'" "C1'" "C7'" "N2'" 180.000 5.0 2 -BAZ sp2_sp2_84 "C6'" "C1'" "C7'" "N1'" 180.000 5.0 2 -BAZ const_sp2_sp2_5 "C1'" "C2'" "C3'" "C4'" 0.000 0.0 1 -BAZ const_sp2_sp2_8 "H2'" "C2'" "C3'" "H3'" 0.000 0.0 1 -BAZ const_sp2_sp2_9 "C2'" "C3'" "C4'" "C5'" 0.000 0.0 1 -BAZ const_12 "H3'" "C3'" "C4'" "N3'" 0.000 0.0 1 -BAZ const_13 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 -BAZ const_16 "N3'" "C4'" "C5'" "N4'" 0.000 0.0 1 -BAZ const_85 "C5'" "C4'" "N3'" "C8'" 0.000 0.0 1 -BAZ const_17 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 -BAZ const_20 "N4'" "C5'" "C6'" "H6'" 0.000 0.0 1 -BAZ const_41 "C4'" "C5'" "N4'" "C8'" 0.000 0.0 1 -BAZ const_44 "C6'" "C5'" "N4'" "HN4'" 0.000 0.0 1 -BAZ sp2_sp2_87 "C1'" "C7'" "N1'" "H1'" 180.000 5.0 2 -BAZ sp2_sp2_89 "C1'" "C7'" "N2'" "H2'1" 180.000 5.0 2 -BAZ sp2_sp2_92 "N1'" "C7'" "N2'" "H2'2" 180.000 5.0 2 -BAZ const_25 C1 C2 C3 C4 0.000 0.0 1 -BAZ const_28 H2 C2 C3 H3 0.000 0.0 1 -BAZ const_49 "N4'" "C8'" "N3'" "C4'" 0.000 0.0 1 -BAZ const_45 "N3'" "C8'" "N4'" "C5'" 0.000 0.0 1 -BAZ const_48 C9 "C8'" "N4'" "HN4'" 0.000 0.0 1 -BAZ sp2_sp3_8 "N3'" "C8'" C9 C8 -90.000 20.0 6 -BAZ const_29 C2 C3 C4 C5 0.000 0.0 1 -BAZ const_32 H3 C3 C4 N3 0.000 0.0 1 -BAZ const_33 C3 C4 C5 C6 0.000 0.0 1 -BAZ const_36 N3 C4 C5 N4 0.000 0.0 1 -BAZ const_69 C5 C4 N3 C8 0.000 0.0 1 -BAZ const_51 C4 C5 N4 C8 0.000 0.0 1 -BAZ const_54 C6 C5 N4 HN4 0.000 0.0 1 -BAZ const_37 C4 C5 C6 C1 0.000 0.0 1 -BAZ const_40 N4 C5 C6 H6 0.000 0.0 1 -BAZ sp2_sp2_71 C1 C7 N1 HN1 180.000 5.0 2 -BAZ sp2_sp2_73 C1 C7 N2 HN21 180.000 5.0 2 -BAZ sp2_sp2_76 N1 C7 N2 HN22 180.000 5.0 2 -BAZ const_59 N4 C8 N3 C4 0.000 0.0 1 +BAZ const_0 C7 C1 C2 C3 180.000 0.0 1 +BAZ const_1 C7 C1 C6 C5 180.000 0.0 1 +BAZ sp2_sp2_1 C2 C1 C7 N1 0.000 5.0 2 +BAZ const_2 C9 C8 N4 C5 180.000 0.0 1 +BAZ sp2_sp3_1 N3 C8 C9 "C8'" -90.000 20.0 6 +BAZ const_3 "C7'" "C1'" "C2'" "C3'" 180.000 0.0 1 +BAZ const_4 "C7'" "C1'" "C6'" "C5'" 180.000 0.0 1 +BAZ sp2_sp2_2 "C2'" "C1'" "C7'" "N1'" 0.000 5.0 2 +BAZ const_5 "C1'" "C2'" "C3'" "C4'" 0.000 0.0 1 +BAZ const_6 "C2'" "C3'" "C4'" "C5'" 0.000 0.0 1 +BAZ const_7 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 +BAZ const_8 "C3'" "C4'" "N3'" "C8'" 180.000 0.0 1 +BAZ const_9 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 +BAZ const_10 "C4'" "C5'" "N4'" "C8'" 0.000 0.0 1 +BAZ sp2_sp2_3 "N2'" "C7'" "N1'" "H1'" 0.000 5.0 2 +BAZ sp2_sp2_4 "N1'" "C7'" "N2'" "H2'1" 0.000 5.0 2 +BAZ const_11 C1 C2 C3 C4 0.000 0.0 1 +BAZ const_12 C9 "C8'" "N3'" "C4'" 180.000 0.0 1 +BAZ const_13 C9 "C8'" "N4'" "C5'" 180.000 0.0 1 +BAZ sp2_sp3_2 "N3'" "C8'" C9 C8 -90.000 20.0 6 +BAZ const_14 C2 C3 C4 C5 0.000 0.0 1 +BAZ const_15 C3 C4 C5 C6 0.000 0.0 1 +BAZ const_16 C3 C4 N3 C8 180.000 0.0 1 +BAZ const_17 C4 C5 N4 C8 0.000 0.0 1 +BAZ const_18 C4 C5 C6 C1 0.000 0.0 1 +BAZ sp2_sp2_5 N2 C7 N1 HN1 0.000 5.0 2 +BAZ sp2_sp2_6 N1 C7 N2 HN21 0.000 5.0 2 +BAZ const_19 C9 C8 N3 C4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -BAZ plan-1 C1 0.020 -BAZ plan-1 C2 0.020 -BAZ plan-1 C3 0.020 -BAZ plan-1 C4 0.020 -BAZ plan-1 C5 0.020 -BAZ plan-1 C6 0.020 -BAZ plan-1 C7 0.020 -BAZ plan-1 H2 0.020 -BAZ plan-1 H3 0.020 -BAZ plan-1 H6 0.020 -BAZ plan-1 N3 0.020 -BAZ plan-1 N4 0.020 -BAZ plan-2 C3 0.020 -BAZ plan-2 C4 0.020 -BAZ plan-2 C5 0.020 -BAZ plan-2 C6 0.020 -BAZ plan-2 C8 0.020 -BAZ plan-2 C9 0.020 -BAZ plan-2 HN4 0.020 -BAZ plan-2 N3 0.020 -BAZ plan-2 N4 0.020 -BAZ plan-3 "C1'" 0.020 -BAZ plan-3 "C2'" 0.020 -BAZ plan-3 "C3'" 0.020 -BAZ plan-3 "C4'" 0.020 -BAZ plan-3 "C5'" 0.020 -BAZ plan-3 "C6'" 0.020 -BAZ plan-3 "C7'" 0.020 -BAZ plan-3 "H2'" 0.020 -BAZ plan-3 "H3'" 0.020 -BAZ plan-3 "H6'" 0.020 -BAZ plan-3 "N3'" 0.020 -BAZ plan-3 "N4'" 0.020 -BAZ plan-4 "C3'" 0.020 -BAZ plan-4 "C4'" 0.020 -BAZ plan-4 "C5'" 0.020 -BAZ plan-4 "C6'" 0.020 -BAZ plan-4 "C8'" 0.020 -BAZ plan-4 C9 0.020 -BAZ plan-4 "HN4'" 0.020 -BAZ plan-4 "N3'" 0.020 -BAZ plan-4 "N4'" 0.020 -BAZ plan-5 C1 0.020 -BAZ plan-5 C7 0.020 -BAZ plan-5 N1 0.020 -BAZ plan-5 N2 0.020 -BAZ plan-6 C7 0.020 -BAZ plan-6 HN21 0.020 -BAZ plan-6 HN22 0.020 -BAZ plan-6 N2 0.020 -BAZ plan-7 "C1'" 0.020 -BAZ plan-7 "C7'" 0.020 -BAZ plan-7 "N1'" 0.020 -BAZ plan-7 "N2'" 0.020 -BAZ plan-8 "C7'" 0.020 -BAZ plan-8 "H2'1" 0.020 -BAZ plan-8 "H2'2" 0.020 -BAZ plan-8 "N2'" 0.020 +BAZ plan-9 ZN 0.060 +BAZ plan-9 "N3'" 0.060 +BAZ plan-9 "C4'" 0.060 +BAZ plan-9 "C8'" 0.060 +BAZ plan-10 ZN 0.060 +BAZ plan-10 N3 0.060 +BAZ plan-10 C4 0.060 +BAZ plan-10 C8 0.060 +BAZ plan-1 C1 0.020 +BAZ plan-1 C2 0.020 +BAZ plan-1 C3 0.020 +BAZ plan-1 C4 0.020 +BAZ plan-1 C5 0.020 +BAZ plan-1 C6 0.020 +BAZ plan-1 C7 0.020 +BAZ plan-1 H2 0.020 +BAZ plan-1 H3 0.020 +BAZ plan-1 H6 0.020 +BAZ plan-1 N3 0.020 +BAZ plan-1 N4 0.020 +BAZ plan-2 C3 0.020 +BAZ plan-2 C4 0.020 +BAZ plan-2 C5 0.020 +BAZ plan-2 C6 0.020 +BAZ plan-2 C8 0.020 +BAZ plan-2 C9 0.020 +BAZ plan-2 HN4 0.020 +BAZ plan-2 N3 0.020 +BAZ plan-2 N4 0.020 +BAZ plan-3 "C1'" 0.020 +BAZ plan-3 "C2'" 0.020 +BAZ plan-3 "C3'" 0.020 +BAZ plan-3 "C4'" 0.020 +BAZ plan-3 "C5'" 0.020 +BAZ plan-3 "C6'" 0.020 +BAZ plan-3 "C7'" 0.020 +BAZ plan-3 "H2'" 0.020 +BAZ plan-3 "H3'" 0.020 +BAZ plan-3 "H6'" 0.020 +BAZ plan-3 "N3'" 0.020 +BAZ plan-3 "N4'" 0.020 +BAZ plan-4 "C3'" 0.020 +BAZ plan-4 "C4'" 0.020 +BAZ plan-4 "C5'" 0.020 +BAZ plan-4 "C6'" 0.020 +BAZ plan-4 "C8'" 0.020 +BAZ plan-4 C9 0.020 +BAZ plan-4 "HN4'" 0.020 +BAZ plan-4 "N3'" 0.020 +BAZ plan-4 "N4'" 0.020 +BAZ plan-5 C1 0.020 +BAZ plan-5 C7 0.020 +BAZ plan-5 N1 0.020 +BAZ plan-5 N2 0.020 +BAZ plan-6 C7 0.020 +BAZ plan-6 HN21 0.020 +BAZ plan-6 HN22 0.020 +BAZ plan-6 N2 0.020 +BAZ plan-7 "C1'" 0.020 +BAZ plan-7 "C7'" 0.020 +BAZ plan-7 "N1'" 0.020 +BAZ plan-7 "N2'" 0.020 +BAZ plan-8 "C7'" 0.020 +BAZ plan-8 "H2'1" 0.020 +BAZ plan-8 "H2'2" 0.020 +BAZ plan-8 "N2'" 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -456,14 +447,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BAZ acedrg 290 "dictionary generator" -BAZ acedrg_database 12 "data source" -BAZ rdkit 2019.09.1 "Chemoinformatics tool" -BAZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BAZ servalcat 0.4.62 'optimization tool' +BAZ acedrg 311 'dictionary generator' +BAZ 'acedrg_database' 12 'data source' +BAZ rdkit 2019.09.1 'Chemoinformatics tool' +BAZ servalcat 0.4.93 'optimization tool' +BAZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BCB.cif b/b/BCB.cif index 8400917a6f..35586ac199 100644 --- a/b/BCB.cif +++ b/b/BCB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BCB BCB "BACTERIOCHLOROPHYLL B" NON-POLYMER 137 65 . data_comp_BCB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,144 +20,144 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BCB MG MG MG MG 2.00 111.995 67.254 18.712 -BCB CHA CHA C CR5 0 115.212 66.330 19.476 -BCB CHB CHB C C1 0 112.775 70.449 19.708 -BCB CHC CHC C C1 0 108.940 68.175 17.662 -BCB CHD CHD C C1 0 111.379 64.033 17.294 -BCB NA NA N NRD5 0 113.693 68.185 19.599 -BCB C1A C1A C CR5 0 114.933 67.636 19.864 -BCB C2A C2A C CH1 0 115.855 68.598 20.608 -BCB C3A C3A C CH1 0 114.832 69.697 21.051 -BCB C4A C4A C CR5 0 113.703 69.453 20.060 -BCB CMA CMA C CH3 0 114.385 69.573 22.512 -BCB CAA CAA C CH2 0 117.106 69.119 19.855 -BCB CBA CBA C CH2 0 116.920 69.636 18.422 -BCB CGA CGA C C 0 118.193 69.604 17.619 -BCB O1A O1A O O 0 118.617 68.635 17.035 -BCB O2A O2A O O 0 118.836 70.790 17.641 -BCB NB NB N NRD5 -1 111.003 69.078 18.722 -BCB C1B C1B C CR5 0 111.489 70.300 19.062 -BCB C2B C2B C CR5 0 110.571 71.278 18.689 -BCB C3B C3B C CR5 0 109.476 70.637 18.107 -BCB C4B C4B C CR5 0 109.758 69.265 18.137 -BCB CMB CMB C CH3 0 110.719 72.761 18.878 -BCB CAB CAB C C 0 108.253 71.230 17.555 -BCB OBB OBB O O 0 108.217 71.620 16.392 -BCB CBB CBB C CH3 0 107.033 71.362 18.413 -BCB NC NC N NRD5 0 110.410 66.236 17.743 -BCB C1C C1C C CR5 0 109.220 66.811 17.666 -BCB C2C C2C C CH1 0 108.160 65.738 17.639 -BCB C3C C3C C CR5 0 108.963 64.664 16.930 -BCB C4C C4C C CR5 0 110.290 64.900 17.287 -BCB CMC CMC C CH3 0 107.620 65.333 19.014 -BCB CAC CAC C C1 0 108.373 63.787 16.100 -BCB CBC CBC C CH3 0 108.967 62.921 15.035 -BCB ND ND N NRD5 -1 112.974 65.458 18.434 -BCB C1D C1D C CR5 0 112.690 64.276 17.773 -BCB C2D C2D C CR5 0 113.869 63.502 17.693 -BCB C3D C3D C CR55 0 114.884 64.255 18.343 -BCB C4D C4D C CR55 0 114.303 65.438 18.783 -BCB CMD CMD C CH3 0 114.059 62.160 17.066 -BCB CAD CAD C CR5 0 116.298 64.270 18.731 -BCB OBD OBD O O 0 117.214 63.516 18.433 -BCB CBD CBD C CH1 0 116.486 65.521 19.679 -BCB CGD CGD C C 0 116.678 65.058 21.115 -BCB O1D O1D O O 0 117.680 65.261 21.748 -BCB O2D O2D O O 0 115.626 64.364 21.582 -BCB CED CED C CH3 0 114.951 64.878 22.760 -BCB C1 C1 C CH2 0 118.984 71.589 16.436 -BCB C2 C2 C C1 0 119.057 73.026 16.828 -BCB C3 C3 C C 0 119.945 73.629 17.631 -BCB C4 C4 C CH3 0 121.393 73.218 17.805 -BCB C5 C5 C CH2 0 119.490 74.770 18.526 -BCB C6 C6 C CH2 0 118.976 74.359 19.915 -BCB C7 C7 C CH2 0 117.610 73.628 19.963 -BCB C8 C8 C CH1 0 116.813 73.747 21.298 -BCB C9 C9 C CH3 0 117.310 72.750 22.372 -BCB C10 C10 C CH2 0 115.261 73.687 21.127 -BCB C11 C11 C CH2 0 114.513 74.963 21.552 -BCB C12 C12 C CH2 0 112.973 74.947 21.442 -BCB C13 C13 C CH1 0 112.191 74.449 22.705 -BCB C14 C14 C CH3 0 111.950 72.922 22.682 -BCB C15 C15 C CH2 0 110.875 75.236 22.992 -BCB C16 C16 C CH2 0 110.977 76.298 24.102 -BCB C17 C17 C CH2 0 109.773 77.257 24.218 -BCB C18 C18 C CH1 0 109.526 77.914 25.597 -BCB C19 C19 C CH3 0 108.041 78.285 25.796 -BCB C20 C20 C CH3 0 110.439 79.127 25.878 -BCB HHB HHB H H 0 112.993 71.330 19.969 -BCB HHC HHC H H 0 108.077 68.424 17.372 -BCB HHD HHD H H 0 111.229 63.169 16.931 -BCB H2A H2A H H 0 116.201 68.115 21.404 -BCB H3A H3A H H 0 115.192 70.617 20.946 -BCB HMA1 HMA1 H H 0 113.745 70.277 22.720 -BCB HMA2 HMA2 H H 0 115.156 69.658 23.104 -BCB HMA3 HMA3 H H 0 113.962 68.706 22.658 -BCB HAA1 HAA1 H H 0 117.765 68.386 19.834 -BCB HAA2 HAA2 H H 0 117.504 69.844 20.392 -BCB HBA1 HBA1 H H 0 116.585 70.557 18.457 -BCB HBA2 HBA2 H H 0 116.247 69.094 17.959 -BCB HMB1 HMB1 H H 0 110.200 73.231 18.206 -BCB HMB2 HMB2 H H 0 111.653 73.011 18.790 -BCB HMB3 HMB3 H H 0 110.402 73.010 19.761 -BCB HBB1 HBB1 H H 0 107.216 71.012 19.296 -BCB HBB2 HBB2 H H 0 106.304 70.866 18.016 -BCB HBB3 HBB3 H H 0 106.786 72.295 18.481 -BCB H2C H2C H H 0 107.392 66.015 17.082 -BCB HMC1 HMC1 H H 0 106.941 64.644 18.905 -BCB HMC2 HMC2 H H 0 107.228 66.111 19.447 -BCB HMC3 HMC3 H H 0 108.349 64.990 19.559 -BCB HAC1 HAC1 H H 0 107.419 63.751 16.158 -BCB HBC1 HBC1 H H 0 109.870 63.206 14.839 -BCB HBC2 HBC2 H H 0 108.435 62.981 14.228 -BCB HBC3 HBC3 H H 0 108.985 62.000 15.332 -BCB HMD1 HMD1 H H 0 114.984 62.062 16.783 -BCB HMD2 HMD2 H H 0 113.475 62.077 16.294 -BCB HMD3 HMD3 H H 0 113.843 61.466 17.711 -BCB HBD HBD H H 0 117.274 66.067 19.414 -BCB HED1 HED1 H H 0 115.577 64.915 23.502 -BCB HED2 HED2 H H 0 114.211 64.292 22.990 -BCB HED3 HED3 H H 0 114.611 65.770 22.576 -BCB H11 H11 H H 0 118.213 71.443 15.843 -BCB H12 H12 H H 0 119.801 71.323 15.961 -BCB H2 H2 H H 0 118.296 73.527 16.582 -BCB H41 H41 H H 0 121.662 72.625 17.088 -BCB H42 H42 H H 0 121.501 72.763 18.653 -BCB H43 H43 H H 0 121.963 74.004 17.789 -BCB H51 H51 H H 0 118.779 75.264 18.072 -BCB H52 H52 H H 0 120.233 75.393 18.652 -BCB H61 H61 H H 0 118.922 75.177 20.456 -BCB H62 H62 H H 0 119.652 73.780 20.330 -BCB H71 H71 H H 0 117.766 72.677 19.771 -BCB H72 H72 H H 0 117.055 73.981 19.233 -BCB H8 H8 H H 0 117.008 74.659 21.644 -BCB H91 H91 H H 0 116.819 72.886 23.200 -BCB H92 H92 H H 0 118.258 72.889 22.537 -BCB H93 H93 H H 0 117.170 71.839 22.062 -BCB H101 H101 H H 0 114.908 72.936 21.652 -BCB H102 H102 H H 0 115.044 73.506 20.186 -BCB H111 H111 H H 0 114.843 75.705 20.999 -BCB H112 H112 H H 0 114.763 75.175 22.479 -BCB H121 H121 H H 0 112.720 74.393 20.671 -BCB H122 H122 H H 0 112.687 75.865 21.237 -BCB H13 H13 H H 0 112.781 74.629 23.485 -BCB H141 H141 H H 0 111.513 72.644 23.506 -BCB H142 H142 H H 0 112.799 72.457 22.601 -BCB H143 H143 H H 0 111.385 72.691 21.926 -BCB H151 H151 H H 0 110.170 74.602 23.248 -BCB H152 H152 H H 0 110.579 75.677 22.165 -BCB H161 H161 H H 0 111.785 76.837 23.950 -BCB H162 H162 H H 0 111.096 75.832 24.959 -BCB H171 H171 H H 0 108.965 76.757 23.965 -BCB H172 H172 H H 0 109.888 77.968 23.550 -BCB H18 H18 H H 0 109.737 77.235 26.289 -BCB H191 H191 H H 0 107.912 78.661 26.684 -BCB H192 H192 H H 0 107.491 77.488 25.704 -BCB H193 H193 H H 0 107.773 78.940 25.127 -BCB H201 H201 H H 0 110.270 79.824 25.221 -BCB H202 H202 H H 0 111.370 78.852 25.822 -BCB H203 H203 H H 0 110.261 79.474 26.770 +BCB MG MG MG MG 2.00 112.074 67.368 18.697 +BCB CHA CHA C CR5 0 114.971 66.239 20.250 +BCB CHB CHB C C1 0 112.568 70.409 20.191 +BCB CHC CHC C C1 0 109.345 68.481 17.048 +BCB CHD CHD C C1 0 111.584 64.172 17.274 +BCB NA NA N NRD5 1 113.554 68.176 20.032 +BCB C1A C1A C CR5 0 114.714 67.582 20.501 +BCB C2A C2A C CH1 0 115.624 68.574 21.213 +BCB C3A C3A C CH1 0 114.588 69.684 21.585 +BCB C4A C4A C CR5 0 113.504 69.426 20.543 +BCB CMA CMA C CH3 0 114.075 69.595 23.028 +BCB CAA CAA C CH2 0 116.862 69.059 20.419 +BCB CBA CBA C CH2 0 116.694 69.271 18.908 +BCB CGA CGA C C 0 117.817 70.009 18.223 +BCB O1A O1A O O 0 118.951 70.112 18.645 +BCB O2A O2A O O 0 117.398 70.544 17.052 +BCB NB NB N NRD5 -1 111.080 69.213 18.644 +BCB C1B C1B C CR5 0 111.458 70.358 19.263 +BCB C2B C2B C CR5 0 110.638 71.407 18.854 +BCB C3B C3B C CR5 0 109.723 70.910 17.889 +BCB C4B C4B C CR5 0 109.997 69.516 17.828 +BCB CMB CMB C CH3 0 110.786 72.842 19.281 +BCB CAB CAB C C 0 108.602 71.553 17.177 +BCB OBB OBB O O 0 108.311 71.225 16.030 +BCB CBB CBB C CH3 0 107.672 72.503 17.879 +BCB NC NC N NRD5 1 110.665 66.451 17.401 +BCB C1C C1C C CR5 0 109.634 67.121 16.908 +BCB C2C C2C C CH1 0 108.710 66.172 16.181 +BCB C3C C3C C CR5 0 109.654 65.017 15.910 +BCB C4C C4C C CR5 0 110.644 65.128 16.886 +BCB CMC CMC C CH3 0 107.465 65.792 16.990 +BCB CAC CAC C C1 0 109.537 64.065 14.961 +BCB CBC CBC C CH3 0 108.474 63.827 13.932 +BCB ND ND N NRD5 -1 113.011 65.541 18.698 +BCB C1D C1D C CR5 0 112.719 64.327 18.102 +BCB C2D C2D C CR5 0 113.722 63.392 18.454 +BCB C3D C3D C CR55 0 114.630 64.080 19.299 +BCB C4D C4D C CR55 0 114.162 65.376 19.423 +BCB CMD CMD C CH3 0 113.844 61.958 18.054 +BCB CAD CAD C CR5 0 115.863 63.958 20.084 +BCB OBD OBD O O 0 116.614 63.005 20.240 +BCB CBD CBD C CH1 0 116.102 65.362 20.771 +BCB CGD CGD C C 0 116.079 65.187 22.282 +BCB O1D O1D O O 0 117.021 65.436 22.987 +BCB O2D O2D O O 0 114.891 64.726 22.718 +BCB CED CED C CH3 0 114.718 64.507 24.143 +BCB C1 C1 C CH2 0 118.237 71.285 16.123 +BCB C2 C2 C C1 0 118.285 72.735 16.516 +BCB C3 C3 C C 0 119.251 73.448 17.122 +BCB C4 C4 C CH3 0 120.617 72.961 17.561 +BCB C5 C5 C CH2 0 118.995 74.921 17.410 +BCB C6 C6 C CH2 0 118.483 75.263 18.821 +BCB C7 C7 C CH2 0 117.037 74.811 19.175 +BCB C8 C8 C CH1 0 116.764 74.335 20.636 +BCB C9 C9 C CH3 0 117.531 73.031 21.009 +BCB C10 C10 C CH2 0 115.233 74.206 20.905 +BCB C11 C11 C CH2 0 114.773 74.373 22.369 +BCB C12 C12 C CH2 0 113.381 73.781 22.671 +BCB C13 C13 C CH1 0 112.828 74.034 24.106 +BCB C14 C14 C CH3 0 113.469 73.099 25.164 +BCB C15 C15 C CH2 0 111.265 74.030 24.205 +BCB C16 C16 C CH2 0 110.648 75.184 25.022 +BCB C17 C17 C CH2 0 110.446 76.521 24.279 +BCB C18 C18 C CH1 0 110.106 77.753 25.150 +BCB C19 C19 C CH3 0 108.599 77.890 25.453 +BCB C20 C20 C CH3 0 110.670 79.060 24.554 +BCB HHB HHB H H 0 112.659 71.235 20.639 +BCB HHC HHC H H 0 108.591 68.787 16.570 +BCB HHD HHD H H 0 111.434 63.288 16.959 +BCB H2A H2A H H 0 115.975 68.147 22.038 +BCB H3A H3A H H 0 114.956 70.601 21.479 +BCB HMA1 HMA1 H H 0 113.435 70.311 23.194 +BCB HMA2 HMA2 H H 0 114.821 69.684 23.652 +BCB HMA3 HMA3 H H 0 113.636 68.736 23.173 +BCB HAA1 HAA1 H H 0 117.582 68.401 20.555 +BCB HAA2 HAA2 H H 0 117.172 69.908 20.815 +BCB HBA1 HBA1 H H 0 115.859 69.762 18.749 +BCB HBA2 HBA2 H H 0 116.598 68.393 18.480 +BCB HMB1 HMB1 H H 0 110.459 73.427 18.580 +BCB HMB2 HMB2 H H 0 111.721 73.045 19.445 +BCB HMB3 HMB3 H H 0 110.276 72.995 20.093 +BCB HBB1 HBB1 H H 0 107.756 72.392 18.836 +BCB HBB2 HBB2 H H 0 106.761 72.317 17.614 +BCB HBB3 HBB3 H H 0 107.898 73.412 17.640 +BCB H2C H2C H H 0 108.405 66.568 15.329 +BCB HMC1 HMC1 H H 0 106.913 65.185 16.466 +BCB HMC2 HMC2 H H 0 106.957 66.595 17.198 +BCB HMC3 HMC3 H H 0 107.737 65.355 17.815 +BCB HAC1 HAC1 H H 0 110.257 63.445 14.929 +BCB HBC1 HBC1 H H 0 107.723 64.428 14.030 +BCB HBC2 HBC2 H H 0 108.151 62.918 14.007 +BCB HBC3 HBC3 H H 0 108.850 63.947 13.048 +BCB HMD1 HMD1 H H 0 114.780 61.696 18.066 +BCB HMD2 HMD2 H H 0 113.487 61.839 17.157 +BCB HMD3 HMD3 H H 0 113.344 61.403 18.676 +BCB HBD HBD H H 0 116.977 65.759 20.513 +BCB HED1 HED1 H H 0 115.368 63.855 24.451 +BCB HED2 HED2 H H 0 113.821 64.176 24.312 +BCB HED3 HED3 H H 0 114.849 65.345 24.616 +BCB H11 H11 H H 0 117.858 71.208 15.221 +BCB H12 H12 H H 0 119.135 70.896 16.110 +BCB H2 H2 H H 0 117.492 73.197 16.293 +BCB H41 H41 H H 0 120.696 72.007 17.433 +BCB H42 H42 H H 0 120.751 73.161 18.501 +BCB H43 H43 H H 0 121.303 73.407 17.041 +BCB H51 H51 H H 0 118.347 75.265 16.764 +BCB H52 H52 H H 0 119.825 75.418 17.266 +BCB H61 H61 H H 0 118.529 76.239 18.915 +BCB H62 H62 H H 0 119.118 74.886 19.466 +BCB H71 H71 H H 0 116.775 74.086 18.567 +BCB H72 H72 H H 0 116.445 75.570 18.983 +BCB H8 H8 H H 0 117.102 75.062 21.224 +BCB H91 H91 H H 0 117.303 72.759 21.914 +BCB H92 H92 H H 0 118.488 73.184 20.959 +BCB H93 H93 H H 0 117.287 72.320 20.391 +BCB H101 H101 H H 0 114.934 73.327 20.583 +BCB H102 H102 H H 0 114.759 74.882 20.372 +BCB H111 H111 H H 0 114.760 75.333 22.583 +BCB H112 H112 H H 0 115.429 73.949 22.964 +BCB H121 H121 H H 0 113.417 72.812 22.512 +BCB H122 H122 H H 0 112.749 74.157 22.019 +BCB H13 H13 H H 0 113.113 74.961 24.330 +BCB H141 H141 H H 0 113.116 73.308 26.046 +BCB H142 H142 H H 0 114.434 73.220 25.172 +BCB H143 H143 H H 0 113.264 72.173 24.949 +BCB H151 H151 H H 0 110.973 73.183 24.610 +BCB H152 H152 H H 0 110.883 74.058 23.300 +BCB H161 H161 H H 0 111.214 75.346 25.810 +BCB H162 H162 H H 0 109.774 74.887 25.357 +BCB H171 H171 H H 0 109.730 76.396 23.618 +BCB H172 H172 H H 0 111.268 76.712 23.776 +BCB H18 H18 H H 0 110.559 77.630 26.024 +BCB H191 H191 H H 0 108.447 78.657 26.032 +BCB H192 H192 H H 0 108.283 77.086 25.899 +BCB H193 H193 H H 0 108.107 78.011 24.622 +BCB H201 H201 H H 0 110.268 79.226 23.684 +BCB H202 H202 H H 0 111.634 78.982 24.452 +BCB H203 H203 H H 0 110.473 79.805 25.148 loop_ _chem_comp_tree.comp_id @@ -466,10 +465,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BCB MG NA SING n 2.08 0.04 2.08 0.04 -BCB MG NB SING n 2.08 0.04 2.08 0.04 -BCB MG NC SING n 2.08 0.04 2.08 0.04 -BCB MG ND SING n 2.08 0.04 2.08 0.04 +BCB MG NA SINGLE n 2.08 0.04 2.08 0.04 +BCB MG NB SINGLE n 2.08 0.04 2.08 0.04 +BCB MG NC SINGLE n 2.08 0.04 2.08 0.04 +BCB MG ND SINGLE n 2.08 0.04 2.08 0.04 BCB CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 BCB CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 BCB CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 @@ -620,276 +619,284 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BCB C1A CHA C4D 128.223 3.00 -BCB C1A CHA CBD 126.054 1.50 -BCB C4D CHA CBD 105.724 1.50 -BCB C4A CHB C1B 126.280 3.00 -BCB C4A CHB HHB 116.721 1.50 -BCB C1B CHB HHB 116.999 3.00 -BCB C4B CHC C1C 126.280 3.00 -BCB C4B CHC HHC 116.999 3.00 -BCB C1C CHC HHC 116.721 1.50 -BCB C4C CHD C1D 127.798 1.50 -BCB C4C CHD HHD 116.242 1.50 -BCB C1D CHD HHD 115.960 3.00 -BCB C1A NA C4A 108.091 1.50 -BCB CHA C1A NA 120.852 1.50 -BCB CHA C1A C2A 125.976 1.50 -BCB NA C1A C2A 113.172 1.50 -BCB C1A C2A C3A 101.706 1.50 -BCB C1A C2A CAA 112.476 3.00 -BCB C1A C2A H2A 110.823 3.00 -BCB C3A C2A CAA 112.326 3.00 -BCB C3A C2A H2A 110.493 3.00 -BCB CAA C2A H2A 108.352 2.14 -BCB C2A C3A C4A 101.953 1.50 -BCB C2A C3A CMA 112.414 1.50 -BCB C2A C3A H3A 110.907 3.00 -BCB C4A C3A CMA 112.951 1.50 -BCB C4A C3A H3A 110.632 3.00 -BCB CMA C3A H3A 106.927 3.00 -BCB CHB C4A NA 124.242 1.50 -BCB CHB C4A C3A 122.183 2.05 -BCB NA C4A C3A 113.574 1.50 -BCB C3A CMA HMA1 109.886 1.50 -BCB C3A CMA HMA2 109.886 1.50 -BCB C3A CMA HMA3 109.886 1.50 -BCB HMA1 CMA HMA2 109.374 2.18 -BCB HMA1 CMA HMA3 109.374 2.18 -BCB HMA2 CMA HMA3 109.374 2.18 -BCB C2A CAA CBA 114.776 1.50 -BCB C2A CAA HAA1 108.647 1.50 -BCB C2A CAA HAA2 108.647 1.50 -BCB CBA CAA HAA1 108.901 1.50 -BCB CBA CAA HAA2 108.901 1.50 -BCB HAA1 CAA HAA2 107.711 1.50 -BCB CAA CBA CGA 112.753 3.00 -BCB CAA CBA HBA1 108.907 1.50 -BCB CAA CBA HBA2 108.907 1.50 -BCB CGA CBA HBA1 108.908 1.50 -BCB CGA CBA HBA2 108.908 1.50 -BCB HBA1 CBA HBA2 107.539 1.50 -BCB CBA CGA O1A 125.336 1.50 -BCB CBA CGA O2A 111.652 1.50 -BCB O1A CGA O2A 123.012 1.56 -BCB CGA O2A C1 116.186 3.00 -BCB C1B NB C4B 105.796 3.00 -BCB CHB C1B NB 122.477 3.00 -BCB CHB C1B C2B 128.232 3.00 -BCB NB C1B C2B 109.291 1.50 -BCB C1B C2B C3B 108.186 3.00 -BCB C1B C2B CMB 125.622 1.50 -BCB C3B C2B CMB 126.192 1.55 -BCB C2B C3B C4B 107.432 3.00 -BCB C2B C3B CAB 128.774 3.00 -BCB C4B C3B CAB 123.794 3.00 -BCB CHC C4B NB 121.757 3.00 -BCB CHC C4B C3B 128.949 3.00 -BCB NB C4B C3B 109.294 2.29 -BCB C2B CMB HMB1 109.572 1.50 -BCB C2B CMB HMB2 109.572 1.50 -BCB C2B CMB HMB3 109.572 1.50 -BCB HMB1 CMB HMB2 109.322 1.87 -BCB HMB1 CMB HMB3 109.322 1.87 -BCB HMB2 CMB HMB3 109.322 1.87 -BCB C3B CAB OBB 120.779 1.85 -BCB C3B CAB CBB 119.704 1.52 -BCB OBB CAB CBB 119.517 1.72 -BCB CAB CBB HBB1 109.479 1.50 -BCB CAB CBB HBB2 109.479 1.50 -BCB CAB CBB HBB3 109.479 1.50 -BCB HBB1 CBB HBB2 109.388 2.41 -BCB HBB1 CBB HBB3 109.388 2.41 -BCB HBB2 CBB HBB3 109.388 2.41 -BCB C1C NC C4C 106.295 3.00 -BCB CHC C1C NC 123.989 3.00 -BCB CHC C1C C2C 124.120 3.00 -BCB NC C1C C2C 111.891 2.95 -BCB C1C C2C C3C 102.847 3.00 -BCB C1C C2C CMC 111.549 3.00 -BCB C1C C2C H2C 110.329 2.81 -BCB C3C C2C CMC 113.457 1.50 -BCB C3C C2C H2C 109.724 1.50 -BCB CMC C2C H2C 106.679 3.00 -BCB C2C C3C C4C 109.445 3.00 -BCB C2C C3C CAC 124.884 3.00 -BCB C4C C3C CAC 125.671 3.00 -BCB CHD C4C NC 122.430 1.50 -BCB CHD C4C C3C 129.498 3.00 -BCB NC C4C C3C 108.072 3.00 -BCB C2C CMC HMC1 109.000 3.00 -BCB C2C CMC HMC2 109.000 3.00 -BCB C2C CMC HMC3 109.000 3.00 -BCB HMC1 CMC HMC2 109.374 2.18 -BCB HMC1 CMC HMC3 109.374 2.18 -BCB HMC2 CMC HMC3 109.374 2.18 -BCB C3C CAC CBC 126.382 3.00 -BCB C3C CAC HAC1 116.791 1.75 -BCB CBC CAC HAC1 116.828 1.50 -BCB CAC CBC HBC1 109.956 3.00 -BCB CAC CBC HBC2 109.956 3.00 -BCB CAC CBC HBC3 109.956 3.00 -BCB HBC1 CBC HBC2 109.050 3.00 -BCB HBC1 CBC HBC3 109.050 3.00 -BCB HBC2 CBC HBC3 109.050 3.00 -BCB C1D ND C4D 106.332 3.00 -BCB CHD C1D ND 122.578 3.00 -BCB CHD C1D C2D 128.332 3.00 -BCB ND C1D C2D 109.090 1.50 -BCB C1D C2D C3D 107.688 3.00 -BCB C1D C2D CMD 126.278 3.00 -BCB C3D C2D CMD 126.034 2.54 -BCB C2D C3D C4D 108.166 3.00 -BCB C2D C3D CAD 143.238 2.44 -BCB C4D C3D CAD 108.596 3.00 -BCB CHA C4D ND 138.344 3.00 -BCB CHA C4D C3D 112.932 3.00 -BCB ND C4D C3D 108.723 3.00 -BCB C2D CMD HMD1 109.553 1.50 -BCB C2D CMD HMD2 109.553 1.50 -BCB C2D CMD HMD3 109.553 1.50 -BCB HMD1 CMD HMD2 109.464 1.50 -BCB HMD1 CMD HMD3 109.464 1.50 -BCB HMD2 CMD HMD3 109.464 1.50 -BCB C3D CAD OBD 130.496 1.50 -BCB C3D CAD CBD 106.575 1.50 -BCB OBD CAD CBD 122.928 1.50 -BCB CHA CBD CAD 104.366 1.50 -BCB CHA CBD CGD 112.379 1.50 -BCB CHA CBD HBD 109.659 1.50 -BCB CAD CBD CGD 108.936 3.00 -BCB CAD CBD HBD 112.478 3.00 -BCB CGD CBD HBD 108.997 2.84 -BCB CBD CGD O1D 124.250 1.50 -BCB CBD CGD O2D 112.094 1.50 -BCB O1D CGD O2D 123.655 1.75 -BCB CGD O2D CED 116.110 1.50 -BCB O2D CED HED1 109.385 1.50 -BCB O2D CED HED2 109.385 1.50 -BCB O2D CED HED3 109.385 1.50 -BCB HED1 CED HED2 109.526 2.98 -BCB HED1 CED HED3 109.526 2.98 -BCB HED2 CED HED3 109.526 2.98 -BCB O2A C1 C2 109.743 3.00 -BCB O2A C1 H11 109.337 1.50 -BCB O2A C1 H12 109.337 1.50 -BCB C2 C1 H11 109.744 1.70 -BCB C2 C1 H12 109.744 1.70 -BCB H11 C1 H12 108.530 1.50 -BCB C1 C2 C3 126.687 1.50 -BCB C1 C2 H2 116.859 3.00 -BCB C3 C2 H2 116.454 1.50 -BCB C2 C3 C4 123.136 3.00 -BCB C2 C3 C5 121.464 3.00 -BCB C4 C3 C5 115.400 1.50 -BCB C3 C4 H41 109.593 1.50 -BCB C3 C4 H42 109.593 1.50 -BCB C3 C4 H43 109.593 1.50 -BCB H41 C4 H42 109.310 2.16 -BCB H41 C4 H43 109.310 2.16 -BCB H42 C4 H43 109.310 2.16 -BCB C3 C5 C6 113.665 2.18 -BCB C3 C5 H51 108.787 1.50 -BCB C3 C5 H52 108.787 1.50 -BCB C6 C5 H51 108.443 1.50 -BCB C6 C5 H52 108.443 1.50 -BCB H51 C5 H52 107.670 1.50 -BCB C5 C6 C7 113.945 2.56 -BCB C5 C6 H61 108.455 2.25 -BCB C5 C6 H62 108.455 2.25 -BCB C7 C6 H61 108.686 1.50 -BCB C7 C6 H62 108.686 1.50 -BCB H61 C6 H62 107.566 1.82 -BCB C6 C7 C8 113.555 1.50 -BCB C6 C7 H71 108.411 1.50 -BCB C6 C7 H72 108.411 1.50 -BCB C8 C7 H71 108.535 1.50 -BCB C8 C7 H72 108.535 1.50 -BCB H71 C7 H72 107.516 1.50 -BCB C7 C8 C9 111.582 1.50 -BCB C7 C8 C10 112.181 3.00 -BCB C7 C8 H8 106.964 2.50 -BCB C9 C8 C10 111.582 1.50 -BCB C9 C8 H8 108.047 1.59 -BCB C10 C8 H8 106.964 2.50 -BCB C8 C9 H91 109.709 1.50 -BCB C8 C9 H92 109.709 1.50 -BCB C8 C9 H93 109.709 1.50 -BCB H91 C9 H92 109.390 1.50 -BCB H91 C9 H93 109.390 1.50 -BCB H92 C9 H93 109.390 1.50 -BCB C8 C10 C11 113.555 1.50 -BCB C8 C10 H101 108.535 1.50 -BCB C8 C10 H102 108.535 1.50 -BCB C11 C10 H101 108.411 1.50 -BCB C11 C10 H102 108.411 1.50 -BCB H101 C10 H102 107.516 1.50 -BCB C10 C11 C12 114.412 3.00 -BCB C10 C11 H111 108.686 1.50 -BCB C10 C11 H112 108.686 1.50 -BCB C12 C11 H111 108.686 1.50 -BCB C12 C11 H112 108.686 1.50 -BCB H111 C11 H112 107.566 1.82 -BCB C11 C12 C13 113.555 1.50 -BCB C11 C12 H121 108.411 1.50 -BCB C11 C12 H122 108.411 1.50 -BCB C13 C12 H121 108.535 1.50 -BCB C13 C12 H122 108.535 1.50 -BCB H121 C12 H122 107.516 1.50 -BCB C12 C13 C14 111.582 1.50 -BCB C12 C13 C15 112.181 3.00 -BCB C12 C13 H13 106.964 2.50 -BCB C14 C13 C15 111.582 1.50 -BCB C14 C13 H13 108.047 1.59 -BCB C15 C13 H13 106.964 2.50 -BCB C13 C14 H141 109.709 1.50 -BCB C13 C14 H142 109.709 1.50 -BCB C13 C14 H143 109.709 1.50 -BCB H141 C14 H142 109.390 1.50 -BCB H141 C14 H143 109.390 1.50 -BCB H142 C14 H143 109.390 1.50 -BCB C13 C15 C16 113.555 1.50 -BCB C13 C15 H151 108.535 1.50 -BCB C13 C15 H152 108.535 1.50 -BCB C16 C15 H151 108.411 1.50 -BCB C16 C15 H152 108.411 1.50 -BCB H151 C15 H152 107.516 1.50 -BCB C15 C16 C17 114.412 3.00 -BCB C15 C16 H161 108.686 1.50 -BCB C15 C16 H162 108.686 1.50 -BCB C17 C16 H161 108.686 1.50 -BCB C17 C16 H162 108.686 1.50 -BCB H161 C16 H162 107.566 1.82 -BCB C16 C17 C18 115.401 1.50 -BCB C16 C17 H171 108.411 1.50 -BCB C16 C17 H172 108.411 1.50 -BCB C18 C17 H171 108.450 1.50 -BCB C18 C17 H172 108.450 1.50 -BCB H171 C17 H172 107.516 1.50 -BCB C17 C18 C19 111.499 3.00 -BCB C17 C18 C20 111.499 3.00 -BCB C17 C18 H18 107.743 1.50 -BCB C19 C18 C20 110.647 1.82 -BCB C19 C18 H18 107.962 1.81 -BCB C20 C18 H18 107.962 1.81 -BCB C18 C19 H191 109.527 1.50 -BCB C18 C19 H192 109.527 1.50 -BCB C18 C19 H193 109.527 1.50 -BCB H191 C19 H192 109.390 1.50 -BCB H191 C19 H193 109.390 1.50 -BCB H192 C19 H193 109.390 1.50 -BCB C18 C20 H201 109.527 1.50 -BCB C18 C20 H202 109.527 1.50 -BCB C18 C20 H203 109.527 1.50 -BCB H201 C20 H202 109.390 1.50 -BCB H201 C20 H203 109.390 1.50 -BCB H202 C20 H203 109.390 1.50 -BCB NA MG NB 90.0 5.0 -BCB NA MG NC 180.0 5.0 -BCB NA MG ND 90.0 5.0 -BCB NB MG NC 90.0 5.0 -BCB NB MG ND 180.0 5.0 -BCB NC MG ND 90.0 5.0 +BCB MG NA C1A 125.9545 5.0 +BCB MG NA C4A 125.9545 5.0 +BCB MG NB C1B 127.1020 5.0 +BCB MG NB C4B 127.1020 5.0 +BCB MG NC C1C 126.8525 5.0 +BCB MG NC C4C 126.8525 5.0 +BCB MG ND C1D 126.8340 5.0 +BCB MG ND C4D 126.8340 5.0 +BCB C1A CHA C4D 128.223 3.00 +BCB C1A CHA CBD 126.054 1.50 +BCB C4D CHA CBD 105.724 1.50 +BCB C4A CHB C1B 126.280 3.00 +BCB C4A CHB HHB 116.721 1.50 +BCB C1B CHB HHB 116.999 3.00 +BCB C4B CHC C1C 126.280 3.00 +BCB C4B CHC HHC 116.999 3.00 +BCB C1C CHC HHC 116.721 1.50 +BCB C4C CHD C1D 127.798 1.50 +BCB C4C CHD HHD 116.242 1.50 +BCB C1D CHD HHD 115.960 3.00 +BCB C1A NA C4A 108.091 1.50 +BCB CHA C1A NA 120.852 1.50 +BCB CHA C1A C2A 125.976 1.50 +BCB NA C1A C2A 113.172 1.50 +BCB C1A C2A C3A 101.706 1.50 +BCB C1A C2A CAA 112.476 3.00 +BCB C1A C2A H2A 110.823 3.00 +BCB C3A C2A CAA 112.326 3.00 +BCB C3A C2A H2A 110.493 3.00 +BCB CAA C2A H2A 108.352 2.14 +BCB C2A C3A C4A 101.953 1.50 +BCB C2A C3A CMA 112.414 1.50 +BCB C2A C3A H3A 110.907 3.00 +BCB C4A C3A CMA 112.951 1.50 +BCB C4A C3A H3A 110.632 3.00 +BCB CMA C3A H3A 106.927 3.00 +BCB CHB C4A NA 124.242 1.50 +BCB CHB C4A C3A 122.183 2.05 +BCB NA C4A C3A 113.574 1.50 +BCB C3A CMA HMA1 109.886 1.50 +BCB C3A CMA HMA2 109.886 1.50 +BCB C3A CMA HMA3 109.886 1.50 +BCB HMA1 CMA HMA2 109.374 2.18 +BCB HMA1 CMA HMA3 109.374 2.18 +BCB HMA2 CMA HMA3 109.374 2.18 +BCB C2A CAA CBA 114.776 1.50 +BCB C2A CAA HAA1 108.647 1.50 +BCB C2A CAA HAA2 108.647 1.50 +BCB CBA CAA HAA1 108.901 1.50 +BCB CBA CAA HAA2 108.901 1.50 +BCB HAA1 CAA HAA2 107.711 1.50 +BCB CAA CBA CGA 112.753 3.00 +BCB CAA CBA HBA1 108.907 1.50 +BCB CAA CBA HBA2 108.907 1.50 +BCB CGA CBA HBA1 108.908 1.50 +BCB CGA CBA HBA2 108.908 1.50 +BCB HBA1 CBA HBA2 107.539 1.50 +BCB CBA CGA O1A 125.336 1.50 +BCB CBA CGA O2A 111.652 1.50 +BCB O1A CGA O2A 123.012 1.56 +BCB CGA O2A C1 116.186 3.00 +BCB C1B NB C4B 105.796 3.00 +BCB CHB C1B NB 122.477 3.00 +BCB CHB C1B C2B 128.232 3.00 +BCB NB C1B C2B 109.291 1.50 +BCB C1B C2B C3B 108.186 3.00 +BCB C1B C2B CMB 125.622 1.50 +BCB C3B C2B CMB 126.192 1.55 +BCB C2B C3B C4B 107.432 3.00 +BCB C2B C3B CAB 128.774 3.00 +BCB C4B C3B CAB 123.794 3.00 +BCB CHC C4B NB 121.757 3.00 +BCB CHC C4B C3B 128.949 3.00 +BCB NB C4B C3B 109.294 2.29 +BCB C2B CMB HMB1 109.572 1.50 +BCB C2B CMB HMB2 109.572 1.50 +BCB C2B CMB HMB3 109.572 1.50 +BCB HMB1 CMB HMB2 109.322 1.87 +BCB HMB1 CMB HMB3 109.322 1.87 +BCB HMB2 CMB HMB3 109.322 1.87 +BCB C3B CAB OBB 120.779 1.85 +BCB C3B CAB CBB 119.704 1.52 +BCB OBB CAB CBB 119.517 1.72 +BCB CAB CBB HBB1 109.479 1.50 +BCB CAB CBB HBB2 109.479 1.50 +BCB CAB CBB HBB3 109.479 1.50 +BCB HBB1 CBB HBB2 109.388 2.41 +BCB HBB1 CBB HBB3 109.388 2.41 +BCB HBB2 CBB HBB3 109.388 2.41 +BCB C1C NC C4C 106.295 3.00 +BCB CHC C1C NC 123.989 3.00 +BCB CHC C1C C2C 124.120 3.00 +BCB NC C1C C2C 111.891 2.95 +BCB C1C C2C C3C 102.847 3.00 +BCB C1C C2C CMC 111.549 3.00 +BCB C1C C2C H2C 110.329 2.81 +BCB C3C C2C CMC 113.457 1.50 +BCB C3C C2C H2C 109.724 1.50 +BCB CMC C2C H2C 106.679 3.00 +BCB C2C C3C C4C 109.445 3.00 +BCB C2C C3C CAC 124.884 3.00 +BCB C4C C3C CAC 125.671 3.00 +BCB CHD C4C NC 122.430 1.50 +BCB CHD C4C C3C 129.498 3.00 +BCB NC C4C C3C 108.072 3.00 +BCB C2C CMC HMC1 109.000 3.00 +BCB C2C CMC HMC2 109.000 3.00 +BCB C2C CMC HMC3 109.000 3.00 +BCB HMC1 CMC HMC2 109.374 2.18 +BCB HMC1 CMC HMC3 109.374 2.18 +BCB HMC2 CMC HMC3 109.374 2.18 +BCB C3C CAC CBC 126.382 3.00 +BCB C3C CAC HAC1 116.791 1.75 +BCB CBC CAC HAC1 116.828 1.50 +BCB CAC CBC HBC1 109.956 3.00 +BCB CAC CBC HBC2 109.956 3.00 +BCB CAC CBC HBC3 109.956 3.00 +BCB HBC1 CBC HBC2 109.050 3.00 +BCB HBC1 CBC HBC3 109.050 3.00 +BCB HBC2 CBC HBC3 109.050 3.00 +BCB C1D ND C4D 106.332 3.00 +BCB CHD C1D ND 122.578 3.00 +BCB CHD C1D C2D 128.332 3.00 +BCB ND C1D C2D 109.090 1.50 +BCB C1D C2D C3D 107.688 3.00 +BCB C1D C2D CMD 126.278 3.00 +BCB C3D C2D CMD 126.034 2.54 +BCB C2D C3D C4D 108.166 3.00 +BCB C2D C3D CAD 143.238 2.44 +BCB C4D C3D CAD 108.596 3.00 +BCB CHA C4D ND 138.344 3.00 +BCB CHA C4D C3D 112.932 3.00 +BCB ND C4D C3D 108.723 3.00 +BCB C2D CMD HMD1 109.553 1.50 +BCB C2D CMD HMD2 109.553 1.50 +BCB C2D CMD HMD3 109.553 1.50 +BCB HMD1 CMD HMD2 109.464 1.50 +BCB HMD1 CMD HMD3 109.464 1.50 +BCB HMD2 CMD HMD3 109.464 1.50 +BCB C3D CAD OBD 130.496 1.50 +BCB C3D CAD CBD 106.575 1.50 +BCB OBD CAD CBD 122.928 1.50 +BCB CHA CBD CAD 104.366 1.50 +BCB CHA CBD CGD 112.379 1.50 +BCB CHA CBD HBD 109.659 1.50 +BCB CAD CBD CGD 108.936 3.00 +BCB CAD CBD HBD 112.478 3.00 +BCB CGD CBD HBD 108.997 2.84 +BCB CBD CGD O1D 124.250 1.50 +BCB CBD CGD O2D 112.094 1.50 +BCB O1D CGD O2D 123.655 1.75 +BCB CGD O2D CED 116.110 1.50 +BCB O2D CED HED1 109.385 1.50 +BCB O2D CED HED2 109.385 1.50 +BCB O2D CED HED3 109.385 1.50 +BCB HED1 CED HED2 109.526 2.98 +BCB HED1 CED HED3 109.526 2.98 +BCB HED2 CED HED3 109.526 2.98 +BCB O2A C1 C2 109.743 3.00 +BCB O2A C1 H11 109.337 1.50 +BCB O2A C1 H12 109.337 1.50 +BCB C2 C1 H11 109.744 1.70 +BCB C2 C1 H12 109.744 1.70 +BCB H11 C1 H12 108.530 1.50 +BCB C1 C2 C3 126.687 1.50 +BCB C1 C2 H2 116.859 3.00 +BCB C3 C2 H2 116.454 1.50 +BCB C2 C3 C4 123.136 3.00 +BCB C2 C3 C5 121.464 3.00 +BCB C4 C3 C5 115.400 1.50 +BCB C3 C4 H41 109.593 1.50 +BCB C3 C4 H42 109.593 1.50 +BCB C3 C4 H43 109.593 1.50 +BCB H41 C4 H42 109.310 2.16 +BCB H41 C4 H43 109.310 2.16 +BCB H42 C4 H43 109.310 2.16 +BCB C3 C5 C6 113.665 2.18 +BCB C3 C5 H51 108.787 1.50 +BCB C3 C5 H52 108.787 1.50 +BCB C6 C5 H51 108.443 1.50 +BCB C6 C5 H52 108.443 1.50 +BCB H51 C5 H52 107.670 1.50 +BCB C5 C6 C7 113.945 2.56 +BCB C5 C6 H61 108.455 2.25 +BCB C5 C6 H62 108.455 2.25 +BCB C7 C6 H61 108.686 1.50 +BCB C7 C6 H62 108.686 1.50 +BCB H61 C6 H62 107.566 1.82 +BCB C6 C7 C8 113.555 1.50 +BCB C6 C7 H71 108.411 1.50 +BCB C6 C7 H72 108.411 1.50 +BCB C8 C7 H71 108.535 1.50 +BCB C8 C7 H72 108.535 1.50 +BCB H71 C7 H72 107.516 1.50 +BCB C7 C8 C9 111.582 1.50 +BCB C7 C8 C10 112.181 3.00 +BCB C7 C8 H8 106.964 2.50 +BCB C9 C8 C10 111.582 1.50 +BCB C9 C8 H8 108.047 1.59 +BCB C10 C8 H8 106.964 2.50 +BCB C8 C9 H91 109.709 1.50 +BCB C8 C9 H92 109.709 1.50 +BCB C8 C9 H93 109.709 1.50 +BCB H91 C9 H92 109.390 1.50 +BCB H91 C9 H93 109.390 1.50 +BCB H92 C9 H93 109.390 1.50 +BCB C8 C10 C11 113.555 1.50 +BCB C8 C10 H101 108.535 1.50 +BCB C8 C10 H102 108.535 1.50 +BCB C11 C10 H101 108.411 1.50 +BCB C11 C10 H102 108.411 1.50 +BCB H101 C10 H102 107.516 1.50 +BCB C10 C11 C12 114.412 3.00 +BCB C10 C11 H111 108.686 1.50 +BCB C10 C11 H112 108.686 1.50 +BCB C12 C11 H111 108.686 1.50 +BCB C12 C11 H112 108.686 1.50 +BCB H111 C11 H112 107.566 1.82 +BCB C11 C12 C13 113.555 1.50 +BCB C11 C12 H121 108.411 1.50 +BCB C11 C12 H122 108.411 1.50 +BCB C13 C12 H121 108.535 1.50 +BCB C13 C12 H122 108.535 1.50 +BCB H121 C12 H122 107.516 1.50 +BCB C12 C13 C14 111.582 1.50 +BCB C12 C13 C15 112.181 3.00 +BCB C12 C13 H13 106.964 2.50 +BCB C14 C13 C15 111.582 1.50 +BCB C14 C13 H13 108.047 1.59 +BCB C15 C13 H13 106.964 2.50 +BCB C13 C14 H141 109.709 1.50 +BCB C13 C14 H142 109.709 1.50 +BCB C13 C14 H143 109.709 1.50 +BCB H141 C14 H142 109.390 1.50 +BCB H141 C14 H143 109.390 1.50 +BCB H142 C14 H143 109.390 1.50 +BCB C13 C15 C16 113.555 1.50 +BCB C13 C15 H151 108.535 1.50 +BCB C13 C15 H152 108.535 1.50 +BCB C16 C15 H151 108.411 1.50 +BCB C16 C15 H152 108.411 1.50 +BCB H151 C15 H152 107.516 1.50 +BCB C15 C16 C17 114.412 3.00 +BCB C15 C16 H161 108.686 1.50 +BCB C15 C16 H162 108.686 1.50 +BCB C17 C16 H161 108.686 1.50 +BCB C17 C16 H162 108.686 1.50 +BCB H161 C16 H162 107.566 1.82 +BCB C16 C17 C18 115.401 1.50 +BCB C16 C17 H171 108.411 1.50 +BCB C16 C17 H172 108.411 1.50 +BCB C18 C17 H171 108.450 1.50 +BCB C18 C17 H172 108.450 1.50 +BCB H171 C17 H172 107.516 1.50 +BCB C17 C18 C19 111.499 3.00 +BCB C17 C18 C20 111.499 3.00 +BCB C17 C18 H18 107.743 1.50 +BCB C19 C18 C20 110.647 1.82 +BCB C19 C18 H18 107.962 1.81 +BCB C20 C18 H18 107.962 1.81 +BCB C18 C19 H191 109.527 1.50 +BCB C18 C19 H192 109.527 1.50 +BCB C18 C19 H193 109.527 1.50 +BCB H191 C19 H192 109.390 1.50 +BCB H191 C19 H193 109.390 1.50 +BCB H192 C19 H193 109.390 1.50 +BCB C18 C20 H201 109.527 1.50 +BCB C18 C20 H202 109.527 1.50 +BCB C18 C20 H203 109.527 1.50 +BCB H201 C20 H202 109.390 1.50 +BCB H201 C20 H203 109.390 1.50 +BCB H202 C20 H203 109.390 1.50 +BCB NA MG NB 90.0 5.0 +BCB NA MG NC 180.0 5.0 +BCB NA MG ND 90.0 5.0 +BCB NB MG NC 90.0 5.0 +BCB NB MG ND 180.0 5.0 +BCB NC MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -901,91 +908,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BCB sp2_sp2_37 C3D C4D CHA CBD 0.000 5.0 1 -BCB sp2_sp2_40 ND C4D CHA C1A 0.000 5.0 1 -BCB sp2_sp3_35 C1A CHA CBD CGD -60.000 20.0 6 -BCB sp2_sp2_45 C2A C1A CHA CBD 180.000 5.0 2 -BCB sp2_sp2_48 NA C1A CHA C4D 180.000 5.0 2 -BCB sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 -BCB sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 -BCB sp2_sp2_75 CBA CGA O2A C1 180.000 5.0 2 -BCB sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 -BCB const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 -BCB const_77 C3B C4B NB C1B 0.000 0.0 1 -BCB const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 -BCB const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 -BCB const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 -BCB const_12 CMB C2B C3B CAB 0.000 0.0 1 -BCB sp2_sp3_43 C1B C2B CMB HMB1 150.000 20.0 6 -BCB const_13 C2B C3B C4B NB 0.000 0.0 1 -BCB const_16 CAB C3B C4B CHC 0.000 0.0 1 -BCB sp2_sp2_79 C2B C3B CAB CBB 180.000 5.0 2 -BCB sp2_sp2_82 C4B C3B CAB OBB 180.000 5.0 2 -BCB sp2_sp2_53 C2B C1B CHB C4A 180.000 5.0 2 -BCB sp2_sp2_56 NB C1B CHB HHB 180.000 5.0 2 -BCB sp2_sp2_49 C3A C4A CHB C1B 180.000 5.0 2 -BCB sp2_sp2_52 NA C4A CHB HHB 180.000 5.0 2 -BCB sp2_sp3_52 OBB CAB CBB HBB1 180.000 20.0 6 -BCB sp2_sp2_17 C2C C1C NC C4C 0.000 5.0 1 -BCB sp2_sp2_83 C3C C4C NC C1C 0.000 5.0 1 -BCB sp2_sp3_17 CHC C1C C2C CMC -60.000 20.0 6 -BCB sp2_sp3_23 CAC C3C C2C CMC -60.000 20.0 6 -BCB sp3_sp3_40 C1C C2C CMC HMC1 180.000 10.0 3 -BCB sp2_sp2_19 C2C C3C C4C NC 0.000 5.0 1 -BCB sp2_sp2_22 CAC C3C C4C CHD 0.000 5.0 1 -BCB sp2_sp2_85 C2C C3C CAC CBC 180.000 5.0 2 -BCB sp2_sp2_88 C4C C3C CAC HAC1 180.000 5.0 2 -BCB sp2_sp2_57 C3B C4B CHC C1C 180.000 5.0 2 -BCB sp2_sp2_60 NB C4B CHC HHC 180.000 5.0 2 -BCB sp2_sp2_61 C2C C1C CHC C4B 180.000 5.0 2 -BCB sp2_sp2_64 NC C1C CHC HHC 180.000 5.0 2 -BCB sp2_sp3_55 C3C CAC CBC HBC1 0.000 20.0 6 -BCB const_23 C2D C1D ND C4D 0.000 0.0 1 -BCB const_89 C3D C4D ND C1D 0.000 0.0 1 -BCB const_25 ND C1D C2D C3D 0.000 0.0 1 -BCB const_28 CHD C1D C2D CMD 0.000 0.0 1 -BCB const_29 C1D C2D C3D C4D 0.000 0.0 1 -BCB const_32 CMD C2D C3D CAD 0.000 0.0 1 -BCB sp2_sp3_61 C1D C2D CMD HMD1 150.000 20.0 6 -BCB const_33 C2D C3D C4D ND 0.000 0.0 1 -BCB const_36 CAD C3D C4D CHA 0.000 0.0 1 -BCB sp2_sp2_41 C4D C3D CAD CBD 0.000 5.0 1 -BCB sp2_sp2_44 C2D C3D CAD OBD 0.000 5.0 1 -BCB sp2_sp3_29 OBD CAD CBD CGD -60.000 20.0 6 -BCB sp2_sp2_65 C3C C4C CHD C1D 180.000 5.0 2 -BCB sp2_sp2_68 NC C4C CHD HHD 180.000 5.0 2 -BCB sp2_sp2_69 C2D C1D CHD C4C 180.000 5.0 2 -BCB sp2_sp2_72 ND C1D CHD HHD 180.000 5.0 2 -BCB sp2_sp3_67 O1D CGD CBD CHA 0.000 20.0 6 -BCB sp2_sp2_91 CBD CGD O2D CED 180.000 5.0 2 -BCB sp3_sp3_50 HED1 CED O2D CGD -60.000 20.0 3 -BCB sp2_sp3_74 C3 C2 C1 O2A 120.000 20.0 6 -BCB sp2_sp2_93 C1 C2 C3 C5 180.000 5.0 2 -BCB sp2_sp2_96 H2 C2 C3 C4 180.000 5.0 2 -BCB sp2_sp3_79 C2 C3 C4 H41 0.000 20.0 6 -BCB sp2_sp3_86 C2 C3 C5 C6 120.000 20.0 6 -BCB sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 -BCB sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -BCB sp2_sp2_73 C3A C4A NA C1A 0.000 5.0 1 -BCB sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 -BCB sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 -BCB sp3_sp3_80 C7 C8 C9 H91 180.000 10.0 3 -BCB sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 -BCB sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 -BCB sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 -BCB sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 -BCB sp3_sp3_125 C12 C13 C14 H141 180.000 10.0 3 -BCB sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 -BCB sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 -BCB sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 -BCB sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 -BCB sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 -BCB sp3_sp3_170 C17 C18 C19 H191 180.000 10.0 3 -BCB sp3_sp3_182 C17 C18 C20 H201 60.000 10.0 3 -BCB sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 -BCB sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 -BCB sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -BCB sp3_sp3_19 C2A C3A CMA HMA1 180.000 10.0 3 +BCB sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +BCB sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +BCB sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +BCB sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +BCB sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +BCB sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +BCB sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +BCB const_0 CHB C1B NB C4B 180.000 0.0 1 +BCB const_1 CHC C4B NB C1B 180.000 0.0 1 +BCB const_2 CHB C1B C2B CMB 0.000 0.0 1 +BCB const_3 CMB C2B C3B CAB 0.000 0.0 1 +BCB sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +BCB const_4 CAB C3B C4B CHC 0.000 0.0 1 +BCB sp2_sp2_4 C2B C3B CAB OBB 0.000 5.0 2 +BCB sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +BCB sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +BCB sp2_sp3_5 OBB CAB CBB HBB1 180.000 20.0 6 +BCB sp2_sp2_7 CHC C1C NC C4C 180.000 5.0 1 +BCB sp2_sp2_8 CHD C4C NC C1C 180.000 5.0 1 +BCB sp2_sp3_6 CHC C1C C2C CMC -60.000 20.0 6 +BCB sp2_sp3_7 CAC C3C C2C CMC -60.000 20.0 6 +BCB sp3_sp3_2 C1C C2C CMC HMC1 180.000 10.0 3 +BCB sp2_sp2_9 CAC C3C C4C CHD 0.000 5.0 1 +BCB sp2_sp2_10 C2C C3C CAC CBC 180.000 5.0 2 +BCB sp2_sp2_11 NB C4B CHC C1C 0.000 5.0 2 +BCB sp2_sp2_12 NC C1C CHC C4B 0.000 5.0 2 +BCB sp2_sp3_8 C3C CAC CBC HBC1 0.000 20.0 6 +BCB const_5 CHD C1D ND C4D 180.000 0.0 1 +BCB const_6 CHA C4D ND C1D 180.000 0.0 1 +BCB const_7 CHD C1D C2D CMD 0.000 0.0 1 +BCB const_8 CMD C2D C3D C4D 180.000 0.0 1 +BCB sp2_sp3_9 C1D C2D CMD HMD1 150.000 20.0 6 +BCB const_9 C2D C3D C4D CHA 180.000 0.0 1 +BCB sp2_sp2_13 C2D C3D CAD OBD 0.000 5.0 1 +BCB sp2_sp3_10 OBD CAD CBD CGD -60.000 20.0 6 +BCB sp2_sp2_14 NC C4C CHD C1D 0.000 5.0 2 +BCB sp2_sp2_15 ND C1D CHD C4C 0.000 5.0 2 +BCB sp2_sp3_11 O1D CGD CBD CHA 0.000 20.0 6 +BCB sp2_sp2_16 O1D CGD O2D CED 0.000 5.0 2 +BCB sp2_sp3_12 HED1 CED O2D CGD -60.000 20.0 3 +BCB sp2_sp3_13 C3 C2 C1 O2A 120.000 20.0 6 +BCB sp2_sp2_17 C1 C2 C3 C4 0.000 5.0 2 +BCB sp2_sp3_14 C2 C3 C4 H41 0.000 20.0 6 +BCB sp2_sp3_15 C2 C3 C5 C6 120.000 20.0 6 +BCB sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +BCB sp2_sp2_18 CHA C1A NA C4A 180.000 5.0 1 +BCB sp2_sp2_19 CHB C4A NA C1A 180.000 5.0 1 +BCB sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +BCB sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +BCB sp3_sp3_6 C7 C8 C9 H91 180.000 10.0 3 +BCB sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +BCB sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +BCB sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +BCB sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +BCB sp3_sp3_11 C12 C13 C14 H141 180.000 10.0 3 +BCB sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +BCB sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +BCB sp2_sp3_16 CHA C1A C2A CAA -60.000 20.0 6 +BCB sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +BCB sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +BCB sp3_sp3_16 C17 C18 C19 H191 180.000 10.0 3 +BCB sp3_sp3_17 C17 C18 C20 H201 60.000 10.0 3 +BCB sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +BCB sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +BCB sp2_sp3_17 CHB C4A C3A CMA -60.000 20.0 6 +BCB sp3_sp3_20 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1008,6 +996,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BCB plan-19 MG 0.060 +BCB plan-19 NA 0.060 +BCB plan-19 C1A 0.060 +BCB plan-19 C4A 0.060 +BCB plan-20 MG 0.060 +BCB plan-20 NB 0.060 +BCB plan-20 C1B 0.060 +BCB plan-20 C4B 0.060 +BCB plan-21 MG 0.060 +BCB plan-21 NC 0.060 +BCB plan-21 C1C 0.060 +BCB plan-21 C4C 0.060 +BCB plan-22 MG 0.060 +BCB plan-22 ND 0.060 +BCB plan-22 C1D 0.060 +BCB plan-22 C4D 0.060 BCB plan-1 C1B 0.020 BCB plan-1 C2B 0.020 BCB plan-1 C3B 0.020 @@ -1127,14 +1131,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BCB acedrg 287 "dictionary generator" -BCB acedrg_database 12 "data source" -BCB rdkit 2019.09.1 "Chemoinformatics tool" -BCB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BCB servalcat 0.4.62 'optimization tool' +BCB acedrg 311 'dictionary generator' +BCB 'acedrg_database' 12 'data source' +BCB rdkit 2019.09.1 'Chemoinformatics tool' +BCB servalcat 0.4.93 'optimization tool' +BCB metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BCL.cif b/b/BCL.cif index 367de1cd9e..61a9fb46a2 100644 --- a/b/BCL.cif +++ b/b/BCL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BCL BCL "BACTERIOCHLOROPHYLL A" NON-POLYMER 139 65 . data_comp_BCL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,146 +20,146 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BCL MG MG MG MG 2.00 41.371 48.187 23.689 -BCL CHA CHA C CR5 0 38.409 49.534 24.801 -BCL CHB CHB C C1 0 41.563 50.702 21.378 -BCL CHC CHC C C1 0 44.330 46.839 22.643 -BCL CHD CHD C C1 0 41.348 45.820 26.363 -BCL NA NA N NRD5 0 40.084 49.777 23.093 -BCL C1A C1A C CR5 0 38.918 50.211 23.698 -BCL C2A C2A C CH1 0 38.324 51.437 23.014 -BCL C3A C3A C CH1 0 39.123 51.439 21.669 -BCL C4A C4A C CR5 0 40.336 50.605 22.056 -BCL CMA CMA C CH3 0 38.345 50.856 20.484 -BCL CAA CAA C CH2 0 38.354 52.763 23.811 -BCL CBA CBA C CH2 0 39.660 53.130 24.523 -BCL CGA CGA C C 0 39.543 54.423 25.276 -BCL O1A O1A O O 0 39.560 55.523 24.772 -BCL O2A O2A O O 0 39.391 54.219 26.603 -BCL NB NB N NRD5 -1 42.720 48.692 22.184 -BCL C1B C1B C CR5 0 42.710 49.823 21.429 -BCL C2B C2B C CR5 0 43.930 49.949 20.772 -BCL C3B C3B C CR5 0 44.720 48.855 21.125 -BCL C4B C4B C CR5 0 43.952 48.075 21.998 -BCL CMB CMB C CH3 0 44.336 51.059 19.844 -BCL CAB CAB C C 0 46.086 48.534 20.696 -BCL OBB OBB O O 0 47.052 48.914 21.350 -BCL CBB CBB C CH3 0 46.309 47.737 19.449 -BCL NC NC N NRD5 0 42.525 46.532 24.305 -BCL C1C C1C C CR5 0 43.629 46.115 23.618 -BCL C2C C2C C CH1 0 44.037 44.707 24.040 -BCL C3C C3C C CH1 0 43.465 44.643 25.476 -BCL C4C C4C C CR5 0 42.379 45.720 25.411 -BCL CMC CMC C CH3 0 43.551 43.631 23.066 -BCL CAC CAC C CH2 0 44.503 44.784 26.652 -BCL CBC CBC C CH3 0 45.074 46.178 26.916 -BCL ND ND N NRD5 -1 40.178 47.674 25.294 -BCL C1D C1D C CR5 0 40.254 46.751 26.322 -BCL C2D C2D C CR5 0 39.148 46.928 27.178 -BCL C3D C3D C CR55 0 38.392 48.003 26.635 -BCL C4D C4D C CR55 0 39.050 48.433 25.490 -BCL CMD CMD C CH3 0 38.813 46.158 28.413 -BCL CAD CAD C CR5 0 37.195 48.831 26.812 -BCL OBD OBD O O 0 36.384 48.871 27.727 -BCL CBD CBD C CH1 0 37.092 49.753 25.533 -BCL CGD CGD C C 0 35.882 49.314 24.722 -BCL O1D O1D O O 0 35.861 48.337 24.022 -BCL O2D O2D O O 0 34.825 50.118 24.911 -BCL CED CED C CH3 0 34.392 50.934 23.790 -BCL C1 C1 C CH2 0 40.371 54.722 27.549 -BCL C2 C2 C C1 0 41.034 53.588 28.269 -BCL C3 C3 C C 0 42.192 53.583 28.944 -BCL C4 C4 C CH3 0 43.385 54.482 28.697 -BCL C5 C5 C CH2 0 42.319 52.678 30.157 -BCL C6 C6 C CH2 0 42.980 51.321 29.912 -BCL C7 C7 C CH2 0 42.850 50.291 31.078 -BCL C8 C8 C CH1 0 41.975 49.019 30.831 -BCL C9 C9 C CH3 0 42.676 48.004 29.888 -BCL C10 C10 C CH2 0 40.474 49.239 30.435 -BCL C11 C11 C CH2 0 39.480 49.509 31.590 -BCL C12 C12 C CH2 0 38.229 48.601 31.633 -BCL C13 C13 C CH1 0 36.966 49.193 32.347 -BCL C14 C14 C CH3 0 36.667 48.468 33.678 -BCL C15 C15 C CH2 0 35.691 49.292 31.447 -BCL C16 C16 C CH2 0 35.496 50.642 30.734 -BCL C17 C17 C CH2 0 34.204 50.768 29.908 -BCL C18 C18 C CH1 0 33.899 52.166 29.316 -BCL C19 C19 C CH3 0 32.442 52.612 29.561 -BCL C20 C20 C CH3 0 34.269 52.282 27.824 -BCL HHB HHB H H 0 41.641 51.421 20.771 -BCL HHC HHC H H 0 45.150 46.468 22.354 -BCL HHD HHD H H 0 41.373 45.213 27.086 -BCL H2A H2A H H 0 37.365 51.248 22.836 -BCL H3A H3A H H 0 39.405 52.352 21.393 -BCL HMA1 HMA1 H H 0 38.897 50.887 19.681 -BCL HMA2 HMA2 H H 0 37.533 51.375 20.332 -BCL HMA3 HMA3 H H 0 38.104 49.929 20.669 -BCL HAA1 HAA1 H H 0 37.640 52.723 24.488 -BCL HAA2 HAA2 H H 0 38.124 53.498 23.195 -BCL HBA1 HBA1 H H 0 40.380 53.209 23.862 -BCL HBA2 HBA2 H H 0 39.905 52.414 25.148 -BCL HMB1 HMB1 H H 0 45.303 51.151 19.845 -BCL HMB2 HMB2 H H 0 43.938 51.895 20.138 -BCL HMB3 HMB3 H H 0 44.034 50.858 18.944 -BCL HBB1 HBB1 H H 0 45.458 47.509 19.050 -BCL HBB2 HBB2 H H 0 46.789 46.926 19.666 -BCL HBB3 HBB3 H H 0 46.828 48.258 18.821 -BCL H2C H2C H H 0 45.028 44.630 24.047 -BCL H3C H3C H H 0 43.010 43.771 25.612 -BCL HMC1 HMC1 H H 0 43.813 42.749 23.390 -BCL HMC2 HMC2 H H 0 43.946 43.778 22.187 -BCL HMC3 HMC3 H H 0 42.579 43.668 22.989 -BCL HAC1 HAC1 H H 0 45.248 44.177 26.474 -BCL HAC2 HAC2 H H 0 44.069 44.474 27.471 -BCL HBC1 HBC1 H H 0 45.748 46.121 27.619 -BCL HBC2 HBC2 H H 0 44.364 46.781 27.206 -BCL HBC3 HBC3 H H 0 45.486 46.532 26.105 -BCL HMD1 HMD1 H H 0 38.274 46.711 29.004 -BCL HMD2 HMD2 H H 0 39.632 45.902 28.869 -BCL HMD3 HMD3 H H 0 38.313 45.360 28.173 -BCL HBD HBD H H 0 36.999 50.715 25.770 -BCL HED1 HED1 H H 0 35.106 51.541 23.537 -BCL HED2 HED2 H H 0 33.608 51.447 24.048 -BCL HED3 HED3 H H 0 34.169 50.360 23.039 -BCL H11 H11 H H 0 39.920 55.302 28.200 -BCL H12 H12 H H 0 41.042 55.258 27.071 -BCL H2 H2 H H 0 40.494 52.817 28.347 -BCL H41 H41 H H 0 43.299 54.923 27.839 -BCL H42 H42 H H 0 44.200 53.955 28.698 -BCL H43 H43 H H 0 43.437 55.151 29.396 -BCL H51 H51 H H 0 41.426 52.519 30.523 -BCL H52 H52 H H 0 42.831 53.142 30.848 -BCL H61 H61 H H 0 43.935 51.479 29.744 -BCL H62 H62 H H 0 42.600 50.941 29.090 -BCL H71 H71 H H 0 42.486 50.756 31.863 -BCL H72 H72 H H 0 43.757 49.999 31.320 -BCL H8 H8 H H 0 41.950 48.589 31.727 -BCL H91 H91 H H 0 42.157 47.182 29.843 -BCL H92 H92 H H 0 43.565 47.800 30.225 -BCL H93 H93 H H 0 42.750 48.383 28.996 -BCL H101 H101 H H 0 40.165 48.448 29.942 -BCL H102 H102 H H 0 40.419 49.996 29.812 -BCL H111 H111 H H 0 39.189 50.445 31.519 -BCL H112 H112 H H 0 39.948 49.423 32.449 -BCL H121 H121 H H 0 38.483 47.762 32.078 -BCL H122 H122 H H 0 37.987 48.369 30.710 -BCL H13 H13 H H 0 37.190 50.131 32.587 -BCL H141 H141 H H 0 35.916 48.894 34.126 -BCL H142 H142 H H 0 37.447 48.509 34.258 -BCL H143 H143 H H 0 36.448 47.537 33.502 -BCL H151 H151 H H 0 34.895 49.126 31.999 -BCL H152 H152 H H 0 35.721 48.586 30.766 -BCL H161 H161 H H 0 36.262 50.795 30.138 -BCL H162 H162 H H 0 35.504 51.356 31.410 -BCL H171 H171 H H 0 33.453 50.498 30.482 -BCL H172 H172 H H 0 34.249 50.115 29.174 -BCL H18 H18 H H 0 34.470 52.822 29.796 -BCL H191 H191 H H 0 32.308 53.509 29.209 -BCL H192 H192 H H 0 32.259 52.614 30.516 -BCL H193 H193 H H 0 31.832 51.997 29.118 -BCL H201 H201 H H 0 33.735 51.657 27.304 -BCL H202 H202 H H 0 35.212 52.074 27.706 -BCL H203 H203 H H 0 34.101 53.188 27.511 +BCL MG MG MG MG 2.00 41.780 47.927 22.593 +BCL CHA CHA C CR5 0 38.458 48.958 22.456 +BCL CHB CHB C C1 0 42.603 50.599 20.639 +BCL CHC CHC C C1 0 45.060 47.013 22.925 +BCL CHD CHD C C1 0 40.838 45.109 24.516 +BCL NA NA N NRD5 1 40.669 49.514 21.673 +BCL C1A C1A C CR5 0 39.322 49.818 21.788 +BCL C2A C2A C CH1 0 38.983 51.177 21.190 +BCL C3A C3A C CH1 0 40.197 51.366 20.223 +BCL C4A C4A C CR5 0 41.228 50.450 20.875 +BCL CMA CMA C CH3 0 39.894 50.996 18.766 +BCL CAA CAA C CH2 0 38.749 52.328 22.199 +BCL CBA CBA C CH2 0 39.623 52.348 23.460 +BCL CGA CGA C C 0 39.471 53.561 24.340 +BCL O1A O1A O O 0 38.489 54.274 24.387 +BCL O2A O2A O O 0 40.578 53.747 25.100 +BCL NB NB N NRD5 -1 43.593 48.702 21.859 +BCL C1B C1B C CR5 0 43.733 49.842 21.138 +BCL C2B C2B C CR5 0 45.086 50.143 20.994 +BCL C3B C3B C CR5 0 45.841 49.166 21.694 +BCL C4B C4B C CR5 0 44.869 48.246 22.177 +BCL CMB CMB C CH3 0 45.635 51.364 20.307 +BCL CAB CAB C C 0 47.295 48.958 21.822 +BCL OBB OBB O O 0 47.781 48.498 22.852 +BCL CBB CBB C CH3 0 48.218 49.140 20.648 +BCL NC NC N NRD5 1 42.766 46.312 23.525 +BCL C1C C1C C CR5 0 44.118 46.125 23.472 +BCL C2C C2C C CH1 0 44.534 44.767 24.042 +BCL C3C C3C C CH1 0 43.266 44.325 24.811 +BCL C4C C4C C CR5 0 42.210 45.284 24.256 +BCL CMC CMC C CH3 0 45.039 43.788 22.975 +BCL CAC CAC C CH2 0 43.385 44.272 26.381 +BCL CBC CBC C CH3 0 43.459 45.610 27.117 +BCL ND ND N NRD5 -1 40.040 47.115 23.362 +BCL C1D C1D C CR5 0 39.775 45.991 24.125 +BCL C2D C2D C CR5 0 38.392 45.949 24.415 +BCL C3D C3D C CR55 0 37.818 47.082 23.781 +BCL C4D C4D C CR55 0 38.850 47.757 23.153 +BCL CMD CMD C CH3 0 37.643 44.931 25.211 +BCL CAD CAD C CR5 0 36.573 47.819 23.536 +BCL OBD OBD O O 0 35.433 47.601 23.922 +BCL CBD CBD C CH1 0 36.945 49.040 22.605 +BCL CGD CGD C C 0 36.219 48.889 21.279 +BCL O1D O1D O O 0 36.241 47.882 20.620 +BCL O2D O2D O O 0 35.571 50.019 20.940 +BCL CED CED C CH3 0 34.848 50.050 19.682 +BCL C1 C1 C CH2 0 40.767 54.789 26.098 +BCL C2 C2 C C1 0 40.676 54.194 27.473 +BCL C3 C3 C C 0 41.633 53.645 28.240 +BCL C4 C4 C CH3 0 43.096 53.464 27.891 +BCL C5 C5 C CH2 0 41.256 53.139 29.623 +BCL C6 C6 C CH2 0 40.802 51.671 29.682 +BCL C7 C7 C CH2 0 41.343 50.833 30.871 +BCL C8 C8 C CH1 0 40.926 49.327 30.945 +BCL C9 C9 C CH3 0 41.472 48.485 29.758 +BCL C10 C10 C CH2 0 39.422 49.022 31.230 +BCL C11 C11 C CH2 0 39.013 49.045 32.715 +BCL C12 C12 C CH2 0 37.550 48.646 32.991 +BCL C13 C13 C CH1 0 37.007 48.998 34.413 +BCL C14 C14 C CH3 0 37.178 47.828 35.410 +BCL C15 C15 C CH2 0 35.552 49.558 34.415 +BCL C16 C16 C CH2 0 35.448 51.089 34.303 +BCL C17 C17 C CH2 0 34.022 51.664 34.331 +BCL C18 C18 C CH1 0 33.909 53.208 34.411 +BCL C19 C19 C CH3 0 32.982 53.680 35.550 +BCL C20 C20 C CH3 0 33.509 53.852 33.068 +BCL HHB HHB H H 0 42.838 51.290 20.042 +BCL HHC HHC H H 0 45.964 46.775 23.046 +BCL HHD HHD H H 0 40.590 44.332 24.992 +BCL H2A H2A H H 0 38.142 51.091 20.667 +BCL H3A H3A H H 0 40.530 52.303 20.207 +BCL HMA1 HMA1 H H 0 40.688 51.136 18.219 +BCL HMA2 HMA2 H H 0 39.170 51.555 18.425 +BCL HMA3 HMA3 H H 0 39.630 50.058 18.709 +BCL HAA1 HAA1 H H 0 37.806 52.290 22.483 +BCL HAA2 HAA2 H H 0 38.871 53.185 21.726 +BCL HBA1 HBA1 H H 0 40.565 52.276 23.190 +BCL HBA2 HBA2 H H 0 39.415 51.554 23.997 +BCL HMB1 HMB1 H H 0 46.487 51.607 20.703 +BCL HMB2 HMB2 H H 0 45.020 52.108 20.409 +BCL HMB3 HMB3 H H 0 45.760 51.178 19.362 +BCL HBB1 HBB1 H H 0 47.707 49.113 19.828 +BCL HBB2 HBB2 H H 0 48.876 48.431 20.641 +BCL HBB3 HBB3 H H 0 48.666 49.993 20.719 +BCL H2C H2C H H 0 45.300 44.894 24.663 +BCL H3C H3C H H 0 43.005 43.411 24.523 +BCL HMC1 HMC1 H H 0 45.257 42.931 23.387 +BCL HMC2 HMC2 H H 0 45.840 44.148 22.550 +BCL HMC3 HMC3 H H 0 44.351 43.653 22.297 +BCL HAC1 HAC1 H H 0 44.183 43.754 26.607 +BCL HAC2 HAC2 H H 0 42.614 43.779 26.722 +BCL HBC1 HBC1 H H 0 43.568 45.444 28.073 +BCL HBC2 HBC2 H H 0 42.636 46.116 26.977 +BCL HBC3 HBC3 H H 0 44.217 46.133 26.796 +BCL HMD1 HMD1 H H 0 36.867 45.347 25.622 +BCL HMD2 HMD2 H H 0 38.221 44.570 25.904 +BCL HMD3 HMD3 H H 0 37.352 44.211 24.626 +BCL HBD HBD H H 0 36.700 49.910 23.023 +BCL HED1 HED1 H H 0 35.465 49.882 18.951 +BCL HED2 HED2 H H 0 34.440 50.924 19.567 +BCL HED3 HED3 H H 0 34.158 49.368 19.689 +BCL H11 H11 H H 0 40.078 55.479 25.993 +BCL H12 H12 H H 0 41.644 55.209 25.967 +BCL H2 H2 H H 0 39.802 54.214 27.831 +BCL H41 H41 H H 0 43.274 53.783 26.996 +BCL H42 H42 H H 0 43.330 52.524 27.942 +BCL H43 H43 H H 0 43.645 53.962 28.517 +BCL H51 H51 H H 0 40.532 53.692 29.978 +BCL H52 H52 H H 0 42.021 53.255 30.223 +BCL H61 H61 H H 0 41.069 51.240 28.842 +BCL H62 H62 H H 0 39.821 51.663 29.715 +BCL H71 H71 H H 0 41.052 51.268 31.702 +BCL H72 H72 H H 0 42.324 50.878 30.852 +BCL H8 H8 H H 0 41.408 49.007 31.754 +BCL H91 H91 H H 0 41.313 47.540 29.925 +BCL H92 H92 H H 0 42.428 48.634 29.661 +BCL H93 H93 H H 0 41.021 48.743 28.937 +BCL H101 H101 H H 0 39.201 48.135 30.869 +BCL H102 H102 H H 0 38.867 49.675 30.750 +BCL H111 H111 H H 0 39.169 49.951 33.064 +BCL H112 H112 H H 0 39.601 48.434 33.213 +BCL H121 H121 H H 0 37.466 47.677 32.847 +BCL H122 H122 H H 0 36.983 49.086 32.320 +BCL H13 H13 H H 0 37.575 49.741 34.753 +BCL H141 H141 H H 0 36.884 48.104 36.295 +BCL H142 H142 H H 0 38.114 47.567 35.453 +BCL H143 H143 H H 0 36.646 47.069 35.118 +BCL H151 H151 H H 0 35.102 49.283 35.244 +BCL H152 H152 H H 0 35.054 49.158 33.668 +BCL H161 H161 H H 0 35.879 51.372 33.466 +BCL H162 H162 H H 0 35.959 51.489 35.042 +BCL H171 H171 H H 0 33.554 51.272 35.102 +BCL H172 H172 H H 0 33.555 51.351 33.525 +BCL H18 H18 H H 0 34.811 53.560 34.629 +BCL H191 H191 H H 0 32.973 54.652 35.587 +BCL H192 H192 H H 0 33.306 53.331 36.398 +BCL H193 H193 H H 0 32.078 53.355 35.393 +BCL H201 H201 H H 0 32.627 53.539 32.803 +BCL H202 H202 H H 0 34.155 53.606 32.384 +BCL H203 H203 H H 0 33.495 54.821 33.159 loop_ _chem_comp_tree.comp_id @@ -472,10 +471,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BCL MG NA SING n 2.08 0.04 2.08 0.04 -BCL MG NB SING n 2.08 0.04 2.08 0.04 -BCL MG NC SING n 2.08 0.04 2.08 0.04 -BCL MG ND SING n 2.08 0.04 2.08 0.04 +BCL MG NA SINGLE n 2.08 0.04 2.08 0.04 +BCL MG NB SINGLE n 2.08 0.04 2.08 0.04 +BCL MG NC SINGLE n 2.08 0.04 2.08 0.04 +BCL MG ND SINGLE n 2.08 0.04 2.08 0.04 BCL CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 BCL CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 BCL CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 @@ -628,282 +627,290 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BCL C1A CHA C4D 128.223 3.00 -BCL C1A CHA CBD 126.054 1.50 -BCL C4D CHA CBD 105.724 1.50 -BCL C4A CHB C1B 126.280 3.00 -BCL C4A CHB HHB 116.721 1.50 -BCL C1B CHB HHB 116.999 3.00 -BCL C4B CHC C1C 126.280 3.00 -BCL C4B CHC HHC 116.999 3.00 -BCL C1C CHC HHC 116.721 1.50 -BCL C4C CHD C1D 126.280 3.00 -BCL C4C CHD HHD 116.721 1.50 -BCL C1D CHD HHD 116.999 3.00 -BCL C1A NA C4A 108.091 1.50 -BCL CHA C1A NA 120.852 1.50 -BCL CHA C1A C2A 125.976 1.50 -BCL NA C1A C2A 113.172 1.50 -BCL C1A C2A C3A 101.706 1.50 -BCL C1A C2A CAA 112.476 3.00 -BCL C1A C2A H2A 110.823 3.00 -BCL C3A C2A CAA 112.326 3.00 -BCL C3A C2A H2A 110.493 3.00 -BCL CAA C2A H2A 108.352 2.14 -BCL C2A C3A C4A 101.953 1.50 -BCL C2A C3A CMA 112.414 1.50 -BCL C2A C3A H3A 110.907 3.00 -BCL C4A C3A CMA 112.951 1.50 -BCL C4A C3A H3A 110.632 3.00 -BCL CMA C3A H3A 106.927 3.00 -BCL CHB C4A NA 124.242 1.50 -BCL CHB C4A C3A 122.183 2.05 -BCL NA C4A C3A 113.574 1.50 -BCL C3A CMA HMA1 109.886 1.50 -BCL C3A CMA HMA2 109.886 1.50 -BCL C3A CMA HMA3 109.886 1.50 -BCL HMA1 CMA HMA2 109.374 2.18 -BCL HMA1 CMA HMA3 109.374 2.18 -BCL HMA2 CMA HMA3 109.374 2.18 -BCL C2A CAA CBA 114.776 1.50 -BCL C2A CAA HAA1 108.647 1.50 -BCL C2A CAA HAA2 108.647 1.50 -BCL CBA CAA HAA1 108.901 1.50 -BCL CBA CAA HAA2 108.901 1.50 -BCL HAA1 CAA HAA2 107.711 1.50 -BCL CAA CBA CGA 112.753 3.00 -BCL CAA CBA HBA1 108.907 1.50 -BCL CAA CBA HBA2 108.907 1.50 -BCL CGA CBA HBA1 108.908 1.50 -BCL CGA CBA HBA2 108.908 1.50 -BCL HBA1 CBA HBA2 107.539 1.50 -BCL CBA CGA O1A 125.336 1.50 -BCL CBA CGA O2A 111.652 1.50 -BCL O1A CGA O2A 123.012 1.56 -BCL CGA O2A C1 116.186 3.00 -BCL C1B NB C4B 105.796 3.00 -BCL CHB C1B NB 122.477 3.00 -BCL CHB C1B C2B 128.232 3.00 -BCL NB C1B C2B 109.291 1.50 -BCL C1B C2B C3B 108.186 3.00 -BCL C1B C2B CMB 125.622 1.50 -BCL C3B C2B CMB 126.192 1.55 -BCL C2B C3B C4B 107.432 3.00 -BCL C2B C3B CAB 128.774 3.00 -BCL C4B C3B CAB 123.794 3.00 -BCL CHC C4B NB 121.757 3.00 -BCL CHC C4B C3B 128.949 3.00 -BCL NB C4B C3B 109.294 2.29 -BCL C2B CMB HMB1 109.572 1.50 -BCL C2B CMB HMB2 109.572 1.50 -BCL C2B CMB HMB3 109.572 1.50 -BCL HMB1 CMB HMB2 109.322 1.87 -BCL HMB1 CMB HMB3 109.322 1.87 -BCL HMB2 CMB HMB3 109.322 1.87 -BCL C3B CAB OBB 120.779 1.85 -BCL C3B CAB CBB 119.704 1.52 -BCL OBB CAB CBB 119.517 1.72 -BCL CAB CBB HBB1 109.479 1.50 -BCL CAB CBB HBB2 109.479 1.50 -BCL CAB CBB HBB3 109.479 1.50 -BCL HBB1 CBB HBB2 109.388 2.41 -BCL HBB1 CBB HBB3 109.388 2.41 -BCL HBB2 CBB HBB3 109.388 2.41 -BCL C1C NC C4C 108.742 1.50 -BCL CHC C1C NC 125.593 3.00 -BCL CHC C1C C2C 121.744 2.05 -BCL NC C1C C2C 112.663 1.78 -BCL C1C C2C C3C 102.545 1.50 -BCL C1C C2C CMC 112.951 1.50 -BCL C1C C2C H2C 110.632 3.00 -BCL C3C C2C CMC 114.019 3.00 -BCL C3C C2C H2C 109.899 3.00 -BCL CMC C2C H2C 106.927 3.00 -BCL C2C C3C C4C 102.545 1.50 -BCL C2C C3C CAC 112.961 3.00 -BCL C2C C3C H3C 109.899 3.00 -BCL C4C C3C CAC 111.549 3.00 -BCL C4C C3C H3C 111.033 3.00 -BCL CAC C3C H3C 108.400 2.05 -BCL CHD C4C NC 125.472 3.00 -BCL CHD C4C C3C 121.986 2.63 -BCL NC C4C C3C 112.542 1.78 -BCL C2C CMC HMC1 109.886 1.50 -BCL C2C CMC HMC2 109.886 1.50 -BCL C2C CMC HMC3 109.886 1.50 -BCL HMC1 CMC HMC2 109.374 2.18 -BCL HMC1 CMC HMC3 109.374 2.18 -BCL HMC2 CMC HMC3 109.374 2.18 -BCL C3C CAC CBC 113.110 2.02 -BCL C3C CAC HAC1 108.658 1.50 -BCL C3C CAC HAC2 108.658 1.50 -BCL CBC CAC HAC1 108.987 1.50 -BCL CBC CAC HAC2 108.987 1.50 -BCL HAC1 CAC HAC2 107.939 1.50 -BCL CAC CBC HBC1 109.934 3.00 -BCL CAC CBC HBC2 109.934 3.00 -BCL CAC CBC HBC3 109.934 3.00 -BCL HBC1 CBC HBC2 109.357 2.19 -BCL HBC1 CBC HBC3 109.357 2.19 -BCL HBC2 CBC HBC3 109.357 2.19 -BCL C1D ND C4D 106.332 3.00 -BCL CHD C1D ND 122.578 3.00 -BCL CHD C1D C2D 128.332 3.00 -BCL ND C1D C2D 109.090 1.50 -BCL C1D C2D C3D 107.688 3.00 -BCL C1D C2D CMD 126.278 3.00 -BCL C3D C2D CMD 126.034 2.54 -BCL C2D C3D C4D 108.166 3.00 -BCL C2D C3D CAD 143.238 2.44 -BCL C4D C3D CAD 108.596 3.00 -BCL CHA C4D ND 138.344 3.00 -BCL CHA C4D C3D 112.932 3.00 -BCL ND C4D C3D 108.723 3.00 -BCL C2D CMD HMD1 109.553 1.50 -BCL C2D CMD HMD2 109.553 1.50 -BCL C2D CMD HMD3 109.553 1.50 -BCL HMD1 CMD HMD2 109.464 1.50 -BCL HMD1 CMD HMD3 109.464 1.50 -BCL HMD2 CMD HMD3 109.464 1.50 -BCL C3D CAD OBD 130.496 1.50 -BCL C3D CAD CBD 106.575 1.50 -BCL OBD CAD CBD 122.928 1.50 -BCL CHA CBD CAD 104.366 1.50 -BCL CHA CBD CGD 112.379 1.50 -BCL CHA CBD HBD 109.659 1.50 -BCL CAD CBD CGD 108.936 3.00 -BCL CAD CBD HBD 112.478 3.00 -BCL CGD CBD HBD 108.997 2.84 -BCL CBD CGD O1D 124.250 1.50 -BCL CBD CGD O2D 112.094 1.50 -BCL O1D CGD O2D 123.655 1.75 -BCL CGD O2D CED 116.110 1.50 -BCL O2D CED HED1 109.385 1.50 -BCL O2D CED HED2 109.385 1.50 -BCL O2D CED HED3 109.385 1.50 -BCL HED1 CED HED2 109.526 2.98 -BCL HED1 CED HED3 109.526 2.98 -BCL HED2 CED HED3 109.526 2.98 -BCL O2A C1 C2 109.743 3.00 -BCL O2A C1 H11 109.337 1.50 -BCL O2A C1 H12 109.337 1.50 -BCL C2 C1 H11 109.744 1.70 -BCL C2 C1 H12 109.744 1.70 -BCL H11 C1 H12 108.530 1.50 -BCL C1 C2 C3 126.687 1.50 -BCL C1 C2 H2 116.859 3.00 -BCL C3 C2 H2 116.454 1.50 -BCL C2 C3 C4 123.136 3.00 -BCL C2 C3 C5 121.464 3.00 -BCL C4 C3 C5 115.400 1.50 -BCL C3 C4 H41 109.593 1.50 -BCL C3 C4 H42 109.593 1.50 -BCL C3 C4 H43 109.593 1.50 -BCL H41 C4 H42 109.310 2.16 -BCL H41 C4 H43 109.310 2.16 -BCL H42 C4 H43 109.310 2.16 -BCL C3 C5 C6 113.665 2.18 -BCL C3 C5 H51 108.787 1.50 -BCL C3 C5 H52 108.787 1.50 -BCL C6 C5 H51 108.443 1.50 -BCL C6 C5 H52 108.443 1.50 -BCL H51 C5 H52 107.670 1.50 -BCL C5 C6 C7 113.945 2.56 -BCL C5 C6 H61 108.455 2.25 -BCL C5 C6 H62 108.455 2.25 -BCL C7 C6 H61 108.686 1.50 -BCL C7 C6 H62 108.686 1.50 -BCL H61 C6 H62 107.566 1.82 -BCL C6 C7 C8 113.555 1.50 -BCL C6 C7 H71 108.411 1.50 -BCL C6 C7 H72 108.411 1.50 -BCL C8 C7 H71 108.535 1.50 -BCL C8 C7 H72 108.535 1.50 -BCL H71 C7 H72 107.516 1.50 -BCL C7 C8 C9 111.582 1.50 -BCL C7 C8 C10 112.181 3.00 -BCL C7 C8 H8 106.964 2.50 -BCL C9 C8 C10 111.582 1.50 -BCL C9 C8 H8 108.047 1.59 -BCL C10 C8 H8 106.964 2.50 -BCL C8 C9 H91 109.709 1.50 -BCL C8 C9 H92 109.709 1.50 -BCL C8 C9 H93 109.709 1.50 -BCL H91 C9 H92 109.390 1.50 -BCL H91 C9 H93 109.390 1.50 -BCL H92 C9 H93 109.390 1.50 -BCL C8 C10 C11 113.555 1.50 -BCL C8 C10 H101 108.535 1.50 -BCL C8 C10 H102 108.535 1.50 -BCL C11 C10 H101 108.411 1.50 -BCL C11 C10 H102 108.411 1.50 -BCL H101 C10 H102 107.516 1.50 -BCL C10 C11 C12 114.412 3.00 -BCL C10 C11 H111 108.686 1.50 -BCL C10 C11 H112 108.686 1.50 -BCL C12 C11 H111 108.686 1.50 -BCL C12 C11 H112 108.686 1.50 -BCL H111 C11 H112 107.566 1.82 -BCL C11 C12 C13 113.555 1.50 -BCL C11 C12 H121 108.411 1.50 -BCL C11 C12 H122 108.411 1.50 -BCL C13 C12 H121 108.535 1.50 -BCL C13 C12 H122 108.535 1.50 -BCL H121 C12 H122 107.516 1.50 -BCL C12 C13 C14 111.582 1.50 -BCL C12 C13 C15 112.181 3.00 -BCL C12 C13 H13 106.964 2.50 -BCL C14 C13 C15 111.582 1.50 -BCL C14 C13 H13 108.047 1.59 -BCL C15 C13 H13 106.964 2.50 -BCL C13 C14 H141 109.709 1.50 -BCL C13 C14 H142 109.709 1.50 -BCL C13 C14 H143 109.709 1.50 -BCL H141 C14 H142 109.390 1.50 -BCL H141 C14 H143 109.390 1.50 -BCL H142 C14 H143 109.390 1.50 -BCL C13 C15 C16 113.555 1.50 -BCL C13 C15 H151 108.535 1.50 -BCL C13 C15 H152 108.535 1.50 -BCL C16 C15 H151 108.411 1.50 -BCL C16 C15 H152 108.411 1.50 -BCL H151 C15 H152 107.516 1.50 -BCL C15 C16 C17 114.412 3.00 -BCL C15 C16 H161 108.686 1.50 -BCL C15 C16 H162 108.686 1.50 -BCL C17 C16 H161 108.686 1.50 -BCL C17 C16 H162 108.686 1.50 -BCL H161 C16 H162 107.566 1.82 -BCL C16 C17 C18 115.401 1.50 -BCL C16 C17 H171 108.411 1.50 -BCL C16 C17 H172 108.411 1.50 -BCL C18 C17 H171 108.450 1.50 -BCL C18 C17 H172 108.450 1.50 -BCL H171 C17 H172 107.516 1.50 -BCL C17 C18 C19 111.499 3.00 -BCL C17 C18 C20 111.499 3.00 -BCL C17 C18 H18 107.743 1.50 -BCL C19 C18 C20 110.647 1.82 -BCL C19 C18 H18 107.962 1.81 -BCL C20 C18 H18 107.962 1.81 -BCL C18 C19 H191 109.527 1.50 -BCL C18 C19 H192 109.527 1.50 -BCL C18 C19 H193 109.527 1.50 -BCL H191 C19 H192 109.390 1.50 -BCL H191 C19 H193 109.390 1.50 -BCL H192 C19 H193 109.390 1.50 -BCL C18 C20 H201 109.527 1.50 -BCL C18 C20 H202 109.527 1.50 -BCL C18 C20 H203 109.527 1.50 -BCL H201 C20 H202 109.390 1.50 -BCL H201 C20 H203 109.390 1.50 -BCL H202 C20 H203 109.390 1.50 -BCL NA MG NB 90.0 5.0 -BCL NA MG NC 180.0 5.0 -BCL NA MG ND 90.0 5.0 -BCL NB MG NC 90.0 5.0 -BCL NB MG ND 180.0 5.0 -BCL NC MG ND 90.0 5.0 +BCL MG NA C1A 125.9545 5.0 +BCL MG NA C4A 125.9545 5.0 +BCL MG NB C1B 127.1020 5.0 +BCL MG NB C4B 127.1020 5.0 +BCL MG NC C1C 125.6290 5.0 +BCL MG NC C4C 125.6290 5.0 +BCL MG ND C1D 126.8340 5.0 +BCL MG ND C4D 126.8340 5.0 +BCL C1A CHA C4D 128.223 3.00 +BCL C1A CHA CBD 126.054 1.50 +BCL C4D CHA CBD 105.724 1.50 +BCL C4A CHB C1B 126.280 3.00 +BCL C4A CHB HHB 116.721 1.50 +BCL C1B CHB HHB 116.999 3.00 +BCL C4B CHC C1C 126.280 3.00 +BCL C4B CHC HHC 116.999 3.00 +BCL C1C CHC HHC 116.721 1.50 +BCL C4C CHD C1D 126.280 3.00 +BCL C4C CHD HHD 116.721 1.50 +BCL C1D CHD HHD 116.999 3.00 +BCL C1A NA C4A 108.091 1.50 +BCL CHA C1A NA 120.852 1.50 +BCL CHA C1A C2A 125.976 1.50 +BCL NA C1A C2A 113.172 1.50 +BCL C1A C2A C3A 101.706 1.50 +BCL C1A C2A CAA 112.476 3.00 +BCL C1A C2A H2A 110.823 3.00 +BCL C3A C2A CAA 112.326 3.00 +BCL C3A C2A H2A 110.493 3.00 +BCL CAA C2A H2A 108.352 2.14 +BCL C2A C3A C4A 101.953 1.50 +BCL C2A C3A CMA 112.414 1.50 +BCL C2A C3A H3A 110.907 3.00 +BCL C4A C3A CMA 112.951 1.50 +BCL C4A C3A H3A 110.632 3.00 +BCL CMA C3A H3A 106.927 3.00 +BCL CHB C4A NA 124.242 1.50 +BCL CHB C4A C3A 122.183 2.05 +BCL NA C4A C3A 113.574 1.50 +BCL C3A CMA HMA1 109.886 1.50 +BCL C3A CMA HMA2 109.886 1.50 +BCL C3A CMA HMA3 109.886 1.50 +BCL HMA1 CMA HMA2 109.374 2.18 +BCL HMA1 CMA HMA3 109.374 2.18 +BCL HMA2 CMA HMA3 109.374 2.18 +BCL C2A CAA CBA 114.776 1.50 +BCL C2A CAA HAA1 108.647 1.50 +BCL C2A CAA HAA2 108.647 1.50 +BCL CBA CAA HAA1 108.901 1.50 +BCL CBA CAA HAA2 108.901 1.50 +BCL HAA1 CAA HAA2 107.711 1.50 +BCL CAA CBA CGA 112.753 3.00 +BCL CAA CBA HBA1 108.907 1.50 +BCL CAA CBA HBA2 108.907 1.50 +BCL CGA CBA HBA1 108.908 1.50 +BCL CGA CBA HBA2 108.908 1.50 +BCL HBA1 CBA HBA2 107.539 1.50 +BCL CBA CGA O1A 125.336 1.50 +BCL CBA CGA O2A 111.652 1.50 +BCL O1A CGA O2A 123.012 1.56 +BCL CGA O2A C1 116.186 3.00 +BCL C1B NB C4B 105.796 3.00 +BCL CHB C1B NB 122.477 3.00 +BCL CHB C1B C2B 128.232 3.00 +BCL NB C1B C2B 109.291 1.50 +BCL C1B C2B C3B 108.186 3.00 +BCL C1B C2B CMB 125.622 1.50 +BCL C3B C2B CMB 126.192 1.55 +BCL C2B C3B C4B 107.432 3.00 +BCL C2B C3B CAB 128.774 3.00 +BCL C4B C3B CAB 123.794 3.00 +BCL CHC C4B NB 121.757 3.00 +BCL CHC C4B C3B 128.949 3.00 +BCL NB C4B C3B 109.294 2.29 +BCL C2B CMB HMB1 109.572 1.50 +BCL C2B CMB HMB2 109.572 1.50 +BCL C2B CMB HMB3 109.572 1.50 +BCL HMB1 CMB HMB2 109.322 1.87 +BCL HMB1 CMB HMB3 109.322 1.87 +BCL HMB2 CMB HMB3 109.322 1.87 +BCL C3B CAB OBB 120.779 1.85 +BCL C3B CAB CBB 119.704 1.52 +BCL OBB CAB CBB 119.517 1.72 +BCL CAB CBB HBB1 109.479 1.50 +BCL CAB CBB HBB2 109.479 1.50 +BCL CAB CBB HBB3 109.479 1.50 +BCL HBB1 CBB HBB2 109.388 2.41 +BCL HBB1 CBB HBB3 109.388 2.41 +BCL HBB2 CBB HBB3 109.388 2.41 +BCL C1C NC C4C 108.742 1.50 +BCL CHC C1C NC 125.593 3.00 +BCL CHC C1C C2C 121.744 2.05 +BCL NC C1C C2C 112.663 1.78 +BCL C1C C2C C3C 102.545 1.50 +BCL C1C C2C CMC 112.951 1.50 +BCL C1C C2C H2C 110.632 3.00 +BCL C3C C2C CMC 114.019 3.00 +BCL C3C C2C H2C 109.899 3.00 +BCL CMC C2C H2C 106.927 3.00 +BCL C2C C3C C4C 102.545 1.50 +BCL C2C C3C CAC 112.961 3.00 +BCL C2C C3C H3C 109.899 3.00 +BCL C4C C3C CAC 111.549 3.00 +BCL C4C C3C H3C 111.033 3.00 +BCL CAC C3C H3C 108.400 2.05 +BCL CHD C4C NC 125.472 3.00 +BCL CHD C4C C3C 121.986 2.63 +BCL NC C4C C3C 112.542 1.78 +BCL C2C CMC HMC1 109.886 1.50 +BCL C2C CMC HMC2 109.886 1.50 +BCL C2C CMC HMC3 109.886 1.50 +BCL HMC1 CMC HMC2 109.374 2.18 +BCL HMC1 CMC HMC3 109.374 2.18 +BCL HMC2 CMC HMC3 109.374 2.18 +BCL C3C CAC CBC 113.110 2.02 +BCL C3C CAC HAC1 108.658 1.50 +BCL C3C CAC HAC2 108.658 1.50 +BCL CBC CAC HAC1 108.987 1.50 +BCL CBC CAC HAC2 108.987 1.50 +BCL HAC1 CAC HAC2 107.939 1.50 +BCL CAC CBC HBC1 109.934 3.00 +BCL CAC CBC HBC2 109.934 3.00 +BCL CAC CBC HBC3 109.934 3.00 +BCL HBC1 CBC HBC2 109.357 2.19 +BCL HBC1 CBC HBC3 109.357 2.19 +BCL HBC2 CBC HBC3 109.357 2.19 +BCL C1D ND C4D 106.332 3.00 +BCL CHD C1D ND 122.578 3.00 +BCL CHD C1D C2D 128.332 3.00 +BCL ND C1D C2D 109.090 1.50 +BCL C1D C2D C3D 107.688 3.00 +BCL C1D C2D CMD 126.278 3.00 +BCL C3D C2D CMD 126.034 2.54 +BCL C2D C3D C4D 108.166 3.00 +BCL C2D C3D CAD 143.238 2.44 +BCL C4D C3D CAD 108.596 3.00 +BCL CHA C4D ND 138.344 3.00 +BCL CHA C4D C3D 112.932 3.00 +BCL ND C4D C3D 108.723 3.00 +BCL C2D CMD HMD1 109.553 1.50 +BCL C2D CMD HMD2 109.553 1.50 +BCL C2D CMD HMD3 109.553 1.50 +BCL HMD1 CMD HMD2 109.464 1.50 +BCL HMD1 CMD HMD3 109.464 1.50 +BCL HMD2 CMD HMD3 109.464 1.50 +BCL C3D CAD OBD 130.496 1.50 +BCL C3D CAD CBD 106.575 1.50 +BCL OBD CAD CBD 122.928 1.50 +BCL CHA CBD CAD 104.366 1.50 +BCL CHA CBD CGD 112.379 1.50 +BCL CHA CBD HBD 109.659 1.50 +BCL CAD CBD CGD 108.936 3.00 +BCL CAD CBD HBD 112.478 3.00 +BCL CGD CBD HBD 108.997 2.84 +BCL CBD CGD O1D 124.250 1.50 +BCL CBD CGD O2D 112.094 1.50 +BCL O1D CGD O2D 123.655 1.75 +BCL CGD O2D CED 116.110 1.50 +BCL O2D CED HED1 109.385 1.50 +BCL O2D CED HED2 109.385 1.50 +BCL O2D CED HED3 109.385 1.50 +BCL HED1 CED HED2 109.526 2.98 +BCL HED1 CED HED3 109.526 2.98 +BCL HED2 CED HED3 109.526 2.98 +BCL O2A C1 C2 109.743 3.00 +BCL O2A C1 H11 109.337 1.50 +BCL O2A C1 H12 109.337 1.50 +BCL C2 C1 H11 109.744 1.70 +BCL C2 C1 H12 109.744 1.70 +BCL H11 C1 H12 108.530 1.50 +BCL C1 C2 C3 126.687 1.50 +BCL C1 C2 H2 116.859 3.00 +BCL C3 C2 H2 116.454 1.50 +BCL C2 C3 C4 123.136 3.00 +BCL C2 C3 C5 121.464 3.00 +BCL C4 C3 C5 115.400 1.50 +BCL C3 C4 H41 109.593 1.50 +BCL C3 C4 H42 109.593 1.50 +BCL C3 C4 H43 109.593 1.50 +BCL H41 C4 H42 109.310 2.16 +BCL H41 C4 H43 109.310 2.16 +BCL H42 C4 H43 109.310 2.16 +BCL C3 C5 C6 113.665 2.18 +BCL C3 C5 H51 108.787 1.50 +BCL C3 C5 H52 108.787 1.50 +BCL C6 C5 H51 108.443 1.50 +BCL C6 C5 H52 108.443 1.50 +BCL H51 C5 H52 107.670 1.50 +BCL C5 C6 C7 113.945 2.56 +BCL C5 C6 H61 108.455 2.25 +BCL C5 C6 H62 108.455 2.25 +BCL C7 C6 H61 108.686 1.50 +BCL C7 C6 H62 108.686 1.50 +BCL H61 C6 H62 107.566 1.82 +BCL C6 C7 C8 113.555 1.50 +BCL C6 C7 H71 108.411 1.50 +BCL C6 C7 H72 108.411 1.50 +BCL C8 C7 H71 108.535 1.50 +BCL C8 C7 H72 108.535 1.50 +BCL H71 C7 H72 107.516 1.50 +BCL C7 C8 C9 111.582 1.50 +BCL C7 C8 C10 112.181 3.00 +BCL C7 C8 H8 106.964 2.50 +BCL C9 C8 C10 111.582 1.50 +BCL C9 C8 H8 108.047 1.59 +BCL C10 C8 H8 106.964 2.50 +BCL C8 C9 H91 109.709 1.50 +BCL C8 C9 H92 109.709 1.50 +BCL C8 C9 H93 109.709 1.50 +BCL H91 C9 H92 109.390 1.50 +BCL H91 C9 H93 109.390 1.50 +BCL H92 C9 H93 109.390 1.50 +BCL C8 C10 C11 113.555 1.50 +BCL C8 C10 H101 108.535 1.50 +BCL C8 C10 H102 108.535 1.50 +BCL C11 C10 H101 108.411 1.50 +BCL C11 C10 H102 108.411 1.50 +BCL H101 C10 H102 107.516 1.50 +BCL C10 C11 C12 114.412 3.00 +BCL C10 C11 H111 108.686 1.50 +BCL C10 C11 H112 108.686 1.50 +BCL C12 C11 H111 108.686 1.50 +BCL C12 C11 H112 108.686 1.50 +BCL H111 C11 H112 107.566 1.82 +BCL C11 C12 C13 113.555 1.50 +BCL C11 C12 H121 108.411 1.50 +BCL C11 C12 H122 108.411 1.50 +BCL C13 C12 H121 108.535 1.50 +BCL C13 C12 H122 108.535 1.50 +BCL H121 C12 H122 107.516 1.50 +BCL C12 C13 C14 111.582 1.50 +BCL C12 C13 C15 112.181 3.00 +BCL C12 C13 H13 106.964 2.50 +BCL C14 C13 C15 111.582 1.50 +BCL C14 C13 H13 108.047 1.59 +BCL C15 C13 H13 106.964 2.50 +BCL C13 C14 H141 109.709 1.50 +BCL C13 C14 H142 109.709 1.50 +BCL C13 C14 H143 109.709 1.50 +BCL H141 C14 H142 109.390 1.50 +BCL H141 C14 H143 109.390 1.50 +BCL H142 C14 H143 109.390 1.50 +BCL C13 C15 C16 113.555 1.50 +BCL C13 C15 H151 108.535 1.50 +BCL C13 C15 H152 108.535 1.50 +BCL C16 C15 H151 108.411 1.50 +BCL C16 C15 H152 108.411 1.50 +BCL H151 C15 H152 107.516 1.50 +BCL C15 C16 C17 114.412 3.00 +BCL C15 C16 H161 108.686 1.50 +BCL C15 C16 H162 108.686 1.50 +BCL C17 C16 H161 108.686 1.50 +BCL C17 C16 H162 108.686 1.50 +BCL H161 C16 H162 107.566 1.82 +BCL C16 C17 C18 115.401 1.50 +BCL C16 C17 H171 108.411 1.50 +BCL C16 C17 H172 108.411 1.50 +BCL C18 C17 H171 108.450 1.50 +BCL C18 C17 H172 108.450 1.50 +BCL H171 C17 H172 107.516 1.50 +BCL C17 C18 C19 111.499 3.00 +BCL C17 C18 C20 111.499 3.00 +BCL C17 C18 H18 107.743 1.50 +BCL C19 C18 C20 110.647 1.82 +BCL C19 C18 H18 107.962 1.81 +BCL C20 C18 H18 107.962 1.81 +BCL C18 C19 H191 109.527 1.50 +BCL C18 C19 H192 109.527 1.50 +BCL C18 C19 H193 109.527 1.50 +BCL H191 C19 H192 109.390 1.50 +BCL H191 C19 H193 109.390 1.50 +BCL H192 C19 H193 109.390 1.50 +BCL C18 C20 H201 109.527 1.50 +BCL C18 C20 H202 109.527 1.50 +BCL C18 C20 H203 109.527 1.50 +BCL H201 C20 H202 109.390 1.50 +BCL H201 C20 H203 109.390 1.50 +BCL H202 C20 H203 109.390 1.50 +BCL NA MG NB 90.0 5.0 +BCL NA MG NC 180.0 5.0 +BCL NA MG ND 90.0 5.0 +BCL NB MG NC 90.0 5.0 +BCL NB MG ND 180.0 5.0 +BCL NC MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -915,89 +922,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BCL sp2_sp2_33 C3D C4D CHA CBD 0.000 5.0 1 -BCL sp2_sp2_36 ND C4D CHA C1A 0.000 5.0 1 -BCL sp2_sp3_35 C1A CHA CBD CGD -60.000 20.0 6 -BCL sp2_sp2_41 C2A C1A CHA CBD 180.000 5.0 2 -BCL sp2_sp2_44 NA C1A CHA C4D 180.000 5.0 2 -BCL sp3_sp3_37 C2A CAA CBA CGA 180.000 10.0 3 -BCL sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 -BCL sp2_sp2_71 CBA CGA O2A C1 180.000 5.0 2 -BCL sp3_sp3_46 C2 C1 O2A CGA 180.000 20.0 3 -BCL const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 -BCL const_73 C3B C4B NB C1B 0.000 0.0 1 -BCL const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 -BCL const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 -BCL const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 -BCL const_12 CMB C2B C3B CAB 0.000 0.0 1 -BCL sp2_sp3_43 C1B C2B CMB HMB1 150.000 20.0 6 -BCL const_13 C2B C3B C4B NB 0.000 0.0 1 -BCL const_16 CAB C3B C4B CHC 0.000 0.0 1 -BCL sp2_sp2_75 C2B C3B CAB CBB 180.000 5.0 2 -BCL sp2_sp2_78 C4B C3B CAB OBB 180.000 5.0 2 -BCL sp2_sp2_49 C2B C1B CHB C4A 180.000 5.0 2 -BCL sp2_sp2_52 NB C1B CHB HHB 180.000 5.0 2 -BCL sp2_sp2_45 C3A C4A CHB C1B 180.000 5.0 2 -BCL sp2_sp2_48 NA C4A CHB HHB 180.000 5.0 2 -BCL sp2_sp3_52 OBB CAB CBB HBB1 180.000 20.0 6 -BCL sp2_sp2_17 C2C C1C NC C4C 0.000 5.0 1 -BCL sp2_sp2_79 C3C C4C NC C1C 0.000 5.0 1 -BCL sp2_sp3_17 CHC C1C C2C CMC -60.000 20.0 6 -BCL sp3_sp3_14 CMC C2C C3C CAC 60.000 10.0 3 -BCL sp3_sp3_49 C1C C2C CMC HMC1 180.000 10.0 3 -BCL sp2_sp3_23 CHD C4C C3C CAC -60.000 20.0 6 -BCL sp3_sp3_58 C2C C3C CAC CBC 180.000 10.0 3 -BCL sp2_sp2_53 C3B C4B CHC C1C 180.000 5.0 2 -BCL sp2_sp2_56 NB C4B CHC HHC 180.000 5.0 2 -BCL sp2_sp2_57 C2C C1C CHC C4B 180.000 5.0 2 -BCL sp2_sp2_60 NC C1C CHC HHC 180.000 5.0 2 -BCL sp3_sp3_67 C3C CAC CBC HBC1 180.000 10.0 3 -BCL const_19 C2D C1D ND C4D 0.000 0.0 1 -BCL const_81 C3D C4D ND C1D 0.000 0.0 1 -BCL const_21 ND C1D C2D C3D 0.000 0.0 1 -BCL const_24 CHD C1D C2D CMD 0.000 0.0 1 -BCL const_25 C1D C2D C3D C4D 0.000 0.0 1 -BCL const_28 CMD C2D C3D CAD 0.000 0.0 1 -BCL sp2_sp3_55 C1D C2D CMD HMD1 150.000 20.0 6 -BCL const_29 C2D C3D C4D ND 0.000 0.0 1 -BCL const_32 CAD C3D C4D CHA 0.000 0.0 1 -BCL sp2_sp2_37 C4D C3D CAD CBD 0.000 5.0 1 -BCL sp2_sp2_40 C2D C3D CAD OBD 0.000 5.0 1 -BCL sp2_sp3_29 OBD CAD CBD CGD -60.000 20.0 6 -BCL sp2_sp2_61 C3C C4C CHD C1D 180.000 5.0 2 -BCL sp2_sp2_64 NC C4C CHD HHD 180.000 5.0 2 -BCL sp2_sp2_65 C2D C1D CHD C4C 180.000 5.0 2 -BCL sp2_sp2_68 ND C1D CHD HHD 180.000 5.0 2 -BCL sp2_sp3_61 O1D CGD CBD CHA 0.000 20.0 6 -BCL sp2_sp2_83 CBD CGD O2D CED 180.000 5.0 2 -BCL sp3_sp3_77 HED1 CED O2D CGD -60.000 20.0 3 -BCL sp2_sp3_68 C3 C2 C1 O2A 120.000 20.0 6 -BCL sp2_sp2_85 C1 C2 C3 C5 180.000 5.0 2 -BCL sp2_sp2_88 H2 C2 C3 C4 180.000 5.0 2 -BCL sp2_sp3_73 C2 C3 C4 H41 0.000 20.0 6 -BCL sp2_sp3_80 C2 C3 C5 C6 120.000 20.0 6 -BCL sp3_sp3_80 C3 C5 C6 C7 180.000 10.0 3 -BCL sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -BCL sp2_sp2_69 C3A C4A NA C1A 0.000 5.0 1 -BCL sp3_sp3_89 C5 C6 C7 C8 180.000 10.0 3 -BCL sp3_sp3_98 C6 C7 C8 C9 180.000 10.0 3 -BCL sp3_sp3_107 C7 C8 C9 H91 180.000 10.0 3 -BCL sp3_sp3_116 C11 C10 C8 C7 180.000 10.0 3 -BCL sp3_sp3_125 C8 C10 C11 C12 180.000 10.0 3 -BCL sp3_sp3_134 C10 C11 C12 C13 180.000 10.0 3 -BCL sp3_sp3_143 C11 C12 C13 C14 180.000 10.0 3 -BCL sp3_sp3_152 C12 C13 C14 H141 180.000 10.0 3 -BCL sp3_sp3_161 C12 C13 C15 C16 180.000 10.0 3 -BCL sp3_sp3_170 C13 C15 C16 C17 180.000 10.0 3 -BCL sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 -BCL sp3_sp3_179 C15 C16 C17 C18 180.000 10.0 3 -BCL sp3_sp3_189 C16 C17 C18 C19 -60.000 10.0 3 -BCL sp3_sp3_197 C17 C18 C19 H191 180.000 10.0 3 -BCL sp3_sp3_209 C17 C18 C20 H201 60.000 10.0 3 -BCL sp3_sp3_19 C1A C2A CAA CBA 180.000 10.0 3 -BCL sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 -BCL sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -BCL sp3_sp3_28 C2A C3A CMA HMA1 180.000 10.0 3 +BCL sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +BCL sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +BCL sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +BCL sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +BCL sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +BCL sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +BCL sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +BCL const_0 CHB C1B NB C4B 180.000 0.0 1 +BCL const_1 CHC C4B NB C1B 180.000 0.0 1 +BCL const_2 CHB C1B C2B CMB 0.000 0.0 1 +BCL const_3 CMB C2B C3B CAB 0.000 0.0 1 +BCL sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +BCL const_4 CAB C3B C4B CHC 0.000 0.0 1 +BCL sp2_sp2_4 C2B C3B CAB OBB 0.000 5.0 2 +BCL sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +BCL sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +BCL sp2_sp3_5 OBB CAB CBB HBB1 180.000 20.0 6 +BCL sp2_sp2_7 CHC C1C NC C4C 180.000 5.0 1 +BCL sp2_sp2_8 CHD C4C NC C1C 180.000 5.0 1 +BCL sp2_sp3_6 CHC C1C C2C CMC -60.000 20.0 6 +BCL sp3_sp3_2 CMC C2C C3C CAC 60.000 10.0 3 +BCL sp3_sp3_3 C1C C2C CMC HMC1 180.000 10.0 3 +BCL sp2_sp3_7 CHD C4C C3C CAC -60.000 20.0 6 +BCL sp3_sp3_4 C2C C3C CAC CBC 180.000 10.0 3 +BCL sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +BCL sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +BCL sp3_sp3_5 C3C CAC CBC HBC1 180.000 10.0 3 +BCL const_5 CHD C1D ND C4D 180.000 0.0 1 +BCL const_6 CHA C4D ND C1D 180.000 0.0 1 +BCL const_7 CHD C1D C2D CMD 0.000 0.0 1 +BCL const_8 CMD C2D C3D C4D 180.000 0.0 1 +BCL sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +BCL const_9 C2D C3D C4D CHA 180.000 0.0 1 +BCL sp2_sp2_11 C2D C3D CAD OBD 0.000 5.0 1 +BCL sp2_sp3_9 OBD CAD CBD CGD -60.000 20.0 6 +BCL sp2_sp2_12 NC C4C CHD C1D 0.000 5.0 2 +BCL sp2_sp2_13 ND C1D CHD C4C 0.000 5.0 2 +BCL sp2_sp3_10 O1D CGD CBD CHA 0.000 20.0 6 +BCL sp2_sp2_14 O1D CGD O2D CED 0.000 5.0 2 +BCL sp2_sp3_11 HED1 CED O2D CGD -60.000 20.0 3 +BCL sp2_sp3_12 C3 C2 C1 O2A 120.000 20.0 6 +BCL sp2_sp2_15 C1 C2 C3 C4 0.000 5.0 2 +BCL sp2_sp3_13 C2 C3 C4 H41 0.000 20.0 6 +BCL sp2_sp3_14 C2 C3 C5 C6 120.000 20.0 6 +BCL sp3_sp3_6 C3 C5 C6 C7 180.000 10.0 3 +BCL sp2_sp2_16 CHA C1A NA C4A 180.000 5.0 1 +BCL sp2_sp2_17 CHB C4A NA C1A 180.000 5.0 1 +BCL sp3_sp3_7 C5 C6 C7 C8 180.000 10.0 3 +BCL sp3_sp3_8 C6 C7 C8 C9 180.000 10.0 3 +BCL sp3_sp3_9 C7 C8 C9 H91 180.000 10.0 3 +BCL sp3_sp3_10 C11 C10 C8 C7 180.000 10.0 3 +BCL sp3_sp3_11 C8 C10 C11 C12 180.000 10.0 3 +BCL sp3_sp3_12 C10 C11 C12 C13 180.000 10.0 3 +BCL sp3_sp3_13 C11 C12 C13 C14 180.000 10.0 3 +BCL sp3_sp3_14 C12 C13 C14 H141 180.000 10.0 3 +BCL sp3_sp3_15 C12 C13 C15 C16 180.000 10.0 3 +BCL sp3_sp3_16 C13 C15 C16 C17 180.000 10.0 3 +BCL sp2_sp3_15 CHA C1A C2A CAA -60.000 20.0 6 +BCL sp3_sp3_17 C15 C16 C17 C18 180.000 10.0 3 +BCL sp3_sp3_18 C16 C17 C18 C19 -60.000 10.0 3 +BCL sp3_sp3_19 C17 C18 C19 H191 180.000 10.0 3 +BCL sp3_sp3_20 C17 C18 C20 H201 60.000 10.0 3 +BCL sp3_sp3_21 C1A C2A CAA CBA 180.000 10.0 3 +BCL sp3_sp3_22 CAA C2A C3A CMA 60.000 10.0 3 +BCL sp2_sp3_16 CHB C4A C3A CMA -60.000 20.0 6 +BCL sp3_sp3_23 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1021,6 +1011,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BCL plan-17 MG 0.060 +BCL plan-17 NA 0.060 +BCL plan-17 C1A 0.060 +BCL plan-17 C4A 0.060 +BCL plan-18 MG 0.060 +BCL plan-18 NB 0.060 +BCL plan-18 C1B 0.060 +BCL plan-18 C4B 0.060 +BCL plan-19 MG 0.060 +BCL plan-19 NC 0.060 +BCL plan-19 C1C 0.060 +BCL plan-19 C4C 0.060 +BCL plan-20 MG 0.060 +BCL plan-20 ND 0.060 +BCL plan-20 C1D 0.060 +BCL plan-20 C4D 0.060 BCL plan-1 C1B 0.020 BCL plan-1 C2B 0.020 BCL plan-1 C3B 0.020 @@ -1132,14 +1138,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BCL acedrg 287 "dictionary generator" -BCL acedrg_database 12 "data source" -BCL rdkit 2019.09.1 "Chemoinformatics tool" -BCL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BCL servalcat 0.4.62 'optimization tool' +BCL acedrg 311 'dictionary generator' +BCL 'acedrg_database' 12 'data source' +BCL rdkit 2019.09.1 'Chemoinformatics tool' +BCL servalcat 0.4.93 'optimization tool' +BCL metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BE7.cif b/b/BE7.cif index a73d8a0230..0bf0c2212c 100644 --- a/b/BE7.cif +++ b/b/BE7.cif @@ -20,20 +20,20 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BE7 HG HG HG HG 1.00 24.072 18.856 12.748 -BE7 C1 C1 C C 0 30.307 21.139 14.590 -BE7 C2 C2 C CR6 0 28.932 20.636 14.184 -BE7 C3 C3 C CR16 0 28.627 20.258 12.819 -BE7 C4 C4 C CR16 0 27.345 19.795 12.470 -BE7 C5 C5 C CR6 -1 26.298 19.671 13.406 -BE7 C6 C6 C CR16 0 26.587 20.036 14.736 -BE7 O9 O9 O OC -1 30.495 21.446 15.787 -BE7 O8 O8 O O 0 31.190 21.225 13.709 -BE7 C7 C7 C CR16 0 27.851 20.505 15.139 -BE7 H3 H3 H H 0 29.293 20.321 12.145 -BE7 H4 H4 H H 0 27.184 19.558 11.569 -BE7 H6 H6 H H 0 25.907 19.965 15.388 -BE7 H7 H7 H H 0 27.986 20.736 16.050 +BE7 HG HG HG HG 1.00 24.435 19.211 12.879 +BE7 C1 C1 C C 0 30.283 21.048 14.581 +BE7 C2 C2 C CR6 0 28.881 20.607 14.173 +BE7 C3 C3 C CR16 0 28.603 20.271 12.850 +BE7 C4 C4 C CR16 0 27.332 19.873 12.484 +BE7 C5 C5 C CR6 -1 26.320 19.803 13.428 +BE7 C6 C6 C CR16 0 26.592 20.136 14.745 +BE7 O9 O9 O OC -1 30.508 21.346 15.783 +BE7 O8 O8 O O 0 31.188 21.104 13.707 +BE7 C7 C7 C CR16 0 27.860 20.535 15.117 +BE7 H3 H3 H H 0 29.285 20.316 12.203 +BE7 H4 H4 H H 0 27.163 19.649 11.583 +BE7 H6 H6 H H 0 25.913 20.094 15.399 +BE7 H7 H7 H H 0 28.037 20.760 16.014 loop_ _chem_comp_tree.comp_id @@ -62,19 +62,19 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -BE7 C1 C(C[6]C[6]2)(O)2 -BE7 C2 C[6](C[6]C[6]H)2(COO){1|C<2>,2|H<1>} -BE7 C3 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} -BE7 C4 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} -BE7 C5 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -BE7 C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} -BE7 O9 O(CC[6]O) -BE7 O8 O(CC[6]O) -BE7 C7 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} -BE7 H3 H(C[6]C[6]2) -BE7 H4 H(C[6]C[6]2) -BE7 H6 H(C[6]C[6]2) -BE7 H7 H(C[6]C[6]2) +BE7 C1 C(C[6a]C[6a]2)(O)2 +BE7 C2 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|H<1>} +BE7 C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +BE7 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +BE7 C5 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +BE7 C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +BE7 O9 O(CC[6a]O) +BE7 O8 O(CC[6a]O) +BE7 C7 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +BE7 H3 H(C[6a]C[6a]2) +BE7 H4 H(C[6a]C[6a]2) +BE7 H6 H(C[6a]C[6a]2) +BE7 H7 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id @@ -86,20 +86,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BE7 C5 HG SING n 2.460 0.04 2.460 0.04 -BE7 C1 C2 SINGLE n 1.510 0.0127 1.510 0.0127 -BE7 C1 O9 SINGLE n 1.247 0.0168 1.247 0.0168 -BE7 C1 O8 DOUBLE n 1.247 0.0168 1.247 0.0168 -BE7 C2 C3 DOUBLE n 1.428 0.0200 1.428 0.0200 -BE7 C2 C7 SINGLE n 1.428 0.0200 1.428 0.0200 -BE7 C3 C4 SINGLE n 1.391 0.0200 1.391 0.0200 -BE7 C4 C5 DOUBLE n 1.385 0.0200 1.385 0.0200 -BE7 C5 C6 SINGLE n 1.385 0.0200 1.385 0.0200 -BE7 C6 C7 DOUBLE n 1.391 0.0200 1.391 0.0200 -BE7 C3 H3 SINGLE n 1.085 0.0150 0.950 0.0100 -BE7 C4 H4 SINGLE n 1.085 0.0150 0.945 0.0200 -BE7 C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 -BE7 C7 H7 SINGLE n 1.085 0.0150 0.950 0.0100 +BE7 C5 HG SINGLE n 2.05 0.2 2.05 0.2 +BE7 C1 C2 SINGLE n 1.508 0.0147 1.508 0.0147 +BE7 C1 O9 SINGLE n 1.255 0.0175 1.255 0.0175 +BE7 C1 O8 DOUBLE n 1.255 0.0175 1.255 0.0175 +BE7 C2 C3 DOUBLE y 1.388 0.0111 1.388 0.0111 +BE7 C2 C7 SINGLE y 1.388 0.0111 1.388 0.0111 +BE7 C3 C4 SINGLE y 1.381 0.0106 1.381 0.0106 +BE7 C4 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +BE7 C5 C6 SINGLE y 1.391 0.0200 1.391 0.0200 +BE7 C6 C7 DOUBLE y 1.381 0.0106 1.381 0.0106 +BE7 C3 H3 SINGLE n 1.085 0.0150 0.942 0.0169 +BE7 C4 H4 SINGLE n 1.085 0.0150 0.943 0.0200 +BE7 C6 H6 SINGLE n 1.085 0.0150 0.943 0.0200 +BE7 C7 H7 SINGLE n 1.085 0.0150 0.942 0.0169 loop_ _chem_comp_angle.comp_id @@ -108,27 +108,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BE7 HG C5 C4 125.2645 5.0 -BE7 HG C5 C6 125.2645 5.0 -BE7 C2 C1 O9 117.162 3.00 -BE7 C2 C1 O8 117.162 3.00 -BE7 O9 C1 O8 125.677 2.04 -BE7 C1 C2 C3 120.969 2.27 -BE7 C1 C2 C7 120.969 2.27 -BE7 C3 C2 C7 118.061 2.26 -BE7 C2 C3 C4 120.714 1.74 -BE7 C2 C3 H3 119.943 1.50 -BE7 C4 C3 H3 119.343 3.00 -BE7 C3 C4 C5 120.006 3.00 -BE7 C3 C4 H4 119.605 3.00 -BE7 C5 C4 H4 120.389 3.00 -BE7 C4 C5 C6 109.471 3.00 -BE7 C5 C6 C7 120.006 3.00 -BE7 C5 C6 H6 120.389 3.00 -BE7 C7 C6 H6 119.605 3.00 -BE7 C2 C7 C6 120.714 1.74 -BE7 C2 C7 H7 119.943 1.50 -BE7 C6 C7 H7 119.343 3.00 +BE7 HG C5 C4 119.8730 5.0 +BE7 HG C5 C6 119.8730 5.0 +BE7 C2 C1 O9 117.818 1.93 +BE7 C2 C1 O8 117.818 1.93 +BE7 O9 C1 O8 124.364 2.43 +BE7 C1 C2 C3 120.239 1.50 +BE7 C1 C2 C7 120.239 1.50 +BE7 C3 C2 C7 119.522 1.50 +BE7 C2 C3 C4 119.857 1.50 +BE7 C2 C3 H3 119.694 1.50 +BE7 C4 C3 H3 120.449 1.50 +BE7 C3 C4 C5 120.254 1.50 +BE7 C3 C4 H4 119.175 1.50 +BE7 C5 C4 H4 120.571 1.50 +BE7 C4 C5 C6 120.254 3.00 +BE7 C5 C6 C7 120.254 1.50 +BE7 C5 C6 H6 120.571 1.50 +BE7 C7 C6 H6 119.175 1.50 +BE7 C2 C7 C6 119.857 1.50 +BE7 C2 C7 H7 119.694 1.50 +BE7 C6 C7 H7 120.449 1.50 loop_ _chem_comp_tor.comp_id @@ -140,62 +140,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BE7 sp2_sp2_1 O9 C1 C2 C3 180.000 5.0 2 -BE7 sp2_sp2_2 C1 C2 C3 C4 180.000 5.0 1 -BE7 sp2_sp2_3 C1 C2 C7 C6 180.000 5.0 1 -BE7 sp2_sp2_4 C2 C3 C4 C5 0.000 5.0 1 -BE7 sp2_sp3_1 C3 C4 C5 C6 0.000 20.0 2 -BE7 sp2_sp3_2 C4 C5 C6 C7 0.000 20.0 2 -BE7 sp2_sp2_5 C5 C6 C7 C2 0.000 5.0 1 +BE7 sp2_sp2_1 O9 C1 C2 C3 180.000 5.0 2 +BE7 const_0 C1 C2 C3 C4 180.000 0.0 1 +BE7 const_1 C1 C2 C7 C6 180.000 0.0 1 +BE7 const_2 C2 C3 C4 C5 0.000 0.0 1 +BE7 const_3 C3 C4 C5 C6 0.000 0.0 1 +BE7 const_4 C4 C5 C6 C7 0.000 0.0 1 +BE7 const_5 C5 C6 C7 C2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BE7 plan-3 HG 0.060 +BE7 plan-3 C5 0.060 +BE7 plan-3 C4 0.060 +BE7 plan-3 C6 0.060 BE7 plan-1 C1 0.020 BE7 plan-1 C2 0.020 -BE7 plan-1 O8 0.020 -BE7 plan-1 O9 0.020 +BE7 plan-1 C3 0.020 +BE7 plan-1 C4 0.020 +BE7 plan-1 C5 0.020 +BE7 plan-1 C6 0.020 +BE7 plan-1 C7 0.020 +BE7 plan-1 H3 0.020 +BE7 plan-1 H4 0.020 +BE7 plan-1 H6 0.020 +BE7 plan-1 H7 0.020 BE7 plan-2 C1 0.020 BE7 plan-2 C2 0.020 -BE7 plan-2 C3 0.020 -BE7 plan-2 C7 0.020 -BE7 plan-3 C2 0.020 -BE7 plan-3 C3 0.020 -BE7 plan-3 C4 0.020 -BE7 plan-3 H3 0.020 -BE7 plan-4 C3 0.020 -BE7 plan-4 C4 0.020 -BE7 plan-4 C5 0.020 -BE7 plan-4 H4 0.020 -BE7 plan-5 C5 0.020 -BE7 plan-5 C6 0.020 -BE7 plan-5 C7 0.020 -BE7 plan-5 H6 0.020 -BE7 plan-6 C2 0.020 -BE7 plan-6 C6 0.020 -BE7 plan-6 C7 0.020 -BE7 plan-6 H7 0.020 +BE7 plan-2 O8 0.020 +BE7 plan-2 O9 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -BE7 ring-1 C2 NO -BE7 ring-1 C3 NO -BE7 ring-1 C4 NO -BE7 ring-1 C5 NO -BE7 ring-1 C6 NO -BE7 ring-1 C7 NO +BE7 ring-1 C2 YES +BE7 ring-1 C3 YES +BE7 ring-1 C4 YES +BE7 ring-1 C5 YES +BE7 ring-1 C6 YES +BE7 ring-1 C7 YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BE7 acedrg 300 "dictionary generator" -BE7 acedrg_database 12 "data source" -BE7 rdkit 2019.09.1 "Chemoinformatics tool" -BE7 servalcat 0.4.88 'optimization tool' +BE7 acedrg 311 'dictionary generator' +BE7 'acedrg_database' 12 'data source' +BE7 rdkit 2019.09.1 'Chemoinformatics tool' +BE7 servalcat 0.4.93 'optimization tool' +BE7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BEF.cif b/b/BEF.cif index ca6a68eab9..b92604490c 100644 --- a/b/BEF.cif +++ b/b/BEF.cif @@ -13,16 +13,17 @@ data_comp_BEF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BEF BE BE BE -1.00 32.602 58.195 22.988 -BEF F1 F F -1.00 31.322 57.368 23.275 -BEF F2 F F -1.00 33.092 58.860 24.300 -BEF F3 F F -1.00 32.284 59.292 21.940 +BEF BE BE BE BE -1.00 32.602 58.195 22.988 +BEF F1 F1 F F -1.00 31.322 57.368 23.275 +BEF F2 F2 F F -1.00 33.092 58.860 24.300 +BEF F3 F3 F F -1.00 32.284 59.292 21.940 loop_ _chem_comp_bond.comp_id @@ -42,11 +43,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BEF acedrg 302 'dictionary generator' +BEF acedrg 311 'dictionary generator' BEF 'acedrg_database' 12 'data source' BEF rdkit 2019.09.1 'Chemoinformatics tool' -BEF servalcat 0.4.92 'optimization tool' -BEF metalCoord 0.1.51 'metal coordination analysis' +BEF metalCoord 0.1.63 'metal coordination analysis' +BEF servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,6 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BEF F3 BE F1 109.471 5.0 -BEF F3 BE F2 109.471 5.0 -BEF F1 BE F2 109.471 5.0 +BEF F3 BE F1 109.47 5.0 +BEF F3 BE F2 109.47 5.0 +BEF F1 BE F2 109.47 5.0 diff --git a/b/BF2.cif b/b/BF2.cif index 0fa9989333..aefccbb1c7 100644 --- a/b/BF2.cif +++ b/b/BF2.cif @@ -13,15 +13,16 @@ data_comp_BF2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BF2 BE BE BE 0.00 37.186 68.336 -12.746 -BF2 F1 F F -1.00 35.745 68.904 -12.789 -BF2 F2 F F -1.00 38.082 69.266 -11.889 +BF2 BE BE BE BE 0.00 37.186 68.336 -12.746 +BF2 F1 F1 F F -1.00 35.745 68.904 -12.789 +BF2 F2 F2 F F -1.00 38.082 69.266 -11.889 loop_ _chem_comp_bond.comp_id @@ -40,11 +41,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BF2 acedrg 302 'dictionary generator' +BF2 acedrg 311 'dictionary generator' BF2 'acedrg_database' 12 'data source' BF2 rdkit 2019.09.1 'Chemoinformatics tool' -BF2 servalcat 0.4.92 'optimization tool' -BF2 metalCoord 0.1.51 'metal coordination analysis' +BF2 metalCoord 0.1.63 'metal coordination analysis' +BF2 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -53,4 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BF2 F1 BE F2 109.471 5.0 +BF2 F1 BE F2 109.47 5.0 diff --git a/b/BF4.cif b/b/BF4.cif index 2559168090..20c0da0670 100644 --- a/b/BF4.cif +++ b/b/BF4.cif @@ -13,17 +13,18 @@ data_comp_BF4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BF4 BE BE BE -2.00 -1.520 1.704 20.010 -BF4 F1 F F -1.00 -0.594 2.946 20.075 -BF4 F2 F F -1.00 -0.936 0.675 19.009 -BF4 F3 F F -1.00 -1.618 1.059 21.416 -BF4 F4 F F -1.00 -2.932 2.138 19.541 +BF4 BE BE BE BE -2.00 -1.520 1.704 20.010 +BF4 F1 F1 F F -1.00 -0.594 2.946 20.075 +BF4 F2 F2 F F -1.00 -0.936 0.675 19.009 +BF4 F3 F3 F F -1.00 -1.618 1.059 21.416 +BF4 F4 F4 F F -1.00 -2.932 2.138 19.541 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BF4 acedrg 302 'dictionary generator' +BF4 acedrg 311 'dictionary generator' BF4 'acedrg_database' 12 'data source' BF4 rdkit 2019.09.1 'Chemoinformatics tool' -BF4 servalcat 0.4.92 'optimization tool' -BF4 metalCoord 0.1.51 'metal coordination analysis' +BF4 metalCoord 0.1.63 'metal coordination analysis' +BF4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BF4 F1 BE F2 109.451 1.902 -BF4 F1 BE F4 109.451 1.902 -BF4 F1 BE F3 109.451 1.902 -BF4 F2 BE F4 109.451 1.902 -BF4 F2 BE F3 109.451 1.902 -BF4 F4 BE F3 109.451 1.902 +BF4 F1 BE F2 109.45 1.9 +BF4 F1 BE F4 109.45 1.9 +BF4 F1 BE F3 109.45 1.9 +BF4 F2 BE F4 109.45 1.9 +BF4 F2 BE F3 109.45 1.9 +BF4 F4 BE F3 109.45 1.9 diff --git a/b/BF8.cif b/b/BF8.cif index df766d0579..1e5d9da24d 100644 --- a/b/BF8.cif +++ b/b/BF8.cif @@ -13,22 +13,23 @@ data_comp_BF8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BF8 O O O -2.00 26.446 139.795 36.021 -BF8 S1 S S -2.00 25.442 136.386 37.599 -BF8 S2 S S -2.00 21.744 136.600 37.319 -BF8 S3 S S -2.00 23.805 139.558 38.678 -BF8 S4 S S -2.00 24.475 138.135 35.079 -BF8 FE1 FE FE 0.00 23.155 138.286 36.916 -BF8 FE3 FE FE 0.00 23.698 136.299 36.170 -BF8 FE4 FE FE 0.00 23.557 137.291 38.508 -BF8 FE5 FE FE 0.00 25.856 140.304 37.863 -BF8 NI NI NI 0.00 26.571 137.750 36.059 +BF8 O O O O -2.00 26.964 139.533 35.364 +BF8 S1 S1 S S -2.00 25.426 136.225 37.423 +BF8 S2 S2 S S -2.00 21.711 136.927 37.344 +BF8 S3 S3 S S -2.00 24.255 139.471 38.717 +BF8 S4 S4 S S -2.00 24.471 138.193 34.871 +BF8 FE1 FE1 FE FE 0.00 23.336 138.395 36.900 +BF8 FE3 FE3 FE FE 0.00 23.763 136.716 36.265 +BF8 FE4 FE4 FE FE 0.00 23.687 137.149 38.732 +BF8 FE5 FE5 FE FE 0.00 25.839 139.601 37.041 +BF8 NI NI NI NI 0.00 26.137 137.947 36.274 loop_ _chem_comp_bond.comp_id @@ -39,31 +40,31 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BF8 O FE5 SING 2.0 0.09 2.0 0.09 -BF8 S1 FE3 SING 2.27 0.04 2.27 0.04 -BF8 S1 FE4 SING 2.28 0.04 2.28 0.04 -BF8 S2 FE1 SING 2.3 0.09 2.3 0.09 -BF8 S2 FE3 SING 2.28 0.04 2.28 0.04 -BF8 S2 FE4 SING 2.27 0.04 2.27 0.04 -BF8 S3 FE1 SING 2.3 0.09 2.3 0.09 -BF8 S3 FE4 SING 2.28 0.04 2.28 0.04 -BF8 S3 FE5 SING 2.33 0.04 2.33 0.04 -BF8 S4 FE1 SING 2.3 0.09 2.3 0.09 -BF8 S4 FE3 SING 2.28 0.04 2.28 0.04 -BF8 S4 NI SING 2.23 0.12 2.23 0.12 -BF8 NI S1 SING 2.23 0.12 2.23 0.12 -BF8 O NI SING 2.05 0.08 2.05 0.08 +BF8 O FE5 SING 2.02 0.1 2.02 0.1 +BF8 S1 FE3 SING 2.33 0.1 2.33 0.1 +BF8 S1 FE4 SING 2.33 0.1 2.33 0.1 +BF8 S2 FE1 SING 2.33 0.1 2.33 0.1 +BF8 S2 FE3 SING 2.33 0.1 2.33 0.1 +BF8 S2 FE4 SING 2.33 0.1 2.33 0.1 +BF8 S3 FE1 SING 2.33 0.1 2.33 0.1 +BF8 S3 FE4 SING 2.33 0.1 2.33 0.1 +BF8 S3 FE5 SING 2.33 0.1 2.33 0.1 +BF8 S4 FE1 SING 2.33 0.1 2.33 0.1 +BF8 S4 FE3 SING 2.33 0.1 2.33 0.1 +BF8 S4 NI SING 2.17 0.03 2.17 0.03 +BF8 NI S1 SING 2.17 0.03 2.17 0.03 +BF8 O NI SING 1.98 0.1 1.98 0.1 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BF8 acedrg 302 'dictionary generator' +BF8 acedrg 311 'dictionary generator' BF8 'acedrg_database' 12 'data source' BF8 rdkit 2019.09.1 'Chemoinformatics tool' -BF8 servalcat 0.4.92 'optimization tool' -BF8 metalCoord 0.1.51 'metal coordination analysis' +BF8 metalCoord 0.1.63 'metal coordination analysis' +BF8 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -72,16 +73,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BF8 S4 FE1 S2 120.001 5.0 -BF8 S4 FE1 S3 120.001 5.0 -BF8 S2 FE1 S3 119.999 5.0 -BF8 S4 FE3 S1 109.495 7.609 -BF8 S4 FE3 S2 109.495 7.609 -BF8 S1 FE3 S2 109.495 7.609 -BF8 S1 FE4 S2 109.495 7.609 -BF8 S1 FE4 S3 109.495 7.609 -BF8 S2 FE4 S3 109.495 7.609 -BF8 S3 FE5 O 120.001 5.0 -BF8 S4 NI O 76.919 5.0 -BF8 S4 NI S1 77.764 5.0 -BF8 O NI S1 124.25 5.0 +BF8 S2 FE1 S3 120.0 5.0 +BF8 S2 FE1 S4 120.0 5.0 +BF8 S3 FE1 S4 120.0 5.0 +BF8 S1 FE3 S2 120.0 5.0 +BF8 S1 FE3 S4 120.0 5.0 +BF8 S2 FE3 S4 120.0 5.0 +BF8 S1 FE4 S2 101.54 5.0 +BF8 S1 FE4 S3 101.54 5.0 +BF8 S2 FE4 S3 101.53 5.0 +BF8 O FE5 S3 180.0 5.0 +BF8 S4 NI S1 90.0 5.0 +BF8 S4 NI O 90.0 5.0 +BF8 S1 NI O 180.0 5.0 diff --git a/b/BFD.cif b/b/BFD.cif index b7647b21e6..d47b64e6f9 100644 --- a/b/BFD.cif +++ b/b/BFD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BFD BFD "ASPARTATE BERYLLIUM TRIFLUORIDE" peptide 18 12 . data_comp_BFD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,25 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BFD BE BE BE BE 4.00 60.421 12.602 48.072 -BFD N N N NT3 1 60.376 15.800 43.476 -BFD CA CA C CH1 0 60.335 15.660 44.962 -BFD C C C C 0 59.849 16.979 45.581 -BFD O O O O 0 60.412 18.036 45.208 -BFD CB CB C CH2 0 61.676 15.205 45.528 -BFD CG CG C C 0 61.713 14.956 47.031 -BFD OD1 OD1 O OC -1 61.169 13.920 47.470 -BFD OD2 OD2 O O 0 62.285 15.801 47.751 -BFD OXT OXT O OC -1 58.922 16.906 46.418 -BFD F1 F1 F F -1 60.877 11.345 47.289 -BFD F2 F2 F F -1 60.788 12.440 49.570 -BFD F3 F3 F F -1 58.887 12.770 47.932 -BFD H H H H 0 60.642 15.034 43.081 -BFD H2 H2 H H 0 60.936 16.465 43.233 -BFD H3 H3 H H 0 59.551 16.000 43.171 -BFD HA HA H H 0 59.681 14.958 45.180 -BFD HB2 HB2 H H 0 62.350 15.883 45.312 -BFD HB3 HB3 H H 0 61.935 14.373 45.079 +BFD BE BE BE BE 4.00 59.937 13.183 48.248 +BFD N N N NT3 1 60.657 16.175 43.509 +BFD CA CA C CH1 0 60.340 15.649 44.870 +BFD C C C C 0 59.478 16.675 45.620 +BFD O O O O 0 59.875 17.865 45.635 +BFD CB CB C CH2 0 61.598 15.270 45.641 +BFD CG CG C C 0 61.375 14.620 47.001 +BFD OD1 OD1 O OC -1 60.995 13.430 47.029 +BFD OD2 OD2 O O 0 61.582 15.311 48.021 +BFD OXT OXT O OC -1 58.435 16.251 46.167 +BFD F1 F1 F F -1 59.387 11.737 48.155 +BFD F2 F2 F F -1 60.655 13.363 49.610 +BFD F3 F3 F F -1 58.753 14.180 48.150 +BFD H H H H 0 61.147 15.584 43.035 +BFD H2 H2 H H 0 61.109 16.954 43.563 +BFD H3 H3 H H 0 59.889 16.325 43.058 +BFD HA HA H H 0 59.812 14.825 44.759 +BFD HB2 HB2 H H 0 62.138 16.078 45.771 +BFD HB3 HB3 H H 0 62.121 14.648 45.093 loop_ _chem_comp_acedrg.comp_id @@ -74,10 +73,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BFD OD1 BE SING n 1.63 0.03 1.63 0.03 -BFD BE F1 SING n 1.55 0.03 1.55 0.03 -BFD BE F2 SING n 1.55 0.03 1.55 0.03 -BFD BE F3 SING n 1.55 0.03 1.55 0.03 +BFD OD1 BE SINGLE n 1.63 0.03 1.63 0.03 +BFD BE F1 SINGLE n 1.55 0.03 1.55 0.03 +BFD BE F2 SINGLE n 1.55 0.03 1.55 0.03 +BFD BE F3 SINGLE n 1.55 0.03 1.55 0.03 BFD N CA SINGLE n 1.490 0.0100 1.490 0.0100 BFD CA C SINGLE n 1.533 0.0100 1.533 0.0100 BFD CA CB SINGLE n 1.521 0.0100 1.521 0.0100 @@ -100,7 +99,7 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BFD BE OD1 CG 180.00 5.0 +BFD BE OD1 CG 109.47 5.0 BFD CA N H 109.990 3.00 BFD CA N H2 109.990 3.00 BFD CA N H3 109.990 3.00 @@ -125,12 +124,12 @@ BFD HB2 CB HB3 107.976 2.66 BFD CB CG OD1 117.985 1.50 BFD CB CG OD2 117.985 1.50 BFD OD1 CG OD2 124.031 1.82 -BFD OD1 BE F1 109.471 5.0 -BFD OD1 BE F2 109.471 5.0 -BFD OD1 BE F3 109.471 5.0 -BFD F1 BE F2 109.471 5.0 -BFD F1 BE F3 109.471 5.0 -BFD F2 BE F3 109.471 5.0 +BFD OD1 BE F1 109.47 5.0 +BFD OD1 BE F2 109.47 5.0 +BFD OD1 BE F3 109.47 5.0 +BFD F1 BE F2 109.47 5.0 +BFD F1 BE F3 109.47 5.0 +BFD F2 BE F3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -176,14 +175,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BFD acedrg 287 "dictionary generator" -BFD acedrg_database 12 "data source" -BFD rdkit 2019.09.1 "Chemoinformatics tool" -BFD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BFD servalcat 0.4.62 'optimization tool' +BFD acedrg 311 'dictionary generator' +BFD 'acedrg_database' 12 'data source' +BFD rdkit 2019.09.1 'Chemoinformatics tool' +BFD servalcat 0.4.93 'optimization tool' +BFD metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BJ5.cif b/b/BJ5.cif index 6ab4a6a0e7..e1f3a5a2ad 100644 --- a/b/BJ5.cif +++ b/b/BJ5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BJ5 BJ5 "desferrioxamine B" NON-POLYMER 84 39 . data_comp_BJ5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,91 +20,91 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BJ5 FE FE FE FE 3.00 1.879 0.081 -24.125 -BJ5 O11 O11 O OC -1 1.273 -1.424 -25.362 -BJ5 O12 O12 O O 0 1.536 1.252 -25.820 -BJ5 O21 O21 O OC -1 2.271 1.652 -22.953 -BJ5 O22 O22 O O 0 -0.065 0.508 -23.660 -BJ5 O31 O31 O OC -1 2.220 -1.116 -22.446 -BJ5 O32 O32 O O 0 3.918 -0.277 -24.466 -BJ5 N11 N11 N NH0 0 0.597 -0.708 -26.218 -BJ5 C11 C11 C C 0 1.098 0.470 -26.641 -BJ5 C12 C12 C CH2 0 1.153 0.751 -28.131 -BJ5 C13 C13 C CH2 0 1.975 1.951 -28.543 -BJ5 C14 C14 C C 0 1.340 3.285 -28.209 -BJ5 O13 O13 O O 0 0.463 3.763 -28.944 -BJ5 N12 N12 N NH1 0 1.781 3.933 -27.116 -BJ5 C15 C15 C CH2 0 1.474 5.296 -26.688 -BJ5 C16 C16 C CH2 0 0.315 5.406 -25.682 -BJ5 C18 C18 C CH2 0 1.359 4.449 -23.488 -BJ5 C17 C17 C CH2 0 0.234 4.408 -24.525 -BJ5 C19 C19 C CH2 0 1.160 3.512 -22.287 -BJ5 N21 N21 N NH0 0 1.088 2.090 -22.634 -BJ5 C21 C21 C C 0 0.018 1.270 -22.720 -BJ5 C22 C22 C CH2 0 -1.041 1.248 -21.638 -BJ5 C23 C23 C CH2 0 -0.601 0.587 -20.354 -BJ5 C24 C24 C C 0 0.258 1.449 -19.449 -BJ5 O23 O23 O O 0 -0.120 2.583 -19.106 -BJ5 N22 N22 N NH1 0 1.451 0.961 -19.064 -BJ5 C25 C25 C CH2 0 2.558 1.722 -18.486 -BJ5 C26 C26 C CH2 0 3.944 1.128 -18.786 -BJ5 C27 C27 C CH2 0 4.358 1.073 -20.260 -BJ5 C28 C28 C CH2 0 5.049 -0.201 -20.754 -BJ5 C29 C29 C CH2 0 4.105 -1.356 -21.155 -BJ5 N31 N31 N NH0 0 3.516 -1.230 -22.492 -BJ5 C31 C31 C C 0 4.154 -1.191 -23.678 -BJ5 C32 C32 C CH3 0 5.095 -2.318 -24.052 -BJ5 C39 C39 C CH2 0 -0.739 -1.242 -26.512 -BJ5 C40 C40 C CH2 0 -0.879 -2.776 -26.634 -BJ5 C41 C41 C CH2 0 0.007 -3.443 -27.692 -BJ5 C42 C42 C CH2 0 0.598 -4.815 -27.341 -BJ5 C43 C43 C CH2 0 1.856 -4.782 -26.484 -BJ5 N44 N44 N N32 0 1.626 -4.728 -25.033 -BJ5 H2 H2 H H 0 1.514 -0.038 -28.582 -BJ5 H3 H3 H H 0 0.241 0.880 -28.458 -BJ5 H4 H4 H H 0 2.851 1.894 -28.112 -BJ5 H5 H5 H H 0 2.121 1.909 -29.509 -BJ5 H6 H6 H H 0 2.352 3.521 -26.593 -BJ5 H7 H7 H H 0 1.256 5.834 -27.476 -BJ5 H8 H8 H H 0 2.275 5.684 -26.280 -BJ5 H9 H9 H H 0 -0.528 5.343 -26.182 -BJ5 H10 H10 H H 0 0.333 6.308 -25.294 -BJ5 H11 H11 H H 0 1.448 5.367 -23.151 -BJ5 H12 H12 H H 0 2.205 4.210 -23.926 -BJ5 H13 H13 H H 0 0.196 3.502 -24.902 -BJ5 H14 H14 H H 0 -0.619 4.554 -24.059 -BJ5 H15 H15 H H 0 0.354 3.774 -21.831 -BJ5 H16 H16 H H 0 1.895 3.647 -21.675 -BJ5 H18 H18 H H 0 -1.823 0.769 -21.978 -BJ5 H19 H19 H H 0 -1.326 2.162 -21.443 -BJ5 H20 H20 H H 0 -0.111 -0.229 -20.581 -BJ5 H21 H21 H H 0 -1.399 0.318 -19.857 -BJ5 H22 H22 H H 0 1.610 0.109 -19.206 -BJ5 H23 H23 H H 0 2.438 1.768 -17.516 -BJ5 H24 H24 H H 0 2.529 2.638 -18.832 -BJ5 H25 H25 H H 0 4.617 1.657 -18.305 -BJ5 H26 H26 H H 0 3.978 0.221 -18.409 -BJ5 H27 H27 H H 0 3.565 1.226 -20.814 -BJ5 H28 H28 H H 0 4.962 1.828 -20.431 -BJ5 H29 H29 H H 0 5.604 0.028 -21.530 -BJ5 H30 H30 H H 0 5.655 -0.530 -20.053 -BJ5 H31 H31 H H 0 4.604 -2.180 -21.108 -BJ5 H32 H32 H H 0 3.395 -1.414 -20.499 -BJ5 H34 H34 H H 0 5.328 -2.246 -24.989 -BJ5 H35 H35 H H 0 4.662 -3.169 -23.889 -BJ5 H36 H36 H H 0 5.901 -2.258 -23.516 -BJ5 H37 H37 H H 0 -1.337 -0.951 -25.814 -BJ5 H38 H38 H H 0 -1.058 -0.856 -27.335 -BJ5 H39 H39 H H 0 -0.698 -3.171 -25.753 -BJ5 H40 H40 H H 0 -1.816 -2.978 -26.850 -BJ5 H41 H41 H H 0 -0.528 -3.547 -28.509 -BJ5 H42 H42 H H 0 0.746 -2.836 -27.922 -BJ5 H43 H43 H H 0 -0.084 -5.348 -26.875 -BJ5 H44 H44 H H 0 0.806 -5.283 -28.178 -BJ5 H45 H45 H H 0 2.431 -4.022 -26.732 -BJ5 H46 H46 H H 0 2.373 -5.597 -26.668 -BJ5 H47 H47 H H 0 2.394 -4.846 -24.618 -BJ5 H48 H48 H H 0 1.329 -3.930 -24.808 +BJ5 FE FE FE FE 3.00 1.879 0.374 -23.712 +BJ5 O11 O11 O OC -1 1.045 -1.274 -24.322 +BJ5 O12 O12 O O 0 1.331 0.988 -25.563 +BJ5 O21 O21 O OC -1 2.455 2.179 -23.033 +BJ5 O22 O22 O O 0 0.169 0.958 -22.870 +BJ5 O31 O31 O OC -1 2.451 -0.567 -22.088 +BJ5 O32 O32 O O 0 3.721 -0.175 -24.329 +BJ5 N11 N11 N NH0 0 0.442 -1.037 -25.454 +BJ5 C11 C11 C C 0 0.684 0.122 -26.120 +BJ5 C12 C12 C CH2 0 0.123 0.371 -27.509 +BJ5 C13 C13 C CH2 0 1.044 1.133 -28.439 +BJ5 C14 C14 C C 0 0.845 2.634 -28.426 +BJ5 O13 O13 O O 0 0.077 3.171 -29.238 +BJ5 N12 N12 N NH1 0 1.541 3.348 -27.525 +BJ5 C15 C15 C CH2 0 1.586 4.799 -27.367 +BJ5 C16 C16 C CH2 0 0.577 5.356 -26.347 +BJ5 C18 C18 C CH2 0 1.759 4.927 -24.057 +BJ5 C17 C17 C CH2 0 0.532 4.730 -24.952 +BJ5 C19 C19 C CH2 0 1.684 4.250 -22.674 +BJ5 N21 N21 N NH0 0 1.362 2.817 -22.704 +BJ5 C21 C21 C C 0 0.205 2.126 -22.537 +BJ5 C22 C22 C CH2 0 -1.026 2.746 -21.906 +BJ5 C23 C23 C CH2 0 -1.284 2.273 -20.498 +BJ5 C24 C24 C C 0 -0.201 2.627 -19.499 +BJ5 O23 O23 O O 0 -0.157 3.764 -19.006 +BJ5 N22 N22 N NH1 0 0.694 1.676 -19.172 +BJ5 C25 C25 C CH2 0 1.779 1.792 -18.199 +BJ5 C26 C26 C CH2 0 2.930 0.800 -18.427 +BJ5 C27 C27 C CH2 0 3.839 1.116 -19.616 +BJ5 C28 C28 C CH2 0 4.838 0.038 -20.046 +BJ5 C29 C29 C CH2 0 4.253 -1.135 -20.861 +BJ5 N31 N31 N NH0 0 3.740 -0.750 -22.179 +BJ5 C31 C31 C C 0 4.372 -0.567 -23.361 +BJ5 C32 C32 C CH3 0 5.856 -0.857 -23.529 +BJ5 C39 C39 C CH2 0 -0.421 -2.192 -25.732 +BJ5 C40 C40 C CH2 0 0.315 -3.484 -26.143 +BJ5 C41 C41 C CH2 0 1.349 -3.329 -27.263 +BJ5 C42 C42 C CH2 0 1.525 -4.501 -28.236 +BJ5 C43 C43 C CH2 0 2.467 -5.600 -27.768 +BJ5 N44 N44 N N32 0 1.885 -6.574 -26.835 +BJ5 H2 H2 H H 0 -0.085 -0.482 -27.933 +BJ5 H3 H3 H H 0 -0.716 0.866 -27.423 +BJ5 H4 H4 H H 0 1.972 0.935 -28.199 +BJ5 H5 H5 H H 0 0.902 0.808 -29.350 +BJ5 H6 H6 H H 0 2.036 2.910 -26.947 +BJ5 H7 H7 H H 0 1.421 5.220 -28.235 +BJ5 H8 H8 H H 0 2.487 5.056 -27.083 +BJ5 H9 H9 H H 0 -0.322 5.278 -26.735 +BJ5 H10 H10 H H 0 0.748 6.317 -26.241 +BJ5 H11 H11 H H 0 1.893 5.891 -23.920 +BJ5 H12 H12 H H 0 2.552 4.583 -24.521 +BJ5 H13 H13 H H 0 0.376 3.766 -25.056 +BJ5 H14 H14 H H 0 -0.251 5.092 -24.482 +BJ5 H15 H15 H H 0 1.034 4.719 -22.145 +BJ5 H16 H16 H H 0 2.540 4.367 -22.240 +BJ5 H18 H18 H H 0 -1.803 2.517 -22.454 +BJ5 H19 H19 H H 0 -0.952 3.717 -21.902 +BJ5 H20 H20 H H 0 -1.402 1.302 -20.511 +BJ5 H21 H21 H H 0 -2.126 2.664 -20.191 +BJ5 H22 H22 H H 0 0.626 0.898 -19.576 +BJ5 H23 H23 H H 0 1.414 1.642 -17.303 +BJ5 H24 H24 H H 0 2.134 2.706 -18.223 +BJ5 H25 H25 H H 0 3.483 0.771 -17.615 +BJ5 H26 H26 H H 0 2.547 -0.096 -18.548 +BJ5 H27 H27 H H 0 3.274 1.341 -20.389 +BJ5 H28 H28 H H 0 4.347 1.929 -19.400 +BJ5 H29 H29 H H 0 5.539 0.465 -20.585 +BJ5 H30 H30 H H 0 5.274 -0.330 -19.246 +BJ5 H31 H31 H H 0 4.940 -1.804 -20.967 +BJ5 H32 H32 H H 0 3.540 -1.538 -20.346 +BJ5 H34 H34 H H 0 6.115 -0.694 -24.448 +BJ5 H35 H35 H H 0 6.033 -1.783 -23.305 +BJ5 H36 H36 H H 0 6.367 -0.277 -22.944 +BJ5 H37 H37 H H 0 -0.940 -2.386 -24.940 +BJ5 H38 H38 H H 0 -1.045 -1.969 -26.429 +BJ5 H39 H39 H H 0 0.769 -3.842 -25.350 +BJ5 H40 H40 H H 0 -0.361 -4.144 -26.413 +BJ5 H41 H41 H H 0 1.115 -2.537 -27.795 +BJ5 H42 H42 H H 0 2.218 -3.133 -26.848 +BJ5 H43 H43 H H 0 0.647 -4.901 -28.423 +BJ5 H44 H44 H H 0 1.864 -4.145 -29.086 +BJ5 H45 H45 H H 0 3.271 -5.214 -27.351 +BJ5 H46 H46 H H 0 2.772 -6.098 -28.559 +BJ5 H47 H47 H H 0 2.458 -7.232 -26.714 +BJ5 H48 H48 H H 0 1.753 -6.195 -26.051 loop_ _chem_comp_acedrg.comp_id @@ -206,12 +205,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BJ5 O12 FE SING n 2.04 0.08 2.04 0.08 -BJ5 O32 FE SING n 2.04 0.08 2.04 0.08 -BJ5 O11 FE SING n 2.04 0.08 2.04 0.08 -BJ5 FE O21 SING n 2.04 0.08 2.04 0.08 -BJ5 FE O22 SING n 2.04 0.08 2.04 0.08 -BJ5 FE O31 SING n 2.04 0.08 2.04 0.08 +BJ5 O12 FE SINGLE n 2.04 0.08 2.04 0.08 +BJ5 O32 FE SINGLE n 2.04 0.08 2.04 0.08 +BJ5 O11 FE SINGLE n 2.04 0.08 2.04 0.08 +BJ5 FE O21 SINGLE n 2.04 0.08 2.04 0.08 +BJ5 FE O22 SINGLE n 2.04 0.08 2.04 0.08 +BJ5 FE O31 SINGLE n 2.04 0.08 2.04 0.08 BJ5 C14 O13 DOUBLE n 1.234 0.0183 1.234 0.0183 BJ5 C13 C14 SINGLE n 1.511 0.0100 1.511 0.0100 BJ5 C12 C13 SINGLE n 1.500 0.0200 1.500 0.0200 @@ -462,21 +461,21 @@ BJ5 H45 C43 H46 107.705 3.00 BJ5 C43 N44 H47 109.340 3.00 BJ5 C43 N44 H48 109.340 3.00 BJ5 H47 N44 H48 108.079 3.00 -BJ5 O12 FE O11 90.016 6.122 -BJ5 O12 FE O31 180.0 10.177 -BJ5 O12 FE O32 90.016 6.122 -BJ5 O12 FE O21 90.016 6.122 -BJ5 O12 FE O22 90.016 6.122 -BJ5 O11 FE O31 90.016 6.122 -BJ5 O11 FE O32 90.016 6.122 -BJ5 O11 FE O21 180.0 10.177 -BJ5 O11 FE O22 90.016 6.122 -BJ5 O31 FE O32 90.016 6.122 -BJ5 O31 FE O21 90.016 6.122 -BJ5 O31 FE O22 90.016 6.122 -BJ5 O32 FE O21 90.016 6.122 -BJ5 O32 FE O22 180.0 10.177 -BJ5 O21 FE O22 90.016 6.122 +BJ5 O12 FE O11 90.02 6.12 +BJ5 O12 FE O31 180.0 10.18 +BJ5 O12 FE O32 90.02 6.12 +BJ5 O12 FE O21 90.02 6.12 +BJ5 O12 FE O22 90.02 6.12 +BJ5 O11 FE O31 90.02 6.12 +BJ5 O11 FE O32 90.02 6.12 +BJ5 O11 FE O21 180.0 10.18 +BJ5 O11 FE O22 90.02 6.12 +BJ5 O31 FE O32 90.02 6.12 +BJ5 O31 FE O21 90.02 6.12 +BJ5 O31 FE O22 90.02 6.12 +BJ5 O32 FE O21 90.02 6.12 +BJ5 O32 FE O22 180.0 10.18 +BJ5 O21 FE O22 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -488,41 +487,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BJ5 sp2_sp2_1 C13 C14 N12 C15 180.000 5.0 2 -BJ5 sp2_sp2_4 O13 C14 N12 H6 180.000 5.0 2 -BJ5 sp2_sp3_14 C14 N12 C15 C16 120.000 20.0 6 -BJ5 sp3_sp3_34 N12 C15 C16 C17 180.000 10.0 3 -BJ5 sp3_sp3_52 C15 C16 C17 C18 180.000 10.0 3 -BJ5 sp3_sp3_70 C16 C17 C18 C19 180.000 10.0 3 -BJ5 sp3_sp3_79 C17 C18 C19 N21 180.000 10.0 3 -BJ5 sp2_sp3_32 O21 N21 C19 C18 120.000 20.0 6 -BJ5 sp2_sp2_13 C22 C21 N21 C19 180.000 5.0 2 -BJ5 sp2_sp2_16 O22 C21 N21 O21 180.000 5.0 2 -BJ5 sp2_sp3_38 O22 C21 C22 C23 120.000 20.0 6 -BJ5 sp3_sp3_88 C21 C22 C23 C24 180.000 10.0 3 -BJ5 sp2_sp3_50 N22 C24 C23 C22 120.000 20.0 6 -BJ5 sp2_sp2_17 C23 C24 N22 C25 180.000 5.0 2 -BJ5 sp2_sp2_20 O23 C24 N22 H22 180.000 5.0 2 -BJ5 sp2_sp3_56 C24 N22 C25 C26 120.000 20.0 6 -BJ5 sp3_sp3_124 N22 C25 C26 C27 180.000 10.0 3 -BJ5 sp3_sp3_115 C25 C26 C27 C28 180.000 10.0 3 -BJ5 sp3_sp3_106 C26 C27 C28 C29 180.000 10.0 3 -BJ5 sp3_sp3_97 C27 C28 C29 N31 180.000 10.0 3 -BJ5 sp2_sp3_44 C31 N31 C29 C28 120.000 20.0 6 -BJ5 sp2_sp2_9 C32 C31 N31 C29 180.000 5.0 2 -BJ5 sp2_sp2_12 O32 C31 N31 O31 180.000 5.0 2 -BJ5 sp2_sp3_25 O32 C31 C32 H34 0.000 20.0 6 -BJ5 sp3_sp3_61 N11 C39 C40 C41 180.000 10.0 3 -BJ5 sp3_sp3_43 C39 C40 C41 C42 180.000 10.0 3 -BJ5 sp3_sp3_19 C40 C41 C42 C43 180.000 10.0 3 -BJ5 sp3_sp3_10 C41 C42 C43 N44 180.000 10.0 3 -BJ5 sp3_sp3_28 C42 C43 N44 H47 180.000 10.0 3 -BJ5 sp2_sp3_20 C11 N11 C39 C40 120.000 20.0 6 -BJ5 sp2_sp2_5 C12 C11 N11 C39 180.000 5.0 2 -BJ5 sp2_sp2_8 O12 C11 N11 O11 180.000 5.0 2 -BJ5 sp2_sp3_8 O12 C11 C12 C13 120.000 20.0 6 -BJ5 sp3_sp3_1 C11 C12 C13 C14 180.000 10.0 3 -BJ5 sp2_sp3_2 O13 C14 C13 C12 120.000 20.0 6 +BJ5 sp2_sp2_1 O13 C14 N12 C15 0.000 5.0 2 +BJ5 sp2_sp3_1 C14 N12 C15 C16 120.000 20.0 6 +BJ5 sp3_sp3_1 N12 C15 C16 C17 180.000 10.0 3 +BJ5 sp3_sp3_2 C15 C16 C17 C18 180.000 10.0 3 +BJ5 sp3_sp3_3 C16 C17 C18 C19 180.000 10.0 3 +BJ5 sp3_sp3_4 C17 C18 C19 N21 180.000 10.0 3 +BJ5 sp2_sp3_2 O21 N21 C19 C18 120.000 20.0 6 +BJ5 sp2_sp2_2 O22 C21 N21 O21 180.000 5.0 2 +BJ5 sp2_sp3_3 O22 C21 C22 C23 120.000 20.0 6 +BJ5 sp3_sp3_5 C21 C22 C23 C24 180.000 10.0 3 +BJ5 sp2_sp3_4 N22 C24 C23 C22 120.000 20.0 6 +BJ5 sp2_sp2_3 C23 C24 N22 C25 180.000 5.0 2 +BJ5 sp2_sp3_5 C24 N22 C25 C26 120.000 20.0 6 +BJ5 sp3_sp3_6 N22 C25 C26 C27 180.000 10.0 3 +BJ5 sp3_sp3_7 C25 C26 C27 C28 180.000 10.0 3 +BJ5 sp3_sp3_8 C26 C27 C28 C29 180.000 10.0 3 +BJ5 sp3_sp3_9 C27 C28 C29 N31 180.000 10.0 3 +BJ5 sp2_sp3_6 C31 N31 C29 C28 120.000 20.0 6 +BJ5 sp2_sp2_4 O32 C31 N31 O31 180.000 5.0 2 +BJ5 sp2_sp3_7 O32 C31 C32 H34 0.000 20.0 6 +BJ5 sp3_sp3_10 N11 C39 C40 C41 180.000 10.0 3 +BJ5 sp3_sp3_11 C39 C40 C41 C42 180.000 10.0 3 +BJ5 sp3_sp3_12 C40 C41 C42 C43 180.000 10.0 3 +BJ5 sp3_sp3_13 C41 C42 C43 N44 180.000 10.0 3 +BJ5 sp3_sp3_14 C42 C43 N44 H47 180.000 10.0 3 +BJ5 sp2_sp3_8 C11 N11 C39 C40 120.000 20.0 6 +BJ5 sp2_sp2_5 C12 C11 N11 C39 180.000 5.0 2 +BJ5 sp2_sp3_9 O12 C11 C12 C13 120.000 20.0 6 +BJ5 sp3_sp3_15 C11 C12 C13 C14 180.000 10.0 3 +BJ5 sp2_sp3_10 O13 C14 C13 C12 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -575,14 +569,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BJ5 acedrg 290 "dictionary generator" -BJ5 acedrg_database 12 "data source" -BJ5 rdkit 2019.09.1 "Chemoinformatics tool" -BJ5 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BJ5 servalcat 0.4.62 'optimization tool' +BJ5 acedrg 311 'dictionary generator' +BJ5 'acedrg_database' 12 'data source' +BJ5 rdkit 2019.09.1 'Chemoinformatics tool' +BJ5 servalcat 0.4.93 'optimization tool' +BJ5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BJ8.cif b/b/BJ8.cif index 6fc41e01ca..fffa5323f9 100644 --- a/b/BJ8.cif +++ b/b/BJ8.cif @@ -13,29 +13,30 @@ data_comp_BJ8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BJ8 S1 S S -2.00 -24.204 -19.715 -13.562 -BJ8 S2 S S -2.00 -20.493 -19.701 -13.380 -BJ8 S3 S S -2.00 -22.501 -19.282 -10.283 -BJ8 S4 S S -2.00 -22.413 -22.578 -12.013 -BJ8 S5 S S -2.00 -15.808 -21.275 -9.231 -BJ8 S6 S S -2.00 -16.775 -22.416 -12.640 -BJ8 S7 S S -2.00 -17.089 -18.830 -11.723 -BJ8 S8 S S -2.00 -13.724 -20.342 -12.163 -BJ8 S9 S S -2.00 -19.394 -21.330 -10.228 -BJ8 FE1 FE FE 0.00 -21.200 -20.722 -11.479 -BJ8 FE2 FE FE 0.00 -23.677 -20.726 -11.599 -BJ8 FE3 FE FE 0.00 -22.340 -21.007 -13.663 -BJ8 FE4 FE FE 0.00 -22.392 -18.813 -12.511 -BJ8 FE5 FE FE 0.00 -15.878 -20.338 -12.911 -BJ8 FE6 FE FE 0.00 -15.228 -19.581 -10.642 -BJ8 FE7 FE FE 0.00 -15.020 -21.970 -11.255 -BJ8 FE8 FE FE 0.00 -17.265 -20.960 -10.956 +BJ8 S1 S1 S S -2.00 -24.204 -19.715 -13.562 +BJ8 S2 S2 S S -2.00 -20.493 -19.701 -13.380 +BJ8 S3 S3 S S -2.00 -22.501 -19.282 -10.283 +BJ8 S4 S4 S S -2.00 -22.413 -22.578 -12.013 +BJ8 S5 S5 S S -2.00 -15.808 -21.275 -9.231 +BJ8 S6 S6 S S -2.00 -16.775 -22.416 -12.640 +BJ8 S7 S7 S S -2.00 -17.089 -18.830 -11.723 +BJ8 S8 S8 S S -2.00 -13.724 -20.342 -12.163 +BJ8 S9 S9 S S -2.00 -19.394 -21.330 -10.228 +BJ8 FE1 FE1 FE FE 0.00 -21.200 -20.722 -11.479 +BJ8 FE2 FE2 FE FE 0.00 -23.677 -20.726 -11.599 +BJ8 FE3 FE3 FE FE 0.00 -22.340 -21.007 -13.663 +BJ8 FE4 FE4 FE FE 0.00 -22.392 -18.813 -12.511 +BJ8 FE5 FE5 FE FE 0.00 -15.878 -20.338 -12.911 +BJ8 FE6 FE6 FE FE 0.00 -15.228 -19.581 -10.642 +BJ8 FE7 FE7 FE FE 0.00 -15.020 -21.970 -11.255 +BJ8 FE8 FE8 FE FE 0.00 -17.265 -20.960 -10.956 loop_ _chem_comp_bond.comp_id @@ -78,11 +79,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BJ8 acedrg 302 'dictionary generator' +BJ8 acedrg 311 'dictionary generator' BJ8 'acedrg_database' 12 'data source' BJ8 rdkit 2019.09.1 'Chemoinformatics tool' -BJ8 servalcat 0.4.92 'optimization tool' -BJ8 metalCoord 0.1.51 'metal coordination analysis' +BJ8 metalCoord 0.1.63 'metal coordination analysis' +BJ8 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -91,33 +92,33 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BJ8 S4 FE1 S2 109.495 7.609 -BJ8 S4 FE1 S3 109.495 7.609 -BJ8 S4 FE1 S9 109.495 7.609 -BJ8 S2 FE1 S3 109.495 7.609 -BJ8 S2 FE1 S9 109.495 7.609 -BJ8 S3 FE1 S9 109.495 7.609 -BJ8 S4 FE2 S1 109.495 7.609 -BJ8 S4 FE2 S3 109.495 7.609 -BJ8 S1 FE2 S3 109.495 7.609 -BJ8 S4 FE3 S1 109.495 7.609 -BJ8 S4 FE3 S2 109.495 7.609 -BJ8 S1 FE3 S2 109.495 7.609 -BJ8 S1 FE4 S2 109.495 7.609 -BJ8 S1 FE4 S3 109.495 7.609 -BJ8 S2 FE4 S3 109.495 7.609 -BJ8 S6 FE5 S7 109.495 7.609 -BJ8 S6 FE5 S8 109.495 7.609 -BJ8 S7 FE5 S8 109.495 7.609 -BJ8 S7 FE6 S8 109.495 7.609 -BJ8 S7 FE6 S5 109.495 7.609 -BJ8 S8 FE6 S5 109.495 7.609 -BJ8 S6 FE7 S8 109.495 7.609 -BJ8 S6 FE7 S5 109.495 7.609 -BJ8 S8 FE7 S5 109.495 7.609 -BJ8 S6 FE8 S7 109.495 7.609 -BJ8 S6 FE8 S9 109.495 7.609 -BJ8 S6 FE8 S5 109.495 7.609 -BJ8 S7 FE8 S9 109.495 7.609 -BJ8 S7 FE8 S5 109.495 7.609 -BJ8 S9 FE8 S5 109.495 7.609 +BJ8 S4 FE1 S2 109.5 7.61 +BJ8 S4 FE1 S3 109.5 7.61 +BJ8 S4 FE1 S9 109.5 7.61 +BJ8 S2 FE1 S3 109.5 7.61 +BJ8 S2 FE1 S9 109.5 7.61 +BJ8 S3 FE1 S9 109.5 7.61 +BJ8 S4 FE2 S1 109.5 7.61 +BJ8 S4 FE2 S3 109.5 7.61 +BJ8 S1 FE2 S3 109.5 7.61 +BJ8 S4 FE3 S1 109.5 7.61 +BJ8 S4 FE3 S2 109.5 7.61 +BJ8 S1 FE3 S2 109.5 7.61 +BJ8 S1 FE4 S2 109.5 7.61 +BJ8 S1 FE4 S3 109.5 7.61 +BJ8 S2 FE4 S3 109.5 7.61 +BJ8 S6 FE5 S7 109.5 7.61 +BJ8 S6 FE5 S8 109.5 7.61 +BJ8 S7 FE5 S8 109.5 7.61 +BJ8 S7 FE6 S8 109.5 7.61 +BJ8 S7 FE6 S5 109.5 7.61 +BJ8 S8 FE6 S5 109.5 7.61 +BJ8 S6 FE7 S8 109.5 7.61 +BJ8 S6 FE7 S5 109.5 7.61 +BJ8 S8 FE7 S5 109.5 7.61 +BJ8 S6 FE8 S7 109.5 7.61 +BJ8 S6 FE8 S9 109.5 7.61 +BJ8 S6 FE8 S5 109.5 7.61 +BJ8 S7 FE8 S9 109.5 7.61 +BJ8 S7 FE8 S5 109.5 7.61 +BJ8 S9 FE8 S5 109.5 7.61 diff --git a/b/BOZ.cif b/b/BOZ.cif index 178fd5cd34..d1b3cb823d 100644 --- a/b/BOZ.cif +++ b/b/BOZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BOZ BOZ "BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANONE ZINC" NON-POLYMER 44 26 . data_comp_BOZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BOZ ZN ZN ZN ZN 0.00 43.509 22.747 48.398 -BOZ C1 C1 C CR6 0 45.673 19.593 52.658 -BOZ C2 C2 C CR16 0 45.955 19.400 51.298 -BOZ C3 C3 C CR16 0 45.663 20.345 50.342 -BOZ C4 C4 C CR56 0 45.065 21.532 50.756 -BOZ C5 C5 C CR56 0 44.776 21.743 52.105 -BOZ C6 C6 C CR16 0 45.074 20.785 53.063 -BOZ C7 C7 C CH1 0 46.011 18.520 53.692 -BOZ N1 N1 N N32 0 46.982 19.021 54.669 -BOZ N2 N2 N N32 0 44.796 18.020 54.343 -BOZ N3 N3 N NRD5 0 44.667 22.640 50.025 -BOZ N4 N4 N NR15 0 44.202 22.989 52.168 -BOZ C8 C8 C CR5 0 44.156 23.490 50.901 -BOZ "C1'" C1' C CR6 0 43.280 27.602 45.282 -BOZ "C2'" C2' C CR16 0 43.808 26.380 44.842 -BOZ "C3'" C3' C CR16 0 44.083 25.341 45.700 -BOZ "C4'" C4' C CR56 0 43.823 25.526 47.055 -BOZ "C5'" C5' C CR56 0 43.298 26.734 47.514 -BOZ "C6'" C6' C CR16 0 43.023 27.778 46.641 -BOZ "C7'" C7' C CH1 0 42.992 28.725 44.286 -BOZ "N1'" N1' N N32 0 44.215 29.132 43.586 -BOZ "N2'" N2' N N32 0 41.935 28.346 43.342 -BOZ "N3'" N3' N NRD5 0 43.999 24.667 48.129 -BOZ "N4'" N4' N NR15 0 43.165 26.585 48.873 -BOZ "C8'" C8' C CR5 0 43.596 25.334 49.198 -BOZ C9 C9 C C 0 43.602 24.813 50.574 -BOZ O9 O9 O O 0 43.128 25.502 51.476 -BOZ H2 H2 H H 0 46.358 18.598 51.025 -BOZ H3 H3 H H 0 45.861 20.195 49.435 -BOZ H6 H6 H H 0 44.875 20.935 53.977 -BOZ H7 H7 H H 0 46.428 17.762 53.217 -BOZ HN11 HN11 H H 0 47.228 18.371 55.257 -BOZ HN12 HN12 H H 0 47.737 19.327 54.263 -BOZ HN21 HN21 H H 0 44.198 17.701 53.736 -BOZ HN22 HN22 H H 0 44.984 17.350 54.929 -BOZ HN4 HN4 H H 0 43.913 23.394 52.902 -BOZ "H2'" H2' H H 0 43.981 26.263 43.927 -BOZ "H3'" H3' H H 0 44.437 24.529 45.382 -BOZ "H6'" H6' H H 0 42.667 28.595 46.961 -BOZ "H7'" H7' H H 0 42.669 29.505 44.796 -BOZ "H1'1" H1'1 H H 0 44.062 29.838 43.034 -BOZ "H1'2" H1'2 H H 0 44.870 29.373 44.170 -BOZ "H2'1" H2'1 H H 0 41.192 28.034 43.765 -BOZ "H2'2" H2'2 H H 0 42.211 27.719 42.743 -BOZ "HN4'" HN4' H H 0 42.854 27.196 49.436 +BOZ ZN ZN ZN ZN 0.00 44.189 22.603 48.115 +BOZ C1 C1 C CR6 0 45.176 19.582 52.890 +BOZ C2 C2 C CR16 0 44.997 19.197 51.553 +BOZ C3 C3 C CR16 0 44.767 20.106 50.547 +BOZ C4 C4 C CR56 0 44.713 21.456 50.884 +BOZ C5 C5 C CR56 0 44.889 21.859 52.208 +BOZ C6 C6 C CR16 0 45.120 20.935 53.217 +BOZ C7 C7 C CH1 0 45.430 18.544 53.981 +BOZ N1 N1 N N32 0 46.740 18.749 54.606 +BOZ N2 N2 N N32 0 44.350 18.555 54.973 +BOZ N3 N3 N NRD5 1 44.500 22.573 50.091 +BOZ N4 N4 N NR15 0 44.778 23.227 52.194 +BOZ C8 C8 C CR5 0 44.546 23.613 50.908 +BOZ "C1'" C1' C CR6 0 43.340 27.429 45.130 +BOZ "C2'" C2' C CR16 0 43.387 26.080 44.746 +BOZ "C3'" C3' C CR16 0 43.609 25.062 45.645 +BOZ "C4'" C4' C CR56 0 43.791 25.400 46.983 +BOZ "C5'" C5' C CR56 0 43.747 26.735 47.385 +BOZ "C6'" C6' C CR16 0 43.523 27.756 46.472 +BOZ "C7'" C7' C CH1 0 43.091 28.522 44.092 +BOZ "N1'" N1' N N32 0 44.096 28.480 43.025 +BOZ "N2'" N2' N N32 0 41.730 28.436 43.551 +BOZ "N3'" N3' N NRD5 1 44.027 24.597 48.089 +BOZ "N4'" N4' N NR15 0 43.960 26.718 48.741 +BOZ "C8'" C8' C CR5 0 44.123 25.419 49.121 +BOZ C9 C9 C C 0 44.373 25.021 50.515 +BOZ O9 O9 O O 0 44.439 25.892 51.381 +BOZ H2 H2 H H 0 45.034 18.286 51.332 +BOZ H3 H3 H H 0 44.649 19.826 49.656 +BOZ H6 H6 H H 0 45.239 21.217 54.114 +BOZ H7 H7 H H 0 45.437 17.653 53.557 +BOZ HN11 HN11 H H 0 46.920 18.104 55.222 +BOZ HN12 HN12 H H 0 47.410 18.738 53.990 +BOZ HN21 HN21 H H 0 43.538 18.417 54.586 +BOZ HN22 HN22 H H 0 44.471 17.910 55.604 +BOZ HN4 HN4 H H 0 44.846 23.763 52.898 +BOZ "H2'" H2' H H 0 43.264 25.861 43.843 +BOZ "H3'" H3' H H 0 43.637 24.165 45.364 +BOZ "H6'" H6' H H 0 43.495 28.659 46.755 +BOZ "H7'" H7' H H 0 43.176 29.394 44.546 +BOZ "H1'1" H1'1 H H 0 43.985 29.166 42.437 +BOZ "H1'2" H1'2 H H 0 44.940 28.535 43.359 +BOZ "H2'1" H2'1 H H 0 41.100 28.414 44.208 +BOZ "H2'2" H2'2 H H 0 41.614 27.709 43.017 +BOZ "HN4'" HN4' H H 0 43.987 27.427 49.274 loop_ _chem_comp_tree.comp_id @@ -183,8 +182,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BOZ "N3'" ZN SING n 2.01 0.03 2.01 0.03 -BOZ ZN N3 SING n 2.01 0.03 2.01 0.03 +BOZ "N3'" ZN SINGLE n 2.01 0.03 2.01 0.03 +BOZ ZN N3 SINGLE n 2.01 0.03 2.01 0.03 BOZ C1 C2 DOUBLE y 1.396 0.0173 1.396 0.0173 BOZ C1 C6 SINGLE y 1.392 0.0106 1.392 0.0106 BOZ C1 C7 SINGLE n 1.524 0.0100 1.524 0.0100 @@ -240,84 +239,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BOZ C2 C1 C6 119.358 1.50 -BOZ C2 C1 C7 120.602 3.00 -BOZ C6 C1 C7 120.041 3.00 -BOZ C1 C2 C3 122.170 1.50 -BOZ C1 C2 H2 119.135 1.50 -BOZ C3 C2 H2 118.696 1.50 -BOZ C2 C3 C4 117.932 1.50 -BOZ C2 C3 H3 121.132 1.50 -BOZ C4 C3 H3 120.936 1.50 -BOZ C3 C4 C5 120.348 1.50 -BOZ C3 C4 N3 130.223 1.50 -BOZ C5 C4 N3 109.429 1.50 -BOZ C4 C5 C6 121.444 1.50 -BOZ C4 C5 N4 105.551 1.50 -BOZ C6 C5 N4 133.005 1.50 -BOZ C1 C6 C5 118.748 1.50 -BOZ C1 C6 H6 120.415 1.50 -BOZ C5 C6 H6 120.837 1.50 -BOZ C1 C7 N1 112.385 3.00 -BOZ C1 C7 N2 112.385 3.00 -BOZ C1 C7 H7 108.413 1.50 -BOZ N1 C7 N2 114.720 3.00 -BOZ N1 C7 H7 109.059 1.56 -BOZ N2 C7 H7 109.059 1.56 -BOZ C7 N1 HN11 111.478 3.00 -BOZ C7 N1 HN12 111.478 3.00 -BOZ HN11 N1 HN12 107.839 3.00 -BOZ C7 N2 HN21 111.478 3.00 -BOZ C7 N2 HN22 111.478 3.00 -BOZ HN21 N2 HN22 107.839 3.00 -BOZ C4 N3 C8 105.898 1.50 -BOZ C5 N4 C8 107.415 1.50 -BOZ C5 N4 HN4 126.302 3.00 -BOZ C8 N4 HN4 126.284 1.50 -BOZ N3 C8 N4 111.708 1.50 -BOZ N3 C8 C9 124.538 3.00 -BOZ N4 C8 C9 123.754 3.00 -BOZ "C2'" "C1'" "C6'" 119.358 1.50 -BOZ "C2'" "C1'" "C7'" 120.602 3.00 -BOZ "C6'" "C1'" "C7'" 120.041 3.00 -BOZ "C1'" "C2'" "C3'" 122.170 1.50 -BOZ "C1'" "C2'" "H2'" 119.135 1.50 -BOZ "C3'" "C2'" "H2'" 118.696 1.50 -BOZ "C2'" "C3'" "C4'" 117.932 1.50 -BOZ "C2'" "C3'" "H3'" 121.132 1.50 -BOZ "C4'" "C3'" "H3'" 120.936 1.50 -BOZ "C3'" "C4'" "C5'" 120.348 1.50 -BOZ "C3'" "C4'" "N3'" 130.223 1.50 -BOZ "C5'" "C4'" "N3'" 109.429 1.50 -BOZ "C4'" "C5'" "C6'" 121.444 1.50 -BOZ "C4'" "C5'" "N4'" 105.551 1.50 -BOZ "C6'" "C5'" "N4'" 133.005 1.50 -BOZ "C1'" "C6'" "C5'" 118.748 1.50 -BOZ "C1'" "C6'" "H6'" 120.415 1.50 -BOZ "C5'" "C6'" "H6'" 120.837 1.50 -BOZ "C1'" "C7'" "N1'" 112.385 3.00 -BOZ "C1'" "C7'" "N2'" 112.385 3.00 -BOZ "C1'" "C7'" "H7'" 108.413 1.50 -BOZ "N1'" "C7'" "N2'" 114.720 3.00 -BOZ "N1'" "C7'" "H7'" 109.059 1.56 -BOZ "N2'" "C7'" "H7'" 109.059 1.56 -BOZ "C7'" "N1'" "H1'1" 111.478 3.00 -BOZ "C7'" "N1'" "H1'2" 111.478 3.00 -BOZ "H1'1" "N1'" "H1'2" 107.839 3.00 -BOZ "C7'" "N2'" "H2'1" 111.478 3.00 -BOZ "C7'" "N2'" "H2'2" 111.478 3.00 -BOZ "H2'1" "N2'" "H2'2" 107.839 3.00 -BOZ "C4'" "N3'" "C8'" 105.898 1.50 -BOZ "C5'" "N4'" "C8'" 107.415 1.50 -BOZ "C5'" "N4'" "HN4'" 126.302 3.00 -BOZ "C8'" "N4'" "HN4'" 126.284 1.50 -BOZ "N3'" "C8'" "N4'" 111.708 1.50 -BOZ "N3'" "C8'" C9 124.538 3.00 -BOZ "N4'" "C8'" C9 123.754 3.00 -BOZ C8 C9 "C8'" 120.478 3.00 -BOZ C8 C9 O9 119.761 1.50 -BOZ "C8'" C9 O9 119.761 1.50 -BOZ N3 ZN "N3'" 108.236 6.797 +BOZ ZN "N3'" "C4'" 127.0510 5.0 +BOZ ZN "N3'" "C8'" 127.0510 5.0 +BOZ ZN N3 C4 127.0510 5.0 +BOZ ZN N3 C8 127.0510 5.0 +BOZ C2 C1 C6 119.358 1.50 +BOZ C2 C1 C7 120.602 3.00 +BOZ C6 C1 C7 120.041 3.00 +BOZ C1 C2 C3 122.170 1.50 +BOZ C1 C2 H2 119.135 1.50 +BOZ C3 C2 H2 118.696 1.50 +BOZ C2 C3 C4 117.932 1.50 +BOZ C2 C3 H3 121.132 1.50 +BOZ C4 C3 H3 120.936 1.50 +BOZ C3 C4 C5 120.348 1.50 +BOZ C3 C4 N3 130.223 1.50 +BOZ C5 C4 N3 109.429 1.50 +BOZ C4 C5 C6 121.444 1.50 +BOZ C4 C5 N4 105.551 1.50 +BOZ C6 C5 N4 133.005 1.50 +BOZ C1 C6 C5 118.748 1.50 +BOZ C1 C6 H6 120.415 1.50 +BOZ C5 C6 H6 120.837 1.50 +BOZ C1 C7 N1 112.385 3.00 +BOZ C1 C7 N2 112.385 3.00 +BOZ C1 C7 H7 108.413 1.50 +BOZ N1 C7 N2 114.720 3.00 +BOZ N1 C7 H7 109.059 1.56 +BOZ N2 C7 H7 109.059 1.56 +BOZ C7 N1 HN11 111.478 3.00 +BOZ C7 N1 HN12 111.478 3.00 +BOZ HN11 N1 HN12 107.839 3.00 +BOZ C7 N2 HN21 111.478 3.00 +BOZ C7 N2 HN22 111.478 3.00 +BOZ HN21 N2 HN22 107.839 3.00 +BOZ C4 N3 C8 105.898 1.50 +BOZ C5 N4 C8 107.415 1.50 +BOZ C5 N4 HN4 126.302 3.00 +BOZ C8 N4 HN4 126.284 1.50 +BOZ N3 C8 N4 111.708 1.50 +BOZ N3 C8 C9 124.538 3.00 +BOZ N4 C8 C9 123.754 3.00 +BOZ "C2'" "C1'" "C6'" 119.358 1.50 +BOZ "C2'" "C1'" "C7'" 120.602 3.00 +BOZ "C6'" "C1'" "C7'" 120.041 3.00 +BOZ "C1'" "C2'" "C3'" 122.170 1.50 +BOZ "C1'" "C2'" "H2'" 119.135 1.50 +BOZ "C3'" "C2'" "H2'" 118.696 1.50 +BOZ "C2'" "C3'" "C4'" 117.932 1.50 +BOZ "C2'" "C3'" "H3'" 121.132 1.50 +BOZ "C4'" "C3'" "H3'" 120.936 1.50 +BOZ "C3'" "C4'" "C5'" 120.348 1.50 +BOZ "C3'" "C4'" "N3'" 130.223 1.50 +BOZ "C5'" "C4'" "N3'" 109.429 1.50 +BOZ "C4'" "C5'" "C6'" 121.444 1.50 +BOZ "C4'" "C5'" "N4'" 105.551 1.50 +BOZ "C6'" "C5'" "N4'" 133.005 1.50 +BOZ "C1'" "C6'" "C5'" 118.748 1.50 +BOZ "C1'" "C6'" "H6'" 120.415 1.50 +BOZ "C5'" "C6'" "H6'" 120.837 1.50 +BOZ "C1'" "C7'" "N1'" 112.385 3.00 +BOZ "C1'" "C7'" "N2'" 112.385 3.00 +BOZ "C1'" "C7'" "H7'" 108.413 1.50 +BOZ "N1'" "C7'" "N2'" 114.720 3.00 +BOZ "N1'" "C7'" "H7'" 109.059 1.56 +BOZ "N2'" "C7'" "H7'" 109.059 1.56 +BOZ "C7'" "N1'" "H1'1" 111.478 3.00 +BOZ "C7'" "N1'" "H1'2" 111.478 3.00 +BOZ "H1'1" "N1'" "H1'2" 107.839 3.00 +BOZ "C7'" "N2'" "H2'1" 111.478 3.00 +BOZ "C7'" "N2'" "H2'2" 111.478 3.00 +BOZ "H2'1" "N2'" "H2'2" 107.839 3.00 +BOZ "C4'" "N3'" "C8'" 105.898 1.50 +BOZ "C5'" "N4'" "C8'" 107.415 1.50 +BOZ "C5'" "N4'" "HN4'" 126.302 3.00 +BOZ "C8'" "N4'" "HN4'" 126.284 1.50 +BOZ "N3'" "C8'" "N4'" 111.708 1.50 +BOZ "N3'" "C8'" C9 124.538 3.00 +BOZ "N4'" "C8'" C9 123.754 3.00 +BOZ C8 C9 "C8'" 120.478 3.00 +BOZ C8 C9 O9 119.761 1.50 +BOZ "C8'" C9 O9 119.761 1.50 +BOZ N3 ZN "N3'" 108.24 6.8 loop_ _chem_comp_tor.comp_id @@ -329,52 +332,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BOZ const_21 C6 C1 C2 C3 0.000 0.0 1 -BOZ const_24 C7 C1 C2 H2 0.000 0.0 1 -BOZ const_61 C2 C1 C6 C5 0.000 0.0 1 -BOZ const_64 C7 C1 C6 H6 0.000 0.0 1 -BOZ sp2_sp3_2 C2 C1 C7 N1 -90.000 20.0 6 -BOZ const_55 N3 C8 N4 C5 0.000 0.0 1 -BOZ const_58 C9 C8 N4 HN4 0.000 0.0 1 -BOZ sp2_sp2_67 N4 C8 C9 "C8'" 180.000 5.0 2 -BOZ sp2_sp2_70 N3 C8 C9 O9 180.000 5.0 2 -BOZ const_sp2_sp2_1 "C6'" "C1'" "C2'" "C3'" 0.000 0.0 1 -BOZ const_sp2_sp2_4 "C7'" "C1'" "C2'" "H2'" 0.000 0.0 1 -BOZ const_71 "C2'" "C1'" "C6'" "C5'" 0.000 0.0 1 -BOZ const_74 "C7'" "C1'" "C6'" "H6'" 0.000 0.0 1 -BOZ sp2_sp3_8 "C2'" "C1'" "C7'" "N1'" -90.000 20.0 6 -BOZ const_sp2_sp2_5 "C1'" "C2'" "C3'" "C4'" 0.000 0.0 1 -BOZ const_sp2_sp2_8 "H2'" "C2'" "C3'" "H3'" 0.000 0.0 1 -BOZ const_sp2_sp2_9 "C2'" "C3'" "C4'" "C5'" 0.000 0.0 1 -BOZ const_12 "H3'" "C3'" "C4'" "N3'" 0.000 0.0 1 -BOZ const_13 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 -BOZ const_16 "N3'" "C4'" "C5'" "N4'" 0.000 0.0 1 -BOZ const_75 "C5'" "C4'" "N3'" "C8'" 0.000 0.0 1 -BOZ const_17 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 -BOZ const_20 "N4'" "C5'" "C6'" "H6'" 0.000 0.0 1 -BOZ const_41 "C4'" "C5'" "N4'" "C8'" 0.000 0.0 1 -BOZ const_44 "C6'" "C5'" "N4'" "HN4'" 0.000 0.0 1 -BOZ sp3_sp3_15 "N2'" "C7'" "N1'" "H1'1" 60.000 10.0 3 -BOZ sp3_sp3_19 "N1'" "C7'" "N2'" "H2'1" 180.000 10.0 3 -BOZ const_25 C1 C2 C3 C4 0.000 0.0 1 -BOZ const_28 H2 C2 C3 H3 0.000 0.0 1 -BOZ const_49 "N4'" "C8'" "N3'" "C4'" 0.000 0.0 1 -BOZ const_45 "N3'" "C8'" "N4'" "C5'" 0.000 0.0 1 -BOZ const_48 C9 "C8'" "N4'" "HN4'" 0.000 0.0 1 -BOZ sp2_sp2_77 "N4'" "C8'" C9 C8 180.000 5.0 2 -BOZ sp2_sp2_80 "N3'" "C8'" C9 O9 180.000 5.0 2 -BOZ const_29 C2 C3 C4 C5 0.000 0.0 1 -BOZ const_32 H3 C3 C4 N3 0.000 0.0 1 -BOZ const_33 C3 C4 C5 C6 0.000 0.0 1 -BOZ const_36 N3 C4 C5 N4 0.000 0.0 1 -BOZ const_65 C5 C4 N3 C8 0.000 0.0 1 -BOZ const_51 C4 C5 N4 C8 0.000 0.0 1 -BOZ const_54 C6 C5 N4 HN4 0.000 0.0 1 -BOZ const_37 C4 C5 C6 C1 0.000 0.0 1 -BOZ const_40 N4 C5 C6 H6 0.000 0.0 1 -BOZ sp3_sp3_3 N2 C7 N1 HN11 60.000 10.0 3 -BOZ sp3_sp3_7 N1 C7 N2 HN21 180.000 10.0 3 -BOZ const_59 N4 C8 N3 C4 0.000 0.0 1 +BOZ const_0 C7 C1 C2 C3 180.000 0.0 1 +BOZ const_1 C7 C1 C6 C5 180.000 0.0 1 +BOZ sp2_sp3_1 C2 C1 C7 N1 -90.000 20.0 6 +BOZ const_2 C9 C8 N4 C5 180.000 0.0 1 +BOZ sp2_sp2_1 N3 C8 C9 O9 180.000 5.0 2 +BOZ const_3 "C7'" "C1'" "C2'" "C3'" 180.000 0.0 1 +BOZ const_4 "C7'" "C1'" "C6'" "C5'" 180.000 0.0 1 +BOZ sp2_sp3_2 "C2'" "C1'" "C7'" "N1'" -90.000 20.0 6 +BOZ const_5 "C1'" "C2'" "C3'" "C4'" 0.000 0.0 1 +BOZ const_6 "C2'" "C3'" "C4'" "C5'" 0.000 0.0 1 +BOZ const_7 "C3'" "C4'" "C5'" "C6'" 0.000 0.0 1 +BOZ const_8 "C3'" "C4'" "N3'" "C8'" 180.000 0.0 1 +BOZ const_9 "C4'" "C5'" "C6'" "C1'" 0.000 0.0 1 +BOZ const_10 "C4'" "C5'" "N4'" "C8'" 0.000 0.0 1 +BOZ sp3_sp3_1 "N2'" "C7'" "N1'" "H1'1" 60.000 10.0 3 +BOZ sp3_sp3_2 "N1'" "C7'" "N2'" "H2'1" 180.000 10.0 3 +BOZ const_11 C1 C2 C3 C4 0.000 0.0 1 +BOZ const_12 C9 "C8'" "N3'" "C4'" 180.000 0.0 1 +BOZ const_13 C9 "C8'" "N4'" "C5'" 180.000 0.0 1 +BOZ sp2_sp2_2 "N3'" "C8'" C9 O9 180.000 5.0 2 +BOZ const_14 C2 C3 C4 C5 0.000 0.0 1 +BOZ const_15 C3 C4 C5 C6 0.000 0.0 1 +BOZ const_16 C3 C4 N3 C8 180.000 0.0 1 +BOZ const_17 C4 C5 N4 C8 0.000 0.0 1 +BOZ const_18 C4 C5 C6 C1 0.000 0.0 1 +BOZ sp3_sp3_3 N2 C7 N1 HN11 60.000 10.0 3 +BOZ sp3_sp3_4 N1 C7 N2 HN21 180.000 10.0 3 +BOZ const_19 C9 C8 N3 C4 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -392,6 +377,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BOZ plan-6 ZN 0.060 +BOZ plan-6 "N3'" 0.060 +BOZ plan-6 "C4'" 0.060 +BOZ plan-6 "C8'" 0.060 +BOZ plan-7 ZN 0.060 +BOZ plan-7 N3 0.060 +BOZ plan-7 C4 0.060 +BOZ plan-7 C8 0.060 BOZ plan-1 C1 0.020 BOZ plan-1 C2 0.020 BOZ plan-1 C3 0.020 @@ -472,14 +465,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BOZ acedrg 290 "dictionary generator" -BOZ acedrg_database 12 "data source" -BOZ rdkit 2019.09.1 "Chemoinformatics tool" -BOZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BOZ servalcat 0.4.62 'optimization tool' +BOZ acedrg 311 'dictionary generator' +BOZ 'acedrg_database' 12 'data source' +BOZ rdkit 2019.09.1 'Chemoinformatics tool' +BOZ servalcat 0.4.93 'optimization tool' +BOZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BPT.cif b/b/BPT.cif index 92f277393c..c6203a1556 100644 --- a/b/BPT.cif +++ b/b/BPT.cif @@ -20,44 +20,44 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BPT PT1 PT1 PT PT 1.00 -9.022 -5.770 -14.215 -BPT PT2 PT2 PT PT 1.00 -10.010 2.849 -14.354 -BPT CL1 CL1 CL CL -1 -7.373 -7.372 -15.407 -BPT N1 N1 N N32 0 -9.959 -4.426 -12.586 -BPT C1 C1 C CH2 0 -10.614 -3.274 -13.230 -BPT C2 C2 C CH2 0 -11.293 -2.284 -12.297 -BPT C3 C3 C CH2 0 -11.932 -1.057 -12.941 -BPT C4 C4 C CH2 0 -11.008 0.107 -13.263 -BPT N2 N2 N N32 0 -11.642 1.285 -13.882 -BPT N3 N3 N N33 0 -7.246 -4.297 -14.097 -BPT N4 N4 N N33 0 -10.519 -7.497 -13.883 -BPT N5 N5 N N33 0 -9.901 1.561 -16.270 -BPT N6 N6 N N33 0 -11.126 4.228 -12.875 -BPT CL2 CL2 CL CL -1 -9.035 4.509 -16.088 -BPT HN11 HN11 H H 0 -9.324 -4.155 -12.036 -BPT HN12 HN12 H H 0 -10.545 -4.899 -12.126 -BPT HC11 HC11 H H 0 -11.281 -3.624 -13.862 -BPT HC12 HC12 H H 0 -9.932 -2.802 -13.759 -BPT HC21 HC21 H H 0 -10.633 -1.985 -11.633 -BPT HC22 HC22 H H 0 -11.990 -2.765 -11.799 -BPT HC31 HC31 H H 0 -12.637 -0.729 -12.341 -BPT HC32 HC32 H H 0 -12.379 -1.333 -13.771 -BPT HC41 HC41 H H 0 -10.300 -0.205 -13.870 -BPT HC42 HC42 H H 0 -10.571 0.405 -12.434 -BPT HN21 HN21 H H 0 -12.045 1.062 -14.634 -BPT HN22 HN22 H H 0 -12.238 1.638 -13.336 -BPT HN31 HN31 H H 0 -7.536 -3.448 -14.055 -BPT HN32 HN32 H H 0 -6.717 -4.375 -14.819 -BPT HN33 HN33 H H 0 -6.746 -4.456 -13.369 -BPT HN41 HN41 H H 0 -11.365 -7.197 -13.908 -BPT HN42 HN42 H H 0 -10.387 -7.887 -13.084 -BPT HN43 HN43 H H 0 -10.429 -8.127 -14.517 -BPT HN51 HN51 H H 0 -10.721 1.410 -16.602 -BPT HN52 HN52 H H 0 -9.519 0.766 -16.100 -BPT HN53 HN53 H H 0 -9.416 1.972 -16.904 -BPT HN61 HN61 H H 0 -12.015 4.145 -12.969 -BPT HN62 HN62 H H 0 -10.911 5.088 -13.015 -BPT HN63 HN63 H H 0 -10.916 4.023 -12.026 +BPT PT1 PT1 PT PT 1.00 -9.044 -5.561 -13.811 +BPT PT2 PT2 PT PT 1.00 -10.556 2.641 -14.621 +BPT CL1 CL1 CL CL -1 -7.807 -6.750 -15.343 +BPT N1 N1 N N32 1 -10.105 -4.510 -12.566 +BPT C1 C1 C CH2 0 -10.553 -3.270 -13.229 +BPT C2 C2 C CH2 0 -11.165 -2.218 -12.317 +BPT C3 C3 C CH2 0 -11.866 -1.038 -12.983 +BPT C4 C4 C CH2 0 -11.006 0.141 -13.412 +BPT N2 N2 N N32 1 -11.741 1.379 -13.733 +BPT N3 N3 N N33 1 -7.414 -4.658 -13.042 +BPT N4 N4 N N33 1 -10.713 -6.629 -14.164 +BPT N5 N5 N N33 1 -11.173 1.842 -16.366 +BPT N6 N6 N N33 1 -10.363 3.550 -12.836 +BPT CL2 CL2 CL CL -1 -9.093 4.081 -15.657 +BPT HN11 HN11 H H 0 -9.592 -4.327 -11.871 +BPT HN12 HN12 H H 0 -10.802 -4.969 -12.282 +BPT HC11 HC11 H H 0 -11.207 -3.526 -13.918 +BPT HC12 HC12 H H 0 -9.780 -2.877 -13.692 +BPT HC21 HC21 H H 0 -10.456 -1.872 -11.731 +BPT HC22 HC22 H H 0 -11.813 -2.666 -11.731 +BPT HC31 HC31 H H 0 -12.550 -0.702 -12.363 +BPT HC32 HC32 H H 0 -12.350 -1.365 -13.773 +BPT HC41 HC41 H H 0 -10.484 -0.118 -14.204 +BPT HC42 HC42 H H 0 -10.364 0.359 -12.698 +BPT HN21 HN21 H H 0 -12.406 1.213 -14.288 +BPT HN22 HN22 H H 0 -12.077 1.729 -12.997 +BPT HN31 HN31 H H 0 -7.530 -3.773 -12.947 +BPT HN32 HN32 H H 0 -6.706 -4.786 -13.578 +BPT HN33 HN33 H H 0 -7.215 -4.999 -12.236 +BPT HN41 HN41 H H 0 -11.417 -6.091 -14.307 +BPT HN42 HN42 H H 0 -10.907 -7.161 -13.466 +BPT HN43 HN43 H H 0 -10.609 -7.150 -14.888 +BPT HN51 HN51 H H 0 -12.047 1.996 -16.503 +BPT HN52 HN52 H H 0 -11.041 0.954 -16.390 +BPT HN53 HN53 H H 0 -10.720 2.204 -17.052 +BPT HN61 HN61 H H 0 -11.146 3.894 -12.563 +BPT HN62 HN62 H H 0 -9.768 4.221 -12.883 +BPT HN63 HN63 H H 0 -10.080 2.972 -12.210 loop_ _chem_comp_tree.comp_id @@ -155,14 +155,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BPT PT1 CL1 SING n 2.590 0.04 2.590 0.04 -BPT PT1 N1 SING n 2.310 0.04 2.310 0.04 -BPT PT1 N3 SING n 2.310 0.04 2.310 0.04 -BPT PT1 N4 SING n 2.310 0.04 2.310 0.04 -BPT N2 PT2 SING n 2.310 0.04 2.310 0.04 -BPT PT2 N5 SING n 2.310 0.04 2.310 0.04 -BPT PT2 N6 SING n 2.310 0.04 2.310 0.04 -BPT PT2 CL2 SING n 2.590 0.04 2.590 0.04 +BPT PT1 CL1 SINGLE n 2.3 0.02 2.3 0.02 +BPT PT1 N1 SINGLE n 1.94 0.02 1.94 0.02 +BPT PT1 N3 SINGLE n 2.01 0.03 2.01 0.03 +BPT PT1 N4 SINGLE n 2.01 0.03 2.01 0.03 +BPT N2 PT2 SINGLE n 1.94 0.02 1.94 0.02 +BPT PT2 N5 SINGLE n 2.01 0.03 2.01 0.03 +BPT PT2 N6 SINGLE n 2.01 0.03 2.01 0.03 +BPT PT2 CL2 SINGLE n 2.3 0.02 2.3 0.02 BPT N1 C1 SINGLE n 1.467 0.0200 1.467 0.0200 BPT C1 C2 SINGLE n 1.513 0.0142 1.513 0.0142 BPT C2 C3 SINGLE n 1.521 0.0100 1.521 0.0100 @@ -200,66 +200,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BPT PT1 N1 C1 109.47 5.0 -BPT PT1 N1 HN11 109.47 5.0 -BPT PT1 N1 HN12 109.47 5.0 -BPT PT1 N3 HN31 109.47 5.0 -BPT PT1 N3 HN32 109.47 5.0 -BPT PT1 N3 HN33 109.47 5.0 -BPT PT1 N4 HN41 109.47 5.0 -BPT PT1 N4 HN42 109.47 5.0 -BPT PT1 N4 HN43 109.47 5.0 -BPT PT2 N2 C4 109.47 5.0 -BPT PT2 N2 HN21 109.47 5.0 -BPT PT2 N2 HN22 109.47 5.0 -BPT PT2 N5 HN51 109.47 5.0 -BPT PT2 N5 HN52 109.47 5.0 -BPT PT2 N5 HN53 109.47 5.0 -BPT PT2 N6 HN61 109.47 5.0 -BPT PT2 N6 HN62 109.47 5.0 -BPT PT2 N6 HN63 109.47 5.0 -BPT C1 N1 HN11 109.340 3.00 -BPT C1 N1 HN12 109.340 3.00 -BPT HN11 N1 HN12 108.079 3.00 -BPT N1 C1 C2 114.066 3.00 -BPT N1 C1 HC11 108.448 3.00 -BPT N1 C1 HC12 108.448 3.00 -BPT C2 C1 HC11 109.277 3.00 -BPT C2 C1 HC12 109.277 3.00 -BPT HC11 C1 HC12 107.705 3.00 -BPT C1 C2 C3 114.281 3.00 -BPT C1 C2 HC21 108.846 1.54 -BPT C1 C2 HC22 108.846 1.54 -BPT C3 C2 HC21 108.910 1.50 -BPT C3 C2 HC22 108.910 1.50 -BPT HC21 C2 HC22 107.958 2.23 -BPT C2 C3 C4 114.281 3.00 -BPT C2 C3 HC31 108.910 1.50 -BPT C2 C3 HC32 108.910 1.50 -BPT C4 C3 HC31 108.846 1.54 -BPT C4 C3 HC32 108.846 1.54 -BPT HC31 C3 HC32 107.958 2.23 -BPT C3 C4 N2 114.066 3.00 -BPT C3 C4 HC41 109.277 3.00 -BPT C3 C4 HC42 109.277 3.00 -BPT N2 C4 HC41 108.448 3.00 -BPT N2 C4 HC42 108.448 3.00 -BPT HC41 C4 HC42 107.705 3.00 -BPT C4 N2 HN21 109.340 3.00 -BPT C4 N2 HN22 109.340 3.00 -BPT HN21 N2 HN22 108.079 3.00 -BPT HN31 N3 HN32 107.512 3.00 -BPT HN31 N3 HN33 107.512 3.00 -BPT HN32 N3 HN33 107.512 3.00 -BPT HN41 N4 HN42 107.512 3.00 -BPT HN41 N4 HN43 107.512 3.00 -BPT HN42 N4 HN43 107.512 3.00 -BPT HN51 N5 HN52 107.512 3.00 -BPT HN51 N5 HN53 107.512 3.00 -BPT HN52 N5 HN53 107.512 3.00 -BPT HN61 N6 HN62 107.512 3.00 -BPT HN61 N6 HN63 107.512 3.00 -BPT HN62 N6 HN63 107.512 3.00 +BPT PT1 N1 C1 109.47 5.0 +BPT PT1 N1 HN11 109.47 5.0 +BPT PT1 N1 HN12 109.47 5.0 +BPT PT1 N3 HN31 109.47 5.0 +BPT PT1 N3 HN32 109.47 5.0 +BPT PT1 N3 HN33 109.47 5.0 +BPT PT1 N4 HN41 109.47 5.0 +BPT PT1 N4 HN42 109.47 5.0 +BPT PT1 N4 HN43 109.47 5.0 +BPT PT2 N2 C4 109.47 5.0 +BPT PT2 N2 HN21 109.47 5.0 +BPT PT2 N2 HN22 109.47 5.0 +BPT PT2 N5 HN51 109.47 5.0 +BPT PT2 N5 HN52 109.47 5.0 +BPT PT2 N5 HN53 109.47 5.0 +BPT PT2 N6 HN61 109.47 5.0 +BPT PT2 N6 HN62 109.47 5.0 +BPT PT2 N6 HN63 109.47 5.0 +BPT C1 N1 HN11 109.340 3.00 +BPT C1 N1 HN12 109.340 3.00 +BPT HN11 N1 HN12 108.079 3.00 +BPT N1 C1 C2 114.066 3.00 +BPT N1 C1 HC11 108.448 3.00 +BPT N1 C1 HC12 108.448 3.00 +BPT C2 C1 HC11 109.277 3.00 +BPT C2 C1 HC12 109.277 3.00 +BPT HC11 C1 HC12 107.705 3.00 +BPT C1 C2 C3 114.281 3.00 +BPT C1 C2 HC21 108.846 1.54 +BPT C1 C2 HC22 108.846 1.54 +BPT C3 C2 HC21 108.910 1.50 +BPT C3 C2 HC22 108.910 1.50 +BPT HC21 C2 HC22 107.958 2.23 +BPT C2 C3 C4 114.281 3.00 +BPT C2 C3 HC31 108.910 1.50 +BPT C2 C3 HC32 108.910 1.50 +BPT C4 C3 HC31 108.846 1.54 +BPT C4 C3 HC32 108.846 1.54 +BPT HC31 C3 HC32 107.958 2.23 +BPT C3 C4 N2 114.066 3.00 +BPT C3 C4 HC41 109.277 3.00 +BPT C3 C4 HC42 109.277 3.00 +BPT N2 C4 HC41 108.448 3.00 +BPT N2 C4 HC42 108.448 3.00 +BPT HC41 C4 HC42 107.705 3.00 +BPT C4 N2 HN21 109.340 3.00 +BPT C4 N2 HN22 109.340 3.00 +BPT HN21 N2 HN22 108.079 3.00 +BPT HN31 N3 HN32 107.512 3.00 +BPT HN31 N3 HN33 107.512 3.00 +BPT HN32 N3 HN33 107.512 3.00 +BPT HN41 N4 HN42 107.512 3.00 +BPT HN41 N4 HN43 107.512 3.00 +BPT HN42 N4 HN43 107.512 3.00 +BPT HN51 N5 HN52 107.512 3.00 +BPT HN51 N5 HN53 107.512 3.00 +BPT HN52 N5 HN53 107.512 3.00 +BPT HN61 N6 HN62 107.512 3.00 +BPT HN61 N6 HN63 107.512 3.00 +BPT HN62 N6 HN63 107.512 3.00 +BPT CL1 PT1 N1 177.99 1.72 +BPT CL1 PT1 N3 95.46 4.22 +BPT CL1 PT1 N4 95.46 4.22 +BPT N1 PT1 N3 84.55 4.67 +BPT N1 PT1 N4 84.55 4.67 +BPT N3 PT1 N4 168.63 7.91 +BPT N2 PT2 N5 84.55 4.67 +BPT N2 PT2 N6 84.55 4.67 +BPT N2 PT2 CL2 177.99 1.72 +BPT N5 PT2 N6 168.63 7.91 +BPT N5 PT2 CL2 95.46 4.22 +BPT N6 PT2 CL2 95.46 4.22 loop_ _chem_comp_tor.comp_id @@ -282,7 +294,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BPT acedrg 300 "dictionary generator" -BPT acedrg_database 12 "data source" -BPT rdkit 2019.09.1 "Chemoinformatics tool" -BPT servalcat 0.4.88 'optimization tool' +BPT acedrg 311 'dictionary generator' +BPT 'acedrg_database' 12 'data source' +BPT rdkit 2019.09.1 'Chemoinformatics tool' +BPT servalcat 0.4.93 'optimization tool' +BPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BTF.cif b/b/BTF.cif index b31ce30bca..63ce89c28a 100644 --- a/b/BTF.cif +++ b/b/BTF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BTF BTF . NON-POLYMER 65 38 . data_comp_BTF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,72 +20,72 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BTF FE1 FE1 FE FE 4.00 4.098 -0.356 -8.428 -BTF C1 C1 C CR6 0 7.920 -0.832 -5.568 -BTF C2 C2 C CR16 0 6.721 -0.493 -4.964 -BTF C3 C3 C CR16 0 5.572 -0.410 -5.727 -BTF N1 N1 N NRD6 0 5.531 -0.632 -7.046 -BTF C4 C4 C CR6 0 6.685 -0.976 -7.638 -BTF C5 C5 C CR16 0 7.888 -1.061 -6.939 -BTF C6 C6 C CR16 0 6.273 -1.523 -11.788 -BTF C7 C7 C CR6 0 7.226 -2.299 -11.150 -BTF C8 C8 C CR16 0 7.372 -2.133 -9.780 -BTF C9 C9 C CR6 0 6.588 -1.198 -9.107 -BTF N2 N2 N NRD6 0 5.643 -0.469 -9.723 -BTF C10 C10 C CR16 0 5.524 -0.630 -11.047 -BTF N3 N3 N NSP 0 1.834 0.164 -10.575 -BTF C11 C11 C C -1 2.727 -0.037 -9.724 -BTF N4 N4 N NSP 0 1.743 -0.170 -6.328 -BTF C12 C12 C C -1 2.675 -0.243 -7.157 -BTF N5 N5 N NSP 0 4.501 2.810 -8.195 -BTF C13 C13 C C -1 4.345 1.573 -8.286 -BTF N6 N6 N NSP 0 3.578 -3.524 -8.626 -BTF C14 C14 C C -1 3.775 -2.291 -8.560 -BTF C15 C15 C CH2 0 8.083 -3.291 -11.900 -BTF C16 C16 C CH2 0 12.465 -3.328 -12.916 -BTF C17 C17 C CH2 0 11.779 -2.293 -12.031 -BTF C18 C18 C C 0 10.480 -2.798 -11.443 -BTF C19 C19 C CH2 0 13.898 -3.008 -13.391 -BTF C20 C20 C CH2 0 15.065 -3.444 -12.492 -BTF C21 C21 C CH1 0 15.408 -4.939 -12.388 -BTF C22 C22 C CH2 0 16.848 -6.929 -11.664 -BTF C23 C23 C CH1 0 15.866 -5.750 -13.654 -BTF C24 C24 C CH1 0 16.627 -7.013 -13.174 -BTF C25 C25 C CR5 0 17.966 -5.828 -14.675 -BTF N7 N7 N NH1 0 9.403 -2.765 -12.237 -BTF O1 O1 O O 0 10.449 -3.234 -10.284 -BTF O2 O2 O O 0 18.931 -5.518 -15.390 -BTF N8 N8 N NH1 0 17.854 -6.949 -13.939 -BTF N9 N9 N NH1 0 16.846 -5.103 -14.500 -BTF S1 S1 S S2 0 16.791 -5.195 -11.235 -BTF C26 C26 C CH3 0 9.205 -0.937 -4.787 -BTF H2 H2 H H 0 6.688 -0.324 -4.040 -BTF H3 H3 H H 0 4.765 -0.179 -5.290 -BTF H4 H4 H H 0 8.680 -1.295 -7.388 -BTF H5 H5 H H 0 6.137 -1.603 -12.714 -BTF H6 H6 H H 0 8.011 -2.640 -9.313 -BTF H7 H7 H H 0 4.878 -0.107 -11.501 -BTF H24 H24 H H 0 7.625 -3.549 -12.730 -BTF H25 H25 H H 0 8.189 -4.101 -11.357 -BTF H26 H26 H H 0 11.911 -3.461 -13.715 -BTF H27 H27 H H 0 12.474 -4.186 -12.436 -BTF H28 H28 H H 0 11.600 -1.487 -12.561 -BTF H29 H29 H H 0 12.383 -2.043 -11.298 -BTF H30 H30 H H 0 13.965 -2.038 -13.530 -BTF H31 H31 H H 0 14.016 -3.414 -14.277 -BTF H32 H32 H H 0 14.883 -3.117 -11.586 -BTF H33 H33 H H 0 15.868 -2.978 -12.804 -BTF H34 H34 H H 0 14.607 -5.400 -12.007 -BTF H35 H35 H H 0 17.726 -7.317 -11.421 -BTF H36 H36 H H 0 16.140 -7.428 -11.184 -BTF H37 H37 H H 0 15.081 -6.009 -14.194 -BTF H38 H38 H H 0 16.126 -7.830 -13.406 -BTF H39 H39 H H 0 9.473 -2.413 -13.050 -BTF H40 H40 H H 0 18.468 -7.555 -13.928 -BTF H41 H41 H H 0 16.737 -4.338 -14.883 -BTF H251 H251 H H 0 9.777 -1.616 -5.184 -BTF H261 H261 H H 0 9.011 -1.182 -3.866 -BTF H271 H271 H H 0 9.665 -0.081 -4.801 +BTF FE1 FE1 FE FE 4.00 3.942 -0.513 -8.882 +BTF C1 C1 C CR6 0 7.289 0.459 -5.564 +BTF C2 C2 C CR16 0 6.056 1.080 -5.473 +BTF C3 C3 C CR16 0 5.093 0.821 -6.427 +BTF N1 N1 N NRD6 1 5.269 -0.009 -7.464 +BTF C4 C4 C CR6 0 6.463 -0.623 -7.565 +BTF C5 C5 C CR16 0 7.484 -0.403 -6.639 +BTF C6 C6 C CR16 0 6.669 -3.127 -10.961 +BTF C7 C7 C CR6 0 7.779 -3.114 -10.134 +BTF C8 C8 C CR16 0 7.733 -2.301 -9.011 +BTF C9 C9 C CR6 0 6.596 -1.531 -8.749 +BTF N2 N2 N NRD6 1 5.521 -1.551 -9.559 +BTF C10 C10 C CR16 0 5.583 -2.338 -10.641 +BTF N3 N3 N NSP 0 1.885 -1.457 -11.091 +BTF C11 C11 C C -1 2.699 -1.084 -10.218 +BTF N4 N4 N NSP 0 1.482 1.065 -7.674 +BTF C12 C12 C C -1 2.454 0.441 -8.151 +BTF N5 N5 N NSP 0 4.737 2.026 -10.660 +BTF C13 C13 C C -1 4.427 1.035 -9.965 +BTF N6 N6 N NSP 0 3.041 -3.035 -7.130 +BTF C14 C14 C C -1 3.393 -2.050 -7.815 +BTF C15 C15 C CH2 0 8.997 -3.961 -10.427 +BTF C16 C16 C CH2 0 13.507 -2.918 -11.199 +BTF C17 C17 C CH2 0 12.266 -2.030 -11.030 +BTF C18 C18 C C 0 11.142 -2.697 -10.264 +BTF C19 C19 C CH2 0 13.949 -3.234 -12.640 +BTF C20 C20 C CH2 0 15.278 -3.992 -12.786 +BTF C21 C21 C CH1 0 15.293 -5.355 -13.518 +BTF C22 C22 C CH2 0 15.864 -7.831 -13.841 +BTF C23 C23 C CH1 0 16.164 -5.533 -14.817 +BTF C24 C24 C CH1 0 16.393 -7.051 -15.045 +BTF C25 C25 C CR5 0 18.457 -5.965 -14.986 +BTF N7 N7 N NH1 0 10.131 -3.215 -10.972 +BTF O1 O1 O O 0 11.179 -2.737 -9.025 +BTF O2 O2 O O 0 19.683 -5.778 -15.015 +BTF N8 N8 N NH1 0 17.830 -7.137 -15.189 +BTF N9 N9 N NH1 0 17.520 -5.028 -14.752 +BTF S1 S1 S S2 0 15.917 -6.699 -12.459 +BTF C26 C26 C CH3 0 8.380 0.705 -4.552 +BTF H2 H2 H H 0 5.875 1.673 -4.766 +BTF H3 H3 H H 0 4.260 1.258 -6.341 +BTF H4 H4 H H 0 8.309 -0.838 -6.728 +BTF H5 H5 H H 0 6.656 -3.664 -11.732 +BTF H6 H6 H H 0 8.470 -2.277 -8.432 +BTF H7 H7 H H 0 4.838 -2.360 -11.221 +BTF H24 H24 H H 0 8.750 -4.661 -11.070 +BTF H25 H25 H H 0 9.277 -4.409 -9.601 +BTF H26 H26 H H 0 13.350 -3.773 -10.740 +BTF H27 H27 H H 0 14.258 -2.483 -10.740 +BTF H28 H28 H H 0 11.936 -1.755 -11.914 +BTF H29 H29 H H 0 12.529 -1.216 -10.550 +BTF H30 H30 H H 0 14.022 -2.385 -13.129 +BTF H31 H31 H H 0 13.229 -3.743 -13.072 +BTF H32 H32 H H 0 15.651 -4.132 -11.890 +BTF H33 H33 H H 0 15.900 -3.393 -13.251 +BTF H34 H34 H H 0 14.350 -5.583 -13.761 +BTF H35 H35 H H 0 16.431 -8.623 -13.664 +BTF H36 H36 H H 0 14.937 -8.135 -14.006 +BTF H37 H37 H H 0 15.700 -5.138 -15.593 +BTF H38 H38 H H 0 15.950 -7.350 -15.875 +BTF H39 H39 H H 0 10.116 -3.116 -11.854 +BTF H40 H40 H H 0 18.259 -7.860 -15.385 +BTF H41 H41 H H 0 17.731 -4.207 -14.591 +BTF H251 H251 H H 0 8.932 -0.090 -4.463 +BTF H261 H261 H H 0 7.987 0.919 -3.689 +BTF H271 H271 H H 0 8.933 1.449 -4.846 loop_ _chem_comp_tree.comp_id @@ -246,12 +245,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BTF N1 FE1 SING n 1.99 0.02 1.99 0.02 -BTF N2 FE1 SING n 1.99 0.02 1.99 0.02 -BTF FE1 C11 SING n 1.91 0.02 1.91 0.02 -BTF FE1 C12 SING n 1.91 0.02 1.91 0.02 -BTF FE1 C13 SING n 1.95 0.01 1.95 0.01 -BTF FE1 C14 SING n 1.95 0.05 1.95 0.05 +BTF N1 FE1 SINGLE n 1.99 0.02 1.99 0.02 +BTF N2 FE1 SINGLE n 1.99 0.02 1.99 0.02 +BTF FE1 C11 SINGLE n 1.91 0.02 1.91 0.02 +BTF FE1 C12 SINGLE n 1.91 0.02 1.91 0.02 +BTF FE1 C13 SINGLE n 1.95 0.01 1.95 0.01 +BTF FE1 C14 SINGLE n 1.95 0.05 1.95 0.05 BTF C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 BTF C1 C5 SINGLE y 1.390 0.0171 1.390 0.0171 BTF C2 C3 SINGLE y 1.382 0.0100 1.382 0.0100 @@ -324,133 +323,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BTF FE1 C11 N3 180.00 5.0 -BTF FE1 C12 N4 180.00 5.0 -BTF FE1 C13 N5 180.00 5.0 -BTF FE1 C14 N6 180.00 5.0 -BTF C2 C1 C5 116.889 1.50 -BTF C2 C1 C26 121.858 1.50 -BTF C5 C1 C26 121.253 1.50 -BTF C1 C2 C3 119.434 1.50 -BTF C1 C2 H2 120.276 1.50 -BTF C3 C2 H2 120.293 1.50 -BTF C2 C3 N1 123.957 1.50 -BTF C2 C3 H3 118.277 1.50 -BTF N1 C3 H3 117.766 1.86 -BTF C3 N1 C4 117.237 1.50 -BTF N1 C4 C5 122.498 1.50 -BTF N1 C4 C9 116.576 1.50 -BTF C5 C4 C9 120.926 1.50 -BTF C1 C5 C4 119.981 1.50 -BTF C1 C5 H4 119.965 1.50 -BTF C4 C5 H4 120.054 1.50 -BTF C7 C6 C10 119.223 1.50 -BTF C7 C6 H5 120.405 1.50 -BTF C10 C6 H5 120.372 1.50 -BTF C6 C7 C8 117.607 1.50 -BTF C6 C7 C15 121.549 3.00 -BTF C8 C7 C15 120.844 2.06 -BTF C7 C8 C9 119.499 1.50 -BTF C7 C8 H6 120.296 1.50 -BTF C9 C8 H6 120.205 1.50 -BTF C4 C9 C8 120.929 1.50 -BTF C4 C9 N2 116.579 1.50 -BTF C8 C9 N2 122.491 1.50 -BTF C9 N2 C10 117.230 1.50 -BTF C6 C10 N2 123.950 1.50 -BTF C6 C10 H7 118.281 1.50 -BTF N2 C10 H7 117.769 1.86 -BTF C7 C15 N7 113.098 2.90 -BTF C7 C15 H24 109.042 1.50 -BTF C7 C15 H25 109.042 1.50 -BTF N7 C15 H24 108.941 1.50 -BTF N7 C15 H25 108.941 1.50 -BTF H24 C15 H25 107.905 1.50 -BTF C17 C16 C19 113.986 3.00 -BTF C17 C16 H26 108.843 1.50 -BTF C17 C16 H27 108.843 1.50 -BTF C19 C16 H26 108.606 1.80 -BTF C19 C16 H27 108.606 1.80 -BTF H26 C16 H27 107.566 1.82 -BTF C16 C17 C18 112.779 1.69 -BTF C16 C17 H28 108.951 1.50 -BTF C16 C17 H29 108.951 1.50 -BTF C18 C17 H28 108.933 1.50 -BTF C18 C17 H29 108.933 1.50 -BTF H28 C17 H29 107.827 1.56 -BTF C17 C18 N7 115.754 3.00 -BTF C17 C18 O1 121.691 1.50 -BTF N7 C18 O1 122.555 1.50 -BTF C16 C19 C20 112.579 3.00 -BTF C16 C19 H30 108.661 1.50 -BTF C16 C19 H31 108.661 1.50 -BTF C20 C19 H30 109.093 1.50 -BTF C20 C19 H31 109.093 1.50 -BTF H30 C19 H31 107.572 1.94 -BTF C19 C20 C21 114.367 3.00 -BTF C19 C20 H32 108.645 1.50 -BTF C19 C20 H33 108.645 1.50 -BTF C21 C20 H32 108.636 1.50 -BTF C21 C20 H33 108.636 1.50 -BTF H32 C20 H33 107.591 1.50 -BTF C20 C21 C23 115.638 3.00 -BTF C20 C21 S1 112.468 3.00 -BTF C20 C21 H34 107.958 1.50 -BTF C23 C21 S1 104.439 3.00 -BTF C23 C21 H34 108.008 1.50 -BTF S1 C21 H34 107.905 1.50 -BTF C24 C22 S1 106.405 3.00 -BTF C24 C22 H35 110.391 1.50 -BTF C24 C22 H36 110.391 1.50 -BTF S1 C22 H35 110.460 1.50 -BTF S1 C22 H36 110.460 1.50 -BTF H35 C22 H36 108.555 1.50 -BTF C21 C23 C24 108.461 1.50 -BTF C21 C23 N9 114.000 3.00 -BTF C21 C23 H37 110.742 1.50 -BTF C24 C23 N9 102.833 1.50 -BTF C24 C23 H37 110.728 1.50 -BTF N9 C23 H37 110.185 1.50 -BTF C22 C24 C23 108.476 3.00 -BTF C22 C24 N8 114.000 3.00 -BTF C22 C24 H38 110.608 1.50 -BTF C23 C24 N8 102.833 1.50 -BTF C23 C24 H38 110.728 1.50 -BTF N8 C24 H38 110.185 1.50 -BTF O2 C25 N8 125.896 1.55 -BTF O2 C25 N9 125.896 1.55 -BTF N8 C25 N9 108.208 1.50 -BTF C15 N7 C18 122.965 2.13 -BTF C15 N7 H39 118.591 3.00 -BTF C18 N7 H39 118.443 2.87 -BTF C24 N8 C25 113.758 1.58 -BTF C24 N8 H40 124.258 3.00 -BTF C25 N8 H40 121.984 3.00 -BTF C23 N9 C25 113.758 1.58 -BTF C23 N9 H41 124.258 3.00 -BTF C25 N9 H41 121.984 3.00 -BTF C21 S1 C22 89.912 3.00 -BTF C1 C26 H251 109.565 1.50 -BTF C1 C26 H261 109.565 1.50 -BTF C1 C26 H271 109.565 1.50 -BTF H251 C26 H261 109.334 1.91 -BTF H251 C26 H271 109.334 1.91 -BTF H261 C26 H271 109.334 1.91 -BTF C11 FE1 C13 89.667 2.655 -BTF C11 FE1 N2 95.148 2.003 -BTF C11 FE1 C14 89.667 2.655 -BTF C11 FE1 N1 175.466 1.994 -BTF C11 FE1 C12 88.193 2.682 -BTF C13 FE1 N2 90.363 2.224 -BTF C13 FE1 C14 177.248 1.939 -BTF C13 FE1 N1 90.363 2.224 -BTF C13 FE1 C12 89.667 2.655 -BTF N2 FE1 C14 90.363 2.224 -BTF N2 FE1 N1 81.633 1.222 -BTF N2 FE1 C12 175.466 1.994 -BTF C14 FE1 N1 90.363 2.224 -BTF C14 FE1 C12 89.667 2.655 -BTF N1 FE1 C12 95.148 2.003 +BTF FE1 N1 C3 121.3815 5.0 +BTF FE1 N1 C4 121.3815 5.0 +BTF FE1 N2 C9 121.3850 5.0 +BTF FE1 N2 C10 121.3850 5.0 +BTF FE1 C11 N3 180.00 5.0 +BTF FE1 C12 N4 180.00 5.0 +BTF FE1 C13 N5 180.00 5.0 +BTF FE1 C14 N6 180.00 5.0 +BTF C2 C1 C5 116.889 1.50 +BTF C2 C1 C26 121.858 1.50 +BTF C5 C1 C26 121.253 1.50 +BTF C1 C2 C3 119.434 1.50 +BTF C1 C2 H2 120.276 1.50 +BTF C3 C2 H2 120.293 1.50 +BTF C2 C3 N1 123.957 1.50 +BTF C2 C3 H3 118.277 1.50 +BTF N1 C3 H3 117.766 1.86 +BTF C3 N1 C4 117.237 1.50 +BTF N1 C4 C5 122.498 1.50 +BTF N1 C4 C9 116.576 1.50 +BTF C5 C4 C9 120.926 1.50 +BTF C1 C5 C4 119.981 1.50 +BTF C1 C5 H4 119.965 1.50 +BTF C4 C5 H4 120.054 1.50 +BTF C7 C6 C10 119.223 1.50 +BTF C7 C6 H5 120.405 1.50 +BTF C10 C6 H5 120.372 1.50 +BTF C6 C7 C8 117.607 1.50 +BTF C6 C7 C15 121.549 3.00 +BTF C8 C7 C15 120.844 2.06 +BTF C7 C8 C9 119.499 1.50 +BTF C7 C8 H6 120.296 1.50 +BTF C9 C8 H6 120.205 1.50 +BTF C4 C9 C8 120.929 1.50 +BTF C4 C9 N2 116.579 1.50 +BTF C8 C9 N2 122.491 1.50 +BTF C9 N2 C10 117.230 1.50 +BTF C6 C10 N2 123.950 1.50 +BTF C6 C10 H7 118.281 1.50 +BTF N2 C10 H7 117.769 1.86 +BTF C7 C15 N7 113.098 2.90 +BTF C7 C15 H24 109.042 1.50 +BTF C7 C15 H25 109.042 1.50 +BTF N7 C15 H24 108.941 1.50 +BTF N7 C15 H25 108.941 1.50 +BTF H24 C15 H25 107.905 1.50 +BTF C17 C16 C19 113.986 3.00 +BTF C17 C16 H26 108.843 1.50 +BTF C17 C16 H27 108.843 1.50 +BTF C19 C16 H26 108.606 1.80 +BTF C19 C16 H27 108.606 1.80 +BTF H26 C16 H27 107.566 1.82 +BTF C16 C17 C18 112.779 1.69 +BTF C16 C17 H28 108.951 1.50 +BTF C16 C17 H29 108.951 1.50 +BTF C18 C17 H28 108.933 1.50 +BTF C18 C17 H29 108.933 1.50 +BTF H28 C17 H29 107.827 1.56 +BTF C17 C18 N7 115.754 3.00 +BTF C17 C18 O1 121.691 1.50 +BTF N7 C18 O1 122.555 1.50 +BTF C16 C19 C20 112.579 3.00 +BTF C16 C19 H30 108.661 1.50 +BTF C16 C19 H31 108.661 1.50 +BTF C20 C19 H30 109.093 1.50 +BTF C20 C19 H31 109.093 1.50 +BTF H30 C19 H31 107.572 1.94 +BTF C19 C20 C21 114.367 3.00 +BTF C19 C20 H32 108.645 1.50 +BTF C19 C20 H33 108.645 1.50 +BTF C21 C20 H32 108.636 1.50 +BTF C21 C20 H33 108.636 1.50 +BTF H32 C20 H33 107.591 1.50 +BTF C20 C21 C23 115.638 3.00 +BTF C20 C21 S1 112.468 3.00 +BTF C20 C21 H34 107.958 1.50 +BTF C23 C21 S1 104.439 3.00 +BTF C23 C21 H34 108.008 1.50 +BTF S1 C21 H34 107.905 1.50 +BTF C24 C22 S1 106.405 3.00 +BTF C24 C22 H35 110.391 1.50 +BTF C24 C22 H36 110.391 1.50 +BTF S1 C22 H35 110.460 1.50 +BTF S1 C22 H36 110.460 1.50 +BTF H35 C22 H36 108.555 1.50 +BTF C21 C23 C24 108.461 1.50 +BTF C21 C23 N9 114.000 3.00 +BTF C21 C23 H37 110.742 1.50 +BTF C24 C23 N9 102.833 1.50 +BTF C24 C23 H37 110.728 1.50 +BTF N9 C23 H37 110.185 1.50 +BTF C22 C24 C23 108.476 3.00 +BTF C22 C24 N8 114.000 3.00 +BTF C22 C24 H38 110.608 1.50 +BTF C23 C24 N8 102.833 1.50 +BTF C23 C24 H38 110.728 1.50 +BTF N8 C24 H38 110.185 1.50 +BTF O2 C25 N8 125.896 1.55 +BTF O2 C25 N9 125.896 1.55 +BTF N8 C25 N9 108.208 1.50 +BTF C15 N7 C18 122.965 2.13 +BTF C15 N7 H39 118.591 3.00 +BTF C18 N7 H39 118.443 2.87 +BTF C24 N8 C25 113.758 1.58 +BTF C24 N8 H40 124.258 3.00 +BTF C25 N8 H40 121.984 3.00 +BTF C23 N9 C25 113.758 1.58 +BTF C23 N9 H41 124.258 3.00 +BTF C25 N9 H41 121.984 3.00 +BTF C21 S1 C22 89.912 3.00 +BTF C1 C26 H251 109.565 1.50 +BTF C1 C26 H261 109.565 1.50 +BTF C1 C26 H271 109.565 1.50 +BTF H251 C26 H261 109.334 1.91 +BTF H251 C26 H271 109.334 1.91 +BTF H261 C26 H271 109.334 1.91 +BTF C11 FE1 C13 89.67 2.65 +BTF C11 FE1 N2 95.15 2.0 +BTF C11 FE1 C14 89.67 2.65 +BTF C11 FE1 N1 175.47 1.99 +BTF C11 FE1 C12 88.19 2.68 +BTF C13 FE1 N2 90.36 2.22 +BTF C13 FE1 C14 177.25 1.94 +BTF C13 FE1 N1 90.36 2.22 +BTF C13 FE1 C12 89.67 2.65 +BTF N2 FE1 C14 90.36 2.22 +BTF N2 FE1 N1 81.63 1.22 +BTF N2 FE1 C12 175.47 1.99 +BTF C14 FE1 N1 90.36 2.22 +BTF C14 FE1 C12 89.67 2.65 +BTF N1 FE1 C12 95.15 2.0 loop_ _chem_comp_tor.comp_id @@ -462,49 +465,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BTF const_17 C5 C1 C2 C3 0.000 0.0 1 -BTF const_20 C26 C1 C2 H2 0.000 0.0 1 -BTF sp2_sp3_31 C2 C1 C26 H251 150.000 20.0 6 -BTF const_41 C2 C1 C5 C4 0.000 0.0 1 -BTF const_44 C26 C1 C5 H4 0.000 0.0 1 -BTF const_15 C6 C10 N2 C9 0.000 0.0 1 -BTF const_21 C1 C2 C3 N1 0.000 0.0 1 -BTF const_24 H2 C2 C3 H3 0.000 0.0 1 -BTF sp2_sp3_14 C18 N7 C15 C7 120.000 20.0 6 -BTF sp3_sp3_31 C19 C16 C17 C18 180.000 10.0 3 -BTF sp3_sp3_40 C17 C16 C19 C20 180.000 10.0 3 -BTF sp2_sp3_20 N7 C18 C17 C16 120.000 20.0 6 -BTF sp2_sp2_53 C17 C18 N7 C15 180.000 5.0 2 -BTF sp2_sp2_56 O1 C18 N7 H39 180.000 5.0 2 -BTF sp3_sp3_49 C16 C19 C20 C21 180.000 10.0 3 -BTF sp3_sp3_58 C19 C20 C21 C23 180.000 10.0 3 -BTF sp3_sp3_4 C20 C21 C23 C24 -60.000 10.0 3 -BTF sp3_sp3_68 C20 C21 S1 C22 60.000 10.0 3 -BTF sp3_sp3_19 S1 C22 C24 C23 60.000 10.0 3 -BTF sp3_sp3_28 C24 C22 S1 C21 -60.000 10.0 3 -BTF sp3_sp3_10 C21 C23 C24 C22 -60.000 10.0 3 -BTF sp2_sp3_26 C25 N9 C23 C21 120.000 20.0 6 -BTF sp2_sp3_2 C25 N8 C24 C22 120.000 20.0 6 -BTF const_25 C2 C3 N1 C4 0.000 0.0 1 -BTF sp2_sp2_33 N9 C25 N8 C24 0.000 5.0 1 -BTF sp2_sp2_36 O2 C25 N8 H40 0.000 5.0 1 -BTF sp2_sp2_37 N8 C25 N9 C23 0.000 5.0 1 -BTF sp2_sp2_40 O2 C25 N9 H41 0.000 5.0 1 -BTF const_27 C5 C4 N1 C3 0.000 0.0 1 -BTF const_29 N1 C4 C5 C1 0.000 0.0 1 -BTF const_32 C9 C4 C5 H4 0.000 0.0 1 -BTF sp2_sp2_45 C5 C4 C9 C8 180.000 5.0 2 -BTF sp2_sp2_48 N1 C4 C9 N2 180.000 5.0 2 -BTF const_49 N2 C10 C6 C7 0.000 0.0 1 -BTF const_52 H7 C10 C6 H5 0.000 0.0 1 -BTF const_sp2_sp2_1 C10 C6 C7 C8 0.000 0.0 1 -BTF const_sp2_sp2_4 H5 C6 C7 C15 0.000 0.0 1 -BTF sp2_sp3_8 C6 C7 C15 N7 -90.000 20.0 6 -BTF const_sp2_sp2_5 C6 C7 C8 C9 0.000 0.0 1 -BTF const_sp2_sp2_8 C15 C7 C8 H6 0.000 0.0 1 -BTF const_sp2_sp2_9 C7 C8 C9 N2 0.000 0.0 1 -BTF const_12 H6 C8 C9 C4 0.000 0.0 1 -BTF const_13 C8 C9 N2 C10 0.000 0.0 1 +BTF const_0 C26 C1 C2 C3 180.000 0.0 1 +BTF sp2_sp3_1 C2 C1 C26 H251 150.000 20.0 6 +BTF const_1 C26 C1 C5 C4 180.000 0.0 1 +BTF const_2 C6 C10 N2 C9 0.000 0.0 1 +BTF const_3 C1 C2 C3 N1 0.000 0.0 1 +BTF sp2_sp3_2 C18 N7 C15 C7 120.000 20.0 6 +BTF sp3_sp3_1 C19 C16 C17 C18 180.000 10.0 3 +BTF sp3_sp3_2 C17 C16 C19 C20 180.000 10.0 3 +BTF sp2_sp3_3 N7 C18 C17 C16 120.000 20.0 6 +BTF sp2_sp2_1 C17 C18 N7 C15 180.000 5.0 2 +BTF sp3_sp3_3 C16 C19 C20 C21 180.000 10.0 3 +BTF sp3_sp3_4 C19 C20 C21 C23 180.000 10.0 3 +BTF sp3_sp3_5 C20 C21 C23 C24 -60.000 10.0 3 +BTF sp3_sp3_6 C20 C21 S1 C22 60.000 10.0 3 +BTF sp3_sp3_7 S1 C22 C24 C23 60.000 10.0 3 +BTF sp3_sp3_8 C24 C22 S1 C21 -60.000 10.0 3 +BTF sp3_sp3_9 C21 C23 C24 C22 -60.000 10.0 3 +BTF sp2_sp3_4 C25 N9 C23 C21 120.000 20.0 6 +BTF sp2_sp3_5 C25 N8 C24 C22 120.000 20.0 6 +BTF const_4 C2 C3 N1 C4 0.000 0.0 1 +BTF sp2_sp2_2 O2 C25 N8 C24 180.000 5.0 1 +BTF sp2_sp2_3 O2 C25 N9 C23 180.000 5.0 1 +BTF const_5 C5 C4 N1 C3 0.000 0.0 1 +BTF const_6 N1 C4 C5 C1 0.000 0.0 1 +BTF sp2_sp2_4 N1 C4 C9 C8 0.000 5.0 2 +BTF const_7 N2 C10 C6 C7 0.000 0.0 1 +BTF const_8 C10 C6 C7 C15 180.000 0.0 1 +BTF sp2_sp3_6 C6 C7 C15 N7 -90.000 20.0 6 +BTF const_9 C15 C7 C8 C9 180.000 0.0 1 +BTF const_10 C7 C8 C9 C4 180.000 0.0 1 +BTF const_11 C4 C9 N2 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -523,6 +514,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BTF plan-8 FE1 0.060 +BTF plan-8 N1 0.060 +BTF plan-8 C3 0.060 +BTF plan-8 C4 0.060 +BTF plan-9 FE1 0.060 +BTF plan-9 N2 0.060 +BTF plan-9 C9 0.060 +BTF plan-9 C10 0.060 BTF plan-1 C1 0.020 BTF plan-1 C2 0.020 BTF plan-1 C26 0.020 @@ -599,14 +598,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BTF acedrg 290 "dictionary generator" -BTF acedrg_database 12 "data source" -BTF rdkit 2019.09.1 "Chemoinformatics tool" -BTF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BTF servalcat 0.4.62 'optimization tool' +BTF acedrg 311 'dictionary generator' +BTF 'acedrg_database' 12 'data source' +BTF rdkit 2019.09.1 'Chemoinformatics tool' +BTF servalcat 0.4.93 'optimization tool' +BTF metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BVA.cif b/b/BVA.cif index 3210f47d1e..bad52200cd 100644 --- a/b/BVA.cif +++ b/b/BVA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BVA BVA TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE NON-POLYMER 22 13 . data_comp_BVA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BVA V16 V16 V V 4.00 26.902 1.326 37.851 -BVA C14 C14 C C 0 26.768 2.639 39.663 -BVA C17 C17 C CR16 0 26.833 5.011 40.457 -BVA C19 C19 C CR16 0 25.913 5.648 42.573 -BVA C21 C21 C CR16 0 25.822 3.363 41.866 -BVA C20 C20 C CR16 0 25.547 4.342 42.806 -BVA C18 C18 C CR16 0 26.554 5.984 41.403 -BVA O8 O8 O OC -1 27.918 0.920 39.067 -BVA O9 O9 O O -1 25.771 0.233 38.255 -BVA O10 O10 O O 0 26.159 2.575 38.601 -BVA O11 O11 O O -1 27.532 0.185 36.889 -BVA O12 O12 O O -1 28.228 2.552 37.049 -BVA N13 N13 N NH1 0 27.720 1.759 39.933 -BVA C15 C15 C CR6 0 26.469 3.691 40.682 -BVA H17 H17 H H 0 27.272 5.248 39.658 -BVA H19 H19 H H 0 25.724 6.313 43.216 -BVA H21 H21 H H 0 25.569 2.471 42.031 -BVA H20 H20 H H 0 25.108 4.112 43.608 -BVA H18 H18 H H 0 26.805 6.879 41.244 -BVA HO9 HO9 H H 0 25.000 0.492 37.958 -BVA HO11 HO11 H H 0 27.070 0.137 36.158 -BVA HO12 HO12 H H 0 27.821 3.243 36.722 -BVA HN13 HN13 H H 0 28.179 1.772 40.682 +BVA V16 V16 V V 4.00 27.356 1.471 37.738 +BVA C14 C14 C C 0 26.825 2.724 39.661 +BVA C17 C17 C CR16 0 26.385 5.055 40.395 +BVA C19 C19 C CR16 0 25.846 5.664 42.646 +BVA C21 C21 C CR16 0 26.246 3.374 42.079 +BVA C20 C20 C CR16 0 25.933 4.346 43.015 +BVA C18 C18 C CR16 0 26.072 6.019 41.339 +BVA O8 O8 O OC -1 27.207 0.602 39.064 +BVA O9 O9 O O -1 25.565 1.535 37.020 +BVA O10 O10 O O 0 27.013 3.090 38.502 +BVA O11 O11 O O -1 27.775 0.214 36.334 +BVA O12 O12 O O -1 29.218 1.976 37.717 +BVA N13 N13 N NH1 0 26.933 1.400 39.955 +BVA C15 C15 C CR6 0 26.480 3.710 40.747 +BVA H17 H17 H H 0 26.536 5.320 39.505 +BVA H19 H19 H H 0 25.633 6.323 43.287 +BVA H21 H21 H H 0 26.300 2.478 42.355 +BVA H20 H20 H H 0 25.779 4.099 43.912 +BVA H18 H18 H H 0 26.013 6.924 41.082 +BVA HO9 HO9 H H 0 24.993 1.433 37.662 +BVA HO11 HO11 H H 0 27.086 -0.287 36.181 +BVA HO12 HO12 H H 0 29.291 2.800 37.461 +BVA HN13 HN13 H H 0 26.818 1.075 40.755 loop_ _chem_comp_tree.comp_id @@ -114,11 +113,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BVA O8 V16 SING n 1.62 0.03 1.62 0.03 -BVA O9 V16 SING n 1.62 0.03 1.62 0.03 -BVA O10 V16 SING n 1.62 0.03 1.62 0.03 -BVA O11 V16 SING n 1.62 0.03 1.62 0.03 -BVA O12 V16 SING n 1.94 0.15 1.94 0.15 +BVA O8 V16 SINGLE n 1.61 0.03 1.61 0.03 +BVA O9 V16 SINGLE n 1.93 0.06 1.93 0.06 +BVA O10 V16 SINGLE n 1.93 0.06 1.93 0.06 +BVA O11 V16 SINGLE n 1.93 0.06 1.93 0.06 +BVA O12 V16 SINGLE n 1.93 0.06 1.93 0.06 BVA C14 O10 DOUBLE n 1.227 0.0112 1.227 0.0112 BVA C14 N13 SINGLE n 1.329 0.0200 1.329 0.0200 BVA C14 C15 SINGLE n 1.494 0.0100 1.494 0.0100 @@ -175,16 +174,16 @@ BVA O8 N13 HN13 120.441 3.00 BVA C14 C15 C17 120.478 3.00 BVA C14 C15 C21 120.478 3.00 BVA C17 C15 C21 119.045 1.50 -BVA O11 V16 O9 89.646 7.986 -BVA O11 V16 O8 89.646 7.986 -BVA O11 V16 O10 167.611 8.927 -BVA O11 V16 O12 89.646 7.986 -BVA O9 V16 O8 89.646 7.986 -BVA O9 V16 O10 89.646 7.986 -BVA O9 V16 O12 168.529 10.065 -BVA O8 V16 O10 89.646 7.986 -BVA O8 V16 O12 89.646 7.986 -BVA O10 V16 O12 89.646 7.986 +BVA O8 V16 O9 103.81 3.11 +BVA O8 V16 O10 103.81 3.11 +BVA O8 V16 O11 103.81 3.11 +BVA O8 V16 O12 103.81 3.11 +BVA O9 V16 O10 86.69 2.95 +BVA O9 V16 O11 86.69 2.95 +BVA O9 V16 O12 152.13 5.66 +BVA O10 V16 O11 152.13 5.66 +BVA O10 V16 O12 86.69 2.95 +BVA O11 V16 O12 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -196,22 +195,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BVA sp2_sp2_21 C15 C14 N13 O8 180.000 5.0 2 -BVA sp2_sp2_24 O10 C14 N13 HN13 180.000 5.0 2 -BVA sp2_sp2_25 N13 C14 C15 C17 180.000 5.0 2 -BVA sp2_sp2_28 O10 C14 C15 C21 180.000 5.0 2 -BVA const_sp2_sp2_1 C21 C15 C17 C18 0.000 0.0 1 -BVA const_sp2_sp2_4 C14 C15 C17 H17 0.000 0.0 1 -BVA const_29 C15 C17 C18 C19 0.000 0.0 1 -BVA const_32 H17 C17 C18 H18 0.000 0.0 1 -BVA const_13 C18 C19 C20 C21 0.000 0.0 1 -BVA const_16 H19 C19 C20 H20 0.000 0.0 1 -BVA const_17 C17 C18 C19 C20 0.000 0.0 1 -BVA const_20 H18 C18 C19 H19 0.000 0.0 1 -BVA const_sp2_sp2_5 C17 C15 C21 C20 0.000 0.0 1 -BVA const_sp2_sp2_8 C14 C15 C21 H21 0.000 0.0 1 -BVA const_sp2_sp2_9 C19 C20 C21 C15 0.000 0.0 1 -BVA const_12 H20 C20 C21 H21 0.000 0.0 1 +BVA sp2_sp2_1 O10 C14 N13 O8 0.000 5.0 2 +BVA sp2_sp2_2 O10 C14 C15 C17 0.000 5.0 2 +BVA const_0 C14 C15 C17 C18 180.000 0.0 1 +BVA const_1 C15 C17 C18 C19 0.000 0.0 1 +BVA const_2 C18 C19 C20 C21 0.000 0.0 1 +BVA const_3 C17 C18 C19 C20 0.000 0.0 1 +BVA const_4 C14 C15 C21 C20 180.000 0.0 1 +BVA const_5 C19 C20 C21 C15 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -256,14 +247,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BVA acedrg 290 "dictionary generator" -BVA acedrg_database 12 "data source" -BVA rdkit 2019.09.1 "Chemoinformatics tool" -BVA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BVA servalcat 0.4.62 'optimization tool' +BVA acedrg 311 'dictionary generator' +BVA 'acedrg_database' 12 'data source' +BVA rdkit 2019.09.1 'Chemoinformatics tool' +BVA servalcat 0.4.93 'optimization tool' +BVA metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BVQ.cif b/b/BVQ.cif index 93c7dbd949..299c140a1b 100644 --- a/b/BVQ.cif +++ b/b/BVQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BVQ BVQ NORPSEUDO-B12 NON-POLYMER 169 88 . data_comp_BVQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,176 +20,176 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BVQ CO CO CO CO 1.00 2.940 -54.719 -16.399 -BVQ P P P P 0 10.262 -60.070 -20.694 -BVQ C1 C1 C CT 0 5.119 -52.999 -16.587 -BVQ C2 C2 C CT 0 5.706 -51.726 -15.732 -BVQ O2 O2 O O2 0 10.998 -58.784 -20.061 -BVQ C3 C3 C CH1 0 5.345 -52.143 -14.246 -BVQ O3 O3 O O2 0 8.867 -59.450 -21.192 -BVQ C4 C4 C CR5 0 4.061 -52.934 -14.483 -BVQ O4 O4 O O 0 11.061 -60.530 -21.867 -BVQ C5 C5 C C 0 2.983 -53.167 -13.663 -BVQ O5 O5 O OP -1 9.931 -61.080 -19.647 -BVQ C6 C6 C CR5 0 2.477 -54.462 -13.537 -BVQ C7 C7 C CT 0 2.112 -55.280 -12.280 -BVQ C8 C8 C CH1 0 2.273 -56.744 -12.841 -BVQ C9 C9 C CR5 0 2.000 -56.487 -14.318 -BVQ C10 C10 C C1 0 1.553 -57.426 -15.236 -BVQ C11 C11 C CR5 0 1.687 -57.365 -16.629 -BVQ C12 C12 C CT 0 1.229 -58.416 -17.646 -BVQ C13 C13 C CH1 0 2.043 -57.940 -18.890 -BVQ C14 C14 C CR5 0 2.198 -56.447 -18.577 -BVQ C15 C15 C C 0 2.225 -55.356 -19.447 -BVQ C16 C16 C CR5 0 3.156 -54.307 -19.292 -BVQ C17 C17 C CT 0 4.014 -53.469 -20.271 -BVQ C18 C18 C CH1 0 5.006 -52.729 -19.281 -BVQ C19 C19 C CH1 0 4.310 -52.800 -17.891 -BVQ N1B N1B N NR5 0 13.461 -56.579 -19.143 -BVQ C1P C1P C CH2 0 7.353 -58.403 -22.741 -BVQ C1R C1R C CH1 0 12.318 -56.619 -18.233 -BVQ C20 C20 C CH3 0 5.920 -54.311 -16.651 -BVQ N21 N21 N NRD5 0 4.012 -53.408 -15.692 -BVQ N22 N22 N NRD5 0 2.287 -55.215 -14.667 -BVQ N23 N23 N NRD5 -1 2.253 -56.279 -17.226 -BVQ N24 N24 N NRD5 0 3.359 -53.924 -18.064 -BVQ C25 C25 C CH3 0 7.212 -51.521 -16.008 -BVQ C26 C26 C CH2 0 4.988 -50.343 -16.002 -BVQ C27 C27 C C 0 5.479 -49.085 -15.290 -BVQ O28 O28 O O 0 5.051 -48.804 -14.165 -BVQ N29 N29 N NH2 0 6.331 -48.275 -15.919 -BVQ C2B C2B C CR15 0 13.377 -56.580 -20.496 -BVQ C2P C2P C CH2 0 8.788 -58.546 -22.295 -BVQ C2R C2R C CH1 0 11.821 -58.014 -17.866 -BVQ C30 C30 C CH2 0 6.320 -52.924 -13.310 -BVQ C31 C31 C CH2 0 7.168 -52.089 -12.336 -BVQ C32 C32 C C 0 8.460 -52.761 -11.910 -BVQ N33 N33 N NH2 0 8.476 -53.454 -10.777 -BVQ O34 O34 O O 0 9.467 -52.650 -12.619 -BVQ C35 C35 C CH3 0 2.259 -51.983 -13.033 -BVQ C36 C36 C CH3 0 3.056 -54.938 -11.104 -BVQ C37 C37 C CH2 0 0.607 -55.177 -11.812 -BVQ C38 C38 C C 0 -0.026 -53.827 -11.517 -BVQ O39 O39 O O 0 -0.762 -53.329 -12.377 -BVQ N3B N3B N NRD5 0 14.537 -56.539 -21.100 -BVQ C3R C3R C CH1 0 10.619 -58.215 -18.809 -BVQ N40 N40 N NH2 0 0.185 -53.214 -10.353 -BVQ C41 C41 C CH2 0 3.613 -57.523 -12.694 -BVQ C42 C42 C CH2 0 3.483 -59.054 -12.687 -BVQ C43 C43 C C 0 4.770 -59.776 -12.335 -BVQ O44 O44 O O 0 5.562 -60.084 -13.233 -BVQ N45 N45 N NH2 0 5.008 -60.061 -11.060 -BVQ C46 C46 C CH3 0 -0.293 -58.283 -17.872 -BVQ C47 C47 C CH3 0 1.515 -59.860 -17.164 -BVQ C48 C48 C CH2 0 3.405 -58.552 -19.320 -BVQ C49 C49 C CH2 0 4.625 -58.468 -18.389 -BVQ N4B N4B N NRD6 0 16.808 -56.468 -20.264 -BVQ C4R C4R C CH1 0 10.079 -56.796 -19.035 -BVQ C50 C50 C C 0 5.593 -59.627 -18.538 -BVQ O51 O51 O O 0 6.388 -59.637 -19.485 -BVQ N52 N52 N NH2 0 5.558 -60.610 -17.645 -BVQ C53 C53 C CH3 0 1.122 -55.235 -20.494 -BVQ C54 C54 C CH3 0 3.087 -52.484 -21.040 -BVQ C55 C55 C CH2 0 4.770 -54.345 -21.319 -BVQ C56 C56 C CH2 0 5.548 -55.588 -20.842 -BVQ C57 C57 C C 0 6.444 -56.248 -21.873 -BVQ O58 O58 O O 0 7.079 -55.564 -22.696 -BVQ N59 N59 N NH1 0 6.542 -57.590 -21.830 -BVQ C5B C5B C CR16 0 17.473 -56.450 -19.122 -BVQ C5R C5R C CH2 0 8.934 -56.337 -18.154 -BVQ C60 C60 C CH2 0 5.562 -51.326 -19.640 -BVQ C61 C61 C C 0 6.479 -51.266 -20.857 -BVQ N62 N62 N NH2 0 6.051 -50.618 -21.940 -BVQ O63 O63 O O 0 7.594 -51.800 -20.820 -BVQ N6B N6B N NRD6 0 16.994 -56.470 -17.873 -BVQ O6R O6R O O2 0 11.212 -55.926 -18.819 -BVQ N7A N7A N NH2 0 15.221 -56.536 -16.421 -BVQ C7B C7B C CR6 0 15.652 -56.514 -17.686 -BVQ O7R O7R O OH1 0 12.830 -58.991 -18.036 -BVQ C8B C8B C CR56 0 14.820 -56.537 -18.845 -BVQ O8R O8R O OH1 0 7.763 -57.112 -18.350 -BVQ C9B C9B C CR56 0 15.472 -56.512 -20.093 -BVQ H3 H3 H H 0 5.061 -51.336 -13.763 -BVQ H8 H8 H H 0 1.540 -57.324 -12.504 -BVQ H10 H10 H H 0 1.181 -58.210 -14.868 -BVQ H13 H13 H H 0 1.453 -57.991 -19.687 -BVQ H18 H18 H H 0 5.810 -53.303 -19.188 -BVQ H19 H19 H H 0 3.781 -51.976 -17.784 -BVQ H1P H1P H H 0 6.948 -59.292 -22.806 -BVQ H1PA H1PA H H 0 7.330 -57.999 -23.632 -BVQ H1R H1R H H 0 12.557 -56.135 -17.399 -BVQ H20 H20 H H 0 5.379 -55.031 -17.029 -BVQ H20A H20A H H 0 6.202 -54.578 -15.763 -BVQ H20B H20B H H 0 6.712 -54.191 -17.208 -BVQ H25 H25 H H 0 7.341 -51.219 -16.925 -BVQ H25A H25A H H 0 7.697 -52.354 -15.880 -BVQ H25B H25B H H 0 7.576 -50.856 -15.396 -BVQ H26 H26 H H 0 4.025 -50.445 -15.793 -BVQ H26A H26A H H 0 5.040 -50.155 -16.971 -BVQ HN29 HN29 H H 0 6.612 -47.533 -15.522 -BVQ HN2A HN2A H H 0 6.632 -48.473 -16.733 -BVQ H2B H2B H H 0 12.556 -56.606 -20.957 -BVQ H2P H2P H H 0 9.330 -58.888 -23.041 -BVQ H2PA H2PA H H 0 9.142 -57.668 -22.028 -BVQ H2R H2R H H 0 11.495 -58.015 -16.929 -BVQ H30 H30 H H 0 6.929 -53.462 -13.862 -BVQ H30A H30A H H 0 5.789 -53.558 -12.773 -BVQ H31 H31 H H 0 6.638 -51.900 -11.548 -BVQ H31A H31A H H 0 7.387 -51.242 -12.753 -BVQ HN33 HN33 H H 0 9.229 -53.848 -10.521 -BVQ HN3A HN3A H H 0 7.753 -53.537 -10.265 -BVQ H35 H35 H H 0 2.690 -51.153 -13.289 -BVQ H35A H35A H H 0 2.278 -52.071 -12.067 -BVQ H35B H35B H H 0 1.339 -51.971 -13.337 -BVQ H36 H36 H H 0 2.969 -55.611 -10.400 -BVQ H36A H36A H H 0 2.821 -54.062 -10.741 -BVQ H36B H36B H H 0 3.980 -54.912 -11.419 -BVQ H37 H37 H H 0 0.509 -55.717 -11.010 -BVQ H37A H37A H H 0 0.051 -55.593 -12.490 -BVQ H3R H3R H H 0 9.949 -58.781 -18.357 -BVQ HN40 HN40 H H 0 -0.188 -52.425 -10.194 -BVQ HN4A HN4A H H 0 0.697 -53.587 -9.731 -BVQ H41 H41 H H 0 4.054 -57.262 -11.860 -BVQ H41A H41A H H 0 4.212 -57.266 -13.434 -BVQ H42 H42 H H 0 3.193 -59.345 -13.562 -BVQ H42A H42A H H 0 2.801 -59.309 -12.048 -BVQ HN45 HN45 H H 0 5.757 -60.486 -10.844 -BVQ HN4B HN4B H H 0 4.438 -59.839 -10.414 -BVQ H46 H46 H H 0 -0.579 -58.893 -18.583 -BVQ H46A H46A H H 0 -0.510 -57.365 -18.130 -BVQ H46B H46B H H 0 -0.772 -58.501 -17.047 -BVQ H47 H47 H H 0 0.909 -60.095 -16.432 -BVQ H47A H47A H H 0 2.432 -59.921 -16.840 -BVQ H47B H47B H H 0 1.390 -60.487 -17.903 -BVQ H48 H48 H H 0 3.658 -58.125 -20.168 -BVQ H48A H48A H H 0 3.253 -59.503 -19.529 -BVQ H49 H49 H H 0 4.320 -58.431 -17.470 -BVQ H49A H49A H H 0 5.098 -57.645 -18.574 -BVQ H4R H4R H H 0 9.795 -56.712 -19.978 -BVQ HN52 HN52 H H 0 6.123 -61.290 -17.728 -BVQ HN5A HN5A H H 0 4.987 -60.610 -16.963 -BVQ H53 H53 H H 0 0.439 -55.906 -20.340 -BVQ H53A H53A H H 0 1.503 -55.359 -21.378 -BVQ H53B H53B H H 0 0.721 -54.354 -20.438 -BVQ H54 H54 H H 0 3.616 -51.914 -21.629 -BVQ H54A H54A H H 0 2.600 -51.926 -20.403 -BVQ H54B H54B H H 0 2.450 -52.979 -21.581 -BVQ H55 H55 H H 0 5.399 -53.768 -21.797 -BVQ H55A H55A H H 0 4.118 -54.656 -21.979 -BVQ H56 H56 H H 0 4.909 -56.237 -20.530 -BVQ H56A H56A H H 0 6.096 -55.349 -20.084 -BVQ HN59 HN59 H H 0 6.097 -58.047 -21.228 -BVQ H5B H5B H H 0 18.423 -56.419 -19.198 -BVQ H5R H5R H H 0 8.735 -55.399 -18.353 -BVQ H5RA H5RA H H 0 9.203 -56.392 -17.214 -BVQ H60 H60 H H 0 6.072 -50.998 -18.878 -BVQ H60A H60A H H 0 4.821 -50.705 -19.764 -BVQ HN62 HN62 H H 0 6.568 -50.571 -22.660 -BVQ HN6A HN6A H H 0 5.250 -50.231 -21.956 -BVQ HN7A HN7A H H 0 15.809 -56.512 -15.764 -BVQ HN7B HN7B H H 0 14.378 -56.579 -16.215 -BVQ HO7R HO7R H H 0 12.586 -59.728 -17.711 -BVQ HO8R HO8R H H 0 7.187 -56.874 -17.781 +BVQ CO CO CO CO 1.00 2.940 -54.689 -16.271 +BVQ P P P P 0 10.296 -59.969 -20.878 +BVQ C1 C1 C CT 0 5.182 -52.816 -16.560 +BVQ C2 C2 C CT 0 5.592 -51.402 -15.829 +BVQ O2 O2 O O2 0 10.767 -58.796 -19.879 +BVQ C3 C3 C CH1 0 5.385 -51.769 -14.304 +BVQ O3 O3 O O2 0 9.014 -59.304 -21.581 +BVQ C4 C4 C CR5 0 4.269 -52.817 -14.358 +BVQ O4 O4 O O 0 11.374 -60.172 -21.889 +BVQ C5 C5 C C 0 3.351 -53.161 -13.349 +BVQ O5 O5 O OP -1 9.806 -61.171 -20.141 +BVQ C6 C6 C CR5 0 2.871 -54.493 -13.252 +BVQ C7 C7 C CT 0 2.297 -55.325 -12.074 +BVQ C8 C8 C CH1 0 2.645 -56.767 -12.595 +BVQ C9 C9 C CR5 0 2.497 -56.524 -14.089 +BVQ C10 C10 C C1 0 2.090 -57.486 -14.989 +BVQ C11 C11 C CR5 0 2.037 -57.473 -16.392 +BVQ C12 C12 C CT 0 1.437 -58.604 -17.231 +BVQ C13 C13 C CH1 0 1.761 -58.093 -18.669 +BVQ C14 C14 C CR5 0 2.279 -56.652 -18.483 +BVQ C15 C15 C C 0 2.461 -55.613 -19.466 +BVQ C16 C16 C CR5 0 3.352 -54.490 -19.265 +BVQ C17 C17 C CT 0 4.092 -53.526 -20.239 +BVQ C18 C18 C CH1 0 5.032 -52.697 -19.269 +BVQ C19 C19 C CH1 0 4.357 -52.824 -17.874 +BVQ N1B N1B N NR5 0 12.748 -56.648 -18.356 +BVQ C1P C1P C CH2 0 7.814 -57.891 -23.119 +BVQ C1R C1R C CH1 0 11.557 -56.940 -17.557 +BVQ C20 C20 C CH3 0 6.175 -53.991 -16.564 +BVQ N21 N21 N NRD5 1 4.198 -53.325 -15.570 +BVQ N22 N22 N NRD5 1 2.779 -55.248 -14.407 +BVQ N23 N23 N NRD5 -1 2.479 -56.412 -17.138 +BVQ N24 N24 N NRD5 1 3.585 -54.085 -18.035 +BVQ C25 C25 C CH3 0 7.028 -50.954 -16.186 +BVQ C26 C26 C CH2 0 4.630 -50.180 -16.119 +BVQ C27 C27 C C 0 4.978 -48.798 -15.572 +BVQ O28 O28 O O 0 4.673 -48.496 -14.412 +BVQ N29 N29 N NH2 0 5.565 -47.911 -16.376 +BVQ C2B C2B C CR15 0 12.752 -56.198 -19.636 +BVQ C2P C2P C CH2 0 9.142 -58.194 -22.470 +BVQ C2R C2R C CH1 0 11.150 -58.408 -17.481 +BVQ C30 C30 C CH2 0 6.551 -52.269 -13.388 +BVQ C31 C31 C CH2 0 7.277 -51.213 -12.538 +BVQ C32 C32 C C 0 8.702 -51.587 -12.175 +BVQ N33 N33 N NH2 0 8.931 -52.173 -11.005 +BVQ O34 O34 O O 0 9.617 -51.342 -12.970 +BVQ C35 C35 C CH3 0 3.011 -52.114 -12.291 +BVQ C36 C36 C CH3 0 2.946 -55.020 -10.701 +BVQ C37 C37 C CH2 0 0.725 -55.265 -11.944 +BVQ C38 C38 C C 0 0.041 -53.937 -11.667 +BVQ O39 O39 O O 0 -0.259 -53.212 -12.622 +BVQ N3B N3B N NRD5 0 13.947 -56.009 -20.131 +BVQ C3R C3R C CH1 0 10.131 -58.533 -18.629 +BVQ N40 N40 N NH2 0 -0.224 -53.580 -10.411 +BVQ C41 C41 C CH2 0 4.048 -57.395 -12.341 +BVQ C42 C42 C CH2 0 4.145 -58.926 -12.431 +BVQ C43 C43 C C 0 5.547 -59.439 -12.700 +BVQ O44 O44 O O 0 5.935 -59.572 -13.867 +BVQ N45 N45 N NH2 0 6.325 -59.732 -11.665 +BVQ C46 C46 C CH3 0 -0.094 -58.642 -17.023 +BVQ C47 C47 C CH3 0 2.009 -59.981 -16.804 +BVQ C48 C48 C CH2 0 2.629 -58.937 -19.650 +BVQ C49 C49 C CH2 0 4.158 -58.965 -19.508 +BVQ N4B N4B N NRD6 0 16.161 -56.307 -19.200 +BVQ C4R C4R C CH1 0 9.459 -57.154 -18.671 +BVQ C50 C50 C C 0 4.847 -59.931 -20.457 +BVQ O51 O51 O O 0 4.796 -59.731 -21.677 +BVQ N52 N52 N NH2 0 5.506 -60.969 -19.952 +BVQ C53 C53 C CH3 0 1.724 -55.729 -20.804 +BVQ C54 C54 C CH3 0 3.050 -52.623 -20.963 +BVQ C55 C55 C CH2 0 4.937 -54.266 -21.325 +BVQ C56 C56 C CH2 0 5.763 -55.499 -20.910 +BVQ C57 C57 C C 0 6.807 -55.954 -21.911 +BVQ O58 O58 O O 0 7.603 -55.136 -22.406 +BVQ N59 N59 N NH1 0 6.857 -57.269 -22.202 +BVQ C5B C5B C CR16 0 16.753 -56.691 -18.082 +BVQ C5R C5R C CH2 0 8.148 -56.990 -17.928 +BVQ C60 C60 C CH2 0 5.474 -51.264 -19.676 +BVQ C61 C61 C C 0 6.592 -51.201 -20.708 +BVQ N62 N62 N NH2 0 6.269 -50.919 -21.970 +BVQ O63 O63 O O 0 7.762 -51.407 -20.367 +BVQ N6B N6B N NRD6 0 16.195 -57.099 -16.936 +BVQ O6R O6R O O2 0 10.427 -56.247 -18.097 +BVQ N7A N7A N NH2 0 14.330 -57.563 -15.685 +BVQ C7B C7B C CR6 0 14.843 -57.148 -16.847 +BVQ O7R O7R O OH1 0 12.249 -59.287 -17.628 +BVQ C8B C8B C CR56 0 14.086 -56.755 -17.991 +BVQ O8R O8R O OH1 0 7.133 -57.871 -18.376 +BVQ C9B C9B C CR56 0 14.816 -56.351 -19.124 +BVQ H3 H3 H H 0 4.992 -50.985 -13.864 +BVQ H8 H8 H H 0 1.951 -57.416 -12.304 +BVQ H10 H10 H H 0 1.766 -58.268 -14.574 +BVQ H13 H13 H H 0 0.896 -57.947 -19.133 +BVQ H18 H18 H H 0 5.876 -53.210 -19.176 +BVQ H19 H19 H H 0 3.705 -52.090 -17.808 +BVQ H1P H1P H H 0 7.424 -58.724 -23.456 +BVQ H1PA H1PA H H 0 7.954 -57.295 -23.883 +BVQ H1R H1R H H 0 11.704 -56.601 -16.635 +BVQ H20 H20 H H 0 5.743 -54.808 -16.878 +BVQ H20A H20A H H 0 6.514 -54.152 -15.669 +BVQ H20B H20B H H 0 6.928 -53.788 -17.151 +BVQ H25 H25 H H 0 7.059 -50.627 -17.101 +BVQ H25A H25A H H 0 7.647 -51.699 -16.100 +BVQ H25B H25B H H 0 7.316 -50.243 -15.585 +BVQ H26 H26 H H 0 3.724 -50.410 -15.791 +BVQ H26A H26A H H 0 4.548 -50.079 -17.098 +BVQ HN29 HN29 H H 0 5.766 -47.102 -16.072 +BVQ HN2A HN2A H H 0 5.762 -48.120 -17.219 +BVQ H2B H2B H H 0 11.967 -56.036 -20.131 +BVQ H2P H2P H H 0 9.807 -58.405 -23.164 +BVQ H2PA H2PA H H 0 9.453 -57.407 -21.968 +BVQ H2R H2R H H 0 10.687 -58.580 -16.620 +BVQ H30 H30 H H 0 7.219 -52.727 -13.945 +BVQ H30A H30A H H 0 6.188 -52.945 -12.770 +BVQ H31 H31 H H 0 6.773 -51.072 -11.723 +BVQ H31A H31A H H 0 7.295 -50.374 -13.022 +BVQ HN33 HN33 H H 0 9.763 -52.391 -10.785 +BVQ HN3A HN3A H H 0 8.274 -52.356 -10.433 +BVQ H35 H35 H H 0 2.893 -51.250 -12.715 +BVQ H35A H35A H H 0 3.733 -52.061 -11.646 +BVQ H35B H35B H H 0 2.191 -52.354 -11.836 +BVQ H36 H36 H H 0 2.807 -55.773 -10.093 +BVQ H36A H36A H H 0 2.542 -54.224 -10.308 +BVQ H36B H36B H H 0 3.903 -54.865 -10.816 +BVQ H37 H37 H H 0 0.458 -55.880 -11.241 +BVQ H37A H37A H H 0 0.337 -55.606 -12.766 +BVQ H3R H3R H H 0 9.480 -59.241 -18.411 +BVQ HN40 HN40 H H 0 -0.627 -52.806 -10.247 +BVQ HN4A HN4A H H 0 0.000 -54.109 -9.732 +BVQ H41 H41 H H 0 4.358 -57.139 -11.448 +BVQ H41A H41A H H 0 4.685 -57.007 -12.988 +BVQ H42 H42 H H 0 3.563 -59.242 -13.137 +BVQ H42A H42A H H 0 3.829 -59.306 -11.598 +BVQ HN45 HN45 H H 0 7.146 -60.036 -11.812 +BVQ HN4B HN4B H H 0 6.048 -59.632 -10.825 +BVQ H46 H46 H H 0 -0.497 -59.296 -17.630 +BVQ H46A H46A H H 0 -0.473 -57.758 -17.201 +BVQ H46B H46B H H 0 -0.298 -58.893 -16.099 +BVQ H47 H47 H H 0 1.709 -60.207 -15.901 +BVQ H47A H47A H H 0 2.984 -59.946 -16.813 +BVQ H47B H47B H H 0 1.705 -60.675 -17.422 +BVQ H48 H48 H H 0 2.433 -58.621 -20.559 +BVQ H48A H48A H H 0 2.312 -59.868 -19.615 +BVQ H49 H49 H H 0 4.382 -59.201 -18.598 +BVQ H49A H49A H H 0 4.500 -58.078 -19.672 +BVQ H4R H4R H H 0 9.312 -56.901 -19.618 +BVQ HN52 HN52 H H 0 5.910 -61.533 -20.505 +BVQ HN5A HN5A H H 0 5.558 -61.119 -19.077 +BVQ H53 H53 H H 0 1.201 -56.542 -20.845 +BVQ H53A H53A H H 0 2.366 -55.731 -21.529 +BVQ H53B H53B H H 0 1.127 -54.972 -20.905 +BVQ H54 H54 H H 0 3.501 -51.994 -21.557 +BVQ H54A H54A H H 0 2.529 -52.126 -20.303 +BVQ H54B H54B H H 0 2.450 -53.163 -21.496 +BVQ H55 H55 H H 0 5.550 -53.620 -21.730 +BVQ H55A H55A H H 0 4.333 -54.557 -22.037 +BVQ H56 H56 H H 0 5.150 -56.226 -20.748 +BVQ H56A H56A H H 0 6.209 -55.315 -20.073 +BVQ HN59 HN59 H H 0 6.290 -57.824 -21.833 +BVQ H5B H5B H H 0 17.706 -56.674 -18.092 +BVQ H5R H5R H H 0 7.843 -56.070 -18.042 +BVQ H5RA H5RA H H 0 8.302 -57.136 -16.972 +BVQ H60 H60 H H 0 5.786 -50.801 -18.887 +BVQ H60A H60A H H 0 4.710 -50.760 -20.002 +BVQ HN62 HN62 H H 0 6.903 -50.878 -22.590 +BVQ HN6A HN6A H H 0 5.424 -50.769 -22.203 +BVQ HN7A HN7A H H 0 14.873 -57.782 -15.025 +BVQ HN7B HN7B H H 0 13.472 -57.632 -15.553 +BVQ HO7R HO7R H H 0 12.022 -60.077 -17.451 +BVQ HO8R HO8R H H 0 6.447 -57.749 -17.898 loop_ _chem_comp_acedrg.comp_id @@ -376,10 +375,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BVQ CO N21 SING n 1.84 0.06 1.84 0.06 -BVQ CO N22 SING n 1.87 0.05 1.87 0.05 -BVQ CO N23 SING n 1.87 0.05 1.87 0.05 -BVQ CO N24 SING n 1.87 0.05 1.87 0.05 +BVQ CO N21 SINGLE n 1.98 0.06 1.98 0.06 +BVQ CO N22 SINGLE n 2.13 0.1 2.13 0.1 +BVQ CO N23 SINGLE n 1.98 0.06 1.98 0.06 +BVQ CO N24 SINGLE n 2.13 0.1 2.13 0.1 BVQ P O2 SINGLE n 1.607 0.0100 1.607 0.0100 BVQ P O3 SINGLE n 1.600 0.0131 1.600 0.0131 BVQ P O4 DOUBLE n 1.491 0.0100 1.491 0.0100 @@ -564,336 +563,344 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BVQ O2 P O3 100.661 3.00 -BVQ O2 P O4 109.493 3.00 -BVQ O2 P O5 109.493 3.00 -BVQ O3 P O4 108.008 3.00 -BVQ O3 P O5 108.008 3.00 -BVQ O4 P O5 118.304 1.50 -BVQ C2 C1 C19 114.334 3.00 -BVQ C2 C1 C20 113.530 3.00 -BVQ C2 C1 N21 104.755 3.00 -BVQ C19 C1 C20 111.229 3.00 -BVQ C19 C1 N21 108.813 3.00 -BVQ C20 C1 N21 110.055 3.00 -BVQ C1 C2 C3 104.595 3.00 -BVQ C1 C2 C25 113.530 3.00 -BVQ C1 C2 C26 113.530 3.00 -BVQ C3 C2 C25 114.132 1.50 -BVQ C3 C2 C26 107.144 1.50 -BVQ C25 C2 C26 110.191 1.50 -BVQ P O2 C3R 121.082 1.50 -BVQ C2 C3 C4 103.889 3.00 -BVQ C2 C3 C30 118.950 1.50 -BVQ C2 C3 H3 108.277 1.50 -BVQ C4 C3 C30 111.549 3.00 -BVQ C4 C3 H3 111.033 3.00 -BVQ C30 C3 H3 109.515 1.50 -BVQ P O3 C2P 119.008 2.40 -BVQ C3 C4 C5 124.518 3.00 -BVQ C3 C4 N21 112.289 2.95 -BVQ C5 C4 N21 123.194 3.00 -BVQ C4 C5 C6 122.150 3.00 -BVQ C4 C5 C35 118.925 1.50 -BVQ C6 C5 C35 118.925 1.50 -BVQ C5 C6 C7 124.721 3.00 -BVQ C5 C6 N22 123.098 1.50 -BVQ C7 C6 N22 112.181 1.50 -BVQ C6 C7 C8 103.889 3.00 -BVQ C6 C7 C36 110.864 1.70 -BVQ C6 C7 C37 111.549 3.00 -BVQ C8 C7 C36 111.605 1.50 -BVQ C8 C7 C37 106.147 3.00 -BVQ C36 C7 C37 110.778 1.50 -BVQ C7 C8 C9 103.889 3.00 -BVQ C7 C8 C41 114.479 1.67 -BVQ C7 C8 H8 110.439 1.50 -BVQ C9 C8 C41 111.549 3.00 -BVQ C9 C8 H8 111.033 3.00 -BVQ C41 C8 H8 109.515 1.50 -BVQ C8 C9 C10 123.392 3.00 -BVQ C8 C9 N22 113.183 1.78 -BVQ C10 C9 N22 123.425 3.00 -BVQ C9 C10 C11 124.283 3.00 -BVQ C9 C10 H10 117.859 2.75 -BVQ C11 C10 H10 117.859 2.75 -BVQ C10 C11 C12 122.652 2.57 -BVQ C10 C11 N23 123.534 3.00 -BVQ C12 C11 N23 113.814 1.50 -BVQ C11 C12 C13 103.889 3.00 -BVQ C11 C12 C46 110.864 1.70 -BVQ C11 C12 C47 110.864 1.70 -BVQ C13 C12 C46 112.404 3.00 -BVQ C13 C12 C47 112.404 3.00 -BVQ C46 C12 C47 109.315 1.50 -BVQ C12 C13 C14 103.889 3.00 -BVQ C12 C13 C48 115.886 3.00 -BVQ C12 C13 H13 110.273 1.50 -BVQ C14 C13 C48 111.549 3.00 -BVQ C14 C13 H13 111.033 3.00 -BVQ C48 C13 H13 109.515 1.50 -BVQ C13 C14 C15 124.895 3.00 -BVQ C13 C14 N23 111.833 1.78 -BVQ C15 C14 N23 123.272 1.50 -BVQ C14 C15 C16 122.150 3.00 -BVQ C14 C15 C53 118.925 1.50 -BVQ C16 C15 C53 118.925 1.50 -BVQ C15 C16 C17 124.518 3.00 -BVQ C15 C16 N24 123.194 3.00 -BVQ C17 C16 N24 112.289 2.95 -BVQ C16 C17 C18 103.889 3.00 -BVQ C16 C17 C54 110.864 1.70 -BVQ C16 C17 C55 111.549 3.00 -BVQ C18 C17 C54 111.996 1.50 -BVQ C18 C17 C55 110.822 1.50 -BVQ C54 C17 C55 109.774 1.50 -BVQ C17 C18 C19 104.595 3.00 -BVQ C17 C18 C60 115.816 1.50 -BVQ C17 C18 H18 107.985 1.50 -BVQ C19 C18 C60 114.226 3.00 -BVQ C19 C18 H18 107.700 2.40 -BVQ C60 C18 H18 108.011 1.50 -BVQ C1 C19 C18 114.334 3.00 -BVQ C1 C19 N24 108.813 3.00 -BVQ C1 C19 H19 108.123 1.50 -BVQ C18 C19 N24 104.755 3.00 -BVQ C18 C19 H19 110.152 2.22 -BVQ N24 C19 H19 110.121 1.50 -BVQ C1R N1B C2B 126.735 3.00 -BVQ C1R N1B C8B 126.632 3.00 -BVQ C2B N1B C8B 106.633 1.50 -BVQ C2P C1P N59 112.176 2.30 -BVQ C2P C1P H1P 109.243 1.50 -BVQ C2P C1P H1PA 109.243 1.50 -BVQ N59 C1P H1P 108.581 1.50 -BVQ N59 C1P H1PA 108.581 1.50 -BVQ H1P C1P H1PA 108.339 3.00 -BVQ N1B C1R C2R 113.836 2.21 -BVQ N1B C1R O6R 108.593 1.50 -BVQ N1B C1R H1R 109.130 1.50 -BVQ C2R C1R O6R 106.114 1.65 -BVQ C2R C1R H1R 109.222 1.50 -BVQ O6R C1R H1R 109.833 2.53 -BVQ C1 C20 H20 109.484 1.50 -BVQ C1 C20 H20A 109.484 1.50 -BVQ C1 C20 H20B 109.484 1.50 -BVQ H20 C20 H20A 109.496 2.13 -BVQ H20 C20 H20B 109.496 2.13 -BVQ H20A C20 H20B 109.496 2.13 -BVQ C1 N21 C4 108.128 3.00 -BVQ C6 N22 C9 108.742 1.50 -BVQ C11 N23 C14 108.742 1.50 -BVQ C16 N24 C19 108.128 3.00 -BVQ C2 C25 H25 109.469 1.50 -BVQ C2 C25 H25A 109.469 1.50 -BVQ C2 C25 H25B 109.469 1.50 -BVQ H25 C25 H25A 109.332 1.58 -BVQ H25 C25 H25B 109.332 1.58 -BVQ H25A C25 H25B 109.332 1.58 -BVQ C2 C26 C27 115.051 1.50 -BVQ C2 C26 H26 108.507 1.50 -BVQ C2 C26 H26A 108.507 1.50 -BVQ C27 C26 H26 108.462 1.50 -BVQ C27 C26 H26A 108.462 1.50 -BVQ H26 C26 H26A 107.490 1.50 -BVQ C26 C27 O28 121.175 2.80 -BVQ C26 C27 N29 116.762 3.00 -BVQ O28 C27 N29 122.063 1.50 -BVQ C27 N29 HN29 119.975 1.50 -BVQ C27 N29 HN2A 119.975 1.50 -BVQ HN29 N29 HN2A 120.050 3.00 -BVQ N1B C2B N3B 112.856 1.50 -BVQ N1B C2B H2B 122.613 3.00 -BVQ N3B C2B H2B 124.531 3.00 -BVQ O3 C2P C1P 109.479 3.00 -BVQ O3 C2P H2P 109.451 1.50 -BVQ O3 C2P H2PA 109.451 1.50 -BVQ C1P C2P H2P 109.671 2.16 -BVQ C1P C2P H2PA 109.671 2.16 -BVQ H2P C2P H2PA 108.575 3.00 -BVQ C1R C2R C3R 101.348 1.50 -BVQ C1R C2R O7R 110.814 3.00 -BVQ C1R C2R H2R 110.342 1.91 -BVQ C3R C2R O7R 112.059 3.00 -BVQ C3R C2R H2R 110.368 2.92 -BVQ O7R C2R H2R 110.904 1.50 -BVQ C3 C30 C31 114.209 3.00 -BVQ C3 C30 H30 108.813 1.50 -BVQ C3 C30 H30A 108.813 1.50 -BVQ C31 C30 H30 108.703 1.50 -BVQ C31 C30 H30A 108.703 1.50 -BVQ H30 C30 H30A 107.711 1.50 -BVQ C30 C31 C32 113.468 3.00 -BVQ C30 C31 H31 108.869 1.50 -BVQ C30 C31 H31A 108.869 1.50 -BVQ C32 C31 H31 108.867 1.50 -BVQ C32 C31 H31A 108.867 1.50 -BVQ H31 C31 H31A 107.930 1.50 -BVQ C31 C32 N33 117.063 2.62 -BVQ C31 C32 O34 120.408 1.50 -BVQ N33 C32 O34 122.527 1.50 -BVQ C32 N33 HN33 119.917 2.87 -BVQ C32 N33 HN3A 119.917 2.87 -BVQ HN33 N33 HN3A 120.165 3.00 -BVQ C5 C35 H35 109.470 1.50 -BVQ C5 C35 H35A 109.470 1.50 -BVQ C5 C35 H35B 109.470 1.50 -BVQ H35 C35 H35A 109.470 1.50 -BVQ H35 C35 H35B 109.470 1.50 -BVQ H35A C35 H35B 109.470 1.50 -BVQ C7 C36 H36 109.463 1.50 -BVQ C7 C36 H36A 109.463 1.50 -BVQ C7 C36 H36B 109.463 1.50 -BVQ H36 C36 H36A 109.332 1.58 -BVQ H36 C36 H36B 109.332 1.58 -BVQ H36A C36 H36B 109.332 1.58 -BVQ C7 C37 C38 115.438 2.39 -BVQ C7 C37 H37 108.418 1.50 -BVQ C7 C37 H37A 108.418 1.50 -BVQ C38 C37 H37 108.462 1.50 -BVQ C38 C37 H37A 108.462 1.50 -BVQ H37 C37 H37A 107.490 1.50 -BVQ C37 C38 O39 121.175 2.80 -BVQ C37 C38 N40 116.762 3.00 -BVQ O39 C38 N40 122.063 1.50 -BVQ C2B N3B C9B 104.187 1.50 -BVQ O2 C3R C2R 111.755 2.80 -BVQ O2 C3R C4R 109.279 2.42 -BVQ O2 C3R H3R 110.576 1.50 -BVQ C2R C3R C4R 102.511 1.50 -BVQ C2R C3R H3R 110.368 2.92 -BVQ C4R C3R H3R 110.726 2.46 -BVQ C38 N40 HN40 119.975 1.50 -BVQ C38 N40 HN4A 119.975 1.50 -BVQ HN40 N40 HN4A 120.050 3.00 -BVQ C8 C41 C42 114.209 3.00 -BVQ C8 C41 H41 108.813 1.50 -BVQ C8 C41 H41A 108.813 1.50 -BVQ C42 C41 H41 108.703 1.50 -BVQ C42 C41 H41A 108.703 1.50 -BVQ H41 C41 H41A 107.711 1.50 -BVQ C41 C42 C43 113.468 3.00 -BVQ C41 C42 H42 108.869 1.50 -BVQ C41 C42 H42A 108.869 1.50 -BVQ C43 C42 H42 108.867 1.50 -BVQ C43 C42 H42A 108.867 1.50 -BVQ H42 C42 H42A 107.930 1.50 -BVQ C42 C43 O44 120.409 1.50 -BVQ C42 C43 N45 117.063 2.62 -BVQ O44 C43 N45 122.527 1.50 -BVQ C43 N45 HN45 119.917 2.87 -BVQ C43 N45 HN4B 119.917 2.87 -BVQ HN45 N45 HN4B 120.165 3.00 -BVQ C12 C46 H46 109.464 1.50 -BVQ C12 C46 H46A 109.464 1.50 -BVQ C12 C46 H46B 109.464 1.50 -BVQ H46 C46 H46A 109.332 1.58 -BVQ H46 C46 H46B 109.332 1.58 -BVQ H46A C46 H46B 109.332 1.58 -BVQ C12 C47 H47 109.464 1.50 -BVQ C12 C47 H47A 109.464 1.50 -BVQ C12 C47 H47B 109.464 1.50 -BVQ H47 C47 H47A 109.332 1.58 -BVQ H47 C47 H47B 109.332 1.58 -BVQ H47A C47 H47B 109.332 1.58 -BVQ C13 C48 C49 114.209 3.00 -BVQ C13 C48 H48 108.813 1.50 -BVQ C13 C48 H48A 108.813 1.50 -BVQ C49 C48 H48 108.703 1.50 -BVQ C49 C48 H48A 108.703 1.50 -BVQ H48 C48 H48A 107.711 1.50 -BVQ C48 C49 C50 113.468 3.00 -BVQ C48 C49 H49 108.869 1.50 -BVQ C48 C49 H49A 108.869 1.50 -BVQ C50 C49 H49 108.867 1.50 -BVQ C50 C49 H49A 108.867 1.50 -BVQ H49 C49 H49A 107.930 1.50 -BVQ C5B N4B C9B 112.777 1.50 -BVQ C3R C4R C5R 114.817 2.32 -BVQ C3R C4R O6R 105.543 1.50 -BVQ C3R C4R H4R 109.150 1.50 -BVQ C5R C4R O6R 109.116 1.52 -BVQ C5R C4R H4R 108.980 1.50 -BVQ O6R C4R H4R 109.120 1.50 -BVQ C49 C50 O51 120.409 1.50 -BVQ C49 C50 N52 117.063 2.62 -BVQ O51 C50 N52 122.527 1.50 -BVQ C50 N52 HN52 119.917 2.87 -BVQ C50 N52 HN5A 119.917 2.87 -BVQ HN52 N52 HN5A 120.165 3.00 -BVQ C15 C53 H53 109.470 1.50 -BVQ C15 C53 H53A 109.470 1.50 -BVQ C15 C53 H53B 109.470 1.50 -BVQ H53 C53 H53A 109.470 1.50 -BVQ H53 C53 H53B 109.470 1.50 -BVQ H53A C53 H53B 109.470 1.50 -BVQ C17 C54 H54 109.463 1.50 -BVQ C17 C54 H54A 109.463 1.50 -BVQ C17 C54 H54B 109.463 1.50 -BVQ H54 C54 H54A 109.332 1.58 -BVQ H54 C54 H54B 109.332 1.58 -BVQ H54A C54 H54B 109.332 1.58 -BVQ C17 C55 C56 115.629 1.50 -BVQ C17 C55 H55 108.531 1.50 -BVQ C17 C55 H55A 108.531 1.50 -BVQ C56 C55 H55 108.376 1.50 -BVQ C56 C55 H55A 108.376 1.50 -BVQ H55 C55 H55A 107.571 1.50 -BVQ C55 C56 C57 113.194 3.00 -BVQ C55 C56 H56 109.494 1.50 -BVQ C55 C56 H56A 109.494 1.50 -BVQ C57 C56 H56 109.407 1.50 -BVQ C57 C56 H56A 109.407 1.50 -BVQ H56 C56 H56A 107.930 1.50 -BVQ C56 C57 O58 121.526 2.07 -BVQ C56 C57 N59 116.443 2.17 -BVQ O58 C57 N59 122.032 1.50 -BVQ C1P N59 C57 123.269 1.50 -BVQ C1P N59 HN59 118.287 3.00 -BVQ C57 N59 HN59 118.444 3.00 -BVQ N4B C5B N6B 129.051 1.50 -BVQ N4B C5B H5B 115.506 1.50 -BVQ N6B C5B H5B 115.443 1.50 -BVQ C4R C5R O8R 111.425 3.00 -BVQ C4R C5R H5R 109.295 2.17 -BVQ C4R C5R H5RA 109.295 2.17 -BVQ O8R C5R H5R 109.289 1.50 -BVQ O8R C5R H5RA 109.289 1.50 -BVQ H5R C5R H5RA 108.243 3.00 -BVQ C18 C60 C61 112.782 3.00 -BVQ C18 C60 H60 108.983 1.50 -BVQ C18 C60 H60A 108.983 1.50 -BVQ C61 C60 H60 108.950 1.50 -BVQ C61 C60 H60A 108.950 1.50 -BVQ H60 C60 H60A 107.658 1.50 -BVQ C60 C61 N62 116.858 1.50 -BVQ C60 C61 O63 120.779 1.50 -BVQ N62 C61 O63 122.364 1.50 -BVQ C61 N62 HN62 119.975 1.50 -BVQ C61 N62 HN6A 119.975 1.50 -BVQ HN62 N62 HN6A 120.050 3.00 -BVQ C5B N6B C7B 118.444 1.50 -BVQ C1R O6R C4R 109.502 2.85 -BVQ C7B N7A HN7A 119.818 3.00 -BVQ C7B N7A HN7B 119.818 3.00 -BVQ HN7A N7A HN7B 120.363 3.00 -BVQ N6B C7B N7A 118.434 1.50 -BVQ N6B C7B C8B 117.791 1.50 -BVQ N7A C7B C8B 123.775 1.50 -BVQ C2R O7R HO7R 109.217 3.00 -BVQ N1B C8B C7B 134.652 2.47 -BVQ N1B C8B C9B 106.834 1.50 -BVQ C7B C8B C9B 118.514 3.00 -BVQ C5R O8R HO8R 109.004 3.00 -BVQ N3B C9B N4B 127.087 1.50 -BVQ N3B C9B C8B 109.490 3.00 -BVQ N4B C9B C8B 123.423 2.83 -BVQ N23 CO N24 90.065 6.121 -BVQ N23 CO N21 180.0 9.02 -BVQ N23 CO N22 90.065 6.121 -BVQ N24 CO N21 90.065 6.121 -BVQ N24 CO N22 180.0 9.02 -BVQ N21 CO N22 90.065 6.121 +BVQ CO N21 C1 125.9360 5.0 +BVQ CO N21 C4 125.9360 5.0 +BVQ CO N22 C6 125.6290 5.0 +BVQ CO N22 C9 125.6290 5.0 +BVQ CO N23 C11 125.6290 5.0 +BVQ CO N23 C14 125.6290 5.0 +BVQ CO N24 C16 125.9360 5.0 +BVQ CO N24 C19 125.9360 5.0 +BVQ O2 P O3 100.661 3.00 +BVQ O2 P O4 109.493 3.00 +BVQ O2 P O5 109.493 3.00 +BVQ O3 P O4 108.008 3.00 +BVQ O3 P O5 108.008 3.00 +BVQ O4 P O5 118.304 1.50 +BVQ C2 C1 C19 114.334 3.00 +BVQ C2 C1 C20 113.530 3.00 +BVQ C2 C1 N21 104.755 3.00 +BVQ C19 C1 C20 111.229 3.00 +BVQ C19 C1 N21 108.813 3.00 +BVQ C20 C1 N21 110.055 3.00 +BVQ C1 C2 C3 104.595 3.00 +BVQ C1 C2 C25 113.530 3.00 +BVQ C1 C2 C26 113.530 3.00 +BVQ C3 C2 C25 114.132 1.50 +BVQ C3 C2 C26 107.144 1.50 +BVQ C25 C2 C26 110.191 1.50 +BVQ P O2 C3R 121.082 1.50 +BVQ C2 C3 C4 103.889 3.00 +BVQ C2 C3 C30 118.950 1.50 +BVQ C2 C3 H3 108.277 1.50 +BVQ C4 C3 C30 111.549 3.00 +BVQ C4 C3 H3 111.033 3.00 +BVQ C30 C3 H3 109.515 1.50 +BVQ P O3 C2P 119.008 2.40 +BVQ C3 C4 C5 124.518 3.00 +BVQ C3 C4 N21 112.289 2.95 +BVQ C5 C4 N21 123.194 3.00 +BVQ C4 C5 C6 122.150 3.00 +BVQ C4 C5 C35 118.925 1.50 +BVQ C6 C5 C35 118.925 1.50 +BVQ C5 C6 C7 124.721 3.00 +BVQ C5 C6 N22 123.098 1.50 +BVQ C7 C6 N22 112.181 1.50 +BVQ C6 C7 C8 103.889 3.00 +BVQ C6 C7 C36 110.864 1.70 +BVQ C6 C7 C37 111.549 3.00 +BVQ C8 C7 C36 111.605 1.50 +BVQ C8 C7 C37 106.147 3.00 +BVQ C36 C7 C37 110.778 1.50 +BVQ C7 C8 C9 103.889 3.00 +BVQ C7 C8 C41 114.479 1.67 +BVQ C7 C8 H8 110.439 1.50 +BVQ C9 C8 C41 111.549 3.00 +BVQ C9 C8 H8 111.033 3.00 +BVQ C41 C8 H8 109.515 1.50 +BVQ C8 C9 C10 123.392 3.00 +BVQ C8 C9 N22 113.183 1.78 +BVQ C10 C9 N22 123.425 3.00 +BVQ C9 C10 C11 124.283 3.00 +BVQ C9 C10 H10 117.859 2.75 +BVQ C11 C10 H10 117.859 2.75 +BVQ C10 C11 C12 122.652 2.57 +BVQ C10 C11 N23 123.534 3.00 +BVQ C12 C11 N23 113.814 1.50 +BVQ C11 C12 C13 103.889 3.00 +BVQ C11 C12 C46 110.864 1.70 +BVQ C11 C12 C47 110.864 1.70 +BVQ C13 C12 C46 112.404 3.00 +BVQ C13 C12 C47 112.404 3.00 +BVQ C46 C12 C47 109.315 1.50 +BVQ C12 C13 C14 103.889 3.00 +BVQ C12 C13 C48 115.886 3.00 +BVQ C12 C13 H13 110.273 1.50 +BVQ C14 C13 C48 111.549 3.00 +BVQ C14 C13 H13 111.033 3.00 +BVQ C48 C13 H13 109.515 1.50 +BVQ C13 C14 C15 124.895 3.00 +BVQ C13 C14 N23 111.833 1.78 +BVQ C15 C14 N23 123.272 1.50 +BVQ C14 C15 C16 122.150 3.00 +BVQ C14 C15 C53 118.925 1.50 +BVQ C16 C15 C53 118.925 1.50 +BVQ C15 C16 C17 124.518 3.00 +BVQ C15 C16 N24 123.194 3.00 +BVQ C17 C16 N24 112.289 2.95 +BVQ C16 C17 C18 103.889 3.00 +BVQ C16 C17 C54 110.864 1.70 +BVQ C16 C17 C55 111.549 3.00 +BVQ C18 C17 C54 111.996 1.50 +BVQ C18 C17 C55 110.822 1.50 +BVQ C54 C17 C55 109.774 1.50 +BVQ C17 C18 C19 104.595 3.00 +BVQ C17 C18 C60 115.816 1.50 +BVQ C17 C18 H18 107.985 1.50 +BVQ C19 C18 C60 114.226 3.00 +BVQ C19 C18 H18 107.700 2.40 +BVQ C60 C18 H18 108.011 1.50 +BVQ C1 C19 C18 114.334 3.00 +BVQ C1 C19 N24 108.813 3.00 +BVQ C1 C19 H19 108.123 1.50 +BVQ C18 C19 N24 104.755 3.00 +BVQ C18 C19 H19 110.152 2.22 +BVQ N24 C19 H19 110.121 1.50 +BVQ C1R N1B C2B 126.735 3.00 +BVQ C1R N1B C8B 126.632 3.00 +BVQ C2B N1B C8B 106.633 1.50 +BVQ C2P C1P N59 112.176 2.30 +BVQ C2P C1P H1P 109.243 1.50 +BVQ C2P C1P H1PA 109.243 1.50 +BVQ N59 C1P H1P 108.581 1.50 +BVQ N59 C1P H1PA 108.581 1.50 +BVQ H1P C1P H1PA 108.339 3.00 +BVQ N1B C1R C2R 113.836 2.21 +BVQ N1B C1R O6R 108.593 1.50 +BVQ N1B C1R H1R 109.130 1.50 +BVQ C2R C1R O6R 106.114 1.65 +BVQ C2R C1R H1R 109.222 1.50 +BVQ O6R C1R H1R 109.833 2.53 +BVQ C1 C20 H20 109.484 1.50 +BVQ C1 C20 H20A 109.484 1.50 +BVQ C1 C20 H20B 109.484 1.50 +BVQ H20 C20 H20A 109.496 2.13 +BVQ H20 C20 H20B 109.496 2.13 +BVQ H20A C20 H20B 109.496 2.13 +BVQ C1 N21 C4 108.128 3.00 +BVQ C6 N22 C9 108.742 1.50 +BVQ C11 N23 C14 108.742 1.50 +BVQ C16 N24 C19 108.128 3.00 +BVQ C2 C25 H25 109.469 1.50 +BVQ C2 C25 H25A 109.469 1.50 +BVQ C2 C25 H25B 109.469 1.50 +BVQ H25 C25 H25A 109.332 1.58 +BVQ H25 C25 H25B 109.332 1.58 +BVQ H25A C25 H25B 109.332 1.58 +BVQ C2 C26 C27 115.051 1.50 +BVQ C2 C26 H26 108.507 1.50 +BVQ C2 C26 H26A 108.507 1.50 +BVQ C27 C26 H26 108.462 1.50 +BVQ C27 C26 H26A 108.462 1.50 +BVQ H26 C26 H26A 107.490 1.50 +BVQ C26 C27 O28 121.175 2.80 +BVQ C26 C27 N29 116.762 3.00 +BVQ O28 C27 N29 122.063 1.50 +BVQ C27 N29 HN29 119.975 1.50 +BVQ C27 N29 HN2A 119.975 1.50 +BVQ HN29 N29 HN2A 120.050 3.00 +BVQ N1B C2B N3B 112.856 1.50 +BVQ N1B C2B H2B 122.613 3.00 +BVQ N3B C2B H2B 124.531 3.00 +BVQ O3 C2P C1P 109.479 3.00 +BVQ O3 C2P H2P 109.451 1.50 +BVQ O3 C2P H2PA 109.451 1.50 +BVQ C1P C2P H2P 109.671 2.16 +BVQ C1P C2P H2PA 109.671 2.16 +BVQ H2P C2P H2PA 108.575 3.00 +BVQ C1R C2R C3R 101.348 1.50 +BVQ C1R C2R O7R 110.814 3.00 +BVQ C1R C2R H2R 110.342 1.91 +BVQ C3R C2R O7R 112.059 3.00 +BVQ C3R C2R H2R 110.368 2.92 +BVQ O7R C2R H2R 110.904 1.50 +BVQ C3 C30 C31 114.209 3.00 +BVQ C3 C30 H30 108.813 1.50 +BVQ C3 C30 H30A 108.813 1.50 +BVQ C31 C30 H30 108.703 1.50 +BVQ C31 C30 H30A 108.703 1.50 +BVQ H30 C30 H30A 107.711 1.50 +BVQ C30 C31 C32 113.468 3.00 +BVQ C30 C31 H31 108.869 1.50 +BVQ C30 C31 H31A 108.869 1.50 +BVQ C32 C31 H31 108.867 1.50 +BVQ C32 C31 H31A 108.867 1.50 +BVQ H31 C31 H31A 107.930 1.50 +BVQ C31 C32 N33 117.063 2.62 +BVQ C31 C32 O34 120.408 1.50 +BVQ N33 C32 O34 122.527 1.50 +BVQ C32 N33 HN33 119.917 2.87 +BVQ C32 N33 HN3A 119.917 2.87 +BVQ HN33 N33 HN3A 120.165 3.00 +BVQ C5 C35 H35 109.470 1.50 +BVQ C5 C35 H35A 109.470 1.50 +BVQ C5 C35 H35B 109.470 1.50 +BVQ H35 C35 H35A 109.470 1.50 +BVQ H35 C35 H35B 109.470 1.50 +BVQ H35A C35 H35B 109.470 1.50 +BVQ C7 C36 H36 109.463 1.50 +BVQ C7 C36 H36A 109.463 1.50 +BVQ C7 C36 H36B 109.463 1.50 +BVQ H36 C36 H36A 109.332 1.58 +BVQ H36 C36 H36B 109.332 1.58 +BVQ H36A C36 H36B 109.332 1.58 +BVQ C7 C37 C38 115.438 2.39 +BVQ C7 C37 H37 108.418 1.50 +BVQ C7 C37 H37A 108.418 1.50 +BVQ C38 C37 H37 108.462 1.50 +BVQ C38 C37 H37A 108.462 1.50 +BVQ H37 C37 H37A 107.490 1.50 +BVQ C37 C38 O39 121.175 2.80 +BVQ C37 C38 N40 116.762 3.00 +BVQ O39 C38 N40 122.063 1.50 +BVQ C2B N3B C9B 104.187 1.50 +BVQ O2 C3R C2R 111.755 2.80 +BVQ O2 C3R C4R 109.279 2.42 +BVQ O2 C3R H3R 110.576 1.50 +BVQ C2R C3R C4R 102.511 1.50 +BVQ C2R C3R H3R 110.368 2.92 +BVQ C4R C3R H3R 110.726 2.46 +BVQ C38 N40 HN40 119.975 1.50 +BVQ C38 N40 HN4A 119.975 1.50 +BVQ HN40 N40 HN4A 120.050 3.00 +BVQ C8 C41 C42 114.209 3.00 +BVQ C8 C41 H41 108.813 1.50 +BVQ C8 C41 H41A 108.813 1.50 +BVQ C42 C41 H41 108.703 1.50 +BVQ C42 C41 H41A 108.703 1.50 +BVQ H41 C41 H41A 107.711 1.50 +BVQ C41 C42 C43 113.468 3.00 +BVQ C41 C42 H42 108.869 1.50 +BVQ C41 C42 H42A 108.869 1.50 +BVQ C43 C42 H42 108.867 1.50 +BVQ C43 C42 H42A 108.867 1.50 +BVQ H42 C42 H42A 107.930 1.50 +BVQ C42 C43 O44 120.409 1.50 +BVQ C42 C43 N45 117.063 2.62 +BVQ O44 C43 N45 122.527 1.50 +BVQ C43 N45 HN45 119.917 2.87 +BVQ C43 N45 HN4B 119.917 2.87 +BVQ HN45 N45 HN4B 120.165 3.00 +BVQ C12 C46 H46 109.464 1.50 +BVQ C12 C46 H46A 109.464 1.50 +BVQ C12 C46 H46B 109.464 1.50 +BVQ H46 C46 H46A 109.332 1.58 +BVQ H46 C46 H46B 109.332 1.58 +BVQ H46A C46 H46B 109.332 1.58 +BVQ C12 C47 H47 109.464 1.50 +BVQ C12 C47 H47A 109.464 1.50 +BVQ C12 C47 H47B 109.464 1.50 +BVQ H47 C47 H47A 109.332 1.58 +BVQ H47 C47 H47B 109.332 1.58 +BVQ H47A C47 H47B 109.332 1.58 +BVQ C13 C48 C49 114.209 3.00 +BVQ C13 C48 H48 108.813 1.50 +BVQ C13 C48 H48A 108.813 1.50 +BVQ C49 C48 H48 108.703 1.50 +BVQ C49 C48 H48A 108.703 1.50 +BVQ H48 C48 H48A 107.711 1.50 +BVQ C48 C49 C50 113.468 3.00 +BVQ C48 C49 H49 108.869 1.50 +BVQ C48 C49 H49A 108.869 1.50 +BVQ C50 C49 H49 108.867 1.50 +BVQ C50 C49 H49A 108.867 1.50 +BVQ H49 C49 H49A 107.930 1.50 +BVQ C5B N4B C9B 112.777 1.50 +BVQ C3R C4R C5R 114.817 2.32 +BVQ C3R C4R O6R 105.543 1.50 +BVQ C3R C4R H4R 109.150 1.50 +BVQ C5R C4R O6R 109.116 1.52 +BVQ C5R C4R H4R 108.980 1.50 +BVQ O6R C4R H4R 109.120 1.50 +BVQ C49 C50 O51 120.409 1.50 +BVQ C49 C50 N52 117.063 2.62 +BVQ O51 C50 N52 122.527 1.50 +BVQ C50 N52 HN52 119.917 2.87 +BVQ C50 N52 HN5A 119.917 2.87 +BVQ HN52 N52 HN5A 120.165 3.00 +BVQ C15 C53 H53 109.470 1.50 +BVQ C15 C53 H53A 109.470 1.50 +BVQ C15 C53 H53B 109.470 1.50 +BVQ H53 C53 H53A 109.470 1.50 +BVQ H53 C53 H53B 109.470 1.50 +BVQ H53A C53 H53B 109.470 1.50 +BVQ C17 C54 H54 109.463 1.50 +BVQ C17 C54 H54A 109.463 1.50 +BVQ C17 C54 H54B 109.463 1.50 +BVQ H54 C54 H54A 109.332 1.58 +BVQ H54 C54 H54B 109.332 1.58 +BVQ H54A C54 H54B 109.332 1.58 +BVQ C17 C55 C56 115.629 1.50 +BVQ C17 C55 H55 108.531 1.50 +BVQ C17 C55 H55A 108.531 1.50 +BVQ C56 C55 H55 108.376 1.50 +BVQ C56 C55 H55A 108.376 1.50 +BVQ H55 C55 H55A 107.571 1.50 +BVQ C55 C56 C57 113.194 3.00 +BVQ C55 C56 H56 109.494 1.50 +BVQ C55 C56 H56A 109.494 1.50 +BVQ C57 C56 H56 109.407 1.50 +BVQ C57 C56 H56A 109.407 1.50 +BVQ H56 C56 H56A 107.930 1.50 +BVQ C56 C57 O58 121.526 2.07 +BVQ C56 C57 N59 116.443 2.17 +BVQ O58 C57 N59 122.032 1.50 +BVQ C1P N59 C57 123.269 1.50 +BVQ C1P N59 HN59 118.287 3.00 +BVQ C57 N59 HN59 118.444 3.00 +BVQ N4B C5B N6B 129.051 1.50 +BVQ N4B C5B H5B 115.506 1.50 +BVQ N6B C5B H5B 115.443 1.50 +BVQ C4R C5R O8R 111.425 3.00 +BVQ C4R C5R H5R 109.295 2.17 +BVQ C4R C5R H5RA 109.295 2.17 +BVQ O8R C5R H5R 109.289 1.50 +BVQ O8R C5R H5RA 109.289 1.50 +BVQ H5R C5R H5RA 108.243 3.00 +BVQ C18 C60 C61 112.782 3.00 +BVQ C18 C60 H60 108.983 1.50 +BVQ C18 C60 H60A 108.983 1.50 +BVQ C61 C60 H60 108.950 1.50 +BVQ C61 C60 H60A 108.950 1.50 +BVQ H60 C60 H60A 107.658 1.50 +BVQ C60 C61 N62 116.858 1.50 +BVQ C60 C61 O63 120.779 1.50 +BVQ N62 C61 O63 122.364 1.50 +BVQ C61 N62 HN62 119.975 1.50 +BVQ C61 N62 HN6A 119.975 1.50 +BVQ HN62 N62 HN6A 120.050 3.00 +BVQ C5B N6B C7B 118.444 1.50 +BVQ C1R O6R C4R 109.502 2.85 +BVQ C7B N7A HN7A 119.818 3.00 +BVQ C7B N7A HN7B 119.818 3.00 +BVQ HN7A N7A HN7B 120.363 3.00 +BVQ N6B C7B N7A 118.434 1.50 +BVQ N6B C7B C8B 117.791 1.50 +BVQ N7A C7B C8B 123.775 1.50 +BVQ C2R O7R HO7R 109.217 3.00 +BVQ N1B C8B C7B 134.652 2.47 +BVQ N1B C8B C9B 106.834 1.50 +BVQ C7B C8B C9B 118.514 3.00 +BVQ C5R O8R HO8R 109.004 3.00 +BVQ N3B C9B N4B 127.087 1.50 +BVQ N3B C9B C8B 109.490 3.00 +BVQ N4B C9B C8B 123.423 2.83 +BVQ N23 CO N24 90.29 8.58 +BVQ N23 CO N21 108.29 14.37 +BVQ N23 CO N22 90.29 8.58 +BVQ N24 CO N21 90.29 8.58 +BVQ N24 CO N22 176.67 6.02 +BVQ N21 CO N22 90.29 8.58 loop_ _chem_comp_tor.comp_id @@ -905,110 +912,92 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BVQ sp3_sp3_86 C3R O2 P O3 -60.000 10.0 3 -BVQ sp3_sp3_88 C2P O3 P O2 180.000 10.0 3 -BVQ sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 -BVQ sp2_sp2_37 C7 C6 N22 C9 0.000 5.0 1 -BVQ sp3_sp3_80 C36 C7 C8 C41 -60.000 10.0 3 -BVQ sp3_sp3_144 H36 C36 C7 C37 60.000 10.0 3 -BVQ sp3_sp3_153 C38 C37 C7 C36 60.000 10.0 3 -BVQ sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 -BVQ sp3_sp3_160 C42 C41 C8 C7 180.000 10.0 3 -BVQ sp2_sp2_39 C11 C10 C9 C8 180.000 5.0 2 -BVQ sp2_sp2_42 H10 C10 C9 N22 180.000 5.0 2 -BVQ sp2_sp2_27 C8 C9 N22 C6 0.000 5.0 1 -BVQ sp2_sp2_43 C9 C10 C11 C12 180.000 5.0 2 -BVQ sp2_sp2_46 H10 C10 C11 N23 180.000 5.0 2 -BVQ sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -BVQ sp2_sp2_47 C12 C11 N23 C14 0.000 5.0 1 -BVQ sp3_sp3_5 C46 C12 C13 C48 -60.000 10.0 3 -BVQ sp3_sp3_175 C47 C12 C46 H46 -60.000 10.0 3 -BVQ sp3_sp3_184 C46 C12 C47 H47 -60.000 10.0 3 -BVQ sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -BVQ sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 -BVQ sp2_sp2_49 C13 C14 C15 C16 180.000 5.0 2 -BVQ sp2_sp2_52 N23 C14 C15 C53 180.000 5.0 2 -BVQ sp2_sp2_1 C13 C14 N23 C11 0.000 5.0 1 -BVQ sp2_sp2_53 C53 C15 C16 C17 180.000 5.0 2 -BVQ sp2_sp2_56 C14 C15 C16 N24 180.000 5.0 2 -BVQ sp2_sp3_49 C14 C15 C53 H53 0.000 20.0 6 -BVQ sp3_sp3_35 C20 C1 C2 C25 -60.000 10.0 3 -BVQ sp3_sp3_94 C20 C1 C19 C18 60.000 10.0 3 -BVQ sp3_sp3_100 C2 C1 C20 H20 180.000 10.0 3 -BVQ sp2_sp3_42 C4 N21 C1 C20 -120.000 20.0 6 -BVQ sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -BVQ sp2_sp2_57 C17 C16 N24 C19 0.000 5.0 1 -BVQ sp3_sp3_14 C54 C17 C18 C60 -60.000 10.0 3 -BVQ sp3_sp3_202 C55 C17 C54 H54 -60.000 10.0 3 -BVQ sp3_sp3_211 C54 C17 C55 C56 -60.000 10.0 3 -BVQ sp3_sp3_23 C60 C18 C19 C1 60.000 10.0 3 -BVQ sp3_sp3_214 C17 C18 C60 C61 180.000 10.0 3 -BVQ sp2_sp3_20 C16 N24 C19 C1 120.000 20.0 6 -BVQ sp2_sp3_55 C2B N1B C1R C2R 150.000 20.0 6 -BVQ const_sp2_sp2_5 N3B C2B N1B C8B 0.000 0.0 1 -BVQ const_sp2_sp2_8 H2B C2B N1B C1R 0.000 0.0 1 -BVQ const_59 C9B C8B N1B C2B 0.000 0.0 1 -BVQ const_62 C7B C8B N1B C1R 0.000 0.0 1 -BVQ sp3_sp3_223 N59 C1P C2P O3 180.000 10.0 3 -BVQ sp2_sp3_62 C57 N59 C1P C2P 120.000 20.0 6 -BVQ sp3_sp3_50 N1B C1R C2R O7R 60.000 10.0 3 -BVQ sp3_sp3_233 N1B C1R O6R C4R 60.000 10.0 3 -BVQ sp3_sp3_115 C26 C2 C25 H25 -60.000 10.0 3 -BVQ sp3_sp3_124 C25 C2 C26 C27 -60.000 10.0 3 -BVQ sp3_sp3_41 C25 C2 C3 C30 -60.000 10.0 3 -BVQ sp2_sp3_68 O28 C27 C26 C2 120.000 20.0 6 -BVQ sp2_sp2_63 C26 C27 N29 HN29 180.000 5.0 2 -BVQ sp2_sp2_66 O28 C27 N29 HN2A 180.000 5.0 2 -BVQ const_sp2_sp2_9 N1B C2B N3B C9B 0.000 0.0 1 -BVQ sp3_sp3_59 O7R C2R C3R O2 -60.000 10.0 3 -BVQ sp3_sp3_235 C1R C2R O7R HO7R 180.000 10.0 3 -BVQ sp3_sp3_127 C2R C3R O2 P 180.000 10.0 3 -BVQ sp3_sp3_238 C3 C30 C31 C32 180.000 10.0 3 -BVQ sp2_sp3_74 N33 C32 C31 C30 120.000 20.0 6 -BVQ sp2_sp2_67 C31 C32 N33 HN33 180.000 5.0 2 -BVQ sp2_sp2_70 O34 C32 N33 HN3A 180.000 5.0 2 -BVQ sp2_sp3_80 O39 C38 C37 C7 120.000 20.0 6 -BVQ sp2_sp2_71 C37 C38 N40 HN40 180.000 5.0 2 -BVQ sp2_sp2_74 O39 C38 N40 HN4A 180.000 5.0 2 -BVQ sp3_sp3_130 C2 C3 C30 C31 180.000 10.0 3 -BVQ sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 -BVQ const_11 C8B C9B N3B C2B 0.000 0.0 1 -BVQ sp3_sp3_68 O2 C3R C4R C5R 60.000 10.0 3 -BVQ sp3_sp3_247 C8 C41 C42 C43 180.000 10.0 3 -BVQ sp2_sp3_86 O44 C43 C42 C41 120.000 20.0 6 -BVQ sp2_sp2_75 C42 C43 N45 HN45 180.000 5.0 2 -BVQ sp2_sp2_78 O44 C43 N45 HN4B 180.000 5.0 2 -BVQ sp3_sp3_139 C1P C2P O3 P 180.000 10.0 3 -BVQ sp3_sp3_256 C13 C48 C49 C50 180.000 10.0 3 -BVQ sp2_sp3_92 O51 C50 C49 C48 120.000 20.0 6 -BVQ const_17 N6B C5B N4B C9B 0.000 0.0 1 -BVQ const_79 C8B C9B N4B C5B 0.000 0.0 1 -BVQ sp3_sp3_265 C3R C4R C5R O8R 180.000 10.0 3 -BVQ sp3_sp3_74 C5R C4R O6R C1R 180.000 10.0 3 -BVQ sp2_sp2_81 C49 C50 N52 HN52 180.000 5.0 2 -BVQ sp2_sp2_84 O51 C50 N52 HN5A 180.000 5.0 2 -BVQ sp3_sp3_274 C17 C55 C56 C57 180.000 10.0 3 -BVQ sp2_sp2_3 C3 C4 N21 C1 0.000 5.0 1 -BVQ sp2_sp2_29 C3 C4 C5 C6 180.000 5.0 2 -BVQ sp2_sp2_32 N21 C4 C5 C35 180.000 5.0 2 -BVQ sp2_sp3_98 O58 C57 C56 C55 120.000 20.0 6 -BVQ sp2_sp2_85 C56 C57 N59 C1P 180.000 5.0 2 -BVQ sp2_sp2_88 O58 C57 N59 HN59 180.000 5.0 2 -BVQ const_19 N4B C5B N6B C7B 0.000 0.0 1 -BVQ sp3_sp3_283 C4R C5R O8R HO8R 180.000 10.0 3 -BVQ sp2_sp3_104 N62 C61 C60 C18 120.000 20.0 6 -BVQ sp2_sp2_89 C60 C61 N62 HN62 180.000 5.0 2 -BVQ sp2_sp2_92 O63 C61 N62 HN6A 180.000 5.0 2 -BVQ const_21 C8B C7B N6B C5B 0.000 0.0 1 -BVQ sp2_sp2_93 C8B C7B N7A HN7A 180.000 5.0 2 -BVQ sp2_sp2_96 N6B C7B N7A HN7B 180.000 5.0 2 -BVQ const_23 N6B C7B C8B C9B 0.000 0.0 1 -BVQ const_26 N7A C7B C8B N1B 0.000 0.0 1 -BVQ const_13 N1B C8B C9B N3B 0.000 0.0 1 -BVQ const_16 C7B C8B C9B N4B 0.000 0.0 1 -BVQ sp2_sp2_33 C35 C5 C6 C7 180.000 5.0 2 -BVQ sp2_sp2_36 C4 C5 C6 N22 180.000 5.0 2 -BVQ sp2_sp3_43 C4 C5 C35 H35 0.000 20.0 6 +BVQ sp3_sp3_1 C3R O2 P O3 -60.000 10.0 3 +BVQ sp3_sp3_2 C2P O3 P O2 180.000 10.0 3 +BVQ sp2_sp3_1 C5 C6 C7 C36 -60.000 20.0 6 +BVQ sp2_sp2_1 C5 C6 N22 C9 180.000 5.0 1 +BVQ sp3_sp3_3 C36 C7 C8 C41 -60.000 10.0 3 +BVQ sp3_sp3_4 H36 C36 C7 C37 60.000 10.0 3 +BVQ sp3_sp3_5 C38 C37 C7 C36 60.000 10.0 3 +BVQ sp2_sp3_2 C10 C9 C8 C41 -60.000 20.0 6 +BVQ sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +BVQ sp2_sp2_2 C11 C10 C9 C8 180.000 5.0 2 +BVQ sp2_sp2_3 C10 C9 N22 C6 180.000 5.0 1 +BVQ sp2_sp2_4 C9 C10 C11 C12 180.000 5.0 2 +BVQ sp2_sp3_3 C10 C11 C12 C46 60.000 20.0 6 +BVQ sp2_sp2_5 C10 C11 N23 C14 180.000 5.0 1 +BVQ sp3_sp3_7 C46 C12 C13 C48 -60.000 10.0 3 +BVQ sp3_sp3_8 C47 C12 C46 H46 -60.000 10.0 3 +BVQ sp3_sp3_9 C46 C12 C47 H47 -60.000 10.0 3 +BVQ sp2_sp3_4 C15 C14 C13 C48 -60.000 20.0 6 +BVQ sp3_sp3_10 C12 C13 C48 C49 180.000 10.0 3 +BVQ sp2_sp2_6 C13 C14 C15 C53 0.000 5.0 2 +BVQ sp2_sp2_7 C15 C14 N23 C11 180.000 5.0 1 +BVQ sp2_sp2_8 C53 C15 C16 C17 180.000 5.0 2 +BVQ sp2_sp3_5 C14 C15 C53 H53 0.000 20.0 6 +BVQ sp3_sp3_11 C20 C1 C2 C25 -60.000 10.0 3 +BVQ sp3_sp3_12 C20 C1 C19 C18 60.000 10.0 3 +BVQ sp3_sp3_13 C2 C1 C20 H20 180.000 10.0 3 +BVQ sp2_sp3_6 C4 N21 C1 C20 -120.000 20.0 6 +BVQ sp2_sp3_7 C15 C16 C17 C54 -60.000 20.0 6 +BVQ sp2_sp2_9 C15 C16 N24 C19 180.000 5.0 1 +BVQ sp3_sp3_14 C54 C17 C18 C60 -60.000 10.0 3 +BVQ sp3_sp3_15 C55 C17 C54 H54 -60.000 10.0 3 +BVQ sp3_sp3_16 C54 C17 C55 C56 -60.000 10.0 3 +BVQ sp3_sp3_17 C60 C18 C19 C1 60.000 10.0 3 +BVQ sp3_sp3_18 C17 C18 C60 C61 180.000 10.0 3 +BVQ sp2_sp3_8 C16 N24 C19 C1 120.000 20.0 6 +BVQ sp2_sp3_9 C2B N1B C1R C2R 150.000 20.0 6 +BVQ const_0 N3B C2B N1B C1R 180.000 0.0 1 +BVQ const_1 C7B C8B N1B C1R 0.000 0.0 1 +BVQ sp3_sp3_19 N59 C1P C2P O3 180.000 10.0 3 +BVQ sp2_sp3_10 C57 N59 C1P C2P 120.000 20.0 6 +BVQ sp3_sp3_20 N1B C1R C2R O7R 60.000 10.0 3 +BVQ sp3_sp3_21 N1B C1R O6R C4R 60.000 10.0 3 +BVQ sp3_sp3_22 C26 C2 C25 H25 -60.000 10.0 3 +BVQ sp3_sp3_23 C25 C2 C26 C27 -60.000 10.0 3 +BVQ sp3_sp3_24 C25 C2 C3 C30 -60.000 10.0 3 +BVQ sp2_sp3_11 O28 C27 C26 C2 120.000 20.0 6 +BVQ sp2_sp2_10 C26 C27 N29 HN29 180.000 5.0 2 +BVQ const_2 N1B C2B N3B C9B 0.000 0.0 1 +BVQ sp3_sp3_25 O7R C2R C3R O2 -60.000 10.0 3 +BVQ sp3_sp3_26 C1R C2R O7R HO7R 180.000 10.0 3 +BVQ sp3_sp3_27 C2R C3R O2 P 180.000 10.0 3 +BVQ sp3_sp3_28 C3 C30 C31 C32 180.000 10.0 3 +BVQ sp2_sp3_12 N33 C32 C31 C30 120.000 20.0 6 +BVQ sp2_sp2_11 C31 C32 N33 HN33 180.000 5.0 2 +BVQ sp2_sp3_13 O39 C38 C37 C7 120.000 20.0 6 +BVQ sp2_sp2_12 C37 C38 N40 HN40 180.000 5.0 2 +BVQ sp3_sp3_29 C2 C3 C30 C31 180.000 10.0 3 +BVQ sp2_sp3_14 C5 C4 C3 C30 -60.000 20.0 6 +BVQ const_3 N4B C9B N3B C2B 180.000 0.0 1 +BVQ sp3_sp3_30 O2 C3R C4R C5R 60.000 10.0 3 +BVQ sp3_sp3_31 C8 C41 C42 C43 180.000 10.0 3 +BVQ sp2_sp3_15 O44 C43 C42 C41 120.000 20.0 6 +BVQ sp2_sp2_13 C42 C43 N45 HN45 180.000 5.0 2 +BVQ sp3_sp3_32 C1P C2P O3 P 180.000 10.0 3 +BVQ sp3_sp3_33 C13 C48 C49 C50 180.000 10.0 3 +BVQ sp2_sp3_16 O51 C50 C49 C48 120.000 20.0 6 +BVQ const_4 N6B C5B N4B C9B 0.000 0.0 1 +BVQ const_5 N3B C9B N4B C5B 180.000 0.0 1 +BVQ sp3_sp3_34 C3R C4R C5R O8R 180.000 10.0 3 +BVQ sp3_sp3_35 C5R C4R O6R C1R 180.000 10.0 3 +BVQ sp2_sp2_14 C49 C50 N52 HN52 180.000 5.0 2 +BVQ sp3_sp3_36 C17 C55 C56 C57 180.000 10.0 3 +BVQ sp2_sp2_15 C5 C4 N21 C1 180.000 5.0 1 +BVQ sp2_sp2_16 C3 C4 C5 C35 0.000 5.0 2 +BVQ sp2_sp3_17 O58 C57 C56 C55 120.000 20.0 6 +BVQ sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +BVQ const_6 N4B C5B N6B C7B 0.000 0.0 1 +BVQ sp3_sp3_37 C4R C5R O8R HO8R 180.000 10.0 3 +BVQ sp2_sp3_18 N62 C61 C60 C18 120.000 20.0 6 +BVQ sp2_sp2_18 C60 C61 N62 HN62 180.000 5.0 2 +BVQ const_7 N7A C7B N6B C5B 180.000 0.0 1 +BVQ sp2_sp2_19 N6B C7B N7A HN7A 0.000 5.0 2 +BVQ const_8 N7A C7B C8B N1B 0.000 0.0 1 +BVQ const_9 N1B C8B C9B N3B 0.000 0.0 1 +BVQ sp2_sp2_20 C35 C5 C6 C7 180.000 5.0 2 +BVQ sp2_sp3_19 C4 C5 C35 H35 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -1024,21 +1013,37 @@ BVQ chir_3 C2 C1 C3 C26 positive BVQ chir_4 C3 C4 C2 C30 positive BVQ chir_5 C7 C6 C8 C37 positive BVQ chir_6 C8 C9 C7 C41 positive -BVQ chir_7 C13 C14 C12 C48 positive -BVQ chir_8 C17 C16 C18 C55 negative -BVQ chir_9 C18 C19 C17 C60 negative -BVQ chir_10 C19 N24 C1 C18 negative -BVQ chir_11 C1R O6R N1B C2R positive -BVQ chir_12 C2R O7R C1R C3R negative -BVQ chir_13 C3R O2 C4R C2R positive -BVQ chir_14 C4R O6R C3R C5R negative -BVQ chir_15 C12 C11 C13 C46 both +BVQ chir_7 C12 C11 C13 C46 both +BVQ chir_8 C13 C14 C12 C48 positive +BVQ chir_9 C17 C16 C18 C55 negative +BVQ chir_10 C18 C19 C17 C60 negative +BVQ chir_11 C19 N24 C1 C18 negative +BVQ chir_12 C1R O6R N1B C2R positive +BVQ chir_13 C2R O7R C1R C3R negative +BVQ chir_14 C3R O2 C4R C2R positive +BVQ chir_15 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BVQ plan-27 CO 0.060 +BVQ plan-27 N21 0.060 +BVQ plan-27 C1 0.060 +BVQ plan-27 C4 0.060 +BVQ plan-28 CO 0.060 +BVQ plan-28 N22 0.060 +BVQ plan-28 C6 0.060 +BVQ plan-28 C9 0.060 +BVQ plan-29 CO 0.060 +BVQ plan-29 N23 0.060 +BVQ plan-29 C11 0.060 +BVQ plan-29 C14 0.060 +BVQ plan-30 CO 0.060 +BVQ plan-30 N24 0.060 +BVQ plan-30 C16 0.060 +BVQ plan-30 C19 0.060 BVQ plan-1 C1R 0.020 BVQ plan-1 C2B 0.020 BVQ plan-1 C7B 0.020 @@ -1202,14 +1207,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BVQ acedrg 287 "dictionary generator" -BVQ acedrg_database 12 "data source" -BVQ rdkit 2019.09.1 "Chemoinformatics tool" -BVQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BVQ servalcat 0.4.62 'optimization tool' +BVQ acedrg 311 'dictionary generator' +BVQ 'acedrg_database' 12 'data source' +BVQ rdkit 2019.09.1 'Chemoinformatics tool' +BVQ servalcat 0.4.93 'optimization tool' +BVQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BW9.cif b/b/BW9.cif index 76a126a268..ec52550cab 100644 --- a/b/BW9.cif +++ b/b/BW9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BW9 BW9 "Chromium Protoporphyrin IX" NON-POLYMER 72 42 . data_comp_BW9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BW9 CR CR CR CR 2.00 -0.649 -1.191 13.169 -BW9 CHA CHA C C1 0 -2.885 -3.116 14.825 -BW9 CHB CHB C C1 0 1.800 -3.422 13.792 -BW9 CHC CHC C C1 0 1.632 1.192 12.351 -BW9 CHD CHD C C1 0 -3.161 0.687 11.898 -BW9 NA NA N NRD5 0 -0.545 -2.990 14.203 -BW9 C1A C1A C CR5 0 -1.600 -3.666 14.717 -BW9 C2A C2A C CR5 0 -1.199 -4.950 15.028 -BW9 C3A C3A C CR5 0 0.135 -5.040 14.739 -BW9 C4A C4A C CR5 0 0.525 -3.825 14.225 -BW9 CMA CMA C CH3 0 0.997 -6.261 14.935 -BW9 CAA CAA C CH2 0 -2.073 -6.036 15.603 -BW9 CBA CBA C CH2 0 -2.133 -6.051 17.128 -BW9 CGA CGA C C 0 -2.905 -7.227 17.719 -BW9 O1A O1A O OC -1 -2.253 -8.209 18.130 -BW9 O2A O2A O O 0 -4.151 -7.147 17.760 -BW9 NB NB N NRD5 -1 1.428 -1.138 13.069 -BW9 C1B C1B C CR5 0 2.262 -2.150 13.410 -BW9 C2B C2B C CR5 0 3.577 -1.694 13.378 -BW9 C3B C3B C CR5 0 3.563 -0.356 12.920 -BW9 C4B C4B C CR5 0 2.215 -0.031 12.769 -BW9 CMB CMB C CH3 0 4.820 -2.488 13.684 -BW9 CAB CAB C C1 0 4.780 0.484 12.761 -BW9 CBB CBB C C2 0 5.041 1.511 11.987 -BW9 NC NC N NRD5 0 -0.730 0.668 12.245 -BW9 C1C C1C C CR5 0 0.299 1.522 12.035 -BW9 C2C C2C C CR5 0 -0.181 2.705 11.470 -BW9 C3C C3C C CR5 0 -1.592 2.581 11.350 -BW9 C4C C4C C CR5 0 -1.884 1.289 11.781 -BW9 CMC CMC C CH3 0 0.638 3.904 11.074 -BW9 CAC CAC C C1 0 -2.596 3.517 10.776 -BW9 CBC CBC C C2 0 -2.704 4.827 10.765 -BW9 ND ND N NRD5 -1 -2.726 -1.222 13.317 -BW9 C1D C1D C CR5 0 -3.586 -0.332 12.762 -BW9 C2D C2D C CR5 0 -4.852 -0.571 13.244 -BW9 C3D C3D C CR5 0 -4.773 -1.645 14.087 -BW9 C4D C4D C CR5 0 -3.449 -2.040 14.121 -BW9 CMD CMD C CH3 0 -6.109 0.194 12.916 -BW9 CAD CAD C CH2 0 -5.913 -2.283 14.839 -BW9 CBD CBD C CH2 0 -6.589 -3.434 14.099 -BW9 CGD CGD C C 0 -7.785 -4.037 14.829 -BW9 O1D O1D O O 0 -8.910 -3.534 14.626 -BW9 O2D O2D O OC -1 -7.578 -5.003 15.593 -BW9 H1 H1 H H 0 -3.479 -3.596 15.383 -BW9 H2 H2 H H 0 2.466 -4.093 13.826 -BW9 H3 H3 H H 0 2.257 1.891 12.236 -BW9 H4 H4 H H 0 -3.850 1.118 11.414 -BW9 H5 H5 H H 0 0.739 -6.723 15.748 -BW9 H6 H6 H H 0 1.929 -6.004 15.007 -BW9 H7 H7 H H 0 0.888 -6.860 14.178 -BW9 H8 H8 H H 0 -1.760 -6.913 15.292 -BW9 H9 H9 H H 0 -2.986 -5.933 15.257 -BW9 H10 H10 H H 0 -2.551 -5.214 17.437 -BW9 H11 H11 H H 0 -1.213 -6.070 17.481 -BW9 H13 H13 H H 0 4.597 -3.265 14.220 -BW9 H14 H14 H H 0 5.447 -1.939 14.181 -BW9 H15 H15 H H 0 5.234 -2.777 12.855 -BW9 H16 H16 H H 0 5.542 0.198 13.239 -BW9 H17 H17 H H 0 5.893 1.915 12.015 -BW9 H18 H18 H H 0 4.378 1.853 11.411 -BW9 H19 H19 H H 0 1.445 3.949 11.610 -BW9 H20 H20 H H 0 0.128 4.714 11.218 -BW9 H21 H21 H H 0 0.878 3.838 10.136 -BW9 H22 H22 H H 0 -3.368 3.107 10.419 -BW9 H23 H23 H H 0 -3.448 5.232 10.351 -BW9 H24 H24 H H 0 -2.036 5.364 11.157 -BW9 H25 H25 H H 0 -6.854 -0.420 12.816 -BW9 H26 H26 H H 0 -5.998 0.683 12.087 -BW9 H27 H27 H H 0 -6.304 0.820 13.633 -BW9 H28 H28 H H 0 -5.584 -2.619 15.702 -BW9 H29 H29 H H 0 -6.590 -1.606 15.052 -BW9 H30 H30 H H 0 -6.889 -3.111 13.218 -BW9 H31 H31 H H 0 -5.925 -4.144 13.944 +BW9 CR CR CR CR 2.00 -0.670 -1.085 13.264 +BW9 CHA CHA C C1 0 -2.956 -3.255 14.571 +BW9 CHB CHB C C1 0 1.840 -3.233 14.116 +BW9 CHC CHC C C1 0 1.612 1.092 11.959 +BW9 CHD CHD C C1 0 -3.206 1.064 12.446 +BW9 NA NA N NRD5 1 -0.572 -2.957 14.200 +BW9 C1A C1A C CR5 0 -1.623 -3.680 14.664 +BW9 C2A C2A C CR5 0 -1.154 -4.855 15.221 +BW9 C3A C3A C CR5 0 0.207 -4.844 15.099 +BW9 C4A C4A C CR5 0 0.553 -3.675 14.461 +BW9 CMA CMA C CH3 0 1.141 -5.930 15.568 +BW9 CAA CAA C CH2 0 -1.990 -5.939 15.855 +BW9 CBA CBA C CH2 0 -2.285 -5.715 17.335 +BW9 CGA CGA C C 0 -2.927 -6.906 18.040 +BW9 O1A O1A O OC -1 -4.167 -6.901 18.187 +BW9 O2A O2A O O 0 -2.179 -7.826 18.435 +BW9 NB NB N NRD5 -1 1.417 -1.086 13.069 +BW9 C1B C1B C CR5 0 2.272 -2.047 13.499 +BW9 C2B C2B C CR5 0 3.588 -1.660 13.242 +BW9 C3B C3B C CR5 0 3.547 -0.399 12.589 +BW9 C4B C4B C CR5 0 2.194 -0.067 12.530 +BW9 CMB CMB C CH3 0 4.829 -2.444 13.571 +BW9 CAB CAB C C1 0 4.656 0.486 12.118 +BW9 CBB CBB C C2 0 5.939 0.316 11.877 +BW9 NC NC N NRD5 1 -0.768 0.794 12.338 +BW9 C1C C1C C CR5 0 0.279 1.532 11.894 +BW9 C2C C2C C CR5 0 -0.182 2.736 11.359 +BW9 C3C C3C C CR5 0 -1.594 2.764 11.507 +BW9 C4C C4C C CR5 0 -1.917 1.543 12.101 +BW9 CMC CMC C CH3 0 0.665 3.835 10.776 +BW9 CAC CAC C C1 0 -2.596 3.800 11.101 +BW9 CBC CBC C C2 0 -2.564 4.878 10.347 +BW9 ND ND N NRD5 -1 -2.755 -1.091 13.477 +BW9 C1D C1D C CR5 0 -3.619 -0.124 13.067 +BW9 C2D C2D C CR5 0 -4.906 -0.511 13.360 +BW9 C3D C3D C CR5 0 -4.837 -1.731 13.971 +BW9 C4D C4D C CR5 0 -3.501 -2.081 14.033 +BW9 CMD CMD C CH3 0 -6.171 0.262 13.080 +BW9 CAD CAD C CH2 0 -5.999 -2.552 14.471 +BW9 CBD CBD C CH2 0 -6.525 -3.563 13.456 +BW9 CGD CGD C C 0 -7.879 -4.173 13.811 +BW9 O1D O1D O O 0 -8.900 -3.675 13.292 +BW9 O2D O2D O OC -1 -7.896 -5.138 14.603 +BW9 H1 H1 H H 0 -3.589 -3.859 14.929 +BW9 H2 H2 H H 0 2.531 -3.849 14.312 +BW9 H3 H3 H H 0 2.230 1.649 11.512 +BW9 H4 H4 H H 0 -3.911 1.649 12.214 +BW9 H5 H5 H H 0 0.786 -6.355 16.364 +BW9 H6 H6 H H 0 2.009 -5.553 15.782 +BW9 H7 H7 H H 0 1.244 -6.595 14.868 +BW9 H8 H8 H H 0 -1.542 -6.807 15.752 +BW9 H9 H9 H H 0 -2.843 -6.016 15.374 +BW9 H10 H10 H H 0 -2.883 -4.938 17.424 +BW9 H11 H11 H H 0 -1.443 -5.494 17.796 +BW9 H13 H13 H H 0 4.676 -3.004 14.348 +BW9 H14 H14 H H 0 5.558 -1.835 13.768 +BW9 H15 H15 H H 0 5.072 -3.002 12.814 +BW9 H16 H16 H H 0 4.413 1.388 11.981 +BW9 H17 H17 H H 0 6.467 1.053 11.617 +BW9 H18 H18 H H 0 6.326 -0.541 11.934 +BW9 H19 H19 H H 0 1.551 3.821 11.170 +BW9 H20 H20 H H 0 0.258 4.695 10.963 +BW9 H21 H21 H H 0 0.738 3.715 9.815 +BW9 H22 H22 H H 0 -3.454 3.693 11.480 +BW9 H23 H23 H H 0 -3.337 5.412 10.263 +BW9 H24 H24 H H 0 -1.785 5.104 9.868 +BW9 H25 H25 H H 0 -6.907 -0.349 12.918 +BW9 H26 H26 H H 0 -6.055 0.816 12.292 +BW9 H27 H27 H H 0 -6.382 0.826 13.841 +BW9 H28 H28 H H 0 -5.733 -3.034 15.284 +BW9 H29 H29 H H 0 -6.736 -1.959 14.735 +BW9 H30 H30 H H 0 -6.601 -3.122 12.579 +BW9 H31 H31 H H 0 -5.868 -4.291 13.365 loop_ _chem_comp_acedrg.comp_id @@ -182,10 +181,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BW9 NC CR SING n 2.06 0.04 2.06 0.04 -BW9 NB CR SING n 2.06 0.04 2.06 0.04 -BW9 CR ND SING n 2.06 0.04 2.06 0.04 -BW9 CR NA SING n 2.06 0.04 2.06 0.04 +BW9 NC CR SINGLE n 2.06 0.04 2.06 0.04 +BW9 NB CR SINGLE n 2.06 0.04 2.06 0.04 +BW9 CR ND SINGLE n 2.06 0.04 2.06 0.04 +BW9 CR NA SINGLE n 2.06 0.04 2.06 0.04 BW9 C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 BW9 CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 BW9 C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 @@ -270,142 +269,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BW9 C4D CHA C1A 124.237 3.00 -BW9 C4D CHA H1 117.882 3.00 -BW9 C1A CHA H1 117.882 3.00 -BW9 C1B CHB C4A 124.237 3.00 -BW9 C1B CHB H2 117.882 3.00 -BW9 C4A CHB H2 117.882 3.00 -BW9 C1C CHC C4B 124.237 3.00 -BW9 C1C CHC H3 117.882 3.00 -BW9 C4B CHC H3 117.882 3.00 -BW9 C4C CHD C1D 124.237 3.00 -BW9 C4C CHD H4 117.882 3.00 -BW9 C1D CHD H4 117.882 3.00 -BW9 C4A NA C1A 105.249 3.00 -BW9 NA C1A CHA 122.751 3.00 -BW9 NA C1A C2A 108.743 1.50 -BW9 CHA C1A C2A 128.506 3.00 -BW9 C1A C2A C3A 108.632 3.00 -BW9 C1A C2A CAA 125.377 3.00 -BW9 C3A C2A CAA 125.990 1.50 -BW9 C4A C3A C2A 108.632 3.00 -BW9 C4A C3A CMA 126.624 1.50 -BW9 C2A C3A CMA 124.744 3.00 -BW9 CHB C4A NA 122.751 3.00 -BW9 CHB C4A C3A 128.506 3.00 -BW9 NA C4A C3A 108.743 1.50 -BW9 C3A CMA H5 109.572 1.50 -BW9 C3A CMA H6 109.572 1.50 -BW9 C3A CMA H7 109.572 1.50 -BW9 H5 CMA H6 109.322 1.87 -BW9 H5 CMA H7 109.322 1.87 -BW9 H6 CMA H7 109.322 1.87 -BW9 C2A CAA CBA 113.932 3.00 -BW9 C2A CAA H8 109.001 1.50 -BW9 C2A CAA H9 109.001 1.50 -BW9 CBA CAA H8 108.631 1.50 -BW9 CBA CAA H9 108.631 1.50 -BW9 H8 CAA H9 107.419 2.31 -BW9 CAA CBA CGA 114.716 3.00 -BW9 CAA CBA H10 108.790 1.50 -BW9 CAA CBA H11 108.790 1.50 -BW9 CGA CBA H10 108.586 1.50 -BW9 CGA CBA H11 108.586 1.50 -BW9 H10 CBA H11 107.505 1.50 -BW9 CBA CGA O2A 117.968 3.00 -BW9 CBA CGA O1A 117.968 3.00 -BW9 O2A CGA O1A 124.063 1.82 -BW9 C4B NB C1B 105.796 3.00 -BW9 NB C1B C2B 109.291 1.50 -BW9 NB C1B CHB 122.477 3.00 -BW9 C2B C1B CHB 128.232 3.00 -BW9 C3B C2B CMB 125.036 3.00 -BW9 C3B C2B C1B 108.186 3.00 -BW9 CMB C2B C1B 126.778 1.50 -BW9 CAB C3B C4B 126.798 3.00 -BW9 CAB C3B C2B 125.770 3.00 -BW9 C4B C3B C2B 107.432 3.00 -BW9 CHC C4B C3B 128.949 3.00 -BW9 CHC C4B NB 121.757 3.00 -BW9 C3B C4B NB 109.294 2.29 -BW9 C2B CMB H13 109.572 1.50 -BW9 C2B CMB H14 109.572 1.50 -BW9 C2B CMB H15 109.572 1.50 -BW9 H13 CMB H14 109.322 1.87 -BW9 H13 CMB H15 109.322 1.87 -BW9 H14 CMB H15 109.322 1.87 -BW9 CBB CAB C3B 127.109 3.00 -BW9 CBB CAB H16 116.872 2.59 -BW9 C3B CAB H16 116.019 1.61 -BW9 CAB CBB H17 119.970 1.50 -BW9 CAB CBB H18 119.970 1.50 -BW9 H17 CBB H18 120.061 1.50 -BW9 C1C NC C4C 105.796 3.00 -BW9 C2C C1C CHC 128.232 3.00 -BW9 C2C C1C NC 109.291 1.50 -BW9 CHC C1C NC 122.477 3.00 -BW9 CMC C2C C3C 125.036 3.00 -BW9 CMC C2C C1C 126.778 1.50 -BW9 C3C C2C C1C 108.186 3.00 -BW9 CAC C3C C2C 125.770 3.00 -BW9 CAC C3C C4C 126.798 3.00 -BW9 C2C C3C C4C 107.432 3.00 -BW9 C3C C4C NC 109.294 2.29 -BW9 C3C C4C CHD 128.949 3.00 -BW9 NC C4C CHD 121.757 3.00 -BW9 C2C CMC H19 109.572 1.50 -BW9 C2C CMC H20 109.572 1.50 -BW9 C2C CMC H21 109.572 1.50 -BW9 H19 CMC H20 109.322 1.87 -BW9 H19 CMC H21 109.322 1.87 -BW9 H20 CMC H21 109.322 1.87 -BW9 CBC CAC C3C 127.109 3.00 -BW9 CBC CAC H22 116.872 2.59 -BW9 C3C CAC H22 116.019 1.61 -BW9 CAC CBC H23 119.970 1.50 -BW9 CAC CBC H24 119.970 1.50 -BW9 H23 CBC H24 120.061 1.50 -BW9 C1D ND C4D 105.249 3.00 -BW9 CHD C1D ND 122.751 3.00 -BW9 CHD C1D C2D 128.506 3.00 -BW9 ND C1D C2D 108.743 1.50 -BW9 C1D C2D CMD 126.624 1.50 -BW9 C1D C2D C3D 108.632 3.00 -BW9 CMD C2D C3D 124.744 3.00 -BW9 C2D C3D C4D 108.632 3.00 -BW9 C2D C3D CAD 125.990 1.50 -BW9 C4D C3D CAD 125.377 3.00 -BW9 ND C4D C3D 108.743 1.50 -BW9 ND C4D CHA 122.751 3.00 -BW9 C3D C4D CHA 128.506 3.00 -BW9 C2D CMD H25 109.572 1.50 -BW9 C2D CMD H26 109.572 1.50 -BW9 C2D CMD H27 109.572 1.50 -BW9 H25 CMD H26 109.322 1.87 -BW9 H25 CMD H27 109.322 1.87 -BW9 H26 CMD H27 109.322 1.87 -BW9 CBD CAD C3D 113.932 3.00 -BW9 CBD CAD H28 108.631 1.50 -BW9 CBD CAD H29 108.631 1.50 -BW9 C3D CAD H28 109.001 1.50 -BW9 C3D CAD H29 109.001 1.50 -BW9 H28 CAD H29 107.419 2.31 -BW9 CGD CBD CAD 114.716 3.00 -BW9 CGD CBD H30 108.586 1.50 -BW9 CGD CBD H31 108.586 1.50 -BW9 CAD CBD H30 108.790 1.50 -BW9 CAD CBD H31 108.790 1.50 -BW9 H30 CBD H31 107.505 1.50 -BW9 O1D CGD CBD 117.968 3.00 -BW9 O1D CGD O2D 124.063 1.82 -BW9 CBD CGD O2D 117.968 3.00 -BW9 NB CR NC 90.0 5.0 -BW9 NB CR ND 180.0 5.0 -BW9 NB CR NA 90.0 5.0 -BW9 NC CR ND 90.0 5.0 -BW9 NC CR NA 180.0 5.0 -BW9 ND CR NA 90.0 5.0 +BW9 CR NC C1C 127.1020 5.0 +BW9 CR NC C4C 127.1020 5.0 +BW9 CR NB C4B 127.1020 5.0 +BW9 CR NB C1B 127.1020 5.0 +BW9 CR ND C1D 127.3755 5.0 +BW9 CR ND C4D 127.3755 5.0 +BW9 CR NA C4A 127.3755 5.0 +BW9 CR NA C1A 127.3755 5.0 +BW9 C4D CHA C1A 124.237 3.00 +BW9 C4D CHA H1 117.882 3.00 +BW9 C1A CHA H1 117.882 3.00 +BW9 C1B CHB C4A 124.237 3.00 +BW9 C1B CHB H2 117.882 3.00 +BW9 C4A CHB H2 117.882 3.00 +BW9 C1C CHC C4B 124.237 3.00 +BW9 C1C CHC H3 117.882 3.00 +BW9 C4B CHC H3 117.882 3.00 +BW9 C4C CHD C1D 124.237 3.00 +BW9 C4C CHD H4 117.882 3.00 +BW9 C1D CHD H4 117.882 3.00 +BW9 C4A NA C1A 105.249 3.00 +BW9 NA C1A CHA 122.751 3.00 +BW9 NA C1A C2A 108.743 1.50 +BW9 CHA C1A C2A 128.506 3.00 +BW9 C1A C2A C3A 108.632 3.00 +BW9 C1A C2A CAA 125.377 3.00 +BW9 C3A C2A CAA 125.990 1.50 +BW9 C4A C3A C2A 108.632 3.00 +BW9 C4A C3A CMA 126.624 1.50 +BW9 C2A C3A CMA 124.744 3.00 +BW9 CHB C4A NA 122.751 3.00 +BW9 CHB C4A C3A 128.506 3.00 +BW9 NA C4A C3A 108.743 1.50 +BW9 C3A CMA H5 109.572 1.50 +BW9 C3A CMA H6 109.572 1.50 +BW9 C3A CMA H7 109.572 1.50 +BW9 H5 CMA H6 109.322 1.87 +BW9 H5 CMA H7 109.322 1.87 +BW9 H6 CMA H7 109.322 1.87 +BW9 C2A CAA CBA 113.932 3.00 +BW9 C2A CAA H8 109.001 1.50 +BW9 C2A CAA H9 109.001 1.50 +BW9 CBA CAA H8 108.631 1.50 +BW9 CBA CAA H9 108.631 1.50 +BW9 H8 CAA H9 107.419 2.31 +BW9 CAA CBA CGA 114.716 3.00 +BW9 CAA CBA H10 108.790 1.50 +BW9 CAA CBA H11 108.790 1.50 +BW9 CGA CBA H10 108.586 1.50 +BW9 CGA CBA H11 108.586 1.50 +BW9 H10 CBA H11 107.505 1.50 +BW9 CBA CGA O2A 117.968 3.00 +BW9 CBA CGA O1A 117.968 3.00 +BW9 O2A CGA O1A 124.063 1.82 +BW9 C4B NB C1B 105.796 3.00 +BW9 NB C1B C2B 109.291 1.50 +BW9 NB C1B CHB 122.477 3.00 +BW9 C2B C1B CHB 128.232 3.00 +BW9 C3B C2B CMB 125.036 3.00 +BW9 C3B C2B C1B 108.186 3.00 +BW9 CMB C2B C1B 126.778 1.50 +BW9 CAB C3B C4B 126.798 3.00 +BW9 CAB C3B C2B 125.770 3.00 +BW9 C4B C3B C2B 107.432 3.00 +BW9 CHC C4B C3B 128.949 3.00 +BW9 CHC C4B NB 121.757 3.00 +BW9 C3B C4B NB 109.294 2.29 +BW9 C2B CMB H13 109.572 1.50 +BW9 C2B CMB H14 109.572 1.50 +BW9 C2B CMB H15 109.572 1.50 +BW9 H13 CMB H14 109.322 1.87 +BW9 H13 CMB H15 109.322 1.87 +BW9 H14 CMB H15 109.322 1.87 +BW9 CBB CAB C3B 127.109 3.00 +BW9 CBB CAB H16 116.872 2.59 +BW9 C3B CAB H16 116.019 1.61 +BW9 CAB CBB H17 119.970 1.50 +BW9 CAB CBB H18 119.970 1.50 +BW9 H17 CBB H18 120.061 1.50 +BW9 C1C NC C4C 105.796 3.00 +BW9 C2C C1C CHC 128.232 3.00 +BW9 C2C C1C NC 109.291 1.50 +BW9 CHC C1C NC 122.477 3.00 +BW9 CMC C2C C3C 125.036 3.00 +BW9 CMC C2C C1C 126.778 1.50 +BW9 C3C C2C C1C 108.186 3.00 +BW9 CAC C3C C2C 125.770 3.00 +BW9 CAC C3C C4C 126.798 3.00 +BW9 C2C C3C C4C 107.432 3.00 +BW9 C3C C4C NC 109.294 2.29 +BW9 C3C C4C CHD 128.949 3.00 +BW9 NC C4C CHD 121.757 3.00 +BW9 C2C CMC H19 109.572 1.50 +BW9 C2C CMC H20 109.572 1.50 +BW9 C2C CMC H21 109.572 1.50 +BW9 H19 CMC H20 109.322 1.87 +BW9 H19 CMC H21 109.322 1.87 +BW9 H20 CMC H21 109.322 1.87 +BW9 CBC CAC C3C 127.109 3.00 +BW9 CBC CAC H22 116.872 2.59 +BW9 C3C CAC H22 116.019 1.61 +BW9 CAC CBC H23 119.970 1.50 +BW9 CAC CBC H24 119.970 1.50 +BW9 H23 CBC H24 120.061 1.50 +BW9 C1D ND C4D 105.249 3.00 +BW9 CHD C1D ND 122.751 3.00 +BW9 CHD C1D C2D 128.506 3.00 +BW9 ND C1D C2D 108.743 1.50 +BW9 C1D C2D CMD 126.624 1.50 +BW9 C1D C2D C3D 108.632 3.00 +BW9 CMD C2D C3D 124.744 3.00 +BW9 C2D C3D C4D 108.632 3.00 +BW9 C2D C3D CAD 125.990 1.50 +BW9 C4D C3D CAD 125.377 3.00 +BW9 ND C4D C3D 108.743 1.50 +BW9 ND C4D CHA 122.751 3.00 +BW9 C3D C4D CHA 128.506 3.00 +BW9 C2D CMD H25 109.572 1.50 +BW9 C2D CMD H26 109.572 1.50 +BW9 C2D CMD H27 109.572 1.50 +BW9 H25 CMD H26 109.322 1.87 +BW9 H25 CMD H27 109.322 1.87 +BW9 H26 CMD H27 109.322 1.87 +BW9 CBD CAD C3D 113.932 3.00 +BW9 CBD CAD H28 108.631 1.50 +BW9 CBD CAD H29 108.631 1.50 +BW9 C3D CAD H28 109.001 1.50 +BW9 C3D CAD H29 109.001 1.50 +BW9 H28 CAD H29 107.419 2.31 +BW9 CGD CBD CAD 114.716 3.00 +BW9 CGD CBD H30 108.586 1.50 +BW9 CGD CBD H31 108.586 1.50 +BW9 CAD CBD H30 108.790 1.50 +BW9 CAD CBD H31 108.790 1.50 +BW9 H30 CBD H31 107.505 1.50 +BW9 O1D CGD CBD 117.968 3.00 +BW9 O1D CGD O2D 124.063 1.82 +BW9 CBD CGD O2D 117.968 3.00 +BW9 NB CR NC 90.0 5.0 +BW9 NB CR ND 180.0 5.0 +BW9 NB CR NA 90.0 5.0 +BW9 NC CR ND 90.0 5.0 +BW9 NC CR NA 180.0 5.0 +BW9 ND CR NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -417,78 +424,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BW9 sp2_sp2_99 C3D C4D CHA C1A 180.000 5.0 2 -BW9 sp2_sp2_102 ND C4D CHA H1 180.000 5.0 2 -BW9 sp2_sp2_109 C2A C1A CHA C4D 180.000 5.0 2 -BW9 sp2_sp2_112 NA C1A CHA H1 180.000 5.0 2 -BW9 sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -BW9 sp2_sp3_44 O2A CGA CBA CAA 120.000 20.0 6 -BW9 const_91 C2B C1B NB C4B 0.000 0.0 1 -BW9 const_15 C3B C4B NB C1B 0.000 0.0 1 -BW9 const_25 NB C1B C2B C3B 0.000 0.0 1 -BW9 const_28 CHB C1B C2B CMB 0.000 0.0 1 -BW9 const_21 C1B C2B C3B C4B 0.000 0.0 1 -BW9 const_24 CMB C2B C3B CAB 0.000 0.0 1 -BW9 sp2_sp3_13 C3B C2B CMB H13 150.000 20.0 6 -BW9 const_17 C2B C3B C4B NB 0.000 0.0 1 -BW9 const_20 CAB C3B C4B CHC 0.000 0.0 1 -BW9 sp2_sp2_77 C4B C3B CAB CBB 180.000 5.0 2 -BW9 sp2_sp2_80 C2B C3B CAB H16 180.000 5.0 2 -BW9 sp2_sp2_95 C2B C1B CHB C4A 180.000 5.0 2 -BW9 sp2_sp2_98 NB C1B CHB H2 180.000 5.0 2 -BW9 sp2_sp2_103 C3A C4A CHB C1B 180.000 5.0 2 -BW9 sp2_sp2_106 NA C4A CHB H2 180.000 5.0 2 -BW9 sp2_sp2_65 C3B CAB CBB H17 180.000 5.0 2 -BW9 sp2_sp2_68 H16 CAB CBB H18 180.000 5.0 2 -BW9 const_29 C2C C1C NC C4C 0.000 0.0 1 -BW9 const_81 C3C C4C NC C1C 0.000 0.0 1 -BW9 const_31 NC C1C C2C C3C 0.000 0.0 1 -BW9 const_34 CHC C1C C2C CMC 0.000 0.0 1 -BW9 const_35 C1C C2C C3C C4C 0.000 0.0 1 -BW9 const_38 CMC C2C C3C CAC 0.000 0.0 1 -BW9 sp2_sp3_1 C3C C2C CMC H19 150.000 20.0 6 -BW9 const_39 C2C C3C C4C NC 0.000 0.0 1 -BW9 const_42 CAC C3C C4C CHD 0.000 0.0 1 -BW9 sp2_sp2_61 C2C C3C CAC CBC 180.000 5.0 2 -BW9 sp2_sp2_64 C4C C3C CAC H22 180.000 5.0 2 -BW9 sp2_sp2_57 C3C CAC CBC H23 180.000 5.0 2 -BW9 sp2_sp2_60 H22 CAC CBC H24 180.000 5.0 2 -BW9 sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -BW9 sp2_sp2_76 NB C4B CHC H3 180.000 5.0 2 -BW9 sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 -BW9 sp2_sp2_72 NC C1C CHC H3 180.000 5.0 2 -BW9 const_43 C2D C1D ND C4D 0.000 0.0 1 -BW9 const_93 C3D C4D ND C1D 0.000 0.0 1 -BW9 const_45 ND C1D C2D C3D 0.000 0.0 1 -BW9 const_48 CHD C1D C2D CMD 0.000 0.0 1 -BW9 const_49 C1D C2D C3D C4D 0.000 0.0 1 -BW9 const_52 CMD C2D C3D CAD 0.000 0.0 1 -BW9 sp2_sp3_19 C1D C2D CMD H25 150.000 20.0 6 -BW9 const_53 C2D C3D C4D ND 0.000 0.0 1 -BW9 const_56 CAD C3D C4D CHA 0.000 0.0 1 -BW9 sp2_sp3_26 C2D C3D CAD CBD -90.000 20.0 6 -BW9 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -BW9 sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 -BW9 sp2_sp2_83 C3C C4C CHD C1D 180.000 5.0 2 -BW9 sp2_sp2_86 NC C4C CHD H4 180.000 5.0 2 -BW9 sp2_sp2_87 C2D C1D CHD C4C 180.000 5.0 2 -BW9 sp2_sp2_90 ND C1D CHD H4 180.000 5.0 2 -BW9 const_107 C2A C1A NA C4A 0.000 0.0 1 -BW9 const_sp2_sp2_1 C3A C4A NA C1A 0.000 0.0 1 -BW9 const_11 NA C1A C2A C3A 0.000 0.0 1 -BW9 const_14 CHA C1A C2A CAA 0.000 0.0 1 -BW9 sp2_sp3_38 C1A C2A CAA CBA -90.000 20.0 6 -BW9 const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -BW9 const_10 CAA C2A C3A CMA 0.000 0.0 1 -BW9 const_sp2_sp2_3 C2A C3A C4A NA 0.000 0.0 1 -BW9 const_sp2_sp2_6 CMA C3A C4A CHB 0.000 0.0 1 -BW9 sp2_sp3_31 C4A C3A CMA H5 150.000 20.0 6 +BW9 sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +BW9 sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +BW9 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +BW9 sp2_sp3_1 O2A CGA CBA CAA 120.000 20.0 6 +BW9 const_0 CHB C1B NB C4B 180.000 0.0 1 +BW9 const_1 CHC C4B NB C1B 180.000 0.0 1 +BW9 const_2 CHB C1B C2B CMB 0.000 0.0 1 +BW9 const_3 CMB C2B C3B CAB 0.000 0.0 1 +BW9 sp2_sp3_2 C3B C2B CMB H13 150.000 20.0 6 +BW9 const_4 CAB C3B C4B CHC 0.000 0.0 1 +BW9 sp2_sp2_3 C4B C3B CAB CBB 180.000 5.0 2 +BW9 sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +BW9 sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +BW9 sp2_sp2_6 C3B CAB CBB H17 180.000 5.0 2 +BW9 const_5 CHC C1C NC C4C 180.000 0.0 1 +BW9 const_6 CHD C4C NC C1C 180.000 0.0 1 +BW9 const_7 CHC C1C C2C CMC 0.000 0.0 1 +BW9 const_8 CMC C2C C3C CAC 0.000 0.0 1 +BW9 sp2_sp3_3 C3C C2C CMC H19 150.000 20.0 6 +BW9 const_9 CAC C3C C4C CHD 0.000 0.0 1 +BW9 sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +BW9 sp2_sp2_8 C3C CAC CBC H23 180.000 5.0 2 +BW9 sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +BW9 sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +BW9 const_10 CHD C1D ND C4D 180.000 0.0 1 +BW9 const_11 CHA C4D ND C1D 180.000 0.0 1 +BW9 const_12 CHD C1D C2D CMD 0.000 0.0 1 +BW9 const_13 CMD C2D C3D CAD 0.000 0.0 1 +BW9 sp2_sp3_4 C1D C2D CMD H25 150.000 20.0 6 +BW9 const_14 CAD C3D C4D CHA 0.000 0.0 1 +BW9 sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +BW9 sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +BW9 sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +BW9 sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +BW9 sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +BW9 const_15 CHA C1A NA C4A 180.000 0.0 1 +BW9 const_16 CHB C4A NA C1A 180.000 0.0 1 +BW9 const_17 CHA C1A C2A CAA 0.000 0.0 1 +BW9 sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +BW9 const_18 CAA C2A C3A CMA 0.000 0.0 1 +BW9 const_19 CMA C3A C4A CHB 0.000 0.0 1 +BW9 sp2_sp3_8 C4A C3A CMA H5 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BW9 plan-15 CR 0.060 +BW9 plan-15 NC 0.060 +BW9 plan-15 C1C 0.060 +BW9 plan-15 C4C 0.060 +BW9 plan-16 CR 0.060 +BW9 plan-16 NB 0.060 +BW9 plan-16 C4B 0.060 +BW9 plan-16 C1B 0.060 +BW9 plan-17 CR 0.060 +BW9 plan-17 ND 0.060 +BW9 plan-17 C1D 0.060 +BW9 plan-17 C4D 0.060 +BW9 plan-18 CR 0.060 +BW9 plan-18 NA 0.060 +BW9 plan-18 C4A 0.060 +BW9 plan-18 C1A 0.060 BW9 plan-1 C1B 0.020 BW9 plan-1 C2B 0.020 BW9 plan-1 C3B 0.020 @@ -597,14 +596,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BW9 acedrg 290 "dictionary generator" -BW9 acedrg_database 12 "data source" -BW9 rdkit 2019.09.1 "Chemoinformatics tool" -BW9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BW9 servalcat 0.4.62 'optimization tool' +BW9 acedrg 311 'dictionary generator' +BW9 'acedrg_database' 12 'data source' +BW9 rdkit 2019.09.1 'Chemoinformatics tool' +BW9 servalcat 0.4.93 'optimization tool' +BW9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/b/BWU.cif b/b/BWU.cif index 0adb523491..954d827f08 100644 --- a/b/BWU.cif +++ b/b/BWU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level BWU BWU "Tetraphenylporphycene contating cobalt" NON-POLYMER 76 48 . data_comp_BWU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -BWU CO CO CO CO 2.00 58.013 3.031 18.084 -BWU C10 C10 C CR16 0 59.482 7.144 14.126 -BWU C13 C13 C CR16 0 55.294 -2.372 23.222 -BWU C15 C15 C CR16 0 55.531 -1.124 21.194 -BWU C20 C20 C CR16 0 54.470 3.634 22.670 -BWU C11 C11 C CR16 0 55.990 -0.084 23.291 -BWU C12 C12 C CR16 0 55.678 -1.265 23.943 -BWU C19 C19 C CR16 0 53.546 4.032 23.622 -BWU C44 C44 C CR15 0 53.875 2.918 18.718 -BWU C41 C41 C CR15 0 54.228 3.290 17.445 -BWU C43 C43 C CR5 0 55.050 2.588 19.407 -BWU N4 N4 N NRD5 0 56.133 2.757 18.561 -BWU C42 C42 C CR5 0 55.626 3.189 17.344 -BWU C40 C40 C CR5 0 56.518 3.461 16.222 -BWU C37 C37 C CR15 0 56.356 3.198 14.851 -BWU N3 N3 N NRD5 -1 57.755 4.060 16.422 -BWU C39 C39 C CR5 0 58.345 4.172 15.173 -BWU C38 C38 C CR15 0 57.482 3.640 14.206 -BWU C26 C26 C C 0 59.650 4.765 14.956 -BWU C22 C22 C CR6 0 59.719 5.802 13.855 -BWU C9 C9 C CR16 0 59.544 8.091 13.118 -BWU C8 C8 C CR16 0 59.842 7.712 11.829 -BWU C7 C7 C CR16 0 60.078 6.387 11.543 -BWU C6 C6 C CR16 0 60.017 5.436 12.548 -BWU C28 C28 C C 0 55.205 2.134 20.776 -BWU C24 C24 C CR6 0 54.197 2.572 21.816 -BWU C18 C18 C CR16 0 52.343 3.375 23.736 -BWU C17 C17 C CR16 0 52.057 2.320 22.900 -BWU C16 C16 C CR16 0 52.977 1.919 21.947 -BWU C27 C27 C C 0 56.259 1.290 21.188 -BWU C23 C23 C CR6 0 55.920 0.003 21.906 -BWU C14 C14 C CR16 0 55.220 -2.304 21.850 -BWU C29 C29 C CR5 0 57.654 1.572 20.935 -BWU C32 C32 C CR15 0 58.721 1.600 21.842 -BWU C31 C31 C CR15 0 59.857 1.907 21.137 -BWU C30 C30 C CR5 0 59.491 2.065 19.788 -BWU N1 N1 N NRD5 -1 58.125 1.862 19.666 -BWU C36 C36 C CR5 0 60.297 2.395 18.618 -BWU N2 N2 N NRD5 0 59.917 3.421 17.765 -BWU C35 C35 C CR15 0 61.481 1.813 18.133 -BWU C34 C34 C CR15 0 61.836 2.484 16.992 -BWU C33 C33 C CR5 0 60.872 3.476 16.765 -BWU C25 C25 C C 0 60.819 4.443 15.689 -BWU C21 C21 C CR6 0 62.127 5.135 15.368 -BWU C1 C1 C CR16 0 63.001 4.607 14.425 -BWU C5 C5 C CR16 0 62.486 6.311 16.015 -BWU C4 C4 C CR16 0 63.684 6.942 15.722 -BWU C3 C3 C CR16 0 64.537 6.407 14.784 -BWU C2 C2 C CR16 0 64.197 5.242 14.136 -BWU H1 H1 H H 0 59.278 7.413 15.006 -BWU H2 H2 H H 0 55.082 -3.177 23.668 -BWU H3 H3 H H 0 55.477 -1.086 20.254 -BWU H4 H4 H H 0 55.292 4.090 22.599 -BWU H5 H5 H H 0 56.252 0.670 23.793 -BWU H6 H6 H H 0 55.729 -1.310 24.884 -BWU H7 H7 H H 0 53.744 4.755 24.194 -BWU H8 H8 H H 0 52.995 2.894 19.056 -BWU H9 H9 H H 0 53.630 3.562 16.769 -BWU H11 H11 H H 0 55.612 2.793 14.437 -BWU H13 H13 H H 0 57.635 3.589 13.277 -BWU H14 H14 H H 0 59.382 8.999 13.315 -BWU H15 H15 H H 0 59.883 8.359 11.143 -BWU H16 H16 H H 0 60.282 6.125 10.661 -BWU H17 H17 H H 0 60.181 4.531 12.344 -BWU H18 H18 H H 0 51.715 3.647 24.386 -BWU H19 H19 H H 0 51.233 1.869 22.977 -BWU H20 H20 H H 0 52.773 1.196 21.378 -BWU H21 H21 H H 0 54.957 -3.062 21.355 -BWU H22 H22 H H 0 58.679 1.440 22.771 -BWU H23 H23 H H 0 60.722 1.992 21.502 -BWU H24 H24 H H 0 61.956 1.093 18.515 -BWU H26 H26 H H 0 62.595 2.302 16.463 -BWU H27 H27 H H 0 62.776 3.810 13.976 -BWU H28 H28 H H 0 61.908 6.684 16.658 -BWU H29 H29 H H 0 63.915 7.740 16.167 -BWU H30 H30 H H 0 65.353 6.838 14.586 -BWU H31 H31 H H 0 64.781 4.874 13.493 +BWU CO CO CO CO 2.00 57.925 3.000 18.063 +BWU C10 C10 C CR16 0 60.158 7.294 15.047 +BWU C13 C13 C CR16 0 55.382 -0.937 24.829 +BWU C15 C15 C CR16 0 54.921 -0.650 22.500 +BWU C20 C20 C CR16 0 54.290 3.040 22.229 +BWU C11 C11 C CR16 0 56.636 0.635 23.533 +BWU C12 C12 C CR16 0 56.373 0.011 24.741 +BWU C19 C19 C CR16 0 53.293 3.587 23.019 +BWU C44 C44 C CR15 0 53.918 1.730 18.080 +BWU C41 C41 C CR15 0 54.248 2.178 16.833 +BWU C43 C43 C CR5 0 55.043 1.830 18.918 +BWU N4 N4 N NRD5 1 56.054 2.444 18.189 +BWU C42 C42 C CR5 0 55.572 2.619 16.901 +BWU C40 C40 C CR5 0 56.421 3.236 15.893 +BWU C37 C37 C CR15 0 56.161 3.560 14.560 +BWU N3 N3 N NRD5 -1 57.705 3.637 16.226 +BWU C39 C39 C CR5 0 58.245 4.249 15.101 +BWU C38 C38 C CR15 0 57.289 4.155 14.074 +BWU C26 C26 C C 0 59.611 4.809 14.979 +BWU C22 C22 C CR6 0 59.660 6.199 14.342 +BWU C9 C9 C CR16 0 60.246 8.545 14.459 +BWU C8 C8 C CR16 0 59.932 8.712 13.134 +BWU C7 C7 C CR16 0 59.508 7.634 12.397 +BWU C6 C6 C CR16 0 59.407 6.384 12.984 +BWU C28 C28 C C 0 55.097 1.518 20.357 +BWU C24 C24 C CR6 0 53.988 2.154 21.195 +BWU C18 C18 C CR16 0 51.988 3.195 22.857 +BWU C17 C17 C CR16 0 51.672 2.271 21.892 +BWU C16 C16 C CR16 0 52.665 1.731 21.092 +BWU C27 C27 C C 0 56.230 0.991 21.050 +BWU C23 C23 C CR6 0 55.962 0.268 22.371 +BWU C14 C14 C CR16 0 54.663 -1.274 23.709 +BWU C29 C29 C CR5 0 57.628 0.968 20.563 +BWU C32 C32 C CR15 0 58.658 0.168 21.093 +BWU C31 C31 C CR15 0 59.811 0.411 20.409 +BWU C30 C30 C CR5 0 59.513 1.386 19.456 +BWU N1 N1 N NRD5 -1 58.175 1.736 19.542 +BWU C36 C36 C CR5 0 60.359 2.013 18.453 +BWU N2 N2 N NRD5 1 59.823 2.955 17.589 +BWU C35 C35 C CR15 0 61.706 1.809 18.153 +BWU C34 C34 C CR15 0 62.004 2.637 17.113 +BWU C33 C33 C CR5 0 60.862 3.388 16.774 +BWU C25 C25 C C 0 60.789 4.361 15.656 +BWU C21 C21 C CR6 0 62.142 4.737 15.049 +BWU C1 C1 C CR16 0 62.391 4.624 13.682 +BWU C5 C5 C CR16 0 63.111 5.372 15.824 +BWU C4 C4 C CR16 0 64.327 5.751 15.282 +BWU C3 C3 C CR16 0 64.572 5.574 13.942 +BWU C2 C2 C CR16 0 63.610 5.003 13.144 +BWU H1 H1 H H 0 60.358 7.201 15.963 +BWU H2 H2 H H 0 55.197 -1.354 25.656 +BWU H3 H3 H H 0 54.431 -0.906 21.737 +BWU H4 H4 H H 0 55.178 3.335 22.340 +BWU H5 H5 H H 0 57.328 1.272 23.484 +BWU H6 H6 H H 0 56.869 0.245 25.508 +BWU H7 H7 H H 0 53.514 4.222 23.681 +BWU H8 H8 H H 0 53.089 1.345 18.300 +BWU H9 H9 H H 0 53.678 2.184 16.082 +BWU H11 H11 H H 0 55.372 3.394 14.071 +BWU H13 H13 H H 0 57.382 4.463 13.191 +BWU H14 H14 H H 0 60.537 9.283 14.970 +BWU H15 H15 H H 0 60.005 9.563 12.732 +BWU H16 H16 H H 0 59.290 7.744 11.486 +BWU H17 H17 H H 0 59.115 5.659 12.464 +BWU H18 H18 H H 0 51.311 3.559 23.405 +BWU H19 H19 H H 0 50.776 1.999 21.777 +BWU H20 H20 H H 0 52.430 1.101 20.436 +BWU H21 H21 H H 0 53.982 -1.924 23.766 +BWU H22 H22 H H 0 58.581 -0.460 21.791 +BWU H23 H23 H H 0 60.643 -0.004 20.567 +BWU H24 H24 H H 0 62.307 1.219 18.577 +BWU H26 H26 H H 0 62.856 2.699 16.718 +BWU H27 H27 H H 0 61.749 4.219 13.126 +BWU H28 H28 H H 0 62.961 5.486 16.747 +BWU H29 H29 H H 0 64.985 6.143 15.833 +BWU H30 H30 H H 0 65.398 5.842 13.572 +BWU H31 H31 H H 0 63.775 4.880 12.224 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -BWU N4 CO SING n 1.95 0.03 1.95 0.03 -BWU N3 CO SING n 1.95 0.03 1.95 0.03 -BWU N1 CO SING n 1.95 0.03 1.95 0.03 -BWU N2 CO SING n 1.95 0.03 1.95 0.03 +BWU N4 CO SINGLE n 1.87 0.05 1.87 0.05 +BWU N3 CO SINGLE n 1.87 0.05 1.87 0.05 +BWU N1 CO SINGLE n 1.87 0.05 1.87 0.05 +BWU N2 CO SINGLE n 1.87 0.05 1.87 0.05 BWU C10 C22 DOUBLE y 1.389 0.0108 1.389 0.0108 BWU C10 C9 SINGLE y 1.385 0.0100 1.385 0.0100 BWU C13 C12 DOUBLE y 1.376 0.0130 1.376 0.0130 @@ -286,148 +285,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -BWU C22 C10 C9 120.658 1.50 -BWU C22 C10 H1 119.669 1.50 -BWU C9 C10 H1 119.673 1.50 -BWU C12 C13 C14 119.916 1.50 -BWU C12 C13 H2 120.042 1.50 -BWU C14 C13 H2 120.042 1.50 -BWU C23 C15 C14 120.658 1.50 -BWU C23 C15 H3 119.669 1.50 -BWU C14 C15 H3 119.673 1.50 -BWU C19 C20 C24 120.658 1.50 -BWU C19 C20 H4 119.673 1.50 -BWU C24 C20 H4 119.669 1.50 -BWU C12 C11 C23 120.658 1.50 -BWU C12 C11 H5 119.673 1.50 -BWU C23 C11 H5 119.669 1.50 -BWU C13 C12 C11 120.223 1.50 -BWU C13 C12 H6 119.943 1.50 -BWU C11 C12 H6 119.833 1.50 -BWU C20 C19 C18 120.223 1.50 -BWU C20 C19 H7 119.833 1.50 -BWU C18 C19 H7 119.943 1.50 -BWU C41 C44 C43 107.995 3.00 -BWU C41 C44 H8 125.282 1.50 -BWU C43 C44 H8 126.722 1.50 -BWU C44 C41 C42 108.413 3.00 -BWU C44 C41 H9 125.263 1.50 -BWU C42 C41 H9 126.325 2.46 -BWU C44 C43 N4 109.051 2.03 -BWU C44 C43 C28 128.725 3.00 -BWU N4 C43 C28 122.224 3.00 -BWU C43 N4 C42 106.135 1.50 -BWU C41 C42 N4 108.406 1.50 -BWU C41 C42 C40 130.275 1.50 -BWU N4 C42 C40 121.319 2.35 -BWU C42 C40 C37 130.275 1.50 -BWU C42 C40 N3 121.319 2.35 -BWU C37 C40 N3 108.406 1.50 -BWU C40 C37 C38 108.413 3.00 -BWU C40 C37 H11 126.325 2.46 -BWU C38 C37 H11 125.263 1.50 -BWU C40 N3 C39 106.135 1.50 -BWU N3 C39 C38 109.051 2.03 -BWU N3 C39 C26 122.224 3.00 -BWU C38 C39 C26 128.725 3.00 -BWU C37 C38 C39 107.995 3.00 -BWU C37 C38 H13 125.282 1.50 -BWU C39 C38 H13 126.722 1.50 -BWU C39 C26 C22 118.855 3.00 -BWU C39 C26 C25 123.823 3.00 -BWU C22 C26 C25 117.322 3.00 -BWU C10 C22 C26 120.839 1.83 -BWU C10 C22 C6 118.322 1.50 -BWU C26 C22 C6 120.839 1.83 -BWU C10 C9 C8 120.223 1.50 -BWU C10 C9 H14 119.833 1.50 -BWU C8 C9 H14 119.943 1.50 -BWU C9 C8 C7 119.916 1.50 -BWU C9 C8 H15 120.042 1.50 -BWU C7 C8 H15 120.042 1.50 -BWU C8 C7 C6 120.223 1.50 -BWU C8 C7 H16 119.943 1.50 -BWU C6 C7 H16 119.833 1.50 -BWU C22 C6 C7 120.658 1.50 -BWU C22 C6 H17 119.669 1.50 -BWU C7 C6 H17 119.673 1.50 -BWU C43 C28 C24 118.855 3.00 -BWU C43 C28 C27 123.823 3.00 -BWU C24 C28 C27 117.322 3.00 -BWU C20 C24 C28 120.839 1.83 -BWU C20 C24 C16 118.322 1.50 -BWU C28 C24 C16 120.839 1.83 -BWU C19 C18 C17 119.916 1.50 -BWU C19 C18 H18 120.042 1.50 -BWU C17 C18 H18 120.042 1.50 -BWU C18 C17 C16 120.223 1.50 -BWU C18 C17 H19 119.943 1.50 -BWU C16 C17 H19 119.833 1.50 -BWU C24 C16 C17 120.658 1.50 -BWU C24 C16 H20 119.669 1.50 -BWU C17 C16 H20 119.673 1.50 -BWU C28 C27 C23 117.322 3.00 -BWU C28 C27 C29 123.823 3.00 -BWU C23 C27 C29 118.855 3.00 -BWU C15 C23 C11 118.322 1.50 -BWU C15 C23 C27 120.839 1.83 -BWU C11 C23 C27 120.839 1.83 -BWU C13 C14 C15 120.223 1.50 -BWU C13 C14 H21 119.943 1.50 -BWU C15 C14 H21 119.833 1.50 -BWU C27 C29 C32 128.725 3.00 -BWU C27 C29 N1 122.224 3.00 -BWU C32 C29 N1 109.051 2.03 -BWU C29 C32 C31 107.995 3.00 -BWU C29 C32 H22 126.722 1.50 -BWU C31 C32 H22 125.282 1.50 -BWU C32 C31 C30 108.413 3.00 -BWU C32 C31 H23 125.263 1.50 -BWU C30 C31 H23 126.325 2.46 -BWU C31 C30 N1 108.406 1.50 -BWU C31 C30 C36 130.275 1.50 -BWU N1 C30 C36 121.319 2.35 -BWU C29 N1 C30 106.135 1.50 -BWU C30 C36 N2 121.319 2.35 -BWU C30 C36 C35 130.275 1.50 -BWU N2 C36 C35 108.406 1.50 -BWU C36 N2 C33 106.135 1.50 -BWU C36 C35 C34 108.413 3.00 -BWU C36 C35 H24 126.325 2.46 -BWU C34 C35 H24 125.263 1.50 -BWU C35 C34 C33 107.995 3.00 -BWU C35 C34 H26 125.282 1.50 -BWU C33 C34 H26 126.722 1.50 -BWU N2 C33 C34 109.051 2.03 -BWU N2 C33 C25 122.224 3.00 -BWU C34 C33 C25 128.725 3.00 -BWU C26 C25 C33 123.823 3.00 -BWU C26 C25 C21 117.322 3.00 -BWU C33 C25 C21 118.855 3.00 -BWU C25 C21 C1 120.839 1.83 -BWU C25 C21 C5 120.839 1.83 -BWU C1 C21 C5 118.322 1.50 -BWU C21 C1 C2 120.658 1.50 -BWU C21 C1 H27 119.669 1.50 -BWU C2 C1 H27 119.673 1.50 -BWU C21 C5 C4 120.658 1.50 -BWU C21 C5 H28 119.669 1.50 -BWU C4 C5 H28 119.673 1.50 -BWU C5 C4 C3 120.223 1.50 -BWU C5 C4 H29 119.833 1.50 -BWU C3 C4 H29 119.943 1.50 -BWU C4 C3 C2 119.916 1.50 -BWU C4 C3 H30 120.042 1.50 -BWU C2 C3 H30 120.042 1.50 -BWU C1 C2 C3 120.223 1.50 -BWU C1 C2 H31 119.833 1.50 -BWU C3 C2 H31 119.943 1.50 -BWU N4 CO N1 90.035 6.162 -BWU N4 CO N2 180.0 9.667 -BWU N4 CO N3 90.035 6.162 -BWU N1 CO N2 90.035 6.162 -BWU N1 CO N3 180.0 9.667 -BWU N2 CO N3 90.035 6.162 +BWU CO N4 C43 126.9325 5.0 +BWU CO N4 C42 126.9325 5.0 +BWU CO N3 C40 126.9325 5.0 +BWU CO N3 C39 126.9325 5.0 +BWU CO N1 C29 126.9325 5.0 +BWU CO N1 C30 126.9325 5.0 +BWU CO N2 C36 126.9325 5.0 +BWU CO N2 C33 126.9325 5.0 +BWU C22 C10 C9 120.658 1.50 +BWU C22 C10 H1 119.669 1.50 +BWU C9 C10 H1 119.673 1.50 +BWU C12 C13 C14 119.916 1.50 +BWU C12 C13 H2 120.042 1.50 +BWU C14 C13 H2 120.042 1.50 +BWU C23 C15 C14 120.658 1.50 +BWU C23 C15 H3 119.669 1.50 +BWU C14 C15 H3 119.673 1.50 +BWU C19 C20 C24 120.658 1.50 +BWU C19 C20 H4 119.673 1.50 +BWU C24 C20 H4 119.669 1.50 +BWU C12 C11 C23 120.658 1.50 +BWU C12 C11 H5 119.673 1.50 +BWU C23 C11 H5 119.669 1.50 +BWU C13 C12 C11 120.223 1.50 +BWU C13 C12 H6 119.943 1.50 +BWU C11 C12 H6 119.833 1.50 +BWU C20 C19 C18 120.223 1.50 +BWU C20 C19 H7 119.833 1.50 +BWU C18 C19 H7 119.943 1.50 +BWU C41 C44 C43 107.995 3.00 +BWU C41 C44 H8 125.282 1.50 +BWU C43 C44 H8 126.722 1.50 +BWU C44 C41 C42 108.413 3.00 +BWU C44 C41 H9 125.263 1.50 +BWU C42 C41 H9 126.325 2.46 +BWU C44 C43 N4 109.051 2.03 +BWU C44 C43 C28 128.725 3.00 +BWU N4 C43 C28 122.224 3.00 +BWU C43 N4 C42 106.135 1.50 +BWU C41 C42 N4 108.406 1.50 +BWU C41 C42 C40 130.275 1.50 +BWU N4 C42 C40 121.319 2.35 +BWU C42 C40 C37 130.275 1.50 +BWU C42 C40 N3 121.319 2.35 +BWU C37 C40 N3 108.406 1.50 +BWU C40 C37 C38 108.413 3.00 +BWU C40 C37 H11 126.325 2.46 +BWU C38 C37 H11 125.263 1.50 +BWU C40 N3 C39 106.135 1.50 +BWU N3 C39 C38 109.051 2.03 +BWU N3 C39 C26 122.224 3.00 +BWU C38 C39 C26 128.725 3.00 +BWU C37 C38 C39 107.995 3.00 +BWU C37 C38 H13 125.282 1.50 +BWU C39 C38 H13 126.722 1.50 +BWU C39 C26 C22 118.855 3.00 +BWU C39 C26 C25 123.823 3.00 +BWU C22 C26 C25 117.322 3.00 +BWU C10 C22 C26 120.839 1.83 +BWU C10 C22 C6 118.322 1.50 +BWU C26 C22 C6 120.839 1.83 +BWU C10 C9 C8 120.223 1.50 +BWU C10 C9 H14 119.833 1.50 +BWU C8 C9 H14 119.943 1.50 +BWU C9 C8 C7 119.916 1.50 +BWU C9 C8 H15 120.042 1.50 +BWU C7 C8 H15 120.042 1.50 +BWU C8 C7 C6 120.223 1.50 +BWU C8 C7 H16 119.943 1.50 +BWU C6 C7 H16 119.833 1.50 +BWU C22 C6 C7 120.658 1.50 +BWU C22 C6 H17 119.669 1.50 +BWU C7 C6 H17 119.673 1.50 +BWU C43 C28 C24 118.855 3.00 +BWU C43 C28 C27 123.823 3.00 +BWU C24 C28 C27 117.322 3.00 +BWU C20 C24 C28 120.839 1.83 +BWU C20 C24 C16 118.322 1.50 +BWU C28 C24 C16 120.839 1.83 +BWU C19 C18 C17 119.916 1.50 +BWU C19 C18 H18 120.042 1.50 +BWU C17 C18 H18 120.042 1.50 +BWU C18 C17 C16 120.223 1.50 +BWU C18 C17 H19 119.943 1.50 +BWU C16 C17 H19 119.833 1.50 +BWU C24 C16 C17 120.658 1.50 +BWU C24 C16 H20 119.669 1.50 +BWU C17 C16 H20 119.673 1.50 +BWU C28 C27 C23 117.322 3.00 +BWU C28 C27 C29 123.823 3.00 +BWU C23 C27 C29 118.855 3.00 +BWU C15 C23 C11 118.322 1.50 +BWU C15 C23 C27 120.839 1.83 +BWU C11 C23 C27 120.839 1.83 +BWU C13 C14 C15 120.223 1.50 +BWU C13 C14 H21 119.943 1.50 +BWU C15 C14 H21 119.833 1.50 +BWU C27 C29 C32 128.725 3.00 +BWU C27 C29 N1 122.224 3.00 +BWU C32 C29 N1 109.051 2.03 +BWU C29 C32 C31 107.995 3.00 +BWU C29 C32 H22 126.722 1.50 +BWU C31 C32 H22 125.282 1.50 +BWU C32 C31 C30 108.413 3.00 +BWU C32 C31 H23 125.263 1.50 +BWU C30 C31 H23 126.325 2.46 +BWU C31 C30 N1 108.406 1.50 +BWU C31 C30 C36 130.275 1.50 +BWU N1 C30 C36 121.319 2.35 +BWU C29 N1 C30 106.135 1.50 +BWU C30 C36 N2 121.319 2.35 +BWU C30 C36 C35 130.275 1.50 +BWU N2 C36 C35 108.406 1.50 +BWU C36 N2 C33 106.135 1.50 +BWU C36 C35 C34 108.413 3.00 +BWU C36 C35 H24 126.325 2.46 +BWU C34 C35 H24 125.263 1.50 +BWU C35 C34 C33 107.995 3.00 +BWU C35 C34 H26 125.282 1.50 +BWU C33 C34 H26 126.722 1.50 +BWU N2 C33 C34 109.051 2.03 +BWU N2 C33 C25 122.224 3.00 +BWU C34 C33 C25 128.725 3.00 +BWU C26 C25 C33 123.823 3.00 +BWU C26 C25 C21 117.322 3.00 +BWU C33 C25 C21 118.855 3.00 +BWU C25 C21 C1 120.839 1.83 +BWU C25 C21 C5 120.839 1.83 +BWU C1 C21 C5 118.322 1.50 +BWU C21 C1 C2 120.658 1.50 +BWU C21 C1 H27 119.669 1.50 +BWU C2 C1 H27 119.673 1.50 +BWU C21 C5 C4 120.658 1.50 +BWU C21 C5 H28 119.669 1.50 +BWU C4 C5 H28 119.673 1.50 +BWU C5 C4 C3 120.223 1.50 +BWU C5 C4 H29 119.833 1.50 +BWU C3 C4 H29 119.943 1.50 +BWU C4 C3 C2 119.916 1.50 +BWU C4 C3 H30 120.042 1.50 +BWU C2 C3 H30 120.042 1.50 +BWU C1 C2 C3 120.223 1.50 +BWU C1 C2 H31 119.833 1.50 +BWU C3 C2 H31 119.943 1.50 +BWU N4 CO N3 90.06 6.12 +BWU N4 CO N1 90.06 6.12 +BWU N4 CO N2 180.0 9.02 +BWU N3 CO N1 180.0 9.02 +BWU N3 CO N2 90.06 6.12 +BWU N1 CO N2 90.06 6.12 loop_ _chem_comp_tor.comp_id @@ -439,116 +446,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -BWU const_sp2_sp2_1 C9 C10 C22 C6 0.000 0.0 1 -BWU const_sp2_sp2_4 H1 C10 C22 C26 0.000 0.0 1 -BWU const_133 C22 C10 C9 C8 0.000 0.0 1 -BWU const_136 H1 C10 C9 H14 0.000 0.0 1 -BWU const_129 C41 C42 N4 C43 0.000 0.0 1 -BWU sp2_sp2_153 C37 C40 C42 C41 180.000 5.0 2 -BWU sp2_sp2_156 N3 C40 C42 N4 180.000 5.0 2 -BWU const_107 C38 C37 C40 N3 0.000 0.0 1 -BWU const_110 H11 C37 C40 C42 0.000 0.0 1 -BWU const_157 C37 C40 N3 C39 0.000 0.0 1 -BWU const_111 C40 C37 C38 C39 0.000 0.0 1 -BWU const_114 H11 C37 C38 H13 0.000 0.0 1 -BWU const_119 C38 C39 N3 C40 0.000 0.0 1 -BWU const_115 C37 C38 C39 N3 0.000 0.0 1 -BWU const_118 H13 C38 C39 C26 0.000 0.0 1 -BWU sp2_sp2_159 C22 C26 C39 C38 180.000 5.0 2 -BWU sp2_sp2_162 C25 C26 C39 N3 180.000 5.0 2 -BWU sp2_sp2_163 C10 C22 C26 C39 180.000 5.0 2 -BWU sp2_sp2_166 C6 C22 C26 C25 180.000 5.0 2 -BWU sp2_sp2_167 C33 C25 C26 C39 180.000 5.0 2 -BWU sp2_sp2_170 C21 C25 C26 C22 180.000 5.0 2 -BWU const_sp2_sp2_5 C10 C22 C6 C7 0.000 0.0 1 -BWU const_sp2_sp2_8 C26 C22 C6 H17 0.000 0.0 1 -BWU const_17 C7 C8 C9 C10 0.000 0.0 1 -BWU const_20 H15 C8 C9 H14 0.000 0.0 1 -BWU const_137 C12 C13 C14 C15 0.000 0.0 1 -BWU const_140 H2 C13 C14 H21 0.000 0.0 1 -BWU const_21 C11 C12 C13 C14 0.000 0.0 1 -BWU const_24 H6 C12 C13 H2 0.000 0.0 1 -BWU const_13 C6 C7 C8 C9 0.000 0.0 1 -BWU const_16 H16 C7 C8 H15 0.000 0.0 1 -BWU const_sp2_sp2_9 C22 C6 C7 C8 0.000 0.0 1 -BWU const_12 H17 C6 C7 H16 0.000 0.0 1 -BWU sp2_sp2_171 C20 C24 C28 C43 180.000 5.0 2 -BWU sp2_sp2_174 C16 C24 C28 C27 180.000 5.0 2 -BWU sp2_sp2_175 C23 C27 C28 C43 180.000 5.0 2 -BWU sp2_sp2_178 C29 C27 C28 C24 180.000 5.0 2 -BWU const_57 C17 C16 C24 C20 0.000 0.0 1 -BWU const_60 H20 C16 C24 C28 0.000 0.0 1 -BWU const_49 C16 C17 C18 C19 0.000 0.0 1 -BWU const_52 H19 C17 C18 H18 0.000 0.0 1 -BWU const_53 C24 C16 C17 C18 0.000 0.0 1 -BWU const_56 H20 C16 C17 H19 0.000 0.0 1 -BWU sp2_sp2_179 C15 C23 C27 C28 180.000 5.0 2 -BWU sp2_sp2_182 C11 C23 C27 C29 180.000 5.0 2 -BWU sp2_sp2_183 C28 C27 C29 C32 180.000 5.0 2 -BWU sp2_sp2_186 C23 C27 C29 N1 180.000 5.0 2 -BWU const_33 C14 C15 C23 C11 0.000 0.0 1 -BWU const_36 H3 C15 C23 C27 0.000 0.0 1 -BWU const_37 C13 C14 C15 C23 0.000 0.0 1 -BWU const_40 H21 C14 C15 H3 0.000 0.0 1 -BWU const_81 N1 C29 C32 C31 0.000 0.0 1 -BWU const_84 C27 C29 C32 H22 0.000 0.0 1 -BWU const_187 C32 C29 N1 C30 0.000 0.0 1 -BWU const_85 C30 C31 C32 C29 0.000 0.0 1 -BWU const_88 H23 C31 C32 H22 0.000 0.0 1 -BWU const_89 N1 C30 C31 C32 0.000 0.0 1 -BWU const_92 C36 C30 C31 H23 0.000 0.0 1 -BWU const_93 C31 C30 N1 C29 0.000 0.0 1 -BWU sp2_sp2_189 C31 C30 C36 C35 180.000 5.0 2 -BWU sp2_sp2_192 N1 C30 C36 N2 180.000 5.0 2 -BWU const_95 C35 C36 N2 C33 0.000 0.0 1 -BWU const_193 C34 C35 C36 N2 0.000 0.0 1 -BWU const_196 H24 C35 C36 C30 0.000 0.0 1 -BWU const_97 C34 C33 N2 C36 0.000 0.0 1 -BWU const_103 C33 C34 C35 C36 0.000 0.0 1 -BWU const_106 H26 C34 C35 H24 0.000 0.0 1 -BWU const_99 N2 C33 C34 C35 0.000 0.0 1 -BWU const_102 C25 C33 C34 H26 0.000 0.0 1 -BWU const_141 C19 C20 C24 C16 0.000 0.0 1 -BWU const_144 H4 C20 C24 C28 0.000 0.0 1 -BWU const_41 C18 C19 C20 C24 0.000 0.0 1 -BWU const_44 H7 C19 C20 H4 0.000 0.0 1 -BWU sp2_sp2_197 C26 C25 C33 C34 180.000 5.0 2 -BWU sp2_sp2_200 C21 C25 C33 N2 180.000 5.0 2 -BWU sp2_sp2_201 C1 C21 C25 C26 180.000 5.0 2 -BWU sp2_sp2_204 C5 C21 C25 C33 180.000 5.0 2 -BWU const_61 C2 C1 C21 C5 0.000 0.0 1 -BWU const_64 H27 C1 C21 C25 0.000 0.0 1 -BWU const_205 C1 C21 C5 C4 0.000 0.0 1 -BWU const_208 C25 C21 C5 H28 0.000 0.0 1 -BWU const_65 C21 C1 C2 C3 0.000 0.0 1 -BWU const_68 H27 C1 C2 H31 0.000 0.0 1 -BWU const_77 C3 C4 C5 C21 0.000 0.0 1 -BWU const_80 H29 C4 C5 H28 0.000 0.0 1 -BWU const_73 C2 C3 C4 C5 0.000 0.0 1 -BWU const_76 H30 C3 C4 H29 0.000 0.0 1 -BWU const_69 C1 C2 C3 C4 0.000 0.0 1 -BWU const_72 H31 C2 C3 H30 0.000 0.0 1 -BWU const_29 C12 C11 C23 C15 0.000 0.0 1 -BWU const_32 H5 C11 C23 C27 0.000 0.0 1 -BWU const_25 C23 C11 C12 C13 0.000 0.0 1 -BWU const_28 H5 C11 C12 H6 0.000 0.0 1 -BWU const_45 C17 C18 C19 C20 0.000 0.0 1 -BWU const_48 H18 C18 C19 H7 0.000 0.0 1 -BWU const_121 C42 C41 C44 C43 0.000 0.0 1 -BWU const_124 H9 C41 C44 H8 0.000 0.0 1 -BWU const_145 N4 C43 C44 C41 0.000 0.0 1 -BWU const_148 C28 C43 C44 H8 0.000 0.0 1 -BWU const_125 C44 C41 C42 N4 0.000 0.0 1 -BWU const_128 H9 C41 C42 C40 0.000 0.0 1 -BWU const_131 C44 C43 N4 C42 0.000 0.0 1 -BWU sp2_sp2_149 C24 C28 C43 C44 180.000 5.0 2 -BWU sp2_sp2_152 C27 C28 C43 N4 180.000 5.0 2 +BWU const_0 C9 C10 C22 C26 180.000 0.0 1 +BWU const_1 C22 C10 C9 C8 0.000 0.0 1 +BWU const_2 C41 C42 N4 C43 0.000 0.0 1 +BWU sp2_sp2_1 C37 C40 C42 C41 180.000 5.0 2 +BWU const_3 C38 C37 C40 C42 180.000 0.0 1 +BWU const_4 C42 C40 N3 C39 180.000 0.0 1 +BWU const_5 C40 C37 C38 C39 0.000 0.0 1 +BWU const_6 C26 C39 N3 C40 180.000 0.0 1 +BWU const_7 C37 C38 C39 C26 180.000 0.0 1 +BWU sp2_sp2_2 C25 C26 C39 N3 180.000 5.0 2 +BWU sp2_sp2_3 C10 C22 C26 C25 0.000 5.0 2 +BWU sp2_sp2_4 C33 C25 C26 C39 180.000 5.0 2 +BWU const_8 C26 C22 C6 C7 180.000 0.0 1 +BWU const_9 C7 C8 C9 C10 0.000 0.0 1 +BWU const_10 C12 C13 C14 C15 0.000 0.0 1 +BWU const_11 C11 C12 C13 C14 0.000 0.0 1 +BWU const_12 C6 C7 C8 C9 0.000 0.0 1 +BWU const_13 C22 C6 C7 C8 0.000 0.0 1 +BWU sp2_sp2_5 C20 C24 C28 C27 0.000 5.0 2 +BWU sp2_sp2_6 C23 C27 C28 C43 180.000 5.0 2 +BWU const_14 C17 C16 C24 C28 180.000 0.0 1 +BWU const_15 C16 C17 C18 C19 0.000 0.0 1 +BWU const_16 C24 C16 C17 C18 0.000 0.0 1 +BWU sp2_sp2_7 C15 C23 C27 C28 180.000 5.0 2 +BWU sp2_sp2_8 C28 C27 C29 C32 180.000 5.0 2 +BWU const_17 C14 C15 C23 C27 180.000 0.0 1 +BWU const_18 C13 C14 C15 C23 0.000 0.0 1 +BWU const_19 C27 C29 C32 C31 180.000 0.0 1 +BWU const_20 C27 C29 N1 C30 180.000 0.0 1 +BWU const_21 C30 C31 C32 C29 0.000 0.0 1 +BWU const_22 N1 C30 C31 C32 0.000 0.0 1 +BWU const_23 C31 C30 N1 C29 0.000 0.0 1 +BWU sp2_sp2_9 C31 C30 C36 N2 0.000 5.0 2 +BWU const_24 C30 C36 N2 C33 180.000 0.0 1 +BWU const_25 C34 C35 C36 C30 180.000 0.0 1 +BWU const_26 C25 C33 N2 C36 180.000 0.0 1 +BWU const_27 C33 C34 C35 C36 0.000 0.0 1 +BWU const_28 C25 C33 C34 C35 180.000 0.0 1 +BWU const_29 C19 C20 C24 C28 180.000 0.0 1 +BWU const_30 C18 C19 C20 C24 0.000 0.0 1 +BWU sp2_sp2_10 C26 C25 C33 N2 0.000 5.0 2 +BWU sp2_sp2_11 C1 C21 C25 C26 180.000 5.0 2 +BWU const_31 C2 C1 C21 C25 180.000 0.0 1 +BWU const_32 C25 C21 C5 C4 180.000 0.0 1 +BWU const_33 C21 C1 C2 C3 0.000 0.0 1 +BWU const_34 C3 C4 C5 C21 0.000 0.0 1 +BWU const_35 C2 C3 C4 C5 0.000 0.0 1 +BWU const_36 C1 C2 C3 C4 0.000 0.0 1 +BWU const_37 C12 C11 C23 C27 180.000 0.0 1 +BWU const_38 C23 C11 C12 C13 0.000 0.0 1 +BWU const_39 C17 C18 C19 C20 0.000 0.0 1 +BWU const_40 C42 C41 C44 C43 0.000 0.0 1 +BWU const_41 C28 C43 C44 C41 180.000 0.0 1 +BWU const_42 C44 C41 C42 N4 0.000 0.0 1 +BWU const_43 C28 C43 N4 C42 180.000 0.0 1 +BWU sp2_sp2_12 C27 C28 C43 C44 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +BWU plan-13 CO 0.060 +BWU plan-13 N4 0.060 +BWU plan-13 C43 0.060 +BWU plan-13 C42 0.060 +BWU plan-14 CO 0.060 +BWU plan-14 N3 0.060 +BWU plan-14 C40 0.060 +BWU plan-14 C39 0.060 +BWU plan-15 CO 0.060 +BWU plan-15 N1 0.060 +BWU plan-15 C29 0.060 +BWU plan-15 C30 0.060 +BWU plan-16 CO 0.060 +BWU plan-16 N2 0.060 +BWU plan-16 C36 0.060 +BWU plan-16 C33 0.060 BWU plan-1 C10 0.020 BWU plan-1 C22 0.020 BWU plan-1 C26 0.020 @@ -705,14 +680,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -BWU acedrg 290 "dictionary generator" -BWU acedrg_database 12 "data source" -BWU rdkit 2019.09.1 "Chemoinformatics tool" -BWU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -BWU servalcat 0.4.62 'optimization tool' +BWU acedrg 311 'dictionary generator' +BWU 'acedrg_database' 12 'data source' +BWU rdkit 2019.09.1 'Chemoinformatics tool' +BWU servalcat 0.4.93 'optimization tool' +BWU metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/C1O.cif b/c/C1O.cif index 2f278ca7cd..159bb81bba 100644 --- a/c/C1O.cif +++ b/c/C1O.cif @@ -16,11 +16,11 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -C1O CU4 CU CU 0.00 34.675 11.381 57.018 -C1O O3 O O -2.00 33.214 12.300 58.507 +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +C1O CU4 CU CU 0.00 34.637 11.824 57.055 +C1O O3 O O -2.00 33.252 11.857 58.470 loop_ _chem_comp_bond.comp_id @@ -31,15 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C1O CU4 O3 DOUB 2.28 0.11 2.28 0.11 +C1O CU4 O3 DOUB 1.98 0.2 1.98 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -C1O acedrg 302 'dictionary generator' +C1O acedrg 311 'dictionary generator' C1O 'acedrg_database' 12 'data source' C1O rdkit 2019.09.1 'Chemoinformatics tool' -C1O metalCoord 0.1.51 'metal coordination analysis' -C1O servalcat 0.4.92 'optimization tool' +C1O metalCoord 0.1.63 'metal coordination analysis' +C1O servalcat 0.4.93 'optimization tool' diff --git a/c/C2C.cif b/c/C2C.cif index 7a2fb98feb..78b559f03c 100644 --- a/c/C2C.cif +++ b/c/C2C.cif @@ -13,15 +13,16 @@ data_comp_C2C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C2C CU2 CU CU 0.00 17.986 10.945 38.586 -C2C CL CL CL -1.00 16.094 9.765 38.219 -C2C CU3 CU CU 0.00 14.183 8.597 37.917 +C2C CU2 CU2 CU CU 0.00 18.020 10.999 38.734 +C2C CL CL CL CL -1.00 16.094 9.766 38.239 +C2C CU3 CU3 CU CU 0.00 14.148 8.543 37.799 loop_ _chem_comp_bond.comp_id @@ -32,16 +33,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C2C CU2 CL SING 2.26 0.04 2.26 0.04 -C2C CL CU3 SING 2.26 0.04 2.26 0.04 +C2C CU2 CL SING 2.34 0.2 2.34 0.2 +C2C CL CU3 SING 2.34 0.2 2.34 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -C2C acedrg 302 'dictionary generator' +C2C acedrg 311 'dictionary generator' C2C 'acedrg_database' 12 'data source' C2C rdkit 2019.09.1 'Chemoinformatics tool' -C2C servalcat 0.4.92 'optimization tool' -C2C metalCoord 0.1.51 'metal coordination analysis' +C2C metalCoord 0.1.63 'metal coordination analysis' +C2C servalcat 0.4.93 'optimization tool' diff --git a/c/C2O.cif b/c/C2O.cif index c16addc9cd..e386421818 100644 --- a/c/C2O.cif +++ b/c/C2O.cif @@ -13,15 +13,16 @@ data_comp_C2O loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C2O CU2 CU CU 0.00 38.306 12.753 55.951 -C2O CU3 CU CU 0.00 35.716 11.364 53.486 -C2O O1 O O -2.00 37.505 12.000 54.233 +C2O CU2 CU2 CU CU 0.00 38.260 12.703 55.930 +C2O CU3 CU3 CU CU 0.00 35.737 11.427 53.537 +C2O O1 O1 O O -2.00 37.495 12.004 54.243 loop_ _chem_comp_bond.comp_id @@ -32,16 +33,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C2O CU2 O1 SING 2.04 0.21 2.04 0.21 -C2O CU3 O1 SING 2.04 0.21 2.04 0.21 +C2O CU2 O1 SING 1.98 0.2 1.98 0.2 +C2O CU3 O1 SING 1.98 0.2 1.98 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -C2O acedrg 302 'dictionary generator' +C2O acedrg 311 'dictionary generator' C2O 'acedrg_database' 12 'data source' C2O rdkit 2019.09.1 'Chemoinformatics tool' -C2O servalcat 0.4.92 'optimization tool' -C2O metalCoord 0.1.51 'metal coordination analysis' +C2O metalCoord 0.1.63 'metal coordination analysis' +C2O servalcat 0.4.93 'optimization tool' diff --git a/c/C4R.cif b/c/C4R.cif index 5045e8d3bb..a037ed1c74 100644 --- a/c/C4R.cif +++ b/c/C4R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level C4R C4R "(R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium" peptide 29 14 . data_comp_C4R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,36 +20,36 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C4R RH RH RH RH 0.00 -18.983 -37.012 6.203 -C4R OXT OXT O OC -1 -17.120 -39.856 1.189 -C4R O O O O 0 -18.907 -38.559 0.891 -C4R C C C C 0 -18.319 -39.546 1.389 -C4R CA CA C CH1 0 -19.142 -40.451 2.325 -C4R N N N NT3 1 -18.943 -41.876 1.940 -C4R CB CB C CH2 0 -18.827 -40.143 3.782 -C4R SG SG S S2 0 -19.471 -38.528 4.315 -C4R C15 C15 C CH1 0 -21.188 -38.883 4.796 -C4R C13 C13 C CH1 0 -21.286 -39.342 6.264 -C4R C12 C12 C CR56 0 -20.720 -38.080 6.886 -C4R C11 C11 C CR56 0 -21.133 -37.048 6.161 -C4R C16 C16 C CH2 0 -22.836 -39.352 6.489 -C4R C17 C17 C CH2 0 -23.319 -38.145 5.640 -C4R C10 C10 C CH1 0 -21.988 -37.588 5.030 -C4R HA HA H H 0 -20.101 -40.241 2.187 -C4R H H H H 0 -19.435 -42.417 2.469 -C4R H2 H2 H H 0 -18.072 -42.100 2.014 -C4R H3 H3 H H 0 -19.202 -41.998 1.084 -C4R HB HB H H 0 -17.853 -40.159 3.910 -C4R HBA HBA H H 0 -19.212 -40.847 4.349 -C4R H15 H15 H H 0 -21.577 -39.506 4.132 -C4R H13 H13 H H 0 -20.817 -40.185 6.484 -C4R H12 H12 H H 0 -20.170 -38.038 7.656 -C4R H11 H11 H H 0 -20.931 -36.137 6.318 -C4R H16 H16 H H 0 -23.056 -39.229 7.438 -C4R H16A H16A H H 0 -23.236 -40.193 6.174 -C4R H17 H17 H H 0 -23.760 -37.471 6.201 -C4R H17A H17A H H 0 -23.942 -38.431 4.935 -C4R H10 H10 H H 0 -22.093 -36.998 4.243 +C4R RH RH RH RH 0.00 -18.898 -38.038 6.628 +C4R OXT OXT O OC -1 -17.890 -39.925 1.148 +C4R O O O O 0 -20.061 -39.425 1.151 +C4R C C C C 0 -19.057 -40.027 1.595 +C4R CA CA C CH1 0 -19.279 -40.970 2.793 +C4R N N N NT3 1 -18.673 -42.297 2.489 +C4R CB CB C CH2 0 -18.792 -40.364 4.105 +C4R SG SG S S2 0 -19.323 -38.645 4.424 +C4R C15 C15 C CH1 0 -21.135 -38.633 4.571 +C4R C13 C13 C CH1 0 -21.626 -39.277 5.882 +C4R C12 C12 C CR56 0 -20.886 -38.350 6.829 +C4R C11 C11 C CR56 0 -20.867 -37.143 6.281 +C4R C16 C16 C CH2 0 -23.141 -38.879 5.881 +C4R C17 C17 C CH2 0 -23.128 -37.462 5.246 +C4R C10 C10 C CH1 0 -21.608 -37.220 4.957 +C4R HA HA H H 0 -20.255 -41.112 2.889 +C4R H H H H 0 -18.817 -42.873 3.170 +C4R H2 H2 H H 0 -17.785 -42.211 2.354 +C4R H3 H3 H H 0 -19.048 -42.638 1.743 +C4R HB HB H H 0 -17.811 -40.395 4.118 +C4R HBA HBA H H 0 -19.105 -40.929 4.845 +C4R H15 H15 H H 0 -21.529 -39.001 3.741 +C4R H13 H13 H H 0 -21.439 -40.243 5.984 +C4R H12 H12 H H 0 -20.507 -38.593 7.663 +C4R H11 H11 H H 0 -20.463 -36.369 6.647 +C4R H16 H16 H H 0 -23.501 -38.855 6.794 +C4R H16A H16A H H 0 -23.674 -39.505 5.343 +C4R H17 H17 H H 0 -23.480 -36.790 5.870 +C4R H17A H17A H H 0 -23.656 -37.437 4.418 +C4R H10 H10 H H 0 -21.407 -36.505 4.304 loop_ _chem_comp_acedrg.comp_id @@ -96,9 +95,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C4R SG RH SING n 2.47 0.2 2.47 0.2 -C4R RH C12 SING n 2.15 0.2 2.15 0.2 -C4R RH C11 SING n 2.15 0.2 2.15 0.2 +C4R SG RH SINGLE n 2.34 0.04 2.34 0.04 +C4R RH C12 SINGLE n 2.01 0.07 2.01 0.07 +C4R RH C11 SINGLE n 2.180 0.04 2.180 0.04 C4R OXT C SINGLE n 1.251 0.0183 1.251 0.0183 C4R O C DOUBLE n 1.251 0.0183 1.251 0.0183 C4R C CA SINGLE n 1.538 0.0113 1.538 0.0113 @@ -137,6 +136,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +C4R RH SG CB 109.47 5.0 +C4R RH SG C15 109.47 5.0 C4R OXT C O 125.747 1.50 C4R OXT C CA 117.126 1.50 C4R O C CA 117.126 1.50 @@ -195,6 +196,7 @@ C4R C15 C10 H10 115.889 1.50 C4R C11 C10 C17 104.425 3.00 C4R C11 C10 H10 116.255 1.69 C4R C17 C10 H10 115.629 1.50 +C4R SG RH C12 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -206,19 +208,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -C4R chi1 N CA CB SG -60.000 10.0 3 -C4R sp3_sp3_1 C11 C10 C15 C13 60.000 10.0 3 -C4R sp3_sp3_28 C15 C10 C17 C16 60.000 10.0 3 -C4R sp2_sp3_1 C12 C11 C10 C15 0.000 20.0 6 -C4R sp2_sp2_1 C10 C11 C12 C13 0.000 5.0 1 -C4R sp2_sp3_7 C11 C12 C13 C15 0.000 20.0 6 -C4R sp3_sp3_61 C16 C13 C15 C10 180.000 10.0 3 -C4R sp3_sp3_10 C15 C13 C16 C17 60.000 10.0 3 -C4R sp3_sp3_58 C10 C15 SG CB 180.000 10.0 3 -C4R sp3_sp3_19 C13 C16 C17 C10 -60.000 10.0 3 -C4R sp3_sp3_37 C CA N H 180.000 10.0 3 -C4R sp3_sp3_55 CA CB SG C15 180.000 10.0 3 -C4R sp2_sp3_13 OXT C CA N 0.000 20.0 6 +C4R chi1 N CA CB SG -60.000 10.0 3 +C4R sp3_sp3_1 C11 C10 C15 C13 60.000 10.0 3 +C4R sp3_sp3_2 C15 C10 C17 C16 60.000 10.0 3 +C4R sp2_sp3_1 C12 C11 C10 C15 0.000 20.0 6 +C4R sp2_sp2_1 C10 C11 C12 C13 0.000 5.0 1 +C4R sp2_sp3_2 C11 C12 C13 C15 0.000 20.0 6 +C4R sp3_sp3_3 C16 C13 C15 C10 180.000 10.0 3 +C4R sp3_sp3_4 C15 C13 C16 C17 60.000 10.0 3 +C4R sp3_sp3_5 C10 C15 SG CB 180.000 10.0 3 +C4R sp3_sp3_6 C13 C16 C17 C10 -60.000 10.0 3 +C4R sp3_sp3_7 C CA N H 180.000 10.0 3 +C4R sp3_sp3_8 CA CB SG C15 180.000 10.0 3 +C4R sp2_sp3_3 OXT C CA N 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -229,7 +231,7 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign C4R chir_1 CA N CB C negative -C4R chir_2 C15 SG C13 C10 negative +C4R chir_2 C15 SG C10 C13 positive C4R chir_3 C13 C15 C12 C16 negative C4R chir_4 C10 C15 C11 C17 positive @@ -278,14 +280,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -C4R acedrg 290 "dictionary generator" -C4R acedrg_database 12 "data source" -C4R rdkit 2019.09.1 "Chemoinformatics tool" -C4R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -C4R servalcat 0.4.62 'optimization tool' +C4R acedrg 311 'dictionary generator' +C4R 'acedrg_database' 12 'data source' +C4R rdkit 2019.09.1 'Chemoinformatics tool' +C4R servalcat 0.4.93 'optimization tool' +C4R metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/C7P.cif b/c/C7P.cif index d9a438d214..f38dc9b4d5 100644 --- a/c/C7P.cif +++ b/c/C7P.cif @@ -20,27 +20,27 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -C7P PT1 PT1 PT PT 1.00 87.058 36.660 7.204 -C7P N1 N1 N NRD6 0 87.626 38.881 7.489 -C7P C1 C1 C CR16 0 87.254 39.816 6.611 -C7P C2 C2 C CR16 0 87.537 41.144 6.766 -C7P C3 C3 C CR16 0 88.233 41.541 7.870 -C7P C4 C4 C CR16 0 88.625 40.607 8.784 -C7P C5 C5 C CR16 0 88.306 39.297 8.562 -C7P N2 N2 N N33 0 88.834 36.900 5.747 -C7P N3 N3 N N33 0 86.010 34.892 6.150 -C7P CL1 CL1 CL CL -1 85.666 36.313 9.361 -C7P H2 H2 H H 0 86.774 39.543 5.847 -C7P H3 H3 H H 0 87.256 41.773 6.122 -C7P H4 H4 H H 0 88.440 42.451 8.001 -C7P H5 H5 H H 0 89.106 40.860 9.555 -C7P H6 H6 H H 0 88.577 38.653 9.193 -C7P HN HN H H 0 88.544 37.040 4.909 -C7P HNA HNA H H 0 89.348 36.164 5.744 -C7P HND HND H H 0 89.350 37.597 5.982 -C7P HNB HNB H H 0 85.117 34.976 6.197 -C7P HNC HNC H H 0 86.236 34.112 6.532 -C7P HNE HNE H H 0 86.240 34.854 5.283 +C7P PT1 PT1 PT PT 1.00 87.212 36.915 7.248 +C7P N1 N1 N NRD6 1 87.634 38.866 7.496 +C7P C1 C1 C CR16 0 87.234 39.793 6.622 +C7P C2 C2 C CR16 0 87.504 41.126 6.767 +C7P C3 C3 C CR16 0 88.217 41.535 7.857 +C7P C4 C4 C CR16 0 88.638 40.608 8.765 +C7P C5 C5 C CR16 0 88.330 39.294 8.553 +C7P N2 N2 N N33 1 88.585 36.921 5.875 +C7P N3 N3 N N33 1 86.874 35.032 6.631 +C7P CL1 CL1 CL CL -1 85.531 36.893 8.818 +C7P H2 H2 H H 0 86.742 39.512 5.869 +C7P H3 H3 H H 0 87.203 41.749 6.127 +C7P H4 H4 H H 0 88.416 42.447 7.980 +C7P H5 H5 H H 0 89.132 40.869 9.525 +C7P H6 H6 H H 0 88.621 38.655 9.182 +C7P HN HN H H 0 88.221 37.042 5.063 +C7P HNA HNA H H 0 89.029 36.140 5.864 +C7P HND HND H H 0 89.187 37.575 6.007 +C7P HNB HNB H H 0 86.048 34.764 6.860 +C7P HNC HNC H H 0 87.462 34.463 7.001 +C7P HNE HNE H H 0 86.948 34.966 5.738 loop_ _chem_comp_tree.comp_id @@ -106,10 +106,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -C7P N1 PT1 SING n 2.310 0.04 2.310 0.04 -C7P PT1 CL1 SING n 2.590 0.04 2.590 0.04 -C7P PT1 N3 SING n 2.310 0.04 2.310 0.04 -C7P PT1 N2 SING n 2.310 0.04 2.310 0.04 +C7P N1 PT1 SINGLE n 2.01 0.03 2.01 0.03 +C7P PT1 CL1 SINGLE n 2.3 0.02 2.3 0.02 +C7P PT1 N3 SINGLE n 2.01 0.03 2.01 0.03 +C7P PT1 N2 SINGLE n 1.94 0.02 1.94 0.02 C7P N1 C1 DOUBLE y 1.336 0.0200 1.336 0.0200 C7P N1 C5 SINGLE y 1.336 0.0200 1.336 0.0200 C7P C1 C2 SINGLE y 1.367 0.0200 1.367 0.0200 @@ -135,36 +135,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -C7P PT1 N1 C1 121.5285 5.0 -C7P PT1 N1 C5 121.5285 5.0 -C7P PT1 N3 HNB 109.47 5.0 -C7P PT1 N3 HNC 109.47 5.0 -C7P PT1 N3 HNE 109.47 5.0 -C7P PT1 N2 HN 109.47 5.0 -C7P PT1 N2 HNA 109.47 5.0 -C7P PT1 N2 HND 109.47 5.0 -C7P C1 N1 C5 116.943 2.24 -C7P N1 C1 C2 123.214 2.84 -C7P N1 C1 H2 118.179 1.50 -C7P C2 C1 H2 118.607 1.50 -C7P C1 C2 C3 118.687 1.50 -C7P C1 C2 H3 120.589 1.50 -C7P C3 C2 H3 120.724 1.50 -C7P C2 C3 C4 119.256 3.00 -C7P C2 C3 H4 120.372 1.50 -C7P C4 C3 H4 120.372 1.50 -C7P C3 C4 C5 118.687 1.50 -C7P C3 C4 H5 120.724 1.50 -C7P C5 C4 H5 120.589 1.50 -C7P N1 C5 C4 123.214 2.84 -C7P N1 C5 H6 118.179 1.50 -C7P C4 C5 H6 118.607 1.50 -C7P HN N2 HNA 107.512 3.00 -C7P HN N2 HND 107.512 3.00 -C7P HNA N2 HND 107.512 3.00 -C7P HNB N3 HNC 107.512 3.00 -C7P HNB N3 HNE 107.512 3.00 -C7P HNC N3 HNE 107.512 3.00 +C7P PT1 N1 C1 121.5285 5.0 +C7P PT1 N1 C5 121.5285 5.0 +C7P PT1 N3 HNB 109.47 5.0 +C7P PT1 N3 HNC 109.47 5.0 +C7P PT1 N3 HNE 109.47 5.0 +C7P PT1 N2 HN 109.47 5.0 +C7P PT1 N2 HNA 109.47 5.0 +C7P PT1 N2 HND 109.47 5.0 +C7P C1 N1 C5 116.943 2.24 +C7P N1 C1 C2 123.214 2.84 +C7P N1 C1 H2 118.179 1.50 +C7P C2 C1 H2 118.607 1.50 +C7P C1 C2 C3 118.687 1.50 +C7P C1 C2 H3 120.589 1.50 +C7P C3 C2 H3 120.724 1.50 +C7P C2 C3 C4 119.256 3.00 +C7P C2 C3 H4 120.372 1.50 +C7P C4 C3 H4 120.372 1.50 +C7P C3 C4 C5 118.687 1.50 +C7P C3 C4 H5 120.724 1.50 +C7P C5 C4 H5 120.589 1.50 +C7P N1 C5 C4 123.214 2.84 +C7P N1 C5 H6 118.179 1.50 +C7P C4 C5 H6 118.607 1.50 +C7P HN N2 HNA 107.512 3.00 +C7P HN N2 HND 107.512 3.00 +C7P HNA N2 HND 107.512 3.00 +C7P HNB N3 HNC 107.512 3.00 +C7P HNB N3 HNE 107.512 3.00 +C7P HNC N3 HNE 107.512 3.00 +C7P N1 PT1 CL1 95.46 4.22 +C7P N1 PT1 N3 168.63 7.91 +C7P N1 PT1 N2 84.55 4.67 +C7P CL1 PT1 N3 95.46 4.22 +C7P CL1 PT1 N2 177.99 1.72 +C7P N3 PT1 N2 84.55 4.67 loop_ _chem_comp_tor.comp_id @@ -188,17 +194,21 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -C7P plan-1 C1 0.020 -C7P plan-1 C2 0.020 -C7P plan-1 C3 0.020 -C7P plan-1 C4 0.020 -C7P plan-1 C5 0.020 -C7P plan-1 H2 0.020 -C7P plan-1 H3 0.020 -C7P plan-1 H4 0.020 -C7P plan-1 H5 0.020 -C7P plan-1 H6 0.020 -C7P plan-1 N1 0.020 +C7P plan-2 PT1 0.060 +C7P plan-2 N1 0.060 +C7P plan-2 C1 0.060 +C7P plan-2 C5 0.060 +C7P plan-1 C1 0.020 +C7P plan-1 C2 0.020 +C7P plan-1 C3 0.020 +C7P plan-1 C4 0.020 +C7P plan-1 C5 0.020 +C7P plan-1 H2 0.020 +C7P plan-1 H3 0.020 +C7P plan-1 H4 0.020 +C7P plan-1 H5 0.020 +C7P plan-1 H6 0.020 +C7P plan-1 N1 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -217,7 +227,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -C7P acedrg 300 "dictionary generator" -C7P acedrg_database 12 "data source" -C7P rdkit 2019.09.1 "Chemoinformatics tool" -C7P servalcat 0.4.88 'optimization tool' +C7P acedrg 311 'dictionary generator' +C7P 'acedrg_database' 12 'data source' +C7P rdkit 2019.09.1 'Chemoinformatics tool' +C7P servalcat 0.4.93 'optimization tool' +C7P metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CBY.cif b/c/CBY.cif index d97b75f543..39eb09afc2 100644 --- a/c/CBY.cif +++ b/c/CBY.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CBY CBY COB(II)INAMIDE NON-POLYMER 139 67 . data_comp_CBY - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,146 +20,146 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CBY CO CO CO CO 1.00 40.294 0.987 -4.860 -CBY N59 N59 N NH1 0 36.280 -4.971 -7.567 -CBY C57 C57 C C 0 36.001 -3.677 -7.322 -CBY O58 O58 O O 0 34.851 -3.217 -7.383 -CBY C56 C56 C CH2 0 37.158 -2.758 -7.000 -CBY C55 C55 C CH2 0 37.807 -2.199 -8.279 -CBY C17 C17 C CT 0 39.078 -1.301 -8.172 -CBY C54 C54 C CH3 0 39.390 -0.730 -9.587 -CBY C18 C18 C CH1 0 40.314 -2.066 -7.539 -CBY C19 C19 C CH1 0 41.030 -0.996 -6.668 -CBY C60 C60 C CH2 0 41.266 -2.893 -8.443 -CBY C61 C61 C C 0 40.648 -4.081 -9.170 -CBY N62 N62 N NH2 0 40.562 -4.033 -10.500 -CBY O63 O63 O O 0 40.249 -5.061 -8.530 -CBY C16 C16 C CR5 0 38.879 -0.137 -7.171 -CBY N24 N24 N NRD5 -1 39.852 -0.168 -6.305 -CBY C15 C15 C C 0 37.905 0.882 -6.974 -CBY C53 C53 C CH3 0 37.277 1.588 -8.172 -CBY C14 C14 C CR5 0 37.560 1.334 -5.692 -CBY C13 C13 C CH1 0 36.167 1.571 -5.094 -CBY C48 C48 C CH2 0 35.433 0.210 -4.941 -CBY C49 C49 C CH2 0 33.897 0.238 -4.884 -CBY C50 C50 C C 0 33.235 0.474 -6.229 -CBY N52 N52 N NH2 0 33.085 -0.560 -7.048 -CBY O51 O51 O O 0 32.854 1.610 -6.533 -CBY C12 C12 C CT 0 36.456 2.536 -3.897 -CBY C46 C46 C CH3 0 35.853 2.171 -2.519 -CBY C47 C47 C CH3 0 36.014 3.972 -4.265 -CBY C11 C11 C CR5 0 37.988 2.472 -3.838 -CBY N23 N23 N NRD5 0 38.517 1.667 -4.788 -CBY C10 C10 C C1 0 38.817 3.125 -2.910 -CBY C9 C9 C CR5 0 40.175 2.914 -2.701 -CBY C8 C8 C CH1 0 40.965 3.284 -1.453 -CBY C41 C41 C CH2 0 40.554 2.368 -0.263 -CBY C42 C42 C CH2 0 39.390 2.874 0.603 -CBY C43 C43 C C 0 39.186 2.071 1.874 -CBY N45 N45 N NH2 0 39.832 2.448 2.972 -CBY O44 O44 O O 0 38.431 1.093 1.864 -CBY C7 C7 C CT 0 42.434 3.259 -2.022 -CBY C36 C36 C CH3 0 43.496 2.610 -1.106 -CBY C37 C37 C CH2 0 42.849 4.738 -2.373 -CBY C38 C38 C C 0 43.049 5.759 -1.261 -CBY N40 N40 N NH2 0 44.256 5.908 -0.717 -CBY O39 O39 O O 0 42.092 6.452 -0.896 -CBY C6 C6 C CR5 0 42.258 2.405 -3.293 -CBY N22 N22 N NRD5 0 40.936 2.289 -3.618 -CBY C5 C5 C C 0 43.209 1.745 -4.072 -CBY C35 C35 C CH3 0 44.332 2.517 -4.753 -CBY C4 C4 C CR5 0 43.058 0.410 -4.353 -CBY C3 C3 C CH1 0 44.039 -0.753 -4.291 -CBY C30 C30 C CH2 0 44.200 -1.244 -2.817 -CBY C31 C31 C CH2 0 45.602 -1.696 -2.374 -CBY C32 C32 C C 0 45.611 -2.917 -1.472 -CBY N33 N33 N NH2 0 45.919 -4.098 -1.997 -CBY O34 O34 O O 0 45.335 -2.791 -0.274 -CBY C2 C2 C CT 0 43.476 -1.664 -5.459 -CBY C25 C25 C CH3 0 43.749 -3.176 -5.295 -CBY C1 C1 C CT 0 41.862 -1.346 -5.409 -CBY C20 C20 C CH3 0 40.988 -2.077 -4.376 -CBY N21 N21 N NRD5 0 41.914 0.001 -4.794 -CBY C26 C26 C CH2 0 44.198 -1.203 -6.788 -CBY C27 C27 C C 0 45.694 -1.456 -6.961 -CBY O28 O28 O O 0 46.509 -0.613 -6.568 -CBY N29 N29 N NH2 0 46.101 -2.562 -7.583 -CBY C71 C71 C CH2 0 35.348 -5.956 -8.103 -CBY C72 C72 C CH1 0 34.550 -6.661 -7.028 -CBY C73 C73 C CH3 0 33.497 -7.586 -7.615 -CBY O8 O8 O OH1 0 35.408 -7.350 -6.125 -CBY HN59 HN59 H H 0 37.105 -5.234 -7.428 -CBY H56 H56 H H 0 37.811 -3.247 -6.482 -CBY H56A H56A H H 0 36.843 -2.031 -6.455 -CBY H55 H55 H H 0 37.116 -1.685 -8.744 -CBY H55A H55A H H 0 38.022 -2.962 -8.852 -CBY H54 H54 H H 0 40.170 -0.145 -9.541 -CBY H54A H54A H H 0 38.630 -0.222 -9.917 -CBY H54B H54B H H 0 39.569 -1.458 -10.211 -CBY H18 H18 H H 0 39.954 -2.713 -6.879 -CBY H19 H19 H H 0 41.606 -0.462 -7.265 -CBY H60 H60 H H 0 41.986 -3.237 -7.884 -CBY H60A H60A H H 0 41.683 -2.301 -9.095 -CBY HN62 HN62 H H 0 40.208 -4.715 -10.945 -CBY HN6A HN6A H H 0 40.855 -3.325 -10.952 -CBY H53 H53 H H 0 37.961 1.783 -8.830 -CBY H53A H53A H H 0 36.866 2.420 -7.888 -CBY H53B H53B H H 0 36.601 1.014 -8.567 -CBY H13 H13 H H 0 35.681 2.078 -5.796 -CBY H48 H48 H H 0 35.766 -0.243 -4.133 -CBY H48A H48A H H 0 35.679 -0.352 -5.702 -CBY H49 H49 H H 0 33.615 0.934 -4.273 -CBY H49A H49A H H 0 33.586 -0.608 -4.531 -CBY HN52 HN52 H H 0 32.700 -0.436 -7.838 -CBY HN5B HN5B H H 0 33.361 -1.377 -6.827 -CBY H46 H46 H H 0 36.085 2.855 -1.859 -CBY H46A H46A H H 0 36.211 1.312 -2.225 -CBY H46B H46B H H 0 34.880 2.107 -2.590 -CBY H47 H47 H H 0 35.041 4.004 -4.372 -CBY H47A H47A H H 0 36.439 4.244 -5.103 -CBY H47B H47B H H 0 36.281 4.593 -3.558 -CBY H311 H311 H H 0 38.393 3.708 -2.301 -CBY H8 H8 H H 0 40.694 4.215 -1.236 -CBY H41 H41 H H 0 41.323 2.241 0.330 -CBY H41A H41A H H 0 40.311 1.481 -0.618 -CBY H42 H42 H H 0 38.576 2.842 0.081 -CBY H42A H42A H H 0 39.554 3.798 0.843 -CBY HN45 HN45 H H 0 39.719 1.986 3.721 -CBY HN4A HN4A H H 0 40.376 3.152 2.978 -CBY H36 H36 H H 0 44.379 2.691 -1.518 -CBY H36A H36A H H 0 43.293 1.663 -0.983 -CBY H36B H36B H H 0 43.504 3.056 -0.237 -CBY H37 H37 H H 0 42.182 5.097 -2.980 -CBY H37A H37A H H 0 43.678 4.700 -2.872 -CBY HN40 HN40 H H 0 44.381 6.506 -0.073 -CBY HN4B HN4B H H 0 44.940 5.408 -0.988 -CBY H35 H35 H H 0 44.072 3.445 -4.860 -CBY H35A H35A H H 0 44.510 2.130 -5.625 -CBY H35B H35B H H 0 45.133 2.467 -4.209 -CBY H3 H3 H H 0 44.905 -0.389 -4.575 -CBY H30 H30 H H 0 43.576 -1.986 -2.660 -CBY H30A H30A H H 0 43.924 -0.512 -2.218 -CBY H31 H31 H H 0 46.023 -0.964 -1.901 -CBY H31A H31A H H 0 46.139 -1.884 -3.158 -CBY HN33 HN33 H H 0 45.928 -4.815 -1.473 -CBY HN3A HN3A H H 0 46.117 -4.196 -2.859 -CBY H25 H25 H H 0 43.408 -3.659 -6.069 -CBY H25A H25A H H 0 43.314 -3.516 -4.494 -CBY H25B H25B H H 0 44.707 -3.335 -5.214 -CBY H20 H20 H H 0 41.466 -2.168 -3.538 -CBY H20A H20A H H 0 40.763 -2.969 -4.700 -CBY H20B H20B H H 0 40.164 -1.580 -4.204 -CBY H26 H26 H H 0 44.047 -0.231 -6.905 -CBY H26A H26A H H 0 43.748 -1.646 -7.549 -CBY HN29 HN29 H H 0 46.968 -2.711 -7.699 -CBY HN2A HN2A H H 0 45.513 -3.162 -7.876 -CBY H67 H67 H H 0 35.864 -6.621 -8.617 -CBY H68 H68 H H 0 34.736 -5.500 -8.728 -CBY H69 H69 H H 0 34.083 -5.953 -6.512 -CBY H70 H70 H H 0 33.012 -8.023 -6.895 -CBY H71 H71 H H 0 33.924 -8.263 -8.169 -CBY H72 H72 H H 0 32.872 -7.074 -8.156 -CBY H73 H73 H H 0 34.973 -7.594 -5.416 +CBY CO CO CO CO 1.00 40.215 0.851 -4.693 +CBY N59 N59 N NH1 0 36.671 -5.524 -6.846 +CBY C57 C57 C C 0 36.368 -4.306 -6.353 +CBY O58 O58 O O 0 35.286 -4.062 -5.797 +CBY C56 C56 C CH2 0 37.415 -3.214 -6.408 +CBY C55 C55 C CH2 0 37.773 -2.703 -7.819 +CBY C17 C17 C CT 0 38.809 -1.540 -7.954 +CBY C54 C54 C CH3 0 38.727 -0.946 -9.394 +CBY C18 C18 C CH1 0 40.264 -2.074 -7.628 +CBY C19 C19 C CH1 0 40.875 -0.975 -6.711 +CBY C60 C60 C CH2 0 41.153 -2.598 -8.789 +CBY C61 C61 C C 0 40.743 -3.955 -9.351 +CBY N62 N62 N NH2 0 40.263 -4.007 -10.593 +CBY O63 O63 O O 0 40.869 -4.974 -8.663 +CBY C16 C16 C CR5 0 38.564 -0.403 -6.918 +CBY N24 N24 N NRD5 -1 39.679 -0.233 -6.222 +CBY C15 C15 C C 0 37.400 0.414 -6.602 +CBY C53 C53 C CH3 0 36.141 0.359 -7.478 +CBY C14 C14 C CR5 0 37.337 1.268 -5.460 +CBY C13 C13 C CH1 0 36.105 1.994 -4.896 +CBY C48 C48 C CH2 0 35.221 0.958 -4.138 +CBY C49 C49 C CH2 0 33.693 1.146 -4.112 +CBY C50 C50 C C 0 33.007 1.641 -5.375 +CBY N52 N52 N NH2 0 32.804 0.782 -6.368 +CBY O51 O51 O O 0 32.658 2.824 -5.456 +CBY C12 C12 C CT 0 36.723 3.238 -4.192 +CBY C46 C46 C CH3 0 35.939 3.783 -2.972 +CBY C47 C47 C CH3 0 36.951 4.406 -5.180 +CBY C11 C11 C CR5 0 38.076 2.608 -3.834 +CBY N23 N23 N NRD5 1 38.428 1.578 -4.675 +CBY C10 C10 C C1 0 38.896 3.064 -2.814 +CBY C9 C9 C CR5 0 40.158 2.664 -2.455 +CBY C8 C8 C CH1 0 40.803 3.093 -1.147 +CBY C41 C41 C CH2 0 40.268 2.193 0.007 +CBY C42 C42 C CH2 0 39.028 2.733 0.739 +CBY C43 C43 C C 0 38.506 1.902 1.899 +CBY N45 N45 N NH2 0 37.947 2.536 2.924 +CBY O44 O44 O O 0 38.585 0.667 1.867 +CBY C7 C7 C CT 0 42.310 3.057 -1.591 +CBY C36 C36 C CH3 0 43.274 2.641 -0.452 +CBY C37 C37 C CH2 0 42.672 4.500 -2.118 +CBY C38 C38 C C 0 42.872 5.647 -1.137 +CBY N40 N40 N NH2 0 44.102 5.948 -0.721 +CBY O39 O39 O O 0 41.891 6.299 -0.761 +CBY C6 C6 C CR5 0 42.279 2.031 -2.758 +CBY N22 N22 N NRD5 1 40.971 1.897 -3.212 +CBY C5 C5 C C 0 43.326 1.341 -3.443 +CBY C35 C35 C CH3 0 44.782 1.807 -3.346 +CBY C4 C4 C CR5 0 43.057 0.164 -4.175 +CBY C3 C3 C CH1 0 44.059 -0.935 -4.545 +CBY C30 C30 C CH2 0 44.486 -1.786 -3.304 +CBY C31 C31 C CH2 0 45.979 -2.156 -3.223 +CBY C32 C32 C C 0 46.328 -3.502 -2.610 +CBY N33 N33 N NH2 0 47.283 -3.553 -1.686 +CBY O34 O34 O O 0 45.753 -4.526 -2.998 +CBY C2 C2 C CT 0 43.417 -1.573 -5.840 +CBY C25 C25 C CH3 0 43.775 -3.061 -6.061 +CBY C1 C1 C CT 0 41.822 -1.346 -5.540 +CBY C20 C20 C CH3 0 41.095 -2.247 -4.525 +CBY N21 N21 N NRD5 1 41.891 -0.091 -4.745 +CBY C26 C26 C CH2 0 43.994 -0.756 -7.068 +CBY C27 C27 C C 0 45.495 -0.756 -7.350 +CBY O28 O28 O O 0 46.194 0.162 -6.905 +CBY N29 N29 N NH2 0 46.020 -1.696 -8.133 +CBY C71 C71 C CH2 0 35.868 -6.736 -6.718 +CBY C72 C72 C CH1 0 34.560 -6.736 -7.509 +CBY C73 C73 C CH3 0 34.490 -7.856 -8.534 +CBY O8 O8 O OH1 0 33.436 -6.765 -6.636 +CBY HN59 HN59 H H 0 37.429 -5.595 -7.280 +CBY H56 H56 H H 0 38.217 -3.546 -5.980 +CBY H56A H56A H H 0 37.100 -2.469 -5.877 +CBY H55 H55 H H 0 36.938 -2.427 -8.245 +CBY H55A H55A H H 0 38.103 -3.469 -8.331 +CBY H54 H54 H H 0 39.402 -0.247 -9.501 +CBY H54A H54A H H 0 37.858 -0.562 -9.551 +CBY H54B H54B H H 0 38.874 -1.644 -10.057 +CBY H18 H18 H H 0 40.156 -2.857 -7.028 +CBY H19 H19 H H 0 41.374 -0.367 -7.302 +CBY H60 H60 H H 0 42.061 -2.682 -8.470 +CBY H60A H60A H H 0 41.177 -1.944 -9.509 +CBY HN62 HN62 H H 0 40.002 -4.784 -10.934 +CBY HN6A HN6A H H 0 40.212 -3.275 -11.096 +CBY H53 H53 H H 0 36.277 -0.199 -8.252 +CBY H53A H53A H H 0 35.916 1.255 -7.776 +CBY H53B H53B H H 0 35.403 -0.004 -6.965 +CBY H13 H13 H H 0 35.588 2.316 -5.679 +CBY H48 H48 H H 0 35.532 0.915 -3.205 +CBY H48A H48A H H 0 35.394 0.069 -4.525 +CBY H49 H49 H H 0 33.482 1.765 -3.399 +CBY H49A H49A H H 0 33.295 0.296 -3.876 +CBY HN52 HN52 H H 0 32.405 1.063 -7.110 +CBY HN5B HN5B H H 0 33.059 -0.068 -6.310 +CBY H46 H46 H H 0 36.357 4.604 -2.642 +CBY H46A H46A H H 0 35.943 3.120 -2.256 +CBY H46B H46B H H 0 35.015 3.971 -3.230 +CBY H47 H47 H H 0 36.091 4.730 -5.516 +CBY H47A H47A H H 0 37.496 4.101 -5.933 +CBY H47B H47B H H 0 37.418 5.136 -4.727 +CBY H311 H311 H H 0 38.566 3.782 -2.301 +CBY H8 H8 H H 0 40.522 4.029 -0.967 +CBY H41 H41 H H 0 40.971 2.065 0.677 +CBY H41A H41A H H 0 40.049 1.304 -0.359 +CBY H42 H42 H H 0 38.312 2.830 0.095 +CBY H42A H42A H H 0 39.237 3.619 1.072 +CBY HN45 HN45 H H 0 37.642 2.062 3.610 +CBY HN4A HN4A H H 0 37.861 3.421 2.944 +CBY H36 H36 H H 0 44.195 2.824 -0.709 +CBY H36A H36A H H 0 43.179 1.686 -0.275 +CBY H36B H36B H H 0 43.070 3.145 0.361 +CBY H37 H37 H H 0 41.984 4.775 -2.745 +CBY H37A H37A H H 0 43.486 4.427 -2.635 +CBY HN40 HN40 H H 0 44.225 6.619 -0.154 +CBY HN4B HN4B H H 0 44.804 5.479 -1.002 +CBY H35 H35 H H 0 44.829 2.711 -3.007 +CBY H35A H35A H H 0 45.191 1.785 -4.225 +CBY H35B H35B H H 0 45.270 1.218 -2.748 +CBY H3 H3 H H 0 44.855 -0.446 -4.833 +CBY H30 H30 H H 0 43.953 -2.611 -3.278 +CBY H30A H30A H H 0 44.260 -1.278 -2.490 +CBY H31 H31 H H 0 46.427 -1.463 -2.716 +CBY H31A H31A H H 0 46.351 -2.137 -4.118 +CBY HN33 HN33 H H 0 47.487 -4.336 -1.321 +CBY HN3A HN3A H H 0 47.731 -2.831 -1.422 +CBY H25 H25 H H 0 43.433 -3.363 -6.919 +CBY H25A H25A H H 0 43.388 -3.611 -5.359 +CBY H25B H25B H H 0 44.743 -3.174 -6.049 +CBY H20 H20 H H 0 41.629 -2.350 -3.721 +CBY H20A H20A H H 0 40.950 -3.132 -4.906 +CBY H20B H20B H H 0 40.234 -1.859 -4.274 +CBY H26 H26 H H 0 43.716 0.189 -6.965 +CBY H26A H26A H H 0 43.557 -1.085 -7.891 +CBY HN29 HN29 H H 0 46.894 -1.707 -8.287 +CBY HN2A HN2A H H 0 45.502 -2.308 -8.517 +CBY H67 H67 H H 0 35.662 -6.863 -5.762 +CBY H68 H68 H H 0 36.427 -7.499 -6.998 +CBY H69 H69 H H 0 34.520 -5.877 -8.004 +CBY H70 H70 H H 0 33.635 -7.819 -8.995 +CBY H71 H71 H H 0 34.576 -8.716 -8.089 +CBY H72 H72 H H 0 35.207 -7.754 -9.183 +CBY H73 H73 H H 0 32.709 -6.569 -7.065 loop_ _chem_comp_tree.comp_id @@ -471,10 +470,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CBY N24 CO SING n 1.91 0.02 1.91 0.02 -CBY N23 CO SING n 1.91 0.02 1.91 0.02 -CBY N22 CO SING n 1.91 0.02 1.91 0.02 -CBY N21 CO SING n 1.91 0.02 1.91 0.02 +CBY N24 CO SINGLE n 1.87 0.05 1.87 0.05 +CBY N23 CO SINGLE n 1.87 0.05 1.87 0.05 +CBY N22 CO SINGLE n 1.87 0.05 1.87 0.05 +CBY N21 CO SINGLE n 1.87 0.05 1.87 0.05 CBY N59 C57 SINGLE n 1.338 0.0100 1.338 0.0100 CBY N59 C71 SINGLE n 1.455 0.0100 1.455 0.0100 CBY C57 O58 DOUBLE n 1.234 0.0183 1.234 0.0183 @@ -626,278 +625,286 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CBY C57 N59 C71 123.276 3.00 -CBY C57 N59 HN59 118.025 3.00 -CBY C71 N59 HN59 118.699 1.50 -CBY N59 C57 O58 122.032 1.50 -CBY N59 C57 C56 116.443 2.17 -CBY O58 C57 C56 121.526 2.07 -CBY C57 C56 C55 113.194 3.00 -CBY C57 C56 H56 109.407 1.50 -CBY C57 C56 H56A 109.407 1.50 -CBY C55 C56 H56 109.494 1.50 -CBY C55 C56 H56A 109.494 1.50 -CBY H56 C56 H56A 107.930 1.50 -CBY C56 C55 C17 115.629 1.50 -CBY C56 C55 H55 108.376 1.50 -CBY C56 C55 H55A 108.376 1.50 -CBY C17 C55 H55 108.531 1.50 -CBY C17 C55 H55A 108.531 1.50 -CBY H55 C55 H55A 107.571 1.50 -CBY C55 C17 C54 109.774 1.50 -CBY C55 C17 C18 110.822 1.50 -CBY C55 C17 C16 111.549 3.00 -CBY C54 C17 C18 111.996 1.50 -CBY C54 C17 C16 110.864 1.70 -CBY C18 C17 C16 103.889 3.00 -CBY C17 C54 H54 109.463 1.50 -CBY C17 C54 H54A 109.463 1.50 -CBY C17 C54 H54B 109.463 1.50 -CBY H54 C54 H54A 109.332 1.58 -CBY H54 C54 H54B 109.332 1.58 -CBY H54A C54 H54B 109.332 1.58 -CBY C17 C18 C19 104.595 3.00 -CBY C17 C18 C60 115.816 1.50 -CBY C17 C18 H18 107.985 1.50 -CBY C19 C18 C60 114.226 3.00 -CBY C19 C18 H18 107.700 2.40 -CBY C60 C18 H18 108.011 1.50 -CBY C18 C19 N24 104.755 3.00 -CBY C18 C19 C1 114.334 3.00 -CBY C18 C19 H19 110.152 2.22 -CBY N24 C19 C1 108.813 3.00 -CBY N24 C19 H19 110.121 1.50 -CBY C1 C19 H19 108.123 1.50 -CBY C18 C60 C61 112.782 3.00 -CBY C18 C60 H60 108.983 1.50 -CBY C18 C60 H60A 108.983 1.50 -CBY C61 C60 H60 108.950 1.50 -CBY C61 C60 H60A 108.950 1.50 -CBY H60 C60 H60A 107.658 1.50 -CBY C60 C61 N62 116.858 1.50 -CBY C60 C61 O63 120.779 1.50 -CBY N62 C61 O63 122.364 1.50 -CBY C61 N62 HN62 119.975 1.50 -CBY C61 N62 HN6A 119.975 1.50 -CBY HN62 N62 HN6A 120.050 3.00 -CBY C17 C16 N24 112.289 2.95 -CBY C17 C16 C15 124.518 3.00 -CBY N24 C16 C15 123.194 3.00 -CBY C19 N24 C16 108.128 3.00 -CBY C16 C15 C53 118.925 1.50 -CBY C16 C15 C14 122.150 3.00 -CBY C53 C15 C14 118.925 1.50 -CBY C15 C53 H53 109.470 1.50 -CBY C15 C53 H53A 109.470 1.50 -CBY C15 C53 H53B 109.470 1.50 -CBY H53 C53 H53A 109.470 1.50 -CBY H53 C53 H53B 109.470 1.50 -CBY H53A C53 H53B 109.470 1.50 -CBY C15 C14 C13 124.895 3.00 -CBY C15 C14 N23 123.272 1.50 -CBY C13 C14 N23 111.833 1.78 -CBY C14 C13 C48 111.549 3.00 -CBY C14 C13 C12 103.889 3.00 -CBY C14 C13 H13 111.033 3.00 -CBY C48 C13 C12 115.886 3.00 -CBY C48 C13 H13 109.515 1.50 -CBY C12 C13 H13 110.273 1.50 -CBY C13 C48 C49 114.209 3.00 -CBY C13 C48 H48 108.813 1.50 -CBY C13 C48 H48A 108.813 1.50 -CBY C49 C48 H48 108.703 1.50 -CBY C49 C48 H48A 108.703 1.50 -CBY H48 C48 H48A 107.711 1.50 -CBY C48 C49 C50 113.468 3.00 -CBY C48 C49 H49 108.869 1.50 -CBY C48 C49 H49A 108.869 1.50 -CBY C50 C49 H49 108.867 1.50 -CBY C50 C49 H49A 108.867 1.50 -CBY H49 C49 H49A 107.930 1.50 -CBY C49 C50 N52 117.063 2.62 -CBY C49 C50 O51 120.408 1.50 -CBY N52 C50 O51 122.527 1.50 -CBY C50 N52 HN52 119.917 2.87 -CBY C50 N52 HN5B 119.917 2.87 -CBY HN52 N52 HN5B 120.165 3.00 -CBY C13 C12 C46 112.404 3.00 -CBY C13 C12 C47 112.404 3.00 -CBY C13 C12 C11 103.889 3.00 -CBY C46 C12 C47 109.315 1.50 -CBY C46 C12 C11 110.864 1.70 -CBY C47 C12 C11 110.864 1.70 -CBY C12 C46 H46 109.464 1.50 -CBY C12 C46 H46A 109.464 1.50 -CBY C12 C46 H46B 109.464 1.50 -CBY H46 C46 H46A 109.332 1.58 -CBY H46 C46 H46B 109.332 1.58 -CBY H46A C46 H46B 109.332 1.58 -CBY C12 C47 H47 109.464 1.50 -CBY C12 C47 H47A 109.464 1.50 -CBY C12 C47 H47B 109.464 1.50 -CBY H47 C47 H47A 109.332 1.58 -CBY H47 C47 H47B 109.332 1.58 -CBY H47A C47 H47B 109.332 1.58 -CBY C12 C11 N23 113.814 1.50 -CBY C12 C11 C10 122.652 2.57 -CBY N23 C11 C10 123.534 3.00 -CBY C14 N23 C11 108.742 1.50 -CBY C11 C10 C9 124.283 3.00 -CBY C11 C10 H311 117.859 2.75 -CBY C9 C10 H311 117.859 2.75 -CBY C10 C9 C8 123.392 3.00 -CBY C10 C9 N22 123.425 3.00 -CBY C8 C9 N22 113.183 1.78 -CBY C9 C8 C41 111.549 3.00 -CBY C9 C8 C7 103.889 3.00 -CBY C9 C8 H8 111.033 3.00 -CBY C41 C8 C7 114.479 1.67 -CBY C41 C8 H8 109.515 1.50 -CBY C7 C8 H8 110.439 1.50 -CBY C8 C41 C42 114.209 3.00 -CBY C8 C41 H41 108.813 1.50 -CBY C8 C41 H41A 108.813 1.50 -CBY C42 C41 H41 108.703 1.50 -CBY C42 C41 H41A 108.703 1.50 -CBY H41 C41 H41A 107.711 1.50 -CBY C41 C42 C43 113.468 3.00 -CBY C41 C42 H42 108.869 1.50 -CBY C41 C42 H42A 108.869 1.50 -CBY C43 C42 H42 108.867 1.50 -CBY C43 C42 H42A 108.867 1.50 -CBY H42 C42 H42A 107.930 1.50 -CBY C42 C43 N45 117.063 2.62 -CBY C42 C43 O44 120.408 1.50 -CBY N45 C43 O44 122.527 1.50 -CBY C43 N45 HN45 119.917 2.87 -CBY C43 N45 HN4A 119.917 2.87 -CBY HN45 N45 HN4A 120.165 3.00 -CBY C8 C7 C36 111.605 1.50 -CBY C8 C7 C37 106.147 3.00 -CBY C8 C7 C6 103.889 3.00 -CBY C36 C7 C37 110.778 1.50 -CBY C36 C7 C6 110.864 1.70 -CBY C37 C7 C6 111.549 3.00 -CBY C7 C36 H36 109.463 1.50 -CBY C7 C36 H36A 109.463 1.50 -CBY C7 C36 H36B 109.463 1.50 -CBY H36 C36 H36A 109.332 1.58 -CBY H36 C36 H36B 109.332 1.58 -CBY H36A C36 H36B 109.332 1.58 -CBY C7 C37 C38 115.438 2.39 -CBY C7 C37 H37 108.418 1.50 -CBY C7 C37 H37A 108.418 1.50 -CBY C38 C37 H37 108.462 1.50 -CBY C38 C37 H37A 108.462 1.50 -CBY H37 C37 H37A 107.490 1.50 -CBY C37 C38 N40 116.762 3.00 -CBY C37 C38 O39 121.175 2.80 -CBY N40 C38 O39 122.063 1.50 -CBY C38 N40 HN40 119.975 1.50 -CBY C38 N40 HN4B 119.975 1.50 -CBY HN40 N40 HN4B 120.050 3.00 -CBY C7 C6 N22 112.181 1.50 -CBY C7 C6 C5 124.721 3.00 -CBY N22 C6 C5 123.098 1.50 -CBY C9 N22 C6 108.742 1.50 -CBY C6 C5 C35 118.925 1.50 -CBY C6 C5 C4 122.150 3.00 -CBY C35 C5 C4 118.925 1.50 -CBY C5 C35 H35 109.470 1.50 -CBY C5 C35 H35A 109.470 1.50 -CBY C5 C35 H35B 109.470 1.50 -CBY H35 C35 H35A 109.470 1.50 -CBY H35 C35 H35B 109.470 1.50 -CBY H35A C35 H35B 109.470 1.50 -CBY C5 C4 C3 124.518 3.00 -CBY C5 C4 N21 123.194 3.00 -CBY C3 C4 N21 112.289 2.95 -CBY C4 C3 C30 111.549 3.00 -CBY C4 C3 C2 103.889 3.00 -CBY C4 C3 H3 111.033 3.00 -CBY C30 C3 C2 118.950 1.50 -CBY C30 C3 H3 109.515 1.50 -CBY C2 C3 H3 108.277 1.50 -CBY C3 C30 C31 114.209 3.00 -CBY C3 C30 H30 108.813 1.50 -CBY C3 C30 H30A 108.813 1.50 -CBY C31 C30 H30 108.703 1.50 -CBY C31 C30 H30A 108.703 1.50 -CBY H30 C30 H30A 107.711 1.50 -CBY C30 C31 C32 113.468 3.00 -CBY C30 C31 H31 108.869 1.50 -CBY C30 C31 H31A 108.869 1.50 -CBY C32 C31 H31 108.867 1.50 -CBY C32 C31 H31A 108.867 1.50 -CBY H31 C31 H31A 107.930 1.50 -CBY C31 C32 N33 117.063 2.62 -CBY C31 C32 O34 120.408 1.50 -CBY N33 C32 O34 122.527 1.50 -CBY C32 N33 HN33 119.917 2.87 -CBY C32 N33 HN3A 119.917 2.87 -CBY HN33 N33 HN3A 120.165 3.00 -CBY C3 C2 C25 114.132 1.50 -CBY C3 C2 C1 104.595 3.00 -CBY C3 C2 C26 107.144 1.50 -CBY C25 C2 C1 113.530 3.00 -CBY C25 C2 C26 110.191 1.50 -CBY C1 C2 C26 113.530 3.00 -CBY C2 C25 H25 109.469 1.50 -CBY C2 C25 H25A 109.469 1.50 -CBY C2 C25 H25B 109.469 1.50 -CBY H25 C25 H25A 109.332 1.58 -CBY H25 C25 H25B 109.332 1.58 -CBY H25A C25 H25B 109.332 1.58 -CBY C19 C1 C2 114.334 3.00 -CBY C19 C1 C20 111.229 3.00 -CBY C19 C1 N21 108.813 3.00 -CBY C2 C1 C20 113.530 3.00 -CBY C2 C1 N21 104.755 3.00 -CBY C20 C1 N21 110.055 3.00 -CBY C1 C20 H20 109.484 1.50 -CBY C1 C20 H20A 109.484 1.50 -CBY C1 C20 H20B 109.484 1.50 -CBY H20 C20 H20A 109.496 2.13 -CBY H20 C20 H20B 109.496 2.13 -CBY H20A C20 H20B 109.496 2.13 -CBY C4 N21 C1 108.128 3.00 -CBY C2 C26 C27 115.051 1.50 -CBY C2 C26 H26 108.507 1.50 -CBY C2 C26 H26A 108.507 1.50 -CBY C27 C26 H26 108.462 1.50 -CBY C27 C26 H26A 108.462 1.50 -CBY H26 C26 H26A 107.490 1.50 -CBY C26 C27 O28 121.175 2.80 -CBY C26 C27 N29 116.762 3.00 -CBY O28 C27 N29 122.063 1.50 -CBY C27 N29 HN29 119.975 1.50 -CBY C27 N29 HN2A 119.975 1.50 -CBY HN29 N29 HN2A 120.050 3.00 -CBY N59 C71 C72 112.555 3.00 -CBY N59 C71 H67 108.796 1.50 -CBY N59 C71 H68 108.796 1.50 -CBY C72 C71 H67 109.532 1.50 -CBY C72 C71 H68 109.532 1.50 -CBY H67 C71 H68 108.043 1.50 -CBY C71 C72 C73 111.020 1.50 -CBY C71 C72 O8 111.464 1.50 -CBY C71 C72 H69 107.110 2.34 -CBY C73 C72 O8 110.908 3.00 -CBY C73 C72 H69 108.728 2.61 -CBY O8 C72 H69 108.131 2.56 -CBY C72 C73 H70 109.673 1.50 -CBY C72 C73 H71 109.673 1.50 -CBY C72 C73 H72 109.673 1.50 -CBY H70 C73 H71 109.425 1.50 -CBY H70 C73 H72 109.425 1.50 -CBY H71 C73 H72 109.425 1.50 -CBY C72 O8 H73 108.596 3.00 -CBY N24 CO N23 90.0 5.0 -CBY N24 CO N22 180.0 5.0 -CBY N24 CO N21 90.0 5.0 -CBY N23 CO N22 90.0 5.0 -CBY N23 CO N21 180.0 5.0 -CBY N22 CO N21 90.0 5.0 +CBY CO N24 C19 125.9360 5.0 +CBY CO N24 C16 125.9360 5.0 +CBY CO N23 C14 125.6290 5.0 +CBY CO N23 C11 125.6290 5.0 +CBY CO N22 C9 125.6290 5.0 +CBY CO N22 C6 125.6290 5.0 +CBY CO N21 C4 125.9360 5.0 +CBY CO N21 C1 125.9360 5.0 +CBY C57 N59 C71 123.276 3.00 +CBY C57 N59 HN59 118.025 3.00 +CBY C71 N59 HN59 118.699 1.50 +CBY N59 C57 O58 122.032 1.50 +CBY N59 C57 C56 116.443 2.17 +CBY O58 C57 C56 121.526 2.07 +CBY C57 C56 C55 113.194 3.00 +CBY C57 C56 H56 109.407 1.50 +CBY C57 C56 H56A 109.407 1.50 +CBY C55 C56 H56 109.494 1.50 +CBY C55 C56 H56A 109.494 1.50 +CBY H56 C56 H56A 107.930 1.50 +CBY C56 C55 C17 115.629 1.50 +CBY C56 C55 H55 108.376 1.50 +CBY C56 C55 H55A 108.376 1.50 +CBY C17 C55 H55 108.531 1.50 +CBY C17 C55 H55A 108.531 1.50 +CBY H55 C55 H55A 107.571 1.50 +CBY C55 C17 C54 109.774 1.50 +CBY C55 C17 C18 110.822 1.50 +CBY C55 C17 C16 111.549 3.00 +CBY C54 C17 C18 111.996 1.50 +CBY C54 C17 C16 110.864 1.70 +CBY C18 C17 C16 103.889 3.00 +CBY C17 C54 H54 109.463 1.50 +CBY C17 C54 H54A 109.463 1.50 +CBY C17 C54 H54B 109.463 1.50 +CBY H54 C54 H54A 109.332 1.58 +CBY H54 C54 H54B 109.332 1.58 +CBY H54A C54 H54B 109.332 1.58 +CBY C17 C18 C19 104.595 3.00 +CBY C17 C18 C60 115.816 1.50 +CBY C17 C18 H18 107.985 1.50 +CBY C19 C18 C60 114.226 3.00 +CBY C19 C18 H18 107.700 2.40 +CBY C60 C18 H18 108.011 1.50 +CBY C18 C19 N24 104.755 3.00 +CBY C18 C19 C1 114.334 3.00 +CBY C18 C19 H19 110.152 2.22 +CBY N24 C19 C1 108.813 3.00 +CBY N24 C19 H19 110.121 1.50 +CBY C1 C19 H19 108.123 1.50 +CBY C18 C60 C61 112.782 3.00 +CBY C18 C60 H60 108.983 1.50 +CBY C18 C60 H60A 108.983 1.50 +CBY C61 C60 H60 108.950 1.50 +CBY C61 C60 H60A 108.950 1.50 +CBY H60 C60 H60A 107.658 1.50 +CBY C60 C61 N62 116.858 1.50 +CBY C60 C61 O63 120.779 1.50 +CBY N62 C61 O63 122.364 1.50 +CBY C61 N62 HN62 119.975 1.50 +CBY C61 N62 HN6A 119.975 1.50 +CBY HN62 N62 HN6A 120.050 3.00 +CBY C17 C16 N24 112.289 2.95 +CBY C17 C16 C15 124.518 3.00 +CBY N24 C16 C15 123.194 3.00 +CBY C19 N24 C16 108.128 3.00 +CBY C16 C15 C53 118.925 1.50 +CBY C16 C15 C14 122.150 3.00 +CBY C53 C15 C14 118.925 1.50 +CBY C15 C53 H53 109.470 1.50 +CBY C15 C53 H53A 109.470 1.50 +CBY C15 C53 H53B 109.470 1.50 +CBY H53 C53 H53A 109.470 1.50 +CBY H53 C53 H53B 109.470 1.50 +CBY H53A C53 H53B 109.470 1.50 +CBY C15 C14 C13 124.895 3.00 +CBY C15 C14 N23 123.272 1.50 +CBY C13 C14 N23 111.833 1.78 +CBY C14 C13 C48 111.549 3.00 +CBY C14 C13 C12 103.889 3.00 +CBY C14 C13 H13 111.033 3.00 +CBY C48 C13 C12 115.886 3.00 +CBY C48 C13 H13 109.515 1.50 +CBY C12 C13 H13 110.273 1.50 +CBY C13 C48 C49 114.209 3.00 +CBY C13 C48 H48 108.813 1.50 +CBY C13 C48 H48A 108.813 1.50 +CBY C49 C48 H48 108.703 1.50 +CBY C49 C48 H48A 108.703 1.50 +CBY H48 C48 H48A 107.711 1.50 +CBY C48 C49 C50 113.468 3.00 +CBY C48 C49 H49 108.869 1.50 +CBY C48 C49 H49A 108.869 1.50 +CBY C50 C49 H49 108.867 1.50 +CBY C50 C49 H49A 108.867 1.50 +CBY H49 C49 H49A 107.930 1.50 +CBY C49 C50 N52 117.063 2.62 +CBY C49 C50 O51 120.408 1.50 +CBY N52 C50 O51 122.527 1.50 +CBY C50 N52 HN52 119.917 2.87 +CBY C50 N52 HN5B 119.917 2.87 +CBY HN52 N52 HN5B 120.165 3.00 +CBY C13 C12 C46 112.404 3.00 +CBY C13 C12 C47 112.404 3.00 +CBY C13 C12 C11 103.889 3.00 +CBY C46 C12 C47 109.315 1.50 +CBY C46 C12 C11 110.864 1.70 +CBY C47 C12 C11 110.864 1.70 +CBY C12 C46 H46 109.464 1.50 +CBY C12 C46 H46A 109.464 1.50 +CBY C12 C46 H46B 109.464 1.50 +CBY H46 C46 H46A 109.332 1.58 +CBY H46 C46 H46B 109.332 1.58 +CBY H46A C46 H46B 109.332 1.58 +CBY C12 C47 H47 109.464 1.50 +CBY C12 C47 H47A 109.464 1.50 +CBY C12 C47 H47B 109.464 1.50 +CBY H47 C47 H47A 109.332 1.58 +CBY H47 C47 H47B 109.332 1.58 +CBY H47A C47 H47B 109.332 1.58 +CBY C12 C11 N23 113.814 1.50 +CBY C12 C11 C10 122.652 2.57 +CBY N23 C11 C10 123.534 3.00 +CBY C14 N23 C11 108.742 1.50 +CBY C11 C10 C9 124.283 3.00 +CBY C11 C10 H311 117.859 2.75 +CBY C9 C10 H311 117.859 2.75 +CBY C10 C9 C8 123.392 3.00 +CBY C10 C9 N22 123.425 3.00 +CBY C8 C9 N22 113.183 1.78 +CBY C9 C8 C41 111.549 3.00 +CBY C9 C8 C7 103.889 3.00 +CBY C9 C8 H8 111.033 3.00 +CBY C41 C8 C7 114.479 1.67 +CBY C41 C8 H8 109.515 1.50 +CBY C7 C8 H8 110.439 1.50 +CBY C8 C41 C42 114.209 3.00 +CBY C8 C41 H41 108.813 1.50 +CBY C8 C41 H41A 108.813 1.50 +CBY C42 C41 H41 108.703 1.50 +CBY C42 C41 H41A 108.703 1.50 +CBY H41 C41 H41A 107.711 1.50 +CBY C41 C42 C43 113.468 3.00 +CBY C41 C42 H42 108.869 1.50 +CBY C41 C42 H42A 108.869 1.50 +CBY C43 C42 H42 108.867 1.50 +CBY C43 C42 H42A 108.867 1.50 +CBY H42 C42 H42A 107.930 1.50 +CBY C42 C43 N45 117.063 2.62 +CBY C42 C43 O44 120.408 1.50 +CBY N45 C43 O44 122.527 1.50 +CBY C43 N45 HN45 119.917 2.87 +CBY C43 N45 HN4A 119.917 2.87 +CBY HN45 N45 HN4A 120.165 3.00 +CBY C8 C7 C36 111.605 1.50 +CBY C8 C7 C37 106.147 3.00 +CBY C8 C7 C6 103.889 3.00 +CBY C36 C7 C37 110.778 1.50 +CBY C36 C7 C6 110.864 1.70 +CBY C37 C7 C6 111.549 3.00 +CBY C7 C36 H36 109.463 1.50 +CBY C7 C36 H36A 109.463 1.50 +CBY C7 C36 H36B 109.463 1.50 +CBY H36 C36 H36A 109.332 1.58 +CBY H36 C36 H36B 109.332 1.58 +CBY H36A C36 H36B 109.332 1.58 +CBY C7 C37 C38 115.438 2.39 +CBY C7 C37 H37 108.418 1.50 +CBY C7 C37 H37A 108.418 1.50 +CBY C38 C37 H37 108.462 1.50 +CBY C38 C37 H37A 108.462 1.50 +CBY H37 C37 H37A 107.490 1.50 +CBY C37 C38 N40 116.762 3.00 +CBY C37 C38 O39 121.175 2.80 +CBY N40 C38 O39 122.063 1.50 +CBY C38 N40 HN40 119.975 1.50 +CBY C38 N40 HN4B 119.975 1.50 +CBY HN40 N40 HN4B 120.050 3.00 +CBY C7 C6 N22 112.181 1.50 +CBY C7 C6 C5 124.721 3.00 +CBY N22 C6 C5 123.098 1.50 +CBY C9 N22 C6 108.742 1.50 +CBY C6 C5 C35 118.925 1.50 +CBY C6 C5 C4 122.150 3.00 +CBY C35 C5 C4 118.925 1.50 +CBY C5 C35 H35 109.470 1.50 +CBY C5 C35 H35A 109.470 1.50 +CBY C5 C35 H35B 109.470 1.50 +CBY H35 C35 H35A 109.470 1.50 +CBY H35 C35 H35B 109.470 1.50 +CBY H35A C35 H35B 109.470 1.50 +CBY C5 C4 C3 124.518 3.00 +CBY C5 C4 N21 123.194 3.00 +CBY C3 C4 N21 112.289 2.95 +CBY C4 C3 C30 111.549 3.00 +CBY C4 C3 C2 103.889 3.00 +CBY C4 C3 H3 111.033 3.00 +CBY C30 C3 C2 118.950 1.50 +CBY C30 C3 H3 109.515 1.50 +CBY C2 C3 H3 108.277 1.50 +CBY C3 C30 C31 114.209 3.00 +CBY C3 C30 H30 108.813 1.50 +CBY C3 C30 H30A 108.813 1.50 +CBY C31 C30 H30 108.703 1.50 +CBY C31 C30 H30A 108.703 1.50 +CBY H30 C30 H30A 107.711 1.50 +CBY C30 C31 C32 113.468 3.00 +CBY C30 C31 H31 108.869 1.50 +CBY C30 C31 H31A 108.869 1.50 +CBY C32 C31 H31 108.867 1.50 +CBY C32 C31 H31A 108.867 1.50 +CBY H31 C31 H31A 107.930 1.50 +CBY C31 C32 N33 117.063 2.62 +CBY C31 C32 O34 120.408 1.50 +CBY N33 C32 O34 122.527 1.50 +CBY C32 N33 HN33 119.917 2.87 +CBY C32 N33 HN3A 119.917 2.87 +CBY HN33 N33 HN3A 120.165 3.00 +CBY C3 C2 C25 114.132 1.50 +CBY C3 C2 C1 104.595 3.00 +CBY C3 C2 C26 107.144 1.50 +CBY C25 C2 C1 113.530 3.00 +CBY C25 C2 C26 110.191 1.50 +CBY C1 C2 C26 113.530 3.00 +CBY C2 C25 H25 109.469 1.50 +CBY C2 C25 H25A 109.469 1.50 +CBY C2 C25 H25B 109.469 1.50 +CBY H25 C25 H25A 109.332 1.58 +CBY H25 C25 H25B 109.332 1.58 +CBY H25A C25 H25B 109.332 1.58 +CBY C19 C1 C2 114.334 3.00 +CBY C19 C1 C20 111.229 3.00 +CBY C19 C1 N21 108.813 3.00 +CBY C2 C1 C20 113.530 3.00 +CBY C2 C1 N21 104.755 3.00 +CBY C20 C1 N21 110.055 3.00 +CBY C1 C20 H20 109.484 1.50 +CBY C1 C20 H20A 109.484 1.50 +CBY C1 C20 H20B 109.484 1.50 +CBY H20 C20 H20A 109.496 2.13 +CBY H20 C20 H20B 109.496 2.13 +CBY H20A C20 H20B 109.496 2.13 +CBY C4 N21 C1 108.128 3.00 +CBY C2 C26 C27 115.051 1.50 +CBY C2 C26 H26 108.507 1.50 +CBY C2 C26 H26A 108.507 1.50 +CBY C27 C26 H26 108.462 1.50 +CBY C27 C26 H26A 108.462 1.50 +CBY H26 C26 H26A 107.490 1.50 +CBY C26 C27 O28 121.175 2.80 +CBY C26 C27 N29 116.762 3.00 +CBY O28 C27 N29 122.063 1.50 +CBY C27 N29 HN29 119.975 1.50 +CBY C27 N29 HN2A 119.975 1.50 +CBY HN29 N29 HN2A 120.050 3.00 +CBY N59 C71 C72 112.555 3.00 +CBY N59 C71 H67 108.796 1.50 +CBY N59 C71 H68 108.796 1.50 +CBY C72 C71 H67 109.532 1.50 +CBY C72 C71 H68 109.532 1.50 +CBY H67 C71 H68 108.043 1.50 +CBY C71 C72 C73 111.020 1.50 +CBY C71 C72 O8 111.464 1.50 +CBY C71 C72 H69 107.110 2.34 +CBY C73 C72 O8 110.908 3.00 +CBY C73 C72 H69 108.728 2.61 +CBY O8 C72 H69 108.131 2.56 +CBY C72 C73 H70 109.673 1.50 +CBY C72 C73 H71 109.673 1.50 +CBY C72 C73 H72 109.673 1.50 +CBY H70 C73 H71 109.425 1.50 +CBY H70 C73 H72 109.425 1.50 +CBY H71 C73 H72 109.425 1.50 +CBY C72 O8 H73 108.596 3.00 +CBY N24 CO N23 90.06 6.12 +CBY N24 CO N22 180.0 9.02 +CBY N24 CO N21 90.06 6.12 +CBY N23 CO N22 90.06 6.12 +CBY N23 CO N21 180.0 9.02 +CBY N22 CO N21 90.06 6.12 loop_ _chem_comp_tor.comp_id @@ -909,83 +916,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CBY sp2_sp2_7 C56 C57 N59 C71 180.000 5.0 2 -CBY sp2_sp2_10 O58 C57 N59 HN59 180.000 5.0 2 -CBY sp2_sp3_38 C57 N59 C71 C72 120.000 20.0 6 -CBY sp2_sp2_11 C60 C61 N62 HN62 180.000 5.0 2 -CBY sp2_sp2_14 O63 C61 N62 HN6A 180.000 5.0 2 -CBY sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -CBY sp2_sp2_15 C14 C15 C16 C17 180.000 5.0 2 -CBY sp2_sp2_18 C53 C15 C16 N24 180.000 5.0 2 -CBY sp2_sp3_61 C16 C15 C53 H53 0.000 20.0 6 -CBY sp2_sp2_19 C13 C14 C15 C16 180.000 5.0 2 -CBY sp2_sp2_22 N23 C14 C15 C53 180.000 5.0 2 -CBY sp2_sp3_5 C15 C14 C13 C48 -60.000 20.0 6 -CBY sp2_sp2_23 C13 C14 N23 C11 0.000 5.0 1 -CBY sp3_sp3_100 C14 C13 C48 C49 180.000 10.0 3 -CBY sp3_sp3_5 C46 C12 C13 C48 -60.000 10.0 3 -CBY sp3_sp3_109 C13 C48 C49 C50 180.000 10.0 3 -CBY sp2_sp3_44 N59 C57 C56 C55 120.000 20.0 6 -CBY sp2_sp3_68 N52 C50 C49 C48 120.000 20.0 6 -CBY sp2_sp2_25 C49 C50 N52 HN52 180.000 5.0 2 -CBY sp2_sp2_28 O51 C50 N52 HN5B 180.000 5.0 2 -CBY sp3_sp3_124 C47 C12 C46 H46 -60.000 10.0 3 -CBY sp3_sp3_133 C46 C12 C47 H47 -60.000 10.0 3 -CBY sp2_sp3_12 C10 C11 C12 C46 60.000 20.0 6 -CBY sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 -CBY sp2_sp2_29 C9 C10 C11 C12 180.000 5.0 2 -CBY sp2_sp2_32 H311 C10 C11 N23 180.000 5.0 2 -CBY sp2_sp2_33 C11 C10 C9 C8 180.000 5.0 2 -CBY sp2_sp2_36 H311 C10 C9 N22 180.000 5.0 2 -CBY sp2_sp3_29 C10 C9 C8 C41 -60.000 20.0 6 -CBY sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 -CBY sp3_sp3_136 C42 C41 C8 C9 180.000 10.0 3 -CBY sp3_sp3_50 C36 C7 C8 C41 -60.000 10.0 3 -CBY sp3_sp3_145 C8 C41 C42 C43 180.000 10.0 3 -CBY sp2_sp3_74 N45 C43 C42 C41 120.000 20.0 6 -CBY sp2_sp2_39 C42 C43 N45 HN45 180.000 5.0 2 -CBY sp2_sp2_42 O44 C43 N45 HN4A 180.000 5.0 2 -CBY sp3_sp3_155 H36 C36 C7 C37 -60.000 10.0 3 -CBY sp3_sp3_164 C38 C37 C7 C36 -60.000 10.0 3 -CBY sp2_sp3_35 C5 C6 C7 C36 -60.000 20.0 6 -CBY sp2_sp3_80 N40 C38 C37 C7 120.000 20.0 6 -CBY sp3_sp3_55 C17 C55 C56 C57 180.000 10.0 3 -CBY sp2_sp2_43 C37 C38 N40 HN40 180.000 5.0 2 -CBY sp2_sp2_46 O39 C38 N40 HN4B 180.000 5.0 2 -CBY sp2_sp2_5 C7 C6 N22 C9 0.000 5.0 1 -CBY sp2_sp2_47 C4 C5 C6 C7 180.000 5.0 2 -CBY sp2_sp2_50 C35 C5 C6 N22 180.000 5.0 2 -CBY sp2_sp3_85 C6 C5 C35 H35 0.000 20.0 6 -CBY sp2_sp2_51 C3 C4 C5 C6 180.000 5.0 2 -CBY sp2_sp2_54 N21 C4 C5 C35 180.000 5.0 2 -CBY sp2_sp3_20 C5 C4 C3 C30 -60.000 20.0 6 -CBY sp2_sp2_55 C3 C4 N21 C1 0.000 5.0 1 -CBY sp3_sp3_172 C4 C3 C30 C31 180.000 10.0 3 -CBY sp3_sp3_32 C25 C2 C3 C30 -60.000 10.0 3 -CBY sp3_sp3_181 C3 C30 C31 C32 180.000 10.0 3 -CBY sp3_sp3_64 C54 C17 C55 C56 180.000 10.0 3 -CBY sp2_sp3_92 N33 C32 C31 C30 120.000 20.0 6 -CBY sp2_sp2_57 C31 C32 N33 HN33 180.000 5.0 2 -CBY sp2_sp2_60 O34 C32 N33 HN3A 180.000 5.0 2 -CBY sp3_sp3_196 C26 C2 C25 H25 -60.000 10.0 3 -CBY sp3_sp3_44 C20 C1 C2 C25 -60.000 10.0 3 -CBY sp3_sp3_202 C25 C2 C26 C27 60.000 10.0 3 -CBY sp3_sp3_208 C19 C1 C20 H20 180.000 10.0 3 -CBY sp2_sp3_24 C4 N21 C1 C20 -120.000 20.0 6 -CBY sp2_sp3_98 O28 C27 C26 C2 120.000 20.0 6 -CBY sp2_sp3_53 C15 C16 C17 C55 -60.000 20.0 6 -CBY sp3_sp3_73 C55 C17 C54 H54 180.000 10.0 3 -CBY sp3_sp3_14 C55 C17 C18 C60 60.000 10.0 3 -CBY sp2_sp2_61 C26 C27 N29 HN29 180.000 5.0 2 -CBY sp2_sp2_64 O28 C27 N29 HN2A 180.000 5.0 2 -CBY sp3_sp3_217 N59 C71 C72 C73 180.000 10.0 3 -CBY sp3_sp3_226 C71 C72 C73 H70 180.000 10.0 3 -CBY sp3_sp3_235 C71 C72 O8 H73 180.000 10.0 3 -CBY sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -CBY sp3_sp3_82 C17 C18 C60 C61 180.000 10.0 3 -CBY sp2_sp3_13 C16 N24 C19 C18 0.000 20.0 6 -CBY sp3_sp3_94 C20 C1 C19 C18 60.000 10.0 3 -CBY sp2_sp3_56 N62 C61 C60 C18 120.000 20.0 6 +CBY sp2_sp2_1 O58 C57 N59 C71 0.000 5.0 2 +CBY sp2_sp3_1 C57 N59 C71 C72 120.000 20.0 6 +CBY sp2_sp2_2 C60 C61 N62 HN62 180.000 5.0 2 +CBY sp2_sp2_3 C15 C16 N24 C19 180.000 5.0 1 +CBY sp2_sp2_4 C53 C15 C16 C17 0.000 5.0 2 +CBY sp2_sp3_2 C16 C15 C53 H53 0.000 20.0 6 +CBY sp2_sp2_5 C13 C14 C15 C53 0.000 5.0 2 +CBY sp2_sp3_3 C15 C14 C13 C48 -60.000 20.0 6 +CBY sp2_sp2_6 C15 C14 N23 C11 180.000 5.0 1 +CBY sp3_sp3_1 C14 C13 C48 C49 180.000 10.0 3 +CBY sp3_sp3_2 C46 C12 C13 C48 -60.000 10.0 3 +CBY sp3_sp3_3 C13 C48 C49 C50 180.000 10.0 3 +CBY sp2_sp3_4 N59 C57 C56 C55 120.000 20.0 6 +CBY sp2_sp3_5 N52 C50 C49 C48 120.000 20.0 6 +CBY sp2_sp2_7 C49 C50 N52 HN52 180.000 5.0 2 +CBY sp3_sp3_4 C47 C12 C46 H46 -60.000 10.0 3 +CBY sp3_sp3_5 C46 C12 C47 H47 -60.000 10.0 3 +CBY sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 +CBY sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +CBY sp2_sp2_9 C9 C10 C11 C12 180.000 5.0 2 +CBY sp2_sp2_10 C11 C10 C9 C8 180.000 5.0 2 +CBY sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +CBY sp2_sp2_11 C10 C9 N22 C6 180.000 5.0 1 +CBY sp3_sp3_6 C42 C41 C8 C9 180.000 10.0 3 +CBY sp3_sp3_7 C36 C7 C8 C41 -60.000 10.0 3 +CBY sp3_sp3_8 C8 C41 C42 C43 180.000 10.0 3 +CBY sp2_sp3_8 N45 C43 C42 C41 120.000 20.0 6 +CBY sp2_sp2_12 C42 C43 N45 HN45 180.000 5.0 2 +CBY sp3_sp3_9 H36 C36 C7 C37 -60.000 10.0 3 +CBY sp3_sp3_10 C38 C37 C7 C36 -60.000 10.0 3 +CBY sp2_sp3_9 C5 C6 C7 C36 -60.000 20.0 6 +CBY sp2_sp3_10 N40 C38 C37 C7 120.000 20.0 6 +CBY sp3_sp3_11 C17 C55 C56 C57 180.000 10.0 3 +CBY sp2_sp2_13 C37 C38 N40 HN40 180.000 5.0 2 +CBY sp2_sp2_14 C5 C6 N22 C9 180.000 5.0 1 +CBY sp2_sp2_15 C35 C5 C6 C7 0.000 5.0 2 +CBY sp2_sp3_11 C6 C5 C35 H35 0.000 20.0 6 +CBY sp2_sp2_16 C3 C4 C5 C35 0.000 5.0 2 +CBY sp2_sp3_12 C5 C4 C3 C30 -60.000 20.0 6 +CBY sp2_sp2_17 C5 C4 N21 C1 180.000 5.0 1 +CBY sp3_sp3_12 C4 C3 C30 C31 180.000 10.0 3 +CBY sp3_sp3_13 C25 C2 C3 C30 -60.000 10.0 3 +CBY sp3_sp3_14 C3 C30 C31 C32 180.000 10.0 3 +CBY sp3_sp3_15 C54 C17 C55 C56 180.000 10.0 3 +CBY sp2_sp3_13 N33 C32 C31 C30 120.000 20.0 6 +CBY sp2_sp2_18 C31 C32 N33 HN33 180.000 5.0 2 +CBY sp3_sp3_16 C26 C2 C25 H25 -60.000 10.0 3 +CBY sp3_sp3_17 C20 C1 C2 C25 -60.000 10.0 3 +CBY sp3_sp3_18 C25 C2 C26 C27 60.000 10.0 3 +CBY sp3_sp3_19 C19 C1 C20 H20 180.000 10.0 3 +CBY sp2_sp3_14 C4 N21 C1 C20 -120.000 20.0 6 +CBY sp2_sp3_15 O28 C27 C26 C2 120.000 20.0 6 +CBY sp2_sp3_16 C15 C16 C17 C55 -60.000 20.0 6 +CBY sp3_sp3_20 C55 C17 C54 H54 180.000 10.0 3 +CBY sp3_sp3_21 C55 C17 C18 C60 60.000 10.0 3 +CBY sp2_sp2_19 C26 C27 N29 HN29 180.000 5.0 2 +CBY sp3_sp3_22 N59 C71 C72 C73 180.000 10.0 3 +CBY sp3_sp3_23 C71 C72 C73 H70 180.000 10.0 3 +CBY sp3_sp3_24 C71 C72 O8 H73 180.000 10.0 3 +CBY sp3_sp3_25 C60 C18 C19 N24 180.000 10.0 3 +CBY sp3_sp3_26 C17 C18 C60 C61 180.000 10.0 3 +CBY sp2_sp3_17 C16 N24 C19 C18 0.000 20.0 6 +CBY sp3_sp3_27 C20 C1 C19 C18 60.000 10.0 3 +CBY sp2_sp3_18 N62 C61 C60 C18 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -999,19 +993,35 @@ CBY chir_1 C17 C16 C18 C55 negative CBY chir_2 C18 C19 C17 C60 negative CBY chir_3 C19 N24 C1 C18 negative CBY chir_4 C13 C14 C12 C48 positive -CBY chir_5 C8 C9 C7 C41 positive -CBY chir_6 C7 C6 C8 C37 positive -CBY chir_7 C3 C4 C2 C30 positive -CBY chir_8 C2 C1 C3 C26 positive -CBY chir_9 C1 N21 C19 C2 negative -CBY chir_10 C72 O8 C71 C73 negative -CBY chir_11 C12 C11 C13 C46 both +CBY chir_5 C12 C11 C13 C46 both +CBY chir_6 C8 C9 C7 C41 positive +CBY chir_7 C7 C6 C8 C37 positive +CBY chir_8 C3 C4 C2 C30 positive +CBY chir_9 C2 C1 C3 C26 positive +CBY chir_10 C1 N21 C19 C2 negative +CBY chir_11 C72 O8 C71 C73 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CBY plan-24 CO 0.060 +CBY plan-24 N24 0.060 +CBY plan-24 C19 0.060 +CBY plan-24 C16 0.060 +CBY plan-25 CO 0.060 +CBY plan-25 N23 0.060 +CBY plan-25 C14 0.060 +CBY plan-25 C11 0.060 +CBY plan-26 CO 0.060 +CBY plan-26 N22 0.060 +CBY plan-26 C9 0.060 +CBY plan-26 C6 0.060 +CBY plan-27 CO 0.060 +CBY plan-27 N21 0.060 +CBY plan-27 C4 0.060 +CBY plan-27 C1 0.060 CBY plan-1 C57 0.020 CBY plan-1 C71 0.020 CBY plan-1 HN59 0.020 @@ -1136,14 +1146,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CBY acedrg 290 "dictionary generator" -CBY acedrg_database 12 "data source" -CBY rdkit 2019.09.1 "Chemoinformatics tool" -CBY servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CBY servalcat 0.4.62 'optimization tool' +CBY acedrg 311 'dictionary generator' +CBY 'acedrg_database' 12 'data source' +CBY rdkit 2019.09.1 'Chemoinformatics tool' +CBY servalcat 0.4.93 'optimization tool' +CBY metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CCH.cif b/c/CCH.cif index bb2396504b..6514133252 100644 --- a/c/CCH.cif +++ b/c/CCH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CCH CCH "[7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON" NON-POLYMER 70 42 . data_comp_CCH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CCH FE FE FE FE 2.00 -5.570 57.092 20.956 -CCH NA NA N NRD5 -1 -6.370 56.114 22.631 -CCH NB NB N NRD5 0 -6.568 58.845 21.533 -CCH NC NC N NRD5 -1 -4.870 58.046 19.219 -CCH ND ND N NRD5 0 -4.642 55.310 20.343 -CCH C1A C1A C CR5 0 -6.244 54.793 22.913 -CCH CHA CHA C C1 0 -5.593 53.879 22.067 -CCH C4D C4D C CR5 0 -4.805 54.094 20.922 -CCH C1B C1B C CR5 0 -7.236 59.053 22.696 -CCH CHB CHB C C1 0 -7.346 58.066 23.693 -CCH C4A C4A C CR5 0 -7.027 56.695 23.669 -CCH C1C C1C C CR5 0 -5.166 59.303 18.816 -CCH CHC CHC C C1 0 -6.066 60.140 19.500 -CCH C4B C4B C CR5 0 -6.670 60.004 20.774 -CCH C1D C1D C CR5 0 -3.806 55.151 19.285 -CCH CHD CHD C C1 0 -3.430 56.212 18.441 -CCH C4C C4C C CR5 0 -3.940 57.532 18.323 -CCH C2A C2A C CR5 0 -6.825 54.542 24.143 -CCH CAA CAA C CH2 0 -6.898 53.210 24.847 -CCH C3A C3A C CR5 0 -7.320 55.729 24.604 -CCH CMA CMA C CH3 0 -8.037 55.909 25.918 -CCH CBA CBA C CH2 0 -5.695 52.911 25.738 -CCH CGA CGA C C 0 -5.782 51.591 26.500 -CCH O1A O1A O OC -1 -6.427 51.574 27.569 -CCH O2A O2A O O 0 -5.203 50.596 26.016 -CCH C2B C2B C CR5 0 -7.781 60.338 22.696 -CCH CMB CMB C CH3 0 -8.602 60.977 23.784 -CCH C3B C3B C CR5 0 -7.409 60.961 21.467 -CCH CAB CAB C C1 0 -7.750 62.301 21.019 -CCH OBB OBB O O 0 -8.495 63.087 21.568 -CCH C2C C2C C CR5 0 -4.439 59.613 17.668 -CCH CMC CMC C CH3 0 -4.462 60.924 16.930 -CCH C3C C3C C CR5 0 -3.631 58.487 17.355 -CCH CAC CAC C C1 0 -2.696 58.262 16.216 -CCH CBC CBC C C2 0 -2.604 58.776 15.009 -CCH C2D C2D C CR5 0 -3.448 53.826 19.193 -CCH CMD CMD C CH3 0 -2.547 53.196 18.161 -CCH C3D C3D C CR5 0 -4.070 53.161 20.214 -CCH CAD CAD C CH2 0 -3.965 51.688 20.519 -CCH CBD CBD C CH2 0 -2.849 51.331 21.496 -CCH CGD CGD C C 0 -2.821 49.865 21.920 -CCH O1D O1D O OC -1 -3.375 49.556 22.996 -CCH O2D O2D O O 0 -2.247 49.049 21.169 -CCH HHA HHA H H 0 -5.654 52.976 22.341 -CCH HHB HHB H H 0 -7.748 58.362 24.496 -CCH HHC HHC H H 0 -6.264 60.955 19.063 -CCH HHD HHD H H 0 -2.765 55.995 17.805 -CCH HAA1 HAA1 H H 0 -6.978 52.493 24.180 -CCH HAA2 HAA2 H H 0 -7.713 53.164 25.392 -CCH HMA1 HMA1 H H 0 -8.736 55.240 26.005 -CCH HMA2 HMA2 H H 0 -8.440 56.789 25.967 -CCH HMA3 HMA3 H H 0 -7.405 55.807 26.648 -CCH HBA1 HBA1 H H 0 -5.595 53.642 26.390 -CCH HBA2 HBA2 H H 0 -4.883 52.898 25.181 -CCH HMB1 HMB1 H H 0 -8.339 61.904 23.892 -CCH HMB2 HMB2 H H 0 -8.464 60.516 24.625 -CCH HMB3 HMB3 H H 0 -9.543 60.936 23.546 -CCH HAB HAB H H 0 -7.374 62.585 20.205 -CCH HMC1 HMC1 H H 0 -3.619 61.057 16.469 -CCH HMC2 HMC2 H H 0 -4.595 61.654 17.554 -CCH HMC3 HMC3 H H 0 -5.186 60.919 16.282 -CCH HAC HAC H H 0 -2.075 57.561 16.338 -CCH HBC1 HBC1 H H 0 -1.929 58.476 14.423 -CCH HBC2 HBC2 H H 0 -3.200 59.450 14.732 -CCH HMD1 HMD1 H H 0 -2.004 52.504 18.571 -CCH HMD2 HMD2 H H 0 -1.957 53.863 17.778 -CCH HMD3 HMD3 H H 0 -3.086 52.803 17.455 -CCH HAD1 HAD1 H H 0 -3.827 51.185 19.687 -CCH HAD2 HAD2 H H 0 -4.818 51.370 20.889 -CCH HBD1 HBD1 H H 0 -2.944 51.888 22.303 -CCH HBD2 HBD2 H H 0 -1.983 51.553 21.083 +CCH FE FE FE FE 2.00 -5.680 57.015 20.868 +CCH NA NA N NRD5 -1 -6.405 56.039 22.594 +CCH NB NB N NRD5 1 -6.581 58.796 21.521 +CCH NC NC N NRD5 -1 -4.863 58.021 19.192 +CCH ND ND N NRD5 1 -4.692 55.248 20.282 +CCH C1A C1A C CR5 0 -6.210 54.734 22.910 +CCH CHA CHA C C1 0 -5.437 53.854 22.135 +CCH C4D C4D C CR5 0 -4.738 54.058 20.933 +CCH C1B C1B C CR5 0 -7.329 58.969 22.641 +CCH CHB CHB C C1 0 -7.594 57.928 23.551 +CCH C4A C4A C CR5 0 -7.192 56.579 23.562 +CCH C1C C1C C CR5 0 -5.042 59.324 18.872 +CCH CHC CHC C C1 0 -5.824 60.204 19.643 +CCH C4B C4B C CR5 0 -6.526 60.019 20.861 +CCH C1D C1D C CR5 0 -3.930 55.072 19.170 +CCH CHD CHD C C1 0 -3.660 56.099 18.247 +CCH C4C C4C C CR5 0 -4.038 57.467 18.220 +CCH C2A C2A C CR5 0 -6.887 54.450 24.082 +CCH CAA CAA C CH2 0 -6.931 53.118 24.789 +CCH C3A C3A C CR5 0 -7.498 55.604 24.484 +CCH CMA CMA C CH3 0 -8.339 55.750 25.728 +CCH CBA CBA C CH2 0 -5.786 52.898 25.774 +CCH CGA CGA C C 0 -5.778 51.524 26.440 +CCH O1A O1A O OC -1 -6.496 51.358 27.448 +CCH O2A O2A O O 0 -5.055 50.636 25.942 +CCH C2B C2B C CR5 0 -7.755 60.296 22.718 +CCH CMB CMB C CH3 0 -8.605 60.917 23.795 +CCH C3B C3B C CR5 0 -7.248 60.976 21.570 +CCH CAB CAB C C1 0 -7.432 62.376 21.223 +CCH OBB OBB O O 0 -8.110 63.193 21.811 +CCH C2C C2C C CR5 0 -4.336 59.623 17.706 +CCH CMC CMC C CH3 0 -4.270 60.962 17.023 +CCH C3C C3C C CR5 0 -3.705 58.428 17.264 +CCH CAC CAC C C1 0 -2.811 58.179 16.092 +CCH CBC CBC C C2 0 -2.532 58.836 14.986 +CCH C2D C2D C CR5 0 -3.490 53.769 19.128 +CCH CMD CMD C CH3 0 -2.621 53.139 18.068 +CCH C3D C3D C CR5 0 -4.000 53.129 20.223 +CCH CAD CAD C CH2 0 -3.787 51.684 20.599 +CCH CBD CBD C CH2 0 -2.606 51.454 21.537 +CCH CGD CGD C C 0 -2.438 50.011 22.003 +CCH O1D O1D O OC -1 -2.925 49.691 23.108 +CCH O2D O2D O O 0 -1.822 49.222 21.256 +CCH HHA HHA H H 0 -5.365 52.979 22.488 +CCH HHB HHB H H 0 -8.140 58.178 24.280 +CCH HHC HHC H H 0 -5.918 61.071 19.280 +CCH HHD HHD H H 0 -3.154 55.825 17.497 +CCH HAA1 HAA1 H H 0 -6.913 52.396 24.124 +CCH HAA2 HAA2 H H 0 -7.782 53.022 25.269 +CCH HMA1 HMA1 H H 0 -8.957 55.005 25.798 +CCH HMA2 HMA2 H H 0 -8.849 56.573 25.697 +CCH HMA3 HMA3 H H 0 -7.762 55.762 26.509 +CCH HBA1 HBA1 H H 0 -5.836 53.586 26.477 +CCH HBA2 HBA2 H H 0 -4.932 53.021 25.300 +CCH HMB1 HMB1 H H 0 -8.279 61.808 23.998 +CCH HMB2 HMB2 H H 0 -8.568 60.383 24.603 +CCH HMB3 HMB3 H H 0 -9.526 60.973 23.490 +CCH HAB HAB H H 0 -6.971 62.689 20.465 +CCH HMC1 HMC1 H H 0 -3.406 61.069 16.595 +CCH HMC2 HMC2 H H 0 -4.383 61.675 17.671 +CCH HMC3 HMC3 H H 0 -4.970 61.021 16.353 +CCH HAC HAC H H 0 -2.298 57.388 16.143 +CCH HBC1 HBC1 H H 0 -1.886 58.494 14.390 +CCH HBC2 HBC2 H H 0 -2.995 59.628 14.770 +CCH HMD1 HMD1 H H 0 -2.061 52.451 18.461 +CCH HMD2 HMD2 H H 0 -2.047 53.810 17.667 +CCH HMD3 HMD3 H H 0 -3.181 52.744 17.381 +CCH HAD1 HAD1 H H 0 -3.655 51.146 19.789 +CCH HAD2 HAD2 H H 0 -4.600 51.336 21.027 +CCH HBD1 HBD1 H H 0 -2.715 52.028 22.330 +CCH HBD2 HBD2 H H 0 -1.780 51.734 21.080 loop_ _chem_comp_tree.comp_id @@ -264,10 +263,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CCH FE NA SING n 2.04 0.09 2.04 0.09 -CCH FE NB SING n 2.04 0.09 2.04 0.09 -CCH FE NC SING n 2.04 0.09 2.04 0.09 -CCH FE ND SING n 2.04 0.09 2.04 0.09 +CCH FE NA SINGLE n 2.04 0.09 2.04 0.09 +CCH FE NB SINGLE n 2.04 0.09 2.04 0.09 +CCH FE NC SINGLE n 2.04 0.09 2.04 0.09 +CCH FE ND SINGLE n 2.04 0.09 2.04 0.09 CCH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 CCH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 CCH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 @@ -350,139 +349,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CCH C1A NA C4A 105.249 3.00 -CCH C1B NB C4B 105.796 3.00 -CCH C1C NC C4C 105.796 3.00 -CCH C4D ND C1D 105.249 3.00 -CCH NA C1A CHA 122.751 3.00 -CCH NA C1A C2A 108.743 1.50 -CCH CHA C1A C2A 128.506 3.00 -CCH C1A CHA C4D 124.237 3.00 -CCH C1A CHA HHA 117.882 3.00 -CCH C4D CHA HHA 117.882 3.00 -CCH ND C4D CHA 122.751 3.00 -CCH ND C4D C3D 108.743 1.50 -CCH CHA C4D C3D 128.506 3.00 -CCH NB C1B CHB 122.477 3.00 -CCH NB C1B C2B 109.291 1.50 -CCH CHB C1B C2B 128.232 3.00 -CCH C1B CHB C4A 124.237 3.00 -CCH C1B CHB HHB 117.882 3.00 -CCH C4A CHB HHB 117.882 3.00 -CCH NA C4A CHB 122.751 3.00 -CCH NA C4A C3A 108.743 1.50 -CCH CHB C4A C3A 128.506 3.00 -CCH NC C1C CHC 122.477 3.00 -CCH NC C1C C2C 109.291 1.50 -CCH CHC C1C C2C 128.232 3.00 -CCH C1C CHC C4B 124.237 3.00 -CCH C1C CHC HHC 117.882 3.00 -CCH C4B CHC HHC 117.882 3.00 -CCH NB C4B CHC 121.757 3.00 -CCH NB C4B C3B 109.294 2.29 -CCH CHC C4B C3B 128.949 3.00 -CCH ND C1D CHD 122.751 3.00 -CCH ND C1D C2D 108.743 1.50 -CCH CHD C1D C2D 128.506 3.00 -CCH C1D CHD C4C 124.237 3.00 -CCH C1D CHD HHD 117.882 3.00 -CCH C4C CHD HHD 117.882 3.00 -CCH NC C4C CHD 121.757 3.00 -CCH NC C4C C3C 109.294 2.29 -CCH CHD C4C C3C 128.949 3.00 -CCH C1A C2A CAA 125.377 3.00 -CCH C1A C2A C3A 108.632 3.00 -CCH CAA C2A C3A 125.990 1.50 -CCH C2A CAA CBA 113.932 3.00 -CCH C2A CAA HAA1 109.001 1.50 -CCH C2A CAA HAA2 109.001 1.50 -CCH CBA CAA HAA1 108.631 1.50 -CCH CBA CAA HAA2 108.631 1.50 -CCH HAA1 CAA HAA2 107.419 2.31 -CCH C4A C3A C2A 108.632 3.00 -CCH C4A C3A CMA 126.624 1.50 -CCH C2A C3A CMA 124.744 3.00 -CCH C3A CMA HMA1 109.572 1.50 -CCH C3A CMA HMA2 109.572 1.50 -CCH C3A CMA HMA3 109.572 1.50 -CCH HMA1 CMA HMA2 109.322 1.87 -CCH HMA1 CMA HMA3 109.322 1.87 -CCH HMA2 CMA HMA3 109.322 1.87 -CCH CAA CBA CGA 114.716 3.00 -CCH CAA CBA HBA1 108.790 1.50 -CCH CAA CBA HBA2 108.790 1.50 -CCH CGA CBA HBA1 108.586 1.50 -CCH CGA CBA HBA2 108.586 1.50 -CCH HBA1 CBA HBA2 107.505 1.50 -CCH CBA CGA O1A 117.968 3.00 -CCH CBA CGA O2A 117.968 3.00 -CCH O1A CGA O2A 124.063 1.82 -CCH C1B C2B CMB 126.778 1.50 -CCH C1B C2B C3B 108.186 3.00 -CCH CMB C2B C3B 125.036 3.00 -CCH C2B CMB HMB1 109.572 1.50 -CCH C2B CMB HMB2 109.572 1.50 -CCH C2B CMB HMB3 109.572 1.50 -CCH HMB1 CMB HMB2 109.322 1.87 -CCH HMB1 CMB HMB3 109.322 1.87 -CCH HMB2 CMB HMB3 109.322 1.87 -CCH C4B C3B C2B 107.432 3.00 -CCH C4B C3B CAB 128.419 3.00 -CCH C2B C3B CAB 124.148 3.00 -CCH C3B CAB OBB 125.241 2.01 -CCH C3B CAB HAB 117.196 1.50 -CCH OBB CAB HAB 117.560 1.50 -CCH C1C C2C CMC 126.778 1.50 -CCH C1C C2C C3C 108.186 3.00 -CCH CMC C2C C3C 125.036 3.00 -CCH C2C CMC HMC1 109.572 1.50 -CCH C2C CMC HMC2 109.572 1.50 -CCH C2C CMC HMC3 109.572 1.50 -CCH HMC1 CMC HMC2 109.322 1.87 -CCH HMC1 CMC HMC3 109.322 1.87 -CCH HMC2 CMC HMC3 109.322 1.87 -CCH C4C C3C C2C 107.432 3.00 -CCH C4C C3C CAC 126.798 3.00 -CCH C2C C3C CAC 125.770 3.00 -CCH C3C CAC CBC 127.109 3.00 -CCH C3C CAC HAC 116.019 1.61 -CCH CBC CAC HAC 116.872 2.59 -CCH CAC CBC HBC1 119.970 1.50 -CCH CAC CBC HBC2 119.970 1.50 -CCH HBC1 CBC HBC2 120.061 1.50 -CCH C1D C2D CMD 126.624 1.50 -CCH C1D C2D C3D 108.632 3.00 -CCH CMD C2D C3D 124.744 3.00 -CCH C2D CMD HMD1 109.572 1.50 -CCH C2D CMD HMD2 109.572 1.50 -CCH C2D CMD HMD3 109.572 1.50 -CCH HMD1 CMD HMD2 109.322 1.87 -CCH HMD1 CMD HMD3 109.322 1.87 -CCH HMD2 CMD HMD3 109.322 1.87 -CCH C4D C3D C2D 108.632 3.00 -CCH C4D C3D CAD 125.377 3.00 -CCH C2D C3D CAD 125.990 1.50 -CCH C3D CAD CBD 113.932 3.00 -CCH C3D CAD HAD1 109.001 1.50 -CCH C3D CAD HAD2 109.001 1.50 -CCH CBD CAD HAD1 108.631 1.50 -CCH CBD CAD HAD2 108.631 1.50 -CCH HAD1 CAD HAD2 107.419 2.31 -CCH CAD CBD CGD 114.716 3.00 -CCH CAD CBD HBD1 108.790 1.50 -CCH CAD CBD HBD2 108.790 1.50 -CCH CGD CBD HBD1 108.586 1.50 -CCH CGD CBD HBD2 108.586 1.50 -CCH HBD1 CBD HBD2 107.505 1.50 -CCH CBD CGD O1D 117.968 3.00 -CCH CBD CGD O2D 117.968 3.00 -CCH O1D CGD O2D 124.063 1.82 -CCH NC FE NA 180.0 5.0 -CCH NC FE ND 90.0 5.0 -CCH NC FE NB 90.0 5.0 -CCH NA FE ND 90.0 5.0 -CCH NA FE NB 90.0 5.0 -CCH ND FE NB 180.0 5.0 +CCH FE NA C1A 127.3755 5.0 +CCH FE NA C4A 127.3755 5.0 +CCH FE NB C1B 127.1020 5.0 +CCH FE NB C4B 127.1020 5.0 +CCH FE NC C1C 127.1020 5.0 +CCH FE NC C4C 127.1020 5.0 +CCH FE ND C4D 127.3755 5.0 +CCH FE ND C1D 127.3755 5.0 +CCH C1A NA C4A 105.249 3.00 +CCH C1B NB C4B 105.796 3.00 +CCH C1C NC C4C 105.796 3.00 +CCH C4D ND C1D 105.249 3.00 +CCH NA C1A CHA 122.751 3.00 +CCH NA C1A C2A 108.743 1.50 +CCH CHA C1A C2A 128.506 3.00 +CCH C1A CHA C4D 124.237 3.00 +CCH C1A CHA HHA 117.882 3.00 +CCH C4D CHA HHA 117.882 3.00 +CCH ND C4D CHA 122.751 3.00 +CCH ND C4D C3D 108.743 1.50 +CCH CHA C4D C3D 128.506 3.00 +CCH NB C1B CHB 122.477 3.00 +CCH NB C1B C2B 109.291 1.50 +CCH CHB C1B C2B 128.232 3.00 +CCH C1B CHB C4A 124.237 3.00 +CCH C1B CHB HHB 117.882 3.00 +CCH C4A CHB HHB 117.882 3.00 +CCH NA C4A CHB 122.751 3.00 +CCH NA C4A C3A 108.743 1.50 +CCH CHB C4A C3A 128.506 3.00 +CCH NC C1C CHC 122.477 3.00 +CCH NC C1C C2C 109.291 1.50 +CCH CHC C1C C2C 128.232 3.00 +CCH C1C CHC C4B 124.237 3.00 +CCH C1C CHC HHC 117.882 3.00 +CCH C4B CHC HHC 117.882 3.00 +CCH NB C4B CHC 121.757 3.00 +CCH NB C4B C3B 109.294 2.29 +CCH CHC C4B C3B 128.949 3.00 +CCH ND C1D CHD 122.751 3.00 +CCH ND C1D C2D 108.743 1.50 +CCH CHD C1D C2D 128.506 3.00 +CCH C1D CHD C4C 124.237 3.00 +CCH C1D CHD HHD 117.882 3.00 +CCH C4C CHD HHD 117.882 3.00 +CCH NC C4C CHD 121.757 3.00 +CCH NC C4C C3C 109.294 2.29 +CCH CHD C4C C3C 128.949 3.00 +CCH C1A C2A CAA 125.377 3.00 +CCH C1A C2A C3A 108.632 3.00 +CCH CAA C2A C3A 125.990 1.50 +CCH C2A CAA CBA 113.932 3.00 +CCH C2A CAA HAA1 109.001 1.50 +CCH C2A CAA HAA2 109.001 1.50 +CCH CBA CAA HAA1 108.631 1.50 +CCH CBA CAA HAA2 108.631 1.50 +CCH HAA1 CAA HAA2 107.419 2.31 +CCH C4A C3A C2A 108.632 3.00 +CCH C4A C3A CMA 126.624 1.50 +CCH C2A C3A CMA 124.744 3.00 +CCH C3A CMA HMA1 109.572 1.50 +CCH C3A CMA HMA2 109.572 1.50 +CCH C3A CMA HMA3 109.572 1.50 +CCH HMA1 CMA HMA2 109.322 1.87 +CCH HMA1 CMA HMA3 109.322 1.87 +CCH HMA2 CMA HMA3 109.322 1.87 +CCH CAA CBA CGA 114.716 3.00 +CCH CAA CBA HBA1 108.790 1.50 +CCH CAA CBA HBA2 108.790 1.50 +CCH CGA CBA HBA1 108.586 1.50 +CCH CGA CBA HBA2 108.586 1.50 +CCH HBA1 CBA HBA2 107.505 1.50 +CCH CBA CGA O1A 117.968 3.00 +CCH CBA CGA O2A 117.968 3.00 +CCH O1A CGA O2A 124.063 1.82 +CCH C1B C2B CMB 126.778 1.50 +CCH C1B C2B C3B 108.186 3.00 +CCH CMB C2B C3B 125.036 3.00 +CCH C2B CMB HMB1 109.572 1.50 +CCH C2B CMB HMB2 109.572 1.50 +CCH C2B CMB HMB3 109.572 1.50 +CCH HMB1 CMB HMB2 109.322 1.87 +CCH HMB1 CMB HMB3 109.322 1.87 +CCH HMB2 CMB HMB3 109.322 1.87 +CCH C4B C3B C2B 107.432 3.00 +CCH C4B C3B CAB 128.419 3.00 +CCH C2B C3B CAB 124.148 3.00 +CCH C3B CAB OBB 125.241 2.01 +CCH C3B CAB HAB 117.196 1.50 +CCH OBB CAB HAB 117.560 1.50 +CCH C1C C2C CMC 126.778 1.50 +CCH C1C C2C C3C 108.186 3.00 +CCH CMC C2C C3C 125.036 3.00 +CCH C2C CMC HMC1 109.572 1.50 +CCH C2C CMC HMC2 109.572 1.50 +CCH C2C CMC HMC3 109.572 1.50 +CCH HMC1 CMC HMC2 109.322 1.87 +CCH HMC1 CMC HMC3 109.322 1.87 +CCH HMC2 CMC HMC3 109.322 1.87 +CCH C4C C3C C2C 107.432 3.00 +CCH C4C C3C CAC 126.798 3.00 +CCH C2C C3C CAC 125.770 3.00 +CCH C3C CAC CBC 127.109 3.00 +CCH C3C CAC HAC 116.019 1.61 +CCH CBC CAC HAC 116.872 2.59 +CCH CAC CBC HBC1 119.970 1.50 +CCH CAC CBC HBC2 119.970 1.50 +CCH HBC1 CBC HBC2 120.061 1.50 +CCH C1D C2D CMD 126.624 1.50 +CCH C1D C2D C3D 108.632 3.00 +CCH CMD C2D C3D 124.744 3.00 +CCH C2D CMD HMD1 109.572 1.50 +CCH C2D CMD HMD2 109.572 1.50 +CCH C2D CMD HMD3 109.572 1.50 +CCH HMD1 CMD HMD2 109.322 1.87 +CCH HMD1 CMD HMD3 109.322 1.87 +CCH HMD2 CMD HMD3 109.322 1.87 +CCH C4D C3D C2D 108.632 3.00 +CCH C4D C3D CAD 125.377 3.00 +CCH C2D C3D CAD 125.990 1.50 +CCH C3D CAD CBD 113.932 3.00 +CCH C3D CAD HAD1 109.001 1.50 +CCH C3D CAD HAD2 109.001 1.50 +CCH CBD CAD HAD1 108.631 1.50 +CCH CBD CAD HAD2 108.631 1.50 +CCH HAD1 CAD HAD2 107.419 2.31 +CCH CAD CBD CGD 114.716 3.00 +CCH CAD CBD HBD1 108.790 1.50 +CCH CAD CBD HBD2 108.790 1.50 +CCH CGD CBD HBD1 108.586 1.50 +CCH CGD CBD HBD2 108.586 1.50 +CCH HBD1 CBD HBD2 107.505 1.50 +CCH CBD CGD O1D 117.968 3.00 +CCH CBD CGD O2D 117.968 3.00 +CCH O1D CGD O2D 124.063 1.82 +CCH NC FE NA 172.48 12.51 +CCH NC FE ND 89.77 6.92 +CCH NC FE NB 89.77 6.92 +CCH NA FE ND 89.77 6.92 +CCH NA FE NB 89.77 6.92 +CCH ND FE NB 172.48 12.51 loop_ _chem_comp_tor.comp_id @@ -494,76 +501,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CCH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -CCH const_57 C3A C4A NA C1A 0.000 0.0 1 -CCH sp2_sp2_81 C2C C1C CHC C4B 180.000 5.0 2 -CCH sp2_sp2_84 NC C1C CHC HHC 180.000 5.0 2 -CCH const_31 NC C1C C2C C3C 0.000 0.0 1 -CCH const_34 CHC C1C C2C CMC 0.000 0.0 1 -CCH sp2_sp2_85 C3B C4B CHC C1C 180.000 5.0 2 -CCH sp2_sp2_88 NB C4B CHC HHC 180.000 5.0 2 -CCH const_25 C2B C3B C4B NB 0.000 0.0 1 -CCH const_28 CAB C3B C4B CHC 0.000 0.0 1 -CCH sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 -CCH sp2_sp2_92 ND C1D CHD HHD 180.000 5.0 2 -CCH const_53 ND C1D C2D C3D 0.000 0.0 1 -CCH const_56 CHD C1D C2D CMD 0.000 0.0 1 -CCH sp2_sp2_93 C3C C4C CHD C1D 180.000 5.0 2 -CCH sp2_sp2_96 NC C4C CHD HHD 180.000 5.0 2 -CCH const_39 C2C C3C C4C NC 0.000 0.0 1 -CCH const_42 CAC C3C C4C CHD 0.000 0.0 1 -CCH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -CCH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -CCH const_10 CAA C2A C3A CMA 0.000 0.0 1 -CCH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -CCH sp2_sp3_7 C4A C3A CMA HMA1 150.000 20.0 6 -CCH const_59 C3B C4B NB C1B 0.000 0.0 1 -CCH const_15 C2B C1B NB C4B 0.000 0.0 1 -CCH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -CCH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -CCH const_21 C1B C2B C3B C4B 0.000 0.0 1 -CCH const_24 CMB C2B C3B CAB 0.000 0.0 1 -CCH sp2_sp2_97 C4B C3B CAB OBB 180.000 5.0 2 -CCH sp2_sp2_100 C2B C3B CAB HAB 180.000 5.0 2 -CCH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -CCH const_35 C1C C2C C3C C4C 0.000 0.0 1 -CCH const_38 CMC C2C C3C CAC 0.000 0.0 1 -CCH const_29 C2C C1C NC C4C 0.000 0.0 1 -CCH const_61 C3C C4C NC C1C 0.000 0.0 1 -CCH sp2_sp2_101 C4C C3C CAC CBC 180.000 5.0 2 -CCH sp2_sp2_104 C2C C3C CAC HAC 180.000 5.0 2 -CCH sp2_sp2_105 C3C CAC CBC HBC1 180.000 5.0 2 -CCH sp2_sp2_108 HAC CAC CBC HBC2 180.000 5.0 2 -CCH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -CCH const_49 C1D C2D C3D C4D 0.000 0.0 1 -CCH const_52 CMD C2D C3D CAD 0.000 0.0 1 -CCH sp2_sp3_38 C4D C3D CAD CBD -90.000 20.0 6 -CCH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -CCH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -CCH const_63 C2D C1D ND C4D 0.000 0.0 1 -CCH const_43 C3D C4D ND C1D 0.000 0.0 1 -CCH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -CCH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -CCH sp2_sp2_65 C2A C1A CHA C4D 180.000 5.0 2 -CCH sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 -CCH sp2_sp2_69 C3D C4D CHA C1A 180.000 5.0 2 -CCH sp2_sp2_72 ND C4D CHA HHA 180.000 5.0 2 -CCH const_45 C2D C3D C4D ND 0.000 0.0 1 -CCH const_48 CAD C3D C4D CHA 0.000 0.0 1 -CCH const_17 NB C1B C2B C3B 0.000 0.0 1 -CCH const_20 CHB C1B C2B CMB 0.000 0.0 1 -CCH sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 -CCH sp2_sp2_76 NB C1B CHB HHB 180.000 5.0 2 -CCH sp2_sp2_77 C3A C4A CHB C1B 180.000 5.0 2 -CCH sp2_sp2_80 NA C4A CHB HHB 180.000 5.0 2 -CCH const_11 C2A C3A C4A NA 0.000 0.0 1 -CCH const_14 CMA C3A C4A CHB 0.000 0.0 1 +CCH const_0 CHA C1A NA C4A 180.000 0.0 1 +CCH const_1 CHB C4A NA C1A 180.000 0.0 1 +CCH sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +CCH const_2 CHC C1C C2C CMC 0.000 0.0 1 +CCH sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +CCH const_3 CAB C3B C4B CHC 0.000 0.0 1 +CCH sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +CCH const_4 CHD C1D C2D CMD 0.000 0.0 1 +CCH sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +CCH const_5 CAC C3C C4C CHD 0.000 0.0 1 +CCH sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +CCH const_6 CAA C2A C3A CMA 0.000 0.0 1 +CCH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CCH sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +CCH const_7 CHC C4B NB C1B 180.000 0.0 1 +CCH const_8 CHB C1B NB C4B 180.000 0.0 1 +CCH sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +CCH sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +CCH const_9 CMB C2B C3B CAB 0.000 0.0 1 +CCH sp2_sp2_5 C4B C3B CAB OBB 180.000 5.0 2 +CCH sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +CCH const_10 CMC C2C C3C CAC 0.000 0.0 1 +CCH const_11 CHC C1C NC C4C 180.000 0.0 1 +CCH const_12 CHD C4C NC C1C 180.000 0.0 1 +CCH sp2_sp2_6 C4C C3C CAC CBC 180.000 5.0 2 +CCH sp2_sp2_7 C3C CAC CBC HBC1 180.000 5.0 2 +CCH sp2_sp3_6 C1D C2D CMD HMD1 150.000 20.0 6 +CCH const_13 CMD C2D C3D CAD 0.000 0.0 1 +CCH sp2_sp3_7 C4D C3D CAD CBD -90.000 20.0 6 +CCH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +CCH sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +CCH const_14 CHD C1D ND C4D 180.000 0.0 1 +CCH const_15 CHA C4D ND C1D 180.000 0.0 1 +CCH const_16 CHA C1A C2A CAA 0.000 0.0 1 +CCH sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 +CCH sp2_sp2_9 ND C4D CHA C1A 0.000 5.0 2 +CCH const_17 CAD C3D C4D CHA 0.000 0.0 1 +CCH const_18 CHB C1B C2B CMB 0.000 0.0 1 +CCH sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +CCH sp2_sp2_11 NA C4A CHB C1B 0.000 5.0 2 +CCH const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CCH plan-14 FE 0.060 +CCH plan-14 NA 0.060 +CCH plan-14 C1A 0.060 +CCH plan-14 C4A 0.060 +CCH plan-15 FE 0.060 +CCH plan-15 NB 0.060 +CCH plan-15 C1B 0.060 +CCH plan-15 C4B 0.060 +CCH plan-16 FE 0.060 +CCH plan-16 NC 0.060 +CCH plan-16 C1C 0.060 +CCH plan-16 C4C 0.060 +CCH plan-17 FE 0.060 +CCH plan-17 ND 0.060 +CCH plan-17 C4D 0.060 +CCH plan-17 C1D 0.060 CCH plan-1 C1A 0.020 CCH plan-1 C2A 0.020 CCH plan-1 C3A 0.020 @@ -668,14 +668,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CCH acedrg 290 "dictionary generator" -CCH acedrg_database 12 "data source" -CCH rdkit 2019.09.1 "Chemoinformatics tool" -CCH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CCH servalcat 0.4.62 'optimization tool' +CCH acedrg 311 'dictionary generator' +CCH 'acedrg_database' 12 'data source' +CCH rdkit 2019.09.1 'Chemoinformatics tool' +CCH servalcat 0.4.93 'optimization tool' +CCH metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CFC.cif b/c/CFC.cif index ba91d2de82..5460c06c02 100644 --- a/c/CFC.cif +++ b/c/CFC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CFC CFC "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" NON-POLYMER 32 18 . data_comp_CFC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,39 +20,39 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFC FE FE FE FE 2.00 32.863 -10.599 20.964 -CFC C1 C1 C CR5 -1 34.012 -9.444 19.775 -CFC C2 C2 C CR15 0 33.832 -8.833 21.042 -CFC C3 C3 C CR15 0 32.425 -8.653 21.260 -CFC C4 C4 C CR15 0 31.741 -9.159 20.106 -CFC C5 C5 C CR15 0 32.736 -9.646 19.193 -CFC C6 C6 C CR5 -1 33.655 -11.739 22.426 -CFC C7 C7 C CR15 0 32.267 -11.557 22.634 -CFC C8 C8 C CR15 0 31.571 -12.058 21.482 -CFC C9 C9 C CR15 0 32.556 -12.551 20.564 -CFC C10 C10 C CR15 0 33.846 -12.348 21.162 -CFC O1 O1 O O 0 35.320 -10.557 18.185 -CFC O2 O2 O OC -1 34.709 -10.201 23.867 -CFC C11 C11 C C 0 35.309 -9.805 19.161 -CFC O3 O3 O O 0 35.616 -12.207 23.645 -CFC N1 N1 N NH0 0 36.466 -9.323 19.652 -CFC C12 C12 C CH3 0 37.244 -10.066 20.646 -CFC C13 C13 C CH3 0 36.999 -8.032 19.212 -CFC C14 C14 C C 0 34.738 -11.355 23.381 -CFC H2 H2 H H 0 34.524 -8.592 21.635 -CFC H3 H3 H H 0 32.024 -8.270 22.020 -CFC H4 H4 H H 0 30.810 -9.170 19.972 -CFC H5 H5 H H 0 32.576 -10.036 18.349 -CFC H7 H7 H H 0 31.874 -11.171 23.400 -CFC H8 H8 H H 0 30.639 -12.062 21.353 -CFC H9 H9 H H 0 32.388 -12.938 19.723 -CFC H10 H10 H H 0 34.679 -12.576 20.785 -CFC H121 H121 H H 0 36.793 -10.903 20.859 -CFC H122 H122 H H 0 37.333 -9.535 21.459 -CFC H123 H123 H H 0 38.130 -10.262 20.290 -CFC H131 H131 H H 0 36.400 -7.635 18.555 -CFC H132 H132 H H 0 37.877 -8.160 18.807 -CFC H133 H133 H H 0 37.080 -7.432 19.975 +CFC FE FE FE FE 2.00 32.799 -10.689 21.027 +CFC C1 C1 C CR5 -1 33.923 -9.454 19.860 +CFC C2 C2 C CR15 0 33.641 -8.839 21.095 +CFC C3 C3 C CR15 0 32.245 -8.744 21.239 +CFC C4 C4 C CR15 0 31.654 -9.295 20.084 +CFC C5 C5 C CR15 0 32.690 -9.728 19.238 +CFC C6 C6 C CR5 -1 33.570 -11.788 22.555 +CFC C7 C7 C CR15 0 32.177 -11.695 22.681 +CFC C8 C8 C CR15 0 31.591 -12.251 21.527 +CFC C9 C9 C CR15 0 32.635 -12.690 20.684 +CFC C10 C10 C CR15 0 33.855 -12.400 21.327 +CFC O1 O1 O O 0 35.146 -10.533 18.283 +CFC O2 O2 O OC -1 34.159 -10.784 24.616 +CFC C11 C11 C C 0 35.247 -9.766 19.246 +CFC O3 O3 O O 0 35.794 -11.471 23.299 +CFC N1 N1 N NH0 0 36.480 -9.370 19.658 +CFC C12 C12 C CH3 0 37.661 -10.213 19.429 +CFC C13 C13 C CH3 0 36.769 -8.039 20.204 +CFC C14 C14 C C 0 34.578 -11.314 23.561 +CFC H2 H2 H H 0 34.275 -8.550 21.728 +CFC H3 H3 H H 0 31.787 -8.380 21.976 +CFC H4 H4 H H 0 30.732 -9.362 19.911 +CFC H5 H5 H H 0 32.576 -10.133 18.394 +CFC H7 H7 H H 0 31.718 -11.322 23.416 +CFC H8 H8 H H 0 30.669 -12.318 21.350 +CFC H9 H9 H H 0 32.534 -13.102 19.844 +CFC H10 H10 H H 0 34.718 -12.584 20.994 +CFC H121 H121 H H 0 37.391 -11.139 19.297 +CFC H122 H122 H H 0 38.260 -10.165 20.198 +CFC H123 H123 H H 0 38.132 -9.901 18.635 +CFC H131 H131 H H 0 35.983 -7.472 20.126 +CFC H132 H132 H H 0 37.505 -7.629 19.712 +CFC H133 H133 H H 0 37.014 -8.119 21.144 loop_ _chem_comp_tree.comp_id @@ -152,16 +151,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CFC C1 FE SING n 2.04 0.02 2.04 0.02 -CFC C2 FE SING n 2.04 0.02 2.04 0.02 -CFC C3 FE SING n 2.04 0.02 2.04 0.02 -CFC C4 FE SING n 2.04 0.02 2.04 0.02 -CFC C5 FE SING n 2.04 0.02 2.04 0.02 -CFC C6 FE SING n 2.04 0.02 2.04 0.02 -CFC C7 FE SING n 2.04 0.02 2.04 0.02 -CFC C8 FE SING n 2.04 0.02 2.04 0.02 -CFC C9 FE SING n 2.04 0.02 2.04 0.02 -CFC C10 FE SING n 2.04 0.02 2.04 0.02 +CFC C1 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C2 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C3 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C4 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C5 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C6 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C7 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C8 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C9 FE SINGLE n 2.04 0.02 2.04 0.02 +CFC C10 FE SINGLE n 2.04 0.02 2.04 0.02 CFC C1 C2 SINGLE y 1.391 0.0160 1.391 0.0160 CFC C1 C5 SINGLE y 1.391 0.0160 1.391 0.0160 CFC C1 C11 SINGLE n 1.476 0.0126 1.476 0.0126 @@ -253,51 +252,51 @@ CFC H132 C13 H133 109.430 1.62 CFC C6 C14 O2 117.944 1.50 CFC C6 C14 O3 117.942 1.50 CFC O2 C14 O3 124.111 2.64 -CFC C9 FE C10 49.116 5.0 -CFC C9 FE C1 110.21 5.0 -CFC C9 FE C2 154.757 5.0 -CFC C9 FE C3 154.759 5.0 -CFC C9 FE C4 110.212 5.0 -CFC C9 FE C5 89.998 5.0 -CFC C9 FE C6 84.521 5.0 -CFC C9 FE C7 84.523 5.0 -CFC C9 FE C8 49.119 5.0 -CFC C10 FE C1 90.0 5.0 -CFC C10 FE C2 110.213 5.0 -CFC C10 FE C3 154.757 5.0 -CFC C10 FE C4 154.756 5.0 -CFC C10 FE C5 110.21 5.0 -CFC C10 FE C6 49.119 5.0 -CFC C10 FE C7 84.521 5.0 -CFC C10 FE C8 84.52 5.0 -CFC C1 FE C2 49.119 5.0 -CFC C1 FE C3 84.521 5.0 -CFC C1 FE C4 84.52 5.0 -CFC C1 FE C5 49.116 5.0 -CFC C1 FE C6 110.213 5.0 -CFC C1 FE C7 154.757 5.0 -CFC C1 FE C8 154.756 5.0 -CFC C2 FE C3 49.116 5.0 -CFC C2 FE C4 84.52 5.0 -CFC C2 FE C5 84.521 5.0 -CFC C2 FE C6 90.0 5.0 -CFC C2 FE C7 110.21 5.0 -CFC C2 FE C8 154.756 5.0 -CFC C3 FE C4 49.119 5.0 -CFC C3 FE C5 84.523 5.0 -CFC C3 FE C6 110.21 5.0 -CFC C3 FE C7 89.998 5.0 -CFC C3 FE C8 110.212 5.0 -CFC C4 FE C5 49.119 5.0 -CFC C4 FE C6 154.756 5.0 -CFC C4 FE C7 110.212 5.0 -CFC C4 FE C8 90.0 5.0 -CFC C5 FE C6 154.757 5.0 -CFC C5 FE C7 154.759 5.0 -CFC C5 FE C8 110.212 5.0 -CFC C6 FE C7 49.116 5.0 -CFC C6 FE C8 84.52 5.0 -CFC C7 FE C8 49.119 5.0 +CFC C9 FE C10 40.58 0.82 +CFC C9 FE C1 123.33 5.72 +CFC C9 FE C2 158.84 7.53 +CFC C9 FE C3 158.84 7.53 +CFC C9 FE C4 123.33 5.72 +CFC C9 FE C5 108.27 2.55 +CFC C9 FE C6 68.25 0.89 +CFC C9 FE C7 68.25 0.89 +CFC C9 FE C8 40.58 0.82 +CFC C10 FE C1 108.27 2.55 +CFC C10 FE C2 123.33 5.72 +CFC C10 FE C3 158.84 7.53 +CFC C10 FE C4 158.84 7.53 +CFC C10 FE C5 123.33 5.72 +CFC C10 FE C6 40.58 0.82 +CFC C10 FE C7 68.25 0.89 +CFC C10 FE C8 68.25 0.89 +CFC C1 FE C2 40.58 0.82 +CFC C1 FE C3 68.25 0.89 +CFC C1 FE C4 68.25 0.89 +CFC C1 FE C5 40.58 0.82 +CFC C1 FE C6 123.33 5.72 +CFC C1 FE C7 158.84 7.53 +CFC C1 FE C8 158.84 7.53 +CFC C2 FE C3 40.58 0.82 +CFC C2 FE C4 68.25 0.89 +CFC C2 FE C5 68.25 0.89 +CFC C2 FE C6 108.27 2.55 +CFC C2 FE C7 123.33 5.72 +CFC C2 FE C8 158.84 7.53 +CFC C3 FE C4 40.58 0.82 +CFC C3 FE C5 68.25 0.89 +CFC C3 FE C6 123.33 5.72 +CFC C3 FE C7 108.27 2.55 +CFC C3 FE C8 123.33 5.72 +CFC C4 FE C5 40.58 0.82 +CFC C4 FE C6 158.84 7.53 +CFC C4 FE C7 123.33 5.72 +CFC C4 FE C8 108.27 2.55 +CFC C5 FE C6 158.84 7.53 +CFC C5 FE C7 158.84 7.53 +CFC C5 FE C8 123.33 5.72 +CFC C6 FE C7 40.58 0.82 +CFC C6 FE C8 68.25 0.89 +CFC C7 FE C8 40.58 0.82 loop_ _chem_comp_tor.comp_id @@ -309,34 +308,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CFC const_17 C5 C1 C2 C3 0.000 0.0 1 -CFC const_20 C11 C1 C2 H2 0.000 0.0 1 -CFC sp2_sp2_37 C2 C1 C11 N1 180.000 5.0 2 -CFC sp2_sp2_40 C5 C1 C11 O1 180.000 5.0 2 -CFC const_33 C2 C1 C5 C4 0.000 0.0 1 -CFC const_36 C11 C1 C5 H5 0.000 0.0 1 -CFC sp2_sp2_49 C1 C11 N1 C12 180.000 5.0 2 -CFC sp2_sp2_52 O1 C11 N1 C13 180.000 5.0 2 -CFC sp2_sp3_1 C11 N1 C12 H121 0.000 20.0 6 -CFC sp2_sp3_7 C11 N1 C13 H131 0.000 20.0 6 -CFC const_21 C1 C2 C3 C4 0.000 0.0 1 -CFC const_24 H2 C2 C3 H3 0.000 0.0 1 -CFC const_25 C2 C3 C4 C5 0.000 0.0 1 -CFC const_28 H3 C3 C4 H4 0.000 0.0 1 -CFC const_29 C3 C4 C5 C1 0.000 0.0 1 -CFC const_32 H4 C4 C5 H5 0.000 0.0 1 -CFC sp2_sp2_45 O2 C14 C6 C7 180.000 5.0 2 -CFC sp2_sp2_48 O3 C14 C6 C10 180.000 5.0 2 -CFC const_sp2_sp2_1 C10 C6 C7 C8 0.000 0.0 1 -CFC const_sp2_sp2_4 C14 C6 C7 H7 0.000 0.0 1 -CFC const_41 C9 C10 C6 C7 0.000 0.0 1 -CFC const_44 H10 C10 C6 C14 0.000 0.0 1 -CFC const_sp2_sp2_5 C6 C7 C8 C9 0.000 0.0 1 -CFC const_sp2_sp2_8 H7 C7 C8 H8 0.000 0.0 1 -CFC const_sp2_sp2_9 C7 C8 C9 C10 0.000 0.0 1 -CFC const_12 H8 C8 C9 H9 0.000 0.0 1 -CFC const_13 C6 C10 C9 C8 0.000 0.0 1 -CFC const_16 H10 C10 C9 H9 0.000 0.0 1 +CFC const_0 C11 C1 C2 C3 180.000 0.0 1 +CFC sp2_sp2_1 C2 C1 C11 O1 0.000 5.0 2 +CFC const_1 C11 C1 C5 C4 180.000 0.0 1 +CFC sp2_sp2_2 O1 C11 N1 C12 0.000 5.0 2 +CFC sp2_sp3_1 C11 N1 C12 H121 0.000 20.0 6 +CFC sp2_sp3_2 C11 N1 C13 H131 0.000 20.0 6 +CFC const_2 C1 C2 C3 C4 0.000 0.0 1 +CFC const_3 C2 C3 C4 C5 0.000 0.0 1 +CFC const_4 C3 C4 C5 C1 0.000 0.0 1 +CFC sp2_sp2_3 O2 C14 C6 C7 180.000 5.0 2 +CFC const_5 C14 C6 C7 C8 180.000 0.0 1 +CFC const_6 C9 C10 C6 C14 180.000 0.0 1 +CFC const_7 C6 C7 C8 C9 0.000 0.0 1 +CFC const_8 C7 C8 C9 C10 0.000 0.0 1 +CFC const_9 C6 C10 C9 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -397,14 +383,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CFC acedrg 290 "dictionary generator" -CFC acedrg_database 12 "data source" -CFC rdkit 2019.09.1 "Chemoinformatics tool" -CFC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CFC servalcat 0.4.62 'optimization tool' +CFC acedrg 311 'dictionary generator' +CFC 'acedrg_database' 12 'data source' +CFC rdkit 2019.09.1 'Chemoinformatics tool' +CFC servalcat 0.4.93 'optimization tool' +CFC metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CFM.cif b/c/CFM.cif index 1154da5816..35ac15949c 100644 --- a/c/CFM.cif +++ b/c/CFM.cif @@ -13,29 +13,30 @@ data_comp_CFM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFM FE1 FE FE 0.00 97.857 -26.492 45.592 -CFM FE2 FE FE 0.00 98.383 -25.110 43.869 -CFM FE3 FE FE 0.00 96.039 -25.146 45.732 -CFM FE4 FE FE 0.00 96.599 -27.514 44.001 -CFM FE5 FE FE 0.00 94.821 -26.243 41.777 -CFM FE6 FE FE 0.00 96.556 -23.922 41.658 -CFM FE7 FE FE 0.00 94.279 -23.952 43.452 -CFM MO1 MO MO 0.00 93.872 -23.783 40.597 -CFM S1A S S -2.00 98.856 -27.336 43.706 -CFM S4A S S -2.00 95.813 -27.379 46.140 -CFM S3A S S -2.00 95.277 -28.460 42.331 -CFM S2A S S -2.00 98.126 -24.253 45.968 -CFM S1B S S -2.00 95.847 -25.289 40.010 -CFM S2B S S -2.00 98.836 -23.689 42.078 -CFM S3B S S -2.00 95.131 -22.267 42.219 -CFM S4B S S -2.00 92.851 -25.317 42.364 -CFM S5 S S -2.00 94.167 -23.759 45.771 +CFM FE1 FE1 FE FE 0.00 97.857 -26.491 45.592 +CFM FE2 FE2 FE FE 0.00 98.383 -25.110 43.869 +CFM FE3 FE3 FE FE 0.00 96.039 -25.146 45.732 +CFM FE4 FE4 FE FE 0.00 96.599 -27.514 44.001 +CFM FE5 FE5 FE FE 0.00 94.821 -26.243 41.777 +CFM FE6 FE6 FE FE 0.00 96.556 -23.922 41.658 +CFM FE7 FE7 FE FE 0.00 94.279 -23.952 43.452 +CFM MO1 MO1 MO MO 0.00 93.872 -23.783 40.597 +CFM S1A S1A S S -2.00 98.856 -27.336 43.706 +CFM S4A S4A S S -2.00 95.813 -27.379 46.140 +CFM S3A S3A S S -2.00 95.277 -28.460 42.331 +CFM S2A S2A S S -2.00 98.126 -24.253 45.968 +CFM S1B S1B S S -2.00 95.847 -25.289 40.010 +CFM S2B S2B S S -2.00 98.836 -23.689 42.078 +CFM S3B S3B S S -2.00 95.131 -22.267 42.219 +CFM S4B S4B S S -2.00 92.851 -25.317 42.364 +CFM S5 S5 S S -2.00 94.167 -23.759 45.771 loop_ _chem_comp_bond.comp_id @@ -76,11 +77,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CFM acedrg 302 'dictionary generator' +CFM acedrg 311 'dictionary generator' CFM 'acedrg_database' 12 'data source' CFM rdkit 2019.09.1 'Chemoinformatics tool' -CFM servalcat 0.4.92 'optimization tool' -CFM metalCoord 0.1.51 'metal coordination analysis' +CFM metalCoord 0.1.63 'metal coordination analysis' +CFM servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -89,27 +90,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFM S1A FE1 S2A 109.495 7.609 -CFM S1A FE1 S4A 109.495 7.609 -CFM S2A FE1 S4A 109.495 7.609 -CFM S2B FE2 S1A 120.001 5.0 -CFM S2B FE2 S2A 120.001 5.0 -CFM S1A FE2 S2A 119.999 5.0 -CFM S2A FE3 S5 120.001 5.0 -CFM S2A FE3 S4A 120.001 5.0 -CFM S5 FE3 S4A 119.999 5.0 -CFM S1A FE4 S3A 119.999 5.0 -CFM S1A FE4 S4A 120.001 5.0 -CFM S3A FE4 S4A 120.001 5.0 -CFM S1B FE5 S4B 120.001 5.0 -CFM S1B FE5 S3A 119.999 5.0 -CFM S4B FE5 S3A 120.001 5.0 -CFM S3B FE6 S1B 120.001 5.0 -CFM S3B FE6 S2B 120.001 5.0 -CFM S1B FE6 S2B 119.999 5.0 -CFM S3B FE7 S4B 119.999 5.0 -CFM S3B FE7 S5 120.001 5.0 -CFM S4B FE7 S5 120.001 5.0 -CFM S3B MO1 S1B 90.0 5.0 -CFM S3B MO1 S4B 90.0 5.0 -CFM S1B MO1 S4B 90.0 5.0 +CFM S1A FE1 S2A 109.5 7.61 +CFM S1A FE1 S4A 109.5 7.61 +CFM S2A FE1 S4A 109.5 7.61 +CFM S2B FE2 S1A 120.0 5.0 +CFM S2B FE2 S2A 120.0 5.0 +CFM S1A FE2 S2A 120.0 5.0 +CFM S2A FE3 S5 120.0 5.0 +CFM S2A FE3 S4A 120.0 5.0 +CFM S5 FE3 S4A 120.0 5.0 +CFM S1A FE4 S3A 120.0 5.0 +CFM S1A FE4 S4A 120.0 5.0 +CFM S3A FE4 S4A 120.0 5.0 +CFM S1B FE5 S4B 120.0 5.0 +CFM S1B FE5 S3A 120.0 5.0 +CFM S4B FE5 S3A 120.0 5.0 +CFM S3B FE6 S1B 120.0 5.0 +CFM S3B FE6 S2B 120.0 5.0 +CFM S1B FE6 S2B 120.0 5.0 +CFM S3B FE7 S4B 120.0 5.0 +CFM S3B FE7 S5 120.0 5.0 +CFM S4B FE7 S5 120.0 5.0 +CFM S3B MO1 S1B 90.0 5.0 +CFM S3B MO1 S4B 90.0 5.0 +CFM S1B MO1 S4B 90.0 5.0 diff --git a/c/CFN.cif b/c/CFN.cif new file mode 100644 index 0000000000..1c12348bb3 --- /dev/null +++ b/c/CFN.cif @@ -0,0 +1,140 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CFN CFN "FE(7)-MO-S(9)-N CLUSTER" NON-POLYMER 10 0 . + +data_comp_CFN +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +CFN S3A S S -2.00 45.946 4.189 39.790 +CFN FE4 FE FE 0.00 46.460 4.917 37.607 +CFN S1A S S -2.00 46.345 3.070 36.161 +CFN S4A S S -2.00 44.750 6.356 36.882 +CFN FE3 FE FE 0.00 47.073 6.581 36.622 +CFN S2A S S -2.00 47.468 6.122 34.352 +CFN FE7 FE FE 0.00 48.527 6.941 38.151 +CFN S4B S S -2.00 48.188 7.202 40.450 +CFN MO1 MO MO 0.00 50.508 6.282 40.341 +CFN S1B S S -2.00 49.754 3.977 39.742 +CFN FE6 FE FE 0.00 49.389 5.166 37.762 +CFN FE2 FE FE 0.00 47.942 4.791 36.229 +CFN FE1 FE FE 0.00 45.680 5.055 35.257 +CFN FE5 FE FE 0.00 47.919 5.292 39.128 +CFN S2B S S -2.00 50.080 3.835 35.945 +CFN S3B S S -2.00 50.858 6.974 37.966 +CFN S5A S S -2.00 47.656 8.827 37.041 +CFN NX N N -3.00 47.882 5.614 37.580 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CFN S3A FE4 SING 2.33 0.05 2.33 0.05 +CFN S3A FE5 SING 2.33 0.05 2.33 0.05 +CFN FE4 S1A SING 2.33 0.05 2.33 0.05 +CFN FE4 S4A SING 2.33 0.05 2.33 0.05 +CFN FE4 NX SING 1.68 0.05 1.68 0.05 +CFN S1A FE2 SING 2.33 0.05 2.33 0.05 +CFN S1A FE1 SING 2.28 0.04 2.28 0.04 +CFN S4A FE3 SING 2.33 0.05 2.33 0.05 +CFN S4A FE1 SING 2.28 0.04 2.28 0.04 +CFN FE3 S2A SING 2.33 0.05 2.33 0.05 +CFN FE3 S5A SING 2.33 0.05 2.33 0.05 +CFN FE3 NX SING 1.68 0.05 1.68 0.05 +CFN S2A FE2 SING 2.33 0.05 2.33 0.05 +CFN S2A FE1 SING 2.27 0.04 2.27 0.04 +CFN FE7 S4B SING 2.33 0.05 2.33 0.05 +CFN FE7 S3B SING 2.33 0.05 2.33 0.05 +CFN FE7 S5A SING 2.33 0.05 2.33 0.05 +CFN FE7 NX SING 1.68 0.05 1.68 0.05 +CFN S4B MO1 SING 2.42 0.1 2.42 0.1 +CFN S4B FE5 SING 2.33 0.05 2.33 0.05 +CFN MO1 S1B SING 2.42 0.1 2.42 0.1 +CFN MO1 S3B SING 2.42 0.1 2.42 0.1 +CFN S1B FE6 SING 2.33 0.05 2.33 0.05 +CFN S1B FE5 SING 2.33 0.05 2.33 0.05 +CFN FE6 S2B SING 2.33 0.05 2.33 0.05 +CFN FE6 S3B SING 2.33 0.05 2.33 0.05 +CFN FE6 NX SING 1.68 0.05 1.68 0.05 +CFN FE2 S2B SING 2.33 0.05 2.33 0.05 +CFN FE2 NX SING 1.68 0.05 1.68 0.05 +CFN FE5 NX SING 1.68 0.05 1.68 0.05 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CFN acedrg 311 'dictionary generator' +CFN 'acedrg_database' 12 'data source' +CFN rdkit 2019.09.1 'Chemoinformatics tool' +CFN servalcat 0.4.93 'optimization tool' +CFN metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CFN S1A FE1 S2A 109.5 7.61 +CFN S1A FE1 S4A 109.5 7.61 +CFN S2A FE1 S4A 109.5 7.61 +CFN S1A FE2 S2A 100.22 4.15 +CFN S1A FE2 NX 117.45 4.59 +CFN S1A FE2 S2B 100.22 4.15 +CFN S2A FE2 NX 117.45 4.59 +CFN S2A FE2 S2B 100.22 4.15 +CFN NX FE2 S2B 117.45 4.59 +CFN S2A FE3 S4A 100.22 4.15 +CFN S2A FE3 S5A 100.22 4.15 +CFN S2A FE3 NX 117.45 4.59 +CFN S4A FE3 S5A 100.22 4.15 +CFN S4A FE3 NX 117.45 4.59 +CFN S5A FE3 NX 117.45 4.59 +CFN S1A FE4 S4A 100.22 4.15 +CFN S1A FE4 NX 117.45 4.59 +CFN S1A FE4 S3A 100.22 4.15 +CFN S4A FE4 NX 117.45 4.59 +CFN S4A FE4 S3A 100.22 4.15 +CFN NX FE4 S3A 117.45 4.59 +CFN S4B FE5 NX 117.45 4.59 +CFN S4B FE5 S3A 100.22 4.15 +CFN S4B FE5 S1B 100.22 4.15 +CFN NX FE5 S3A 117.45 4.59 +CFN NX FE5 S1B 117.45 4.59 +CFN S3A FE5 S1B 100.22 4.15 +CFN NX FE6 S2B 117.45 4.59 +CFN NX FE6 S3B 117.45 4.59 +CFN NX FE6 S1B 117.45 4.59 +CFN S2B FE6 S3B 100.22 4.15 +CFN S2B FE6 S1B 100.22 4.15 +CFN S3B FE6 S1B 100.22 4.15 +CFN S4B FE7 S5A 100.22 4.15 +CFN S4B FE7 NX 117.45 4.59 +CFN S4B FE7 S3B 100.22 4.15 +CFN S5A FE7 NX 117.45 4.59 +CFN S5A FE7 S3B 100.22 4.15 +CFN NX FE7 S3B 117.45 4.59 +CFN S4B MO1 S3B 90.0 5.0 +CFN S4B MO1 S1B 90.0 5.0 +CFN S3B MO1 S1B 90.0 5.0 diff --git a/c/CFO.cif b/c/CFO.cif index 27d7f73a04..0ae89ce6ba 100644 --- a/c/CFO.cif +++ b/c/CFO.cif @@ -13,16 +13,17 @@ data_comp_CFO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CFO CL CL CL -1.00 18.792 48.086 13.151 -CFO FE2 FE FE 0.00 19.552 46.010 13.750 -CFO O O O -2.00 21.143 46.171 12.992 -CFO FE1 FE FE 0.00 21.919 45.044 11.837 +CFO CL CL CL CL -1.00 18.792 48.086 13.151 +CFO FE2 FE2 FE FE 0.00 19.552 46.010 13.750 +CFO O O O O -2.00 21.143 46.171 12.992 +CFO FE1 FE1 FE FE 0.00 21.919 45.044 11.837 loop_ _chem_comp_bond.comp_id @@ -42,11 +43,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CFO acedrg 302 'dictionary generator' +CFO acedrg 311 'dictionary generator' CFO 'acedrg_database' 12 'data source' CFO rdkit 2019.09.1 'Chemoinformatics tool' -CFO servalcat 0.4.92 'optimization tool' -CFO metalCoord 0.1.51 'metal coordination analysis' +CFO metalCoord 0.1.63 'metal coordination analysis' +CFO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,4 +56,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CFO O FE2 CL 95.96 3.473 +CFO O FE2 CL 95.96 3.47 diff --git a/c/CGO.cif b/c/CGO.cif index 40ac4c4426..b8a31cd023 100644 --- a/c/CGO.cif +++ b/c/CGO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CGO CGO "sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)" NON-POLYMER 68 46 . data_comp_CGO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CGO NAA NAA NA NA 1.00 -13.669 0.201 -20.890 -CGO NAU NAU NA NA 1.00 7.206 -10.303 -21.411 -CGO OAA OAA O OS -1 -12.375 -0.496 -19.094 -CGO CAB CAB C CR16 0 9.190 -7.665 -15.861 -CGO OAC OAC O O 0 -11.677 1.802 -18.849 -CGO SAD SAD S S3 0 -11.258 0.414 -18.920 -CGO OAE OAE O O 0 -10.234 0.211 -19.930 -CGO CAF CAF C CR16 0 -13.341 0.614 -14.871 -CGO CAG CAG C CR16 0 -12.668 0.536 -16.056 -CGO CAH CAH C CR66 0 -11.305 0.128 -16.108 -CGO CAI CAI C CR6 0 -10.542 0.027 -17.325 -CGO CAJ CAJ C CR16 0 -9.211 -0.377 -17.299 -CGO CAK CAK C CR16 0 -12.703 0.293 -13.671 -CGO CAL CAL C CR16 0 -11.398 -0.104 -13.670 -CGO CAM CAM C CR66 0 -10.655 -0.200 -14.874 -CGO CAN CAN C CR6 0 -9.258 -0.623 -14.883 -CGO CAO CAO C CR6 0 -8.575 -0.702 -16.105 -CGO NAP NAP N N 0 -7.214 -1.112 -16.090 -CGO NAQ NAQ N N 0 -7.006 -2.311 -16.393 -CGO CAR CAR C CR6 0 -5.616 -2.703 -16.420 -CGO CAS CAS C CR16 0 -4.777 -2.281 -17.446 -CGO CAT CAT C CR16 0 -3.447 -2.667 -17.456 -CGO OAU OAU O OS -1 6.906 -9.350 -19.318 -CGO NAV NAV N NH2 0 -8.526 -0.961 -13.793 -CGO CAW CAW C CR16 0 -5.111 -3.522 -15.417 -CGO CAX CAX C CR16 0 -3.779 -3.906 -15.441 -CGO CAY CAY C CR6 0 -2.918 -3.489 -16.458 -CGO CAZ CAZ C CR6 0 -1.488 -3.900 -16.481 -CGO CBA CBA C CR16 0 -0.563 -3.354 -15.588 -CGO CBB CBB C CR16 0 0.770 -3.730 -15.606 -CGO SBC SBC S S3 0 6.425 -7.989 -19.470 -CGO NBD NBD N NH2 0 4.578 -6.063 -14.130 -CGO OBE OBE O O 0 7.457 -7.084 -19.943 -CGO OBF OBF O O 0 5.233 -7.927 -20.298 -CGO CBG CBG C CR16 0 -1.019 -4.839 -17.402 -CGO CBH CBH C CR16 0 0.312 -5.221 -17.433 -CGO CBI CBI C CR6 0 1.214 -4.672 -16.527 -CGO NBJ NBJ N N 0 2.609 -5.046 -16.540 -CGO NBK NBK N N 0 2.878 -6.211 -16.165 -CGO CBL CBL C CR6 0 4.231 -6.596 -16.369 -CGO CBM CBM C CR6 0 5.121 -6.515 -15.287 -CGO CBN CBN C CR66 0 6.514 -6.907 -15.478 -CGO CBO CBO C CR16 0 7.459 -6.846 -14.423 -CGO CBP CBP C CR16 0 8.758 -7.214 -14.611 -CGO CBQ CBQ C CR16 0 4.663 -7.048 -17.612 -CGO CBR CBR C CR6 0 5.984 -7.428 -17.828 -CGO CBS CBS C CR66 0 6.951 -7.369 -16.762 -CGO CBT CBT C CR16 0 8.317 -7.742 -16.908 -CGO HAB HAB H H 0 10.091 -7.918 -15.982 -CGO HAF HAF H H 0 -14.245 0.887 -14.862 -CGO HAG HAG H H 0 -13.119 0.758 -16.845 -CGO HAJ HAJ H H 0 -8.727 -0.440 -18.102 -CGO HAK HAK H H 0 -13.177 0.349 -12.857 -CGO HAL HAL H H 0 -10.987 -0.315 -12.851 -CGO HAS HAS H H 0 -5.111 -1.725 -18.129 -CGO HAT HAT H H 0 -2.887 -2.371 -18.158 -CGO HNAV HNAV H H 0 -7.683 -1.207 -13.886 -CGO HNAA HNAA H H 0 -8.851 -0.948 -12.978 -CGO HAW HAW H H 0 -5.673 -3.816 -14.721 -CGO HAX HAX H H 0 -3.448 -4.461 -14.750 -CGO HBA HBA H H 0 -0.852 -2.716 -14.952 -CGO HBB HBB H H 0 1.375 -3.350 -14.992 -CGO HNBD HNBD H H 0 5.040 -5.972 -13.390 -CGO HNBA HNBA H H 0 3.722 -5.846 -14.098 -CGO HBG HBG H H 0 -1.622 -5.223 -18.021 -CGO HBH HBH H H 0 0.605 -5.858 -18.062 -CGO HBO HBO H H 0 7.190 -6.546 -13.573 -CGO HBP HBP H H 0 9.369 -7.165 -13.893 -CGO HBQ HBQ H H 0 4.044 -7.091 -18.318 -CGO HBT HBT H H 0 8.632 -8.047 -17.735 +CGO NAA NAA NA NA 1.00 -13.981 -0.302 -20.496 +CGO NAU NAU NA NA 1.00 4.239 -11.065 -18.632 +CGO OAA OAA O OS -1 -12.851 -0.169 -18.474 +CGO CAB CAB C CR16 0 8.864 -8.926 -16.114 +CGO OAC OAC O O 0 -11.785 1.966 -18.845 +CGO SAD SAD S S3 0 -11.597 0.538 -18.665 +CGO OAE OAE O O 0 -10.810 -0.041 -19.740 +CGO CAF CAF C CR16 0 -12.869 1.908 -14.508 +CGO CAG CAG C CR16 0 -12.437 1.476 -15.728 +CGO CAH CAH C CR66 0 -11.184 0.818 -15.881 +CGO CAI CAI C CR6 0 -10.678 0.342 -17.141 +CGO CAJ CAJ C CR16 0 -9.446 -0.292 -17.219 +CGO CAK CAK C CR16 0 -12.085 1.712 -13.370 +CGO CAL CAL C CR16 0 -10.877 1.087 -13.464 +CGO CAM CAM C CR66 0 -10.383 0.620 -14.709 +CGO CAN CAN C CR6 0 -9.091 -0.050 -14.821 +CGO CAO CAO C CR6 0 -8.657 -0.493 -16.093 +CGO NAP NAP N N 0 -7.427 -1.156 -16.353 +CGO NAQ NAQ N N 0 -6.608 -1.396 -15.441 +CGO CAR CAR C CR6 0 -5.361 -2.045 -15.774 +CGO CAS CAS C CR16 0 -4.989 -2.447 -17.051 +CGO CAT CAT C CR16 0 -3.770 -3.060 -17.259 +CGO OAU OAU O OS -1 6.193 -10.146 -19.480 +CGO NAV NAV N NH2 0 -8.259 -0.287 -13.776 +CGO CAW CAW C CR16 0 -4.488 -2.262 -14.722 +CGO CAX CAX C CR16 0 -3.270 -2.875 -14.943 +CGO CAY CAY C CR6 0 -2.855 -3.290 -16.219 +CGO CAZ CAZ C CR6 0 -1.525 -3.965 -16.451 +CGO CBA CBA C CR16 0 -0.561 -4.078 -15.436 +CGO CBB CBB C CR16 0 0.656 -4.699 -15.636 +CGO SBC SBC S S3 0 6.014 -8.718 -19.671 +CGO NBD NBD N NH2 0 4.779 -6.261 -14.375 +CGO OBE OBE O O 0 7.203 -8.074 -20.199 +CGO OBF OBF O O 0 4.839 -8.426 -20.473 +CGO CBG CBG C CR16 0 -1.179 -4.542 -17.684 +CGO CBH CBH C CR16 0 0.036 -5.166 -17.896 +CGO CBI CBI C CR6 0 0.966 -5.247 -16.873 +CGO NBJ NBJ N N 0 2.201 -5.923 -17.184 +CGO NBK NBK N N 0 3.074 -6.064 -16.295 +CGO CBL CBL C CR6 0 4.274 -6.769 -16.587 +CGO CBM CBM C CR6 0 5.180 -6.862 -15.523 +CGO CBN CBN C CR66 0 6.442 -7.567 -15.720 +CGO CBO CBO C CR16 0 7.398 -7.690 -14.680 +CGO CBP CBP C CR16 0 8.574 -8.351 -14.875 +CGO CBQ CBQ C CR16 0 4.567 -7.346 -17.821 +CGO CBR CBR C CR6 0 5.756 -8.024 -18.041 +CGO CBS CBS C CR66 0 6.734 -8.155 -16.993 +CGO CBT CBT C CR16 0 7.975 -8.834 -17.145 +CGO HAB HAB H H 0 9.681 -9.382 -16.239 +CGO HAF HAF H H 0 -13.704 2.341 -14.433 +CGO HAG HAG H H 0 -12.982 1.620 -16.476 +CGO HAJ HAJ H H 0 -9.131 -0.596 -18.050 +CGO HAK HAK H H 0 -12.393 2.014 -12.530 +CGO HAL HAL H H 0 -10.367 0.966 -12.684 +CGO HAS HAS H H 0 -5.569 -2.307 -17.779 +CGO HAT HAT H H 0 -3.552 -3.315 -18.142 +CGO HNAV HNAV H H 0 -7.491 -0.698 -13.917 +CGO HNAA HNAA H H 0 -8.438 -0.053 -12.951 +CGO HAW HAW H H 0 -4.727 -1.993 -13.852 +CGO HAX HAX H H 0 -2.705 -3.006 -14.198 +CGO HBA HBA H H 0 -0.729 -3.711 -14.583 +CGO HBB HBB H H 0 1.275 -4.745 -14.928 +CGO HNBD HNBD H H 0 5.264 -6.256 -13.645 +CGO HNBA HNBA H H 0 3.997 -5.851 -14.341 +CGO HBG HBG H H 0 -1.785 -4.506 -18.408 +CGO HBH HBH H H 0 0.232 -5.537 -18.739 +CGO HBO HBO H H 0 7.223 -7.310 -13.838 +CGO HBP HBP H H 0 9.196 -8.420 -14.168 +CGO HBQ HBQ H H 0 3.943 -7.273 -18.519 +CGO HBT HBT H H 0 8.193 -9.228 -17.966 loop_ _chem_comp_acedrg.comp_id @@ -175,8 +174,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CGO OAA NAA SING n 2.32 0.2 2.32 0.2 -CGO OAU NAU SING n 2.32 0.2 2.32 0.2 +CGO OAA NAA SINGLE n 2.32 0.2 2.32 0.2 +CGO OAU NAU SINGLE n 2.32 0.2 2.32 0.2 CGO OAA SAD SINGLE n 1.452 0.0100 1.452 0.0100 CGO CAB CBP DOUBLE y 1.402 0.0144 1.402 0.0144 CGO CAB CBT SINGLE y 1.366 0.0100 1.366 0.0100 @@ -389,88 +388,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CGO const_37 CAF CAK CAL CAM 0.000 0.0 1 -CGO const_40 HAK CAK CAL HAL 0.000 0.0 1 -CGO const_33 CAK CAL CAM CAH 0.000 0.0 1 -CGO const_36 HAL CAL CAM CAN 0.000 0.0 1 -CGO const_57 CAH CAM CAN CAO 0.000 0.0 1 -CGO const_60 CAL CAM CAN NAV 0.000 0.0 1 -CGO const_53 CAM CAN CAO CAJ 0.000 0.0 1 -CGO const_56 NAV CAN CAO NAP 0.000 0.0 1 -CGO sp2_sp2_125 CAM CAN NAV HNAV 180.000 5.0 2 -CGO sp2_sp2_128 CAO CAN NAV HNAA 180.000 5.0 2 -CGO sp2_sp2_129 CAJ CAO NAP NAQ 180.000 5.0 2 -CGO sp2_sp2_131 CAO NAP NAQ CAR 180.000 5.0 2 -CGO sp2_sp2_132 CAS CAR NAQ NAP 180.000 5.0 2 -CGO const_61 CAW CAR CAS CAT 0.000 0.0 1 -CGO const_64 NAQ CAR CAS HAS 0.000 0.0 1 -CGO const_134 CAS CAR CAW CAX 0.000 0.0 1 -CGO const_137 NAQ CAR CAW HAW 0.000 0.0 1 -CGO const_65 CAR CAS CAT CAY 0.000 0.0 1 -CGO const_68 HAS CAS CAT HAT 0.000 0.0 1 -CGO const_69 CAS CAT CAY CAX 0.000 0.0 1 -CGO const_72 HAT CAT CAY CAZ 0.000 0.0 1 -CGO const_sp2_sp2_1 CBT CAB CBP CBO 0.000 0.0 1 -CGO const_sp2_sp2_4 HAB CAB CBP HBP 0.000 0.0 1 -CGO const_117 CBP CAB CBT CBS 0.000 0.0 1 -CGO const_120 HAB CAB CBT HBT 0.000 0.0 1 -CGO const_77 CAR CAW CAX CAY 0.000 0.0 1 -CGO const_80 HAW CAW CAX HAX 0.000 0.0 1 -CGO const_73 CAW CAX CAY CAT 0.000 0.0 1 -CGO const_76 HAX CAX CAY CAZ 0.000 0.0 1 -CGO sp2_sp2_138 CAT CAY CAZ CBA 180.000 5.0 2 -CGO sp2_sp2_141 CAX CAY CAZ CBG 180.000 5.0 2 -CGO const_81 CBG CAZ CBA CBB 0.000 0.0 1 -CGO const_84 CAY CAZ CBA HBA 0.000 0.0 1 -CGO const_142 CBA CAZ CBG CBH 0.000 0.0 1 -CGO const_145 CAY CAZ CBG HBG 0.000 0.0 1 -CGO const_85 CAZ CBA CBB CBI 0.000 0.0 1 -CGO const_88 HBA CBA CBB HBB 0.000 0.0 1 -CGO const_89 CBA CBB CBI CBH 0.000 0.0 1 -CGO const_92 HBB CBB CBI NBJ 0.000 0.0 1 -CGO sp2_sp3_9 CBQ CBR SBC OAU 30.000 20.0 6 -CGO sp2_sp2_146 CBL CBM NBD HNBD 180.000 5.0 2 -CGO sp2_sp2_149 CBN CBM NBD HNBA 180.000 5.0 2 -CGO const_97 CAZ CBG CBH CBI 0.000 0.0 1 -CGO const_100 HBG CBG CBH HBH 0.000 0.0 1 -CGO const_93 CBG CBH CBI CBB 0.000 0.0 1 -CGO const_96 HBH CBH CBI NBJ 0.000 0.0 1 -CGO sp2_sp2_150 CBB CBI NBJ NBK 180.000 5.0 2 -CGO sp2_sp2_152 CBI NBJ NBK CBL 180.000 5.0 2 -CGO sp2_sp2_153 CBM CBL NBK NBJ 180.000 5.0 2 -CGO const_101 CBQ CBL CBM CBN 0.000 0.0 1 -CGO const_104 NBK CBL CBM NBD 0.000 0.0 1 -CGO const_155 CBM CBL CBQ CBR 0.000 0.0 1 -CGO const_158 NBK CBL CBQ HBQ 0.000 0.0 1 -CGO const_105 CBL CBM CBN CBS 0.000 0.0 1 -CGO const_108 NBD CBM CBN CBO 0.000 0.0 1 -CGO const_sp2_sp2_9 CBS CBN CBO CBP 0.000 0.0 1 -CGO const_12 CBM CBN CBO HBO 0.000 0.0 1 -CGO const_13 CBM CBN CBS CBR 0.000 0.0 1 -CGO const_16 CBO CBN CBS CBT 0.000 0.0 1 -CGO sp2_sp3_3 CAH CAI SAD OAA 30.000 20.0 6 -CGO const_sp2_sp2_5 CBN CBO CBP CAB 0.000 0.0 1 -CGO const_sp2_sp2_8 HBO CBO CBP HBP 0.000 0.0 1 -CGO const_113 CBL CBQ CBR CBS 0.000 0.0 1 -CGO const_116 HBQ CBQ CBR SBC 0.000 0.0 1 -CGO const_109 CBQ CBR CBS CBN 0.000 0.0 1 -CGO const_112 SBC CBR CBS CBT 0.000 0.0 1 -CGO const_17 CBN CBS CBT CAB 0.000 0.0 1 -CGO const_20 CBR CBS CBT HBT 0.000 0.0 1 -CGO const_121 CAG CAF CAK CAL 0.000 0.0 1 -CGO const_124 HAF CAF CAK HAK 0.000 0.0 1 -CGO const_21 CAK CAF CAG CAH 0.000 0.0 1 -CGO const_24 HAF CAF CAG HAG 0.000 0.0 1 -CGO const_25 CAF CAG CAH CAM 0.000 0.0 1 -CGO const_28 HAG CAG CAH CAI 0.000 0.0 1 -CGO const_29 CAG CAH CAM CAL 0.000 0.0 1 -CGO const_32 CAI CAH CAM CAN 0.000 0.0 1 -CGO const_41 CAM CAH CAI CAJ 0.000 0.0 1 -CGO const_44 CAG CAH CAI SAD 0.000 0.0 1 -CGO const_45 CAH CAI CAJ CAO 0.000 0.0 1 -CGO const_48 SAD CAI CAJ HAJ 0.000 0.0 1 -CGO const_49 CAI CAJ CAO CAN 0.000 0.0 1 -CGO const_52 HAJ CAJ CAO NAP 0.000 0.0 1 +CGO const_0 CAF CAK CAL CAM 0.000 0.0 1 +CGO const_1 CAK CAL CAM CAH 0.000 0.0 1 +CGO const_2 CAH CAM CAN NAV 180.000 0.0 1 +CGO const_3 NAV CAN CAO NAP 0.000 0.0 1 +CGO sp2_sp2_1 CAM CAN NAV HNAV 180.000 5.0 2 +CGO sp2_sp2_2 CAJ CAO NAP NAQ 180.000 5.0 2 +CGO sp2_sp2_3 CAO NAP NAQ CAR 180.000 5.0 2 +CGO sp2_sp2_4 CAS CAR NAQ NAP 180.000 5.0 2 +CGO const_4 NAQ CAR CAS CAT 180.000 0.0 1 +CGO const_5 NAQ CAR CAW CAX 180.000 0.0 1 +CGO const_6 CAR CAS CAT CAY 0.000 0.0 1 +CGO const_7 CAS CAT CAY CAX 0.000 0.0 1 +CGO const_8 CBT CAB CBP CBO 0.000 0.0 1 +CGO const_9 CBP CAB CBT CBS 0.000 0.0 1 +CGO const_10 CAR CAW CAX CAY 0.000 0.0 1 +CGO const_11 CAW CAX CAY CAT 0.000 0.0 1 +CGO sp2_sp2_5 CAT CAY CAZ CBA 180.000 5.0 2 +CGO const_12 CAY CAZ CBA CBB 180.000 0.0 1 +CGO const_13 CAY CAZ CBG CBH 180.000 0.0 1 +CGO const_14 CAZ CBA CBB CBI 0.000 0.0 1 +CGO const_15 CBA CBB CBI NBJ 180.000 0.0 1 +CGO sp2_sp3_1 CBQ CBR SBC OAU 30.000 20.0 6 +CGO sp2_sp2_6 CBL CBM NBD HNBD 180.000 5.0 2 +CGO const_16 CAZ CBG CBH CBI 0.000 0.0 1 +CGO const_17 CBG CBH CBI NBJ 180.000 0.0 1 +CGO sp2_sp2_7 CBB CBI NBJ NBK 180.000 5.0 2 +CGO sp2_sp2_8 CBI NBJ NBK CBL 180.000 5.0 2 +CGO sp2_sp2_9 CBM CBL NBK NBJ 180.000 5.0 2 +CGO const_18 NBK CBL CBM NBD 0.000 0.0 1 +CGO const_19 NBK CBL CBQ CBR 180.000 0.0 1 +CGO const_20 NBD CBM CBN CBO 0.000 0.0 1 +CGO const_21 CBM CBN CBO CBP 180.000 0.0 1 +CGO const_22 CBM CBN CBS CBR 0.000 0.0 1 +CGO sp2_sp3_2 CAH CAI SAD OAA 30.000 20.0 6 +CGO const_23 CBN CBO CBP CAB 0.000 0.0 1 +CGO const_24 CBL CBQ CBR SBC 180.000 0.0 1 +CGO const_25 SBC CBR CBS CBN 180.000 0.0 1 +CGO const_26 CBN CBS CBT CAB 0.000 0.0 1 +CGO const_27 CAG CAF CAK CAL 0.000 0.0 1 +CGO const_28 CAK CAF CAG CAH 0.000 0.0 1 +CGO const_29 CAF CAG CAH CAI 180.000 0.0 1 +CGO const_30 CAG CAH CAM CAL 0.000 0.0 1 +CGO const_31 CAG CAH CAI SAD 0.000 0.0 1 +CGO const_32 SAD CAI CAJ CAO 180.000 0.0 1 +CGO const_33 CAI CAJ CAO NAP 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -616,14 +578,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CGO acedrg 290 "dictionary generator" -CGO acedrg_database 12 "data source" -CGO rdkit 2019.09.1 "Chemoinformatics tool" -CGO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CGO servalcat 0.4.62 'optimization tool' +CGO acedrg 311 'dictionary generator' +CGO 'acedrg_database' 12 'data source' +CGO rdkit 2019.09.1 'Chemoinformatics tool' +CGO servalcat 0.4.93 'optimization tool' +CGO metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CHL.cif b/c/CHL.cif index 1e41909bce..f2bb986b02 100644 --- a/c/CHL.cif +++ b/c/CHL.cif @@ -7,10 +7,9 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -CHL CHL "CHLOROPHYLL B" NON-POLYMER 135 65 . +CHL CHL "CHLOROPHYLL B" NON-POLYMER 135 65 . data_comp_CHL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,142 +20,142 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CHL MG MG MG MG 2.00 71.446 51.080 38.912 -CHL CHA CHA C CR5 0 70.508 52.636 35.996 -CHL CHB CHB C C1 0 74.066 53.180 39.130 -CHL CHC CHC C C1 0 71.724 50.093 42.108 -CHL CHD CHD C C1 0 68.502 49.167 38.899 -CHL NA NA N NRD5 0 72.308 52.477 37.576 -CHL C1A C1A C CR5 0 71.740 53.075 36.467 -CHL C2A C2A C CH1 0 72.606 54.194 35.896 -CHL C3A C3A C CH1 0 73.937 53.971 36.689 -CHL C4A C4A C CR5 0 73.429 53.163 37.874 -CHL CMA CMA C CH3 0 75.022 53.246 35.888 -CHL CAA CAA C CH2 0 72.029 55.628 35.968 -CHL CBA CBA C CH2 0 71.384 56.064 37.288 -CHL CGA CGA C C 0 70.695 57.390 37.176 -CHL O1A O1A O O 0 69.647 57.571 36.594 -CHL O2A O2A O O 0 71.373 58.362 37.835 -CHL NB NB N NRD5 -1 72.746 51.569 40.431 -CHL C1B C1B C CR5 0 73.730 52.492 40.363 -CHL C2B C2B C CR5 0 74.290 52.648 41.626 -CHL C3B C3B C CR5 0 73.637 51.745 42.507 -CHL C4B C4B C CR5 0 72.651 51.119 41.743 -CHL CMB CMB C CH3 0 75.413 53.575 42.006 -CHL CAB CAB C C1 0 73.944 51.637 43.956 -CHL CBB CBB C C2 0 73.212 51.289 44.988 -CHL NC NC N NRD5 0 70.670 49.447 39.994 -CHL C1C C1C C CR5 0 70.989 49.218 41.301 -CHL C2C C2C C CR5 0 70.471 47.897 41.662 -CHL C3C C3C C CR5 0 69.419 47.670 40.752 -CHL C4C C4C C CR5 0 69.475 48.798 39.827 -CHL CMC CMC C C1 0 70.966 47.017 42.715 -CHL OMC OMC O O 0 71.897 47.233 43.460 -CHL CAC CAC C CH2 0 68.457 46.508 40.700 -CHL CBC CBC C CH3 0 67.209 46.739 41.534 -CHL ND ND N NRD5 -1 69.784 50.830 37.727 -CHL C1D C1D C CR5 0 68.617 50.106 37.847 -CHL C2D C2D C CR5 0 67.739 50.479 36.804 -CHL C3D C3D C CR55 0 68.424 51.471 36.046 -CHL C4D C4D C CR55 0 69.663 51.655 36.641 -CHL CMD CMD C CH3 0 66.365 49.964 36.525 -CHL CAD CAD C CR5 0 68.339 52.372 34.890 -CHL OBD OBD O O 0 67.400 52.626 34.148 -CHL CBD CBD C CH1 0 69.766 53.030 34.726 -CHL CGD CGD C C 0 70.418 52.479 33.468 -CHL O1D O1D O O 0 70.893 51.378 33.384 -CHL O2D O2D O O 0 70.365 53.346 32.445 -CHL CED CED C CH3 0 71.616 53.924 31.988 -CHL C1 C1 C CH2 0 71.437 59.742 37.383 -CHL C2 C2 C C1 0 70.184 60.438 37.799 -CHL C3 C3 C C 0 69.690 60.582 39.033 -CHL C4 C4 C CH3 0 70.496 60.804 40.294 -CHL C5 C5 C CH2 0 68.198 60.400 39.244 -CHL C6 C6 C CH2 0 67.376 61.690 39.201 -CHL C7 C7 C CH2 0 66.564 62.033 40.460 -CHL C8 C8 C CH1 0 66.029 63.496 40.508 -CHL C9 C9 C CH3 0 66.940 64.410 41.367 -CHL C10 C10 C CH2 0 64.524 63.658 40.878 -CHL C11 C11 C CH2 0 63.796 64.786 40.125 -CHL C12 C12 C CH2 0 62.342 65.047 40.547 -CHL C13 C13 C CH1 0 61.646 66.235 39.808 -CHL C14 C14 C CH3 0 61.878 67.592 40.528 -CHL C15 C15 C CH2 0 60.160 66.024 39.386 -CHL C16 C16 C CH2 0 59.148 65.694 40.506 -CHL C17 C17 C CH2 0 57.687 65.505 40.050 -CHL C18 C18 C CH1 0 56.771 66.759 40.086 -CHL C19 C19 C CH3 0 55.712 66.683 41.204 -CHL C20 C20 C CH3 0 56.119 67.068 38.724 -CHL H1 H1 H H 0 74.826 53.736 39.193 -CHL H2 H2 H H 0 71.702 49.898 43.031 -CHL H3 H3 H H 0 67.674 48.702 38.945 -CHL H67 H67 H H 0 72.742 54.001 34.931 -CHL H68 H68 H H 0 74.345 54.823 36.999 -CHL H4 H4 H H 0 75.820 53.139 36.438 -CHL H5 H5 H H 0 75.251 53.763 35.093 -CHL H6 H6 H H 0 74.703 52.364 35.618 -CHL H7 H7 H H 0 71.355 55.716 35.256 -CHL H8 H8 H H 0 72.754 56.263 35.757 -CHL H9 H9 H H 0 72.074 56.112 37.984 -CHL H10 H10 H H 0 70.725 55.393 37.568 -CHL H11 H11 H H 0 75.258 53.934 42.895 -CHL H12 H12 H H 0 75.463 54.311 41.377 -CHL H13 H13 H H 0 76.253 53.088 41.998 -CHL H14 H14 H H 0 74.802 51.936 44.214 -CHL H15 H15 H H 0 73.590 51.292 45.852 -CHL H16 H16 H H 0 72.315 51.029 44.869 -CHL H17 H17 H H 0 70.500 46.169 42.811 -CHL H18 H18 H H 0 68.898 45.686 41.022 -CHL H19 H19 H H 0 68.181 46.334 39.768 -CHL H20 H20 H H 0 66.627 45.961 41.474 -CHL H21 H21 H H 0 66.735 47.523 41.203 -CHL H22 H22 H H 0 67.460 46.883 42.464 -CHL H23 H23 H H 0 65.840 50.658 36.094 -CHL H24 H24 H H 0 65.938 49.708 37.360 -CHL H25 H25 H H 0 66.421 49.190 35.940 -CHL H26 H26 H H 0 69.715 54.022 34.665 -CHL H27 H27 H H 0 72.016 54.440 32.707 -CHL H28 H28 H H 0 71.445 54.506 31.230 -CHL H29 H29 H H 0 72.223 53.214 31.720 -CHL H30 H30 H H 0 71.527 59.766 36.406 -CHL H31 H31 H H 0 72.218 60.184 37.783 -CHL H32 H32 H H 0 69.607 60.647 37.082 -CHL H33 H33 H H 0 71.414 61.019 40.071 -CHL H34 H34 H H 0 70.479 60.001 40.837 -CHL H35 H35 H H 0 70.117 61.540 40.801 -CHL H36 H36 H H 0 68.048 59.957 40.103 -CHL H37 H37 H H 0 67.853 59.802 38.551 -CHL H38 H38 H H 0 66.755 61.620 38.443 -CHL H39 H39 H H 0 67.987 62.436 39.005 -CHL H40 H40 H H 0 67.128 61.871 41.249 -CHL H41 H41 H H 0 65.809 61.408 40.512 -CHL H42 H42 H H 0 66.098 63.827 39.572 -CHL H43 H43 H H 0 66.615 65.326 41.334 -CHL H44 H44 H H 0 67.850 64.382 41.025 -CHL H45 H45 H H 0 66.935 64.102 42.290 -CHL H46 H46 H H 0 64.446 63.825 41.843 -CHL H47 H47 H H 0 64.052 62.817 40.689 -CHL H48 H48 H H 0 63.805 64.570 39.165 -CHL H49 H49 H H 0 64.307 65.618 40.239 -CHL H50 H50 H H 0 62.324 65.216 41.516 -CHL H51 H51 H H 0 61.828 64.226 40.385 -CHL H52 H52 H H 0 62.106 66.299 38.929 -CHL H53 H53 H H 0 61.481 68.313 40.010 -CHL H54 H54 H H 0 62.832 67.755 40.621 -CHL H55 H55 H H 0 61.469 67.569 41.410 -CHL H56 H56 H H 0 60.134 65.291 38.732 -CHL H69 H69 H H 0 59.850 66.833 38.922 -CHL H57 H57 H H 0 59.181 66.405 41.183 -CHL H70 H70 H H 0 59.432 64.866 40.948 -CHL H58 H58 H H 0 57.289 64.809 40.618 -CHL H59 H59 H H 0 57.697 65.147 39.135 -CHL H60 H60 H H 0 57.343 67.542 40.299 -CHL H61 H61 H H 0 55.185 67.501 41.216 -CHL H62 H62 H H 0 56.153 66.575 42.064 -CHL H63 H63 H H 0 55.123 65.924 41.048 -CHL H64 H64 H H 0 55.549 66.326 38.456 -CHL H65 H65 H H 0 56.812 67.198 38.054 -CHL H66 H66 H H 0 55.585 67.879 38.790 +CHL MG MG MG MG 2.00 71.082 52.229 38.476 +CHL CHA CHA C CR5 0 70.987 54.336 35.678 +CHL CHB CHB C C1 0 74.473 52.613 38.510 +CHL CHC CHC C C1 0 71.128 50.842 41.592 +CHL CHD CHD C C1 0 67.564 52.301 38.597 +CHL NA NA N NRD5 1 72.500 53.330 37.257 +CHL C1A C1A C CR5 0 72.277 54.135 36.153 +CHL C2A C2A C CH1 0 73.556 54.771 35.625 +CHL C3A C3A C CH1 0 74.630 53.834 36.267 +CHL C4A C4A C CR5 0 73.837 53.222 37.419 +CHL CMA CMA C CH3 0 75.197 52.788 35.299 +CHL CAA CAA C CH2 0 73.703 56.288 35.901 +CHL CBA CBA C CH2 0 73.673 56.758 37.363 +CHL CGA CGA C C 0 73.316 58.204 37.585 +CHL O1A O1A O O 0 73.347 59.077 36.741 +CHL O2A O2A O O 0 72.969 58.412 38.876 +CHL NB NB N NRD5 -1 72.591 51.808 39.881 +CHL C1B C1B C CR5 0 73.923 51.973 39.687 +CHL C2B C2B C CR5 0 74.615 51.446 40.774 +CHL C3B C3B C CR5 0 73.665 50.936 41.695 +CHL C4B C4B C CR5 0 72.420 51.166 41.104 +CHL CMB CMB C CH3 0 76.108 51.425 40.970 +CHL CAB CAB C C1 0 74.048 50.272 42.977 +CHL CBB CBB C C2 0 73.380 49.863 44.031 +CHL NC NC N NRD5 1 69.559 51.686 39.882 +CHL C1C C1C C CR5 0 69.813 51.061 41.099 +CHL C2C C2C C CR5 0 68.608 50.712 41.710 +CHL C3C C3C C CR5 0 67.584 51.141 40.815 +CHL C4C C4C C CR5 0 68.199 51.722 39.720 +CHL CMC CMC C C1 0 68.360 50.047 42.980 +CHL OMC OMC O O 0 69.198 49.633 43.753 +CHL CAC CAC C CH2 0 66.099 50.993 41.027 +CHL CBC CBC C CH3 0 65.487 52.187 41.744 +CHL ND ND N NRD5 -1 69.527 53.131 37.450 +CHL C1D C1D C CR5 0 68.155 52.990 37.539 +CHL C2D C2D C CR5 0 67.551 53.652 36.442 +CHL C3D C3D C CR55 0 68.611 54.195 35.673 +CHL C4D C4D C CR55 0 69.787 53.859 36.319 +CHL CMD CMD C CH3 0 66.102 53.779 36.103 +CHL CAD CAD C CR5 0 68.945 54.972 34.476 +CHL OBD OBD O O 0 68.221 55.486 33.634 +CHL CBD CBD C CH1 0 70.521 55.051 34.417 +CHL CGD CGD C C 0 70.976 54.369 33.137 +CHL O1D O1D O O 0 71.029 53.175 33.001 +CHL O2D O2D O O 0 71.292 55.269 32.188 +CHL CED CED C CH3 0 71.725 54.782 30.890 +CHL C1 C1 C CH2 0 72.485 59.650 39.464 +CHL C2 C2 C C1 0 71.049 59.450 39.837 +CHL C3 C3 C C 0 70.340 59.968 40.852 +CHL C4 C4 C CH3 0 70.795 60.990 41.874 +CHL C5 C5 C CH2 0 68.915 59.479 41.046 +CHL C6 C6 C CH2 0 67.858 60.201 40.201 +CHL C7 C7 C CH2 0 67.109 61.351 40.886 +CHL C8 C8 C CH1 0 66.053 62.072 39.992 +CHL C9 C9 C CH3 0 66.582 63.436 39.478 +CHL C10 C10 C CH2 0 64.638 62.188 40.637 +CHL C11 C11 C CH2 0 63.447 62.259 39.655 +CHL C12 C12 C CH2 0 62.200 62.966 40.211 +CHL C13 C13 C CH1 0 60.991 63.074 39.221 +CHL C14 C14 C CH3 0 60.712 64.545 38.812 +CHL C15 C15 C CH2 0 59.683 62.284 39.580 +CHL C16 C16 C CH2 0 58.992 62.593 40.934 +CHL C17 C17 C CH2 0 57.861 63.642 40.967 +CHL C18 C18 C CH1 0 56.409 63.108 40.938 +CHL C19 C19 C CH3 0 55.476 63.987 40.082 +CHL C20 C20 C CH3 0 55.824 62.889 42.350 +CHL H1 H1 H H 0 75.416 52.602 38.472 +CHL H2 H2 H H 0 71.146 50.360 42.402 +CHL H3 H3 H H 0 66.624 52.211 38.535 +CHL H67 H67 H H 0 73.567 54.670 34.637 +CHL H68 H68 H H 0 75.415 54.334 36.616 +CHL H4 H4 H H 0 75.858 52.238 35.759 +CHL H5 H5 H H 0 75.624 53.232 34.542 +CHL H6 H6 H H 0 74.479 52.214 34.972 +CHL H7 H7 H H 0 72.982 56.751 35.416 +CHL H8 H8 H H 0 74.553 56.584 35.503 +CHL H9 H9 H H 0 74.557 56.596 37.756 +CHL H10 H10 H H 0 73.033 56.207 37.863 +CHL H11 H11 H H 0 76.322 51.624 41.896 +CHL H12 H12 H H 0 76.530 52.091 40.406 +CHL H13 H13 H H 0 76.453 50.547 40.743 +CHL H14 H14 H H 0 74.966 50.071 43.069 +CHL H15 H15 H H 0 73.834 49.422 44.730 +CHL H16 H16 H H 0 72.457 50.032 44.107 +CHL H17 H17 H H 0 67.464 49.934 43.240 +CHL H18 H18 H H 0 65.919 50.179 41.551 +CHL H19 H19 H H 0 65.652 50.882 40.156 +CHL H20 H20 H H 0 64.529 52.044 41.858 +CHL H21 H21 H H 0 65.633 52.995 41.217 +CHL H22 H22 H H 0 65.905 52.292 42.619 +CHL H23 H23 H H 0 65.959 54.587 35.583 +CHL H24 H24 H H 0 65.580 53.826 36.922 +CHL H25 H25 H H 0 65.820 53.007 35.585 +CHL H26 H26 H H 0 70.850 55.991 34.427 +CHL H27 H27 H H 0 72.528 54.247 30.998 +CHL H28 H28 H H 0 71.913 55.537 30.310 +CHL H29 H29 H H 0 71.022 54.239 30.498 +CHL H30 H30 H H 0 72.567 60.386 38.820 +CHL H31 H31 H H 0 73.021 59.863 40.257 +CHL H32 H32 H H 0 70.586 58.875 39.247 +CHL H33 H33 H H 0 71.696 61.285 41.680 +CHL H34 H34 H H 0 70.777 60.596 42.760 +CHL H35 H35 H H 0 70.203 61.758 41.854 +CHL H36 H36 H H 0 68.670 59.561 41.990 +CHL H37 H37 H H 0 68.876 58.527 40.826 +CHL H38 H38 H H 0 67.202 59.530 39.911 +CHL H39 H39 H H 0 68.295 60.548 39.392 +CHL H40 H40 H H 0 67.772 62.008 41.195 +CHL H41 H41 H H 0 66.667 60.991 41.686 +CHL H42 H42 H H 0 65.925 61.492 39.194 +CHL H43 H43 H H 0 65.935 63.835 38.871 +CHL H44 H44 H H 0 67.423 63.307 39.007 +CHL H45 H45 H H 0 66.724 64.035 40.231 +CHL H46 H46 H H 0 64.621 62.984 41.213 +CHL H47 H47 H H 0 64.491 61.410 41.218 +CHL H48 H48 H H 0 63.199 61.342 39.403 +CHL H49 H49 H H 0 63.728 62.722 38.835 +CHL H50 H50 H H 0 62.464 63.868 40.498 +CHL H51 H51 H H 0 61.916 62.480 41.016 +CHL H52 H52 H H 0 61.291 62.610 38.394 +CHL H53 H53 H H 0 59.997 64.574 38.152 +CHL H54 H54 H H 0 61.514 64.938 38.429 +CHL H55 H55 H H 0 60.446 65.057 39.594 +CHL H56 H56 H H 0 59.903 61.327 39.573 +CHL H69 H69 H H 0 59.028 62.428 38.861 +CHL H57 H57 H H 0 59.673 62.876 41.580 +CHL H70 H70 H H 0 58.634 61.745 41.281 +CHL H58 H58 H H 0 57.987 64.247 40.204 +CHL H59 H59 H H 0 57.979 64.183 41.778 +CHL H60 H60 H H 0 56.429 62.217 40.500 +CHL H61 H61 H H 0 54.584 63.600 40.062 +CHL H62 H62 H H 0 55.821 64.039 39.174 +CHL H63 H63 H H 0 55.430 64.883 40.459 +CHL H64 H64 H H 0 55.788 63.737 42.825 +CHL H65 H65 H H 0 56.389 62.270 42.843 +CHL H66 H66 H H 0 54.927 62.518 42.282 loop_ _chem_comp_tree.comp_id @@ -316,8 +315,8 @@ _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type CHL CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} CHL CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) -CHL CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) -CHL CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +CHL CHC C(C[5a]C[5a]N[5a])2(H) +CHL CHD C(C[5a]C[5a]N[5a])2(H) CHL NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} CHL C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} CHL C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} @@ -333,21 +332,21 @@ CHL NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} CHL C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} CHL C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} CHL C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} -CHL C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +CHL C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} CHL CMB C(C[5a]C[5a]2)(H)3 CHL CAB C(C[5a]C[5a]2)(CHH)(H) CHL CBB C(CC[5a]H)(H)2 -CHL NC N[5](C[5]C[5]C)2{1|C<3>,1|C<4>} -CHL C1C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>} -CHL C2C C[5](C[5]C[5]C)(C[5]N[5]C)(CHO){1|C<3>} -CHL C3C C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|C<3>} -CHL C4C C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){2|C<3>} -CHL CMC C(C[5]C[5]2)(H)(O) -CHL OMC O(CC[5]H) -CHL CAC C(C[5]C[5]2)(CH3)(H)2 -CHL CBC C(CC[5]HH)(H)3 +CHL NC N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +CHL C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +CHL C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<3>} +CHL C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +CHL C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +CHL CMC C(C[5a]C[5a]2)(H)(O) +CHL OMC O(CC[5a]H) +CHL CAC C(C[5a]C[5a]2)(CH3)(H)2 +CHL CBC C(CC[5a]HH)(H)3 CHL ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} -CHL C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +CHL C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} CHL C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} CHL C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} CHL C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} @@ -380,8 +379,8 @@ CHL C18 C(CCHH)(CH3)2(H) CHL C19 C(CCCH)(H)3 CHL C20 C(CCCH)(H)3 CHL H1 H(CC[5a]C[5]) -CHL H2 H(CC[5a]C[5]) -CHL H3 H(CC[5a]C[5]) +CHL H2 H(CC[5a]2) +CHL H3 H(CC[5a]2) CHL H67 H(C[5]C[5]2C) CHL H68 H(C[5]C[5]2C) CHL H4 H(CC[5]HH) @@ -397,9 +396,9 @@ CHL H13 H(CC[5a]HH) CHL H14 H(CC[5a]C) CHL H15 H(CCH) CHL H16 H(CCH) -CHL H17 H(CC[5]O) -CHL H18 H(CC[5]CH) -CHL H19 H(CC[5]CH) +CHL H17 H(CC[5a]O) +CHL H18 H(CC[5a]CH) +CHL H19 H(CC[5a]CH) CHL H20 H(CCHH) CHL H21 H(CCHH) CHL H22 H(CCHH) @@ -460,19 +459,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CHL MG NA SING n 2.09 0.04 2.09 0.04 -CHL MG NB SING n 2.09 0.04 2.09 0.04 -CHL MG NC SING n 2.09 0.04 2.09 0.04 -CHL MG ND SING n 2.09 0.04 2.09 0.04 +CHL MG NA SINGLE n 2.09 0.04 2.09 0.04 +CHL MG NB SINGLE n 2.09 0.04 2.09 0.04 +CHL MG NC SINGLE n 2.09 0.04 2.09 0.04 +CHL MG ND SINGLE n 2.09 0.04 2.09 0.04 CHL CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 CHL CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 CHL CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 CHL CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 CHL CHB C1B SINGLE n 1.435 0.0190 1.435 0.0190 -CHL CHC C4B SINGLE n 1.414 0.0200 1.414 0.0200 -CHL CHC C1C DOUBLE n 1.390 0.0160 1.390 0.0160 -CHL CHD C4C SINGLE n 1.372 0.0200 1.372 0.0200 -CHL CHD C1D DOUBLE n 1.411 0.0200 1.411 0.0200 +CHL CHC C4B SINGLE n 1.407 0.0200 1.407 0.0200 +CHL CHC C1C DOUBLE n 1.407 0.0200 1.407 0.0200 +CHL CHD C4C SINGLE n 1.393 0.0200 1.393 0.0200 +CHL CHD C1D DOUBLE n 1.393 0.0200 1.393 0.0200 CHL NA C1A DOUBLE n 1.369 0.0152 1.369 0.0152 CHL NA C4A SINGLE n 1.349 0.0124 1.349 0.0124 CHL C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 @@ -493,15 +492,15 @@ CHL C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 CHL C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 CHL C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 CHL CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 -CHL NC C1C SINGLE n 1.361 0.0158 1.361 0.0158 -CHL NC C4C DOUBLE n 1.366 0.0102 1.366 0.0102 -CHL C1C C2C SINGLE n 1.448 0.0200 1.448 0.0200 -CHL C2C C3C DOUBLE n 1.399 0.0192 1.399 0.0192 -CHL C2C CMC SINGLE n 1.448 0.0144 1.448 0.0144 -CHL C3C C4C SINGLE n 1.451 0.0172 1.451 0.0172 -CHL C3C CAC SINGLE n 1.505 0.0100 1.505 0.0100 -CHL CMC OMC DOUBLE n 1.212 0.0100 1.212 0.0100 -CHL CAC CBC SINGLE n 1.519 0.0196 1.519 0.0196 +CHL NC C1C SINGLE y 1.388 0.0142 1.388 0.0142 +CHL NC C4C DOUBLE y 1.350 0.0200 1.350 0.0200 +CHL C1C C2C SINGLE y 1.388 0.0111 1.388 0.0111 +CHL C2C C3C DOUBLE y 1.410 0.0200 1.410 0.0200 +CHL C2C CMC SINGLE n 1.443 0.0123 1.443 0.0123 +CHL C3C C4C SINGLE y 1.375 0.0146 1.375 0.0146 +CHL C3C CAC SINGLE n 1.502 0.0100 1.502 0.0100 +CHL CMC OMC DOUBLE n 1.213 0.0100 1.213 0.0100 +CHL CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 CHL ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 CHL ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 CHL C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 @@ -535,8 +534,8 @@ CHL C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 CHL C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 CHL C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 CHL CHB H1 SINGLE n 1.085 0.0150 0.944 0.0100 -CHL CHC H2 SINGLE n 1.085 0.0150 0.953 0.0193 -CHL CHD H3 SINGLE n 1.085 0.0150 0.953 0.0193 +CHL CHC H2 SINGLE n 1.085 0.0150 0.948 0.0107 +CHL CHD H3 SINGLE n 1.085 0.0150 0.948 0.0107 CHL C2A H67 SINGLE n 1.092 0.0100 0.992 0.0161 CHL C3A H68 SINGLE n 1.092 0.0100 0.994 0.0103 CHL CMA H4 SINGLE n 1.092 0.0100 0.975 0.0200 @@ -552,12 +551,12 @@ CHL CMB H13 SINGLE n 1.092 0.0100 0.971 0.0135 CHL CAB H14 SINGLE n 1.085 0.0150 0.945 0.0100 CHL CBB H15 SINGLE n 1.085 0.0150 0.943 0.0100 CHL CBB H16 SINGLE n 1.085 0.0150 0.943 0.0100 -CHL CMC H17 SINGLE n 1.085 0.0150 0.973 0.0200 -CHL CAC H18 SINGLE n 1.092 0.0100 0.987 0.0188 -CHL CAC H19 SINGLE n 1.092 0.0100 0.987 0.0188 -CHL CBC H20 SINGLE n 1.092 0.0100 0.974 0.0161 -CHL CBC H21 SINGLE n 1.092 0.0100 0.974 0.0161 -CHL CBC H22 SINGLE n 1.092 0.0100 0.974 0.0161 +CHL CMC H17 SINGLE n 1.085 0.0150 0.944 0.0188 +CHL CAC H18 SINGLE n 1.092 0.0100 0.985 0.0107 +CHL CAC H19 SINGLE n 1.092 0.0100 0.985 0.0107 +CHL CBC H20 SINGLE n 1.092 0.0100 0.975 0.0134 +CHL CBC H21 SINGLE n 1.092 0.0100 0.975 0.0134 +CHL CBC H22 SINGLE n 1.092 0.0100 0.975 0.0134 CHL CMD H23 SINGLE n 1.092 0.0100 0.972 0.0113 CHL CMD H24 SINGLE n 1.092 0.0100 0.972 0.0113 CHL CMD H25 SINGLE n 1.092 0.0100 0.972 0.0113 @@ -612,270 +611,278 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CHL C1A CHA C4D 128.223 3.00 -CHL C1A CHA CBD 126.054 1.50 -CHL C4D CHA CBD 105.724 1.50 -CHL C4A CHB C1B 126.280 3.00 -CHL C4A CHB H1 116.721 1.50 -CHL C1B CHB H1 116.999 3.00 -CHL C4B CHC C1C 127.798 1.50 -CHL C4B CHC H2 115.960 3.00 -CHL C1C CHC H2 116.242 1.50 -CHL C4C CHD C1D 127.798 1.50 -CHL C4C CHD H3 116.242 1.50 -CHL C1D CHD H3 115.960 3.00 -CHL C1A NA C4A 108.091 1.50 -CHL CHA C1A NA 120.852 1.50 -CHL CHA C1A C2A 125.976 1.50 -CHL NA C1A C2A 113.172 1.50 -CHL C1A C2A C3A 101.706 1.50 -CHL C1A C2A CAA 112.476 3.00 -CHL C1A C2A H67 110.823 3.00 -CHL C3A C2A CAA 112.326 3.00 -CHL C3A C2A H67 110.493 3.00 -CHL CAA C2A H67 108.352 2.14 -CHL C2A C3A C4A 101.953 1.50 -CHL C2A C3A CMA 112.414 1.50 -CHL C2A C3A H68 110.907 3.00 -CHL C4A C3A CMA 112.951 1.50 -CHL C4A C3A H68 110.632 3.00 -CHL CMA C3A H68 106.927 3.00 -CHL CHB C4A NA 124.242 1.50 -CHL CHB C4A C3A 122.183 2.05 -CHL NA C4A C3A 113.574 1.50 -CHL C3A CMA H4 109.886 1.50 -CHL C3A CMA H5 109.886 1.50 -CHL C3A CMA H6 109.886 1.50 -CHL H4 CMA H5 109.374 2.18 -CHL H4 CMA H6 109.374 2.18 -CHL H5 CMA H6 109.374 2.18 -CHL C2A CAA CBA 114.776 1.50 -CHL C2A CAA H7 108.647 1.50 -CHL C2A CAA H8 108.647 1.50 -CHL CBA CAA H7 108.901 1.50 -CHL CBA CAA H8 108.901 1.50 -CHL H7 CAA H8 107.711 1.50 -CHL CAA CBA CGA 112.753 3.00 -CHL CAA CBA H9 108.907 1.50 -CHL CAA CBA H10 108.907 1.50 -CHL CGA CBA H9 108.908 1.50 -CHL CGA CBA H10 108.908 1.50 -CHL H9 CBA H10 107.539 1.50 -CHL CBA CGA O1A 125.336 1.50 -CHL CBA CGA O2A 111.652 1.50 -CHL O1A CGA O2A 123.012 1.56 -CHL CGA O2A C1 116.186 3.00 -CHL C1B NB C4B 105.796 3.00 -CHL CHB C1B NB 122.477 3.00 -CHL CHB C1B C2B 128.232 3.00 -CHL NB C1B C2B 109.291 1.50 -CHL C1B C2B C3B 108.186 3.00 -CHL C1B C2B CMB 126.778 1.50 -CHL C3B C2B CMB 125.036 3.00 -CHL C2B C3B C4B 107.432 3.00 -CHL C2B C3B CAB 125.770 3.00 -CHL C4B C3B CAB 126.798 3.00 -CHL CHC C4B NB 121.757 3.00 -CHL CHC C4B C3B 128.949 3.00 -CHL NB C4B C3B 109.294 2.29 -CHL C2B CMB H11 109.572 1.50 -CHL C2B CMB H12 109.572 1.50 -CHL C2B CMB H13 109.572 1.50 -CHL H11 CMB H12 109.322 1.87 -CHL H11 CMB H13 109.322 1.87 -CHL H12 CMB H13 109.322 1.87 -CHL C3B CAB CBB 127.109 3.00 -CHL C3B CAB H14 116.019 1.61 -CHL CBB CAB H14 116.872 2.59 -CHL CAB CBB H15 119.970 1.50 -CHL CAB CBB H16 119.970 1.50 -CHL H15 CBB H16 120.061 1.50 -CHL C1C NC C4C 105.101 1.50 -CHL CHC C1C NC 123.222 1.50 -CHL CHC C1C C2C 127.905 3.00 -CHL NC C1C C2C 108.873 2.88 -CHL C1C C2C C3C 107.642 3.00 -CHL C1C C2C CMC 125.933 3.00 -CHL C3C C2C CMC 126.425 3.00 -CHL C2C C3C C4C 107.642 3.00 -CHL C2C C3C CAC 127.309 1.50 -CHL C4C C3C CAC 125.049 1.50 -CHL CHD C4C NC 124.675 1.50 -CHL CHD C4C C3C 124.582 3.00 -CHL NC C4C C3C 110.743 1.53 -CHL C2C CMC OMC 126.022 1.50 -CHL C2C CMC H17 115.449 1.50 -CHL OMC CMC H17 118.529 3.00 -CHL C3C CAC CBC 112.759 2.08 -CHL C3C CAC H18 110.079 3.00 -CHL C3C CAC H19 110.079 3.00 -CHL CBC CAC H18 108.594 3.00 -CHL CBC CAC H19 108.594 3.00 -CHL H18 CAC H19 107.123 3.00 -CHL CAC CBC H20 109.703 3.00 -CHL CAC CBC H21 109.703 3.00 -CHL CAC CBC H22 109.703 3.00 -CHL H20 CBC H21 109.357 2.19 -CHL H20 CBC H22 109.357 2.19 -CHL H21 CBC H22 109.357 2.19 -CHL C1D ND C4D 106.332 3.00 -CHL CHD C1D ND 122.578 3.00 -CHL CHD C1D C2D 128.332 3.00 -CHL ND C1D C2D 109.090 1.50 -CHL C1D C2D C3D 107.688 3.00 -CHL C1D C2D CMD 126.278 3.00 -CHL C3D C2D CMD 126.034 2.54 -CHL C2D C3D C4D 108.166 3.00 -CHL C2D C3D CAD 143.238 2.44 -CHL C4D C3D CAD 108.596 3.00 -CHL CHA C4D ND 138.344 3.00 -CHL CHA C4D C3D 112.932 3.00 -CHL ND C4D C3D 108.723 3.00 -CHL C2D CMD H23 109.553 1.50 -CHL C2D CMD H24 109.553 1.50 -CHL C2D CMD H25 109.553 1.50 -CHL H23 CMD H24 109.464 1.50 -CHL H23 CMD H25 109.464 1.50 -CHL H24 CMD H25 109.464 1.50 -CHL C3D CAD OBD 130.496 1.50 -CHL C3D CAD CBD 106.575 1.50 -CHL OBD CAD CBD 122.928 1.50 -CHL CHA CBD CAD 104.366 1.50 -CHL CHA CBD CGD 112.379 1.50 -CHL CHA CBD H26 109.659 1.50 -CHL CAD CBD CGD 108.936 3.00 -CHL CAD CBD H26 112.478 3.00 -CHL CGD CBD H26 108.997 2.84 -CHL CBD CGD O1D 124.250 1.50 -CHL CBD CGD O2D 112.094 1.50 -CHL O1D CGD O2D 123.655 1.75 -CHL CGD O2D CED 116.110 1.50 -CHL O2D CED H27 109.385 1.50 -CHL O2D CED H28 109.385 1.50 -CHL O2D CED H29 109.385 1.50 -CHL H27 CED H28 109.526 2.98 -CHL H27 CED H29 109.526 2.98 -CHL H28 CED H29 109.526 2.98 -CHL O2A C1 C2 109.743 3.00 -CHL O2A C1 H30 109.337 1.50 -CHL O2A C1 H31 109.337 1.50 -CHL C2 C1 H30 109.744 1.70 -CHL C2 C1 H31 109.744 1.70 -CHL H30 C1 H31 108.530 1.50 -CHL C1 C2 C3 126.687 1.50 -CHL C1 C2 H32 116.859 3.00 -CHL C3 C2 H32 116.454 1.50 -CHL C2 C3 C4 123.136 3.00 -CHL C2 C3 C5 121.464 3.00 -CHL C4 C3 C5 115.400 1.50 -CHL C3 C4 H33 109.593 1.50 -CHL C3 C4 H34 109.593 1.50 -CHL C3 C4 H35 109.593 1.50 -CHL H33 C4 H34 109.310 2.16 -CHL H33 C4 H35 109.310 2.16 -CHL H34 C4 H35 109.310 2.16 -CHL C3 C5 C6 113.665 2.18 -CHL C3 C5 H36 108.787 1.50 -CHL C3 C5 H37 108.787 1.50 -CHL C6 C5 H36 108.443 1.50 -CHL C6 C5 H37 108.443 1.50 -CHL H36 C5 H37 107.670 1.50 -CHL C5 C6 C7 113.945 2.56 -CHL C5 C6 H38 108.455 2.25 -CHL C5 C6 H39 108.455 2.25 -CHL C7 C6 H38 108.686 1.50 -CHL C7 C6 H39 108.686 1.50 -CHL H38 C6 H39 107.566 1.82 -CHL C6 C7 C8 113.555 1.50 -CHL C6 C7 H40 108.411 1.50 -CHL C6 C7 H41 108.411 1.50 -CHL C8 C7 H40 108.535 1.50 -CHL C8 C7 H41 108.535 1.50 -CHL H40 C7 H41 107.516 1.50 -CHL C7 C8 C9 111.582 1.50 -CHL C7 C8 C10 112.181 3.00 -CHL C7 C8 H42 106.964 2.50 -CHL C9 C8 C10 111.582 1.50 -CHL C9 C8 H42 108.047 1.59 -CHL C10 C8 H42 106.964 2.50 -CHL C8 C9 H43 109.709 1.50 -CHL C8 C9 H44 109.709 1.50 -CHL C8 C9 H45 109.709 1.50 -CHL H43 C9 H44 109.390 1.50 -CHL H43 C9 H45 109.390 1.50 -CHL H44 C9 H45 109.390 1.50 -CHL C8 C10 C11 113.555 1.50 -CHL C8 C10 H46 108.535 1.50 -CHL C8 C10 H47 108.535 1.50 -CHL C11 C10 H46 108.411 1.50 -CHL C11 C10 H47 108.411 1.50 -CHL H46 C10 H47 107.516 1.50 -CHL C10 C11 C12 114.412 3.00 -CHL C10 C11 H48 108.686 1.50 -CHL C10 C11 H49 108.686 1.50 -CHL C12 C11 H48 108.686 1.50 -CHL C12 C11 H49 108.686 1.50 -CHL H48 C11 H49 107.566 1.82 -CHL C11 C12 C13 113.555 1.50 -CHL C11 C12 H50 108.411 1.50 -CHL C11 C12 H51 108.411 1.50 -CHL C13 C12 H50 108.535 1.50 -CHL C13 C12 H51 108.535 1.50 -CHL H50 C12 H51 107.516 1.50 -CHL C12 C13 C14 111.582 1.50 -CHL C12 C13 C15 112.181 3.00 -CHL C12 C13 H52 106.964 2.50 -CHL C14 C13 C15 111.582 1.50 -CHL C14 C13 H52 108.047 1.59 -CHL C15 C13 H52 106.964 2.50 -CHL C13 C14 H53 109.709 1.50 -CHL C13 C14 H54 109.709 1.50 -CHL C13 C14 H55 109.709 1.50 -CHL H53 C14 H54 109.390 1.50 -CHL H53 C14 H55 109.390 1.50 -CHL H54 C14 H55 109.390 1.50 -CHL C13 C15 C16 113.555 1.50 -CHL C13 C15 H56 108.535 1.50 -CHL C13 C15 H69 108.535 1.50 -CHL C16 C15 H56 108.411 1.50 -CHL C16 C15 H69 108.411 1.50 -CHL H56 C15 H69 107.516 1.50 -CHL C15 C16 C17 114.412 3.00 -CHL C15 C16 H57 108.686 1.50 -CHL C15 C16 H70 108.686 1.50 -CHL C17 C16 H57 108.686 1.50 -CHL C17 C16 H70 108.686 1.50 -CHL H57 C16 H70 107.566 1.82 -CHL C16 C17 C18 115.401 1.50 -CHL C16 C17 H58 108.411 1.50 -CHL C16 C17 H59 108.411 1.50 -CHL C18 C17 H58 108.450 1.50 -CHL C18 C17 H59 108.450 1.50 -CHL H58 C17 H59 107.516 1.50 -CHL C17 C18 C19 111.499 3.00 -CHL C17 C18 C20 111.499 3.00 -CHL C17 C18 H60 107.743 1.50 -CHL C19 C18 C20 110.647 1.82 -CHL C19 C18 H60 107.962 1.81 -CHL C20 C18 H60 107.962 1.81 -CHL C18 C19 H61 109.527 1.50 -CHL C18 C19 H62 109.527 1.50 -CHL C18 C19 H63 109.527 1.50 -CHL H61 C19 H62 109.390 1.50 -CHL H61 C19 H63 109.390 1.50 -CHL H62 C19 H63 109.390 1.50 -CHL C18 C20 H64 109.527 1.50 -CHL C18 C20 H65 109.527 1.50 -CHL C18 C20 H66 109.527 1.50 -CHL H64 C20 H65 109.390 1.50 -CHL H64 C20 H66 109.390 1.50 -CHL H65 C20 H66 109.390 1.50 -CHL NB MG NC 90.007 5.000 -CHL NB MG NA 90.000 5.000 -CHL NB MG ND 180.000 5.000 -CHL NC MG NA 180.000 5.000 -CHL NC MG ND 90.000 5.000 -CHL NA MG ND 90.000 5.000 +CHL MG NA C1A 125.9545 5.0 +CHL MG NA C4A 125.9545 5.0 +CHL MG NB C1B 127.1020 5.0 +CHL MG NB C4B 127.1020 5.0 +CHL MG NC C1C 127.1020 5.0 +CHL MG NC C4C 127.1020 5.0 +CHL MG ND C1D 126.8340 5.0 +CHL MG ND C4D 126.8340 5.0 +CHL C1A CHA C4D 128.223 3.00 +CHL C1A CHA CBD 126.054 1.50 +CHL C4D CHA CBD 105.724 1.50 +CHL C4A CHB C1B 126.280 3.00 +CHL C4A CHB H1 116.721 1.50 +CHL C1B CHB H1 116.999 3.00 +CHL C4B CHC C1C 124.237 3.00 +CHL C4B CHC H2 117.882 3.00 +CHL C1C CHC H2 117.882 3.00 +CHL C4C CHD C1D 124.237 3.00 +CHL C4C CHD H3 117.882 3.00 +CHL C1D CHD H3 117.882 3.00 +CHL C1A NA C4A 108.091 1.50 +CHL CHA C1A NA 120.852 1.50 +CHL CHA C1A C2A 125.976 1.50 +CHL NA C1A C2A 113.172 1.50 +CHL C1A C2A C3A 101.706 1.50 +CHL C1A C2A CAA 112.476 3.00 +CHL C1A C2A H67 110.823 3.00 +CHL C3A C2A CAA 112.326 3.00 +CHL C3A C2A H67 110.493 3.00 +CHL CAA C2A H67 108.352 2.14 +CHL C2A C3A C4A 101.953 1.50 +CHL C2A C3A CMA 112.414 1.50 +CHL C2A C3A H68 110.907 3.00 +CHL C4A C3A CMA 112.951 1.50 +CHL C4A C3A H68 110.632 3.00 +CHL CMA C3A H68 106.927 3.00 +CHL CHB C4A NA 124.242 1.50 +CHL CHB C4A C3A 122.183 2.05 +CHL NA C4A C3A 113.574 1.50 +CHL C3A CMA H4 109.886 1.50 +CHL C3A CMA H5 109.886 1.50 +CHL C3A CMA H6 109.886 1.50 +CHL H4 CMA H5 109.374 2.18 +CHL H4 CMA H6 109.374 2.18 +CHL H5 CMA H6 109.374 2.18 +CHL C2A CAA CBA 114.776 1.50 +CHL C2A CAA H7 108.647 1.50 +CHL C2A CAA H8 108.647 1.50 +CHL CBA CAA H7 108.901 1.50 +CHL CBA CAA H8 108.901 1.50 +CHL H7 CAA H8 107.711 1.50 +CHL CAA CBA CGA 112.753 3.00 +CHL CAA CBA H9 108.907 1.50 +CHL CAA CBA H10 108.907 1.50 +CHL CGA CBA H9 108.908 1.50 +CHL CGA CBA H10 108.908 1.50 +CHL H9 CBA H10 107.539 1.50 +CHL CBA CGA O1A 125.336 1.50 +CHL CBA CGA O2A 111.652 1.50 +CHL O1A CGA O2A 123.012 1.56 +CHL CGA O2A C1 116.186 3.00 +CHL C1B NB C4B 105.796 3.00 +CHL CHB C1B NB 122.477 3.00 +CHL CHB C1B C2B 128.232 3.00 +CHL NB C1B C2B 109.291 1.50 +CHL C1B C2B C3B 108.186 3.00 +CHL C1B C2B CMB 126.778 1.50 +CHL C3B C2B CMB 125.036 3.00 +CHL C2B C3B C4B 107.432 3.00 +CHL C2B C3B CAB 125.770 3.00 +CHL C4B C3B CAB 126.798 3.00 +CHL CHC C4B NB 121.757 3.00 +CHL CHC C4B C3B 128.949 3.00 +CHL NB C4B C3B 109.294 2.29 +CHL C2B CMB H11 109.572 1.50 +CHL C2B CMB H12 109.572 1.50 +CHL C2B CMB H13 109.572 1.50 +CHL H11 CMB H12 109.322 1.87 +CHL H11 CMB H13 109.322 1.87 +CHL H12 CMB H13 109.322 1.87 +CHL C3B CAB CBB 127.109 3.00 +CHL C3B CAB H14 116.019 1.61 +CHL CBB CAB H14 116.872 2.59 +CHL CAB CBB H15 119.970 1.50 +CHL CAB CBB H16 119.970 1.50 +CHL H15 CBB H16 120.061 1.50 +CHL C1C NC C4C 105.796 3.00 +CHL CHC C1C NC 121.757 3.00 +CHL CHC C1C C2C 128.949 3.00 +CHL NC C1C C2C 109.294 2.29 +CHL C1C C2C C3C 107.432 3.00 +CHL C1C C2C CMC 128.419 3.00 +CHL C3C C2C CMC 124.148 3.00 +CHL C2C C3C C4C 108.186 3.00 +CHL C2C C3C CAC 125.741 1.55 +CHL C4C C3C CAC 126.072 3.00 +CHL CHD C4C NC 122.477 3.00 +CHL CHD C4C C3C 128.232 3.00 +CHL NC C4C C3C 109.291 1.50 +CHL C2C CMC OMC 125.241 2.01 +CHL C2C CMC H17 117.196 1.50 +CHL OMC CMC H17 117.560 1.50 +CHL C3C CAC CBC 112.705 1.50 +CHL C3C CAC H18 109.068 1.50 +CHL C3C CAC H19 109.068 1.50 +CHL CBC CAC H18 108.996 1.50 +CHL CBC CAC H19 108.996 1.50 +CHL H18 CAC H19 107.849 1.50 +CHL CAC CBC H20 109.532 1.50 +CHL CAC CBC H21 109.532 1.50 +CHL CAC CBC H22 109.532 1.50 +CHL H20 CBC H21 109.323 2.47 +CHL H20 CBC H22 109.323 2.47 +CHL H21 CBC H22 109.323 2.47 +CHL C1D ND C4D 106.332 3.00 +CHL CHD C1D ND 122.578 3.00 +CHL CHD C1D C2D 128.332 3.00 +CHL ND C1D C2D 109.090 1.50 +CHL C1D C2D C3D 107.688 3.00 +CHL C1D C2D CMD 126.278 3.00 +CHL C3D C2D CMD 126.034 2.54 +CHL C2D C3D C4D 108.166 3.00 +CHL C2D C3D CAD 143.238 2.44 +CHL C4D C3D CAD 108.596 3.00 +CHL CHA C4D ND 138.344 3.00 +CHL CHA C4D C3D 112.932 3.00 +CHL ND C4D C3D 108.723 3.00 +CHL C2D CMD H23 109.553 1.50 +CHL C2D CMD H24 109.553 1.50 +CHL C2D CMD H25 109.553 1.50 +CHL H23 CMD H24 109.464 1.50 +CHL H23 CMD H25 109.464 1.50 +CHL H24 CMD H25 109.464 1.50 +CHL C3D CAD OBD 130.496 1.50 +CHL C3D CAD CBD 106.575 1.50 +CHL OBD CAD CBD 122.928 1.50 +CHL CHA CBD CAD 104.366 1.50 +CHL CHA CBD CGD 112.379 1.50 +CHL CHA CBD H26 109.659 1.50 +CHL CAD CBD CGD 108.936 3.00 +CHL CAD CBD H26 112.478 3.00 +CHL CGD CBD H26 108.997 2.84 +CHL CBD CGD O1D 124.250 1.50 +CHL CBD CGD O2D 112.094 1.50 +CHL O1D CGD O2D 123.655 1.75 +CHL CGD O2D CED 116.110 1.50 +CHL O2D CED H27 109.385 1.50 +CHL O2D CED H28 109.385 1.50 +CHL O2D CED H29 109.385 1.50 +CHL H27 CED H28 109.526 2.98 +CHL H27 CED H29 109.526 2.98 +CHL H28 CED H29 109.526 2.98 +CHL O2A C1 C2 109.743 3.00 +CHL O2A C1 H30 109.337 1.50 +CHL O2A C1 H31 109.337 1.50 +CHL C2 C1 H30 109.744 1.70 +CHL C2 C1 H31 109.744 1.70 +CHL H30 C1 H31 108.530 1.50 +CHL C1 C2 C3 126.687 1.50 +CHL C1 C2 H32 116.859 3.00 +CHL C3 C2 H32 116.454 1.50 +CHL C2 C3 C4 123.136 3.00 +CHL C2 C3 C5 121.464 3.00 +CHL C4 C3 C5 115.400 1.50 +CHL C3 C4 H33 109.593 1.50 +CHL C3 C4 H34 109.593 1.50 +CHL C3 C4 H35 109.593 1.50 +CHL H33 C4 H34 109.310 2.16 +CHL H33 C4 H35 109.310 2.16 +CHL H34 C4 H35 109.310 2.16 +CHL C3 C5 C6 113.665 2.18 +CHL C3 C5 H36 108.787 1.50 +CHL C3 C5 H37 108.787 1.50 +CHL C6 C5 H36 108.443 1.50 +CHL C6 C5 H37 108.443 1.50 +CHL H36 C5 H37 107.670 1.50 +CHL C5 C6 C7 113.945 2.56 +CHL C5 C6 H38 108.455 2.25 +CHL C5 C6 H39 108.455 2.25 +CHL C7 C6 H38 108.686 1.50 +CHL C7 C6 H39 108.686 1.50 +CHL H38 C6 H39 107.566 1.82 +CHL C6 C7 C8 113.555 1.50 +CHL C6 C7 H40 108.411 1.50 +CHL C6 C7 H41 108.411 1.50 +CHL C8 C7 H40 108.535 1.50 +CHL C8 C7 H41 108.535 1.50 +CHL H40 C7 H41 107.516 1.50 +CHL C7 C8 C9 111.582 1.50 +CHL C7 C8 C10 112.181 3.00 +CHL C7 C8 H42 106.964 2.50 +CHL C9 C8 C10 111.582 1.50 +CHL C9 C8 H42 108.047 1.59 +CHL C10 C8 H42 106.964 2.50 +CHL C8 C9 H43 109.709 1.50 +CHL C8 C9 H44 109.709 1.50 +CHL C8 C9 H45 109.709 1.50 +CHL H43 C9 H44 109.390 1.50 +CHL H43 C9 H45 109.390 1.50 +CHL H44 C9 H45 109.390 1.50 +CHL C8 C10 C11 113.555 1.50 +CHL C8 C10 H46 108.535 1.50 +CHL C8 C10 H47 108.535 1.50 +CHL C11 C10 H46 108.411 1.50 +CHL C11 C10 H47 108.411 1.50 +CHL H46 C10 H47 107.516 1.50 +CHL C10 C11 C12 114.412 3.00 +CHL C10 C11 H48 108.686 1.50 +CHL C10 C11 H49 108.686 1.50 +CHL C12 C11 H48 108.686 1.50 +CHL C12 C11 H49 108.686 1.50 +CHL H48 C11 H49 107.566 1.82 +CHL C11 C12 C13 113.555 1.50 +CHL C11 C12 H50 108.411 1.50 +CHL C11 C12 H51 108.411 1.50 +CHL C13 C12 H50 108.535 1.50 +CHL C13 C12 H51 108.535 1.50 +CHL H50 C12 H51 107.516 1.50 +CHL C12 C13 C14 111.582 1.50 +CHL C12 C13 C15 112.181 3.00 +CHL C12 C13 H52 106.964 2.50 +CHL C14 C13 C15 111.582 1.50 +CHL C14 C13 H52 108.047 1.59 +CHL C15 C13 H52 106.964 2.50 +CHL C13 C14 H53 109.709 1.50 +CHL C13 C14 H54 109.709 1.50 +CHL C13 C14 H55 109.709 1.50 +CHL H53 C14 H54 109.390 1.50 +CHL H53 C14 H55 109.390 1.50 +CHL H54 C14 H55 109.390 1.50 +CHL C13 C15 C16 113.555 1.50 +CHL C13 C15 H56 108.535 1.50 +CHL C13 C15 H69 108.535 1.50 +CHL C16 C15 H56 108.411 1.50 +CHL C16 C15 H69 108.411 1.50 +CHL H56 C15 H69 107.516 1.50 +CHL C15 C16 C17 114.412 3.00 +CHL C15 C16 H57 108.686 1.50 +CHL C15 C16 H70 108.686 1.50 +CHL C17 C16 H57 108.686 1.50 +CHL C17 C16 H70 108.686 1.50 +CHL H57 C16 H70 107.566 1.82 +CHL C16 C17 C18 115.401 1.50 +CHL C16 C17 H58 108.411 1.50 +CHL C16 C17 H59 108.411 1.50 +CHL C18 C17 H58 108.450 1.50 +CHL C18 C17 H59 108.450 1.50 +CHL H58 C17 H59 107.516 1.50 +CHL C17 C18 C19 111.499 3.00 +CHL C17 C18 C20 111.499 3.00 +CHL C17 C18 H60 107.743 1.50 +CHL C19 C18 C20 110.647 1.82 +CHL C19 C18 H60 107.962 1.81 +CHL C20 C18 H60 107.962 1.81 +CHL C18 C19 H61 109.527 1.50 +CHL C18 C19 H62 109.527 1.50 +CHL C18 C19 H63 109.527 1.50 +CHL H61 C19 H62 109.390 1.50 +CHL H61 C19 H63 109.390 1.50 +CHL H62 C19 H63 109.390 1.50 +CHL C18 C20 H64 109.527 1.50 +CHL C18 C20 H65 109.527 1.50 +CHL C18 C20 H66 109.527 1.50 +CHL H64 C20 H65 109.390 1.50 +CHL H64 C20 H66 109.390 1.50 +CHL H65 C20 H66 109.390 1.50 +CHL NC MG NB 87.68 4.56 +CHL NC MG ND 87.68 4.56 +CHL NC MG NA 156.75 5.59 +CHL NB MG ND 156.75 5.59 +CHL NB MG NA 87.68 4.56 +CHL ND MG NA 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -887,94 +894,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CHL sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 -CHL sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 -CHL sp2_sp3_23 C1A CHA CBD CGD -60.000 20.0 6 -CHL sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 -CHL sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 -CHL sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 -CHL sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -CHL sp2_sp2_83 CBA CGA O2A C1 180.000 5.0 2 -CHL sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 -CHL const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 -CHL const_85 C3B C4B NB C1B 0.000 0.0 1 -CHL const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 -CHL const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 -CHL const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 -CHL const_12 CMB C2B C3B CAB 0.000 0.0 1 -CHL sp2_sp3_31 C1B C2B CMB H11 150.000 20.0 6 -CHL const_13 C2B C3B C4B NB 0.000 0.0 1 -CHL const_16 CAB C3B C4B CHC 0.000 0.0 1 -CHL sp2_sp2_87 C2B C3B CAB CBB 180.000 5.0 2 -CHL sp2_sp2_90 C4B C3B CAB H14 180.000 5.0 2 -CHL sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 -CHL sp2_sp2_64 NB C1B CHB H1 180.000 5.0 2 -CHL sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 -CHL sp2_sp2_60 NA C4A CHB H1 180.000 5.0 2 -CHL sp2_sp2_91 C3B CAB CBB H15 180.000 5.0 2 -CHL sp2_sp2_94 H14 CAB CBB H16 180.000 5.0 2 -CHL sp2_sp2_17 C2C C1C NC C4C 0.000 5.0 1 -CHL sp2_sp2_95 C3C C4C NC C1C 0.000 5.0 1 -CHL sp2_sp2_19 NC C1C C2C C3C 0.000 5.0 1 -CHL sp2_sp2_22 CHC C1C C2C CMC 0.000 5.0 1 -CHL sp2_sp2_23 C1C C2C C3C C4C 0.000 5.0 1 -CHL sp2_sp2_26 CMC C2C C3C CAC 0.000 5.0 1 -CHL sp2_sp2_97 C1C C2C CMC OMC 180.000 5.0 2 -CHL sp2_sp2_100 C3C C2C CMC H17 180.000 5.0 2 -CHL sp2_sp2_27 C2C C3C C4C NC 0.000 5.0 1 -CHL sp2_sp2_30 CAC C3C C4C CHD 0.000 5.0 1 -CHL sp2_sp3_38 C2C C3C CAC CBC -90.000 20.0 6 -CHL sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 -CHL sp2_sp2_68 NB C4B CHC H2 180.000 5.0 2 -CHL sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 -CHL sp2_sp2_72 NC C1C CHC H2 180.000 5.0 2 -CHL sp3_sp3_40 C3C CAC CBC H20 180.000 10.0 3 -CHL const_31 C2D C1D ND C4D 0.000 0.0 1 -CHL const_101 C3D C4D ND C1D 0.000 0.0 1 -CHL const_33 ND C1D C2D C3D 0.000 0.0 1 -CHL const_36 CHD C1D C2D CMD 0.000 0.0 1 -CHL const_37 C1D C2D C3D C4D 0.000 0.0 1 -CHL const_40 CMD C2D C3D CAD 0.000 0.0 1 -CHL sp2_sp3_43 C1D C2D CMD H23 150.000 20.0 6 -CHL const_41 C2D C3D C4D ND 0.000 0.0 1 -CHL const_44 CAD C3D C4D CHA 0.000 0.0 1 -CHL sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 -CHL sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 -CHL sp2_sp3_17 OBD CAD CBD CGD -60.000 20.0 6 -CHL sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 -CHL sp2_sp2_76 NC C4C CHD H3 180.000 5.0 2 -CHL sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 -CHL sp2_sp2_80 ND C1D CHD H3 180.000 5.0 2 -CHL sp2_sp3_49 O1D CGD CBD CHA 0.000 20.0 6 -CHL sp2_sp2_103 CBD CGD O2D CED 180.000 5.0 2 -CHL sp3_sp3_50 H27 CED O2D CGD -60.000 20.0 3 -CHL sp2_sp3_56 C3 C2 C1 O2A 120.000 20.0 6 -CHL sp2_sp2_105 C1 C2 C3 C5 180.000 5.0 2 -CHL sp2_sp2_108 H32 C2 C3 C4 180.000 5.0 2 -CHL sp2_sp3_61 C2 C3 C4 H33 0.000 20.0 6 -CHL sp2_sp3_68 C2 C3 C5 C6 120.000 20.0 6 -CHL sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 -CHL sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -CHL sp2_sp2_81 C3A C4A NA C1A 0.000 5.0 1 -CHL sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 -CHL sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 -CHL sp3_sp3_80 C7 C8 C9 H43 180.000 10.0 3 -CHL sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 -CHL sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 -CHL sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 -CHL sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 -CHL sp3_sp3_125 C12 C13 C14 H53 180.000 10.0 3 -CHL sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 -CHL sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 -CHL sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 -CHL sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 -CHL sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 -CHL sp3_sp3_170 C17 C18 C19 H61 180.000 10.0 3 -CHL sp3_sp3_182 C17 C18 C20 H64 60.000 10.0 3 -CHL sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 -CHL sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 -CHL sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -CHL sp3_sp3_19 C2A C3A CMA H4 180.000 10.0 3 +CHL sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +CHL sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +CHL sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +CHL sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CHL sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +CHL sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +CHL sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +CHL const_0 CHB C1B NB C4B 180.000 0.0 1 +CHL const_1 CHC C4B NB C1B 180.000 0.0 1 +CHL const_2 CHB C1B C2B CMB 0.000 0.0 1 +CHL const_3 CMB C2B C3B CAB 0.000 0.0 1 +CHL sp2_sp3_4 C1B C2B CMB H11 150.000 20.0 6 +CHL const_4 CAB C3B C4B CHC 0.000 0.0 1 +CHL sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +CHL sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +CHL sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +CHL sp2_sp2_7 C3B CAB CBB H15 180.000 5.0 2 +CHL const_5 CHC C1C NC C4C 180.000 0.0 1 +CHL const_6 CHD C4C NC C1C 180.000 0.0 1 +CHL const_7 CHC C1C C2C CMC 0.000 0.0 1 +CHL const_8 CMC C2C C3C CAC 0.000 0.0 1 +CHL sp2_sp2_8 C1C C2C CMC OMC 180.000 5.0 2 +CHL const_9 CAC C3C C4C CHD 0.000 0.0 1 +CHL sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +CHL sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +CHL sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +CHL sp3_sp3_2 C3C CAC CBC H20 180.000 10.0 3 +CHL const_10 CHD C1D ND C4D 180.000 0.0 1 +CHL const_11 CHA C4D ND C1D 180.000 0.0 1 +CHL const_12 CHD C1D C2D CMD 0.000 0.0 1 +CHL const_13 CMD C2D C3D C4D 180.000 0.0 1 +CHL sp2_sp3_6 C1D C2D CMD H23 150.000 20.0 6 +CHL const_14 C2D C3D C4D CHA 180.000 0.0 1 +CHL sp2_sp2_11 C2D C3D CAD OBD 0.000 5.0 1 +CHL sp2_sp3_7 OBD CAD CBD CGD -60.000 20.0 6 +CHL sp2_sp2_12 NC C4C CHD C1D 0.000 5.0 2 +CHL sp2_sp2_13 ND C1D CHD C4C 0.000 5.0 2 +CHL sp2_sp3_8 O1D CGD CBD CHA 0.000 20.0 6 +CHL sp2_sp2_14 O1D CGD O2D CED 0.000 5.0 2 +CHL sp2_sp3_9 H27 CED O2D CGD -60.000 20.0 3 +CHL sp2_sp3_10 C3 C2 C1 O2A 120.000 20.0 6 +CHL sp2_sp2_15 C1 C2 C3 C4 0.000 5.0 2 +CHL sp2_sp3_11 C2 C3 C4 H33 0.000 20.0 6 +CHL sp2_sp3_12 C2 C3 C5 C6 120.000 20.0 6 +CHL sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +CHL sp2_sp2_16 CHA C1A NA C4A 180.000 5.0 1 +CHL sp2_sp2_17 CHB C4A NA C1A 180.000 5.0 1 +CHL sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +CHL sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +CHL sp3_sp3_6 C7 C8 C9 H43 180.000 10.0 3 +CHL sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +CHL sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +CHL sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +CHL sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +CHL sp3_sp3_11 C12 C13 C14 H53 180.000 10.0 3 +CHL sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +CHL sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +CHL sp2_sp3_13 CHA C1A C2A CAA -60.000 20.0 6 +CHL sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +CHL sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +CHL sp3_sp3_16 C17 C18 C19 H61 180.000 10.0 3 +CHL sp3_sp3_17 C17 C18 C20 H64 60.000 10.0 3 +CHL sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +CHL sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +CHL sp2_sp3_14 CHB C4A C3A CMA -60.000 20.0 6 +CHL sp3_sp3_20 C2A C3A CMA H4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -996,6 +981,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CHL plan-18 MG 0.060 +CHL plan-18 NA 0.060 +CHL plan-18 C1A 0.060 +CHL plan-18 C4A 0.060 +CHL plan-19 MG 0.060 +CHL plan-19 NB 0.060 +CHL plan-19 C1B 0.060 +CHL plan-19 C4B 0.060 +CHL plan-20 MG 0.060 +CHL plan-20 NC 0.060 +CHL plan-20 C1C 0.060 +CHL plan-20 C4C 0.060 +CHL plan-21 MG 0.060 +CHL plan-21 ND 0.060 +CHL plan-21 C1D 0.060 +CHL plan-21 C4D 0.060 CHL plan-1 C1B 0.020 CHL plan-1 C2B 0.020 CHL plan-1 C3B 0.020 @@ -1005,94 +1006,119 @@ CHL plan-1 CHB 0.020 CHL plan-1 CHC 0.020 CHL plan-1 CMB 0.020 CHL plan-1 NB 0.020 -CHL plan-2 C1D 0.020 -CHL plan-2 C2D 0.020 -CHL plan-2 C3D 0.020 -CHL plan-2 C4D 0.020 -CHL plan-2 CAD 0.020 -CHL plan-2 CHA 0.020 +CHL plan-2 C1C 0.020 +CHL plan-2 C2C 0.020 +CHL plan-2 C3C 0.020 +CHL plan-2 C4C 0.020 +CHL plan-2 CAC 0.020 +CHL plan-2 CHC 0.020 CHL plan-2 CHD 0.020 -CHL plan-2 CMD 0.020 -CHL plan-2 ND 0.020 -CHL plan-3 C1A 0.020 +CHL plan-2 CMC 0.020 +CHL plan-2 NC 0.020 +CHL plan-3 C1D 0.020 +CHL plan-3 C2D 0.020 +CHL plan-3 C3D 0.020 CHL plan-3 C4D 0.020 -CHL plan-3 CBD 0.020 +CHL plan-3 CAD 0.020 CHL plan-3 CHA 0.020 -CHL plan-4 C1B 0.020 -CHL plan-4 C4A 0.020 -CHL plan-4 CHB 0.020 -CHL plan-4 H1 0.020 -CHL plan-5 C1C 0.020 -CHL plan-5 C4B 0.020 -CHL plan-5 CHC 0.020 -CHL plan-5 H2 0.020 -CHL plan-6 C1D 0.020 -CHL plan-6 C4C 0.020 -CHL plan-6 CHD 0.020 -CHL plan-6 H3 0.020 -CHL plan-7 C1A 0.020 -CHL plan-7 C2A 0.020 -CHL plan-7 CHA 0.020 -CHL plan-7 NA 0.020 -CHL plan-8 C3A 0.020 -CHL plan-8 C4A 0.020 -CHL plan-8 CHB 0.020 +CHL plan-3 CHD 0.020 +CHL plan-3 CMD 0.020 +CHL plan-3 ND 0.020 +CHL plan-4 C1A 0.020 +CHL plan-4 C4D 0.020 +CHL plan-4 CBD 0.020 +CHL plan-4 CHA 0.020 +CHL plan-5 C1B 0.020 +CHL plan-5 C4A 0.020 +CHL plan-5 CHB 0.020 +CHL plan-5 H1 0.020 +CHL plan-6 C1C 0.020 +CHL plan-6 C4B 0.020 +CHL plan-6 CHC 0.020 +CHL plan-6 H2 0.020 +CHL plan-7 C1D 0.020 +CHL plan-7 C4C 0.020 +CHL plan-7 CHD 0.020 +CHL plan-7 H3 0.020 +CHL plan-8 C1A 0.020 +CHL plan-8 C2A 0.020 +CHL plan-8 CHA 0.020 CHL plan-8 NA 0.020 -CHL plan-9 CBA 0.020 -CHL plan-9 CGA 0.020 -CHL plan-9 O1A 0.020 -CHL plan-9 O2A 0.020 -CHL plan-10 C3B 0.020 -CHL plan-10 CAB 0.020 -CHL plan-10 CBB 0.020 -CHL plan-10 H14 0.020 +CHL plan-9 C3A 0.020 +CHL plan-9 C4A 0.020 +CHL plan-9 CHB 0.020 +CHL plan-9 NA 0.020 +CHL plan-10 CBA 0.020 +CHL plan-10 CGA 0.020 +CHL plan-10 O1A 0.020 +CHL plan-10 O2A 0.020 +CHL plan-11 C3B 0.020 CHL plan-11 CAB 0.020 CHL plan-11 CBB 0.020 -CHL plan-11 H15 0.020 -CHL plan-11 H16 0.020 -CHL plan-12 C1C 0.020 -CHL plan-12 C2C 0.020 -CHL plan-12 CHC 0.020 -CHL plan-12 NC 0.020 -CHL plan-13 C1C 0.020 +CHL plan-11 H14 0.020 +CHL plan-12 CAB 0.020 +CHL plan-12 CBB 0.020 +CHL plan-12 H15 0.020 +CHL plan-12 H16 0.020 CHL plan-13 C2C 0.020 -CHL plan-13 C3C 0.020 CHL plan-13 CMC 0.020 -CHL plan-14 C2C 0.020 -CHL plan-14 C3C 0.020 -CHL plan-14 C4C 0.020 -CHL plan-14 CAC 0.020 -CHL plan-15 C3C 0.020 -CHL plan-15 C4C 0.020 -CHL plan-15 CHD 0.020 -CHL plan-15 NC 0.020 -CHL plan-16 C2C 0.020 -CHL plan-16 CMC 0.020 -CHL plan-16 H17 0.020 -CHL plan-16 OMC 0.020 -CHL plan-17 C3D 0.020 -CHL plan-17 CAD 0.020 -CHL plan-17 CBD 0.020 -CHL plan-17 OBD 0.020 -CHL plan-18 CBD 0.020 -CHL plan-18 CGD 0.020 -CHL plan-18 O1D 0.020 -CHL plan-18 O2D 0.020 -CHL plan-19 C1 0.020 -CHL plan-19 C2 0.020 -CHL plan-19 C3 0.020 -CHL plan-19 H32 0.020 -CHL plan-20 C2 0.020 -CHL plan-20 C3 0.020 -CHL plan-20 C4 0.020 -CHL plan-20 C5 0.020 +CHL plan-13 H17 0.020 +CHL plan-13 OMC 0.020 +CHL plan-14 C3D 0.020 +CHL plan-14 CAD 0.020 +CHL plan-14 CBD 0.020 +CHL plan-14 OBD 0.020 +CHL plan-15 CBD 0.020 +CHL plan-15 CGD 0.020 +CHL plan-15 O1D 0.020 +CHL plan-15 O2D 0.020 +CHL plan-16 C1 0.020 +CHL plan-16 C2 0.020 +CHL plan-16 C3 0.020 +CHL plan-16 H32 0.020 +CHL plan-17 C2 0.020 +CHL plan-17 C3 0.020 +CHL plan-17 C4 0.020 +CHL plan-17 C5 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CHL ring-1 CHA NO +CHL ring-1 C3D NO +CHL ring-1 C4D NO +CHL ring-1 CAD NO +CHL ring-1 CBD NO +CHL ring-2 NB YES +CHL ring-2 C1B YES +CHL ring-2 C2B YES +CHL ring-2 C3B YES +CHL ring-2 C4B YES +CHL ring-3 NC YES +CHL ring-3 C1C YES +CHL ring-3 C2C YES +CHL ring-3 C3C YES +CHL ring-3 C4C YES +CHL ring-4 ND YES +CHL ring-4 C1D YES +CHL ring-4 C2D YES +CHL ring-4 C3D YES +CHL ring-4 C4D YES +CHL ring-5 NA NO +CHL ring-5 C1A NO +CHL ring-5 C2A NO +CHL ring-5 C3A NO +CHL ring-5 C4A NO loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CHL acedrg 284 "dictionary generator" -CHL acedrg_database 12 "data source" -CHL rdkit 2019.09.1 "Chemoinformatics tool" -CHL servalcat 0.4.62 'optimization tool' +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CHL acedrg 311 'dictionary generator' +CHL 'acedrg_database' 12 'data source' +CHL rdkit 2019.09.1 'Chemoinformatics tool' +CHL servalcat 0.4.93 'optimization tool' +CHL metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CJI.cif b/c/CJI.cif index 251e680e6c..4a856037ca 100644 --- a/c/CJI.cif +++ b/c/CJI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CJI CJI "cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 23 13 . data_comp_CJI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CJI RH3 RH3 RH RH 3.00 29.785 -11.123 14.606 -CJI RH4 RH4 RH RH 3.00 31.155 -9.427 15.166 -CJI O9 O9 O O -1 31.251 -10.752 13.163 -CJI O12 O12 O O 0 28.623 -9.875 13.396 -CJI O14 O14 O O -1 30.897 -12.521 15.689 -CJI O15 O15 O O -1 32.184 -7.645 14.152 -CJI O11 O11 O OC -1 29.109 -8.377 14.950 -CJI O10 O10 O O -1 33.206 -10.439 15.458 -CJI C1 C1 C C 0 28.532 -8.731 13.897 -CJI C2 C2 C CH3 0 27.673 -7.715 13.196 -CJI N1 N1 N NRD5 -1 28.198 -11.568 15.933 -CJI N2 N2 N NRD5 0 26.107 -11.661 16.705 -CJI C3 C3 C CR15 0 26.913 -11.212 15.720 -CJI C4 C4 C CR15 0 26.928 -12.327 17.569 -CJI C5 C5 C CR15 0 28.185 -12.272 17.107 -CJI HO9 HO9 H H 0 30.888 -10.373 12.474 -CJI H1 H1 H H 0 30.516 -13.297 15.636 -CJI H2 H2 H H 0 31.587 -7.138 13.782 -CJI H3 H3 H H 0 33.145 -11.040 16.078 -CJI H5 H5 H H 0 27.275 -8.112 12.407 -CJI H6 H6 H H 0 28.215 -6.956 12.934 -CJI H7 H7 H H 0 26.971 -7.416 13.793 -CJI H8 H8 H H 0 26.617 -10.714 14.980 -CJI H9 H9 H H 0 26.654 -12.755 18.362 -CJI H10 H10 H H 0 28.938 -12.655 17.522 +CJI RH3 RH3 RH RH 3.00 29.659 -10.978 14.809 +CJI RH4 RH4 RH RH 3.00 29.695 -9.070 16.260 +CJI O9 O9 O O -1 31.396 -10.338 13.448 +CJI O12 O12 O O 0 28.207 -9.733 13.528 +CJI O14 O14 O O -1 31.124 -12.204 16.074 +CJI O15 O15 O O -1 31.979 -8.974 16.101 +CJI O11 O11 O OC -1 29.513 -8.082 14.202 +CJI O10 O10 O O -1 29.884 -10.055 18.320 +CJI C1 C1 C C 0 28.502 -8.518 13.608 +CJI C2 C2 C CH3 0 27.592 -7.518 12.951 +CJI N1 N1 N NRD5 -1 28.050 -11.592 16.064 +CJI N2 N2 N NRD5 0 26.015 -11.794 16.956 +CJI C3 C3 C CR15 0 26.763 -11.188 16.009 +CJI C4 C4 C CR15 0 26.878 -12.612 17.629 +CJI C5 C5 C CR15 0 28.100 -12.491 17.094 +CJI HO9 HO9 H H 0 31.079 -10.022 12.706 +CJI H1 H1 H H 0 30.882 -13.036 16.072 +CJI H2 H2 H H 0 32.200 -8.581 15.362 +CJI H3 H3 H H 0 29.094 -10.197 18.645 +CJI H5 H5 H H 0 26.846 -7.977 12.535 +CJI H6 H6 H H 0 28.082 -7.027 12.274 +CJI H7 H7 H H 0 27.256 -6.898 13.615 +CJI H8 H8 H H 0 26.429 -10.564 15.391 +CJI H9 H9 H H 0 26.649 -13.170 18.352 +CJI H10 H10 H H 0 28.871 -12.950 17.379 loop_ _chem_comp_acedrg.comp_id @@ -85,13 +84,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CJI O9 RH3 SING n 2.09 0.08 2.09 0.08 -CJI RH3 O12 SING n 2.09 0.08 2.09 0.08 -CJI RH3 O14 SING n 2.09 0.08 2.09 0.08 -CJI RH3 N1 SING n 2.09 0.06 2.09 0.06 -CJI O15 RH4 SING n 2.29 0.16 2.29 0.16 -CJI RH4 O11 SING n 2.29 0.16 2.29 0.16 -CJI RH4 O10 SING n 2.29 0.16 2.29 0.16 +CJI O9 RH3 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH3 O12 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH3 O14 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH3 N1 SINGLE n 2.1 0.1 2.1 0.1 +CJI O15 RH4 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH4 O11 SINGLE n 2.29 0.16 2.29 0.16 +CJI RH4 O10 SINGLE n 2.29 0.16 2.29 0.16 CJI O12 C1 DOUBLE n 1.251 0.0200 1.251 0.0200 CJI O11 C1 SINGLE n 1.251 0.0200 1.251 0.0200 CJI C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 @@ -118,41 +117,43 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CJI RH3 O9 HO9 109.47 5.0 -CJI RH3 O12 C1 109.47 5.0 -CJI RH3 O14 H1 109.47 5.0 -CJI RH4 O15 H2 109.47 5.0 -CJI RH4 O11 C1 109.47 5.0 -CJI RH4 O10 H3 109.47 5.0 -CJI O12 C1 O11 124.069 3.00 -CJI O12 C1 C2 117.966 3.00 -CJI O11 C1 C2 117.966 3.00 -CJI C1 C2 H5 109.683 1.50 -CJI C1 C2 H6 109.683 1.50 -CJI C1 C2 H7 109.683 1.50 -CJI H5 C2 H6 109.386 2.29 -CJI H5 C2 H7 109.386 2.29 -CJI H6 C2 H7 109.386 2.29 -CJI C3 N1 C5 104.411 3.00 -CJI C3 N2 C4 104.411 3.00 -CJI N1 C3 N2 110.895 1.58 -CJI N1 C3 H8 124.553 1.50 -CJI N2 C3 H8 124.553 1.50 -CJI N2 C4 C5 110.142 3.00 -CJI N2 C4 H9 124.507 2.79 -CJI C5 C4 H9 125.351 1.50 -CJI N1 C5 C4 110.142 3.00 -CJI N1 C5 H10 124.507 2.79 -CJI C4 C5 H10 125.351 1.50 -CJI O12 RH3 O9 85.421 5.0 -CJI O12 RH3 N1 92.382 5.0 -CJI O12 RH3 O14 174.615 5.0 -CJI O9 RH3 N1 175.447 5.0 -CJI O9 RH3 O14 97.654 5.0 -CJI N1 RH3 O14 84.852 5.0 -CJI O11 RH4 O15 90.0 5.0 -CJI O11 RH4 O10 180.0 5.0 -CJI O15 RH4 O10 90.0 5.0 +CJI RH3 O9 HO9 109.47 5.0 +CJI RH3 O12 C1 109.47 5.0 +CJI RH3 O14 H1 109.47 5.0 +CJI RH3 N1 C3 127.7945 5.0 +CJI RH3 N1 C5 127.7945 5.0 +CJI RH4 O15 H2 109.47 5.0 +CJI RH4 O11 C1 109.47 5.0 +CJI RH4 O10 H3 109.47 5.0 +CJI O12 C1 O11 124.069 3.00 +CJI O12 C1 C2 117.966 3.00 +CJI O11 C1 C2 117.966 3.00 +CJI C1 C2 H5 109.683 1.50 +CJI C1 C2 H6 109.683 1.50 +CJI C1 C2 H7 109.683 1.50 +CJI H5 C2 H6 109.386 2.29 +CJI H5 C2 H7 109.386 2.29 +CJI H6 C2 H7 109.386 2.29 +CJI C3 N1 C5 104.411 3.00 +CJI C3 N2 C4 104.411 3.00 +CJI N1 C3 N2 110.895 1.58 +CJI N1 C3 H8 124.553 1.50 +CJI N2 C3 H8 124.553 1.50 +CJI N2 C4 C5 110.142 3.00 +CJI N2 C4 H9 124.507 2.79 +CJI C5 C4 H9 125.351 1.50 +CJI N1 C5 C4 110.142 3.00 +CJI N1 C5 H10 124.507 2.79 +CJI C4 C5 H10 125.351 1.50 +CJI O12 RH3 O9 90.0 5.0 +CJI O12 RH3 N1 90.0 5.0 +CJI O12 RH3 O14 180.0 5.0 +CJI O9 RH3 N1 180.0 5.0 +CJI O9 RH3 O14 90.0 5.0 +CJI N1 RH3 O14 90.0 5.0 +CJI O11 RH4 O15 90.0 5.0 +CJI O11 RH4 O10 180.0 5.0 +CJI O15 RH4 O10 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -164,19 +165,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CJI const_sp2_sp2_7 N2 C4 C5 N1 0.000 0.0 1 -CJI const_10 H9 C4 C5 H10 0.000 0.0 1 -CJI sp2_sp3_1 O12 C1 C2 H5 0.000 20.0 6 -CJI const_sp2_sp2_1 N2 C3 N1 C5 0.000 0.0 1 -CJI const_11 C4 C5 N1 C3 0.000 0.0 1 -CJI const_sp2_sp2_3 N1 C3 N2 C4 0.000 0.0 1 -CJI const_sp2_sp2_5 C5 C4 N2 C3 0.000 0.0 1 +CJI const_0 N2 C4 C5 N1 0.000 0.0 1 +CJI sp2_sp3_1 O12 C1 C2 H5 0.000 20.0 6 +CJI const_1 N2 C3 N1 C5 0.000 0.0 1 +CJI const_2 C4 C5 N1 C3 0.000 0.0 1 +CJI const_3 N1 C3 N2 C4 0.000 0.0 1 +CJI const_4 C5 C4 N2 C3 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CJI plan-3 RH3 0.060 +CJI plan-3 N1 0.060 +CJI plan-3 C3 0.060 +CJI plan-3 C5 0.060 CJI plan-1 C3 0.020 CJI plan-1 C4 0.020 CJI plan-1 C5 0.020 @@ -206,14 +210,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CJI acedrg 290 "dictionary generator" -CJI acedrg_database 12 "data source" -CJI rdkit 2019.09.1 "Chemoinformatics tool" -CJI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CJI servalcat 0.4.62 'optimization tool' +CJI acedrg 311 'dictionary generator' +CJI 'acedrg_database' 12 'data source' +CJI rdkit 2019.09.1 'Chemoinformatics tool' +CJI servalcat 0.4.93 'optimization tool' +CJI metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CL0.cif b/c/CL0.cif index cb992f3d0a..cd5c8853d2 100644 --- a/c/CL0.cif +++ b/c/CL0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CL0 CL0 "CHLOROPHYLL A ISOMER" NON-POLYMER 136 64 . data_comp_CL0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,143 +20,143 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CL0 MG MG MG MG 2.00 -0.529 -7.086 33.504 -CL0 CHA CHA C CR5 0 1.201 -9.182 31.359 -CL0 CHB CHB C C1 0 -2.555 -6.248 30.841 -CL0 CHC CHC C C1 0 -2.247 -5.070 35.603 -CL0 CHD CHD C C1 0 1.576 -7.993 36.170 -CL0 NA NA N NRD5 0 -0.694 -7.719 31.412 -CL0 C1A C1A C CR5 0 0.086 -8.632 30.737 -CL0 C2A C2A C CH1 0 -0.411 -8.875 29.322 -CL0 C3A C3A C CH1 0 -1.205 -7.550 29.080 -CL0 C4A C4A C CR5 0 -1.517 -7.137 30.516 -CL0 CMA CMA C CH3 0 -0.419 -6.489 28.301 -CL0 CAA CAA C CH2 0 -1.242 -10.169 29.190 -CL0 CBA CBA C CH2 0 -1.338 -10.749 27.777 -CL0 CGA CGA C C 0 -2.140 -12.023 27.681 -CL0 O1A O1A O O 0 -3.341 -12.075 27.587 -CL0 O2A O2A O O 0 -1.365 -13.132 27.713 -CL0 NB NB N NRD5 -1 -2.167 -5.828 33.245 -CL0 C1B C1B C CR5 0 -2.896 -5.638 32.116 -CL0 C2B C2B C CR5 0 -3.972 -4.802 32.399 -CL0 C3B C3B C CR5 0 -3.880 -4.432 33.772 -CL0 C4B C4B C CR5 0 -2.769 -5.112 34.273 -CL0 CMB CMB C CH3 0 -5.025 -4.353 31.423 -CL0 CAB CAB C C1 0 -4.796 -3.588 34.590 -CL0 CBB CBB C C2 0 -5.593 -2.584 34.300 -CL0 NC NC N NRD5 0 -0.376 -6.628 35.608 -CL0 C1C C1C C CR5 0 -1.143 -5.697 36.228 -CL0 C2C C2C C CR5 0 -0.645 -5.498 37.500 -CL0 C3C C3C C CR5 0 0.434 -6.325 37.660 -CL0 C4C C4C C CR5 0 0.587 -7.033 36.486 -CL0 CMC CMC C CH3 0 -1.160 -4.545 38.549 -CL0 CAC CAC C CH2 0 1.302 -6.448 38.887 -CL0 CBC CBC C CH3 0 2.535 -5.555 38.827 -CL0 ND ND N NRD5 -1 0.996 -8.376 33.849 -CL0 C1D C1D C CR5 0 1.872 -8.518 34.910 -CL0 C2D C2D C CR5 0 3.033 -9.183 34.457 -CL0 C3D C3D C CR55 0 2.822 -9.469 33.085 -CL0 C4D C4D C CR55 0 1.570 -8.974 32.748 -CL0 CMD CMD C CH3 0 4.258 -9.552 35.229 -CL0 CAD CAD C CR5 0 3.416 -10.083 31.893 -CL0 OBD OBD O O 0 4.532 -10.550 31.712 -CL0 CBD CBD C CH1 0 2.305 -10.050 30.772 -CL0 CGD CGD C C 0 1.906 -11.498 30.536 -CL0 O1D O1D O O 0 1.013 -12.058 31.113 -CL0 O2D O2D O O 0 2.722 -12.107 29.664 -CL0 CED CED C CH3 0 2.230 -12.319 28.315 -CL0 C1 C1 C CH2 0 -0.872 -13.744 26.487 -CL0 C2 C2 C C1 0 -0.946 -15.242 26.426 -CL0 C3 C3 C C 0 -0.593 -16.161 27.335 -CL0 C4 C4 C CH3 0 -0.034 -17.494 26.885 -CL0 C5 C5 C CH2 0 -0.828 -16.051 28.832 -CL0 C6 C6 C CH2 0 0.322 -15.440 29.640 -CL0 C7 C7 C CH2 0 0.431 -15.846 31.136 -CL0 C8 C8 C CH1 0 1.720 -16.644 31.547 -CL0 C9 C9 C CH3 0 1.364 -18.002 32.194 -CL0 C10 C10 C CH2 0 2.754 -15.848 32.416 -CL0 C11 C11 C CH2 0 4.216 -15.839 31.912 -CL0 C12 C12 C CH2 0 4.726 -14.491 31.366 -CL0 C13 C13 C CH1 0 6.250 -14.440 31.022 -CL0 C14 C14 C CH3 0 6.883 -13.073 31.405 -CL0 C15 C15 C CH2 0 6.667 -14.930 29.596 -CL0 C16 C16 C CH2 0 6.249 -14.051 28.394 -CL0 C17 C17 C CH2 0 6.440 -14.669 26.997 -CL0 C18 C18 C CH1 0 5.672 -13.985 25.837 -CL0 C19 C19 C CH3 0 6.498 -13.892 24.539 -CL0 C20 C20 C CH3 0 4.295 -14.632 25.572 -CL0 H1 H1 H H 0 -3.108 -5.988 30.122 -CL0 H2 H2 H H 0 -2.734 -4.497 36.176 -CL0 H3 H3 H H 0 2.162 -8.255 36.866 -CL0 H71 H71 H H 0 0.366 -8.944 28.706 -CL0 H72 H72 H H 0 -2.047 -7.698 28.572 -CL0 H4 H4 H H 0 -0.969 -5.692 28.185 -CL0 H5 H5 H H 0 -0.173 -6.835 27.423 -CL0 H6 H6 H H 0 0.390 -6.248 28.790 -CL0 H7 H7 H H 0 -2.155 -9.995 29.519 -CL0 H8 H8 H H 0 -0.849 -10.850 29.776 -CL0 H9 H9 H H 0 -0.431 -10.916 27.442 -CL0 H10 H10 H H 0 -1.747 -10.078 27.188 -CL0 H11 H11 H H 0 -5.859 -4.190 31.891 -CL0 H12 H12 H H 0 -5.173 -5.040 30.754 -CL0 H13 H13 H H 0 -4.736 -3.535 30.986 -CL0 H14 H14 H H 0 -4.758 -3.740 35.521 -CL0 H15 H15 H H 0 -6.088 -2.166 34.985 -CL0 H16 H16 H H 0 -5.681 -2.288 33.410 -CL0 H17 H17 H H 0 -1.254 -5.009 39.396 -CL0 H18 H18 H H 0 -2.023 -4.190 38.290 -CL0 H19 H19 H H 0 -0.532 -3.812 38.655 -CL0 H20 H20 H H 0 1.594 -7.383 38.985 -CL0 H21 H21 H H 0 0.781 -6.220 39.691 -CL0 H22 H22 H H 0 3.065 -5.675 39.636 -CL0 H23 H23 H H 0 2.260 -4.623 38.756 -CL0 H24 H24 H H 0 3.073 -5.794 38.049 -CL0 H25 H25 H H 0 4.680 -10.325 34.818 -CL0 H26 H26 H H 0 4.013 -9.766 36.144 -CL0 H27 H27 H H 0 4.880 -8.805 35.227 -CL0 H28 H28 H H 0 2.628 -9.653 29.919 -CL0 H29 H29 H H 0 1.414 -12.843 28.347 -CL0 H30 H30 H H 0 2.900 -12.796 27.799 -CL0 H31 H31 H H 0 2.049 -11.461 27.898 -CL0 H32 H32 H H 0 0.066 -13.478 26.368 -CL0 H33 H33 H H 0 -1.381 -13.382 25.728 -CL0 H34 H34 H H 0 -1.137 -15.558 25.558 -CL0 H35 H35 H H 0 0.121 -17.488 25.927 -CL0 H36 H36 H H 0 -0.662 -18.200 27.099 -CL0 H37 H37 H H 0 0.807 -17.666 27.337 -CL0 H38 H38 H H 0 -1.023 -16.941 29.188 -CL0 H39 H39 H H 0 -1.624 -15.503 28.980 -CL0 H40 H40 H H 0 0.214 -14.465 29.598 -CL0 H41 H41 H H 0 1.163 -15.651 29.178 -CL0 H42 H42 H H 0 -0.360 -16.379 31.371 -CL0 H43 H43 H H 0 0.382 -15.023 31.671 -CL0 H44 H44 H H 0 2.185 -16.861 30.696 -CL0 H45 H45 H H 0 2.178 -18.499 32.385 -CL0 H46 H46 H H 0 0.810 -18.521 31.586 -CL0 H47 H47 H H 0 0.878 -17.852 33.023 -CL0 H48 H48 H H 0 2.756 -16.220 33.325 -CL0 H49 H49 H H 0 2.453 -14.916 32.496 -CL0 H50 H50 H H 0 4.328 -16.520 31.213 -CL0 H51 H51 H H 0 4.793 -16.106 32.662 -CL0 H52 H52 H H 0 4.527 -13.799 32.035 -CL0 H53 H53 H H 0 4.208 -14.273 30.561 -CL0 H54 H54 H H 0 6.673 -15.115 31.616 -CL0 H55 H55 H H 0 7.830 -13.073 31.181 -CL0 H56 H56 H H 0 6.783 -12.924 32.361 -CL0 H57 H57 H H 0 6.439 -12.356 30.922 -CL0 H58 H58 H H 0 6.289 -15.827 29.463 -CL0 H59 H59 H H 0 7.644 -15.024 29.577 -CL0 H60 H60 H H 0 6.765 -13.216 28.426 -CL0 H61 H61 H H 0 5.303 -13.807 28.498 -CL0 H62 H62 H H 0 6.175 -15.614 27.037 -CL0 H63 H63 H H 0 7.401 -14.650 26.794 -CL0 H64 H64 H H 0 5.492 -13.049 26.114 -CL0 H65 H65 H H 0 5.988 -13.423 23.857 -CL0 H66 H66 H H 0 6.715 -14.786 24.223 -CL0 H67 H67 H H 0 7.322 -13.405 24.713 -CL0 H68 H68 H H 0 3.762 -14.606 26.385 -CL0 H69 H69 H H 0 4.414 -15.557 25.295 -CL0 H70 H70 H H 0 3.830 -14.142 24.871 +CL0 MG MG MG MG 2.00 -2.118 -6.906 33.652 +CL0 CHA CHA C CR5 0 0.273 -6.548 31.120 +CL0 CHB CHB C C1 0 -4.386 -7.631 31.228 +CL0 CHC CHC C C1 0 -4.189 -7.936 36.132 +CL0 CHD CHD C C1 0 0.347 -6.327 36.086 +CL0 NA NA N NRD5 1 -2.035 -7.074 31.468 +CL0 C1A C1A C CR5 0 -0.976 -6.873 30.606 +CL0 C2A C2A C CH1 0 -1.376 -7.027 29.146 +CL0 C3A C3A C CH1 0 -2.928 -6.873 29.258 +CL0 C4A C4A C CR5 0 -3.146 -7.230 30.724 +CL0 CMA CMA C CH3 0 -3.441 -5.478 28.888 +CL0 CAA CAA C CH2 0 -0.944 -8.361 28.502 +CL0 CBA CBA C CH2 0 -0.834 -8.355 26.975 +CL0 CGA CGA C C 0 -0.579 -9.723 26.422 +CL0 O1A O1A O O 0 -1.440 -10.478 26.027 +CL0 O2A O2A O O 0 0.744 -10.005 26.416 +CL0 NB NB N NRD5 -1 -3.978 -7.677 33.676 +CL0 C1B C1B C CR5 0 -4.786 -7.894 32.597 +CL0 C2B C2B C CR5 0 -6.014 -8.397 33.022 +CL0 C3B C3B C CR5 0 -5.964 -8.520 34.437 +CL0 C4B C4B C CR5 0 -4.706 -8.042 34.807 +CL0 CMB CMB C CH3 0 -7.164 -8.793 32.136 +CL0 CAB CAB C C1 0 -7.013 -8.974 35.401 +CL0 CBB CBB C C2 0 -8.316 -9.135 35.331 +CL0 NC NC N NRD5 1 -1.933 -7.125 35.815 +CL0 C1C C1C C CR5 0 -2.944 -7.510 36.630 +CL0 C2C C2C C CR5 0 -2.534 -7.392 37.941 +CL0 C3C C3C C CR5 0 -1.244 -6.933 37.927 +CL0 C4C C4C C CR5 0 -0.883 -6.770 36.605 +CL0 CMC CMC C CH3 0 -3.342 -7.697 39.178 +CL0 CAC CAC C CH2 0 -0.373 -6.642 39.123 +CL0 CBC CBC C CH3 0 -0.464 -5.192 39.578 +CL0 ND ND N NRD5 -1 -0.135 -6.595 33.706 +CL0 C1D C1D C CR5 0 0.722 -6.238 34.744 +CL0 C2D C2D C CR5 0 1.949 -5.787 34.199 +CL0 C3D C3D C CR55 0 1.830 -5.898 32.795 +CL0 C4D C4D C CR55 0 0.567 -6.404 32.533 +CL0 CMD CMD C CH3 0 3.171 -5.298 34.907 +CL0 CAD CAD C CR5 0 2.522 -5.673 31.523 +CL0 OBD OBD O O 0 3.617 -5.180 31.288 +CL0 CBD CBD C CH1 0 1.576 -6.242 30.395 +CL0 CGD CGD C C 0 2.273 -7.476 29.850 +CL0 O1D O1D O O 0 2.433 -8.484 30.487 +CL0 O2D O2D O O 0 2.689 -7.288 28.584 +CL0 CED CED C CH3 0 3.402 -8.367 27.924 +CL0 C1 C1 C CH2 0 1.340 -11.290 26.100 +CL0 C2 C2 C C1 0 1.633 -11.996 27.390 +CL0 C3 C3 C C 0 2.587 -12.893 27.684 +CL0 C4 C4 C CH3 0 3.667 -13.414 26.758 +CL0 C5 C5 C CH2 0 2.618 -13.493 29.080 +CL0 C6 C6 C CH2 0 3.642 -12.871 30.040 +CL0 C7 C7 C CH2 0 3.486 -13.174 31.550 +CL0 C8 C8 C CH1 0 3.864 -14.619 32.010 +CL0 C9 C9 C CH3 0 3.116 -15.012 33.304 +CL0 C10 C10 C CH2 0 5.400 -14.898 32.124 +CL0 C11 C11 C CH2 0 5.879 -16.297 31.668 +CL0 C12 C12 C CH2 0 7.004 -16.304 30.614 +CL0 C13 C13 C CH1 0 7.601 -17.708 30.276 +CL0 C14 C14 C CH3 0 9.126 -17.632 29.992 +CL0 C15 C15 C CH2 0 6.825 -18.571 29.226 +CL0 C16 C16 C CH2 0 6.844 -18.089 27.757 +CL0 C17 C17 C CH2 0 5.826 -18.748 26.808 +CL0 C18 C18 C CH1 0 5.605 -18.041 25.447 +CL0 C19 C19 C CH3 0 5.575 -19.014 24.253 +CL0 C20 C20 C CH3 0 4.360 -17.131 25.450 +CL0 H1 H1 H H 0 -5.070 -7.735 30.586 +CL0 H2 H2 H H 0 -4.802 -8.189 36.804 +CL0 H3 H3 H H 0 1.001 -6.049 36.712 +CL0 H71 H71 H H 0 -0.970 -6.285 28.623 +CL0 H72 H72 H H 0 -3.423 -7.509 28.675 +CL0 H4 H4 H H 0 -4.411 -5.449 28.980 +CL0 H5 H5 H H 0 -3.204 -5.271 27.964 +CL0 H6 H6 H H 0 -3.045 -4.810 29.479 +CL0 H7 H7 H H 0 -1.585 -9.064 28.765 +CL0 H8 H8 H H 0 -0.073 -8.615 28.872 +CL0 H9 H9 H H 0 -0.103 -7.756 26.707 +CL0 H10 H10 H H 0 -1.665 -8.003 26.589 +CL0 H11 H11 H H 0 -7.667 -9.511 32.551 +CL0 H12 H12 H H 0 -6.833 -9.102 31.278 +CL0 H13 H13 H H 0 -7.747 -8.028 31.999 +CL0 H14 H14 H H 0 -6.688 -9.246 36.245 +CL0 H15 H15 H H 0 -8.785 -9.483 36.072 +CL0 H16 H16 H H 0 -8.789 -8.873 34.559 +CL0 H17 H17 H H 0 -2.786 -8.141 39.837 +CL0 H18 H18 H H 0 -4.085 -8.281 38.958 +CL0 H19 H19 H H 0 -3.686 -6.870 39.553 +CL0 H20 H20 H H 0 0.564 -6.845 38.898 +CL0 H21 H21 H H 0 -0.625 -7.229 39.872 +CL0 H22 H22 H H 0 0.116 -5.055 40.349 +CL0 H23 H23 H H 0 -1.384 -4.984 39.823 +CL0 H24 H24 H H 0 -0.181 -4.604 38.852 +CL0 H25 H25 H H 0 3.952 -5.452 34.349 +CL0 H26 H26 H H 0 3.274 -5.776 35.747 +CL0 H27 H27 H H 0 3.084 -4.346 35.085 +CL0 H28 H28 H H 0 1.408 -5.588 29.665 +CL0 H29 H29 H H 0 4.214 -8.566 28.417 +CL0 H30 H30 H H 0 3.629 -8.097 27.019 +CL0 H31 H31 H H 0 2.838 -9.157 27.895 +CL0 H32 H32 H H 0 2.165 -11.146 25.590 +CL0 H33 H33 H H 0 0.722 -11.825 25.555 +CL0 H34 H34 H H 0 1.047 -11.752 28.090 +CL0 H35 H35 H H 0 3.530 -13.088 25.858 +CL0 H36 H36 H H 0 3.647 -14.381 26.746 +CL0 H37 H37 H H 0 4.535 -13.117 27.072 +CL0 H38 H38 H H 0 2.813 -14.449 29.010 +CL0 H39 H39 H H 0 1.732 -13.412 29.484 +CL0 H40 H40 H H 0 3.602 -11.897 29.918 +CL0 H41 H41 H H 0 4.536 -13.157 29.751 +CL0 H42 H42 H H 0 2.552 -12.997 31.797 +CL0 H43 H43 H H 0 4.043 -12.535 32.047 +CL0 H44 H44 H H 0 3.521 -15.219 31.295 +CL0 H45 H45 H H 0 3.323 -15.932 33.539 +CL0 H46 H46 H H 0 2.156 -14.926 33.168 +CL0 H47 H47 H H 0 3.390 -14.427 34.031 +CL0 H48 H48 H H 0 5.674 -14.776 33.059 +CL0 H49 H49 H H 0 5.880 -14.220 31.599 +CL0 H50 H50 H H 0 5.118 -16.804 31.308 +CL0 H51 H51 H H 0 6.195 -16.782 32.462 +CL0 H52 H52 H H 0 7.725 -15.721 30.939 +CL0 H53 H53 H H 0 6.654 -15.900 29.791 +CL0 H54 H54 H H 0 7.502 -18.238 31.112 +CL0 H55 H55 H H 0 9.469 -18.519 29.788 +CL0 H56 H56 H H 0 9.587 -17.285 30.775 +CL0 H57 H57 H H 0 9.293 -17.042 29.237 +CL0 H58 H58 H H 0 5.888 -18.629 29.517 +CL0 H59 H59 H H 0 7.189 -19.484 29.250 +CL0 H60 H60 H H 0 7.742 -18.247 27.391 +CL0 H61 H61 H H 0 6.696 -17.118 27.743 +CL0 H62 H62 H H 0 4.964 -18.810 27.276 +CL0 H63 H63 H H 0 6.127 -19.669 26.642 +CL0 H64 H64 H H 0 6.384 -17.445 25.294 +CL0 H65 H65 H H 0 5.473 -18.516 23.423 +CL0 H66 H66 H H 0 4.830 -19.632 24.351 +CL0 H67 H67 H H 0 6.407 -19.517 24.223 +CL0 H68 H68 H H 0 4.432 -16.487 26.173 +CL0 H69 H69 H H 0 3.559 -17.669 25.577 +CL0 H70 H70 H H 0 4.298 -16.655 24.604 loop_ _chem_comp_tree.comp_id @@ -463,10 +462,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CL0 MG NA SING n 2.13 0.09 2.13 0.09 -CL0 MG NB SING n 2.13 0.09 2.13 0.09 -CL0 MG NC SING n 2.13 0.09 2.13 0.09 -CL0 MG ND SING n 2.13 0.09 2.13 0.09 +CL0 MG NA SINGLE n 2.17 0.03 2.17 0.03 +CL0 MG NB SINGLE n 2.0 0.02 2.0 0.02 +CL0 MG NC SINGLE n 2.17 0.03 2.17 0.03 +CL0 MG ND SINGLE n 2.0 0.02 2.0 0.02 CL0 CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 CL0 CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 CL0 CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 @@ -616,273 +615,281 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CL0 C1A CHA C4D 128.223 3.00 -CL0 C1A CHA CBD 126.054 1.50 -CL0 C4D CHA CBD 105.724 1.50 -CL0 C4A CHB C1B 126.280 3.00 -CL0 C4A CHB H1 116.721 1.50 -CL0 C1B CHB H1 116.999 3.00 -CL0 C4B CHC C1C 124.237 3.00 -CL0 C4B CHC H2 117.882 3.00 -CL0 C1C CHC H2 117.882 3.00 -CL0 C4C CHD C1D 124.237 3.00 -CL0 C4C CHD H3 117.882 3.00 -CL0 C1D CHD H3 117.882 3.00 -CL0 C1A NA C4A 108.091 1.50 -CL0 CHA C1A NA 120.852 1.50 -CL0 CHA C1A C2A 125.976 1.50 -CL0 NA C1A C2A 113.172 1.50 -CL0 C1A C2A C3A 101.706 1.50 -CL0 C1A C2A CAA 112.476 3.00 -CL0 C1A C2A H71 110.823 3.00 -CL0 C3A C2A CAA 112.326 3.00 -CL0 C3A C2A H71 110.493 3.00 -CL0 CAA C2A H71 108.352 2.14 -CL0 C2A C3A C4A 101.953 1.50 -CL0 C2A C3A CMA 112.414 1.50 -CL0 C2A C3A H72 110.907 3.00 -CL0 C4A C3A CMA 112.951 1.50 -CL0 C4A C3A H72 110.632 3.00 -CL0 CMA C3A H72 106.927 3.00 -CL0 CHB C4A NA 124.242 1.50 -CL0 CHB C4A C3A 122.183 2.05 -CL0 NA C4A C3A 113.574 1.50 -CL0 C3A CMA H4 109.886 1.50 -CL0 C3A CMA H5 109.886 1.50 -CL0 C3A CMA H6 109.886 1.50 -CL0 H4 CMA H5 109.374 2.18 -CL0 H4 CMA H6 109.374 2.18 -CL0 H5 CMA H6 109.374 2.18 -CL0 C2A CAA CBA 114.776 1.50 -CL0 C2A CAA H7 108.647 1.50 -CL0 C2A CAA H8 108.647 1.50 -CL0 CBA CAA H7 108.901 1.50 -CL0 CBA CAA H8 108.901 1.50 -CL0 H7 CAA H8 107.711 1.50 -CL0 CAA CBA CGA 112.753 3.00 -CL0 CAA CBA H9 108.907 1.50 -CL0 CAA CBA H10 108.907 1.50 -CL0 CGA CBA H9 108.908 1.50 -CL0 CGA CBA H10 108.908 1.50 -CL0 H9 CBA H10 107.539 1.50 -CL0 CBA CGA O1A 125.336 1.50 -CL0 CBA CGA O2A 111.652 1.50 -CL0 O1A CGA O2A 123.012 1.56 -CL0 CGA O2A C1 116.186 3.00 -CL0 C1B NB C4B 105.796 3.00 -CL0 CHB C1B NB 122.477 3.00 -CL0 CHB C1B C2B 128.232 3.00 -CL0 NB C1B C2B 109.291 1.50 -CL0 C1B C2B C3B 108.186 3.00 -CL0 C1B C2B CMB 126.778 1.50 -CL0 C3B C2B CMB 125.036 3.00 -CL0 C2B C3B C4B 107.432 3.00 -CL0 C2B C3B CAB 125.770 3.00 -CL0 C4B C3B CAB 126.798 3.00 -CL0 CHC C4B NB 121.757 3.00 -CL0 CHC C4B C3B 128.949 3.00 -CL0 NB C4B C3B 109.294 2.29 -CL0 C2B CMB H11 109.572 1.50 -CL0 C2B CMB H12 109.572 1.50 -CL0 C2B CMB H13 109.572 1.50 -CL0 H11 CMB H12 109.322 1.87 -CL0 H11 CMB H13 109.322 1.87 -CL0 H12 CMB H13 109.322 1.87 -CL0 C3B CAB CBB 127.109 3.00 -CL0 C3B CAB H14 116.019 1.61 -CL0 CBB CAB H14 116.872 2.59 -CL0 CAB CBB H15 119.970 1.50 -CL0 CAB CBB H16 119.970 1.50 -CL0 H15 CBB H16 120.061 1.50 -CL0 C1C NC C4C 105.249 3.00 -CL0 CHC C1C NC 122.751 3.00 -CL0 CHC C1C C2C 128.506 3.00 -CL0 NC C1C C2C 108.743 1.50 -CL0 C1C C2C C3C 108.632 3.00 -CL0 C1C C2C CMC 126.624 1.50 -CL0 C3C C2C CMC 124.744 3.00 -CL0 C2C C3C C4C 108.632 3.00 -CL0 C2C C3C CAC 125.891 1.50 -CL0 C4C C3C CAC 125.476 3.00 -CL0 CHD C4C NC 122.751 3.00 -CL0 CHD C4C C3C 128.506 3.00 -CL0 NC C4C C3C 108.743 1.50 -CL0 C2C CMC H17 109.572 1.50 -CL0 C2C CMC H18 109.572 1.50 -CL0 C2C CMC H19 109.572 1.50 -CL0 H17 CMC H18 109.322 1.87 -CL0 H17 CMC H19 109.322 1.87 -CL0 H18 CMC H19 109.322 1.87 -CL0 C3C CAC CBC 112.705 1.50 -CL0 C3C CAC H20 109.068 1.50 -CL0 C3C CAC H21 109.068 1.50 -CL0 CBC CAC H20 108.996 1.50 -CL0 CBC CAC H21 108.996 1.50 -CL0 H20 CAC H21 107.849 1.50 -CL0 CAC CBC H22 109.532 1.50 -CL0 CAC CBC H23 109.532 1.50 -CL0 CAC CBC H24 109.532 1.50 -CL0 H22 CBC H23 109.323 2.47 -CL0 H22 CBC H24 109.323 2.47 -CL0 H23 CBC H24 109.323 2.47 -CL0 C1D ND C4D 106.332 3.00 -CL0 CHD C1D ND 122.578 3.00 -CL0 CHD C1D C2D 128.332 3.00 -CL0 ND C1D C2D 109.090 1.50 -CL0 C1D C2D C3D 107.688 3.00 -CL0 C1D C2D CMD 126.278 3.00 -CL0 C3D C2D CMD 126.034 2.54 -CL0 C2D C3D C4D 108.166 3.00 -CL0 C2D C3D CAD 143.238 2.44 -CL0 C4D C3D CAD 108.596 3.00 -CL0 CHA C4D ND 138.344 3.00 -CL0 CHA C4D C3D 112.932 3.00 -CL0 ND C4D C3D 108.723 3.00 -CL0 C2D CMD H25 109.553 1.50 -CL0 C2D CMD H26 109.553 1.50 -CL0 C2D CMD H27 109.553 1.50 -CL0 H25 CMD H26 109.464 1.50 -CL0 H25 CMD H27 109.464 1.50 -CL0 H26 CMD H27 109.464 1.50 -CL0 C3D CAD OBD 130.496 1.50 -CL0 C3D CAD CBD 106.575 1.50 -CL0 OBD CAD CBD 122.928 1.50 -CL0 CHA CBD CAD 104.366 1.50 -CL0 CHA CBD CGD 112.379 1.50 -CL0 CHA CBD H28 109.659 1.50 -CL0 CAD CBD CGD 108.936 3.00 -CL0 CAD CBD H28 112.478 3.00 -CL0 CGD CBD H28 108.997 2.84 -CL0 CBD CGD O1D 124.250 1.50 -CL0 CBD CGD O2D 112.094 1.50 -CL0 O1D CGD O2D 123.655 1.75 -CL0 CGD O2D CED 116.110 1.50 -CL0 O2D CED H29 109.385 1.50 -CL0 O2D CED H30 109.385 1.50 -CL0 O2D CED H31 109.385 1.50 -CL0 H29 CED H30 109.526 2.98 -CL0 H29 CED H31 109.526 2.98 -CL0 H30 CED H31 109.526 2.98 -CL0 O2A C1 C2 109.743 3.00 -CL0 O2A C1 H32 109.337 1.50 -CL0 O2A C1 H33 109.337 1.50 -CL0 C2 C1 H32 109.744 1.70 -CL0 C2 C1 H33 109.744 1.70 -CL0 H32 C1 H33 108.530 1.50 -CL0 C1 C2 C3 126.687 1.50 -CL0 C1 C2 H34 116.859 3.00 -CL0 C3 C2 H34 116.454 1.50 -CL0 C2 C3 C4 123.136 3.00 -CL0 C2 C3 C5 121.464 3.00 -CL0 C4 C3 C5 115.400 1.50 -CL0 C3 C4 H35 109.593 1.50 -CL0 C3 C4 H36 109.593 1.50 -CL0 C3 C4 H37 109.593 1.50 -CL0 H35 C4 H36 109.310 2.16 -CL0 H35 C4 H37 109.310 2.16 -CL0 H36 C4 H37 109.310 2.16 -CL0 C3 C5 C6 113.665 2.18 -CL0 C3 C5 H38 108.787 1.50 -CL0 C3 C5 H39 108.787 1.50 -CL0 C6 C5 H38 108.443 1.50 -CL0 C6 C5 H39 108.443 1.50 -CL0 H38 C5 H39 107.670 1.50 -CL0 C5 C6 C7 113.945 2.56 -CL0 C5 C6 H40 108.455 2.25 -CL0 C5 C6 H41 108.455 2.25 -CL0 C7 C6 H40 108.686 1.50 -CL0 C7 C6 H41 108.686 1.50 -CL0 H40 C6 H41 107.566 1.82 -CL0 C6 C7 C8 113.555 1.50 -CL0 C6 C7 H42 108.411 1.50 -CL0 C6 C7 H43 108.411 1.50 -CL0 C8 C7 H42 108.535 1.50 -CL0 C8 C7 H43 108.535 1.50 -CL0 H42 C7 H43 107.516 1.50 -CL0 C7 C8 C9 111.582 1.50 -CL0 C7 C8 C10 112.181 3.00 -CL0 C7 C8 H44 106.964 2.50 -CL0 C9 C8 C10 111.582 1.50 -CL0 C9 C8 H44 108.047 1.59 -CL0 C10 C8 H44 106.964 2.50 -CL0 C8 C9 H45 109.709 1.50 -CL0 C8 C9 H46 109.709 1.50 -CL0 C8 C9 H47 109.709 1.50 -CL0 H45 C9 H46 109.390 1.50 -CL0 H45 C9 H47 109.390 1.50 -CL0 H46 C9 H47 109.390 1.50 -CL0 C8 C10 C11 113.555 1.50 -CL0 C8 C10 H48 108.535 1.50 -CL0 C8 C10 H49 108.535 1.50 -CL0 C11 C10 H48 108.411 1.50 -CL0 C11 C10 H49 108.411 1.50 -CL0 H48 C10 H49 107.516 1.50 -CL0 C10 C11 C12 114.412 3.00 -CL0 C10 C11 H50 108.686 1.50 -CL0 C10 C11 H51 108.686 1.50 -CL0 C12 C11 H50 108.686 1.50 -CL0 C12 C11 H51 108.686 1.50 -CL0 H50 C11 H51 107.566 1.82 -CL0 C11 C12 C13 113.555 1.50 -CL0 C11 C12 H52 108.411 1.50 -CL0 C11 C12 H53 108.411 1.50 -CL0 C13 C12 H52 108.535 1.50 -CL0 C13 C12 H53 108.535 1.50 -CL0 H52 C12 H53 107.516 1.50 -CL0 C12 C13 C14 111.582 1.50 -CL0 C12 C13 C15 112.181 3.00 -CL0 C12 C13 H54 106.964 2.50 -CL0 C14 C13 C15 111.582 1.50 -CL0 C14 C13 H54 108.047 1.59 -CL0 C15 C13 H54 106.964 2.50 -CL0 C13 C14 H55 109.709 1.50 -CL0 C13 C14 H56 109.709 1.50 -CL0 C13 C14 H57 109.709 1.50 -CL0 H55 C14 H56 109.390 1.50 -CL0 H55 C14 H57 109.390 1.50 -CL0 H56 C14 H57 109.390 1.50 -CL0 C13 C15 C16 113.555 1.50 -CL0 C13 C15 H58 108.535 1.50 -CL0 C13 C15 H59 108.535 1.50 -CL0 C16 C15 H58 108.411 1.50 -CL0 C16 C15 H59 108.411 1.50 -CL0 H58 C15 H59 107.516 1.50 -CL0 C15 C16 C17 114.412 3.00 -CL0 C15 C16 H60 108.686 1.50 -CL0 C15 C16 H61 108.686 1.50 -CL0 C17 C16 H60 108.686 1.50 -CL0 C17 C16 H61 108.686 1.50 -CL0 H60 C16 H61 107.566 1.82 -CL0 C16 C17 C18 115.401 1.50 -CL0 C16 C17 H62 108.411 1.50 -CL0 C16 C17 H63 108.411 1.50 -CL0 C18 C17 H62 108.450 1.50 -CL0 C18 C17 H63 108.450 1.50 -CL0 H62 C17 H63 107.516 1.50 -CL0 C17 C18 C19 111.499 3.00 -CL0 C17 C18 C20 111.499 3.00 -CL0 C17 C18 H64 107.743 1.50 -CL0 C19 C18 C20 110.647 1.82 -CL0 C19 C18 H64 107.962 1.81 -CL0 C20 C18 H64 107.962 1.81 -CL0 C18 C19 H65 109.527 1.50 -CL0 C18 C19 H66 109.527 1.50 -CL0 C18 C19 H67 109.527 1.50 -CL0 H65 C19 H66 109.390 1.50 -CL0 H65 C19 H67 109.390 1.50 -CL0 H66 C19 H67 109.390 1.50 -CL0 C18 C20 H68 109.527 1.50 -CL0 C18 C20 H69 109.527 1.50 -CL0 C18 C20 H70 109.527 1.50 -CL0 H68 C20 H69 109.390 1.50 -CL0 H68 C20 H70 109.390 1.50 -CL0 H69 C20 H70 109.390 1.50 -CL0 NB MG NC 90.0 5.0 -CL0 NB MG NA 90.0 5.0 -CL0 NB MG ND 180.0 5.0 -CL0 NC MG NA 180.0 5.0 -CL0 NC MG ND 90.0 5.0 -CL0 NA MG ND 90.0 5.0 +CL0 MG NA C1A 125.9545 5.0 +CL0 MG NA C4A 125.9545 5.0 +CL0 MG NB C1B 127.1020 5.0 +CL0 MG NB C4B 127.1020 5.0 +CL0 MG NC C1C 127.3755 5.0 +CL0 MG NC C4C 127.3755 5.0 +CL0 MG ND C1D 126.8340 5.0 +CL0 MG ND C4D 126.8340 5.0 +CL0 C1A CHA C4D 128.223 3.00 +CL0 C1A CHA CBD 126.054 1.50 +CL0 C4D CHA CBD 105.724 1.50 +CL0 C4A CHB C1B 126.280 3.00 +CL0 C4A CHB H1 116.721 1.50 +CL0 C1B CHB H1 116.999 3.00 +CL0 C4B CHC C1C 124.237 3.00 +CL0 C4B CHC H2 117.882 3.00 +CL0 C1C CHC H2 117.882 3.00 +CL0 C4C CHD C1D 124.237 3.00 +CL0 C4C CHD H3 117.882 3.00 +CL0 C1D CHD H3 117.882 3.00 +CL0 C1A NA C4A 108.091 1.50 +CL0 CHA C1A NA 120.852 1.50 +CL0 CHA C1A C2A 125.976 1.50 +CL0 NA C1A C2A 113.172 1.50 +CL0 C1A C2A C3A 101.706 1.50 +CL0 C1A C2A CAA 112.476 3.00 +CL0 C1A C2A H71 110.823 3.00 +CL0 C3A C2A CAA 112.326 3.00 +CL0 C3A C2A H71 110.493 3.00 +CL0 CAA C2A H71 108.352 2.14 +CL0 C2A C3A C4A 101.953 1.50 +CL0 C2A C3A CMA 112.414 1.50 +CL0 C2A C3A H72 110.907 3.00 +CL0 C4A C3A CMA 112.951 1.50 +CL0 C4A C3A H72 110.632 3.00 +CL0 CMA C3A H72 106.927 3.00 +CL0 CHB C4A NA 124.242 1.50 +CL0 CHB C4A C3A 122.183 2.05 +CL0 NA C4A C3A 113.574 1.50 +CL0 C3A CMA H4 109.886 1.50 +CL0 C3A CMA H5 109.886 1.50 +CL0 C3A CMA H6 109.886 1.50 +CL0 H4 CMA H5 109.374 2.18 +CL0 H4 CMA H6 109.374 2.18 +CL0 H5 CMA H6 109.374 2.18 +CL0 C2A CAA CBA 114.776 1.50 +CL0 C2A CAA H7 108.647 1.50 +CL0 C2A CAA H8 108.647 1.50 +CL0 CBA CAA H7 108.901 1.50 +CL0 CBA CAA H8 108.901 1.50 +CL0 H7 CAA H8 107.711 1.50 +CL0 CAA CBA CGA 112.753 3.00 +CL0 CAA CBA H9 108.907 1.50 +CL0 CAA CBA H10 108.907 1.50 +CL0 CGA CBA H9 108.908 1.50 +CL0 CGA CBA H10 108.908 1.50 +CL0 H9 CBA H10 107.539 1.50 +CL0 CBA CGA O1A 125.336 1.50 +CL0 CBA CGA O2A 111.652 1.50 +CL0 O1A CGA O2A 123.012 1.56 +CL0 CGA O2A C1 116.186 3.00 +CL0 C1B NB C4B 105.796 3.00 +CL0 CHB C1B NB 122.477 3.00 +CL0 CHB C1B C2B 128.232 3.00 +CL0 NB C1B C2B 109.291 1.50 +CL0 C1B C2B C3B 108.186 3.00 +CL0 C1B C2B CMB 126.778 1.50 +CL0 C3B C2B CMB 125.036 3.00 +CL0 C2B C3B C4B 107.432 3.00 +CL0 C2B C3B CAB 125.770 3.00 +CL0 C4B C3B CAB 126.798 3.00 +CL0 CHC C4B NB 121.757 3.00 +CL0 CHC C4B C3B 128.949 3.00 +CL0 NB C4B C3B 109.294 2.29 +CL0 C2B CMB H11 109.572 1.50 +CL0 C2B CMB H12 109.572 1.50 +CL0 C2B CMB H13 109.572 1.50 +CL0 H11 CMB H12 109.322 1.87 +CL0 H11 CMB H13 109.322 1.87 +CL0 H12 CMB H13 109.322 1.87 +CL0 C3B CAB CBB 127.109 3.00 +CL0 C3B CAB H14 116.019 1.61 +CL0 CBB CAB H14 116.872 2.59 +CL0 CAB CBB H15 119.970 1.50 +CL0 CAB CBB H16 119.970 1.50 +CL0 H15 CBB H16 120.061 1.50 +CL0 C1C NC C4C 105.249 3.00 +CL0 CHC C1C NC 122.751 3.00 +CL0 CHC C1C C2C 128.506 3.00 +CL0 NC C1C C2C 108.743 1.50 +CL0 C1C C2C C3C 108.632 3.00 +CL0 C1C C2C CMC 126.624 1.50 +CL0 C3C C2C CMC 124.744 3.00 +CL0 C2C C3C C4C 108.632 3.00 +CL0 C2C C3C CAC 125.891 1.50 +CL0 C4C C3C CAC 125.476 3.00 +CL0 CHD C4C NC 122.751 3.00 +CL0 CHD C4C C3C 128.506 3.00 +CL0 NC C4C C3C 108.743 1.50 +CL0 C2C CMC H17 109.572 1.50 +CL0 C2C CMC H18 109.572 1.50 +CL0 C2C CMC H19 109.572 1.50 +CL0 H17 CMC H18 109.322 1.87 +CL0 H17 CMC H19 109.322 1.87 +CL0 H18 CMC H19 109.322 1.87 +CL0 C3C CAC CBC 112.705 1.50 +CL0 C3C CAC H20 109.068 1.50 +CL0 C3C CAC H21 109.068 1.50 +CL0 CBC CAC H20 108.996 1.50 +CL0 CBC CAC H21 108.996 1.50 +CL0 H20 CAC H21 107.849 1.50 +CL0 CAC CBC H22 109.532 1.50 +CL0 CAC CBC H23 109.532 1.50 +CL0 CAC CBC H24 109.532 1.50 +CL0 H22 CBC H23 109.323 2.47 +CL0 H22 CBC H24 109.323 2.47 +CL0 H23 CBC H24 109.323 2.47 +CL0 C1D ND C4D 106.332 3.00 +CL0 CHD C1D ND 122.578 3.00 +CL0 CHD C1D C2D 128.332 3.00 +CL0 ND C1D C2D 109.090 1.50 +CL0 C1D C2D C3D 107.688 3.00 +CL0 C1D C2D CMD 126.278 3.00 +CL0 C3D C2D CMD 126.034 2.54 +CL0 C2D C3D C4D 108.166 3.00 +CL0 C2D C3D CAD 143.238 2.44 +CL0 C4D C3D CAD 108.596 3.00 +CL0 CHA C4D ND 138.344 3.00 +CL0 CHA C4D C3D 112.932 3.00 +CL0 ND C4D C3D 108.723 3.00 +CL0 C2D CMD H25 109.553 1.50 +CL0 C2D CMD H26 109.553 1.50 +CL0 C2D CMD H27 109.553 1.50 +CL0 H25 CMD H26 109.464 1.50 +CL0 H25 CMD H27 109.464 1.50 +CL0 H26 CMD H27 109.464 1.50 +CL0 C3D CAD OBD 130.496 1.50 +CL0 C3D CAD CBD 106.575 1.50 +CL0 OBD CAD CBD 122.928 1.50 +CL0 CHA CBD CAD 104.366 1.50 +CL0 CHA CBD CGD 112.379 1.50 +CL0 CHA CBD H28 109.659 1.50 +CL0 CAD CBD CGD 108.936 3.00 +CL0 CAD CBD H28 112.478 3.00 +CL0 CGD CBD H28 108.997 2.84 +CL0 CBD CGD O1D 124.250 1.50 +CL0 CBD CGD O2D 112.094 1.50 +CL0 O1D CGD O2D 123.655 1.75 +CL0 CGD O2D CED 116.110 1.50 +CL0 O2D CED H29 109.385 1.50 +CL0 O2D CED H30 109.385 1.50 +CL0 O2D CED H31 109.385 1.50 +CL0 H29 CED H30 109.526 2.98 +CL0 H29 CED H31 109.526 2.98 +CL0 H30 CED H31 109.526 2.98 +CL0 O2A C1 C2 109.743 3.00 +CL0 O2A C1 H32 109.337 1.50 +CL0 O2A C1 H33 109.337 1.50 +CL0 C2 C1 H32 109.744 1.70 +CL0 C2 C1 H33 109.744 1.70 +CL0 H32 C1 H33 108.530 1.50 +CL0 C1 C2 C3 126.687 1.50 +CL0 C1 C2 H34 116.859 3.00 +CL0 C3 C2 H34 116.454 1.50 +CL0 C2 C3 C4 123.136 3.00 +CL0 C2 C3 C5 121.464 3.00 +CL0 C4 C3 C5 115.400 1.50 +CL0 C3 C4 H35 109.593 1.50 +CL0 C3 C4 H36 109.593 1.50 +CL0 C3 C4 H37 109.593 1.50 +CL0 H35 C4 H36 109.310 2.16 +CL0 H35 C4 H37 109.310 2.16 +CL0 H36 C4 H37 109.310 2.16 +CL0 C3 C5 C6 113.665 2.18 +CL0 C3 C5 H38 108.787 1.50 +CL0 C3 C5 H39 108.787 1.50 +CL0 C6 C5 H38 108.443 1.50 +CL0 C6 C5 H39 108.443 1.50 +CL0 H38 C5 H39 107.670 1.50 +CL0 C5 C6 C7 113.945 2.56 +CL0 C5 C6 H40 108.455 2.25 +CL0 C5 C6 H41 108.455 2.25 +CL0 C7 C6 H40 108.686 1.50 +CL0 C7 C6 H41 108.686 1.50 +CL0 H40 C6 H41 107.566 1.82 +CL0 C6 C7 C8 113.555 1.50 +CL0 C6 C7 H42 108.411 1.50 +CL0 C6 C7 H43 108.411 1.50 +CL0 C8 C7 H42 108.535 1.50 +CL0 C8 C7 H43 108.535 1.50 +CL0 H42 C7 H43 107.516 1.50 +CL0 C7 C8 C9 111.582 1.50 +CL0 C7 C8 C10 112.181 3.00 +CL0 C7 C8 H44 106.964 2.50 +CL0 C9 C8 C10 111.582 1.50 +CL0 C9 C8 H44 108.047 1.59 +CL0 C10 C8 H44 106.964 2.50 +CL0 C8 C9 H45 109.709 1.50 +CL0 C8 C9 H46 109.709 1.50 +CL0 C8 C9 H47 109.709 1.50 +CL0 H45 C9 H46 109.390 1.50 +CL0 H45 C9 H47 109.390 1.50 +CL0 H46 C9 H47 109.390 1.50 +CL0 C8 C10 C11 113.555 1.50 +CL0 C8 C10 H48 108.535 1.50 +CL0 C8 C10 H49 108.535 1.50 +CL0 C11 C10 H48 108.411 1.50 +CL0 C11 C10 H49 108.411 1.50 +CL0 H48 C10 H49 107.516 1.50 +CL0 C10 C11 C12 114.412 3.00 +CL0 C10 C11 H50 108.686 1.50 +CL0 C10 C11 H51 108.686 1.50 +CL0 C12 C11 H50 108.686 1.50 +CL0 C12 C11 H51 108.686 1.50 +CL0 H50 C11 H51 107.566 1.82 +CL0 C11 C12 C13 113.555 1.50 +CL0 C11 C12 H52 108.411 1.50 +CL0 C11 C12 H53 108.411 1.50 +CL0 C13 C12 H52 108.535 1.50 +CL0 C13 C12 H53 108.535 1.50 +CL0 H52 C12 H53 107.516 1.50 +CL0 C12 C13 C14 111.582 1.50 +CL0 C12 C13 C15 112.181 3.00 +CL0 C12 C13 H54 106.964 2.50 +CL0 C14 C13 C15 111.582 1.50 +CL0 C14 C13 H54 108.047 1.59 +CL0 C15 C13 H54 106.964 2.50 +CL0 C13 C14 H55 109.709 1.50 +CL0 C13 C14 H56 109.709 1.50 +CL0 C13 C14 H57 109.709 1.50 +CL0 H55 C14 H56 109.390 1.50 +CL0 H55 C14 H57 109.390 1.50 +CL0 H56 C14 H57 109.390 1.50 +CL0 C13 C15 C16 113.555 1.50 +CL0 C13 C15 H58 108.535 1.50 +CL0 C13 C15 H59 108.535 1.50 +CL0 C16 C15 H58 108.411 1.50 +CL0 C16 C15 H59 108.411 1.50 +CL0 H58 C15 H59 107.516 1.50 +CL0 C15 C16 C17 114.412 3.00 +CL0 C15 C16 H60 108.686 1.50 +CL0 C15 C16 H61 108.686 1.50 +CL0 C17 C16 H60 108.686 1.50 +CL0 C17 C16 H61 108.686 1.50 +CL0 H60 C16 H61 107.566 1.82 +CL0 C16 C17 C18 115.401 1.50 +CL0 C16 C17 H62 108.411 1.50 +CL0 C16 C17 H63 108.411 1.50 +CL0 C18 C17 H62 108.450 1.50 +CL0 C18 C17 H63 108.450 1.50 +CL0 H62 C17 H63 107.516 1.50 +CL0 C17 C18 C19 111.499 3.00 +CL0 C17 C18 C20 111.499 3.00 +CL0 C17 C18 H64 107.743 1.50 +CL0 C19 C18 C20 110.647 1.82 +CL0 C19 C18 H64 107.962 1.81 +CL0 C20 C18 H64 107.962 1.81 +CL0 C18 C19 H65 109.527 1.50 +CL0 C18 C19 H66 109.527 1.50 +CL0 C18 C19 H67 109.527 1.50 +CL0 H65 C19 H66 109.390 1.50 +CL0 H65 C19 H67 109.390 1.50 +CL0 H66 C19 H67 109.390 1.50 +CL0 C18 C20 H68 109.527 1.50 +CL0 C18 C20 H69 109.527 1.50 +CL0 C18 C20 H70 109.527 1.50 +CL0 H68 C20 H69 109.390 1.50 +CL0 H68 C20 H70 109.390 1.50 +CL0 H69 C20 H70 109.390 1.50 +CL0 NB MG NC 90.17 9.81 +CL0 NB MG NA 90.17 9.81 +CL0 NB MG ND 119.95 10.64 +CL0 NC MG NA 158.22 14.46 +CL0 NC MG ND 90.17 9.81 +CL0 NA MG ND 90.17 9.81 loop_ _chem_comp_tor.comp_id @@ -894,93 +901,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CL0 sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 -CL0 sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 -CL0 sp2_sp3_23 C1A CHA CBD CGD -60.000 20.0 6 -CL0 sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 -CL0 sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 -CL0 sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 -CL0 sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -CL0 sp2_sp2_83 CBA CGA O2A C1 180.000 5.0 2 -CL0 sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 -CL0 const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 -CL0 const_85 C3B C4B NB C1B 0.000 0.0 1 -CL0 const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 -CL0 const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 -CL0 const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 -CL0 const_12 CMB C2B C3B CAB 0.000 0.0 1 -CL0 sp2_sp3_31 C1B C2B CMB H11 150.000 20.0 6 -CL0 const_13 C2B C3B C4B NB 0.000 0.0 1 -CL0 const_16 CAB C3B C4B CHC 0.000 0.0 1 -CL0 sp2_sp2_87 C2B C3B CAB CBB 180.000 5.0 2 -CL0 sp2_sp2_90 C4B C3B CAB H14 180.000 5.0 2 -CL0 sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 -CL0 sp2_sp2_64 NB C1B CHB H1 180.000 5.0 2 -CL0 sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 -CL0 sp2_sp2_60 NA C4A CHB H1 180.000 5.0 2 -CL0 sp2_sp2_91 C3B CAB CBB H15 180.000 5.0 2 -CL0 sp2_sp2_94 H14 CAB CBB H16 180.000 5.0 2 -CL0 const_17 C2C C1C NC C4C 0.000 0.0 1 -CL0 const_95 C3C C4C NC C1C 0.000 0.0 1 -CL0 const_19 NC C1C C2C C3C 0.000 0.0 1 -CL0 const_22 CHC C1C C2C CMC 0.000 0.0 1 -CL0 const_23 C1C C2C C3C C4C 0.000 0.0 1 -CL0 const_26 CMC C2C C3C CAC 0.000 0.0 1 -CL0 sp2_sp3_37 C1C C2C CMC H17 150.000 20.0 6 -CL0 const_27 C2C C3C C4C NC 0.000 0.0 1 -CL0 const_30 CAC C3C C4C CHD 0.000 0.0 1 -CL0 sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 -CL0 sp3_sp3_40 C3C CAC CBC H22 180.000 10.0 3 -CL0 sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 -CL0 sp2_sp2_68 NB C4B CHC H2 180.000 5.0 2 -CL0 sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 -CL0 sp2_sp2_72 NC C1C CHC H2 180.000 5.0 2 -CL0 const_31 C2D C1D ND C4D 0.000 0.0 1 -CL0 const_97 C3D C4D ND C1D 0.000 0.0 1 -CL0 const_33 ND C1D C2D C3D 0.000 0.0 1 -CL0 const_36 CHD C1D C2D CMD 0.000 0.0 1 -CL0 const_37 C1D C2D C3D C4D 0.000 0.0 1 -CL0 const_40 CMD C2D C3D CAD 0.000 0.0 1 -CL0 sp2_sp3_49 C1D C2D CMD H25 150.000 20.0 6 -CL0 const_41 C2D C3D C4D ND 0.000 0.0 1 -CL0 const_44 CAD C3D C4D CHA 0.000 0.0 1 -CL0 sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 -CL0 sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 -CL0 sp2_sp3_17 OBD CAD CBD CGD -60.000 20.0 6 -CL0 sp2_sp3_55 O1D CGD CBD CHA 0.000 20.0 6 -CL0 sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 -CL0 sp2_sp2_76 NC C4C CHD H3 180.000 5.0 2 -CL0 sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 -CL0 sp2_sp2_80 ND C1D CHD H3 180.000 5.0 2 -CL0 sp2_sp2_99 CBD CGD O2D CED 180.000 5.0 2 -CL0 sp3_sp3_50 H29 CED O2D CGD -60.000 20.0 3 -CL0 sp2_sp3_62 C3 C2 C1 O2A 120.000 20.0 6 -CL0 sp2_sp2_101 C1 C2 C3 C5 180.000 5.0 2 -CL0 sp2_sp2_104 H34 C2 C3 C4 180.000 5.0 2 -CL0 sp2_sp3_67 C2 C3 C4 H35 0.000 20.0 6 -CL0 sp2_sp3_74 C2 C3 C5 C6 120.000 20.0 6 -CL0 sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 -CL0 sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 -CL0 sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -CL0 sp2_sp2_81 C3A C4A NA C1A 0.000 5.0 1 -CL0 sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 -CL0 sp3_sp3_80 C7 C8 C9 H45 180.000 10.0 3 -CL0 sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 -CL0 sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 -CL0 sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 -CL0 sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 -CL0 sp3_sp3_125 C12 C13 C14 H55 180.000 10.0 3 -CL0 sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 -CL0 sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 -CL0 sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 -CL0 sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 -CL0 sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 -CL0 sp3_sp3_170 C17 C18 C19 H65 180.000 10.0 3 -CL0 sp3_sp3_182 C17 C18 C20 H68 60.000 10.0 3 -CL0 sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 -CL0 sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 -CL0 sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -CL0 sp3_sp3_19 C2A C3A CMA H4 180.000 10.0 3 +CL0 sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +CL0 sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +CL0 sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +CL0 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CL0 sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +CL0 sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +CL0 sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +CL0 const_0 CHB C1B NB C4B 180.000 0.0 1 +CL0 const_1 CHC C4B NB C1B 180.000 0.0 1 +CL0 const_2 CHB C1B C2B CMB 0.000 0.0 1 +CL0 const_3 CMB C2B C3B CAB 0.000 0.0 1 +CL0 sp2_sp3_4 C1B C2B CMB H11 150.000 20.0 6 +CL0 const_4 CAB C3B C4B CHC 0.000 0.0 1 +CL0 sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +CL0 sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +CL0 sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +CL0 sp2_sp2_7 C3B CAB CBB H15 180.000 5.0 2 +CL0 const_5 CHC C1C NC C4C 180.000 0.0 1 +CL0 const_6 CHD C4C NC C1C 180.000 0.0 1 +CL0 const_7 CHC C1C C2C CMC 0.000 0.0 1 +CL0 const_8 CMC C2C C3C CAC 0.000 0.0 1 +CL0 sp2_sp3_5 C1C C2C CMC H17 150.000 20.0 6 +CL0 const_9 CAC C3C C4C CHD 0.000 0.0 1 +CL0 sp2_sp3_6 C2C C3C CAC CBC -90.000 20.0 6 +CL0 sp3_sp3_2 C3C CAC CBC H22 180.000 10.0 3 +CL0 sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +CL0 sp2_sp2_9 NC C1C CHC C4B 0.000 5.0 2 +CL0 const_10 CHD C1D ND C4D 180.000 0.0 1 +CL0 const_11 CHA C4D ND C1D 180.000 0.0 1 +CL0 const_12 CHD C1D C2D CMD 0.000 0.0 1 +CL0 const_13 CMD C2D C3D C4D 180.000 0.0 1 +CL0 sp2_sp3_7 C1D C2D CMD H25 150.000 20.0 6 +CL0 const_14 C2D C3D C4D CHA 180.000 0.0 1 +CL0 sp2_sp2_10 C2D C3D CAD OBD 0.000 5.0 1 +CL0 sp2_sp3_8 OBD CAD CBD CGD -60.000 20.0 6 +CL0 sp2_sp3_9 O1D CGD CBD CHA 0.000 20.0 6 +CL0 sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +CL0 sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +CL0 sp2_sp2_13 O1D CGD O2D CED 0.000 5.0 2 +CL0 sp2_sp3_10 H29 CED O2D CGD -60.000 20.0 3 +CL0 sp2_sp3_11 C3 C2 C1 O2A 120.000 20.0 6 +CL0 sp2_sp2_14 C1 C2 C3 C4 0.000 5.0 2 +CL0 sp2_sp3_12 C2 C3 C4 H35 0.000 20.0 6 +CL0 sp2_sp3_13 C2 C3 C5 C6 120.000 20.0 6 +CL0 sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +CL0 sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +CL0 sp2_sp2_15 CHA C1A NA C4A 180.000 5.0 1 +CL0 sp2_sp2_16 CHB C4A NA C1A 180.000 5.0 1 +CL0 sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +CL0 sp3_sp3_6 C7 C8 C9 H45 180.000 10.0 3 +CL0 sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +CL0 sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +CL0 sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +CL0 sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +CL0 sp3_sp3_11 C12 C13 C14 H55 180.000 10.0 3 +CL0 sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +CL0 sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +CL0 sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +CL0 sp2_sp3_14 CHA C1A C2A CAA -60.000 20.0 6 +CL0 sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +CL0 sp3_sp3_16 C17 C18 C19 H65 180.000 10.0 3 +CL0 sp3_sp3_17 C17 C18 C20 H68 60.000 10.0 3 +CL0 sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +CL0 sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +CL0 sp2_sp3_15 CHB C4A C3A CMA -60.000 20.0 6 +CL0 sp3_sp3_20 C2A C3A CMA H4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1002,6 +988,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CL0 plan-17 MG 0.060 +CL0 plan-17 NA 0.060 +CL0 plan-17 C1A 0.060 +CL0 plan-17 C4A 0.060 +CL0 plan-18 MG 0.060 +CL0 plan-18 NB 0.060 +CL0 plan-18 C1B 0.060 +CL0 plan-18 C4B 0.060 +CL0 plan-19 MG 0.060 +CL0 plan-19 NC 0.060 +CL0 plan-19 C1C 0.060 +CL0 plan-19 C4C 0.060 +CL0 plan-20 MG 0.060 +CL0 plan-20 ND 0.060 +CL0 plan-20 C1D 0.060 +CL0 plan-20 C4D 0.060 CL0 plan-1 C1B 0.020 CL0 plan-1 C2B 0.020 CL0 plan-1 C3B 0.020 @@ -1118,14 +1120,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CL0 acedrg 287 "dictionary generator" -CL0 acedrg_database 12 "data source" -CL0 rdkit 2019.09.1 "Chemoinformatics tool" -CL0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CL0 servalcat 0.4.62 'optimization tool' +CL0 acedrg 311 'dictionary generator' +CL0 'acedrg_database' 12 'data source' +CL0 rdkit 2019.09.1 'Chemoinformatics tool' +CL0 servalcat 0.4.93 'optimization tool' +CL0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CL7.cif b/c/CL7.cif index eff53f1b32..c39fc43295 100644 --- a/c/CL7.cif +++ b/c/CL7.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CL7 CL7 "CHLOROPHYLL D" NON-POLYMER 134 64 . data_comp_CL7 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,141 +20,141 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CL7 MG MG MG MG 4.00 -24.157 -8.061 1.200 -CL7 O1A O1A O O 0 -28.575 -10.028 7.687 -CL7 CGA CGA C C 0 -29.089 -10.236 6.611 -CL7 O2A O2A O O 0 -29.620 -11.429 6.242 -CL7 C1 C1 C CH2 0 -29.253 -12.716 6.813 -CL7 C2 C2 C C1 0 -28.085 -13.311 6.081 -CL7 C3 C3 C C 0 -28.047 -14.185 5.060 -CL7 C5 C5 C CH2 0 -26.691 -14.574 4.486 -CL7 C6 C6 C CH2 0 -26.104 -15.910 4.960 -CL7 C7 C7 C CH2 0 -25.688 -16.012 6.451 -CL7 C8 C8 C CH1 0 -25.516 -17.451 7.046 -CL7 C10 C10 C CH2 0 -26.705 -18.473 6.951 -CL7 C11 C11 C CH2 0 -28.044 -18.045 7.592 -CL7 C12 C12 C CH2 0 -28.159 -18.133 9.134 -CL7 C13 C13 C CH1 0 -29.243 -17.238 9.831 -CL7 C15 C15 C CH2 0 -29.163 -15.685 9.656 -CL7 C16 C16 C CH2 0 -27.907 -14.989 10.224 -CL7 C17 C17 C CH2 0 -28.014 -14.426 11.651 -CL7 C18 C18 C CH1 0 -26.747 -13.731 12.208 -CL7 C19 C19 C CH3 0 -27.057 -12.398 12.917 -CL7 C20 C20 C CH3 0 -25.903 -14.656 13.110 -CL7 C14 C14 C CH3 0 -30.680 -17.758 9.562 -CL7 C9 C9 C CH3 0 -24.184 -18.102 6.592 -CL7 C4 C4 C CH3 0 -29.227 -14.836 4.365 -CL7 CBA CBA C CH2 0 -29.248 -9.202 5.526 -CL7 CAA CAA C CH2 0 -27.950 -8.749 4.847 -CL7 C2A C2A C CH1 0 -27.196 -9.814 4.021 -CL7 C1A C1A C CR5 0 -25.807 -9.357 3.607 -CL7 CHA CHA C CR5 0 -24.688 -9.203 4.421 -CL7 CBD CBD C CH1 0 -24.478 -9.634 5.866 -CL7 CGD CGD C C 0 -24.511 -11.143 6.056 -CL7 O2D O2D O O 0 -25.220 -11.501 7.137 -CL7 CED CED C CH3 0 -24.496 -12.064 8.263 -CL7 O1D O1D O O 0 -23.982 -11.925 5.312 -CL7 C3A C3A C CH1 0 -27.827 -10.180 2.635 -CL7 CMA CMA C CH3 0 -28.145 -11.675 2.492 -CL7 C4A C4A C CR5 0 -26.774 -9.666 1.649 -CL7 NA NA N NRD5 -1 -25.720 -9.084 2.258 -CL7 CHB CHB C C1 0 -26.947 -9.741 0.250 -CL7 C1B C1B C CR5 0 -26.235 -9.077 -0.817 -CL7 NB NB N NRD5 -1 -25.218 -8.220 -0.575 -CL7 ND ND N NRD5 -1 -22.974 -7.978 2.878 -CL7 C4D C4D C CR55 0 -23.451 -8.563 4.025 -CL7 C2B C2B C CR5 0 -26.440 -9.177 -2.190 -CL7 CMB CMB C CH3 0 -27.459 -10.034 -2.892 -CL7 C3B C3B C CR5 0 -25.490 -8.321 -2.826 -CL7 CAB CAB C C1 0 -25.366 -8.146 -4.264 -CL7 OBB OBB O O 0 -24.558 -7.444 -4.835 -CL7 C4B C4B C CR5 0 -24.766 -7.730 -1.792 -CL7 CHC CHC C C1 0 -23.691 -6.811 -1.882 -CL7 C1C C1C C CR5 0 -22.633 -6.516 -0.994 -CL7 NC NC N NRD5 -1 -22.539 -7.045 0.257 -CL7 C2C C2C C CR5 0 -21.547 -5.699 -1.218 -CL7 CMC CMC C CH3 0 -21.247 -4.916 -2.471 -CL7 C3C C3C C CR5 0 -20.772 -5.725 -0.087 -CL7 CAC CAC C CH2 0 -19.475 -4.989 0.138 -CL7 CBC CBC C CH3 0 -18.258 -5.809 -0.267 -CL7 C4C C4C C CR5 0 -21.384 -6.572 0.815 -CL7 CHD CHD C C1 0 -20.955 -6.897 2.125 -CL7 C1D C1D C CR5 0 -21.689 -7.541 3.125 -CL7 C2D C2D C CR5 0 -21.351 -7.853 4.462 -CL7 CMD CMD C CH3 0 -20.076 -7.580 5.191 -CL7 C3D C3D C CR55 0 -22.484 -8.504 5.017 -CL7 CAD CAD C CR5 0 -23.023 -9.133 6.226 -CL7 OBD OBD O O 0 -22.524 -9.282 7.333 -CL7 H11C H11C H H 0 -30.025 -13.319 6.770 -CL7 H12C H12C H H 0 -29.015 -12.596 7.758 -CL7 H2 H2 H H 0 -27.256 -13.011 6.414 -CL7 H51C H51C H H 0 -26.043 -13.871 4.694 -CL7 H52C H52C H H 0 -26.763 -14.610 3.512 -CL7 H61C H61C H H 0 -25.313 -16.096 4.407 -CL7 H62C H62C H H 0 -26.764 -16.606 4.758 -CL7 H71C H71C H H 0 -26.360 -15.544 6.991 -CL7 H72C H72C H H 0 -24.842 -15.524 6.563 -CL7 H8 H8 H H 0 -25.427 -17.280 8.022 -CL7 H101 H101 H H 0 -26.425 -19.316 7.372 -CL7 H102 H102 H H 0 -26.871 -18.667 6.003 -CL7 H111 H111 H H 0 -28.750 -18.611 7.209 -CL7 H112 H112 H H 0 -28.246 -17.130 7.306 -CL7 H121 H121 H H 0 -27.286 -17.904 9.521 -CL7 H122 H122 H H 0 -28.336 -19.071 9.368 -CL7 H13 H13 H H 0 -29.068 -17.380 10.799 -CL7 H151 H151 H H 0 -29.953 -15.282 10.080 -CL7 H152 H152 H H 0 -29.218 -15.478 8.698 -CL7 H161 H161 H H 0 -27.677 -14.247 9.622 -CL7 H162 H162 H H 0 -27.150 -15.614 10.196 -CL7 H171 H171 H H 0 -28.263 -15.163 12.251 -CL7 H172 H172 H H 0 -28.758 -13.784 11.663 -CL7 H18 H18 H H 0 -26.171 -13.500 11.432 -CL7 H191 H191 H H 0 -26.230 -11.982 13.216 -CL7 H192 H192 H H 0 -27.632 -12.561 13.685 -CL7 H193 H193 H H 0 -27.510 -11.799 12.299 -CL7 H201 H201 H H 0 -25.650 -15.453 12.612 -CL7 H202 H202 H H 0 -26.422 -14.916 13.890 -CL7 H203 H203 H H 0 -25.098 -14.192 13.398 -CL7 H141 H141 H H 0 -31.319 -17.251 10.093 -CL7 H142 H142 H H 0 -30.741 -18.698 9.804 -CL7 H143 H143 H H 0 -30.896 -17.654 8.620 -CL7 H91C H91C H H 0 -24.063 -18.956 7.042 -CL7 H92C H92C H H 0 -23.439 -17.517 6.816 -CL7 H93C H93C H H 0 -24.200 -18.247 5.631 -CL7 H41C H41C H H 0 -30.059 -14.532 4.752 -CL7 H42C H42C H H 0 -29.170 -15.799 4.459 -CL7 H43C H43C H H 0 -29.218 -14.607 3.423 -CL7 HBA1 HBA1 H H 0 -29.681 -8.413 5.917 -CL7 HBA2 HBA2 H H 0 -29.859 -9.552 4.842 -CL7 HAA1 HAA1 H H 0 -27.339 -8.415 5.543 -CL7 HAA2 HAA2 H H 0 -28.159 -7.987 4.256 -CL7 H2A H2A H H 0 -27.095 -10.621 4.591 -CL7 HBD HBD H H 0 -25.170 -9.212 6.443 -CL7 HED1 HED1 H H 0 -24.034 -12.870 7.980 -CL7 HED2 HED2 H H 0 -25.123 -12.283 8.972 -CL7 HED3 HED3 H H 0 -23.852 -11.415 8.590 -CL7 H3A H3A H H 0 -28.688 -9.707 2.478 -CL7 HMA1 HMA1 H H 0 -28.558 -11.843 1.626 -CL7 HMA2 HMA2 H H 0 -28.761 -11.954 3.196 -CL7 HMA3 HMA3 H H 0 -27.323 -12.197 2.559 -CL7 HHB HHB H H 0 -27.665 -10.276 -0.048 -CL7 HMB1 HMB1 H H 0 -27.798 -9.571 -3.675 -CL7 HMB2 HMB2 H H 0 -28.202 -10.223 -2.298 -CL7 HMB3 HMB3 H H 0 -27.047 -10.870 -3.167 -CL7 HAB HAB H H 0 -25.961 -8.628 -4.810 -CL7 HHC HHC H H 0 -23.641 -6.384 -2.724 -CL7 HMC1 HMC1 H H 0 -20.858 -4.057 -2.244 -CL7 HMC2 HMC2 H H 0 -22.063 -4.758 -2.971 -CL7 HMC3 HMC3 H H 0 -20.625 -5.414 -3.025 -CL7 HAC1 HAC1 H H 0 -19.396 -4.755 1.092 -CL7 HAC2 HAC2 H H 0 -19.476 -4.145 -0.368 -CL7 HBC1 HBC1 H H 0 -17.447 -5.293 -0.101 -CL7 HBC2 HBC2 H H 0 -18.313 -6.028 -1.216 -CL7 HBC3 HBC3 H H 0 -18.230 -6.632 0.254 -CL7 HHD HHD H H 0 -20.087 -6.617 2.380 -CL7 HMD1 HMD1 H H 0 -20.261 -7.472 6.139 -CL7 HMD2 HMD2 H H 0 -19.672 -6.765 4.846 -CL7 HMD3 HMD3 H H 0 -19.463 -8.323 5.063 +CL7 MG MG MG MG 4.00 -23.965 -8.421 1.222 +CL7 O1A O1A O O 0 -28.670 -10.067 7.827 +CL7 CGA CGA C C 0 -29.080 -10.227 6.699 +CL7 O2A O2A O O 0 -29.375 -11.436 6.158 +CL7 C1 C1 C CH2 0 -29.163 -12.734 6.779 +CL7 C2 C2 C C1 0 -27.973 -13.391 6.141 +CL7 C3 C3 C C 0 -27.897 -14.232 5.095 +CL7 C5 C5 C CH2 0 -26.519 -14.608 4.569 +CL7 C6 C6 C CH2 0 -25.944 -15.944 5.055 +CL7 C7 C7 C CH2 0 -25.538 -16.026 6.545 +CL7 C8 C8 C CH1 0 -25.177 -17.445 7.105 +CL7 C10 C10 C CH2 0 -26.202 -18.625 6.947 +CL7 C11 C11 C CH2 0 -27.622 -18.398 7.513 +CL7 C12 C12 C CH2 0 -27.801 -18.456 9.049 +CL7 C13 C13 C CH1 0 -29.096 -17.802 9.648 +CL7 C15 C15 C CH2 0 -29.397 -16.294 9.353 +CL7 C16 C16 C CH2 0 -28.340 -15.272 9.826 +CL7 C17 C17 C CH2 0 -28.509 -14.701 11.244 +CL7 C18 C18 C CH1 0 -27.394 -13.743 11.732 +CL7 C19 C19 C CH3 0 -27.944 -12.529 12.506 +CL7 C20 C20 C CH3 0 -26.295 -14.465 12.541 +CL7 C14 C14 C CH3 0 -30.350 -18.680 9.393 +CL7 C9 C9 C CH3 0 -23.753 -17.883 6.675 +CL7 C4 C4 C CH3 0 -29.048 -14.866 4.340 +CL7 CBA CBA C CH2 0 -29.285 -9.120 5.698 +CL7 CAA CAA C CH2 0 -28.020 -8.600 5.001 +CL7 C2A C2A C CH1 0 -27.184 -9.639 4.215 +CL7 C1A C1A C CR5 0 -25.808 -9.145 3.789 +CL7 CHA CHA C CR5 0 -24.715 -8.888 4.614 +CL7 CBD CBD C CH1 0 -24.562 -9.074 6.120 +CL7 CGD CGD C C 0 -24.605 -10.523 6.577 +CL7 O2D O2D O O 0 -24.961 -10.605 7.872 +CL7 CED CED C CH3 0 -24.933 -11.902 8.525 +CL7 O1D O1D O O 0 -24.320 -11.458 5.875 +CL7 C3A C3A C CH1 0 -27.798 -10.064 2.841 +CL7 CMA CMA C CH3 0 -27.911 -11.582 2.663 +CL7 C4A C4A C CR5 0 -26.841 -9.413 1.850 +CL7 NA NA N NRD5 -1 -25.692 -8.987 2.416 +CL7 CHB CHB C C1 0 -27.166 -9.307 0.488 +CL7 C1B C1B C CR5 0 -26.407 -8.804 -0.634 +CL7 NB NB N NRD5 -1 -25.151 -8.311 -0.502 +CL7 ND ND N NRD5 -1 -22.947 -7.952 2.954 +CL7 C4D C4D C CR55 0 -23.458 -8.333 4.168 +CL7 C2B C2B C CR5 0 -26.790 -8.754 -1.972 +CL7 CMB CMB C CH3 0 -28.101 -9.213 -2.554 +CL7 C3B C3B C CR5 0 -25.707 -8.186 -2.706 +CL7 CAB CAB C C1 0 -25.716 -7.966 -4.144 +CL7 OBB OBB O O 0 -24.830 -7.461 -4.801 +CL7 C4B C4B C CR5 0 -24.715 -7.923 -1.763 +CL7 CHC CHC C C1 0 -23.434 -7.354 -1.977 +CL7 C1C C1C C CR5 0 -22.378 -7.043 -1.097 +CL7 NC NC N NRD5 -1 -22.406 -7.327 0.235 +CL7 C2C C2C C CR5 0 -21.189 -6.415 -1.401 +CL7 CMC CMC C CH3 0 -20.741 -5.929 -2.757 +CL7 C3C C3C C CR5 0 -20.466 -6.318 -0.242 +CL7 CAC CAC C CH2 0 -19.093 -5.713 -0.083 +CL7 CBC CBC C CH3 0 -17.977 -6.739 -0.229 +CL7 C4C C4C C CR5 0 -21.220 -6.892 0.763 +CL7 CHD CHD C C1 0 -20.876 -7.008 2.128 +CL7 C1D C1D C CR5 0 -21.667 -7.479 3.174 +CL7 C2D C2D C CR5 0 -21.378 -7.561 4.557 +CL7 CMD CMD C CH3 0 -20.131 -7.172 5.283 +CL7 C3D C3D C CR55 0 -22.532 -8.106 5.171 +CL7 CAD CAD C CR5 0 -23.119 -8.521 6.447 +CL7 OBD OBD O O 0 -22.660 -8.486 7.580 +CL7 H11C H11C H H 0 -29.966 -13.286 6.666 +CL7 H12C H12C H H 0 -29.001 -12.621 7.740 +CL7 H2 H2 H H 0 -27.162 -13.170 6.567 +CL7 H51C H51C H H 0 -25.884 -13.903 4.805 +CL7 H52C H52C H H 0 -26.555 -14.638 3.592 +CL7 H61C H61C H H 0 -25.153 -16.143 4.507 +CL7 H62C H62C H H 0 -26.610 -16.637 4.864 +CL7 H71C H71C H H 0 -26.278 -15.670 7.083 +CL7 H72C H72C H H 0 -24.770 -15.429 6.685 +CL7 H8 H8 H H 0 -25.140 -17.294 8.087 +CL7 H101 H101 H H 0 -25.828 -19.422 7.383 +CL7 H102 H102 H H 0 -26.288 -18.834 5.991 +CL7 H111 H111 H H 0 -28.210 -19.079 7.120 +CL7 H112 H112 H H 0 -27.950 -17.534 7.185 +CL7 H121 H121 H H 0 -27.026 -18.021 9.466 +CL7 H122 H122 H H 0 -27.776 -19.400 9.320 +CL7 H13 H13 H H 0 -28.930 -17.824 10.628 +CL7 H151 H151 H H 0 -30.256 -16.060 9.770 +CL7 H152 H152 H H 0 -29.511 -16.185 8.384 +CL7 H161 H161 H H 0 -28.349 -14.519 9.195 +CL7 H162 H162 H H 0 -27.448 -15.677 9.760 +CL7 H171 H171 H H 0 -28.577 -15.455 11.872 +CL7 H172 H172 H H 0 -29.369 -14.227 11.272 +CL7 H18 H18 H H 0 -26.948 -13.374 10.925 +CL7 H191 H191 H H 0 -27.212 -11.940 12.760 +CL7 H192 H192 H H 0 -28.406 -12.832 13.307 +CL7 H193 H193 H H 0 -28.566 -12.039 11.942 +CL7 H201 H201 H H 0 -25.907 -15.176 12.001 +CL7 H202 H202 H H 0 -26.680 -14.849 13.348 +CL7 H203 H203 H H 0 -25.597 -13.834 12.785 +CL7 H141 H141 H H 0 -31.118 -18.301 9.854 +CL7 H142 H142 H H 0 -30.194 -19.581 9.725 +CL7 H143 H143 H H 0 -30.536 -18.717 8.440 +CL7 H91C H91C H H 0 -23.524 -18.728 7.100 +CL7 H92C H92C H H 0 -23.106 -17.208 6.942 +CL7 H93C H93C H H 0 -23.721 -17.993 5.709 +CL7 H41C H41C H H 0 -29.894 -14.604 4.726 +CL7 H42C H42C H H 0 -28.972 -15.832 4.379 +CL7 H43C H43C H H 0 -29.025 -14.582 3.412 +CL7 HBA1 HBA1 H H 0 -29.712 -8.366 6.158 +CL7 HBA2 HBA2 H H 0 -29.915 -9.429 5.011 +CL7 HAA1 HAA1 H H 0 -27.442 -8.194 5.684 +CL7 HAA2 HAA2 H H 0 -28.283 -7.879 4.381 +CL7 H2A H2A H H 0 -27.041 -10.425 4.804 +CL7 HBD HBD H H 0 -25.273 -8.563 6.592 +CL7 HED1 HED1 H H 0 -25.517 -12.515 8.055 +CL7 HED2 HED2 H H 0 -25.236 -11.807 9.443 +CL7 HED3 HED3 H H 0 -24.025 -12.247 8.518 +CL7 H3A H3A H H 0 -28.717 -9.708 2.704 +CL7 HMA1 HMA1 H H 0 -28.287 -11.783 1.786 +CL7 HMA2 HMA2 H H 0 -28.495 -11.953 3.350 +CL7 HMA3 HMA3 H H 0 -27.029 -11.992 2.732 +CL7 HHB HHB H H 0 -28.027 -9.613 0.254 +CL7 HMB1 HMB1 H H 0 -28.365 -8.625 -3.280 +CL7 HMB2 HMB2 H H 0 -28.793 -9.195 -1.875 +CL7 HMB3 HMB3 H H 0 -28.007 -10.118 -2.893 +CL7 HAB HAB H H 0 -26.478 -8.248 -4.619 +CL7 HHC HHC H H 0 -23.258 -7.170 -2.887 +CL7 HMC1 HMC1 H H 0 -20.271 -5.085 -2.670 +CL7 HMC2 HMC2 H H 0 -21.507 -5.794 -3.336 +CL7 HMC3 HMC3 H H 0 -20.148 -6.586 -3.157 +CL7 HAC1 HAC1 H H 0 -19.024 -5.295 0.806 +CL7 HAC2 HAC2 H H 0 -18.961 -5.000 -0.748 +CL7 HBC1 HBC1 H H 0 -17.114 -6.299 -0.124 +CL7 HBC2 HBC2 H H 0 -18.026 -7.151 -1.112 +CL7 HBC3 HBC3 H H 0 -18.075 -7.427 0.455 +CL7 HHD HHD H H 0 -19.999 -6.751 2.375 +CL7 HMD1 HMD1 H H 0 -20.351 -6.931 6.199 +CL7 HMD2 HMD2 H H 0 -19.719 -6.412 4.839 +CL7 HMD3 HMD3 H H 0 -19.511 -7.920 5.286 loop_ _chem_comp_tree.comp_id @@ -457,10 +456,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CL7 NA MG SING n 2.09 0.04 2.09 0.04 -CL7 NB MG SING n 2.09 0.04 2.09 0.04 -CL7 MG ND SING n 2.09 0.04 2.09 0.04 -CL7 MG NC SING n 2.09 0.04 2.09 0.04 +CL7 NA MG SINGLE n 2.09 0.04 2.09 0.04 +CL7 NB MG SINGLE n 2.09 0.04 2.09 0.04 +CL7 MG ND SINGLE n 2.09 0.04 2.09 0.04 +CL7 MG NC SINGLE n 2.09 0.04 2.09 0.04 CL7 O1A CGA DOUBLE n 1.205 0.0181 1.205 0.0181 CL7 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 CL7 CGA CBA SINGLE n 1.498 0.0167 1.498 0.0167 @@ -608,270 +607,278 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CL7 O1A CGA O2A 123.012 1.56 -CL7 O1A CGA CBA 125.336 1.50 -CL7 O2A CGA CBA 111.652 1.50 -CL7 CGA O2A C1 116.186 3.00 -CL7 O2A C1 C2 109.743 3.00 -CL7 O2A C1 H11C 109.337 1.50 -CL7 O2A C1 H12C 109.337 1.50 -CL7 C2 C1 H11C 109.744 1.70 -CL7 C2 C1 H12C 109.744 1.70 -CL7 H11C C1 H12C 108.530 1.50 -CL7 C1 C2 C3 126.687 1.50 -CL7 C1 C2 H2 116.859 3.00 -CL7 C3 C2 H2 116.454 1.50 -CL7 C2 C3 C5 121.464 3.00 -CL7 C2 C3 C4 123.136 3.00 -CL7 C5 C3 C4 115.400 1.50 -CL7 C3 C5 C6 113.665 2.18 -CL7 C3 C5 H51C 108.787 1.50 -CL7 C3 C5 H52C 108.787 1.50 -CL7 C6 C5 H51C 108.443 1.50 -CL7 C6 C5 H52C 108.443 1.50 -CL7 H51C C5 H52C 107.670 1.50 -CL7 C5 C6 C7 113.945 2.56 -CL7 C5 C6 H61C 108.455 2.25 -CL7 C5 C6 H62C 108.455 2.25 -CL7 C7 C6 H61C 108.686 1.50 -CL7 C7 C6 H62C 108.686 1.50 -CL7 H61C C6 H62C 107.566 1.82 -CL7 C6 C7 C8 113.555 1.50 -CL7 C6 C7 H71C 108.411 1.50 -CL7 C6 C7 H72C 108.411 1.50 -CL7 C8 C7 H71C 108.535 1.50 -CL7 C8 C7 H72C 108.535 1.50 -CL7 H71C C7 H72C 107.516 1.50 -CL7 C7 C8 C10 112.181 3.00 -CL7 C7 C8 C9 111.582 1.50 -CL7 C7 C8 H8 106.964 2.50 -CL7 C10 C8 C9 111.582 1.50 -CL7 C10 C8 H8 106.964 2.50 -CL7 C9 C8 H8 108.047 1.59 -CL7 C8 C10 C11 113.555 1.50 -CL7 C8 C10 H101 108.535 1.50 -CL7 C8 C10 H102 108.535 1.50 -CL7 C11 C10 H101 108.411 1.50 -CL7 C11 C10 H102 108.411 1.50 -CL7 H101 C10 H102 107.516 1.50 -CL7 C10 C11 C12 114.412 3.00 -CL7 C10 C11 H111 108.686 1.50 -CL7 C10 C11 H112 108.686 1.50 -CL7 C12 C11 H111 108.686 1.50 -CL7 C12 C11 H112 108.686 1.50 -CL7 H111 C11 H112 107.566 1.82 -CL7 C11 C12 C13 113.555 1.50 -CL7 C11 C12 H121 108.411 1.50 -CL7 C11 C12 H122 108.411 1.50 -CL7 C13 C12 H121 108.535 1.50 -CL7 C13 C12 H122 108.535 1.50 -CL7 H121 C12 H122 107.516 1.50 -CL7 C12 C13 C15 112.181 3.00 -CL7 C12 C13 C14 111.582 1.50 -CL7 C12 C13 H13 106.964 2.50 -CL7 C15 C13 C14 111.582 1.50 -CL7 C15 C13 H13 106.964 2.50 -CL7 C14 C13 H13 108.047 1.59 -CL7 C13 C15 C16 113.555 1.50 -CL7 C13 C15 H151 108.535 1.50 -CL7 C13 C15 H152 108.535 1.50 -CL7 C16 C15 H151 108.411 1.50 -CL7 C16 C15 H152 108.411 1.50 -CL7 H151 C15 H152 107.516 1.50 -CL7 C15 C16 C17 114.412 3.00 -CL7 C15 C16 H161 108.686 1.50 -CL7 C15 C16 H162 108.686 1.50 -CL7 C17 C16 H161 108.686 1.50 -CL7 C17 C16 H162 108.686 1.50 -CL7 H161 C16 H162 107.566 1.82 -CL7 C16 C17 C18 115.401 1.50 -CL7 C16 C17 H171 108.411 1.50 -CL7 C16 C17 H172 108.411 1.50 -CL7 C18 C17 H171 108.450 1.50 -CL7 C18 C17 H172 108.450 1.50 -CL7 H171 C17 H172 107.516 1.50 -CL7 C17 C18 C19 111.499 3.00 -CL7 C17 C18 C20 111.499 3.00 -CL7 C17 C18 H18 107.743 1.50 -CL7 C19 C18 C20 110.647 1.82 -CL7 C19 C18 H18 107.962 1.81 -CL7 C20 C18 H18 107.962 1.81 -CL7 C18 C19 H191 109.527 1.50 -CL7 C18 C19 H192 109.527 1.50 -CL7 C18 C19 H193 109.527 1.50 -CL7 H191 C19 H192 109.390 1.50 -CL7 H191 C19 H193 109.390 1.50 -CL7 H192 C19 H193 109.390 1.50 -CL7 C18 C20 H201 109.527 1.50 -CL7 C18 C20 H202 109.527 1.50 -CL7 C18 C20 H203 109.527 1.50 -CL7 H201 C20 H202 109.390 1.50 -CL7 H201 C20 H203 109.390 1.50 -CL7 H202 C20 H203 109.390 1.50 -CL7 C13 C14 H141 109.709 1.50 -CL7 C13 C14 H142 109.709 1.50 -CL7 C13 C14 H143 109.709 1.50 -CL7 H141 C14 H142 109.390 1.50 -CL7 H141 C14 H143 109.390 1.50 -CL7 H142 C14 H143 109.390 1.50 -CL7 C8 C9 H91C 109.709 1.50 -CL7 C8 C9 H92C 109.709 1.50 -CL7 C8 C9 H93C 109.709 1.50 -CL7 H91C C9 H92C 109.390 1.50 -CL7 H91C C9 H93C 109.390 1.50 -CL7 H92C C9 H93C 109.390 1.50 -CL7 C3 C4 H41C 109.593 1.50 -CL7 C3 C4 H42C 109.593 1.50 -CL7 C3 C4 H43C 109.593 1.50 -CL7 H41C C4 H42C 109.310 2.16 -CL7 H41C C4 H43C 109.310 2.16 -CL7 H42C C4 H43C 109.310 2.16 -CL7 CGA CBA CAA 112.753 3.00 -CL7 CGA CBA HBA1 108.908 1.50 -CL7 CGA CBA HBA2 108.908 1.50 -CL7 CAA CBA HBA1 108.907 1.50 -CL7 CAA CBA HBA2 108.907 1.50 -CL7 HBA1 CBA HBA2 107.539 1.50 -CL7 CBA CAA C2A 114.776 1.50 -CL7 CBA CAA HAA1 108.901 1.50 -CL7 CBA CAA HAA2 108.901 1.50 -CL7 C2A CAA HAA1 108.647 1.50 -CL7 C2A CAA HAA2 108.647 1.50 -CL7 HAA1 CAA HAA2 107.711 1.50 -CL7 CAA C2A C1A 112.476 3.00 -CL7 CAA C2A C3A 112.326 3.00 -CL7 CAA C2A H2A 108.352 2.14 -CL7 C1A C2A C3A 101.706 1.50 -CL7 C1A C2A H2A 110.823 3.00 -CL7 C3A C2A H2A 110.493 3.00 -CL7 C2A C1A CHA 125.976 1.50 -CL7 C2A C1A NA 113.172 1.50 -CL7 CHA C1A NA 120.852 1.50 -CL7 C1A CHA CBD 126.054 1.50 -CL7 C1A CHA C4D 128.223 3.00 -CL7 CBD CHA C4D 105.724 1.50 -CL7 CHA CBD CGD 112.379 1.50 -CL7 CHA CBD CAD 104.366 1.50 -CL7 CHA CBD HBD 109.659 1.50 -CL7 CGD CBD CAD 108.936 3.00 -CL7 CGD CBD HBD 108.997 2.84 -CL7 CAD CBD HBD 112.478 3.00 -CL7 CBD CGD O2D 112.094 1.50 -CL7 CBD CGD O1D 124.250 1.50 -CL7 O2D CGD O1D 123.655 1.75 -CL7 CGD O2D CED 116.110 1.50 -CL7 O2D CED HED1 109.385 1.50 -CL7 O2D CED HED2 109.385 1.50 -CL7 O2D CED HED3 109.385 1.50 -CL7 HED1 CED HED2 109.526 2.98 -CL7 HED1 CED HED3 109.526 2.98 -CL7 HED2 CED HED3 109.526 2.98 -CL7 C2A C3A CMA 112.414 1.50 -CL7 C2A C3A C4A 101.953 1.50 -CL7 C2A C3A H3A 110.907 3.00 -CL7 CMA C3A C4A 112.951 1.50 -CL7 CMA C3A H3A 106.927 3.00 -CL7 C4A C3A H3A 110.632 3.00 -CL7 C3A CMA HMA1 109.886 1.50 -CL7 C3A CMA HMA2 109.886 1.50 -CL7 C3A CMA HMA3 109.886 1.50 -CL7 HMA1 CMA HMA2 109.374 2.18 -CL7 HMA1 CMA HMA3 109.374 2.18 -CL7 HMA2 CMA HMA3 109.374 2.18 -CL7 C3A C4A NA 113.574 1.50 -CL7 C3A C4A CHB 122.183 2.05 -CL7 NA C4A CHB 124.242 1.50 -CL7 C1A NA C4A 108.091 1.50 -CL7 C4A CHB C1B 126.280 3.00 -CL7 C4A CHB HHB 116.721 1.50 -CL7 C1B CHB HHB 116.999 3.00 -CL7 CHB C1B NB 122.477 3.00 -CL7 CHB C1B C2B 128.232 3.00 -CL7 NB C1B C2B 109.291 1.50 -CL7 C1B NB C4B 105.796 3.00 -CL7 C4D ND C1D 106.332 3.00 -CL7 CHA C4D ND 138.344 3.00 -CL7 CHA C4D C3D 112.932 3.00 -CL7 ND C4D C3D 108.723 3.00 -CL7 C1B C2B CMB 126.778 1.50 -CL7 C1B C2B C3B 108.186 3.00 -CL7 CMB C2B C3B 125.036 3.00 -CL7 C2B CMB HMB1 109.572 1.50 -CL7 C2B CMB HMB2 109.572 1.50 -CL7 C2B CMB HMB3 109.572 1.50 -CL7 HMB1 CMB HMB2 109.322 1.87 -CL7 HMB1 CMB HMB3 109.322 1.87 -CL7 HMB2 CMB HMB3 109.322 1.87 -CL7 C2B C3B CAB 124.148 3.00 -CL7 C2B C3B C4B 107.432 3.00 -CL7 CAB C3B C4B 128.419 3.00 -CL7 C3B CAB OBB 125.241 2.01 -CL7 C3B CAB HAB 117.196 1.50 -CL7 OBB CAB HAB 117.560 1.50 -CL7 NB C4B C3B 109.294 2.29 -CL7 NB C4B CHC 121.757 3.00 -CL7 C3B C4B CHC 128.949 3.00 -CL7 C4B CHC C1C 124.237 3.00 -CL7 C4B CHC HHC 117.882 3.00 -CL7 C1C CHC HHC 117.882 3.00 -CL7 CHC C1C NC 122.751 3.00 -CL7 CHC C1C C2C 128.506 3.00 -CL7 NC C1C C2C 108.743 1.50 -CL7 C1C NC C4C 105.249 3.00 -CL7 C1C C2C CMC 126.624 1.50 -CL7 C1C C2C C3C 108.632 3.00 -CL7 CMC C2C C3C 124.744 3.00 -CL7 C2C CMC HMC1 109.572 1.50 -CL7 C2C CMC HMC2 109.572 1.50 -CL7 C2C CMC HMC3 109.572 1.50 -CL7 HMC1 CMC HMC2 109.322 1.87 -CL7 HMC1 CMC HMC3 109.322 1.87 -CL7 HMC2 CMC HMC3 109.322 1.87 -CL7 C2C C3C CAC 125.891 1.50 -CL7 C2C C3C C4C 108.632 3.00 -CL7 CAC C3C C4C 125.476 3.00 -CL7 C3C CAC CBC 112.705 1.50 -CL7 C3C CAC HAC1 109.068 1.50 -CL7 C3C CAC HAC2 109.068 1.50 -CL7 CBC CAC HAC1 108.996 1.50 -CL7 CBC CAC HAC2 108.996 1.50 -CL7 HAC1 CAC HAC2 107.849 1.50 -CL7 CAC CBC HBC1 109.532 1.50 -CL7 CAC CBC HBC2 109.532 1.50 -CL7 CAC CBC HBC3 109.532 1.50 -CL7 HBC1 CBC HBC2 109.323 2.47 -CL7 HBC1 CBC HBC3 109.323 2.47 -CL7 HBC2 CBC HBC3 109.323 2.47 -CL7 NC C4C C3C 108.743 1.50 -CL7 NC C4C CHD 122.751 3.00 -CL7 C3C C4C CHD 128.506 3.00 -CL7 C4C CHD C1D 124.237 3.00 -CL7 C4C CHD HHD 117.882 3.00 -CL7 C1D CHD HHD 117.882 3.00 -CL7 ND C1D CHD 122.578 3.00 -CL7 ND C1D C2D 109.090 1.50 -CL7 CHD C1D C2D 128.332 3.00 -CL7 C1D C2D CMD 126.278 3.00 -CL7 C1D C2D C3D 107.688 3.00 -CL7 CMD C2D C3D 126.034 2.54 -CL7 C2D CMD HMD1 109.553 1.50 -CL7 C2D CMD HMD2 109.553 1.50 -CL7 C2D CMD HMD3 109.553 1.50 -CL7 HMD1 CMD HMD2 109.464 1.50 -CL7 HMD1 CMD HMD3 109.464 1.50 -CL7 HMD2 CMD HMD3 109.464 1.50 -CL7 C4D C3D C2D 108.166 3.00 -CL7 C4D C3D CAD 108.596 3.00 -CL7 C2D C3D CAD 143.238 2.44 -CL7 CBD CAD C3D 106.575 1.50 -CL7 CBD CAD OBD 122.928 1.50 -CL7 C3D CAD OBD 130.496 1.50 -CL7 NB MG NA 90.0 5.0 -CL7 NB MG ND 180.0 5.0 -CL7 NB MG NC 90.0 5.0 -CL7 NA MG ND 90.0 5.0 -CL7 NA MG NC 180.0 5.0 -CL7 ND MG NC 90.0 5.0 +CL7 MG NA C1A 125.9545 5.0 +CL7 MG NA C4A 125.9545 5.0 +CL7 MG NB C1B 127.1020 5.0 +CL7 MG NB C4B 127.1020 5.0 +CL7 MG ND C4D 126.8340 5.0 +CL7 MG ND C1D 126.8340 5.0 +CL7 MG NC C1C 127.3755 5.0 +CL7 MG NC C4C 127.3755 5.0 +CL7 O1A CGA O2A 123.012 1.56 +CL7 O1A CGA CBA 125.336 1.50 +CL7 O2A CGA CBA 111.652 1.50 +CL7 CGA O2A C1 116.186 3.00 +CL7 O2A C1 C2 109.743 3.00 +CL7 O2A C1 H11C 109.337 1.50 +CL7 O2A C1 H12C 109.337 1.50 +CL7 C2 C1 H11C 109.744 1.70 +CL7 C2 C1 H12C 109.744 1.70 +CL7 H11C C1 H12C 108.530 1.50 +CL7 C1 C2 C3 126.687 1.50 +CL7 C1 C2 H2 116.859 3.00 +CL7 C3 C2 H2 116.454 1.50 +CL7 C2 C3 C5 121.464 3.00 +CL7 C2 C3 C4 123.136 3.00 +CL7 C5 C3 C4 115.400 1.50 +CL7 C3 C5 C6 113.665 2.18 +CL7 C3 C5 H51C 108.787 1.50 +CL7 C3 C5 H52C 108.787 1.50 +CL7 C6 C5 H51C 108.443 1.50 +CL7 C6 C5 H52C 108.443 1.50 +CL7 H51C C5 H52C 107.670 1.50 +CL7 C5 C6 C7 113.945 2.56 +CL7 C5 C6 H61C 108.455 2.25 +CL7 C5 C6 H62C 108.455 2.25 +CL7 C7 C6 H61C 108.686 1.50 +CL7 C7 C6 H62C 108.686 1.50 +CL7 H61C C6 H62C 107.566 1.82 +CL7 C6 C7 C8 113.555 1.50 +CL7 C6 C7 H71C 108.411 1.50 +CL7 C6 C7 H72C 108.411 1.50 +CL7 C8 C7 H71C 108.535 1.50 +CL7 C8 C7 H72C 108.535 1.50 +CL7 H71C C7 H72C 107.516 1.50 +CL7 C7 C8 C10 112.181 3.00 +CL7 C7 C8 C9 111.582 1.50 +CL7 C7 C8 H8 106.964 2.50 +CL7 C10 C8 C9 111.582 1.50 +CL7 C10 C8 H8 106.964 2.50 +CL7 C9 C8 H8 108.047 1.59 +CL7 C8 C10 C11 113.555 1.50 +CL7 C8 C10 H101 108.535 1.50 +CL7 C8 C10 H102 108.535 1.50 +CL7 C11 C10 H101 108.411 1.50 +CL7 C11 C10 H102 108.411 1.50 +CL7 H101 C10 H102 107.516 1.50 +CL7 C10 C11 C12 114.412 3.00 +CL7 C10 C11 H111 108.686 1.50 +CL7 C10 C11 H112 108.686 1.50 +CL7 C12 C11 H111 108.686 1.50 +CL7 C12 C11 H112 108.686 1.50 +CL7 H111 C11 H112 107.566 1.82 +CL7 C11 C12 C13 113.555 1.50 +CL7 C11 C12 H121 108.411 1.50 +CL7 C11 C12 H122 108.411 1.50 +CL7 C13 C12 H121 108.535 1.50 +CL7 C13 C12 H122 108.535 1.50 +CL7 H121 C12 H122 107.516 1.50 +CL7 C12 C13 C15 112.181 3.00 +CL7 C12 C13 C14 111.582 1.50 +CL7 C12 C13 H13 106.964 2.50 +CL7 C15 C13 C14 111.582 1.50 +CL7 C15 C13 H13 106.964 2.50 +CL7 C14 C13 H13 108.047 1.59 +CL7 C13 C15 C16 113.555 1.50 +CL7 C13 C15 H151 108.535 1.50 +CL7 C13 C15 H152 108.535 1.50 +CL7 C16 C15 H151 108.411 1.50 +CL7 C16 C15 H152 108.411 1.50 +CL7 H151 C15 H152 107.516 1.50 +CL7 C15 C16 C17 114.412 3.00 +CL7 C15 C16 H161 108.686 1.50 +CL7 C15 C16 H162 108.686 1.50 +CL7 C17 C16 H161 108.686 1.50 +CL7 C17 C16 H162 108.686 1.50 +CL7 H161 C16 H162 107.566 1.82 +CL7 C16 C17 C18 115.401 1.50 +CL7 C16 C17 H171 108.411 1.50 +CL7 C16 C17 H172 108.411 1.50 +CL7 C18 C17 H171 108.450 1.50 +CL7 C18 C17 H172 108.450 1.50 +CL7 H171 C17 H172 107.516 1.50 +CL7 C17 C18 C19 111.499 3.00 +CL7 C17 C18 C20 111.499 3.00 +CL7 C17 C18 H18 107.743 1.50 +CL7 C19 C18 C20 110.647 1.82 +CL7 C19 C18 H18 107.962 1.81 +CL7 C20 C18 H18 107.962 1.81 +CL7 C18 C19 H191 109.527 1.50 +CL7 C18 C19 H192 109.527 1.50 +CL7 C18 C19 H193 109.527 1.50 +CL7 H191 C19 H192 109.390 1.50 +CL7 H191 C19 H193 109.390 1.50 +CL7 H192 C19 H193 109.390 1.50 +CL7 C18 C20 H201 109.527 1.50 +CL7 C18 C20 H202 109.527 1.50 +CL7 C18 C20 H203 109.527 1.50 +CL7 H201 C20 H202 109.390 1.50 +CL7 H201 C20 H203 109.390 1.50 +CL7 H202 C20 H203 109.390 1.50 +CL7 C13 C14 H141 109.709 1.50 +CL7 C13 C14 H142 109.709 1.50 +CL7 C13 C14 H143 109.709 1.50 +CL7 H141 C14 H142 109.390 1.50 +CL7 H141 C14 H143 109.390 1.50 +CL7 H142 C14 H143 109.390 1.50 +CL7 C8 C9 H91C 109.709 1.50 +CL7 C8 C9 H92C 109.709 1.50 +CL7 C8 C9 H93C 109.709 1.50 +CL7 H91C C9 H92C 109.390 1.50 +CL7 H91C C9 H93C 109.390 1.50 +CL7 H92C C9 H93C 109.390 1.50 +CL7 C3 C4 H41C 109.593 1.50 +CL7 C3 C4 H42C 109.593 1.50 +CL7 C3 C4 H43C 109.593 1.50 +CL7 H41C C4 H42C 109.310 2.16 +CL7 H41C C4 H43C 109.310 2.16 +CL7 H42C C4 H43C 109.310 2.16 +CL7 CGA CBA CAA 112.753 3.00 +CL7 CGA CBA HBA1 108.908 1.50 +CL7 CGA CBA HBA2 108.908 1.50 +CL7 CAA CBA HBA1 108.907 1.50 +CL7 CAA CBA HBA2 108.907 1.50 +CL7 HBA1 CBA HBA2 107.539 1.50 +CL7 CBA CAA C2A 114.776 1.50 +CL7 CBA CAA HAA1 108.901 1.50 +CL7 CBA CAA HAA2 108.901 1.50 +CL7 C2A CAA HAA1 108.647 1.50 +CL7 C2A CAA HAA2 108.647 1.50 +CL7 HAA1 CAA HAA2 107.711 1.50 +CL7 CAA C2A C1A 112.476 3.00 +CL7 CAA C2A C3A 112.326 3.00 +CL7 CAA C2A H2A 108.352 2.14 +CL7 C1A C2A C3A 101.706 1.50 +CL7 C1A C2A H2A 110.823 3.00 +CL7 C3A C2A H2A 110.493 3.00 +CL7 C2A C1A CHA 125.976 1.50 +CL7 C2A C1A NA 113.172 1.50 +CL7 CHA C1A NA 120.852 1.50 +CL7 C1A CHA CBD 126.054 1.50 +CL7 C1A CHA C4D 128.223 3.00 +CL7 CBD CHA C4D 105.724 1.50 +CL7 CHA CBD CGD 112.379 1.50 +CL7 CHA CBD CAD 104.366 1.50 +CL7 CHA CBD HBD 109.659 1.50 +CL7 CGD CBD CAD 108.936 3.00 +CL7 CGD CBD HBD 108.997 2.84 +CL7 CAD CBD HBD 112.478 3.00 +CL7 CBD CGD O2D 112.094 1.50 +CL7 CBD CGD O1D 124.250 1.50 +CL7 O2D CGD O1D 123.655 1.75 +CL7 CGD O2D CED 116.110 1.50 +CL7 O2D CED HED1 109.385 1.50 +CL7 O2D CED HED2 109.385 1.50 +CL7 O2D CED HED3 109.385 1.50 +CL7 HED1 CED HED2 109.526 2.98 +CL7 HED1 CED HED3 109.526 2.98 +CL7 HED2 CED HED3 109.526 2.98 +CL7 C2A C3A CMA 112.414 1.50 +CL7 C2A C3A C4A 101.953 1.50 +CL7 C2A C3A H3A 110.907 3.00 +CL7 CMA C3A C4A 112.951 1.50 +CL7 CMA C3A H3A 106.927 3.00 +CL7 C4A C3A H3A 110.632 3.00 +CL7 C3A CMA HMA1 109.886 1.50 +CL7 C3A CMA HMA2 109.886 1.50 +CL7 C3A CMA HMA3 109.886 1.50 +CL7 HMA1 CMA HMA2 109.374 2.18 +CL7 HMA1 CMA HMA3 109.374 2.18 +CL7 HMA2 CMA HMA3 109.374 2.18 +CL7 C3A C4A NA 113.574 1.50 +CL7 C3A C4A CHB 122.183 2.05 +CL7 NA C4A CHB 124.242 1.50 +CL7 C1A NA C4A 108.091 1.50 +CL7 C4A CHB C1B 126.280 3.00 +CL7 C4A CHB HHB 116.721 1.50 +CL7 C1B CHB HHB 116.999 3.00 +CL7 CHB C1B NB 122.477 3.00 +CL7 CHB C1B C2B 128.232 3.00 +CL7 NB C1B C2B 109.291 1.50 +CL7 C1B NB C4B 105.796 3.00 +CL7 C4D ND C1D 106.332 3.00 +CL7 CHA C4D ND 138.344 3.00 +CL7 CHA C4D C3D 112.932 3.00 +CL7 ND C4D C3D 108.723 3.00 +CL7 C1B C2B CMB 126.778 1.50 +CL7 C1B C2B C3B 108.186 3.00 +CL7 CMB C2B C3B 125.036 3.00 +CL7 C2B CMB HMB1 109.572 1.50 +CL7 C2B CMB HMB2 109.572 1.50 +CL7 C2B CMB HMB3 109.572 1.50 +CL7 HMB1 CMB HMB2 109.322 1.87 +CL7 HMB1 CMB HMB3 109.322 1.87 +CL7 HMB2 CMB HMB3 109.322 1.87 +CL7 C2B C3B CAB 124.148 3.00 +CL7 C2B C3B C4B 107.432 3.00 +CL7 CAB C3B C4B 128.419 3.00 +CL7 C3B CAB OBB 125.241 2.01 +CL7 C3B CAB HAB 117.196 1.50 +CL7 OBB CAB HAB 117.560 1.50 +CL7 NB C4B C3B 109.294 2.29 +CL7 NB C4B CHC 121.757 3.00 +CL7 C3B C4B CHC 128.949 3.00 +CL7 C4B CHC C1C 124.237 3.00 +CL7 C4B CHC HHC 117.882 3.00 +CL7 C1C CHC HHC 117.882 3.00 +CL7 CHC C1C NC 122.751 3.00 +CL7 CHC C1C C2C 128.506 3.00 +CL7 NC C1C C2C 108.743 1.50 +CL7 C1C NC C4C 105.249 3.00 +CL7 C1C C2C CMC 126.624 1.50 +CL7 C1C C2C C3C 108.632 3.00 +CL7 CMC C2C C3C 124.744 3.00 +CL7 C2C CMC HMC1 109.572 1.50 +CL7 C2C CMC HMC2 109.572 1.50 +CL7 C2C CMC HMC3 109.572 1.50 +CL7 HMC1 CMC HMC2 109.322 1.87 +CL7 HMC1 CMC HMC3 109.322 1.87 +CL7 HMC2 CMC HMC3 109.322 1.87 +CL7 C2C C3C CAC 125.891 1.50 +CL7 C2C C3C C4C 108.632 3.00 +CL7 CAC C3C C4C 125.476 3.00 +CL7 C3C CAC CBC 112.705 1.50 +CL7 C3C CAC HAC1 109.068 1.50 +CL7 C3C CAC HAC2 109.068 1.50 +CL7 CBC CAC HAC1 108.996 1.50 +CL7 CBC CAC HAC2 108.996 1.50 +CL7 HAC1 CAC HAC2 107.849 1.50 +CL7 CAC CBC HBC1 109.532 1.50 +CL7 CAC CBC HBC2 109.532 1.50 +CL7 CAC CBC HBC3 109.532 1.50 +CL7 HBC1 CBC HBC2 109.323 2.47 +CL7 HBC1 CBC HBC3 109.323 2.47 +CL7 HBC2 CBC HBC3 109.323 2.47 +CL7 NC C4C C3C 108.743 1.50 +CL7 NC C4C CHD 122.751 3.00 +CL7 C3C C4C CHD 128.506 3.00 +CL7 C4C CHD C1D 124.237 3.00 +CL7 C4C CHD HHD 117.882 3.00 +CL7 C1D CHD HHD 117.882 3.00 +CL7 ND C1D CHD 122.578 3.00 +CL7 ND C1D C2D 109.090 1.50 +CL7 CHD C1D C2D 128.332 3.00 +CL7 C1D C2D CMD 126.278 3.00 +CL7 C1D C2D C3D 107.688 3.00 +CL7 CMD C2D C3D 126.034 2.54 +CL7 C2D CMD HMD1 109.553 1.50 +CL7 C2D CMD HMD2 109.553 1.50 +CL7 C2D CMD HMD3 109.553 1.50 +CL7 HMD1 CMD HMD2 109.464 1.50 +CL7 HMD1 CMD HMD3 109.464 1.50 +CL7 HMD2 CMD HMD3 109.464 1.50 +CL7 C4D C3D C2D 108.166 3.00 +CL7 C4D C3D CAD 108.596 3.00 +CL7 C2D C3D CAD 143.238 2.44 +CL7 CBD CAD C3D 106.575 1.50 +CL7 CBD CAD OBD 122.928 1.50 +CL7 C3D CAD OBD 130.496 1.50 +CL7 NB MG NA 87.68 4.56 +CL7 NB MG ND 156.75 5.59 +CL7 NB MG NC 87.68 4.56 +CL7 NA MG ND 87.68 4.56 +CL7 NA MG NC 156.75 5.59 +CL7 ND MG NC 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -883,91 +890,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CL7 sp3_sp3_49 C8 C10 C11 C12 180.000 10.0 3 -CL7 sp3_sp3_58 C10 C11 C12 C13 180.000 10.0 3 -CL7 sp3_sp3_67 C11 C12 C13 C15 180.000 10.0 3 -CL7 sp3_sp3_76 C12 C13 C15 C16 180.000 10.0 3 -CL7 sp3_sp3_85 C12 C13 C14 H141 180.000 10.0 3 -CL7 sp3_sp3_94 C13 C15 C16 C17 180.000 10.0 3 -CL7 sp3_sp3_103 C15 C16 C17 C18 180.000 10.0 3 -CL7 sp3_sp3_113 C16 C17 C18 C19 -60.000 10.0 3 -CL7 sp3_sp3_121 C17 C18 C19 H191 180.000 10.0 3 -CL7 sp3_sp3_133 C17 C18 C20 H201 60.000 10.0 3 -CL7 sp2_sp2_47 O1A CGA O2A C1 180.000 5.0 2 -CL7 sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -CL7 sp3_sp3_139 C2A CAA CBA CGA 180.000 10.0 3 -CL7 sp3_sp3_148 C1A C2A CAA CBA 180.000 10.0 3 -CL7 sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 -CL7 sp3_sp3_161 CAA C2A C3A CMA 180.000 10.0 3 -CL7 sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 -CL7 sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 -CL7 sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -CL7 sp2_sp3_17 C1A CHA CBD CGD -60.000 20.0 6 -CL7 sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 -CL7 sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 -CL7 sp2_sp3_49 O2D CGD CBD CHA 0.000 20.0 6 -CL7 sp2_sp3_23 OBD CAD CBD CGD -60.000 20.0 6 -CL7 sp2_sp2_61 CBD CGD O2D CED 180.000 5.0 2 -CL7 sp3_sp3_1 C2 C1 O2A CGA 180.000 20.0 3 -CL7 sp3_sp3_167 HED1 CED O2D CGD -60.000 20.0 3 -CL7 sp3_sp3_170 C2A C3A CMA HMA1 180.000 10.0 3 -CL7 sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -CL7 sp2_sp2_3 C3A C4A NA C1A 0.000 5.0 1 -CL7 sp2_sp2_63 C3A C4A CHB C1B 180.000 5.0 2 -CL7 sp2_sp2_66 NA C4A CHB HHB 180.000 5.0 2 -CL7 sp2_sp2_67 C2B C1B CHB C4A 180.000 5.0 2 -CL7 sp2_sp2_70 NB C1B CHB HHB 180.000 5.0 2 -CL7 const_sp2_sp2_5 C2B C1B NB C4B 0.000 0.0 1 -CL7 const_71 NB C1B C2B C3B 0.000 0.0 1 -CL7 const_74 CHB C1B C2B CMB 0.000 0.0 1 -CL7 const_sp2_sp2_7 C3B C4B NB C1B 0.000 0.0 1 -CL7 sp2_sp3_32 C3 C2 C1 O2A 120.000 20.0 6 -CL7 const_29 C3D C4D ND C1D 0.000 0.0 1 -CL7 const_75 C2D C1D ND C4D 0.000 0.0 1 -CL7 const_31 C2D C3D C4D ND 0.000 0.0 1 -CL7 const_34 CAD C3D C4D CHA 0.000 0.0 1 -CL7 sp2_sp3_55 C1B C2B CMB HMB1 150.000 20.0 6 -CL7 const_13 C1B C2B C3B C4B 0.000 0.0 1 -CL7 const_16 CMB C2B C3B CAB 0.000 0.0 1 -CL7 sp2_sp2_77 C2B C3B CAB OBB 180.000 5.0 2 -CL7 sp2_sp2_80 C4B C3B CAB HAB 180.000 5.0 2 -CL7 const_sp2_sp2_9 C2B C3B C4B NB 0.000 0.0 1 -CL7 const_12 CAB C3B C4B CHC 0.000 0.0 1 -CL7 sp2_sp2_81 C3B C4B CHC C1C 180.000 5.0 2 -CL7 sp2_sp2_84 NB C4B CHC HHC 180.000 5.0 2 -CL7 sp2_sp2_85 C2C C1C CHC C4B 180.000 5.0 2 -CL7 sp2_sp2_88 NC C1C CHC HHC 180.000 5.0 2 -CL7 const_17 C2C C1C NC C4C 0.000 0.0 1 -CL7 const_89 NC C1C C2C C3C 0.000 0.0 1 -CL7 const_92 CHC C1C C2C CMC 0.000 0.0 1 -CL7 sp2_sp2_49 C1 C2 C3 C5 180.000 5.0 2 -CL7 sp2_sp2_52 H2 C2 C3 C4 180.000 5.0 2 -CL7 const_19 C3C C4C NC C1C 0.000 0.0 1 -CL7 sp2_sp3_61 C1C C2C CMC HMC1 150.000 20.0 6 -CL7 const_25 C1C C2C C3C C4C 0.000 0.0 1 -CL7 const_28 CMC C2C C3C CAC 0.000 0.0 1 -CL7 sp2_sp3_68 C2C C3C CAC CBC -90.000 20.0 6 -CL7 const_21 C2C C3C C4C NC 0.000 0.0 1 -CL7 const_24 CAC C3C C4C CHD 0.000 0.0 1 -CL7 sp3_sp3_179 C3C CAC CBC HBC1 180.000 10.0 3 -CL7 sp2_sp2_93 C3C C4C CHD C1D 180.000 5.0 2 -CL7 sp2_sp2_96 NC C4C CHD HHD 180.000 5.0 2 -CL7 sp2_sp2_97 C2D C1D CHD C4C 180.000 5.0 2 -CL7 sp2_sp2_100 ND C1D CHD HHD 180.000 5.0 2 -CL7 const_39 ND C1D C2D C3D 0.000 0.0 1 -CL7 const_42 CHD C1D C2D CMD 0.000 0.0 1 -CL7 sp2_sp3_73 C1D C2D CMD HMD1 150.000 20.0 6 -CL7 const_35 C1D C2D C3D C4D 0.000 0.0 1 -CL7 const_38 CMD C2D C3D CAD 0.000 0.0 1 -CL7 sp2_sp3_43 C2 C3 C4 H41C 0.000 20.0 6 -CL7 sp2_sp3_38 C2 C3 C5 C6 120.000 20.0 6 -CL7 sp2_sp2_43 C4D C3D CAD CBD 0.000 5.0 1 -CL7 sp2_sp2_46 C2D C3D CAD OBD 0.000 5.0 1 -CL7 sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 -CL7 sp3_sp3_13 C5 C6 C7 C8 180.000 10.0 3 -CL7 sp3_sp3_22 C6 C7 C8 C10 180.000 10.0 3 -CL7 sp3_sp3_31 C11 C10 C8 C7 180.000 10.0 3 -CL7 sp3_sp3_40 C7 C8 C9 H91C 180.000 10.0 3 +CL7 sp3_sp3_1 C8 C10 C11 C12 180.000 10.0 3 +CL7 sp3_sp3_2 C10 C11 C12 C13 180.000 10.0 3 +CL7 sp3_sp3_3 C11 C12 C13 C15 180.000 10.0 3 +CL7 sp3_sp3_4 C12 C13 C15 C16 180.000 10.0 3 +CL7 sp3_sp3_5 C12 C13 C14 H141 180.000 10.0 3 +CL7 sp3_sp3_6 C13 C15 C16 C17 180.000 10.0 3 +CL7 sp3_sp3_7 C15 C16 C17 C18 180.000 10.0 3 +CL7 sp3_sp3_8 C16 C17 C18 C19 -60.000 10.0 3 +CL7 sp3_sp3_9 C17 C18 C19 H191 180.000 10.0 3 +CL7 sp3_sp3_10 C17 C18 C20 H201 60.000 10.0 3 +CL7 sp2_sp2_1 O1A CGA O2A C1 180.000 5.0 2 +CL7 sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +CL7 sp3_sp3_11 C2A CAA CBA CGA 180.000 10.0 3 +CL7 sp3_sp3_12 C1A C2A CAA CBA 180.000 10.0 3 +CL7 sp2_sp3_2 CHA C1A C2A CAA -60.000 20.0 6 +CL7 sp3_sp3_13 CAA C2A C3A CMA 180.000 10.0 3 +CL7 sp2_sp2_2 C2A C1A CHA CBD 180.000 5.0 2 +CL7 sp2_sp2_3 C2A C1A NA C4A 0.000 5.0 1 +CL7 sp2_sp3_3 C1A CHA CBD CGD -60.000 20.0 6 +CL7 sp2_sp2_4 ND C4D CHA C1A 0.000 5.0 1 +CL7 sp2_sp3_4 O2D CGD CBD CHA 0.000 20.0 6 +CL7 sp2_sp3_5 OBD CAD CBD CGD -60.000 20.0 6 +CL7 sp2_sp2_5 O1D CGD O2D CED 0.000 5.0 2 +CL7 sp2_sp3_6 C2 C1 O2A CGA 180.000 20.0 3 +CL7 sp2_sp3_7 HED1 CED O2D CGD -60.000 20.0 3 +CL7 sp3_sp3_14 C2A C3A CMA HMA1 180.000 10.0 3 +CL7 sp2_sp3_8 CHB C4A C3A CMA -60.000 20.0 6 +CL7 sp2_sp2_6 CHB C4A NA C1A 180.000 5.0 1 +CL7 sp2_sp2_7 C3A C4A CHB C1B 180.000 5.0 2 +CL7 sp2_sp2_8 NB C1B CHB C4A 0.000 5.0 2 +CL7 const_0 CHB C1B NB C4B 180.000 0.0 1 +CL7 const_1 CHB C1B C2B CMB 0.000 0.0 1 +CL7 const_2 CHC C4B NB C1B 180.000 0.0 1 +CL7 sp2_sp3_9 C3 C2 C1 O2A 120.000 20.0 6 +CL7 const_3 CHA C4D ND C1D 180.000 0.0 1 +CL7 const_4 CHD C1D ND C4D 180.000 0.0 1 +CL7 const_5 C2D C3D C4D CHA 180.000 0.0 1 +CL7 sp2_sp3_10 C1B C2B CMB HMB1 150.000 20.0 6 +CL7 const_6 CMB C2B C3B CAB 0.000 0.0 1 +CL7 sp2_sp2_9 C2B C3B CAB OBB 180.000 5.0 2 +CL7 const_7 CAB C3B C4B CHC 0.000 0.0 1 +CL7 sp2_sp2_10 NB C4B CHC C1C 0.000 5.0 2 +CL7 sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +CL7 const_8 CHC C1C NC C4C 180.000 0.0 1 +CL7 const_9 CHC C1C C2C CMC 0.000 0.0 1 +CL7 sp2_sp2_12 C1 C2 C3 C5 180.000 5.0 2 +CL7 const_10 CHD C4C NC C1C 180.000 0.0 1 +CL7 sp2_sp3_11 C1C C2C CMC HMC1 150.000 20.0 6 +CL7 const_11 CMC C2C C3C CAC 0.000 0.0 1 +CL7 sp2_sp3_12 C2C C3C CAC CBC -90.000 20.0 6 +CL7 const_12 CAC C3C C4C CHD 0.000 0.0 1 +CL7 sp3_sp3_15 C3C CAC CBC HBC1 180.000 10.0 3 +CL7 sp2_sp2_13 NC C4C CHD C1D 0.000 5.0 2 +CL7 sp2_sp2_14 ND C1D CHD C4C 0.000 5.0 2 +CL7 const_13 CHD C1D C2D CMD 0.000 0.0 1 +CL7 sp2_sp3_13 C1D C2D CMD HMD1 150.000 20.0 6 +CL7 const_14 CMD C2D C3D C4D 180.000 0.0 1 +CL7 sp2_sp3_14 C2 C3 C4 H41C 0.000 20.0 6 +CL7 sp2_sp3_15 C2 C3 C5 C6 120.000 20.0 6 +CL7 sp2_sp2_15 C4D C3D CAD OBD 180.000 5.0 1 +CL7 sp3_sp3_16 C3 C5 C6 C7 180.000 10.0 3 +CL7 sp3_sp3_17 C5 C6 C7 C8 180.000 10.0 3 +CL7 sp3_sp3_18 C6 C7 C8 C10 180.000 10.0 3 +CL7 sp3_sp3_19 C11 C10 C8 C7 180.000 10.0 3 +CL7 sp3_sp3_20 C7 C8 C9 H91C 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -979,16 +966,32 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CL7 chir_1 C8 C7 C10 C9 negative CL7 chir_2 C13 C12 C15 C14 negative -CL7 chir_3 C2A C1A C3A CAA positive -CL7 chir_4 CBD CGD CAD CHA negative -CL7 chir_5 C3A C4A C2A CMA positive -CL7 chir_6 C18 C17 C19 C20 both +CL7 chir_3 C18 C17 C19 C20 both +CL7 chir_4 C2A C1A C3A CAA positive +CL7 chir_5 CBD CGD CAD CHA negative +CL7 chir_6 C3A C4A C2A CMA positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CL7 plan-16 MG 0.060 +CL7 plan-16 NA 0.060 +CL7 plan-16 C1A 0.060 +CL7 plan-16 C4A 0.060 +CL7 plan-17 MG 0.060 +CL7 plan-17 NB 0.060 +CL7 plan-17 C1B 0.060 +CL7 plan-17 C4B 0.060 +CL7 plan-18 MG 0.060 +CL7 plan-18 ND 0.060 +CL7 plan-18 C4D 0.060 +CL7 plan-18 C1D 0.060 +CL7 plan-19 MG 0.060 +CL7 plan-19 NC 0.060 +CL7 plan-19 C1C 0.060 +CL7 plan-19 C4C 0.060 CL7 plan-1 C1B 0.020 CL7 plan-1 C2B 0.020 CL7 plan-1 C3B 0.020 @@ -1101,14 +1104,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CL7 acedrg 290 "dictionary generator" -CL7 acedrg_database 12 "data source" -CL7 rdkit 2019.09.1 "Chemoinformatics tool" -CL7 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CL7 servalcat 0.4.62 'optimization tool' +CL7 acedrg 311 'dictionary generator' +CL7 'acedrg_database' 12 'data source' +CL7 rdkit 2019.09.1 'Chemoinformatics tool' +CL7 servalcat 0.4.93 'optimization tool' +CL7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CLA.cif b/c/CLA.cif index 7416a0f5db..ed7723ff19 100644 --- a/c/CLA.cif +++ b/c/CLA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CLA CLA "CHLOROPHYLL A" NON-POLYMER 136 64 . data_comp_CLA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,143 +20,143 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLA MG MG MG MG 2.00 72.397 131.382 76.312 -CLA CHA CHA C CR5 0 73.631 130.151 73.358 -CLA CHB CHB C C1 0 75.421 132.930 76.782 -CLA CHC CHC C C1 0 71.108 132.734 79.053 -CLA CHD CHD C C1 0 69.560 129.287 76.026 -CLA NA NA N NRD5 0 74.137 131.695 75.119 -CLA C1A C1A C CR5 0 74.370 131.218 73.851 -CLA C2A C2A C CH1 0 75.482 131.982 73.155 -CLA C3A C3A C CH1 0 76.301 132.455 74.403 -CLA C4A C4A C CR5 0 75.249 132.354 75.511 -CLA CMA CMA C CH3 0 77.554 131.611 74.674 -CLA CAA CAA C CH2 0 74.948 133.032 72.149 -CLA CBA CBA C CH2 0 74.223 134.263 72.713 -CLA CGA CGA C C 0 73.249 134.924 71.779 -CLA O1A O1A O O 0 72.047 134.810 71.845 -CLA O2A O2A O O 0 73.875 135.713 70.874 -CLA NB NB N NRD5 -1 73.156 132.723 77.702 -CLA C1B C1B C CR5 0 74.460 133.056 77.861 -CLA C2B C2B C CR5 0 74.665 133.477 79.170 -CLA C3B C3B C CR5 0 73.414 133.444 79.837 -CLA C4B C4B C CR5 0 72.499 132.964 78.901 -CLA CMB CMB C CH3 0 75.968 133.909 79.786 -CLA CAB CAB C C1 0 73.214 133.776 81.270 -CLA CBB CBB C C2 0 72.349 133.325 82.147 -CLA NC NC N NRD5 0 70.614 131.009 77.410 -CLA C1C C1C C CR5 0 70.228 131.834 78.418 -CLA C2C C2C C CR5 0 68.894 131.621 78.685 -CLA C3C C3C C CR5 0 68.456 130.637 77.837 -CLA C4C C4C C CR5 0 69.532 130.251 77.062 -CLA CMC CMC C CH3 0 68.058 132.326 79.722 -CLA CAC CAC C CH2 0 67.062 130.069 77.755 -CLA CBC CBC C CH3 0 66.200 130.773 76.717 -CLA ND ND N NRD5 -1 71.613 130.007 75.000 -CLA C1D C1D C CR5 0 70.529 129.156 75.027 -CLA C2D C2D C CR5 0 70.628 128.258 73.938 -CLA C3D C3D C CR55 0 71.825 128.597 73.250 -CLA C4D C4D C CR55 0 72.392 129.666 73.924 -CLA CMD CMD C CH3 0 69.697 127.156 73.550 -CLA CAD CAD C CR5 0 72.685 128.265 72.108 -CLA OBD OBD O O 0 72.551 127.421 71.233 -CLA CBD CBD C CH1 0 73.924 129.244 72.173 -CLA CGD CGD C C 0 75.178 128.405 72.361 -CLA O1D O1D O O 0 75.525 127.941 73.414 -CLA O2D O2D O O 0 75.829 128.201 71.206 -CLA CED CED C CH3 0 77.135 128.816 71.054 -CLA C1 C1 C CH2 0 73.506 135.745 69.466 -CLA C2 C2 C C1 0 74.070 134.540 68.775 -CLA C3 C3 C C 0 73.451 133.448 68.303 -CLA C4 C4 C CH3 0 74.223 132.153 68.172 -CLA C5 C5 C CH2 0 72.035 133.395 67.752 -CLA C6 C6 C CH2 0 70.913 133.239 68.781 -CLA C7 C7 C CH2 0 70.650 131.837 69.348 -CLA C8 C8 C CH1 0 69.524 131.775 70.434 -CLA C9 C9 C CH3 0 70.110 131.729 71.864 -CLA C10 C10 C CH2 0 68.423 130.683 70.229 -CLA C11 C11 C CH2 0 67.003 131.229 69.989 -CLA C12 C12 C CH2 0 65.856 130.187 69.984 -CLA C13 C13 C CH1 0 64.886 130.167 71.215 -CLA C14 C14 C CH3 0 63.912 131.377 71.219 -CLA C15 C15 C CH2 0 65.520 129.921 72.625 -CLA C16 C16 C CH2 0 65.886 128.456 72.945 -CLA C17 C17 C CH2 0 64.876 127.677 73.804 -CLA C18 C18 C CH1 0 65.182 126.176 74.032 -CLA C19 C19 C CH3 0 65.101 125.764 75.515 -CLA C20 C20 C CH3 0 64.315 125.252 73.152 -CLA HHB HHB H H 0 76.277 133.286 76.961 -CLA HHC HHC H H 0 70.738 133.216 79.778 -CLA HHD HHD H H 0 68.826 128.693 75.960 -CLA H2A H2A H H 0 76.028 131.348 72.622 -CLA H3A H3A H H 0 76.624 133.390 74.312 -CLA HMA1 HMA1 H H 0 78.017 131.954 75.461 -CLA HMA2 HMA2 H H 0 78.156 131.652 73.908 -CLA HMA3 HMA3 H H 0 77.301 130.682 74.835 -CLA HAA1 HAA1 H H 0 74.334 132.570 71.532 -CLA HAA2 HAA2 H H 0 75.711 133.348 71.612 -CLA HBA1 HBA1 H H 0 74.897 134.925 72.977 -CLA HBA2 HBA2 H H 0 73.739 134.005 73.527 -CLA HMB1 HMB1 H H 0 75.819 134.660 80.383 -CLA HMB2 HMB2 H H 0 76.590 134.179 79.094 -CLA HMB3 HMB3 H H 0 76.349 133.171 80.289 -CLA HAB HAB H H 0 73.861 134.347 81.654 -CLA HBB1 HBB1 H H 0 72.376 133.636 83.037 -CLA HBB2 HBB2 H H 0 71.692 132.699 81.889 -CLA HMC1 HMC1 H H 0 67.144 132.418 79.407 -CLA HMC2 HMC2 H H 0 68.415 133.212 79.892 -CLA HMC3 HMC3 H H 0 68.063 131.815 80.547 -CLA HAC1 HAC1 H H 0 66.623 130.137 78.634 -CLA HAC2 HAC2 H H 0 67.114 129.112 77.528 -CLA HBC1 HBC1 H H 0 65.313 130.369 76.701 -CLA HBC2 HBC2 H H 0 66.611 130.685 75.837 -CLA HBC3 HBC3 H H 0 66.121 131.718 76.944 -CLA HMD1 HMD1 H H 0 69.670 127.080 72.581 -CLA HMD2 HMD2 H H 0 68.805 127.349 73.884 -CLA HMD3 HMD3 H H 0 70.010 126.318 73.930 -CLA HBD HBD H H 0 74.014 129.793 71.348 -CLA HED1 HED1 H H 0 77.049 129.781 71.125 -CLA HED2 HED2 H H 0 77.500 128.587 70.184 -CLA HED3 HED3 H H 0 77.729 128.490 71.750 -CLA H11 H11 H H 0 73.870 136.560 69.056 -CLA H12 H12 H H 0 72.530 135.768 69.386 -CLA H2 H2 H H 0 75.014 134.527 68.778 -CLA H41 H41 H H 0 75.109 132.245 68.557 -CLA H42 H42 H H 0 74.310 131.918 67.235 -CLA H43 H43 H H 0 73.752 131.443 68.636 -CLA H51 H51 H H 0 71.965 132.660 67.110 -CLA H52 H52 H H 0 71.870 134.221 67.257 -CLA H61 H61 H H 0 70.086 133.561 68.358 -CLA H62 H62 H H 0 71.108 133.845 69.527 -CLA H71 H71 H H 0 71.489 131.496 69.730 -CLA H72 H72 H H 0 70.412 131.248 68.599 -CLA H8 H8 H H 0 69.046 132.644 70.358 -CLA H91 H91 H H 0 69.390 131.756 72.517 -CLA H92 H92 H H 0 70.697 132.491 72.004 -CLA H93 H93 H H 0 70.617 130.909 71.981 -CLA H101 H101 H H 0 68.398 130.099 71.019 -CLA H102 H102 H H 0 68.665 130.119 69.462 -CLA H111 H111 H H 0 66.997 131.690 69.122 -CLA H112 H112 H H 0 66.814 131.911 70.672 -CLA H121 H121 H H 0 66.252 129.292 69.901 -CLA H122 H122 H H 0 65.322 130.336 69.174 -CLA H13 H13 H H 0 64.328 129.362 71.046 -CLA H141 H141 H H 0 63.264 131.277 71.937 -CLA H142 H142 H H 0 63.441 131.422 70.369 -CLA H143 H143 H H 0 64.413 132.199 71.352 -CLA H151 H151 H H 0 64.895 130.239 73.314 -CLA H152 H152 H H 0 66.334 130.463 72.707 -CLA H161 H161 H H 0 66.749 128.455 73.413 -CLA H162 H162 H H 0 66.021 127.968 72.102 -CLA H171 H171 H H 0 63.991 127.760 73.384 -CLA H172 H172 H H 0 64.820 128.125 74.676 -CLA H18 H18 H H 0 66.123 126.020 73.755 -CLA H191 H191 H H 0 65.335 124.824 75.610 -CLA H192 H192 H H 0 64.198 125.907 75.847 -CLA H193 H193 H H 0 65.723 126.301 76.036 -CLA H201 H201 H H 0 64.447 125.477 72.215 -CLA H202 H202 H H 0 63.376 125.368 73.380 -CLA H203 H203 H H 0 64.570 124.324 73.296 +CLA MG MG MG MG 2.00 72.782 131.119 77.104 +CLA CHA CHA C CR5 0 73.303 130.229 73.770 +CLA CHB CHB C C1 0 75.531 133.141 76.881 +CLA CHC CHC C C1 0 71.938 132.442 80.111 +CLA CHD CHD C C1 0 69.662 129.477 77.017 +CLA NA NA N NRD5 1 74.187 131.612 75.529 +CLA C1A C1A C CR5 0 74.257 131.127 74.233 +CLA C2A C2A C CH1 0 75.425 131.711 73.450 +CLA C3A C3A C CH1 0 76.325 132.218 74.625 +CLA C4A C4A C CR5 0 75.295 132.353 75.744 +CLA CMA CMA C CH3 0 77.477 131.268 74.977 +CLA CAA CAA C CH2 0 75.011 132.722 72.349 +CLA CBA CBA C CH2 0 74.443 134.079 72.790 +CLA CGA CGA C C 0 73.517 134.759 71.816 +CLA O1A O1A O O 0 72.358 135.022 72.046 +CLA O2A O2A O O 0 74.138 135.055 70.647 +CLA NB NB N NRD5 -1 73.607 132.612 78.328 +CLA C1B C1B C CR5 0 74.752 133.301 78.094 +CLA C2B C2B C CR5 0 75.017 134.132 79.179 +CLA C3B C3B C CR5 0 73.981 133.956 80.133 +CLA C4B C4B C CR5 0 73.131 132.996 79.578 +CLA CMB CMB C CH3 0 76.183 135.072 79.331 +CLA CAB CAB C C1 0 73.940 134.680 81.440 +CLA CBB CBB C C2 0 73.059 134.773 82.411 +CLA NC NC N NRD5 1 71.047 131.005 78.348 +CLA C1C C1C C CR5 0 70.966 131.564 79.585 +CLA C2C C2C C CR5 0 69.811 131.132 80.201 +CLA C3C C3C C CR5 0 69.170 130.289 79.334 +CLA C4C C4C C CR5 0 69.935 130.221 78.186 +CLA CMC CMC C CH3 0 69.333 131.501 81.583 +CLA CAC CAC C CH2 0 67.864 129.571 79.574 +CLA CBC CBC C CH3 0 66.659 130.352 79.068 +CLA ND ND N NRD5 -1 71.617 130.097 75.733 +CLA C1D C1D C CR5 0 70.426 129.404 75.853 +CLA C2D C2D C CR5 0 70.190 128.685 74.655 +CLA C3D C3D C CR55 0 71.289 128.960 73.803 +CLA C4D C4D C CR55 0 72.124 129.822 74.493 +CLA CMD CMD C CH3 0 69.045 127.791 74.307 +CLA CAD CAD C CR5 0 71.878 128.706 72.484 +CLA OBD OBD O O 0 71.453 128.066 71.533 +CLA CBD CBD C CH1 0 73.285 129.423 72.479 +CLA CGD CGD C C 0 74.355 128.344 72.438 +CLA O1D O1D O O 0 74.737 127.746 73.410 +CLA O2D O2D O O 0 74.794 128.136 71.184 +CLA CED CED C CH3 0 75.788 127.101 70.964 +CLA C1 C1 C CH2 0 73.534 135.829 69.572 +CLA C2 C2 C C1 0 72.557 135.035 68.754 +CLA C3 C3 C C 0 72.752 133.938 68.003 +CLA C4 C4 C CH3 0 74.078 133.237 67.787 +CLA C5 C5 C CH2 0 71.591 133.309 67.245 +CLA C6 C6 C CH2 0 70.330 132.910 68.039 +CLA C7 C7 C CH2 0 70.496 131.937 69.230 +CLA C8 C8 C CH1 0 69.504 132.145 70.427 +CLA C9 C9 C CH3 0 70.237 132.089 71.784 +CLA C10 C10 C CH2 0 68.246 131.219 70.413 +CLA C11 C11 C CH2 0 67.012 131.775 69.668 +CLA C12 C12 C CH2 0 66.056 130.758 68.996 +CLA C13 C13 C CH1 0 64.786 130.301 69.800 +CLA C14 C14 C CH3 0 63.662 131.371 69.751 +CLA C15 C15 C CH2 0 64.965 129.737 71.247 +CLA C16 C16 C CH2 0 65.727 128.398 71.378 +CLA C17 C17 C CH2 0 64.896 127.096 71.405 +CLA C18 C18 C CH1 0 65.500 125.893 72.187 +CLA C19 C19 C CH3 0 64.546 125.351 73.271 +CLA C20 C20 C CH3 0 65.996 124.758 71.269 +CLA HHB HHB H H 0 76.327 133.647 76.863 +CLA HHC HHC H H 0 71.797 132.677 81.013 +CLA HHD HHD H H 0 68.867 128.964 77.006 +CLA H2A H2A H H 0 75.883 130.968 72.978 +CLA H3A H3A H H 0 76.753 133.095 74.434 +CLA HMA1 HMA1 H H 0 77.996 131.640 75.714 +CLA HMA2 HMA2 H H 0 78.060 131.152 74.203 +CLA HMA3 HMA3 H H 0 77.121 130.400 75.244 +CLA HAA1 HAA1 H H 0 74.341 132.283 71.776 +CLA HAA2 HAA2 H H 0 75.802 132.892 71.787 +CLA HBA1 HBA1 H H 0 75.196 134.683 72.970 +CLA HBA2 HBA2 H H 0 73.960 133.963 73.636 +CLA HMB1 HMB1 H H 0 75.886 135.904 79.733 +CLA HMB2 HMB2 H H 0 76.572 135.268 78.465 +CLA HMB3 HMB3 H H 0 76.857 134.664 79.900 +CLA HAB HAB H H 0 74.713 135.179 81.649 +CLA HBB1 HBB1 H H 0 73.264 135.278 83.181 +CLA HBB2 HBB2 H H 0 72.217 134.360 82.334 +CLA HMC1 HMC1 H H 0 68.364 131.494 81.615 +CLA HMC2 HMC2 H H 0 69.641 132.391 81.815 +CLA HMC3 HMC3 H H 0 69.680 130.864 82.228 +CLA HAC1 HAC1 H H 0 67.752 129.400 80.537 +CLA HAC2 HAC2 H H 0 67.887 128.696 79.124 +CLA HBC1 HBC1 H H 0 65.845 129.845 79.242 +CLA HBC2 HBC2 H H 0 66.747 130.503 78.108 +CLA HBC3 HBC3 H H 0 66.610 131.211 79.527 +CLA HMD1 HMD1 H H 0 68.912 127.794 73.344 +CLA HMD2 HMD2 H H 0 68.239 128.110 74.745 +CLA HMD3 HMD3 H H 0 69.238 126.886 74.603 +CLA HBD HBD H H 0 73.398 130.034 71.702 +CLA HED1 HED1 H H 0 76.588 127.307 71.475 +CLA HED2 HED2 H H 0 76.008 127.061 70.019 +CLA HED3 HED3 H H 0 75.431 126.245 71.251 +CLA H11 H11 H H 0 74.247 136.164 68.985 +CLA H12 H12 H H 0 73.072 136.604 69.961 +CLA H2 H2 H H 0 71.684 135.394 68.769 +CLA H41 H41 H H 0 74.779 133.665 68.298 +CLA H42 H42 H H 0 74.313 133.267 66.847 +CLA H43 H43 H H 0 74.007 132.311 68.068 +CLA H51 H51 H H 0 71.910 132.507 66.785 +CLA H52 H52 H H 0 71.313 133.939 66.551 +CLA H61 H61 H H 0 69.702 132.507 67.401 +CLA H62 H62 H H 0 69.918 133.744 68.355 +CLA H71 H71 H H 0 71.416 132.012 69.566 +CLA H72 H72 H H 0 70.393 131.022 68.888 +CLA H8 H8 H H 0 69.149 133.070 70.346 +CLA H91 H91 H H 0 69.617 132.297 72.504 +CLA H92 H92 H H 0 70.962 132.737 71.794 +CLA H93 H93 H H 0 70.602 131.201 71.923 +CLA H101 H101 H H 0 67.975 131.037 71.340 +CLA H102 H102 H H 0 68.494 130.357 70.014 +CLA H111 H111 H H 0 67.323 132.393 68.970 +CLA H112 H112 H H 0 66.497 132.317 70.305 +CLA H121 H121 H H 0 66.571 129.954 68.769 +CLA H122 H122 H H 0 65.757 131.149 68.145 +CLA H13 H13 H H 0 64.455 129.522 69.276 +CLA H141 H141 H H 0 62.855 131.024 70.172 +CLA H142 H142 H H 0 63.464 131.599 68.826 +CLA H143 H143 H H 0 63.952 132.169 70.224 +CLA H151 H151 H H 0 64.076 129.624 71.651 +CLA H152 H152 H H 0 65.438 130.408 71.785 +CLA H161 H161 H H 0 66.256 128.446 72.205 +CLA H162 H162 H H 0 66.374 128.325 70.643 +CLA H171 H171 H H 0 64.743 126.822 70.474 +CLA H172 H172 H H 0 64.015 127.304 71.786 +CLA H18 H18 H H 0 66.302 126.221 72.671 +CLA H191 H191 H H 0 64.980 124.634 73.765 +CLA H192 H192 H H 0 63.735 125.010 72.854 +CLA H193 H193 H H 0 64.313 126.067 73.887 +CLA H201 H201 H H 0 66.659 125.108 70.650 +CLA H202 H202 H H 0 65.248 124.392 70.766 +CLA H203 H203 H H 0 66.401 124.054 71.805 loop_ _chem_comp_tree.comp_id @@ -463,10 +462,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLA MG NA SING n 2.09 0.04 2.09 0.04 -CLA MG NB SING n 2.09 0.04 2.09 0.04 -CLA MG NC SING n 2.09 0.04 2.09 0.04 -CLA MG ND SING n 2.09 0.04 2.09 0.04 +CLA MG NA SINGLE n 2.09 0.04 2.09 0.04 +CLA MG NB SINGLE n 2.09 0.04 2.09 0.04 +CLA MG NC SINGLE n 2.09 0.04 2.09 0.04 +CLA MG ND SINGLE n 2.09 0.04 2.09 0.04 CLA CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 CLA CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 CLA CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 @@ -616,273 +615,281 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLA C1A CHA C4D 128.223 3.00 -CLA C1A CHA CBD 126.054 1.50 -CLA C4D CHA CBD 105.724 1.50 -CLA C4A CHB C1B 126.280 3.00 -CLA C4A CHB HHB 116.721 1.50 -CLA C1B CHB HHB 116.999 3.00 -CLA C4B CHC C1C 124.237 3.00 -CLA C4B CHC HHC 117.882 3.00 -CLA C1C CHC HHC 117.882 3.00 -CLA C4C CHD C1D 124.237 3.00 -CLA C4C CHD HHD 117.882 3.00 -CLA C1D CHD HHD 117.882 3.00 -CLA C1A NA C4A 108.091 1.50 -CLA CHA C1A NA 120.852 1.50 -CLA CHA C1A C2A 125.976 1.50 -CLA NA C1A C2A 113.172 1.50 -CLA C1A C2A C3A 101.706 1.50 -CLA C1A C2A CAA 112.476 3.00 -CLA C1A C2A H2A 110.823 3.00 -CLA C3A C2A CAA 112.326 3.00 -CLA C3A C2A H2A 110.493 3.00 -CLA CAA C2A H2A 108.352 2.14 -CLA C2A C3A C4A 101.953 1.50 -CLA C2A C3A CMA 112.414 1.50 -CLA C2A C3A H3A 110.907 3.00 -CLA C4A C3A CMA 112.951 1.50 -CLA C4A C3A H3A 110.632 3.00 -CLA CMA C3A H3A 106.927 3.00 -CLA CHB C4A NA 124.242 1.50 -CLA CHB C4A C3A 122.183 2.05 -CLA NA C4A C3A 113.574 1.50 -CLA C3A CMA HMA1 109.886 1.50 -CLA C3A CMA HMA2 109.886 1.50 -CLA C3A CMA HMA3 109.886 1.50 -CLA HMA1 CMA HMA2 109.374 2.18 -CLA HMA1 CMA HMA3 109.374 2.18 -CLA HMA2 CMA HMA3 109.374 2.18 -CLA C2A CAA CBA 114.776 1.50 -CLA C2A CAA HAA1 108.647 1.50 -CLA C2A CAA HAA2 108.647 1.50 -CLA CBA CAA HAA1 108.901 1.50 -CLA CBA CAA HAA2 108.901 1.50 -CLA HAA1 CAA HAA2 107.711 1.50 -CLA CAA CBA CGA 112.753 3.00 -CLA CAA CBA HBA1 108.907 1.50 -CLA CAA CBA HBA2 108.907 1.50 -CLA CGA CBA HBA1 108.908 1.50 -CLA CGA CBA HBA2 108.908 1.50 -CLA HBA1 CBA HBA2 107.539 1.50 -CLA CBA CGA O1A 125.336 1.50 -CLA CBA CGA O2A 111.652 1.50 -CLA O1A CGA O2A 123.012 1.56 -CLA CGA O2A C1 116.186 3.00 -CLA C1B NB C4B 105.796 3.00 -CLA CHB C1B NB 122.477 3.00 -CLA CHB C1B C2B 128.232 3.00 -CLA NB C1B C2B 109.291 1.50 -CLA C1B C2B C3B 108.186 3.00 -CLA C1B C2B CMB 126.778 1.50 -CLA C3B C2B CMB 125.036 3.00 -CLA C2B C3B C4B 107.432 3.00 -CLA C2B C3B CAB 125.770 3.00 -CLA C4B C3B CAB 126.798 3.00 -CLA CHC C4B NB 121.757 3.00 -CLA CHC C4B C3B 128.949 3.00 -CLA NB C4B C3B 109.294 2.29 -CLA C2B CMB HMB1 109.572 1.50 -CLA C2B CMB HMB2 109.572 1.50 -CLA C2B CMB HMB3 109.572 1.50 -CLA HMB1 CMB HMB2 109.322 1.87 -CLA HMB1 CMB HMB3 109.322 1.87 -CLA HMB2 CMB HMB3 109.322 1.87 -CLA C3B CAB CBB 127.109 3.00 -CLA C3B CAB HAB 116.019 1.61 -CLA CBB CAB HAB 116.872 2.59 -CLA CAB CBB HBB1 119.970 1.50 -CLA CAB CBB HBB2 119.970 1.50 -CLA HBB1 CBB HBB2 120.061 1.50 -CLA C1C NC C4C 105.249 3.00 -CLA CHC C1C NC 122.751 3.00 -CLA CHC C1C C2C 128.506 3.00 -CLA NC C1C C2C 108.743 1.50 -CLA C1C C2C C3C 108.632 3.00 -CLA C1C C2C CMC 126.624 1.50 -CLA C3C C2C CMC 124.744 3.00 -CLA C2C C3C C4C 108.632 3.00 -CLA C2C C3C CAC 125.891 1.50 -CLA C4C C3C CAC 125.476 3.00 -CLA CHD C4C NC 122.751 3.00 -CLA CHD C4C C3C 128.506 3.00 -CLA NC C4C C3C 108.743 1.50 -CLA C2C CMC HMC1 109.572 1.50 -CLA C2C CMC HMC2 109.572 1.50 -CLA C2C CMC HMC3 109.572 1.50 -CLA HMC1 CMC HMC2 109.322 1.87 -CLA HMC1 CMC HMC3 109.322 1.87 -CLA HMC2 CMC HMC3 109.322 1.87 -CLA C3C CAC CBC 112.705 1.50 -CLA C3C CAC HAC1 109.068 1.50 -CLA C3C CAC HAC2 109.068 1.50 -CLA CBC CAC HAC1 108.996 1.50 -CLA CBC CAC HAC2 108.996 1.50 -CLA HAC1 CAC HAC2 107.849 1.50 -CLA CAC CBC HBC1 109.532 1.50 -CLA CAC CBC HBC2 109.532 1.50 -CLA CAC CBC HBC3 109.532 1.50 -CLA HBC1 CBC HBC2 109.323 2.47 -CLA HBC1 CBC HBC3 109.323 2.47 -CLA HBC2 CBC HBC3 109.323 2.47 -CLA C1D ND C4D 106.332 3.00 -CLA CHD C1D ND 122.578 3.00 -CLA CHD C1D C2D 128.332 3.00 -CLA ND C1D C2D 109.090 1.50 -CLA C1D C2D C3D 107.688 3.00 -CLA C1D C2D CMD 126.278 3.00 -CLA C3D C2D CMD 126.034 2.54 -CLA C2D C3D C4D 108.166 3.00 -CLA C2D C3D CAD 143.238 2.44 -CLA C4D C3D CAD 108.596 3.00 -CLA CHA C4D ND 138.344 3.00 -CLA CHA C4D C3D 112.932 3.00 -CLA ND C4D C3D 108.723 3.00 -CLA C2D CMD HMD1 109.553 1.50 -CLA C2D CMD HMD2 109.553 1.50 -CLA C2D CMD HMD3 109.553 1.50 -CLA HMD1 CMD HMD2 109.464 1.50 -CLA HMD1 CMD HMD3 109.464 1.50 -CLA HMD2 CMD HMD3 109.464 1.50 -CLA C3D CAD OBD 130.496 1.50 -CLA C3D CAD CBD 106.575 1.50 -CLA OBD CAD CBD 122.928 1.50 -CLA CHA CBD CAD 104.366 1.50 -CLA CHA CBD CGD 112.379 1.50 -CLA CHA CBD HBD 109.659 1.50 -CLA CAD CBD CGD 108.936 3.00 -CLA CAD CBD HBD 112.478 3.00 -CLA CGD CBD HBD 108.997 2.84 -CLA CBD CGD O1D 124.250 1.50 -CLA CBD CGD O2D 112.094 1.50 -CLA O1D CGD O2D 123.655 1.75 -CLA CGD O2D CED 116.110 1.50 -CLA O2D CED HED1 109.385 1.50 -CLA O2D CED HED2 109.385 1.50 -CLA O2D CED HED3 109.385 1.50 -CLA HED1 CED HED2 109.526 2.98 -CLA HED1 CED HED3 109.526 2.98 -CLA HED2 CED HED3 109.526 2.98 -CLA O2A C1 C2 109.743 3.00 -CLA O2A C1 H11 109.337 1.50 -CLA O2A C1 H12 109.337 1.50 -CLA C2 C1 H11 109.744 1.70 -CLA C2 C1 H12 109.744 1.70 -CLA H11 C1 H12 108.530 1.50 -CLA C1 C2 C3 126.687 1.50 -CLA C1 C2 H2 116.859 3.00 -CLA C3 C2 H2 116.454 1.50 -CLA C2 C3 C4 123.136 3.00 -CLA C2 C3 C5 121.464 3.00 -CLA C4 C3 C5 115.400 1.50 -CLA C3 C4 H41 109.593 1.50 -CLA C3 C4 H42 109.593 1.50 -CLA C3 C4 H43 109.593 1.50 -CLA H41 C4 H42 109.310 2.16 -CLA H41 C4 H43 109.310 2.16 -CLA H42 C4 H43 109.310 2.16 -CLA C3 C5 C6 113.665 2.18 -CLA C3 C5 H51 108.787 1.50 -CLA C3 C5 H52 108.787 1.50 -CLA C6 C5 H51 108.443 1.50 -CLA C6 C5 H52 108.443 1.50 -CLA H51 C5 H52 107.670 1.50 -CLA C5 C6 C7 113.945 2.56 -CLA C5 C6 H61 108.455 2.25 -CLA C5 C6 H62 108.455 2.25 -CLA C7 C6 H61 108.686 1.50 -CLA C7 C6 H62 108.686 1.50 -CLA H61 C6 H62 107.566 1.82 -CLA C6 C7 C8 113.555 1.50 -CLA C6 C7 H71 108.411 1.50 -CLA C6 C7 H72 108.411 1.50 -CLA C8 C7 H71 108.535 1.50 -CLA C8 C7 H72 108.535 1.50 -CLA H71 C7 H72 107.516 1.50 -CLA C7 C8 C9 111.582 1.50 -CLA C7 C8 C10 112.181 3.00 -CLA C7 C8 H8 106.964 2.50 -CLA C9 C8 C10 111.582 1.50 -CLA C9 C8 H8 108.047 1.59 -CLA C10 C8 H8 106.964 2.50 -CLA C8 C9 H91 109.709 1.50 -CLA C8 C9 H92 109.709 1.50 -CLA C8 C9 H93 109.709 1.50 -CLA H91 C9 H92 109.390 1.50 -CLA H91 C9 H93 109.390 1.50 -CLA H92 C9 H93 109.390 1.50 -CLA C8 C10 C11 113.555 1.50 -CLA C8 C10 H101 108.535 1.50 -CLA C8 C10 H102 108.535 1.50 -CLA C11 C10 H101 108.411 1.50 -CLA C11 C10 H102 108.411 1.50 -CLA H101 C10 H102 107.516 1.50 -CLA C10 C11 C12 114.412 3.00 -CLA C10 C11 H111 108.686 1.50 -CLA C10 C11 H112 108.686 1.50 -CLA C12 C11 H111 108.686 1.50 -CLA C12 C11 H112 108.686 1.50 -CLA H111 C11 H112 107.566 1.82 -CLA C11 C12 C13 113.555 1.50 -CLA C11 C12 H121 108.411 1.50 -CLA C11 C12 H122 108.411 1.50 -CLA C13 C12 H121 108.535 1.50 -CLA C13 C12 H122 108.535 1.50 -CLA H121 C12 H122 107.516 1.50 -CLA C12 C13 C14 111.582 1.50 -CLA C12 C13 C15 112.181 3.00 -CLA C12 C13 H13 106.964 2.50 -CLA C14 C13 C15 111.582 1.50 -CLA C14 C13 H13 108.047 1.59 -CLA C15 C13 H13 106.964 2.50 -CLA C13 C14 H141 109.709 1.50 -CLA C13 C14 H142 109.709 1.50 -CLA C13 C14 H143 109.709 1.50 -CLA H141 C14 H142 109.390 1.50 -CLA H141 C14 H143 109.390 1.50 -CLA H142 C14 H143 109.390 1.50 -CLA C13 C15 C16 113.555 1.50 -CLA C13 C15 H151 108.535 1.50 -CLA C13 C15 H152 108.535 1.50 -CLA C16 C15 H151 108.411 1.50 -CLA C16 C15 H152 108.411 1.50 -CLA H151 C15 H152 107.516 1.50 -CLA C15 C16 C17 114.412 3.00 -CLA C15 C16 H161 108.686 1.50 -CLA C15 C16 H162 108.686 1.50 -CLA C17 C16 H161 108.686 1.50 -CLA C17 C16 H162 108.686 1.50 -CLA H161 C16 H162 107.566 1.82 -CLA C16 C17 C18 115.401 1.50 -CLA C16 C17 H171 108.411 1.50 -CLA C16 C17 H172 108.411 1.50 -CLA C18 C17 H171 108.450 1.50 -CLA C18 C17 H172 108.450 1.50 -CLA H171 C17 H172 107.516 1.50 -CLA C17 C18 C19 111.499 3.00 -CLA C17 C18 C20 111.499 3.00 -CLA C17 C18 H18 107.743 1.50 -CLA C19 C18 C20 110.647 1.82 -CLA C19 C18 H18 107.962 1.81 -CLA C20 C18 H18 107.962 1.81 -CLA C18 C19 H191 109.527 1.50 -CLA C18 C19 H192 109.527 1.50 -CLA C18 C19 H193 109.527 1.50 -CLA H191 C19 H192 109.390 1.50 -CLA H191 C19 H193 109.390 1.50 -CLA H192 C19 H193 109.390 1.50 -CLA C18 C20 H201 109.527 1.50 -CLA C18 C20 H202 109.527 1.50 -CLA C18 C20 H203 109.527 1.50 -CLA H201 C20 H202 109.390 1.50 -CLA H201 C20 H203 109.390 1.50 -CLA H202 C20 H203 109.390 1.50 -CLA NA MG NB 90.0 5.0 -CLA NA MG NC 180.0 5.0 -CLA NA MG ND 90.0 5.0 -CLA NB MG NC 90.0 5.0 -CLA NB MG ND 180.0 5.0 -CLA NC MG ND 90.0 5.0 +CLA MG NA C1A 125.9545 5.0 +CLA MG NA C4A 125.9545 5.0 +CLA MG NB C1B 127.1020 5.0 +CLA MG NB C4B 127.1020 5.0 +CLA MG NC C1C 127.3755 5.0 +CLA MG NC C4C 127.3755 5.0 +CLA MG ND C1D 126.8340 5.0 +CLA MG ND C4D 126.8340 5.0 +CLA C1A CHA C4D 128.223 3.00 +CLA C1A CHA CBD 126.054 1.50 +CLA C4D CHA CBD 105.724 1.50 +CLA C4A CHB C1B 126.280 3.00 +CLA C4A CHB HHB 116.721 1.50 +CLA C1B CHB HHB 116.999 3.00 +CLA C4B CHC C1C 124.237 3.00 +CLA C4B CHC HHC 117.882 3.00 +CLA C1C CHC HHC 117.882 3.00 +CLA C4C CHD C1D 124.237 3.00 +CLA C4C CHD HHD 117.882 3.00 +CLA C1D CHD HHD 117.882 3.00 +CLA C1A NA C4A 108.091 1.50 +CLA CHA C1A NA 120.852 1.50 +CLA CHA C1A C2A 125.976 1.50 +CLA NA C1A C2A 113.172 1.50 +CLA C1A C2A C3A 101.706 1.50 +CLA C1A C2A CAA 112.476 3.00 +CLA C1A C2A H2A 110.823 3.00 +CLA C3A C2A CAA 112.326 3.00 +CLA C3A C2A H2A 110.493 3.00 +CLA CAA C2A H2A 108.352 2.14 +CLA C2A C3A C4A 101.953 1.50 +CLA C2A C3A CMA 112.414 1.50 +CLA C2A C3A H3A 110.907 3.00 +CLA C4A C3A CMA 112.951 1.50 +CLA C4A C3A H3A 110.632 3.00 +CLA CMA C3A H3A 106.927 3.00 +CLA CHB C4A NA 124.242 1.50 +CLA CHB C4A C3A 122.183 2.05 +CLA NA C4A C3A 113.574 1.50 +CLA C3A CMA HMA1 109.886 1.50 +CLA C3A CMA HMA2 109.886 1.50 +CLA C3A CMA HMA3 109.886 1.50 +CLA HMA1 CMA HMA2 109.374 2.18 +CLA HMA1 CMA HMA3 109.374 2.18 +CLA HMA2 CMA HMA3 109.374 2.18 +CLA C2A CAA CBA 114.776 1.50 +CLA C2A CAA HAA1 108.647 1.50 +CLA C2A CAA HAA2 108.647 1.50 +CLA CBA CAA HAA1 108.901 1.50 +CLA CBA CAA HAA2 108.901 1.50 +CLA HAA1 CAA HAA2 107.711 1.50 +CLA CAA CBA CGA 112.753 3.00 +CLA CAA CBA HBA1 108.907 1.50 +CLA CAA CBA HBA2 108.907 1.50 +CLA CGA CBA HBA1 108.908 1.50 +CLA CGA CBA HBA2 108.908 1.50 +CLA HBA1 CBA HBA2 107.539 1.50 +CLA CBA CGA O1A 125.336 1.50 +CLA CBA CGA O2A 111.652 1.50 +CLA O1A CGA O2A 123.012 1.56 +CLA CGA O2A C1 116.186 3.00 +CLA C1B NB C4B 105.796 3.00 +CLA CHB C1B NB 122.477 3.00 +CLA CHB C1B C2B 128.232 3.00 +CLA NB C1B C2B 109.291 1.50 +CLA C1B C2B C3B 108.186 3.00 +CLA C1B C2B CMB 126.778 1.50 +CLA C3B C2B CMB 125.036 3.00 +CLA C2B C3B C4B 107.432 3.00 +CLA C2B C3B CAB 125.770 3.00 +CLA C4B C3B CAB 126.798 3.00 +CLA CHC C4B NB 121.757 3.00 +CLA CHC C4B C3B 128.949 3.00 +CLA NB C4B C3B 109.294 2.29 +CLA C2B CMB HMB1 109.572 1.50 +CLA C2B CMB HMB2 109.572 1.50 +CLA C2B CMB HMB3 109.572 1.50 +CLA HMB1 CMB HMB2 109.322 1.87 +CLA HMB1 CMB HMB3 109.322 1.87 +CLA HMB2 CMB HMB3 109.322 1.87 +CLA C3B CAB CBB 127.109 3.00 +CLA C3B CAB HAB 116.019 1.61 +CLA CBB CAB HAB 116.872 2.59 +CLA CAB CBB HBB1 119.970 1.50 +CLA CAB CBB HBB2 119.970 1.50 +CLA HBB1 CBB HBB2 120.061 1.50 +CLA C1C NC C4C 105.249 3.00 +CLA CHC C1C NC 122.751 3.00 +CLA CHC C1C C2C 128.506 3.00 +CLA NC C1C C2C 108.743 1.50 +CLA C1C C2C C3C 108.632 3.00 +CLA C1C C2C CMC 126.624 1.50 +CLA C3C C2C CMC 124.744 3.00 +CLA C2C C3C C4C 108.632 3.00 +CLA C2C C3C CAC 125.891 1.50 +CLA C4C C3C CAC 125.476 3.00 +CLA CHD C4C NC 122.751 3.00 +CLA CHD C4C C3C 128.506 3.00 +CLA NC C4C C3C 108.743 1.50 +CLA C2C CMC HMC1 109.572 1.50 +CLA C2C CMC HMC2 109.572 1.50 +CLA C2C CMC HMC3 109.572 1.50 +CLA HMC1 CMC HMC2 109.322 1.87 +CLA HMC1 CMC HMC3 109.322 1.87 +CLA HMC2 CMC HMC3 109.322 1.87 +CLA C3C CAC CBC 112.705 1.50 +CLA C3C CAC HAC1 109.068 1.50 +CLA C3C CAC HAC2 109.068 1.50 +CLA CBC CAC HAC1 108.996 1.50 +CLA CBC CAC HAC2 108.996 1.50 +CLA HAC1 CAC HAC2 107.849 1.50 +CLA CAC CBC HBC1 109.532 1.50 +CLA CAC CBC HBC2 109.532 1.50 +CLA CAC CBC HBC3 109.532 1.50 +CLA HBC1 CBC HBC2 109.323 2.47 +CLA HBC1 CBC HBC3 109.323 2.47 +CLA HBC2 CBC HBC3 109.323 2.47 +CLA C1D ND C4D 106.332 3.00 +CLA CHD C1D ND 122.578 3.00 +CLA CHD C1D C2D 128.332 3.00 +CLA ND C1D C2D 109.090 1.50 +CLA C1D C2D C3D 107.688 3.00 +CLA C1D C2D CMD 126.278 3.00 +CLA C3D C2D CMD 126.034 2.54 +CLA C2D C3D C4D 108.166 3.00 +CLA C2D C3D CAD 143.238 2.44 +CLA C4D C3D CAD 108.596 3.00 +CLA CHA C4D ND 138.344 3.00 +CLA CHA C4D C3D 112.932 3.00 +CLA ND C4D C3D 108.723 3.00 +CLA C2D CMD HMD1 109.553 1.50 +CLA C2D CMD HMD2 109.553 1.50 +CLA C2D CMD HMD3 109.553 1.50 +CLA HMD1 CMD HMD2 109.464 1.50 +CLA HMD1 CMD HMD3 109.464 1.50 +CLA HMD2 CMD HMD3 109.464 1.50 +CLA C3D CAD OBD 130.496 1.50 +CLA C3D CAD CBD 106.575 1.50 +CLA OBD CAD CBD 122.928 1.50 +CLA CHA CBD CAD 104.366 1.50 +CLA CHA CBD CGD 112.379 1.50 +CLA CHA CBD HBD 109.659 1.50 +CLA CAD CBD CGD 108.936 3.00 +CLA CAD CBD HBD 112.478 3.00 +CLA CGD CBD HBD 108.997 2.84 +CLA CBD CGD O1D 124.250 1.50 +CLA CBD CGD O2D 112.094 1.50 +CLA O1D CGD O2D 123.655 1.75 +CLA CGD O2D CED 116.110 1.50 +CLA O2D CED HED1 109.385 1.50 +CLA O2D CED HED2 109.385 1.50 +CLA O2D CED HED3 109.385 1.50 +CLA HED1 CED HED2 109.526 2.98 +CLA HED1 CED HED3 109.526 2.98 +CLA HED2 CED HED3 109.526 2.98 +CLA O2A C1 C2 109.743 3.00 +CLA O2A C1 H11 109.337 1.50 +CLA O2A C1 H12 109.337 1.50 +CLA C2 C1 H11 109.744 1.70 +CLA C2 C1 H12 109.744 1.70 +CLA H11 C1 H12 108.530 1.50 +CLA C1 C2 C3 126.687 1.50 +CLA C1 C2 H2 116.859 3.00 +CLA C3 C2 H2 116.454 1.50 +CLA C2 C3 C4 123.136 3.00 +CLA C2 C3 C5 121.464 3.00 +CLA C4 C3 C5 115.400 1.50 +CLA C3 C4 H41 109.593 1.50 +CLA C3 C4 H42 109.593 1.50 +CLA C3 C4 H43 109.593 1.50 +CLA H41 C4 H42 109.310 2.16 +CLA H41 C4 H43 109.310 2.16 +CLA H42 C4 H43 109.310 2.16 +CLA C3 C5 C6 113.665 2.18 +CLA C3 C5 H51 108.787 1.50 +CLA C3 C5 H52 108.787 1.50 +CLA C6 C5 H51 108.443 1.50 +CLA C6 C5 H52 108.443 1.50 +CLA H51 C5 H52 107.670 1.50 +CLA C5 C6 C7 113.945 2.56 +CLA C5 C6 H61 108.455 2.25 +CLA C5 C6 H62 108.455 2.25 +CLA C7 C6 H61 108.686 1.50 +CLA C7 C6 H62 108.686 1.50 +CLA H61 C6 H62 107.566 1.82 +CLA C6 C7 C8 113.555 1.50 +CLA C6 C7 H71 108.411 1.50 +CLA C6 C7 H72 108.411 1.50 +CLA C8 C7 H71 108.535 1.50 +CLA C8 C7 H72 108.535 1.50 +CLA H71 C7 H72 107.516 1.50 +CLA C7 C8 C9 111.582 1.50 +CLA C7 C8 C10 112.181 3.00 +CLA C7 C8 H8 106.964 2.50 +CLA C9 C8 C10 111.582 1.50 +CLA C9 C8 H8 108.047 1.59 +CLA C10 C8 H8 106.964 2.50 +CLA C8 C9 H91 109.709 1.50 +CLA C8 C9 H92 109.709 1.50 +CLA C8 C9 H93 109.709 1.50 +CLA H91 C9 H92 109.390 1.50 +CLA H91 C9 H93 109.390 1.50 +CLA H92 C9 H93 109.390 1.50 +CLA C8 C10 C11 113.555 1.50 +CLA C8 C10 H101 108.535 1.50 +CLA C8 C10 H102 108.535 1.50 +CLA C11 C10 H101 108.411 1.50 +CLA C11 C10 H102 108.411 1.50 +CLA H101 C10 H102 107.516 1.50 +CLA C10 C11 C12 114.412 3.00 +CLA C10 C11 H111 108.686 1.50 +CLA C10 C11 H112 108.686 1.50 +CLA C12 C11 H111 108.686 1.50 +CLA C12 C11 H112 108.686 1.50 +CLA H111 C11 H112 107.566 1.82 +CLA C11 C12 C13 113.555 1.50 +CLA C11 C12 H121 108.411 1.50 +CLA C11 C12 H122 108.411 1.50 +CLA C13 C12 H121 108.535 1.50 +CLA C13 C12 H122 108.535 1.50 +CLA H121 C12 H122 107.516 1.50 +CLA C12 C13 C14 111.582 1.50 +CLA C12 C13 C15 112.181 3.00 +CLA C12 C13 H13 106.964 2.50 +CLA C14 C13 C15 111.582 1.50 +CLA C14 C13 H13 108.047 1.59 +CLA C15 C13 H13 106.964 2.50 +CLA C13 C14 H141 109.709 1.50 +CLA C13 C14 H142 109.709 1.50 +CLA C13 C14 H143 109.709 1.50 +CLA H141 C14 H142 109.390 1.50 +CLA H141 C14 H143 109.390 1.50 +CLA H142 C14 H143 109.390 1.50 +CLA C13 C15 C16 113.555 1.50 +CLA C13 C15 H151 108.535 1.50 +CLA C13 C15 H152 108.535 1.50 +CLA C16 C15 H151 108.411 1.50 +CLA C16 C15 H152 108.411 1.50 +CLA H151 C15 H152 107.516 1.50 +CLA C15 C16 C17 114.412 3.00 +CLA C15 C16 H161 108.686 1.50 +CLA C15 C16 H162 108.686 1.50 +CLA C17 C16 H161 108.686 1.50 +CLA C17 C16 H162 108.686 1.50 +CLA H161 C16 H162 107.566 1.82 +CLA C16 C17 C18 115.401 1.50 +CLA C16 C17 H171 108.411 1.50 +CLA C16 C17 H172 108.411 1.50 +CLA C18 C17 H171 108.450 1.50 +CLA C18 C17 H172 108.450 1.50 +CLA H171 C17 H172 107.516 1.50 +CLA C17 C18 C19 111.499 3.00 +CLA C17 C18 C20 111.499 3.00 +CLA C17 C18 H18 107.743 1.50 +CLA C19 C18 C20 110.647 1.82 +CLA C19 C18 H18 107.962 1.81 +CLA C20 C18 H18 107.962 1.81 +CLA C18 C19 H191 109.527 1.50 +CLA C18 C19 H192 109.527 1.50 +CLA C18 C19 H193 109.527 1.50 +CLA H191 C19 H192 109.390 1.50 +CLA H191 C19 H193 109.390 1.50 +CLA H192 C19 H193 109.390 1.50 +CLA C18 C20 H201 109.527 1.50 +CLA C18 C20 H202 109.527 1.50 +CLA C18 C20 H203 109.527 1.50 +CLA H201 C20 H202 109.390 1.50 +CLA H201 C20 H203 109.390 1.50 +CLA H202 C20 H203 109.390 1.50 +CLA NB MG NA 87.68 4.56 +CLA NB MG NC 87.68 4.56 +CLA NB MG ND 156.75 5.59 +CLA NA MG NC 156.75 5.59 +CLA NA MG ND 87.68 4.56 +CLA NC MG ND 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -894,93 +901,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CLA sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 -CLA sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 -CLA sp2_sp3_23 C1A CHA CBD CGD -60.000 20.0 6 -CLA sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 -CLA sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 -CLA sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 -CLA sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -CLA sp2_sp2_83 CBA CGA O2A C1 180.000 5.0 2 -CLA sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 -CLA const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 -CLA const_85 C3B C4B NB C1B 0.000 0.0 1 -CLA const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 -CLA const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 -CLA const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 -CLA const_12 CMB C2B C3B CAB 0.000 0.0 1 -CLA sp2_sp3_31 C1B C2B CMB HMB1 150.000 20.0 6 -CLA const_13 C2B C3B C4B NB 0.000 0.0 1 -CLA const_16 CAB C3B C4B CHC 0.000 0.0 1 -CLA sp2_sp2_87 C2B C3B CAB CBB 180.000 5.0 2 -CLA sp2_sp2_90 C4B C3B CAB HAB 180.000 5.0 2 -CLA sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 -CLA sp2_sp2_64 NB C1B CHB HHB 180.000 5.0 2 -CLA sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 -CLA sp2_sp2_60 NA C4A CHB HHB 180.000 5.0 2 -CLA sp2_sp2_91 C3B CAB CBB HBB1 180.000 5.0 2 -CLA sp2_sp2_94 HAB CAB CBB HBB2 180.000 5.0 2 -CLA const_17 C2C C1C NC C4C 0.000 0.0 1 -CLA const_95 C3C C4C NC C1C 0.000 0.0 1 -CLA const_19 NC C1C C2C C3C 0.000 0.0 1 -CLA const_22 CHC C1C C2C CMC 0.000 0.0 1 -CLA const_23 C1C C2C C3C C4C 0.000 0.0 1 -CLA const_26 CMC C2C C3C CAC 0.000 0.0 1 -CLA sp2_sp3_37 C1C C2C CMC HMC1 150.000 20.0 6 -CLA const_27 C2C C3C C4C NC 0.000 0.0 1 -CLA const_30 CAC C3C C4C CHD 0.000 0.0 1 -CLA sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 -CLA sp3_sp3_40 C3C CAC CBC HBC1 180.000 10.0 3 -CLA sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 -CLA sp2_sp2_68 NB C4B CHC HHC 180.000 5.0 2 -CLA sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 -CLA sp2_sp2_72 NC C1C CHC HHC 180.000 5.0 2 -CLA const_31 C2D C1D ND C4D 0.000 0.0 1 -CLA const_97 C3D C4D ND C1D 0.000 0.0 1 -CLA const_33 ND C1D C2D C3D 0.000 0.0 1 -CLA const_36 CHD C1D C2D CMD 0.000 0.0 1 -CLA const_37 C1D C2D C3D C4D 0.000 0.0 1 -CLA const_40 CMD C2D C3D CAD 0.000 0.0 1 -CLA sp2_sp3_49 C1D C2D CMD HMD1 150.000 20.0 6 -CLA const_41 C2D C3D C4D ND 0.000 0.0 1 -CLA const_44 CAD C3D C4D CHA 0.000 0.0 1 -CLA sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 -CLA sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 -CLA sp2_sp3_17 OBD CAD CBD CGD -60.000 20.0 6 -CLA sp2_sp3_55 O1D CGD CBD CHA 0.000 20.0 6 -CLA sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 -CLA sp2_sp2_76 NC C4C CHD HHD 180.000 5.0 2 -CLA sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 -CLA sp2_sp2_80 ND C1D CHD HHD 180.000 5.0 2 -CLA sp2_sp2_99 CBD CGD O2D CED 180.000 5.0 2 -CLA sp3_sp3_50 HED1 CED O2D CGD -60.000 20.0 3 -CLA sp2_sp3_62 C3 C2 C1 O2A 120.000 20.0 6 -CLA sp2_sp2_101 C1 C2 C3 C5 180.000 5.0 2 -CLA sp2_sp2_104 H2 C2 C3 C4 180.000 5.0 2 -CLA sp2_sp3_67 C2 C3 C4 H41 0.000 20.0 6 -CLA sp2_sp3_74 C2 C3 C5 C6 120.000 20.0 6 -CLA sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 -CLA sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 -CLA sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -CLA sp2_sp2_81 C3A C4A NA C1A 0.000 5.0 1 -CLA sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 -CLA sp3_sp3_80 C7 C8 C9 H91 180.000 10.0 3 -CLA sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 -CLA sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 -CLA sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 -CLA sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 -CLA sp3_sp3_125 C12 C13 C14 H141 180.000 10.0 3 -CLA sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 -CLA sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 -CLA sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 -CLA sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 -CLA sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 -CLA sp3_sp3_170 C17 C18 C19 H191 180.000 10.0 3 -CLA sp3_sp3_182 C17 C18 C20 H201 60.000 10.0 3 -CLA sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 -CLA sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 -CLA sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -CLA sp3_sp3_19 C2A C3A CMA HMA1 180.000 10.0 3 +CLA sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +CLA sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +CLA sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +CLA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CLA sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +CLA sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +CLA sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +CLA const_0 CHB C1B NB C4B 180.000 0.0 1 +CLA const_1 CHC C4B NB C1B 180.000 0.0 1 +CLA const_2 CHB C1B C2B CMB 0.000 0.0 1 +CLA const_3 CMB C2B C3B CAB 0.000 0.0 1 +CLA sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +CLA const_4 CAB C3B C4B CHC 0.000 0.0 1 +CLA sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +CLA sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +CLA sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +CLA sp2_sp2_7 C3B CAB CBB HBB1 180.000 5.0 2 +CLA const_5 CHC C1C NC C4C 180.000 0.0 1 +CLA const_6 CHD C4C NC C1C 180.000 0.0 1 +CLA const_7 CHC C1C C2C CMC 0.000 0.0 1 +CLA const_8 CMC C2C C3C CAC 0.000 0.0 1 +CLA sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +CLA const_9 CAC C3C C4C CHD 0.000 0.0 1 +CLA sp2_sp3_6 C2C C3C CAC CBC -90.000 20.0 6 +CLA sp3_sp3_2 C3C CAC CBC HBC1 180.000 10.0 3 +CLA sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +CLA sp2_sp2_9 NC C1C CHC C4B 0.000 5.0 2 +CLA const_10 CHD C1D ND C4D 180.000 0.0 1 +CLA const_11 CHA C4D ND C1D 180.000 0.0 1 +CLA const_12 CHD C1D C2D CMD 0.000 0.0 1 +CLA const_13 CMD C2D C3D C4D 180.000 0.0 1 +CLA sp2_sp3_7 C1D C2D CMD HMD1 150.000 20.0 6 +CLA const_14 C2D C3D C4D CHA 180.000 0.0 1 +CLA sp2_sp2_10 C2D C3D CAD OBD 0.000 5.0 1 +CLA sp2_sp3_8 OBD CAD CBD CGD -60.000 20.0 6 +CLA sp2_sp3_9 O1D CGD CBD CHA 0.000 20.0 6 +CLA sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +CLA sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +CLA sp2_sp2_13 O1D CGD O2D CED 0.000 5.0 2 +CLA sp2_sp3_10 HED1 CED O2D CGD -60.000 20.0 3 +CLA sp2_sp3_11 C3 C2 C1 O2A 120.000 20.0 6 +CLA sp2_sp2_14 C1 C2 C3 C4 0.000 5.0 2 +CLA sp2_sp3_12 C2 C3 C4 H41 0.000 20.0 6 +CLA sp2_sp3_13 C2 C3 C5 C6 120.000 20.0 6 +CLA sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +CLA sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +CLA sp2_sp2_15 CHA C1A NA C4A 180.000 5.0 1 +CLA sp2_sp2_16 CHB C4A NA C1A 180.000 5.0 1 +CLA sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +CLA sp3_sp3_6 C7 C8 C9 H91 180.000 10.0 3 +CLA sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +CLA sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +CLA sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +CLA sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +CLA sp3_sp3_11 C12 C13 C14 H141 180.000 10.0 3 +CLA sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +CLA sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +CLA sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +CLA sp2_sp3_14 CHA C1A C2A CAA -60.000 20.0 6 +CLA sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +CLA sp3_sp3_16 C17 C18 C19 H191 180.000 10.0 3 +CLA sp3_sp3_17 C17 C18 C20 H201 60.000 10.0 3 +CLA sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +CLA sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +CLA sp2_sp3_15 CHB C4A C3A CMA -60.000 20.0 6 +CLA sp3_sp3_20 C2A C3A CMA HMA1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1002,6 +988,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CLA plan-17 MG 0.060 +CLA plan-17 NA 0.060 +CLA plan-17 C1A 0.060 +CLA plan-17 C4A 0.060 +CLA plan-18 MG 0.060 +CLA plan-18 NB 0.060 +CLA plan-18 C1B 0.060 +CLA plan-18 C4B 0.060 +CLA plan-19 MG 0.060 +CLA plan-19 NC 0.060 +CLA plan-19 C1C 0.060 +CLA plan-19 C4C 0.060 +CLA plan-20 MG 0.060 +CLA plan-20 ND 0.060 +CLA plan-20 C1D 0.060 +CLA plan-20 C4D 0.060 CLA plan-1 C1B 0.020 CLA plan-1 C2B 0.020 CLA plan-1 C3B 0.020 @@ -1118,14 +1120,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CLA acedrg 290 "dictionary generator" -CLA acedrg_database 12 "data source" -CLA rdkit 2019.09.1 "Chemoinformatics tool" -CLA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CLA servalcat 0.4.62 'optimization tool' +CLA acedrg 311 'dictionary generator' +CLA 'acedrg_database' 12 'data source' +CLA rdkit 2019.09.1 'Chemoinformatics tool' +CLA servalcat 0.4.93 'optimization tool' +CLA metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CLF.cif b/c/CLF.cif index 60ed65b763..d2f78d74ba 100644 --- a/c/CLF.cif +++ b/c/CLF.cif @@ -13,27 +13,28 @@ data_comp_CLF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLF FE1 FE FE 0.00 104.691 -12.166 32.481 -CLF FE2 FE FE 0.00 102.484 -12.843 31.578 -CLF FE3 FE FE 0.00 103.249 -13.711 33.770 -CLF FE4 FE FE 0.00 102.608 -11.329 33.532 -CLF S1 S S -2.00 103.277 -10.709 31.442 -CLF S2A S S -2.00 104.231 -14.292 31.796 -CLF S4A S S -2.00 101.110 -13.027 33.376 -CLF S3A S S -2.00 104.420 -12.020 34.730 -CLF FE5 FE FE 0.00 101.393 -9.535 31.916 -CLF FE6 FE FE 0.00 103.007 -8.837 30.169 -CLF FE7 FE FE 0.00 100.575 -8.665 29.744 -CLF FE8 FE FE 0.00 101.656 -10.892 29.864 -CLF S2B S S -2.00 101.662 -7.369 31.258 -CLF S3B S S -2.00 102.056 -9.410 28.178 -CLF S4B S S -2.00 99.626 -10.448 30.802 +CLF FE1 FE1 FE FE 0.00 104.690 -12.166 32.481 +CLF FE2 FE2 FE FE 0.00 102.484 -12.843 31.578 +CLF FE3 FE3 FE FE 0.00 103.249 -13.711 33.770 +CLF FE4 FE4 FE FE 0.00 102.608 -11.329 33.532 +CLF S1 S1 S S -2.00 103.277 -10.709 31.442 +CLF S2A S2A S S -2.00 104.231 -14.292 31.796 +CLF S4A S4A S S -2.00 101.110 -13.027 33.376 +CLF S3A S3A S S -2.00 104.420 -12.020 34.730 +CLF FE5 FE5 FE FE 0.00 101.393 -9.535 31.916 +CLF FE6 FE6 FE FE 0.00 103.007 -8.837 30.169 +CLF FE7 FE7 FE FE 0.00 100.575 -8.665 29.744 +CLF FE8 FE8 FE FE 0.00 101.656 -10.892 29.864 +CLF S2B S2B S S -2.00 101.662 -7.368 31.258 +CLF S3B S3B S S -2.00 102.056 -9.410 28.178 +CLF S4B S4B S S -2.00 99.626 -10.448 30.802 loop_ _chem_comp_bond.comp_id @@ -74,11 +75,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CLF acedrg 302 'dictionary generator' +CLF acedrg 311 'dictionary generator' CLF 'acedrg_database' 12 'data source' CLF rdkit 2019.09.1 'Chemoinformatics tool' -CLF servalcat 0.4.92 'optimization tool' -CLF metalCoord 0.1.51 'metal coordination analysis' +CLF metalCoord 0.1.63 'metal coordination analysis' +CLF servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -87,27 +88,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLF S2A FE1 S3A 109.495 7.609 -CLF S2A FE1 S1 109.495 7.609 -CLF S3A FE1 S1 109.495 7.609 -CLF S2A FE2 S4A 109.495 7.609 -CLF S2A FE2 S1 109.495 7.609 -CLF S4A FE2 S1 109.495 7.609 -CLF S2A FE3 S3A 109.495 7.609 -CLF S2A FE3 S4A 109.495 7.609 -CLF S3A FE3 S4A 109.495 7.609 -CLF S3A FE4 S4A 109.495 7.609 -CLF S3A FE4 S1 109.495 7.609 -CLF S4A FE4 S1 109.495 7.609 -CLF S4B FE5 S1 109.495 7.609 -CLF S4B FE5 S2B 109.495 7.609 -CLF S1 FE5 S2B 109.495 7.609 -CLF S1 FE6 S2B 109.495 7.609 -CLF S1 FE6 S3B 109.495 7.609 -CLF S2B FE6 S3B 109.495 7.609 -CLF S4B FE7 S2B 109.495 7.609 -CLF S4B FE7 S3B 109.495 7.609 -CLF S2B FE7 S3B 109.495 7.609 -CLF S4B FE8 S1 109.495 7.609 -CLF S4B FE8 S3B 109.495 7.609 -CLF S1 FE8 S3B 109.495 7.609 +CLF S2A FE1 S3A 109.5 7.61 +CLF S2A FE1 S1 109.5 7.61 +CLF S3A FE1 S1 109.5 7.61 +CLF S2A FE2 S4A 109.5 7.61 +CLF S2A FE2 S1 109.5 7.61 +CLF S4A FE2 S1 109.5 7.61 +CLF S2A FE3 S3A 109.5 7.61 +CLF S2A FE3 S4A 109.5 7.61 +CLF S3A FE3 S4A 109.5 7.61 +CLF S3A FE4 S4A 109.5 7.61 +CLF S3A FE4 S1 109.5 7.61 +CLF S4A FE4 S1 109.5 7.61 +CLF S4B FE5 S1 109.5 7.61 +CLF S4B FE5 S2B 109.5 7.61 +CLF S1 FE5 S2B 109.5 7.61 +CLF S1 FE6 S2B 109.5 7.61 +CLF S1 FE6 S3B 109.5 7.61 +CLF S2B FE6 S3B 109.5 7.61 +CLF S4B FE7 S2B 109.5 7.61 +CLF S4B FE7 S3B 109.5 7.61 +CLF S2B FE7 S3B 109.5 7.61 +CLF S4B FE8 S1 109.5 7.61 +CLF S4B FE8 S3B 109.5 7.61 +CLF S1 FE8 S3B 109.5 7.61 diff --git a/c/CLN.cif b/c/CLN.cif index ec75e04371..b29d1df748 100644 --- a/c/CLN.cif +++ b/c/CLN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CLN CLN "SULFUR SUBSTITUTED PROTOPORPHYRIN IX" NON-POLYMER 73 43 . data_comp_CLN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,80 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLN FE FE FE FE 2.00 14.187 29.170 4.873 -CLN CHA CHA C C1 0 15.632 32.195 5.115 -CLN CHB CHB C C1 0 13.061 29.377 8.022 -CLN CHC CHC C C1 0 13.752 25.855 4.811 -CLN CHD CHD C C1 0 14.646 29.124 1.506 -CLN NA NA N NRD5 0 14.337 30.566 6.347 -CLN C1A C1A C CR5 0 14.948 31.776 6.262 -CLN C2A C2A C CR5 0 14.739 32.480 7.435 -CLN C3A C3A C CR5 0 13.998 31.677 8.256 -CLN C4A C4A C CR5 0 13.748 30.511 7.573 -CLN CMA CMA C CH3 0 13.545 32.028 9.650 -CLN CAA CAA C CH2 0 15.236 33.868 7.754 -CLN CBA CBA C CH2 0 14.248 34.995 7.461 -CLN CGA CGA C C 0 13.822 35.125 6.001 -CLN O1A O1A O O 0 14.537 35.809 5.240 -CLN O2A O2A O OC -1 12.778 34.539 5.642 -CLN NB NB N NRD5 -1 13.469 27.827 6.230 -CLN C1B C1B C CR5 0 13.145 28.076 7.521 -CLN C2B C2B C CR5 0 13.017 26.879 8.220 -CLN C3B C3B C CR5 0 13.201 25.821 7.306 -CLN C4B C4B C CR5 0 13.524 26.441 6.102 -CLN CMB CMB C CH3 0 12.704 26.707 9.682 -CLN CAB CAB C C1 0 13.168 24.381 7.662 -CLN CBB CBB C C2 0 13.812 23.350 7.172 -CLN NC NC N NRD5 0 13.870 27.810 3.394 -CLN C1C C1C C CR5 0 13.626 26.484 3.586 -CLN C2C C2C C CT 0 13.083 25.827 2.324 -CLN C3C C3C C CH1 0 13.657 26.786 1.227 -CLN C4C C4C C CR5 0 14.084 27.989 2.060 -CLN CMC CMC C CH3 0 11.568 25.707 2.368 -CLN CAC CAC C CR15 0 14.849 26.133 0.567 -CLN CBC CBC C CR15 0 14.968 24.797 0.794 -CLN S S S S2 0 13.800 24.207 1.928 -CLN ND ND N NRD5 -1 14.991 30.476 3.521 -CLN C1D C1D C CR5 0 15.163 30.286 2.180 -CLN C2D C2D C CR5 0 15.888 31.328 1.658 -CLN C3D C3D C CR5 0 16.164 32.188 2.679 -CLN C4D C4D C CR5 0 15.611 31.649 3.826 -CLN CMD CMD C CH3 0 16.321 31.516 0.227 -CLN CAD CAD C CH2 0 16.940 33.476 2.577 -CLN CBD CBD C CH2 0 18.431 33.332 2.868 -CLN CGD CGD C C 0 19.198 34.650 2.915 -CLN O1D O1D O O 0 19.722 35.061 1.858 -CLN O2D O2D O OC -1 19.264 35.251 4.007 -CLN HHA HHA H H 0 16.131 32.993 5.208 -CLN HHB HHB H H 0 12.589 29.469 8.837 -CLN HHC HHC H H 0 13.826 24.916 4.790 -CLN HHD HHD H H 0 14.732 29.114 0.567 -CLN HMA1 HMA1 H H 0 12.785 31.483 9.904 -CLN HMA2 HMA2 H H 0 13.279 32.961 9.688 -CLN HMA3 HMA3 H H 0 14.271 31.876 10.276 -CLN HAA1 HAA1 H H 0 16.061 34.042 7.251 -CLN HAA2 HAA2 H H 0 15.489 33.915 8.701 -CLN HBA1 HBA1 H H 0 14.652 35.848 7.744 -CLN HBA2 HBA2 H H 0 13.442 34.857 8.010 -CLN HMB1 HMB1 H H 0 12.072 25.980 9.801 -CLN HMB2 HMB2 H H 0 12.313 27.520 10.039 -CLN HMB3 HMB3 H H 0 13.520 26.504 10.167 -CLN HAB HAB H H 0 12.657 24.159 8.424 -CLN HBB1 HBB1 H H 0 13.674 22.492 7.538 -CLN HBB2 HBB2 H H 0 14.405 23.461 6.448 -CLN H3C H3C H H 0 12.981 27.054 0.562 -CLN HMC1 HMC1 H H 0 11.248 25.322 1.538 -CLN HMC2 HMC2 H H 0 11.174 26.584 2.492 -CLN HMC3 HMC3 H H 0 11.311 25.134 3.106 -CLN HAC HAC H H 0 15.450 26.605 0.024 -CLN HBC HBC H H 0 15.624 24.227 0.407 -CLN HMD1 HMD1 H H 0 16.078 32.407 -0.075 -CLN HMD2 HMD2 H H 0 15.889 30.864 -0.346 -CLN HMD3 HMD3 H H 0 17.284 31.409 0.163 -CLN HAD1 HAD1 H H 0 16.563 34.133 3.203 -CLN HAD2 HAD2 H H 0 16.831 33.862 1.681 -CLN HBD1 HBD1 H H 0 18.835 32.758 2.177 -CLN HBD2 HBD2 H H 0 18.542 32.874 3.733 +CLN FE FE FE FE 2.00 14.283 29.120 4.848 +CLN CHA CHA C C1 0 15.450 32.313 5.031 +CLN CHB CHB C C1 0 13.671 29.169 8.191 +CLN CHC CHC C C1 0 13.134 25.904 4.662 +CLN CHD CHD C C1 0 15.054 29.012 1.533 +CLN NA NA N NRD5 1 14.534 30.500 6.355 +CLN C1A C1A C CR5 0 14.979 31.783 6.231 +CLN C2A C2A C CR5 0 14.884 32.434 7.448 +CLN C3A C3A C CR5 0 14.372 31.537 8.338 +CLN C4A C4A C CR5 0 14.178 30.356 7.664 +CLN CMA CMA C CH3 0 14.093 31.799 9.797 +CLN CAA CAA C CH2 0 15.260 33.867 7.740 +CLN CBA CBA C CH2 0 14.126 34.885 7.628 +CLN CGA CGA C C 0 13.319 34.846 6.333 +CLN O1A O1A O O 0 13.829 35.348 5.309 +CLN O2A O2A O OC -1 12.189 34.313 6.361 +CLN NB NB N NRD5 -1 13.530 27.774 6.218 +CLN C1B C1B C CR5 0 13.348 27.973 7.552 +CLN C2B C2B C CR5 0 12.810 26.834 8.153 +CLN C3B C3B C CR5 0 12.615 25.866 7.142 +CLN C4B C4B C CR5 0 13.093 26.473 5.982 +CLN CMB CMB C CH3 0 12.450 26.678 9.606 +CLN CAB CAB C C1 0 12.101 24.466 7.213 +CLN CBB CBB C C2 0 11.909 23.607 8.190 +CLN NC NC N NRD5 1 14.084 27.716 3.357 +CLN C1C C1C C CR5 0 13.545 26.460 3.463 +CLN C2C C2C C CT 0 13.414 25.723 2.124 +CLN C3C C3C C CH1 0 14.183 26.680 1.165 +CLN C4C C4C C CR5 0 14.463 27.882 2.055 +CLN CMC CMC C CH3 0 11.986 25.426 1.713 +CLN CAC CAC C CR15 0 15.466 26.004 0.750 +CLN CBC CBC C CR15 0 15.582 24.721 1.168 +CLN S S S S2 0 14.302 24.109 2.138 +CLN ND ND N NRD5 -1 15.105 30.458 3.508 +CLN C1D C1D C CR5 0 15.394 30.237 2.191 +CLN C2D C2D C CR5 0 16.042 31.325 1.661 +CLN C3D C3D C CR5 0 16.150 32.254 2.651 +CLN C4D C4D C CR5 0 15.561 31.714 3.779 +CLN CMD CMD C CH3 0 16.556 31.484 0.251 +CLN CAD CAD C CH2 0 16.803 33.609 2.540 +CLN CBD CBD C CH2 0 18.275 33.610 2.946 +CLN CGD CGD C C 0 19.018 34.909 2.645 +CLN O1D O1D O O 0 19.436 35.088 1.482 +CLN O2D O2D O OC -1 19.171 35.726 3.577 +CLN HHA HHA H H 0 15.719 33.219 5.068 +CLN HHB HHB H H 0 13.560 29.166 9.130 +CLN HHC HHC H H 0 12.851 25.007 4.604 +CLN HHD HHD H H 0 15.259 28.967 0.613 +CLN HMA1 HMA1 H H 0 13.337 31.268 10.092 +CLN HMA2 HMA2 H H 0 13.881 32.736 9.935 +CLN HMA3 HMA3 H H 0 14.874 31.566 10.325 +CLN HAA1 HAA1 H H 0 15.984 34.143 7.137 +CLN HAA2 HAA2 H H 0 15.639 33.925 8.644 +CLN HBA1 HBA1 H H 0 14.508 35.788 7.725 +CLN HBA2 HBA2 H H 0 13.508 34.748 8.383 +CLN HMB1 HMB1 H H 0 11.720 26.046 9.698 +CLN HMB2 HMB2 H H 0 12.167 27.530 9.974 +CLN HMB3 HMB3 H H 0 13.221 26.354 10.100 +CLN HAB HAB H H 0 11.815 24.104 6.389 +CLN HBB1 HBB1 H H 0 11.522 22.767 8.005 +CLN HBB2 HBB2 H H 0 12.187 23.811 9.067 +CLN H3C H3C H H 0 13.652 26.954 0.381 +CLN HMC1 HMC1 H H 0 11.979 25.008 0.838 +CLN HMC2 HMC2 H H 0 11.476 26.250 1.684 +CLN HMC3 HMC3 H H 0 11.584 24.823 2.356 +CLN HAC HAC H H 0 16.132 26.439 0.239 +CLN HBC HBC H H 0 16.321 24.179 0.947 +CLN HMD1 HMD1 H H 0 16.345 32.372 -0.080 +CLN HMD2 HMD2 H H 0 16.142 30.831 -0.334 +CLN HMD3 HMD3 H H 0 17.518 31.358 0.241 +CLN HAD1 HAD1 H H 0 16.322 34.253 3.104 +CLN HAD2 HAD2 H H 0 16.729 33.944 1.621 +CLN HBD1 HBD1 H H 0 18.732 32.873 2.479 +CLN HBD2 HBD2 H H 0 18.337 33.431 3.912 loop_ _chem_comp_tree.comp_id @@ -274,10 +273,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLN FE NA SING n 1.99 0.03 1.99 0.03 -CLN FE NB SING n 1.99 0.03 1.99 0.03 -CLN FE NC SING n 1.99 0.03 1.99 0.03 -CLN FE ND SING n 1.99 0.03 1.99 0.03 +CLN FE NA SINGLE n 1.99 0.03 1.99 0.03 +CLN FE NB SINGLE n 1.99 0.03 1.99 0.03 +CLN FE NC SINGLE n 1.99 0.03 1.99 0.03 +CLN FE ND SINGLE n 1.99 0.03 1.99 0.03 CLN CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 CLN CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 CLN CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 @@ -309,12 +308,12 @@ CLN NC C1C DOUBLE n 1.357 0.0200 1.357 0.0200 CLN NC C4C SINGLE n 1.357 0.0200 1.357 0.0200 CLN C1C C2C SINGLE n 1.516 0.0190 1.516 0.0190 CLN C2C C3C SINGLE n 1.560 0.0185 1.560 0.0185 -CLN C2C CMC SINGLE n 1.517 0.0100 1.517 0.0100 -CLN C2C S SINGLE n 1.829 0.0200 1.829 0.0200 +CLN C2C CMC SINGLE n 1.510 0.0100 1.510 0.0100 +CLN C2C S SINGLE n 1.843 0.0105 1.843 0.0105 CLN C3C C4C SINGLE n 1.519 0.0136 1.519 0.0136 -CLN C3C CAC SINGLE n 1.505 0.0100 1.505 0.0100 +CLN C3C CAC SINGLE n 1.504 0.0110 1.504 0.0110 CLN CAC CBC DOUBLE n 1.355 0.0200 1.355 0.0200 -CLN CBC S SINGLE n 1.742 0.0152 1.742 0.0152 +CLN CBC S SINGLE n 1.720 0.0100 1.720 0.0100 CLN ND C1D SINGLE y 1.350 0.0200 1.350 0.0200 CLN ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 CLN C1D C2D DOUBLE y 1.361 0.0165 1.361 0.0165 @@ -344,11 +343,11 @@ CLN CAB HAB SINGLE n 1.085 0.0150 0.945 0.0100 CLN CBB HBB1 SINGLE n 1.085 0.0150 0.943 0.0100 CLN CBB HBB2 SINGLE n 1.085 0.0150 0.943 0.0100 CLN C3C H3C SINGLE n 1.092 0.0100 0.985 0.0104 -CLN CMC HMC1 SINGLE n 1.092 0.0100 0.969 0.0183 -CLN CMC HMC2 SINGLE n 1.092 0.0100 0.969 0.0183 -CLN CMC HMC3 SINGLE n 1.092 0.0100 0.969 0.0183 -CLN CAC HAC SINGLE n 1.085 0.0150 0.937 0.0126 -CLN CBC HBC SINGLE n 1.085 0.0150 0.951 0.0200 +CLN CMC HMC1 SINGLE n 1.092 0.0100 0.969 0.0151 +CLN CMC HMC2 SINGLE n 1.092 0.0100 0.969 0.0151 +CLN CMC HMC3 SINGLE n 1.092 0.0100 0.969 0.0151 +CLN CAC HAC SINGLE n 1.085 0.0150 0.946 0.0171 +CLN CBC HBC SINGLE n 1.085 0.0150 0.942 0.0200 CLN CMD HMD1 SINGLE n 1.092 0.0100 0.971 0.0135 CLN CMD HMD2 SINGLE n 1.092 0.0100 0.971 0.0135 CLN CMD HMD3 SINGLE n 1.092 0.0100 0.971 0.0135 @@ -364,149 +363,157 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CLN C1A CHA C4D 124.237 3.00 -CLN C1A CHA HHA 117.882 3.00 -CLN C4D CHA HHA 117.882 3.00 -CLN C4A CHB C1B 124.237 3.00 -CLN C4A CHB HHB 117.882 3.00 -CLN C1B CHB HHB 117.882 3.00 -CLN C4B CHC C1C 125.934 3.00 -CLN C4B CHC HHC 116.653 3.00 -CLN C1C CHC HHC 117.413 2.75 -CLN C4C CHD C1D 125.934 3.00 -CLN C4C CHD HHD 117.413 2.75 -CLN C1D CHD HHD 116.653 3.00 -CLN C1A NA C4A 105.249 3.00 -CLN CHA C1A NA 122.751 3.00 -CLN CHA C1A C2A 128.506 3.00 -CLN NA C1A C2A 108.743 1.50 -CLN C1A C2A C3A 108.632 3.00 -CLN C1A C2A CAA 125.377 3.00 -CLN C3A C2A CAA 125.990 1.50 -CLN C2A C3A C4A 108.632 3.00 -CLN C2A C3A CMA 124.744 3.00 -CLN C4A C3A CMA 126.624 1.50 -CLN CHB C4A NA 122.751 3.00 -CLN CHB C4A C3A 128.506 3.00 -CLN NA C4A C3A 108.743 1.50 -CLN C3A CMA HMA1 109.572 1.50 -CLN C3A CMA HMA2 109.572 1.50 -CLN C3A CMA HMA3 109.572 1.50 -CLN HMA1 CMA HMA2 109.322 1.87 -CLN HMA1 CMA HMA3 109.322 1.87 -CLN HMA2 CMA HMA3 109.322 1.87 -CLN C2A CAA CBA 113.932 3.00 -CLN C2A CAA HAA1 109.001 1.50 -CLN C2A CAA HAA2 109.001 1.50 -CLN CBA CAA HAA1 108.631 1.50 -CLN CBA CAA HAA2 108.631 1.50 -CLN HAA1 CAA HAA2 107.419 2.31 -CLN CAA CBA CGA 114.716 3.00 -CLN CAA CBA HBA1 108.790 1.50 -CLN CAA CBA HBA2 108.790 1.50 -CLN CGA CBA HBA1 108.586 1.50 -CLN CGA CBA HBA2 108.586 1.50 -CLN HBA1 CBA HBA2 107.505 1.50 -CLN CBA CGA O1A 117.968 3.00 -CLN CBA CGA O2A 117.968 3.00 -CLN O1A CGA O2A 124.063 1.82 -CLN C1B NB C4B 105.796 3.00 -CLN CHB C1B NB 122.477 3.00 -CLN CHB C1B C2B 128.232 3.00 -CLN NB C1B C2B 109.291 1.50 -CLN C1B C2B C3B 108.186 3.00 -CLN C1B C2B CMB 126.778 1.50 -CLN C3B C2B CMB 125.036 3.00 -CLN C2B C3B C4B 107.432 3.00 -CLN C2B C3B CAB 125.770 3.00 -CLN C4B C3B CAB 126.798 3.00 -CLN CHC C4B NB 121.757 3.00 -CLN CHC C4B C3B 128.949 3.00 -CLN NB C4B C3B 109.294 2.29 -CLN C2B CMB HMB1 109.572 1.50 -CLN C2B CMB HMB2 109.572 1.50 -CLN C2B CMB HMB3 109.572 1.50 -CLN HMB1 CMB HMB2 109.322 1.87 -CLN HMB1 CMB HMB3 109.322 1.87 -CLN HMB2 CMB HMB3 109.322 1.87 -CLN C3B CAB CBB 127.109 3.00 -CLN C3B CAB HAB 116.019 1.61 -CLN CBB CAB HAB 116.872 2.59 -CLN CAB CBB HBB1 119.970 1.50 -CLN CAB CBB HBB2 119.970 1.50 -CLN HBB1 CBB HBB2 120.061 1.50 -CLN C1C NC C4C 108.742 1.50 -CLN CHC C1C NC 122.383 3.00 -CLN CHC C1C C2C 124.398 3.00 -CLN NC C1C C2C 113.219 3.00 -CLN C1C C2C C3C 103.918 2.56 -CLN C1C C2C CMC 112.374 3.00 -CLN C1C C2C S 111.697 3.00 -CLN C3C C2C CMC 115.105 3.00 -CLN C3C C2C S 109.265 3.00 -CLN CMC C2C S 111.834 3.00 -CLN C2C C3C C4C 103.918 2.56 -CLN C2C C3C CAC 103.918 2.56 -CLN C2C C3C H3C 111.542 2.50 -CLN C4C C3C CAC 111.118 3.00 -CLN C4C C3C H3C 110.831 2.66 -CLN CAC C3C H3C 111.602 1.50 -CLN CHD C4C NC 122.383 3.00 -CLN CHD C4C C3C 124.398 3.00 -CLN NC C4C C3C 113.219 3.00 -CLN C2C CMC HMC1 109.464 1.50 -CLN C2C CMC HMC2 109.464 1.50 -CLN C2C CMC HMC3 109.464 1.50 -CLN HMC1 CMC HMC2 109.325 2.12 -CLN HMC1 CMC HMC3 109.325 2.12 -CLN HMC2 CMC HMC3 109.325 2.12 -CLN C3C CAC CBC 110.575 3.00 -CLN C3C CAC HAC 123.576 1.50 -CLN CBC CAC HAC 125.849 3.00 -CLN CAC CBC S 115.306 3.00 -CLN CAC CBC HBC 124.166 3.00 -CLN S CBC HBC 120.528 3.00 -CLN C2C S CBC 109.471 3.00 -CLN C1D ND C4D 105.249 3.00 -CLN CHD C1D ND 122.751 3.00 -CLN CHD C1D C2D 128.506 3.00 -CLN ND C1D C2D 108.743 1.50 -CLN C1D C2D C3D 108.632 3.00 -CLN C1D C2D CMD 126.624 1.50 -CLN C3D C2D CMD 124.744 3.00 -CLN C2D C3D C4D 108.632 3.00 -CLN C2D C3D CAD 125.990 1.50 -CLN C4D C3D CAD 125.377 3.00 -CLN CHA C4D ND 122.751 3.00 -CLN CHA C4D C3D 128.506 3.00 -CLN ND C4D C3D 108.743 1.50 -CLN C2D CMD HMD1 109.572 1.50 -CLN C2D CMD HMD2 109.572 1.50 -CLN C2D CMD HMD3 109.572 1.50 -CLN HMD1 CMD HMD2 109.322 1.87 -CLN HMD1 CMD HMD3 109.322 1.87 -CLN HMD2 CMD HMD3 109.322 1.87 -CLN C3D CAD CBD 113.932 3.00 -CLN C3D CAD HAD1 109.001 1.50 -CLN C3D CAD HAD2 109.001 1.50 -CLN CBD CAD HAD1 108.631 1.50 -CLN CBD CAD HAD2 108.631 1.50 -CLN HAD1 CAD HAD2 107.419 2.31 -CLN CAD CBD CGD 114.716 3.00 -CLN CAD CBD HBD1 108.790 1.50 -CLN CAD CBD HBD2 108.790 1.50 -CLN CGD CBD HBD1 108.586 1.50 -CLN CGD CBD HBD2 108.586 1.50 -CLN HBD1 CBD HBD2 107.505 1.50 -CLN CBD CGD O1D 117.968 3.00 -CLN CBD CGD O2D 117.968 3.00 -CLN O1D CGD O2D 124.063 1.82 -CLN NC FE ND 90.0 5.0 -CLN NC FE NB 90.0 5.0 -CLN NC FE NA 180.0 5.0 -CLN ND FE NB 180.0 5.0 -CLN ND FE NA 90.0 5.0 -CLN NB FE NA 90.0 5.0 +CLN FE NA C1A 127.3755 5.0 +CLN FE NA C4A 127.3755 5.0 +CLN FE NB C1B 127.1020 5.0 +CLN FE NB C4B 127.1020 5.0 +CLN FE NC C1C 125.6290 5.0 +CLN FE NC C4C 125.6290 5.0 +CLN FE ND C1D 127.3755 5.0 +CLN FE ND C4D 127.3755 5.0 +CLN C1A CHA C4D 124.237 3.00 +CLN C1A CHA HHA 117.882 3.00 +CLN C4D CHA HHA 117.882 3.00 +CLN C4A CHB C1B 124.237 3.00 +CLN C4A CHB HHB 117.882 3.00 +CLN C1B CHB HHB 117.882 3.00 +CLN C4B CHC C1C 125.934 3.00 +CLN C4B CHC HHC 116.653 3.00 +CLN C1C CHC HHC 117.413 2.75 +CLN C4C CHD C1D 125.934 3.00 +CLN C4C CHD HHD 117.413 2.75 +CLN C1D CHD HHD 116.653 3.00 +CLN C1A NA C4A 105.249 3.00 +CLN CHA C1A NA 122.751 3.00 +CLN CHA C1A C2A 128.506 3.00 +CLN NA C1A C2A 108.743 1.50 +CLN C1A C2A C3A 108.632 3.00 +CLN C1A C2A CAA 125.377 3.00 +CLN C3A C2A CAA 125.990 1.50 +CLN C2A C3A C4A 108.632 3.00 +CLN C2A C3A CMA 124.744 3.00 +CLN C4A C3A CMA 126.624 1.50 +CLN CHB C4A NA 122.751 3.00 +CLN CHB C4A C3A 128.506 3.00 +CLN NA C4A C3A 108.743 1.50 +CLN C3A CMA HMA1 109.572 1.50 +CLN C3A CMA HMA2 109.572 1.50 +CLN C3A CMA HMA3 109.572 1.50 +CLN HMA1 CMA HMA2 109.322 1.87 +CLN HMA1 CMA HMA3 109.322 1.87 +CLN HMA2 CMA HMA3 109.322 1.87 +CLN C2A CAA CBA 113.932 3.00 +CLN C2A CAA HAA1 109.001 1.50 +CLN C2A CAA HAA2 109.001 1.50 +CLN CBA CAA HAA1 108.631 1.50 +CLN CBA CAA HAA2 108.631 1.50 +CLN HAA1 CAA HAA2 107.419 2.31 +CLN CAA CBA CGA 114.716 3.00 +CLN CAA CBA HBA1 108.790 1.50 +CLN CAA CBA HBA2 108.790 1.50 +CLN CGA CBA HBA1 108.586 1.50 +CLN CGA CBA HBA2 108.586 1.50 +CLN HBA1 CBA HBA2 107.505 1.50 +CLN CBA CGA O1A 117.968 3.00 +CLN CBA CGA O2A 117.968 3.00 +CLN O1A CGA O2A 124.063 1.82 +CLN C1B NB C4B 105.796 3.00 +CLN CHB C1B NB 122.477 3.00 +CLN CHB C1B C2B 128.232 3.00 +CLN NB C1B C2B 109.291 1.50 +CLN C1B C2B C3B 108.186 3.00 +CLN C1B C2B CMB 126.778 1.50 +CLN C3B C2B CMB 125.036 3.00 +CLN C2B C3B C4B 107.432 3.00 +CLN C2B C3B CAB 125.770 3.00 +CLN C4B C3B CAB 126.798 3.00 +CLN CHC C4B NB 121.757 3.00 +CLN CHC C4B C3B 128.949 3.00 +CLN NB C4B C3B 109.294 2.29 +CLN C2B CMB HMB1 109.572 1.50 +CLN C2B CMB HMB2 109.572 1.50 +CLN C2B CMB HMB3 109.572 1.50 +CLN HMB1 CMB HMB2 109.322 1.87 +CLN HMB1 CMB HMB3 109.322 1.87 +CLN HMB2 CMB HMB3 109.322 1.87 +CLN C3B CAB CBB 127.109 3.00 +CLN C3B CAB HAB 116.019 1.61 +CLN CBB CAB HAB 116.872 2.59 +CLN CAB CBB HBB1 119.970 1.50 +CLN CAB CBB HBB2 119.970 1.50 +CLN HBB1 CBB HBB2 120.061 1.50 +CLN C1C NC C4C 108.742 1.50 +CLN CHC C1C NC 122.383 3.00 +CLN CHC C1C C2C 124.398 3.00 +CLN NC C1C C2C 113.219 3.00 +CLN C1C C2C C3C 103.918 2.56 +CLN C1C C2C CMC 112.374 3.00 +CLN C1C C2C S 111.436 3.00 +CLN C3C C2C CMC 115.105 3.00 +CLN C3C C2C S 107.749 3.00 +CLN CMC C2C S 110.099 3.00 +CLN C2C C3C C4C 103.918 2.56 +CLN C2C C3C CAC 103.918 2.56 +CLN C2C C3C H3C 111.542 2.50 +CLN C4C C3C CAC 111.118 3.00 +CLN C4C C3C H3C 110.831 2.66 +CLN CAC C3C H3C 111.602 1.50 +CLN CHD C4C NC 122.383 3.00 +CLN CHD C4C C3C 124.398 3.00 +CLN NC C4C C3C 113.219 3.00 +CLN C2C CMC HMC1 109.464 1.50 +CLN C2C CMC HMC2 109.464 1.50 +CLN C2C CMC HMC3 109.464 1.50 +CLN HMC1 CMC HMC2 109.325 2.12 +CLN HMC1 CMC HMC3 109.325 2.12 +CLN HMC2 CMC HMC3 109.325 2.12 +CLN C3C CAC CBC 110.575 3.00 +CLN C3C CAC HAC 123.576 1.50 +CLN CBC CAC HAC 125.849 3.00 +CLN CAC CBC S 114.940 3.00 +CLN CAC CBC HBC 123.964 3.00 +CLN S CBC HBC 121.096 1.50 +CLN C2C S CBC 91.970 3.00 +CLN C1D ND C4D 105.249 3.00 +CLN CHD C1D ND 122.751 3.00 +CLN CHD C1D C2D 128.506 3.00 +CLN ND C1D C2D 108.743 1.50 +CLN C1D C2D C3D 108.632 3.00 +CLN C1D C2D CMD 126.624 1.50 +CLN C3D C2D CMD 124.744 3.00 +CLN C2D C3D C4D 108.632 3.00 +CLN C2D C3D CAD 125.990 1.50 +CLN C4D C3D CAD 125.377 3.00 +CLN CHA C4D ND 122.751 3.00 +CLN CHA C4D C3D 128.506 3.00 +CLN ND C4D C3D 108.743 1.50 +CLN C2D CMD HMD1 109.572 1.50 +CLN C2D CMD HMD2 109.572 1.50 +CLN C2D CMD HMD3 109.572 1.50 +CLN HMD1 CMD HMD2 109.322 1.87 +CLN HMD1 CMD HMD3 109.322 1.87 +CLN HMD2 CMD HMD3 109.322 1.87 +CLN C3D CAD CBD 113.932 3.00 +CLN C3D CAD HAD1 109.001 1.50 +CLN C3D CAD HAD2 109.001 1.50 +CLN CBD CAD HAD1 108.631 1.50 +CLN CBD CAD HAD2 108.631 1.50 +CLN HAD1 CAD HAD2 107.419 2.31 +CLN CAD CBD CGD 114.716 3.00 +CLN CAD CBD HBD1 108.790 1.50 +CLN CAD CBD HBD2 108.790 1.50 +CLN CGD CBD HBD1 108.586 1.50 +CLN CGD CBD HBD2 108.586 1.50 +CLN HBD1 CBD HBD2 107.505 1.50 +CLN CBD CGD O1D 117.968 3.00 +CLN CBD CGD O2D 117.968 3.00 +CLN O1D CGD O2D 124.063 1.82 +CLN NC FE ND 89.93 5.67 +CLN NC FE NB 89.93 5.67 +CLN NC FE NA 175.1 7.51 +CLN ND FE NB 175.1 7.51 +CLN ND FE NA 89.93 5.67 +CLN NB FE NA 89.93 5.67 loop_ _chem_comp_tor.comp_id @@ -518,69 +525,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CLN sp2_sp2_53 C3D C4D CHA C1A 180.000 5.0 2 -CLN sp2_sp2_56 ND C4D CHA HHA 180.000 5.0 2 -CLN sp2_sp2_49 C2A C1A CHA C4D 180.000 5.0 2 -CLN sp2_sp2_52 NA C1A CHA HHA 180.000 5.0 2 -CLN sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -CLN sp2_sp3_34 O1A CGA CBA CAA 120.000 20.0 6 -CLN const_15 C2B C1B NB C4B 0.000 0.0 1 -CLN const_83 C3B C4B NB C1B 0.000 0.0 1 -CLN const_17 NB C1B C2B C3B 0.000 0.0 1 -CLN const_20 CHB C1B C2B CMB 0.000 0.0 1 -CLN const_21 C1B C2B C3B C4B 0.000 0.0 1 -CLN const_24 CMB C2B C3B CAB 0.000 0.0 1 -CLN sp2_sp3_39 C1B C2B CMB HMB1 150.000 20.0 6 -CLN const_25 C2B C3B C4B NB 0.000 0.0 1 -CLN const_28 CAB C3B C4B CHC 0.000 0.0 1 -CLN sp2_sp2_85 C2B C3B CAB CBB 180.000 5.0 2 -CLN sp2_sp2_88 C4B C3B CAB HAB 180.000 5.0 2 -CLN sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 -CLN sp2_sp2_64 NB C1B CHB HHB 180.000 5.0 2 -CLN sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 -CLN sp2_sp2_60 NA C4A CHB HHB 180.000 5.0 2 -CLN sp2_sp2_89 C3B CAB CBB HBB1 180.000 5.0 2 -CLN sp2_sp2_92 HAB CAB CBB HBB2 180.000 5.0 2 -CLN sp2_sp2_29 C2C C1C NC C4C 0.000 5.0 1 -CLN sp2_sp2_93 C3C C4C NC C1C 0.000 5.0 1 -CLN sp2_sp3_5 CHC C1C C2C CMC -60.000 20.0 6 -CLN sp3_sp3_4 CMC C2C C3C C4C -60.000 10.0 3 -CLN sp3_sp3_19 C1C C2C CMC HMC1 180.000 10.0 3 -CLN sp3_sp3_30 CMC C2C S CBC -60.000 10.0 3 -CLN sp2_sp3_10 CHD C4C C3C C2C 180.000 20.0 6 -CLN sp2_sp3_13 CBC CAC C3C C2C 0.000 20.0 6 -CLN sp2_sp2_45 C3C CAC CBC S 0.000 5.0 1 -CLN sp2_sp2_48 HAC CAC CBC HBC 0.000 5.0 1 -CLN sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 -CLN sp2_sp2_68 NB C4B CHC HHC 180.000 5.0 2 -CLN sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 -CLN sp2_sp2_72 NC C1C CHC HHC 180.000 5.0 2 -CLN const_31 C2D C1D ND C4D 0.000 0.0 1 -CLN const_95 C3D C4D ND C1D 0.000 0.0 1 -CLN const_33 ND C1D C2D C3D 0.000 0.0 1 -CLN const_36 CHD C1D C2D CMD 0.000 0.0 1 -CLN const_37 C1D C2D C3D C4D 0.000 0.0 1 -CLN const_40 CMD C2D C3D CAD 0.000 0.0 1 -CLN sp2_sp3_45 C1D C2D CMD HMD1 150.000 20.0 6 -CLN const_41 C2D C3D C4D ND 0.000 0.0 1 -CLN const_44 CAD C3D C4D CHA 0.000 0.0 1 -CLN sp2_sp3_52 C2D C3D CAD CBD -90.000 20.0 6 -CLN sp3_sp3_31 C3D CAD CBD CGD 180.000 10.0 3 -CLN sp2_sp3_58 O1D CGD CBD CAD 120.000 20.0 6 -CLN sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 -CLN sp2_sp2_76 NC C4C CHD HHD 180.000 5.0 2 -CLN sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 -CLN sp2_sp2_80 ND C1D CHD HHD 180.000 5.0 2 -CLN const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -CLN const_81 C3A C4A NA C1A 0.000 0.0 1 -CLN const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -CLN const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -CLN sp2_sp3_22 C1A C2A CAA CBA -90.000 20.0 6 -CLN const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -CLN const_10 CAA C2A C3A CMA 0.000 0.0 1 -CLN const_11 C2A C3A C4A NA 0.000 0.0 1 -CLN const_14 CMA C3A C4A CHB 0.000 0.0 1 -CLN sp2_sp3_27 C2A C3A CMA HMA1 150.000 20.0 6 +CLN sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +CLN sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +CLN sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +CLN sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +CLN const_0 CHB C1B NB C4B 180.000 0.0 1 +CLN const_1 CHC C4B NB C1B 180.000 0.0 1 +CLN const_2 CHB C1B C2B CMB 0.000 0.0 1 +CLN const_3 CMB C2B C3B CAB 0.000 0.0 1 +CLN sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +CLN const_4 CAB C3B C4B CHC 0.000 0.0 1 +CLN sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +CLN sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +CLN sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +CLN sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +CLN sp2_sp2_7 CHC C1C NC C4C 180.000 5.0 1 +CLN sp2_sp2_8 CHD C4C NC C1C 180.000 5.0 1 +CLN sp2_sp3_3 CHC C1C C2C CMC -60.000 20.0 6 +CLN sp3_sp3_2 CMC C2C C3C C4C -60.000 10.0 3 +CLN sp3_sp3_3 C1C C2C CMC HMC1 180.000 10.0 3 +CLN sp2_sp3_4 CMC C2C S CBC -60.000 20.0 3 +CLN sp2_sp3_5 CHD C4C C3C C2C 180.000 20.0 6 +CLN sp2_sp3_6 CBC CAC C3C C2C 0.000 20.0 6 +CLN sp2_sp2_9 C3C CAC CBC S 0.000 5.0 1 +CLN sp2_sp2_10 NB C4B CHC C1C 0.000 5.0 2 +CLN sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +CLN sp2_sp2_12 CAC CBC S C2C 0.000 5.0 1 +CLN const_5 CHD C1D ND C4D 180.000 0.0 1 +CLN const_6 CHA C4D ND C1D 180.000 0.0 1 +CLN const_7 CHD C1D C2D CMD 0.000 0.0 1 +CLN const_8 CMD C2D C3D CAD 0.000 0.0 1 +CLN sp2_sp3_7 C1D C2D CMD HMD1 150.000 20.0 6 +CLN const_9 CAD C3D C4D CHA 0.000 0.0 1 +CLN sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 +CLN sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +CLN sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +CLN sp2_sp2_13 NC C4C CHD C1D 0.000 5.0 2 +CLN sp2_sp2_14 ND C1D CHD C4C 0.000 5.0 2 +CLN const_10 CHA C1A NA C4A 180.000 0.0 1 +CLN const_11 CHB C4A NA C1A 180.000 0.0 1 +CLN const_12 CHA C1A C2A CAA 0.000 0.0 1 +CLN sp2_sp3_10 C1A C2A CAA CBA -90.000 20.0 6 +CLN const_13 CAA C2A C3A CMA 0.000 0.0 1 +CLN const_14 CMA C3A C4A CHB 0.000 0.0 1 +CLN sp2_sp3_11 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -598,6 +586,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CLN plan-16 FE 0.060 +CLN plan-16 NA 0.060 +CLN plan-16 C1A 0.060 +CLN plan-16 C4A 0.060 +CLN plan-17 FE 0.060 +CLN plan-17 NB 0.060 +CLN plan-17 C1B 0.060 +CLN plan-17 C4B 0.060 +CLN plan-18 FE 0.060 +CLN plan-18 NC 0.060 +CLN plan-18 C1C 0.060 +CLN plan-18 C4C 0.060 +CLN plan-19 FE 0.060 +CLN plan-19 ND 0.060 +CLN plan-19 C1D 0.060 +CLN plan-19 C4D 0.060 CLN plan-1 C1B 0.020 CLN plan-1 C2B 0.020 CLN plan-1 C3B 0.020 @@ -710,14 +714,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CLN acedrg 290 "dictionary generator" -CLN acedrg_database 12 "data source" -CLN rdkit 2019.09.1 "Chemoinformatics tool" -CLN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CLN servalcat 0.4.62 'optimization tool' +CLN acedrg 311 'dictionary generator' +CLN 'acedrg_database' 12 'data source' +CLN rdkit 2019.09.1 'Chemoinformatics tool' +CLN servalcat 0.4.93 'optimization tool' +CLN metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CLP.cif b/c/CLP.cif index 8fe68f4dd3..e3781f32cb 100644 --- a/c/CLP.cif +++ b/c/CLP.cif @@ -20,22 +20,22 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CLP FE1 FE1 FE FE 5.00 -21.701 12.314 11.659 -CLP FE2 FE2 FE FE 5.00 -19.098 9.298 13.474 -CLP FE3 FE3 FE FE 6.00 -18.513 12.616 12.325 -CLP FE4 FE4 FE FE 5.00 -20.073 12.518 14.320 -CLP FE5 FE5 FE FE 5.00 -21.859 8.783 16.127 -CLP FE6 FE6 FE FE 5.00 -22.244 7.893 15.327 -CLP FE7 FE7 FE FE 6.00 -21.623 7.609 16.851 -CLP FE8 FE8 FE FE 5.00 -21.576 8.071 15.243 -CLP S1A S1A S S1 -1 -20.957 10.685 13.165 -CLP S2A S2A S S -2 -19.928 10.804 11.887 -CLP S4A S4A S S -2 -18.090 11.281 14.200 -CLP S3A S3A S S -2 -20.370 14.020 12.551 -CLP S1B S1B S S1 -1 -22.567 9.924 14.210 -CLP S2B S2B S S -2 -23.919 8.048 16.965 -CLP S3B S3B S S -2 -21.295 5.758 15.458 -CLP S4B S4B S S -2 -19.540 8.529 16.311 +CLP FE1 FE1 FE FE 5.00 -22.022 11.621 11.709 +CLP FE2 FE2 FE FE 5.00 -19.015 10.075 12.236 +CLP FE3 FE3 FE FE 6.00 -19.113 13.268 11.051 +CLP FE4 FE4 FE FE 5.00 -20.003 12.636 14.278 +CLP FE5 FE5 FE FE 5.00 -22.692 10.031 16.673 +CLP FE6 FE6 FE FE 5.00 -23.576 8.126 13.972 +CLP FE7 FE7 FE FE 6.00 -23.521 6.752 17.089 +CLP FE8 FE8 FE FE 5.00 -20.593 7.572 15.552 +CLP S1A S1A S S1 -1 -20.858 10.688 13.442 +CLP S2A S2A S S -2 -20.068 11.212 10.474 +CLP S4A S4A S S -2 -18.172 12.166 12.888 +CLP S3A S3A S S -2 -20.997 13.618 12.392 +CLP S1B S1B S S1 -1 -21.775 9.332 14.699 +CLP S2B S2B S S -2 -24.479 8.631 16.078 +CLP S3B S3B S S -2 -22.507 6.321 15.025 +CLP S4B S4B S S -2 -21.676 8.111 17.563 loop_ _chem_comp_tree.comp_id @@ -99,30 +99,30 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CLP FE1 S1A SING n 2.340 0.04 2.340 0.04 -CLP FE1 S2A SING n 2.340 0.04 2.340 0.04 -CLP FE1 S3A SING n 2.340 0.04 2.340 0.04 -CLP FE2 S1A SING n 2.340 0.04 2.340 0.04 -CLP FE2 S2A SING n 2.340 0.04 2.340 0.04 -CLP FE2 S4A SING n 2.340 0.04 2.340 0.04 -CLP FE3 S2A SING n 2.340 0.04 2.340 0.04 -CLP FE3 S4A SING n 2.340 0.04 2.340 0.04 -CLP FE3 S3A SING n 2.340 0.04 2.340 0.04 -CLP FE4 S1A SING n 2.340 0.04 2.340 0.04 -CLP FE4 S4A SING n 2.340 0.04 2.340 0.04 -CLP FE4 S3A SING n 2.340 0.04 2.340 0.04 -CLP FE5 S1B SING n 2.340 0.04 2.340 0.04 -CLP FE5 S2B SING n 2.340 0.04 2.340 0.04 -CLP FE5 S4B SING n 2.340 0.04 2.340 0.04 -CLP FE6 S1B SING n 2.340 0.04 2.340 0.04 -CLP FE6 S2B SING n 2.340 0.04 2.340 0.04 -CLP FE6 S3B SING n 2.340 0.04 2.340 0.04 -CLP FE7 S2B SING n 2.340 0.04 2.340 0.04 -CLP FE7 S3B SING n 2.340 0.04 2.340 0.04 -CLP FE7 S4B SING n 2.340 0.04 2.340 0.04 -CLP FE8 S1B SING n 2.340 0.04 2.340 0.04 -CLP FE8 S3B SING n 2.340 0.04 2.340 0.04 -CLP FE8 S4B SING n 2.340 0.04 2.340 0.04 +CLP FE1 S1A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE1 S2A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE1 S3A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE2 S1A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE2 S2A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE2 S4A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE3 S2A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE3 S4A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE3 S3A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE4 S1A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE4 S4A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE4 S3A SINGLE n 2.33 0.1 2.33 0.1 +CLP FE5 S1B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE5 S2B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE5 S4B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE6 S1B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE6 S2B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE6 S3B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE7 S2B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE7 S3B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE7 S4B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE8 S1B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE8 S3B SINGLE n 2.33 0.1 2.33 0.1 +CLP FE8 S4B SINGLE n 2.33 0.1 2.33 0.1 CLP S1A S1B SINGLE n 2.064 0.0200 2.064 0.0200 loop_ @@ -132,19 +132,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CLP FE1 S1A FE2 109.47 5.0 +CLP FE1 S1A FE4 109.47 5.0 CLP FE1 S1A S1B 109.47 5.0 +CLP FE1 S2A FE2 109.47 5.0 +CLP FE1 S2A FE3 109.47 5.0 +CLP FE1 S3A FE3 109.47 5.0 +CLP FE1 S3A FE4 109.47 5.0 +CLP FE2 S1A FE4 109.47 5.0 CLP FE2 S1A S1B 109.47 5.0 +CLP FE2 S2A FE3 109.47 5.0 +CLP FE2 S4A FE3 109.47 5.0 +CLP FE2 S4A FE4 109.47 5.0 +CLP FE3 S4A FE4 109.47 5.0 +CLP FE3 S3A FE4 109.47 5.0 CLP FE4 S1A S1B 109.47 5.0 CLP FE5 S1B S1A 109.47 5.0 +CLP FE5 S1B FE6 109.47 5.0 +CLP FE5 S1B FE8 109.47 5.0 +CLP FE5 S2B FE6 109.47 5.0 +CLP FE5 S2B FE7 109.47 5.0 +CLP FE5 S4B FE7 109.47 5.0 +CLP FE5 S4B FE8 109.47 5.0 CLP FE6 S1B S1A 109.47 5.0 +CLP FE6 S1B FE8 109.47 5.0 +CLP FE6 S2B FE7 109.47 5.0 +CLP FE6 S3B FE7 109.47 5.0 +CLP FE6 S3B FE8 109.47 5.0 +CLP FE7 S3B FE8 109.47 5.0 +CLP FE7 S4B FE8 109.47 5.0 CLP FE8 S1B S1A 109.47 5.0 +CLP S1A FE1 S2A 101.54 5.0 +CLP S1A FE1 S3A 101.54 5.0 +CLP S2A FE1 S3A 101.53 5.0 +CLP S1A FE2 S2A 101.54 5.0 +CLP S1A FE2 S4A 101.53 5.0 +CLP S2A FE2 S4A 101.54 5.0 +CLP S2A FE3 S4A 101.54 5.0 +CLP S2A FE3 S3A 101.54 5.0 +CLP S4A FE3 S3A 101.53 5.0 +CLP S1A FE4 S4A 101.54 5.0 +CLP S1A FE4 S3A 101.54 5.0 +CLP S4A FE4 S3A 101.53 5.0 +CLP S1B FE5 S2B 101.54 5.0 +CLP S1B FE5 S4B 101.53 5.0 +CLP S2B FE5 S4B 101.54 5.0 +CLP S1B FE6 S2B 101.54 5.0 +CLP S1B FE6 S3B 101.53 5.0 +CLP S2B FE6 S3B 101.54 5.0 +CLP S2B FE7 S3B 101.53 5.0 +CLP S2B FE7 S4B 101.54 5.0 +CLP S3B FE7 S4B 101.54 5.0 +CLP S1B FE8 S3B 101.54 5.0 +CLP S1B FE8 S4B 101.53 5.0 +CLP S3B FE8 S4B 101.54 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CLP acedrg 300 "dictionary generator" -CLP acedrg_database 12 "data source" -CLP rdkit 2019.09.1 "Chemoinformatics tool" -CLP servalcat 0.4.88 'optimization tool' +CLP acedrg 311 'dictionary generator' +CLP 'acedrg_database' 12 'data source' +CLP rdkit 2019.09.1 'Chemoinformatics tool' +CLP servalcat 0.4.93 'optimization tool' +CLP metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CM1.cif b/c/CM1.cif index c2251233d7..437dfb7f12 100644 --- a/c/CM1.cif +++ b/c/CM1.cif @@ -20,110 +20,110 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CM1 FE FE FE FE 4.00 50.067 38.717 42.280 -CM1 O2 O2 O OC -1 51.911 39.670 42.264 -CM1 C3 C3 C CR6 0 52.171 40.736 41.648 -CM1 C4 C4 C CR16 0 52.425 41.868 42.469 -CM1 C5 C5 C CR16 0 52.743 43.083 41.902 -CM1 C6 C6 C CR16 0 52.832 43.207 40.536 -CM1 C7 C7 C CR16 0 52.603 42.115 39.713 -CM1 C8 C8 C CR6 0 52.284 40.849 40.236 -CM1 C10 C10 C CR5 0 52.034 39.707 39.342 -CM1 N11 N11 N NRD5 0 51.587 38.569 39.684 -CM1 C12 C12 C CH1 0 51.357 37.768 38.470 -CM1 C13 C13 C CH2 0 52.108 38.575 37.400 -CM1 O14 O14 O O 0 52.345 39.863 38.024 -CM1 C15 C15 C C 0 51.757 36.312 38.760 -CM1 O16 O16 O O 0 52.556 35.719 38.031 -CM1 N17 N17 N NH1 0 51.151 35.743 39.824 -CM1 C18 C18 C CH1 0 51.314 34.354 40.250 -CM1 C19 C19 C C 0 50.335 33.454 39.498 -CM1 O20 O20 O O 0 50.588 32.316 39.213 -CM1 O21 O21 O O 0 49.186 34.098 39.216 -CM1 C22 C22 C CH1 0 48.067 33.489 38.492 -CM1 C23 C23 C CH3 0 47.009 33.218 39.548 -CM1 C25 C25 C CH2 0 47.621 34.376 37.314 -CM1 C27 C27 C CH1 0 47.854 35.887 37.332 -CM1 O28 O28 O OH1 0 47.570 36.301 36.001 -CM1 N29 N29 N N31 0 47.094 36.630 38.374 -CM1 C30 C30 C CH1 0 47.363 38.065 38.579 -CM1 C31 C31 C CH2 0 46.049 38.849 38.355 -CM1 C32 C32 C CH2 0 46.212 40.333 37.965 -CM1 C33 C33 C CH2 0 46.843 41.264 39.003 -CM1 C34 C34 C CH2 0 48.283 40.901 39.407 -CM1 N35 N35 N NH0 0 48.347 39.698 40.242 -CM1 O36 O36 O OC -1 48.803 40.031 41.424 -CM1 C37 C37 C C 0 47.989 38.419 39.947 -CM1 O38 O38 O O 0 48.156 37.511 40.763 -CM1 C39 C39 C CH2 0 51.254 34.151 41.782 -CM1 C40 C40 C CH2 0 49.900 34.467 42.475 -CM1 C41 C41 C CH2 0 49.866 34.476 44.008 -CM1 C42 C42 C CH2 0 50.645 35.605 44.705 -CM1 N43 N43 N N30 0 50.317 36.959 44.205 -CM1 O44 O44 O OC -1 51.059 37.391 43.307 -CM1 C45 C45 C CH1 0 49.753 38.002 45.085 -CM1 O46 O46 O OC -1 49.549 39.162 44.277 -CM1 C47 C47 C C1 0 48.448 37.655 45.793 -CM1 C48 C48 C C1 0 47.236 37.357 45.314 -CM1 C49 C49 C CH2 0 46.736 37.306 43.883 -CM1 C50 C50 C CH2 0 45.205 37.383 43.705 -CM1 C51 C51 C CH2 0 44.646 38.074 42.439 -CM1 C52 C52 C CH2 0 43.655 39.226 42.626 -CM1 C53 C53 C CH2 0 44.243 40.619 42.857 -CM1 C54 C54 C CH2 0 43.240 41.771 42.793 -CM1 C55 C55 C C 0 42.930 42.266 41.391 -CM1 O56 O56 O OC -1 42.047 41.674 40.736 -CM1 O57 O57 O O 0 43.572 43.244 40.955 -CM1 H4 H4 H H 0 52.364 41.783 43.404 -CM1 H5 H5 H H 0 52.899 43.831 42.456 -CM1 H6 H6 H H 0 53.049 44.041 40.154 -CM1 H7 H7 H H 0 52.669 42.227 38.781 -CM1 H12 H12 H H 0 50.394 37.804 38.252 -CM1 H131 H131 H H 0 51.560 38.682 36.594 -CM1 H132 H132 H H 0 52.960 38.159 37.153 -CM1 H17 H17 H H 0 50.610 36.242 40.281 -CM1 H18 H18 H H 0 52.230 34.054 40.004 -CM1 H22 H22 H H 0 48.351 32.629 38.102 -CM1 H231 H231 H H 0 46.236 32.798 39.134 -CM1 H232 H232 H H 0 46.740 34.055 39.962 -CM1 H233 H233 H H 0 47.374 32.625 40.226 -CM1 H251 H251 H H 0 46.657 34.228 37.169 -CM1 H252 H252 H H 0 48.064 34.022 36.508 -CM1 H27 H27 H H 0 48.815 36.054 37.498 -CM1 H28 H28 H H 0 47.882 37.091 35.846 -CM1 H29 H29 H H 0 46.981 36.285 39.174 -CM1 H30 H30 H H 0 48.009 38.360 37.891 -CM1 H311 H311 H H 0 45.514 38.804 39.176 -CM1 H312 H312 H H 0 45.535 38.404 37.646 -CM1 H321 H321 H H 0 45.323 40.683 37.740 -CM1 H322 H322 H H 0 46.749 40.375 37.143 -CM1 H331 H331 H H 0 46.285 41.259 39.811 -CM1 H332 H332 H H 0 46.843 42.179 38.647 -CM1 H341 H341 H H 0 48.664 41.650 39.885 -CM1 H342 H342 H H 0 48.811 40.765 38.608 -CM1 H391 H391 H H 0 51.948 34.710 42.188 -CM1 H392 H392 H H 0 51.482 33.218 41.976 -CM1 H401 H401 H H 0 49.244 33.807 42.162 -CM1 H402 H402 H H 0 49.588 35.342 42.154 -CM1 H411 H411 H H 0 50.217 33.618 44.331 -CM1 H412 H412 H H 0 48.928 34.531 44.295 -CM1 H421 H421 H H 0 51.604 35.445 44.575 -CM1 H422 H422 H H 0 50.465 35.556 45.669 -CM1 H45 H45 H H 0 50.422 38.240 45.760 -CM1 H47 H47 H H 0 48.510 37.651 46.737 -CM1 H48 H48 H H 0 46.596 37.138 45.983 -CM1 H491 H491 H H 0 47.055 36.473 43.473 -CM1 H492 H492 H H 0 47.153 38.041 43.384 -CM1 H501 H501 H H 0 44.829 37.832 44.495 -CM1 H502 H502 H H 0 44.858 36.464 43.720 -CM1 H511 H511 H H 0 44.201 37.386 41.897 -CM1 H512 H512 H H 0 45.400 38.402 41.899 -CM1 H521 H521 H H 0 43.070 39.012 43.387 -CM1 H522 H522 H H 0 43.081 39.261 41.830 -CM1 H531 H531 H H 0 44.945 40.776 42.187 -CM1 H532 H532 H H 0 44.678 40.628 43.737 -CM1 H541 H541 H H 0 43.594 42.523 43.314 -CM1 H542 H542 H H 0 42.399 41.493 43.218 +CM1 FE FE FE FE 4.00 49.461 38.024 41.882 +CM1 O2 O2 O OC -1 49.871 39.782 42.927 +CM1 C3 C3 C CR6 0 50.946 40.154 43.468 +CM1 C4 C4 C CR16 0 50.807 40.617 44.804 +CM1 C5 C5 C CR16 0 51.903 41.084 45.499 +CM1 C6 C6 C CR16 0 53.138 41.124 44.897 +CM1 C7 C7 C CR16 0 53.298 40.697 43.588 +CM1 C8 C8 C CR6 0 52.210 40.232 42.826 +CM1 C10 C10 C CR5 0 52.419 39.762 41.449 +CM1 N11 N11 N NRD5 0 51.642 39.010 40.784 +CM1 C12 C12 C CH1 0 52.327 38.651 39.531 +CM1 C13 C13 C CH2 0 53.397 39.749 39.429 +CM1 O14 O14 O O 0 53.515 40.235 40.791 +CM1 C15 C15 C C 0 52.771 37.185 39.654 +CM1 O16 O16 O O 0 53.968 36.898 39.735 +CM1 N17 N17 N NH1 0 51.779 36.268 39.684 +CM1 C18 C18 C CH1 0 51.962 34.830 39.869 +CM1 C19 C19 C C 0 51.585 34.078 38.594 +CM1 O20 O20 O O 0 52.187 33.105 38.231 +CM1 O21 O21 O O 0 50.529 34.623 37.956 +CM1 C22 C22 C CH1 0 50.056 34.132 36.657 +CM1 C23 C23 C CH3 0 48.892 33.190 36.907 +CM1 C25 C25 C CH2 0 49.786 35.358 35.765 +CM1 C27 C27 C CH1 0 48.774 36.464 36.099 +CM1 O28 O28 O OH1 0 49.389 37.646 35.592 +CM1 N29 N29 N N31 0 48.300 36.541 37.512 +CM1 C30 C30 C CH1 0 47.571 37.708 38.044 +CM1 C31 C31 C CH2 0 46.061 37.387 38.149 +CM1 C32 C32 C CH2 0 45.116 38.606 38.231 +CM1 C33 C33 C CH2 0 45.207 39.481 39.483 +CM1 C34 C34 C CH2 0 46.573 40.152 39.702 +CM1 N35 N35 N NH0 0 47.608 39.197 40.103 +CM1 O36 O36 O OC -1 47.978 39.428 41.336 +CM1 C37 C37 C C 0 48.141 38.168 39.401 +CM1 O38 O38 O O 0 49.125 37.570 39.830 +CM1 C39 C39 C CH2 0 51.283 34.235 41.124 +CM1 C40 C40 C CH2 0 49.787 34.555 41.325 +CM1 C41 C41 C CH2 0 49.124 33.989 42.584 +CM1 C42 C42 C CH2 0 49.396 34.763 43.890 +CM1 N43 N43 N N30 0 49.022 36.200 43.939 +CM1 O44 O44 O OC -1 49.919 37.030 43.697 +CM1 C45 C45 C CH1 0 47.657 36.740 43.734 +CM1 O46 O46 O OC -1 47.592 36.977 42.332 +CM1 C47 C47 C C1 0 46.447 35.922 44.196 +CM1 C48 C48 C C1 0 45.138 36.127 44.001 +CM1 C49 C49 C CH2 0 44.401 37.236 43.286 +CM1 C50 C50 C CH2 0 44.198 38.513 44.118 +CM1 C51 C51 C CH2 0 43.232 39.570 43.544 +CM1 C52 C52 C CH2 0 43.598 41.046 43.719 +CM1 C53 C53 C CH2 0 44.363 41.702 42.569 +CM1 C54 C54 C CH2 0 44.538 43.212 42.693 +CM1 C55 C55 C C 0 45.086 43.884 41.447 +CM1 O56 O56 O OC -1 44.273 44.375 40.635 +CM1 O57 O57 O O 0 46.324 43.916 41.288 +CM1 H4 H4 H H 0 49.962 40.591 45.217 +CM1 H5 H5 H H 0 51.802 41.375 46.391 +CM1 H6 H6 H H 0 53.884 41.443 45.377 +CM1 H7 H7 H H 0 54.153 40.733 43.197 +CM1 H12 H12 H H 0 51.693 38.745 38.778 +CM1 H131 H131 H H 0 53.099 40.471 38.837 +CM1 H132 H132 H H 0 54.257 39.408 39.107 +CM1 H17 H17 H H 0 50.964 36.536 39.550 +CM1 H18 H18 H H 0 52.927 34.648 40.028 +CM1 H22 H22 H H 0 50.778 33.628 36.212 +CM1 H231 H231 H H 0 48.558 32.854 36.059 +CM1 H232 H232 H H 0 48.182 33.665 37.370 +CM1 H233 H233 H H 0 49.192 32.444 37.454 +CM1 H251 H251 H H 0 49.538 35.010 34.877 +CM1 H252 H252 H H 0 50.659 35.794 35.628 +CM1 H27 H27 H H 0 47.968 36.316 35.548 +CM1 H28 H28 H H 0 48.799 38.243 35.391 +CM1 H29 H29 H H 0 48.830 36.290 38.168 +CM1 H30 H30 H H 0 47.677 38.464 37.420 +CM1 H311 H311 H H 0 45.916 36.832 38.945 +CM1 H312 H312 H H 0 45.802 36.853 37.368 +CM1 H321 H321 H H 0 44.194 38.275 38.156 +CM1 H322 H322 H H 0 45.278 39.172 37.444 +CM1 H331 H331 H H 0 45.004 38.929 40.270 +CM1 H332 H332 H H 0 44.523 40.184 39.428 +CM1 H341 H341 H H 0 46.476 40.832 40.382 +CM1 H342 H342 H H 0 46.843 40.592 38.884 +CM1 H391 H391 H H 0 51.770 34.551 41.914 +CM1 H392 H392 H H 0 51.382 33.260 41.093 +CM1 H401 H401 H H 0 49.298 34.219 40.542 +CM1 H402 H402 H H 0 49.682 35.529 41.329 +CM1 H411 H411 H H 0 49.420 33.060 42.710 +CM1 H412 H412 H H 0 48.153 33.963 42.438 +CM1 H421 H421 H H 0 50.355 34.692 44.084 +CM1 H422 H422 H H 0 48.920 34.303 44.614 +CM1 H45 H45 H H 0 47.608 37.620 44.164 +CM1 H47 H47 H H 0 46.637 35.160 44.721 +CM1 H48 H48 H H 0 44.572 35.462 44.375 +CM1 H491 H491 H H 0 43.523 36.898 43.006 +CM1 H492 H492 H H 0 44.894 37.468 42.470 +CM1 H501 H501 H H 0 45.078 38.930 44.252 +CM1 H502 H502 H H 0 43.869 38.251 45.005 +CM1 H511 H511 H H 0 42.354 39.429 43.963 +CM1 H512 H512 H H 0 43.110 39.394 42.584 +CM1 H521 H521 H H 0 44.134 41.142 44.538 +CM1 H522 H522 H H 0 42.766 41.548 43.864 +CM1 H531 H531 H H 0 43.891 41.507 41.729 +CM1 H532 H532 H H 0 45.249 41.284 42.508 +CM1 H541 H541 H H 0 45.145 43.400 43.441 +CM1 H542 H542 H H 0 43.670 43.620 42.907 loop_ _chem_comp_tree.comp_id @@ -360,10 +360,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CM1 FE O2 SING n 2.03 0.07 2.03 0.07 -CM1 FE O36 SING n 2.03 0.07 2.03 0.07 -CM1 FE O44 SING n 2.03 0.07 2.03 0.07 -CM1 FE O46 SING n 1.99 0.1 1.99 0.1 +CM1 FE O2 SINGLE n 2.02 0.1 2.02 0.1 +CM1 FE O36 SINGLE n 2.02 0.1 2.02 0.1 +CM1 FE O44 SINGLE n 2.02 0.1 2.02 0.1 +CM1 FE O46 SINGLE n 2.02 0.1 2.02 0.1 CM1 O2 C3 SINGLE n 1.255 0.0200 1.255 0.0200 CM1 C3 C4 DOUBLE y 1.424 0.0147 1.424 0.0147 CM1 C3 C8 SINGLE y 1.403 0.0200 1.403 0.0200 @@ -674,12 +674,12 @@ CM1 H541 C54 H542 107.541 1.92 CM1 C54 C55 O56 118.251 3.00 CM1 C54 C55 O57 118.251 3.00 CM1 O56 C55 O57 123.498 1.82 -CM1 O36 FE O2 90.0 5.746 -CM1 O36 FE O44 168.663 7.281 -CM1 O36 FE O46 92.15 7.959 -CM1 O2 FE O44 90.0 5.746 -CM1 O2 FE O46 92.15 7.959 -CM1 O44 FE O46 92.15 7.959 +CM1 O2 FE O36 77.75 5.0 +CM1 O2 FE O44 77.76 5.0 +CM1 O2 FE O46 124.25 5.0 +CM1 O36 FE O44 124.87 5.0 +CM1 O36 FE O46 77.59 5.0 +CM1 O44 FE O46 76.92 5.0 loop_ _chem_comp_tor.comp_id @@ -749,11 +749,11 @@ _chem_comp_chir.volume_sign CM1 chir_1 C12 N11 C15 C13 positive CM1 chir_2 C18 N17 C19 C39 positive CM1 chir_3 C22 O21 C25 C23 positive -CM1 chir_4 C27 O28 N29 C25 negative -CM1 chir_5 C30 N29 C37 C31 positive -CM1 chir_6 C45 O46 N43 C47 positive +CM1 chir_4 C27 O28 N29 C25 positive +CM1 chir_5 N29 C27 C30 H29 both +CM1 chir_6 C30 N29 C37 C31 positive CM1 chir_7 N43 O44 C45 C42 both -CM1 chir_8 N29 C27 C30 H29 both +CM1 chir_8 C45 O46 N43 C47 positive loop_ _chem_comp_plane_atom.comp_id @@ -831,8 +831,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CM1 acedrg 300 'dictionary generator' +CM1 acedrg 311 'dictionary generator' CM1 'acedrg_database' 12 'data source' CM1 rdkit 2019.09.1 'Chemoinformatics tool' -CM1 servalcat 0.4.88 'optimization tool' -CM1 metalCoord 0.1.47 'metal coordination analysis' +CM1 servalcat 0.4.93 'optimization tool' +CM1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CM2.cif b/c/CM2.cif index d896b8165e..0fb2a6d7ee 100644 --- a/c/CM2.cif +++ b/c/CM2.cif @@ -20,107 +20,107 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CM2 FE FE FE FE 4.00 54.517 106.502 36.207 -CM2 O2 O2 O OC -1 55.074 107.821 37.673 -CM2 C3 C3 C CR6 0 54.571 107.556 38.789 -CM2 C4 C4 C CR16 0 55.367 106.824 39.726 -CM2 C5 C5 C CR16 0 54.855 106.514 40.967 -CM2 C6 C6 C CR16 0 53.583 106.912 41.304 -CM2 C7 C7 C CR16 0 52.805 107.628 40.403 -CM2 C8 C8 C CR6 0 53.284 107.958 39.136 -CM2 C10 C10 C CH1 0 52.404 108.741 38.185 -CM2 N11 N11 N N31 0 51.213 108.035 37.722 -CM2 C12 C12 C CH1 0 50.040 108.893 37.856 -CM2 C13 C13 C CH2 0 50.642 110.241 38.247 -CM2 O14 O14 O O2 0 51.903 109.918 38.825 -CM2 C15 C15 C C 0 49.210 108.959 36.584 -CM2 O16 O16 O O 0 47.994 109.147 36.693 -CM2 N17 N17 N NH1 0 49.846 108.852 35.397 -CM2 C18 C18 C CH1 0 49.222 109.069 34.093 -CM2 C19 C19 C C 0 48.345 107.882 33.693 -CM2 O20 O20 O O 0 47.431 107.989 32.922 -CM2 O21 O21 O O 0 48.721 106.745 34.287 -CM2 C22 C22 C CH2 0 47.966 105.518 34.069 -CM2 C25 C25 C CH2 0 48.121 104.645 35.294 -CM2 C27 C27 C C 0 49.356 103.767 35.295 -CM2 O28 O28 O O 0 49.243 102.556 35.045 -CM2 N29 N29 N NH1 0 50.538 104.364 35.572 -CM2 C30 C30 C CH1 0 51.816 103.664 35.612 -CM2 C31 C31 C CH2 0 52.383 103.517 34.187 -CM2 C32 C32 C CH2 0 53.450 102.420 33.990 -CM2 C33 C33 C CH2 0 54.797 102.629 34.685 -CM2 C34 C34 C CH2 0 54.720 102.721 36.217 -CM2 N35 N35 N NH0 0 54.098 103.969 36.666 -CM2 O36 O36 O OC -1 55.007 104.764 37.163 -CM2 C37 C37 C C 0 52.810 104.377 36.550 -CM2 O38 O38 O O 0 52.398 105.333 37.211 -CM2 C39 C39 C CH2 0 50.224 109.450 32.978 -CM2 C40 C40 C CH2 0 51.307 108.389 32.617 -CM2 C41 C41 C CH2 0 52.697 108.909 32.229 -CM2 C42 C42 C CH2 0 53.595 109.347 33.395 -CM2 N43 N43 N N30 0 54.184 108.193 34.109 -CM2 O44 O44 O OC -1 53.533 107.786 35.084 -CM2 C45 C45 C CH1 0 55.654 108.040 34.174 -CM2 O46 O46 O OC -1 56.012 106.999 35.081 -CM2 C47 C47 C C1 0 56.300 107.714 32.836 -CM2 C48 C48 C C1 0 57.573 107.839 32.441 -CM2 C49 C49 C CH2 0 58.793 108.326 33.196 -CM2 C50 C50 C CH2 0 59.490 107.272 34.078 -CM2 C51 C51 C CH2 0 59.520 107.530 35.595 -CM2 C52 C52 C CH2 0 59.953 106.365 36.487 -CM2 C53 C53 C CH2 0 58.847 105.420 36.960 -CM2 C54 C54 C CH2 0 59.321 104.259 37.828 -CM2 C55 C55 C C 0 58.219 103.310 38.265 -CM2 O56 O56 O O 0 57.501 103.643 39.231 -CM2 O57 O57 O OC -1 58.079 102.238 37.640 -CM2 H4 H4 H H 0 56.237 106.553 39.487 -CM2 H5 H5 H H 0 55.379 106.028 41.584 -CM2 H6 H6 H H 0 53.235 106.699 42.155 -CM2 H7 H7 H H 0 51.935 107.892 40.652 -CM2 H10 H10 H H 0 52.923 109.006 37.389 -CM2 H11 H11 H H 0 51.111 107.247 38.080 -CM2 H12 H12 H H 0 49.481 108.554 38.588 -CM2 H131 H131 H H 0 50.071 110.702 38.907 -CM2 H132 H132 H H 0 50.761 110.822 37.456 -CM2 H17 H17 H H 0 50.684 108.630 35.423 -CM2 H18 H18 H H 0 48.621 109.859 34.166 -CM2 H221 H221 H H 0 48.312 105.040 33.285 -CM2 H222 H222 H H 0 47.012 105.701 33.934 -CM2 H251 H251 H H 0 47.332 104.073 35.377 -CM2 H252 H252 H H 0 48.142 105.215 36.089 -CM2 H29 H29 H H 0 50.537 105.225 35.735 -CM2 H30 H30 H H 0 51.655 102.754 35.984 -CM2 H311 H311 H H 0 52.773 104.376 33.919 -CM2 H312 H312 H H 0 51.642 103.330 33.574 -CM2 H321 H321 H H 0 53.613 102.330 33.025 -CM2 H322 H322 H H 0 53.071 101.565 34.294 -CM2 H331 H331 H H 0 55.203 103.456 34.345 -CM2 H332 H332 H H 0 55.393 101.885 34.449 -CM2 H341 H341 H H 0 55.616 102.656 36.574 -CM2 H342 H342 H H 0 54.213 101.970 36.554 -CM2 H391 H391 H H 0 50.674 110.279 33.245 -CM2 H392 H392 H H 0 49.714 109.647 32.165 -CM2 H401 H401 H H 0 50.962 107.858 31.867 -CM2 H402 H402 H H 0 51.407 107.769 33.374 -CM2 H411 H411 H H 0 52.593 109.671 31.618 -CM2 H412 H412 H H 0 53.164 108.202 31.733 -CM2 H421 H421 H H 0 53.067 109.882 34.027 -CM2 H422 H422 H H 0 54.309 109.921 33.041 -CM2 H45 H45 H H 0 56.047 108.869 34.522 -CM2 H47 H47 H H 0 55.708 107.369 32.184 -CM2 H48 H48 H H 0 57.742 107.582 31.543 -CM2 H491 H491 H H 0 58.534 109.095 33.750 -CM2 H492 H492 H H 0 59.444 108.665 32.545 -CM2 H501 H501 H H 0 60.418 107.186 33.769 -CM2 H502 H502 H H 0 59.060 106.402 33.923 -CM2 H511 H511 H H 0 58.625 107.825 35.877 -CM2 H512 H512 H H 0 60.129 108.282 35.762 -CM2 H521 H521 H H 0 60.397 106.739 37.280 -CM2 H522 H522 H H 0 60.629 105.836 36.006 -CM2 H531 H531 H H 0 58.388 105.059 36.170 -CM2 H532 H532 H H 0 58.187 105.944 37.465 -CM2 H541 H541 H H 0 59.756 104.619 38.631 -CM2 H542 H542 H H 0 59.995 103.745 37.333 +CM2 FE FE FE FE 4.00 54.781 105.572 35.960 +CM2 O2 O2 O OC -1 54.226 103.826 36.987 +CM2 C3 C3 C CR6 0 55.087 103.496 37.837 +CM2 C4 C4 C CR16 0 56.153 102.632 37.430 +CM2 C5 C5 C CR16 0 57.114 102.252 38.341 +CM2 C6 C6 C CR16 0 57.048 102.704 39.637 +CM2 C7 C7 C CR16 0 56.016 103.543 40.040 +CM2 C8 C8 C CR6 0 55.025 103.954 39.151 +CM2 C10 C10 C CH1 0 53.945 104.869 39.691 +CM2 N11 N11 N N31 0 53.228 105.689 38.721 +CM2 C12 C12 C CH1 0 51.947 106.081 39.305 +CM2 C13 C13 C CH2 0 51.732 104.978 40.360 +CM2 O14 O14 O O2 0 52.872 104.117 40.259 +CM2 C15 C15 C C 0 51.971 107.518 39.819 +CM2 O16 O16 O O 0 51.269 107.852 40.780 +CM2 N17 N17 N NH1 0 52.797 108.377 39.178 +CM2 C18 C18 C CH1 0 53.112 109.733 39.623 +CM2 C19 C19 C C 0 51.962 110.686 39.291 +CM2 O20 O20 O O 0 51.509 111.450 40.098 +CM2 O21 O21 O O 0 51.547 110.556 38.026 +CM2 C22 C22 C CH2 0 50.438 111.349 37.509 +CM2 C25 C25 C CH2 0 49.307 110.370 37.280 +CM2 C27 C27 C C 0 49.422 109.419 36.101 +CM2 O28 O28 O O 0 48.443 109.303 35.345 +CM2 N29 N29 N NH1 0 50.577 108.735 35.913 +CM2 C30 C30 C CH1 0 50.721 107.630 34.973 +CM2 C31 C31 C CH2 0 50.882 108.090 33.512 +CM2 C32 C32 C CH2 0 50.518 107.037 32.441 +CM2 C33 C33 C CH2 0 51.376 105.772 32.380 +CM2 C34 C34 C CH2 0 51.360 104.905 33.657 +CM2 N35 N35 N NH0 0 52.083 105.511 34.780 +CM2 O36 O36 O OC -1 52.985 104.675 35.227 +CM2 C37 C37 C C 0 51.905 106.723 35.362 +CM2 O38 O38 O O 0 52.711 107.146 36.192 +CM2 C39 C39 C CH2 0 54.496 110.242 39.152 +CM2 C40 C40 C CH2 0 54.707 110.394 37.617 +CM2 C41 C41 C CH2 0 56.143 110.435 37.084 +CM2 C42 C42 C CH2 0 56.901 109.100 37.089 +CM2 N43 N43 N N30 0 56.248 108.033 36.292 +CM2 O44 O44 O OC -1 55.595 107.197 36.938 +CM2 C45 C45 C CH1 0 56.860 107.561 35.034 +CM2 O46 O46 O OC -1 56.438 106.214 34.831 +CM2 C47 C47 C C1 0 56.534 108.493 33.870 +CM2 C48 C48 C C1 0 55.877 108.349 32.710 +CM2 C49 C49 C CH2 0 55.165 107.174 32.079 +CM2 C50 C50 C CH2 0 56.073 106.128 31.404 +CM2 C51 C51 C CH2 0 55.470 105.299 30.251 +CM2 C52 C52 C CH2 0 54.521 104.153 30.612 +CM2 C53 C53 C CH2 0 55.142 102.816 31.027 +CM2 C54 C54 C CH2 0 54.321 101.979 32.010 +CM2 C55 C55 C C 0 53.057 101.352 31.446 +CM2 O56 O56 O O 0 51.977 101.960 31.597 +CM2 O57 O57 O OC -1 53.154 100.255 30.857 +CM2 H4 H4 H H 0 56.191 102.326 36.540 +CM2 H5 H5 H H 0 57.817 101.681 38.073 +CM2 H6 H6 H H 0 57.707 102.443 40.260 +CM2 H7 H7 H H 0 55.990 103.842 40.933 +CM2 H10 H10 H H 0 54.335 105.469 40.375 +CM2 H11 H11 H H 0 53.132 105.311 37.947 +CM2 H12 H12 H H 0 51.255 106.009 38.614 +CM2 H131 H131 H H 0 50.906 104.471 40.170 +CM2 H132 H132 H H 0 51.674 105.358 41.269 +CM2 H17 H17 H H 0 53.150 108.095 38.438 +CM2 H18 H18 H H 0 53.192 109.720 40.614 +CM2 H221 H221 H H 0 50.684 111.761 36.654 +CM2 H222 H222 H H 0 50.143 112.047 38.129 +CM2 H251 H251 H H 0 48.477 110.879 37.181 +CM2 H252 H252 H H 0 49.195 109.834 38.091 +CM2 H29 H29 H H 0 51.279 108.961 36.380 +CM2 H30 H30 H H 0 49.891 107.082 35.039 +CM2 H311 H311 H H 0 51.813 108.365 33.369 +CM2 H312 H312 H H 0 50.318 108.878 33.370 +CM2 H321 H321 H H 0 50.558 107.477 31.564 +CM2 H322 H322 H H 0 49.582 106.771 32.581 +CM2 H331 H331 H H 0 52.305 106.030 32.195 +CM2 H332 H332 H H 0 51.068 105.219 31.629 +CM2 H341 H341 H H 0 51.752 104.048 33.445 +CM2 H342 H342 H H 0 50.442 104.749 33.917 +CM2 H391 H391 H H 0 55.177 109.628 39.500 +CM2 H392 H392 H H 0 54.657 111.115 39.566 +CM2 H401 H401 H H 0 54.261 111.225 37.342 +CM2 H402 H402 H H 0 54.231 109.664 37.165 +CM2 H411 H411 H H 0 56.657 111.081 37.615 +CM2 H412 H412 H H 0 56.121 110.770 36.161 +CM2 H421 H421 H H 0 56.985 108.794 38.018 +CM2 H422 H422 H H 0 57.807 109.258 36.746 +CM2 H45 H45 H H 0 57.834 107.530 35.143 +CM2 H47 H47 H H 0 56.873 109.368 33.996 +CM2 H48 H48 H H 0 55.852 109.136 32.179 +CM2 H491 H491 H H 0 54.529 107.520 31.414 +CM2 H492 H492 H H 0 54.632 106.725 32.769 +CM2 H501 H501 H H 0 56.388 105.507 32.098 +CM2 H502 H502 H H 0 56.869 106.589 31.058 +CM2 H511 H511 H H 0 56.213 104.928 29.726 +CM2 H512 H512 H H 0 54.988 105.913 29.655 +CM2 H521 H521 H H 0 53.944 103.986 29.835 +CM2 H522 H522 H H 0 53.932 104.461 31.335 +CM2 H531 H531 H H 0 56.023 102.989 31.426 +CM2 H532 H532 H H 0 55.295 102.285 30.216 +CM2 H541 H541 H H 0 54.070 102.542 32.774 +CM2 H542 H542 H H 0 54.890 101.260 32.357 loop_ _chem_comp_tree.comp_id @@ -351,10 +351,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CM2 FE O2 SING n 2.03 0.07 2.03 0.07 -CM2 FE O36 SING n 2.03 0.07 2.03 0.07 -CM2 FE O44 SING n 2.03 0.07 2.03 0.07 -CM2 FE O46 SING n 1.99 0.1 1.99 0.1 +CM2 FE O2 SINGLE n 2.02 0.1 2.02 0.1 +CM2 FE O36 SINGLE n 2.02 0.1 2.02 0.1 +CM2 FE O44 SINGLE n 2.02 0.1 2.02 0.1 +CM2 FE O46 SINGLE n 2.02 0.1 2.02 0.1 CM2 O2 C3 SINGLE n 1.249 0.0200 1.249 0.0200 CM2 C3 C4 DOUBLE y 1.438 0.0186 1.438 0.0186 CM2 C3 C8 SINGLE y 1.389 0.0100 1.389 0.0100 @@ -657,12 +657,12 @@ CM2 H541 C54 H542 107.541 1.92 CM2 C54 C55 O56 118.251 3.00 CM2 C54 C55 O57 118.251 3.00 CM2 O56 C55 O57 123.498 1.82 -CM2 O36 FE O2 90.0 5.746 -CM2 O36 FE O44 168.663 7.281 -CM2 O36 FE O46 92.15 7.959 -CM2 O2 FE O44 90.0 5.746 -CM2 O2 FE O46 92.15 7.959 -CM2 O44 FE O46 92.15 7.959 +CM2 O2 FE O36 65.86 5.0 +CM2 O2 FE O44 130.26 5.0 +CM2 O2 FE O46 136.32 5.0 +CM2 O36 FE O44 142.8 5.0 +CM2 O36 FE O46 130.26 5.0 +CM2 O44 FE O46 65.86 5.0 loop_ _chem_comp_tor.comp_id @@ -728,12 +728,12 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CM2 chir_1 C10 O14 N11 C8 positive -CM2 chir_2 C12 N11 C15 C13 positive -CM2 chir_3 C18 N17 C19 C39 positive -CM2 chir_4 C30 N29 C37 C31 positive -CM2 chir_5 C45 O46 N43 C47 positive +CM2 chir_2 N11 C10 C12 H11 both +CM2 chir_3 C12 N11 C15 C13 positive +CM2 chir_4 C18 N17 C19 C39 positive +CM2 chir_5 C30 N29 C37 C31 positive CM2 chir_6 N43 O44 C45 C42 both -CM2 chir_7 N11 C10 C12 H11 both +CM2 chir_7 C45 O46 N43 C47 positive loop_ _chem_comp_plane_atom.comp_id @@ -815,8 +815,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CM2 acedrg 300 'dictionary generator' +CM2 acedrg 311 'dictionary generator' CM2 'acedrg_database' 12 'data source' CM2 rdkit 2019.09.1 'Chemoinformatics tool' -CM2 servalcat 0.4.88 'optimization tool' -CM2 metalCoord 0.1.47 'metal coordination analysis' +CM2 servalcat 0.4.93 'optimization tool' +CM2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CMH.cif b/c/CMH.cif index d34134976f..f3b4b6dcd9 100644 --- a/c/CMH.cif +++ b/c/CMH.cif @@ -20,24 +20,24 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CMH HG HG HG HG 2.00 7.412 -31.092 -28.971 -CMH N N N NT3 1 9.026 -28.225 -30.028 -CMH CA CA C CH1 0 9.194 -27.836 -28.598 -CMH C C C C 0 7.826 -27.800 -27.886 -CMH O O O O 0 6.960 -28.633 -28.244 -CMH OXT OXT O OC -1 7.677 -26.936 -26.994 -CMH CB CB C CH2 0 10.190 -28.754 -27.882 -CMH SG SG S S1 -1 9.704 -30.496 -27.877 -CMH CM CM C CH3 -1 5.621 -31.476 -29.959 -CMH H H H H 0 9.817 -28.183 -30.461 -CMH H2 H2 H H 0 8.451 -27.658 -30.429 -CMH H3 H3 H H 0 8.697 -29.061 -30.094 -CMH HA HA H H 0 9.577 -26.923 -28.576 -CMH HB2 HB2 H H 0 10.292 -28.457 -26.961 -CMH HB3 HB3 H H 0 11.060 -28.676 -28.311 -CMH HM1 HM1 H H 0 4.892 -31.290 -29.388 -CMH HM2 HM2 H H 0 5.597 -32.386 -30.214 -CMH HM3 HM3 H H 0 5.565 -30.933 -30.730 +CMH HG HG HG HG 2.00 1.568 0.209 0.938 +CMH N N N NT3 1 -1.668 -0.987 1.030 +CMH CA CA C CH1 0 -2.480 0.132 0.473 +CMH C C C C 0 -3.785 -0.418 -0.135 +CMH O O O O 0 -3.696 -1.414 -0.891 +CMH OXT OXT O OC -1 -4.846 0.171 0.171 +CMH CB CB C CH2 0 -1.682 0.942 -0.550 +CMH SG SG S S1 -1 -0.301 1.814 0.219 +CMH CM CM C CH3 -1 3.017 -1.148 1.552 +CMH H H H H 0 -0.927 -0.669 1.436 +CMH H2 H2 H H 0 -1.430 -1.561 0.375 +CMH H3 H3 H H 0 -2.154 -1.437 1.642 +CMH HA HA H H 0 -2.713 0.741 1.220 +CMH HB2 HB2 H H 0 -2.267 1.592 -0.975 +CMH HB3 HB3 H H 0 -1.335 0.345 -1.235 +CMH HM1 HM1 H H 0 2.596 -1.919 1.900 +CMH HM2 HM2 H H 0 3.551 -0.752 2.223 +CMH HM3 HM3 H H 0 3.560 -1.390 0.818 loop_ _chem_comp_acedrg.comp_id @@ -71,8 +71,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CMH SG HG SING n 2.54 0.13 2.54 0.13 -CMH CM HG SING n 2.08 0.06 2.08 0.06 +CMH SG HG SINGLE n 2.54 0.13 2.54 0.13 +CMH CM HG SINGLE n 2.08 0.06 2.08 0.06 CMH N CA SINGLE n 1.487 0.0100 1.487 0.0100 CMH CA C SINGLE n 1.538 0.0113 1.538 0.0113 CMH CA CB SINGLE n 1.520 0.0170 1.520 0.0170 @@ -148,7 +148,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -CMH chir_1 CA N CB C positive +CMH chir_1 CA N CB C negative loop_ _chem_comp_plane_atom.comp_id @@ -165,8 +165,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CMH acedrg 300 'dictionary generator' +CMH acedrg 311 'dictionary generator' CMH 'acedrg_database' 12 'data source' CMH rdkit 2019.09.1 'Chemoinformatics tool' -CMH servalcat 0.4.88 'optimization tool' -CMH metalCoord 0.1.47 'metal coordination analysis' +CMH servalcat 0.4.93 'optimization tool' +CMH metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CN1.cif b/c/CN1.cif index 8211072c5e..6551dd0664 100644 --- a/c/CN1.cif +++ b/c/CN1.cif @@ -20,30 +20,30 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CN1 FE1 FE1 FE FE 6.00 16.701 -32.863 -12.768 -CN1 FE2 FE2 FE FE 4.00 14.629 -34.873 -15.745 -CN1 FE3 FE3 FE FE 6.00 13.381 -33.187 -13.074 -CN1 O3A O3A O O -1 12.088 -31.622 -13.276 -CN1 O3B O3B O O -1 12.789 -33.429 -11.137 -CN1 O3U O3U O O -1 12.207 -34.312 -14.261 -CN1 O23 O23 O O -1 13.223 -33.570 -15.044 -CN1 O13 O13 O O -2 14.915 -31.877 -12.772 -CN1 O12 O12 O O -1 16.647 -32.963 -14.805 -CN1 O1A O1A O O -1 17.686 -31.080 -12.882 -CN1 O1B O1B O O -1 18.487 -33.849 -12.766 -CN1 O1U O1U O O -1 16.753 -32.762 -10.731 -CN1 O2A O2A O O -1 14.393 -34.117 -17.625 -CN1 O2B O2B O O -1 13.172 -36.253 -16.116 -CN1 O2U O2U O O -1 16.039 -36.171 -16.444 -CN1 H3A H3A H H 0 11.276 -31.921 -13.314 -CN1 H3B H3B H H 0 11.928 -33.515 -11.107 -CN1 H12 H12 H H 0 15.875 -32.689 -15.087 -CN1 H1A H1A H H 0 17.111 -30.437 -12.964 -CN1 H1B H1B H H 0 18.345 -34.702 -12.726 -CN1 H1U H1U H H 0 15.944 -32.750 -10.422 -CN1 H2A H2A H H 0 13.549 -34.070 -17.814 -CN1 H2B H2B H H 0 12.489 -35.862 -16.478 -CN1 H2U H2U H H 0 15.649 -36.844 -16.825 +CN1 FE1 FE1 FE FE 6.00 16.636 -32.580 -12.424 +CN1 FE2 FE2 FE FE 4.00 14.173 -34.525 -15.988 +CN1 FE3 FE3 FE FE 6.00 13.497 -33.280 -13.589 +CN1 O3A O3A O O -1 12.478 -31.889 -12.945 +CN1 O3B O3B O O -1 14.205 -34.401 -11.999 +CN1 O3U O3U O O -1 12.392 -34.381 -14.070 +CN1 O23 O23 O O -1 13.014 -33.550 -15.145 +CN1 O13 O13 O O -2 15.378 -32.513 -14.080 +CN1 O12 O12 O O -1 17.411 -34.336 -13.200 +CN1 O1A O1A O O -1 17.944 -31.369 -12.879 +CN1 O1B O1B O O -1 17.276 -33.232 -10.563 +CN1 O1U O1U O O -1 15.273 -31.364 -11.436 +CN1 O2A O2A O O -1 15.216 -33.520 -16.936 +CN1 O2B O2B O O -1 13.336 -35.619 -17.035 +CN1 O2U O2U O O -1 15.110 -35.435 -14.852 +CN1 H3A H3A H H 0 11.639 -32.100 -12.990 +CN1 H3B H3B H H 0 13.539 -34.668 -11.514 +CN1 H12 H12 H H 0 16.964 -35.011 -12.891 +CN1 H1A H1A H H 0 17.577 -30.613 -13.089 +CN1 H1B H1B H H 0 16.604 -33.560 -10.125 +CN1 H1U H1U H H 0 14.575 -31.828 -11.215 +CN1 H2A H2A H H 0 14.739 -33.004 -17.441 +CN1 H2B H2B H H 0 12.482 -35.528 -16.924 +CN1 H2U H2U H H 0 14.587 -35.952 -14.395 loop_ _chem_comp_tree.comp_id @@ -113,20 +113,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CN1 FE1 O13 SING n 2.04 0.08 2.04 0.08 -CN1 FE1 O12 SING n 2.04 0.08 2.04 0.08 -CN1 FE1 O1A SING n 2.04 0.08 2.04 0.08 -CN1 FE1 O1B SING n 2.04 0.08 2.04 0.08 -CN1 FE1 O1U SING n 2.04 0.08 2.04 0.08 -CN1 FE2 O23 SING n 2.04 0.08 2.04 0.08 -CN1 FE2 O2A SING n 2.04 0.08 2.04 0.08 -CN1 FE2 O2B SING n 2.04 0.08 2.04 0.08 -CN1 FE2 O2U SING n 2.04 0.08 2.04 0.08 -CN1 FE3 O3A SING n 2.04 0.08 2.04 0.08 -CN1 FE3 O3B SING n 2.04 0.08 2.04 0.08 -CN1 FE3 O3U SING n 2.04 0.08 2.04 0.08 -CN1 FE3 O23 SING n 2.04 0.08 2.04 0.08 -CN1 FE3 O13 SING n 2.04 0.08 2.04 0.08 +CN1 FE1 O13 SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE1 O12 SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE1 O1A SINGLE n 1.84 0.04 1.84 0.04 +CN1 FE1 O1B SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE1 O1U SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE2 O23 SINGLE n 1.73 0.06 1.73 0.06 +CN1 FE2 O2A SINGLE n 1.73 0.06 1.73 0.06 +CN1 FE2 O2B SINGLE n 1.73 0.06 1.73 0.06 +CN1 FE2 O2U SINGLE n 1.73 0.06 1.73 0.06 +CN1 FE3 O3A SINGLE n 1.84 0.04 1.84 0.04 +CN1 FE3 O3B SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE3 O3U SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE3 O23 SINGLE n 2.07 0.15 2.07 0.15 +CN1 FE3 O13 SINGLE n 2.07 0.15 2.07 0.15 CN1 O3U O23 SINGLE n 1.477 0.0200 1.477 0.0200 CN1 O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 CN1 O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 @@ -145,52 +145,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CN1 FE1 O13 FE3 109.47 5.0 CN1 FE1 O12 H12 109.47 5.0 CN1 FE1 O1A H1A 109.47 5.0 CN1 FE1 O1B H1B 109.47 5.0 CN1 FE1 O1U H1U 109.47 5.0 +CN1 FE2 O23 FE3 109.47 5.0 CN1 FE2 O23 O3U 109.47 5.0 CN1 FE2 O2A H2A 109.47 5.0 CN1 FE2 O2B H2B 109.47 5.0 CN1 FE2 O2U H2U 109.47 5.0 CN1 FE3 O3A H3A 109.47 5.0 CN1 FE3 O3B H3B 109.47 5.0 -CN1 FE3 O3U O23 109.47 5.0 -CN1 FE3 O23 O3U 109.47 5.0 -CN1 O13 FE1 O12 90.016 6.122 -CN1 O13 FE1 O1A 90.016 6.122 -CN1 O13 FE1 O1B 180.0 10.177 -CN1 O13 FE1 O1U 90.016 6.122 -CN1 O12 FE1 O1A 90.016 6.122 -CN1 O12 FE1 O1B 90.016 6.122 -CN1 O12 FE1 O1U 180.0 10.177 -CN1 O1A FE1 O1B 90.016 6.122 -CN1 O1A FE1 O1U 90.016 6.122 -CN1 O1B FE1 O1U 90.016 6.122 -CN1 O2U FE2 O2A 90.016 6.122 -CN1 O2U FE2 O2B 90.016 6.122 -CN1 O2U FE2 O23 180.0 10.177 -CN1 O2A FE2 O2B 90.016 6.122 -CN1 O2A FE2 O23 90.016 6.122 -CN1 O2B FE2 O23 90.016 6.122 -CN1 O3A FE3 O3B 90.016 6.122 -CN1 O3A FE3 O3U 90.016 6.122 -CN1 O3A FE3 O23 90.016 6.122 -CN1 O3A FE3 O13 90.016 6.122 -CN1 O3B FE3 O3U 90.016 6.122 -CN1 O3B FE3 O23 180.0 10.177 -CN1 O3B FE3 O13 90.016 6.122 -CN1 O3U FE3 O23 90.016 6.122 -CN1 O3U FE3 O13 180.0 10.177 -CN1 O23 FE3 O13 90.016 6.122 +CN1 O13 FE1 O12 86.84 6.19 +CN1 O13 FE1 O1A 100.21 12.24 +CN1 O13 FE1 O1B 153.67 13.35 +CN1 O13 FE1 O1U 86.84 6.19 +CN1 O12 FE1 O1A 100.21 12.24 +CN1 O12 FE1 O1B 86.84 6.19 +CN1 O12 FE1 O1U 153.67 13.35 +CN1 O1A FE1 O1B 100.21 12.24 +CN1 O1A FE1 O1U 100.21 12.24 +CN1 O1B FE1 O1U 86.84 6.19 +CN1 O23 FE2 O2A 109.24 6.04 +CN1 O23 FE2 O2B 109.24 6.04 +CN1 O23 FE2 O2U 109.24 6.04 +CN1 O2A FE2 O2B 109.24 6.04 +CN1 O2A FE2 O2U 109.24 6.04 +CN1 O2B FE2 O2U 109.24 6.04 +CN1 O3A FE3 O3B 100.21 12.24 +CN1 O3A FE3 O3U 100.21 12.24 +CN1 O3A FE3 O23 100.21 12.24 +CN1 O3A FE3 O13 100.21 12.24 +CN1 O3B FE3 O3U 86.84 6.19 +CN1 O3B FE3 O23 153.67 13.35 +CN1 O3B FE3 O13 86.84 6.19 +CN1 O3U FE3 O23 86.84 6.19 +CN1 O3U FE3 O13 153.67 13.35 +CN1 O23 FE3 O13 86.84 6.19 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CN1 acedrg 300 'dictionary generator' +CN1 acedrg 311 'dictionary generator' CN1 'acedrg_database' 12 'data source' CN1 rdkit 2019.09.1 'Chemoinformatics tool' -CN1 servalcat 0.4.88 'optimization tool' -CN1 metalCoord 0.1.47 'metal coordination analysis' +CN1 servalcat 0.4.93 'optimization tool' +CN1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CNB.cif b/c/CNB.cif index ba6e47628c..58ee6fbfe3 100644 --- a/c/CNB.cif +++ b/c/CNB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CNB CNB "OXO-IRON CLUSTER 1" NON-POLYMER 19 11 . data_comp_CNB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,28 +20,28 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNB FE1 FE1 FE FE 6.00 12.996 51.222 -14.833 -CNB FE2 FE2 FE FE 7.00 10.173 51.554 -13.326 -CNB FE3 FE3 FE FE 7.00 12.978 53.499 -12.436 -CNB O3A O3A O O -1 12.904 55.509 -12.775 -CNB O3B O3B O O -1 14.976 53.638 -12.049 -CNB O3U O3U O O -1 12.574 53.816 -10.462 -CNB O23 O23 O O -2 10.980 53.359 -12.823 -CNB O13 O13 O O -2 13.383 53.180 -14.410 -CNB O12 O12 O O -2 11.037 51.681 -15.170 -CNB O1A O1A O O -1 13.415 51.564 -16.800 -CNB O1B O1B O O -1 12.611 49.264 -15.254 -CNB O2A O2A O O -1 8.510 52.496 -14.040 -CNB O2B O2B O O -1 9.309 51.426 -11.482 -CNB O2U O2U O O -1 9.367 49.748 -13.829 -CNB H3A H3A H H 0 12.077 55.763 -12.821 -CNB H3B H3B H H 0 15.094 53.928 -11.242 -CNB H3U H3U H H 0 11.716 53.836 -10.343 -CNB H1A H1A H H 0 12.675 51.638 -17.244 -CNB H1B H1B H H 0 11.754 49.138 -15.283 -CNB H2A H2A H H 0 7.802 52.093 -13.746 -CNB H2B H2B H H 0 8.455 51.318 -11.571 -CNB H2U H2U H H 0 8.503 49.799 -13.796 +CNB FE1 FE1 FE FE 6.00 13.009 51.187 -14.941 +CNB FE2 FE2 FE FE 7.00 10.229 51.484 -13.130 +CNB FE3 FE3 FE FE 7.00 12.923 53.283 -12.353 +CNB O3A O3A O O -1 13.041 55.314 -12.504 +CNB O3B O3B O O -1 14.917 53.197 -11.932 +CNB O3U O3U O O -1 12.510 53.454 -10.363 +CNB O23 O23 O O -2 10.929 53.367 -12.774 +CNB O13 O13 O O -2 13.336 53.110 -14.343 +CNB O12 O12 O O -2 11.003 51.552 -15.016 +CNB O1A O1A O O -1 13.187 51.762 -16.890 +CNB O1B O1B O O -1 12.683 49.264 -15.538 +CNB O2A O2A O O -1 8.476 52.266 -13.822 +CNB O2B O2B O O -1 9.454 51.416 -11.244 +CNB O2U O2U O O -1 9.529 49.601 -13.485 +CNB H3A H3A H H 0 12.243 55.647 -12.542 +CNB H3B H3B H H 0 15.028 53.025 -11.090 +CNB H3U H3U H H 0 11.652 53.467 -10.246 +CNB H1A H1A H H 0 12.399 51.862 -17.235 +CNB H1B H1B H H 0 11.831 49.118 -15.588 +CNB H2A H2A H H 0 7.810 51.837 -13.471 +CNB H2B H2B H H 0 8.607 51.245 -11.286 +CNB H2U H2U H H 0 8.666 49.596 -13.415 loop_ _chem_comp_tree.comp_id @@ -108,20 +107,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNB FE1 O13 SING n 2.04 0.08 2.04 0.08 -CNB FE1 O12 SING n 2.04 0.08 2.04 0.08 -CNB FE1 O1A SING n 2.04 0.08 2.04 0.08 -CNB FE1 O1B SING n 2.04 0.08 2.04 0.08 -CNB FE2 O23 SING n 2.04 0.08 2.04 0.08 -CNB FE2 O12 SING n 2.04 0.08 2.04 0.08 -CNB FE2 O2A SING n 2.04 0.08 2.04 0.08 -CNB FE2 O2B SING n 2.04 0.08 2.04 0.08 -CNB FE2 O2U SING n 2.04 0.08 2.04 0.08 -CNB FE3 O3A SING n 2.04 0.08 2.04 0.08 -CNB FE3 O3B SING n 2.04 0.08 2.04 0.08 -CNB FE3 O3U SING n 2.04 0.08 2.04 0.08 -CNB FE3 O23 SING n 2.04 0.08 2.04 0.08 -CNB FE3 O13 SING n 2.04 0.08 2.04 0.08 +CNB FE1 O13 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE1 O12 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE1 O1A SINGLE n 2.04 0.08 2.04 0.08 +CNB FE1 O1B SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O23 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O12 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O2A SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O2B SINGLE n 2.04 0.08 2.04 0.08 +CNB FE2 O2U SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O3A SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O3B SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O3U SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O23 SINGLE n 2.04 0.08 2.04 0.08 +CNB FE3 O13 SINGLE n 2.04 0.08 2.04 0.08 CNB O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 CNB O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 CNB O3U H3U SINGLE n 0.972 0.0180 0.866 0.0200 @@ -138,54 +137,51 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CNB FE1 O13 FE3 109.47 5.0 +CNB FE1 O12 FE2 109.47 5.0 CNB FE1 O1A H1A 109.47 5.0 CNB FE1 O1B H1B 109.47 5.0 +CNB FE2 O23 FE3 109.47 5.0 CNB FE2 O2A H2A 109.47 5.0 CNB FE2 O2B H2B 109.47 5.0 CNB FE2 O2U H2U 109.47 5.0 CNB FE3 O3A H3A 109.47 5.0 CNB FE3 O3B H3B 109.47 5.0 CNB FE3 O3U H3U 109.47 5.0 -CNB O1A FE1 O1B 90.016 6.122 -CNB O1A FE1 O12 90.016 6.122 -CNB O1A FE1 O13 90.016 6.122 -CNB O1B FE1 O12 90.016 6.122 -CNB O1B FE1 O13 180.0 10.177 -CNB O12 FE1 O13 90.016 6.122 -CNB O2U FE2 O12 90.016 6.122 -CNB O2U FE2 O2A 90.016 6.122 -CNB O2U FE2 O2B 90.016 6.122 -CNB O2U FE2 O23 180.0 10.177 -CNB O12 FE2 O2A 90.016 6.122 -CNB O12 FE2 O2B 180.0 10.177 -CNB O12 FE2 O23 90.016 6.122 -CNB O2A FE2 O2B 90.016 6.122 -CNB O2A FE2 O23 90.016 6.122 -CNB O2B FE2 O23 90.016 6.122 -CNB O3A FE3 O3B 90.016 6.122 -CNB O3A FE3 O3U 90.016 6.122 -CNB O3A FE3 O23 90.016 6.122 -CNB O3A FE3 O13 90.016 6.122 -CNB O3B FE3 O3U 90.016 6.122 -CNB O3B FE3 O23 180.0 10.177 -CNB O3B FE3 O13 90.016 6.122 -CNB O3U FE3 O23 90.016 6.122 -CNB O3U FE3 O13 180.0 10.177 -CNB O23 FE3 O13 90.016 6.122 +CNB O1A FE1 O1B 90.02 6.12 +CNB O1A FE1 O12 90.02 6.12 +CNB O1A FE1 O13 90.02 6.12 +CNB O1B FE1 O12 90.02 6.12 +CNB O1B FE1 O13 180.0 10.18 +CNB O12 FE1 O13 90.02 6.12 +CNB O2U FE2 O12 90.02 6.12 +CNB O2U FE2 O2A 90.02 6.12 +CNB O2U FE2 O2B 90.02 6.12 +CNB O2U FE2 O23 180.0 10.18 +CNB O12 FE2 O2A 90.02 6.12 +CNB O12 FE2 O2B 180.0 10.18 +CNB O12 FE2 O23 90.02 6.12 +CNB O2A FE2 O2B 90.02 6.12 +CNB O2A FE2 O23 90.02 6.12 +CNB O2B FE2 O23 90.02 6.12 +CNB O3A FE3 O3B 90.02 6.12 +CNB O3A FE3 O3U 90.02 6.12 +CNB O3A FE3 O23 90.02 6.12 +CNB O3A FE3 O13 90.02 6.12 +CNB O3B FE3 O3U 90.02 6.12 +CNB O3B FE3 O23 180.0 10.18 +CNB O3B FE3 O13 90.02 6.12 +CNB O3U FE3 O23 90.02 6.12 +CNB O3U FE3 O13 180.0 10.18 +CNB O23 FE3 O13 90.02 6.12 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CNB acedrg 290 "dictionary generator" -CNB acedrg_database 12 "data source" -CNB rdkit 2019.09.1 "Chemoinformatics tool" -CNB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CNB servalcat 0.4.62 'optimization tool' +CNB acedrg 311 'dictionary generator' +CNB 'acedrg_database' 12 'data source' +CNB rdkit 2019.09.1 'Chemoinformatics tool' +CNB servalcat 0.4.93 'optimization tool' +CNB metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CNC.cif b/c/CNC.cif index 57080c6323..13c711ea87 100644 --- a/c/CNC.cif +++ b/c/CNC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CNC CNC CYANOCOBALAMIN NON-POLYMER 180 92 . data_comp_CNC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,187 +20,187 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNC CO CO CO CO 2.00 6.508 36.236 85.706 -CNC N21 N21 N NRD5 0 7.787 34.909 85.289 -CNC N22 N22 N NRD5 0 7.640 37.609 85.032 -CNC N23 N23 N NRD5 0 5.221 37.459 86.366 -CNC N24 N24 N NRD5 -1 5.447 34.739 86.180 -CNC C1 C1 C CT 0 7.726 33.797 86.267 -CNC C20 C20 C CH3 0 7.959 34.492 87.621 -CNC C2 C2 C CT 0 8.923 32.862 85.645 -CNC C25 C25 C CH3 0 9.544 31.964 86.739 -CNC C26 C26 C CH2 0 8.475 31.916 84.461 -CNC C27 C27 C C 0 9.503 31.006 83.793 -CNC O28 O28 O O 0 10.147 31.419 82.821 -CNC N29 N29 N NH2 0 9.658 29.759 84.235 -CNC C3 C3 C CH1 0 9.904 33.943 85.025 -CNC C30 C30 C CH2 0 11.132 34.524 85.795 -CNC C31 C31 C CH2 0 12.493 33.852 85.557 -CNC C32 C32 C C 0 13.517 34.171 86.630 -CNC O34 O34 O O 0 14.220 35.182 86.522 -CNC N33 N33 N NH2 0 13.628 33.346 87.665 -CNC C4 C4 C CR5 0 8.917 35.049 84.666 -CNC C5 C5 C C 0 9.032 36.111 83.809 -CNC C35 C35 C CH3 0 9.285 35.864 82.327 -CNC C6 C6 C CR5 0 8.773 37.386 84.286 -CNC C7 C7 C CT 0 9.613 38.674 84.153 -CNC C36 C36 C CH3 0 11.123 38.340 84.216 -CNC C37 C37 C CH2 0 9.326 39.495 82.834 -CNC C38 C38 C C 0 8.023 39.271 82.082 -CNC O39 O39 O O 0 6.951 39.552 82.628 -CNC N40 N40 N NH2 0 8.058 38.801 80.834 -CNC C8 C8 C CH1 0 9.070 39.469 85.402 -CNC C41 C41 C CH2 0 9.818 39.391 86.765 -CNC C42 C42 C CH2 0 9.615 40.544 87.761 -CNC C43 C43 C C 0 10.789 40.718 88.707 -CNC O44 O44 O O 0 10.874 40.003 89.711 -CNC N45 N45 N NH2 0 11.710 41.632 88.420 -CNC C9 C9 C CR5 0 7.691 38.845 85.563 -CNC C10 C10 C C1 0 6.601 39.417 86.207 -CNC C11 C11 C CR5 0 5.464 38.756 86.698 -CNC C12 C12 C CT 0 4.388 39.345 87.616 -CNC C46 C46 C CH3 0 3.453 40.254 86.788 -CNC C47 C47 C CH3 0 5.013 40.201 88.746 -CNC C13 C13 C CH1 0 3.651 38.044 88.067 -CNC C48 C48 C CH2 0 3.780 37.425 89.490 -CNC C49 C49 C CH2 0 2.638 37.723 90.476 -CNC C50 C50 C C 0 3.074 38.051 91.891 -CNC O51 O51 O O 0 3.146 37.150 92.735 -CNC N52 N52 N NH2 0 3.356 39.315 92.184 -CNC C14 C14 C CR5 0 4.099 37.024 87.015 -CNC C15 C15 C C 0 3.491 35.814 86.679 -CNC C53 C53 C CH3 0 2.031 35.830 86.240 -CNC C16 C16 C CR5 0 4.230 34.616 86.633 -CNC C17 C17 C CT 0 3.935 33.139 86.983 -CNC C54 C54 C CH3 0 3.079 32.515 85.841 -CNC C55 C55 C CH2 0 3.158 32.962 88.326 -CNC C56 C56 C CH2 0 3.817 33.408 89.644 -CNC C57 C57 C C 0 2.893 33.437 90.844 -CNC O58 O58 O O 0 1.916 34.204 90.850 -CNC N59 N59 N NH1 0 3.205 32.656 91.898 -CNC C18 C18 C CH1 0 5.413 32.567 87.036 -CNC C60 C60 C CH2 0 5.654 31.046 86.854 -CNC C61 C61 C C 0 5.117 30.156 87.967 -CNC O63 O63 O O 0 5.710 30.092 89.050 -CNC N62 N62 N NH2 0 4.004 29.458 87.737 -CNC C19 C19 C CH1 0 6.225 33.480 86.076 -CNC C1P C1P C CH2 0 2.560 32.682 93.205 -CNC C2P C2P C CH1 0 3.125 33.747 94.139 -CNC C3P C3P C CH3 0 2.281 34.004 95.369 -CNC O3 O3 O O2 0 4.448 33.326 94.575 -CNC O4 O4 O O 0 5.720 33.770 92.434 -CNC O5 O5 O OP -1 6.932 33.221 94.611 -CNC P P P P 0 5.786 33.879 93.920 -CNC O2 O2 O O2 0 5.693 35.439 94.313 -CNC C3R C3R C CH1 0 5.979 35.923 95.624 -CNC C2R C2R C CH1 0 7.297 36.720 95.696 -CNC O7R O7R O OH1 0 8.220 36.294 94.711 -CNC C1R C1R C CH1 0 6.860 38.172 95.515 -CNC O6R O6R O O2 0 5.468 38.232 95.830 -CNC C4R C4R C CH1 0 4.887 36.925 96.025 -CNC C5R C5R C CH2 0 4.343 36.833 97.439 -CNC O8R O8R O OH1 0 5.289 37.201 98.430 -CNC N1B N1B N NR5 0 7.062 38.753 94.190 -CNC C8B C8B C CR56 0 7.945 39.762 93.842 -CNC C2B C2B C CR15 0 6.405 38.418 93.051 -CNC N3B N3B N NRD5 0 6.785 39.108 92.003 -CNC C9B C9B C CR56 0 7.767 39.978 92.471 -CNC C4B C4B C CR16 0 8.520 40.943 91.806 -CNC C5B C5B C CR6 0 9.446 41.695 92.505 -CNC C5M C5M C CH3 0 10.252 42.735 91.748 -CNC C6B C6B C CR6 0 9.632 41.472 93.904 -CNC C6M C6M C CH3 0 10.637 42.268 94.708 -CNC C7B C7B C CR16 0 8.876 40.506 94.560 -CNC N1A N1A N NSP 0 5.139 36.020 82.892 -CNC C1A C1A C C -1 5.679 36.160 84.017 -CNC H201 H201 H H 0 7.852 33.850 88.348 -CNC H202 H202 H H 0 7.330 35.224 87.751 -CNC H203 H203 H H 0 8.854 34.858 87.660 -CNC H251 H251 H H 0 10.320 31.495 86.385 -CNC H252 H252 H H 0 8.887 31.313 87.043 -CNC H253 H253 H H 0 9.830 32.500 87.499 -CNC H261 H261 H H 0 8.071 32.478 83.752 -CNC H262 H262 H H 0 7.752 31.329 84.793 -CNC H291 H291 H H 0 10.246 29.220 83.845 -CNC H292 H292 H H 0 9.184 29.459 84.926 -CNC H3 H3 H H 0 10.228 33.610 84.160 -CNC H301 H301 H H 0 10.944 34.497 86.759 -CNC H302 H302 H H 0 11.227 35.472 85.554 -CNC H311 H311 H H 0 12.838 34.143 84.701 -CNC H312 H312 H H 0 12.371 32.892 85.517 -CNC H331 H331 H H 0 14.225 33.523 88.298 -CNC H332 H332 H H 0 13.121 32.619 87.744 -CNC H351 H351 H H 0 9.303 34.910 82.150 -CNC H352 H352 H H 0 10.137 36.254 82.077 -CNC H353 H353 H H 0 8.577 36.274 81.806 -CNC H361 H361 H H 0 11.400 37.898 83.389 -CNC H362 H362 H H 0 11.299 37.739 84.961 -CNC H363 H363 H H 0 11.641 39.162 84.330 -CNC H371 H371 H H 0 10.047 39.319 82.209 -CNC H372 H372 H H 0 9.381 40.441 83.040 -CNC H401 H401 H H 0 7.301 38.676 80.387 -CNC H402 H402 H H 0 8.831 38.603 80.441 -CNC H8 H8 H H 0 8.933 40.426 85.174 -CNC H411 H411 H H 0 10.779 39.331 86.595 -CNC H412 H412 H H 0 9.555 38.554 87.215 -CNC H421 H421 H H 0 8.817 40.371 88.282 -CNC H422 H422 H H 0 9.479 41.371 87.274 -CNC H451 H451 H H 0 12.401 41.737 88.967 -CNC H452 H452 H H 0 11.656 42.144 87.694 -CNC H10 H10 H H 0 6.681 40.336 86.406 -CNC H461 H461 H H 0 2.724 40.583 87.351 -CNC H462 H462 H H 0 3.079 39.747 86.041 -CNC H463 H463 H H 0 3.958 41.014 86.435 -CNC H471 H471 H H 0 5.398 41.020 88.373 -CNC H472 H472 H H 0 5.721 39.694 89.186 -CNC H473 H473 H H 0 4.328 40.437 89.403 -CNC H13 H13 H H 0 2.681 38.157 87.886 -CNC H481 H481 H H 0 4.626 37.717 89.894 -CNC H482 H482 H H 0 3.837 36.456 89.398 -CNC H491 H491 H H 0 2.057 36.950 90.509 -CNC H492 H492 H H 0 2.113 38.466 90.142 -CNC H521 H521 H H 0 3.609 39.523 93.009 -CNC H522 H522 H H 0 3.301 39.962 91.575 -CNC H531 H531 H H 0 1.734 36.744 86.107 -CNC H532 H532 H H 0 1.485 35.412 86.924 -CNC H533 H533 H H 0 1.938 35.340 85.409 -CNC H541 H541 H H 0 2.211 32.954 85.799 -CNC H542 H542 H H 0 2.939 31.564 86.007 -CNC H543 H543 H H 0 3.533 32.628 84.985 -CNC H551 H551 H H 0 2.932 32.015 88.424 -CNC H552 H552 H H 0 2.312 33.447 88.249 -CNC H561 H561 H H 0 4.193 34.288 89.522 -CNC H562 H562 H H 0 4.553 32.813 89.841 -CNC H59 H59 H H 0 3.870 32.095 91.796 -CNC H18 H18 H H 0 5.786 32.788 87.928 -CNC H601 H601 H H 0 6.614 30.894 86.797 -CNC H602 H602 H H 0 5.276 30.757 86.004 -CNC H621 H621 H H 0 3.671 28.935 88.371 -CNC H622 H622 H H 0 3.588 29.507 86.953 -CNC H1 H1 H H 0 6.109 33.122 85.164 -CNC H1P1 H1P1 H H 0 2.672 31.799 93.628 -CNC H1P2 H1P2 H H 0 1.594 32.837 93.078 -CNC H2P H2P H H 0 3.195 34.586 93.610 -CNC H3P1 H3P1 H H 0 2.702 34.691 95.911 -CNC H3P2 H3P2 H H 0 2.204 33.186 95.889 -CNC H3P3 H3P3 H H 0 1.395 34.303 95.101 -CNC H3R H3R H H 0 6.026 35.173 96.264 -CNC H2R H2R H H 0 7.682 36.602 96.602 -CNC HOR7 HOR7 H H 0 8.978 36.634 94.847 -CNC H1R H1R H H 0 7.339 38.729 96.185 -CNC H4R H4R H H 0 4.125 36.827 95.399 -CNC H5R1 H5R1 H H 0 4.038 35.918 97.610 -CNC H5R2 H5R2 H H 0 3.560 37.417 97.512 -CNC HOR8 HOR8 H H 0 4.929 37.130 99.193 -CNC H2B H2B H H 0 5.748 37.750 93.031 -CNC H4B H4B H H 0 8.395 41.086 90.881 -CNC HM51 HM51 H H 0 10.132 43.610 92.156 -CNC HM52 HM52 H H 0 9.958 42.780 90.822 -CNC HM53 HM53 H H 0 11.195 42.496 91.765 -CNC HM61 HM61 H H 0 10.586 42.022 95.647 -CNC HM62 HM62 H H 0 10.447 43.218 94.628 -CNC HM63 HM63 H H 0 11.536 42.087 94.384 -CNC H7B H7B H H 0 8.999 40.359 95.494 +CNC CO CO CO CO 2.00 5.835 36.230 84.903 +CNC N21 N21 N NRD5 1 7.600 35.535 85.098 +CNC N22 N22 N NRD5 1 6.513 37.459 83.557 +CNC N23 N23 N NRD5 1 4.112 37.109 85.013 +CNC N24 N24 N NRD5 -1 5.271 34.989 86.247 +CNC C1 C1 C CT 0 7.755 34.719 86.333 +CNC C20 C20 C CH3 0 7.847 35.822 87.403 +CNC C2 C2 C CT 0 9.093 33.870 85.912 +CNC C25 C25 C CH3 0 9.921 33.404 87.131 +CNC C26 C26 C CH2 0 8.818 32.594 85.014 +CNC C27 C27 C C 0 9.983 31.833 84.385 +CNC O28 O28 O O 0 10.315 32.093 83.222 +CNC N29 N29 N NH2 0 10.575 30.850 85.061 +CNC C3 C3 C CH1 0 9.832 34.920 84.991 +CNC C30 C30 C CH2 0 10.876 35.955 85.529 +CNC C31 C31 C CH2 0 12.353 35.757 85.145 +CNC C32 C32 C C 0 13.225 35.136 86.221 +CNC O34 O34 O O 0 13.279 33.906 86.329 +CNC N33 N33 N NH2 0 13.921 35.940 87.017 +CNC C4 C4 C CR5 0 8.652 35.627 84.311 +CNC C5 C5 C C 0 8.650 36.309 83.073 +CNC C35 C35 C CH3 0 9.781 35.985 82.093 +CNC C6 C6 C CR5 0 7.669 37.316 82.757 +CNC C7 C7 C CT 0 7.591 38.340 81.585 +CNC C36 C36 C CH3 0 8.939 38.944 81.119 +CNC C37 C37 C CH2 0 6.820 37.756 80.337 +CNC C38 C38 C C 0 7.258 36.423 79.757 +CNC O39 O39 O O 0 6.766 35.384 80.211 +CNC N40 N40 N NH2 0 8.160 36.396 78.777 +CNC C8 C8 C CH1 0 6.655 39.433 82.211 +CNC C41 C41 C CH2 0 7.219 40.590 83.090 +CNC C42 C42 C CH2 0 6.424 41.903 83.012 +CNC C43 C43 C C 0 6.826 42.937 84.047 +CNC O44 O44 O O 0 6.406 42.832 85.205 +CNC N45 N45 N NH2 0 7.618 43.938 83.680 +CNC C9 C9 C CR5 0 5.817 38.528 83.096 +CNC C10 C10 C C1 0 4.521 38.828 83.379 +CNC C11 C11 C CR5 0 3.692 38.174 84.251 +CNC C12 C12 C CT 0 2.199 38.474 84.415 +CNC C46 C46 C CH3 0 1.383 37.637 83.404 +CNC C47 C47 C CH3 0 1.823 39.964 84.212 +CNC C13 C13 C CH1 0 2.076 37.969 85.880 +CNC C48 C48 C CH2 0 2.374 38.860 87.122 +CNC C49 C49 C CH2 0 1.151 39.410 87.877 +CNC C50 C50 C C 0 1.351 40.789 88.476 +CNC O51 O51 O O 0 1.807 40.900 89.620 +CNC N52 N52 N NH2 0 1.022 41.848 87.746 +CNC C14 C14 C CR5 0 3.074 36.799 85.890 +CNC C15 C15 C C 0 3.019 35.619 86.696 +CNC C53 C53 C CH3 0 1.694 35.322 87.409 +CNC C16 C16 C CR5 0 4.151 34.740 86.895 +CNC C17 C17 C CT 0 4.364 33.470 87.771 +CNC C54 C54 C CH3 0 3.580 32.301 87.102 +CNC C55 C55 C CH2 0 3.892 33.602 89.257 +CNC C56 C56 C CH2 0 4.280 34.864 90.052 +CNC C57 C57 C C 0 3.438 35.074 91.292 +CNC O58 O58 O O 0 2.542 35.932 91.281 +CNC N59 N59 N NH1 0 3.709 34.316 92.371 +CNC C18 C18 C CH1 0 5.931 33.247 87.717 +CNC C60 C60 C CH2 0 6.495 31.808 87.875 +CNC C61 C61 C C 0 6.393 31.186 89.262 +CNC O63 O63 O O 0 7.127 31.584 90.174 +CNC N62 N62 N NH2 0 5.505 30.211 89.455 +CNC C19 C19 C CH1 0 6.380 34.011 86.438 +CNC C1P C1P C CH2 0 3.011 34.348 93.651 +CNC C2P C2P C CH1 0 3.757 35.145 94.711 +CNC C3P C3P C CH3 0 3.049 35.239 96.045 +CNC O3 O3 O O2 0 5.036 34.482 94.913 +CNC O4 O4 O O 0 6.264 36.147 93.376 +CNC O5 O5 O OP -1 7.272 33.900 94.027 +CNC P P P P 0 6.419 35.067 94.394 +CNC O2 O2 O O2 0 6.970 35.752 95.744 +CNC C3R C3R C CH1 0 7.272 34.998 96.919 +CNC C2R C2R C CH1 0 8.762 34.612 97.043 +CNC O7R O7R O OH1 0 9.461 34.734 95.818 +CNC C1R C1R C CH1 0 9.296 35.524 98.147 +CNC O6R O6R O O2 0 8.165 35.844 98.957 +CNC C4R C4R C CH1 0 6.967 35.861 98.154 +CNC C5R C5R C CH2 0 5.807 35.422 99.024 +CNC O8R O8R O OH1 0 6.054 34.199 99.700 +CNC N1B N1B N NR5 0 9.962 36.784 97.803 +CNC C8B C8B C CR56 0 10.885 37.405 98.633 +CNC C2B C2B C CR15 0 9.826 37.599 96.722 +CNC N3B N3B N NRD5 0 10.590 38.664 96.768 +CNC C9B C9B C CR56 0 11.276 38.577 97.977 +CNC C4B C4B C CR16 0 12.213 39.430 98.557 +CNC C5B C5B C CR6 0 12.752 39.122 99.793 +CNC C5M C5M C CH3 0 13.771 40.072 100.396 +CNC C6B C6B C CR6 0 12.358 37.922 100.461 +CNC C6M C6M C CH3 0 12.926 37.540 101.810 +CNC C7B C7B C CR16 0 11.426 37.075 99.873 +CNC N1A N1A N NSP 0 4.946 34.211 82.573 +CNC C1A C1A C C -1 5.292 34.997 83.481 +CNC H201 H201 H H 0 7.956 35.423 88.287 +CNC H202 H202 H H 0 7.045 36.377 87.397 +CNC H203 H203 H H 0 8.607 36.396 87.231 +CNC H251 H251 H H 0 10.783 33.062 86.833 +CNC H252 H252 H H 0 9.448 32.699 87.605 +CNC H253 H253 H H 0 10.073 34.144 87.743 +CNC H261 H261 H H 0 8.213 32.860 84.277 +CNC H262 H262 H H 0 8.317 31.937 85.556 +CNC H291 H291 H H 0 11.263 30.419 84.703 +CNC H292 H292 H H 0 10.278 30.609 85.864 +CNC H3 H3 H H 0 10.280 34.410 84.289 +CNC H301 H301 H H 0 10.819 35.988 86.508 +CNC H302 H302 H H 0 10.611 36.847 85.206 +CNC H311 H311 H H 0 12.723 36.620 84.912 +CNC H312 H312 H H 0 12.406 35.201 84.354 +CNC H331 H331 H H 0 14.438 35.585 87.645 +CNC H332 H332 H H 0 13.885 36.826 86.942 +CNC H351 H351 H H 0 10.020 35.048 82.157 +CNC H352 H352 H H 0 10.556 36.531 82.302 +CNC H353 H353 H H 0 9.500 36.160 81.185 +CNC H361 H361 H H 0 9.377 38.345 80.487 +CNC H362 H362 H H 0 9.524 39.075 81.890 +CNC H363 H363 H H 0 8.787 39.803 80.677 +CNC H371 H371 H H 0 6.860 38.413 79.622 +CNC H372 H372 H H 0 5.883 37.661 80.567 +CNC H401 H401 H H 0 8.417 35.619 78.434 +CNC H402 H402 H H 0 8.511 37.151 78.463 +CNC H8 H8 H H 0 6.076 39.827 81.506 +CNC H411 H411 H H 0 8.142 40.785 82.828 +CNC H412 H412 H H 0 7.240 40.297 84.031 +CNC H421 H421 H H 0 5.482 41.706 83.128 +CNC H422 H422 H H 0 6.537 42.282 82.128 +CNC H451 H451 H H 0 7.850 44.548 84.282 +CNC H452 H452 H H 0 7.927 44.017 82.849 +CNC H10 H10 H H 0 4.160 39.550 82.893 +CNC H461 H461 H H 0 0.428 37.719 83.600 +CNC H462 H462 H H 0 1.643 36.698 83.464 +CNC H463 H463 H H 0 1.555 37.955 82.494 +CNC H471 H471 H H 0 1.877 40.197 83.262 +CNC H472 H472 H H 0 2.444 40.531 84.707 +CNC H473 H473 H H 0 0.914 40.123 84.533 +CNC H13 H13 H H 0 1.159 37.608 85.990 +CNC H481 H481 H H 0 2.937 39.618 86.844 +CNC H482 H482 H H 0 2.905 38.334 87.764 +CNC H491 H491 H H 0 0.930 38.795 88.590 +CNC H492 H492 H H 0 0.393 39.444 87.275 +CNC H521 H521 H H 0 1.130 42.660 88.087 +CNC H522 H522 H H 0 0.696 41.768 86.921 +CNC H531 H531 H H 0 0.946 35.643 86.883 +CNC H532 H532 H H 0 1.690 35.759 88.276 +CNC H533 H533 H H 0 1.583 34.370 87.533 +CNC H541 H541 H H 0 2.640 32.522 87.042 +CNC H542 H542 H H 0 3.673 31.486 87.631 +CNC H543 H543 H H 0 3.925 32.143 86.202 +CNC H551 H551 H H 0 4.231 32.833 89.756 +CNC H552 H552 H H 0 2.917 33.531 89.281 +CNC H561 H561 H H 0 4.193 35.642 89.484 +CNC H562 H562 H H 0 5.209 34.799 90.314 +CNC H59 H59 H H 0 4.376 33.752 92.294 +CNC H18 H18 H H 0 6.327 33.765 88.466 +CNC H601 H601 H H 0 7.432 31.822 87.642 +CNC H602 H602 H H 0 6.065 31.219 87.231 +CNC H621 H621 H H 0 5.422 29.841 90.257 +CNC H622 H622 H H 0 4.997 29.916 88.788 +CNC H1 H1 H H 0 6.333 33.365 85.696 +CNC H1P1 H1P1 H H 0 2.896 33.421 93.968 +CNC H1P2 H1P2 H H 0 2.114 34.738 93.522 +CNC H2P H2P H H 0 3.895 36.061 94.351 +CNC H3P1 H3P1 H H 0 3.572 35.792 96.649 +CNC H3P2 H3P2 H H 0 2.950 34.350 96.425 +CNC H3P3 H3P3 H H 0 2.171 35.638 95.922 +CNC H3R H3R H H 0 6.747 34.163 96.934 +CNC H2R H2R H H 0 8.795 33.673 97.358 +CNC HOR7 HOR7 H H 0 10.228 34.391 95.878 +CNC H1R H1R H H 0 9.914 34.986 98.708 +CNC H4R H4R H H 0 6.798 36.792 97.860 +CNC H5R1 H5R1 H H 0 5.003 35.328 98.475 +CNC H5R2 H5R2 H H 0 5.627 36.121 99.685 +CNC HOR8 HOR8 H H 0 5.379 34.002 100.170 +CNC H2B H2B H H 0 9.251 37.400 96.007 +CNC H4B H4B H H 0 12.470 40.222 98.113 +CNC HM51 HM51 H H 0 13.473 40.363 101.275 +CNC HM52 HM52 H H 0 13.878 40.855 99.829 +CNC HM53 HM53 H H 0 14.630 39.625 100.477 +CNC HM61 HM61 H H 0 12.500 36.729 102.137 +CNC HM62 HM62 H H 0 12.764 38.252 102.451 +CNC HM63 HM63 H H 0 13.883 37.383 101.732 +CNC H7B H7B H H 0 11.162 36.277 100.323 loop_ _chem_comp_tree.comp_id @@ -596,11 +595,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNC CO N21 SING n 1.89 0.02 1.89 0.02 -CNC CO N22 SING n 1.89 0.02 1.89 0.02 -CNC CO N23 SING n 1.89 0.02 1.89 0.02 -CNC CO N24 SING n 1.89 0.02 1.89 0.02 -CNC CO C1A SING n 1.88 0.02 1.88 0.02 +CNC CO N21 SINGLE n 1.91 0.02 1.91 0.02 +CNC CO N22 SINGLE n 1.91 0.02 1.91 0.02 +CNC CO N23 SINGLE n 1.91 0.02 1.91 0.02 +CNC CO N24 SINGLE n 1.91 0.02 1.91 0.02 +CNC CO C1A SINGLE n 1.95 0.04 1.95 0.04 CNC N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 CNC N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 CNC N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 @@ -795,360 +794,368 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNC CO C1A N1A 180.00 5.0 -CNC C1 N21 C4 108.128 3.00 -CNC C6 N22 C9 108.742 1.50 -CNC C11 N23 C14 108.742 1.50 -CNC C16 N24 C19 108.128 3.00 -CNC N21 C1 C20 110.055 3.00 -CNC N21 C1 C2 104.755 3.00 -CNC N21 C1 C19 108.813 3.00 -CNC C20 C1 C2 113.530 3.00 -CNC C20 C1 C19 111.229 3.00 -CNC C2 C1 C19 114.334 3.00 -CNC C1 C20 H201 109.484 1.50 -CNC C1 C20 H202 109.484 1.50 -CNC C1 C20 H203 109.484 1.50 -CNC H201 C20 H202 109.496 2.13 -CNC H201 C20 H203 109.496 2.13 -CNC H202 C20 H203 109.496 2.13 -CNC C1 C2 C25 113.530 3.00 -CNC C1 C2 C26 113.530 3.00 -CNC C1 C2 C3 104.595 3.00 -CNC C25 C2 C26 110.191 1.50 -CNC C25 C2 C3 114.132 1.50 -CNC C26 C2 C3 107.144 1.50 -CNC C2 C25 H251 109.469 1.50 -CNC C2 C25 H252 109.469 1.50 -CNC C2 C25 H253 109.469 1.50 -CNC H251 C25 H252 109.332 1.58 -CNC H251 C25 H253 109.332 1.58 -CNC H252 C25 H253 109.332 1.58 -CNC C2 C26 C27 115.051 1.50 -CNC C2 C26 H261 108.507 1.50 -CNC C2 C26 H262 108.507 1.50 -CNC C27 C26 H261 108.462 1.50 -CNC C27 C26 H262 108.462 1.50 -CNC H261 C26 H262 107.490 1.50 -CNC C26 C27 O28 121.175 2.80 -CNC C26 C27 N29 116.762 3.00 -CNC O28 C27 N29 122.063 1.50 -CNC C27 N29 H291 119.975 1.50 -CNC C27 N29 H292 119.975 1.50 -CNC H291 N29 H292 120.050 3.00 -CNC C2 C3 C30 118.950 1.50 -CNC C2 C3 C4 103.889 3.00 -CNC C2 C3 H3 108.277 1.50 -CNC C30 C3 C4 111.549 3.00 -CNC C30 C3 H3 109.515 1.50 -CNC C4 C3 H3 111.033 3.00 -CNC C3 C30 C31 114.209 3.00 -CNC C3 C30 H301 108.813 1.50 -CNC C3 C30 H302 108.813 1.50 -CNC C31 C30 H301 108.703 1.50 -CNC C31 C30 H302 108.703 1.50 -CNC H301 C30 H302 107.711 1.50 -CNC C30 C31 C32 113.468 3.00 -CNC C30 C31 H311 108.869 1.50 -CNC C30 C31 H312 108.869 1.50 -CNC C32 C31 H311 108.867 1.50 -CNC C32 C31 H312 108.867 1.50 -CNC H311 C31 H312 107.930 1.50 -CNC C31 C32 O34 120.409 1.50 -CNC C31 C32 N33 117.063 2.62 -CNC O34 C32 N33 122.527 1.50 -CNC C32 N33 H331 119.917 2.87 -CNC C32 N33 H332 119.917 2.87 -CNC H331 N33 H332 120.165 3.00 -CNC N21 C4 C3 112.289 2.95 -CNC N21 C4 C5 123.194 3.00 -CNC C3 C4 C5 124.518 3.00 -CNC C4 C5 C35 118.925 1.50 -CNC C4 C5 C6 122.150 3.00 -CNC C35 C5 C6 118.925 1.50 -CNC C5 C35 H351 109.470 1.50 -CNC C5 C35 H352 109.470 1.50 -CNC C5 C35 H353 109.470 1.50 -CNC H351 C35 H352 109.470 1.50 -CNC H351 C35 H353 109.470 1.50 -CNC H352 C35 H353 109.470 1.50 -CNC N22 C6 C5 123.098 1.50 -CNC N22 C6 C7 112.181 1.50 -CNC C5 C6 C7 124.721 3.00 -CNC C6 C7 C36 110.864 1.70 -CNC C6 C7 C37 111.549 3.00 -CNC C6 C7 C8 103.889 3.00 -CNC C36 C7 C37 110.778 1.50 -CNC C36 C7 C8 111.605 1.50 -CNC C37 C7 C8 106.147 3.00 -CNC C7 C36 H361 109.463 1.50 -CNC C7 C36 H362 109.463 1.50 -CNC C7 C36 H363 109.463 1.50 -CNC H361 C36 H362 109.332 1.58 -CNC H361 C36 H363 109.332 1.58 -CNC H362 C36 H363 109.332 1.58 -CNC C7 C37 C38 115.438 2.39 -CNC C7 C37 H371 108.418 1.50 -CNC C7 C37 H372 108.418 1.50 -CNC C38 C37 H371 108.462 1.50 -CNC C38 C37 H372 108.462 1.50 -CNC H371 C37 H372 107.490 1.50 -CNC C37 C38 O39 121.175 2.80 -CNC C37 C38 N40 116.762 3.00 -CNC O39 C38 N40 122.063 1.50 -CNC C38 N40 H401 119.975 1.50 -CNC C38 N40 H402 119.975 1.50 -CNC H401 N40 H402 120.050 3.00 -CNC C7 C8 C41 114.479 1.67 -CNC C7 C8 C9 103.889 3.00 -CNC C7 C8 H8 110.439 1.50 -CNC C41 C8 C9 111.549 3.00 -CNC C41 C8 H8 109.515 1.50 -CNC C9 C8 H8 111.033 3.00 -CNC C8 C41 C42 114.209 3.00 -CNC C8 C41 H411 108.813 1.50 -CNC C8 C41 H412 108.813 1.50 -CNC C42 C41 H411 108.703 1.50 -CNC C42 C41 H412 108.703 1.50 -CNC H411 C41 H412 107.711 1.50 -CNC C41 C42 C43 113.468 3.00 -CNC C41 C42 H421 108.869 1.50 -CNC C41 C42 H422 108.869 1.50 -CNC C43 C42 H421 108.867 1.50 -CNC C43 C42 H422 108.867 1.50 -CNC H421 C42 H422 107.930 1.50 -CNC C42 C43 O44 120.409 1.50 -CNC C42 C43 N45 117.063 2.62 -CNC O44 C43 N45 122.527 1.50 -CNC C43 N45 H451 119.917 2.87 -CNC C43 N45 H452 119.917 2.87 -CNC H451 N45 H452 120.165 3.00 -CNC N22 C9 C8 113.183 1.78 -CNC N22 C9 C10 123.425 3.00 -CNC C8 C9 C10 123.392 3.00 -CNC C9 C10 C11 124.283 3.00 -CNC C9 C10 H10 117.859 2.75 -CNC C11 C10 H10 117.859 2.75 -CNC N23 C11 C10 123.534 3.00 -CNC N23 C11 C12 113.814 1.50 -CNC C10 C11 C12 122.652 2.57 -CNC C11 C12 C46 110.864 1.70 -CNC C11 C12 C47 110.864 1.70 -CNC C11 C12 C13 103.889 3.00 -CNC C46 C12 C47 109.315 1.50 -CNC C46 C12 C13 112.404 3.00 -CNC C47 C12 C13 112.404 3.00 -CNC C12 C46 H461 109.464 1.50 -CNC C12 C46 H462 109.464 1.50 -CNC C12 C46 H463 109.464 1.50 -CNC H461 C46 H462 109.332 1.58 -CNC H461 C46 H463 109.332 1.58 -CNC H462 C46 H463 109.332 1.58 -CNC C12 C47 H471 109.464 1.50 -CNC C12 C47 H472 109.464 1.50 -CNC C12 C47 H473 109.464 1.50 -CNC H471 C47 H472 109.332 1.58 -CNC H471 C47 H473 109.332 1.58 -CNC H472 C47 H473 109.332 1.58 -CNC C12 C13 C48 115.886 3.00 -CNC C12 C13 C14 103.889 3.00 -CNC C12 C13 H13 110.273 1.50 -CNC C48 C13 C14 111.549 3.00 -CNC C48 C13 H13 109.515 1.50 -CNC C14 C13 H13 111.033 3.00 -CNC C13 C48 C49 114.209 3.00 -CNC C13 C48 H481 108.813 1.50 -CNC C13 C48 H482 108.813 1.50 -CNC C49 C48 H481 108.703 1.50 -CNC C49 C48 H482 108.703 1.50 -CNC H481 C48 H482 107.711 1.50 -CNC C48 C49 C50 113.468 3.00 -CNC C48 C49 H491 108.869 1.50 -CNC C48 C49 H492 108.869 1.50 -CNC C50 C49 H491 108.867 1.50 -CNC C50 C49 H492 108.867 1.50 -CNC H491 C49 H492 107.930 1.50 -CNC C49 C50 O51 120.409 1.50 -CNC C49 C50 N52 117.063 2.62 -CNC O51 C50 N52 122.527 1.50 -CNC C50 N52 H521 119.917 2.87 -CNC C50 N52 H522 119.917 2.87 -CNC H521 N52 H522 120.165 3.00 -CNC N23 C14 C13 111.833 1.78 -CNC N23 C14 C15 123.272 1.50 -CNC C13 C14 C15 124.895 3.00 -CNC C14 C15 C53 118.925 1.50 -CNC C14 C15 C16 122.150 3.00 -CNC C53 C15 C16 118.925 1.50 -CNC C15 C53 H531 109.470 1.50 -CNC C15 C53 H532 109.470 1.50 -CNC C15 C53 H533 109.470 1.50 -CNC H531 C53 H532 109.470 1.50 -CNC H531 C53 H533 109.470 1.50 -CNC H532 C53 H533 109.470 1.50 -CNC N24 C16 C15 123.194 3.00 -CNC N24 C16 C17 112.289 2.95 -CNC C15 C16 C17 124.518 3.00 -CNC C16 C17 C54 110.864 1.70 -CNC C16 C17 C55 111.549 3.00 -CNC C16 C17 C18 103.889 3.00 -CNC C54 C17 C55 109.774 1.50 -CNC C54 C17 C18 111.996 1.50 -CNC C55 C17 C18 110.822 1.50 -CNC C17 C54 H541 109.463 1.50 -CNC C17 C54 H542 109.463 1.50 -CNC C17 C54 H543 109.463 1.50 -CNC H541 C54 H542 109.332 1.58 -CNC H541 C54 H543 109.332 1.58 -CNC H542 C54 H543 109.332 1.58 -CNC C17 C55 C56 115.629 1.50 -CNC C17 C55 H551 108.531 1.50 -CNC C17 C55 H552 108.531 1.50 -CNC C56 C55 H551 108.376 1.50 -CNC C56 C55 H552 108.376 1.50 -CNC H551 C55 H552 107.571 1.50 -CNC C55 C56 C57 113.194 3.00 -CNC C55 C56 H561 109.494 1.50 -CNC C55 C56 H562 109.494 1.50 -CNC C57 C56 H561 109.407 1.50 -CNC C57 C56 H562 109.407 1.50 -CNC H561 C56 H562 107.930 1.50 -CNC C56 C57 O58 121.526 2.07 -CNC C56 C57 N59 116.443 2.17 -CNC O58 C57 N59 122.032 1.50 -CNC C57 N59 C1P 123.276 3.00 -CNC C57 N59 H59 118.025 3.00 -CNC C1P N59 H59 118.699 1.50 -CNC C17 C18 C60 115.816 1.50 -CNC C17 C18 C19 104.595 3.00 -CNC C17 C18 H18 107.985 1.50 -CNC C60 C18 C19 114.226 3.00 -CNC C60 C18 H18 108.011 1.50 -CNC C19 C18 H18 107.700 2.40 -CNC C18 C60 C61 112.782 3.00 -CNC C18 C60 H601 108.983 1.50 -CNC C18 C60 H602 108.983 1.50 -CNC C61 C60 H601 108.950 1.50 -CNC C61 C60 H602 108.950 1.50 -CNC H601 C60 H602 107.658 1.50 -CNC C60 C61 O63 120.779 1.50 -CNC C60 C61 N62 116.858 1.50 -CNC O63 C61 N62 122.364 1.50 -CNC C61 N62 H621 119.975 1.50 -CNC C61 N62 H622 119.975 1.50 -CNC H621 N62 H622 120.050 3.00 -CNC N24 C19 C1 108.813 3.00 -CNC N24 C19 C18 104.755 3.00 -CNC N24 C19 H1 110.121 1.50 -CNC C1 C19 C18 114.334 3.00 -CNC C1 C19 H1 108.123 1.50 -CNC C18 C19 H1 110.152 2.22 -CNC N59 C1P C2P 112.555 3.00 -CNC N59 C1P H1P1 108.796 1.50 -CNC N59 C1P H1P2 108.796 1.50 -CNC C2P C1P H1P1 108.903 1.50 -CNC C2P C1P H1P2 108.903 1.50 -CNC H1P1 C1P H1P2 108.043 1.50 -CNC C1P C2P C3P 112.612 3.00 -CNC C1P C2P O3 108.543 3.00 -CNC C1P C2P H2P 108.403 3.00 -CNC C3P C2P O3 109.010 1.50 -CNC C3P C2P H2P 109.577 1.50 -CNC O3 C2P H2P 109.940 1.50 -CNC C2P C3P H3P1 109.477 1.50 -CNC C2P C3P H3P2 109.477 1.50 -CNC C2P C3P H3P3 109.477 1.50 -CNC H3P1 C3P H3P2 109.425 1.50 -CNC H3P1 C3P H3P3 109.425 1.50 -CNC H3P2 C3P H3P3 109.425 1.50 -CNC C2P O3 P 120.743 1.50 -CNC O3 P O4 108.942 3.00 -CNC O3 P O5 108.942 3.00 -CNC O3 P O2 99.698 1.50 -CNC O4 P O5 118.304 1.50 -CNC O4 P O2 109.493 3.00 -CNC O5 P O2 109.493 3.00 -CNC P O2 C3R 121.082 1.50 -CNC O2 C3R C2R 111.755 2.80 -CNC O2 C3R C4R 109.279 2.42 -CNC O2 C3R H3R 110.576 1.50 -CNC C2R C3R C4R 102.511 1.50 -CNC C2R C3R H3R 110.368 2.92 -CNC C4R C3R H3R 110.726 2.46 -CNC C3R C2R O7R 112.059 3.00 -CNC C3R C2R C1R 101.348 1.50 -CNC C3R C2R H2R 110.368 2.92 -CNC O7R C2R C1R 110.814 3.00 -CNC O7R C2R H2R 110.904 1.50 -CNC C1R C2R H2R 110.342 1.91 -CNC C2R O7R HOR7 109.217 3.00 -CNC C2R C1R O6R 106.114 1.65 -CNC C2R C1R N1B 113.836 2.21 -CNC C2R C1R H1R 109.222 1.50 -CNC O6R C1R N1B 108.593 1.50 -CNC O6R C1R H1R 109.833 2.53 -CNC N1B C1R H1R 109.130 1.50 -CNC C1R O6R C4R 109.502 2.85 -CNC C3R C4R O6R 105.543 1.50 -CNC C3R C4R C5R 114.817 2.32 -CNC C3R C4R H4R 109.150 1.50 -CNC O6R C4R C5R 109.116 1.52 -CNC O6R C4R H4R 109.120 1.50 -CNC C5R C4R H4R 108.980 1.50 -CNC C4R C5R O8R 111.425 3.00 -CNC C4R C5R H5R1 109.295 2.17 -CNC C4R C5R H5R2 109.295 2.17 -CNC O8R C5R H5R1 109.289 1.50 -CNC O8R C5R H5R2 109.289 1.50 -CNC H5R1 C5R H5R2 108.243 3.00 -CNC C5R O8R HOR8 109.004 3.00 -CNC C1R N1B C8B 126.742 3.00 -CNC C1R N1B C2B 126.845 3.00 -CNC C8B N1B C2B 106.414 1.50 -CNC N1B C8B C9B 106.420 1.50 -CNC N1B C8B C7B 132.299 1.74 -CNC C9B C8B C7B 121.281 1.50 -CNC N1B C2B N3B 112.636 1.50 -CNC N1B C2B H2B 122.941 3.00 -CNC N3B C2B H2B 124.423 1.50 -CNC C2B N3B C9B 105.259 1.50 -CNC C8B C9B N3B 109.271 3.00 -CNC C8B C9B C4B 120.181 1.50 -CNC N3B C9B C4B 130.548 1.50 -CNC C9B C4B C5B 119.252 1.50 -CNC C9B C4B H4B 120.513 1.50 -CNC C5B C4B H4B 120.235 1.50 -CNC C4B C5B C5M 119.582 1.50 -CNC C4B C5B C6B 120.222 1.50 -CNC C5M C5B C6B 120.196 1.50 -CNC C5B C5M HM51 109.570 1.50 -CNC C5B C5M HM52 109.570 1.50 -CNC C5B C5M HM53 109.570 1.50 -CNC HM51 C5M HM52 109.334 1.91 -CNC HM51 C5M HM53 109.334 1.91 -CNC HM52 C5M HM53 109.334 1.91 -CNC C5B C6B C6M 120.196 1.50 -CNC C5B C6B C7B 120.222 1.50 -CNC C6M C6B C7B 119.582 1.50 -CNC C6B C6M HM61 109.570 1.50 -CNC C6B C6M HM62 109.570 1.50 -CNC C6B C6M HM63 109.570 1.50 -CNC HM61 C6M HM62 109.334 1.91 -CNC HM61 C6M HM63 109.334 1.91 -CNC HM62 C6M HM63 109.334 1.91 -CNC C8B C7B C6B 118.842 1.50 -CNC C8B C7B H7B 120.938 1.50 -CNC C6B C7B H7B 120.219 1.50 -CNC N24 CO N21 90.006 6.949 -CNC N24 CO N22 178.036 4.073 -CNC N24 CO N23 90.006 6.949 -CNC N24 CO C1A 89.601 2.484 -CNC N21 CO N22 90.006 6.949 -CNC N21 CO N23 178.036 4.073 -CNC N21 CO C1A 89.601 2.484 -CNC N22 CO N23 90.006 6.949 -CNC N22 CO C1A 89.601 2.484 -CNC N23 CO C1A 89.601 2.484 +CNC CO N21 C1 125.9360 5.0 +CNC CO N21 C4 125.9360 5.0 +CNC CO N22 C6 125.6290 5.0 +CNC CO N22 C9 125.6290 5.0 +CNC CO N23 C11 125.6290 5.0 +CNC CO N23 C14 125.6290 5.0 +CNC CO N24 C16 125.9360 5.0 +CNC CO N24 C19 125.9360 5.0 +CNC CO C1A N1A 180.00 5.0 +CNC C1 N21 C4 108.128 3.00 +CNC C6 N22 C9 108.742 1.50 +CNC C11 N23 C14 108.742 1.50 +CNC C16 N24 C19 108.128 3.00 +CNC N21 C1 C20 110.055 3.00 +CNC N21 C1 C2 104.755 3.00 +CNC N21 C1 C19 108.813 3.00 +CNC C20 C1 C2 113.530 3.00 +CNC C20 C1 C19 111.229 3.00 +CNC C2 C1 C19 114.334 3.00 +CNC C1 C20 H201 109.484 1.50 +CNC C1 C20 H202 109.484 1.50 +CNC C1 C20 H203 109.484 1.50 +CNC H201 C20 H202 109.496 2.13 +CNC H201 C20 H203 109.496 2.13 +CNC H202 C20 H203 109.496 2.13 +CNC C1 C2 C25 113.530 3.00 +CNC C1 C2 C26 113.530 3.00 +CNC C1 C2 C3 104.595 3.00 +CNC C25 C2 C26 110.191 1.50 +CNC C25 C2 C3 114.132 1.50 +CNC C26 C2 C3 107.144 1.50 +CNC C2 C25 H251 109.469 1.50 +CNC C2 C25 H252 109.469 1.50 +CNC C2 C25 H253 109.469 1.50 +CNC H251 C25 H252 109.332 1.58 +CNC H251 C25 H253 109.332 1.58 +CNC H252 C25 H253 109.332 1.58 +CNC C2 C26 C27 115.051 1.50 +CNC C2 C26 H261 108.507 1.50 +CNC C2 C26 H262 108.507 1.50 +CNC C27 C26 H261 108.462 1.50 +CNC C27 C26 H262 108.462 1.50 +CNC H261 C26 H262 107.490 1.50 +CNC C26 C27 O28 121.175 2.80 +CNC C26 C27 N29 116.762 3.00 +CNC O28 C27 N29 122.063 1.50 +CNC C27 N29 H291 119.975 1.50 +CNC C27 N29 H292 119.975 1.50 +CNC H291 N29 H292 120.050 3.00 +CNC C2 C3 C30 118.950 1.50 +CNC C2 C3 C4 103.889 3.00 +CNC C2 C3 H3 108.277 1.50 +CNC C30 C3 C4 111.549 3.00 +CNC C30 C3 H3 109.515 1.50 +CNC C4 C3 H3 111.033 3.00 +CNC C3 C30 C31 114.209 3.00 +CNC C3 C30 H301 108.813 1.50 +CNC C3 C30 H302 108.813 1.50 +CNC C31 C30 H301 108.703 1.50 +CNC C31 C30 H302 108.703 1.50 +CNC H301 C30 H302 107.711 1.50 +CNC C30 C31 C32 113.468 3.00 +CNC C30 C31 H311 108.869 1.50 +CNC C30 C31 H312 108.869 1.50 +CNC C32 C31 H311 108.867 1.50 +CNC C32 C31 H312 108.867 1.50 +CNC H311 C31 H312 107.930 1.50 +CNC C31 C32 O34 120.409 1.50 +CNC C31 C32 N33 117.063 2.62 +CNC O34 C32 N33 122.527 1.50 +CNC C32 N33 H331 119.917 2.87 +CNC C32 N33 H332 119.917 2.87 +CNC H331 N33 H332 120.165 3.00 +CNC N21 C4 C3 112.289 2.95 +CNC N21 C4 C5 123.194 3.00 +CNC C3 C4 C5 124.518 3.00 +CNC C4 C5 C35 118.925 1.50 +CNC C4 C5 C6 122.150 3.00 +CNC C35 C5 C6 118.925 1.50 +CNC C5 C35 H351 109.470 1.50 +CNC C5 C35 H352 109.470 1.50 +CNC C5 C35 H353 109.470 1.50 +CNC H351 C35 H352 109.470 1.50 +CNC H351 C35 H353 109.470 1.50 +CNC H352 C35 H353 109.470 1.50 +CNC N22 C6 C5 123.098 1.50 +CNC N22 C6 C7 112.181 1.50 +CNC C5 C6 C7 124.721 3.00 +CNC C6 C7 C36 110.864 1.70 +CNC C6 C7 C37 111.549 3.00 +CNC C6 C7 C8 103.889 3.00 +CNC C36 C7 C37 110.778 1.50 +CNC C36 C7 C8 111.605 1.50 +CNC C37 C7 C8 106.147 3.00 +CNC C7 C36 H361 109.463 1.50 +CNC C7 C36 H362 109.463 1.50 +CNC C7 C36 H363 109.463 1.50 +CNC H361 C36 H362 109.332 1.58 +CNC H361 C36 H363 109.332 1.58 +CNC H362 C36 H363 109.332 1.58 +CNC C7 C37 C38 115.438 2.39 +CNC C7 C37 H371 108.418 1.50 +CNC C7 C37 H372 108.418 1.50 +CNC C38 C37 H371 108.462 1.50 +CNC C38 C37 H372 108.462 1.50 +CNC H371 C37 H372 107.490 1.50 +CNC C37 C38 O39 121.175 2.80 +CNC C37 C38 N40 116.762 3.00 +CNC O39 C38 N40 122.063 1.50 +CNC C38 N40 H401 119.975 1.50 +CNC C38 N40 H402 119.975 1.50 +CNC H401 N40 H402 120.050 3.00 +CNC C7 C8 C41 114.479 1.67 +CNC C7 C8 C9 103.889 3.00 +CNC C7 C8 H8 110.439 1.50 +CNC C41 C8 C9 111.549 3.00 +CNC C41 C8 H8 109.515 1.50 +CNC C9 C8 H8 111.033 3.00 +CNC C8 C41 C42 114.209 3.00 +CNC C8 C41 H411 108.813 1.50 +CNC C8 C41 H412 108.813 1.50 +CNC C42 C41 H411 108.703 1.50 +CNC C42 C41 H412 108.703 1.50 +CNC H411 C41 H412 107.711 1.50 +CNC C41 C42 C43 113.468 3.00 +CNC C41 C42 H421 108.869 1.50 +CNC C41 C42 H422 108.869 1.50 +CNC C43 C42 H421 108.867 1.50 +CNC C43 C42 H422 108.867 1.50 +CNC H421 C42 H422 107.930 1.50 +CNC C42 C43 O44 120.409 1.50 +CNC C42 C43 N45 117.063 2.62 +CNC O44 C43 N45 122.527 1.50 +CNC C43 N45 H451 119.917 2.87 +CNC C43 N45 H452 119.917 2.87 +CNC H451 N45 H452 120.165 3.00 +CNC N22 C9 C8 113.183 1.78 +CNC N22 C9 C10 123.425 3.00 +CNC C8 C9 C10 123.392 3.00 +CNC C9 C10 C11 124.283 3.00 +CNC C9 C10 H10 117.859 2.75 +CNC C11 C10 H10 117.859 2.75 +CNC N23 C11 C10 123.534 3.00 +CNC N23 C11 C12 113.814 1.50 +CNC C10 C11 C12 122.652 2.57 +CNC C11 C12 C46 110.864 1.70 +CNC C11 C12 C47 110.864 1.70 +CNC C11 C12 C13 103.889 3.00 +CNC C46 C12 C47 109.315 1.50 +CNC C46 C12 C13 112.404 3.00 +CNC C47 C12 C13 112.404 3.00 +CNC C12 C46 H461 109.464 1.50 +CNC C12 C46 H462 109.464 1.50 +CNC C12 C46 H463 109.464 1.50 +CNC H461 C46 H462 109.332 1.58 +CNC H461 C46 H463 109.332 1.58 +CNC H462 C46 H463 109.332 1.58 +CNC C12 C47 H471 109.464 1.50 +CNC C12 C47 H472 109.464 1.50 +CNC C12 C47 H473 109.464 1.50 +CNC H471 C47 H472 109.332 1.58 +CNC H471 C47 H473 109.332 1.58 +CNC H472 C47 H473 109.332 1.58 +CNC C12 C13 C48 115.886 3.00 +CNC C12 C13 C14 103.889 3.00 +CNC C12 C13 H13 110.273 1.50 +CNC C48 C13 C14 111.549 3.00 +CNC C48 C13 H13 109.515 1.50 +CNC C14 C13 H13 111.033 3.00 +CNC C13 C48 C49 114.209 3.00 +CNC C13 C48 H481 108.813 1.50 +CNC C13 C48 H482 108.813 1.50 +CNC C49 C48 H481 108.703 1.50 +CNC C49 C48 H482 108.703 1.50 +CNC H481 C48 H482 107.711 1.50 +CNC C48 C49 C50 113.468 3.00 +CNC C48 C49 H491 108.869 1.50 +CNC C48 C49 H492 108.869 1.50 +CNC C50 C49 H491 108.867 1.50 +CNC C50 C49 H492 108.867 1.50 +CNC H491 C49 H492 107.930 1.50 +CNC C49 C50 O51 120.409 1.50 +CNC C49 C50 N52 117.063 2.62 +CNC O51 C50 N52 122.527 1.50 +CNC C50 N52 H521 119.917 2.87 +CNC C50 N52 H522 119.917 2.87 +CNC H521 N52 H522 120.165 3.00 +CNC N23 C14 C13 111.833 1.78 +CNC N23 C14 C15 123.272 1.50 +CNC C13 C14 C15 124.895 3.00 +CNC C14 C15 C53 118.925 1.50 +CNC C14 C15 C16 122.150 3.00 +CNC C53 C15 C16 118.925 1.50 +CNC C15 C53 H531 109.470 1.50 +CNC C15 C53 H532 109.470 1.50 +CNC C15 C53 H533 109.470 1.50 +CNC H531 C53 H532 109.470 1.50 +CNC H531 C53 H533 109.470 1.50 +CNC H532 C53 H533 109.470 1.50 +CNC N24 C16 C15 123.194 3.00 +CNC N24 C16 C17 112.289 2.95 +CNC C15 C16 C17 124.518 3.00 +CNC C16 C17 C54 110.864 1.70 +CNC C16 C17 C55 111.549 3.00 +CNC C16 C17 C18 103.889 3.00 +CNC C54 C17 C55 109.774 1.50 +CNC C54 C17 C18 111.996 1.50 +CNC C55 C17 C18 110.822 1.50 +CNC C17 C54 H541 109.463 1.50 +CNC C17 C54 H542 109.463 1.50 +CNC C17 C54 H543 109.463 1.50 +CNC H541 C54 H542 109.332 1.58 +CNC H541 C54 H543 109.332 1.58 +CNC H542 C54 H543 109.332 1.58 +CNC C17 C55 C56 115.629 1.50 +CNC C17 C55 H551 108.531 1.50 +CNC C17 C55 H552 108.531 1.50 +CNC C56 C55 H551 108.376 1.50 +CNC C56 C55 H552 108.376 1.50 +CNC H551 C55 H552 107.571 1.50 +CNC C55 C56 C57 113.194 3.00 +CNC C55 C56 H561 109.494 1.50 +CNC C55 C56 H562 109.494 1.50 +CNC C57 C56 H561 109.407 1.50 +CNC C57 C56 H562 109.407 1.50 +CNC H561 C56 H562 107.930 1.50 +CNC C56 C57 O58 121.526 2.07 +CNC C56 C57 N59 116.443 2.17 +CNC O58 C57 N59 122.032 1.50 +CNC C57 N59 C1P 123.276 3.00 +CNC C57 N59 H59 118.025 3.00 +CNC C1P N59 H59 118.699 1.50 +CNC C17 C18 C60 115.816 1.50 +CNC C17 C18 C19 104.595 3.00 +CNC C17 C18 H18 107.985 1.50 +CNC C60 C18 C19 114.226 3.00 +CNC C60 C18 H18 108.011 1.50 +CNC C19 C18 H18 107.700 2.40 +CNC C18 C60 C61 112.782 3.00 +CNC C18 C60 H601 108.983 1.50 +CNC C18 C60 H602 108.983 1.50 +CNC C61 C60 H601 108.950 1.50 +CNC C61 C60 H602 108.950 1.50 +CNC H601 C60 H602 107.658 1.50 +CNC C60 C61 O63 120.779 1.50 +CNC C60 C61 N62 116.858 1.50 +CNC O63 C61 N62 122.364 1.50 +CNC C61 N62 H621 119.975 1.50 +CNC C61 N62 H622 119.975 1.50 +CNC H621 N62 H622 120.050 3.00 +CNC N24 C19 C1 108.813 3.00 +CNC N24 C19 C18 104.755 3.00 +CNC N24 C19 H1 110.121 1.50 +CNC C1 C19 C18 114.334 3.00 +CNC C1 C19 H1 108.123 1.50 +CNC C18 C19 H1 110.152 2.22 +CNC N59 C1P C2P 112.555 3.00 +CNC N59 C1P H1P1 108.796 1.50 +CNC N59 C1P H1P2 108.796 1.50 +CNC C2P C1P H1P1 108.903 1.50 +CNC C2P C1P H1P2 108.903 1.50 +CNC H1P1 C1P H1P2 108.043 1.50 +CNC C1P C2P C3P 112.612 3.00 +CNC C1P C2P O3 108.543 3.00 +CNC C1P C2P H2P 108.403 3.00 +CNC C3P C2P O3 109.010 1.50 +CNC C3P C2P H2P 109.577 1.50 +CNC O3 C2P H2P 109.940 1.50 +CNC C2P C3P H3P1 109.477 1.50 +CNC C2P C3P H3P2 109.477 1.50 +CNC C2P C3P H3P3 109.477 1.50 +CNC H3P1 C3P H3P2 109.425 1.50 +CNC H3P1 C3P H3P3 109.425 1.50 +CNC H3P2 C3P H3P3 109.425 1.50 +CNC C2P O3 P 120.743 1.50 +CNC O3 P O4 108.942 3.00 +CNC O3 P O5 108.942 3.00 +CNC O3 P O2 99.698 1.50 +CNC O4 P O5 118.304 1.50 +CNC O4 P O2 109.493 3.00 +CNC O5 P O2 109.493 3.00 +CNC P O2 C3R 121.082 1.50 +CNC O2 C3R C2R 111.755 2.80 +CNC O2 C3R C4R 109.279 2.42 +CNC O2 C3R H3R 110.576 1.50 +CNC C2R C3R C4R 102.511 1.50 +CNC C2R C3R H3R 110.368 2.92 +CNC C4R C3R H3R 110.726 2.46 +CNC C3R C2R O7R 112.059 3.00 +CNC C3R C2R C1R 101.348 1.50 +CNC C3R C2R H2R 110.368 2.92 +CNC O7R C2R C1R 110.814 3.00 +CNC O7R C2R H2R 110.904 1.50 +CNC C1R C2R H2R 110.342 1.91 +CNC C2R O7R HOR7 109.217 3.00 +CNC C2R C1R O6R 106.114 1.65 +CNC C2R C1R N1B 113.836 2.21 +CNC C2R C1R H1R 109.222 1.50 +CNC O6R C1R N1B 108.593 1.50 +CNC O6R C1R H1R 109.833 2.53 +CNC N1B C1R H1R 109.130 1.50 +CNC C1R O6R C4R 109.502 2.85 +CNC C3R C4R O6R 105.543 1.50 +CNC C3R C4R C5R 114.817 2.32 +CNC C3R C4R H4R 109.150 1.50 +CNC O6R C4R C5R 109.116 1.52 +CNC O6R C4R H4R 109.120 1.50 +CNC C5R C4R H4R 108.980 1.50 +CNC C4R C5R O8R 111.425 3.00 +CNC C4R C5R H5R1 109.295 2.17 +CNC C4R C5R H5R2 109.295 2.17 +CNC O8R C5R H5R1 109.289 1.50 +CNC O8R C5R H5R2 109.289 1.50 +CNC H5R1 C5R H5R2 108.243 3.00 +CNC C5R O8R HOR8 109.004 3.00 +CNC C1R N1B C8B 126.742 3.00 +CNC C1R N1B C2B 126.845 3.00 +CNC C8B N1B C2B 106.414 1.50 +CNC N1B C8B C9B 106.420 1.50 +CNC N1B C8B C7B 132.299 1.74 +CNC C9B C8B C7B 121.281 1.50 +CNC N1B C2B N3B 112.636 1.50 +CNC N1B C2B H2B 122.941 3.00 +CNC N3B C2B H2B 124.423 1.50 +CNC C2B N3B C9B 105.259 1.50 +CNC C8B C9B N3B 109.271 3.00 +CNC C8B C9B C4B 120.181 1.50 +CNC N3B C9B C4B 130.548 1.50 +CNC C9B C4B C5B 119.252 1.50 +CNC C9B C4B H4B 120.513 1.50 +CNC C5B C4B H4B 120.235 1.50 +CNC C4B C5B C5M 119.582 1.50 +CNC C4B C5B C6B 120.222 1.50 +CNC C5M C5B C6B 120.196 1.50 +CNC C5B C5M HM51 109.570 1.50 +CNC C5B C5M HM52 109.570 1.50 +CNC C5B C5M HM53 109.570 1.50 +CNC HM51 C5M HM52 109.334 1.91 +CNC HM51 C5M HM53 109.334 1.91 +CNC HM52 C5M HM53 109.334 1.91 +CNC C5B C6B C6M 120.196 1.50 +CNC C5B C6B C7B 120.222 1.50 +CNC C6M C6B C7B 119.582 1.50 +CNC C6B C6M HM61 109.570 1.50 +CNC C6B C6M HM62 109.570 1.50 +CNC C6B C6M HM63 109.570 1.50 +CNC HM61 C6M HM62 109.334 1.91 +CNC HM61 C6M HM63 109.334 1.91 +CNC HM62 C6M HM63 109.334 1.91 +CNC C8B C7B C6B 118.842 1.50 +CNC C8B C7B H7B 120.938 1.50 +CNC C6B C7B H7B 120.219 1.50 +CNC N21 CO N22 89.81 1.23 +CNC N21 CO N23 172.69 3.5 +CNC N21 CO N24 89.81 1.23 +CNC N21 CO C1A 93.6 2.5 +CNC N22 CO N23 89.81 1.23 +CNC N22 CO N24 172.69 3.5 +CNC N22 CO C1A 93.6 2.5 +CNC N23 CO N24 89.81 1.23 +CNC N23 CO C1A 93.6 2.5 +CNC N24 CO C1A 93.6 2.5 loop_ _chem_comp_tor.comp_id @@ -1160,115 +1167,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CNC sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 -CNC sp2_sp3_20 C4 N21 C1 C20 120.000 20.0 6 -CNC sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 -CNC sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 -CNC sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 -CNC sp2_sp3_50 O34 C32 C31 C30 120.000 20.0 6 -CNC sp2_sp2_45 C31 C32 N33 H331 180.000 5.0 2 -CNC sp2_sp2_48 O34 C32 N33 H332 180.000 5.0 2 -CNC sp2_sp2_49 C3 C4 C5 C6 180.000 5.0 2 -CNC sp2_sp2_52 N21 C4 C5 C35 180.000 5.0 2 -CNC sp2_sp3_55 C4 C5 C35 H351 0.000 20.0 6 -CNC sp2_sp2_53 C35 C5 C6 C7 180.000 5.0 2 -CNC sp2_sp2_56 C4 C5 C6 N22 180.000 5.0 2 -CNC sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 -CNC sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 -CNC sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 -CNC sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 -CNC sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 -CNC sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 -CNC sp2_sp3_62 O39 C38 C37 C7 120.000 20.0 6 -CNC sp2_sp2_57 C37 C38 N40 H401 180.000 5.0 2 -CNC sp2_sp2_60 O39 C38 N40 H402 180.000 5.0 2 -CNC sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 -CNC sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 -CNC sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 -CNC sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 -CNC sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 -CNC sp2_sp3_68 O44 C43 C42 C41 120.000 20.0 6 -CNC sp2_sp2_61 C42 C43 N45 H451 180.000 5.0 2 -CNC sp2_sp2_64 O44 C43 N45 H452 180.000 5.0 2 -CNC sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 -CNC sp2_sp2_68 H10 C10 C9 N22 180.000 5.0 2 -CNC sp2_sp2_69 C9 C10 C11 C12 180.000 5.0 2 -CNC sp2_sp2_72 H10 C10 C11 N23 180.000 5.0 2 -CNC sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -CNC sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 -CNC sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 -CNC sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -CNC sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -CNC sp2_sp3_41 C16 N24 C19 C1 120.000 20.0 6 -CNC sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 -CNC sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -CNC sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 -CNC sp2_sp3_74 O51 C50 C49 C48 120.000 20.0 6 -CNC sp2_sp2_73 C49 C50 N52 H521 180.000 5.0 2 -CNC sp2_sp2_76 O51 C50 N52 H522 180.000 5.0 2 -CNC sp2_sp2_77 C13 C14 C15 C16 180.000 5.0 2 -CNC sp2_sp2_80 N23 C14 C15 C53 180.000 5.0 2 -CNC sp2_sp3_79 C14 C15 C53 H531 0.000 20.0 6 -CNC sp2_sp2_81 C53 C15 C16 C17 180.000 5.0 2 -CNC sp2_sp2_84 C14 C15 C16 N24 180.000 5.0 2 -CNC sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -CNC sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 -CNC sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 -CNC sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 -CNC sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 -CNC sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 -CNC sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 -CNC sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 -CNC sp2_sp3_86 O58 C57 C56 C55 120.000 20.0 6 -CNC sp2_sp2_85 C56 C57 N59 C1P 180.000 5.0 2 -CNC sp2_sp2_88 O58 C57 N59 H59 180.000 5.0 2 -CNC sp2_sp3_92 C57 N59 C1P C2P 120.000 20.0 6 -CNC sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 -CNC sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -CNC sp2_sp3_98 O63 C61 C60 C18 120.000 20.0 6 -CNC sp2_sp2_89 C60 C61 N62 H621 180.000 5.0 2 -CNC sp2_sp2_92 O63 C61 N62 H622 180.000 5.0 2 -CNC sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 -CNC sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 -CNC sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 -CNC sp3_sp3_264 C2P O3 P O4 60.000 10.0 3 -CNC sp3_sp3_266 C3R O2 P O3 -60.000 10.0 3 -CNC sp3_sp3_41 C25 C2 C3 C30 60.000 10.0 3 -CNC sp3_sp3_100 C26 C2 C25 H251 60.000 10.0 3 -CNC sp3_sp3_109 C25 C2 C26 C27 60.000 10.0 3 -CNC sp3_sp3_268 C2R C3R O2 P 180.000 10.0 3 -CNC sp3_sp3_50 O7R C2R C3R O2 60.000 10.0 3 -CNC sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 -CNC sp3_sp3_280 C3R C2R O7R HOR7 180.000 10.0 3 -CNC sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 -CNC sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 -CNC sp2_sp3_103 C8B N1B C1R C2R 150.000 20.0 6 -CNC sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 -CNC sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 -CNC sp3_sp3_292 C4R C5R O8R HOR8 180.000 10.0 3 -CNC const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 -CNC const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 -CNC const_93 N3B C2B N1B C8B 0.000 0.0 1 -CNC const_96 H2B C2B N1B C1R 0.000 0.0 1 -CNC const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 -CNC const_12 C7B C8B C9B C4B 0.000 0.0 1 -CNC const_97 C6B C7B C8B C9B 0.000 0.0 1 -CNC const_100 H7B C7B C8B N1B 0.000 0.0 1 -CNC const_15 N1B C2B N3B C9B 0.000 0.0 1 -CNC const_13 C8B C9B N3B C2B 0.000 0.0 1 -CNC const_17 C5B C4B C9B C8B 0.000 0.0 1 -CNC const_20 H4B C4B C9B N3B 0.000 0.0 1 -CNC const_21 C9B C4B C5B C6B 0.000 0.0 1 -CNC const_24 H4B C4B C5B C5M 0.000 0.0 1 -CNC sp2_sp3_109 C4B C5B C5M HM51 150.000 20.0 6 -CNC const_25 C4B C5B C6B C7B 0.000 0.0 1 -CNC const_28 C5M C5B C6B C6M 0.000 0.0 1 -CNC sp2_sp3_115 C5B C6B C6M HM61 150.000 20.0 6 -CNC const_29 C5B C6B C7B C8B 0.000 0.0 1 -CNC const_32 C6M C6B C7B H7B 0.000 0.0 1 -CNC sp2_sp3_44 O28 C27 C26 C2 120.000 20.0 6 -CNC sp2_sp2_41 C26 C27 N29 H291 180.000 5.0 2 -CNC sp2_sp2_44 O28 C27 N29 H292 180.000 5.0 2 +CNC sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +CNC sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +CNC sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +CNC sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +CNC sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +CNC sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +CNC sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +CNC sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +CNC sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +CNC sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +CNC sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +CNC sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +CNC sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +CNC sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +CNC sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +CNC sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +CNC sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +CNC sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +CNC sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +CNC sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +CNC sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +CNC sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +CNC sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +CNC sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +CNC sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +CNC sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +CNC sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +CNC sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +CNC sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +CNC sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +CNC sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +CNC sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +CNC sp2_sp3_10 C16 N24 C19 C1 120.000 20.0 6 +CNC sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +CNC sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +CNC sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +CNC sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +CNC sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +CNC sp2_sp2_15 N23 C14 C15 C53 180.000 5.0 2 +CNC sp2_sp3_13 C14 C15 C53 H531 0.000 20.0 6 +CNC sp2_sp2_16 C53 C15 C16 N24 0.000 5.0 2 +CNC sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +CNC sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +CNC sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +CNC sp3_sp3_15 C20 C1 C19 N24 60.000 10.0 3 +CNC sp3_sp3_16 C55 C17 C54 H541 60.000 10.0 3 +CNC sp3_sp3_17 C54 C17 C55 C56 60.000 10.0 3 +CNC sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +CNC sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +CNC sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +CNC sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +CNC sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +CNC sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +CNC sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +CNC sp2_sp3_17 O63 C61 C60 C18 120.000 20.0 6 +CNC sp2_sp2_18 C60 C61 N62 H621 180.000 5.0 2 +CNC sp3_sp3_22 N59 C1P C2P C3P 180.000 10.0 3 +CNC sp3_sp3_23 C1P C2P C3P H3P1 180.000 10.0 3 +CNC sp3_sp3_24 C1P C2P O3 P 180.000 10.0 3 +CNC sp3_sp3_25 C2P O3 P O4 60.000 10.0 3 +CNC sp3_sp3_26 C3R O2 P O3 -60.000 10.0 3 +CNC sp3_sp3_27 C25 C2 C3 C30 60.000 10.0 3 +CNC sp3_sp3_28 C26 C2 C25 H251 60.000 10.0 3 +CNC sp3_sp3_29 C25 C2 C26 C27 60.000 10.0 3 +CNC sp3_sp3_30 C2R C3R O2 P 180.000 10.0 3 +CNC sp3_sp3_31 O7R C2R C3R O2 60.000 10.0 3 +CNC sp3_sp3_32 O2 C3R C4R C5R 180.000 10.0 3 +CNC sp3_sp3_33 C3R C2R O7R HOR7 180.000 10.0 3 +CNC sp3_sp3_34 O6R C1R C2R O7R 60.000 10.0 3 +CNC sp3_sp3_35 C2R C1R O6R C4R 60.000 10.0 3 +CNC sp2_sp3_18 C8B N1B C1R C2R 150.000 20.0 6 +CNC sp3_sp3_36 C5R C4R O6R C1R 180.000 10.0 3 +CNC sp3_sp3_37 C3R C4R C5R O8R 180.000 10.0 3 +CNC sp3_sp3_38 C4R C5R O8R HOR8 180.000 10.0 3 +CNC const_0 C9B C8B N1B C1R 180.000 0.0 1 +CNC const_1 N3B C2B N1B C1R 180.000 0.0 1 +CNC const_2 N1B C8B C9B N3B 0.000 0.0 1 +CNC const_3 C6B C7B C8B N1B 180.000 0.0 1 +CNC const_4 N1B C2B N3B C9B 0.000 0.0 1 +CNC const_5 C8B C9B N3B C2B 0.000 0.0 1 +CNC const_6 C5B C4B C9B C8B 0.000 0.0 1 +CNC const_7 C9B C4B C5B C5M 180.000 0.0 1 +CNC sp2_sp3_19 C4B C5B C5M HM51 150.000 20.0 6 +CNC const_8 C5M C5B C6B C6M 0.000 0.0 1 +CNC sp2_sp3_20 C5B C6B C6M HM61 150.000 20.0 6 +CNC const_9 C6M C6B C7B C8B 180.000 0.0 1 +CNC sp2_sp3_21 O28 C27 C26 C2 120.000 20.0 6 +CNC sp2_sp2_19 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1283,23 +1269,39 @@ CNC chir_2 C2 C1 C3 C26 positive CNC chir_3 C3 C4 C2 C30 positive CNC chir_4 C7 C6 C8 C37 positive CNC chir_5 C8 C9 C7 C41 positive -CNC chir_6 C13 C14 C12 C48 positive -CNC chir_7 C17 C16 C18 C55 negative -CNC chir_8 C18 C19 C17 C60 negative -CNC chir_9 C19 N24 C1 C18 negative -CNC chir_10 C2P O3 C1P C3P negative -CNC chir_11 P O2 O3 O5 both -CNC chir_12 C3R O2 C4R C2R positive -CNC chir_13 C2R O7R C1R C3R negative -CNC chir_14 C1R O6R N1B C2R positive -CNC chir_15 C4R O6R C3R C5R negative -CNC chir_16 C12 C11 C13 C46 both +CNC chir_6 C12 C11 C13 C46 both +CNC chir_7 C13 C14 C12 C48 positive +CNC chir_8 C17 C16 C18 C55 negative +CNC chir_9 C18 C19 C17 C60 negative +CNC chir_10 C19 N24 C1 C18 negative +CNC chir_11 C2P O3 C1P C3P negative +CNC chir_12 P O2 O3 O5 both +CNC chir_13 C3R O2 C4R C2R positive +CNC chir_14 C2R O7R C1R C3R negative +CNC chir_15 C1R O6R N1B C2R positive +CNC chir_16 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CNC plan-26 CO 0.060 +CNC plan-26 N21 0.060 +CNC plan-26 C1 0.060 +CNC plan-26 C4 0.060 +CNC plan-27 CO 0.060 +CNC plan-27 N22 0.060 +CNC plan-27 C6 0.060 +CNC plan-27 C9 0.060 +CNC plan-28 CO 0.060 +CNC plan-28 N23 0.060 +CNC plan-28 C11 0.060 +CNC plan-28 C14 0.060 +CNC plan-29 CO 0.060 +CNC plan-29 N24 0.060 +CNC plan-29 C16 0.060 +CNC plan-29 C19 0.060 CNC plan-1 C1R 0.020 CNC plan-1 C2B 0.020 CNC plan-1 C4B 0.020 @@ -1461,14 +1463,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CNC acedrg 287 "dictionary generator" -CNC acedrg_database 12 "data source" -CNC rdkit 2019.09.1 "Chemoinformatics tool" -CNC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CNC servalcat 0.4.62 'optimization tool' +CNC acedrg 311 'dictionary generator' +CNC 'acedrg_database' 12 'data source' +CNC rdkit 2019.09.1 'Chemoinformatics tool' +CNC servalcat 0.4.93 'optimization tool' +CNC metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CNF.cif b/c/CNF.cif index 7cccb38c4f..d6ea72f51d 100644 --- a/c/CNF.cif +++ b/c/CNF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CNF CNF "OXO-IRON CLUSTER 3" NON-POLYMER 21 12 . data_comp_CNF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,30 +20,30 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CNF FE1 FE1 FE FE 7.00 -22.568 28.190 12.992 -CNF FE2 FE2 FE FE 8.00 -24.855 29.233 14.713 -CNF FE3 FE3 FE FE 8.00 -25.062 26.334 14.899 -CNF OU OU O O -2 -24.384 27.663 13.529 -CNF O3A O3A O O -1 -25.763 25.039 16.311 -CNF O3B O3B O O -1 -24.393 24.776 13.766 -CNF O3U O3U O O -1 -26.861 26.257 13.939 -CNF O23 O23 O O -2 -25.709 27.915 15.985 -CNF O13 O13 O O -1 -23.265 26.408 15.861 -CNF O12 O12 O O -2 -22.969 29.690 14.148 -CNF O1A O1A O O -1 -21.070 27.688 14.066 -CNF O1B O1B O O -1 -22.303 29.388 11.426 -CNF O1U O1U O O -1 -22.364 26.491 11.809 -CNF O2A O2A O O -1 -24.301 29.848 16.556 -CNF O2B O2B O O -1 -26.629 29.281 13.747 -CNF H3A H3A H H 0 -26.629 25.069 16.326 -CNF H3B H3B H H 0 -25.069 24.351 13.431 -CNF H3U H3U H H 0 -27.499 26.377 14.512 -CNF H13 H13 H H 0 -23.395 26.547 16.706 -CNF H1A H1A H H 0 -21.217 27.912 14.890 -CNF H1B H1B H H 0 -23.074 29.606 11.096 -CNF H1U H1U H H 0 -23.147 26.165 11.635 -CNF H2A H2A H H 0 -25.006 30.045 17.019 -CNF H2B H2B H H 0 -27.273 29.283 14.326 +CNF FE1 FE1 FE FE 7.00 -22.574 27.754 13.096 +CNF FE2 FE2 FE FE 8.00 -24.742 29.260 14.900 +CNF FE3 FE3 FE FE 8.00 -25.266 26.262 14.536 +CNF OU OU O O -2 -24.565 27.809 13.452 +CNF O3A O3A O O -1 -26.075 24.884 15.805 +CNF O3B O3B O O -1 -25.076 24.891 13.037 +CNF O3U O3U O O -1 -27.141 26.725 13.871 +CNF O23 O23 O O -2 -25.334 27.804 15.881 +CNF O13 O13 O O -1 -23.437 25.760 15.246 +CNF O12 O12 O O -2 -22.721 29.123 14.661 +CNF O1A O1A O O -1 -21.043 26.934 13.893 +CNF O1B O1B O O -1 -22.064 29.158 11.782 +CNF O1U O1U O O -1 -22.724 26.308 11.609 +CNF O2A O2A O O -1 -24.507 31.022 15.960 +CNF O2B O2B O O -1 -26.534 29.919 14.107 +CNF H3A H3A H H 0 -26.938 24.910 15.748 +CNF H3B H3B H H 0 -25.862 24.637 12.777 +CNF H3U H3U H H 0 -27.664 26.857 14.548 +CNF H13 H13 H H 0 -23.526 25.213 15.911 +CNF H1A H1A H H 0 -21.123 26.073 13.851 +CNF H1B H1B H H 0 -22.779 29.520 11.454 +CNF H1U H1U H H 0 -23.531 26.299 11.297 +CNF H2A H2A H H 0 -25.285 31.345 16.161 +CNF H2B H2B H H 0 -27.191 29.558 14.540 loop_ _chem_comp_tree.comp_id @@ -115,22 +114,22 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CNF FE1 OU SING n 1.99 0.08 1.99 0.08 -CNF FE1 O12 SING n 2.08 0.19 2.08 0.19 -CNF FE1 O1A SING n 1.91 0.02 1.91 0.02 -CNF FE1 O1B SING n 1.99 0.08 1.99 0.08 -CNF FE1 O1U SING n 2.08 0.19 2.08 0.19 -CNF FE2 OU SING n 2.02 0.02 2.02 0.02 -CNF FE2 O23 SING n 2.02 0.02 2.02 0.02 -CNF FE2 O12 SING n 2.02 0.02 2.02 0.02 -CNF FE2 O2A SING n 2.02 0.02 2.02 0.02 -CNF FE2 O2B SING n 2.02 0.02 2.02 0.02 -CNF FE3 OU SING n 2.04 0.08 2.04 0.08 -CNF FE3 O3A SING n 2.04 0.08 2.04 0.08 -CNF FE3 O3B SING n 2.04 0.08 2.04 0.08 -CNF FE3 O3U SING n 2.04 0.08 2.04 0.08 -CNF FE3 O23 SING n 2.04 0.08 2.04 0.08 -CNF FE3 O13 SING n 2.04 0.08 2.04 0.08 +CNF FE1 OU SINGLE n 1.99 0.08 1.99 0.08 +CNF FE1 O12 SINGLE n 2.08 0.19 2.08 0.19 +CNF FE1 O1A SINGLE n 1.91 0.02 1.91 0.02 +CNF FE1 O1B SINGLE n 1.99 0.08 1.99 0.08 +CNF FE1 O1U SINGLE n 2.08 0.19 2.08 0.19 +CNF FE2 OU SINGLE n 2.07 0.15 2.07 0.15 +CNF FE2 O23 SINGLE n 1.84 0.04 1.84 0.04 +CNF FE2 O12 SINGLE n 2.07 0.15 2.07 0.15 +CNF FE2 O2A SINGLE n 2.07 0.15 2.07 0.15 +CNF FE2 O2B SINGLE n 2.07 0.15 2.07 0.15 +CNF FE3 OU SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O3A SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O3B SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O3U SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O23 SINGLE n 2.04 0.08 2.04 0.08 +CNF FE3 O13 SINGLE n 2.04 0.08 2.04 0.08 CNF O3A H3A SINGLE n 0.972 0.0180 0.866 0.0200 CNF O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 CNF O3U H3U SINGLE n 0.972 0.0180 0.866 0.0200 @@ -148,64 +147,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CNF FE1 O1A H1A 109.47 5.0 -CNF FE1 O1B H1B 109.47 5.0 -CNF FE1 O1U H1U 109.47 5.0 -CNF FE2 O2A H2A 109.47 5.0 -CNF FE2 O2B H2B 109.47 5.0 -CNF FE3 O3A H3A 109.47 5.0 -CNF FE3 O3B H3B 109.47 5.0 -CNF FE3 O3U H3U 109.47 5.0 -CNF FE3 O13 H13 109.47 5.0 -CNF OU FE1 O12 89.951 7.807 -CNF OU FE1 O1U 89.951 7.807 -CNF OU FE1 O1A 119.025 12.095 -CNF OU FE1 O1B 119.025 12.095 -CNF O12 FE1 O1U 172.714 8.077 -CNF O12 FE1 O1A 89.951 7.807 -CNF O12 FE1 O1B 89.951 7.807 -CNF O1U FE1 O1A 89.951 7.807 -CNF O1U FE1 O1B 89.951 7.807 -CNF O1A FE1 O1B 119.025 12.095 -CNF OU FE2 O23 86.833 4.112 -CNF OU FE2 O12 75.703 4.373 -CNF OU FE2 O2B 86.833 4.112 -CNF OU FE2 O2A 133.236 9.201 -CNF O23 FE2 O12 133.236 9.201 -CNF O23 FE2 O2B 86.833 4.112 -CNF O23 FE2 O2A 75.703 4.373 -CNF O12 FE2 O2B 133.236 9.201 -CNF O12 FE2 O2A 86.833 4.112 -CNF O2B FE2 O2A 133.236 9.201 -CNF O3B FE3 O3U 90.016 6.122 -CNF O3B FE3 OU 90.016 6.122 -CNF O3B FE3 O23 180.0 10.177 -CNF O3B FE3 O13 90.016 6.122 -CNF O3B FE3 O3A 90.016 6.122 -CNF O3U FE3 OU 90.016 6.122 -CNF O3U FE3 O23 90.016 6.122 -CNF O3U FE3 O13 180.0 10.177 -CNF O3U FE3 O3A 90.016 6.122 -CNF OU FE3 O23 90.016 6.122 -CNF OU FE3 O13 90.016 6.122 -CNF OU FE3 O3A 180.0 10.177 -CNF O23 FE3 O13 90.016 6.122 -CNF O23 FE3 O3A 90.016 6.122 -CNF O13 FE3 O3A 90.016 6.122 +CNF FE1 OU FE2 109.47 5.0 +CNF FE1 OU FE3 109.47 5.0 +CNF FE1 O12 FE2 109.47 5.0 +CNF FE1 O1A H1A 109.47 5.0 +CNF FE1 O1B H1B 109.47 5.0 +CNF FE1 O1U H1U 109.47 5.0 +CNF FE2 OU FE3 109.47 5.0 +CNF FE2 O23 FE3 109.47 5.0 +CNF FE2 O2A H2A 109.47 5.0 +CNF FE2 O2B H2B 109.47 5.0 +CNF FE3 O3A H3A 109.47 5.0 +CNF FE3 O3B H3B 109.47 5.0 +CNF FE3 O3U H3U 109.47 5.0 +CNF FE3 O13 H13 109.47 5.0 +CNF OU FE1 O12 89.95 7.81 +CNF OU FE1 O1A 119.02 12.09 +CNF OU FE1 O1B 119.02 12.09 +CNF OU FE1 O1U 89.95 7.81 +CNF O12 FE1 O1A 89.95 7.81 +CNF O12 FE1 O1B 89.95 7.81 +CNF O12 FE1 O1U 172.71 8.08 +CNF O1A FE1 O1B 119.02 12.09 +CNF O1A FE1 O1U 89.95 7.81 +CNF O1B FE1 O1U 89.95 7.81 +CNF OU FE2 O23 100.21 12.24 +CNF OU FE2 O12 86.84 6.19 +CNF OU FE2 O2A 153.67 13.35 +CNF OU FE2 O2B 86.84 6.19 +CNF O23 FE2 O12 100.21 12.24 +CNF O23 FE2 O2A 100.21 12.24 +CNF O23 FE2 O2B 100.21 12.24 +CNF O12 FE2 O2A 86.84 6.19 +CNF O12 FE2 O2B 153.67 13.35 +CNF O2A FE2 O2B 86.84 6.19 +CNF OU FE3 O3A 180.0 10.18 +CNF OU FE3 O3B 90.02 6.12 +CNF OU FE3 O3U 90.02 6.12 +CNF OU FE3 O23 90.02 6.12 +CNF OU FE3 O13 90.02 6.12 +CNF O3A FE3 O3B 90.02 6.12 +CNF O3A FE3 O3U 90.02 6.12 +CNF O3A FE3 O23 90.02 6.12 +CNF O3A FE3 O13 90.02 6.12 +CNF O3B FE3 O3U 90.02 6.12 +CNF O3B FE3 O23 180.0 10.18 +CNF O3B FE3 O13 90.02 6.12 +CNF O3U FE3 O23 90.02 6.12 +CNF O3U FE3 O13 180.0 10.18 +CNF O23 FE3 O13 90.02 6.12 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CNF acedrg 290 "dictionary generator" -CNF acedrg_database 12 "data source" -CNF rdkit 2019.09.1 "Chemoinformatics tool" -CNF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CNF servalcat 0.4.62 'optimization tool' +CNF acedrg 311 'dictionary generator' +CNF 'acedrg_database' 12 'data source' +CNF rdkit 2019.09.1 'Chemoinformatics tool' +CNF servalcat 0.4.93 'optimization tool' +CNF metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/COB.cif b/c/COB.cif index 3e81c982b1..c5991eaa39 100644 --- a/c/COB.cif +++ b/c/COB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level COB COB CO-METHYLCOBALAMIN NON-POLYMER 181 91 . data_comp_COB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,188 +20,188 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COB CO CO CO CO 1.00 4.206 69.586 3.548 -COB N21 N21 N NRD5 0 4.782 70.379 5.172 -COB N22 N22 N NRD5 0 2.495 69.292 4.350 -COB N23 N23 N NRD5 0 3.773 68.517 2.023 -COB N24 N24 N NRD5 0 5.957 70.099 2.984 -COB C1 C1 C CT 0 6.244 70.331 5.396 -COB C20 C20 C CH3 0 6.406 68.965 6.081 -COB C2 C2 C CT 0 6.415 71.689 6.167 -COB C25 C25 C CH3 0 7.649 71.745 7.106 -COB C26 C26 C CH2 0 6.544 72.881 5.140 -COB C27 C27 C C 0 6.573 74.315 5.659 -COB O28 O28 O O 0 5.512 74.946 5.750 -COB N29 N29 N NH2 0 7.737 74.890 5.958 -COB C3 C3 C CH1 0 5.032 71.828 6.931 -COB C30 C30 C CH2 0 4.825 71.328 8.398 -COB C31 C31 C CH2 0 4.872 72.382 9.518 -COB C32 C32 C C 0 5.642 71.957 10.754 -COB O34 O34 O O 0 5.075 71.288 11.626 -COB N33 N33 N NH2 0 6.914 72.320 10.867 -COB C4 C4 C CR5 0 4.075 71.092 6.001 -COB C5 C5 C C 0 2.685 71.101 5.903 -COB C35 C35 C CH3 0 1.923 72.400 6.144 -COB C6 C6 C CR5 0 2.013 69.959 5.448 -COB C7 C7 C CT 0 0.765 69.242 6.008 -COB C36 C36 C CH3 0 0.868 69.129 7.546 -COB C37 C37 C CH2 0 -0.561 69.995 5.608 -COB C38 C38 C C 0 -1.921 69.376 5.902 -COB O39 O39 O O 0 -2.404 69.486 7.035 -COB N40 N40 N NH2 0 -2.580 68.749 4.928 -COB C8 C8 C CH1 0 0.812 67.875 5.227 -COB C41 C41 C CH2 0 1.416 66.598 5.880 -COB C42 C42 C CH2 0 0.912 65.262 5.315 -COB C43 C43 C C 0 1.351 64.055 6.123 -COB O44 O44 O O 0 2.443 63.526 5.885 -COB N45 N45 N NH2 0 0.542 63.597 7.071 -COB C9 C9 C CR5 0 1.656 68.293 4.032 -COB C10 C10 C C1 0 1.633 67.716 2.772 -COB C11 C11 C CR5 0 2.635 67.800 1.793 -COB C12 C12 C CT 0 2.603 67.186 0.391 -COB C46 C46 C CH3 0 1.774 68.091 -0.546 -COB C47 C47 C CH3 0 1.965 65.774 0.382 -COB C13 C13 C CH1 0 4.125 67.251 0.054 -COB C48 C48 C CH2 0 5.089 66.041 0.215 -COB C49 C49 C CH2 0 5.559 65.358 -1.080 -COB C50 C50 C C 0 5.656 63.846 -1.003 -COB O51 O51 O O 0 6.723 63.318 -0.673 -COB N52 N52 N NH2 0 4.578 63.130 -1.301 -COB C14 C14 C CR5 0 4.603 68.401 0.948 -COB C15 C15 C C 0 5.673 69.281 0.753 -COB C53 C53 C CH3 0 5.830 69.944 -0.613 -COB C16 C16 C CR5 0 6.501 69.697 1.823 -COB C17 C17 C CT 0 8.033 69.856 1.901 -COB C54 C54 C CH3 0 8.390 71.273 1.367 -COB C55 C55 C CH2 0 8.883 68.809 1.113 -COB C56 C56 C CH2 0 8.685 67.313 1.416 -COB C57 C57 C C 0 9.459 66.359 0.529 -COB O58 O58 O O 0 9.234 66.335 -0.692 -COB N59 N59 N NH1 0 10.333 65.518 1.120 -COB C18 C18 C CH1 0 8.161 69.727 3.465 -COB C60 C60 C CH2 0 9.398 70.373 4.126 -COB C61 C61 C C 0 9.998 69.645 5.323 -COB O63 O63 O O 0 9.845 68.428 5.491 -COB N62 N62 N NH2 0 10.742 70.367 6.160 -COB C19 C19 C CR5 0 6.791 70.106 3.969 -COB C1P C1P C CH2 0 11.004 64.391 0.484 -COB C2P C2P C CH1 0 10.176 63.110 0.497 -COB C3P C3P C CH3 0 10.670 62.037 -0.449 -COB O3 O3 O O2 0 10.188 62.566 1.847 -COB O4 O4 O O 0 8.607 64.224 2.918 -COB O5 O5 O OP -1 9.372 62.126 4.155 -COB P P P P 0 8.993 62.784 2.871 -COB O2 O2 O O2 0 7.811 61.969 2.140 -COB C3R C3R C CH1 0 7.764 60.543 2.096 -COB C2R C2R C CH1 0 6.656 59.941 2.983 -COB O7R O7R O OH1 0 6.388 60.760 4.107 -COB C1R C1R C CH1 0 5.463 59.804 2.039 -COB O6R O6R O O2 0 5.975 59.851 0.706 -COB C4R C4R C CH1 0 7.394 60.114 0.670 -COB C5R C5R C CH2 0 8.107 58.901 0.106 -COB O8R O8R O OH1 0 7.687 58.634 -1.222 -COB N1B N1B N NR5 0 4.411 60.810 2.166 -COB C8B C8B C CR56 0 3.109 60.612 2.600 -COB C2B C2B C CR15 0 4.512 62.128 1.864 -COB N3B N3B N NRD5 0 3.405 62.800 2.071 -COB C9B C9B C CR56 0 2.486 61.863 2.539 -COB C4B C4B C CR16 0 1.153 62.006 2.917 -COB C5B C5B C CR6 0 0.439 60.903 3.348 -COB C5M C5M C CH3 0 -1.011 61.093 3.756 -COB C6B C6B C CR6 0 1.077 59.625 3.416 -COB C6M C6M C CH3 0 0.336 58.393 3.887 -COB C7B C7B C CR16 0 2.408 59.493 3.038 -COB C1A C1A C CH3 -1 3.538 71.242 2.668 -COB H201 H201 H H 0 7.325 68.812 6.280 -COB H202 H202 H H 0 6.090 68.272 5.502 -COB H203 H203 H H 0 5.906 68.943 6.890 -COB H251 H251 H H 0 7.591 72.532 7.678 -COB H252 H252 H H 0 8.464 71.800 6.580 -COB H253 H253 H H 0 7.686 70.951 7.666 -COB H261 H261 H H 0 5.797 72.817 4.493 -COB H262 H262 H H 0 7.375 72.747 4.620 -COB H291 H291 H H 0 7.755 75.726 6.254 -COB H292 H292 H H 0 8.500 74.441 5.871 -COB H3 H3 H H 0 4.760 72.770 6.899 -COB H301 H301 H H 0 5.497 70.636 8.593 -COB H302 H302 H H 0 3.946 70.887 8.452 -COB H311 H311 H H 0 3.963 72.588 9.780 -COB H312 H312 H H 0 5.267 73.197 9.174 -COB H331 H331 H H 0 7.372 72.077 11.588 -COB H332 H332 H H 0 7.325 72.800 10.240 -COB H351 H351 H H 0 2.524 73.158 6.066 -COB H352 H352 H H 0 1.535 72.386 7.033 -COB H353 H353 H H 0 1.216 72.485 5.485 -COB H361 H361 H H 0 0.765 70.014 7.948 -COB H362 H362 H H 0 1.742 68.771 7.793 -COB H363 H363 H H 0 0.166 68.538 7.883 -COB H371 H371 H H 0 -0.519 70.175 4.655 -COB H372 H372 H H 0 -0.550 70.859 6.046 -COB H401 H401 H H 0 -3.377 68.394 5.091 -COB H402 H402 H H 0 -2.228 68.676 4.115 -COB H8 H8 H H 0 -0.083 67.646 4.866 -COB H411 H411 H H 0 1.221 66.600 6.840 -COB H412 H412 H H 0 2.397 66.625 5.782 -COB H421 H421 H H 0 1.238 65.164 4.408 -COB H422 H422 H H 0 -0.056 65.278 5.281 -COB H451 H451 H H 0 0.790 62.890 7.547 -COB H452 H452 H H 0 -0.244 63.977 7.244 -COB H10 H10 H H 0 0.885 67.173 2.587 -COB H461 H461 H H 0 1.818 67.750 -1.463 -COB H462 H462 H H 0 2.130 69.001 -0.524 -COB H463 H463 H H 0 0.842 68.108 -0.252 -COB H471 H471 H H 0 0.999 65.842 0.522 -COB H472 H472 H H 0 2.348 65.238 1.101 -COB H473 H473 H H 0 2.139 65.337 -0.475 -COB H13 H13 H H 0 4.224 67.585 -0.876 -COB H481 H481 H H 0 4.665 65.365 0.787 -COB H482 H482 H H 0 5.882 66.345 0.691 -COB H491 H491 H H 0 6.432 65.708 -1.310 -COB H492 H492 H H 0 4.955 65.587 -1.802 -COB H521 H521 H H 0 4.622 62.244 -1.262 -COB H522 H522 H H 0 3.811 63.513 -1.539 -COB H531 H531 H H 0 5.027 69.815 -1.142 -COB H532 H532 H H 0 6.587 69.551 -1.076 -COB H533 H533 H H 0 5.983 70.894 -0.495 -COB H541 H541 H H 0 8.145 71.345 0.429 -COB H542 H542 H H 0 9.350 71.435 1.452 -COB H543 H543 H H 0 7.903 71.949 1.877 -COB H551 H551 H H 0 9.828 69.013 1.262 -COB H552 H552 H H 0 8.712 68.936 0.157 -COB H561 H561 H H 0 7.749 67.108 1.340 -COB H562 H562 H H 0 8.935 67.144 2.334 -COB H59 H59 H H 0 10.494 65.645 1.971 -COB H18 H18 H H 0 8.198 68.775 3.706 -COB H601 H601 H H 0 9.165 71.281 4.403 -COB H602 H602 H H 0 10.110 70.455 3.460 -COB H621 H621 H H 0 11.119 69.979 6.864 -COB H622 H622 H H 0 10.861 71.239 6.028 -COB H1P1 H1P1 H H 0 11.853 64.224 0.956 -COB H1P2 H1P2 H H 0 11.218 64.634 -0.448 -COB H2P H2P H H 0 9.249 63.365 0.244 -COB H3P1 H3P1 H H 0 10.097 61.256 -0.381 -COB H3P2 H3P2 H H 0 11.581 61.790 -0.216 -COB H3P3 H3P3 H H 0 10.650 62.372 -1.362 -COB H3R H3R H H 0 8.633 60.163 2.369 -COB H2R H2R H H 0 6.949 59.041 3.277 -COB HOR7 HOR7 H H 0 5.885 60.362 4.651 -COB H1R H1R H H 0 5.063 58.903 2.170 -COB H4R H4R H H 0 7.556 60.875 0.058 -COB H5R1 H5R1 H H 0 7.918 58.120 0.667 -COB H5R2 H5R2 H H 0 9.075 59.057 0.113 -COB HOR8 HOR8 H H 0 8.102 57.956 -1.511 -COB H2B H2B H H 0 5.307 62.510 1.546 -COB H4B H4B H H 0 0.736 62.852 2.872 -COB HM51 HM51 H H 0 -1.582 60.504 3.235 -COB HM52 HM52 H H 0 -1.286 62.013 3.598 -COB HM53 HM53 H H 0 -1.115 60.894 4.702 -COB HM61 HM61 H H 0 0.907 57.609 3.812 -COB HM62 HM62 H H 0 -0.454 58.252 3.339 -COB HM63 HM63 H H 0 0.073 58.502 4.817 -COB H7B H7B H H 0 2.832 58.640 3.080 -COB H1A1 H1A1 H H 0 2.594 71.246 2.693 -COB H1A2 H1A2 H H 0 3.828 71.282 1.770 -COB H1A3 H1A3 H H 0 3.867 71.994 3.137 +COB CO CO CO CO 1.00 3.698 70.816 2.926 +COB N21 N21 N NRD5 1 4.299 70.856 4.717 +COB N22 N22 N NRD5 1 2.017 71.582 3.517 +COB N23 N23 N NRD5 1 3.010 70.418 1.162 +COB N24 N24 N NRD5 1 5.375 70.010 2.484 +COB C1 C1 C CT 0 5.503 70.011 4.931 +COB C20 C20 C CH3 0 4.888 68.623 5.181 +COB C2 C2 C CT 0 6.158 70.849 6.093 +COB C25 C25 C CH3 0 7.072 70.034 7.051 +COB C26 C26 C CH2 0 6.984 72.076 5.533 +COB C27 C27 C C 0 7.661 73.032 6.510 +COB O28 O28 O O 0 7.061 74.050 6.876 +COB N29 N29 N NH2 0 8.910 72.794 6.910 +COB C3 C3 C CH1 0 4.899 71.453 6.836 +COB C30 C30 C CH2 0 4.172 70.726 8.015 +COB C31 C31 C CH2 0 4.440 71.294 9.418 +COB C32 C32 C C 0 3.913 70.437 10.554 +COB O34 O34 O O 0 2.697 70.405 10.778 +COB N33 N33 N NH2 0 4.775 69.743 11.289 +COB C4 C4 C CR5 0 3.948 71.691 5.666 +COB C5 C5 C C 0 2.877 72.600 5.575 +COB C35 C35 C CH3 0 2.858 73.783 6.546 +COB C6 C6 C CR5 0 1.816 72.402 4.639 +COB C7 C7 C CT 0 0.374 72.979 4.594 +COB C36 C36 C CH3 0 -0.304 73.138 5.978 +COB C37 C37 C CH2 0 0.427 74.372 3.856 +COB C38 C38 C C 0 -0.858 75.130 3.556 +COB O39 O39 O O 0 -1.316 75.907 4.402 +COB N40 N40 N NH2 0 -1.450 74.968 2.373 +COB C8 C8 C CH1 0 -0.342 71.913 3.691 +COB C41 C41 C CH2 0 -0.993 70.644 4.316 +COB C42 C42 C CH2 0 -2.114 69.992 3.491 +COB C43 C43 C C 0 -2.915 68.958 4.261 +COB O44 O44 O O 0 -2.469 67.812 4.385 +COB N45 N45 N NH2 0 -4.081 69.315 4.787 +COB C9 C9 C CR5 0 0.846 71.490 2.845 +COB C10 C10 C C1 0 0.715 71.060 1.559 +COB C11 C11 C CR5 0 1.717 70.613 0.728 +COB C12 C12 C CT 0 1.558 70.405 -0.782 +COB C46 C46 C CH3 0 1.796 71.740 -1.523 +COB C47 C47 C CH3 0 0.164 69.870 -1.200 +COB C13 C13 C CH1 0 2.724 69.392 -0.959 +COB C48 C48 C CH2 0 2.563 67.853 -0.786 +COB C49 C49 C CH2 0 2.522 67.043 -2.091 +COB C50 C50 C C 0 1.960 65.643 -1.932 +COB O51 O51 O O 0 2.671 64.751 -1.455 +COB N52 N52 N NH2 0 0.710 65.410 -2.316 +COB C14 C14 C CR5 0 3.720 69.886 0.102 +COB C15 C15 C C 0 5.127 69.751 0.076 +COB C53 C53 C CH3 0 5.770 69.576 -1.304 +COB C16 C16 C CR5 0 5.918 69.689 1.286 +COB C17 C17 C CT 0 7.405 69.323 1.506 +COB C54 C54 C CH3 0 8.235 70.567 1.074 +COB C55 C55 C CH2 0 7.961 68.060 0.767 +COB C56 C56 C CH2 0 7.115 66.770 0.744 +COB C57 C57 C C 0 7.852 65.607 0.117 +COB O58 O58 O O 0 7.569 65.261 -1.040 +COB N59 N59 N NH1 0 8.783 64.974 0.857 +COB C18 C18 C CH1 0 7.391 69.082 3.065 +COB C60 C60 C CH2 0 8.734 69.267 3.813 +COB C61 C61 C C 0 9.404 67.994 4.308 +COB O63 O63 O O 0 9.475 66.989 3.590 +COB N62 N62 N NH2 0 9.961 68.017 5.519 +COB C19 C19 C CR5 0 6.126 69.778 3.516 +COB C1P C1P C CH2 0 9.674 63.914 0.395 +COB C2P C2P C CH1 0 9.160 62.500 0.670 +COB C3P C3P C CH3 0 9.526 61.466 -0.372 +COB O3 O3 O O2 0 9.726 62.082 1.945 +COB O4 O4 O O 0 7.446 62.208 3.145 +COB O5 O5 O OP -1 9.650 62.081 4.414 +COB P P P P 0 8.848 61.704 3.214 +COB O2 O2 O O2 0 8.789 60.104 3.042 +COB C3R C3R C CH1 0 9.868 59.247 3.413 +COB C2R C2R C CH1 0 9.665 58.553 4.776 +COB O7R O7R O OH1 0 8.901 59.351 5.661 +COB C1R C1R C CH1 0 9.006 57.220 4.416 +COB O6R O6R O O2 0 9.280 56.985 3.033 +COB C4R C4R C CH1 0 9.949 58.097 2.401 +COB C5R C5R C CH2 0 11.332 57.656 1.965 +COB O8R O8R O OH1 0 11.258 56.632 0.987 +COB N1B N1B N NR5 0 7.562 57.083 4.614 +COB C8B C8B C CR56 0 6.921 56.021 5.237 +COB C2B C2B C CR15 0 6.577 57.921 4.197 +COB N3B N3B N NRD5 0 5.372 57.517 4.519 +COB C9B C9B C CR56 0 5.552 56.303 5.177 +COB C4B C4B C CR16 0 4.623 55.423 5.728 +COB C5B C5B C CR6 0 5.056 54.256 6.330 +COB C5M C5M C CH3 0 4.018 53.319 6.921 +COB C6B C6B C CR6 0 6.454 53.968 6.398 +COB C6M C6M C CH3 0 6.973 52.707 7.054 +COB C7B C7B C CR16 0 7.373 54.855 5.849 +COB C1A C1A C CH3 -1 4.404 72.569 2.408 +COB H201 H201 H H 0 5.582 67.981 5.307 +COB H202 H202 H H 0 4.349 68.364 4.435 +COB H203 H203 H H 0 4.340 68.641 5.955 +COB H251 H251 H H 0 7.268 70.561 7.847 +COB H252 H252 H H 0 7.909 69.813 6.613 +COB H253 H253 H H 0 6.632 69.210 7.321 +COB H261 H261 H H 0 6.390 72.619 4.957 +COB H262 H262 H H 0 7.691 71.728 4.939 +COB H291 H291 H H 0 9.302 73.343 7.487 +COB H292 H292 H H 0 9.360 72.093 6.599 +COB H3 H3 H H 0 5.159 72.338 7.167 +COB H301 H301 H H 0 4.418 69.776 8.015 +COB H302 H302 H H 0 3.200 70.770 7.855 +COB H311 H311 H H 0 4.031 72.169 9.478 +COB H312 H312 H H 0 5.396 71.410 9.531 +COB H331 H331 H H 0 4.470 69.247 11.958 +COB H332 H332 H H 0 5.651 69.757 11.132 +COB H351 H351 H H 0 3.758 74.119 6.674 +COB H352 H352 H H 0 2.497 73.494 7.399 +COB H353 H353 H H 0 2.312 74.499 6.191 +COB H361 H361 H H 0 0.003 73.955 6.411 +COB H362 H362 H H 0 -0.076 72.375 6.544 +COB H363 H363 H H 0 -1.275 73.186 5.871 +COB H371 H371 H H 0 0.894 74.249 3.015 +COB H372 H372 H H 0 0.983 74.962 4.387 +COB H401 H401 H H 0 -2.197 75.410 2.188 +COB H402 H402 H H 0 -1.105 74.419 1.764 +COB H8 H8 H H 0 -1.009 72.353 3.102 +COB H411 H411 H H 0 -1.369 70.869 5.192 +COB H412 H412 H H 0 -0.291 69.969 4.467 +COB H421 H421 H H 0 -1.721 69.565 2.716 +COB H422 H422 H H 0 -2.716 70.681 3.174 +COB H451 H451 H H 0 -4.556 68.713 5.235 +COB H452 H452 H H 0 -4.402 70.142 4.709 +COB H10 H10 H H 0 -0.162 71.092 1.213 +COB H461 H461 H H 0 1.825 71.584 -2.488 +COB H462 H462 H H 0 2.642 72.133 -1.236 +COB H463 H463 H H 0 1.072 72.366 -1.319 +COB H471 H471 H H 0 -0.505 70.579 -1.120 +COB H472 H472 H H 0 -0.093 69.132 -0.616 +COB H473 H473 H H 0 0.194 69.555 -2.125 +COB H13 H13 H H 0 3.120 69.546 -1.856 +COB H481 H481 H H 0 1.742 67.669 -0.277 +COB H482 H482 H H 0 3.315 67.514 -0.247 +COB H491 H491 H H 0 3.423 66.975 -2.438 +COB H492 H492 H H 0 1.991 67.521 -2.745 +COB H521 H521 H H 0 0.377 64.591 -2.231 +COB H522 H522 H H 0 0.191 66.049 -2.656 +COB H531 H531 H H 0 5.330 70.153 -1.948 +COB H532 H532 H H 0 5.681 68.652 -1.586 +COB H533 H533 H H 0 6.707 69.812 -1.278 +COB H541 H541 H H 0 8.014 70.813 0.165 +COB H542 H542 H H 0 9.191 70.371 1.116 +COB H543 H543 H H 0 8.033 71.321 1.663 +COB H551 H551 H H 0 8.827 67.832 1.159 +COB H552 H552 H H 0 8.140 68.300 -0.164 +COB H561 H561 H H 0 6.301 66.933 0.247 +COB H562 H562 H H 0 6.863 66.527 1.645 +COB H59 H59 H H 0 8.855 65.222 1.695 +COB H18 H18 H H 0 7.140 68.146 3.247 +COB H601 H601 H H 0 8.590 69.847 4.574 +COB H602 H602 H H 0 9.378 69.726 3.243 +COB H621 H621 H H 0 10.349 67.288 5.841 +COB H622 H622 H H 0 9.963 68.760 6.009 +COB H1P1 H1P1 H H 0 10.546 64.026 0.842 +COB H1P2 H1P2 H H 0 9.821 64.026 -0.574 +COB H2P H2P H H 0 8.170 62.558 0.734 +COB H3P1 H3P1 H H 0 9.154 60.605 -0.118 +COB H3P2 H3P2 H H 0 10.493 61.394 -0.435 +COB H3P3 H3P3 H H 0 9.164 61.731 -1.236 +COB H3R H3R H H 0 10.714 59.756 3.440 +COB H2R H2R H H 0 10.561 58.379 5.162 +COB HOR7 HOR7 H H 0 8.908 59.024 6.436 +COB H1R H1R H H 0 9.467 56.505 4.928 +COB H4R H4R H H 0 9.438 58.350 1.591 +COB H5R1 H5R1 H H 0 11.828 57.324 2.742 +COB H5R2 H5R2 H H 0 11.820 58.421 1.594 +COB HOR8 HOR8 H H 0 12.042 56.407 0.763 +COB H2B H2B H H 0 6.754 58.722 3.746 +COB H4B H4B H H 0 3.701 55.617 5.680 +COB HM51 HM51 H H 0 4.106 52.435 6.526 +COB HM52 HM52 H H 0 3.123 53.652 6.740 +COB HM53 HM53 H H 0 4.140 53.257 7.883 +COB HM61 HM61 H H 0 7.939 52.651 6.957 +COB HM62 HM62 H H 0 6.575 51.926 6.632 +COB HM63 HM63 H H 0 6.753 52.713 8.001 +COB H7B H7B H H 0 8.306 54.659 5.892 +COB H1A1 H1A1 H H 0 3.689 73.134 2.157 +COB H1A2 H1A2 H H 0 4.996 72.468 1.679 +COB H1A3 H1A3 H H 0 4.866 72.952 3.138 loop_ _chem_comp_tree.comp_id @@ -600,11 +599,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COB CO N21 SING n 1.91 0.02 1.91 0.02 -COB CO N22 SING n 1.91 0.02 1.91 0.02 -COB CO N23 SING n 1.91 0.02 1.91 0.02 -COB CO N24 SING n 1.91 0.02 1.91 0.02 -COB CO C1A SING n 1.95 0.04 1.95 0.04 +COB CO N21 SINGLE n 1.91 0.02 1.91 0.02 +COB CO N22 SINGLE n 1.91 0.02 1.91 0.02 +COB CO N23 SINGLE n 1.91 0.02 1.91 0.02 +COB CO N24 SINGLE n 1.91 0.02 1.91 0.02 +COB CO C1A SINGLE n 1.95 0.04 1.95 0.04 COB N21 C1 SINGLE n 1.476 0.0100 1.476 0.0100 COB N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 COB N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 @@ -800,362 +799,370 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -COB CO C1A H1A1 109.47 5.0 -COB CO C1A H1A2 109.47 5.0 -COB CO C1A H1A3 109.47 5.0 -COB C1 N21 C4 108.128 3.00 -COB C6 N22 C9 108.742 1.50 -COB C11 N23 C14 108.742 1.50 -COB C16 N24 C19 106.295 3.00 -COB N21 C1 C20 110.055 3.00 -COB N21 C1 C2 104.755 3.00 -COB N21 C1 C19 110.385 3.00 -COB C20 C1 C2 113.530 3.00 -COB C20 C1 C19 111.549 3.00 -COB C2 C1 C19 112.049 3.00 -COB C1 C20 H201 109.468 1.50 -COB C1 C20 H202 109.468 1.50 -COB C1 C20 H203 109.468 1.50 -COB H201 C20 H202 109.496 2.13 -COB H201 C20 H203 109.496 2.13 -COB H202 C20 H203 109.496 2.13 -COB C1 C2 C25 113.530 3.00 -COB C1 C2 C26 113.530 3.00 -COB C1 C2 C3 104.595 3.00 -COB C25 C2 C26 110.191 1.50 -COB C25 C2 C3 114.132 1.50 -COB C26 C2 C3 107.144 1.50 -COB C2 C25 H251 109.469 1.50 -COB C2 C25 H252 109.469 1.50 -COB C2 C25 H253 109.469 1.50 -COB H251 C25 H252 109.332 1.58 -COB H251 C25 H253 109.332 1.58 -COB H252 C25 H253 109.332 1.58 -COB C2 C26 C27 115.051 1.50 -COB C2 C26 H261 108.507 1.50 -COB C2 C26 H262 108.507 1.50 -COB C27 C26 H261 108.462 1.50 -COB C27 C26 H262 108.462 1.50 -COB H261 C26 H262 107.490 1.50 -COB C26 C27 O28 121.175 2.80 -COB C26 C27 N29 116.762 3.00 -COB O28 C27 N29 122.063 1.50 -COB C27 N29 H291 119.975 1.50 -COB C27 N29 H292 119.975 1.50 -COB H291 N29 H292 120.050 3.00 -COB C2 C3 C30 118.950 1.50 -COB C2 C3 C4 103.889 3.00 -COB C2 C3 H3 108.277 1.50 -COB C30 C3 C4 111.549 3.00 -COB C30 C3 H3 109.515 1.50 -COB C4 C3 H3 111.033 3.00 -COB C3 C30 C31 114.209 3.00 -COB C3 C30 H301 108.813 1.50 -COB C3 C30 H302 108.813 1.50 -COB C31 C30 H301 108.703 1.50 -COB C31 C30 H302 108.703 1.50 -COB H301 C30 H302 107.711 1.50 -COB C30 C31 C32 113.468 3.00 -COB C30 C31 H311 108.869 1.50 -COB C30 C31 H312 108.869 1.50 -COB C32 C31 H311 108.867 1.50 -COB C32 C31 H312 108.867 1.50 -COB H311 C31 H312 107.930 1.50 -COB C31 C32 O34 120.409 1.50 -COB C31 C32 N33 117.063 2.62 -COB O34 C32 N33 122.527 1.50 -COB C32 N33 H331 119.917 2.87 -COB C32 N33 H332 119.917 2.87 -COB H331 N33 H332 120.165 3.00 -COB N21 C4 C3 112.289 2.95 -COB N21 C4 C5 123.194 3.00 -COB C3 C4 C5 124.518 3.00 -COB C4 C5 C35 118.925 1.50 -COB C4 C5 C6 122.150 3.00 -COB C35 C5 C6 118.925 1.50 -COB C5 C35 H351 109.470 1.50 -COB C5 C35 H352 109.470 1.50 -COB C5 C35 H353 109.470 1.50 -COB H351 C35 H352 109.470 1.50 -COB H351 C35 H353 109.470 1.50 -COB H352 C35 H353 109.470 1.50 -COB N22 C6 C5 123.098 1.50 -COB N22 C6 C7 112.181 1.50 -COB C5 C6 C7 124.721 3.00 -COB C6 C7 C36 110.864 1.70 -COB C6 C7 C37 111.549 3.00 -COB C6 C7 C8 103.889 3.00 -COB C36 C7 C37 110.778 1.50 -COB C36 C7 C8 111.605 1.50 -COB C37 C7 C8 106.147 3.00 -COB C7 C36 H361 109.463 1.50 -COB C7 C36 H362 109.463 1.50 -COB C7 C36 H363 109.463 1.50 -COB H361 C36 H362 109.332 1.58 -COB H361 C36 H363 109.332 1.58 -COB H362 C36 H363 109.332 1.58 -COB C7 C37 C38 115.438 2.39 -COB C7 C37 H371 108.418 1.50 -COB C7 C37 H372 108.418 1.50 -COB C38 C37 H371 108.462 1.50 -COB C38 C37 H372 108.462 1.50 -COB H371 C37 H372 107.490 1.50 -COB C37 C38 O39 121.175 2.80 -COB C37 C38 N40 116.762 3.00 -COB O39 C38 N40 122.063 1.50 -COB C38 N40 H401 119.975 1.50 -COB C38 N40 H402 119.975 1.50 -COB H401 N40 H402 120.050 3.00 -COB C7 C8 C41 114.479 1.67 -COB C7 C8 C9 103.889 3.00 -COB C7 C8 H8 110.439 1.50 -COB C41 C8 C9 111.549 3.00 -COB C41 C8 H8 109.515 1.50 -COB C9 C8 H8 111.033 3.00 -COB C8 C41 C42 114.209 3.00 -COB C8 C41 H411 108.813 1.50 -COB C8 C41 H412 108.813 1.50 -COB C42 C41 H411 108.703 1.50 -COB C42 C41 H412 108.703 1.50 -COB H411 C41 H412 107.711 1.50 -COB C41 C42 C43 113.468 3.00 -COB C41 C42 H421 108.869 1.50 -COB C41 C42 H422 108.869 1.50 -COB C43 C42 H421 108.867 1.50 -COB C43 C42 H422 108.867 1.50 -COB H421 C42 H422 107.930 1.50 -COB C42 C43 O44 120.409 1.50 -COB C42 C43 N45 117.063 2.62 -COB O44 C43 N45 122.527 1.50 -COB C43 N45 H451 119.917 2.87 -COB C43 N45 H452 119.917 2.87 -COB H451 N45 H452 120.165 3.00 -COB N22 C9 C8 113.183 1.78 -COB N22 C9 C10 123.425 3.00 -COB C8 C9 C10 123.392 3.00 -COB C9 C10 C11 124.283 3.00 -COB C9 C10 H10 117.859 2.75 -COB C11 C10 H10 117.859 2.75 -COB N23 C11 C10 123.534 3.00 -COB N23 C11 C12 113.814 1.50 -COB C10 C11 C12 122.652 2.57 -COB C11 C12 C46 110.864 1.70 -COB C11 C12 C47 110.864 1.70 -COB C11 C12 C13 103.889 3.00 -COB C46 C12 C47 109.315 1.50 -COB C46 C12 C13 112.404 3.00 -COB C47 C12 C13 112.404 3.00 -COB C12 C46 H461 109.464 1.50 -COB C12 C46 H462 109.464 1.50 -COB C12 C46 H463 109.464 1.50 -COB H461 C46 H462 109.332 1.58 -COB H461 C46 H463 109.332 1.58 -COB H462 C46 H463 109.332 1.58 -COB C12 C47 H471 109.464 1.50 -COB C12 C47 H472 109.464 1.50 -COB C12 C47 H473 109.464 1.50 -COB H471 C47 H472 109.332 1.58 -COB H471 C47 H473 109.332 1.58 -COB H472 C47 H473 109.332 1.58 -COB C12 C13 C48 115.886 3.00 -COB C12 C13 C14 103.889 3.00 -COB C12 C13 H13 110.273 1.50 -COB C48 C13 C14 111.549 3.00 -COB C48 C13 H13 109.515 1.50 -COB C14 C13 H13 111.033 3.00 -COB C13 C48 C49 114.209 3.00 -COB C13 C48 H481 108.813 1.50 -COB C13 C48 H482 108.813 1.50 -COB C49 C48 H481 108.703 1.50 -COB C49 C48 H482 108.703 1.50 -COB H481 C48 H482 107.711 1.50 -COB C48 C49 C50 113.468 3.00 -COB C48 C49 H491 108.869 1.50 -COB C48 C49 H492 108.869 1.50 -COB C50 C49 H491 108.867 1.50 -COB C50 C49 H492 108.867 1.50 -COB H491 C49 H492 107.930 1.50 -COB C49 C50 O51 120.409 1.50 -COB C49 C50 N52 117.063 2.62 -COB O51 C50 N52 122.527 1.50 -COB C50 N52 H521 119.917 2.87 -COB C50 N52 H522 119.917 2.87 -COB H521 N52 H522 120.165 3.00 -COB N23 C14 C13 111.833 1.78 -COB N23 C14 C15 123.272 1.50 -COB C13 C14 C15 124.895 3.00 -COB C14 C15 C53 118.925 1.50 -COB C14 C15 C16 122.150 3.00 -COB C53 C15 C16 118.925 1.50 -COB C15 C53 H531 109.470 1.50 -COB C15 C53 H532 109.470 1.50 -COB C15 C53 H533 109.470 1.50 -COB H531 C53 H532 109.470 1.50 -COB H531 C53 H533 109.470 1.50 -COB H532 C53 H533 109.470 1.50 -COB N24 C16 C15 123.098 1.50 -COB N24 C16 C17 112.181 1.50 -COB C15 C16 C17 124.721 3.00 -COB C16 C17 C54 110.864 1.70 -COB C16 C17 C55 111.549 3.00 -COB C16 C17 C18 103.889 3.00 -COB C54 C17 C55 109.774 1.50 -COB C54 C17 C18 113.530 3.00 -COB C55 C17 C18 113.530 3.00 -COB C17 C54 H541 109.463 1.50 -COB C17 C54 H542 109.463 1.50 -COB C17 C54 H543 109.463 1.50 -COB H541 C54 H542 109.332 1.58 -COB H541 C54 H543 109.332 1.58 -COB H542 C54 H543 109.332 1.58 -COB C17 C55 C56 115.629 1.50 -COB C17 C55 H551 108.531 1.50 -COB C17 C55 H552 108.531 1.50 -COB C56 C55 H551 108.376 1.50 -COB C56 C55 H552 108.376 1.50 -COB H551 C55 H552 107.571 1.50 -COB C55 C56 C57 113.194 3.00 -COB C55 C56 H561 109.494 1.50 -COB C55 C56 H562 109.494 1.50 -COB C57 C56 H561 109.407 1.50 -COB C57 C56 H562 109.407 1.50 -COB H561 C56 H562 107.930 1.50 -COB C56 C57 O58 121.526 2.07 -COB C56 C57 N59 116.443 2.17 -COB O58 C57 N59 122.032 1.50 -COB C57 N59 C1P 123.276 3.00 -COB C57 N59 H59 118.025 3.00 -COB C1P N59 H59 118.699 1.50 -COB C17 C18 C60 113.530 3.00 -COB C17 C18 C19 103.889 3.00 -COB C17 C18 H18 110.537 1.75 -COB C60 C18 C19 111.549 3.00 -COB C60 C18 H18 108.546 2.00 -COB C19 C18 H18 110.329 2.81 -COB C18 C60 C61 113.870 1.50 -COB C18 C60 H601 109.421 1.50 -COB C18 C60 H602 109.421 1.50 -COB C61 C60 H601 108.950 1.50 -COB C61 C60 H602 108.950 1.50 -COB H601 C60 H602 107.658 1.50 -COB C60 C61 O63 120.779 1.50 -COB C60 C61 N62 116.858 1.50 -COB O63 C61 N62 122.364 1.50 -COB C61 N62 H621 119.975 1.50 -COB C61 N62 H622 119.975 1.50 -COB H621 N62 H622 120.050 3.00 -COB N24 C19 C1 122.484 3.00 -COB N24 C19 C18 114.215 2.95 -COB C1 C19 C18 123.300 3.00 -COB N59 C1P C2P 112.555 3.00 -COB N59 C1P H1P1 108.796 1.50 -COB N59 C1P H1P2 108.796 1.50 -COB C2P C1P H1P1 108.903 1.50 -COB C2P C1P H1P2 108.903 1.50 -COB H1P1 C1P H1P2 108.043 1.50 -COB C1P C2P C3P 112.612 3.00 -COB C1P C2P O3 108.543 3.00 -COB C1P C2P H2P 108.403 3.00 -COB C3P C2P O3 109.010 1.50 -COB C3P C2P H2P 109.577 1.50 -COB O3 C2P H2P 109.940 1.50 -COB C2P C3P H3P1 109.477 1.50 -COB C2P C3P H3P2 109.477 1.50 -COB C2P C3P H3P3 109.477 1.50 -COB H3P1 C3P H3P2 109.425 1.50 -COB H3P1 C3P H3P3 109.425 1.50 -COB H3P2 C3P H3P3 109.425 1.50 -COB C2P O3 P 120.743 1.50 -COB O3 P O4 108.942 3.00 -COB O3 P O5 108.942 3.00 -COB O3 P O2 99.698 1.50 -COB O4 P O5 118.304 1.50 -COB O4 P O2 109.493 3.00 -COB O5 P O2 109.493 3.00 -COB P O2 C3R 121.082 1.50 -COB O2 C3R C2R 111.755 2.80 -COB O2 C3R C4R 109.279 2.42 -COB O2 C3R H3R 110.576 1.50 -COB C2R C3R C4R 102.511 1.50 -COB C2R C3R H3R 110.368 2.92 -COB C4R C3R H3R 110.726 2.46 -COB C3R C2R O7R 112.059 3.00 -COB C3R C2R C1R 101.348 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H2R 110.904 1.50 +COB C1R C2R H2R 110.342 1.91 +COB C2R O7R HOR7 109.217 3.00 +COB C2R C1R O6R 106.114 1.65 +COB C2R C1R N1B 113.836 2.21 +COB C2R C1R H1R 109.222 1.50 +COB O6R C1R N1B 108.593 1.50 +COB O6R C1R H1R 109.833 2.53 +COB N1B C1R H1R 109.130 1.50 +COB C1R O6R C4R 109.502 2.85 +COB C3R C4R O6R 105.543 1.50 +COB C3R C4R C5R 114.817 2.32 +COB C3R C4R H4R 109.150 1.50 +COB O6R C4R C5R 109.116 1.52 +COB O6R C4R H4R 109.120 1.50 +COB C5R C4R H4R 108.980 1.50 +COB C4R C5R O8R 111.425 3.00 +COB C4R C5R H5R1 109.295 2.17 +COB C4R C5R H5R2 109.295 2.17 +COB O8R C5R H5R1 109.289 1.50 +COB O8R C5R H5R2 109.289 1.50 +COB H5R1 C5R H5R2 108.243 3.00 +COB C5R O8R HOR8 109.004 3.00 +COB C1R N1B C8B 126.742 3.00 +COB C1R N1B C2B 126.845 3.00 +COB C8B N1B C2B 106.414 1.50 +COB N1B C8B C9B 106.420 1.50 +COB N1B C8B C7B 132.299 1.74 +COB C9B C8B C7B 121.281 1.50 +COB N1B C2B N3B 112.636 1.50 +COB N1B C2B H2B 122.941 3.00 +COB N3B C2B H2B 124.423 1.50 +COB C2B N3B C9B 105.259 1.50 +COB C8B C9B N3B 109.271 3.00 +COB C8B C9B C4B 120.181 1.50 +COB N3B C9B C4B 130.548 1.50 +COB C9B C4B C5B 119.252 1.50 +COB C9B C4B H4B 120.513 1.50 +COB C5B C4B H4B 120.235 1.50 +COB C4B C5B C5M 119.582 1.50 +COB C4B C5B C6B 120.222 1.50 +COB C5M C5B C6B 120.196 1.50 +COB C5B C5M HM51 109.570 1.50 +COB C5B C5M HM52 109.570 1.50 +COB C5B C5M HM53 109.570 1.50 +COB HM51 C5M HM52 109.334 1.91 +COB HM51 C5M HM53 109.334 1.91 +COB HM52 C5M HM53 109.334 1.91 +COB C5B C6B C6M 120.196 1.50 +COB C5B C6B C7B 120.222 1.50 +COB C6M C6B C7B 119.582 1.50 +COB C6B C6M HM61 109.570 1.50 +COB C6B C6M HM62 109.570 1.50 +COB C6B C6M HM63 109.570 1.50 +COB HM61 C6M HM62 109.334 1.91 +COB HM61 C6M HM63 109.334 1.91 +COB HM62 C6M HM63 109.334 1.91 +COB C8B C7B C6B 118.842 1.50 +COB C8B C7B H7B 120.938 1.50 +COB C6B C7B H7B 120.219 1.50 +COB H1A1 C1A H1A2 109.471 3.00 +COB H1A1 C1A H1A3 109.471 3.00 +COB H1A2 C1A H1A3 109.471 3.00 +COB N21 CO C1A 93.6 2.5 +COB N21 CO N24 89.81 1.23 +COB N21 CO N22 89.81 1.23 +COB N21 CO N23 172.69 3.5 +COB C1A CO N24 93.6 2.5 +COB C1A CO N22 93.6 2.5 +COB C1A CO N23 93.6 2.5 +COB N24 CO N22 172.69 3.5 +COB N24 CO N23 89.81 1.23 +COB N22 CO N23 89.81 1.23 loop_ _chem_comp_tor.comp_id @@ -1167,115 +1174,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COB sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 -COB sp2_sp3_26 C4 N21 C1 C20 120.000 20.0 6 -COB sp3_sp3_97 C2 C3 C30 C31 180.000 10.0 3 -COB sp2_sp3_32 C5 C4 C3 C30 -60.000 20.0 6 -COB sp3_sp3_106 C3 C30 C31 C32 180.000 10.0 3 -COB sp2_sp3_59 O34 C32 C31 C30 120.000 20.0 6 -COB sp2_sp2_47 C31 C32 N33 H331 180.000 5.0 2 -COB sp2_sp2_50 O34 C32 N33 H332 180.000 5.0 2 -COB sp2_sp2_51 C3 C4 C5 C6 180.000 5.0 2 -COB sp2_sp2_54 N21 C4 C5 C35 180.000 5.0 2 -COB sp2_sp3_64 C4 C5 C35 H351 0.000 20.0 6 -COB sp2_sp2_55 C35 C5 C6 C7 180.000 5.0 2 -COB sp2_sp2_58 C4 C5 C6 N22 180.000 5.0 2 -COB sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 -COB sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 -COB sp2_sp3_38 C5 C6 C7 C36 -60.000 20.0 6 -COB sp3_sp3_116 H361 C36 C7 C37 -60.000 10.0 3 -COB sp3_sp3_125 C38 C37 C7 C36 -60.000 10.0 3 -COB sp3_sp3_65 C36 C7 C8 C41 60.000 10.0 3 -COB sp2_sp3_71 O39 C38 C37 C7 120.000 20.0 6 -COB sp2_sp2_59 C37 C38 N40 H401 180.000 5.0 2 -COB sp2_sp2_62 O39 C38 N40 H402 180.000 5.0 2 -COB sp3_sp3_133 C42 C41 C8 C7 180.000 10.0 3 -COB sp2_sp3_44 C10 C9 C8 C41 -60.000 20.0 6 -COB sp3_sp3_142 C8 C41 C42 C43 180.000 10.0 3 -COB sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 -COB sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 -COB sp2_sp3_77 O44 C43 C42 C41 120.000 20.0 6 -COB sp2_sp2_63 C42 C43 N45 H451 180.000 5.0 2 -COB sp2_sp2_66 O44 C43 N45 H452 180.000 5.0 2 -COB sp2_sp2_67 C11 C10 C9 C8 180.000 5.0 2 -COB sp2_sp2_70 H10 C10 C9 N22 180.000 5.0 2 -COB sp2_sp2_71 C9 C10 C11 C12 180.000 5.0 2 -COB sp2_sp2_74 H10 C10 C11 N23 180.000 5.0 2 -COB sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -COB sp3_sp3_157 C47 C12 C46 H461 -60.000 10.0 3 -COB sp3_sp3_166 C46 C12 C47 H471 -60.000 10.0 3 -COB sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -COB sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -COB sp2_sp2_41 C18 C19 N24 C16 0.000 5.0 1 -COB sp3_sp3_169 C12 C13 C48 C49 180.000 10.0 3 -COB sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -COB sp3_sp3_178 C13 C48 C49 C50 180.000 10.0 3 -COB sp2_sp3_83 O51 C50 C49 C48 120.000 20.0 6 -COB sp2_sp2_75 C49 C50 N52 H521 180.000 5.0 2 -COB sp2_sp2_78 O51 C50 N52 H522 180.000 5.0 2 -COB sp2_sp2_79 C13 C14 C15 C16 180.000 5.0 2 -COB sp2_sp2_82 N23 C14 C15 C53 180.000 5.0 2 -COB sp2_sp3_88 C14 C15 C53 H531 0.000 20.0 6 -COB sp2_sp2_83 C53 C15 C16 C17 180.000 5.0 2 -COB sp2_sp2_86 C14 C15 C16 N24 180.000 5.0 2 -COB sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -COB sp3_sp3_70 N21 C1 C20 H201 180.000 10.0 3 -COB sp3_sp3_23 C20 C1 C2 C25 -60.000 10.0 3 -COB sp2_sp3_47 N24 C19 C1 C20 -90.000 20.0 6 -COB sp3_sp3_190 C55 C17 C54 H541 60.000 10.0 3 -COB sp3_sp3_199 C54 C17 C55 C56 60.000 10.0 3 -COB sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 -COB sp3_sp3_205 C17 C55 C56 C57 180.000 10.0 3 -COB sp2_sp3_95 O58 C57 C56 C55 120.000 20.0 6 -COB sp2_sp2_87 C56 C57 N59 C1P 180.000 5.0 2 -COB sp2_sp2_90 O58 C57 N59 H59 180.000 5.0 2 -COB sp2_sp3_101 C57 N59 C1P C2P 120.000 20.0 6 -COB sp3_sp3_214 C17 C18 C60 C61 180.000 10.0 3 -COB sp2_sp3_20 N24 C19 C18 C60 120.000 20.0 6 -COB sp2_sp3_107 O63 C61 C60 C18 120.000 20.0 6 -COB sp2_sp2_91 C60 C61 N62 H621 180.000 5.0 2 -COB sp2_sp2_94 O63 C61 N62 H622 180.000 5.0 2 -COB sp3_sp3_223 N59 C1P C2P C3P 180.000 10.0 3 -COB sp3_sp3_232 C1P C2P C3P H3P1 180.000 10.0 3 -COB sp3_sp3_241 C1P C2P O3 P 180.000 10.0 3 -COB sp3_sp3_246 C2P O3 P O4 60.000 10.0 3 -COB sp3_sp3_248 C3R O2 P O3 -60.000 10.0 3 -COB sp3_sp3_32 C25 C2 C3 C30 60.000 10.0 3 -COB sp3_sp3_82 C26 C2 C25 H251 60.000 10.0 3 -COB sp3_sp3_91 C25 C2 C26 C27 60.000 10.0 3 -COB sp3_sp3_250 C2R C3R O2 P 180.000 10.0 3 -COB sp3_sp3_41 O7R C2R C3R O2 60.000 10.0 3 -COB sp3_sp3_257 O2 C3R C4R C5R 180.000 10.0 3 -COB sp3_sp3_262 C3R C2R O7R HOR7 180.000 10.0 3 -COB sp3_sp3_47 O6R C1R C2R O7R 60.000 10.0 3 -COB sp3_sp3_55 C2R C1R O6R C4R 60.000 10.0 3 -COB sp2_sp3_112 C8B N1B C1R C2R 150.000 20.0 6 -COB sp3_sp3_59 C5R C4R O6R C1R 180.000 10.0 3 -COB sp3_sp3_265 C3R C4R C5R O8R 180.000 10.0 3 -COB sp3_sp3_274 C4R C5R O8R HOR8 180.000 10.0 3 -COB const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 -COB const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 -COB const_95 N3B C2B N1B C8B 0.000 0.0 1 -COB const_98 H2B C2B N1B C1R 0.000 0.0 1 -COB const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 -COB const_12 C7B C8B C9B C4B 0.000 0.0 1 -COB const_99 C6B C7B C8B C9B 0.000 0.0 1 -COB const_102 H7B C7B C8B N1B 0.000 0.0 1 -COB const_15 N1B C2B N3B C9B 0.000 0.0 1 -COB const_13 C8B C9B N3B C2B 0.000 0.0 1 -COB const_17 C5B C4B C9B C8B 0.000 0.0 1 -COB const_20 H4B C4B C9B N3B 0.000 0.0 1 -COB const_21 C9B C4B C5B C6B 0.000 0.0 1 -COB const_24 H4B C4B C5B C5M 0.000 0.0 1 -COB sp2_sp3_118 C4B C5B C5M HM51 150.000 20.0 6 -COB const_25 C4B C5B C6B C7B 0.000 0.0 1 -COB const_28 C5M C5B C6B C6M 0.000 0.0 1 -COB sp2_sp3_124 C5B C6B C6M HM61 150.000 20.0 6 -COB const_29 C5B C6B C7B C8B 0.000 0.0 1 -COB const_32 C6M C6B C7B H7B 0.000 0.0 1 -COB sp2_sp3_53 O28 C27 C26 C2 120.000 20.0 6 -COB sp2_sp2_43 C26 C27 N29 H291 180.000 5.0 2 -COB sp2_sp2_46 O28 C27 N29 H292 180.000 5.0 2 +COB sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +COB sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +COB sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +COB sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +COB sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +COB sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +COB sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +COB sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +COB sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +COB sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +COB sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +COB sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +COB sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +COB sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +COB sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +COB sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +COB sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +COB sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +COB sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +COB sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +COB sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +COB sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +COB sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +COB sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +COB sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +COB sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +COB sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +COB sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +COB sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +COB sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +COB sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +COB sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +COB sp2_sp2_14 C1 C19 N24 C16 180.000 5.0 1 +COB sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +COB sp2_sp3_10 C15 C14 C13 C48 -60.000 20.0 6 +COB sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +COB sp2_sp3_11 O51 C50 C49 C48 120.000 20.0 6 +COB sp2_sp2_15 C49 C50 N52 H521 180.000 5.0 2 +COB sp2_sp2_16 N23 C14 C15 C53 180.000 5.0 2 +COB sp2_sp3_12 C14 C15 C53 H531 0.000 20.0 6 +COB sp2_sp2_17 C53 C15 C16 N24 0.000 5.0 2 +COB sp2_sp3_13 C15 C16 C17 C54 -60.000 20.0 6 +COB sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +COB sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +COB sp2_sp3_14 N24 C19 C1 C20 -90.000 20.0 6 +COB sp3_sp3_15 C55 C17 C54 H541 60.000 10.0 3 +COB sp3_sp3_16 C54 C17 C55 C56 60.000 10.0 3 +COB sp3_sp3_17 C54 C17 C18 C60 60.000 10.0 3 +COB sp3_sp3_18 C17 C55 C56 C57 180.000 10.0 3 +COB sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +COB sp2_sp2_18 C56 C57 N59 C1P 180.000 5.0 2 +COB sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +COB sp3_sp3_19 C17 C18 C60 C61 180.000 10.0 3 +COB sp2_sp3_17 N24 C19 C18 C60 120.000 20.0 6 +COB sp2_sp3_18 O63 C61 C60 C18 120.000 20.0 6 +COB sp2_sp2_19 C60 C61 N62 H621 180.000 5.0 2 +COB sp3_sp3_20 N59 C1P C2P C3P 180.000 10.0 3 +COB sp3_sp3_21 C1P C2P C3P H3P1 180.000 10.0 3 +COB sp3_sp3_22 C1P C2P O3 P 180.000 10.0 3 +COB sp3_sp3_23 C2P O3 P O4 60.000 10.0 3 +COB sp3_sp3_24 C3R O2 P O3 -60.000 10.0 3 +COB sp3_sp3_25 C25 C2 C3 C30 60.000 10.0 3 +COB sp3_sp3_26 C26 C2 C25 H251 60.000 10.0 3 +COB sp3_sp3_27 C25 C2 C26 C27 60.000 10.0 3 +COB sp3_sp3_28 C2R C3R O2 P 180.000 10.0 3 +COB sp3_sp3_29 O7R C2R C3R O2 60.000 10.0 3 +COB sp3_sp3_30 O2 C3R C4R C5R 180.000 10.0 3 +COB sp3_sp3_31 C3R C2R O7R HOR7 180.000 10.0 3 +COB sp3_sp3_32 O6R C1R C2R O7R 60.000 10.0 3 +COB sp3_sp3_33 C2R C1R O6R C4R 60.000 10.0 3 +COB sp2_sp3_19 C8B N1B C1R C2R 150.000 20.0 6 +COB sp3_sp3_34 C5R C4R O6R C1R 180.000 10.0 3 +COB sp3_sp3_35 C3R C4R C5R O8R 180.000 10.0 3 +COB sp3_sp3_36 C4R C5R O8R HOR8 180.000 10.0 3 +COB const_0 C9B C8B N1B C1R 180.000 0.0 1 +COB const_1 N3B C2B N1B C1R 180.000 0.0 1 +COB const_2 N1B C8B C9B N3B 0.000 0.0 1 +COB const_3 C6B C7B C8B N1B 180.000 0.0 1 +COB const_4 N1B C2B N3B C9B 0.000 0.0 1 +COB const_5 C8B C9B N3B C2B 0.000 0.0 1 +COB const_6 C5B C4B C9B C8B 0.000 0.0 1 +COB const_7 C9B C4B C5B C5M 180.000 0.0 1 +COB sp2_sp3_20 C4B C5B C5M HM51 150.000 20.0 6 +COB const_8 C5M C5B C6B C6M 0.000 0.0 1 +COB sp2_sp3_21 C5B C6B C6M HM61 150.000 20.0 6 +COB const_9 C6M C6B C7B C8B 180.000 0.0 1 +COB sp2_sp3_22 O28 C27 C26 C2 120.000 20.0 6 +COB sp2_sp2_20 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1290,22 +1276,38 @@ COB chir_2 C2 C1 C3 C26 positive COB chir_3 C3 C4 C2 C30 positive COB chir_4 C7 C6 C8 C37 positive COB chir_5 C8 C9 C7 C41 positive -COB chir_6 C13 C14 C12 C48 positive -COB chir_7 C17 C16 C18 C55 negative -COB chir_8 C18 C19 C17 C60 negative -COB chir_9 C2P O3 C1P C3P negative -COB chir_10 P O2 O3 O5 both -COB chir_11 C3R O2 C4R C2R positive -COB chir_12 C2R O7R C1R C3R negative -COB chir_13 C1R O6R N1B C2R positive -COB chir_14 C4R O6R C3R C5R negative -COB chir_15 C12 C11 C13 C46 both +COB chir_6 C12 C11 C13 C46 both +COB chir_7 C13 C14 C12 C48 positive +COB chir_8 C17 C16 C18 C55 negative +COB chir_9 C18 C19 C17 C60 negative +COB chir_10 C2P O3 C1P C3P negative +COB chir_11 P O2 O3 O5 both +COB chir_12 C3R O2 C4R C2R positive +COB chir_13 C2R O7R C1R C3R negative +COB chir_14 C1R O6R N1B C2R positive +COB chir_15 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +COB plan-27 CO 0.060 +COB plan-27 N21 0.060 +COB plan-27 C1 0.060 +COB plan-27 C4 0.060 +COB plan-28 CO 0.060 +COB plan-28 N22 0.060 +COB plan-28 C6 0.060 +COB plan-28 C9 0.060 +COB plan-29 CO 0.060 +COB plan-29 N23 0.060 +COB plan-29 C11 0.060 +COB plan-29 C14 0.060 +COB plan-30 CO 0.060 +COB plan-30 N24 0.060 +COB plan-30 C16 0.060 +COB plan-30 C19 0.060 COB plan-1 C1R 0.020 COB plan-1 C2B 0.020 COB plan-1 C4B 0.020 @@ -1471,14 +1473,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -COB acedrg 290 "dictionary generator" -COB acedrg_database 12 "data source" -COB rdkit 2019.09.1 "Chemoinformatics tool" -COB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -COB servalcat 0.4.62 'optimization tool' +COB acedrg 311 'dictionary generator' +COB 'acedrg_database' 12 'data source' +COB rdkit 2019.09.1 'Chemoinformatics tool' +COB servalcat 0.4.93 'optimization tool' +COB metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/COH.cif b/c/COH.cif index 7702ce7f3c..5aa586fea7 100644 --- a/c/COH.cif +++ b/c/COH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level COH COH "PROTOPORPHYRIN IX CONTAINING CO" NON-POLYMER 72 42 . data_comp_COH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COH CO CO CO CO 2.00 14.861 27.830 4.811 -COH CHA CHA C C1 0 16.483 30.692 5.193 -COH CHB CHB C C1 0 13.433 28.089 7.795 -COH CHC CHC C C1 0 14.522 24.526 4.766 -COH CHD CHD C C1 0 15.075 28.001 1.487 -COH NA NA N NRD5 0 14.923 29.207 6.272 -COH C1A C1A C CR5 0 15.750 30.282 6.312 -COH C2A C2A C CR5 0 15.678 30.865 7.563 -COH C3A C3A C CR5 0 14.798 30.122 8.300 -COH C4A C4A C CR5 0 14.318 29.127 7.485 -COH CMA CMA C CH3 0 14.422 30.379 9.737 -COH CAA CAA C CH2 0 16.439 32.080 8.030 -COH CBA CBA C CH2 0 15.698 33.408 7.898 -COH CGA CGA C C 0 15.277 33.781 6.479 -COH O1A O1A O O 0 16.118 34.345 5.747 -COH O2A O2A O OC -1 14.113 33.504 6.122 -COH NB NB N NRD5 -1 14.099 26.507 6.111 -COH C1B C1B C CR5 0 13.462 26.790 7.272 -COH C2B C2B C CR5 0 12.948 25.624 7.835 -COH C3B C3B C CR5 0 13.282 24.549 6.969 -COH C4B C4B C CR5 0 13.987 25.136 5.920 -COH CMB CMB C CH3 0 12.183 25.527 9.126 -COH CAB CAB C C1 0 12.951 23.099 7.038 -COH CBB CBB C C2 0 12.604 22.294 8.018 -COH NC NC N NRD5 0 14.792 26.458 3.344 -COH C1C C1C C CR5 0 14.709 25.115 3.510 -COH C2C C2C C CR5 0 14.760 24.482 2.273 -COH C3C C3C C CR5 0 14.939 25.477 1.285 -COH C4C C4C C CR5 0 14.899 26.687 1.975 -COH CMC CMC C CH3 0 14.691 23.001 2.014 -COH CAC CAC C C1 0 15.032 25.191 -0.171 -COH CBC CBC C C2 0 14.741 25.899 -1.235 -COH ND ND N NRD5 -1 15.680 29.134 3.527 -COH C1D C1D C CR5 0 15.588 29.113 2.170 -COH C2D C2D C CR5 0 16.102 30.283 1.663 -COH C3D C3D C CR5 0 16.508 31.043 2.722 -COH C4D C4D C CR5 0 16.268 30.309 3.865 -COH CMD CMD C CH3 0 16.211 30.684 0.214 -COH CAD CAD C CH2 0 17.127 32.416 2.663 -COH CBD CBD C CH2 0 18.652 32.419 2.602 -COH CGD CGD C C 0 19.279 33.809 2.538 -COH O1D O1D O O 0 19.610 34.252 1.418 -COH O2D O2D O OC -1 19.429 34.434 3.609 -COH HHA HHA H H 0 17.100 31.396 5.326 -COH HHB HHB H H 0 12.861 28.234 8.535 -COH HHC HHC H H 0 14.626 23.586 4.811 -COH HHD HHD H H 0 14.946 28.105 0.557 -COH HMA1 HMA1 H H 0 13.616 29.892 9.966 -COH HMA2 HMA2 H H 0 14.259 31.327 9.871 -COH HMA3 HMA3 H H 0 15.145 30.093 10.318 -COH HAA1 HAA1 H H 0 17.281 32.146 7.529 -COH HAA2 HAA2 H H 0 16.699 31.961 8.970 -COH HBA1 HBA1 H H 0 16.274 34.126 8.250 -COH HBA2 HBA2 H H 0 14.891 33.376 8.463 -COH HMB1 HMB1 H H 0 11.556 24.788 9.080 -COH HMB2 HMB2 H H 0 11.687 26.347 9.281 -COH HMB3 HMB3 H H 0 12.800 25.380 9.861 -COH HAB HAB H H 0 13.061 22.625 6.229 -COH HBB1 HBB1 H H 0 12.445 21.382 7.839 -COH HBB2 HBB2 H H 0 12.506 22.623 8.895 -COH HMC1 HMC1 H H 0 14.223 22.832 1.180 -COH HMC2 HMC2 H H 0 14.213 22.559 2.733 -COH HMC3 HMC3 H H 0 15.590 22.639 1.956 -COH HAC HAC H H 0 15.289 24.311 -0.396 -COH HBC1 HBC1 H H 0 14.865 25.528 -2.093 -COH HBC2 HBC2 H H 0 14.415 26.779 -1.148 -COH HMD1 HMD1 H H 0 15.865 31.584 0.096 -COH HMD2 HMD2 H H 0 15.700 30.077 -0.343 -COH HMD3 HMD3 H H 0 17.142 30.662 -0.060 -COH HAD1 HAD1 H H 0 16.847 32.930 3.452 -COH HAD2 HAD2 H H 0 16.780 32.904 1.884 -COH HBD1 HBD1 H H 0 18.939 31.909 1.810 -COH HBD2 HBD2 H H 0 19.001 31.954 3.397 +COH CO CO CO CO 2.00 14.884 27.875 4.813 +COH CHA CHA C C1 0 16.222 30.978 5.106 +COH CHB CHB C C1 0 14.051 27.932 8.100 +COH CHC CHC C C1 0 13.489 24.792 4.503 +COH CHD CHD C C1 0 15.765 27.812 1.529 +COH NA NA N NRD5 1 15.102 29.221 6.338 +COH C1A C1A C CR5 0 15.667 30.461 6.272 +COH C2A C2A C CR5 0 15.598 31.081 7.507 +COH C3A C3A C CR5 0 14.973 30.211 8.350 +COH C4A C4A C CR5 0 14.687 29.077 7.630 +COH CMA CMA C CH3 0 14.674 30.452 9.809 +COH CAA CAA C CH2 0 16.103 32.460 7.859 +COH CBA CBA C CH2 0 15.079 33.589 7.760 +COH CGA CGA C C 0 14.282 33.655 6.460 +COH O1A O1A O O 0 14.834 34.159 5.459 +COH O2A O2A O OC -1 13.118 33.202 6.461 +COH NB NB N NRD5 -1 13.938 26.589 6.091 +COH C1B C1B C CR5 0 13.665 26.786 7.410 +COH C2B C2B C CR5 0 12.955 25.707 7.937 +COH C3B C3B C CR5 0 12.753 24.776 6.893 +COH C4B C4B C CR5 0 13.393 25.343 5.791 +COH CMB CMB C CH3 0 12.454 25.573 9.350 +COH CAB CAB C C1 0 12.084 23.438 6.898 +COH CBB CBB C C2 0 11.699 22.602 7.838 +COH NC NC N NRD5 1 14.664 26.527 3.289 +COH C1C C1C C CR5 0 14.043 25.315 3.336 +COH C2C C2C C CR5 0 14.046 24.708 2.079 +COH C3C C3C C CR5 0 14.692 25.583 1.177 +COH C4C C4C C CR5 0 15.072 26.670 1.964 +COH CMC CMC C CH3 0 13.440 23.376 1.726 +COH CAC CAC C C1 0 14.993 25.434 -0.283 +COH CBC CBC C C2 0 14.967 24.439 -1.144 +COH ND ND N NRD5 -1 15.818 29.171 3.537 +COH C1D C1D C CR5 0 16.122 28.967 2.221 +COH C2D C2D C CR5 0 16.813 30.046 1.720 +COH C3D C3D C CR5 0 16.942 30.947 2.734 +COH C4D C4D C CR5 0 16.324 30.400 3.844 +COH CMD CMD C CH3 0 17.345 30.214 0.317 +COH CAD CAD C CH2 0 17.643 32.282 2.669 +COH CBD CBD C CH2 0 19.113 32.217 3.075 +COH CGD CGD C C 0 19.905 33.494 2.808 +COH O1D O1D O O 0 20.320 33.693 1.647 +COH O2D O2D O OC -1 20.099 34.275 3.763 +COH HHA HHA H H 0 16.571 31.853 5.180 +COH HHB HHB H H 0 13.889 27.916 9.032 +COH HHC HHC H H 0 13.152 23.913 4.427 +COH HHD HHD H H 0 16.055 27.776 0.631 +COH HMA1 HMA1 H H 0 13.853 30.001 10.059 +COH HMA2 HMA2 H H 0 14.566 31.402 9.977 +COH HMA3 HMA3 H H 0 15.405 30.112 10.351 +COH HAA1 HAA1 H H 0 16.866 32.683 7.283 +COH HAA2 HAA2 H H 0 16.464 32.449 8.772 +COH HBA1 HBA1 H H 0 15.550 34.447 7.876 +COH HBA2 HBA2 H H 0 14.445 33.501 8.508 +COH HMB1 HMB1 H H 0 11.645 25.039 9.363 +COH HMB2 HMB2 H H 0 12.250 26.448 9.717 +COH HMB3 HMB3 H H 0 13.132 25.144 9.897 +COH HAB HAB H H 0 11.844 23.110 6.046 +COH HBB1 HBB1 H H 0 11.243 21.811 7.601 +COH HBB2 HBB2 H H 0 11.903 22.772 8.742 +COH HMC1 HMC1 H H 0 13.119 23.394 0.811 +COH HMC2 HMC2 H H 0 12.691 23.182 2.311 +COH HMC3 HMC3 H H 0 14.110 22.679 1.818 +COH HAC HAC H H 0 15.234 26.233 -0.723 +COH HBC1 HBC1 H H 0 15.167 24.602 -2.052 +COH HBC2 HBC2 H H 0 14.778 23.562 -0.857 +COH HMD1 HMD1 H H 0 17.296 31.144 0.048 +COH HMD2 HMD2 H H 0 16.818 29.690 -0.306 +COH HMD3 HMD3 H H 0 18.269 29.918 0.283 +COH HAD1 HAD1 H H 0 17.184 32.924 3.252 +COH HAD2 HAD2 H H 0 17.583 32.650 1.762 +COH HBD1 HBD1 H H 0 19.543 31.475 2.590 +COH HBD2 HBD2 H H 0 19.166 32.011 4.037 loop_ _chem_comp_tree.comp_id @@ -270,10 +269,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COH CO NA SING n 1.97 0.03 1.97 0.03 -COH CO NB SING n 1.97 0.03 1.97 0.03 -COH CO NC SING n 1.97 0.03 1.97 0.03 -COH CO ND SING n 1.97 0.03 1.97 0.03 +COH CO NA SINGLE n 1.97 0.03 1.97 0.03 +COH CO NB SINGLE n 1.97 0.03 1.97 0.03 +COH CO NC SINGLE n 1.97 0.03 1.97 0.03 +COH CO ND SINGLE n 1.97 0.03 1.97 0.03 COH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 COH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 COH CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 @@ -358,142 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -COH C1A CHA C4D 124.237 3.00 -COH C1A CHA HHA 117.882 3.00 -COH C4D CHA HHA 117.882 3.00 -COH C4A CHB C1B 124.237 3.00 -COH C4A CHB HHB 117.882 3.00 -COH C1B CHB HHB 117.882 3.00 -COH C4B CHC C1C 124.237 3.00 -COH C4B CHC HHC 117.882 3.00 -COH C1C CHC HHC 117.882 3.00 -COH C4C CHD C1D 124.237 3.00 -COH C4C CHD HHD 117.882 3.00 -COH C1D CHD HHD 117.882 3.00 -COH C1A NA C4A 105.249 3.00 -COH CHA C1A NA 122.751 3.00 -COH CHA C1A C2A 128.506 3.00 -COH NA C1A C2A 108.743 1.50 -COH C1A C2A C3A 108.632 3.00 -COH C1A C2A CAA 125.377 3.00 -COH C3A C2A CAA 125.990 1.50 -COH C2A C3A C4A 108.632 3.00 -COH C2A C3A CMA 124.744 3.00 -COH C4A C3A CMA 126.624 1.50 -COH CHB C4A NA 122.751 3.00 -COH CHB C4A C3A 128.506 3.00 -COH NA C4A C3A 108.743 1.50 -COH C3A CMA HMA1 109.572 1.50 -COH C3A CMA HMA2 109.572 1.50 -COH C3A CMA HMA3 109.572 1.50 -COH HMA1 CMA HMA2 109.322 1.87 -COH HMA1 CMA HMA3 109.322 1.87 -COH HMA2 CMA HMA3 109.322 1.87 -COH C2A CAA CBA 113.932 3.00 -COH C2A CAA HAA1 109.001 1.50 -COH C2A CAA HAA2 109.001 1.50 -COH CBA CAA HAA1 108.631 1.50 -COH CBA CAA HAA2 108.631 1.50 -COH HAA1 CAA HAA2 107.419 2.31 -COH CAA CBA CGA 114.716 3.00 -COH CAA CBA HBA1 108.790 1.50 -COH CAA CBA HBA2 108.790 1.50 -COH CGA CBA HBA1 108.586 1.50 -COH CGA CBA HBA2 108.586 1.50 -COH HBA1 CBA HBA2 107.505 1.50 -COH CBA CGA O1A 117.968 3.00 -COH CBA CGA O2A 117.968 3.00 -COH O1A CGA O2A 124.063 1.82 -COH C1B NB C4B 105.796 3.00 -COH CHB C1B NB 122.477 3.00 -COH CHB C1B C2B 128.232 3.00 -COH NB C1B C2B 109.291 1.50 -COH C1B C2B C3B 108.186 3.00 -COH C1B C2B CMB 126.778 1.50 -COH C3B C2B CMB 125.036 3.00 -COH C2B C3B C4B 107.432 3.00 -COH C2B C3B CAB 125.770 3.00 -COH C4B C3B CAB 126.798 3.00 -COH CHC C4B NB 121.757 3.00 -COH CHC C4B C3B 128.949 3.00 -COH NB C4B C3B 109.294 2.29 -COH C2B CMB HMB1 109.572 1.50 -COH C2B CMB HMB2 109.572 1.50 -COH C2B CMB HMB3 109.572 1.50 -COH HMB1 CMB HMB2 109.322 1.87 -COH HMB1 CMB HMB3 109.322 1.87 -COH HMB2 CMB HMB3 109.322 1.87 -COH C3B CAB CBB 127.109 3.00 -COH C3B CAB HAB 116.019 1.61 -COH CBB CAB HAB 116.872 2.59 -COH CAB CBB HBB1 119.970 1.50 -COH CAB CBB HBB2 119.970 1.50 -COH HBB1 CBB HBB2 120.061 1.50 -COH C1C NC C4C 105.796 3.00 -COH CHC C1C NC 122.477 3.00 -COH CHC C1C C2C 128.232 3.00 -COH NC C1C C2C 109.291 1.50 -COH C1C C2C C3C 108.186 3.00 -COH C1C C2C CMC 126.778 1.50 -COH C3C C2C CMC 125.036 3.00 -COH C2C C3C C4C 107.432 3.00 -COH C2C C3C CAC 125.770 3.00 -COH C4C C3C CAC 126.798 3.00 -COH CHD C4C NC 121.757 3.00 -COH CHD C4C C3C 128.949 3.00 -COH NC C4C C3C 109.294 2.29 -COH C2C CMC HMC1 109.572 1.50 -COH C2C CMC HMC2 109.572 1.50 -COH C2C CMC HMC3 109.572 1.50 -COH HMC1 CMC HMC2 109.322 1.87 -COH HMC1 CMC HMC3 109.322 1.87 -COH HMC2 CMC HMC3 109.322 1.87 -COH C3C CAC CBC 127.109 3.00 -COH C3C CAC HAC 116.019 1.61 -COH CBC CAC HAC 116.872 2.59 -COH CAC CBC HBC1 119.970 1.50 -COH CAC CBC HBC2 119.970 1.50 -COH HBC1 CBC HBC2 120.061 1.50 -COH C1D ND C4D 105.249 3.00 -COH CHD C1D ND 122.751 3.00 -COH CHD C1D C2D 128.506 3.00 -COH ND C1D C2D 108.743 1.50 -COH C1D C2D C3D 108.632 3.00 -COH C1D C2D CMD 126.624 1.50 -COH C3D C2D CMD 124.744 3.00 -COH C2D C3D C4D 108.632 3.00 -COH C2D C3D CAD 125.990 1.50 -COH C4D C3D CAD 125.377 3.00 -COH CHA C4D ND 122.751 3.00 -COH CHA C4D C3D 128.506 3.00 -COH ND C4D C3D 108.743 1.50 -COH C2D CMD HMD1 109.572 1.50 -COH C2D CMD HMD2 109.572 1.50 -COH C2D CMD HMD3 109.572 1.50 -COH HMD1 CMD HMD2 109.322 1.87 -COH HMD1 CMD HMD3 109.322 1.87 -COH HMD2 CMD HMD3 109.322 1.87 -COH C3D CAD CBD 113.932 3.00 -COH C3D CAD HAD1 109.001 1.50 -COH C3D CAD HAD2 109.001 1.50 -COH CBD CAD HAD1 108.631 1.50 -COH CBD CAD HAD2 108.631 1.50 -COH HAD1 CAD HAD2 107.419 2.31 -COH CAD CBD CGD 114.716 3.00 -COH CAD CBD HBD1 108.790 1.50 -COH CAD CBD HBD2 108.790 1.50 -COH CGD CBD HBD1 108.586 1.50 -COH CGD CBD HBD2 108.586 1.50 -COH HBD1 CBD HBD2 107.505 1.50 -COH CBD CGD O1D 117.968 3.00 -COH CBD CGD O2D 117.968 3.00 -COH O1D CGD O2D 124.063 1.82 -COH NA CO ND 90.036 4.234 -COH NA CO NB 90.036 4.234 -COH NA CO NC 180.0 6.45 -COH ND CO NB 180.0 6.45 -COH ND CO NC 90.036 4.234 -COH NB CO NC 90.036 4.234 +COH CO NA C1A 127.3755 5.0 +COH CO NA C4A 127.3755 5.0 +COH CO NB C1B 127.1020 5.0 +COH CO NB C4B 127.1020 5.0 +COH CO NC C1C 127.1020 5.0 +COH CO NC C4C 127.1020 5.0 +COH CO ND C1D 127.3755 5.0 +COH CO ND C4D 127.3755 5.0 +COH C1A CHA C4D 124.237 3.00 +COH C1A CHA HHA 117.882 3.00 +COH C4D CHA HHA 117.882 3.00 +COH C4A CHB C1B 124.237 3.00 +COH C4A CHB HHB 117.882 3.00 +COH C1B CHB HHB 117.882 3.00 +COH C4B CHC C1C 124.237 3.00 +COH C4B CHC HHC 117.882 3.00 +COH C1C CHC HHC 117.882 3.00 +COH C4C CHD C1D 124.237 3.00 +COH C4C CHD HHD 117.882 3.00 +COH C1D CHD HHD 117.882 3.00 +COH C1A NA C4A 105.249 3.00 +COH CHA C1A NA 122.751 3.00 +COH CHA C1A C2A 128.506 3.00 +COH NA C1A C2A 108.743 1.50 +COH C1A C2A C3A 108.632 3.00 +COH C1A C2A CAA 125.377 3.00 +COH C3A C2A CAA 125.990 1.50 +COH C2A C3A C4A 108.632 3.00 +COH C2A C3A CMA 124.744 3.00 +COH C4A C3A CMA 126.624 1.50 +COH CHB C4A NA 122.751 3.00 +COH CHB C4A C3A 128.506 3.00 +COH NA C4A C3A 108.743 1.50 +COH C3A CMA HMA1 109.572 1.50 +COH C3A CMA HMA2 109.572 1.50 +COH C3A CMA HMA3 109.572 1.50 +COH HMA1 CMA HMA2 109.322 1.87 +COH HMA1 CMA HMA3 109.322 1.87 +COH HMA2 CMA HMA3 109.322 1.87 +COH C2A CAA CBA 113.932 3.00 +COH C2A CAA HAA1 109.001 1.50 +COH C2A CAA HAA2 109.001 1.50 +COH CBA CAA HAA1 108.631 1.50 +COH CBA CAA HAA2 108.631 1.50 +COH HAA1 CAA HAA2 107.419 2.31 +COH CAA CBA CGA 114.716 3.00 +COH CAA CBA HBA1 108.790 1.50 +COH CAA CBA HBA2 108.790 1.50 +COH CGA CBA HBA1 108.586 1.50 +COH CGA CBA HBA2 108.586 1.50 +COH HBA1 CBA HBA2 107.505 1.50 +COH CBA CGA O1A 117.968 3.00 +COH CBA CGA O2A 117.968 3.00 +COH O1A CGA O2A 124.063 1.82 +COH C1B NB C4B 105.796 3.00 +COH CHB C1B NB 122.477 3.00 +COH CHB C1B C2B 128.232 3.00 +COH NB C1B C2B 109.291 1.50 +COH C1B C2B C3B 108.186 3.00 +COH C1B C2B CMB 126.778 1.50 +COH C3B C2B CMB 125.036 3.00 +COH C2B C3B C4B 107.432 3.00 +COH C2B C3B CAB 125.770 3.00 +COH C4B C3B CAB 126.798 3.00 +COH CHC C4B NB 121.757 3.00 +COH CHC C4B C3B 128.949 3.00 +COH NB C4B C3B 109.294 2.29 +COH C2B CMB HMB1 109.572 1.50 +COH C2B CMB HMB2 109.572 1.50 +COH C2B CMB HMB3 109.572 1.50 +COH HMB1 CMB HMB2 109.322 1.87 +COH HMB1 CMB HMB3 109.322 1.87 +COH HMB2 CMB HMB3 109.322 1.87 +COH C3B CAB CBB 127.109 3.00 +COH C3B CAB HAB 116.019 1.61 +COH CBB CAB HAB 116.872 2.59 +COH CAB CBB HBB1 119.970 1.50 +COH CAB CBB HBB2 119.970 1.50 +COH HBB1 CBB HBB2 120.061 1.50 +COH C1C NC C4C 105.796 3.00 +COH CHC C1C NC 122.477 3.00 +COH CHC C1C C2C 128.232 3.00 +COH NC C1C C2C 109.291 1.50 +COH C1C C2C C3C 108.186 3.00 +COH C1C C2C CMC 126.778 1.50 +COH C3C C2C CMC 125.036 3.00 +COH C2C C3C C4C 107.432 3.00 +COH C2C C3C CAC 125.770 3.00 +COH C4C C3C CAC 126.798 3.00 +COH CHD C4C NC 121.757 3.00 +COH CHD C4C C3C 128.949 3.00 +COH NC C4C C3C 109.294 2.29 +COH C2C CMC HMC1 109.572 1.50 +COH C2C CMC HMC2 109.572 1.50 +COH C2C CMC HMC3 109.572 1.50 +COH HMC1 CMC HMC2 109.322 1.87 +COH HMC1 CMC HMC3 109.322 1.87 +COH HMC2 CMC HMC3 109.322 1.87 +COH C3C CAC CBC 127.109 3.00 +COH C3C CAC HAC 116.019 1.61 +COH CBC CAC HAC 116.872 2.59 +COH CAC CBC HBC1 119.970 1.50 +COH CAC CBC HBC2 119.970 1.50 +COH HBC1 CBC HBC2 120.061 1.50 +COH C1D ND C4D 105.249 3.00 +COH CHD C1D ND 122.751 3.00 +COH CHD C1D C2D 128.506 3.00 +COH ND C1D C2D 108.743 1.50 +COH C1D C2D C3D 108.632 3.00 +COH C1D C2D CMD 126.624 1.50 +COH C3D C2D CMD 124.744 3.00 +COH C2D C3D C4D 108.632 3.00 +COH C2D C3D CAD 125.990 1.50 +COH C4D C3D CAD 125.377 3.00 +COH CHA C4D ND 122.751 3.00 +COH CHA C4D C3D 128.506 3.00 +COH ND C4D C3D 108.743 1.50 +COH C2D CMD HMD1 109.572 1.50 +COH C2D CMD HMD2 109.572 1.50 +COH C2D CMD HMD3 109.572 1.50 +COH HMD1 CMD HMD2 109.322 1.87 +COH HMD1 CMD HMD3 109.322 1.87 +COH HMD2 CMD HMD3 109.322 1.87 +COH C3D CAD CBD 113.932 3.00 +COH C3D CAD HAD1 109.001 1.50 +COH C3D CAD HAD2 109.001 1.50 +COH CBD CAD HAD1 108.631 1.50 +COH CBD CAD HAD2 108.631 1.50 +COH HAD1 CAD HAD2 107.419 2.31 +COH CAD CBD CGD 114.716 3.00 +COH CAD CBD HBD1 108.790 1.50 +COH CAD CBD HBD2 108.790 1.50 +COH CGD CBD HBD1 108.586 1.50 +COH CGD CBD HBD2 108.586 1.50 +COH HBD1 CBD HBD2 107.505 1.50 +COH CBD CGD O1D 117.968 3.00 +COH CBD CGD O2D 117.968 3.00 +COH O1D CGD O2D 124.063 1.82 +COH NA CO ND 90.04 4.23 +COH NA CO NB 90.04 4.23 +COH NA CO NC 180.0 6.45 +COH ND CO NB 180.0 6.45 +COH ND CO NC 90.04 4.23 +COH NB CO NC 90.04 4.23 loop_ _chem_comp_tor.comp_id @@ -505,78 +512,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COH sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -COH sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -COH sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -COH sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -COH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -COH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -COH const_15 C2B C1B NB C4B 0.000 0.0 1 -COH const_91 C3B C4B NB C1B 0.000 0.0 1 -COH const_17 NB C1B C2B C3B 0.000 0.0 1 -COH const_20 CHB C1B C2B CMB 0.000 0.0 1 -COH const_21 C1B C2B C3B C4B 0.000 0.0 1 -COH const_24 CMB C2B C3B CAB 0.000 0.0 1 -COH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -COH const_25 C2B C3B C4B NB 0.000 0.0 1 -COH const_28 CAB C3B C4B CHC 0.000 0.0 1 -COH sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -COH sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -COH sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -COH sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -COH sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -COH sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -COH sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -COH sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -COH const_29 C2C C1C NC C4C 0.000 0.0 1 -COH const_101 C3C C4C NC C1C 0.000 0.0 1 -COH const_31 NC C1C C2C C3C 0.000 0.0 1 -COH const_34 CHC C1C C2C CMC 0.000 0.0 1 -COH const_35 C1C C2C C3C C4C 0.000 0.0 1 -COH const_38 CMC C2C C3C CAC 0.000 0.0 1 -COH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -COH const_39 C2C C3C C4C NC 0.000 0.0 1 -COH const_42 CAC C3C C4C CHD 0.000 0.0 1 -COH sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -COH sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -COH sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -COH sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -COH sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -COH sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -COH sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -COH sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -COH const_43 C2D C1D ND C4D 0.000 0.0 1 -COH const_111 C3D C4D ND C1D 0.000 0.0 1 -COH const_45 ND C1D C2D C3D 0.000 0.0 1 -COH const_48 CHD C1D C2D CMD 0.000 0.0 1 -COH const_49 C1D C2D C3D C4D 0.000 0.0 1 -COH const_52 CMD C2D C3D CAD 0.000 0.0 1 -COH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -COH const_53 C2D C3D C4D ND 0.000 0.0 1 -COH const_56 CAD C3D C4D CHA 0.000 0.0 1 -COH sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -COH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -COH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -COH sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -COH sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -COH sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -COH sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -COH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -COH const_89 C3A C4A NA C1A 0.000 0.0 1 -COH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -COH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -COH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -COH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -COH const_10 CAA C2A C3A CMA 0.000 0.0 1 -COH const_11 C2A C3A C4A NA 0.000 0.0 1 -COH const_14 CMA C3A C4A CHB 0.000 0.0 1 -COH sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +COH sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +COH sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +COH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +COH sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +COH const_0 CHB C1B NB C4B 180.000 0.0 1 +COH const_1 CHC C4B NB C1B 180.000 0.0 1 +COH const_2 CHB C1B C2B CMB 0.000 0.0 1 +COH const_3 CMB C2B C3B CAB 0.000 0.0 1 +COH sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +COH const_4 CAB C3B C4B CHC 0.000 0.0 1 +COH sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +COH sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +COH sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +COH sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +COH const_5 CHC C1C NC C4C 180.000 0.0 1 +COH const_6 CHD C4C NC C1C 180.000 0.0 1 +COH const_7 CHC C1C C2C CMC 0.000 0.0 1 +COH const_8 CMC C2C C3C CAC 0.000 0.0 1 +COH sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +COH const_9 CAC C3C C4C CHD 0.000 0.0 1 +COH sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +COH sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +COH sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +COH sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +COH const_10 CHD C1D ND C4D 180.000 0.0 1 +COH const_11 CHA C4D ND C1D 180.000 0.0 1 +COH const_12 CHD C1D C2D CMD 0.000 0.0 1 +COH const_13 CMD C2D C3D CAD 0.000 0.0 1 +COH sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +COH const_14 CAD C3D C4D CHA 0.000 0.0 1 +COH sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +COH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +COH sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +COH sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +COH sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +COH const_15 CHA C1A NA C4A 180.000 0.0 1 +COH const_16 CHB C4A NA C1A 180.000 0.0 1 +COH const_17 CHA C1A C2A CAA 0.000 0.0 1 +COH sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +COH const_18 CAA C2A C3A CMA 0.000 0.0 1 +COH const_19 CMA C3A C4A CHB 0.000 0.0 1 +COH sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +COH plan-15 CO 0.060 +COH plan-15 NA 0.060 +COH plan-15 C1A 0.060 +COH plan-15 C4A 0.060 +COH plan-16 CO 0.060 +COH plan-16 NB 0.060 +COH plan-16 C1B 0.060 +COH plan-16 C4B 0.060 +COH plan-17 CO 0.060 +COH plan-17 NC 0.060 +COH plan-17 C1C 0.060 +COH plan-17 C4C 0.060 +COH plan-18 CO 0.060 +COH plan-18 ND 0.060 +COH plan-18 C1D 0.060 +COH plan-18 C4D 0.060 COH plan-1 C1B 0.020 COH plan-1 C2B 0.020 COH plan-1 C3B 0.020 @@ -685,14 +684,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -COH acedrg 287 "dictionary generator" -COH acedrg_database 12 "data source" -COH rdkit 2019.09.1 "Chemoinformatics tool" -COH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -COH servalcat 0.4.62 'optimization tool' +COH acedrg 311 'dictionary generator' +COH 'acedrg_database' 12 'data source' +COH rdkit 2019.09.1 'Chemoinformatics tool' +COH servalcat 0.4.93 'optimization tool' +COH metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CON_CON.cif b/c/CON_CON.cif index bd509ded13..0fa808e56b 100644 --- a/c/CON_CON.cif +++ b/c/CON_CON.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CON CON "COBALT TETRAAMMINE ION" NON-POLYMER 16 4 . data_comp_CON - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,23 +20,23 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CON CO CO CO CO 0.00 9.167 -0.070 11.811 -CON N1 N1 N N33 0 10.311 -0.297 13.497 -CON N2 N2 N N33 0 7.548 -0.687 12.810 -CON N3 N3 N N33 0 9.048 1.758 10.891 -CON N4 N4 N N33 0 8.973 -1.803 10.831 -CON HN11 HN11 H H 0 9.793 -0.397 14.224 -CON HN12 HN12 H H 0 10.836 0.420 13.627 -CON HN13 HN13 H H 0 10.839 -1.020 13.431 -CON HN21 HN21 H H 0 6.800 -0.523 12.342 -CON HN22 HN22 H H 0 7.479 -0.266 13.600 -CON HN23 HN23 H H 0 7.587 -1.570 12.970 -CON HN31 HN31 H H 0 8.192 2.000 10.767 -CON HN32 HN32 H H 0 9.450 1.739 10.088 -CON HN33 HN33 H H 0 9.447 2.392 11.386 -CON HN41 HN41 H H 0 8.109 -1.981 10.663 -CON HN42 HN42 H H 0 9.307 -2.483 11.314 -CON HN43 HN43 H H 0 9.409 -1.778 10.047 +CON CO CO CO CO 0.00 9.158 -0.081 12.000 +CON N1 N1 N N33 1 10.987 0.370 12.188 +CON N2 N2 N N33 1 7.354 -0.672 11.917 +CON N3 N3 N N33 1 8.701 1.739 12.298 +CON N4 N4 N N33 1 9.729 -1.837 11.585 +CON HN11 HN11 H H 0 11.108 1.127 12.656 +CON HN12 HN12 H H 0 11.365 0.481 11.381 +CON HN13 HN13 H H 0 11.432 -0.284 12.613 +CON HN21 HN21 H H 0 6.769 -0.081 12.253 +CON HN22 HN22 H H 0 7.257 -1.435 12.380 +CON HN23 HN23 H H 0 7.121 -0.837 11.066 +CON HN31 HN31 H H 0 7.850 1.932 12.088 +CON HN32 HN32 H H 0 9.224 2.276 11.804 +CON HN33 HN33 H H 0 8.826 1.954 13.161 +CON HN41 HN41 H H 0 9.093 -2.318 11.174 +CON HN42 HN42 H H 0 9.965 -2.273 12.333 +CON HN43 HN43 H H 0 10.445 -1.816 11.043 loop_ _chem_comp_tree.comp_id @@ -94,10 +93,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CON CO N1 SING n 2.05 0.11 2.05 0.11 -CON CO N2 SING n 2.0 0.01 2.0 0.01 -CON CO N3 SING n 2.05 0.11 2.05 0.11 -CON CO N4 SING n 2.0 0.01 2.0 0.01 +CON CO N1 SINGLE n 1.87 0.05 1.87 0.05 +CON CO N2 SINGLE n 1.87 0.05 1.87 0.05 +CON CO N3 SINGLE n 1.87 0.05 1.87 0.05 +CON CO N4 SINGLE n 1.87 0.05 1.87 0.05 CON N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 CON N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 CON N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 @@ -142,21 +141,20 @@ CON HN32 N3 HN33 107.512 3.00 CON HN41 N4 HN42 107.512 3.00 CON HN41 N4 HN43 107.512 3.00 CON HN42 N4 HN43 107.512 3.00 -CON N3 CO N1 120.001 5.0 +CON N3 CO N1 90.06 6.12 +CON N3 CO N4 180.0 9.02 +CON N3 CO N2 90.06 6.12 +CON N1 CO N4 90.06 6.12 +CON N1 CO N2 180.0 9.02 +CON N4 CO N2 90.06 6.12 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CON acedrg 289 "dictionary generator" -CON acedrg_database 12 "data source" -CON rdkit 2019.09.1 "Chemoinformatics tool" -CON servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CON servalcat 0.4.62 'optimization tool' +CON acedrg 311 'dictionary generator' +CON 'acedrg_database' 12 'data source' +CON rdkit 2019.09.1 'Chemoinformatics tool' +CON servalcat 0.4.93 'optimization tool' +CON metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/COY.cif b/c/COY.cif index d278011a80..92c01c70aa 100644 --- a/c/COY.cif +++ b/c/COY.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level COY COY CO-(ADENIN-9-YL-PENTYL)-COBALAMIN NON-POLYMER 207 105 . data_comp_COY - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,214 +20,214 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -COY CO CO CO CO 2.00 67.036 -6.062 214.202 -COY N21 N21 N NRD5 -1 68.191 -7.318 215.061 -COY N22 N22 N NRD5 0 66.572 -5.331 215.913 -COY N23 N23 N NRD5 0 65.728 -5.067 213.208 -COY N24 N24 N NRD5 0 67.468 -7.035 212.616 -COY C1 C1 C CT 0 68.342 -8.618 214.357 -COY C20 C20 C CH3 0 66.984 -9.281 214.632 -COY C2 C2 C CT 0 69.671 -9.166 215.146 -COY C25 C25 C CH3 0 69.739 -10.709 215.133 -COY C26 C26 C CH2 0 71.040 -8.641 214.555 -COY C27 C27 C C 0 72.353 -8.998 215.249 -COY O28 O28 O O 0 72.810 -8.244 216.116 -COY N29 N29 N NH2 0 73.021 -10.088 214.872 -COY C3 C3 C CH1 0 69.494 -8.514 216.580 -COY C30 C30 C CH2 0 68.831 -9.260 217.782 -COY C31 C31 C CH2 0 69.783 -9.946 218.774 -COY C32 C32 C C 0 69.122 -11.013 219.626 -COY O34 O34 O O 0 69.006 -12.161 219.184 -COY N33 N33 N NH2 0 68.684 -10.682 220.836 -COY C4 C4 C CR5 0 68.733 -7.231 216.247 -COY C5 C5 C C 0 68.603 -6.051 216.974 -COY C35 C35 C CH3 0 69.856 -5.410 217.563 -COY C6 C6 C CR5 0 67.362 -5.383 217.036 -COY C7 C7 C CT 0 66.666 -4.661 218.214 -COY C36 C36 C CH3 0 66.721 -5.558 219.472 -COY C37 C37 C CH2 0 67.342 -3.269 218.513 -COY C38 C38 C C 0 66.664 -2.250 219.420 -COY O39 O39 O O 0 66.646 -2.440 220.641 -COY N40 N40 N NH2 0 66.117 -1.158 218.883 -COY C8 C8 C CH1 0 65.223 -4.383 217.642 -COY C41 C41 C CH2 0 64.004 -5.223 218.124 -COY C42 C42 C CH2 0 62.604 -4.636 217.886 -COY C43 C43 C C 0 61.479 -5.598 218.217 -COY O44 O44 O O 0 61.051 -6.360 217.343 -COY N45 N45 N NH2 0 60.979 -5.592 219.448 -COY C9 C9 C CR5 0 65.495 -4.556 216.152 -COY C10 C10 C C1 0 64.759 -3.968 215.130 -COY C11 C11 C CR5 0 64.890 -4.129 213.742 -COY C12 C12 C CT 0 64.245 -3.246 212.670 -COY C46 C46 C CH3 0 65.034 -1.922 212.571 -COY C47 C47 C CH3 0 62.770 -2.894 212.990 -COY C13 C13 C CH1 0 64.480 -4.131 211.408 -COY C48 C48 C CH2 0 63.419 -5.049 210.742 -COY C49 C49 C CH2 0 62.645 -6.110 211.540 -COY C50 C50 C C 0 61.161 -6.152 211.221 -COY O51 O51 O O 0 60.783 -6.645 210.151 -COY N52 N52 N NH2 0 60.299 -5.655 212.101 -COY C14 C14 C CR5 0 65.691 -4.972 211.834 -COY C15 C15 C C 0 66.688 -5.548 211.024 -COY C53 C53 C CH3 0 67.250 -4.739 209.858 -COY C16 C16 C CR5 0 67.270 -6.796 211.343 -COY C17 C17 C CT 0 67.737 -8.007 210.498 -COY C54 C54 C CH3 0 69.032 -7.642 209.709 -COY C55 C55 C CH2 0 66.674 -8.514 209.474 -COY C56 C56 C CH2 0 65.202 -8.634 209.908 -COY C57 C57 C C 0 64.318 -9.166 208.801 -COY O58 O58 O O 0 63.629 -8.373 208.142 -COY N59 N59 N NH1 0 64.336 -10.490 208.559 -COY C18 C18 C CH1 0 67.989 -9.048 211.665 -COY C60 C60 C CH2 0 68.879 -10.296 211.398 -COY C61 C61 C C 0 68.271 -11.665 211.692 -COY O63 O63 O O 0 67.080 -11.900 211.449 -COY N62 N62 N NH2 0 69.074 -12.613 212.175 -COY C19 C19 C CH1 0 68.400 -8.161 212.878 -COY C1P C1P C CH2 0 63.708 -11.174 207.434 -COY C2P C2P C CH1 0 62.375 -11.826 207.779 -COY C3P C3P C CH3 0 61.697 -12.534 206.625 -COY O3 O3 O O2 0 62.627 -12.796 208.833 -COY O4 O4 O O 0 62.224 -14.028 210.958 -COY O5 O5 O OP -1 60.254 -12.981 209.705 -COY P P P P 0 61.690 -12.925 210.108 -COY O2 O2 O O2 0 61.990 -11.513 210.821 -COY C3R C3R C CH1 0 61.397 -11.163 212.066 -COY C2R C2R C CH1 0 62.412 -11.137 213.220 -COY O7R O7R O OH1 0 63.705 -10.750 212.792 -COY C1R C1R C CH1 0 61.766 -10.134 214.169 -COY O6R O6R O O2 0 61.054 -9.205 213.348 -COY C4R C4R C CH1 0 60.910 -9.711 212.003 -COY C5R C5R C CH2 0 59.481 -9.494 211.549 -COY O8R O8R O OH1 0 58.527 -10.004 212.466 -COY N1B N1B N NR5 0 62.710 -9.414 215.015 -COY C8B C8B C CR56 0 63.206 -9.838 216.235 -COY C2B C2B C CR15 0 63.285 -8.212 214.767 -COY N3B N3B N NRD5 0 64.098 -7.818 215.715 -COY C9B C9B C CR56 0 64.075 -8.833 216.670 -COY C4B C4B C CR16 0 64.748 -8.960 217.883 -COY C5B C5B C CR6 0 64.549 -10.083 218.663 -COY C5M C5M C CH3 0 65.301 -10.191 219.978 -COY C6B C6B C CR6 0 63.663 -11.112 218.217 -COY C6M C6M C CH3 0 63.419 -12.359 219.038 -COY C7B C7B C CR16 0 62.997 -10.977 217.004 -COY C71 C71 C CH2 0 69.203 0.203 214.010 -COY C72 C72 C CH2 0 69.920 -1.140 213.781 -COY C73 C73 C CH2 0 69.114 -2.314 213.221 -COY C74 C74 C CH2 0 68.417 -3.300 214.178 -COY C75 C75 C CH2 -1 68.576 -4.780 213.852 -COY N6A N6A N NH2 0 65.261 2.476 210.027 -COY C6A C6A C CR6 0 65.644 2.058 211.234 -COY C5A C5A C CR56 0 66.930 1.560 211.517 -COY N7A N7A N NRD5 0 68.055 1.375 210.726 -COY C8A C8A C CR15 0 68.944 0.885 211.559 -COY N9A N9A N NR5 0 68.481 0.721 212.840 -COY C4A C4A C CR56 0 67.180 1.163 212.818 -COY N3A N3A N NRD6 0 66.317 1.203 213.850 -COY C2A C2A C CR16 0 65.142 1.691 213.467 -COY N1A N1A N NRD6 0 64.755 2.110 212.257 -COY H201 H201 H H 0 66.952 -10.166 214.222 -COY H202 H202 H H 0 66.259 -8.735 214.269 -COY H203 H203 H H 0 66.842 -9.376 215.588 -COY H251 H251 H H 0 70.459 -11.015 215.714 -COY H252 H252 H H 0 69.906 -11.022 214.227 -COY H253 H253 H H 0 68.902 -11.091 215.449 -COY H261 H261 H H 0 70.993 -7.653 214.501 -COY H262 H262 H H 0 71.116 -8.968 213.624 -COY H291 H291 H H 0 73.789 -10.294 215.264 -COY H292 H292 H H 0 72.701 -10.619 214.234 -COY H3 H3 H H 0 70.375 -8.206 216.883 -COY H301 H301 H H 0 68.207 -9.936 217.434 -COY H302 H302 H H 0 68.291 -8.611 218.290 -COY H311 H311 H H 0 70.164 -9.272 219.355 -COY H312 H312 H H 0 70.511 -10.355 218.281 -COY H331 H331 H H 0 68.298 -11.302 221.341 -COY H332 H332 H H 0 68.764 -9.856 221.157 -COY H351 H351 H H 0 70.649 -5.847 217.217 -COY H352 H352 H H 0 69.838 -5.495 218.529 -COY H353 H353 H H 0 69.881 -4.471 217.323 -COY H361 H361 H H 0 67.648 -5.644 219.772 -COY H362 H362 H H 0 66.376 -6.445 219.262 -COY H363 H363 H H 0 66.189 -5.160 220.189 -COY H371 H371 H H 0 67.509 -2.838 217.659 -COY H372 H372 H H 0 68.213 -3.442 218.901 -COY H401 H401 H H 0 65.726 -0.557 219.406 -COY H402 H402 H H 0 66.135 -1.024 218.004 -COY H8 H8 H H 0 64.987 -3.424 217.741 -COY H411 H411 H H 0 64.086 -5.374 219.090 -COY H412 H412 H H 0 64.043 -6.097 217.692 -COY H421 H421 H H 0 62.523 -4.375 216.959 -COY H422 H422 H H 0 62.504 -3.839 218.428 -COY H451 H451 H H 0 60.319 -6.150 219.650 -COY H452 H452 H H 0 61.288 -5.044 220.077 -COY H10 H10 H H 0 64.092 -3.369 215.424 -COY H461 H461 H H 0 64.686 -1.379 211.834 -COY H462 H462 H H 0 65.980 -2.114 212.410 -COY H463 H463 H H 0 64.951 -1.422 213.408 -COY H471 H471 H H 0 62.731 -2.258 213.732 -COY H472 H472 H H 0 62.291 -3.701 213.247 -COY H473 H473 H H 0 62.345 -2.502 212.202 -COY H13 H13 H H 0 64.810 -3.537 210.684 -COY H481 H481 H H 0 63.873 -5.523 210.007 -COY H482 H482 H H 0 62.755 -4.458 210.317 -COY H491 H491 H H 0 62.759 -5.941 212.486 -COY H492 H492 H H 0 63.024 -6.979 211.350 -COY H521 H521 H H 0 59.431 -5.678 211.916 -COY H522 H522 H H 0 60.561 -5.298 212.873 -COY H531 H531 H H 0 66.967 -3.814 209.921 -COY H532 H532 H H 0 66.934 -5.117 209.023 -COY H533 H533 H H 0 68.218 -4.772 209.881 -COY H541 H541 H H 0 68.837 -6.950 209.054 -COY H542 H542 H H 0 69.373 -8.424 209.237 -COY H543 H543 H H 0 69.715 -7.314 210.323 -COY H551 H551 H H 0 66.957 -9.395 209.154 -COY H552 H552 H H 0 66.691 -7.917 208.699 -COY H561 H561 H H 0 64.878 -7.764 210.176 -COY H562 H562 H H 0 65.134 -9.221 210.674 -COY H59 H59 H H 0 64.798 -10.982 209.119 -COY H18 H18 H H 0 67.098 -9.399 211.925 -COY H601 H601 H H 0 69.700 -10.207 211.918 -COY H602 H602 H H 0 69.143 -10.302 210.463 -COY H621 H621 H H 0 68.750 -13.421 212.350 -COY H622 H622 H H 0 69.935 -12.448 212.330 -COY H H H H 0 69.314 -7.846 212.707 -COY H1P1 H1P1 H H 0 64.327 -11.870 207.109 -COY H1P2 H1P2 H H 0 63.569 -10.528 206.702 -COY H2P H2P H H 0 61.779 -11.106 208.117 -COY H3P1 H3P1 H H 0 60.861 -12.923 206.932 -COY H3P2 H3P2 H H 0 62.276 -13.239 206.289 -COY H3P3 H3P3 H H 0 61.514 -11.897 205.913 -COY H3R H3R H H 0 60.658 -11.782 212.286 -COY H2R H2R H H 0 62.440 -12.031 213.646 -COY HOR7 HOR7 H H 0 64.267 -10.865 213.408 -COY H1R H1R H H 0 61.115 -10.610 214.750 -COY H4R H4R H H 0 61.510 -9.198 211.404 -COY H5R1 H5R1 H H 0 59.348 -9.919 210.676 -COY H5R2 H5R2 H H 0 59.330 -8.534 211.432 -COY HOR8 HOR8 H H 0 57.750 -9.856 212.166 -COY H2B H2B H H 0 63.106 -7.719 213.994 -COY H4B H4B H H 0 65.334 -8.280 218.172 -COY HM51 HM51 H H 0 64.673 -10.310 220.710 -COY HM52 HM52 H H 0 65.816 -9.382 220.138 -COY HM53 HM53 H H 0 65.910 -10.948 219.947 -COY HM61 HM61 H H 0 62.746 -12.916 218.610 -COY HM62 HM62 H H 0 63.099 -12.115 219.923 -COY HM63 HM63 H H 0 64.243 -12.868 219.118 -COY H7B H7B H H 0 62.403 -11.663 216.709 -COY H711 H711 H H 0 69.868 0.868 214.283 -COY H712 H712 H H 0 68.574 0.098 214.752 -COY H721 H721 H H 0 70.312 -1.414 214.640 -COY H722 H722 H H 0 70.667 -0.968 213.168 -COY H731 H731 H H 0 69.707 -2.824 212.626 -COY H732 H732 H H 0 68.394 -1.962 212.653 -COY H741 H741 H H 0 67.468 -3.066 214.169 -COY H742 H742 H H 0 68.746 -3.138 215.089 -COY H751 H751 H H 0 68.694 -4.888 212.923 -COY H752 H752 H H 0 69.341 -5.111 214.297 -COY H6A1 H6A1 H H 0 64.443 2.780 209.901 -COY H6A2 H6A2 H H 0 65.826 2.449 209.352 -COY H8A H8A H H 0 69.823 0.652 211.299 -COY H2A H2A H H 0 64.485 1.746 214.144 +COY CO CO CO CO 2.00 66.990 -6.094 214.203 +COY N21 N21 N NRD5 -1 68.124 -7.335 215.109 +COY N22 N22 N NRD5 1 66.624 -5.242 215.907 +COY N23 N23 N NRD5 1 65.602 -5.094 213.298 +COY N24 N24 N NRD5 1 67.256 -7.130 212.620 +COY C1 C1 C CT 0 68.389 -8.591 214.356 +COY C20 C20 C CH3 0 67.099 -9.386 214.613 +COY C2 C2 C CT 0 69.781 -9.062 215.083 +COY C25 C25 C CH3 0 69.975 -10.595 215.051 +COY C26 C26 C CH2 0 71.100 -8.416 214.496 +COY C27 C27 C C 0 72.452 -8.758 215.118 +COY O28 O28 O O 0 72.893 -8.066 216.043 +COY N29 N29 N NH2 0 73.168 -9.764 214.616 +COY C3 C3 C CH1 0 69.582 -8.456 216.530 +COY C30 C30 C CH2 0 68.953 -9.268 217.709 +COY C31 C31 C CH2 0 69.935 -9.908 218.702 +COY C32 C32 C C 0 69.250 -10.698 219.800 +COY O34 O34 O O 0 69.106 -11.920 219.676 +COY N33 N33 N NH2 0 68.821 -10.044 220.873 +COY C4 C4 C CR5 0 68.767 -7.190 216.243 +COY C5 C5 C C 0 68.622 -6.050 217.051 +COY C35 C35 C CH3 0 69.763 -5.707 218.009 +COY C6 C6 C CR5 0 67.412 -5.294 217.057 +COY C7 C7 C CT 0 66.728 -4.480 218.193 +COY C36 C36 C CH3 0 66.820 -5.195 219.563 +COY C37 C37 C CH2 0 67.302 -3.014 218.307 +COY C38 C38 C C 0 66.946 -2.150 219.511 +COY O39 O39 O O 0 65.768 -1.841 219.722 +COY N40 N40 N NH2 0 67.918 -1.720 220.316 +COY C8 C8 C CH1 0 65.259 -4.359 217.644 +COY C41 C41 C CH2 0 64.181 -5.420 218.008 +COY C42 C42 C CH2 0 62.723 -5.049 217.699 +COY C43 C43 C C 0 61.715 -6.076 218.179 +COY O44 O44 O O 0 61.390 -7.007 217.433 +COY N45 N45 N NH2 0 61.205 -5.942 219.397 +COY C9 C9 C CR5 0 65.585 -4.429 216.161 +COY C10 C10 C C1 0 64.883 -3.780 215.192 +COY C11 C11 C CR5 0 64.960 -4.000 213.834 +COY C12 C12 C CT 0 64.454 -3.043 212.753 +COY C46 C46 C CH3 0 65.604 -2.120 212.289 +COY C47 C47 C CH3 0 63.278 -2.133 213.191 +COY C13 C13 C CH1 0 64.102 -4.146 211.715 +COY C48 C48 C CH2 0 62.706 -4.834 211.625 +COY C49 C49 C CH2 0 62.014 -5.498 212.828 +COY C50 C50 C C 0 60.523 -5.225 212.919 +COY O51 O51 O O 0 59.744 -5.875 212.214 +COY N52 N52 N NH2 0 60.090 -4.291 213.758 +COY C14 C14 C CR5 0 65.227 -5.176 211.953 +COY C15 C15 C C 0 65.839 -6.076 211.005 +COY C53 C53 C CH3 0 65.408 -5.976 209.537 +COY C16 C16 C CR5 0 66.851 -7.050 211.363 +COY C17 C17 C CT 0 67.669 -8.079 210.521 +COY C54 C54 C CH3 0 68.789 -7.278 209.786 +COY C55 C55 C CH2 0 66.912 -8.936 209.453 +COY C56 C56 C CH2 0 65.579 -9.602 209.844 +COY C57 C57 C C 0 64.734 -9.967 208.641 +COY O58 O58 O O 0 64.043 -9.089 208.102 +COY N59 N59 N NH1 0 64.761 -11.238 208.200 +COY C18 C18 C CH1 0 68.213 -9.022 211.670 +COY C60 C60 C CH2 0 69.387 -9.993 211.352 +COY C61 C61 C C 0 69.049 -11.482 211.313 +COY O63 O63 O O 0 68.006 -11.882 210.783 +COY N62 N62 N NH2 0 69.937 -12.335 211.824 +COY C19 C19 C CH1 0 68.380 -8.081 212.893 +COY C1P C1P C CH2 0 64.018 -11.757 207.057 +COY C2P C2P C CH1 0 62.568 -12.110 207.370 +COY C3P C3P C CH3 0 61.793 -12.694 206.209 +COY O3 O3 O O2 0 62.580 -13.076 208.458 +COY O4 O4 O O 0 61.802 -14.186 210.545 +COY O5 O5 O OP -1 60.180 -12.731 209.207 +COY P P P P 0 61.571 -12.993 209.682 +COY O2 O2 O O2 0 62.137 -11.689 210.437 +COY C3R C3R C CH1 0 61.515 -11.186 211.616 +COY C2R C2R C CH1 0 62.423 -11.234 212.856 +COY O7R O7R O OH1 0 63.784 -10.998 212.545 +COY C1R C1R C CH1 0 61.799 -10.138 213.713 +COY O6R O6R O O2 0 61.336 -9.143 212.794 +COY C4R C4R C CH1 0 61.247 -9.684 211.457 +COY C5R C5R C CH2 0 59.913 -9.291 210.856 +COY O8R O8R O OH1 0 58.814 -9.609 211.696 +COY N1B N1B N NR5 0 62.692 -9.520 214.686 +COY C8B C8B C CR56 0 62.897 -9.926 215.993 +COY C2B C2B C CR15 0 63.481 -8.434 214.498 +COY N3B N3B N NRD5 0 64.168 -8.098 215.562 +COY C9B C9B C CR56 0 63.826 -9.033 216.535 +COY C4B C4B C CR16 0 64.252 -9.172 217.855 +COY C5B C5B C CR6 0 63.749 -10.197 218.633 +COY C5M C5M C CH3 0 64.238 -10.323 220.065 +COY C6B C6B C CR6 0 62.803 -11.113 218.078 +COY C6M C6M C CH3 0 62.230 -12.252 218.893 +COY C7B C7B C CR16 0 62.382 -10.965 216.761 +COY C71 C71 C CH2 0 68.982 -0.024 214.456 +COY C72 C72 C CH2 0 69.980 -1.196 214.384 +COY C73 C73 C CH2 0 69.545 -2.453 213.629 +COY C74 C74 C CH2 0 68.588 -3.419 214.332 +COY C75 C75 C CH2 -1 68.430 -4.777 213.670 +COY N6A N6A N NH2 0 66.246 2.567 209.728 +COY C6A C6A C CR6 0 66.300 2.082 210.969 +COY C5A C5A C CR56 0 67.459 1.521 211.538 +COY N7A N7A N NRD5 0 68.740 1.323 211.043 +COY C8A C8A C CR15 0 69.378 0.765 212.046 +COY N9A N9A N NR5 0 68.604 0.562 213.161 +COY C4A C4A C CR56 0 67.365 1.060 212.839 +COY N3A N3A N NRD6 0 66.272 1.094 213.625 +COY C2A C2A C CR16 0 65.245 1.643 212.985 +COY N1A N1A N NRD6 0 65.186 2.129 211.740 +COY H201 H201 H H 0 67.165 -10.272 214.209 +COY H202 H202 H H 0 66.335 -8.925 214.230 +COY H203 H203 H H 0 66.947 -9.485 215.566 +COY H251 H251 H H 0 70.702 -10.851 215.647 +COY H252 H252 H H 0 70.190 -10.882 214.147 +COY H253 H253 H H 0 69.164 -11.048 215.340 +COY H261 H261 H H 0 71.002 -7.430 214.523 +COY H262 H262 H H 0 71.162 -8.660 213.540 +COY H291 H291 H H 0 73.954 -9.971 214.974 +COY H292 H292 H H 0 72.867 -10.235 213.923 +COY H3 H3 H H 0 70.457 -8.137 216.837 +COY H301 H301 H H 0 68.384 -9.979 217.343 +COY H302 H302 H H 0 68.363 -8.668 218.221 +COY H311 H311 H H 0 70.470 -9.210 219.107 +COY H312 H312 H H 0 70.531 -10.498 218.218 +COY H331 H331 H H 0 68.419 -10.494 221.523 +COY H332 H332 H H 0 68.927 -9.165 220.958 +COY H351 H351 H H 0 70.613 -5.825 217.557 +COY H352 H352 H H 0 69.723 -6.293 218.781 +COY H353 H353 H H 0 69.688 -4.788 218.301 +COY H361 H361 H H 0 67.701 -5.052 219.956 +COY H362 H362 H H 0 66.681 -6.154 219.442 +COY H363 H363 H H 0 66.142 -4.843 220.173 +COY H371 H371 H H 0 67.044 -2.519 217.514 +COY H372 H372 H H 0 68.266 -3.080 218.274 +COY H401 H401 H H 0 67.720 -1.218 221.020 +COY H402 H402 H H 0 68.769 -1.927 220.157 +COY H8 H8 H H 0 64.889 -3.459 217.840 +COY H411 H411 H H 0 64.232 -5.613 218.969 +COY H412 H412 H H 0 64.394 -6.252 217.534 +COY H421 H421 H H 0 62.624 -4.942 216.743 +COY H422 H422 H H 0 62.521 -4.197 218.114 +COY H451 H451 H H 0 60.612 -6.536 219.686 +COY H452 H452 H H 0 61.441 -5.274 219.935 +COY H10 H10 H H 0 64.292 -3.116 215.502 +COY H461 H461 H H 0 65.317 -1.593 211.516 +COY H462 H462 H H 0 66.383 -2.654 212.040 +COY H463 H463 H H 0 65.856 -1.518 213.015 +COY H471 H471 H H 0 63.600 -1.442 213.805 +COY H472 H472 H H 0 62.603 -2.663 213.647 +COY H473 H473 H H 0 62.878 -1.709 212.406 +COY H13 H13 H H 0 64.267 -3.754 210.819 +COY H481 H481 H H 0 62.776 -5.527 210.932 +COY H482 H482 H H 0 62.081 -4.161 211.268 +COY H491 H491 H H 0 62.436 -5.199 213.645 +COY H492 H492 H H 0 62.143 -6.452 212.763 +COY H521 H521 H H 0 59.219 -4.125 213.808 +COY H522 H522 H H 0 60.643 -3.827 214.277 +COY H531 H531 H H 0 64.995 -5.121 209.354 +COY H532 H532 H H 0 64.774 -6.683 209.342 +COY H533 H533 H H 0 66.179 -6.070 208.960 +COY H541 H541 H H 0 68.386 -6.631 209.181 +COY H542 H542 H H 0 69.353 -7.882 209.267 +COY H543 H543 H H 0 69.341 -6.801 210.434 +COY H551 H551 H H 0 67.510 -9.647 209.146 +COY H552 H552 H H 0 66.738 -8.374 208.672 +COY H561 H561 H H 0 65.074 -9.001 210.407 +COY H562 H562 H H 0 65.761 -10.400 210.361 +COY H59 H59 H H 0 65.273 -11.803 208.633 +COY H18 H18 H H 0 67.452 -9.599 211.942 +COY H601 H601 H H 0 70.089 -9.859 212.009 +COY H602 H602 H H 0 69.770 -9.763 210.490 +COY H621 H621 H H 0 69.759 -13.205 211.834 +COY H622 H622 H H 0 70.717 -12.050 212.142 +COY H H H H 0 69.223 -7.596 212.756 +COY H1P1 H1P1 H H 0 64.479 -12.564 206.726 +COY H1P2 H1P2 H H 0 64.035 -11.083 206.336 +COY H2P H2P H H 0 62.126 -11.271 207.669 +COY H3P1 H3P1 H H 0 60.883 -12.888 206.492 +COY H3P2 H3P2 H H 0 62.220 -13.516 205.911 +COY H3P3 H3P3 H H 0 61.773 -12.056 205.475 +COY H3R H3R H H 0 60.678 -11.680 211.802 +COY H2R H2R H H 0 62.316 -12.111 213.304 +COY HOR7 HOR7 H H 0 64.270 -11.152 213.214 +COY H1R H1R H H 0 61.014 -10.512 214.196 +COY H4R H4R H H 0 61.968 -9.288 210.904 +COY H5R1 H5R1 H H 0 59.799 -9.739 209.993 +COY H5R2 H5R2 H H 0 59.917 -8.327 210.686 +COY HOR8 HOR8 H H 0 58.098 -9.368 211.316 +COY H2B H2B H H 0 63.525 -7.979 213.682 +COY H4B H4B H H 0 64.878 -8.566 218.216 +COY HM51 HM51 H H 0 63.483 -10.298 220.677 +COY HM52 HM52 H H 0 64.838 -9.588 220.281 +COY HM53 HM53 H H 0 64.718 -11.161 220.176 +COY HM61 HM61 H H 0 61.564 -12.734 218.375 +COY HM62 HM62 H H 0 61.804 -11.904 219.695 +COY HM63 HM63 H H 0 62.940 -12.868 219.143 +COY H7B H7B H H 0 61.750 -11.577 216.392 +COY H711 H711 H H 0 69.371 0.682 215.013 +COY H712 H712 H H 0 68.172 -0.336 214.908 +COY H721 H721 H H 0 70.205 -1.452 215.306 +COY H722 H722 H H 0 70.805 -0.862 213.969 +COY H731 H731 H H 0 70.353 -2.957 213.385 +COY H732 H732 H H 0 69.113 -2.183 212.789 +COY H741 H741 H H 0 67.714 -2.978 214.382 +COY H742 H742 H H 0 68.914 -3.545 215.249 +COY H751 H751 H H 0 68.232 -4.648 212.755 +COY H752 H752 H H 0 69.255 -5.233 213.740 +COY H6A1 H6A1 H H 0 65.495 2.908 209.417 +COY H6A2 H6A2 H H 0 66.962 2.546 209.216 +COY H8A H8A H H 0 70.288 0.509 211.998 +COY H2A H2A H H 0 64.441 1.699 213.480 loop_ _chem_comp_tree.comp_id @@ -683,11 +682,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -COY CO N21 SING n 1.91 0.02 1.91 0.02 -COY CO N22 SING n 1.91 0.02 1.91 0.02 -COY CO N23 SING n 1.91 0.02 1.91 0.02 -COY CO N24 SING n 1.91 0.02 1.91 0.02 -COY CO C75 SING n 1.95 0.04 1.95 0.04 +COY CO N21 SINGLE n 1.91 0.02 1.91 0.02 +COY CO N22 SINGLE n 1.91 0.02 1.91 0.02 +COY CO N23 SINGLE n 1.91 0.02 1.91 0.02 +COY CO N24 SINGLE n 1.91 0.02 1.91 0.02 +COY CO C75 SINGLE n 1.95 0.04 1.95 0.04 COY N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 COY N21 C4 SINGLE n 1.294 0.0168 1.294 0.0168 COY N22 C6 DOUBLE n 1.357 0.0200 1.357 0.0200 @@ -911,413 +910,421 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -COY CO C75 C74 109.47 5.0 -COY CO C75 H751 109.47 5.0 -COY CO C75 H752 109.47 5.0 -COY C1 N21 C4 108.128 3.00 -COY C6 N22 C9 108.742 1.50 -COY C11 N23 C14 108.742 1.50 -COY C16 N24 C19 108.128 3.00 -COY N21 C1 C20 110.055 3.00 -COY N21 C1 C2 104.755 3.00 -COY N21 C1 C19 108.813 3.00 -COY C20 C1 C2 113.530 3.00 -COY C20 C1 C19 111.229 3.00 -COY C2 C1 C19 114.334 3.00 -COY C1 C20 H201 109.484 1.50 -COY C1 C20 H202 109.484 1.50 -COY C1 C20 H203 109.484 1.50 -COY H201 C20 H202 109.496 2.13 -COY H201 C20 H203 109.496 2.13 -COY H202 C20 H203 109.496 2.13 -COY C1 C2 C25 113.530 3.00 -COY C1 C2 C26 113.530 3.00 -COY C1 C2 C3 104.595 3.00 -COY C25 C2 C26 110.191 1.50 -COY C25 C2 C3 114.132 1.50 -COY C26 C2 C3 107.144 1.50 -COY C2 C25 H251 109.469 1.50 -COY C2 C25 H252 109.469 1.50 -COY C2 C25 H253 109.469 1.50 -COY H251 C25 H252 109.332 1.58 -COY H251 C25 H253 109.332 1.58 -COY H252 C25 H253 109.332 1.58 -COY C2 C26 C27 115.051 1.50 -COY C2 C26 H261 108.507 1.50 -COY C2 C26 H262 108.507 1.50 -COY C27 C26 H261 108.462 1.50 -COY C27 C26 H262 108.462 1.50 -COY H261 C26 H262 107.490 1.50 -COY C26 C27 O28 121.175 2.80 -COY C26 C27 N29 116.762 3.00 -COY O28 C27 N29 122.063 1.50 -COY C27 N29 H291 119.975 1.50 -COY C27 N29 H292 119.975 1.50 -COY H291 N29 H292 120.050 3.00 -COY C2 C3 C30 118.950 1.50 -COY C2 C3 C4 103.889 3.00 -COY C2 C3 H3 108.277 1.50 -COY C30 C3 C4 111.549 3.00 -COY C30 C3 H3 109.515 1.50 -COY C4 C3 H3 111.033 3.00 -COY C3 C30 C31 114.209 3.00 -COY C3 C30 H301 108.813 1.50 -COY C3 C30 H302 108.813 1.50 -COY C31 C30 H301 108.703 1.50 -COY C31 C30 H302 108.703 1.50 -COY H301 C30 H302 107.711 1.50 -COY C30 C31 C32 113.468 3.00 -COY C30 C31 H311 108.869 1.50 -COY C30 C31 H312 108.869 1.50 -COY C32 C31 H311 108.867 1.50 -COY C32 C31 H312 108.867 1.50 -COY H311 C31 H312 107.930 1.50 -COY C31 C32 O34 120.409 1.50 -COY C31 C32 N33 117.063 2.62 -COY O34 C32 N33 122.527 1.50 -COY C32 N33 H331 119.917 2.87 -COY C32 N33 H332 119.917 2.87 -COY H331 N33 H332 120.165 3.00 -COY N21 C4 C3 112.289 2.95 -COY N21 C4 C5 123.194 3.00 -COY C3 C4 C5 124.518 3.00 -COY C4 C5 C35 118.925 1.50 -COY C4 C5 C6 122.150 3.00 -COY C35 C5 C6 118.925 1.50 -COY C5 C35 H351 109.470 1.50 -COY C5 C35 H352 109.470 1.50 -COY C5 C35 H353 109.470 1.50 -COY H351 C35 H352 109.470 1.50 -COY H351 C35 H353 109.470 1.50 -COY H352 C35 H353 109.470 1.50 -COY N22 C6 C5 123.098 1.50 -COY N22 C6 C7 112.181 1.50 -COY C5 C6 C7 124.721 3.00 -COY C6 C7 C36 110.864 1.70 -COY C6 C7 C37 111.549 3.00 -COY C6 C7 C8 103.889 3.00 -COY C36 C7 C37 110.778 1.50 -COY C36 C7 C8 111.605 1.50 -COY C37 C7 C8 106.147 3.00 -COY C7 C36 H361 109.463 1.50 -COY C7 C36 H362 109.463 1.50 -COY C7 C36 H363 109.463 1.50 -COY H361 C36 H362 109.332 1.58 -COY H361 C36 H363 109.332 1.58 -COY H362 C36 H363 109.332 1.58 -COY C7 C37 C38 115.438 2.39 -COY C7 C37 H371 108.418 1.50 -COY C7 C37 H372 108.418 1.50 -COY C38 C37 H371 108.462 1.50 -COY C38 C37 H372 108.462 1.50 -COY H371 C37 H372 107.490 1.50 -COY C37 C38 O39 121.175 2.80 -COY C37 C38 N40 116.762 3.00 -COY O39 C38 N40 122.063 1.50 -COY C38 N40 H401 119.975 1.50 -COY C38 N40 H402 119.975 1.50 -COY H401 N40 H402 120.050 3.00 -COY C7 C8 C41 114.479 1.67 -COY C7 C8 C9 103.889 3.00 -COY C7 C8 H8 110.439 1.50 -COY C41 C8 C9 111.549 3.00 -COY C41 C8 H8 109.515 1.50 -COY C9 C8 H8 111.033 3.00 -COY C8 C41 C42 114.209 3.00 -COY C8 C41 H411 108.813 1.50 -COY C8 C41 H412 108.813 1.50 -COY C42 C41 H411 108.703 1.50 -COY C42 C41 H412 108.703 1.50 -COY H411 C41 H412 107.711 1.50 -COY C41 C42 C43 113.468 3.00 -COY C41 C42 H421 108.869 1.50 -COY C41 C42 H422 108.869 1.50 -COY C43 C42 H421 108.867 1.50 -COY C43 C42 H422 108.867 1.50 -COY H421 C42 H422 107.930 1.50 -COY C42 C43 O44 120.409 1.50 -COY C42 C43 N45 117.063 2.62 -COY O44 C43 N45 122.527 1.50 -COY C43 N45 H451 119.917 2.87 -COY C43 N45 H452 119.917 2.87 -COY H451 N45 H452 120.165 3.00 -COY N22 C9 C8 113.183 1.78 -COY N22 C9 C10 123.425 3.00 -COY C8 C9 C10 123.392 3.00 -COY C9 C10 C11 124.283 3.00 -COY C9 C10 H10 117.859 2.75 -COY C11 C10 H10 117.859 2.75 -COY N23 C11 C10 123.534 3.00 -COY N23 C11 C12 113.814 1.50 -COY C10 C11 C12 122.652 2.57 -COY C11 C12 C46 110.864 1.70 -COY C11 C12 C47 110.864 1.70 -COY C11 C12 C13 103.889 3.00 -COY C46 C12 C47 109.315 1.50 -COY C46 C12 C13 112.404 3.00 -COY C47 C12 C13 112.404 3.00 -COY C12 C46 H461 109.464 1.50 -COY C12 C46 H462 109.464 1.50 -COY C12 C46 H463 109.464 1.50 -COY H461 C46 H462 109.332 1.58 -COY H461 C46 H463 109.332 1.58 -COY H462 C46 H463 109.332 1.58 -COY C12 C47 H471 109.464 1.50 -COY C12 C47 H472 109.464 1.50 -COY C12 C47 H473 109.464 1.50 -COY H471 C47 H472 109.332 1.58 -COY H471 C47 H473 109.332 1.58 -COY H472 C47 H473 109.332 1.58 -COY C12 C13 C48 115.886 3.00 -COY C12 C13 C14 103.889 3.00 -COY C12 C13 H13 110.273 1.50 -COY C48 C13 C14 111.549 3.00 -COY C48 C13 H13 109.515 1.50 -COY C14 C13 H13 111.033 3.00 -COY C13 C48 C49 114.209 3.00 -COY C13 C48 H481 108.813 1.50 -COY C13 C48 H482 108.813 1.50 -COY C49 C48 H481 108.703 1.50 -COY C49 C48 H482 108.703 1.50 -COY H481 C48 H482 107.711 1.50 -COY C48 C49 C50 113.468 3.00 -COY C48 C49 H491 108.869 1.50 -COY C48 C49 H492 108.869 1.50 -COY C50 C49 H491 108.867 1.50 -COY C50 C49 H492 108.867 1.50 -COY H491 C49 H492 107.930 1.50 -COY C49 C50 O51 120.409 1.50 -COY C49 C50 N52 117.063 2.62 -COY O51 C50 N52 122.527 1.50 -COY C50 N52 H521 119.917 2.87 -COY C50 N52 H522 119.917 2.87 -COY H521 N52 H522 120.165 3.00 -COY N23 C14 C13 111.833 1.78 -COY N23 C14 C15 123.272 1.50 -COY C13 C14 C15 124.895 3.00 -COY C14 C15 C53 118.925 1.50 -COY C14 C15 C16 122.150 3.00 -COY C53 C15 C16 118.925 1.50 -COY C15 C53 H531 109.470 1.50 -COY C15 C53 H532 109.470 1.50 -COY C15 C53 H533 109.470 1.50 -COY H531 C53 H532 109.470 1.50 -COY H531 C53 H533 109.470 1.50 -COY H532 C53 H533 109.470 1.50 -COY N24 C16 C15 123.194 3.00 -COY N24 C16 C17 112.289 2.95 -COY C15 C16 C17 124.518 3.00 -COY C16 C17 C54 110.864 1.70 -COY C16 C17 C55 111.549 3.00 -COY C16 C17 C18 103.889 3.00 -COY C54 C17 C55 109.774 1.50 -COY C54 C17 C18 111.996 1.50 -COY C55 C17 C18 110.822 1.50 -COY C17 C54 H541 109.463 1.50 -COY C17 C54 H542 109.463 1.50 -COY C17 C54 H543 109.463 1.50 -COY H541 C54 H542 109.332 1.58 -COY H541 C54 H543 109.332 1.58 -COY H542 C54 H543 109.332 1.58 -COY C17 C55 C56 115.629 1.50 -COY C17 C55 H551 108.531 1.50 -COY C17 C55 H552 108.531 1.50 -COY C56 C55 H551 108.376 1.50 -COY C56 C55 H552 108.376 1.50 -COY H551 C55 H552 107.571 1.50 -COY C55 C56 C57 113.194 3.00 -COY C55 C56 H561 109.494 1.50 -COY C55 C56 H562 109.494 1.50 -COY C57 C56 H561 109.407 1.50 -COY C57 C56 H562 109.407 1.50 -COY H561 C56 H562 107.930 1.50 -COY C56 C57 O58 121.526 2.07 -COY C56 C57 N59 116.443 2.17 -COY O58 C57 N59 122.032 1.50 -COY C57 N59 C1P 123.276 3.00 -COY C57 N59 H59 118.025 3.00 -COY C1P N59 H59 118.699 1.50 -COY C17 C18 C60 115.816 1.50 -COY C17 C18 C19 104.595 3.00 -COY C17 C18 H18 107.985 1.50 -COY C60 C18 C19 114.226 3.00 -COY C60 C18 H18 108.011 1.50 -COY C19 C18 H18 107.700 2.40 -COY C18 C60 C61 112.782 3.00 -COY C18 C60 H601 108.983 1.50 -COY C18 C60 H602 108.983 1.50 -COY C61 C60 H601 108.950 1.50 -COY C61 C60 H602 108.950 1.50 -COY H601 C60 H602 107.658 1.50 -COY C60 C61 O63 120.779 1.50 -COY C60 C61 N62 116.858 1.50 -COY O63 C61 N62 122.364 1.50 -COY C61 N62 H621 119.975 1.50 -COY C61 N62 H622 119.975 1.50 -COY H621 N62 H622 120.050 3.00 -COY N24 C19 C1 108.813 3.00 -COY N24 C19 C18 104.755 3.00 -COY N24 C19 H 110.121 1.50 -COY C1 C19 C18 114.334 3.00 -COY C1 C19 H 108.123 1.50 -COY C18 C19 H 110.152 2.22 -COY N59 C1P C2P 112.555 3.00 -COY N59 C1P H1P1 108.796 1.50 -COY N59 C1P H1P2 108.796 1.50 -COY C2P C1P H1P1 108.903 1.50 -COY C2P C1P H1P2 108.903 1.50 -COY H1P1 C1P H1P2 108.043 1.50 -COY C1P C2P C3P 112.612 3.00 -COY C1P C2P O3 108.543 3.00 -COY C1P C2P H2P 108.403 3.00 -COY C3P C2P O3 109.010 1.50 -COY C3P C2P H2P 109.577 1.50 -COY O3 C2P H2P 109.940 1.50 -COY C2P C3P H3P1 109.477 1.50 -COY C2P C3P H3P2 109.477 1.50 -COY C2P C3P H3P3 109.477 1.50 -COY H3P1 C3P H3P2 109.425 1.50 -COY H3P1 C3P H3P3 109.425 1.50 -COY H3P2 C3P H3P3 109.425 1.50 -COY C2P O3 P 120.743 1.50 -COY O3 P O4 108.942 3.00 -COY O3 P O5 108.942 3.00 -COY O3 P O2 99.698 1.50 -COY O4 P O5 118.304 1.50 -COY O4 P O2 109.493 3.00 -COY O5 P O2 109.493 3.00 -COY P O2 C3R 121.082 1.50 -COY O2 C3R C2R 111.755 2.80 -COY O2 C3R C4R 109.279 2.42 -COY O2 C3R H3R 110.576 1.50 -COY C2R C3R C4R 102.511 1.50 -COY C2R C3R H3R 110.368 2.92 -COY C4R C3R H3R 110.726 2.46 -COY C3R C2R O7R 112.059 3.00 -COY C3R C2R C1R 101.348 1.50 -COY C3R C2R H2R 110.368 2.92 -COY O7R C2R C1R 110.814 3.00 -COY O7R C2R H2R 110.904 1.50 -COY C1R C2R H2R 110.342 1.91 -COY C2R O7R HOR7 109.217 3.00 -COY C2R C1R O6R 106.114 1.65 -COY C2R C1R N1B 113.836 2.21 -COY C2R C1R H1R 109.222 1.50 -COY O6R C1R N1B 108.593 1.50 -COY O6R C1R H1R 109.833 2.53 -COY N1B C1R H1R 109.130 1.50 -COY C1R O6R C4R 109.502 2.85 -COY C3R C4R O6R 105.543 1.50 -COY C3R C4R C5R 114.817 2.32 -COY C3R C4R H4R 109.150 1.50 -COY O6R C4R C5R 109.116 1.52 -COY O6R C4R H4R 109.120 1.50 -COY C5R C4R H4R 108.980 1.50 -COY C4R C5R O8R 111.425 3.00 -COY C4R C5R H5R1 109.295 2.17 -COY C4R C5R H5R2 109.295 2.17 -COY O8R C5R H5R1 109.289 1.50 -COY O8R C5R H5R2 109.289 1.50 -COY H5R1 C5R H5R2 108.243 3.00 -COY C5R O8R HOR8 109.004 3.00 -COY C1R N1B C8B 126.742 3.00 -COY C1R N1B C2B 126.845 3.00 -COY C8B N1B C2B 106.414 1.50 -COY N1B C8B C9B 106.420 1.50 -COY N1B C8B C7B 132.299 1.74 -COY C9B C8B C7B 121.281 1.50 -COY N1B C2B N3B 112.636 1.50 -COY N1B C2B H2B 122.941 3.00 -COY N3B C2B H2B 124.423 1.50 -COY C2B N3B C9B 105.259 1.50 -COY C8B C9B N3B 109.271 3.00 -COY C8B C9B C4B 120.181 1.50 -COY N3B C9B C4B 130.548 1.50 -COY C9B C4B C5B 119.252 1.50 -COY C9B C4B H4B 120.513 1.50 -COY C5B C4B H4B 120.235 1.50 -COY C4B C5B C5M 119.582 1.50 -COY C4B C5B C6B 120.222 1.50 -COY C5M C5B C6B 120.196 1.50 -COY C5B C5M HM51 109.570 1.50 -COY C5B C5M HM52 109.570 1.50 -COY C5B C5M HM53 109.570 1.50 -COY HM51 C5M HM52 109.334 1.91 -COY HM51 C5M HM53 109.334 1.91 -COY HM52 C5M HM53 109.334 1.91 -COY C5B C6B C6M 120.196 1.50 -COY C5B C6B C7B 120.222 1.50 -COY C6M C6B C7B 119.582 1.50 -COY C6B C6M HM61 109.570 1.50 -COY C6B C6M HM62 109.570 1.50 -COY C6B C6M HM63 109.570 1.50 -COY HM61 C6M HM62 109.334 1.91 -COY HM61 C6M HM63 109.334 1.91 -COY HM62 C6M HM63 109.334 1.91 -COY C8B C7B C6B 118.842 1.50 -COY C8B C7B H7B 120.938 1.50 -COY C6B C7B H7B 120.219 1.50 -COY C72 C71 N9A 112.803 1.50 -COY C72 C71 H711 109.163 1.50 -COY C72 C71 H712 109.163 1.50 -COY N9A C71 H711 109.019 1.50 -COY N9A C71 H712 109.019 1.50 -COY H711 C71 H712 107.828 1.50 -COY C71 C72 C73 113.108 3.00 -COY C71 C72 H721 109.117 2.01 -COY C71 C72 H722 109.117 2.01 -COY C73 C72 H721 108.961 1.50 -COY C73 C72 H722 108.961 1.50 -COY H721 C72 H722 107.913 1.50 -COY C72 C73 C74 113.986 3.00 -COY C72 C73 H731 108.887 1.50 -COY C72 C73 H732 108.887 1.50 -COY C74 C73 H731 108.455 3.00 -COY C74 C73 H732 108.455 3.00 -COY H731 C73 H732 107.566 1.82 -COY C73 C74 C75 111.339 3.00 -COY C73 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124.423 1.50 +COY C2B N3B C9B 105.259 1.50 +COY C8B C9B N3B 109.271 3.00 +COY C8B C9B C4B 120.181 1.50 +COY N3B C9B C4B 130.548 1.50 +COY C9B C4B C5B 119.252 1.50 +COY C9B C4B H4B 120.513 1.50 +COY C5B C4B H4B 120.235 1.50 +COY C4B C5B C5M 119.582 1.50 +COY C4B C5B C6B 120.222 1.50 +COY C5M C5B C6B 120.196 1.50 +COY C5B C5M HM51 109.570 1.50 +COY C5B C5M HM52 109.570 1.50 +COY C5B C5M HM53 109.570 1.50 +COY HM51 C5M HM52 109.334 1.91 +COY HM51 C5M HM53 109.334 1.91 +COY HM52 C5M HM53 109.334 1.91 +COY C5B C6B C6M 120.196 1.50 +COY C5B C6B C7B 120.222 1.50 +COY C6M C6B C7B 119.582 1.50 +COY C6B C6M HM61 109.570 1.50 +COY C6B C6M HM62 109.570 1.50 +COY C6B C6M HM63 109.570 1.50 +COY HM61 C6M HM62 109.334 1.91 +COY HM61 C6M HM63 109.334 1.91 +COY HM62 C6M HM63 109.334 1.91 +COY C8B C7B C6B 118.842 1.50 +COY C8B C7B H7B 120.938 1.50 +COY C6B C7B H7B 120.219 1.50 +COY C72 C71 N9A 112.803 1.50 +COY C72 C71 H711 109.163 1.50 +COY C72 C71 H712 109.163 1.50 +COY N9A C71 H711 109.019 1.50 +COY N9A C71 H712 109.019 1.50 +COY H711 C71 H712 107.828 1.50 +COY C71 C72 C73 113.108 3.00 +COY C71 C72 H721 109.117 2.01 +COY C71 C72 H722 109.117 2.01 +COY C73 C72 H721 108.961 1.50 +COY C73 C72 H722 108.961 1.50 +COY H721 C72 H722 107.913 1.50 +COY C72 C73 C74 113.986 3.00 +COY C72 C73 H731 108.887 1.50 +COY C72 C73 H732 108.887 1.50 +COY C74 C73 H731 108.455 3.00 +COY C74 C73 H732 108.455 3.00 +COY H731 C73 H732 107.566 1.82 +COY C73 C74 C75 111.339 3.00 +COY C73 C74 H741 106.856 3.00 +COY C73 C74 H742 106.856 3.00 +COY C75 C74 H741 109.211 1.50 +COY C75 C74 H742 109.211 1.50 +COY H741 C74 H742 107.966 3.00 +COY C74 C75 H751 109.471 3.00 +COY C74 C75 H752 109.471 3.00 +COY H751 C75 H752 109.471 3.00 +COY C6A N6A H6A1 119.818 3.00 +COY C6A N6A H6A2 119.818 3.00 +COY H6A1 N6A H6A2 120.363 3.00 +COY N6A C6A C5A 123.769 1.50 +COY N6A C6A N1A 118.848 1.50 +COY C5A C6A N1A 117.383 1.50 +COY C6A C5A N7A 132.507 1.50 +COY C6A C5A C4A 117.005 1.50 +COY N7A C5A C4A 110.488 1.50 +COY C5A N7A C8A 103.623 1.50 +COY N7A C8A N9A 114.059 1.50 +COY N7A C8A H8A 123.236 1.50 +COY N9A C8A H8A 122.698 1.50 +COY C71 N9A C8A 127.797 1.50 +COY C71 N9A C4A 126.328 1.50 +COY C8A N9A C4A 105.876 1.50 +COY C5A C4A N9A 105.963 1.50 +COY C5A C4A N3A 126.905 1.50 +COY N9A C4A N3A 127.132 1.50 +COY C4A N3A C2A 110.877 1.50 +COY N3A C2A N1A 129.218 1.50 +COY N3A C2A H2A 115.423 1.50 +COY N1A C2A H2A 115.359 1.50 +COY C6A N1A C2A 118.611 1.50 +COY N21 CO N22 89.81 1.23 +COY N21 CO N23 172.69 3.5 +COY N21 CO N24 89.81 1.23 +COY N21 CO C75 93.6 2.5 +COY N22 CO N23 89.81 1.23 +COY N22 CO N24 172.69 3.5 +COY N22 CO C75 93.6 2.5 +COY N23 CO N24 89.81 1.23 +COY N23 CO C75 93.6 2.5 +COY N24 CO C75 93.6 2.5 loop_ _chem_comp_tor.comp_id @@ -1329,136 +1336,110 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -COY sp2_sp2_61 C3 C4 N21 C1 0.000 5.0 1 -COY sp2_sp3_20 C4 N21 C1 C20 120.000 20.0 6 -COY const_39 C5A C4A N9A C8A 0.000 0.0 1 -COY const_42 N3A C4A N9A C71 0.000 0.0 1 -COY const_13 C5A C4A N3A C2A 0.000 0.0 1 -COY const_15 N1A C2A N3A C4A 0.000 0.0 1 -COY const_17 N3A C2A N1A C6A 0.000 0.0 1 -COY sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 -COY sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 -COY sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 -COY sp2_sp3_50 O34 C32 C31 C30 120.000 20.0 6 -COY sp2_sp2_71 C31 C32 N33 H331 180.000 5.0 2 -COY sp2_sp2_74 O34 C32 N33 H332 180.000 5.0 2 -COY sp2_sp2_75 C3 C4 C5 C6 180.000 5.0 2 -COY sp2_sp2_78 N21 C4 C5 C35 180.000 5.0 2 -COY sp2_sp3_55 C4 C5 C35 H351 0.000 20.0 6 -COY sp2_sp2_79 C35 C5 C6 C7 180.000 5.0 2 -COY sp2_sp2_82 C4 C5 C6 N22 180.000 5.0 2 -COY sp2_sp2_59 C7 C6 N22 C9 0.000 5.0 1 -COY sp2_sp2_63 C8 C9 N22 C6 0.000 5.0 1 -COY sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 -COY sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 -COY sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 -COY sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 -COY sp2_sp3_62 O39 C38 C37 C7 120.000 20.0 6 -COY sp2_sp2_83 C37 C38 N40 H401 180.000 5.0 2 -COY sp2_sp2_86 O39 C38 N40 H402 180.000 5.0 2 -COY sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 -COY sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 -COY sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 -COY sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 -COY sp2_sp2_65 C13 C14 N23 C11 0.000 5.0 1 -COY sp2_sp3_68 O44 C43 C42 C41 120.000 20.0 6 -COY sp2_sp2_87 C42 C43 N45 H451 180.000 5.0 2 -COY sp2_sp2_90 O44 C43 N45 H452 180.000 5.0 2 -COY sp2_sp2_91 C11 C10 C9 C8 180.000 5.0 2 -COY sp2_sp2_94 H10 C10 C9 N22 180.000 5.0 2 -COY sp2_sp2_95 C9 C10 C11 C12 180.000 5.0 2 -COY sp2_sp2_98 H10 C10 C11 N23 180.000 5.0 2 -COY sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -COY sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 -COY sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 -COY sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -COY sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -COY sp2_sp3_41 C16 N24 C19 C1 120.000 20.0 6 -COY sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 -COY sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -COY sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 -COY sp2_sp3_74 O51 C50 C49 C48 120.000 20.0 6 -COY sp2_sp2_99 C49 C50 N52 H521 180.000 5.0 2 -COY sp2_sp2_102 O51 C50 N52 H522 180.000 5.0 2 -COY sp2_sp2_103 C13 C14 C15 C16 180.000 5.0 2 -COY sp2_sp2_106 N23 C14 C15 C53 180.000 5.0 2 -COY sp2_sp3_79 C14 C15 C53 H531 0.000 20.0 6 -COY sp2_sp2_107 C53 C15 C16 C17 180.000 5.0 2 -COY sp2_sp2_110 C14 C15 C16 N24 180.000 5.0 2 -COY sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -COY sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 -COY sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 -COY sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 -COY sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 -COY sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 -COY sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 -COY sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 -COY sp2_sp3_86 O58 C57 C56 C55 120.000 20.0 6 -COY sp2_sp2_111 C56 C57 N59 C1P 180.000 5.0 2 -COY sp2_sp2_114 O58 C57 N59 H59 180.000 5.0 2 -COY sp2_sp3_92 C57 N59 C1P C2P 120.000 20.0 6 -COY sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 -COY sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -COY sp2_sp3_98 O63 C61 C60 C18 120.000 20.0 6 -COY sp2_sp2_115 C60 C61 N62 H621 180.000 5.0 2 -COY sp2_sp2_118 O63 C61 N62 H622 180.000 5.0 2 -COY sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 -COY sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 -COY sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 -COY sp3_sp3_264 C2P O3 P O4 60.000 10.0 3 -COY sp3_sp3_266 C3R O2 P O3 -60.000 10.0 3 -COY sp3_sp3_41 C25 C2 C3 C30 60.000 10.0 3 -COY sp3_sp3_100 C26 C2 C25 H251 60.000 10.0 3 -COY sp3_sp3_109 C25 C2 C26 C27 60.000 10.0 3 -COY sp3_sp3_268 C2R C3R O2 P 180.000 10.0 3 -COY sp3_sp3_50 O7R C2R C3R O2 60.000 10.0 3 -COY sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 -COY sp3_sp3_280 C3R C2R O7R HOR7 180.000 10.0 3 -COY sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 -COY sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 -COY sp2_sp3_103 C8B N1B C1R C2R 150.000 20.0 6 -COY sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 -COY sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 -COY sp3_sp3_292 C4R C5R O8R HOR8 180.000 10.0 3 -COY const_19 C9B C8B N1B C2B 0.000 0.0 1 -COY const_22 C7B C8B N1B C1R 0.000 0.0 1 -COY const_119 N3B C2B N1B C8B 0.000 0.0 1 -COY const_122 H2B C2B N1B C1R 0.000 0.0 1 -COY const_23 N1B C8B C9B N3B 0.000 0.0 1 -COY const_26 C7B C8B C9B C4B 0.000 0.0 1 -COY const_123 C6B C7B C8B C9B 0.000 0.0 1 -COY const_126 H7B C7B C8B N1B 0.000 0.0 1 -COY const_29 N1B C2B N3B C9B 0.000 0.0 1 -COY const_27 C8B C9B N3B C2B 0.000 0.0 1 -COY const_43 C5B C4B C9B C8B 0.000 0.0 1 -COY const_46 H4B C4B C9B N3B 0.000 0.0 1 -COY const_47 C9B C4B C5B C6B 0.000 0.0 1 -COY const_50 H4B C4B C5B C5M 0.000 0.0 1 -COY sp2_sp3_109 C4B C5B C5M HM51 150.000 20.0 6 -COY const_51 C4B C5B C6B C7B 0.000 0.0 1 -COY const_54 C5M C5B C6B C6M 0.000 0.0 1 -COY sp2_sp3_115 C5B C6B C6M HM61 150.000 20.0 6 -COY const_55 C5B C6B C7B C8B 0.000 0.0 1 -COY const_58 C6M C6B C7B H7B 0.000 0.0 1 -COY sp2_sp3_44 O28 C27 C26 C2 120.000 20.0 6 -COY sp2_sp3_122 C8A N9A C71 C72 -90.000 20.0 6 -COY sp3_sp3_295 N9A C71 C72 C73 180.000 10.0 3 -COY sp3_sp3_304 C71 C72 C73 C74 180.000 10.0 3 -COY sp3_sp3_313 C72 C73 C74 C75 180.000 10.0 3 -COY sp3_sp3_322 C73 C74 C75 H751 180.000 10.0 3 -COY sp2_sp2_127 C5A C6A N6A H6A1 180.000 5.0 2 -COY sp2_sp2_130 N1A C6A N6A H6A2 180.000 5.0 2 -COY const_131 C5A C6A N1A C2A 0.000 0.0 1 -COY const_sp2_sp2_5 C4A C5A C6A N1A 0.000 0.0 1 -COY const_sp2_sp2_8 N7A C5A C6A N6A 0.000 0.0 1 -COY const_sp2_sp2_9 N9A C4A C5A N7A 0.000 0.0 1 -COY const_12 N3A C4A C5A C6A 0.000 0.0 1 -COY const_31 C4A C5A N7A C8A 0.000 0.0 1 -COY const_33 N9A C8A N7A C5A 0.000 0.0 1 -COY const_35 N7A C8A N9A C4A 0.000 0.0 1 -COY const_38 H8A C8A N9A C71 0.000 0.0 1 -COY sp2_sp2_67 C26 C27 N29 H291 180.000 5.0 2 -COY sp2_sp2_70 O28 C27 N29 H292 180.000 5.0 2 +COY sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +COY sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +COY const_0 C5A C4A N9A C71 180.000 0.0 1 +COY const_1 C5A C4A N3A C2A 0.000 0.0 1 +COY const_2 N1A C2A N3A C4A 0.000 0.0 1 +COY const_3 N3A C2A N1A C6A 0.000 0.0 1 +COY sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +COY sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +COY sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +COY sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +COY sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +COY sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +COY sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +COY sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +COY sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +COY sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +COY sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +COY sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +COY sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +COY sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +COY sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +COY sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +COY sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +COY sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +COY sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +COY sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +COY sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +COY sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +COY sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +COY sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +COY sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +COY sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +COY sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +COY sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +COY sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +COY sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +COY sp2_sp3_10 C16 N24 C19 C1 120.000 20.0 6 +COY sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +COY sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +COY sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +COY sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +COY sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +COY sp2_sp2_15 N23 C14 C15 C53 180.000 5.0 2 +COY sp2_sp3_13 C14 C15 C53 H531 0.000 20.0 6 +COY sp2_sp2_16 C53 C15 C16 N24 0.000 5.0 2 +COY sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +COY sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +COY sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +COY sp3_sp3_15 C20 C1 C19 N24 60.000 10.0 3 +COY sp3_sp3_16 C55 C17 C54 H541 60.000 10.0 3 +COY sp3_sp3_17 C54 C17 C55 C56 60.000 10.0 3 +COY sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +COY sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +COY sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +COY sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +COY sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +COY sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +COY sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +COY sp2_sp3_17 O63 C61 C60 C18 120.000 20.0 6 +COY sp2_sp2_18 C60 C61 N62 H621 180.000 5.0 2 +COY sp3_sp3_22 N59 C1P C2P C3P 180.000 10.0 3 +COY sp3_sp3_23 C1P C2P C3P H3P1 180.000 10.0 3 +COY sp3_sp3_24 C1P C2P O3 P 180.000 10.0 3 +COY sp3_sp3_25 C2P O3 P O4 60.000 10.0 3 +COY sp3_sp3_26 C3R O2 P O3 -60.000 10.0 3 +COY sp3_sp3_27 C25 C2 C3 C30 60.000 10.0 3 +COY sp3_sp3_28 C26 C2 C25 H251 60.000 10.0 3 +COY sp3_sp3_29 C25 C2 C26 C27 60.000 10.0 3 +COY sp3_sp3_30 C2R C3R O2 P 180.000 10.0 3 +COY sp3_sp3_31 O7R C2R C3R O2 60.000 10.0 3 +COY sp3_sp3_32 O2 C3R C4R C5R 180.000 10.0 3 +COY sp3_sp3_33 C3R C2R O7R HOR7 180.000 10.0 3 +COY sp3_sp3_34 O6R C1R C2R O7R 60.000 10.0 3 +COY sp3_sp3_35 C2R C1R O6R C4R 60.000 10.0 3 +COY sp2_sp3_18 C8B N1B C1R C2R 150.000 20.0 6 +COY sp3_sp3_36 C5R C4R O6R C1R 180.000 10.0 3 +COY sp3_sp3_37 C3R C4R C5R O8R 180.000 10.0 3 +COY sp3_sp3_38 C4R C5R O8R HOR8 180.000 10.0 3 +COY const_4 C9B C8B N1B C1R 180.000 0.0 1 +COY const_5 N3B C2B N1B C1R 180.000 0.0 1 +COY const_6 N1B C8B C9B N3B 0.000 0.0 1 +COY const_7 C6B C7B C8B N1B 180.000 0.0 1 +COY const_8 N1B C2B N3B C9B 0.000 0.0 1 +COY const_9 C8B C9B N3B C2B 0.000 0.0 1 +COY const_10 C5B C4B C9B C8B 0.000 0.0 1 +COY const_11 C9B C4B C5B C5M 180.000 0.0 1 +COY sp2_sp3_19 C4B C5B C5M HM51 150.000 20.0 6 +COY const_12 C5M C5B C6B C6M 0.000 0.0 1 +COY sp2_sp3_20 C5B C6B C6M HM61 150.000 20.0 6 +COY const_13 C6M C6B C7B C8B 180.000 0.0 1 +COY sp2_sp3_21 O28 C27 C26 C2 120.000 20.0 6 +COY sp2_sp3_22 C8A N9A C71 C72 -90.000 20.0 6 +COY sp3_sp3_39 N9A C71 C72 C73 180.000 10.0 3 +COY sp3_sp3_40 C71 C72 C73 C74 180.000 10.0 3 +COY sp3_sp3_41 C72 C73 C74 C75 180.000 10.0 3 +COY sp3_sp3_42 C73 C74 C75 H751 180.000 10.0 3 +COY sp2_sp2_19 C5A C6A N6A H6A1 180.000 5.0 2 +COY const_14 N6A C6A N1A C2A 180.000 0.0 1 +COY const_15 N7A C5A C6A N6A 0.000 0.0 1 +COY const_16 N9A C4A C5A C6A 180.000 0.0 1 +COY const_17 C6A C5A N7A C8A 180.000 0.0 1 +COY const_18 N9A C8A N7A C5A 0.000 0.0 1 +COY const_19 N7A C8A N9A C71 180.000 0.0 1 +COY sp2_sp2_20 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1473,23 +1454,39 @@ COY chir_2 C2 C1 C3 C26 positive COY chir_3 C3 C4 C2 C30 positive COY chir_4 C7 C6 C8 C37 positive COY chir_5 C8 C9 C7 C41 positive -COY chir_6 C13 C14 C12 C48 positive -COY chir_7 C17 C16 C18 C55 negative -COY chir_8 C18 C19 C17 C60 negative -COY chir_9 C19 N24 C1 C18 negative -COY chir_10 C2P O3 C1P C3P negative -COY chir_11 P O2 O3 O5 both -COY chir_12 C3R O2 C4R C2R positive -COY chir_13 C2R O7R C1R C3R negative -COY chir_14 C1R O6R N1B C2R positive -COY chir_15 C4R O6R C3R C5R negative -COY chir_16 C12 C11 C13 C46 both +COY chir_6 C12 C11 C13 C46 both +COY chir_7 C13 C14 C12 C48 positive +COY chir_8 C17 C16 C18 C55 negative +COY chir_9 C18 C19 C17 C60 negative +COY chir_10 C19 N24 C1 C18 negative +COY chir_11 C2P O3 C1P C3P negative +COY chir_12 P O2 O3 O5 both +COY chir_13 C3R O2 C4R C2R positive +COY chir_14 C2R O7R C1R C3R negative +COY chir_15 C1R O6R N1B C2R positive +COY chir_16 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +COY plan-29 CO 0.060 +COY plan-29 N21 0.060 +COY plan-29 C1 0.060 +COY plan-29 C4 0.060 +COY plan-30 CO 0.060 +COY plan-30 N22 0.060 +COY plan-30 C6 0.060 +COY plan-30 C9 0.060 +COY plan-31 CO 0.060 +COY plan-31 N23 0.060 +COY plan-31 C11 0.060 +COY plan-31 C14 0.060 +COY plan-32 CO 0.060 +COY plan-32 N24 0.060 +COY plan-32 C16 0.060 +COY plan-32 C19 0.060 COY plan-1 C4A 0.020 COY plan-1 C5A 0.020 COY plan-1 C6A 0.020 @@ -1685,14 +1682,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -COY acedrg 290 "dictionary generator" -COY acedrg_database 12 "data source" -COY rdkit 2019.09.1 "Chemoinformatics tool" -COY servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -COY servalcat 0.4.62 'optimization tool' +COY acedrg 311 'dictionary generator' +COY 'acedrg_database' 12 'data source' +COY rdkit 2019.09.1 'Chemoinformatics tool' +COY servalcat 0.4.93 'optimization tool' +COY metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CPO.cif b/c/CPO.cif index 060f77dac5..e2c90d4a40 100644 --- a/c/CPO.cif +++ b/c/CPO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CPO CPO COPROGEN NON-POLYMER 107 54 . data_comp_CPO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,114 +20,114 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CPO FE FE FE FE 3.00 -28.655 23.995 -7.647 -CPO C1 C1 C CR6 0 -29.076 28.810 -3.081 -CPO C2 C2 C CH1 0 -29.401 29.703 -4.273 -CPO C3 C3 C CH2 0 -30.279 29.046 -5.369 -CPO C4 C4 C CH2 0 -30.817 27.609 -5.163 -CPO C5 C5 C CH2 0 -31.230 26.841 -6.438 -CPO N1 N1 N NH0 0 -30.118 26.211 -7.156 -CPO C6 C6 C C 0 -29.868 26.248 -8.489 -CPO O1 O1 O O 0 -29.898 28.686 -2.164 -CPO N2 N2 N NR16 0 -28.173 30.259 -4.846 -CPO O2 O2 O OC -1 -29.294 25.490 -6.442 -CPO O3 O3 O O 0 -29.685 25.184 -9.081 -CPO C7 C7 C CR6 0 -26.955 29.722 -4.777 -CPO C8 C8 C CH1 0 -26.812 28.393 -4.048 -CPO C9 C9 C CH2 0 -26.700 27.207 -5.029 -CPO C10 C10 C CH2 0 -25.311 26.925 -5.614 -CPO C11 C11 C CH2 0 -25.190 25.887 -6.748 -CPO O4 O4 O O 0 -25.956 30.260 -5.269 -CPO N3 N3 N NR16 0 -27.893 28.195 -3.082 -CPO C12 C12 C CH3 0 -28.235 27.193 -11.149 -CPO C13 C13 C C 0 -28.771 28.016 -10.002 -CPO C14 C14 C CH2 0 -28.169 29.401 -9.832 -CPO C15 C15 C CH2 0 -27.100 29.459 -8.757 -CPO O5 O5 O OH1 0 -26.331 30.644 -8.862 -CPO C16 C16 C C1 0 -29.646 27.596 -9.084 -CPO N4 N4 N NH0 0 -26.174 24.799 -6.792 -CPO C17 C17 C C 0 -26.446 23.777 -5.904 -CPO C18 C18 C C1 0 -25.421 23.374 -4.879 -CPO C19 C19 C C 0 -25.189 22.272 -4.151 -CPO C20 C20 C CH2 0 -26.326 21.329 -3.745 -CPO C21 C21 C CH2 0 -27.080 21.655 -2.473 -CPO O6 O6 O O 0 -28.434 22.102 -2.777 -CPO O7 O7 O OC -1 -26.857 24.841 -7.908 -CPO O8 O8 O O 0 -27.517 23.184 -6.044 -CPO C23 C23 C C 0 -29.419 21.224 -2.995 -CPO C24 C24 C CH1 0 -30.533 21.888 -3.799 -CPO C25 C25 C CH2 0 -31.450 20.916 -4.571 -CPO C26 C26 C CH2 0 -32.211 21.466 -5.794 -CPO C27 C27 C CH2 0 -31.577 21.313 -7.191 -CPO N5 N5 N NH0 0 -30.261 21.923 -7.411 -CPO C28 C28 C C 0 -29.252 21.452 -8.209 -CPO C29 C29 C C1 0 -29.007 19.987 -8.317 -CPO C30 C30 C C 0 -28.536 19.157 -7.385 -CPO C31 C31 C CH2 0 -29.449 18.094 -6.799 -CPO C32 C32 C CH2 0 -29.380 16.749 -7.494 -CPO O9 O9 O OH1 0 -29.406 15.686 -6.553 -CPO O10 O10 O O 0 -29.453 20.098 -2.580 -CPO O11 O11 O OC -1 -30.157 23.120 -6.915 -CPO O12 O12 O O 0 -28.758 22.246 -9.008 -CPO C33 C33 C CH3 0 -27.206 19.318 -6.695 -CPO N6 N6 N NH1 0 -31.238 22.749 -2.859 -CPO C34 C34 C C 0 -31.483 24.043 -3.086 -CPO O13 O13 O O 0 -31.740 24.478 -4.213 -CPO C35 C35 C CH3 0 -31.290 24.997 -1.917 -CPO "CJ'" CJ' C CH3 0 -23.833 21.879 -3.615 -CPO H21 H21 H H 0 -29.934 30.447 -3.925 -CPO H31 H31 H H 0 -29.762 29.066 -6.200 -CPO H32 H32 H H 0 -31.046 29.641 -5.491 -CPO H41 H41 H H 0 -31.590 27.650 -4.563 -CPO H42 H42 H H 0 -30.146 27.077 -4.691 -CPO H51 H51 H H 0 -31.685 27.452 -7.031 -CPO H52 H52 H H 0 -31.862 26.160 -6.190 -CPO HN21 HN21 H H 0 -28.262 31.015 -5.263 -CPO H81 H81 H H 0 -25.973 28.436 -3.542 -CPO H91 H91 H H 0 -27.320 27.371 -5.768 -CPO H92 H92 H H 0 -27.003 26.404 -4.560 -CPO H101 H101 H H 0 -24.720 26.648 -4.882 -CPO H102 H102 H H 0 -24.933 27.770 -5.938 -CPO H111 H111 H H 0 -24.312 25.491 -6.685 -CPO H112 H112 H H 0 -25.222 26.367 -7.586 -CPO HN31 HN31 H H 0 -27.721 27.644 -2.434 -CPO H121 H121 H H 0 -27.451 27.614 -11.537 -CPO H122 H122 H H 0 -28.918 27.104 -11.830 -CPO H123 H123 H H 0 -27.990 26.313 -10.829 -CPO H141 H141 H H 0 -28.880 30.030 -9.598 -CPO H142 H142 H H 0 -27.782 29.703 -10.677 -CPO H151 H151 H H 0 -26.511 28.682 -8.841 -CPO H152 H152 H H 0 -27.523 29.424 -7.876 -CPO H05 H05 H H 0 -25.749 30.648 -8.247 -CPO H161 H161 H H 0 -30.064 28.272 -8.593 -CPO H181 H181 H H 0 -24.734 24.005 -4.846 -CPO H201 H201 H H 0 -25.963 20.423 -3.646 -CPO H202 H202 H H 0 -26.972 21.293 -4.472 -CPO H211 H211 H H 0 -26.617 22.369 -1.987 -CPO H212 H212 H H 0 -27.105 20.867 -1.891 -CPO H241 H241 H H 0 -30.088 22.465 -4.474 -CPO H251 H251 H H 0 -32.112 20.565 -3.939 -CPO H252 H252 H H 0 -30.905 20.154 -4.864 -CPO H261 H261 H H 0 -32.401 22.418 -5.654 -CPO H262 H262 H H 0 -33.088 21.025 -5.823 -CPO H271 H271 H H 0 -32.191 21.694 -7.831 -CPO H272 H272 H H 0 -31.523 20.374 -7.381 -CPO H292 H292 H H 0 -29.224 19.601 -9.140 -CPO H311 H311 H H 0 -30.371 18.413 -6.839 -CPO H312 H312 H H 0 -29.231 17.968 -5.853 -CPO H321 H321 H H 0 -28.560 16.691 -8.023 -CPO H322 H322 H H 0 -30.141 16.660 -8.101 -CPO H09 H09 H H 0 -29.367 14.951 -6.968 -CPO H331 H331 H H 0 -26.802 20.163 -6.949 -CPO H332 H332 H H 0 -26.616 18.595 -6.957 -CPO H333 H333 H H 0 -27.324 19.299 -5.735 -CPO HN61 HN61 H H 0 -31.374 22.417 -2.060 -CPO H351 H351 H H 0 -30.929 24.521 -1.155 -CPO H352 H352 H H 0 -32.140 25.394 -1.677 -CPO H353 H353 H H 0 -30.672 25.699 -2.173 -CPO H191 H191 H H 0 -23.171 22.541 -3.870 -CPO H192 H192 H H 0 -23.576 21.019 -3.981 -CPO H193 H193 H H 0 -23.866 21.820 -2.648 +CPO FE FE FE FE 3.00 0.210 1.766 -0.919 +CPO C1 C1 C CR6 0 4.542 -1.579 -3.562 +CPO C2 C2 C CH1 0 4.788 -0.187 -2.986 +CPO C3 C3 C CH2 0 5.078 0.904 -4.044 +CPO C4 C4 C CH2 0 4.890 2.369 -3.618 +CPO C5 C5 C CH2 0 3.461 2.914 -3.339 +CPO N1 N1 N NH0 0 2.754 2.410 -2.152 +CPO C6 C6 C C 0 3.025 2.460 -0.795 +CPO O1 O1 O O 0 4.240 -1.741 -4.753 +CPO N2 N2 N NR16 0 5.789 -0.248 -1.912 +CPO O2 O2 O OC -1 1.659 1.775 -2.497 +CPO O3 O3 O O 0 2.182 2.005 -0.015 +CPO C7 C7 C CR6 0 5.928 -1.286 -1.084 +CPO C8 C8 C CH1 0 4.994 -2.470 -1.291 +CPO C9 C9 C CH2 0 3.764 -2.392 -0.355 +CPO C10 C10 C CH2 0 2.434 -3.037 -0.812 +CPO C11 C11 C CH2 0 1.467 -2.195 -1.682 +CPO O4 O4 O O 0 6.776 -1.326 -0.184 +CPO N3 N3 N NR16 0 4.648 -2.597 -2.709 +CPO C12 C12 C CH3 0 4.213 2.664 2.241 +CPO C13 C13 C C 0 4.894 3.001 0.936 +CPO C14 C14 C CH2 0 6.399 3.215 1.015 +CPO C15 C15 C CH2 0 7.210 1.933 0.932 +CPO O5 O5 O OH1 0 8.194 2.006 -0.089 +CPO C16 C16 C C1 0 4.304 3.038 -0.266 +CPO N4 N4 N NH0 0 1.113 -0.877 -1.149 +CPO C17 C17 C C 0 0.688 -0.518 0.096 +CPO C18 C18 C C1 0 -0.197 -1.328 0.990 +CPO C19 C19 C C 0 -1.211 -2.174 0.752 +CPO C20 C20 C CH2 0 -1.727 -3.074 1.882 +CPO C21 C21 C CH2 0 -2.578 -2.426 2.954 +CPO O6 O6 O O 0 -3.727 -1.751 2.367 +CPO O7 O7 O OC -1 1.134 0.082 -2.041 +CPO O8 O8 O O 0 1.062 0.583 0.503 +CPO C23 C23 C C 0 -4.494 -0.968 3.132 +CPO C24 C24 C CH1 0 -5.558 -0.254 2.299 +CPO C25 C25 C CH2 0 -5.268 1.220 1.921 +CPO C26 C26 C CH2 0 -3.834 1.819 1.966 +CPO C27 C27 C CH2 0 -2.698 1.156 1.160 +CPO N5 N5 N NH0 0 -2.085 1.924 0.077 +CPO C28 C28 C C 0 -2.482 2.107 -1.230 +CPO C29 C29 C C1 0 -3.900 1.847 -1.654 +CPO C30 C30 C C 0 -4.611 2.134 -2.754 +CPO C31 C31 C CH2 0 -6.070 1.712 -2.816 +CPO C32 C32 C CH2 0 -7.015 2.682 -2.133 +CPO O9 O9 O OH1 0 -8.350 2.203 -2.165 +CPO O10 O10 O O 0 -4.378 -0.831 4.319 +CPO O11 O11 O OC -1 -0.965 2.482 0.457 +CPO O12 O12 O O 0 -1.585 2.356 -2.040 +CPO C33 C33 C CH3 0 -4.116 2.868 -3.977 +CPO N6 N6 N NH1 0 -6.831 -0.438 2.990 +CPO C34 C34 C C 0 -7.630 -1.502 2.826 +CPO O13 O13 O O 0 -7.331 -2.465 2.091 +CPO C35 C35 C CH3 0 -8.954 -1.498 3.585 +CPO "CJ'" CJ' C CH3 0 -2.003 -2.265 -0.530 +CPO H21 H21 H H 0 3.935 0.053 -2.575 +CPO H31 H31 H H 0 4.515 0.744 -4.826 +CPO H32 H32 H H 0 6.009 0.784 -4.321 +CPO H41 H41 H H 0 5.294 2.935 -4.308 +CPO H42 H42 H H 0 5.447 2.533 -2.833 +CPO H51 H51 H H 0 2.923 2.730 -4.121 +CPO H52 H52 H H 0 3.526 3.873 -3.262 +CPO HN21 HN21 H H 0 6.326 0.426 -1.799 +CPO H81 H81 H H 0 5.483 -3.273 -1.018 +CPO H91 H91 H H 0 3.599 -1.448 -0.155 +CPO H92 H92 H H 0 4.037 -2.820 0.481 +CPO H101 H101 H H 0 1.947 -3.327 -0.012 +CPO H102 H102 H H 0 2.636 -3.867 -1.292 +CPO H111 H111 H H 0 0.662 -2.704 -1.810 +CPO H112 H112 H H 0 1.873 -2.080 -2.549 +CPO HN31 HN31 H H 0 4.521 -3.403 -3.007 +CPO H121 H121 H H 0 4.862 2.602 2.960 +CPO H122 H122 H H 0 3.755 1.815 2.157 +CPO H123 H123 H H 0 3.567 3.354 2.455 +CPO H141 H141 H H 0 6.618 3.667 1.853 +CPO H142 H142 H H 0 6.678 3.807 0.289 +CPO H151 H151 H H 0 6.616 1.177 0.751 +CPO H152 H152 H H 0 7.650 1.771 1.790 +CPO H05 H05 H H 0 8.621 1.276 -0.111 +CPO H161 H161 H H 0 4.722 3.591 -0.892 +CPO H181 H181 H H 0 0.020 -1.192 1.890 +CPO H201 H201 H H 0 -0.954 -3.480 2.327 +CPO H202 H202 H H 0 -2.249 -3.808 1.494 +CPO H211 H211 H H 0 -2.039 -1.777 3.454 +CPO H212 H212 H H 0 -2.895 -3.107 3.583 +CPO H241 H241 H H 0 -5.613 -0.718 1.420 +CPO H251 H251 H H 0 -5.826 1.783 2.496 +CPO H252 H252 H H 0 -5.601 1.349 1.010 +CPO H261 H261 H H 0 -3.549 1.846 2.905 +CPO H262 H262 H H 0 -3.890 2.756 1.676 +CPO H271 H271 H H 0 -3.036 0.337 0.782 +CPO H272 H272 H H 0 -2.008 0.909 1.788 +CPO H292 H292 H H 0 -4.362 1.356 -1.008 +CPO H311 H311 H H 0 -6.168 0.835 -2.396 +CPO H312 H312 H H 0 -6.343 1.618 -3.750 +CPO H321 H321 H H 0 -6.972 3.550 -2.580 +CPO H322 H322 H H 0 -6.739 2.806 -1.203 +CPO H09 H09 H H 0 -8.852 2.763 -1.778 +CPO H331 H331 H H 0 -3.217 3.191 -3.833 +CPO H332 H332 H H 0 -4.694 3.625 -4.162 +CPO H333 H333 H H 0 -4.120 2.269 -4.739 +CPO HN61 HN61 H H 0 -7.053 0.181 3.571 +CPO H351 H351 H H 0 -9.150 -0.608 3.913 +CPO H352 H352 H H 0 -8.901 -2.110 4.334 +CPO H353 H353 H H 0 -9.668 -1.782 2.994 +CPO H191 H191 H H 0 -1.639 -1.654 -1.189 +CPO H192 H192 H H 0 -2.929 -2.032 -0.360 +CPO H193 H193 H H 0 -1.959 -3.169 -0.877 loop_ _chem_comp_acedrg.comp_id @@ -252,12 +251,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CPO O2 FE SING n 2.04 0.08 2.04 0.08 -CPO O3 FE SING n 2.04 0.08 2.04 0.08 -CPO FE O7 SING n 2.04 0.08 2.04 0.08 -CPO FE O8 SING n 2.04 0.08 2.04 0.08 -CPO FE O11 SING n 2.04 0.08 2.04 0.08 -CPO FE O12 SING n 2.04 0.08 2.04 0.08 +CPO O2 FE SINGLE n 2.02 0.1 2.02 0.1 +CPO O3 FE SINGLE n 2.02 0.1 2.02 0.1 +CPO FE O7 SINGLE n 2.02 0.1 2.02 0.1 +CPO FE O8 SINGLE n 2.02 0.1 2.02 0.1 +CPO FE O11 SINGLE n 2.02 0.1 2.02 0.1 +CPO FE O12 SINGLE n 2.02 0.1 2.02 0.1 CPO C1 C2 SINGLE n 1.517 0.0100 1.517 0.0100 CPO C1 O1 DOUBLE n 1.237 0.0100 1.237 0.0100 CPO C1 N3 SINGLE n 1.327 0.0100 1.327 0.0100 @@ -571,21 +570,21 @@ CPO C19 "CJ'" H193 109.593 1.50 CPO H191 "CJ'" H192 109.310 2.16 CPO H191 "CJ'" H193 109.310 2.16 CPO H192 "CJ'" H193 109.310 2.16 -CPO O2 FE O11 90.016 6.122 -CPO O2 FE O3 90.016 6.122 -CPO O2 FE O7 90.016 6.122 -CPO O2 FE O8 90.016 6.122 -CPO O2 FE O12 180.0 10.177 -CPO O11 FE O3 90.016 6.122 -CPO O11 FE O7 180.0 10.177 -CPO O11 FE O8 90.016 6.122 -CPO O11 FE O12 90.016 6.122 -CPO O3 FE O7 90.016 6.122 -CPO O3 FE O8 180.0 10.177 -CPO O3 FE O12 90.016 6.122 -CPO O7 FE O8 90.016 6.122 -CPO O7 FE O12 90.016 6.122 -CPO O8 FE O12 90.016 6.122 +CPO O2 FE O3 81.24 5.0 +CPO O2 FE O7 38.86 5.0 +CPO O2 FE O8 97.53 5.0 +CPO O2 FE O11 158.67 5.0 +CPO O2 FE O12 89.97 5.0 +CPO O3 FE O7 89.43 5.0 +CPO O3 FE O8 36.76 5.0 +CPO O3 FE O11 91.95 5.0 +CPO O3 FE O12 161.95 5.0 +CPO O7 FE O8 81.9 5.0 +CPO O7 FE O11 162.12 5.0 +CPO O7 FE O12 93.58 5.0 +CPO O8 FE O11 88.58 5.0 +CPO O8 FE O12 161.25 5.0 +CPO O11 FE O12 90.61 5.0 loop_ _chem_comp_tor.comp_id @@ -597,62 +596,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CPO sp2_sp3_5 O1 C1 C2 C3 -60.000 20.0 6 -CPO sp2_sp2_5 C2 C1 N3 C8 0.000 5.0 1 -CPO sp2_sp2_8 O1 C1 N3 HN31 0.000 5.0 1 -CPO sp2_sp3_17 O4 C7 C8 C9 -60.000 20.0 6 -CPO sp3_sp3_28 C7 C8 C9 C10 180.000 10.0 3 -CPO sp2_sp3_20 C1 N3 C8 C9 120.000 20.0 6 -CPO sp3_sp3_37 C11 C10 C9 C8 180.000 10.0 3 -CPO sp3_sp3_46 C9 C10 C11 N4 180.000 10.0 3 -CPO sp2_sp3_32 C17 N4 C11 C10 120.000 20.0 6 -CPO sp2_sp3_37 C14 C13 C12 H121 0.000 20.0 6 -CPO sp2_sp3_44 C12 C13 C14 C15 120.000 20.0 6 -CPO sp2_sp2_17 C14 C13 C16 C6 180.000 5.0 2 -CPO sp2_sp2_20 C12 C13 C16 H161 180.000 5.0 2 -CPO sp3_sp3_1 C1 C2 C3 C4 180.000 10.0 3 -CPO sp2_sp3_8 C7 N2 C2 C3 120.000 20.0 6 -CPO sp3_sp3_55 C13 C14 C15 O5 180.000 10.0 3 -CPO sp3_sp3_64 C14 C15 O5 H05 180.000 10.0 3 -CPO sp2_sp2_21 C18 C17 N4 C11 180.000 5.0 2 -CPO sp2_sp2_24 O8 C17 N4 O7 180.000 5.0 2 -CPO sp2_sp2_25 N4 C17 C18 C19 180.000 5.0 2 -CPO sp2_sp2_28 O8 C17 C18 H181 180.000 5.0 2 -CPO sp2_sp2_29 C17 C18 C19 C20 180.000 5.0 2 -CPO sp2_sp2_32 H181 C18 C19 "CJ'" 180.000 5.0 2 -CPO sp2_sp3_50 C18 C19 C20 C21 120.000 20.0 6 -CPO sp2_sp3_55 C18 C19 "CJ'" H191 0.000 20.0 6 -CPO sp3_sp3_67 C19 C20 C21 O6 180.000 10.0 3 -CPO sp3_sp3_76 C20 C21 O6 C23 180.000 20.0 3 -CPO sp3_sp3_10 C2 C3 C4 C5 180.000 10.0 3 -CPO sp2_sp2_33 C24 C23 O6 C21 180.000 5.0 2 -CPO sp2_sp3_61 O6 C23 C24 C25 0.000 20.0 6 -CPO sp3_sp3_79 C23 C24 C25 C26 180.000 10.0 3 -CPO sp2_sp3_67 C34 N6 C24 C23 0.000 20.0 6 -CPO sp3_sp3_88 C24 C25 C26 C27 180.000 10.0 3 -CPO sp3_sp3_97 C25 C26 C27 N5 180.000 10.0 3 -CPO sp2_sp3_74 C28 N5 C27 C26 120.000 20.0 6 -CPO sp2_sp2_35 C29 C28 N5 C27 180.000 5.0 2 -CPO sp2_sp2_38 O12 C28 N5 O11 180.000 5.0 2 -CPO sp2_sp2_39 N5 C28 C29 C30 180.000 5.0 2 -CPO sp2_sp2_42 O12 C28 C29 H292 180.000 5.0 2 -CPO sp3_sp3_19 C3 C4 C5 N1 180.000 10.0 3 -CPO sp2_sp2_43 C28 C29 C30 C31 180.000 5.0 2 -CPO sp2_sp2_46 H292 C29 C30 C33 180.000 5.0 2 -CPO sp2_sp3_80 C29 C30 C31 C32 120.000 20.0 6 -CPO sp2_sp3_85 C29 C30 C33 H331 0.000 20.0 6 -CPO sp3_sp3_106 C30 C31 C32 O9 180.000 10.0 3 -CPO sp3_sp3_115 C31 C32 O9 H09 180.000 10.0 3 -CPO sp2_sp2_47 C35 C34 N6 C24 180.000 5.0 2 -CPO sp2_sp2_50 O13 C34 N6 HN61 180.000 5.0 2 -CPO sp2_sp3_26 C6 N1 C5 C4 120.000 20.0 6 -CPO sp2_sp3_91 N6 C34 C35 H351 0.000 20.0 6 -CPO sp2_sp2_9 C16 C6 N1 C5 180.000 5.0 2 -CPO sp2_sp2_12 O3 C6 N1 O2 180.000 5.0 2 -CPO sp2_sp2_13 C13 C16 C6 N1 180.000 5.0 2 -CPO sp2_sp2_16 H161 C16 C6 O3 180.000 5.0 2 -CPO sp2_sp2_1 C8 C7 N2 C2 0.000 5.0 1 -CPO sp2_sp2_4 O4 C7 N2 HN21 0.000 5.0 1 +CPO sp2_sp3_1 O1 C1 C2 C3 -60.000 20.0 6 +CPO sp2_sp2_1 O1 C1 N3 C8 180.000 5.0 1 +CPO sp2_sp3_2 O4 C7 C8 C9 -60.000 20.0 6 +CPO sp3_sp3_1 C7 C8 C9 C10 180.000 10.0 3 +CPO sp2_sp3_3 C1 N3 C8 C9 120.000 20.0 6 +CPO sp3_sp3_2 C11 C10 C9 C8 180.000 10.0 3 +CPO sp3_sp3_3 C9 C10 C11 N4 180.000 10.0 3 +CPO sp2_sp3_4 C17 N4 C11 C10 120.000 20.0 6 +CPO sp2_sp3_5 C14 C13 C12 H121 0.000 20.0 6 +CPO sp2_sp3_6 C12 C13 C14 C15 120.000 20.0 6 +CPO sp2_sp2_2 C12 C13 C16 C6 0.000 5.0 2 +CPO sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +CPO sp2_sp3_7 C7 N2 C2 C3 120.000 20.0 6 +CPO sp3_sp3_5 C13 C14 C15 O5 180.000 10.0 3 +CPO sp3_sp3_6 C14 C15 O5 H05 180.000 10.0 3 +CPO sp2_sp2_3 C18 C17 N4 C11 180.000 5.0 2 +CPO sp2_sp2_4 N4 C17 C18 C19 180.000 5.0 2 +CPO sp2_sp2_5 C17 C18 C19 C20 180.000 5.0 2 +CPO sp2_sp3_8 C18 C19 C20 C21 120.000 20.0 6 +CPO sp2_sp3_9 C18 C19 "CJ'" H191 0.000 20.0 6 +CPO sp3_sp3_7 C19 C20 C21 O6 180.000 10.0 3 +CPO sp2_sp3_10 C20 C21 O6 C23 180.000 20.0 3 +CPO sp3_sp3_8 C2 C3 C4 C5 180.000 10.0 3 +CPO sp2_sp2_6 C24 C23 O6 C21 180.000 5.0 2 +CPO sp2_sp3_11 O6 C23 C24 C25 0.000 20.0 6 +CPO sp3_sp3_9 C23 C24 C25 C26 180.000 10.0 3 +CPO sp2_sp3_12 C34 N6 C24 C23 0.000 20.0 6 +CPO sp3_sp3_10 C24 C25 C26 C27 180.000 10.0 3 +CPO sp3_sp3_11 C25 C26 C27 N5 180.000 10.0 3 +CPO sp2_sp3_13 C28 N5 C27 C26 120.000 20.0 6 +CPO sp2_sp2_7 C29 C28 N5 C27 180.000 5.0 2 +CPO sp2_sp2_8 N5 C28 C29 C30 180.000 5.0 2 +CPO sp3_sp3_12 C3 C4 C5 N1 180.000 10.0 3 +CPO sp2_sp2_9 C28 C29 C30 C31 180.000 5.0 2 +CPO sp2_sp3_14 C29 C30 C31 C32 120.000 20.0 6 +CPO sp2_sp3_15 C29 C30 C33 H331 0.000 20.0 6 +CPO sp3_sp3_13 C30 C31 C32 O9 180.000 10.0 3 +CPO sp3_sp3_14 C31 C32 O9 H09 180.000 10.0 3 +CPO sp2_sp2_10 O13 C34 N6 C24 0.000 5.0 2 +CPO sp2_sp3_16 C6 N1 C5 C4 120.000 20.0 6 +CPO sp2_sp3_17 N6 C34 C35 H351 0.000 20.0 6 +CPO sp2_sp2_11 O3 C6 N1 C5 0.000 5.0 2 +CPO sp2_sp2_12 C13 C16 C6 N1 180.000 5.0 2 +CPO sp2_sp2_13 O4 C7 N2 C2 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -663,8 +650,8 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign CPO chir_1 C2 N2 C1 C3 positive -CPO chir_2 C8 N3 C7 C9 positive -CPO chir_3 C24 N6 C23 C25 negative +CPO chir_2 C8 N3 C7 C9 negative +CPO chir_3 C24 N6 C23 C25 positive loop_ _chem_comp_plane_atom.comp_id @@ -765,14 +752,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CPO acedrg 290 "dictionary generator" -CPO acedrg_database 12 "data source" -CPO rdkit 2019.09.1 "Chemoinformatics tool" -CPO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CPO servalcat 0.4.62 'optimization tool' +CPO acedrg 311 'dictionary generator' +CPO 'acedrg_database' 12 'data source' +CPO rdkit 2019.09.1 'Chemoinformatics tool' +CPO servalcat 0.4.93 'optimization tool' +CPO metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CPT.cif b/c/CPT.cif index d564a9472e..75e93c00fc 100644 --- a/c/CPT.cif +++ b/c/CPT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CPT CPT Cisplatin NON-POLYMER 10 4 . data_comp_CPT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,17 +20,17 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CPT PT1 PT1 PT PT 2.00 9.227 7.436 35.117 -CPT N1 N1 N N33 0 8.867 6.257 33.517 -CPT N2 N2 N N33 0 7.295 8.026 35.118 -CPT CL2 CL2 CL CL -1 9.651 8.735 36.578 -CPT CL1 CL1 CL CL -1 11.103 7.350 35.806 -CPT H11 H11 H H 0 7.984 6.158 33.385 -CPT H12 H12 H H 0 9.223 5.441 33.634 -CPT H13 H13 H H 0 9.221 6.611 32.772 -CPT H21 H21 H H 0 6.744 7.317 35.116 -CPT H22 H22 H H 0 7.111 8.522 34.392 -CPT H23 H23 H H 0 7.111 8.519 35.845 +CPT PT1 PT1 PT PT 2.00 8.909 6.960 34.898 +CPT N1 N1 N N33 1 9.264 5.686 33.368 +CPT N2 N2 N N33 1 7.126 7.311 34.009 +CPT CL2 CL2 CL CL -1 8.479 8.521 36.531 +CPT CL1 CL1 CL CL -1 11.005 6.602 35.773 +CPT H11 H11 H H 0 8.612 5.072 33.306 +CPT H12 H12 H H 0 10.042 5.255 33.485 +CPT H13 H13 H H 0 9.305 6.128 32.587 +CPT H21 H21 H H 0 6.453 7.005 34.519 +CPT H22 H22 H H 0 7.069 6.911 33.207 +CPT H23 H23 H H 0 7.002 8.192 33.887 loop_ _chem_comp_tree.comp_id @@ -76,10 +75,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CPT PT1 N1 SING n 2.02 0.03 2.02 0.03 -CPT PT1 N2 SING n 2.02 0.03 2.02 0.03 -CPT CL2 PT1 SING n 2.0 0.01 2.0 0.01 -CPT CL1 PT1 SING n 2.0 0.01 2.0 0.01 +CPT PT1 N1 SINGLE n 2.02 0.03 2.02 0.03 +CPT PT1 N2 SINGLE n 2.02 0.03 2.02 0.03 +CPT CL2 PT1 SINGLE n 2.3 0.01 2.3 0.01 +CPT CL1 PT1 SINGLE n 2.3 0.01 2.3 0.01 CPT N1 H11 SINGLE n 1.018 0.0520 0.898 0.0200 CPT N1 H12 SINGLE n 1.018 0.0520 0.898 0.0200 CPT N1 H13 SINGLE n 1.018 0.0520 0.898 0.0200 @@ -106,21 +105,20 @@ CPT H12 N1 H13 107.512 3.00 CPT H21 N2 H22 107.512 3.00 CPT H21 N2 H23 107.512 3.00 CPT H22 N2 H23 107.512 3.00 -CPT N1 PT1 N2 90.006 6.276 +CPT N1 PT1 N2 84.96 4.93 +CPT N1 PT1 CL2 176.06 1.95 +CPT N1 PT1 CL1 92.28 3.29 +CPT N2 PT1 CL2 92.28 3.29 +CPT N2 PT1 CL1 176.06 1.95 +CPT CL2 PT1 CL1 90.49 1.84 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CPT acedrg 287 "dictionary generator" -CPT acedrg_database 12 "data source" -CPT rdkit 2019.09.1 "Chemoinformatics tool" -CPT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CPT servalcat 0.4.62 'optimization tool' +CPT acedrg 311 'dictionary generator' +CPT 'acedrg_database' 12 'data source' +CPT rdkit 2019.09.1 'Chemoinformatics tool' +CPT servalcat 0.4.93 'optimization tool' +CPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CQ4.cif b/c/CQ4.cif index 52e0f249f8..12df4f98fa 100644 --- a/c/CQ4.cif +++ b/c/CQ4.cif @@ -13,17 +13,18 @@ data_comp_CQ4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CQ4 O1 O O -2.00 -19.873 12.631 -27.208 -CQ4 O2 O O -2.00 -21.606 11.098 -28.490 -CQ4 CR CR CR 0.00 -20.240 11.956 -28.635 -CQ4 O3 O O -2.00 -20.446 13.117 -29.745 -CQ4 O4 O O -2.00 -19.034 10.977 -29.095 +CQ4 O1 O1 O O -1 -19.873 12.631 -27.208 +CQ4 O2 O2 O O -1 -21.606 11.098 -28.490 +CQ4 CR CR CR CR 0.00 -20.240 11.956 -28.635 +CQ4 O3 O3 O O -2.00 -20.446 13.117 -29.745 +CQ4 O4 O4 O O -2.00 -19.034 10.977 -29.095 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CQ4 acedrg 302 'dictionary generator' +CQ4 acedrg 311 'dictionary generator' CQ4 'acedrg_database' 12 'data source' CQ4 rdkit 2019.09.1 'Chemoinformatics tool' -CQ4 servalcat 0.4.92 'optimization tool' -CQ4 metalCoord 0.1.51 'metal coordination analysis' +CQ4 metalCoord 0.1.63 'metal coordination analysis' +CQ4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CQ4 O1 CR O2 109.461 2.324 -CQ4 O1 CR O3 109.461 2.324 -CQ4 O1 CR O4 109.461 2.324 -CQ4 O2 CR O3 109.461 2.324 -CQ4 O2 CR O4 109.461 2.324 -CQ4 O3 CR O4 109.461 2.324 +CQ4 O1 CR O2 109.46 2.32 +CQ4 O1 CR O3 109.46 2.32 +CQ4 O1 CR O4 109.46 2.32 +CQ4 O2 CR O3 109.46 2.32 +CQ4 O2 CR O4 109.46 2.32 +CQ4 O3 CR O4 109.46 2.32 diff --git a/c/CSB.cif b/c/CSB.cif index 5f620d0a82..0a04ec9d5a 100644 --- a/c/CSB.cif +++ b/c/CSB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CSB CSB "CYS BOUND TO LEAD ION" peptide 13 7 . data_comp_CSB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,20 +20,20 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CSB PB PB PB PB 1.00 33.995 32.606 34.613 -CSB N N N NT3 1 37.144 28.838 32.178 -CSB CA CA C CH1 0 37.522 29.779 33.272 -CSB CB CB C CH2 0 36.848 31.144 33.095 -CSB SG SG S S1 -1 35.050 31.032 32.967 -CSB C C C C 0 37.204 29.156 34.646 -CSB O O O O 0 36.177 28.444 34.739 -CSB OXT OXT O OC -1 38.000 29.408 35.578 -CSB H H H H 0 37.568 28.051 32.298 -CSB H2 H2 H H 0 37.388 29.173 31.375 -CSB H3 H3 H H 0 36.255 28.688 32.184 -CSB HA HA H H 0 38.501 29.928 33.218 -CSB HB2 HB2 H H 0 37.193 31.569 32.291 -CSB HB3 HB3 H H 0 37.073 31.712 33.852 +CSB PB PB PB PB 1.00 35.192 32.689 35.235 +CSB N N N NT3 1 36.752 28.937 32.160 +CSB CA CA C CH1 0 37.472 29.545 33.316 +CSB CB CB C CH2 0 37.578 31.067 33.171 +CSB SG SG S S1 -1 35.971 31.872 32.993 +CSB C C C C 0 36.797 29.137 34.642 +CSB O O O O 0 35.550 29.008 34.646 +CSB OXT OXT O OC -1 37.548 28.963 35.627 +CSB H H H H 0 36.719 28.041 32.263 +CSB H2 H2 H H 0 37.182 29.119 31.388 +CSB H3 H3 H H 0 35.907 29.250 32.115 +CSB HA HA H H 0 38.397 29.189 33.317 +CSB HB2 HB2 H H 0 38.120 31.277 32.391 +CSB HB3 HB3 H H 0 38.026 31.433 33.952 loop_ _chem_comp_acedrg.comp_id @@ -64,7 +63,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CSB SG PB SING n 2.51 0.2 2.51 0.2 +CSB SG PB SINGLE n 2.51 0.2 2.51 0.2 CSB N CA SINGLE n 1.487 0.0100 1.487 0.0100 CSB CA CB SINGLE n 1.520 0.0170 1.520 0.0170 CSB CA C SINGLE n 1.538 0.0113 1.538 0.0113 @@ -147,14 +146,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CSB acedrg 290 "dictionary generator" -CSB acedrg_database 12 "data source" -CSB rdkit 2019.09.1 "Chemoinformatics tool" -CSB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CSB servalcat 0.4.62 'optimization tool' +CSB acedrg 311 'dictionary generator' +CSB 'acedrg_database' 12 'data source' +CSB rdkit 2019.09.1 'Chemoinformatics tool' +CSB servalcat 0.4.93 'optimization tool' +CSB metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CU6.cif b/c/CU6.cif index f8dbb07e75..13f8e9a61f 100644 --- a/c/CU6.cif +++ b/c/CU6.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CU6 CU6 "[CuII(biot-et-dpea)]2+" NON-POLYMER 73 37 . data_comp_CU6 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,80 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CU6 CU1 CU1 CU CU 4.00 24.954 25.690 -17.738 -CU6 C1 C1 C CR5 0 14.758 28.610 -7.585 -CU6 C2 C2 C CH1 0 17.041 29.050 -7.402 -CU6 C3 C3 C CH2 0 18.015 27.961 -6.949 -CU6 C4 C4 C CH1 0 16.682 28.834 -8.896 -CU6 C5 C5 C CH1 0 17.635 27.727 -9.472 -CU6 C6 C6 C CH2 0 17.227 27.015 -10.766 -CU6 C7 C7 C CH2 0 18.295 26.152 -11.450 -CU6 C8 C8 C CH2 0 17.832 25.472 -12.747 -CU6 C9 C9 C CH2 0 18.853 24.584 -13.459 -CU6 C11 C11 C CH2 0 22.162 26.319 -14.406 -CU6 C13 C13 C CH2 0 24.520 27.540 -16.257 -CU6 C14 C14 C CH2 0 23.662 28.271 -17.298 -CU6 C16 C16 C CR16 0 24.413 26.341 -20.342 -CU6 C17 C17 C CR16 0 23.198 26.148 -20.949 -CU6 C19 C19 C CR16 0 22.211 27.354 -19.158 -CU6 C20 C20 C CH2 0 25.325 25.534 -14.951 -CU6 C22 C22 C CR6 0 26.476 23.980 -16.560 -CU6 C25 C25 C CR16 0 26.197 21.695 -17.228 -CU6 C26 C26 C CR16 0 26.358 22.631 -16.225 -CU6 N6 N6 N NRD6 0 26.441 24.390 -17.843 -CU6 C23 C23 C CR16 0 26.296 23.455 -18.797 -CU6 C24 C24 C CR16 0 26.163 22.114 -18.535 -CU6 C21 C21 C CH2 0 26.662 25.046 -15.513 -CU6 N4 N4 N N30 0 24.294 26.097 -15.895 -CU6 N5 N5 N NRD6 0 24.574 27.002 -19.183 -CU6 C18 C18 C CR16 0 22.078 26.662 -20.346 -CU6 C15 C15 C CR6 0 23.474 27.502 -18.583 -CU6 C12 C12 C CH2 0 22.883 25.664 -15.587 -CU6 N3 N3 N NH1 0 21.114 25.467 -13.832 -CU6 C10 C10 C C 0 19.851 25.364 -14.289 -CU6 O2 O2 O O 0 19.494 25.902 -15.350 -CU6 N2 N2 N NH1 0 15.275 28.498 -8.822 -CU6 S1 S1 S S2 0 17.800 26.582 -8.068 -CU6 N1 N1 N NH1 0 15.752 28.968 -6.752 -CU6 O1 O1 O O 0 13.573 28.423 -7.270 -CU6 O3 O3 O O -2 23.568 24.335 -18.236 -CU6 O4 O4 O O -2 26.653 26.421 -18.507 -CU6 H1 H1 H H 0 17.434 29.945 -7.264 -CU6 H2 H2 H H 0 18.946 28.295 -6.986 -CU6 H3 H3 H H 0 17.816 27.686 -6.019 -CU6 H4 H4 H H 0 16.796 29.676 -9.399 -CU6 H5 H5 H H 0 18.529 28.149 -9.628 -CU6 H6 H6 H H 0 16.454 26.446 -10.567 -CU6 H7 H7 H H 0 16.927 27.695 -11.407 -CU6 H8 H8 H H 0 19.076 26.714 -11.654 -CU6 H9 H9 H H 0 18.592 25.457 -10.822 -CU6 H10 H10 H H 0 17.041 24.927 -12.541 -CU6 H11 H11 H H 0 17.541 26.173 -13.373 -CU6 H12 H12 H H 0 19.331 24.044 -12.792 -CU6 H13 H13 H H 0 18.372 23.965 -14.048 -CU6 H14 H14 H H 0 21.759 27.160 -14.704 -CU6 H15 H15 H H 0 22.809 26.534 -13.706 -CU6 H16 H16 H H 0 24.451 28.056 -15.424 -CU6 H17 H17 H H 0 25.450 27.625 -16.553 -CU6 H18 H18 H H 0 22.784 28.463 -16.908 -CU6 H19 H19 H H 0 24.081 29.130 -17.509 -CU6 H20 H20 H H 0 25.182 25.982 -20.754 -CU6 H21 H21 H H 0 23.135 25.670 -21.759 -CU6 H22 H22 H H 0 21.462 27.711 -18.735 -CU6 H23 H23 H H 0 24.925 24.779 -14.469 -CU6 H24 H24 H H 0 25.522 26.221 -14.276 -CU6 H25 H25 H H 0 26.112 20.779 -17.017 -CU6 H26 H26 H H 0 26.383 22.368 -15.332 -CU6 H27 H27 H H 0 26.266 23.742 -19.694 -CU6 H28 H28 H H 0 26.054 21.495 -19.238 -CU6 H29 H29 H H 0 27.146 25.801 -15.906 -CU6 H30 H30 H H 0 27.211 24.688 -14.784 -CU6 H31 H31 H H 0 21.228 26.547 -20.740 -CU6 H32 H32 H H 0 22.881 24.692 -15.437 -CU6 H33 H33 H H 0 22.336 25.817 -16.386 -CU6 H34 H34 H H 0 21.341 25.020 -13.114 -CU6 H35 H35 H H 0 14.787 28.266 -9.495 -CU6 H36 H36 H H 0 15.617 29.116 -5.912 +CU6 CU1 CU1 CU CU 4.00 24.541 25.344 -17.643 +CU6 C1 C1 C CR5 0 15.446 29.604 -8.425 +CU6 C2 C2 C CH1 0 17.758 29.391 -8.184 +CU6 C3 C3 C CH2 0 18.418 28.142 -7.600 +CU6 C4 C4 C CH1 0 17.372 29.127 -9.664 +CU6 C5 C5 C CH1 0 17.913 27.707 -10.063 +CU6 C6 C6 C CH2 0 17.272 26.994 -11.259 +CU6 C7 C7 C CH2 0 17.981 25.729 -11.760 +CU6 C8 C8 C CH2 0 17.452 25.172 -13.095 +CU6 C9 C9 C CH2 0 18.321 24.128 -13.802 +CU6 C11 C11 C CH2 0 22.058 24.984 -13.826 +CU6 C13 C13 C CH2 0 23.518 27.242 -15.751 +CU6 C14 C14 C CH2 0 22.244 27.653 -16.502 +CU6 C16 C16 C CR16 0 22.907 25.913 -19.702 +CU6 C17 C17 C CR16 0 21.989 26.447 -20.569 +CU6 C19 C19 C CR16 0 21.212 27.792 -18.777 +CU6 C20 C20 C CH2 0 25.128 25.631 -14.648 +CU6 C22 C22 C CR6 0 26.912 24.658 -16.144 +CU6 C25 C25 C CR16 0 28.334 22.777 -16.576 +CU6 C26 C26 C CR16 0 27.983 23.844 -15.773 +CU6 N6 N6 N NRD6 1 26.214 24.426 -17.274 +CU6 C23 C23 C CR16 0 26.586 23.387 -18.038 +CU6 C24 C24 C CR16 0 27.623 22.543 -17.726 +CU6 C21 C21 C CH2 0 26.494 25.840 -15.310 +CU6 N4 N4 N N30 1 23.887 25.805 -15.485 +CU6 N5 N5 N NRD6 1 23.017 26.268 -18.412 +CU6 C18 C18 C CR16 0 21.126 27.403 -20.098 +CU6 C15 C15 C CR6 0 22.174 27.217 -17.946 +CU6 C12 C12 C CH2 0 22.802 24.813 -15.153 +CU6 N3 N3 N NH1 0 20.768 24.284 -13.771 +CU6 C10 C10 C C 0 19.619 24.696 -14.341 +CU6 O2 O2 O O 0 19.598 25.579 -15.213 +CU6 N2 N2 N NH1 0 15.933 29.281 -9.637 +CU6 S1 S1 S S2 0 17.753 26.761 -8.517 +CU6 N1 N1 N NH1 0 16.482 29.695 -7.573 +CU6 O1 O1 O O 0 14.253 29.793 -8.145 +CU6 O3 O3 O O -1 23.598 23.617 -17.832 +CU6 O4 O4 O O -1 25.580 26.850 -18.380 +CU6 H1 H1 H H 0 18.362 30.168 -8.114 +CU6 H2 H2 H H 0 19.402 28.189 -7.703 +CU6 H3 H3 H H 0 18.205 28.056 -6.637 +CU6 H4 H4 H H 0 17.768 29.817 -10.248 +CU6 H5 H5 H H 0 18.889 27.804 -10.260 +CU6 H6 H6 H H 0 16.354 26.754 -11.017 +CU6 H7 H7 H H 0 17.219 27.632 -12.003 +CU6 H8 H8 H H 0 18.941 25.921 -11.857 +CU6 H9 H9 H H 0 17.895 25.028 -11.077 +CU6 H10 H10 H H 0 16.569 24.777 -12.928 +CU6 H11 H11 H H 0 17.316 25.925 -13.713 +CU6 H12 H12 H H 0 18.518 23.399 -13.175 +CU6 H13 H13 H H 0 17.811 23.747 -14.549 +CU6 H14 H14 H H 0 21.901 25.934 -13.660 +CU6 H15 H15 H H 0 22.623 24.649 -13.100 +CU6 H16 H16 H H 0 23.480 27.691 -14.878 +CU6 H17 H17 H H 0 24.268 27.648 -16.234 +CU6 H18 H18 H H 0 21.464 27.297 -16.032 +CU6 H19 H19 H H 0 22.172 28.630 -16.473 +CU6 H20 H20 H H 0 23.499 25.255 -20.028 +CU6 H21 H21 H H 0 21.951 26.162 -21.467 +CU6 H22 H22 H H 0 20.636 28.441 -18.440 +CU6 H23 H23 H H 0 25.126 24.723 -14.273 +CU6 H24 H24 H H 0 25.069 26.248 -13.886 +CU6 H25 H25 H H 0 29.054 22.216 -16.336 +CU6 H26 H26 H H 0 28.453 24.020 -14.989 +CU6 H27 H27 H H 0 26.095 23.222 -18.827 +CU6 H28 H28 H H 0 27.842 21.821 -18.292 +CU6 H29 H29 H H 0 26.466 26.636 -15.878 +CU6 H30 H30 H H 0 27.166 25.999 -14.615 +CU6 H31 H31 H H 0 20.482 27.790 -20.670 +CU6 H32 H32 H H 0 23.191 23.911 -15.162 +CU6 H33 H33 H H 0 22.136 24.830 -15.872 +CU6 H34 H34 H H 0 20.770 23.519 -13.344 +CU6 H35 H35 H H 0 15.415 29.194 -10.323 +CU6 H36 H36 H H 0 16.378 29.915 -6.745 loop_ _chem_comp_tree.comp_id @@ -273,11 +272,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CU6 N5 CU1 SING n 1.97 0.03 1.97 0.03 -CU6 CU1 N6 SING n 1.96 0.03 1.96 0.03 -CU6 CU1 N4 SING n 1.96 0.03 1.96 0.03 -CU6 CU1 O4 SING n 2.0 0.01 2.0 0.01 -CU6 CU1 O3 SING n 2.0 0.01 2.0 0.01 +CU6 N5 CU1 SINGLE n 1.94 0.02 1.94 0.02 +CU6 CU1 N6 SINGLE n 1.94 0.02 1.94 0.02 +CU6 CU1 N4 SINGLE n 2.28 0.06 2.28 0.06 +CU6 CU1 O4 SINGLE n 1.96 0.04 1.96 0.04 +CU6 CU1 O3 SINGLE n 1.96 0.04 1.96 0.04 CU6 C17 C18 SINGLE y 1.373 0.0137 1.373 0.0137 CU6 C16 C17 DOUBLE y 1.373 0.0197 1.373 0.0197 CU6 C19 C18 DOUBLE y 1.381 0.0133 1.381 0.0133 @@ -360,144 +359,158 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CU6 N2 C1 O1 125.896 1.55 -CU6 N2 C1 N1 108.208 1.50 -CU6 O1 C1 N1 125.896 1.55 -CU6 C4 C2 C3 108.476 3.00 -CU6 C4 C2 N1 102.833 1.50 -CU6 C4 C2 H1 110.728 1.50 -CU6 C3 C2 N1 114.000 3.00 -CU6 C3 C2 H1 110.608 1.50 -CU6 N1 C2 H1 110.185 1.50 -CU6 S1 C3 C2 106.405 3.00 -CU6 S1 C3 H2 110.460 1.50 -CU6 S1 C3 H3 110.460 1.50 -CU6 C2 C3 H2 110.391 1.50 -CU6 C2 C3 H3 110.391 1.50 -CU6 H2 C3 H3 108.555 1.50 -CU6 C5 C4 N2 114.000 3.00 -CU6 C5 C4 C2 108.461 1.50 -CU6 C5 C4 H4 110.742 1.50 -CU6 N2 C4 C2 102.833 1.50 -CU6 N2 C4 H4 110.185 1.50 -CU6 C2 C4 H4 110.728 1.50 -CU6 C6 C5 C4 115.638 3.00 -CU6 C6 C5 S1 112.468 3.00 -CU6 C6 C5 H5 107.958 1.50 -CU6 C4 C5 S1 104.439 3.00 -CU6 C4 C5 H5 108.008 1.50 -CU6 S1 C5 H5 107.905 1.50 -CU6 C7 C6 C5 114.367 3.00 -CU6 C7 C6 H6 108.645 1.50 -CU6 C7 C6 H7 108.645 1.50 -CU6 C5 C6 H6 108.636 1.50 -CU6 C5 C6 H7 108.636 1.50 -CU6 H6 C6 H7 107.591 1.50 -CU6 C8 C7 C6 112.579 3.00 -CU6 C8 C7 H8 108.661 1.50 -CU6 C8 C7 H9 108.661 1.50 -CU6 C6 C7 H8 109.093 1.50 -CU6 C6 C7 H9 109.093 1.50 -CU6 H8 C7 H9 107.572 1.94 -CU6 C9 C8 C7 113.986 3.00 -CU6 C9 C8 H10 108.843 1.50 -CU6 C9 C8 H11 108.843 1.50 -CU6 C7 C8 H10 108.606 1.80 -CU6 C7 C8 H11 108.606 1.80 -CU6 H10 C8 H11 107.566 1.82 -CU6 C10 C9 C8 112.779 1.69 -CU6 C10 C9 H12 108.933 1.50 -CU6 C10 C9 H13 108.933 1.50 -CU6 C8 C9 H12 108.951 1.50 -CU6 C8 C9 H13 108.951 1.50 -CU6 H12 C9 H13 107.827 1.56 -CU6 C12 C11 N3 110.875 3.00 -CU6 C12 C11 H14 109.465 1.50 -CU6 C12 C11 H15 109.465 1.50 -CU6 N3 C11 H14 109.159 1.50 -CU6 N3 C11 H15 109.159 1.50 -CU6 H14 C11 H15 107.969 1.50 -CU6 C14 C13 N4 114.325 3.00 -CU6 C14 C13 H16 108.636 1.50 -CU6 C14 C13 H17 108.636 1.50 -CU6 N4 C13 H16 108.350 1.50 -CU6 N4 C13 H17 108.350 1.50 -CU6 H16 C13 H17 107.729 1.50 -CU6 C15 C14 C13 111.100 1.50 -CU6 C15 C14 H18 109.126 1.50 -CU6 C15 C14 H19 109.126 1.50 -CU6 C13 C14 H18 109.564 1.50 -CU6 C13 C14 H19 109.564 1.50 -CU6 H18 C14 H19 107.895 1.50 -CU6 C17 C16 N5 123.607 1.50 -CU6 C17 C16 H20 118.470 1.50 -CU6 N5 C16 H20 117.931 1.50 -CU6 C18 C17 C16 118.416 1.50 -CU6 C18 C17 H21 120.859 1.50 -CU6 C16 C17 H21 120.724 1.50 -CU6 C18 C19 C15 119.320 1.50 -CU6 C18 C19 H22 120.564 1.50 -CU6 C15 C19 H22 120.117 1.50 -CU6 N4 C20 C21 114.325 3.00 -CU6 N4 C20 H23 108.350 1.50 -CU6 N4 C20 H24 108.350 1.50 -CU6 C21 C20 H23 108.636 1.50 -CU6 C21 C20 H24 108.636 1.50 -CU6 H23 C20 H24 107.729 1.50 -CU6 N6 C22 C26 121.656 1.50 -CU6 N6 C22 C21 116.715 1.50 -CU6 C26 C22 C21 121.629 1.89 -CU6 C24 C25 C26 119.034 1.50 -CU6 C24 C25 H25 120.498 1.50 -CU6 C26 C25 H25 120.467 1.50 -CU6 C25 C26 C22 119.320 1.50 -CU6 C25 C26 H26 120.564 1.50 -CU6 C22 C26 H26 120.117 1.50 -CU6 C23 N6 C22 117.958 1.50 -CU6 C24 C23 N6 123.607 1.50 -CU6 C24 C23 H27 118.470 1.50 -CU6 N6 C23 H27 117.931 1.50 -CU6 C23 C24 C25 118.416 1.50 -CU6 C23 C24 H28 120.724 1.50 -CU6 C25 C24 H28 120.859 1.50 -CU6 C22 C21 C20 111.100 1.50 -CU6 C22 C21 H29 109.126 1.50 -CU6 C22 C21 H30 109.126 1.50 -CU6 C20 C21 H29 109.564 1.50 -CU6 C20 C21 H30 109.564 1.50 -CU6 H29 C21 H30 107.895 1.50 -CU6 C12 N4 C13 112.624 3.00 -CU6 C12 N4 C20 112.624 3.00 -CU6 C13 N4 C20 112.624 3.00 -CU6 C16 N5 C15 117.958 1.50 -CU6 C17 C18 C19 119.034 1.50 -CU6 C17 C18 H31 120.498 1.50 -CU6 C19 C18 H31 120.467 1.50 -CU6 C19 C15 N5 121.656 1.50 -CU6 C19 C15 C14 121.629 1.89 -CU6 N5 C15 C14 116.715 1.50 -CU6 N4 C12 C11 112.766 3.00 -CU6 N4 C12 H32 109.141 1.50 -CU6 N4 C12 H33 109.141 1.50 -CU6 C11 C12 H32 108.988 1.50 -CU6 C11 C12 H33 108.988 1.50 -CU6 H32 C12 H33 107.919 1.50 -CU6 C10 N3 C11 123.124 2.41 -CU6 C10 N3 H34 117.928 3.00 -CU6 C11 N3 H34 118.948 2.54 -CU6 O2 C10 N3 121.672 1.50 -CU6 O2 C10 C9 121.605 1.50 -CU6 N3 C10 C9 116.724 2.00 -CU6 C4 N2 C1 113.758 1.58 -CU6 C4 N2 H35 124.258 3.00 -CU6 C1 N2 H35 121.984 3.00 -CU6 C5 S1 C3 89.912 3.00 -CU6 C1 N1 C2 113.758 1.58 -CU6 C1 N1 H36 121.984 3.00 -CU6 C2 N1 H36 124.258 3.00 -CU6 N6 CU1 N4 109.602 10.832 -CU6 N6 CU1 N5 109.602 10.832 -CU6 N4 CU1 N5 109.602 10.832 +CU6 CU1 N5 C16 121.0210 5.0 +CU6 CU1 N5 C15 121.0210 5.0 +CU6 CU1 N6 C23 121.0210 5.0 +CU6 CU1 N6 C22 121.0210 5.0 +CU6 CU1 N4 C12 109.47 5.0 +CU6 CU1 N4 C13 109.47 5.0 +CU6 CU1 N4 C20 109.47 5.0 +CU6 N2 C1 O1 125.896 1.55 +CU6 N2 C1 N1 108.208 1.50 +CU6 O1 C1 N1 125.896 1.55 +CU6 C4 C2 C3 108.476 3.00 +CU6 C4 C2 N1 102.833 1.50 +CU6 C4 C2 H1 110.728 1.50 +CU6 C3 C2 N1 114.000 3.00 +CU6 C3 C2 H1 110.608 1.50 +CU6 N1 C2 H1 110.185 1.50 +CU6 S1 C3 C2 106.405 3.00 +CU6 S1 C3 H2 110.460 1.50 +CU6 S1 C3 H3 110.460 1.50 +CU6 C2 C3 H2 110.391 1.50 +CU6 C2 C3 H3 110.391 1.50 +CU6 H2 C3 H3 108.555 1.50 +CU6 C5 C4 N2 114.000 3.00 +CU6 C5 C4 C2 108.461 1.50 +CU6 C5 C4 H4 110.742 1.50 +CU6 N2 C4 C2 102.833 1.50 +CU6 N2 C4 H4 110.185 1.50 +CU6 C2 C4 H4 110.728 1.50 +CU6 C6 C5 C4 115.638 3.00 +CU6 C6 C5 S1 112.468 3.00 +CU6 C6 C5 H5 107.958 1.50 +CU6 C4 C5 S1 104.439 3.00 +CU6 C4 C5 H5 108.008 1.50 +CU6 S1 C5 H5 107.905 1.50 +CU6 C7 C6 C5 114.367 3.00 +CU6 C7 C6 H6 108.645 1.50 +CU6 C7 C6 H7 108.645 1.50 +CU6 C5 C6 H6 108.636 1.50 +CU6 C5 C6 H7 108.636 1.50 +CU6 H6 C6 H7 107.591 1.50 +CU6 C8 C7 C6 112.579 3.00 +CU6 C8 C7 H8 108.661 1.50 +CU6 C8 C7 H9 108.661 1.50 +CU6 C6 C7 H8 109.093 1.50 +CU6 C6 C7 H9 109.093 1.50 +CU6 H8 C7 H9 107.572 1.94 +CU6 C9 C8 C7 113.986 3.00 +CU6 C9 C8 H10 108.843 1.50 +CU6 C9 C8 H11 108.843 1.50 +CU6 C7 C8 H10 108.606 1.80 +CU6 C7 C8 H11 108.606 1.80 +CU6 H10 C8 H11 107.566 1.82 +CU6 C10 C9 C8 112.779 1.69 +CU6 C10 C9 H12 108.933 1.50 +CU6 C10 C9 H13 108.933 1.50 +CU6 C8 C9 H12 108.951 1.50 +CU6 C8 C9 H13 108.951 1.50 +CU6 H12 C9 H13 107.827 1.56 +CU6 C12 C11 N3 110.875 3.00 +CU6 C12 C11 H14 109.465 1.50 +CU6 C12 C11 H15 109.465 1.50 +CU6 N3 C11 H14 109.159 1.50 +CU6 N3 C11 H15 109.159 1.50 +CU6 H14 C11 H15 107.969 1.50 +CU6 C14 C13 N4 114.325 3.00 +CU6 C14 C13 H16 108.636 1.50 +CU6 C14 C13 H17 108.636 1.50 +CU6 N4 C13 H16 108.350 1.50 +CU6 N4 C13 H17 108.350 1.50 +CU6 H16 C13 H17 107.729 1.50 +CU6 C15 C14 C13 111.100 1.50 +CU6 C15 C14 H18 109.126 1.50 +CU6 C15 C14 H19 109.126 1.50 +CU6 C13 C14 H18 109.564 1.50 +CU6 C13 C14 H19 109.564 1.50 +CU6 H18 C14 H19 107.895 1.50 +CU6 C17 C16 N5 123.607 1.50 +CU6 C17 C16 H20 118.470 1.50 +CU6 N5 C16 H20 117.931 1.50 +CU6 C18 C17 C16 118.416 1.50 +CU6 C18 C17 H21 120.859 1.50 +CU6 C16 C17 H21 120.724 1.50 +CU6 C18 C19 C15 119.320 1.50 +CU6 C18 C19 H22 120.564 1.50 +CU6 C15 C19 H22 120.117 1.50 +CU6 N4 C20 C21 114.325 3.00 +CU6 N4 C20 H23 108.350 1.50 +CU6 N4 C20 H24 108.350 1.50 +CU6 C21 C20 H23 108.636 1.50 +CU6 C21 C20 H24 108.636 1.50 +CU6 H23 C20 H24 107.729 1.50 +CU6 N6 C22 C26 121.656 1.50 +CU6 N6 C22 C21 116.715 1.50 +CU6 C26 C22 C21 121.629 1.89 +CU6 C24 C25 C26 119.034 1.50 +CU6 C24 C25 H25 120.498 1.50 +CU6 C26 C25 H25 120.467 1.50 +CU6 C25 C26 C22 119.320 1.50 +CU6 C25 C26 H26 120.564 1.50 +CU6 C22 C26 H26 120.117 1.50 +CU6 C23 N6 C22 117.958 1.50 +CU6 C24 C23 N6 123.607 1.50 +CU6 C24 C23 H27 118.470 1.50 +CU6 N6 C23 H27 117.931 1.50 +CU6 C23 C24 C25 118.416 1.50 +CU6 C23 C24 H28 120.724 1.50 +CU6 C25 C24 H28 120.859 1.50 +CU6 C22 C21 C20 111.100 1.50 +CU6 C22 C21 H29 109.126 1.50 +CU6 C22 C21 H30 109.126 1.50 +CU6 C20 C21 H29 109.564 1.50 +CU6 C20 C21 H30 109.564 1.50 +CU6 H29 C21 H30 107.895 1.50 +CU6 C12 N4 C13 112.624 3.00 +CU6 C12 N4 C20 112.624 3.00 +CU6 C13 N4 C20 112.624 3.00 +CU6 C16 N5 C15 117.958 1.50 +CU6 C17 C18 C19 119.034 1.50 +CU6 C17 C18 H31 120.498 1.50 +CU6 C19 C18 H31 120.467 1.50 +CU6 C19 C15 N5 121.656 1.50 +CU6 C19 C15 C14 121.629 1.89 +CU6 N5 C15 C14 116.715 1.50 +CU6 N4 C12 C11 112.766 3.00 +CU6 N4 C12 H32 109.141 1.50 +CU6 N4 C12 H33 109.141 1.50 +CU6 C11 C12 H32 108.988 1.50 +CU6 C11 C12 H33 108.988 1.50 +CU6 H32 C12 H33 107.919 1.50 +CU6 C10 N3 C11 123.124 2.41 +CU6 C10 N3 H34 117.928 3.00 +CU6 C11 N3 H34 118.948 2.54 +CU6 O2 C10 N3 121.672 1.50 +CU6 O2 C10 C9 121.605 1.50 +CU6 N3 C10 C9 116.724 2.00 +CU6 C4 N2 C1 113.758 1.58 +CU6 C4 N2 H35 124.258 3.00 +CU6 C1 N2 H35 121.984 3.00 +CU6 C5 S1 C3 89.912 3.00 +CU6 C1 N1 C2 113.758 1.58 +CU6 C1 N1 H36 121.984 3.00 +CU6 C2 N1 H36 124.258 3.00 +CU6 N5 CU1 N6 168.04 6.09 +CU6 N5 CU1 N4 95.25 8.42 +CU6 N5 CU1 O4 89.67 4.73 +CU6 N5 CU1 O3 89.67 4.73 +CU6 N6 CU1 N4 95.25 8.42 +CU6 N6 CU1 O4 89.67 4.73 +CU6 N6 CU1 O3 89.67 4.73 +CU6 N4 CU1 O4 95.03 7.28 +CU6 N4 CU1 O3 95.03 7.28 +CU6 O4 CU1 O3 168.42 7.79 loop_ _chem_comp_tor.comp_id @@ -509,53 +522,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CU6 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 -CU6 sp2_sp2_22 O1 C1 N2 H35 0.000 5.0 1 -CU6 sp2_sp2_49 N2 C1 N1 C2 0.000 5.0 1 -CU6 sp2_sp2_52 O1 C1 N1 H36 0.000 5.0 1 -CU6 sp3_sp3_25 N4 C13 C14 C15 180.000 10.0 3 -CU6 sp3_sp3_40 C14 C13 N4 C12 180.000 10.0 3 -CU6 sp2_sp3_14 C19 C15 C14 C13 -90.000 20.0 6 -CU6 const_sp2_sp2_1 N5 C16 C17 C18 0.000 0.0 1 -CU6 const_sp2_sp2_4 H20 C16 C17 H21 0.000 0.0 1 -CU6 const_39 C17 C16 N5 C15 0.000 0.0 1 -CU6 const_sp2_sp2_5 C16 C17 C18 C19 0.000 0.0 1 -CU6 const_sp2_sp2_8 H21 C17 C18 H31 0.000 0.0 1 -CU6 const_sp2_sp2_9 C17 C18 C19 C15 0.000 0.0 1 -CU6 const_12 H31 C18 C19 H22 0.000 0.0 1 -CU6 const_13 N5 C15 C19 C18 0.000 0.0 1 -CU6 const_16 C14 C15 C19 H22 0.000 0.0 1 -CU6 sp3_sp3_61 N4 C20 C21 C22 180.000 10.0 3 -CU6 sp3_sp3_47 C21 C20 N4 C12 -60.000 10.0 3 -CU6 const_41 N6 C22 C26 C25 0.000 0.0 1 -CU6 const_44 C21 C22 C26 H26 0.000 0.0 1 -CU6 const_23 C26 C22 N6 C23 0.000 0.0 1 -CU6 sp2_sp3_20 N6 C22 C21 C20 -90.000 20.0 6 -CU6 const_35 C24 C25 C26 C22 0.000 0.0 1 -CU6 const_38 H25 C25 C26 H26 0.000 0.0 1 -CU6 const_31 C23 C24 C25 C26 0.000 0.0 1 -CU6 const_34 H28 C24 C25 H25 0.000 0.0 1 -CU6 const_25 C24 C23 N6 C22 0.000 0.0 1 -CU6 sp3_sp3_106 C4 C2 C3 S1 180.000 10.0 3 -CU6 sp3_sp3_1 C3 C2 C4 C5 60.000 10.0 3 -CU6 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 -CU6 const_27 N6 C23 C24 C25 0.000 0.0 1 -CU6 const_30 H27 C23 C24 H28 0.000 0.0 1 -CU6 sp3_sp3_35 C11 C12 N4 C13 -60.000 10.0 3 -CU6 const_17 C19 C15 N5 C16 0.000 0.0 1 -CU6 sp2_sp2_45 C9 C10 N3 C11 180.000 5.0 2 -CU6 sp2_sp2_48 O2 C10 N3 H34 180.000 5.0 2 -CU6 sp3_sp3_22 C2 C3 S1 C5 -60.000 10.0 3 -CU6 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 -CU6 sp3_sp3_14 N2 C4 C5 C6 -60.000 10.0 3 -CU6 sp3_sp3_20 C6 C5 S1 C3 -60.000 10.0 3 -CU6 sp3_sp3_97 C4 C5 C6 C7 180.000 10.0 3 -CU6 sp3_sp3_88 C5 C6 C7 C8 180.000 10.0 3 -CU6 sp3_sp3_79 C6 C7 C8 C9 180.000 10.0 3 -CU6 sp3_sp3_70 C7 C8 C9 C10 180.000 10.0 3 -CU6 sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 -CU6 sp3_sp3_52 N3 C11 C12 N4 180.000 10.0 3 -CU6 sp2_sp3_32 C10 N3 C11 C12 120.000 20.0 6 +CU6 sp2_sp2_1 O1 C1 N2 C4 180.000 5.0 1 +CU6 sp2_sp2_2 O1 C1 N1 C2 180.000 5.0 1 +CU6 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +CU6 sp3_sp3_2 C14 C13 N4 C12 180.000 10.0 3 +CU6 sp2_sp3_1 C19 C15 C14 C13 -90.000 20.0 6 +CU6 const_0 N5 C16 C17 C18 0.000 0.0 1 +CU6 const_1 C17 C16 N5 C15 0.000 0.0 1 +CU6 const_2 C16 C17 C18 C19 0.000 0.0 1 +CU6 const_3 C17 C18 C19 C15 0.000 0.0 1 +CU6 const_4 C14 C15 C19 C18 180.000 0.0 1 +CU6 sp3_sp3_3 N4 C20 C21 C22 180.000 10.0 3 +CU6 sp3_sp3_4 C21 C20 N4 C12 -60.000 10.0 3 +CU6 const_5 C21 C22 C26 C25 180.000 0.0 1 +CU6 const_6 C21 C22 N6 C23 180.000 0.0 1 +CU6 sp2_sp3_2 N6 C22 C21 C20 -90.000 20.0 6 +CU6 const_7 C24 C25 C26 C22 0.000 0.0 1 +CU6 const_8 C23 C24 C25 C26 0.000 0.0 1 +CU6 const_9 C24 C23 N6 C22 0.000 0.0 1 +CU6 sp3_sp3_5 C4 C2 C3 S1 180.000 10.0 3 +CU6 sp3_sp3_6 C3 C2 C4 C5 60.000 10.0 3 +CU6 sp2_sp3_3 C1 N1 C2 C4 0.000 20.0 6 +CU6 const_10 N6 C23 C24 C25 0.000 0.0 1 +CU6 sp3_sp3_7 C11 C12 N4 C13 -60.000 10.0 3 +CU6 const_11 C14 C15 N5 C16 180.000 0.0 1 +CU6 sp2_sp2_3 O2 C10 N3 C11 0.000 5.0 2 +CU6 sp3_sp3_8 C2 C3 S1 C5 -60.000 10.0 3 +CU6 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +CU6 sp3_sp3_9 N2 C4 C5 C6 -60.000 10.0 3 +CU6 sp3_sp3_10 C6 C5 S1 C3 -60.000 10.0 3 +CU6 sp3_sp3_11 C4 C5 C6 C7 180.000 10.0 3 +CU6 sp3_sp3_12 C5 C6 C7 C8 180.000 10.0 3 +CU6 sp3_sp3_13 C6 C7 C8 C9 180.000 10.0 3 +CU6 sp3_sp3_14 C7 C8 C9 C10 180.000 10.0 3 +CU6 sp2_sp3_5 O2 C10 C9 C8 120.000 20.0 6 +CU6 sp3_sp3_15 N3 C11 C12 N4 180.000 10.0 3 +CU6 sp2_sp3_6 C10 N3 C11 C12 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -575,6 +577,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CU6 plan-8 CU1 0.060 +CU6 plan-8 N5 0.060 +CU6 plan-8 C16 0.060 +CU6 plan-8 C15 0.060 +CU6 plan-9 CU1 0.060 +CU6 plan-9 N6 0.060 +CU6 plan-9 C23 0.060 +CU6 plan-9 C22 0.060 CU6 plan-1 C14 0.020 CU6 plan-1 C15 0.020 CU6 plan-1 C16 0.020 @@ -651,14 +661,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CU6 acedrg 289 "dictionary generator" -CU6 acedrg_database 12 "data source" -CU6 rdkit 2019.09.1 "Chemoinformatics tool" -CU6 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CU6 servalcat 0.4.62 'optimization tool' +CU6 acedrg 311 'dictionary generator' +CU6 'acedrg_database' 12 'data source' +CU6 rdkit 2019.09.1 'Chemoinformatics tool' +CU6 servalcat 0.4.93 'optimization tool' +CU6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUA.cif b/c/CUA.cif index 1c31d9d282..2048aaaf4d 100644 --- a/c/CUA.cif +++ b/c/CUA.cif @@ -27,6 +27,7 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUA acedrg 300 "dictionary generator" -CUA acedrg_database 12 "data source" -CUA servalcat 0.4.92 'optimization tool' +CUA acedrg 311 'dictionary generator' +CUA 'acedrg_database' 12 'data source' +CUA metalCoord 0.1.63 'metal coordination analysis' +CUA servalcat 0.4.93 'optimization tool' diff --git a/c/CUB.cif b/c/CUB.cif index 20a642f180..f4aef26617 100644 --- a/c/CUB.cif +++ b/c/CUB.cif @@ -20,26 +20,26 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUB CU CU CU CU 1.00 98.592 139.815 142.586 -CUB MO MO MO MO 5.00 95.794 141.514 143.232 -CUB C3Z C3Z C CH2 0 101.304 141.122 145.909 -CUB C2Z C2Z C CH2 0 99.820 141.208 146.282 -CUB C1Z C1Z C CH2 0 98.853 140.454 145.371 -CUB NZ NZ N N -1 98.593 141.150 144.115 -CUB S S S S1 -1 97.621 142.685 142.356 -CUB CZ CZ C C -1 97.668 142.077 143.895 -CUB OM2 OM2 O OC -1 96.842 142.436 144.711 -CUB C4Z C4Z C CH3 0 102.240 141.917 146.805 -CUB OM1 OM1 O O -2 95.596 141.555 145.191 -CUB H31 H31 H H 0 101.417 141.438 144.987 -CUB H32 H32 H H 0 101.580 140.181 145.931 -CUB H21 H21 H H 0 99.539 142.149 146.283 -CUB H22 H22 H H 0 99.693 140.860 147.192 -CUB H11 H11 H H 0 98.005 140.319 145.844 -CUB H12 H12 H H 0 99.215 139.565 145.173 -CUB H41 H41 H H 0 103.160 141.795 146.503 -CUB H42 H42 H H 0 102.158 141.604 147.726 -CUB H43 H43 H H 0 102.008 142.864 146.762 +CUB CU CU CU CU 1.00 98.711 138.597 143.668 +CUB MO MO MO MO 5.00 95.666 141.938 143.896 +CUB C3Z C3Z C CH2 0 101.209 141.592 145.977 +CUB C2Z C2Z C CH2 0 99.793 141.411 146.534 +CUB C1Z C1Z C CH2 0 99.020 140.193 146.032 +CUB NZ NZ N N -1 98.522 140.353 144.669 +CUB S S S S1 -1 97.092 140.966 142.649 +CUB CZ CZ C C -1 97.394 140.951 144.304 +CUB OM2 OM2 O OC -1 96.594 141.478 145.098 +CUB C4Z C4Z C CH3 0 101.899 142.885 146.379 +CUB OM1 OM1 O O -1 96.187 143.817 143.696 +CUB H31 H31 H H 0 101.171 141.556 144.997 +CUB H32 H32 H H 0 101.763 140.840 146.275 +CUB H21 H21 H H 0 99.252 142.202 146.313 +CUB H22 H22 H H 0 99.836 141.348 147.513 +CUB H11 H11 H H 0 98.262 140.025 146.629 +CUB H12 H12 H H 0 99.598 139.401 146.069 +CUB H41 H41 H H 0 102.794 142.910 145.992 +CUB H42 H42 H H 0 101.965 142.933 147.352 +CUB H43 H43 H H 0 101.384 143.647 146.050 loop_ _chem_comp_tree.comp_id @@ -103,11 +103,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUB NZ CU SING n 2.030 0.04 2.030 0.04 -CUB MO S SING n 2.310 0.04 2.310 0.04 -CUB MO CZ SING n 2.050 0.04 2.050 0.04 -CUB MO OM2 SING n 1.970 0.04 1.970 0.04 -CUB MO OM1 DOUB n 1.970 0.04 1.970 0.04 +CUB NZ CU SINGLE n 2.03 0.2 2.03 0.2 +CUB MO S SINGLE n 2.38 0.13 2.38 0.13 +CUB MO CZ SINGLE n 2.050 0.04 2.050 0.04 +CUB MO OM2 SINGLE n 1.96 0.23 1.96 0.23 +CUB MO OM1 SINGLE n 1.96 0.23 1.96 0.23 CUB C3Z C2Z SINGLE n 1.519 0.0200 1.519 0.0200 CUB C3Z C4Z SINGLE n 1.513 0.0200 1.513 0.0200 CUB C2Z C1Z SINGLE n 1.524 0.0136 1.524 0.0136 @@ -134,11 +134,6 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CUB CU NZ C1Z 109.47 5.0 CUB CU NZ CZ 109.47 5.0 -CUB MO S CZ 109.47 5.0 -CUB MO CZ NZ 109.47 5.0 -CUB MO CZ S 109.47 5.0 -CUB MO CZ OM2 109.47 5.0 -CUB MO OM2 CZ 109.47 5.0 CUB C2Z C3Z C4Z 113.049 3.00 CUB C2Z C3Z H31 108.940 1.50 CUB C2Z C3Z H32 108.940 1.50 @@ -167,6 +162,9 @@ CUB C3Z C4Z H43 109.544 1.50 CUB H41 C4Z H42 109.381 1.50 CUB H41 C4Z H43 109.381 1.50 CUB H42 C4Z H43 109.381 1.50 +CUB S MO OM2 101.53 5.0 +CUB S MO OM1 101.54 5.0 +CUB OM2 MO OM1 101.54 5.0 loop_ _chem_comp_tor.comp_id @@ -209,7 +207,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUB acedrg 300 "dictionary generator" -CUB acedrg_database 12 "data source" -CUB rdkit 2019.09.1 "Chemoinformatics tool" -CUB servalcat 0.4.88 'optimization tool' +CUB acedrg 311 'dictionary generator' +CUB 'acedrg_database' 12 'data source' +CUB rdkit 2019.09.1 'Chemoinformatics tool' +CUB servalcat 0.4.93 'optimization tool' +CUB metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUF.cif b/c/CUF.cif index 457d0366ea..01ce1be161 100644 --- a/c/CUF.cif +++ b/c/CUF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CUF CUF . NON-POLYMER 82 44 . data_comp_CUF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,89 +20,89 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUF CU1 CU1 CU CU 2.00 21.258 27.205 5.612 -CUF C1 C1 C CR6 0 19.263 25.275 5.914 -CUF F1 F1 F F 0 27.030 27.762 8.203 -CUF N1 N1 N N 0 21.906 26.061 7.015 -CUF O1 O1 O OC -1 19.432 26.524 5.786 -CUF C2 C2 C CR16 0 17.973 24.695 5.686 -CUF F2 F2 F F 0 26.045 25.606 9.461 -CUF N2 N2 N N 0 22.890 28.241 5.761 -CUF O2 O2 O OC -1 20.889 28.137 3.953 -CUF C3 C3 C CR6 0 17.759 23.327 5.811 -CUF N3 N3 N N30 0 15.923 19.947 3.378 -CUF O3 O3 O O 0 16.440 22.986 5.557 -CUF C4 C4 C CR16 0 18.812 22.500 6.189 -CUF N4 N4 N N30 0 17.394 34.763 1.018 -CUF O4 O4 O O 0 18.379 32.030 3.075 -CUF C5 C5 C CR16 0 20.061 23.040 6.397 -CUF C6 C6 C CR6 0 20.311 24.419 6.307 -CUF C7 C7 C C1 0 21.656 24.897 6.540 -CUF C8 C8 C CR6 0 23.220 26.465 7.356 -CUF C9 C9 C CR16 0 24.003 25.797 8.296 -CUF C10 C10 C CR6 0 25.273 26.246 8.556 -CUF C11 C11 C CR6 0 25.776 27.349 7.912 -CUF C12 C12 C CR16 0 25.029 28.027 6.982 -CUF C13 C13 C CR6 0 23.737 27.591 6.694 -CUF C14 C14 C C1 0 22.435 29.419 5.993 -CUF C15 C15 C CR6 0 21.378 30.039 5.215 -CUF C16 C16 C CR16 0 21.065 31.391 5.454 -CUF C17 C17 C CR16 0 20.078 32.054 4.758 -CUF C18 C18 C CR6 0 19.375 31.385 3.771 -CUF C19 C19 C CR16 0 19.643 30.049 3.504 -CUF C20 C20 C CR6 0 20.663 29.347 4.214 -CUF C21 C21 C CH2 0 16.024 21.644 5.232 -CUF C22 C22 C CH2 0 16.298 21.325 3.777 -CUF C23 C23 C CH2 0 17.054 18.962 3.398 -CUF C24 C24 C CH2 0 16.576 17.533 3.151 -CUF C25 C25 C CH2 0 15.755 17.420 1.871 -CUF C26 C26 C CH2 0 14.623 18.442 1.848 -CUF C27 C27 C CH2 0 15.128 19.859 2.112 -CUF C28 C28 C CH2 0 18.735 32.839 1.943 -CUF C29 C29 C CH2 0 17.471 33.301 1.247 -CUF C30 C30 C CH2 0 17.145 35.154 -0.406 -CUF C31 C31 C CH2 0 17.226 36.665 -0.613 -CUF C32 C32 C CH2 0 16.310 37.420 0.345 -CUF C33 C33 C CH2 0 16.561 37.004 1.791 -CUF C34 C34 C CH2 0 16.491 35.489 1.969 -CUF H1 H1 H H 0 17.263 25.258 5.440 -CUF H2 H2 H H 0 18.685 21.573 6.282 -CUF H3 H3 H H 0 20.764 22.469 6.658 -CUF H4 H4 H H 0 22.364 24.277 6.463 -CUF H5 H5 H H 0 23.665 25.039 8.734 -CUF H6 H6 H H 0 25.374 28.783 6.548 -CUF H7 H7 H H 0 22.826 29.927 6.688 -CUF H8 H8 H H 0 21.545 31.857 6.118 -CUF H9 H9 H H 0 19.893 32.959 4.941 -CUF H10 H10 H H 0 19.158 29.597 2.839 -CUF H11 H11 H H 0 15.070 21.563 5.400 -CUF H12 H12 H H 0 16.485 21.005 5.800 -CUF H13 H13 H H 0 15.804 21.971 3.229 -CUF H14 H14 H H 0 17.255 21.465 3.606 -CUF H15 H15 H H 0 17.496 19.001 4.266 -CUF H16 H16 H H 0 17.709 19.207 2.718 -CUF H17 H17 H H 0 16.035 17.236 3.914 -CUF H18 H18 H H 0 17.355 16.939 3.088 -CUF H19 H19 H H 0 15.379 16.518 1.805 -CUF H20 H20 H H 0 16.337 17.559 1.095 -CUF H21 H21 H H 0 13.955 18.204 2.526 -CUF H22 H22 H H 0 14.182 18.416 0.972 -CUF H23 H23 H H 0 15.678 20.152 1.362 -CUF H24 H24 H H 0 14.361 20.458 2.172 -CUF H25 H25 H H 0 19.277 32.318 1.327 -CUF H26 H26 H H 0 19.250 33.608 2.241 -CUF H27 H27 H H 0 17.417 32.833 0.385 -CUF H28 H28 H H 0 16.699 33.016 1.782 -CUF H29 H29 H H 0 16.264 34.837 -0.680 -CUF H30 H30 H H 0 17.808 34.724 -0.977 -CUF H31 H31 H H 0 16.973 36.877 -1.536 -CUF H32 H32 H H 0 18.152 36.960 -0.480 -CUF H33 H33 H H 0 15.375 37.244 0.111 -CUF H34 H34 H H 0 16.466 38.382 0.252 -CUF H35 H35 H H 0 15.891 37.427 2.370 -CUF H36 H36 H H 0 17.445 37.323 2.074 -CUF H37 H37 H H 0 16.745 35.267 2.884 -CUF H38 H38 H H 0 15.571 35.190 1.834 +CUF CU1 CU1 CU CU 2.00 21.368 27.041 4.786 +CUF C1 C1 C CR6 0 19.830 24.634 4.395 +CUF F1 F1 F F 0 27.730 27.753 5.362 +CUF N1 N1 N N 1 22.668 25.612 4.611 +CUF O1 O1 O OC -1 19.831 25.851 4.753 +CUF C2 C2 C CR16 0 18.563 23.973 4.231 +CUF F2 F2 F F 0 27.503 25.129 4.857 +CUF N2 N2 N N 1 22.892 28.199 5.113 +CUF O2 O2 O OC -1 20.100 28.506 4.645 +CUF C3 C3 C CR6 0 18.475 22.637 3.855 +CUF N3 N3 N N30 0 15.971 19.360 1.617 +CUF O3 O3 O O 0 17.160 22.211 3.751 +CUF C4 C4 C CR16 0 19.643 21.925 3.612 +CUF N4 N4 N N30 0 16.347 35.868 5.452 +CUF O4 O4 O O 0 18.069 32.574 5.540 +CUF C5 C5 C CR16 0 20.864 22.542 3.765 +CUF C6 C6 C CR6 0 21.005 23.890 4.153 +CUF C7 C7 C C1 0 22.356 24.407 4.271 +CUF C8 C8 C CR6 0 23.997 26.092 4.798 +CUF C9 C9 C CR16 0 25.157 25.311 4.728 +CUF C10 C10 C CR6 0 26.385 25.885 4.921 +CUF C11 C11 C CR6 0 26.501 27.223 5.179 +CUF C12 C12 C CR16 0 25.391 28.021 5.250 +CUF C13 C13 C CR6 0 24.117 27.472 5.065 +CUF C14 C14 C C1 0 22.783 29.447 5.419 +CUF C15 C15 C CR6 0 21.545 30.203 5.435 +CUF C16 C16 C CR16 0 21.616 31.545 5.856 +CUF C17 C17 C CR16 0 20.519 32.374 5.918 +CUF C18 C18 C CR6 0 19.272 31.891 5.544 +CUF C19 C19 C CR16 0 19.151 30.573 5.116 +CUF C20 C20 C CR6 0 20.286 29.693 5.050 +CUF C21 C21 C CH2 0 16.789 20.843 3.478 +CUF C22 C22 C CH2 0 16.685 20.607 1.985 +CUF C23 C23 C CH2 0 16.772 18.397 0.795 +CUF C24 C24 C CH2 0 16.049 17.065 0.601 +CUF C25 C25 C CH2 0 14.646 17.255 0.033 +CUF C26 C26 C CH2 0 13.846 18.259 0.858 +CUF C27 C27 C CH2 0 14.601 19.573 1.048 +CUF C28 C28 C CH2 0 17.971 33.946 5.966 +CUF C29 C29 C CH2 0 16.545 34.429 5.760 +CUF C30 C30 C CH2 0 16.626 36.260 4.029 +CUF C31 C31 C CH2 0 16.517 37.767 3.811 +CUF C32 C32 C CH2 0 15.171 38.310 4.275 +CUF C33 C33 C CH2 0 14.879 37.898 5.714 +CUF C34 C34 C CH2 0 15.020 36.391 5.919 +CUF H1 H1 H H 0 17.778 24.461 4.394 +CUF H2 H2 H H 0 19.609 21.023 3.351 +CUF H3 H3 H H 0 21.643 22.038 3.600 +CUF H4 H4 H H 0 23.049 23.811 4.061 +CUF H5 H5 H H 0 25.099 24.393 4.555 +CUF H6 H6 H H 0 25.491 28.935 5.428 +CUF H7 H7 H H 0 23.558 29.915 5.665 +CUF H8 H8 H H 0 22.453 31.891 6.115 +CUF H9 H9 H H 0 20.625 33.261 6.210 +CUF H10 H10 H H 0 18.310 30.242 4.863 +CUF H11 H11 H H 0 15.927 20.662 3.891 +CUF H12 H12 H H 0 17.442 20.236 3.862 +CUF H13 H13 H H 0 16.226 21.377 1.585 +CUF H14 H14 H H 0 17.595 20.583 1.618 +CUF H15 H15 H H 0 17.624 18.230 1.238 +CUF H16 H16 H H 0 16.961 18.793 -0.076 +CUF H17 H17 H H 0 15.992 16.599 1.463 +CUF H18 H18 H H 0 16.571 16.502 -0.009 +CUF H19 H19 H H 0 14.179 16.395 0.028 +CUF H20 H20 H H 0 14.708 17.568 -0.893 +CUF H21 H21 H H 0 13.644 17.872 1.736 +CUF H22 H22 H H 0 12.993 18.440 0.407 +CUF H23 H23 H H 0 14.675 20.031 0.190 +CUF H24 H24 H H 0 14.091 20.145 1.649 +CUF H25 H25 H H 0 18.585 34.494 5.450 +CUF H26 H26 H H 0 18.208 34.012 6.907 +CUF H27 H27 H H 0 16.147 33.899 5.036 +CUF H28 H28 H H 0 16.051 34.211 6.580 +CUF H29 H29 H H 0 15.998 35.802 3.439 +CUF H30 H30 H H 0 17.525 35.974 3.786 +CUF H31 H31 H H 0 16.635 37.964 2.857 +CUF H32 H32 H H 0 17.238 38.218 4.301 +CUF H33 H33 H H 0 14.462 37.974 3.688 +CUF H34 H34 H H 0 15.175 39.287 4.211 +CUF H35 H35 H H 0 13.966 38.170 5.948 +CUF H36 H36 H H 0 15.495 38.366 6.318 +CUF H37 H37 H H 0 14.913 36.196 6.868 +CUF H38 H38 H H 0 14.305 35.933 5.438 loop_ _chem_comp_acedrg.comp_id @@ -202,10 +201,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUF O2 CU1 SING n 1.94 0.03 1.94 0.03 -CUF O1 CU1 SING n 1.94 0.03 1.94 0.03 -CUF N1 CU1 SING n 1.93 0.03 1.93 0.03 -CUF N2 CU1 SING n 1.93 0.03 1.93 0.03 +CUF O2 CU1 SINGLE n 1.93 0.03 1.93 0.03 +CUF O1 CU1 SINGLE n 1.93 0.03 1.93 0.03 +CUF N1 CU1 SINGLE n 1.93 0.03 1.93 0.03 +CUF N2 CU1 SINGLE n 1.93 0.03 1.93 0.03 CUF C1 O1 SINGLE n 1.259 0.0200 1.259 0.0200 CUF C1 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 CUF C1 C6 SINGLE y 1.406 0.0129 1.406 0.0129 @@ -300,168 +299,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUF CU1 O2 C20 109.47 5.0 -CUF CU1 O1 C1 109.47 5.0 -CUF O1 C1 C2 121.286 2.94 -CUF O1 C1 C6 121.716 2.77 -CUF C2 C1 C6 116.997 1.50 -CUF C7 N1 C8 120.738 3.00 -CUF C1 C2 C3 120.238 1.50 -CUF C1 C2 H1 119.339 1.50 -CUF C3 C2 H1 120.423 1.50 -CUF C13 N2 C14 120.738 3.00 -CUF C2 C3 O3 119.398 3.00 -CUF C2 C3 C4 120.838 1.50 -CUF O3 C3 C4 119.763 3.00 -CUF C22 N3 C23 110.971 3.00 -CUF C22 N3 C27 110.971 3.00 -CUF C23 N3 C27 110.011 1.67 -CUF C3 O3 C21 117.516 1.50 -CUF C3 C4 C5 119.915 1.50 -CUF C3 C4 H2 120.019 1.50 -CUF C5 C4 H2 120.067 1.50 -CUF C29 N4 C30 110.971 3.00 -CUF C29 N4 C34 110.971 3.00 -CUF C30 N4 C34 110.011 1.67 -CUF C18 O4 C28 117.516 1.50 -CUF C4 C5 C6 122.393 1.50 -CUF C4 C5 H3 118.859 1.50 -CUF C6 C5 H3 118.748 1.50 -CUF C1 C6 C5 119.618 2.74 -CUF C1 C6 C7 120.210 3.00 -CUF C5 C6 C7 120.171 1.50 -CUF N1 C7 C6 121.984 1.50 -CUF N1 C7 H4 119.262 1.79 -CUF C6 C7 H4 118.753 1.73 -CUF N1 C8 C9 121.727 3.00 -CUF N1 C8 C13 119.008 3.00 -CUF C9 C8 C13 119.266 1.50 -CUF C8 C9 C10 119.235 1.50 -CUF C8 C9 H5 119.956 1.50 -CUF C10 C9 H5 120.810 1.50 -CUF F2 C10 C9 119.757 1.50 -CUF F2 C10 C11 118.743 1.50 -CUF C9 C10 C11 121.500 1.50 -CUF F1 C11 C10 118.743 1.50 -CUF F1 C11 C12 119.757 1.50 -CUF C10 C11 C12 121.500 1.50 -CUF C11 C12 C13 119.235 1.50 -CUF C11 C12 H6 120.810 1.50 -CUF C13 C12 H6 119.956 1.50 -CUF N2 C13 C8 119.008 3.00 -CUF N2 C13 C12 121.727 3.00 -CUF C8 C13 C12 119.266 1.50 -CUF N2 C14 C15 121.984 1.50 -CUF N2 C14 H7 119.262 1.79 -CUF C15 C14 H7 118.753 1.73 -CUF C14 C15 C16 120.171 1.50 -CUF C14 C15 C20 120.210 3.00 -CUF C16 C15 C20 119.618 2.74 -CUF C15 C16 C17 122.393 1.50 -CUF C15 C16 H8 118.748 1.50 -CUF C17 C16 H8 118.859 1.50 -CUF C16 C17 C18 119.915 1.50 -CUF C16 C17 H9 120.067 1.50 -CUF C18 C17 H9 120.019 1.50 -CUF O4 C18 C17 119.763 3.00 -CUF O4 C18 C19 119.398 3.00 -CUF C17 C18 C19 120.838 1.50 -CUF C18 C19 C20 120.238 1.50 -CUF C18 C19 H10 120.423 1.50 -CUF C20 C19 H10 119.339 1.50 -CUF O2 C20 C15 121.716 2.77 -CUF O2 C20 C19 121.286 2.94 -CUF C15 C20 C19 116.997 1.50 -CUF O3 C21 C22 108.514 3.00 -CUF O3 C21 H11 109.717 1.50 -CUF O3 C21 H12 109.717 1.50 -CUF C22 C21 H11 109.965 1.50 -CUF C22 C21 H12 109.965 1.50 -CUF H11 C21 H12 108.980 1.50 -CUF N3 C22 C21 113.769 2.82 -CUF N3 C22 H13 108.706 1.50 -CUF N3 C22 H14 108.706 1.50 -CUF C21 C22 H13 108.524 1.50 -CUF C21 C22 H14 108.524 1.50 -CUF H13 C22 H14 107.982 1.50 -CUF N3 C23 C24 111.067 1.50 -CUF N3 C23 H15 109.222 1.50 -CUF N3 C23 H16 109.222 1.50 -CUF C24 C23 H15 109.570 1.50 -CUF C24 C23 H16 109.570 1.50 -CUF H15 C23 H16 108.220 1.50 -CUF C23 C24 C25 111.106 1.50 -CUF C23 C24 H17 109.342 1.50 -CUF C23 C24 H18 109.342 1.50 -CUF C25 C24 H17 109.441 1.50 -CUF C25 C24 H18 109.441 1.50 -CUF H17 C24 H18 107.996 1.76 -CUF C24 C25 C26 110.188 1.50 -CUF C24 C25 H19 109.593 1.50 -CUF C24 C25 H20 109.593 1.50 -CUF C26 C25 H19 109.593 1.50 -CUF C26 C25 H20 109.593 1.50 -CUF H19 C25 H20 108.037 1.50 -CUF C25 C26 C27 111.106 1.50 -CUF C25 C26 H21 109.441 1.50 -CUF C25 C26 H22 109.441 1.50 -CUF C27 C26 H21 109.342 1.50 -CUF C27 C26 H22 109.342 1.50 -CUF H21 C26 H22 107.996 1.76 -CUF N3 C27 C26 111.067 1.50 -CUF N3 C27 H23 109.222 1.50 -CUF N3 C27 H24 109.222 1.50 -CUF C26 C27 H23 109.570 1.50 -CUF C26 C27 H24 109.570 1.50 -CUF H23 C27 H24 108.220 1.50 -CUF O4 C28 C29 108.514 3.00 -CUF O4 C28 H25 109.717 1.50 -CUF O4 C28 H26 109.717 1.50 -CUF C29 C28 H25 109.965 1.50 -CUF C29 C28 H26 109.965 1.50 -CUF H25 C28 H26 108.980 1.50 -CUF N4 C29 C28 113.769 2.82 -CUF N4 C29 H27 108.706 1.50 -CUF N4 C29 H28 108.706 1.50 -CUF C28 C29 H27 108.524 1.50 -CUF C28 C29 H28 108.524 1.50 -CUF H27 C29 H28 107.982 1.50 -CUF N4 C30 C31 111.067 1.50 -CUF N4 C30 H29 109.222 1.50 -CUF N4 C30 H30 109.222 1.50 -CUF C31 C30 H29 109.570 1.50 -CUF C31 C30 H30 109.570 1.50 -CUF H29 C30 H30 108.220 1.50 -CUF C30 C31 C32 111.106 1.50 -CUF C30 C31 H31 109.342 1.50 -CUF C30 C31 H32 109.342 1.50 -CUF C32 C31 H31 109.441 1.50 -CUF C32 C31 H32 109.441 1.50 -CUF H31 C31 H32 107.996 1.76 -CUF C31 C32 C33 110.188 1.50 -CUF C31 C32 H33 109.593 1.50 -CUF C31 C32 H34 109.593 1.50 -CUF C33 C32 H33 109.593 1.50 -CUF C33 C32 H34 109.593 1.50 -CUF H33 C32 H34 108.037 1.50 -CUF C32 C33 C34 111.106 1.50 -CUF C32 C33 H35 109.441 1.50 -CUF C32 C33 H36 109.441 1.50 -CUF C34 C33 H35 109.342 1.50 -CUF C34 C33 H36 109.342 1.50 -CUF H35 C33 H36 107.996 1.76 -CUF N4 C34 C33 111.067 1.50 -CUF N4 C34 H37 109.222 1.50 -CUF N4 C34 H38 109.222 1.50 -CUF C33 C34 H37 109.570 1.50 -CUF C33 C34 H38 109.570 1.50 -CUF H37 C34 H38 108.220 1.50 -CUF O1 CU1 N2 170.328 5.858 -CUF O1 CU1 N1 93.118 4.93 -CUF O1 CU1 O2 87.711 5.803 -CUF N2 CU1 N1 86.624 6.179 -CUF N2 CU1 O2 93.118 4.93 -CUF N1 CU1 O2 170.328 5.858 +CUF CU1 O2 C20 109.47 5.0 +CUF CU1 O1 C1 109.47 5.0 +CUF CU1 N1 C7 119.6310 5.0 +CUF CU1 N1 C8 119.6310 5.0 +CUF CU1 N2 C13 119.6310 5.0 +CUF CU1 N2 C14 119.6310 5.0 +CUF O1 C1 C2 121.286 2.94 +CUF O1 C1 C6 121.716 2.77 +CUF C2 C1 C6 116.997 1.50 +CUF C7 N1 C8 120.738 3.00 +CUF C1 C2 C3 120.238 1.50 +CUF C1 C2 H1 119.339 1.50 +CUF C3 C2 H1 120.423 1.50 +CUF C13 N2 C14 120.738 3.00 +CUF C2 C3 O3 119.398 3.00 +CUF C2 C3 C4 120.838 1.50 +CUF O3 C3 C4 119.763 3.00 +CUF C22 N3 C23 110.971 3.00 +CUF C22 N3 C27 110.971 3.00 +CUF C23 N3 C27 110.011 1.67 +CUF C3 O3 C21 117.516 1.50 +CUF C3 C4 C5 119.915 1.50 +CUF C3 C4 H2 120.019 1.50 +CUF C5 C4 H2 120.067 1.50 +CUF C29 N4 C30 110.971 3.00 +CUF C29 N4 C34 110.971 3.00 +CUF C30 N4 C34 110.011 1.67 +CUF C18 O4 C28 117.516 1.50 +CUF C4 C5 C6 122.393 1.50 +CUF C4 C5 H3 118.859 1.50 +CUF C6 C5 H3 118.748 1.50 +CUF C1 C6 C5 119.618 2.74 +CUF C1 C6 C7 120.210 3.00 +CUF C5 C6 C7 120.171 1.50 +CUF N1 C7 C6 121.984 1.50 +CUF N1 C7 H4 119.262 1.79 +CUF C6 C7 H4 118.753 1.73 +CUF N1 C8 C9 121.727 3.00 +CUF N1 C8 C13 119.008 3.00 +CUF C9 C8 C13 119.266 1.50 +CUF C8 C9 C10 119.235 1.50 +CUF C8 C9 H5 119.956 1.50 +CUF C10 C9 H5 120.810 1.50 +CUF F2 C10 C9 119.757 1.50 +CUF F2 C10 C11 118.743 1.50 +CUF C9 C10 C11 121.500 1.50 +CUF F1 C11 C10 118.743 1.50 +CUF F1 C11 C12 119.757 1.50 +CUF C10 C11 C12 121.500 1.50 +CUF C11 C12 C13 119.235 1.50 +CUF C11 C12 H6 120.810 1.50 +CUF C13 C12 H6 119.956 1.50 +CUF N2 C13 C8 119.008 3.00 +CUF N2 C13 C12 121.727 3.00 +CUF C8 C13 C12 119.266 1.50 +CUF N2 C14 C15 121.984 1.50 +CUF N2 C14 H7 119.262 1.79 +CUF C15 C14 H7 118.753 1.73 +CUF C14 C15 C16 120.171 1.50 +CUF C14 C15 C20 120.210 3.00 +CUF C16 C15 C20 119.618 2.74 +CUF C15 C16 C17 122.393 1.50 +CUF C15 C16 H8 118.748 1.50 +CUF C17 C16 H8 118.859 1.50 +CUF C16 C17 C18 119.915 1.50 +CUF C16 C17 H9 120.067 1.50 +CUF C18 C17 H9 120.019 1.50 +CUF O4 C18 C17 119.763 3.00 +CUF O4 C18 C19 119.398 3.00 +CUF C17 C18 C19 120.838 1.50 +CUF C18 C19 C20 120.238 1.50 +CUF C18 C19 H10 120.423 1.50 +CUF C20 C19 H10 119.339 1.50 +CUF O2 C20 C15 121.716 2.77 +CUF O2 C20 C19 121.286 2.94 +CUF C15 C20 C19 116.997 1.50 +CUF O3 C21 C22 108.514 3.00 +CUF O3 C21 H11 109.717 1.50 +CUF O3 C21 H12 109.717 1.50 +CUF C22 C21 H11 109.965 1.50 +CUF C22 C21 H12 109.965 1.50 +CUF H11 C21 H12 108.980 1.50 +CUF N3 C22 C21 113.769 2.82 +CUF N3 C22 H13 108.706 1.50 +CUF N3 C22 H14 108.706 1.50 +CUF C21 C22 H13 108.524 1.50 +CUF C21 C22 H14 108.524 1.50 +CUF H13 C22 H14 107.982 1.50 +CUF N3 C23 C24 111.067 1.50 +CUF N3 C23 H15 109.222 1.50 +CUF N3 C23 H16 109.222 1.50 +CUF C24 C23 H15 109.570 1.50 +CUF C24 C23 H16 109.570 1.50 +CUF H15 C23 H16 108.220 1.50 +CUF C23 C24 C25 111.106 1.50 +CUF C23 C24 H17 109.342 1.50 +CUF C23 C24 H18 109.342 1.50 +CUF C25 C24 H17 109.441 1.50 +CUF C25 C24 H18 109.441 1.50 +CUF H17 C24 H18 107.996 1.76 +CUF C24 C25 C26 110.188 1.50 +CUF C24 C25 H19 109.593 1.50 +CUF C24 C25 H20 109.593 1.50 +CUF C26 C25 H19 109.593 1.50 +CUF C26 C25 H20 109.593 1.50 +CUF H19 C25 H20 108.037 1.50 +CUF C25 C26 C27 111.106 1.50 +CUF C25 C26 H21 109.441 1.50 +CUF C25 C26 H22 109.441 1.50 +CUF C27 C26 H21 109.342 1.50 +CUF C27 C26 H22 109.342 1.50 +CUF H21 C26 H22 107.996 1.76 +CUF N3 C27 C26 111.067 1.50 +CUF N3 C27 H23 109.222 1.50 +CUF N3 C27 H24 109.222 1.50 +CUF C26 C27 H23 109.570 1.50 +CUF C26 C27 H24 109.570 1.50 +CUF H23 C27 H24 108.220 1.50 +CUF O4 C28 C29 108.514 3.00 +CUF O4 C28 H25 109.717 1.50 +CUF O4 C28 H26 109.717 1.50 +CUF C29 C28 H25 109.965 1.50 +CUF C29 C28 H26 109.965 1.50 +CUF H25 C28 H26 108.980 1.50 +CUF N4 C29 C28 113.769 2.82 +CUF N4 C29 H27 108.706 1.50 +CUF N4 C29 H28 108.706 1.50 +CUF C28 C29 H27 108.524 1.50 +CUF C28 C29 H28 108.524 1.50 +CUF H27 C29 H28 107.982 1.50 +CUF N4 C30 C31 111.067 1.50 +CUF N4 C30 H29 109.222 1.50 +CUF N4 C30 H30 109.222 1.50 +CUF C31 C30 H29 109.570 1.50 +CUF C31 C30 H30 109.570 1.50 +CUF H29 C30 H30 108.220 1.50 +CUF C30 C31 C32 111.106 1.50 +CUF C30 C31 H31 109.342 1.50 +CUF C30 C31 H32 109.342 1.50 +CUF C32 C31 H31 109.441 1.50 +CUF C32 C31 H32 109.441 1.50 +CUF H31 C31 H32 107.996 1.76 +CUF C31 C32 C33 110.188 1.50 +CUF C31 C32 H33 109.593 1.50 +CUF C31 C32 H34 109.593 1.50 +CUF C33 C32 H33 109.593 1.50 +CUF C33 C32 H34 109.593 1.50 +CUF H33 C32 H34 108.037 1.50 +CUF C32 C33 C34 111.106 1.50 +CUF C32 C33 H35 109.441 1.50 +CUF C32 C33 H36 109.441 1.50 +CUF C34 C33 H35 109.342 1.50 +CUF C34 C33 H36 109.342 1.50 +CUF H35 C33 H36 107.996 1.76 +CUF N4 C34 C33 111.067 1.50 +CUF N4 C34 H37 109.222 1.50 +CUF N4 C34 H38 109.222 1.50 +CUF C33 C34 H37 109.570 1.50 +CUF C33 C34 H38 109.570 1.50 +CUF H37 C34 H38 108.220 1.50 +CUF O1 CU1 N1 93.11 4.92 +CUF O1 CU1 O2 87.66 5.72 +CUF O1 CU1 N2 170.49 5.89 +CUF N1 CU1 O2 170.49 5.89 +CUF N1 CU1 N2 86.68 6.15 +CUF O2 CU1 N2 93.11 4.92 loop_ _chem_comp_tor.comp_id @@ -473,70 +476,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUF const_61 C2 C1 C6 C5 0.000 0.0 1 -CUF const_64 O1 C1 C6 C7 0.000 0.0 1 -CUF const_41 C6 C1 C2 C3 0.000 0.0 1 -CUF const_44 O1 C1 C2 H1 0.000 0.0 1 -CUF sp3_sp3_97 C22 C21 O3 C3 180.000 20.0 3 -CUF const_53 C3 C4 C5 C6 0.000 0.0 1 -CUF const_56 H2 C4 C5 H3 0.000 0.0 1 -CUF sp3_sp3_101 C28 C29 N4 C30 -60.000 10.0 3 -CUF sp3_sp3_44 C31 C30 N4 C29 180.000 10.0 3 -CUF sp3_sp3_107 C33 C34 N4 C29 -60.000 10.0 3 -CUF sp2_sp2_75 C17 C18 O4 C28 180.000 5.0 2 -CUF sp3_sp3_112 C29 C28 O4 C18 180.000 20.0 3 -CUF const_57 C4 C5 C6 C1 0.000 0.0 1 -CUF const_60 H3 C5 C6 C7 0.000 0.0 1 -CUF sp2_sp2_77 C1 C6 C7 N1 180.000 5.0 2 -CUF sp2_sp2_80 C5 C6 C7 H4 180.000 5.0 2 -CUF const_sp2_sp2_1 C13 C8 C9 C10 0.000 0.0 1 -CUF const_sp2_sp2_4 N1 C8 C9 H5 0.000 0.0 1 -CUF const_81 C12 C13 C8 C9 0.000 0.0 1 -CUF const_84 N2 C13 C8 N1 0.000 0.0 1 -CUF const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -CUF const_sp2_sp2_8 F2 C10 C9 H5 0.000 0.0 1 -CUF const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 -CUF const_12 F2 C10 C11 F1 0.000 0.0 1 -CUF const_13 C10 C11 C12 C13 0.000 0.0 1 -CUF const_16 F1 C11 C12 H6 0.000 0.0 1 -CUF const_17 C11 C12 C13 C8 0.000 0.0 1 -CUF const_20 H6 C12 C13 N2 0.000 0.0 1 -CUF sp2_sp2_85 N2 C14 C15 C16 180.000 5.0 2 -CUF sp2_sp2_88 H7 C14 C15 C20 180.000 5.0 2 -CUF const_21 C20 C15 C16 C17 0.000 0.0 1 -CUF const_24 C14 C15 C16 H8 0.000 0.0 1 -CUF const_89 C16 C15 C20 C19 0.000 0.0 1 -CUF const_92 C14 C15 C20 O2 0.000 0.0 1 -CUF const_25 C15 C16 C17 C18 0.000 0.0 1 -CUF const_28 H8 C16 C17 H9 0.000 0.0 1 -CUF const_29 C16 C17 C18 C19 0.000 0.0 1 -CUF const_32 H9 C17 C18 O4 0.000 0.0 1 -CUF const_33 C17 C18 C19 C20 0.000 0.0 1 -CUF const_36 O4 C18 C19 H10 0.000 0.0 1 -CUF const_37 C18 C19 C20 C15 0.000 0.0 1 -CUF const_40 H10 C19 C20 O2 0.000 0.0 1 -CUF sp2_sp2_65 C6 C7 N1 C8 180.000 5.0 2 -CUF sp2_sp2_67 C9 C8 N1 C7 180.000 5.0 2 -CUF sp3_sp3_115 O3 C21 C22 N3 180.000 10.0 3 -CUF sp3_sp3_7 N3 C23 C24 C25 -60.000 10.0 3 -CUF sp3_sp3_16 C23 C24 C25 C26 60.000 10.0 3 -CUF sp3_sp3_25 C24 C25 C26 C27 -60.000 10.0 3 -CUF sp3_sp3_34 C25 C26 C27 N3 60.000 10.0 3 -CUF sp3_sp3_124 O4 C28 C29 N4 180.000 10.0 3 -CUF sp3_sp3_49 N4 C30 C31 C32 -60.000 10.0 3 -CUF sp3_sp3_58 C30 C31 C32 C33 60.000 10.0 3 -CUF sp3_sp3_67 C31 C32 C33 C34 -60.000 10.0 3 -CUF sp3_sp3_76 C32 C33 C34 N4 60.000 10.0 3 -CUF const_45 C1 C2 C3 C4 0.000 0.0 1 -CUF const_48 H1 C2 C3 O3 0.000 0.0 1 -CUF sp2_sp2_69 C8 C13 N2 C14 180.000 5.0 2 -CUF sp2_sp2_71 C15 C14 N2 C13 180.000 5.0 2 -CUF sp2_sp2_73 C2 C3 O3 C21 180.000 5.0 2 -CUF const_49 C2 C3 C4 C5 0.000 0.0 1 -CUF const_52 O3 C3 C4 H2 0.000 0.0 1 -CUF sp3_sp3_86 C21 C22 N3 C23 -60.000 10.0 3 -CUF sp3_sp3_2 C24 C23 N3 C22 180.000 10.0 3 -CUF sp3_sp3_92 C26 C27 N3 C22 -60.000 10.0 3 +CUF const_0 O1 C1 C6 C7 0.000 0.0 1 +CUF const_1 O1 C1 C2 C3 180.000 0.0 1 +CUF sp2_sp3_1 C22 C21 O3 C3 180.000 20.0 3 +CUF const_2 C3 C4 C5 C6 0.000 0.0 1 +CUF sp3_sp3_1 C28 C29 N4 C30 -60.000 10.0 3 +CUF sp3_sp3_2 C31 C30 N4 C29 180.000 10.0 3 +CUF sp3_sp3_3 C33 C34 N4 C29 -60.000 10.0 3 +CUF sp2_sp2_1 C17 C18 O4 C28 180.000 5.0 2 +CUF sp2_sp3_2 C29 C28 O4 C18 180.000 20.0 3 +CUF const_3 C4 C5 C6 C7 180.000 0.0 1 +CUF sp2_sp2_2 C1 C6 C7 N1 180.000 5.0 2 +CUF const_4 N1 C8 C9 C10 180.000 0.0 1 +CUF const_5 N2 C13 C8 N1 0.000 0.0 1 +CUF const_6 F2 C10 C9 C8 180.000 0.0 1 +CUF const_7 F2 C10 C11 F1 0.000 0.0 1 +CUF const_8 F1 C11 C12 C13 180.000 0.0 1 +CUF const_9 C11 C12 C13 N2 180.000 0.0 1 +CUF sp2_sp2_3 N2 C14 C15 C16 180.000 5.0 2 +CUF const_10 C14 C15 C16 C17 180.000 0.0 1 +CUF const_11 C14 C15 C20 O2 0.000 0.0 1 +CUF const_12 C15 C16 C17 C18 0.000 0.0 1 +CUF const_13 C16 C17 C18 O4 180.000 0.0 1 +CUF const_14 O4 C18 C19 C20 180.000 0.0 1 +CUF const_15 C18 C19 C20 O2 180.000 0.0 1 +CUF sp2_sp2_4 C6 C7 N1 C8 180.000 5.0 2 +CUF sp2_sp2_5 C9 C8 N1 C7 180.000 5.0 2 +CUF sp3_sp3_4 O3 C21 C22 N3 180.000 10.0 3 +CUF sp3_sp3_5 N3 C23 C24 C25 -60.000 10.0 3 +CUF sp3_sp3_6 C23 C24 C25 C26 60.000 10.0 3 +CUF sp3_sp3_7 C24 C25 C26 C27 -60.000 10.0 3 +CUF sp3_sp3_8 C25 C26 C27 N3 60.000 10.0 3 +CUF sp3_sp3_9 O4 C28 C29 N4 180.000 10.0 3 +CUF sp3_sp3_10 N4 C30 C31 C32 -60.000 10.0 3 +CUF sp3_sp3_11 C30 C31 C32 C33 60.000 10.0 3 +CUF sp3_sp3_12 C31 C32 C33 C34 -60.000 10.0 3 +CUF sp3_sp3_13 C32 C33 C34 N4 60.000 10.0 3 +CUF const_16 C1 C2 C3 O3 180.000 0.0 1 +CUF sp2_sp2_6 C8 C13 N2 C14 180.000 5.0 2 +CUF sp2_sp2_7 C15 C14 N2 C13 180.000 5.0 2 +CUF sp2_sp2_8 C2 C3 O3 C21 180.000 5.0 2 +CUF const_17 O3 C3 C4 C5 180.000 0.0 1 +CUF sp3_sp3_14 C21 C22 N3 C23 -60.000 10.0 3 +CUF sp3_sp3_15 C24 C23 N3 C22 180.000 10.0 3 +CUF sp3_sp3_16 C26 C27 N3 C22 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -554,6 +537,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CUF plan-6 CU1 0.060 +CUF plan-6 N1 0.060 +CUF plan-6 C7 0.060 +CUF plan-6 C8 0.060 +CUF plan-7 CU1 0.060 +CUF plan-7 N2 0.060 +CUF plan-7 C13 0.060 +CUF plan-7 C14 0.060 CUF plan-1 C1 0.020 CUF plan-1 C2 0.020 CUF plan-1 C3 0.020 @@ -640,14 +631,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUF acedrg 290 "dictionary generator" -CUF acedrg_database 12 "data source" -CUF rdkit 2019.09.1 "Chemoinformatics tool" -CUF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUF servalcat 0.4.62 'optimization tool' +CUF acedrg 311 'dictionary generator' +CUF 'acedrg_database' 12 'data source' +CUF rdkit 2019.09.1 'Chemoinformatics tool' +CUF servalcat 0.4.93 'optimization tool' +CUF metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUK.cif b/c/CUK.cif index c3f5f9739e..b84c85d0a7 100644 --- a/c/CUK.cif +++ b/c/CUK.cif @@ -13,18 +13,19 @@ data_comp_CUK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUK S1 S S -2.00 -45.837 35.882 1.742 -CUK CU1 CU CU 0.00 -46.340 38.162 2.365 -CUK S2 S S -2.00 -47.709 38.069 4.354 -CUK CU2 CU CU 0.00 -44.573 36.867 0.234 -CUK CU3 CU CU 0.00 -43.945 36.416 2.773 -CUK CU4 CU CU 0.00 -47.189 36.060 3.517 +CUK S1 S1 S S -2.00 -45.842 35.854 1.751 +CUK CU1 CU1 CU CU 0.00 -46.335 38.142 2.354 +CUK S2 S2 S S -2.00 -47.709 38.072 4.340 +CUK CU2 CU2 CU CU 0.00 -44.575 36.866 0.235 +CUK CU3 CU3 CU CU 0.00 -43.948 36.406 2.769 +CUK CU4 CU4 CU CU 0.00 -47.196 36.054 3.522 loop_ _chem_comp_bond.comp_id @@ -35,7 +36,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUK CU2 S1 SING 2.2 0.06 2.2 0.06 +CUK CU2 S1 SING 2.22 0.08 2.22 0.08 CUK S1 CU1 SING 2.4 0.12 2.4 0.12 CUK S1 CU3 SING 2.22 0.08 2.22 0.08 CUK S1 CU4 SING 2.24 0.04 2.24 0.04 @@ -47,11 +48,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUK acedrg 302 'dictionary generator' +CUK acedrg 311 'dictionary generator' CUK 'acedrg_database' 12 'data source' CUK rdkit 2019.09.1 'Chemoinformatics tool' -CUK servalcat 0.4.92 'optimization tool' -CUK metalCoord 0.1.51 'metal coordination analysis' +CUK metalCoord 0.1.63 'metal coordination analysis' +CUK servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -60,5 +61,5 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUK S2 CU1 S1 105.002 7.691 -CUK S2 CU4 S1 122.874 9.229 +CUK S2 CU1 S1 105.0 7.69 +CUK S2 CU4 S1 122.87 9.23 diff --git a/c/CUL.cif b/c/CUL.cif index 1af5645877..01fd8ac502 100644 --- a/c/CUL.cif +++ b/c/CUL.cif @@ -13,15 +13,16 @@ data_comp_CUL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUL CU CU CU 0.00 6.509 22.135 18.653 -CUL CL1 CL CL -1.00 6.156 21.780 21.000 -CUL CL2 CL CL -1.00 6.862 22.490 16.306 +CUL CU CU CU CU 0.00 7.084 22.717 18.635 +CUL CL1 CL1 CL CL -1.00 7.106 22.050 20.626 +CUL CL2 CL2 CL CL -1.00 6.987 23.389 16.648 loop_ _chem_comp_bond.comp_id @@ -32,19 +33,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUL CU CL1 SING 2.4 0.1 2.4 0.1 -CUL CU CL2 SING 2.4 0.1 2.4 0.1 +CUL CU CL1 SING 2.1 0.01 2.1 0.01 +CUL CU CL2 SING 2.1 0.01 2.1 0.01 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUL acedrg 302 'dictionary generator' +CUL acedrg 311 'dictionary generator' CUL 'acedrg_database' 12 'data source' CUL rdkit 2019.09.1 'Chemoinformatics tool' -CUL servalcat 0.4.92 'optimization tool' -CUL metalCoord 0.1.51 'metal coordination analysis' +CUL metalCoord 0.1.63 'metal coordination analysis' +CUL servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -53,4 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUL CL2 CU CL1 180.0 5.0 +CUL CL1 CU CL2 177.97 1.86 diff --git a/c/CUM.cif b/c/CUM.cif index ee54fb8e65..f3164125a9 100644 --- a/c/CUM.cif +++ b/c/CUM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CUM CUM "CU(I)-S-MO(VI)(=O)OH CLUSTER" NON-POLYMER 4 3 . data_comp_CUM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,12 +20,12 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUM CU CU CU CU 2.00 99.237 141.916 146.291 -CUM MO MO MO MO 5.00 97.448 144.937 147.580 -CUM S S S S -2 98.375 143.800 145.719 -CUM OM2 OM2 O O -1 98.433 144.073 148.599 -CUM OM1 OM1 O O -2 98.616 146.109 147.445 -CUM HO2 HO2 H H 0 97.947 143.609 149.145 +CUM CU CU CU CU 2.00 99.337 141.868 146.257 +CUM MO MO MO MO 5.00 97.235 144.881 147.455 +CUM S S S S -2 98.676 143.938 145.671 +CUM OM2 OM2 O O -1 98.254 144.206 148.636 +CUM OM1 OM1 O O -1 98.170 146.301 147.459 +CUM HO2 HO2 H H 0 97.774 143.849 149.261 loop_ _chem_comp_tree.comp_id @@ -60,10 +59,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUM CU S SING n 2.15 0.01 2.15 0.01 -CUM S MO SING n 2.37 0.1 2.37 0.1 -CUM MO OM2 SING n 1.66 0.02 1.66 0.02 -CUM MO OM1 DOUB n 1.66 0.02 1.66 0.02 +CUM CU S SINGLE n 2.25 0.05 2.25 0.05 +CUM S MO SINGLE n 2.48 0.12 2.48 0.12 +CUM MO OM2 SINGLE n 1.7 0.02 1.7 0.02 +CUM MO OM1 SINGLE n 1.7 0.02 1.7 0.02 CUM OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ @@ -73,6 +72,7 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CUM CU S MO 109.47 5.0 CUM MO OM2 HO2 109.47 5.0 CUM S MO OM2 90.0 5.0 CUM S MO OM1 90.0 5.0 @@ -83,14 +83,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUM acedrg 289 "dictionary generator" -CUM acedrg_database 12 "data source" -CUM rdkit 2019.09.1 "Chemoinformatics tool" -CUM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUM servalcat 0.4.62 'optimization tool' +CUM acedrg 311 'dictionary generator' +CUM 'acedrg_database' 12 'data source' +CUM rdkit 2019.09.1 'Chemoinformatics tool' +CUM servalcat 0.4.93 'optimization tool' +CUM metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUN.cif b/c/CUN.cif index d018b1938c..18f503c338 100644 --- a/c/CUN.cif +++ b/c/CUN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CUN CUN "CU(I)-S-MO(IV)(=O)OH CLUSTER" NON-POLYMER 4 3 . data_comp_CUN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,12 +20,12 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUN CU CU CU CU 2.00 99.057 141.137 147.262 -CUN MO MO MO MO 5.00 96.747 143.922 147.968 -CUN S S S S -2 98.406 143.046 146.519 -CUN OM2 OM2 O O -1 97.253 142.893 149.169 -CUN OM1 OM1 O O -2 97.820 145.071 148.501 -CUN HO2 HO2 H H 0 96.563 142.552 149.566 +CUN CU CU CU CU 2.00 98.826 141.214 146.709 +CUN MO MO MO MO 5.00 96.889 144.168 148.035 +CUN S S S S -2 98.317 143.371 146.320 +CUN OM2 OM2 O O -1 97.744 143.291 149.155 +CUN OM1 OM1 O O -1 97.900 145.462 148.276 +CUN HO2 HO2 H H 0 97.193 142.879 149.681 loop_ _chem_comp_tree.comp_id @@ -60,10 +59,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUN CU S SING n 2.15 0.01 2.15 0.01 -CUN S MO SING n 2.37 0.1 2.37 0.1 -CUN MO OM2 SING n 1.66 0.02 1.66 0.02 -CUN MO OM1 DOUB n 1.66 0.02 1.66 0.02 +CUN CU S SINGLE n 2.25 0.05 2.25 0.05 +CUN S MO SINGLE n 2.37 0.1 2.37 0.1 +CUN MO OM2 SINGLE n 1.66 0.02 1.66 0.02 +CUN MO OM1 SINGLE n 1.66 0.02 1.66 0.02 CUN OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ @@ -73,24 +72,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +CUN CU S MO 109.47 5.0 CUN MO OM2 HO2 109.47 5.0 -CUN S MO OM1 90.0 5.0 CUN S MO OM2 90.0 5.0 -CUN OM1 MO OM2 90.0 5.0 +CUN S MO OM1 90.0 5.0 +CUN OM2 MO OM1 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUN acedrg 289 "dictionary generator" -CUN acedrg_database 12 "data source" -CUN rdkit 2019.09.1 "Chemoinformatics tool" -CUN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUN servalcat 0.4.62 'optimization tool' +CUN acedrg 311 'dictionary generator' +CUN 'acedrg_database' 12 'data source' +CUN rdkit 2019.09.1 'Chemoinformatics tool' +CUN servalcat 0.4.93 'optimization tool' +CUN metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUO.cif b/c/CUO.cif index b873ca1162..95996cef86 100644 --- a/c/CUO.cif +++ b/c/CUO.cif @@ -10,8 +10,6 @@ _chem_comp.desc_level CUO CUO "CU2-O2 CLUSTER" NON-POLYMER 2 2 . data_comp_CUO -_chem_comp.pdbx_type HETAIN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -22,10 +20,10 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUO CU1 CU1 CU CU 2.00 46.579 2.200 56.792 -CUO CU2 CU2 CU CU 2.00 45.407 2.260 60.137 -CUO O1 O1 O O -1 45.248 2.152 58.194 -CUO O2 O2 O O -1 46.516 2.810 58.627 +CUO CU1 CU1 CU CU 2.00 46.584 1.991 56.783 +CUO CU2 CU2 CU CU 2.00 45.383 2.144 60.146 +CUO O1 O1 O O -1 45.197 2.222 58.176 +CUO O2 O2 O O -1 46.515 2.715 58.624 loop_ _chem_comp_acedrg.comp_id @@ -44,10 +42,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUO CU1 O1 SING n 1.94 0.03 1.94 0.03 -CUO CU1 O2 SING n 2.1 0.15 2.1 0.15 -CUO CU2 O1 SING n 1.96 0.03 1.96 0.03 -CUO CU2 O2 SING n 1.96 0.03 1.96 0.03 +CUO CU1 O1 SINGLE n 1.98 0.2 1.98 0.2 +CUO CU1 O2 SINGLE n 1.98 0.2 1.98 0.2 +CUO CU2 O1 SINGLE n 1.98 0.2 1.98 0.2 +CUO CU2 O2 SINGLE n 1.98 0.2 1.98 0.2 CUO O1 O2 SINGLE n 1.477 0.0200 1.477 0.0200 loop_ @@ -55,18 +53,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUO acedrg 302 'dictionary generator' +CUO acedrg 311 'dictionary generator' CUO 'acedrg_database' 12 'data source' CUO rdkit 2019.09.1 'Chemoinformatics tool' -CUO servalcat 0.4.92 'optimization tool' -CUO metalCoord 0.1.51 'metal coordination analysis' - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -CUO O2 CU1 O1 84.02 8.077 -CUO O2 CU2 O1 84.531 7.726 +CUO servalcat 0.4.93 'optimization tool' +CUO metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUP.cif b/c/CUP.cif index 589cc2ecdf..5af92b5b1a 100644 --- a/c/CUP.cif +++ b/c/CUP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CUP CUP (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II) NON-POLYMER 33 20 . data_comp_CUP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUP CU1 CU1 CU CU 2.00 1.007 3.407 0.912 -CUP O3 O3 O O 0 -0.471 5.903 -1.654 -CUP C8 C8 C C 0 0.086 5.327 -0.692 -CUP O2 O2 O OC -1 0.844 4.332 -0.785 -CUP C9 C9 C CH1 0 -0.194 5.892 0.710 -CUP C10 C10 C CH2 0 0.773 7.056 1.020 -CUP C11 C11 C CR6 0 0.645 7.618 2.419 -CUP C16 C16 C CR16 0 -0.359 8.529 2.740 -CUP C15 C15 C CR16 0 -0.471 9.041 4.024 -CUP C14 C14 C CR16 0 0.416 8.659 5.001 -CUP C13 C13 C CR16 0 1.416 7.764 4.705 -CUP C12 C12 C CR16 0 1.534 7.247 3.424 -CUP N1 N1 N N 0 -0.066 4.826 1.706 -CUP C1 C1 C C1 0 -1.028 4.361 2.415 -CUP C2 C2 C CR6 0 -0.851 3.246 3.343 -CUP C7 C7 C CR6 0 0.366 2.533 3.429 -CUP O1 O1 O OC -1 1.372 2.798 2.714 -CUP C6 C6 C CR16 0 0.445 1.470 4.366 -CUP C5 C5 C CR16 0 -0.625 1.141 5.173 -CUP C4 C4 C CR16 0 -1.801 1.841 5.087 -CUP C3 C3 C CR16 0 -1.917 2.881 4.188 -CUP H9 H9 H H 0 -1.122 6.245 0.723 -CUP H101 H101 H H 0 0.615 7.778 0.377 -CUP H102 H102 H H 0 1.693 6.749 0.885 -CUP H16 H16 H H 0 -0.973 8.796 2.076 -CUP H15 H15 H H 0 -1.158 9.655 4.226 -CUP H14 H14 H H 0 0.338 9.010 5.874 -CUP H13 H13 H H 0 2.026 7.500 5.376 -CUP H12 H12 H H 0 2.224 6.632 3.230 -CUP H1 H1 H H 0 -1.885 4.769 2.364 -CUP H6 H6 H H 0 1.248 0.983 4.433 -CUP H5 H5 H H 0 -0.544 0.429 5.787 -CUP H4 H4 H H 0 -2.530 1.612 5.640 -CUP H3 H3 H H 0 -2.727 3.358 4.133 +CUP CU1 CU1 CU CU 2.00 1.013 3.325 0.768 +CUP O3 O3 O O 0 -0.438 5.968 -1.726 +CUP C8 C8 C C 0 0.080 5.336 -0.777 +CUP O2 O2 O OC -1 0.819 4.326 -0.896 +CUP C9 C9 C CH1 0 -0.223 5.840 0.643 +CUP C10 C10 C CH2 0 0.752 6.977 1.026 +CUP C11 C11 C CR6 0 0.568 7.510 2.430 +CUP C16 C16 C CR16 0 -0.430 8.436 2.724 +CUP C15 C15 C CR16 0 -0.595 8.917 4.013 +CUP C14 C14 C CR16 0 0.230 8.486 5.024 +CUP C13 C13 C CR16 0 1.221 7.573 4.755 +CUP C12 C12 C CR16 0 1.391 7.085 3.469 +CUP N1 N1 N N 1 -0.120 4.696 1.550 +CUP C1 C1 C C1 0 -0.941 4.426 2.497 +CUP C2 C2 C CR6 0 -0.763 3.285 3.393 +CUP C7 C7 C CR6 0 0.387 2.464 3.348 +CUP O1 O1 O OC -1 1.347 2.643 2.546 +CUP C6 C6 C CR16 0 0.469 1.387 4.267 +CUP C5 C5 C CR16 0 -0.539 1.139 5.178 +CUP C4 C4 C CR16 0 -1.651 1.939 5.217 +CUP C3 C3 C CR16 0 -1.764 3.002 4.344 +CUP H9 H9 H H 0 -1.151 6.193 0.661 +CUP H101 H101 H H 0 0.639 7.716 0.394 +CUP H102 H102 H H 0 1.671 6.653 0.927 +CUP H16 H16 H H 0 -1.002 8.737 2.036 +CUP H15 H15 H H 0 -1.276 9.545 4.196 +CUP H14 H14 H H 0 0.116 8.817 5.901 +CUP H13 H13 H H 0 1.788 7.276 5.448 +CUP H12 H12 H H 0 2.074 6.459 3.293 +CUP H1 H1 H H 0 -1.698 4.985 2.630 +CUP H6 H6 H H 0 1.228 0.831 4.249 +CUP H5 H5 H H 0 -0.459 0.413 5.776 +CUP H4 H4 H H 0 -2.337 1.766 5.841 +CUP H3 H3 H H 0 -2.532 3.546 4.373 loop_ _chem_comp_tree.comp_id @@ -149,9 +148,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUP O2 CU1 SING n 1.94 0.04 1.94 0.04 -CUP N1 CU1 SING n 1.98 0.04 1.98 0.04 -CUP CU1 O1 SING n 1.94 0.04 1.94 0.04 +CUP O2 CU1 SINGLE n 1.94 0.04 1.94 0.04 +CUP N1 CU1 SINGLE n 1.99 0.04 1.99 0.04 +CUP CU1 O1 SINGLE n 1.94 0.04 1.94 0.04 CUP O3 C8 DOUBLE n 1.252 0.0173 1.252 0.0173 CUP C8 C9 SINGLE n 1.536 0.0100 1.536 0.0100 CUP C8 O2 SINGLE n 1.252 0.0173 1.252 0.0173 @@ -194,66 +193,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUP CU1 O2 C8 109.47 5.0 -CUP CU1 O1 C7 109.47 5.0 -CUP O3 C8 C9 117.296 2.91 -CUP O3 C8 O2 125.408 1.50 -CUP C9 C8 O2 117.296 2.91 -CUP C8 C9 C10 110.223 3.00 -CUP C8 C9 N1 110.245 3.00 -CUP C8 C9 H9 108.587 1.64 -CUP C10 C9 N1 110.290 2.02 -CUP C10 C9 H9 108.762 1.75 -CUP N1 C9 H9 108.713 1.50 -CUP C9 C10 C11 112.072 2.60 -CUP C9 C10 H101 109.192 1.50 -CUP C9 C10 H102 109.192 1.50 -CUP C11 C10 H101 108.859 1.50 -CUP C11 C10 H102 108.859 1.50 -CUP H101 C10 H102 107.843 2.16 -CUP C10 C11 C12 120.965 1.50 -CUP C10 C11 C16 120.965 1.50 -CUP C12 C11 C16 118.071 1.50 -CUP C11 C16 C15 120.673 1.50 -CUP C11 C16 H16 119.564 1.50 -CUP C15 C16 H16 119.763 1.50 -CUP C16 C15 C14 120.297 1.50 -CUP C16 C15 H15 119.796 1.50 -CUP C14 C15 H15 119.907 1.50 -CUP C15 C14 C13 119.995 1.50 -CUP C15 C14 H14 120.000 1.50 -CUP C13 C14 H14 120.000 1.50 -CUP C14 C13 C12 120.297 1.50 -CUP C14 C13 H13 119.907 1.50 -CUP C12 C13 H13 119.796 1.50 -CUP C11 C12 C13 120.673 1.50 -CUP C11 C12 H12 119.564 1.50 -CUP C13 C12 H12 119.763 1.50 -CUP C9 N1 C1 116.889 3.00 -CUP N1 C1 C2 121.931 1.50 -CUP N1 C1 H1 119.211 1.50 -CUP C2 C1 H1 118.858 1.88 -CUP C1 C2 C3 120.353 1.50 -CUP C1 C2 C7 120.087 3.00 -CUP C3 C2 C7 119.568 2.74 -CUP C2 C7 O1 121.741 2.77 -CUP C2 C7 C6 116.947 1.50 -CUP O1 C7 C6 121.312 2.94 -CUP C7 C6 C5 121.008 1.50 -CUP C7 C6 H6 119.081 1.50 -CUP C5 C6 H6 119.911 1.50 -CUP C6 C5 C4 120.755 1.50 -CUP C6 C5 H5 119.428 1.50 -CUP C4 C5 H5 119.818 1.50 -CUP C5 C4 C3 120.298 1.50 -CUP C5 C4 H4 119.906 1.50 -CUP C3 C4 H4 119.796 1.50 -CUP C2 C3 C4 121.425 1.50 -CUP C2 C3 H3 119.072 1.50 -CUP C4 C3 H3 119.503 1.50 -CUP O2 CU1 N1 90.154 3.706 -CUP O2 CU1 O1 180.0 9.986 -CUP N1 CU1 O1 90.154 3.706 +CUP CU1 O2 C8 109.47 5.0 +CUP CU1 N1 C9 121.5555 5.0 +CUP CU1 N1 C1 121.5555 5.0 +CUP CU1 O1 C7 109.47 5.0 +CUP O3 C8 C9 117.296 2.91 +CUP O3 C8 O2 125.408 1.50 +CUP C9 C8 O2 117.296 2.91 +CUP C8 C9 C10 110.223 3.00 +CUP C8 C9 N1 110.245 3.00 +CUP C8 C9 H9 108.587 1.64 +CUP C10 C9 N1 110.290 2.02 +CUP C10 C9 H9 108.762 1.75 +CUP N1 C9 H9 108.713 1.50 +CUP C9 C10 C11 112.072 2.60 +CUP C9 C10 H101 109.192 1.50 +CUP C9 C10 H102 109.192 1.50 +CUP C11 C10 H101 108.859 1.50 +CUP C11 C10 H102 108.859 1.50 +CUP H101 C10 H102 107.843 2.16 +CUP C10 C11 C12 120.965 1.50 +CUP C10 C11 C16 120.965 1.50 +CUP C12 C11 C16 118.071 1.50 +CUP C11 C16 C15 120.673 1.50 +CUP C11 C16 H16 119.564 1.50 +CUP C15 C16 H16 119.763 1.50 +CUP C16 C15 C14 120.297 1.50 +CUP C16 C15 H15 119.796 1.50 +CUP C14 C15 H15 119.907 1.50 +CUP C15 C14 C13 119.995 1.50 +CUP C15 C14 H14 120.000 1.50 +CUP C13 C14 H14 120.000 1.50 +CUP C14 C13 C12 120.297 1.50 +CUP C14 C13 H13 119.907 1.50 +CUP C12 C13 H13 119.796 1.50 +CUP C11 C12 C13 120.673 1.50 +CUP C11 C12 H12 119.564 1.50 +CUP C13 C12 H12 119.763 1.50 +CUP C9 N1 C1 116.889 3.00 +CUP N1 C1 C2 121.931 1.50 +CUP N1 C1 H1 119.211 1.50 +CUP C2 C1 H1 118.858 1.88 +CUP C1 C2 C3 120.353 1.50 +CUP C1 C2 C7 120.087 3.00 +CUP C3 C2 C7 119.568 2.74 +CUP C2 C7 O1 121.741 2.77 +CUP C2 C7 C6 116.947 1.50 +CUP O1 C7 C6 121.312 2.94 +CUP C7 C6 C5 121.008 1.50 +CUP C7 C6 H6 119.081 1.50 +CUP C5 C6 H6 119.911 1.50 +CUP C6 C5 C4 120.755 1.50 +CUP C6 C5 H5 119.428 1.50 +CUP C4 C5 H5 119.818 1.50 +CUP C5 C4 C3 120.298 1.50 +CUP C5 C4 H4 119.906 1.50 +CUP C3 C4 H4 119.796 1.50 +CUP C2 C3 C4 121.425 1.50 +CUP C2 C3 H3 119.072 1.50 +CUP C4 C3 H3 119.503 1.50 +CUP O2 CU1 N1 90.15 3.7 +CUP O2 CU1 O1 180.0 9.86 +CUP N1 CU1 O1 90.15 3.7 loop_ _chem_comp_tor.comp_id @@ -265,37 +266,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUP sp2_sp2_45 C2 C1 N1 C9 180.000 5.0 2 -CUP sp2_sp2_47 N1 C1 C2 C3 180.000 5.0 2 -CUP sp2_sp2_50 H1 C1 C2 C7 180.000 5.0 2 -CUP const_51 C3 C2 C7 C6 0.000 0.0 1 -CUP const_54 C1 C2 C7 O1 0.000 0.0 1 -CUP const_21 C7 C2 C3 C4 0.000 0.0 1 -CUP const_24 C1 C2 C3 H3 0.000 0.0 1 -CUP const_37 C5 C6 C7 C2 0.000 0.0 1 -CUP const_40 H6 C6 C7 O1 0.000 0.0 1 -CUP const_33 C4 C5 C6 C7 0.000 0.0 1 -CUP const_36 H5 C5 C6 H6 0.000 0.0 1 -CUP const_29 C3 C4 C5 C6 0.000 0.0 1 -CUP const_32 H4 C4 C5 H5 0.000 0.0 1 -CUP const_25 C2 C3 C4 C5 0.000 0.0 1 -CUP const_28 H3 C3 C4 H4 0.000 0.0 1 -CUP sp2_sp3_1 O3 C8 C9 C10 0.000 20.0 6 -CUP sp2_sp3_7 C1 N1 C9 C8 0.000 20.0 6 -CUP sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 -CUP sp2_sp3_11 C12 C11 C10 C9 -90.000 20.0 6 -CUP const_sp2_sp2_1 C16 C11 C12 C13 0.000 0.0 1 -CUP const_sp2_sp2_4 C10 C11 C12 H12 0.000 0.0 1 -CUP const_41 C12 C11 C16 C15 0.000 0.0 1 -CUP const_44 C10 C11 C16 H16 0.000 0.0 1 -CUP const_17 C14 C15 C16 C11 0.000 0.0 1 -CUP const_20 H15 C15 C16 H16 0.000 0.0 1 -CUP const_13 C13 C14 C15 C16 0.000 0.0 1 -CUP const_16 H14 C14 C15 H15 0.000 0.0 1 -CUP const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -CUP const_12 H13 C13 C14 H14 0.000 0.0 1 -CUP const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -CUP const_sp2_sp2_8 H12 C12 C13 H13 0.000 0.0 1 +CUP sp2_sp2_1 C2 C1 N1 C9 180.000 5.0 2 +CUP sp2_sp2_2 N1 C1 C2 C3 180.000 5.0 2 +CUP const_0 C1 C2 C7 O1 0.000 0.0 1 +CUP const_1 C1 C2 C3 C4 180.000 0.0 1 +CUP const_2 C5 C6 C7 O1 180.000 0.0 1 +CUP const_3 C4 C5 C6 C7 0.000 0.0 1 +CUP const_4 C3 C4 C5 C6 0.000 0.0 1 +CUP const_5 C2 C3 C4 C5 0.000 0.0 1 +CUP sp2_sp3_1 O3 C8 C9 C10 0.000 20.0 6 +CUP sp2_sp3_2 C1 N1 C9 C8 0.000 20.0 6 +CUP sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 +CUP sp2_sp3_3 C12 C11 C10 C9 -90.000 20.0 6 +CUP const_6 C10 C11 C12 C13 180.000 0.0 1 +CUP const_7 C10 C11 C16 C15 180.000 0.0 1 +CUP const_8 C14 C15 C16 C11 0.000 0.0 1 +CUP const_9 C13 C14 C15 C16 0.000 0.0 1 +CUP const_10 C12 C13 C14 C15 0.000 0.0 1 +CUP const_11 C11 C12 C13 C14 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -312,6 +300,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CUP plan-5 CU1 0.060 +CUP plan-5 N1 0.060 +CUP plan-5 C9 0.060 +CUP plan-5 C1 0.060 CUP plan-1 C10 0.020 CUP plan-1 C11 0.020 CUP plan-1 C12 0.020 @@ -368,14 +360,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUP acedrg 290 "dictionary generator" -CUP acedrg_database 12 "data source" -CUP rdkit 2019.09.1 "Chemoinformatics tool" -CUP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUP servalcat 0.4.62 'optimization tool' +CUP acedrg 311 'dictionary generator' +CUP 'acedrg_database' 12 'data source' +CUP rdkit 2019.09.1 'Chemoinformatics tool' +CUP servalcat 0.4.93 'optimization tool' +CUP metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUS.cif b/c/CUS.cif index 28c0d09052..ca73ad7b83 100644 --- a/c/CUS.cif +++ b/c/CUS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CUS CUS (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II) NON-POLYMER 32 17 . data_comp_CUS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,39 +20,39 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUS CU1 CU1 CU CU 2.00 0.958 4.344 2.048 -CUS O2 O2 O OC -1 0.939 6.279 2.011 -CUS C8 C8 C C 0 0.469 6.746 3.075 -CUS O3 O3 O O 0 -0.086 7.863 3.198 -CUS C9 C9 C CH1 0 0.571 5.877 4.340 -CUS C10 C10 C CH2 0 1.808 6.292 5.169 -CUS C11 C11 C CH1 0 1.578 7.304 6.329 -CUS C16 C16 C CH3 0 1.804 6.666 7.717 -CUS C12 C12 C CH3 0 2.409 8.594 6.172 -CUS N1 N1 N N 0 0.662 4.463 3.977 -CUS C1 C1 C C1 0 -0.055 3.541 4.508 -CUS C2 C2 C CR6 0 0.032 2.140 4.105 -CUS C7 C7 C CR6 0 0.812 1.714 3.005 -CUS O1 O1 O OC -1 1.488 2.495 2.278 -CUS C6 C6 C CR16 0 0.834 0.326 2.706 -CUS C5 C5 C CR16 0 0.123 -0.585 3.462 -CUS C4 C4 C CR16 0 -0.627 -0.166 4.530 -CUS C3 C3 C CR16 0 -0.673 1.175 4.851 -CUS H9 H9 H H 0 -0.251 6.031 4.884 -CUS H101 H101 H H 0 2.488 6.656 4.559 -CUS H102 H102 H H 0 2.223 5.480 5.537 -CUS H11 H11 H H 0 0.628 7.588 6.307 -CUS H161 H161 H H 0 1.607 7.316 8.414 -CUS H162 H162 H H 0 2.730 6.377 7.799 -CUS H163 H163 H H 0 1.217 5.898 7.822 -CUS H121 H121 H H 0 2.192 9.019 5.324 -CUS H122 H122 H H 0 3.358 8.378 6.190 -CUS H123 H123 H H 0 2.204 9.209 6.898 -CUS H1 H1 H H 0 -0.648 3.763 5.218 -CUS H6 H6 H H 0 1.346 0.027 1.976 -CUS H5 H5 H H 0 0.155 -1.502 3.239 -CUS H4 H4 H H 0 -1.112 -0.791 5.043 -CUS H3 H3 H H 0 -1.191 1.457 5.586 +CUS CU1 CU1 CU CU 2.00 1.531 4.053 2.015 +CUS O2 O2 O OC -1 1.644 5.971 1.704 +CUS C8 C8 C C 0 1.080 6.648 2.599 +CUS O3 O3 O O 0 0.714 7.841 2.489 +CUS C9 C9 C CH1 0 0.807 5.957 3.946 +CUS C10 C10 C CH2 0 1.928 6.296 4.958 +CUS C11 C11 C CH1 0 1.548 7.211 6.159 +CUS C16 C16 C CH3 0 1.351 6.413 7.465 +CUS C12 C12 C CH3 0 2.544 8.370 6.361 +CUS N1 N1 N N 1 0.731 4.515 3.717 +CUS C1 C1 C C1 0 -0.057 3.729 4.353 +CUS C2 C2 C CR6 0 -0.118 2.291 4.099 +CUS C7 C7 C CR6 0 0.781 1.637 3.225 +CUS O1 O1 O OC -1 1.708 2.221 2.598 +CUS C6 C6 C CR16 0 0.640 0.235 3.057 +CUS C5 C5 C CR16 0 -0.342 -0.475 3.717 +CUS C4 C4 C CR16 0 -1.210 0.164 4.564 +CUS C3 C3 C CR16 0 -1.099 1.526 4.760 +CUS H9 H9 H H 0 -0.067 6.289 4.293 +CUS H101 H101 H H 0 2.676 6.709 4.473 +CUS H102 H102 H H 0 2.300 5.457 5.309 +CUS H11 H11 H H 0 0.674 7.637 5.958 +CUS H161 H161 H H 0 1.072 7.013 8.179 +CUS H162 H162 H H 0 2.187 5.982 7.715 +CUS H163 H163 H H 0 0.667 5.735 7.333 +CUS H121 H121 H H 0 2.593 8.903 5.549 +CUS H122 H122 H H 0 3.426 8.014 6.566 +CUS H123 H123 H H 0 2.247 8.936 7.095 +CUS H1 H1 H H 0 -0.629 4.087 5.023 +CUS H6 H6 H H 0 1.231 -0.214 2.478 +CUS H5 H5 H H 0 -0.414 -1.407 3.584 +CUS H4 H4 H H 0 -1.879 -0.325 5.013 +CUS H3 H3 H H 0 -1.701 1.959 5.339 loop_ _chem_comp_tree.comp_id @@ -145,9 +144,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUS O2 CU1 SING n 1.94 0.04 1.94 0.04 -CUS N1 CU1 SING n 1.99 0.04 1.99 0.04 -CUS CU1 O1 SING n 1.94 0.04 1.94 0.04 +CUS O2 CU1 SINGLE n 1.94 0.04 1.94 0.04 +CUS N1 CU1 SINGLE n 1.98 0.04 1.98 0.04 +CUS CU1 O1 SINGLE n 1.94 0.04 1.94 0.04 CUS O2 C8 SINGLE n 1.252 0.0173 1.252 0.0173 CUS C8 O3 DOUBLE n 1.252 0.0173 1.252 0.0173 CUS C8 C9 SINGLE n 1.536 0.0100 1.536 0.0100 @@ -188,66 +187,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUS CU1 O2 C8 109.47 5.0 -CUS CU1 O1 C7 109.47 5.0 -CUS O2 C8 O3 125.817 1.50 -CUS O2 C8 C9 117.091 1.84 -CUS O3 C8 C9 117.091 1.84 -CUS C8 C9 N1 110.245 3.00 -CUS C8 C9 C10 109.369 1.50 -CUS C8 C9 H9 108.587 1.64 -CUS N1 C9 C10 109.686 1.50 -CUS N1 C9 H9 109.552 1.50 -CUS C10 C9 H9 108.586 1.50 -CUS C9 C10 C11 115.386 1.50 -CUS C9 C10 H101 108.920 1.50 -CUS C9 C10 H102 108.920 1.50 -CUS C11 C10 H101 108.390 1.50 -CUS C11 C10 H102 108.390 1.50 -CUS H101 C10 H102 107.673 3.00 -CUS C10 C11 C16 110.898 3.00 -CUS C10 C11 C12 110.898 3.00 -CUS C10 C11 H11 108.090 1.50 -CUS C16 C11 C12 110.647 1.82 -CUS C16 C11 H11 107.962 1.81 -CUS C12 C11 H11 107.962 1.81 -CUS C11 C16 H161 109.527 1.50 -CUS C11 C16 H162 109.527 1.50 -CUS C11 C16 H163 109.527 1.50 -CUS H161 C16 H162 109.390 1.50 -CUS H161 C16 H163 109.390 1.50 -CUS H162 C16 H163 109.390 1.50 -CUS C11 C12 H121 109.527 1.50 -CUS C11 C12 H122 109.527 1.50 -CUS C11 C12 H123 109.527 1.50 -CUS H121 C12 H122 109.390 1.50 -CUS H121 C12 H123 109.390 1.50 -CUS H122 C12 H123 109.390 1.50 -CUS C9 N1 C1 116.889 3.00 -CUS N1 C1 C2 121.931 1.50 -CUS N1 C1 H1 119.211 1.50 -CUS C2 C1 H1 118.858 1.88 -CUS C1 C2 C3 120.353 1.50 -CUS C1 C2 C7 120.087 3.00 -CUS C3 C2 C7 119.568 2.74 -CUS C2 C7 O1 121.741 2.77 -CUS C2 C7 C6 116.947 1.50 -CUS O1 C7 C6 121.312 2.94 -CUS C7 C6 C5 121.008 1.50 -CUS C7 C6 H6 119.081 1.50 -CUS C5 C6 H6 119.911 1.50 -CUS C6 C5 C4 120.755 1.50 -CUS C6 C5 H5 119.428 1.50 -CUS C4 C5 H5 119.818 1.50 -CUS C5 C4 C3 120.298 1.50 -CUS C5 C4 H4 119.906 1.50 -CUS C3 C4 H4 119.796 1.50 -CUS C2 C3 C4 121.425 1.50 -CUS C2 C3 H3 119.072 1.50 -CUS C4 C3 H3 119.503 1.50 -CUS N1 CU1 O1 90.139 3.664 -CUS N1 CU1 O2 90.139 3.664 -CUS O1 CU1 O2 180.0 9.922 +CUS CU1 O2 C8 109.47 5.0 +CUS CU1 N1 C9 121.5555 5.0 +CUS CU1 N1 C1 121.5555 5.0 +CUS CU1 O1 C7 109.47 5.0 +CUS O2 C8 O3 125.817 1.50 +CUS O2 C8 C9 117.091 1.84 +CUS O3 C8 C9 117.091 1.84 +CUS C8 C9 N1 110.245 3.00 +CUS C8 C9 C10 109.369 1.50 +CUS C8 C9 H9 108.587 1.64 +CUS N1 C9 C10 109.686 1.50 +CUS N1 C9 H9 109.552 1.50 +CUS C10 C9 H9 108.586 1.50 +CUS C9 C10 C11 115.386 1.50 +CUS C9 C10 H101 108.920 1.50 +CUS C9 C10 H102 108.920 1.50 +CUS C11 C10 H101 108.390 1.50 +CUS C11 C10 H102 108.390 1.50 +CUS H101 C10 H102 107.673 3.00 +CUS C10 C11 C16 110.898 3.00 +CUS C10 C11 C12 110.898 3.00 +CUS C10 C11 H11 108.090 1.50 +CUS C16 C11 C12 110.647 1.82 +CUS C16 C11 H11 107.962 1.81 +CUS C12 C11 H11 107.962 1.81 +CUS C11 C16 H161 109.527 1.50 +CUS C11 C16 H162 109.527 1.50 +CUS C11 C16 H163 109.527 1.50 +CUS H161 C16 H162 109.390 1.50 +CUS H161 C16 H163 109.390 1.50 +CUS H162 C16 H163 109.390 1.50 +CUS C11 C12 H121 109.527 1.50 +CUS C11 C12 H122 109.527 1.50 +CUS C11 C12 H123 109.527 1.50 +CUS H121 C12 H122 109.390 1.50 +CUS H121 C12 H123 109.390 1.50 +CUS H122 C12 H123 109.390 1.50 +CUS C9 N1 C1 116.889 3.00 +CUS N1 C1 C2 121.931 1.50 +CUS N1 C1 H1 119.211 1.50 +CUS C2 C1 H1 118.858 1.88 +CUS C1 C2 C3 120.353 1.50 +CUS C1 C2 C7 120.087 3.00 +CUS C3 C2 C7 119.568 2.74 +CUS C2 C7 O1 121.741 2.77 +CUS C2 C7 C6 116.947 1.50 +CUS O1 C7 C6 121.312 2.94 +CUS C7 C6 C5 121.008 1.50 +CUS C7 C6 H6 119.081 1.50 +CUS C5 C6 H6 119.911 1.50 +CUS C6 C5 C4 120.755 1.50 +CUS C6 C5 H5 119.428 1.50 +CUS C4 C5 H5 119.818 1.50 +CUS C5 C4 C3 120.298 1.50 +CUS C5 C4 H4 119.906 1.50 +CUS C3 C4 H4 119.796 1.50 +CUS C2 C3 C4 121.425 1.50 +CUS C2 C3 H3 119.072 1.50 +CUS C4 C3 H3 119.503 1.50 +CUS N1 CU1 O1 90.14 3.71 +CUS N1 CU1 O2 90.14 3.71 +CUS O1 CU1 O2 180.0 9.93 loop_ _chem_comp_tor.comp_id @@ -259,27 +260,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CUS const_27 C3 C2 C7 C6 0.000 0.0 1 -CUS const_30 C1 C2 C7 O1 0.000 0.0 1 -CUS const_sp2_sp2_1 C7 C2 C3 C4 0.000 0.0 1 -CUS const_sp2_sp2_4 C1 C2 C3 H3 0.000 0.0 1 -CUS const_17 C5 C6 C7 C2 0.000 0.0 1 -CUS const_20 H6 C6 C7 O1 0.000 0.0 1 -CUS const_13 C4 C5 C6 C7 0.000 0.0 1 -CUS const_16 H5 C5 C6 H6 0.000 0.0 1 -CUS const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -CUS const_12 H4 C4 C5 H5 0.000 0.0 1 -CUS const_sp2_sp2_5 C2 C3 C4 C5 0.000 0.0 1 -CUS const_sp2_sp2_8 H3 C3 C4 H4 0.000 0.0 1 -CUS sp2_sp3_1 O2 C8 C9 N1 0.000 20.0 6 -CUS sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 -CUS sp2_sp3_7 C1 N1 C9 C8 0.000 20.0 6 -CUS sp3_sp3_11 C9 C10 C11 C16 -60.000 10.0 3 -CUS sp3_sp3_19 C10 C11 C16 H161 180.000 10.0 3 -CUS sp3_sp3_31 C10 C11 C12 H121 60.000 10.0 3 -CUS sp2_sp2_21 C2 C1 N1 C9 180.000 5.0 2 -CUS sp2_sp2_23 N1 C1 C2 C3 180.000 5.0 2 -CUS sp2_sp2_26 H1 C1 C2 C7 180.000 5.0 2 +CUS const_0 C1 C2 C7 O1 0.000 0.0 1 +CUS const_1 C1 C2 C3 C4 180.000 0.0 1 +CUS const_2 C5 C6 C7 O1 180.000 0.0 1 +CUS const_3 C4 C5 C6 C7 0.000 0.0 1 +CUS const_4 C3 C4 C5 C6 0.000 0.0 1 +CUS const_5 C2 C3 C4 C5 0.000 0.0 1 +CUS sp2_sp3_1 O2 C8 C9 N1 0.000 20.0 6 +CUS sp3_sp3_1 C11 C10 C9 C8 180.000 10.0 3 +CUS sp2_sp3_2 C1 N1 C9 C8 0.000 20.0 6 +CUS sp3_sp3_2 C9 C10 C11 C16 -60.000 10.0 3 +CUS sp3_sp3_3 C10 C11 C16 H161 180.000 10.0 3 +CUS sp3_sp3_4 C10 C11 C12 H121 60.000 10.0 3 +CUS sp2_sp2_1 C2 C1 N1 C9 180.000 5.0 2 +CUS sp2_sp2_2 N1 C1 C2 C3 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -297,26 +291,30 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -CUS plan-1 C1 0.020 -CUS plan-1 C2 0.020 -CUS plan-1 C3 0.020 -CUS plan-1 C4 0.020 -CUS plan-1 C5 0.020 -CUS plan-1 C6 0.020 -CUS plan-1 C7 0.020 -CUS plan-1 H3 0.020 -CUS plan-1 H4 0.020 -CUS plan-1 H5 0.020 -CUS plan-1 H6 0.020 -CUS plan-1 O1 0.020 -CUS plan-2 C8 0.020 -CUS plan-2 C9 0.020 -CUS plan-2 O2 0.020 -CUS plan-2 O3 0.020 -CUS plan-3 C1 0.020 -CUS plan-3 C2 0.020 -CUS plan-3 H1 0.020 -CUS plan-3 N1 0.020 +CUS plan-4 CU1 0.060 +CUS plan-4 N1 0.060 +CUS plan-4 C9 0.060 +CUS plan-4 C1 0.060 +CUS plan-1 C1 0.020 +CUS plan-1 C2 0.020 +CUS plan-1 C3 0.020 +CUS plan-1 C4 0.020 +CUS plan-1 C5 0.020 +CUS plan-1 C6 0.020 +CUS plan-1 C7 0.020 +CUS plan-1 H3 0.020 +CUS plan-1 H4 0.020 +CUS plan-1 H5 0.020 +CUS plan-1 H6 0.020 +CUS plan-1 O1 0.020 +CUS plan-2 C8 0.020 +CUS plan-2 C9 0.020 +CUS plan-2 O2 0.020 +CUS plan-2 O3 0.020 +CUS plan-3 C1 0.020 +CUS plan-3 C2 0.020 +CUS plan-3 H1 0.020 +CUS plan-3 N1 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -335,14 +333,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUS acedrg 290 "dictionary generator" -CUS acedrg_database 12 "data source" -CUS rdkit 2019.09.1 "Chemoinformatics tool" -CUS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CUS servalcat 0.4.62 'optimization tool' +CUS acedrg 311 'dictionary generator' +CUS 'acedrg_database' 12 'data source' +CUS rdkit 2019.09.1 'Chemoinformatics tool' +CUS servalcat 0.4.93 'optimization tool' +CUS metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CUV.cif b/c/CUV.cif index 6bcb998b74..2b42a00ee3 100644 --- a/c/CUV.cif +++ b/c/CUV.cif @@ -13,21 +13,22 @@ data_comp_CUV loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUV NI NI NI 0.00 21.755 1.512 10.959 -CUV S1 S S -2.00 26.317 0.916 7.664 -CUV S2 S S -2.00 23.027 1.177 5.940 -CUV S3 S S -2.00 23.769 -1.752 8.104 -CUV S4 S S -2.00 24.206 3.886 8.465 -CUV FE1 FE FE 0.00 22.583 2.435 7.789 -CUV FE2 FE FE 0.00 22.350 -0.401 9.365 -CUV FE3 FE FE 0.00 24.749 2.358 6.850 -CUV FE4 FE FE 0.00 24.654 -0.260 6.639 +CUV NI NI NI NI 0.00 21.755 1.512 10.959 +CUV S1 S1 S S -2.00 26.317 0.916 7.663 +CUV S2 S2 S S -2.00 23.027 1.177 5.940 +CUV S3 S3 S S -2.00 23.769 -1.752 8.104 +CUV S4 S4 S S -2.00 24.206 3.886 8.465 +CUV FE1 FE1 FE FE 0.00 22.583 2.435 7.789 +CUV FE2 FE2 FE FE 0.00 22.350 -0.401 9.365 +CUV FE3 FE3 FE FE 0.00 24.749 2.358 6.850 +CUV FE4 FE4 FE FE 0.00 24.654 -0.260 6.640 loop_ _chem_comp_bond.comp_id @@ -54,11 +55,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUV acedrg 302 'dictionary generator' +CUV acedrg 311 'dictionary generator' CUV 'acedrg_database' 12 'data source' CUV rdkit 2019.09.1 'Chemoinformatics tool' -CUV servalcat 0.4.92 'optimization tool' -CUV metalCoord 0.1.51 'metal coordination analysis' +CUV metalCoord 0.1.63 'metal coordination analysis' +CUV servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -67,10 +68,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CUV S4 FE1 S2 120.001 5.0 -CUV S4 FE3 S2 109.495 7.609 -CUV S4 FE3 S1 109.495 7.609 -CUV S2 FE3 S1 109.495 7.609 -CUV S1 FE4 S3 109.495 7.609 -CUV S1 FE4 S2 109.495 7.609 -CUV S3 FE4 S2 109.495 7.609 +CUV S4 FE1 S2 120.0 5.0 +CUV S4 FE3 S2 109.5 7.61 +CUV S4 FE3 S1 109.5 7.61 +CUV S2 FE3 S1 109.5 7.61 +CUV S1 FE4 S3 109.5 7.61 +CUV S1 FE4 S2 109.5 7.61 +CUV S3 FE4 S2 109.5 7.61 diff --git a/c/CUZ.cif b/c/CUZ.cif index 68d50a6491..7bcf753cc6 100644 --- a/c/CUZ.cif +++ b/c/CUZ.cif @@ -13,17 +13,18 @@ data_comp_CUZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CUZ CU1 CU CU 0.00 109.418 32.506 -6.662 -CUZ CU2 CU CU 0.00 111.991 34.649 -5.352 -CUZ CU3 CU CU 0.00 110.281 34.552 -7.977 -CUZ CU4 CU CU 0.00 108.310 34.095 -7.359 -CUZ S1 S S -2.00 109.838 34.654 -5.804 +CUZ CU1 CU1 CU CU 0.00 109.499 32.514 -6.629 +CUZ CU2 CU2 CU CU 0.00 112.062 34.391 -5.083 +CUZ CU3 CU3 CU CU 0.00 110.452 34.298 -8.030 +CUZ CU4 CU4 CU CU 0.00 108.255 33.985 -7.411 +CUZ S1 S1 S S -2.00 109.820 34.704 -5.783 loop_ _chem_comp_bond.comp_id @@ -34,18 +35,18 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CUZ CU1 S1 SING 2.35 0.09 2.35 0.09 -CUZ CU2 S1 SING 2.2 0.06 2.2 0.06 -CUZ CU3 S1 SING 2.22 0.08 2.22 0.08 -CUZ CU4 S1 SING 2.25 0.05 2.25 0.05 +CUZ CU1 S1 SING 2.37 0.2 2.37 0.2 +CUZ CU2 S1 SING 2.37 0.2 2.37 0.2 +CUZ CU3 S1 SING 2.37 0.2 2.37 0.2 +CUZ CU4 S1 SING 2.37 0.2 2.37 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CUZ acedrg 302 'dictionary generator' +CUZ acedrg 311 'dictionary generator' CUZ 'acedrg_database' 12 'data source' CUZ rdkit 2019.09.1 'Chemoinformatics tool' -CUZ servalcat 0.4.92 'optimization tool' -CUZ metalCoord 0.1.51 'metal coordination analysis' +CUZ metalCoord 0.1.63 'metal coordination analysis' +CUZ servalcat 0.4.93 'optimization tool' diff --git a/c/CV0.cif b/c/CV0.cif index 9eb558132c..b186bd9c53 100644 --- a/c/CV0.cif +++ b/c/CV0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CV0 CV0 "MESOPORPHYRIN IX CONTAINING Rh" NON-POLYMER 76 42 . data_comp_CV0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CV0 RH RH RH RH 2.00 -1.580 -1.055 13.968 -CV0 O1A O1A O OC -1 -5.269 -6.888 18.043 -CV0 CGA CGA C C 0 -4.072 -7.239 17.989 -CV0 O2A O2A O O 0 -3.656 -8.363 18.341 -CV0 CBA CBA C CH2 0 -3.055 -6.233 17.458 -CV0 CAA CAA C CH2 0 -2.969 -6.161 15.936 -CV0 C2A C2A C CR5 0 -2.115 -5.031 15.420 -CV0 C1A C1A C CR5 0 -2.541 -3.742 15.161 -CV0 CHA CHA C C1 0 -3.843 -3.218 15.286 -CV0 C3A C3A C CR5 0 -0.775 -5.080 15.143 -CV0 CMA CMA C CH3 0 0.109 -6.293 15.291 -CV0 C4A C4A C CR5 0 -0.402 -3.835 14.692 -CV0 CHB CHB C C1 0 0.876 -3.392 14.289 -CV0 C1B C1B C CR5 0 1.346 -2.101 13.968 -CV0 C2B C2B C CR5 0 2.646 -1.664 13.853 -CV0 CMB CMB C CH3 0 3.901 -2.484 14.017 -CV0 C3B C3B C CR5 0 2.606 -0.330 13.545 -CV0 CAB CAB C CH2 0 3.793 0.571 13.305 -CV0 CBB CBB C CH3 0 4.182 0.650 11.835 -CV0 NB NB N NRD5 -1 0.515 -1.050 13.755 -CV0 NA NA N NRD5 0 -1.489 -3.025 14.704 -CV0 ND ND N NRD5 -1 -3.676 -1.069 14.161 -CV0 C4D C4D C CR5 0 -4.406 -2.040 14.758 -CV0 C3D C3D C CR5 0 -5.739 -1.674 14.719 -CV0 CAD CAD C CH2 0 -6.895 -2.473 15.265 -CV0 CBD CBD C CH2 0 -7.470 -3.485 14.277 -CV0 CGD CGD C C 0 -8.673 -4.266 14.799 -CV0 O1D O1D O OC -1 -8.457 -5.285 15.487 -CV0 O2D O2D O O 0 -9.814 -3.846 14.510 -CV0 NC NC N NRD5 0 -1.661 0.923 13.250 -CV0 C1C C1C C CR5 0 -0.599 1.726 12.990 -CV0 CHC CHC C C1 0 0.735 1.309 13.190 -CV0 C4B C4B C CR5 0 1.274 0.039 13.486 -CV0 C2C C2C C CR5 0 -1.066 2.927 12.505 -CV0 CMC CMC C CH3 0 -0.250 4.119 12.074 -CV0 C3C C3C C CR5 0 -2.433 2.859 12.481 -CV0 CAC CAC C CH2 0 -3.378 3.942 12.024 -CV0 CBC CBC C CH3 0 -3.749 3.815 10.552 -CV0 C4C C4C C CR5 0 -2.790 1.603 12.938 -CV0 CHD CHD C C1 0 -4.088 1.076 13.101 -CV0 C1D C1D C CR5 0 -4.528 -0.098 13.747 -CV0 C2D C2D C CR5 0 -5.810 -0.460 14.089 -CV0 CMD CMD C CH3 0 -7.072 0.323 13.833 -CV0 H2 H2 H H 0 -3.286 -5.341 17.804 -CV0 H3 H3 H H 0 -2.167 -6.468 17.814 -CV0 H4 H4 H H 0 -2.627 -7.018 15.599 -CV0 H5 H5 H H 0 -3.879 -6.071 15.576 -CV0 H6 H6 H H 0 -4.451 -3.783 15.739 -CV0 H7 H7 H H 0 -0.158 -6.807 16.069 -CV0 H8 H8 H H 0 1.033 -6.021 15.403 -CV0 H9 H9 H H 0 0.032 -6.849 14.498 -CV0 H10 H10 H H 0 1.540 -4.065 14.282 -CV0 H11 H11 H H 0 3.699 -3.324 14.456 -CV0 H12 H12 H H 0 4.543 -1.999 14.560 -CV0 H13 H13 H H 0 4.288 -2.662 13.145 -CV0 H14 H14 H H 0 3.582 1.478 13.626 -CV0 H15 H15 H H 0 4.566 0.252 13.824 -CV0 H16 H16 H H 0 4.950 1.242 11.732 -CV0 H17 H17 H H 0 3.433 0.998 11.317 -CV0 H18 H18 H H 0 4.414 -0.240 11.511 -CV0 H19 H19 H H 0 -6.607 -2.953 16.072 -CV0 H20 H20 H H 0 -7.613 -1.868 15.549 -CV0 H21 H21 H H 0 -7.737 -3.010 13.457 -CV0 H22 H22 H H 0 -6.763 -4.125 14.032 -CV0 H24 H24 H H 0 1.383 1.985 13.059 -CV0 H25 H25 H H 0 0.670 4.021 12.361 -CV0 H26 H26 H H 0 -0.613 4.927 12.472 -CV0 H27 H27 H H 0 -0.277 4.198 11.107 -CV0 H28 H28 H H 0 -4.202 3.902 12.562 -CV0 H29 H29 H H 0 -2.974 4.826 12.177 -CV0 H30 H30 H H 0 -4.360 4.534 10.306 -CV0 H31 H31 H H 0 -4.182 2.955 10.397 -CV0 H32 H32 H H 0 -2.943 3.875 10.006 -CV0 H33 H33 H H 0 -4.779 1.632 12.774 -CV0 H34 H34 H H 0 -7.803 -0.281 13.628 -CV0 H35 H35 H H 0 -6.947 0.922 13.081 -CV0 H36 H36 H H 0 -7.297 0.843 14.622 +CV0 RH RH RH RH 2.00 -1.606 -1.073 13.957 +CV0 O1A O1A O OC -1 -5.026 -7.057 18.708 +CV0 CGA CGA C C 0 -3.782 -7.037 18.598 +CV0 O2A O2A O O 0 -3.029 -7.946 19.006 +CV0 CBA CBA C CH2 0 -3.142 -5.828 17.923 +CV0 CAA CAA C CH2 0 -2.854 -6.010 16.435 +CV0 C2A C2A C CR5 0 -2.033 -4.899 15.830 +CV0 C1A C1A C CR5 0 -2.520 -3.716 15.307 +CV0 CHA CHA C C1 0 -3.862 -3.301 15.221 +CV0 C3A C3A C CR5 0 -0.670 -4.866 15.709 +CV0 CMA CMA C CH3 0 0.276 -5.953 16.149 +CV0 C4A C4A C CR5 0 -0.340 -3.675 15.104 +CV0 CHB CHB C C1 0 0.943 -3.200 14.766 +CV0 C1B C1B C CR5 0 1.362 -1.997 14.162 +CV0 C2B C2B C CR5 0 2.645 -1.586 13.877 +CV0 CMB CMB C CH3 0 3.925 -2.338 14.143 +CV0 C3B C3B C CR5 0 2.560 -0.352 13.292 +CV0 CAB CAB C CH2 0 3.713 0.490 12.801 +CV0 CBB CBB C CH3 0 4.022 0.259 11.327 +CV0 NB NB N NRD5 -1 0.493 -1.032 13.762 +CV0 NA NA N NRD5 1 -1.477 -2.973 14.862 +CV0 ND ND N NRD5 -1 -3.706 -1.117 14.157 +CV0 C4D C4D C CR5 0 -4.432 -2.123 14.702 +CV0 C3D C3D C CR5 0 -5.771 -1.784 14.649 +CV0 CAD CAD C CH2 0 -6.923 -2.623 15.143 +CV0 CBD CBD C CH2 0 -7.449 -3.619 14.114 +CV0 CGD CGD C C 0 -8.788 -4.255 14.474 +CV0 O1D O1D O OC -1 -8.784 -5.215 15.274 +CV0 O2D O2D O O 0 -9.820 -3.785 13.951 +CV0 NC NC N NRD5 1 -1.734 0.829 13.054 +CV0 C1C C1C C CR5 0 -0.692 1.583 12.615 +CV0 CHC CHC C C1 0 0.648 1.154 12.698 +CV0 C4B C4B C CR5 0 1.219 -0.020 13.227 +CV0 C2C C2C C CR5 0 -1.184 2.762 12.101 +CV0 CMC CMC C CH3 0 -0.394 3.898 11.500 +CV0 C3C C3C C CR5 0 -2.545 2.733 12.232 +CV0 CAC CAC C CH2 0 -3.511 3.809 11.801 +CV0 CBC CBC C CH3 0 -4.046 3.590 10.392 +CV0 C4C C4C C CR5 0 -2.874 1.526 12.823 +CV0 CHD CHD C C1 0 -4.158 1.050 13.151 +CV0 C1D C1D C CR5 0 -4.573 -0.150 13.761 +CV0 C2D C2D C CR5 0 -5.855 -0.554 14.054 +CV0 CMD CMD C CH3 0 -7.130 0.208 13.792 +CV0 H2 H2 H H 0 -3.739 -5.053 18.037 +CV0 H3 H3 H H 0 -2.297 -5.621 18.386 +CV0 H4 H4 H H 0 -2.397 -6.870 16.306 +CV0 H5 H5 H H 0 -3.709 -6.081 15.957 +CV0 H6 H6 H H 0 -4.487 -3.917 15.573 +CV0 H7 H7 H H 0 -0.059 -6.382 16.953 +CV0 H8 H8 H H 0 1.149 -5.578 16.343 +CV0 H9 H9 H H 0 0.361 -6.615 15.444 +CV0 H10 H10 H H 0 1.644 -3.802 14.966 +CV0 H11 H11 H H 0 3.771 -3.053 14.778 +CV0 H12 H12 H H 0 4.591 -1.737 14.514 +CV0 H13 H13 H H 0 4.260 -2.714 13.313 +CV0 H14 H14 H H 0 3.500 1.442 12.934 +CV0 H15 H15 H H 0 4.519 0.296 13.331 +CV0 H16 H16 H H 0 4.770 0.825 11.059 +CV0 H17 H17 H H 0 3.239 0.481 10.791 +CV0 H18 H18 H H 0 4.257 -0.676 11.186 +CV0 H19 H19 H H 0 -6.645 -3.118 15.945 +CV0 H20 H20 H H 0 -7.662 -2.041 15.425 +CV0 H21 H21 H H 0 -7.542 -3.160 13.248 +CV0 H22 H22 H H 0 -6.783 -4.336 13.998 +CV0 H24 H24 H H 0 1.275 1.751 12.319 +CV0 H25 H25 H H 0 0.547 3.803 11.709 +CV0 H26 H26 H H 0 -0.706 4.743 11.860 +CV0 H27 H27 H H 0 -0.509 3.898 10.536 +CV0 H28 H28 H H 0 -4.270 3.834 12.428 +CV0 H29 H29 H H 0 -3.072 4.689 11.843 +CV0 H30 H30 H H 0 -4.664 4.307 10.162 +CV0 H31 H31 H H 0 -4.512 2.734 10.350 +CV0 H32 H32 H H 0 -3.304 3.586 9.759 +CV0 H33 H33 H H 0 -4.862 1.638 12.921 +CV0 H34 H34 H H 0 -7.847 -0.407 13.569 +CV0 H35 H35 H H 0 -7.006 0.818 13.049 +CV0 H36 H36 H H 0 -7.375 0.713 14.584 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CV0 NC RH SING n 2.11 0.02 2.11 0.02 -CV0 NB RH SING n 2.11 0.02 2.11 0.02 -CV0 RH ND SING n 2.11 0.02 2.11 0.02 -CV0 RH NA SING n 2.11 0.02 2.11 0.02 +CV0 NC RH SINGLE n 2.11 0.02 2.11 0.02 +CV0 NB RH SINGLE n 2.11 0.02 2.11 0.02 +CV0 RH ND SINGLE n 2.11 0.02 2.11 0.02 +CV0 RH NA SINGLE n 2.11 0.02 2.11 0.02 CV0 CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 CV0 C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 CV0 CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 @@ -282,154 +281,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CV0 CBA CGA O2A 117.968 3.00 -CV0 CBA CGA O1A 117.968 3.00 -CV0 O2A CGA O1A 124.063 1.82 -CV0 CAA CBA CGA 114.716 3.00 -CV0 CAA CBA H2 108.790 1.50 -CV0 CAA CBA H3 108.790 1.50 -CV0 CGA CBA H2 108.586 1.50 -CV0 CGA CBA H3 108.586 1.50 -CV0 H2 CBA H3 107.505 1.50 -CV0 C2A CAA CBA 113.932 3.00 -CV0 C2A CAA H4 109.001 1.50 -CV0 C2A CAA H5 109.001 1.50 -CV0 CBA CAA H4 108.631 1.50 -CV0 CBA CAA H5 108.631 1.50 -CV0 H4 CAA H5 107.419 2.31 -CV0 C1A C2A C3A 108.632 3.00 -CV0 C1A C2A CAA 125.377 3.00 -CV0 C3A C2A CAA 125.990 1.50 -CV0 NA C1A CHA 122.751 3.00 -CV0 NA C1A C2A 108.743 1.50 -CV0 CHA C1A C2A 128.506 3.00 -CV0 C4D CHA C1A 124.237 3.00 -CV0 C4D CHA H6 117.882 3.00 -CV0 C1A CHA H6 117.882 3.00 -CV0 C4A C3A C2A 108.632 3.00 -CV0 C4A C3A CMA 126.624 1.50 -CV0 C2A C3A CMA 124.744 3.00 -CV0 C3A CMA H7 109.572 1.50 -CV0 C3A CMA H8 109.572 1.50 -CV0 C3A CMA H9 109.572 1.50 -CV0 H7 CMA H8 109.322 1.87 -CV0 H7 CMA H9 109.322 1.87 -CV0 H8 CMA H9 109.322 1.87 -CV0 CHB C4A NA 122.751 3.00 -CV0 CHB C4A C3A 128.506 3.00 -CV0 NA C4A C3A 108.743 1.50 -CV0 C1B CHB C4A 124.237 3.00 -CV0 C1B CHB H10 117.882 3.00 -CV0 C4A CHB H10 117.882 3.00 -CV0 NB C1B C2B 108.743 1.50 -CV0 NB C1B CHB 122.751 3.00 -CV0 C2B C1B CHB 128.506 3.00 -CV0 C3B C2B C1B 108.632 3.00 -CV0 C3B C2B CMB 124.744 3.00 -CV0 C1B C2B CMB 126.624 1.50 -CV0 C2B CMB H11 109.572 1.50 -CV0 C2B CMB H12 109.572 1.50 -CV0 C2B CMB H13 109.572 1.50 -CV0 H11 CMB H12 109.322 1.87 -CV0 H11 CMB H13 109.322 1.87 -CV0 H12 CMB H13 109.322 1.87 -CV0 CAB C3B C4B 125.476 3.00 -CV0 CAB C3B C2B 125.891 1.50 -CV0 C4B C3B C2B 108.632 3.00 -CV0 CBB CAB C3B 112.705 1.50 -CV0 CBB CAB H14 108.996 1.50 -CV0 CBB CAB H15 108.996 1.50 -CV0 C3B CAB H14 109.068 1.50 -CV0 C3B CAB H15 109.068 1.50 -CV0 H14 CAB H15 107.849 1.50 -CV0 CAB CBB H16 109.532 1.50 -CV0 CAB CBB H17 109.532 1.50 -CV0 CAB CBB H18 109.532 1.50 -CV0 H16 CBB H17 109.323 2.47 -CV0 H16 CBB H18 109.323 2.47 -CV0 H17 CBB H18 109.323 2.47 -CV0 C4B NB C1B 105.249 3.00 -CV0 C4A NA C1A 105.249 3.00 -CV0 C1D ND C4D 105.249 3.00 -CV0 ND C4D C3D 108.743 1.50 -CV0 ND C4D CHA 122.751 3.00 -CV0 C3D C4D CHA 128.506 3.00 -CV0 C2D C3D C4D 108.632 3.00 -CV0 C2D C3D CAD 125.990 1.50 -CV0 C4D C3D CAD 125.377 3.00 -CV0 CBD CAD C3D 113.932 3.00 -CV0 CBD CAD H19 108.631 1.50 -CV0 CBD CAD H20 108.631 1.50 -CV0 C3D CAD H19 109.001 1.50 -CV0 C3D CAD H20 109.001 1.50 -CV0 H19 CAD H20 107.419 2.31 -CV0 CGD CBD CAD 114.716 3.00 -CV0 CGD CBD H21 108.586 1.50 -CV0 CGD CBD H22 108.586 1.50 -CV0 CAD CBD H21 108.790 1.50 -CV0 CAD CBD H22 108.790 1.50 -CV0 H21 CBD H22 107.505 1.50 -CV0 O2D CGD CBD 117.968 3.00 -CV0 O2D CGD O1D 124.063 1.82 -CV0 CBD CGD O1D 117.968 3.00 -CV0 C1C NC C4C 105.249 3.00 -CV0 C2C C1C CHC 128.506 3.00 -CV0 C2C C1C NC 108.743 1.50 -CV0 CHC C1C NC 122.751 3.00 -CV0 C1C CHC C4B 124.237 3.00 -CV0 C1C CHC H24 117.882 3.00 -CV0 C4B CHC H24 117.882 3.00 -CV0 CHC C4B C3B 128.506 3.00 -CV0 CHC C4B NB 122.751 3.00 -CV0 C3B C4B NB 108.743 1.50 -CV0 CMC C2C C3C 124.744 3.00 -CV0 CMC C2C C1C 126.624 1.50 -CV0 C3C C2C C1C 108.632 3.00 -CV0 C2C CMC H25 109.572 1.50 -CV0 C2C CMC H26 109.572 1.50 -CV0 C2C CMC H27 109.572 1.50 -CV0 H25 CMC H26 109.322 1.87 -CV0 H25 CMC H27 109.322 1.87 -CV0 H26 CMC H27 109.322 1.87 -CV0 CAC C3C C2C 125.891 1.50 -CV0 CAC C3C C4C 125.476 3.00 -CV0 C2C C3C C4C 108.632 3.00 -CV0 CBC CAC C3C 112.705 1.50 -CV0 CBC CAC H28 108.996 1.50 -CV0 CBC CAC H29 108.996 1.50 -CV0 C3C CAC H28 109.068 1.50 -CV0 C3C CAC H29 109.068 1.50 -CV0 H28 CAC H29 107.849 1.50 -CV0 CAC CBC H30 109.532 1.50 -CV0 CAC CBC H31 109.532 1.50 -CV0 CAC CBC H32 109.532 1.50 -CV0 H30 CBC H31 109.323 2.47 -CV0 H30 CBC H32 109.323 2.47 -CV0 H31 CBC H32 109.323 2.47 -CV0 C3C C4C NC 108.743 1.50 -CV0 C3C C4C CHD 128.506 3.00 -CV0 NC C4C CHD 122.751 3.00 -CV0 C4C CHD C1D 124.237 3.00 -CV0 C4C CHD H33 117.882 3.00 -CV0 C1D CHD H33 117.882 3.00 -CV0 CHD C1D C2D 128.506 3.00 -CV0 CHD C1D ND 122.751 3.00 -CV0 C2D C1D ND 108.743 1.50 -CV0 C1D C2D CMD 126.624 1.50 -CV0 C1D C2D C3D 108.632 3.00 -CV0 CMD C2D C3D 124.744 3.00 -CV0 C2D CMD H34 109.572 1.50 -CV0 C2D CMD H35 109.572 1.50 -CV0 C2D CMD H36 109.572 1.50 -CV0 H34 CMD H35 109.322 1.87 -CV0 H34 CMD H36 109.322 1.87 -CV0 H35 CMD H36 109.322 1.87 -CV0 ND RH NB 180.0 5.0 -CV0 ND RH NA 90.0 5.0 -CV0 ND RH NC 90.0 5.0 -CV0 NB RH NA 90.0 5.0 -CV0 NB RH NC 90.0 5.0 -CV0 NA RH NC 180.0 5.0 +CV0 RH NC C1C 127.3755 5.0 +CV0 RH NC C4C 127.3755 5.0 +CV0 RH NB C4B 127.3755 5.0 +CV0 RH NB C1B 127.3755 5.0 +CV0 RH ND C1D 127.3755 5.0 +CV0 RH ND C4D 127.3755 5.0 +CV0 RH NA C4A 127.3755 5.0 +CV0 RH NA C1A 127.3755 5.0 +CV0 CBA CGA O2A 117.968 3.00 +CV0 CBA CGA O1A 117.968 3.00 +CV0 O2A CGA O1A 124.063 1.82 +CV0 CAA CBA CGA 114.716 3.00 +CV0 CAA CBA H2 108.790 1.50 +CV0 CAA CBA H3 108.790 1.50 +CV0 CGA CBA H2 108.586 1.50 +CV0 CGA CBA H3 108.586 1.50 +CV0 H2 CBA H3 107.505 1.50 +CV0 C2A CAA CBA 113.932 3.00 +CV0 C2A CAA H4 109.001 1.50 +CV0 C2A CAA H5 109.001 1.50 +CV0 CBA CAA H4 108.631 1.50 +CV0 CBA CAA H5 108.631 1.50 +CV0 H4 CAA H5 107.419 2.31 +CV0 C1A C2A C3A 108.632 3.00 +CV0 C1A C2A CAA 125.377 3.00 +CV0 C3A C2A CAA 125.990 1.50 +CV0 NA C1A CHA 122.751 3.00 +CV0 NA C1A C2A 108.743 1.50 +CV0 CHA C1A C2A 128.506 3.00 +CV0 C4D CHA C1A 124.237 3.00 +CV0 C4D CHA H6 117.882 3.00 +CV0 C1A CHA H6 117.882 3.00 +CV0 C4A C3A C2A 108.632 3.00 +CV0 C4A C3A CMA 126.624 1.50 +CV0 C2A C3A CMA 124.744 3.00 +CV0 C3A CMA H7 109.572 1.50 +CV0 C3A CMA H8 109.572 1.50 +CV0 C3A CMA H9 109.572 1.50 +CV0 H7 CMA H8 109.322 1.87 +CV0 H7 CMA H9 109.322 1.87 +CV0 H8 CMA H9 109.322 1.87 +CV0 CHB C4A NA 122.751 3.00 +CV0 CHB C4A C3A 128.506 3.00 +CV0 NA C4A C3A 108.743 1.50 +CV0 C1B CHB C4A 124.237 3.00 +CV0 C1B CHB H10 117.882 3.00 +CV0 C4A CHB H10 117.882 3.00 +CV0 NB C1B C2B 108.743 1.50 +CV0 NB C1B CHB 122.751 3.00 +CV0 C2B C1B CHB 128.506 3.00 +CV0 C3B C2B C1B 108.632 3.00 +CV0 C3B C2B CMB 124.744 3.00 +CV0 C1B C2B CMB 126.624 1.50 +CV0 C2B CMB H11 109.572 1.50 +CV0 C2B CMB H12 109.572 1.50 +CV0 C2B CMB H13 109.572 1.50 +CV0 H11 CMB H12 109.322 1.87 +CV0 H11 CMB H13 109.322 1.87 +CV0 H12 CMB H13 109.322 1.87 +CV0 CAB C3B C4B 125.476 3.00 +CV0 CAB C3B C2B 125.891 1.50 +CV0 C4B C3B C2B 108.632 3.00 +CV0 CBB CAB C3B 112.705 1.50 +CV0 CBB CAB H14 108.996 1.50 +CV0 CBB CAB H15 108.996 1.50 +CV0 C3B CAB H14 109.068 1.50 +CV0 C3B CAB H15 109.068 1.50 +CV0 H14 CAB H15 107.849 1.50 +CV0 CAB CBB H16 109.532 1.50 +CV0 CAB CBB H17 109.532 1.50 +CV0 CAB CBB H18 109.532 1.50 +CV0 H16 CBB H17 109.323 2.47 +CV0 H16 CBB H18 109.323 2.47 +CV0 H17 CBB H18 109.323 2.47 +CV0 C4B NB C1B 105.249 3.00 +CV0 C4A NA C1A 105.249 3.00 +CV0 C1D ND C4D 105.249 3.00 +CV0 ND C4D C3D 108.743 1.50 +CV0 ND C4D CHA 122.751 3.00 +CV0 C3D C4D CHA 128.506 3.00 +CV0 C2D C3D C4D 108.632 3.00 +CV0 C2D C3D CAD 125.990 1.50 +CV0 C4D C3D CAD 125.377 3.00 +CV0 CBD CAD C3D 113.932 3.00 +CV0 CBD CAD H19 108.631 1.50 +CV0 CBD CAD H20 108.631 1.50 +CV0 C3D CAD H19 109.001 1.50 +CV0 C3D CAD H20 109.001 1.50 +CV0 H19 CAD H20 107.419 2.31 +CV0 CGD CBD CAD 114.716 3.00 +CV0 CGD CBD H21 108.586 1.50 +CV0 CGD CBD H22 108.586 1.50 +CV0 CAD CBD H21 108.790 1.50 +CV0 CAD CBD H22 108.790 1.50 +CV0 H21 CBD H22 107.505 1.50 +CV0 O2D CGD CBD 117.968 3.00 +CV0 O2D CGD O1D 124.063 1.82 +CV0 CBD CGD O1D 117.968 3.00 +CV0 C1C NC C4C 105.249 3.00 +CV0 C2C C1C CHC 128.506 3.00 +CV0 C2C C1C NC 108.743 1.50 +CV0 CHC C1C NC 122.751 3.00 +CV0 C1C CHC C4B 124.237 3.00 +CV0 C1C CHC H24 117.882 3.00 +CV0 C4B CHC H24 117.882 3.00 +CV0 CHC C4B C3B 128.506 3.00 +CV0 CHC C4B NB 122.751 3.00 +CV0 C3B C4B NB 108.743 1.50 +CV0 CMC C2C C3C 124.744 3.00 +CV0 CMC C2C C1C 126.624 1.50 +CV0 C3C C2C C1C 108.632 3.00 +CV0 C2C CMC H25 109.572 1.50 +CV0 C2C CMC H26 109.572 1.50 +CV0 C2C CMC H27 109.572 1.50 +CV0 H25 CMC H26 109.322 1.87 +CV0 H25 CMC H27 109.322 1.87 +CV0 H26 CMC H27 109.322 1.87 +CV0 CAC C3C C2C 125.891 1.50 +CV0 CAC C3C C4C 125.476 3.00 +CV0 C2C C3C C4C 108.632 3.00 +CV0 CBC CAC C3C 112.705 1.50 +CV0 CBC CAC H28 108.996 1.50 +CV0 CBC CAC H29 108.996 1.50 +CV0 C3C CAC H28 109.068 1.50 +CV0 C3C CAC H29 109.068 1.50 +CV0 H28 CAC H29 107.849 1.50 +CV0 CAC CBC H30 109.532 1.50 +CV0 CAC CBC H31 109.532 1.50 +CV0 CAC CBC H32 109.532 1.50 +CV0 H30 CBC H31 109.323 2.47 +CV0 H30 CBC H32 109.323 2.47 +CV0 H31 CBC H32 109.323 2.47 +CV0 C3C C4C NC 108.743 1.50 +CV0 C3C C4C CHD 128.506 3.00 +CV0 NC C4C CHD 122.751 3.00 +CV0 C4C CHD C1D 124.237 3.00 +CV0 C4C CHD H33 117.882 3.00 +CV0 C1D CHD H33 117.882 3.00 +CV0 CHD C1D C2D 128.506 3.00 +CV0 CHD C1D ND 122.751 3.00 +CV0 C2D C1D ND 108.743 1.50 +CV0 C1D C2D CMD 126.624 1.50 +CV0 C1D C2D C3D 108.632 3.00 +CV0 CMD C2D C3D 124.744 3.00 +CV0 C2D CMD H34 109.572 1.50 +CV0 C2D CMD H35 109.572 1.50 +CV0 C2D CMD H36 109.572 1.50 +CV0 H34 CMD H35 109.322 1.87 +CV0 H34 CMD H36 109.322 1.87 +CV0 H35 CMD H36 109.322 1.87 +CV0 ND RH NB 180.0 5.0 +CV0 ND RH NA 90.0 5.0 +CV0 ND RH NC 90.0 5.0 +CV0 NB RH NA 90.0 5.0 +CV0 NB RH NC 90.0 5.0 +CV0 NA RH NC 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -441,74 +448,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CV0 sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 -CV0 sp2_sp2_88 NA C4A CHB H10 180.000 5.0 2 -CV0 const_sp2_sp2_7 C3A C4A NA C1A 0.000 0.0 1 -CV0 sp2_sp2_75 C2B C1B CHB C4A 180.000 5.0 2 -CV0 sp2_sp2_78 NB C1B CHB H10 180.000 5.0 2 -CV0 const_71 NB C1B C2B C3B 0.000 0.0 1 -CV0 const_74 CHB C1B C2B CMB 0.000 0.0 1 -CV0 const_13 C2B C1B NB C4B 0.000 0.0 1 -CV0 sp2_sp3_19 C3B C2B CMB H11 150.000 20.0 6 -CV0 const_21 C1B C2B C3B C4B 0.000 0.0 1 -CV0 const_24 CMB C2B C3B CAB 0.000 0.0 1 -CV0 sp2_sp3_14 C4B C3B CAB CBB -90.000 20.0 6 -CV0 const_17 C2B C3B C4B NB 0.000 0.0 1 -CV0 const_20 CAB C3B C4B CHC 0.000 0.0 1 -CV0 sp3_sp3_10 C3B CAB CBB H16 180.000 10.0 3 -CV0 const_15 C3B C4B NB C1B 0.000 0.0 1 -CV0 sp2_sp3_56 O2A CGA CBA CAA 120.000 20.0 6 -CV0 const_79 C3D C4D ND C1D 0.000 0.0 1 -CV0 const_39 C2D C1D ND C4D 0.000 0.0 1 -CV0 const_49 C2D C3D C4D ND 0.000 0.0 1 -CV0 const_52 CAD C3D C4D CHA 0.000 0.0 1 -CV0 sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -CV0 const_45 C1D C2D C3D C4D 0.000 0.0 1 -CV0 const_48 CMD C2D C3D CAD 0.000 0.0 1 -CV0 sp3_sp3_19 C3D CAD CBD CGD 180.000 10.0 3 -CV0 sp2_sp3_32 O2D CGD CBD CAD 120.000 20.0 6 -CV0 const_25 C2C C1C NC C4C 0.000 0.0 1 -CV0 const_61 C3C C4C NC C1C 0.000 0.0 1 -CV0 sp2_sp2_53 C2C C1C CHC C4B 180.000 5.0 2 -CV0 sp2_sp2_56 NC C1C CHC H24 180.000 5.0 2 -CV0 const_27 NC C1C C2C C3C 0.000 0.0 1 -CV0 const_30 CHC C1C C2C CMC 0.000 0.0 1 -CV0 sp2_sp2_57 C3B C4B CHC C1C 180.000 5.0 2 -CV0 sp2_sp2_60 NB C4B CHC H24 180.000 5.0 2 -CV0 sp2_sp3_1 C3C C2C CMC H25 150.000 20.0 6 -CV0 const_31 C1C C2C C3C C4C 0.000 0.0 1 -CV0 const_34 CMC C2C C3C CAC 0.000 0.0 1 -CV0 sp2_sp3_8 C2C C3C CAC CBC -90.000 20.0 6 -CV0 const_35 C2C C3C C4C NC 0.000 0.0 1 -CV0 const_38 CAC C3C C4C CHD 0.000 0.0 1 -CV0 sp3_sp3_1 C3C CAC CBC H30 180.000 10.0 3 -CV0 sp2_sp2_63 C3C C4C CHD C1D 180.000 5.0 2 -CV0 sp2_sp2_66 NC C4C CHD H33 180.000 5.0 2 -CV0 sp2_sp2_67 C2D C1D CHD C4C 180.000 5.0 2 -CV0 sp2_sp2_70 ND C1D CHD H33 180.000 5.0 2 -CV0 const_41 ND C1D C2D C3D 0.000 0.0 1 -CV0 const_44 CHD C1D C2D CMD 0.000 0.0 1 -CV0 sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 -CV0 sp2_sp3_25 C1D C2D CMD H34 150.000 20.0 6 -CV0 sp2_sp3_50 C1A C2A CAA CBA -90.000 20.0 6 -CV0 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -CV0 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -CV0 const_93 C1A C2A C3A C4A 0.000 0.0 1 -CV0 const_96 CAA C2A C3A CMA 0.000 0.0 1 -CV0 const_sp2_sp2_5 C2A C1A NA C4A 0.000 0.0 1 -CV0 sp2_sp2_89 C2A C1A CHA C4D 180.000 5.0 2 -CV0 sp2_sp2_92 NA C1A CHA H6 180.000 5.0 2 -CV0 sp2_sp2_81 C3D C4D CHA C1A 180.000 5.0 2 -CV0 sp2_sp2_84 ND C4D CHA H6 180.000 5.0 2 -CV0 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -CV0 const_12 CMA C3A C4A CHB 0.000 0.0 1 -CV0 sp2_sp3_43 C4A C3A CMA H7 150.000 20.0 6 +CV0 sp2_sp2_1 NA C4A CHB C1B 0.000 5.0 2 +CV0 const_0 CHB C4A NA C1A 180.000 0.0 1 +CV0 sp2_sp2_2 NB C1B CHB C4A 0.000 5.0 2 +CV0 const_1 CHB C1B C2B CMB 0.000 0.0 1 +CV0 const_2 CHB C1B NB C4B 180.000 0.0 1 +CV0 sp2_sp3_1 C3B C2B CMB H11 150.000 20.0 6 +CV0 const_3 CMB C2B C3B CAB 0.000 0.0 1 +CV0 sp2_sp3_2 C4B C3B CAB CBB -90.000 20.0 6 +CV0 const_4 CAB C3B C4B CHC 0.000 0.0 1 +CV0 sp3_sp3_1 C3B CAB CBB H16 180.000 10.0 3 +CV0 const_5 CHC C4B NB C1B 180.000 0.0 1 +CV0 sp2_sp3_3 O2A CGA CBA CAA 120.000 20.0 6 +CV0 const_6 CHA C4D ND C1D 180.000 0.0 1 +CV0 const_7 CHD C1D ND C4D 180.000 0.0 1 +CV0 const_8 CAD C3D C4D CHA 0.000 0.0 1 +CV0 sp2_sp3_4 C2D C3D CAD CBD -90.000 20.0 6 +CV0 const_9 CMD C2D C3D CAD 0.000 0.0 1 +CV0 sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +CV0 sp2_sp3_5 O2D CGD CBD CAD 120.000 20.0 6 +CV0 const_10 CHC C1C NC C4C 180.000 0.0 1 +CV0 const_11 CHD C4C NC C1C 180.000 0.0 1 +CV0 sp2_sp2_3 C2C C1C CHC C4B 180.000 5.0 2 +CV0 const_12 CHC C1C C2C CMC 0.000 0.0 1 +CV0 sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +CV0 sp2_sp3_6 C3C C2C CMC H25 150.000 20.0 6 +CV0 const_13 CMC C2C C3C CAC 0.000 0.0 1 +CV0 sp2_sp3_7 C2C C3C CAC CBC -90.000 20.0 6 +CV0 const_14 CAC C3C C4C CHD 0.000 0.0 1 +CV0 sp3_sp3_3 C3C CAC CBC H30 180.000 10.0 3 +CV0 sp2_sp2_5 C3C C4C CHD C1D 180.000 5.0 2 +CV0 sp2_sp2_6 C2D C1D CHD C4C 180.000 5.0 2 +CV0 const_15 CHD C1D C2D CMD 0.000 0.0 1 +CV0 sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 +CV0 sp2_sp3_8 C1D C2D CMD H34 150.000 20.0 6 +CV0 sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +CV0 const_16 CHA C1A C2A CAA 0.000 0.0 1 +CV0 const_17 CAA C2A C3A CMA 0.000 0.0 1 +CV0 const_18 CHA C1A NA C4A 180.000 0.0 1 +CV0 sp2_sp2_7 NA C1A CHA C4D 0.000 5.0 2 +CV0 sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 2 +CV0 const_19 CMA C3A C4A CHB 0.000 0.0 1 +CV0 sp2_sp3_10 C4A C3A CMA H7 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +CV0 plan-11 RH 0.060 +CV0 plan-11 NC 0.060 +CV0 plan-11 C1C 0.060 +CV0 plan-11 C4C 0.060 +CV0 plan-12 RH 0.060 +CV0 plan-12 NB 0.060 +CV0 plan-12 C4B 0.060 +CV0 plan-12 C1B 0.060 +CV0 plan-13 RH 0.060 +CV0 plan-13 ND 0.060 +CV0 plan-13 C1D 0.060 +CV0 plan-13 C4D 0.060 +CV0 plan-14 RH 0.060 +CV0 plan-14 NA 0.060 +CV0 plan-14 C4A 0.060 +CV0 plan-14 C1A 0.060 CV0 plan-1 C1A 0.020 CV0 plan-1 C2A 0.020 CV0 plan-1 C3A 0.020 @@ -601,14 +604,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CV0 acedrg 290 "dictionary generator" -CV0 acedrg_database 12 "data source" -CV0 rdkit 2019.09.1 "Chemoinformatics tool" -CV0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CV0 servalcat 0.4.62 'optimization tool' +CV0 acedrg 311 'dictionary generator' +CV0 'acedrg_database' 12 'data source' +CV0 rdkit 2019.09.1 'Chemoinformatics tool' +CV0 servalcat 0.4.93 'optimization tool' +CV0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CVC.cif b/c/CVC.cif new file mode 100644 index 0000000000..fccecb2f30 --- /dev/null +++ b/c/CVC.cif @@ -0,0 +1,312 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +CVC CVC . NON-POLYMER 35 23 . + +data_comp_CVC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +CVC V V V V 4.00 104.012 17.100 3.878 +CVC O01 O01 O O 0 102.156 18.037 -0.194 +CVC C02 C02 C CR6 0 99.780 15.896 -1.562 +CVC P P P P 0 103.125 10.940 0.720 +CVC "C5'" C5' C CH2 0 104.851 12.697 1.820 +CVC "O5'" O5' O O2 0 104.241 12.115 0.644 +CVC "C4'" C4' C CH1 0 104.720 14.203 1.800 +CVC "O4'" O4' O O2 0 103.950 14.630 0.648 +CVC "C3'" C3' C CH1 0 104.046 14.885 3.029 +CVC "O3'" O3' O OC -1 104.924 15.764 3.691 +CVC "C2'" C2' C CH1 0 102.837 15.599 2.459 +CVC "O2'" O2' O OC -1 102.631 16.875 3.049 +CVC "C1'" C1' C CH1 0 103.148 15.750 0.974 +CVC C01 C01 C CR16 0 100.184 14.645 -1.023 +CVC N01 N01 N NRD6 0 100.452 17.020 -1.274 +CVC O1V O1V O O -1 104.801 18.399 3.290 +CVC N02 N02 N NH2 0 98.725 15.989 -2.366 +CVC O02 O02 O OP -1 101.958 11.502 1.520 +CVC O2V O2V O O -1 103.677 17.325 5.458 +CVC N9 N9 N NR6 0 101.956 15.775 0.081 +CVC OP1 OP1 O OP -1 103.794 9.758 1.407 +CVC OP2 OP2 O O 0 102.749 10.639 -0.723 +CVC C4 C4 C CR6 0 101.537 16.998 -0.461 +CVC C8 C8 C CR16 0 101.259 14.627 -0.221 +CVC H1 H1 H H 0 105.812 12.456 1.844 +CVC H2 H2 H H 0 104.423 12.327 2.636 +CVC H3 H3 H H 0 105.632 14.573 1.709 +CVC H4 H4 H H 0 103.778 14.264 3.736 +CVC H5 H5 H H 0 102.018 15.079 2.597 +CVC H6 H6 H H 0 103.682 16.568 0.842 +CVC H7 H7 H H 0 99.715 13.853 -1.223 +CVC H8 H8 H H 0 104.226 18.976 2.995 +CVC H9 H9 H H 0 98.489 16.768 -2.691 +CVC H10 H10 H H 0 98.259 15.275 -2.576 +CVC H12 H12 H H 0 102.824 17.253 5.585 +CVC H14 H14 H H 0 101.545 13.815 0.151 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +CVC O01 O(C[6a]N[6a]2) +CVC C02 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(NHH){1|H<1>,1|N<3>,1|O<1>} +CVC P P(OC)(O)3 +CVC "C5'" C(C[5]C[5]O[5]H)(OP)(H)2 +CVC "O5'" O(CC[5]HH)(PO3) +CVC "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<1>,2|H<1>} +CVC "O4'" O[5](C[5]N[6a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<1>} +CVC "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(H)(O){1|H<1>,1|N<3>} +CVC "O3'" O(C[5]C[5]2H) +CVC "C2'" C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(H)(O){1|C<4>,1|H<1>,2|C<3>} +CVC "O2'" O(C[5]C[5]2H) +CVC "C1'" C[5](N[6a]C[6a]2)(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|N<2>,2|O<1>,3|H<1>} +CVC C01 C[6a](C[6a]N[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|C<4>} +CVC N01 N[6a](C[6a]C[6a]N)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>} +CVC O1V O(H) +CVC N02 N(C[6a]C[6a]N[6a])(H)2 +CVC O02 O(PO3) +CVC O2V O(H) +CVC N9 N[6a](C[5]C[5]O[5]H)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|O<1>,2|C<4>,2|H<1>} +CVC OP1 O(PO3) +CVC OP2 O(PO3) +CVC C4 C[6a](N[6a]C[6a]C[5])(N[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>} +CVC C8 C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>} +CVC H1 H(CC[5]HO) +CVC H2 H(CC[5]HO) +CVC H3 H(C[5]C[5]O[5]C) +CVC H4 H(C[5]C[5]2O) +CVC H5 H(C[5]C[5]2O) +CVC H6 H(C[5]N[6a]C[5]O[5]) +CVC H7 H(C[6a]C[6a]2) +CVC H8 H(O) +CVC H9 H(NC[6a]H) +CVC H10 H(NC[6a]H) +CVC H12 H(O) +CVC H14 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +CVC "O2'" V SINGLE n 1.63 0.04 1.63 0.04 +CVC O1V V SINGLE n 1.63 0.04 1.63 0.04 +CVC "O3'" V SINGLE n 1.63 0.04 1.63 0.04 +CVC V O2V SINGLE n 1.63 0.04 1.63 0.04 +CVC C02 N02 SINGLE n 1.326 0.0110 1.326 0.0110 +CVC C02 N01 DOUBLE y 1.341 0.0104 1.341 0.0104 +CVC C02 C01 SINGLE y 1.422 0.0101 1.422 0.0101 +CVC N01 C4 SINGLE y 1.355 0.0100 1.355 0.0100 +CVC P OP2 DOUBLE n 1.521 0.0200 1.521 0.0200 +CVC C01 C8 DOUBLE y 1.342 0.0100 1.342 0.0100 +CVC O01 C4 DOUBLE n 1.238 0.0116 1.238 0.0116 +CVC N9 C4 SINGLE y 1.397 0.0100 1.397 0.0100 +CVC N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +CVC "C1'" N9 SINGLE n 1.473 0.0131 1.473 0.0131 +CVC P "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 +CVC "C5'" "O5'" SINGLE n 1.444 0.0118 1.444 0.0118 +CVC "O4'" "C1'" SINGLE n 1.415 0.0100 1.415 0.0100 +CVC "C4'" "O4'" SINGLE n 1.447 0.0100 1.447 0.0100 +CVC P OP1 SINGLE n 1.521 0.0200 1.521 0.0200 +CVC P O02 SINGLE n 1.521 0.0200 1.521 0.0200 +CVC "C2'" "C1'" SINGLE n 1.524 0.0134 1.524 0.0134 +CVC "C5'" "C4'" SINGLE n 1.504 0.0100 1.504 0.0100 +CVC "C4'" "C3'" SINGLE n 1.532 0.0200 1.532 0.0200 +CVC "C2'" "O2'" SINGLE n 1.422 0.0198 1.422 0.0198 +CVC "C3'" "C2'" SINGLE n 1.513 0.0200 1.513 0.0200 +CVC "C3'" "O3'" SINGLE n 1.408 0.0188 1.408 0.0188 +CVC "C5'" H1 SINGLE n 1.092 0.0100 0.991 0.0200 +CVC "C5'" H2 SINGLE n 1.092 0.0100 0.991 0.0200 +CVC "C4'" H3 SINGLE n 1.092 0.0100 0.988 0.0185 +CVC "C3'" H4 SINGLE n 1.092 0.0100 0.978 0.0200 +CVC "C2'" H5 SINGLE n 1.092 0.0100 0.980 0.0173 +CVC "C1'" H6 SINGLE n 1.092 0.0100 0.986 0.0125 +CVC C01 H7 SINGLE n 1.085 0.0150 0.942 0.0165 +CVC O1V H8 SINGLE n 0.972 0.0180 0.866 0.0200 +CVC N02 H9 SINGLE n 1.013 0.0120 0.875 0.0200 +CVC N02 H10 SINGLE n 1.013 0.0120 0.875 0.0200 +CVC O2V H12 SINGLE n 0.972 0.0180 0.866 0.0200 +CVC C8 H14 SINGLE n 1.085 0.0150 0.938 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +CVC V "O2'" "C2'" 109.47 5.0 +CVC V O1V H8 109.47 5.0 +CVC V "O3'" "C3'" 109.47 5.0 +CVC V O2V H12 109.47 5.0 +CVC N02 C02 N01 117.915 1.50 +CVC N02 C02 C01 120.770 1.50 +CVC N01 C02 C01 121.314 1.50 +CVC OP2 P "O5'" 105.989 3.00 +CVC OP2 P OP1 112.951 3.00 +CVC OP2 P O02 112.951 3.00 +CVC "O5'" P OP1 105.989 3.00 +CVC "O5'" P O02 105.989 3.00 +CVC OP1 P O02 112.951 3.00 +CVC "O5'" "C5'" "C4'" 109.454 1.61 +CVC "O5'" "C5'" H1 109.882 1.50 +CVC "O5'" "C5'" H2 109.882 1.50 +CVC "C4'" "C5'" H1 109.589 1.50 +CVC "C4'" "C5'" H2 109.589 1.50 +CVC H1 "C5'" H2 108.471 1.50 +CVC P "O5'" "C5'" 120.200 3.00 +CVC "O4'" "C4'" "C5'" 110.351 1.93 +CVC "O4'" "C4'" "C3'" 103.894 3.00 +CVC "O4'" "C4'" H3 108.778 1.50 +CVC "C5'" "C4'" "C3'" 114.720 3.00 +CVC "C5'" "C4'" H3 108.351 1.59 +CVC "C3'" "C4'" H3 108.724 1.50 +CVC "C1'" "O4'" "C4'" 109.821 1.50 +CVC "C4'" "C3'" "C2'" 103.037 1.50 +CVC "C4'" "C3'" "O3'" 111.404 2.24 +CVC "C4'" "C3'" H4 112.803 3.00 +CVC "C2'" "C3'" "O3'" 114.793 3.00 +CVC "C2'" "C3'" H4 112.221 3.00 +CVC "O3'" "C3'" H4 104.869 3.00 +CVC "C1'" "C2'" "O2'" 110.739 3.00 +CVC "C1'" "C2'" "C3'" 103.028 3.00 +CVC "C1'" "C2'" H5 111.026 1.50 +CVC "O2'" "C2'" "C3'" 114.793 3.00 +CVC "O2'" "C2'" H5 108.146 3.00 +CVC "C3'" "C2'" H5 112.221 3.00 +CVC N9 "C1'" "O4'" 108.138 1.50 +CVC N9 "C1'" "C2'" 114.040 1.79 +CVC N9 "C1'" H6 109.374 1.50 +CVC "O4'" "C1'" "C2'" 106.024 1.54 +CVC "O4'" "C1'" H6 109.439 1.50 +CVC "C2'" "C1'" H6 109.650 2.07 +CVC C02 C01 C8 117.770 1.50 +CVC C02 C01 H7 121.221 1.50 +CVC C8 C01 H7 121.009 1.50 +CVC C02 N01 C4 120.397 1.50 +CVC C02 N02 H9 119.693 3.00 +CVC C02 N02 H10 119.693 3.00 +CVC H9 N02 H10 120.613 3.00 +CVC C4 N9 C8 120.608 1.50 +CVC C4 N9 "C1'" 118.289 3.00 +CVC C8 N9 "C1'" 121.103 2.33 +CVC N01 C4 O01 122.293 1.50 +CVC N01 C4 N9 118.792 1.50 +CVC O01 C4 N9 118.915 2.14 +CVC C01 C8 N9 121.118 1.50 +CVC C01 C8 H14 120.471 3.00 +CVC N9 C8 H14 118.411 1.84 +CVC "O2'" V O1V 109.44 2.65 +CVC "O2'" V "O3'" 109.44 2.65 +CVC "O2'" V O2V 109.44 2.65 +CVC O1V V "O3'" 109.44 2.65 +CVC O1V V O2V 109.44 2.65 +CVC "O3'" V O2V 109.44 2.65 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +CVC sp2_sp3_1 C4 N9 "C1'" "O4'" 150.000 20.0 6 +CVC const_0 C02 C01 C8 N9 0.000 0.0 1 +CVC const_1 O01 C4 N01 C02 180.000 0.0 1 +CVC const_2 O01 C4 N9 C8 180.000 0.0 1 +CVC const_3 C01 C8 N9 C4 0.000 0.0 1 +CVC const_4 C8 C01 C02 N02 180.000 0.0 1 +CVC const_5 N02 C02 N01 C4 180.000 0.0 1 +CVC sp2_sp2_1 N01 C02 N02 H9 0.000 5.0 2 +CVC sp3_sp3_1 "C5'" "O5'" P OP2 60.000 10.0 3 +CVC sp3_sp3_2 "C4'" "C5'" "O5'" P 180.000 10.0 3 +CVC sp3_sp3_3 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +CVC sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +CVC sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +CVC sp3_sp3_6 N9 "C1'" "O4'" "C4'" 180.000 10.0 3 +CVC sp3_sp3_7 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +CVC sp3_sp3_8 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +CVC chir_1 P "O5'" OP1 O02 both +CVC chir_2 "C4'" "O4'" "C3'" "C5'" negative +CVC chir_3 "C3'" "O3'" "C4'" "C2'" positive +CVC chir_4 "C2'" "O2'" "C1'" "C3'" negative +CVC chir_5 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +CVC plan-1 C01 0.020 +CVC plan-1 C02 0.020 +CVC plan-1 "C1'" 0.020 +CVC plan-1 C4 0.020 +CVC plan-1 C8 0.020 +CVC plan-1 H14 0.020 +CVC plan-1 H7 0.020 +CVC plan-1 N01 0.020 +CVC plan-1 N02 0.020 +CVC plan-1 N9 0.020 +CVC plan-1 O01 0.020 +CVC plan-2 C02 0.020 +CVC plan-2 H10 0.020 +CVC plan-2 H9 0.020 +CVC plan-2 N02 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +CVC ring-1 C4' NO +CVC ring-1 O4' NO +CVC ring-1 C3' NO +CVC ring-1 C2' NO +CVC ring-1 C1' NO +CVC ring-2 C02 YES +CVC ring-2 C01 YES +CVC ring-2 N01 YES +CVC ring-2 N9 YES +CVC ring-2 C4 YES +CVC ring-2 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +CVC acedrg 311 'dictionary generator' +CVC 'acedrg_database' 12 'data source' +CVC rdkit 2019.09.1 'Chemoinformatics tool' +CVC servalcat 0.4.93 'optimization tool' +CVC metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CWO.cif b/c/CWO.cif index 7e23c1b494..192e5ec310 100644 --- a/c/CWO.cif +++ b/c/CWO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CWO CWO " Co(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . data_comp_CWO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CWO W1 W1 W W 11.00 22.247 26.059 17.193 -CWO W1L W1L W W 11.00 22.231 24.362 15.244 -CWO W2 W2 W W 11.00 23.891 19.796 18.825 -CWO W2L W2L W W 11.00 23.913 21.865 21.199 -CWO W3 W3 W W 10.00 20.049 24.080 18.939 -CWO W3L W3L W W 10.00 20.037 22.370 16.976 -CWO W4 W4 W W 10.00 24.418 25.822 19.497 -CWO W4L W4L W W 11.00 24.389 22.032 15.143 -CWO W5 W5 W W 10.00 26.143 23.858 19.498 -CWO W5L W5L W W 11.00 26.126 21.746 17.078 -CWO W6 W6 W W 11.00 22.206 23.833 21.234 -CWO W6L W6L W W 11.00 22.175 20.054 16.892 -CWO W7 W7 W W 11.00 21.538 19.744 20.981 -CWO W8 W8 W W 11.00 19.827 21.697 21.035 -CWO W8L W8L W W 11.00 19.813 19.972 19.057 -CWO W9 W9 W W 11.00 25.287 26.793 16.589 -CWO W9L W9L W W 11.00 25.266 25.040 14.571 -CWO CO1 CO1 CO CO 8.00 27.661 24.819 16.522 -CWO O1 O1 O O 0 21.112 22.874 18.257 -CWO O10 O10 O OP -1 22.811 21.020 18.201 -CWO O11 O11 O OP -1 20.948 20.983 19.908 -CWO O12 O12 O O -2 23.375 23.104 22.304 -CWO O13 O13 O O -2 26.542 22.420 18.618 -CWO O14 O14 O O -2 25.832 25.324 20.392 -CWO O15 O15 O O -2 19.240 23.030 20.073 -CWO O16 O16 O O -2 23.320 25.037 20.616 -CWO O17 O17 O O -2 25.370 26.762 14.845 -CWO O18 O18 O O -2 21.850 24.947 22.522 -CWO O19 O19 O O -2 18.877 25.301 19.343 -CWO O2 O2 O O -2 21.026 24.639 20.255 -CWO O20 O20 O O -2 22.795 19.074 19.974 -CWO O21 O21 O O -2 21.501 25.899 15.625 -CWO O22 O22 O O -2 25.418 28.528 16.574 -CWO O23 O23 O O -2 24.600 20.686 20.131 -CWO O24 O24 O O -2 24.985 18.487 19.168 -CWO O25 O25 O O -2 18.697 20.647 20.218 -CWO O26 O26 O O -2 20.883 22.852 21.813 -CWO O27 O27 O O -2 21.801 18.445 22.109 -CWO O28 O28 O O 0 24.681 24.319 18.647 -CWO O29 O29 O OP -1 25.314 25.071 16.315 -CWO O2L O2L O O -2 21.008 21.147 16.227 -CWO O3 O3 O O -2 27.464 23.538 20.584 -CWO O30 O30 O O -2 25.289 26.791 18.336 -CWO O31 O31 O OP -1 22.936 24.488 16.842 -CWO O32 O32 O O -2 21.357 27.546 17.350 -CWO O33 O33 O O -2 24.365 27.219 20.533 -CWO O34 O34 O O -2 22.956 26.364 18.744 -CWO O35 O35 O O -2 18.597 22.072 22.207 -CWO O36 O36 O O -2 27.032 26.770 16.663 -CWO O3L O3L O O -2 27.436 20.612 17.232 -CWO O4 O4 O O -2 23.559 27.028 16.576 -CWO O4L O4L O O -2 23.537 25.105 14.360 -CWO O5 O5 O O -2 20.916 25.318 18.055 -CWO O5L O5L O O -2 20.898 23.414 15.866 -CWO O6 O6 O O -2 19.044 23.677 17.569 -CWO O7 O7 O O -2 25.199 20.533 17.932 -CWO O7L O7L O O -2 25.222 22.848 20.588 -CWO O8 O8 O O -2 27.347 24.654 18.519 -CWO O8L O8L O O -2 27.332 22.818 16.417 -CWO O9 O9 O O -2 20.376 18.737 20.154 -CWO O9L O9L O O -2 20.368 20.415 22.088 -CWO P1 P1 P P 0 21.917 21.880 19.120 -CWO P2 P2 P P 0 24.412 24.138 17.135 -CWO OAL OAL O OP -1 22.824 22.666 20.090 -CWO OBL OBL O O -2 23.349 18.884 17.439 -CWO OCL OCL O O -2 25.799 21.069 15.503 -CWO ODL ODL O O -2 19.232 21.100 17.859 -CWO OEL OEL O O -2 23.284 20.826 15.775 -CWO OFL OFL O O -2 21.792 18.941 15.611 -CWO OGL OGL O O -2 18.855 22.144 15.719 -CWO OHL OHL O O -2 22.817 20.633 21.766 -CWO OIL OIL O O -2 25.387 25.291 12.853 -CWO OJL OJL O O -2 25.014 21.343 22.441 -CWO OKL OKL O O -2 20.849 19.359 17.791 -CWO OLL OLL O OP -1 24.667 22.662 16.748 -CWO OML OML O O -2 25.267 23.308 14.338 -CWO ONL ONL O O -2 21.329 24.421 13.757 -CWO OOL OOL O O -2 24.319 21.199 13.617 -CWO OPL OPL O O -2 22.935 22.871 14.714 -CWO OQL OQL O O -2 18.571 18.871 18.535 -CWO ORL ORL O O -2 27.010 24.956 14.578 +CWO W3 W3 W W 10.00 20.179 24.115 18.918 +CWO W3L W3L W W 10.00 20.181 22.297 16.876 +CWO W2 W2 W W 11.00 24.022 19.898 18.865 +CWO W6L W6L W W 11.00 22.212 20.108 16.834 +CWO W7 W7 W W 11.00 21.782 19.830 20.903 +CWO W8 W8 W W 11.00 19.954 21.856 20.923 +CWO W8L W8L W W 11.00 19.962 20.037 18.884 +CWO W2L W2L W W 11.00 24.013 21.869 21.087 +CWO W6 W6 W W 11.00 22.195 23.903 21.106 +CWO W5 W5 W W 10.00 26.089 23.717 19.488 +CWO W5L W5L W W 11.00 26.099 21.713 17.231 +CWO W4 W4 W W 10.00 24.244 25.753 19.473 +CWO W9 W9 W W 11.00 25.117 26.674 16.699 +CWO W9L W9L W W 11.00 25.125 24.829 14.621 +CWO W1 W1 W W 11.00 22.214 25.957 17.286 +CWO W1L W1L W W 11.00 22.220 24.147 15.251 +CWO CO1 CO1 CO CO 8.00 27.426 24.625 16.669 +CWO W4L W4L W W 11.00 24.262 21.961 15.203 +CWO O1 O1 O O 0 21.157 22.857 18.209 +CWO O10 O10 O OP -1 22.873 21.016 18.172 +CWO O11 O11 O OP -1 21.029 20.998 19.862 +CWO O12 O12 O O -2 23.332 23.079 22.134 +CWO O13 O13 O O -2 26.697 22.254 18.771 +CWO O14 O14 O O -2 25.714 25.237 20.253 +CWO O15 O15 O O -2 19.208 23.098 19.952 +CWO O16 O16 O O -2 23.410 25.166 20.912 +CWO O17 O17 O O -2 25.217 26.541 14.959 +CWO O18 O18 O O -1 21.800 24.917 22.464 +CWO O19 O19 O O -1 18.900 25.231 19.299 +CWO O2 O2 O O -2 20.951 24.809 20.306 +CWO O20 O20 O O -2 22.939 19.000 19.899 +CWO O21 O21 O O -2 21.584 25.706 15.685 +CWO O22 O22 O O -1 25.289 28.405 16.646 +CWO O23 O23 O O -2 24.824 20.600 20.230 +CWO O24 O24 O O -1 25.014 18.515 19.222 +CWO O25 O25 O O -2 18.929 20.692 20.127 +CWO O26 O26 O O -2 20.974 22.911 21.868 +CWO O27 O27 O O -1 22.001 18.541 22.050 +CWO O28 O28 O O 0 24.630 24.255 18.670 +CWO O29 O29 O OP -1 25.198 24.984 16.341 +CWO O2L O2L O O -2 20.968 21.007 16.026 +CWO O3 O3 O O -1 27.449 23.548 20.560 +CWO O30 O30 O O -2 25.246 26.746 18.440 +CWO O31 O31 O OP -1 22.865 24.388 16.861 +CWO O32 O32 O O -1 21.378 27.483 17.302 +CWO O33 O33 O O -1 24.298 27.192 20.449 +CWO O34 O34 O O -2 22.799 26.469 18.836 +CWO O35 O35 O O -1 18.708 22.183 22.093 +CWO O36 O36 O O -2 26.859 26.595 16.737 +CWO O3L O3L O O -1 27.463 20.635 17.278 +CWO O4 O4 O O -2 23.410 26.982 16.530 +CWO O4L O4L O O -2 23.417 25.023 14.327 +CWO O5 O5 O O -2 20.632 25.458 17.875 +CWO O5L O5L O O -2 20.640 23.494 15.670 +CWO O6 O6 O O -2 19.198 23.538 17.601 +CWO O7 O7 O O -2 25.386 20.210 17.803 +CWO O7L O7L O O -2 25.372 22.967 20.909 +CWO O8 O8 O O -2 27.339 24.626 18.671 +CWO O8L O8L O O -2 27.348 22.638 16.430 +CWO O9 O9 O O -2 20.524 18.927 20.104 +CWO O9L O9L O O -2 20.527 20.525 21.891 +CWO P1 P1 P P 0 21.981 21.887 19.075 +CWO P2 P2 P P 0 24.335 24.047 17.170 +CWO OAL OAL O OP -1 22.867 22.684 20.051 +CWO OBL OBL O O -2 23.351 18.995 17.537 +CWO OCL OCL O O -2 25.733 21.132 15.630 +CWO ODL ODL O O -2 19.214 21.147 17.767 +CWO OEL OEL O O -2 23.433 20.460 15.611 +CWO OFL OFL O O -1 21.829 18.877 15.666 +CWO OGL OGL O O -1 18.906 22.045 15.719 +CWO OHL OHL O O -2 22.931 20.732 21.852 +CWO OIL OIL O O -1 25.302 25.086 12.909 +CWO OJL OJL O O -1 25.002 21.354 22.422 +CWO OKL OKL O O -2 20.990 19.232 17.726 +CWO OLL OLL O OP -1 24.638 22.583 16.788 +CWO OML OML O O 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+CWO OLL W4L OPL 89.68 7.0 +CWO OML W4L OOL 89.68 7.0 +CWO OML W4L OPL 89.68 7.0 +CWO OOL W4L OPL 89.68 7.0 +CWO O13 W5 O14 168.94 8.32 +CWO O13 W5 O28 89.68 7.0 +CWO O13 W5 O3 89.68 7.0 +CWO O13 W5 O7L 89.68 7.0 +CWO O13 W5 O8 89.68 7.0 +CWO O14 W5 O28 89.68 7.0 +CWO O14 W5 O3 89.68 7.0 +CWO O14 W5 O7L 89.68 7.0 +CWO O14 W5 O8 89.68 7.0 +CWO O28 W5 O3 168.94 8.32 +CWO O28 W5 O7L 89.68 7.0 +CWO O28 W5 O8 89.68 7.0 +CWO O3 W5 O7L 89.68 7.0 +CWO O3 W5 O8 89.68 7.0 +CWO O7L W5 O8 168.32 7.43 +CWO O13 W5L O3L 89.68 7.0 +CWO O13 W5L O7 89.68 7.0 +CWO O13 W5L O8L 89.68 7.0 +CWO O13 W5L OCL 168.94 8.32 +CWO O13 W5L OLL 89.68 7.0 +CWO O3L W5L O7 89.68 7.0 +CWO O3L W5L O8L 89.68 7.0 +CWO O3L W5L OCL 89.68 7.0 +CWO O3L W5L OLL 168.94 8.32 +CWO O7 W5L O8L 168.32 7.43 +CWO O7 W5L OCL 89.68 7.0 +CWO O7 W5L OLL 89.68 7.0 +CWO O8L W5L OCL 89.68 7.0 +CWO O8L W5L OLL 89.68 7.0 +CWO OCL W5L OLL 89.68 7.0 +CWO O12 W6 O16 89.68 7.0 +CWO O12 W6 O18 89.68 7.0 +CWO O12 W6 O2 168.94 8.32 +CWO O12 W6 O26 89.68 7.0 +CWO O12 W6 OAL 89.68 7.0 +CWO O16 W6 O18 89.68 7.0 +CWO O16 W6 O2 89.68 7.0 +CWO O16 W6 O26 168.94 8.32 +CWO O16 W6 OAL 89.68 7.0 +CWO O18 W6 O2 89.68 7.0 +CWO O18 W6 O26 89.68 7.0 +CWO O18 W6 OAL 168.32 7.43 +CWO O2 W6 O26 89.68 7.0 +CWO O2 W6 OAL 89.68 7.0 +CWO O26 W6 OAL 89.68 7.0 +CWO O10 W6L O2L 89.68 7.0 +CWO O10 W6L OBL 89.68 7.0 +CWO O10 W6L OEL 89.68 7.0 +CWO O10 W6L OFL 168.94 8.32 +CWO O10 W6L OKL 89.68 7.0 +CWO O2L W6L OBL 168.94 8.32 +CWO O2L W6L OEL 89.68 7.0 +CWO O2L W6L OFL 89.68 7.0 +CWO O2L W6L OKL 89.68 7.0 +CWO OBL W6L OEL 89.68 7.0 +CWO OBL W6L OFL 89.68 7.0 +CWO OBL W6L OKL 89.68 7.0 +CWO OEL W6L OFL 89.68 7.0 +CWO OEL W6L OKL 168.32 7.43 +CWO OFL W6L OKL 89.68 7.0 +CWO O11 W7 O20 89.68 7.0 +CWO O11 W7 O27 168.94 8.32 +CWO O11 W7 O9 89.68 7.0 +CWO O11 W7 O9L 89.68 7.0 +CWO O11 W7 OHL 89.68 7.0 +CWO O20 W7 O27 89.68 7.0 +CWO O20 W7 O9 89.68 7.0 +CWO O20 W7 O9L 168.94 8.32 +CWO O20 W7 OHL 89.68 7.0 +CWO O27 W7 O9 89.68 7.0 +CWO O27 W7 O9L 89.68 7.0 +CWO O27 W7 OHL 89.68 7.0 +CWO O9 W7 O9L 89.68 7.0 +CWO O9 W7 OHL 168.32 7.43 +CWO O9L W7 OHL 89.68 7.0 +CWO O11 W8 O15 89.68 7.0 +CWO O11 W8 O25 89.68 7.0 +CWO O11 W8 O26 89.68 7.0 +CWO O11 W8 O35 168.94 8.32 +CWO O11 W8 O9L 89.68 7.0 +CWO O15 W8 O25 89.68 7.0 +CWO O15 W8 O26 89.68 7.0 +CWO O15 W8 O35 89.68 7.0 +CWO O15 W8 O9L 168.94 8.32 +CWO O25 W8 O26 168.32 7.43 +CWO O25 W8 O35 89.68 7.0 +CWO O25 W8 O9L 89.68 7.0 +CWO O26 W8 O35 89.68 7.0 +CWO O26 W8 O9L 89.68 7.0 +CWO O35 W8 O9L 89.68 7.0 +CWO O11 W8L O25 89.68 7.0 +CWO O11 W8L O9 89.68 7.0 +CWO O11 W8L ODL 89.68 7.0 +CWO O11 W8L OKL 89.68 7.0 +CWO O11 W8L OQL 168.94 8.32 +CWO O25 W8L O9 89.68 7.0 +CWO O25 W8L ODL 89.68 7.0 +CWO O25 W8L OKL 168.94 8.32 +CWO O25 W8L OQL 89.68 7.0 +CWO O9 W8L ODL 168.32 7.43 +CWO O9 W8L OKL 89.68 7.0 +CWO O9 W8L OQL 89.68 7.0 +CWO ODL W8L OKL 89.68 7.0 +CWO ODL W8L OQL 89.68 7.0 +CWO OKL W8L OQL 89.68 7.0 +CWO O17 W9 O22 89.68 7.0 +CWO O17 W9 O29 89.68 7.0 +CWO O17 W9 O30 168.94 8.32 +CWO O17 W9 O36 89.68 7.0 +CWO O17 W9 O4 89.68 7.0 +CWO O22 W9 O29 168.94 8.32 +CWO O22 W9 O30 89.68 7.0 +CWO O22 W9 O36 89.68 7.0 +CWO O22 W9 O4 89.68 7.0 +CWO O29 W9 O30 89.68 7.0 +CWO O29 W9 O36 89.68 7.0 +CWO O29 W9 O4 89.68 7.0 +CWO O30 W9 O36 89.68 7.0 +CWO O30 W9 O4 89.68 7.0 +CWO O36 W9 O4 168.32 7.43 +CWO O17 W9L O29 89.68 7.0 +CWO O17 W9L O4L 89.68 7.0 +CWO O17 W9L OIL 89.68 7.0 +CWO O17 W9L OML 168.94 8.32 +CWO O17 W9L ORL 89.68 7.0 +CWO O29 W9L O4L 89.68 7.0 +CWO O29 W9L OIL 168.94 8.32 +CWO O29 W9L OML 89.68 7.0 +CWO O29 W9L ORL 89.68 7.0 +CWO O4L W9L OIL 89.68 7.0 +CWO O4L W9L OML 89.68 7.0 +CWO O4L W9L ORL 168.32 7.43 +CWO OIL W9L OML 89.68 7.0 +CWO OIL W9L ORL 89.68 7.0 +CWO OML W9L ORL 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -610,14 +655,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CWO acedrg 290 "dictionary generator" -CWO acedrg_database 12 "data source" -CWO rdkit 2019.09.1 "Chemoinformatics tool" -CWO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CWO servalcat 0.4.62 'optimization tool' +CWO acedrg 311 'dictionary generator' +CWO 'acedrg_database' 12 'data source' +CWO rdkit 2019.09.1 'Chemoinformatics tool' +CWO servalcat 0.4.93 'optimization tool' +CWO metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CX3.cif b/c/CX3.cif index 4ced97c1a0..e873fd583f 100644 --- a/c/CX3.cif +++ b/c/CX3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CX3 CX3 . NON-POLYMER 47 25 . data_comp_CX3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,54 +20,54 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CX3 PT1 PT1 PT PT 2.00 25.387 -33.301 62.438 -CX3 O2 O2 O O 0 21.203 -33.009 68.511 -CX3 C12 C12 C CR6 0 20.917 -32.980 67.320 -CX3 C11 C11 C CR66 0 19.974 -33.928 66.686 -CX3 C10 C10 C C 0 19.391 -33.600 65.445 -CX3 C9 C9 C CR66 0 19.706 -32.381 64.809 -CX3 C19 C19 C CR16 0 19.130 -32.072 63.595 -CX3 C18 C18 C CR16 0 18.233 -32.961 62.987 -CX3 C17 C17 C CR16 0 17.920 -34.142 63.587 -CX3 C16 C16 C CR66 0 18.484 -34.503 64.830 -CX3 C15 C15 C CR16 0 18.194 -35.715 65.494 -CX3 C13 C13 C CR16 0 19.662 -35.124 67.296 -CX3 C14 C14 C CR16 0 18.766 -36.017 66.693 -CX3 N4 N4 N NR6 0 21.424 -31.989 66.481 -CX3 C8 C8 C CR6 0 20.652 -31.445 65.456 -CX3 O1 O1 O O 0 20.707 -30.252 65.182 -CX3 C7 C7 C CH2 0 22.830 -31.534 66.663 -CX3 C6 C6 C CH2 0 23.909 -32.567 66.295 -CX3 C5 C5 C CH2 0 24.248 -32.731 64.807 -CX3 N2 N2 N N30 0 25.709 -32.881 64.396 -CX3 C2 C2 C CH2 0 26.438 -34.119 64.842 -CX3 C1 C1 C CH2 0 26.066 -35.394 64.099 -CX3 C3 C3 C CH2 0 26.496 -31.600 64.385 -CX3 C4 C4 C CH2 0 26.700 -31.038 62.990 -CX3 N1 N1 N NH1 -1 25.254 -35.252 62.905 -CX3 N3 N3 N NH1 -1 25.670 -31.356 62.022 -CX3 H1 H1 H H 0 19.339 -31.260 63.173 -CX3 H2 H2 H H 0 17.846 -32.740 62.159 -CX3 H3 H3 H H 0 17.315 -34.732 63.166 -CX3 H4 H4 H H 0 17.593 -36.326 65.098 -CX3 H5 H5 H H 0 20.050 -35.341 68.123 -CX3 H6 H6 H H 0 18.559 -36.829 67.118 -CX3 H7 H7 H H 0 22.958 -31.286 67.608 -CX3 H8 H8 H H 0 22.983 -30.721 66.129 -CX3 H9 H9 H H 0 24.735 -32.330 66.769 -CX3 H10 H10 H H 0 23.632 -33.444 66.637 -CX3 H11 H11 H H 0 23.762 -33.517 64.480 -CX3 H12 H12 H H 0 23.882 -31.960 64.319 -CX3 H13 H13 H H 0 26.278 -34.262 65.799 -CX3 H14 H14 H H 0 27.404 -33.985 64.729 -CX3 H15 H15 H H 0 26.883 -35.885 63.874 -CX3 H16 H16 H H 0 25.621 -36.009 64.719 -CX3 H17 H17 H H 0 26.035 -30.922 64.925 -CX3 H18 H18 H H 0 27.378 -31.744 64.792 -CX3 H19 H19 H H 0 26.809 -30.066 63.046 -CX3 H20 H20 H H 0 27.571 -31.329 62.649 -CX3 H21 H21 H H 0 25.548 -35.720 62.226 -CX3 H22 H22 H H 0 24.917 -30.928 62.157 +CX3 PT1 PT1 PT PT 2.00 25.524 -33.936 62.952 +CX3 O2 O2 O O 0 22.387 -34.178 66.785 +CX3 C12 C12 C CR6 0 21.473 -33.525 66.291 +CX3 C11 C11 C CR66 0 20.256 -34.173 65.754 +CX3 C10 C10 C C 0 19.218 -33.394 65.207 +CX3 C9 C9 C CR66 0 19.325 -31.990 65.171 +CX3 C19 C19 C CR16 0 18.296 -31.243 64.635 +CX3 C18 C18 C CR16 0 17.150 -31.865 64.122 +CX3 C17 C17 C CR16 0 17.033 -33.220 64.151 +CX3 C16 C16 C CR66 0 18.057 -34.028 64.691 +CX3 C15 C15 C CR16 0 17.980 -35.436 64.741 +CX3 C13 C13 C CR16 0 20.135 -35.549 65.779 +CX3 C14 C14 C CR16 0 18.990 -36.176 65.271 +CX3 N4 N4 N NR6 0 21.566 -32.131 66.185 +CX3 C8 C8 C CR6 0 20.529 -31.318 65.710 +CX3 O1 O1 O O 0 20.635 -30.095 65.724 +CX3 C7 C7 C CH2 0 22.831 -31.469 66.625 +CX3 C6 C6 C CH2 0 23.771 -31.029 65.488 +CX3 C5 C5 C CH2 0 24.258 -32.100 64.501 +CX3 N2 N2 N N30 1 25.719 -32.529 64.486 +CX3 C2 C2 C CH2 0 26.166 -33.341 65.671 +CX3 C1 C1 C CH2 0 26.021 -34.844 65.486 +CX3 C3 C3 C CH2 0 26.690 -31.527 63.919 +CX3 C4 C4 C CH2 0 26.905 -31.642 62.417 +CX3 N1 N1 N NH1 -1 25.142 -35.308 64.430 +CX3 N3 N3 N NH1 -1 25.934 -32.400 61.651 +CX3 H1 H1 H H 0 18.363 -30.307 64.608 +CX3 H2 H2 H H 0 16.458 -31.344 63.759 +CX3 H3 H3 H H 0 16.257 -33.628 63.803 +CX3 H4 H4 H H 0 17.213 -35.870 64.402 +CX3 H5 H5 H H 0 20.825 -36.072 66.141 +CX3 H6 H6 H H 0 18.921 -37.113 65.296 +CX3 H7 H7 H H 0 23.334 -32.073 67.217 +CX3 H8 H8 H H 0 22.604 -30.673 67.159 +CX3 H9 H9 H H 0 23.317 -30.330 64.969 +CX3 H10 H10 H H 0 24.562 -30.610 65.892 +CX3 H11 H11 H H 0 23.723 -32.910 64.638 +CX3 H12 H12 H H 0 24.040 -31.782 63.599 +CX3 H13 H13 H H 0 25.652 -33.079 66.465 +CX3 H14 H14 H H 0 27.109 -33.153 65.866 +CX3 H15 H15 H H 0 26.908 -35.239 65.359 +CX3 H16 H16 H H 0 25.739 -35.246 66.335 +CX3 H17 H17 H H 0 26.377 -30.618 64.115 +CX3 H18 H18 H H 0 27.563 -31.630 64.355 +CX3 H19 H19 H H 0 26.980 -30.743 62.035 +CX3 H20 H20 H H 0 27.798 -32.008 62.248 +CX3 H21 H21 H H 0 25.314 -36.122 64.158 +CX3 H22 H22 H H 0 25.190 -31.963 61.500 loop_ _chem_comp_acedrg.comp_id @@ -132,9 +131,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CX3 N3 PT1 SING n 2.02 0.03 2.02 0.03 -CX3 PT1 N2 SING n 2.02 0.03 2.02 0.03 -CX3 PT1 N1 SING n 2.02 0.03 2.02 0.03 +CX3 N3 PT1 SINGLE n 2.1 0.05 2.1 0.05 +CX3 PT1 N2 SINGLE n 2.1 0.05 2.1 0.05 +CX3 PT1 N1 SINGLE n 2.1 0.05 2.1 0.05 CX3 C4 N3 SINGLE n 1.452 0.0200 1.452 0.0200 CX3 C3 C4 SINGLE n 1.516 0.0145 1.516 0.0145 CX3 N2 C3 SINGLE n 1.469 0.0152 1.469 0.0152 @@ -194,6 +193,9 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CX3 PT1 N3 C4 109.47 5.0 CX3 PT1 N3 H22 109.47 5.0 +CX3 PT1 N2 C3 109.47 5.0 +CX3 PT1 N2 C5 109.47 5.0 +CX3 PT1 N2 C2 109.47 5.0 CX3 PT1 N1 C1 109.47 5.0 CX3 PT1 N1 H21 109.47 5.0 CX3 C11 C12 N4 117.096 1.50 @@ -282,9 +284,9 @@ CX3 C3 C4 H20 109.309 1.50 CX3 H19 C4 H20 102.545 3.00 CX3 C1 N1 H21 113.646 3.00 CX3 C4 N3 H22 113.646 3.00 -CX3 N1 PT1 N2 90.006 6.276 -CX3 N1 PT1 N3 180.0 5.025 -CX3 N2 PT1 N3 90.006 6.276 +CX3 N3 PT1 N2 90.0 5.0 +CX3 N3 PT1 N1 180.0 5.0 +CX3 N2 PT1 N1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -296,46 +298,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CX3 const_33 C11 C13 C14 C15 0.000 0.0 1 -CX3 const_36 H5 C13 C14 H6 0.000 0.0 1 -CX3 sp2_sp2_17 C9 C8 N4 C12 0.000 5.0 1 -CX3 sp2_sp2_20 O1 C8 N4 C7 0.000 5.0 1 -CX3 sp2_sp3_8 C8 N4 C7 C6 -90.000 20.0 6 -CX3 sp3_sp3_46 C5 C6 C7 N4 180.000 10.0 3 -CX3 sp3_sp3_28 N2 C5 C6 C7 180.000 10.0 3 -CX3 sp3_sp3_17 C6 C5 N2 C3 -60.000 10.0 3 -CX3 sp3_sp3_22 C1 C2 N2 C3 180.000 10.0 3 -CX3 sp3_sp3_10 C4 C3 N2 C5 180.000 10.0 3 -CX3 sp3_sp3_37 N1 C1 C2 N2 180.000 10.0 3 -CX3 sp2_sp2_57 C11 C12 N4 C8 0.000 5.0 1 -CX3 sp2_sp2_60 O2 C12 N4 C7 0.000 5.0 1 -CX3 sp2_sp2_1 C10 C11 C12 N4 0.000 5.0 1 -CX3 sp2_sp2_4 C13 C11 C12 O2 0.000 5.0 1 -CX3 sp2_sp3_5 H21 N1 C1 C2 120.000 20.0 6 -CX3 sp3_sp3_1 N2 C3 C4 N3 180.000 10.0 3 -CX3 sp2_sp3_2 H22 N3 C4 C3 120.000 20.0 6 -CX3 const_53 C10 C11 C13 C14 0.000 0.0 1 -CX3 const_56 C12 C11 C13 H5 0.000 0.0 1 -CX3 const_sp2_sp2_5 C16 C10 C11 C13 0.000 0.0 1 -CX3 const_sp2_sp2_8 C9 C10 C11 C12 0.000 0.0 1 -CX3 const_sp2_sp2_9 C16 C10 C9 C19 0.000 0.0 1 -CX3 const_12 C11 C10 C9 C8 0.000 0.0 1 -CX3 const_21 C9 C10 C16 C17 0.000 0.0 1 -CX3 const_24 C11 C10 C16 C15 0.000 0.0 1 -CX3 sp2_sp2_13 N4 C8 C9 C10 0.000 5.0 1 -CX3 sp2_sp2_16 O1 C8 C9 C19 0.000 5.0 1 -CX3 const_49 C18 C19 C9 C10 0.000 0.0 1 -CX3 const_52 H1 C19 C9 C8 0.000 0.0 1 -CX3 const_45 C17 C18 C19 C9 0.000 0.0 1 -CX3 const_48 H2 C18 C19 H1 0.000 0.0 1 -CX3 const_41 C16 C17 C18 C19 0.000 0.0 1 -CX3 const_44 H3 C17 C18 H2 0.000 0.0 1 -CX3 const_37 C10 C16 C17 C18 0.000 0.0 1 -CX3 const_40 C15 C16 C17 H3 0.000 0.0 1 -CX3 const_25 C14 C15 C16 C10 0.000 0.0 1 -CX3 const_28 H4 C15 C16 C17 0.000 0.0 1 -CX3 const_29 C13 C14 C15 C16 0.000 0.0 1 -CX3 const_32 H6 C14 C15 H4 0.000 0.0 1 +CX3 const_0 C11 C13 C14 C15 0.000 0.0 1 +CX3 sp2_sp2_1 O1 C8 N4 C7 0.000 5.0 1 +CX3 sp2_sp3_1 C8 N4 C7 C6 -90.000 20.0 6 +CX3 sp3_sp3_1 C5 C6 C7 N4 180.000 10.0 3 +CX3 sp3_sp3_2 N2 C5 C6 C7 180.000 10.0 3 +CX3 sp3_sp3_3 C6 C5 N2 C3 -60.000 10.0 3 +CX3 sp3_sp3_4 C1 C2 N2 C3 180.000 10.0 3 +CX3 sp3_sp3_5 C4 C3 N2 C5 180.000 10.0 3 +CX3 sp3_sp3_6 N1 C1 C2 N2 180.000 10.0 3 +CX3 sp2_sp2_2 O2 C12 N4 C7 0.000 5.0 1 +CX3 sp2_sp2_3 C10 C11 C12 O2 180.000 5.0 1 +CX3 sp2_sp3_2 H21 N1 C1 C2 120.000 20.0 6 +CX3 sp3_sp3_7 N2 C3 C4 N3 180.000 10.0 3 +CX3 sp2_sp3_3 H22 N3 C4 C3 120.000 20.0 6 +CX3 const_1 C10 C11 C13 C14 0.000 0.0 1 +CX3 const_2 C16 C10 C11 C13 0.000 0.0 1 +CX3 const_3 C16 C10 C9 C19 0.000 0.0 1 +CX3 const_4 C9 C10 C16 C17 0.000 0.0 1 +CX3 sp2_sp2_4 O1 C8 C9 C19 0.000 5.0 1 +CX3 const_5 C18 C19 C9 C10 0.000 0.0 1 +CX3 const_6 C17 C18 C19 C9 0.000 0.0 1 +CX3 const_7 C16 C17 C18 C19 0.000 0.0 1 +CX3 const_8 C15 C16 C17 C18 180.000 0.0 1 +CX3 const_9 C14 C15 C16 C17 180.000 0.0 1 +CX3 const_10 C13 C14 C15 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -418,14 +405,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CX3 acedrg 290 "dictionary generator" -CX3 acedrg_database 12 "data source" -CX3 rdkit 2019.09.1 "Chemoinformatics tool" -CX3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CX3 servalcat 0.4.62 'optimization tool' +CX3 acedrg 311 'dictionary generator' +CX3 'acedrg_database' 12 'data source' +CX3 rdkit 2019.09.1 'Chemoinformatics tool' +CX3 servalcat 0.4.93 'optimization tool' +CX3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CX8.cif b/c/CX8.cif index 044cb91024..4832e622ab 100644 --- a/c/CX8.cif +++ b/c/CX8.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level CX8 CX8 . NON-POLYMER 46 25 . data_comp_CX8 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,53 +20,53 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CX8 PT1 PT1 PT PT 3.00 -4.620 8.514 -97.675 -CX8 O2 O2 O O 0 0.221 7.043 -97.400 -CX8 C12 C12 C CR6 0 -0.658 7.675 -96.826 -CX8 C11 C11 C CR66 0 -0.930 9.105 -97.094 -CX8 C10 C10 C C 0 -1.656 9.864 -96.153 -CX8 C9 C9 C CR66 0 -2.126 9.266 -94.966 -CX8 C19 C19 C CR16 0 -2.836 10.019 -94.054 -CX8 C18 C18 C CR16 0 -3.095 11.375 -94.299 -CX8 C17 C17 C CR16 0 -2.649 11.966 -95.442 -CX8 C16 C16 C CR66 0 -1.918 11.237 -96.405 -CX8 C15 C15 C CR16 0 -1.433 11.802 -97.604 -CX8 C13 C13 C CR16 0 -0.477 9.701 -98.253 -CX8 C14 C14 C CR16 0 -0.733 11.056 -98.503 -CX8 N4 N4 N NR6 0 -1.418 7.096 -95.811 -CX8 C8 C8 C CR6 0 -1.846 7.836 -94.709 -CX8 O1 O1 O O 0 -1.908 7.333 -93.592 -CX8 C7 C7 C CH2 0 -1.820 5.667 -95.932 -CX8 C6 C6 C CH2 0 -3.080 5.442 -96.778 -CX8 C5 C5 C CH2 0 -4.390 5.628 -96.043 -CX8 N1 N1 N N -1 -5.135 6.825 -96.546 -CX8 C1 C1 C CH2 0 -6.335 7.256 -95.801 -CX8 C2 C2 C CH2 0 -7.033 8.368 -96.517 -CX8 N2 N2 N N -1 -6.126 9.527 -96.695 -CX8 C3 C3 C CH2 0 -6.496 10.504 -97.748 -CX8 C4 C4 C CH2 0 -5.287 11.236 -98.238 -CX8 N3 N3 N NH1 -1 -4.281 10.305 -98.692 -CX8 H1 H1 H H 0 -3.148 9.622 -93.263 -CX8 H2 H2 H H 0 -3.580 11.878 -93.671 -CX8 H3 H3 H H 0 -2.831 12.880 -95.595 -CX8 H4 H4 H H 0 -1.600 12.714 -97.786 -CX8 H5 H5 H H 0 0.007 9.196 -98.879 -CX8 H6 H6 H H 0 -0.420 11.452 -99.296 -CX8 H7 H7 H H 0 -1.083 5.162 -96.347 -CX8 H8 H8 H H 0 -1.957 5.287 -95.034 -CX8 H9 H9 H H 0 -3.055 6.052 -97.544 -CX8 H10 H10 H H 0 -3.055 4.532 -97.137 -CX8 H11 H11 H H 0 -4.228 5.720 -95.082 -CX8 H12 H12 H H 0 -4.940 4.829 -96.167 -CX8 H13 H13 H H 0 -6.071 7.557 -94.906 -CX8 H14 H14 H H 0 -6.948 6.497 -95.700 -CX8 H15 H15 H H 0 -7.341 8.045 -97.391 -CX8 H16 H16 H H 0 -7.818 8.648 -96.002 -CX8 H17 H17 H H 0 -6.921 10.041 -98.503 -CX8 H18 H18 H H 0 -7.142 11.144 -97.382 -CX8 H19 H19 H H 0 -5.534 11.848 -98.938 -CX8 H20 H20 H H 0 -4.944 11.806 -97.544 -CX8 H21 H21 H H 0 -4.275 10.182 -99.560 +CX8 PT1 PT1 PT PT 3.00 -5.244 8.125 -97.325 +CX8 O2 O2 O O 0 -0.207 6.804 -97.494 +CX8 C12 C12 C CR6 0 -0.773 7.733 -96.925 +CX8 C11 C11 C CR66 0 -0.430 9.145 -97.208 +CX8 C10 C10 C C 0 -1.106 10.187 -96.544 +CX8 C9 C9 C CR66 0 -2.113 9.898 -95.604 +CX8 C19 C19 C CR16 0 -2.764 10.934 -94.963 +CX8 C18 C18 C CR16 0 -2.433 12.267 -95.238 +CX8 C17 C17 C CR16 0 -1.462 12.561 -96.143 +CX8 C16 C16 C CR66 0 -0.768 11.539 -96.825 +CX8 C15 C15 C CR16 0 0.246 11.796 -97.772 +CX8 C13 C13 C CR16 0 0.554 9.448 -98.128 +CX8 C14 C14 C CR16 0 0.889 10.780 -98.406 +CX8 N4 N4 N NR6 0 -1.779 7.487 -95.982 +CX8 C8 C8 C CR6 0 -2.476 8.494 -95.304 +CX8 O1 O1 O O 0 -3.359 8.211 -94.501 +CX8 C7 C7 C CH2 0 -2.141 6.068 -95.695 +CX8 C6 C6 C CH2 0 -3.191 5.507 -96.667 +CX8 C5 C5 C CH2 0 -4.578 5.345 -96.088 +CX8 N1 N1 N N -1 -5.275 6.649 -95.828 +CX8 C1 C1 C CH2 0 -6.620 6.641 -95.198 +CX8 C2 C2 C CH2 0 -7.541 7.615 -95.874 +CX8 N2 N2 N N -1 -6.811 8.840 -96.267 +CX8 C3 C3 C CH2 0 -7.509 9.759 -97.195 +CX8 C4 C4 C CH2 0 -6.517 10.589 -97.951 +CX8 N3 N3 N NH1 -1 -5.533 9.753 -98.608 +CX8 H1 H1 H H 0 -3.437 10.746 -94.336 +CX8 H2 H2 H H 0 -2.885 12.962 -94.794 +CX8 H3 H3 H H 0 -1.248 13.463 -96.320 +CX8 H4 H4 H H 0 0.480 12.690 -97.968 +CX8 H5 H5 H H 0 1.007 8.756 -98.573 +CX8 H6 H6 H H 0 1.562 10.971 -99.034 +CX8 H7 H7 H H 0 -1.333 5.508 -95.757 +CX8 H8 H8 H H 0 -2.469 5.991 -94.769 +CX8 H9 H9 H H 0 -3.243 6.091 -97.450 +CX8 H10 H10 H H 0 -2.886 4.633 -96.985 +CX8 H11 H11 H H 0 -4.521 4.834 -95.255 +CX8 H12 H12 H H 0 -5.117 4.810 -96.705 +CX8 H13 H13 H H 0 -6.532 6.879 -94.252 +CX8 H14 H14 H H 0 -7.007 5.741 -95.250 +CX8 H15 H15 H H 0 -7.933 7.192 -96.668 +CX8 H16 H16 H H 0 -8.271 7.854 -95.265 +CX8 H17 H17 H H 0 -8.054 9.246 -97.831 +CX8 H18 H18 H H 0 -8.106 10.344 -96.684 +CX8 H19 H19 H H 0 -6.973 11.149 -98.587 +CX8 H20 H20 H H 0 -6.093 11.216 -97.357 +CX8 H21 H21 H H 0 -5.797 9.444 -99.385 loop_ _chem_comp_acedrg.comp_id @@ -130,9 +129,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -CX8 N3 PT1 SING n 2.1 0.05 2.1 0.05 -CX8 PT1 N2 SING n 2.1 0.05 2.1 0.05 -CX8 PT1 N1 SING n 2.1 0.05 2.1 0.05 +CX8 N3 PT1 SINGLE n 2.1 0.05 2.1 0.05 +CX8 PT1 N2 SINGLE n 2.1 0.05 2.1 0.05 +CX8 PT1 N1 SINGLE n 2.1 0.05 2.1 0.05 CX8 C13 C14 SINGLE y 1.401 0.0101 1.401 0.0101 CX8 C15 C14 DOUBLE y 1.361 0.0117 1.361 0.0117 CX8 C11 C13 DOUBLE y 1.377 0.0100 1.377 0.0100 @@ -191,6 +190,10 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd CX8 PT1 N3 C4 109.47 5.0 CX8 PT1 N3 H21 109.47 5.0 +CX8 PT1 N2 C3 109.47 5.0 +CX8 PT1 N2 C2 109.47 5.0 +CX8 PT1 N1 C5 109.47 5.0 +CX8 PT1 N1 C1 109.47 5.0 CX8 O2 C12 C11 122.813 1.50 CX8 O2 C12 N4 120.091 1.50 CX8 C11 C12 N4 117.096 1.50 @@ -275,9 +278,9 @@ CX8 C3 C4 H19 109.662 1.50 CX8 C3 C4 H20 109.662 1.50 CX8 H19 C4 H20 102.545 3.00 CX8 C4 N3 H21 113.646 3.00 -CX8 N1 PT1 N2 90.0 5.0 -CX8 N1 PT1 N3 180.0 5.0 -CX8 N2 PT1 N3 90.0 5.0 +CX8 N3 PT1 N2 90.0 5.0 +CX8 N3 PT1 N1 180.0 5.0 +CX8 N2 PT1 N1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -289,46 +292,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -CX8 const_25 C11 C13 C14 C15 0.000 0.0 1 -CX8 const_28 H5 C13 C14 H6 0.000 0.0 1 -CX8 sp2_sp2_17 C9 C8 N4 C12 0.000 5.0 1 -CX8 sp2_sp2_20 O1 C8 N4 C7 0.000 5.0 1 -CX8 sp2_sp3_17 C12 N4 C7 C6 -90.000 20.0 6 -CX8 sp3_sp3_19 C5 C6 C7 N4 180.000 10.0 3 -CX8 sp3_sp3_10 N1 C5 C6 C7 180.000 10.0 3 -CX8 sp2_sp3_8 C1 N1 C5 C6 120.000 20.0 6 -CX8 sp2_sp3_14 C5 N1 C1 C2 120.000 20.0 6 -CX8 sp3_sp3_28 N1 C1 C2 N2 180.000 10.0 3 -CX8 sp2_sp2_57 C11 C12 N4 C8 0.000 5.0 1 -CX8 sp2_sp2_60 O2 C12 N4 C7 0.000 5.0 1 -CX8 sp2_sp2_1 C10 C11 C12 N4 0.000 5.0 1 -CX8 sp2_sp2_4 C13 C11 C12 O2 0.000 5.0 1 -CX8 sp2_sp3_11 C3 N2 C2 C1 120.000 20.0 6 -CX8 sp2_sp3_5 C2 N2 C3 C4 120.000 20.0 6 -CX8 sp3_sp3_1 N2 C3 C4 N3 180.000 10.0 3 -CX8 sp2_sp3_2 H21 N3 C4 C3 120.000 20.0 6 -CX8 const_21 C10 C11 C13 C14 0.000 0.0 1 -CX8 const_24 C12 C11 C13 H5 0.000 0.0 1 -CX8 const_sp2_sp2_5 C16 C10 C11 C13 0.000 0.0 1 -CX8 const_sp2_sp2_8 C9 C10 C11 C12 0.000 0.0 1 -CX8 const_sp2_sp2_9 C11 C10 C9 C8 0.000 0.0 1 -CX8 const_12 C16 C10 C9 C19 0.000 0.0 1 -CX8 const_37 C11 C10 C16 C15 0.000 0.0 1 -CX8 const_40 C9 C10 C16 C17 0.000 0.0 1 -CX8 sp2_sp2_13 N4 C8 C9 C10 0.000 5.0 1 -CX8 sp2_sp2_16 O1 C8 C9 C19 0.000 5.0 1 -CX8 const_53 C18 C19 C9 C10 0.000 0.0 1 -CX8 const_56 H1 C19 C9 C8 0.000 0.0 1 -CX8 const_49 C17 C18 C19 C9 0.000 0.0 1 -CX8 const_52 H2 C18 C19 H1 0.000 0.0 1 -CX8 const_45 C16 C17 C18 C19 0.000 0.0 1 -CX8 const_48 H3 C17 C18 H2 0.000 0.0 1 -CX8 const_41 C10 C16 C17 C18 0.000 0.0 1 -CX8 const_44 C15 C16 C17 H3 0.000 0.0 1 -CX8 const_33 C14 C15 C16 C10 0.000 0.0 1 -CX8 const_36 H4 C15 C16 C17 0.000 0.0 1 -CX8 const_29 C13 C14 C15 C16 0.000 0.0 1 -CX8 const_32 H6 C14 C15 H4 0.000 0.0 1 +CX8 const_0 C11 C13 C14 C15 0.000 0.0 1 +CX8 sp2_sp2_1 O1 C8 N4 C7 0.000 5.0 1 +CX8 sp2_sp3_1 C12 N4 C7 C6 -90.000 20.0 6 +CX8 sp3_sp3_1 C5 C6 C7 N4 180.000 10.0 3 +CX8 sp3_sp3_2 N1 C5 C6 C7 180.000 10.0 3 +CX8 sp2_sp3_2 C1 N1 C5 C6 120.000 20.0 6 +CX8 sp2_sp3_3 C5 N1 C1 C2 120.000 20.0 6 +CX8 sp3_sp3_3 N1 C1 C2 N2 180.000 10.0 3 +CX8 sp2_sp2_2 O2 C12 N4 C7 0.000 5.0 1 +CX8 sp2_sp2_3 C13 C11 C12 O2 0.000 5.0 1 +CX8 sp2_sp3_4 C3 N2 C2 C1 120.000 20.0 6 +CX8 sp2_sp3_5 C2 N2 C3 C4 120.000 20.0 6 +CX8 sp3_sp3_4 N2 C3 C4 N3 180.000 10.0 3 +CX8 sp2_sp3_6 H21 N3 C4 C3 120.000 20.0 6 +CX8 const_1 C12 C11 C13 C14 180.000 0.0 1 +CX8 const_2 C16 C10 C11 C13 0.000 0.0 1 +CX8 const_3 C11 C10 C9 C8 0.000 0.0 1 +CX8 const_4 C11 C10 C16 C15 0.000 0.0 1 +CX8 sp2_sp2_4 O1 C8 C9 C10 180.000 5.0 1 +CX8 const_5 C18 C19 C9 C10 0.000 0.0 1 +CX8 const_6 C17 C18 C19 C9 0.000 0.0 1 +CX8 const_7 C16 C17 C18 C19 0.000 0.0 1 +CX8 const_8 C15 C16 C17 C18 180.000 0.0 1 +CX8 const_9 C14 C15 C16 C10 0.000 0.0 1 +CX8 const_10 C13 C14 C15 C16 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -401,14 +389,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CX8 acedrg 290 "dictionary generator" -CX8 acedrg_database 12 "data source" -CX8 rdkit 2019.09.1 "Chemoinformatics tool" -CX8 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -CX8 servalcat 0.4.62 'optimization tool' +CX8 acedrg 311 'dictionary generator' +CX8 'acedrg_database' 12 'data source' +CX8 rdkit 2019.09.1 'Chemoinformatics tool' +CX8 servalcat 0.4.93 'optimization tool' +CX8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/c/CZL.cif b/c/CZL.cif index 1dc95fba84..3851b4722a 100644 --- a/c/CZL.cif +++ b/c/CZL.cif @@ -13,29 +13,30 @@ data_comp_CZL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -CZL FE1 FE FE 0.00 9.298 41.227 5.638 -CZL FE2 FE FE 0.00 9.771 40.461 3.093 -CZL FE3 FE FE 0.00 10.884 39.488 4.270 -CZL FE4 FE FE 0.00 11.334 41.762 4.119 -CZL FE5 FE FE 0.00 12.331 40.543 2.222 -CZL FE6 FE FE 0.00 10.617 39.550 0.914 -CZL FE7 FE FE 0.00 12.217 38.176 2.674 -CZL FE8 FE FE 0.00 13.022 38.804 0.275 -CZL S1A S S -2.00 9.295 42.659 3.726 -CZL S1B S S -2.00 12.095 40.964 -0.070 -CZL S2A S S -2.00 8.602 39.228 4.695 -CZL S2B S S -2.00 8.404 40.209 1.223 -CZL S3A S S -2.00 13.200 42.567 2.980 -CZL S3B S S -2.00 11.147 37.345 0.854 -CZL S4A S S -2.00 11.586 40.733 6.117 -CZL S4B S S -2.00 14.223 39.165 2.292 -CZL S5A S S -2.00 11.700 37.370 4.798 +CZL FE1 FE1 FE FE 0.00 9.268 41.277 5.630 +CZL FE2 FE2 FE FE 0.00 8.914 40.606 3.109 +CZL FE3 FE3 FE FE 0.00 10.693 39.149 5.046 +CZL FE4 FE4 FE FE 0.00 11.383 41.937 4.214 +CZL FE5 FE5 FE FE 0.00 13.020 40.835 1.857 +CZL FE6 FE6 FE FE 0.00 10.540 39.511 0.767 +CZL FE7 FE7 FE FE 0.00 12.335 38.043 2.681 +CZL FE8 FE8 FE FE 0.00 13.008 38.758 0.244 +CZL S1A S1A S S -2.00 9.324 42.764 3.707 +CZL S1B S1B S S -2.00 12.029 40.942 -0.189 +CZL S2A S2A S S -2.00 8.431 39.153 4.792 +CZL S2B S2B S S -2.00 8.291 40.102 0.921 +CZL S3A S3A S S -2.00 13.271 42.769 3.132 +CZL S3B S3B S S -2.00 11.151 37.322 0.876 +CZL S4A S4A S S -2.00 11.593 40.879 6.218 +CZL S4B S4B S S -2.00 14.343 39.028 2.258 +CZL S5A S5A S S -2.00 11.890 37.165 4.793 loop_ _chem_comp_bond.comp_id @@ -76,11 +77,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -CZL acedrg 302 'dictionary generator' +CZL acedrg 311 'dictionary generator' CZL 'acedrg_database' 12 'data source' CZL rdkit 2019.09.1 'Chemoinformatics tool' -CZL servalcat 0.4.92 'optimization tool' -CZL metalCoord 0.1.51 'metal coordination analysis' +CZL metalCoord 0.1.63 'metal coordination analysis' +CZL servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -89,27 +90,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -CZL S2A FE1 S1A 101.535 5.0 -CZL S2A FE1 S4A 101.535 5.0 -CZL S1A FE1 S4A 101.532 5.0 -CZL S2A FE2 S1A 101.535 5.0 -CZL S2A FE2 S2B 101.532 5.0 -CZL S1A FE2 S2B 101.535 5.0 -CZL S2A FE3 S5A 101.535 5.0 -CZL S2A FE3 S4A 101.535 5.0 -CZL S5A FE3 S4A 101.532 5.0 -CZL S1A FE4 S3A 119.999 5.0 -CZL S1A FE4 S4A 120.001 5.0 -CZL S3A FE4 S4A 120.001 5.0 -CZL S1B FE5 S4B 101.535 5.0 -CZL S1B FE5 S3A 101.535 5.0 -CZL S4B FE5 S3A 101.532 5.0 -CZL S1B FE6 S3B 120.001 5.0 -CZL S1B FE6 S2B 119.999 5.0 -CZL S3B FE6 S2B 120.001 5.0 -CZL S3B FE7 S4B 119.999 5.0 -CZL S3B FE7 S5A 120.001 5.0 -CZL S4B FE7 S5A 120.001 5.0 -CZL S1B FE8 S3B 101.532 5.0 -CZL S1B FE8 S4B 101.535 5.0 -CZL S3B FE8 S4B 101.535 5.0 +CZL S2A FE1 S1A 101.54 5.0 +CZL S2A FE1 S4A 101.54 5.0 +CZL S1A FE1 S4A 101.53 5.0 +CZL S2A FE2 S1A 120.0 5.0 +CZL S2A FE2 S2B 120.0 5.0 +CZL S1A FE2 S2B 120.0 5.0 +CZL S2A FE3 S5A 120.0 5.0 +CZL S2A FE3 S4A 120.0 5.0 +CZL S5A FE3 S4A 120.0 5.0 +CZL S1A FE4 S3A 120.0 5.0 +CZL S1A FE4 S4A 120.0 5.0 +CZL S3A FE4 S4A 120.0 5.0 +CZL S1B FE5 S4B 120.0 5.0 +CZL S1B FE5 S3A 120.0 5.0 +CZL S4B FE5 S3A 120.0 5.0 +CZL S1B FE6 S3B 120.0 5.0 +CZL S1B FE6 S2B 120.0 5.0 +CZL S3B FE6 S2B 120.0 5.0 +CZL S3B FE7 S4B 120.0 5.0 +CZL S3B FE7 S5A 120.0 5.0 +CZL S4B FE7 S5A 120.0 5.0 +CZL S1B FE8 S3B 101.53 5.0 +CZL S1B FE8 S4B 101.54 5.0 +CZL S3B FE8 S4B 101.54 5.0 diff --git a/d/D0X.cif b/d/D0X.cif new file mode 100644 index 0000000000..472cf0bdcf --- /dev/null +++ b/d/D0X.cif @@ -0,0 +1,395 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D0X D0X "[Ru(eta(6)-p-cymene)Cl-2(pta)" NON-POLYMER 42 20 . + +data_comp_D0X +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D0X RU RU RU RU 6.00 1.470 -0.179 -2.737 +D0X C1 C1 C CH3 0 4.363 0.991 -4.001 +D0X C2 C2 C CR6 0 2.926 0.620 -4.182 +D0X C3 C3 C CR6 -1 1.909 1.571 -3.976 +D0X C4 C4 C CR6 -1 0.565 1.208 -4.154 +D0X C5 C5 C CR6 0 0.222 -0.099 -4.544 +D0X C6 C6 C CH1 0 -1.251 -0.445 -4.733 +D0X C7 C7 C CH3 0 -1.535 -1.017 -6.131 +D0X N1 N1 N N30 0 -1.606 0.834 1.179 +D0X C9 C9 C CR6 -1 1.254 -1.041 -4.756 +D0X N2 N2 N N30 0 -0.596 -1.424 1.339 +D0X C10 C10 C CR6 -1 2.595 -0.683 -4.589 +D0X C16 C16 C CH2 0 -1.235 1.068 -0.236 +D0X C17 C17 C CH2 0 -0.557 1.327 2.102 +D0X C18 C18 C CH2 0 1.370 0.777 0.705 +D0X N3 N3 N N30 0 0.714 0.571 2.014 +D0X P1 P1 P P1 -2 0.343 0.209 -0.746 +D0X C20 C20 C CH2 0 -0.105 -1.465 -0.055 +D0X C21 C21 C CH2 0 0.429 -0.864 2.251 +D0X C19 C19 C CH2 0 -1.826 -0.606 1.449 +D0X C8 C8 C CH3 0 -1.753 -1.387 -3.630 +D0X H1 H1 H H 0 4.852 0.232 -3.641 +D0X H2 H2 H H 0 4.432 1.740 -3.385 +D0X H3 H3 H H 0 4.744 1.242 -4.859 +D0X H6 H6 H H 0 -1.782 0.390 -4.656 +D0X H8 H8 H H 0 -2.495 -1.108 -6.260 +D0X H9 H9 H H 0 -1.112 -1.889 -6.225 +D0X H10 H10 H H 0 -1.177 -0.415 -6.805 +D0X H15 H15 H H 0 -1.124 2.038 -0.386 +D0X H16 H16 H H 0 -1.966 0.751 -0.819 +D0X H17 H17 H H 0 -0.894 1.287 3.028 +D0X H18 H18 H H 0 -0.384 2.279 1.920 +D0X H19 H19 H H 0 2.227 0.286 0.689 +D0X H20 H20 H H 0 1.567 1.738 0.588 +D0X H22 H22 H H 0 -0.801 -1.862 -0.633 +D0X H23 H23 H H 0 0.694 -2.043 -0.101 +D0X H24 H24 H H 0 1.263 -1.381 2.162 +D0X H25 H25 H H 0 0.134 -0.986 3.183 +D0X H26 H26 H H 0 -2.507 -0.955 0.828 +D0X H27 H27 H H 0 -2.206 -0.712 2.353 +D0X H4 H4 H H 0 -1.591 -0.982 -2.762 +D0X H5 H5 H H 0 -1.280 -2.236 -3.682 +D0X H7 H7 H H 0 -2.708 -1.542 -3.738 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D0X C1 C(C[6a]C[6a]2)(H)3 +D0X C2 C[6a](C[6a]C[6a])2(CH3){1|C<3>} +D0X C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +D0X C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +D0X C5 C[6a](C[6a]C[6a])2(CCCH){1|C<3>} +D0X C6 C(C[6a]C[6a]2)(CH3)2(H) +D0X C7 C(CC[6a]CH)(H)3 +D0X N1 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +D0X C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +D0X N2 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +D0X C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]){1|C<2>,1|C<4>} +D0X C16 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +D0X C17 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +D0X C18 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +D0X N3 N[3x6](C[6,6]N[3x6]HH)2(C[6,6]P[3x6]HH){3|C<4>} +D0X P1 P[3x6](C[6,6]N[3x6]HH)3{3|C<4>} +D0X C20 C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(H)2{2|N<3>,8|H<1>} +D0X C21 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +D0X C19 C[6,6](N[3x6]C[6,6]2)2(H)2{1|N<3>,1|P<3>,8|H<1>} +D0X C8 C(CC[6a]CH)(H)3 +D0X H1 H(CC[6a]HH) +D0X H2 H(CC[6a]HH) +D0X H3 H(CC[6a]HH) +D0X H6 H(CC[6a]CC) +D0X H8 H(CCHH) +D0X H9 H(CCHH) +D0X H10 H(CCHH) +D0X H15 H(C[6,6]N[3x6]P[3x6]H) +D0X H16 H(C[6,6]N[3x6]P[3x6]H) +D0X H17 H(C[6,6]N[3x6]2H) +D0X H18 H(C[6,6]N[3x6]2H) +D0X H19 H(C[6,6]N[3x6]P[3x6]H) +D0X H20 H(C[6,6]N[3x6]P[3x6]H) +D0X H22 H(C[6,6]N[3x6]P[3x6]H) +D0X H23 H(C[6,6]N[3x6]P[3x6]H) +D0X H24 H(C[6,6]N[3x6]2H) +D0X H25 H(C[6,6]N[3x6]2H) +D0X H26 H(C[6,6]N[3x6]2H) +D0X H27 H(C[6,6]N[3x6]2H) +D0X H4 H(CCHH) +D0X H5 H(CCHH) +D0X H7 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D0X C2 RU SINGLE n 2.21 0.03 2.21 0.03 +D0X C3 RU SINGLE n 2.2 0.02 2.2 0.02 +D0X C4 RU SINGLE n 2.2 0.03 2.2 0.03 +D0X C5 RU SINGLE n 2.2 0.03 2.2 0.03 +D0X C9 RU SINGLE n 2.22 0.03 2.22 0.03 +D0X C10 RU SINGLE n 2.24 0.02 2.24 0.02 +D0X P1 RU SINGLE n 2.32 0.01 2.32 0.01 +D0X C1 C2 SINGLE n 1.494 0.0100 1.494 0.0100 +D0X C2 C3 DOUBLE y 1.391 0.0200 1.391 0.0200 +D0X C2 C10 SINGLE y 1.391 0.0200 1.391 0.0200 +D0X C3 C4 SINGLE y 1.391 0.0200 1.391 0.0200 +D0X C4 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +D0X C5 C6 SINGLE n 1.519 0.0100 1.519 0.0100 +D0X C5 C9 SINGLE y 1.391 0.0200 1.391 0.0200 +D0X C6 C7 SINGLE n 1.526 0.0144 1.526 0.0144 +D0X N1 C16 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X N1 C17 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X N1 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X C9 C10 DOUBLE y 1.391 0.0200 1.391 0.0200 +D0X N2 C20 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X N2 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X N2 C19 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X C16 P1 SINGLE n 1.860 0.0100 1.860 0.0100 +D0X C17 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X C18 N3 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X C18 P1 SINGLE n 1.860 0.0100 1.860 0.0100 +D0X N3 C21 SINGLE n 1.468 0.0100 1.468 0.0100 +D0X P1 C20 SINGLE n 1.860 0.0100 1.860 0.0100 +D0X C6 C8 SINGLE n 1.526 0.0144 1.526 0.0144 +D0X C1 H1 SINGLE n 1.092 0.0100 0.972 0.0144 +D0X C1 H2 SINGLE n 1.092 0.0100 0.972 0.0144 +D0X C1 H3 SINGLE n 1.092 0.0100 0.972 0.0144 +D0X C6 H6 SINGLE n 1.092 0.0100 0.993 0.0145 +D0X C7 H8 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C7 H9 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C7 H10 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C16 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C16 H16 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C17 H17 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C17 H18 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C18 H19 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C18 H20 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C20 H22 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C20 H23 SINGLE n 1.092 0.0100 0.987 0.0100 +D0X C21 H24 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C21 H25 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C19 H26 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C19 H27 SINGLE n 1.092 0.0100 0.984 0.0100 +D0X C8 H4 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C8 H5 SINGLE n 1.092 0.0100 0.972 0.0148 +D0X C8 H7 SINGLE n 1.092 0.0100 0.972 0.0148 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D0X RU P1 C16 109.47 5.0 +D0X RU P1 C18 109.47 5.0 +D0X RU P1 C20 109.47 5.0 +D0X C2 C1 H1 109.492 1.50 +D0X C2 C1 H2 109.492 1.50 +D0X C2 C1 H3 109.492 1.50 +D0X H1 C1 H2 109.334 1.91 +D0X H1 C1 H3 109.334 1.91 +D0X H2 C1 H3 109.334 1.91 +D0X C1 C2 C3 120.000 3.00 +D0X C1 C2 C10 120.000 3.00 +D0X C3 C2 C10 120.000 3.00 +D0X C2 C3 C4 120.000 3.00 +D0X C3 C4 C5 120.000 3.00 +D0X C4 C5 C6 120.000 3.00 +D0X C4 C5 C9 120.000 3.00 +D0X C6 C5 C9 120.000 3.00 +D0X C5 C6 C7 111.565 3.00 +D0X C5 C6 C8 111.565 3.00 +D0X C5 C6 H6 109.144 1.50 +D0X C7 C6 C8 110.205 1.68 +D0X C7 C6 H6 107.636 1.50 +D0X C8 C6 H6 107.636 1.50 +D0X C6 C7 H8 109.530 1.50 +D0X C6 C7 H9 109.530 1.50 +D0X C6 C7 H10 109.530 1.50 +D0X H8 C7 H9 109.394 1.50 +D0X H8 C7 H10 109.394 1.50 +D0X H9 C7 H10 109.394 1.50 +D0X C16 N1 C17 110.960 1.50 +D0X C16 N1 C19 110.960 1.50 +D0X C17 N1 C19 108.432 1.50 +D0X C5 C9 C10 120.000 3.00 +D0X C20 N2 C21 110.960 1.50 +D0X C20 N2 C19 110.960 1.50 +D0X C21 N2 C19 108.432 1.50 +D0X C2 C10 C9 120.000 3.00 +D0X N1 C16 P1 113.988 1.50 +D0X N1 C16 H15 108.491 1.50 +D0X N1 C16 H16 108.491 1.50 +D0X P1 C16 H15 107.377 2.51 +D0X P1 C16 H16 107.377 2.51 +D0X H15 C16 H16 108.112 3.00 +D0X N1 C17 N3 114.257 1.50 +D0X N1 C17 H17 108.669 1.50 +D0X N1 C17 H18 108.669 1.50 +D0X N3 C17 H17 108.669 1.50 +D0X N3 C17 H18 108.669 1.50 +D0X H17 C17 H18 108.293 3.00 +D0X N3 C18 P1 113.988 1.50 +D0X N3 C18 H19 108.491 1.50 +D0X N3 C18 H20 108.491 1.50 +D0X P1 C18 H19 107.377 2.51 +D0X P1 C18 H20 107.377 2.51 +D0X H19 C18 H20 108.112 3.00 +D0X C17 N3 C18 110.960 1.50 +D0X C17 N3 C21 108.432 1.50 +D0X C18 N3 C21 110.960 1.50 +D0X C16 P1 C18 95.997 1.50 +D0X C16 P1 C20 95.997 1.50 +D0X C18 P1 C20 95.997 1.50 +D0X N2 C20 P1 113.988 1.50 +D0X N2 C20 H22 108.491 1.50 +D0X N2 C20 H23 108.491 1.50 +D0X P1 C20 H22 107.377 2.51 +D0X P1 C20 H23 107.377 2.51 +D0X H22 C20 H23 108.112 3.00 +D0X N2 C21 N3 114.257 1.50 +D0X N2 C21 H24 108.669 1.50 +D0X N2 C21 H25 108.669 1.50 +D0X N3 C21 H24 108.669 1.50 +D0X N3 C21 H25 108.669 1.50 +D0X H24 C21 H25 108.293 3.00 +D0X N1 C19 N2 114.257 1.50 +D0X N1 C19 H26 108.669 1.50 +D0X N1 C19 H27 108.669 1.50 +D0X N2 C19 H26 108.669 1.50 +D0X N2 C19 H27 108.669 1.50 +D0X H26 C19 H27 108.293 3.00 +D0X C6 C8 H4 109.530 1.50 +D0X C6 C8 H5 109.530 1.50 +D0X C6 C8 H7 109.530 1.50 +D0X H4 C8 H5 109.394 1.50 +D0X H4 C8 H7 109.394 1.50 +D0X H5 C8 H7 109.394 1.50 +D0X C9 RU C3 79.77 1.54 +D0X C9 RU C4 67.35 1.3 +D0X C9 RU C5 37.6 0.6 +D0X C9 RU C2 67.19 0.75 +D0X C9 RU P1 144.37 16.83 +D0X C9 RU C10 36.75 0.88 +D0X C3 RU C4 37.67 1.06 +D0X C3 RU C5 68.13 1.4 +D0X C3 RU C2 37.58 0.63 +D0X C3 RU P1 102.26 10.8 +D0X C3 RU C10 67.04 0.72 +D0X C4 RU C5 37.59 0.92 +D0X C4 RU C2 67.69 1.4 +D0X C4 RU P1 93.88 3.33 +D0X C4 RU C10 79.0 1.07 +D0X C5 RU C2 80.33 1.65 +D0X C5 RU P1 110.86 12.37 +D0X C5 RU C10 67.11 0.79 +D0X C2 RU P1 131.61 16.72 +D0X C2 RU C10 37.13 0.87 +D0X P1 RU C10 158.02 6.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +D0X sp2_sp3_1 C3 C2 C1 H1 150.000 20.0 6 +D0X sp3_sp3_1 N1 C16 P1 C18 -60.000 10.0 3 +D0X sp3_sp3_2 N1 C17 N3 C18 60.000 10.0 3 +D0X sp3_sp3_3 P1 C18 N3 C17 -60.000 10.0 3 +D0X sp3_sp3_4 N3 C18 P1 C16 60.000 10.0 3 +D0X sp3_sp3_5 N2 C21 N3 C17 60.000 10.0 3 +D0X sp3_sp3_6 N2 C20 P1 C16 60.000 10.0 3 +D0X const_0 C9 C10 C2 C1 180.000 0.0 1 +D0X const_1 C1 C2 C3 C4 180.000 0.0 1 +D0X const_2 C2 C3 C4 C5 0.000 0.0 1 +D0X const_3 C3 C4 C5 C6 180.000 0.0 1 +D0X sp2_sp3_2 C4 C5 C6 C7 -90.000 20.0 6 +D0X const_4 C6 C5 C9 C10 180.000 0.0 1 +D0X sp3_sp3_7 C7 C6 C8 H4 180.000 10.0 3 +D0X sp3_sp3_8 C8 C6 C7 H8 60.000 10.0 3 +D0X sp3_sp3_9 P1 C16 N1 C17 60.000 10.0 3 +D0X sp3_sp3_10 N3 C17 N1 C16 60.000 10.0 3 +D0X sp3_sp3_11 N2 C19 N1 C16 180.000 10.0 3 +D0X const_5 C2 C10 C9 C5 0.000 0.0 1 +D0X sp3_sp3_12 P1 C20 N2 C21 -60.000 10.0 3 +D0X sp3_sp3_13 N3 C21 N2 C20 -60.000 10.0 3 +D0X sp3_sp3_14 N1 C19 N2 C20 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +D0X chir_1 C6 C5 C7 C8 both +D0X chir_2 N1 C16 C17 C19 both +D0X chir_3 N2 C20 C21 C19 both +D0X chir_4 N3 C18 C17 C21 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +D0X plan-1 C1 0.020 +D0X plan-1 C10 0.020 +D0X plan-1 C2 0.020 +D0X plan-1 C3 0.020 +D0X plan-1 C4 0.020 +D0X plan-1 C5 0.020 +D0X plan-1 C6 0.020 +D0X plan-1 C9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D0X ring-1 C2 YES +D0X ring-1 C3 YES +D0X ring-1 C4 YES +D0X ring-1 C5 YES +D0X ring-1 C9 YES +D0X ring-1 C10 YES +D0X ring-2 N1 NO +D0X ring-2 C16 NO +D0X ring-2 C17 NO +D0X ring-2 C18 NO +D0X ring-2 N3 NO +D0X ring-2 P1 NO +D0X ring-3 N1 NO +D0X ring-3 N2 NO +D0X ring-3 C16 NO +D0X ring-3 P1 NO +D0X ring-3 C20 NO +D0X ring-3 C19 NO +D0X ring-4 N1 NO +D0X ring-4 N2 NO +D0X ring-4 C17 NO +D0X ring-4 N3 NO +D0X ring-4 C21 NO +D0X ring-4 C19 NO +D0X ring-5 N2 NO +D0X ring-5 C18 NO +D0X ring-5 N3 NO +D0X ring-5 P1 NO +D0X ring-5 C20 NO +D0X ring-5 C21 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D0X acedrg 311 'dictionary generator' +D0X 'acedrg_database' 12 'data source' +D0X rdkit 2019.09.1 'Chemoinformatics tool' +D0X servalcat 0.4.93 'optimization tool' +D0X metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/D1O.cif b/d/D1O.cif new file mode 100644 index 0000000000..c3864dd318 --- /dev/null +++ b/d/D1O.cif @@ -0,0 +1,228 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D1O D1O "tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II)" NON-POLYMER 28 14 . + +data_comp_D1O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D1O RH1 RH1 RH RH 4.00 12.334 5.646 20.086 +D1O RH2 RH2 RH RH 4.00 11.322 7.390 20.912 +D1O C1 C1 C CH1 0 14.155 7.286 22.145 +D1O C2 C2 C CH3 0 14.924 7.504 23.374 +D1O C3 C3 C CH1 0 13.144 8.589 18.789 +D1O C4 C4 C CH3 0 13.298 9.270 17.500 +D1O C5 C5 C CH1 0 10.195 4.848 22.174 +D1O C6 C6 C CH3 0 9.800 4.046 23.336 +D1O O1 O1 O OC -1 13.716 5.951 22.002 +D1O O2 O2 O OC -1 13.007 8.115 22.066 +D1O O3 O3 O O -1 11.086 5.095 18.164 +D1O O4 O4 O O -1 9.540 6.965 19.877 +D1O O0 O0 O OC -1 11.129 4.178 21.347 +D1O O9 O9 O OC -1 10.763 6.095 22.546 +D1O O7 O7 O OC -1 13.577 7.239 18.740 +D1O O8 O8 O OC -1 11.804 8.619 19.248 +D1O H1 H1 H H 0 14.732 7.498 21.390 +D1O H2 H2 H H 0 15.718 6.946 23.360 +D1O H3 H3 H H 0 14.377 7.273 24.142 +D1O H4 H4 H H 0 15.184 8.438 23.430 +D1O H5 H5 H H 0 13.695 9.057 19.440 +D1O H6 H6 H H 0 12.752 8.825 16.832 +D1O H7 H7 H H 0 14.231 9.240 17.230 +D1O H8 H8 H H 0 13.015 10.195 17.588 +D1O H9 H9 H H 0 9.392 5.016 21.653 +D1O H10 H10 H H 0 10.582 3.860 23.882 +D1O H11 H11 H H 0 9.410 3.210 23.032 +D1O H12 H12 H H 0 9.147 4.538 23.860 +D1O H13 H13 H H 0 10.302 4.813 18.400 +D1O H14 H14 H H 0 8.864 7.088 20.404 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D1O C1 C(CH3)(H)(O)2 +D1O C2 C(CHOO)(H)3 +D1O C3 C(CH3)(H)(O)2 +D1O C4 C(CHOO)(H)3 +D1O C5 C(CH3)(H)(O)2 +D1O C6 C(CHOO)(H)3 +D1O O1 O(CCHO) +D1O O2 O(CCHO) +D1O O3 O(H) +D1O O4 O(H) +D1O O0 O(CCHO) +D1O O9 O(CCHO) +D1O O7 O(CCHO) +D1O O8 O(CCHO) +D1O H1 H(CCOO) +D1O H2 H(CCHH) +D1O H3 H(CCHH) +D1O H4 H(CCHH) +D1O H5 H(CCOO) +D1O H6 H(CCHH) +D1O H7 H(CCHH) +D1O H8 H(CCHH) +D1O H9 H(CCOO) +D1O H10 H(CCHH) +D1O H11 H(CCHH) +D1O H12 H(CCHH) +D1O H13 H(O) +D1O H14 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D1O O3 RH1 SINGLE n 2.29 0.16 2.29 0.16 +D1O O7 RH1 SINGLE n 2.29 0.16 2.29 0.16 +D1O O8 RH2 SINGLE n 2.09 0.08 2.09 0.08 +D1O O4 RH2 SINGLE n 2.09 0.08 2.09 0.08 +D1O RH1 O0 SINGLE n 2.29 0.16 2.29 0.16 +D1O RH1 O1 SINGLE n 2.29 0.16 2.29 0.16 +D1O RH2 O2 SINGLE n 2.09 0.08 2.09 0.08 +D1O RH2 O9 SINGLE n 2.09 0.08 2.09 0.08 +D1O C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 +D1O C3 O7 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C3 O8 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C5 O0 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C1 O1 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C5 O9 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C5 C6 SINGLE n 1.467 0.0200 1.467 0.0200 +D1O C1 O2 SINGLE n 1.416 0.0200 1.416 0.0200 +D1O C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 +D1O C1 H1 SINGLE n 1.092 0.0100 0.973 0.0153 +D1O C2 H2 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C2 H3 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C2 H4 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C3 H5 SINGLE n 1.092 0.0100 0.973 0.0153 +D1O C4 H6 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C4 H7 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C4 H8 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C5 H9 SINGLE n 1.092 0.0100 0.973 0.0153 +D1O C6 H10 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C6 H11 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O C6 H12 SINGLE n 1.092 0.0100 0.971 0.0142 +D1O O3 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +D1O O4 H14 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D1O RH1 O3 H13 109.47 5.0 +D1O RH1 O7 C3 109.47 5.0 +D1O RH1 O0 C5 109.47 5.0 +D1O RH1 O1 C1 109.47 5.0 +D1O RH2 O8 C3 109.47 5.0 +D1O RH2 O4 H14 109.47 5.0 +D1O RH2 O2 C1 109.47 5.0 +D1O RH2 O9 C5 109.47 5.0 +D1O O1 C1 O2 107.236 3.00 +D1O O1 C1 C2 113.213 3.00 +D1O O1 C1 H1 109.287 3.00 +D1O O2 C1 C2 113.213 3.00 +D1O O2 C1 H1 109.287 3.00 +D1O C2 C1 H1 109.125 3.00 +D1O C1 C2 H2 109.125 3.00 +D1O C1 C2 H3 109.125 3.00 +D1O C1 C2 H4 109.125 3.00 +D1O H2 C2 H3 109.512 1.50 +D1O H2 C2 H4 109.512 1.50 +D1O H3 C2 H4 109.512 1.50 +D1O C4 C3 O7 113.213 3.00 +D1O C4 C3 O8 113.213 3.00 +D1O C4 C3 H5 109.125 3.00 +D1O O7 C3 O8 107.236 3.00 +D1O O7 C3 H5 109.287 3.00 +D1O O8 C3 H5 109.287 3.00 +D1O C3 C4 H6 109.125 3.00 +D1O C3 C4 H7 109.125 3.00 +D1O C3 C4 H8 109.125 3.00 +D1O H6 C4 H7 109.512 1.50 +D1O H6 C4 H8 109.512 1.50 +D1O H7 C4 H8 109.512 1.50 +D1O O0 C5 O9 107.236 3.00 +D1O O0 C5 C6 113.213 3.00 +D1O O0 C5 H9 109.287 3.00 +D1O O9 C5 C6 113.213 3.00 +D1O O9 C5 H9 109.287 3.00 +D1O C6 C5 H9 109.125 3.00 +D1O C5 C6 H10 109.125 3.00 +D1O C5 C6 H11 109.125 3.00 +D1O C5 C6 H12 109.125 3.00 +D1O H10 C6 H11 109.512 1.50 +D1O H10 C6 H12 109.512 1.50 +D1O H11 C6 H12 109.512 1.50 +D1O O3 RH1 O7 90.0 5.0 +D1O O3 RH1 O0 90.0 5.0 +D1O O3 RH1 O1 180.0 5.0 +D1O O7 RH1 O0 180.0 5.0 +D1O O7 RH1 O1 90.0 5.0 +D1O O0 RH1 O1 90.0 5.0 +D1O O4 RH2 O8 90.0 5.0 +D1O O4 RH2 O2 180.0 5.0 +D1O O4 RH2 O9 90.0 5.0 +D1O O8 RH2 O2 90.0 5.0 +D1O O8 RH2 O9 180.0 5.0 +D1O O2 RH2 O9 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +D1O sp3_sp3_1 O1 C1 C2 H2 60.000 10.0 3 +D1O sp3_sp3_2 O7 C3 C4 H6 60.000 10.0 3 +D1O sp3_sp3_3 O0 C5 C6 H10 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +D1O chir_1 C1 O1 O2 C2 both +D1O chir_2 C3 O7 O8 C4 both +D1O chir_3 C5 O0 O9 C6 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D1O acedrg 311 'dictionary generator' +D1O 'acedrg_database' 12 'data source' +D1O rdkit 2019.09.1 'Chemoinformatics tool' +D1O servalcat 0.4.93 'optimization tool' +D1O metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/D3I.cif b/d/D3I.cif index b4d2233237..1d36eacb88 100644 --- a/d/D3I.cif +++ b/d/D3I.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level D3I D3I "octaaqua-dirhodium (II, II) fragment" NON-POLYMER 4 2 . data_comp_D3I - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,12 +20,12 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D3I RH3 RH3 RH RH 2.00 28.868 -11.448 18.050 -D3I RH4 RH4 RH RH 0.00 29.435 -13.919 17.745 -D3I O14 O14 O O -1 30.612 -10.621 18.852 -D3I O15 O15 O O -1 29.461 -11.850 16.086 -D3I H1 H1 H H 0 30.402 -10.017 19.436 -D3I H2 H2 H H 0 28.759 -11.952 15.588 +D3I RH4 RH4 RH RH 0.00 29.409 -13.941 17.756 +D3I RH3 RH3 RH RH 2.00 28.820 -11.489 18.035 +D3I O14 O14 O O -1 30.557 -11.017 19.097 +D3I O15 O15 O O -1 29.470 -11.289 16.059 +D3I H1 H1 H H 0 30.343 -10.676 19.863 +D3I H2 H2 H H 0 28.784 -11.235 15.533 loop_ _chem_comp_acedrg.comp_id @@ -47,8 +46,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D3I RH3 O14 SING n 2.09 0.08 2.09 0.08 -D3I RH3 O15 SING n 2.09 0.08 2.09 0.08 +D3I RH3 O14 SINGLE n 2.09 0.08 2.09 0.08 +D3I RH3 O15 SINGLE n 2.09 0.08 2.09 0.08 D3I O14 H1 SINGLE n 0.972 0.0180 0.866 0.0200 D3I O15 H2 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -59,23 +58,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D3I RH3 O14 H1 109.47 5.0 -D3I RH3 O15 H2 109.47 5.0 -D3I O15 RH3 O14 101.532 5.0 +D3I RH3 O14 H1 109.47 5.0 +D3I RH3 O15 H2 109.47 5.0 +D3I O15 RH3 O14 101.53 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -D3I acedrg 290 "dictionary generator" -D3I acedrg_database 12 "data source" -D3I rdkit 2019.09.1 "Chemoinformatics tool" -D3I servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D3I servalcat 0.4.62 'optimization tool' +D3I acedrg 311 'dictionary generator' +D3I 'acedrg_database' 12 'data source' +D3I rdkit 2019.09.1 'Chemoinformatics tool' +D3I servalcat 0.4.93 'optimization tool' +D3I metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/D5A.cif b/d/D5A.cif index 55a28dac8c..414d091a03 100644 --- a/d/D5A.cif +++ b/d/D5A.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level D5A D5A "trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)" NON-POLYMER 25 14 . data_comp_D5A - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,33 +20,33 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D5A RH3 RH3 RH RH 3.00 48.267 15.459 -7.133 -D5A RH4 RH4 RH RH 4.00 46.170 13.852 -6.625 -D5A O9 O9 O O -1 49.382 14.332 -8.481 -D5A O12 O12 O O 0 48.969 14.324 -5.529 -D5A O14 O14 O O -1 47.576 16.624 -8.713 -D5A O15 O15 O O -1 46.565 13.254 -8.804 -D5A O13 O13 O O -1 45.750 14.371 -4.421 -D5A O11 O11 O OC -1 47.862 12.458 -5.964 -D5A O10 O10 O O -1 47.201 16.649 -5.801 -D5A C1 C1 C C 0 48.921 13.096 -5.768 -D5A C2 C2 C CH3 0 50.213 12.328 -5.815 -D5A N1 N1 N NRD5 -1 44.590 15.132 -7.246 -D5A N2 N2 N NRD5 0 42.871 16.553 -7.212 -D5A C3 C3 C CR15 0 43.745 15.843 -6.468 -D5A C4 C4 C CR15 0 43.187 16.269 -8.510 -D5A C5 C5 C CR15 0 44.219 15.415 -8.531 -D5A H3 H3 H H 0 49.007 14.360 -9.261 -D5A H12 H12 H H 0 46.765 16.882 -8.551 -D5A H2 H2 H H 0 45.830 12.968 -9.162 -D5A H1 H1 H H 0 44.924 14.189 -4.234 -D5A H11 H11 H H 0 46.465 16.914 -6.173 -D5A H5 H5 H H 0 50.955 12.922 -5.626 -D5A H6 H6 H H 0 50.330 11.941 -6.696 -D5A H7 H7 H H 0 50.195 11.619 -5.155 -D5A H8 H8 H H 0 43.764 15.844 -5.528 -D5A H9 H9 H H 0 42.749 16.618 -9.268 -D5A H10 H10 H H 0 44.626 15.066 -9.306 +D5A RH3 RH3 RH RH 3.00 48.256 15.407 -7.242 +D5A RH4 RH4 RH RH 4.00 46.205 13.736 -6.584 +D5A O9 O9 O O -1 49.440 14.201 -8.455 +D5A O12 O12 O O 0 48.805 14.314 -5.551 +D5A O14 O14 O O -1 47.714 16.515 -8.918 +D5A O15 O15 O O -1 46.580 13.182 -8.490 +D5A O13 O13 O O -1 45.861 14.234 -4.655 +D5A O11 O11 O OC -1 47.654 12.470 -5.969 +D5A O10 O10 O O -1 47.085 16.639 -6.041 +D5A C1 C1 C C 0 48.723 13.078 -5.738 +D5A C2 C2 C CH3 0 49.985 12.262 -5.674 +D5A N1 N1 N NRD5 -1 44.683 15.032 -7.230 +D5A N2 N2 N NRD5 0 42.985 16.481 -7.227 +D5A C3 C3 C CR15 0 43.843 15.766 -6.468 +D5A C4 C4 C CR15 0 43.307 16.178 -8.519 +D5A C5 C5 C CR15 0 44.325 15.309 -8.522 +D5A H3 H3 H H 0 49.044 14.078 -9.215 +D5A H12 H12 H H 0 46.874 16.722 -8.871 +D5A H2 H2 H H 0 45.882 12.791 -8.820 +D5A H1 H1 H H 0 45.053 14.010 -4.438 +D5A H11 H11 H H 0 46.496 17.046 -6.528 +D5A H5 H5 H H 0 50.741 12.842 -5.494 +D5A H6 H6 H H 0 50.123 11.810 -6.520 +D5A H7 H7 H H 0 49.911 11.603 -4.968 +D5A H8 H8 H H 0 43.853 15.778 -5.529 +D5A H9 H9 H H 0 42.880 16.526 -9.284 +D5A H10 H10 H H 0 44.731 14.945 -9.290 loop_ _chem_comp_acedrg.comp_id @@ -89,14 +88,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D5A O9 RH3 SING n 2.08 0.05 2.08 0.05 -D5A RH3 O12 SING n 2.08 0.05 2.08 0.05 -D5A RH3 O14 SING n 2.08 0.05 2.08 0.05 -D5A RH3 O10 SING n 2.08 0.05 2.08 0.05 -D5A O15 RH4 SING n 2.29 0.16 2.29 0.16 -D5A RH4 O13 SING n 2.29 0.16 2.29 0.16 -D5A RH4 O11 SING n 2.29 0.16 2.29 0.16 -D5A RH4 N1 SING n 2.1 0.1 2.1 0.1 +D5A O9 RH3 SINGLE n 2.08 0.05 2.08 0.05 +D5A RH3 O12 SINGLE n 2.08 0.05 2.08 0.05 +D5A RH3 O14 SINGLE n 2.08 0.05 2.08 0.05 +D5A RH3 O10 SINGLE n 2.08 0.05 2.08 0.05 +D5A O15 RH4 SINGLE n 2.02 0.05 2.02 0.05 +D5A RH4 O13 SINGLE n 2.02 0.05 2.02 0.05 +D5A RH4 O11 SINGLE n 2.02 0.05 2.02 0.05 +D5A RH4 N1 SINGLE n 2.06 0.07 2.06 0.07 D5A O12 C1 DOUBLE n 1.251 0.0200 1.251 0.0200 D5A O11 C1 SINGLE n 1.251 0.0200 1.251 0.0200 D5A C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 @@ -124,45 +123,47 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -D5A RH3 O9 H3 109.47 5.0 -D5A RH3 O12 C1 109.47 5.0 -D5A RH3 O14 H12 109.47 5.0 -D5A RH3 O10 H11 109.47 5.0 -D5A RH4 O15 H2 109.47 5.0 -D5A RH4 O13 H1 109.47 5.0 -D5A RH4 O11 C1 109.47 5.0 -D5A O12 C1 O11 124.069 3.00 -D5A O12 C1 C2 117.966 3.00 -D5A O11 C1 C2 117.966 3.00 -D5A C1 C2 H5 109.683 1.50 -D5A C1 C2 H6 109.683 1.50 -D5A C1 C2 H7 109.683 1.50 -D5A H5 C2 H6 109.386 2.29 -D5A H5 C2 H7 109.386 2.29 -D5A H6 C2 H7 109.386 2.29 -D5A C3 N1 C5 104.411 3.00 -D5A C3 N2 C4 104.411 3.00 -D5A N1 C3 N2 110.895 1.58 -D5A N1 C3 H8 124.553 1.50 -D5A N2 C3 H8 124.553 1.50 -D5A N2 C4 C5 110.142 3.00 -D5A N2 C4 H9 124.507 2.79 -D5A C5 C4 H9 125.351 1.50 -D5A N1 C5 C4 110.142 3.00 -D5A N1 C5 H10 124.507 2.79 -D5A C4 C5 H10 125.351 1.50 -D5A O9 RH3 O12 90.0 5.0 -D5A O9 RH3 O14 90.0 5.0 -D5A O9 RH3 O10 180.0 5.0 -D5A O12 RH3 O14 180.0 5.0 -D5A O12 RH3 O10 90.0 5.0 -D5A O14 RH3 O10 90.0 5.0 -D5A N1 RH4 O15 90.0 5.0 -D5A N1 RH4 O11 180.0 5.0 -D5A N1 RH4 O13 90.0 5.0 -D5A O15 RH4 O11 90.0 5.0 -D5A O15 RH4 O13 180.0 5.0 -D5A O11 RH4 O13 90.0 5.0 +D5A RH3 O9 H3 109.47 5.0 +D5A RH3 O12 C1 109.47 5.0 +D5A RH3 O14 H12 109.47 5.0 +D5A RH3 O10 H11 109.47 5.0 +D5A RH4 O15 H2 109.47 5.0 +D5A RH4 O13 H1 109.47 5.0 +D5A RH4 O11 C1 109.47 5.0 +D5A RH4 N1 C3 127.7945 5.0 +D5A RH4 N1 C5 127.7945 5.0 +D5A O12 C1 O11 124.069 3.00 +D5A O12 C1 C2 117.966 3.00 +D5A O11 C1 C2 117.966 3.00 +D5A C1 C2 H5 109.683 1.50 +D5A C1 C2 H6 109.683 1.50 +D5A C1 C2 H7 109.683 1.50 +D5A H5 C2 H6 109.386 2.29 +D5A H5 C2 H7 109.386 2.29 +D5A H6 C2 H7 109.386 2.29 +D5A C3 N1 C5 104.411 3.00 +D5A C3 N2 C4 104.411 3.00 +D5A N1 C3 N2 110.895 1.58 +D5A N1 C3 H8 124.553 1.50 +D5A N2 C3 H8 124.553 1.50 +D5A N2 C4 C5 110.142 3.00 +D5A N2 C4 H9 124.507 2.79 +D5A C5 C4 H9 125.351 1.50 +D5A N1 C5 C4 110.142 3.00 +D5A N1 C5 H10 124.507 2.79 +D5A C4 C5 H10 125.351 1.50 +D5A O9 RH3 O12 90.0 5.0 +D5A O9 RH3 O14 90.0 5.0 +D5A O9 RH3 O10 180.0 5.0 +D5A O12 RH3 O14 180.0 5.0 +D5A O12 RH3 O10 90.0 5.0 +D5A O14 RH3 O10 90.0 5.0 +D5A O15 RH4 O13 180.0 5.0 +D5A O15 RH4 O11 90.0 5.0 +D5A O15 RH4 N1 90.0 5.0 +D5A O13 RH4 O11 90.0 5.0 +D5A O13 RH4 N1 90.0 5.0 +D5A O11 RH4 N1 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -174,19 +175,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -D5A const_sp2_sp2_3 N1 C3 N2 C4 0.000 0.0 1 -D5A const_sp2_sp2_5 C5 C4 N2 C3 0.000 0.0 1 -D5A const_sp2_sp2_7 N2 C4 C5 N1 0.000 0.0 1 -D5A const_10 H9 C4 C5 H10 0.000 0.0 1 -D5A sp2_sp3_1 O12 C1 C2 H5 0.000 20.0 6 -D5A const_sp2_sp2_1 N2 C3 N1 C5 0.000 0.0 1 -D5A const_11 C4 C5 N1 C3 0.000 0.0 1 +D5A const_0 N1 C3 N2 C4 0.000 0.0 1 +D5A const_1 C5 C4 N2 C3 0.000 0.0 1 +D5A const_2 N2 C4 C5 N1 0.000 0.0 1 +D5A sp2_sp3_1 O12 C1 C2 H5 0.000 20.0 6 +D5A const_3 N2 C3 N1 C5 0.000 0.0 1 +D5A const_4 C4 C5 N1 C3 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +D5A plan-3 RH4 0.060 +D5A plan-3 N1 0.060 +D5A plan-3 C3 0.060 +D5A plan-3 C5 0.060 D5A plan-1 C3 0.020 D5A plan-1 C4 0.020 D5A plan-1 C5 0.020 @@ -216,14 +220,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -D5A acedrg 290 "dictionary generator" -D5A acedrg_database 12 "data source" -D5A rdkit 2019.09.1 "Chemoinformatics tool" -D5A servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -D5A servalcat 0.4.62 'optimization tool' +D5A acedrg 311 'dictionary generator' +D5A 'acedrg_database' 12 'data source' +D5A rdkit 2019.09.1 'Chemoinformatics tool' +D5A servalcat 0.4.93 'optimization tool' +D5A metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/D6N.cif b/d/D6N.cif index 8bd0ff35c1..21dfdc35a2 100644 --- a/d/D6N.cif +++ b/d/D6N.cif @@ -13,29 +13,30 @@ data_comp_D6N loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -D6N FE1 FE FE 0.00 111.013 0.204 98.309 -D6N S1A S S -2.00 108.829 0.192 97.470 -D6N S2A S S -2.00 111.522 2.472 98.579 -D6N S4A S S -2.00 111.094 -0.736 100.450 -D6N FE2 FE FE 0.00 109.194 2.240 98.542 -D6N FE3 FE FE 0.00 110.824 1.582 100.627 -D6N FE4 FE FE 0.00 108.917 -0.212 99.774 -D6N CX C C -4.00 108.752 1.727 100.508 -D6N S5A S S -2.00 111.416 2.768 102.555 -D6N FE5 FE FE 0.00 107.089 1.019 101.538 -D6N FE6 FE FE 0.00 107.476 3.347 100.238 -D6N FE7 FE FE 0.00 109.092 2.761 102.281 -D6N S1B S S -2.00 105.394 2.490 100.876 -D6N S3B S S -2.00 108.116 4.854 101.909 -D6N S4B S S -2.00 107.749 1.507 103.730 -D6N V1 V V 0.00 106.421 3.395 102.908 -D6N N2B N N -3.00 107.949 3.829 98.323 +D6N FE1 FE1 FE FE 0.00 111.355 0.788 98.045 +D6N S1A S1A S S -2.00 109.139 0.277 97.234 +D6N S2A S2A S S -2.00 111.118 2.949 98.906 +D6N S4A S4A S S -2.00 111.646 -0.460 100.055 +D6N FE2 FE2 FE FE 0.00 109.007 1.959 98.874 +D6N FE3 FE3 FE FE 0.00 110.602 1.477 100.527 +D6N FE4 FE4 FE FE 0.00 109.546 -0.011 99.415 +D6N CX CX C C -4.00 108.562 1.263 100.608 +D6N S5A S5A S S -2.00 111.251 2.290 102.523 +D6N FE5 FE5 FE FE 0.00 107.102 1.849 101.850 +D6N FE6 FE6 FE FE 0.00 107.729 2.932 100.148 +D6N FE7 FE7 FE FE 0.00 109.080 2.636 102.045 +D6N S1B S1B S S -2.00 105.491 3.051 100.868 +D6N S3B S3B S S -2.00 108.814 4.706 101.205 +D6N S4B S4B S S -2.00 107.801 2.464 103.889 +D6N V1 V1 V V 0.00 106.907 4.168 102.473 +D6N N2B N2B N N -3.00 107.842 3.107 98.477 loop_ _chem_comp_bond.comp_id @@ -46,41 +47,86 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -D6N FE1 S1A SING 2.340 0.04 2.340 0.04 -D6N FE1 S2A SING 2.340 0.04 2.340 0.04 -D6N FE1 S4A SING 2.340 0.04 2.340 0.04 -D6N S1A FE2 SING 2.340 0.04 2.340 0.04 -D6N S1A FE4 SING 2.340 0.04 2.340 0.04 -D6N S2A FE2 SING 2.340 0.04 2.340 0.04 -D6N S2A FE3 SING 2.340 0.04 2.340 0.04 -D6N S4A FE3 SING 2.340 0.04 2.340 0.04 -D6N S4A FE4 SING 2.340 0.04 2.340 0.04 -D6N FE2 CX SING 2.080 0.04 2.080 0.04 -D6N FE2 N2B SING 2.030 0.04 2.030 0.04 -D6N FE3 CX SING 2.080 0.04 2.080 0.04 -D6N FE3 S5A SING 2.340 0.04 2.340 0.04 -D6N FE4 CX SING 2.080 0.04 2.080 0.04 -D6N CX FE5 SING 2.080 0.04 2.080 0.04 -D6N CX FE6 SING 2.080 0.04 2.080 0.04 -D6N CX FE7 SING 2.080 0.04 2.080 0.04 -D6N S5A FE7 SING 2.340 0.04 2.340 0.04 -D6N FE5 S1B SING 2.340 0.04 2.340 0.04 -D6N FE5 S4B SING 2.340 0.04 2.340 0.04 -D6N FE6 S1B SING 2.340 0.04 2.340 0.04 -D6N FE6 S3B SING 2.340 0.04 2.340 0.04 -D6N FE6 N2B SING 2.030 0.04 2.030 0.04 -D6N FE7 S3B SING 2.340 0.04 2.340 0.04 -D6N FE7 S4B SING 2.340 0.04 2.340 0.04 -D6N S1B V1 SING 2.450 0.04 2.450 0.04 -D6N S3B V1 SING 2.450 0.04 2.450 0.04 -D6N S4B V1 SING 2.450 0.04 2.450 0.04 +D6N FE1 S1A SING 2.33 0.1 2.33 0.1 +D6N FE1 S2A SING 2.33 0.1 2.33 0.1 +D6N FE1 S4A SING 2.33 0.1 2.33 0.1 +D6N S1A FE2 SING 2.33 0.06 2.33 0.06 +D6N S1A FE4 SING 2.3 0.07 2.3 0.07 +D6N S2A FE2 SING 2.33 0.06 2.33 0.06 +D6N S2A FE3 SING 2.25 0.01 2.25 0.01 +D6N S4A FE3 SING 2.25 0.01 2.25 0.01 +D6N S4A FE4 SING 2.3 0.07 2.3 0.07 +D6N FE2 CX SING 1.88 0.08 1.88 0.08 +D6N FE2 N2B SING 1.68 0.03 1.68 0.03 +D6N FE3 CX SING 2.04 0.06 2.04 0.06 +D6N FE3 S5A SING 2.25 0.01 2.25 0.01 +D6N FE4 CX SING 2.07 0.06 2.07 0.06 +D6N CX FE5 SING 2.07 0.06 2.07 0.06 +D6N CX FE6 SING 1.88 0.08 1.88 0.08 +D6N CX FE7 SING 2.04 0.06 2.04 0.06 +D6N S5A FE7 SING 2.25 0.01 2.25 0.01 +D6N FE5 S1B SING 2.3 0.07 2.3 0.07 +D6N FE5 S4B SING 2.3 0.07 2.3 0.07 +D6N FE6 S1B SING 2.33 0.06 2.33 0.06 +D6N FE6 S3B SING 2.33 0.06 2.33 0.06 +D6N FE6 N2B SING 1.68 0.03 1.68 0.03 +D6N FE7 S3B SING 2.25 0.01 2.25 0.01 +D6N FE7 S4B SING 2.25 0.01 2.25 0.01 +D6N S1B V1 SING 2.35 0.09 2.35 0.09 +D6N S3B V1 SING 2.35 0.09 2.35 0.09 +D6N S4B V1 SING 2.35 0.09 2.35 0.09 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -D6N acedrg 302 "dictionary generator" -D6N acedrg_database 12 "data source" -D6N rdkit 2019.09.1 "Chemoinformatics tool" -D6N servalcat 0.4.92 'optimization tool' +D6N acedrg 311 'dictionary generator' +D6N 'acedrg_database' 12 'data source' +D6N rdkit 2019.09.1 'Chemoinformatics tool' +D6N metalCoord 0.1.63 'metal coordination analysis' +D6N servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D6N S1A FE1 S2A 101.54 5.0 +D6N S1A FE1 S4A 101.53 5.0 +D6N S2A FE1 S4A 101.54 5.0 +D6N S1A FE2 S2A 109.47 5.0 +D6N S1A FE2 CX 109.47 5.0 +D6N S1A FE2 N2B 109.47 5.0 +D6N S2A FE2 CX 109.47 5.0 +D6N S2A FE2 N2B 109.47 5.0 +D6N CX FE2 N2B 109.47 5.0 +D6N S2A FE3 S4A 109.47 5.0 +D6N S2A FE3 CX 109.47 5.0 +D6N S2A FE3 S5A 109.47 5.0 +D6N S4A FE3 CX 109.47 5.0 +D6N S4A FE3 S5A 109.47 5.0 +D6N CX FE3 S5A 109.47 5.0 +D6N S1A FE4 S4A 120.0 5.0 +D6N S1A FE4 CX 120.0 5.0 +D6N S4A FE4 CX 120.0 5.0 +D6N CX FE5 S1B 120.0 5.0 +D6N CX FE5 S4B 120.0 5.0 +D6N S1B FE5 S4B 120.0 5.0 +D6N CX FE6 S1B 109.47 5.0 +D6N CX FE6 S3B 109.47 5.0 +D6N CX FE6 N2B 109.47 5.0 +D6N S1B FE6 S3B 109.47 5.0 +D6N S1B FE6 N2B 109.47 5.0 +D6N S3B FE6 N2B 109.47 5.0 +D6N CX FE7 S5A 109.47 5.0 +D6N CX FE7 S3B 109.47 5.0 +D6N CX FE7 S4B 109.47 5.0 +D6N S5A FE7 S3B 109.47 5.0 +D6N S5A FE7 S4B 109.47 5.0 +D6N S3B FE7 S4B 109.47 5.0 +D6N S1B V1 S3B 101.53 5.0 +D6N S1B V1 S4B 101.54 5.0 +D6N S3B V1 S4B 101.54 5.0 diff --git a/d/D7Z.cif b/d/D7Z.cif new file mode 100644 index 0000000000..a273ad0785 --- /dev/null +++ b/d/D7Z.cif @@ -0,0 +1,216 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +D7Z D7Z PtCl2(1(R),2(R)-DACH) NON-POLYMER 22 10 . + +data_comp_D7Z +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +D7Z PT8 PT8 PT PT 4.00 -0.672 -0.069 -0.016 +D7Z C3 C3 C CH2 0 3.166 0.019 -1.480 +D7Z C6 C6 C CH2 0 3.157 -0.122 1.473 +D7Z N1 N1 N NH1 -1 0.713 0.015 1.438 +D7Z C1 C1 C CH1 0 1.894 -0.411 0.676 +D7Z C2 C2 C CH1 0 1.894 0.294 -0.691 +D7Z C4 C4 C CH2 0 4.453 0.303 -0.683 +D7Z C5 C5 C CH2 0 4.452 -0.390 0.685 +D7Z N2 N2 N NH1 -1 0.723 -0.145 -1.461 +D7Z CL1 CL1 CL CL -1 -1.961 1.869 -0.127 +D7Z CL2 CL2 CL CL -1 -1.951 -2.014 0.086 +D7Z H1 H1 H H 0 3.162 0.574 -2.286 +D7Z H2 H2 H H 0 3.167 -0.918 -1.766 +D7Z H3 H3 H H 0 3.154 -0.677 2.279 +D7Z H4 H4 H H 0 3.145 0.815 1.760 +D7Z H5 H5 H H 0 0.448 -0.446 2.135 +D7Z H6 H6 H H 0 1.836 -1.385 0.525 +D7Z H7 H7 H H 0 1.825 1.267 -0.541 +D7Z H8 H8 H H 0 4.546 1.272 -0.554 +D7Z H9 H9 H H 0 5.227 -0.007 -1.201 +D7Z H10 H10 H H 0 4.558 -1.358 0.556 +D7Z H11 H11 H H 0 5.220 -0.071 1.208 +D7Z H12 H12 H H 0 0.459 0.311 -2.161 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +D7Z C3 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,3|H<1>} +D7Z C6 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<2>,3|H<1>} +D7Z N1 N(C[6]C[6]2H)(H) +D7Z C1 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NH)(H){1|C<4>,4|H<1>} +D7Z C2 C[6](C[6]C[6]HH)(C[6]C[6]HN)(NH)(H){1|C<4>,4|H<1>} +D7Z C4 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +D7Z C5 C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} +D7Z N2 N(C[6]C[6]2H)(H) +D7Z CL1 Cl +D7Z CL2 Cl +D7Z H1 H(C[6]C[6]2H) +D7Z H2 H(C[6]C[6]2H) +D7Z H3 H(C[6]C[6]2H) +D7Z H4 H(C[6]C[6]2H) +D7Z H5 H(NC[6]) +D7Z H6 H(C[6]C[6]2N) +D7Z H7 H(C[6]C[6]2N) +D7Z H8 H(C[6]C[6]2H) +D7Z H9 H(C[6]C[6]2H) +D7Z H10 H(C[6]C[6]2H) +D7Z H11 H(C[6]C[6]2H) +D7Z H12 H(NC[6]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +D7Z N1 PT8 SINGLE n 2.05 0.06 2.05 0.06 +D7Z N2 PT8 SINGLE n 2.05 0.06 2.05 0.06 +D7Z PT8 CL1 SINGLE n 2.33 0.04 2.33 0.04 +D7Z PT8 CL2 SINGLE n 2.33 0.04 2.33 0.04 +D7Z C3 C2 SINGLE n 1.513 0.0111 1.513 0.0111 +D7Z C3 C4 SINGLE n 1.516 0.0200 1.516 0.0200 +D7Z C6 C1 SINGLE n 1.513 0.0111 1.513 0.0111 +D7Z C6 C5 SINGLE n 1.516 0.0200 1.516 0.0200 +D7Z N1 C1 SINGLE n 1.465 0.0169 1.465 0.0169 +D7Z C1 C2 SINGLE n 1.521 0.0143 1.521 0.0143 +D7Z C2 N2 SINGLE n 1.465 0.0169 1.465 0.0169 +D7Z C4 C5 SINGLE n 1.510 0.0200 1.510 0.0200 +D7Z C3 H1 SINGLE n 1.092 0.0100 0.979 0.0146 +D7Z C3 H2 SINGLE n 1.092 0.0100 0.979 0.0146 +D7Z C6 H3 SINGLE n 1.092 0.0100 0.979 0.0146 +D7Z C6 H4 SINGLE n 1.092 0.0100 0.979 0.0146 +D7Z N1 H5 SINGLE n 1.013 0.0120 0.876 0.0200 +D7Z C1 H6 SINGLE n 1.092 0.0100 0.987 0.0177 +D7Z C2 H7 SINGLE n 1.092 0.0100 0.987 0.0177 +D7Z C4 H8 SINGLE n 1.092 0.0100 0.982 0.0118 +D7Z C4 H9 SINGLE n 1.092 0.0100 0.982 0.0118 +D7Z C5 H10 SINGLE n 1.092 0.0100 0.982 0.0118 +D7Z C5 H11 SINGLE n 1.092 0.0100 0.982 0.0118 +D7Z N2 H12 SINGLE n 1.013 0.0120 0.876 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +D7Z PT8 N1 C1 109.47 5.0 +D7Z PT8 N1 H5 109.47 5.0 +D7Z PT8 N2 C2 109.47 5.0 +D7Z PT8 N2 H12 109.47 5.0 +D7Z C2 C3 C4 111.445 3.00 +D7Z C2 C3 H1 109.253 1.50 +D7Z C2 C3 H2 109.253 1.50 +D7Z C4 C3 H1 109.465 1.50 +D7Z C4 C3 H2 109.465 1.50 +D7Z H1 C3 H2 108.064 1.50 +D7Z C1 C6 C5 111.445 3.00 +D7Z C1 C6 H3 109.253 1.50 +D7Z C1 C6 H4 109.253 1.50 +D7Z C5 C6 H3 109.465 1.50 +D7Z C5 C6 H4 109.465 1.50 +D7Z H3 C6 H4 108.064 1.50 +D7Z C1 N1 H5 120.000 3.00 +D7Z C6 C1 N1 109.347 3.00 +D7Z C6 C1 C2 110.930 1.64 +D7Z C6 C1 H6 108.989 3.00 +D7Z N1 C1 C2 109.347 3.00 +D7Z N1 C1 H6 109.077 2.01 +D7Z C2 C1 H6 108.870 3.00 +D7Z C3 C2 C1 110.930 1.64 +D7Z C3 C2 N2 109.347 3.00 +D7Z C3 C2 H7 108.989 3.00 +D7Z C1 C2 N2 109.347 3.00 +D7Z C1 C2 H7 108.870 3.00 +D7Z N2 C2 H7 109.077 2.01 +D7Z C3 C4 C5 111.327 1.50 +D7Z C3 C4 H8 109.346 1.50 +D7Z C3 C4 H9 109.346 1.50 +D7Z C5 C4 H8 109.360 1.50 +D7Z C5 C4 H9 109.360 1.50 +D7Z H8 C4 H9 108.037 1.50 +D7Z C6 C5 C4 111.327 1.50 +D7Z C6 C5 H10 109.346 1.50 +D7Z C6 C5 H11 109.346 1.50 +D7Z C4 C5 H10 109.360 1.50 +D7Z C4 C5 H11 109.360 1.50 +D7Z H10 C5 H11 108.037 1.50 +D7Z C2 N2 H12 120.000 3.00 +D7Z N1 PT8 N2 109.47 5.0 +D7Z N1 PT8 CL1 109.47 5.0 +D7Z N1 PT8 CL2 109.47 5.0 +D7Z N2 PT8 CL1 109.47 5.0 +D7Z N2 PT8 CL2 109.47 5.0 +D7Z CL1 PT8 CL2 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +D7Z sp3_sp3_1 N2 C2 C3 C4 -60.000 10.0 3 +D7Z sp3_sp3_2 C2 C3 C4 C5 180.000 10.0 3 +D7Z sp3_sp3_3 N1 C1 C6 C5 -60.000 10.0 3 +D7Z sp3_sp3_4 C4 C5 C6 C1 -60.000 10.0 3 +D7Z sp2_sp3_1 H5 N1 C1 C6 0.000 20.0 6 +D7Z sp3_sp3_5 N1 C1 C2 N2 -60.000 10.0 3 +D7Z sp2_sp3_2 H12 N2 C2 C3 0.000 20.0 6 +D7Z sp3_sp3_6 C3 C4 C5 C6 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +D7Z chir_1 C1 N1 C2 C6 negative +D7Z chir_2 C2 N2 C1 C3 negative + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +D7Z ring-1 C3 NO +D7Z ring-1 C6 NO +D7Z ring-1 C1 NO +D7Z ring-1 C2 NO +D7Z ring-1 C4 NO +D7Z ring-1 C5 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +D7Z acedrg 311 'dictionary generator' +D7Z 'acedrg_database' 12 'data source' +D7Z rdkit 2019.09.1 'Chemoinformatics tool' +D7Z servalcat 0.4.93 'optimization tool' +D7Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DAA.cif b/d/DAA.cif index 404a161955..523e871e09 100644 --- a/d/DAA.cif +++ b/d/DAA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DAA DAA "8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE" NON-POLYMER 37 19 . data_comp_DAA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,44 +20,44 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAA AL AL AL AL 4.00 0.192 25.013 13.562 -DAA CA CA C CH2 0 -6.694 28.050 8.311 -DAA C C C C 0 -6.556 28.403 6.840 -DAA OI1 OI1 O O 0 -7.046 27.623 5.997 -DAA OI2 OI2 O OC -1 -5.958 29.457 6.538 -DAA CB CB C CH2 0 -5.477 27.349 8.900 -DAA CG CG C CH2 0 -5.641 26.875 10.352 -DAA CD CD C CH2 0 -4.430 26.153 10.939 -DAA CE CE C CH2 0 -4.588 25.504 12.325 -DAA CZ CZ C CH1 0 -3.513 24.431 12.719 -DAA CH CH C CH1 0 -3.776 22.944 12.270 -DAA CS CS C CH3 0 -4.844 22.224 13.113 -DAA N1 N1 N NH1 0 -3.162 24.530 14.146 -DAA CN1 CN1 C C 0 -1.923 24.308 14.707 -DAA O11 O11 O OC -1 -0.973 23.830 14.009 -DAA O12 O12 O O 0 -1.800 24.567 15.944 -DAA N2 N2 N N32 0 -2.523 22.159 12.187 -DAA F1 F1 F F -1 0.390 26.112 14.816 -DAA F2 F2 F F -1 1.655 24.245 13.256 -DAA F3 F3 F F -1 -0.306 25.822 12.177 -DAA HCA1 HCA1 H H 0 -7.481 27.473 8.419 -DAA HCA2 HCA2 H H 0 -6.859 28.876 8.814 -DAA HCB1 HCB1 H H 0 -4.708 27.959 8.857 -DAA HCB2 HCB2 H H 0 -5.261 26.570 8.342 -DAA HCG1 HCG1 H H 0 -6.416 26.273 10.399 -DAA HCG2 HCG2 H H 0 -5.841 27.655 10.915 -DAA HCD1 HCD1 H H 0 -3.689 26.797 10.994 -DAA HCD2 HCD2 H H 0 -4.153 25.454 10.305 -DAA HCE1 HCE1 H H 0 -5.477 25.090 12.371 -DAA HCE2 HCE2 H H 0 -4.568 26.220 12.995 -DAA HCZ HCZ H H 0 -2.698 24.661 12.207 -DAA HCH HCH H H 0 -4.125 22.989 11.348 -DAA HCS1 HCS1 H H 0 -4.970 21.322 12.772 -DAA HCS2 HCS2 H H 0 -5.686 22.707 13.059 -DAA HCS3 HCS3 H H 0 -4.556 22.177 14.040 -DAA HN1 HN1 H H 0 -3.787 24.765 14.694 -DAA HN21 HN21 H H 0 -2.674 21.322 11.930 -DAA HN22 HN22 H H 0 -1.961 22.510 11.596 +DAA AL AL AL AL 4.00 0.166 24.450 13.587 +DAA CA CA C CH2 0 -6.682 28.050 8.353 +DAA C C C C 0 -6.592 28.390 6.876 +DAA OI1 OI1 O O 0 -7.280 27.725 6.073 +DAA OI2 OI2 O OC -1 -5.834 29.320 6.526 +DAA CB CB C CH2 0 -5.510 27.233 8.884 +DAA CG CG C CH2 0 -5.656 26.760 10.337 +DAA CD CD C CH2 0 -4.415 26.101 10.934 +DAA CE CE C CH2 0 -4.540 25.480 12.338 +DAA CZ CZ C CH1 0 -3.499 24.372 12.703 +DAA CH CH C CH1 0 -3.776 22.898 12.215 +DAA CS CS C CH3 0 -4.936 22.194 12.944 +DAA N1 N1 N NH1 0 -3.157 24.452 14.134 +DAA CN1 CN1 C C 0 -2.009 24.970 14.693 +DAA O11 O11 O OC -1 -1.123 25.525 13.970 +DAA O12 O12 O O 0 -1.890 24.859 15.952 +DAA N2 N2 N N32 0 -2.533 22.093 12.203 +DAA F1 F1 F F -1 0.406 23.360 14.843 +DAA F2 F2 F F -1 -0.198 23.611 12.178 +DAA F3 F3 F F -1 1.569 25.343 13.352 +DAA HCA1 HCA1 H H 0 -7.515 27.553 8.507 +DAA HCA2 HCA2 H H 0 -6.739 28.887 8.861 +DAA HCB1 HCB1 H H 0 -4.691 27.771 8.810 +DAA HCB2 HCB2 H H 0 -5.390 26.442 8.313 +DAA HCG1 HCG1 H H 0 -6.401 26.120 10.382 +DAA HCG2 HCG2 H H 0 -5.897 27.530 10.897 +DAA HCD1 HCD1 H H 0 -3.700 26.774 10.969 +DAA HCD2 HCD2 H H 0 -4.114 25.398 10.315 +DAA HCE1 HCE1 H H 0 -5.443 25.106 12.432 +DAA HCE2 HCE2 H H 0 -4.459 26.205 12.994 +DAA HCZ HCZ H H 0 -2.678 24.586 12.193 +DAA HCH HCH H H 0 -4.046 22.978 11.270 +DAA HCS1 HCS1 H H 0 -5.040 21.294 12.594 +DAA HCS2 HCS2 H H 0 -5.761 22.690 12.804 +DAA HCS3 HCS3 H H 0 -4.744 22.148 13.896 +DAA HN1 HN1 H H 0 -3.750 24.178 14.696 +DAA HN21 HN21 H H 0 -2.657 21.305 11.811 +DAA HN22 HN22 H H 0 -2.216 21.950 13.021 loop_ _chem_comp_tree.comp_id @@ -157,10 +156,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAA O11 AL SING n 1.72 0.02 1.72 0.02 -DAA AL F1 SING n 1.68 0.02 1.68 0.02 -DAA AL F2 SING n 1.68 0.02 1.68 0.02 -DAA AL F3 SING n 1.68 0.02 1.68 0.02 +DAA O11 AL SINGLE n 1.72 0.02 1.72 0.02 +DAA AL F1 SINGLE n 1.68 0.02 1.68 0.02 +DAA AL F2 SINGLE n 1.68 0.02 1.68 0.02 +DAA AL F3 SINGLE n 1.68 0.02 1.68 0.02 DAA CA C SINGLE n 1.518 0.0135 1.518 0.0135 DAA CA CB SINGLE n 1.517 0.0200 1.517 0.0200 DAA C OI1 DOUBLE n 1.249 0.0161 1.249 0.0161 @@ -263,12 +262,12 @@ DAA O11 CN1 O12 123.596 1.50 DAA CH N2 HN21 110.021 3.00 DAA CH N2 HN22 110.021 3.00 DAA HN21 N2 HN22 108.140 3.00 -DAA O11 AL F2 109.471 5.0 -DAA O11 AL F3 109.471 5.0 -DAA O11 AL F1 109.471 5.0 -DAA F2 AL F3 109.471 5.0 -DAA F2 AL F1 109.471 5.0 -DAA F3 AL F1 109.471 5.0 +DAA O11 AL F2 109.47 5.0 +DAA O11 AL F3 109.47 5.0 +DAA O11 AL F1 109.47 5.0 +DAA F2 AL F3 109.47 5.0 +DAA F2 AL F1 109.47 5.0 +DAA F3 AL F1 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -280,18 +279,17 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAA sp2_sp3_2 OI1 C CA CB 120.000 20.0 6 -DAA sp3_sp3_1 C CA CB CG 180.000 10.0 3 -DAA sp2_sp2_1 O11 CN1 N1 CZ 180.000 5.0 2 -DAA sp2_sp2_4 O12 CN1 N1 HN1 180.000 5.0 2 -DAA sp3_sp3_10 CA CB CG CD 180.000 10.0 3 -DAA sp3_sp3_19 CE CD CG CB 180.000 10.0 3 -DAA sp3_sp3_28 CG CD CE CZ 180.000 10.0 3 -DAA sp3_sp3_37 CD CE CZ CH 180.000 10.0 3 -DAA sp2_sp3_7 CN1 N1 CZ CE 0.000 20.0 6 -DAA sp3_sp3_46 CS CH CZ CE 180.000 10.0 3 -DAA sp3_sp3_55 CZ CH CS HCS1 180.000 10.0 3 -DAA sp3_sp3_64 CZ CH N2 HN21 180.000 10.0 3 +DAA sp2_sp3_1 OI1 C CA CB 120.000 20.0 6 +DAA sp3_sp3_1 C CA CB CG 180.000 10.0 3 +DAA sp2_sp2_1 O11 CN1 N1 CZ 180.000 5.0 2 +DAA sp3_sp3_2 CA CB CG CD 180.000 10.0 3 +DAA sp3_sp3_3 CE CD CG CB 180.000 10.0 3 +DAA sp3_sp3_4 CG CD CE CZ 180.000 10.0 3 +DAA sp3_sp3_5 CD CE CZ CH 180.000 10.0 3 +DAA sp2_sp3_2 CN1 N1 CZ CE 0.000 20.0 6 +DAA sp3_sp3_6 CS CH CZ CE 180.000 10.0 3 +DAA sp3_sp3_7 CZ CH CS HCS1 180.000 10.0 3 +DAA sp3_sp3_8 CZ CH N2 HN21 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -327,14 +325,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DAA acedrg 290 "dictionary generator" -DAA acedrg_database 12 "data source" -DAA rdkit 2019.09.1 "Chemoinformatics tool" -DAA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DAA servalcat 0.4.62 'optimization tool' +DAA acedrg 311 'dictionary generator' +DAA 'acedrg_database' 12 'data source' +DAA rdkit 2019.09.1 'Chemoinformatics tool' +DAA servalcat 0.4.93 'optimization tool' +DAA metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DAE.cif b/d/DAE.cif index d637f20f9b..676b22be0a 100644 --- a/d/DAE.cif +++ b/d/DAE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DAE DAE "O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFLUORIDE" NON-POLYMER 35 27 . data_comp_DAE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,42 +20,42 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAE BE BE BE BE 4.00 33.885 57.513 22.665 -DAE F1 F1 F F -1 32.475 57.585 23.303 -DAE F2 F2 F F -1 34.354 58.959 22.361 -DAE F3 F3 F F -1 34.853 56.878 23.702 -DAE PB PB P P 0 34.812 55.607 21.034 -DAE OB1 OB1 O O 0 34.602 54.398 21.924 -DAE OB2 OB2 O OP -1 34.966 55.235 19.572 -DAE OB3 OB3 O OP -1 33.766 56.685 21.255 -DAE OA3 OA3 O O2 0 36.228 56.253 21.482 -DAE PA PA P P 0 37.036 57.536 20.969 -DAE OA1 OA1 O OP -1 36.259 58.156 19.865 -DAE OA2 OA2 O O 0 37.414 58.370 22.138 -DAE OE2 OE2 O O2 0 38.346 56.824 20.401 -DAE NA3 NA3 N NH1 0 41.268 56.837 20.952 -DAE CA2 CA2 C CH2 0 40.490 57.936 20.396 -DAE CA1 CA1 C CH2 0 39.283 57.526 19.587 -DAE C1 C1 C CR6 0 42.535 56.506 20.609 -DAE C6 C6 C CR16 0 43.544 56.579 21.605 -DAE C5 C5 C CR16 0 44.865 56.320 21.312 -DAE C4 C4 C CR6 0 45.230 56.020 20.007 -DAE C3 C3 C CR16 0 44.315 55.974 18.993 -DAE C2 C2 C CR6 0 42.987 56.257 19.268 -DAE N4 N4 N NH0 1 46.636 55.751 19.702 -DAE O4A O4A O O 0 47.036 54.600 19.787 -DAE O4B O4B O OC -1 47.347 56.691 19.378 -DAE N2 N2 N NH0 1 42.089 56.148 18.138 -DAE O2A O2A O O 0 41.943 57.119 17.411 -DAE O2B O2B O OC -1 41.516 55.084 17.952 -DAE HNA1 HNA1 H H 0 40.986 56.528 21.720 -DAE HA21 HA21 H H 0 41.076 58.482 19.824 -DAE HA22 HA22 H H 0 40.186 58.509 21.136 -DAE HA11 HA11 H H 0 38.859 58.329 19.204 -DAE HA12 HA12 H H 0 39.565 56.950 18.842 -DAE H6 H6 H H 0 43.299 56.783 22.492 -DAE H5 H5 H H 0 45.513 56.348 21.999 -DAE H3 H3 H H 0 44.575 55.770 18.116 +DAE BE BE BE BE 4.00 32.923 58.209 22.852 +DAE F1 F1 F F -1 31.711 57.244 22.771 +DAE F2 F2 F F -1 32.681 59.424 21.921 +DAE F3 F3 F F -1 33.070 58.713 24.311 +DAE PB PB P P 0 34.161 56.803 21.045 +DAE OB1 OB1 O O 0 33.498 55.441 21.096 +DAE OB2 OB2 O OP -1 33.521 57.726 20.027 +DAE OB3 OB3 O OP -1 34.294 57.440 22.415 +DAE OA3 OA3 O O2 0 35.673 56.545 20.524 +DAE PA PA P P 0 36.779 57.511 19.886 +DAE OA1 OA1 O OP -1 36.835 57.272 18.421 +DAE OA2 OA2 O O 0 36.551 58.893 20.380 +DAE OE2 OE2 O O2 0 38.091 56.917 20.568 +DAE NA3 NA3 N NH1 0 41.475 56.190 20.579 +DAE CA2 CA2 C CH2 0 40.412 56.951 21.235 +DAE CA1 CA1 C CH2 0 39.367 57.482 20.278 +DAE C1 C1 C CR6 0 42.839 56.260 20.639 +DAE C6 C6 C CR16 0 43.509 57.175 21.510 +DAE C5 C5 C CR16 0 44.881 57.246 21.572 +DAE C4 C4 C CR6 0 45.658 56.415 20.771 +DAE C3 C3 C CR16 0 45.076 55.517 19.913 +DAE C2 C2 C CR6 0 43.690 55.425 19.833 +DAE N4 N4 N NH0 1 47.132 56.499 20.843 +DAE O4A O4A O O 0 47.808 55.762 20.137 +DAE O4B O4B O OC -1 47.644 57.306 21.609 +DAE N2 N2 N NH0 1 43.154 54.444 18.895 +DAE O2A O2A O O 0 41.940 54.337 18.791 +DAE O2B O2B O OC -1 43.914 53.748 18.233 +DAE HNA1 HNA1 H H 0 41.181 55.547 20.059 +DAE HA21 HA21 H H 0 40.797 57.713 21.722 +DAE HA22 HA22 H H 0 39.971 56.371 21.897 +DAE HA11 HA11 H H 0 39.317 58.462 20.359 +DAE HA12 HA12 H H 0 39.620 57.262 19.353 +DAE H6 H6 H H 0 43.006 57.744 22.061 +DAE H5 H5 H H 0 45.284 57.863 22.161 +DAE H3 H3 H H 0 45.606 54.963 19.379 loop_ _chem_comp_tree.comp_id @@ -152,10 +151,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAE BE F1 SING n 1.55 0.03 1.55 0.03 -DAE BE F2 SING n 1.55 0.03 1.55 0.03 -DAE BE F3 SING n 1.55 0.03 1.55 0.03 -DAE BE OB3 SING n 1.63 0.03 1.63 0.03 +DAE BE F1 SINGLE n 1.55 0.03 1.55 0.03 +DAE BE F2 SINGLE n 1.55 0.03 1.55 0.03 +DAE BE F3 SINGLE n 1.55 0.03 1.55 0.03 +DAE BE OB3 SINGLE n 1.63 0.03 1.63 0.03 DAE PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 DAE PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 DAE PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 @@ -250,12 +249,12 @@ DAE O4A N4 O4B 123.504 1.50 DAE C2 N2 O2A 118.450 1.50 DAE C2 N2 O2B 118.450 1.50 DAE O2A N2 O2B 123.101 1.50 -DAE F1 BE F2 109.471 5.0 -DAE F1 BE F3 109.471 5.0 -DAE F1 BE OB3 109.471 5.0 -DAE F2 BE F3 109.471 5.0 -DAE F2 BE OB3 109.471 5.0 -DAE F3 BE OB3 109.471 5.0 +DAE F1 BE F2 109.47 5.0 +DAE F1 BE F3 109.47 5.0 +DAE F1 BE OB3 109.47 5.0 +DAE F2 BE F3 109.47 5.0 +DAE F2 BE OB3 109.47 5.0 +DAE F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -267,30 +266,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAE sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 -DAE sp2_sp3_2 C1 NA3 CA2 CA1 120.000 20.0 6 -DAE sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 -DAE sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 -DAE sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 -DAE const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 -DAE const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 -DAE const_25 C6 C1 C2 C3 0.000 0.0 1 -DAE const_28 NA3 C1 C2 N2 0.000 0.0 1 -DAE const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 -DAE const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 -DAE const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -DAE const_12 N4 C4 C5 H5 0.000 0.0 1 -DAE const_13 C2 C3 C4 C5 0.000 0.0 1 -DAE const_16 H3 C3 C4 N4 0.000 0.0 1 -DAE sp2_sp2_29 C5 C4 N4 O4A 180.000 5.0 2 -DAE sp2_sp2_32 C3 C4 N4 O4B 180.000 5.0 2 -DAE const_17 C1 C2 C3 C4 0.000 0.0 1 -DAE const_20 N2 C2 C3 H3 0.000 0.0 1 -DAE sp2_sp2_33 C1 C2 N2 O2A 180.000 5.0 2 -DAE sp2_sp2_36 C3 C2 N2 O2B 180.000 5.0 2 -DAE sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 -DAE sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 -DAE sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 +DAE sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +DAE sp2_sp3_1 C1 NA3 CA2 CA1 120.000 20.0 6 +DAE sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +DAE sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +DAE const_0 NA3 C1 C6 C5 180.000 0.0 1 +DAE const_1 NA3 C1 C2 N2 0.000 0.0 1 +DAE const_2 C4 C5 C6 C1 0.000 0.0 1 +DAE const_3 N4 C4 C5 C6 180.000 0.0 1 +DAE const_4 C2 C3 C4 N4 180.000 0.0 1 +DAE sp2_sp2_2 C5 C4 N4 O4A 180.000 5.0 2 +DAE const_5 N2 C2 C3 C4 180.000 0.0 1 +DAE sp2_sp2_3 C1 C2 N2 O2A 180.000 5.0 2 +DAE sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +DAE sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +DAE sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -300,8 +290,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DAE chir_1 PA OA3 OE2 OA1 both -DAE chir_2 PB OA3 OB2 OB3 both +DAE chir_1 PB OA3 OB2 OB3 both +DAE chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id @@ -350,14 +340,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DAE acedrg 290 "dictionary generator" -DAE acedrg_database 12 "data source" -DAE rdkit 2019.09.1 "Chemoinformatics tool" -DAE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DAE servalcat 0.4.62 'optimization tool' +DAE acedrg 311 'dictionary generator' +DAE 'acedrg_database' 12 'data source' +DAE rdkit 2019.09.1 'Chemoinformatics tool' +DAE servalcat 0.4.93 'optimization tool' +DAE metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DAQ.cif b/d/DAQ.cif index fc6f0863a4..0959d93756 100644 --- a/d/DAQ.cif +++ b/d/DAQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DAQ DAQ "O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 38 28 . data_comp_DAQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAQ BE BE BE BE 4.00 32.896 59.045 22.577 -DAQ F1 F1 F F -1 32.394 57.766 21.859 -DAQ F2 F2 F F -1 32.650 58.896 24.100 -DAQ F3 F3 F F -1 32.108 60.277 22.059 -DAQ PB PB P P 0 34.793 59.556 20.863 -DAQ OB1 OB1 O O 0 33.877 58.827 19.899 -DAQ OB2 OB2 O OP -1 34.856 61.047 20.593 -DAQ OB3 OB3 O OP -1 34.495 59.238 22.316 -DAQ OA3 OA3 O O2 0 36.283 58.987 20.580 -DAQ PA PA P P 0 37.712 59.700 20.470 -DAQ OA1 OA1 O OP -1 37.678 60.636 19.318 -DAQ OA2 OA2 O O 0 38.074 60.263 21.797 -DAQ OE2 OE2 O O2 0 38.654 58.472 20.077 -DAQ NA3 NA3 N NH1 0 42.046 55.237 20.831 -DAQ CA2 CA2 C CH2 0 40.007 56.529 20.416 -DAQ CA1 CA1 C CH2 0 38.960 57.471 20.986 -DAQ C1 C1 C CR6 0 43.358 55.450 21.114 -DAQ C6 C6 C CR16 0 43.895 56.769 21.229 -DAQ C5 C5 C CR16 0 45.234 56.977 21.484 -DAQ C4 C4 C CR6 0 46.091 55.889 21.588 -DAQ C3 C3 C CR16 0 45.648 54.604 21.453 -DAQ C2 C2 C CR6 0 44.308 54.378 21.184 -DAQ N4 N4 N NH0 1 47.511 56.121 21.855 -DAQ O4A O4A O O 0 47.859 56.306 23.012 -DAQ O4B O4B O OC -1 48.286 56.117 20.910 -DAQ N2 N2 N NH0 1 43.914 52.990 21.074 -DAQ O2A O2A O O 0 43.481 52.428 22.070 -DAQ O2B O2B O OC -1 44.030 52.434 19.992 -DAQ CA3 CA3 C CH2 0 40.900 55.886 21.462 -DAQ HNA1 HNA1 H H 0 41.864 54.522 20.360 -DAQ HA21 HA21 H H 0 40.572 57.021 19.782 -DAQ HA22 HA22 H H 0 39.550 55.815 19.919 -DAQ HA11 HA11 H H 0 38.145 56.964 21.200 -DAQ HA12 HA12 H H 0 39.289 57.879 21.818 -DAQ H6 H6 H H 0 43.319 57.511 21.164 -DAQ H5 H5 H H 0 45.562 57.858 21.582 -DAQ H3 H3 H H 0 46.237 53.878 21.526 -DAQ HA31 HA31 H H 0 41.219 56.561 22.104 -DAQ HA32 HA32 H H 0 40.393 55.212 21.968 +DAQ BE BE BE BE 4.00 32.702 58.176 22.711 +DAQ F1 F1 F F -1 31.564 57.162 22.424 +DAQ F2 F2 F F -1 32.592 58.653 24.181 +DAQ F3 F3 F F -1 32.555 59.400 21.772 +DAQ PB PB P P 0 34.273 56.850 21.110 +DAQ OB1 OB1 O O 0 33.742 55.431 21.071 +DAQ OB2 OB2 O OP -1 33.688 57.723 20.018 +DAQ OB3 OB3 O OP -1 34.161 57.478 22.487 +DAQ OA3 OA3 O O2 0 35.859 56.744 20.794 +DAQ PA PA P P 0 36.872 57.704 20.008 +DAQ OA1 OA1 O OP -1 36.763 57.401 18.558 +DAQ OA2 OA2 O O 0 36.644 59.107 20.439 +DAQ OE2 OE2 O O2 0 38.301 57.193 20.504 +DAQ NA3 NA3 N NH1 0 42.249 56.505 21.065 +DAQ CA2 CA2 C CH2 0 39.984 56.528 22.062 +DAQ CA1 CA1 C CH2 0 38.705 57.314 21.826 +DAQ C1 C1 C CR6 0 43.611 56.631 21.032 +DAQ C6 C6 C CR16 0 44.294 57.673 21.736 +DAQ C5 C5 C CR16 0 45.663 57.797 21.699 +DAQ C4 C4 C CR6 0 46.425 56.897 20.962 +DAQ C3 C3 C CR16 0 45.831 55.876 20.264 +DAQ C2 C2 C CR6 0 44.448 55.729 20.284 +DAQ N4 N4 N NH0 1 47.896 57.039 20.929 +DAQ O4A O4A O O 0 48.420 57.946 21.563 +DAQ O4B O4B O OC -1 48.558 56.248 20.268 +DAQ N2 N2 N NH0 1 43.898 54.617 19.516 +DAQ O2A O2A O O 0 42.688 54.441 19.524 +DAQ O2B O2B O OC -1 44.644 53.885 18.876 +DAQ CA3 CA3 C CH2 0 41.273 57.302 21.812 +DAQ HNA1 HNA1 H H 0 41.936 55.883 20.532 +DAQ HA21 HA21 H H 0 39.969 55.731 21.489 +DAQ HA22 HA22 H H 0 39.989 56.220 22.994 +DAQ HA11 HA11 H H 0 38.000 56.969 22.417 +DAQ HA12 HA12 H H 0 38.843 58.263 22.044 +DAQ H6 H6 H H 0 43.802 58.295 22.239 +DAQ H5 H5 H H 0 46.074 58.499 22.178 +DAQ H3 H3 H H 0 46.351 55.276 19.773 +DAQ HA31 HA31 H H 0 41.091 58.128 21.308 +DAQ HA32 HA32 H H 0 41.661 57.564 22.677 loop_ _chem_comp_tree.comp_id @@ -161,10 +160,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAQ BE F1 SING n 1.55 0.03 1.55 0.03 -DAQ BE F2 SING n 1.55 0.03 1.55 0.03 -DAQ BE F3 SING n 1.55 0.03 1.55 0.03 -DAQ BE OB3 SING n 1.63 0.03 1.63 0.03 +DAQ BE F1 SINGLE n 1.55 0.03 1.55 0.03 +DAQ BE F2 SINGLE n 1.55 0.03 1.55 0.03 +DAQ BE F3 SINGLE n 1.55 0.03 1.55 0.03 +DAQ BE OB3 SINGLE n 1.63 0.03 1.63 0.03 DAQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 DAQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 DAQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 @@ -268,12 +267,12 @@ DAQ NA3 CA3 HA32 109.248 1.50 DAQ CA2 CA3 HA31 110.281 1.50 DAQ CA2 CA3 HA32 110.281 1.50 DAQ HA31 CA3 HA32 107.923 1.50 -DAQ F1 BE F2 109.471 5.0 -DAQ F1 BE F3 109.471 5.0 -DAQ F1 BE OB3 109.471 5.0 -DAQ F2 BE F3 109.471 5.0 -DAQ F2 BE OB3 109.471 5.0 -DAQ F3 BE OB3 109.471 5.0 +DAQ F1 BE F2 109.47 5.0 +DAQ F1 BE F3 109.47 5.0 +DAQ F1 BE OB3 109.47 5.0 +DAQ F2 BE F3 109.47 5.0 +DAQ F2 BE OB3 109.47 5.0 +DAQ F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -285,31 +284,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DAQ sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 -DAQ sp2_sp2_21 C6 C1 NA3 CA3 180.000 5.0 2 -DAQ sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 -DAQ sp2_sp3_2 C1 NA3 CA3 CA2 120.000 20.0 6 -DAQ sp3_sp3_13 OE2 CA1 CA2 CA3 180.000 10.0 3 -DAQ sp3_sp3_22 CA1 CA2 CA3 NA3 180.000 10.0 3 -DAQ const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 -DAQ const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 -DAQ const_25 C6 C1 C2 C3 0.000 0.0 1 -DAQ const_28 NA3 C1 C2 N2 0.000 0.0 1 -DAQ const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 -DAQ const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 -DAQ const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -DAQ const_12 N4 C4 C5 H5 0.000 0.0 1 -DAQ const_13 C2 C3 C4 C5 0.000 0.0 1 -DAQ const_16 H3 C3 C4 N4 0.000 0.0 1 -DAQ sp2_sp2_29 C5 C4 N4 O4A 180.000 5.0 2 -DAQ sp2_sp2_32 C3 C4 N4 O4B 180.000 5.0 2 -DAQ const_17 C1 C2 C3 C4 0.000 0.0 1 -DAQ const_20 N2 C2 C3 H3 0.000 0.0 1 -DAQ sp2_sp2_33 C1 C2 N2 O2A 180.000 5.0 2 -DAQ sp2_sp2_36 C3 C2 N2 O2B 180.000 5.0 2 -DAQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 -DAQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 -DAQ sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 +DAQ sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +DAQ sp2_sp2_1 C6 C1 NA3 CA3 180.000 5.0 2 +DAQ sp2_sp3_1 C1 NA3 CA3 CA2 120.000 20.0 6 +DAQ sp3_sp3_2 OE2 CA1 CA2 CA3 180.000 10.0 3 +DAQ sp3_sp3_3 CA1 CA2 CA3 NA3 180.000 10.0 3 +DAQ const_0 NA3 C1 C6 C5 180.000 0.0 1 +DAQ const_1 NA3 C1 C2 N2 0.000 0.0 1 +DAQ const_2 C4 C5 C6 C1 0.000 0.0 1 +DAQ const_3 N4 C4 C5 C6 180.000 0.0 1 +DAQ const_4 C2 C3 C4 N4 180.000 0.0 1 +DAQ sp2_sp2_2 C5 C4 N4 O4A 180.000 5.0 2 +DAQ const_5 N2 C2 C3 C4 180.000 0.0 1 +DAQ sp2_sp2_3 C1 C2 N2 O2A 180.000 5.0 2 +DAQ sp3_sp3_4 PA OA3 PB OB1 60.000 10.0 3 +DAQ sp3_sp3_5 PB OA3 PA OA1 180.000 10.0 3 +DAQ sp3_sp3_6 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -319,8 +309,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -DAQ chir_1 PA OA3 OE2 OA1 both -DAQ chir_2 PB OA3 OB2 OB3 both +DAQ chir_1 PB OA3 OB2 OB3 both +DAQ chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id @@ -369,14 +359,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DAQ acedrg 290 "dictionary generator" -DAQ acedrg_database 12 "data source" -DAQ rdkit 2019.09.1 "Chemoinformatics tool" -DAQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DAQ servalcat 0.4.62 'optimization tool' +DAQ acedrg 311 'dictionary generator' +DAQ 'acedrg_database' 12 'data source' +DAQ rdkit 2019.09.1 'Chemoinformatics tool' +DAQ servalcat 0.4.93 'optimization tool' +DAQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DAZ.cif b/d/DAZ.cif index 5c84293432..d3fa00982a 100644 --- a/d/DAZ.cif +++ b/d/DAZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DAZ DAZ diaminozinc NON-POLYMER 6 2 . data_comp_DAZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,13 +20,13 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DAZ ZN ZN ZN ZN 2.00 33.657 -26.632 -7.795 -DAZ N1 N1 N N -1 34.875 -25.054 -7.953 -DAZ N2 N2 N N -1 33.950 -27.523 -6.029 -DAZ H11 H11 H H 0 34.458 -24.399 -8.393 -DAZ H12 H12 H H 0 35.602 -25.284 -8.416 -DAZ H21 H21 H H 0 33.260 -28.060 -5.849 -DAZ H22 H22 H H 0 34.690 -28.019 -6.065 +DAZ ZN ZN ZN ZN 2.00 33.589 -26.637 -8.014 +DAZ N1 N1 N N -1 34.767 -25.044 -8.290 +DAZ N2 N2 N N -1 33.973 -27.446 -6.226 +DAZ H11 H11 H H 0 34.321 -24.421 -8.747 +DAZ H12 H12 H H 0 35.483 -25.283 -8.765 +DAZ H21 H21 H H 0 33.307 -27.994 -5.998 +DAZ H22 H22 H H 0 34.726 -27.922 -6.271 loop_ _chem_comp_tree.comp_id @@ -64,8 +63,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DAZ ZN N1 SING n 2.0 0.04 2.0 0.04 -DAZ ZN N2 SING n 2.0 0.04 2.0 0.04 +DAZ ZN N1 SINGLE n 2.0 0.04 2.0 0.04 +DAZ ZN N2 SINGLE n 2.0 0.04 2.0 0.04 DAZ N1 H11 SINGLE n 1.013 0.0120 0.892 0.0200 DAZ N1 H12 SINGLE n 1.013 0.0120 0.892 0.0200 DAZ N2 H21 SINGLE n 1.013 0.0120 0.892 0.0200 @@ -84,21 +83,15 @@ DAZ ZN N2 H21 109.47 5.0 DAZ ZN N2 H22 109.47 5.0 DAZ H11 N1 H12 108.363 3.00 DAZ H21 N2 H22 108.363 3.00 -DAZ N2 ZN N1 109.396 3.747 +DAZ N2 ZN N1 109.4 3.75 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DAZ acedrg 290 "dictionary generator" -DAZ acedrg_database 12 "data source" -DAZ rdkit 2019.09.1 "Chemoinformatics tool" -DAZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DAZ servalcat 0.4.62 'optimization tool' +DAZ acedrg 311 'dictionary generator' +DAZ 'acedrg_database' 12 'data source' +DAZ rdkit 2019.09.1 'Chemoinformatics tool' +DAZ servalcat 0.4.93 'optimization tool' +DAZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DDH.cif b/d/DDH.cif index 6b9c92afe2..933636bbaf 100644 --- a/d/DDH.cif +++ b/d/DDH.cif @@ -20,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DDH FE FE FE FE 2.00 -5.703 57.153 21.044 -DDH NA NA N NRD5 -1 -6.416 56.107 22.734 -DDH NB NB N NRD5 0 -6.635 58.903 21.751 -DDH NC NC N NRD5 -1 -4.841 58.245 19.462 -DDH ND ND N NRD5 0 -4.629 55.436 20.442 -DDH C1A C1A C CR5 0 -6.206 54.792 23.003 -DDH CHA CHA C C1 0 -5.379 53.962 22.229 -DDH C4D C4D C CR5 0 -4.657 54.223 21.051 -DDH C1B C1B C CR5 0 -7.406 59.008 22.859 -DDH CHB CHB C C1 0 -7.691 57.927 23.712 -DDH C4A C4A C CR5 0 -7.262 56.587 23.683 -DDH C1C C1C C CR5 0 -5.046 59.556 19.184 -DDH CHC CHC C C1 0 -5.857 60.395 19.970 -DDH C4B C4B C CR5 0 -6.564 60.168 21.178 -DDH C1D C1D C CR5 0 -3.843 55.317 19.339 -DDH CHD CHD C C1 0 -3.583 56.385 18.463 -DDH C4C C4C C CR5 0 -3.978 57.746 18.493 -DDH C2A C2A C CR5 0 -6.938 54.442 24.123 -DDH CAA CAA C CH2 0 -6.994 53.079 24.768 -DDH C3A C3A C CR5 0 -7.594 55.564 24.543 -DDH CMA CMA C CH3 0 -8.499 55.629 25.747 -DDH CBA CBA C CH2 0 -5.908 52.836 25.813 -DDH CGA CGA C C 0 -5.902 51.429 26.404 -DDH O1A O1A O O 0 -6.652 51.199 27.376 -DDH O2A O2A O OC -1 -5.147 50.579 25.887 -DDH C2B C2B C CR5 0 -7.836 60.325 23.003 -DDH CMB CMB C CH3 0 -8.701 60.843 24.119 -DDH C3B C3B C CR5 0 -7.353 61.072 21.907 -DDH CAB CAB C C 0 -7.484 62.524 21.645 -DDH OCB OCB O OH1 0 -6.377 63.129 21.186 -DDH CBB CBB C C2 0 -8.650 63.293 21.719 -DDH C2C C2C C CR5 0 -4.330 59.914 18.041 -DDH CMC CMC C CH3 0 -4.294 61.288 17.428 -DDH C3C C3C C CR5 0 -3.685 58.758 17.540 -DDH CAC CAC C C 0 -2.753 58.603 16.407 -DDH OCC OCC O O 0 -1.736 57.922 16.510 -DDH CBC CBC C CH3 0 -3.109 59.107 15.035 -DDH C2D C2D C CR5 0 -3.372 54.027 19.260 -DDH CMD CMD C CH3 0 -2.469 53.453 18.198 -DDH C3D C3D C CR5 0 -3.886 53.337 20.322 -DDH CAD CAD C CH2 0 -3.646 51.884 20.648 -DDH CBD CBD C CH2 0 -2.459 51.641 21.576 -DDH CGD CGD C C 0 -2.175 50.171 21.871 -DDH O1D O1D O OC -1 -1.303 49.594 21.188 -DDH O2D O2D O O 0 -2.831 49.619 22.780 -DDH HHA HHA H H 0 -5.274 53.086 22.569 -DDH HHB HHB H H 0 -8.277 58.136 24.424 -DDH HHC HHC H H 0 -6.003 61.256 19.608 -DDH HHD HHD H H 0 -3.086 56.154 17.693 -DDH HAA1 HAA1 H H 0 -6.918 52.388 24.074 -DDH HAA2 HAA2 H H 0 -7.871 52.945 25.188 -DDH HMA1 HMA1 H H 0 -9.142 54.902 25.714 -DDH HMA2 HMA2 H H 0 -8.981 56.469 25.764 -DDH HMA3 HMA3 H H 0 -7.968 55.549 26.556 -DDH HBA1 HBA1 H H 0 -6.023 53.483 26.546 -DDH HBA2 HBA2 H H 0 -5.029 53.007 25.403 -DDH HMB1 HMB1 H H 0 -8.588 61.803 24.205 -DDH HMB2 HMB2 H H 0 -8.446 60.424 24.957 -DDH HMB3 HMB3 H H 0 -9.632 60.644 23.930 -DDH HOCB HOCB H H 0 -6.488 63.977 20.966 -DDH HBB1 HBB1 H H 0 -8.640 64.211 21.482 -DDH HBB2 HBB2 H H 0 -9.459 62.880 21.989 -DDH HMC1 HMC1 H H 0 -3.470 61.403 16.930 -DDH HMC2 HMC2 H H 0 -4.333 61.963 18.123 -DDH HMC3 HMC3 H H 0 -5.051 61.398 16.829 -DDH HBC1 HBC1 H H 0 -4.043 59.356 15.013 -DDH HBC2 HBC2 H H 0 -2.946 58.411 14.384 -DDH HBC3 HBC3 H H 0 -2.566 59.879 14.824 -DDH HMD1 HMD1 H H 0 -1.855 52.813 18.593 -DDH HMD2 HMD2 H H 0 -1.951 54.159 17.781 -DDH HMD3 HMD3 H H 0 -3.005 53.007 17.522 -DDH HAD1 HAD1 H H 0 -3.506 51.376 19.819 -DDH HAD2 HAD2 H H 0 -4.451 51.506 21.065 -DDH HBD1 HBD1 H H 0 -2.623 52.105 22.429 -DDH HBD2 HBD2 H H 0 -1.654 52.040 21.172 +DDH FE FE FE FE 2.00 -5.673 57.098 20.984 +DDH NA NA N NRD5 -1 -6.401 56.065 22.675 +DDH NB NB N NRD5 1 -6.602 58.856 21.673 +DDH NC NC N NRD5 -1 -4.848 58.160 19.365 +DDH ND ND N NRD5 1 -4.649 55.357 20.367 +DDH C1A C1A C CR5 0 -6.190 54.754 22.960 +DDH CHA CHA C C1 0 -5.387 53.907 22.178 +DDH C4D C4D C CR5 0 -4.678 54.151 20.990 +DDH C1B C1B C CR5 0 -7.363 58.977 22.787 +DDH CHB CHB C C1 0 -7.643 57.907 23.656 +DDH C4A C4A C CR5 0 -7.220 56.565 23.638 +DDH C1C C1C C CR5 0 -5.043 59.471 19.079 +DDH CHC CHC C C1 0 -5.838 60.323 19.866 +DDH C4B C4B C CR5 0 -6.534 60.114 21.083 +DDH C1D C1D C CR5 0 -3.876 55.222 19.257 +DDH CHD CHD C C1 0 -3.619 56.280 18.367 +DDH C4C C4C C CR5 0 -4.000 57.645 18.390 +DDH C2A C2A C CR5 0 -6.892 54.425 24.105 +DDH CAA CAA C CH2 0 -6.936 53.075 24.776 +DDH C3A C3A C CR5 0 -7.531 55.557 24.523 +DDH CMA CMA C CH3 0 -8.402 55.644 25.751 +DDH CBA CBA C CH2 0 -5.818 52.840 25.788 +DDH CGA CGA C C 0 -5.833 51.461 26.440 +DDH O1A O1A O O 0 -6.594 51.282 27.415 +DDH O2A O2A O OC -1 -5.085 50.580 25.966 +DDH C2B C2B C CR5 0 -7.789 60.296 22.918 +DDH CMB CMB C CH3 0 -8.642 60.831 24.036 +DDH C3B C3B C CR5 0 -7.314 61.028 21.808 +DDH CAB CAB C C 0 -7.445 62.477 21.529 +DDH OCB OCB O OH1 0 -6.341 63.074 21.053 +DDH CBB CBB C C2 0 -8.610 63.249 21.603 +DDH C2C C2C C CR5 0 -4.334 59.813 17.927 +DDH CMC CMC C CH3 0 -4.289 61.182 17.303 +DDH C3C C3C C CR5 0 -3.704 58.647 17.428 +DDH CAC CAC C C 0 -2.784 58.474 16.289 +DDH OCC OCC O O 0 -1.775 57.782 16.387 +DDH CBC CBC C CH3 0 -3.146 58.975 14.917 +DDH C2D C2D C CR5 0 -3.411 53.929 19.189 +DDH CMD CMD C CH3 0 -2.522 53.336 18.125 +DDH C3D C3D C CR5 0 -3.918 53.253 20.263 +DDH CAD CAD C CH2 0 -3.680 51.803 20.603 +DDH CBD CBD C CH2 0 -2.487 51.566 21.525 +DDH CGD CGD C C 0 -2.409 50.160 22.112 +DDH O1D O1D O OC -1 -2.867 49.978 23.260 +DDH O2D O2D O O 0 -1.892 49.262 21.416 +DDH HHA HHA H H 0 -5.294 53.030 22.519 +DDH HHB HHB H H 0 -8.221 58.126 24.371 +DDH HHC HHC H H 0 -5.980 61.182 19.498 +DDH HHD HHD H H 0 -3.138 56.036 17.591 +DDH HAA1 HAA1 H H 0 -6.890 52.372 24.091 +DDH HAA2 HAA2 H H 0 -7.800 52.955 25.227 +DDH HMA1 HMA1 H H 0 -9.066 54.935 25.732 +DDH HMA2 HMA2 H H 0 -8.859 56.497 25.784 +DDH HMA3 HMA3 H H 0 -7.853 55.545 26.545 +DDH HBA1 HBA1 H H 0 -5.884 53.522 26.495 +DDH HBA2 HBA2 H H 0 -4.952 52.964 25.337 +DDH HMB1 HMB1 H H 0 -8.527 61.791 24.108 +DDH HMB2 HMB2 H H 0 -8.380 60.422 24.876 +DDH HMB3 HMB3 H H 0 -9.575 60.631 23.857 +DDH HOCB HOCB H H 0 -6.452 63.920 20.823 +DDH HBB1 HBB1 H H 0 -8.599 64.164 21.355 +DDH HBB2 HBB2 H H 0 -9.416 62.841 21.886 +DDH HMC1 HMC1 H H 0 -3.466 61.286 16.800 +DDH HMC2 HMC2 H H 0 -4.317 61.863 17.994 +DDH HMC3 HMC3 H H 0 -5.048 61.294 16.708 +DDH HBC1 HBC1 H H 0 -4.078 59.231 14.900 +DDH HBC2 HBC2 H H 0 -2.993 58.275 14.267 +DDH HBC3 HBC3 H H 0 -2.598 59.741 14.698 +DDH HMD1 HMD1 H H 0 -1.892 52.716 18.526 +DDH HMD2 HMD2 H H 0 -2.021 54.036 17.677 +DDH HMD3 HMD3 H H 0 -3.065 52.864 17.474 +DDH HAD1 HAD1 H H 0 -3.548 51.286 19.779 +DDH HAD2 HAD2 H H 0 -4.483 51.433 21.030 +DDH HBD1 HBD1 H H 0 -2.526 52.214 22.266 +DDH HBD2 HBD2 H H 0 -1.659 51.742 21.022 loop_ _chem_comp_tree.comp_id @@ -275,10 +275,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DDH FE NA SING n 2.04 0.09 2.04 0.09 -DDH FE NB SING n 2.04 0.09 2.04 0.09 -DDH FE NC SING n 2.04 0.09 2.04 0.09 -DDH FE ND SING n 2.04 0.09 2.04 0.09 +DDH FE NA SINGLE n 2.04 0.09 2.04 0.09 +DDH FE NB SINGLE n 2.04 0.09 2.04 0.09 +DDH FE NC SINGLE n 2.04 0.09 2.04 0.09 +DDH FE ND SINGLE n 2.04 0.09 2.04 0.09 DDH NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 DDH NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 DDH NB C1B DOUBLE y 1.350 0.0200 1.350 0.0200 @@ -507,12 +507,12 @@ DDH HBD1 CBD HBD2 107.505 1.50 DDH CBD CGD O1D 117.968 3.00 DDH CBD CGD O2D 117.968 3.00 DDH O1D CGD O2D 124.063 1.82 -DDH NC FE NA 172.479 12.514 -DDH NC FE ND 89.772 6.92 -DDH NC FE NB 89.772 6.92 -DDH NA FE ND 89.772 6.92 -DDH NA FE NB 89.772 6.92 -DDH ND FE NB 172.479 12.514 +DDH NC FE NA 172.48 12.51 +DDH NC FE ND 89.77 6.92 +DDH NC FE NB 89.77 6.92 +DDH NA FE ND 89.77 6.92 +DDH NA FE NB 89.77 6.92 +DDH ND FE NB 172.48 12.51 loop_ _chem_comp_tor.comp_id @@ -573,6 +573,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +DDH plan-14 FE 0.060 +DDH plan-14 NA 0.060 +DDH plan-14 C1A 0.060 +DDH plan-14 C4A 0.060 +DDH plan-15 FE 0.060 +DDH plan-15 NB 0.060 +DDH plan-15 C1B 0.060 +DDH plan-15 C4B 0.060 +DDH plan-16 FE 0.060 +DDH plan-16 NC 0.060 +DDH plan-16 C1C 0.060 +DDH plan-16 C4C 0.060 +DDH plan-17 FE 0.060 +DDH plan-17 ND 0.060 +DDH plan-17 C4D 0.060 +DDH plan-17 C1D 0.060 DDH plan-1 C1A 0.020 DDH plan-1 C2A 0.020 DDH plan-1 C3A 0.020 @@ -677,8 +693,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DDH acedrg 300 'dictionary generator' +DDH acedrg 311 'dictionary generator' DDH 'acedrg_database' 12 'data source' DDH rdkit 2019.09.1 'Chemoinformatics tool' -DDH servalcat 0.4.88 'optimization tool' -DDH metalCoord 0.1.47 'metal coordination analysis' +DDH servalcat 0.4.93 'optimization tool' +DDH metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DEF.cif b/d/DEF.cif index 26efe60187..243e611b28 100644 --- a/d/DEF.cif +++ b/d/DEF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DEF DEF "DEFEROXAMINE MESYLATE FE(III) COMPLEX" NON-POLYMER 94 45 . data_comp_DEF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,101 +20,101 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DEF FE FE FE FE 3.00 -24.944 19.243 -4.941 -DEF O11 O11 O OC -1 -23.956 18.144 -3.468 -DEF O12 O12 O O 0 -24.048 17.797 -6.050 -DEF O21 O21 O OC -1 -26.516 18.073 -5.316 -DEF O22 O22 O O 0 -26.500 20.351 -4.092 -DEF O31 O31 O OC -1 -23.732 20.733 -4.291 -DEF O32 O32 O O 0 -24.694 20.313 -6.682 -DEF N11 N11 N NH0 0 -23.192 17.270 -4.080 -DEF C11 C11 C C 0 -23.360 17.033 -5.404 -DEF C12 C12 C CH2 0 -22.687 15.843 -6.065 -DEF C13 C13 C CH2 0 -23.164 15.502 -7.460 -DEF C14 C14 C C 0 -24.563 14.924 -7.520 -DEF O13 O13 O O 0 -24.735 13.701 -7.415 -DEF N12 N12 N NH1 0 -25.590 15.775 -7.703 -DEF C15 C15 C CH2 0 -27.005 15.430 -7.848 -DEF C16 C16 C CH2 0 -27.799 16.383 -8.772 -DEF C18 C18 C CH2 0 -28.841 18.298 -7.315 -DEF C17 C17 C CH2 0 -29.046 17.065 -8.202 -DEF C19 C19 C CH2 0 -28.693 18.014 -5.805 -DEF N21 N21 N NH0 0 -27.607 18.779 -5.183 -DEF C21 C21 C C 0 -27.562 19.977 -4.551 -DEF C22 C22 C CH2 0 -28.791 20.853 -4.394 -DEF C23 C23 C CH2 0 -28.824 22.031 -5.346 -DEF C24 C24 C C 0 -28.294 23.317 -4.746 -DEF O23 O23 O O 0 -29.071 24.213 -4.386 -DEF N22 N22 N NH1 0 -26.961 23.434 -4.615 -DEF C25 C25 C CH2 0 -26.234 24.551 -4.016 -DEF C26 C26 C CH2 0 -24.764 24.229 -3.701 -DEF C27 C27 C CH2 0 -23.834 24.188 -4.915 -DEF C28 C28 C CH2 0 -22.407 23.682 -4.678 -DEF C29 C29 C CH2 0 -22.122 22.167 -4.885 -DEF N31 N31 N NH0 0 -23.209 21.290 -5.339 -DEF C31 C31 C C 0 -23.693 20.993 -6.570 -DEF C32 C32 C CH2 0 -23.017 21.475 -7.841 -DEF C39 C39 C CH2 0 -22.221 16.716 -3.129 -DEF C33 C33 C CH3 0 -21.832 20.631 -8.257 -DEF C40 C40 C CH2 0 -20.832 17.375 -3.300 -DEF C41 C41 C CH2 0 -19.633 16.568 -2.787 -DEF C42 C42 C CH2 0 -18.460 16.383 -3.758 -DEF C43 C43 C CH2 0 -17.084 16.095 -3.169 -DEF N44 N44 N N31 0 -16.380 14.948 -3.781 -DEF O45 O45 O O2 0 -14.964 15.108 -3.537 -DEF S46 S46 S S3 0 -14.258 13.757 -3.183 -DEF O47 O47 O O 0 -14.566 12.814 -4.196 -DEF O48 O48 O O 0 -14.632 13.434 -1.855 -DEF C49 C49 C CH3 0 -12.522 14.218 -3.258 -DEF H121 H121 H H 0 -22.822 15.055 -5.502 -DEF H122 H122 H H 0 -21.725 16.012 -6.103 -DEF H131 H131 H H 0 -22.545 14.851 -7.847 -DEF H132 H132 H H 0 -23.126 16.306 -8.016 -DEF H12N H12N H H 0 -25.398 16.632 -7.728 -DEF H151 H151 H H 0 -27.413 15.409 -6.958 -DEF H152 H152 H H 0 -27.075 14.528 -8.221 -DEF H161 H161 H H 0 -28.080 15.873 -9.563 -DEF H162 H162 H H 0 -27.191 17.081 -9.102 -DEF H181 H181 H H 0 -29.610 18.896 -7.439 -DEF H182 H182 H H 0 -28.044 18.786 -7.621 -DEF H171 H171 H H 0 -29.563 16.396 -7.699 -DEF H172 H172 H H 0 -29.612 17.333 -8.959 -DEF H191 H191 H H 0 -28.528 17.070 -5.675 -DEF H192 H192 H H 0 -29.527 18.220 -5.372 -DEF H221 H221 H H 0 -28.814 21.192 -3.477 -DEF H222 H222 H H 0 -29.599 20.324 -4.524 -DEF H231 H231 H H 0 -29.748 22.176 -5.632 -DEF H232 H232 H H 0 -28.298 21.815 -6.143 -DEF H22N H22N H H 0 -26.478 22.766 -4.919 -DEF H251 H251 H H 0 -26.681 24.805 -3.183 -DEF H252 H252 H H 0 -26.281 25.320 -4.621 -DEF H261 H261 H H 0 -24.726 23.361 -3.243 -DEF H262 H262 H H 0 -24.424 24.904 -3.074 -DEF H271 H271 H H 0 -23.773 25.098 -5.276 -DEF H272 H272 H H 0 -24.256 23.645 -5.614 -DEF H281 H281 H H 0 -22.137 23.916 -3.762 -DEF H282 H282 H H 0 -21.812 24.182 -5.277 -DEF H291 H291 H H 0 -21.789 21.824 -4.045 -DEF H292 H292 H H 0 -21.395 22.097 -5.515 -DEF H321 H321 H H 0 -22.730 22.406 -7.728 -DEF H322 H322 H H 0 -23.673 21.463 -8.571 -DEF H391 H391 H H 0 -22.146 15.762 -3.257 -DEF H392 H392 H H 0 -22.526 16.869 -2.224 -DEF H331 H331 H H 0 -21.436 21.001 -9.067 -DEF H332 H332 H H 0 -22.125 19.719 -8.429 -DEF H333 H333 H H 0 -21.167 20.628 -7.545 -DEF H401 H401 H H 0 -20.845 18.236 -2.828 -DEF H402 H402 H H 0 -20.708 17.575 -4.255 -DEF H411 H411 H H 0 -19.940 15.677 -2.510 -DEF H412 H412 H H 0 -19.298 17.012 -1.976 -DEF H421 H421 H H 0 -18.383 17.191 -4.312 -DEF H422 H422 H H 0 -18.694 15.650 -4.368 -DEF H431 H431 H H 0 -17.172 15.926 -2.208 -DEF H432 H432 H H 0 -16.529 16.895 -3.277 -DEF H44N H44N H H 0 -16.476 14.903 -4.679 -DEF H491 H491 H H 0 -12.350 14.932 -2.624 -DEF H492 H492 H H 0 -12.307 14.522 -4.154 -DEF H493 H493 H H 0 -11.974 13.449 -3.037 +DEF FE FE FE FE 3.00 -1.725 1.519 0.939 +DEF O11 O11 O OC -1 -0.125 2.646 0.426 +DEF O12 O12 O O 0 -0.401 0.999 2.389 +DEF O21 O21 O OC -1 -1.554 1.025 -1.021 +DEF O22 O22 O O 0 -2.433 -0.379 0.960 +DEF O31 O31 O OC -1 -3.058 1.698 2.455 +DEF O32 O32 O O 0 -2.876 3.064 0.316 +DEF N11 N11 N NH0 0 0.835 1.858 0.790 +DEF C11 C11 C C 0 0.714 1.155 1.934 +DEF C12 C12 C CH2 0 1.934 0.727 2.725 +DEF C13 C13 C CH2 0 2.061 -0.761 2.981 +DEF C14 C14 C C 0 2.001 -1.687 1.782 +DEF O13 O13 O O 0 1.034 -2.450 1.644 +DEF N12 N12 N NH1 0 3.025 -1.675 0.905 +DEF C15 C15 C CH2 0 3.234 -2.507 -0.281 +DEF C16 C16 C CH2 0 3.072 -1.734 -1.612 +DEF C18 C18 C CH2 0 0.463 -1.529 -1.491 +DEF C17 C17 C CH2 0 1.724 -1.704 -2.341 +DEF C19 C19 C CH2 0 -0.717 -0.775 -2.128 +DEF N21 N21 N NH0 0 -1.599 -0.271 -1.071 +DEF C21 C21 C C 0 -2.252 -0.940 -0.099 +DEF C22 C22 C CH2 0 -2.837 -2.318 -0.335 +DEF C23 C23 C CH2 0 -3.982 -2.363 -1.328 +DEF C24 C24 C C 0 -5.246 -2.963 -0.750 +DEF O23 O23 O O 0 -5.396 -4.193 -0.711 +DEF N22 N22 N NH1 0 -6.189 -2.115 -0.303 +DEF C25 C25 C CH2 0 -7.329 -2.402 0.562 +DEF C26 C26 C CH2 0 -7.043 -2.079 2.037 +DEF C27 C27 C CH2 0 -6.859 -0.603 2.401 +DEF C28 C28 C CH2 0 -5.444 -0.040 2.252 +DEF C29 C29 C CH2 0 -5.302 1.473 2.493 +DEF N31 N31 N NH0 0 -4.132 2.037 1.808 +DEF C31 C31 C C 0 -3.995 2.776 0.687 +DEF C32 C32 C CH2 0 -5.162 3.264 -0.149 +DEF C39 C39 C CH2 0 1.817 1.752 -0.290 +DEF C33 C33 C CH3 0 -5.565 2.299 -1.236 +DEF C40 C40 C CH2 0 2.961 2.782 -0.226 +DEF C41 C41 C CH2 0 4.303 2.293 -0.780 +DEF C42 C42 C CH2 0 5.191 1.473 0.167 +DEF C43 C43 C CH2 0 6.024 0.337 -0.411 +DEF N44 N44 N N31 0 7.439 0.687 -0.604 +DEF O45 O45 O O2 0 7.581 1.360 -1.882 +DEF S46 S46 S S3 0 8.955 1.159 -2.617 +DEF O47 O47 O O 0 8.838 1.816 -3.866 +DEF O48 O48 O O 0 9.226 -0.232 -2.645 +DEF C49 C49 C CH3 0 10.143 2.012 -1.568 +DEF H121 H121 H H 0 1.910 1.181 3.591 +DEF H122 H122 H H 0 2.741 1.030 2.270 +DEF H131 H131 H H 0 1.351 -1.022 3.601 +DEF H132 H132 H H 0 2.911 -0.917 3.440 +DEF H12N H12N H H 0 3.674 -1.104 1.050 +DEF H151 H151 H H 0 2.617 -3.266 -0.258 +DEF H152 H152 H H 0 4.142 -2.870 -0.250 +DEF H161 H161 H H 0 3.731 -2.091 -2.246 +DEF H162 H162 H H 0 3.336 -0.802 -1.454 +DEF H181 H181 H H 0 0.696 -1.059 -0.664 +DEF H182 H182 H H 0 0.146 -2.422 -1.232 +DEF H171 H171 H H 0 1.635 -2.540 -2.847 +DEF H172 H172 H H 0 1.759 -0.979 -3.004 +DEF H191 H191 H H 0 -1.204 -1.375 -2.707 +DEF H192 H192 H H 0 -0.382 -0.041 -2.662 +DEF H221 H221 H H 0 -3.151 -2.670 0.523 +DEF H222 H222 H H 0 -2.131 -2.917 -0.648 +DEF H231 H231 H H 0 -3.706 -2.896 -2.100 +DEF H232 H232 H H 0 -4.169 -1.457 -1.647 +DEF H22N H22N H H 0 -6.147 -1.278 -0.558 +DEF H251 H251 H H 0 -7.565 -3.348 0.481 +DEF H252 H252 H H 0 -8.097 -1.876 0.259 +DEF H261 H261 H H 0 -6.241 -2.576 2.313 +DEF H262 H262 H H 0 -7.784 -2.430 2.576 +DEF H271 H271 H H 0 -7.141 -0.481 3.334 +DEF H272 H272 H H 0 -7.470 -0.065 1.849 +DEF H281 H281 H H 0 -5.117 -0.237 1.348 +DEF H282 H282 H H 0 -4.855 -0.508 2.884 +DEF H291 H291 H H 0 -5.219 1.626 3.443 +DEF H292 H292 H H 0 -6.103 1.917 2.194 +DEF H321 H321 H H 0 -4.912 4.114 -0.571 +DEF H322 H322 H H 0 -5.931 3.446 0.430 +DEF H391 H391 H H 0 1.367 1.855 -1.139 +DEF H392 H392 H H 0 2.195 0.868 -0.272 +DEF H331 H331 H H 0 -6.323 2.661 -1.729 +DEF H332 H332 H H 0 -5.814 1.445 -0.839 +DEF H333 H333 H H 0 -4.817 2.165 -1.846 +DEF H401 H401 H H 0 3.076 3.060 0.709 +DEF H402 H402 H H 0 2.686 3.576 -0.734 +DEF H411 H411 H H 0 4.815 3.080 -1.068 +DEF H412 H412 H H 0 4.129 1.765 -1.591 +DEF H421 H421 H H 0 4.626 1.095 0.875 +DEF H422 H422 H H 0 5.801 2.100 0.615 +DEF H431 H431 H H 0 5.646 0.053 -1.270 +DEF H432 H432 H H 0 5.975 -0.427 0.199 +DEF H44N H44N H H 0 7.949 -0.060 -0.596 +DEF H491 H491 H H 0 10.146 1.605 -0.688 +DEF H492 H492 H H 0 9.893 2.946 -1.492 +DEF H493 H493 H H 0 11.027 1.944 -1.960 loop_ _chem_comp_acedrg.comp_id @@ -226,12 +225,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DEF FE O11 SING n 2.04 0.08 2.04 0.08 -DEF FE O12 SING n 2.04 0.08 2.04 0.08 -DEF FE O21 SING n 2.04 0.08 2.04 0.08 -DEF FE O22 SING n 2.04 0.08 2.04 0.08 -DEF FE O31 SING n 2.04 0.08 2.04 0.08 -DEF FE O32 SING n 2.04 0.08 2.04 0.08 +DEF FE O11 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O12 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O21 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O22 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O31 SINGLE n 2.02 0.02 2.02 0.02 +DEF FE O32 SINGLE n 2.02 0.02 2.02 0.02 DEF O11 N11 SINGLE n 1.298 0.0200 1.298 0.0200 DEF O12 C11 DOUBLE n 1.213 0.0113 1.213 0.0113 DEF O21 N21 SINGLE n 1.298 0.0200 1.298 0.0200 @@ -511,21 +510,21 @@ DEF S46 C49 H493 109.456 1.50 DEF H491 C49 H492 109.671 3.00 DEF H491 C49 H493 109.671 3.00 DEF H492 C49 H493 109.671 3.00 -DEF O22 FE O12 180.0 10.177 -DEF O22 FE O21 90.016 6.122 -DEF O22 FE O31 90.016 6.122 -DEF O22 FE O32 90.016 6.122 -DEF O22 FE O11 90.016 6.122 -DEF O12 FE O21 90.016 6.122 -DEF O12 FE O31 90.016 6.122 -DEF O12 FE O32 90.016 6.122 -DEF O12 FE O11 90.016 6.122 -DEF O21 FE O31 180.0 10.177 -DEF O21 FE O32 90.016 6.122 -DEF O21 FE O11 90.016 6.122 -DEF O31 FE O32 90.016 6.122 -DEF O31 FE O11 90.016 6.122 -DEF O32 FE O11 180.0 10.177 +DEF O11 FE O12 75.7 4.37 +DEF O11 FE O21 86.83 4.11 +DEF O11 FE O22 133.24 9.2 +DEF O11 FE O31 133.24 9.2 +DEF O11 FE O32 86.83 4.11 +DEF O12 FE O21 133.24 9.2 +DEF O12 FE O22 86.83 4.11 +DEF O12 FE O31 86.83 4.11 +DEF O12 FE O32 133.24 9.2 +DEF O21 FE O22 75.7 4.37 +DEF O21 FE O31 133.24 9.2 +DEF O21 FE O32 86.83 4.11 +DEF O22 FE O31 86.83 4.11 +DEF O22 FE O32 133.24 9.2 +DEF O31 FE O32 75.7 4.37 loop_ _chem_comp_tor.comp_id @@ -537,45 +536,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DEF sp2_sp2_5 C13 C14 N12 C15 180.000 5.0 2 -DEF sp2_sp2_8 O13 C14 N12 H12N 180.000 5.0 2 -DEF sp2_sp3_20 C14 N12 C15 C16 120.000 20.0 6 -DEF sp3_sp3_10 N12 C15 C16 C17 180.000 10.0 3 -DEF sp3_sp3_19 C15 C16 C17 C18 180.000 10.0 3 -DEF sp3_sp3_28 C16 C17 C18 C19 180.000 10.0 3 -DEF sp3_sp3_37 C17 C18 C19 N21 180.000 10.0 3 -DEF sp2_sp3_26 O21 N21 C19 C18 120.000 20.0 6 -DEF sp2_sp2_9 C22 C21 N21 C19 180.000 5.0 2 -DEF sp2_sp2_12 O22 C21 N21 O21 180.000 5.0 2 -DEF sp2_sp3_32 O22 C21 C22 C23 120.000 20.0 6 -DEF sp3_sp3_46 C21 C22 C23 C24 180.000 10.0 3 -DEF sp2_sp3_38 O23 C24 C23 C22 120.000 20.0 6 -DEF sp2_sp2_13 C23 C24 N22 C25 180.000 5.0 2 -DEF sp2_sp2_16 O23 C24 N22 H22N 180.000 5.0 2 -DEF sp2_sp3_44 C24 N22 C25 C26 120.000 20.0 6 -DEF sp3_sp3_55 N22 C25 C26 C27 180.000 10.0 3 -DEF sp3_sp3_64 C25 C26 C27 C28 180.000 10.0 3 -DEF sp3_sp3_73 C26 C27 C28 C29 180.000 10.0 3 -DEF sp3_sp3_82 C27 C28 C29 N31 180.000 10.0 3 -DEF sp2_sp3_50 O31 N31 C29 C28 120.000 20.0 6 -DEF sp2_sp2_17 C32 C31 N31 C29 180.000 5.0 2 -DEF sp2_sp2_20 O32 C31 N31 O31 180.000 5.0 2 -DEF sp2_sp3_56 O32 C31 C32 C33 120.000 20.0 6 -DEF sp3_sp3_91 C31 C32 C33 H331 180.000 10.0 3 -DEF sp3_sp3_100 N11 C39 C40 C41 180.000 10.0 3 -DEF sp3_sp3_109 C39 C40 C41 C42 180.000 10.0 3 -DEF sp3_sp3_118 C40 C41 C42 C43 180.000 10.0 3 -DEF sp3_sp3_127 C41 C42 C43 N44 180.000 10.0 3 -DEF sp3_sp3_136 C42 C43 N44 O45 180.000 10.0 3 -DEF sp3_sp3_143 C43 N44 O45 S46 60.000 10.0 3 -DEF sp3_sp3_145 N44 O45 S46 O47 -60.000 10.0 3 -DEF sp3_sp3_149 H491 C49 S46 O45 60.000 10.0 3 -DEF sp2_sp3_2 O11 N11 C39 C40 120.000 20.0 6 -DEF sp2_sp2_1 C12 C11 N11 C39 180.000 5.0 2 -DEF sp2_sp2_4 O12 C11 N11 O11 180.000 5.0 2 -DEF sp2_sp3_8 O12 C11 C12 C13 120.000 20.0 6 -DEF sp3_sp3_1 C11 C12 C13 C14 180.000 10.0 3 -DEF sp2_sp3_14 O13 C14 C13 C12 120.000 20.0 6 +DEF sp2_sp2_1 C13 C14 N12 C15 180.000 5.0 2 +DEF sp2_sp3_1 C14 N12 C15 C16 120.000 20.0 6 +DEF sp3_sp3_1 N12 C15 C16 C17 180.000 10.0 3 +DEF sp3_sp3_2 C15 C16 C17 C18 180.000 10.0 3 +DEF sp3_sp3_3 C16 C17 C18 C19 180.000 10.0 3 +DEF sp3_sp3_4 C17 C18 C19 N21 180.000 10.0 3 +DEF sp2_sp3_2 O21 N21 C19 C18 120.000 20.0 6 +DEF sp2_sp2_2 O22 C21 N21 O21 180.000 5.0 2 +DEF sp2_sp3_3 O22 C21 C22 C23 120.000 20.0 6 +DEF sp3_sp3_5 C21 C22 C23 C24 180.000 10.0 3 +DEF sp2_sp3_4 O23 C24 C23 C22 120.000 20.0 6 +DEF sp2_sp2_3 C23 C24 N22 C25 180.000 5.0 2 +DEF sp2_sp3_5 C24 N22 C25 C26 120.000 20.0 6 +DEF sp3_sp3_6 N22 C25 C26 C27 180.000 10.0 3 +DEF sp3_sp3_7 C25 C26 C27 C28 180.000 10.0 3 +DEF sp3_sp3_8 C26 C27 C28 C29 180.000 10.0 3 +DEF sp3_sp3_9 C27 C28 C29 N31 180.000 10.0 3 +DEF sp2_sp3_6 O31 N31 C29 C28 120.000 20.0 6 +DEF sp2_sp2_4 O32 C31 N31 O31 180.000 5.0 2 +DEF sp2_sp3_7 O32 C31 C32 C33 120.000 20.0 6 +DEF sp3_sp3_10 C31 C32 C33 H331 180.000 10.0 3 +DEF sp3_sp3_11 N11 C39 C40 C41 180.000 10.0 3 +DEF sp3_sp3_12 C39 C40 C41 C42 180.000 10.0 3 +DEF sp3_sp3_13 C40 C41 C42 C43 180.000 10.0 3 +DEF sp3_sp3_14 C41 C42 C43 N44 180.000 10.0 3 +DEF sp3_sp3_15 C42 C43 N44 O45 180.000 10.0 3 +DEF sp3_sp3_16 C43 N44 O45 S46 60.000 10.0 3 +DEF sp3_sp3_17 N44 O45 S46 O47 -60.000 10.0 3 +DEF sp3_sp3_18 H491 C49 S46 O45 60.000 10.0 3 +DEF sp2_sp3_8 O11 N11 C39 C40 120.000 20.0 6 +DEF sp2_sp2_5 O12 C11 N11 O11 180.000 5.0 2 +DEF sp2_sp3_9 O12 C11 C12 C13 120.000 20.0 6 +DEF sp3_sp3_19 C11 C12 C13 C14 180.000 10.0 3 +DEF sp2_sp3_10 O13 C14 C13 C12 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -639,14 +633,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DEF acedrg 290 "dictionary generator" -DEF acedrg_database 12 "data source" -DEF rdkit 2019.09.1 "Chemoinformatics tool" -DEF servalcat 0.4.68 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DEF servalcat 0.4.68 'optimization tool' +DEF acedrg 311 'dictionary generator' +DEF 'acedrg_database' 12 'data source' +DEF rdkit 2019.09.1 'Chemoinformatics tool' +DEF servalcat 0.4.95 'optimization tool' +DEF metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DEU.cif b/d/DEU.cif index 2d35b28045..6156266310 100644 --- a/d/DEU.cif +++ b/d/DEU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DEU DEU "CO(III)-(DEUTEROPORPHYRIN IX)" NON-POLYMER 64 38 . data_comp_DEU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,71 +20,71 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DEU CO CO CO CO 2.00 -2.245 1.518 3.895 -DEU CMB CMB C CH3 0 1.544 4.962 1.599 -DEU CMC CMC C CH3 0 -5.258 5.918 5.602 -DEU CMA CMA C CH3 0 0.307 -2.833 1.480 -DEU CMD CMD C CH3 0 -6.982 0.821 6.780 -DEU CAA CAA C CH2 0 -1.495 -3.977 3.797 -DEU CBA CBA C CH2 0 -0.616 -4.401 4.971 -DEU CGA CGA C C 0 0.888 -4.353 4.715 -DEU O1A O1A O O 0 1.405 -5.300 4.086 -DEU CAD CAD C CH2 0 -5.521 -1.951 6.731 -DEU CBD CBD C CH2 0 -5.072 -2.131 8.181 -DEU CGD CGD C C 0 -6.030 -2.931 9.060 -DEU O1D O1D O O 0 -6.954 -2.314 9.631 -DEU C2A C2A C CR5 0 -1.356 -2.529 3.400 -DEU C3A C3A C CR5 0 -0.575 -2.027 2.398 -DEU C4A C4A C CR5 0 -0.762 -0.667 2.382 -DEU NA NA N NRD5 0 -1.625 -0.313 3.377 -DEU C1A C1A C CR5 0 -1.981 -1.460 4.010 -DEU CHB CHB C C1 0 -0.157 0.294 1.567 -DEU C1B C1B C CR5 0 -0.034 1.679 1.872 -DEU C2B C2B C CR15 0 0.921 2.525 1.344 -DEU C3B C3B C CR5 0 0.720 3.744 1.917 -DEU C4B C4B C CR5 0 -0.322 3.616 2.814 -DEU NB NB N NRD5 -1 -0.796 2.336 2.786 -DEU CHC CHC C C1 0 -0.903 4.603 3.605 -DEU C1C C1C C CR5 0 -2.208 4.515 4.170 -DEU C2C C2C C CR15 0 -2.964 5.586 4.603 -DEU C3C C3C C CR5 0 -4.152 5.075 5.030 -DEU C4C C4C C CR5 0 -4.122 3.708 4.818 -DEU NC NC N NRD5 0 -2.915 3.355 4.295 -DEU CHD CHD C C1 0 -5.105 2.773 5.139 -DEU C1D C1D C CR5 0 -4.897 1.407 5.376 -DEU C2D C2D C CR5 0 -5.671 0.530 6.095 -DEU C3D C3D C CR5 0 -5.040 -0.681 6.078 -DEU C4D C4D C CR5 0 -3.862 -0.517 5.374 -DEU ND ND N NRD5 -1 -3.779 0.764 4.932 -DEU CHA CHA C C1 0 -2.901 -1.486 5.064 -DEU O2D O2D O OC -1 -5.842 -4.161 9.164 -DEU O2A O2A O OC -1 1.526 -3.369 5.146 -DEU HMB1 HMB1 H H 0 0.974 5.748 1.587 -DEU HMB2 HMB2 H H 0 1.961 4.854 0.728 -DEU HMB3 HMB3 H H 0 2.233 5.073 2.274 -DEU HMC1 HMC1 H H 0 -6.116 5.581 5.296 -DEU HMC2 HMC2 H H 0 -5.151 6.838 5.311 -DEU HMC3 HMC3 H H 0 -5.226 5.881 6.572 -DEU HMA1 HMA1 H H 0 0.592 -2.292 0.727 -DEU HMA2 HMA2 H H 0 -0.184 -3.600 1.143 -DEU HMA3 HMA3 H H 0 1.088 -3.141 1.967 -DEU HMD1 HMD1 H H 0 -7.627 0.128 6.565 -DEU HMD2 HMD2 H H 0 -7.333 1.675 6.487 -DEU HMD3 HMD3 H H 0 -6.847 0.844 7.742 -DEU HAA1 HAA1 H H 0 -2.432 -4.155 4.033 -DEU HAA2 HAA2 H H 0 -1.293 -4.555 3.030 -DEU HBA1 HBA1 H H 0 -0.857 -5.321 5.228 -DEU HBA2 HBA2 H H 0 -0.818 -3.820 5.741 -DEU HAD1 HAD1 H H 0 -6.502 -1.988 6.697 -DEU HAD2 HAD2 H H 0 -5.204 -2.722 6.211 -DEU HBD1 HBD1 H H 0 -4.948 -1.242 8.587 -DEU HBD2 HBD2 H H 0 -4.197 -2.582 8.185 -DEU HHB HHB H H 0 0.332 0.010 0.807 -DEU H2B H2B H H 0 1.585 2.317 0.695 -DEU HHC HHC H H 0 -0.469 5.441 3.685 -DEU H2C H2C H H 0 -2.713 6.505 4.617 -DEU HHD HHD H H 0 -5.962 3.122 5.337 -DEU HHA HHA H H 0 -2.961 -2.300 5.543 +DEU CO CO CO CO 2.00 1.326 0.792 -0.099 +DEU CMB CMB C CH3 0 4.984 4.714 1.705 +DEU CMC CMC C CH3 0 5.247 -1.206 -3.629 +DEU CMA CMA C CH3 0 -2.599 3.012 3.277 +DEU CMD CMD C CH3 0 0.371 -3.754 -3.265 +DEU CAA CAA C CH2 0 -3.931 0.563 1.836 +DEU CBA CBA C CH2 0 -4.903 1.125 0.801 +DEU CGA CGA C C 0 -5.711 2.337 1.256 +DEU O1A O1A O O 0 -6.816 2.133 1.800 +DEU CAD CAD C CH2 0 -2.268 -3.218 -1.646 +DEU CBD CBD C CH2 0 -2.359 -4.305 -0.575 +DEU CGD CGD C C 0 -2.089 -5.726 -1.061 +DEU O1D O1D O O 0 -3.049 -6.377 -1.526 +DEU C2A C2A C CR5 0 -2.502 1.023 1.677 +DEU C3A C3A C CR5 0 -1.920 2.087 2.298 +DEU C4A C4A C CR5 0 -0.621 2.156 1.856 +DEU NA NA N NRD5 1 -0.374 1.147 0.960 +DEU C1A C1A C CR5 0 -1.545 0.456 0.856 +DEU CHB CHB C C1 0 0.352 3.080 2.227 +DEU C1B C1B C CR5 0 1.680 3.169 1.748 +DEU C2B C2B C CR15 0 2.582 4.114 2.192 +DEU C3B C3B C CR5 0 3.738 3.893 1.511 +DEU C4B C4B C CR5 0 3.522 2.824 0.663 +DEU NB NB N NRD5 -1 2.236 2.361 0.802 +DEU CHC CHC C C1 0 4.434 2.268 -0.218 +DEU C1C C1C C CR5 0 4.195 1.160 -1.068 +DEU C2C C2C C CR15 0 5.132 0.667 -1.947 +DEU C3C C3C C CR5 0 4.549 -0.387 -2.578 +DEU C4C C4C C CR5 0 3.265 -0.519 -2.074 +DEU NC NC N NRD5 1 3.031 0.444 -1.128 +DEU CHD CHD C C1 0 2.328 -1.472 -2.443 +DEU C1D C1D C CR5 0 1.031 -1.633 -1.956 +DEU C2D C2D C CR5 0 0.139 -2.621 -2.298 +DEU C3D C3D C CR5 0 -1.008 -2.388 -1.602 +DEU C4D C4D C CR5 0 -0.796 -1.259 -0.832 +DEU ND ND N NRD5 -1 0.463 -0.781 -1.045 +DEU CHA CHA C C1 0 -1.706 -0.660 0.037 +DEU O2D O2D O OC -1 -0.924 -6.166 -0.970 +DEU O2A O2A O OC -1 -5.228 3.472 1.058 +DEU HMB1 HMB1 H H 0 5.764 4.137 1.669 +DEU HMB2 HMB2 H H 0 4.951 5.157 2.568 +DEU HMB3 HMB3 H H 0 5.045 5.382 1.002 +DEU HMC1 HMC1 H H 0 5.024 -2.144 -3.514 +DEU HMC2 HMC2 H H 0 6.208 -1.092 -3.546 +DEU HMC3 HMC3 H H 0 4.963 -0.913 -4.510 +DEU HMA1 HMA1 H H 0 -1.939 3.493 3.799 +DEU HMA2 HMA2 H H 0 -3.156 2.501 3.885 +DEU HMA3 HMA3 H H 0 -3.150 3.649 2.794 +DEU HMD1 HMD1 H H 0 -0.141 -4.533 -2.997 +DEU HMD2 HMD2 H H 0 1.311 -3.994 -3.278 +DEU HMD3 HMD3 H H 0 0.097 -3.482 -4.156 +DEU HAA1 HAA1 H H 0 -3.961 -0.418 1.789 +DEU HAA2 HAA2 H H 0 -4.257 0.792 2.733 +DEU HBA1 HBA1 H H 0 -5.532 0.412 0.544 +DEU HBA2 HBA2 H H 0 -4.398 1.374 -0.008 +DEU HAD1 HAD1 H H 0 -3.048 -2.629 -1.556 +DEU HAD2 HAD2 H H 0 -2.355 -3.638 -2.529 +DEU HBD1 HBD1 H H 0 -3.261 -4.279 -0.180 +DEU HBD2 HBD2 H H 0 -1.719 -4.097 0.145 +DEU HHB HHB H H 0 0.131 3.739 2.871 +DEU H2B H2B H H 0 2.440 4.789 2.848 +DEU HHC HHC H H 0 5.300 2.647 -0.276 +DEU H2C H2C H H 0 6.016 0.988 -2.096 +DEU HHD HHD H H 0 2.606 -2.074 -3.118 +DEU HHA HHA H H 0 -2.555 -1.072 0.079 loop_ _chem_comp_tree.comp_id @@ -246,10 +245,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DEU NA CO SING n 1.95 0.03 1.95 0.03 -DEU NB CO SING n 1.95 0.03 1.95 0.03 -DEU NC CO SING n 1.95 0.03 1.95 0.03 -DEU ND CO SING n 1.95 0.03 1.95 0.03 +DEU NA CO SINGLE n 1.95 0.03 1.95 0.03 +DEU NB CO SINGLE n 1.95 0.03 1.95 0.03 +DEU NC CO SINGLE n 1.95 0.03 1.95 0.03 +DEU ND CO SINGLE n 1.95 0.03 1.95 0.03 DEU CMB C3B SINGLE n 1.503 0.0100 1.503 0.0100 DEU CMC C3C SINGLE n 1.503 0.0100 1.503 0.0100 DEU CMA C3A SINGLE n 1.501 0.0106 1.501 0.0106 @@ -326,130 +325,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DEU C3B CMB HMB1 109.464 1.50 -DEU C3B CMB HMB2 109.464 1.50 -DEU C3B CMB HMB3 109.464 1.50 -DEU HMB1 CMB HMB2 109.322 1.87 -DEU HMB1 CMB HMB3 109.322 1.87 -DEU HMB2 CMB HMB3 109.322 1.87 -DEU C3C CMC HMC1 109.464 1.50 -DEU C3C CMC HMC2 109.464 1.50 -DEU C3C CMC HMC3 109.464 1.50 -DEU HMC1 CMC HMC2 109.322 1.87 -DEU HMC1 CMC HMC3 109.322 1.87 -DEU HMC2 CMC HMC3 109.322 1.87 -DEU C3A CMA HMA1 109.572 1.50 -DEU C3A CMA HMA2 109.572 1.50 -DEU C3A CMA HMA3 109.572 1.50 -DEU HMA1 CMA HMA2 109.322 1.87 -DEU HMA1 CMA HMA3 109.322 1.87 -DEU HMA2 CMA HMA3 109.322 1.87 -DEU C2D CMD HMD1 109.572 1.50 -DEU C2D CMD HMD2 109.572 1.50 -DEU C2D CMD HMD3 109.572 1.50 -DEU HMD1 CMD HMD2 109.322 1.87 -DEU HMD1 CMD HMD3 109.322 1.87 -DEU HMD2 CMD HMD3 109.322 1.87 -DEU CBA CAA C2A 113.932 3.00 -DEU CBA CAA HAA1 108.631 1.50 -DEU CBA CAA HAA2 108.631 1.50 -DEU C2A CAA HAA1 109.001 1.50 -DEU C2A CAA HAA2 109.001 1.50 -DEU HAA1 CAA HAA2 107.419 2.31 -DEU CAA CBA CGA 114.716 3.00 -DEU CAA CBA HBA1 108.790 1.50 -DEU CAA CBA HBA2 108.790 1.50 -DEU CGA CBA HBA1 108.586 1.50 -DEU CGA CBA HBA2 108.586 1.50 -DEU HBA1 CBA HBA2 107.505 1.50 -DEU CBA CGA O1A 117.968 3.00 -DEU CBA CGA O2A 117.968 3.00 -DEU O1A CGA O2A 124.063 1.82 -DEU CBD CAD C3D 113.932 3.00 -DEU CBD CAD HAD1 108.631 1.50 -DEU CBD CAD HAD2 108.631 1.50 -DEU C3D CAD HAD1 109.001 1.50 -DEU C3D CAD HAD2 109.001 1.50 -DEU HAD1 CAD HAD2 107.419 2.31 -DEU CAD CBD CGD 114.716 3.00 -DEU CAD CBD HBD1 108.790 1.50 -DEU CAD CBD HBD2 108.790 1.50 -DEU CGD CBD HBD1 108.586 1.50 -DEU CGD CBD HBD2 108.586 1.50 -DEU HBD1 CBD HBD2 107.505 1.50 -DEU CBD CGD O1D 117.968 3.00 -DEU CBD CGD O2D 117.968 3.00 -DEU O1D CGD O2D 124.063 1.82 -DEU CAA C2A C3A 125.990 1.50 -DEU CAA C2A C1A 125.377 3.00 -DEU C3A C2A C1A 108.632 3.00 -DEU CMA C3A C2A 124.744 3.00 -DEU CMA C3A C4A 126.624 1.50 -DEU C2A C3A C4A 108.632 3.00 -DEU C3A C4A NA 108.743 1.50 -DEU C3A C4A CHB 128.506 3.00 -DEU NA C4A CHB 122.751 3.00 -DEU C4A NA C1A 105.249 3.00 -DEU C2A C1A NA 108.743 1.50 -DEU C2A C1A CHA 128.506 3.00 -DEU NA C1A CHA 122.751 3.00 -DEU C4A CHB C1B 124.237 3.00 -DEU C4A CHB HHB 117.882 3.00 -DEU C1B CHB HHB 117.882 3.00 -DEU CHB C1B C2B 128.453 3.00 -DEU CHB C1B NB 122.264 3.00 -DEU C2B C1B NB 109.282 2.03 -DEU C1B C2B C3B 107.359 3.00 -DEU C1B C2B H2B 127.148 1.50 -DEU C3B C2B H2B 125.493 1.50 -DEU CMB C3B C2B 123.836 3.00 -DEU CMB C3B C4B 127.562 1.50 -DEU C2B C3B C4B 108.602 3.00 -DEU C3B C4B NB 109.126 1.50 -DEU C3B C4B CHC 128.314 3.00 -DEU NB C4B CHC 122.560 3.00 -DEU C1B NB C4B 105.631 3.00 -DEU C4B CHC C1C 124.237 3.00 -DEU C4B CHC HHC 117.882 3.00 -DEU C1C CHC HHC 117.882 3.00 -DEU CHC C1C C2C 128.453 3.00 -DEU CHC C1C NC 122.264 3.00 -DEU C2C C1C NC 109.282 2.03 -DEU C1C C2C C3C 107.359 3.00 -DEU C1C C2C H2C 127.148 1.50 -DEU C3C C2C H2C 125.493 1.50 -DEU CMC C3C C2C 123.836 3.00 -DEU CMC C3C C4C 127.562 1.50 -DEU C2C C3C C4C 108.602 3.00 -DEU C3C C4C NC 109.126 1.50 -DEU C3C C4C CHD 128.314 3.00 -DEU NC C4C CHD 122.560 3.00 -DEU C1C NC C4C 105.631 3.00 -DEU C4C CHD C1D 124.237 3.00 -DEU C4C CHD HHD 117.882 3.00 -DEU C1D CHD HHD 117.882 3.00 -DEU CHD C1D C2D 128.506 3.00 -DEU CHD C1D ND 122.751 3.00 -DEU C2D C1D ND 108.743 1.50 -DEU CMD C2D C1D 126.624 1.50 -DEU CMD C2D C3D 124.744 3.00 -DEU C1D C2D C3D 108.632 3.00 -DEU CAD C3D C2D 125.990 1.50 -DEU CAD C3D C4D 125.377 3.00 -DEU C2D C3D C4D 108.632 3.00 -DEU C3D C4D ND 108.743 1.50 -DEU C3D C4D CHA 128.506 3.00 -DEU ND C4D CHA 122.751 3.00 -DEU C1D ND C4D 105.249 3.00 -DEU C1A CHA C4D 124.237 3.00 -DEU C1A CHA HHA 117.882 3.00 -DEU C4D CHA HHA 117.882 3.00 -DEU NA CO NC 180.0 5.0 -DEU NA CO ND 90.0 5.0 -DEU NA CO NB 90.0 5.0 -DEU NC CO ND 90.0 5.0 -DEU NC CO NB 90.0 5.0 -DEU ND CO NB 180.0 5.0 +DEU CO NA C4A 127.3755 5.0 +DEU CO NA C1A 127.3755 5.0 +DEU CO NB C1B 127.1845 5.0 +DEU CO NB C4B 127.1845 5.0 +DEU CO NC C1C 127.1845 5.0 +DEU CO NC C4C 127.1845 5.0 +DEU CO ND C1D 127.3755 5.0 +DEU CO ND C4D 127.3755 5.0 +DEU C3B CMB HMB1 109.464 1.50 +DEU C3B CMB HMB2 109.464 1.50 +DEU C3B CMB HMB3 109.464 1.50 +DEU HMB1 CMB HMB2 109.322 1.87 +DEU HMB1 CMB HMB3 109.322 1.87 +DEU HMB2 CMB HMB3 109.322 1.87 +DEU C3C CMC HMC1 109.464 1.50 +DEU C3C CMC HMC2 109.464 1.50 +DEU C3C CMC HMC3 109.464 1.50 +DEU HMC1 CMC HMC2 109.322 1.87 +DEU HMC1 CMC HMC3 109.322 1.87 +DEU HMC2 CMC HMC3 109.322 1.87 +DEU C3A CMA HMA1 109.572 1.50 +DEU C3A CMA HMA2 109.572 1.50 +DEU C3A CMA HMA3 109.572 1.50 +DEU HMA1 CMA HMA2 109.322 1.87 +DEU HMA1 CMA HMA3 109.322 1.87 +DEU HMA2 CMA HMA3 109.322 1.87 +DEU C2D CMD HMD1 109.572 1.50 +DEU C2D CMD HMD2 109.572 1.50 +DEU C2D CMD HMD3 109.572 1.50 +DEU HMD1 CMD HMD2 109.322 1.87 +DEU HMD1 CMD HMD3 109.322 1.87 +DEU HMD2 CMD HMD3 109.322 1.87 +DEU CBA CAA C2A 113.932 3.00 +DEU CBA CAA HAA1 108.631 1.50 +DEU CBA CAA HAA2 108.631 1.50 +DEU C2A CAA HAA1 109.001 1.50 +DEU C2A CAA HAA2 109.001 1.50 +DEU HAA1 CAA HAA2 107.419 2.31 +DEU CAA CBA CGA 114.716 3.00 +DEU CAA CBA HBA1 108.790 1.50 +DEU CAA CBA HBA2 108.790 1.50 +DEU CGA CBA HBA1 108.586 1.50 +DEU CGA CBA HBA2 108.586 1.50 +DEU HBA1 CBA HBA2 107.505 1.50 +DEU CBA CGA O1A 117.968 3.00 +DEU CBA CGA O2A 117.968 3.00 +DEU O1A CGA O2A 124.063 1.82 +DEU CBD CAD C3D 113.932 3.00 +DEU CBD CAD HAD1 108.631 1.50 +DEU CBD CAD HAD2 108.631 1.50 +DEU C3D CAD HAD1 109.001 1.50 +DEU C3D CAD HAD2 109.001 1.50 +DEU HAD1 CAD HAD2 107.419 2.31 +DEU CAD CBD CGD 114.716 3.00 +DEU CAD CBD HBD1 108.790 1.50 +DEU CAD CBD HBD2 108.790 1.50 +DEU CGD CBD HBD1 108.586 1.50 +DEU CGD CBD HBD2 108.586 1.50 +DEU HBD1 CBD HBD2 107.505 1.50 +DEU CBD CGD O1D 117.968 3.00 +DEU CBD CGD O2D 117.968 3.00 +DEU O1D CGD O2D 124.063 1.82 +DEU CAA C2A C3A 125.990 1.50 +DEU CAA C2A C1A 125.377 3.00 +DEU C3A C2A C1A 108.632 3.00 +DEU CMA C3A C2A 124.744 3.00 +DEU CMA C3A C4A 126.624 1.50 +DEU C2A C3A C4A 108.632 3.00 +DEU C3A C4A NA 108.743 1.50 +DEU C3A C4A CHB 128.506 3.00 +DEU NA C4A CHB 122.751 3.00 +DEU C4A NA C1A 105.249 3.00 +DEU C2A C1A NA 108.743 1.50 +DEU C2A C1A CHA 128.506 3.00 +DEU NA C1A CHA 122.751 3.00 +DEU C4A CHB C1B 124.237 3.00 +DEU C4A CHB HHB 117.882 3.00 +DEU C1B CHB HHB 117.882 3.00 +DEU CHB C1B C2B 128.453 3.00 +DEU CHB C1B NB 122.264 3.00 +DEU C2B C1B NB 109.282 2.03 +DEU C1B C2B C3B 107.359 3.00 +DEU C1B C2B H2B 127.148 1.50 +DEU C3B C2B H2B 125.493 1.50 +DEU CMB C3B C2B 123.836 3.00 +DEU CMB C3B C4B 127.562 1.50 +DEU C2B C3B C4B 108.602 3.00 +DEU C3B C4B NB 109.126 1.50 +DEU C3B C4B CHC 128.314 3.00 +DEU NB C4B CHC 122.560 3.00 +DEU C1B NB C4B 105.631 3.00 +DEU C4B CHC C1C 124.237 3.00 +DEU C4B CHC HHC 117.882 3.00 +DEU C1C CHC HHC 117.882 3.00 +DEU CHC C1C C2C 128.453 3.00 +DEU CHC C1C NC 122.264 3.00 +DEU C2C C1C NC 109.282 2.03 +DEU C1C C2C C3C 107.359 3.00 +DEU C1C C2C H2C 127.148 1.50 +DEU C3C C2C H2C 125.493 1.50 +DEU CMC C3C C2C 123.836 3.00 +DEU CMC C3C C4C 127.562 1.50 +DEU C2C C3C C4C 108.602 3.00 +DEU C3C C4C NC 109.126 1.50 +DEU C3C C4C CHD 128.314 3.00 +DEU NC C4C CHD 122.560 3.00 +DEU C1C NC C4C 105.631 3.00 +DEU C4C CHD C1D 124.237 3.00 +DEU C4C CHD HHD 117.882 3.00 +DEU C1D CHD HHD 117.882 3.00 +DEU CHD C1D C2D 128.506 3.00 +DEU CHD C1D ND 122.751 3.00 +DEU C2D C1D ND 108.743 1.50 +DEU CMD C2D C1D 126.624 1.50 +DEU CMD C2D C3D 124.744 3.00 +DEU C1D C2D C3D 108.632 3.00 +DEU CAD C3D C2D 125.990 1.50 +DEU CAD C3D C4D 125.377 3.00 +DEU C2D C3D C4D 108.632 3.00 +DEU C3D C4D ND 108.743 1.50 +DEU C3D C4D CHA 128.506 3.00 +DEU ND C4D CHA 122.751 3.00 +DEU C1D ND C4D 105.249 3.00 +DEU C1A CHA C4D 124.237 3.00 +DEU C1A CHA HHA 117.882 3.00 +DEU C4D CHA HHA 117.882 3.00 +DEU NA CO NC 180.0 8.2 +DEU NA CO ND 90.11 5.31 +DEU NA CO NB 90.11 5.31 +DEU NC CO ND 90.11 5.31 +DEU NC CO NB 90.11 5.31 +DEU ND CO NB 180.0 8.2 loop_ _chem_comp_tor.comp_id @@ -461,70 +468,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DEU sp2_sp3_1 C2B C3B CMB HMB1 150.000 20.0 6 -DEU const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 -DEU const_sp2_sp2_4 CAA C2A C3A CMA 0.000 0.0 1 -DEU const_55 NA C1A C2A C3A 0.000 0.0 1 -DEU const_58 CHA C1A C2A CAA 0.000 0.0 1 -DEU const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 -DEU const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 -DEU const_sp2_sp2_9 C3A C4A NA C1A 0.000 0.0 1 -DEU sp2_sp2_59 C3A C4A CHB C1B 180.000 5.0 2 -DEU sp2_sp2_62 NA C4A CHB HHB 180.000 5.0 2 -DEU const_11 C2A C1A NA C4A 0.000 0.0 1 -DEU sp2_sp2_63 C2A C1A CHA C4D 180.000 5.0 2 -DEU sp2_sp2_66 NA C1A CHA HHA 180.000 5.0 2 -DEU sp2_sp2_67 C2B C1B CHB C4A 180.000 5.0 2 -DEU sp2_sp2_70 NB C1B CHB HHB 180.000 5.0 2 -DEU const_13 NB C1B C2B C3B 0.000 0.0 1 -DEU const_16 CHB C1B C2B H2B 0.000 0.0 1 -DEU const_71 C2B C1B NB C4B 0.000 0.0 1 -DEU const_17 C1B C2B C3B C4B 0.000 0.0 1 -DEU const_20 H2B C2B C3B CMB 0.000 0.0 1 -DEU sp2_sp3_7 C2C C3C CMC HMC1 150.000 20.0 6 -DEU const_21 C2B C3B C4B NB 0.000 0.0 1 -DEU const_24 CMB C3B C4B CHC 0.000 0.0 1 -DEU const_25 C3B C4B NB C1B 0.000 0.0 1 -DEU sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -DEU sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -DEU sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -DEU sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -DEU const_27 NC C1C C2C C3C 0.000 0.0 1 -DEU const_30 CHC C1C C2C H2C 0.000 0.0 1 -DEU const_81 C2C C1C NC C4C 0.000 0.0 1 -DEU const_31 C1C C2C C3C C4C 0.000 0.0 1 -DEU const_34 H2C C2C C3C CMC 0.000 0.0 1 -DEU const_35 C2C C3C C4C NC 0.000 0.0 1 -DEU const_38 CMC C3C C4C CHD 0.000 0.0 1 -DEU const_39 C3C C4C NC C1C 0.000 0.0 1 -DEU sp2_sp2_83 C3C C4C CHD C1D 180.000 5.0 2 -DEU sp2_sp2_86 NC C4C CHD HHD 180.000 5.0 2 -DEU sp2_sp2_87 C2D C1D CHD C4C 180.000 5.0 2 -DEU sp2_sp2_90 ND C1D CHD HHD 180.000 5.0 2 -DEU sp2_sp3_13 C2A C3A CMA HMA1 150.000 20.0 6 -DEU const_41 ND C1D C2D C3D 0.000 0.0 1 -DEU const_44 CHD C1D C2D CMD 0.000 0.0 1 -DEU const_91 C2D C1D ND C4D 0.000 0.0 1 -DEU const_45 C1D C2D C3D C4D 0.000 0.0 1 -DEU const_48 CMD C2D C3D CAD 0.000 0.0 1 -DEU const_49 C2D C3D C4D ND 0.000 0.0 1 -DEU const_52 CAD C3D C4D CHA 0.000 0.0 1 -DEU const_53 C3D C4D ND C1D 0.000 0.0 1 -DEU sp2_sp2_93 C3D C4D CHA C1A 180.000 5.0 2 -DEU sp2_sp2_96 ND C4D CHA HHA 180.000 5.0 2 -DEU sp2_sp3_19 C1D C2D CMD HMD1 150.000 20.0 6 -DEU sp2_sp3_26 C3A C2A CAA CBA -90.000 20.0 6 -DEU sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -DEU sp2_sp3_32 O1A CGA CBA CAA 120.000 20.0 6 -DEU sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -DEU sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -DEU sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +DEU sp2_sp3_1 C2B C3B CMB HMB1 150.000 20.0 6 +DEU const_0 CAA C2A C3A CMA 0.000 0.0 1 +DEU const_1 CHA C1A C2A CAA 0.000 0.0 1 +DEU const_2 CMA C3A C4A CHB 0.000 0.0 1 +DEU const_3 CHB C4A NA C1A 180.000 0.0 1 +DEU sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 +DEU const_4 CHA C1A NA C4A 180.000 0.0 1 +DEU sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +DEU sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +DEU const_5 CHB C1B C2B C3B 180.000 0.0 1 +DEU const_6 CHB C1B NB C4B 180.000 0.0 1 +DEU const_7 C1B C2B C3B CMB 180.000 0.0 1 +DEU sp2_sp3_2 C2C C3C CMC HMC1 150.000 20.0 6 +DEU const_8 CMB C3B C4B CHC 0.000 0.0 1 +DEU const_9 CHC C4B NB C1B 180.000 0.0 1 +DEU sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +DEU sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +DEU const_10 CHC C1C C2C C3C 180.000 0.0 1 +DEU const_11 CHC C1C NC C4C 180.000 0.0 1 +DEU const_12 C1C C2C C3C CMC 180.000 0.0 1 +DEU const_13 CMC C3C C4C CHD 0.000 0.0 1 +DEU const_14 CHD C4C NC C1C 180.000 0.0 1 +DEU sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +DEU sp2_sp2_7 C2D C1D CHD C4C 180.000 5.0 2 +DEU sp2_sp3_3 C2A C3A CMA HMA1 150.000 20.0 6 +DEU const_15 CHD C1D C2D CMD 0.000 0.0 1 +DEU const_16 CHD C1D ND C4D 180.000 0.0 1 +DEU const_17 CMD C2D C3D CAD 0.000 0.0 1 +DEU const_18 CAD C3D C4D CHA 0.000 0.0 1 +DEU const_19 CHA C4D ND C1D 180.000 0.0 1 +DEU sp2_sp2_8 C3D C4D CHA C1A 180.000 5.0 2 +DEU sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +DEU sp2_sp3_5 C3A C2A CAA CBA -90.000 20.0 6 +DEU sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +DEU sp2_sp3_6 O1A CGA CBA CAA 120.000 20.0 6 +DEU sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +DEU sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +DEU sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +DEU plan-11 CO 0.060 +DEU plan-11 NA 0.060 +DEU plan-11 C4A 0.060 +DEU plan-11 C1A 0.060 +DEU plan-12 CO 0.060 +DEU plan-12 NB 0.060 +DEU plan-12 C1B 0.060 +DEU plan-12 C4B 0.060 +DEU plan-13 CO 0.060 +DEU plan-13 NC 0.060 +DEU plan-13 C1C 0.060 +DEU plan-13 C4C 0.060 +DEU plan-14 CO 0.060 +DEU plan-14 ND 0.060 +DEU plan-14 C1D 0.060 +DEU plan-14 C4D 0.060 DEU plan-1 C1A 0.020 DEU plan-1 C2A 0.020 DEU plan-1 C3A 0.020 @@ -617,14 +620,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DEU acedrg 290 "dictionary generator" -DEU acedrg_database 12 "data source" -DEU rdkit 2019.09.1 "Chemoinformatics tool" -DEU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DEU servalcat 0.4.62 'optimization tool' +DEU acedrg 311 'dictionary generator' +DEU 'acedrg_database' 12 'data source' +DEU rdkit 2019.09.1 'Chemoinformatics tool' +DEU servalcat 0.4.93 'optimization tool' +DEU metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DHE.cif b/d/DHE.cif index 52201bd925..f61f907ef2 100644 --- a/d/DHE.cif +++ b/d/DHE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DHE DHE "HEME D" NON-POLYMER 76 48 . data_comp_DHE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DHE FE FE FE FE 2.00 -0.652 15.616 82.532 -DHE CHA CHA C C1 0 -3.109 13.597 81.314 -DHE CHB CHB C C1 0 0.542 16.107 79.409 -DHE CHC CHC C C1 0 1.956 17.523 83.781 -DHE CHD CHD C C1 0 -1.964 15.424 85.667 -DHE NA NA N NRD5 -1 -1.189 14.911 80.622 -DHE C1A C1A C CR5 0 -2.290 14.181 80.331 -DHE C2A C2A C CR5 0 -2.457 14.161 78.959 -DHE C3A C3A C CR5 0 -1.423 14.872 78.410 -DHE C4A C4A C CR5 0 -0.652 15.334 79.448 -DHE CMA CMA C CH3 0 -1.193 15.100 76.939 -DHE CAA CAA C CH2 0 -3.561 13.459 78.211 -DHE CBA CBA C CH2 0 -3.246 12.003 77.880 -DHE CGA CGA C C 0 -4.445 11.182 77.413 -DHE O1A O1A O O 0 -4.766 11.247 76.208 -DHE O2A O2A O OC -1 -5.044 10.487 78.260 -DHE NB NB N NRD5 0 1.164 16.373 81.788 -DHE C1B C1B C CR5 0 1.403 16.441 80.442 -DHE C2B C2B C CR5 0 2.753 16.855 80.198 -DHE OMB OMB O O 0 3.373 16.779 79.153 -DHE C3B C3B C CT 0 3.295 17.401 81.513 -DHE CGB CGB C CH3 0 3.547 18.915 81.341 -DHE CAB CAB C CH2 0 4.596 16.668 81.940 -DHE CBB CBB C C 0 4.480 15.163 82.126 -DHE O1B O1B O O 0 4.169 14.753 83.263 -DHE O2B O2B O OC -1 4.710 14.447 81.128 -DHE C4B C4B C CR5 0 2.095 17.091 82.401 -DHE NC NC N NRD5 0 -0.249 16.514 84.361 -DHE C1C C1C C CR5 0 0.855 17.320 84.622 -DHE C2C C2C C CR5 0 0.723 17.975 85.880 -DHE OMC OMC O O 0 1.417 18.873 86.324 -DHE C3C C3C C CT 0 -0.470 17.337 86.581 -DHE CGC CGC C CH3 0 -1.535 18.424 86.845 -DHE CAC CAC C CH2 0 0.002 16.694 87.916 -DHE CBC CBC C C 0 1.010 15.563 87.784 -DHE O1C O1C O O 0 0.553 14.411 87.634 -DHE O2C O2C O OC -1 2.220 15.869 87.838 -DHE C4C C4C C CR5 0 -0.917 16.359 85.496 -DHE ND ND N NRD5 -1 -2.334 14.668 83.358 -DHE C1D C1D C CR5 0 -2.647 14.614 84.680 -DHE C2D C2D C CR5 0 -3.667 13.712 84.861 -DHE C3D C3D C CR5 0 -3.978 13.195 83.632 -DHE C4D C4D C CR5 0 -3.149 13.801 82.707 -DHE CMD CMD C CH3 0 -4.322 13.335 86.165 -DHE CAD CAD C CH2 0 -5.040 12.167 83.333 -DHE CBD CBD C CH2 0 -6.392 12.773 82.966 -DHE CGD CGD C C 0 -7.519 11.759 82.796 -DHE O1D O1D O O 0 -8.277 11.557 83.768 -DHE O2D O2D O OC -1 -7.627 11.182 81.693 -DHE HHA HHA H H 0 -3.761 12.997 80.979 -DHE HHB HHB H H 0 0.852 16.382 78.554 -DHE HHC HHC H H 0 2.668 18.026 84.137 -DHE HHD HHD H H 0 -2.295 15.336 86.546 -DHE HMA1 HMA1 H H 0 -0.577 15.837 76.807 -DHE HMA2 HMA2 H H 0 -2.032 15.318 76.503 -DHE HMA3 HMA3 H H 0 -0.822 14.297 76.539 -DHE HAA1 HAA1 H H 0 -3.758 13.938 77.376 -DHE HAA2 HAA2 H H 0 -4.385 13.487 78.745 -DHE HBA1 HBA1 H H 0 -2.865 11.572 78.679 -DHE HBA2 HBA2 H H 0 -2.558 11.980 77.176 -DHE HGB1 HGB1 H H 0 4.220 19.060 80.656 -DHE HGB2 HGB2 H H 0 3.854 19.294 82.182 -DHE HGB3 HGB3 H H 0 2.721 19.352 81.076 -DHE HAB1 HAB1 H H 0 4.906 17.058 82.780 -DHE HAB2 HAB2 H H 0 5.282 16.843 81.267 -DHE HGC1 HGC1 H H 0 -1.160 19.121 87.409 -DHE HGC2 HGC2 H H 0 -2.305 18.029 87.287 -DHE HGC3 HGC3 H H 0 -1.816 18.812 86.000 -DHE HAC1 HAC1 H H 0 -0.783 16.352 88.387 -DHE HAC2 HAC2 H H 0 0.394 17.394 88.471 -DHE HMD1 HMD1 H H 0 -5.276 13.215 86.035 -DHE HMD2 HMD2 H H 0 -4.184 14.035 86.822 -DHE HMD3 HMD3 H H 0 -3.936 12.507 86.494 -DHE HAD1 HAD1 H H 0 -5.159 11.575 84.107 -DHE HAD2 HAD2 H H 0 -4.741 11.596 82.592 -DHE HBD1 HBD1 H H 0 -6.294 13.276 82.124 -DHE HBD2 HBD2 H H 0 -6.651 13.416 83.665 +DHE FE FE FE FE 2.00 -0.620 15.532 82.521 +DHE CHA CHA C C1 0 -3.229 13.723 81.223 +DHE CHB CHB C C1 0 0.804 15.672 79.391 +DHE CHC CHC C C1 0 1.902 17.558 83.755 +DHE CHD CHD C C1 0 -2.036 15.397 85.628 +DHE NA NA N NRD5 -1 -1.145 14.806 80.581 +DHE C1A C1A C CR5 0 -2.246 14.074 80.279 +DHE C2A C2A C CR5 0 -2.215 13.756 78.933 +DHE C3A C3A C CR5 0 -1.074 14.303 78.412 +DHE C4A C4A C CR5 0 -0.420 14.944 79.436 +DHE CMA CMA C CH3 0 -0.632 14.199 76.975 +DHE CAA CAA C CH2 0 -3.243 12.946 78.185 +DHE CBA CBA C CH2 0 -3.012 11.439 78.243 +DHE CGA CGA C C 0 -4.198 10.598 77.779 +DHE O1A O1A O O 0 -4.336 10.407 76.552 +DHE O2A O2A O OC -1 -4.970 10.144 78.649 +DHE NB NB N NRD5 1 1.088 16.499 81.704 +DHE C1B C1B C CR5 0 1.451 16.384 80.389 +DHE C2B C2B C CR5 0 2.648 17.133 80.125 +DHE OMB OMB O O 0 3.261 17.202 79.074 +DHE C3B C3B C CT 0 3.020 17.870 81.405 +DHE CGB CGB C CH3 0 2.807 19.383 81.181 +DHE CAB CAB C CH2 0 4.493 17.572 81.804 +DHE CBB CBB C C 0 4.824 16.110 82.057 +DHE O1B O1B O O 0 5.251 15.447 81.088 +DHE O2B O2B O OC -1 4.648 15.681 83.216 +DHE C4B C4B C CR5 0 1.963 17.279 82.331 +DHE NC NC N NRD5 1 -0.159 16.319 84.410 +DHE C1C C1C C CR5 0 0.959 17.103 84.683 +DHE C2C C2C C CR5 0 1.066 17.389 86.077 +DHE OMC OMC O O 0 1.949 18.012 86.640 +DHE C3C C3C C CT 0 -0.149 16.765 86.751 +DHE CGC CGC C CH3 0 -0.991 17.903 87.370 +DHE CAC CAC C CH2 0 0.305 15.758 87.845 +DHE CBC CBC C C 0 1.116 14.569 87.355 +DHE O1C O1C O O 0 0.480 13.549 87.015 +DHE O2C O2C O OC -1 2.359 14.696 87.333 +DHE C4C C4C C CR5 0 -0.827 16.124 85.542 +DHE ND ND N NRD5 -1 -2.384 14.675 83.301 +DHE C1D C1D C CR5 0 -2.799 14.732 84.595 +DHE C2D C2D C CR5 0 -4.009 14.092 84.707 +DHE C3D C3D C CR5 0 -4.336 13.615 83.467 +DHE C4D C4D C CR5 0 -3.322 13.987 82.603 +DHE CMD CMD C CH3 0 -4.830 13.920 85.960 +DHE CAD CAD C CH2 0 -5.580 12.842 83.105 +DHE CBD CBD C CH2 0 -6.735 13.711 82.615 +DHE CGD CGD C C 0 -8.112 13.060 82.714 +DHE O1D O1D O O 0 -8.784 13.267 83.746 +DHE O2D O2D O OC -1 -8.497 12.354 81.758 +DHE HHA HHA H H 0 -3.951 13.225 80.870 +DHE HHB HHB H H 0 1.270 15.670 78.564 +DHE HHC HHC H H 0 2.574 18.125 84.093 +DHE HHD HHD H H 0 -2.405 15.319 86.493 +DHE HMA1 HMA1 H H 0 0.057 14.854 76.787 +DHE HMA2 HMA2 H H 0 -1.385 14.366 76.385 +DHE HMA3 HMA3 H H 0 -0.283 13.309 76.806 +DHE HAA1 HAA1 H H 0 -3.269 13.224 77.244 +DHE HAA2 HAA2 H H 0 -4.135 13.139 78.548 +DHE HBA1 HBA1 H H 0 -2.793 11.187 79.170 +DHE HBA2 HBA2 H H 0 -2.232 11.216 77.685 +DHE HGB1 HGB1 H H 0 3.390 19.694 80.468 +DHE HGB2 HGB2 H H 0 3.009 19.867 81.999 +DHE HGB3 HGB3 H H 0 1.883 19.545 80.933 +DHE HAB1 HAB1 H H 0 4.700 18.079 82.613 +DHE HAB2 HAB2 H H 0 5.076 17.902 81.094 +DHE HGC1 HGC1 H H 0 -0.463 18.379 88.033 +DHE HGC2 HGC2 H H 0 -1.783 17.532 87.794 +DHE HGC3 HGC3 H H 0 -1.261 18.521 86.672 +DHE HAC1 HAC1 H H 0 -0.491 15.420 88.300 +DHE HAC2 HAC2 H H 0 0.837 16.242 88.506 +DHE HMD1 HMD1 H H 0 -5.775 13.989 85.750 +DHE HMD2 HMD2 H H 0 -4.604 14.610 86.603 +DHE HMD3 HMD3 H H 0 -4.650 13.048 86.349 +DHE HAD1 HAD1 H H 0 -5.884 12.321 83.879 +DHE HAD2 HAD2 H H 0 -5.363 12.187 82.405 +DHE HBD1 HBD1 H H 0 -6.571 13.953 81.674 +DHE HBD2 HBD2 H H 0 -6.747 14.547 83.136 loop_ _chem_comp_tree.comp_id @@ -282,10 +281,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DHE FE NA SING n 2.04 0.09 2.04 0.09 -DHE FE NB SING n 2.04 0.09 2.04 0.09 -DHE FE NC SING n 2.04 0.09 2.04 0.09 -DHE FE ND SING n 2.04 0.09 2.04 0.09 +DHE FE NA SINGLE n 2.04 0.09 2.04 0.09 +DHE FE NB SINGLE n 2.04 0.09 2.04 0.09 +DHE FE NC SINGLE n 2.04 0.09 2.04 0.09 +DHE FE ND SINGLE n 2.04 0.09 2.04 0.09 DHE CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 DHE CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 DHE CHB C4A DOUBLE n 1.411 0.0200 1.411 0.0200 @@ -374,154 +373,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DHE C1A CHA C4D 124.237 3.00 -DHE C1A CHA HHA 117.882 3.00 -DHE C4D CHA HHA 117.882 3.00 -DHE C4A CHB C1B 128.448 1.50 -DHE C4A CHB HHB 116.610 3.00 -DHE C1B CHB HHB 114.942 3.00 -DHE C4B CHC C1C 124.350 3.00 -DHE C4B CHC HHC 117.926 2.75 -DHE C1C CHC HHC 117.724 3.00 -DHE C4C CHD C1D 126.159 3.00 -DHE C4C CHD HHD 116.964 1.50 -DHE C1D CHD HHD 116.878 3.00 -DHE C1A NA C4A 105.249 3.00 -DHE CHA C1A NA 122.751 3.00 -DHE CHA C1A C2A 128.506 3.00 -DHE NA C1A C2A 108.743 1.50 -DHE C1A C2A C3A 108.632 3.00 -DHE C1A C2A CAA 125.377 3.00 -DHE C3A C2A CAA 125.990 1.50 -DHE C2A C3A C4A 108.632 3.00 -DHE C2A C3A CMA 124.744 3.00 -DHE C4A C3A CMA 126.624 1.50 -DHE CHB C4A NA 122.751 3.00 -DHE CHB C4A C3A 128.506 3.00 -DHE NA C4A C3A 108.743 1.50 -DHE C3A CMA HMA1 109.572 1.50 -DHE C3A CMA HMA2 109.572 1.50 -DHE C3A CMA HMA3 109.572 1.50 -DHE HMA1 CMA HMA2 109.322 1.87 -DHE HMA1 CMA HMA3 109.322 1.87 -DHE HMA2 CMA HMA3 109.322 1.87 -DHE C2A CAA CBA 113.932 3.00 -DHE C2A CAA HAA1 109.001 1.50 -DHE C2A CAA HAA2 109.001 1.50 -DHE CBA CAA HAA1 108.631 1.50 -DHE CBA CAA HAA2 108.631 1.50 -DHE HAA1 CAA HAA2 107.419 2.31 -DHE CAA CBA CGA 114.716 3.00 -DHE CAA CBA HBA1 108.790 1.50 -DHE CAA CBA HBA2 108.790 1.50 -DHE CGA CBA HBA1 108.586 1.50 -DHE CGA CBA HBA2 108.586 1.50 -DHE HBA1 CBA HBA2 107.505 1.50 -DHE CBA CGA O1A 117.968 3.00 -DHE CBA CGA O2A 117.968 3.00 -DHE O1A CGA O2A 124.063 1.82 -DHE C1B NB C4B 106.295 3.00 -DHE CHB C1B NB 127.878 1.83 -DHE CHB C1B C2B 121.595 1.50 -DHE NB C1B C2B 110.526 1.50 -DHE C1B C2B OMB 126.517 1.50 -DHE C1B C2B C3B 109.148 3.00 -DHE OMB C2B C3B 124.335 1.91 -DHE C2B C3B CGB 110.148 2.99 -DHE C2B C3B CAB 109.558 3.00 -DHE C2B C3B C4B 102.847 3.00 -DHE CGB C3B CAB 109.479 1.51 -DHE CGB C3B C4B 112.221 2.04 -DHE CAB C3B C4B 111.549 3.00 -DHE C3B CGB HGB1 109.469 1.50 -DHE C3B CGB HGB2 109.469 1.50 -DHE C3B CGB HGB3 109.469 1.50 -DHE HGB1 CGB HGB2 109.332 1.58 -DHE HGB1 CGB HGB3 109.332 1.58 -DHE HGB2 CGB HGB3 109.332 1.58 -DHE C3B CAB CBB 112.827 3.00 -DHE C3B CAB HAB1 108.123 1.50 -DHE C3B CAB HAB2 108.123 1.50 -DHE CBB CAB HAB1 108.667 1.50 -DHE CBB CAB HAB2 108.667 1.50 -DHE HAB1 CAB HAB2 107.489 1.50 -DHE CAB CBB O1B 117.000 3.00 -DHE CAB CBB O2B 117.000 3.00 -DHE O1B CBB O2B 125.999 3.00 -DHE CHC C4B NB 122.534 3.00 -DHE CHC C4B C3B 124.177 3.00 -DHE NB C4B C3B 113.289 1.50 -DHE C1C NC C4C 106.295 3.00 -DHE CHC C1C NC 125.820 3.00 -DHE CHC C1C C2C 122.691 3.00 -DHE NC C1C C2C 111.489 1.50 -DHE C1C C2C OMC 126.517 1.50 -DHE C1C C2C C3C 109.148 3.00 -DHE OMC C2C C3C 124.335 1.91 -DHE C2C C3C CGC 110.148 2.99 -DHE C2C C3C CAC 109.558 3.00 -DHE C2C C3C C4C 102.847 3.00 -DHE CGC C3C CAC 109.479 1.51 -DHE CGC C3C C4C 112.221 2.04 -DHE CAC C3C C4C 111.549 3.00 -DHE C3C CGC HGC1 109.469 1.50 -DHE C3C CGC HGC2 109.469 1.50 -DHE C3C CGC HGC3 109.469 1.50 -DHE HGC1 CGC HGC2 109.332 1.58 -DHE HGC1 CGC HGC3 109.332 1.58 -DHE HGC2 CGC HGC3 109.332 1.58 -DHE C3C CAC CBC 112.827 3.00 -DHE C3C CAC HAC1 108.123 1.50 -DHE C3C CAC HAC2 108.123 1.50 -DHE CBC CAC HAC1 108.667 1.50 -DHE CBC CAC HAC2 108.667 1.50 -DHE HAC1 CAC HAC2 107.489 1.50 -DHE CAC CBC O1C 117.000 3.00 -DHE CAC CBC O2C 117.000 3.00 -DHE O1C CBC O2C 125.999 3.00 -DHE CHD C4C NC 123.805 1.50 -DHE CHD C4C C3C 123.542 3.00 -DHE NC C4C C3C 112.653 1.50 -DHE C1D ND C4D 105.249 3.00 -DHE CHD C1D ND 122.751 3.00 -DHE CHD C1D C2D 128.506 3.00 -DHE ND C1D C2D 108.743 1.50 -DHE C1D C2D C3D 108.632 3.00 -DHE C1D C2D CMD 126.624 1.50 -DHE C3D C2D CMD 124.744 3.00 -DHE C2D C3D C4D 108.632 3.00 -DHE C2D C3D CAD 125.990 1.50 -DHE C4D C3D CAD 125.377 3.00 -DHE CHA C4D ND 122.751 3.00 -DHE CHA C4D C3D 128.506 3.00 -DHE ND C4D C3D 108.743 1.50 -DHE C2D CMD HMD1 109.572 1.50 -DHE C2D CMD HMD2 109.572 1.50 -DHE C2D CMD HMD3 109.572 1.50 -DHE HMD1 CMD HMD2 109.322 1.87 -DHE HMD1 CMD HMD3 109.322 1.87 -DHE HMD2 CMD HMD3 109.322 1.87 -DHE C3D CAD CBD 113.932 3.00 -DHE C3D CAD HAD1 109.001 1.50 -DHE C3D CAD HAD2 109.001 1.50 -DHE CBD CAD HAD1 108.631 1.50 -DHE CBD CAD HAD2 108.631 1.50 -DHE HAD1 CAD HAD2 107.419 2.31 -DHE CAD CBD CGD 114.716 3.00 -DHE CAD CBD HBD1 108.790 1.50 -DHE CAD CBD HBD2 108.790 1.50 -DHE CGD CBD HBD1 108.586 1.50 -DHE CGD CBD HBD2 108.586 1.50 -DHE HBD1 CBD HBD2 107.505 1.50 -DHE CBD CGD O1D 117.968 3.00 -DHE CBD CGD O2D 117.968 3.00 -DHE O1D CGD O2D 124.063 1.82 -DHE NA FE NB 90.0 5.0 -DHE NA FE ND 90.0 5.0 -DHE NA FE NC 180.0 5.0 -DHE NB FE ND 180.0 5.0 -DHE NB FE NC 90.0 5.0 -DHE ND FE NC 90.0 5.0 +DHE FE NA C1A 127.3755 5.0 +DHE FE NA C4A 127.3755 5.0 +DHE FE NB C1B 126.8525 5.0 +DHE FE NB C4B 126.8525 5.0 +DHE FE NC C1C 126.8525 5.0 +DHE FE NC C4C 126.8525 5.0 +DHE FE ND C1D 127.3755 5.0 +DHE FE ND C4D 127.3755 5.0 +DHE C1A CHA C4D 124.237 3.00 +DHE C1A CHA HHA 117.882 3.00 +DHE C4D CHA HHA 117.882 3.00 +DHE C4A CHB C1B 128.448 1.50 +DHE C4A CHB HHB 116.610 3.00 +DHE C1B CHB HHB 114.942 3.00 +DHE C4B CHC C1C 124.350 3.00 +DHE C4B CHC HHC 117.926 2.75 +DHE C1C CHC HHC 117.724 3.00 +DHE C4C CHD C1D 126.159 3.00 +DHE C4C CHD HHD 116.964 1.50 +DHE C1D CHD HHD 116.878 3.00 +DHE C1A NA C4A 105.249 3.00 +DHE CHA C1A NA 122.751 3.00 +DHE CHA C1A C2A 128.506 3.00 +DHE NA C1A C2A 108.743 1.50 +DHE C1A C2A C3A 108.632 3.00 +DHE C1A C2A CAA 125.377 3.00 +DHE C3A C2A CAA 125.990 1.50 +DHE C2A C3A C4A 108.632 3.00 +DHE C2A C3A CMA 124.744 3.00 +DHE C4A C3A CMA 126.624 1.50 +DHE CHB C4A NA 122.751 3.00 +DHE CHB C4A C3A 128.506 3.00 +DHE NA C4A C3A 108.743 1.50 +DHE C3A CMA HMA1 109.572 1.50 +DHE C3A CMA HMA2 109.572 1.50 +DHE C3A CMA HMA3 109.572 1.50 +DHE HMA1 CMA HMA2 109.322 1.87 +DHE HMA1 CMA HMA3 109.322 1.87 +DHE HMA2 CMA HMA3 109.322 1.87 +DHE C2A CAA CBA 113.932 3.00 +DHE C2A CAA HAA1 109.001 1.50 +DHE C2A CAA HAA2 109.001 1.50 +DHE CBA CAA HAA1 108.631 1.50 +DHE CBA CAA HAA2 108.631 1.50 +DHE HAA1 CAA HAA2 107.419 2.31 +DHE CAA CBA CGA 114.716 3.00 +DHE CAA CBA HBA1 108.790 1.50 +DHE CAA CBA HBA2 108.790 1.50 +DHE CGA CBA HBA1 108.586 1.50 +DHE CGA CBA HBA2 108.586 1.50 +DHE HBA1 CBA HBA2 107.505 1.50 +DHE CBA CGA O1A 117.968 3.00 +DHE CBA CGA O2A 117.968 3.00 +DHE O1A CGA O2A 124.063 1.82 +DHE C1B NB C4B 106.295 3.00 +DHE CHB C1B NB 127.878 1.83 +DHE CHB C1B C2B 121.595 1.50 +DHE NB C1B C2B 110.526 1.50 +DHE C1B C2B OMB 126.517 1.50 +DHE C1B C2B C3B 109.148 3.00 +DHE OMB C2B C3B 124.335 1.91 +DHE C2B C3B CGB 110.148 2.99 +DHE C2B C3B CAB 109.558 3.00 +DHE C2B C3B C4B 102.847 3.00 +DHE CGB C3B CAB 109.479 1.51 +DHE CGB C3B C4B 112.221 2.04 +DHE CAB C3B C4B 111.549 3.00 +DHE C3B CGB HGB1 109.469 1.50 +DHE C3B CGB HGB2 109.469 1.50 +DHE C3B CGB HGB3 109.469 1.50 +DHE HGB1 CGB HGB2 109.332 1.58 +DHE HGB1 CGB HGB3 109.332 1.58 +DHE HGB2 CGB HGB3 109.332 1.58 +DHE C3B CAB CBB 112.827 3.00 +DHE C3B CAB HAB1 108.123 1.50 +DHE C3B CAB HAB2 108.123 1.50 +DHE CBB CAB HAB1 108.667 1.50 +DHE CBB CAB HAB2 108.667 1.50 +DHE HAB1 CAB HAB2 107.489 1.50 +DHE CAB CBB O1B 117.000 3.00 +DHE CAB CBB O2B 117.000 3.00 +DHE O1B CBB O2B 125.999 3.00 +DHE CHC C4B NB 122.534 3.00 +DHE CHC C4B C3B 124.177 3.00 +DHE NB C4B C3B 113.289 1.50 +DHE C1C NC C4C 106.295 3.00 +DHE CHC C1C NC 125.820 3.00 +DHE CHC C1C C2C 122.691 3.00 +DHE NC C1C C2C 111.489 1.50 +DHE C1C C2C OMC 126.517 1.50 +DHE C1C C2C C3C 109.148 3.00 +DHE OMC C2C C3C 124.335 1.91 +DHE C2C C3C CGC 110.148 2.99 +DHE C2C C3C CAC 109.558 3.00 +DHE C2C C3C C4C 102.847 3.00 +DHE CGC C3C CAC 109.479 1.51 +DHE CGC C3C C4C 112.221 2.04 +DHE CAC C3C C4C 111.549 3.00 +DHE C3C CGC HGC1 109.469 1.50 +DHE C3C CGC HGC2 109.469 1.50 +DHE C3C CGC HGC3 109.469 1.50 +DHE HGC1 CGC HGC2 109.332 1.58 +DHE HGC1 CGC HGC3 109.332 1.58 +DHE HGC2 CGC HGC3 109.332 1.58 +DHE C3C CAC CBC 112.827 3.00 +DHE C3C CAC HAC1 108.123 1.50 +DHE C3C CAC HAC2 108.123 1.50 +DHE CBC CAC HAC1 108.667 1.50 +DHE CBC CAC HAC2 108.667 1.50 +DHE HAC1 CAC HAC2 107.489 1.50 +DHE CAC CBC O1C 117.000 3.00 +DHE CAC CBC O2C 117.000 3.00 +DHE O1C CBC O2C 125.999 3.00 +DHE CHD C4C NC 123.805 1.50 +DHE CHD C4C C3C 123.542 3.00 +DHE NC C4C C3C 112.653 1.50 +DHE C1D ND C4D 105.249 3.00 +DHE CHD C1D ND 122.751 3.00 +DHE CHD C1D C2D 128.506 3.00 +DHE ND C1D C2D 108.743 1.50 +DHE C1D C2D C3D 108.632 3.00 +DHE C1D C2D CMD 126.624 1.50 +DHE C3D C2D CMD 124.744 3.00 +DHE C2D C3D C4D 108.632 3.00 +DHE C2D C3D CAD 125.990 1.50 +DHE C4D C3D CAD 125.377 3.00 +DHE CHA C4D ND 122.751 3.00 +DHE CHA C4D C3D 128.506 3.00 +DHE ND C4D C3D 108.743 1.50 +DHE C2D CMD HMD1 109.572 1.50 +DHE C2D CMD HMD2 109.572 1.50 +DHE C2D CMD HMD3 109.572 1.50 +DHE HMD1 CMD HMD2 109.322 1.87 +DHE HMD1 CMD HMD3 109.322 1.87 +DHE HMD2 CMD HMD3 109.322 1.87 +DHE C3D CAD CBD 113.932 3.00 +DHE C3D CAD HAD1 109.001 1.50 +DHE C3D CAD HAD2 109.001 1.50 +DHE CBD CAD HAD1 108.631 1.50 +DHE CBD CAD HAD2 108.631 1.50 +DHE HAD1 CAD HAD2 107.419 2.31 +DHE CAD CBD CGD 114.716 3.00 +DHE CAD CBD HBD1 108.790 1.50 +DHE CAD CBD HBD2 108.790 1.50 +DHE CGD CBD HBD1 108.586 1.50 +DHE CGD CBD HBD2 108.586 1.50 +DHE HBD1 CBD HBD2 107.505 1.50 +DHE CBD CGD O1D 117.968 3.00 +DHE CBD CGD O2D 117.968 3.00 +DHE O1D CGD O2D 124.063 1.82 +DHE NA FE NB 89.77 6.92 +DHE NA FE ND 89.77 6.92 +DHE NA FE NC 172.48 12.51 +DHE NB FE ND 172.48 12.51 +DHE NB FE NC 89.77 6.92 +DHE ND FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -533,64 +540,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DHE sp2_sp2_45 C3D C4D CHA C1A 180.000 5.0 2 -DHE sp2_sp2_48 ND C4D CHA HHA 180.000 5.0 2 -DHE sp2_sp2_41 C2A C1A CHA C4D 180.000 5.0 2 -DHE sp2_sp2_44 NA C1A CHA HHA 180.000 5.0 2 -DHE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -DHE sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 -DHE sp2_sp2_15 C2B C1B NB C4B 0.000 5.0 1 -DHE sp2_sp2_75 C3B C4B NB C1B 0.000 5.0 1 -DHE sp2_sp2_17 NB C1B C2B C3B 0.000 5.0 1 -DHE sp2_sp2_20 CHB C1B C2B OMB 0.000 5.0 1 -DHE sp2_sp3_5 OMB C2B C3B CGB -60.000 20.0 6 -DHE sp3_sp3_13 CAB C3B CGB HGB1 60.000 10.0 3 -DHE sp3_sp3_22 CGB C3B CAB CBB 60.000 10.0 3 -DHE sp2_sp3_11 CHC C4B C3B CGB -60.000 20.0 6 -DHE sp2_sp2_53 C2B C1B CHB C4A 180.000 5.0 2 -DHE sp2_sp2_56 NB C1B CHB HHB 180.000 5.0 2 -DHE sp2_sp2_49 C3A C4A CHB C1B 180.000 5.0 2 -DHE sp2_sp2_52 NA C4A CHB HHB 180.000 5.0 2 -DHE sp2_sp3_44 O1B CBB CAB C3B 120.000 20.0 6 -DHE sp2_sp2_21 C2C C1C NC C4C 0.000 5.0 1 -DHE sp2_sp2_77 C3C C4C NC C1C 0.000 5.0 1 -DHE sp2_sp2_23 NC C1C C2C C3C 0.000 5.0 1 -DHE sp2_sp2_26 CHC C1C C2C OMC 0.000 5.0 1 -DHE sp2_sp3_17 OMC C2C C3C CGC -60.000 20.0 6 -DHE sp2_sp2_57 C3B C4B CHC C1C 180.000 5.0 2 -DHE sp2_sp2_60 NB C4B CHC HHC 180.000 5.0 2 -DHE sp2_sp2_61 C2C C1C CHC C4B 180.000 5.0 2 -DHE sp2_sp2_64 NC C1C CHC HHC 180.000 5.0 2 -DHE sp3_sp3_31 CAC C3C CGC HGC1 60.000 10.0 3 -DHE sp3_sp3_40 CGC C3C CAC CBC 60.000 10.0 3 -DHE sp2_sp3_23 CHD C4C C3C CGC -60.000 20.0 6 -DHE sp2_sp3_50 O1C CBC CAC C3C 120.000 20.0 6 -DHE const_27 C2D C1D ND C4D 0.000 0.0 1 -DHE const_79 C3D C4D ND C1D 0.000 0.0 1 -DHE const_29 ND C1D C2D C3D 0.000 0.0 1 -DHE const_32 CHD C1D C2D CMD 0.000 0.0 1 -DHE const_33 C1D C2D C3D C4D 0.000 0.0 1 -DHE const_36 CMD C2D C3D CAD 0.000 0.0 1 -DHE sp2_sp3_55 C1D C2D CMD HMD1 150.000 20.0 6 -DHE sp2_sp2_65 C3C C4C CHD C1D 180.000 5.0 2 -DHE sp2_sp2_68 NC C4C CHD HHD 180.000 5.0 2 -DHE sp2_sp2_69 C2D C1D CHD C4C 180.000 5.0 2 -DHE sp2_sp2_72 ND C1D CHD HHD 180.000 5.0 2 -DHE const_37 C2D C3D C4D ND 0.000 0.0 1 -DHE const_40 CAD C3D C4D CHA 0.000 0.0 1 -DHE sp2_sp3_62 C2D C3D CAD CBD -90.000 20.0 6 -DHE sp3_sp3_46 C3D CAD CBD CGD 180.000 10.0 3 -DHE sp2_sp3_68 O1D CGD CBD CAD 120.000 20.0 6 -DHE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -DHE const_73 C3A C4A NA C1A 0.000 0.0 1 -DHE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -DHE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -DHE sp2_sp3_26 C1A C2A CAA CBA -90.000 20.0 6 -DHE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -DHE const_10 CAA C2A C3A CMA 0.000 0.0 1 -DHE const_11 C2A C3A C4A NA 0.000 0.0 1 -DHE const_14 CMA C3A C4A CHB 0.000 0.0 1 -DHE sp2_sp3_31 C2A C3A CMA HMA1 150.000 20.0 6 +DHE sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +DHE sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +DHE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +DHE sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +DHE sp2_sp2_3 CHB C1B NB C4B 180.000 5.0 1 +DHE sp2_sp2_4 CHC C4B NB C1B 180.000 5.0 1 +DHE sp2_sp2_5 CHB C1B C2B OMB 0.000 5.0 1 +DHE sp2_sp3_2 OMB C2B C3B CGB -60.000 20.0 6 +DHE sp3_sp3_2 CAB C3B CGB HGB1 60.000 10.0 3 +DHE sp3_sp3_3 CGB C3B CAB CBB 60.000 10.0 3 +DHE sp2_sp3_3 CHC C4B C3B CGB -60.000 20.0 6 +DHE sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +DHE sp2_sp2_7 NA C4A CHB C1B 0.000 5.0 2 +DHE sp2_sp3_4 O1B CBB CAB C3B 120.000 20.0 6 +DHE sp2_sp2_8 CHC C1C NC C4C 180.000 5.0 1 +DHE sp2_sp2_9 CHD C4C NC C1C 180.000 5.0 1 +DHE sp2_sp2_10 CHC C1C C2C OMC 0.000 5.0 1 +DHE sp2_sp3_5 OMC C2C C3C CGC -60.000 20.0 6 +DHE sp2_sp2_11 NB C4B CHC C1C 0.000 5.0 2 +DHE sp2_sp2_12 NC C1C CHC C4B 0.000 5.0 2 +DHE sp3_sp3_4 CAC C3C CGC HGC1 60.000 10.0 3 +DHE sp3_sp3_5 CGC C3C CAC CBC 60.000 10.0 3 +DHE sp2_sp3_6 CHD C4C C3C CGC -60.000 20.0 6 +DHE sp2_sp3_7 O1C CBC CAC C3C 120.000 20.0 6 +DHE const_0 CHD C1D ND C4D 180.000 0.0 1 +DHE const_1 CHA C4D ND C1D 180.000 0.0 1 +DHE const_2 CHD C1D C2D CMD 0.000 0.0 1 +DHE const_3 CMD C2D C3D CAD 0.000 0.0 1 +DHE sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +DHE sp2_sp2_13 NC C4C CHD C1D 0.000 5.0 2 +DHE sp2_sp2_14 ND C1D CHD C4C 0.000 5.0 2 +DHE const_4 CAD C3D C4D CHA 0.000 0.0 1 +DHE sp2_sp3_9 C2D C3D CAD CBD -90.000 20.0 6 +DHE sp3_sp3_6 C3D CAD CBD CGD 180.000 10.0 3 +DHE sp2_sp3_10 O1D CGD CBD CAD 120.000 20.0 6 +DHE const_5 CHA C1A NA C4A 180.000 0.0 1 +DHE const_6 CHB C4A NA C1A 180.000 0.0 1 +DHE const_7 CHA C1A C2A CAA 0.000 0.0 1 +DHE sp2_sp3_11 C1A C2A CAA CBA -90.000 20.0 6 +DHE const_8 CAA C2A C3A CMA 0.000 0.0 1 +DHE const_9 CMA C3A C4A CHB 0.000 0.0 1 +DHE sp2_sp3_12 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -608,6 +599,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +DHE plan-17 FE 0.060 +DHE plan-17 NA 0.060 +DHE plan-17 C1A 0.060 +DHE plan-17 C4A 0.060 +DHE plan-18 FE 0.060 +DHE plan-18 NB 0.060 +DHE plan-18 C1B 0.060 +DHE plan-18 C4B 0.060 +DHE plan-19 FE 0.060 +DHE plan-19 NC 0.060 +DHE plan-19 C1C 0.060 +DHE plan-19 C4C 0.060 +DHE plan-20 FE 0.060 +DHE plan-20 ND 0.060 +DHE plan-20 C1D 0.060 +DHE plan-20 C4D 0.060 DHE plan-1 C1D 0.020 DHE plan-1 C2D 0.020 DHE plan-1 C3D 0.020 @@ -714,14 +721,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DHE acedrg 290 "dictionary generator" -DHE acedrg_database 12 "data source" -DHE rdkit 2019.09.1 "Chemoinformatics tool" -DHE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DHE servalcat 0.4.62 'optimization tool' +DHE acedrg 311 'dictionary generator' +DHE 'acedrg_database' 12 'data source' +DHE rdkit 2019.09.1 'Chemoinformatics tool' +DHE servalcat 0.4.93 'optimization tool' +DHE metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DOS.cif b/d/DOS.cif index b9d57373f4..69b1dd465c 100644 --- a/d/DOS.cif +++ b/d/DOS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DOS DOS "DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)" NON-POLYMER 48 29 . data_comp_DOS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DOS OS OS OS OS 1.00 22.928 1.858 48.635 -DOS N2 N2 N NRD6 0 24.314 2.610 47.319 -DOS C3 C3 C CR16 0 24.193 3.621 46.447 -DOS C4 C4 C CR16 0 25.143 4.600 46.280 -DOS C5 C5 C CR16 0 26.281 4.542 47.046 -DOS C6 C6 C CR16 0 26.432 3.514 47.953 -DOS C7 C7 C CR6 0 25.432 2.556 48.062 -DOS C8 C8 C CR6 0 25.529 1.423 49.020 -DOS C9 C9 C CR16 0 26.625 0.570 49.037 -DOS CG CG C CR15 0 23.421 3.996 50.902 -DOS C10 C10 C CR16 0 26.657 -0.466 49.946 -DOS C11 C11 C CR16 0 25.600 -0.638 50.805 -DOS C12 C12 C CR16 0 24.544 0.239 50.726 -DOS N13 N13 N NRD6 0 24.485 1.256 49.853 -DOS N26 N26 N NRD6 0 23.017 -0.029 47.753 -DOS C27 C27 C CR16 0 23.504 -0.273 46.527 -DOS C28 C28 C CR16 0 22.773 -0.852 45.517 -DOS C29 C29 C CR16 0 21.474 -1.210 45.775 -DOS C30 C30 C CR16 0 20.946 -0.976 47.026 -DOS C31 C31 C CR6 0 21.745 -0.391 48.001 -DOS C32 C32 C CR6 0 21.236 -0.111 49.371 -DOS C33 C33 C CR16 0 20.631 -1.094 50.144 -DOS C34 C34 C CR16 0 20.181 -0.774 51.407 -DOS C35 C35 C CR16 0 20.352 0.504 51.877 -DOS C36 C36 C CR16 0 20.967 1.424 51.060 -DOS N37 N37 N NRD6 0 21.415 1.142 49.828 -DOS ND1 ND1 N NRD5 -1 22.898 3.681 49.675 -DOS CD2 CD2 C CR15 0 22.816 5.098 51.366 -DOS CE1 CE1 C CR15 0 21.969 4.631 49.433 -DOS NE2 NE2 N NRD5 0 21.892 5.516 50.450 -DOS H3 H3 H H 0 23.410 3.659 45.921 -DOS H4 H4 H H 0 25.016 5.294 45.655 -DOS H5 H5 H H 0 26.952 5.199 46.955 -DOS H6 H6 H H 0 27.209 3.456 48.486 -DOS H9 H9 H H 0 27.344 0.706 48.440 -DOS HG HG H H 0 24.096 3.516 51.348 -DOS H10 H10 H H 0 27.396 -1.051 49.975 -DOS H11 H11 H H 0 25.597 -1.340 51.434 -DOS H12 H12 H H 0 23.816 0.122 51.316 -DOS H27 H27 H H 0 24.398 -0.024 46.351 -DOS H28 H28 H H 0 23.157 -1.000 44.668 -DOS H29 H29 H H 0 20.947 -1.610 45.103 -DOS H30 H30 H H 0 20.055 -1.218 47.222 -DOS H33 H33 H H 0 20.520 -1.967 49.804 -DOS H34 H34 H H 0 19.763 -1.428 51.943 -DOS H35 H35 H H 0 20.055 0.747 52.738 -DOS H36 H36 H H 0 21.084 2.303 51.382 -DOS HD2 HD2 H H 0 22.997 5.517 52.190 -DOS HE1 HE1 H H 0 21.442 4.671 48.656 +DOS OS OS OS OS 1.00 22.762 2.049 48.853 +DOS N2 N2 N NRD6 1 24.249 2.960 47.736 +DOS C3 C3 C CR16 0 24.034 3.869 46.775 +DOS C4 C4 C CR16 0 25.028 4.379 45.976 +DOS C5 C5 C CR16 0 26.313 3.939 46.171 +DOS C6 C6 C CR16 0 26.567 3.005 47.154 +DOS C7 C7 C CR6 0 25.509 2.534 47.936 +DOS C8 C8 C CR6 0 25.649 1.519 49.022 +DOS C9 C9 C CR16 0 26.868 0.990 49.455 +DOS CG CG C CR15 0 23.527 3.477 51.545 +DOS C10 C10 C CR16 0 26.873 0.054 50.468 +DOS C11 C11 C CR16 0 25.684 -0.344 51.024 +DOS C12 C12 C CR16 0 24.521 0.212 50.546 +DOS N13 N13 N NRD6 1 24.483 1.127 49.568 +DOS N26 N26 N NRD6 1 22.463 0.425 47.548 +DOS C27 C27 C CR16 0 23.081 0.254 46.368 +DOS C28 C28 C CR16 0 22.877 -0.831 45.551 +DOS C29 C29 C CR16 0 21.993 -1.796 45.958 +DOS C30 C30 C CR16 0 21.339 -1.652 47.164 +DOS C31 C31 C CR6 0 21.595 -0.524 47.948 +DOS C32 C32 C CR6 0 20.949 -0.254 49.268 +DOS C33 C33 C CR16 0 20.030 -1.109 49.884 +DOS C34 C34 C CR16 0 19.497 -0.757 51.106 +DOS C35 C35 C CR16 0 19.878 0.422 51.692 +DOS C36 C36 C CR16 0 20.785 1.216 51.034 +DOS N37 N37 N NRD6 1 21.325 0.902 49.847 +DOS ND1 ND1 N NRD5 -1 23.100 3.575 50.247 +DOS CD2 CD2 C CR15 0 23.683 4.708 52.050 +DOS CE1 CE1 C CR15 0 23.010 4.901 50.007 +DOS NE2 NE2 N NRD5 0 23.362 5.625 51.090 +DOS H3 H3 H H 0 23.150 4.170 46.642 +DOS H4 H4 H H 0 24.831 5.017 45.309 +DOS H5 H5 H H 0 27.017 4.271 45.639 +DOS H6 H6 H H 0 27.445 2.698 47.295 +DOS H9 H9 H H 0 27.680 1.270 49.069 +DOS HG HG H H 0 23.683 2.673 52.008 +DOS H10 H10 H H 0 27.687 -0.311 50.773 +DOS H11 H11 H H 0 25.663 -0.984 51.716 +DOS H12 H12 H H 0 23.703 -0.060 50.930 +DOS H27 H27 H H 0 23.689 0.915 46.086 +DOS H28 H28 H H 0 23.335 -0.909 44.730 +DOS H29 H29 H H 0 21.831 -2.553 45.419 +DOS H30 H30 H H 0 20.731 -2.310 47.449 +DOS H33 H33 H H 0 19.774 -1.916 49.475 +DOS H34 H34 H H 0 18.875 -1.323 51.533 +DOS H35 H35 H H 0 19.526 0.683 52.527 +DOS H36 H36 H H 0 21.047 2.027 51.437 +DOS HD2 HD2 H H 0 23.969 4.910 52.925 +DOS HE1 HE1 H H 0 22.740 5.273 49.187 loop_ _chem_comp_tree.comp_id @@ -219,11 +218,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DOS OS N13 SING n 2.06 0.06 2.06 0.06 -DOS OS N37 SING n 2.06 0.06 2.06 0.06 -DOS OS ND1 SING n 2.06 0.06 2.06 0.06 -DOS N2 OS SING n 2.06 0.06 2.06 0.06 -DOS N26 OS SING n 2.06 0.06 2.06 0.06 +DOS OS N13 SINGLE n 2.06 0.06 2.06 0.06 +DOS OS N37 SINGLE n 2.06 0.06 2.06 0.06 +DOS OS ND1 SINGLE n 2.06 0.06 2.06 0.06 +DOS N2 OS SINGLE n 2.06 0.06 2.06 0.06 +DOS N26 OS SINGLE n 2.06 0.06 2.06 0.06 DOS N2 C7 DOUBLE y 1.344 0.0153 1.344 0.0153 DOS N2 C3 SINGLE y 1.341 0.0174 1.341 0.0174 DOS C3 C4 DOUBLE y 1.376 0.0147 1.376 0.0147 @@ -282,91 +281,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DOS C7 N2 C3 117.421 1.50 -DOS N2 C3 C4 123.665 1.50 -DOS N2 C3 H3 117.868 1.86 -DOS C4 C3 H3 118.470 1.50 -DOS C3 C4 C5 118.494 1.50 -DOS C3 C4 H4 120.683 1.50 -DOS C5 C4 H4 120.818 1.50 -DOS C4 C5 C6 119.277 1.50 -DOS C4 C5 H5 120.455 1.50 -DOS C6 C5 H5 120.268 1.50 -DOS C5 C6 C7 119.060 1.50 -DOS C5 C6 H6 120.573 1.50 -DOS C7 C6 H6 120.367 1.50 -DOS N2 C7 C6 122.085 1.50 -DOS N2 C7 C8 116.581 1.50 -DOS C6 C7 C8 121.334 1.50 -DOS C7 C8 C9 121.334 1.50 -DOS C7 C8 N13 116.581 1.50 -DOS C9 C8 N13 122.085 1.50 -DOS C8 C9 C10 119.060 1.50 -DOS C8 C9 H9 120.367 1.50 -DOS C10 C9 H9 120.573 1.50 -DOS CD2 CG ND1 110.142 3.00 -DOS CD2 CG HG 125.351 1.50 -DOS ND1 CG HG 124.507 2.79 -DOS C9 C10 C11 119.277 1.50 -DOS C9 C10 H10 120.268 1.50 -DOS C11 C10 H10 120.455 1.50 -DOS C10 C11 C12 118.494 1.50 -DOS C10 C11 H11 120.818 1.50 -DOS C12 C11 H11 120.683 1.50 -DOS C11 C12 N13 123.665 1.50 -DOS C11 C12 H12 118.470 1.50 -DOS N13 C12 H12 117.868 1.86 -DOS C8 N13 C12 117.421 1.50 -DOS C31 N26 C27 117.421 1.50 -DOS N26 C27 C28 123.665 1.50 -DOS N26 C27 H27 117.868 1.86 -DOS C28 C27 H27 118.470 1.50 -DOS C27 C28 C29 118.494 1.50 -DOS C27 C28 H28 120.683 1.50 -DOS C29 C28 H28 120.818 1.50 -DOS C28 C29 C30 119.277 1.50 -DOS C28 C29 H29 120.455 1.50 -DOS C30 C29 H29 120.268 1.50 -DOS C29 C30 C31 119.060 1.50 -DOS C29 C30 H30 120.573 1.50 -DOS C31 C30 H30 120.367 1.50 -DOS N26 C31 C30 122.085 1.50 -DOS N26 C31 C32 116.581 1.50 -DOS C30 C31 C32 121.334 1.50 -DOS C31 C32 N37 116.581 1.50 -DOS C31 C32 C33 121.334 1.50 -DOS N37 C32 C33 122.085 1.50 -DOS C32 C33 C34 119.060 1.50 -DOS C32 C33 H33 120.367 1.50 -DOS C34 C33 H33 120.573 1.50 -DOS C33 C34 C35 119.277 1.50 -DOS C33 C34 H34 120.268 1.50 -DOS C35 C34 H34 120.455 1.50 -DOS C34 C35 C36 118.494 1.50 -DOS C34 C35 H35 120.818 1.50 -DOS C36 C35 H35 120.683 1.50 -DOS C35 C36 N37 123.665 1.50 -DOS C35 C36 H36 118.470 1.50 -DOS N37 C36 H36 117.868 1.86 -DOS C32 N37 C36 117.421 1.50 -DOS CG ND1 CE1 104.411 3.00 -DOS CG CD2 NE2 110.142 3.00 -DOS CG CD2 HD2 125.351 1.50 -DOS NE2 CD2 HD2 124.507 2.79 -DOS ND1 CE1 NE2 110.895 1.58 -DOS ND1 CE1 HE1 124.553 1.50 -DOS NE2 CE1 HE1 124.553 1.50 -DOS CE1 NE2 CD2 104.411 3.00 -DOS N26 OS N37 90.0 5.0 -DOS N26 OS N2 90.0 5.0 -DOS N26 OS N13 90.0 5.0 -DOS N26 OS ND1 180.0 5.0 -DOS N37 OS N2 180.0 5.0 -DOS N37 OS N13 90.0 5.0 -DOS N37 OS ND1 90.0 5.0 -DOS N2 OS N13 90.0 5.0 -DOS N2 OS ND1 90.0 5.0 -DOS N13 OS ND1 90.0 5.0 +DOS OS N13 C8 121.2895 5.0 +DOS OS N13 C12 121.2895 5.0 +DOS OS N37 C32 121.2895 5.0 +DOS OS N37 C36 121.2895 5.0 +DOS OS ND1 CG 127.7945 5.0 +DOS OS ND1 CE1 127.7945 5.0 +DOS OS N2 C7 121.2895 5.0 +DOS OS N2 C3 121.2895 5.0 +DOS OS N26 C31 121.2895 5.0 +DOS OS N26 C27 121.2895 5.0 +DOS C7 N2 C3 117.421 1.50 +DOS N2 C3 C4 123.665 1.50 +DOS N2 C3 H3 117.868 1.86 +DOS C4 C3 H3 118.470 1.50 +DOS C3 C4 C5 118.494 1.50 +DOS C3 C4 H4 120.683 1.50 +DOS C5 C4 H4 120.818 1.50 +DOS C4 C5 C6 119.277 1.50 +DOS C4 C5 H5 120.455 1.50 +DOS C6 C5 H5 120.268 1.50 +DOS C5 C6 C7 119.060 1.50 +DOS C5 C6 H6 120.573 1.50 +DOS C7 C6 H6 120.367 1.50 +DOS N2 C7 C6 122.085 1.50 +DOS N2 C7 C8 116.581 1.50 +DOS C6 C7 C8 121.334 1.50 +DOS C7 C8 C9 121.334 1.50 +DOS C7 C8 N13 116.581 1.50 +DOS C9 C8 N13 122.085 1.50 +DOS C8 C9 C10 119.060 1.50 +DOS C8 C9 H9 120.367 1.50 +DOS C10 C9 H9 120.573 1.50 +DOS CD2 CG ND1 110.142 3.00 +DOS CD2 CG HG 125.351 1.50 +DOS ND1 CG HG 124.507 2.79 +DOS C9 C10 C11 119.277 1.50 +DOS C9 C10 H10 120.268 1.50 +DOS C11 C10 H10 120.455 1.50 +DOS C10 C11 C12 118.494 1.50 +DOS C10 C11 H11 120.818 1.50 +DOS C12 C11 H11 120.683 1.50 +DOS C11 C12 N13 123.665 1.50 +DOS C11 C12 H12 118.470 1.50 +DOS N13 C12 H12 117.868 1.86 +DOS C8 N13 C12 117.421 1.50 +DOS C31 N26 C27 117.421 1.50 +DOS N26 C27 C28 123.665 1.50 +DOS N26 C27 H27 117.868 1.86 +DOS C28 C27 H27 118.470 1.50 +DOS C27 C28 C29 118.494 1.50 +DOS C27 C28 H28 120.683 1.50 +DOS C29 C28 H28 120.818 1.50 +DOS C28 C29 C30 119.277 1.50 +DOS C28 C29 H29 120.455 1.50 +DOS C30 C29 H29 120.268 1.50 +DOS C29 C30 C31 119.060 1.50 +DOS C29 C30 H30 120.573 1.50 +DOS C31 C30 H30 120.367 1.50 +DOS N26 C31 C30 122.085 1.50 +DOS N26 C31 C32 116.581 1.50 +DOS C30 C31 C32 121.334 1.50 +DOS C31 C32 N37 116.581 1.50 +DOS C31 C32 C33 121.334 1.50 +DOS N37 C32 C33 122.085 1.50 +DOS C32 C33 C34 119.060 1.50 +DOS C32 C33 H33 120.367 1.50 +DOS C34 C33 H33 120.573 1.50 +DOS C33 C34 C35 119.277 1.50 +DOS C33 C34 H34 120.268 1.50 +DOS C35 C34 H34 120.455 1.50 +DOS C34 C35 C36 118.494 1.50 +DOS C34 C35 H35 120.818 1.50 +DOS C36 C35 H35 120.683 1.50 +DOS C35 C36 N37 123.665 1.50 +DOS C35 C36 H36 118.470 1.50 +DOS N37 C36 H36 117.868 1.86 +DOS C32 N37 C36 117.421 1.50 +DOS CG ND1 CE1 104.411 3.00 +DOS CG CD2 NE2 110.142 3.00 +DOS CG CD2 HD2 125.351 1.50 +DOS NE2 CD2 HD2 124.507 2.79 +DOS ND1 CE1 NE2 110.895 1.58 +DOS ND1 CE1 HE1 124.553 1.50 +DOS NE2 CE1 HE1 124.553 1.50 +DOS CE1 NE2 CD2 104.411 3.00 +DOS N26 OS N37 90.23 8.35 +DOS N26 OS N2 90.23 8.35 +DOS N26 OS N13 90.23 8.35 +DOS N26 OS ND1 174.37 9.37 +DOS N37 OS N2 174.37 9.37 +DOS N37 OS N13 90.23 8.35 +DOS N37 OS ND1 90.23 8.35 +DOS N2 OS N13 90.23 8.35 +DOS N2 OS ND1 90.23 8.35 +DOS N13 OS ND1 90.23 8.35 loop_ _chem_comp_tor.comp_id @@ -378,114 +387,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DOS const_81 C4 C3 N2 C7 0.000 0.0 1 -DOS const_53 C6 C7 N2 C3 0.000 0.0 1 -DOS const_13 C10 C11 C12 N13 0.000 0.0 1 -DOS const_16 H11 C11 C12 H12 0.000 0.0 1 -DOS const_17 C11 C12 N13 C8 0.000 0.0 1 -DOS const_89 C28 C27 N26 C31 0.000 0.0 1 -DOS const_19 C30 C31 N26 C27 0.000 0.0 1 -DOS const_33 N26 C27 C28 C29 0.000 0.0 1 -DOS const_36 H27 C27 C28 H28 0.000 0.0 1 -DOS const_29 C27 C28 C29 C30 0.000 0.0 1 -DOS const_32 H28 C28 C29 H29 0.000 0.0 1 -DOS const_25 C28 C29 C30 C31 0.000 0.0 1 -DOS const_28 H29 C29 C30 H30 0.000 0.0 1 -DOS const_21 C29 C30 C31 N26 0.000 0.0 1 -DOS const_24 H30 C30 C31 C32 0.000 0.0 1 -DOS sp2_sp2_91 C30 C31 C32 C33 180.000 5.0 2 -DOS sp2_sp2_94 N26 C31 C32 N37 180.000 5.0 2 -DOS const_95 N37 C32 C33 C34 0.000 0.0 1 -DOS const_98 C31 C32 C33 H33 0.000 0.0 1 -DOS const_37 C33 C32 N37 C36 0.000 0.0 1 -DOS const_67 N2 C3 C4 C5 0.000 0.0 1 -DOS const_70 H3 C3 C4 H4 0.000 0.0 1 -DOS const_49 C32 C33 C34 C35 0.000 0.0 1 -DOS const_52 H33 C33 C34 H34 0.000 0.0 1 -DOS const_45 C33 C34 C35 C36 0.000 0.0 1 -DOS const_48 H34 C34 C35 H35 0.000 0.0 1 -DOS const_41 C34 C35 C36 N37 0.000 0.0 1 -DOS const_44 H35 C35 C36 H36 0.000 0.0 1 -DOS const_39 C35 C36 N37 C32 0.000 0.0 1 -DOS const_79 NE2 CE1 ND1 CG 0.000 0.0 1 -DOS const_75 CG CD2 NE2 CE1 0.000 0.0 1 -DOS const_77 ND1 CE1 NE2 CD2 0.000 0.0 1 -DOS const_63 C3 C4 C5 C6 0.000 0.0 1 -DOS const_66 H4 C4 C5 H5 0.000 0.0 1 -DOS const_59 C4 C5 C6 C7 0.000 0.0 1 -DOS const_62 H5 C5 C6 H6 0.000 0.0 1 -DOS const_55 C5 C6 C7 N2 0.000 0.0 1 -DOS const_58 H6 C6 C7 C8 0.000 0.0 1 -DOS sp2_sp2_83 C6 C7 C8 C9 180.000 5.0 2 -DOS sp2_sp2_86 N2 C7 C8 N13 180.000 5.0 2 -DOS const_87 C9 C8 N13 C12 0.000 0.0 1 -DOS const_sp2_sp2_1 N13 C8 C9 C10 0.000 0.0 1 -DOS const_sp2_sp2_4 C7 C8 C9 H9 0.000 0.0 1 -DOS const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -DOS const_sp2_sp2_8 H10 C10 C9 H9 0.000 0.0 1 -DOS const_99 CD2 CG ND1 CE1 0.000 0.0 1 -DOS const_71 NE2 CD2 CG ND1 0.000 0.0 1 -DOS const_74 HD2 CD2 CG HG 0.000 0.0 1 -DOS const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 -DOS const_12 H10 C10 C11 H11 0.000 0.0 1 +DOS const_0 C4 C3 N2 C7 0.000 0.0 1 +DOS const_1 C6 C7 N2 C3 0.000 0.0 1 +DOS const_2 C10 C11 C12 N13 0.000 0.0 1 +DOS const_3 C11 C12 N13 C8 0.000 0.0 1 +DOS const_4 C28 C27 N26 C31 0.000 0.0 1 +DOS const_5 C30 C31 N26 C27 0.000 0.0 1 +DOS const_6 N26 C27 C28 C29 0.000 0.0 1 +DOS const_7 C27 C28 C29 C30 0.000 0.0 1 +DOS const_8 C28 C29 C30 C31 0.000 0.0 1 +DOS const_9 C29 C30 C31 N26 0.000 0.0 1 +DOS sp2_sp2_1 N26 C31 C32 N37 180.000 5.0 2 +DOS const_10 C31 C32 C33 C34 180.000 0.0 1 +DOS const_11 C31 C32 N37 C36 180.000 0.0 1 +DOS const_12 N2 C3 C4 C5 0.000 0.0 1 +DOS const_13 C32 C33 C34 C35 0.000 0.0 1 +DOS const_14 C33 C34 C35 C36 0.000 0.0 1 +DOS const_15 C34 C35 C36 N37 0.000 0.0 1 +DOS const_16 C35 C36 N37 C32 0.000 0.0 1 +DOS const_17 NE2 CE1 ND1 CG 0.000 0.0 1 +DOS const_18 CG CD2 NE2 CE1 0.000 0.0 1 +DOS const_19 ND1 CE1 NE2 CD2 0.000 0.0 1 +DOS const_20 C3 C4 C5 C6 0.000 0.0 1 +DOS const_21 C4 C5 C6 C7 0.000 0.0 1 +DOS const_22 C5 C6 C7 N2 0.000 0.0 1 +DOS sp2_sp2_2 N2 C7 C8 C9 0.000 5.0 2 +DOS const_23 C7 C8 N13 C12 180.000 0.0 1 +DOS const_24 C7 C8 C9 C10 180.000 0.0 1 +DOS const_25 C11 C10 C9 C8 0.000 0.0 1 +DOS const_26 CD2 CG ND1 CE1 0.000 0.0 1 +DOS const_27 NE2 CD2 CG ND1 0.000 0.0 1 +DOS const_28 C9 C10 C11 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DOS plan-1 C3 0.020 -DOS plan-1 C4 0.020 -DOS plan-1 C5 0.020 -DOS plan-1 C6 0.020 -DOS plan-1 C7 0.020 -DOS plan-1 C8 0.020 -DOS plan-1 H3 0.020 -DOS plan-1 H4 0.020 -DOS plan-1 H5 0.020 -DOS plan-1 H6 0.020 -DOS plan-1 N2 0.020 -DOS plan-2 C10 0.020 -DOS plan-2 C11 0.020 -DOS plan-2 C12 0.020 -DOS plan-2 C7 0.020 -DOS plan-2 C8 0.020 -DOS plan-2 C9 0.020 -DOS plan-2 H10 0.020 -DOS plan-2 H11 0.020 -DOS plan-2 H12 0.020 -DOS plan-2 H9 0.020 -DOS plan-2 N13 0.020 -DOS plan-3 C27 0.020 -DOS plan-3 C28 0.020 -DOS plan-3 C29 0.020 -DOS plan-3 C30 0.020 -DOS plan-3 C31 0.020 -DOS plan-3 C32 0.020 -DOS plan-3 H27 0.020 -DOS plan-3 H28 0.020 -DOS plan-3 H29 0.020 -DOS plan-3 H30 0.020 -DOS plan-3 N26 0.020 -DOS plan-4 C31 0.020 -DOS plan-4 C32 0.020 -DOS plan-4 C33 0.020 -DOS plan-4 C34 0.020 -DOS plan-4 C35 0.020 -DOS plan-4 C36 0.020 -DOS plan-4 H33 0.020 -DOS plan-4 H34 0.020 -DOS plan-4 H35 0.020 -DOS plan-4 H36 0.020 -DOS plan-4 N37 0.020 -DOS plan-5 CD2 0.020 -DOS plan-5 CE1 0.020 -DOS plan-5 CG 0.020 -DOS plan-5 HD2 0.020 -DOS plan-5 HE1 0.020 -DOS plan-5 HG 0.020 -DOS plan-5 ND1 0.020 -DOS plan-5 NE2 0.020 +DOS plan-6 OS 0.060 +DOS plan-6 N13 0.060 +DOS plan-6 C8 0.060 +DOS plan-6 C12 0.060 +DOS plan-7 OS 0.060 +DOS plan-7 N37 0.060 +DOS plan-7 C32 0.060 +DOS plan-7 C36 0.060 +DOS plan-8 OS 0.060 +DOS plan-8 ND1 0.060 +DOS plan-8 CG 0.060 +DOS plan-8 CE1 0.060 +DOS plan-9 OS 0.060 +DOS plan-9 N2 0.060 +DOS plan-9 C7 0.060 +DOS plan-9 C3 0.060 +DOS plan-10 OS 0.060 +DOS plan-10 N26 0.060 +DOS plan-10 C31 0.060 +DOS plan-10 C27 0.060 +DOS plan-1 C3 0.020 +DOS plan-1 C4 0.020 +DOS plan-1 C5 0.020 +DOS plan-1 C6 0.020 +DOS plan-1 C7 0.020 +DOS plan-1 C8 0.020 +DOS plan-1 H3 0.020 +DOS plan-1 H4 0.020 +DOS plan-1 H5 0.020 +DOS plan-1 H6 0.020 +DOS plan-1 N2 0.020 +DOS plan-2 C10 0.020 +DOS plan-2 C11 0.020 +DOS plan-2 C12 0.020 +DOS plan-2 C7 0.020 +DOS plan-2 C8 0.020 +DOS plan-2 C9 0.020 +DOS plan-2 H10 0.020 +DOS plan-2 H11 0.020 +DOS plan-2 H12 0.020 +DOS plan-2 H9 0.020 +DOS plan-2 N13 0.020 +DOS plan-3 C27 0.020 +DOS plan-3 C28 0.020 +DOS plan-3 C29 0.020 +DOS plan-3 C30 0.020 +DOS plan-3 C31 0.020 +DOS plan-3 C32 0.020 +DOS plan-3 H27 0.020 +DOS plan-3 H28 0.020 +DOS plan-3 H29 0.020 +DOS plan-3 H30 0.020 +DOS plan-3 N26 0.020 +DOS plan-4 C31 0.020 +DOS plan-4 C32 0.020 +DOS plan-4 C33 0.020 +DOS plan-4 C34 0.020 +DOS plan-4 C35 0.020 +DOS plan-4 C36 0.020 +DOS plan-4 H33 0.020 +DOS plan-4 H34 0.020 +DOS plan-4 H35 0.020 +DOS plan-4 H36 0.020 +DOS plan-4 N37 0.020 +DOS plan-5 CD2 0.020 +DOS plan-5 CE1 0.020 +DOS plan-5 CG 0.020 +DOS plan-5 HD2 0.020 +DOS plan-5 HE1 0.020 +DOS plan-5 HG 0.020 +DOS plan-5 ND1 0.020 +DOS plan-5 NE2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -527,14 +537,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DOS acedrg 290 "dictionary generator" -DOS acedrg_database 12 "data source" -DOS rdkit 2019.09.1 "Chemoinformatics tool" -DOS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DOS servalcat 0.4.62 'optimization tool' +DOS acedrg 311 'dictionary generator' +DOS 'acedrg_database' 12 'data source' +DOS rdkit 2019.09.1 'Chemoinformatics tool' +DOS servalcat 0.4.93 'optimization tool' +DOS metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DOZ.cif b/d/DOZ.cif index 4913e8c869..1968e9cfb0 100644 --- a/d/DOZ.cif +++ b/d/DOZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DOZ DOZ "(dimethylamino)(hydroxy)zinc'" NON-POLYMER 11 4 . data_comp_DOZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,18 +20,18 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DOZ ZN ZN ZN ZN 2.00 33.800 -26.838 -8.106 -DOZ N2 N2 N N -1 34.564 -24.962 -7.965 -DOZ O4 O4 O O -1 33.375 -27.503 -6.323 -DOZ C6 C6 C CH3 0 34.846 -24.665 -9.380 -DOZ C8 C8 C CH3 0 35.552 -24.733 -6.895 -DOZ H4 H4 H H 0 32.515 -27.562 -6.235 -DOZ H61 H61 H H 0 35.731 -24.317 -9.478 -DOZ H62 H62 H H 0 34.218 -24.021 -9.698 -DOZ H63 H63 H H 0 34.764 -25.465 -9.893 -DOZ H81 H81 H H 0 36.361 -24.380 -7.259 -DOZ H82 H82 H H 0 35.738 -25.559 -6.456 -DOZ H83 H83 H H 0 35.194 -24.114 -6.263 +DOZ ZN ZN ZN ZN 2.00 33.443 -26.945 -8.108 +DOZ N2 N2 N N -1 34.460 -25.125 -7.954 +DOZ O4 O4 O O -1 32.681 -27.825 -6.445 +DOZ C6 C6 C CH3 0 34.681 -24.567 -9.300 +DOZ C8 C8 C CH3 0 35.539 -25.247 -6.959 +DOZ H4 H4 H H 0 31.826 -27.928 -6.539 +DOZ H61 H61 H H 0 35.604 -24.353 -9.424 +DOZ H62 H62 H H 0 34.158 -23.776 -9.403 +DOZ H63 H63 H H 0 34.416 -25.208 -9.955 +DOZ H81 H81 H H 0 36.372 -24.968 -7.335 +DOZ H82 H82 H H 0 35.609 -26.156 -6.680 +DOZ H83 H83 H H 0 35.336 -24.700 -6.204 loop_ _chem_comp_tree.comp_id @@ -79,8 +78,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DOZ ZN N2 SING n 2.03 0.05 2.03 0.05 -DOZ ZN O4 SING n 1.95 0.04 1.95 0.04 +DOZ ZN N2 SINGLE n 2.09 0.09 2.09 0.09 +DOZ ZN O4 SINGLE n 2.03 0.09 2.03 0.09 DOZ N2 C6 SINGLE n 1.456 0.0200 1.456 0.0200 DOZ N2 C8 SINGLE n 1.456 0.0200 1.456 0.0200 DOZ O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -98,6 +97,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +DOZ ZN N2 C6 109.47 5.0 +DOZ ZN N2 C8 109.47 5.0 DOZ ZN O4 H4 109.47 5.0 DOZ C6 N2 C8 112.459 3.00 DOZ N2 C6 H61 109.463 1.50 @@ -112,7 +113,7 @@ DOZ N2 C8 H83 109.463 1.50 DOZ H81 C8 H82 109.420 1.50 DOZ H81 C8 H83 109.420 1.50 DOZ H82 C8 H83 109.420 1.50 -DOZ N2 ZN O4 109.471 5.0 +DOZ N2 ZN O4 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -125,21 +126,15 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period DOZ sp2_sp3_1 C8 N2 C6 H61 0.000 20.0 6 -DOZ sp2_sp3_4 C6 N2 C8 H81 0.000 20.0 6 +DOZ sp2_sp3_2 C6 N2 C8 H81 0.000 20.0 6 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DOZ acedrg 290 "dictionary generator" -DOZ acedrg_database 12 "data source" -DOZ rdkit 2019.09.1 "Chemoinformatics tool" -DOZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DOZ servalcat 0.4.62 'optimization tool' +DOZ acedrg 311 'dictionary generator' +DOZ 'acedrg_database' 12 'data source' +DOZ rdkit 2019.09.1 'Chemoinformatics tool' +DOZ servalcat 0.4.93 'optimization tool' +DOZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DRB.cif b/d/DRB.cif index f768951ed9..9ecc9f804d 100644 --- a/d/DRB.cif +++ b/d/DRB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DRB DRB "DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 115 58 . data_comp_DRB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,122 +20,122 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DRB RU RU RU RU 6.00 8.870 1.154 17.017 -DRB N2 N2 N NRD6 -1 9.963 0.940 18.789 -DRB C3 C3 C CR16 0 9.699 0.774 20.099 -DRB C4 C4 C CR16 0 10.624 1.074 21.088 -DRB C5 C5 C CR16 0 11.896 1.472 20.712 -DRB C6 C6 C CR16 0 12.222 1.499 19.363 -DRB C7 C7 C CR6 0 11.241 1.108 18.408 -DRB C8 C8 C CR6 0 11.588 0.904 16.971 -DRB C9 C9 C CR16 0 12.757 0.197 16.573 -DRB C10 C10 C CR16 0 13.159 0.258 15.246 -DRB C11 C11 C CR16 0 12.406 0.999 14.348 -DRB C12 C12 C CR16 0 11.235 1.594 14.795 -DRB N13 N13 N NRD6 -1 10.754 1.389 16.037 -DRB N14 N14 N NRD6 -1 7.029 1.036 18.093 -DRB C15 C15 C CR16 0 6.376 0.073 18.768 -DRB C16 C16 C CR16 0 5.815 0.292 20.019 -DRB C17 C17 C CR6 0 5.876 1.565 20.604 -DRB C18 C18 C CR16 0 6.502 2.570 19.863 -DRB C19 C19 C CR6 0 6.999 2.290 18.571 -DRB C20 C20 C CR6 0 7.512 3.375 17.693 -DRB C21 C21 C CR16 0 6.693 4.468 17.336 -DRB C22 C22 C CR6 0 7.106 5.353 16.331 -DRB C23 C23 C CR16 0 8.393 5.179 15.832 -DRB C24 C24 C CR16 0 9.199 4.159 16.320 -DRB N25 N25 N NRD6 -1 8.767 3.268 17.233 -DRB N26 N26 N NRD6 -1 8.857 -0.897 16.776 -DRB C27 C27 C CR16 0 9.349 -1.915 17.506 -DRB C28 C28 C CR16 0 10.205 -2.866 16.973 -DRB C29 C29 C CR16 0 10.519 -2.798 15.625 -DRB C30 C30 C CR16 0 9.919 -1.822 14.841 -DRB C31 C31 C CR6 0 8.974 -0.936 15.438 -DRB C32 C32 C CR6 0 8.132 0.004 14.636 -DRB C33 C33 C CR16 0 7.640 -0.339 13.339 -DRB C34 C34 C CR16 0 6.805 0.545 12.672 -DRB C35 C35 C CR16 0 6.413 1.707 13.309 -DRB C36 C36 C CR16 0 6.917 1.981 14.569 -DRB N37 N37 N NRD6 -1 7.840 1.206 15.173 -DRB C38 C38 C CH3 0 5.272 1.848 21.966 -DRB C39 C39 C CH2 0 6.179 6.454 15.824 -DRB C40 C40 C CH2 0 5.036 5.923 14.932 -DRB C41 C41 C CH2 0 3.661 5.724 15.573 -DRB C42 C42 C CH2 0 2.724 6.931 15.623 -DRB C43 C43 C CH2 0 1.336 6.701 16.231 -DRB C44 C44 C CH2 0 1.039 7.273 17.624 -DRB C45 C45 C CH2 0 0.307 8.618 17.715 -DRB C46 C46 C CH2 0 -0.825 8.712 18.759 -DRB O47 O47 O O 0 -0.295 10.576 20.144 -DRB C48 C48 C C 0 -0.393 9.352 20.067 -DRB N49 N49 N NH1 0 -0.037 8.521 21.067 -DRB C50 C50 C CH1 0 3.211 8.484 24.016 -DRB C51 C51 C CH2 0 1.778 8.839 24.504 -DRB C52 C52 C CH1 0 0.738 8.243 23.525 -DRB C53 C53 C CH1 0 0.954 8.854 22.101 -DRB C54 C54 C CH1 0 2.391 8.474 21.622 -DRB C55 C55 C CH2 0 2.557 6.935 21.582 -DRB C56 C56 C CH1 0 2.339 6.352 23.005 -DRB C57 C57 C CH2 0 3.381 6.949 23.976 -DRB C58 C58 C CH2 0 3.437 9.070 22.594 -DRB C59 C59 C CH2 0 0.907 6.705 23.493 -DRB H3 H3 H H 0 8.851 0.461 20.358 -DRB H4 H4 H H 0 10.415 1.006 22.004 -DRB H5 H5 H H 0 12.539 1.698 21.362 -DRB H6 H6 H H 0 13.092 1.730 19.088 -DRB H9 H9 H H 0 13.279 -0.260 17.209 -DRB H10 H10 H H 0 13.949 -0.174 14.966 -DRB H11 H11 H H 0 12.707 1.091 13.460 -DRB H12 H12 H H 0 10.748 2.140 14.201 -DRB H15 H15 H H 0 6.302 -0.784 18.384 -DRB H16 H16 H H 0 5.381 -0.400 20.491 -DRB H18 H18 H H 0 6.556 3.448 20.209 -DRB H21 H21 H H 0 5.838 4.563 17.728 -DRB H23 H23 H H 0 8.699 5.772 15.164 -DRB H24 H24 H H 0 10.078 4.086 15.990 -DRB H27 H27 H H 0 9.115 -1.978 18.417 -DRB H28 H28 H H 0 10.575 -3.555 17.498 -DRB H29 H29 H H 0 11.117 -3.416 15.242 -DRB H30 H30 H H 0 10.105 -1.774 13.920 -DRB H33 H33 H H 0 7.871 -1.159 12.942 -DRB H34 H34 H H 0 6.489 0.343 11.809 -DRB H35 H35 H H 0 5.805 2.285 12.880 -DRB H36 H36 H H 0 6.608 2.750 15.008 -DRB H383 H383 H H 0 5.760 2.568 22.400 -DRB H382 H382 H H 0 5.323 1.052 22.520 -DRB H381 H381 H H 0 4.342 2.108 21.862 -DRB H392 H392 H H 0 6.703 7.104 15.309 -DRB H391 H391 H H 0 5.796 6.927 16.594 -DRB H402 H402 H H 0 5.319 5.060 14.557 -DRB H401 H401 H H 0 4.936 6.539 14.173 -DRB H412 H412 H H 0 3.793 5.399 16.491 -DRB H411 H411 H H 0 3.205 5.004 15.083 -DRB H422 H422 H H 0 2.601 7.259 14.705 -DRB H421 H421 H H 0 3.174 7.649 16.121 -DRB H432 H432 H H 0 1.173 5.733 16.270 -DRB H431 H431 H H 0 0.673 7.059 15.601 -DRB H442 H442 H H 0 1.890 7.363 18.107 -DRB H441 H441 H H 0 0.520 6.597 18.112 -DRB H452 H452 H H 0 -0.071 8.837 16.836 -DRB H451 H451 H H 0 0.974 9.313 17.914 -DRB H462 H462 H H 0 -1.188 7.818 18.938 -DRB H461 H461 H H 0 -1.552 9.249 18.378 -DRB H49 H49 H H 0 -0.342 7.704 21.033 -DRB H50 H50 H H 0 3.878 8.873 24.641 -DRB H512 H512 H H 0 1.672 9.822 24.551 -DRB H511 H511 H H 0 1.632 8.476 25.413 -DRB H52 H52 H H 0 -0.181 8.467 23.845 -DRB H53 H53 H H 0 0.938 9.840 22.213 -DRB H54 H54 H H 0 2.543 8.844 20.708 -DRB H552 H552 H H 0 3.463 6.703 21.258 -DRB H551 H551 H H 0 1.901 6.542 20.953 -DRB H56 H56 H H 0 2.443 5.365 22.977 -DRB H572 H572 H H 0 3.255 6.573 24.880 -DRB H571 H571 H H 0 4.292 6.718 23.677 -DRB H582 H582 H H 0 4.350 8.852 22.280 -DRB H581 H581 H H 0 3.352 10.055 22.618 -DRB H592 H592 H H 0 0.236 6.306 22.885 -DRB H591 H591 H H 0 0.756 6.332 24.397 +DRB RU RU RU RU 6.00 9.297 -0.093 16.449 +DRB N2 N2 N NRD6 -1 9.857 -0.281 18.405 +DRB C3 C3 C CR16 0 9.141 -0.762 19.441 +DRB C4 C4 C CR16 0 9.654 -0.868 20.721 +DRB C5 C5 C CR16 0 10.955 -0.464 20.956 +DRB C6 C6 C CR16 0 11.710 0.033 19.904 +DRB C7 C7 C CR6 0 11.130 0.120 18.595 +DRB C8 C8 C CR6 0 11.864 0.629 17.390 +DRB C9 C9 C CR16 0 13.214 1.112 17.425 +DRB C10 C10 C CR16 0 13.811 1.559 16.256 +DRB C11 C11 C CR16 0 13.091 1.531 15.077 +DRB C12 C12 C CR16 0 11.791 1.058 15.096 +DRB N13 N13 N NRD6 -1 11.192 0.618 16.221 +DRB N14 N14 N NRD6 -1 7.395 -0.733 16.795 +DRB C15 C15 C CR16 0 6.889 -1.975 16.677 +DRB C16 C16 C CR16 0 5.570 -2.273 16.962 +DRB C17 C17 C CR6 0 4.701 -1.266 17.393 +DRB C18 C18 C CR16 0 5.232 0.021 17.512 +DRB C19 C19 C CR6 0 6.605 0.278 17.205 +DRB C20 C20 C CR6 0 7.236 1.637 17.281 +DRB C21 C21 C CR16 0 6.560 2.800 17.755 +DRB C22 C22 C CR6 0 7.176 4.058 17.713 +DRB C23 C23 C CR16 0 8.482 4.105 17.241 +DRB C24 C24 C CR16 0 9.120 2.941 16.849 +DRB N25 N25 N NRD6 -1 8.518 1.736 16.881 +DRB N26 N26 N NRD6 -1 9.974 -1.944 15.935 +DRB C27 C27 C CR16 0 10.517 -2.889 16.728 +DRB C28 C28 C CR16 0 10.950 -4.111 16.247 +DRB C29 C29 C CR16 0 10.823 -4.383 14.897 +DRB C30 C30 C CR16 0 10.264 -3.425 14.063 +DRB C31 C31 C CR6 0 9.830 -2.175 14.614 +DRB C32 C32 C CR6 0 9.207 -1.078 13.801 +DRB C33 C33 C CR16 0 8.981 -1.164 12.388 +DRB C34 C34 C CR16 0 8.397 -0.097 11.722 +DRB C35 C35 C CR16 0 8.044 1.033 12.436 +DRB C36 C36 C CR16 0 8.283 1.066 13.798 +DRB N37 N37 N NRD6 -1 8.850 0.040 14.465 +DRB C38 C38 C CH3 0 3.246 -1.553 17.713 +DRB C39 C39 C CH2 0 6.447 5.308 18.194 +DRB C40 C40 C CH2 0 5.528 5.931 17.125 +DRB C41 C41 C CH2 0 4.163 5.297 16.846 +DRB C42 C42 C CH2 0 3.081 5.328 17.930 +DRB C43 C43 C CH2 0 2.338 6.647 18.159 +DRB C44 C44 C CH2 0 1.668 6.874 19.518 +DRB C45 C45 C CH2 0 0.141 6.791 19.576 +DRB C46 C46 C CH2 0 -0.488 7.329 20.868 +DRB O47 O47 O O 0 -1.181 9.498 20.148 +DRB C48 C48 C C 0 -0.523 8.850 20.964 +DRB N49 N49 N NH1 0 0.166 9.424 21.973 +DRB C50 C50 C CH1 0 1.404 13.448 23.229 +DRB C51 C51 C CH2 0 -0.037 12.965 23.560 +DRB C52 C52 C CH1 0 -0.071 11.418 23.574 +DRB C53 C53 C CH1 0 0.332 10.874 22.164 +DRB C54 C54 C CH1 0 1.787 11.354 21.857 +DRB C55 C55 C CH2 0 2.769 10.840 22.938 +DRB C56 C56 C CH1 0 2.347 11.392 24.327 +DRB C57 C57 C CH2 0 2.383 12.936 24.307 +DRB C58 C58 C CH2 0 1.828 12.902 21.837 +DRB C59 C59 C CH2 0 0.909 10.907 24.658 +DRB H3 H3 H H 0 8.255 -1.041 19.297 +DRB H4 H4 H H 0 9.141 -1.206 21.435 +DRB H5 H5 H H 0 11.325 -0.526 21.819 +DRB H6 H6 H H 0 12.595 0.309 20.057 +DRB H9 H9 H H 0 13.697 1.130 18.231 +DRB H10 H10 H H 0 14.697 1.877 16.267 +DRB H11 H11 H H 0 13.497 1.834 14.283 +DRB H12 H12 H H 0 11.314 1.047 14.287 +DRB H15 H15 H H 0 7.448 -2.673 16.388 +DRB H16 H16 H H 0 5.234 -3.151 16.873 +DRB H18 H18 H H 0 4.669 0.724 17.795 +DRB H21 H21 H H 0 5.690 2.726 18.114 +DRB H23 H23 H H 0 8.913 4.943 17.196 +DRB H24 H24 H H 0 10.007 3.004 16.546 +DRB H27 H27 H H 0 10.606 -2.721 17.648 +DRB H28 H28 H H 0 11.328 -4.762 16.813 +DRB H29 H29 H H 0 11.113 -5.208 14.547 +DRB H30 H30 H H 0 10.176 -3.603 13.145 +DRB H33 H33 H H 0 9.223 -1.934 11.908 +DRB H34 H34 H H 0 8.244 -0.142 10.794 +DRB H35 H35 H H 0 7.647 1.757 11.984 +DRB H36 H36 H H 0 8.036 1.840 14.269 +DRB H383 H383 H H 0 2.928 -0.929 18.386 +DRB H382 H382 H H 0 3.157 -2.459 18.053 +DRB H381 H381 H H 0 2.712 -1.458 16.907 +DRB H392 H392 H H 0 7.109 5.979 18.466 +DRB H391 H391 H H 0 5.914 5.082 18.985 +DRB H402 H402 H H 0 6.025 5.948 16.279 +DRB H401 H401 H H 0 5.373 6.868 17.378 +DRB H412 H412 H H 0 4.316 4.358 16.606 +DRB H411 H411 H H 0 3.796 5.728 16.042 +DRB H422 H422 H H 0 3.491 5.050 18.778 +DRB H421 H421 H H 0 2.414 4.642 17.707 +DRB H432 H432 H H 0 1.655 6.732 17.456 +DRB H431 H431 H H 0 2.971 7.385 18.017 +DRB H442 H442 H H 0 1.939 7.763 19.837 +DRB H441 H441 H H 0 2.029 6.225 20.162 +DRB H452 H452 H H 0 -0.124 5.851 19.467 +DRB H451 H451 H H 0 -0.232 7.290 18.816 +DRB H462 H462 H H 0 0.001 6.963 21.636 +DRB H461 H461 H H 0 -1.409 6.996 20.925 +DRB H49 H49 H H 0 0.535 8.889 22.556 +DRB H50 H50 H H 0 1.422 14.441 23.212 +DRB H512 H512 H H 0 -0.672 13.310 22.884 +DRB H511 H511 H H 0 -0.315 13.316 24.443 +DRB H52 H52 H H 0 -0.994 11.111 23.795 +DRB H53 H53 H H 0 -0.260 11.326 21.510 +DRB H54 H54 H H 0 2.068 11.006 20.965 +DRB H552 H552 H H 0 3.689 11.134 22.723 +DRB H551 H551 H H 0 2.763 9.851 22.953 +DRB H56 H56 H H 0 2.975 11.057 25.020 +DRB H572 H572 H H 0 2.127 13.291 25.191 +DRB H571 H571 H H 0 3.298 13.249 24.108 +DRB H582 H582 H H 0 2.743 13.211 21.617 +DRB H581 H581 H H 0 1.217 13.246 21.139 +DRB H592 H592 H H 0 0.886 9.918 24.692 +DRB H591 H591 H H 0 0.634 11.246 25.547 loop_ _chem_comp_tree.comp_id @@ -403,12 +402,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DRB RU N2 SING n 2.07 0.06 2.07 0.06 -DRB RU N13 SING n 2.07 0.06 2.07 0.06 -DRB RU N14 SING n 2.07 0.06 2.07 0.06 -DRB RU N25 SING n 2.07 0.06 2.07 0.06 -DRB RU N26 SING n 2.07 0.06 2.07 0.06 -DRB RU N37 SING n 2.07 0.06 2.07 0.06 +DRB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N13 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N14 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N25 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N26 SINGLE n 2.07 0.06 2.07 0.06 +DRB RU N37 SINGLE n 2.07 0.06 2.07 0.06 DRB N2 C3 SINGLE n 1.334 0.0140 1.334 0.0140 DRB N2 C7 SINGLE n 1.325 0.0155 1.325 0.0155 DRB C3 C4 DOUBLE n 1.369 0.0200 1.369 0.0200 @@ -538,237 +537,249 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DRB C3 N2 C7 117.897 1.50 -DRB N2 C3 C4 122.334 1.50 -DRB N2 C3 H3 118.972 1.50 -DRB C4 C3 H3 118.694 3.00 -DRB C3 C4 C5 119.824 3.00 -DRB C3 C4 H4 121.138 3.00 -DRB C5 C4 H4 119.037 1.50 -DRB C4 C5 C6 119.365 1.50 -DRB C4 C5 H5 120.385 1.50 -DRB C6 C5 H5 120.249 1.50 -DRB C5 C6 C7 119.748 2.76 -DRB C5 C6 H6 120.309 1.50 -DRB C7 C6 H6 119.944 2.02 -DRB N2 C7 C6 120.832 3.00 -DRB N2 C7 C8 117.967 1.50 -DRB C6 C7 C8 121.201 1.68 -DRB C7 C8 C9 121.201 1.68 -DRB C7 C8 N13 117.967 1.50 -DRB C9 C8 N13 120.832 3.00 -DRB C8 C9 C10 119.748 2.76 -DRB C8 C9 H9 119.944 2.02 -DRB C10 C9 H9 120.309 1.50 -DRB C9 C10 C11 119.365 1.50 -DRB C9 C10 H10 120.249 1.50 -DRB C11 C10 H10 120.385 1.50 -DRB C10 C11 C12 119.824 3.00 -DRB C10 C11 H11 119.037 1.50 -DRB C12 C11 H11 121.138 3.00 -DRB C11 C12 N13 122.334 1.50 -DRB C11 C12 H12 118.694 3.00 -DRB N13 C12 H12 118.972 1.50 -DRB C8 N13 C12 117.897 1.50 -DRB C15 N14 C19 117.995 1.50 -DRB N14 C15 C16 122.432 1.50 -DRB N14 C15 H15 119.014 1.50 -DRB C16 C15 H15 118.554 3.00 -DRB C15 C16 C17 120.467 1.50 -DRB C15 C16 H16 121.524 2.12 -DRB C17 C16 H16 118.009 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C28 C29 H29 120.385 1.50 -DRB C30 C29 H29 120.249 1.50 -DRB C29 C30 C31 119.748 2.76 -DRB C29 C30 H30 120.309 1.50 -DRB C31 C30 H30 119.944 2.02 -DRB N26 C31 C30 120.832 3.00 -DRB N26 C31 C32 117.967 1.50 -DRB C30 C31 C32 121.201 1.68 -DRB C31 C32 C33 121.201 1.68 -DRB C31 C32 N37 117.967 1.50 -DRB C33 C32 N37 120.832 3.00 -DRB C32 C33 C34 119.748 2.76 -DRB C32 C33 H33 119.944 2.02 -DRB C34 C33 H33 120.309 1.50 -DRB C33 C34 C35 119.365 1.50 -DRB C33 C34 H34 120.249 1.50 -DRB C35 C34 H34 120.385 1.50 -DRB C34 C35 C36 119.824 3.00 -DRB C34 C35 H35 119.037 1.50 -DRB C36 C35 H35 121.138 3.00 -DRB C35 C36 N37 122.334 1.50 -DRB C35 C36 H36 118.694 3.00 -DRB N37 C36 H36 118.972 1.50 -DRB C32 N37 C36 117.897 1.50 -DRB C17 C38 H383 109.544 1.50 -DRB C17 C38 H382 109.544 1.50 -DRB C17 C38 H381 109.544 1.50 -DRB H383 C38 H382 109.274 3.00 -DRB H383 C38 H381 109.274 3.00 -DRB H382 C38 H381 109.274 3.00 -DRB C22 C39 C40 111.860 1.50 -DRB C22 C39 H392 108.827 1.50 -DRB C22 C39 H391 108.827 1.50 -DRB 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RU N25 C20 121.0375 5.0 +DRB RU N25 C24 121.0375 5.0 +DRB RU N26 C27 121.0515 5.0 +DRB RU N26 C31 121.0515 5.0 +DRB RU N37 C32 121.0515 5.0 +DRB RU N37 C36 121.0515 5.0 +DRB C3 N2 C7 117.897 1.50 +DRB N2 C3 C4 122.334 1.50 +DRB N2 C3 H3 118.972 1.50 +DRB C4 C3 H3 118.694 3.00 +DRB C3 C4 C5 119.824 3.00 +DRB C3 C4 H4 121.138 3.00 +DRB C5 C4 H4 119.037 1.50 +DRB C4 C5 C6 119.365 1.50 +DRB C4 C5 H5 120.385 1.50 +DRB C6 C5 H5 120.249 1.50 +DRB C5 C6 C7 119.748 2.76 +DRB C5 C6 H6 120.309 1.50 +DRB C7 C6 H6 119.944 2.02 +DRB N2 C7 C6 120.832 3.00 +DRB N2 C7 C8 117.967 1.50 +DRB C6 C7 C8 121.201 1.68 +DRB C7 C8 C9 121.201 1.68 +DRB C7 C8 N13 117.967 1.50 +DRB C9 C8 N13 120.832 3.00 +DRB C8 C9 C10 119.748 2.76 +DRB C8 C9 H9 119.944 2.02 +DRB C10 C9 H9 120.309 1.50 +DRB C9 C10 C11 119.365 1.50 +DRB C9 C10 H10 120.249 1.50 +DRB C11 C10 H10 120.385 1.50 +DRB C10 C11 C12 119.824 3.00 +DRB C10 C11 H11 119.037 1.50 +DRB C12 C11 H11 121.138 3.00 +DRB C11 C12 N13 122.334 1.50 +DRB C11 C12 H12 118.694 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C20 N25 C24 117.925 1.50 +DRB C27 N26 C31 117.897 1.50 +DRB N26 C27 C28 122.334 1.50 +DRB N26 C27 H27 118.972 1.50 +DRB C28 C27 H27 118.694 3.00 +DRB C27 C28 C29 119.824 3.00 +DRB C27 C28 H28 121.138 3.00 +DRB C29 C28 H28 119.037 1.50 +DRB C28 C29 C30 119.365 1.50 +DRB C28 C29 H29 120.385 1.50 +DRB C30 C29 H29 120.249 1.50 +DRB C29 C30 C31 119.748 2.76 +DRB C29 C30 H30 120.309 1.50 +DRB C31 C30 H30 119.944 2.02 +DRB N26 C31 C30 120.832 3.00 +DRB N26 C31 C32 117.967 1.50 +DRB C30 C31 C32 121.201 1.68 +DRB C31 C32 C33 121.201 1.68 +DRB C31 C32 N37 117.967 1.50 +DRB C33 C32 N37 120.832 3.00 +DRB C32 C33 C34 119.748 2.76 +DRB C32 C33 H33 119.944 2.02 +DRB C34 C33 H33 120.309 1.50 +DRB C33 C34 C35 119.365 1.50 +DRB C33 C34 H34 120.249 1.50 +DRB C35 C34 H34 120.385 1.50 +DRB C34 C35 C36 119.824 3.00 +DRB C34 C35 H35 119.037 1.50 +DRB C36 C35 H35 121.138 3.00 +DRB C35 C36 N37 122.334 1.50 +DRB C35 C36 H36 118.694 3.00 +DRB N37 C36 H36 118.972 1.50 +DRB C32 N37 C36 117.897 1.50 +DRB C17 C38 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108.648 1.50 +DRB C44 C43 H432 108.648 1.50 +DRB C44 C43 H431 108.648 1.50 +DRB H432 C43 H431 107.566 1.82 +DRB C43 C44 C45 114.444 3.00 +DRB C43 C44 H442 108.648 1.50 +DRB C43 C44 H441 108.648 1.50 +DRB C45 C44 H442 108.648 1.50 +DRB C45 C44 H441 108.648 1.50 +DRB H442 C44 H441 107.566 1.82 +DRB C44 C45 C46 113.359 1.65 +DRB C44 C45 H452 108.648 1.50 +DRB C44 C45 H451 108.648 1.50 +DRB C46 C45 H452 108.843 1.50 +DRB C46 C45 H451 108.843 1.50 +DRB H452 C45 H451 107.566 1.82 +DRB C45 C46 C48 113.495 2.86 +DRB C45 C46 H462 108.951 1.50 +DRB C45 C46 H461 108.951 1.50 +DRB C48 C46 H462 108.903 1.50 +DRB C48 C46 H461 108.903 1.50 +DRB H462 C46 H461 107.827 1.56 +DRB C46 C48 O47 121.803 1.50 +DRB C46 C48 N49 115.453 2.70 +DRB O47 C48 N49 122.744 2.00 +DRB C48 N49 C53 122.918 1.57 +DRB C48 N49 H49 117.584 3.00 +DRB C53 N49 H49 119.498 2.19 +DRB C51 C50 C57 109.647 1.50 +DRB C51 C50 C58 109.647 1.50 +DRB C51 C50 H50 109.507 1.50 +DRB C57 C50 C58 109.647 1.50 +DRB C57 C50 H50 109.507 1.50 +DRB C58 C50 H50 109.507 1.50 +DRB C50 C51 C52 110.017 1.50 +DRB C50 C51 H512 109.753 1.50 +DRB C50 C51 H511 109.753 1.50 +DRB C52 C51 H512 109.666 1.50 +DRB C52 C51 H511 109.666 1.50 +DRB H512 C51 H511 108.202 1.50 +DRB C51 C52 C53 109.584 1.50 +DRB C51 C52 C59 109.248 1.50 +DRB C51 C52 H52 109.497 1.50 +DRB C53 C52 C59 109.584 1.50 +DRB C53 C52 H52 109.613 1.50 +DRB C59 C52 H52 109.497 1.50 +DRB N49 C53 C52 111.154 3.00 +DRB N49 C53 C54 111.154 3.00 +DRB N49 C53 H53 107.999 1.50 +DRB C52 C53 C54 108.684 1.50 +DRB C52 C53 H53 107.457 1.50 +DRB C54 C53 H53 107.457 1.50 +DRB C53 C54 C55 109.584 1.50 +DRB C53 C54 C58 109.584 1.50 +DRB C53 C54 H54 109.613 1.50 +DRB C55 C54 C58 109.248 1.50 +DRB C55 C54 H54 109.497 1.50 +DRB C58 C54 H54 109.497 1.50 +DRB C54 C55 C56 110.017 1.50 +DRB C54 C55 H552 109.666 1.50 +DRB C54 C55 H551 109.666 1.50 +DRB C56 C55 H552 109.753 1.50 +DRB C56 C55 H551 109.753 1.50 +DRB H552 C55 H551 108.202 1.50 +DRB C55 C56 C57 109.647 1.50 +DRB C55 C56 C59 109.647 1.50 +DRB C55 C56 H56 109.507 1.50 +DRB C57 C56 C59 109.647 1.50 +DRB C57 C56 H56 109.507 1.50 +DRB C59 C56 H56 109.507 1.50 +DRB C50 C57 C56 109.536 1.50 +DRB C50 C57 H572 109.753 1.50 +DRB C50 C57 H571 109.753 1.50 +DRB C56 C57 H572 109.753 1.50 +DRB C56 C57 H571 109.753 1.50 +DRB H572 C57 H571 108.202 1.50 +DRB C50 C58 C54 110.017 1.50 +DRB C50 C58 H582 109.753 1.50 +DRB C50 C58 H581 109.753 1.50 +DRB C54 C58 H582 109.666 1.50 +DRB C54 C58 H581 109.666 1.50 +DRB H582 C58 H581 108.202 1.50 +DRB C52 C59 C56 110.017 1.50 +DRB C52 C59 H592 109.666 1.50 +DRB C52 C59 H591 109.666 1.50 +DRB C56 C59 H592 109.753 1.50 +DRB C56 C59 H591 109.753 1.50 +DRB H592 C59 H591 108.202 1.50 +DRB N37 RU N2 180.0 3.12 +DRB N37 RU N14 90.0 2.69 +DRB N37 RU N26 90.0 2.69 +DRB N37 RU N25 90.0 2.69 +DRB N37 RU N13 90.0 2.69 +DRB N2 RU N14 90.0 2.69 +DRB N2 RU N26 90.0 2.69 +DRB N2 RU N25 90.0 2.69 +DRB N2 RU N13 90.0 2.69 +DRB N14 RU N26 90.0 2.69 +DRB N14 RU N25 90.0 2.69 +DRB N14 RU N13 180.0 3.12 +DRB N26 RU N25 180.0 3.12 +DRB N26 RU N13 90.0 2.69 +DRB N25 RU N13 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -780,97 +791,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DRB sp2_sp2_91 C4 C3 N2 C7 0.000 5.0 1 -DRB sp2_sp2_109 C6 C7 N2 C3 0.000 5.0 1 -DRB sp2_sp2_17 C11 C12 N13 C8 0.000 5.0 1 -DRB sp2_sp2_19 C16 C15 N14 C19 0.000 5.0 1 -DRB sp2_sp2_117 C18 C19 N14 C15 0.000 5.0 1 -DRB sp2_sp2_21 N14 C15 C16 C17 0.000 5.0 1 -DRB sp2_sp2_24 H15 C15 C16 H16 0.000 5.0 1 -DRB sp2_sp2_25 C15 C16 C17 C18 0.000 5.0 1 -DRB sp2_sp2_28 H16 C16 C17 C38 0.000 5.0 1 -DRB sp2_sp2_29 C16 C17 C18 C19 0.000 5.0 1 -DRB sp2_sp2_32 C38 C17 C18 H18 0.000 5.0 1 -DRB sp2_sp3_1 C16 C17 C38 H383 150.000 20.0 6 -DRB sp2_sp2_33 C17 C18 C19 N14 0.000 5.0 1 -DRB sp2_sp2_36 H18 C18 C19 C20 0.000 5.0 1 -DRB sp2_sp2_119 C18 C19 C20 C21 180.000 5.0 2 -DRB sp2_sp2_122 N14 C19 C20 N25 180.000 5.0 2 -DRB sp2_sp2_37 N25 C20 C21 C22 0.000 5.0 1 -DRB sp2_sp2_40 C19 C20 C21 H21 0.000 5.0 1 -DRB sp2_sp2_123 C21 C20 N25 C24 0.000 5.0 1 -DRB sp2_sp2_41 C20 C21 C22 C23 0.000 5.0 1 -DRB sp2_sp2_44 H21 C21 C22 C39 0.000 5.0 1 -DRB sp2_sp2_93 N2 C3 C4 C5 0.000 5.0 1 -DRB sp2_sp2_96 H3 C3 C4 H4 0.000 5.0 1 -DRB sp2_sp2_45 C21 C22 C23 C24 0.000 5.0 1 -DRB sp2_sp2_48 C39 C22 C23 H23 0.000 5.0 1 -DRB sp2_sp3_8 C21 C22 C39 C40 -90.000 20.0 6 -DRB sp2_sp2_49 C22 C23 C24 N25 0.000 5.0 1 -DRB sp2_sp2_52 H23 C23 C24 H24 0.000 5.0 1 -DRB sp2_sp2_53 C23 C24 N25 C20 0.000 5.0 1 -DRB sp2_sp2_55 C28 C27 N26 C31 0.000 5.0 1 -DRB sp2_sp2_125 C30 C31 N26 C27 0.000 5.0 1 -DRB sp2_sp2_57 N26 C27 C28 C29 0.000 5.0 1 -DRB sp2_sp2_60 H27 C27 C28 H28 0.000 5.0 1 -DRB sp2_sp2_61 C27 C28 C29 C30 0.000 5.0 1 -DRB sp2_sp2_64 H28 C28 C29 H29 0.000 5.0 1 -DRB sp2_sp2_65 C28 C29 C30 C31 0.000 5.0 1 -DRB sp2_sp2_68 H29 C29 C30 H30 0.000 5.0 1 -DRB sp2_sp2_69 C29 C30 C31 N26 0.000 5.0 1 -DRB sp2_sp2_72 H30 C30 C31 C32 0.000 5.0 1 -DRB sp2_sp2_127 C30 C31 C32 C33 180.000 5.0 2 -DRB sp2_sp2_130 N26 C31 C32 N37 180.000 5.0 2 -DRB sp2_sp2_97 C3 C4 C5 C6 0.000 5.0 1 -DRB sp2_sp2_100 H4 C4 C5 H5 0.000 5.0 1 -DRB sp2_sp2_73 N37 C32 C33 C34 0.000 5.0 1 -DRB sp2_sp2_76 C31 C32 C33 H33 0.000 5.0 1 -DRB sp2_sp2_131 C33 C32 N37 C36 0.000 5.0 1 -DRB sp2_sp2_77 C32 C33 C34 C35 0.000 5.0 1 -DRB sp2_sp2_80 H33 C33 C34 H34 0.000 5.0 1 -DRB sp2_sp2_81 C33 C34 C35 C36 0.000 5.0 1 -DRB sp2_sp2_84 H34 C34 C35 H35 0.000 5.0 1 -DRB sp2_sp2_85 C34 C35 C36 N37 0.000 5.0 1 -DRB sp2_sp2_88 H35 C35 C36 H36 0.000 5.0 1 -DRB sp2_sp2_89 C35 C36 N37 C32 0.000 5.0 1 -DRB sp3_sp3_100 C22 C39 C40 C41 180.000 10.0 3 -DRB sp3_sp3_109 C39 C40 C41 C42 180.000 10.0 3 -DRB sp3_sp3_118 C40 C41 C42 C43 180.000 10.0 3 -DRB sp2_sp2_101 C4 C5 C6 C7 0.000 5.0 1 -DRB sp2_sp2_104 H5 C5 C6 H6 0.000 5.0 1 -DRB sp3_sp3_127 C41 C42 C43 C44 180.000 10.0 3 -DRB sp3_sp3_136 C42 C43 C44 C45 180.000 10.0 3 -DRB sp3_sp3_145 C43 C44 C45 C46 180.000 10.0 3 -DRB sp3_sp3_154 C44 C45 C46 C48 180.000 10.0 3 -DRB sp2_sp3_14 O47 C48 C46 C45 120.000 20.0 6 -DRB sp2_sp2_133 C46 C48 N49 C53 180.000 5.0 2 -DRB sp2_sp2_136 O47 C48 N49 H49 180.000 5.0 2 -DRB sp2_sp3_20 C48 N49 C53 C52 120.000 20.0 6 -DRB sp3_sp3_1 C57 C50 C51 C52 60.000 10.0 3 -DRB sp3_sp3_73 C51 C50 C57 C56 60.000 10.0 3 -DRB sp3_sp3_163 C51 C50 C58 C54 180.000 10.0 3 -DRB sp3_sp3_10 C50 C51 C52 C53 -60.000 10.0 3 -DRB sp2_sp2_105 C5 C6 C7 N2 0.000 5.0 1 -DRB sp2_sp2_108 H6 C6 C7 C8 0.000 5.0 1 -DRB sp3_sp3_21 C51 C52 C53 N49 -60.000 10.0 3 -DRB sp3_sp3_46 C51 C52 C59 C56 60.000 10.0 3 -DRB sp3_sp3_31 N49 C53 C54 C55 180.000 10.0 3 -DRB sp3_sp3_91 C53 C54 C55 C56 -60.000 10.0 3 -DRB sp3_sp3_37 C53 C54 C58 C50 60.000 10.0 3 -DRB sp3_sp3_82 C54 C55 C56 C57 60.000 10.0 3 -DRB sp3_sp3_64 C55 C56 C57 C50 60.000 10.0 3 -DRB sp3_sp3_55 C55 C56 C59 C52 -60.000 10.0 3 -DRB sp2_sp2_111 C6 C7 C8 C9 180.000 5.0 2 -DRB sp2_sp2_114 N2 C7 C8 N13 180.000 5.0 2 -DRB sp2_sp2_115 C9 C8 N13 C12 0.000 5.0 1 -DRB sp2_sp2_1 N13 C8 C9 C10 0.000 5.0 1 -DRB sp2_sp2_4 C7 C8 C9 H9 0.000 5.0 1 -DRB sp2_sp2_5 C11 C10 C9 C8 0.000 5.0 1 -DRB sp2_sp2_8 H10 C10 C9 H9 0.000 5.0 1 -DRB sp2_sp2_9 C9 C10 C11 C12 0.000 5.0 1 -DRB sp2_sp2_12 H10 C10 C11 H11 0.000 5.0 1 -DRB sp2_sp2_13 C10 C11 C12 N13 0.000 5.0 1 -DRB sp2_sp2_16 H11 C11 C12 H12 0.000 5.0 1 +DRB sp2_sp2_1 C4 C3 N2 C7 0.000 5.0 1 +DRB sp2_sp2_2 C6 C7 N2 C3 0.000 5.0 1 +DRB sp2_sp2_3 C11 C12 N13 C8 0.000 5.0 1 +DRB sp2_sp2_4 C16 C15 N14 C19 0.000 5.0 1 +DRB sp2_sp2_5 C18 C19 N14 C15 0.000 5.0 1 +DRB sp2_sp2_6 N14 C15 C16 C17 0.000 5.0 1 +DRB sp2_sp2_7 C15 C16 C17 C38 180.000 5.0 1 +DRB sp2_sp2_8 C38 C17 C18 C19 180.000 5.0 1 +DRB sp2_sp3_1 C16 C17 C38 H383 150.000 20.0 6 +DRB sp2_sp2_9 C17 C18 C19 N14 0.000 5.0 1 +DRB sp2_sp2_10 N14 C19 C20 C21 0.000 5.0 2 +DRB sp2_sp2_11 C19 C20 C21 C22 180.000 5.0 1 +DRB sp2_sp2_12 C19 C20 N25 C24 180.000 5.0 1 +DRB sp2_sp2_13 C20 C21 C22 C39 180.000 5.0 1 +DRB sp2_sp2_14 N2 C3 C4 C5 0.000 5.0 1 +DRB sp2_sp2_15 C39 C22 C23 C24 180.000 5.0 1 +DRB sp2_sp3_2 C21 C22 C39 C40 -90.000 20.0 6 +DRB sp2_sp2_16 C22 C23 C24 N25 0.000 5.0 1 +DRB sp2_sp2_17 C23 C24 N25 C20 0.000 5.0 1 +DRB sp2_sp2_18 C28 C27 N26 C31 0.000 5.0 1 +DRB sp2_sp2_19 C30 C31 N26 C27 0.000 5.0 1 +DRB sp2_sp2_20 N26 C27 C28 C29 0.000 5.0 1 +DRB sp2_sp2_21 C27 C28 C29 C30 0.000 5.0 1 +DRB sp2_sp2_22 C28 C29 C30 C31 0.000 5.0 1 +DRB sp2_sp2_23 C29 C30 C31 N26 0.000 5.0 1 +DRB sp2_sp2_24 N26 C31 C32 C33 0.000 5.0 2 +DRB sp2_sp2_25 C3 C4 C5 C6 0.000 5.0 1 +DRB sp2_sp2_26 C31 C32 C33 C34 180.000 5.0 1 +DRB sp2_sp2_27 C31 C32 N37 C36 180.000 5.0 1 +DRB sp2_sp2_28 C32 C33 C34 C35 0.000 5.0 1 +DRB sp2_sp2_29 C33 C34 C35 C36 0.000 5.0 1 +DRB sp2_sp2_30 C34 C35 C36 N37 0.000 5.0 1 +DRB sp2_sp2_31 C35 C36 N37 C32 0.000 5.0 1 +DRB sp3_sp3_1 C22 C39 C40 C41 180.000 10.0 3 +DRB sp3_sp3_2 C39 C40 C41 C42 180.000 10.0 3 +DRB sp3_sp3_3 C40 C41 C42 C43 180.000 10.0 3 +DRB sp2_sp2_32 C4 C5 C6 C7 0.000 5.0 1 +DRB sp3_sp3_4 C41 C42 C43 C44 180.000 10.0 3 +DRB sp3_sp3_5 C42 C43 C44 C45 180.000 10.0 3 +DRB sp3_sp3_6 C43 C44 C45 C46 180.000 10.0 3 +DRB sp3_sp3_7 C44 C45 C46 C48 180.000 10.0 3 +DRB sp2_sp3_3 O47 C48 C46 C45 120.000 20.0 6 +DRB sp2_sp2_33 C46 C48 N49 C53 180.000 5.0 2 +DRB sp2_sp3_4 C48 N49 C53 C52 120.000 20.0 6 +DRB sp3_sp3_8 C57 C50 C51 C52 60.000 10.0 3 +DRB sp3_sp3_9 C51 C50 C57 C56 60.000 10.0 3 +DRB sp3_sp3_10 C51 C50 C58 C54 180.000 10.0 3 +DRB sp3_sp3_11 C50 C51 C52 C53 -60.000 10.0 3 +DRB sp2_sp2_34 C5 C6 C7 N2 0.000 5.0 1 +DRB sp3_sp3_12 C51 C52 C53 N49 -60.000 10.0 3 +DRB sp3_sp3_13 C51 C52 C59 C56 60.000 10.0 3 +DRB sp3_sp3_14 N49 C53 C54 C55 180.000 10.0 3 +DRB sp3_sp3_15 C53 C54 C55 C56 -60.000 10.0 3 +DRB sp3_sp3_16 C53 C54 C58 C50 60.000 10.0 3 +DRB sp3_sp3_17 C54 C55 C56 C57 60.000 10.0 3 +DRB sp3_sp3_18 C55 C56 C57 C50 60.000 10.0 3 +DRB sp3_sp3_19 C55 C56 C59 C52 -60.000 10.0 3 +DRB sp2_sp2_35 N2 C7 C8 C9 0.000 5.0 2 +DRB sp2_sp2_36 C7 C8 N13 C12 180.000 5.0 1 +DRB sp2_sp2_37 C7 C8 C9 C10 180.000 5.0 1 +DRB sp2_sp2_38 C11 C10 C9 C8 0.000 5.0 1 +DRB sp2_sp2_39 C9 C10 C11 C12 0.000 5.0 1 +DRB sp2_sp2_40 C10 C11 C12 N13 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -891,6 +874,30 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +DRB plan-33 RU 0.060 +DRB plan-33 N2 0.060 +DRB plan-33 C3 0.060 +DRB plan-33 C7 0.060 +DRB plan-34 RU 0.060 +DRB plan-34 N13 0.060 +DRB plan-34 C8 0.060 +DRB plan-34 C12 0.060 +DRB plan-35 RU 0.060 +DRB plan-35 N14 0.060 +DRB plan-35 C15 0.060 +DRB plan-35 C19 0.060 +DRB plan-36 RU 0.060 +DRB plan-36 N25 0.060 +DRB plan-36 C20 0.060 +DRB plan-36 C24 0.060 +DRB plan-37 RU 0.060 +DRB plan-37 N26 0.060 +DRB plan-37 C27 0.060 +DRB plan-37 C31 0.060 +DRB plan-38 RU 0.060 +DRB plan-38 N37 0.060 +DRB plan-38 C32 0.060 +DRB plan-38 C36 0.060 DRB plan-1 C3 0.020 DRB plan-1 C4 0.020 DRB plan-1 H3 0.020 @@ -1091,14 +1098,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DRB acedrg 290 "dictionary generator" -DRB acedrg_database 12 "data source" -DRB rdkit 2019.09.1 "Chemoinformatics tool" -DRB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DRB servalcat 0.4.62 'optimization tool' +DRB acedrg 311 'dictionary generator' +DRB 'acedrg_database' 12 'data source' +DRB rdkit 2019.09.1 'Chemoinformatics tool' +DRB servalcat 0.4.93 'optimization tool' +DRB metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DRU.cif b/d/DRU.cif index 4d30ab9414..7d75b76aa8 100644 --- a/d/DRU.cif +++ b/d/DRU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DRU DRU "DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)" NON-POLYMER 48 29 . data_comp_DRU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DRU RU RU RU RU 1.00 19.008 11.038 16.957 -DRU N2 N2 N NRD6 0 19.277 9.072 16.442 -DRU C3 C3 C CR16 0 18.613 7.965 16.805 -DRU C4 C4 C CR16 0 18.372 6.909 15.959 -DRU C5 C5 C CR16 0 18.839 6.984 14.671 -DRU C6 C6 C CR16 0 19.527 8.109 14.268 -DRU C7 C7 C CR6 0 19.744 9.138 15.179 -DRU C8 C8 C CR6 0 20.480 10.380 14.802 -DRU C9 C9 C CR16 0 21.701 10.340 14.136 -DRU C10 C10 C CR16 0 22.333 11.523 13.812 -DRU C11 C11 C CR16 0 21.751 12.714 14.164 -DRU C12 C12 C CR16 0 20.548 12.681 14.825 -DRU N13 N13 N NRD6 0 19.912 11.547 15.161 -DRU N26 N26 N NRD6 0 20.757 11.032 18.047 -DRU C27 C27 C CR16 0 21.754 10.131 18.069 -DRU C28 C28 C CR16 0 23.069 10.454 18.295 -DRU C29 C29 C CR16 0 23.387 11.767 18.525 -DRU C30 C30 C CR16 0 22.387 12.717 18.516 -DRU C31 C31 C CR6 0 21.068 12.323 18.289 -DRU C32 C32 C CR6 0 19.929 13.294 18.264 -DRU C33 C33 C CR16 0 19.908 14.447 19.050 -DRU C34 C34 C CR16 0 18.824 15.297 18.975 -DRU C35 C35 C CR16 0 17.780 14.985 18.143 -DRU C36 C36 C CR16 0 17.858 13.830 17.403 -DRU N37 N37 N NRD6 0 18.896 12.983 17.453 -DRU CG CG C CR15 0 17.897 10.491 20.054 -DRU CD2 CD2 C CR15 0 16.604 10.562 20.399 -DRU ND1 ND1 N NRD5 -1 17.996 10.503 18.691 -DRU CE1 CE1 C CR15 0 16.725 10.583 18.242 -DRU NE2 NE2 N NRD5 0 15.844 10.621 19.264 -DRU H1 H1 H H 0 18.291 7.914 17.691 -DRU H2 H2 H H 0 17.896 6.151 16.257 -DRU H3 H3 H H 0 18.690 6.277 14.066 -DRU H4 H4 H H 0 19.858 8.175 13.386 -DRU H5 H5 H H 0 22.088 9.513 13.899 -DRU H6 H6 H H 0 23.159 11.511 13.357 -DRU H7 H7 H H 0 22.166 13.535 13.956 -DRU H8 H8 H H 0 20.148 13.501 15.068 -DRU H9 H9 H H 0 21.537 9.227 17.911 -DRU H10 H10 H H 0 23.736 9.788 18.293 -DRU H11 H11 H H 0 24.281 12.021 18.685 -DRU H12 H12 H H 0 22.595 13.623 18.676 -DRU H13 H13 H H 0 20.632 14.654 19.618 -DRU H14 H14 H H 0 18.800 16.082 19.497 -DRU H15 H15 H H 0 17.027 15.549 18.078 -DRU H16 H16 H H 0 17.140 13.614 16.830 -DRU H17 H17 H H 0 18.622 10.441 20.654 -DRU H18 H18 H H 0 16.271 10.570 21.280 -DRU H19 H19 H H 0 16.485 10.609 17.334 +DRU RU RU RU RU 1.00 19.042 11.075 16.912 +DRU N2 N2 N NRD6 1 19.270 9.183 16.215 +DRU C3 C3 C CR16 0 18.807 8.034 16.734 +DRU C4 C4 C CR16 0 19.062 6.798 16.195 +DRU C5 C5 C CR16 0 19.831 6.726 15.064 +DRU C6 C6 C CR16 0 20.324 7.885 14.503 +DRU C7 C7 C CR6 0 20.032 9.118 15.099 +DRU C8 C8 C CR6 0 20.520 10.436 14.567 +DRU C9 C9 C CR16 0 21.299 10.566 13.411 +DRU C10 C10 C CR16 0 21.702 11.819 13.001 +DRU C11 C11 C CR16 0 21.336 12.918 13.732 +DRU C12 C12 C CR16 0 20.574 12.730 14.857 +DRU N13 N13 N NRD6 1 20.164 11.524 15.287 +DRU N26 N26 N NRD6 1 20.725 11.025 18.054 +DRU C27 C27 C CR16 0 21.563 10.000 18.276 +DRU C28 C28 C CR16 0 22.690 10.094 19.054 +DRU C29 C29 C CR16 0 22.980 11.300 19.639 +DRU C30 C30 C CR16 0 22.140 12.374 19.433 +DRU C31 C31 C CR6 0 21.009 12.216 18.626 +DRU C32 C32 C CR6 0 20.026 13.312 18.337 +DRU C33 C33 C CR16 0 20.159 14.625 18.801 +DRU C34 C34 C CR16 0 19.195 15.558 18.474 +DRU C35 C35 C CR16 0 18.128 15.183 17.700 +DRU C36 C36 C CR16 0 18.056 13.879 17.275 +DRU N37 N37 N NRD6 1 18.976 12.952 17.571 +DRU CG CG C CR15 0 18.184 10.582 19.898 +DRU CD2 CD2 C CR15 0 17.104 10.268 20.626 +DRU ND1 ND1 N NRD5 -1 17.861 10.522 18.569 +DRU CE1 CE1 C CR15 0 16.560 10.159 18.539 +DRU NE2 NE2 N NRD5 0 16.064 9.995 19.784 +DRU H1 H1 H H 0 18.279 8.080 17.511 +DRU H2 H2 H H 0 18.714 6.017 16.594 +DRU H3 H3 H H 0 20.023 5.891 14.670 +DRU H4 H4 H H 0 20.853 7.838 13.727 +DRU H5 H5 H H 0 21.548 9.810 12.911 +DRU H6 H6 H H 0 22.225 11.917 12.223 +DRU H7 H7 H H 0 21.601 13.784 13.469 +DRU H8 H8 H H 0 20.325 13.488 15.356 +DRU H9 H9 H H 0 21.366 9.170 17.875 +DRU H10 H10 H H 0 23.251 9.347 19.183 +DRU H11 H11 H H 0 23.747 11.395 20.179 +DRU H12 H12 H H 0 22.335 13.203 19.832 +DRU H13 H13 H H 0 20.893 14.877 19.332 +DRU H14 H14 H H 0 19.272 16.446 18.782 +DRU H15 H15 H H 0 17.458 15.805 17.465 +DRU H16 H16 H H 0 17.322 13.619 16.740 +DRU H17 H17 H H 0 19.029 10.811 20.244 +DRU H18 H18 H H 0 17.067 10.238 21.567 +DRU H19 H19 H H 0 16.063 10.037 17.751 loop_ _chem_comp_tree.comp_id @@ -219,11 +218,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DRU N13 RU SING n 2.07 0.06 2.07 0.06 -DRU N2 RU SING n 2.07 0.06 2.07 0.06 -DRU RU N37 SING n 2.07 0.06 2.07 0.06 -DRU RU N26 SING n 2.07 0.06 2.07 0.06 -DRU RU ND1 SING n 2.07 0.06 2.07 0.06 +DRU N13 RU SINGLE n 2.07 0.06 2.07 0.06 +DRU N2 RU SINGLE n 2.07 0.06 2.07 0.06 +DRU RU N37 SINGLE n 2.07 0.06 2.07 0.06 +DRU RU N26 SINGLE n 2.07 0.06 2.07 0.06 +DRU RU ND1 SINGLE n 2.07 0.06 2.07 0.06 DRU C9 C10 DOUBLE y 1.379 0.0146 1.379 0.0146 DRU C10 C11 SINGLE y 1.373 0.0140 1.373 0.0140 DRU C8 C9 SINGLE y 1.384 0.0155 1.384 0.0155 @@ -282,91 +281,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DRU C7 N2 C3 117.421 1.50 -DRU N2 C3 C4 123.665 1.50 -DRU N2 C3 H1 117.868 1.86 -DRU C4 C3 H1 118.470 1.50 -DRU C5 C4 C3 118.494 1.50 -DRU C5 C4 H2 120.818 1.50 -DRU C3 C4 H2 120.683 1.50 -DRU C6 C5 C4 119.277 1.50 -DRU C6 C5 H3 120.268 1.50 -DRU C4 C5 H3 120.455 1.50 -DRU C7 C6 C5 119.060 1.50 -DRU C7 C6 H4 120.367 1.50 -DRU C5 C6 H4 120.573 1.50 -DRU C8 C7 C6 121.334 1.50 -DRU C8 C7 N2 116.581 1.50 -DRU C6 C7 N2 122.085 1.50 -DRU C9 C8 C7 121.334 1.50 -DRU C9 C8 N13 122.085 1.50 -DRU C7 C8 N13 116.581 1.50 -DRU C10 C9 C8 119.060 1.50 -DRU C10 C9 H5 120.573 1.50 -DRU C8 C9 H5 120.367 1.50 -DRU C9 C10 C11 119.277 1.50 -DRU C9 C10 H6 120.268 1.50 -DRU C11 C10 H6 120.455 1.50 -DRU C10 C11 C12 118.494 1.50 -DRU C10 C11 H7 120.818 1.50 -DRU C12 C11 H7 120.683 1.50 -DRU C11 C12 N13 123.665 1.50 -DRU C11 C12 H8 118.470 1.50 -DRU N13 C12 H8 117.868 1.86 -DRU C8 N13 C12 117.421 1.50 -DRU C27 N26 C31 117.421 1.50 -DRU N26 C27 C28 123.665 1.50 -DRU N26 C27 H9 117.868 1.86 -DRU C28 C27 H9 118.470 1.50 -DRU C27 C28 C29 118.494 1.50 -DRU C27 C28 H10 120.683 1.50 -DRU C29 C28 H10 120.818 1.50 -DRU C28 C29 C30 119.277 1.50 -DRU C28 C29 H11 120.455 1.50 -DRU C30 C29 H11 120.268 1.50 -DRU C31 C30 C29 119.060 1.50 -DRU C31 C30 H12 120.367 1.50 -DRU C29 C30 H12 120.573 1.50 -DRU N26 C31 C32 116.581 1.50 -DRU N26 C31 C30 122.085 1.50 -DRU C32 C31 C30 121.334 1.50 -DRU N37 C32 C31 116.581 1.50 -DRU N37 C32 C33 122.085 1.50 -DRU C31 C32 C33 121.334 1.50 -DRU C32 C33 C34 119.060 1.50 -DRU C32 C33 H13 120.367 1.50 -DRU C34 C33 H13 120.573 1.50 -DRU C35 C34 C33 119.277 1.50 -DRU C35 C34 H14 120.455 1.50 -DRU C33 C34 H14 120.268 1.50 -DRU C36 C35 C34 118.494 1.50 -DRU C36 C35 H15 120.683 1.50 -DRU C34 C35 H15 120.818 1.50 -DRU N37 C36 C35 123.665 1.50 -DRU N37 C36 H16 117.868 1.86 -DRU C35 C36 H16 118.470 1.50 -DRU C36 N37 C32 117.421 1.50 -DRU ND1 CG CD2 110.142 3.00 -DRU ND1 CG H17 124.507 2.79 -DRU CD2 CG H17 125.351 1.50 -DRU CG CD2 NE2 110.142 3.00 -DRU CG CD2 H18 125.351 1.50 -DRU NE2 CD2 H18 124.507 2.79 -DRU CE1 ND1 CG 104.411 3.00 -DRU ND1 CE1 NE2 110.895 1.58 -DRU ND1 CE1 H19 124.553 1.50 -DRU NE2 CE1 H19 124.553 1.50 -DRU CE1 NE2 CD2 104.411 3.00 -DRU N13 RU N2 90.003 2.689 -DRU N13 RU N26 90.003 2.689 -DRU N13 RU N37 90.003 2.689 -DRU N13 RU ND1 180.0 3.121 -DRU N2 RU N26 90.003 2.689 -DRU N2 RU N37 180.0 3.121 -DRU N2 RU ND1 90.003 2.689 -DRU N26 RU N37 90.003 2.689 -DRU N26 RU ND1 90.003 2.689 -DRU N37 RU ND1 90.003 2.689 +DRU RU N13 C8 121.2895 5.0 +DRU RU N13 C12 121.2895 5.0 +DRU RU N2 C7 121.2895 5.0 +DRU RU N2 C3 121.2895 5.0 +DRU RU N37 C36 121.2895 5.0 +DRU RU N37 C32 121.2895 5.0 +DRU RU N26 C27 121.2895 5.0 +DRU RU N26 C31 121.2895 5.0 +DRU RU ND1 CE1 127.7945 5.0 +DRU RU ND1 CG 127.7945 5.0 +DRU C7 N2 C3 117.421 1.50 +DRU N2 C3 C4 123.665 1.50 +DRU N2 C3 H1 117.868 1.86 +DRU C4 C3 H1 118.470 1.50 +DRU C5 C4 C3 118.494 1.50 +DRU C5 C4 H2 120.818 1.50 +DRU C3 C4 H2 120.683 1.50 +DRU C6 C5 C4 119.277 1.50 +DRU C6 C5 H3 120.268 1.50 +DRU C4 C5 H3 120.455 1.50 +DRU C7 C6 C5 119.060 1.50 +DRU C7 C6 H4 120.367 1.50 +DRU C5 C6 H4 120.573 1.50 +DRU C8 C7 C6 121.334 1.50 +DRU C8 C7 N2 116.581 1.50 +DRU C6 C7 N2 122.085 1.50 +DRU C9 C8 C7 121.334 1.50 +DRU C9 C8 N13 122.085 1.50 +DRU C7 C8 N13 116.581 1.50 +DRU C10 C9 C8 119.060 1.50 +DRU C10 C9 H5 120.573 1.50 +DRU C8 C9 H5 120.367 1.50 +DRU C9 C10 C11 119.277 1.50 +DRU C9 C10 H6 120.268 1.50 +DRU C11 C10 H6 120.455 1.50 +DRU C10 C11 C12 118.494 1.50 +DRU C10 C11 H7 120.818 1.50 +DRU C12 C11 H7 120.683 1.50 +DRU C11 C12 N13 123.665 1.50 +DRU C11 C12 H8 118.470 1.50 +DRU N13 C12 H8 117.868 1.86 +DRU C8 N13 C12 117.421 1.50 +DRU C27 N26 C31 117.421 1.50 +DRU N26 C27 C28 123.665 1.50 +DRU N26 C27 H9 117.868 1.86 +DRU C28 C27 H9 118.470 1.50 +DRU C27 C28 C29 118.494 1.50 +DRU C27 C28 H10 120.683 1.50 +DRU C29 C28 H10 120.818 1.50 +DRU C28 C29 C30 119.277 1.50 +DRU C28 C29 H11 120.455 1.50 +DRU C30 C29 H11 120.268 1.50 +DRU C31 C30 C29 119.060 1.50 +DRU C31 C30 H12 120.367 1.50 +DRU C29 C30 H12 120.573 1.50 +DRU N26 C31 C32 116.581 1.50 +DRU N26 C31 C30 122.085 1.50 +DRU C32 C31 C30 121.334 1.50 +DRU N37 C32 C31 116.581 1.50 +DRU N37 C32 C33 122.085 1.50 +DRU C31 C32 C33 121.334 1.50 +DRU C32 C33 C34 119.060 1.50 +DRU C32 C33 H13 120.367 1.50 +DRU C34 C33 H13 120.573 1.50 +DRU C35 C34 C33 119.277 1.50 +DRU C35 C34 H14 120.455 1.50 +DRU C33 C34 H14 120.268 1.50 +DRU C36 C35 C34 118.494 1.50 +DRU C36 C35 H15 120.683 1.50 +DRU C34 C35 H15 120.818 1.50 +DRU N37 C36 C35 123.665 1.50 +DRU N37 C36 H16 117.868 1.86 +DRU C35 C36 H16 118.470 1.50 +DRU C36 N37 C32 117.421 1.50 +DRU ND1 CG CD2 110.142 3.00 +DRU ND1 CG H17 124.507 2.79 +DRU CD2 CG H17 125.351 1.50 +DRU CG CD2 NE2 110.142 3.00 +DRU CG CD2 H18 125.351 1.50 +DRU NE2 CD2 H18 124.507 2.79 +DRU CE1 ND1 CG 104.411 3.00 +DRU ND1 CE1 NE2 110.895 1.58 +DRU ND1 CE1 H19 124.553 1.50 +DRU NE2 CE1 H19 124.553 1.50 +DRU CE1 NE2 CD2 104.411 3.00 +DRU N13 RU N2 90.0 2.69 +DRU N13 RU N26 90.0 2.69 +DRU N13 RU N37 90.0 2.69 +DRU N13 RU ND1 180.0 3.12 +DRU N2 RU N26 90.0 2.69 +DRU N2 RU N37 180.0 3.12 +DRU N2 RU ND1 90.0 2.69 +DRU N26 RU N37 90.0 2.69 +DRU N26 RU ND1 90.0 2.69 +DRU N37 RU ND1 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -378,114 +387,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DRU const_85 C4 C3 N2 C7 0.000 0.0 1 -DRU const_53 C6 C7 N2 C3 0.000 0.0 1 -DRU const_17 C11 C12 N13 C8 0.000 0.0 1 -DRU const_19 C28 C27 N26 C31 0.000 0.0 1 -DRU const_87 C30 C31 N26 C27 0.000 0.0 1 -DRU const_21 N26 C27 C28 C29 0.000 0.0 1 -DRU const_24 H9 C27 C28 H10 0.000 0.0 1 -DRU const_25 C27 C28 C29 C30 0.000 0.0 1 -DRU const_28 H10 C28 C29 H11 0.000 0.0 1 -DRU const_29 C28 C29 C30 C31 0.000 0.0 1 -DRU const_32 H11 C29 C30 H12 0.000 0.0 1 -DRU const_33 C29 C30 C31 N26 0.000 0.0 1 -DRU const_36 H12 C30 C31 C32 0.000 0.0 1 -DRU sp2_sp2_89 C30 C31 C32 C33 180.000 5.0 2 -DRU sp2_sp2_92 N26 C31 C32 N37 180.000 5.0 2 -DRU const_93 N37 C32 C33 C34 0.000 0.0 1 -DRU const_96 C31 C32 C33 H13 0.000 0.0 1 -DRU const_37 C33 C32 N37 C36 0.000 0.0 1 -DRU const_49 C32 C33 C34 C35 0.000 0.0 1 -DRU const_52 H13 C33 C34 H14 0.000 0.0 1 -DRU const_67 N2 C3 C4 C5 0.000 0.0 1 -DRU const_70 H1 C3 C4 H2 0.000 0.0 1 -DRU const_45 C33 C34 C35 C36 0.000 0.0 1 -DRU const_48 H14 C34 C35 H15 0.000 0.0 1 -DRU const_41 C34 C35 C36 N37 0.000 0.0 1 -DRU const_44 H15 C35 C36 H16 0.000 0.0 1 -DRU const_39 C35 C36 N37 C32 0.000 0.0 1 -DRU const_97 NE2 CD2 CG ND1 0.000 0.0 1 -DRU const_100 H18 CD2 CG H17 0.000 0.0 1 -DRU const_71 CD2 CG ND1 CE1 0.000 0.0 1 -DRU const_77 CG CD2 NE2 CE1 0.000 0.0 1 -DRU const_73 NE2 CE1 ND1 CG 0.000 0.0 1 -DRU const_75 ND1 CE1 NE2 CD2 0.000 0.0 1 -DRU const_63 C3 C4 C5 C6 0.000 0.0 1 -DRU const_66 H2 C4 C5 H3 0.000 0.0 1 -DRU const_59 C4 C5 C6 C7 0.000 0.0 1 -DRU const_62 H3 C5 C6 H4 0.000 0.0 1 -DRU const_55 C5 C6 C7 N2 0.000 0.0 1 -DRU const_58 H4 C6 C7 C8 0.000 0.0 1 -DRU sp2_sp2_79 C6 C7 C8 C9 180.000 5.0 2 -DRU sp2_sp2_82 N2 C7 C8 N13 180.000 5.0 2 -DRU const_83 C9 C8 N13 C12 0.000 0.0 1 -DRU const_sp2_sp2_1 N13 C8 C9 C10 0.000 0.0 1 -DRU const_sp2_sp2_4 C7 C8 C9 H5 0.000 0.0 1 -DRU const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -DRU const_sp2_sp2_8 H6 C10 C9 H5 0.000 0.0 1 -DRU const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 -DRU const_12 H6 C10 C11 H7 0.000 0.0 1 -DRU const_13 C10 C11 C12 N13 0.000 0.0 1 -DRU const_16 H7 C11 C12 H8 0.000 0.0 1 +DRU const_0 C4 C3 N2 C7 0.000 0.0 1 +DRU const_1 C8 C7 N2 C3 180.000 0.0 1 +DRU const_2 C11 C12 N13 C8 0.000 0.0 1 +DRU const_3 C28 C27 N26 C31 0.000 0.0 1 +DRU const_4 C32 C31 N26 C27 180.000 0.0 1 +DRU const_5 N26 C27 C28 C29 0.000 0.0 1 +DRU const_6 C27 C28 C29 C30 0.000 0.0 1 +DRU const_7 C28 C29 C30 C31 0.000 0.0 1 +DRU const_8 C29 C30 C31 N26 0.000 0.0 1 +DRU sp2_sp2_1 N26 C31 C32 N37 180.000 5.0 2 +DRU const_9 N37 C32 C33 C34 0.000 0.0 1 +DRU const_10 C31 C32 N37 C36 180.000 0.0 1 +DRU const_11 C32 C33 C34 C35 0.000 0.0 1 +DRU const_12 N2 C3 C4 C5 0.000 0.0 1 +DRU const_13 C33 C34 C35 C36 0.000 0.0 1 +DRU const_14 C34 C35 C36 N37 0.000 0.0 1 +DRU const_15 C35 C36 N37 C32 0.000 0.0 1 +DRU const_16 NE2 CD2 CG ND1 0.000 0.0 1 +DRU const_17 CD2 CG ND1 CE1 0.000 0.0 1 +DRU const_18 CG CD2 NE2 CE1 0.000 0.0 1 +DRU const_19 NE2 CE1 ND1 CG 0.000 0.0 1 +DRU const_20 ND1 CE1 NE2 CD2 0.000 0.0 1 +DRU const_21 C3 C4 C5 C6 0.000 0.0 1 +DRU const_22 C4 C5 C6 C7 0.000 0.0 1 +DRU const_23 C5 C6 C7 C8 180.000 0.0 1 +DRU sp2_sp2_2 C6 C7 C8 C9 180.000 5.0 2 +DRU const_24 C9 C8 N13 C12 0.000 0.0 1 +DRU const_25 C7 C8 C9 C10 180.000 0.0 1 +DRU const_26 C11 C10 C9 C8 0.000 0.0 1 +DRU const_27 C9 C10 C11 C12 0.000 0.0 1 +DRU const_28 C10 C11 C12 N13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DRU plan-1 C3 0.020 -DRU plan-1 C4 0.020 -DRU plan-1 C5 0.020 -DRU plan-1 C6 0.020 -DRU plan-1 C7 0.020 -DRU plan-1 C8 0.020 -DRU plan-1 H1 0.020 -DRU plan-1 H2 0.020 -DRU plan-1 H3 0.020 -DRU plan-1 H4 0.020 -DRU plan-1 N2 0.020 -DRU plan-2 C10 0.020 -DRU plan-2 C11 0.020 -DRU plan-2 C12 0.020 -DRU plan-2 C7 0.020 -DRU plan-2 C8 0.020 -DRU plan-2 C9 0.020 -DRU plan-2 H5 0.020 -DRU plan-2 H6 0.020 -DRU plan-2 H7 0.020 -DRU plan-2 H8 0.020 -DRU plan-2 N13 0.020 -DRU plan-3 C27 0.020 -DRU plan-3 C28 0.020 -DRU plan-3 C29 0.020 -DRU plan-3 C30 0.020 -DRU plan-3 C31 0.020 -DRU plan-3 C32 0.020 -DRU plan-3 H10 0.020 -DRU plan-3 H11 0.020 -DRU plan-3 H12 0.020 -DRU plan-3 H9 0.020 -DRU plan-3 N26 0.020 -DRU plan-4 C31 0.020 -DRU plan-4 C32 0.020 -DRU plan-4 C33 0.020 -DRU plan-4 C34 0.020 -DRU plan-4 C35 0.020 -DRU plan-4 C36 0.020 -DRU plan-4 H13 0.020 -DRU plan-4 H14 0.020 -DRU plan-4 H15 0.020 -DRU plan-4 H16 0.020 -DRU plan-4 N37 0.020 -DRU plan-5 CD2 0.020 -DRU plan-5 CE1 0.020 -DRU plan-5 CG 0.020 -DRU plan-5 H17 0.020 -DRU plan-5 H18 0.020 -DRU plan-5 H19 0.020 -DRU plan-5 ND1 0.020 -DRU plan-5 NE2 0.020 +DRU plan-6 RU 0.060 +DRU plan-6 N13 0.060 +DRU plan-6 C8 0.060 +DRU plan-6 C12 0.060 +DRU plan-7 RU 0.060 +DRU plan-7 N2 0.060 +DRU plan-7 C7 0.060 +DRU plan-7 C3 0.060 +DRU plan-8 RU 0.060 +DRU plan-8 N37 0.060 +DRU plan-8 C36 0.060 +DRU plan-8 C32 0.060 +DRU plan-9 RU 0.060 +DRU plan-9 N26 0.060 +DRU plan-9 C27 0.060 +DRU plan-9 C31 0.060 +DRU plan-10 RU 0.060 +DRU plan-10 ND1 0.060 +DRU plan-10 CE1 0.060 +DRU plan-10 CG 0.060 +DRU plan-1 C3 0.020 +DRU plan-1 C4 0.020 +DRU plan-1 C5 0.020 +DRU plan-1 C6 0.020 +DRU plan-1 C7 0.020 +DRU plan-1 C8 0.020 +DRU plan-1 H1 0.020 +DRU plan-1 H2 0.020 +DRU plan-1 H3 0.020 +DRU plan-1 H4 0.020 +DRU plan-1 N2 0.020 +DRU plan-2 C10 0.020 +DRU plan-2 C11 0.020 +DRU plan-2 C12 0.020 +DRU plan-2 C7 0.020 +DRU plan-2 C8 0.020 +DRU plan-2 C9 0.020 +DRU plan-2 H5 0.020 +DRU plan-2 H6 0.020 +DRU plan-2 H7 0.020 +DRU plan-2 H8 0.020 +DRU plan-2 N13 0.020 +DRU plan-3 C27 0.020 +DRU plan-3 C28 0.020 +DRU plan-3 C29 0.020 +DRU plan-3 C30 0.020 +DRU plan-3 C31 0.020 +DRU plan-3 C32 0.020 +DRU plan-3 H10 0.020 +DRU plan-3 H11 0.020 +DRU plan-3 H12 0.020 +DRU plan-3 H9 0.020 +DRU plan-3 N26 0.020 +DRU plan-4 C31 0.020 +DRU plan-4 C32 0.020 +DRU plan-4 C33 0.020 +DRU plan-4 C34 0.020 +DRU plan-4 C35 0.020 +DRU plan-4 C36 0.020 +DRU plan-4 H13 0.020 +DRU plan-4 H14 0.020 +DRU plan-4 H15 0.020 +DRU plan-4 H16 0.020 +DRU plan-4 N37 0.020 +DRU plan-5 CD2 0.020 +DRU plan-5 CE1 0.020 +DRU plan-5 CG 0.020 +DRU plan-5 H17 0.020 +DRU plan-5 H18 0.020 +DRU plan-5 H19 0.020 +DRU plan-5 ND1 0.020 +DRU plan-5 NE2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -527,14 +537,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DRU acedrg 289 "dictionary generator" -DRU acedrg_database 12 "data source" -DRU rdkit 2019.09.1 "Chemoinformatics tool" -DRU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DRU servalcat 0.4.62 'optimization tool' +DRU acedrg 311 'dictionary generator' +DRU 'acedrg_database' 12 'data source' +DRU rdkit 2019.09.1 'Chemoinformatics tool' +DRU servalcat 0.4.93 'optimization tool' +DRU metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DTZ.cif b/d/DTZ.cif index ce9c9ce0fe..1b42bb9bf4 100644 --- a/d/DTZ.cif +++ b/d/DTZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DTZ DTZ zinc(II)hydrogensulfide NON-POLYMER 4 2 . data_comp_DTZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,11 +20,11 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DTZ ZN ZN ZN ZN 2.00 26.201 62.155 -24.831 -DTZ S1 S1 S S1 -1 25.075 63.988 -23.909 -DTZ S2 S2 S S1 -1 25.159 61.398 -26.784 -DTZ H1 H1 H HSH1 0 23.866 63.811 -23.997 -DTZ H2 H2 H HSH1 0 23.943 61.452 -26.645 +DTZ ZN ZN ZN ZN 2.00 26.270 62.105 -24.740 +DTZ S1 S1 S S1 -1 24.928 64.018 -24.858 +DTZ S2 S2 S S1 -1 26.482 61.071 -26.829 +DTZ H1 H1 H HSH1 0 23.747 63.691 -24.838 +DTZ H2 H2 H HSH1 0 25.369 60.844 -27.287 loop_ _chem_comp_tree.comp_id @@ -58,8 +57,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DTZ S1 ZN SING n 2.34 0.04 2.34 0.04 -DTZ ZN S2 SING n 2.34 0.04 2.34 0.04 +DTZ S1 ZN SINGLE n 2.34 0.04 2.34 0.04 +DTZ ZN S2 SINGLE n 2.34 0.04 2.34 0.04 DTZ S1 H1 SINGLE n 1.338 0.0100 1.225 0.0200 DTZ S2 H2 SINGLE n 1.338 0.0100 1.225 0.0200 @@ -70,23 +69,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DTZ ZN S1 H1 109.47 5.0 -DTZ ZN S2 H2 109.47 5.0 -DTZ S2 ZN S1 111.609 8.623 +DTZ ZN S1 H1 109.47 5.0 +DTZ ZN S2 H2 109.47 5.0 +DTZ S2 ZN S1 111.61 8.62 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DTZ acedrg 289 "dictionary generator" -DTZ acedrg_database 12 "data source" -DTZ rdkit 2019.09.1 "Chemoinformatics tool" -DTZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DTZ servalcat 0.4.62 'optimization tool' +DTZ acedrg 311 'dictionary generator' +DTZ 'acedrg_database' 12 'data source' +DTZ rdkit 2019.09.1 'Chemoinformatics tool' +DTZ servalcat 0.4.93 'optimization tool' +DTZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DVG.cif b/d/DVG.cif index 41d3d3bbbe..dd6ad0ef9b 100644 --- a/d/DVG.cif +++ b/d/DVG.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DVG DVG "Divanadate Glycerol ester" NON-POLYMER 21 11 . data_comp_DVG - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DVG V02 V02 V V 6.00 9.258 -2.177 9.814 -DVG V06 V06 V V 5.00 8.480 -2.174 7.506 -DVG O3 O3 O OC -1 9.735 -3.854 10.646 -DVG C3 C3 C CH2 0 8.700 -4.772 10.326 -DVG C2 C2 C CH1 0 8.231 -4.523 8.914 -DVG O2 O2 O OC -1 8.034 -3.136 8.756 -DVG C1 C1 C CH2 0 6.945 -5.240 8.518 -DVG O1 O1 O OH1 0 5.793 -4.787 9.217 -DVG O01 O01 O O -1 8.342 -1.443 10.915 -DVG O03 O03 O O -1 11.046 -1.558 10.194 -DVG O07 O07 O O -1 6.915 -1.969 7.140 -DVG O08 O08 O O -1 9.389 -3.051 6.486 -DVG O09 O09 O O -2 9.236 -1.004 8.347 -DVG H32 H32 H H 0 7.967 -4.626 10.960 -DVG H31 H31 H H 0 9.056 -5.679 10.407 -DVG H2 H2 H H 0 8.938 -4.815 8.309 -DVG H12 H12 H H 0 7.065 -6.198 8.673 -DVG H11 H11 H H 0 6.821 -5.092 7.561 -DVG HO1 HO1 H H 0 5.121 -5.225 8.948 -DVG H011 H011 H H 0 7.506 -1.554 10.716 -DVG H1 H1 H H 0 11.007 -0.839 10.676 -DVG H3 H3 H H 0 6.545 -1.455 7.730 -DVG H4 H4 H H 0 8.876 -3.543 5.991 +DVG V02 V02 V V 6.00 8.863 -2.321 10.068 +DVG V06 V06 V V 5.00 8.663 -2.476 7.484 +DVG O3 O3 O OC -1 8.546 -3.784 11.198 +DVG C3 C3 C CH2 0 8.852 -4.846 10.308 +DVG C2 C2 C CH1 0 8.192 -4.623 8.959 +DVG O2 O2 O OC -1 7.938 -3.246 8.758 +DVG C1 C1 C CH2 0 6.873 -5.361 8.738 +DVG O1 O1 O OH1 0 5.819 -4.922 9.584 +DVG O01 O01 O O -1 7.847 -1.168 10.548 +DVG O03 O03 O O -1 10.503 -1.967 11.022 +DVG O07 O07 O O -1 7.750 -1.136 7.515 +DVG O08 O08 O O -1 7.739 -3.120 6.312 +DVG O09 O09 O O -2 9.645 -1.691 8.524 +DVG H32 H32 H H 0 8.542 -5.683 10.712 +DVG H31 H31 H H 0 9.824 -4.868 10.202 +DVG H2 H2 H H 0 8.819 -4.908 8.266 +DVG H12 H12 H H 0 7.029 -6.315 8.878 +DVG H11 H11 H H 0 6.621 -5.219 7.806 +DVG HO1 HO1 H H 0 5.124 -5.371 9.408 +DVG H011 H011 H H 0 7.033 -1.418 10.394 +DVG H1 H1 H H 0 10.318 -1.643 11.803 +DVG H3 H3 H H 0 6.980 -1.248 7.896 +DVG H4 H4 H H 0 6.901 -3.176 6.527 loop_ _chem_comp_acedrg.comp_id @@ -81,15 +80,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DVG O3 V02 SING n 1.93 0.06 1.93 0.06 -DVG O2 V02 SING n 1.93 0.06 1.93 0.06 -DVG O2 V06 SING n 1.62 0.02 1.62 0.02 -DVG O01 V02 SING n 1.61 0.03 1.61 0.03 -DVG V02 O03 SING n 1.93 0.06 1.93 0.06 -DVG V02 O09 SING n 1.93 0.06 1.93 0.06 -DVG V06 O07 SING n 1.62 0.02 1.62 0.02 -DVG V06 O08 SING n 1.62 0.02 1.62 0.02 -DVG V06 O09 SING n 1.62 0.02 1.62 0.02 +DVG O3 V02 SINGLE n 1.93 0.06 1.93 0.06 +DVG O2 V02 SINGLE n 1.93 0.06 1.93 0.06 +DVG O2 V06 SINGLE n 1.61 0.03 1.61 0.03 +DVG O01 V02 SINGLE n 1.61 0.03 1.61 0.03 +DVG V02 O03 SINGLE n 1.93 0.06 1.93 0.06 +DVG V02 O09 SINGLE n 1.93 0.06 1.93 0.06 +DVG V06 O07 SINGLE n 1.61 0.03 1.61 0.03 +DVG V06 O08 SINGLE n 1.61 0.03 1.61 0.03 +DVG V06 O09 SINGLE n 1.61 0.03 1.61 0.03 DVG O3 C3 SINGLE n 1.421 0.0200 1.421 0.0200 DVG C3 C2 SINGLE n 1.503 0.0200 1.503 0.0200 DVG C2 O2 SINGLE n 1.404 0.0200 1.404 0.0200 @@ -115,8 +114,10 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd DVG V02 O3 C3 109.47 5.0 DVG V02 O2 C2 109.47 5.0 +DVG V02 O2 V06 109.47 5.0 DVG V02 O01 H011 109.47 5.0 DVG V02 O03 H1 109.47 5.0 +DVG V02 O09 V06 109.47 5.0 DVG V06 O2 C2 109.47 5.0 DVG V06 O07 H3 109.47 5.0 DVG V06 O08 H4 109.47 5.0 @@ -139,22 +140,22 @@ DVG O1 C1 H12 109.147 1.50 DVG O1 C1 H11 109.147 1.50 DVG H12 C1 H11 108.342 2.03 DVG C1 O1 HO1 108.800 3.00 -DVG O2 V02 O09 86.689 2.948 -DVG O2 V02 O3 86.689 2.948 -DVG O2 V02 O01 103.806 3.108 -DVG O2 V02 O03 152.131 5.655 -DVG O09 V02 O3 152.131 5.655 -DVG O09 V02 O01 103.806 3.108 -DVG O09 V02 O03 86.689 2.948 -DVG O3 V02 O01 103.806 3.108 -DVG O3 V02 O03 86.689 2.948 -DVG O01 V02 O03 103.806 3.108 +DVG O2 V02 O09 86.69 2.95 +DVG O2 V02 O3 86.69 2.95 +DVG O2 V02 O01 103.81 3.11 +DVG O2 V02 O03 152.13 5.66 +DVG O09 V02 O3 152.13 5.66 +DVG O09 V02 O01 103.81 3.11 +DVG O09 V02 O03 86.69 2.95 +DVG O3 V02 O01 103.81 3.11 +DVG O3 V02 O03 86.69 2.95 +DVG O01 V02 O03 103.81 3.11 DVG O2 V06 O07 90.0 5.0 DVG O2 V06 O08 90.0 5.0 DVG O2 V06 O09 90.0 5.0 -DVG O07 V06 O08 120.001 5.0 -DVG O07 V06 O09 119.999 5.0 -DVG O08 V06 O09 120.001 5.0 +DVG O07 V06 O08 90.0 5.0 +DVG O07 V06 O09 90.0 5.0 +DVG O08 V06 O09 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -166,9 +167,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DVG sp3_sp3_1 O2 C2 C3 O3 180.000 10.0 3 -DVG sp3_sp3_10 O1 C1 C2 C3 180.000 10.0 3 -DVG sp3_sp3_19 C2 C1 O1 HO1 180.000 10.0 3 +DVG sp3_sp3_1 O2 C2 C3 O3 180.000 10.0 3 +DVG sp3_sp3_2 O1 C1 C2 C3 180.000 10.0 3 +DVG sp3_sp3_3 C2 C1 O1 HO1 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -185,14 +186,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DVG acedrg 289 "dictionary generator" -DVG acedrg_database 12 "data source" -DVG rdkit 2019.09.1 "Chemoinformatics tool" -DVG servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DVG servalcat 0.4.62 'optimization tool' +DVG acedrg 311 'dictionary generator' +DVG 'acedrg_database' 12 'data source' +DVG rdkit 2019.09.1 'Chemoinformatics tool' +DVG servalcat 0.4.93 'optimization tool' +DVG metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DVT.cif b/d/DVT.cif index b799e4809c..b5498b6da4 100644 --- a/d/DVT.cif +++ b/d/DVT.cif @@ -13,50 +13,51 @@ data_comp_DVT loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DVT O28 O O -2.00 19.458 94.074 15.870 -DVT V10 V V 0.00 20.021 95.280 14.945 -DVT O18 O O -2.00 18.525 95.525 14.387 -DVT O15 O O -2.00 19.895 96.349 16.156 -DVT V1 V V 0.00 20.519 97.566 15.290 -DVT O5 O O -2.00 20.264 98.638 16.478 -DVT O27 O O -2.00 21.649 94.863 15.509 -DVT V9 V V 0.00 22.132 96.086 14.561 -DVT O2 O O -2.00 20.661 96.349 13.910 -DVT O4 O O -2.00 22.012 97.172 15.759 -DVT O8 O O -2.00 22.847 97.165 13.587 -DVT O26 O O -2.00 23.805 95.666 15.478 -DVT O24 O O -2.00 22.486 94.894 13.171 -DVT V7 V V 0.00 23.105 96.148 12.343 -DVT O11 O O -2.00 23.780 97.536 11.288 -DVT O25 O O -2.00 24.982 95.718 12.745 -DVT O21 O O -2.00 23.252 95.196 11.037 -DVT V6 V V 0.00 21.815 95.521 10.367 -DVT O19 O O -2.00 20.312 95.893 9.890 -DVT O22 O O -2.00 22.091 94.469 9.166 -DVT O6 O O -2.00 22.451 96.782 9.574 -DVT V8 V V 0.00 20.957 95.243 12.753 -DVT O20 O O -2.00 21.090 94.208 11.510 -DVT O23 O O -2.00 20.338 93.997 13.585 -DVT O16 O O -2.00 21.671 96.586 11.724 -DVT V5 V V 0.00 22.253 97.804 10.819 -DVT O14 O O -2.00 22.979 99.338 9.879 -DVT O7 O O -2.00 21.991 98.714 12.137 -DVT V2 V V 0.00 21.354 97.582 13.107 -DVT O1 O O -2.00 21.135 98.675 14.284 -DVT O17 O O -2.00 19.246 95.652 11.960 -DVT V4 V V 0.00 19.896 96.877 11.109 -DVT O13 O O -2.00 20.523 98.304 10.072 -DVT O12 O O -2.00 18.492 97.138 10.343 -DVT O9 O O -2.00 19.639 97.998 12.259 -DVT V3 V V 0.00 19.131 96.729 13.489 -DVT O3 O O -2.00 18.892 97.861 14.625 -DVT O10 O O -2.00 17.558 96.967 13.182 +DVT O28 O28 O O -2.00 19.458 94.074 15.870 +DVT V10 V10 V V 0.00 20.020 95.280 14.945 +DVT O18 O18 O O -2.00 18.525 95.525 14.387 +DVT O15 O15 O O -2.00 19.895 96.349 16.156 +DVT V1 V1 V V 0.00 20.519 97.566 15.290 +DVT O5 O5 O O -2.00 20.264 98.638 16.478 +DVT O27 O27 O O -2.00 21.649 94.863 15.509 +DVT V9 V9 V V 0.00 22.132 96.086 14.561 +DVT O2 O2 O O -2.00 20.661 96.349 13.910 +DVT O4 O4 O O -2.00 22.012 97.172 15.759 +DVT O8 O8 O O -2.00 22.847 97.165 13.587 +DVT O26 O26 O O -2.00 23.805 95.666 15.478 +DVT O24 O24 O O -2.00 22.486 94.894 13.171 +DVT V7 V7 V V 0.00 23.105 96.148 12.343 +DVT O11 O11 O O -2.00 23.780 97.536 11.288 +DVT O25 O25 O O -2.00 24.982 95.718 12.745 +DVT O21 O21 O O -2.00 23.252 95.196 11.037 +DVT V6 V6 V V 0.00 21.815 95.521 10.367 +DVT O19 O19 O O -2.00 20.312 95.893 9.890 +DVT O22 O22 O O -2.00 22.091 94.469 9.166 +DVT O6 O6 O O -2.00 22.451 96.782 9.574 +DVT V8 V8 V V 0.00 20.957 95.243 12.753 +DVT O20 O20 O O -2.00 21.089 94.208 11.510 +DVT O23 O23 O O -2.00 20.338 93.997 13.585 +DVT O16 O16 O O -2.00 21.671 96.586 11.724 +DVT V5 V5 V V 0.00 22.253 97.804 10.819 +DVT O14 O14 O O -2.00 22.979 99.338 9.879 +DVT O7 O7 O O -2.00 21.991 98.714 12.137 +DVT V2 V2 V V 0.00 21.354 97.582 13.107 +DVT O1 O1 O O -2.00 21.135 98.675 14.284 +DVT O17 O17 O O -2.00 19.246 95.652 11.960 +DVT V4 V4 V V 0.00 19.896 96.877 11.109 +DVT O13 O13 O O -2.00 20.523 98.304 10.072 +DVT O12 O12 O O -2.00 18.492 97.138 10.343 +DVT O9 O9 O O -2.00 19.639 97.998 12.259 +DVT V3 V3 V V 0.00 19.131 96.729 13.489 +DVT O3 O3 O O -2.00 18.892 97.861 14.625 +DVT O10 O10 O O -2.00 17.558 96.967 13.182 loop_ _chem_comp_bond.comp_id @@ -133,11 +134,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DVT acedrg 302 'dictionary generator' +DVT acedrg 311 'dictionary generator' DVT 'acedrg_database' 12 'data source' DVT rdkit 2019.09.1 'Chemoinformatics tool' -DVT servalcat 0.4.92 'optimization tool' -DVT metalCoord 0.1.51 'metal coordination analysis' +DVT metalCoord 0.1.63 'metal coordination analysis' +DVT servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -146,153 +147,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DVT O15 V1 O5 89.646 7.986 -DVT O15 V1 O4 89.646 7.986 -DVT O15 V1 O2 89.646 7.986 -DVT O15 V1 O1 167.611 8.927 -DVT O15 V1 O3 89.646 7.986 -DVT O5 V1 O4 89.646 7.986 -DVT O5 V1 O2 168.529 10.065 -DVT O5 V1 O1 89.646 7.986 -DVT O5 V1 O3 89.646 7.986 -DVT O4 V1 O2 89.646 7.986 -DVT O4 V1 O1 89.646 7.986 -DVT O4 V1 O3 168.529 10.065 -DVT O2 V1 O1 89.646 7.986 -DVT O2 V1 O3 89.646 7.986 -DVT O1 V1 O3 89.646 7.986 -DVT O28 V10 O18 89.646 7.986 -DVT O28 V10 O15 89.646 7.986 -DVT O28 V10 O27 89.646 7.986 -DVT O28 V10 O2 167.611 8.927 -DVT O28 V10 O23 89.646 7.986 -DVT O18 V10 O15 89.646 7.986 -DVT O18 V10 O27 168.529 10.065 -DVT O18 V10 O2 89.646 7.986 -DVT O18 V10 O23 89.646 7.986 -DVT O15 V10 O27 89.646 7.986 -DVT O15 V10 O2 89.646 7.986 -DVT O15 V10 O23 168.529 10.065 -DVT O27 V10 O2 89.646 7.986 -DVT O27 V10 O23 89.646 7.986 -DVT O2 V10 O23 89.646 7.986 -DVT O2 V2 O8 89.646 7.986 -DVT O2 V2 O7 167.611 8.927 -DVT O2 V2 O1 89.646 7.986 -DVT O2 V2 O9 89.646 7.986 -DVT O2 V2 O16 89.646 7.986 -DVT O8 V2 O7 89.646 7.986 -DVT O8 V2 O1 89.646 7.986 -DVT O8 V2 O9 168.529 10.065 -DVT O8 V2 O16 89.646 7.986 -DVT O7 V2 O1 89.646 7.986 -DVT O7 V2 O9 89.646 7.986 -DVT O7 V2 O16 89.646 7.986 -DVT O1 V2 O9 89.646 7.986 -DVT O1 V2 O16 168.529 10.065 -DVT O9 V2 O16 89.646 7.986 -DVT O10 V3 O18 89.646 7.986 -DVT O10 V3 O2 167.611 8.927 -DVT O10 V3 O9 89.646 7.986 -DVT O10 V3 O3 89.646 7.986 -DVT O10 V3 O17 89.646 7.986 -DVT O18 V3 O2 89.646 7.986 -DVT O18 V3 O9 168.529 10.065 -DVT O18 V3 O3 89.646 7.986 -DVT O18 V3 O17 89.646 7.986 -DVT O2 V3 O9 89.646 7.986 -DVT O2 V3 O3 89.646 7.986 -DVT O2 V3 O17 89.646 7.986 -DVT O9 V3 O3 89.646 7.986 -DVT O9 V3 O17 89.646 7.986 -DVT O3 V3 O17 168.529 10.065 -DVT O9 V4 O12 89.646 7.986 -DVT O9 V4 O19 167.611 8.927 -DVT O9 V4 O16 89.646 7.986 -DVT O9 V4 O17 89.646 7.986 -DVT O9 V4 O13 89.646 7.986 -DVT O12 V4 O19 89.646 7.986 -DVT O12 V4 O16 168.529 10.065 -DVT O12 V4 O17 89.646 7.986 -DVT O12 V4 O13 89.646 7.986 -DVT O19 V4 O16 89.646 7.986 -DVT O19 V4 O17 89.646 7.986 -DVT O19 V4 O13 89.646 7.986 -DVT O16 V4 O17 89.646 7.986 -DVT O16 V4 O13 89.646 7.986 -DVT O17 V4 O13 168.529 10.065 -DVT O7 V5 O11 89.646 7.986 -DVT O7 V5 O6 167.611 8.927 -DVT O7 V5 O16 89.646 7.986 -DVT O7 V5 O13 89.646 7.986 -DVT O7 V5 O14 89.646 7.986 -DVT O11 V5 O6 89.646 7.986 -DVT O11 V5 O16 89.646 7.986 -DVT O11 V5 O13 168.529 10.065 -DVT O11 V5 O14 89.646 7.986 -DVT O6 V5 O16 89.646 7.986 -DVT O6 V5 O13 89.646 7.986 -DVT O6 V5 O14 89.646 7.986 -DVT O16 V5 O13 89.646 7.986 -DVT O16 V5 O14 168.529 10.065 -DVT O13 V5 O14 89.646 7.986 -DVT O21 V6 O19 167.611 8.927 -DVT O21 V6 O22 89.646 7.986 -DVT O21 V6 O6 89.646 7.986 -DVT O21 V6 O20 89.646 7.986 -DVT O21 V6 O16 89.646 7.986 -DVT O19 V6 O22 89.646 7.986 -DVT O19 V6 O6 89.646 7.986 -DVT O19 V6 O20 89.646 7.986 -DVT O19 V6 O16 89.646 7.986 -DVT O22 V6 O6 89.646 7.986 -DVT O22 V6 O20 89.646 7.986 -DVT O22 V6 O16 168.529 10.065 -DVT O6 V6 O20 168.529 10.065 -DVT O6 V6 O16 89.646 7.986 -DVT O20 V6 O16 89.646 7.986 -DVT O8 V7 O24 89.646 7.986 -DVT O8 V7 O11 89.646 7.986 -DVT O8 V7 O21 167.611 8.927 -DVT O8 V7 O16 89.646 7.986 -DVT O8 V7 O25 89.646 7.986 -DVT O24 V7 O11 168.529 10.065 -DVT O24 V7 O21 89.646 7.986 -DVT O24 V7 O16 89.646 7.986 -DVT O24 V7 O25 89.646 7.986 -DVT O11 V7 O21 89.646 7.986 -DVT O11 V7 O16 89.646 7.986 -DVT O11 V7 O25 89.646 7.986 -DVT O21 V7 O16 89.646 7.986 -DVT O21 V7 O25 89.646 7.986 -DVT O16 V7 O25 168.529 10.065 -DVT O2 V8 O23 89.646 7.986 -DVT O2 V8 O24 89.646 7.986 -DVT O2 V8 O20 167.611 8.927 -DVT O2 V8 O16 89.646 7.986 -DVT O2 V8 O17 89.646 7.986 -DVT O23 V8 O24 89.646 7.986 -DVT O23 V8 O20 89.646 7.986 -DVT O23 V8 O16 168.529 10.065 -DVT O23 V8 O17 89.646 7.986 -DVT O24 V8 O20 89.646 7.986 -DVT O24 V8 O16 89.646 7.986 -DVT O24 V8 O17 168.529 10.065 -DVT O20 V8 O16 89.646 7.986 -DVT O20 V8 O17 89.646 7.986 -DVT O16 V8 O17 89.646 7.986 -DVT O27 V9 O4 89.646 7.986 -DVT O27 V9 O2 89.646 7.986 -DVT O27 V9 O8 167.611 8.927 -DVT O27 V9 O26 89.646 7.986 -DVT O27 V9 O24 89.646 7.986 -DVT O4 V9 O2 89.646 7.986 -DVT O4 V9 O8 89.646 7.986 -DVT O4 V9 O26 89.646 7.986 -DVT O4 V9 O24 168.529 10.065 -DVT O2 V9 O8 89.646 7.986 -DVT O2 V9 O26 168.529 10.065 -DVT O2 V9 O24 89.646 7.986 -DVT O8 V9 O26 89.646 7.986 -DVT O8 V9 O24 89.646 7.986 -DVT O26 V9 O24 89.646 7.986 +DVT O15 V1 O5 89.65 7.99 +DVT O15 V1 O4 89.65 7.99 +DVT O15 V1 O2 89.65 7.99 +DVT O15 V1 O1 167.61 8.93 +DVT O15 V1 O3 89.65 7.99 +DVT O5 V1 O4 89.65 7.99 +DVT O5 V1 O2 168.53 10.06 +DVT O5 V1 O1 89.65 7.99 +DVT O5 V1 O3 89.65 7.99 +DVT O4 V1 O2 89.65 7.99 +DVT O4 V1 O1 89.65 7.99 +DVT O4 V1 O3 168.53 10.06 +DVT O2 V1 O1 89.65 7.99 +DVT O2 V1 O3 89.65 7.99 +DVT O1 V1 O3 89.65 7.99 +DVT O28 V10 O18 89.65 7.99 +DVT O28 V10 O15 89.65 7.99 +DVT O28 V10 O27 89.65 7.99 +DVT O28 V10 O2 167.61 8.93 +DVT O28 V10 O23 89.65 7.99 +DVT O18 V10 O15 89.65 7.99 +DVT O18 V10 O27 168.53 10.06 +DVT O18 V10 O2 89.65 7.99 +DVT O18 V10 O23 89.65 7.99 +DVT O15 V10 O27 89.65 7.99 +DVT O15 V10 O2 89.65 7.99 +DVT O15 V10 O23 168.53 10.06 +DVT O27 V10 O2 89.65 7.99 +DVT O27 V10 O23 89.65 7.99 +DVT O2 V10 O23 89.65 7.99 +DVT O2 V2 O8 89.65 7.99 +DVT O2 V2 O7 167.61 8.93 +DVT O2 V2 O1 89.65 7.99 +DVT O2 V2 O9 89.65 7.99 +DVT O2 V2 O16 89.65 7.99 +DVT O8 V2 O7 89.65 7.99 +DVT O8 V2 O1 89.65 7.99 +DVT O8 V2 O9 168.53 10.06 +DVT O8 V2 O16 89.65 7.99 +DVT O7 V2 O1 89.65 7.99 +DVT O7 V2 O9 89.65 7.99 +DVT O7 V2 O16 89.65 7.99 +DVT O1 V2 O9 89.65 7.99 +DVT O1 V2 O16 168.53 10.06 +DVT O9 V2 O16 89.65 7.99 +DVT O10 V3 O18 89.65 7.99 +DVT O10 V3 O2 167.61 8.93 +DVT O10 V3 O9 89.65 7.99 +DVT O10 V3 O3 89.65 7.99 +DVT O10 V3 O17 89.65 7.99 +DVT O18 V3 O2 89.65 7.99 +DVT O18 V3 O9 168.53 10.06 +DVT O18 V3 O3 89.65 7.99 +DVT O18 V3 O17 89.65 7.99 +DVT O2 V3 O9 89.65 7.99 +DVT O2 V3 O3 89.65 7.99 +DVT O2 V3 O17 89.65 7.99 +DVT O9 V3 O3 89.65 7.99 +DVT O9 V3 O17 89.65 7.99 +DVT O3 V3 O17 168.53 10.06 +DVT O9 V4 O12 89.65 7.99 +DVT O9 V4 O19 167.61 8.93 +DVT O9 V4 O16 89.65 7.99 +DVT O9 V4 O17 89.65 7.99 +DVT O9 V4 O13 89.65 7.99 +DVT O12 V4 O19 89.65 7.99 +DVT O12 V4 O16 168.53 10.06 +DVT O12 V4 O17 89.65 7.99 +DVT O12 V4 O13 89.65 7.99 +DVT O19 V4 O16 89.65 7.99 +DVT O19 V4 O17 89.65 7.99 +DVT O19 V4 O13 89.65 7.99 +DVT O16 V4 O17 89.65 7.99 +DVT O16 V4 O13 89.65 7.99 +DVT O17 V4 O13 168.53 10.06 +DVT O7 V5 O11 89.65 7.99 +DVT O7 V5 O6 167.61 8.93 +DVT O7 V5 O16 89.65 7.99 +DVT O7 V5 O13 89.65 7.99 +DVT O7 V5 O14 89.65 7.99 +DVT O11 V5 O6 89.65 7.99 +DVT O11 V5 O16 89.65 7.99 +DVT O11 V5 O13 168.53 10.06 +DVT O11 V5 O14 89.65 7.99 +DVT O6 V5 O16 89.65 7.99 +DVT O6 V5 O13 89.65 7.99 +DVT O6 V5 O14 89.65 7.99 +DVT O16 V5 O13 89.65 7.99 +DVT O16 V5 O14 168.53 10.06 +DVT O13 V5 O14 89.65 7.99 +DVT O21 V6 O19 167.61 8.93 +DVT O21 V6 O22 89.65 7.99 +DVT O21 V6 O6 89.65 7.99 +DVT O21 V6 O20 89.65 7.99 +DVT O21 V6 O16 89.65 7.99 +DVT O19 V6 O22 89.65 7.99 +DVT O19 V6 O6 89.65 7.99 +DVT O19 V6 O20 89.65 7.99 +DVT O19 V6 O16 89.65 7.99 +DVT O22 V6 O6 89.65 7.99 +DVT O22 V6 O20 89.65 7.99 +DVT O22 V6 O16 168.53 10.06 +DVT O6 V6 O20 168.53 10.06 +DVT O6 V6 O16 89.65 7.99 +DVT O20 V6 O16 89.65 7.99 +DVT O8 V7 O24 89.65 7.99 +DVT O8 V7 O11 89.65 7.99 +DVT O8 V7 O21 167.61 8.93 +DVT O8 V7 O16 89.65 7.99 +DVT O8 V7 O25 89.65 7.99 +DVT O24 V7 O11 168.53 10.06 +DVT O24 V7 O21 89.65 7.99 +DVT O24 V7 O16 89.65 7.99 +DVT O24 V7 O25 89.65 7.99 +DVT O11 V7 O21 89.65 7.99 +DVT O11 V7 O16 89.65 7.99 +DVT O11 V7 O25 89.65 7.99 +DVT O21 V7 O16 89.65 7.99 +DVT O21 V7 O25 89.65 7.99 +DVT O16 V7 O25 168.53 10.06 +DVT O2 V8 O23 89.65 7.99 +DVT O2 V8 O24 89.65 7.99 +DVT O2 V8 O20 167.61 8.93 +DVT O2 V8 O16 89.65 7.99 +DVT O2 V8 O17 89.65 7.99 +DVT O23 V8 O24 89.65 7.99 +DVT O23 V8 O20 89.65 7.99 +DVT O23 V8 O16 168.53 10.06 +DVT O23 V8 O17 89.65 7.99 +DVT O24 V8 O20 89.65 7.99 +DVT O24 V8 O16 89.65 7.99 +DVT O24 V8 O17 168.53 10.06 +DVT O20 V8 O16 89.65 7.99 +DVT O20 V8 O17 89.65 7.99 +DVT O16 V8 O17 89.65 7.99 +DVT O27 V9 O4 89.65 7.99 +DVT O27 V9 O2 89.65 7.99 +DVT O27 V9 O8 167.61 8.93 +DVT O27 V9 O26 89.65 7.99 +DVT O27 V9 O24 89.65 7.99 +DVT O4 V9 O2 89.65 7.99 +DVT O4 V9 O8 89.65 7.99 +DVT O4 V9 O26 89.65 7.99 +DVT O4 V9 O24 168.53 10.06 +DVT O2 V9 O8 89.65 7.99 +DVT O2 V9 O26 168.53 10.06 +DVT O2 V9 O24 89.65 7.99 +DVT O8 V9 O26 89.65 7.99 +DVT O8 V9 O24 89.65 7.99 +DVT O26 V9 O24 89.65 7.99 diff --git a/d/DW1.cif b/d/DW1.cif index 353b2651cb..845ba996e6 100644 --- a/d/DW1.cif +++ b/d/DW1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DW1 DW1 "Ruthenium pyridocarbazole" NON-POLYMER 43 30 . data_comp_DW1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,50 +20,50 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DW1 RU RU RU RU 4.00 13.012 15.992 42.087 -DW1 O11 O11 O O 0 12.623 12.596 42.417 -DW1 C10 C10 C C -2 12.783 13.994 42.281 -DW1 C12 C12 C CR15 0 12.110 16.538 40.187 -DW1 C13 C13 C CR15 -1 13.328 15.863 39.943 -DW1 C14 C14 C CR15 0 14.374 16.634 40.496 -DW1 C16 C16 C CR15 0 13.803 17.783 41.081 -DW1 C17 C17 C CR15 0 12.407 17.716 40.900 -DW1 N20 N20 N NRD6 -1 14.449 15.979 43.646 -DW1 C6 C6 C CR16 0 15.763 15.835 43.726 -DW1 C5 C5 C CR16 0 16.469 15.806 44.937 -DW1 C4 C4 C CR16 0 15.763 15.935 46.104 -DW1 N18 N18 N NRD5 0 11.533 16.304 43.573 -DW1 C22 C22 C CR56 0 10.213 16.469 43.942 -DW1 C27 C27 C CR56 0 10.136 16.536 45.349 -DW1 C26 C26 C CR16 0 8.908 16.701 45.969 -DW1 C25 C25 C CR6 0 7.766 16.796 45.183 -DW1 C24 C24 C CR16 0 7.851 16.728 43.792 -DW1 C23 C23 C CR16 0 9.072 16.564 43.153 -DW1 O15 O15 O OH1 0 6.584 16.957 45.853 -DW1 C28 C28 C CR56 0 11.521 16.402 45.864 -DW1 C21 C21 C CR56 0 12.323 16.263 44.706 -DW1 C7 C7 C CR66 0 13.731 16.108 44.799 -DW1 C3 C3 C CR66 0 14.362 16.091 46.067 -DW1 C29 C29 C CR56 0 12.150 16.384 47.133 -DW1 C2 C2 C CR56 0 13.542 16.232 47.236 -DW1 C30 C30 C CR5 0 11.618 16.503 48.525 -DW1 O8 O8 O O 0 10.467 16.648 48.897 -DW1 N19 N19 N NR15 0 12.699 16.417 49.378 -DW1 C1 C1 C CR5 0 13.887 16.254 48.685 -DW1 O9 O9 O O 0 14.979 16.153 49.218 -DW1 H12 H12 H H 0 11.253 16.245 39.932 -DW1 H13 H13 H H 0 13.425 15.046 39.487 -DW1 H14 H14 H H 0 15.290 16.421 40.474 -DW1 H16 H16 H H 0 14.271 18.468 41.526 -DW1 H17 H17 H H 0 11.782 18.357 41.191 -DW1 H6 H6 H H 0 16.250 15.746 42.925 -DW1 H5 H5 H H 0 17.405 15.701 44.946 -DW1 H4 H4 H H 0 16.208 15.919 46.932 -DW1 H26 H26 H H 0 8.848 16.747 46.912 -DW1 H24 H24 H H 0 7.065 16.795 43.276 -DW1 H23 H23 H H 0 9.123 16.519 42.216 -DW1 HO15 HO15 H H 0 5.930 17.008 45.298 -DW1 HN19 HN19 H H 0 12.641 16.460 50.256 +DW1 RU RU RU RU 4.00 12.965 16.023 41.968 +DW1 O11 O11 O O 0 12.602 12.975 41.992 +DW1 C10 C10 C C -2 12.746 14.186 41.983 +DW1 C12 C12 C CR15 0 12.020 16.798 40.170 +DW1 C13 C13 C CR15 -1 13.216 16.139 39.806 +DW1 C14 C14 C CR15 0 14.291 16.818 40.420 +DW1 C16 C16 C CR15 0 13.759 17.892 41.159 +DW1 C17 C17 C CR15 0 12.360 17.878 41.008 +DW1 N20 N20 N NRD6 -1 14.427 15.937 43.743 +DW1 C6 C6 C CR16 0 15.747 15.789 43.766 +DW1 C5 C5 C CR16 0 16.450 15.764 44.982 +DW1 C4 C4 C CR16 0 15.771 15.893 46.178 +DW1 N18 N18 N NRD5 1 11.646 16.247 43.678 +DW1 C22 C22 C CR56 0 10.309 16.412 43.995 +DW1 C27 C27 C CR56 0 10.183 16.489 45.405 +DW1 C26 C26 C CR16 0 8.935 16.655 45.983 +DW1 C25 C25 C CR6 0 7.821 16.744 45.157 +DW1 C24 C24 C CR16 0 7.952 16.667 43.769 +DW1 C23 C23 C CR16 0 9.194 16.501 43.170 +DW1 O15 O15 O OH1 0 6.617 16.907 45.786 +DW1 C28 C28 C CR56 0 11.549 16.360 45.970 +DW1 C21 C21 C CR56 0 12.367 16.217 44.837 +DW1 C7 C7 C CR66 0 13.736 16.067 44.924 +DW1 C3 C3 C CR66 0 14.374 16.051 46.179 +DW1 C29 C29 C CR56 0 12.171 16.346 47.243 +DW1 C2 C2 C CR56 0 13.557 16.194 47.345 +DW1 C30 C30 C CR5 0 11.635 16.468 48.631 +DW1 O8 O8 O O 0 10.482 16.614 48.997 +DW1 N19 N19 N NR15 0 12.717 16.384 49.486 +DW1 C1 C1 C CR5 0 13.905 16.219 48.791 +DW1 O9 O9 O O 0 14.998 16.120 49.322 +DW1 H12 H12 H H 0 11.150 16.557 39.903 +DW1 H13 H13 H H 0 13.284 15.382 39.252 +DW1 H14 H14 H H 0 15.202 16.593 40.347 +DW1 H16 H16 H H 0 14.253 18.510 41.669 +DW1 H17 H17 H H 0 11.756 18.487 41.395 +DW1 H6 H6 H H 0 16.221 15.700 42.958 +DW1 H5 H5 H H 0 17.382 15.659 44.982 +DW1 H4 H4 H H 0 16.241 15.876 46.983 +DW1 H26 H26 H H 0 8.845 16.707 46.923 +DW1 H24 H24 H H 0 7.184 16.730 43.228 +DW1 H23 H23 H H 0 9.275 16.450 42.234 +DW1 HO15 HO15 H H 0 5.982 16.953 45.208 +DW1 HN19 HN19 H H 0 12.659 16.429 50.364 loop_ _chem_comp_tree.comp_id @@ -135,11 +134,11 @@ DW1 C13 C[5a](C[5a]C[5a]H)2(H){2|H<1>} DW1 C14 C[5a](C[5a]C[5a]H)2(H){2|H<1>} DW1 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} DW1 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} -DW1 N20 N[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -DW1 C6 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -DW1 C5 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} -DW1 C4 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} -DW1 N18 N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +DW1 N20 N[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +DW1 C6 C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +DW1 C5 C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +DW1 C4 C[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW1 N18 N[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} DW1 C22 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5,6a]){2|H<1>,3|C<3>} DW1 C27 C[5,6a](C[5,6a]C[6a]N[5])(C[5,6a]C[5,6a]2)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} DW1 C26 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} @@ -147,25 +146,25 @@ DW1 C25 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} DW1 C24 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} DW1 C23 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} DW1 O15 O(C[6a]C[6a]2)(H) -DW1 C28 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]N[5])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} -DW1 C21 C[5,6a](C[6a,6a]C[6a,6a]N[6a])(C[5,6a]C[5,6a]2)(N[5]C[5,6a]){6|C<3>} -DW1 C7 C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[5])(N[6a]C[6a]){2|H<1>,5|C<3>} -DW1 C3 C[6a,6a](C[6a,6a]C[5,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} -DW1 C29 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5,6a]C[5,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} -DW1 C2 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +DW1 C28 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(C[5,6a]C[6,6a]N[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +DW1 C21 C[5,6a](C[6,6a]C[6,6a]N[6])(C[5,6a]C[5,6a]2)(N[5]C[5,6a]){6|C<3>} +DW1 C7 C[6,6a](C[5,6a]C[5,6a]N[5])(C[6,6a]C[5,6a]C[6])(N[6]C[6]){2|H<1>,5|C<3>} +DW1 C3 C[6,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[5,6a]N[6])(C[6]C[6]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +DW1 C29 C[5,6a](C[5,6a]C[6,6a]C[5])(C[5,6a]C[5,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +DW1 C2 C[5,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]C[6])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} DW1 C30 C[5](C[5,6a]C[5,6a]2)(N[5]C[5]H)(O){1|O<1>,3|C<3>} DW1 O8 O(C[5]C[5,6a]N[5]) DW1 N19 N[5](C[5]C[5,6a]O)2(H){2|C<3>} -DW1 C1 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +DW1 C1 C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} DW1 O9 O(C[5]C[5,6a]N[5]) DW1 H12 H(C[5a]C[5a]2) DW1 H13 H(C[5a]C[5a]2) DW1 H14 H(C[5a]C[5a]2) DW1 H16 H(C[5a]C[5a]2) DW1 H17 H(C[5a]C[5a]2) -DW1 H6 H(C[6a]C[6a]N[6a]) -DW1 H5 H(C[6a]C[6a]2) -DW1 H4 H(C[6a]C[6a,6a]C[6a]) +DW1 H6 H(C[6]C[6]N[6]) +DW1 H5 H(C[6]C[6]2) +DW1 H4 H(C[6]C[6,6a]C[6]) DW1 H26 H(C[6a]C[5,6a]C[6a]) DW1 H24 H(C[6a]C[6a]2) DW1 H23 H(C[6a]C[5,6a]C[6a]) @@ -182,27 +181,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DW1 RU C10 SING n 2.02 0.17 2.02 0.17 -DW1 C12 RU SING n 2.18 0.02 2.18 0.02 -DW1 C13 RU SING n 2.17 0.01 2.17 0.01 -DW1 C14 RU SING n 2.19 0.03 2.19 0.03 -DW1 C16 RU SING n 2.22 0.05 2.22 0.05 -DW1 C17 RU SING n 2.17 0.02 2.17 0.02 -DW1 RU N20 SING n 2.09 0.09 2.09 0.09 -DW1 RU N18 SING n 2.09 0.09 2.09 0.09 -DW1 O11 C10 DOUBLE n 1.414 0.0200 1.414 0.0200 +DW1 RU C10 SINGLE n 1.85 0.02 1.85 0.02 +DW1 C12 RU SINGLE n 2.18 0.03 2.18 0.03 +DW1 C13 RU SINGLE n 2.18 0.02 2.18 0.02 +DW1 C14 RU SINGLE n 2.19 0.04 2.19 0.04 +DW1 C16 RU SINGLE n 2.18 0.03 2.18 0.03 +DW1 C17 RU SINGLE n 2.17 0.02 2.17 0.02 +DW1 RU N20 SINGLE n 2.09 0.09 2.09 0.09 +DW1 RU N18 SINGLE n 2.1 0.08 2.1 0.08 +DW1 O11 C10 DOUBLE n 1.220 0.0200 1.220 0.0200 DW1 C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 DW1 C12 C17 DOUBLE y 1.411 0.0182 1.411 0.0182 DW1 C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 DW1 C14 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 DW1 C16 C17 SINGLE y 1.411 0.0182 1.411 0.0182 -DW1 N20 C6 SINGLE y 1.323 0.0200 1.323 0.0200 -DW1 N20 C7 SINGLE y 1.364 0.0134 1.364 0.0134 -DW1 C6 C5 DOUBLE y 1.402 0.0103 1.402 0.0103 -DW1 C5 C4 SINGLE y 1.371 0.0100 1.371 0.0100 -DW1 C4 C3 DOUBLE y 1.410 0.0109 1.410 0.0109 +DW1 N20 C6 SINGLE n 1.320 0.0152 1.320 0.0152 +DW1 N20 C7 SINGLE n 1.368 0.0200 1.368 0.0200 +DW1 C6 C5 DOUBLE n 1.400 0.0114 1.400 0.0114 +DW1 C5 C4 SINGLE n 1.371 0.0146 1.371 0.0146 +DW1 C4 C3 DOUBLE n 1.398 0.0129 1.398 0.0129 DW1 N18 C22 DOUBLE n 1.379 0.0200 1.379 0.0200 -DW1 N18 C21 SINGLE n 1.375 0.0200 1.375 0.0200 +DW1 N18 C21 SINGLE n 1.372 0.0178 1.372 0.0178 DW1 C22 C23 SINGLE y 1.391 0.0100 1.391 0.0100 DW1 C22 C27 SINGLE y 1.421 0.0200 1.421 0.0200 DW1 C27 C26 SINGLE y 1.385 0.0100 1.385 0.0100 @@ -213,12 +212,12 @@ DW1 C25 O15 SINGLE n 1.365 0.0100 1.365 0.0100 DW1 C24 C23 DOUBLE y 1.388 0.0101 1.388 0.0101 DW1 C28 C21 SINGLE y 1.413 0.0200 1.413 0.0200 DW1 C28 C29 SINGLE y 1.405 0.0200 1.405 0.0200 -DW1 C21 C7 DOUBLE y 1.427 0.0200 1.427 0.0200 -DW1 C7 C3 SINGLE y 1.417 0.0100 1.417 0.0100 -DW1 C3 C2 SINGLE y 1.426 0.0181 1.426 0.0181 -DW1 C29 C2 DOUBLE y 1.397 0.0200 1.397 0.0200 +DW1 C21 C7 DOUBLE y 1.403 0.0200 1.403 0.0200 +DW1 C7 C3 SINGLE y 1.409 0.0193 1.409 0.0193 +DW1 C3 C2 SINGLE y 1.427 0.0133 1.427 0.0133 +DW1 C29 C2 DOUBLE y 1.395 0.0121 1.395 0.0121 DW1 C29 C30 SINGLE n 1.493 0.0132 1.493 0.0132 -DW1 C2 C1 SINGLE n 1.486 0.0129 1.486 0.0129 +DW1 C2 C1 SINGLE n 1.486 0.0126 1.486 0.0126 DW1 C30 O8 DOUBLE n 1.219 0.0100 1.219 0.0100 DW1 C30 N19 SINGLE n 1.381 0.0127 1.381 0.0127 DW1 N19 C1 SINGLE n 1.386 0.0106 1.386 0.0106 @@ -228,9 +227,9 @@ DW1 C13 H13 SINGLE n 1.085 0.0150 0.941 0.0156 DW1 C14 H14 SINGLE n 1.085 0.0150 0.941 0.0156 DW1 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 DW1 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 -DW1 C6 H6 SINGLE n 1.085 0.0150 0.942 0.0200 -DW1 C5 H5 SINGLE n 1.085 0.0150 0.941 0.0183 -DW1 C4 H4 SINGLE n 1.085 0.0150 0.941 0.0100 +DW1 C6 H6 SINGLE n 1.085 0.0150 0.941 0.0103 +DW1 C5 H5 SINGLE n 1.085 0.0150 0.938 0.0165 +DW1 C4 H4 SINGLE n 1.085 0.0150 0.933 0.0100 DW1 C26 H26 SINGLE n 1.085 0.0150 0.947 0.0102 DW1 C24 H24 SINGLE n 1.085 0.0150 0.942 0.0152 DW1 C23 H23 SINGLE n 1.085 0.0150 0.940 0.0151 @@ -244,107 +243,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DW1 RU C10 O11 180.00 5.0 -DW1 C13 C12 C17 108.000 1.50 -DW1 C13 C12 H12 126.000 2.30 -DW1 C17 C12 H12 126.000 2.30 -DW1 C12 C13 C14 108.000 1.50 -DW1 C12 C13 H13 126.000 2.30 -DW1 C14 C13 H13 126.000 2.30 -DW1 C13 C14 C16 108.000 1.50 -DW1 C13 C14 H14 126.000 2.30 -DW1 C16 C14 H14 126.000 2.30 -DW1 C14 C16 C17 108.000 1.50 -DW1 C14 C16 H16 126.000 2.30 -DW1 C17 C16 H16 126.000 2.30 -DW1 C12 C17 C16 108.000 1.50 -DW1 C12 C17 H17 126.000 2.30 -DW1 C16 C17 H17 126.000 2.30 -DW1 C6 N20 C7 118.216 1.50 -DW1 N20 C6 C5 123.435 1.50 -DW1 N20 C6 H6 118.254 1.50 -DW1 C5 C6 H6 118.311 1.50 -DW1 C6 C5 C4 118.273 1.50 -DW1 C6 C5 H5 120.769 1.50 -DW1 C4 C5 H5 120.958 1.50 -DW1 C5 C4 C3 120.202 1.50 -DW1 C5 C4 H4 120.378 1.50 -DW1 C3 C4 H4 119.420 1.50 -DW1 C22 N18 C21 106.575 3.00 -DW1 N18 C22 C23 129.654 1.50 -DW1 N18 C22 C27 109.087 3.00 -DW1 C23 C22 C27 121.259 1.50 -DW1 C22 C27 C26 119.837 1.50 -DW1 C22 C27 C28 108.763 3.00 -DW1 C26 C27 C28 131.400 1.50 -DW1 C27 C26 C25 118.869 1.50 -DW1 C27 C26 H26 120.318 1.50 -DW1 C25 C26 H26 120.814 1.50 -DW1 C26 C25 C24 120.908 1.50 -DW1 C26 C25 O15 119.091 3.00 -DW1 C24 C25 O15 120.001 3.00 -DW1 C25 C24 C23 121.033 1.50 -DW1 C25 C24 H24 119.398 1.50 -DW1 C23 C24 H24 119.569 1.50 -DW1 C22 C23 C24 118.095 2.42 -DW1 C22 C23 H23 121.123 1.50 -DW1 C24 C23 H23 120.782 1.50 -DW1 C25 O15 HO15 109.208 1.50 -DW1 C27 C28 C21 107.447 2.25 -DW1 C27 C28 C29 133.598 3.00 -DW1 C21 C28 C29 118.955 3.00 -DW1 N18 C21 C28 108.127 3.00 -DW1 N18 C21 C7 130.837 3.00 -DW1 C28 C21 C7 121.036 3.00 -DW1 N20 C7 C21 119.084 2.63 -DW1 N20 C7 C3 120.963 1.50 -DW1 C21 C7 C3 119.953 1.50 -DW1 C4 C3 C7 118.911 2.14 -DW1 C4 C3 C2 122.764 1.50 -DW1 C7 C3 C2 118.325 1.50 -DW1 C28 C29 C2 120.399 3.00 -DW1 C28 C29 C30 131.794 3.00 -DW1 C2 C29 C30 107.808 2.09 -DW1 C3 C2 C29 121.333 3.00 -DW1 C3 C2 C1 130.859 1.50 -DW1 C29 C2 C1 107.808 2.09 -DW1 C29 C30 O8 128.811 1.50 -DW1 C29 C30 N19 106.664 1.50 -DW1 O8 C30 N19 124.526 1.50 -DW1 C30 N19 C1 111.057 1.50 -DW1 C30 N19 HN19 124.472 3.00 -DW1 C1 N19 HN19 124.472 3.00 -DW1 C2 C1 N19 106.664 1.50 -DW1 C2 C1 O9 128.693 1.50 -DW1 N19 C1 O9 124.643 1.50 -DW1 C12 RU C13 38.168 0.614 -DW1 C12 RU C14 63.629 1.188 -DW1 C12 RU C10 106.542 7.808 -DW1 C12 RU C16 62.926 1.646 -DW1 C12 RU C17 37.762 1.01 -DW1 C12 RU N20 155.421 4.255 -DW1 C12 RU N18 108.176 9.122 -DW1 C13 RU C14 37.834 0.752 -DW1 C13 RU C10 95.066 5.391 -DW1 C13 RU C16 62.777 1.376 -DW1 C13 RU C17 62.95 1.233 -DW1 C13 RU N20 131.173 11.682 -DW1 C13 RU N18 143.441 8.3 -DW1 C14 RU C10 117.29 10.609 -DW1 C14 RU C16 37.621 1.137 -DW1 C14 RU C17 62.821 1.589 -DW1 C14 RU N20 99.946 5.563 -DW1 C14 RU N18 150.734 10.451 -DW1 C10 RU C16 151.259 5.806 -DW1 C10 RU C17 141.758 11.443 -DW1 C10 RU N20 90.674 5.503 -DW1 C10 RU N18 90.674 5.503 -DW1 C16 RU C17 37.096 1.23 -DW1 C16 RU N20 98.504 6.305 -DW1 C16 RU N18 114.954 9.121 -DW1 C17 RU N20 127.093 10.925 -DW1 C17 RU N18 94.902 3.031 -DW1 N20 RU N18 83.369 7.324 +DW1 RU C10 O11 180.00 5.0 +DW1 RU N20 C6 120.8340 5.0 +DW1 RU N20 C7 120.8340 5.0 +DW1 RU N18 C22 126.7125 5.0 +DW1 RU N18 C21 126.7125 5.0 +DW1 C13 C12 C17 108.000 1.50 +DW1 C13 C12 H12 126.000 2.30 +DW1 C17 C12 H12 126.000 2.30 +DW1 C12 C13 C14 108.000 1.50 +DW1 C12 C13 H13 126.000 2.30 +DW1 C14 C13 H13 126.000 2.30 +DW1 C13 C14 C16 108.000 1.50 +DW1 C13 C14 H14 126.000 2.30 +DW1 C16 C14 H14 126.000 2.30 +DW1 C14 C16 C17 108.000 1.50 +DW1 C14 C16 H16 126.000 2.30 +DW1 C17 C16 H16 126.000 2.30 +DW1 C12 C17 C16 108.000 1.50 +DW1 C12 C17 H17 126.000 2.30 +DW1 C16 C17 H17 126.000 2.30 +DW1 C6 N20 C7 118.332 1.84 +DW1 N20 C6 C5 121.549 3.00 +DW1 N20 C6 H6 119.401 1.50 +DW1 C5 C6 H6 119.049 1.50 +DW1 C6 C5 C4 120.288 3.00 +DW1 C6 C5 H5 119.855 1.50 +DW1 C4 C5 H5 119.857 1.50 +DW1 C5 C4 C3 119.386 1.50 +DW1 C5 C4 H4 120.290 1.50 +DW1 C3 C4 H4 120.324 1.50 +DW1 C22 N18 C21 106.575 3.00 +DW1 N18 C22 C23 129.654 1.50 +DW1 N18 C22 C27 109.087 3.00 +DW1 C23 C22 C27 121.259 1.50 +DW1 C22 C27 C26 119.837 1.50 +DW1 C22 C27 C28 108.763 3.00 +DW1 C26 C27 C28 131.400 1.50 +DW1 C27 C26 C25 118.869 1.50 +DW1 C27 C26 H26 120.318 1.50 +DW1 C25 C26 H26 120.814 1.50 +DW1 C26 C25 C24 120.908 1.50 +DW1 C26 C25 O15 119.091 3.00 +DW1 C24 C25 O15 120.001 3.00 +DW1 C25 C24 C23 121.033 1.50 +DW1 C25 C24 H24 119.398 1.50 +DW1 C23 C24 H24 119.569 1.50 +DW1 C22 C23 C24 118.095 2.42 +DW1 C22 C23 H23 121.123 1.50 +DW1 C24 C23 H23 120.782 1.50 +DW1 C25 O15 HO15 109.208 1.50 +DW1 C27 C28 C21 107.447 2.25 +DW1 C27 C28 C29 134.026 3.00 +DW1 C21 C28 C29 118.527 3.00 +DW1 N18 C21 C28 108.127 3.00 +DW1 N18 C21 C7 131.125 3.00 +DW1 C28 C21 C7 120.747 2.65 +DW1 N20 C7 C21 119.384 3.00 +DW1 N20 C7 C3 120.995 1.50 +DW1 C21 C7 C3 119.621 1.89 +DW1 C4 C3 C7 119.450 3.00 +DW1 C4 C3 C2 120.929 3.00 +DW1 C7 C3 C2 119.621 1.89 +DW1 C28 C29 C2 119.970 3.00 +DW1 C28 C29 C30 132.222 3.00 +DW1 C2 C29 C30 107.808 2.09 +DW1 C3 C2 C29 121.514 1.50 +DW1 C3 C2 C1 130.679 1.50 +DW1 C29 C2 C1 107.808 2.09 +DW1 C29 C30 O8 128.811 1.50 +DW1 C29 C30 N19 106.664 1.50 +DW1 O8 C30 N19 124.526 1.50 +DW1 C30 N19 C1 111.057 1.50 +DW1 C30 N19 HN19 124.472 3.00 +DW1 C1 N19 HN19 124.472 3.00 +DW1 C2 C1 N19 106.664 1.50 +DW1 C2 C1 O9 128.845 1.76 +DW1 N19 C1 O9 124.492 1.50 +DW1 C12 RU C13 38.09 0.63 +DW1 C12 RU C14 63.49 1.22 +DW1 C12 RU C10 106.13 8.75 +DW1 C12 RU C16 62.8 1.6 +DW1 C12 RU C17 37.73 0.94 +DW1 C12 RU N20 153.71 5.59 +DW1 C12 RU N18 109.65 11.28 +DW1 C13 RU C14 37.88 0.78 +DW1 C13 RU C10 96.35 6.59 +DW1 C13 RU C16 62.74 1.35 +DW1 C13 RU C17 62.93 1.22 +DW1 C13 RU N20 130.24 13.93 +DW1 C13 RU N18 143.95 9.53 +DW1 C14 RU C10 119.19 13.51 +DW1 C14 RU C16 37.47 1.16 +DW1 C14 RU C17 62.69 1.61 +DW1 C14 RU N20 100.35 6.19 +DW1 C14 RU N18 148.86 12.25 +DW1 C10 RU C16 150.37 6.25 +DW1 C10 RU C17 139.93 14.02 +DW1 C10 RU N20 91.08 5.4 +DW1 C10 RU N18 90.46 5.7 +DW1 C16 RU C17 37.05 1.26 +DW1 C16 RU N20 100.06 8.09 +DW1 C16 RU N18 113.96 10.48 +DW1 C17 RU N20 128.55 13.69 +DW1 C17 RU N18 95.41 3.18 +DW1 N20 RU N18 83.06 7.42 loop_ _chem_comp_tor.comp_id @@ -356,136 +359,120 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DW1 const_89 C7 C3 C4 C5 0.000 0.0 1 -DW1 const_92 C2 C3 C4 H4 0.000 0.0 1 -DW1 sp2_sp2_33 C27 C22 N18 C21 0.000 5.0 1 -DW1 sp2_sp2_99 C28 C21 N18 C22 0.000 5.0 1 -DW1 const_35 N18 C22 C27 C28 0.000 0.0 1 -DW1 const_38 C23 C22 C27 C26 0.000 0.0 1 -DW1 const_59 C27 C22 C23 C24 0.000 0.0 1 -DW1 const_62 N18 C22 C23 H23 0.000 0.0 1 -DW1 const_75 C25 C26 C27 C22 0.000 0.0 1 -DW1 const_78 H26 C26 C27 C28 0.000 0.0 1 -DW1 sp2_sp2_39 C22 C27 C28 C21 0.000 5.0 1 -DW1 sp2_sp2_42 C26 C27 C28 C29 0.000 5.0 1 -DW1 const_71 C24 C25 C26 C27 0.000 0.0 1 -DW1 const_74 O15 C25 C26 H26 0.000 0.0 1 -DW1 const_67 C23 C24 C25 C26 0.000 0.0 1 -DW1 const_70 H24 C24 C25 O15 0.000 0.0 1 -DW1 sp2_sp2_101 C26 C25 O15 HO15 180.000 5.0 2 -DW1 const_63 C22 C23 C24 C25 0.000 0.0 1 -DW1 const_66 H23 C23 C24 H24 0.000 0.0 1 -DW1 const_43 N18 C21 C28 C27 0.000 0.0 1 -DW1 const_46 C7 C21 C28 C29 0.000 0.0 1 -DW1 const_103 C21 C28 C29 C2 0.000 0.0 1 -DW1 const_106 C27 C28 C29 C30 0.000 0.0 1 -DW1 const_47 C28 C21 C7 C3 0.000 0.0 1 -DW1 const_50 N18 C21 C7 N20 0.000 0.0 1 -DW1 const_51 C4 C3 C7 N20 0.000 0.0 1 -DW1 const_54 C2 C3 C7 C21 0.000 0.0 1 -DW1 const_55 C29 C2 C3 C7 0.000 0.0 1 -DW1 const_58 C1 C2 C3 C4 0.000 0.0 1 -DW1 const_17 C3 C2 C29 C28 0.000 0.0 1 -DW1 const_20 C1 C2 C29 C30 0.000 0.0 1 -DW1 sp2_sp2_107 C2 C29 C30 N19 0.000 5.0 1 -DW1 sp2_sp2_110 C28 C29 C30 O8 0.000 5.0 1 -DW1 sp2_sp2_21 N19 C1 C2 C29 0.000 5.0 1 -DW1 sp2_sp2_24 O9 C1 C2 C3 0.000 5.0 1 -DW1 sp2_sp2_29 C29 C30 N19 C1 0.000 5.0 1 -DW1 sp2_sp2_32 O8 C30 N19 HN19 0.000 5.0 1 -DW1 sp2_sp2_25 C2 C1 N19 C30 0.000 5.0 1 -DW1 sp2_sp2_28 O9 C1 N19 HN19 0.000 5.0 1 -DW1 const_sp2_sp2_1 C17 C12 C13 C14 0.000 0.0 1 -DW1 const_sp2_sp2_4 H12 C12 C13 H13 0.000 0.0 1 -DW1 const_93 C13 C12 C17 C16 0.000 0.0 1 -DW1 const_96 H12 C12 C17 H17 0.000 0.0 1 -DW1 const_sp2_sp2_5 C12 C13 C14 C16 0.000 0.0 1 -DW1 const_sp2_sp2_8 H13 C13 C14 H14 0.000 0.0 1 -DW1 const_sp2_sp2_9 C13 C14 C16 C17 0.000 0.0 1 -DW1 const_12 H14 C14 C16 H16 0.000 0.0 1 -DW1 const_13 C14 C16 C17 C12 0.000 0.0 1 -DW1 const_16 H16 C16 C17 H17 0.000 0.0 1 -DW1 const_97 C3 C7 N20 C6 0.000 0.0 1 -DW1 const_79 C5 C6 N20 C7 0.000 0.0 1 -DW1 const_81 C4 C5 C6 N20 0.000 0.0 1 -DW1 const_84 H5 C5 C6 H6 0.000 0.0 1 -DW1 const_85 C3 C4 C5 C6 0.000 0.0 1 -DW1 const_88 H4 C4 C5 H5 0.000 0.0 1 +DW1 sp2_sp2_1 C7 C3 C4 C5 0.000 5.0 1 +DW1 sp2_sp2_2 C23 C22 N18 C21 180.000 5.0 1 +DW1 sp2_sp2_3 C28 C21 N18 C22 0.000 5.0 1 +DW1 const_0 N18 C22 C27 C26 180.000 0.0 1 +DW1 const_1 N18 C22 C23 C24 180.000 0.0 1 +DW1 const_2 C25 C26 C27 C22 0.000 0.0 1 +DW1 sp2_sp2_4 C22 C27 C28 C21 0.000 5.0 1 +DW1 const_3 O15 C25 C26 C27 180.000 0.0 1 +DW1 const_4 C23 C24 C25 O15 180.000 0.0 1 +DW1 sp2_sp2_5 C26 C25 O15 HO15 180.000 5.0 2 +DW1 const_5 C22 C23 C24 C25 0.000 0.0 1 +DW1 const_6 N18 C21 C28 C27 0.000 0.0 1 +DW1 const_7 C27 C28 C29 C2 180.000 0.0 1 +DW1 const_8 N18 C21 C7 N20 0.000 0.0 1 +DW1 const_9 C4 C3 C7 N20 0.000 0.0 1 +DW1 const_10 C29 C2 C3 C4 180.000 0.0 1 +DW1 const_11 C3 C2 C29 C28 0.000 0.0 1 +DW1 sp2_sp2_6 C28 C29 C30 O8 0.000 5.0 1 +DW1 sp2_sp2_7 O9 C1 C2 C3 0.000 5.0 1 +DW1 sp2_sp2_8 O8 C30 N19 C1 180.000 5.0 1 +DW1 sp2_sp2_9 O9 C1 N19 C30 180.000 5.0 1 +DW1 const_12 C17 C12 C13 C14 0.000 0.0 1 +DW1 const_13 C13 C12 C17 C16 0.000 0.0 1 +DW1 const_14 C12 C13 C14 C16 0.000 0.0 1 +DW1 const_15 C13 C14 C16 C17 0.000 0.0 1 +DW1 const_16 C14 C16 C17 C12 0.000 0.0 1 +DW1 sp2_sp2_10 C21 C7 N20 C6 180.000 5.0 1 +DW1 sp2_sp2_11 C5 C6 N20 C7 0.000 5.0 1 +DW1 sp2_sp2_12 C4 C5 C6 N20 0.000 5.0 1 +DW1 sp2_sp2_13 C3 C4 C5 C6 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DW1 plan-1 C2 0.020 -DW1 plan-1 C21 0.020 -DW1 plan-1 C3 0.020 -DW1 plan-1 C4 0.020 -DW1 plan-1 C5 0.020 -DW1 plan-1 C6 0.020 -DW1 plan-1 C7 0.020 -DW1 plan-1 H4 0.020 -DW1 plan-1 H5 0.020 -DW1 plan-1 H6 0.020 -DW1 plan-1 N20 0.020 -DW1 plan-2 C22 0.020 -DW1 plan-2 C23 0.020 -DW1 plan-2 C24 0.020 -DW1 plan-2 C25 0.020 -DW1 plan-2 C26 0.020 -DW1 plan-2 C27 0.020 -DW1 plan-2 C28 0.020 -DW1 plan-2 H23 0.020 -DW1 plan-2 H24 0.020 -DW1 plan-2 H26 0.020 -DW1 plan-2 N18 0.020 -DW1 plan-2 O15 0.020 -DW1 plan-3 C1 0.020 -DW1 plan-3 C2 0.020 -DW1 plan-3 C21 0.020 -DW1 plan-3 C27 0.020 -DW1 plan-3 C28 0.020 -DW1 plan-3 C29 0.020 -DW1 plan-3 C3 0.020 -DW1 plan-3 C30 0.020 -DW1 plan-3 C4 0.020 -DW1 plan-3 C7 0.020 -DW1 plan-3 N18 0.020 -DW1 plan-3 N20 0.020 -DW1 plan-4 C12 0.020 -DW1 plan-4 C13 0.020 -DW1 plan-4 C14 0.020 -DW1 plan-4 C16 0.020 -DW1 plan-4 C17 0.020 -DW1 plan-4 H12 0.020 -DW1 plan-4 H13 0.020 -DW1 plan-4 H14 0.020 -DW1 plan-4 H16 0.020 -DW1 plan-4 H17 0.020 -DW1 plan-5 C29 0.020 -DW1 plan-5 C30 0.020 -DW1 plan-5 N19 0.020 -DW1 plan-5 O8 0.020 -DW1 plan-6 C1 0.020 -DW1 plan-6 C30 0.020 -DW1 plan-6 HN19 0.020 -DW1 plan-6 N19 0.020 -DW1 plan-7 C1 0.020 -DW1 plan-7 C2 0.020 -DW1 plan-7 N19 0.020 -DW1 plan-7 O9 0.020 +DW1 plan-10 RU 0.060 +DW1 plan-10 N20 0.060 +DW1 plan-10 C6 0.060 +DW1 plan-10 C7 0.060 +DW1 plan-11 RU 0.060 +DW1 plan-11 N18 0.060 +DW1 plan-11 C22 0.060 +DW1 plan-11 C21 0.060 +DW1 plan-1 C22 0.020 +DW1 plan-1 C23 0.020 +DW1 plan-1 C24 0.020 +DW1 plan-1 C25 0.020 +DW1 plan-1 C26 0.020 +DW1 plan-1 C27 0.020 +DW1 plan-1 C28 0.020 +DW1 plan-1 H23 0.020 +DW1 plan-1 H24 0.020 +DW1 plan-1 H26 0.020 +DW1 plan-1 N18 0.020 +DW1 plan-1 O15 0.020 +DW1 plan-2 C1 0.020 +DW1 plan-2 C2 0.020 +DW1 plan-2 C21 0.020 +DW1 plan-2 C27 0.020 +DW1 plan-2 C28 0.020 +DW1 plan-2 C29 0.020 +DW1 plan-2 C3 0.020 +DW1 plan-2 C30 0.020 +DW1 plan-2 C4 0.020 +DW1 plan-2 C7 0.020 +DW1 plan-2 N18 0.020 +DW1 plan-2 N20 0.020 +DW1 plan-3 C12 0.020 +DW1 plan-3 C13 0.020 +DW1 plan-3 C14 0.020 +DW1 plan-3 C16 0.020 +DW1 plan-3 C17 0.020 +DW1 plan-3 H12 0.020 +DW1 plan-3 H13 0.020 +DW1 plan-3 H14 0.020 +DW1 plan-3 H16 0.020 +DW1 plan-3 H17 0.020 +DW1 plan-4 C5 0.020 +DW1 plan-4 C6 0.020 +DW1 plan-4 H6 0.020 +DW1 plan-4 N20 0.020 +DW1 plan-5 C4 0.020 +DW1 plan-5 C5 0.020 +DW1 plan-5 C6 0.020 +DW1 plan-5 H5 0.020 +DW1 plan-6 C3 0.020 +DW1 plan-6 C4 0.020 +DW1 plan-6 C5 0.020 +DW1 plan-6 H4 0.020 +DW1 plan-7 C29 0.020 +DW1 plan-7 C30 0.020 +DW1 plan-7 N19 0.020 +DW1 plan-7 O8 0.020 +DW1 plan-8 C1 0.020 +DW1 plan-8 C30 0.020 +DW1 plan-8 HN19 0.020 +DW1 plan-8 N19 0.020 +DW1 plan-9 C1 0.020 +DW1 plan-9 C2 0.020 +DW1 plan-9 N19 0.020 +DW1 plan-9 O9 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -DW1 ring-1 N20 YES -DW1 ring-1 C6 YES -DW1 ring-1 C5 YES -DW1 ring-1 C4 YES -DW1 ring-1 C7 YES -DW1 ring-1 C3 YES +DW1 ring-1 N20 NO +DW1 ring-1 C6 NO +DW1 ring-1 C5 NO +DW1 ring-1 C4 NO +DW1 ring-1 C7 NO +DW1 ring-1 C3 NO DW1 ring-2 N18 NO DW1 ring-2 C22 NO DW1 ring-2 C27 NO @@ -519,14 +506,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DW1 acedrg 289 "dictionary generator" -DW1 acedrg_database 12 "data source" -DW1 rdkit 2019.09.1 "Chemoinformatics tool" -DW1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DW1 servalcat 0.4.62 'optimization tool' +DW1 acedrg 311 'dictionary generator' +DW1 'acedrg_database' 12 'data source' +DW1 rdkit 2019.09.1 'Chemoinformatics tool' +DW1 servalcat 0.4.93 'optimization tool' +DW1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DW2.cif b/d/DW2.cif index 8eaea35940..a5dc9a9030 100644 --- a/d/DW2.cif +++ b/d/DW2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DW2 DW2 RU-PYRIDOCARBAZOLE-2 NON-POLYMER 43 30 . data_comp_DW2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,50 +20,50 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DW2 RU18 RU18 RU RU 4.00 -40.686 -2.340 3.916 -DW2 O11 O11 O O 0 -39.972 1.022 3.923 -DW2 C10 C10 C C -2 -40.266 -0.364 3.901 -DW2 C12 C12 C CR15 0 -39.081 -3.315 5.009 -DW2 C13 C13 C CR15 0 -39.902 -2.615 5.923 -DW2 C14 C14 C CR15 0 -41.194 -3.182 5.873 -DW2 C16 C16 C CR15 0 -41.172 -4.232 4.931 -DW2 C17 C17 C CR15 -1 -39.872 -4.304 4.392 -DW2 N21 N21 N NRD6 0 -42.659 -1.937 3.286 -DW2 C6 C6 C CR16 0 -43.810 -1.689 3.896 -DW2 C5 C5 C CR16 0 -45.015 -1.433 3.228 -DW2 C4 C4 C CR16 0 -45.002 -1.439 1.859 -DW2 N19 N19 N NRD5 -1 -40.204 -2.465 1.865 -DW2 C23 C23 C CR56 0 -39.272 -2.667 0.838 -DW2 C28 C28 C CR56 0 -39.918 -2.532 -0.412 -DW2 C27 C27 C CR16 0 -39.181 -2.692 -1.585 -DW2 C26 C26 C CR6 0 -37.838 -2.979 -1.496 -DW2 C25 C25 C CR16 0 -37.211 -3.110 -0.249 -DW2 C24 C24 C CR16 0 -37.917 -2.956 0.920 -DW2 O15 O15 O OH1 0 -37.162 -3.126 -2.681 -DW2 C29 C29 C CR56 0 -41.301 -2.235 -0.114 -DW2 C22 C22 C CR56 0 -41.408 -2.209 1.261 -DW2 C7 C7 C CR66 0 -42.640 -1.944 1.925 -DW2 C3 C3 C CR66 0 -43.800 -1.698 1.170 -DW2 C30 C30 C CR56 0 -42.450 -1.991 -0.880 -DW2 C2 C2 C CR56 0 -43.685 -1.726 -0.257 -DW2 C31 C31 C CR5 0 -42.687 -1.944 -2.351 -DW2 O8 O8 O O 0 -41.899 -2.115 -3.266 -DW2 N20 N20 N NR15 0 -44.024 -1.659 -2.539 -DW2 C1 C1 C CR5 0 -44.691 -1.513 -1.334 -DW2 O9 O9 O O 0 -45.879 -1.259 -1.238 -DW2 H121 H121 H H 0 -38.172 -3.143 4.835 -DW2 H131 H131 H H 0 -39.634 -1.899 6.471 -DW2 H141 H141 H H 0 -41.938 -2.912 6.383 -DW2 H161 H161 H H 0 -41.900 -4.778 4.694 -DW2 H13 H13 H H 0 -39.578 -4.919 3.742 -DW2 H6 H6 H H 0 -43.816 -1.686 4.838 -DW2 H5 H5 H H 0 -45.807 -1.263 3.707 -DW2 H4 H4 H H 0 -45.791 -1.272 1.375 -DW2 H27 H27 H H 0 -39.594 -2.606 -2.419 -DW2 H25 H25 H H 0 -36.287 -3.307 -0.211 -DW2 H24 H24 H H 0 -37.493 -3.045 1.755 -DW2 H15 H15 H H 0 -36.334 -3.303 -2.534 -DW2 H20 H20 H H 0 -44.413 -1.578 -3.326 +DW2 RU18 RU18 RU RU 4.00 -40.544 -2.309 3.987 +DW2 O11 O11 O O 0 -39.828 0.673 4.118 +DW2 C10 C10 C C -2 -40.112 -0.512 4.066 +DW2 C12 C12 C CR15 0 -38.973 -3.372 5.049 +DW2 C13 C13 C CR15 0 -39.816 -2.744 5.994 +DW2 C14 C14 C CR15 0 -41.109 -3.294 5.857 +DW2 C16 C16 C CR15 0 -41.063 -4.257 4.831 +DW2 C17 C17 C CR15 -1 -39.748 -4.303 4.332 +DW2 N21 N21 N NRD6 1 -42.658 -1.819 3.206 +DW2 C6 C6 C CR16 0 -43.798 -1.550 3.827 +DW2 C5 C5 C CR16 0 -45.013 -1.314 3.167 +DW2 C4 C4 C CR16 0 -45.025 -1.364 1.797 +DW2 N19 N19 N NRD5 -1 -40.270 -2.384 1.839 +DW2 C23 C23 C CR56 0 -39.315 -2.628 0.841 +DW2 C28 C28 C CR56 0 -39.942 -2.543 -0.428 +DW2 C27 C27 C CR16 0 -39.187 -2.750 -1.580 +DW2 C26 C26 C CR6 0 -37.846 -3.034 -1.456 +DW2 C25 C25 C CR16 0 -37.238 -3.116 -0.194 +DW2 C24 C24 C CR16 0 -37.963 -2.915 0.957 +DW2 O15 O15 O OH1 0 -37.150 -3.229 -2.622 +DW2 C29 C29 C CR56 0 -41.333 -2.234 -0.179 +DW2 C22 C22 C CR56 0 -41.451 -2.155 1.190 +DW2 C7 C7 C CR66 0 -42.671 -1.868 1.848 +DW2 C3 C3 C CR66 0 -43.834 -1.647 1.098 +DW2 C30 C30 C CR56 0 -42.486 -2.016 -0.948 +DW2 C2 C2 C CR56 0 -43.724 -1.726 -0.329 +DW2 C31 C31 C CR5 0 -42.724 -2.022 -2.417 +DW2 O8 O8 O O 0 -41.931 -2.227 -3.321 +DW2 N20 N20 N NR15 0 -44.063 -1.742 -2.612 +DW2 C1 C1 C CR5 0 -44.729 -1.552 -1.412 +DW2 O9 O9 O O 0 -45.917 -1.293 -1.322 +DW2 H121 H121 H H 0 -38.058 -3.197 4.921 +DW2 H131 H131 H H 0 -39.560 -2.078 6.608 +DW2 H141 H141 H H 0 -41.868 -3.059 6.363 +DW2 H161 H161 H H 0 -41.786 -4.778 4.529 +DW2 H13 H13 H H 0 -39.439 -4.862 3.641 +DW2 H6 H6 H H 0 -43.789 -1.516 4.768 +DW2 H5 H5 H H 0 -45.797 -1.127 3.653 +DW2 H4 H4 H H 0 -45.822 -1.211 1.321 +DW2 H27 H27 H H 0 -39.587 -2.697 -2.424 +DW2 H25 H25 H H 0 -36.316 -3.312 -0.134 +DW2 H24 H24 H H 0 -37.552 -2.970 1.801 +DW2 H15 H15 H H 0 -36.324 -3.400 -2.455 +DW2 H20 H20 H H 0 -44.453 -1.690 -3.400 loop_ _chem_comp_tree.comp_id @@ -186,15 +185,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DW2 C10 RU18 SING n 2.02 0.17 2.02 0.17 -DW2 RU18 C12 SING n 2.18 0.02 2.18 0.02 -DW2 RU18 C13 SING n 2.17 0.02 2.17 0.02 -DW2 RU18 C14 SING n 2.19 0.03 2.19 0.03 -DW2 RU18 C16 SING n 2.22 0.05 2.22 0.05 -DW2 RU18 C17 SING n 2.17 0.02 2.17 0.02 -DW2 RU18 N21 SING n 2.09 0.09 2.09 0.09 -DW2 RU18 N19 SING n 2.09 0.09 2.09 0.09 -DW2 O11 C10 DOUBLE n 1.414 0.0200 1.414 0.0200 +DW2 C10 RU18 SINGLE n 1.85 0.02 1.85 0.02 +DW2 RU18 C12 SINGLE n 2.18 0.03 2.18 0.03 +DW2 RU18 C13 SINGLE n 2.18 0.02 2.18 0.02 +DW2 RU18 C14 SINGLE n 2.19 0.04 2.19 0.04 +DW2 RU18 C16 SINGLE n 2.18 0.03 2.18 0.03 +DW2 RU18 C17 SINGLE n 2.17 0.02 2.17 0.02 +DW2 RU18 N21 SINGLE n 2.09 0.09 2.09 0.09 +DW2 RU18 N19 SINGLE n 2.1 0.08 2.1 0.08 +DW2 O11 C10 DOUBLE n 1.220 0.0200 1.220 0.0200 DW2 C12 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 DW2 C12 C17 SINGLE y 1.411 0.0182 1.411 0.0182 DW2 C13 C14 SINGLE y 1.411 0.0182 1.411 0.0182 @@ -248,107 +247,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DW2 RU18 C10 O11 180.00 5.0 -DW2 C13 C12 C17 108.000 1.50 -DW2 C13 C12 H121 126.000 2.30 -DW2 C17 C12 H121 126.000 2.30 -DW2 C12 C13 C14 108.000 1.50 -DW2 C12 C13 H131 126.000 2.30 -DW2 C14 C13 H131 126.000 2.30 -DW2 C13 C14 C16 108.000 1.50 -DW2 C13 C14 H141 126.000 2.30 -DW2 C16 C14 H141 126.000 2.30 -DW2 C14 C16 C17 108.000 1.50 -DW2 C14 C16 H161 126.000 2.30 -DW2 C17 C16 H161 126.000 2.30 -DW2 C12 C17 C16 108.000 1.50 -DW2 C12 C17 H13 126.000 2.30 -DW2 C16 C17 H13 126.000 2.30 -DW2 C6 N21 C7 117.197 1.50 -DW2 N21 C6 C5 124.081 1.50 -DW2 N21 C6 H6 117.794 1.50 -DW2 C5 C6 H6 118.125 1.50 -DW2 C6 C5 C4 118.366 1.50 -DW2 C6 C5 H5 120.722 1.50 -DW2 C4 C5 H5 120.912 1.50 -DW2 C5 C4 C3 120.295 1.50 -DW2 C5 C4 H4 120.331 1.50 -DW2 C3 C4 H4 119.373 1.50 -DW2 C23 N19 C22 105.929 1.50 -DW2 N19 C23 C28 109.982 3.00 -DW2 N19 C23 C24 129.542 1.53 -DW2 C28 C23 C24 120.476 1.50 -DW2 C23 C28 C27 119.574 1.50 -DW2 C23 C28 C29 107.621 3.00 -DW2 C27 C28 C29 132.804 1.94 -DW2 C28 C27 C26 118.602 1.50 -DW2 C28 C27 H27 120.366 1.50 -DW2 C26 C27 H27 121.031 1.50 -DW2 C27 C26 C25 122.037 3.00 -DW2 C27 C26 O15 119.143 3.00 -DW2 C25 C26 O15 118.820 3.00 -DW2 C26 C25 C24 121.096 1.50 -DW2 C26 C25 H25 119.339 1.50 -DW2 C24 C25 H25 119.565 1.50 -DW2 C23 C24 C25 118.215 1.50 -DW2 C23 C24 H24 120.888 1.50 -DW2 C25 C24 H24 120.897 1.50 -DW2 C26 O15 H15 109.369 1.50 -DW2 C28 C29 C22 107.675 3.00 -DW2 C28 C29 C30 132.204 3.00 -DW2 C22 C29 C30 120.121 3.00 -DW2 N19 C22 C29 108.793 2.03 -DW2 N19 C22 C7 129.570 3.00 -DW2 C29 C22 C7 121.638 1.50 -DW2 N21 C7 C22 119.534 1.59 -DW2 N21 C7 C3 121.056 1.50 -DW2 C22 C7 C3 119.410 1.96 -DW2 C7 C3 C2 117.689 1.50 -DW2 C7 C3 C4 119.004 2.14 -DW2 C2 C3 C4 123.307 1.50 -DW2 C29 C30 C2 120.445 1.92 -DW2 C29 C30 C31 131.668 1.50 -DW2 C2 C30 C31 107.887 2.09 -DW2 C3 C2 C30 120.697 3.00 -DW2 C3 C2 C1 131.416 1.50 -DW2 C30 C2 C1 107.887 2.09 -DW2 C30 C31 O8 128.332 1.50 -DW2 C30 C31 N20 106.348 1.50 -DW2 O8 C31 N20 125.320 2.97 -DW2 C31 N20 C1 111.136 1.50 -DW2 C31 N20 H20 124.685 1.50 -DW2 C1 N20 H20 124.179 3.00 -DW2 C2 C1 N20 106.743 1.50 -DW2 C2 C1 O9 128.654 1.50 -DW2 N20 C1 O9 124.604 1.50 -DW2 C12 RU18 C16 62.926 1.646 -DW2 C12 RU18 C17 37.762 1.01 -DW2 C12 RU18 N21 155.421 4.255 -DW2 C12 RU18 N19 108.176 9.122 -DW2 C12 RU18 C10 106.542 7.808 -DW2 C12 RU18 C13 38.168 0.614 -DW2 C12 RU18 C14 63.629 1.188 -DW2 C16 RU18 C17 37.096 1.23 -DW2 C16 RU18 N21 98.504 6.305 -DW2 C16 RU18 N19 114.954 9.121 -DW2 C16 RU18 C10 151.259 5.806 -DW2 C16 RU18 C13 62.777 1.376 -DW2 C16 RU18 C14 37.621 1.137 -DW2 C17 RU18 N21 127.093 10.925 -DW2 C17 RU18 N19 94.902 3.031 -DW2 C17 RU18 C10 141.758 11.443 -DW2 C17 RU18 C13 62.95 1.233 -DW2 C17 RU18 C14 62.821 1.589 -DW2 N21 RU18 N19 83.369 7.324 -DW2 N21 RU18 C10 90.674 5.503 -DW2 N21 RU18 C13 131.173 11.682 -DW2 N21 RU18 C14 99.946 5.563 -DW2 N19 RU18 C10 90.674 5.503 -DW2 N19 RU18 C13 143.441 8.3 -DW2 N19 RU18 C14 150.734 10.451 -DW2 C10 RU18 C13 95.066 5.391 -DW2 C10 RU18 C14 117.29 10.609 -DW2 C13 RU18 C14 37.834 0.752 +DW2 RU18 C10 O11 180.00 5.0 +DW2 RU18 N21 C6 121.4015 5.0 +DW2 RU18 N21 C7 121.4015 5.0 +DW2 RU18 N19 C23 127.0355 5.0 +DW2 RU18 N19 C22 127.0355 5.0 +DW2 C13 C12 C17 108.000 1.50 +DW2 C13 C12 H121 126.000 2.30 +DW2 C17 C12 H121 126.000 2.30 +DW2 C12 C13 C14 108.000 1.50 +DW2 C12 C13 H131 126.000 2.30 +DW2 C14 C13 H131 126.000 2.30 +DW2 C13 C14 C16 108.000 1.50 +DW2 C13 C14 H141 126.000 2.30 +DW2 C16 C14 H141 126.000 2.30 +DW2 C14 C16 C17 108.000 1.50 +DW2 C14 C16 H161 126.000 2.30 +DW2 C17 C16 H161 126.000 2.30 +DW2 C12 C17 C16 108.000 1.50 +DW2 C12 C17 H13 126.000 2.30 +DW2 C16 C17 H13 126.000 2.30 +DW2 C6 N21 C7 117.197 1.50 +DW2 N21 C6 C5 124.081 1.50 +DW2 N21 C6 H6 117.794 1.50 +DW2 C5 C6 H6 118.125 1.50 +DW2 C6 C5 C4 118.366 1.50 +DW2 C6 C5 H5 120.722 1.50 +DW2 C4 C5 H5 120.912 1.50 +DW2 C5 C4 C3 120.295 1.50 +DW2 C5 C4 H4 120.331 1.50 +DW2 C3 C4 H4 119.373 1.50 +DW2 C23 N19 C22 105.929 1.50 +DW2 N19 C23 C28 109.982 3.00 +DW2 N19 C23 C24 129.542 1.53 +DW2 C28 C23 C24 120.476 1.50 +DW2 C23 C28 C27 119.574 1.50 +DW2 C23 C28 C29 107.621 3.00 +DW2 C27 C28 C29 132.804 1.94 +DW2 C28 C27 C26 118.602 1.50 +DW2 C28 C27 H27 120.366 1.50 +DW2 C26 C27 H27 121.031 1.50 +DW2 C27 C26 C25 122.037 3.00 +DW2 C27 C26 O15 119.143 3.00 +DW2 C25 C26 O15 118.820 3.00 +DW2 C26 C25 C24 121.096 1.50 +DW2 C26 C25 H25 119.339 1.50 +DW2 C24 C25 H25 119.565 1.50 +DW2 C23 C24 C25 118.215 1.50 +DW2 C23 C24 H24 120.888 1.50 +DW2 C25 C24 H24 120.897 1.50 +DW2 C26 O15 H15 109.369 1.50 +DW2 C28 C29 C22 107.675 3.00 +DW2 C28 C29 C30 132.204 3.00 +DW2 C22 C29 C30 120.121 3.00 +DW2 N19 C22 C29 108.793 2.03 +DW2 N19 C22 C7 129.570 3.00 +DW2 C29 C22 C7 121.638 1.50 +DW2 N21 C7 C22 119.534 1.59 +DW2 N21 C7 C3 121.056 1.50 +DW2 C22 C7 C3 119.410 1.96 +DW2 C7 C3 C2 117.689 1.50 +DW2 C7 C3 C4 119.004 2.14 +DW2 C2 C3 C4 123.307 1.50 +DW2 C29 C30 C2 120.445 1.92 +DW2 C29 C30 C31 131.668 1.50 +DW2 C2 C30 C31 107.887 2.09 +DW2 C3 C2 C30 120.697 3.00 +DW2 C3 C2 C1 131.416 1.50 +DW2 C30 C2 C1 107.887 2.09 +DW2 C30 C31 O8 128.332 1.50 +DW2 C30 C31 N20 106.348 1.50 +DW2 O8 C31 N20 125.320 2.97 +DW2 C31 N20 C1 111.136 1.50 +DW2 C31 N20 H20 124.685 1.50 +DW2 C1 N20 H20 124.179 3.00 +DW2 C2 C1 N20 106.743 1.50 +DW2 C2 C1 O9 128.654 1.50 +DW2 N20 C1 O9 124.604 1.50 +DW2 C12 RU18 C16 62.8 1.6 +DW2 C12 RU18 C17 37.73 0.94 +DW2 C12 RU18 N21 153.71 5.59 +DW2 C12 RU18 N19 109.65 11.28 +DW2 C12 RU18 C10 106.13 8.75 +DW2 C12 RU18 C13 38.09 0.63 +DW2 C12 RU18 C14 63.49 1.22 +DW2 C16 RU18 C17 37.05 1.26 +DW2 C16 RU18 N21 100.06 8.09 +DW2 C16 RU18 N19 113.96 10.48 +DW2 C16 RU18 C10 150.37 6.25 +DW2 C16 RU18 C13 62.74 1.35 +DW2 C16 RU18 C14 37.47 1.16 +DW2 C17 RU18 N21 128.55 13.69 +DW2 C17 RU18 N19 95.41 3.18 +DW2 C17 RU18 C10 139.93 14.02 +DW2 C17 RU18 C13 62.93 1.22 +DW2 C17 RU18 C14 62.69 1.61 +DW2 N21 RU18 N19 83.06 7.42 +DW2 N21 RU18 C10 91.08 5.4 +DW2 N21 RU18 C13 130.24 13.93 +DW2 N21 RU18 C14 100.35 6.19 +DW2 N19 RU18 C10 90.46 5.7 +DW2 N19 RU18 C13 143.95 9.53 +DW2 N19 RU18 C14 148.86 12.25 +DW2 C10 RU18 C13 96.35 6.59 +DW2 C10 RU18 C14 119.19 13.51 +DW2 C13 RU18 C14 37.88 0.78 loop_ _chem_comp_tor.comp_id @@ -360,133 +363,116 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DW2 const_85 C7 C3 C4 C5 0.000 0.0 1 -DW2 const_88 C2 C3 C4 H4 0.000 0.0 1 -DW2 const_33 C28 C23 N19 C22 0.000 0.0 1 -DW2 const_95 C29 C22 N19 C23 0.000 0.0 1 -DW2 const_35 N19 C23 C28 C29 0.000 0.0 1 -DW2 const_38 C24 C23 C28 C27 0.000 0.0 1 -DW2 const_97 C28 C23 C24 C25 0.000 0.0 1 -DW2 const_100 N19 C23 C24 H24 0.000 0.0 1 -DW2 const_59 C26 C27 C28 C23 0.000 0.0 1 -DW2 const_62 H27 C27 C28 C29 0.000 0.0 1 -DW2 const_39 C23 C28 C29 C22 0.000 0.0 1 -DW2 const_42 C27 C28 C29 C30 0.000 0.0 1 -DW2 const_63 C25 C26 C27 C28 0.000 0.0 1 -DW2 const_66 O15 C26 C27 H27 0.000 0.0 1 -DW2 const_67 C24 C25 C26 C27 0.000 0.0 1 -DW2 const_70 H25 C25 C26 O15 0.000 0.0 1 -DW2 sp2_sp2_101 C27 C26 O15 H15 180.000 5.0 2 -DW2 const_71 C23 C24 C25 C26 0.000 0.0 1 -DW2 const_74 H24 C24 C25 H25 0.000 0.0 1 -DW2 const_43 N19 C22 C29 C28 0.000 0.0 1 -DW2 const_46 C7 C22 C29 C30 0.000 0.0 1 -DW2 const_103 C22 C29 C30 C2 0.000 0.0 1 -DW2 const_106 C28 C29 C30 C31 0.000 0.0 1 -DW2 const_47 C29 C22 C7 C3 0.000 0.0 1 -DW2 const_50 N19 C22 C7 N21 0.000 0.0 1 -DW2 const_51 C2 C3 C7 C22 0.000 0.0 1 -DW2 const_54 C4 C3 C7 N21 0.000 0.0 1 -DW2 const_55 C30 C2 C3 C7 0.000 0.0 1 -DW2 const_58 C1 C2 C3 C4 0.000 0.0 1 -DW2 const_17 C3 C2 C30 C29 0.000 0.0 1 -DW2 const_20 C1 C2 C30 C31 0.000 0.0 1 -DW2 sp2_sp2_107 C2 C30 C31 N20 0.000 5.0 1 -DW2 sp2_sp2_110 C29 C30 C31 O8 0.000 5.0 1 -DW2 sp2_sp2_21 N20 C1 C2 C30 0.000 5.0 1 -DW2 sp2_sp2_24 O9 C1 C2 C3 0.000 5.0 1 -DW2 sp2_sp2_29 C30 C31 N20 C1 0.000 5.0 1 -DW2 sp2_sp2_32 O8 C31 N20 H20 0.000 5.0 1 -DW2 sp2_sp2_25 C2 C1 N20 C31 0.000 5.0 1 -DW2 sp2_sp2_28 O9 C1 N20 H20 0.000 5.0 1 -DW2 const_sp2_sp2_1 C17 C12 C13 C14 0.000 0.0 1 -DW2 const_sp2_sp2_4 H121 C12 C13 H131 0.000 0.0 1 -DW2 const_89 C13 C12 C17 C16 0.000 0.0 1 -DW2 const_92 H121 C12 C17 H13 0.000 0.0 1 -DW2 const_sp2_sp2_5 C12 C13 C14 C16 0.000 0.0 1 -DW2 const_sp2_sp2_8 H131 C13 C14 H141 0.000 0.0 1 -DW2 const_sp2_sp2_9 C13 C14 C16 C17 0.000 0.0 1 -DW2 const_12 H141 C14 C16 H161 0.000 0.0 1 -DW2 const_13 C14 C16 C17 C12 0.000 0.0 1 -DW2 const_16 H161 C16 C17 H13 0.000 0.0 1 -DW2 const_93 C3 C7 N21 C6 0.000 0.0 1 -DW2 const_75 C5 C6 N21 C7 0.000 0.0 1 -DW2 const_77 C4 C5 C6 N21 0.000 0.0 1 -DW2 const_80 H5 C5 C6 H6 0.000 0.0 1 -DW2 const_81 C3 C4 C5 C6 0.000 0.0 1 -DW2 const_84 H4 C4 C5 H5 0.000 0.0 1 +DW2 const_0 C7 C3 C4 C5 0.000 0.0 1 +DW2 const_1 C28 C23 N19 C22 0.000 0.0 1 +DW2 const_2 C29 C22 N19 C23 0.000 0.0 1 +DW2 const_3 N19 C23 C28 C27 180.000 0.0 1 +DW2 const_4 N19 C23 C24 C25 180.000 0.0 1 +DW2 const_5 C26 C27 C28 C23 0.000 0.0 1 +DW2 const_6 C23 C28 C29 C22 0.000 0.0 1 +DW2 const_7 O15 C26 C27 C28 180.000 0.0 1 +DW2 const_8 C24 C25 C26 O15 180.000 0.0 1 +DW2 sp2_sp2_1 C27 C26 O15 H15 180.000 5.0 2 +DW2 const_9 C23 C24 C25 C26 0.000 0.0 1 +DW2 const_10 N19 C22 C29 C28 0.000 0.0 1 +DW2 const_11 C28 C29 C30 C2 180.000 0.0 1 +DW2 const_12 N19 C22 C7 N21 0.000 0.0 1 +DW2 const_13 C2 C3 C7 N21 180.000 0.0 1 +DW2 const_14 C30 C2 C3 C7 0.000 0.0 1 +DW2 const_15 C3 C2 C30 C29 0.000 0.0 1 +DW2 sp2_sp2_2 C29 C30 C31 O8 0.000 5.0 1 +DW2 sp2_sp2_3 O9 C1 C2 C3 0.000 5.0 1 +DW2 sp2_sp2_4 O8 C31 N20 C1 180.000 5.0 1 +DW2 sp2_sp2_5 O9 C1 N20 C31 180.000 5.0 1 +DW2 const_16 C17 C12 C13 C14 0.000 0.0 1 +DW2 const_17 C13 C12 C17 C16 0.000 0.0 1 +DW2 const_18 C12 C13 C14 C16 0.000 0.0 1 +DW2 const_19 C13 C14 C16 C17 0.000 0.0 1 +DW2 const_20 C14 C16 C17 C12 0.000 0.0 1 +DW2 const_21 C22 C7 N21 C6 180.000 0.0 1 +DW2 const_22 C5 C6 N21 C7 0.000 0.0 1 +DW2 const_23 C4 C5 C6 N21 0.000 0.0 1 +DW2 const_24 C3 C4 C5 C6 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DW2 plan-1 C2 0.020 -DW2 plan-1 C22 0.020 -DW2 plan-1 C3 0.020 -DW2 plan-1 C4 0.020 -DW2 plan-1 C5 0.020 -DW2 plan-1 C6 0.020 -DW2 plan-1 C7 0.020 -DW2 plan-1 H4 0.020 -DW2 plan-1 H5 0.020 -DW2 plan-1 H6 0.020 -DW2 plan-1 N21 0.020 -DW2 plan-2 C22 0.020 -DW2 plan-2 C23 0.020 -DW2 plan-2 C24 0.020 -DW2 plan-2 C27 0.020 -DW2 plan-2 C28 0.020 -DW2 plan-2 C29 0.020 -DW2 plan-2 C30 0.020 -DW2 plan-2 C7 0.020 -DW2 plan-2 N19 0.020 -DW2 plan-3 C23 0.020 -DW2 plan-3 C24 0.020 -DW2 plan-3 C25 0.020 -DW2 plan-3 C26 0.020 -DW2 plan-3 C27 0.020 -DW2 plan-3 C28 0.020 -DW2 plan-3 C29 0.020 -DW2 plan-3 H24 0.020 -DW2 plan-3 H25 0.020 -DW2 plan-3 H27 0.020 -DW2 plan-3 N19 0.020 -DW2 plan-3 O15 0.020 -DW2 plan-4 C1 0.020 -DW2 plan-4 C2 0.020 -DW2 plan-4 C22 0.020 -DW2 plan-4 C28 0.020 -DW2 plan-4 C29 0.020 -DW2 plan-4 C3 0.020 -DW2 plan-4 C30 0.020 -DW2 plan-4 C31 0.020 -DW2 plan-4 C4 0.020 -DW2 plan-4 C7 0.020 -DW2 plan-4 N19 0.020 -DW2 plan-4 N21 0.020 -DW2 plan-5 C12 0.020 -DW2 plan-5 C13 0.020 -DW2 plan-5 C14 0.020 -DW2 plan-5 C16 0.020 -DW2 plan-5 C17 0.020 -DW2 plan-5 H121 0.020 -DW2 plan-5 H13 0.020 -DW2 plan-5 H131 0.020 -DW2 plan-5 H141 0.020 -DW2 plan-5 H161 0.020 -DW2 plan-6 C30 0.020 -DW2 plan-6 C31 0.020 -DW2 plan-6 N20 0.020 -DW2 plan-6 O8 0.020 -DW2 plan-7 C1 0.020 -DW2 plan-7 C31 0.020 -DW2 plan-7 H20 0.020 -DW2 plan-7 N20 0.020 -DW2 plan-8 C1 0.020 -DW2 plan-8 C2 0.020 -DW2 plan-8 N20 0.020 -DW2 plan-8 O9 0.020 +DW2 plan-9 RU18 0.060 +DW2 plan-9 N21 0.060 +DW2 plan-9 C6 0.060 +DW2 plan-9 C7 0.060 +DW2 plan-10 RU18 0.060 +DW2 plan-10 N19 0.060 +DW2 plan-10 C23 0.060 +DW2 plan-10 C22 0.060 +DW2 plan-1 C2 0.020 +DW2 plan-1 C22 0.020 +DW2 plan-1 C3 0.020 +DW2 plan-1 C4 0.020 +DW2 plan-1 C5 0.020 +DW2 plan-1 C6 0.020 +DW2 plan-1 C7 0.020 +DW2 plan-1 H4 0.020 +DW2 plan-1 H5 0.020 +DW2 plan-1 H6 0.020 +DW2 plan-1 N21 0.020 +DW2 plan-2 C22 0.020 +DW2 plan-2 C23 0.020 +DW2 plan-2 C24 0.020 +DW2 plan-2 C27 0.020 +DW2 plan-2 C28 0.020 +DW2 plan-2 C29 0.020 +DW2 plan-2 C30 0.020 +DW2 plan-2 C7 0.020 +DW2 plan-2 N19 0.020 +DW2 plan-3 C23 0.020 +DW2 plan-3 C24 0.020 +DW2 plan-3 C25 0.020 +DW2 plan-3 C26 0.020 +DW2 plan-3 C27 0.020 +DW2 plan-3 C28 0.020 +DW2 plan-3 C29 0.020 +DW2 plan-3 H24 0.020 +DW2 plan-3 H25 0.020 +DW2 plan-3 H27 0.020 +DW2 plan-3 N19 0.020 +DW2 plan-3 O15 0.020 +DW2 plan-4 C1 0.020 +DW2 plan-4 C2 0.020 +DW2 plan-4 C22 0.020 +DW2 plan-4 C28 0.020 +DW2 plan-4 C29 0.020 +DW2 plan-4 C3 0.020 +DW2 plan-4 C30 0.020 +DW2 plan-4 C31 0.020 +DW2 plan-4 C4 0.020 +DW2 plan-4 C7 0.020 +DW2 plan-4 N19 0.020 +DW2 plan-4 N21 0.020 +DW2 plan-5 C12 0.020 +DW2 plan-5 C13 0.020 +DW2 plan-5 C14 0.020 +DW2 plan-5 C16 0.020 +DW2 plan-5 C17 0.020 +DW2 plan-5 H121 0.020 +DW2 plan-5 H13 0.020 +DW2 plan-5 H131 0.020 +DW2 plan-5 H141 0.020 +DW2 plan-5 H161 0.020 +DW2 plan-6 C30 0.020 +DW2 plan-6 C31 0.020 +DW2 plan-6 N20 0.020 +DW2 plan-6 O8 0.020 +DW2 plan-7 C1 0.020 +DW2 plan-7 C31 0.020 +DW2 plan-7 H20 0.020 +DW2 plan-7 N20 0.020 +DW2 plan-8 C1 0.020 +DW2 plan-8 C2 0.020 +DW2 plan-8 N20 0.020 +DW2 plan-8 O9 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -532,14 +518,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DW2 acedrg 289 "dictionary generator" -DW2 acedrg_database 12 "data source" -DW2 rdkit 2019.09.1 "Chemoinformatics tool" -DW2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DW2 servalcat 0.4.62 'optimization tool' +DW2 acedrg 311 'dictionary generator' +DW2 'acedrg_database' 12 'data source' +DW2 rdkit 2019.09.1 'Chemoinformatics tool' +DW2 servalcat 0.4.93 'optimization tool' +DW2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DW5.cif b/d/DW5.cif new file mode 100644 index 0000000000..00183706fb --- /dev/null +++ b/d/DW5.cif @@ -0,0 +1,332 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +DW5 DW5 "five-coordinate platinum(II) compound" NON-POLYMER 34 19 . + +data_comp_DW5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +DW5 PT PT PT PT 7.00 45.727 13.621 64.923 +DW5 C11 C11 C CH3 -1 46.850 14.845 63.920 +DW5 C12 C12 C C -3 46.990 12.170 64.665 +DW5 C7 C7 C CR16 0 42.032 16.708 64.975 +DW5 C6A C6A C CR66 0 43.016 16.661 65.973 +DW5 C6 C6 C CR16 0 43.002 17.506 67.125 +DW5 C5 C5 C CR16 0 43.964 17.425 68.055 +DW5 C4A C4A C CR66 0 45.041 16.491 67.930 +DW5 C4 C4 C CR16 0 46.062 16.380 68.879 +DW5 C3 C3 C CR16 0 47.056 15.472 68.700 +DW5 C2 C2 C CR6 0 47.062 14.638 67.555 +DW5 N1 N1 N NRD6 1 46.103 14.712 66.626 +DW5 C1A C1A C CR66 0 45.103 15.630 66.806 +DW5 C10 C10 C CR66 0 44.061 15.722 65.807 +DW5 N10 N10 N NRD6 1 44.131 14.892 64.739 +DW5 C9 C9 C CR6 0 43.185 14.958 63.804 +DW5 C8 C8 C CR16 0 42.109 15.871 63.905 +DW5 C2A C2A C CH3 0 48.166 13.639 67.361 +DW5 C9A C9A C CH3 0 43.297 14.020 62.635 +DW5 C13 C13 C C -3 46.316 11.923 63.394 +DW5 H1 H1 H H 0 46.310 15.516 63.529 +DW5 H2 H2 H H 0 47.308 14.374 63.241 +DW5 H3 H3 H H 0 47.476 15.246 64.504 +DW5 H6 H6 H H 0 41.315 17.322 65.047 +DW5 H7 H7 H H 0 42.304 18.130 67.230 +DW5 H8 H8 H H 0 43.935 17.993 68.806 +DW5 H9 H9 H H 0 46.058 16.937 69.645 +DW5 H10 H10 H H 0 47.747 15.395 69.338 +DW5 H11 H11 H H 0 41.452 15.898 63.230 +DW5 H12 H12 H H 0 48.854 13.761 68.034 +DW5 H13 H13 H H 0 48.567 13.762 66.488 +DW5 H14 H14 H H 0 47.810 12.740 67.428 +DW5 H15 H15 H H 0 44.231 13.863 62.428 +DW5 H16 H16 H H 0 42.863 14.405 61.858 +DW5 H17 H17 H H 0 42.873 13.176 62.852 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +DW5 C11 C(H)3 +DW5 C12 C(C) +DW5 C7 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +DW5 C6A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +DW5 C6 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW5 C5 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +DW5 C4A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +DW5 C4 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +DW5 C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +DW5 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +DW5 N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +DW5 C1A C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +DW5 C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} +DW5 N10 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>} +DW5 C9 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(CH3){1|H<1>,2|C<3>} +DW5 C8 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C)(H){2|C<3>} +DW5 C2A C(C[6a]C[6a]N[6a])(H)3 +DW5 C9A C(C[6a]C[6a]N[6a])(H)3 +DW5 C13 C(C) +DW5 H1 H(CHH) +DW5 H2 H(CHH) +DW5 H3 H(CHH) +DW5 H6 H(C[6a]C[6a,6a]C[6a]) +DW5 H7 H(C[6a]C[6a,6a]C[6a]) +DW5 H8 H(C[6a]C[6a,6a]C[6a]) +DW5 H9 H(C[6a]C[6a,6a]C[6a]) +DW5 H10 H(C[6a]C[6a]2) +DW5 H11 H(C[6a]C[6a]2) +DW5 H12 H(CC[6a]HH) +DW5 H13 H(CC[6a]HH) +DW5 H14 H(CC[6a]HH) +DW5 H15 H(CC[6a]HH) +DW5 H16 H(CC[6a]HH) +DW5 H17 H(CC[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +DW5 C12 PT SINGLE n 1.94 0.01 1.94 0.01 +DW5 C11 PT SINGLE n 1.94 0.01 1.94 0.01 +DW5 N10 PT SINGLE n 2.05 0.01 2.05 0.01 +DW5 PT N1 SINGLE n 2.05 0.01 2.05 0.01 +DW5 C13 PT SINGLE n 2.360 0.04 2.360 0.04 +DW5 C9 C9A SINGLE n 1.500 0.0135 1.500 0.0135 +DW5 C12 C13 SINGLE n 1.460 0.0200 1.460 0.0200 +DW5 C9 C8 SINGLE y 1.413 0.0132 1.413 0.0132 +DW5 N10 C9 DOUBLE y 1.331 0.0100 1.331 0.0100 +DW5 C7 C8 DOUBLE y 1.360 0.0100 1.360 0.0100 +DW5 C10 N10 SINGLE y 1.361 0.0143 1.361 0.0143 +DW5 C7 C6A SINGLE y 1.403 0.0144 1.403 0.0144 +DW5 C6A C10 DOUBLE y 1.417 0.0164 1.417 0.0164 +DW5 C1A C10 SINGLE y 1.447 0.0120 1.447 0.0120 +DW5 C6A C6 SINGLE y 1.430 0.0157 1.430 0.0157 +DW5 N1 C1A DOUBLE y 1.361 0.0143 1.361 0.0143 +DW5 C2 N1 SINGLE y 1.331 0.0100 1.331 0.0100 +DW5 C4A C1A SINGLE y 1.417 0.0164 1.417 0.0164 +DW5 C6 C5 DOUBLE y 1.341 0.0158 1.341 0.0158 +DW5 C2 C2A SINGLE n 1.500 0.0135 1.500 0.0135 +DW5 C3 C2 DOUBLE y 1.413 0.0132 1.413 0.0132 +DW5 C5 C4A SINGLE y 1.430 0.0157 1.430 0.0157 +DW5 C4A C4 DOUBLE y 1.403 0.0144 1.403 0.0144 +DW5 C4 C3 SINGLE y 1.360 0.0100 1.360 0.0100 +DW5 C11 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +DW5 C11 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +DW5 C11 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +DW5 C7 H6 SINGLE n 1.085 0.0150 0.947 0.0200 +DW5 C6 H7 SINGLE n 1.085 0.0150 0.942 0.0181 +DW5 C5 H8 SINGLE n 1.085 0.0150 0.942 0.0181 +DW5 C4 H9 SINGLE n 1.085 0.0150 0.947 0.0200 +DW5 C3 H10 SINGLE n 1.085 0.0150 0.943 0.0169 +DW5 C8 H11 SINGLE n 1.085 0.0150 0.943 0.0169 +DW5 C2A H12 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C2A H13 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C2A H14 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C9A H15 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C9A H16 SINGLE n 1.092 0.0100 0.969 0.0191 +DW5 C9A H17 SINGLE n 1.092 0.0100 0.969 0.0191 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +DW5 PT C11 H1 109.47 5.0 +DW5 PT C11 H2 109.47 5.0 +DW5 PT C11 H3 109.47 5.0 +DW5 PT N10 C9 120.5895 5.0 +DW5 PT N10 C10 120.5895 5.0 +DW5 PT N1 C1A 120.5895 5.0 +DW5 PT N1 C2 120.5895 5.0 +DW5 H1 C11 H2 109.471 3.00 +DW5 H1 C11 H3 109.471 3.00 +DW5 H2 C11 H3 109.471 3.00 +DW5 C8 C7 C6A 120.030 1.50 +DW5 C8 C7 H6 120.126 1.50 +DW5 C6A C7 H6 119.844 1.50 +DW5 C7 C6A C10 117.340 1.50 +DW5 C7 C6A C6 122.995 1.50 +DW5 C10 C6A C6 119.665 1.50 +DW5 C6A C6 C5 121.167 1.50 +DW5 C6A C6 H7 119.198 1.50 +DW5 C5 C6 H7 119.635 1.50 +DW5 C6 C5 C4A 121.167 1.50 +DW5 C6 C5 H8 119.635 1.50 +DW5 C4A C5 H8 119.198 1.50 +DW5 C1A C4A C5 119.665 1.50 +DW5 C1A C4A C4 117.340 1.50 +DW5 C5 C4A C4 122.995 1.50 +DW5 C4A C4 C3 120.030 1.50 +DW5 C4A C4 H9 119.844 1.50 +DW5 C3 C4 H9 120.126 1.50 +DW5 C2 C3 C4 119.769 1.50 +DW5 C2 C3 H10 119.839 1.50 +DW5 C4 C3 H10 120.391 1.50 +DW5 N1 C2 C2A 117.358 1.50 +DW5 N1 C2 C3 121.659 1.50 +DW5 C2A C2 C3 120.983 1.50 +DW5 C1A N1 C2 118.821 1.50 +DW5 C10 C1A N1 118.453 1.50 +DW5 C10 C1A C4A 119.168 1.50 +DW5 N1 C1A C4A 122.380 1.50 +DW5 N10 C10 C6A 122.380 1.50 +DW5 N10 C10 C1A 118.453 1.50 +DW5 C6A C10 C1A 119.168 1.50 +DW5 C9 N10 C10 118.821 1.50 +DW5 C9A C9 C8 120.983 1.50 +DW5 C9A C9 N10 117.358 1.50 +DW5 C8 C9 N10 121.659 1.50 +DW5 C9 C8 C7 119.769 1.50 +DW5 C9 C8 H11 119.839 1.50 +DW5 C7 C8 H11 120.391 1.50 +DW5 C2 C2A H12 109.746 1.51 +DW5 C2 C2A H13 109.746 1.51 +DW5 C2 C2A H14 109.746 1.51 +DW5 H12 C2A H13 109.327 3.00 +DW5 H12 C2A H14 109.327 3.00 +DW5 H13 C2A H14 109.327 3.00 +DW5 C9 C9A H15 109.746 1.51 +DW5 C9 C9A H16 109.746 1.51 +DW5 C9 C9A H17 109.746 1.51 +DW5 H15 C9A H16 109.327 3.00 +DW5 H15 C9A H17 109.327 3.00 +DW5 H16 C9A H17 109.327 3.00 +DW5 C11 PT C12 90.0 5.0 +DW5 C11 PT N1 90.0 5.0 +DW5 C11 PT N10 90.0 5.0 +DW5 C12 PT N1 90.0 5.0 +DW5 C12 PT N10 180.0 5.0 +DW5 N1 PT N10 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +DW5 const_0 C10 C1A N1 C2 180.000 0.0 1 +DW5 const_1 N10 C10 C1A N1 0.000 0.0 1 +DW5 const_2 C6A C10 N10 C9 0.000 0.0 1 +DW5 const_3 C9A C9 N10 C10 180.000 0.0 1 +DW5 const_4 C7 C8 C9 C9A 180.000 0.0 1 +DW5 sp2_sp3_1 C8 C9 C9A H15 150.000 20.0 6 +DW5 const_5 C6A C7 C8 C9 0.000 0.0 1 +DW5 const_6 C10 C6A C7 C8 0.000 0.0 1 +DW5 const_7 N10 C10 C6A C7 0.000 0.0 1 +DW5 const_8 C5 C6 C6A C7 180.000 0.0 1 +DW5 const_9 C4A C5 C6 C6A 0.000 0.0 1 +DW5 const_10 C1A C4A C5 C6 0.000 0.0 1 +DW5 const_11 C10 C1A C4A C5 0.000 0.0 1 +DW5 const_12 C3 C4 C4A C1A 0.000 0.0 1 +DW5 const_13 C2 C3 C4 C4A 0.000 0.0 1 +DW5 const_14 C2A C2 C3 C4 180.000 0.0 1 +DW5 const_15 C2A C2 N1 C1A 180.000 0.0 1 +DW5 sp2_sp3_2 N1 C2 C2A H12 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +DW5 plan-4 PT 0.060 +DW5 plan-4 N10 0.060 +DW5 plan-4 C9 0.060 +DW5 plan-4 C10 0.060 +DW5 plan-5 PT 0.060 +DW5 plan-5 N1 0.060 +DW5 plan-5 C1A 0.060 +DW5 plan-5 C2 0.060 +DW5 plan-1 C10 0.020 +DW5 plan-1 C1A 0.020 +DW5 plan-1 C2 0.020 +DW5 plan-1 C2A 0.020 +DW5 plan-1 C3 0.020 +DW5 plan-1 C4 0.020 +DW5 plan-1 C4A 0.020 +DW5 plan-1 C5 0.020 +DW5 plan-1 H10 0.020 +DW5 plan-1 H9 0.020 +DW5 plan-1 N1 0.020 +DW5 plan-2 C10 0.020 +DW5 plan-2 C1A 0.020 +DW5 plan-2 C4 0.020 +DW5 plan-2 C4A 0.020 +DW5 plan-2 C5 0.020 +DW5 plan-2 C6 0.020 +DW5 plan-2 C6A 0.020 +DW5 plan-2 C7 0.020 +DW5 plan-2 H7 0.020 +DW5 plan-2 H8 0.020 +DW5 plan-2 N1 0.020 +DW5 plan-2 N10 0.020 +DW5 plan-3 C10 0.020 +DW5 plan-3 C1A 0.020 +DW5 plan-3 C6 0.020 +DW5 plan-3 C6A 0.020 +DW5 plan-3 C7 0.020 +DW5 plan-3 C8 0.020 +DW5 plan-3 C9 0.020 +DW5 plan-3 C9A 0.020 +DW5 plan-3 H11 0.020 +DW5 plan-3 H6 0.020 +DW5 plan-3 N10 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +DW5 ring-1 C4A YES +DW5 ring-1 C4 YES +DW5 ring-1 C3 YES +DW5 ring-1 C2 YES +DW5 ring-1 N1 YES +DW5 ring-1 C1A YES +DW5 ring-2 C6A YES +DW5 ring-2 C6 YES +DW5 ring-2 C5 YES +DW5 ring-2 C4A YES +DW5 ring-2 C1A YES +DW5 ring-2 C10 YES +DW5 ring-3 C7 YES +DW5 ring-3 C6A YES +DW5 ring-3 C10 YES +DW5 ring-3 N10 YES +DW5 ring-3 C9 YES +DW5 ring-3 C8 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +DW5 acedrg 311 'dictionary generator' +DW5 'acedrg_database' 12 'data source' +DW5 rdkit 2019.09.1 'Chemoinformatics tool' +DW5 servalcat 0.4.93 'optimization tool' +DW5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/d/DWC.cif b/d/DWC.cif index 347bab7c29..b2df879cce 100644 --- a/d/DWC.cif +++ b/d/DWC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level DWC DWC "PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(CO) COMPLEX" NON-POLYMER 43 30 . data_comp_DWC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,50 +20,50 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -DWC OS OS OS OS 3.00 18.107 -36.644 -4.675 -DWC O9 O9 O O 0 21.406 -40.552 0.717 -DWC C1 C1 C CR5 0 20.604 -39.635 0.764 -DWC C2 C2 C CR56 0 20.030 -38.833 -0.350 -DWC C3 C3 C CR66 0 20.233 -38.888 -1.766 -DWC C4 C4 C CR16 0 21.095 -39.802 -2.406 -DWC C5 C5 C CR16 0 21.223 -39.776 -3.769 -DWC C6 C6 C CR16 0 20.477 -38.827 -4.481 -DWC C7 C7 C CR66 0 19.526 -37.973 -2.564 -DWC N21 N21 N NRD6 0 19.655 -37.952 -3.919 -DWC C22 C22 C CR56 0 18.648 -37.038 -1.955 -DWC N19 N19 N NRD5 -1 17.903 -36.096 -2.616 -DWC C17 C17 C CR15 0 16.316 -36.588 -4.829 -DWC C16 C16 C CR15 0 16.849 -37.862 -5.151 -DWC C14 C14 C CR15 0 17.840 -37.682 -6.148 -DWC C13 C13 C CR15 0 17.921 -36.297 -6.441 -DWC C12 C12 C CR15 -1 16.979 -35.621 -5.626 -DWC C10 C10 C C -1 19.722 -35.312 -4.414 -DWC O11 O11 O O 1 20.801 -34.415 -4.239 -DWC N20 N20 N NR15 0 20.051 -39.147 1.936 -DWC C31 C31 C CR5 0 19.176 -38.106 1.694 -DWC O8 O8 O O 0 18.569 -37.516 2.570 -DWC C30 C30 C CR56 0 19.150 -37.890 0.219 -DWC C29 C29 C CR56 0 18.452 -36.984 -0.592 -DWC C28 C28 C CR56 0 17.503 -35.918 -0.360 -DWC C23 C23 C CR56 0 17.187 -35.394 -1.636 -DWC C24 C24 C CR16 0 16.292 -34.343 -1.780 -DWC C25 C25 C CR16 0 15.713 -33.818 -0.649 -DWC C26 C26 C CR6 0 16.014 -34.326 0.621 -DWC O15 O15 O OH1 0 15.380 -33.728 1.681 -DWC C27 C27 C CR16 0 16.904 -35.371 0.774 -DWC H4 H4 H H 0 21.580 -40.424 -1.894 -DWC H5 H5 H H 0 21.793 -40.377 -4.216 -DWC H6 H6 H H 0 20.563 -38.808 -5.419 -DWC H17 H17 H H 0 15.641 -36.415 -4.196 -DWC H16 H16 H H 0 16.589 -38.682 -4.771 -DWC H14 H14 H H 0 18.354 -38.362 -6.547 -DWC H13 H13 H H 0 18.498 -35.897 -7.068 -DWC H12 H12 H H 0 16.821 -34.694 -5.615 -DWC HN20 HN20 H H 0 20.240 -39.466 2.736 -DWC H24 H24 H H 0 16.086 -33.999 -2.631 -DWC H25 H25 H H 0 15.101 -33.103 -0.728 -DWC HO15 HO15 H H 0 15.619 -34.097 2.421 -DWC H27 H27 H H 0 17.104 -35.709 1.622 +DWC OS OS OS OS 3.00 18.059 -36.587 -4.690 +DWC O9 O9 O O 0 21.560 -40.455 0.832 +DWC C1 C1 C CR5 0 20.735 -39.558 0.874 +DWC C2 C2 C CR56 0 20.082 -38.833 -0.248 +DWC C3 C3 C CR66 0 20.214 -38.957 -1.670 +DWC C4 C4 C CR16 0 21.064 -39.872 -2.323 +DWC C5 C5 C CR16 0 21.108 -39.901 -3.693 +DWC C6 C6 C CR16 0 20.292 -39.004 -4.400 +DWC C7 C7 C CR66 0 19.439 -38.102 -2.466 +DWC N21 N21 N NRD6 1 19.480 -38.129 -3.824 +DWC C22 C22 C CR56 0 18.571 -37.167 -1.857 +DWC N19 N19 N NRD5 -1 17.783 -36.299 -2.557 +DWC C17 C17 C CR15 0 16.296 -36.383 -4.972 +DWC C16 C16 C CR15 0 16.779 -37.660 -5.356 +DWC C14 C14 C CR15 0 17.866 -37.467 -6.246 +DWC C13 C13 C CR15 0 18.055 -36.072 -6.411 +DWC C12 C12 C CR15 -1 17.084 -35.402 -5.624 +DWC C10 C10 C C -1 19.754 -35.390 -4.191 +DWC O11 O11 O O 1 20.723 -34.706 -3.907 +DWC N20 N20 N NR15 0 20.229 -39.022 2.047 +DWC C31 C31 C CR5 0 19.310 -38.020 1.799 +DWC O8 O8 O O 0 18.727 -37.397 2.670 +DWC C30 C30 C CR56 0 19.203 -37.883 0.321 +DWC C29 C29 C CR56 0 18.436 -37.038 -0.494 +DWC C28 C28 C CR56 0 17.463 -35.983 -0.305 +DWC C23 C23 C CR56 0 17.081 -35.549 -1.600 +DWC C24 C24 C CR16 0 16.150 -34.535 -1.773 +DWC C25 C25 C CR16 0 15.603 -33.954 -0.654 +DWC C26 C26 C CR6 0 15.969 -34.371 0.632 +DWC O15 O15 O OH1 0 15.361 -33.724 1.678 +DWC C27 C27 C CR16 0 16.895 -35.381 0.816 +DWC H4 H4 H H 0 21.597 -40.459 -1.816 +DWC H5 H5 H H 0 21.668 -40.504 -4.149 +DWC H6 H6 H H 0 20.322 -39.023 -5.341 +DWC H17 H17 H H 0 15.578 -36.217 -4.387 +DWC H16 H16 H H 0 16.438 -38.489 -5.071 +DWC H14 H14 H H 0 18.373 -38.146 -6.655 +DWC H13 H13 H H 0 18.709 -35.663 -6.949 +DWC H12 H12 H H 0 16.982 -34.470 -5.548 +DWC HN20 HN20 H H 0 20.468 -39.293 2.851 +DWC H24 H24 H H 0 15.901 -34.251 -2.635 +DWC H25 H25 H H 0 14.967 -33.262 -0.752 +DWC HO15 HO15 H H 0 15.639 -34.037 2.429 +DWC H27 H27 H H 0 17.139 -35.657 1.675 loop_ _chem_comp_tree.comp_id @@ -182,20 +181,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -DWC C13 OS SING n 2.11 0.14 2.11 0.14 -DWC C14 OS SING n 2.11 0.14 2.11 0.14 -DWC C12 OS SING n 2.11 0.14 2.11 0.14 -DWC C16 OS SING n 2.11 0.14 2.11 0.14 -DWC C17 OS SING n 2.11 0.14 2.11 0.14 -DWC C10 OS SING n 2.11 0.14 2.11 0.14 -DWC OS N21 SING n 2.06 0.08 2.06 0.08 -DWC OS N19 SING n 2.06 0.08 2.06 0.08 +DWC C13 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C14 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C12 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C16 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C17 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC C10 OS SINGLE n 2.11 0.14 2.11 0.14 +DWC OS N21 SINGLE n 2.06 0.08 2.06 0.08 +DWC OS N19 SINGLE n 2.06 0.08 2.06 0.08 DWC C14 C13 DOUBLE y 1.411 0.0182 1.411 0.0182 DWC C13 C12 SINGLE y 1.411 0.0182 1.411 0.0182 DWC C16 C14 SINGLE y 1.411 0.0182 1.411 0.0182 DWC C17 C12 SINGLE y 1.411 0.0182 1.411 0.0182 DWC C17 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 -DWC C10 O11 TRIPLE n 1.414 0.0200 1.414 0.0200 +DWC C10 O11 TRIPLE n 1.220 0.0200 1.220 0.0200 DWC C6 N21 DOUBLE y 1.325 0.0100 1.325 0.0100 DWC C5 C6 SINGLE y 1.402 0.0103 1.402 0.0103 DWC C7 N21 SINGLE y 1.360 0.0100 1.360 0.0100 @@ -244,107 +243,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -DWC OS C10 O11 180.00 5.0 -DWC C2 C1 O9 128.654 1.50 -DWC C2 C1 N20 106.743 1.50 -DWC O9 C1 N20 124.604 1.50 -DWC C3 C2 C30 120.697 3.00 -DWC C3 C2 C1 131.416 1.50 -DWC C30 C2 C1 107.887 2.09 -DWC C7 C3 C4 119.004 2.14 -DWC C7 C3 C2 117.689 1.50 -DWC C4 C3 C2 123.307 1.50 -DWC C5 C4 C3 120.295 1.50 -DWC C5 C4 H4 120.331 1.50 -DWC C3 C4 H4 119.373 1.50 -DWC C6 C5 C4 118.366 1.50 -DWC C6 C5 H5 120.722 1.50 -DWC C4 C5 H5 120.912 1.50 -DWC N21 C6 C5 124.081 1.50 -DWC N21 C6 H6 117.794 1.50 -DWC C5 C6 H6 118.125 1.50 -DWC N21 C7 C22 119.534 1.59 -DWC N21 C7 C3 121.056 1.50 -DWC C22 C7 C3 119.410 1.96 -DWC C6 N21 C7 117.197 1.50 -DWC N19 C22 C7 129.570 3.00 -DWC N19 C22 C29 108.793 2.03 -DWC C7 C22 C29 121.638 1.50 -DWC C22 N19 C23 105.929 1.50 -DWC C12 C17 C16 108.000 1.50 -DWC C12 C17 H17 126.000 2.30 -DWC C16 C17 H17 126.000 2.30 -DWC C14 C16 C17 108.000 1.50 -DWC C14 C16 H16 126.000 2.30 -DWC C17 C16 H16 126.000 2.30 -DWC C13 C14 C16 108.000 1.50 -DWC C13 C14 H14 126.000 2.30 -DWC C16 C14 H14 126.000 2.30 -DWC C14 C13 C12 108.000 1.50 -DWC C14 C13 H13 126.000 2.30 -DWC C12 C13 H13 126.000 2.30 -DWC C13 C12 C17 108.000 1.50 -DWC C13 C12 H12 126.000 2.30 -DWC C17 C12 H12 126.000 2.30 -DWC C1 N20 C31 111.136 1.50 -DWC C1 N20 HN20 124.179 3.00 -DWC C31 N20 HN20 124.685 1.50 -DWC C30 C31 N20 106.348 1.50 -DWC C30 C31 O8 128.332 1.50 -DWC N20 C31 O8 125.320 2.97 -DWC C29 C30 C2 120.445 1.92 -DWC C29 C30 C31 131.668 1.50 -DWC C2 C30 C31 107.887 2.09 -DWC C22 C29 C28 107.675 3.00 -DWC C22 C29 C30 120.121 3.00 -DWC C28 C29 C30 132.204 3.00 -DWC C23 C28 C29 107.621 3.00 -DWC C23 C28 C27 119.574 1.50 -DWC C29 C28 C27 132.804 1.94 -DWC N19 C23 C24 129.542 1.53 -DWC N19 C23 C28 109.982 3.00 -DWC C24 C23 C28 120.476 1.50 -DWC C23 C24 C25 118.215 1.50 -DWC C23 C24 H24 120.888 1.50 -DWC C25 C24 H24 120.897 1.50 -DWC C24 C25 C26 121.096 1.50 -DWC C24 C25 H25 119.565 1.50 -DWC C26 C25 H25 119.339 1.50 -DWC C25 C26 C27 122.037 3.00 -DWC C25 C26 O15 118.820 3.00 -DWC C27 C26 O15 119.143 3.00 -DWC C26 O15 HO15 109.369 1.50 -DWC C28 C27 C26 118.602 1.50 -DWC C28 C27 H27 120.366 1.50 -DWC C26 C27 H27 121.031 1.50 -DWC C16 OS C14 49.116 5.0 -DWC C16 OS C13 84.521 5.0 -DWC C16 OS C12 84.523 5.0 -DWC C16 OS N21 99.522 5.0 -DWC C16 OS N19 110.212 5.0 -DWC C16 OS C17 49.119 5.0 -DWC C16 OS C10 171.521 5.0 -DWC C14 OS C13 49.119 5.0 -DWC C14 OS C12 84.521 5.0 -DWC C14 OS N21 92.478 5.0 -DWC C14 OS N19 154.756 5.0 -DWC C14 OS C17 84.52 5.0 -DWC C14 OS C10 123.523 5.0 -DWC C13 OS C12 49.116 5.0 -DWC C13 OS N21 123.523 5.0 -DWC C13 OS N19 154.756 5.0 -DWC C13 OS C17 84.52 5.0 -DWC C13 OS C10 92.478 5.0 -DWC C12 OS N21 171.521 5.0 -DWC C12 OS N19 110.212 5.0 -DWC C12 OS C17 49.119 5.0 -DWC C12 OS C10 99.522 5.0 -DWC N21 OS N19 75.522 5.0 -DWC N21 OS C17 138.591 5.0 -DWC N21 OS C10 75.521 5.0 -DWC N19 OS C17 90.0 5.0 -DWC N19 OS C10 75.522 5.0 -DWC C17 OS C10 138.591 5.0 +DWC OS C10 O11 180.00 5.0 +DWC OS N21 C6 121.4015 5.0 +DWC OS N21 C7 121.4015 5.0 +DWC OS N19 C22 127.0355 5.0 +DWC OS N19 C23 127.0355 5.0 +DWC C2 C1 O9 128.654 1.50 +DWC C2 C1 N20 106.743 1.50 +DWC O9 C1 N20 124.604 1.50 +DWC C3 C2 C30 120.697 3.00 +DWC C3 C2 C1 131.416 1.50 +DWC C30 C2 C1 107.887 2.09 +DWC C7 C3 C4 119.004 2.14 +DWC C7 C3 C2 117.689 1.50 +DWC C4 C3 C2 123.307 1.50 +DWC C5 C4 C3 120.295 1.50 +DWC C5 C4 H4 120.331 1.50 +DWC C3 C4 H4 119.373 1.50 +DWC C6 C5 C4 118.366 1.50 +DWC C6 C5 H5 120.722 1.50 +DWC C4 C5 H5 120.912 1.50 +DWC N21 C6 C5 124.081 1.50 +DWC N21 C6 H6 117.794 1.50 +DWC C5 C6 H6 118.125 1.50 +DWC N21 C7 C22 119.534 1.59 +DWC N21 C7 C3 121.056 1.50 +DWC C22 C7 C3 119.410 1.96 +DWC C6 N21 C7 117.197 1.50 +DWC N19 C22 C7 129.570 3.00 +DWC N19 C22 C29 108.793 2.03 +DWC C7 C22 C29 121.638 1.50 +DWC C22 N19 C23 105.929 1.50 +DWC C12 C17 C16 108.000 1.50 +DWC C12 C17 H17 126.000 2.30 +DWC C16 C17 H17 126.000 2.30 +DWC C14 C16 C17 108.000 1.50 +DWC C14 C16 H16 126.000 2.30 +DWC C17 C16 H16 126.000 2.30 +DWC C13 C14 C16 108.000 1.50 +DWC C13 C14 H14 126.000 2.30 +DWC C16 C14 H14 126.000 2.30 +DWC C14 C13 C12 108.000 1.50 +DWC C14 C13 H13 126.000 2.30 +DWC C12 C13 H13 126.000 2.30 +DWC C13 C12 C17 108.000 1.50 +DWC C13 C12 H12 126.000 2.30 +DWC C17 C12 H12 126.000 2.30 +DWC C1 N20 C31 111.136 1.50 +DWC C1 N20 HN20 124.179 3.00 +DWC C31 N20 HN20 124.685 1.50 +DWC C30 C31 N20 106.348 1.50 +DWC C30 C31 O8 128.332 1.50 +DWC N20 C31 O8 125.320 2.97 +DWC C29 C30 C2 120.445 1.92 +DWC C29 C30 C31 131.668 1.50 +DWC C2 C30 C31 107.887 2.09 +DWC C22 C29 C28 107.675 3.00 +DWC C22 C29 C30 120.121 3.00 +DWC C28 C29 C30 132.204 3.00 +DWC C23 C28 C29 107.621 3.00 +DWC C23 C28 C27 119.574 1.50 +DWC C29 C28 C27 132.804 1.94 +DWC N19 C23 C24 129.542 1.53 +DWC N19 C23 C28 109.982 3.00 +DWC C24 C23 C28 120.476 1.50 +DWC C23 C24 C25 118.215 1.50 +DWC C23 C24 H24 120.888 1.50 +DWC C25 C24 H24 120.897 1.50 +DWC C24 C25 C26 121.096 1.50 +DWC C24 C25 H25 119.565 1.50 +DWC C26 C25 H25 119.339 1.50 +DWC C25 C26 C27 122.037 3.00 +DWC C25 C26 O15 118.820 3.00 +DWC C27 C26 O15 119.143 3.00 +DWC C26 O15 HO15 109.369 1.50 +DWC C28 C27 C26 118.602 1.50 +DWC C28 C27 H27 120.366 1.50 +DWC C26 C27 H27 121.031 1.50 +DWC C16 OS C14 49.12 5.0 +DWC C16 OS C13 84.52 5.0 +DWC C16 OS C12 84.52 5.0 +DWC C16 OS N21 99.52 5.0 +DWC C16 OS N19 110.21 5.0 +DWC C16 OS C17 49.12 5.0 +DWC C16 OS C10 171.52 5.0 +DWC C14 OS C13 49.12 5.0 +DWC C14 OS C12 84.52 5.0 +DWC C14 OS N21 92.48 5.0 +DWC C14 OS N19 154.76 5.0 +DWC C14 OS C17 84.52 5.0 +DWC C14 OS C10 123.52 5.0 +DWC C13 OS C12 49.12 5.0 +DWC C13 OS N21 123.52 5.0 +DWC C13 OS N19 154.76 5.0 +DWC C13 OS C17 84.52 5.0 +DWC C13 OS C10 92.48 5.0 +DWC C12 OS N21 171.52 5.0 +DWC C12 OS N19 110.21 5.0 +DWC C12 OS C17 49.12 5.0 +DWC C12 OS C10 99.52 5.0 +DWC N21 OS N19 75.52 5.0 +DWC N21 OS C17 138.59 5.0 +DWC N21 OS C10 75.52 5.0 +DWC N19 OS C17 90.0 5.0 +DWC N19 OS C10 75.52 5.0 +DWC C17 OS C10 138.59 5.0 loop_ _chem_comp_tor.comp_id @@ -356,133 +359,116 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -DWC const_35 C28 C23 N19 C22 0.000 0.0 1 -DWC const_93 C14 C16 C17 C12 0.000 0.0 1 -DWC const_96 H16 C16 C17 H17 0.000 0.0 1 -DWC const_sp2_sp2_1 C13 C12 C17 C16 0.000 0.0 1 -DWC const_sp2_sp2_4 H12 C12 C17 H17 0.000 0.0 1 -DWC const_13 C13 C14 C16 C17 0.000 0.0 1 -DWC const_16 H14 C14 C16 H16 0.000 0.0 1 -DWC const_sp2_sp2_9 C12 C13 C14 C16 0.000 0.0 1 -DWC const_12 H13 C13 C14 H14 0.000 0.0 1 -DWC const_sp2_sp2_5 C17 C12 C13 C14 0.000 0.0 1 -DWC const_sp2_sp2_8 H12 C12 C13 H13 0.000 0.0 1 -DWC sp2_sp2_29 C30 C31 N20 C1 0.000 5.0 1 -DWC sp2_sp2_32 O8 C31 N20 HN20 0.000 5.0 1 -DWC sp2_sp2_25 C2 C30 C31 N20 0.000 5.0 1 -DWC sp2_sp2_28 C29 C30 C31 O8 0.000 5.0 1 -DWC sp2_sp2_107 C2 C1 N20 C31 0.000 5.0 1 -DWC sp2_sp2_110 O9 C1 N20 HN20 0.000 5.0 1 -DWC sp2_sp2_17 N20 C1 C2 C30 0.000 5.0 1 -DWC sp2_sp2_20 O9 C1 C2 C3 0.000 5.0 1 -DWC const_61 C22 C29 C30 C2 0.000 0.0 1 -DWC const_64 C28 C29 C30 C31 0.000 0.0 1 -DWC const_41 C23 C28 C29 C22 0.000 0.0 1 -DWC const_44 C27 C28 C29 C30 0.000 0.0 1 -DWC const_37 N19 C23 C28 C29 0.000 0.0 1 -DWC const_40 C24 C23 C28 C27 0.000 0.0 1 -DWC const_101 C26 C27 C28 C23 0.000 0.0 1 -DWC const_104 H27 C27 C28 C29 0.000 0.0 1 -DWC const_65 C28 C23 C24 C25 0.000 0.0 1 -DWC const_68 N19 C23 C24 H24 0.000 0.0 1 -DWC const_69 C23 C24 C25 C26 0.000 0.0 1 -DWC const_72 H24 C24 C25 H25 0.000 0.0 1 -DWC const_73 C24 C25 C26 C27 0.000 0.0 1 -DWC const_76 H25 C25 C26 O15 0.000 0.0 1 -DWC sp2_sp2_105 C25 C26 O15 HO15 180.000 5.0 2 -DWC const_77 C25 C26 C27 C28 0.000 0.0 1 -DWC const_80 O15 C26 C27 H27 0.000 0.0 1 -DWC const_21 C3 C2 C30 C29 0.000 0.0 1 -DWC const_24 C1 C2 C30 C31 0.000 0.0 1 -DWC const_45 C30 C2 C3 C7 0.000 0.0 1 -DWC const_48 C1 C2 C3 C4 0.000 0.0 1 -DWC const_97 C7 C3 C4 C5 0.000 0.0 1 -DWC const_100 C2 C3 C4 H4 0.000 0.0 1 -DWC const_49 C4 C3 C7 N21 0.000 0.0 1 -DWC const_52 C2 C3 C7 C22 0.000 0.0 1 -DWC const_89 C3 C4 C5 C6 0.000 0.0 1 -DWC const_92 H4 C4 C5 H5 0.000 0.0 1 -DWC const_85 C4 C5 C6 N21 0.000 0.0 1 -DWC const_88 H5 C5 C6 H6 0.000 0.0 1 -DWC const_83 C5 C6 N21 C7 0.000 0.0 1 -DWC const_81 C3 C7 N21 C6 0.000 0.0 1 -DWC const_53 C29 C22 C7 C3 0.000 0.0 1 -DWC const_56 N19 C22 C7 N21 0.000 0.0 1 -DWC const_33 C29 C22 N19 C23 0.000 0.0 1 -DWC const_57 N19 C22 C29 C28 0.000 0.0 1 -DWC const_60 C7 C22 C29 C30 0.000 0.0 1 +DWC const_0 C24 C23 N19 C22 180.000 0.0 1 +DWC const_1 C14 C16 C17 C12 0.000 0.0 1 +DWC const_2 C13 C12 C17 C16 0.000 0.0 1 +DWC const_3 C13 C14 C16 C17 0.000 0.0 1 +DWC const_4 C12 C13 C14 C16 0.000 0.0 1 +DWC const_5 C17 C12 C13 C14 0.000 0.0 1 +DWC sp2_sp2_1 O8 C31 N20 C1 180.000 5.0 1 +DWC sp2_sp2_2 C29 C30 C31 O8 0.000 5.0 1 +DWC sp2_sp2_3 O9 C1 N20 C31 180.000 5.0 1 +DWC sp2_sp2_4 O9 C1 C2 C3 0.000 5.0 1 +DWC const_6 C22 C29 C30 C2 0.000 0.0 1 +DWC const_7 C23 C28 C29 C22 0.000 0.0 1 +DWC const_8 N19 C23 C28 C29 0.000 0.0 1 +DWC const_9 C26 C27 C28 C23 0.000 0.0 1 +DWC const_10 N19 C23 C24 C25 180.000 0.0 1 +DWC const_11 C23 C24 C25 C26 0.000 0.0 1 +DWC const_12 C24 C25 C26 O15 180.000 0.0 1 +DWC sp2_sp2_5 C25 C26 O15 HO15 180.000 5.0 2 +DWC const_13 O15 C26 C27 C28 180.000 0.0 1 +DWC const_14 C3 C2 C30 C29 0.000 0.0 1 +DWC const_15 C30 C2 C3 C7 0.000 0.0 1 +DWC const_16 C7 C3 C4 C5 0.000 0.0 1 +DWC const_17 C4 C3 C7 N21 0.000 0.0 1 +DWC const_18 C3 C4 C5 C6 0.000 0.0 1 +DWC const_19 C4 C5 C6 N21 0.000 0.0 1 +DWC const_20 C5 C6 N21 C7 0.000 0.0 1 +DWC const_21 C22 C7 N21 C6 180.000 0.0 1 +DWC const_22 N19 C22 C7 N21 0.000 0.0 1 +DWC const_23 C7 C22 N19 C23 180.000 0.0 1 +DWC const_24 N19 C22 C29 C28 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -DWC plan-1 C22 0.020 -DWC plan-1 C23 0.020 -DWC plan-1 C24 0.020 -DWC plan-1 C27 0.020 -DWC plan-1 C28 0.020 -DWC plan-1 C29 0.020 -DWC plan-1 C30 0.020 -DWC plan-1 C7 0.020 -DWC plan-1 N19 0.020 -DWC plan-2 C12 0.020 -DWC plan-2 C13 0.020 -DWC plan-2 C14 0.020 -DWC plan-2 C16 0.020 -DWC plan-2 C17 0.020 -DWC plan-2 H12 0.020 -DWC plan-2 H13 0.020 -DWC plan-2 H14 0.020 -DWC plan-2 H16 0.020 -DWC plan-2 H17 0.020 -DWC plan-3 C1 0.020 -DWC plan-3 C2 0.020 -DWC plan-3 C22 0.020 -DWC plan-3 C28 0.020 -DWC plan-3 C29 0.020 -DWC plan-3 C3 0.020 -DWC plan-3 C30 0.020 -DWC plan-3 C31 0.020 -DWC plan-3 C4 0.020 -DWC plan-3 C7 0.020 -DWC plan-3 N19 0.020 -DWC plan-3 N21 0.020 -DWC plan-4 C23 0.020 -DWC plan-4 C24 0.020 -DWC plan-4 C25 0.020 -DWC plan-4 C26 0.020 -DWC plan-4 C27 0.020 -DWC plan-4 C28 0.020 -DWC plan-4 C29 0.020 -DWC plan-4 H24 0.020 -DWC plan-4 H25 0.020 -DWC plan-4 H27 0.020 -DWC plan-4 N19 0.020 -DWC plan-4 O15 0.020 -DWC plan-5 C2 0.020 -DWC plan-5 C22 0.020 -DWC plan-5 C3 0.020 -DWC plan-5 C4 0.020 -DWC plan-5 C5 0.020 -DWC plan-5 C6 0.020 -DWC plan-5 C7 0.020 -DWC plan-5 H4 0.020 -DWC plan-5 H5 0.020 -DWC plan-5 H6 0.020 -DWC plan-5 N21 0.020 -DWC plan-6 C1 0.020 -DWC plan-6 C2 0.020 -DWC plan-6 N20 0.020 -DWC plan-6 O9 0.020 -DWC plan-7 C1 0.020 -DWC plan-7 C31 0.020 -DWC plan-7 HN20 0.020 -DWC plan-7 N20 0.020 -DWC plan-8 C30 0.020 -DWC plan-8 C31 0.020 -DWC plan-8 N20 0.020 -DWC plan-8 O8 0.020 +DWC plan-9 OS 0.060 +DWC plan-9 N21 0.060 +DWC plan-9 C6 0.060 +DWC plan-9 C7 0.060 +DWC plan-10 OS 0.060 +DWC plan-10 N19 0.060 +DWC plan-10 C22 0.060 +DWC plan-10 C23 0.060 +DWC plan-1 C22 0.020 +DWC plan-1 C23 0.020 +DWC plan-1 C24 0.020 +DWC plan-1 C27 0.020 +DWC plan-1 C28 0.020 +DWC plan-1 C29 0.020 +DWC plan-1 C30 0.020 +DWC plan-1 C7 0.020 +DWC plan-1 N19 0.020 +DWC plan-2 C12 0.020 +DWC plan-2 C13 0.020 +DWC plan-2 C14 0.020 +DWC plan-2 C16 0.020 +DWC plan-2 C17 0.020 +DWC plan-2 H12 0.020 +DWC plan-2 H13 0.020 +DWC plan-2 H14 0.020 +DWC plan-2 H16 0.020 +DWC plan-2 H17 0.020 +DWC plan-3 C1 0.020 +DWC plan-3 C2 0.020 +DWC plan-3 C22 0.020 +DWC plan-3 C28 0.020 +DWC plan-3 C29 0.020 +DWC plan-3 C3 0.020 +DWC plan-3 C30 0.020 +DWC plan-3 C31 0.020 +DWC plan-3 C4 0.020 +DWC plan-3 C7 0.020 +DWC plan-3 N19 0.020 +DWC plan-3 N21 0.020 +DWC plan-4 C23 0.020 +DWC plan-4 C24 0.020 +DWC plan-4 C25 0.020 +DWC plan-4 C26 0.020 +DWC plan-4 C27 0.020 +DWC plan-4 C28 0.020 +DWC plan-4 C29 0.020 +DWC plan-4 H24 0.020 +DWC plan-4 H25 0.020 +DWC plan-4 H27 0.020 +DWC plan-4 N19 0.020 +DWC plan-4 O15 0.020 +DWC plan-5 C2 0.020 +DWC plan-5 C22 0.020 +DWC plan-5 C3 0.020 +DWC plan-5 C4 0.020 +DWC plan-5 C5 0.020 +DWC plan-5 C6 0.020 +DWC plan-5 C7 0.020 +DWC plan-5 H4 0.020 +DWC plan-5 H5 0.020 +DWC plan-5 H6 0.020 +DWC plan-5 N21 0.020 +DWC plan-6 C1 0.020 +DWC plan-6 C2 0.020 +DWC plan-6 N20 0.020 +DWC plan-6 O9 0.020 +DWC plan-7 C1 0.020 +DWC plan-7 C31 0.020 +DWC plan-7 HN20 0.020 +DWC plan-7 N20 0.020 +DWC plan-8 C30 0.020 +DWC plan-8 C31 0.020 +DWC plan-8 N20 0.020 +DWC plan-8 O8 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -528,14 +514,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -DWC acedrg 290 "dictionary generator" -DWC acedrg_database 12 "data source" -DWC rdkit 2019.09.1 "Chemoinformatics tool" -DWC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -DWC servalcat 0.4.62 'optimization tool' +DWC acedrg 311 'dictionary generator' +DWC 'acedrg_database' 12 'data source' +DWC rdkit 2019.09.1 'Chemoinformatics tool' +DWC servalcat 0.4.93 'optimization tool' +DWC metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/E3D.cif b/e/E3D.cif index b8d5761f61..3f29e28c10 100644 --- a/e/E3D.cif +++ b/e/E3D.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level E3D E3D dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium NON-POLYMER 23 13 . data_comp_E3D - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,30 +20,30 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E3D RU1 RU1 RU RU 3.00 9.192 -9.177 -5.175 -E3D C1 C1 C CSP -1 9.146 -8.202 -6.837 -E3D C2 C2 C CH3 0 7.614 -6.725 -5.431 -E3D C3 C3 C CH3 0 11.483 -8.238 -7.856 -E3D C4 C4 C CR56 0 9.423 -6.900 -8.611 -E3D C5 C5 C CR56 0 8.289 -6.455 -7.903 -E3D C6 C6 C CR16 0 7.405 -5.530 -8.458 -E3D C7 C7 C CR16 0 7.702 -5.073 -9.731 -E3D C8 C8 C CR16 0 8.825 -5.514 -10.431 -E3D C9 C9 C CR16 0 9.708 -6.434 -9.894 -E3D N1 N1 N NH0 0 10.062 -7.805 -7.767 -E3D N2 N2 N NH0 1 8.324 -7.125 -6.681 -E3D CL1 CL1 CL CL -1 10.346 -11.063 -5.943 -E3D CL2 CL2 CL CL -1 7.242 -10.345 -5.731 -E3D H1 H1 H H 0 7.395 -7.517 -4.915 -E3D H2 H2 H H 0 6.798 -6.251 -5.657 -E3D H3 H3 H H 0 8.189 -6.145 -4.904 -E3D H4 H4 H H 0 11.809 -8.465 -6.970 -E3D H5 H5 H H 0 12.019 -7.517 -8.224 -E3D H6 H6 H H 0 11.549 -9.016 -8.434 -E3D H7 H7 H H 0 6.647 -5.228 -7.992 -E3D H8 H8 H H 0 7.127 -4.447 -10.134 -E3D H9 H9 H H 0 8.988 -5.178 -11.294 -E3D H10 H10 H H 0 10.464 -6.726 -10.371 +E3D RU1 RU1 RU RU 3.00 9.391 -9.343 -5.198 +E3D C1 C1 C CR5 -1 9.184 -8.056 -6.688 +E3D C2 C2 C CH3 0 7.085 -7.063 -5.733 +E3D C3 C3 C CH3 0 11.181 -8.620 -8.101 +E3D C4 C4 C CR56 0 9.375 -6.900 -8.576 +E3D C5 C5 C CR56 0 8.233 -6.467 -7.915 +E3D C6 C6 C CR16 0 7.416 -5.471 -8.446 +E3D C7 C7 C CR16 0 7.799 -4.937 -9.664 +E3D C8 C8 C CR16 0 8.943 -5.371 -10.326 +E3D C9 C9 C CR16 0 9.757 -6.360 -9.802 +E3D N1 N1 N NR5 0 9.955 -7.876 -7.807 +E3D N2 N2 N NR5 1 8.130 -7.182 -6.752 +E3D CL1 CL1 CL CL -1 10.396 -11.298 -6.002 +E3D CL2 CL2 CL CL -1 7.521 -10.636 -5.755 +E3D H1 H1 H H 0 7.094 -7.846 -5.163 +E3D H2 H2 H H 0 6.221 -6.988 -6.163 +E3D H3 H3 H H 0 7.248 -6.273 -5.196 +E3D H4 H4 H H 0 11.568 -8.947 -7.274 +E3D H5 H5 H H 0 11.817 -8.039 -8.544 +E3D H6 H6 H H 0 10.973 -9.370 -8.678 +E3D H7 H7 H H 0 6.641 -5.173 -8.005 +E3D H8 H8 H H 0 7.270 -4.262 -10.052 +E3D H9 H9 H H 0 9.172 -4.984 -11.153 +E3D H10 H10 H H 0 10.529 -6.648 -10.255 loop_ _chem_comp_acedrg.comp_id @@ -84,27 +83,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E3D C1 RU1 SING n 1.9 0.05 1.9 0.05 -E3D CL1 RU1 SING n 2.34 0.01 2.34 0.01 -E3D CL2 RU1 SING n 2.34 0.01 2.34 0.01 +E3D C1 RU1 SINGLE n 1.9 0.05 1.9 0.05 +E3D CL1 RU1 SINGLE n 2.34 0.01 2.34 0.01 +E3D CL2 RU1 SINGLE n 2.34 0.01 2.34 0.01 E3D C8 C9 SINGLE y 1.384 0.0100 1.384 0.0100 E3D C7 C8 DOUBLE y 1.394 0.0142 1.394 0.0142 -E3D C4 C9 DOUBLE y 1.393 0.0100 1.393 0.0100 +E3D C4 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 E3D C6 C7 SINGLE y 1.384 0.0100 1.384 0.0100 -E3D C4 C5 SINGLE y 1.410 0.0117 1.410 0.0117 -E3D C4 N1 SINGLE n 1.391 0.0100 1.391 0.0100 -E3D C5 C6 DOUBLE y 1.393 0.0100 1.393 0.0100 -E3D C3 N1 SINGLE n 1.483 0.0200 1.483 0.0200 -E3D C5 N2 SINGLE n 1.391 0.0100 1.391 0.0100 -E3D C1 N1 SINGLE n 1.362 0.0113 1.362 0.0113 -E3D C1 N2 DOUBLE n 1.362 0.0113 1.362 0.0113 -E3D C2 N2 SINGLE n 1.483 0.0200 1.483 0.0200 -E3D C2 H1 SINGLE n 1.092 0.0100 0.971 0.0160 -E3D C2 H2 SINGLE n 1.092 0.0100 0.971 0.0160 -E3D C2 H3 SINGLE n 1.092 0.0100 0.971 0.0160 -E3D C3 H4 SINGLE n 1.092 0.0100 0.971 0.0160 -E3D C3 H5 SINGLE n 1.092 0.0100 0.971 0.0160 -E3D C3 H6 SINGLE n 1.092 0.0100 0.971 0.0160 +E3D C4 C5 SINGLE y 1.389 0.0102 1.389 0.0102 +E3D C4 N1 SINGLE y 1.364 0.0189 1.364 0.0189 +E3D C5 C6 DOUBLE y 1.391 0.0100 1.391 0.0100 +E3D C3 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +E3D C5 N2 SINGLE y 1.364 0.0189 1.364 0.0189 +E3D C1 N1 SINGLE y 1.362 0.0200 1.362 0.0200 +E3D C1 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +E3D C2 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +E3D C2 H1 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C2 H2 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C2 H3 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C3 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C3 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +E3D C3 H6 SINGLE n 1.092 0.0100 0.969 0.0150 E3D C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 E3D C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 E3D C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 @@ -117,46 +116,48 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E3D N1 C1 N2 106.078 3.00 -E3D N2 C2 H1 109.437 1.50 -E3D N2 C2 H2 109.437 1.50 -E3D N2 C2 H3 109.437 1.50 -E3D H1 C2 H2 109.440 1.50 -E3D H1 C2 H3 109.440 1.50 -E3D H2 C2 H3 109.440 1.50 -E3D N1 C3 H4 109.437 1.50 -E3D N1 C3 H5 109.437 1.50 -E3D N1 C3 H6 109.437 1.50 -E3D H4 C3 H5 109.440 1.50 -E3D H4 C3 H6 109.440 1.50 -E3D H5 C3 H6 109.440 1.50 -E3D C9 C4 C5 121.734 1.50 -E3D C9 C4 N1 129.965 3.00 -E3D C5 C4 N1 108.300 3.00 -E3D C4 C5 C6 121.734 1.50 -E3D C4 C5 N2 108.300 3.00 -E3D C6 C5 N2 129.965 3.00 -E3D C7 C6 C5 116.544 1.50 -E3D C7 C6 H7 121.614 1.50 -E3D C5 C6 H7 121.842 1.50 -E3D C8 C7 C6 121.722 1.50 -E3D C8 C7 H8 119.293 1.50 -E3D C6 C7 H8 118.985 1.50 -E3D C9 C8 C7 121.722 1.50 -E3D C9 C8 H9 118.985 1.50 -E3D C7 C8 H9 119.293 1.50 -E3D C8 C9 C4 116.544 1.50 -E3D C8 C9 H10 121.614 1.50 -E3D C4 C9 H10 121.842 1.50 -E3D C4 N1 C3 124.613 2.32 -E3D C4 N1 C1 108.661 3.00 -E3D C3 N1 C1 126.726 3.00 -E3D C5 N2 C1 108.661 3.00 -E3D C5 N2 C2 124.613 2.32 -E3D C1 N2 C2 126.726 3.00 -E3D CL1 RU1 C1 90.0 5.0 -E3D CL1 RU1 CL2 90.0 5.0 -E3D C1 RU1 CL2 90.0 5.0 +E3D RU1 C1 N1 126.0405 5.0 +E3D RU1 C1 N2 126.0405 5.0 +E3D N1 C1 N2 107.919 3.00 +E3D N2 C2 H1 109.437 1.50 +E3D N2 C2 H2 109.437 1.50 +E3D N2 C2 H3 109.437 1.50 +E3D H1 C2 H2 109.440 1.50 +E3D H1 C2 H3 109.440 1.50 +E3D H2 C2 H3 109.440 1.50 +E3D N1 C3 H4 109.437 1.50 +E3D N1 C3 H5 109.437 1.50 +E3D N1 C3 H6 109.437 1.50 +E3D H4 C3 H5 109.440 1.50 +E3D H4 C3 H6 109.440 1.50 +E3D H5 C3 H6 109.440 1.50 +E3D C9 C4 C5 121.734 1.50 +E3D C9 C4 N1 130.144 3.00 +E3D C5 C4 N1 108.121 3.00 +E3D C4 C5 C6 121.734 1.50 +E3D C4 C5 N2 108.121 3.00 +E3D C6 C5 N2 130.144 3.00 +E3D C7 C6 C5 116.544 1.50 +E3D C7 C6 H7 121.614 1.50 +E3D C5 C6 H7 121.842 1.50 +E3D C8 C7 C6 121.722 1.50 +E3D C8 C7 H8 119.293 1.50 +E3D C6 C7 H8 118.985 1.50 +E3D C9 C8 C7 121.722 1.50 +E3D C9 C8 H9 118.985 1.50 +E3D C7 C8 H9 119.293 1.50 +E3D C8 C9 C4 116.544 1.50 +E3D C8 C9 H10 121.614 1.50 +E3D C4 C9 H10 121.842 1.50 +E3D C4 N1 C3 127.223 2.32 +E3D C4 N1 C1 107.919 3.00 +E3D C3 N1 C1 124.858 3.00 +E3D C5 N2 C1 107.919 3.00 +E3D C5 N2 C2 127.223 2.32 +E3D C1 N2 C2 124.858 3.00 +E3D CL1 RU1 C1 90.0 5.0 +E3D CL1 RU1 CL2 90.0 5.0 +E3D C1 RU1 CL2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -168,52 +169,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E3D other_tor_4 N1 C1 N2 C2 180.000 20.0 1 -E3D other_tor_2 N2 C1 N1 C3 180.000 20.0 1 -E3D sp2_sp3_7 C5 N2 C2 H1 150.000 20.0 6 -E3D sp2_sp3_1 C4 N1 C3 H4 150.000 20.0 6 -E3D const_sp2_sp2_5 C9 C4 C5 C6 0.000 0.0 1 -E3D const_sp2_sp2_8 N1 C4 C5 N2 0.000 0.0 1 -E3D const_13 C5 C4 C9 C8 0.000 0.0 1 -E3D const_16 N1 C4 C9 H10 0.000 0.0 1 -E3D sp2_sp2_1 C5 C4 N1 C1 0.000 5.0 1 -E3D sp2_sp2_4 C9 C4 N1 C3 0.000 5.0 1 -E3D sp2_sp2_9 C4 C5 N2 C1 0.000 5.0 1 -E3D sp2_sp2_12 C6 C5 N2 C2 0.000 5.0 1 -E3D const_29 C4 C5 C6 C7 0.000 0.0 1 -E3D const_32 N2 C5 C6 H7 0.000 0.0 1 -E3D const_25 C5 C6 C7 C8 0.000 0.0 1 -E3D const_28 H7 C6 C7 H8 0.000 0.0 1 -E3D const_21 C6 C7 C8 C9 0.000 0.0 1 -E3D const_24 H8 C7 C8 H9 0.000 0.0 1 -E3D const_17 C7 C8 C9 C4 0.000 0.0 1 -E3D const_20 H9 C8 C9 H10 0.000 0.0 1 +E3D const_0 N1 C1 N2 C2 180.000 0.0 1 +E3D const_1 N2 C1 N1 C3 180.000 0.0 1 +E3D sp2_sp3_1 C5 N2 C2 H1 150.000 20.0 6 +E3D sp2_sp3_2 C4 N1 C3 H4 150.000 20.0 6 +E3D const_2 C9 C4 C5 C6 0.000 0.0 1 +E3D const_3 C5 C4 C9 C8 0.000 0.0 1 +E3D const_4 C9 C4 N1 C3 0.000 0.0 1 +E3D const_5 C4 C5 N2 C2 180.000 0.0 1 +E3D const_6 C4 C5 C6 C7 0.000 0.0 1 +E3D const_7 C5 C6 C7 C8 0.000 0.0 1 +E3D const_8 C6 C7 C8 C9 0.000 0.0 1 +E3D const_9 C7 C8 C9 C4 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +E3D plan-3 RU1 0.060 +E3D plan-3 C1 0.060 +E3D plan-3 N1 0.060 +E3D plan-3 N2 0.060 +E3D plan-1 C1 0.020 +E3D plan-1 C2 0.020 +E3D plan-1 C3 0.020 E3D plan-1 C4 0.020 E3D plan-1 C5 0.020 E3D plan-1 C6 0.020 -E3D plan-1 C7 0.020 -E3D plan-1 C8 0.020 E3D plan-1 C9 0.020 -E3D plan-1 H10 0.020 -E3D plan-1 H7 0.020 -E3D plan-1 H8 0.020 -E3D plan-1 H9 0.020 E3D plan-1 N1 0.020 E3D plan-1 N2 0.020 -E3D plan-2 C1 0.020 -E3D plan-2 C3 0.020 E3D plan-2 C4 0.020 +E3D plan-2 C5 0.020 +E3D plan-2 C6 0.020 +E3D plan-2 C7 0.020 +E3D plan-2 C8 0.020 +E3D plan-2 C9 0.020 +E3D plan-2 H10 0.020 +E3D plan-2 H7 0.020 +E3D plan-2 H8 0.020 +E3D plan-2 H9 0.020 E3D plan-2 N1 0.020 -E3D plan-3 C1 0.020 -E3D plan-3 C2 0.020 -E3D plan-3 C5 0.020 -E3D plan-3 N2 0.020 +E3D plan-2 N2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -237,14 +235,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -E3D acedrg 289 "dictionary generator" -E3D acedrg_database 12 "data source" -E3D rdkit 2019.09.1 "Chemoinformatics tool" -E3D servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E3D servalcat 0.4.62 'optimization tool' +E3D acedrg 311 'dictionary generator' +E3D 'acedrg_database' 12 'data source' +E3D rdkit 2019.09.1 'Chemoinformatics tool' +E3D servalcat 0.4.93 'optimization tool' +E3D metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/E43.cif b/e/E43.cif index a0b299b684..224d2d9490 100644 --- a/e/E43.cif +++ b/e/E43.cif @@ -13,64 +13,65 @@ data_comp_E43 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E43 O1 O O -2.00 -24.389 -21.876 2.122 -E43 W1 W W 0.00 -25.347 -20.964 0.992 -E43 O2 O O -2.00 -26.602 -23.102 -2.180 -E43 W2 W W 0.00 -26.517 -21.613 -1.285 -E43 O3 O O -2.00 -29.313 -21.285 1.591 -E43 W3 W W 0.00 -27.956 -20.645 0.710 -E43 O4 O O -2.00 -27.714 -15.202 -3.491 -E43 W4 W W 0.00 -27.476 -16.681 -2.605 -E43 O5 O O -2.00 -28.148 -19.998 -4.786 -E43 W5 W W 0.00 -27.710 -19.221 -3.292 -E43 O6 O O -2.00 -30.861 -18.172 -1.014 -E43 W6 W W 0.00 -29.146 -18.254 -1.296 -E43 O7 O O -2.00 -23.420 -15.717 -3.029 -E43 W7 W W 0.00 -24.178 -17.076 -2.251 -E43 O8 O O -2.00 -21.648 -19.283 -0.026 -E43 W8 W W 0.00 -23.236 -18.965 -0.662 -E43 O9 O O -2.00 -23.862 -20.511 -4.328 -E43 W9 W W 0.00 -24.408 -19.616 -2.939 -E43 O10 O O -2.00 -24.012 -17.699 3.255 -E43 W10 W W 0.00 -25.056 -17.752 1.864 -E43 O11 O O -2.00 -25.785 -14.133 0.260 -E43 W11 W W 0.00 -25.995 -15.860 0.274 -E43 O12 O O -2.00 -28.935 -17.108 2.727 -E43 W12 W W 0.00 -27.662 -17.435 1.587 -E43 O13 O O -2.00 -23.840 -18.110 -3.617 -E43 O14 O O -2.00 -27.393 -15.731 1.313 -E43 O15 O O -2.00 -22.703 -17.479 -1.407 -E43 O16 O O -2.00 -28.997 -19.704 -0.332 -E43 O17 O O -2.00 -25.428 -22.314 -0.113 -E43 O18 O O -2.00 -25.750 -16.640 -2.878 -E43 O19 O O -2.00 -24.747 -16.084 -0.930 -E43 O20 O O -2.00 -26.978 -15.816 -1.170 -E43 O21 O O -2.00 -23.923 -20.312 0.214 -E43 O22 O O -2.00 -22.932 -19.953 -2.070 -E43 O23 O O -2.00 -29.147 -16.703 -2.098 -E43 O24 O O -2.00 -29.372 -19.178 -2.760 -E43 O25 O O -2.00 -26.477 -17.568 2.862 -E43 O26 O O -2.00 -27.428 -20.757 -2.507 -E43 O27 O O -2.00 -28.794 -17.537 0.259 -E43 O28 O O -2.00 -27.754 -17.642 -4.037 -E43 O29 O O -2.00 -25.151 -19.496 1.921 -E43 O30 O O -2.00 -27.965 -22.003 -0.389 -E43 O31 O O -2.00 -24.859 -16.038 1.588 -E43 O32 O O -2.00 -27.995 -19.150 1.614 -E43 O33 O O -2.00 -26.004 -19.412 -3.621 -E43 O34 O O -2.00 -25.200 -21.022 -2.270 -E43 O35 O O -2.00 -23.725 -18.147 0.803 -E43 O36 O O -2.00 -26.826 -21.372 1.826 -E43 O37 O O -2.00 -27.506 -18.252 -1.867 -E43 O38 O O -2.00 -24.673 -18.591 -1.563 -E43 O39 O O -2.00 -26.234 -17.547 0.606 -E43 O40 O O -2.00 -26.483 -20.305 -0.144 +E43 O1 O1 O O -2.00 -24.389 -21.876 2.122 +E43 W1 W1 W W 0.00 -25.347 -20.964 0.992 +E43 O2 O2 O O -2.00 -26.602 -23.102 -2.180 +E43 W2 W2 W W 0.00 -26.517 -21.613 -1.285 +E43 O3 O3 O O -2.00 -29.313 -21.285 1.591 +E43 W3 W3 W W 0.00 -27.956 -20.645 0.710 +E43 O4 O4 O O -2.00 -27.714 -15.202 -3.491 +E43 W4 W4 W W 0.00 -27.476 -16.681 -2.605 +E43 O5 O5 O O -2.00 -28.148 -19.998 -4.786 +E43 W5 W5 W W 0.00 -27.710 -19.221 -3.292 +E43 O6 O6 O O -2.00 -30.861 -18.172 -1.014 +E43 W6 W6 W W 0.00 -29.146 -18.254 -1.296 +E43 O7 O7 O O -2.00 -23.420 -15.717 -3.029 +E43 W7 W7 W W 0.00 -24.178 -17.076 -2.251 +E43 O8 O8 O O -2.00 -21.648 -19.283 -0.026 +E43 W8 W8 W W 0.00 -23.236 -18.965 -0.662 +E43 O9 O9 O O -2.00 -23.862 -20.511 -4.328 +E43 W9 W9 W W 0.00 -24.408 -19.616 -2.939 +E43 O10 O10 O O -2.00 -24.012 -17.699 3.255 +E43 W10 W10 W W 0.00 -25.056 -17.752 1.864 +E43 O11 O11 O O -2.00 -25.785 -14.133 0.260 +E43 W11 W11 W W 0.00 -25.995 -15.860 0.274 +E43 O12 O12 O O -2.00 -28.935 -17.108 2.727 +E43 W12 W12 W W 0.00 -27.662 -17.435 1.587 +E43 O13 O13 O O -2.00 -23.840 -18.110 -3.617 +E43 O14 O14 O O -2.00 -27.393 -15.731 1.313 +E43 O15 O15 O O -2.00 -22.703 -17.479 -1.407 +E43 O16 O16 O O -2.00 -28.997 -19.704 -0.332 +E43 O17 O17 O O -2.00 -25.428 -22.314 -0.113 +E43 O18 O18 O O -2.00 -25.750 -16.640 -2.878 +E43 O19 O19 O O -2.00 -24.747 -16.084 -0.930 +E43 O20 O20 O O -2.00 -26.978 -15.816 -1.170 +E43 O21 O21 O O -2.00 -23.923 -20.312 0.214 +E43 O22 O22 O O -2.00 -22.932 -19.953 -2.070 +E43 O23 O23 O O -2.00 -29.147 -16.703 -2.098 +E43 O24 O24 O O -2.00 -29.372 -19.178 -2.760 +E43 O25 O25 O O -2.00 -26.477 -17.568 2.862 +E43 O26 O26 O O -2.00 -27.428 -20.757 -2.507 +E43 O27 O27 O O -2.00 -28.794 -17.537 0.259 +E43 O28 O28 O O -2.00 -27.754 -17.642 -4.037 +E43 O29 O29 O O -2.00 -25.151 -19.496 1.921 +E43 O30 O30 O O -2.00 -27.965 -22.003 -0.389 +E43 O31 O31 O O -2.00 -24.859 -16.038 1.588 +E43 O32 O32 O O -2.00 -27.995 -19.150 1.614 +E43 O33 O33 O O -2.00 -26.004 -19.412 -3.621 +E43 O34 O34 O O -2.00 -25.200 -21.022 -2.270 +E43 O35 O35 O O -2.00 -23.725 -18.147 0.803 +E43 O36 O36 O O -2.00 -26.826 -21.372 1.826 +E43 O37 O37 O O -2.00 -27.506 -18.252 -1.867 +E43 O38 O38 O O -2.00 -24.673 -18.591 -1.563 +E43 O39 O39 O O -2.00 -26.234 -17.547 0.606 +E43 O40 O40 O O -2.00 -26.483 -20.305 -0.144 loop_ _chem_comp_bond.comp_id @@ -159,11 +160,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -E43 acedrg 302 'dictionary generator' +E43 acedrg 311 'dictionary generator' E43 'acedrg_database' 12 'data source' E43 rdkit 2019.09.1 'Chemoinformatics tool' -E43 servalcat 0.4.92 'optimization tool' -E43 metalCoord 0.1.51 'metal coordination analysis' +E43 metalCoord 0.1.63 'metal coordination analysis' +E43 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -172,183 +173,183 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E43 O17 W1 O40 89.679 6.998 -E43 O17 W1 O1 89.679 6.998 -E43 O17 W1 O36 89.679 6.998 -E43 O17 W1 O29 168.941 8.321 -E43 O17 W1 O21 89.679 6.998 -E43 O40 W1 O1 168.941 8.321 -E43 O40 W1 O36 89.679 6.998 -E43 O40 W1 O29 89.679 6.998 -E43 O40 W1 O21 89.679 6.998 -E43 O1 W1 O36 89.679 6.998 -E43 O1 W1 O29 89.679 6.998 -E43 O1 W1 O21 89.679 6.998 -E43 O36 W1 O29 89.679 6.998 -E43 O36 W1 O21 168.317 7.426 -E43 O29 W1 O21 89.679 6.998 -E43 O25 W10 O29 89.679 6.998 -E43 O25 W10 O39 89.679 6.998 -E43 O25 W10 O10 89.679 6.998 -E43 O25 W10 O31 89.679 6.998 -E43 O25 W10 O35 168.941 8.321 -E43 O29 W10 O39 89.679 6.998 -E43 O29 W10 O10 89.679 6.998 -E43 O29 W10 O31 168.941 8.321 -E43 O29 W10 O35 89.679 6.998 -E43 O39 W10 O10 168.317 7.426 -E43 O39 W10 O31 89.679 6.998 -E43 O39 W10 O35 89.679 6.998 -E43 O10 W10 O31 89.679 6.998 -E43 O10 W10 O35 89.679 6.998 -E43 O31 W10 O35 89.679 6.998 -E43 O19 W11 O20 89.679 6.998 -E43 O19 W11 O39 89.679 6.998 -E43 O19 W11 O31 89.679 6.998 -E43 O19 W11 O14 168.941 8.321 -E43 O19 W11 O11 89.679 6.998 -E43 O20 W11 O39 89.679 6.998 -E43 O20 W11 O31 168.941 8.321 -E43 O20 W11 O14 89.679 6.998 -E43 O20 W11 O11 89.679 6.998 -E43 O39 W11 O31 89.679 6.998 -E43 O39 W11 O14 89.679 6.998 -E43 O39 W11 O11 168.317 7.426 -E43 O31 W11 O14 89.679 6.998 -E43 O31 W11 O11 89.679 6.998 -E43 O14 W11 O11 89.679 6.998 -E43 O12 W12 O25 89.679 6.998 -E43 O12 W12 O27 89.679 6.998 -E43 O12 W12 O32 89.679 6.998 -E43 O12 W12 O39 168.941 8.321 -E43 O12 W12 O14 89.679 6.998 -E43 O25 W12 O27 168.941 8.321 -E43 O25 W12 O32 89.679 6.998 -E43 O25 W12 O39 89.679 6.998 -E43 O25 W12 O14 89.679 6.998 -E43 O27 W12 O32 89.679 6.998 -E43 O27 W12 O39 89.679 6.998 -E43 O27 W12 O14 89.679 6.998 -E43 O32 W12 O39 89.679 6.998 -E43 O32 W12 O14 168.317 7.426 -E43 O39 W12 O14 89.679 6.998 -E43 O2 W2 O17 89.679 6.998 -E43 O2 W2 O26 89.679 6.998 -E43 O2 W2 O30 89.679 6.998 -E43 O2 W2 O34 89.679 6.998 -E43 O2 W2 O40 168.941 8.321 -E43 O17 W2 O26 168.941 8.321 -E43 O17 W2 O30 89.679 6.998 -E43 O17 W2 O34 89.679 6.998 -E43 O17 W2 O40 89.679 6.998 -E43 O26 W2 O30 89.679 6.998 -E43 O26 W2 O34 89.679 6.998 -E43 O26 W2 O40 89.679 6.998 -E43 O30 W2 O34 168.317 7.426 -E43 O30 W2 O40 89.679 6.998 -E43 O34 W2 O40 89.679 6.998 -E43 O30 W3 O16 89.679 6.998 -E43 O30 W3 O40 89.679 6.998 -E43 O30 W3 O3 89.679 6.998 -E43 O30 W3 O36 89.679 6.998 -E43 O30 W3 O32 168.941 8.321 -E43 O16 W3 O40 89.679 6.998 -E43 O16 W3 O3 89.679 6.998 -E43 O16 W3 O36 168.941 8.321 -E43 O16 W3 O32 89.679 6.998 -E43 O40 W3 O3 168.317 7.426 -E43 O40 W3 O36 89.679 6.998 -E43 O40 W3 O32 89.679 6.998 -E43 O3 W3 O36 89.679 6.998 -E43 O3 W3 O32 89.679 6.998 -E43 O36 W3 O32 89.679 6.998 -E43 O23 W4 O28 89.679 6.998 -E43 O23 W4 O37 89.679 6.998 -E43 O23 W4 O18 168.941 8.321 -E43 O23 W4 O4 89.679 6.998 -E43 O23 W4 O20 89.679 6.998 -E43 O28 W4 O37 89.679 6.998 -E43 O28 W4 O18 89.679 6.998 -E43 O28 W4 O4 89.679 6.998 -E43 O28 W4 O20 168.941 8.321 -E43 O37 W4 O18 89.679 6.998 -E43 O37 W4 O4 168.317 7.426 -E43 O37 W4 O20 89.679 6.998 -E43 O18 W4 O4 89.679 6.998 -E43 O18 W4 O20 89.679 6.998 -E43 O4 W4 O20 89.679 6.998 -E43 O5 W5 O26 89.679 6.998 -E43 O5 W5 O24 89.679 6.998 -E43 O5 W5 O28 89.679 6.998 -E43 O5 W5 O33 89.679 6.998 -E43 O5 W5 O37 168.941 8.321 -E43 O26 W5 O24 89.679 6.998 -E43 O26 W5 O28 168.941 8.321 -E43 O26 W5 O33 89.679 6.998 -E43 O26 W5 O37 89.679 6.998 -E43 O24 W5 O28 89.679 6.998 -E43 O24 W5 O33 168.317 7.426 -E43 O24 W5 O37 89.679 6.998 -E43 O28 W5 O33 89.679 6.998 -E43 O28 W5 O37 89.679 6.998 -E43 O33 W5 O37 89.679 6.998 -E43 O6 W6 O16 89.679 6.998 -E43 O6 W6 O23 89.679 6.998 -E43 O6 W6 O24 89.679 6.998 -E43 O6 W6 O37 168.941 8.321 -E43 O6 W6 O27 89.679 6.998 -E43 O16 W6 O23 168.941 8.321 -E43 O16 W6 O24 89.679 6.998 -E43 O16 W6 O37 89.679 6.998 -E43 O16 W6 O27 89.679 6.998 -E43 O23 W6 O24 89.679 6.998 -E43 O23 W6 O37 89.679 6.998 -E43 O23 W6 O27 89.679 6.998 -E43 O24 W6 O37 89.679 6.998 -E43 O24 W6 O27 168.317 7.426 -E43 O37 W6 O27 89.679 6.998 -E43 O13 W7 O15 89.679 6.998 -E43 O13 W7 O18 89.679 6.998 -E43 O13 W7 O19 168.941 8.321 -E43 O13 W7 O38 89.679 6.998 -E43 O13 W7 O7 89.679 6.998 -E43 O15 W7 O18 168.941 8.321 -E43 O15 W7 O19 89.679 6.998 -E43 O15 W7 O38 89.679 6.998 -E43 O15 W7 O7 89.679 6.998 -E43 O18 W7 O19 89.679 6.998 -E43 O18 W7 O38 89.679 6.998 -E43 O18 W7 O7 89.679 6.998 -E43 O19 W7 O38 89.679 6.998 -E43 O19 W7 O7 89.679 6.998 -E43 O38 W7 O7 168.317 7.426 -E43 O8 W8 O15 89.679 6.998 -E43 O8 W8 O22 89.679 6.998 -E43 O8 W8 O38 168.941 8.321 -E43 O8 W8 O21 89.679 6.998 -E43 O8 W8 O35 89.679 6.998 -E43 O15 W8 O22 89.679 6.998 -E43 O15 W8 O38 89.679 6.998 -E43 O15 W8 O21 168.941 8.321 -E43 O15 W8 O35 89.679 6.998 -E43 O22 W8 O38 89.679 6.998 -E43 O22 W8 O21 89.679 6.998 -E43 O22 W8 O35 168.317 7.426 -E43 O38 W8 O21 89.679 6.998 -E43 O38 W8 O35 89.679 6.998 -E43 O21 W8 O35 89.679 6.998 -E43 O34 W9 O9 89.679 6.998 -E43 O34 W9 O33 89.679 6.998 -E43 O34 W9 O13 168.941 8.321 -E43 O34 W9 O22 89.679 6.998 -E43 O34 W9 O38 89.679 6.998 -E43 O9 W9 O33 89.679 6.998 -E43 O9 W9 O13 89.679 6.998 -E43 O9 W9 O22 89.679 6.998 -E43 O9 W9 O38 168.941 8.321 -E43 O33 W9 O13 89.679 6.998 -E43 O33 W9 O22 168.317 7.426 -E43 O33 W9 O38 89.679 6.998 -E43 O13 W9 O22 89.679 6.998 -E43 O13 W9 O38 89.679 6.998 -E43 O22 W9 O38 89.679 6.998 +E43 O17 W1 O40 89.68 7.0 +E43 O17 W1 O1 89.68 7.0 +E43 O17 W1 O36 89.68 7.0 +E43 O17 W1 O29 168.94 8.32 +E43 O17 W1 O21 89.68 7.0 +E43 O40 W1 O1 168.94 8.32 +E43 O40 W1 O36 89.68 7.0 +E43 O40 W1 O29 89.68 7.0 +E43 O40 W1 O21 89.68 7.0 +E43 O1 W1 O36 89.68 7.0 +E43 O1 W1 O29 89.68 7.0 +E43 O1 W1 O21 89.68 7.0 +E43 O36 W1 O29 89.68 7.0 +E43 O36 W1 O21 168.32 7.43 +E43 O29 W1 O21 89.68 7.0 +E43 O25 W10 O29 89.68 7.0 +E43 O25 W10 O39 89.68 7.0 +E43 O25 W10 O10 89.68 7.0 +E43 O25 W10 O31 89.68 7.0 +E43 O25 W10 O35 168.94 8.32 +E43 O29 W10 O39 89.68 7.0 +E43 O29 W10 O10 89.68 7.0 +E43 O29 W10 O31 168.94 8.32 +E43 O29 W10 O35 89.68 7.0 +E43 O39 W10 O10 168.32 7.43 +E43 O39 W10 O31 89.68 7.0 +E43 O39 W10 O35 89.68 7.0 +E43 O10 W10 O31 89.68 7.0 +E43 O10 W10 O35 89.68 7.0 +E43 O31 W10 O35 89.68 7.0 +E43 O19 W11 O20 89.68 7.0 +E43 O19 W11 O39 89.68 7.0 +E43 O19 W11 O31 89.68 7.0 +E43 O19 W11 O14 168.94 8.32 +E43 O19 W11 O11 89.68 7.0 +E43 O20 W11 O39 89.68 7.0 +E43 O20 W11 O31 168.94 8.32 +E43 O20 W11 O14 89.68 7.0 +E43 O20 W11 O11 89.68 7.0 +E43 O39 W11 O31 89.68 7.0 +E43 O39 W11 O14 89.68 7.0 +E43 O39 W11 O11 168.32 7.43 +E43 O31 W11 O14 89.68 7.0 +E43 O31 W11 O11 89.68 7.0 +E43 O14 W11 O11 89.68 7.0 +E43 O12 W12 O25 89.68 7.0 +E43 O12 W12 O27 89.68 7.0 +E43 O12 W12 O32 89.68 7.0 +E43 O12 W12 O39 168.94 8.32 +E43 O12 W12 O14 89.68 7.0 +E43 O25 W12 O27 168.94 8.32 +E43 O25 W12 O32 89.68 7.0 +E43 O25 W12 O39 89.68 7.0 +E43 O25 W12 O14 89.68 7.0 +E43 O27 W12 O32 89.68 7.0 +E43 O27 W12 O39 89.68 7.0 +E43 O27 W12 O14 89.68 7.0 +E43 O32 W12 O39 89.68 7.0 +E43 O32 W12 O14 168.32 7.43 +E43 O39 W12 O14 89.68 7.0 +E43 O2 W2 O17 89.68 7.0 +E43 O2 W2 O26 89.68 7.0 +E43 O2 W2 O30 89.68 7.0 +E43 O2 W2 O34 89.68 7.0 +E43 O2 W2 O40 168.94 8.32 +E43 O17 W2 O26 168.94 8.32 +E43 O17 W2 O30 89.68 7.0 +E43 O17 W2 O34 89.68 7.0 +E43 O17 W2 O40 89.68 7.0 +E43 O26 W2 O30 89.68 7.0 +E43 O26 W2 O34 89.68 7.0 +E43 O26 W2 O40 89.68 7.0 +E43 O30 W2 O34 168.32 7.43 +E43 O30 W2 O40 89.68 7.0 +E43 O34 W2 O40 89.68 7.0 +E43 O30 W3 O16 89.68 7.0 +E43 O30 W3 O40 89.68 7.0 +E43 O30 W3 O3 89.68 7.0 +E43 O30 W3 O36 89.68 7.0 +E43 O30 W3 O32 168.94 8.32 +E43 O16 W3 O40 89.68 7.0 +E43 O16 W3 O3 89.68 7.0 +E43 O16 W3 O36 168.94 8.32 +E43 O16 W3 O32 89.68 7.0 +E43 O40 W3 O3 168.32 7.43 +E43 O40 W3 O36 89.68 7.0 +E43 O40 W3 O32 89.68 7.0 +E43 O3 W3 O36 89.68 7.0 +E43 O3 W3 O32 89.68 7.0 +E43 O36 W3 O32 89.68 7.0 +E43 O23 W4 O28 89.68 7.0 +E43 O23 W4 O37 89.68 7.0 +E43 O23 W4 O18 168.94 8.32 +E43 O23 W4 O4 89.68 7.0 +E43 O23 W4 O20 89.68 7.0 +E43 O28 W4 O37 89.68 7.0 +E43 O28 W4 O18 89.68 7.0 +E43 O28 W4 O4 89.68 7.0 +E43 O28 W4 O20 168.94 8.32 +E43 O37 W4 O18 89.68 7.0 +E43 O37 W4 O4 168.32 7.43 +E43 O37 W4 O20 89.68 7.0 +E43 O18 W4 O4 89.68 7.0 +E43 O18 W4 O20 89.68 7.0 +E43 O4 W4 O20 89.68 7.0 +E43 O5 W5 O26 89.68 7.0 +E43 O5 W5 O24 89.68 7.0 +E43 O5 W5 O28 89.68 7.0 +E43 O5 W5 O33 89.68 7.0 +E43 O5 W5 O37 168.94 8.32 +E43 O26 W5 O24 89.68 7.0 +E43 O26 W5 O28 168.94 8.32 +E43 O26 W5 O33 89.68 7.0 +E43 O26 W5 O37 89.68 7.0 +E43 O24 W5 O28 89.68 7.0 +E43 O24 W5 O33 168.32 7.43 +E43 O24 W5 O37 89.68 7.0 +E43 O28 W5 O33 89.68 7.0 +E43 O28 W5 O37 89.68 7.0 +E43 O33 W5 O37 89.68 7.0 +E43 O6 W6 O16 89.68 7.0 +E43 O6 W6 O23 89.68 7.0 +E43 O6 W6 O24 89.68 7.0 +E43 O6 W6 O37 168.94 8.32 +E43 O6 W6 O27 89.68 7.0 +E43 O16 W6 O23 168.94 8.32 +E43 O16 W6 O24 89.68 7.0 +E43 O16 W6 O37 89.68 7.0 +E43 O16 W6 O27 89.68 7.0 +E43 O23 W6 O24 89.68 7.0 +E43 O23 W6 O37 89.68 7.0 +E43 O23 W6 O27 89.68 7.0 +E43 O24 W6 O37 89.68 7.0 +E43 O24 W6 O27 168.32 7.43 +E43 O37 W6 O27 89.68 7.0 +E43 O13 W7 O15 89.68 7.0 +E43 O13 W7 O18 89.68 7.0 +E43 O13 W7 O19 168.94 8.32 +E43 O13 W7 O38 89.68 7.0 +E43 O13 W7 O7 89.68 7.0 +E43 O15 W7 O18 168.94 8.32 +E43 O15 W7 O19 89.68 7.0 +E43 O15 W7 O38 89.68 7.0 +E43 O15 W7 O7 89.68 7.0 +E43 O18 W7 O19 89.68 7.0 +E43 O18 W7 O38 89.68 7.0 +E43 O18 W7 O7 89.68 7.0 +E43 O19 W7 O38 89.68 7.0 +E43 O19 W7 O7 89.68 7.0 +E43 O38 W7 O7 168.32 7.43 +E43 O8 W8 O15 89.68 7.0 +E43 O8 W8 O22 89.68 7.0 +E43 O8 W8 O38 168.94 8.32 +E43 O8 W8 O21 89.68 7.0 +E43 O8 W8 O35 89.68 7.0 +E43 O15 W8 O22 89.68 7.0 +E43 O15 W8 O38 89.68 7.0 +E43 O15 W8 O21 168.94 8.32 +E43 O15 W8 O35 89.68 7.0 +E43 O22 W8 O38 89.68 7.0 +E43 O22 W8 O21 89.68 7.0 +E43 O22 W8 O35 168.32 7.43 +E43 O38 W8 O21 89.68 7.0 +E43 O38 W8 O35 89.68 7.0 +E43 O21 W8 O35 89.68 7.0 +E43 O34 W9 O9 89.68 7.0 +E43 O34 W9 O33 89.68 7.0 +E43 O34 W9 O13 168.94 8.32 +E43 O34 W9 O22 89.68 7.0 +E43 O34 W9 O38 89.68 7.0 +E43 O9 W9 O33 89.68 7.0 +E43 O9 W9 O13 89.68 7.0 +E43 O9 W9 O22 89.68 7.0 +E43 O9 W9 O38 168.94 8.32 +E43 O33 W9 O13 89.68 7.0 +E43 O33 W9 O22 168.32 7.43 +E43 O33 W9 O38 89.68 7.0 +E43 O13 W9 O22 89.68 7.0 +E43 O13 W9 O38 89.68 7.0 +E43 O22 W9 O38 89.68 7.0 diff --git a/e/E52.cif b/e/E52.cif index 93ed3c3a33..18c810c442 100644 --- a/e/E52.cif +++ b/e/E52.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level E52 E52 "Methylated Ruthenium Pyridocarbazole" NON-POLYMER 64 41 . data_comp_E52 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,71 +20,71 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -E52 RU RU RU RU 4.00 48.398 18.758 33.280 -E52 C1 C1 C CR6 0 51.559 15.777 29.102 -E52 C2 C2 C CR16 0 52.053 16.900 29.784 -E52 C3 C3 C CR16 0 51.254 17.616 30.642 -E52 C4 C4 C CR56 0 49.940 17.203 30.818 -E52 C5 C5 C CR56 0 49.431 16.075 30.137 -E52 C6 C6 C CR16 0 50.258 15.361 29.273 -E52 C7 C7 C CH3 0 45.502 11.783 29.580 -E52 C8 C8 C CR56 0 47.814 16.979 31.446 -E52 C9 C9 C CR56 0 48.055 15.949 30.560 -E52 C10 C10 C CR66 0 46.546 17.166 32.070 -E52 C11 C11 C CR66 0 45.495 16.281 31.783 -E52 C12 C12 C CR56 0 45.748 15.219 30.865 -E52 C13 C13 C CR56 0 47.011 15.062 30.267 -E52 C14 C14 C CR5 0 46.916 13.871 29.378 -E52 C15 C15 C CR16 0 45.209 18.379 33.513 -E52 C16 C16 C CR6 0 44.118 17.537 33.275 -E52 C17 C17 C CR16 0 44.257 16.497 32.417 -E52 C18 C18 C CR5 0 44.878 14.118 30.343 -E52 F F F F 0 42.951 17.778 33.903 -E52 N20 N20 N NRD6 0 46.386 18.207 32.933 -E52 N21 N21 N NRD5 -1 48.933 17.751 31.624 -E52 N22 N22 N NR5 0 45.754 13.209 29.753 -E52 O23 O23 O OH1 0 52.332 15.041 28.240 -E52 O24 O24 O O 0 43.672 14.006 30.380 -E52 O25 O25 O O 0 47.653 13.535 28.473 -E52 C27 C27 C C -2 48.374 20.256 31.987 -E52 O28 O28 O O 0 48.491 21.362 31.096 -E52 C29 C29 C CR15 0 49.747 19.716 34.676 -E52 C30 C30 C CR5 -1 48.522 19.489 35.324 -E52 C31 C31 C CR15 0 48.317 18.105 35.378 -E52 C32 C32 C CR15 0 49.405 17.468 34.756 -E52 C33 C33 C CR15 0 50.296 18.469 34.315 -E52 C34 C34 C C 0 47.608 20.515 35.876 -E52 C35 C35 C CT 0 46.654 22.880 35.483 -E52 C36 C36 C CH3 0 47.187 23.523 36.798 -E52 C37 C37 C CH2 0 45.159 22.527 35.620 -E52 C38 C38 C CH2 0 46.848 23.875 34.319 -E52 N39 N39 N NH1 0 47.453 21.652 35.162 -E52 O40 O40 O O 0 47.049 20.281 36.951 -E52 O41 O41 O OH1 0 44.668 21.772 34.517 -E52 O42 O42 O OH1 0 48.218 24.157 34.048 -E52 H2 H2 H H 0 52.950 17.167 29.652 -E52 H3 H3 H H 0 51.588 18.369 31.097 -E52 H6 H6 H H 0 49.933 14.612 28.817 -E52 H7 H7 H H 0 44.906 11.474 30.278 -E52 H7A H7A H H 0 46.339 11.299 29.631 -E52 H7B H7B H H 0 45.092 11.631 28.715 -E52 H15 H15 H H 0 45.105 19.101 34.111 -E52 H17 H17 H H 0 43.543 15.926 32.247 -E52 HO23 HO23 H H 0 53.125 15.368 28.192 -E52 H20 H20 H H 0 50.125 20.562 34.506 -E52 H21 H21 H H 0 47.569 17.679 35.764 -E52 H22 H22 H H 0 49.518 16.540 34.651 -E52 H23 H23 H H 0 51.111 18.329 33.866 -E52 H36 H36 H H 0 46.709 24.352 36.981 -E52 H36A H36A H H 0 48.137 23.713 36.708 -E52 H36B H36B H H 0 47.055 22.907 37.540 -E52 H37 H37 H H 0 44.628 23.357 35.702 -E52 H37A H37A H H 0 45.022 22.002 36.444 -E52 H38 H38 H H 0 46.382 24.723 34.525 -E52 H38A H38A H H 0 46.440 23.503 33.500 -E52 HN39 HN39 H H 0 47.883 21.692 34.405 -E52 HO41 HO41 H H 0 43.848 21.605 34.641 -E52 HO42 HO42 H H 0 48.264 24.699 33.400 +E52 RU RU RU RU 4.00 48.456 18.911 33.290 +E52 C1 C1 C CR6 0 51.496 15.797 28.962 +E52 C2 C2 C CR16 0 51.978 16.883 29.707 +E52 C3 C3 C CR16 0 51.188 17.508 30.642 +E52 C4 C4 C CR56 0 49.896 17.038 30.832 +E52 C5 C5 C CR56 0 49.396 15.940 30.088 +E52 C6 C6 C CR16 0 50.217 15.322 29.145 +E52 C7 C7 C CH3 0 45.102 12.030 28.646 +E52 C8 C8 C CR56 0 47.813 16.683 31.497 +E52 C9 C9 C CR56 0 48.036 15.723 30.535 +E52 C10 C10 C CR66 0 46.587 16.813 32.191 +E52 C11 C11 C CR66 0 45.532 15.939 31.907 +E52 C12 C12 C CR56 0 45.751 14.935 30.909 +E52 C13 C13 C CR56 0 46.988 14.838 30.239 +E52 C14 C14 C CR5 0 46.880 13.706 29.279 +E52 C15 C15 C CR16 0 45.347 17.938 33.776 +E52 C16 C16 C CR6 0 44.246 17.103 33.551 +E52 C17 C17 C CR16 0 44.334 16.114 32.627 +E52 C18 C18 C CR5 0 44.860 13.862 30.369 +E52 F F F F 0 43.117 17.301 34.259 +E52 N20 N20 N NRD6 1 46.486 17.802 33.118 +E52 N21 N21 N NRD5 -1 48.897 17.487 31.708 +E52 N22 N22 N NR5 0 45.603 13.167 29.412 +E52 O23 O23 O OH1 0 52.260 15.151 28.022 +E52 O24 O24 O O 0 43.714 13.607 30.672 +E52 O25 O25 O O 0 47.726 13.299 28.508 +E52 C27 C27 C C -2 48.002 20.229 31.912 +E52 O28 O28 O O 0 47.720 21.050 31.056 +E52 C29 C29 C CR15 0 49.631 20.300 34.450 +E52 C30 C30 C CR5 -1 48.510 19.932 35.216 +E52 C31 C31 C CR15 0 48.598 18.553 35.455 +E52 C32 C32 C CR15 0 49.770 18.065 34.853 +E52 C33 C33 C CR15 0 50.415 19.150 34.224 +E52 C34 C34 C C 0 47.394 20.790 35.685 +E52 C35 C35 C CT 0 46.460 23.196 35.623 +E52 C36 C36 C CH3 0 46.943 23.619 37.041 +E52 C37 C37 C CH2 0 44.958 22.848 35.645 +E52 C38 C38 C CH2 0 46.697 24.355 34.632 +E52 N39 N39 N NH1 0 47.295 22.035 35.166 +E52 O40 O40 O O 0 46.661 20.351 36.577 +E52 O41 O41 O OH1 0 44.521 22.235 34.436 +E52 O42 O42 O OH1 0 48.075 24.671 34.459 +E52 H2 H2 H H 0 52.860 17.191 29.564 +E52 H3 H3 H H 0 51.514 18.237 31.139 +E52 H6 H6 H H 0 49.901 14.598 28.645 +E52 H7 H7 H H 0 44.451 11.544 29.174 +E52 H7A H7A H H 0 45.837 11.439 28.423 +E52 H7B H7B H H 0 44.685 12.348 27.832 +E52 H15 H15 H H 0 45.278 18.623 34.420 +E52 H17 H17 H H 0 43.610 15.552 32.467 +E52 HO23 HO23 H H 0 53.039 15.509 27.971 +E52 H20 H20 H H 0 49.826 21.169 34.143 +E52 H21 H21 H H 0 47.971 18.046 35.943 +E52 H22 H22 H H 0 50.071 17.174 34.868 +E52 H23 H23 H H 0 51.225 19.114 33.748 +E52 H36 H36 H H 0 46.455 24.408 37.337 +E52 H36A H36A H H 0 47.895 23.819 37.016 +E52 H36B H36B H H 0 46.788 22.892 37.668 +E52 H37 H37 H H 0 44.428 23.669 35.798 +E52 H37A H37A H H 0 44.773 22.231 36.394 +E52 H38 H38 H H 0 46.221 25.163 34.946 +E52 H38A H38A H H 0 46.321 24.112 33.751 +E52 HN39 HN39 H H 0 47.752 22.189 34.440 +E52 HO41 HO41 H H 0 43.694 22.064 34.498 +E52 HO42 HO42 H H 0 48.144 25.304 33.902 loop_ _chem_comp_tree.comp_id @@ -249,14 +248,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -E52 N20 RU SING n 2.08 0.1 2.08 0.1 -E52 N21 RU SING n 2.08 0.1 2.08 0.1 -E52 C27 RU SING n 1.96 0.11 1.96 0.11 -E52 RU C33 SING n 2.19 0.03 2.19 0.03 -E52 RU C31 SING n 2.22 0.05 2.22 0.05 -E52 C29 RU SING n 2.17 0.02 2.17 0.02 -E52 C32 RU SING n 2.22 0.05 2.22 0.05 -E52 C30 RU SING n 2.19 0.03 2.19 0.03 +E52 N20 RU SINGLE n 2.08 0.1 2.08 0.1 +E52 N21 RU SINGLE n 2.08 0.1 2.08 0.1 +E52 C27 RU SINGLE n 1.96 0.11 1.96 0.11 +E52 RU C33 SINGLE n 2.19 0.03 2.19 0.03 +E52 RU C31 SINGLE n 2.22 0.05 2.22 0.05 +E52 C29 RU SINGLE n 2.17 0.02 2.17 0.02 +E52 C32 RU SINGLE n 2.22 0.05 2.22 0.05 +E52 C30 RU SINGLE n 2.19 0.03 2.19 0.03 E52 C1 O23 SINGLE n 1.369 0.0100 1.369 0.0100 E52 C1 C6 DOUBLE y 1.376 0.0157 1.376 0.0157 E52 C1 C2 SINGLE y 1.401 0.0100 1.401 0.0100 @@ -286,7 +285,7 @@ E52 C16 C17 DOUBLE y 1.357 0.0100 1.357 0.0100 E52 C16 F SINGLE n 1.347 0.0112 1.347 0.0112 E52 C18 N22 SINGLE n 1.393 0.0100 1.393 0.0100 E52 C18 O24 DOUBLE n 1.211 0.0100 1.211 0.0100 -E52 C27 O28 DOUBLE n 1.414 0.0200 1.414 0.0200 +E52 C27 O28 DOUBLE n 1.220 0.0200 1.220 0.0200 E52 C29 C33 DOUBLE y 1.404 0.0200 1.404 0.0200 E52 C29 C30 SINGLE y 1.391 0.0160 1.391 0.0160 E52 C30 C31 SINGLE y 1.391 0.0160 1.391 0.0160 @@ -332,145 +331,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -E52 RU C27 O28 180.00 5.0 -E52 O23 C1 C6 119.143 3.00 -E52 O23 C1 C2 118.820 3.00 -E52 C6 C1 C2 122.037 3.00 -E52 C1 C2 C3 121.096 1.50 -E52 C1 C2 H2 119.339 1.50 -E52 C3 C2 H2 119.565 1.50 -E52 C2 C3 C4 118.215 1.50 -E52 C2 C3 H3 120.897 1.50 -E52 C4 C3 H3 120.888 1.50 -E52 C3 C4 C5 120.476 1.50 -E52 C3 C4 N21 129.542 1.53 -E52 C5 C4 N21 109.982 3.00 -E52 C4 C5 C6 119.574 1.50 -E52 C4 C5 C9 107.621 3.00 -E52 C6 C5 C9 132.804 1.94 -E52 C1 C6 C5 118.602 1.50 -E52 C1 C6 H6 121.031 1.50 -E52 C5 C6 H6 120.366 1.50 -E52 N22 C7 H7 109.436 1.50 -E52 N22 C7 H7A 109.436 1.50 -E52 N22 C7 H7B 109.436 1.50 -E52 H7 C7 H7A 109.447 1.93 -E52 H7 C7 H7B 109.447 1.93 -E52 H7A C7 H7B 109.447 1.93 -E52 C9 C8 N21 108.793 2.03 -E52 C9 C8 C10 121.638 1.50 -E52 N21 C8 C10 129.570 3.00 -E52 C5 C9 C8 107.675 3.00 -E52 C5 C9 C13 132.204 3.00 -E52 C8 C9 C13 120.121 3.00 -E52 C8 C10 C11 119.410 1.96 -E52 C8 C10 N20 119.303 1.59 -E52 C11 C10 N20 121.287 1.50 -E52 C10 C11 C12 117.689 1.50 -E52 C10 C11 C17 119.235 2.14 -E52 C12 C11 C17 123.076 1.50 -E52 C11 C12 C13 120.697 3.00 -E52 C11 C12 C18 131.353 1.50 -E52 C13 C12 C18 107.950 2.09 -E52 C9 C13 C12 120.445 1.92 -E52 C9 C13 C14 131.605 1.50 -E52 C12 C13 C14 107.950 2.09 -E52 C13 C14 O25 128.388 1.50 -E52 C13 C14 N22 106.768 1.50 -E52 O25 C14 N22 124.844 1.50 -E52 N20 C15 C16 122.067 1.50 -E52 N20 C15 H15 118.703 1.50 -E52 C16 C15 H15 119.230 1.50 -E52 C15 C16 C17 119.563 1.50 -E52 C15 C16 F 119.174 1.50 -E52 C17 C16 F 121.263 1.50 -E52 C11 C17 C16 120.420 1.50 -E52 C11 C17 H17 119.400 1.50 -E52 C16 C17 H17 120.180 1.50 -E52 C12 C18 N22 106.533 1.50 -E52 C12 C18 O24 129.012 1.50 -E52 N22 C18 O24 124.454 1.50 -E52 C10 N20 C15 117.428 1.50 -E52 C4 N21 C8 105.929 1.50 -E52 C7 N22 C14 124.601 1.69 -E52 C7 N22 C18 124.601 1.69 -E52 C14 N22 C18 110.798 1.50 -E52 C1 O23 HO23 109.369 1.50 -E52 C33 C29 C30 108.153 1.50 -E52 C33 C29 H20 126.343 2.30 -E52 C30 C29 H20 125.505 3.00 -E52 C29 C30 C31 107.682 2.33 -E52 C29 C30 C34 126.159 3.00 -E52 C31 C30 C34 126.159 3.00 -E52 C30 C31 C32 108.153 1.50 -E52 C30 C31 H21 125.505 3.00 -E52 C32 C31 H21 126.343 2.30 -E52 C31 C32 C33 108.006 1.50 -E52 C31 C32 H22 125.997 2.30 -E52 C33 C32 H22 125.997 2.30 -E52 C29 C33 C32 108.006 1.50 -E52 C29 C33 H23 125.997 2.30 -E52 C32 C33 H23 125.997 2.30 -E52 C30 C34 N39 116.186 1.53 -E52 C30 C34 O40 120.888 3.00 -E52 N39 C34 O40 122.932 1.50 -E52 C38 C35 N39 108.532 3.00 -E52 C38 C35 C37 110.003 3.00 -E52 C38 C35 C36 110.288 2.57 -E52 N39 C35 C37 108.532 3.00 -E52 N39 C35 C36 108.610 3.00 -E52 C37 C35 C36 110.288 2.57 -E52 C35 C36 H36 109.474 1.50 -E52 C35 C36 H36A 109.474 1.50 -E52 C35 C36 H36B 109.474 1.50 -E52 H36 C36 H36A 109.381 1.55 -E52 H36 C36 H36B 109.381 1.55 -E52 H36A C36 H36B 109.381 1.55 -E52 C35 C37 O41 111.192 3.00 -E52 C35 C37 H37 109.410 1.50 -E52 C35 C37 H37A 109.410 1.50 -E52 O41 C37 H37 109.273 1.50 -E52 O41 C37 H37A 109.273 1.50 -E52 H37 C37 H37A 108.115 1.50 -E52 C35 C38 O42 111.192 3.00 -E52 C35 C38 H38 109.410 1.50 -E52 C35 C38 H38A 109.410 1.50 -E52 O42 C38 H38 109.273 1.50 -E52 O42 C38 H38A 109.273 1.50 -E52 H38 C38 H38A 108.115 1.50 -E52 C34 N39 C35 126.024 1.50 -E52 C34 N39 HN39 117.929 3.00 -E52 C35 N39 HN39 116.047 3.00 -E52 C37 O41 HO41 108.970 3.00 -E52 C38 O42 HO42 108.970 3.00 -E52 N20 RU N21 84.686 8.018 -E52 N20 RU C27 90.267 5.897 -E52 N20 RU C30 103.21 7.05 -E52 N20 RU C31 96.282 4.872 -E52 N20 RU C29 137.29 11.401 -E52 N20 RU C32 121.143 10.268 -E52 N20 RU C33 153.83 5.922 -E52 N21 RU C27 90.267 5.897 -E52 N21 RU C30 153.83 5.922 -E52 N21 RU C31 121.143 10.268 -E52 N21 RU C29 137.29 11.401 -E52 N21 RU C32 96.282 4.872 -E52 N21 RU C33 103.21 7.05 -E52 C27 RU C30 111.374 9.418 -E52 C27 RU C31 146.937 9.483 -E52 C27 RU C29 94.07 4.486 -E52 C27 RU C32 146.937 9.483 -E52 C27 RU C33 111.374 9.418 -E52 C30 RU C31 37.719 0.992 -E52 C30 RU C29 38.064 0.595 -E52 C30 RU C32 62.838 1.613 -E52 C30 RU C33 63.711 1.081 -E52 C31 RU C29 62.896 1.227 -E52 C31 RU C32 36.954 1.251 -E52 C31 RU C33 62.838 1.613 -E52 C29 RU C32 62.896 1.227 -E52 C29 RU C33 38.064 0.595 -E52 C32 RU C33 37.719 0.992 +E52 RU N20 C10 121.2860 5.0 +E52 RU N20 C15 121.2860 5.0 +E52 RU N21 C4 127.0355 5.0 +E52 RU N21 C8 127.0355 5.0 +E52 RU C27 O28 180.00 5.0 +E52 O23 C1 C6 119.143 3.00 +E52 O23 C1 C2 118.820 3.00 +E52 C6 C1 C2 122.037 3.00 +E52 C1 C2 C3 121.096 1.50 +E52 C1 C2 H2 119.339 1.50 +E52 C3 C2 H2 119.565 1.50 +E52 C2 C3 C4 118.215 1.50 +E52 C2 C3 H3 120.897 1.50 +E52 C4 C3 H3 120.888 1.50 +E52 C3 C4 C5 120.476 1.50 +E52 C3 C4 N21 129.542 1.53 +E52 C5 C4 N21 109.982 3.00 +E52 C4 C5 C6 119.574 1.50 +E52 C4 C5 C9 107.621 3.00 +E52 C6 C5 C9 132.804 1.94 +E52 C1 C6 C5 118.602 1.50 +E52 C1 C6 H6 121.031 1.50 +E52 C5 C6 H6 120.366 1.50 +E52 N22 C7 H7 109.436 1.50 +E52 N22 C7 H7A 109.436 1.50 +E52 N22 C7 H7B 109.436 1.50 +E52 H7 C7 H7A 109.447 1.93 +E52 H7 C7 H7B 109.447 1.93 +E52 H7A C7 H7B 109.447 1.93 +E52 C9 C8 N21 108.793 2.03 +E52 C9 C8 C10 121.638 1.50 +E52 N21 C8 C10 129.570 3.00 +E52 C5 C9 C8 107.675 3.00 +E52 C5 C9 C13 132.204 3.00 +E52 C8 C9 C13 120.121 3.00 +E52 C8 C10 C11 119.410 1.96 +E52 C8 C10 N20 119.303 1.59 +E52 C11 C10 N20 121.287 1.50 +E52 C10 C11 C12 117.689 1.50 +E52 C10 C11 C17 119.235 2.14 +E52 C12 C11 C17 123.076 1.50 +E52 C11 C12 C13 120.697 3.00 +E52 C11 C12 C18 131.353 1.50 +E52 C13 C12 C18 107.950 2.09 +E52 C9 C13 C12 120.445 1.92 +E52 C9 C13 C14 131.605 1.50 +E52 C12 C13 C14 107.950 2.09 +E52 C13 C14 O25 128.388 1.50 +E52 C13 C14 N22 106.768 1.50 +E52 O25 C14 N22 124.844 1.50 +E52 N20 C15 C16 122.067 1.50 +E52 N20 C15 H15 118.703 1.50 +E52 C16 C15 H15 119.230 1.50 +E52 C15 C16 C17 119.563 1.50 +E52 C15 C16 F 119.174 1.50 +E52 C17 C16 F 121.263 1.50 +E52 C11 C17 C16 120.420 1.50 +E52 C11 C17 H17 119.400 1.50 +E52 C16 C17 H17 120.180 1.50 +E52 C12 C18 N22 106.533 1.50 +E52 C12 C18 O24 129.012 1.50 +E52 N22 C18 O24 124.454 1.50 +E52 C10 N20 C15 117.428 1.50 +E52 C4 N21 C8 105.929 1.50 +E52 C7 N22 C14 124.601 1.69 +E52 C7 N22 C18 124.601 1.69 +E52 C14 N22 C18 110.798 1.50 +E52 C1 O23 HO23 109.369 1.50 +E52 C33 C29 C30 108.153 1.50 +E52 C33 C29 H20 126.343 2.30 +E52 C30 C29 H20 125.505 3.00 +E52 C29 C30 C31 107.682 2.33 +E52 C29 C30 C34 126.159 3.00 +E52 C31 C30 C34 126.159 3.00 +E52 C30 C31 C32 108.153 1.50 +E52 C30 C31 H21 125.505 3.00 +E52 C32 C31 H21 126.343 2.30 +E52 C31 C32 C33 108.006 1.50 +E52 C31 C32 H22 125.997 2.30 +E52 C33 C32 H22 125.997 2.30 +E52 C29 C33 C32 108.006 1.50 +E52 C29 C33 H23 125.997 2.30 +E52 C32 C33 H23 125.997 2.30 +E52 C30 C34 N39 116.186 1.53 +E52 C30 C34 O40 120.888 3.00 +E52 N39 C34 O40 122.932 1.50 +E52 C38 C35 N39 108.532 3.00 +E52 C38 C35 C37 110.003 3.00 +E52 C38 C35 C36 110.288 2.57 +E52 N39 C35 C37 108.532 3.00 +E52 N39 C35 C36 108.610 3.00 +E52 C37 C35 C36 110.288 2.57 +E52 C35 C36 H36 109.474 1.50 +E52 C35 C36 H36A 109.474 1.50 +E52 C35 C36 H36B 109.474 1.50 +E52 H36 C36 H36A 109.381 1.55 +E52 H36 C36 H36B 109.381 1.55 +E52 H36A C36 H36B 109.381 1.55 +E52 C35 C37 O41 111.192 3.00 +E52 C35 C37 H37 109.410 1.50 +E52 C35 C37 H37A 109.410 1.50 +E52 O41 C37 H37 109.273 1.50 +E52 O41 C37 H37A 109.273 1.50 +E52 H37 C37 H37A 108.115 1.50 +E52 C35 C38 O42 111.192 3.00 +E52 C35 C38 H38 109.410 1.50 +E52 C35 C38 H38A 109.410 1.50 +E52 O42 C38 H38 109.273 1.50 +E52 O42 C38 H38A 109.273 1.50 +E52 H38 C38 H38A 108.115 1.50 +E52 C34 N39 C35 126.024 1.50 +E52 C34 N39 HN39 117.929 3.00 +E52 C35 N39 HN39 116.047 3.00 +E52 C37 O41 HO41 108.970 3.00 +E52 C38 O42 HO42 108.970 3.00 +E52 N20 RU N21 84.69 8.02 +E52 N20 RU C27 90.27 5.9 +E52 N20 RU C30 103.21 7.05 +E52 N20 RU C31 96.28 4.87 +E52 N20 RU C29 137.29 11.4 +E52 N20 RU C32 121.14 10.27 +E52 N20 RU C33 153.83 5.92 +E52 N21 RU C27 90.27 5.9 +E52 N21 RU C30 153.83 5.92 +E52 N21 RU C31 121.14 10.27 +E52 N21 RU C29 137.29 11.4 +E52 N21 RU C32 96.28 4.87 +E52 N21 RU C33 103.21 7.05 +E52 C27 RU C30 111.37 9.42 +E52 C27 RU C31 146.94 9.48 +E52 C27 RU C29 94.07 4.49 +E52 C27 RU C32 146.94 9.48 +E52 C27 RU C33 111.37 9.42 +E52 C30 RU C31 37.72 0.99 +E52 C30 RU C29 38.06 0.59 +E52 C30 RU C32 62.84 1.61 +E52 C30 RU C33 63.71 1.08 +E52 C31 RU C29 62.9 1.23 +E52 C31 RU C32 36.95 1.25 +E52 C31 RU C33 62.84 1.61 +E52 C29 RU C32 62.9 1.23 +E52 C29 RU C33 38.06 0.59 +E52 C32 RU C33 37.72 0.99 loop_ _chem_comp_tor.comp_id @@ -482,72 +485,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -E52 const_91 C6 C1 C2 C3 0.000 0.0 1 -E52 const_94 O23 C1 C2 H2 0.000 0.0 1 -E52 sp2_sp2_89 C6 C1 O23 HO23 180.000 5.0 2 -E52 const_47 C2 C1 C6 C5 0.000 0.0 1 -E52 const_50 O23 C1 C6 H6 0.000 0.0 1 -E52 const_13 C10 C11 C12 C13 0.000 0.0 1 -E52 const_16 C17 C11 C12 C18 0.000 0.0 1 -E52 const_21 C10 C11 C17 C16 0.000 0.0 1 -E52 const_24 C12 C11 C17 H17 0.000 0.0 1 -E52 const_sp2_sp2_9 C11 C12 C13 C9 0.000 0.0 1 -E52 const_12 C18 C12 C13 C14 0.000 0.0 1 -E52 sp2_sp2_103 C13 C12 C18 N22 0.000 5.0 1 -E52 sp2_sp2_106 C11 C12 C18 O24 0.000 5.0 1 -E52 sp2_sp2_35 C12 C13 C14 N22 0.000 5.0 1 -E52 sp2_sp2_38 C9 C13 C14 O25 0.000 5.0 1 -E52 sp2_sp2_39 C13 C14 N22 C18 0.000 5.0 1 -E52 sp2_sp2_42 O25 C14 N22 C7 0.000 5.0 1 -E52 const_29 N20 C15 C16 C17 0.000 0.0 1 -E52 const_32 H15 C15 C16 F 0.000 0.0 1 -E52 const_33 C16 C15 N20 C10 0.000 0.0 1 -E52 const_25 C15 C16 C17 C11 0.000 0.0 1 -E52 const_28 F C16 C17 H17 0.000 0.0 1 -E52 sp2_sp2_43 C12 C18 N22 C14 0.000 5.0 1 -E52 sp2_sp2_46 O24 C18 N22 C7 0.000 5.0 1 -E52 const_63 C1 C2 C3 C4 0.000 0.0 1 -E52 const_66 H2 C2 C3 H3 0.000 0.0 1 -E52 const_107 C33 C29 C30 C31 0.000 0.0 1 -E52 const_110 H20 C29 C30 C34 0.000 0.0 1 -E52 const_67 C30 C29 C33 C32 0.000 0.0 1 -E52 const_70 H20 C29 C33 H23 0.000 0.0 1 -E52 const_79 C29 C30 C31 C32 0.000 0.0 1 -E52 const_82 C34 C30 C31 H21 0.000 0.0 1 -E52 sp2_sp2_111 C29 C30 C34 N39 180.000 5.0 2 -E52 sp2_sp2_114 C31 C30 C34 O40 180.000 5.0 2 -E52 const_75 C30 C31 C32 C33 0.000 0.0 1 -E52 const_78 H21 C31 C32 H22 0.000 0.0 1 -E52 const_59 C2 C3 C4 C5 0.000 0.0 1 -E52 const_62 H3 C3 C4 N21 0.000 0.0 1 -E52 const_71 C31 C32 C33 C29 0.000 0.0 1 -E52 const_74 H22 C32 C33 H23 0.000 0.0 1 -E52 sp2_sp2_115 C30 C34 N39 C35 180.000 5.0 2 -E52 sp2_sp2_118 O40 C34 N39 HN39 180.000 5.0 2 -E52 sp3_sp3_22 C38 C35 C36 H36 60.000 10.0 3 -E52 sp3_sp3_10 C38 C35 C37 O41 180.000 10.0 3 -E52 sp3_sp3_1 N39 C35 C38 O42 180.000 10.0 3 -E52 sp2_sp3_8 C34 N39 C35 C38 120.000 20.0 6 -E52 sp3_sp3_28 C35 C37 O41 HO41 180.000 10.0 3 -E52 sp3_sp3_31 C35 C38 O42 HO42 180.000 10.0 3 -E52 const_95 C5 C4 N21 C8 0.000 0.0 1 -E52 const_55 C3 C4 C5 C6 0.000 0.0 1 -E52 const_58 N21 C4 C5 C9 0.000 0.0 1 -E52 const_51 C4 C5 C6 C1 0.000 0.0 1 -E52 const_54 C9 C5 C6 H6 0.000 0.0 1 -E52 const_83 C4 C5 C9 C8 0.000 0.0 1 -E52 const_86 C6 C5 C9 C13 0.000 0.0 1 -E52 sp2_sp3_1 C14 N22 C7 H7 150.000 20.0 6 -E52 const_87 C9 C8 N21 C4 0.000 0.0 1 -E52 const_sp2_sp2_1 N21 C8 C9 C5 0.000 0.0 1 -E52 const_sp2_sp2_4 C10 C8 C9 C13 0.000 0.0 1 -E52 const_97 C11 C10 C8 C9 0.000 0.0 1 -E52 const_100 N20 C10 C8 N21 0.000 0.0 1 -E52 const_sp2_sp2_5 C12 C13 C9 C8 0.000 0.0 1 -E52 const_sp2_sp2_8 C14 C13 C9 C5 0.000 0.0 1 -E52 const_17 C8 C10 C11 C12 0.000 0.0 1 -E52 const_20 N20 C10 C11 C17 0.000 0.0 1 -E52 const_101 C11 C10 N20 C15 0.000 0.0 1 +E52 const_0 O23 C1 C2 C3 180.000 0.0 1 +E52 sp2_sp2_1 C6 C1 O23 HO23 180.000 5.0 2 +E52 const_1 O23 C1 C6 C5 180.000 0.0 1 +E52 const_2 C10 C11 C12 C13 0.000 0.0 1 +E52 const_3 C10 C11 C17 C16 0.000 0.0 1 +E52 const_4 C11 C12 C13 C9 0.000 0.0 1 +E52 sp2_sp2_2 C11 C12 C18 O24 0.000 5.0 1 +E52 sp2_sp2_3 C9 C13 C14 O25 0.000 5.0 1 +E52 sp2_sp2_4 O25 C14 N22 C7 0.000 5.0 1 +E52 const_5 N20 C15 C16 F 180.000 0.0 1 +E52 const_6 C16 C15 N20 C10 0.000 0.0 1 +E52 const_7 F C16 C17 C11 180.000 0.0 1 +E52 sp2_sp2_5 O24 C18 N22 C7 0.000 5.0 1 +E52 const_8 C1 C2 C3 C4 0.000 0.0 1 +E52 const_9 C33 C29 C30 C34 180.000 0.0 1 +E52 const_10 C30 C29 C33 C32 0.000 0.0 1 +E52 const_11 C34 C30 C31 C32 180.000 0.0 1 +E52 sp2_sp2_6 C29 C30 C34 N39 180.000 5.0 2 +E52 const_12 C30 C31 C32 C33 0.000 0.0 1 +E52 const_13 C2 C3 C4 C5 0.000 0.0 1 +E52 const_14 C31 C32 C33 C29 0.000 0.0 1 +E52 sp2_sp2_7 O40 C34 N39 C35 0.000 5.0 2 +E52 sp3_sp3_1 C38 C35 C36 H36 60.000 10.0 3 +E52 sp3_sp3_2 C38 C35 C37 O41 180.000 10.0 3 +E52 sp3_sp3_3 N39 C35 C38 O42 180.000 10.0 3 +E52 sp2_sp3_1 C34 N39 C35 C38 120.000 20.0 6 +E52 sp3_sp3_4 C35 C37 O41 HO41 180.000 10.0 3 +E52 sp3_sp3_5 C35 C38 O42 HO42 180.000 10.0 3 +E52 const_15 C3 C4 N21 C8 180.000 0.0 1 +E52 const_16 C3 C4 C5 C6 0.000 0.0 1 +E52 const_17 C4 C5 C6 C1 0.000 0.0 1 +E52 const_18 C4 C5 C9 C8 0.000 0.0 1 +E52 sp2_sp3_2 C14 N22 C7 H7 150.000 20.0 6 +E52 const_19 C9 C8 N21 C4 0.000 0.0 1 +E52 const_20 N21 C8 C9 C5 0.000 0.0 1 +E52 const_21 C11 C10 C8 C9 0.000 0.0 1 +E52 const_22 C12 C13 C9 C5 180.000 0.0 1 +E52 const_23 C8 C10 C11 C12 0.000 0.0 1 +E52 const_24 C8 C10 N20 C15 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -564,6 +540,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +E52 plan-11 RU 0.060 +E52 plan-11 N20 0.060 +E52 plan-11 C10 0.060 +E52 plan-11 C15 0.060 +E52 plan-12 RU 0.060 +E52 plan-12 N21 0.060 +E52 plan-12 C4 0.060 +E52 plan-12 C8 0.060 E52 plan-1 C1 0.020 E52 plan-1 C2 0.020 E52 plan-1 C3 0.020 @@ -683,14 +667,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -E52 acedrg 290 "dictionary generator" -E52 acedrg_database 12 "data source" -E52 rdkit 2019.09.1 "Chemoinformatics tool" -E52 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -E52 servalcat 0.4.62 'optimization tool' +E52 acedrg 311 'dictionary generator' +E52 'acedrg_database' 12 'data source' +E52 rdkit 2019.09.1 'Chemoinformatics tool' +E52 servalcat 0.4.93 'optimization tool' +E52 metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/E5O.cif b/e/E5O.cif new file mode 100644 index 0000000000..cde09611cb --- /dev/null +++ b/e/E5O.cif @@ -0,0 +1,298 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +E5O E5O . NON-POLYMER 33 17 . + +data_comp_E5O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +E5O CU CU CU CU 1.00 2.709 7.815 9.874 +E5O C4 C4 C CR6 0 4.961 9.477 9.750 +E5O N4 N4 N NRD6 1 3.634 9.462 9.558 +E5O C1 C1 C CR16 0 3.023 10.577 9.187 +E5O C2 C2 C CR16 0 3.703 11.737 8.996 +E5O N5 N5 N NRD6 0 5.014 11.815 9.170 +E5O C3 C3 C CR6 0 5.699 10.720 9.546 +E5O C5 C5 C CH2 0 7.164 11.055 9.679 +E5O C6 C6 C CH3 0 7.589 11.482 11.071 +E5O C7 C7 C C 0 5.440 8.118 10.162 +E5O N1 N1 N N 1 4.500 7.245 10.245 +E5O C8 C8 C CH3 0 6.886 7.830 10.441 +E5O N2 N2 N N 0 4.677 5.879 10.603 +E5O C9 C9 C C 0 3.687 5.032 10.667 +E5O S S S S1 -1 2.181 5.698 10.289 +E5O N3 N3 N NH0 0 3.916 3.713 11.025 +E5O C10 C10 C CH3 0 2.834 2.700 11.157 +E5O C11 C11 C CH3 0 5.277 3.172 11.306 +E5O H1 H1 H H 0 2.090 10.561 9.053 +E5O H2 H2 H H 0 3.234 12.509 8.733 +E5O H3 H3 H H 0 7.383 11.790 9.065 +E5O H4 H4 H H 0 7.704 10.308 9.362 +E5O H5 H5 H H 0 8.538 11.681 11.075 +E5O H6 H6 H H 0 7.407 10.766 11.700 +E5O H7 H7 H H 0 7.093 12.274 11.333 +E5O H8 H8 H H 0 7.200 8.406 11.148 +E5O H9 H9 H H 0 7.405 7.983 9.641 +E5O H10 H10 H H 0 6.995 6.911 10.715 +E5O H11 H11 H H 0 1.969 3.103 10.992 +E5O H12 H12 H H 0 2.842 2.329 12.059 +E5O H13 H13 H H 0 2.978 1.983 10.513 +E5O H14 H14 H H 0 5.948 3.864 11.193 +E5O H15 H15 H H 0 5.471 2.440 10.691 +E5O H16 H16 H H 0 5.314 2.841 12.222 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +E5O C4 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CCN){1|C<3>,1|H<1>} +E5O N4 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>} +E5O C1 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(H){2|C<3>} +E5O C2 C[6a](C[6a]N[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>} +E5O N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>} +E5O C3 C[6a](C[6a]N[6a]C)(N[6a]C[6a])(CCHH){1|C<3>,1|H<1>} +E5O C5 C(C[6a]C[6a]N[6a])(CH3)(H)2 +E5O C6 C(CC[6a]HH)(H)3 +E5O C7 C(C[6a]C[6a]N[6a])(CH3)(NN) +E5O N1 N(CC[6a]C)(NC) +E5O C8 C(CC[6a]N)(H)3 +E5O N2 N(CNS)(NC) +E5O C9 C(NCC)(NN)(S) +E5O S S(CNN) +E5O N3 N(CH3)2(CNS) +E5O C10 C(NCC)(H)3 +E5O C11 C(NCC)(H)3 +E5O H1 H(C[6a]C[6a]N[6a]) +E5O H2 H(C[6a]C[6a]N[6a]) +E5O H3 H(CC[6a]CH) +E5O H4 H(CC[6a]CH) +E5O H5 H(CCHH) +E5O H6 H(CCHH) +E5O H7 H(CCHH) +E5O H8 H(CCHH) +E5O H9 H(CCHH) +E5O H10 H(CCHH) +E5O H11 H(CHHN) +E5O H12 H(CHHN) +E5O H13 H(CHHN) +E5O H14 H(CHHN) +E5O H15 H(CHHN) +E5O H16 H(CHHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +E5O N4 CU SINGLE n 1.98 0.05 1.98 0.05 +E5O CU S SINGLE n 2.24 0.03 2.24 0.03 +E5O CU N1 SINGLE n 1.98 0.05 1.98 0.05 +E5O C1 C2 DOUBLE y 1.362 0.0100 1.362 0.0100 +E5O C2 N5 SINGLE y 1.327 0.0100 1.327 0.0100 +E5O N4 C1 SINGLE y 1.327 0.0109 1.327 0.0109 +E5O N5 C3 DOUBLE y 1.340 0.0135 1.340 0.0135 +E5O C4 N4 DOUBLE y 1.338 0.0100 1.338 0.0100 +E5O C4 C3 SINGLE y 1.398 0.0200 1.398 0.0200 +E5O C3 C5 SINGLE n 1.503 0.0100 1.503 0.0100 +E5O C4 C7 SINGLE n 1.484 0.0100 1.484 0.0100 +E5O C5 C6 SINGLE n 1.512 0.0200 1.512 0.0200 +E5O C9 S SINGLE n 1.674 0.0190 1.674 0.0190 +E5O C7 N1 DOUBLE n 1.278 0.0100 1.278 0.0100 +E5O N1 N2 SINGLE n 1.406 0.0200 1.406 0.0200 +E5O C7 C8 SINGLE n 1.494 0.0100 1.494 0.0100 +E5O N2 C9 DOUBLE n 1.284 0.0200 1.284 0.0200 +E5O C9 N3 SINGLE n 1.325 0.0200 1.325 0.0200 +E5O N3 C10 SINGLE n 1.450 0.0200 1.450 0.0200 +E5O N3 C11 SINGLE n 1.450 0.0200 1.450 0.0200 +E5O C1 H1 SINGLE n 1.085 0.0150 0.943 0.0196 +E5O C2 H2 SINGLE n 1.085 0.0150 0.941 0.0126 +E5O C5 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +E5O C5 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +E5O C6 H5 SINGLE n 1.092 0.0100 0.970 0.0138 +E5O C6 H6 SINGLE n 1.092 0.0100 0.970 0.0138 +E5O C6 H7 SINGLE n 1.092 0.0100 0.970 0.0138 +E5O C8 H8 SINGLE n 1.092 0.0100 0.966 0.0143 +E5O C8 H9 SINGLE n 1.092 0.0100 0.966 0.0143 +E5O C8 H10 SINGLE n 1.092 0.0100 0.966 0.0143 +E5O C10 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C10 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C10 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C11 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C11 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +E5O C11 H16 SINGLE n 1.092 0.0100 0.973 0.0189 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +E5O CU N4 C1 121.3760 5.0 +E5O CU N4 C4 121.3760 5.0 +E5O CU S C9 109.47 5.0 +E5O CU N1 C7 121.9790 5.0 +E5O CU N1 N2 121.9790 5.0 +E5O N4 C4 C3 120.989 1.50 +E5O N4 C4 C7 114.078 1.50 +E5O C3 C4 C7 124.933 1.50 +E5O C1 N4 C4 117.248 1.50 +E5O C2 C1 N4 121.995 1.50 +E5O C2 C1 H1 119.285 1.56 +E5O N4 C1 H1 118.720 1.50 +E5O C1 C2 N5 121.995 1.50 +E5O C1 C2 H2 119.285 1.56 +E5O N5 C2 H2 118.720 1.50 +E5O C2 N5 C3 118.051 1.50 +E5O N5 C3 C4 119.720 1.50 +E5O N5 C3 C5 117.747 2.16 +E5O C4 C3 C5 122.532 2.77 +E5O C3 C5 C6 112.756 3.00 +E5O C3 C5 H3 108.956 1.50 +E5O C3 C5 H4 108.956 1.50 +E5O C6 C5 H3 109.226 3.00 +E5O C6 C5 H4 109.226 3.00 +E5O H3 C5 H4 106.738 3.00 +E5O C5 C6 H5 109.516 1.50 +E5O C5 C6 H6 109.516 1.50 +E5O C5 C6 H7 109.516 1.50 +E5O H5 C6 H6 109.418 1.57 +E5O H5 C6 H7 109.418 1.57 +E5O H6 C6 H7 109.418 1.57 +E5O C4 C7 N1 116.034 1.50 +E5O C4 C7 C8 118.934 1.50 +E5O N1 C7 C8 125.032 1.50 +E5O C7 N1 N2 116.042 3.00 +E5O C7 C8 H8 109.478 1.50 +E5O C7 C8 H9 109.478 1.50 +E5O C7 C8 H10 109.478 1.50 +E5O H8 C8 H9 109.365 2.04 +E5O H8 C8 H10 109.365 2.04 +E5O H9 C8 H10 109.365 2.04 +E5O N1 N2 C9 119.278 2.42 +E5O S C9 N2 121.746 3.00 +E5O S C9 N3 120.623 3.00 +E5O N2 C9 N3 117.631 3.00 +E5O C9 N3 C10 122.001 3.00 +E5O C9 N3 C11 122.001 3.00 +E5O C10 N3 C11 115.999 1.63 +E5O N3 C10 H11 109.472 1.50 +E5O N3 C10 H12 109.472 1.50 +E5O N3 C10 H13 109.472 1.50 +E5O H11 C10 H12 109.430 1.62 +E5O H11 C10 H13 109.430 1.62 +E5O H12 C10 H13 109.430 1.62 +E5O N3 C11 H14 109.472 1.50 +E5O N3 C11 H15 109.472 1.50 +E5O N3 C11 H16 109.472 1.50 +E5O H14 C11 H15 109.430 1.62 +E5O H14 C11 H16 109.430 1.62 +E5O H15 C11 H16 109.430 1.62 +E5O N1 CU S 90.0 5.0 +E5O N1 CU N4 90.0 5.0 +E5O S CU N4 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +E5O const_0 C7 C4 N4 C1 180.000 0.0 1 +E5O const_1 C5 C3 C4 C7 0.000 0.0 1 +E5O sp2_sp2_1 N4 C4 C7 N1 0.000 5.0 2 +E5O sp2_sp2_2 S C9 N2 N1 180.000 5.0 2 +E5O sp2_sp2_3 S C9 N3 C10 0.000 5.0 2 +E5O sp2_sp3_1 C9 N3 C10 H11 0.000 20.0 6 +E5O sp2_sp3_2 C9 N3 C11 H14 0.000 20.0 6 +E5O const_2 C2 C1 N4 C4 0.000 0.0 1 +E5O const_3 N4 C1 C2 N5 0.000 0.0 1 +E5O const_4 C1 C2 N5 C3 0.000 0.0 1 +E5O const_5 C5 C3 N5 C2 180.000 0.0 1 +E5O sp2_sp3_3 N5 C3 C5 C6 -90.000 20.0 6 +E5O sp3_sp3_1 C3 C5 C6 H5 180.000 10.0 3 +E5O sp2_sp3_4 N1 C7 C8 H8 180.000 20.0 6 +E5O sp2_sp2_4 C8 C7 N1 N2 0.000 5.0 2 +E5O sp2_sp2_5 C7 N1 N2 C9 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +E5O plan-5 CU 0.060 +E5O plan-5 N4 0.060 +E5O plan-5 C1 0.060 +E5O plan-5 C4 0.060 +E5O plan-6 CU 0.060 +E5O plan-6 N1 0.060 +E5O plan-6 C7 0.060 +E5O plan-6 N2 0.060 +E5O plan-1 C1 0.020 +E5O plan-1 C2 0.020 +E5O plan-1 C3 0.020 +E5O plan-1 C4 0.020 +E5O plan-1 C5 0.020 +E5O plan-1 C7 0.020 +E5O plan-1 H1 0.020 +E5O plan-1 H2 0.020 +E5O plan-1 N4 0.020 +E5O plan-1 N5 0.020 +E5O plan-2 C4 0.020 +E5O plan-2 C7 0.020 +E5O plan-2 C8 0.020 +E5O plan-2 N1 0.020 +E5O plan-3 C9 0.020 +E5O plan-3 N2 0.020 +E5O plan-3 N3 0.020 +E5O plan-3 S 0.020 +E5O plan-4 C10 0.020 +E5O plan-4 C11 0.020 +E5O plan-4 C9 0.020 +E5O plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +E5O ring-1 C4 YES +E5O ring-1 N4 YES +E5O ring-1 C1 YES +E5O ring-1 C2 YES +E5O ring-1 N5 YES +E5O ring-1 C3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +E5O acedrg 312 'dictionary generator' +E5O 'acedrg_database' 12 'data source' +E5O rdkit 2019.09.1 'Chemoinformatics tool' +E5O servalcat 0.4.93 'optimization tool' +E5O metalCoord 0.1.68 'metal coordination analysis' diff --git a/e/EFE.cif b/e/EFE.cif index bd0f08b4f7..515437269b 100644 --- a/e/EFE.cif +++ b/e/EFE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level EFE EFE "ENANTIO-PYOCHELIN FE(III)" NON-POLYMER 35 21 . data_comp_EFE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,42 +20,42 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EFE FE3 FE3 FE FE 2.00 60.757 -16.530 -11.098 -EFE C1 C1 C CR6 0 61.814 -14.460 -12.609 -EFE N1 N1 N NRD5 0 62.872 -16.790 -11.076 -EFE O1 O1 O OC -1 60.938 -15.363 -12.589 -EFE S1 S1 S S2 0 64.371 -15.494 -9.538 -EFE C2 C2 C CR16 0 61.562 -13.365 -13.480 -EFE N2 N2 N N30 0 61.042 -18.169 -9.796 -EFE S2 S2 S S2 0 62.588 -20.188 -9.024 -EFE C3 C3 C CR16 0 62.469 -12.330 -13.580 -EFE C4 C4 C CR16 0 63.627 -12.351 -12.840 -EFE C5 C5 C CR16 0 63.896 -13.410 -11.987 -EFE C6 C6 C CR6 0 63.012 -14.486 -11.842 -EFE C12 C12 C CR5 0 63.327 -15.603 -10.922 -EFE C13 C13 C CH2 0 64.732 -17.247 -9.561 -EFE C14 C14 C CH1 0 63.492 -17.842 -10.228 -EFE C15 C15 C CH1 0 62.418 -18.386 -9.278 -EFE C16 C16 C CH2 0 61.436 -20.559 -10.355 -EFE C17 C17 C CH1 0 60.405 -19.400 -10.335 -EFE C18 C18 C CH3 0 60.141 -17.336 -8.985 -EFE C19 C19 C C 0 59.878 -19.103 -11.749 -EFE O20 O20 O O 0 58.965 -19.838 -12.189 -EFE O21 O21 O OC -1 60.399 -18.142 -12.362 -EFE H2 H2 H H 0 60.770 -13.351 -13.988 -EFE H3 H3 H H 0 62.291 -11.607 -14.160 -EFE H4 H4 H H 0 64.243 -11.640 -12.911 -EFE H5 H5 H H 0 64.694 -13.403 -11.490 -EFE H13 H13 H H 0 64.861 -17.590 -8.649 -EFE H13A H13A H H 0 65.539 -17.427 -10.091 -EFE H14 H14 H H 0 63.776 -18.581 -10.820 -EFE H15 H15 H H 0 62.528 -17.958 -8.380 -EFE H16 H16 H H 0 60.998 -21.417 -10.190 -EFE H16A H16A H H 0 61.914 -20.602 -11.206 -EFE H17 H17 H H 0 59.654 -19.678 -9.758 -EFE H18 H18 H H 0 59.963 -17.772 -8.137 -EFE H18A H18A H H 0 59.305 -17.195 -9.456 -EFE H18B H18B H H 0 60.554 -16.475 -8.819 +EFE FE3 FE3 FE FE 2.00 60.811 -16.662 -11.259 +EFE C1 C1 C CR6 0 61.950 -14.589 -12.913 +EFE N1 N1 N NRD5 1 62.700 -16.590 -10.958 +EFE O1 O1 O OC -1 61.042 -15.456 -12.789 +EFE S1 S1 S S2 0 65.151 -15.829 -10.596 +EFE C2 C2 C CR16 0 61.651 -13.537 -13.821 +EFE N2 N2 N N30 1 60.751 -17.993 -9.767 +EFE S2 S2 S S2 0 62.297 -19.756 -8.558 +EFE C3 C3 C CR16 0 62.568 -12.534 -14.054 +EFE C4 C4 C CR16 0 63.782 -12.548 -13.413 +EFE C5 C5 C CR16 0 64.098 -13.567 -12.528 +EFE C6 C6 C CR6 0 63.210 -14.623 -12.254 +EFE C12 C12 C CR5 0 63.536 -15.703 -11.307 +EFE C13 C13 C CH2 0 64.557 -17.150 -9.509 +EFE C14 C14 C CH1 0 63.253 -17.664 -10.111 +EFE C15 C15 C CH1 0 62.115 -18.045 -9.161 +EFE C16 C16 C CH2 0 61.253 -20.456 -9.846 +EFE C17 C17 C CH1 0 60.343 -19.297 -10.358 +EFE C18 C18 C CH3 0 59.706 -17.364 -8.946 +EFE C19 C19 C C 0 60.388 -19.190 -11.891 +EFE O20 O20 O O 0 59.708 -20.013 -12.546 +EFE O21 O21 O OC -1 61.098 -18.283 -12.380 +EFE H2 H2 H H 0 60.819 -13.529 -14.261 +EFE H3 H3 H H 0 62.358 -11.838 -14.655 +EFE H4 H4 H H 0 64.406 -11.860 -13.574 +EFE H5 H5 H H 0 64.936 -13.550 -12.103 +EFE H13 H13 H H 0 64.415 -16.806 -8.613 +EFE H13A H13A H H 0 65.210 -17.865 -9.461 +EFE H14 H14 H H 0 63.447 -18.442 -10.688 +EFE H15 H15 H H 0 62.167 -17.448 -8.359 +EFE H16 H16 H H 0 60.707 -21.175 -9.474 +EFE H16A H16A H H 0 61.812 -20.821 -10.560 +EFE H17 H17 H H 0 59.423 -19.524 -10.082 +EFE H18 H18 H H 0 59.553 -17.890 -8.145 +EFE H18A H18A H H 0 58.880 -17.300 -9.452 +EFE H18B H18B H H 0 59.984 -16.471 -8.692 loop_ _chem_comp_acedrg.comp_id @@ -108,17 +107,17 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EFE N1 FE3 SING n 2.17 0.06 2.17 0.06 -EFE O1 FE3 SING n 1.98 0.09 1.98 0.09 -EFE N2 FE3 SING n 2.17 0.06 2.17 0.06 -EFE FE3 O21 SING n 2.03 0.08 2.03 0.08 +EFE N1 FE3 SINGLE n 1.98 0.04 1.98 0.04 +EFE O1 FE3 SINGLE n 1.98 0.06 1.98 0.06 +EFE N2 FE3 SINGLE n 1.98 0.04 1.98 0.04 +EFE FE3 O21 SINGLE n 2.000 0.04 2.000 0.04 EFE C1 O1 SINGLE n 1.255 0.0200 1.255 0.0200 EFE C1 C2 DOUBLE y 1.424 0.0147 1.424 0.0147 -EFE C1 C6 SINGLE y 1.411 0.0200 1.411 0.0200 -EFE N1 C12 DOUBLE n 1.276 0.0100 1.276 0.0100 -EFE N1 C14 SINGLE n 1.479 0.0100 1.479 0.0100 -EFE S1 C12 SINGLE n 1.742 0.0152 1.742 0.0152 -EFE S1 C13 SINGLE n 1.807 0.0186 1.807 0.0186 +EFE C1 C6 SINGLE y 1.403 0.0200 1.403 0.0200 +EFE N1 C12 DOUBLE n 1.267 0.0112 1.267 0.0112 +EFE N1 C14 SINGLE n 1.475 0.0100 1.475 0.0100 +EFE S1 C12 SINGLE n 1.767 0.0100 1.767 0.0100 +EFE S1 C13 SINGLE n 1.812 0.0100 1.812 0.0100 EFE C2 C3 SINGLE y 1.382 0.0125 1.382 0.0125 EFE N2 C15 SINGLE n 1.454 0.0200 1.454 0.0200 EFE N2 C17 SINGLE n 1.470 0.0121 1.470 0.0121 @@ -127,8 +126,8 @@ EFE S2 C15 SINGLE n 1.830 0.0192 1.830 0.0192 EFE S2 C16 SINGLE n 1.800 0.0100 1.800 0.0100 EFE C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 EFE C4 C5 SINGLE y 1.385 0.0102 1.385 0.0102 -EFE C5 C6 DOUBLE y 1.396 0.0100 1.396 0.0100 -EFE C6 C12 SINGLE n 1.475 0.0100 1.475 0.0100 +EFE C5 C6 DOUBLE y 1.399 0.0110 1.399 0.0110 +EFE C6 C12 SINGLE n 1.464 0.0100 1.464 0.0100 EFE C13 C14 SINGLE n 1.520 0.0123 1.520 0.0123 EFE C14 C15 SINGLE n 1.518 0.0129 1.518 0.0129 EFE C16 C17 SINGLE n 1.546 0.0174 1.546 0.0174 @@ -139,8 +138,8 @@ EFE C2 H2 SINGLE n 1.085 0.0150 0.941 0.0175 EFE C3 H3 SINGLE n 1.085 0.0150 0.944 0.0172 EFE C4 H4 SINGLE n 1.085 0.0150 0.943 0.0175 EFE C5 H5 SINGLE n 1.085 0.0150 0.942 0.0155 -EFE C13 H13 SINGLE n 1.092 0.0100 0.982 0.0161 -EFE C13 H13A SINGLE n 1.092 0.0100 0.982 0.0161 +EFE C13 H13 SINGLE n 1.092 0.0100 0.970 0.0100 +EFE C13 H13A SINGLE n 1.092 0.0100 0.970 0.0100 EFE C14 H14 SINGLE n 1.092 0.0100 0.988 0.0162 EFE C15 H15 SINGLE n 1.092 0.0100 0.997 0.0200 EFE C16 H16 SINGLE n 1.092 0.0100 0.977 0.0101 @@ -157,80 +156,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EFE FE3 O1 C1 109.47 5.0 -EFE FE3 O21 C19 109.47 5.0 -EFE O1 C1 C2 119.378 2.94 -EFE O1 C1 C6 120.799 3.00 -EFE C2 C1 C6 119.823 1.50 -EFE C12 N1 C14 108.995 3.00 -EFE C12 S1 C13 109.471 3.00 -EFE C1 C2 C3 120.377 1.50 -EFE C1 C2 H2 119.396 1.50 -EFE C3 C2 H2 120.226 1.50 -EFE C15 N2 C17 108.354 3.00 -EFE C15 N2 C18 114.914 3.00 -EFE C17 N2 C18 112.627 1.50 -EFE C15 S2 C16 93.435 2.35 -EFE C2 C3 C4 120.124 1.50 -EFE C2 C3 H3 119.743 1.50 -EFE C4 C3 H3 120.133 1.50 -EFE C3 C4 C5 119.736 1.50 -EFE C3 C4 H4 120.218 1.50 -EFE C5 C4 H4 120.046 1.50 -EFE C4 C5 C6 121.002 1.50 -EFE C4 C5 H5 119.757 1.50 -EFE C6 C5 H5 119.241 1.50 -EFE C1 C6 C5 118.937 2.74 -EFE C1 C6 C12 120.575 2.10 -EFE C5 C6 C12 120.488 2.73 -EFE N1 C12 S1 116.781 3.00 -EFE N1 C12 C6 122.161 1.50 -EFE S1 C12 C6 121.058 3.00 -EFE S1 C13 C14 106.697 3.00 -EFE S1 C13 H13 109.952 1.60 -EFE S1 C13 H13A 109.952 1.60 -EFE C14 C13 H13 110.505 1.50 -EFE C14 C13 H13A 110.505 1.50 -EFE H13 C13 H13A 108.541 1.50 -EFE N1 C14 C13 105.179 3.00 -EFE N1 C14 C15 108.813 3.00 -EFE N1 C14 H14 108.892 1.50 -EFE C13 C14 C15 114.334 3.00 -EFE C13 C14 H14 110.448 1.99 -EFE C15 C14 H14 110.510 3.00 -EFE N2 C15 S2 106.148 2.71 -EFE N2 C15 C14 110.595 3.00 -EFE N2 C15 H15 110.724 1.73 -EFE S2 C15 C14 110.693 3.00 -EFE S2 C15 H15 108.102 1.85 -EFE C14 C15 H15 110.010 2.80 -EFE S2 C16 C17 104.868 1.50 -EFE S2 C16 H16 110.191 2.28 -EFE S2 C16 H16A 110.191 2.28 -EFE C17 C16 H16 110.968 3.00 -EFE C17 C16 H16A 110.968 3.00 -EFE H16 C16 H16A 109.235 2.19 -EFE N2 C17 C16 103.019 3.00 -EFE N2 C17 C19 111.233 3.00 -EFE N2 C17 H17 109.516 1.50 -EFE C16 C17 C19 112.316 3.00 -EFE C16 C17 H17 109.842 3.00 -EFE C19 C17 H17 109.588 1.50 -EFE N2 C18 H18 109.529 1.50 -EFE N2 C18 H18A 109.529 1.50 -EFE N2 C18 H18B 109.529 1.50 -EFE H18 C18 H18A 109.447 1.93 -EFE H18 C18 H18B 109.447 1.93 -EFE H18A C18 H18B 109.447 1.93 -EFE C17 C19 O20 117.202 3.00 -EFE C17 C19 O21 117.202 3.00 -EFE O20 C19 O21 125.597 1.52 -EFE N1 FE3 O1 90.794 6.733 -EFE N1 FE3 O21 89.971 8.348 -EFE N1 FE3 N2 84.802 9.087 -EFE O1 FE3 O21 90.017 8.786 -EFE O1 FE3 N2 165.556 7.794 -EFE O21 FE3 N2 89.971 8.348 +EFE FE3 N1 C12 125.5025 5.0 +EFE FE3 N1 C14 125.5025 5.0 +EFE FE3 O1 C1 109.47 5.0 +EFE FE3 N2 C15 109.47 5.0 +EFE FE3 N2 C17 109.47 5.0 +EFE FE3 N2 C18 109.47 5.0 +EFE FE3 O21 C19 109.47 5.0 +EFE O1 C1 C2 119.378 2.94 +EFE O1 C1 C6 120.799 3.00 +EFE C2 C1 C6 119.823 1.50 +EFE C12 N1 C14 108.995 3.00 +EFE C12 S1 C13 90.051 1.50 +EFE C1 C2 C3 120.377 1.50 +EFE C1 C2 H2 119.396 1.50 +EFE C3 C2 H2 120.226 1.50 +EFE C15 N2 C17 108.354 3.00 +EFE C15 N2 C18 114.914 3.00 +EFE C17 N2 C18 112.627 1.50 +EFE C15 S2 C16 93.435 2.35 +EFE C2 C3 C4 120.124 1.50 +EFE C2 C3 H3 119.743 1.50 +EFE C4 C3 H3 120.133 1.50 +EFE C3 C4 C5 119.736 1.50 +EFE C3 C4 H4 120.218 1.50 +EFE C5 C4 H4 120.046 1.50 +EFE C4 C5 C6 121.002 1.50 +EFE C4 C5 H5 119.757 1.50 +EFE C6 C5 H5 119.241 1.50 +EFE C1 C6 C5 118.937 2.74 +EFE C1 C6 C12 120.575 2.10 +EFE C5 C6 C12 120.488 2.73 +EFE N1 C12 S1 117.694 1.50 +EFE N1 C12 C6 122.971 1.50 +EFE S1 C12 C6 119.334 1.50 +EFE S1 C13 C14 107.107 3.00 +EFE S1 C13 H13 110.497 1.50 +EFE S1 C13 H13A 110.497 1.50 +EFE C14 C13 H13 110.505 1.50 +EFE C14 C13 H13A 110.505 1.50 +EFE H13 C13 H13A 108.541 1.50 +EFE N1 C14 C13 105.179 3.00 +EFE N1 C14 C15 108.813 3.00 +EFE N1 C14 H14 108.892 1.50 +EFE C13 C14 C15 114.334 3.00 +EFE C13 C14 H14 110.448 1.99 +EFE C15 C14 H14 110.510 3.00 +EFE N2 C15 S2 106.148 2.71 +EFE N2 C15 C14 110.595 3.00 +EFE N2 C15 H15 110.724 1.73 +EFE S2 C15 C14 110.693 3.00 +EFE S2 C15 H15 108.102 1.85 +EFE C14 C15 H15 110.010 2.80 +EFE S2 C16 C17 104.868 1.50 +EFE S2 C16 H16 110.191 2.28 +EFE S2 C16 H16A 110.191 2.28 +EFE C17 C16 H16 110.968 3.00 +EFE C17 C16 H16A 110.968 3.00 +EFE H16 C16 H16A 109.235 2.19 +EFE N2 C17 C16 103.019 3.00 +EFE N2 C17 C19 111.233 3.00 +EFE N2 C17 H17 109.516 1.50 +EFE C16 C17 C19 112.316 3.00 +EFE C16 C17 H17 109.842 3.00 +EFE C19 C17 H17 109.588 1.50 +EFE N2 C18 H18 109.529 1.50 +EFE N2 C18 H18A 109.529 1.50 +EFE N2 C18 H18B 109.529 1.50 +EFE H18 C18 H18A 109.447 1.93 +EFE H18 C18 H18B 109.447 1.93 +EFE H18A C18 H18B 109.447 1.93 +EFE C17 C19 O20 117.202 3.00 +EFE C17 C19 O21 117.202 3.00 +EFE O20 C19 O21 125.597 1.52 +EFE N1 FE3 O1 90.0 5.0 +EFE N1 FE3 N2 90.0 5.0 +EFE O1 FE3 N2 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -242,32 +243,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EFE const_23 C2 C1 C6 C5 0.000 0.0 1 -EFE const_26 O1 C1 C6 C12 0.000 0.0 1 -EFE const_sp2_sp2_3 C6 C1 C2 C3 0.000 0.0 1 -EFE const_sp2_sp2_6 O1 C1 C2 H2 0.000 0.0 1 -EFE sp2_sp2_27 N1 C12 C6 C1 180.000 5.0 2 -EFE sp2_sp2_30 S1 C12 C6 C5 180.000 5.0 2 -EFE sp3_sp3_4 S1 C13 C14 N1 -60.000 10.0 3 -EFE sp3_sp3_46 N1 C14 C15 N2 180.000 10.0 3 -EFE sp3_sp3_26 S2 C16 C17 C19 60.000 10.0 3 -EFE sp2_sp3_6 O20 C19 C17 N2 0.000 20.0 6 -EFE sp2_sp2_1 S1 C12 N1 C14 0.000 5.0 1 -EFE sp2_sp3_3 C12 N1 C14 C13 0.000 20.0 6 -EFE sp3_sp3_1 C14 C13 S1 C12 60.000 10.0 3 -EFE const_sp2_sp2_7 C1 C2 C3 C4 0.000 0.0 1 -EFE const_10 H2 C2 C3 H3 0.000 0.0 1 -EFE sp3_sp3_14 S2 C15 N2 C18 180.000 10.0 3 -EFE sp3_sp3_37 C19 C17 N2 C18 180.000 10.0 3 -EFE sp3_sp3_41 H18 C18 N2 C15 -60.000 10.0 3 -EFE sp3_sp3_19 N2 C15 S2 C16 -60.000 10.0 3 -EFE sp3_sp3_22 C17 C16 S2 C15 60.000 10.0 3 -EFE const_11 C2 C3 C4 C5 0.000 0.0 1 -EFE const_14 H3 C3 C4 H4 0.000 0.0 1 -EFE const_15 C3 C4 C5 C6 0.000 0.0 1 -EFE const_18 H4 C4 C5 H5 0.000 0.0 1 -EFE const_19 C4 C5 C6 C1 0.000 0.0 1 -EFE const_22 H5 C5 C6 C12 0.000 0.0 1 +EFE const_0 O1 C1 C6 C5 180.000 0.0 1 +EFE const_1 O1 C1 C2 C3 180.000 0.0 1 +EFE sp2_sp2_1 N1 C12 C6 C1 180.000 5.0 2 +EFE sp3_sp3_1 S1 C13 C14 N1 -60.000 10.0 3 +EFE sp3_sp3_2 N1 C14 C15 N2 180.000 10.0 3 +EFE sp3_sp3_3 S2 C16 C17 C19 60.000 10.0 3 +EFE sp2_sp3_1 O20 C19 C17 N2 0.000 20.0 6 +EFE sp2_sp2_2 S1 C12 N1 C14 0.000 5.0 1 +EFE sp2_sp3_2 C12 N1 C14 C13 0.000 20.0 6 +EFE sp2_sp2_3 N1 C12 S1 C13 0.000 5.0 1 +EFE sp2_sp3_3 C14 C13 S1 C12 60.000 20.0 3 +EFE const_2 C1 C2 C3 C4 0.000 0.0 1 +EFE sp3_sp3_4 S2 C15 N2 C18 180.000 10.0 3 +EFE sp3_sp3_5 C19 C17 N2 C18 180.000 10.0 3 +EFE sp3_sp3_6 H18 C18 N2 C15 -60.000 10.0 3 +EFE sp3_sp3_7 N2 C15 S2 C16 -60.000 10.0 3 +EFE sp3_sp3_8 C17 C16 S2 C15 60.000 10.0 3 +EFE const_3 C2 C3 C4 C5 0.000 0.0 1 +EFE const_4 C3 C4 C5 C6 0.000 0.0 1 +EFE const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -277,16 +272,20 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -EFE chir_1 C14 N1 C15 C13 positive -EFE chir_2 C15 S2 N2 C14 positive -EFE chir_3 C17 N2 C16 C19 positive -EFE chir_4 N2 C15 C17 C18 both +EFE chir_1 N2 C15 C17 C18 both +EFE chir_2 C14 N1 C15 C13 positive +EFE chir_3 C15 S2 N2 C14 positive +EFE chir_4 C17 N2 C16 C19 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +EFE plan-4 FE3 0.060 +EFE plan-4 N1 0.060 +EFE plan-4 C12 0.060 +EFE plan-4 C14 0.060 EFE plan-1 C1 0.020 EFE plan-1 C12 0.020 EFE plan-1 C2 0.020 @@ -335,14 +334,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -EFE acedrg 290 "dictionary generator" -EFE acedrg_database 12 "data source" -EFE rdkit 2019.09.1 "Chemoinformatics tool" -EFE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EFE servalcat 0.4.62 'optimization tool' +EFE acedrg 311 'dictionary generator' +EFE 'acedrg_database' 12 'data source' +EFE rdkit 2019.09.1 'Chemoinformatics tool' +EFE servalcat 0.4.93 'optimization tool' +EFE metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EFK.cif b/e/EFK.cif index c2d274d0c8..4bdba42629 100644 --- a/e/EFK.cif +++ b/e/EFK.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level EFK EFK oxidanyl(oxidanylidene)molybdenum NON-POLYMER 3 2 . data_comp_EFK - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,10 +20,10 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EFK MO MO MO MO 3.00 -5.475 -2.364 -17.313 -EFK OT1 OT1 O O -2 -3.896 -1.851 -17.353 -EFK OT2 OT2 O O -1 -5.700 -1.788 -18.854 -EFK H1 H1 H H 0 -6.549 -1.726 -19.018 +EFK MO MO MO MO 3.00 -5.529 -2.441 -17.318 +EFK OT1 OT1 O O -1 -3.955 -1.934 -17.453 +EFK OT2 OT2 O O -1 -5.856 -1.828 -18.826 +EFK H1 H1 H H 0 -6.714 -1.782 -18.939 loop_ _chem_comp_acedrg.comp_id @@ -44,8 +43,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EFK OT2 MO SING n 1.66 0.02 1.66 0.02 -EFK MO OT1 DOUB n 1.66 0.02 1.66 0.02 +EFK OT2 MO SINGLE n 1.66 0.02 1.66 0.02 +EFK MO OT1 SINGLE n 1.66 0.02 1.66 0.02 EFK OT2 H1 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ @@ -63,14 +62,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -EFK acedrg 289 "dictionary generator" -EFK acedrg_database 12 "data source" -EFK rdkit 2019.09.1 "Chemoinformatics tool" -EFK servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EFK servalcat 0.4.62 'optimization tool' +EFK acedrg 311 'dictionary generator' +EFK 'acedrg_database' 12 'data source' +EFK rdkit 2019.09.1 'Chemoinformatics tool' +EFK servalcat 0.4.93 'optimization tool' +EFK metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EL9.cif b/e/EL9.cif new file mode 100644 index 0000000000..d6df4fb290 --- /dev/null +++ b/e/EL9.cif @@ -0,0 +1,398 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +EL9 EL9 "cyclometalated-carbene platinum(II) complex" NON-POLYMER 41 26 . + +data_comp_EL9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +EL9 PT1 PT1 PT PT 3.00 10.013 -24.045 -1.719 +EL9 N1 N1 N NRD6 1 10.446 -24.096 -3.864 +EL9 C2 C2 C CR16 0 12.694 -22.924 -0.705 +EL9 C3 C3 C CR6 0 14.042 -22.680 -0.834 +EL9 C4 C4 C CR16 0 14.648 -22.695 -2.065 +EL9 C5 C5 C CR6 0 13.879 -22.958 -3.179 +EL9 C6 C6 C CR6 0 12.518 -23.232 -3.058 +EL9 F2 F2 F F 0 14.521 -22.982 -4.373 +EL9 F1 F1 F F 0 14.788 -22.410 0.271 +EL9 C1 C1 C CR6 -1 11.911 -23.230 -1.806 +EL9 C7 C7 C CR6 0 11.614 -23.520 -4.212 +EL9 C8 C8 C CR16 0 11.844 -23.106 -5.525 +EL9 C9 C9 C CR16 0 10.916 -23.395 -6.503 +EL9 C10 C10 C CR16 0 9.759 -24.043 -6.158 +EL9 C11 C11 C CR16 0 9.577 -24.394 -4.842 +EL9 C12 C12 C CSP -2 9.565 -24.812 0.181 +EL9 N3 N3 N NH0 0 10.134 -25.302 1.343 +EL9 C15 C15 C CH3 0 11.570 -25.390 1.603 +EL9 C14 C14 C CR15 0 9.163 -25.684 2.197 +EL9 C13 C13 C CR15 0 7.978 -25.464 1.618 +EL9 N2 N2 N NR5 0 8.223 -24.924 0.365 +EL9 C16 C16 C CR6 0 7.259 -24.526 -0.628 +EL9 N4 N4 N NRD6 1 7.820 -23.981 -1.698 +EL9 C20 C20 C CR16 0 6.979 -23.570 -2.663 +EL9 C19 C19 C CR16 0 5.619 -23.732 -2.611 +EL9 C18 C18 C CR16 0 5.071 -24.324 -1.496 +EL9 C17 C17 C CR16 0 5.898 -24.742 -0.472 +EL9 H2 H2 H H 0 12.315 -22.905 0.153 +EL9 H4 H4 H H 0 15.556 -22.525 -2.149 +EL9 H8 H8 H H 0 12.639 -22.664 -5.754 +EL9 H9 H9 H H 0 11.075 -23.147 -7.399 +EL9 H10 H10 H H 0 9.107 -24.249 -6.807 +EL9 H11 H11 H H 0 8.779 -24.833 -4.603 +EL9 H15 H15 H H 0 11.737 -26.011 2.329 +EL9 H9L H9L H H 0 11.908 -24.516 1.848 +EL9 H9M H9M H H 0 12.026 -25.700 0.807 +EL9 H14 H14 H H 0 9.306 -26.047 3.056 +EL9 H13 H13 H H 0 7.134 -25.641 2.001 +EL9 H20 H20 H H 0 7.348 -23.167 -3.430 +EL9 H19 H19 H H 0 5.071 -23.440 -3.321 +EL9 H18 H18 H H 0 4.137 -24.445 -1.429 +EL9 H17 H17 H H 0 5.543 -25.153 0.307 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +EL9 N1 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +EL9 C2 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +EL9 C3 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +EL9 C4 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +EL9 C5 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +EL9 C6 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +EL9 F2 F(C[6a]C[6a]2) +EL9 F1 F(C[6a]C[6a]2) +EL9 C1 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +EL9 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +EL9 C8 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +EL9 C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +EL9 C10 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +EL9 C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +EL9 C12 C[5](N[5]C[6a]C[5])(N[5]C[5]C){1|C<3>,1|N<2>,2|H<1>} +EL9 N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<3>,1|H<1>} +EL9 C15 C(N[5]C[5]2)(H)3 +EL9 C14 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<3>} +EL9 C13 C[5](N[5]C[6a]C[5])(C[5]N[5]H)(H){1|C<3>,1|C<4>,1|N<2>} +EL9 N2 N[5](C[6a]C[6a]N[6a])(C[5]C[5]H)(C[5]N[5]){1|C<4>,2|C<3>,2|H<1>} +EL9 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N[5]C[5]2){1|N<3>,2|C<3>,3|H<1>} +EL9 N4 N[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +EL9 C20 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>} +EL9 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +EL9 C18 C[6a](C[6a]C[6a]H)2(H){1|H<1>,1|N<2>,1|N<3>} +EL9 C17 C[6a](C[6a]N[6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +EL9 H2 H(C[6a]C[6a]2) +EL9 H4 H(C[6a]C[6a]2) +EL9 H8 H(C[6a]C[6a]2) +EL9 H9 H(C[6a]C[6a]2) +EL9 H10 H(C[6a]C[6a]2) +EL9 H11 H(C[6a]C[6a]N[6a]) +EL9 H15 H(CN[5]HH) +EL9 H9L H(CN[5]HH) +EL9 H9M H(CN[5]HH) +EL9 H14 H(C[5]C[5]N[5]) +EL9 H13 H(C[5]C[5]N[5]) +EL9 H20 H(C[6a]C[6a]N[6a]) +EL9 H19 H(C[6a]C[6a]2) +EL9 H18 H(C[6a]C[6a]2) +EL9 H17 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +EL9 N1 PT1 SINGLE n 2.09 0.05 2.09 0.05 +EL9 C1 PT1 SINGLE n 1.98 0.04 1.98 0.04 +EL9 PT1 C12 SINGLE n 1.98 0.04 1.98 0.04 +EL9 N4 PT1 SINGLE n 2.09 0.05 2.09 0.05 +EL9 N1 C7 DOUBLE y 1.348 0.0131 1.348 0.0131 +EL9 N1 C11 SINGLE y 1.341 0.0161 1.341 0.0161 +EL9 C2 C3 DOUBLE y 1.376 0.0108 1.376 0.0108 +EL9 C2 C1 SINGLE y 1.391 0.0200 1.391 0.0200 +EL9 C3 C4 SINGLE y 1.372 0.0100 1.372 0.0100 +EL9 C3 F1 SINGLE n 1.360 0.0122 1.360 0.0122 +EL9 C4 C5 DOUBLE y 1.378 0.0100 1.378 0.0100 +EL9 C5 C6 SINGLE y 1.386 0.0104 1.386 0.0104 +EL9 C5 F2 SINGLE n 1.356 0.0143 1.356 0.0143 +EL9 C6 C1 DOUBLE y 1.391 0.0200 1.391 0.0200 +EL9 C6 C7 SINGLE n 1.488 0.0100 1.488 0.0100 +EL9 C7 C8 SINGLE y 1.389 0.0116 1.389 0.0116 +EL9 C8 C9 DOUBLE y 1.380 0.0125 1.380 0.0125 +EL9 C9 C10 SINGLE y 1.373 0.0140 1.373 0.0140 +EL9 C10 C11 DOUBLE y 1.376 0.0147 1.376 0.0147 +EL9 C12 N3 SINGLE y 1.362 0.0200 1.362 0.0200 +EL9 N3 C15 SINGLE n 1.463 0.0100 1.463 0.0100 +EL9 N3 C14 SINGLE y 1.343 0.0143 1.343 0.0143 +EL9 C14 C13 DOUBLE y 1.339 0.0150 1.339 0.0150 +EL9 C13 N2 SINGLE y 1.385 0.0130 1.385 0.0130 +EL9 N2 C16 SINGLE n 1.430 0.0200 1.430 0.0200 +EL9 C16 N4 DOUBLE y 1.326 0.0123 1.326 0.0123 +EL9 C16 C17 SINGLE y 1.378 0.0148 1.378 0.0148 +EL9 N4 C20 SINGLE y 1.343 0.0124 1.343 0.0124 +EL9 C20 C19 DOUBLE y 1.373 0.0197 1.373 0.0197 +EL9 C19 C18 SINGLE y 1.379 0.0142 1.379 0.0142 +EL9 C18 C17 DOUBLE y 1.383 0.0178 1.383 0.0178 +EL9 C12 N2 SINGLE y 1.362 0.0200 1.362 0.0200 +EL9 C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +EL9 C4 H4 SINGLE n 1.085 0.0150 0.927 0.0200 +EL9 C8 H8 SINGLE n 1.085 0.0150 0.943 0.0188 +EL9 C9 H9 SINGLE n 1.085 0.0150 0.943 0.0195 +EL9 C10 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +EL9 C11 H11 SINGLE n 1.085 0.0150 0.944 0.0200 +EL9 C15 H15 SINGLE n 1.092 0.0100 0.969 0.0154 +EL9 C15 H9L SINGLE n 1.092 0.0100 0.969 0.0154 +EL9 C15 H9M SINGLE n 1.092 0.0100 0.969 0.0154 +EL9 C14 H14 SINGLE n 1.085 0.0150 0.944 0.0137 +EL9 C13 H13 SINGLE n 1.085 0.0150 0.944 0.0137 +EL9 C20 H20 SINGLE n 1.085 0.0150 0.943 0.0175 +EL9 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +EL9 C18 H18 SINGLE n 1.085 0.0150 0.944 0.0187 +EL9 C17 H17 SINGLE n 1.085 0.0150 0.950 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +EL9 PT1 N1 C7 121.0725 5.0 +EL9 PT1 N1 C11 121.0725 5.0 +EL9 PT1 C1 C2 119.6745 5.0 +EL9 PT1 C1 C6 119.6745 5.0 +EL9 PT1 C12 N3 125.7385 5.0 +EL9 PT1 C12 N2 125.7385 5.0 +EL9 PT1 N4 C16 121.8950 5.0 +EL9 PT1 N4 C20 121.8950 5.0 +EL9 C7 N1 C11 117.855 1.50 +EL9 C3 C2 C1 120.651 1.63 +EL9 C3 C2 H2 118.985 1.50 +EL9 C1 C2 H2 120.364 1.50 +EL9 C2 C3 C4 119.875 1.50 +EL9 C2 C3 F1 120.542 2.71 +EL9 C4 C3 F1 119.583 1.50 +EL9 C3 C4 C5 117.517 1.50 +EL9 C3 C4 H4 121.329 1.50 +EL9 C5 C4 H4 121.154 1.50 +EL9 C4 C5 C6 120.656 1.61 +EL9 C4 C5 F2 118.608 1.50 +EL9 C6 C5 F2 120.735 1.50 +EL9 C5 C6 C1 120.651 1.63 +EL9 C5 C6 C7 119.792 1.50 +EL9 C1 C6 C7 119.557 2.44 +EL9 C2 C1 C6 120.651 3.00 +EL9 N1 C7 C6 116.843 1.81 +EL9 N1 C7 C8 121.448 1.50 +EL9 C6 C7 C8 121.708 1.50 +EL9 C7 C8 C9 119.290 1.50 +EL9 C7 C8 H8 120.202 1.50 +EL9 C9 C8 H8 120.508 1.50 +EL9 C8 C9 C10 119.268 1.50 +EL9 C8 C9 H9 120.272 1.50 +EL9 C10 C9 H9 120.459 1.50 +EL9 C9 C10 C11 118.490 1.50 +EL9 C9 C10 H10 120.818 1.50 +EL9 C11 C10 H10 120.683 1.50 +EL9 N1 C11 C10 123.660 1.50 +EL9 N1 C11 H11 117.868 1.86 +EL9 C10 C11 H11 118.470 1.50 +EL9 N3 C12 N2 108.523 3.00 +EL9 C12 N3 C15 123.844 3.00 +EL9 C12 N3 C14 108.523 3.00 +EL9 C15 N3 C14 127.633 1.61 +EL9 N3 C15 H15 109.806 3.00 +EL9 N3 C15 H9L 109.806 3.00 +EL9 N3 C15 H9M 109.806 3.00 +EL9 H15 C15 H9L 109.447 1.93 +EL9 H15 C15 H9M 109.447 1.93 +EL9 H9L C15 H9M 109.447 1.93 +EL9 N3 C14 C13 107.274 1.50 +EL9 N3 C14 H14 126.141 2.56 +EL9 C13 C14 H14 126.585 1.50 +EL9 C14 C13 N2 107.156 1.50 +EL9 C14 C13 H13 126.279 1.50 +EL9 N2 C13 H13 126.565 1.50 +EL9 C13 N2 C16 125.810 1.50 +EL9 C13 N2 C12 108.523 3.00 +EL9 C16 N2 C12 125.667 2.93 +EL9 N2 C16 N4 114.415 1.50 +EL9 N2 C16 C17 120.735 1.50 +EL9 N4 C16 C17 124.849 1.50 +EL9 C16 N4 C20 116.210 1.50 +EL9 N4 C20 C19 123.678 1.50 +EL9 N4 C20 H20 118.016 1.50 +EL9 C19 C20 H20 118.306 1.50 +EL9 C20 C19 C18 118.611 1.50 +EL9 C20 C19 H19 120.627 1.50 +EL9 C18 C19 H19 120.762 1.50 +EL9 C19 C18 C17 119.560 1.50 +EL9 C19 C18 H18 120.386 1.50 +EL9 C17 C18 H18 120.055 1.50 +EL9 C16 C17 C18 117.092 1.57 +EL9 C16 C17 H17 121.496 1.50 +EL9 C18 C17 H17 121.411 1.50 +EL9 N1 PT1 C1 92.34 6.51 +EL9 N1 PT1 C12 174.21 5.56 +EL9 N1 PT1 N4 84.16 8.28 +EL9 C1 PT1 C12 91.35 5.19 +EL9 C1 PT1 N4 174.21 5.56 +EL9 C12 PT1 N4 92.34 6.51 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +EL9 const_0 C10 C11 N1 C7 0.000 0.0 1 +EL9 const_1 C6 C7 N1 C11 180.000 0.0 1 +EL9 const_2 C7 C8 C9 C10 0.000 0.0 1 +EL9 const_3 C11 C10 C9 C8 0.000 0.0 1 +EL9 const_4 C9 C10 C11 N1 0.000 0.0 1 +EL9 const_5 N2 C12 N3 C15 180.000 0.0 1 +EL9 const_6 N3 C12 N2 C13 0.000 0.0 1 +EL9 sp2_sp3_1 C12 N3 C15 H15 150.000 20.0 6 +EL9 const_7 C13 C14 N3 C15 180.000 0.0 1 +EL9 const_8 N2 C13 C14 N3 0.000 0.0 1 +EL9 const_9 C14 C13 N2 C16 180.000 0.0 1 +EL9 sp2_sp2_1 N4 C16 N2 C13 0.000 5.0 2 +EL9 const_10 C1 C2 C3 F1 180.000 0.0 1 +EL9 const_11 C6 C1 C2 C3 0.000 0.0 1 +EL9 const_12 N2 C16 N4 C20 180.000 0.0 1 +EL9 const_13 N2 C16 C17 C18 180.000 0.0 1 +EL9 const_14 C19 C20 N4 C16 0.000 0.0 1 +EL9 const_15 C18 C19 C20 N4 0.000 0.0 1 +EL9 const_16 C17 C18 C19 C20 0.000 0.0 1 +EL9 const_17 C16 C17 C18 C19 0.000 0.0 1 +EL9 const_18 F1 C3 C4 C5 180.000 0.0 1 +EL9 const_19 C3 C4 C5 F2 180.000 0.0 1 +EL9 const_20 F2 C5 C6 C1 180.000 0.0 1 +EL9 const_21 C2 C1 C6 C5 0.000 0.0 1 +EL9 sp2_sp2_2 C5 C6 C7 N1 0.000 5.0 2 +EL9 const_22 N1 C7 C8 C9 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +EL9 plan-5 PT1 0.060 +EL9 plan-5 N1 0.060 +EL9 plan-5 C7 0.060 +EL9 plan-5 C11 0.060 +EL9 plan-6 PT1 0.060 +EL9 plan-6 C1 0.060 +EL9 plan-6 C2 0.060 +EL9 plan-6 C6 0.060 +EL9 plan-7 PT1 0.060 +EL9 plan-7 C12 0.060 +EL9 plan-7 N3 0.060 +EL9 plan-7 N2 0.060 +EL9 plan-8 PT1 0.060 +EL9 plan-8 N4 0.060 +EL9 plan-8 C16 0.060 +EL9 plan-8 C20 0.060 +EL9 plan-1 C10 0.020 +EL9 plan-1 C11 0.020 +EL9 plan-1 C6 0.020 +EL9 plan-1 C7 0.020 +EL9 plan-1 C8 0.020 +EL9 plan-1 C9 0.020 +EL9 plan-1 H10 0.020 +EL9 plan-1 H11 0.020 +EL9 plan-1 H8 0.020 +EL9 plan-1 H9 0.020 +EL9 plan-1 N1 0.020 +EL9 plan-2 C12 0.020 +EL9 plan-2 C13 0.020 +EL9 plan-2 C14 0.020 +EL9 plan-2 C15 0.020 +EL9 plan-2 C16 0.020 +EL9 plan-2 H13 0.020 +EL9 plan-2 H14 0.020 +EL9 plan-2 N2 0.020 +EL9 plan-2 N3 0.020 +EL9 plan-3 C1 0.020 +EL9 plan-3 C2 0.020 +EL9 plan-3 C3 0.020 +EL9 plan-3 C4 0.020 +EL9 plan-3 C5 0.020 +EL9 plan-3 C6 0.020 +EL9 plan-3 C7 0.020 +EL9 plan-3 F1 0.020 +EL9 plan-3 F2 0.020 +EL9 plan-3 H2 0.020 +EL9 plan-3 H4 0.020 +EL9 plan-4 C16 0.020 +EL9 plan-4 C17 0.020 +EL9 plan-4 C18 0.020 +EL9 plan-4 C19 0.020 +EL9 plan-4 C20 0.020 +EL9 plan-4 H17 0.020 +EL9 plan-4 H18 0.020 +EL9 plan-4 H19 0.020 +EL9 plan-4 H20 0.020 +EL9 plan-4 N2 0.020 +EL9 plan-4 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +EL9 ring-1 N1 YES +EL9 ring-1 C7 YES +EL9 ring-1 C8 YES +EL9 ring-1 C9 YES +EL9 ring-1 C10 YES +EL9 ring-1 C11 YES +EL9 ring-2 C12 NO +EL9 ring-2 N3 NO +EL9 ring-2 C14 NO +EL9 ring-2 C13 NO +EL9 ring-2 N2 NO +EL9 ring-3 C2 YES +EL9 ring-3 C3 YES +EL9 ring-3 C4 YES +EL9 ring-3 C5 YES +EL9 ring-3 C6 YES +EL9 ring-3 C1 YES +EL9 ring-4 C16 YES +EL9 ring-4 N4 YES +EL9 ring-4 C20 YES +EL9 ring-4 C19 YES +EL9 ring-4 C18 YES +EL9 ring-4 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +EL9 acedrg 311 'dictionary generator' +EL9 'acedrg_database' 12 'data source' +EL9 rdkit 2019.09.1 'Chemoinformatics tool' +EL9 servalcat 0.4.93 'optimization tool' +EL9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/ELJ.cif b/e/ELJ.cif index d26b6f248d..e7e1139394 100644 --- a/e/ELJ.cif +++ b/e/ELJ.cif @@ -20,57 +20,57 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ELJ OS1 OS1 OS OS 1.00 -29.479 -20.694 25.251 -ELJ C1 C1 C CR16 0 -30.213 -20.558 22.384 -ELJ C2 C2 C CR16 0 -30.991 -20.823 21.284 -ELJ C3 C3 C CR16 0 -32.340 -20.601 21.372 -ELJ C4 C4 C CR16 0 -32.870 -20.127 22.555 -ELJ C5 C5 C CR6 0 -32.016 -19.881 23.631 -ELJ C6 C6 C C 0 -32.470 -19.360 24.975 -ELJ N1 N1 N NRD6 0 -30.694 -20.104 23.548 -ELJ C7 C7 C CR6 0 -34.665 -18.974 26.310 -ELJ S1 S1 S S1 0 -31.205 -19.162 26.056 -ELJ C8 C8 C CR16 0 -36.016 -18.747 26.059 -ELJ C9 C9 C CR16 0 -36.906 -18.572 27.105 -ELJ C10 C10 C CR16 0 -36.473 -18.627 28.406 -ELJ C11 C11 C CR16 0 -35.146 -18.857 28.668 -ELJ C12 C12 C CR16 0 -34.243 -19.034 27.633 -ELJ C13 C13 C CR6 0 -30.225 -22.324 26.642 -ELJ C14 C14 C CR16 0 -29.745 -21.294 27.409 -ELJ C15 C15 C CR16 0 -28.461 -20.831 27.261 -ELJ C16 C16 C CR6 0 -27.601 -21.386 26.333 -ELJ C17 C17 C CR16 0 -28.086 -22.440 25.576 -ELJ N2 N2 N NH1 0 -33.802 -19.150 25.184 -ELJ C18 C18 C CR16 0 -29.372 -22.895 25.733 -ELJ C19 C19 C CH3 0 -31.646 -22.817 26.799 -ELJ C20 C20 C CH1 0 -26.172 -20.847 26.171 -ELJ C21 C21 C CH3 0 -25.104 -21.874 26.578 -ELJ C22 C22 C CH3 0 -25.889 -20.265 24.775 -ELJ CL1 CL1 CL CL -1 -29.104 -18.294 25.305 -ELJ H1 H1 H H 0 -29.284 -20.714 22.323 -ELJ H2 H2 H H 0 -30.605 -21.147 20.488 -ELJ H3 H3 H H 0 -32.900 -20.771 20.633 -ELJ H4 H4 H H 0 -33.783 -19.974 22.622 -ELJ H5 H5 H H 0 -36.329 -18.705 25.171 -ELJ H6 H6 H H 0 -37.817 -18.415 26.919 -ELJ H7 H7 H H 0 -37.085 -18.508 29.116 -ELJ H8 H8 H H 0 -34.844 -18.896 29.561 -ELJ H9 H9 H H 0 -33.342 -19.190 27.831 -ELJ H231 H231 H H 0 -30.322 -20.871 28.024 -ELJ H211 H211 H H 0 -28.175 -20.095 27.778 -ELJ H221 H221 H H 0 -27.537 -22.830 24.915 -ELJ H10 H10 H H 0 -34.250 -19.006 24.453 -ELJ H24 H24 H H 0 -29.689 -23.589 25.178 -ELJ H14 H14 H H 0 -31.958 -23.198 25.960 -ELJ H15 H15 H H 0 -32.226 -22.077 27.047 -ELJ H16 H16 H H 0 -31.679 -23.498 27.492 -ELJ H17 H17 H H 0 -26.091 -20.090 26.810 -ELJ H18 H18 H H 0 -24.228 -21.450 26.596 -ELJ H19 H19 H H 0 -25.094 -22.610 25.941 -ELJ H20 H20 H H 0 -25.310 -22.220 27.463 -ELJ H21 H21 H H 0 -26.582 -19.622 24.548 -ELJ H22 H22 H H 0 -25.886 -20.980 24.115 -ELJ H23 H23 H H 0 -25.025 -19.819 24.774 +ELJ OS1 OS1 OS OS 1.00 -29.708 -20.743 25.601 +ELJ C1 C1 C CR16 0 -30.209 -20.669 22.608 +ELJ C2 C2 C CR16 0 -30.902 -20.621 21.424 +ELJ C3 C3 C CR16 0 -32.216 -20.239 21.453 +ELJ C4 C4 C CR16 0 -32.798 -19.917 22.662 +ELJ C5 C5 C CR6 0 -32.033 -19.993 23.826 +ELJ C6 C6 C C 0 -32.571 -19.662 25.199 +ELJ N1 N1 N NRD6 1 -30.745 -20.377 23.801 +ELJ C7 C7 C CR6 0 -34.795 -19.118 26.340 +ELJ S1 S1 S S1 0 -31.600 -19.973 26.531 +ELJ C8 C8 C CR16 0 -35.779 -18.136 26.313 +ELJ C9 C9 C CR16 0 -36.753 -18.096 27.296 +ELJ C10 C10 C CR16 0 -36.795 -19.055 28.278 +ELJ C11 C11 C CR16 0 -35.852 -20.053 28.291 +ELJ C12 C12 C CR16 0 -34.867 -20.102 27.319 +ELJ C13 C13 C CR6 0 -30.104 -22.812 26.198 +ELJ C14 C14 C CR16 0 -29.554 -22.158 27.284 +ELJ C15 C15 C CR16 0 -28.336 -21.507 27.194 +ELJ C16 C16 C CR6 0 -27.612 -21.479 26.001 +ELJ C17 C17 C CR16 0 -28.177 -22.142 24.913 +ELJ N2 N2 N NH1 0 -33.820 -19.133 25.298 +ELJ C18 C18 C CR16 0 -29.393 -22.796 25.014 +ELJ C19 C19 C CH3 0 -31.436 -23.522 26.305 +ELJ C20 C20 C CH1 0 -26.248 -20.774 25.856 +ELJ C21 C21 C CH3 0 -25.849 -19.710 26.901 +ELJ C22 C22 C CH3 0 -25.104 -21.796 25.700 +ELJ CL1 CL1 CL CL -1 -28.933 -18.463 25.510 +ELJ H1 H1 H H 0 -29.306 -20.932 22.582 +ELJ H2 H2 H H 0 -30.481 -20.845 20.610 +ELJ H3 H3 H H 0 -32.718 -20.195 20.656 +ELJ H4 H4 H H 0 -33.692 -19.661 22.692 +ELJ H5 H5 H H 0 -35.753 -17.464 25.653 +ELJ H6 H6 H H 0 -37.399 -17.409 27.284 +ELJ H7 H7 H H 0 -37.467 -19.029 28.940 +ELJ H8 H8 H H 0 -35.876 -20.714 28.963 +ELJ H9 H9 H H 0 -34.228 -20.790 27.342 +ELJ H231 H231 H H 0 -30.019 -22.159 28.105 +ELJ H211 H211 H H 0 -27.995 -21.078 27.960 +ELJ H221 H221 H H 0 -27.717 -22.149 24.088 +ELJ H10 H10 H H 0 -34.071 -18.642 24.617 +ELJ H24 H24 H H 0 -29.751 -23.231 24.256 +ELJ H14 H14 H H 0 -31.881 -23.520 25.441 +ELJ H15 H15 H H 0 -32.000 -23.068 26.954 +ELJ H16 H16 H H 0 -31.293 -24.440 26.591 +ELJ H17 H17 H H 0 -26.325 -20.298 24.987 +ELJ H18 H18 H H 0 -25.052 -19.238 26.604 +ELJ H19 H19 H H 0 -25.670 -20.139 27.756 +ELJ H20 H20 H H 0 -26.574 -19.074 27.010 +ELJ H21 H21 H H 0 -25.312 -22.413 24.979 +ELJ H22 H22 H H 0 -24.995 -22.295 26.527 +ELJ H23 H23 H H 0 -24.274 -21.333 25.490 loop_ _chem_comp_acedrg.comp_id @@ -137,15 +137,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ELJ N1 OS1 SING n 2.150 0.04 2.150 0.04 -ELJ S1 OS1 SING n 2.460 0.04 2.460 0.04 -ELJ OS1 CL1 SING n 2.430 0.04 2.430 0.04 -ELJ OS1 C13 SING n 2.200 0.04 2.200 0.04 -ELJ OS1 C14 SING n 2.200 0.04 2.200 0.04 -ELJ OS1 C15 SING n 2.200 0.04 2.200 0.04 -ELJ OS1 C16 SING n 2.200 0.04 2.200 0.04 -ELJ OS1 C17 SING n 2.200 0.04 2.200 0.04 -ELJ OS1 C18 SING n 2.200 0.04 2.200 0.04 +ELJ N1 OS1 SINGLE n 2.09 0.03 2.09 0.03 +ELJ S1 OS1 SINGLE n 2.35 0.05 2.35 0.05 +ELJ OS1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +ELJ OS1 C13 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C14 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C15 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C16 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C17 SINGLE n 2.2 0.06 2.2 0.06 +ELJ OS1 C18 SINGLE n 2.2 0.06 2.2 0.06 ELJ C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 ELJ C1 N1 SINGLE y 1.338 0.0108 1.338 0.0108 ELJ C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 @@ -207,24 +207,6 @@ _chem_comp_angle.value_angle_esd ELJ OS1 N1 C1 121.4515 5.0 ELJ OS1 N1 C5 121.4515 5.0 ELJ OS1 S1 C6 109.47 5.0 -ELJ OS1 C13 C14 109.47 5.0 -ELJ OS1 C13 C18 109.47 5.0 -ELJ OS1 C13 C19 109.47 5.0 -ELJ OS1 C14 C13 109.47 5.0 -ELJ OS1 C14 C15 109.47 5.0 -ELJ OS1 C14 H231 109.47 5.0 -ELJ OS1 C15 C14 109.47 5.0 -ELJ OS1 C15 C16 109.47 5.0 -ELJ OS1 C15 H211 109.47 5.0 -ELJ OS1 C16 C15 109.47 5.0 -ELJ OS1 C16 C17 109.47 5.0 -ELJ OS1 C16 C20 109.47 5.0 -ELJ OS1 C17 C16 109.47 5.0 -ELJ OS1 C17 C18 109.47 5.0 -ELJ OS1 C17 H221 109.47 5.0 -ELJ OS1 C18 C13 109.47 5.0 -ELJ OS1 C18 C17 109.47 5.0 -ELJ OS1 C18 H24 109.47 5.0 ELJ C2 C1 N1 123.721 1.50 ELJ C2 C1 H1 118.409 1.50 ELJ N1 C1 H1 117.870 1.50 @@ -307,6 +289,42 @@ ELJ C20 C22 H23 109.530 1.50 ELJ H21 C22 H22 109.394 1.50 ELJ H21 C22 H23 109.394 1.50 ELJ H22 C22 H23 109.394 1.50 +ELJ N1 OS1 S1 89.63 5.0 +ELJ N1 OS1 CL1 89.63 5.0 +ELJ N1 OS1 C13 108.97 5.0 +ELJ N1 OS1 C14 145.46 5.0 +ELJ N1 OS1 C15 160.89 5.0 +ELJ N1 OS1 C16 124.76 5.0 +ELJ N1 OS1 C17 94.54 5.0 +ELJ N1 OS1 C18 87.36 5.0 +ELJ S1 OS1 CL1 89.66 5.0 +ELJ S1 OS1 C13 94.51 5.0 +ELJ S1 OS1 C14 87.38 5.0 +ELJ S1 OS1 C15 109.01 5.0 +ELJ S1 OS1 C16 145.43 5.0 +ELJ S1 OS1 C17 160.85 5.0 +ELJ S1 OS1 C18 124.72 5.0 +ELJ CL1 OS1 C13 160.93 5.0 +ELJ CL1 OS1 C14 124.73 5.0 +ELJ CL1 OS1 C15 94.54 5.0 +ELJ CL1 OS1 C16 87.36 5.0 +ELJ CL1 OS1 C17 109.02 5.0 +ELJ CL1 OS1 C18 145.44 5.0 +ELJ C13 OS1 C14 37.24 5.0 +ELJ C13 OS1 C15 66.5 5.0 +ELJ C13 OS1 C16 78.66 5.0 +ELJ C13 OS1 C17 66.46 5.0 +ELJ C13 OS1 C18 36.68 5.0 +ELJ C14 OS1 C15 36.66 5.0 +ELJ C14 OS1 C16 66.62 5.0 +ELJ C14 OS1 C17 78.61 5.0 +ELJ C14 OS1 C18 66.66 5.0 +ELJ C15 OS1 C16 37.17 5.0 +ELJ C15 OS1 C17 66.46 5.0 +ELJ C15 OS1 C18 78.64 5.0 +ELJ C16 OS1 C17 36.71 5.0 +ELJ C16 OS1 C18 66.67 5.0 +ELJ C17 OS1 C18 37.18 5.0 loop_ _chem_comp_tor.comp_id @@ -359,6 +377,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ELJ plan-6 OS1 0.060 +ELJ plan-6 N1 0.060 +ELJ plan-6 C1 0.060 +ELJ plan-6 C5 0.060 ELJ plan-1 C1 0.020 ELJ plan-1 C2 0.020 ELJ plan-1 C3 0.020 @@ -432,7 +454,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ELJ acedrg 300 "dictionary generator" -ELJ acedrg_database 12 "data source" -ELJ rdkit 2019.09.1 "Chemoinformatics tool" -ELJ servalcat 0.4.88 'optimization tool' +ELJ acedrg 311 'dictionary generator' +ELJ 'acedrg_database' 12 'data source' +ELJ rdkit 2019.09.1 'Chemoinformatics tool' +ELJ servalcat 0.4.93 'optimization tool' +ELJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EMC.cif b/e/EMC.cif index 67bfcf6aaf..31b8bd6ccf 100644 --- a/e/EMC.cif +++ b/e/EMC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level EMC EMC "ETHYL MERCURY ION" NON-POLYMER 7 2 . data_comp_EMC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,14 +20,14 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EMC HG HG HG HG 1.00 16.606 53.343 33.419 -EMC C1 C1 C CH2 -1 16.177 51.792 32.102 -EMC C2 C2 C CH3 0 14.741 51.891 31.659 -EMC H11 H11 H H 0 16.317 50.963 32.534 -EMC H12 H12 H H 0 16.744 51.853 31.348 -EMC H21 H21 H H 0 14.160 51.828 32.434 -EMC H22 H22 H H 0 14.542 51.166 31.044 -EMC H23 H23 H H 0 14.598 52.743 31.215 +EMC HG HG HG HG 1.00 17.403 52.531 30.541 +EMC C1 C1 C CH2 -1 16.130 51.871 32.048 +EMC C2 C2 C CH3 0 14.718 51.824 31.528 +EMC H11 H11 H H 0 16.176 52.466 32.781 +EMC H12 H12 H H 0 16.392 51.007 32.326 +EMC H21 H21 H H 0 14.125 51.516 32.232 +EMC H22 H22 H H 0 14.672 51.213 30.774 +EMC H23 H23 H H 0 14.449 52.713 31.242 loop_ _chem_comp_tree.comp_id @@ -67,7 +66,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EMC HG C1 SING n 2.08 0.03 2.08 0.03 +EMC HG C1 SINGLE n 2.08 0.03 2.08 0.03 EMC C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 EMC C1 H11 SINGLE n 1.092 0.0100 0.945 0.0129 EMC C1 H12 SINGLE n 1.092 0.0100 0.945 0.0129 @@ -112,14 +111,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -EMC acedrg 287 "dictionary generator" -EMC acedrg_database 12 "data source" -EMC rdkit 2019.09.1 "Chemoinformatics tool" -EMC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EMC servalcat 0.4.62 'optimization tool' +EMC acedrg 311 'dictionary generator' +EMC 'acedrg_database' 12 'data source' +EMC rdkit 2019.09.1 'Chemoinformatics tool' +EMC servalcat 0.4.93 'optimization tool' +EMC metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EMT.cif b/e/EMT.cif index 8f4aebe088..d050e302b0 100644 --- a/e/EMT.cif +++ b/e/EMT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level EMT EMT "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" NON-POLYMER 21 12 . data_comp_EMT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,28 +20,28 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EMT HG HG HG HG 2.00 1.485 0.004 9.928 -EMT SD SD S S1 -1 1.670 0.879 12.318 -EMT C1 C1 C CH2 -1 1.266 -0.605 8.036 -EMT C2 C2 C CH3 0 -0.192 -0.850 7.747 -EMT CE1 CE1 C CR6 0 3.273 1.083 12.768 -EMT CD1 CD1 C CR16 0 3.805 0.312 13.786 -EMT CG1 CG1 C CR16 0 5.126 0.471 14.169 -EMT CD2 CD2 C CR16 0 5.919 1.401 13.537 -EMT CE2 CE2 C CR16 0 5.394 2.176 12.520 -EMT CZ CZ C CR6 0 4.069 2.030 12.121 -EMT CG CG C C 0 3.520 2.888 11.009 -EMT OD2 OD2 O OC -1 2.878 3.919 11.325 -EMT OD1 OD1 O O 0 3.735 2.524 9.827 -EMT H11 H11 H H 0 1.754 -1.400 7.887 -EMT H12 H12 H H 0 1.588 0.070 7.460 -EMT H21 H21 H H 0 -0.705 -0.059 7.983 -EMT H22 H22 H H 0 -0.503 -1.607 8.270 -EMT H23 H23 H H 0 -0.306 -1.039 6.802 -EMT HD1 HD1 H H 0 3.263 -0.321 14.215 -EMT HG1 HG1 H H 0 5.482 -0.062 14.867 -EMT HD2 HD2 H H 0 6.819 1.511 13.797 -EMT HE2 HE2 H H 0 5.938 2.812 12.088 +EMT HG HG HG HG 2.00 -1.351 0.168 -0.058 +EMT SD SD S S1 -1 0.496 -0.231 -1.455 +EMT C1 C1 C CH2 -1 -2.987 0.508 1.180 +EMT C2 C2 C CH3 0 -4.166 0.945 0.352 +EMT CE1 CE1 C CR6 0 1.840 -0.591 -0.509 +EMT CD1 CD1 C CR16 0 2.117 -1.944 -0.440 +EMT CG1 CG1 C CR16 0 3.188 -2.412 0.296 +EMT CD2 CD2 C CR16 0 3.987 -1.525 0.967 +EMT CE2 CE2 C CR16 0 3.718 -0.171 0.904 +EMT CZ CZ C CR6 0 2.644 0.339 0.171 +EMT CG CG C C 0 2.412 1.838 0.149 +EMT OD2 OD2 O OC -1 3.187 2.596 0.792 +EMT OD1 OD1 O O 0 1.460 2.335 -0.500 +EMT H11 H11 H H 0 -2.779 1.180 1.811 +EMT H12 H12 H H 0 -3.203 -0.292 1.635 +EMT H21 H21 H H 0 -4.941 1.055 0.927 +EMT H22 H22 H H 0 -4.355 0.272 -0.322 +EMT H23 H23 H H 0 -3.961 1.789 -0.081 +EMT HD1 HD1 H H 0 1.568 -2.548 -0.901 +EMT HG1 HG1 H H 0 3.368 -3.342 0.336 +EMT HD2 HD2 H H 0 4.720 -1.837 1.472 +EMT HE2 HE2 H H 0 4.277 0.424 1.372 loop_ _chem_comp_tree.comp_id @@ -110,8 +109,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EMT SD HG SING n 2.54 0.13 2.54 0.13 -EMT HG C1 SING n 2.0 0.01 2.0 0.01 +EMT SD HG SINGLE n 2.35 0.01 2.35 0.01 +EMT HG C1 SINGLE n 2.08 0.03 2.08 0.03 EMT SD CE1 SINGLE n 1.677 0.0200 1.677 0.0200 EMT C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 EMT CE1 CD1 DOUBLE y 1.383 0.0118 1.383 0.0118 @@ -174,7 +173,7 @@ EMT CE2 CZ CG 119.884 1.50 EMT CZ CG OD2 117.869 2.81 EMT CZ CG OD1 117.869 2.81 EMT OD2 CG OD1 124.263 2.43 -EMT C1 HG SD 180.000 6.00 +EMT SD HG C1 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -186,21 +185,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EMT sp3_sp3_1 H11 C1 C2 H21 180.000 10.0 3 -EMT const_sp2_sp2_1 CG1 CD1 CE1 CZ 0.000 0.0 1 -EMT const_sp2_sp2_4 HD1 CD1 CE1 SD 0.000 0.0 1 -EMT const_21 CD1 CE1 CZ CE2 0.000 0.0 1 -EMT const_24 SD CE1 CZ CG 0.000 0.0 1 -EMT const_sp2_sp2_5 CE1 CD1 CG1 CD2 0.000 0.0 1 -EMT const_sp2_sp2_8 HD1 CD1 CG1 HG1 0.000 0.0 1 -EMT const_sp2_sp2_9 CE2 CD2 CG1 CD1 0.000 0.0 1 -EMT const_12 HD2 CD2 CG1 HG1 0.000 0.0 1 -EMT const_13 CG1 CD2 CE2 CZ 0.000 0.0 1 -EMT const_16 HD2 CD2 CE2 HE2 0.000 0.0 1 -EMT const_17 CD2 CE2 CZ CE1 0.000 0.0 1 -EMT const_20 HE2 CE2 CZ CG 0.000 0.0 1 -EMT sp2_sp2_25 OD2 CG CZ CE1 180.000 5.0 2 -EMT sp2_sp2_28 OD1 CG CZ CE2 180.000 5.0 2 +EMT sp3_sp3_1 H11 C1 C2 H21 180.000 10.0 3 +EMT const_0 CG1 CD1 CE1 SD 180.000 0.0 1 +EMT const_1 SD CE1 CZ CG 0.000 0.0 1 +EMT const_2 CE1 CD1 CG1 CD2 0.000 0.0 1 +EMT const_3 CE2 CD2 CG1 CD1 0.000 0.0 1 +EMT const_4 CG1 CD2 CE2 CZ 0.000 0.0 1 +EMT const_5 CD2 CE2 CZ CG 180.000 0.0 1 +EMT sp2_sp2_1 OD2 CG CZ CE1 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id @@ -241,14 +233,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -EMT acedrg 289 "dictionary generator" -EMT acedrg_database 12 "data source" -EMT rdkit 2019.09.1 "Chemoinformatics tool" -EMT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EMT servalcat 0.4.62 'optimization tool' +EMT acedrg 311 'dictionary generator' +EMT 'acedrg_database' 12 'data source' +EMT rdkit 2019.09.1 'Chemoinformatics tool' +EMT servalcat 0.4.93 'optimization tool' +EMT metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/EQQ.cif b/e/EQQ.cif index 10c0d39555..594776a113 100644 --- a/e/EQQ.cif +++ b/e/EQQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level EQQ EQQ "Ruthenium (bis-(tetraazaphenanthrene)) (11,12-dicyano-dipyridophenazine)" NON-POLYMER 74 54 . data_comp_EQQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -EQQ RU RU RU RU 0.00 15.474 24.552 9.121 -EQQ N01 N01 N NSP 0 18.234 15.256 17.321 -EQQ C02 C02 C CSP 0 18.344 15.952 16.421 -EQQ C03 C03 C CR6 0 18.481 16.866 15.307 -EQQ C04 C04 C CR6 0 19.505 16.647 14.338 -EQQ C05 C05 C CR16 0 19.648 17.503 13.281 -EQQ C06 C06 C CR16 0 17.635 17.932 15.188 -EQQ C07 C07 C CR66 0 17.764 18.817 14.111 -EQQ C08 C08 C CR66 0 18.788 18.599 13.140 -EQQ C10 C10 C CR66 0 17.074 20.675 12.964 -EQQ C11 C11 C CR66 0 18.096 20.458 11.995 -EQQ C13 C13 C CR66 0 16.170 21.815 12.817 -EQQ C14 C14 C CR16 0 15.153 22.065 13.742 -EQQ C15 C15 C CR16 0 14.343 23.148 13.555 -EQQ C16 C16 C CR16 0 14.556 23.965 12.437 -EQQ C18 C18 C CR66 0 16.301 22.703 11.712 -EQQ C19 C19 C CR66 0 17.336 22.486 10.743 -EQQ C20 C20 C CR66 0 18.224 21.383 10.870 -EQQ C23 C23 C CR16 0 18.375 23.189 8.839 -EQQ C24 C24 C CR16 0 19.285 22.124 8.867 -EQQ C25 C25 C CR16 0 19.211 21.221 9.892 -EQQ C27 C27 C CR16 0 15.312 26.529 6.556 -EQQ C28 C28 C CR16 0 14.094 26.984 6.053 -EQQ C30 C30 C CR66 0 14.432 24.444 6.896 -EQQ C31 C31 C CR66 0 13.182 24.908 6.369 -EQQ C32 C32 C CR16 0 12.074 24.015 6.276 -EQQ C33 C33 C CR16 0 12.178 22.735 6.669 -EQQ C34 C34 C CR66 0 13.400 22.219 7.194 -EQQ C36 C36 C CR16 0 14.616 20.479 8.044 -EQQ C37 C37 C CR16 0 15.733 21.308 8.150 -EQQ C38 C38 C CR66 0 14.547 23.075 7.317 -EQQ C41 C41 C CR16 0 13.146 26.276 10.522 -EQQ C42 C42 C CR16 0 12.660 27.234 11.417 -EQQ C44 C44 C CR66 0 14.655 28.356 11.306 -EQQ C45 C45 C CR66 0 15.151 27.359 10.419 -EQQ C46 C46 C CR16 0 15.494 29.452 11.667 -EQQ C47 C47 C CR16 0 16.740 29.560 11.171 -EQQ C48 C48 C CR66 0 17.264 28.578 10.275 -EQQ C49 C49 C CR66 0 16.457 27.463 9.902 -EQQ C52 C52 C CR16 0 18.950 27.769 8.958 -EQQ C53 C53 C CR16 0 18.151 26.680 8.593 -EQQ C54 C54 C CSP 0 20.392 15.513 14.481 -EQQ N09 N09 N NRD6 0 16.915 19.866 14.008 -EQQ N12 N12 N NRD6 0 18.943 19.436 12.086 -EQQ N17 N17 N NRD6 0 15.490 23.769 11.514 -EQQ N22 N22 N NRD6 0 17.395 23.364 9.720 -EQQ N26 N26 N NRD6 0 15.491 25.286 6.991 -EQQ N29 N29 N NRD6 0 13.044 26.206 5.956 -EQQ N35 N35 N NRD6 0 13.469 20.907 7.579 -EQQ N39 N39 N NRD6 0 15.717 22.597 7.819 -EQQ N40 N40 N NRD6 0 14.394 26.298 10.072 -EQQ N43 N43 N NRD6 0 13.383 28.258 11.806 -EQQ N50 N50 N NRD6 0 16.912 26.515 9.044 -EQQ N51 N51 N NRD6 0 18.534 28.702 9.779 -EQQ N55 N55 N NSP 0 21.051 14.576 14.535 -EQQ H1 H1 H H 0 20.321 17.357 12.643 -EQQ H2 H2 H H 0 16.961 18.074 15.826 -EQQ H3 H3 H H 0 15.029 21.506 14.490 -EQQ H4 H4 H H 0 13.651 23.342 14.161 -EQQ H5 H5 H H 0 13.991 24.693 12.332 -EQQ H6 H6 H H 0 18.421 23.782 8.115 -EQQ H7 H7 H H 0 19.941 22.040 8.198 -EQQ H8 H8 H H 0 19.827 20.510 9.939 -EQQ H9 H9 H H 0 16.030 27.148 6.604 -EQQ H10 H10 H H 0 14.021 27.889 5.769 -EQQ H11 H11 H H 0 11.256 24.328 5.926 -EQQ H12 H12 H H 0 11.431 22.164 6.590 -EQQ H13 H13 H H 0 14.688 19.570 8.315 -EQQ H14 H14 H H 0 16.528 20.933 8.507 -EQQ H15 H15 H H 0 12.594 25.533 10.301 -EQQ H16 H16 H H 0 11.773 27.149 11.747 -EQQ H17 H17 H H 0 15.166 30.116 12.252 -EQQ H18 H18 H H 0 17.275 30.297 11.416 -EQQ H19 H19 H H 0 19.828 27.834 8.599 -EQQ H20 H20 H H 0 18.511 26.043 7.991 +EQQ RU RU RU RU 0.00 15.693 24.479 9.470 +EQQ N01 N01 N NSP 0 20.688 16.072 16.905 +EQQ C02 C02 C CSP 0 19.933 16.573 16.208 +EQQ C03 C03 C CR6 0 18.978 17.208 15.325 +EQQ C04 C04 C CR6 0 17.729 16.570 15.061 +EQQ C05 C05 C CR16 0 16.818 17.158 14.228 +EQQ C06 C06 C CR16 0 19.273 18.411 14.748 +EQQ C07 C07 C CR66 0 18.352 19.028 13.893 +EQQ C08 C08 C CR66 0 17.102 18.390 13.629 +EQQ C10 C10 C CR66 0 17.754 20.765 12.526 +EQQ C11 C11 C CR66 0 16.504 20.128 12.262 +EQQ C13 C13 C CR66 0 18.058 22.053 11.904 +EQQ C14 C14 C CR16 0 19.268 22.720 12.131 +EQQ C15 C15 C CR16 0 19.495 23.924 11.519 +EQQ C16 C16 C CR16 0 18.504 24.452 10.682 +EQQ C18 C18 C CR66 0 17.117 22.666 11.042 +EQQ C19 C19 C CR66 0 15.839 22.014 10.770 +EQQ C20 C20 C CR66 0 15.538 20.768 11.370 +EQQ C23 C23 C CR16 0 13.822 22.063 9.689 +EQQ C24 C24 C CR16 0 13.435 20.832 10.235 +EQQ C25 C25 C CR16 0 14.298 20.184 11.078 +EQQ C27 C27 C CR16 0 12.863 25.582 8.732 +EQQ C28 C28 C CR16 0 11.886 25.840 7.764 +EQQ C30 C30 C CR66 0 14.217 24.662 7.126 +EQQ C31 C31 C CR66 0 13.227 24.923 6.142 +EQQ C32 C32 C CR16 0 13.473 24.552 4.784 +EQQ C33 C33 C CR16 0 14.627 23.960 4.420 +EQQ C34 C34 C CR66 0 15.649 23.679 5.378 +EQQ C36 C36 C CR16 0 17.718 22.847 5.926 +EQQ C37 C37 C CR16 0 17.514 23.195 7.267 +EQQ C38 C38 C CR66 0 15.445 24.032 6.739 +EQQ C41 C41 C CR16 0 14.231 24.807 12.222 +EQQ C42 C42 C CR16 0 13.888 25.611 13.314 +EQQ C44 C44 C CR66 0 14.993 27.389 12.372 +EQQ C45 C45 C CR66 0 15.341 26.570 11.265 +EQQ C46 C46 C CR16 0 15.424 28.752 12.399 +EQQ C47 C47 C CR16 0 16.153 29.273 11.394 +EQQ C48 C48 C CR66 0 16.525 28.485 10.262 +EQQ C49 C49 C CR66 0 16.117 27.125 10.195 +EQQ C52 C52 C CR16 0 17.575 28.248 8.234 +EQQ C53 C53 C CR16 0 17.173 26.909 8.170 +EQQ C54 C54 C CSP 0 17.431 15.296 15.679 +EQQ N09 N09 N NRD6 0 18.662 20.220 13.331 +EQQ N12 N12 N NRD6 0 16.187 18.956 12.807 +EQQ N17 N17 N NRD6 1 17.345 23.857 10.443 +EQQ N22 N22 N NRD6 1 14.982 22.651 9.940 +EQQ N26 N26 N NRD6 1 14.014 25.002 8.422 +EQQ N29 N29 N NRD6 0 12.049 25.525 6.499 +EQQ N35 N35 N NRD6 0 16.819 23.076 4.996 +EQQ N39 N39 N NRD6 1 16.395 23.779 7.672 +EQQ N40 N40 N NRD6 1 14.948 25.275 11.210 +EQQ N43 N43 N NRD6 0 14.251 26.871 13.401 +EQQ N50 N50 N NRD6 1 16.454 26.352 9.135 +EQQ N51 N51 N NRD6 0 17.267 29.027 9.246 +EQQ N55 N55 N NSP 0 17.195 14.291 16.168 +EQQ H1 H1 H H 0 15.996 16.737 14.056 +EQQ H2 H2 H H 0 20.096 18.829 14.923 +EQQ H3 H3 H H 0 19.924 22.350 12.697 +EQQ H4 H4 H H 0 20.301 24.390 11.657 +EQQ H5 H5 H H 0 18.669 25.280 10.266 +EQQ H6 H6 H H 0 13.221 22.500 9.111 +EQQ H7 H7 H H 0 12.597 20.459 10.024 +EQQ H8 H8 H H 0 14.055 19.355 11.454 +EQQ H9 H9 H H 0 12.698 25.830 9.635 +EQQ H10 H10 H H 0 11.075 26.259 8.030 +EQQ H11 H11 H H 0 12.815 24.725 4.131 +EQQ H12 H12 H H 0 14.763 23.725 3.517 +EQQ H13 H13 H H 0 18.536 22.429 5.679 +EQQ H14 H14 H H 0 18.195 23.008 7.903 +EQQ H15 H15 H H 0 13.944 23.901 12.207 +EQQ H16 H16 H H 0 13.372 25.234 14.019 +EQQ H17 H17 H H 0 15.192 29.295 13.135 +EQQ H18 H18 H H 0 16.423 30.175 11.438 +EQQ H19 H19 H H 0 18.090 28.608 7.520 +EQQ H20 H20 H H 0 17.421 26.386 7.416 loop_ _chem_comp_acedrg.comp_id @@ -186,12 +185,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -EQQ N39 RU SING n 2.07 0.06 2.07 0.06 -EQQ N26 RU SING n 2.07 0.06 2.07 0.06 -EQQ N50 RU SING n 2.07 0.06 2.07 0.06 -EQQ RU N22 SING n 2.07 0.06 2.07 0.06 -EQQ RU N17 SING n 2.07 0.06 2.07 0.06 -EQQ RU N40 SING n 2.07 0.06 2.07 0.06 +EQQ N39 RU SINGLE n 2.07 0.06 2.07 0.06 +EQQ N26 RU SINGLE n 2.07 0.06 2.07 0.06 +EQQ N50 RU SINGLE n 2.07 0.06 2.07 0.06 +EQQ RU N22 SINGLE n 2.07 0.06 2.07 0.06 +EQQ RU N17 SINGLE n 2.07 0.06 2.07 0.06 +EQQ RU N40 SINGLE n 2.07 0.06 2.07 0.06 EQQ C32 C33 DOUBLE y 1.343 0.0100 1.343 0.0100 EQQ C33 C34 SINGLE y 1.427 0.0100 1.427 0.0100 EQQ C31 C32 SINGLE y 1.427 0.0100 1.427 0.0100 @@ -282,149 +281,161 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -EQQ C03 C02 N01 178.425 3.00 -EQQ C06 C03 C04 120.284 1.50 -EQQ C06 C03 C02 120.079 2.79 -EQQ C04 C03 C02 119.638 1.50 -EQQ C05 C04 C03 120.284 1.50 -EQQ C05 C04 C54 120.079 2.79 -EQQ C03 C04 C54 119.638 1.50 -EQQ C08 C05 C04 120.316 1.50 -EQQ C08 C05 H1 119.543 1.63 -EQQ C04 C05 H1 120.141 1.50 -EQQ C07 C06 C03 120.316 1.50 -EQQ C07 C06 H2 119.543 1.63 -EQQ C03 C06 H2 120.141 1.50 -EQQ N09 C07 C08 121.394 1.50 -EQQ N09 C07 C06 119.206 1.50 -EQQ C08 C07 C06 119.400 1.50 -EQQ N12 C08 C07 121.394 1.50 -EQQ N12 C08 C05 119.206 1.50 -EQQ C07 C08 C05 119.400 1.50 -EQQ C13 C10 C11 119.623 1.50 -EQQ C13 C10 N09 118.567 1.50 -EQQ C11 C10 N09 121.811 1.50 -EQQ C20 C11 C10 119.623 1.50 -EQQ C20 C11 N12 118.567 1.50 -EQQ C10 C11 N12 121.811 1.50 -EQQ C18 C13 C14 118.239 1.50 -EQQ C18 C13 C10 120.424 1.50 -EQQ C14 C13 C10 121.337 1.50 -EQQ C15 C14 C13 119.240 1.50 -EQQ C15 C14 H3 120.391 1.50 -EQQ C13 C14 H3 120.369 1.50 -EQQ C16 C15 C14 118.678 1.50 -EQQ C16 C15 H4 120.472 1.50 -EQQ C14 C15 H4 120.850 1.50 -EQQ N17 C16 C15 124.071 1.50 -EQQ N17 C16 H5 117.760 1.50 -EQQ C15 C16 H5 118.169 1.50 -EQQ N17 C18 C19 117.460 1.50 -EQQ N17 C18 C13 122.586 1.50 -EQQ C19 C18 C13 119.954 1.50 -EQQ N22 C19 C18 117.460 1.50 -EQQ N22 C19 C20 122.586 1.50 -EQQ C18 C19 C20 119.954 1.50 -EQQ C19 C20 C25 118.239 1.50 -EQQ C19 C20 C11 120.424 1.50 -EQQ C25 C20 C11 121.337 1.50 -EQQ N22 C23 C24 124.071 1.50 -EQQ N22 C23 H6 117.760 1.50 -EQQ C24 C23 H6 118.169 1.50 -EQQ C23 C24 C25 118.678 1.50 -EQQ C23 C24 H7 120.472 1.50 -EQQ C25 C24 H7 120.850 1.50 -EQQ C24 C25 C20 119.240 1.50 -EQQ C24 C25 H8 120.391 1.50 -EQQ C20 C25 H8 120.369 1.50 -EQQ C28 C27 N26 122.153 1.50 -EQQ C28 C27 H9 118.996 2.52 -EQQ N26 C27 H9 118.851 3.00 -EQQ N29 C28 C27 122.209 1.50 -EQQ N29 C28 H10 118.759 1.50 -EQQ C27 C28 H10 119.032 2.52 -EQQ C31 C30 C38 119.877 1.50 -EQQ C31 C30 N26 120.215 1.50 -EQQ C38 C30 N26 119.908 1.50 -EQQ C32 C31 N29 120.160 1.50 -EQQ C32 C31 C30 119.625 1.50 -EQQ N29 C31 C30 120.215 1.50 -EQQ C33 C32 C31 120.498 1.50 -EQQ C33 C32 H11 119.806 1.50 -EQQ C31 C32 H11 119.696 1.50 -EQQ C32 C33 C34 120.498 1.50 -EQQ C32 C33 H12 119.806 1.50 -EQQ C34 C33 H12 119.696 1.50 -EQQ C33 C34 N35 120.160 1.50 -EQQ C33 C34 C38 119.625 1.50 -EQQ N35 C34 C38 120.215 1.50 -EQQ N35 C36 C37 122.209 1.50 -EQQ N35 C36 H13 118.759 1.50 -EQQ C37 C36 H13 119.032 2.52 -EQQ C36 C37 N39 122.153 1.50 -EQQ C36 C37 H14 118.996 2.52 -EQQ N39 C37 H14 118.851 3.00 -EQQ C34 C38 C30 119.877 1.50 -EQQ C34 C38 N39 120.215 1.50 -EQQ C30 C38 N39 119.908 1.50 -EQQ N40 C41 C42 122.153 1.50 -EQQ N40 C41 H15 118.851 3.00 -EQQ C42 C41 H15 118.996 2.52 -EQQ C41 C42 N43 122.209 1.50 -EQQ C41 C42 H16 119.032 2.52 -EQQ N43 C42 H16 118.759 1.50 -EQQ C45 C44 C46 119.625 1.50 -EQQ C45 C44 N43 120.215 1.50 -EQQ C46 C44 N43 120.160 1.50 -EQQ C49 C45 N40 119.908 1.50 -EQQ C49 C45 C44 119.877 1.50 -EQQ N40 C45 C44 120.215 1.50 -EQQ C47 C46 C44 120.498 1.50 -EQQ C47 C46 H17 119.806 1.50 -EQQ C44 C46 H17 119.696 1.50 -EQQ C48 C47 C46 120.498 1.50 -EQQ C48 C47 H18 119.696 1.50 -EQQ C46 C47 H18 119.806 1.50 -EQQ N51 C48 C49 120.215 1.50 -EQQ N51 C48 C47 120.160 1.50 -EQQ C49 C48 C47 119.625 1.50 -EQQ N50 C49 C48 120.215 1.50 -EQQ N50 C49 C45 119.908 1.50 -EQQ C48 C49 C45 119.877 1.50 -EQQ C53 C52 N51 122.209 1.50 -EQQ C53 C52 H19 119.032 2.52 -EQQ N51 C52 H19 118.759 1.50 -EQQ C52 C53 N50 122.153 1.50 -EQQ C52 C53 H20 118.996 2.52 -EQQ N50 C53 H20 118.851 3.00 -EQQ C04 C54 N55 178.425 3.00 -EQQ C10 N09 C07 116.796 1.50 -EQQ C11 N12 C08 116.796 1.50 -EQQ C16 N17 C18 117.185 1.50 -EQQ C23 N22 C19 117.185 1.50 -EQQ C30 N26 C27 117.711 1.50 -EQQ C31 N29 C28 117.496 1.50 -EQQ C34 N35 C36 117.496 1.50 -EQQ C38 N39 C37 117.711 1.50 -EQQ C45 N40 C41 117.711 1.50 -EQQ C44 N43 C42 117.496 1.50 -EQQ C53 N50 C49 117.711 1.50 -EQQ C52 N51 C48 117.496 1.50 -EQQ N22 RU N26 90.003 2.689 -EQQ N22 RU N40 90.003 2.689 -EQQ N22 RU N17 90.003 2.689 -EQQ N22 RU N39 90.003 2.689 -EQQ N22 RU N50 180.0 3.121 -EQQ N26 RU N40 90.003 2.689 -EQQ N26 RU N17 180.0 3.121 -EQQ N26 RU N39 90.003 2.689 -EQQ N26 RU N50 90.003 2.689 -EQQ N40 RU N17 90.003 2.689 -EQQ N40 RU N39 180.0 3.121 -EQQ N40 RU N50 90.003 2.689 -EQQ N17 RU N39 90.003 2.689 -EQQ N17 RU N50 90.003 2.689 -EQQ N39 RU N50 90.003 2.689 +EQQ RU N39 C38 121.1445 5.0 +EQQ RU N39 C37 121.1445 5.0 +EQQ RU N26 C30 121.1445 5.0 +EQQ RU N26 C27 121.1445 5.0 +EQQ RU N50 C53 121.1445 5.0 +EQQ RU N50 C49 121.1445 5.0 +EQQ RU N22 C23 121.4075 5.0 +EQQ RU N22 C19 121.4075 5.0 +EQQ RU N17 C16 121.4075 5.0 +EQQ RU N17 C18 121.4075 5.0 +EQQ RU N40 C45 121.1445 5.0 +EQQ RU N40 C41 121.1445 5.0 +EQQ C03 C02 N01 180.000 3.00 +EQQ C06 C03 C04 120.284 1.50 +EQQ C06 C03 C02 120.079 2.79 +EQQ C04 C03 C02 119.638 1.50 +EQQ C05 C04 C03 120.284 1.50 +EQQ C05 C04 C54 120.079 2.79 +EQQ C03 C04 C54 119.638 1.50 +EQQ C08 C05 C04 120.316 1.50 +EQQ C08 C05 H1 119.543 1.63 +EQQ C04 C05 H1 120.141 1.50 +EQQ C07 C06 C03 120.316 1.50 +EQQ C07 C06 H2 119.543 1.63 +EQQ C03 C06 H2 120.141 1.50 +EQQ N09 C07 C08 121.394 1.50 +EQQ N09 C07 C06 119.206 1.50 +EQQ C08 C07 C06 119.400 1.50 +EQQ N12 C08 C07 121.394 1.50 +EQQ N12 C08 C05 119.206 1.50 +EQQ C07 C08 C05 119.400 1.50 +EQQ C13 C10 C11 119.623 1.50 +EQQ C13 C10 N09 118.567 1.50 +EQQ C11 C10 N09 121.811 1.50 +EQQ C20 C11 C10 119.623 1.50 +EQQ C20 C11 N12 118.567 1.50 +EQQ C10 C11 N12 121.811 1.50 +EQQ C18 C13 C14 118.239 1.50 +EQQ C18 C13 C10 120.424 1.50 +EQQ C14 C13 C10 121.337 1.50 +EQQ C15 C14 C13 119.240 1.50 +EQQ C15 C14 H3 120.391 1.50 +EQQ C13 C14 H3 120.369 1.50 +EQQ C16 C15 C14 118.678 1.50 +EQQ C16 C15 H4 120.472 1.50 +EQQ C14 C15 H4 120.850 1.50 +EQQ N17 C16 C15 124.071 1.50 +EQQ N17 C16 H5 117.760 1.50 +EQQ C15 C16 H5 118.169 1.50 +EQQ N17 C18 C19 117.460 1.50 +EQQ N17 C18 C13 122.586 1.50 +EQQ C19 C18 C13 119.954 1.50 +EQQ N22 C19 C18 117.460 1.50 +EQQ N22 C19 C20 122.586 1.50 +EQQ C18 C19 C20 119.954 1.50 +EQQ C19 C20 C25 118.239 1.50 +EQQ C19 C20 C11 120.424 1.50 +EQQ C25 C20 C11 121.337 1.50 +EQQ N22 C23 C24 124.071 1.50 +EQQ N22 C23 H6 117.760 1.50 +EQQ C24 C23 H6 118.169 1.50 +EQQ C23 C24 C25 118.678 1.50 +EQQ C23 C24 H7 120.472 1.50 +EQQ C25 C24 H7 120.850 1.50 +EQQ C24 C25 C20 119.240 1.50 +EQQ C24 C25 H8 120.391 1.50 +EQQ C20 C25 H8 120.369 1.50 +EQQ C28 C27 N26 122.153 1.50 +EQQ C28 C27 H9 118.996 2.52 +EQQ N26 C27 H9 118.851 3.00 +EQQ N29 C28 C27 122.209 1.50 +EQQ N29 C28 H10 118.759 1.50 +EQQ C27 C28 H10 119.032 2.52 +EQQ C31 C30 C38 119.877 1.50 +EQQ C31 C30 N26 120.215 1.50 +EQQ C38 C30 N26 119.908 1.50 +EQQ C32 C31 N29 120.160 1.50 +EQQ C32 C31 C30 119.625 1.50 +EQQ N29 C31 C30 120.215 1.50 +EQQ C33 C32 C31 120.498 1.50 +EQQ C33 C32 H11 119.806 1.50 +EQQ C31 C32 H11 119.696 1.50 +EQQ C32 C33 C34 120.498 1.50 +EQQ C32 C33 H12 119.806 1.50 +EQQ C34 C33 H12 119.696 1.50 +EQQ C33 C34 N35 120.160 1.50 +EQQ C33 C34 C38 119.625 1.50 +EQQ N35 C34 C38 120.215 1.50 +EQQ N35 C36 C37 122.209 1.50 +EQQ N35 C36 H13 118.759 1.50 +EQQ C37 C36 H13 119.032 2.52 +EQQ C36 C37 N39 122.153 1.50 +EQQ C36 C37 H14 118.996 2.52 +EQQ N39 C37 H14 118.851 3.00 +EQQ C34 C38 C30 119.877 1.50 +EQQ C34 C38 N39 120.215 1.50 +EQQ C30 C38 N39 119.908 1.50 +EQQ N40 C41 C42 122.153 1.50 +EQQ N40 C41 H15 118.851 3.00 +EQQ C42 C41 H15 118.996 2.52 +EQQ C41 C42 N43 122.209 1.50 +EQQ C41 C42 H16 119.032 2.52 +EQQ N43 C42 H16 118.759 1.50 +EQQ C45 C44 C46 119.625 1.50 +EQQ C45 C44 N43 120.215 1.50 +EQQ C46 C44 N43 120.160 1.50 +EQQ C49 C45 N40 119.908 1.50 +EQQ C49 C45 C44 119.877 1.50 +EQQ N40 C45 C44 120.215 1.50 +EQQ C47 C46 C44 120.498 1.50 +EQQ C47 C46 H17 119.806 1.50 +EQQ C44 C46 H17 119.696 1.50 +EQQ C48 C47 C46 120.498 1.50 +EQQ C48 C47 H18 119.696 1.50 +EQQ C46 C47 H18 119.806 1.50 +EQQ N51 C48 C49 120.215 1.50 +EQQ N51 C48 C47 120.160 1.50 +EQQ C49 C48 C47 119.625 1.50 +EQQ N50 C49 C48 120.215 1.50 +EQQ N50 C49 C45 119.908 1.50 +EQQ C48 C49 C45 119.877 1.50 +EQQ C53 C52 N51 122.209 1.50 +EQQ C53 C52 H19 119.032 2.52 +EQQ N51 C52 H19 118.759 1.50 +EQQ C52 C53 N50 122.153 1.50 +EQQ C52 C53 H20 118.996 2.52 +EQQ N50 C53 H20 118.851 3.00 +EQQ C04 C54 N55 180.000 3.00 +EQQ C10 N09 C07 116.796 1.50 +EQQ C11 N12 C08 116.796 1.50 +EQQ C16 N17 C18 117.185 1.50 +EQQ C23 N22 C19 117.185 1.50 +EQQ C30 N26 C27 117.711 1.50 +EQQ C31 N29 C28 117.496 1.50 +EQQ C34 N35 C36 117.496 1.50 +EQQ C38 N39 C37 117.711 1.50 +EQQ C45 N40 C41 117.711 1.50 +EQQ C44 N43 C42 117.496 1.50 +EQQ C53 N50 C49 117.711 1.50 +EQQ C52 N51 C48 117.496 1.50 +EQQ N22 RU N26 90.0 2.69 +EQQ N22 RU N40 90.0 2.69 +EQQ N22 RU N17 90.0 2.69 +EQQ N22 RU N39 90.0 2.69 +EQQ N22 RU N50 180.0 3.12 +EQQ N26 RU N40 90.0 2.69 +EQQ N26 RU N17 180.0 3.12 +EQQ N26 RU N39 90.0 2.69 +EQQ N26 RU N50 90.0 2.69 +EQQ N40 RU N17 90.0 2.69 +EQQ N40 RU N39 180.0 3.12 +EQQ N40 RU N50 90.0 2.69 +EQQ N17 RU N39 90.0 2.69 +EQQ N17 RU N50 90.0 2.69 +EQQ N39 RU N50 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -436,106 +447,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -EQQ const_169 C18 C13 C14 C15 0.000 0.0 1 -EQQ const_172 C10 C13 C14 H3 0.000 0.0 1 -EQQ const_37 C14 C13 C18 N17 0.000 0.0 1 -EQQ const_40 C10 C13 C18 C19 0.000 0.0 1 -EQQ const_61 C13 C14 C15 C16 0.000 0.0 1 -EQQ const_64 H3 C14 C15 H4 0.000 0.0 1 -EQQ const_57 C14 C15 C16 N17 0.000 0.0 1 -EQQ const_60 H4 C15 C16 H5 0.000 0.0 1 -EQQ const_55 C15 C16 N17 C18 0.000 0.0 1 -EQQ const_41 C13 C18 C19 C20 0.000 0.0 1 -EQQ const_44 N17 C18 C19 N22 0.000 0.0 1 -EQQ const_53 C13 C18 N17 C16 0.000 0.0 1 -EQQ const_45 N22 C19 C20 C25 0.000 0.0 1 -EQQ const_48 C18 C19 C20 C11 0.000 0.0 1 -EQQ const_65 C20 C19 N22 C23 0.000 0.0 1 -EQQ const_77 C19 C20 C25 C24 0.000 0.0 1 -EQQ const_80 C11 C20 C25 H8 0.000 0.0 1 -EQQ const_69 N22 C23 C24 C25 0.000 0.0 1 -EQQ const_72 H6 C23 C24 H7 0.000 0.0 1 -EQQ const_67 C24 C23 N22 C19 0.000 0.0 1 -EQQ const_73 C23 C24 C25 C20 0.000 0.0 1 -EQQ const_76 H7 C24 C25 H8 0.000 0.0 1 -EQQ other_tor_3 N01 C02 C03 C06 90.000 20.0 1 -EQQ const_81 N26 C27 C28 N29 0.000 0.0 1 -EQQ const_84 H9 C27 C28 H10 0.000 0.0 1 -EQQ const_167 C28 C27 N26 C30 0.000 0.0 1 -EQQ const_85 C27 C28 N29 C31 0.000 0.0 1 -EQQ const_89 C38 C30 C31 C32 0.000 0.0 1 -EQQ const_92 N26 C30 C31 N29 0.000 0.0 1 -EQQ const_163 C31 C30 C38 C34 0.000 0.0 1 -EQQ const_166 N26 C30 C38 N39 0.000 0.0 1 -EQQ const_93 C31 C30 N26 C27 0.000 0.0 1 -EQQ const_95 C30 C31 C32 C33 0.000 0.0 1 -EQQ const_98 N29 C31 C32 H11 0.000 0.0 1 -EQQ const_87 C30 C31 N29 C28 0.000 0.0 1 -EQQ const_99 C31 C32 C33 C34 0.000 0.0 1 -EQQ const_102 H11 C32 C33 H12 0.000 0.0 1 -EQQ const_103 C32 C33 C34 C38 0.000 0.0 1 -EQQ const_106 H12 C33 C34 N35 0.000 0.0 1 -EQQ const_107 C33 C34 C38 C30 0.000 0.0 1 -EQQ const_110 N35 C34 C38 N39 0.000 0.0 1 -EQQ const_111 C38 C34 N35 C36 0.000 0.0 1 -EQQ const_115 N35 C36 C37 N39 0.000 0.0 1 -EQQ const_118 H13 C36 C37 H14 0.000 0.0 1 -EQQ const_113 C37 C36 N35 C34 0.000 0.0 1 -EQQ const_119 C36 C37 N39 C38 0.000 0.0 1 -EQQ const_121 C34 C38 N39 C37 0.000 0.0 1 -EQQ const_181 C06 C03 C04 C05 0.000 0.0 1 -EQQ const_184 C02 C03 C04 C54 0.000 0.0 1 -EQQ const_sp2_sp2_1 C04 C03 C06 C07 0.000 0.0 1 -EQQ const_sp2_sp2_4 C02 C03 C06 H2 0.000 0.0 1 -EQQ const_173 N40 C41 C42 N43 0.000 0.0 1 -EQQ const_176 H15 C41 C42 H16 0.000 0.0 1 -EQQ const_123 C42 C41 N40 C45 0.000 0.0 1 -EQQ const_133 C41 C42 N43 C44 0.000 0.0 1 -EQQ const_127 C46 C44 C45 C49 0.000 0.0 1 -EQQ const_130 N43 C44 C45 N40 0.000 0.0 1 -EQQ const_177 C45 C44 C46 C47 0.000 0.0 1 -EQQ const_180 N43 C44 C46 H17 0.000 0.0 1 -EQQ const_131 C45 C44 N43 C42 0.000 0.0 1 -EQQ const_135 C44 C45 C49 C48 0.000 0.0 1 -EQQ const_138 N40 C45 C49 N50 0.000 0.0 1 -EQQ const_125 C44 C45 N40 C41 0.000 0.0 1 -EQQ const_147 C44 C46 C47 C48 0.000 0.0 1 -EQQ const_150 H17 C46 C47 H18 0.000 0.0 1 -EQQ const_143 C46 C47 C48 C49 0.000 0.0 1 -EQQ const_146 H18 C47 C48 N51 0.000 0.0 1 -EQQ const_139 N51 C48 C49 N50 0.000 0.0 1 -EQQ const_142 C47 C48 C49 C45 0.000 0.0 1 -EQQ const_151 C49 C48 N51 C52 0.000 0.0 1 -EQQ const_161 C48 C49 N50 C53 0.000 0.0 1 -EQQ const_155 N51 C52 C53 N50 0.000 0.0 1 -EQQ const_158 H19 C52 C53 H20 0.000 0.0 1 -EQQ const_153 C53 C52 N51 C48 0.000 0.0 1 -EQQ const_159 C52 C53 N50 C49 0.000 0.0 1 -EQQ const_17 C03 C04 C05 C08 0.000 0.0 1 -EQQ const_20 C54 C04 C05 H1 0.000 0.0 1 -EQQ other_tor_1 N55 C54 C04 C05 90.000 20.0 1 -EQQ const_13 C04 C05 C08 C07 0.000 0.0 1 -EQQ const_16 H1 C05 C08 N12 0.000 0.0 1 -EQQ const_sp2_sp2_5 C03 C06 C07 C08 0.000 0.0 1 -EQQ const_sp2_sp2_8 H2 C06 C07 N09 0.000 0.0 1 -EQQ const_21 C08 C07 N09 C10 0.000 0.0 1 -EQQ const_sp2_sp2_9 N09 C07 C08 N12 0.000 0.0 1 -EQQ const_12 C06 C07 C08 C05 0.000 0.0 1 -EQQ const_31 C07 C08 N12 C11 0.000 0.0 1 -EQQ const_33 C11 C10 C13 C18 0.000 0.0 1 -EQQ const_36 N09 C10 C13 C14 0.000 0.0 1 -EQQ const_23 C11 C10 N09 C07 0.000 0.0 1 -EQQ const_25 C13 C10 C11 C20 0.000 0.0 1 -EQQ const_28 N09 C10 C11 N12 0.000 0.0 1 -EQQ const_49 C10 C11 C20 C19 0.000 0.0 1 -EQQ const_52 N12 C11 C20 C25 0.000 0.0 1 -EQQ const_29 C10 C11 N12 C08 0.000 0.0 1 +EQQ const_0 C18 C13 C14 C15 0.000 0.0 1 +EQQ const_1 C14 C13 C18 N17 0.000 0.0 1 +EQQ const_2 C13 C14 C15 C16 0.000 0.0 1 +EQQ const_3 C14 C15 C16 N17 0.000 0.0 1 +EQQ const_4 C15 C16 N17 C18 0.000 0.0 1 +EQQ const_5 N17 C18 C19 N22 0.000 0.0 1 +EQQ const_6 C19 C18 N17 C16 180.000 0.0 1 +EQQ const_7 N22 C19 C20 C25 0.000 0.0 1 +EQQ const_8 C18 C19 N22 C23 180.000 0.0 1 +EQQ const_9 C19 C20 C25 C24 0.000 0.0 1 +EQQ const_10 N22 C23 C24 C25 0.000 0.0 1 +EQQ const_11 C24 C23 N22 C19 0.000 0.0 1 +EQQ const_12 C23 C24 C25 C20 0.000 0.0 1 +EQQ const_13 N26 C27 C28 N29 0.000 0.0 1 +EQQ const_14 C28 C27 N26 C30 0.000 0.0 1 +EQQ const_15 C27 C28 N29 C31 0.000 0.0 1 +EQQ const_16 C38 C30 C31 C32 0.000 0.0 1 +EQQ const_17 C31 C30 C38 C34 0.000 0.0 1 +EQQ const_18 C31 C30 N26 C27 0.000 0.0 1 +EQQ const_19 N29 C31 C32 C33 180.000 0.0 1 +EQQ const_20 C32 C31 N29 C28 180.000 0.0 1 +EQQ const_21 C31 C32 C33 C34 0.000 0.0 1 +EQQ const_22 C32 C33 C34 N35 180.000 0.0 1 +EQQ const_23 C33 C34 C38 C30 0.000 0.0 1 +EQQ const_24 C33 C34 N35 C36 180.000 0.0 1 +EQQ const_25 N35 C36 C37 N39 0.000 0.0 1 +EQQ const_26 C37 C36 N35 C34 0.000 0.0 1 +EQQ const_27 C36 C37 N39 C38 0.000 0.0 1 +EQQ const_28 C34 C38 N39 C37 0.000 0.0 1 +EQQ const_29 C02 C03 C04 C54 0.000 0.0 1 +EQQ const_30 C02 C03 C06 C07 180.000 0.0 1 +EQQ const_31 N40 C41 C42 N43 0.000 0.0 1 +EQQ const_32 C42 C41 N40 C45 0.000 0.0 1 +EQQ const_33 C41 C42 N43 C44 0.000 0.0 1 +EQQ const_34 C46 C44 C45 C49 0.000 0.0 1 +EQQ const_35 C45 C44 C46 C47 0.000 0.0 1 +EQQ const_36 C45 C44 N43 C42 0.000 0.0 1 +EQQ const_37 N40 C45 C49 N50 0.000 0.0 1 +EQQ const_38 C49 C45 N40 C41 180.000 0.0 1 +EQQ const_39 C44 C46 C47 C48 0.000 0.0 1 +EQQ const_40 C46 C47 C48 N51 180.000 0.0 1 +EQQ const_41 N51 C48 C49 N50 0.000 0.0 1 +EQQ const_42 C49 C48 N51 C52 0.000 0.0 1 +EQQ const_43 C48 C49 N50 C53 0.000 0.0 1 +EQQ const_44 N51 C52 C53 N50 0.000 0.0 1 +EQQ const_45 C53 C52 N51 C48 0.000 0.0 1 +EQQ const_46 C52 C53 N50 C49 0.000 0.0 1 +EQQ const_47 C54 C04 C05 C08 180.000 0.0 1 +EQQ const_48 C04 C05 C08 N12 180.000 0.0 1 +EQQ const_49 C03 C06 C07 N09 180.000 0.0 1 +EQQ const_50 C08 C07 N09 C10 0.000 0.0 1 +EQQ const_51 N09 C07 C08 N12 0.000 0.0 1 +EQQ const_52 C07 C08 N12 C11 0.000 0.0 1 +EQQ const_53 C11 C10 C13 C18 0.000 0.0 1 +EQQ const_54 C13 C10 N09 C07 180.000 0.0 1 +EQQ const_55 C13 C10 C11 C20 0.000 0.0 1 +EQQ const_56 C10 C11 C20 C19 0.000 0.0 1 +EQQ const_57 C20 C11 N12 C08 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +EQQ plan-12 RU 0.060 +EQQ plan-12 N39 0.060 +EQQ plan-12 C38 0.060 +EQQ plan-12 C37 0.060 +EQQ plan-13 RU 0.060 +EQQ plan-13 N26 0.060 +EQQ plan-13 C30 0.060 +EQQ plan-13 C27 0.060 +EQQ plan-14 RU 0.060 +EQQ plan-14 N50 0.060 +EQQ plan-14 C53 0.060 +EQQ plan-14 C49 0.060 +EQQ plan-15 RU 0.060 +EQQ plan-15 N22 0.060 +EQQ plan-15 C23 0.060 +EQQ plan-15 C19 0.060 +EQQ plan-16 RU 0.060 +EQQ plan-16 N17 0.060 +EQQ plan-16 C16 0.060 +EQQ plan-16 C18 0.060 +EQQ plan-17 RU 0.060 +EQQ plan-17 N40 0.060 +EQQ plan-17 C45 0.060 +EQQ plan-17 C41 0.060 EQQ plan-1 C10 0.020 EQQ plan-1 C13 0.020 EQQ plan-1 C14 0.020 @@ -734,14 +733,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -EQQ acedrg 289 "dictionary generator" -EQQ acedrg_database 12 "data source" -EQQ rdkit 2019.09.1 "Chemoinformatics tool" -EQQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -EQQ servalcat 0.4.62 'optimization tool' +EQQ acedrg 311 'dictionary generator' +EQQ 'acedrg_database' 12 'data source' +EQQ rdkit 2019.09.1 'Chemoinformatics tool' +EQQ servalcat 0.4.93 'optimization tool' +EQQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/e/ER2.cif b/e/ER2.cif index b086e00835..d079e460d6 100644 --- a/e/ER2.cif +++ b/e/ER2.cif @@ -13,20 +13,21 @@ data_comp_ER2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ER2 S3 S S -2.00 24.636 -18.457 -30.929 -ER2 FE3 FE FE 0.00 24.858 -20.172 -32.415 -ER2 FE4 FE FE 0.00 26.803 -17.996 -30.436 -ER2 S4 S S -2.00 28.074 -18.209 -32.317 -ER2 S1 S S -2.00 27.550 -19.456 -28.852 -ER2 FE1 FE FE 0.00 28.072 -20.055 -30.978 -ER2 FE2 FE FE 0.00 25.783 -20.222 -30.053 -ER2 S2 S S -2.00 26.533 -21.551 -31.746 +ER2 S3 S3 S S -2.00 24.636 -18.457 -30.929 +ER2 FE3 FE3 FE FE 0.00 24.858 -20.172 -32.415 +ER2 FE4 FE4 FE FE 0.00 26.803 -17.996 -30.436 +ER2 S4 S4 S S -2.00 28.074 -18.209 -32.317 +ER2 S1 S1 S S -2.00 27.550 -19.456 -28.851 +ER2 FE1 FE1 FE FE 0.00 28.072 -20.055 -30.978 +ER2 FE2 FE2 FE FE 0.00 25.783 -20.222 -30.053 +ER2 S2 S2 S S -2.00 26.533 -21.551 -31.746 loop_ _chem_comp_bond.comp_id @@ -54,11 +55,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ER2 acedrg 302 'dictionary generator' +ER2 acedrg 311 'dictionary generator' ER2 'acedrg_database' 12 'data source' ER2 rdkit 2019.09.1 'Chemoinformatics tool' -ER2 servalcat 0.4.92 'optimization tool' -ER2 metalCoord 0.1.51 'metal coordination analysis' +ER2 metalCoord 0.1.63 'metal coordination analysis' +ER2 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -67,13 +68,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ER2 S4 FE1 S1 109.495 7.609 -ER2 S4 FE1 S2 109.495 7.609 -ER2 S1 FE1 S2 109.495 7.609 -ER2 S3 FE2 S1 109.495 7.609 -ER2 S3 FE2 S2 109.495 7.609 -ER2 S1 FE2 S2 109.495 7.609 -ER2 S3 FE3 S2 109.495 7.609 -ER2 S4 FE4 S3 109.495 7.609 -ER2 S4 FE4 S1 109.495 7.609 -ER2 S3 FE4 S1 109.495 7.609 +ER2 S4 FE1 S1 109.5 7.61 +ER2 S4 FE1 S2 109.5 7.61 +ER2 S1 FE1 S2 109.5 7.61 +ER2 S3 FE2 S1 109.5 7.61 +ER2 S3 FE2 S2 109.5 7.61 +ER2 S1 FE2 S2 109.5 7.61 +ER2 S3 FE3 S2 109.5 7.61 +ER2 S4 FE4 S3 109.5 7.61 +ER2 S4 FE4 S1 109.5 7.61 +ER2 S3 FE4 S1 109.5 7.61 diff --git a/f/F0L.cif b/f/F0L.cif index dc7ebd1b2e..c547a1d46b 100644 --- a/f/F0L.cif +++ b/f/F0L.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level F0L F0L nickel-sirohydrochlorin NON-POLYMER 98 62 . data_comp_F0L - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,105 +20,105 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F0L NI NI NI NI 2.00 -27.183 7.123 -0.031 -F0L C10 C10 C CR5 0 -24.879 6.704 1.898 -F0L O59 O59 O O 0 -26.821 1.312 -3.273 -F0L C57 C57 C C 0 -26.073 1.683 -2.343 -F0L O58 O58 O OC -1 -24.909 1.261 -2.175 -F0L C56 C56 C CH2 0 -26.611 2.707 -1.360 -F0L C55 C55 C CH2 0 -27.495 2.102 -0.264 -F0L C6 C6 C CH1 0 -27.880 2.954 0.982 -F0L C5 C5 C CR5 0 -28.300 4.360 0.572 -F0L C4 C4 C C1 0 -29.529 4.630 0.016 -F0L C3 C3 C CR5 0 -29.939 5.797 -0.610 -F0L C2 C2 C CT 0 -31.272 5.977 -1.369 -F0L C1 C1 C CH3 0 -31.103 5.311 -2.754 -F0L C60 C60 C CH2 0 -32.528 5.341 -0.642 -F0L C61 C61 C C 0 -33.911 5.474 -1.273 -F0L O62 O62 O OC -1 -34.251 4.596 -2.096 -F0L O63 O63 O O 0 -34.648 6.413 -0.911 -F0L C7 C7 C CT 0 -26.841 3.294 2.115 -F0L C50 C50 C CH3 0 -25.578 2.398 2.122 -F0L C51 C51 C CH2 0 -27.597 3.172 3.493 -F0L C52 C52 C C 0 -26.893 3.573 4.784 -F0L O53 O53 O O 0 -26.265 2.686 5.401 -F0L O54 O54 O OC -1 -27.010 4.762 5.152 -F0L C8 C8 C CR5 0 -26.505 4.757 1.770 -F0L C9 C9 C C1 0 -25.478 5.481 2.356 -F0L C11 C11 C CR5 0 -23.784 7.364 2.443 -F0L C46 C46 C CH2 0 -23.006 6.922 3.651 -F0L C47 C47 C C 0 -21.971 5.830 3.402 -F0L O48 O48 O O 0 -21.070 6.062 2.564 -F0L O49 O49 O OC -1 -22.077 4.761 4.048 -F0L C12 C12 C CR5 0 -23.564 8.481 1.661 -F0L C41 C41 C CH2 0 -22.492 9.528 1.836 -F0L C42 C42 C CH2 0 -21.222 9.277 1.029 -F0L C43 C43 C C 0 -20.199 10.407 1.094 -F0L O44 O44 O OC -1 -19.438 10.451 2.084 -F0L O45 O45 O O 0 -20.175 11.232 0.157 -F0L N14 N14 N NRD5 -1 -25.335 7.389 0.815 -F0L C13 C13 C CR5 0 -24.513 8.463 0.655 -F0L C29 C29 C C1 0 -24.692 9.407 -0.360 -F0L N16 N16 N NRD5 0 -27.322 5.269 0.794 -F0L N17 N17 N NRD5 -1 -29.117 6.895 -0.675 -F0L N27 N27 N NRD5 0 -26.963 8.904 -1.041 -F0L C28 C28 C CR5 0 -25.833 9.661 -1.129 -F0L C30 C30 C CR5 0 -26.020 10.677 -2.051 -F0L C36 C36 C CH2 0 -25.006 11.729 -2.424 -F0L C37 C37 C CH2 0 -25.023 12.955 -1.515 -F0L C38 C38 C C 0 -23.979 14.014 -1.858 -F0L O39 O39 O O 0 -24.232 14.804 -2.791 -F0L O40 O40 O OC -1 -22.925 14.037 -1.188 -F0L C31 C31 C CR5 0 -27.303 10.539 -2.546 -F0L C32 C32 C CH2 0 -27.993 11.396 -3.570 -F0L C33 C33 C C 0 -28.978 12.417 -3.011 -F0L O34 O34 O OC -1 -28.545 13.248 -2.180 -F0L O35 O35 O O 0 -30.166 12.370 -3.410 -F0L C26 C26 C CR5 0 -27.863 9.440 -1.909 -F0L C25 C25 C C1 0 -29.183 8.909 -2.090 -F0L C18 C18 C CR5 0 -29.758 7.822 -1.438 -F0L C19 C19 C CH1 0 -31.255 7.546 -1.497 -F0L C14 C14 C CH2 0 -31.982 8.458 -0.466 -F0L C71 C71 C CH2 0 -31.546 8.480 1.002 -F0L C72 C72 C C 0 -32.578 9.068 1.948 -F0L O2 O2 O O 0 -32.636 10.311 2.055 -F0L O01 O01 O OC -1 -33.318 8.280 2.574 -F0L H2 H2 H H 0 -27.130 3.373 -1.858 -F0L H3 H3 H H 0 -25.854 3.171 -0.943 -F0L H4 H4 H H 0 -27.069 1.272 0.046 -F0L H5 H5 H H 0 -28.338 1.830 -0.694 -F0L H43 H43 H H 0 -28.688 2.537 1.383 -F0L H6 H6 H H 0 -30.138 3.910 0.012 -F0L H7 H7 H H 0 -31.045 4.341 -2.647 -F0L H8 H8 H H 0 -30.284 5.631 -3.182 -F0L H9 H9 H H 0 -31.868 5.528 -3.323 -F0L H10 H10 H H 0 -32.575 5.707 0.258 -F0L H11 H11 H H 0 -32.357 4.387 -0.536 -F0L H13 H13 H H 0 -25.839 1.457 2.181 -F0L H14 H14 H H 0 -25.016 2.620 2.889 -F0L H15 H15 H H 0 -25.065 2.543 1.305 -F0L H16 H16 H H 0 -27.885 2.246 3.597 -F0L H17 H17 H H 0 -28.409 3.709 3.435 -F0L H19 H19 H H 0 -25.079 5.100 3.121 -F0L H20 H20 H H 0 -23.640 6.591 4.327 -F0L H21 H21 H H 0 -22.543 7.695 4.044 -F0L H23 H23 H H 0 -22.854 10.405 1.580 -F0L H24 H24 H H 0 -22.251 9.600 2.784 -F0L H25 H25 H H 0 -20.797 8.450 1.355 -F0L H26 H26 H H 0 -21.468 9.131 0.086 -F0L H28 H28 H H 0 -23.964 9.995 -0.495 -F0L H29 H29 H H 0 -25.156 12.021 -3.349 -F0L H30 H30 H H 0 -24.106 11.336 -2.404 -F0L H31 H31 H H 0 -24.879 12.661 -0.586 -F0L H32 H32 H H 0 -25.915 13.369 -1.559 -F0L H34 H34 H H 0 -27.322 11.881 -4.100 -F0L H35 H35 H H 0 -28.483 10.810 -4.190 -F0L H37 H37 H H 0 -29.743 9.379 -2.688 -F0L H44 H44 H H 0 -31.566 7.810 -2.403 -F0L H38 H38 H H 0 -31.905 9.382 -0.801 -F0L H39 H39 H H 0 -32.937 8.242 -0.491 -F0L H40 H40 H H 0 -30.719 9.002 1.079 -F0L H41 H41 H H 0 -31.344 7.564 1.291 +F0L NI NI NI NI 2.00 -27.051 7.153 0.274 +F0L C10 C10 C CR5 0 -24.462 6.343 1.744 +F0L O59 O59 O O 0 -28.318 3.726 -3.087 +F0L C57 C57 C C 0 -27.633 2.702 -2.879 +F0L O58 O58 O OC -1 -27.539 1.751 -3.684 +F0L C56 C56 C CH2 0 -26.870 2.606 -1.568 +F0L C55 C55 C CH2 0 -27.703 2.084 -0.387 +F0L C6 C6 C CH1 0 -27.840 2.897 0.936 +F0L C5 C5 C CR5 0 -28.186 4.356 0.656 +F0L C4 C4 C C1 0 -29.412 4.721 0.158 +F0L C3 C3 C CR5 0 -29.861 5.953 -0.289 +F0L C2 C2 C CT 0 -31.277 6.197 -0.837 +F0L C1 C1 C CH3 0 -31.395 5.460 -2.194 +F0L C60 C60 C CH2 0 -32.461 5.811 0.133 +F0L C61 C61 C C 0 -32.854 4.354 0.353 +F0L O62 O62 O OC -1 -32.347 3.764 1.332 +F0L O63 O63 O O 0 -33.689 3.851 -0.429 +F0L C7 C7 C CT 0 -26.636 3.055 1.936 +F0L C50 C50 C CH3 0 -25.480 2.046 1.722 +F0L C51 C51 C CH2 0 -27.211 2.915 3.395 +F0L C52 C52 C C 0 -26.286 3.095 4.594 +F0L O53 O53 O O 0 -25.760 2.068 5.075 +F0L O54 O54 O OC -1 -26.135 4.254 5.031 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+F0L C56 C55 C6 112.683 3.00 +F0L C56 C55 H4 108.901 1.50 +F0L C56 C55 H5 108.901 1.50 +F0L C6 C55 H4 108.813 1.50 +F0L C6 C55 H5 108.813 1.50 +F0L H4 C55 H5 107.711 1.50 +F0L C55 C6 C5 111.549 3.00 +F0L C55 C6 C7 114.479 1.67 +F0L C55 C6 H43 109.515 1.50 +F0L C5 C6 C7 103.889 3.00 +F0L C5 C6 H43 111.033 3.00 +F0L C7 C6 H43 110.439 1.50 +F0L C6 C5 N16 113.183 1.78 +F0L C6 C5 C4 123.392 3.00 +F0L N16 C5 C4 123.425 3.00 +F0L C3 C4 C5 124.283 3.00 +F0L C3 C4 H6 117.859 2.75 +F0L C5 C4 H6 117.859 2.75 +F0L C2 C3 N17 113.814 1.50 +F0L C2 C3 C4 122.652 2.57 +F0L N17 C3 C4 123.534 3.00 +F0L C1 C2 C19 111.605 1.50 +F0L C1 C2 C60 110.533 1.50 +F0L C1 C2 C3 110.864 1.70 +F0L C19 C2 C60 107.876 3.00 +F0L C19 C2 C3 103.889 3.00 +F0L C60 C2 C3 111.549 3.00 +F0L C2 C1 H7 109.463 1.50 +F0L C2 C1 H8 109.463 1.50 +F0L C2 C1 H9 109.463 1.50 +F0L H7 C1 H8 109.332 1.58 +F0L H7 C1 H9 109.332 1.58 +F0L H8 C1 H9 109.332 1.58 +F0L C2 C60 C61 112.827 3.00 +F0L C2 C60 H10 108.553 1.50 +F0L C2 C60 H11 108.553 1.50 +F0L C61 C60 H10 108.667 1.50 +F0L C61 C60 H11 108.667 1.50 +F0L H10 C60 H11 107.489 1.50 +F0L O63 C61 C60 117.000 3.00 +F0L O63 C61 O62 125.999 3.00 +F0L C60 C61 O62 117.000 3.00 +F0L C50 C7 C6 111.605 1.50 +F0L C50 C7 C8 110.864 1.70 +F0L C50 C7 C51 110.533 1.50 +F0L C6 C7 C8 103.889 3.00 +F0L C6 C7 C51 107.876 3.00 +F0L C8 C7 C51 111.549 3.00 +F0L C7 C50 H13 109.463 1.50 +F0L C7 C50 H14 109.463 1.50 +F0L C7 C50 H15 109.463 1.50 +F0L H13 C50 H14 109.332 1.58 +F0L H13 C50 H15 109.332 1.58 +F0L H14 C50 H15 109.332 1.58 +F0L C7 C51 C52 112.827 3.00 +F0L C7 C51 H16 108.553 1.50 +F0L C7 C51 H17 108.553 1.50 +F0L C52 C51 H16 108.667 1.50 +F0L C52 C51 H17 108.667 1.50 +F0L H16 C51 H17 107.489 1.50 +F0L O53 C52 C51 117.000 3.00 +F0L O53 C52 O54 125.999 3.00 +F0L C51 C52 O54 117.000 3.00 +F0L N16 C8 C7 113.178 1.50 +F0L N16 C8 C9 124.805 1.50 +F0L C7 C8 C9 122.016 2.57 +F0L C8 C9 C10 126.159 3.00 +F0L C8 C9 H19 116.964 1.50 +F0L C10 C9 H19 116.878 3.00 +F0L C12 C11 C10 108.632 3.00 +F0L C12 C11 C46 124.054 3.00 +F0L C10 C11 C46 127.313 3.00 +F0L C11 C46 C47 115.773 1.50 +F0L C11 C46 H20 108.892 1.50 +F0L C11 C46 H21 108.892 1.50 +F0L C47 C46 H20 108.334 1.50 +F0L C47 C46 H21 108.334 1.50 +F0L H20 C46 H21 107.858 1.50 +F0L O48 C47 O49 124.552 2.16 +F0L O48 C47 C46 117.716 3.00 +F0L O49 C47 C46 117.716 3.00 +F0L C13 C12 C41 126.016 3.00 +F0L C13 C12 C11 108.632 3.00 +F0L C41 C12 C11 125.352 3.00 +F0L C42 C41 C12 113.932 3.00 +F0L C42 C41 H23 108.631 1.50 +F0L C42 C41 H24 108.631 1.50 +F0L C12 C41 H23 109.001 1.50 +F0L C12 C41 H24 109.001 1.50 +F0L H23 C41 H24 107.419 2.31 +F0L C43 C42 C41 114.716 3.00 +F0L C43 C42 H25 108.586 1.50 +F0L C43 C42 H26 108.586 1.50 +F0L C41 C42 H25 108.790 1.50 +F0L C41 C42 H26 108.790 1.50 +F0L H25 C42 H26 107.505 1.50 +F0L O45 C43 C42 117.968 3.00 +F0L O45 C43 O44 124.063 1.82 +F0L C42 C43 O44 117.968 3.00 +F0L C13 N14 C10 105.249 3.00 +F0L C29 C13 N14 122.751 3.00 +F0L C29 C13 C12 128.506 3.00 +F0L N14 C13 C12 108.743 1.50 +F0L C28 C29 C13 124.237 3.00 +F0L C28 C29 H28 117.882 3.00 +F0L C13 C29 H28 117.882 3.00 +F0L C5 N16 C8 108.742 1.50 +F0L C18 N17 C3 108.742 1.50 +F0L C26 N27 C28 105.249 3.00 +F0L C30 C28 N27 108.743 1.50 +F0L C30 C28 C29 128.506 3.00 +F0L N27 C28 C29 122.751 3.00 +F0L C31 C30 C36 125.352 3.00 +F0L C31 C30 C28 108.632 3.00 +F0L C36 C30 C28 126.016 3.00 +F0L C30 C36 C37 113.932 3.00 +F0L C30 C36 H29 109.001 1.50 +F0L C30 C36 H30 109.001 1.50 +F0L C37 C36 H29 108.631 1.50 +F0L C37 C36 H30 108.631 1.50 +F0L H29 C36 H30 107.419 2.31 +F0L C36 C37 C38 114.716 3.00 +F0L C36 C37 H31 108.790 1.50 +F0L C36 C37 H32 108.790 1.50 +F0L C38 C37 H31 108.586 1.50 +F0L C38 C37 H32 108.586 1.50 +F0L H31 C37 H32 107.505 1.50 +F0L O39 C38 C37 117.968 3.00 +F0L O39 C38 O40 124.063 1.82 +F0L C37 C38 O40 117.968 3.00 +F0L C32 C31 C26 127.313 3.00 +F0L C32 C31 C30 124.054 3.00 +F0L C26 C31 C30 108.632 3.00 +F0L C33 C32 C31 115.773 1.50 +F0L C33 C32 H34 108.334 1.50 +F0L C33 C32 H35 108.334 1.50 +F0L C31 C32 H34 108.892 1.50 +F0L C31 C32 H35 108.892 1.50 +F0L H34 C32 H35 107.858 1.50 +F0L C32 C33 O35 117.724 3.00 +F0L C32 C33 O34 117.716 3.00 +F0L O35 C33 O34 124.544 2.16 +F0L C31 C26 C25 128.506 3.00 +F0L C31 C26 N27 108.743 1.50 +F0L C25 C26 N27 122.751 3.00 +F0L C26 C25 C18 126.280 3.00 +F0L C26 C25 H37 116.999 3.00 +F0L C18 C25 H37 116.721 1.50 +F0L C25 C18 C19 121.986 2.63 +F0L C25 C18 N17 125.472 3.00 +F0L C19 C18 N17 112.542 1.78 +F0L C14 C19 C18 111.549 3.00 +F0L C14 C19 C2 114.479 1.67 +F0L C14 C19 H44 109.515 1.50 +F0L C18 C19 C2 103.889 3.00 +F0L C18 C19 H44 111.033 3.00 +F0L C2 C19 H44 110.439 1.50 +F0L C71 C14 C19 112.683 3.00 +F0L C71 C14 H38 108.901 1.50 +F0L C71 C14 H39 108.901 1.50 +F0L C19 C14 H38 108.813 1.50 +F0L C19 C14 H39 108.813 1.50 +F0L H38 C14 H39 107.711 1.50 +F0L C14 C71 C72 113.560 3.00 +F0L C14 C71 H40 108.907 1.50 +F0L C14 C71 H41 108.907 1.50 +F0L C72 C71 H40 108.600 1.50 +F0L C72 C71 H41 108.600 1.50 +F0L H40 C71 H41 107.539 1.50 +F0L O2 C72 C71 118.035 1.95 +F0L O2 C72 O01 123.930 1.82 +F0L C71 C72 O01 118.035 1.95 +F0L N17 NI N27 90.05 4.11 +F0L N17 NI N16 90.05 4.11 +F0L N17 NI N14 180.0 5.54 +F0L N27 NI N16 180.0 5.54 +F0L N27 NI N14 90.05 4.11 +F0L N16 NI N14 90.05 4.11 loop_ _chem_comp_tor.comp_id @@ -549,70 +556,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F0L sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 -F0L sp2_sp2_68 N14 C10 C9 H19 180.000 5.0 2 -F0L const_69 N14 C10 C11 C12 0.000 0.0 1 -F0L const_72 C9 C10 C11 C46 0.000 0.0 1 -F0L const_sp2_sp2_1 C11 C10 N14 C13 0.000 0.0 1 -F0L sp3_sp3_29 H7 C1 C2 C60 -60.000 10.0 3 -F0L sp3_sp3_55 C1 C2 C60 C61 180.000 10.0 3 -F0L sp3_sp3_5 C14 C19 C2 C1 -60.000 10.0 3 -F0L sp2_sp3_62 O63 C61 C60 C2 120.000 20.0 6 -F0L sp3_sp3_84 H13 C50 C7 C51 60.000 10.0 3 -F0L sp3_sp3_100 C52 C51 C7 C50 180.000 10.0 3 -F0L sp2_sp3_23 C9 C8 C7 C50 -60.000 20.0 6 -F0L sp2_sp3_92 O53 C52 C51 C7 120.000 20.0 6 -F0L sp2_sp2_61 C7 C8 C9 C10 180.000 5.0 2 -F0L sp2_sp2_64 N16 C8 C9 H19 180.000 5.0 2 -F0L sp2_sp2_31 C7 C8 N16 C5 0.000 5.0 1 -F0L sp2_sp3_80 C12 C11 C46 C47 -90.000 20.0 6 -F0L const_sp2_sp2_9 C10 C11 C12 C13 0.000 0.0 1 -F0L const_12 C46 C11 C12 C41 0.000 0.0 1 -F0L sp2_sp3_86 O48 C47 C46 C11 120.000 20.0 6 -F0L sp2_sp3_74 C13 C12 C41 C42 -90.000 20.0 6 -F0L const_sp2_sp2_5 C11 C12 C13 N14 0.000 0.0 1 -F0L const_sp2_sp2_8 C41 C12 C13 C29 0.000 0.0 1 -F0L sp2_sp3_38 O59 C57 C56 C55 120.000 20.0 6 -F0L sp3_sp3_73 C12 C41 C42 C43 180.000 10.0 3 -F0L sp2_sp3_68 O45 C43 C42 C41 120.000 20.0 6 -F0L const_sp2_sp2_3 C12 C13 N14 C10 0.000 0.0 1 -F0L sp2_sp2_49 C12 C13 C29 C28 180.000 5.0 2 -F0L sp2_sp2_52 N14 C13 C29 H28 180.000 5.0 2 -F0L sp2_sp2_43 C30 C28 C29 C13 180.000 5.0 2 -F0L sp2_sp2_46 N27 C28 C29 H28 180.000 5.0 2 -F0L sp2_sp2_13 C19 C18 N17 C3 0.000 5.0 1 -F0L const_41 C30 C28 N27 C26 0.000 0.0 1 -F0L const_15 C31 C26 N27 C28 0.000 0.0 1 -F0L const_25 N27 C28 C30 C31 0.000 0.0 1 -F0L const_28 C29 C28 C30 C36 0.000 0.0 1 -F0L sp2_sp3_44 C31 C30 C36 C37 -90.000 20.0 6 -F0L const_21 C28 C30 C31 C26 0.000 0.0 1 -F0L const_24 C36 C30 C31 C32 0.000 0.0 1 -F0L sp3_sp3_37 C30 C36 C37 C38 180.000 10.0 3 -F0L sp2_sp3_56 O39 C38 C37 C36 120.000 20.0 6 -F0L sp2_sp3_32 C26 C31 C32 C33 -90.000 20.0 6 -F0L const_17 N27 C26 C31 C30 0.000 0.0 1 -F0L const_20 C25 C26 C31 C32 0.000 0.0 1 -F0L sp2_sp3_26 O35 C33 C32 C31 120.000 20.0 6 -F0L sp3_sp3_46 C6 C55 C56 C57 180.000 10.0 3 -F0L sp2_sp2_33 C18 C25 C26 C31 180.000 5.0 2 -F0L sp2_sp2_36 H37 C25 C26 N27 180.000 5.0 2 -F0L sp2_sp2_37 C19 C18 C25 C26 180.000 5.0 2 -F0L sp2_sp2_40 N17 C18 C25 H37 180.000 5.0 2 -F0L sp2_sp3_11 C25 C18 C19 C14 -60.000 20.0 6 -F0L sp3_sp3_19 C71 C14 C19 C18 180.000 10.0 3 -F0L sp3_sp3_10 C19 C14 C71 C72 180.000 10.0 3 -F0L sp2_sp3_50 O2 C72 C71 C14 120.000 20.0 6 -F0L sp3_sp3_64 C56 C55 C6 C5 180.000 10.0 3 -F0L sp3_sp3_95 C55 C6 C7 C50 180.000 10.0 3 -F0L sp2_sp3_17 C4 C5 C6 C55 -60.000 20.0 6 -F0L sp2_sp2_29 C6 C5 N16 C8 0.000 5.0 1 -F0L sp2_sp2_57 C3 C4 C5 C6 180.000 5.0 2 -F0L sp2_sp2_60 H6 C4 C5 N16 180.000 5.0 2 -F0L sp2_sp2_53 C2 C3 C4 C5 180.000 5.0 2 -F0L sp2_sp2_56 N17 C3 C4 H6 180.000 5.0 2 -F0L sp2_sp3_5 C4 C3 C2 C1 -60.000 20.0 6 -F0L sp2_sp2_47 C2 C3 N17 C18 0.000 5.0 1 +F0L sp2_sp2_1 N14 C10 C9 C8 0.000 5.0 2 +F0L const_0 C9 C10 C11 C46 0.000 0.0 1 +F0L const_1 C9 C10 N14 C13 180.000 0.0 1 +F0L sp3_sp3_1 H7 C1 C2 C60 -60.000 10.0 3 +F0L sp3_sp3_2 C1 C2 C60 C61 180.000 10.0 3 +F0L sp3_sp3_3 C14 C19 C2 C1 -60.000 10.0 3 +F0L sp2_sp3_1 O63 C61 C60 C2 120.000 20.0 6 +F0L sp3_sp3_4 H13 C50 C7 C51 60.000 10.0 3 +F0L sp3_sp3_5 C52 C51 C7 C50 180.000 10.0 3 +F0L sp2_sp3_2 C9 C8 C7 C50 -60.000 20.0 6 +F0L sp2_sp3_3 O53 C52 C51 C7 120.000 20.0 6 +F0L sp2_sp2_2 N16 C8 C9 C10 0.000 5.0 2 +F0L sp2_sp2_3 C9 C8 N16 C5 180.000 5.0 1 +F0L sp2_sp3_4 C12 C11 C46 C47 -90.000 20.0 6 +F0L const_2 C46 C11 C12 C41 0.000 0.0 1 +F0L sp2_sp3_5 O48 C47 C46 C11 120.000 20.0 6 +F0L sp2_sp3_6 C13 C12 C41 C42 -90.000 20.0 6 +F0L const_3 C41 C12 C13 C29 0.000 0.0 1 +F0L sp2_sp3_7 O59 C57 C56 C55 120.000 20.0 6 +F0L sp3_sp3_6 C12 C41 C42 C43 180.000 10.0 3 +F0L sp2_sp3_8 O45 C43 C42 C41 120.000 20.0 6 +F0L const_4 C29 C13 N14 C10 180.000 0.0 1 +F0L sp2_sp2_4 N14 C13 C29 C28 0.000 5.0 2 +F0L sp2_sp2_5 C30 C28 C29 C13 180.000 5.0 2 +F0L sp2_sp2_6 C25 C18 N17 C3 180.000 5.0 1 +F0L const_5 C29 C28 N27 C26 180.000 0.0 1 +F0L const_6 C25 C26 N27 C28 180.000 0.0 1 +F0L const_7 C29 C28 C30 C36 0.000 0.0 1 +F0L sp2_sp3_9 C31 C30 C36 C37 -90.000 20.0 6 +F0L const_8 C36 C30 C31 C32 0.000 0.0 1 +F0L sp3_sp3_7 C30 C36 C37 C38 180.000 10.0 3 +F0L sp2_sp3_10 O39 C38 C37 C36 120.000 20.0 6 +F0L sp2_sp3_11 C26 C31 C32 C33 -90.000 20.0 6 +F0L const_9 C25 C26 C31 C32 0.000 0.0 1 +F0L sp2_sp3_12 O35 C33 C32 C31 120.000 20.0 6 +F0L sp3_sp3_8 C6 C55 C56 C57 180.000 10.0 3 +F0L sp2_sp2_7 C18 C25 C26 C31 180.000 5.0 2 +F0L sp2_sp2_8 C19 C18 C25 C26 180.000 5.0 2 +F0L sp2_sp3_13 C25 C18 C19 C14 -60.000 20.0 6 +F0L sp3_sp3_9 C71 C14 C19 C18 180.000 10.0 3 +F0L sp3_sp3_10 C19 C14 C71 C72 180.000 10.0 3 +F0L sp2_sp3_14 O2 C72 C71 C14 120.000 20.0 6 +F0L sp3_sp3_11 C56 C55 C6 C5 180.000 10.0 3 +F0L sp3_sp3_12 C55 C6 C7 C50 180.000 10.0 3 +F0L sp2_sp3_15 C4 C5 C6 C55 -60.000 20.0 6 +F0L sp2_sp2_9 C4 C5 N16 C8 180.000 5.0 1 +F0L sp2_sp2_10 C3 C4 C5 C6 180.000 5.0 2 +F0L sp2_sp2_11 C2 C3 C4 C5 180.000 5.0 2 +F0L sp2_sp3_16 C4 C3 C2 C1 -60.000 20.0 6 +F0L sp2_sp2_12 C4 C3 N17 C18 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -625,13 +618,29 @@ _chem_comp_chir.volume_sign F0L chir_1 C6 C5 C7 C55 positive F0L chir_2 C2 C3 C19 C60 positive F0L chir_3 C7 C8 C6 C51 positive -F0L chir_4 C19 C18 C2 C14 negative +F0L chir_4 C19 C18 C2 C14 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +F0L plan-19 NI 0.060 +F0L plan-19 N27 0.060 +F0L plan-19 C26 0.060 +F0L plan-19 C28 0.060 +F0L plan-20 NI 0.060 +F0L plan-20 N17 0.060 +F0L plan-20 C18 0.060 +F0L plan-20 C3 0.060 +F0L plan-21 NI 0.060 +F0L plan-21 N14 0.060 +F0L plan-21 C13 0.060 +F0L plan-21 C10 0.060 +F0L plan-22 NI 0.060 +F0L plan-22 N16 0.060 +F0L plan-22 C5 0.060 +F0L plan-22 C8 0.060 F0L plan-1 C10 0.020 F0L plan-1 C11 0.020 F0L plan-1 C12 0.020 @@ -746,14 +755,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F0L acedrg 290 "dictionary generator" -F0L acedrg_database 12 "data source" -F0L rdkit 2019.09.1 "Chemoinformatics tool" -F0L servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F0L servalcat 0.4.62 'optimization tool' +F0L acedrg 311 'dictionary generator' +F0L 'acedrg_database' 12 'data source' +F0L rdkit 2019.09.1 'Chemoinformatics tool' +F0L servalcat 0.4.93 'optimization tool' +F0L metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F0X.cif b/f/F0X.cif index 3b688a0794..f4d1b701ab 100644 --- a/f/F0X.cif +++ b/f/F0X.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level F0X F0X cobalt-sirohydrochlorin NON-POLYMER 98 62 . data_comp_F0X - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,105 +20,105 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F0X CO CO CO CO 2.00 27.159 7.442 0.365 -F0X O2 O2 O OC -1 24.060 0.506 0.299 -F0X C72 C72 C C 0 24.542 0.481 -0.852 -F0X O1 O1 O O 0 23.866 0.305 -1.888 -F0X C71 C71 C CH2 0 26.041 0.680 -1.004 -F0X C14 C14 C CH2 0 26.447 2.116 -1.344 -F0X C19 C19 C CH1 0 26.566 3.105 -0.141 -F0X C2 C2 C CT 0 27.868 3.077 0.748 -F0X C60 C60 C CH2 0 27.511 2.339 2.094 -F0X C61 C61 C C 0 28.574 2.123 3.165 -F0X O63 O63 O O 0 29.235 1.063 3.123 -F0X O62 O62 O OC -1 28.694 3.008 4.039 -F0X C1 C1 C CH3 0 29.104 2.423 0.080 -F0X C18 C18 C CR5 0 26.409 4.594 -0.462 -F0X N17 N17 N NRD5 -1 27.239 5.388 0.278 -F0X C3 C3 C CR5 0 28.130 4.583 0.926 -F0X C25 C25 C C1 0 25.416 5.126 -1.298 -F0X C26 C26 C CR5 0 24.854 6.443 -1.321 -F0X C31 C31 C CR5 0 23.709 6.862 -1.991 -F0X C32 C32 C CH2 0 22.794 6.052 -2.867 -F0X C33 C33 C C 0 21.496 5.595 -2.210 -F0X O35 O35 O OC -1 21.588 4.887 -1.181 -F0X O34 O34 O O 0 20.413 5.951 -2.731 -F0X C30 C30 C CR5 0 23.549 8.200 -1.701 -F0X C36 C36 C CH2 0 22.450 9.106 -2.196 -F0X C37 C37 C CH2 0 21.254 9.203 -1.252 -F0X C38 C38 C C 0 20.117 10.084 -1.760 -F0X O40 O40 O OC -1 19.152 9.527 -2.326 -F0X O39 O39 O O 0 20.207 11.317 -1.585 -F0X C28 C28 C CR5 0 24.584 8.558 -0.857 -F0X C29 C29 C C1 0 24.823 9.818 -0.307 -F0X C13 C13 C CR5 0 25.891 10.240 0.485 -F0X C12 C12 C CR5 0 26.019 11.450 1.144 -F0X C41 C41 C CH2 0 25.018 12.578 1.122 -F0X C42 C42 C CH2 0 25.181 13.536 -0.055 -F0X C43 C43 C C 0 24.100 14.609 -0.154 -F0X O45 O45 O O 0 23.166 14.428 -0.963 -F0X O44 O44 O OC -1 24.204 15.614 0.581 -F0X C11 C11 C CR5 0 27.231 11.422 1.801 -F0X C46 C46 C CH2 0 27.841 12.502 2.651 -F0X C47 C47 C C 0 28.916 13.342 1.969 -F0X O49 O49 O OC -1 30.080 13.297 2.433 -F0X O48 O48 O O 0 28.575 14.033 0.981 -F0X N27 N27 N NRD5 0 25.386 7.481 -0.622 -F0X N14 N14 N NRD5 -1 26.978 9.455 0.733 -F0X C10 C10 C CR5 0 27.804 10.186 1.531 -F0X C9 C9 C C1 0 29.072 9.702 1.989 -F0X N16 N16 N NRD5 0 29.060 7.463 1.054 -F0X C5 C5 C CR5 0 29.760 6.369 1.401 -F0X C4 C4 C C1 0 29.220 5.122 1.587 -F0X C8 C8 C CR5 0 29.688 8.497 1.688 -F0X C07 C07 C CT 0 31.156 8.171 2.019 -F0X C50 C50 C CH3 0 32.084 9.174 1.293 -F0X C51 C51 C CH2 0 31.412 8.226 3.572 -F0X C52 C52 C C 0 32.795 7.881 4.117 -F0X O54 O54 O OC -1 33.615 8.815 4.246 -F0X O53 O53 O O 0 33.013 6.690 4.428 -F0X C06 C06 C CH1 0 31.246 6.682 1.518 -F0X C55 C55 C CH2 0 31.980 6.328 0.192 -F0X C56 C56 C CH2 0 32.414 4.870 0.036 -F0X C57 C57 C C 0 33.220 4.605 -1.223 -F0X O58 O58 O OC -1 34.453 4.798 -1.182 -F0X O59 O59 O O 0 32.610 4.207 -2.237 -F0X H2 H2 H H 0 26.362 0.085 -1.715 -F0X H3 H3 H H 0 26.481 0.405 -0.170 -F0X H4 H4 H H 0 25.779 2.465 -1.969 -F0X H5 H5 H H 0 27.297 2.094 -1.834 -F0X H43 H43 H H 0 25.769 2.961 0.435 -F0X H6 H6 H H 0 27.154 1.461 1.865 -F0X H7 H7 H H 0 26.782 2.831 2.515 -F0X H9 H9 H H 0 28.936 1.475 -0.082 -F0X H10 H10 H H 0 29.881 2.509 0.663 -F0X H11 H11 H H 0 29.294 2.869 -0.768 -F0X H12 H12 H H 0 24.981 4.519 -1.872 -F0X H13 H13 H H 0 22.566 6.578 -3.667 -F0X H14 H14 H H 0 23.272 5.251 -3.178 -F0X H16 H16 H H 0 22.133 8.800 -3.073 -F0X H17 H17 H H 0 22.811 10.009 -2.337 -F0X H18 H18 H H 0 21.563 9.558 -0.386 -F0X H19 H19 H H 0 20.902 8.298 -1.092 -F0X H21 H21 H H 0 24.167 10.474 -0.487 -F0X H22 H22 H H 0 24.109 12.205 1.097 -F0X H23 H23 H H 0 25.077 13.092 1.955 -F0X H24 H24 H H 0 26.057 13.981 0.018 -F0X H25 H25 H H 0 25.183 13.015 -0.890 -F0X H27 H27 H H 0 28.241 12.085 3.447 -F0X H28 H28 H H 0 27.136 13.110 2.967 -F0X H30 H30 H H 0 29.563 10.303 2.526 -F0X H31 H31 H H 0 29.745 4.521 2.088 -F0X H32 H32 H H 0 31.990 10.060 1.695 -F0X H33 H33 H H 0 31.839 9.229 0.350 -F0X H34 H34 H H 0 33.014 8.885 1.374 -F0X H35 H35 H H 0 30.769 7.632 4.002 -F0X H36 H36 H H 0 31.198 9.127 3.878 -F0X H44 H44 H H 0 31.605 6.098 2.238 -F0X H38 H38 H H 0 32.786 6.881 0.114 -F0X H39 H39 H H 0 31.392 6.561 -0.564 -F0X H40 H40 H H 0 31.619 4.297 0.025 -F0X H41 H41 H H 0 32.956 4.611 0.813 +F0X CO CO CO CO 2.00 26.956 7.358 0.454 +F0X O2 O2 O OC -1 24.883 1.062 -3.293 +F0X C72 C72 C C 0 25.621 1.782 -3.999 +F0X O1 O1 O O 0 25.238 2.368 -5.033 +F0X C71 C71 C CH2 0 27.070 1.957 -3.573 +F0X C14 C14 C CH2 0 27.362 3.270 -2.837 +F0X C19 C19 C CH1 0 26.838 3.358 -1.371 +F0X C2 C2 C CT 0 27.786 3.076 -0.149 +F0X C60 C60 C CH2 0 26.944 2.381 0.985 +F0X C61 C61 C C 0 27.562 2.234 2.370 +F0X O63 O63 O O 0 28.167 1.171 2.623 +F0X O62 O62 O OC -1 27.405 3.185 3.165 +F0X C1 C1 C CH3 0 29.031 2.215 -0.479 +F0X C18 C18 C CR5 0 26.373 4.777 -1.053 +F0X N17 N17 N NRD5 -1 27.228 5.429 -0.210 +F0X C3 C3 C CR5 0 28.140 4.519 0.244 +F0X C25 C25 C C1 0 25.194 5.305 -1.595 +F0X C26 C26 C CR5 0 24.534 6.540 -1.276 +F0X C31 C31 C CR5 0 23.288 6.969 -1.716 +F0X C32 C32 C CH2 0 22.383 6.185 -2.628 +F0X C33 C33 C C 0 21.572 5.084 -1.955 +F0X O35 O35 O OC -1 20.805 5.419 -1.022 +F0X O34 O34 O O 0 21.713 3.909 -2.369 +F0X C30 C30 C CR5 0 23.062 8.214 -1.144 +F0X C36 C36 C CH2 0 21.832 9.079 -1.289 +F0X C37 C37 C CH2 0 21.940 10.454 -1.950 +F0X C38 C38 C C 0 20.889 11.456 -1.474 +F0X O40 O40 O OC -1 21.012 11.939 -0.327 +F0X O39 O39 O O 0 19.954 11.740 -2.252 +F0X C28 C28 C CR5 0 24.187 8.505 -0.384 +F0X C29 C29 C C1 0 24.428 9.642 0.396 +F0X C13 C13 C CR5 0 25.616 10.080 0.996 +F0X C12 C12 C CR5 0 25.858 11.312 1.581 +F0X C41 C41 C CH2 0 24.872 12.445 1.720 +F0X C42 C42 C CH2 0 24.909 13.424 0.549 +F0X C43 C43 C C 0 23.835 14.508 0.585 +F0X O45 O45 O O 0 22.809 14.343 -0.108 +F0X O44 O44 O OC -1 24.040 15.510 1.302 +F0X C11 C11 C CR5 0 27.174 11.306 2.001 +F0X C46 C46 C CH2 0 27.921 12.403 2.708 +F0X C47 C47 C C 0 28.928 13.166 1.855 +F0X O49 O49 O OC -1 30.127 13.175 2.223 +F0X O48 O48 O O 0 28.498 13.744 0.831 +F0X N27 N27 N NRD5 1 25.081 7.479 -0.465 +F0X N14 N14 N NRD5 -1 26.751 9.325 1.034 +F0X C10 C10 C CR5 0 27.704 10.073 1.645 +F0X C9 C9 C C1 0 29.041 9.609 1.890 +F0X N16 N16 N NRD5 1 28.884 7.267 1.245 +F0X C5 C5 C CR5 0 29.651 6.157 1.421 +F0X C4 C4 C C1 0 29.226 4.895 1.024 +F0X C8 C8 C CR5 0 29.592 8.346 1.715 +F0X C07 C07 C CT 0 31.083 8.028 1.929 +F0X C50 C50 C CH3 0 31.829 8.457 0.644 +F0X C51 C51 C CH2 0 31.717 8.713 3.202 +F0X C52 C52 C C 0 33.144 8.376 3.621 +F0X O54 O54 O OC -1 34.064 9.063 3.129 +F0X O53 O53 O O 0 33.296 7.445 4.441 +F0X C06 C06 C CH1 0 30.962 6.476 2.145 +F0X C55 C55 C CH2 0 32.195 5.599 1.765 +F0X C56 C56 C CH2 0 32.447 4.365 2.636 +F0X C57 C57 C C 0 33.340 3.323 1.986 +F0X O58 O58 O OC -1 34.576 3.461 2.092 +F0X O59 O59 O O 0 32.792 2.379 1.378 +F0X H2 H2 H H 0 27.635 1.913 -4.373 +F0X H3 H3 H H 0 27.320 1.202 -2.996 +F0X H4 H4 H H 0 26.955 3.997 -3.360 +F0X H5 H5 H H 0 28.330 3.428 -2.849 +F0X H43 H43 H H 0 26.024 2.792 -1.300 +F0X H6 H6 H H 0 26.696 1.490 0.675 +F0X H7 H7 H H 0 26.113 2.878 1.094 +F0X H9 H9 H H 0 28.754 1.381 -0.907 +F0X H10 H10 H H 0 29.518 2.005 0.341 +F0X H11 H11 H H 0 29.626 2.707 -1.075 +F0X H12 H12 H H 0 24.778 4.784 -2.263 +F0X H13 H13 H H 0 21.756 6.798 -3.072 +F0X H14 H14 H H 0 22.930 5.773 -3.335 +F0X H16 H16 H H 0 21.456 9.212 -0.391 +F0X H17 H17 H H 0 21.142 8.576 -1.771 +F0X H18 H18 H H 0 21.853 10.346 -2.925 +F0X H19 H19 H H 0 22.833 10.827 -1.772 +F0X H21 H21 H H 0 23.662 10.167 0.575 +F0X H22 H22 H H 0 23.963 12.084 1.800 +F0X H23 H23 H H 0 25.047 12.938 2.550 +F0X H24 H24 H H 0 25.792 13.860 0.531 +F0X H25 H25 H H 0 24.813 12.917 -0.290 +F0X H27 H27 H H 0 28.405 12.009 3.469 +F0X H28 H28 H H 0 27.283 13.053 3.077 +F0X H30 H30 H H 0 29.631 10.289 2.167 +F0X H31 H31 H H 0 29.703 4.178 1.400 +F0X H32 H32 H H 0 31.693 9.412 0.494 +F0X H33 H33 H H 0 31.480 7.959 -0.122 +F0X H34 H34 H H 0 32.786 8.283 0.734 +F0X H35 H35 H H 0 31.136 8.520 3.960 +F0X H36 H36 H H 0 31.682 9.678 3.070 +F0X H44 H44 H H 0 30.739 6.297 3.096 +F0X H38 H38 H H 0 33.004 6.154 1.805 +F0X H39 H39 H H 0 32.093 5.306 0.830 +F0X H40 H40 H H 0 31.589 3.944 2.859 +F0X H41 H41 H H 0 32.863 4.652 3.478 loop_ _chem_comp_acedrg.comp_id @@ -234,10 +233,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F0X N27 CO SING n 1.87 0.05 1.87 0.05 -F0X N17 CO SING n 1.87 0.05 1.87 0.05 -F0X CO N14 SING n 1.87 0.05 1.87 0.05 -F0X CO N16 SING n 1.87 0.05 1.87 0.05 +F0X N27 CO SINGLE n 1.96 0.05 1.96 0.05 +F0X N17 CO SINGLE n 1.96 0.05 1.96 0.05 +F0X CO N14 SINGLE n 1.96 0.05 1.96 0.05 +F0X CO N16 SINGLE n 1.96 0.05 1.96 0.05 F0X C72 O1 DOUBLE n 1.249 0.0161 1.249 0.0161 F0X O2 C72 SINGLE n 1.249 0.0161 1.249 0.0161 F0X C72 C71 SINGLE n 1.518 0.0135 1.518 0.0135 @@ -348,196 +347,204 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F0X O1 C72 O2 123.930 1.82 -F0X O1 C72 C71 118.035 1.95 -F0X O2 C72 C71 118.035 1.95 -F0X C72 C71 C14 113.560 3.00 -F0X C72 C71 H2 108.600 1.50 -F0X C72 C71 H3 108.600 1.50 -F0X C14 C71 H2 108.907 1.50 -F0X C14 C71 H3 108.907 1.50 -F0X H2 C71 H3 107.539 1.50 -F0X C71 C14 C19 112.683 3.00 -F0X C71 C14 H4 108.901 1.50 -F0X C71 C14 H5 108.901 1.50 -F0X C19 C14 H4 108.813 1.50 -F0X C19 C14 H5 108.813 1.50 -F0X H4 C14 H5 107.711 1.50 -F0X C14 C19 C18 111.549 3.00 -F0X C14 C19 C2 114.479 1.67 -F0X C14 C19 H43 109.515 1.50 -F0X C18 C19 C2 103.889 3.00 -F0X C18 C19 H43 111.033 3.00 -F0X C2 C19 H43 110.439 1.50 -F0X C19 C2 C1 111.605 1.50 -F0X C19 C2 C3 103.889 3.00 -F0X C19 C2 C60 107.876 3.00 -F0X C1 C2 C3 110.864 1.70 -F0X C1 C2 C60 110.533 1.50 -F0X C3 C2 C60 111.549 3.00 -F0X C2 C60 C61 112.827 3.00 -F0X C2 C60 H6 108.553 1.50 -F0X C2 C60 H7 108.553 1.50 -F0X C61 C60 H6 108.667 1.50 -F0X C61 C60 H7 108.667 1.50 -F0X H6 C60 H7 107.489 1.50 -F0X C60 C61 O63 117.000 3.00 -F0X C60 C61 O62 117.000 3.00 -F0X O63 C61 O62 125.999 3.00 -F0X C2 C1 H9 109.463 1.50 -F0X C2 C1 H10 109.463 1.50 -F0X C2 C1 H11 109.463 1.50 -F0X H9 C1 H10 109.332 1.58 -F0X H9 C1 H11 109.332 1.58 -F0X H10 C1 H11 109.332 1.58 -F0X C25 C18 C19 121.986 2.63 -F0X C25 C18 N17 125.472 3.00 -F0X C19 C18 N17 112.542 1.78 -F0X C18 N17 C3 108.742 1.50 -F0X N17 C3 C2 113.814 1.50 -F0X N17 C3 C4 123.534 3.00 -F0X C2 C3 C4 122.652 2.57 -F0X C26 C25 C18 126.280 3.00 -F0X C26 C25 H12 116.999 3.00 -F0X C18 C25 H12 116.721 1.50 -F0X C31 C26 C25 128.506 3.00 -F0X C31 C26 N27 108.743 1.50 -F0X C25 C26 N27 122.751 3.00 -F0X C32 C31 C26 127.313 3.00 -F0X C32 C31 C30 124.054 3.00 -F0X C26 C31 C30 108.632 3.00 -F0X C33 C32 C31 115.773 1.50 -F0X C33 C32 H13 108.334 1.50 -F0X C33 C32 H14 108.334 1.50 -F0X C31 C32 H13 108.892 1.50 -F0X C31 C32 H14 108.892 1.50 -F0X H13 C32 H14 107.858 1.50 -F0X C32 C33 O34 117.724 3.00 -F0X C32 C33 O35 117.716 3.00 -F0X O34 C33 O35 124.544 2.16 -F0X C31 C30 C36 125.352 3.00 -F0X C31 C30 C28 108.632 3.00 -F0X C36 C30 C28 126.016 3.00 -F0X C30 C36 C37 113.932 3.00 -F0X C30 C36 H16 109.001 1.50 -F0X C30 C36 H17 109.001 1.50 -F0X C37 C36 H16 108.631 1.50 -F0X C37 C36 H17 108.631 1.50 -F0X H16 C36 H17 107.419 2.31 -F0X C36 C37 C38 114.716 3.00 -F0X C36 C37 H18 108.790 1.50 -F0X C36 C37 H19 108.790 1.50 -F0X C38 C37 H18 108.586 1.50 -F0X C38 C37 H19 108.586 1.50 -F0X H18 C37 H19 107.505 1.50 -F0X O39 C38 C37 117.968 3.00 -F0X O39 C38 O40 124.063 1.82 -F0X C37 C38 O40 117.968 3.00 -F0X C30 C28 N27 108.743 1.50 -F0X C30 C28 C29 128.506 3.00 -F0X N27 C28 C29 122.751 3.00 -F0X C28 C29 C13 124.237 3.00 -F0X C28 C29 H21 117.882 3.00 -F0X C13 C29 H21 117.882 3.00 -F0X C29 C13 N14 122.751 3.00 -F0X C29 C13 C12 128.506 3.00 -F0X N14 C13 C12 108.743 1.50 -F0X C13 C12 C41 126.016 3.00 -F0X C13 C12 C11 108.632 3.00 -F0X C41 C12 C11 125.352 3.00 -F0X C42 C41 C12 113.932 3.00 -F0X C42 C41 H22 108.631 1.50 -F0X C42 C41 H23 108.631 1.50 -F0X C12 C41 H22 109.001 1.50 -F0X C12 C41 H23 109.001 1.50 -F0X H22 C41 H23 107.419 2.31 -F0X C43 C42 C41 114.716 3.00 -F0X C43 C42 H24 108.586 1.50 -F0X C43 C42 H25 108.586 1.50 -F0X C41 C42 H24 108.790 1.50 -F0X C41 C42 H25 108.790 1.50 -F0X H24 C42 H25 107.505 1.50 -F0X O45 C43 C42 117.968 3.00 -F0X O45 C43 O44 124.063 1.82 -F0X C42 C43 O44 117.968 3.00 -F0X C10 C11 C12 108.632 3.00 -F0X C10 C11 C46 127.313 3.00 -F0X C12 C11 C46 124.054 3.00 -F0X C11 C46 C47 115.773 1.50 -F0X C11 C46 H27 108.892 1.50 -F0X C11 C46 H28 108.892 1.50 -F0X C47 C46 H27 108.334 1.50 -F0X C47 C46 H28 108.334 1.50 -F0X H27 C46 H28 107.858 1.50 -F0X O48 C47 C46 117.724 3.00 -F0X O48 C47 O49 124.544 2.16 -F0X C46 C47 O49 117.716 3.00 -F0X C26 N27 C28 105.249 3.00 -F0X C13 N14 C10 105.249 3.00 -F0X N14 C10 C9 122.751 3.00 -F0X N14 C10 C11 108.743 1.50 -F0X C9 C10 C11 128.506 3.00 -F0X C8 C9 C10 126.159 3.00 -F0X C8 C9 H30 116.964 1.50 -F0X C10 C9 H30 116.878 3.00 -F0X C8 N16 C5 108.742 1.50 -F0X N16 C5 C4 123.425 3.00 -F0X N16 C5 C06 113.183 1.78 -F0X C4 C5 C06 123.392 3.00 -F0X C3 C4 C5 124.283 3.00 -F0X C3 C4 H31 117.859 2.75 -F0X C5 C4 H31 117.859 2.75 -F0X N16 C8 C07 113.178 1.50 -F0X N16 C8 C9 124.805 1.50 -F0X C07 C8 C9 122.016 2.57 -F0X C50 C07 C8 110.864 1.70 -F0X C50 C07 C06 111.605 1.50 -F0X C50 C07 C51 110.533 1.50 -F0X C8 C07 C06 103.889 3.00 -F0X C8 C07 C51 111.549 3.00 -F0X C06 C07 C51 107.876 3.00 -F0X C07 C50 H32 109.463 1.50 -F0X C07 C50 H33 109.463 1.50 -F0X C07 C50 H34 109.463 1.50 -F0X H32 C50 H33 109.332 1.58 -F0X H32 C50 H34 109.332 1.58 -F0X H33 C50 H34 109.332 1.58 -F0X C07 C51 C52 112.827 3.00 -F0X C07 C51 H35 108.553 1.50 -F0X C07 C51 H36 108.553 1.50 -F0X C52 C51 H35 108.667 1.50 -F0X C52 C51 H36 108.667 1.50 -F0X H35 C51 H36 107.489 1.50 -F0X O53 C52 C51 117.000 3.00 -F0X O53 C52 O54 125.999 3.00 -F0X C51 C52 O54 117.000 3.00 -F0X C55 C06 C07 114.479 1.67 -F0X C55 C06 C5 111.549 3.00 -F0X C55 C06 H44 109.515 1.50 -F0X C07 C06 C5 103.889 3.00 -F0X C07 C06 H44 110.439 1.50 -F0X C5 C06 H44 111.033 3.00 -F0X C06 C55 C56 112.683 3.00 -F0X C06 C55 H38 108.813 1.50 -F0X C06 C55 H39 108.813 1.50 -F0X C56 C55 H38 108.901 1.50 -F0X C56 C55 H39 108.901 1.50 -F0X H38 C55 H39 107.711 1.50 -F0X C55 C56 C57 113.560 3.00 -F0X C55 C56 H40 108.907 1.50 -F0X C55 C56 H41 108.907 1.50 -F0X C57 C56 H40 108.600 1.50 -F0X C57 C56 H41 108.600 1.50 -F0X H40 C56 H41 107.539 1.50 -F0X O59 C57 O58 123.930 1.82 -F0X O59 C57 C56 118.035 1.95 -F0X O58 C57 C56 118.035 1.95 -F0X N17 CO N16 90.065 6.121 -F0X N17 CO N27 90.065 6.121 -F0X N17 CO N14 180.0 9.02 -F0X N16 CO N27 180.0 9.02 -F0X N16 CO N14 90.065 6.121 -F0X N27 CO N14 90.065 6.121 +F0X CO N27 C26 127.3755 5.0 +F0X CO N27 C28 127.3755 5.0 +F0X CO N17 C18 125.6290 5.0 +F0X CO N17 C3 125.6290 5.0 +F0X CO N14 C13 127.3755 5.0 +F0X CO N14 C10 127.3755 5.0 +F0X CO N16 C8 125.6290 5.0 +F0X CO N16 C5 125.6290 5.0 +F0X O1 C72 O2 123.930 1.82 +F0X O1 C72 C71 118.035 1.95 +F0X O2 C72 C71 118.035 1.95 +F0X C72 C71 C14 113.560 3.00 +F0X C72 C71 H2 108.600 1.50 +F0X C72 C71 H3 108.600 1.50 +F0X C14 C71 H2 108.907 1.50 +F0X C14 C71 H3 108.907 1.50 +F0X H2 C71 H3 107.539 1.50 +F0X C71 C14 C19 112.683 3.00 +F0X C71 C14 H4 108.901 1.50 +F0X C71 C14 H5 108.901 1.50 +F0X C19 C14 H4 108.813 1.50 +F0X C19 C14 H5 108.813 1.50 +F0X H4 C14 H5 107.711 1.50 +F0X C14 C19 C18 111.549 3.00 +F0X C14 C19 C2 114.479 1.67 +F0X C14 C19 H43 109.515 1.50 +F0X C18 C19 C2 103.889 3.00 +F0X C18 C19 H43 111.033 3.00 +F0X C2 C19 H43 110.439 1.50 +F0X C19 C2 C1 111.605 1.50 +F0X C19 C2 C3 103.889 3.00 +F0X C19 C2 C60 107.876 3.00 +F0X C1 C2 C3 110.864 1.70 +F0X C1 C2 C60 110.533 1.50 +F0X C3 C2 C60 111.549 3.00 +F0X C2 C60 C61 112.827 3.00 +F0X C2 C60 H6 108.553 1.50 +F0X C2 C60 H7 108.553 1.50 +F0X C61 C60 H6 108.667 1.50 +F0X C61 C60 H7 108.667 1.50 +F0X H6 C60 H7 107.489 1.50 +F0X C60 C61 O63 117.000 3.00 +F0X C60 C61 O62 117.000 3.00 +F0X O63 C61 O62 125.999 3.00 +F0X C2 C1 H9 109.463 1.50 +F0X C2 C1 H10 109.463 1.50 +F0X C2 C1 H11 109.463 1.50 +F0X H9 C1 H10 109.332 1.58 +F0X H9 C1 H11 109.332 1.58 +F0X H10 C1 H11 109.332 1.58 +F0X C25 C18 C19 121.986 2.63 +F0X C25 C18 N17 125.472 3.00 +F0X C19 C18 N17 112.542 1.78 +F0X C18 N17 C3 108.742 1.50 +F0X N17 C3 C2 113.814 1.50 +F0X N17 C3 C4 123.534 3.00 +F0X C2 C3 C4 122.652 2.57 +F0X C26 C25 C18 126.280 3.00 +F0X C26 C25 H12 116.999 3.00 +F0X C18 C25 H12 116.721 1.50 +F0X C31 C26 C25 128.506 3.00 +F0X C31 C26 N27 108.743 1.50 +F0X C25 C26 N27 122.751 3.00 +F0X C32 C31 C26 127.313 3.00 +F0X C32 C31 C30 124.054 3.00 +F0X C26 C31 C30 108.632 3.00 +F0X C33 C32 C31 115.773 1.50 +F0X C33 C32 H13 108.334 1.50 +F0X C33 C32 H14 108.334 1.50 +F0X C31 C32 H13 108.892 1.50 +F0X C31 C32 H14 108.892 1.50 +F0X H13 C32 H14 107.858 1.50 +F0X C32 C33 O34 117.724 3.00 +F0X C32 C33 O35 117.716 3.00 +F0X O34 C33 O35 124.544 2.16 +F0X C31 C30 C36 125.352 3.00 +F0X C31 C30 C28 108.632 3.00 +F0X C36 C30 C28 126.016 3.00 +F0X C30 C36 C37 113.932 3.00 +F0X C30 C36 H16 109.001 1.50 +F0X C30 C36 H17 109.001 1.50 +F0X C37 C36 H16 108.631 1.50 +F0X C37 C36 H17 108.631 1.50 +F0X H16 C36 H17 107.419 2.31 +F0X C36 C37 C38 114.716 3.00 +F0X C36 C37 H18 108.790 1.50 +F0X C36 C37 H19 108.790 1.50 +F0X C38 C37 H18 108.586 1.50 +F0X C38 C37 H19 108.586 1.50 +F0X H18 C37 H19 107.505 1.50 +F0X O39 C38 C37 117.968 3.00 +F0X O39 C38 O40 124.063 1.82 +F0X C37 C38 O40 117.968 3.00 +F0X C30 C28 N27 108.743 1.50 +F0X C30 C28 C29 128.506 3.00 +F0X N27 C28 C29 122.751 3.00 +F0X C28 C29 C13 124.237 3.00 +F0X C28 C29 H21 117.882 3.00 +F0X C13 C29 H21 117.882 3.00 +F0X C29 C13 N14 122.751 3.00 +F0X C29 C13 C12 128.506 3.00 +F0X N14 C13 C12 108.743 1.50 +F0X C13 C12 C41 126.016 3.00 +F0X C13 C12 C11 108.632 3.00 +F0X C41 C12 C11 125.352 3.00 +F0X C42 C41 C12 113.932 3.00 +F0X C42 C41 H22 108.631 1.50 +F0X C42 C41 H23 108.631 1.50 +F0X C12 C41 H22 109.001 1.50 +F0X C12 C41 H23 109.001 1.50 +F0X H22 C41 H23 107.419 2.31 +F0X C43 C42 C41 114.716 3.00 +F0X C43 C42 H24 108.586 1.50 +F0X C43 C42 H25 108.586 1.50 +F0X C41 C42 H24 108.790 1.50 +F0X C41 C42 H25 108.790 1.50 +F0X H24 C42 H25 107.505 1.50 +F0X O45 C43 C42 117.968 3.00 +F0X O45 C43 O44 124.063 1.82 +F0X C42 C43 O44 117.968 3.00 +F0X C10 C11 C12 108.632 3.00 +F0X C10 C11 C46 127.313 3.00 +F0X C12 C11 C46 124.054 3.00 +F0X C11 C46 C47 115.773 1.50 +F0X C11 C46 H27 108.892 1.50 +F0X C11 C46 H28 108.892 1.50 +F0X C47 C46 H27 108.334 1.50 +F0X C47 C46 H28 108.334 1.50 +F0X H27 C46 H28 107.858 1.50 +F0X O48 C47 C46 117.724 3.00 +F0X O48 C47 O49 124.544 2.16 +F0X C46 C47 O49 117.716 3.00 +F0X C26 N27 C28 105.249 3.00 +F0X C13 N14 C10 105.249 3.00 +F0X N14 C10 C9 122.751 3.00 +F0X N14 C10 C11 108.743 1.50 +F0X C9 C10 C11 128.506 3.00 +F0X C8 C9 C10 126.159 3.00 +F0X C8 C9 H30 116.964 1.50 +F0X C10 C9 H30 116.878 3.00 +F0X C8 N16 C5 108.742 1.50 +F0X N16 C5 C4 123.425 3.00 +F0X N16 C5 C06 113.183 1.78 +F0X C4 C5 C06 123.392 3.00 +F0X C3 C4 C5 124.283 3.00 +F0X C3 C4 H31 117.859 2.75 +F0X C5 C4 H31 117.859 2.75 +F0X N16 C8 C07 113.178 1.50 +F0X N16 C8 C9 124.805 1.50 +F0X C07 C8 C9 122.016 2.57 +F0X C50 C07 C8 110.864 1.70 +F0X C50 C07 C06 111.605 1.50 +F0X C50 C07 C51 110.533 1.50 +F0X C8 C07 C06 103.889 3.00 +F0X C8 C07 C51 111.549 3.00 +F0X C06 C07 C51 107.876 3.00 +F0X C07 C50 H32 109.463 1.50 +F0X C07 C50 H33 109.463 1.50 +F0X C07 C50 H34 109.463 1.50 +F0X H32 C50 H33 109.332 1.58 +F0X H32 C50 H34 109.332 1.58 +F0X H33 C50 H34 109.332 1.58 +F0X C07 C51 C52 112.827 3.00 +F0X C07 C51 H35 108.553 1.50 +F0X C07 C51 H36 108.553 1.50 +F0X C52 C51 H35 108.667 1.50 +F0X C52 C51 H36 108.667 1.50 +F0X H35 C51 H36 107.489 1.50 +F0X O53 C52 C51 117.000 3.00 +F0X O53 C52 O54 125.999 3.00 +F0X C51 C52 O54 117.000 3.00 +F0X C55 C06 C07 114.479 1.67 +F0X C55 C06 C5 111.549 3.00 +F0X C55 C06 H44 109.515 1.50 +F0X C07 C06 C5 103.889 3.00 +F0X C07 C06 H44 110.439 1.50 +F0X C5 C06 H44 111.033 3.00 +F0X C06 C55 C56 112.683 3.00 +F0X C06 C55 H38 108.813 1.50 +F0X C06 C55 H39 108.813 1.50 +F0X C56 C55 H38 108.901 1.50 +F0X C56 C55 H39 108.901 1.50 +F0X H38 C55 H39 107.711 1.50 +F0X C55 C56 C57 113.560 3.00 +F0X C55 C56 H40 108.907 1.50 +F0X C55 C56 H41 108.907 1.50 +F0X C57 C56 H40 108.600 1.50 +F0X C57 C56 H41 108.600 1.50 +F0X H40 C56 H41 107.539 1.50 +F0X O59 C57 O58 123.930 1.82 +F0X O59 C57 C56 118.035 1.95 +F0X O58 C57 C56 118.035 1.95 +F0X N17 CO N16 89.12 6.27 +F0X N17 CO N14 165.51 10.31 +F0X N17 CO N27 89.12 6.27 +F0X N16 CO N14 89.12 6.27 +F0X N16 CO N27 165.51 10.31 +F0X N14 CO N27 89.12 6.27 loop_ _chem_comp_tor.comp_id @@ -549,70 +556,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F0X sp2_sp2_15 C19 C18 N17 C3 0.000 5.0 1 -F0X sp2_sp2_37 C19 C18 C25 C26 180.000 5.0 2 -F0X sp2_sp2_40 N17 C18 C25 H12 180.000 5.0 2 -F0X sp2_sp2_17 C2 C3 N17 C18 0.000 5.0 1 -F0X sp2_sp2_51 C2 C3 C4 C5 180.000 5.0 2 -F0X sp2_sp2_54 N17 C3 C4 H31 180.000 5.0 2 -F0X sp2_sp2_33 C18 C25 C26 C31 180.000 5.0 2 -F0X sp2_sp2_36 H12 C25 C26 N27 180.000 5.0 2 -F0X const_19 N27 C26 C31 C30 0.000 0.0 1 -F0X const_22 C25 C26 C31 C32 0.000 0.0 1 -F0X const_41 C31 C26 N27 C28 0.000 0.0 1 -F0X sp2_sp3_38 C26 C31 C32 C33 -90.000 20.0 6 -F0X const_23 C28 C30 C31 C26 0.000 0.0 1 -F0X const_26 C36 C30 C31 C32 0.000 0.0 1 -F0X sp2_sp3_32 O34 C33 C32 C31 120.000 20.0 6 -F0X sp2_sp3_26 O1 C72 C71 C14 120.000 20.0 6 -F0X sp2_sp3_44 C31 C30 C36 C37 -90.000 20.0 6 -F0X const_27 N27 C28 C30 C31 0.000 0.0 1 -F0X const_30 C29 C28 C30 C36 0.000 0.0 1 -F0X sp3_sp3_28 C30 C36 C37 C38 180.000 10.0 3 -F0X sp2_sp3_50 O39 C38 C37 C36 120.000 20.0 6 -F0X sp2_sp2_43 C30 C28 C29 C13 180.000 5.0 2 -F0X sp2_sp2_46 N27 C28 C29 H21 180.000 5.0 2 -F0X const_31 C30 C28 N27 C26 0.000 0.0 1 -F0X sp2_sp2_47 C12 C13 C29 C28 180.000 5.0 2 -F0X sp2_sp2_50 N14 C13 C29 H21 180.000 5.0 2 -F0X const_55 C11 C12 C13 N14 0.000 0.0 1 -F0X const_58 C41 C12 C13 C29 0.000 0.0 1 -F0X const_sp2_sp2_3 C12 C13 N14 C10 0.000 0.0 1 -F0X sp2_sp3_68 C13 C12 C41 C42 -90.000 20.0 6 -F0X const_11 C10 C11 C12 C13 0.000 0.0 1 -F0X const_14 C46 C11 C12 C41 0.000 0.0 1 -F0X sp3_sp3_73 C12 C41 C42 C43 180.000 10.0 3 -F0X sp2_sp3_56 O45 C43 C42 C41 120.000 20.0 6 -F0X sp2_sp3_80 C10 C11 C46 C47 -90.000 20.0 6 -F0X const_sp2_sp2_7 N14 C10 C11 C12 0.000 0.0 1 -F0X const_10 C9 C10 C11 C46 0.000 0.0 1 -F0X sp2_sp3_86 O48 C47 C46 C11 120.000 20.0 6 -F0X sp3_sp3_10 C19 C14 C71 C72 180.000 10.0 3 -F0X const_sp2_sp2_5 C11 C10 N14 C13 0.000 0.0 1 -F0X sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 -F0X sp2_sp2_68 N14 C10 C9 H30 180.000 5.0 2 -F0X sp2_sp2_61 C07 C8 C9 C10 180.000 5.0 2 -F0X sp2_sp2_64 N16 C8 C9 H30 180.000 5.0 2 -F0X sp2_sp2_59 C06 C5 N16 C8 0.000 5.0 1 -F0X sp2_sp2_1 C07 C8 N16 C5 0.000 5.0 1 -F0X sp2_sp2_69 C3 C4 C5 C06 180.000 5.0 2 -F0X sp2_sp2_72 H31 C4 C5 N16 180.000 5.0 2 -F0X sp2_sp3_11 C4 C5 C06 C55 -60.000 20.0 6 -F0X sp2_sp3_5 C9 C8 C07 C50 -60.000 20.0 6 -F0X sp3_sp3_19 C71 C14 C19 C18 180.000 10.0 3 -F0X sp3_sp3_70 C51 C07 C50 H32 -60.000 10.0 3 -F0X sp3_sp3_100 C50 C07 C51 C52 180.000 10.0 3 -F0X sp3_sp3_5 C55 C06 C07 C50 60.000 10.0 3 -F0X sp2_sp3_92 O53 C52 C51 C07 120.000 20.0 6 -F0X sp3_sp3_82 C07 C06 C55 C56 180.000 10.0 3 -F0X sp3_sp3_91 C06 C55 C56 C57 180.000 10.0 3 -F0X sp2_sp3_74 O59 C57 C56 C55 120.000 20.0 6 -F0X sp2_sp3_17 C25 C18 C19 C14 -60.000 20.0 6 -F0X sp3_sp3_41 C14 C19 C2 C1 180.000 10.0 3 -F0X sp3_sp3_48 H9 C1 C2 C60 60.000 10.0 3 -F0X sp2_sp3_23 C4 C3 C2 C1 -60.000 20.0 6 -F0X sp3_sp3_58 C1 C2 C60 C61 60.000 10.0 3 -F0X sp2_sp3_62 O63 C61 C60 C2 120.000 20.0 6 +F0X sp2_sp2_1 C25 C18 N17 C3 180.000 5.0 1 +F0X sp2_sp2_2 C19 C18 C25 C26 180.000 5.0 2 +F0X sp2_sp2_3 C4 C3 N17 C18 180.000 5.0 1 +F0X sp2_sp2_4 N17 C3 C4 C5 0.000 5.0 2 +F0X sp2_sp2_5 C18 C25 C26 C31 180.000 5.0 2 +F0X const_0 C25 C26 C31 C32 0.000 0.0 1 +F0X const_1 C25 C26 N27 C28 180.000 0.0 1 +F0X sp2_sp3_1 C26 C31 C32 C33 -90.000 20.0 6 +F0X const_2 C36 C30 C31 C32 0.000 0.0 1 +F0X sp2_sp3_2 O34 C33 C32 C31 120.000 20.0 6 +F0X sp2_sp3_3 O1 C72 C71 C14 120.000 20.0 6 +F0X sp2_sp3_4 C31 C30 C36 C37 -90.000 20.0 6 +F0X const_3 C29 C28 C30 C36 0.000 0.0 1 +F0X sp3_sp3_1 C30 C36 C37 C38 180.000 10.0 3 +F0X sp2_sp3_5 O39 C38 C37 C36 120.000 20.0 6 +F0X sp2_sp2_6 C30 C28 C29 C13 180.000 5.0 2 +F0X const_4 C29 C28 N27 C26 180.000 0.0 1 +F0X sp2_sp2_7 N14 C13 C29 C28 0.000 5.0 2 +F0X const_5 C41 C12 C13 C29 0.000 0.0 1 +F0X const_6 C29 C13 N14 C10 180.000 0.0 1 +F0X sp2_sp3_6 C13 C12 C41 C42 -90.000 20.0 6 +F0X const_7 C46 C11 C12 C41 0.000 0.0 1 +F0X sp3_sp3_2 C12 C41 C42 C43 180.000 10.0 3 +F0X sp2_sp3_7 O45 C43 C42 C41 120.000 20.0 6 +F0X sp2_sp3_8 C10 C11 C46 C47 -90.000 20.0 6 +F0X const_8 C9 C10 C11 C46 0.000 0.0 1 +F0X sp2_sp3_9 O48 C47 C46 C11 120.000 20.0 6 +F0X sp3_sp3_3 C19 C14 C71 C72 180.000 10.0 3 +F0X const_9 C9 C10 N14 C13 180.000 0.0 1 +F0X sp2_sp2_8 N14 C10 C9 C8 0.000 5.0 2 +F0X sp2_sp2_9 N16 C8 C9 C10 0.000 5.0 2 +F0X sp2_sp2_10 C4 C5 N16 C8 180.000 5.0 1 +F0X sp2_sp2_11 C9 C8 N16 C5 180.000 5.0 1 +F0X sp2_sp2_12 C3 C4 C5 N16 0.000 5.0 2 +F0X sp2_sp3_10 C4 C5 C06 C55 -60.000 20.0 6 +F0X sp2_sp3_11 C9 C8 C07 C50 -60.000 20.0 6 +F0X sp3_sp3_4 C71 C14 C19 C18 180.000 10.0 3 +F0X sp3_sp3_5 C51 C07 C50 H32 -60.000 10.0 3 +F0X sp3_sp3_6 C50 C07 C51 C52 180.000 10.0 3 +F0X sp3_sp3_7 C55 C06 C07 C50 60.000 10.0 3 +F0X sp2_sp3_12 O53 C52 C51 C07 120.000 20.0 6 +F0X sp3_sp3_8 C07 C06 C55 C56 180.000 10.0 3 +F0X sp3_sp3_9 C06 C55 C56 C57 180.000 10.0 3 +F0X sp2_sp3_13 O59 C57 C56 C55 120.000 20.0 6 +F0X sp2_sp3_14 C25 C18 C19 C14 -60.000 20.0 6 +F0X sp3_sp3_10 C14 C19 C2 C1 180.000 10.0 3 +F0X sp3_sp3_11 H9 C1 C2 C60 60.000 10.0 3 +F0X sp2_sp3_15 C4 C3 C2 C1 -60.000 20.0 6 +F0X sp3_sp3_12 C1 C2 C60 C61 60.000 10.0 3 +F0X sp2_sp3_16 O63 C61 C60 C2 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -632,6 +625,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +F0X plan-19 CO 0.060 +F0X plan-19 N27 0.060 +F0X plan-19 C26 0.060 +F0X plan-19 C28 0.060 +F0X plan-20 CO 0.060 +F0X plan-20 N17 0.060 +F0X plan-20 C18 0.060 +F0X plan-20 C3 0.060 +F0X plan-21 CO 0.060 +F0X plan-21 N14 0.060 +F0X plan-21 C13 0.060 +F0X plan-21 C10 0.060 +F0X plan-22 CO 0.060 +F0X plan-22 N16 0.060 +F0X plan-22 C8 0.060 +F0X plan-22 C5 0.060 F0X plan-1 C25 0.020 F0X plan-1 C26 0.020 F0X plan-1 C28 0.020 @@ -746,14 +755,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F0X acedrg 289 "dictionary generator" -F0X acedrg_database 12 "data source" -F0X rdkit 2019.09.1 "Chemoinformatics tool" -F0X servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F0X servalcat 0.4.62 'optimization tool' +F0X acedrg 311 'dictionary generator' +F0X 'acedrg_database' 12 'data source' +F0X rdkit 2019.09.1 'Chemoinformatics tool' +F0X servalcat 0.4.93 'optimization tool' +F0X metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F3I.cif b/f/F3I.cif index 7877166388..baea4edfd6 100644 --- a/f/F3I.cif +++ b/f/F3I.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level F3I F3I "(mi2-acetato-O, O')-hexaaquo-dirhodium (II)" NON-POLYMER 20 10 . data_comp_F3I - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,28 +20,28 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F3I RH3 RH3 RH RH 4.00 29.027 -12.554 18.130 -F3I RH4 RH4 RH RH 4.00 29.528 -15.519 17.664 -F3I O9 O9 O O -1 28.262 -13.283 16.091 -F3I O12 O12 O OC -1 27.160 -13.455 19.186 -F3I O14 O14 O O -1 30.858 -11.638 17.098 -F3I O15 O15 O O -1 30.775 -14.287 18.784 -F3I O13 O13 O O -1 28.307 -16.790 16.558 -F3I O11 O11 O OC -1 28.135 -15.507 19.210 -F3I O10 O10 O O -1 29.780 -11.767 20.152 -F3I O16 O16 O O -1 30.916 -15.507 16.114 -F3I C1 C1 C CH1 0 26.973 -14.806 18.808 -F3I C2 C2 C CH3 0 25.746 -15.382 19.367 -F3I H10 H10 H H 0 27.397 -13.260 16.082 -F3I H1 H1 H H 0 30.608 -11.221 16.382 -F3I H3 H3 H H 0 30.542 -14.322 19.617 -F3I H2 H2 H H 0 27.719 -16.322 16.127 -F3I H9 H9 H H 0 29.105 -11.519 20.635 -F3I H4 H4 H H 0 30.568 -15.127 15.418 -F3I H5 H5 H H 0 26.909 -14.847 17.838 -F3I H6 H6 H H 0 24.981 -14.867 19.063 -F3I H7 H7 H H 0 25.791 -15.356 20.337 -F3I H8 H8 H H 0 25.658 -16.302 19.070 +F3I RH3 RH3 RH RH 4.00 28.657 -12.212 18.070 +F3I RH4 RH4 RH RH 4.00 29.496 -15.345 17.855 +F3I O9 O9 O O -1 28.139 -12.210 15.837 +F3I O12 O12 O OC -1 26.746 -13.551 18.488 +F3I O14 O14 O O -1 30.498 -10.923 17.641 +F3I O15 O15 O O -1 30.188 -15.568 19.820 +F3I O13 O13 O O -1 28.828 -15.159 15.885 +F3I O11 O11 O OC -1 27.516 -15.694 18.477 +F3I O10 O10 O O -1 29.178 -12.156 20.323 +F3I O16 O16 O O -1 31.456 -14.992 17.223 +F3I C1 C1 C CH1 0 27.043 -14.658 19.318 +F3I C2 C2 C CH3 0 25.893 -15.076 20.125 +F3I H10 H10 H H 0 27.279 -12.199 15.740 +F3I H1 H1 H H 0 30.253 -10.188 17.255 +F3I H3 H3 H H 0 29.674 -16.119 20.247 +F3I H2 H2 H H 0 27.970 -15.035 15.882 +F3I H9 H9 H H 0 28.456 -12.258 20.789 +F3I H4 H4 H H 0 31.459 -14.359 16.632 +F3I H5 H5 H H 0 27.758 -14.405 19.926 +F3I H6 H6 H H 0 25.161 -15.327 19.538 +F3I H7 H7 H H 0 25.615 -14.341 20.696 +F3I H8 H8 H H 0 26.144 -15.837 20.674 loop_ _chem_comp_acedrg.comp_id @@ -79,14 +78,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F3I O9 RH3 SING n 2.29 0.16 2.29 0.16 -F3I RH3 O12 SING n 2.29 0.16 2.29 0.16 -F3I RH3 O14 SING n 2.29 0.16 2.29 0.16 -F3I RH3 O10 SING n 2.29 0.16 2.29 0.16 -F3I O15 RH4 SING n 2.08 0.05 2.08 0.05 -F3I RH4 O13 SING n 2.08 0.05 2.08 0.05 -F3I RH4 O11 SING n 2.08 0.05 2.08 0.05 -F3I RH4 O16 SING n 2.08 0.05 2.08 0.05 +F3I O9 RH3 SINGLE n 2.29 0.16 2.29 0.16 +F3I RH3 O12 SINGLE n 2.29 0.16 2.29 0.16 +F3I RH3 O14 SINGLE n 2.29 0.16 2.29 0.16 +F3I RH3 O10 SINGLE n 2.29 0.16 2.29 0.16 +F3I O15 RH4 SINGLE n 2.09 0.08 2.09 0.08 +F3I RH4 O13 SINGLE n 2.09 0.08 2.09 0.08 +F3I RH4 O11 SINGLE n 2.09 0.08 2.09 0.08 +F3I RH4 O16 SINGLE n 2.09 0.08 2.09 0.08 F3I O12 C1 SINGLE n 1.416 0.0200 1.416 0.0200 F3I O11 C1 SINGLE n 1.416 0.0200 1.416 0.0200 F3I C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 @@ -151,7 +150,7 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F3I sp3_sp3_4 O12 C1 C2 H6 60.000 10.0 3 +F3I sp3_sp3_1 O12 C1 C2 H6 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -168,14 +167,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F3I acedrg 290 "dictionary generator" -F3I acedrg_database 12 "data source" -F3I rdkit 2019.09.1 "Chemoinformatics tool" -F3I servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F3I servalcat 0.4.62 'optimization tool' +F3I acedrg 311 'dictionary generator' +F3I 'acedrg_database' 12 'data source' +F3I rdkit 2019.09.1 'Chemoinformatics tool' +F3I servalcat 0.4.93 'optimization tool' +F3I metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F3K.cif b/f/F3K.cif index 3bfac4968b..e98a0246a7 100644 --- a/f/F3K.cif +++ b/f/F3K.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level F3K F3K "Ruthenium (bis-(tetraazaphenanthrene)) (11-bromo-dipyridophenazine)" NON-POLYMER 72 51 . data_comp_F3K - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F3K RU1 RU1 RU RU 0.00 21.531 6.308 12.028 -F3K C22 C22 C CR66 0 25.499 5.807 13.144 -F3K C17 C17 C CR16 0 20.834 2.856 14.638 -F3K C18 C18 C CR16 0 19.536 3.079 15.008 -F3K C19 C19 C CR16 0 24.088 4.705 11.133 -F3K C20 C20 C CR16 0 25.434 4.392 11.339 -F3K C21 C21 C CR66 0 24.123 6.126 12.933 -F3K C24 C24 C CR16 0 25.606 7.288 15.052 -F3K C11 C11 C CR16 0 17.714 8.466 12.032 -F3K C10 C10 C CR16 0 16.979 7.675 12.874 -F3K C12 C12 C CR16 0 19.036 8.102 11.749 -F3K C13 C13 C CR66 0 18.915 6.243 13.079 -F3K C25 C25 C CR66 0 24.232 7.641 14.884 -F3K C26 C26 C CR16 0 22.377 8.821 15.539 -F3K C28 C28 C CR66 0 23.478 7.061 13.819 -F3K C29 C29 C CR16 0 20.416 4.048 10.151 -F3K C01 C01 C CR6 0 12.925 4.536 16.672 -F3K C02 C02 C CR16 0 13.541 3.393 17.212 -F3K C03 C03 C CR16 0 14.838 3.105 16.886 -F3K C04 C04 C CR16 0 13.578 5.384 15.825 -F3K C05 C05 C CR66 0 14.922 5.111 15.470 -F3K C06 C06 C CR66 0 15.565 3.955 16.007 -F3K C07 C07 C CR66 0 16.834 5.647 14.330 -F3K C08 C08 C CR66 0 17.476 4.491 14.867 -F3K C09 C09 C CR66 0 17.568 6.530 13.425 -F3K C14 C14 C CR66 0 19.572 5.062 13.628 -F3K C15 C15 C CR66 0 18.864 4.201 14.507 -F3K C16 C16 C CR16 0 21.451 3.762 13.765 -F3K C23 C23 C CR16 0 26.208 6.415 14.224 -F3K C27 C27 C CR16 0 21.639 8.253 14.497 -F3K C30 C30 C CR16 0 20.043 3.639 8.867 -F3K C31 C31 C CR66 0 20.767 5.639 8.008 -F3K C32 C32 C CR66 0 21.147 6.057 9.319 -F3K C33 C33 C CR16 0 20.972 6.516 6.899 -F3K C34 C34 C CR16 0 21.518 7.734 7.064 -F3K C35 C35 C CR66 0 21.916 8.199 8.355 -F3K C36 C36 C CR66 0 21.732 7.361 9.496 -F3K C37 C37 C CR16 0 22.817 9.820 9.705 -F3K C38 C38 C CR16 0 22.638 9.000 10.822 -F3K N01 N01 N NRD6 0 15.574 5.949 14.630 -F3K N02 N02 N NRD6 0 16.847 3.661 15.693 -F3K N03 N03 N NRD6 0 19.635 7.030 12.246 -F3K N04 N04 N NRD6 0 20.856 4.835 13.266 -F3K N05 N05 N NRD6 0 23.435 5.556 11.912 -F3K N06 N06 N NRD6 0 26.135 4.921 12.315 -F3K N07 N07 N NRD6 0 23.641 8.533 15.740 -F3K N08 N08 N NRD6 0 22.172 7.387 13.647 -F3K N09 N09 N NRD6 0 20.959 5.235 10.382 -F3K N10 N10 N NRD6 0 20.208 4.403 7.814 -F3K N11 N11 N NRD6 0 22.105 7.789 10.729 -F3K N12 N12 N NRD6 0 22.470 9.444 8.497 -F3K BR1 BR1 BR BR 0 11.123 4.905 17.145 -F3K H171 H171 H H 0 21.307 2.109 14.962 -F3K H181 H181 H H 0 19.105 2.481 15.594 -F3K H191 H191 H H 0 23.625 4.294 10.411 -F3K H201 H201 H H 0 25.859 3.775 10.753 -F3K H241 H241 H H 0 26.099 7.674 15.756 -F3K H111 H111 H H 0 17.340 9.240 11.650 -F3K H101 H101 H H 0 16.088 7.904 13.076 -F3K H121 H121 H H 0 19.533 8.653 11.169 -F3K H261 H261 H H 0 21.950 9.438 16.123 -F3K H291 H291 H H 0 20.275 3.456 10.882 -F3K H021 H021 H H 0 13.065 2.827 17.793 -F3K H031 H031 H H 0 15.257 2.338 17.246 -F3K H041 H041 H H 0 13.140 6.146 15.476 -F3K H161 H161 H H 0 22.344 3.600 13.516 -F3K H231 H231 H H 0 27.116 6.200 14.359 -F3K H271 H271 H H 0 20.725 8.495 14.394 -F3K H301 H301 H H 0 19.657 2.777 8.752 -F3K H331 H331 H H 0 20.718 6.235 6.035 -F3K H341 H341 H H 0 21.641 8.292 6.314 -F3K H371 H371 H H 0 23.203 10.681 9.823 -F3K H381 H381 H H 0 22.906 9.319 11.677 +F3K RU1 RU1 RU RU 0.00 21.497 6.349 12.059 +F3K C22 C22 C CR66 0 25.488 5.759 13.140 +F3K C17 C17 C CR16 0 20.857 2.913 14.680 +F3K C18 C18 C CR16 0 19.551 3.113 15.041 +F3K C19 C19 C CR16 0 24.006 4.705 11.147 +F3K C20 C20 C CR16 0 25.345 4.345 11.337 +F3K C21 C21 C CR66 0 24.128 6.124 12.945 +F3K C24 C24 C CR16 0 25.655 7.244 15.042 +F3K C11 C11 C CR16 0 17.689 8.495 12.082 +F3K C10 C10 C CR16 0 16.955 7.691 12.911 +F3K C12 C12 C CR16 0 19.020 8.149 11.810 +F3K C13 C13 C CR66 0 18.900 6.281 13.130 +F3K C25 C25 C CR66 0 24.291 7.639 14.882 +F3K C26 C26 C CR16 0 22.465 8.870 15.530 +F3K C28 C28 C CR66 0 23.521 7.076 13.828 +F3K C29 C29 C CR16 0 20.330 4.105 10.213 +F3K C01 C01 C CR6 0 12.901 4.472 16.652 +F3K C02 C02 C CR16 0 13.527 3.333 17.190 +F3K C03 C03 C CR16 0 14.832 3.065 16.875 +F3K C04 C04 C CR16 0 13.552 5.334 15.817 +F3K C05 C05 C CR66 0 14.902 5.081 15.473 +F3K C06 C06 C CR66 0 15.556 3.931 16.009 +F3K C07 C07 C CR66 0 16.818 5.650 14.355 +F3K C08 C08 C CR66 0 17.471 4.499 14.891 +F3K C09 C09 C CR66 0 17.549 6.549 13.462 +F3K C14 C14 C CR66 0 19.568 5.103 13.678 +F3K C15 C15 C CR66 0 18.866 4.228 14.543 +F3K C16 C16 C CR16 0 21.468 3.833 13.819 +F3K C23 C23 C CR16 0 26.225 6.349 14.212 +F3K C27 C27 C CR16 0 21.709 8.314 14.492 +F3K C30 C30 C CR16 0 19.999 3.647 8.933 +F3K C31 C31 C CR66 0 20.774 5.603 8.014 +F3K C32 C32 C CR66 0 21.110 6.066 9.316 +F3K C33 C33 C CR16 0 21.032 6.440 6.884 +F3K C34 C34 C CR16 0 21.586 7.658 7.030 +F3K C35 C35 C CR66 0 21.939 8.162 8.320 +F3K C36 C36 C CR66 0 21.700 7.363 9.470 +F3K C37 C37 C CR16 0 22.803 9.808 9.668 +F3K C38 C38 C CR16 0 22.567 9.019 10.799 +F3K N01 N01 N NRD6 0 15.551 5.934 14.645 +F3K N02 N02 N NRD6 0 16.844 3.655 15.706 +F3K N03 N03 N NRD6 1 19.622 7.079 12.309 +F3K N04 N04 N NRD6 1 20.858 4.900 13.324 +F3K N05 N05 N NRD6 1 23.402 5.581 11.937 +F3K N06 N06 N NRD6 0 26.079 4.850 12.303 +F3K N07 N07 N NRD6 0 23.723 8.551 15.733 +F3K N08 N08 N NRD6 1 22.225 7.430 13.650 +F3K N09 N09 N NRD6 1 20.877 5.296 10.407 +F3K N10 N10 N NRD6 0 20.209 4.365 7.853 +F3K N11 N11 N NRD6 1 22.023 7.813 10.707 +F3K N12 N12 N NRD6 0 22.503 9.404 8.454 +F3K BR1 BR1 BR BR 0 11.090 4.814 17.109 +F3K H171 H171 H H 0 21.337 2.171 15.003 +F3K H181 H181 H H 0 19.125 2.504 15.620 +F3K H191 H191 H H 0 23.517 4.312 10.433 +F3K H201 H201 H H 0 25.740 3.712 10.747 +F3K H241 H241 H H 0 26.165 7.618 15.741 +F3K H111 H111 H H 0 17.311 9.267 11.700 +F3K H101 H101 H H 0 16.059 7.909 13.104 +F3K H121 H121 H H 0 19.516 8.708 11.240 +F3K H261 H261 H H 0 22.054 9.501 16.111 +F3K H291 H291 H H 0 20.158 3.547 10.964 +F3K H021 H021 H H 0 13.054 2.758 17.763 +F3K H031 H031 H H 0 15.257 2.301 17.234 +F3K H041 H041 H H 0 13.107 6.093 15.468 +F3K H161 H161 H H 0 22.365 3.686 13.577 +F3K H231 H231 H H 0 27.127 6.107 14.341 +F3K H271 H271 H H 0 20.801 8.578 14.387 +F3K H301 H301 H H 0 19.608 2.785 8.839 +F3K H331 H331 H H 0 20.809 6.132 6.021 +F3K H341 H341 H H 0 21.745 8.189 6.267 +F3K H371 H371 H H 0 23.195 10.667 9.780 +F3K H381 H381 H H 0 22.802 9.356 11.657 loop_ _chem_comp_acedrg.comp_id @@ -182,12 +181,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F3K N09 RU1 SING n 2.07 0.06 2.07 0.06 -F3K N11 RU1 SING n 2.07 0.06 2.07 0.06 -F3K N05 RU1 SING n 2.07 0.06 2.07 0.06 -F3K RU1 N03 SING n 2.07 0.06 2.07 0.06 -F3K RU1 N04 SING n 2.07 0.06 2.07 0.06 -F3K RU1 N08 SING n 2.07 0.06 2.07 0.06 +F3K N09 RU1 SINGLE n 2.07 0.06 2.07 0.06 +F3K N11 RU1 SINGLE n 2.07 0.06 2.07 0.06 +F3K N05 RU1 SINGLE n 2.07 0.06 2.07 0.06 +F3K RU1 N03 SINGLE n 2.07 0.06 2.07 0.06 +F3K RU1 N04 SINGLE n 2.07 0.06 2.07 0.06 +F3K RU1 N08 SINGLE n 2.07 0.06 2.07 0.06 F3K C33 C34 DOUBLE y 1.343 0.0100 1.343 0.0100 F3K C31 C33 SINGLE y 1.427 0.0100 1.427 0.0100 F3K C34 C35 SINGLE y 1.427 0.0100 1.427 0.0100 @@ -276,147 +275,159 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F3K N06 C22 C21 120.215 1.50 -F3K N06 C22 C23 120.160 1.50 -F3K C21 C22 C23 119.625 1.50 -F3K C16 C17 C18 118.678 1.50 -F3K C16 C17 H171 120.472 1.50 -F3K C18 C17 H171 120.850 1.50 -F3K C17 C18 C15 119.240 1.50 -F3K C17 C18 H181 120.391 1.50 -F3K C15 C18 H181 120.369 1.50 -F3K C20 C19 N05 122.153 1.50 -F3K C20 C19 H191 118.996 2.52 -F3K N05 C19 H191 118.851 3.00 -F3K C19 C20 N06 122.209 1.50 -F3K C19 C20 H201 119.032 2.52 -F3K N06 C20 H201 118.759 1.50 -F3K N05 C21 C22 120.215 1.50 -F3K N05 C21 C28 119.908 1.50 -F3K C22 C21 C28 119.877 1.50 -F3K C23 C24 C25 120.498 1.50 -F3K C23 C24 H241 119.806 1.50 -F3K C25 C24 H241 119.696 1.50 -F3K C12 C11 C10 118.678 1.50 -F3K C12 C11 H111 120.472 1.50 -F3K C10 C11 H111 120.850 1.50 -F3K C11 C10 C09 119.240 1.50 -F3K C11 C10 H101 120.391 1.50 -F3K C09 C10 H101 120.369 1.50 -F3K C11 C12 N03 124.071 1.50 -F3K C11 C12 H121 118.169 1.50 -F3K N03 C12 H121 117.760 1.50 -F3K N03 C13 C09 122.586 1.50 -F3K N03 C13 C14 117.460 1.50 -F3K C09 C13 C14 119.954 1.50 -F3K C28 C25 C24 119.625 1.50 -F3K C28 C25 N07 120.215 1.50 -F3K C24 C25 N07 120.160 1.50 -F3K C27 C26 N07 122.209 1.50 -F3K C27 C26 H261 119.032 2.52 -F3K N07 C26 H261 118.759 1.50 -F3K C21 C28 N08 119.908 1.50 -F3K C21 C28 C25 119.877 1.50 -F3K N08 C28 C25 120.215 1.50 -F3K C30 C29 N09 122.153 1.50 -F3K C30 C29 H291 118.996 2.52 -F3K N09 C29 H291 118.851 3.00 -F3K C04 C01 C02 122.280 1.50 -F3K C04 C01 BR1 119.188 1.50 -F3K C02 C01 BR1 118.532 1.50 -F3K C01 C02 C03 119.527 1.50 -F3K C01 C02 H021 120.403 1.50 -F3K C03 C02 H021 120.073 1.50 -F3K C06 C03 C02 120.204 1.50 -F3K C06 C03 H031 119.689 1.53 -F3K C02 C03 H031 120.107 2.25 -F3K C05 C04 C01 119.637 1.50 -F3K C05 C04 H041 119.963 1.50 -F3K C01 C04 H041 120.400 1.50 -F3K N01 C05 C04 119.246 1.50 -F3K N01 C05 C06 121.394 1.50 -F3K C04 C05 C06 119.361 1.50 -F3K C05 C06 N02 121.394 1.50 -F3K C05 C06 C03 118.988 1.50 -F3K N02 C06 C03 119.619 1.50 -F3K C09 C07 N01 118.567 1.50 -F3K C09 C07 C08 119.623 1.50 -F3K N01 C07 C08 121.811 1.50 -F3K C07 C08 C15 119.623 1.50 -F3K C07 C08 N02 121.811 1.50 -F3K C15 C08 N02 118.567 1.50 -F3K C10 C09 C13 118.239 1.50 -F3K C10 C09 C07 121.337 1.50 -F3K C13 C09 C07 120.424 1.50 -F3K C13 C14 N04 117.460 1.50 -F3K C13 C14 C15 119.954 1.50 -F3K N04 C14 C15 122.586 1.50 -F3K C14 C15 C18 118.239 1.50 -F3K C14 C15 C08 120.424 1.50 -F3K C18 C15 C08 121.337 1.50 -F3K N04 C16 C17 124.071 1.50 -F3K N04 C16 H161 117.760 1.50 -F3K C17 C16 H161 118.169 1.50 -F3K C22 C23 C24 120.498 1.50 -F3K C22 C23 H231 119.696 1.50 -F3K C24 C23 H231 119.806 1.50 -F3K N08 C27 C26 122.153 1.50 -F3K N08 C27 H271 118.851 3.00 -F3K C26 C27 H271 118.996 2.52 -F3K N10 C30 C29 122.209 1.50 -F3K N10 C30 H301 118.759 1.50 -F3K C29 C30 H301 119.032 2.52 -F3K C33 C31 N10 120.160 1.50 -F3K C33 C31 C32 119.625 1.50 -F3K N10 C31 C32 120.215 1.50 -F3K C31 C32 C36 119.877 1.50 -F3K C31 C32 N09 120.215 1.50 -F3K C36 C32 N09 119.908 1.50 -F3K C34 C33 C31 120.498 1.50 -F3K C34 C33 H331 119.806 1.50 -F3K C31 C33 H331 119.696 1.50 -F3K C33 C34 C35 120.498 1.50 -F3K C33 C34 H341 119.806 1.50 -F3K C35 C34 H341 119.696 1.50 -F3K C34 C35 N12 120.160 1.50 -F3K C34 C35 C36 119.625 1.50 -F3K N12 C35 C36 120.215 1.50 -F3K C35 C36 C32 119.877 1.50 -F3K C35 C36 N11 120.215 1.50 -F3K C32 C36 N11 119.908 1.50 -F3K N12 C37 C38 122.209 1.50 -F3K N12 C37 H371 118.759 1.50 -F3K C38 C37 H371 119.032 2.52 -F3K C37 C38 N11 122.153 1.50 -F3K C37 C38 H381 118.996 2.52 -F3K N11 C38 H381 118.851 3.00 -F3K C07 N01 C05 116.796 1.50 -F3K C08 N02 C06 116.796 1.50 -F3K C12 N03 C13 117.185 1.50 -F3K C16 N04 C14 117.185 1.50 -F3K C19 N05 C21 117.711 1.50 -F3K C20 N06 C22 117.496 1.50 -F3K C25 N07 C26 117.496 1.50 -F3K C28 N08 C27 117.711 1.50 -F3K C32 N09 C29 117.711 1.50 -F3K C31 N10 C30 117.496 1.50 -F3K C36 N11 C38 117.711 1.50 -F3K C35 N12 C37 117.496 1.50 -F3K N08 RU1 N05 90.0 5.0 -F3K N08 RU1 N03 90.0 5.0 -F3K N08 RU1 N04 90.0 5.0 -F3K N08 RU1 N09 180.0 5.0 -F3K N08 RU1 N11 90.0 5.0 -F3K N05 RU1 N03 180.0 5.0 -F3K N05 RU1 N04 90.0 5.0 -F3K N05 RU1 N09 90.0 5.0 -F3K N05 RU1 N11 90.0 5.0 -F3K N03 RU1 N04 90.0 5.0 -F3K N03 RU1 N09 90.0 5.0 -F3K N03 RU1 N11 90.0 5.0 -F3K N04 RU1 N09 90.0 5.0 -F3K N04 RU1 N11 180.0 5.0 -F3K N09 RU1 N11 90.0 5.0 +F3K RU1 N09 C32 121.1445 5.0 +F3K RU1 N09 C29 121.1445 5.0 +F3K RU1 N11 C36 121.1445 5.0 +F3K RU1 N11 C38 121.1445 5.0 +F3K RU1 N05 C19 121.1445 5.0 +F3K RU1 N05 C21 121.1445 5.0 +F3K RU1 N03 C12 121.4075 5.0 +F3K RU1 N03 C13 121.4075 5.0 +F3K RU1 N04 C16 121.4075 5.0 +F3K RU1 N04 C14 121.4075 5.0 +F3K RU1 N08 C28 121.1445 5.0 +F3K RU1 N08 C27 121.1445 5.0 +F3K N06 C22 C21 120.215 1.50 +F3K N06 C22 C23 120.160 1.50 +F3K C21 C22 C23 119.625 1.50 +F3K C16 C17 C18 118.678 1.50 +F3K C16 C17 H171 120.472 1.50 +F3K C18 C17 H171 120.850 1.50 +F3K C17 C18 C15 119.240 1.50 +F3K C17 C18 H181 120.391 1.50 +F3K C15 C18 H181 120.369 1.50 +F3K C20 C19 N05 122.153 1.50 +F3K C20 C19 H191 118.996 2.52 +F3K N05 C19 H191 118.851 3.00 +F3K C19 C20 N06 122.209 1.50 +F3K C19 C20 H201 119.032 2.52 +F3K N06 C20 H201 118.759 1.50 +F3K N05 C21 C22 120.215 1.50 +F3K N05 C21 C28 119.908 1.50 +F3K C22 C21 C28 119.877 1.50 +F3K C23 C24 C25 120.498 1.50 +F3K C23 C24 H241 119.806 1.50 +F3K C25 C24 H241 119.696 1.50 +F3K C12 C11 C10 118.678 1.50 +F3K C12 C11 H111 120.472 1.50 +F3K C10 C11 H111 120.850 1.50 +F3K C11 C10 C09 119.240 1.50 +F3K C11 C10 H101 120.391 1.50 +F3K C09 C10 H101 120.369 1.50 +F3K C11 C12 N03 124.071 1.50 +F3K C11 C12 H121 118.169 1.50 +F3K N03 C12 H121 117.760 1.50 +F3K N03 C13 C09 122.586 1.50 +F3K N03 C13 C14 117.460 1.50 +F3K C09 C13 C14 119.954 1.50 +F3K C28 C25 C24 119.625 1.50 +F3K C28 C25 N07 120.215 1.50 +F3K C24 C25 N07 120.160 1.50 +F3K C27 C26 N07 122.209 1.50 +F3K C27 C26 H261 119.032 2.52 +F3K N07 C26 H261 118.759 1.50 +F3K C21 C28 N08 119.908 1.50 +F3K C21 C28 C25 119.877 1.50 +F3K N08 C28 C25 120.215 1.50 +F3K C30 C29 N09 122.153 1.50 +F3K C30 C29 H291 118.996 2.52 +F3K N09 C29 H291 118.851 3.00 +F3K C04 C01 C02 122.280 1.50 +F3K C04 C01 BR1 119.188 1.50 +F3K C02 C01 BR1 118.532 1.50 +F3K C01 C02 C03 119.527 1.50 +F3K C01 C02 H021 120.403 1.50 +F3K C03 C02 H021 120.073 1.50 +F3K C06 C03 C02 120.204 1.50 +F3K C06 C03 H031 119.689 1.53 +F3K C02 C03 H031 120.107 2.25 +F3K C05 C04 C01 119.637 1.50 +F3K C05 C04 H041 119.963 1.50 +F3K C01 C04 H041 120.400 1.50 +F3K N01 C05 C04 119.246 1.50 +F3K N01 C05 C06 121.394 1.50 +F3K C04 C05 C06 119.361 1.50 +F3K C05 C06 N02 121.394 1.50 +F3K C05 C06 C03 118.988 1.50 +F3K N02 C06 C03 119.619 1.50 +F3K C09 C07 N01 118.567 1.50 +F3K C09 C07 C08 119.623 1.50 +F3K N01 C07 C08 121.811 1.50 +F3K C07 C08 C15 119.623 1.50 +F3K C07 C08 N02 121.811 1.50 +F3K C15 C08 N02 118.567 1.50 +F3K C10 C09 C13 118.239 1.50 +F3K C10 C09 C07 121.337 1.50 +F3K C13 C09 C07 120.424 1.50 +F3K C13 C14 N04 117.460 1.50 +F3K C13 C14 C15 119.954 1.50 +F3K N04 C14 C15 122.586 1.50 +F3K C14 C15 C18 118.239 1.50 +F3K C14 C15 C08 120.424 1.50 +F3K C18 C15 C08 121.337 1.50 +F3K N04 C16 C17 124.071 1.50 +F3K N04 C16 H161 117.760 1.50 +F3K C17 C16 H161 118.169 1.50 +F3K C22 C23 C24 120.498 1.50 +F3K C22 C23 H231 119.696 1.50 +F3K C24 C23 H231 119.806 1.50 +F3K N08 C27 C26 122.153 1.50 +F3K N08 C27 H271 118.851 3.00 +F3K C26 C27 H271 118.996 2.52 +F3K N10 C30 C29 122.209 1.50 +F3K N10 C30 H301 118.759 1.50 +F3K C29 C30 H301 119.032 2.52 +F3K C33 C31 N10 120.160 1.50 +F3K C33 C31 C32 119.625 1.50 +F3K N10 C31 C32 120.215 1.50 +F3K C31 C32 C36 119.877 1.50 +F3K C31 C32 N09 120.215 1.50 +F3K C36 C32 N09 119.908 1.50 +F3K C34 C33 C31 120.498 1.50 +F3K C34 C33 H331 119.806 1.50 +F3K C31 C33 H331 119.696 1.50 +F3K C33 C34 C35 120.498 1.50 +F3K C33 C34 H341 119.806 1.50 +F3K C35 C34 H341 119.696 1.50 +F3K C34 C35 N12 120.160 1.50 +F3K C34 C35 C36 119.625 1.50 +F3K N12 C35 C36 120.215 1.50 +F3K C35 C36 C32 119.877 1.50 +F3K C35 C36 N11 120.215 1.50 +F3K C32 C36 N11 119.908 1.50 +F3K N12 C37 C38 122.209 1.50 +F3K N12 C37 H371 118.759 1.50 +F3K C38 C37 H371 119.032 2.52 +F3K C37 C38 N11 122.153 1.50 +F3K C37 C38 H381 118.996 2.52 +F3K N11 C38 H381 118.851 3.00 +F3K C07 N01 C05 116.796 1.50 +F3K C08 N02 C06 116.796 1.50 +F3K C12 N03 C13 117.185 1.50 +F3K C16 N04 C14 117.185 1.50 +F3K C19 N05 C21 117.711 1.50 +F3K C20 N06 C22 117.496 1.50 +F3K C25 N07 C26 117.496 1.50 +F3K C28 N08 C27 117.711 1.50 +F3K C32 N09 C29 117.711 1.50 +F3K C31 N10 C30 117.496 1.50 +F3K C36 N11 C38 117.711 1.50 +F3K C35 N12 C37 117.496 1.50 +F3K N08 RU1 N05 90.0 2.69 +F3K N08 RU1 N03 90.0 2.69 +F3K N08 RU1 N04 90.0 2.69 +F3K N08 RU1 N09 180.0 3.12 +F3K N08 RU1 N11 90.0 2.69 +F3K N05 RU1 N03 180.0 3.12 +F3K N05 RU1 N04 90.0 2.69 +F3K N05 RU1 N09 90.0 2.69 +F3K N05 RU1 N11 90.0 2.69 +F3K N03 RU1 N04 90.0 2.69 +F3K N03 RU1 N09 90.0 2.69 +F3K N03 RU1 N11 90.0 2.69 +F3K N04 RU1 N09 90.0 2.69 +F3K N04 RU1 N11 180.0 3.12 +F3K N09 RU1 N11 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -428,104 +439,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F3K const_167 C21 C22 C23 C24 0.000 0.0 1 -F3K const_170 N06 C22 C23 H231 0.000 0.0 1 -F3K const_73 C21 C22 N06 C20 0.000 0.0 1 -F3K const_85 N05 C21 C22 N06 0.000 0.0 1 -F3K const_88 C28 C21 C22 C23 0.000 0.0 1 -F3K const_33 C10 C09 C13 N03 0.000 0.0 1 -F3K const_36 C07 C09 C13 C14 0.000 0.0 1 -F3K const_171 C09 C13 C14 C15 0.000 0.0 1 -F3K const_174 N03 C13 C14 N04 0.000 0.0 1 -F3K const_55 C09 C13 N03 C12 0.000 0.0 1 -F3K const_93 C24 C25 C28 C21 0.000 0.0 1 -F3K const_96 N07 C25 C28 N08 0.000 0.0 1 -F3K const_179 C28 C25 N07 C26 0.000 0.0 1 -F3K const_109 N07 C26 C27 N08 0.000 0.0 1 -F3K const_112 H261 C26 C27 H271 0.000 0.0 1 -F3K const_113 C27 C26 N07 C25 0.000 0.0 1 -F3K const_105 C25 C28 N08 C27 0.000 0.0 1 -F3K const_115 N09 C29 C30 N10 0.000 0.0 1 -F3K const_118 H291 C29 C30 H301 0.000 0.0 1 -F3K const_161 C30 C29 N09 C32 0.000 0.0 1 -F3K const_181 C04 C01 C02 C03 0.000 0.0 1 -F3K const_184 BR1 C01 C02 H021 0.000 0.0 1 -F3K const_sp2_sp2_1 C02 C01 C04 C05 0.000 0.0 1 -F3K const_sp2_sp2_4 BR1 C01 C04 H041 0.000 0.0 1 -F3K const_17 C01 C02 C03 C06 0.000 0.0 1 -F3K const_20 H021 C02 C03 H031 0.000 0.0 1 -F3K const_13 C02 C03 C06 C05 0.000 0.0 1 -F3K const_16 H031 C03 C06 N02 0.000 0.0 1 -F3K const_sp2_sp2_5 C01 C04 C05 C06 0.000 0.0 1 -F3K const_sp2_sp2_8 H041 C04 C05 N01 0.000 0.0 1 -F3K const_sp2_sp2_9 N01 C05 C06 N02 0.000 0.0 1 -F3K const_12 C04 C05 C06 C03 0.000 0.0 1 -F3K const_21 C06 C05 N01 C07 0.000 0.0 1 -F3K const_175 C16 C17 C18 C15 0.000 0.0 1 -F3K const_178 H171 C17 C18 H181 0.000 0.0 1 -F3K const_61 N04 C16 C17 C18 0.000 0.0 1 -F3K const_64 H161 C16 C17 H171 0.000 0.0 1 -F3K const_31 C05 C06 N02 C08 0.000 0.0 1 -F3K const_25 C09 C07 C08 C15 0.000 0.0 1 -F3K const_28 N01 C07 C08 N02 0.000 0.0 1 -F3K const_37 C08 C07 C09 C13 0.000 0.0 1 -F3K const_40 N01 C07 C09 C10 0.000 0.0 1 -F3K const_23 C08 C07 N01 C05 0.000 0.0 1 -F3K const_41 C07 C08 C15 C14 0.000 0.0 1 -F3K const_44 N02 C08 C15 C18 0.000 0.0 1 -F3K const_29 C07 C08 N02 C06 0.000 0.0 1 -F3K const_45 C13 C14 C15 C08 0.000 0.0 1 -F3K const_48 N04 C14 C15 C18 0.000 0.0 1 -F3K const_67 C15 C14 N04 C16 0.000 0.0 1 -F3K const_65 C17 C16 N04 C14 0.000 0.0 1 -F3K const_107 C26 C27 N08 C28 0.000 0.0 1 -F3K const_119 C29 C30 N10 C31 0.000 0.0 1 -F3K const_69 C14 C15 C18 C17 0.000 0.0 1 -F3K const_72 C08 C15 C18 H181 0.000 0.0 1 -F3K const_123 C33 C31 C32 C36 0.000 0.0 1 -F3K const_126 N10 C31 C32 N09 0.000 0.0 1 -F3K const_129 C32 C31 C33 C34 0.000 0.0 1 -F3K const_132 N10 C31 C33 H331 0.000 0.0 1 -F3K const_121 C32 C31 N10 C30 0.000 0.0 1 -F3K const_145 C31 C32 C36 C35 0.000 0.0 1 -F3K const_148 N09 C32 C36 N11 0.000 0.0 1 -F3K const_127 C31 C32 N09 C29 0.000 0.0 1 -F3K const_133 C31 C33 C34 C35 0.000 0.0 1 -F3K const_136 H331 C33 C34 H341 0.000 0.0 1 -F3K const_137 C33 C34 C35 C36 0.000 0.0 1 -F3K const_140 H341 C34 C35 N12 0.000 0.0 1 -F3K const_141 C34 C35 C36 C32 0.000 0.0 1 -F3K const_144 N12 C35 C36 N11 0.000 0.0 1 -F3K const_149 C36 C35 N12 C37 0.000 0.0 1 -F3K const_159 C35 C36 N11 C38 0.000 0.0 1 -F3K const_153 N12 C37 C38 N11 0.000 0.0 1 -F3K const_156 H371 C37 C38 H381 0.000 0.0 1 -F3K const_151 C38 C37 N12 C35 0.000 0.0 1 -F3K const_157 C37 C38 N11 C36 0.000 0.0 1 -F3K const_77 N05 C19 C20 N06 0.000 0.0 1 -F3K const_80 H191 C19 C20 H201 0.000 0.0 1 -F3K const_81 C20 C19 N05 C21 0.000 0.0 1 -F3K const_75 C19 C20 N06 C22 0.000 0.0 1 -F3K const_89 C22 C21 C28 C25 0.000 0.0 1 -F3K const_92 N05 C21 C28 N08 0.000 0.0 1 -F3K const_83 C22 C21 N05 C19 0.000 0.0 1 -F3K const_97 C23 C24 C25 C28 0.000 0.0 1 -F3K const_100 H241 C24 C25 N07 0.000 0.0 1 -F3K const_101 C22 C23 C24 C25 0.000 0.0 1 -F3K const_104 H231 C23 C24 H241 0.000 0.0 1 -F3K const_163 C09 C10 C11 C12 0.000 0.0 1 -F3K const_166 H101 C10 C11 H111 0.000 0.0 1 -F3K const_49 C10 C11 C12 N03 0.000 0.0 1 -F3K const_52 H111 C11 C12 H121 0.000 0.0 1 -F3K const_57 C13 C09 C10 C11 0.000 0.0 1 -F3K const_60 C07 C09 C10 H101 0.000 0.0 1 -F3K const_53 C11 C12 N03 C13 0.000 0.0 1 +F3K const_0 N06 C22 C23 C24 180.000 0.0 1 +F3K const_1 C21 C22 N06 C20 0.000 0.0 1 +F3K const_2 N05 C21 C22 N06 0.000 0.0 1 +F3K const_3 C10 C09 C13 N03 0.000 0.0 1 +F3K const_4 N03 C13 C14 N04 0.000 0.0 1 +F3K const_5 C09 C13 N03 C12 0.000 0.0 1 +F3K const_6 C24 C25 C28 C21 0.000 0.0 1 +F3K const_7 C28 C25 N07 C26 0.000 0.0 1 +F3K const_8 N07 C26 C27 N08 0.000 0.0 1 +F3K const_9 C27 C26 N07 C25 0.000 0.0 1 +F3K const_10 C21 C28 N08 C27 180.000 0.0 1 +F3K const_11 N09 C29 C30 N10 0.000 0.0 1 +F3K const_12 C30 C29 N09 C32 0.000 0.0 1 +F3K const_13 BR1 C01 C02 C03 180.000 0.0 1 +F3K const_14 BR1 C01 C04 C05 180.000 0.0 1 +F3K const_15 C01 C02 C03 C06 0.000 0.0 1 +F3K const_16 C02 C03 C06 C05 0.000 0.0 1 +F3K const_17 C01 C04 C05 N01 180.000 0.0 1 +F3K const_18 N01 C05 C06 N02 0.000 0.0 1 +F3K const_19 C04 C05 N01 C07 180.000 0.0 1 +F3K const_20 C16 C17 C18 C15 0.000 0.0 1 +F3K const_21 N04 C16 C17 C18 0.000 0.0 1 +F3K const_22 C05 C06 N02 C08 0.000 0.0 1 +F3K const_23 C09 C07 C08 C15 0.000 0.0 1 +F3K const_24 N01 C07 C09 C10 0.000 0.0 1 +F3K const_25 C09 C07 N01 C05 180.000 0.0 1 +F3K const_26 C07 C08 C15 C14 0.000 0.0 1 +F3K const_27 C07 C08 N02 C06 0.000 0.0 1 +F3K const_28 C13 C14 C15 C18 180.000 0.0 1 +F3K const_29 C13 C14 N04 C16 180.000 0.0 1 +F3K const_30 C17 C16 N04 C14 0.000 0.0 1 +F3K const_31 C26 C27 N08 C28 0.000 0.0 1 +F3K const_32 C29 C30 N10 C31 0.000 0.0 1 +F3K const_33 C14 C15 C18 C17 0.000 0.0 1 +F3K const_34 C33 C31 C32 C36 0.000 0.0 1 +F3K const_35 N10 C31 C33 C34 180.000 0.0 1 +F3K const_36 C33 C31 N10 C30 180.000 0.0 1 +F3K const_37 C31 C32 C36 C35 0.000 0.0 1 +F3K const_38 C31 C32 N09 C29 0.000 0.0 1 +F3K const_39 C31 C33 C34 C35 0.000 0.0 1 +F3K const_40 C33 C34 C35 N12 180.000 0.0 1 +F3K const_41 C34 C35 C36 C32 0.000 0.0 1 +F3K const_42 C34 C35 N12 C37 180.000 0.0 1 +F3K const_43 C35 C36 N11 C38 0.000 0.0 1 +F3K const_44 N12 C37 C38 N11 0.000 0.0 1 +F3K const_45 C38 C37 N12 C35 0.000 0.0 1 +F3K const_46 C37 C38 N11 C36 0.000 0.0 1 +F3K const_47 N05 C19 C20 N06 0.000 0.0 1 +F3K const_48 C20 C19 N05 C21 0.000 0.0 1 +F3K const_49 C19 C20 N06 C22 0.000 0.0 1 +F3K const_50 N05 C21 C28 N08 0.000 0.0 1 +F3K const_51 C22 C21 N05 C19 0.000 0.0 1 +F3K const_52 C23 C24 C25 C28 0.000 0.0 1 +F3K const_53 C22 C23 C24 C25 0.000 0.0 1 +F3K const_54 C09 C10 C11 C12 0.000 0.0 1 +F3K const_55 C10 C11 C12 N03 0.000 0.0 1 +F3K const_56 C13 C09 C10 C11 0.000 0.0 1 +F3K const_57 C11 C12 N03 C13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +F3K plan-12 RU1 0.060 +F3K plan-12 N09 0.060 +F3K plan-12 C32 0.060 +F3K plan-12 C29 0.060 +F3K plan-13 RU1 0.060 +F3K plan-13 N11 0.060 +F3K plan-13 C36 0.060 +F3K plan-13 C38 0.060 +F3K plan-14 RU1 0.060 +F3K plan-14 N05 0.060 +F3K plan-14 C19 0.060 +F3K plan-14 C21 0.060 +F3K plan-15 RU1 0.060 +F3K plan-15 N03 0.060 +F3K plan-15 C12 0.060 +F3K plan-15 C13 0.060 +F3K plan-16 RU1 0.060 +F3K plan-16 N04 0.060 +F3K plan-16 C16 0.060 +F3K plan-16 C14 0.060 +F3K plan-17 RU1 0.060 +F3K plan-17 N08 0.060 +F3K plan-17 C28 0.060 +F3K plan-17 C27 0.060 F3K plan-1 C21 0.020 F3K plan-1 C22 0.020 F3K plan-1 C23 0.020 @@ -724,14 +725,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F3K acedrg 290 "dictionary generator" -F3K acedrg_database 12 "data source" -F3K rdkit 2019.09.1 "Chemoinformatics tool" -F3K servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F3K servalcat 0.4.62 'optimization tool' +F3K acedrg 311 'dictionary generator' +F3K 'acedrg_database' 12 'data source' +F3K rdkit 2019.09.1 'Chemoinformatics tool' +F3K servalcat 0.4.93 'optimization tool' +F3K metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F3S.cif b/f/F3S.cif index 2409149a32..9f871558e8 100644 --- a/f/F3S.cif +++ b/f/F3S.cif @@ -13,19 +13,20 @@ data_comp_F3S loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F3S FE1 FE FE 0.00 9.852 0.133 2.556 -F3S FE3 FE FE 0.00 8.248 0.413 4.424 -F3S FE4 FE FE 0.00 7.605 -0.899 2.422 -F3S S1 S S -2.00 9.560 2.104 3.664 -F3S S2 S S -2.00 8.600 0.135 0.663 -F3S S3 S S -2.00 9.199 -1.591 3.898 -F3S S4 S S -2.00 6.188 0.555 3.458 +F3S FE1 FE1 FE FE 0.00 9.852 0.133 2.556 +F3S FE3 FE3 FE FE 0.00 8.248 0.413 4.424 +F3S FE4 FE4 FE FE 0.00 7.605 -0.899 2.422 +F3S S1 S1 S S -2.00 9.560 2.104 3.664 +F3S S2 S2 S S -2.00 8.600 0.135 0.663 +F3S S3 S3 S S -2.00 9.199 -1.591 3.898 +F3S S4 S4 S S -2.00 6.188 0.555 3.458 loop_ _chem_comp_bond.comp_id @@ -51,11 +52,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F3S acedrg 302 'dictionary generator' +F3S acedrg 311 'dictionary generator' F3S 'acedrg_database' 12 'data source' F3S rdkit 2019.09.1 'Chemoinformatics tool' -F3S servalcat 0.4.92 'optimization tool' -F3S metalCoord 0.1.51 'metal coordination analysis' +F3S metalCoord 0.1.63 'metal coordination analysis' +F3S servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -64,12 +65,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F3S S3 FE1 S2 109.495 7.609 -F3S S3 FE1 S1 109.495 7.609 -F3S S2 FE1 S1 109.495 7.609 -F3S S3 FE3 S1 109.495 7.609 -F3S S3 FE3 S4 109.495 7.609 -F3S S1 FE3 S4 109.495 7.609 -F3S S3 FE4 S2 109.495 7.609 -F3S S3 FE4 S4 109.495 7.609 -F3S S2 FE4 S4 109.495 7.609 +F3S S3 FE1 S2 109.5 7.61 +F3S S3 FE1 S1 109.5 7.61 +F3S S2 FE1 S1 109.5 7.61 +F3S S3 FE3 S1 109.5 7.61 +F3S S3 FE3 S4 109.5 7.61 +F3S S1 FE3 S4 109.5 7.61 +F3S S3 FE4 S2 109.5 7.61 +F3S S3 FE4 S4 109.5 7.61 +F3S S2 FE4 S4 109.5 7.61 diff --git a/f/F43.cif b/f/F43.cif index 33f7f696af..0cf373e07a 100644 --- a/f/F43.cif +++ b/f/F43.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level F43 F43 "FACTOR 430" NON-POLYMER 107 61 . data_comp_F43 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,114 +20,114 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F43 NI NI NI NI 1.00 30.758 31.465 -6.331 -F43 NA NA N NRD5 0 32.170 32.442 -7.692 -F43 CHA CHA C CH2 0 31.912 30.525 -9.132 -F43 C1A C1A C CR5 0 32.448 31.901 -8.818 -F43 C2A C2A C CT 0 33.324 32.808 -9.719 -F43 C3A C3A C CH1 0 33.426 34.085 -8.728 -F43 C4A C4A C CH1 0 32.115 33.894 -7.911 -F43 C5A C5A C CH2 0 32.595 33.127 -11.073 -F43 C6A C6A C C 0 33.227 34.129 -12.027 -F43 O7A O7A O O 0 34.031 33.730 -12.877 -F43 N8A N8A N NH2 0 32.887 35.414 -11.944 -F43 C9A C9A C CH3 0 34.631 32.033 -10.021 -F43 CAA CAA C CH2 0 34.729 34.404 -7.970 -F43 CBA CBA C CH2 0 35.778 35.223 -8.731 -F43 CCA CCA C C 0 37.070 35.416 -7.957 -F43 ODA ODA O OC -1 37.102 36.302 -7.077 -F43 OEA OEA O O 0 38.038 34.678 -8.237 -F43 NB NB N NRD5 0 30.225 33.333 -5.469 -F43 CHB CHB C CH2 0 31.850 34.688 -6.595 -F43 C1B C1B C CT 0 30.468 34.728 -5.898 -F43 C2B C2B C CT 0 30.240 35.595 -4.597 -F43 C3B C3B C CH1 0 30.447 34.510 -3.473 -F43 C4B C4B C CR5 0 29.886 33.301 -4.213 -F43 N5B N5B N NH1 0 29.412 35.193 -6.812 -F43 C6B C6B C CR5 0 28.526 36.015 -6.247 -F43 O7B O7B O O 0 27.627 36.602 -6.860 -F43 C8B C8B C CH2 0 28.776 36.060 -4.771 -F43 C9B C9B C CH3 0 31.124 36.860 -4.428 -F43 CAB CAB C CH2 0 31.823 34.120 -2.842 -F43 CBB CBB C CH2 0 31.784 33.494 -1.444 -F43 CCB CCB C C 0 33.146 33.070 -0.925 -F43 ODB ODB O O 0 33.828 33.915 -0.307 -F43 OEB OEB O OC -1 33.517 31.897 -1.141 -F43 NC NC N NRD5 -1 29.307 30.508 -5.215 -F43 CHC CHC C C1 0 29.125 32.315 -3.599 -F43 C1C C1C C CR5 0 28.813 31.055 -4.080 -F43 C2C C2C C CH1 0 27.872 30.089 -3.382 -F43 C3C C3C C CH1 0 28.479 28.734 -3.841 -F43 C4C C4C C CR5 0 29.176 29.148 -5.119 -F43 C5C C5C C CH2 0 26.408 30.368 -3.752 -F43 C6C C6C C C 0 25.402 29.648 -2.871 -F43 O7C O7C O O 0 24.986 30.262 -1.866 -F43 O8C O8C O OC -1 25.067 28.496 -3.218 -F43 C8C C8C C CH2 0 29.417 28.014 -2.846 -F43 C9C C9C C CH2 0 28.731 27.069 -1.858 -F43 CAC CAC C C 0 29.632 26.609 -0.726 -F43 OBC OBC O OC -1 30.428 25.672 -0.951 -F43 OCC OCC O O 0 29.534 27.189 0.376 -F43 ND ND N NRD5 0 31.343 29.556 -7.008 -F43 CHD CHD C CR6 0 29.652 28.197 -6.144 -F43 C5D C5D C CH2 0 30.963 25.939 -7.620 -F43 C6D C6D C CH2 0 29.714 25.715 -6.760 -F43 C7D C7D C CR6 0 28.907 26.962 -6.522 -F43 O8D O8D O O 0 27.686 26.952 -6.648 -F43 C9D C9D C CH2 0 33.802 27.497 -8.942 -F43 CAD CAD C C 0 33.817 26.201 -9.735 -F43 OBD OBD O O 0 33.679 26.293 -10.973 -F43 OCD OCD O OC -1 33.966 25.141 -9.091 -F43 C1D C1D C CR56 0 30.845 28.397 -6.795 -F43 C2D C2D C CH1 0 31.717 27.254 -7.324 -F43 C3D C3D C CH1 0 32.401 27.980 -8.523 -F43 C4D C4D C CH1 0 32.324 29.463 -8.112 -F43 HHA1 HHA1 H H 0 32.222 30.251 -10.021 -F43 HHA2 HHA2 H H 0 30.932 30.566 -9.173 -F43 H3A H3A H H 0 33.237 34.890 -9.274 -F43 H4A H4A H H 0 31.344 34.118 -8.489 -F43 H5A1 H5A1 H H 0 31.703 33.444 -10.864 -F43 H5A2 H5A2 H H 0 32.484 32.294 -11.558 -F43 H8A1 H8A1 H H 0 33.247 36.004 -12.501 -F43 H8A2 H8A2 H H 0 32.305 35.691 -11.331 -F43 H9A1 H9A1 H H 0 34.445 31.281 -10.618 -F43 H9A2 H9A2 H H 0 35.010 31.689 -9.189 -F43 H9A3 H9A3 H H 0 35.275 32.631 -10.447 -F43 HAA1 HAA1 H H 0 35.140 33.561 -7.681 -F43 HAA2 HAA2 H H 0 34.509 34.903 -7.156 -F43 HBA1 HBA1 H H 0 35.403 36.105 -8.941 -F43 HBA2 HBA2 H H 0 35.984 34.778 -9.581 -F43 HHB1 HHB1 H H 0 32.102 35.618 -6.774 -F43 HHB2 HHB2 H H 0 32.487 34.366 -5.922 -F43 H3B H3B H H 0 29.840 34.746 -2.725 -F43 H5B H5B H H 0 29.365 34.973 -7.644 -F43 H8B1 H8B1 H H 0 28.646 36.970 -4.428 -F43 H8B2 H8B2 H H 0 28.153 35.465 -4.302 -F43 H9B1 H9B1 H H 0 30.893 37.320 -3.604 -F43 H9B2 H9B2 H H 0 30.996 37.463 -5.180 -F43 H9B3 H9B3 H H 0 32.062 36.622 -4.393 -F43 HAB1 HAB1 H H 0 32.390 34.922 -2.794 -F43 HAB2 HAB2 H H 0 32.277 33.487 -3.451 -F43 HBB1 HBB1 H H 0 31.197 32.709 -1.460 -F43 HBB2 HBB2 H H 0 31.397 34.142 -0.817 -F43 HHC HHC H H 0 28.804 32.518 -2.732 -F43 H2C H2C H H 0 27.944 30.191 -2.398 -F43 H3C H3C H H 0 27.746 28.112 -4.097 -F43 H5C1 H5C1 H H 0 26.258 30.103 -4.685 -F43 H5C2 H5C2 H H 0 26.246 31.333 -3.689 -F43 H8C1 H8C1 H H 0 29.917 28.693 -2.334 -F43 H8C2 H8C2 H H 0 30.077 27.495 -3.361 -F43 H9C1 H9C1 H H 0 28.411 26.278 -2.344 -F43 H9C2 H9C2 H H 0 27.947 27.516 -1.471 -F43 H5D1 H5D1 H H 0 30.700 25.922 -8.554 -F43 H5D2 H5D2 H H 0 31.570 25.195 -7.485 -F43 H6D1 H6D1 H H 0 29.995 25.339 -5.883 -F43 H6D2 H6D2 H H 0 29.138 25.038 -7.205 -F43 H9D1 H9D1 H H 0 34.225 28.189 -9.485 -F43 H9D2 H9D2 H H 0 34.346 27.378 -8.141 -F43 H2D H2D H H 0 32.406 27.069 -6.634 -F43 H3D H3D H H 0 31.824 27.861 -9.321 -F43 H4D H4D H H 0 33.211 29.710 -7.747 +F43 NI NI NI NI 1.00 30.540 31.537 -6.515 +F43 NA NA N NRD5 1 31.732 32.561 -7.996 +F43 CHA CHA C CH2 0 31.598 30.669 -9.422 +F43 C1A C1A C CR5 0 32.205 31.989 -9.036 +F43 C2A C2A C CT 0 33.354 32.758 -9.735 +F43 C3A C3A C CH1 0 33.634 33.826 -8.548 +F43 C4A C4A C CH1 0 32.195 33.959 -7.974 +F43 C5A C5A C CH2 0 32.812 33.369 -11.077 +F43 C6A C6A C C 0 33.668 34.391 -11.809 +F43 O7A O7A O O 0 34.497 34.004 -12.642 +F43 N8A N8A N NH2 0 33.495 35.687 -11.552 +F43 C9A C9A C CH3 0 34.527 31.802 -10.070 +F43 CAA CAA C CH2 0 34.809 33.656 -7.564 +F43 CBA CBA C CH2 0 36.082 34.437 -7.896 +F43 CCA CCA C C 0 37.171 34.278 -6.851 +F43 ODA ODA O OC -1 37.137 35.022 -5.848 +F43 OEA OEA O O 0 38.047 33.409 -7.045 +F43 NB NB N NRD5 1 30.114 33.414 -5.558 +F43 CHB CHB C CH2 0 31.862 34.648 -6.615 +F43 C1B C1B C CT 0 30.409 34.764 -6.086 +F43 C2B C2B C CT 0 30.027 35.754 -4.917 +F43 C3B C3B C CH1 0 30.161 34.804 -3.668 +F43 C4B C4B C CR5 0 29.778 33.471 -4.305 +F43 N5B N5B N NH1 0 29.448 35.108 -7.149 +F43 C6B C6B C CR5 0 28.489 35.951 -6.761 +F43 O7B O7B O O 0 27.652 36.455 -7.517 +F43 C8B C8B C CH2 0 28.569 36.120 -5.275 +F43 C9B C9B C CH3 0 30.837 37.074 -4.811 +F43 CAB CAB C CH2 0 31.465 34.585 -2.828 +F43 CBB CBB C CH2 0 31.290 34.483 -1.309 +F43 CCB CCB C C 0 32.502 33.927 -0.584 +F43 ODB ODB O O 0 33.322 34.737 -0.104 +F43 OEB OEB O OC -1 32.619 32.686 -0.504 +F43 NC NC N NRD5 -1 29.506 30.502 -5.063 +F43 CHC CHC C C1 0 29.206 32.437 -3.582 +F43 C1C C1C C CR5 0 29.015 31.114 -3.948 +F43 C2C C2C C CH1 0 28.149 30.170 -3.134 +F43 C3C C3C C CH1 0 28.729 28.808 -3.589 +F43 C4C C4C C CR5 0 29.278 29.153 -4.959 +F43 C5C C5C C CH2 0 26.647 30.398 -3.379 +F43 C6C C6C C C 0 25.746 29.693 -2.379 +F43 O7C O7C O O 0 25.416 30.337 -1.361 +F43 O8C O8C O OC -1 25.402 28.524 -2.651 +F43 C8C C8C C CH2 0 29.793 28.156 -2.676 +F43 C9C C9C C CH2 0 29.257 27.165 -1.640 +F43 CAC CAC C C 0 30.301 26.702 -0.640 +F43 OBC OBC O OC -1 31.091 25.801 -0.989 +F43 OCC OCC O O 0 30.317 27.245 0.486 +F43 ND ND N NRD5 1 30.962 29.614 -7.330 +F43 CHD CHD C CR6 0 29.634 28.123 -6.003 +F43 C5D C5D C CH2 0 30.318 26.180 -8.175 +F43 C6D C6D C CH2 0 29.618 25.646 -6.926 +F43 C7D C7D C CR6 0 29.030 26.713 -6.041 +F43 O8D O8D O O 0 28.067 26.404 -5.347 +F43 C9D C9D C CH2 0 33.219 27.567 -9.575 +F43 CAD CAD C C 0 33.085 26.339 -10.458 +F43 OBD OBD O O 0 32.877 26.536 -11.674 +F43 OCD OCD O OC -1 33.194 25.225 -9.904 +F43 C1D C1D C CR56 0 30.550 28.438 -7.018 +F43 C2D C2D C CH1 0 31.258 27.334 -7.816 +F43 C3D C3D C CH1 0 31.887 28.095 -9.009 +F43 C4D C4D C CH1 0 31.922 29.528 -8.456 +F43 HHA1 HHA1 H H 0 31.903 30.425 -10.322 +F43 HHA2 HHA2 H H 0 30.624 30.771 -9.472 +F43 H3A H3A H H 0 33.782 34.702 -8.987 +F43 H4A H4A H H 0 31.664 34.492 -8.615 +F43 H5A1 H5A1 H H 0 31.955 33.785 -10.895 +F43 H5A2 H5A2 H H 0 32.635 32.640 -11.692 +F43 H8A1 H8A1 H H 0 33.987 36.292 -11.976 +F43 H8A2 H8A2 H H 0 32.891 35.955 -10.956 +F43 H9A1 H9A1 H H 0 34.283 31.218 -10.816 +F43 H9A2 H9A2 H H 0 34.732 31.248 -9.295 +F43 H9A3 H9A3 H H 0 35.315 32.325 -10.314 +F43 HAA1 HAA1 H H 0 35.036 32.705 -7.498 +F43 HAA2 HAA2 H H 0 34.523 33.935 -6.670 +F43 HBA1 HBA1 H H 0 35.863 35.391 -7.978 +F43 HBA2 HBA2 H H 0 36.429 34.136 -8.763 +F43 HHB1 HHB1 H H 0 32.225 35.554 -6.663 +F43 HHB2 HHB2 H H 0 32.375 34.194 -5.913 +F43 H3B H3B H H 0 29.446 35.062 -3.031 +F43 H5B H5B H H 0 29.464 34.773 -7.942 +F43 H8B1 H8B1 H H 0 28.358 37.044 -5.021 +F43 H8B2 H8B2 H H 0 27.930 35.524 -4.830 +F43 H9B1 H9B1 H H 0 30.524 37.597 -4.054 +F43 H9B2 H9B2 H H 0 30.737 37.596 -5.625 +F43 H9B3 H9B3 H H 0 31.779 36.889 -4.691 +F43 HAB1 HAB1 H H 0 32.092 35.318 -3.011 +F43 HAB2 HAB2 H H 0 31.904 33.756 -3.142 +F43 HBB1 HBB1 H H 0 30.518 33.909 -1.110 +F43 HBB2 HBB2 H H 0 31.094 35.376 -0.952 +F43 HHC HHC H H 0 28.903 32.668 -2.714 +F43 H2C H2C H H 0 28.306 30.311 -2.166 +F43 H3C H3C H H 0 27.968 28.179 -3.694 +F43 H5C1 H5C1 H H 0 26.419 30.089 -4.282 +F43 H5C2 H5C2 H H 0 26.463 31.360 -3.341 +F43 H8C1 H8C1 H H 0 30.285 28.867 -2.201 +F43 H8C2 H8C2 H H 0 30.445 27.683 -3.244 +F43 H9C1 H9C1 H H 0 28.900 26.380 -2.107 +F43 H9C2 H9C2 H H 0 28.515 27.581 -1.149 +F43 H5D1 H5D1 H H 0 29.653 26.485 -8.813 +F43 H5D2 H5D2 H H 0 30.824 25.467 -8.595 +F43 H6D1 H6D1 H H 0 30.271 25.114 -6.398 +F43 H6D2 H6D2 H H 0 28.892 25.029 -7.210 +F43 H9D1 H9D1 H H 0 33.642 28.275 -10.097 +F43 H9D2 H9D2 H H 0 33.814 27.354 -8.832 +F43 H2D H2D H H 0 31.991 26.983 -7.245 +F43 H3D H3D H H 0 31.241 28.075 -9.762 +F43 H4D H4D H H 0 32.830 29.679 -8.089 loop_ _chem_comp_tree.comp_id @@ -375,10 +374,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F43 NI NA SING n 2.08 0.09 2.08 0.09 -F43 NI NB SING n 2.08 0.09 2.08 0.09 -F43 NI NC SING n 2.08 0.09 2.08 0.09 -F43 NI ND SING n 2.08 0.09 2.08 0.09 +F43 NI NA SINGLE n 2.1 0.06 2.1 0.06 +F43 NI NB SINGLE n 2.1 0.06 2.1 0.06 +F43 NI NC SINGLE n 2.1 0.06 2.1 0.06 +F43 NI ND SINGLE n 2.1 0.06 2.1 0.06 F43 NA C1A DOUBLE n 1.271 0.0134 1.271 0.0134 F43 NA C4A SINGLE n 1.473 0.0164 1.473 0.0164 F43 CHA C1A SINGLE n 1.490 0.0157 1.490 0.0157 @@ -500,229 +499,237 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F43 C1A NA C4A 108.128 3.00 -F43 C1A CHA C4D 112.855 3.00 -F43 C1A CHA HHA1 109.451 1.50 -F43 C1A CHA HHA2 109.451 1.50 -F43 C4D CHA HHA1 109.047 1.50 -F43 C4D CHA HHA2 109.047 1.50 -F43 HHA1 CHA HHA2 107.466 1.50 -F43 NA C1A CHA 123.357 3.00 -F43 NA C1A C2A 114.010 2.95 -F43 CHA C1A C2A 122.633 3.00 -F43 C1A C2A C3A 103.889 3.00 -F43 C1A C2A C5A 111.549 3.00 -F43 C1A C2A C9A 111.549 3.00 -F43 C3A C2A C5A 111.777 3.00 -F43 C3A C2A C9A 112.967 3.00 -F43 C5A C2A C9A 110.778 1.50 -F43 C2A C3A C4A 104.595 3.00 -F43 C2A C3A CAA 113.530 3.00 -F43 C2A C3A H3A 107.215 1.50 -F43 C4A C3A CAA 115.458 3.00 -F43 C4A C3A H3A 107.700 2.40 -F43 CAA C3A H3A 107.860 2.04 -F43 NA C4A C3A 104.755 3.00 -F43 NA C4A CHB 110.055 3.00 -F43 NA C4A H4A 110.121 1.50 -F43 C3A C4A CHB 113.530 3.00 -F43 C3A C4A H4A 110.152 2.22 -F43 CHB C4A H4A 108.531 2.84 -F43 C2A C5A C6A 115.438 2.39 -F43 C2A C5A H5A1 108.418 1.50 -F43 C2A C5A H5A2 108.418 1.50 -F43 C6A C5A H5A1 108.462 1.50 -F43 C6A C5A H5A2 108.462 1.50 -F43 H5A1 C5A H5A2 107.490 1.50 -F43 C5A C6A O7A 121.175 2.80 -F43 C5A C6A N8A 116.762 3.00 -F43 O7A C6A N8A 122.063 1.50 -F43 C6A N8A H8A1 119.975 1.50 -F43 C6A N8A H8A2 119.975 1.50 -F43 H8A1 N8A H8A2 120.050 3.00 -F43 C2A C9A H9A1 109.463 1.50 -F43 C2A C9A H9A2 109.463 1.50 -F43 C2A C9A H9A3 109.463 1.50 -F43 H9A1 C9A H9A2 109.332 1.58 -F43 H9A1 C9A H9A3 109.332 1.58 -F43 H9A2 C9A H9A3 109.332 1.58 -F43 C3A CAA CBA 113.680 2.22 -F43 C3A CAA HAA1 108.584 1.50 -F43 C3A CAA HAA2 108.584 1.50 -F43 CBA CAA HAA1 108.901 1.50 -F43 CBA CAA HAA2 108.901 1.50 -F43 HAA1 CAA HAA2 107.711 1.50 -F43 CAA CBA CCA 113.560 3.00 -F43 CAA CBA HBA1 108.907 1.50 -F43 CAA CBA HBA2 108.907 1.50 -F43 CCA CBA HBA1 108.600 1.50 -F43 CCA CBA HBA2 108.600 1.50 -F43 HBA1 CBA HBA2 107.539 1.50 -F43 CBA CCA ODA 118.035 1.95 -F43 CBA CCA OEA 118.035 1.95 -F43 ODA CCA OEA 123.930 1.82 -F43 C1B NB C4B 107.888 3.00 -F43 C4A CHB C1B 119.045 3.00 -F43 C4A CHB HHB1 109.243 1.50 -F43 C4A CHB HHB2 109.243 1.50 -F43 C1B CHB HHB1 108.255 1.50 -F43 C1B CHB HHB2 108.255 1.50 -F43 HHB1 CHB HHB2 107.086 1.50 -F43 NB C1B CHB 109.318 2.92 -F43 NB C1B C2B 104.598 1.76 -F43 NB C1B N5B 112.189 3.00 -F43 CHB C1B C2B 115.105 3.00 -F43 CHB C1B N5B 111.721 1.50 -F43 C2B C1B N5B 103.112 1.50 -F43 C1B C2B C3B 104.207 3.00 -F43 C1B C2B C8B 104.797 3.00 -F43 C1B C2B C9B 115.424 1.50 -F43 C3B C2B C8B 116.206 3.00 -F43 C3B C2B C9B 113.988 1.50 -F43 C8B C2B C9B 110.913 1.50 -F43 C2B C3B C4B 103.456 3.00 -F43 C2B C3B CAB 114.165 3.00 -F43 C2B C3B H3B 108.031 2.18 -F43 C4B C3B CAB 111.549 3.00 -F43 C4B C3B H3B 110.301 3.00 -F43 CAB C3B H3B 107.866 2.18 -F43 NB C4B C3B 113.240 2.95 -F43 NB C4B CHC 124.145 3.00 -F43 C3B C4B CHC 122.616 3.00 -F43 C1B N5B C6B 113.028 1.50 -F43 C1B N5B H5B 123.866 3.00 -F43 C6B N5B H5B 123.106 1.50 -F43 N5B C6B O7B 124.662 1.50 -F43 N5B C6B C8B 108.591 1.50 -F43 O7B C6B C8B 126.747 1.50 -F43 C2B C8B C6B 103.456 3.00 -F43 C2B C8B H8B1 110.354 1.50 -F43 C2B C8B H8B2 110.354 1.50 -F43 C6B C8B H8B1 110.552 1.50 -F43 C6B C8B H8B2 110.552 1.50 -F43 H8B1 C8B H8B2 108.834 1.85 -F43 C2B C9B H9B1 109.854 1.50 -F43 C2B C9B H9B2 109.854 1.50 -F43 C2B C9B H9B3 109.854 1.50 -F43 H9B1 C9B H9B2 109.245 3.00 -F43 H9B1 C9B H9B3 109.245 3.00 -F43 H9B2 C9B H9B3 109.245 3.00 -F43 C3B CAB CBB 113.970 3.00 -F43 C3B CAB HAB1 108.487 1.50 -F43 C3B CAB HAB2 108.487 1.50 -F43 CBB CAB HAB1 108.714 1.50 -F43 CBB CAB HAB2 108.714 1.50 -F43 HAB1 CAB HAB2 107.238 1.50 -F43 CAB CBB CCB 113.560 3.00 -F43 CAB CBB HBB1 108.868 1.50 -F43 CAB CBB HBB2 108.868 1.50 -F43 CCB CBB HBB1 108.600 1.50 -F43 CCB CBB HBB2 108.600 1.50 -F43 HBB1 CBB HBB2 107.539 1.50 -F43 CBB CCB ODB 118.035 1.95 -F43 CBB CCB OEB 118.035 1.95 -F43 ODB CCB OEB 123.930 1.82 -F43 C1C NC C4C 108.295 1.50 -F43 C4B CHC C1C 124.283 3.00 -F43 C4B CHC HHC 117.859 2.75 -F43 C1C CHC HHC 117.859 2.75 -F43 NC C1C CHC 123.425 3.00 -F43 NC C1C C2C 113.183 1.78 -F43 CHC C1C C2C 123.392 3.00 -F43 C1C C2C C3C 101.953 1.50 -F43 C1C C2C C5C 111.549 3.00 -F43 C1C C2C H2C 111.033 3.00 -F43 C3C C2C C5C 113.530 3.00 -F43 C3C C2C H2C 109.667 3.00 -F43 C5C C2C H2C 108.346 3.00 -F43 C2C C3C C4C 101.706 1.50 -F43 C2C C3C C8C 114.087 3.00 -F43 C2C C3C H3C 109.518 3.00 -F43 C4C C3C C8C 113.181 3.00 -F43 C4C C3C H3C 109.880 3.00 -F43 C8C C3C H3C 109.079 1.50 -F43 NC C4C C3C 111.997 1.50 -F43 NC C4C CHD 124.332 3.00 -F43 C3C C4C CHD 123.671 3.00 -F43 C2C C5C C6C 112.827 3.00 -F43 C2C C5C H5C1 108.626 1.50 -F43 C2C C5C H5C2 108.626 1.50 -F43 C6C C5C H5C1 108.667 1.50 -F43 C6C C5C H5C2 108.667 1.50 -F43 H5C1 C5C H5C2 107.554 1.50 -F43 C5C C6C O7C 117.000 3.00 -F43 C5C C6C O8C 117.000 3.00 -F43 O7C C6C O8C 125.999 3.00 -F43 C3C C8C C9C 114.776 1.50 -F43 C3C C8C H8C1 108.741 1.50 -F43 C3C C8C H8C2 108.741 1.50 -F43 C9C C8C H8C1 108.901 1.50 -F43 C9C C8C H8C2 108.901 1.50 -F43 H8C1 C8C H8C2 107.711 1.50 -F43 C8C C9C CAC 113.560 3.00 -F43 C8C C9C H9C1 108.907 1.50 -F43 C8C C9C H9C2 108.907 1.50 -F43 CAC C9C H9C1 108.600 1.50 -F43 CAC C9C H9C2 108.600 1.50 -F43 H9C1 C9C H9C2 107.539 1.50 -F43 C9C CAC OBC 118.035 1.95 -F43 C9C CAC OCC 118.035 1.95 -F43 OBC CAC OCC 123.930 1.82 -F43 C1D ND C4D 107.645 1.50 -F43 C4C CHD C7D 123.417 3.00 -F43 C4C CHD C1D 118.881 3.00 -F43 C7D CHD C1D 117.702 2.75 -F43 C6D C5D C2D 111.389 3.00 -F43 C6D C5D H5D1 109.634 1.50 -F43 C6D C5D H5D2 109.634 1.50 -F43 C2D C5D H5D1 109.623 1.50 -F43 C2D C5D H5D2 109.623 1.50 -F43 H5D1 C5D H5D2 107.802 1.50 -F43 C5D C6D C7D 114.195 2.41 -F43 C5D C6D H6D1 108.678 1.50 -F43 C5D C6D H6D2 108.678 1.50 -F43 C7D C6D H6D1 108.956 1.50 -F43 C7D C6D H6D2 108.956 1.50 -F43 H6D1 C6D H6D2 107.557 1.62 -F43 CHD C7D C6D 118.610 3.00 -F43 CHD C7D O8D 121.177 1.77 -F43 C6D C7D O8D 120.212 1.50 -F43 CAD C9D C3D 112.827 3.00 -F43 CAD C9D H9D1 108.667 1.50 -F43 CAD C9D H9D2 108.667 1.50 -F43 C3D C9D H9D1 108.631 1.50 -F43 C3D C9D H9D2 108.631 1.50 -F43 H9D1 C9D H9D2 107.733 1.50 -F43 C9D CAD OBD 117.000 3.00 -F43 C9D CAD OCD 117.000 3.00 -F43 OBD CAD OCD 125.999 3.00 -F43 ND C1D CHD 124.079 3.00 -F43 ND C1D C2D 114.326 2.49 -F43 CHD C1D C2D 121.595 3.00 -F43 C5D C2D C1D 109.251 3.00 -F43 C5D C2D C3D 114.648 3.00 -F43 C5D C2D H2D 108.414 2.16 -F43 C1D C2D C3D 102.121 3.00 -F43 C1D C2D H2D 107.201 1.50 -F43 C3D C2D H2D 108.129 1.50 -F43 C9D C3D C2D 115.715 3.00 -F43 C9D C3D C4D 113.530 3.00 -F43 C9D C3D H3D 108.224 2.51 -F43 C2D C3D C4D 104.071 2.36 -F43 C2D C3D H3D 108.361 1.50 -F43 C4D C3D H3D 108.340 1.99 -F43 CHA C4D ND 110.055 3.00 -F43 CHA C4D C3D 118.538 3.00 -F43 CHA C4D H4D 109.175 1.50 -F43 ND C4D C3D 104.755 3.00 -F43 ND C4D H4D 108.777 1.50 -F43 C3D C4D H4D 108.931 3.00 -F43 NA NI NB 90.0 5.0 -F43 NA NI NC 180.0 5.0 -F43 NA NI ND 90.0 5.0 -F43 NB NI NC 90.0 5.0 -F43 NB NI ND 180.0 5.0 -F43 NC NI ND 90.0 5.0 +F43 NI NA C1A 125.9360 5.0 +F43 NI NA C4A 125.9360 5.0 +F43 NI NB C1B 126.0560 5.0 +F43 NI NB C4B 126.0560 5.0 +F43 NI NC C1C 125.8525 5.0 +F43 NI NC C4C 125.8525 5.0 +F43 NI ND C1D 126.1775 5.0 +F43 NI ND C4D 126.1775 5.0 +F43 C1A NA C4A 108.128 3.00 +F43 C1A CHA C4D 112.855 3.00 +F43 C1A CHA HHA1 109.451 1.50 +F43 C1A CHA HHA2 109.451 1.50 +F43 C4D CHA HHA1 109.047 1.50 +F43 C4D CHA HHA2 109.047 1.50 +F43 HHA1 CHA HHA2 107.466 1.50 +F43 NA C1A CHA 123.357 3.00 +F43 NA C1A C2A 114.010 2.95 +F43 CHA C1A C2A 122.633 3.00 +F43 C1A C2A C3A 103.889 3.00 +F43 C1A C2A C5A 111.549 3.00 +F43 C1A C2A C9A 111.549 3.00 +F43 C3A C2A C5A 111.777 3.00 +F43 C3A C2A C9A 112.967 3.00 +F43 C5A C2A C9A 110.778 1.50 +F43 C2A C3A C4A 104.595 3.00 +F43 C2A C3A CAA 113.530 3.00 +F43 C2A C3A H3A 107.215 1.50 +F43 C4A C3A CAA 115.458 3.00 +F43 C4A C3A H3A 107.700 2.40 +F43 CAA C3A H3A 107.860 2.04 +F43 NA C4A C3A 104.755 3.00 +F43 NA C4A CHB 110.055 3.00 +F43 NA C4A H4A 110.121 1.50 +F43 C3A C4A CHB 113.530 3.00 +F43 C3A C4A H4A 110.152 2.22 +F43 CHB C4A H4A 108.531 2.84 +F43 C2A C5A C6A 115.438 2.39 +F43 C2A C5A H5A1 108.418 1.50 +F43 C2A C5A H5A2 108.418 1.50 +F43 C6A C5A H5A1 108.462 1.50 +F43 C6A C5A H5A2 108.462 1.50 +F43 H5A1 C5A H5A2 107.490 1.50 +F43 C5A C6A O7A 121.175 2.80 +F43 C5A C6A N8A 116.762 3.00 +F43 O7A C6A N8A 122.063 1.50 +F43 C6A N8A H8A1 119.975 1.50 +F43 C6A N8A H8A2 119.975 1.50 +F43 H8A1 N8A H8A2 120.050 3.00 +F43 C2A C9A H9A1 109.463 1.50 +F43 C2A C9A H9A2 109.463 1.50 +F43 C2A C9A H9A3 109.463 1.50 +F43 H9A1 C9A H9A2 109.332 1.58 +F43 H9A1 C9A H9A3 109.332 1.58 +F43 H9A2 C9A H9A3 109.332 1.58 +F43 C3A CAA CBA 113.680 2.22 +F43 C3A CAA HAA1 108.584 1.50 +F43 C3A CAA HAA2 108.584 1.50 +F43 CBA CAA HAA1 108.901 1.50 +F43 CBA CAA HAA2 108.901 1.50 +F43 HAA1 CAA HAA2 107.711 1.50 +F43 CAA CBA CCA 113.560 3.00 +F43 CAA CBA HBA1 108.907 1.50 +F43 CAA CBA HBA2 108.907 1.50 +F43 CCA CBA HBA1 108.600 1.50 +F43 CCA CBA HBA2 108.600 1.50 +F43 HBA1 CBA HBA2 107.539 1.50 +F43 CBA CCA ODA 118.035 1.95 +F43 CBA CCA OEA 118.035 1.95 +F43 ODA CCA OEA 123.930 1.82 +F43 C1B NB C4B 107.888 3.00 +F43 C4A CHB C1B 119.045 3.00 +F43 C4A CHB HHB1 109.243 1.50 +F43 C4A CHB HHB2 109.243 1.50 +F43 C1B CHB HHB1 108.255 1.50 +F43 C1B CHB HHB2 108.255 1.50 +F43 HHB1 CHB HHB2 107.086 1.50 +F43 NB C1B CHB 109.318 2.92 +F43 NB C1B C2B 104.598 1.76 +F43 NB C1B N5B 112.189 3.00 +F43 CHB C1B C2B 115.105 3.00 +F43 CHB C1B N5B 111.721 1.50 +F43 C2B C1B N5B 103.112 1.50 +F43 C1B C2B C3B 104.207 3.00 +F43 C1B C2B C8B 104.797 3.00 +F43 C1B C2B C9B 115.424 1.50 +F43 C3B C2B C8B 116.206 3.00 +F43 C3B C2B C9B 113.988 1.50 +F43 C8B C2B C9B 110.913 1.50 +F43 C2B C3B C4B 103.456 3.00 +F43 C2B C3B CAB 114.165 3.00 +F43 C2B C3B H3B 108.031 2.18 +F43 C4B C3B CAB 111.549 3.00 +F43 C4B C3B H3B 110.301 3.00 +F43 CAB C3B H3B 107.866 2.18 +F43 NB C4B C3B 113.240 2.95 +F43 NB C4B CHC 124.145 3.00 +F43 C3B C4B CHC 122.616 3.00 +F43 C1B N5B C6B 113.028 1.50 +F43 C1B N5B H5B 123.866 3.00 +F43 C6B N5B H5B 123.106 1.50 +F43 N5B C6B O7B 124.662 1.50 +F43 N5B C6B C8B 108.591 1.50 +F43 O7B C6B C8B 126.747 1.50 +F43 C2B C8B C6B 103.456 3.00 +F43 C2B C8B H8B1 110.354 1.50 +F43 C2B C8B H8B2 110.354 1.50 +F43 C6B C8B H8B1 110.552 1.50 +F43 C6B C8B H8B2 110.552 1.50 +F43 H8B1 C8B H8B2 108.834 1.85 +F43 C2B C9B H9B1 109.854 1.50 +F43 C2B C9B H9B2 109.854 1.50 +F43 C2B C9B H9B3 109.854 1.50 +F43 H9B1 C9B H9B2 109.245 3.00 +F43 H9B1 C9B H9B3 109.245 3.00 +F43 H9B2 C9B H9B3 109.245 3.00 +F43 C3B CAB CBB 113.970 3.00 +F43 C3B CAB HAB1 108.487 1.50 +F43 C3B CAB HAB2 108.487 1.50 +F43 CBB CAB HAB1 108.714 1.50 +F43 CBB CAB HAB2 108.714 1.50 +F43 HAB1 CAB HAB2 107.238 1.50 +F43 CAB CBB CCB 113.560 3.00 +F43 CAB CBB HBB1 108.868 1.50 +F43 CAB CBB HBB2 108.868 1.50 +F43 CCB CBB HBB1 108.600 1.50 +F43 CCB CBB HBB2 108.600 1.50 +F43 HBB1 CBB HBB2 107.539 1.50 +F43 CBB CCB ODB 118.035 1.95 +F43 CBB CCB OEB 118.035 1.95 +F43 ODB CCB OEB 123.930 1.82 +F43 C1C NC C4C 108.295 1.50 +F43 C4B CHC C1C 124.283 3.00 +F43 C4B CHC HHC 117.859 2.75 +F43 C1C CHC HHC 117.859 2.75 +F43 NC C1C CHC 123.425 3.00 +F43 NC C1C C2C 113.183 1.78 +F43 CHC C1C C2C 123.392 3.00 +F43 C1C C2C C3C 101.953 1.50 +F43 C1C C2C C5C 111.549 3.00 +F43 C1C C2C H2C 111.033 3.00 +F43 C3C C2C C5C 113.530 3.00 +F43 C3C C2C H2C 109.667 3.00 +F43 C5C C2C H2C 108.346 3.00 +F43 C2C C3C C4C 101.706 1.50 +F43 C2C C3C C8C 114.087 3.00 +F43 C2C C3C H3C 109.518 3.00 +F43 C4C C3C C8C 113.181 3.00 +F43 C4C C3C H3C 109.880 3.00 +F43 C8C C3C H3C 109.079 1.50 +F43 NC C4C C3C 111.997 1.50 +F43 NC C4C CHD 124.332 3.00 +F43 C3C C4C CHD 123.671 3.00 +F43 C2C C5C C6C 112.827 3.00 +F43 C2C C5C H5C1 108.626 1.50 +F43 C2C C5C H5C2 108.626 1.50 +F43 C6C C5C H5C1 108.667 1.50 +F43 C6C C5C H5C2 108.667 1.50 +F43 H5C1 C5C H5C2 107.554 1.50 +F43 C5C C6C O7C 117.000 3.00 +F43 C5C C6C O8C 117.000 3.00 +F43 O7C C6C O8C 125.999 3.00 +F43 C3C C8C C9C 114.776 1.50 +F43 C3C C8C H8C1 108.741 1.50 +F43 C3C C8C H8C2 108.741 1.50 +F43 C9C C8C H8C1 108.901 1.50 +F43 C9C C8C H8C2 108.901 1.50 +F43 H8C1 C8C H8C2 107.711 1.50 +F43 C8C C9C CAC 113.560 3.00 +F43 C8C C9C H9C1 108.907 1.50 +F43 C8C C9C H9C2 108.907 1.50 +F43 CAC C9C H9C1 108.600 1.50 +F43 CAC C9C H9C2 108.600 1.50 +F43 H9C1 C9C H9C2 107.539 1.50 +F43 C9C CAC OBC 118.035 1.95 +F43 C9C CAC OCC 118.035 1.95 +F43 OBC CAC OCC 123.930 1.82 +F43 C1D ND C4D 107.645 1.50 +F43 C4C CHD C7D 123.417 3.00 +F43 C4C CHD C1D 118.881 3.00 +F43 C7D CHD C1D 117.702 2.75 +F43 C6D C5D C2D 111.389 3.00 +F43 C6D C5D H5D1 109.634 1.50 +F43 C6D C5D H5D2 109.634 1.50 +F43 C2D C5D H5D1 109.623 1.50 +F43 C2D C5D H5D2 109.623 1.50 +F43 H5D1 C5D H5D2 107.802 1.50 +F43 C5D C6D C7D 114.195 2.41 +F43 C5D C6D H6D1 108.678 1.50 +F43 C5D C6D H6D2 108.678 1.50 +F43 C7D C6D H6D1 108.956 1.50 +F43 C7D C6D H6D2 108.956 1.50 +F43 H6D1 C6D H6D2 107.557 1.62 +F43 CHD C7D C6D 118.610 3.00 +F43 CHD C7D O8D 121.177 1.77 +F43 C6D C7D O8D 120.212 1.50 +F43 CAD C9D C3D 112.827 3.00 +F43 CAD C9D H9D1 108.667 1.50 +F43 CAD C9D H9D2 108.667 1.50 +F43 C3D C9D H9D1 108.631 1.50 +F43 C3D C9D H9D2 108.631 1.50 +F43 H9D1 C9D H9D2 107.733 1.50 +F43 C9D CAD OBD 117.000 3.00 +F43 C9D CAD OCD 117.000 3.00 +F43 OBD CAD OCD 125.999 3.00 +F43 ND C1D CHD 124.079 3.00 +F43 ND C1D C2D 114.326 2.49 +F43 CHD C1D C2D 121.595 3.00 +F43 C5D C2D C1D 109.251 3.00 +F43 C5D C2D C3D 114.648 3.00 +F43 C5D C2D H2D 108.414 2.16 +F43 C1D C2D C3D 102.121 3.00 +F43 C1D C2D H2D 107.201 1.50 +F43 C3D C2D H2D 108.129 1.50 +F43 C9D C3D C2D 115.715 3.00 +F43 C9D C3D C4D 113.530 3.00 +F43 C9D C3D H3D 108.224 2.51 +F43 C2D C3D C4D 104.071 2.36 +F43 C2D C3D H3D 108.361 1.50 +F43 C4D C3D H3D 108.340 1.99 +F43 CHA C4D ND 110.055 3.00 +F43 CHA C4D C3D 118.538 3.00 +F43 CHA C4D H4D 109.175 1.50 +F43 ND C4D C3D 104.755 3.00 +F43 ND C4D H4D 108.777 1.50 +F43 C3D C4D H4D 108.931 3.00 +F43 NA NI NB 90.0 5.0 +F43 NA NI NC 180.0 5.0 +F43 NA NI ND 90.0 5.0 +F43 NB NI NC 90.0 5.0 +F43 NB NI ND 180.0 5.0 +F43 NC NI ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -734,67 +741,60 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F43 sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -F43 sp2_sp3_47 C1A NA C4A CHB 120.000 20.0 6 -F43 sp3_sp3_136 C3A CAA CBA CCA 180.000 10.0 3 -F43 sp2_sp3_62 ODA CCA CBA CAA 120.000 20.0 6 -F43 sp2_sp3_8 C4B NB C1B CHB 120.000 20.0 6 -F43 sp2_sp2_19 C3B C4B NB C1B 0.000 5.0 1 -F43 sp3_sp3_145 NB C1B CHB C4A 180.000 10.0 3 -F43 sp3_sp3_24 CHB C1B C2B C9B 60.000 10.0 3 -F43 sp2_sp3_69 C6B N5B C1B CHB -120.000 20.0 6 -F43 sp3_sp3_35 C9B C2B C3B CAB -60.000 10.0 3 -F43 sp3_sp3_43 C9B C2B C8B C6B 60.000 10.0 3 -F43 sp3_sp3_154 C1B C2B C9B H9B1 180.000 10.0 3 -F43 sp2_sp3_50 NA C1A CHA C4D -90.000 20.0 6 -F43 sp3_sp3_91 ND C4D CHA C1A 180.000 10.0 3 -F43 sp2_sp3_14 CHC C4B C3B CAB -60.000 20.0 6 -F43 sp3_sp3_163 C2B C3B CAB CBB 180.000 10.0 3 -F43 sp2_sp2_21 C3B C4B CHC C1C 180.000 5.0 2 -F43 sp2_sp2_24 NB C4B CHC HHC 180.000 5.0 2 -F43 sp2_sp2_3 C8B C6B N5B C1B 0.000 5.0 1 -F43 sp2_sp2_6 O7B C6B N5B H5B 0.000 5.0 1 -F43 sp2_sp3_19 O7B C6B C8B C2B 180.000 20.0 6 -F43 sp3_sp3_172 C3B CAB CBB CCB 180.000 10.0 3 -F43 sp2_sp3_74 ODB CCB CBB CAB 120.000 20.0 6 -F43 sp2_sp3_5 CHA C1A C2A C5A -60.000 20.0 6 -F43 sp2_sp2_7 C2C C1C NC C4C 0.000 5.0 1 -F43 sp2_sp2_25 C3C C4C NC C1C 0.000 5.0 1 -F43 sp2_sp2_27 C2C C1C CHC C4B 180.000 5.0 2 -F43 sp2_sp2_30 NC C1C CHC HHC 180.000 5.0 2 -F43 sp2_sp3_26 CHC C1C C2C C5C -60.000 20.0 6 -F43 sp3_sp3_50 C5C C2C C3C C8C 60.000 10.0 3 -F43 sp3_sp3_181 C1C C2C C5C C6C 180.000 10.0 3 -F43 sp2_sp3_29 NC C4C C3C C8C 120.000 20.0 6 -F43 sp3_sp3_190 C2C C3C C8C C9C 180.000 10.0 3 -F43 sp2_sp2_31 C3C C4C CHD C7D 180.000 5.0 2 -F43 sp2_sp2_34 NC C4C CHD C1D 180.000 5.0 2 -F43 sp2_sp3_80 O7C C6C C5C C2C 120.000 20.0 6 -F43 sp3_sp3_115 C5A C2A C9A H9A1 -60.000 10.0 3 -F43 sp3_sp3_5 C5A C2A C3A CAA 60.000 10.0 3 -F43 sp3_sp3_106 C9A C2A C5A C6A -60.000 10.0 3 -F43 sp3_sp3_199 C3C C8C C9C CAC 180.000 10.0 3 -F43 sp2_sp3_86 OBC CAC C9C C8C 120.000 20.0 6 -F43 sp2_sp2_9 C2D C1D ND C4D 0.000 5.0 1 -F43 sp2_sp3_92 C1D ND C4D CHA 120.000 20.0 6 -F43 sp2_sp2_11 C6D C7D CHD C1D 0.000 5.0 1 -F43 sp2_sp2_14 O8D C7D CHD C4C 0.000 5.0 1 -F43 sp2_sp2_35 C2D C1D CHD C7D 0.000 5.0 1 -F43 sp2_sp2_38 ND C1D CHD C4C 0.000 5.0 1 -F43 sp3_sp3_73 C2D C5D C6D C7D 60.000 10.0 3 -F43 sp3_sp3_82 C1D C2D C5D C6D -60.000 10.0 3 -F43 sp3_sp3_118 C2A C3A CAA CBA 180.000 10.0 3 -F43 sp3_sp3_14 CAA C3A C4A CHB -60.000 10.0 3 -F43 sp2_sp3_43 O8D C7D C6D C5D 180.000 20.0 6 -F43 sp2_sp3_95 OBD CAD C9D C3D 120.000 20.0 6 -F43 sp3_sp3_208 C2D C3D C9D CAD 180.000 10.0 3 -F43 sp2_sp3_35 ND C1D C2D C5D 120.000 20.0 6 -F43 sp3_sp3_59 C5D C2D C3D C9D 60.000 10.0 3 -F43 sp3_sp3_68 C9D C3D C4D CHA -60.000 10.0 3 -F43 sp3_sp3_127 NA C4A CHB C1B 180.000 10.0 3 -F43 sp2_sp3_56 O7A C6A C5A C2A 120.000 20.0 6 -F43 sp2_sp2_15 C5A C6A N8A H8A1 180.000 5.0 2 -F43 sp2_sp2_18 O7A C6A N8A H8A2 180.000 5.0 2 +F43 sp2_sp2_1 CHA C1A NA C4A 180.000 5.0 1 +F43 sp2_sp3_1 C1A NA C4A CHB 120.000 20.0 6 +F43 sp3_sp3_1 C3A CAA CBA CCA 180.000 10.0 3 +F43 sp2_sp3_2 ODA CCA CBA CAA 120.000 20.0 6 +F43 sp2_sp3_3 C4B NB C1B CHB 120.000 20.0 6 +F43 sp2_sp2_2 CHC C4B NB C1B 180.000 5.0 1 +F43 sp3_sp3_2 NB C1B CHB C4A 180.000 10.0 3 +F43 sp3_sp3_3 CHB C1B C2B C9B 60.000 10.0 3 +F43 sp2_sp3_4 C6B N5B C1B CHB -120.000 20.0 6 +F43 sp3_sp3_4 C9B C2B C3B CAB -60.000 10.0 3 +F43 sp3_sp3_5 C9B C2B C8B C6B 60.000 10.0 3 +F43 sp3_sp3_6 C1B C2B C9B H9B1 180.000 10.0 3 +F43 sp2_sp3_5 NA C1A CHA C4D -90.000 20.0 6 +F43 sp3_sp3_7 ND C4D CHA C1A 180.000 10.0 3 +F43 sp2_sp3_6 CHC C4B C3B CAB -60.000 20.0 6 +F43 sp3_sp3_8 C2B C3B CAB CBB 180.000 10.0 3 +F43 sp2_sp2_3 NB C4B CHC C1C 0.000 5.0 2 +F43 sp2_sp2_4 O7B C6B N5B C1B 180.000 5.0 1 +F43 sp2_sp3_7 O7B C6B C8B C2B 180.000 20.0 6 +F43 sp3_sp3_9 C3B CAB CBB CCB 180.000 10.0 3 +F43 sp2_sp3_8 ODB CCB CBB CAB 120.000 20.0 6 +F43 sp2_sp3_9 CHA C1A C2A C5A -60.000 20.0 6 +F43 sp2_sp2_5 CHC C1C NC C4C 180.000 5.0 1 +F43 sp2_sp2_6 C3C C4C NC C1C 0.000 5.0 1 +F43 sp2_sp2_7 NC C1C CHC C4B 0.000 5.0 2 +F43 sp2_sp3_10 CHC C1C C2C C5C -60.000 20.0 6 +F43 sp3_sp3_10 C5C C2C C3C C8C 60.000 10.0 3 +F43 sp3_sp3_11 C1C C2C C5C C6C 180.000 10.0 3 +F43 sp2_sp3_11 NC C4C C3C C8C 120.000 20.0 6 +F43 sp3_sp3_12 C2C C3C C8C C9C 180.000 10.0 3 +F43 sp2_sp2_8 NC C4C CHD C7D 0.000 5.0 2 +F43 sp2_sp3_12 O7C C6C C5C C2C 120.000 20.0 6 +F43 sp3_sp3_13 C5A C2A C9A H9A1 -60.000 10.0 3 +F43 sp3_sp3_14 C5A C2A C3A CAA 60.000 10.0 3 +F43 sp3_sp3_15 C9A C2A C5A C6A -60.000 10.0 3 +F43 sp3_sp3_16 C3C C8C C9C CAC 180.000 10.0 3 +F43 sp2_sp3_13 OBC CAC C9C C8C 120.000 20.0 6 +F43 sp2_sp2_9 CHD C1D ND C4D 180.000 5.0 1 +F43 sp2_sp3_14 C1D ND C4D CHA 120.000 20.0 6 +F43 sp2_sp2_10 O8D C7D CHD C4C 0.000 5.0 1 +F43 sp2_sp2_11 ND C1D CHD C4C 0.000 5.0 1 +F43 sp3_sp3_17 C2D C5D C6D C7D 60.000 10.0 3 +F43 sp3_sp3_18 C1D C2D C5D C6D -60.000 10.0 3 +F43 sp3_sp3_19 C2A C3A CAA CBA 180.000 10.0 3 +F43 sp3_sp3_20 CAA C3A C4A CHB -60.000 10.0 3 +F43 sp2_sp3_15 O8D C7D C6D C5D 180.000 20.0 6 +F43 sp2_sp3_16 OBD CAD C9D C3D 120.000 20.0 6 +F43 sp3_sp3_21 C2D C3D C9D CAD 180.000 10.0 3 +F43 sp2_sp3_17 ND C1D C2D C5D 120.000 20.0 6 +F43 sp3_sp3_22 C5D C2D C3D C9D 60.000 10.0 3 +F43 sp3_sp3_23 C9D C3D C4D CHA -60.000 10.0 3 +F43 sp3_sp3_24 NA C4A CHB C1B 180.000 10.0 3 +F43 sp2_sp3_18 O7A C6A C5A C2A 120.000 20.0 6 +F43 sp2_sp2_12 C5A C6A N8A H8A1 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -821,6 +821,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +F43 plan-18 NI 0.060 +F43 plan-18 NA 0.060 +F43 plan-18 C1A 0.060 +F43 plan-18 C4A 0.060 +F43 plan-19 NI 0.060 +F43 plan-19 NB 0.060 +F43 plan-19 C1B 0.060 +F43 plan-19 C4B 0.060 +F43 plan-20 NI 0.060 +F43 plan-20 NC 0.060 +F43 plan-20 C1C 0.060 +F43 plan-20 C4C 0.060 +F43 plan-21 NI 0.060 +F43 plan-21 ND 0.060 +F43 plan-21 C1D 0.060 +F43 plan-21 C4D 0.060 F43 plan-1 C1A 0.020 F43 plan-1 C2A 0.020 F43 plan-1 CHA 0.020 @@ -932,14 +948,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F43 acedrg 287 "dictionary generator" -F43 acedrg_database 12 "data source" -F43 rdkit 2019.09.1 "Chemoinformatics tool" -F43 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F43 servalcat 0.4.62 'optimization tool' +F43 acedrg 311 'dictionary generator' +F43 'acedrg_database' 12 'data source' +F43 rdkit 2019.09.1 'Chemoinformatics tool' +F43 servalcat 0.4.93 'optimization tool' +F43 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F4S.cif b/f/F4S.cif index c892b789f7..3fe81bfd8e 100644 --- a/f/F4S.cif +++ b/f/F4S.cif @@ -13,19 +13,20 @@ data_comp_F4S loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F4S S1 S S -2.00 11.421 -0.504 19.035 -F4S FE1 FE FE 0.00 11.663 -1.793 17.169 -F4S S2 S S -2.00 13.778 -1.580 16.372 -F4S FE2 FE FE 0.00 13.512 -1.306 18.609 -F4S S3 S S -2.00 13.779 -3.312 19.659 -F4S FE3 FE FE 0.00 14.655 -3.314 17.565 -F4S FE4 FE FE 0.00 11.590 -2.729 19.505 +F4S S1 S1 S S -2.00 11.421 -0.504 19.035 +F4S FE1 FE1 FE FE 0.00 11.663 -1.793 17.170 +F4S S2 S2 S S -2.00 13.778 -1.580 16.372 +F4S FE2 FE2 FE FE 0.00 13.512 -1.306 18.609 +F4S S3 S3 S S -2.00 13.779 -3.312 19.659 +F4S FE3 FE3 FE FE 0.00 14.655 -3.314 17.565 +F4S FE4 FE4 FE FE 0.00 11.590 -2.729 19.505 loop_ _chem_comp_bond.comp_id @@ -51,11 +52,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F4S acedrg 302 'dictionary generator' +F4S acedrg 311 'dictionary generator' F4S 'acedrg_database' 12 'data source' F4S rdkit 2019.09.1 'Chemoinformatics tool' -F4S servalcat 0.4.92 'optimization tool' -F4S metalCoord 0.1.51 'metal coordination analysis' +F4S metalCoord 0.1.63 'metal coordination analysis' +F4S servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -64,9 +65,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F4S S1 FE1 S2 109.495 7.609 -F4S S1 FE2 S2 109.495 7.609 -F4S S1 FE2 S3 109.495 7.609 -F4S S2 FE2 S3 109.495 7.609 -F4S S2 FE3 S3 109.495 7.609 -F4S S1 FE4 S3 109.495 7.609 +F4S S1 FE1 S2 109.5 7.61 +F4S S1 FE2 S2 109.5 7.61 +F4S S1 FE2 S3 109.5 7.61 +F4S S2 FE2 S3 109.5 7.61 +F4S S2 FE3 S3 109.5 7.61 +F4S S1 FE4 S3 109.5 7.61 diff --git a/f/F5I.cif b/f/F5I.cif index 8432151c94..c00ed81f89 100644 --- a/f/F5I.cif +++ b/f/F5I.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level F5I F5I "cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)" NON-POLYMER 24 12 . data_comp_F5I - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,32 +20,32 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F5I RH1 RH1 RH RH 4.00 41.452 -8.922 0.422 -F5I RH2 RH2 RH RH 4.00 40.098 -10.625 1.759 -F5I C2 C2 C CH3 0 38.382 -6.960 3.171 -F5I O2 O2 O OC -1 39.091 -9.235 2.940 -F5I C4 C4 C CH3 0 37.938 -10.263 -1.953 -F5I O4 O4 O O -1 41.091 -12.097 0.671 -F5I O1 O1 O OC -1 40.434 -7.594 2.111 -F5I O3 O3 O O -1 42.480 -10.162 -1.211 -F5I O5 O5 O O -1 41.580 -10.744 3.213 -F5I O6 O6 O O -1 43.406 -8.920 1.625 -F5I O7 O7 O OC -1 39.549 -8.877 -0.849 -F5I O8 O8 O OC -1 38.561 -10.549 0.343 -F5I C1 C1 C CH1 0 39.085 -7.950 2.349 -F5I C3 C3 C CH1 0 39.005 -10.179 -0.951 -F5I H1 H1 H H 0 38.400 -6.099 2.723 -F5I H2 H2 H H 0 38.821 -6.887 4.034 -F5I H3 H3 H H 0 37.461 -7.241 3.296 -F5I H4 H4 H H 0 38.291 -10.010 -2.821 -F5I H5 H5 H H 0 37.217 -9.661 -1.707 -F5I H6 H6 H H 0 37.603 -11.173 -1.991 -F5I H7 H7 H H 0 40.511 -12.637 0.321 -F5I H8 H8 H H 0 41.999 -10.146 -1.931 -F5I H9 H9 H H 0 41.217 -10.898 3.984 -F5I H10 H10 H H 0 43.244 -8.671 2.439 -F5I H11 H11 H H 0 38.623 -8.008 1.495 -F5I H12 H12 H H 0 39.716 -10.787 -1.221 +F5I RH1 RH1 RH RH 4.00 41.179 -8.790 0.595 +F5I RH2 RH2 RH RH 4.00 40.233 -10.677 1.453 +F5I C2 C2 C CH3 0 38.857 -7.151 3.726 +F5I O2 O2 O OC -1 39.843 -9.208 2.987 +F5I C4 C4 C CH3 0 37.703 -10.391 -1.849 +F5I O4 O4 O O -1 40.661 -12.215 0.082 +F5I O1 O1 O OC -1 39.392 -7.605 1.434 +F5I O3 O3 O O -1 42.976 -9.947 -0.253 +F5I O5 O5 O O -1 42.052 -11.060 2.411 +F5I O6 O6 O O -1 42.516 -7.967 2.288 +F5I O7 O7 O OC -1 39.858 -9.618 -1.152 +F5I O8 O8 O OC -1 38.380 -10.337 0.448 +F5I C1 C1 C CH1 0 38.953 -8.156 2.662 +F5I C3 C3 C CH1 0 38.485 -9.704 -0.817 +F5I H1 H1 H H 0 38.224 -6.464 3.463 +F5I H2 H2 H H 0 39.730 -6.752 3.871 +F5I H3 H3 H H 0 38.554 -7.577 4.544 +F5I H4 H4 H H 0 38.044 -11.293 -1.965 +F5I H5 H5 H H 0 37.777 -9.905 -2.687 +F5I H6 H6 H H 0 36.772 -10.428 -1.576 +F5I H7 H7 H H 0 39.920 -12.530 -0.239 +F5I H8 H8 H H 0 42.693 -10.587 -0.763 +F5I H9 H9 H H 0 41.900 -11.362 3.208 +F5I H10 H10 H H 0 42.031 -7.524 2.852 +F5I H11 H11 H H 0 38.068 -8.536 2.526 +F5I H12 H12 H H 0 38.138 -8.799 -0.732 loop_ _chem_comp_acedrg.comp_id @@ -87,14 +86,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F5I O7 RH1 SING n 2.29 0.16 2.29 0.16 -F5I O3 RH1 SING n 2.29 0.16 2.29 0.16 -F5I O8 RH2 SING n 2.08 0.05 2.08 0.05 -F5I O4 RH2 SING n 2.08 0.05 2.08 0.05 -F5I RH1 O1 SING n 2.29 0.16 2.29 0.16 -F5I RH1 O6 SING n 2.29 0.16 2.29 0.16 -F5I RH2 O2 SING n 2.08 0.05 2.08 0.05 -F5I RH2 O5 SING n 2.08 0.05 2.08 0.05 +F5I O7 RH1 SINGLE n 2.29 0.16 2.29 0.16 +F5I O3 RH1 SINGLE n 2.29 0.16 2.29 0.16 +F5I O8 RH2 SINGLE n 2.09 0.08 2.09 0.08 +F5I O4 RH2 SINGLE n 2.09 0.08 2.09 0.08 +F5I RH1 O1 SINGLE n 2.29 0.16 2.29 0.16 +F5I RH1 O6 SINGLE n 2.29 0.16 2.29 0.16 +F5I RH2 O2 SINGLE n 2.09 0.08 2.09 0.08 +F5I RH2 O5 SINGLE n 2.09 0.08 2.09 0.08 F5I C4 C3 SINGLE n 1.467 0.0200 1.467 0.0200 F5I O7 C3 SINGLE n 1.416 0.0200 1.416 0.0200 F5I O8 C3 SINGLE n 1.416 0.0200 1.416 0.0200 @@ -153,12 +152,12 @@ F5I C4 C3 H12 109.125 3.00 F5I O7 C3 O8 107.236 3.00 F5I O7 C3 H12 109.287 3.00 F5I O8 C3 H12 109.287 3.00 -F5I O7 RH1 O3 90.0 5.0 -F5I O7 RH1 O1 90.0 5.0 -F5I O7 RH1 O6 180.0 5.0 -F5I O3 RH1 O1 180.0 5.0 -F5I O3 RH1 O6 90.0 5.0 +F5I O1 RH1 O7 90.0 5.0 F5I O1 RH1 O6 90.0 5.0 +F5I O1 RH1 O3 180.0 5.0 +F5I O7 RH1 O6 180.0 5.0 +F5I O7 RH1 O3 90.0 5.0 +F5I O6 RH1 O3 90.0 5.0 F5I O4 RH2 O2 180.0 5.0 F5I O4 RH2 O8 90.0 5.0 F5I O4 RH2 O5 90.0 5.0 @@ -176,8 +175,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F5I sp3_sp3_13 O1 C1 C2 H1 60.000 10.0 3 -F5I sp3_sp3_4 O7 C3 C4 H4 60.000 10.0 3 +F5I sp3_sp3_1 O1 C1 C2 H1 60.000 10.0 3 +F5I sp3_sp3_2 O7 C3 C4 H4 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -195,14 +194,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F5I acedrg 289 "dictionary generator" -F5I acedrg_database 12 "data source" -F5I rdkit 2019.09.1 "Chemoinformatics tool" -F5I servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F5I servalcat 0.4.62 'optimization tool' +F5I acedrg 311 'dictionary generator' +F5I 'acedrg_database' 12 'data source' +F5I rdkit 2019.09.1 'Chemoinformatics tool' +F5I servalcat 0.4.93 'optimization tool' +F5I metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F5T.cif b/f/F5T.cif index c09663849a..e93424a943 100644 --- a/f/F5T.cif +++ b/f/F5T.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level F5T F5T "cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II)" NON-POLYMER 28 17 . data_comp_F5T - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,36 +20,36 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F5T RH1 RH1 RH RH 4.00 12.247 4.510 19.785 -F5T RH2 RH2 RH RH 4.00 10.978 6.310 20.762 -F5T O1 O1 O OC -1 13.583 4.672 21.639 -F5T O2 O2 O OC -1 12.299 6.374 22.421 -F5T O3 O3 O O -1 11.026 4.187 17.838 -F5T O4 O4 O O -1 9.559 6.390 19.225 -F5T O0 O0 O OC -1 10.877 3.093 20.886 -F5T O9 O9 O OC -1 9.751 4.884 21.750 -F5T O7 O7 O OC -1 13.482 6.056 18.763 -F5T O8 O8 O OC -1 12.192 7.691 19.697 -F5T C1 C1 C CH1 0 13.629 6.006 22.106 -F5T C2 C2 C CH3 0 14.539 6.168 23.244 -F5T C3 C3 C CH1 0 12.660 7.170 18.465 -F5T C4 C4 C CH3 0 13.356 8.178 17.660 -F5T C5 C5 C CH1 0 10.425 3.685 22.091 -F5T C6 C6 C CT 0 9.583 2.777 22.876 -F5T F1 F1 F F 0 10.240 1.650 23.172 -F5T F2 F2 F F 0 9.205 3.349 24.026 -F5T F3 F3 F F 0 8.477 2.444 22.199 -F5T H1 H1 H H 0 10.199 4.027 18.038 -F5T H2 H2 H H 0 8.797 6.100 19.519 -F5T H3 H3 H H 0 13.948 6.574 21.385 -F5T H4 H4 H H 0 15.437 5.914 22.977 -F5T H5 H5 H H 0 14.244 5.602 23.976 -F5T H6 H6 H H 0 14.535 7.097 23.529 -F5T H7 H7 H H 0 11.895 6.855 17.954 -F5T H8 H8 H H 0 13.637 7.781 16.819 -F5T H9 H9 H H 0 14.134 8.497 18.145 -F5T H10 H10 H H 0 12.755 8.920 17.484 -F5T H11 H11 H H 0 11.200 3.912 22.633 +F5T RH1 RH1 RH RH 4.00 12.257 4.743 19.927 +F5T RH2 RH2 RH RH 4.00 11.059 6.145 20.787 +F5T O1 O1 O OC -1 13.534 4.791 21.939 +F5T O2 O2 O OC -1 12.759 6.935 21.840 +F5T O3 O3 O O -1 11.147 4.514 17.855 +F5T O4 O4 O O -1 9.238 5.619 19.857 +F5T O0 O0 O OC -1 10.765 3.280 20.915 +F5T O9 O9 O OC -1 10.485 4.954 22.466 +F5T O7 O7 O OC -1 13.629 6.226 18.979 +F5T O8 O8 O OC -1 11.591 7.273 19.021 +F5T C1 C1 C CH1 0 13.492 6.023 22.634 +F5T C2 C2 C CH3 0 14.829 6.522 22.969 +F5T C3 C3 C CH1 0 12.976 7.469 18.783 +F5T C4 C4 C CH3 0 13.244 8.037 17.458 +F5T C5 C5 C CH1 0 10.598 3.548 22.296 +F5T C6 C6 C CT 0 9.460 2.824 22.871 +F5T F1 F1 F F 0 9.663 1.501 22.826 +F5T F2 F2 F F 0 9.269 3.169 24.150 +F5T F3 F3 F F 0 8.333 3.091 22.199 +F5T H1 H1 H H 0 10.418 4.061 17.967 +F5T H2 H2 H H 0 8.576 5.905 20.336 +F5T H3 H3 H H 0 13.006 5.885 23.466 +F5T H4 H4 H H 0 15.337 6.654 22.152 +F5T H5 H5 H H 0 15.282 5.876 23.534 +F5T H6 H6 H H 0 14.748 7.367 23.442 +F5T H7 H7 H H 0 13.312 8.094 19.449 +F5T H8 H8 H H 0 12.931 7.423 16.775 +F5T H9 H9 H H 0 14.199 8.179 17.356 +F5T H10 H10 H H 0 12.778 8.885 17.372 +F5T H11 H11 H H 0 11.402 3.254 22.758 loop_ _chem_comp_acedrg.comp_id @@ -95,14 +94,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F5T O3 RH1 SING n 2.29 0.16 2.29 0.16 -F5T O7 RH1 SING n 2.29 0.16 2.29 0.16 -F5T O4 RH2 SING n 2.09 0.08 2.09 0.08 -F5T O8 RH2 SING n 2.09 0.08 2.09 0.08 -F5T RH1 O0 SING n 2.29 0.16 2.29 0.16 -F5T RH1 O1 SING n 2.29 0.16 2.29 0.16 -F5T RH2 O9 SING n 2.09 0.08 2.09 0.08 -F5T RH2 O2 SING n 2.09 0.08 2.09 0.08 +F5T O3 RH1 SINGLE n 2.29 0.16 2.29 0.16 +F5T O7 RH1 SINGLE n 2.29 0.16 2.29 0.16 +F5T O4 RH2 SINGLE n 2.09 0.08 2.09 0.08 +F5T O8 RH2 SINGLE n 2.09 0.08 2.09 0.08 +F5T RH1 O0 SINGLE n 2.29 0.16 2.29 0.16 +F5T RH1 O1 SINGLE n 2.29 0.16 2.29 0.16 +F5T RH2 O9 SINGLE n 2.09 0.08 2.09 0.08 +F5T RH2 O2 SINGLE n 2.09 0.08 2.09 0.08 F5T C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 F5T O7 C3 SINGLE n 1.416 0.0200 1.416 0.0200 F5T O8 C3 SINGLE n 1.416 0.0200 1.416 0.0200 @@ -201,9 +200,9 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F5T sp3_sp3_4 O7 C3 C4 H8 60.000 10.0 3 -F5T sp3_sp3_13 O0 C5 C6 F3 60.000 10.0 3 -F5T sp3_sp3_22 O1 C1 C2 H4 60.000 10.0 3 +F5T sp3_sp3_1 O7 C3 C4 H8 60.000 10.0 3 +F5T sp3_sp3_2 O0 C5 C6 F3 60.000 10.0 3 +F5T sp3_sp3_3 O1 C1 C2 H4 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -223,14 +222,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F5T acedrg 289 "dictionary generator" -F5T acedrg_database 12 "data source" -F5T rdkit 2019.09.1 "Chemoinformatics tool" -F5T servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F5T servalcat 0.4.62 'optimization tool' +F5T acedrg 311 'dictionary generator' +F5T 'acedrg_database' 12 'data source' +F5T rdkit 2019.09.1 'Chemoinformatics tool' +F5T servalcat 0.4.93 'optimization tool' +F5T metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F6C.cif b/f/F6C.cif index 5b7f62579d..fbfdd96446 100644 --- a/f/F6C.cif +++ b/f/F6C.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level F6C F6C "Chlorophyll F" NON-POLYMER 133 65 . data_comp_F6C - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,140 +20,140 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F6C MG MG MG MG 2.00 1.363 3.351 -8.121 -F6C CAA CAA C CH2 0 -0.262 6.767 -3.641 -F6C CAB CAB C C1 0 6.466 3.680 -10.463 -F6C CAC CAC C CH2 0 0.314 -1.282 -11.336 -F6C CAD CAD C CR5 0 -3.359 3.494 -5.823 -F6C NA NA N NRD5 -1 1.174 4.925 -6.571 -F6C CBA CBA C CH2 0 -0.325 5.885 -2.394 -F6C CBB CBB C C2 0 7.663 4.139 -10.735 -F6C CBC CBC C CH3 0 0.438 -2.526 -10.467 -F6C CBD CBD C CH1 0 -2.491 4.635 -5.285 -F6C NB NB N NRD5 0 3.340 3.867 -8.489 -F6C OBD OBD O O 0 -4.509 3.304 -5.454 -F6C CGA CGA C C 0 1.011 5.587 -1.772 -F6C CGD CGD C C 0 -3.158 5.948 -5.684 -F6C ND ND N NRD5 0 -0.500 2.687 -7.722 -F6C CED CED C CH3 0 -4.314 7.867 -4.812 -F6C CHA CHA C CR5 0 -1.140 4.443 -5.923 -F6C CHB CHB C C1 0 3.453 5.727 -6.875 -F6C CHC CHC C C1 0 3.763 2.186 -10.228 -F6C CHD CHD C C1 0 -0.766 0.798 -9.249 -F6C CMA CMA C CH3 0 2.698 7.497 -4.385 -F6C CMB CMB C C1 0 6.245 6.123 -8.148 -F6C CMC CMC C CH3 0 3.271 -0.382 -11.974 -F6C CMD CMD C CH3 0 -3.743 0.821 -7.987 -F6C OMB OMB O O 0 7.346 6.306 -8.615 -F6C C1 C1 C CH2 0 2.895 4.011 -1.974 -F6C C1A C1A C CR5 0 0.110 5.183 -5.717 -F6C C1B C1B C CR5 0 4.016 4.938 -7.924 -F6C C1C C1C C CR5 0 2.575 1.425 -10.269 -F6C C1D C1D C CR5 0 -1.275 1.672 -8.282 -F6C O1A O1A O O 0 1.528 6.244 -0.897 -F6C O1D O1D O O 0 -3.191 6.359 -6.814 -F6C C2 C2 C C1 0 3.178 2.705 -2.656 -F6C C2A C2A C CR5 0 0.518 6.179 -4.789 -F6C C2B C2B C CR5 0 5.271 5.073 -8.522 -F6C C2C C2C C CR5 0 2.321 0.300 -11.022 -F6C C2D C2D C CR5 0 -2.564 1.698 -7.715 -F6C O2A O2A O O 0 1.564 4.478 -2.317 -F6C O2D O2D O O 0 -3.704 6.564 -4.619 -F6C C3 C3 C C 0 4.352 2.091 -2.875 -F6C C3A C3A C CR5 0 1.850 6.488 -5.118 -F6C C3B C3B C CR5 0 5.375 4.028 -9.518 -F6C C3C C3C C CR5 0 1.036 -0.093 -10.753 -F6C C3D C3D C CR55 0 -2.546 2.767 -6.801 -F6C C4 C4 C CH3 0 5.732 2.604 -2.516 -F6C C4A C4A C CR5 0 2.208 5.721 -6.205 -F6C C4B C4B C CR5 0 4.170 3.320 -9.459 -F6C C4C C4C C CR5 0 0.520 0.794 -9.830 -F6C C4D C4D C CR55 0 -1.266 3.329 -6.855 -F6C C5 C5 C CH2 0 4.351 0.722 -3.536 -F6C C6 C6 C CH2 0 4.429 0.716 -5.074 -F6C C7 C7 C CH2 0 5.703 0.123 -5.728 -F6C C8 C8 C CH1 0 5.522 -0.438 -7.182 -F6C C9 C9 C CH3 0 6.329 0.379 -8.216 -F6C C10 C10 C CH2 0 5.764 -1.976 -7.353 -F6C C11 C11 C CH2 0 4.676 -2.741 -8.136 -F6C C12 C12 C CH2 0 5.126 -4.057 -8.802 -F6C C13 C13 C CH1 0 3.975 -4.978 -9.320 -F6C C14 C14 C CH3 0 3.694 -4.763 -10.825 -F6C C15 C15 C CH2 0 4.148 -6.490 -8.976 -F6C NC NC N NRD5 -1 1.472 1.722 -9.539 -F6C C16 C16 C CH2 0 3.442 -6.953 -7.688 -F6C C17 C17 C CH2 0 3.497 -8.469 -7.393 -F6C C18 C18 C CH1 0 4.185 -8.919 -6.072 -F6C C19 C19 C CH3 0 5.286 -9.973 -6.304 -F6C C20 C20 C CH3 0 3.175 -9.398 -5.009 -F6C H1 H1 H H 0 0.120 7.634 -3.388 -F6C H2 H2 H H 0 -1.175 6.958 -3.934 -F6C H3 H3 H H 0 6.285 2.946 -11.027 -F6C H4 H4 H H 0 -0.640 -1.063 -11.443 -F6C H5 H5 H H 0 0.670 -1.482 -12.232 -F6C H6 H6 H H 0 -0.764 5.036 -2.632 -F6C H7 H7 H H 0 -0.894 6.330 -1.725 -F6C H8 H8 H H 0 8.180 3.727 -11.408 -F6C H9 H9 H H 0 8.013 4.874 -10.265 -F6C H10 H10 H H 0 -0.010 -3.275 -10.902 -F6C H11 H11 H H 0 0.022 -2.361 -9.601 -F6C H12 H12 H H 0 1.379 -2.740 -10.337 -F6C H13 H13 H H 0 -2.396 4.600 -4.304 -F6C H14 H14 H H 0 -3.650 8.487 -5.156 -F6C H15 H15 H H 0 -4.652 8.194 -3.963 -F6C H16 H16 H H 0 -5.046 7.791 -5.445 -F6C H17 H17 H H 0 4.041 6.394 -6.555 -F6C H18 H18 H H 0 4.421 1.878 -10.832 -F6C H19 H19 H H 0 -1.367 0.128 -9.541 -F6C H20 H20 H H 0 3.638 7.298 -4.509 -F6C H21 H21 H H 0 2.503 7.470 -3.435 -F6C H22 H22 H H 0 2.511 8.387 -4.725 -F6C H23 H23 H H 0 5.986 6.719 -7.471 -F6C H24 H24 H H 0 3.079 -1.333 -12.015 -F6C H25 H25 H H 0 4.185 -0.266 -11.671 -F6C H26 H26 H H 0 3.175 0.003 -12.860 -F6C H27 H27 H H 0 -4.320 0.800 -7.205 -F6C H28 H28 H H 0 -3.439 -0.080 -8.189 -F6C H29 H29 H H 0 -4.240 1.172 -8.745 -F6C H30 H30 H H 0 3.553 4.685 -2.253 -F6C H31 H31 H H 0 2.959 3.897 -1.001 -F6C H32 H32 H H 0 2.402 2.262 -2.963 -F6C H33 H33 H H 0 5.674 3.476 -2.102 -F6C H34 H34 H H 0 6.273 2.674 -3.319 -F6C H35 H35 H H 0 6.158 1.991 -1.898 -F6C H36 H36 H H 0 3.533 0.252 -3.280 -F6C H37 H37 H H 0 5.097 0.199 -3.182 -F6C H38 H38 H H 0 4.322 1.640 -5.391 -F6C H39 H39 H H 0 3.645 0.213 -5.388 -F6C H40 H40 H H 0 6.042 -0.595 -5.150 -F6C H41 H41 H H 0 6.389 0.826 -5.739 -F6C H42 H42 H H 0 4.563 -0.298 -7.407 -F6C H43 H43 H H 0 6.152 0.045 -9.112 -F6C H44 H44 H H 0 7.280 0.299 -8.026 -F6C H45 H45 H H 0 6.071 1.316 -8.169 -F6C H46 H46 H H 0 5.835 -2.390 -6.465 -F6C H47 H47 H H 0 6.627 -2.115 -7.802 -F6C H48 H48 H H 0 4.314 -2.153 -8.836 -F6C H49 H49 H H 0 3.940 -2.938 -7.515 -F6C H50 H50 H H 0 5.666 -4.558 -8.152 -F6C H51 H51 H H 0 5.717 -3.830 -9.553 -F6C H52 H52 H H 0 3.153 -4.691 -8.839 -F6C H53 H53 H H 0 2.934 -5.305 -11.100 -F6C H54 H54 H H 0 4.475 -5.019 -11.345 -F6C H55 H55 H H 0 3.492 -3.826 -10.991 -F6C H56 H56 H H 0 5.106 -6.693 -8.892 -F6C H57 H57 H H 0 3.804 -7.031 -9.721 -F6C H58 H58 H H 0 2.496 -6.693 -7.745 -F6C H59 H59 H H 0 3.826 -6.458 -6.931 -F6C H60 H60 H H 0 3.950 -8.910 -8.146 -F6C H61 H61 H H 0 2.573 -8.801 -7.392 -F6C H62 H62 H H 0 4.642 -8.129 -5.684 -F6C H63 H63 H H 0 5.710 -10.199 -5.458 -F6C H64 H64 H H 0 5.956 -9.615 -6.911 -F6C H65 H65 H H 0 4.896 -10.775 -6.694 -F6C H66 H66 H H 0 2.697 -10.178 -5.338 -F6C H67 H67 H H 0 2.539 -8.687 -4.822 -F6C H68 H68 H H 0 3.645 -9.629 -4.189 +F6C MG MG MG MG 2.00 1.340 3.321 -8.102 +F6C CAA CAA C CH2 0 -0.273 6.733 -3.612 +F6C CAB CAB C C1 0 6.487 3.657 -10.396 +F6C CAC CAC C CH2 0 0.325 -1.294 -11.285 +F6C CAD CAD C CR5 0 -3.376 3.504 -5.810 +F6C NA NA N NRD5 -1 1.143 4.971 -6.600 +F6C CBA CBA C CH2 0 -0.332 5.824 -2.385 +F6C CBB CBB C C2 0 7.700 4.093 -10.634 +F6C CBC CBC C CH3 0 0.462 -2.534 -10.411 +F6C CBD CBD C CH1 0 -2.523 4.673 -5.305 +F6C NB NB N NRD5 1 3.314 3.903 -8.503 +F6C OBD OBD O O 0 -4.520 3.304 -5.428 +F6C CGA CGA C C 0 1.005 5.531 -1.763 +F6C CGD CGD C C 0 -3.199 5.976 -5.721 +F6C ND ND N NRD5 1 -0.513 2.715 -7.705 +F6C CED CED C CH3 0 -4.366 7.901 -4.879 +F6C CHA CHA C CR5 0 -1.172 4.482 -5.943 +F6C CHB CHB C C1 0 3.414 5.783 -6.905 +F6C CHC CHC C C1 0 3.757 2.203 -10.220 +F6C CHD CHD C C1 0 -0.751 0.792 -9.202 +F6C CMA CMA C CH3 0 2.688 7.478 -4.359 +F6C CMB CMB C C1 0 6.241 6.121 -8.108 +F6C CMC CMC C CH3 0 3.271 -0.382 -11.948 +F6C CMD CMD C CH3 0 -3.723 0.783 -7.929 +F6C OMB OMB O O 0 7.316 6.348 -8.616 +F6C C1 C1 C CH2 0 2.905 3.976 -1.984 +F6C C1A C1A C CR5 0 0.079 5.221 -5.743 +F6C C1B C1B C CR5 0 3.993 4.968 -7.927 +F6C C1C C1C C CR5 0 2.577 1.430 -10.247 +F6C C1D C1D C CR5 0 -1.268 1.673 -8.245 +F6C O1A O1A O O 0 1.511 6.178 -0.873 +F6C O1D O1D O O 0 -3.237 6.370 -6.857 +F6C C2 C2 C C1 0 3.215 2.709 -2.723 +F6C C2A C2A C CR5 0 0.503 6.171 -4.776 +F6C C2B C2B C CR5 0 5.260 5.087 -8.503 +F6C C2C C2C C CR5 0 2.324 0.301 -10.994 +F6C C2D C2D C CR5 0 -2.559 1.686 -7.677 +F6C O2A O2A O O 0 1.572 4.438 -2.326 +F6C O2D O2D O O 0 -3.730 6.614 -4.662 +F6C C3 C3 C C 0 4.400 2.121 -2.950 +F6C C3A C3A C CR5 0 1.831 6.490 -5.111 +F6C C3B C3B C CR5 0 5.375 4.030 -9.484 +F6C C3C C3C C CR5 0 1.044 -0.098 -10.713 +F6C C3D C3D C CR55 0 -2.559 2.770 -6.781 +F6C C4 C4 C CH3 0 5.773 2.670 -2.621 +F6C C4A C4A C CR5 0 2.172 5.769 -6.233 +F6C C4B C4B C CR5 0 4.161 3.337 -9.447 +F6C C4C C4C C CR5 0 0.530 0.792 -9.791 +F6C C4D C4D C CR55 0 -1.289 3.350 -6.847 +F6C C5 C5 C CH2 0 4.416 0.731 -3.565 +F6C C6 C6 C CH2 0 4.475 0.677 -5.102 +F6C C7 C7 C CH2 0 5.721 0.018 -5.740 +F6C C8 C8 C CH1 0 5.539 -0.487 -7.214 +F6C C9 C9 C CH3 0 6.324 0.388 -8.219 +F6C C10 C10 C CH2 0 5.808 -2.011 -7.451 +F6C C11 C11 C CH2 0 4.707 -2.764 -8.224 +F6C C12 C12 C CH2 0 5.129 -4.112 -8.842 +F6C C13 C13 C CH1 0 3.962 -5.015 -9.354 +F6C C14 C14 C CH3 0 3.677 -4.798 -10.858 +F6C C15 C15 C CH2 0 4.119 -6.528 -9.009 +F6C NC NC N NRD5 -1 1.477 1.729 -9.516 +F6C C16 C16 C CH2 0 3.455 -6.972 -7.692 +F6C C17 C17 C CH2 0 3.510 -8.485 -7.385 +F6C C18 C18 C CH1 0 4.195 -8.925 -6.060 +F6C C19 C19 C CH3 0 5.259 -10.019 -6.275 +F6C C20 C20 C CH3 0 3.181 -9.344 -4.976 +F6C H1 H1 H H 0 0.110 7.594 -3.341 +F6C H2 H2 H H 0 -1.188 6.929 -3.899 +F6C H3 H3 H H 0 6.309 2.922 -10.960 +F6C H4 H4 H H 0 -0.631 -1.081 -11.385 +F6C H5 H5 H H 0 0.675 -1.496 -12.183 +F6C H6 H6 H H 0 -0.759 4.974 -2.643 +F6C H7 H7 H H 0 -0.910 6.248 -1.709 +F6C H8 H8 H H 0 8.225 3.674 -11.296 +F6C H9 H9 H H 0 8.054 4.813 -10.145 +F6C H10 H10 H H 0 0.014 -3.286 -10.839 +F6C H11 H11 H H 0 0.055 -2.367 -9.542 +F6C H12 H12 H H 0 1.406 -2.744 -10.290 +F6C H13 H13 H H 0 -2.426 4.653 -4.324 +F6C H14 H14 H H 0 -3.719 8.522 -5.250 +F6C H15 H15 H H 0 -4.696 8.244 -4.032 +F6C H16 H16 H H 0 -5.107 7.795 -5.497 +F6C H17 H17 H H 0 3.959 6.510 -6.650 +F6C H18 H18 H H 0 4.399 1.923 -10.855 +F6C H19 H19 H H 0 -1.346 0.111 -9.482 +F6C H20 H20 H H 0 3.627 7.281 -4.500 +F6C H21 H21 H H 0 2.504 7.424 -3.408 +F6C H22 H22 H H 0 2.499 8.377 -4.672 +F6C H23 H23 H H 0 6.017 6.659 -7.371 +F6C H24 H24 H H 0 3.099 -1.337 -11.965 +F6C H25 H25 H H 0 4.188 -0.240 -11.665 +F6C H26 H26 H H 0 3.151 -0.019 -12.841 +F6C H27 H27 H H 0 -4.298 0.768 -7.145 +F6C H28 H28 H H 0 -3.403 -0.116 -8.112 +F6C H29 H29 H H 0 -4.227 1.110 -8.693 +F6C H30 H30 H H 0 3.555 4.672 -2.220 +F6C H31 H31 H H 0 2.955 3.817 -1.016 +F6C H32 H32 H H 0 2.452 2.282 -3.082 +F6C H33 H33 H H 0 5.705 3.572 -2.279 +F6C H34 H34 H H 0 6.322 2.680 -3.421 +F6C H35 H35 H H 0 6.196 2.110 -1.952 +F6C H36 H36 H H 0 3.610 0.254 -3.282 +F6C H37 H37 H H 0 5.177 0.234 -3.203 +F6C H38 H38 H H 0 4.399 1.594 -5.448 +F6C H39 H39 H H 0 3.672 0.191 -5.395 +F6C H40 H40 H H 0 5.992 -0.738 -5.175 +F6C H41 H41 H H 0 6.454 0.671 -5.713 +F6C H42 H42 H H 0 4.577 -0.358 -7.427 +F6C H43 H43 H H 0 6.146 0.088 -9.127 +F6C H44 H44 H H 0 7.277 0.318 -8.039 +F6C H45 H45 H H 0 6.049 1.317 -8.131 +F6C H46 H46 H H 0 5.920 -2.457 -6.584 +F6C H47 H47 H H 0 6.656 -2.114 -7.938 +F6C H48 H48 H H 0 4.373 -2.186 -8.946 +F6C H49 H49 H H 0 3.957 -2.920 -7.608 +F6C H50 H50 H H 0 5.641 -4.609 -8.166 +F6C H51 H51 H H 0 5.741 -3.927 -9.588 +F6C H52 H52 H H 0 3.147 -4.718 -8.868 +F6C H53 H53 H H 0 2.908 -5.329 -11.129 +F6C H54 H54 H H 0 4.452 -5.066 -11.381 +F6C H55 H55 H H 0 3.488 -3.858 -11.025 +F6C H56 H56 H H 0 5.076 -6.747 -8.961 +F6C H57 H57 H H 0 3.736 -7.065 -9.737 +F6C H58 H58 H H 0 2.510 -6.705 -7.718 +F6C H59 H59 H H 0 3.870 -6.473 -6.954 +F6C H60 H60 H H 0 3.966 -8.932 -8.133 +F6C H61 H61 H H 0 2.586 -8.819 -7.384 +F6C H62 H62 H H 0 4.681 -8.141 -5.696 +F6C H63 H63 H H 0 5.684 -10.238 -5.428 +F6C H64 H64 H H 0 5.934 -9.698 -6.897 +F6C H65 H65 H H 0 4.840 -10.818 -6.641 +F6C H66 H66 H H 0 2.675 -10.117 -5.281 +F6C H67 H67 H H 0 2.569 -8.609 -4.801 +F6C H68 H68 H H 0 3.651 -9.569 -4.154 loop_ _chem_comp_acedrg.comp_id @@ -304,10 +303,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F6C NA MG SING n 2.13 0.09 2.13 0.09 -F6C NB MG SING n 2.13 0.09 2.13 0.09 -F6C ND MG SING n 2.13 0.09 2.13 0.09 -F6C NC MG SING n 2.13 0.09 2.13 0.09 +F6C NA MG SINGLE n 2.13 0.09 2.13 0.09 +F6C NB MG SINGLE n 2.13 0.09 2.13 0.09 +F6C ND MG SINGLE n 2.13 0.09 2.13 0.09 +F6C NC MG SINGLE n 2.13 0.09 2.13 0.09 F6C CAA CBA SINGLE n 1.526 0.0100 1.526 0.0100 F6C CAA C2A SINGLE n 1.501 0.0100 1.501 0.0100 F6C CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 @@ -454,264 +453,272 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -F6C CBA CAA C2A 114.394 2.00 -F6C CBA CAA H1 108.631 1.50 -F6C CBA CAA H2 108.631 1.50 -F6C C2A CAA H1 109.035 1.50 -F6C C2A CAA H2 109.035 1.50 -F6C H1 CAA H2 107.419 2.31 -F6C CBB CAB C3B 127.109 3.00 -F6C CBB CAB H3 116.872 2.59 -F6C C3B CAB H3 116.019 1.61 -F6C CBC CAC C3C 112.705 1.50 -F6C CBC CAC H4 108.996 1.50 -F6C CBC CAC H5 108.996 1.50 -F6C C3C CAC H4 109.068 1.50 -F6C C3C CAC H5 109.068 1.50 -F6C H4 CAC H5 107.849 1.50 -F6C CBD CAD OBD 122.928 1.50 -F6C CBD CAD C3D 106.575 1.50 -F6C OBD CAD C3D 130.496 1.50 -F6C C1A NA C4A 106.500 1.50 -F6C CAA CBA CGA 113.785 2.65 -F6C CAA CBA H6 108.790 1.50 -F6C CAA CBA H7 108.790 1.50 -F6C CGA CBA H6 109.053 1.50 -F6C CGA CBA H7 109.053 1.50 -F6C H6 CBA H7 107.505 1.50 -F6C CAB CBB H8 119.970 1.50 -F6C CAB CBB H9 119.970 1.50 -F6C H8 CBB H9 120.061 1.50 -F6C CAC CBC H10 109.532 1.50 -F6C CAC CBC H11 109.532 1.50 -F6C CAC CBC H12 109.532 1.50 -F6C H10 CBC H11 109.323 2.47 -F6C H10 CBC H12 109.323 2.47 -F6C H11 CBC H12 109.323 2.47 -F6C CAD CBD CGD 108.936 3.00 -F6C CAD CBD CHA 104.366 1.50 -F6C CAD CBD H13 112.478 3.00 -F6C CGD CBD CHA 112.645 1.50 -F6C CGD CBD H13 108.862 1.97 -F6C CHA CBD H13 109.295 1.50 -F6C C1B NB C4B 106.071 3.00 -F6C CBA CGA O1A 125.323 1.50 -F6C CBA CGA O2A 111.612 3.00 -F6C O1A CGA O2A 123.065 1.56 -F6C CBD CGD O1D 124.240 1.50 -F6C CBD CGD O2D 111.943 1.50 -F6C O1D CGD O2D 123.817 1.75 -F6C C1D ND C4D 105.587 1.50 -F6C O2D CED H14 109.385 1.50 -F6C O2D CED H15 109.385 1.50 -F6C O2D CED H16 109.385 1.50 -F6C H14 CED H15 109.526 2.98 -F6C H14 CED H16 109.526 2.98 -F6C H15 CED H16 109.526 2.98 -F6C CBD CHA C1A 123.255 3.00 -F6C CBD CHA C4D 108.933 1.50 -F6C C1A CHA C4D 127.812 3.00 -F6C C1B CHB C4A 124.237 3.00 -F6C C1B CHB H17 117.882 3.00 -F6C C4A CHB H17 117.882 3.00 -F6C C1C CHC C4B 124.237 3.00 -F6C C1C CHC H18 117.882 3.00 -F6C C4B CHC H18 117.882 3.00 -F6C C1D CHD C4C 124.237 3.00 -F6C C1D CHD H19 117.882 3.00 -F6C C4C CHD H19 117.882 3.00 -F6C C3A CMA H20 109.572 1.50 -F6C C3A CMA H21 109.572 1.50 -F6C C3A CMA H22 109.572 1.50 -F6C H20 CMA H21 109.322 1.87 -F6C H20 CMA H22 109.322 1.87 -F6C H21 CMA H22 109.322 1.87 -F6C OMB CMB C2B 125.241 2.01 -F6C OMB CMB H23 117.560 1.50 -F6C C2B CMB H23 117.196 1.50 -F6C C2C CMC H24 109.572 1.50 -F6C C2C CMC H25 109.572 1.50 -F6C C2C CMC H26 109.572 1.50 -F6C H24 CMC H25 109.322 1.87 -F6C H24 CMC H26 109.322 1.87 -F6C H25 CMC H26 109.322 1.87 -F6C C2D CMD H27 109.553 1.50 -F6C C2D CMD H28 109.553 1.50 -F6C C2D CMD H29 109.553 1.50 -F6C H27 CMD H28 109.464 1.50 -F6C H27 CMD H29 109.464 1.50 -F6C H28 CMD H29 109.464 1.50 -F6C C2 C1 O2A 109.743 3.00 -F6C C2 C1 H30 109.744 1.70 -F6C C2 C1 H31 109.744 1.70 -F6C O2A C1 H30 109.337 1.50 -F6C O2A C1 H31 109.337 1.50 -F6C H30 C1 H31 108.530 1.50 -F6C NA C1A CHA 124.109 3.00 -F6C NA C1A C2A 108.803 1.50 -F6C CHA C1A C2A 127.088 3.00 -F6C NB C1B CHB 121.619 3.00 -F6C NB C1B C2B 109.569 2.29 -F6C CHB C1B C2B 128.811 3.00 -F6C CHC C1C C2C 128.506 3.00 -F6C CHC C1C NC 122.751 3.00 -F6C C2C C1C NC 108.743 1.50 -F6C ND C1D CHD 122.485 3.00 -F6C ND C1D C2D 109.276 1.50 -F6C CHD C1D C2D 128.239 3.00 -F6C C1 C2 C3 126.687 1.50 -F6C C1 C2 H32 116.859 3.00 -F6C C3 C2 H32 116.454 1.50 -F6C CAA C2A C1A 125.388 3.00 -F6C CAA C2A C3A 126.743 3.00 -F6C C1A C2A C3A 107.869 3.00 -F6C CMB C2B C1B 127.271 3.00 -F6C CMB C2B C3B 125.334 3.00 -F6C C1B C2B C3B 107.395 3.00 -F6C CMC C2C C1C 126.624 1.50 -F6C CMC C2C C3C 124.744 3.00 -F6C C1C C2C C3C 108.632 3.00 -F6C CMD C2D C1D 126.185 3.00 -F6C CMD C2D C3D 125.941 2.54 -F6C C1D C2D C3D 107.874 3.00 -F6C CGA O2A C1 116.186 3.00 -F6C CGD O2D CED 116.110 1.50 -F6C C2 C3 C4 123.136 3.00 -F6C C2 C3 C5 121.464 3.00 -F6C C4 C3 C5 115.400 1.50 -F6C CMA C3A C2A 124.626 2.45 -F6C CMA C3A C4A 127.805 1.50 -F6C C2A C3A C4A 107.569 3.00 -F6C CAB C3B C2B 125.758 3.00 -F6C CAB C3B C4B 126.847 3.00 -F6C C2B C3B C4B 107.395 3.00 -F6C CAC C3C C2C 125.891 1.50 -F6C CAC C3C C4C 125.476 3.00 -F6C C2C C3C C4C 108.632 3.00 -F6C CAD C3D C2D 143.145 2.44 -F6C CAD C3D C4D 108.502 3.00 -F6C C2D C3D C4D 108.353 3.00 -F6C C3 C4 H33 109.593 1.50 -F6C C3 C4 H34 109.593 1.50 -F6C C3 C4 H35 109.593 1.50 -F6C H33 C4 H34 109.310 2.16 -F6C H33 C4 H35 109.310 2.16 -F6C H34 C4 H35 109.310 2.16 -F6C NA C4A CHB 122.493 3.00 -F6C NA C4A C3A 109.259 1.50 -F6C CHB C4A C3A 128.248 3.00 -F6C NB C4B CHC 121.619 3.00 -F6C NB C4B C3B 109.569 2.29 -F6C CHC C4B C3B 128.811 3.00 -F6C CHD C4C C3C 128.506 3.00 -F6C CHD C4C NC 122.751 3.00 -F6C C3C C4C NC 108.743 1.50 -F6C ND C4D CHA 138.251 3.00 -F6C ND C4D C3D 108.910 3.00 -F6C CHA C4D C3D 112.839 3.00 -F6C C3 C5 C6 113.665 2.18 -F6C C3 C5 H36 108.787 1.50 -F6C C3 C5 H37 108.787 1.50 -F6C C6 C5 H36 108.443 1.50 -F6C C6 C5 H37 108.443 1.50 -F6C H36 C5 H37 107.670 1.50 -F6C C5 C6 C7 113.945 2.56 -F6C C5 C6 H38 108.455 2.25 -F6C C5 C6 H39 108.455 2.25 -F6C C7 C6 H38 108.686 1.50 -F6C C7 C6 H39 108.686 1.50 -F6C H38 C6 H39 107.566 1.82 -F6C C6 C7 C8 113.555 1.50 -F6C C6 C7 H40 108.411 1.50 -F6C C6 C7 H41 108.411 1.50 -F6C C8 C7 H40 108.535 1.50 -F6C C8 C7 H41 108.535 1.50 -F6C H40 C7 H41 107.516 1.50 -F6C C7 C8 C9 111.582 1.50 -F6C C7 C8 C10 112.181 3.00 -F6C C7 C8 H42 106.964 2.50 -F6C C9 C8 C10 111.582 1.50 -F6C C9 C8 H42 108.047 1.59 -F6C C10 C8 H42 106.964 2.50 -F6C C8 C9 H43 109.709 1.50 -F6C C8 C9 H44 109.709 1.50 -F6C C8 C9 H45 109.709 1.50 -F6C H43 C9 H44 109.390 1.50 -F6C H43 C9 H45 109.390 1.50 -F6C H44 C9 H45 109.390 1.50 -F6C C8 C10 C11 113.555 1.50 -F6C C8 C10 H46 108.535 1.50 -F6C C8 C10 H47 108.535 1.50 -F6C C11 C10 H46 108.411 1.50 -F6C C11 C10 H47 108.411 1.50 -F6C H46 C10 H47 107.516 1.50 -F6C C10 C11 C12 114.412 3.00 -F6C C10 C11 H48 108.686 1.50 -F6C C10 C11 H49 108.686 1.50 -F6C C12 C11 H48 108.686 1.50 -F6C C12 C11 H49 108.686 1.50 -F6C H48 C11 H49 107.566 1.82 -F6C C11 C12 C13 113.555 1.50 -F6C C11 C12 H50 108.411 1.50 -F6C C11 C12 H51 108.411 1.50 -F6C C13 C12 H50 108.535 1.50 -F6C C13 C12 H51 108.535 1.50 -F6C H50 C12 H51 107.516 1.50 -F6C C12 C13 C14 111.582 1.50 -F6C C12 C13 C15 112.181 3.00 -F6C C12 C13 H52 106.964 2.50 -F6C C14 C13 C15 111.582 1.50 -F6C C14 C13 H52 108.047 1.59 -F6C C15 C13 H52 106.964 2.50 -F6C C13 C14 H53 109.709 1.50 -F6C C13 C14 H54 109.709 1.50 -F6C C13 C14 H55 109.709 1.50 -F6C H53 C14 H54 109.390 1.50 -F6C H53 C14 H55 109.390 1.50 -F6C H54 C14 H55 109.390 1.50 -F6C C13 C15 C16 113.555 1.50 -F6C C13 C15 H56 108.535 1.50 -F6C C13 C15 H57 108.535 1.50 -F6C C16 C15 H56 108.411 1.50 -F6C C16 C15 H57 108.411 1.50 -F6C H56 C15 H57 107.516 1.50 -F6C C1C NC C4C 105.249 3.00 -F6C C15 C16 C17 114.412 3.00 -F6C C15 C16 H58 108.686 1.50 -F6C C15 C16 H59 108.686 1.50 -F6C C17 C16 H58 108.686 1.50 -F6C C17 C16 H59 108.686 1.50 -F6C H58 C16 H59 107.566 1.82 -F6C C16 C17 C18 115.401 1.50 -F6C C16 C17 H60 108.411 1.50 -F6C C16 C17 H61 108.411 1.50 -F6C C18 C17 H60 108.450 1.50 -F6C C18 C17 H61 108.450 1.50 -F6C H60 C17 H61 107.516 1.50 -F6C C17 C18 C19 111.499 3.00 -F6C C17 C18 C20 111.499 3.00 -F6C C17 C18 H62 107.743 1.50 -F6C C19 C18 C20 110.647 1.82 -F6C C19 C18 H62 107.962 1.81 -F6C C20 C18 H62 107.962 1.81 -F6C C18 C19 H63 109.527 1.50 -F6C C18 C19 H64 109.527 1.50 -F6C C18 C19 H65 109.527 1.50 -F6C H63 C19 H64 109.390 1.50 -F6C H63 C19 H65 109.390 1.50 -F6C H64 C19 H65 109.390 1.50 -F6C C18 C20 H66 109.527 1.50 -F6C C18 C20 H67 109.527 1.50 -F6C C18 C20 H68 109.527 1.50 -F6C H66 C20 H67 109.390 1.50 -F6C H66 C20 H68 109.390 1.50 -F6C H67 C20 H68 109.390 1.50 -F6C NB MG ND 180.0 5.0 -F6C NB MG NC 90.0 5.0 -F6C NB MG NA 90.0 5.0 -F6C ND MG NC 90.0 5.0 -F6C ND MG NA 90.0 5.0 -F6C NC MG NA 180.0 5.0 +F6C MG NA C1A 126.7500 5.0 +F6C MG NA C4A 126.7500 5.0 +F6C MG NB C1B 126.9645 5.0 +F6C MG NB C4B 126.9645 5.0 +F6C MG ND C1D 127.2065 5.0 +F6C MG ND C4D 127.2065 5.0 +F6C MG NC C1C 127.3755 5.0 +F6C MG NC C4C 127.3755 5.0 +F6C CBA CAA C2A 114.394 2.00 +F6C CBA CAA H1 108.631 1.50 +F6C CBA CAA H2 108.631 1.50 +F6C C2A CAA H1 109.035 1.50 +F6C C2A CAA H2 109.035 1.50 +F6C H1 CAA H2 107.419 2.31 +F6C CBB CAB C3B 127.109 3.00 +F6C CBB CAB H3 116.872 2.59 +F6C C3B CAB H3 116.019 1.61 +F6C CBC CAC C3C 112.705 1.50 +F6C CBC CAC H4 108.996 1.50 +F6C CBC CAC H5 108.996 1.50 +F6C C3C CAC H4 109.068 1.50 +F6C C3C CAC H5 109.068 1.50 +F6C H4 CAC H5 107.849 1.50 +F6C CBD CAD OBD 122.928 1.50 +F6C CBD CAD C3D 106.575 1.50 +F6C OBD CAD C3D 130.496 1.50 +F6C C1A NA C4A 106.500 1.50 +F6C CAA CBA CGA 113.785 2.65 +F6C CAA CBA H6 108.790 1.50 +F6C CAA CBA H7 108.790 1.50 +F6C CGA CBA H6 109.053 1.50 +F6C CGA CBA H7 109.053 1.50 +F6C H6 CBA H7 107.505 1.50 +F6C CAB CBB H8 119.970 1.50 +F6C CAB CBB H9 119.970 1.50 +F6C H8 CBB H9 120.061 1.50 +F6C CAC CBC H10 109.532 1.50 +F6C CAC CBC H11 109.532 1.50 +F6C CAC CBC H12 109.532 1.50 +F6C H10 CBC H11 109.323 2.47 +F6C H10 CBC H12 109.323 2.47 +F6C H11 CBC H12 109.323 2.47 +F6C CAD CBD CGD 108.936 3.00 +F6C CAD CBD CHA 104.366 1.50 +F6C CAD CBD H13 112.478 3.00 +F6C CGD CBD CHA 112.645 1.50 +F6C CGD CBD H13 108.862 1.97 +F6C CHA CBD H13 109.295 1.50 +F6C C1B NB C4B 106.071 3.00 +F6C CBA CGA O1A 125.323 1.50 +F6C CBA CGA O2A 111.612 3.00 +F6C O1A CGA O2A 123.065 1.56 +F6C CBD CGD O1D 124.240 1.50 +F6C CBD CGD O2D 111.943 1.50 +F6C O1D CGD O2D 123.817 1.75 +F6C C1D ND C4D 105.587 1.50 +F6C O2D CED H14 109.385 1.50 +F6C O2D CED H15 109.385 1.50 +F6C O2D CED H16 109.385 1.50 +F6C H14 CED H15 109.526 2.98 +F6C H14 CED H16 109.526 2.98 +F6C H15 CED H16 109.526 2.98 +F6C CBD CHA C1A 123.255 3.00 +F6C CBD CHA C4D 108.933 1.50 +F6C C1A CHA C4D 127.812 3.00 +F6C C1B CHB C4A 124.237 3.00 +F6C C1B CHB H17 117.882 3.00 +F6C C4A CHB H17 117.882 3.00 +F6C C1C CHC C4B 124.237 3.00 +F6C C1C CHC H18 117.882 3.00 +F6C C4B CHC H18 117.882 3.00 +F6C C1D CHD C4C 124.237 3.00 +F6C C1D CHD H19 117.882 3.00 +F6C C4C CHD H19 117.882 3.00 +F6C C3A CMA H20 109.572 1.50 +F6C C3A CMA H21 109.572 1.50 +F6C C3A CMA H22 109.572 1.50 +F6C H20 CMA H21 109.322 1.87 +F6C H20 CMA H22 109.322 1.87 +F6C H21 CMA H22 109.322 1.87 +F6C OMB CMB C2B 125.241 2.01 +F6C OMB CMB H23 117.560 1.50 +F6C C2B CMB H23 117.196 1.50 +F6C C2C CMC H24 109.572 1.50 +F6C C2C CMC H25 109.572 1.50 +F6C C2C CMC H26 109.572 1.50 +F6C H24 CMC H25 109.322 1.87 +F6C H24 CMC H26 109.322 1.87 +F6C H25 CMC H26 109.322 1.87 +F6C C2D CMD H27 109.553 1.50 +F6C C2D CMD H28 109.553 1.50 +F6C C2D CMD H29 109.553 1.50 +F6C H27 CMD H28 109.464 1.50 +F6C H27 CMD H29 109.464 1.50 +F6C H28 CMD H29 109.464 1.50 +F6C C2 C1 O2A 109.743 3.00 +F6C C2 C1 H30 109.744 1.70 +F6C C2 C1 H31 109.744 1.70 +F6C O2A C1 H30 109.337 1.50 +F6C O2A C1 H31 109.337 1.50 +F6C H30 C1 H31 108.530 1.50 +F6C NA C1A CHA 124.109 3.00 +F6C NA C1A C2A 108.803 1.50 +F6C CHA C1A C2A 127.088 3.00 +F6C NB C1B CHB 121.619 3.00 +F6C NB C1B C2B 109.569 2.29 +F6C CHB C1B C2B 128.811 3.00 +F6C CHC C1C C2C 128.506 3.00 +F6C CHC C1C NC 122.751 3.00 +F6C C2C C1C NC 108.743 1.50 +F6C ND C1D CHD 122.485 3.00 +F6C ND C1D C2D 109.276 1.50 +F6C CHD C1D C2D 128.239 3.00 +F6C C1 C2 C3 126.687 1.50 +F6C C1 C2 H32 116.859 3.00 +F6C C3 C2 H32 116.454 1.50 +F6C CAA C2A C1A 125.388 3.00 +F6C CAA C2A C3A 126.743 3.00 +F6C C1A C2A C3A 107.869 3.00 +F6C CMB C2B C1B 127.271 3.00 +F6C CMB C2B C3B 125.334 3.00 +F6C C1B C2B C3B 107.395 3.00 +F6C CMC C2C C1C 126.624 1.50 +F6C CMC C2C C3C 124.744 3.00 +F6C C1C C2C C3C 108.632 3.00 +F6C CMD C2D C1D 126.185 3.00 +F6C CMD C2D C3D 125.941 2.54 +F6C C1D C2D C3D 107.874 3.00 +F6C CGA O2A C1 116.186 3.00 +F6C CGD O2D CED 116.110 1.50 +F6C C2 C3 C4 123.136 3.00 +F6C C2 C3 C5 121.464 3.00 +F6C C4 C3 C5 115.400 1.50 +F6C CMA C3A C2A 124.626 2.45 +F6C CMA C3A C4A 127.805 1.50 +F6C C2A C3A C4A 107.569 3.00 +F6C CAB C3B C2B 125.758 3.00 +F6C CAB C3B C4B 126.847 3.00 +F6C C2B C3B C4B 107.395 3.00 +F6C CAC C3C C2C 125.891 1.50 +F6C CAC C3C C4C 125.476 3.00 +F6C C2C C3C C4C 108.632 3.00 +F6C CAD C3D C2D 143.145 2.44 +F6C CAD C3D C4D 108.502 3.00 +F6C C2D C3D C4D 108.353 3.00 +F6C C3 C4 H33 109.593 1.50 +F6C C3 C4 H34 109.593 1.50 +F6C C3 C4 H35 109.593 1.50 +F6C H33 C4 H34 109.310 2.16 +F6C H33 C4 H35 109.310 2.16 +F6C H34 C4 H35 109.310 2.16 +F6C NA C4A CHB 122.493 3.00 +F6C NA C4A C3A 109.259 1.50 +F6C CHB C4A C3A 128.248 3.00 +F6C NB C4B CHC 121.619 3.00 +F6C NB C4B C3B 109.569 2.29 +F6C CHC C4B C3B 128.811 3.00 +F6C CHD C4C C3C 128.506 3.00 +F6C CHD C4C NC 122.751 3.00 +F6C C3C C4C NC 108.743 1.50 +F6C ND C4D CHA 138.251 3.00 +F6C ND C4D C3D 108.910 3.00 +F6C CHA C4D C3D 112.839 3.00 +F6C C3 C5 C6 113.665 2.18 +F6C C3 C5 H36 108.787 1.50 +F6C C3 C5 H37 108.787 1.50 +F6C C6 C5 H36 108.443 1.50 +F6C C6 C5 H37 108.443 1.50 +F6C H36 C5 H37 107.670 1.50 +F6C C5 C6 C7 113.945 2.56 +F6C C5 C6 H38 108.455 2.25 +F6C C5 C6 H39 108.455 2.25 +F6C C7 C6 H38 108.686 1.50 +F6C C7 C6 H39 108.686 1.50 +F6C H38 C6 H39 107.566 1.82 +F6C C6 C7 C8 113.555 1.50 +F6C C6 C7 H40 108.411 1.50 +F6C C6 C7 H41 108.411 1.50 +F6C C8 C7 H40 108.535 1.50 +F6C C8 C7 H41 108.535 1.50 +F6C H40 C7 H41 107.516 1.50 +F6C C7 C8 C9 111.582 1.50 +F6C C7 C8 C10 112.181 3.00 +F6C C7 C8 H42 106.964 2.50 +F6C C9 C8 C10 111.582 1.50 +F6C C9 C8 H42 108.047 1.59 +F6C C10 C8 H42 106.964 2.50 +F6C C8 C9 H43 109.709 1.50 +F6C C8 C9 H44 109.709 1.50 +F6C C8 C9 H45 109.709 1.50 +F6C H43 C9 H44 109.390 1.50 +F6C H43 C9 H45 109.390 1.50 +F6C H44 C9 H45 109.390 1.50 +F6C C8 C10 C11 113.555 1.50 +F6C C8 C10 H46 108.535 1.50 +F6C C8 C10 H47 108.535 1.50 +F6C C11 C10 H46 108.411 1.50 +F6C C11 C10 H47 108.411 1.50 +F6C H46 C10 H47 107.516 1.50 +F6C C10 C11 C12 114.412 3.00 +F6C C10 C11 H48 108.686 1.50 +F6C C10 C11 H49 108.686 1.50 +F6C C12 C11 H48 108.686 1.50 +F6C C12 C11 H49 108.686 1.50 +F6C H48 C11 H49 107.566 1.82 +F6C C11 C12 C13 113.555 1.50 +F6C C11 C12 H50 108.411 1.50 +F6C C11 C12 H51 108.411 1.50 +F6C C13 C12 H50 108.535 1.50 +F6C C13 C12 H51 108.535 1.50 +F6C H50 C12 H51 107.516 1.50 +F6C C12 C13 C14 111.582 1.50 +F6C C12 C13 C15 112.181 3.00 +F6C C12 C13 H52 106.964 2.50 +F6C C14 C13 C15 111.582 1.50 +F6C C14 C13 H52 108.047 1.59 +F6C C15 C13 H52 106.964 2.50 +F6C C13 C14 H53 109.709 1.50 +F6C C13 C14 H54 109.709 1.50 +F6C C13 C14 H55 109.709 1.50 +F6C H53 C14 H54 109.390 1.50 +F6C H53 C14 H55 109.390 1.50 +F6C H54 C14 H55 109.390 1.50 +F6C C13 C15 C16 113.555 1.50 +F6C C13 C15 H56 108.535 1.50 +F6C C13 C15 H57 108.535 1.50 +F6C C16 C15 H56 108.411 1.50 +F6C C16 C15 H57 108.411 1.50 +F6C H56 C15 H57 107.516 1.50 +F6C C1C NC C4C 105.249 3.00 +F6C C15 C16 C17 114.412 3.00 +F6C C15 C16 H58 108.686 1.50 +F6C C15 C16 H59 108.686 1.50 +F6C C17 C16 H58 108.686 1.50 +F6C C17 C16 H59 108.686 1.50 +F6C H58 C16 H59 107.566 1.82 +F6C C16 C17 C18 115.401 1.50 +F6C C16 C17 H60 108.411 1.50 +F6C C16 C17 H61 108.411 1.50 +F6C C18 C17 H60 108.450 1.50 +F6C C18 C17 H61 108.450 1.50 +F6C H60 C17 H61 107.516 1.50 +F6C C17 C18 C19 111.499 3.00 +F6C C17 C18 C20 111.499 3.00 +F6C C17 C18 H62 107.743 1.50 +F6C C19 C18 C20 110.647 1.82 +F6C C19 C18 H62 107.962 1.81 +F6C C20 C18 H62 107.962 1.81 +F6C C18 C19 H63 109.527 1.50 +F6C C18 C19 H64 109.527 1.50 +F6C C18 C19 H65 109.527 1.50 +F6C H63 C19 H64 109.390 1.50 +F6C H63 C19 H65 109.390 1.50 +F6C H64 C19 H65 109.390 1.50 +F6C C18 C20 H66 109.527 1.50 +F6C C18 C20 H67 109.527 1.50 +F6C C18 C20 H68 109.527 1.50 +F6C H66 C20 H67 109.390 1.50 +F6C H66 C20 H68 109.390 1.50 +F6C H67 C20 H68 109.390 1.50 +F6C NB MG ND 180.0 5.0 +F6C NB MG NC 90.0 5.0 +F6C NB MG NA 90.0 5.0 +F6C ND MG NC 90.0 5.0 +F6C ND MG NA 90.0 5.0 +F6C NC MG NA 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -723,97 +730,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -F6C sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 -F6C sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -F6C sp2_sp2_77 CBA CGA O2A C1 180.000 5.0 2 -F6C sp2_sp2_79 CBD CGD O2D CED 180.000 5.0 2 -F6C const_43 C2D C1D ND C4D 0.000 0.0 1 -F6C const_81 C3D C4D ND C1D 0.000 0.0 1 -F6C sp3_sp3_20 H14 CED O2D CGD -60.000 20.0 3 -F6C sp2_sp2_83 C2A C1A CHA CBD 180.000 5.0 2 -F6C sp2_sp2_86 NA C1A CHA C4D 180.000 5.0 2 -F6C sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 -F6C sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 -F6C sp2_sp2_87 C2B C1B CHB C4A 180.000 5.0 2 -F6C sp2_sp2_90 NB C1B CHB H17 180.000 5.0 2 -F6C sp2_sp2_91 C3A C4A CHB C1B 180.000 5.0 2 -F6C sp2_sp2_94 NA C4A CHB H17 180.000 5.0 2 -F6C sp2_sp2_95 C2C C1C CHC C4B 180.000 5.0 2 -F6C sp2_sp2_98 NC C1C CHC H18 180.000 5.0 2 -F6C sp2_sp2_99 C3B C4B CHC C1C 180.000 5.0 2 -F6C sp2_sp2_102 NB C4B CHC H18 180.000 5.0 2 -F6C sp2_sp2_103 C2D C1D CHD C4C 180.000 5.0 2 -F6C sp2_sp2_106 ND C1D CHD H19 180.000 5.0 2 -F6C sp2_sp2_107 C3C C4C CHD C1D 180.000 5.0 2 -F6C sp2_sp2_110 NC C4C CHD H19 180.000 5.0 2 -F6C sp2_sp3_37 C2A C3A CMA H20 150.000 20.0 6 -F6C sp2_sp2_65 C2B C3B CAB CBB 180.000 5.0 2 -F6C sp2_sp2_68 C4B C3B CAB H3 180.000 5.0 2 -F6C sp2_sp2_61 C3B CAB CBB H8 180.000 5.0 2 -F6C sp2_sp2_64 H3 CAB CBB H9 180.000 5.0 2 -F6C sp2_sp2_111 C1B C2B CMB OMB 180.000 5.0 2 -F6C sp2_sp2_114 C3B C2B CMB H23 180.000 5.0 2 -F6C sp2_sp3_43 C1C C2C CMC H24 150.000 20.0 6 -F6C sp2_sp3_49 C1D C2D CMD H27 150.000 20.0 6 -F6C sp2_sp3_56 C3 C2 C1 O2A 120.000 20.0 6 -F6C sp3_sp3_23 C2 C1 O2A CGA 180.000 20.0 3 -F6C const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -F6C const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -F6C const_17 NB C1B C2B C3B 0.000 0.0 1 -F6C const_20 CHB C1B C2B CMB 0.000 0.0 1 -F6C const_29 NC C1C C2C C3C 0.000 0.0 1 -F6C const_32 CHC C1C C2C CMC 0.000 0.0 1 -F6C const_115 C2C C1C NC C4C 0.000 0.0 1 -F6C const_45 ND C1D C2D C3D 0.000 0.0 1 -F6C const_48 CHD C1D C2D CMD 0.000 0.0 1 -F6C sp2_sp3_20 C2C C3C CAC CBC -90.000 20.0 6 -F6C sp3_sp3_10 C3C CAC CBC H10 180.000 10.0 3 -F6C sp2_sp2_117 C1 C2 C3 C5 180.000 5.0 2 -F6C sp2_sp2_120 H32 C2 C3 C4 180.000 5.0 2 -F6C const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -F6C const_10 CAA C2A C3A CMA 0.000 0.0 1 -F6C const_21 C1B C2B C3B C4B 0.000 0.0 1 -F6C const_24 CMB C2B C3B CAB 0.000 0.0 1 -F6C const_33 C1C C2C C3C C4C 0.000 0.0 1 -F6C const_36 CMC C2C C3C CAC 0.000 0.0 1 -F6C const_49 C1D C2D C3D C4D 0.000 0.0 1 -F6C const_52 CMD C2D C3D CAD 0.000 0.0 1 -F6C sp2_sp3_61 C2 C3 C4 H33 0.000 20.0 6 -F6C sp2_sp3_68 C2 C3 C5 C6 120.000 20.0 6 -F6C const_11 C2A C3A C4A NA 0.000 0.0 1 -F6C const_14 CMA C3A C4A CHB 0.000 0.0 1 -F6C sp2_sp2_69 C4D C3D CAD CBD 0.000 5.0 1 -F6C sp2_sp2_72 C2D C3D CAD OBD 0.000 5.0 1 -F6C sp2_sp3_5 OBD CAD CBD CGD -60.000 20.0 6 -F6C const_25 C2B C3B C4B NB 0.000 0.0 1 -F6C const_28 CAB C3B C4B CHC 0.000 0.0 1 -F6C const_37 C2C C3C C4C NC 0.000 0.0 1 -F6C const_40 CAC C3C C4C CHD 0.000 0.0 1 -F6C const_53 CAD C3D C4D CHA 0.000 0.0 1 -F6C const_56 C2D C3D C4D ND 0.000 0.0 1 -F6C const_41 C3C C4C NC C1C 0.000 0.0 1 -F6C sp3_sp3_26 C3 C5 C6 C7 180.000 10.0 3 -F6C sp3_sp3_35 C5 C6 C7 C8 180.000 10.0 3 -F6C const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -F6C const_73 C3A C4A NA C1A 0.000 0.0 1 -F6C sp3_sp3_44 C6 C7 C8 C9 180.000 10.0 3 -F6C sp3_sp3_53 C7 C8 C9 H43 180.000 10.0 3 -F6C sp3_sp3_62 C11 C10 C8 C7 180.000 10.0 3 -F6C sp3_sp3_71 C8 C10 C11 C12 180.000 10.0 3 -F6C sp3_sp3_80 C10 C11 C12 C13 180.000 10.0 3 -F6C sp3_sp3_89 C11 C12 C13 C14 180.000 10.0 3 -F6C sp3_sp3_98 C12 C13 C14 H53 180.000 10.0 3 -F6C sp3_sp3_107 C12 C13 C15 C16 180.000 10.0 3 -F6C sp3_sp3_116 C13 C15 C16 C17 180.000 10.0 3 -F6C sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -F6C sp3_sp3_125 C15 C16 C17 C18 180.000 10.0 3 -F6C sp3_sp3_135 C16 C17 C18 C19 -60.000 10.0 3 -F6C sp3_sp3_143 C17 C18 C19 H63 180.000 10.0 3 -F6C sp3_sp3_155 C17 C18 C20 H66 60.000 10.0 3 -F6C sp2_sp3_31 O1D CGD CBD CAD 0.000 20.0 6 -F6C sp2_sp3_11 C1A CHA CBD CGD -60.000 20.0 6 -F6C const_15 C2B C1B NB C4B 0.000 0.0 1 -F6C const_75 C3B C4B NB C1B 0.000 0.0 1 +F6C sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +F6C sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +F6C sp2_sp2_1 CBA CGA O2A C1 180.000 5.0 2 +F6C sp2_sp2_2 O1D CGD O2D CED 0.000 5.0 2 +F6C const_0 CHD C1D ND C4D 180.000 0.0 1 +F6C const_1 CHA C4D ND C1D 180.000 0.0 1 +F6C sp2_sp3_2 H14 CED O2D CGD -60.000 20.0 3 +F6C sp2_sp2_3 NA C1A CHA CBD 0.000 5.0 2 +F6C sp2_sp2_4 ND C4D CHA CBD 180.000 5.0 1 +F6C sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +F6C sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +F6C sp2_sp2_7 C2C C1C CHC C4B 180.000 5.0 2 +F6C sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +F6C sp2_sp2_9 ND C1D CHD C4C 0.000 5.0 2 +F6C sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +F6C sp2_sp3_3 C2A C3A CMA H20 150.000 20.0 6 +F6C sp2_sp2_11 C2B C3B CAB CBB 180.000 5.0 2 +F6C sp2_sp2_12 C3B CAB CBB H8 180.000 5.0 2 +F6C sp2_sp2_13 C1B C2B CMB OMB 180.000 5.0 2 +F6C sp2_sp3_4 C1C C2C CMC H24 150.000 20.0 6 +F6C sp2_sp3_5 C1D C2D CMD H27 150.000 20.0 6 +F6C sp2_sp3_6 C3 C2 C1 O2A 120.000 20.0 6 +F6C sp2_sp3_7 C2 C1 O2A CGA 180.000 20.0 3 +F6C const_2 NA C1A C2A CAA 180.000 0.0 1 +F6C const_3 CHB C1B C2B CMB 0.000 0.0 1 +F6C const_4 CHC C1C C2C CMC 0.000 0.0 1 +F6C const_5 CHC C1C NC C4C 180.000 0.0 1 +F6C const_6 CHD C1D C2D CMD 0.000 0.0 1 +F6C sp2_sp3_8 C2C C3C CAC CBC -90.000 20.0 6 +F6C sp3_sp3_2 C3C CAC CBC H10 180.000 10.0 3 +F6C sp2_sp2_14 C1 C2 C3 C4 0.000 5.0 2 +F6C const_7 CAA C2A C3A CMA 0.000 0.0 1 +F6C const_8 CMB C2B C3B CAB 0.000 0.0 1 +F6C const_9 CMC C2C C3C CAC 0.000 0.0 1 +F6C const_10 CMD C2D C3D CAD 0.000 0.0 1 +F6C sp2_sp3_9 C2 C3 C4 H33 0.000 20.0 6 +F6C sp2_sp3_10 C2 C3 C5 C6 120.000 20.0 6 +F6C const_11 CMA C3A C4A CHB 0.000 0.0 1 +F6C sp2_sp2_15 C2D C3D CAD OBD 0.000 5.0 1 +F6C sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 +F6C const_12 CAB C3B C4B CHC 0.000 0.0 1 +F6C const_13 CAC C3C C4C CHD 0.000 0.0 1 +F6C const_14 CAD C3D C4D ND 180.000 0.0 1 +F6C const_15 CHD C4C NC C1C 180.000 0.0 1 +F6C sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +F6C sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +F6C const_16 CHA C1A NA C4A 180.000 0.0 1 +F6C const_17 CHB C4A NA C1A 180.000 0.0 1 +F6C sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +F6C sp3_sp3_6 C7 C8 C9 H43 180.000 10.0 3 +F6C sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +F6C sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +F6C sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +F6C sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +F6C sp3_sp3_11 C12 C13 C14 H53 180.000 10.0 3 +F6C sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +F6C sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +F6C sp2_sp3_12 O1A CGA CBA CAA 120.000 20.0 6 +F6C sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +F6C sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +F6C sp3_sp3_16 C17 C18 C19 H63 180.000 10.0 3 +F6C sp3_sp3_17 C17 C18 C20 H66 60.000 10.0 3 +F6C sp2_sp3_13 O1D CGD CBD CAD 0.000 20.0 6 +F6C sp2_sp3_14 C1A CHA CBD CGD -60.000 20.0 6 +F6C const_18 CHB C1B NB C4B 180.000 0.0 1 +F6C const_19 CHC C4B NB C1B 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -833,6 +815,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +F6C plan-17 MG 0.060 +F6C plan-17 NA 0.060 +F6C plan-17 C1A 0.060 +F6C plan-17 C4A 0.060 +F6C plan-18 MG 0.060 +F6C plan-18 NB 0.060 +F6C plan-18 C1B 0.060 +F6C plan-18 C4B 0.060 +F6C plan-19 MG 0.060 +F6C plan-19 ND 0.060 +F6C plan-19 C1D 0.060 +F6C plan-19 C4D 0.060 +F6C plan-20 MG 0.060 +F6C plan-20 NC 0.060 +F6C plan-20 C1C 0.060 +F6C plan-20 C4C 0.060 F6C plan-1 C1D 0.020 F6C plan-1 C2D 0.020 F6C plan-1 C3D 0.020 @@ -954,14 +952,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F6C acedrg 290 "dictionary generator" -F6C acedrg_database 12 "data source" -F6C rdkit 2019.09.1 "Chemoinformatics tool" -F6C servalcat 0.4.68 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -F6C servalcat 0.4.68 'optimization tool' +F6C acedrg 311 'dictionary generator' +F6C 'acedrg_database' 12 'data source' +F6C rdkit 2019.09.1 'Chemoinformatics tool' +F6C servalcat 0.4.93 'optimization tool' +F6C metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F6Q.cif b/f/F6Q.cif index c17f855b15..3946843cda 100644 --- a/f/F6Q.cif +++ b/f/F6Q.cif @@ -20,46 +20,46 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F6Q PD PD PD PD 2.00 -22.819 -2.470 -26.198 -F6Q OAU OAU O O 0 -28.683 -9.199 -30.001 -F6Q SAV SAV S S3 0 -27.588 -8.525 -29.359 -F6Q OAS OAS O O 0 -26.470 -9.327 -28.944 -F6Q OAT OAT O OH1 0 -28.100 -7.709 -28.202 -F6Q CAP CAP C CH2 0 -26.970 -7.335 -30.520 -F6Q CAO CAO C CH2 0 -25.853 -6.441 -29.960 -F6Q CAN CAN C CH2 0 -26.118 -4.942 -29.997 -F6Q NAM NAM N NR5 0 -25.010 -4.161 -29.435 -F6Q CAB CAB C CR56 0 -24.014 -3.580 -30.210 -F6Q CAC CAC C CR16 0 -23.785 -3.557 -31.585 -F6Q CAD CAD C CR16 0 -22.675 -2.868 -32.020 -F6Q CAE CAE C CR16 0 -21.816 -2.224 -31.128 -F6Q CAF CAF C CR16 0 -22.040 -2.246 -29.772 -F6Q CAA CAA C CR56 0 -23.160 -2.938 -29.310 -F6Q NAL NAL N NRD5 0 -23.620 -3.122 -28.022 -F6Q CAG CAG C CR5 0 -24.717 -3.850 -28.121 -F6Q CAH CAH C CR6 0 -25.301 -4.114 -26.787 -F6Q NAQ NAQ N NRD6 0 -24.593 -3.544 -25.798 -F6Q CAI CAI C CR16 0 -25.029 -3.718 -24.543 -F6Q CAK CAK C CR16 0 -26.151 -4.441 -24.215 -F6Q CAJ CAJ C CR16 0 -26.868 -5.021 -25.229 -F6Q CAR CAR C CR16 0 -26.445 -4.861 -26.530 -F6Q CL2 CL2 CL CL -1 -23.106 -0.822 -24.505 -F6Q CL1 CL1 CL CL -1 -20.445 -2.629 -26.271 -F6Q H16 H16 H H 0 -28.727 -7.124 -28.398 -F6Q H1 H1 H H 0 -27.711 -6.788 -30.819 -F6Q H2 H2 H H 0 -26.629 -7.809 -31.291 -F6Q H3 H3 H H 0 -25.021 -6.620 -30.467 -F6Q H4 H4 H H 0 -25.671 -6.700 -29.022 -F6Q H5 H5 H H 0 -26.931 -4.748 -29.488 -F6Q H6 H6 H H 0 -26.277 -4.666 -30.922 -F6Q H7 H7 H H 0 -24.359 -3.988 -32.192 -F6Q H8 H8 H H 0 -22.491 -2.832 -32.942 -F6Q H9 H9 H H 0 -21.068 -1.764 -31.462 -F6Q H10 H10 H H 0 -21.460 -1.811 -29.174 -F6Q H11 H11 H H 0 -24.534 -3.317 -23.846 -F6Q H12 H12 H H 0 -26.419 -4.536 -23.316 -F6Q H13 H13 H H 0 -27.643 -5.524 -25.040 -F6Q H14 H14 H H 0 -26.926 -5.253 -27.230 +F6Q PD PD PD PD 2.00 2.863 -0.163 -0.280 +F6Q OAU OAU O O 0 -5.137 -1.583 -1.263 +F6Q SAV SAV S S3 0 -5.688 -0.473 -0.535 +F6Q OAS OAS O O 0 -5.911 0.760 -1.238 +F6Q OAT OAT O OH1 0 -6.942 -0.895 0.179 +F6Q CAP CAP C CH2 0 -4.573 -0.118 0.796 +F6Q CAO CAO C CH2 0 -3.193 0.324 0.315 +F6Q CAN CAN C CH2 0 -2.219 0.705 1.420 +F6Q NAM NAM N NR5 0 -0.875 1.002 0.909 +F6Q CAB CAB C CR56 0 -0.431 2.291 0.637 +F6Q CAC CAC C CR16 0 -1.039 3.540 0.748 +F6Q CAD CAD C CR16 0 -0.288 4.634 0.382 +F6Q CAE CAE C CR16 0 1.022 4.503 -0.079 +F6Q CAF CAF C CR16 0 1.624 3.272 -0.190 +F6Q CAA CAA C CR56 0 0.879 2.151 0.176 +F6Q NAL NAL N NRD5 1 1.224 0.816 0.167 +F6Q CAG CAG C CR5 0 0.171 0.148 0.607 +F6Q CAH CAH C CR6 0 0.418 -1.319 0.638 +F6Q NAQ NAQ N NRD6 1 1.672 -1.654 0.275 +F6Q CAI CAI C CR16 0 1.996 -2.954 0.268 +F6Q CAK CAK C CR16 0 1.122 -3.960 0.599 +F6Q CAJ CAJ C CR16 0 -0.155 -3.617 0.961 +F6Q CAR CAR C CR16 0 -0.518 -2.288 0.979 +F6Q CL2 CL2 CL CL -1 4.636 0.232 1.180 +F6Q CL1 CL1 CL CL -1 3.385 -0.157 -2.551 +F6Q H16 H16 H H 0 -7.584 -1.191 -0.343 +F6Q H1 H1 H H 0 -4.482 -0.910 1.343 +F6Q H2 H2 H H 0 -4.960 0.579 1.345 +F6Q H3 H3 H H 0 -3.299 1.099 -0.292 +F6Q H4 H4 H H 0 -2.792 -0.406 -0.219 +F6Q H5 H5 H H 0 -2.155 -0.030 2.063 +F6Q H6 H6 H H 0 -2.565 1.485 1.899 +F6Q H7 H7 H H 0 -1.922 3.637 1.058 +F6Q H8 H8 H H 0 -0.669 5.492 0.445 +F6Q H9 H9 H H 0 1.505 5.273 -0.320 +F6Q H10 H10 H H 0 2.507 3.186 -0.501 +F6Q H11 H11 H H 0 2.876 -3.186 0.019 +F6Q H12 H12 H H 0 1.395 -4.862 0.578 +F6Q H13 H13 H H 0 -0.780 -4.284 1.194 +F6Q H14 H14 H H 0 -1.387 -2.046 1.224 loop_ _chem_comp_tree.comp_id @@ -166,10 +166,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F6Q NAL PD SING n 2.100 0.04 2.100 0.04 -F6Q NAQ PD SING n 2.100 0.04 2.100 0.04 -F6Q CL2 PD SING n 2.380 0.04 2.380 0.04 -F6Q PD CL1 SING n 2.380 0.04 2.380 0.04 +F6Q NAL PD SINGLE n 2.05 0.06 2.05 0.06 +F6Q NAQ PD SINGLE n 2.05 0.06 2.05 0.06 +F6Q CL2 PD SINGLE n 2.33 0.05 2.33 0.05 +F6Q PD CL1 SINGLE n 2.33 0.05 2.33 0.05 F6Q OAU SAV DOUBLE n 1.437 0.0100 1.437 0.0100 F6Q SAV OAS DOUBLE n 1.437 0.0100 1.437 0.0100 F6Q SAV OAT SINGLE n 1.503 0.0200 1.503 0.0200 @@ -287,6 +287,12 @@ F6Q CAR CAJ H13 120.350 1.50 F6Q CAH CAR CAJ 118.834 3.00 F6Q CAH CAR H14 120.373 2.66 F6Q CAJ CAR H14 120.793 1.50 +F6Q NAL PD NAQ 109.47 5.0 +F6Q NAL PD CL2 109.47 5.0 +F6Q NAL PD CL1 109.47 5.0 +F6Q NAQ PD CL2 109.47 5.0 +F6Q NAQ PD CL1 109.47 5.0 +F6Q CL2 PD CL1 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -336,6 +342,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +F6Q plan-4 PD 0.060 +F6Q plan-4 NAL 0.060 +F6Q plan-4 CAA 0.060 +F6Q plan-4 CAG 0.060 +F6Q plan-5 PD 0.060 +F6Q plan-5 NAQ 0.060 +F6Q plan-5 CAH 0.060 +F6Q plan-5 CAI 0.060 F6Q plan-1 CAA 0.020 F6Q plan-1 CAB 0.020 F6Q plan-1 CAC 0.020 @@ -397,7 +411,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F6Q acedrg 300 "dictionary generator" -F6Q acedrg_database 12 "data source" -F6Q rdkit 2019.09.1 "Chemoinformatics tool" -F6Q servalcat 0.4.88 'optimization tool' +F6Q acedrg 311 'dictionary generator' +F6Q 'acedrg_database' 12 'data source' +F6Q rdkit 2019.09.1 'Chemoinformatics tool' +F6Q servalcat 0.4.93 'optimization tool' +F6Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/F7T.cif b/f/F7T.cif index 5f1b6b901c..93bcd559e3 100644 --- a/f/F7T.cif +++ b/f/F7T.cif @@ -20,46 +20,46 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -F7T PT PT PT PT 2.00 -23.631 -2.079 -24.646 -F7T OAU OAU O O 0 -29.478 -7.351 -30.280 -F7T SAV SAV S S3 0 -30.027 -6.069 -29.931 -F7T OAS OAS O O 0 -31.460 -5.979 -29.875 -F7T OAT OAT O OH1 0 -29.510 -4.993 -30.848 -F7T CAP CAP C CH2 0 -29.437 -5.660 -28.309 -F7T CAO CAO C CH2 0 -27.904 -5.662 -28.173 -F7T CAN CAN C CH2 0 -27.326 -6.015 -26.807 -F7T NAM NAM N NR5 0 -26.830 -4.845 -26.071 -F7T CAB CAB C CR56 0 -27.612 -4.125 -25.178 -F7T CAC CAC C CR16 0 -28.936 -4.263 -24.763 -F7T CAD CAD C CR16 0 -29.398 -3.350 -23.842 -F7T CAE CAE C CR16 0 -28.582 -2.332 -23.346 -F7T CAF CAF C CR16 0 -27.277 -2.194 -23.755 -F7T CAA CAA C CR56 0 -26.789 -3.110 -24.687 -F7T NAL NAL N NRD5 0 -25.538 -3.207 -25.264 -F7T CAG CAG C CR5 0 -25.583 -4.249 -26.075 -F7T CAH CAH C CR6 0 -24.289 -4.457 -26.771 -F7T NAQ NAQ N NRD6 0 -23.315 -3.648 -26.320 -F7T CAI CAI C CR16 0 -22.106 -3.755 -26.890 -F7T CAK CAK C CR16 0 -21.814 -4.628 -27.910 -F7T CAJ CAJ C CR16 0 -22.814 -5.441 -28.373 -F7T CAR CAR C CR16 0 -24.066 -5.357 -27.807 -F7T CL2 CL2 CL CL -1 -22.420 -2.839 -22.486 -F7T CL1 CL1 CL CL -1 -22.301 -2.058 -22.423 -F7T H16 H16 H H 0 -28.641 -4.977 -30.981 -F7T H1 H1 H H 0 -29.820 -6.289 -27.682 -F7T H2 H2 H H 0 -29.767 -4.781 -28.078 -F7T H3 H3 H H 0 -27.568 -4.767 -28.429 -F7T H4 H4 H H 0 -27.528 -6.294 -28.835 -F7T H5 H5 H H 0 -26.586 -6.643 -26.931 -F7T H6 H6 H H 0 -28.003 -6.472 -26.267 -F7T H7 H7 H H 0 -29.492 -4.947 -25.092 -F7T H8 H8 H H 0 -30.287 -3.414 -23.540 -F7T H9 H9 H H 0 -28.933 -1.727 -22.718 -F7T H10 H10 H H 0 -26.730 -1.508 -23.419 -F7T H11 H11 H H 0 -21.418 -3.194 -26.569 -F7T H12 H12 H H 0 -20.947 -4.665 -28.280 -F7T H13 H13 H H 0 -22.648 -6.052 -29.073 -F7T H14 H14 H H 0 -24.756 -5.906 -28.117 +F7T PT PT PT PT 2.00 2.305 -0.068 0.171 +F7T OAU OAU O O 0 -6.371 0.575 1.429 +F7T SAV SAV S S3 0 -6.019 -0.539 0.591 +F7T OAS OAS O O 0 -5.265 -1.616 1.172 +F7T OAT OAT O OH1 0 -7.244 -1.078 -0.094 +F7T CAP CAP C CH2 0 -5.060 0.103 -0.753 +F7T CAO CAO C CH2 0 -3.732 0.706 -0.301 +F7T CAN CAN C CH2 0 -2.761 1.063 -1.418 +F7T NAM NAM N NR5 0 -1.398 1.287 -0.922 +F7T CAB CAB C CR56 0 -0.896 2.547 -0.619 +F7T CAC CAC C CR16 0 -1.453 3.823 -0.684 +F7T CAD CAD C CR16 0 -0.650 4.874 -0.298 +F7T CAE CAE C CR16 0 0.660 4.673 0.138 +F7T CAF CAF C CR16 0 1.211 3.416 0.202 +F7T CAA CAA C CR56 0 0.414 2.339 -0.184 +F7T NAL NAL N NRD5 1 0.702 0.991 -0.221 +F7T CAG CAG C CR5 0 -0.385 0.381 -0.662 +F7T CAH CAH C CR6 0 -0.200 -1.093 -0.740 +F7T NAQ NAQ N NRD6 1 1.045 -1.490 -0.409 +F7T CAI CAI C CR16 0 1.315 -2.802 -0.446 +F7T CAK CAK C CR16 0 0.394 -3.761 -0.787 +F7T CAJ CAJ C CR16 0 -0.875 -3.356 -1.115 +F7T CAR CAR C CR16 0 -1.182 -2.013 -1.089 +F7T CL2 CL2 CL CL -1 4.072 0.298 -1.303 +F7T CL1 CL1 CL CL -1 2.858 -0.153 2.433 +F7T H16 H16 H H 0 -7.874 -1.367 0.447 +F7T H1 H1 H H 0 -5.578 0.781 -1.208 +F7T H2 H2 H H 0 -4.893 -0.614 -1.382 +F7T H3 H3 H H 0 -3.285 0.069 0.311 +F7T H4 H4 H H 0 -3.917 1.524 0.225 +F7T H5 H5 H H 0 -3.080 1.867 -1.875 +F7T H6 H6 H H 0 -2.741 0.339 -2.077 +F7T H7 H7 H H 0 -2.335 3.967 -0.977 +F7T H8 H8 H H 0 -0.995 5.748 -0.330 +F7T H9 H9 H H 0 1.178 5.415 0.393 +F7T H10 H10 H H 0 2.094 3.284 0.496 +F7T H11 H11 H H 0 2.189 -3.078 -0.219 +F7T H12 H12 H H 0 0.628 -4.674 -0.797 +F7T H13 H13 H H 0 -1.531 -3.989 -1.354 +F7T H14 H14 H H 0 -2.045 -1.728 -1.310 loop_ _chem_comp_tree.comp_id @@ -166,10 +166,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -F7T NAL PT SING n 2.310 0.04 2.310 0.04 -F7T NAQ PT SING n 2.310 0.04 2.310 0.04 -F7T PT CL2 SING n 2.590 0.04 2.590 0.04 -F7T PT CL1 SING n 2.590 0.04 2.590 0.04 +F7T NAL PT SINGLE n 2.05 0.06 2.05 0.06 +F7T NAQ PT SINGLE n 2.05 0.06 2.05 0.06 +F7T PT CL2 SINGLE n 2.33 0.04 2.33 0.04 +F7T PT CL1 SINGLE n 2.33 0.04 2.33 0.04 F7T OAU SAV DOUBLE n 1.437 0.0100 1.437 0.0100 F7T SAV OAS DOUBLE n 1.437 0.0100 1.437 0.0100 F7T SAV OAT SINGLE n 1.503 0.0200 1.503 0.0200 @@ -287,6 +287,12 @@ F7T CAR CAJ H13 120.350 1.50 F7T CAH CAR CAJ 118.834 3.00 F7T CAH CAR H14 120.373 2.66 F7T CAJ CAR H14 120.793 1.50 +F7T NAL PT NAQ 109.47 5.0 +F7T NAL PT CL2 109.47 5.0 +F7T NAL PT CL1 109.47 5.0 +F7T NAQ PT CL2 109.47 5.0 +F7T NAQ PT CL1 109.47 5.0 +F7T CL2 PT CL1 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -336,6 +342,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +F7T plan-4 PT 0.060 +F7T plan-4 NAL 0.060 +F7T plan-4 CAA 0.060 +F7T plan-4 CAG 0.060 +F7T plan-5 PT 0.060 +F7T plan-5 NAQ 0.060 +F7T plan-5 CAH 0.060 +F7T plan-5 CAI 0.060 F7T plan-1 CAA 0.020 F7T plan-1 CAB 0.020 F7T plan-1 CAC 0.020 @@ -397,7 +411,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -F7T acedrg 300 "dictionary generator" -F7T acedrg_database 12 "data source" -F7T rdkit 2019.09.1 "Chemoinformatics tool" -F7T servalcat 0.4.88 'optimization tool' +F7T acedrg 311 'dictionary generator' +F7T 'acedrg_database' 12 'data source' +F7T rdkit 2019.09.1 'Chemoinformatics tool' +F7T servalcat 0.4.93 'optimization tool' +F7T metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FC6.cif b/f/FC6.cif index 27158decbb..7ac705d906 100644 --- a/f/FC6.cif +++ b/f/FC6.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FC6 FC6 HEXACYANOFERRATE(3-) NON-POLYMER 12 12 . data_comp_FC6 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,19 +20,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FC6 FE2 FE2 FE FE 6.00 31.040 -3.575 38.135 -FC6 N24 N24 N NSP 0 29.455 -1.675 40.132 -FC6 C24 C24 C C -1 30.077 -2.422 39.347 -FC6 C21 C21 C C -1 30.090 -5.103 38.835 -FC6 N25 N25 N NSP 0 29.475 -6.092 39.288 -FC6 C22 C22 C C -1 29.663 -3.328 36.806 -FC6 N22 N22 N NSP 0 28.772 -3.168 35.943 -FC6 C26 C26 C C -1 32.417 -3.823 39.465 -FC6 N21 N21 N NSP 0 33.310 -3.983 40.325 -FC6 C23 C23 C C -1 31.990 -2.048 37.435 -FC6 N23 N23 N NSP 0 32.604 -1.058 36.983 -FC6 C11 C11 C C -1 32.002 -4.729 36.924 -FC6 N11 N11 N NSP 0 32.625 -5.478 36.140 +FC6 FE2 FE2 FE FE 6.00 31.068 -3.563 38.194 +FC6 N24 N24 N NSP 0 29.438 -1.742 40.228 +FC6 C24 C24 C C -1 30.079 -2.458 39.428 +FC6 C21 C21 C C -1 30.208 -5.134 38.911 +FC6 N25 N25 N NSP 0 29.651 -6.152 39.376 +FC6 C22 C22 C C -1 29.651 -3.380 36.896 +FC6 N22 N22 N NSP 0 28.734 -3.262 36.055 +FC6 C26 C26 C C -1 32.485 -3.745 39.492 +FC6 N21 N21 N NSP 0 33.402 -3.863 40.332 +FC6 C23 C23 C C -1 31.928 -1.991 37.476 +FC6 N23 N23 N NSP 0 32.485 -0.973 37.011 +FC6 C11 C11 C C -1 32.057 -4.668 36.959 +FC6 N11 N11 N NSP 0 32.698 -5.383 36.159 loop_ _chem_comp_tree.comp_id @@ -82,12 +81,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FC6 C24 FE2 SING n 1.93 0.03 1.93 0.03 -FC6 FE2 C21 SING n 1.93 0.03 1.93 0.03 -FC6 FE2 C22 SING n 1.93 0.03 1.93 0.03 -FC6 FE2 C26 SING n 1.93 0.03 1.93 0.03 -FC6 FE2 C23 SING n 1.93 0.03 1.93 0.03 -FC6 FE2 C11 SING n 1.93 0.03 1.93 0.03 +FC6 C24 FE2 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C21 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C22 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C26 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C23 SINGLE n 1.93 0.03 1.93 0.03 +FC6 FE2 C11 SINGLE n 1.93 0.03 1.93 0.03 FC6 N24 C24 TRIPLE n 1.250 0.0200 1.250 0.0200 FC6 C21 N25 TRIPLE n 1.250 0.0200 1.250 0.0200 FC6 C22 N22 TRIPLE n 1.250 0.0200 1.250 0.0200 @@ -108,35 +107,29 @@ FC6 FE2 C22 N22 180.00 5.0 FC6 FE2 C26 N21 180.00 5.0 FC6 FE2 C23 N23 180.00 5.0 FC6 FE2 C11 N11 180.00 5.0 -FC6 C22 FE2 C11 90.003 2.219 -FC6 C22 FE2 C24 90.003 2.219 -FC6 C22 FE2 C21 90.003 2.219 -FC6 C22 FE2 C26 180.0 2.725 -FC6 C22 FE2 C23 90.003 2.219 -FC6 C11 FE2 C24 180.0 2.725 -FC6 C11 FE2 C21 90.003 2.219 -FC6 C11 FE2 C26 90.003 2.219 -FC6 C11 FE2 C23 90.003 2.219 -FC6 C24 FE2 C21 90.003 2.219 -FC6 C24 FE2 C26 90.003 2.219 -FC6 C24 FE2 C23 90.003 2.219 -FC6 C21 FE2 C26 90.003 2.219 -FC6 C21 FE2 C23 180.0 2.725 -FC6 C26 FE2 C23 90.003 2.219 +FC6 C22 FE2 C11 90.0 2.22 +FC6 C22 FE2 C24 90.0 2.22 +FC6 C22 FE2 C21 90.0 2.22 +FC6 C22 FE2 C26 180.0 2.72 +FC6 C22 FE2 C23 90.0 2.22 +FC6 C11 FE2 C24 180.0 2.72 +FC6 C11 FE2 C21 90.0 2.22 +FC6 C11 FE2 C26 90.0 2.22 +FC6 C11 FE2 C23 90.0 2.22 +FC6 C24 FE2 C21 90.0 2.22 +FC6 C24 FE2 C26 90.0 2.22 +FC6 C24 FE2 C23 90.0 2.22 +FC6 C21 FE2 C26 90.0 2.22 +FC6 C21 FE2 C23 180.0 2.72 +FC6 C26 FE2 C23 90.0 2.22 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FC6 acedrg 287 "dictionary generator" -FC6 acedrg_database 12 "data source" -FC6 rdkit 2019.09.1 "Chemoinformatics tool" -FC6 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FC6 servalcat 0.4.62 'optimization tool' +FC6 acedrg 311 'dictionary generator' +FC6 'acedrg_database' 12 'data source' +FC6 rdkit 2019.09.1 'Chemoinformatics tool' +FC6 servalcat 0.4.93 'optimization tool' +FC6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FCE.cif b/f/FCE.cif index 6082a25b95..9a69123977 100644 --- a/f/FCE.cif +++ b/f/FCE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FCE FCE FERRICHROME NON-POLYMER 90 48 . data_comp_FCE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,97 +20,97 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FCE FE FE FE FE 3.00 61.909 63.481 3.799 -FCE C1 C1 C C 0 60.633 62.984 -1.910 -FCE N1 N1 N NH1 0 61.285 61.536 -0.070 -FCE O1 O1 O O 0 60.962 64.137 -1.586 -FCE C2 C2 C C 0 65.725 64.483 -4.791 -FCE N2 N2 N NH1 0 63.341 63.793 -4.746 -FCE O2 O2 O O 0 65.548 65.622 -4.319 -FCE C3 C3 C C 0 59.339 64.051 3.681 -FCE N3 N3 N NH1 0 64.092 61.136 0.458 -FCE O3 O3 O O 0 60.171 64.369 4.529 -FCE C4 C4 C C 0 61.869 60.326 -0.211 -FCE N4 N4 N NH1 0 66.229 62.952 -1.953 -FCE O4 O4 O O 0 61.436 59.444 -0.970 -FCE C5 C5 C C 0 62.302 62.999 -5.035 -FCE N5 N5 N NH0 0 59.406 62.818 3.137 -FCE O5 O5 O O 0 62.362 62.051 -5.841 -FCE C6 C6 C C 0 63.250 61.822 5.416 -FCE N6 N6 N NH0 0 63.833 61.616 4.219 -FCE O6 O6 O O 0 62.081 62.199 5.460 -FCE C7 C7 C C 0 64.699 61.471 -0.697 -FCE N7 N7 N NH1 0 60.692 62.535 -3.178 -FCE O7 O7 O O 0 64.679 60.749 -1.707 -FCE C8 C8 C C 0 67.207 63.886 -2.119 -FCE N8 N8 N NH0 0 62.645 65.444 2.188 -FCE O8 O8 O O 0 63.192 65.061 4.312 -FCE C9 C9 C C 0 62.940 65.877 3.427 -FCE N9 N9 N NH1 0 66.851 63.783 -4.616 -FCE C10 C10 C CH1 0 60.135 62.012 -0.829 -FCE O10 O10 O OC -1 60.545 62.193 3.077 -FCE C11 C11 C CH2 0 64.586 63.786 -5.519 -FCE O11 O11 O OC -1 63.708 62.505 3.272 -FCE C13 C13 C CH1 0 63.144 60.035 0.594 -FCE C14 C14 C CH2 0 60.975 63.334 -4.373 -FCE O14 O14 O OC -1 61.723 64.549 2.009 -FCE C16 C16 C CH1 0 65.400 62.838 -0.759 -FCE C17 C17 C CH2 0 67.784 64.048 -3.519 -FCE O17 O17 O O 0 67.618 64.628 -1.205 -FCE C18 C18 C CH2 0 59.063 62.632 0.085 -FCE C21 C21 C CH2 0 62.726 59.678 2.032 -FCE C24 C24 C CH2 0 64.377 63.990 -0.656 -FCE C25 C25 C CH2 0 58.361 61.673 1.085 -FCE C27 C27 C CH2 0 63.806 59.331 3.076 -FCE C29 C29 C CH2 0 64.487 64.869 0.606 -FCE C30 C30 C CH2 0 58.335 61.970 2.605 -FCE C32 C32 C CH2 0 64.605 60.454 3.768 -FCE C34 C34 C CH2 0 63.306 65.797 0.930 -FCE C35 C35 C CH3 0 64.060 61.688 6.692 -FCE C36 C36 C CH3 0 58.309 65.060 3.209 -FCE C37 C37 C CH3 0 62.864 67.360 3.739 -FCE H1 H1 H H 0 61.640 62.086 0.512 -FCE H2 H2 H H 0 63.272 64.389 -4.090 -FCE H4 H4 H H 0 64.233 61.653 1.147 -FCE H5 H5 H H 0 66.065 62.401 -2.612 -FCE H7 H7 H H 0 60.517 61.681 -3.345 -FCE H9 H9 H H 0 67.017 63.069 -5.116 -FCE H10 H10 H H 0 59.720 61.233 -1.287 -FCE H11 H11 H H 0 64.843 62.857 -5.712 -FCE H12 H12 H H 0 64.436 64.239 -6.377 -FCE H13 H13 H H 0 63.570 59.228 0.196 -FCE H14 H14 H H 0 60.261 63.184 -5.030 -FCE H15 H15 H H 0 60.962 64.289 -4.145 -FCE H16 H16 H H 0 66.010 62.887 0.026 -FCE H17 H17 H H 0 68.123 64.966 -3.606 -FCE H18 H18 H H 0 68.554 63.444 -3.604 -FCE H19 H19 H H 0 58.373 63.029 -0.486 -FCE H20 H20 H H 0 59.477 63.365 0.583 -FCE H21 H21 H H 0 62.115 58.913 1.979 -FCE H22 H22 H H 0 62.207 60.423 2.380 -FCE H23 H23 H H 0 63.473 63.610 -0.690 -FCE H24 H24 H H 0 64.476 64.569 -1.441 -FCE H25 H25 H H 0 58.747 60.776 0.977 -FCE H26 H26 H H 0 57.427 61.585 0.796 -FCE H27 H27 H H 0 63.377 58.801 3.783 -FCE H28 H28 H H 0 64.455 58.727 2.653 -FCE H29 H29 H H 0 65.291 65.427 0.522 -FCE H30 H30 H H 0 64.635 64.286 1.384 -FCE H31 H31 H H 0 58.369 61.122 3.066 -FCE H32 H32 H H 0 57.483 62.367 2.814 -FCE H33 H33 H H 0 65.285 60.756 3.151 -FCE H34 H34 H H 0 65.061 60.066 4.523 -FCE H35 H35 H H 0 62.662 65.758 0.209 -FCE H36 H36 H H 0 63.635 66.701 0.980 -FCE H37 H37 H H 0 65.002 61.794 6.492 -FCE H38 H38 H H 0 63.909 60.812 7.079 -FCE H39 H39 H H 0 63.785 62.370 7.322 -FCE H40 H40 H H 0 58.522 65.933 3.572 -FCE H41 H41 H H 0 57.429 64.792 3.517 -FCE H42 H42 H H 0 58.315 65.100 2.242 -FCE H43 H43 H H 0 62.369 67.815 3.041 -FCE H44 H44 H H 0 63.760 67.725 3.788 -FCE H45 H45 H H 0 62.416 67.488 4.588 +FCE FE FE FE FE 3.00 63.945 63.812 3.526 +FCE C1 C1 C C 0 59.477 62.808 -0.116 +FCE N1 N1 N NH1 0 61.220 61.471 0.930 +FCE O1 O1 O O 0 59.715 64.025 -0.035 +FCE C2 C2 C C 0 61.676 63.892 -5.631 +FCE N2 N2 N NH1 0 59.437 63.677 -4.567 +FCE O2 O2 O O 0 62.009 64.978 -5.119 +FCE C3 C3 C C 0 61.735 64.468 4.864 +FCE N3 N3 N NH1 0 63.868 60.999 -0.196 +FCE O3 O3 O O 0 62.848 64.981 4.742 +FCE C4 C4 C C 0 61.641 60.244 0.555 +FCE N4 N4 N NH1 0 63.927 62.572 -3.538 +FCE O4 O4 O O 0 60.870 59.336 0.208 +FCE C5 C5 C C 0 59.491 62.754 -3.600 +FCE N5 N5 N NH0 0 61.607 63.135 4.672 +FCE O5 O5 O O 0 60.248 61.763 -3.635 +FCE C6 C6 C C 0 65.646 62.010 4.563 +FCE N6 N6 N NH0 0 65.621 61.743 3.235 +FCE O6 O6 O O 0 65.238 63.110 4.937 +FCE C7 C7 C C 0 63.740 61.192 -1.526 +FCE N7 N7 N NH1 0 58.937 62.242 -1.211 +FCE O7 O7 O O 0 63.104 60.408 -2.252 +FCE C8 C8 C C 0 64.654 63.092 -4.569 +FCE N8 N8 N NH0 0 63.578 65.203 1.242 +FCE O8 O8 O O 0 65.094 65.319 2.871 +FCE C9 C9 C C 0 64.776 65.616 1.719 +FCE N9 N9 N NH1 0 62.557 62.970 -6.039 +FCE C10 C10 C CH1 0 59.828 61.885 1.061 +FCE O10 O10 O OC -1 62.620 62.439 4.233 +FCE C11 C11 C CH2 0 60.200 63.570 -5.810 +FCE O11 O11 O OC -1 65.100 62.610 2.411 +FCE C13 C13 C CH1 0 63.152 59.964 0.545 +FCE C14 C14 C CH2 0 58.531 62.939 -2.434 +FCE O14 O14 O OC -1 62.806 64.447 1.977 +FCE C16 C16 C CH1 0 64.434 62.403 -2.180 +FCE C17 C17 C CH2 0 64.006 63.159 -5.946 +FCE O17 O17 O O 0 65.820 63.515 -4.442 +FCE C18 C18 C CH2 0 59.556 62.523 2.435 +FCE C21 C21 C CH2 0 63.588 59.743 2.005 +FCE C24 C24 C CH2 0 64.347 63.749 -1.433 +FCE C25 C25 C CH2 0 59.795 61.633 3.681 +FCE C27 C27 C CH2 0 65.069 59.433 2.316 +FCE C29 C29 C CH2 0 62.958 64.269 -1.023 +FCE C30 C30 C CH2 0 60.476 62.236 4.928 +FCE C32 C32 C CH2 0 66.079 60.591 2.450 +FCE C34 C34 C CH2 0 62.916 65.454 -0.044 +FCE C35 C35 C CH3 0 66.127 61.010 5.610 +FCE C36 C36 C CH3 0 60.537 65.350 5.176 +FCE C37 C37 C CH3 0 65.734 66.442 0.875 +FCE H1 H1 H H 0 61.836 62.068 1.107 +FCE H2 H2 H H 0 58.923 64.395 -4.471 +FCE H4 H4 H H 0 64.408 61.521 0.241 +FCE H5 H5 H H 0 63.109 62.317 -3.692 +FCE H7 H7 H H 0 58.808 61.364 -1.227 +FCE H9 H9 H H 0 62.277 62.202 -6.384 +FCE H10 H10 H H 0 59.254 61.076 0.992 +FCE H11 H11 H H 0 60.101 62.662 -6.171 +FCE H12 H12 H H 0 59.825 64.192 -6.471 +FCE H13 H13 H H 0 63.291 59.106 0.060 +FCE H14 H14 H H 0 57.648 62.609 -2.709 +FCE H15 H15 H H 0 58.438 63.899 -2.250 +FCE H16 H16 H H 0 65.398 62.169 -2.252 +FCE H17 H17 H H 0 64.230 64.032 -6.336 +FCE H18 H18 H H 0 64.441 62.482 -6.510 +FCE H19 H19 H H 0 58.622 62.819 2.451 +FCE H20 H20 H H 0 60.111 63.326 2.510 +FCE H21 H21 H H 0 63.055 59.001 2.361 +FCE H22 H22 H H 0 63.332 60.537 2.514 +FCE H23 H23 H H 0 64.767 64.432 -1.995 +FCE H24 H24 H H 0 64.895 63.673 -0.623 +FCE H25 H25 H H 0 60.321 60.846 3.416 +FCE H26 H26 H H 0 58.924 61.281 3.967 +FCE H27 H27 H H 0 65.098 58.922 3.155 +FCE H28 H28 H H 0 65.408 58.825 1.624 +FCE H29 H29 H H 0 62.447 63.535 -0.621 +FCE H30 H30 H H 0 62.475 64.534 -1.835 +FCE H31 H31 H H 0 60.788 61.503 5.474 +FCE H32 H32 H H 0 59.805 62.698 5.437 +FCE H33 H33 H H 0 66.308 60.889 1.559 +FCE H34 H34 H H 0 66.886 60.241 2.846 +FCE H35 H35 H H 0 61.989 65.672 0.121 +FCE H36 H36 H H 0 63.316 66.216 -0.474 +FCE H37 H37 H H 0 66.641 60.304 5.195 +FCE H38 H38 H H 0 65.362 60.626 6.065 +FCE H39 H39 H H 0 66.686 61.467 6.257 +FCE H40 H40 H H 0 60.817 66.277 5.201 +FCE H41 H41 H H 0 60.168 65.103 6.037 +FCE H42 H42 H H 0 59.863 65.236 4.489 +FCE H43 H43 H H 0 65.964 65.951 0.071 +FCE H44 H44 H H 0 66.540 66.620 1.382 +FCE H45 H45 H H 0 65.314 67.281 0.634 loop_ _chem_comp_acedrg.comp_id @@ -218,12 +217,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FCE O14 FE SING n 2.04 0.08 2.04 0.08 -FCE O11 FE SING n 2.04 0.08 2.04 0.08 -FCE O8 FE SING n 2.04 0.08 2.04 0.08 -FCE FE O10 SING n 2.04 0.08 2.04 0.08 -FCE FE O6 SING n 2.04 0.08 2.04 0.08 -FCE FE O3 SING n 2.04 0.08 2.04 0.08 +FCE O14 FE SINGLE n 2.04 0.08 2.04 0.08 +FCE O11 FE SINGLE n 2.04 0.08 2.04 0.08 +FCE O8 FE SINGLE n 2.04 0.08 2.04 0.08 +FCE FE O10 SINGLE n 2.04 0.08 2.04 0.08 +FCE FE O6 SINGLE n 2.04 0.08 2.04 0.08 +FCE FE O3 SINGLE n 2.04 0.08 2.04 0.08 FCE N9 C17 SINGLE n 1.459 0.0116 1.459 0.0116 FCE C2 N9 SINGLE n 1.330 0.0100 1.330 0.0100 FCE C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 @@ -490,21 +489,21 @@ FCE C9 C37 H45 109.439 1.50 FCE H43 C37 H44 109.363 2.66 FCE H43 C37 H45 109.363 2.66 FCE H44 C37 H45 109.363 2.66 -FCE O6 FE O10 90.016 6.122 -FCE O6 FE O11 90.016 6.122 -FCE O6 FE O3 90.016 6.122 -FCE O6 FE O8 90.016 6.122 -FCE O6 FE O14 180.0 10.177 -FCE O10 FE O11 90.016 6.122 -FCE O10 FE O3 90.016 6.122 -FCE O10 FE O8 180.0 10.177 -FCE O10 FE O14 90.016 6.122 -FCE O11 FE O3 180.0 10.177 -FCE O11 FE O8 90.016 6.122 -FCE O11 FE O14 90.016 6.122 -FCE O3 FE O8 90.016 6.122 -FCE O3 FE O14 90.016 6.122 -FCE O8 FE O14 90.016 6.122 +FCE O6 FE O8 90.02 6.12 +FCE O6 FE O11 90.02 6.12 +FCE O6 FE O3 90.02 6.12 +FCE O6 FE O14 180.0 10.18 +FCE O6 FE O10 90.02 6.12 +FCE O8 FE O11 90.02 6.12 +FCE O8 FE O3 90.02 6.12 +FCE O8 FE O14 90.02 6.12 +FCE O8 FE O10 180.0 10.18 +FCE O11 FE O3 180.0 10.18 +FCE O11 FE O14 90.02 6.12 +FCE O11 FE O10 90.02 6.12 +FCE O3 FE O14 90.02 6.12 +FCE O3 FE O10 90.02 6.12 +FCE O14 FE O10 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -516,51 +515,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FCE sp2_sp2_17 C10 C1 N7 C14 180.000 5.0 2 -FCE sp2_sp2_20 O1 C1 N7 H7 180.000 5.0 2 -FCE sp2_sp3_55 N7 C1 C10 N1 0.000 20.0 6 -FCE sp2_sp2_9 C17 C8 N4 C16 180.000 5.0 2 -FCE sp2_sp2_12 O17 C8 N4 H5 180.000 5.0 2 -FCE sp2_sp3_31 C8 N4 C16 C24 0.000 20.0 6 -FCE sp2_sp3_26 N2 C5 C14 N7 120.000 20.0 6 -FCE sp2_sp3_98 O10 N5 C30 C25 120.000 20.0 6 -FCE sp2_sp2_29 C35 C6 N6 C32 180.000 5.0 2 -FCE sp2_sp2_32 O6 C6 N6 O11 180.000 5.0 2 -FCE sp2_sp3_91 N6 C6 C35 H37 0.000 20.0 6 -FCE sp2_sp3_86 O11 N6 C32 C27 120.000 20.0 6 -FCE sp2_sp3_43 O7 C7 C16 N4 0.000 20.0 6 -FCE sp2_sp3_38 C1 N7 C14 C5 120.000 20.0 6 -FCE sp2_sp3_67 C4 N1 C10 C1 0.000 20.0 6 -FCE sp2_sp2_21 C13 C4 N1 C10 180.000 5.0 2 -FCE sp2_sp2_24 O4 C4 N1 H1 180.000 5.0 2 -FCE sp2_sp3_8 O17 C8 C17 N9 120.000 20.0 6 -FCE sp2_sp2_25 C37 C9 N8 C34 180.000 5.0 2 -FCE sp2_sp2_28 O8 C9 N8 O14 180.000 5.0 2 -FCE sp2_sp3_50 C9 N8 C34 C29 120.000 20.0 6 -FCE sp2_sp3_73 N8 C9 C37 H43 0.000 20.0 6 -FCE sp2_sp3_2 C2 N9 C17 C8 120.000 20.0 6 -FCE sp3_sp3_37 C1 C10 C18 C25 180.000 10.0 3 -FCE sp3_sp3_28 N3 C13 C21 C27 180.000 10.0 3 -FCE sp3_sp3_1 N4 C16 C24 C29 180.000 10.0 3 -FCE sp3_sp3_64 C10 C18 C25 C30 180.000 10.0 3 -FCE sp3_sp3_55 C13 C21 C27 C32 180.000 10.0 3 -FCE sp3_sp3_10 C16 C24 C29 C34 180.000 10.0 3 -FCE sp3_sp3_73 C18 C25 C30 N5 180.000 10.0 3 -FCE sp2_sp2_1 C11 C2 N9 C17 180.000 5.0 2 -FCE sp2_sp2_4 O2 C2 N9 H9 180.000 5.0 2 -FCE sp2_sp3_14 N9 C2 C11 N2 120.000 20.0 6 -FCE sp3_sp3_46 C21 C27 C32 N6 180.000 10.0 3 -FCE sp3_sp3_19 C24 C29 C34 N8 180.000 10.0 3 -FCE sp2_sp2_5 C14 C5 N2 C11 180.000 5.0 2 -FCE sp2_sp2_8 O5 C5 N2 H2 180.000 5.0 2 -FCE sp2_sp3_20 C5 N2 C11 C2 120.000 20.0 6 -FCE sp2_sp2_33 C36 C3 N5 C30 180.000 5.0 2 -FCE sp2_sp2_36 O3 C3 N5 O10 180.000 5.0 2 -FCE sp2_sp3_103 O3 C3 C36 H40 0.000 20.0 6 -FCE sp2_sp2_13 C16 C7 N3 C13 180.000 5.0 2 -FCE sp2_sp2_16 O7 C7 N3 H4 180.000 5.0 2 -FCE sp2_sp3_61 C7 N3 C13 C4 0.000 20.0 6 -FCE sp2_sp3_79 N1 C4 C13 N3 0.000 20.0 6 +FCE sp2_sp2_1 O1 C1 N7 C14 0.000 5.0 2 +FCE sp2_sp3_1 N7 C1 C10 N1 0.000 20.0 6 +FCE sp2_sp2_2 C17 C8 N4 C16 180.000 5.0 2 +FCE sp2_sp3_2 C8 N4 C16 C24 0.000 20.0 6 +FCE sp2_sp3_3 N2 C5 C14 N7 120.000 20.0 6 +FCE sp2_sp3_4 O10 N5 C30 C25 120.000 20.0 6 +FCE sp2_sp2_3 O6 C6 N6 C32 0.000 5.0 2 +FCE sp2_sp3_5 N6 C6 C35 H37 0.000 20.0 6 +FCE sp2_sp3_6 O11 N6 C32 C27 120.000 20.0 6 +FCE sp2_sp3_7 O7 C7 C16 N4 0.000 20.0 6 +FCE sp2_sp3_8 C1 N7 C14 C5 120.000 20.0 6 +FCE sp2_sp3_9 C4 N1 C10 C1 0.000 20.0 6 +FCE sp2_sp2_4 C13 C4 N1 C10 180.000 5.0 2 +FCE sp2_sp3_10 O17 C8 C17 N9 120.000 20.0 6 +FCE sp2_sp2_5 C37 C9 N8 C34 180.000 5.0 2 +FCE sp2_sp3_11 C9 N8 C34 C29 120.000 20.0 6 +FCE sp2_sp3_12 N8 C9 C37 H43 0.000 20.0 6 +FCE sp2_sp3_13 C2 N9 C17 C8 120.000 20.0 6 +FCE sp3_sp3_1 C1 C10 C18 C25 180.000 10.0 3 +FCE sp3_sp3_2 N3 C13 C21 C27 180.000 10.0 3 +FCE sp3_sp3_3 N4 C16 C24 C29 180.000 10.0 3 +FCE sp3_sp3_4 C10 C18 C25 C30 180.000 10.0 3 +FCE sp3_sp3_5 C13 C21 C27 C32 180.000 10.0 3 +FCE sp3_sp3_6 C16 C24 C29 C34 180.000 10.0 3 +FCE sp3_sp3_7 C18 C25 C30 N5 180.000 10.0 3 +FCE sp2_sp2_6 C11 C2 N9 C17 180.000 5.0 2 +FCE sp2_sp3_14 N9 C2 C11 N2 120.000 20.0 6 +FCE sp3_sp3_8 C21 C27 C32 N6 180.000 10.0 3 +FCE sp3_sp3_9 C24 C29 C34 N8 180.000 10.0 3 +FCE sp2_sp2_7 O5 C5 N2 C11 0.000 5.0 2 +FCE sp2_sp3_15 C5 N2 C11 C2 120.000 20.0 6 +FCE sp2_sp2_8 O3 C3 N5 O10 180.000 5.0 2 +FCE sp2_sp3_16 O3 C3 C36 H40 0.000 20.0 6 +FCE sp2_sp2_9 C16 C7 N3 C13 180.000 5.0 2 +FCE sp2_sp3_17 C7 N3 C13 C4 0.000 20.0 6 +FCE sp2_sp3_18 N1 C4 C13 N3 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -657,14 +647,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FCE acedrg 290 "dictionary generator" -FCE acedrg_database 12 "data source" -FCE rdkit 2019.09.1 "Chemoinformatics tool" -FCE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FCE servalcat 0.4.62 'optimization tool' +FCE acedrg 311 'dictionary generator' +FCE 'acedrg_database' 12 'data source' +FCE rdkit 2019.09.1 'Chemoinformatics tool' +FCE servalcat 0.4.93 'optimization tool' +FCE metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FCI.cif b/f/FCI.cif index 681ffc192a..1ffd505841 100644 --- a/f/FCI.cif +++ b/f/FCI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FCI FCI FERRICROCIN-IRON NON-POLYMER 94 50 . data_comp_FCI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,101 +20,101 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FCI FE FE FE FE 3.00 81.452 73.005 51.800 -FCI C1 C1 C C 0 82.967 70.044 55.834 -FCI C2 C2 C C 0 83.947 73.943 60.728 -FCI C3 C3 C C 0 82.418 70.973 50.241 -FCI C4 C4 C C 0 79.482 70.457 55.415 -FCI C5 C5 C C 0 83.884 71.119 59.105 -FCI C6 C6 C C 0 79.241 74.171 50.840 -FCI C7 C7 C C 0 79.496 73.113 57.048 -FCI C8 C8 C C 0 81.087 74.884 59.775 -FCI C9 C9 C C 0 83.234 74.812 52.653 -FCI C10 C10 C CH1 0 81.761 69.500 55.050 -FCI C11 C11 C CH1 0 85.079 72.947 60.433 -FCI C13 C13 C CH1 0 78.561 71.678 55.265 -FCI C14 C14 C CH2 0 84.152 70.069 58.037 -FCI C16 C16 C CH1 0 80.389 74.301 57.452 -FCI C17 C17 C CH2 0 81.522 74.318 61.117 -FCI C18 C18 C CH2 0 82.166 68.942 53.672 -FCI C21 C21 C CH2 0 78.045 71.717 53.815 -FCI C24 C24 C CH2 0 81.532 74.741 56.515 -FCI C25 C25 C CH2 0 81.057 68.523 52.680 -FCI C27 C27 C CH2 0 77.163 72.893 53.346 -FCI C29 C29 C CH2 0 82.576 73.683 56.121 -FCI C30 C30 C CH2 0 81.243 68.948 51.209 -FCI C32 C32 C CH2 0 77.806 74.237 52.937 -FCI C34 C34 C CH2 0 83.604 74.074 55.038 -FCI C35 C35 C CH3 0 78.593 75.242 49.982 -FCI C36 C36 C CH3 0 82.798 70.431 48.874 -FCI C37 C37 C CH3 0 84.494 75.626 52.408 -FCI C38 C38 C CH2 0 85.455 72.140 61.678 -FCI N1 N1 N NH1 0 80.749 70.545 54.954 -FCI N2 N2 N NH1 0 84.835 72.074 59.285 -FCI N3 N3 N NH1 0 79.238 72.879 55.745 -FCI N4 N4 N NH1 0 80.957 73.991 58.759 -FCI N5 N5 N NH0 0 81.446 70.381 50.963 -FCI N6 N6 N NH0 0 79.057 74.164 52.175 -FCI N7 N7 N NH1 0 83.006 69.817 57.159 -FCI N8 N8 N NH0 0 83.201 73.891 53.638 -FCI N9 N9 N NH1 0 82.721 73.483 61.036 -FCI O1 O1 O O 0 83.868 70.659 55.237 -FCI O2 O2 O O 0 84.200 75.154 60.641 -FCI O3 O3 O O 0 82.943 72.002 50.667 -FCI O4 O4 O O 0 79.026 69.441 55.963 -FCI O5 O5 O O 0 82.863 71.024 59.809 -FCI O6 O6 O O 0 80.004 73.351 50.332 -FCI O7 O7 O O 0 79.036 72.391 57.951 -FCI O8 O8 O O 0 82.268 74.929 51.903 -FCI O10 O10 O OC -1 80.558 71.113 51.566 -FCI O11 O11 O OC -1 80.081 74.047 52.971 -FCI O14 O14 O OC -1 82.772 72.686 53.376 -FCI O17 O17 O O 0 80.854 76.104 59.670 -FCI O18 O18 O OH1 0 86.625 71.369 61.453 -FCI H10 H10 H H 0 81.381 68.745 55.574 -FCI H11 H11 H H 0 85.880 73.493 60.186 -FCI H13 H13 H H 0 77.772 71.528 55.853 -FCI H141 H141 H H 0 84.396 69.232 58.487 -FCI H142 H142 H H 0 84.925 70.343 57.499 -FCI H16 H16 H H 0 79.785 75.083 57.565 -FCI H171 H171 H H 0 80.784 73.785 61.486 -FCI H172 H172 H H 0 81.690 75.063 61.734 -FCI H181 H181 H H 0 82.733 68.158 53.827 -FCI H182 H182 H H 0 82.729 69.612 53.233 -FCI H211 H211 H H 0 77.537 70.893 53.663 -FCI H212 H212 H H 0 78.818 71.676 53.229 -FCI H241 H241 H H 0 82.005 75.484 56.945 -FCI H242 H242 H H 0 81.131 75.095 55.694 -FCI H251 H251 H H 0 80.190 68.870 52.986 -FCI H252 H252 H H 0 80.983 67.544 52.700 -FCI H271 H271 H H 0 76.510 73.085 54.054 -FCI H272 H272 H H 0 76.635 72.581 52.580 -FCI H291 H291 H H 0 82.109 72.875 55.822 -FCI H292 H292 H H 0 83.075 73.430 56.927 -FCI H301 H301 H H 0 80.463 68.663 50.717 -FCI H302 H302 H H 0 81.996 68.459 50.859 -FCI H321 H321 H H 0 77.968 74.742 53.745 -FCI H322 H322 H H 0 77.155 74.728 52.426 -FCI H341 H341 H H 0 84.401 73.552 55.191 -FCI H342 H342 H H 0 83.841 75.000 55.178 -FCI H351 H351 H H 0 78.381 76.014 50.529 -FCI H352 H352 H H 0 77.780 74.892 49.589 -FCI H353 H353 H H 0 79.204 75.505 49.278 -FCI H361 H361 H H 0 82.033 69.991 48.473 -FCI H362 H362 H H 0 83.521 69.793 48.970 -FCI H363 H363 H H 0 83.085 71.160 48.306 -FCI H371 H371 H H 0 85.266 75.145 52.744 -FCI H372 H372 H H 0 84.422 76.479 52.863 -FCI H373 H373 H H 0 84.600 75.778 51.457 -FCI H381 H381 H H 0 84.712 71.543 61.917 -FCI H382 H382 H H 0 85.609 72.753 62.430 -FCI HN1 HN1 H H 0 80.980 71.288 54.557 -FCI HN2 HN2 H H 0 85.448 72.171 58.669 -FCI HN3 HN3 H H 0 79.528 73.449 55.157 -FCI HN4 HN4 H H 0 81.204 73.164 58.906 -FCI HN7 HN7 H H 0 82.303 69.449 57.558 -FCI HN9 HN9 H H 0 82.587 72.617 61.167 -FCI H18 H18 H H 0 86.800 70.932 62.156 +FCI FE FE FE FE 3.00 81.261 73.361 51.733 +FCI C1 C1 C C 0 83.106 69.373 55.962 +FCI C2 C2 C C 0 84.075 73.835 61.076 +FCI C3 C3 C C 0 82.320 71.343 50.270 +FCI C4 C4 C C 0 79.808 70.221 55.520 +FCI C5 C5 C C 0 83.607 71.344 59.188 +FCI C6 C6 C C 0 78.659 74.021 51.176 +FCI C7 C7 C C 0 80.013 73.027 57.070 +FCI C8 C8 C C 0 81.525 75.477 59.343 +FCI C9 C9 C C 0 82.892 75.202 52.761 +FCI C10 C10 C CH1 0 82.033 69.294 54.856 +FCI C11 C11 C CH1 0 84.630 72.415 61.280 +FCI C13 C13 C CH1 0 78.878 71.443 55.530 +FCI C14 C14 C CH2 0 83.983 70.465 58.003 +FCI C16 C16 C CH1 0 80.792 74.346 57.244 +FCI C17 C17 C CH2 0 82.054 75.295 60.759 +FCI C18 C18 C CH2 0 82.658 69.286 53.444 +FCI C21 C21 C CH2 0 78.083 71.501 54.213 +FCI C24 C24 C CH2 0 81.900 74.684 56.227 +FCI C25 C25 C CH2 0 81.868 68.592 52.304 +FCI C27 C27 C CH2 0 77.124 72.691 53.967 +FCI C29 C29 C CH2 0 82.958 73.605 55.920 +FCI C30 C30 C CH2 0 80.989 69.395 51.322 +FCI C32 C32 C CH2 0 77.690 74.071 53.559 +FCI C34 C34 C CH2 0 83.879 73.844 54.712 +FCI C35 C35 C CH3 0 77.336 74.103 50.421 +FCI C36 C36 C CH3 0 83.268 70.520 49.402 +FCI C37 C37 C CH3 0 83.400 76.567 53.203 +FCI C38 C38 C CH2 0 83.974 71.644 62.431 +FCI N1 N1 N NH1 0 81.006 70.332 54.906 +FCI N2 N2 N NH1 0 84.621 71.632 60.044 +FCI N3 N3 N NH1 0 79.640 72.650 55.831 +FCI N4 N4 N NH1 0 81.376 74.359 58.579 +FCI N5 N5 N NH0 0 81.384 70.785 51.072 +FCI N6 N6 N NH0 0 78.734 74.032 52.528 +FCI N7 N7 N NH1 0 82.965 70.268 56.965 +FCI N8 N8 N NH0 0 83.157 74.069 53.455 +FCI N9 N9 N NH1 0 82.743 74.029 61.020 +FCI O1 O1 O O 0 84.053 68.567 55.936 +FCI O2 O2 O O 0 84.891 74.763 60.965 +FCI O3 O3 O O 0 82.402 72.571 50.239 +FCI O4 O4 O O 0 79.422 69.181 56.076 +FCI O5 O5 O O 0 82.436 71.740 59.336 +FCI O6 O6 O O 0 79.706 73.940 50.533 +FCI O7 O7 O O 0 79.748 72.350 58.078 +FCI O8 O8 O O 0 82.211 75.122 51.738 +FCI O10 O10 O OC -1 80.625 71.540 51.808 +FCI O11 O11 O OC -1 79.903 74.018 53.115 +FCI O14 O14 O OC -1 82.729 72.920 53.012 +FCI O17 O17 O O 0 81.263 76.629 58.943 +FCI O18 O18 O OH1 0 84.926 70.890 63.166 +FCI H10 H10 H H 0 81.574 68.420 54.979 +FCI H11 H11 H H 0 85.596 72.523 61.516 +FCI H13 H13 H H 0 78.221 71.310 56.266 +FCI H141 H141 H H 0 84.243 69.587 58.358 +FCI H142 H142 H H 0 84.783 70.851 57.585 +FCI H16 H16 H H 0 80.120 75.078 57.204 +FCI H171 H171 H H 0 81.294 75.371 61.377 +FCI H172 H172 H H 0 82.659 76.042 60.958 +FCI H181 H181 H H 0 83.529 68.843 53.497 +FCI H182 H182 H H 0 82.834 70.212 53.183 +FCI H211 H211 H H 0 77.553 70.679 54.153 +FCI H212 H212 H H 0 78.721 71.474 53.480 +FCI H241 H241 H H 0 82.370 75.482 56.547 +FCI H242 H242 H H 0 81.462 74.931 55.386 +FCI H251 H251 H H 0 81.293 67.902 52.703 +FCI H252 H252 H H 0 82.518 68.094 51.762 +FCI H271 H271 H H 0 76.588 72.823 54.780 +FCI H272 H272 H H 0 76.486 72.421 53.272 +FCI H291 H291 H H 0 82.504 72.747 55.776 +FCI H292 H292 H H 0 83.526 73.493 56.713 +FCI H301 H301 H H 0 80.083 69.381 51.660 +FCI H302 H302 H H 0 80.981 68.922 50.481 +FCI H321 H321 H H 0 78.046 74.493 54.352 +FCI H322 H322 H H 0 76.958 74.618 53.251 +FCI H341 H341 H H 0 84.452 73.072 54.612 +FCI H342 H342 H H 0 84.445 74.598 54.906 +FCI H351 H351 H H 0 76.614 73.760 50.966 +FCI H352 H352 H H 0 77.396 73.574 49.611 +FCI H353 H353 H H 0 77.155 75.026 50.187 +FCI H361 H361 H H 0 83.333 69.616 49.739 +FCI H362 H362 H H 0 84.148 70.925 49.415 +FCI H363 H363 H H 0 82.938 70.503 48.491 +FCI H371 H371 H H 0 83.255 76.680 54.155 +FCI H372 H372 H H 0 82.914 77.259 52.730 +FCI H373 H373 H H 0 84.345 76.642 53.002 +FCI H381 H381 H H 0 83.289 71.037 62.072 +FCI H382 H382 H H 0 83.527 72.276 63.038 +FCI HN1 HN1 H H 0 81.175 71.095 54.511 +FCI HN2 HN2 H H 0 85.413 71.311 59.853 +FCI HN3 HN3 H H 0 79.905 73.139 55.163 +FCI HN4 HN4 H H 0 81.652 73.597 58.895 +FCI HN7 HN7 H H 0 82.234 70.760 57.045 +FCI HN9 HN9 H H 0 82.193 73.345 61.139 +FCI H18 H18 H H 0 84.525 70.493 63.797 loop_ _chem_comp_tree.comp_id @@ -334,12 +333,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FCI FE O3 SING n 2.04 0.08 2.04 0.08 -FCI FE O6 SING n 2.04 0.08 2.04 0.08 -FCI FE O8 SING n 2.04 0.08 2.04 0.08 -FCI FE O10 SING n 2.04 0.08 2.04 0.08 -FCI FE O11 SING n 2.04 0.08 2.04 0.08 -FCI FE O14 SING n 2.04 0.08 2.04 0.08 +FCI FE O3 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O6 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O8 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O10 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O11 SINGLE n 2.04 0.08 2.04 0.08 +FCI FE O14 SINGLE n 2.04 0.08 2.04 0.08 FCI C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 FCI C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 FCI C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 @@ -617,21 +616,21 @@ FCI C2 N9 C17 121.533 3.00 FCI C2 N9 HN9 118.820 3.00 FCI C17 N9 HN9 119.647 3.00 FCI C38 O18 H18 108.539 3.00 -FCI O3 FE O10 90.016 6.122 -FCI O3 FE O6 90.016 6.122 -FCI O3 FE O11 180.0 10.177 -FCI O3 FE O8 90.016 6.122 -FCI O3 FE O14 90.016 6.122 -FCI O10 FE O6 90.016 6.122 -FCI O10 FE O11 90.016 6.122 -FCI O10 FE O8 180.0 10.177 -FCI O10 FE O14 90.016 6.122 -FCI O6 FE O11 90.016 6.122 -FCI O6 FE O8 90.016 6.122 -FCI O6 FE O14 180.0 10.177 -FCI O11 FE O8 90.016 6.122 -FCI O11 FE O14 90.016 6.122 -FCI O8 FE O14 90.016 6.122 +FCI O3 FE O6 90.02 6.12 +FCI O3 FE O8 90.02 6.12 +FCI O3 FE O10 90.02 6.12 +FCI O3 FE O11 180.0 10.18 +FCI O3 FE O14 90.02 6.12 +FCI O6 FE O8 90.02 6.12 +FCI O6 FE O10 90.02 6.12 +FCI O6 FE O11 90.02 6.12 +FCI O6 FE O14 180.0 10.18 +FCI O8 FE O10 180.0 10.18 +FCI O8 FE O11 90.02 6.12 +FCI O8 FE O14 90.02 6.12 +FCI O10 FE O11 90.02 6.12 +FCI O10 FE O14 90.02 6.12 +FCI O11 FE O14 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -643,53 +642,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FCI sp2_sp2_1 C10 C1 N7 C14 180.000 5.0 2 -FCI sp2_sp2_4 O1 C1 N7 HN7 180.000 5.0 2 -FCI sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 -FCI sp3_sp3_10 C2 C11 C38 O18 180.000 10.0 3 -FCI sp2_sp3_61 C5 N2 C11 C2 0.000 20.0 6 -FCI sp3_sp3_19 C4 C13 C21 C27 180.000 10.0 3 -FCI sp2_sp3_67 C7 N3 C13 C4 0.000 20.0 6 -FCI sp2_sp3_74 C1 N7 C14 C5 120.000 20.0 6 -FCI sp3_sp3_28 C7 C16 C24 C29 180.000 10.0 3 -FCI sp2_sp3_79 C8 N4 C16 C7 0.000 20.0 6 -FCI sp2_sp3_86 C2 N9 C17 C8 120.000 20.0 6 -FCI sp3_sp3_37 C10 C18 C25 C30 180.000 10.0 3 -FCI sp3_sp3_46 C13 C21 C27 C32 180.000 10.0 3 -FCI sp3_sp3_55 C16 C24 C29 C34 180.000 10.0 3 -FCI sp3_sp3_64 C18 C25 C30 N5 180.000 10.0 3 -FCI sp3_sp3_73 C21 C27 C32 N6 180.000 10.0 3 -FCI sp2_sp3_7 N9 C2 C11 C38 0.000 20.0 6 -FCI sp2_sp2_5 C11 C2 N9 C17 180.000 5.0 2 -FCI sp2_sp2_8 O2 C2 N9 HN9 180.000 5.0 2 -FCI sp3_sp3_82 C24 C29 C34 N8 180.000 10.0 3 -FCI sp2_sp3_92 C3 N5 C30 C25 120.000 20.0 6 -FCI sp2_sp3_98 C6 N6 C32 C27 120.000 20.0 6 -FCI sp2_sp3_104 C9 N8 C34 C29 120.000 20.0 6 -FCI sp3_sp3_91 C11 C38 O18 H18 180.000 10.0 3 -FCI sp2_sp3_13 N5 C3 C36 H361 0.000 20.0 6 -FCI sp2_sp2_9 C36 C3 N5 C30 180.000 5.0 2 -FCI sp2_sp2_12 O3 C3 N5 O10 180.000 5.0 2 -FCI sp2_sp3_19 N1 C4 C13 C21 0.000 20.0 6 -FCI sp2_sp2_13 C13 C4 N1 C10 180.000 5.0 2 -FCI sp2_sp2_16 O4 C4 N1 HN1 180.000 5.0 2 -FCI sp2_sp3_26 N2 C5 C14 N7 120.000 20.0 6 -FCI sp2_sp2_17 C14 C5 N2 C11 180.000 5.0 2 -FCI sp2_sp2_20 O5 C5 N2 HN2 180.000 5.0 2 -FCI sp2_sp3_31 N6 C6 C35 H351 0.000 20.0 6 -FCI sp2_sp2_21 C35 C6 N6 C32 180.000 5.0 2 -FCI sp2_sp2_24 O6 C6 N6 O11 180.000 5.0 2 -FCI sp2_sp3_37 N3 C7 C16 C24 0.000 20.0 6 -FCI sp2_sp2_25 C16 C7 N3 C13 180.000 5.0 2 -FCI sp2_sp2_28 O7 C7 N3 HN3 180.000 5.0 2 -FCI sp2_sp3_44 N4 C8 C17 N9 120.000 20.0 6 -FCI sp2_sp2_29 C17 C8 N4 C16 180.000 5.0 2 -FCI sp2_sp2_32 O17 C8 N4 HN4 180.000 5.0 2 -FCI sp2_sp3_49 N8 C9 C37 H371 0.000 20.0 6 -FCI sp2_sp2_33 C37 C9 N8 C34 180.000 5.0 2 -FCI sp2_sp2_36 O8 C9 N8 O14 180.000 5.0 2 -FCI sp3_sp3_1 C1 C10 C18 C25 180.000 10.0 3 -FCI sp2_sp3_55 C4 N1 C10 C1 0.000 20.0 6 +FCI sp2_sp2_1 C10 C1 N7 C14 180.000 5.0 2 +FCI sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 +FCI sp3_sp3_1 C2 C11 C38 O18 180.000 10.0 3 +FCI sp2_sp3_2 C5 N2 C11 C2 0.000 20.0 6 +FCI sp3_sp3_2 C4 C13 C21 C27 180.000 10.0 3 +FCI sp2_sp3_3 C7 N3 C13 C4 0.000 20.0 6 +FCI sp2_sp3_4 C1 N7 C14 C5 120.000 20.0 6 +FCI sp3_sp3_3 C7 C16 C24 C29 180.000 10.0 3 +FCI sp2_sp3_5 C8 N4 C16 C7 0.000 20.0 6 +FCI sp2_sp3_6 C2 N9 C17 C8 120.000 20.0 6 +FCI sp3_sp3_4 C10 C18 C25 C30 180.000 10.0 3 +FCI sp3_sp3_5 C13 C21 C27 C32 180.000 10.0 3 +FCI sp3_sp3_6 C16 C24 C29 C34 180.000 10.0 3 +FCI sp3_sp3_7 C18 C25 C30 N5 180.000 10.0 3 +FCI sp3_sp3_8 C21 C27 C32 N6 180.000 10.0 3 +FCI sp2_sp3_7 N9 C2 C11 C38 0.000 20.0 6 +FCI sp2_sp2_2 C11 C2 N9 C17 180.000 5.0 2 +FCI sp3_sp3_9 C24 C29 C34 N8 180.000 10.0 3 +FCI sp2_sp3_8 C3 N5 C30 C25 120.000 20.0 6 +FCI sp2_sp3_9 C6 N6 C32 C27 120.000 20.0 6 +FCI sp2_sp3_10 C9 N8 C34 C29 120.000 20.0 6 +FCI sp3_sp3_10 C11 C38 O18 H18 180.000 10.0 3 +FCI sp2_sp3_11 N5 C3 C36 H361 0.000 20.0 6 +FCI sp2_sp2_3 C36 C3 N5 C30 180.000 5.0 2 +FCI sp2_sp3_12 N1 C4 C13 C21 0.000 20.0 6 +FCI sp2_sp2_4 C13 C4 N1 C10 180.000 5.0 2 +FCI sp2_sp3_13 N2 C5 C14 N7 120.000 20.0 6 +FCI sp2_sp2_5 C14 C5 N2 C11 180.000 5.0 2 +FCI sp2_sp3_14 N6 C6 C35 H351 0.000 20.0 6 +FCI sp2_sp2_6 C35 C6 N6 C32 180.000 5.0 2 +FCI sp2_sp3_15 N3 C7 C16 C24 0.000 20.0 6 +FCI sp2_sp2_7 C16 C7 N3 C13 180.000 5.0 2 +FCI sp2_sp3_16 N4 C8 C17 N9 120.000 20.0 6 +FCI sp2_sp2_8 C17 C8 N4 C16 180.000 5.0 2 +FCI sp2_sp3_17 N8 C9 C37 H371 0.000 20.0 6 +FCI sp2_sp2_9 C37 C9 N8 C34 180.000 5.0 2 +FCI sp3_sp3_11 C1 C10 C18 C25 180.000 10.0 3 +FCI sp2_sp3_18 C4 N1 C10 C1 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -787,14 +777,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FCI acedrg 289 "dictionary generator" -FCI acedrg_database 12 "data source" -FCI rdkit 2019.09.1 "Chemoinformatics tool" -FCI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FCI servalcat 0.4.62 'optimization tool' +FCI acedrg 311 'dictionary generator' +FCI 'acedrg_database' 12 'data source' +FCI rdkit 2019.09.1 'Chemoinformatics tool' +FCI servalcat 0.4.93 'optimization tool' +FCI metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FCO.cif b/f/FCO.cif index 10fa66d6f0..15884848be 100644 --- a/f/FCO.cif +++ b/f/FCO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FCO FCO "CARBONMONOXIDE-(DICYANO) IRON" NON-POLYMER 6 6 . data_comp_FCO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,13 +20,13 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FCO FE FE FE FE 4.00 38.018 8.905 46.745 -FCO C1 C1 C C -1 37.394 8.001 48.132 -FCO N1 N1 N NSP 0 36.955 7.365 49.115 -FCO C2 C2 C C -1 39.502 7.941 46.783 -FCO N2 N2 N NSP 0 40.557 7.270 46.818 -FCO C3 C3 C C -2 37.279 7.730 45.646 -FCO O3 O3 O O 0 36.762 6.926 44.889 +FCO FE FE FE FE 4.00 37.973 8.936 46.699 +FCO C1 C1 C C -1 37.861 8.282 48.340 +FCO N1 N1 N NSP 0 37.781 7.819 49.498 +FCO C2 C2 C C -1 39.441 7.987 46.421 +FCO N2 N2 N NSP 0 40.478 7.317 46.224 +FCO C3 C3 C C -2 36.990 7.594 46.096 +FCO O3 O3 O O 0 36.313 6.668 45.680 loop_ _chem_comp_tree.comp_id @@ -64,9 +63,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FCO FE C1 SING n 1.77 0.03 1.77 0.03 -FCO FE C2 SING n 1.77 0.03 1.77 0.03 -FCO FE C3 DOUB n 1.77 0.03 1.77 0.03 +FCO FE C1 SINGLE n 1.77 0.03 1.77 0.03 +FCO FE C2 SINGLE n 1.77 0.03 1.77 0.03 +FCO FE C3 SINGLE n 1.77 0.03 1.77 0.03 FCO C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 FCO C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 FCO C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 @@ -90,14 +89,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FCO acedrg 286 "dictionary generator" -FCO acedrg_database 12 "data source" -FCO rdkit 2019.09.1 "Chemoinformatics tool" -FCO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FCO servalcat 0.4.62 'optimization tool' +FCO acedrg 311 'dictionary generator' +FCO 'acedrg_database' 12 'data source' +FCO rdkit 2019.09.1 'Chemoinformatics tool' +FCO servalcat 0.4.93 'optimization tool' +FCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FDD.cif b/f/FDD.cif index 2e3981f883..5481b48417 100644 --- a/f/FDD.cif +++ b/f/FDD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FDD FDD "FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX" NON-POLYMER 70 40 . data_comp_FDD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FDD FE FE FE FE 2.00 10.890 20.026 36.312 -FDD O2D O2D O O 0 14.045 25.759 31.578 -FDD CGD CGD C C 0 14.979 25.040 31.992 -FDD O1D O1D O OC -1 16.189 25.306 31.835 -FDD CBD CBD C CH2 0 14.618 23.757 32.737 -FDD CAD CAD C CH2 0 14.248 23.964 34.203 -FDD C3D C3D C CR5 0 13.829 22.709 34.927 -FDD C2D C2D C CR5 0 14.633 21.871 35.647 -FDD CMD CMD C CH3 0 16.117 22.044 35.852 -FDD C4D C4D C CR5 0 12.554 22.184 34.963 -FDD CHA CHA C C1 0 11.395 22.720 34.392 -FDD ND ND N NRD5 0 12.555 21.063 35.727 -FDD C1D C1D C CR5 0 13.836 20.862 36.138 -FDD CHD CHD C C1 0 14.200 19.753 36.918 -FDD C4C C4C C CR5 0 13.449 18.608 37.227 -FDD C3C C3C C CR5 0 13.893 17.394 37.691 -FDD CMF CMF C CH3 0 15.308 16.983 38.008 -FDD C2C C2C C CR5 0 12.787 16.575 37.818 -FDD CMC CMC C CH3 0 12.823 15.149 38.305 -FDD NA NA N NRD5 -1 9.688 21.541 35.639 -FDD C1A C1A C CR5 0 10.068 22.536 34.799 -FDD NC NC N NRD5 -1 12.100 18.549 37.054 -FDD C1C C1C C CR5 0 11.695 17.299 37.409 -FDD CHC CHC C C1 0 10.349 16.906 37.386 -FDD C4B C4B C CR5 0 9.201 17.708 37.344 -FDD C3B C3B C CR5 0 7.929 17.396 37.754 -FDD CME CME C CH3 0 7.430 16.083 38.301 -FDD C2B C2B C CR5 0 7.144 18.514 37.545 -FDD CMB CMB C CH3 0 5.668 18.597 37.837 -FDD NB NB N NRD5 0 9.226 19.003 36.925 -FDD C1B C1B C CR5 0 7.962 19.497 37.046 -FDD CHB CHB C C1 0 7.624 20.801 36.656 -FDD C4A C4A C CR5 0 8.355 21.692 35.857 -FDD C3A C3A C CR5 0 7.897 22.774 35.144 -FDD CMA CMA C CH3 0 6.480 23.286 35.084 -FDD C2A C2A C CR5 0 8.969 23.312 34.489 -FDD CAA CAA C CH2 0 8.961 24.527 33.596 -FDD CBA CBA C CH2 0 9.272 25.830 34.327 -FDD CGA CGA C C 0 9.143 27.086 33.470 -FDD O1A O1A O OC -1 10.170 27.517 32.905 -FDD O2A O2A O O 0 8.018 27.620 33.378 -FDD HBD1 HBD1 H H 0 15.382 23.138 32.686 -FDD HBD2 HBD2 H H 0 13.859 23.330 32.276 -FDD HAD1 HAD1 H H 0 13.519 24.620 34.248 -FDD HAD2 HAD2 H H 0 15.011 24.376 34.664 -FDD HMD1 HMD1 H H 0 16.418 21.501 36.597 -FDD HMD2 HMD2 H H 0 16.318 22.973 36.048 -FDD HMD3 HMD3 H H 0 16.589 21.775 35.048 -FDD HHA HHA H H 0 11.537 23.374 33.724 -FDD HHD HHD H H 0 15.099 19.739 37.211 -FDD HMF1 HMF1 H H 0 15.339 16.546 38.874 -FDD HMF2 HMF2 H H 0 15.886 17.761 38.032 -FDD HMF3 HMF3 H H 0 15.627 16.369 37.327 -FDD HMC1 HMC1 H H 0 11.926 14.838 38.502 -FDD HMC2 HMC2 H H 0 13.354 15.090 39.116 -FDD HMC3 HMC3 H H 0 13.216 14.582 37.622 -FDD HHC HHC H H 0 10.192 15.983 37.520 -FDD HME1 HME1 H H 0 6.886 16.238 39.090 -FDD HME2 HME2 H H 0 8.177 15.515 38.546 -FDD HME3 HME3 H H 0 6.895 15.633 37.627 -FDD HMB1 HMB1 H H 0 5.370 19.519 37.808 -FDD HMB2 HMB2 H H 0 5.485 18.242 38.722 -FDD HMB3 HMB3 H H 0 5.177 18.082 37.177 -FDD HHB HHB H H 0 6.749 21.080 36.880 -FDD HMA1 HMA1 H H 0 6.478 24.256 35.041 -FDD HMA2 HMA2 H H 0 5.991 23.011 35.876 -FDD HMA3 HMA3 H H 0 6.039 22.929 34.296 -FDD HAA1 HAA1 H H 0 8.087 24.613 33.157 -FDD HAA2 HAA2 H H 0 9.619 24.407 32.877 -FDD HBA1 HBA1 H H 0 10.191 25.784 34.679 -FDD HBA2 HBA2 H H 0 8.664 25.913 35.098 +FDD FE FE FE FE 2.00 10.970 20.017 36.317 +FDD O2D O2D O O 0 13.703 25.755 31.625 +FDD CGD CGD C C 0 14.731 25.102 31.902 +FDD O1D O1D O OC -1 15.890 25.467 31.613 +FDD CBD CBD C CH2 0 14.561 23.777 32.639 +FDD CAD CAD C CH2 0 14.455 23.903 34.157 +FDD C3D C3D C CR5 0 13.992 22.643 34.845 +FDD C2D C2D C CR5 0 14.786 21.655 35.347 +FDD CMD CMD C CH3 0 16.294 21.651 35.312 +FDD C4D C4D C CR5 0 12.681 22.265 35.070 +FDD CHA CHA C C1 0 11.527 22.972 34.718 +FDD ND ND N NRD5 1 12.660 21.064 35.708 +FDD C1D C1D C CR5 0 13.959 20.691 35.878 +FDD CHD CHD C C1 0 14.328 19.492 36.499 +FDD C4C C4C C CR5 0 13.544 18.487 37.078 +FDD C3C C3C C CR5 0 13.977 17.340 37.698 +FDD CMF CMF C CH3 0 15.395 16.869 37.905 +FDD C2C C2C C CR5 0 12.859 16.648 38.106 +FDD CMC CMC C CH3 0 12.893 15.324 38.827 +FDD NA NA N NRD5 -1 9.763 21.520 35.542 +FDD C1A C1A C CR5 0 10.180 22.655 34.922 +FDD NC NC N NRD5 -1 12.180 18.521 37.098 +FDD C1C C1C C CR5 0 11.762 17.387 37.733 +FDD CHC CHC C C1 0 10.411 17.079 37.938 +FDD C4B C4B C CR5 0 9.252 17.785 37.592 +FDD C3B C3B C CR5 0 7.947 17.430 37.837 +FDD CME CME C CH3 0 7.431 16.193 38.529 +FDD C2B C2B C CR5 0 7.147 18.421 37.312 +FDD CMB CMB C CH3 0 5.640 18.419 37.362 +FDD NB NB N NRD5 1 9.276 18.979 36.931 +FDD C1B C1B C CR5 0 7.977 19.367 36.763 +FDD CHB CHB C C1 0 7.611 20.553 36.114 +FDD C4A C4A C CR5 0 8.402 21.563 35.554 +FDD C3A C3A C CR5 0 7.972 22.721 34.951 +FDD CMA CMA C CH3 0 6.544 23.163 34.751 +FDD C2A C2A C CR5 0 9.081 23.405 34.546 +FDD CAA CAA C CH2 0 9.105 24.735 33.836 +FDD CBA CBA C CH2 0 9.222 25.935 34.771 +FDD CGA CGA C C 0 8.915 27.280 34.117 +FDD O1A O1A O OC -1 9.830 27.845 33.483 +FDD O2A O2A O O 0 7.764 27.746 34.250 +FDD HBD1 HBD1 H H 0 15.328 23.198 32.423 +FDD HBD2 HBD2 H H 0 13.750 23.333 32.301 +FDD HAD1 HAD1 H H 0 13.835 24.636 34.367 +FDD HAD2 HAD2 H H 0 15.327 24.178 34.512 +FDD HMD1 HMD1 H H 0 16.646 20.999 35.937 +FDD HMD2 HMD2 H H 0 16.633 22.526 35.560 +FDD HMD3 HMD3 H H 0 16.598 21.432 34.416 +FDD HHA HHA H H 0 11.681 23.792 34.273 +FDD HHD HHD H H 0 15.258 19.324 36.514 +FDD HMF1 HMF1 H H 0 15.518 16.584 38.825 +FDD HMF2 HMF2 H H 0 16.020 17.587 37.719 +FDD HMF3 HMF3 H H 0 15.580 16.124 37.311 +FDD HMC1 HMC1 H H 0 12.013 15.100 39.165 +FDD HMC2 HMC2 H H 0 13.507 15.372 39.577 +FDD HMC3 HMC3 H H 0 13.187 14.629 38.215 +FDD HHC HHC H H 0 10.256 16.253 38.370 +FDD HME1 HME1 H H 0 6.763 16.438 39.190 +FDD HME2 HME2 H H 0 8.154 15.730 38.978 +FDD HME3 HME3 H H 0 7.030 15.599 37.874 +FDD HMB1 HMB1 H H 0 5.292 19.290 37.117 +FDD HMB2 HMB2 H H 0 5.339 18.211 38.261 +FDD HMB3 HMB3 H H 0 5.296 17.752 36.746 +FDD HHB HHB H H 0 6.680 20.685 36.024 +FDD HMA1 HMA1 H H 0 6.487 24.131 34.777 +FDD HMA2 HMA2 H H 0 5.981 22.803 35.454 +FDD HMA3 HMA3 H H 0 6.223 22.846 33.891 +FDD HAA1 HAA1 H H 0 8.294 24.837 33.293 +FDD HAA2 HAA2 H H 0 9.858 24.755 33.206 +FDD HBA1 HBA1 H H 0 10.136 25.966 35.135 +FDD HBA2 HBA2 H H 0 8.606 25.808 35.529 loop_ _chem_comp_tree.comp_id @@ -264,10 +263,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FDD ND FE SING n 1.97 0.05 1.97 0.05 -FDD FE NA SING n 1.97 0.05 1.97 0.05 -FDD FE NC SING n 1.97 0.05 1.97 0.05 -FDD FE NB SING n 1.97 0.05 1.97 0.05 +FDD ND FE SINGLE n 1.97 0.05 1.97 0.05 +FDD FE NA SINGLE n 1.97 0.05 1.97 0.05 +FDD FE NC SINGLE n 1.97 0.05 1.97 0.05 +FDD FE NB SINGLE n 1.97 0.05 1.97 0.05 FDD O2D CGD DOUBLE n 1.249 0.0161 1.249 0.0161 FDD CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 FDD CGD CBD SINGLE n 1.526 0.0100 1.526 0.0100 @@ -350,142 +349,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FDD O2D CGD O1D 124.063 1.82 -FDD O2D CGD CBD 117.968 3.00 -FDD O1D CGD CBD 117.968 3.00 -FDD CGD CBD CAD 114.716 3.00 -FDD CGD CBD HBD1 108.586 1.50 -FDD CGD CBD HBD2 108.586 1.50 -FDD CAD CBD HBD1 108.790 1.50 -FDD CAD CBD HBD2 108.790 1.50 -FDD HBD1 CBD HBD2 107.505 1.50 -FDD CBD CAD C3D 113.932 3.00 -FDD CBD CAD HAD1 108.631 1.50 -FDD CBD CAD HAD2 108.631 1.50 -FDD C3D CAD HAD1 109.001 1.50 -FDD C3D CAD HAD2 109.001 1.50 -FDD HAD1 CAD HAD2 107.419 2.31 -FDD CAD C3D C2D 125.990 1.50 -FDD CAD C3D C4D 125.377 3.00 -FDD C2D C3D C4D 108.632 3.00 -FDD C3D C2D CMD 124.744 3.00 -FDD C3D C2D C1D 108.632 3.00 -FDD CMD C2D C1D 126.624 1.50 -FDD C2D CMD HMD1 109.572 1.50 -FDD C2D CMD HMD2 109.572 1.50 -FDD C2D CMD HMD3 109.572 1.50 -FDD HMD1 CMD HMD2 109.322 1.87 -FDD HMD1 CMD HMD3 109.322 1.87 -FDD HMD2 CMD HMD3 109.322 1.87 -FDD C3D C4D CHA 128.506 3.00 -FDD C3D C4D ND 108.743 1.50 -FDD CHA C4D ND 122.751 3.00 -FDD C4D CHA C1A 124.237 3.00 -FDD C4D CHA HHA 117.882 3.00 -FDD C1A CHA HHA 117.882 3.00 -FDD C4D ND C1D 105.249 3.00 -FDD C2D C1D ND 108.743 1.50 -FDD C2D C1D CHD 128.506 3.00 -FDD ND C1D CHD 122.751 3.00 -FDD C1D CHD C4C 124.237 3.00 -FDD C1D CHD HHD 117.882 3.00 -FDD C4C CHD HHD 117.882 3.00 -FDD CHD C4C C3C 128.506 3.00 -FDD CHD C4C NC 122.751 3.00 -FDD C3C C4C NC 108.743 1.50 -FDD C4C C3C CMF 126.795 1.50 -FDD C4C C3C C2C 108.632 3.00 -FDD CMF C3C C2C 124.573 2.35 -FDD C3C CMF HMF1 109.572 1.50 -FDD C3C CMF HMF2 109.572 1.50 -FDD C3C CMF HMF3 109.572 1.50 -FDD HMF1 CMF HMF2 109.322 1.87 -FDD HMF1 CMF HMF3 109.322 1.87 -FDD HMF2 CMF HMF3 109.322 1.87 -FDD C3C C2C CMC 124.573 2.35 -FDD C3C C2C C1C 108.632 3.00 -FDD CMC C2C C1C 126.795 1.50 -FDD C2C CMC HMC1 109.572 1.50 -FDD C2C CMC HMC2 109.572 1.50 -FDD C2C CMC HMC3 109.572 1.50 -FDD HMC1 CMC HMC2 109.322 1.87 -FDD HMC1 CMC HMC3 109.322 1.87 -FDD HMC2 CMC HMC3 109.322 1.87 -FDD C1A NA C4A 105.249 3.00 -FDD CHA C1A NA 122.751 3.00 -FDD CHA C1A C2A 128.506 3.00 -FDD NA C1A C2A 108.743 1.50 -FDD C4C NC C1C 105.249 3.00 -FDD C2C C1C NC 108.743 1.50 -FDD C2C C1C CHC 128.506 3.00 -FDD NC C1C CHC 122.751 3.00 -FDD C1C CHC C4B 124.237 3.00 -FDD C1C CHC HHC 117.882 3.00 -FDD C4B CHC HHC 117.882 3.00 -FDD CHC C4B C3B 128.506 3.00 -FDD CHC C4B NB 122.751 3.00 -FDD C3B C4B NB 108.743 1.50 -FDD C4B C3B CME 126.795 1.50 -FDD C4B C3B C2B 108.632 3.00 -FDD CME C3B C2B 124.573 2.35 -FDD C3B CME HME1 109.572 1.50 -FDD C3B CME HME2 109.572 1.50 -FDD C3B CME HME3 109.572 1.50 -FDD HME1 CME HME2 109.322 1.87 -FDD HME1 CME HME3 109.322 1.87 -FDD HME2 CME HME3 109.322 1.87 -FDD C3B C2B CMB 124.573 2.35 -FDD C3B C2B C1B 108.632 3.00 -FDD CMB C2B C1B 126.795 1.50 -FDD C2B CMB HMB1 109.572 1.50 -FDD C2B CMB HMB2 109.572 1.50 -FDD C2B CMB HMB3 109.572 1.50 -FDD HMB1 CMB HMB2 109.322 1.87 -FDD HMB1 CMB HMB3 109.322 1.87 -FDD HMB2 CMB HMB3 109.322 1.87 -FDD C4B NB C1B 105.249 3.00 -FDD C2B C1B NB 108.743 1.50 -FDD C2B C1B CHB 128.506 3.00 -FDD NB C1B CHB 122.751 3.00 -FDD C1B CHB C4A 124.237 3.00 -FDD C1B CHB HHB 117.882 3.00 -FDD C4A CHB HHB 117.882 3.00 -FDD NA C4A CHB 122.751 3.00 -FDD NA C4A C3A 108.743 1.50 -FDD CHB C4A C3A 128.506 3.00 -FDD C4A C3A CMA 126.624 1.50 -FDD C4A C3A C2A 108.632 3.00 -FDD CMA C3A C2A 124.744 3.00 -FDD C3A CMA HMA1 109.572 1.50 -FDD C3A CMA HMA2 109.572 1.50 -FDD C3A CMA HMA3 109.572 1.50 -FDD HMA1 CMA HMA2 109.322 1.87 -FDD HMA1 CMA HMA3 109.322 1.87 -FDD HMA2 CMA HMA3 109.322 1.87 -FDD C1A C2A C3A 108.632 3.00 -FDD C1A C2A CAA 125.377 3.00 -FDD C3A C2A CAA 125.990 1.50 -FDD C2A CAA CBA 113.932 3.00 -FDD C2A CAA HAA1 109.001 1.50 -FDD C2A CAA HAA2 109.001 1.50 -FDD CBA CAA HAA1 108.631 1.50 -FDD CBA CAA HAA2 108.631 1.50 -FDD HAA1 CAA HAA2 107.419 2.31 -FDD CAA CBA CGA 114.716 3.00 -FDD CAA CBA HBA1 108.790 1.50 -FDD CAA CBA HBA2 108.790 1.50 -FDD CGA CBA HBA1 108.586 1.50 -FDD CGA CBA HBA2 108.586 1.50 -FDD HBA1 CBA HBA2 107.505 1.50 -FDD CBA CGA O1A 117.968 3.00 -FDD CBA CGA O2A 117.968 3.00 -FDD O1A CGA O2A 124.063 1.82 -FDD ND FE NA 90.107 6.082 -FDD ND FE NC 90.107 6.082 -FDD ND FE NB 180.0 9.389 -FDD NA FE NC 180.000 6.000 -FDD NA FE NB 90.107 6.082 -FDD NC FE NB 90.107 6.082 +FDD FE ND C4D 127.3755 5.0 +FDD FE ND C1D 127.3755 5.0 +FDD FE NA C1A 127.3755 5.0 +FDD FE NA C4A 127.3755 5.0 +FDD FE NC C4C 127.3755 5.0 +FDD FE NC C1C 127.3755 5.0 +FDD FE NB C4B 127.3755 5.0 +FDD FE NB C1B 127.3755 5.0 +FDD O2D CGD O1D 124.063 1.82 +FDD O2D CGD CBD 117.968 3.00 +FDD O1D CGD CBD 117.968 3.00 +FDD CGD CBD CAD 114.716 3.00 +FDD CGD CBD HBD1 108.586 1.50 +FDD CGD CBD HBD2 108.586 1.50 +FDD CAD CBD HBD1 108.790 1.50 +FDD CAD CBD HBD2 108.790 1.50 +FDD HBD1 CBD HBD2 107.505 1.50 +FDD CBD CAD C3D 113.932 3.00 +FDD CBD CAD HAD1 108.631 1.50 +FDD CBD CAD HAD2 108.631 1.50 +FDD C3D CAD HAD1 109.001 1.50 +FDD C3D CAD HAD2 109.001 1.50 +FDD HAD1 CAD HAD2 107.419 2.31 +FDD CAD C3D C2D 125.990 1.50 +FDD CAD C3D C4D 125.377 3.00 +FDD C2D C3D C4D 108.632 3.00 +FDD C3D C2D CMD 124.744 3.00 +FDD C3D C2D C1D 108.632 3.00 +FDD CMD C2D C1D 126.624 1.50 +FDD C2D CMD HMD1 109.572 1.50 +FDD C2D CMD HMD2 109.572 1.50 +FDD C2D CMD HMD3 109.572 1.50 +FDD HMD1 CMD HMD2 109.322 1.87 +FDD HMD1 CMD HMD3 109.322 1.87 +FDD HMD2 CMD HMD3 109.322 1.87 +FDD C3D C4D CHA 128.506 3.00 +FDD C3D C4D ND 108.743 1.50 +FDD CHA C4D ND 122.751 3.00 +FDD C4D CHA C1A 124.237 3.00 +FDD C4D CHA HHA 117.882 3.00 +FDD C1A CHA HHA 117.882 3.00 +FDD C4D ND C1D 105.249 3.00 +FDD C2D C1D ND 108.743 1.50 +FDD C2D C1D CHD 128.506 3.00 +FDD ND C1D CHD 122.751 3.00 +FDD C1D CHD C4C 124.237 3.00 +FDD C1D CHD HHD 117.882 3.00 +FDD C4C CHD HHD 117.882 3.00 +FDD CHD C4C C3C 128.506 3.00 +FDD CHD C4C NC 122.751 3.00 +FDD C3C C4C NC 108.743 1.50 +FDD C4C C3C CMF 126.795 1.50 +FDD C4C C3C C2C 108.632 3.00 +FDD CMF C3C C2C 124.573 2.35 +FDD C3C CMF HMF1 109.572 1.50 +FDD C3C CMF HMF2 109.572 1.50 +FDD C3C CMF HMF3 109.572 1.50 +FDD HMF1 CMF HMF2 109.322 1.87 +FDD HMF1 CMF HMF3 109.322 1.87 +FDD HMF2 CMF HMF3 109.322 1.87 +FDD C3C C2C CMC 124.573 2.35 +FDD C3C C2C C1C 108.632 3.00 +FDD CMC C2C C1C 126.795 1.50 +FDD C2C CMC HMC1 109.572 1.50 +FDD C2C CMC HMC2 109.572 1.50 +FDD C2C CMC HMC3 109.572 1.50 +FDD HMC1 CMC HMC2 109.322 1.87 +FDD HMC1 CMC HMC3 109.322 1.87 +FDD HMC2 CMC HMC3 109.322 1.87 +FDD C1A NA C4A 105.249 3.00 +FDD CHA C1A NA 122.751 3.00 +FDD CHA C1A C2A 128.506 3.00 +FDD NA C1A C2A 108.743 1.50 +FDD C4C NC C1C 105.249 3.00 +FDD C2C C1C NC 108.743 1.50 +FDD C2C C1C CHC 128.506 3.00 +FDD NC C1C CHC 122.751 3.00 +FDD C1C CHC C4B 124.237 3.00 +FDD C1C CHC HHC 117.882 3.00 +FDD C4B CHC HHC 117.882 3.00 +FDD CHC C4B C3B 128.506 3.00 +FDD CHC C4B NB 122.751 3.00 +FDD C3B C4B NB 108.743 1.50 +FDD C4B C3B CME 126.795 1.50 +FDD C4B C3B C2B 108.632 3.00 +FDD CME C3B C2B 124.573 2.35 +FDD C3B CME HME1 109.572 1.50 +FDD C3B CME HME2 109.572 1.50 +FDD C3B CME HME3 109.572 1.50 +FDD HME1 CME HME2 109.322 1.87 +FDD HME1 CME HME3 109.322 1.87 +FDD HME2 CME HME3 109.322 1.87 +FDD C3B C2B CMB 124.573 2.35 +FDD C3B C2B C1B 108.632 3.00 +FDD CMB C2B C1B 126.795 1.50 +FDD C2B CMB HMB1 109.572 1.50 +FDD C2B CMB HMB2 109.572 1.50 +FDD C2B CMB HMB3 109.572 1.50 +FDD HMB1 CMB HMB2 109.322 1.87 +FDD HMB1 CMB HMB3 109.322 1.87 +FDD HMB2 CMB HMB3 109.322 1.87 +FDD C4B NB C1B 105.249 3.00 +FDD C2B C1B NB 108.743 1.50 +FDD C2B C1B CHB 128.506 3.00 +FDD NB C1B CHB 122.751 3.00 +FDD C1B CHB C4A 124.237 3.00 +FDD C1B CHB HHB 117.882 3.00 +FDD C4A CHB HHB 117.882 3.00 +FDD NA C4A CHB 122.751 3.00 +FDD NA C4A C3A 108.743 1.50 +FDD CHB C4A C3A 128.506 3.00 +FDD C4A C3A CMA 126.624 1.50 +FDD C4A C3A C2A 108.632 3.00 +FDD CMA C3A C2A 124.744 3.00 +FDD C3A CMA HMA1 109.572 1.50 +FDD C3A CMA HMA2 109.572 1.50 +FDD C3A CMA HMA3 109.572 1.50 +FDD HMA1 CMA HMA2 109.322 1.87 +FDD HMA1 CMA HMA3 109.322 1.87 +FDD HMA2 CMA HMA3 109.322 1.87 +FDD C1A C2A C3A 108.632 3.00 +FDD C1A C2A CAA 125.377 3.00 +FDD C3A C2A CAA 125.990 1.50 +FDD C2A CAA CBA 113.932 3.00 +FDD C2A CAA HAA1 109.001 1.50 +FDD C2A CAA HAA2 109.001 1.50 +FDD CBA CAA HAA1 108.631 1.50 +FDD CBA CAA HAA2 108.631 1.50 +FDD HAA1 CAA HAA2 107.419 2.31 +FDD CAA CBA CGA 114.716 3.00 +FDD CAA CBA HBA1 108.790 1.50 +FDD CAA CBA HBA2 108.790 1.50 +FDD CGA CBA HBA1 108.586 1.50 +FDD CGA CBA HBA2 108.586 1.50 +FDD HBA1 CBA HBA2 107.505 1.50 +FDD CBA CGA O1A 117.968 3.00 +FDD CBA CGA O2A 117.968 3.00 +FDD O1A CGA O2A 124.063 1.82 +FDD ND FE NA 90.1 6.04 +FDD ND FE NC 90.1 6.04 +FDD ND FE NB 180.0 9.29 +FDD NA FE NC 180.0 9.29 +FDD NA FE NB 90.1 6.04 +FDD NC FE NB 90.1 6.04 loop_ _chem_comp_tor.comp_id @@ -497,72 +504,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FDD const_51 C2D C1D ND C4D 0.000 0.0 1 -FDD sp2_sp2_67 C2D C1D CHD C4C 180.000 5.0 2 -FDD sp2_sp2_70 ND C1D CHD HHD 180.000 5.0 2 -FDD sp2_sp2_71 C3C C4C CHD C1D 180.000 5.0 2 -FDD sp2_sp2_74 NC C4C CHD HHD 180.000 5.0 2 -FDD const_29 C2C C3C C4C NC 0.000 0.0 1 -FDD const_32 CMF C3C C4C CHD 0.000 0.0 1 -FDD const_75 C3C C4C NC C1C 0.000 0.0 1 -FDD sp2_sp3_19 C4C C3C CMF HMF1 150.000 20.0 6 -FDD const_33 C1C C2C C3C C4C 0.000 0.0 1 -FDD const_36 CMC C2C C3C CMF 0.000 0.0 1 -FDD sp2_sp3_25 C3C C2C CMC HMC1 150.000 20.0 6 -FDD const_37 NC C1C C2C C3C 0.000 0.0 1 -FDD const_40 CHC C1C C2C CMC 0.000 0.0 1 -FDD const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -FDD const_77 C3A C4A NA C1A 0.000 0.0 1 -FDD const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -FDD const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -FDD sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 -FDD const_41 C2C C1C NC C4C 0.000 0.0 1 -FDD sp2_sp2_79 C2C C1C CHC C4B 180.000 5.0 2 -FDD sp2_sp2_82 NC C1C CHC HHC 180.000 5.0 2 -FDD sp2_sp2_83 C3B C4B CHC C1C 180.000 5.0 2 -FDD sp2_sp2_86 NB C4B CHC HHC 180.000 5.0 2 -FDD const_15 C2B C3B C4B NB 0.000 0.0 1 -FDD const_18 CME C3B C4B CHC 0.000 0.0 1 -FDD const_87 C3B C4B NB C1B 0.000 0.0 1 -FDD sp2_sp3_31 C4B C3B CME HME1 150.000 20.0 6 -FDD const_19 C1B C2B C3B C4B 0.000 0.0 1 -FDD const_22 CMB C2B C3B CME 0.000 0.0 1 -FDD sp2_sp3_37 C3B C2B CMB HMB1 150.000 20.0 6 -FDD const_23 NB C1B C2B C3B 0.000 0.0 1 -FDD const_26 CHB C1B C2B CMB 0.000 0.0 1 -FDD const_27 C2B C1B NB C4B 0.000 0.0 1 -FDD sp2_sp2_89 C2B C1B CHB C4A 180.000 5.0 2 -FDD sp2_sp2_92 NB C1B CHB HHB 180.000 5.0 2 -FDD sp2_sp2_93 C3A C4A CHB C1B 180.000 5.0 2 -FDD sp2_sp2_96 NA C4A CHB HHB 180.000 5.0 2 -FDD const_11 C2A C3A C4A NA 0.000 0.0 1 -FDD const_14 CMA C3A C4A CHB 0.000 0.0 1 -FDD sp2_sp3_43 C4A C3A CMA HMA1 150.000 20.0 6 -FDD const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -FDD const_10 CAA C2A C3A CMA 0.000 0.0 1 -FDD sp2_sp3_50 C1A C2A CAA CBA -90.000 20.0 6 -FDD sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -FDD sp2_sp3_56 O1A CGA CBA CAA 120.000 20.0 6 -FDD sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -FDD sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 -FDD const_43 C1D C2D C3D C4D 0.000 0.0 1 -FDD const_46 CMD C2D C3D CAD 0.000 0.0 1 -FDD const_55 C2D C3D C4D ND 0.000 0.0 1 -FDD const_58 CAD C3D C4D CHA 0.000 0.0 1 -FDD const_47 ND C1D C2D C3D 0.000 0.0 1 -FDD const_50 CHD C1D C2D CMD 0.000 0.0 1 -FDD sp2_sp3_13 C3D C2D CMD HMD1 150.000 20.0 6 -FDD const_53 C3D C4D ND C1D 0.000 0.0 1 -FDD sp2_sp2_59 C3D C4D CHA C1A 180.000 5.0 2 -FDD sp2_sp2_62 ND C4D CHA HHA 180.000 5.0 2 -FDD sp2_sp2_63 C2A C1A CHA C4D 180.000 5.0 2 -FDD sp2_sp2_66 NA C1A CHA HHA 180.000 5.0 2 +FDD const_0 CHD C1D ND C4D 180.000 0.0 1 +FDD sp2_sp2_1 C2D C1D CHD C4C 180.000 5.0 2 +FDD sp2_sp2_2 C3C C4C CHD C1D 180.000 5.0 2 +FDD const_1 CMF C3C C4C CHD 0.000 0.0 1 +FDD const_2 CHD C4C NC C1C 180.000 0.0 1 +FDD sp2_sp3_1 C4C C3C CMF HMF1 150.000 20.0 6 +FDD const_3 CMC C2C C3C CMF 0.000 0.0 1 +FDD sp2_sp3_2 C3C C2C CMC HMC1 150.000 20.0 6 +FDD const_4 CHC C1C C2C CMC 0.000 0.0 1 +FDD const_5 CHA C1A NA C4A 180.000 0.0 1 +FDD const_6 CHB C4A NA C1A 180.000 0.0 1 +FDD const_7 CHA C1A C2A CAA 0.000 0.0 1 +FDD sp2_sp3_3 O2D CGD CBD CAD 120.000 20.0 6 +FDD const_8 CHC C1C NC C4C 180.000 0.0 1 +FDD sp2_sp2_3 C2C C1C CHC C4B 180.000 5.0 2 +FDD sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +FDD const_9 CME C3B C4B CHC 0.000 0.0 1 +FDD const_10 CHC C4B NB C1B 180.000 0.0 1 +FDD sp2_sp3_4 C4B C3B CME HME1 150.000 20.0 6 +FDD const_11 CMB C2B C3B CME 0.000 0.0 1 +FDD sp2_sp3_5 C3B C2B CMB HMB1 150.000 20.0 6 +FDD const_12 CHB C1B C2B CMB 0.000 0.0 1 +FDD const_13 CHB C1B NB C4B 180.000 0.0 1 +FDD sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +FDD sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +FDD const_14 CMA C3A C4A CHB 0.000 0.0 1 +FDD sp2_sp3_6 C4A C3A CMA HMA1 150.000 20.0 6 +FDD const_15 CAA C2A C3A CMA 0.000 0.0 1 +FDD sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +FDD sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +FDD sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +FDD sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +FDD sp2_sp3_9 C2D C3D CAD CBD -90.000 20.0 6 +FDD const_16 CMD C2D C3D CAD 0.000 0.0 1 +FDD const_17 CAD C3D C4D CHA 0.000 0.0 1 +FDD const_18 CHD C1D C2D CMD 0.000 0.0 1 +FDD sp2_sp3_10 C3D C2D CMD HMD1 150.000 20.0 6 +FDD const_19 CHA C4D ND C1D 180.000 0.0 1 +FDD sp2_sp2_7 C3D C4D CHA C1A 180.000 5.0 2 +FDD sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +FDD plan-11 FE 0.060 +FDD plan-11 ND 0.060 +FDD plan-11 C4D 0.060 +FDD plan-11 C1D 0.060 +FDD plan-12 FE 0.060 +FDD plan-12 NA 0.060 +FDD plan-12 C1A 0.060 +FDD plan-12 C4A 0.060 +FDD plan-13 FE 0.060 +FDD plan-13 NC 0.060 +FDD plan-13 C4C 0.060 +FDD plan-13 C1C 0.060 +FDD plan-14 FE 0.060 +FDD plan-14 NB 0.060 +FDD plan-14 C4B 0.060 +FDD plan-14 C1B 0.060 FDD plan-1 C1D 0.020 FDD plan-1 C2D 0.020 FDD plan-1 C3D 0.020 @@ -655,14 +658,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FDD acedrg 289 "dictionary generator" -FDD acedrg_database 12 "data source" -FDD rdkit 2019.09.1 "Chemoinformatics tool" -FDD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FDD servalcat 0.4.62 'optimization tool' +FDD acedrg 311 'dictionary generator' +FDD 'acedrg_database' 12 'data source' +FDD rdkit 2019.09.1 'Chemoinformatics tool' +FDD servalcat 0.4.93 'optimization tool' +FDD metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FDE.cif b/f/FDE.cif index 3a353bc7b8..16c8cd9e02 100644 --- a/f/FDE.cif +++ b/f/FDE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FDE FDE "FE(III) DEUTEROPORPHYRIN IX" NON-POLYMER 64 38 . data_comp_FDE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,71 +20,71 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FDE FE FE FE FE 2.00 10.907 20.081 36.582 -FDE CHA CHA C C1 0 11.415 22.673 34.575 -FDE C1A C1A C CR5 0 10.099 22.545 35.033 -FDE C2A C2A C CR5 0 9.026 23.375 34.774 -FDE CAA CAA C CH2 0 9.040 24.596 33.891 -FDE CBA CBA C CH2 0 9.495 25.871 34.595 -FDE CGA CGA C C 0 9.210 27.157 33.823 -FDE O1A O1A O OC -1 10.127 27.635 33.123 -FDE O2A O2A O O 0 8.074 27.665 33.931 -FDE C3A C3A C CR5 0 7.955 22.880 35.463 -FDE CMA CMA C CH3 0 6.568 23.468 35.463 -FDE C4A C4A C CR5 0 8.388 21.776 36.154 -FDE NA NA N NRD5 0 9.707 21.567 35.887 -FDE CHB CHB C C1 0 7.658 20.908 36.977 -FDE C1B C1B C CR5 0 8.036 19.591 37.376 -FDE C2B C2B C CR15 0 7.174 18.641 37.892 -FDE C3B C3B C CR5 0 7.915 17.520 38.114 -FDE CME CME C CH3 0 7.353 16.249 38.690 -FDE C4B C4B C CR5 0 9.207 17.786 37.706 -FDE NB NB N NRD5 -1 9.286 19.071 37.257 -FDE CHC CHC C C1 0 10.320 16.949 37.774 -FDE C1C C1C C CR5 0 11.680 17.380 37.728 -FDE C2C C2C C CR15 0 12.768 16.622 38.114 -FDE C3C C3C C CR5 0 13.868 17.407 37.944 -FDE CMF CMF C CH3 0 15.268 16.941 38.242 -FDE C4C C4C C CR5 0 13.440 18.643 37.491 -FDE NC NC N NRD5 0 12.086 18.624 37.346 -FDE CHD CHD C C1 0 14.223 19.751 37.158 -FDE C1D C1D C CR5 0 13.862 20.837 36.342 -FDE C2D C2D C CR5 0 14.668 21.800 35.785 -FDE CMD CMD C CH3 0 16.158 21.950 35.959 -FDE C3D C3D C CR5 0 13.864 22.630 35.055 -FDE CAD CAD C CH2 0 14.296 23.843 34.270 -FDE CBD CBD C CH2 0 14.663 23.548 32.819 -FDE CGD CGD C C 0 15.050 24.777 32.001 -FDE O1D O1D O OC -1 16.265 25.016 31.839 -FDE O2D O2D O O 0 14.130 25.482 31.535 -FDE C4D C4D C CR5 0 12.578 22.135 35.140 -FDE ND ND N NRD5 -1 12.574 21.048 35.951 -FDE HHA HHA H H 0 11.552 23.296 33.877 -FDE HAA1 HAA1 H H 0 8.146 24.747 33.514 -FDE HAA2 HAA2 H H 0 9.635 24.434 33.125 -FDE HBA1 HBA1 H H 0 10.465 25.813 34.760 -FDE HBA2 HBA2 H H 0 9.049 25.926 35.471 -FDE HMA1 HMA1 H H 0 5.939 22.846 35.860 -FDE HMA2 HMA2 H H 0 6.290 23.653 34.552 -FDE HMA3 HMA3 H H 0 6.566 24.294 35.973 -FDE HHB HHB H H 0 6.779 21.155 37.226 -FDE H2B H2B H H 0 6.244 18.738 38.070 -FDE HME1 HME1 H H 0 7.750 15.485 38.242 -FDE HME2 HME2 H H 0 6.391 16.232 38.565 -FDE HME3 HME3 H H 0 7.555 16.206 39.639 -FDE HHC HHC H H 0 10.188 16.031 37.971 -FDE H2C H2C H H 0 12.766 15.723 38.426 -FDE HMF1 HMF1 H H 0 15.882 17.315 37.590 -FDE HMF2 HMF2 H H 0 15.304 15.972 38.199 -FDE HMF3 HMF3 H H 0 15.524 17.234 39.132 -FDE HHD HHD H H 0 15.124 19.716 37.446 -FDE HMD1 HMD1 H H 0 16.566 22.205 35.116 -FDE HMD2 HMD2 H H 0 16.547 21.111 36.251 -FDE HMD3 HMD3 H H 0 16.340 22.635 36.623 -FDE HAD1 HAD1 H H 0 15.065 24.267 34.710 -FDE HAD2 HAD2 H H 0 13.574 24.509 34.280 -FDE HBD1 HBD1 H H 0 13.898 23.109 32.381 -FDE HBD2 HBD2 H H 0 15.416 22.913 32.805 +FDE FE FE FE FE 2.00 10.957 20.026 36.530 +FDE CHA CHA C C1 0 11.557 22.939 34.929 +FDE C1A C1A C CR5 0 10.205 22.662 35.159 +FDE C2A C2A C CR5 0 9.121 23.442 34.797 +FDE CAA CAA C CH2 0 9.164 24.769 34.081 +FDE CBA CBA C CH2 0 9.322 25.973 35.006 +FDE CGA CGA C C 0 9.061 27.322 34.341 +FDE O1A O1A O OC -1 10.000 27.857 33.715 +FDE O2A O2A O O 0 7.922 27.821 34.456 +FDE C3A C3A C CR5 0 8.001 22.794 35.223 +FDE CMA CMA C CH3 0 6.593 23.299 35.036 +FDE C4A C4A C CR5 0 8.400 21.629 35.830 +FDE NA NA N NRD5 1 9.765 21.541 35.795 +FDE CHB CHB C C1 0 7.599 20.643 36.416 +FDE C1B C1B C CR5 0 8.009 19.429 37.032 +FDE C2B C2B C CR15 0 7.134 18.510 37.578 +FDE C3B C3B C CR5 0 7.893 17.491 38.065 +FDE CME CME C CH3 0 7.318 16.279 38.747 +FDE C4B C4B C CR5 0 9.217 17.802 37.816 +FDE NB NB N NRD5 -1 9.294 19.008 37.171 +FDE CHC CHC C C1 0 10.334 17.043 38.145 +FDE C1C C1C C CR5 0 11.692 17.379 37.889 +FDE C2C C2C C CR15 0 12.761 16.584 38.245 +FDE C3C C3C C CR5 0 13.882 17.237 37.835 +FDE CMF CMF C CH3 0 15.271 16.695 38.041 +FDE C4C C4C C CR5 0 13.485 18.421 37.236 +FDE NC NC N NRD5 1 12.123 18.515 37.266 +FDE CHD CHD C C1 0 14.311 19.394 36.678 +FDE C1D C1D C CR5 0 13.955 20.596 36.051 +FDE C2D C2D C CR5 0 14.794 21.534 35.498 +FDE CMD CMD C CH3 0 16.300 21.488 35.440 +FDE C3D C3D C CR5 0 14.015 22.542 35.010 +FDE CAD CAD C CH2 0 14.498 23.789 34.312 +FDE CBD CBD C CH2 0 14.568 23.664 32.793 +FDE CGD CGD C C 0 14.781 24.984 32.057 +FDE O1D O1D O OC -1 15.947 25.290 31.727 +FDE O2D O2D O O 0 13.780 25.693 31.823 +FDE C4D C4D C CR5 0 12.699 22.201 35.263 +FDE ND ND N NRD5 -1 12.658 21.003 35.907 +FDE HHA HHA H H 0 11.725 23.751 34.475 +FDE HAA1 HAA1 H H 0 8.349 24.887 33.547 +FDE HAA2 HAA2 H H 0 9.909 24.768 33.441 +FDE HBA1 HBA1 H H 0 10.237 25.975 35.370 +FDE HBA2 HBA2 H H 0 8.702 25.873 35.765 +FDE HMA1 HMA1 H H 0 5.951 22.624 35.306 +FDE HMA2 HMA2 H H 0 6.444 23.513 34.100 +FDE HMA3 HMA3 H H 0 6.461 24.098 35.572 +FDE HHB HHB H H 0 6.661 20.773 36.422 +FDE H2B H2B H H 0 6.184 18.562 37.611 +FDE HME1 HME1 H H 0 7.808 15.487 38.472 +FDE HME2 HME2 H H 0 6.384 16.181 38.502 +FDE HME3 HME3 H H 0 7.390 16.385 39.710 +FDE HHC HHC H H 0 10.201 16.214 38.584 +FDE H2C H2C H H 0 12.736 15.742 38.689 +FDE HMF1 HMF1 H H 0 15.813 16.882 37.257 +FDE HMF2 HMF2 H H 0 15.228 15.735 38.181 +FDE HMF3 HMF3 H H 0 15.672 17.117 38.818 +FDE HHD HHD H H 0 15.238 19.214 36.744 +FDE HMD1 HMD1 H H 0 16.612 21.845 34.593 +FDE HMD2 HMD2 H H 0 16.612 20.574 35.522 +FDE HMD3 HMD3 H H 0 16.669 22.018 36.165 +FDE HAD1 HAD1 H H 0 15.387 24.035 34.648 +FDE HAD2 HAD2 H H 0 13.906 24.540 34.538 +FDE HBD1 HBD1 H H 0 13.732 23.257 32.470 +FDE HBD2 HBD2 H H 0 15.304 23.053 32.559 loop_ _chem_comp_tree.comp_id @@ -246,10 +245,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FDE NA FE SING n 1.97 0.04 1.97 0.04 -FDE NB FE SING n 1.97 0.04 1.97 0.04 -FDE NC FE SING n 1.97 0.04 1.97 0.04 -FDE ND FE SING n 1.97 0.04 1.97 0.04 +FDE NA FE SINGLE n 1.97 0.04 1.97 0.04 +FDE NB FE SINGLE n 1.97 0.04 1.97 0.04 +FDE NC FE SINGLE n 1.97 0.04 1.97 0.04 +FDE ND FE SINGLE n 1.97 0.04 1.97 0.04 FDE CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 FDE CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 FDE C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 @@ -326,130 +325,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FDE C1A CHA C4D 124.237 3.00 -FDE C1A CHA HHA 117.882 3.00 -FDE C4D CHA HHA 117.882 3.00 -FDE CHA C1A C2A 128.506 3.00 -FDE CHA C1A NA 122.751 3.00 -FDE C2A C1A NA 108.743 1.50 -FDE C1A C2A CAA 125.377 3.00 -FDE C1A C2A C3A 108.632 3.00 -FDE CAA C2A C3A 125.990 1.50 -FDE C2A CAA CBA 113.932 3.00 -FDE C2A CAA HAA1 109.001 1.50 -FDE C2A CAA HAA2 109.001 1.50 -FDE CBA CAA HAA1 108.631 1.50 -FDE CBA CAA HAA2 108.631 1.50 -FDE HAA1 CAA HAA2 107.419 2.31 -FDE CAA CBA CGA 114.716 3.00 -FDE CAA CBA HBA1 108.790 1.50 -FDE CAA CBA HBA2 108.790 1.50 -FDE CGA CBA HBA1 108.586 1.50 -FDE CGA CBA HBA2 108.586 1.50 -FDE HBA1 CBA HBA2 107.505 1.50 -FDE CBA CGA O1A 117.968 3.00 -FDE CBA CGA O2A 117.968 3.00 -FDE O1A CGA O2A 124.063 1.82 -FDE C2A C3A CMA 124.744 3.00 -FDE C2A C3A C4A 108.632 3.00 -FDE CMA C3A C4A 126.624 1.50 -FDE C3A CMA HMA1 109.572 1.50 -FDE C3A CMA HMA2 109.572 1.50 -FDE C3A CMA HMA3 109.572 1.50 -FDE HMA1 CMA HMA2 109.322 1.87 -FDE HMA1 CMA HMA3 109.322 1.87 -FDE HMA2 CMA HMA3 109.322 1.87 -FDE C3A C4A NA 108.743 1.50 -FDE C3A C4A CHB 128.506 3.00 -FDE NA C4A CHB 122.751 3.00 -FDE C1A NA C4A 105.249 3.00 -FDE C4A CHB C1B 124.237 3.00 -FDE C4A CHB HHB 117.882 3.00 -FDE C1B CHB HHB 117.882 3.00 -FDE CHB C1B C2B 128.453 3.00 -FDE CHB C1B NB 122.264 3.00 -FDE C2B C1B NB 109.282 2.03 -FDE C1B C2B C3B 107.359 3.00 -FDE C1B C2B H2B 127.148 1.50 -FDE C3B C2B H2B 125.493 1.50 -FDE C2B C3B CME 123.836 3.00 -FDE C2B C3B C4B 108.602 3.00 -FDE CME C3B C4B 127.562 1.50 -FDE C3B CME HME1 109.464 1.50 -FDE C3B CME HME2 109.464 1.50 -FDE C3B CME HME3 109.464 1.50 -FDE HME1 CME HME2 109.322 1.87 -FDE HME1 CME HME3 109.322 1.87 -FDE HME2 CME HME3 109.322 1.87 -FDE C3B C4B NB 109.126 1.50 -FDE C3B C4B CHC 128.314 3.00 -FDE NB C4B CHC 122.560 3.00 -FDE C1B NB C4B 105.631 3.00 -FDE C4B CHC C1C 124.237 3.00 -FDE C4B CHC HHC 117.882 3.00 -FDE C1C CHC HHC 117.882 3.00 -FDE CHC C1C C2C 128.453 3.00 -FDE CHC C1C NC 122.264 3.00 -FDE C2C C1C NC 109.282 2.03 -FDE C1C C2C C3C 107.359 3.00 -FDE C1C C2C H2C 127.148 1.50 -FDE C3C C2C H2C 125.493 1.50 -FDE C2C C3C CMF 123.836 3.00 -FDE C2C C3C C4C 108.602 3.00 -FDE CMF C3C C4C 127.562 1.50 -FDE C3C CMF HMF1 109.464 1.50 -FDE C3C CMF HMF2 109.464 1.50 -FDE C3C CMF HMF3 109.464 1.50 -FDE HMF1 CMF HMF2 109.322 1.87 -FDE HMF1 CMF HMF3 109.322 1.87 -FDE HMF2 CMF HMF3 109.322 1.87 -FDE C3C C4C NC 109.126 1.50 -FDE C3C C4C CHD 128.314 3.00 -FDE NC C4C CHD 122.560 3.00 -FDE C1C NC C4C 105.631 3.00 -FDE C4C CHD C1D 124.237 3.00 -FDE C4C CHD HHD 117.882 3.00 -FDE C1D CHD HHD 117.882 3.00 -FDE CHD C1D C2D 128.506 3.00 -FDE CHD C1D ND 122.751 3.00 -FDE C2D C1D ND 108.743 1.50 -FDE C1D C2D CMD 126.624 1.50 -FDE C1D C2D C3D 108.632 3.00 -FDE CMD C2D C3D 124.744 3.00 -FDE C2D CMD HMD1 109.572 1.50 -FDE C2D CMD HMD2 109.572 1.50 -FDE C2D CMD HMD3 109.572 1.50 -FDE HMD1 CMD HMD2 109.322 1.87 -FDE HMD1 CMD HMD3 109.322 1.87 -FDE HMD2 CMD HMD3 109.322 1.87 -FDE C2D C3D CAD 125.990 1.50 -FDE C2D C3D C4D 108.632 3.00 -FDE CAD C3D C4D 125.377 3.00 -FDE C3D CAD CBD 113.932 3.00 -FDE C3D CAD HAD1 109.001 1.50 -FDE C3D CAD HAD2 109.001 1.50 -FDE CBD CAD HAD1 108.631 1.50 -FDE CBD CAD HAD2 108.631 1.50 -FDE HAD1 CAD HAD2 107.419 2.31 -FDE CAD CBD CGD 114.716 3.00 -FDE CAD CBD HBD1 108.790 1.50 -FDE CAD CBD HBD2 108.790 1.50 -FDE CGD CBD HBD1 108.586 1.50 -FDE CGD CBD HBD2 108.586 1.50 -FDE HBD1 CBD HBD2 107.505 1.50 -FDE CBD CGD O1D 117.968 3.00 -FDE CBD CGD O2D 117.968 3.00 -FDE O1D CGD O2D 124.063 1.82 -FDE CHA C4D C3D 128.506 3.00 -FDE CHA C4D ND 122.751 3.00 -FDE C3D C4D ND 108.743 1.50 -FDE C1D ND C4D 105.249 3.00 -FDE ND FE NA 90.104 6.049 -FDE ND FE NB 180.0 9.329 -FDE ND FE NC 90.104 6.049 -FDE NA FE NB 90.104 6.049 -FDE NA FE NC 180.0 9.329 -FDE NB FE NC 90.104 6.049 +FDE FE NA C1A 127.3755 5.0 +FDE FE NA C4A 127.3755 5.0 +FDE FE NB C1B 127.1845 5.0 +FDE FE NB C4B 127.1845 5.0 +FDE FE NC C1C 127.1845 5.0 +FDE FE NC C4C 127.1845 5.0 +FDE FE ND C1D 127.3755 5.0 +FDE FE ND C4D 127.3755 5.0 +FDE C1A CHA C4D 124.237 3.00 +FDE C1A CHA HHA 117.882 3.00 +FDE C4D CHA HHA 117.882 3.00 +FDE CHA C1A C2A 128.506 3.00 +FDE CHA C1A NA 122.751 3.00 +FDE C2A C1A NA 108.743 1.50 +FDE C1A C2A CAA 125.377 3.00 +FDE C1A C2A C3A 108.632 3.00 +FDE CAA C2A C3A 125.990 1.50 +FDE C2A CAA CBA 113.932 3.00 +FDE C2A CAA HAA1 109.001 1.50 +FDE C2A CAA HAA2 109.001 1.50 +FDE CBA CAA HAA1 108.631 1.50 +FDE CBA CAA HAA2 108.631 1.50 +FDE HAA1 CAA HAA2 107.419 2.31 +FDE CAA CBA CGA 114.716 3.00 +FDE CAA CBA HBA1 108.790 1.50 +FDE CAA CBA HBA2 108.790 1.50 +FDE CGA CBA HBA1 108.586 1.50 +FDE CGA CBA HBA2 108.586 1.50 +FDE HBA1 CBA HBA2 107.505 1.50 +FDE CBA CGA O1A 117.968 3.00 +FDE CBA CGA O2A 117.968 3.00 +FDE O1A CGA O2A 124.063 1.82 +FDE C2A C3A CMA 124.744 3.00 +FDE C2A C3A C4A 108.632 3.00 +FDE CMA C3A C4A 126.624 1.50 +FDE C3A CMA HMA1 109.572 1.50 +FDE C3A CMA HMA2 109.572 1.50 +FDE C3A CMA HMA3 109.572 1.50 +FDE HMA1 CMA HMA2 109.322 1.87 +FDE HMA1 CMA HMA3 109.322 1.87 +FDE HMA2 CMA HMA3 109.322 1.87 +FDE C3A C4A NA 108.743 1.50 +FDE C3A C4A CHB 128.506 3.00 +FDE NA C4A CHB 122.751 3.00 +FDE C1A NA C4A 105.249 3.00 +FDE C4A CHB C1B 124.237 3.00 +FDE C4A CHB HHB 117.882 3.00 +FDE C1B CHB HHB 117.882 3.00 +FDE CHB C1B C2B 128.453 3.00 +FDE CHB C1B NB 122.264 3.00 +FDE C2B C1B NB 109.282 2.03 +FDE C1B C2B C3B 107.359 3.00 +FDE C1B C2B H2B 127.148 1.50 +FDE C3B C2B H2B 125.493 1.50 +FDE C2B C3B CME 123.836 3.00 +FDE C2B C3B C4B 108.602 3.00 +FDE CME C3B C4B 127.562 1.50 +FDE C3B CME HME1 109.464 1.50 +FDE C3B CME HME2 109.464 1.50 +FDE C3B CME HME3 109.464 1.50 +FDE HME1 CME HME2 109.322 1.87 +FDE HME1 CME HME3 109.322 1.87 +FDE HME2 CME HME3 109.322 1.87 +FDE C3B C4B NB 109.126 1.50 +FDE C3B C4B CHC 128.314 3.00 +FDE NB C4B CHC 122.560 3.00 +FDE C1B NB C4B 105.631 3.00 +FDE C4B CHC C1C 124.237 3.00 +FDE C4B CHC HHC 117.882 3.00 +FDE C1C CHC HHC 117.882 3.00 +FDE CHC C1C C2C 128.453 3.00 +FDE CHC C1C NC 122.264 3.00 +FDE C2C C1C NC 109.282 2.03 +FDE C1C C2C C3C 107.359 3.00 +FDE C1C C2C H2C 127.148 1.50 +FDE C3C C2C H2C 125.493 1.50 +FDE C2C C3C CMF 123.836 3.00 +FDE C2C C3C C4C 108.602 3.00 +FDE CMF C3C C4C 127.562 1.50 +FDE C3C CMF HMF1 109.464 1.50 +FDE C3C CMF HMF2 109.464 1.50 +FDE C3C CMF HMF3 109.464 1.50 +FDE HMF1 CMF HMF2 109.322 1.87 +FDE HMF1 CMF HMF3 109.322 1.87 +FDE HMF2 CMF HMF3 109.322 1.87 +FDE C3C C4C NC 109.126 1.50 +FDE C3C C4C CHD 128.314 3.00 +FDE NC C4C CHD 122.560 3.00 +FDE C1C NC C4C 105.631 3.00 +FDE C4C CHD C1D 124.237 3.00 +FDE C4C CHD HHD 117.882 3.00 +FDE C1D CHD HHD 117.882 3.00 +FDE CHD C1D C2D 128.506 3.00 +FDE CHD C1D ND 122.751 3.00 +FDE C2D C1D ND 108.743 1.50 +FDE C1D C2D CMD 126.624 1.50 +FDE C1D C2D C3D 108.632 3.00 +FDE CMD C2D C3D 124.744 3.00 +FDE C2D CMD HMD1 109.572 1.50 +FDE C2D CMD HMD2 109.572 1.50 +FDE C2D CMD HMD3 109.572 1.50 +FDE HMD1 CMD HMD2 109.322 1.87 +FDE HMD1 CMD HMD3 109.322 1.87 +FDE HMD2 CMD HMD3 109.322 1.87 +FDE C2D C3D CAD 125.990 1.50 +FDE C2D C3D C4D 108.632 3.00 +FDE CAD C3D C4D 125.377 3.00 +FDE C3D CAD CBD 113.932 3.00 +FDE C3D CAD HAD1 109.001 1.50 +FDE C3D CAD HAD2 109.001 1.50 +FDE CBD CAD HAD1 108.631 1.50 +FDE CBD CAD HAD2 108.631 1.50 +FDE HAD1 CAD HAD2 107.419 2.31 +FDE CAD CBD CGD 114.716 3.00 +FDE CAD CBD HBD1 108.790 1.50 +FDE CAD CBD HBD2 108.790 1.50 +FDE CGD CBD HBD1 108.586 1.50 +FDE CGD CBD HBD2 108.586 1.50 +FDE HBD1 CBD HBD2 107.505 1.50 +FDE CBD CGD O1D 117.968 3.00 +FDE CBD CGD O2D 117.968 3.00 +FDE O1D CGD O2D 124.063 1.82 +FDE CHA C4D C3D 128.506 3.00 +FDE CHA C4D ND 122.751 3.00 +FDE C3D C4D ND 108.743 1.50 +FDE C1D ND C4D 105.249 3.00 +FDE NB FE NC 90.11 6.08 +FDE NB FE ND 180.0 9.38 +FDE NB FE NA 90.11 6.08 +FDE NC FE ND 90.11 6.08 +FDE NC FE NA 180.0 9.38 +FDE ND FE NA 90.11 6.08 loop_ _chem_comp_tor.comp_id @@ -461,70 +468,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FDE sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -FDE sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -FDE sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -FDE sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -FDE const_13 C3A C4A NA C1A 0.000 0.0 1 -FDE sp2_sp2_67 C3A C4A CHB C1B 180.000 5.0 2 -FDE sp2_sp2_70 NA C4A CHB HHB 180.000 5.0 2 -FDE sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 -FDE sp2_sp2_74 NB C1B CHB HHB 180.000 5.0 2 -FDE const_15 NB C1B C2B C3B 0.000 0.0 1 -FDE const_18 CHB C1B C2B H2B 0.000 0.0 1 -FDE const_75 C2B C1B NB C4B 0.000 0.0 1 -FDE const_19 C1B C2B C3B C4B 0.000 0.0 1 -FDE const_22 H2B C2B C3B CME 0.000 0.0 1 -FDE sp2_sp3_19 C2B C3B CME HME1 150.000 20.0 6 -FDE const_23 C2B C3B C4B NB 0.000 0.0 1 -FDE const_26 CME C3B C4B CHC 0.000 0.0 1 -FDE const_27 C3B C4B NB C1B 0.000 0.0 1 -FDE sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 -FDE sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 -FDE sp2_sp2_81 C2C C1C CHC C4B 180.000 5.0 2 -FDE sp2_sp2_84 NC C1C CHC HHC 180.000 5.0 2 -FDE const_65 C2A C1A NA C4A 0.000 0.0 1 -FDE const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -FDE const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -FDE const_29 NC C1C C2C C3C 0.000 0.0 1 -FDE const_32 CHC C1C C2C H2C 0.000 0.0 1 -FDE const_85 C2C C1C NC C4C 0.000 0.0 1 -FDE const_33 C1C C2C C3C C4C 0.000 0.0 1 -FDE const_36 H2C C2C C3C CMF 0.000 0.0 1 -FDE sp2_sp3_25 C2C C3C CMF HMF1 150.000 20.0 6 -FDE const_37 C2C C3C C4C NC 0.000 0.0 1 -FDE const_40 CMF C3C C4C CHD 0.000 0.0 1 -FDE const_41 C3C C4C NC C1C 0.000 0.0 1 -FDE sp2_sp2_87 C3C C4C CHD C1D 180.000 5.0 2 -FDE sp2_sp2_90 NC C4C CHD HHD 180.000 5.0 2 -FDE sp2_sp2_91 C2D C1D CHD C4C 180.000 5.0 2 -FDE sp2_sp2_94 ND C1D CHD HHD 180.000 5.0 2 -FDE const_43 ND C1D C2D C3D 0.000 0.0 1 -FDE const_46 CHD C1D C2D CMD 0.000 0.0 1 -FDE const_95 C2D C1D ND C4D 0.000 0.0 1 -FDE sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -FDE const_47 C1D C2D C3D C4D 0.000 0.0 1 -FDE const_50 CMD C2D C3D CAD 0.000 0.0 1 -FDE sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -FDE const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -FDE const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -FDE sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -FDE const_51 C2D C3D C4D ND 0.000 0.0 1 -FDE const_54 CAD C3D C4D CHA 0.000 0.0 1 -FDE sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -FDE sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -FDE const_55 C3D C4D ND C1D 0.000 0.0 1 -FDE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -FDE sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 -FDE const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -FDE const_12 CMA C3A C4A CHB 0.000 0.0 1 -FDE sp2_sp3_13 C2A C3A CMA HMA1 150.000 20.0 6 +FDE sp2_sp2_1 C2A C1A CHA C4D 180.000 5.0 2 +FDE sp2_sp2_2 C3D C4D CHA C1A 180.000 5.0 2 +FDE const_0 CHB C4A NA C1A 180.000 0.0 1 +FDE sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +FDE sp2_sp2_4 C2B C1B CHB C4A 180.000 5.0 2 +FDE const_1 CHB C1B C2B C3B 180.000 0.0 1 +FDE const_2 CHB C1B NB C4B 180.000 0.0 1 +FDE const_3 C1B C2B C3B CME 180.000 0.0 1 +FDE sp2_sp3_1 C2B C3B CME HME1 150.000 20.0 6 +FDE const_4 CME C3B C4B CHC 0.000 0.0 1 +FDE const_5 CHC C4B NB C1B 180.000 0.0 1 +FDE sp2_sp2_5 C3B C4B CHC C1C 180.000 5.0 2 +FDE sp2_sp2_6 C2C C1C CHC C4B 180.000 5.0 2 +FDE const_6 CHA C1A NA C4A 180.000 0.0 1 +FDE const_7 CHA C1A C2A CAA 0.000 0.0 1 +FDE const_8 CHC C1C C2C C3C 180.000 0.0 1 +FDE const_9 CHC C1C NC C4C 180.000 0.0 1 +FDE const_10 C1C C2C C3C CMF 180.000 0.0 1 +FDE sp2_sp3_2 C2C C3C CMF HMF1 150.000 20.0 6 +FDE const_11 CMF C3C C4C CHD 0.000 0.0 1 +FDE const_12 CHD C4C NC C1C 180.000 0.0 1 +FDE sp2_sp2_7 C3C C4C CHD C1D 180.000 5.0 2 +FDE sp2_sp2_8 C2D C1D CHD C4C 180.000 5.0 2 +FDE const_13 CHD C1D C2D CMD 0.000 0.0 1 +FDE const_14 CHD C1D ND C4D 180.000 0.0 1 +FDE sp2_sp3_3 C1D C2D CMD HMD1 150.000 20.0 6 +FDE const_15 CMD C2D C3D CAD 0.000 0.0 1 +FDE sp2_sp3_4 C1A C2A CAA CBA -90.000 20.0 6 +FDE const_16 CAA C2A C3A CMA 0.000 0.0 1 +FDE sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +FDE const_17 CAD C3D C4D CHA 0.000 0.0 1 +FDE sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +FDE sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +FDE const_18 CHA C4D ND C1D 180.000 0.0 1 +FDE sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +FDE sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +FDE const_19 CMA C3A C4A CHB 0.000 0.0 1 +FDE sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +FDE plan-11 FE 0.060 +FDE plan-11 NA 0.060 +FDE plan-11 C1A 0.060 +FDE plan-11 C4A 0.060 +FDE plan-12 FE 0.060 +FDE plan-12 NB 0.060 +FDE plan-12 C1B 0.060 +FDE plan-12 C4B 0.060 +FDE plan-13 FE 0.060 +FDE plan-13 NC 0.060 +FDE plan-13 C1C 0.060 +FDE plan-13 C4C 0.060 +FDE plan-14 FE 0.060 +FDE plan-14 ND 0.060 +FDE plan-14 C1D 0.060 +FDE plan-14 C4D 0.060 FDE plan-1 C1A 0.020 FDE plan-1 C2A 0.020 FDE plan-1 C3A 0.020 @@ -617,14 +620,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FDE acedrg 287 "dictionary generator" -FDE acedrg_database 12 "data source" -FDE rdkit 2019.09.1 "Chemoinformatics tool" -FDE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FDE servalcat 0.4.62 'optimization tool' +FDE acedrg 311 'dictionary generator' +FDE 'acedrg_database' 12 'data source' +FDE rdkit 2019.09.1 'Chemoinformatics tool' +FDE servalcat 0.4.93 'optimization tool' +FDE metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FE9.cif b/f/FE9.cif index ab54868a0c..815bbd050d 100644 --- a/f/FE9.cif +++ b/f/FE9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FE9 FE9 "iron-guanylyl pyridinol cofactor" NON-POLYMER 60 40 . data_comp_FE9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,67 +20,67 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FE9 FE FE FE FE 4.00 -7.546 -21.067 -27.161 -FE9 O2 O2 O O 0 -4.676 -21.271 -28.812 -FE9 C1F C1F C C -1 -7.144 -22.787 -27.326 -FE9 O1F O1F O OC 1 -6.875 -24.005 -27.420 -FE9 C2F C2F C C -1 -8.140 -21.350 -25.516 -FE9 O2F O2F O OC 1 -8.583 -21.560 -24.366 -FE9 C8 C8 C CSP -1 -9.153 -21.282 -27.889 -FE9 O18 O18 O O 0 -10.012 -22.128 -27.656 -FE9 C7 C7 C CH2 0 -9.185 -20.247 -28.916 -FE9 C6 C6 C CR6 0 -7.847 -20.069 -29.584 -FE9 N1 N1 N NRD6 -1 -6.852 -20.715 -28.951 -FE9 C5 C5 C CR6 0 -7.645 -19.310 -30.749 -FE9 C5M C5M C CH3 0 -8.778 -18.588 -31.431 -FE9 C4 C4 C CR6 0 -6.340 -19.231 -31.258 -FE9 C3 C3 C CR6 0 -5.283 -19.889 -30.622 -FE9 C3M C3M C CH3 0 -3.866 -19.833 -31.137 -FE9 C2 C2 C CR6 0 -5.577 -20.653 -29.430 -FE9 O3P O3P O O 0 -6.088 -18.487 -32.427 -FE9 P1 P1 P P 0 -6.020 -19.119 -33.920 -FE9 O1P O1P O O 0 -4.873 -18.531 -34.633 -FE9 O2P O2P O OP -1 -6.029 -20.589 -33.823 -FE9 "O5'" O5' O O2 0 -7.453 -18.663 -34.615 -FE9 "C5'" C5' C CH2 0 -7.615 -17.310 -35.098 -FE9 "C4'" C4' C CH1 0 -9.083 -17.013 -35.321 -FE9 "O4'" O4' O O2 0 -9.236 -15.602 -35.586 -FE9 "C1'" C1' C CH1 0 -9.951 -15.375 -36.795 -FE9 "C2'" C2' C CH1 0 -9.847 -16.673 -37.598 -FE9 "O2'" O2' O OH1 0 -10.972 -16.789 -38.446 -FE9 "C3'" C3' C CH1 0 -9.770 -17.740 -36.493 -FE9 "O3'" O3' O OH1 0 -11.062 -18.208 -36.118 -FE9 N9A N9A N NR5 0 -9.369 -14.213 -37.471 -FE9 C4A C4A C CR56 0 -10.047 -13.158 -38.058 -FE9 N3A N3A N NRD6 0 -11.392 -13.005 -38.117 -FE9 C2A C2A C CR6 0 -11.747 -11.886 -38.747 -FE9 N2A N2A N NH2 0 -13.053 -11.590 -38.888 -FE9 N1A N1A N NR16 0 -10.840 -10.994 -39.273 -FE9 C6A C6A C CR6 0 -9.454 -11.131 -39.224 -FE9 O6A O6A O O 0 -8.723 -10.267 -39.731 -FE9 C5A C5A C CR56 0 -9.072 -12.321 -38.555 -FE9 N7A N7A N NRD5 0 -7.804 -12.825 -38.293 -FE9 C8A C8A C CR15 0 -8.035 -13.943 -37.650 -FE9 H8 H8 H H 0 -9.862 -20.519 -29.571 -FE9 H1 H1 H H 0 -9.467 -19.399 -28.511 -FE9 H9 H9 H H 0 -9.464 -19.224 -31.699 -FE9 H10 H10 H H 0 -8.464 -18.121 -32.219 -FE9 H11 H11 H H 0 -9.168 -17.937 -30.823 -FE9 H12 H12 H H 0 -3.242 -19.859 -30.392 -FE9 H13 H13 H H 0 -3.726 -19.010 -31.633 -FE9 H14 H14 H H 0 -3.702 -20.592 -31.721 -FE9 H16 H16 H H 0 -7.247 -16.672 -34.435 -FE9 H17 H17 H H 0 -7.117 -17.194 -35.949 -FE9 H18 H18 H H 0 -9.567 -17.234 -34.485 -FE9 H19 H19 H H 0 -10.927 -15.190 -36.581 -FE9 H20 H20 H H 0 -9.011 -16.671 -38.131 -FE9 H21 H21 H H 0 -10.877 -17.439 -38.971 -FE9 H22 H22 H H 0 -9.223 -18.506 -36.807 -FE9 H23 H23 H H 0 -11.003 -18.887 -35.624 -FE9 H24 H24 H H 0 -13.658 -12.137 -38.564 -FE9 H25 H25 H H 0 -13.312 -10.858 -39.299 -FE9 H26 H26 H H 0 -11.154 -10.265 -39.682 -FE9 H27 H27 H H 0 -7.352 -14.513 -37.340 +FE9 FE FE FE FE 4.00 -6.953 -20.924 -26.667 +FE9 O2 O2 O O 0 -5.040 -21.751 -28.902 +FE9 C1F C1F C C -1 -7.973 -22.320 -27.058 +FE9 O1F O1F O O 1 -8.679 -23.278 -27.326 +FE9 C2F C2F C C -1 -6.974 -21.407 -24.958 +FE9 O2F O2F O O 1 -6.971 -21.781 -23.795 +FE9 C8 C8 C CSP -1 -8.375 -19.832 -26.672 +FE9 O18 O18 O O 0 -9.056 -19.619 -25.710 +FE9 C7 C7 C CH2 0 -8.720 -19.179 -27.915 +FE9 C6 C6 C CR6 0 -7.777 -19.629 -29.002 +FE9 N1 N1 N NRD6 -1 -6.838 -20.465 -28.540 +FE9 C5 C5 C CR6 0 -7.855 -19.236 -30.341 +FE9 C5M C5M C CH3 0 -8.925 -18.290 -30.821 +FE9 C4 C4 C CR6 0 -6.894 -19.730 -31.238 +FE9 C3 C3 C CR6 0 -5.905 -20.621 -30.791 +FE9 C3M C3M C CH3 0 -4.837 -21.197 -31.688 +FE9 C2 C2 C CR6 0 -5.898 -20.971 -29.385 +FE9 O3P O3P O O 0 -7.014 -19.320 -32.594 +FE9 P1 P1 P P 0 -6.452 -19.572 -34.094 +FE9 O1P O1P O O 0 -5.136 -18.930 -34.257 +FE9 O2P O2P O OP -1 -6.563 -20.991 -34.471 +FE9 "O5'" O5' O O2 0 -7.605 -18.810 -35.003 +FE9 "C5'" C5' C CH2 0 -7.566 -17.393 -35.287 +FE9 "C4'" C4' C CH1 0 -8.682 -17.060 -36.253 +FE9 "O4'" O4' O O2 0 -8.879 -15.628 -36.280 +FE9 "C1'" C1' C CH1 0 -9.412 -15.301 -37.557 +FE9 "C2'" C2' C CH1 0 -8.634 -16.190 -38.527 +FE9 "O2'" O2' O OH1 0 -9.373 -16.321 -39.725 +FE9 "C3'" C3' C CH1 0 -8.470 -17.489 -37.718 +FE9 "O3'" O3' O OH1 0 -9.432 -18.467 -38.102 +FE9 N9A N9A N NR5 0 -9.267 -13.859 -37.775 +FE9 C4A C4A C CR56 0 -10.277 -12.975 -38.119 +FE9 N3A N3A N NRD6 0 -11.581 -13.287 -38.321 +FE9 C2A C2A C CR6 0 -12.315 -12.223 -38.641 +FE9 N2A N2A N NH2 0 -13.633 -12.371 -38.872 +FE9 N1A N1A N NR16 0 -11.794 -10.954 -38.753 +FE9 C6A C6A C CR6 0 -10.459 -10.609 -38.553 +FE9 O6A O6A O O 0 -10.093 -9.431 -38.679 +FE9 C5A C5A C CR56 0 -9.675 -11.739 -38.210 +FE9 N7A N7A N NRD5 0 -8.316 -11.829 -37.930 +FE9 C8A C8A C CR15 0 -8.128 -13.101 -37.675 +FE9 H8 H8 H H 0 -9.643 -19.409 -28.150 +FE9 H1 H1 H H 0 -8.657 -18.207 -27.797 +FE9 H9 H9 H H 0 -9.802 -18.614 -30.554 +FE9 H10 H10 H H 0 -8.911 -18.212 -31.787 +FE9 H11 H11 H H 0 -8.781 -17.409 -30.434 +FE9 H12 H12 H H 0 -4.169 -21.668 -31.163 +FE9 H13 H13 H H 0 -4.399 -20.480 -32.174 +FE9 H14 H14 H H 0 -5.241 -21.817 -32.318 +FE9 H16 H16 H H 0 -7.688 -16.878 -34.449 +FE9 H17 H17 H H 0 -6.689 -17.148 -35.682 +FE9 H18 H18 H H 0 -9.510 -17.490 -35.912 +FE9 H19 H19 H H 0 -10.401 -15.547 -37.597 +FE9 H20 H20 H H 0 -7.745 -15.791 -38.711 +FE9 H21 H21 H H 0 -8.916 -16.720 -40.308 +FE9 H22 H22 H H 0 -7.557 -17.853 -37.858 +FE9 H23 H23 H H 0 -9.247 -19.217 -37.768 +FE9 H24 H24 H H 0 -13.996 -13.168 -38.809 +FE9 H25 H25 H H 0 -14.137 -11.685 -39.085 +FE9 H26 H26 H H 0 -12.349 -10.288 -38.973 +FE9 H27 H27 H H 0 -7.289 -13.465 -37.452 loop_ _chem_comp_acedrg.comp_id @@ -158,10 +157,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FE9 N1 FE SING n 2.03 0.12 2.03 0.12 -FE9 C1F FE SING n 1.77 0.03 1.77 0.03 -FE9 C8 FE SING n 1.77 0.03 1.77 0.03 -FE9 FE C2F SING n 1.77 0.03 1.77 0.03 +FE9 N1 FE SINGLE n 2.03 0.12 2.03 0.12 +FE9 C1F FE SINGLE n 1.77 0.03 1.77 0.03 +FE9 C8 FE SINGLE n 1.77 0.03 1.77 0.03 +FE9 FE C2F SINGLE n 1.77 0.03 1.77 0.03 FE9 "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 FE9 C6A O6A DOUBLE n 1.240 0.0104 1.240 0.0104 FE9 N1A C6A SINGLE y 1.394 0.0120 1.394 0.0120 @@ -194,17 +193,17 @@ FE9 C4 C3 DOUBLE y 1.395 0.0100 1.395 0.0100 FE9 C5 C4 SINGLE y 1.397 0.0100 1.397 0.0100 FE9 C5 C5M SINGLE n 1.501 0.0100 1.501 0.0100 FE9 C3 C2 SINGLE y 1.448 0.0128 1.448 0.0128 -FE9 C6 C5 DOUBLE y 1.373 0.0200 1.373 0.0200 +FE9 C6 C5 DOUBLE y 1.391 0.0100 1.391 0.0100 FE9 O2 C2 DOUBLE n 1.255 0.0100 1.255 0.0100 FE9 N1 C2 SINGLE y 1.365 0.0100 1.365 0.0100 -FE9 C6 N1 SINGLE y 1.343 0.0123 1.343 0.0123 -FE9 C7 C6 SINGLE n 1.503 0.0100 1.503 0.0100 -FE9 C1F O1F TRIPLE n 1.250 0.0200 1.250 0.0200 -FE9 C8 C7 SINGLE n 1.457 0.0199 1.457 0.0199 -FE9 C8 O18 DOUBLE n 1.225 0.0200 1.225 0.0200 -FE9 C2F O2F TRIPLE n 1.250 0.0200 1.250 0.0200 -FE9 C7 H8 SINGLE n 1.092 0.0100 0.980 0.0200 -FE9 C7 H1 SINGLE n 1.092 0.0100 0.980 0.0200 +FE9 C6 N1 SINGLE y 1.343 0.0121 1.343 0.0121 +FE9 C7 C6 SINGLE n 1.505 0.0100 1.505 0.0100 +FE9 C1F O1F TRIPLE n 1.220 0.0200 1.220 0.0200 +FE9 C8 C7 SINGLE n 1.444 0.0160 1.444 0.0160 +FE9 C8 O18 DOUBLE n 1.195 0.0200 1.195 0.0200 +FE9 C2F O2F TRIPLE n 1.220 0.0200 1.220 0.0200 +FE9 C7 H8 SINGLE n 1.092 0.0100 0.980 0.0170 +FE9 C7 H1 SINGLE n 1.092 0.0100 0.980 0.0170 FE9 C5M H9 SINGLE n 1.092 0.0100 0.972 0.0144 FE9 C5M H10 SINGLE n 1.092 0.0100 0.972 0.0144 FE9 C5M H11 SINGLE n 1.092 0.0100 0.972 0.0144 @@ -231,116 +230,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FE9 FE C1F O1F 180.00 5.0 -FE9 FE C2F O2F 180.00 5.0 -FE9 C7 C8 O18 129.252 3.00 -FE9 C6 C7 C8 110.648 3.00 -FE9 C6 C7 H8 109.257 2.42 -FE9 C6 C7 H1 109.257 2.42 -FE9 C8 C7 H8 109.099 3.00 -FE9 C8 C7 H1 109.099 3.00 -FE9 H8 C7 H1 107.916 3.00 -FE9 C5 C6 N1 122.546 1.50 -FE9 C5 C6 C7 121.300 2.77 -FE9 N1 C6 C7 116.153 1.92 -FE9 C2 N1 C6 119.100 1.50 -FE9 C4 C5 C5M 120.532 1.50 -FE9 C4 C5 C6 117.629 1.50 -FE9 C5M C5 C6 121.840 1.71 -FE9 C5 C5M H9 109.889 1.50 -FE9 C5 C5M H10 109.889 1.50 -FE9 C5 C5M H11 109.889 1.50 -FE9 H9 C5M H10 109.334 1.91 -FE9 H9 C5M H11 109.334 1.91 -FE9 H10 C5M H11 109.334 1.91 -FE9 O3P C4 C3 119.287 1.59 -FE9 O3P C4 C5 119.287 1.59 -FE9 C3 C4 C5 121.427 2.45 -FE9 C3M C3 C4 121.415 1.50 -FE9 C3M C3 C2 119.718 1.50 -FE9 C4 C3 C2 118.867 1.50 -FE9 C3 C3M H12 109.574 1.50 -FE9 C3 C3M H13 109.574 1.50 -FE9 C3 C3M H14 109.574 1.50 -FE9 H12 C3M H13 109.334 1.91 -FE9 H12 C3M H14 109.334 1.91 -FE9 H13 C3M H14 109.334 1.91 -FE9 C3 C2 O2 120.761 1.50 -FE9 C3 C2 N1 120.430 1.50 -FE9 O2 C2 N1 118.809 2.43 -FE9 P1 O3P C4 121.950 3.00 -FE9 O1P P1 "O5'" 108.008 3.00 -FE9 O1P P1 O2P 116.064 3.00 -FE9 O1P P1 O3P 108.075 3.00 -FE9 "O5'" P1 O2P 108.008 3.00 -FE9 "O5'" P1 O3P 101.281 3.00 -FE9 O2P P1 O3P 108.075 3.00 -FE9 "C5'" "O5'" P1 117.230 2.75 -FE9 "C4'" "C5'" "O5'" 109.454 1.61 -FE9 "C4'" "C5'" H16 109.589 1.50 -FE9 "C4'" "C5'" H17 109.589 1.50 -FE9 "O5'" "C5'" H16 109.882 1.50 -FE9 "O5'" "C5'" H17 109.882 1.50 -FE9 H16 "C5'" H17 108.471 1.50 -FE9 "C3'" "C4'" "O4'" 105.318 1.50 -FE9 "C3'" "C4'" "C5'" 115.288 1.50 -FE9 "C3'" "C4'" H18 109.322 2.54 -FE9 "O4'" "C4'" "C5'" 109.154 1.50 -FE9 "O4'" "C4'" H18 109.120 1.50 -FE9 "C5'" "C4'" H18 108.351 1.59 -FE9 "C1'" "O4'" "C4'" 109.502 2.85 -FE9 "C2'" "C1'" N9A 113.380 2.77 -FE9 "C2'" "C1'" "O4'" 106.114 1.65 -FE9 "C2'" "C1'" H19 109.222 1.50 -FE9 N9A "C1'" "O4'" 108.577 1.50 -FE9 N9A "C1'" H19 109.411 1.50 -FE9 "O4'" "C1'" H19 109.833 2.53 -FE9 "O2'" "C2'" "C1'" 110.814 3.00 -FE9 "O2'" "C2'" "C3'" 112.677 3.00 -FE9 "O2'" "C2'" H20 110.904 1.50 -FE9 "C1'" "C2'" "C3'" 101.406 1.50 -FE9 "C1'" "C2'" H20 110.342 1.91 -FE9 "C3'" "C2'" H20 110.788 1.91 -FE9 "C2'" "O2'" H21 109.217 3.00 -FE9 "C2'" "C3'" "O3'" 111.671 3.00 -FE9 "C2'" "C3'" "C4'" 102.593 1.50 -FE9 "C2'" "C3'" H22 110.454 1.85 -FE9 "O3'" "C3'" "C4'" 110.713 3.00 -FE9 "O3'" "C3'" H22 110.541 2.08 -FE9 "C4'" "C3'" H22 110.577 3.00 -FE9 "C3'" "O3'" H23 109.389 3.00 -FE9 C8A N9A C4A 105.987 1.50 -FE9 C8A N9A "C1'" 127.058 3.00 -FE9 C4A N9A "C1'" 126.955 2.94 -FE9 C5A C4A N3A 128.265 1.50 -FE9 C5A C4A N9A 105.596 1.50 -FE9 N3A C4A N9A 126.138 1.50 -FE9 C2A N3A C4A 111.926 1.50 -FE9 N1A C2A N2A 116.657 1.50 -FE9 N1A C2A N3A 123.538 1.50 -FE9 N2A C2A N3A 119.805 1.50 -FE9 C2A N2A H24 119.712 3.00 -FE9 C2A N2A H25 119.712 3.00 -FE9 H24 N2A H25 120.576 3.00 -FE9 C6A N1A C2A 125.452 1.50 -FE9 C6A N1A H26 117.160 2.45 -FE9 C2A N1A H26 117.387 2.97 -FE9 O6A C6A N1A 120.248 1.50 -FE9 O6A C6A C5A 128.237 1.50 -FE9 N1A C6A C5A 111.514 1.50 -FE9 C6A C5A N7A 129.926 1.50 -FE9 C6A C5A C4A 119.304 1.50 -FE9 N7A C5A C4A 110.770 1.50 -FE9 C5A N7A C8A 103.926 1.50 -FE9 N7A C8A N9A 113.721 1.50 -FE9 N7A C8A H27 123.345 1.50 -FE9 N9A C8A H27 122.935 1.50 -FE9 C1F FE C2F 90.0 5.0 -FE9 C1F FE C8 90.0 5.0 -FE9 C1F FE N1 90.0 5.0 -FE9 C2F FE C8 90.0 5.0 -FE9 C2F FE N1 180.0 5.0 -FE9 C8 FE N1 90.0 5.0 +FE9 FE N1 C2 120.4500 5.0 +FE9 FE N1 C6 120.4500 5.0 +FE9 FE C1F O1F 180.00 5.0 +FE9 FE C8 C7 120.0000 5.0 +FE9 FE C8 O18 120.0000 5.0 +FE9 FE C2F O2F 180.00 5.0 +FE9 C7 C8 O18 120.000 3.00 +FE9 C6 C7 C8 110.648 3.00 +FE9 C6 C7 H8 109.257 2.42 +FE9 C6 C7 H1 109.257 2.42 +FE9 C8 C7 H8 109.439 2.07 +FE9 C8 C7 H1 109.439 2.07 +FE9 H8 C7 H1 107.916 3.00 +FE9 C5 C6 N1 122.546 1.50 +FE9 C5 C6 C7 121.300 2.77 +FE9 N1 C6 C7 116.153 1.92 +FE9 C2 N1 C6 119.100 1.50 +FE9 C4 C5 C5M 120.532 1.50 +FE9 C4 C5 C6 117.629 1.50 +FE9 C5M C5 C6 121.840 1.71 +FE9 C5 C5M H9 109.889 1.50 +FE9 C5 C5M H10 109.889 1.50 +FE9 C5 C5M H11 109.889 1.50 +FE9 H9 C5M H10 109.334 1.91 +FE9 H9 C5M H11 109.334 1.91 +FE9 H10 C5M H11 109.334 1.91 +FE9 O3P C4 C3 119.287 1.59 +FE9 O3P C4 C5 119.287 1.59 +FE9 C3 C4 C5 121.427 2.45 +FE9 C3M C3 C4 121.415 1.50 +FE9 C3M C3 C2 119.718 1.50 +FE9 C4 C3 C2 118.867 1.50 +FE9 C3 C3M H12 109.574 1.50 +FE9 C3 C3M H13 109.574 1.50 +FE9 C3 C3M H14 109.574 1.50 +FE9 H12 C3M H13 109.334 1.91 +FE9 H12 C3M H14 109.334 1.91 +FE9 H13 C3M H14 109.334 1.91 +FE9 C3 C2 O2 120.761 1.50 +FE9 C3 C2 N1 120.430 1.50 +FE9 O2 C2 N1 118.809 2.43 +FE9 P1 O3P C4 121.950 3.00 +FE9 O1P P1 "O5'" 108.008 3.00 +FE9 O1P P1 O2P 116.064 3.00 +FE9 O1P P1 O3P 108.075 3.00 +FE9 "O5'" P1 O2P 108.008 3.00 +FE9 "O5'" P1 O3P 101.281 3.00 +FE9 O2P P1 O3P 108.075 3.00 +FE9 "C5'" "O5'" P1 117.230 2.75 +FE9 "C4'" "C5'" "O5'" 109.454 1.61 +FE9 "C4'" "C5'" H16 109.589 1.50 +FE9 "C4'" "C5'" H17 109.589 1.50 +FE9 "O5'" "C5'" H16 109.882 1.50 +FE9 "O5'" "C5'" H17 109.882 1.50 +FE9 H16 "C5'" H17 108.471 1.50 +FE9 "C3'" "C4'" "O4'" 105.318 1.50 +FE9 "C3'" "C4'" "C5'" 115.288 1.50 +FE9 "C3'" "C4'" H18 109.322 2.54 +FE9 "O4'" "C4'" "C5'" 109.154 1.50 +FE9 "O4'" "C4'" H18 109.120 1.50 +FE9 "C5'" "C4'" H18 108.351 1.59 +FE9 "C1'" "O4'" "C4'" 109.502 2.85 +FE9 "C2'" "C1'" N9A 113.380 2.77 +FE9 "C2'" "C1'" "O4'" 106.114 1.65 +FE9 "C2'" "C1'" H19 109.222 1.50 +FE9 N9A "C1'" "O4'" 108.577 1.50 +FE9 N9A "C1'" H19 109.411 1.50 +FE9 "O4'" "C1'" H19 109.833 2.53 +FE9 "O2'" "C2'" "C1'" 110.814 3.00 +FE9 "O2'" "C2'" "C3'" 112.677 3.00 +FE9 "O2'" "C2'" H20 110.904 1.50 +FE9 "C1'" "C2'" "C3'" 101.406 1.50 +FE9 "C1'" "C2'" H20 110.342 1.91 +FE9 "C3'" "C2'" H20 110.788 1.91 +FE9 "C2'" "O2'" H21 109.217 3.00 +FE9 "C2'" "C3'" "O3'" 111.671 3.00 +FE9 "C2'" "C3'" "C4'" 102.593 1.50 +FE9 "C2'" "C3'" H22 110.454 1.85 +FE9 "O3'" "C3'" "C4'" 110.713 3.00 +FE9 "O3'" "C3'" H22 110.541 2.08 +FE9 "C4'" "C3'" H22 110.577 3.00 +FE9 "C3'" "O3'" H23 109.389 3.00 +FE9 C8A N9A C4A 105.987 1.50 +FE9 C8A N9A "C1'" 127.058 3.00 +FE9 C4A N9A "C1'" 126.955 2.94 +FE9 C5A C4A N3A 128.265 1.50 +FE9 C5A C4A N9A 105.596 1.50 +FE9 N3A C4A N9A 126.138 1.50 +FE9 C2A N3A C4A 111.926 1.50 +FE9 N1A C2A N2A 116.657 1.50 +FE9 N1A C2A N3A 123.538 1.50 +FE9 N2A C2A N3A 119.805 1.50 +FE9 C2A N2A H24 119.712 3.00 +FE9 C2A N2A H25 119.712 3.00 +FE9 H24 N2A H25 120.576 3.00 +FE9 C6A N1A C2A 125.452 1.50 +FE9 C6A N1A H26 117.160 2.45 +FE9 C2A N1A H26 117.387 2.97 +FE9 O6A C6A N1A 120.248 1.50 +FE9 O6A C6A C5A 128.237 1.50 +FE9 N1A C6A C5A 111.514 1.50 +FE9 C6A C5A N7A 129.926 1.50 +FE9 C6A C5A C4A 119.304 1.50 +FE9 N7A C5A C4A 110.770 1.50 +FE9 C5A N7A C8A 103.926 1.50 +FE9 N7A C8A N9A 113.721 1.50 +FE9 N7A C8A H27 123.345 1.50 +FE9 N9A C8A H27 122.935 1.50 +FE9 C1F FE C2F 90.0 5.0 +FE9 C1F FE C8 90.0 5.0 +FE9 C1F FE N1 90.0 5.0 +FE9 C2F FE C8 90.0 5.0 +FE9 C2F FE N1 180.0 5.0 +FE9 C8 FE N1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -352,51 +355,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FE9 sp2_sp3_13 C4 C5 C5M H9 150.000 20.0 6 -FE9 const_23 C3 C4 C5 C6 0.000 0.0 1 -FE9 const_26 O3P C4 C5 C5M 0.000 0.0 1 -FE9 const_27 C2 C3 C4 C5 0.000 0.0 1 -FE9 const_30 C3M C3 C4 O3P 0.000 0.0 1 -FE9 sp2_sp2_55 C3 C4 O3P P1 180.000 5.0 2 -FE9 sp2_sp3_7 C4 C3 C3M H12 150.000 20.0 6 -FE9 const_31 N1 C2 C3 C4 0.000 0.0 1 -FE9 const_34 O2 C2 C3 C3M 0.000 0.0 1 -FE9 sp3_sp3_55 O1P P1 O3P C4 180.000 20.0 3 -FE9 sp3_sp3_54 "C5'" "O5'" P1 O1P 60.000 10.0 3 -FE9 sp3_sp3_49 "C4'" "C5'" "O5'" P1 180.000 10.0 3 -FE9 sp3_sp3_40 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -FE9 sp3_sp3_38 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -FE9 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -FE9 sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -FE9 sp3_sp3_23 N9A "C1'" "C2'" "O2'" 60.000 10.0 3 -FE9 sp2_sp3_1 C8A N9A "C1'" "C2'" 150.000 20.0 6 -FE9 sp3_sp3_31 "C1'" "C2'" "O2'" H21 180.000 10.0 3 -FE9 sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -FE9 sp3_sp3_34 "C2'" "C3'" "O3'" H23 180.000 10.0 3 -FE9 const_51 C5A C4A N9A C8A 0.000 0.0 1 -FE9 const_54 N3A C4A N9A "C1'" 0.000 0.0 1 -FE9 const_37 N7A C8A N9A C4A 0.000 0.0 1 -FE9 const_40 H27 C8A N9A "C1'" 0.000 0.0 1 -FE9 const_49 C5A C4A N3A C2A 0.000 0.0 1 -FE9 const_sp2_sp2_1 N3A C4A C5A C6A 0.000 0.0 1 -FE9 const_sp2_sp2_4 N9A C4A C5A N7A 0.000 0.0 1 -FE9 const_17 N1A C2A N3A C4A 0.000 0.0 1 -FE9 sp2_sp2_45 N1A C2A N2A H24 180.000 5.0 2 -FE9 sp2_sp2_48 N3A C2A N2A H25 180.000 5.0 2 -FE9 const_13 N3A C2A N1A C6A 0.000 0.0 1 -FE9 const_16 N2A C2A N1A H26 0.000 0.0 1 -FE9 const_sp2_sp2_9 C5A C6A N1A C2A 0.000 0.0 1 -FE9 const_12 O6A C6A N1A H26 0.000 0.0 1 -FE9 const_sp2_sp2_5 C4A C5A C6A N1A 0.000 0.0 1 -FE9 const_sp2_sp2_8 N7A C5A C6A O6A 0.000 0.0 1 -FE9 const_43 C4A C5A N7A C8A 0.000 0.0 1 -FE9 const_41 N9A C8A N7A C5A 0.000 0.0 1 -FE9 sp3_sp3_58 O18 C8 C7 C6 180.000 20.0 3 -FE9 sp2_sp3_20 C5 C6 C7 C8 -90.000 20.0 6 -FE9 const_19 C4 C5 C6 N1 0.000 0.0 1 -FE9 const_22 C5M C5 C6 C7 0.000 0.0 1 -FE9 const_57 C5 C6 N1 C2 0.000 0.0 1 -FE9 const_35 C3 C2 N1 C6 0.000 0.0 1 +FE9 sp2_sp3_1 C4 C5 C5M H9 150.000 20.0 6 +FE9 const_0 O3P C4 C5 C5M 0.000 0.0 1 +FE9 const_1 C3M C3 C4 O3P 0.000 0.0 1 +FE9 sp2_sp2_1 C3 C4 O3P P1 180.000 5.0 2 +FE9 sp2_sp3_2 C4 C3 C3M H12 150.000 20.0 6 +FE9 const_2 O2 C2 C3 C3M 0.000 0.0 1 +FE9 sp2_sp3_3 O1P P1 O3P C4 180.000 20.0 3 +FE9 sp3_sp3_1 "C5'" "O5'" P1 O1P 60.000 10.0 3 +FE9 sp3_sp3_2 "C4'" "C5'" "O5'" P1 180.000 10.0 3 +FE9 sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +FE9 sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +FE9 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +FE9 sp3_sp3_6 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +FE9 sp3_sp3_7 N9A "C1'" "C2'" "O2'" 60.000 10.0 3 +FE9 sp2_sp3_4 C8A N9A "C1'" "C2'" 150.000 20.0 6 +FE9 sp3_sp3_8 "C1'" "C2'" "O2'" H21 180.000 10.0 3 +FE9 sp3_sp3_9 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +FE9 sp3_sp3_10 "C2'" "C3'" "O3'" H23 180.000 10.0 3 +FE9 const_3 C5A C4A N9A C8A 0.000 0.0 1 +FE9 const_4 N7A C8A N9A C4A 0.000 0.0 1 +FE9 const_5 C5A C4A N3A C2A 0.000 0.0 1 +FE9 const_6 N3A C4A C5A C6A 0.000 0.0 1 +FE9 const_7 N2A C2A N3A C4A 180.000 0.0 1 +FE9 sp2_sp2_2 N1A C2A N2A H24 180.000 5.0 2 +FE9 const_8 N2A C2A N1A C6A 180.000 0.0 1 +FE9 const_9 O6A C6A N1A C2A 180.000 0.0 1 +FE9 const_10 N7A C5A C6A O6A 0.000 0.0 1 +FE9 const_11 C6A C5A N7A C8A 180.000 0.0 1 +FE9 const_12 N9A C8A N7A C5A 0.000 0.0 1 +FE9 sp2_sp3_5 O18 C8 C7 C6 180.000 20.0 3 +FE9 sp2_sp3_6 C5 C6 C7 C8 -90.000 20.0 6 +FE9 const_13 C5M C5 C6 C7 0.000 0.0 1 +FE9 const_14 C7 C6 N1 C2 180.000 0.0 1 +FE9 const_15 O2 C2 N1 C6 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -417,6 +409,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +FE9 plan-5 FE 0.060 +FE9 plan-5 N1 0.060 +FE9 plan-5 C2 0.060 +FE9 plan-5 C6 0.060 +FE9 plan-6 FE 0.060 +FE9 plan-6 C8 0.060 +FE9 plan-6 C7 0.060 +FE9 plan-6 O18 0.060 FE9 plan-1 C2 0.020 FE9 plan-1 C3 0.020 FE9 plan-1 C3M 0.020 @@ -486,14 +486,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FE9 acedrg 287 "dictionary generator" -FE9 acedrg_database 12 "data source" -FE9 rdkit 2019.09.1 "Chemoinformatics tool" -FE9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FE9 servalcat 0.4.62 'optimization tool' +FE9 acedrg 311 'dictionary generator' +FE9 'acedrg_database' 12 'data source' +FE9 rdkit 2019.09.1 'Chemoinformatics tool' +FE9 servalcat 0.4.93 'optimization tool' +FE9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEA.cif b/f/FEA.cif index 037343c175..0f87993fb4 100644 --- a/f/FEA.cif +++ b/f/FEA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FEA FEA MONOAZIDO-MU-OXO-DIIRON NON-POLYMER 4 4 . data_comp_FEA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,12 +20,12 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEA FE1 FE1 FE FE 2.00 3.781 20.330 17.813 -FEA FE2 FE2 FE FE 3.00 2.353 21.381 14.880 -FEA O O O O -2 2.617 20.925 16.591 -FEA NA NA N NSP -1 1.293 23.150 15.490 -FEA NB NB N NSP 1 0.737 24.077 15.817 -FEA NC NC N NSP -1 0.180 25.004 16.145 +FEA FE1 FE1 FE FE 2.00 3.785 21.237 17.623 +FEA FE2 FE2 FE FE 3.00 2.840 21.695 14.895 +FEA O O O O -2 2.623 20.704 16.370 +FEA NA NA N NSP -1 1.592 23.240 15.718 +FEA NB NB N NSP 1 0.936 24.052 16.150 +FEA NC NC N NSP -1 0.279 24.864 16.583 loop_ _chem_comp_tree.comp_id @@ -60,9 +59,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEA FE1 O SING n 1.79 0.01 1.79 0.01 -FEA FE2 O SING n 1.79 0.01 1.79 0.01 -FEA FE2 NA SING n 2.15 0.08 2.15 0.08 +FEA FE1 O SINGLE n 1.79 0.01 1.79 0.01 +FEA FE2 O SINGLE n 1.79 0.01 1.79 0.01 +FEA FE2 NA SINGLE n 2.15 0.08 2.15 0.08 FEA NA NB DOUBLE n 1.130 0.0197 1.130 0.0197 FEA NB NC DOUBLE n 1.130 0.0197 1.130 0.0197 @@ -73,23 +72,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEA FE2 NA NB 180.00 5.0 -FEA NA NB NC 180.000 3.00 -FEA NA FE2 O 90.685 6.182 +FEA FE1 O FE2 109.47 5.0 +FEA FE2 NA NB 180.00 5.0 +FEA NA NB NC 180.000 3.00 +FEA NA FE2 O 90.69 6.18 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FEA acedrg 289 "dictionary generator" -FEA acedrg_database 12 "data source" -FEA rdkit 2019.09.1 "Chemoinformatics tool" -FEA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FEA servalcat 0.4.62 'optimization tool' +FEA acedrg 311 'dictionary generator' +FEA 'acedrg_database' 12 'data source' +FEA rdkit 2019.09.1 'Chemoinformatics tool' +FEA servalcat 0.4.93 'optimization tool' +FEA metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEC.cif b/f/FEC.cif index 43ce6923eb..b2e1d910f0 100644 --- a/f/FEC.cif +++ b/f/FEC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FEC FEC "1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX" NON-POLYMER 80 48 . data_comp_FEC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEC FE FE FE FE 2.00 21.252 107.266 -27.125 -FEC O1A O1A O OC -1 28.178 102.911 -30.145 -FEC CGA CGA C C 0 27.427 102.914 -29.147 -FEC O2A O2A O O 0 27.390 102.000 -28.297 -FEC CBA CBA C CH2 0 26.497 104.109 -28.955 -FEC CAA CAA C CH2 0 25.112 103.939 -29.574 -FEC C3A C3A C CR5 0 24.189 105.111 -29.349 -FEC C2A C2A C CR5 0 24.022 106.182 -30.179 -FEC C1A C1A C CR5 0 23.104 107.023 -29.593 -FEC CHA CHA C C1 0 22.606 108.242 -30.080 -FEC C4D C4D C CR5 0 21.534 109.032 -29.639 -FEC ND ND N NRD5 0 20.816 108.764 -28.517 -FEC C1D C1D C CR5 0 19.857 109.723 -28.415 -FEC CHD CHD C C1 0 18.929 109.760 -27.361 -FEC C4C C4C C CR5 0 18.813 108.953 -26.218 -FEC C3C C3C C CR5 0 17.831 108.989 -25.256 -FEC C2C C2C C CR5 0 18.131 108.030 -24.330 -FEC C1C C1C C CR5 0 19.295 107.411 -24.746 -FEC CHC CHC C C1 0 19.968 106.351 -24.121 -FEC C4B C4B C CR5 0 20.971 105.503 -24.612 -FEC C3B C3B C CR5 0 21.550 104.423 -23.971 -FEC C2B C2B C CR5 0 22.463 103.883 -24.833 -FEC C1B C1B C CR5 0 22.433 104.634 -25.985 -FEC NB NB N NRD5 0 21.522 105.634 -25.845 -FEC NA NA N NRD5 -1 22.689 106.477 -28.418 -FEC C4A C4A C CR5 0 23.361 105.307 -28.259 -FEC CHB CHB C C1 0 23.207 104.469 -27.145 -FEC NC NC N NRD5 -1 19.700 107.968 -25.916 -FEC CMB CMB C CH3 0 23.337 102.688 -24.550 -FEC CAB CAB C CH2 0 21.226 103.931 -22.583 -FEC CBB CBB C CH2 0 20.073 102.932 -22.529 -FEC CGB CGB C C 0 19.637 102.543 -21.119 -FEC O1B O1B O O 0 20.295 101.662 -20.526 -FEC O2B O2B O OC -1 18.646 103.125 -20.630 -FEC CAC CAC C CH2 0 17.334 107.696 -23.094 -FEC CBC CBC C CH2 0 16.305 106.590 -23.315 -FEC CGC CGC C C 0 15.667 106.048 -22.039 -FEC O1C O1C O O 0 14.717 106.690 -21.542 -FEC O2C O2C O OC -1 16.125 104.991 -21.557 -FEC CMC CMC C CH3 0 16.645 109.919 -25.202 -FEC C2D C2D C CR5 0 19.978 110.596 -29.472 -FEC C3D C3D C CR5 0 21.022 110.166 -30.242 -FEC CAD CAD C CH2 0 21.516 110.803 -31.517 -FEC CBD CBD C CH2 0 20.877 110.228 -32.779 -FEC CGD CGD C C 0 21.386 110.835 -34.083 -FEC O1D O1D O O 0 22.267 110.214 -34.714 -FEC O2D O2D O OC -1 20.896 111.922 -34.454 -FEC CMD CMD C CH3 0 19.126 111.805 -29.765 -FEC CMA CMA C CH3 0 24.740 106.377 -31.490 -FEC HBA1 HBA1 H H 0 26.924 104.904 -29.349 -FEC HBA2 HBA2 H H 0 26.395 104.274 -27.990 -FEC HAA1 HAA1 H H 0 24.703 103.127 -29.203 -FEC HAA2 HAA2 H H 0 25.215 103.774 -30.536 -FEC HHA HHA H H 0 23.039 108.563 -30.857 -FEC HHD HHD H H 0 18.278 110.441 -27.430 -FEC HHC HHC H H 0 19.666 106.146 -23.249 -FEC HHB HHB H H 0 23.737 103.686 -27.162 -FEC HMB1 HMB1 H H 0 23.593 102.257 -25.380 -FEC HMB2 HMB2 H H 0 22.855 102.044 -24.006 -FEC HMB3 HMB3 H H 0 24.135 102.974 -24.078 -FEC HAB1 HAB1 H H 0 21.004 104.696 -22.009 -FEC HAB2 HAB2 H H 0 22.021 103.515 -22.184 -FEC HBB1 HBB1 H H 0 20.339 102.116 -23.012 -FEC HBB2 HBB2 H H 0 19.299 103.317 -23.002 -FEC HAC1 HAC1 H H 0 16.871 108.497 -22.769 -FEC HAC2 HAC2 H H 0 17.944 107.419 -22.376 -FEC HBC1 HBC1 H H 0 16.740 105.843 -23.788 -FEC HBC2 HBC2 H H 0 15.592 106.934 -23.900 -FEC HMC1 HMC1 H H 0 15.875 109.456 -24.836 -FEC HMC2 HMC2 H H 0 16.422 110.229 -26.094 -FEC HMC3 HMC3 H H 0 16.857 110.683 -24.641 -FEC HAD1 HAD1 H H 0 22.489 110.693 -31.581 -FEC HAD2 HAD2 H H 0 21.353 111.770 -31.494 -FEC HBD1 HBD1 H H 0 19.903 110.364 -32.730 -FEC HBD2 HBD2 H H 0 21.039 109.257 -32.801 -FEC HMD1 HMD1 H H 0 19.691 112.557 -30.006 -FEC HMD2 HMD2 H H 0 18.605 112.049 -28.984 -FEC HMD3 HMD3 H H 0 18.524 111.607 -30.501 -FEC HMA1 HMA1 H H 0 24.329 107.093 -31.998 -FEC HMA2 HMA2 H H 0 24.695 105.562 -32.015 -FEC HMA3 HMA3 H H 0 25.671 106.598 -31.321 +FEC FE FE FE FE 2.00 20.997 107.018 -27.325 +FEC O1A O1A O OC -1 28.486 103.206 -29.713 +FEC CGA CGA C C 0 27.626 103.186 -28.808 +FEC O2A O2A O O 0 27.542 102.290 -27.942 +FEC CBA CBA C CH2 0 26.616 104.329 -28.755 +FEC CAA CAA C CH2 0 25.277 104.022 -29.419 +FEC C3A C3A C CR5 0 24.251 105.120 -29.278 +FEC C2A C2A C CR5 0 24.030 106.138 -30.156 +FEC C1A C1A C CR5 0 23.020 106.915 -29.637 +FEC CHA CHA C C1 0 22.465 108.062 -30.197 +FEC C4D C4D C CR5 0 21.458 108.888 -29.708 +FEC ND ND N NRD5 1 20.792 108.651 -28.541 +FEC C1D C1D C CR5 0 19.893 109.675 -28.417 +FEC CHD CHD C C1 0 19.018 109.781 -27.340 +FEC C4C C4C C CR5 0 18.892 108.966 -26.219 +FEC C3C C3C C CR5 0 18.017 109.134 -25.173 +FEC C2C C2C C CR5 0 18.235 108.116 -24.296 +FEC C1C C1C C CR5 0 19.241 107.332 -24.829 +FEC CHC CHC C C1 0 19.772 106.174 -24.271 +FEC C4B C4B C CR5 0 20.805 105.372 -24.742 +FEC C3B C3B C CR5 0 21.322 104.250 -24.124 +FEC C2B C2B C CR5 0 22.303 103.765 -24.935 +FEC C1B C1B C CR5 0 22.377 104.596 -26.026 +FEC NB NB N NRD5 1 21.448 105.593 -25.924 +FEC NA NA N NRD5 -1 22.595 106.397 -28.445 +FEC C4A C4A C CR5 0 23.367 105.291 -28.230 +FEC CHB CHB C C1 0 23.248 104.480 -27.105 +FEC NC NC N NRD5 -1 19.651 107.847 -26.024 +FEC CMB CMB C CH3 0 23.152 102.549 -24.662 +FEC CAB CAB C CH2 0 20.879 103.668 -22.805 +FEC CBB CBB C CH2 0 19.714 102.689 -22.918 +FEC CGB CGB C C 0 19.433 101.889 -21.649 +FEC O1B O1B O O 0 20.133 100.878 -21.429 +FEC O2B O2B O OC -1 18.519 102.284 -20.896 +FEC CAC CAC C CH2 0 17.512 107.882 -22.993 +FEC CBC CBC C CH2 0 16.305 106.956 -23.112 +FEC CGC CGC C C 0 15.763 106.447 -21.780 +FEC O1C O1C O O 0 16.344 105.480 -21.244 +FEC O2C O2C O OC -1 14.768 107.023 -21.292 +FEC CMC CMC C CH3 0 17.009 110.244 -25.003 +FEC C2D C2D C CR5 0 20.011 110.538 -29.482 +FEC C3D C3D C CR5 0 20.990 110.049 -30.293 +FEC CAD CAD C CH2 0 21.463 110.654 -31.592 +FEC CBD CBD C CH2 0 20.749 110.112 -32.828 +FEC CGD CGD C C 0 20.969 110.930 -34.097 +FEC O1D O1D O O 0 21.834 110.534 -34.907 +FEC O2D O2D O OC -1 20.274 111.954 -34.262 +FEC CMD CMD C CH3 0 19.210 111.790 -29.740 +FEC CMA CMA C CH3 0 24.782 106.351 -31.447 +FEC HBA1 HBA1 H H 0 27.012 105.118 -29.192 +FEC HBA2 HBA2 H H 0 26.456 104.563 -27.812 +FEC HAA1 HAA1 H H 0 24.920 103.192 -29.032 +FEC HAA2 HAA2 H H 0 25.433 103.829 -30.368 +FEC HHA HHA H H 0 22.815 108.313 -31.038 +FEC HHD HHD H H 0 18.414 110.507 -27.379 +FEC HHC HHC H H 0 19.359 105.880 -23.473 +FEC HHB HHB H H 0 23.854 103.756 -27.063 +FEC HMB1 HMB1 H H 0 23.404 102.124 -25.497 +FEC HMB2 HMB2 H H 0 22.657 101.907 -24.129 +FEC HMB3 HMB3 H H 0 23.954 102.813 -24.182 +FEC HAB1 HAB1 H H 0 20.619 104.396 -22.198 +FEC HAB2 HAB2 H H 0 21.633 103.210 -22.373 +FEC HBB1 HBB1 H H 0 19.899 102.059 -23.652 +FEC HBB2 HBB2 H H 0 18.901 103.191 -23.158 +FEC HAC1 HAC1 H H 0 17.215 108.740 -22.619 +FEC HAC2 HAC2 H H 0 18.136 107.501 -22.337 +FEC HBC1 HBC1 H H 0 16.554 106.181 -23.666 +FEC HBC2 HBC2 H H 0 15.584 107.436 -23.581 +FEC HMC1 HMC1 H H 0 16.254 109.934 -24.478 +FEC HMC2 HMC2 H H 0 16.682 110.532 -25.870 +FEC HMC3 HMC3 H H 0 17.427 110.995 -24.552 +FEC HAD1 HAD1 H H 0 22.427 110.495 -31.694 +FEC HAD2 HAD2 H H 0 21.354 111.628 -31.568 +FEC HBD1 HBD1 H H 0 19.782 110.075 -32.643 +FEC HBD2 HBD2 H H 0 21.054 109.190 -32.992 +FEC HMD1 HMD1 H H 0 19.790 112.495 -30.068 +FEC HMD2 HMD2 H H 0 18.790 112.097 -28.922 +FEC HMD3 HMD3 H H 0 18.524 111.606 -30.401 +FEC HMA1 HMA1 H H 0 24.290 106.950 -32.029 +FEC HMA2 HMA2 H H 0 24.897 105.505 -31.907 +FEC HMA3 HMA3 H H 0 25.653 106.735 -31.256 loop_ _chem_comp_tree.comp_id @@ -294,10 +293,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEC ND FE SING n 1.93 0.08 1.93 0.08 -FEC NB FE SING n 1.93 0.08 1.93 0.08 -FEC FE NA SING n 1.93 0.08 1.93 0.08 -FEC FE NC SING n 1.93 0.08 1.93 0.08 +FEC ND FE SINGLE n 1.91 0.04 1.91 0.04 +FEC NB FE SINGLE n 1.91 0.04 1.91 0.04 +FEC FE NA SINGLE n 1.91 0.04 1.91 0.04 +FEC FE NC SINGLE n 1.91 0.04 1.91 0.04 FEC O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 FEC CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 FEC CGA CBA SINGLE n 1.526 0.0100 1.526 0.0100 @@ -390,160 +389,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FEC O1A CGA O2A 124.063 1.82 -FEC O1A CGA CBA 117.968 3.00 -FEC O2A CGA CBA 117.968 3.00 -FEC CGA CBA CAA 114.716 3.00 -FEC CGA CBA HBA1 108.586 1.50 -FEC CGA CBA HBA2 108.586 1.50 -FEC CAA CBA HBA1 108.790 1.50 -FEC CAA CBA HBA2 108.790 1.50 -FEC HBA1 CBA HBA2 107.505 1.50 -FEC CBA CAA C3A 113.932 3.00 -FEC CBA CAA HAA1 108.631 1.50 -FEC CBA CAA HAA2 108.631 1.50 -FEC C3A CAA HAA1 109.001 1.50 -FEC C3A CAA HAA2 109.001 1.50 -FEC HAA1 CAA HAA2 107.419 2.31 -FEC CAA C3A C2A 125.990 1.50 -FEC CAA C3A C4A 125.377 3.00 -FEC C2A C3A C4A 108.632 3.00 -FEC C3A C2A C1A 108.632 3.00 -FEC C3A C2A CMA 124.744 3.00 -FEC C1A C2A CMA 126.624 1.50 -FEC C2A C1A CHA 128.506 3.00 -FEC C2A C1A NA 108.743 1.50 -FEC CHA C1A NA 122.751 3.00 -FEC C1A CHA C4D 124.237 3.00 -FEC C1A CHA HHA 117.882 3.00 -FEC C4D CHA HHA 117.882 3.00 -FEC CHA C4D ND 122.751 3.00 -FEC CHA C4D C3D 128.506 3.00 -FEC ND C4D C3D 108.743 1.50 -FEC C4D ND C1D 105.249 3.00 -FEC ND C1D CHD 122.751 3.00 -FEC ND C1D C2D 108.743 1.50 -FEC CHD C1D C2D 128.506 3.00 -FEC C1D CHD C4C 124.237 3.00 -FEC C1D CHD HHD 117.882 3.00 -FEC C4C CHD HHD 117.882 3.00 -FEC CHD C4C C3C 128.506 3.00 -FEC CHD C4C NC 122.751 3.00 -FEC C3C C4C NC 108.743 1.50 -FEC C4C C3C C2C 108.632 3.00 -FEC C4C C3C CMC 126.624 1.50 -FEC C2C C3C CMC 124.744 3.00 -FEC C3C C2C C1C 108.632 3.00 -FEC C3C C2C CAC 125.990 1.50 -FEC C1C C2C CAC 125.377 3.00 -FEC C2C C1C CHC 128.506 3.00 -FEC C2C C1C NC 108.743 1.50 -FEC CHC C1C NC 122.751 3.00 -FEC C1C CHC C4B 124.237 3.00 -FEC C1C CHC HHC 117.882 3.00 -FEC C4B CHC HHC 117.882 3.00 -FEC CHC C4B C3B 128.506 3.00 -FEC CHC C4B NB 122.751 3.00 -FEC C3B C4B NB 108.743 1.50 -FEC C4B C3B C2B 108.632 3.00 -FEC C4B C3B CAB 125.377 3.00 -FEC C2B C3B CAB 125.990 1.50 -FEC C3B C2B C1B 108.632 3.00 -FEC C3B C2B CMB 124.744 3.00 -FEC C1B C2B CMB 126.624 1.50 -FEC C2B C1B NB 108.743 1.50 -FEC C2B C1B CHB 128.506 3.00 -FEC NB C1B CHB 122.751 3.00 -FEC C4B NB C1B 105.249 3.00 -FEC C1A NA C4A 105.249 3.00 -FEC C3A C4A NA 108.743 1.50 -FEC C3A C4A CHB 128.506 3.00 -FEC NA C4A CHB 122.751 3.00 -FEC C1B CHB C4A 124.237 3.00 -FEC C1B CHB HHB 117.882 3.00 -FEC C4A CHB HHB 117.882 3.00 -FEC C4C NC C1C 105.249 3.00 -FEC C2B CMB HMB1 109.572 1.50 -FEC C2B CMB HMB2 109.572 1.50 -FEC C2B CMB HMB3 109.572 1.50 -FEC HMB1 CMB HMB2 109.322 1.87 -FEC HMB1 CMB HMB3 109.322 1.87 -FEC HMB2 CMB HMB3 109.322 1.87 -FEC C3B CAB CBB 113.932 3.00 -FEC C3B CAB HAB1 109.001 1.50 -FEC C3B CAB HAB2 109.001 1.50 -FEC CBB CAB HAB1 108.631 1.50 -FEC CBB CAB HAB2 108.631 1.50 -FEC HAB1 CAB HAB2 107.419 2.31 -FEC CAB CBB CGB 114.716 3.00 -FEC CAB CBB HBB1 108.790 1.50 -FEC CAB CBB HBB2 108.790 1.50 -FEC CGB CBB HBB1 108.586 1.50 -FEC CGB CBB HBB2 108.586 1.50 -FEC HBB1 CBB HBB2 107.505 1.50 -FEC CBB CGB O1B 117.968 3.00 -FEC CBB CGB O2B 117.968 3.00 -FEC O1B CGB O2B 124.063 1.82 -FEC C2C CAC CBC 113.932 3.00 -FEC C2C CAC HAC1 109.001 1.50 -FEC C2C CAC HAC2 109.001 1.50 -FEC CBC CAC HAC1 108.631 1.50 -FEC CBC CAC HAC2 108.631 1.50 -FEC HAC1 CAC HAC2 107.419 2.31 -FEC CAC CBC CGC 114.716 3.00 -FEC CAC CBC HBC1 108.790 1.50 -FEC CAC CBC HBC2 108.790 1.50 -FEC CGC CBC HBC1 108.586 1.50 -FEC CGC CBC HBC2 108.586 1.50 -FEC HBC1 CBC HBC2 107.505 1.50 -FEC CBC CGC O1C 117.968 3.00 -FEC CBC CGC O2C 117.968 3.00 -FEC O1C CGC O2C 124.063 1.82 -FEC C3C CMC HMC1 109.572 1.50 -FEC C3C CMC HMC2 109.572 1.50 -FEC C3C CMC HMC3 109.572 1.50 -FEC HMC1 CMC HMC2 109.322 1.87 -FEC HMC1 CMC HMC3 109.322 1.87 -FEC HMC2 CMC HMC3 109.322 1.87 -FEC C1D C2D C3D 108.632 3.00 -FEC C1D C2D CMD 126.624 1.50 -FEC C3D C2D CMD 124.744 3.00 -FEC C4D C3D C2D 108.632 3.00 -FEC C4D C3D CAD 125.377 3.00 -FEC C2D C3D CAD 125.990 1.50 -FEC C3D CAD CBD 113.932 3.00 -FEC C3D CAD HAD1 109.001 1.50 -FEC C3D CAD HAD2 109.001 1.50 -FEC CBD CAD HAD1 108.631 1.50 -FEC CBD CAD HAD2 108.631 1.50 -FEC HAD1 CAD HAD2 107.419 2.31 -FEC CAD CBD CGD 114.716 3.00 -FEC CAD CBD HBD1 108.790 1.50 -FEC CAD CBD HBD2 108.790 1.50 -FEC CGD CBD HBD1 108.586 1.50 -FEC CGD CBD HBD2 108.586 1.50 -FEC HBD1 CBD HBD2 107.505 1.50 -FEC CBD CGD O1D 117.968 3.00 -FEC CBD CGD O2D 117.968 3.00 -FEC O1D CGD O2D 124.063 1.82 -FEC C2D CMD HMD1 109.572 1.50 -FEC C2D CMD HMD2 109.572 1.50 -FEC C2D CMD HMD3 109.572 1.50 -FEC HMD1 CMD HMD2 109.322 1.87 -FEC HMD1 CMD HMD3 109.322 1.87 -FEC HMD2 CMD HMD3 109.322 1.87 -FEC C2A CMA HMA1 109.572 1.50 -FEC C2A CMA HMA2 109.572 1.50 -FEC C2A CMA HMA3 109.572 1.50 -FEC HMA1 CMA HMA2 109.322 1.87 -FEC HMA1 CMA HMA3 109.322 1.87 -FEC HMA2 CMA HMA3 109.322 1.87 -FEC ND FE NA 90.028 8.225 -FEC ND FE NC 90.028 8.225 -FEC ND FE NB 180.0 13.174 -FEC NA FE NC 180.0 13.174 -FEC NA FE NB 90.028 8.225 -FEC NC FE NB 90.028 8.225 +FEC FE ND C4D 127.3755 5.0 +FEC FE ND C1D 127.3755 5.0 +FEC FE NB C4B 127.3755 5.0 +FEC FE NB C1B 127.3755 5.0 +FEC FE NA C1A 127.3755 5.0 +FEC FE NA C4A 127.3755 5.0 +FEC FE NC C4C 127.3755 5.0 +FEC FE NC C1C 127.3755 5.0 +FEC O1A CGA O2A 124.063 1.82 +FEC O1A CGA CBA 117.968 3.00 +FEC O2A CGA CBA 117.968 3.00 +FEC CGA CBA CAA 114.716 3.00 +FEC CGA CBA HBA1 108.586 1.50 +FEC CGA CBA HBA2 108.586 1.50 +FEC CAA CBA HBA1 108.790 1.50 +FEC CAA CBA HBA2 108.790 1.50 +FEC HBA1 CBA HBA2 107.505 1.50 +FEC CBA CAA C3A 113.932 3.00 +FEC CBA CAA HAA1 108.631 1.50 +FEC CBA CAA HAA2 108.631 1.50 +FEC C3A CAA HAA1 109.001 1.50 +FEC C3A CAA HAA2 109.001 1.50 +FEC HAA1 CAA HAA2 107.419 2.31 +FEC CAA C3A C2A 125.990 1.50 +FEC CAA C3A C4A 125.377 3.00 +FEC C2A C3A C4A 108.632 3.00 +FEC C3A C2A C1A 108.632 3.00 +FEC C3A C2A CMA 124.744 3.00 +FEC C1A C2A CMA 126.624 1.50 +FEC C2A C1A CHA 128.506 3.00 +FEC C2A C1A NA 108.743 1.50 +FEC CHA C1A NA 122.751 3.00 +FEC C1A CHA C4D 124.237 3.00 +FEC C1A CHA HHA 117.882 3.00 +FEC C4D CHA HHA 117.882 3.00 +FEC CHA C4D ND 122.751 3.00 +FEC CHA C4D C3D 128.506 3.00 +FEC ND C4D C3D 108.743 1.50 +FEC C4D ND C1D 105.249 3.00 +FEC ND C1D CHD 122.751 3.00 +FEC ND C1D C2D 108.743 1.50 +FEC CHD C1D C2D 128.506 3.00 +FEC C1D CHD C4C 124.237 3.00 +FEC C1D CHD HHD 117.882 3.00 +FEC C4C CHD HHD 117.882 3.00 +FEC CHD C4C C3C 128.506 3.00 +FEC CHD C4C NC 122.751 3.00 +FEC C3C C4C NC 108.743 1.50 +FEC C4C C3C C2C 108.632 3.00 +FEC C4C C3C CMC 126.624 1.50 +FEC C2C C3C CMC 124.744 3.00 +FEC C3C C2C C1C 108.632 3.00 +FEC C3C C2C CAC 125.990 1.50 +FEC C1C C2C CAC 125.377 3.00 +FEC C2C C1C CHC 128.506 3.00 +FEC C2C C1C NC 108.743 1.50 +FEC CHC C1C NC 122.751 3.00 +FEC C1C CHC C4B 124.237 3.00 +FEC C1C CHC HHC 117.882 3.00 +FEC C4B CHC HHC 117.882 3.00 +FEC CHC C4B C3B 128.506 3.00 +FEC CHC C4B NB 122.751 3.00 +FEC C3B C4B NB 108.743 1.50 +FEC C4B C3B C2B 108.632 3.00 +FEC C4B C3B CAB 125.377 3.00 +FEC C2B C3B CAB 125.990 1.50 +FEC C3B C2B C1B 108.632 3.00 +FEC C3B C2B CMB 124.744 3.00 +FEC C1B C2B CMB 126.624 1.50 +FEC C2B C1B NB 108.743 1.50 +FEC C2B C1B CHB 128.506 3.00 +FEC NB C1B CHB 122.751 3.00 +FEC C4B NB C1B 105.249 3.00 +FEC C1A NA C4A 105.249 3.00 +FEC C3A C4A NA 108.743 1.50 +FEC C3A C4A CHB 128.506 3.00 +FEC NA C4A CHB 122.751 3.00 +FEC C1B CHB C4A 124.237 3.00 +FEC C1B CHB HHB 117.882 3.00 +FEC C4A CHB HHB 117.882 3.00 +FEC C4C NC C1C 105.249 3.00 +FEC C2B CMB HMB1 109.572 1.50 +FEC C2B CMB HMB2 109.572 1.50 +FEC C2B CMB HMB3 109.572 1.50 +FEC HMB1 CMB HMB2 109.322 1.87 +FEC HMB1 CMB HMB3 109.322 1.87 +FEC HMB2 CMB HMB3 109.322 1.87 +FEC C3B CAB CBB 113.932 3.00 +FEC C3B CAB HAB1 109.001 1.50 +FEC C3B CAB HAB2 109.001 1.50 +FEC CBB CAB HAB1 108.631 1.50 +FEC CBB CAB HAB2 108.631 1.50 +FEC HAB1 CAB HAB2 107.419 2.31 +FEC CAB CBB CGB 114.716 3.00 +FEC CAB CBB HBB1 108.790 1.50 +FEC CAB CBB HBB2 108.790 1.50 +FEC CGB CBB HBB1 108.586 1.50 +FEC CGB CBB HBB2 108.586 1.50 +FEC HBB1 CBB HBB2 107.505 1.50 +FEC CBB CGB O1B 117.968 3.00 +FEC CBB CGB O2B 117.968 3.00 +FEC O1B CGB O2B 124.063 1.82 +FEC C2C CAC CBC 113.932 3.00 +FEC C2C CAC HAC1 109.001 1.50 +FEC C2C CAC HAC2 109.001 1.50 +FEC CBC CAC HAC1 108.631 1.50 +FEC CBC CAC HAC2 108.631 1.50 +FEC HAC1 CAC HAC2 107.419 2.31 +FEC CAC CBC CGC 114.716 3.00 +FEC CAC CBC HBC1 108.790 1.50 +FEC CAC CBC HBC2 108.790 1.50 +FEC CGC CBC HBC1 108.586 1.50 +FEC CGC CBC HBC2 108.586 1.50 +FEC HBC1 CBC HBC2 107.505 1.50 +FEC CBC CGC O1C 117.968 3.00 +FEC CBC CGC O2C 117.968 3.00 +FEC O1C CGC O2C 124.063 1.82 +FEC C3C CMC HMC1 109.572 1.50 +FEC C3C CMC HMC2 109.572 1.50 +FEC C3C CMC HMC3 109.572 1.50 +FEC HMC1 CMC HMC2 109.322 1.87 +FEC HMC1 CMC HMC3 109.322 1.87 +FEC HMC2 CMC HMC3 109.322 1.87 +FEC C1D C2D C3D 108.632 3.00 +FEC C1D C2D CMD 126.624 1.50 +FEC C3D C2D CMD 124.744 3.00 +FEC C4D C3D C2D 108.632 3.00 +FEC C4D C3D CAD 125.377 3.00 +FEC C2D C3D CAD 125.990 1.50 +FEC C3D CAD CBD 113.932 3.00 +FEC C3D CAD HAD1 109.001 1.50 +FEC C3D CAD HAD2 109.001 1.50 +FEC CBD CAD HAD1 108.631 1.50 +FEC CBD CAD HAD2 108.631 1.50 +FEC HAD1 CAD HAD2 107.419 2.31 +FEC CAD CBD CGD 114.716 3.00 +FEC CAD CBD HBD1 108.790 1.50 +FEC CAD CBD HBD2 108.790 1.50 +FEC CGD CBD HBD1 108.586 1.50 +FEC CGD CBD HBD2 108.586 1.50 +FEC HBD1 CBD HBD2 107.505 1.50 +FEC CBD CGD O1D 117.968 3.00 +FEC CBD CGD O2D 117.968 3.00 +FEC O1D CGD O2D 124.063 1.82 +FEC C2D CMD HMD1 109.572 1.50 +FEC C2D CMD HMD2 109.572 1.50 +FEC C2D CMD HMD3 109.572 1.50 +FEC HMD1 CMD HMD2 109.322 1.87 +FEC HMD1 CMD HMD3 109.322 1.87 +FEC HMD2 CMD HMD3 109.322 1.87 +FEC C2A CMA HMA1 109.572 1.50 +FEC C2A CMA HMA2 109.572 1.50 +FEC C2A CMA HMA3 109.572 1.50 +FEC HMA1 CMA HMA2 109.322 1.87 +FEC HMA1 CMA HMA3 109.322 1.87 +FEC HMA2 CMA HMA3 109.322 1.87 +FEC ND FE NA 87.11 4.03 +FEC ND FE NC 87.11 4.03 +FEC ND FE NB 154.35 6.61 +FEC NA FE NC 154.35 6.61 +FEC NA FE NB 87.11 4.03 +FEC NC FE NB 87.11 4.03 loop_ _chem_comp_tor.comp_id @@ -555,76 +562,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FEC const_43 C2D C1D ND C4D 0.000 0.0 1 -FEC sp2_sp2_69 C2D C1D CHD C4C 180.000 5.0 2 -FEC sp2_sp2_72 ND C1D CHD HHD 180.000 5.0 2 -FEC const_45 ND C1D C2D C3D 0.000 0.0 1 -FEC const_48 CHD C1D C2D CMD 0.000 0.0 1 -FEC sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 -FEC sp2_sp2_76 NC C4C CHD HHD 180.000 5.0 2 -FEC const_27 C2C C3C C4C NC 0.000 0.0 1 -FEC const_30 CMC C3C C4C CHD 0.000 0.0 1 -FEC const_77 C3C C4C NC C1C 0.000 0.0 1 -FEC const_31 C1C C2C C3C C4C 0.000 0.0 1 -FEC const_34 CAC C2C C3C CMC 0.000 0.0 1 -FEC sp2_sp3_19 C4C C3C CMC HMC1 150.000 20.0 6 -FEC const_35 NC C1C C2C C3C 0.000 0.0 1 -FEC const_38 CHC C1C C2C CAC 0.000 0.0 1 -FEC sp2_sp3_26 C3C C2C CAC CBC -90.000 20.0 6 -FEC sp2_sp2_79 C2C C1C CHC C4B 180.000 5.0 2 -FEC sp2_sp2_82 NC C1C CHC HHC 180.000 5.0 2 -FEC const_39 C2C C1C NC C4C 0.000 0.0 1 -FEC sp2_sp2_83 C3B C4B CHC C1C 180.000 5.0 2 -FEC sp2_sp2_86 NB C4B CHC HHC 180.000 5.0 2 -FEC const_13 C2B C3B C4B NB 0.000 0.0 1 -FEC const_16 CAB C3B C4B CHC 0.000 0.0 1 -FEC const_87 C3B C4B NB C1B 0.000 0.0 1 -FEC const_17 C1B C2B C3B C4B 0.000 0.0 1 -FEC const_20 CMB C2B C3B CAB 0.000 0.0 1 -FEC sp2_sp3_32 C4B C3B CAB CBB -90.000 20.0 6 -FEC sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 -FEC const_21 NB C1B C2B C3B 0.000 0.0 1 -FEC const_24 CHB C1B C2B CMB 0.000 0.0 1 -FEC sp2_sp3_37 C3B C2B CMB HMB1 150.000 20.0 6 -FEC const_25 C2B C1B NB C4B 0.000 0.0 1 -FEC sp2_sp2_89 C2B C1B CHB C4A 180.000 5.0 2 -FEC sp2_sp2_92 NB C1B CHB HHB 180.000 5.0 2 -FEC const_11 C3A C4A NA C1A 0.000 0.0 1 -FEC sp2_sp2_93 C3A C4A CHB C1B 180.000 5.0 2 -FEC sp2_sp2_96 NA C4A CHB HHB 180.000 5.0 2 -FEC sp3_sp3_10 C3B CAB CBB CGB 180.000 10.0 3 -FEC sp2_sp3_44 O1B CGB CBB CAB 120.000 20.0 6 -FEC sp3_sp3_19 C2C CAC CBC CGC 180.000 10.0 3 -FEC sp2_sp3_50 O1C CGC CBC CAC 120.000 20.0 6 -FEC const_49 C1D C2D C3D C4D 0.000 0.0 1 -FEC const_52 CMD C2D C3D CAD 0.000 0.0 1 -FEC sp2_sp3_55 C1D C2D CMD HMD1 150.000 20.0 6 -FEC sp3_sp3_1 C3A CAA CBA CGA 180.000 10.0 3 -FEC sp2_sp3_62 C4D C3D CAD CBD -90.000 20.0 6 -FEC sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 -FEC sp2_sp3_68 O1D CGD CBD CAD 120.000 20.0 6 -FEC sp2_sp3_8 C2A C3A CAA CBA -90.000 20.0 6 -FEC const_53 C2A C3A C4A NA 0.000 0.0 1 -FEC const_56 CAA C3A C4A CHB 0.000 0.0 1 -FEC const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 -FEC const_sp2_sp2_4 CMA C2A C3A CAA 0.000 0.0 1 -FEC sp2_sp3_13 C3A C2A CMA HMA1 150.000 20.0 6 -FEC const_sp2_sp2_5 NA C1A C2A C3A 0.000 0.0 1 -FEC const_sp2_sp2_8 CHA C1A C2A CMA 0.000 0.0 1 -FEC const_sp2_sp2_9 C2A C1A NA C4A 0.000 0.0 1 -FEC sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -FEC sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -FEC sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -FEC sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -FEC const_41 C3D C4D ND C1D 0.000 0.0 1 -FEC const_65 C2D C3D C4D ND 0.000 0.0 1 -FEC const_68 CAD C3D C4D CHA 0.000 0.0 1 +FEC const_0 CHD C1D ND C4D 180.000 0.0 1 +FEC sp2_sp2_1 ND C1D CHD C4C 0.000 5.0 2 +FEC const_1 CHD C1D C2D CMD 0.000 0.0 1 +FEC sp2_sp2_2 C3C C4C CHD C1D 180.000 5.0 2 +FEC const_2 CMC C3C C4C CHD 0.000 0.0 1 +FEC const_3 CHD C4C NC C1C 180.000 0.0 1 +FEC const_4 CAC C2C C3C CMC 0.000 0.0 1 +FEC sp2_sp3_1 C4C C3C CMC HMC1 150.000 20.0 6 +FEC const_5 CHC C1C C2C CAC 0.000 0.0 1 +FEC sp2_sp3_2 C3C C2C CAC CBC -90.000 20.0 6 +FEC sp2_sp2_3 C2C C1C CHC C4B 180.000 5.0 2 +FEC const_6 CHC C1C NC C4C 180.000 0.0 1 +FEC sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +FEC const_7 CAB C3B C4B CHC 0.000 0.0 1 +FEC const_8 CHC C4B NB C1B 180.000 0.0 1 +FEC const_9 CMB C2B C3B CAB 0.000 0.0 1 +FEC sp2_sp3_3 C4B C3B CAB CBB -90.000 20.0 6 +FEC sp2_sp3_4 O1A CGA CBA CAA 120.000 20.0 6 +FEC const_10 CHB C1B C2B CMB 0.000 0.0 1 +FEC sp2_sp3_5 C3B C2B CMB HMB1 150.000 20.0 6 +FEC const_11 CHB C1B NB C4B 180.000 0.0 1 +FEC sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +FEC const_12 CHB C4A NA C1A 180.000 0.0 1 +FEC sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +FEC sp3_sp3_1 C3B CAB CBB CGB 180.000 10.0 3 +FEC sp2_sp3_6 O1B CGB CBB CAB 120.000 20.0 6 +FEC sp3_sp3_2 C2C CAC CBC CGC 180.000 10.0 3 +FEC sp2_sp3_7 O1C CGC CBC CAC 120.000 20.0 6 +FEC const_13 CMD C2D C3D CAD 0.000 0.0 1 +FEC sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +FEC sp3_sp3_3 C3A CAA CBA CGA 180.000 10.0 3 +FEC sp2_sp3_9 C4D C3D CAD CBD -90.000 20.0 6 +FEC sp3_sp3_4 C3D CAD CBD CGD 180.000 10.0 3 +FEC sp2_sp3_10 O1D CGD CBD CAD 120.000 20.0 6 +FEC sp2_sp3_11 C2A C3A CAA CBA -90.000 20.0 6 +FEC const_14 CAA C3A C4A CHB 0.000 0.0 1 +FEC const_15 CMA C2A C3A CAA 0.000 0.0 1 +FEC sp2_sp3_12 C3A C2A CMA HMA1 150.000 20.0 6 +FEC const_16 CHA C1A C2A CMA 0.000 0.0 1 +FEC const_17 CHA C1A NA C4A 180.000 0.0 1 +FEC sp2_sp2_7 C2A C1A CHA C4D 180.000 5.0 2 +FEC sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 2 +FEC const_18 CHA C4D ND C1D 180.000 0.0 1 +FEC const_19 CAD C3D C4D CHA 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +FEC plan-13 FE 0.060 +FEC plan-13 ND 0.060 +FEC plan-13 C4D 0.060 +FEC plan-13 C1D 0.060 +FEC plan-14 FE 0.060 +FEC plan-14 NB 0.060 +FEC plan-14 C4B 0.060 +FEC plan-14 C1B 0.060 +FEC plan-15 FE 0.060 +FEC plan-15 NA 0.060 +FEC plan-15 C1A 0.060 +FEC plan-15 C4A 0.060 +FEC plan-16 FE 0.060 +FEC plan-16 NC 0.060 +FEC plan-16 C4C 0.060 +FEC plan-16 C1C 0.060 FEC plan-1 C1D 0.020 FEC plan-1 C2D 0.020 FEC plan-1 C3D 0.020 @@ -725,14 +728,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FEC acedrg 287 "dictionary generator" -FEC acedrg_database 12 "data source" -FEC rdkit 2019.09.1 "Chemoinformatics tool" -FEC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FEC servalcat 0.4.62 'optimization tool' +FEC acedrg 311 'dictionary generator' +FEC 'acedrg_database' 12 'data source' +FEC rdkit 2019.09.1 'Chemoinformatics tool' +FEC servalcat 0.4.93 'optimization tool' +FEC metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEL.cif b/f/FEL.cif index e1f6a10503..1046fc618e 100644 --- a/f/FEL.cif +++ b/f/FEL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FEL FEL "HYDRATED FE" NON-POLYMER 9 3 . data_comp_FEL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEL FE FE FE FE 0.00 -2.637 43.398 19.388 -FEL O1 O1 O OH2 0 -1.772 41.911 19.807 -FEL O2 O2 O OH2 0 -1.257 44.425 19.807 -FEL O3 O3 O OH2 0 -1.828 42.283 17.938 -FEL HO11 HO11 H H 0 -2.323 41.349 20.160 -FEL HO12 HO12 H H 0 -1.157 42.069 20.392 -FEL HO21 HO21 H H 0 -1.488 45.255 19.749 -FEL HO22 HO22 H H 0 -0.618 44.295 19.243 -FEL HO31 HO31 H H 0 -2.436 42.074 17.363 -FEL HO32 HO32 H H 0 -1.225 42.741 17.523 +FEL FE FE FE FE 0.00 -2.816 43.640 19.222 +FEL O1 O1 O OH2 0 -2.866 41.613 19.320 +FEL O2 O2 O OH2 0 -0.902 43.623 19.737 +FEL O3 O3 O OH2 0 -2.480 43.540 17.272 +FEL HO11 HO11 H H 0 -3.581 41.362 19.732 +FEL HO12 HO12 H H 0 -2.191 41.330 19.778 +FEL HO21 HO21 H H 0 -0.807 43.183 20.474 +FEL HO22 HO22 H H 0 -0.444 43.214 19.131 +FEL HO31 HO31 H H 0 -3.124 43.110 16.891 +FEL HO32 HO32 H H 0 -1.753 43.098 17.126 loop_ _chem_comp_tree.comp_id @@ -73,9 +72,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEL FE O1 SING n 1.77 0.01 1.77 0.01 -FEL FE O2 SING n 1.77 0.01 1.77 0.01 -FEL FE O3 SING n 2.0 0.01 2.0 0.01 +FEL FE O1 SINGLE n 2.03 0.08 2.03 0.08 +FEL FE O2 SINGLE n 1.98 0.09 1.98 0.09 +FEL FE O3 SINGLE n 1.98 0.09 1.98 0.09 FEL O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 FEL O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 FEL O2 HO21 SINGLE n 0.972 0.0180 0.863 0.0200 @@ -99,21 +98,17 @@ FEL FE O3 HO32 109.47 5.0 FEL HO11 O1 HO12 107.391 3.00 FEL HO21 O2 HO22 107.391 3.00 FEL HO31 O3 HO32 107.391 3.00 -FEL O2 FE O1 90.0 5.0 +FEL O2 FE O3 94.81 7.91 +FEL O2 FE O1 90.02 8.79 +FEL O3 FE O1 90.02 8.79 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FEL acedrg 289 "dictionary generator" -FEL acedrg_database 12 "data source" -FEL rdkit 2019.09.1 "Chemoinformatics tool" -FEL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FEL servalcat 0.4.62 'optimization tool' +FEL acedrg 311 'dictionary generator' +FEL 'acedrg_database' 12 'data source' +FEL rdkit 2019.09.1 'Chemoinformatics tool' +FEL servalcat 0.4.93 'optimization tool' +FEL metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEM.cif b/f/FEM.cif index 4b022b365f..e373332e38 100644 --- a/f/FEM.cif +++ b/f/FEM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FEM FEM N-(2-FERROCENYLETHYL)MALEIMIDE NON-POLYMER 36 19 . data_comp_FEM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEM FE FE FE FE 2.00 39.193 17.545 97.255 -FEM C1 C1 C CR5 0 37.243 18.063 97.518 -FEM C2 C2 C CR15 0 37.448 17.602 96.211 -FEM C3 C3 C CR15 -1 37.933 16.271 96.281 -FEM C4 C4 C CR15 0 38.023 15.920 97.645 -FEM C5 C5 C CR15 0 37.593 17.038 98.405 -FEM C6 C6 C CR15 0 41.114 17.056 97.731 -FEM C7 C7 C CR15 0 40.686 18.163 98.498 -FEM C8 C8 C CR15 0 40.330 19.200 97.608 -FEM C9 C9 C CR15 0 40.538 18.735 96.290 -FEM C10 C10 C CR15 -1 41.023 17.410 96.367 -FEM C11 C11 C CH2 0 36.736 19.421 97.898 -FEM C12 C12 C CH2 0 35.221 19.508 97.939 -FEM N13 N13 N NR5 0 34.754 20.896 97.932 -FEM C14 C14 C CR5 0 34.460 21.612 96.784 -FEM C15 C15 C CH2 0 33.594 22.772 97.177 -FEM C16 C16 C CH2 0 33.638 22.796 98.691 -FEM C17 C17 C CR5 0 34.524 21.647 99.071 -FEM O18 O18 O O 0 34.862 21.332 95.649 -FEM O19 O19 O O 0 34.988 21.402 100.190 -FEM H2 H2 H H 0 37.288 18.099 95.426 -FEM H3 H3 H H 0 38.154 15.721 95.550 -FEM H4 H4 H H 0 38.316 15.094 97.988 -FEM H5 H5 H H 0 37.548 17.092 99.346 -FEM H6 H6 H H 0 41.408 16.229 98.070 -FEM H7 H7 H H 0 40.645 18.202 99.438 -FEM H8 H8 H H 0 40.011 20.051 97.850 -FEM H9 H9 H H 0 40.382 19.222 95.501 -FEM H10 H10 H H 0 41.246 16.860 95.637 -FEM H111 H111 H H 0 37.075 20.078 97.256 -FEM H112 H112 H H 0 37.091 19.657 98.780 -FEM H121 H121 H H 0 34.892 19.064 98.750 -FEM H122 H122 H H 0 34.847 19.040 97.163 -FEM H151 H151 H H 0 32.684 22.644 96.858 -FEM H152 H152 H H 0 33.943 23.601 96.807 -FEM H161 H161 H H 0 32.747 22.680 99.065 -FEM H162 H162 H H 0 34.007 23.636 99.014 +FEM FE FE FE FE 2.00 39.161 17.561 97.281 +FEM C1 C1 C CR5 0 37.192 18.033 97.482 +FEM C2 C2 C CR15 0 37.435 17.514 96.206 +FEM C3 C3 C CR15 -1 37.958 16.202 96.351 +FEM C4 C4 C CR15 0 38.032 15.924 97.732 +FEM C5 C5 C CR15 0 37.555 17.066 98.427 +FEM C6 C6 C CR15 0 41.087 17.155 97.814 +FEM C7 C7 C CR15 0 40.612 18.285 98.516 +FEM C8 C8 C CR15 0 40.243 19.265 97.569 +FEM C9 C9 C CR15 0 40.489 18.741 96.280 +FEM C10 C10 C CR15 -1 41.011 17.437 96.432 +FEM C11 C11 C CH2 0 36.637 19.392 97.785 +FEM C12 C12 C CH2 0 35.123 19.448 97.709 +FEM N13 N13 N NR5 0 34.617 20.817 97.850 +FEM C14 C14 C CR5 0 34.406 21.675 96.782 +FEM C15 C15 C CH2 0 33.860 22.969 97.310 +FEM C16 C16 C CH2 0 33.813 22.797 98.813 +FEM C17 C17 C CR5 0 34.305 21.403 99.067 +FEM O18 O18 O O 0 34.630 21.408 95.596 +FEM O19 O19 O O 0 34.418 20.858 100.171 +FEM H2 H2 H H 0 37.275 17.966 95.394 +FEM H3 H3 H H 0 38.209 15.623 95.653 +FEM H4 H4 H H 0 38.343 15.126 98.122 +FEM H5 H5 H H 0 37.489 17.166 99.362 +FEM H6 H6 H H 0 41.399 16.355 98.199 +FEM H7 H7 H H 0 40.553 18.370 99.452 +FEM H8 H8 H H 0 39.894 20.118 97.762 +FEM H9 H9 H H 0 40.333 19.183 95.464 +FEM H10 H10 H H 0 41.263 16.858 95.734 +FEM H111 H111 H H 0 37.012 20.037 97.150 +FEM H112 H112 H H 0 36.922 19.659 98.684 +FEM H121 H121 H H 0 34.742 18.890 98.420 +FEM H122 H122 H H 0 34.828 19.082 96.849 +FEM H151 H151 H H 0 32.971 23.136 96.953 +FEM H152 H152 H H 0 34.440 23.710 97.065 +FEM H161 H161 H H 0 32.905 22.904 99.145 +FEM H162 H162 H H 0 34.386 23.447 99.254 loop_ _chem_comp_tree.comp_id @@ -165,16 +164,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEM FE C1 SING n 2.04 0.02 2.04 0.02 -FEM FE C2 SING n 2.04 0.02 2.04 0.02 -FEM FE C3 SING n 2.04 0.02 2.04 0.02 -FEM FE C4 SING n 2.04 0.02 2.04 0.02 -FEM FE C5 SING n 2.04 0.02 2.04 0.02 -FEM FE C6 SING n 2.04 0.02 2.04 0.02 -FEM FE C7 SING n 2.04 0.02 2.04 0.02 -FEM FE C8 SING n 2.04 0.02 2.04 0.02 -FEM FE C9 SING n 2.04 0.02 2.04 0.02 -FEM FE C10 SING n 2.04 0.02 2.04 0.02 +FEM FE C1 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C2 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C3 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C4 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C5 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C6 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C7 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C8 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C9 SINGLE n 2.04 0.02 2.04 0.02 +FEM FE C10 SINGLE n 2.04 0.02 2.04 0.02 FEM C1 C2 DOUBLE y 1.383 0.0200 1.383 0.0200 FEM C1 C5 SINGLE y 1.383 0.0200 1.383 0.0200 FEM C1 C11 SINGLE n 1.499 0.0100 1.499 0.0100 @@ -283,51 +282,51 @@ FEM H161 C16 H162 108.814 1.50 FEM N13 C17 C16 108.611 1.50 FEM N13 C17 O19 124.210 1.50 FEM C16 C17 O19 127.179 2.53 -FEM C1 FE C2 40.578 0.719 -FEM C1 FE C3 68.254 0.828 -FEM C1 FE C4 68.254 0.828 -FEM C1 FE C5 40.578 0.719 -FEM C1 FE C6 158.839 7.736 -FEM C1 FE C7 123.343 5.868 -FEM C1 FE C8 108.296 2.628 -FEM C1 FE C9 123.343 5.868 -FEM C1 FE C10 158.839 7.736 -FEM C2 FE C3 40.578 0.719 -FEM C2 FE C4 68.254 0.828 -FEM C2 FE C5 68.254 0.828 -FEM C2 FE C6 158.839 7.736 -FEM C2 FE C7 158.839 7.736 -FEM C2 FE C8 123.343 5.868 -FEM C2 FE C9 108.296 2.628 -FEM C2 FE C10 123.343 5.868 -FEM C3 FE C4 40.578 0.719 -FEM C3 FE C5 68.254 0.828 -FEM C3 FE C6 123.343 5.868 -FEM C3 FE C7 158.839 7.736 -FEM C3 FE C8 158.839 7.736 -FEM C3 FE C9 123.343 5.868 -FEM C3 FE C10 108.296 2.628 -FEM C4 FE C5 40.578 0.719 -FEM C4 FE C6 108.296 2.628 -FEM C4 FE C7 123.343 5.868 -FEM C4 FE C8 158.839 7.736 -FEM C4 FE C9 158.839 7.736 -FEM C4 FE C10 123.343 5.868 -FEM C5 FE C6 123.343 5.868 -FEM C5 FE C7 108.296 2.628 -FEM C5 FE C8 123.343 5.868 -FEM C5 FE C9 158.839 7.736 -FEM C5 FE C10 158.839 7.736 -FEM C6 FE C7 40.578 0.719 -FEM C6 FE C8 68.254 0.828 -FEM C6 FE C9 68.254 0.828 -FEM C6 FE C10 40.578 0.719 -FEM C7 FE C8 40.578 0.719 -FEM C7 FE C9 68.254 0.828 -FEM C7 FE C10 68.254 0.828 -FEM C8 FE C9 40.578 0.719 -FEM C8 FE C10 68.254 0.828 -FEM C9 FE C10 40.578 0.719 +FEM C1 FE C2 40.58 0.82 +FEM C1 FE C3 68.26 0.9 +FEM C1 FE C4 68.26 0.9 +FEM C1 FE C5 40.58 0.82 +FEM C1 FE C6 158.84 7.31 +FEM C1 FE C7 123.3 5.57 +FEM C1 FE C8 108.23 2.54 +FEM C1 FE C9 123.3 5.57 +FEM C1 FE C10 158.84 7.31 +FEM C2 FE C3 40.58 0.82 +FEM C2 FE C4 68.26 0.9 +FEM C2 FE C5 68.26 0.9 +FEM C2 FE C6 158.84 7.31 +FEM C2 FE C7 158.83 7.27 +FEM C2 FE C8 123.3 5.57 +FEM C2 FE C9 108.23 2.54 +FEM C2 FE C10 123.3 5.57 +FEM C3 FE C4 40.58 0.82 +FEM C3 FE C5 68.26 0.9 +FEM C3 FE C6 123.3 5.57 +FEM C3 FE C7 158.84 7.31 +FEM C3 FE C8 158.84 7.31 +FEM C3 FE C9 123.3 5.57 +FEM C3 FE C10 108.23 2.54 +FEM C4 FE C5 40.58 0.82 +FEM C4 FE C6 108.23 2.54 +FEM C4 FE C7 123.3 5.57 +FEM C4 FE C8 158.84 7.31 +FEM C4 FE C9 158.84 7.31 +FEM C4 FE C10 123.3 5.57 +FEM C5 FE C6 123.3 5.57 +FEM C5 FE C7 108.23 2.54 +FEM C5 FE C8 123.3 5.57 +FEM C5 FE C9 158.84 7.31 +FEM C5 FE C10 158.84 7.31 +FEM C6 FE C7 40.58 0.82 +FEM C6 FE C8 68.26 0.9 +FEM C6 FE C9 68.26 0.9 +FEM C6 FE C10 40.58 0.82 +FEM C7 FE C8 40.58 0.82 +FEM C7 FE C9 68.26 0.9 +FEM C7 FE C10 68.26 0.9 +FEM C8 FE C9 40.58 0.82 +FEM C8 FE C10 68.26 0.9 +FEM C9 FE C10 40.58 0.82 loop_ _chem_comp_tor.comp_id @@ -339,36 +338,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FEM const_21 C5 C1 C2 C3 0.000 0.0 1 -FEM const_24 C11 C1 C2 H2 0.000 0.0 1 -FEM sp2_sp3_14 C2 C1 C11 C12 -90.000 20.0 6 -FEM const_37 C2 C1 C5 C4 0.000 0.0 1 -FEM const_40 C11 C1 C5 H5 0.000 0.0 1 -FEM sp3_sp3_10 C1 C11 C12 N13 180.000 10.0 3 -FEM sp2_sp3_20 C14 N13 C12 C11 -90.000 20.0 6 -FEM sp2_sp2_17 C15 C14 N13 C17 0.000 5.0 1 -FEM sp2_sp2_20 O18 C14 N13 C12 0.000 5.0 1 -FEM sp2_sp2_45 C16 C17 N13 C14 0.000 5.0 1 -FEM sp2_sp2_48 O19 C17 N13 C12 0.000 5.0 1 -FEM sp2_sp3_4 O18 C14 C15 C16 180.000 20.0 6 -FEM sp3_sp3_1 C14 C15 C16 C17 60.000 10.0 3 -FEM sp2_sp3_10 O19 C17 C16 C15 180.000 20.0 6 -FEM const_25 C1 C2 C3 C4 0.000 0.0 1 -FEM const_28 H2 C2 C3 H3 0.000 0.0 1 -FEM const_29 C2 C3 C4 C5 0.000 0.0 1 -FEM const_32 H3 C3 C4 H4 0.000 0.0 1 -FEM const_33 C3 C4 C5 C1 0.000 0.0 1 -FEM const_36 H4 C4 C5 H5 0.000 0.0 1 -FEM const_sp2_sp2_1 C10 C6 C7 C8 0.000 0.0 1 -FEM const_sp2_sp2_4 H6 C6 C7 H7 0.000 0.0 1 -FEM const_41 C9 C10 C6 C7 0.000 0.0 1 -FEM const_44 H10 C10 C6 H6 0.000 0.0 1 -FEM const_sp2_sp2_5 C6 C7 C8 C9 0.000 0.0 1 -FEM const_sp2_sp2_8 H7 C7 C8 H8 0.000 0.0 1 -FEM const_sp2_sp2_9 C7 C8 C9 C10 0.000 0.0 1 -FEM const_12 H8 C8 C9 H9 0.000 0.0 1 -FEM const_13 C6 C10 C9 C8 0.000 0.0 1 -FEM const_16 H10 C10 C9 H9 0.000 0.0 1 +FEM const_0 C11 C1 C2 C3 180.000 0.0 1 +FEM sp2_sp3_1 C2 C1 C11 C12 -90.000 20.0 6 +FEM const_1 C11 C1 C5 C4 180.000 0.0 1 +FEM sp3_sp3_1 C1 C11 C12 N13 180.000 10.0 3 +FEM sp2_sp3_2 C14 N13 C12 C11 -90.000 20.0 6 +FEM sp2_sp2_1 O18 C14 N13 C12 0.000 5.0 1 +FEM sp2_sp2_2 O19 C17 N13 C12 0.000 5.0 1 +FEM sp2_sp3_3 O18 C14 C15 C16 180.000 20.0 6 +FEM sp3_sp3_2 C14 C15 C16 C17 60.000 10.0 3 +FEM sp2_sp3_4 O19 C17 C16 C15 180.000 20.0 6 +FEM const_2 C1 C2 C3 C4 0.000 0.0 1 +FEM const_3 C2 C3 C4 C5 0.000 0.0 1 +FEM const_4 C3 C4 C5 C1 0.000 0.0 1 +FEM const_5 C10 C6 C7 C8 0.000 0.0 1 +FEM const_6 C9 C10 C6 C7 0.000 0.0 1 +FEM const_7 C6 C7 C8 C9 0.000 0.0 1 +FEM const_8 C7 C8 C9 C10 0.000 0.0 1 +FEM const_9 C6 C10 C9 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -434,14 +421,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FEM acedrg 290 "dictionary generator" -FEM acedrg_database 12 "data source" -FEM rdkit 2019.09.1 "Chemoinformatics tool" -FEM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FEM servalcat 0.4.62 'optimization tool' +FEM acedrg 311 'dictionary generator' +FEM 'acedrg_database' 12 'data source' +FEM rdkit 2019.09.1 'Chemoinformatics tool' +FEM servalcat 0.4.93 'optimization tool' +FEM metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FEO.cif b/f/FEO.cif index ef3e6f18c6..0464f59ff6 100644 --- a/f/FEO.cif +++ b/f/FEO.cif @@ -13,15 +13,16 @@ data_comp_FEO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FEO FE1 FE FE 0.00 30.487 26.790 31.190 -FEO FE2 FE FE 0.00 30.180 26.839 34.270 -FEO O O O -2.00 29.266 27.475 32.561 +FEO FE1 FE1 FE FE 0.00 30.499 26.773 31.179 +FEO FE2 FE2 FE FE 0.00 30.236 27.044 34.254 +FEO O O O O -2.00 29.264 27.441 32.575 loop_ _chem_comp_bond.comp_id @@ -32,16 +33,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FEO FE1 O SING 1.96 0.06 1.96 0.06 -FEO FE2 O SING 2.04 0.08 2.04 0.08 +FEO FE1 O SING 1.98 0.2 1.98 0.2 +FEO FE2 O SING 1.98 0.2 1.98 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FEO acedrg 302 'dictionary generator' +FEO acedrg 311 'dictionary generator' FEO 'acedrg_database' 12 'data source' FEO rdkit 2019.09.1 'Chemoinformatics tool' -FEO servalcat 0.4.92 'optimization tool' -FEO metalCoord 0.1.51 'metal coordination analysis' +FEO metalCoord 0.1.63 'metal coordination analysis' +FEO servalcat 0.4.93 'optimization tool' diff --git a/f/FES.cif b/f/FES.cif index ba4fa553da..d76ef6eeb1 100644 --- a/f/FES.cif +++ b/f/FES.cif @@ -13,16 +13,17 @@ data_comp_FES loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FES FE1 FE FE 0.00 16.267 5.329 27.407 -FES FE2 FE FE 0.00 16.366 2.710 27.487 -FES S1 S S -2.00 17.477 4.107 28.889 -FES S2 S S -2.00 15.260 3.932 25.913 +FES FE1 FE1 FE FE 0.00 16.267 5.329 27.407 +FES FE2 FE2 FE FE 0.00 16.366 2.710 27.487 +FES S1 S1 S S -2.00 17.477 4.107 28.889 +FES S2 S2 S S -2.00 15.260 3.932 25.913 loop_ _chem_comp_bond.comp_id @@ -43,11 +44,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FES acedrg 302 'dictionary generator' +FES acedrg 311 'dictionary generator' FES 'acedrg_database' 12 'data source' FES rdkit 2019.09.1 'Chemoinformatics tool' -FES servalcat 0.4.92 'optimization tool' -FES metalCoord 0.1.51 'metal coordination analysis' +FES metalCoord 0.1.63 'metal coordination analysis' +FES servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -56,5 +57,5 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FES S2 FE1 S1 109.495 7.609 -FES S2 FE2 S1 109.495 7.609 +FES S2 FE1 S1 109.5 7.61 +FES S2 FE2 S1 109.5 7.61 diff --git a/f/FFE.cif b/f/FFE.cif index 08d9f4176f..089e54f58e 100644 --- a/f/FFE.cif +++ b/f/FFE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FFE FFE "[bis(oxidanyl)-[tetrakis(oxidanyl)ferriooxy]ferrio]oxy-pentakis(oxidanyl)iron" NON-POLYMER 24 13 . data_comp_FFE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,33 +20,33 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FFE FE1 FE1 FE FE 6.00 26.121 36.824 41.552 -FFE FE2 FE2 FE FE 6.00 28.943 35.982 42.811 -FFE FE3 FE3 FE FE 7.00 32.403 36.179 43.225 -FFE O01 O01 O O -1 25.634 38.772 42.051 -FFE O03 O03 O O -1 25.731 34.869 40.994 -FFE O05 O05 O O -1 25.550 36.290 43.469 -FFE O06 O06 O O -1 25.804 37.351 39.576 -FFE O07 O07 O O -2 27.957 36.839 41.678 -FFE O09 O09 O O -1 28.454 34.323 42.862 -FFE O10 O10 O O -1 28.762 36.685 44.382 -FFE O11 O11 O O -2 30.599 36.081 42.323 -FFE O13 O13 O O -1 32.947 37.426 41.732 -FFE O14 O14 O O -1 31.903 34.222 43.286 -FFE O15 O15 O O -1 33.012 35.958 45.139 -FFE O16 O16 O O -1 31.705 37.818 44.177 -FFE O17 O17 O O -1 34.253 35.565 42.693 -FFE H1 H1 H H 0 24.782 38.892 41.948 -FFE H2 H2 H H 0 24.883 34.711 41.069 -FFE H3 H3 H H 0 24.703 36.439 43.570 -FFE H4 H4 H H 0 24.959 37.298 39.395 -FFE H5 H5 H H 0 27.594 34.278 42.947 -FFE H6 H6 H H 0 27.974 37.037 44.452 -FFE H7 H7 H H 0 32.239 37.740 41.346 -FFE H8 H8 H H 0 31.163 34.127 43.724 -FFE H9 H9 H H 0 32.322 35.942 45.661 -FFE H10 H10 H H 0 30.998 38.108 43.771 -FFE H11 H11 H H 0 34.189 34.930 42.108 +FFE FE1 FE1 FE FE 6.00 26.008 36.803 41.139 +FFE FE2 FE2 FE FE 6.00 28.994 36.749 42.592 +FFE FE3 FE3 FE FE 7.00 32.212 36.206 43.142 +FFE O01 O01 O O -1 24.938 38.499 41.377 +FFE O03 O03 O O -1 25.569 34.836 41.270 +FFE O05 O05 O O -1 25.713 36.486 43.112 +FFE O06 O06 O O -1 24.769 36.851 39.544 +FFE O07 O07 O O -2 27.634 37.884 41.656 +FFE O09 O09 O O -1 28.451 35.384 43.813 +FFE O10 O10 O O -1 28.871 38.168 44.128 +FFE O11 O11 O O -2 30.788 37.236 42.143 +FFE O13 O13 O O -1 33.443 37.742 42.689 +FFE O14 O14 O O -1 31.337 34.803 41.982 +FFE O15 O15 O O -1 32.184 34.840 44.630 +FFE O16 O16 O O -1 31.701 37.286 44.772 +FFE O17 O17 O O -1 33.961 35.360 42.589 +FFE H1 H1 H H 0 24.126 38.299 41.603 +FFE H2 H2 H H 0 24.755 34.704 41.007 +FFE H3 H3 H H 0 24.915 36.176 43.238 +FFE H4 H4 H H 0 23.955 36.716 39.807 +FFE H5 H5 H H 0 27.948 34.812 43.400 +FFE H6 H6 H H 0 28.071 38.164 44.461 +FFE H7 H7 H H 0 32.986 38.378 42.319 +FFE H8 H8 H H 0 30.521 34.674 42.239 +FFE H9 H9 H H 0 31.369 34.582 44.771 +FFE H10 H10 H H 0 31.029 36.921 45.177 +FFE H11 H11 H H 0 33.809 34.576 42.255 loop_ _chem_comp_acedrg.comp_id @@ -88,21 +87,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FFE O06 FE1 SING n 2.07 0.15 2.07 0.15 -FFE O03 FE1 SING n 2.07 0.15 2.07 0.15 -FFE FE1 O07 SING n 1.84 0.04 1.84 0.04 -FFE FE1 O01 SING n 2.07 0.15 2.07 0.15 -FFE FE1 O05 SING n 2.07 0.15 2.07 0.15 -FFE O07 FE2 SING n 1.73 0.06 1.73 0.06 -FFE O11 FE2 SING n 1.73 0.06 1.73 0.06 -FFE O11 FE3 SING n 2.02 0.02 2.02 0.02 -FFE O14 FE3 SING n 2.02 0.02 2.02 0.02 -FFE O13 FE3 SING n 2.02 0.02 2.02 0.02 -FFE FE2 O09 SING n 1.73 0.06 1.73 0.06 -FFE FE2 O10 SING n 1.73 0.06 1.73 0.06 -FFE O17 FE3 SING n 2.02 0.02 2.02 0.02 -FFE FE3 O16 SING n 2.02 0.02 2.02 0.02 -FFE FE3 O15 SING n 2.02 0.02 2.02 0.02 +FFE O06 FE1 SINGLE n 2.02 0.02 2.02 0.02 +FFE O03 FE1 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE1 O07 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE1 O01 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE1 O05 SINGLE n 2.02 0.02 2.02 0.02 +FFE O07 FE2 SINGLE n 1.99 0.08 1.99 0.08 +FFE O11 FE2 SINGLE n 1.91 0.02 1.91 0.02 +FFE O11 FE3 SINGLE n 2.02 0.02 2.02 0.02 +FFE O14 FE3 SINGLE n 2.02 0.02 2.02 0.02 +FFE O13 FE3 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE2 O09 SINGLE n 1.91 0.02 1.91 0.02 +FFE FE2 O10 SINGLE n 2.08 0.19 2.08 0.19 +FFE O17 FE3 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE3 O16 SINGLE n 2.02 0.02 2.02 0.02 +FFE FE3 O15 SINGLE n 2.02 0.02 2.02 0.02 FFE O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 FFE O03 H2 SINGLE n 0.972 0.0180 0.866 0.0200 FFE O05 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -122,62 +121,58 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FFE FE1 O06 H4 109.47 5.0 -FFE FE1 O03 H2 109.47 5.0 -FFE FE1 O01 H1 109.47 5.0 -FFE FE1 O05 H3 109.47 5.0 -FFE FE2 O09 H5 109.47 5.0 -FFE FE2 O10 H6 109.47 5.0 -FFE FE3 O14 H8 109.47 5.0 -FFE FE3 O13 H7 109.47 5.0 -FFE FE3 O17 H11 109.47 5.0 -FFE FE3 O16 H10 109.47 5.0 -FFE FE3 O15 H9 109.47 5.0 -FFE O03 FE1 O01 153.671 13.347 -FFE O03 FE1 O06 86.836 6.194 -FFE O03 FE1 O07 100.215 12.239 -FFE O03 FE1 O05 86.836 6.194 -FFE O01 FE1 O06 86.836 6.194 -FFE O01 FE1 O07 100.215 12.239 -FFE O01 FE1 O05 86.836 6.194 -FFE O06 FE1 O07 100.215 12.239 -FFE O06 FE1 O05 153.671 13.347 -FFE O07 FE1 O05 100.215 12.239 -FFE O07 FE2 O11 109.239 6.039 -FFE O07 FE2 O09 109.239 6.039 -FFE O07 FE2 O10 109.239 6.039 -FFE O11 FE2 O09 109.239 6.039 -FFE O11 FE2 O10 109.239 6.039 -FFE O09 FE2 O10 109.239 6.039 -FFE O14 FE3 O11 75.703 4.373 -FFE O14 FE3 O13 133.236 9.201 -FFE O14 FE3 O15 86.833 4.112 -FFE O14 FE3 O17 86.833 4.112 -FFE O14 FE3 O16 133.236 9.201 -FFE O11 FE3 O13 86.833 4.112 -FFE O11 FE3 O15 133.236 9.201 -FFE O11 FE3 O17 133.236 9.201 -FFE O11 FE3 O16 86.833 4.112 -FFE O13 FE3 O15 133.236 9.201 -FFE O13 FE3 O17 75.703 4.373 -FFE O13 FE3 O16 86.833 4.112 -FFE O15 FE3 O17 86.833 4.112 -FFE O15 FE3 O16 75.703 4.373 -FFE O17 FE3 O16 133.236 9.201 +FFE FE1 O06 H4 109.47 5.0 +FFE FE1 O03 H2 109.47 5.0 +FFE FE1 O07 FE2 109.47 5.0 +FFE FE1 O01 H1 109.47 5.0 +FFE FE1 O05 H3 109.47 5.0 +FFE FE2 O11 FE3 109.47 5.0 +FFE FE2 O09 H5 109.47 5.0 +FFE FE2 O10 H6 109.47 5.0 +FFE FE3 O14 H8 109.47 5.0 +FFE FE3 O13 H7 109.47 5.0 +FFE FE3 O17 H11 109.47 5.0 +FFE FE3 O16 H10 109.47 5.0 +FFE FE3 O15 H9 109.47 5.0 +FFE O03 FE1 O01 133.24 9.2 +FFE O03 FE1 O06 86.83 4.11 +FFE O03 FE1 O07 133.24 9.2 +FFE O03 FE1 O05 75.7 4.37 +FFE O01 FE1 O06 75.7 4.37 +FFE O01 FE1 O07 86.83 4.11 +FFE O01 FE1 O05 86.83 4.11 +FFE O06 FE1 O07 133.24 9.2 +FFE O06 FE1 O05 133.24 9.2 +FFE O07 FE1 O05 86.83 4.11 +FFE O07 FE2 O11 119.02 12.09 +FFE O07 FE2 O09 119.02 12.09 +FFE O07 FE2 O10 89.95 7.81 +FFE O11 FE2 O09 119.02 12.09 +FFE O11 FE2 O10 89.95 7.81 +FFE O09 FE2 O10 89.95 7.81 +FFE O14 FE3 O11 75.7 4.37 +FFE O14 FE3 O13 133.24 9.2 +FFE O14 FE3 O15 86.83 4.11 +FFE O14 FE3 O17 86.83 4.11 +FFE O14 FE3 O16 133.24 9.2 +FFE O11 FE3 O13 86.83 4.11 +FFE O11 FE3 O15 133.24 9.2 +FFE O11 FE3 O17 133.24 9.2 +FFE O11 FE3 O16 86.83 4.11 +FFE O13 FE3 O15 133.24 9.2 +FFE O13 FE3 O17 75.7 4.37 +FFE O13 FE3 O16 86.83 4.11 +FFE O15 FE3 O17 86.83 4.11 +FFE O15 FE3 O16 75.7 4.37 +FFE O17 FE3 O16 133.24 9.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FFE acedrg 290 "dictionary generator" -FFE acedrg_database 12 "data source" -FFE rdkit 2019.09.1 "Chemoinformatics tool" -FFE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FFE servalcat 0.4.62 'optimization tool' +FFE acedrg 311 'dictionary generator' +FFE 'acedrg_database' 12 'data source' +FFE rdkit 2019.09.1 'Chemoinformatics tool' +FFE servalcat 0.4.93 'optimization tool' +FFE metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FLL.cif b/f/FLL.cif index 32844fbf32..34ee394bcb 100644 --- a/f/FLL.cif +++ b/f/FLL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FLL FLL "OCTAHEDRAL RU-PYRIDOCARBAZOLE" NON-POLYMER 59 41 . data_comp_FLL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,66 +20,142 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FLL RU20 RU20 RU RU 5.00 3.519 3.093 -0.791 -FLL F2 F2 F F 0 5.109 6.765 3.372 -FLL C38 C38 C CR6 0 5.391 5.683 2.621 -FLL C39 C39 C CR16 0 4.789 5.547 1.367 -FLL N23 N23 N NRD6 -1 5.012 4.507 0.583 -FLL N21 N21 N NRD5 0 5.593 2.188 -1.143 -FLL N16 N16 N NRD6 0 2.919 5.602 -1.347 -FLL C11 C11 C CR16 0 3.333 6.511 -2.245 -FLL C12 C12 C CR16 0 2.543 7.541 -2.709 -FLL C10 C10 C CR16 0 1.267 7.662 -2.219 -FLL C9 C9 C CR16 0 0.819 6.752 -1.284 -FLL C8 C8 C CR6 0 1.664 5.738 -0.864 -FLL C7 C7 C CH2 0 1.219 4.727 0.162 -FLL C13 C13 C C -2 3.533 1.364 -0.024 -FLL O14 O14 O O 0 3.652 0.055 0.519 -FLL N15 N15 N N -1 1.483 3.357 -0.257 -FLL C18 C18 C CR6 0 0.591 2.290 -0.128 -FLL C19 C19 C CR16 0 -0.239 1.916 -1.191 -FLL C3 C3 C CR16 0 -1.094 0.837 -1.060 -FLL C4 C4 C CR16 0 -1.138 0.118 0.113 -FLL C6 C6 C CR16 0 -0.321 0.469 1.164 -FLL C5 C5 C CR16 0 0.536 1.548 1.056 -FLL CL17 CL17 CL CL -1 2.713 2.079 -2.839 -FLL C37 C37 C CR16 0 6.247 4.726 3.058 -FLL C36 C36 C CR66 0 6.520 3.607 2.250 -FLL C40 C40 C CR66 0 5.876 3.535 0.995 -FLL C35 C35 C CR56 0 7.413 2.546 2.650 -FLL C34 C34 C CR5 0 8.226 2.322 3.891 -FLL N22 N22 N NR15 0 8.895 1.124 3.728 -FLL O42 O42 O O 0 8.313 3.024 4.879 -FLL C32 C32 C CR56 0 7.651 1.437 1.799 -FLL C33 C33 C CR5 0 8.610 0.535 2.511 -FLL O41 O41 O O 0 9.073 -0.520 2.129 -FLL C31 C31 C CR56 0 6.987 1.391 0.506 -FLL C24 C24 C CR56 0 6.112 2.433 0.126 -FLL C30 C30 C CR56 0 6.946 0.416 -0.610 -FLL C25 C25 C CR56 0 6.058 0.946 -1.576 -FLL C29 C29 C CR16 0 7.508 -0.837 -0.796 -FLL C28 C28 C CR6 0 7.226 -1.536 -1.962 -FLL O1 O1 O OH1 0 7.836 -2.753 -2.099 -FLL C27 C27 C CR16 0 6.367 -0.999 -2.922 -FLL C26 C26 C CR16 0 5.771 0.242 -2.741 -FLL H39 H39 H H 0 4.194 6.216 1.069 -FLL H11 H11 H H 0 4.208 6.429 -2.586 -FLL H12 H12 H H 0 2.873 8.150 -3.349 -FLL H10 H10 H H 0 0.703 8.359 -2.516 -FLL H9 H9 H H 0 -0.044 6.816 -0.938 -FLL H7 H7 H H 0 0.258 4.829 0.335 -FLL H7A H7A H H 0 1.696 4.900 1.001 -FLL H19 H19 H H 0 -0.211 2.400 -1.999 -FLL H3 H3 H H 0 -1.655 0.596 -1.779 -FLL H4 H4 H H 0 -1.728 -0.614 0.198 -FLL H6 H6 H H 0 -0.353 -0.021 1.969 -FLL H5 H5 H H 0 1.099 1.777 1.776 -FLL H37 H37 H H 0 6.657 4.805 3.899 -FLL HN22 HN22 H H 0 9.442 0.777 4.331 -FLL H29 H29 H H 0 8.092 -1.201 -0.147 -FLL HO1 HO1 H H 0 7.605 -3.121 -2.841 -FLL H27 H27 H H 0 6.189 -1.487 -3.708 -FLL H26 H26 H H 0 5.194 0.597 -3.393 +FLL RU20 RU20 RU RU 5.00 -1.233 -0.313 -0.621 +FLL F2 F2 F F 0 -0.262 2.518 4.244 +FLL C38 C38 C CR6 0 0.211 1.757 3.242 +FLL C39 C39 C CR16 0 -0.658 1.296 2.241 +FLL N23 N23 N NRD6 -1 -0.208 0.554 1.236 +FLL N21 N21 N NRD5 1 0.762 -1.067 -0.891 +FLL N16 N16 N NRD6 1 -0.947 1.504 -1.532 +FLL C11 C11 C CR16 0 0.148 1.820 -2.241 +FLL C12 C12 C CR16 0 0.467 3.103 -2.608 +FLL C10 C10 C CR16 0 -0.383 4.118 -2.243 +FLL C9 C9 C CR16 0 -1.522 3.815 -1.521 +FLL C8 C8 C CR6 0 -1.779 2.498 -1.189 +FLL C7 C7 C CH2 0 -3.002 2.115 -0.397 +FLL C13 C13 C C -2 -1.419 -1.947 0.295 +FLL O14 O14 O O 0 -1.540 -3.007 0.888 +FLL N15 N15 N N -1 -3.193 0.663 -0.234 +FLL C18 C18 C CR6 0 -4.152 -0.014 0.552 +FLL C19 C19 C CR16 0 -4.742 0.571 1.693 +FLL C3 C3 C CR16 0 -5.691 -0.123 2.421 +FLL C4 C4 C CR16 0 -6.116 -1.365 2.012 +FLL C6 C6 C CR16 0 -5.583 -1.934 0.879 +FLL C5 C5 C CR16 0 -4.627 -1.264 0.138 +FLL CL17 CL17 CL CL -1 -2.183 -1.242 -2.645 +FLL C37 C37 C CR16 0 1.541 1.434 3.201 +FLL C36 C36 C CR66 0 2.044 0.632 2.163 +FLL C40 C40 C CR66 0 1.125 0.209 1.185 +FLL C35 C35 C CR56 0 3.407 0.221 2.027 +FLL C34 C34 C CR5 0 4.603 0.492 2.871 +FLL N22 N22 N NR15 0 5.671 -0.156 2.271 +FLL O42 O42 O O 0 4.691 1.145 3.896 +FLL C32 C32 C CR56 0 3.819 -0.581 0.958 +FLL C33 C33 C CR5 0 5.284 -0.819 1.123 +FLL O41 O41 O O 0 6.039 -1.463 0.416 +FLL C31 C31 C CR56 0 2.883 -0.998 -0.020 +FLL C24 C24 C CR56 0 1.544 -0.588 0.127 +FLL C30 C30 C CR56 0 2.875 -1.817 -1.257 +FLL C25 C25 C CR56 0 1.545 -1.824 -1.744 +FLL C29 C29 C CR16 0 3.864 -2.511 -1.933 +FLL C28 C28 C CR6 0 3.527 -3.203 -3.090 +FLL O1 O1 O OH1 0 4.548 -3.866 -3.715 +FLL C27 C27 C CR16 0 2.215 -3.204 -3.565 +FLL C26 C26 C CR16 0 1.208 -2.517 -2.901 +FLL H39 H39 H H 0 -1.573 1.512 2.283 +FLL H11 H11 H H 0 0.732 1.125 -2.490 +FLL H12 H12 H H 0 1.250 3.283 -3.102 +FLL H10 H10 H H 0 -0.193 5.011 -2.483 +FLL H9 H9 H H 0 -2.111 4.488 -1.264 +FLL H7 H7 H H 0 -3.792 2.489 -0.843 +FLL H7A H7A H H 0 -2.935 2.530 0.489 +FLL H19 H19 H H 0 -4.450 1.413 1.996 +FLL H3 H3 H H 0 -6.058 0.266 3.197 +FLL H4 H4 H H 0 -6.773 -1.827 2.509 +FLL H6 H6 H H 0 -5.875 -2.786 0.599 +FLL H5 H5 H H 0 -4.263 -1.667 -0.631 +FLL H37 H37 H H 0 2.116 1.751 3.870 +FLL HN22 HN22 H H 0 6.495 -0.147 2.583 +FLL H29 H29 H H 0 4.755 -2.512 -1.613 +FLL HO1 HO1 H H 0 4.258 -4.267 -4.418 +FLL H27 H27 H H 0 2.008 -3.679 -4.352 +FLL H26 H26 H H 0 0.327 -2.523 -3.227 + +loop_ +_chem_comp_tree.comp_id +_chem_comp_tree.atom_id +_chem_comp_tree.atom_back +_chem_comp_tree.atom_forward +_chem_comp_tree.connect_type +FLL O41 n/a C33 START +FLL C33 O41 C32 . +FLL N22 C33 C34 . +FLL HN22 N22 . . +FLL C34 N22 O42 . +FLL O42 C34 . . +FLL C32 C33 C31 . +FLL C35 C32 C36 . +FLL C36 C35 C37 . +FLL C37 C36 C38 . +FLL H37 C37 . . +FLL C38 C37 F2 . +FLL F2 C38 . . +FLL C31 C32 C30 . +FLL C24 C31 C40 . +FLL C40 C24 N23 . +FLL N23 C40 C39 . +FLL C39 N23 H39 . +FLL H39 C39 . . +FLL C30 C31 C29 . +FLL C29 C30 C28 . +FLL H29 C29 . . +FLL C28 C29 C27 . +FLL O1 C28 HO1 . +FLL HO1 O1 . . +FLL C27 C28 C26 . +FLL H27 C27 . . +FLL C26 C27 C25 . +FLL H26 C26 . . +FLL C25 C26 N21 . +FLL N21 C25 RU20 . +FLL RU20 N21 N15 . +FLL CL17 RU20 . . +FLL C13 RU20 O14 . +FLL O14 C13 . . +FLL N15 RU20 C7 . +FLL C18 N15 C5 . +FLL C5 C18 C6 . +FLL H5 C5 . . +FLL C6 C5 C4 . +FLL H6 C6 . . +FLL C4 C6 C3 . +FLL H4 C4 . . +FLL C3 C4 C19 . +FLL H3 C3 . . +FLL C19 C3 H19 . +FLL H19 C19 . . +FLL C7 N15 C8 . +FLL H7 C7 . . +FLL H7A C7 . . +FLL C8 C7 C9 . +FLL N16 C8 . . +FLL C9 C8 C10 . +FLL H9 C9 . . +FLL C10 C9 C12 . +FLL H10 C10 . . +FLL C12 C10 C11 . +FLL H12 C12 . . +FLL C11 C12 H11 . +FLL H11 C11 . END +FLL C38 C39 . ADD +FLL N23 RU20 . ADD +FLL RU20 N16 . ADD +FLL N21 C24 . ADD +FLL N16 C11 . ADD +FLL C18 C19 . ADD +FLL C36 C40 . ADD +FLL C35 C34 . ADD +FLL C30 C25 . ADD loop_ _chem_comp_tree.comp_id @@ -162,11 +237,11 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -FLL F2 F(C[6a]C[6a]2) -FLL C38 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(F){2|C<3>} -FLL C39 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} -FLL N23 N[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} -FLL N21 N[5](C[5,6a]C[6a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +FLL F2 F(C[6]C[6]2) +FLL C38 C[6](C[6]C[6,6a]H)(C[6]N[6]H)(F){2|C<3>} +FLL C39 C[6](N[6]C[6,6a])(C[6]C[6]F)(H){1|H<1>,2|C<3>} +FLL N23 N[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]H){1|F<1>,1|N<2>,3|C<3>} +FLL N21 N[5](C[5,6a]C[5,6a]C[6,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} FLL N16 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} FLL C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} FLL C12 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} @@ -184,26 +259,26 @@ FLL C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} FLL C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} FLL C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} FLL CL17 Cl -FLL C37 C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,1|N<2>,3|C<3>} -FLL C36 C[6a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[5,6a]N[6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} -FLL C40 C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]N[5])(N[6a]C[6a]){2|H<1>,5|C<3>} -FLL C35 C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]C[5a])(C[5a]N[5a]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} -FLL C34 C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>} -FLL N22 N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>} -FLL O42 O(C[5a]C[5a,6a]N[5a]) -FLL C32 C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]2)(C[5a]N[5a]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} -FLL C33 C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>} -FLL O41 O(C[5a]C[5a,6a]N[5a]) -FLL C31 C[5,6a](C[5a,6a]C[5a,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]N[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} -FLL C24 C[5,6a](C[5,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5]C[5,6a]){6|C<3>} -FLL C30 C[5,6a](C[5,6a]C[5a,6a]C[5,6a])(C[5,6a]C[6a]N[5])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} +FLL C37 C[6](C[6,6a]C[5,6a]C[6,6a])(C[6]C[6]F)(H){1|H<1>,1|N<2>,3|C<3>} +FLL C36 C[6,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[5,6a]N[6])(C[6]C[6]H){1|F<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +FLL C40 C[6,6a](C[5,6a]C[5,6a]N[5])(C[6,6a]C[5,6a]C[6])(N[6]C[6]){2|H<1>,5|C<3>} +FLL C35 C[5,6a](C[5,6a]C[5,6a]C[5])(C[6,6a]C[6,6a]C[6])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} +FLL C34 C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} +FLL N22 N[5](C[5]C[5,6a]O)2(H){2|C<3>} +FLL O42 O(C[5]C[5,6a]N[5]) +FLL C32 C[5,6a](C[5,6a]C[6,6a]C[5])(C[5,6a]C[5,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} +FLL C33 C[5](C[5,6a]C[5,6a]2)(N[5]C[5]H)(O){1|O<1>,3|C<3>} +FLL O41 O(C[5]C[5,6a]N[5]) +FLL C31 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(C[5,6a]C[6,6a]N[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +FLL C24 C[5,6a](C[6,6a]C[6,6a]N[6])(C[5,6a]C[5,6a]2)(N[5]C[5,6a]){6|C<3>} +FLL C30 C[5,6a](C[5,6a]C[6a]N[5])(C[5,6a]C[5,6a]2)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>} FLL C25 C[5,6a](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(N[5]C[5,6a]){2|H<1>,3|C<3>} FLL C29 C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)(H){1|H<1>,1|N<2>,3|C<3>} FLL C28 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>} FLL O1 O(C[6a]C[6a]2)(H) FLL C27 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} FLL C26 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|O<2>,3|C<3>} -FLL H39 H(C[6a]C[6a]N[6a]) +FLL H39 H(C[6]C[6]N[6]) FLL H11 H(C[6a]C[6a]N[6a]) FLL H12 H(C[6a]C[6a]2) FLL H10 H(C[6a]C[6a]2) @@ -215,8 +290,8 @@ FLL H3 H(C[6a]C[6a]2) FLL H4 H(C[6a]C[6a]2) FLL H6 H(C[6a]C[6a]2) FLL H5 H(C[6a]C[6a]2) -FLL H37 H(C[6a]C[6a,6a]C[6a]) -FLL HN22 H(N[5a]C[5a]2) +FLL H37 H(C[6]C[6,6a]C[6]) +FLL HN22 H(N[5]C[5]2) FLL H29 H(C[6a]C[5,6a]C[6a]) FLL HO1 H(OC[6a]) FLL H27 H(C[6a]C[6a]2) @@ -232,19 +307,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FLL RU20 N23 SING n 2.11 0.1 2.11 0.1 -FLL RU20 N16 SING n 2.11 0.1 2.11 0.1 -FLL RU20 N21 SING n 2.11 0.1 2.11 0.1 -FLL C13 RU20 SING n 1.88 0.03 1.88 0.03 -FLL N15 RU20 SING n 2.11 0.1 2.11 0.1 -FLL CL17 RU20 SING n 2.42 0.04 2.42 0.04 -FLL F2 C38 SINGLE n 1.347 0.0112 1.347 0.0112 -FLL C38 C37 SINGLE y 1.357 0.0100 1.357 0.0100 -FLL C38 C39 DOUBLE y 1.397 0.0135 1.397 0.0135 -FLL C39 N23 SINGLE y 1.320 0.0108 1.320 0.0108 -FLL N23 C40 SINGLE y 1.364 0.0134 1.364 0.0134 +FLL RU20 N23 SINGLE n 2.11 0.1 2.11 0.1 +FLL RU20 N16 SINGLE n 2.11 0.1 2.11 0.1 +FLL RU20 N21 SINGLE n 2.11 0.1 2.11 0.1 +FLL C13 RU20 SINGLE n 1.88 0.03 1.88 0.03 +FLL N15 RU20 SINGLE n 2.11 0.1 2.11 0.1 +FLL CL17 RU20 SINGLE n 2.42 0.04 2.42 0.04 +FLL F2 C38 SINGLE n 1.344 0.0169 1.344 0.0169 +FLL C38 C37 SINGLE n 1.360 0.0151 1.360 0.0151 +FLL C38 C39 DOUBLE n 1.400 0.0114 1.400 0.0114 +FLL C39 N23 SINGLE n 1.320 0.0152 1.320 0.0152 +FLL N23 C40 SINGLE n 1.368 0.0200 1.368 0.0200 FLL N21 C25 DOUBLE n 1.379 0.0200 1.379 0.0200 -FLL N21 C24 SINGLE n 1.375 0.0200 1.375 0.0200 +FLL N21 C24 SINGLE n 1.372 0.0178 1.372 0.0178 FLL N16 C11 DOUBLE y 1.342 0.0111 1.342 0.0111 FLL C11 C12 SINGLE y 1.373 0.0197 1.373 0.0197 FLL C12 C10 DOUBLE y 1.373 0.0137 1.373 0.0137 @@ -252,7 +327,7 @@ FLL C10 C9 SINGLE y 1.381 0.0133 1.381 0.0133 FLL N16 C8 SINGLE y 1.341 0.0149 1.341 0.0149 FLL C9 C8 DOUBLE y 1.381 0.0141 1.381 0.0141 FLL C8 C7 SINGLE n 1.502 0.0142 1.502 0.0142 -FLL C13 O14 DOUBLE n 1.414 0.0200 1.414 0.0200 +FLL C13 O14 DOUBLE n 1.220 0.0200 1.220 0.0200 FLL C7 N15 SINGLE n 1.459 0.0167 1.459 0.0167 FLL N15 C18 SINGLE n 1.383 0.0200 1.383 0.0200 FLL C18 C19 DOUBLE y 1.396 0.0192 1.396 0.0192 @@ -261,20 +336,20 @@ FLL C3 C4 DOUBLE y 1.376 0.0151 1.376 0.0151 FLL C4 C6 SINGLE y 1.377 0.0146 1.377 0.0146 FLL C6 C5 DOUBLE y 1.383 0.0107 1.383 0.0107 FLL C18 C5 SINGLE y 1.396 0.0192 1.396 0.0192 -FLL C37 C36 DOUBLE y 1.407 0.0100 1.407 0.0100 -FLL C36 C35 SINGLE y 1.439 0.0125 1.439 0.0125 -FLL C36 C40 SINGLE y 1.412 0.0106 1.412 0.0106 -FLL C35 C34 SINGLE y 1.496 0.0139 1.496 0.0139 -FLL C34 O42 DOUBLE n 1.215 0.0118 1.215 0.0118 -FLL C34 N22 SINGLE y 1.382 0.0100 1.382 0.0100 -FLL C35 C32 DOUBLE y 1.417 0.0200 1.417 0.0200 -FLL C32 C33 SINGLE y 1.495 0.0131 1.495 0.0131 -FLL N22 C33 SINGLE y 1.382 0.0100 1.382 0.0100 -FLL C33 O41 DOUBLE n 1.215 0.0118 1.215 0.0118 -FLL C32 C31 SINGLE y 1.450 0.0200 1.450 0.0200 -FLL C40 C24 DOUBLE y 1.427 0.0200 1.427 0.0200 +FLL C37 C36 DOUBLE n 1.398 0.0129 1.398 0.0129 +FLL C36 C35 SINGLE y 1.427 0.0133 1.427 0.0133 +FLL C36 C40 SINGLE y 1.409 0.0193 1.409 0.0193 +FLL C35 C34 SINGLE n 1.486 0.0126 1.486 0.0126 +FLL C34 O42 DOUBLE n 1.219 0.0100 1.219 0.0100 +FLL C34 N22 SINGLE n 1.386 0.0106 1.386 0.0106 +FLL C35 C32 DOUBLE y 1.395 0.0121 1.395 0.0121 +FLL C32 C33 SINGLE n 1.493 0.0132 1.493 0.0132 +FLL N22 C33 SINGLE n 1.381 0.0127 1.381 0.0127 +FLL C33 O41 DOUBLE n 1.219 0.0100 1.219 0.0100 +FLL C32 C31 SINGLE y 1.405 0.0200 1.405 0.0200 +FLL C40 C24 DOUBLE y 1.403 0.0200 1.403 0.0200 FLL C31 C24 SINGLE y 1.413 0.0200 1.413 0.0200 -FLL C31 C30 DOUBLE n 1.484 0.0113 1.484 0.0113 +FLL C31 C30 DOUBLE n 1.484 0.0100 1.484 0.0100 FLL C30 C29 SINGLE y 1.385 0.0100 1.385 0.0100 FLL C30 C25 SINGLE y 1.421 0.0200 1.421 0.0200 FLL C29 C28 DOUBLE y 1.388 0.0140 1.388 0.0140 @@ -282,7 +357,7 @@ FLL C28 O1 SINGLE n 1.365 0.0100 1.365 0.0100 FLL C28 C27 SINGLE y 1.392 0.0100 1.392 0.0100 FLL C25 C26 SINGLE y 1.391 0.0100 1.391 0.0100 FLL C27 C26 DOUBLE y 1.388 0.0101 1.388 0.0101 -FLL C39 H39 SINGLE n 1.085 0.0150 0.943 0.0200 +FLL C39 H39 SINGLE n 1.085 0.0150 0.941 0.0103 FLL C11 H11 SINGLE n 1.085 0.0150 0.943 0.0157 FLL C12 H12 SINGLE n 1.085 0.0150 0.943 0.0187 FLL C10 H10 SINGLE n 1.085 0.0150 0.944 0.0160 @@ -294,8 +369,8 @@ FLL C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 FLL C4 H4 SINGLE n 1.085 0.0150 0.944 0.0170 FLL C6 H6 SINGLE n 1.085 0.0150 0.943 0.0195 FLL C5 H5 SINGLE n 1.085 0.0150 0.942 0.0189 -FLL C37 H37 SINGLE n 1.085 0.0150 0.940 0.0120 -FLL N22 HN22 SINGLE n 1.013 0.0120 0.884 0.0200 +FLL C37 H37 SINGLE n 1.085 0.0150 0.939 0.0162 +FLL N22 HN22 SINGLE n 1.013 0.0120 0.881 0.0200 FLL C29 H29 SINGLE n 1.085 0.0150 0.947 0.0102 FLL O1 HO1 SINGLE n 0.966 0.0059 0.858 0.0200 FLL C27 H27 SINGLE n 1.085 0.0150 0.942 0.0152 @@ -308,120 +383,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FLL RU20 C13 O14 180.00 5.0 -FLL F2 C38 C37 121.356 1.50 -FLL F2 C38 C39 119.266 1.50 -FLL C37 C38 C39 119.378 1.50 -FLL C38 C39 N23 121.882 1.50 -FLL C38 C39 H39 119.322 1.50 -FLL N23 C39 H39 118.796 1.50 -FLL C39 N23 C40 118.355 1.50 -FLL C25 N21 C24 106.575 3.00 -FLL C11 N16 C8 118.006 1.50 -FLL N16 C11 C12 123.561 1.50 -FLL N16 C11 H11 117.950 1.50 -FLL C12 C11 H11 118.489 1.50 -FLL C11 C12 C10 118.363 1.50 -FLL C11 C12 H12 120.751 1.50 -FLL C10 C12 H12 120.886 1.50 -FLL C12 C10 C9 118.981 1.50 -FLL C12 C10 H10 120.525 1.50 -FLL C9 C10 H10 120.494 1.50 -FLL C10 C9 C8 118.939 1.50 -FLL C10 C9 H9 120.667 1.50 -FLL C8 C9 H9 120.404 1.50 -FLL N16 C8 C9 122.141 1.50 -FLL N16 C8 C7 116.143 1.56 -FLL C9 C8 C7 121.716 1.50 -FLL C8 C7 N15 110.987 3.00 -FLL C8 C7 H7 108.881 2.00 -FLL C8 C7 H7A 108.881 2.00 -FLL N15 C7 H7 108.991 1.50 -FLL N15 C7 H7A 108.991 1.50 -FLL H7 C7 H7A 107.909 1.50 -FLL C7 N15 C18 119.508 3.00 -FLL N15 C18 C19 120.513 1.50 -FLL N15 C18 C5 120.513 1.50 -FLL C19 C18 C5 118.975 1.62 -FLL C18 C19 C3 120.173 1.50 -FLL C18 C19 H19 119.759 1.50 -FLL C3 C19 H19 120.071 1.50 -FLL C19 C3 C4 120.425 1.50 -FLL C19 C3 H3 119.636 1.50 -FLL C4 C3 H3 119.939 1.50 -FLL C3 C4 C6 119.822 1.50 -FLL C3 C4 H4 120.089 1.50 -FLL C6 C4 H4 120.089 1.50 -FLL C4 C6 C5 120.425 1.50 -FLL C4 C6 H6 119.939 1.50 -FLL C5 C6 H6 119.636 1.50 -FLL C6 C5 C18 120.173 1.50 -FLL C6 C5 H5 120.071 1.50 -FLL C18 C5 H5 119.759 1.50 -FLL C38 C37 C36 120.235 1.50 -FLL C38 C37 H37 120.264 1.50 -FLL C36 C37 H37 119.501 1.50 -FLL C37 C36 C35 122.326 1.50 -FLL C37 C36 C40 119.050 2.14 -FLL C35 C36 C40 118.625 1.50 -FLL N23 C40 C36 121.102 1.50 -FLL N23 C40 C24 119.146 2.63 -FLL C36 C40 C24 119.752 1.50 -FLL C36 C35 C34 131.577 3.00 -FLL C36 C35 C32 121.009 3.00 -FLL C34 C35 C32 107.415 1.50 -FLL C35 C34 O42 128.360 1.50 -FLL C35 C34 N22 106.934 1.50 -FLL O42 C34 N22 124.707 1.50 -FLL C34 N22 C33 111.303 1.50 -FLL C34 N22 HN22 124.348 3.00 -FLL C33 N22 HN22 124.348 3.00 -FLL C35 C32 C33 107.415 1.50 -FLL C35 C32 C31 119.366 3.00 -FLL C33 C32 C31 133.220 3.00 -FLL C32 C33 N22 106.934 1.50 -FLL C32 C33 O41 127.896 1.54 -FLL N22 C33 O41 125.170 1.50 -FLL C32 C31 C24 120.414 3.00 -FLL C32 C31 C30 132.139 3.00 -FLL C24 C31 C30 107.447 2.25 -FLL N21 C24 C40 131.038 3.00 -FLL N21 C24 C31 108.127 3.00 -FLL C40 C24 C31 120.835 3.00 -FLL C31 C30 C29 131.400 1.87 -FLL C31 C30 C25 108.763 3.00 -FLL C29 C30 C25 119.837 1.50 -FLL N21 C25 C30 109.087 3.00 -FLL N21 C25 C26 129.654 1.50 -FLL C30 C25 C26 121.259 1.50 -FLL C30 C29 C28 118.869 1.50 -FLL C30 C29 H29 120.318 1.50 -FLL C28 C29 H29 120.814 1.50 -FLL C29 C28 O1 119.091 3.00 -FLL C29 C28 C27 120.908 1.50 -FLL O1 C28 C27 120.001 3.00 -FLL C28 O1 HO1 109.208 1.50 -FLL C28 C27 C26 121.033 1.50 -FLL C28 C27 H27 119.398 1.50 -FLL C26 C27 H27 119.569 1.50 -FLL C25 C26 C27 118.095 2.42 -FLL C25 C26 H26 121.123 1.50 -FLL C27 C26 H26 120.782 1.50 -FLL CL17 RU20 N23 180.0 5.0 -FLL CL17 RU20 N21 90.0 5.0 -FLL CL17 RU20 N16 90.0 5.0 -FLL CL17 RU20 N15 90.0 5.0 -FLL CL17 RU20 C13 90.0 5.0 -FLL N23 RU20 N21 90.0 5.0 -FLL N23 RU20 N16 90.0 5.0 -FLL N23 RU20 N15 90.0 5.0 -FLL N23 RU20 C13 90.0 5.0 -FLL N21 RU20 N16 90.0 5.0 -FLL N21 RU20 N15 180.0 5.0 -FLL N21 RU20 C13 90.0 5.0 -FLL N16 RU20 N15 90.0 5.0 -FLL N16 RU20 C13 180.0 5.0 -FLL N15 RU20 C13 90.0 5.0 +FLL RU20 N23 C39 120.8760 5.0 +FLL RU20 N23 C40 120.8760 5.0 +FLL RU20 N16 C11 120.9970 5.0 +FLL RU20 N16 C8 120.9970 5.0 +FLL RU20 N21 C25 126.7125 5.0 +FLL RU20 N21 C24 126.7125 5.0 +FLL RU20 C13 O14 180.00 5.0 +FLL RU20 N15 C7 120.2460 5.0 +FLL RU20 N15 C18 120.2460 5.0 +FLL F2 C38 C37 119.844 3.00 +FLL F2 C38 C39 119.952 3.00 +FLL C37 C38 C39 120.205 3.00 +FLL C38 C39 N23 121.466 3.00 +FLL C38 C39 H39 119.281 3.00 +FLL N23 C39 H39 119.253 1.50 +FLL C39 N23 C40 118.248 1.84 +FLL C25 N21 C24 106.575 3.00 +FLL C11 N16 C8 118.006 1.50 +FLL N16 C11 C12 123.561 1.50 +FLL N16 C11 H11 117.950 1.50 +FLL C12 C11 H11 118.489 1.50 +FLL C11 C12 C10 118.363 1.50 +FLL C11 C12 H12 120.751 1.50 +FLL C10 C12 H12 120.886 1.50 +FLL C12 C10 C9 118.981 1.50 +FLL C12 C10 H10 120.525 1.50 +FLL C9 C10 H10 120.494 1.50 +FLL C10 C9 C8 118.939 1.50 +FLL C10 C9 H9 120.667 1.50 +FLL C8 C9 H9 120.404 1.50 +FLL N16 C8 C9 122.141 1.50 +FLL N16 C8 C7 116.143 1.56 +FLL C9 C8 C7 121.716 1.50 +FLL C8 C7 N15 110.987 3.00 +FLL C8 C7 H7 108.881 2.00 +FLL C8 C7 H7A 108.881 2.00 +FLL N15 C7 H7 108.991 1.50 +FLL N15 C7 H7A 108.991 1.50 +FLL H7 C7 H7A 107.909 1.50 +FLL C7 N15 C18 119.508 3.00 +FLL N15 C18 C19 120.513 1.50 +FLL N15 C18 C5 120.513 1.50 +FLL C19 C18 C5 118.975 1.62 +FLL C18 C19 C3 120.173 1.50 +FLL C18 C19 H19 119.759 1.50 +FLL C3 C19 H19 120.071 1.50 +FLL C19 C3 C4 120.425 1.50 +FLL C19 C3 H3 119.636 1.50 +FLL C4 C3 H3 119.939 1.50 +FLL C3 C4 C6 119.822 1.50 +FLL C3 C4 H4 120.089 1.50 +FLL C6 C4 H4 120.089 1.50 +FLL C4 C6 C5 120.425 1.50 +FLL C4 C6 H6 119.939 1.50 +FLL C5 C6 H6 119.636 1.50 +FLL C6 C5 C18 120.173 1.50 +FLL C6 C5 H5 120.071 1.50 +FLL C18 C5 H5 119.759 1.50 +FLL C38 C37 C36 119.803 1.50 +FLL C38 C37 H37 119.996 1.50 +FLL C36 C37 H37 120.201 1.50 +FLL C37 C36 C35 121.012 3.00 +FLL C37 C36 C40 119.366 3.00 +FLL C35 C36 C40 119.621 1.89 +FLL N23 C40 C36 120.911 1.50 +FLL N23 C40 C24 119.467 3.00 +FLL C36 C40 C24 119.621 1.89 +FLL C36 C35 C34 130.679 1.50 +FLL C36 C35 C32 121.514 1.50 +FLL C34 C35 C32 107.808 2.09 +FLL C35 C34 O42 128.845 1.76 +FLL C35 C34 N22 106.664 1.50 +FLL O42 C34 N22 124.492 1.50 +FLL C34 N22 C33 111.057 1.50 +FLL C34 N22 HN22 124.472 3.00 +FLL C33 N22 HN22 124.472 3.00 +FLL C35 C32 C33 107.808 2.09 +FLL C35 C32 C31 119.970 3.00 +FLL C33 C32 C31 132.222 3.00 +FLL C32 C33 N22 106.664 1.50 +FLL C32 C33 O41 128.811 1.50 +FLL N22 C33 O41 124.526 1.50 +FLL C32 C31 C24 118.527 3.00 +FLL C32 C31 C30 134.026 3.00 +FLL C24 C31 C30 107.447 2.25 +FLL N21 C24 C40 131.125 3.00 +FLL N21 C24 C31 108.127 3.00 +FLL C40 C24 C31 120.747 2.65 +FLL C31 C30 C29 131.400 1.50 +FLL C31 C30 C25 108.763 3.00 +FLL C29 C30 C25 119.837 1.50 +FLL N21 C25 C30 109.087 3.00 +FLL N21 C25 C26 129.654 1.50 +FLL C30 C25 C26 121.259 1.50 +FLL C30 C29 C28 118.869 1.50 +FLL C30 C29 H29 120.318 1.50 +FLL C28 C29 H29 120.814 1.50 +FLL C29 C28 O1 119.091 3.00 +FLL C29 C28 C27 120.908 1.50 +FLL O1 C28 C27 120.001 3.00 +FLL C28 O1 HO1 109.208 1.50 +FLL C28 C27 C26 121.033 1.50 +FLL C28 C27 H27 119.398 1.50 +FLL C26 C27 H27 119.569 1.50 +FLL C25 C26 C27 118.095 2.42 +FLL C25 C26 H26 121.123 1.50 +FLL C27 C26 H26 120.782 1.50 +FLL CL17 RU20 N23 180.0 5.0 +FLL CL17 RU20 N21 90.0 5.0 +FLL CL17 RU20 N16 90.0 5.0 +FLL CL17 RU20 N15 90.0 5.0 +FLL CL17 RU20 C13 90.0 5.0 +FLL N23 RU20 N21 90.0 5.0 +FLL N23 RU20 N16 90.0 5.0 +FLL N23 RU20 N15 90.0 5.0 +FLL N23 RU20 C13 90.0 5.0 +FLL N21 RU20 N16 90.0 5.0 +FLL N21 RU20 N15 180.0 5.0 +FLL N21 RU20 C13 90.0 5.0 +FLL N16 RU20 N15 90.0 5.0 +FLL N16 RU20 C13 180.0 5.0 +FLL N15 RU20 C13 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -433,150 +516,139 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FLL sp2_sp3_2 N16 C8 C7 N15 -90.000 20.0 6 -FLL sp2_sp3_8 C18 N15 C7 C8 120.000 20.0 6 -FLL sp2_sp2_129 C19 C18 N15 C7 180.000 5.0 2 -FLL const_19 C5 C18 C19 C3 0.000 0.0 1 -FLL const_22 N15 C18 C19 H19 0.000 0.0 1 -FLL const_131 C19 C18 C5 C6 0.000 0.0 1 -FLL const_134 N15 C18 C5 H5 0.000 0.0 1 -FLL const_23 C18 C19 C3 C4 0.000 0.0 1 -FLL const_26 H19 C19 C3 H3 0.000 0.0 1 -FLL const_27 C19 C3 C4 C6 0.000 0.0 1 -FLL const_30 H3 C3 C4 H4 0.000 0.0 1 -FLL const_31 C3 C4 C6 C5 0.000 0.0 1 -FLL const_34 H4 C4 C6 H6 0.000 0.0 1 -FLL const_35 C18 C5 C6 C4 0.000 0.0 1 -FLL const_38 H5 C5 C6 H6 0.000 0.0 1 -FLL const_121 C37 C38 C39 N23 0.000 0.0 1 -FLL const_124 F2 C38 C39 H39 0.000 0.0 1 -FLL const_105 C36 C37 C38 C39 0.000 0.0 1 -FLL const_108 H37 C37 C38 F2 0.000 0.0 1 -FLL const_109 C40 C36 C37 C38 0.000 0.0 1 -FLL const_112 C35 C36 C37 H37 0.000 0.0 1 -FLL const_113 C37 C36 C40 N23 0.000 0.0 1 -FLL const_116 C35 C36 C40 C24 0.000 0.0 1 -FLL const_53 C32 C35 C36 C40 0.000 0.0 1 -FLL const_56 C34 C35 C36 C37 0.000 0.0 1 -FLL const_65 C31 C24 C40 C36 0.000 0.0 1 -FLL const_68 N21 C24 C40 N23 0.000 0.0 1 -FLL const_89 N22 C34 C35 C32 0.000 0.0 1 -FLL const_92 O42 C34 C35 C36 0.000 0.0 1 -FLL const_57 C33 C32 C35 C34 0.000 0.0 1 -FLL const_60 C31 C32 C35 C36 0.000 0.0 1 -FLL const_93 C35 C34 N22 C33 0.000 0.0 1 -FLL const_96 O42 C34 N22 HN22 0.000 0.0 1 -FLL const_97 C32 C33 N22 C34 0.000 0.0 1 -FLL const_100 O41 C33 N22 HN22 0.000 0.0 1 -FLL const_101 C35 C32 C33 N22 0.000 0.0 1 -FLL const_104 C31 C32 C33 O41 0.000 0.0 1 -FLL const_61 C24 C31 C32 C35 0.000 0.0 1 -FLL const_64 C30 C31 C32 C33 0.000 0.0 1 -FLL const_119 C38 C39 N23 C40 0.000 0.0 1 -FLL const_49 N21 C24 C31 C30 0.000 0.0 1 -FLL const_52 C40 C24 C31 C32 0.000 0.0 1 -FLL sp2_sp2_45 C25 C30 C31 C24 0.000 5.0 1 -FLL sp2_sp2_48 C29 C30 C31 C32 0.000 5.0 1 -FLL const_41 N21 C25 C30 C31 0.000 0.0 1 -FLL const_44 C26 C25 C30 C29 0.000 0.0 1 -FLL const_69 C28 C29 C30 C25 0.000 0.0 1 -FLL const_72 H29 C29 C30 C31 0.000 0.0 1 -FLL const_85 C30 C25 C26 C27 0.000 0.0 1 -FLL const_88 N21 C25 C26 H26 0.000 0.0 1 -FLL const_73 C27 C28 C29 C30 0.000 0.0 1 -FLL const_76 O1 C28 C29 H29 0.000 0.0 1 -FLL sp2_sp2_135 C29 C28 O1 HO1 180.000 5.0 2 -FLL const_77 C26 C27 C28 C29 0.000 0.0 1 -FLL const_80 H27 C27 C28 O1 0.000 0.0 1 -FLL const_81 C25 C26 C27 C28 0.000 0.0 1 -FLL const_84 H26 C26 C27 H27 0.000 0.0 1 -FLL const_117 C36 C40 N23 C39 0.000 0.0 1 -FLL sp2_sp2_125 C31 C24 N21 C25 0.000 5.0 1 -FLL sp2_sp2_39 C30 C25 N21 C24 0.000 5.0 1 -FLL const_127 C9 C8 N16 C11 0.000 0.0 1 -FLL const_sp2_sp2_1 C12 C11 N16 C8 0.000 0.0 1 -FLL const_sp2_sp2_3 N16 C11 C12 C10 0.000 0.0 1 -FLL const_sp2_sp2_6 H11 C11 C12 H12 0.000 0.0 1 -FLL const_sp2_sp2_7 C9 C10 C12 C11 0.000 0.0 1 -FLL const_10 H10 C10 C12 H12 0.000 0.0 1 -FLL const_11 C12 C10 C9 C8 0.000 0.0 1 -FLL const_14 H10 C10 C9 H9 0.000 0.0 1 -FLL const_15 N16 C8 C9 C10 0.000 0.0 1 -FLL const_18 C7 C8 C9 H9 0.000 0.0 1 +FLL sp2_sp3_1 N16 C8 C7 N15 -90.000 20.0 6 +FLL sp2_sp3_2 C18 N15 C7 C8 120.000 20.0 6 +FLL sp2_sp2_1 C19 C18 N15 C7 180.000 5.0 2 +FLL const_0 N15 C18 C19 C3 180.000 0.0 1 +FLL const_1 N15 C18 C5 C6 180.000 0.0 1 +FLL const_2 C18 C19 C3 C4 0.000 0.0 1 +FLL const_3 C19 C3 C4 C6 0.000 0.0 1 +FLL const_4 C3 C4 C6 C5 0.000 0.0 1 +FLL const_5 C18 C5 C6 C4 0.000 0.0 1 +FLL sp2_sp2_2 F2 C38 C39 N23 180.000 5.0 1 +FLL sp2_sp2_3 C36 C37 C38 F2 180.000 5.0 1 +FLL sp2_sp2_4 C35 C36 C37 C38 180.000 5.0 1 +FLL const_6 C37 C36 C40 N23 0.000 0.0 1 +FLL const_7 C34 C35 C36 C37 0.000 0.0 1 +FLL const_8 N21 C24 C40 N23 0.000 0.0 1 +FLL sp2_sp2_5 O42 C34 C35 C36 0.000 5.0 1 +FLL const_9 C33 C32 C35 C36 180.000 0.0 1 +FLL sp2_sp2_6 O42 C34 N22 C33 180.000 5.0 1 +FLL sp2_sp2_7 O41 C33 N22 C34 180.000 5.0 1 +FLL sp2_sp2_8 C35 C32 C33 O41 180.000 5.0 1 +FLL const_10 C24 C31 C32 C35 0.000 0.0 1 +FLL sp2_sp2_9 C38 C39 N23 C40 0.000 5.0 1 +FLL const_11 N21 C24 C31 C32 180.000 0.0 1 +FLL sp2_sp2_10 C29 C30 C31 C32 0.000 5.0 1 +FLL const_12 N21 C25 C30 C31 0.000 0.0 1 +FLL const_13 C28 C29 C30 C31 180.000 0.0 1 +FLL const_14 N21 C25 C26 C27 180.000 0.0 1 +FLL const_15 O1 C28 C29 C30 180.000 0.0 1 +FLL sp2_sp2_11 C29 C28 O1 HO1 180.000 5.0 2 +FLL const_16 C26 C27 C28 O1 180.000 0.0 1 +FLL const_17 C25 C26 C27 C28 0.000 0.0 1 +FLL sp2_sp2_12 C36 C40 N23 C39 0.000 5.0 1 +FLL sp2_sp2_13 C40 C24 N21 C25 180.000 5.0 1 +FLL sp2_sp2_14 C30 C25 N21 C24 0.000 5.0 1 +FLL const_18 C7 C8 N16 C11 180.000 0.0 1 +FLL const_19 C12 C11 N16 C8 0.000 0.0 1 +FLL const_20 N16 C11 C12 C10 0.000 0.0 1 +FLL const_21 C9 C10 C12 C11 0.000 0.0 1 +FLL const_22 C12 C10 C9 C8 0.000 0.0 1 +FLL const_23 C7 C8 C9 C10 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -FLL plan-1 C10 0.020 -FLL plan-1 C11 0.020 -FLL plan-1 C12 0.020 -FLL plan-1 C7 0.020 -FLL plan-1 C8 0.020 -FLL plan-1 C9 0.020 -FLL plan-1 H10 0.020 -FLL plan-1 H11 0.020 -FLL plan-1 H12 0.020 -FLL plan-1 H9 0.020 -FLL plan-1 N16 0.020 -FLL plan-2 C18 0.020 -FLL plan-2 C19 0.020 -FLL plan-2 C3 0.020 -FLL plan-2 C4 0.020 -FLL plan-2 C5 0.020 -FLL plan-2 C6 0.020 -FLL plan-2 H19 0.020 -FLL plan-2 H3 0.020 -FLL plan-2 H4 0.020 -FLL plan-2 H5 0.020 -FLL plan-2 H6 0.020 -FLL plan-2 N15 0.020 -FLL plan-3 C24 0.020 -FLL plan-3 C35 0.020 -FLL plan-3 C36 0.020 -FLL plan-3 C37 0.020 -FLL plan-3 C38 0.020 -FLL plan-3 C39 0.020 -FLL plan-3 C40 0.020 -FLL plan-3 F2 0.020 -FLL plan-3 H37 0.020 -FLL plan-3 H39 0.020 -FLL plan-3 N23 0.020 -FLL plan-4 C24 0.020 -FLL plan-4 C30 0.020 -FLL plan-4 C31 0.020 -FLL plan-4 C32 0.020 -FLL plan-4 C33 0.020 -FLL plan-4 C34 0.020 -FLL plan-4 C35 0.020 -FLL plan-4 C36 0.020 -FLL plan-4 C37 0.020 -FLL plan-4 C40 0.020 -FLL plan-4 N21 0.020 -FLL plan-4 N23 0.020 -FLL plan-5 C31 0.020 -FLL plan-5 C32 0.020 -FLL plan-5 C33 0.020 -FLL plan-5 C34 0.020 -FLL plan-5 C35 0.020 -FLL plan-5 C36 0.020 -FLL plan-5 HN22 0.020 -FLL plan-5 N22 0.020 -FLL plan-5 O41 0.020 -FLL plan-5 O42 0.020 -FLL plan-6 C25 0.020 -FLL plan-6 C26 0.020 -FLL plan-6 C27 0.020 -FLL plan-6 C28 0.020 -FLL plan-6 C29 0.020 -FLL plan-6 C30 0.020 -FLL plan-6 C31 0.020 -FLL plan-6 H26 0.020 -FLL plan-6 H27 0.020 -FLL plan-6 H29 0.020 -FLL plan-6 N21 0.020 -FLL plan-6 O1 0.020 +FLL plan-11 RU20 0.060 +FLL plan-11 N23 0.060 +FLL plan-11 C39 0.060 +FLL plan-11 C40 0.060 +FLL plan-12 RU20 0.060 +FLL plan-12 N16 0.060 +FLL plan-12 C11 0.060 +FLL plan-12 C8 0.060 +FLL plan-13 RU20 0.060 +FLL plan-13 N21 0.060 +FLL plan-13 C25 0.060 +FLL plan-13 C24 0.060 +FLL plan-14 RU20 0.060 +FLL plan-14 N15 0.060 +FLL plan-14 C7 0.060 +FLL plan-14 C18 0.060 +FLL plan-1 C10 0.020 +FLL plan-1 C11 0.020 +FLL plan-1 C12 0.020 +FLL plan-1 C7 0.020 +FLL plan-1 C8 0.020 +FLL plan-1 C9 0.020 +FLL plan-1 H10 0.020 +FLL plan-1 H11 0.020 +FLL plan-1 H12 0.020 +FLL plan-1 H9 0.020 +FLL plan-1 N16 0.020 +FLL plan-2 C18 0.020 +FLL plan-2 C19 0.020 +FLL plan-2 C3 0.020 +FLL plan-2 C4 0.020 +FLL plan-2 C5 0.020 +FLL plan-2 C6 0.020 +FLL plan-2 H19 0.020 +FLL plan-2 H3 0.020 +FLL plan-2 H4 0.020 +FLL plan-2 H5 0.020 +FLL plan-2 H6 0.020 +FLL plan-2 N15 0.020 +FLL plan-3 C24 0.020 +FLL plan-3 C30 0.020 +FLL plan-3 C31 0.020 +FLL plan-3 C32 0.020 +FLL plan-3 C33 0.020 +FLL plan-3 C34 0.020 +FLL plan-3 C35 0.020 +FLL plan-3 C36 0.020 +FLL plan-3 C37 0.020 +FLL plan-3 C40 0.020 +FLL plan-3 N21 0.020 +FLL plan-3 N23 0.020 +FLL plan-4 C25 0.020 +FLL plan-4 C26 0.020 +FLL plan-4 C27 0.020 +FLL plan-4 C28 0.020 +FLL plan-4 C29 0.020 +FLL plan-4 C30 0.020 +FLL plan-4 C31 0.020 +FLL plan-4 H26 0.020 +FLL plan-4 H27 0.020 +FLL plan-4 H29 0.020 +FLL plan-4 N21 0.020 +FLL plan-4 O1 0.020 +FLL plan-5 C37 0.020 +FLL plan-5 C38 0.020 +FLL plan-5 C39 0.020 +FLL plan-5 F2 0.020 +FLL plan-6 C38 0.020 +FLL plan-6 C39 0.020 +FLL plan-6 H39 0.020 +FLL plan-6 N23 0.020 +FLL plan-7 C36 0.020 +FLL plan-7 C37 0.020 +FLL plan-7 C38 0.020 +FLL plan-7 H37 0.020 +FLL plan-8 C34 0.020 +FLL plan-8 C35 0.020 +FLL plan-8 N22 0.020 +FLL plan-8 O42 0.020 +FLL plan-9 C33 0.020 +FLL plan-9 C34 0.020 +FLL plan-9 HN22 0.020 +FLL plan-9 N22 0.020 +FLL plan-10 C32 0.020 +FLL plan-10 C33 0.020 +FLL plan-10 N22 0.020 +FLL plan-10 O41 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -595,23 +667,23 @@ FLL ring-2 C3 YES FLL ring-2 C4 YES FLL ring-2 C6 YES FLL ring-2 C5 YES -FLL ring-3 C38 YES -FLL ring-3 C39 YES -FLL ring-3 N23 YES -FLL ring-3 C37 YES -FLL ring-3 C36 YES -FLL ring-3 C40 YES +FLL ring-3 C38 NO +FLL ring-3 C39 NO +FLL ring-3 N23 NO +FLL ring-3 C37 NO +FLL ring-3 C36 NO +FLL ring-3 C40 NO FLL ring-4 C36 YES FLL ring-4 C40 YES FLL ring-4 C35 YES FLL ring-4 C32 YES FLL ring-4 C31 YES FLL ring-4 C24 YES -FLL ring-5 C35 YES -FLL ring-5 C34 YES -FLL ring-5 N22 YES -FLL ring-5 C32 YES -FLL ring-5 C33 YES +FLL ring-5 C35 NO +FLL ring-5 C34 NO +FLL ring-5 N22 NO +FLL ring-5 C32 NO +FLL ring-5 C33 NO FLL ring-6 N21 NO FLL ring-6 C31 NO FLL ring-6 C24 NO @@ -629,14 +701,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FLL acedrg 290 "dictionary generator" -FLL acedrg_database 12 "data source" -FLL rdkit 2019.09.1 "Chemoinformatics tool" -FLL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FLL servalcat 0.4.62 'optimization tool' +FLL acedrg 311 'dictionary generator' +FLL 'acedrg_database' 12 'data source' +FLL rdkit 2019.09.1 'Chemoinformatics tool' +FLL servalcat 0.4.95 'optimization tool' +FLL metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FMI.cif b/f/FMI.cif index 6cf8120de5..c5687403e6 100644 --- a/f/FMI.cif +++ b/f/FMI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FMI FMI FE-(4-MESOPORPHYRINONE)-R-ISOMER NON-POLYMER 77 43 . data_comp_FMI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,84 +20,84 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FMI FE FE FE FE 2.00 26.306 89.366 50.107 -FMI NA NA N NRD5 -1 26.732 91.282 50.886 -FMI NB NB N NRD5 0 26.686 88.658 51.904 -FMI NC NC N NRD5 0 25.999 87.406 49.452 -FMI ND ND N NRD5 -1 26.241 90.018 48.205 -FMI C1A C1A C CR5 0 26.185 92.307 50.207 -FMI CHA CHA C C1 0 26.186 92.357 48.799 -FMI C4D C4D C CR5 0 26.391 91.319 47.869 -FMI C1B C1B C CR5 0 27.231 89.210 52.968 -FMI CHB CHB C C1 0 27.107 90.602 53.188 -FMI C4A C4A C CR5 0 26.607 91.545 52.212 -FMI C1C C1C C CR5 0 25.445 86.421 50.203 -FMI CHC CHC C C1 0 25.457 86.555 51.611 -FMI C4B C4B C CR5 0 26.207 87.457 52.342 -FMI C1D C1D C CR5 0 26.515 89.265 47.111 -FMI CHD CHD C C1 0 26.403 87.857 47.130 -FMI C4C C4C C CR5 0 25.940 87.029 48.166 -FMI C2A C2A C CR5 0 25.622 93.179 51.116 -FMI CAA CAA C CH2 0 24.855 94.427 50.763 -FMI C3A C3A C CR5 0 25.877 92.692 52.374 -FMI CMA CMA C CH3 0 25.460 93.302 53.685 -FMI CBA CBA C CH2 0 23.390 94.174 50.411 -FMI CGA CGA C C 0 23.086 94.059 48.919 -FMI O1A O1A O OC -1 23.019 95.114 48.253 -FMI O2A O2A O O 0 22.920 92.918 48.438 -FMI C2B C2B C CT 0 27.941 88.153 53.818 -FMI CLB CLB C CH3 0 29.212 87.582 53.139 -FMI CMB CMB C CH2 0 28.156 88.393 55.341 -FMI CNB CNB C CH3 0 29.260 89.342 55.795 -FMI C3B C3B C CR5 0 26.796 87.140 53.608 -FMI OAB OAB O O 0 26.475 86.240 54.362 -FMI C2C C2C C CR5 0 25.017 85.415 49.381 -FMI CMC CMC C CH3 0 24.346 84.136 49.807 -FMI C3C C3C C CR5 0 25.302 85.807 48.099 -FMI CAC CAC C CH2 0 25.016 85.037 46.837 -FMI CBC CBC C CH3 0 26.175 84.134 46.434 -FMI C2D C2D C CR5 0 26.869 90.102 46.080 -FMI CMD CMD C CH3 0 27.274 89.699 44.686 -FMI C3D C3D C CR5 0 26.809 91.388 46.553 -FMI CAD CAD C CH2 0 27.124 92.644 45.781 -FMI CBD CBD C CH2 0 28.598 93.047 45.761 -FMI CGD CGD C C 0 29.033 93.833 44.527 -FMI O1D O1D O O 0 29.063 95.079 44.606 -FMI O2D O2D O OC -1 29.338 93.189 43.501 -FMI HHA HHA H H 0 26.034 93.215 48.426 -FMI HHB HHB H H 0 27.310 90.926 54.050 -FMI HHC HHC H H 0 25.023 85.884 52.127 -FMI HHD HHD H H 0 26.575 87.413 46.312 -FMI HAA1 HAA1 H H 0 25.292 94.867 49.999 -FMI HAA2 HAA2 H H 0 24.894 95.065 51.508 -FMI HMA1 HMA1 H H 0 25.569 94.266 53.651 -FMI HMA2 HMA2 H H 0 26.008 92.950 54.404 -FMI HMA3 HMA3 H H 0 24.528 93.091 53.860 -FMI HBA1 HBA1 H H 0 22.847 94.908 50.781 -FMI HBA2 HBA2 H H 0 23.096 93.343 50.851 -FMI HLB1 HLB1 H H 0 29.523 86.803 53.629 -FMI HLB2 HLB2 H H 0 29.910 88.256 53.127 -FMI HLB3 HLB3 H H 0 29.011 87.322 52.226 -FMI HMB1 HMB1 H H 0 28.325 87.524 55.762 -FMI HMB2 HMB2 H H 0 27.312 88.723 55.712 -FMI HNB1 HNB1 H H 0 29.147 89.542 56.743 -FMI HNB2 HNB2 H H 0 29.216 90.170 55.279 -FMI HNB3 HNB3 H H 0 30.132 88.924 55.664 -FMI HMC1 HMC1 H H 0 23.588 83.953 49.228 -FMI HMC2 HMC2 H H 0 24.032 84.215 50.722 -FMI HMC3 HMC3 H H 0 24.979 83.402 49.748 -FMI HAC1 HAC1 H H 0 24.837 85.670 46.105 -FMI HAC2 HAC2 H H 0 24.207 84.488 46.957 -FMI HBC1 HBC1 H H 0 25.945 83.652 45.619 -FMI HBC2 HBC2 H H 0 26.354 83.495 47.149 -FMI HBC3 HBC3 H H 0 26.971 84.675 46.277 -FMI HMD1 HMD1 H H 0 26.852 90.285 44.037 -FMI HMD2 HMD2 H H 0 26.997 88.787 44.506 -FMI HMD3 HMD3 H H 0 28.239 89.763 44.596 -FMI HAD1 HAD1 H H 0 26.606 93.390 46.154 -FMI HAD2 HAD2 H H 0 26.814 92.542 44.854 -FMI HBD1 HBD1 H H 0 29.150 92.234 45.824 -FMI HBD2 HBD2 H H 0 28.785 93.592 46.560 +FMI FE FE FE FE 2.00 1.013 -0.004 -0.065 +FMI NA NA N NRD5 -1 -0.707 1.223 0.054 +FMI NB NB N NRD5 1 2.191 1.641 0.436 +FMI NC NC N NRD5 1 2.775 -1.192 -0.356 +FMI ND ND N NRD5 -1 -0.160 -1.620 -0.753 +FMI C1A C1A C CR5 0 -1.933 0.847 -0.371 +FMI CHA CHA C C1 0 -2.297 -0.494 -0.559 +FMI C4D C4D C CR5 0 -1.507 -1.655 -0.631 +FMI C1B C1B C CR5 0 1.778 2.844 0.811 +FMI CHB CHB C C1 0 0.452 3.303 0.610 +FMI C4A C4A C CR5 0 -0.707 2.576 0.150 +FMI C1C C1C C CR5 0 4.056 -0.738 -0.354 +FMI CHC CHC C C1 0 4.388 0.555 0.136 +FMI C4B C4B C CR5 0 3.552 1.580 0.549 +FMI C1D C1D C CR5 0 0.277 -2.901 -0.831 +FMI CHD CHD C C1 0 1.634 -3.234 -0.990 +FMI C4C C4C C CR5 0 2.790 -2.447 -0.860 +FMI C2A C2A C CR5 0 -2.679 1.978 -0.637 +FMI CAA CAA C CH2 0 -4.086 2.008 -1.177 +FMI C3A C3A C CR5 0 -1.907 3.058 -0.310 +FMI CMA CMA C CH3 0 -2.323 4.502 -0.419 +FMI CBA CBA C CH2 0 -5.181 1.943 -0.117 +FMI CGA CGA C C 0 -6.589 2.192 -0.650 +FMI O1A O1A O OC -1 -7.081 3.330 -0.497 +FMI O2A O2A O O 0 -7.177 1.246 -1.214 +FMI C2B C2B C CT 0 2.855 3.622 1.562 +FMI CLB CLB C CH3 0 3.074 5.048 1.010 +FMI CMB CMB C CH2 0 2.541 3.599 3.085 +FMI CNB CNB C CH3 0 3.589 4.066 4.091 +FMI C3B C3B C CR5 0 4.055 2.746 1.214 +FMI OAB OAB O O 0 5.218 3.006 1.463 +FMI C2C C2C C CR5 0 4.873 -1.692 -0.908 +FMI CMC CMC C CH3 0 6.360 -1.589 -1.129 +FMI C3C C3C C CR5 0 4.083 -2.762 -1.232 +FMI CAC CAC C CH2 0 4.534 -4.055 -1.865 +FMI CBC CBC C CH3 0 4.871 -5.127 -0.839 +FMI C2D C2D C CR5 0 -0.790 -3.748 -0.646 +FMI CMD CMD C CH3 0 -0.757 -5.255 -0.608 +FMI C3D C3D C CR5 0 -1.910 -2.972 -0.534 +FMI CAD CAD C CH2 0 -3.322 -3.459 -0.320 +FMI CBD CBD C CH2 0 -3.705 -3.588 1.153 +FMI CGD CGD C C 0 -5.202 -3.504 1.439 +FMI O1D O1D O O 0 -5.894 -4.525 1.242 +FMI O2D O2D O OC -1 -5.660 -2.419 1.856 +FMI HHA HHA H H 0 -3.229 -0.636 -0.649 +FMI HHB HHB H H 0 0.283 4.202 0.840 +FMI HHC HHC H H 0 5.313 0.764 0.199 +FMI HHD HHD H H 0 1.794 -4.133 -1.238 +FMI HAA1 HAA1 H H 0 -4.208 1.252 -1.794 +FMI HAA2 HAA2 H H 0 -4.217 2.819 -1.715 +FMI HMA1 HMA1 H H 0 -2.745 4.659 -1.279 +FMI HMA2 HMA2 H H 0 -1.548 5.080 -0.341 +FMI HMA3 HMA3 H H 0 -2.952 4.713 0.290 +FMI HBA1 HBA1 H H 0 -4.986 2.610 0.581 +FMI HBA2 HBA2 H H 0 -5.159 1.054 0.307 +FMI HLB1 HLB1 H H 0 3.871 5.436 1.407 +FMI HLB2 HLB2 H H 0 2.305 5.603 1.222 +FMI HLB3 HLB3 H H 0 3.184 5.007 0.046 +FMI HMB1 HMB1 H H 0 2.305 2.678 3.323 +FMI HMB2 HMB2 H H 0 1.734 4.136 3.232 +FMI HNB1 HNB1 H H 0 3.251 3.935 4.997 +FMI HNB2 HNB2 H H 0 3.779 5.014 3.956 +FMI HNB3 HNB3 H H 0 4.409 3.550 3.976 +FMI HMC1 HMC1 H H 0 6.783 -2.442 -0.942 +FMI HMC2 HMC2 H H 0 6.739 -0.919 -0.539 +FMI HMC3 HMC3 H H 0 6.534 -1.339 -2.051 +FMI HAC1 HAC1 H H 0 5.325 -3.891 -2.429 +FMI HAC2 HAC2 H H 0 3.821 -4.392 -2.454 +FMI HBC1 HBC1 H H 0 5.163 -5.937 -1.298 +FMI HBC2 HBC2 H H 0 4.081 -5.326 -0.303 +FMI HBC3 HBC3 H H 0 5.586 -4.809 -0.257 +FMI HMD1 HMD1 H H 0 -1.352 -5.581 0.086 +FMI HMD2 HMD2 H H 0 0.142 -5.565 -0.417 +FMI HMD3 HMD3 H H 0 -1.042 -5.608 -1.467 +FMI HAD1 HAD1 H H 0 -3.444 -4.330 -0.756 +FMI HAD2 HAD2 H H 0 -3.949 -2.842 -0.756 +FMI HBD1 HBD1 H H 0 -3.251 -2.878 1.663 +FMI HBD2 HBD2 H H 0 -3.372 -4.451 1.491 loop_ _chem_comp_tree.comp_id @@ -285,10 +284,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FMI FE NA SING n 2.04 0.09 2.04 0.09 -FMI FE NB SING n 2.03 0.09 2.03 0.09 -FMI FE NC SING n 2.03 0.09 2.03 0.09 -FMI FE ND SING n 2.04 0.09 2.04 0.09 +FMI FE NA SINGLE n 2.04 0.09 2.04 0.09 +FMI FE NB SINGLE n 2.04 0.09 2.04 0.09 +FMI FE NC SINGLE n 2.04 0.09 2.04 0.09 +FMI FE ND SINGLE n 2.04 0.09 2.04 0.09 FMI NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 FMI NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 FMI NB C1B DOUBLE n 1.316 0.0193 1.316 0.0193 @@ -378,157 +377,165 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FMI C1A NA C4A 105.249 3.00 -FMI C1B NB C4B 106.295 3.00 -FMI C1C NC C4C 105.249 3.00 -FMI C4D ND C1D 105.249 3.00 -FMI NA C1A CHA 122.751 3.00 -FMI NA C1A C2A 108.743 1.50 -FMI CHA C1A C2A 128.506 3.00 -FMI C1A CHA C4D 124.237 3.00 -FMI C1A CHA HHA 117.882 3.00 -FMI C4D CHA HHA 117.882 3.00 -FMI ND C4D CHA 122.751 3.00 -FMI ND C4D C3D 108.743 1.50 -FMI CHA C4D C3D 128.506 3.00 -FMI NB C1B CHB 123.805 1.50 -FMI NB C1B C2B 112.653 1.50 -FMI CHB C1B C2B 123.542 3.00 -FMI C1B CHB C4A 126.159 3.00 -FMI C1B CHB HHB 116.964 1.50 -FMI C4A CHB HHB 116.878 3.00 -FMI NA C4A CHB 122.751 3.00 -FMI NA C4A C3A 108.743 1.50 -FMI CHB C4A C3A 128.506 3.00 -FMI NC C1C CHC 122.751 3.00 -FMI NC C1C C2C 108.743 1.50 -FMI CHC C1C C2C 128.506 3.00 -FMI C1C CHC C4B 128.448 1.50 -FMI C1C CHC HHC 116.610 3.00 -FMI C4B CHC HHC 114.942 3.00 -FMI NB C4B CHC 127.878 1.83 -FMI NB C4B C3B 110.526 1.50 -FMI CHC C4B C3B 121.595 1.50 -FMI ND C1D CHD 122.751 3.00 -FMI ND C1D C2D 108.743 1.50 -FMI CHD C1D C2D 128.506 3.00 -FMI C1D CHD C4C 124.237 3.00 -FMI C1D CHD HHD 117.882 3.00 -FMI C4C CHD HHD 117.882 3.00 -FMI NC C4C CHD 122.751 3.00 -FMI NC C4C C3C 108.743 1.50 -FMI CHD C4C C3C 128.506 3.00 -FMI C1A C2A CAA 125.377 3.00 -FMI C1A C2A C3A 108.632 3.00 -FMI CAA C2A C3A 125.990 1.50 -FMI C2A CAA CBA 113.932 3.00 -FMI C2A CAA HAA1 109.001 1.50 -FMI C2A CAA HAA2 109.001 1.50 -FMI CBA CAA HAA1 108.631 1.50 -FMI CBA CAA HAA2 108.631 1.50 -FMI HAA1 CAA HAA2 107.419 2.31 -FMI C4A C3A C2A 108.632 3.00 -FMI C4A C3A CMA 126.624 1.50 -FMI C2A C3A CMA 124.744 3.00 -FMI C3A CMA HMA1 109.572 1.50 -FMI C3A CMA HMA2 109.572 1.50 -FMI C3A CMA HMA3 109.572 1.50 -FMI HMA1 CMA HMA2 109.322 1.87 -FMI HMA1 CMA HMA3 109.322 1.87 -FMI HMA2 CMA HMA3 109.322 1.87 -FMI CAA CBA CGA 114.716 3.00 -FMI CAA CBA HBA1 108.790 1.50 -FMI CAA CBA HBA2 108.790 1.50 -FMI CGA CBA HBA1 108.586 1.50 -FMI CGA CBA HBA2 108.586 1.50 -FMI HBA1 CBA HBA2 107.505 1.50 -FMI CBA CGA O1A 117.968 3.00 -FMI CBA CGA O2A 117.968 3.00 -FMI O1A CGA O2A 124.063 1.82 -FMI C1B C2B CLB 112.221 2.04 -FMI C1B C2B CMB 111.549 3.00 -FMI C1B C2B C3B 102.847 3.00 -FMI CLB C2B CMB 110.351 1.50 -FMI CLB C2B C3B 110.148 2.99 -FMI CMB C2B C3B 110.007 1.50 -FMI C2B CLB HLB1 109.469 1.50 -FMI C2B CLB HLB2 109.469 1.50 -FMI C2B CLB HLB3 109.469 1.50 -FMI HLB1 CLB HLB2 109.332 1.58 -FMI HLB1 CLB HLB3 109.332 1.58 -FMI HLB2 CLB HLB3 109.332 1.58 -FMI C2B CMB CNB 114.216 2.02 -FMI C2B CMB HMB1 108.630 1.50 -FMI C2B CMB HMB2 108.630 1.50 -FMI CNB CMB HMB1 108.482 1.50 -FMI CNB CMB HMB2 108.482 1.50 -FMI HMB1 CMB HMB2 107.379 1.50 -FMI CMB CNB HNB1 109.575 1.50 -FMI CMB CNB HNB2 109.575 1.50 -FMI CMB CNB HNB3 109.575 1.50 -FMI HNB1 CNB HNB2 109.357 2.19 -FMI HNB1 CNB HNB3 109.357 2.19 -FMI HNB2 CNB HNB3 109.357 2.19 -FMI C4B C3B C2B 109.148 3.00 -FMI C4B C3B OAB 126.517 1.50 -FMI C2B C3B OAB 124.335 1.91 -FMI C1C C2C CMC 126.624 1.50 -FMI C1C C2C C3C 108.632 3.00 -FMI CMC C2C C3C 124.744 3.00 -FMI C2C CMC HMC1 109.572 1.50 -FMI C2C CMC HMC2 109.572 1.50 -FMI C2C CMC HMC3 109.572 1.50 -FMI HMC1 CMC HMC2 109.322 1.87 -FMI HMC1 CMC HMC3 109.322 1.87 -FMI HMC2 CMC HMC3 109.322 1.87 -FMI C4C C3C C2C 108.632 3.00 -FMI C4C C3C CAC 125.476 3.00 -FMI C2C C3C CAC 125.891 1.50 -FMI C3C CAC CBC 112.705 1.50 -FMI C3C CAC HAC1 109.068 1.50 -FMI C3C CAC HAC2 109.068 1.50 -FMI CBC CAC HAC1 108.996 1.50 -FMI CBC CAC HAC2 108.996 1.50 -FMI HAC1 CAC HAC2 107.849 1.50 -FMI CAC CBC HBC1 109.532 1.50 -FMI CAC CBC HBC2 109.532 1.50 -FMI CAC CBC HBC3 109.532 1.50 -FMI HBC1 CBC HBC2 109.323 2.47 -FMI HBC1 CBC HBC3 109.323 2.47 -FMI HBC2 CBC HBC3 109.323 2.47 -FMI C1D C2D CMD 126.624 1.50 -FMI C1D C2D C3D 108.632 3.00 -FMI CMD C2D C3D 124.744 3.00 -FMI C2D CMD HMD1 109.572 1.50 -FMI C2D CMD HMD2 109.572 1.50 -FMI C2D CMD HMD3 109.572 1.50 -FMI HMD1 CMD HMD2 109.322 1.87 -FMI HMD1 CMD HMD3 109.322 1.87 -FMI HMD2 CMD HMD3 109.322 1.87 -FMI C4D C3D C2D 108.632 3.00 -FMI C4D C3D CAD 125.377 3.00 -FMI C2D C3D CAD 125.990 1.50 -FMI C3D CAD CBD 113.932 3.00 -FMI C3D CAD HAD1 109.001 1.50 -FMI C3D CAD HAD2 109.001 1.50 -FMI CBD CAD HAD1 108.631 1.50 -FMI CBD CAD HAD2 108.631 1.50 -FMI HAD1 CAD HAD2 107.419 2.31 -FMI CAD CBD CGD 114.716 3.00 -FMI CAD CBD HBD1 108.790 1.50 -FMI CAD CBD HBD2 108.790 1.50 -FMI CGD CBD HBD1 108.586 1.50 -FMI CGD CBD HBD2 108.586 1.50 -FMI HBD1 CBD HBD2 107.505 1.50 -FMI CBD CGD O1D 117.968 3.00 -FMI CBD CGD O2D 117.968 3.00 -FMI O1D CGD O2D 124.063 1.82 -FMI ND FE NC 89.772 6.92 -FMI ND FE NA 89.772 6.92 -FMI ND FE NB 172.479 12.514 -FMI NC FE NA 172.479 12.514 -FMI NC FE NB 89.772 6.92 -FMI NA FE NB 89.772 6.92 +FMI FE NA C1A 127.3755 5.0 +FMI FE NA C4A 127.3755 5.0 +FMI FE NB C1B 126.8525 5.0 +FMI FE NB C4B 126.8525 5.0 +FMI FE NC C1C 127.3755 5.0 +FMI FE NC C4C 127.3755 5.0 +FMI FE ND C4D 127.3755 5.0 +FMI FE ND C1D 127.3755 5.0 +FMI C1A NA C4A 105.249 3.00 +FMI C1B NB C4B 106.295 3.00 +FMI C1C NC C4C 105.249 3.00 +FMI C4D ND C1D 105.249 3.00 +FMI NA C1A CHA 122.751 3.00 +FMI NA C1A C2A 108.743 1.50 +FMI CHA C1A C2A 128.506 3.00 +FMI C1A CHA C4D 124.237 3.00 +FMI C1A CHA HHA 117.882 3.00 +FMI C4D CHA HHA 117.882 3.00 +FMI ND C4D CHA 122.751 3.00 +FMI ND C4D C3D 108.743 1.50 +FMI CHA C4D C3D 128.506 3.00 +FMI NB C1B CHB 123.805 1.50 +FMI NB C1B C2B 112.653 1.50 +FMI CHB C1B C2B 123.542 3.00 +FMI C1B CHB C4A 126.159 3.00 +FMI C1B CHB HHB 116.964 1.50 +FMI C4A CHB HHB 116.878 3.00 +FMI NA C4A CHB 122.751 3.00 +FMI NA C4A C3A 108.743 1.50 +FMI CHB C4A C3A 128.506 3.00 +FMI NC C1C CHC 122.751 3.00 +FMI NC C1C C2C 108.743 1.50 +FMI CHC C1C C2C 128.506 3.00 +FMI C1C CHC C4B 128.448 1.50 +FMI C1C CHC HHC 116.610 3.00 +FMI C4B CHC HHC 114.942 3.00 +FMI NB C4B CHC 127.878 1.83 +FMI NB C4B C3B 110.526 1.50 +FMI CHC C4B C3B 121.595 1.50 +FMI ND C1D CHD 122.751 3.00 +FMI ND C1D C2D 108.743 1.50 +FMI CHD C1D C2D 128.506 3.00 +FMI C1D CHD C4C 124.237 3.00 +FMI C1D CHD HHD 117.882 3.00 +FMI C4C CHD HHD 117.882 3.00 +FMI NC C4C CHD 122.751 3.00 +FMI NC C4C C3C 108.743 1.50 +FMI CHD C4C C3C 128.506 3.00 +FMI C1A C2A CAA 125.377 3.00 +FMI C1A C2A C3A 108.632 3.00 +FMI CAA C2A C3A 125.990 1.50 +FMI C2A CAA CBA 113.932 3.00 +FMI C2A CAA HAA1 109.001 1.50 +FMI C2A CAA HAA2 109.001 1.50 +FMI CBA CAA HAA1 108.631 1.50 +FMI CBA CAA HAA2 108.631 1.50 +FMI HAA1 CAA HAA2 107.419 2.31 +FMI C4A C3A C2A 108.632 3.00 +FMI C4A C3A CMA 126.624 1.50 +FMI C2A C3A CMA 124.744 3.00 +FMI C3A CMA HMA1 109.572 1.50 +FMI C3A CMA HMA2 109.572 1.50 +FMI C3A CMA HMA3 109.572 1.50 +FMI HMA1 CMA HMA2 109.322 1.87 +FMI HMA1 CMA HMA3 109.322 1.87 +FMI HMA2 CMA HMA3 109.322 1.87 +FMI CAA CBA CGA 114.716 3.00 +FMI CAA CBA HBA1 108.790 1.50 +FMI CAA CBA HBA2 108.790 1.50 +FMI CGA CBA HBA1 108.586 1.50 +FMI CGA CBA HBA2 108.586 1.50 +FMI HBA1 CBA HBA2 107.505 1.50 +FMI CBA CGA O1A 117.968 3.00 +FMI CBA CGA O2A 117.968 3.00 +FMI O1A CGA O2A 124.063 1.82 +FMI C1B C2B CLB 112.221 2.04 +FMI C1B C2B CMB 111.549 3.00 +FMI C1B C2B C3B 102.847 3.00 +FMI CLB C2B CMB 110.351 1.50 +FMI CLB C2B C3B 110.148 2.99 +FMI CMB C2B C3B 110.007 1.50 +FMI C2B CLB HLB1 109.469 1.50 +FMI C2B CLB HLB2 109.469 1.50 +FMI C2B CLB HLB3 109.469 1.50 +FMI HLB1 CLB HLB2 109.332 1.58 +FMI HLB1 CLB HLB3 109.332 1.58 +FMI HLB2 CLB HLB3 109.332 1.58 +FMI C2B CMB CNB 114.216 2.02 +FMI C2B CMB HMB1 108.630 1.50 +FMI C2B CMB HMB2 108.630 1.50 +FMI CNB CMB HMB1 108.482 1.50 +FMI CNB CMB HMB2 108.482 1.50 +FMI HMB1 CMB HMB2 107.379 1.50 +FMI CMB CNB HNB1 109.575 1.50 +FMI CMB CNB HNB2 109.575 1.50 +FMI CMB CNB HNB3 109.575 1.50 +FMI HNB1 CNB HNB2 109.357 2.19 +FMI HNB1 CNB HNB3 109.357 2.19 +FMI HNB2 CNB HNB3 109.357 2.19 +FMI C4B C3B C2B 109.148 3.00 +FMI C4B C3B OAB 126.517 1.50 +FMI C2B C3B OAB 124.335 1.91 +FMI C1C C2C CMC 126.624 1.50 +FMI C1C C2C C3C 108.632 3.00 +FMI CMC C2C C3C 124.744 3.00 +FMI C2C CMC HMC1 109.572 1.50 +FMI C2C CMC HMC2 109.572 1.50 +FMI C2C CMC HMC3 109.572 1.50 +FMI HMC1 CMC HMC2 109.322 1.87 +FMI HMC1 CMC HMC3 109.322 1.87 +FMI HMC2 CMC HMC3 109.322 1.87 +FMI C4C C3C C2C 108.632 3.00 +FMI C4C C3C CAC 125.476 3.00 +FMI C2C C3C CAC 125.891 1.50 +FMI C3C CAC CBC 112.705 1.50 +FMI C3C CAC HAC1 109.068 1.50 +FMI C3C CAC HAC2 109.068 1.50 +FMI CBC CAC HAC1 108.996 1.50 +FMI CBC CAC HAC2 108.996 1.50 +FMI HAC1 CAC HAC2 107.849 1.50 +FMI CAC CBC HBC1 109.532 1.50 +FMI CAC CBC HBC2 109.532 1.50 +FMI CAC CBC HBC3 109.532 1.50 +FMI HBC1 CBC HBC2 109.323 2.47 +FMI HBC1 CBC HBC3 109.323 2.47 +FMI HBC2 CBC HBC3 109.323 2.47 +FMI C1D C2D CMD 126.624 1.50 +FMI C1D C2D C3D 108.632 3.00 +FMI CMD C2D C3D 124.744 3.00 +FMI C2D CMD HMD1 109.572 1.50 +FMI C2D CMD HMD2 109.572 1.50 +FMI C2D CMD HMD3 109.572 1.50 +FMI HMD1 CMD HMD2 109.322 1.87 +FMI HMD1 CMD HMD3 109.322 1.87 +FMI HMD2 CMD HMD3 109.322 1.87 +FMI C4D C3D C2D 108.632 3.00 +FMI C4D C3D CAD 125.377 3.00 +FMI C2D C3D CAD 125.990 1.50 +FMI C3D CAD CBD 113.932 3.00 +FMI C3D CAD HAD1 109.001 1.50 +FMI C3D CAD HAD2 109.001 1.50 +FMI CBD CAD HAD1 108.631 1.50 +FMI CBD CAD HAD2 108.631 1.50 +FMI HAD1 CAD HAD2 107.419 2.31 +FMI CAD CBD CGD 114.716 3.00 +FMI CAD CBD HBD1 108.790 1.50 +FMI CAD CBD HBD2 108.790 1.50 +FMI CGD CBD HBD1 108.586 1.50 +FMI CGD CBD HBD2 108.586 1.50 +FMI HBD1 CBD HBD2 107.505 1.50 +FMI CBD CGD O1D 117.968 3.00 +FMI CBD CGD O2D 117.968 3.00 +FMI O1D CGD O2D 124.063 1.82 +FMI ND FE NC 89.77 6.92 +FMI ND FE NA 89.77 6.92 +FMI ND FE NB 172.48 12.51 +FMI NC FE NA 172.48 12.51 +FMI NC FE NB 89.77 6.92 +FMI NA FE NB 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -540,66 +547,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FMI const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -FMI const_49 C3A C4A NA C1A 0.000 0.0 1 -FMI sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 -FMI sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 -FMI const_23 NC C1C C2C C3C 0.000 0.0 1 -FMI const_26 CHC C1C C2C CMC 0.000 0.0 1 -FMI sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 -FMI sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 -FMI sp2_sp2_17 C2B C3B C4B NB 0.000 5.0 1 -FMI sp2_sp2_20 OAB C3B C4B CHC 0.000 5.0 1 -FMI sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -FMI sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 -FMI const_45 ND C1D C2D C3D 0.000 0.0 1 -FMI const_48 CHD C1D C2D CMD 0.000 0.0 1 -FMI sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 -FMI sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 -FMI const_31 C2C C3C C4C NC 0.000 0.0 1 -FMI const_34 CAC C3C C4C CHD 0.000 0.0 1 -FMI sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 -FMI const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -FMI const_10 CAA C2A C3A CMA 0.000 0.0 1 -FMI sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -FMI sp2_sp3_19 C4A C3A CMA HMA1 150.000 20.0 6 -FMI sp2_sp2_51 C3B C4B NB C1B 0.000 5.0 1 -FMI sp2_sp2_15 C2B C1B NB C4B 0.000 5.0 1 -FMI sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -FMI sp3_sp3_13 CMB C2B CLB HLB1 60.000 10.0 3 -FMI sp3_sp3_22 CLB C2B CMB CNB 60.000 10.0 3 -FMI sp2_sp3_11 OAB C3B C2B CLB -60.000 20.0 6 -FMI sp3_sp3_28 C2B CMB CNB HNB1 180.000 10.0 3 -FMI const_21 C2C C1C NC C4C 0.000 0.0 1 -FMI const_53 C3C C4C NC C1C 0.000 0.0 1 -FMI sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 -FMI const_27 C1C C2C C3C C4C 0.000 0.0 1 -FMI const_30 CMC C2C C3C CAC 0.000 0.0 1 -FMI sp2_sp3_38 C4C C3C CAC CBC -90.000 20.0 6 -FMI sp3_sp3_37 C3C CAC CBC HBC1 180.000 10.0 3 -FMI sp2_sp3_43 C1D C2D CMD HMD1 150.000 20.0 6 -FMI const_41 C1D C2D C3D C4D 0.000 0.0 1 -FMI const_44 CMD C2D C3D CAD 0.000 0.0 1 -FMI sp2_sp3_50 C4D C3D CAD CBD -90.000 20.0 6 -FMI sp3_sp3_46 C3D CAD CBD CGD 180.000 10.0 3 -FMI sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 -FMI const_55 C2D C1D ND C4D 0.000 0.0 1 -FMI const_35 C3D C4D ND C1D 0.000 0.0 1 -FMI const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -FMI const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -FMI sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -FMI sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -FMI sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -FMI sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -FMI const_37 C2D C3D C4D ND 0.000 0.0 1 -FMI const_40 CAD C3D C4D CHA 0.000 0.0 1 -FMI sp2_sp3_5 CHB C1B C2B CLB -60.000 20.0 6 -FMI sp2_sp2_65 C2B C1B CHB C4A 180.000 5.0 2 -FMI sp2_sp2_68 NB C1B CHB HHB 180.000 5.0 2 -FMI sp2_sp2_69 C3A C4A CHB C1B 180.000 5.0 2 -FMI sp2_sp2_72 NA C4A CHB HHB 180.000 5.0 2 -FMI const_11 C2A C3A C4A NA 0.000 0.0 1 -FMI const_14 CMA C3A C4A CHB 0.000 0.0 1 +FMI const_0 CHA C1A NA C4A 180.000 0.0 1 +FMI const_1 CHB C4A NA C1A 180.000 0.0 1 +FMI sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +FMI const_2 CHC C1C C2C CMC 0.000 0.0 1 +FMI sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +FMI sp2_sp2_3 OAB C3B C4B CHC 0.000 5.0 1 +FMI sp2_sp2_4 ND C1D CHD C4C 0.000 5.0 2 +FMI const_3 CHD C1D C2D CMD 0.000 0.0 1 +FMI sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +FMI const_4 CAC C3C C4C CHD 0.000 0.0 1 +FMI sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +FMI const_5 CAA C2A C3A CMA 0.000 0.0 1 +FMI sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +FMI sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +FMI sp2_sp2_6 CHC C4B NB C1B 180.000 5.0 1 +FMI sp2_sp2_7 CHB C1B NB C4B 180.000 5.0 1 +FMI sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +FMI sp3_sp3_2 CMB C2B CLB HLB1 60.000 10.0 3 +FMI sp3_sp3_3 CLB C2B CMB CNB 60.000 10.0 3 +FMI sp2_sp3_4 OAB C3B C2B CLB -60.000 20.0 6 +FMI sp3_sp3_4 C2B CMB CNB HNB1 180.000 10.0 3 +FMI const_6 CHC C1C NC C4C 180.000 0.0 1 +FMI const_7 CHD C4C NC C1C 180.000 0.0 1 +FMI sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +FMI const_8 CMC C2C C3C CAC 0.000 0.0 1 +FMI sp2_sp3_6 C4C C3C CAC CBC -90.000 20.0 6 +FMI sp3_sp3_5 C3C CAC CBC HBC1 180.000 10.0 3 +FMI sp2_sp3_7 C1D C2D CMD HMD1 150.000 20.0 6 +FMI const_9 CMD C2D C3D CAD 0.000 0.0 1 +FMI sp2_sp3_8 C4D C3D CAD CBD -90.000 20.0 6 +FMI sp3_sp3_6 C3D CAD CBD CGD 180.000 10.0 3 +FMI sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +FMI const_10 CHD C1D ND C4D 180.000 0.0 1 +FMI const_11 CHA C4D ND C1D 180.000 0.0 1 +FMI const_12 CHA C1A C2A CAA 0.000 0.0 1 +FMI sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 +FMI sp2_sp2_9 ND C4D CHA C1A 0.000 5.0 2 +FMI const_13 CAD C3D C4D CHA 0.000 0.0 1 +FMI sp2_sp3_10 CHB C1B C2B CLB -60.000 20.0 6 +FMI sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +FMI sp2_sp2_11 NA C4A CHB C1B 0.000 5.0 2 +FMI const_14 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -616,6 +605,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +FMI plan-13 FE 0.060 +FMI plan-13 NA 0.060 +FMI plan-13 C1A 0.060 +FMI plan-13 C4A 0.060 +FMI plan-14 FE 0.060 +FMI plan-14 NB 0.060 +FMI plan-14 C1B 0.060 +FMI plan-14 C4B 0.060 +FMI plan-15 FE 0.060 +FMI plan-15 NC 0.060 +FMI plan-15 C1C 0.060 +FMI plan-15 C4C 0.060 +FMI plan-16 FE 0.060 +FMI plan-16 ND 0.060 +FMI plan-16 C4D 0.060 +FMI plan-16 C1D 0.060 FMI plan-1 C1A 0.020 FMI plan-1 C2A 0.020 FMI plan-1 C3A 0.020 @@ -711,14 +716,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FMI acedrg 289 "dictionary generator" -FMI acedrg_database 12 "data source" -FMI rdkit 2019.09.1 "Chemoinformatics tool" -FMI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FMI servalcat 0.4.62 'optimization tool' +FMI acedrg 311 'dictionary generator' +FMI 'acedrg_database' 12 'data source' +FMI rdkit 2019.09.1 'Chemoinformatics tool' +FMI servalcat 0.4.93 'optimization tool' +FMI metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FNE.cif b/f/FNE.cif index c6623d17cf..51ed4e417a 100644 --- a/f/FNE.cif +++ b/f/FNE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FNE FNE (MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI) NON-POLYMER 7 7 . data_comp_FNE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,15 +20,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FNE NI NI NI NI 4.00 29.659 45.781 3.281 -FNE FE FE FE FE 10.00 26.008 47.594 5.023 -FNE C1 C1 C C -2 25.251 46.153 5.815 -FNE C2 C2 C C -2 24.560 48.636 5.329 -FNE C3 C3 C C -2 25.423 47.107 3.381 -FNE O1 O1 O O 0 24.658 45.028 6.434 -FNE O2 O2 O O 0 23.428 49.449 5.569 -FNE O3 O3 O O 0 24.967 46.728 2.097 -FNE S4 S4 S S -2 28.045 46.499 4.739 +FNE NI NI NI NI 2.00 29.347 46.517 6.189 +FNE FE FE FE FE 8.00 25.846 46.998 4.870 +FNE C1 C1 C C -2 24.897 45.892 6.240 +FNE C2 C2 C C -2 24.825 48.611 5.465 +FNE C3 C3 C C -2 25.078 47.189 3.033 +FNE O1 O1 O O 0 24.318 45.218 7.076 +FNE O2 O2 O O 0 24.202 49.596 5.827 +FNE O3 O3 O O 0 24.610 47.306 1.912 +FNE S4 S4 S S -2 27.845 48.063 5.413 loop_ _chem_comp_tree.comp_id @@ -70,14 +69,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FNE NI S4 SING n 2.29 0.1 2.29 0.1 -FNE FE C1 SING n 1.81 0.02 1.81 0.02 -FNE FE C2 SING n 1.81 0.02 1.81 0.02 -FNE FE C3 SING n 1.81 0.02 1.81 0.02 -FNE FE S4 SING n 2.33 0.02 2.33 0.02 -FNE C1 O1 DOUBLE n 1.414 0.0200 1.414 0.0200 -FNE C2 O2 DOUBLE n 1.414 0.0200 1.414 0.0200 -FNE C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +FNE NI S4 SINGLE n 2.29 0.2 2.29 0.2 +FNE FE C1 SINGLE n 2.0 0.13 2.0 0.13 +FNE FE C2 SINGLE n 2.0 0.13 2.0 0.13 +FNE FE C3 SINGLE n 2.0 0.13 2.0 0.13 +FNE FE S4 SINGLE n 2.33 0.04 2.33 0.04 +FNE C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +FNE C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +FNE C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -86,23 +85,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FNE FE C1 O1 180.00 5.0 -FNE FE C2 O2 180.00 5.0 -FNE FE C3 O3 180.00 5.0 -FNE C1 FE C2 92.711 2.214 -FNE C1 FE C3 92.711 2.214 -FNE C1 FE S4 91.957 4.378 -FNE C2 FE C3 92.711 2.214 -FNE C2 FE S4 170.939 5.127 -FNE C3 FE S4 91.957 4.378 +FNE NI S4 FE 109.47 5.0 +FNE FE C1 O1 180.00 5.0 +FNE FE C2 O2 180.00 5.0 +FNE FE C3 O3 180.00 5.0 +FNE C1 FE C2 90.0 5.0 +FNE C1 FE C3 120.0 5.0 +FNE C1 FE S4 120.0 5.0 +FNE C2 FE C3 90.0 5.0 +FNE C2 FE S4 90.0 5.0 +FNE C3 FE S4 120.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FNE acedrg 295 'dictionary generator' +FNE acedrg 311 'dictionary generator' FNE 'acedrg_database' 12 'data source' FNE rdkit 2019.09.1 'Chemoinformatics tool' -FNE servalcat 0.4.76 'optimization tool' -FNE metalCoord 0.1.30 'metal coordination analysis' +FNE servalcat 0.4.93 'optimization tool' +FNE metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FS0.cif b/f/FS0.cif index 79658f56b7..babf7d45ce 100644 --- a/f/FS0.cif +++ b/f/FS0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FS0 FS0 "FE2/S3 CLUSTER" NON-POLYMER 4 3 . data_comp_FS0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,12 +20,12 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FS0 FE1 FE1 FE FE 4.00 -1.408 -3.668 -8.741 -FS0 FE2 FE2 FE FE 5.00 -2.588 -4.198 -10.905 -FS0 S1 S1 S S -2 -0.493 -4.940 -10.399 -FS0 S2 S2 S S -2 -3.664 -3.606 -8.984 -FS0 S5 S5 S S1 -1 -2.443 -2.395 -12.277 -FS0 H1 H1 H HSH1 0 -3.569 -2.012 -12.569 +FS0 FE2 FE2 FE FE 5.00 -2.831 -4.020 -10.990 +FS0 FE1 FE1 FE FE 4.00 -1.157 -3.230 -8.293 +FS0 S1 S1 S S -2 -0.807 -4.743 -9.945 +FS0 S2 S2 S S -2 -3.091 -2.464 -9.195 +FS0 S5 S5 S S1 -1 -2.015 -2.645 -12.685 +FS0 H1 H1 H HSH1 0 -2.953 -2.138 -13.286 loop_ _chem_comp_acedrg.comp_id @@ -47,11 +46,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FS0 S5 FE2 SING n 2.27 0.04 2.27 0.04 -FS0 FE2 S1 SING n 2.28 0.04 2.28 0.04 -FS0 FE2 S2 SING n 2.28 0.04 2.28 0.04 -FS0 S1 FE1 SING n 2.28 0.04 2.28 0.04 -FS0 S2 FE1 SING n 2.27 0.04 2.27 0.04 +FS0 S5 FE2 SINGLE n 2.33 0.1 2.33 0.1 +FS0 FE2 S1 SINGLE n 2.33 0.1 2.33 0.1 +FS0 FE2 S2 SINGLE n 2.33 0.1 2.33 0.1 +FS0 S1 FE1 SINGLE n 2.33 0.1 2.33 0.1 +FS0 S2 FE1 SINGLE n 2.33 0.1 2.33 0.1 FS0 S5 H1 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ @@ -61,25 +60,21 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FS0 FE2 S5 H1 109.47 5.0 -FS0 S1 FE1 S2 109.495 7.609 -FS0 S1 FE2 S5 109.495 7.609 -FS0 S1 FE2 S2 109.495 7.609 -FS0 S5 FE2 S2 109.495 7.609 +FS0 FE2 S5 H1 109.47 5.0 +FS0 FE2 S1 FE1 109.47 5.0 +FS0 FE2 S2 FE1 109.47 5.0 +FS0 S1 FE1 S2 120.0 5.0 +FS0 S5 FE2 S1 101.54 5.0 +FS0 S5 FE2 S2 101.53 5.0 +FS0 S1 FE2 S2 101.54 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FS0 acedrg 290 "dictionary generator" -FS0 acedrg_database 12 "data source" -FS0 rdkit 2019.09.1 "Chemoinformatics tool" -FS0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FS0 servalcat 0.4.62 'optimization tool' +FS0 acedrg 311 'dictionary generator' +FS0 'acedrg_database' 12 'data source' +FS0 rdkit 2019.09.1 'Chemoinformatics tool' +FS0 servalcat 0.4.93 'optimization tool' +FS0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FS1.cif b/f/FS1.cif index 3e6d5e8837..b5f0fb2a1c 100644 --- a/f/FS1.cif +++ b/f/FS1.cif @@ -16,11 +16,11 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -FS1 FE FE FE 0.00 13.8060 -0.3800 2.5830 -FS1 S1 S S -2.00 13.7960 -1.5290 4.6380 +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +FS1 FE FE FE 0.00 13.949 -0.381 2.584 +FS1 S1 S S -2.00 13.653 -1.528 4.637 loop_ _chem_comp_bond.comp_id @@ -31,14 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FS1 FE S1 DOUB 2.340 0.04 2.340 0.04 +FS1 FE S1 DOUB 2.37 0.2 2.37 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FS1 acedrg 300 "dictionary generator" -FS1 acedrg_database 12 "data source" -FS1 rdkit 2019.09.1 "Chemoinformatics tool" -FS1 servalcat 0.4.92 'optimization tool' +FS1 acedrg 311 'dictionary generator' +FS1 'acedrg_database' 12 'data source' +FS1 rdkit 2019.09.1 'Chemoinformatics tool' +FS1 metalCoord 0.1.63 'metal coordination analysis' +FS1 servalcat 0.4.93 'optimization tool' diff --git a/f/FS2.cif b/f/FS2.cif index a871cc37e2..40d5b02732 100644 --- a/f/FS2.cif +++ b/f/FS2.cif @@ -13,21 +13,22 @@ data_comp_FS2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FS2 FE5 FE FE 0.00 18.647 19.718 19.045 -FS2 FE6 FE FE 0.00 16.364 19.195 19.283 -FS2 FE7 FE FE 0.00 15.299 14.053 16.156 -FS2 FE8 FE FE 0.00 15.793 16.887 18.444 -FS2 S5 S S -2.00 16.982 21.234 18.365 -FS2 S6 S S -2.00 17.918 17.482 19.103 -FS2 O8 O O -2.00 15.572 18.647 17.532 -FS2 O9 O O -2.00 14.136 13.724 17.737 -FS2 O1 O O -2.00 15.514 15.953 16.710 +FS2 FE5 FE5 FE FE 0.00 13.921 13.236 17.124 +FS2 FE6 FE6 FE FE 0.00 11.314 12.779 17.270 +FS2 FE7 FE7 FE FE 0.00 9.991 10.462 13.945 +FS2 FE8 FE8 FE FE 0.00 11.581 12.412 14.742 +FS2 S5 S5 S S -2.00 12.460 14.727 18.024 +FS2 S6 S6 S S -2.00 13.018 11.375 16.184 +FS2 O8 O8 O O -2.00 10.218 13.538 15.649 +FS2 O9 O9 O O -1 9.740 10.513 15.908 +FS2 O1 O1 O O -2.00 11.251 11.612 12.939 loop_ _chem_comp_bond.comp_id @@ -38,27 +39,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FS2 FE5 S5 SING 2.33 0.06 2.33 0.06 -FS2 FE5 S6 SING 2.33 0.06 2.33 0.06 -FS2 FE6 S5 SING 2.33 0.04 2.33 0.04 -FS2 FE6 S6 SING 2.33 0.04 2.33 0.04 -FS2 FE6 O8 SING 2.0 0.09 2.0 0.09 -FS2 FE7 O9 SING 1.99 0.13 1.99 0.13 -FS2 FE7 O1 SING 1.99 0.13 1.99 0.13 -FS2 FE8 S6 SING 2.3 0.09 2.3 0.09 -FS2 FE8 O8 SING 1.99 0.13 1.99 0.13 -FS2 FE8 O1 SING 1.99 0.13 1.99 0.13 +FS2 FE5 S5 SING 2.33 0.1 2.33 0.1 +FS2 FE5 S6 SING 2.33 0.1 2.33 0.1 +FS2 FE6 S5 SING 2.33 0.1 2.33 0.1 +FS2 FE6 S6 SING 2.33 0.1 2.33 0.1 +FS2 FE6 O8 SING 2.02 0.1 2.02 0.1 +FS2 FE7 O9 SING 1.98 0.2 1.98 0.2 +FS2 FE7 O1 SING 1.98 0.2 1.98 0.2 +FS2 FE8 S6 SING 2.33 0.1 2.33 0.1 +FS2 FE8 O8 SING 2.02 0.1 2.02 0.1 +FS2 FE8 O1 SING 2.000 0.04 2.000 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FS2 acedrg 302 'dictionary generator' +FS2 acedrg 311 'dictionary generator' FS2 'acedrg_database' 12 'data source' FS2 rdkit 2019.09.1 'Chemoinformatics tool' -FS2 servalcat 0.4.92 'optimization tool' -FS2 metalCoord 0.1.51 'metal coordination analysis' +FS2 metalCoord 0.1.63 'metal coordination analysis' +FS2 servalcat 0.4.95 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -67,11 +68,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FS2 S5 FE5 S6 109.471 5.0 -FS2 S5 FE6 O8 90.0 5.0 -FS2 S5 FE6 S6 119.999 5.0 -FS2 O8 FE6 S6 90.0 5.0 -FS2 O9 FE7 O1 90.0 5.0 -FS2 O8 FE8 O1 90.0 5.0 -FS2 O8 FE8 S6 90.0 5.0 -FS2 O1 FE8 S6 120.001 5.0 +FS2 S5 FE5 S6 120.0 5.0 +FS2 S5 FE6 S6 101.53 5.0 +FS2 S5 FE6 O8 101.54 5.0 +FS2 S6 FE6 O8 101.54 5.0 +FS2 S6 FE8 O8 120.0 5.0 diff --git a/f/FS5.cif b/f/FS5.cif index 3c297ca31d..a51957d2f2 100644 --- a/f/FS5.cif +++ b/f/FS5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FS5 FS5 "IRON/SULFUR PENTA-SULFIDE CONNECTED CLUSTERS" NON-POLYMER 13 13 . data_comp_FS5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,27 +20,27 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FS5 FE6 FE6 FE FE 6.00 8.749 -1.259 -12.234 -FS5 FE7 FE7 FE FE 6.00 10.699 -2.505 -12.781 -FS5 FE8 FE8 FE FE 7.00 11.349 -1.076 -10.972 -FS5 FE5 FE5 FE FE 6.00 11.228 -0.212 -13.371 -FS5 FE4 FE4 FE FE 7.00 17.112 -0.887 -5.156 -FS5 FE9 FE9 FE FE 6.00 16.128 -1.281 -2.914 -FS5 FE2 FE2 FE FE 6.00 15.990 0.965 -3.950 -FS5 FE1 FE1 FE FE 6.00 18.170 0.102 -3.145 -FS5 S8 S8 S S -2 9.758 -2.673 -10.700 -FS5 S6 S6 S S -2 9.561 -1.366 -14.396 -FS5 S7 S7 S S -2 12.808 -1.655 -12.610 -FS5 S5 S5 S S -2 10.076 0.686 -11.629 -FS5 S4 S4 S S -2 14.876 -0.848 -4.769 -FS5 S2 S2 S S -2 16.449 0.641 -1.750 -FS5 S1 S1 S S -2 18.146 -2.132 -3.550 -FS5 S3 S3 S S -2 17.935 1.239 -5.107 -FS5 S13 S13 S S1 -1 17.512 -1.808 -7.203 -FS5 S12 S12 S S2 0 15.814 -2.670 -7.899 -FS5 S11 S11 S S2 0 15.399 -1.850 -9.728 -FS5 S10 S10 S S2 0 14.348 -0.125 -9.395 -FS5 S9 S9 S S1 -1 12.424 -0.635 -9.011 +FS5 FE6 FE6 FE FE 6.00 8.620 -0.979 -12.304 +FS5 FE7 FE7 FE FE 6.00 11.059 -3.163 -13.172 +FS5 FE8 FE8 FE FE 7.00 11.596 -0.898 -10.770 +FS5 FE5 FE5 FE FE 6.00 11.370 0.120 -13.947 +FS5 FE4 FE4 FE FE 7.00 17.266 -1.216 -5.409 +FS5 FE9 FE9 FE FE 6.00 16.897 -1.571 -2.307 +FS5 FE2 FE2 FE FE 6.00 14.972 0.590 -3.704 +FS5 FE1 FE1 FE FE 6.00 18.330 1.149 -3.246 +FS5 S8 S8 S S -2 10.015 -2.484 -11.212 +FS5 S6 S6 S S -2 9.771 -1.548 -14.247 +FS5 S7 S7 S S -2 12.578 -1.457 -12.741 +FS5 S5 S5 S S -2 10.305 0.578 -11.936 +FS5 S4 S4 S S -2 15.504 -1.685 -4.023 +FS5 S2 S2 S S -2 16.482 0.573 -1.882 +FS5 S1 S1 S S -2 18.650 -1.161 -3.597 +FS5 S3 S3 S S -2 16.844 1.002 -5.046 +FS5 S13 S13 S S1 -1 17.704 -2.183 -7.427 +FS5 S12 S12 S S2 0 16.032 -3.100 -8.114 +FS5 S11 S11 S S2 0 15.380 -2.066 -9.756 +FS5 S10 S10 S S2 0 14.627 -0.282 -9.090 +FS5 S9 S9 S S1 -1 12.639 -0.526 -8.777 loop_ _chem_comp_acedrg.comp_id @@ -71,32 +70,32 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FS5 S8 FE6 SING n 2.33 0.1 2.33 0.1 -FS5 S8 FE7 SING n 2.28 0.04 2.28 0.04 -FS5 S8 FE8 SING n 2.28 0.04 2.28 0.04 -FS5 FE6 S6 SING n 2.33 0.1 2.33 0.1 -FS5 FE6 S5 SING n 2.33 0.1 2.33 0.1 -FS5 FE7 S6 SING n 2.27 0.04 2.27 0.04 -FS5 FE7 S7 SING n 2.28 0.04 2.28 0.04 -FS5 S6 FE5 SING n 2.28 0.04 2.28 0.04 -FS5 FE8 S7 SING n 2.27 0.04 2.27 0.04 -FS5 FE8 S5 SING n 2.28 0.04 2.28 0.04 -FS5 FE8 S9 SING n 2.28 0.04 2.28 0.04 -FS5 S7 FE5 SING n 2.27 0.04 2.27 0.04 -FS5 FE5 S5 SING n 2.28 0.04 2.28 0.04 -FS5 FE4 S4 SING n 2.27 0.04 2.27 0.04 -FS5 FE4 S1 SING n 2.28 0.04 2.28 0.04 -FS5 FE4 S3 SING n 2.28 0.04 2.28 0.04 -FS5 FE4 S13 SING n 2.28 0.04 2.28 0.04 -FS5 S4 FE9 SING n 2.28 0.04 2.28 0.04 -FS5 S4 FE2 SING n 2.28 0.04 2.28 0.04 -FS5 FE9 S2 SING n 2.27 0.04 2.27 0.04 -FS5 FE9 S1 SING n 2.28 0.04 2.28 0.04 -FS5 FE2 S2 SING n 2.27 0.04 2.27 0.04 -FS5 FE2 S3 SING n 2.28 0.04 2.28 0.04 -FS5 S2 FE1 SING n 2.28 0.04 2.28 0.04 -FS5 S1 FE1 SING n 2.27 0.04 2.27 0.04 -FS5 S3 FE1 SING n 2.28 0.04 2.28 0.04 +FS5 S8 FE6 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S8 FE7 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S8 FE8 SINGLE n 2.28 0.04 2.28 0.04 +FS5 FE6 S6 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE6 S5 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE7 S6 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE7 S7 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S6 FE5 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE8 S7 SINGLE n 2.27 0.04 2.27 0.04 +FS5 FE8 S5 SINGLE n 2.28 0.04 2.28 0.04 +FS5 FE8 S9 SINGLE n 2.28 0.04 2.28 0.04 +FS5 S7 FE5 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE5 S5 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE4 S4 SINGLE n 2.28 0.04 2.28 0.04 +FS5 FE4 S1 SINGLE n 2.27 0.04 2.27 0.04 +FS5 FE4 S3 SINGLE n 2.28 0.04 2.28 0.04 +FS5 FE4 S13 SINGLE n 2.28 0.04 2.28 0.04 +FS5 S4 FE9 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S4 FE2 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE9 S2 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE9 S1 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE2 S2 SINGLE n 2.33 0.1 2.33 0.1 +FS5 FE2 S3 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S2 FE1 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S1 FE1 SINGLE n 2.33 0.1 2.33 0.1 +FS5 S3 FE1 SINGLE n 2.33 0.1 2.33 0.1 FS5 S13 S12 SINGLE n 2.027 0.0200 2.027 0.0200 FS5 S12 S11 SINGLE n 2.047 0.0200 2.047 0.0200 FS5 S11 S10 SINGLE n 2.047 0.0200 2.047 0.0200 @@ -109,41 +108,65 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +FS5 FE6 S8 FE7 109.47 5.0 +FS5 FE6 S8 FE8 109.47 5.0 +FS5 FE6 S6 FE7 109.47 5.0 +FS5 FE6 S6 FE5 109.47 5.0 +FS5 FE6 S5 FE8 109.47 5.0 +FS5 FE6 S5 FE5 109.47 5.0 +FS5 FE7 S8 FE8 109.47 5.0 +FS5 FE7 S6 FE5 109.47 5.0 +FS5 FE7 S7 FE8 109.47 5.0 +FS5 FE7 S7 FE5 109.47 5.0 +FS5 FE8 S7 FE5 109.47 5.0 +FS5 FE8 S5 FE5 109.47 5.0 FS5 FE8 S9 S10 109.47 5.0 +FS5 FE4 S4 FE9 109.47 5.0 +FS5 FE4 S4 FE2 109.47 5.0 +FS5 FE4 S1 FE9 109.47 5.0 +FS5 FE4 S1 FE1 109.47 5.0 +FS5 FE4 S3 FE2 109.47 5.0 +FS5 FE4 S3 FE1 109.47 5.0 FS5 FE4 S13 S12 109.47 5.0 +FS5 FE9 S4 FE2 109.47 5.0 +FS5 FE9 S2 FE2 109.47 5.0 +FS5 FE9 S2 FE1 109.47 5.0 +FS5 FE9 S1 FE1 109.47 5.0 +FS5 FE2 S2 FE1 109.47 5.0 +FS5 FE2 S3 FE1 109.47 5.0 FS5 S13 S12 S11 107.820 3.00 FS5 S12 S11 S10 107.252 2.00 FS5 S11 S10 S9 107.820 3.00 -FS5 S2 FE1 S1 109.495 7.609 -FS5 S2 FE1 S3 109.495 7.609 -FS5 S1 FE1 S3 109.495 7.609 -FS5 S4 FE2 S2 109.495 7.609 -FS5 S4 FE2 S3 109.495 7.609 -FS5 S2 FE2 S3 109.495 7.609 -FS5 S13 FE4 S4 109.495 7.609 -FS5 S13 FE4 S1 109.495 7.609 -FS5 S13 FE4 S3 109.495 7.609 -FS5 S4 FE4 S1 109.495 7.609 -FS5 S4 FE4 S3 109.495 7.609 -FS5 S1 FE4 S3 109.495 7.609 -FS5 S6 FE5 S7 109.495 7.609 -FS5 S6 FE5 S5 109.495 7.609 -FS5 S7 FE5 S5 109.495 7.609 -FS5 S8 FE6 S6 119.999 5.0 -FS5 S8 FE6 S5 90.0 5.0 -FS5 S6 FE6 S5 90.0 5.0 -FS5 S8 FE7 S6 109.495 7.609 -FS5 S8 FE7 S7 109.495 7.609 -FS5 S6 FE7 S7 109.495 7.609 -FS5 S8 FE8 S7 109.495 7.609 -FS5 S8 FE8 S5 109.495 7.609 -FS5 S8 FE8 S9 109.495 7.609 -FS5 S7 FE8 S5 109.495 7.609 -FS5 S7 FE8 S9 109.495 7.609 -FS5 S5 FE8 S9 109.495 7.609 -FS5 S4 FE9 S2 109.495 7.609 -FS5 S4 FE9 S1 109.495 7.609 -FS5 S2 FE9 S1 109.495 7.609 +FS5 S2 FE1 S1 101.53 5.0 +FS5 S2 FE1 S3 101.54 5.0 +FS5 S1 FE1 S3 101.54 5.0 +FS5 S4 FE2 S2 101.54 5.0 +FS5 S4 FE2 S3 101.54 5.0 +FS5 S2 FE2 S3 101.53 5.0 +FS5 S4 FE4 S1 109.5 7.61 +FS5 S4 FE4 S3 109.5 7.61 +FS5 S4 FE4 S13 109.5 7.61 +FS5 S1 FE4 S3 109.5 7.61 +FS5 S1 FE4 S13 109.5 7.61 +FS5 S3 FE4 S13 109.5 7.61 +FS5 S6 FE5 S7 101.54 5.0 +FS5 S6 FE5 S5 101.53 5.0 +FS5 S7 FE5 S5 101.54 5.0 +FS5 S8 FE6 S6 101.53 5.0 +FS5 S8 FE6 S5 101.54 5.0 +FS5 S6 FE6 S5 101.54 5.0 +FS5 S8 FE7 S6 101.53 5.0 +FS5 S8 FE7 S7 101.54 5.0 +FS5 S6 FE7 S7 101.54 5.0 +FS5 S8 FE8 S7 109.5 7.61 +FS5 S8 FE8 S5 109.5 7.61 +FS5 S8 FE8 S9 109.5 7.61 +FS5 S7 FE8 S5 109.5 7.61 +FS5 S7 FE8 S9 109.5 7.61 +FS5 S5 FE8 S9 109.5 7.61 +FS5 S4 FE9 S2 120.0 5.0 +FS5 S4 FE9 S1 120.0 5.0 +FS5 S2 FE9 S1 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -155,22 +178,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FS5 sp3_sp3_2 S9 S10 S11 S12 180.000 10.0 3 -FS5 sp3_sp3_1 S10 S11 S12 S13 180.000 10.0 3 +FS5 sp3_sp3_1 S9 S10 S11 S12 180.000 10.0 3 +FS5 sp3_sp3_2 S10 S11 S12 S13 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FS5 acedrg 290 "dictionary generator" -FS5 acedrg_database 12 "data source" -FS5 rdkit 2019.09.1 "Chemoinformatics tool" -FS5 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FS5 servalcat 0.4.62 'optimization tool' +FS5 acedrg 311 'dictionary generator' +FS5 'acedrg_database' 12 'data source' +FS5 rdkit 2019.09.1 'Chemoinformatics tool' +FS5 servalcat 0.4.93 'optimization tool' +FS5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FSO.cif b/f/FSO.cif index 0d51f0b74d..6fd9867a70 100644 --- a/f/FSO.cif +++ b/f/FSO.cif @@ -13,22 +13,23 @@ data_comp_FSO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FSO FE5 FE FE 0.00 53.849 29.939 13.103 -FSO FE6 FE FE 0.00 53.494 27.536 12.952 -FSO FE7 FE FE 0.00 53.647 31.120 16.193 -FSO FE8 FE FE 0.00 51.340 28.678 14.622 -FSO S5 S S -2.00 55.232 28.401 14.222 -FSO S6 S S -2.00 51.803 29.021 12.393 -FSO S7 S S -2.00 49.991 30.541 14.624 -FSO O8 O O -2.00 52.509 27.061 14.624 -FSO O9 O O -2.00 52.490 29.511 16.017 -FSO O10 O O -2.00 53.516 31.430 14.232 +FSO FE5 FE5 FE FE 0.00 53.851 30.112 13.049 +FSO FE6 FE6 FE FE 0.00 53.340 27.487 13.257 +FSO FE7 FE7 FE FE 0.00 53.620 30.985 16.294 +FSO FE8 FE8 FE FE 0.00 51.339 28.630 14.599 +FSO S5 S5 S S -2.00 55.297 28.536 13.968 +FSO S6 S6 S S -2.00 51.906 29.042 12.346 +FSO S7 S7 S S -2.00 50.109 30.573 14.553 +FSO O8 O8 O O -2.00 52.434 26.838 14.708 +FSO O9 O9 O O -2.00 52.457 29.388 16.061 +FSO O10 O10 O O -2.00 53.417 31.415 14.361 loop_ _chem_comp_bond.comp_id @@ -42,9 +43,9 @@ _chem_comp_bond.value_dist_esd FSO FE5 S5 SING 2.33 0.06 2.33 0.06 FSO FE5 S6 SING 2.33 0.06 2.33 0.06 FSO FE5 O10 SING 1.9 0.1 1.9 0.1 -FSO FE6 S5 SING 2.33 0.04 2.33 0.04 -FSO FE6 S6 SING 2.33 0.04 2.33 0.04 -FSO FE6 O8 SING 2.0 0.09 2.0 0.09 +FSO FE6 S5 SING 2.33 0.06 2.33 0.06 +FSO FE6 S6 SING 2.33 0.06 2.33 0.06 +FSO FE6 O8 SING 1.9 0.1 1.9 0.1 FSO FE7 O9 SING 1.99 0.13 1.99 0.13 FSO FE7 O10 SING 1.99 0.13 1.99 0.13 FSO FE8 S6 SING 2.3 0.09 2.3 0.09 @@ -57,11 +58,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FSO acedrg 302 'dictionary generator' +FSO acedrg 311 'dictionary generator' FSO 'acedrg_database' 12 'data source' FSO rdkit 2019.09.1 'Chemoinformatics tool' -FSO servalcat 0.4.92 'optimization tool' -FSO metalCoord 0.1.51 'metal coordination analysis' +FSO metalCoord 0.1.63 'metal coordination analysis' +FSO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -70,16 +71,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FSO S5 FE5 S6 109.471 5.0 -FSO S5 FE5 O10 109.471 5.0 -FSO S6 FE5 O10 109.471 5.0 -FSO O8 FE6 S5 90.0 5.0 -FSO O8 FE6 S6 90.0 5.0 -FSO S5 FE6 S6 119.999 5.0 -FSO O9 FE7 O10 90.0 5.0 -FSO O8 FE8 O9 90.0 5.0 -FSO O8 FE8 S7 180.0 5.0 -FSO O8 FE8 S6 90.0 5.0 -FSO O9 FE8 S7 90.0 5.0 -FSO O9 FE8 S6 120.001 5.0 -FSO S7 FE8 S6 90.0 5.0 +FSO S5 FE5 S6 109.47 5.0 +FSO S5 FE5 O10 109.47 5.0 +FSO S6 FE5 O10 109.47 5.0 +FSO O8 FE6 S5 109.47 5.0 +FSO O8 FE6 S6 109.47 5.0 +FSO S5 FE6 S6 109.47 5.0 +FSO O9 FE7 O10 90.0 5.0 +FSO O8 FE8 O9 90.0 5.0 +FSO O8 FE8 S7 180.0 5.0 +FSO O8 FE8 S6 90.0 5.0 +FSO O9 FE8 S7 90.0 5.0 +FSO O9 FE8 S6 120.0 5.0 +FSO S7 FE8 S6 90.0 5.0 diff --git a/f/FSX.cif b/f/FSX.cif index ed4a8a0e9e..ef2b31b76d 100644 --- a/f/FSX.cif +++ b/f/FSX.cif @@ -13,22 +13,23 @@ data_comp_FSX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FSX FE1 FE FE 0.00 37.501 44.030 9.002 -FSX FE2 FE FE 0.00 40.537 45.176 7.494 -FSX FE3 FE FE 0.00 38.878 42.596 10.671 -FSX FE4 FE FE 0.00 40.252 41.936 8.516 -FSX O1 O O -2.00 40.725 45.884 9.377 -FSX S2 S S -2.00 38.078 44.665 11.163 -FSX S3 S S -2.00 37.946 41.761 8.760 -FSX S4 S S -2.00 41.154 42.674 10.529 -FSX O24 O O -2.00 40.651 43.190 7.146 -FSX O12 O O -2.00 38.540 45.016 7.754 +FSX FE1 FE1 FE FE 0.00 37.529 44.069 9.001 +FSX FE2 FE2 FE FE 0.00 40.230 45.060 7.674 +FSX FE3 FE3 FE FE 0.00 38.861 42.563 10.683 +FSX FE4 FE4 FE FE 0.00 40.315 42.014 8.570 +FSX O1 O1 O O -1 40.860 45.613 9.187 +FSX S2 S2 S S -2.00 38.179 44.680 11.148 +FSX S3 S3 S S -2.00 38.003 41.813 8.703 +FSX S4 S4 S S -2.00 41.141 42.477 10.694 +FSX O24 O24 O O -2.00 40.760 43.438 7.393 +FSX O12 O12 O O -2.00 38.501 45.093 7.730 loop_ _chem_comp_bond.comp_id @@ -42,9 +43,9 @@ _chem_comp_bond.value_dist_esd FSX FE1 S2 SING 2.33 0.06 2.33 0.06 FSX FE1 S3 SING 2.33 0.06 2.33 0.06 FSX FE1 O12 SING 1.9 0.1 1.9 0.1 -FSX FE2 O1 SING 2.02 0.1 2.02 0.1 -FSX FE2 O24 SING 2.02 0.1 2.02 0.1 -FSX FE2 O12 SING 2.02 0.1 2.02 0.1 +FSX FE2 O1 SING 1.73 0.06 1.73 0.06 +FSX FE2 O24 SING 1.73 0.06 1.73 0.06 +FSX FE2 O12 SING 1.73 0.06 1.73 0.06 FSX FE3 S2 SING 2.27 0.04 2.27 0.04 FSX FE3 S3 SING 2.28 0.04 2.28 0.04 FSX FE3 S4 SING 2.28 0.04 2.28 0.04 @@ -57,11 +58,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FSX acedrg 302 'dictionary generator' +FSX acedrg 311 'dictionary generator' FSX 'acedrg_database' 12 'data source' FSX rdkit 2019.09.1 'Chemoinformatics tool' -FSX servalcat 0.4.92 'optimization tool' -FSX metalCoord 0.1.51 'metal coordination analysis' +FSX metalCoord 0.1.63 'metal coordination analysis' +FSX servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -70,15 +71,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FSX O12 FE1 S3 109.471 5.0 -FSX O12 FE1 S2 109.471 5.0 -FSX S3 FE1 S2 109.471 5.0 -FSX O12 FE2 O1 90.0 5.0 -FSX O12 FE2 O24 90.0 5.0 -FSX O1 FE2 O24 119.999 5.0 -FSX S3 FE3 S2 109.495 7.609 -FSX S3 FE3 S4 109.495 7.609 -FSX S2 FE3 S4 109.495 7.609 -FSX S3 FE4 O24 109.471 5.0 -FSX S3 FE4 S4 109.471 5.0 -FSX O24 FE4 S4 109.471 5.0 +FSX O12 FE1 S3 109.47 5.0 +FSX O12 FE1 S2 109.47 5.0 +FSX S3 FE1 S2 109.47 5.0 +FSX O12 FE2 O1 109.24 6.04 +FSX O12 FE2 O24 109.24 6.04 +FSX O1 FE2 O24 109.24 6.04 +FSX S3 FE3 S2 109.5 7.61 +FSX S3 FE3 S4 109.5 7.61 +FSX S2 FE3 S4 109.5 7.61 +FSX S3 FE4 O24 109.47 5.0 +FSX S3 FE4 S4 109.47 5.0 +FSX O24 FE4 S4 109.47 5.0 diff --git a/f/FTQ.cif b/f/FTQ.cif index f3690d009c..28c790c016 100644 --- a/f/FTQ.cif +++ b/f/FTQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FTQ FTQ bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold NON-POLYMER 48 20 . data_comp_FTQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FTQ AU AU AU AU 2.00 -2.402 -2.585 1.630 -FTQ C10 C10 C CR5 -1 -2.369 -4.588 1.451 -FTQ C13 C13 C CR15 0 -2.911 -6.715 1.504 -FTQ C11 C11 C CH3 0 -4.725 -5.104 0.826 -FTQ C14 C14 C CR15 0 -1.623 -6.613 1.864 -FTQ C16 C16 C CH2 0 2.389 -4.265 1.230 -FTQ C19 C19 C CH2 0 1.888 0.770 1.041 -FTQ C20 C20 C CH3 0 3.373 0.535 1.269 -FTQ C18 C18 C CH2 0 0.970 -0.448 1.241 -FTQ C3 C3 C CH2 0 0.098 -0.454 2.488 -FTQ N2 N2 N NR5 0 -1.240 0.109 2.238 -FTQ C5 C5 C CR15 0 -1.585 1.412 2.362 -FTQ C1 C1 C CR5 -1 -2.335 -0.587 1.841 -FTQ N1 N1 N NR5 1 -3.350 0.308 1.726 -FTQ C4 C4 C CR15 0 -2.885 1.528 2.047 -FTQ C2 C2 C CH3 0 -4.709 -0.051 1.318 -FTQ N6 N6 N NR5 0 -1.280 -5.304 1.834 -FTQ C12 C12 C CH2 0 0.049 -4.763 2.162 -FTQ C15 C15 C CH2 0 0.939 -4.650 0.935 -FTQ C17 C17 C CH3 0 3.278 -4.103 0.008 -FTQ N5 N5 N NR5 1 -3.375 -5.479 1.250 -FTQ H1 H1 H H 0 -3.413 -7.512 1.438 -FTQ H2 H2 H H 0 -5.125 -5.838 0.336 -FTQ H3 H3 H H 0 -4.684 -4.322 0.255 -FTQ H4 H4 H H 0 -5.266 -4.905 1.605 -FTQ H5 H5 H H 0 -1.053 -7.329 2.097 -FTQ H6 H6 H H 0 2.398 -3.421 1.731 -FTQ H7 H7 H H 0 2.786 -4.951 1.809 -FTQ H8 H8 H H 0 1.599 1.495 1.636 -FTQ H9 H9 H H 0 1.771 1.096 0.123 -FTQ H10 H10 H H 0 3.860 1.369 1.130 -FTQ H11 H11 H H 0 3.697 -0.137 0.640 -FTQ H12 H12 H H 0 3.519 0.222 2.182 -FTQ H13 H13 H H 0 1.520 -1.263 1.252 -FTQ H14 H14 H H 0 0.382 -0.516 0.458 -FTQ H15 H15 H H 0 0.536 0.057 3.205 -FTQ H16 H16 H H 0 0.001 -1.379 2.807 -FTQ H17 H17 H H 0 -1.011 2.114 2.625 -FTQ H18 H18 H H 0 -3.392 2.324 2.047 -FTQ H19 H19 H H 0 -4.681 -0.806 0.711 -FTQ H20 H20 H H 0 -5.122 0.703 0.872 -FTQ H21 H21 H H 0 -5.230 -0.287 2.100 -FTQ H22 H22 H H 0 -0.055 -3.874 2.568 -FTQ H23 H23 H H 0 0.479 -5.349 2.824 -FTQ H24 H24 H H 0 0.930 -5.512 0.464 -FTQ H25 H25 H H 0 0.550 -3.980 0.330 -FTQ H26 H26 H H 0 4.180 -3.860 0.292 -FTQ H27 H27 H H 0 2.920 -3.400 -0.567 -FTQ H28 H28 H H 0 3.311 -4.943 -0.488 +FTQ AU AU AU AU 2.00 -2.410 -2.636 1.624 +FTQ C10 C10 C CR5 -1 -2.370 -4.642 1.488 +FTQ C13 C13 C CR15 0 -2.981 -6.724 1.157 +FTQ C11 C11 C CH3 0 -4.763 -4.965 0.881 +FTQ C14 C14 C CR15 0 -1.676 -6.727 1.472 +FTQ C16 C16 C CH2 0 2.354 -4.286 1.133 +FTQ C19 C19 C CH2 0 1.732 0.638 0.662 +FTQ C20 C20 C CH3 0 3.224 0.595 0.954 +FTQ C18 C18 C CH2 0 0.918 -0.580 1.129 +FTQ C3 C3 C CH2 0 0.070 -0.394 2.378 +FTQ N2 N2 N NR5 0 -1.275 0.120 2.067 +FTQ C5 C5 C CR15 0 -1.636 1.424 2.046 +FTQ C1 C1 C CR5 -1 -2.361 -0.629 1.752 +FTQ N1 N1 N NR5 1 -3.388 0.235 1.538 +FTQ C4 C4 C CR15 0 -2.937 1.488 1.721 +FTQ C2 C2 C CH3 0 -4.742 -0.183 1.174 +FTQ N6 N6 N NR5 0 -1.292 -5.445 1.678 +FTQ C12 C12 C CH2 0 0.066 -5.009 2.045 +FTQ C15 C15 C CH2 0 0.899 -4.643 0.827 +FTQ C17 C17 C CH3 0 3.170 -3.815 -0.060 +FTQ N5 N5 N NR5 1 -3.413 -5.451 1.165 +FTQ H1 H1 H H 0 -3.511 -7.480 0.962 +FTQ H2 H2 H H 0 -5.213 -5.587 0.289 +FTQ H3 H3 H H 0 -4.717 -4.095 0.457 +FTQ H4 H4 H H 0 -5.262 -4.892 1.709 +FTQ H5 H5 H H 0 -1.122 -7.488 1.539 +FTQ H6 H6 H H 0 2.372 -3.578 1.813 +FTQ H7 H7 H H 0 2.798 -5.072 1.518 +FTQ H8 H8 H H 0 1.363 1.450 1.072 +FTQ H9 H9 H H 0 1.617 0.733 -0.307 +FTQ H10 H10 H H 0 3.644 1.413 0.626 +FTQ H11 H11 H H 0 3.623 -0.175 0.507 +FTQ H12 H12 H H 0 3.368 0.522 1.917 +FTQ H13 H13 H H 0 1.531 -1.331 1.288 +FTQ H14 H14 H H 0 0.324 -0.848 0.395 +FTQ H15 H15 H H 0 0.519 0.226 2.995 +FTQ H16 H16 H H 0 -0.016 -1.258 2.839 +FTQ H17 H17 H H 0 -1.071 2.158 2.229 +FTQ H18 H18 H H 0 -3.454 2.273 1.633 +FTQ H19 H19 H H 0 -4.703 -0.988 0.635 +FTQ H20 H20 H H 0 -5.172 0.522 0.666 +FTQ H21 H21 H H 0 -5.254 -0.358 1.977 +FTQ H22 H22 H H 0 0.003 -4.229 2.640 +FTQ H23 H23 H H 0 0.512 -5.732 2.540 +FTQ H24 H24 H H 0 0.884 -5.400 0.201 +FTQ H25 H25 H H 0 0.472 -3.880 0.378 +FTQ H26 H26 H H 0 4.080 -3.612 0.227 +FTQ H27 H27 H H 0 2.764 -3.011 -0.438 +FTQ H28 H28 H H 0 3.193 -4.516 -0.739 loop_ _chem_comp_acedrg.comp_id @@ -134,8 +133,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FTQ C10 AU SING n 2.01 0.03 2.01 0.03 -FTQ AU C1 SING n 2.01 0.03 2.01 0.03 +FTQ C10 AU SINGLE n 2.01 0.03 2.01 0.03 +FTQ AU C1 SINGLE n 2.01 0.03 2.01 0.03 FTQ C16 C17 SINGLE n 1.513 0.0200 1.513 0.0200 FTQ C11 N5 SINGLE n 1.463 0.0100 1.463 0.0100 FTQ C19 C18 SINGLE n 1.514 0.0200 1.514 0.0200 @@ -192,93 +191,97 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FTQ N5 C10 N6 108.342 3.00 -FTQ N5 C13 C14 107.486 1.50 -FTQ N5 C13 H1 125.966 2.56 -FTQ C14 C13 H1 126.547 1.50 -FTQ N5 C11 H2 109.806 3.00 -FTQ N5 C11 H3 109.806 3.00 -FTQ N5 C11 H4 109.806 3.00 -FTQ H2 C11 H3 109.447 1.93 -FTQ H2 C11 H4 109.447 1.93 -FTQ H3 C11 H4 109.447 1.93 -FTQ C13 C14 N6 107.486 1.50 -FTQ C13 C14 H5 126.362 1.50 -FTQ N6 C14 H5 126.152 1.50 -FTQ C17 C16 C15 113.141 3.00 -FTQ C17 C16 H6 108.861 1.94 -FTQ C17 C16 H7 108.861 1.94 -FTQ C15 C16 H6 108.912 1.50 -FTQ C15 C16 H7 108.912 1.50 -FTQ H6 C16 H7 107.740 2.11 -FTQ C18 C19 C20 113.141 3.00 -FTQ C18 C19 H8 108.912 1.50 -FTQ C18 C19 H9 108.912 1.50 -FTQ C20 C19 H8 108.861 1.94 -FTQ C20 C19 H9 108.861 1.94 -FTQ H8 C19 H9 107.740 2.11 -FTQ C19 C20 H10 109.544 1.50 -FTQ C19 C20 H11 109.544 1.50 -FTQ C19 C20 H12 109.544 1.50 -FTQ H10 C20 H11 109.381 1.50 -FTQ H10 C20 H12 109.381 1.50 -FTQ H11 C20 H12 109.381 1.50 -FTQ C19 C18 C3 112.915 3.00 -FTQ C19 C18 H13 109.056 1.50 -FTQ C19 C18 H14 109.056 1.50 -FTQ C3 C18 H13 108.982 1.50 -FTQ C3 C18 H14 108.982 1.50 -FTQ H13 C18 H14 107.807 1.50 -FTQ C18 C3 N2 112.141 1.50 -FTQ C18 C3 H15 109.141 1.50 -FTQ C18 C3 H16 109.141 1.50 -FTQ N2 C3 H15 109.153 1.50 -FTQ N2 C3 H16 109.153 1.50 -FTQ H15 C3 H16 107.891 3.00 -FTQ C5 N2 C1 108.342 3.00 -FTQ C5 N2 C3 125.587 1.61 -FTQ C1 N2 C3 126.071 3.00 -FTQ C4 C5 N2 107.486 1.50 -FTQ C4 C5 H17 126.362 1.50 -FTQ N2 C5 H17 126.152 1.50 -FTQ N1 C1 N2 108.342 3.00 -FTQ C2 N1 C4 127.723 1.61 -FTQ C2 N1 C1 123.934 3.00 -FTQ C4 N1 C1 108.342 3.00 -FTQ N1 C4 C5 107.486 1.50 -FTQ N1 C4 H18 125.966 2.56 -FTQ C5 C4 H18 126.547 1.50 -FTQ N1 C2 H19 109.806 3.00 -FTQ N1 C2 H20 109.806 3.00 -FTQ N1 C2 H21 109.806 3.00 -FTQ H19 C2 H20 109.447 1.93 -FTQ H19 C2 H21 109.447 1.93 -FTQ H20 C2 H21 109.447 1.93 -FTQ C10 N6 C14 108.342 3.00 -FTQ C10 N6 C12 126.071 3.00 -FTQ C14 N6 C12 125.587 1.61 -FTQ C15 C12 N6 112.141 1.50 -FTQ C15 C12 H22 109.141 1.50 -FTQ C15 C12 H23 109.141 1.50 -FTQ N6 C12 H22 109.153 1.50 -FTQ N6 C12 H23 109.153 1.50 -FTQ H22 C12 H23 107.891 3.00 -FTQ C16 C15 C12 112.915 3.00 -FTQ C16 C15 H24 109.056 1.50 -FTQ C16 C15 H25 109.056 1.50 -FTQ C12 C15 H24 108.982 1.50 -FTQ C12 C15 H25 108.982 1.50 -FTQ H24 C15 H25 107.807 1.50 -FTQ C16 C17 H26 109.544 1.50 -FTQ C16 C17 H27 109.544 1.50 -FTQ C16 C17 H28 109.544 1.50 -FTQ H26 C17 H27 109.381 1.50 -FTQ H26 C17 H28 109.381 1.50 -FTQ H27 C17 H28 109.381 1.50 -FTQ C11 N5 C10 123.934 3.00 -FTQ C11 N5 C13 127.723 1.61 -FTQ C10 N5 C13 108.342 3.00 -FTQ C10 AU C1 177.602 2.149 +FTQ AU C10 N5 125.8290 5.0 +FTQ AU C10 N6 125.8290 5.0 +FTQ AU C1 N1 125.8290 5.0 +FTQ AU C1 N2 125.8290 5.0 +FTQ N5 C10 N6 108.342 3.00 +FTQ N5 C13 C14 107.486 1.50 +FTQ N5 C13 H1 125.966 2.56 +FTQ C14 C13 H1 126.547 1.50 +FTQ N5 C11 H2 109.806 3.00 +FTQ N5 C11 H3 109.806 3.00 +FTQ N5 C11 H4 109.806 3.00 +FTQ H2 C11 H3 109.447 1.93 +FTQ H2 C11 H4 109.447 1.93 +FTQ H3 C11 H4 109.447 1.93 +FTQ C13 C14 N6 107.486 1.50 +FTQ C13 C14 H5 126.362 1.50 +FTQ N6 C14 H5 126.152 1.50 +FTQ C17 C16 C15 113.141 3.00 +FTQ C17 C16 H6 108.861 1.94 +FTQ C17 C16 H7 108.861 1.94 +FTQ C15 C16 H6 108.912 1.50 +FTQ C15 C16 H7 108.912 1.50 +FTQ H6 C16 H7 107.740 2.11 +FTQ C18 C19 C20 113.141 3.00 +FTQ C18 C19 H8 108.912 1.50 +FTQ C18 C19 H9 108.912 1.50 +FTQ C20 C19 H8 108.861 1.94 +FTQ C20 C19 H9 108.861 1.94 +FTQ H8 C19 H9 107.740 2.11 +FTQ C19 C20 H10 109.544 1.50 +FTQ C19 C20 H11 109.544 1.50 +FTQ C19 C20 H12 109.544 1.50 +FTQ H10 C20 H11 109.381 1.50 +FTQ H10 C20 H12 109.381 1.50 +FTQ H11 C20 H12 109.381 1.50 +FTQ C19 C18 C3 112.915 3.00 +FTQ C19 C18 H13 109.056 1.50 +FTQ C19 C18 H14 109.056 1.50 +FTQ C3 C18 H13 108.982 1.50 +FTQ C3 C18 H14 108.982 1.50 +FTQ H13 C18 H14 107.807 1.50 +FTQ C18 C3 N2 112.141 1.50 +FTQ C18 C3 H15 109.141 1.50 +FTQ C18 C3 H16 109.141 1.50 +FTQ N2 C3 H15 109.153 1.50 +FTQ N2 C3 H16 109.153 1.50 +FTQ H15 C3 H16 107.891 3.00 +FTQ C5 N2 C1 108.342 3.00 +FTQ C5 N2 C3 125.587 1.61 +FTQ C1 N2 C3 126.071 3.00 +FTQ C4 C5 N2 107.486 1.50 +FTQ C4 C5 H17 126.362 1.50 +FTQ N2 C5 H17 126.152 1.50 +FTQ N1 C1 N2 108.342 3.00 +FTQ C2 N1 C4 127.723 1.61 +FTQ C2 N1 C1 123.934 3.00 +FTQ C4 N1 C1 108.342 3.00 +FTQ N1 C4 C5 107.486 1.50 +FTQ N1 C4 H18 125.966 2.56 +FTQ C5 C4 H18 126.547 1.50 +FTQ N1 C2 H19 109.806 3.00 +FTQ N1 C2 H20 109.806 3.00 +FTQ N1 C2 H21 109.806 3.00 +FTQ H19 C2 H20 109.447 1.93 +FTQ H19 C2 H21 109.447 1.93 +FTQ H20 C2 H21 109.447 1.93 +FTQ C10 N6 C14 108.342 3.00 +FTQ C10 N6 C12 126.071 3.00 +FTQ C14 N6 C12 125.587 1.61 +FTQ C15 C12 N6 112.141 1.50 +FTQ C15 C12 H22 109.141 1.50 +FTQ C15 C12 H23 109.141 1.50 +FTQ N6 C12 H22 109.153 1.50 +FTQ N6 C12 H23 109.153 1.50 +FTQ H22 C12 H23 107.891 3.00 +FTQ C16 C15 C12 112.915 3.00 +FTQ C16 C15 H24 109.056 1.50 +FTQ C16 C15 H25 109.056 1.50 +FTQ C12 C15 H24 108.982 1.50 +FTQ C12 C15 H25 108.982 1.50 +FTQ H24 C15 H25 107.807 1.50 +FTQ C16 C17 H26 109.544 1.50 +FTQ C16 C17 H27 109.544 1.50 +FTQ C16 C17 H28 109.544 1.50 +FTQ H26 C17 H27 109.381 1.50 +FTQ H26 C17 H28 109.381 1.50 +FTQ H27 C17 H28 109.381 1.50 +FTQ C11 N5 C10 123.934 3.00 +FTQ C11 N5 C13 127.723 1.61 +FTQ C10 N5 C13 108.342 3.00 +FTQ C10 AU C1 177.6 2.15 loop_ _chem_comp_tor.comp_id @@ -290,38 +293,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FTQ const_29 N5 C10 N6 C14 0.000 0.0 1 -FTQ const_sp2_sp2_1 N6 C10 N5 C13 0.000 0.0 1 -FTQ const_19 N1 C4 C5 N2 0.000 0.0 1 -FTQ const_22 H18 C4 C5 H17 0.000 0.0 1 -FTQ const_27 N2 C1 N1 C4 0.000 0.0 1 -FTQ const_23 C5 C4 N1 C1 0.000 0.0 1 -FTQ const_26 H18 C4 N1 C2 0.000 0.0 1 -FTQ sp2_sp3_7 C4 N1 C2 H19 150.000 20.0 6 -FTQ sp2_sp3_14 C10 N6 C12 C15 -90.000 20.0 6 -FTQ sp3_sp3_37 N6 C12 C15 C16 180.000 10.0 3 -FTQ const_sp2_sp2_3 C14 C13 N5 C10 0.000 0.0 1 -FTQ const_sp2_sp2_6 H1 C13 N5 C11 0.000 0.0 1 -FTQ const_sp2_sp2_7 N5 C13 C14 N6 0.000 0.0 1 -FTQ const_10 H1 C13 C14 H5 0.000 0.0 1 -FTQ sp2_sp3_1 C10 N5 C11 H2 150.000 20.0 6 -FTQ const_11 C13 C14 N6 C10 0.000 0.0 1 -FTQ const_14 H5 C14 N6 C12 0.000 0.0 1 -FTQ sp3_sp3_28 C12 C15 C16 C17 180.000 10.0 3 -FTQ sp3_sp3_1 C15 C16 C17 H26 180.000 10.0 3 -FTQ sp3_sp3_19 C18 C19 C20 H10 180.000 10.0 3 -FTQ sp3_sp3_10 C3 C18 C19 C20 180.000 10.0 3 -FTQ sp3_sp3_46 C19 C18 C3 N2 180.000 10.0 3 -FTQ sp2_sp3_20 C5 N2 C3 C18 -90.000 20.0 6 -FTQ const_15 C4 C5 N2 C1 0.000 0.0 1 -FTQ const_18 H17 C5 N2 C3 0.000 0.0 1 -FTQ const_31 N1 C1 N2 C5 0.000 0.0 1 +FTQ const_0 N5 C10 N6 C12 180.000 0.0 1 +FTQ const_1 N6 C10 N5 C11 180.000 0.0 1 +FTQ const_2 N1 C4 C5 N2 0.000 0.0 1 +FTQ const_3 N2 C1 N1 C2 180.000 0.0 1 +FTQ const_4 C5 C4 N1 C2 180.000 0.0 1 +FTQ sp2_sp3_1 C4 N1 C2 H19 150.000 20.0 6 +FTQ sp2_sp3_2 C10 N6 C12 C15 -90.000 20.0 6 +FTQ sp3_sp3_1 N6 C12 C15 C16 180.000 10.0 3 +FTQ const_5 C14 C13 N5 C11 180.000 0.0 1 +FTQ const_6 N5 C13 C14 N6 0.000 0.0 1 +FTQ sp2_sp3_3 C10 N5 C11 H2 150.000 20.0 6 +FTQ const_7 C13 C14 N6 C12 180.000 0.0 1 +FTQ sp3_sp3_2 C12 C15 C16 C17 180.000 10.0 3 +FTQ sp3_sp3_3 C15 C16 C17 H26 180.000 10.0 3 +FTQ sp3_sp3_4 C18 C19 C20 H10 180.000 10.0 3 +FTQ sp3_sp3_5 C3 C18 C19 C20 180.000 10.0 3 +FTQ sp3_sp3_6 C19 C18 C3 N2 180.000 10.0 3 +FTQ sp2_sp3_4 C5 N2 C3 C18 -90.000 20.0 6 +FTQ const_8 C4 C5 N2 C3 180.000 0.0 1 +FTQ const_9 N1 C1 N2 C3 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +FTQ plan-3 AU 0.060 +FTQ plan-3 C10 0.060 +FTQ plan-3 N5 0.060 +FTQ plan-3 N6 0.060 +FTQ plan-4 AU 0.060 +FTQ plan-4 C1 0.060 +FTQ plan-4 N1 0.060 +FTQ plan-4 N2 0.060 FTQ plan-1 C10 0.020 FTQ plan-1 C11 0.020 FTQ plan-1 C12 0.020 @@ -362,14 +367,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FTQ acedrg 290 "dictionary generator" -FTQ acedrg_database 12 "data source" -FTQ rdkit 2019.09.1 "Chemoinformatics tool" -FTQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FTQ servalcat 0.4.62 'optimization tool' +FTQ acedrg 311 'dictionary generator' +FTQ 'acedrg_database' 12 'data source' +FTQ rdkit 2019.09.1 'Chemoinformatics tool' +FTQ servalcat 0.4.93 'optimization tool' +FTQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FU8.cif b/f/FU8.cif index 063847b25b..88aae6e4fc 100644 --- a/f/FU8.cif +++ b/f/FU8.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FU8 FU8 "dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)" NON-POLYMER 18 14 . data_comp_FU8 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,26 +20,26 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FU8 FE2 FE2 FE FE 7.00 -29.547 4.279 42.694 -FU8 FE1 FE1 FE FE 7.00 -28.935 6.139 41.731 -FU8 O3 O3 O O 0 -30.862 8.672 41.214 -FU8 C4 C4 C C -1 -27.571 7.187 42.294 -FU8 C5 C5 C C -2 -29.561 5.918 43.418 -FU8 C6 C6 C C -1 -31.154 4.158 43.425 -FU8 C7 C7 C C -2 -28.805 3.799 44.228 -FU8 O5 O5 O O 0 -29.860 6.616 44.613 -FU8 O7 O7 O O 0 -28.206 3.413 45.449 -FU8 N4 N4 N NSP 0 -26.629 7.911 42.682 -FU8 N6 N6 N NSP 0 -32.287 4.059 43.947 -FU8 S1 S1 S S1 -1 -27.592 4.247 41.633 -FU8 S2 S2 S S1 -1 -30.386 4.666 40.671 -FU8 C3 C3 C C -2 -30.018 7.560 41.438 -FU8 C2 C2 C CH2 0 -29.371 3.596 39.628 -FU8 C1 C1 C CH2 0 -27.934 3.610 39.977 -FU8 H7 H7 H H 0 -29.463 3.879 38.702 -FU8 H8 H8 H H 0 -29.695 2.682 39.704 -FU8 H9 H9 H H 0 -27.594 2.701 39.913 -FU8 H10 H10 H H 0 -27.466 4.160 39.325 +FU8 FE1 FE1 FE FE 7.00 -28.721 6.262 41.472 +FU8 FE2 FE2 FE FE 7.00 -29.684 4.042 42.890 +FU8 O3 O3 O O 0 -30.389 8.725 41.169 +FU8 C4 C4 C C -1 -27.383 7.232 42.108 +FU8 C5 C5 C C -2 -29.376 5.785 43.054 +FU8 C6 C6 C C -1 -31.294 4.068 43.626 +FU8 C7 C7 C C -2 -28.968 3.579 44.442 +FU8 O5 O5 O O 0 -29.569 6.493 44.030 +FU8 O7 O7 O O 0 -28.475 3.260 45.511 +FU8 N4 N4 N NSP 0 -26.438 7.917 42.557 +FU8 N6 N6 N NSP 0 -32.431 4.085 44.146 +FU8 S1 S1 S S1 -1 -27.755 4.282 41.802 +FU8 S2 S2 S S1 -1 -30.321 4.821 40.903 +FU8 C3 C3 C C -2 -29.709 7.721 41.292 +FU8 C2 C2 C CH2 0 -29.453 3.719 39.767 +FU8 C1 C1 C CH2 0 -28.090 3.432 40.245 +FU8 H7 H7 H H 0 -29.402 4.139 38.891 +FU8 H8 H8 H H 0 -29.947 2.884 39.693 +FU8 H9 H9 H H 0 -27.993 2.473 40.378 +FU8 H10 H10 H H 0 -27.448 3.729 39.576 loop_ _chem_comp_acedrg.comp_id @@ -75,21 +74,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FU8 C4 FE1 SING n 1.81 0.02 1.81 0.02 -FU8 C5 FE2 SING n 1.77 0.03 1.77 0.03 -FU8 C5 FE1 SING n 1.81 0.02 1.81 0.02 -FU8 C6 FE2 SING n 1.77 0.03 1.77 0.03 -FU8 C7 FE2 SING n 1.77 0.03 1.77 0.03 -FU8 FE2 S1 SING n 2.23 0.02 2.23 0.02 -FU8 FE2 S2 SING n 2.23 0.02 2.23 0.02 -FU8 S1 FE1 SING n 2.33 0.02 2.33 0.02 -FU8 S2 FE1 SING n 2.33 0.02 2.33 0.02 -FU8 FE1 C3 SING n 1.81 0.02 1.81 0.02 -FU8 O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +FU8 C4 FE1 SINGLE n 1.77 0.03 1.77 0.03 +FU8 C5 FE2 SINGLE n 1.77 0.03 1.77 0.03 +FU8 C5 FE1 SINGLE n 1.77 0.03 1.77 0.03 +FU8 C6 FE2 SINGLE n 1.77 0.03 1.77 0.03 +FU8 C7 FE2 SINGLE n 1.77 0.03 1.77 0.03 +FU8 FE2 S1 SINGLE n 2.23 0.02 2.23 0.02 +FU8 FE2 S2 SINGLE n 2.23 0.02 2.23 0.02 +FU8 S1 FE1 SINGLE n 2.23 0.02 2.23 0.02 +FU8 S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +FU8 FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +FU8 O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 FU8 C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 -FU8 C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +FU8 C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 FU8 C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 -FU8 C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +FU8 C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 FU8 S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 FU8 S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 FU8 C2 C1 SINGLE n 1.467 0.0200 1.467 0.0200 @@ -106,11 +105,14 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd FU8 FE1 C4 N4 180.00 5.0 -FU8 FE1 C5 O5 180.00 5.0 +FU8 FE1 C5 O5 120.00 5.0 +FU8 FE1 C5 FE2 120.00 5.0 +FU8 FE1 S1 FE2 109.47 5.0 FU8 FE1 S1 C1 109.47 5.0 +FU8 FE1 S2 FE2 109.47 5.0 FU8 FE1 S2 C2 109.47 5.0 FU8 FE1 C3 O3 180.00 5.0 -FU8 FE2 C5 O5 180.00 5.0 +FU8 FE2 C5 O5 120.00 5.0 FU8 FE2 C6 N6 180.00 5.0 FU8 FE2 C7 O7 180.00 5.0 FU8 FE2 S1 C1 109.47 5.0 @@ -127,25 +129,25 @@ FU8 S1 C1 H10 109.084 1.50 FU8 C2 C1 H9 109.125 3.00 FU8 C2 C1 H10 109.125 3.00 FU8 H9 C1 H10 109.163 3.00 -FU8 C5 FE1 S1 91.957 4.378 -FU8 C5 FE1 S2 91.957 4.378 -FU8 C5 FE1 C3 92.711 2.214 -FU8 C5 FE1 C4 92.711 2.214 -FU8 S1 FE1 S2 83.095 7.866 -FU8 S1 FE1 C3 170.939 5.127 -FU8 S1 FE1 C4 91.957 4.378 -FU8 S2 FE1 C3 91.957 4.378 -FU8 S2 FE1 C4 170.939 5.127 -FU8 C3 FE1 C4 92.711 2.214 -FU8 C7 FE2 C5 90.0 5.0 -FU8 C7 FE2 C6 90.0 5.0 -FU8 C7 FE2 S1 90.0 5.0 -FU8 C7 FE2 S2 180.0 5.0 +FU8 C4 FE1 C5 90.0 5.0 +FU8 C4 FE1 S1 90.0 5.0 +FU8 C4 FE1 S2 180.0 5.0 +FU8 C4 FE1 C3 90.0 5.0 +FU8 C5 FE1 S1 90.0 5.0 +FU8 C5 FE1 S2 90.0 5.0 +FU8 C5 FE1 C3 90.0 5.0 +FU8 S1 FE1 S2 90.0 5.0 +FU8 S1 FE1 C3 180.0 5.0 +FU8 S2 FE1 C3 90.0 5.0 FU8 C5 FE2 C6 90.0 5.0 +FU8 C5 FE2 C7 90.0 5.0 FU8 C5 FE2 S1 90.0 5.0 FU8 C5 FE2 S2 90.0 5.0 +FU8 C6 FE2 C7 90.0 5.0 FU8 C6 FE2 S1 180.0 5.0 FU8 C6 FE2 S2 90.0 5.0 +FU8 C7 FE2 S1 90.0 5.0 +FU8 C7 FE2 S2 180.0 5.0 FU8 S1 FE2 S2 90.0 5.0 loop_ @@ -165,14 +167,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FU8 acedrg 290 "dictionary generator" -FU8 acedrg_database 12 "data source" -FU8 rdkit 2019.09.1 "Chemoinformatics tool" -FU8 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FU8 servalcat 0.4.62 'optimization tool' +FU8 acedrg 311 'dictionary generator' +FU8 'acedrg_database' 12 'data source' +FU8 rdkit 2019.09.1 'Chemoinformatics tool' +FU8 servalcat 0.4.93 'optimization tool' +FU8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FUQ.cif b/f/FUQ.cif index 9938617c48..0b73b8aa4e 100644 --- a/f/FUQ.cif +++ b/f/FUQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FUQ FUQ "Mo5 Cluster" NON-POLYMER 45 25 . data_comp_FUQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,56 +20,56 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FUQ MO1 MO1 MO MO 8.00 43.788 31.676 22.366 -FUQ MO2 MO2 MO MO 8.00 45.336 28.709 22.882 -FUQ MO3 MO3 MO MO 8.00 48.234 29.054 21.174 -FUQ MO4 MO4 MO MO 8.00 45.402 33.319 20.007 -FUQ MO5 MO5 MO MO 8.00 48.622 32.289 20.369 -FUQ O11 O11 O O -1 42.550 30.862 23.202 -FUQ O12 O12 O O -1 43.141 33.240 22.538 -FUQ O13 O13 O O -1 43.134 31.000 20.949 -FUQ O14 O14 O O -1 44.763 32.066 23.704 -FUQ O15 O15 O O -2 44.937 32.262 21.256 -FUQ O21 O21 O O -1 46.322 27.384 23.289 -FUQ O22 O22 O O -1 44.160 28.101 23.950 -FUQ O23 O23 O O -1 44.714 28.011 21.461 -FUQ O24 O24 O O -1 46.295 29.467 24.065 -FUQ O25 O25 O O -2 44.700 30.252 22.551 -FUQ O31 O31 O O -1 49.897 28.965 20.821 -FUQ O32 O32 O O -1 48.485 27.372 21.146 -FUQ O33 O33 O O -1 48.990 29.301 22.677 -FUQ O34 O34 O O -1 47.738 28.994 19.548 -FUQ O35 O35 O O -2 46.703 28.988 21.910 -FUQ O41 O41 O O -1 43.923 34.114 19.733 -FUQ O42 O42 O O -1 46.224 34.309 18.893 -FUQ O43 O43 O O -1 45.918 34.502 21.115 -FUQ O44 O44 O O -1 45.314 32.083 18.842 -FUQ O45 O45 O O -2 47.029 32.857 20.178 -FUQ O51 O51 O O -1 49.328 33.769 19.915 -FUQ O52 O52 O O -1 50.308 32.064 20.425 -FUQ O53 O53 O O -1 48.721 33.028 21.898 -FUQ O54 O54 O O -1 48.838 31.720 18.781 -FUQ O55 O55 O O -2 48.260 30.743 20.978 -FUQ H1 H1 H H 0 41.789 31.258 23.080 -FUQ H2 H2 H H 0 42.417 33.329 22.071 -FUQ H3 H3 H H 0 42.367 31.356 20.763 -FUQ H4 H4 H H 0 44.276 32.121 24.418 -FUQ H5 H5 H H 0 45.932 26.639 23.084 -FUQ H6 H6 H H 0 43.369 28.319 23.672 -FUQ H7 H7 H H 0 43.895 28.266 21.340 -FUQ H8 H8 H H 0 45.797 29.765 24.707 -FUQ H9 H9 H H 0 50.084 29.378 20.083 -FUQ H10 H10 H H 0 47.743 26.968 20.955 -FUQ H11 H11 H H 0 48.767 28.668 23.224 -FUQ H12 H12 H H 0 46.932 29.304 19.477 -FUQ H13 H13 H H 0 43.267 33.559 19.843 -FUQ H14 H14 H H 0 45.771 34.391 18.159 -FUQ H15 H15 H H 0 45.298 34.656 21.700 -FUQ H16 H16 H H 0 44.493 31.824 18.748 -FUQ H17 H17 H H 0 48.909 34.120 19.243 -FUQ H18 H18 H H 0 50.539 31.593 21.114 -FUQ H19 H19 H H 0 48.079 32.743 22.405 -FUQ H20 H20 H H 0 48.080 31.455 18.456 +FUQ MO5 MO5 MO MO 8.00 48.211 31.893 19.885 +FUQ MO4 MO4 MO MO 8.00 45.706 33.489 20.608 +FUQ MO3 MO3 MO MO 8.00 48.311 29.145 21.234 +FUQ MO1 MO1 MO MO 8.00 43.764 31.385 21.695 +FUQ MO2 MO2 MO MO 8.00 45.676 29.294 22.768 +FUQ O11 O11 O O -1 42.667 30.083 21.792 +FUQ O12 O12 O O -1 42.677 32.689 21.563 +FUQ O13 O13 O O -1 43.535 30.722 20.143 +FUQ O14 O14 O O -1 43.631 32.003 23.275 +FUQ O15 O15 O O -2 45.175 32.345 21.764 +FUQ O21 O21 O O -1 46.606 28.346 23.834 +FUQ O22 O22 O O -1 44.467 29.199 23.963 +FUQ O23 O23 O O -1 45.215 27.958 21.817 +FUQ O24 O24 O O -1 46.549 30.454 23.656 +FUQ O25 O25 O O -2 45.094 30.325 21.536 +FUQ O31 O31 O O -1 49.999 29.254 21.025 +FUQ O32 O32 O O -1 48.519 27.515 21.685 +FUQ O33 O33 O O -1 49.189 29.719 22.576 +FUQ O34 O34 O O -1 48.101 28.415 19.708 +FUQ O35 O35 O O -2 46.657 29.550 21.393 +FUQ O41 O41 O O -1 44.639 34.795 20.863 +FUQ O42 O42 O O -1 46.508 34.880 20.039 +FUQ O43 O43 O O -1 46.698 34.195 21.800 +FUQ O44 O44 O O -1 45.236 32.927 19.070 +FUQ O45 O45 O O -2 47.046 32.498 20.978 +FUQ O51 O51 O O -1 48.554 33.115 18.749 +FUQ O52 O52 O O -1 49.746 31.634 19.196 +FUQ O53 O53 O O -1 49.400 32.589 20.887 +FUQ O54 O54 O O -1 47.433 31.020 18.647 +FUQ O55 O55 O O -2 48.425 30.851 21.225 +FUQ H1 H1 H H 0 41.922 30.288 22.184 +FUQ H2 H2 H H 0 41.885 32.446 21.311 +FUQ H3 H3 H H 0 43.010 31.206 19.652 +FUQ H4 H4 H H 0 43.110 31.522 23.771 +FUQ H5 H5 H H 0 46.269 27.557 23.951 +FUQ H6 H6 H H 0 44.026 28.457 23.905 +FUQ H7 H7 H H 0 44.377 27.995 21.602 +FUQ H8 H8 H H 0 46.031 31.059 23.995 +FUQ H9 H9 H H 0 50.334 28.622 20.534 +FUQ H10 H10 H H 0 47.761 27.100 21.744 +FUQ H11 H11 H H 0 49.057 29.245 23.288 +FUQ H12 H12 H H 0 47.314 28.065 19.614 +FUQ H13 H13 H H 0 43.937 34.760 20.358 +FUQ H14 H14 H H 0 46.403 35.009 19.188 +FUQ H15 H15 H H 0 46.288 34.325 22.553 +FUQ H16 H16 H H 0 44.384 32.995 18.937 +FUQ H17 H17 H H 0 47.856 33.344 18.290 +FUQ H18 H18 H H 0 49.822 30.840 18.859 +FUQ H19 H19 H H 0 49.268 33.434 21.030 +FUQ H20 H20 H H 0 46.705 30.659 18.945 loop_ _chem_comp_tree.comp_id @@ -190,36 +189,36 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FUQ O54 MO5 SING n 1.7 0.02 1.7 0.02 -FUQ O44 MO4 SING n 1.7 0.02 1.7 0.02 -FUQ O51 MO5 SING n 1.7 0.02 1.7 0.02 -FUQ O52 MO5 SING n 1.7 0.02 1.7 0.02 -FUQ MO5 O45 SING n 1.7 0.02 1.7 0.02 -FUQ MO5 O55 SING n 1.7 0.02 1.7 0.02 -FUQ MO5 O53 SING n 1.7 0.02 1.7 0.02 -FUQ O42 MO4 SING n 1.7 0.02 1.7 0.02 -FUQ O34 MO3 SING n 1.7 0.02 1.7 0.02 -FUQ O13 MO1 SING n 1.7 0.02 1.7 0.02 -FUQ O45 MO4 SING n 1.7 0.02 1.7 0.02 -FUQ O31 MO3 SING n 1.7 0.02 1.7 0.02 -FUQ MO4 O41 SING n 1.7 0.02 1.7 0.02 -FUQ MO4 O15 SING n 1.7 0.02 1.7 0.02 -FUQ MO4 O43 SING n 1.7 0.02 1.7 0.02 -FUQ O55 MO3 SING n 1.7 0.02 1.7 0.02 -FUQ O15 MO1 SING n 1.7 0.02 1.7 0.02 -FUQ MO3 O32 SING n 1.7 0.02 1.7 0.02 -FUQ MO3 O35 SING n 1.7 0.02 1.7 0.02 -FUQ MO3 O33 SING n 1.7 0.02 1.7 0.02 -FUQ MO1 O25 SING n 1.7 0.02 1.7 0.02 -FUQ MO1 O12 SING n 1.7 0.02 1.7 0.02 -FUQ MO1 O11 SING n 1.7 0.02 1.7 0.02 -FUQ MO1 O14 SING n 1.7 0.02 1.7 0.02 -FUQ O35 MO2 SING n 1.7 0.02 1.7 0.02 -FUQ O25 MO2 SING n 1.7 0.02 1.7 0.02 -FUQ O23 MO2 SING n 1.7 0.02 1.7 0.02 -FUQ MO2 O21 SING n 1.7 0.02 1.7 0.02 -FUQ MO2 O24 SING n 1.7 0.02 1.7 0.02 -FUQ MO2 O22 SING n 1.7 0.02 1.7 0.02 +FUQ O54 MO5 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O44 MO4 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O51 MO5 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O52 MO5 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO5 O45 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO5 O55 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO5 O53 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O42 MO4 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O34 MO3 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O45 MO4 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O31 MO3 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO4 O41 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO4 O15 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO4 O43 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O55 MO3 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O15 MO1 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO3 O32 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO3 O35 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO3 O33 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO1 O25 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO1 O12 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO1 O11 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO1 O14 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O35 MO2 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +FUQ O23 MO2 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO2 O21 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO2 O24 SINGLE n 1.7 0.02 1.7 0.02 +FUQ MO2 O22 SINGLE n 1.7 0.02 1.7 0.02 FUQ O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 FUQ O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 FUQ O13 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -248,115 +247,114 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FUQ MO5 O54 H20 109.47 5.0 -FUQ MO5 O51 H17 109.47 5.0 -FUQ MO5 O52 H18 109.47 5.0 -FUQ MO5 O53 H19 109.47 5.0 -FUQ MO4 O44 H16 109.47 5.0 -FUQ MO4 O42 H14 109.47 5.0 -FUQ MO4 O41 H13 109.47 5.0 -FUQ MO4 O43 H15 109.47 5.0 -FUQ MO3 O34 H12 109.47 5.0 -FUQ MO3 O31 H9 109.47 5.0 -FUQ MO3 O32 H10 109.47 5.0 -FUQ MO3 O33 H11 109.47 5.0 -FUQ MO1 O13 H3 109.47 5.0 -FUQ MO1 O12 H2 109.47 5.0 -FUQ MO1 O11 H1 109.47 5.0 -FUQ MO1 O14 H4 109.47 5.0 -FUQ MO2 O23 H7 109.47 5.0 -FUQ MO2 O21 H5 109.47 5.0 -FUQ MO2 O24 H8 109.47 5.0 -FUQ MO2 O22 H6 109.47 5.0 -FUQ O13 MO1 O15 89.161 10.979 -FUQ O13 MO1 O25 89.161 10.979 -FUQ O13 MO1 O11 89.161 10.979 -FUQ O13 MO1 O14 159.847 8.651 -FUQ O13 MO1 O12 89.161 10.979 -FUQ O15 MO1 O25 89.161 10.979 -FUQ O15 MO1 O11 159.847 8.651 -FUQ O15 MO1 O14 89.161 10.979 -FUQ O15 MO1 O12 89.161 10.979 -FUQ O25 MO1 O11 89.161 10.979 -FUQ O25 MO1 O14 89.161 10.979 -FUQ O25 MO1 O12 159.784 8.5 -FUQ O11 MO1 O14 89.161 10.979 -FUQ O11 MO1 O12 89.161 10.979 -FUQ O14 MO1 O12 89.161 10.979 -FUQ O23 MO2 O21 89.155 10.98 -FUQ O23 MO2 O24 159.844 8.603 -FUQ O23 MO2 O25 89.155 10.98 -FUQ O23 MO2 O35 89.155 10.98 -FUQ O23 MO2 O22 89.155 10.98 -FUQ O21 MO2 O24 89.155 10.98 -FUQ O21 MO2 O25 159.844 8.603 -FUQ O21 MO2 O35 89.155 10.98 -FUQ O21 MO2 O22 89.155 10.98 -FUQ O24 MO2 O25 89.155 10.98 -FUQ O24 MO2 O35 89.155 10.98 -FUQ O24 MO2 O22 89.155 10.98 -FUQ O25 MO2 O35 89.155 10.98 -FUQ O25 MO2 O22 89.155 10.98 -FUQ O35 MO2 O22 159.844 8.603 -FUQ O31 MO3 O34 89.155 10.995 -FUQ O31 MO3 O32 89.155 10.995 -FUQ O31 MO3 O33 89.155 10.995 -FUQ O31 MO3 O35 159.788 8.596 -FUQ O31 MO3 O55 89.155 10.995 -FUQ O34 MO3 O32 89.155 10.995 -FUQ O34 MO3 O33 159.726 8.446 -FUQ O34 MO3 O35 89.155 10.995 -FUQ O34 MO3 O55 89.155 10.995 -FUQ O32 MO3 O33 89.155 10.995 -FUQ O32 MO3 O35 89.155 10.995 -FUQ O32 MO3 O55 159.726 8.446 -FUQ O33 MO3 O35 89.155 10.995 -FUQ O33 MO3 O55 89.155 10.995 -FUQ O35 MO3 O55 89.155 10.995 -FUQ O15 MO4 O44 89.149 11.036 -FUQ O15 MO4 O45 89.149 11.036 -FUQ O15 MO4 O41 89.149 11.036 -FUQ O15 MO4 O42 159.671 8.52 -FUQ O15 MO4 O43 89.149 11.036 -FUQ O44 MO4 O45 89.149 11.036 -FUQ O44 MO4 O41 89.149 11.036 -FUQ O44 MO4 O42 89.149 11.036 -FUQ O44 MO4 O43 159.671 8.52 -FUQ O45 MO4 O41 159.671 8.52 -FUQ O45 MO4 O42 89.149 11.036 -FUQ O45 MO4 O43 89.149 11.036 -FUQ O41 MO4 O42 89.149 11.036 -FUQ O41 MO4 O43 89.149 11.036 -FUQ O42 MO4 O43 89.149 11.036 -FUQ O52 MO5 O54 89.158 10.99 -FUQ O52 MO5 O51 89.158 10.99 -FUQ O52 MO5 O45 159.784 8.537 -FUQ O52 MO5 O55 89.158 10.99 -FUQ O52 MO5 O53 89.158 10.99 -FUQ O54 MO5 O51 89.158 10.99 -FUQ O54 MO5 O45 89.158 10.99 -FUQ O54 MO5 O55 89.158 10.99 -FUQ O54 MO5 O53 159.728 8.4 -FUQ O51 MO5 O45 89.158 10.99 -FUQ O51 MO5 O55 159.784 8.537 -FUQ O51 MO5 O53 89.158 10.99 -FUQ O45 MO5 O55 89.158 10.99 -FUQ O45 MO5 O53 89.158 10.99 -FUQ O55 MO5 O53 89.158 10.99 +FUQ MO5 O54 H20 109.47 5.0 +FUQ MO5 O51 H17 109.47 5.0 +FUQ MO5 O52 H18 109.47 5.0 +FUQ MO5 O45 MO4 109.47 5.0 +FUQ MO5 O55 MO3 109.47 5.0 +FUQ MO5 O53 H19 109.47 5.0 +FUQ MO4 O44 H16 109.47 5.0 +FUQ MO4 O42 H14 109.47 5.0 +FUQ MO4 O41 H13 109.47 5.0 +FUQ MO4 O15 MO1 109.47 5.0 +FUQ MO4 O43 H15 109.47 5.0 +FUQ MO3 O34 H12 109.47 5.0 +FUQ MO3 O31 H9 109.47 5.0 +FUQ MO3 O32 H10 109.47 5.0 +FUQ MO3 O35 MO2 109.47 5.0 +FUQ MO3 O33 H11 109.47 5.0 +FUQ MO1 O13 H3 109.47 5.0 +FUQ MO1 O25 MO2 109.47 5.0 +FUQ MO1 O12 H2 109.47 5.0 +FUQ MO1 O11 H1 109.47 5.0 +FUQ MO1 O14 H4 109.47 5.0 +FUQ MO2 O23 H7 109.47 5.0 +FUQ MO2 O21 H5 109.47 5.0 +FUQ MO2 O24 H8 109.47 5.0 +FUQ MO2 O22 H6 109.47 5.0 +FUQ O13 MO1 O15 89.15 11.02 +FUQ O13 MO1 O25 89.15 11.02 +FUQ O13 MO1 O12 89.15 11.02 +FUQ O13 MO1 O11 89.15 11.02 +FUQ O13 MO1 O14 159.75 8.6 +FUQ O15 MO1 O25 89.15 11.02 +FUQ O15 MO1 O12 89.15 11.02 +FUQ O15 MO1 O11 159.75 8.6 +FUQ O15 MO1 O14 89.15 11.02 +FUQ O25 MO1 O12 159.69 8.45 +FUQ O25 MO1 O11 89.15 11.02 +FUQ O25 MO1 O14 89.15 11.02 +FUQ O12 MO1 O11 89.15 11.02 +FUQ O12 MO1 O14 89.15 11.02 +FUQ O11 MO1 O14 89.15 11.02 +FUQ O35 MO2 O25 89.16 10.96 +FUQ O35 MO2 O23 89.16 10.96 +FUQ O35 MO2 O21 89.16 10.96 +FUQ O35 MO2 O24 89.16 10.96 +FUQ O35 MO2 O22 159.88 8.6 +FUQ O25 MO2 O23 89.16 10.96 +FUQ O25 MO2 O21 159.88 8.6 +FUQ O25 MO2 O24 89.16 10.96 +FUQ O25 MO2 O22 89.16 10.96 +FUQ O23 MO2 O21 89.16 10.96 +FUQ O23 MO2 O24 159.88 8.6 +FUQ O23 MO2 O22 89.16 10.96 +FUQ O21 MO2 O24 89.16 10.96 +FUQ O21 MO2 O22 89.16 10.96 +FUQ O24 MO2 O22 89.16 10.96 +FUQ O34 MO3 O31 89.15 11.04 +FUQ O34 MO3 O55 89.15 11.04 +FUQ O34 MO3 O32 89.15 11.04 +FUQ O34 MO3 O35 89.15 11.04 +FUQ O34 MO3 O33 159.72 8.69 +FUQ O31 MO3 O55 89.15 11.04 +FUQ O31 MO3 O32 89.15 11.04 +FUQ O31 MO3 O35 159.66 8.53 +FUQ O31 MO3 O33 89.15 11.04 +FUQ O55 MO3 O32 159.66 8.53 +FUQ O55 MO3 O35 89.15 11.04 +FUQ O55 MO3 O33 89.15 11.04 +FUQ O32 MO3 O35 89.15 11.04 +FUQ O32 MO3 O33 89.15 11.04 +FUQ O35 MO3 O33 89.15 11.04 +FUQ O44 MO4 O42 89.16 11.02 +FUQ O44 MO4 O45 89.16 11.02 +FUQ O44 MO4 O41 89.16 11.02 +FUQ O44 MO4 O15 89.16 11.02 +FUQ O44 MO4 O43 159.74 8.6 +FUQ O42 MO4 O45 89.16 11.02 +FUQ O42 MO4 O41 89.16 11.02 +FUQ O42 MO4 O15 159.74 8.6 +FUQ O42 MO4 O43 89.16 11.02 +FUQ O45 MO4 O41 159.74 8.6 +FUQ O45 MO4 O15 89.16 11.02 +FUQ O45 MO4 O43 89.16 11.02 +FUQ O41 MO4 O15 89.16 11.02 +FUQ O41 MO4 O43 89.16 11.02 +FUQ O15 MO4 O43 89.16 11.02 +FUQ O54 MO5 O51 89.15 11.07 +FUQ O54 MO5 O52 89.15 11.07 +FUQ O54 MO5 O45 89.15 11.07 +FUQ O54 MO5 O55 89.15 11.07 +FUQ O54 MO5 O53 159.64 8.6 +FUQ O51 MO5 O52 89.15 11.07 +FUQ O51 MO5 O45 89.15 11.07 +FUQ O51 MO5 O55 159.64 8.6 +FUQ O51 MO5 O53 89.15 11.07 +FUQ O52 MO5 O45 159.64 8.6 +FUQ O52 MO5 O55 89.15 11.07 +FUQ O52 MO5 O53 89.15 11.07 +FUQ O45 MO5 O55 89.15 11.07 +FUQ O45 MO5 O53 89.15 11.07 +FUQ O55 MO5 O53 89.15 11.07 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FUQ acedrg 289 "dictionary generator" -FUQ acedrg_database 12 "data source" -FUQ rdkit 2019.09.1 "Chemoinformatics tool" -FUQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FUQ servalcat 0.4.62 'optimization tool' +FUQ acedrg 311 'dictionary generator' +FUQ 'acedrg_database' 12 'data source' +FUQ rdkit 2019.09.1 'Chemoinformatics tool' +FUQ servalcat 0.4.93 'optimization tool' +FUQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FV1.cif b/f/FV1.cif index 3382cf7c77..1f6c8a851d 100644 --- a/f/FV1.cif +++ b/f/FV1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level FV1 FV1 dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium NON-POLYMER 18 11 . data_comp_FV1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,25 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FV1 V V V V 5.00 -3.627 28.410 38.497 -FV1 O O O O2 0 0.251 27.665 41.526 -FV1 P P P P 0 -1.190 28.970 39.558 -FV1 C1 C1 C CH1 0 -1.059 28.177 41.182 -FV1 O1 O1 O O -1 -4.347 27.131 37.788 -FV1 C2 C2 C CH1 0 -0.310 28.751 42.305 -FV1 O2 O2 O O -1 -3.899 29.740 37.591 -FV1 C3 C3 C CH3 0 0.467 30.044 42.302 -FV1 O3 O3 O O -2 -4.264 28.618 39.987 -FV1 O1P O1P O O 0 0.180 29.160 38.929 -FV1 O2P O2P O OP -1 -2.009 28.124 38.595 -FV1 O3P O3P O OP -1 -1.825 30.346 39.666 -FV1 H1 H1 H H 0 -1.815 27.584 41.429 -FV1 HO1 HO1 H H 0 -5.206 27.244 37.793 -FV1 H2 H2 H H 0 -0.678 28.490 43.188 -FV1 HO2 HO2 H H 0 -4.748 29.913 37.580 -FV1 H3 H3 H H 0 0.658 30.322 41.385 -FV1 H3A H3A H H 0 1.311 29.917 42.779 -FV1 H3B H3B H H 0 -0.055 30.740 42.749 +FV1 V V V V 5.00 -4.097 29.255 39.320 +FV1 O O O O2 0 0.091 27.546 41.137 +FV1 P P P P 0 -1.600 29.313 39.849 +FV1 C1 C1 C CH1 0 -1.199 28.197 41.219 +FV1 O1 O1 O O -1 -4.608 27.750 39.273 +FV1 C2 C2 C CH1 0 -0.162 28.477 42.218 +FV1 O2 O2 O O -1 -4.420 29.753 37.820 +FV1 C3 C3 C CH3 0 0.731 29.692 42.274 +FV1 O3 O3 O O -1 -5.399 29.729 40.101 +FV1 O1P O1P O O 0 -0.375 29.606 38.999 +FV1 O2P O2P O OP -1 -2.654 28.709 38.936 +FV1 O3P O3P O OP -1 -2.135 30.641 40.357 +FV1 H1 H1 H H 0 -1.941 27.613 41.523 +FV1 HO1 HO1 H H 0 -5.304 27.671 38.763 +FV1 H2 H2 H H 0 -0.352 28.060 43.098 +FV1 HO2 HO2 H H 0 -5.273 29.791 37.676 +FV1 H3 H3 H H 0 0.726 30.156 41.415 +FV1 H3A H3A H H 0 1.645 29.414 42.483 +FV1 H3B H3B H H 0 0.411 30.300 42.971 loop_ _chem_comp_acedrg.comp_id @@ -74,10 +73,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -FV1 V O2P SING n 1.63 0.04 1.63 0.04 -FV1 V O3 DOUB n 1.63 0.04 1.63 0.04 -FV1 O1 V SING n 1.63 0.04 1.63 0.04 -FV1 O2 V SING n 1.63 0.04 1.63 0.04 +FV1 V O2P SINGLE n 1.59 0.01 1.59 0.01 +FV1 V O3 SINGLE n 1.59 0.01 1.59 0.01 +FV1 O1 V SINGLE n 1.59 0.01 1.59 0.01 +FV1 O2 V SINGLE n 1.61 0.02 1.61 0.02 FV1 O C1 SINGLE n 1.446 0.0100 1.446 0.0100 FV1 O C2 SINGLE n 1.446 0.0100 1.446 0.0100 FV1 P O3P SINGLE n 1.523 0.0140 1.523 0.0140 @@ -129,12 +128,12 @@ FV1 C2 C3 H3B 109.581 1.50 FV1 H3 C3 H3A 109.371 1.50 FV1 H3 C3 H3B 109.371 1.50 FV1 H3A C3 H3B 109.371 1.50 -FV1 O2 V O1 109.435 2.647 -FV1 O2 V O3 109.435 2.647 -FV1 O2 V O2P 109.435 2.647 -FV1 O1 V O3 109.435 2.647 -FV1 O1 V O2P 109.435 2.647 -FV1 O3 V O2P 109.435 2.647 +FV1 O2 V O1 95.09 8.09 +FV1 O2 V O3 95.09 8.09 +FV1 O2 V O2P 95.09 8.09 +FV1 O1 V O3 89.56 7.97 +FV1 O1 V O2P 89.56 7.97 +FV1 O3 V O2P 164.22 9.78 loop_ _chem_comp_tor.comp_id @@ -146,11 +145,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -FV1 sp3_sp3_1 P C1 O C2 60.000 10.0 3 -FV1 sp3_sp3_13 H2 C2 O C1 -60.000 10.0 3 -FV1 sp3_sp3_15 O C1 P O2P -60.000 10.0 3 -FV1 sp3_sp3_6 P C1 C2 C3 -60.000 10.0 3 -FV1 sp3_sp3_24 O C2 C3 H3A -60.000 10.0 3 +FV1 sp3_sp3_1 P C1 O C2 60.000 10.0 3 +FV1 sp3_sp3_2 H2 C2 O C1 -60.000 10.0 3 +FV1 sp3_sp3_3 O C1 P O2P -60.000 10.0 3 +FV1 sp3_sp3_4 P C1 C2 C3 -60.000 10.0 3 +FV1 sp3_sp3_5 O C2 C3 H3A -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -160,9 +159,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -FV1 chir_1 C1 P O C2 negative -FV1 chir_2 C2 O C1 C3 positive -FV1 chir_3 P O3P O2P O1P both +FV1 chir_1 P O3P O2P O1P both +FV1 chir_2 C1 P O C2 negative +FV1 chir_3 C2 O C1 C3 positive loop_ _chem_comp_ring_atom.comp_id @@ -178,14 +177,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FV1 acedrg 290 "dictionary generator" -FV1 acedrg_database 12 "data source" -FV1 rdkit 2019.09.1 "Chemoinformatics tool" -FV1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -FV1 servalcat 0.4.62 'optimization tool' +FV1 acedrg 311 'dictionary generator' +FV1 'acedrg_database' 12 'data source' +FV1 rdkit 2019.09.1 'Chemoinformatics tool' +FV1 servalcat 0.4.93 'optimization tool' +FV1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/f/FV2.cif b/f/FV2.cif index 6432bd50f9..690c0d25c8 100644 --- a/f/FV2.cif +++ b/f/FV2.cif @@ -13,50 +13,51 @@ data_comp_FV2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -FV2 O3 O O -2.00 45.916 34.931 31.603 -FV2 O1 O O -2.00 43.772 34.914 33.196 -FV2 O11 O O -2.00 46.598 30.966 31.167 -FV2 O12 O O -2.00 46.656 31.238 33.690 -FV2 O13 O O -2.00 42.238 30.553 28.630 -FV2 O14 O O -2.00 43.601 29.956 27.345 -FV2 O15 O O -2.00 43.188 32.283 27.319 -FV2 O16 O O -2.00 47.523 30.927 29.307 -FV2 O17 O O -2.00 46.398 30.134 26.229 -FV2 O18 O O -2.00 48.861 30.847 31.664 -FV2 O19 O O -2.00 47.460 28.733 30.109 -FV2 O2 O O -2.00 43.831 35.044 30.854 -FV2 O20 O O -2.00 47.600 31.956 26.888 -FV2 O22 O O -2.00 45.362 31.555 27.902 -FV2 O24 O O -2.00 43.323 32.818 31.950 -FV2 O25 O O -2.00 44.715 30.623 29.797 -FV2 O26 O O -2.00 47.607 32.893 31.975 -FV2 O27 O O -2.00 46.668 35.632 33.706 -FV2 O28 O O -2.00 46.291 29.206 28.326 -FV2 O29 O O -2.00 48.213 29.847 27.272 -FV2 O33 O O -2.00 47.927 33.945 34.122 -FV2 O34 O O -2.00 49.538 32.303 30.247 -FV2 O35 O O -2.00 47.670 33.190 29.622 -FV2 O36 O O -2.00 45.435 28.677 30.675 -FV2 O4 O O -2.00 45.524 33.409 33.248 -FV2 O5 O O -2.00 45.186 32.731 31.059 -FV2 O6 O O -2.00 43.367 32.352 29.658 -FV2 O7 O O -2.00 44.807 31.060 32.426 -FV2 O8 O O -2.00 42.718 30.527 31.560 -FV2 O9 O O -2.00 48.128 35.122 31.949 -FV2 MO1 MO MO 0.00 44.547 34.000 31.990 -FV2 MO2 MO MO 0.00 43.972 31.544 31.026 -FV2 MO3 MO MO 0.00 46.934 34.236 32.773 -FV2 MO4 MO MO 0.00 46.136 32.115 32.330 -FV2 MO5 MO MO 0.00 43.801 31.205 28.481 -FV2 MO6 MO MO 0.00 47.946 31.870 30.659 -FV2 MO7 MO MO 0.00 46.267 29.921 29.868 -FV2 MO8 MO MO 0.00 46.837 30.715 27.765 +FV2 O3 O3 O O -2.00 45.916 34.932 31.606 +FV2 O1 O1 O O -1 43.771 34.915 33.196 +FV2 O11 O11 O O -2.00 46.598 30.967 31.167 +FV2 O12 O12 O O -1 46.656 31.239 33.691 +FV2 O13 O13 O O -1 42.238 30.551 28.630 +FV2 O14 O14 O O -1 43.602 29.955 27.346 +FV2 O15 O15 O O -1 43.188 32.282 27.318 +FV2 O16 O16 O O -2.00 47.519 30.930 29.305 +FV2 O17 O17 O O -1 46.397 30.132 26.226 +FV2 O18 O18 O O -1 48.860 30.848 31.664 +FV2 O19 O19 O O -1 47.461 28.735 30.106 +FV2 O2 O2 O O -1 43.832 35.044 30.851 +FV2 O20 O20 O O -1 47.587 31.958 26.889 +FV2 O22 O22 O O -2.00 45.362 31.556 27.904 +FV2 O24 O24 O O -2.00 43.322 32.820 31.949 +FV2 O25 O25 O O -2.00 44.714 30.623 29.798 +FV2 O26 O26 O O -2.00 47.610 32.892 31.976 +FV2 O27 O27 O O -1 46.668 35.630 33.706 +FV2 O28 O28 O O -2.00 46.291 29.201 28.329 +FV2 O29 O29 O O -1 48.223 29.862 27.277 +FV2 O33 O33 O O -1 47.925 33.947 34.125 +FV2 O34 O34 O O -1 49.538 32.300 30.244 +FV2 O35 O35 O O -1 47.672 33.192 29.623 +FV2 O36 O36 O O -1 45.439 28.675 30.676 +FV2 O4 O4 O O -2.00 45.522 33.409 33.248 +FV2 O5 O5 O O -2.00 45.188 32.733 31.060 +FV2 O6 O6 O O -2.00 43.365 32.351 29.658 +FV2 O7 O7 O O -2.00 44.810 31.059 32.424 +FV2 O8 O8 O O -1 42.719 30.528 31.560 +FV2 O9 O9 O O -1 48.124 35.123 31.948 +FV2 MO1 MO1 MO MO 0.00 44.546 34.002 31.989 +FV2 MO2 MO2 MO MO 0.00 43.973 31.546 31.027 +FV2 MO3 MO3 MO MO 0.00 46.933 34.233 32.774 +FV2 MO4 MO4 MO MO 0.00 46.137 32.117 32.330 +FV2 MO5 MO5 MO MO 0.00 43.801 31.205 28.482 +FV2 MO6 MO6 MO MO 0.00 47.946 31.870 30.658 +FV2 MO7 MO7 MO MO 0.00 46.267 29.921 29.868 +FV2 MO8 MO8 MO MO 0.00 46.833 30.711 27.764 loop_ _chem_comp_bond.comp_id @@ -121,11 +122,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -FV2 acedrg 302 'dictionary generator' +FV2 acedrg 311 'dictionary generator' FV2 'acedrg_database' 12 'data source' FV2 rdkit 2019.09.1 'Chemoinformatics tool' -FV2 servalcat 0.4.92 'optimization tool' -FV2 metalCoord 0.1.51 'metal coordination analysis' +FV2 metalCoord 0.1.63 'metal coordination analysis' +FV2 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -134,123 +135,123 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -FV2 O3 MO1 O1 89.162 10.992 -FV2 O3 MO1 O2 89.162 10.992 -FV2 O3 MO1 O24 159.793 8.582 -FV2 O3 MO1 O4 89.162 10.992 -FV2 O3 MO1 O5 89.162 10.992 -FV2 O1 MO1 O2 89.162 10.992 -FV2 O1 MO1 O24 89.162 10.992 -FV2 O1 MO1 O4 89.162 10.992 -FV2 O1 MO1 O5 159.793 8.582 -FV2 O2 MO1 O24 89.162 10.992 -FV2 O2 MO1 O4 159.733 8.436 -FV2 O2 MO1 O5 89.162 10.992 -FV2 O24 MO1 O4 89.162 10.992 -FV2 O24 MO1 O5 89.162 10.992 -FV2 O4 MO1 O5 89.162 10.992 -FV2 O25 MO2 O6 89.156 11.015 -FV2 O25 MO2 O8 89.156 11.015 -FV2 O25 MO2 O7 89.156 11.015 -FV2 O25 MO2 O24 159.731 8.547 -FV2 O25 MO2 O5 89.156 11.015 -FV2 O6 MO2 O8 89.156 11.015 -FV2 O6 MO2 O7 159.676 8.413 -FV2 O6 MO2 O24 89.156 11.015 -FV2 O6 MO2 O5 89.156 11.015 -FV2 O8 MO2 O7 89.156 11.015 -FV2 O8 MO2 O24 89.156 11.015 -FV2 O8 MO2 O5 159.731 8.547 -FV2 O7 MO2 O24 89.156 11.015 -FV2 O7 MO2 O5 89.156 11.015 -FV2 O24 MO2 O5 89.156 11.015 -FV2 O3 MO3 O4 89.158 10.971 -FV2 O3 MO3 O26 89.158 10.971 -FV2 O3 MO3 O27 89.158 10.971 -FV2 O3 MO3 O33 159.868 8.64 -FV2 O3 MO3 O9 89.158 10.971 -FV2 O4 MO3 O26 89.158 10.971 -FV2 O4 MO3 O27 89.158 10.971 -FV2 O4 MO3 O33 89.158 10.971 -FV2 O4 MO3 O9 159.868 8.64 -FV2 O26 MO3 O27 159.804 8.487 -FV2 O26 MO3 O33 89.158 10.971 -FV2 O26 MO3 O9 89.158 10.971 -FV2 O27 MO3 O33 89.158 10.971 -FV2 O27 MO3 O9 89.158 10.971 -FV2 O33 MO3 O9 89.158 10.971 -FV2 O11 MO4 O12 89.157 10.989 -FV2 O11 MO4 O7 89.157 10.989 -FV2 O11 MO4 O4 159.742 8.433 -FV2 O11 MO4 O5 89.157 10.989 -FV2 O11 MO4 O26 89.157 10.989 -FV2 O12 MO4 O7 89.157 10.989 -FV2 O12 MO4 O4 89.157 10.989 -FV2 O12 MO4 O5 159.742 8.433 -FV2 O12 MO4 O26 89.157 10.989 -FV2 O7 MO4 O4 89.157 10.989 -FV2 O7 MO4 O5 89.157 10.989 -FV2 O7 MO4 O26 159.8 8.576 -FV2 O4 MO4 O5 89.157 10.989 -FV2 O4 MO4 O26 89.157 10.989 -FV2 O5 MO4 O26 89.157 10.989 -FV2 O13 MO5 O14 89.157 10.984 -FV2 O13 MO5 O25 89.157 10.984 -FV2 O13 MO5 O15 89.157 10.984 -FV2 O13 MO5 O22 159.77 8.478 -FV2 O13 MO5 O6 89.157 10.984 -FV2 O14 MO5 O25 89.157 10.984 -FV2 O14 MO5 O15 89.157 10.984 -FV2 O14 MO5 O22 89.157 10.984 -FV2 O14 MO5 O6 159.716 8.344 -FV2 O25 MO5 O15 159.716 8.344 -FV2 O25 MO5 O22 89.157 10.984 -FV2 O25 MO5 O6 89.157 10.984 -FV2 O15 MO5 O22 89.157 10.984 -FV2 O15 MO5 O6 89.157 10.984 -FV2 O22 MO5 O6 89.157 10.984 -FV2 O16 MO6 O34 89.162 10.977 -FV2 O16 MO6 O35 89.162 10.977 -FV2 O16 MO6 O11 89.162 10.977 -FV2 O16 MO6 O18 89.162 10.977 -FV2 O16 MO6 O26 159.849 8.653 -FV2 O34 MO6 O35 89.162 10.977 -FV2 O34 MO6 O11 159.849 8.653 -FV2 O34 MO6 O18 89.162 10.977 -FV2 O34 MO6 O26 89.162 10.977 -FV2 O35 MO6 O11 89.162 10.977 -FV2 O35 MO6 O18 159.849 8.653 -FV2 O35 MO6 O26 89.162 10.977 -FV2 O11 MO6 O18 89.162 10.977 -FV2 O11 MO6 O26 89.162 10.977 -FV2 O18 MO6 O26 89.162 10.977 -FV2 O16 MO7 O19 89.152 11.023 -FV2 O16 MO7 O25 89.152 11.023 -FV2 O16 MO7 O28 89.152 11.023 -FV2 O16 MO7 O11 89.152 11.023 -FV2 O16 MO7 O36 159.734 8.593 -FV2 O19 MO7 O25 159.675 8.449 -FV2 O19 MO7 O28 89.152 11.023 -FV2 O19 MO7 O11 89.152 11.023 -FV2 O19 MO7 O36 89.152 11.023 -FV2 O25 MO7 O28 89.152 11.023 -FV2 O25 MO7 O11 89.152 11.023 -FV2 O25 MO7 O36 89.152 11.023 -FV2 O28 MO7 O11 159.675 8.449 -FV2 O28 MO7 O36 89.152 11.023 -FV2 O11 MO7 O36 89.152 11.023 -FV2 O16 MO8 O28 89.155 11.032 -FV2 O16 MO8 O29 89.155 11.032 -FV2 O16 MO8 O17 159.609 8.327 -FV2 O16 MO8 O22 89.155 11.032 -FV2 O16 MO8 O20 89.155 11.032 -FV2 O28 MO8 O29 89.155 11.032 -FV2 O28 MO8 O17 89.155 11.032 -FV2 O28 MO8 O22 89.155 11.032 -FV2 O28 MO8 O20 159.609 8.327 -FV2 O29 MO8 O17 89.155 11.032 -FV2 O29 MO8 O22 159.609 8.327 -FV2 O29 MO8 O20 89.155 11.032 -FV2 O17 MO8 O22 89.155 11.032 -FV2 O17 MO8 O20 89.155 11.032 -FV2 O22 MO8 O20 89.155 11.032 +FV2 O3 MO1 O1 89.16 10.98 +FV2 O3 MO1 O2 89.16 10.98 +FV2 O3 MO1 O24 159.79 8.51 +FV2 O3 MO1 O4 89.16 10.98 +FV2 O3 MO1 O5 89.16 10.98 +FV2 O1 MO1 O2 89.16 10.98 +FV2 O1 MO1 O24 89.16 10.98 +FV2 O1 MO1 O4 89.16 10.98 +FV2 O1 MO1 O5 159.79 8.51 +FV2 O2 MO1 O24 89.16 10.98 +FV2 O2 MO1 O4 159.74 8.38 +FV2 O2 MO1 O5 89.16 10.98 +FV2 O24 MO1 O4 89.16 10.98 +FV2 O24 MO1 O5 89.16 10.98 +FV2 O4 MO1 O5 89.16 10.98 +FV2 O25 MO2 O6 89.16 11.01 +FV2 O25 MO2 O8 89.16 11.01 +FV2 O25 MO2 O7 89.16 11.01 +FV2 O25 MO2 O24 159.78 8.65 +FV2 O25 MO2 O5 89.16 11.01 +FV2 O6 MO2 O8 89.16 11.01 +FV2 O6 MO2 O7 159.78 8.65 +FV2 O6 MO2 O24 89.16 11.01 +FV2 O6 MO2 O5 89.16 11.01 +FV2 O8 MO2 O7 89.16 11.01 +FV2 O8 MO2 O24 89.16 11.01 +FV2 O8 MO2 O5 159.78 8.65 +FV2 O7 MO2 O24 89.16 11.01 +FV2 O7 MO2 O5 89.16 11.01 +FV2 O24 MO2 O5 89.16 11.01 +FV2 O3 MO3 O4 89.15 11.03 +FV2 O3 MO3 O26 89.15 11.03 +FV2 O3 MO3 O27 89.15 11.03 +FV2 O3 MO3 O33 159.65 8.4 +FV2 O3 MO3 O9 89.15 11.03 +FV2 O4 MO3 O26 89.15 11.03 +FV2 O4 MO3 O27 89.15 11.03 +FV2 O4 MO3 O33 89.15 11.03 +FV2 O4 MO3 O9 159.71 8.53 +FV2 O26 MO3 O27 159.71 8.53 +FV2 O26 MO3 O33 89.15 11.03 +FV2 O26 MO3 O9 89.15 11.03 +FV2 O27 MO3 O33 89.15 11.03 +FV2 O27 MO3 O9 89.15 11.03 +FV2 O33 MO3 O9 89.15 11.03 +FV2 O11 MO4 O12 89.15 11.02 +FV2 O11 MO4 O7 89.15 11.02 +FV2 O11 MO4 O4 159.66 8.42 +FV2 O11 MO4 O5 89.15 11.02 +FV2 O11 MO4 O26 89.15 11.02 +FV2 O12 MO4 O7 89.15 11.02 +FV2 O12 MO4 O4 89.15 11.02 +FV2 O12 MO4 O5 159.66 8.42 +FV2 O12 MO4 O26 89.15 11.02 +FV2 O7 MO4 O4 89.15 11.02 +FV2 O7 MO4 O5 89.15 11.02 +FV2 O7 MO4 O26 159.66 8.42 +FV2 O4 MO4 O5 89.15 11.02 +FV2 O4 MO4 O26 89.15 11.02 +FV2 O5 MO4 O26 89.15 11.02 +FV2 O13 MO5 O14 89.16 10.97 +FV2 O13 MO5 O25 89.16 10.97 +FV2 O13 MO5 O15 89.16 10.97 +FV2 O13 MO5 O22 159.75 8.39 +FV2 O13 MO5 O6 89.16 10.97 +FV2 O14 MO5 O25 89.16 10.97 +FV2 O14 MO5 O15 89.16 10.97 +FV2 O14 MO5 O22 89.16 10.97 +FV2 O14 MO5 O6 159.8 8.53 +FV2 O25 MO5 O15 159.75 8.39 +FV2 O25 MO5 O22 89.16 10.97 +FV2 O25 MO5 O6 89.16 10.97 +FV2 O15 MO5 O22 89.16 10.97 +FV2 O15 MO5 O6 89.16 10.97 +FV2 O22 MO5 O6 89.16 10.97 +FV2 O16 MO6 O34 89.16 11.0 +FV2 O16 MO6 O35 89.16 11.0 +FV2 O16 MO6 O11 89.16 11.0 +FV2 O16 MO6 O18 89.16 11.0 +FV2 O16 MO6 O26 159.78 8.59 +FV2 O34 MO6 O35 89.16 11.0 +FV2 O34 MO6 O11 159.78 8.59 +FV2 O34 MO6 O18 89.16 11.0 +FV2 O34 MO6 O26 89.16 11.0 +FV2 O35 MO6 O11 89.16 11.0 +FV2 O35 MO6 O18 159.78 8.59 +FV2 O35 MO6 O26 89.16 11.0 +FV2 O11 MO6 O18 89.16 11.0 +FV2 O11 MO6 O26 89.16 11.0 +FV2 O18 MO6 O26 89.16 11.0 +FV2 O16 MO7 O19 89.15 11.03 +FV2 O16 MO7 O25 89.15 11.03 +FV2 O16 MO7 O28 89.15 11.03 +FV2 O16 MO7 O11 89.15 11.03 +FV2 O16 MO7 O36 159.67 8.5 +FV2 O19 MO7 O25 159.73 8.65 +FV2 O19 MO7 O28 89.15 11.03 +FV2 O19 MO7 O11 89.15 11.03 +FV2 O19 MO7 O36 89.15 11.03 +FV2 O25 MO7 O28 89.15 11.03 +FV2 O25 MO7 O11 89.15 11.03 +FV2 O25 MO7 O36 89.15 11.03 +FV2 O28 MO7 O11 159.73 8.65 +FV2 O28 MO7 O36 89.15 11.03 +FV2 O11 MO7 O36 89.15 11.03 +FV2 O16 MO8 O28 89.15 11.05 +FV2 O16 MO8 O29 89.15 11.05 +FV2 O16 MO8 O17 159.7 8.72 +FV2 O16 MO8 O22 89.15 11.05 +FV2 O16 MO8 O20 89.15 11.05 +FV2 O28 MO8 O29 89.15 11.05 +FV2 O28 MO8 O17 89.15 11.05 +FV2 O28 MO8 O22 89.15 11.05 +FV2 O28 MO8 O20 159.7 8.72 +FV2 O29 MO8 O17 89.15 11.05 +FV2 O29 MO8 O22 159.7 8.72 +FV2 O29 MO8 O20 89.15 11.05 +FV2 O17 MO8 O22 89.15 11.05 +FV2 O17 MO8 O20 89.15 11.05 +FV2 O22 MO8 O20 89.15 11.05 diff --git a/g/G2O.cif b/g/G2O.cif new file mode 100644 index 0000000000..739ba33d2b --- /dev/null +++ b/g/G2O.cif @@ -0,0 +1,970 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +G2O G2O "Chlorophyll A ester" NON-POLYMER 134 64 . + +data_comp_G2O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +G2O MG MG MG MG 2.00 199.116 211.656 246.561 +G2O C1 C1 C CH2 0 193.204 218.484 245.752 +G2O C2 C2 C C1 0 192.489 218.600 247.069 +G2O C3 C3 C C 0 191.179 218.737 247.331 +G2O C4 C4 C CH3 0 190.686 218.832 248.755 +G2O C5 C5 C CH2 0 190.030 218.785 246.326 +G2O C6 C6 C C1 0 189.526 220.161 245.999 +G2O NB NB N NRD5 -1 197.408 210.723 247.379 +G2O ND ND N NRD5 -1 200.748 212.519 245.814 +G2O C10 C10 C CH2 0 187.774 221.757 243.739 +G2O C11 C11 C CH2 0 187.694 220.679 242.617 +G2O C12 C12 C CH2 0 186.505 219.682 242.594 +G2O C13 C13 C CH1 0 186.569 218.408 243.518 +G2O C14 C14 C CH3 0 186.179 218.732 244.992 +G2O C15 C15 C CH2 0 187.855 217.514 243.373 +G2O C16 C16 C CH2 0 187.860 216.123 244.049 +G2O C17 C17 C CH2 0 186.921 215.010 243.537 +G2O C18 C18 C CH1 0 186.594 213.873 244.540 +G2O C19 C19 C CH3 0 185.395 214.206 245.457 +G2O C1A C1A C CR5 0 198.810 214.903 246.851 +G2O C1B C1B C CR5 0 196.307 211.343 247.876 +G2O C1C C1C C CR5 0 199.404 208.572 246.274 +G2O C1D C1D C CR5 0 201.873 211.985 245.206 +G2O C20 C20 C CH3 0 186.399 212.507 243.854 +G2O C2A C2A C CH1 0 197.966 216.029 247.441 +G2O C2B C2B C CR5 0 195.318 210.390 248.106 +G2O C2C C2C C CR5 0 200.283 207.582 245.884 +G2O C2D C2D C CR5 0 202.685 213.048 244.742 +G2O C3A C3A C CH1 0 196.991 215.222 248.365 +G2O C3B C3B C CR5 0 195.833 209.118 247.734 +G2O C3C C3C C CR5 0 201.406 208.197 245.394 +G2O C3D C3D C CR55 0 202.022 214.247 245.109 +G2O C4A C4A C CR5 0 197.157 213.804 247.825 +G2O C4B C4B C CR5 0 197.142 209.358 247.308 +G2O C4C C4C C CR5 0 201.202 209.560 245.486 +G2O C4D C4D C CR55 0 200.850 213.890 245.757 +G2O C7 C7 C C1 0 189.852 220.907 244.958 +G2O C8 C8 C CH1 0 189.148 222.109 244.363 +G2O C9 C9 C CH3 0 189.059 223.283 245.350 +G2O CAA CAA C CH2 0 197.296 217.034 246.471 +G2O CAB CAB C C1 0 195.051 207.850 247.861 +G2O CAC CAC C CH2 0 202.646 207.522 244.863 +G2O CAD CAD C CR5 0 202.094 215.710 245.053 +G2O CBA CBA C CH2 0 196.371 216.484 245.374 +G2O CBB CBB C C2 0 195.246 206.610 247.469 +G2O CBC CBC C CH3 0 203.703 207.307 245.939 +G2O CBD CBD C CH1 0 200.835 216.256 245.836 +G2O CED CED C CH3 0 202.280 219.148 247.699 +G2O CGA CGA C C 0 195.313 217.467 244.948 +G2O CGD CGD C C 0 201.359 217.030 247.035 +G2O CHA CHA C CR5 0 200.040 215.010 246.206 +G2O CHB CHB C C1 0 196.235 212.779 248.108 +G2O CHC CHC C C1 0 198.114 208.431 246.836 +G2O CHD CHD C C1 0 202.073 210.603 245.098 +G2O CMA CMA C CH3 0 197.317 215.343 249.857 +G2O CMB CMB C CH3 0 193.932 210.637 248.637 +G2O CMC CMC C CH3 0 200.078 206.092 245.986 +G2O CMD CMD C CH3 0 203.992 212.987 244.020 +G2O NA NA N NRD5 1 198.259 213.656 247.065 +G2O NC NC N NRD5 1 199.970 209.778 246.026 +G2O O1A O1A O O 0 195.320 218.073 243.900 +G2O O1D O1D O O 0 201.438 216.576 248.146 +G2O O2A O2A O O 0 194.343 217.591 245.887 +G2O O2D O2D O O 0 201.728 218.274 246.680 +G2O OBD OBD O O 0 202.926 216.444 244.539 +G2O H1 H1 H H 0 193.517 219.370 245.466 +G2O H2 H2 H H 0 192.603 218.130 245.064 +G2O H3 H3 H H 0 193.072 218.569 247.811 +G2O H4 H4 H H 0 191.429 218.779 249.376 +G2O H5 H5 H H 0 190.073 218.102 248.940 +G2O H6 H6 H H 0 190.226 219.676 248.888 +G2O H7 H7 H H 0 189.278 218.248 246.675 +G2O H8 H8 H H 0 190.315 218.345 245.494 +G2O H9 H9 H H 0 188.918 220.498 246.619 +G2O H11 H11 H H 0 187.176 221.482 244.465 +G2O H12 H12 H H 0 187.394 222.582 243.365 +G2O H13 H13 H H 0 188.528 220.167 242.611 +G2O H14 H14 H H 0 187.679 221.159 241.760 +G2O H15 H15 H H 0 186.403 219.370 241.669 +G2O H16 H16 H H 0 185.688 220.182 242.813 +G2O H17 H17 H H 0 185.843 217.837 243.153 +G2O H18 H18 H H 0 186.097 217.913 245.507 +G2O H19 H19 H H 0 185.327 219.202 245.009 +G2O H20 H20 H H 0 186.858 219.294 245.393 +G2O H21 H21 H H 0 188.619 218.018 243.726 +G2O H22 H22 H H 0 188.022 217.378 242.414 +G2O H23 H23 H H 0 187.693 216.250 245.008 +G2O H24 H24 H H 0 188.777 215.776 243.987 +G2O H25 H25 H H 0 187.339 214.615 242.741 +G2O H26 H26 H H 0 186.078 215.421 243.243 +G2O H27 H27 H H 0 187.382 213.772 245.135 +G2O H28 H28 H H 0 185.260 213.485 246.098 +G2O H29 H29 H H 0 184.591 214.315 244.921 +G2O H30 H30 H H 0 185.574 215.031 245.940 +G2O H31 H31 H H 0 187.201 212.278 243.354 +G2O H32 H32 H H 0 185.641 212.549 243.246 +G2O H33 H33 H H 0 186.237 211.822 244.526 +G2O H71 H71 H H 0 198.583 216.573 247.999 +G2O H72 H72 H H 0 196.044 215.512 248.273 +G2O H34 H34 H H 0 190.650 220.658 244.519 +G2O H36 H36 H H 0 189.691 222.412 243.591 +G2O H37 H37 H H 0 189.943 223.479 245.704 +G2O H38 H38 H H 0 188.464 223.051 246.082 +G2O H39 H39 H H 0 188.716 224.070 244.892 +G2O H40 H40 H H 0 198.011 217.547 246.031 +G2O H41 H41 H H 0 196.781 217.675 247.015 +G2O H42 H42 H H 0 194.240 207.923 248.339 +G2O H43 H43 H H 0 203.034 208.073 244.145 +G2O H44 H44 H H 0 202.412 206.652 244.467 +G2O H45 H45 H H 0 195.931 215.665 245.685 +G2O H46 H46 H H 0 196.915 216.246 244.593 +G2O H47 H47 H H 0 194.618 205.945 247.695 +G2O H48 H48 H H 0 195.995 206.387 246.944 +G2O H49 H49 H H 0 204.481 206.867 245.550 +G2O H50 H50 H H 0 203.336 206.748 246.649 +G2O H51 H51 H H 0 203.970 208.168 246.311 +G2O H52 H52 H H 0 200.273 216.859 245.280 +G2O H53 H53 H H 0 201.624 219.279 248.402 +G2O H54 H54 H H 0 202.505 220.005 247.301 +G2O H55 H55 H H 0 203.081 218.744 248.072 +G2O H56 H56 H H 0 195.437 213.060 248.524 +G2O H57 H57 H H 0 197.850 207.534 246.963 +G2O H58 H58 H H 0 202.903 210.348 244.721 +G2O H59 H59 H H 0 196.676 214.823 250.377 +G2O H60 H60 H H 0 197.268 216.277 250.134 +G2O H61 H61 H H 0 198.215 215.003 250.030 +G2O H62 H62 H H 0 193.291 210.088 248.157 +G2O H63 H63 H H 0 193.689 211.569 248.520 +G2O H64 H64 H H 0 193.901 210.414 249.581 +G2O H65 H65 H H 0 200.410 205.655 245.186 +G2O H66 H66 H H 0 199.135 205.887 246.078 +G2O H67 H67 H H 0 200.556 205.750 246.759 +G2O H68 H68 H H 0 204.089 213.774 243.458 +G2O H69 H69 H H 0 204.020 212.189 243.465 +G2O H70 H70 H H 0 204.718 212.958 244.665 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +G2O C1 C(CCH)(OC)(H)2 +G2O C2 C(CHHO)(CCC)(H) +G2O C3 C(CCHH)(CH3)(CCH) +G2O C4 C(CCC)(H)3 +G2O C5 C(CCC)(CCH)(H)2 +G2O C6 C(CCHH)(CCH)(H) +G2O NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +G2O ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +G2O C10 C(CCCH)(CCHH)(H)2 +G2O C11 C(CCHH)2(H)2 +G2O C12 C(CCCH)(CCHH)(H)2 +G2O C13 C(CCHH)2(CH3)(H) +G2O C14 C(CCCH)(H)3 +G2O C15 C(CCCH)(CCHH)(H)2 +G2O C16 C(CCHH)2(H)2 +G2O C17 C(CCCH)(CCHH)(H)2 +G2O C18 C(CCHH)(CH3)2(H) +G2O C19 C(CCCH)(H)3 +G2O C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +G2O C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +G2O C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G2O C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5a]H){2|C<3>} +G2O C20 C(CCCH)(H)3 +G2O C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +G2O C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +G2O C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +G2O C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +G2O C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +G2O C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +G2O C3C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +G2O C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +G2O C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +G2O C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G2O C4C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +G2O C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +G2O C7 C(CCCH)(CCH)(H) +G2O C8 C(CCHH)(CH3)(CCH)(H) +G2O C9 C(CCCH)(H)3 +G2O CAA C(C[5]C[5]2H)(CCHH)(H)2 +G2O CAB C(C[5a]C[5a]2)(CHH)(H) +G2O CAC C(C[5a]C[5a]2)(CH3)(H)2 +G2O CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +G2O CBA C(CC[5]HH)(COO)(H)2 +G2O CBB C(CC[5a]H)(H)2 +G2O CBC C(CC[5a]HH)(H)3 +G2O CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +G2O CED C(OC)(H)3 +G2O CGA C(CCHH)(OC)(O) +G2O CGD C(C[5]C[5]2H)(OC)(O) +G2O CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +G2O CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +G2O CHC C(C[5a]C[5a]N[5a])2(H) +G2O CHD C(C[5a]C[5a]N[5a])2(H) +G2O CMA C(C[5]C[5]2H)(H)3 +G2O CMB C(C[5a]C[5a]2)(H)3 +G2O CMC C(C[5a]C[5a]2)(H)3 +G2O CMD C(C[5a]C[5,5a]C[5a])(H)3 +G2O NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +G2O NC N[5a](C[5a]C[5a]C)2{2|C<4>} +G2O O1A O(CCO) +G2O O1D O(CC[5]O) +G2O O2A O(CCHH)(CCO) +G2O O2D O(CC[5]O)(CH3) +G2O OBD O(C[5]C[5,5a]C[5]) +G2O H1 H(CCHO) +G2O H2 H(CCHO) +G2O H3 H(CCC) +G2O H4 H(CCHH) +G2O H5 H(CCHH) +G2O H6 H(CCHH) +G2O H7 H(CCCH) +G2O H8 H(CCCH) +G2O H9 H(CCC) +G2O H11 H(CCCH) +G2O H12 H(CCCH) +G2O H13 H(CCCH) +G2O H14 H(CCCH) +G2O H15 H(CCCH) +G2O H16 H(CCCH) +G2O H17 H(CC3) +G2O H18 H(CCHH) +G2O H19 H(CCHH) +G2O H20 H(CCHH) +G2O H21 H(CCCH) +G2O H22 H(CCCH) +G2O H23 H(CCCH) +G2O H24 H(CCCH) +G2O H25 H(CCCH) +G2O H26 H(CCCH) +G2O H27 H(CC3) +G2O H28 H(CCHH) +G2O H29 H(CCHH) +G2O H30 H(CCHH) +G2O H31 H(CCHH) +G2O H32 H(CCHH) +G2O H33 H(CCHH) +G2O H71 H(C[5]C[5]2C) +G2O H72 H(C[5]C[5]2C) +G2O H34 H(CCC) +G2O H36 H(CC3) +G2O H37 H(CCHH) +G2O H38 H(CCHH) +G2O H39 H(CCHH) +G2O H40 H(CC[5]CH) +G2O H41 H(CC[5]CH) +G2O H42 H(CC[5a]C) +G2O H43 H(CC[5a]CH) +G2O H44 H(CC[5a]CH) +G2O H45 H(CCCH) +G2O H46 H(CCCH) +G2O H47 H(CCH) +G2O H48 H(CCH) +G2O H49 H(CCHH) +G2O H50 H(CCHH) +G2O H51 H(CCHH) +G2O H52 H(C[5]C[5]2C) +G2O H53 H(CHHO) +G2O H54 H(CHHO) +G2O H55 H(CHHO) +G2O H56 H(CC[5a]C[5]) +G2O H57 H(CC[5a]2) +G2O H58 H(CC[5a]2) +G2O H59 H(CC[5]HH) +G2O H60 H(CC[5]HH) +G2O H61 H(CC[5]HH) +G2O H62 H(CC[5a]HH) +G2O H63 H(CC[5a]HH) +G2O H64 H(CC[5a]HH) +G2O H65 H(CC[5a]HH) +G2O H66 H(CC[5a]HH) +G2O H67 H(CC[5a]HH) +G2O H68 H(CC[5a]HH) +G2O H69 H(CC[5a]HH) +G2O H70 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +G2O NB MG SINGLE n 2.13 0.09 2.13 0.09 +G2O ND MG SINGLE n 2.13 0.09 2.13 0.09 +G2O NA MG SINGLE n 2.13 0.09 2.13 0.09 +G2O NC MG SINGLE n 2.13 0.09 2.13 0.09 +G2O C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +G2O C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +G2O C2 C3 DOUBLE n 1.331 0.0100 1.331 0.0100 +G2O C3 C4 SINGLE n 1.501 0.0100 1.501 0.0100 +G2O C3 C5 SINGLE n 1.517 0.0100 1.517 0.0100 +G2O C5 C6 SINGLE n 1.487 0.0200 1.487 0.0200 +G2O C6 C7 DOUBLE n 1.316 0.0101 1.316 0.0101 +G2O NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +G2O NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +G2O ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +G2O ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +G2O C10 C11 SINGLE n 1.522 0.0200 1.522 0.0200 +G2O C10 C8 SINGLE n 1.528 0.0145 1.528 0.0145 +G2O C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +G2O C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +G2O C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +G2O C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +G2O C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +G2O C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +G2O C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +G2O C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +G2O C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +G2O C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +G2O C1A CHA SINGLE n 1.381 0.0127 1.381 0.0127 +G2O C1A NA DOUBLE n 1.369 0.0152 1.369 0.0152 +G2O C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +G2O C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +G2O C1C C2C SINGLE y 1.361 0.0165 1.361 0.0165 +G2O C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +G2O C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 +G2O C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +G2O C1D CHD DOUBLE n 1.393 0.0200 1.393 0.0200 +G2O C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +G2O C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +G2O C2B C3B SINGLE y 1.401 0.0200 1.401 0.0200 +G2O C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +G2O C2C C3C DOUBLE y 1.361 0.0149 1.361 0.0149 +G2O C2C CMC SINGLE n 1.501 0.0106 1.501 0.0106 +G2O C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +G2O C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +G2O C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +G2O C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +G2O C3B C4B DOUBLE y 1.388 0.0111 1.388 0.0111 +G2O C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 +G2O C3C C4C SINGLE y 1.374 0.0147 1.374 0.0147 +G2O C3C CAC SINGLE n 1.502 0.0103 1.502 0.0103 +G2O C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +G2O C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +G2O C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +G2O C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +G2O C4B CHC SINGLE n 1.407 0.0200 1.407 0.0200 +G2O C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +G2O C4C NC DOUBLE y 1.350 0.0200 1.350 0.0200 +G2O C4D CHA DOUBLE n 1.461 0.0200 1.461 0.0200 +G2O C7 C8 SINGLE n 1.505 0.0103 1.505 0.0103 +G2O C8 C9 SINGLE n 1.528 0.0118 1.528 0.0118 +G2O CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +G2O CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 +G2O CAC CBC SINGLE n 1.522 0.0170 1.522 0.0170 +G2O CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +G2O CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +G2O CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +G2O CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +G2O CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +G2O CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +G2O CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +G2O CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +G2O CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +G2O CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +G2O C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +G2O C1 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +G2O C2 H3 SINGLE n 1.085 0.0150 0.943 0.0155 +G2O C4 H4 SINGLE n 1.092 0.0100 0.969 0.0191 +G2O C4 H5 SINGLE n 1.092 0.0100 0.969 0.0191 +G2O C4 H6 SINGLE n 1.092 0.0100 0.969 0.0191 +G2O C5 H7 SINGLE n 1.092 0.0100 0.985 0.0200 +G2O C5 H8 SINGLE n 1.092 0.0100 0.985 0.0200 +G2O C6 H9 SINGLE n 1.085 0.0150 0.931 0.0133 +G2O C10 H11 SINGLE n 1.092 0.0100 0.981 0.0141 +G2O C10 H12 SINGLE n 1.092 0.0100 0.981 0.0141 +G2O C11 H13 SINGLE n 1.092 0.0100 0.982 0.0163 +G2O C11 H14 SINGLE n 1.092 0.0100 0.982 0.0163 +G2O C12 H15 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C12 H16 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C13 H17 SINGLE n 1.092 0.0100 0.994 0.0103 +G2O C14 H18 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C14 H19 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C14 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C15 H21 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C15 H22 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C16 H23 SINGLE n 1.092 0.0100 0.982 0.0163 +G2O C16 H24 SINGLE n 1.092 0.0100 0.982 0.0163 +G2O C17 H25 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C17 H26 SINGLE n 1.092 0.0100 0.982 0.0111 +G2O C18 H27 SINGLE n 1.092 0.0100 0.992 0.0164 +G2O C19 H28 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C19 H29 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C19 H30 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C20 H31 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C20 H32 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C20 H33 SINGLE n 1.092 0.0100 0.972 0.0156 +G2O C2A H71 SINGLE n 1.092 0.0100 0.992 0.0161 +G2O C3A H72 SINGLE n 1.092 0.0100 0.994 0.0103 +G2O C7 H34 SINGLE n 1.085 0.0150 0.943 0.0200 +G2O C8 H36 SINGLE n 1.092 0.0100 0.991 0.0144 +G2O C9 H37 SINGLE n 1.092 0.0100 0.972 0.0148 +G2O C9 H38 SINGLE n 1.092 0.0100 0.972 0.0148 +G2O C9 H39 SINGLE n 1.092 0.0100 0.972 0.0148 +G2O CAA H40 SINGLE n 1.092 0.0100 0.985 0.0191 +G2O CAA H41 SINGLE n 1.092 0.0100 0.985 0.0191 +G2O CAB H42 SINGLE n 1.085 0.0150 0.945 0.0100 +G2O CAC H43 SINGLE n 1.092 0.0100 0.985 0.0107 +G2O CAC H44 SINGLE n 1.092 0.0100 0.985 0.0107 +G2O CBA H45 SINGLE n 1.092 0.0100 0.981 0.0172 +G2O CBA H46 SINGLE n 1.092 0.0100 0.981 0.0172 +G2O CBB H47 SINGLE n 1.085 0.0150 0.943 0.0100 +G2O CBB H48 SINGLE n 1.085 0.0150 0.943 0.0100 +G2O CBC H49 SINGLE n 1.092 0.0100 0.975 0.0134 +G2O CBC H50 SINGLE n 1.092 0.0100 0.975 0.0134 +G2O CBC H51 SINGLE n 1.092 0.0100 0.975 0.0134 +G2O CBD H52 SINGLE n 1.092 0.0100 0.995 0.0100 +G2O CED H53 SINGLE n 1.092 0.0100 0.971 0.0163 +G2O CED H54 SINGLE n 1.092 0.0100 0.971 0.0163 +G2O CED H55 SINGLE n 1.092 0.0100 0.971 0.0163 +G2O CHB H56 SINGLE n 1.085 0.0150 0.944 0.0100 +G2O CHC H57 SINGLE n 1.085 0.0150 0.948 0.0107 +G2O CHD H58 SINGLE n 1.085 0.0150 0.948 0.0107 +G2O CMA H59 SINGLE n 1.092 0.0100 0.975 0.0200 +G2O CMA H60 SINGLE n 1.092 0.0100 0.975 0.0200 +G2O CMA H61 SINGLE n 1.092 0.0100 0.975 0.0200 +G2O CMB H62 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMB H63 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMB H64 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMC H65 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMC H66 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMC H67 SINGLE n 1.092 0.0100 0.971 0.0135 +G2O CMD H68 SINGLE n 1.092 0.0100 0.972 0.0113 +G2O CMD H69 SINGLE n 1.092 0.0100 0.972 0.0113 +G2O CMD H70 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +G2O MG NB C1B 127.1020 5.0 +G2O MG NB C4B 127.1020 5.0 +G2O MG ND C1D 126.8340 5.0 +G2O MG ND C4D 126.8340 5.0 +G2O MG NA C1A 125.9545 5.0 +G2O MG NA C4A 125.9545 5.0 +G2O MG NC C1C 127.3755 5.0 +G2O MG NC C4C 127.3755 5.0 +G2O C2 C1 O2A 109.743 3.00 +G2O C2 C1 H1 109.744 1.70 +G2O C2 C1 H2 109.744 1.70 +G2O O2A C1 H1 109.337 1.50 +G2O O2A C1 H2 109.337 1.50 +G2O H1 C1 H2 108.530 1.50 +G2O C1 C2 C3 126.687 1.50 +G2O C1 C2 H3 116.859 3.00 +G2O C3 C2 H3 116.454 1.50 +G2O C2 C3 C4 122.372 3.00 +G2O C2 C3 C5 123.031 3.00 +G2O C4 C3 C5 114.597 3.00 +G2O C3 C4 H4 109.593 1.50 +G2O C3 C4 H5 109.593 1.50 +G2O C3 C4 H6 109.593 1.50 +G2O H4 C4 H5 109.310 2.16 +G2O H4 C4 H6 109.310 2.16 +G2O H5 C4 H6 109.310 2.16 +G2O C3 C5 C6 110.957 3.00 +G2O C3 C5 H7 109.170 1.50 +G2O C3 C5 H8 109.170 1.50 +G2O C6 C5 H7 109.694 1.50 +G2O C6 C5 H8 109.694 1.50 +G2O H7 C5 H8 107.403 1.50 +G2O C5 C6 C7 125.325 3.00 +G2O C5 C6 H9 115.946 3.00 +G2O C7 C6 H9 118.728 3.00 +G2O C1B NB C4B 105.796 3.00 +G2O C1D ND C4D 106.332 3.00 +G2O C11 C10 C8 115.058 3.00 +G2O C11 C10 H11 108.411 1.50 +G2O C11 C10 H12 108.411 1.50 +G2O C8 C10 H11 108.960 1.50 +G2O C8 C10 H12 108.960 1.50 +G2O H11 C10 H12 107.516 1.50 +G2O C10 C11 C12 114.412 3.00 +G2O C10 C11 H13 108.686 1.50 +G2O C10 C11 H14 108.686 1.50 +G2O C12 C11 H13 108.686 1.50 +G2O C12 C11 H14 108.686 1.50 +G2O H13 C11 H14 107.566 1.82 +G2O C11 C12 C13 113.555 1.50 +G2O C11 C12 H15 108.411 1.50 +G2O C11 C12 H16 108.411 1.50 +G2O C13 C12 H15 108.535 1.50 +G2O C13 C12 H16 108.535 1.50 +G2O H15 C12 H16 107.516 1.50 +G2O C12 C13 C14 111.582 1.50 +G2O C12 C13 C15 112.181 3.00 +G2O C12 C13 H17 106.964 2.50 +G2O C14 C13 C15 111.582 1.50 +G2O C14 C13 H17 108.047 1.59 +G2O C15 C13 H17 106.964 2.50 +G2O C13 C14 H18 109.709 1.50 +G2O C13 C14 H19 109.709 1.50 +G2O C13 C14 H20 109.709 1.50 +G2O H18 C14 H19 109.390 1.50 +G2O H18 C14 H20 109.390 1.50 +G2O H19 C14 H20 109.390 1.50 +G2O C13 C15 C16 113.555 1.50 +G2O C13 C15 H21 108.535 1.50 +G2O C13 C15 H22 108.535 1.50 +G2O C16 C15 H21 108.411 1.50 +G2O C16 C15 H22 108.411 1.50 +G2O H21 C15 H22 107.516 1.50 +G2O C15 C16 C17 114.412 3.00 +G2O C15 C16 H23 108.686 1.50 +G2O C15 C16 H24 108.686 1.50 +G2O C17 C16 H23 108.686 1.50 +G2O C17 C16 H24 108.686 1.50 +G2O H23 C16 H24 107.566 1.82 +G2O C16 C17 C18 115.401 1.50 +G2O C16 C17 H25 108.411 1.50 +G2O C16 C17 H26 108.411 1.50 +G2O C18 C17 H25 108.450 1.50 +G2O C18 C17 H26 108.450 1.50 +G2O H25 C17 H26 107.516 1.50 +G2O C17 C18 C19 111.499 3.00 +G2O C17 C18 C20 111.499 3.00 +G2O C17 C18 H27 107.743 1.50 +G2O C19 C18 C20 110.647 1.82 +G2O C19 C18 H27 107.962 1.81 +G2O C20 C18 H27 107.962 1.81 +G2O C18 C19 H28 109.527 1.50 +G2O C18 C19 H29 109.527 1.50 +G2O C18 C19 H30 109.527 1.50 +G2O H28 C19 H29 109.390 1.50 +G2O H28 C19 H30 109.390 1.50 +G2O H29 C19 H30 109.390 1.50 +G2O C2A C1A CHA 125.976 1.50 +G2O C2A C1A NA 113.172 1.50 +G2O CHA C1A NA 120.852 1.50 +G2O NB C1B C2B 109.291 1.50 +G2O NB C1B CHB 122.477 3.00 +G2O C2B C1B CHB 128.232 3.00 +G2O C2C C1C CHC 128.506 3.00 +G2O C2C C1C NC 108.743 1.50 +G2O CHC C1C NC 122.751 3.00 +G2O ND C1D C2D 109.090 1.50 +G2O ND C1D CHD 122.578 3.00 +G2O C2D C1D CHD 128.332 3.00 +G2O C18 C20 H31 109.527 1.50 +G2O C18 C20 H32 109.527 1.50 +G2O C18 C20 H33 109.527 1.50 +G2O H31 C20 H32 109.390 1.50 +G2O H31 C20 H33 109.390 1.50 +G2O H32 C20 H33 109.390 1.50 +G2O C1A C2A C3A 101.706 1.50 +G2O C1A C2A CAA 112.476 3.00 +G2O C1A C2A H71 110.823 3.00 +G2O C3A C2A CAA 112.326 3.00 +G2O C3A C2A H71 110.493 3.00 +G2O CAA C2A H71 108.352 2.14 +G2O C1B C2B C3B 108.186 3.00 +G2O C1B C2B CMB 126.778 1.50 +G2O C3B C2B CMB 125.036 3.00 +G2O C1C C2C C3C 108.632 3.00 +G2O C1C C2C CMC 126.624 1.50 +G2O C3C C2C CMC 124.744 3.00 +G2O C1D C2D C3D 107.688 3.00 +G2O C1D C2D CMD 126.278 3.00 +G2O C3D C2D CMD 126.034 2.54 +G2O C2A C3A C4A 101.953 1.50 +G2O C2A C3A CMA 112.414 1.50 +G2O C2A C3A H72 110.907 3.00 +G2O C4A C3A CMA 112.951 1.50 +G2O C4A C3A H72 110.632 3.00 +G2O CMA C3A H72 106.927 3.00 +G2O C2B C3B C4B 107.432 3.00 +G2O C2B C3B CAB 125.770 3.00 +G2O C4B C3B CAB 126.798 3.00 +G2O C2C C3C C4C 108.632 3.00 +G2O C2C C3C CAC 125.891 1.50 +G2O C4C C3C CAC 125.476 3.00 +G2O C2D C3D C4D 108.166 3.00 +G2O C2D C3D CAD 143.238 2.44 +G2O C4D C3D CAD 108.596 3.00 +G2O C3A C4A CHB 122.183 2.05 +G2O C3A C4A NA 113.574 1.50 +G2O CHB C4A NA 124.242 1.50 +G2O NB C4B C3B 109.294 2.29 +G2O NB C4B CHC 121.757 3.00 +G2O C3B C4B CHC 128.949 3.00 +G2O C3C C4C CHD 128.506 3.00 +G2O C3C C4C NC 108.743 1.50 +G2O CHD C4C NC 122.751 3.00 +G2O ND C4D C3D 108.723 3.00 +G2O ND C4D CHA 138.344 3.00 +G2O C3D C4D CHA 112.932 3.00 +G2O C6 C7 C8 126.043 3.00 +G2O C6 C7 H34 117.670 3.00 +G2O C8 C7 H34 116.287 1.71 +G2O C10 C8 C7 110.556 3.00 +G2O C10 C8 C9 111.557 2.86 +G2O C10 C8 H36 107.702 3.00 +G2O C7 C8 C9 111.538 2.70 +G2O C7 C8 H36 108.067 1.50 +G2O C9 C8 H36 108.350 1.50 +G2O C8 C9 H37 109.562 1.50 +G2O C8 C9 H38 109.562 1.50 +G2O C8 C9 H39 109.562 1.50 +G2O H37 C9 H38 109.390 1.50 +G2O H37 C9 H39 109.390 1.50 +G2O H38 C9 H39 109.390 1.50 +G2O C2A CAA CBA 114.776 1.50 +G2O C2A CAA H40 108.647 1.50 +G2O C2A CAA H41 108.647 1.50 +G2O CBA CAA H40 108.901 1.50 +G2O CBA CAA H41 108.901 1.50 +G2O H40 CAA H41 107.711 1.50 +G2O C3B CAB CBB 127.109 3.00 +G2O C3B CAB H42 116.019 1.61 +G2O CBB CAB H42 116.872 2.59 +G2O C3C CAC CBC 112.705 1.50 +G2O C3C CAC H43 109.068 1.50 +G2O C3C CAC H44 109.068 1.50 +G2O CBC CAC H43 108.996 1.50 +G2O CBC CAC H44 108.996 1.50 +G2O H43 CAC H44 107.849 1.50 +G2O C3D CAD CBD 106.575 1.50 +G2O C3D CAD OBD 130.496 1.50 +G2O CBD CAD OBD 122.928 1.50 +G2O CAA CBA CGA 112.753 3.00 +G2O CAA CBA H45 108.907 1.50 +G2O CAA CBA H46 108.907 1.50 +G2O CGA CBA H45 108.908 1.50 +G2O CGA CBA H46 108.908 1.50 +G2O H45 CBA H46 107.539 1.50 +G2O CAB CBB H47 119.970 1.50 +G2O CAB CBB H48 119.970 1.50 +G2O H47 CBB H48 120.061 1.50 +G2O CAC CBC H49 109.532 1.50 +G2O CAC CBC H50 109.532 1.50 +G2O CAC CBC H51 109.532 1.50 +G2O H49 CBC H50 109.323 2.47 +G2O H49 CBC H51 109.323 2.47 +G2O H50 CBC H51 109.323 2.47 +G2O CAD CBD CGD 108.936 3.00 +G2O CAD CBD CHA 104.366 1.50 +G2O CAD CBD H52 112.478 3.00 +G2O CGD CBD CHA 112.379 1.50 +G2O CGD CBD H52 108.997 2.84 +G2O CHA CBD H52 109.659 1.50 +G2O O2D CED H53 109.385 1.50 +G2O O2D CED H54 109.385 1.50 +G2O O2D CED H55 109.385 1.50 +G2O H53 CED H54 109.526 2.98 +G2O H53 CED H55 109.526 2.98 +G2O H54 CED H55 109.526 2.98 +G2O CBA CGA O1A 125.336 1.50 +G2O CBA CGA O2A 111.652 1.50 +G2O O1A CGA O2A 123.012 1.56 +G2O CBD CGD O1D 124.250 1.50 +G2O CBD CGD O2D 112.094 1.50 +G2O O1D CGD O2D 123.655 1.75 +G2O C1A CHA C4D 128.223 3.00 +G2O C1A CHA CBD 126.054 1.50 +G2O C4D CHA CBD 105.724 1.50 +G2O C1B CHB C4A 126.280 3.00 +G2O C1B CHB H56 116.999 3.00 +G2O C4A CHB H56 116.721 1.50 +G2O C1C CHC C4B 124.237 3.00 +G2O C1C CHC H57 117.882 3.00 +G2O C4B CHC H57 117.882 3.00 +G2O C1D CHD C4C 124.237 3.00 +G2O C1D CHD H58 117.882 3.00 +G2O C4C CHD H58 117.882 3.00 +G2O C3A CMA H59 109.886 1.50 +G2O C3A CMA H60 109.886 1.50 +G2O C3A CMA H61 109.886 1.50 +G2O H59 CMA H60 109.374 2.18 +G2O H59 CMA H61 109.374 2.18 +G2O H60 CMA H61 109.374 2.18 +G2O C2B CMB H62 109.572 1.50 +G2O C2B CMB H63 109.572 1.50 +G2O C2B CMB H64 109.572 1.50 +G2O H62 CMB H63 109.322 1.87 +G2O H62 CMB H64 109.322 1.87 +G2O H63 CMB H64 109.322 1.87 +G2O C2C CMC H65 109.572 1.50 +G2O C2C CMC H66 109.572 1.50 +G2O C2C CMC H67 109.572 1.50 +G2O H65 CMC H66 109.322 1.87 +G2O H65 CMC H67 109.322 1.87 +G2O H66 CMC H67 109.322 1.87 +G2O C2D CMD H68 109.553 1.50 +G2O C2D CMD H69 109.553 1.50 +G2O C2D CMD H70 109.553 1.50 +G2O H68 CMD H69 109.464 1.50 +G2O H68 CMD H70 109.464 1.50 +G2O H69 CMD H70 109.464 1.50 +G2O C1A NA C4A 108.091 1.50 +G2O C1C NC C4C 105.249 3.00 +G2O C1 O2A CGA 116.186 3.00 +G2O CED O2D CGD 116.110 1.50 +G2O NB MG ND 180.0 5.0 +G2O NB MG NA 90.0 5.0 +G2O NB MG NC 90.0 5.0 +G2O ND MG NA 90.0 5.0 +G2O ND MG NC 90.0 5.0 +G2O NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +G2O sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +G2O sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +G2O sp3_sp3_1 C11 C12 C13 C14 180.000 10.0 3 +G2O sp3_sp3_2 C12 C13 C14 H18 180.000 10.0 3 +G2O sp3_sp3_3 C12 C13 C15 C16 180.000 10.0 3 +G2O sp3_sp3_4 C13 C15 C16 C17 180.000 10.0 3 +G2O sp3_sp3_5 C15 C16 C17 C18 180.000 10.0 3 +G2O sp3_sp3_6 C16 C17 C18 C19 -60.000 10.0 3 +G2O sp3_sp3_7 C17 C18 C19 H28 180.000 10.0 3 +G2O sp3_sp3_8 C17 C18 C20 H31 60.000 10.0 3 +G2O sp2_sp3_3 CHA C1A C2A CAA -60.000 20.0 6 +G2O sp2_sp2_1 C2A C1A CHA C4D 0.000 5.0 2 +G2O sp2_sp2_2 C2A C1A NA C4A 0.000 5.0 1 +G2O const_0 CHB C1B C2B CMB 0.000 0.0 1 +G2O sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +G2O sp2_sp2_4 C1 C2 C3 C4 0.000 5.0 2 +G2O const_1 CHC C1C C2C CMC 0.000 0.0 1 +G2O sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +G2O const_2 CHC C1C NC C4C 180.000 0.0 1 +G2O const_3 CHD C1D C2D CMD 0.000 0.0 1 +G2O sp2_sp2_6 ND C1D CHD C4C 0.000 5.0 2 +G2O sp3_sp3_9 CAA C2A C3A CMA -60.000 10.0 3 +G2O sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 +G2O const_4 CMB C2B C3B CAB 0.000 0.0 1 +G2O sp2_sp3_4 C1B C2B CMB H62 150.000 20.0 6 +G2O const_5 CMC C2C C3C CAC 0.000 0.0 1 +G2O sp2_sp3_5 C1C C2C CMC H65 150.000 20.0 6 +G2O const_6 CMD C2D C3D C4D 180.000 0.0 1 +G2O sp2_sp3_6 C1D C2D CMD H68 150.000 20.0 6 +G2O sp2_sp3_7 CHB C4A C3A CMA -60.000 20.0 6 +G2O sp3_sp3_11 C2A C3A CMA H59 180.000 10.0 3 +G2O const_7 CAB C3B C4B CHC 0.000 0.0 1 +G2O sp2_sp2_7 C2B C3B CAB CBB 180.000 5.0 2 +G2O const_8 CAC C3C C4C CHD 0.000 0.0 1 +G2O sp2_sp3_8 C2C C3C CAC CBC -90.000 20.0 6 +G2O sp2_sp3_9 C2 C3 C4 H4 0.000 20.0 6 +G2O sp2_sp3_10 C2 C3 C5 C6 120.000 20.0 6 +G2O const_9 C2D C3D C4D ND 0.000 0.0 1 +G2O sp2_sp2_8 C2D C3D CAD OBD 0.000 5.0 1 +G2O sp2_sp2_9 C3A C4A CHB C1B 180.000 5.0 2 +G2O sp2_sp2_10 CHB C4A NA C1A 180.000 5.0 1 +G2O sp2_sp2_11 NB C4B CHC C1C 0.000 5.0 2 +G2O sp2_sp2_12 C3C C4C CHD C1D 180.000 5.0 2 +G2O const_10 CHD C4C NC C1C 180.000 0.0 1 +G2O sp2_sp2_13 ND C4D CHA C1A 0.000 5.0 1 +G2O sp2_sp3_11 C6 C7 C8 C10 0.000 20.0 6 +G2O sp3_sp3_12 C10 C8 C9 H37 180.000 10.0 3 +G2O sp3_sp3_13 C2A CAA CBA CGA 180.000 10.0 3 +G2O sp2_sp2_14 C3B CAB CBB H47 180.000 5.0 2 +G2O sp3_sp3_14 C3C CAC CBC H49 180.000 10.0 3 +G2O sp2_sp3_12 OBD CAD CBD CGD -60.000 20.0 6 +G2O sp2_sp3_13 O1A CGA CBA CAA 120.000 20.0 6 +G2O sp2_sp3_14 O1D CGD CBD CAD 0.000 20.0 6 +G2O sp2_sp3_15 C1A CHA CBD CGD -60.000 20.0 6 +G2O sp2_sp3_16 H53 CED O2D CGD -60.000 20.0 3 +G2O sp2_sp2_15 CBA CGA O2A C1 180.000 5.0 2 +G2O sp2_sp2_16 O1D CGD O2D CED 0.000 5.0 2 +G2O sp2_sp3_17 C7 C6 C5 C3 120.000 20.0 6 +G2O sp2_sp2_17 C5 C6 C7 C8 180.000 5.0 2 +G2O const_11 CHB C1B NB C4B 180.000 0.0 1 +G2O const_12 CHC C4B NB C1B 180.000 0.0 1 +G2O const_13 CHD C1D ND C4D 180.000 0.0 1 +G2O const_14 C3D C4D ND C1D 0.000 0.0 1 +G2O sp3_sp3_15 C11 C10 C8 C7 180.000 10.0 3 +G2O sp3_sp3_16 C8 C10 C11 C12 180.000 10.0 3 +G2O sp3_sp3_17 C10 C11 C12 C13 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +G2O chir_1 C13 C12 C15 C14 negative +G2O chir_2 C18 C17 C19 C20 both +G2O chir_3 C2A C1A C3A CAA positive +G2O chir_4 C3A C4A C2A CMA positive +G2O chir_5 C8 C7 C10 C9 negative +G2O chir_6 CBD CGD CAD CHA negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +G2O plan-19 MG 0.060 +G2O plan-19 NB 0.060 +G2O plan-19 C1B 0.060 +G2O plan-19 C4B 0.060 +G2O plan-20 MG 0.060 +G2O plan-20 ND 0.060 +G2O plan-20 C1D 0.060 +G2O plan-20 C4D 0.060 +G2O plan-21 MG 0.060 +G2O plan-21 NA 0.060 +G2O plan-21 C1A 0.060 +G2O plan-21 C4A 0.060 +G2O plan-22 MG 0.060 +G2O plan-22 NC 0.060 +G2O plan-22 C1C 0.060 +G2O plan-22 C4C 0.060 +G2O plan-1 C1B 0.020 +G2O plan-1 C2B 0.020 +G2O plan-1 C3B 0.020 +G2O plan-1 C4B 0.020 +G2O plan-1 CAB 0.020 +G2O plan-1 CHB 0.020 +G2O plan-1 CHC 0.020 +G2O plan-1 CMB 0.020 +G2O plan-1 NB 0.020 +G2O plan-2 C1C 0.020 +G2O plan-2 C2C 0.020 +G2O plan-2 C3C 0.020 +G2O plan-2 C4C 0.020 +G2O plan-2 CAC 0.020 +G2O plan-2 CHC 0.020 +G2O plan-2 CHD 0.020 +G2O plan-2 CMC 0.020 +G2O plan-2 NC 0.020 +G2O plan-3 C1D 0.020 +G2O plan-3 C2D 0.020 +G2O plan-3 C3D 0.020 +G2O plan-3 C4D 0.020 +G2O plan-3 CAD 0.020 +G2O plan-3 CHA 0.020 +G2O plan-3 CHD 0.020 +G2O plan-3 CMD 0.020 +G2O plan-3 ND 0.020 +G2O plan-4 C1 0.020 +G2O plan-4 C2 0.020 +G2O plan-4 C3 0.020 +G2O plan-4 H3 0.020 +G2O plan-5 C2 0.020 +G2O plan-5 C3 0.020 +G2O plan-5 C4 0.020 +G2O plan-5 C5 0.020 +G2O plan-6 C5 0.020 +G2O plan-6 C6 0.020 +G2O plan-6 C7 0.020 +G2O plan-6 H9 0.020 +G2O plan-7 C1A 0.020 +G2O plan-7 C2A 0.020 +G2O plan-7 CHA 0.020 +G2O plan-7 NA 0.020 +G2O plan-8 C3A 0.020 +G2O plan-8 C4A 0.020 +G2O plan-8 CHB 0.020 +G2O plan-8 NA 0.020 +G2O plan-9 C6 0.020 +G2O plan-9 C7 0.020 +G2O plan-9 C8 0.020 +G2O plan-9 H34 0.020 +G2O plan-10 C3B 0.020 +G2O plan-10 CAB 0.020 +G2O plan-10 CBB 0.020 +G2O plan-10 H42 0.020 +G2O plan-11 C3D 0.020 +G2O plan-11 CAD 0.020 +G2O plan-11 CBD 0.020 +G2O plan-11 OBD 0.020 +G2O plan-12 CAB 0.020 +G2O plan-12 CBB 0.020 +G2O plan-12 H47 0.020 +G2O plan-12 H48 0.020 +G2O plan-13 CBA 0.020 +G2O plan-13 CGA 0.020 +G2O plan-13 O1A 0.020 +G2O plan-13 O2A 0.020 +G2O plan-14 CBD 0.020 +G2O plan-14 CGD 0.020 +G2O plan-14 O1D 0.020 +G2O plan-14 O2D 0.020 +G2O plan-15 C1A 0.020 +G2O plan-15 C4D 0.020 +G2O plan-15 CBD 0.020 +G2O plan-15 CHA 0.020 +G2O plan-16 C1B 0.020 +G2O plan-16 C4A 0.020 +G2O plan-16 CHB 0.020 +G2O plan-16 H56 0.020 +G2O plan-17 C1C 0.020 +G2O plan-17 C4B 0.020 +G2O plan-17 CHC 0.020 +G2O plan-17 H57 0.020 +G2O plan-18 C1D 0.020 +G2O plan-18 C4C 0.020 +G2O plan-18 CHD 0.020 +G2O plan-18 H58 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +G2O ring-1 C1A NO +G2O ring-1 C2A NO +G2O ring-1 C3A NO +G2O ring-1 C4A NO +G2O ring-1 NA NO +G2O ring-2 NB YES +G2O ring-2 C1B YES +G2O ring-2 C2B YES +G2O ring-2 C3B YES +G2O ring-2 C4B YES +G2O ring-3 C1C YES +G2O ring-3 C2C YES +G2O ring-3 C3C YES +G2O ring-3 C4C YES +G2O ring-3 NC YES +G2O ring-4 ND YES +G2O ring-4 C1D YES +G2O ring-4 C2D YES +G2O ring-4 C3D YES +G2O ring-4 C4D YES +G2O ring-5 C3D NO +G2O ring-5 C4D NO +G2O ring-5 CAD NO +G2O ring-5 CBD NO +G2O ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +G2O acedrg 311 'dictionary generator' +G2O 'acedrg_database' 12 'data source' +G2O rdkit 2019.09.1 'Chemoinformatics tool' +G2O servalcat 0.4.93 'optimization tool' +G2O metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/G9R.cif b/g/G9R.cif index b601dac339..136aa24aa8 100644 --- a/g/G9R.cif +++ b/g/G9R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level G9R G9R "CHLOROPHYLL D ISOMER" NON-POLYMER 134 64 . data_comp_G9R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,141 +20,141 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -G9R MG MG MG MG 2.00 139.987 219.861 166.212 -G9R CHA CHA C CR5 0 138.703 216.763 167.120 -G9R CHB CHB C C1 0 140.088 220.676 169.511 -G9R CHC CHC C C1 0 141.145 222.886 165.287 -G9R CHD CHD C C1 0 140.068 218.836 162.836 -G9R NA NA N NRD5 0 139.431 218.862 168.020 -G9R C1A C1A C CR5 0 138.872 217.612 168.209 -G9R C2A C2A C CH1 0 138.436 217.378 169.649 -G9R C3A C3A C CH1 0 138.413 218.849 170.179 -G9R C4A C4A C CR5 0 139.379 219.507 169.203 -G9R CMA CMA C CH3 0 137.022 219.490 170.177 -G9R CAA CAA C CH2 0 139.339 216.432 170.475 -G9R CBA CBA C CH2 0 138.615 215.584 171.524 -G9R CGA CGA C C 0 139.506 215.031 172.598 -G9R O1A O1A O O 0 139.708 215.557 173.668 -G9R O2A O2A O O 0 140.041 213.843 172.239 -G9R NB NB N NRD5 -1 140.497 221.577 167.266 -G9R C1B C1B C CR5 0 140.655 221.658 168.611 -G9R C2B C2B C CR5 0 141.421 222.777 168.918 -G9R C3B C3B C CR5 0 141.729 223.436 167.688 -G9R C4B C4B C CR5 0 141.127 222.672 166.690 -G9R CMB CMB C CH3 0 141.846 223.230 170.288 -G9R CAB CAB C C1 0 142.519 224.651 167.582 -G9R NC NC N NRD5 0 140.558 220.714 164.342 -G9R C1C C1C C CR5 0 140.911 222.022 164.194 -G9R C2C C2C C CR5 0 141.004 222.307 162.848 -G9R C3C C3C C CR5 0 140.701 221.165 162.157 -G9R C4C C4C C CR5 0 140.441 220.178 163.087 -G9R CMC CMC C CH3 0 141.350 223.630 162.214 -G9R CAC CAC C CH2 0 140.663 221.003 160.657 -G9R CBC CBC C CH3 0 139.269 221.200 160.077 -G9R ND ND N NRD5 -1 139.574 218.179 165.103 -G9R C1D C1D C CR5 0 139.550 217.917 163.749 -G9R C2D C2D C CR5 0 138.910 216.675 163.532 -G9R C3D C3D C CR55 0 138.562 216.177 164.815 -G9R C4D C4D C CR55 0 138.987 217.114 165.744 -G9R CMD CMD C CH3 0 138.642 215.980 162.238 -G9R CAD CAD C CR5 0 137.932 215.066 165.535 -G9R OBD OBD O O 0 137.326 214.089 165.118 -G9R CBD CBD C CH1 0 138.170 215.338 167.072 -G9R CGD CGD C C 0 139.173 214.306 167.561 -G9R O1D O1D O O 0 140.294 214.211 167.141 -G9R O2D O2D O O 0 138.676 213.536 168.542 -G9R CED CED C CH3 0 138.392 212.147 168.225 -G9R C1 C1 C CH2 0 141.472 213.607 172.322 -G9R C2 C2 C C1 0 141.935 212.823 171.131 -G9R C3 C3 C C 0 142.597 211.657 171.071 -G9R C4 C4 C CH3 0 142.703 210.601 172.151 -G9R C5 C5 C CH2 0 143.403 211.360 169.817 -G9R C6 C6 C CH2 0 142.602 210.775 168.642 -G9R C7 C7 C CH2 0 143.178 210.996 167.221 -G9R C8 C8 C CH1 0 144.045 209.827 166.643 -G9R C9 C9 C CH3 0 145.406 210.336 166.114 -G9R C10 C10 C CH2 0 143.325 208.918 165.588 -G9R C11 C11 C CH2 0 143.318 207.404 165.886 -G9R C12 C12 C CH2 0 142.027 206.848 166.515 -G9R C13 C13 C CH1 0 142.023 205.309 166.772 -G9R C14 C14 C CH3 0 140.639 204.669 166.473 -G9R C15 C15 C CH2 0 142.641 204.838 168.128 -G9R C16 C16 C CH2 0 141.815 205.093 169.411 -G9R C17 C17 C CH2 0 142.609 205.110 170.729 -G9R C18 C18 C CH1 0 141.772 205.178 172.031 -G9R C19 C19 C CH3 0 141.782 206.575 172.683 -G9R C20 C20 C CH3 0 142.167 204.089 173.049 -G9R OBB OBB O O 0 142.842 225.210 166.555 -G9R H1 H1 H H 0 140.152 220.888 170.428 -G9R H2 H2 H H 0 141.416 223.761 165.054 -G9R H3 H3 H H 0 140.098 218.538 161.938 -G9R H14 H14 H H 0 137.520 216.991 169.631 -G9R H70 H70 H H 0 138.750 218.936 171.111 -G9R H4 H4 H H 0 137.079 220.402 170.517 -G9R H5 H5 H H 0 136.418 218.976 170.746 -G9R H6 H6 H H 0 136.667 219.511 169.268 -G9R H7 H7 H H 0 140.035 216.966 170.928 -G9R H8 H8 H H 0 139.801 215.827 169.855 -G9R H9 H9 H H 0 138.166 214.838 171.071 -G9R H10 H10 H H 0 137.917 216.128 171.952 -G9R H11 H11 H H 0 142.751 223.578 170.254 -G9R H12 H12 H H 0 141.821 222.484 170.908 -G9R H13 H13 H H 0 141.246 223.926 170.601 -G9R H15 H15 H H 0 142.821 225.041 168.383 -G9R H16 H16 H H 0 142.011 223.498 161.515 -G9R H17 H17 H H 0 141.716 224.238 162.874 -G9R H18 H18 H H 0 140.550 224.023 161.827 -G9R H19 H19 H H 0 140.979 220.101 160.421 -G9R H20 H20 H H 0 141.278 221.645 160.235 -G9R H21 H21 H H 0 139.302 221.101 159.108 -G9R H22 H22 H H 0 138.945 222.092 160.301 -G9R H23 H23 H H 0 138.664 220.533 160.449 -G9R H24 H24 H H 0 138.588 215.022 162.389 -G9R H25 H25 H H 0 139.362 216.169 161.613 -G9R H26 H26 H H 0 137.801 216.297 161.867 -G9R H27 H27 H H 0 137.330 215.277 167.602 -G9R H28 H28 H H 0 137.736 212.106 167.511 -G9R H29 H29 H H 0 138.040 211.703 169.014 -G9R H30 H30 H H 0 139.210 211.706 167.943 -G9R H31 H31 H H 0 141.670 213.123 173.151 -G9R H32 H32 H H 0 141.946 214.468 172.347 -G9R H33 H33 H H 0 141.805 213.277 170.313 -G9R H34 H34 H H 0 142.063 210.778 172.856 -G9R H35 H35 H H 0 143.598 210.608 172.524 -G9R H36 H36 H H 0 142.521 209.726 171.775 -G9R H37 H37 H H 0 144.121 210.733 170.036 -G9R H38 H38 H H 0 143.828 212.189 169.521 -G9R H39 H39 H H 0 141.703 211.168 168.670 -G9R H40 H40 H H 0 142.493 209.811 168.802 -G9R H41 H41 H H 0 143.717 211.818 167.230 -G9R H42 H42 H H 0 142.423 211.163 166.615 -G9R H43 H43 H H 0 144.253 209.244 167.420 -G9R H44 H44 H H 0 145.943 209.584 165.809 -G9R H45 H45 H H 0 145.882 210.800 166.823 -G9R H46 H46 H H 0 145.261 210.947 165.371 -G9R H47 H47 H H 0 143.752 209.047 164.713 -G9R H48 H48 H H 0 142.393 209.216 165.492 -G9R H49 H49 H H 0 144.073 207.185 166.476 -G9R H50 H50 H H 0 143.475 206.930 165.040 -G9R H51 H51 H H 0 141.278 207.076 165.919 -G9R H52 H52 H H 0 141.873 207.315 167.365 -G9R H53 H53 H H 0 142.652 204.932 166.100 -G9R H54 H54 H H 0 140.667 203.716 166.664 -G9R H55 H55 H H 0 140.417 204.799 165.536 -G9R H56 H56 H H 0 139.955 205.087 167.024 -G9R H57 H57 H H 0 143.514 205.276 168.231 -G9R H58 H58 H H 0 142.810 203.872 168.066 -G9R H59 H59 H H 0 141.126 204.396 169.476 -G9R H60 H60 H H 0 141.348 205.953 169.325 -G9R H61 H61 H H 0 143.219 205.880 170.703 -G9R H62 H62 H H 0 143.169 204.303 170.753 -G9R H63 H63 H H 0 140.827 204.993 171.786 -G9R H64 H64 H H 0 141.213 206.575 173.473 -G9R H65 H65 H H 0 141.446 207.232 172.049 -G9R H66 H66 H H 0 142.690 206.811 172.939 -G9R H67 H67 H H 0 143.092 204.215 173.323 -G9R H68 H68 H H 0 142.071 203.212 172.641 -G9R H69 H69 H H 0 141.590 204.142 173.831 +G9R MG MG MG MG 2.00 139.853 219.626 166.389 +G9R CHA CHA C CR5 0 137.573 217.199 167.384 +G9R CHB CHB C C1 0 140.107 220.596 169.653 +G9R CHC CHC C C1 0 142.329 221.726 165.440 +G9R CHD CHD C C1 0 139.288 218.800 163.038 +G9R NA NA N NRD5 1 138.975 218.964 168.230 +G9R C1A C1A C CR5 0 138.097 217.917 168.454 +G9R C2A C2A C CH1 0 137.829 217.700 169.933 +G9R C3A C3A C CH1 0 138.182 219.118 170.483 +G9R C4A C4A C CR5 0 139.157 219.594 169.411 +G9R CMA CMA C CH3 0 136.969 220.040 170.654 +G9R CAA CAA C CH2 0 138.674 216.559 170.540 +G9R CBA CBA C CH2 0 138.033 215.796 171.704 +G9R CGA CGA C C 0 139.021 215.020 172.527 +G9R O1A O1A O O 0 139.344 215.302 173.660 +G9R O2A O2A O O 0 139.499 213.951 171.847 +G9R NB NB N NRD5 -1 141.047 220.985 167.410 +G9R C1B C1B C CR5 0 141.047 221.225 168.747 +G9R C2B C2B C CR5 0 142.076 222.108 169.057 +G9R C3B C3B C CR5 0 142.733 222.448 167.835 +G9R C4B C4B C CR5 0 142.069 221.734 166.838 +G9R CMB CMB C CH3 0 142.438 222.633 170.420 +G9R CAB CAB C C1 0 143.861 223.361 167.741 +G9R NC NC N NRD5 1 140.687 220.174 164.521 +G9R C1C C1C C CR5 0 141.697 221.071 164.358 +G9R C2C C2C C CR5 0 141.947 221.218 163.010 +G9R C3C C3C C CR5 0 141.089 220.395 162.333 +G9R C4C C4C C CR5 0 140.308 219.752 163.274 +G9R CMC CMC C CH3 0 142.968 222.117 162.358 +G9R CAC CAC C CH2 0 140.998 220.225 160.837 +G9R CBC CBC C CH3 0 139.966 221.148 160.201 +G9R ND ND N NRD5 -1 138.724 218.290 165.333 +G9R C1D C1D C CR5 0 138.538 218.092 163.980 +G9R C2D C2D C CR5 0 137.525 217.118 163.796 +G9R C3D C3D C CR55 0 137.114 216.722 165.096 +G9R C4D C4D C CR55 0 137.873 217.449 165.995 +G9R CMD CMD C CH3 0 136.973 216.569 162.522 +G9R CAD CAD C CR5 0 136.200 215.864 165.859 +G9R OBD OBD O O 0 135.315 215.110 165.480 +G9R CBD CBD C CH1 0 136.581 216.045 167.381 +G9R CGD CGD C C 0 137.188 214.730 167.838 +G9R O1D O1D O O 0 138.240 214.309 167.433 +G9R O2D O2D O O 0 136.402 214.108 168.735 +G9R CED CED C CH3 0 136.837 212.827 169.262 +G9R C1 C1 C CH2 0 140.545 213.081 172.353 +G9R C2 C2 C C1 0 141.167 212.332 171.212 +G9R C3 C3 C C 0 140.926 211.091 170.759 +G9R C4 C4 C CH3 0 139.855 210.129 171.232 +G9R C5 C5 C CH2 0 141.827 210.534 169.669 +G9R C6 C6 C CH2 0 141.292 210.661 168.229 +G9R C7 C7 C CH2 0 142.195 211.328 167.162 +G9R C8 C8 C CH1 0 143.393 210.475 166.636 +G9R C9 C9 C CH3 0 144.523 211.376 166.085 +G9R C10 C10 C CH2 0 143.021 209.340 165.625 +G9R C11 C11 C CH2 0 143.749 207.992 165.828 +G9R C12 C12 C CH2 0 142.934 206.881 166.514 +G9R C13 C13 C CH1 0 143.695 205.531 166.728 +G9R C14 C14 C CH3 0 142.845 204.305 166.295 +G9R C15 C15 C CH2 0 144.387 205.337 168.117 +G9R C16 C16 C CH2 0 143.467 205.128 169.343 +G9R C17 C17 C CH2 0 144.119 205.343 170.720 +G9R C18 C18 C CH1 0 143.175 205.260 171.944 +G9R C19 C19 C CH3 0 142.547 206.623 172.312 +G9R C20 C20 C CH3 0 143.846 204.613 173.172 +G9R OBB OBB O O 0 144.454 223.670 166.728 +G9R H1 H1 H H 0 140.135 220.926 170.536 +G9R H2 H2 H H 0 143.077 222.249 165.200 +G9R H3 H3 H H 0 139.069 218.618 162.135 +G9R H14 H14 H H 0 136.868 217.487 170.071 +G9R H70 H70 H H 0 138.631 219.086 171.370 +G9R H4 H4 H H 0 137.260 220.905 170.999 +G9R H5 H5 H H 0 136.336 219.644 171.282 +G9R H6 H6 H H 0 136.528 220.173 169.794 +G9R H7 H7 H H 0 139.536 216.931 170.848 +G9R H8 H8 H H 0 138.879 215.913 169.827 +G9R H9 H9 H H 0 137.363 215.176 171.346 +G9R H10 H10 H H 0 137.566 216.431 172.290 +G9R H11 H11 H H 0 143.403 222.693 170.506 +G9R H12 H12 H H 0 142.102 222.036 171.107 +G9R H13 H13 H H 0 142.049 223.514 170.543 +G9R H15 H15 H H 0 144.162 223.759 168.538 +G9R H16 H16 H H 0 143.474 221.615 161.699 +G9R H17 H17 H H 0 143.582 222.468 163.020 +G9R H18 H18 H H 0 142.515 222.855 161.919 +G9R H19 H19 H H 0 140.757 219.293 160.631 +G9R H20 H20 H H 0 141.876 220.396 160.426 +G9R H21 H21 H H 0 139.945 221.000 159.238 +G9R H22 H22 H H 0 140.205 222.076 160.381 +G9R H23 H23 H H 0 139.086 220.962 160.577 +G9R H24 H24 H H 0 136.649 215.665 162.670 +G9R H25 H25 H H 0 137.670 216.556 161.845 +G9R H26 H26 H H 0 136.238 217.129 162.218 +G9R H27 H27 H H 0 135.796 216.276 167.947 +G9R H28 H28 H H 0 136.934 212.193 168.532 +G9R H29 H29 H H 0 136.176 212.496 169.892 +G9R H30 H30 H H 0 137.689 212.936 169.714 +G9R H31 H31 H H 0 140.166 212.460 173.010 +G9R H32 H32 H H 0 141.232 213.623 172.799 +G9R H33 H33 H H 0 141.816 212.837 170.747 +G9R H34 H34 H H 0 139.281 210.554 171.884 +G9R H35 H35 H H 0 140.270 209.351 171.636 +G9R H36 H36 H H 0 139.313 209.845 170.479 +G9R H37 H37 H H 0 141.988 209.586 169.846 +G9R H38 H38 H H 0 142.696 210.980 169.717 +G9R H39 H39 H H 0 140.449 211.165 168.268 +G9R H40 H40 H H 0 141.062 209.756 167.924 +G9R H41 H41 H H 0 142.544 212.163 167.544 +G9R H42 H42 H H 0 141.631 211.574 166.397 +G9R H43 H43 H H 0 143.761 210.023 167.441 +G9R H44 H44 H H 0 145.281 210.827 165.818 +G9R H45 H45 H H 0 144.809 212.003 166.771 +G9R H46 H46 H H 0 144.200 211.871 165.312 +G9R H47 H47 H H 0 143.213 209.651 164.713 +G9R H48 H48 H H 0 142.053 209.179 165.672 +G9R H49 H49 H H 0 144.570 208.143 166.348 +G9R H50 H50 H H 0 144.031 207.664 164.946 +G9R H51 H51 H H 0 142.132 206.715 165.970 +G9R H52 H52 H H 0 142.627 207.218 167.384 +G9R H53 H53 H H 0 144.468 205.565 166.104 +G9R H54 H54 H H 0 143.346 203.485 166.447 +G9R H55 H55 H H 0 142.631 204.375 165.349 +G9R H56 H56 H H 0 142.020 204.276 166.807 +G9R H57 H57 H H 0 144.949 206.125 168.287 +G9R H58 H58 H H 0 144.988 204.563 168.055 +G9R H59 H59 H H 0 143.117 204.210 169.314 +G9R H60 H60 H H 0 142.696 205.733 169.269 +G9R H61 H61 H H 0 144.557 206.224 170.718 +G9R H62 H62 H H 0 144.829 204.671 170.821 +G9R H63 H63 H H 0 142.422 204.663 171.696 +G9R H64 H64 H H 0 141.930 206.512 173.056 +G9R H65 H65 H H 0 142.062 206.975 171.546 +G9R H66 H66 H H 0 143.247 207.250 172.564 +G9R H67 H67 H H 0 144.602 205.154 173.457 +G9R H68 H68 H H 0 144.158 203.722 172.939 +G9R H69 H69 H H 0 143.204 204.545 173.901 loop_ _chem_comp_acedrg.comp_id @@ -306,10 +305,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -G9R MG NA SING n 2.08 0.04 2.08 0.04 -G9R MG NB SING n 2.08 0.04 2.08 0.04 -G9R MG NC SING n 2.08 0.04 2.08 0.04 -G9R MG ND SING n 2.08 0.04 2.08 0.04 +G9R MG NA SINGLE n 2.08 0.04 2.08 0.04 +G9R MG NB SINGLE n 2.08 0.04 2.08 0.04 +G9R MG NC SINGLE n 2.08 0.04 2.08 0.04 +G9R MG ND SINGLE n 2.08 0.04 2.08 0.04 G9R CHA C1A SINGLE n 1.381 0.0127 1.381 0.0127 G9R CHA C4D DOUBLE n 1.461 0.0200 1.461 0.0200 G9R CHA CBD SINGLE n 1.518 0.0100 1.518 0.0100 @@ -457,270 +456,278 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -G9R C1A CHA C4D 128.223 3.00 -G9R C1A CHA CBD 126.054 1.50 -G9R C4D CHA CBD 105.724 1.50 -G9R C4A CHB C1B 126.280 3.00 -G9R C4A CHB H1 116.721 1.50 -G9R C1B CHB H1 116.999 3.00 -G9R C4B CHC C1C 124.237 3.00 -G9R C4B CHC H2 117.882 3.00 -G9R C1C CHC H2 117.882 3.00 -G9R C4C CHD C1D 124.237 3.00 -G9R C4C CHD H3 117.882 3.00 -G9R C1D CHD H3 117.882 3.00 -G9R C1A NA C4A 108.091 1.50 -G9R CHA C1A NA 120.852 1.50 -G9R CHA C1A C2A 125.976 1.50 -G9R NA C1A C2A 113.172 1.50 -G9R C1A C2A C3A 101.706 1.50 -G9R C1A C2A CAA 112.476 3.00 -G9R C1A C2A H14 110.823 3.00 -G9R C3A C2A CAA 112.326 3.00 -G9R C3A C2A H14 110.493 3.00 -G9R CAA C2A H14 108.352 2.14 -G9R C2A C3A C4A 101.953 1.50 -G9R C2A C3A CMA 112.414 1.50 -G9R C2A C3A H70 110.907 3.00 -G9R C4A C3A CMA 112.951 1.50 -G9R C4A C3A H70 110.632 3.00 -G9R CMA C3A H70 106.927 3.00 -G9R CHB C4A NA 124.242 1.50 -G9R CHB C4A C3A 122.183 2.05 -G9R NA C4A C3A 113.574 1.50 -G9R C3A CMA H4 109.886 1.50 -G9R C3A CMA H5 109.886 1.50 -G9R C3A CMA H6 109.886 1.50 -G9R H4 CMA H5 109.374 2.18 -G9R H4 CMA H6 109.374 2.18 -G9R H5 CMA H6 109.374 2.18 -G9R C2A CAA CBA 114.776 1.50 -G9R C2A CAA H7 108.647 1.50 -G9R C2A CAA H8 108.647 1.50 -G9R CBA CAA H7 108.901 1.50 -G9R CBA CAA H8 108.901 1.50 -G9R H7 CAA H8 107.711 1.50 -G9R CAA CBA CGA 112.753 3.00 -G9R CAA CBA H9 108.907 1.50 -G9R CAA CBA H10 108.907 1.50 -G9R CGA CBA H9 108.908 1.50 -G9R CGA CBA H10 108.908 1.50 -G9R H9 CBA H10 107.539 1.50 -G9R CBA CGA O1A 125.336 1.50 -G9R CBA CGA O2A 111.652 1.50 -G9R O1A CGA O2A 123.012 1.56 -G9R CGA O2A C1 116.186 3.00 -G9R C1B NB C4B 105.796 3.00 -G9R CHB C1B NB 122.477 3.00 -G9R CHB C1B C2B 128.232 3.00 -G9R NB C1B C2B 109.291 1.50 -G9R C1B C2B C3B 108.186 3.00 -G9R C1B C2B CMB 126.778 1.50 -G9R C3B C2B CMB 125.036 3.00 -G9R C2B C3B C4B 107.432 3.00 -G9R C2B C3B CAB 124.148 3.00 -G9R C4B C3B CAB 128.419 3.00 -G9R CHC C4B NB 121.757 3.00 -G9R CHC C4B C3B 128.949 3.00 -G9R NB C4B C3B 109.294 2.29 -G9R C2B CMB H11 109.572 1.50 -G9R C2B CMB H12 109.572 1.50 -G9R C2B CMB H13 109.572 1.50 -G9R H11 CMB H12 109.322 1.87 -G9R H11 CMB H13 109.322 1.87 -G9R H12 CMB H13 109.322 1.87 -G9R C3B CAB OBB 125.241 2.01 -G9R C3B CAB H15 117.196 1.50 -G9R OBB CAB H15 117.560 1.50 -G9R C1C NC C4C 105.249 3.00 -G9R CHC C1C NC 122.751 3.00 -G9R CHC C1C C2C 128.506 3.00 -G9R NC C1C C2C 108.743 1.50 -G9R C1C C2C C3C 108.632 3.00 -G9R C1C C2C CMC 126.624 1.50 -G9R C3C C2C CMC 124.744 3.00 -G9R C2C C3C C4C 108.632 3.00 -G9R C2C C3C CAC 125.891 1.50 -G9R C4C C3C CAC 125.476 3.00 -G9R CHD C4C NC 122.751 3.00 -G9R CHD C4C C3C 128.506 3.00 -G9R NC C4C C3C 108.743 1.50 -G9R C2C CMC H16 109.572 1.50 -G9R C2C CMC H17 109.572 1.50 -G9R C2C CMC H18 109.572 1.50 -G9R H16 CMC H17 109.322 1.87 -G9R H16 CMC H18 109.322 1.87 -G9R H17 CMC H18 109.322 1.87 -G9R C3C CAC CBC 112.705 1.50 -G9R C3C CAC H19 109.068 1.50 -G9R C3C CAC H20 109.068 1.50 -G9R CBC CAC H19 108.996 1.50 -G9R CBC CAC H20 108.996 1.50 -G9R H19 CAC H20 107.849 1.50 -G9R CAC CBC H21 109.532 1.50 -G9R CAC CBC H22 109.532 1.50 -G9R CAC CBC H23 109.532 1.50 -G9R H21 CBC H22 109.323 2.47 -G9R H21 CBC H23 109.323 2.47 -G9R H22 CBC H23 109.323 2.47 -G9R C1D ND C4D 106.332 3.00 -G9R CHD C1D ND 122.578 3.00 -G9R CHD C1D C2D 128.332 3.00 -G9R ND C1D C2D 109.090 1.50 -G9R C1D C2D C3D 107.688 3.00 -G9R C1D C2D CMD 126.278 3.00 -G9R C3D C2D CMD 126.034 2.54 -G9R C2D C3D C4D 108.166 3.00 -G9R C2D C3D CAD 143.238 2.44 -G9R C4D C3D CAD 108.596 3.00 -G9R CHA C4D ND 138.344 3.00 -G9R CHA C4D C3D 112.932 3.00 -G9R ND C4D C3D 108.723 3.00 -G9R C2D CMD H24 109.553 1.50 -G9R C2D CMD H25 109.553 1.50 -G9R C2D CMD H26 109.553 1.50 -G9R H24 CMD H25 109.464 1.50 -G9R H24 CMD H26 109.464 1.50 -G9R H25 CMD H26 109.464 1.50 -G9R C3D CAD OBD 130.496 1.50 -G9R C3D CAD CBD 106.575 1.50 -G9R OBD CAD CBD 122.928 1.50 -G9R CHA CBD CAD 104.366 1.50 -G9R CHA CBD CGD 112.379 1.50 -G9R CHA CBD H27 109.659 1.50 -G9R CAD CBD CGD 108.936 3.00 -G9R CAD CBD H27 112.478 3.00 -G9R CGD CBD H27 108.997 2.84 -G9R CBD CGD O1D 124.250 1.50 -G9R CBD CGD O2D 112.094 1.50 -G9R O1D CGD O2D 123.655 1.75 -G9R CGD O2D CED 116.110 1.50 -G9R O2D CED H28 109.385 1.50 -G9R O2D CED H29 109.385 1.50 -G9R O2D CED H30 109.385 1.50 -G9R H28 CED H29 109.526 2.98 -G9R H28 CED H30 109.526 2.98 -G9R H29 CED H30 109.526 2.98 -G9R O2A C1 C2 109.743 3.00 -G9R O2A C1 H31 109.337 1.50 -G9R O2A C1 H32 109.337 1.50 -G9R C2 C1 H31 109.744 1.70 -G9R C2 C1 H32 109.744 1.70 -G9R H31 C1 H32 108.530 1.50 -G9R C1 C2 C3 126.687 1.50 -G9R C1 C2 H33 116.859 3.00 -G9R C3 C2 H33 116.454 1.50 -G9R C2 C3 C4 123.136 3.00 -G9R C2 C3 C5 121.464 3.00 -G9R C4 C3 C5 115.400 1.50 -G9R C3 C4 H34 109.593 1.50 -G9R C3 C4 H35 109.593 1.50 -G9R C3 C4 H36 109.593 1.50 -G9R H34 C4 H35 109.310 2.16 -G9R H34 C4 H36 109.310 2.16 -G9R H35 C4 H36 109.310 2.16 -G9R C3 C5 C6 113.665 2.18 -G9R C3 C5 H37 108.787 1.50 -G9R C3 C5 H38 108.787 1.50 -G9R C6 C5 H37 108.443 1.50 -G9R C6 C5 H38 108.443 1.50 -G9R H37 C5 H38 107.670 1.50 -G9R C5 C6 C7 113.945 2.56 -G9R C5 C6 H39 108.455 2.25 -G9R C5 C6 H40 108.455 2.25 -G9R C7 C6 H39 108.686 1.50 -G9R C7 C6 H40 108.686 1.50 -G9R H39 C6 H40 107.566 1.82 -G9R C6 C7 C8 113.555 1.50 -G9R C6 C7 H41 108.411 1.50 -G9R C6 C7 H42 108.411 1.50 -G9R C8 C7 H41 108.535 1.50 -G9R C8 C7 H42 108.535 1.50 -G9R H41 C7 H42 107.516 1.50 -G9R C7 C8 C9 111.582 1.50 -G9R C7 C8 C10 112.181 3.00 -G9R C7 C8 H43 106.964 2.50 -G9R C9 C8 C10 111.582 1.50 -G9R C9 C8 H43 108.047 1.59 -G9R C10 C8 H43 106.964 2.50 -G9R C8 C9 H44 109.709 1.50 -G9R C8 C9 H45 109.709 1.50 -G9R C8 C9 H46 109.709 1.50 -G9R H44 C9 H45 109.390 1.50 -G9R H44 C9 H46 109.390 1.50 -G9R H45 C9 H46 109.390 1.50 -G9R C8 C10 C11 113.555 1.50 -G9R C8 C10 H47 108.535 1.50 -G9R C8 C10 H48 108.535 1.50 -G9R C11 C10 H47 108.411 1.50 -G9R C11 C10 H48 108.411 1.50 -G9R H47 C10 H48 107.516 1.50 -G9R C10 C11 C12 114.412 3.00 -G9R C10 C11 H49 108.686 1.50 -G9R C10 C11 H50 108.686 1.50 -G9R C12 C11 H49 108.686 1.50 -G9R C12 C11 H50 108.686 1.50 -G9R H49 C11 H50 107.566 1.82 -G9R C11 C12 C13 113.555 1.50 -G9R C11 C12 H51 108.411 1.50 -G9R C11 C12 H52 108.411 1.50 -G9R C13 C12 H51 108.535 1.50 -G9R C13 C12 H52 108.535 1.50 -G9R H51 C12 H52 107.516 1.50 -G9R C12 C13 C14 111.582 1.50 -G9R C12 C13 C15 112.181 3.00 -G9R C12 C13 H53 106.964 2.50 -G9R C14 C13 C15 111.582 1.50 -G9R C14 C13 H53 108.047 1.59 -G9R C15 C13 H53 106.964 2.50 -G9R C13 C14 H54 109.709 1.50 -G9R C13 C14 H55 109.709 1.50 -G9R C13 C14 H56 109.709 1.50 -G9R H54 C14 H55 109.390 1.50 -G9R H54 C14 H56 109.390 1.50 -G9R H55 C14 H56 109.390 1.50 -G9R C13 C15 C16 113.555 1.50 -G9R C13 C15 H57 108.535 1.50 -G9R C13 C15 H58 108.535 1.50 -G9R C16 C15 H57 108.411 1.50 -G9R C16 C15 H58 108.411 1.50 -G9R H57 C15 H58 107.516 1.50 -G9R C15 C16 C17 114.412 3.00 -G9R C15 C16 H59 108.686 1.50 -G9R C15 C16 H60 108.686 1.50 -G9R C17 C16 H59 108.686 1.50 -G9R C17 C16 H60 108.686 1.50 -G9R H59 C16 H60 107.566 1.82 -G9R C16 C17 C18 115.401 1.50 -G9R C16 C17 H61 108.411 1.50 -G9R C16 C17 H62 108.411 1.50 -G9R C18 C17 H61 108.450 1.50 -G9R C18 C17 H62 108.450 1.50 -G9R H61 C17 H62 107.516 1.50 -G9R C17 C18 C19 111.499 3.00 -G9R C17 C18 C20 111.499 3.00 -G9R C17 C18 H63 107.743 1.50 -G9R C19 C18 C20 110.647 1.82 -G9R C19 C18 H63 107.962 1.81 -G9R C20 C18 H63 107.962 1.81 -G9R C18 C19 H64 109.527 1.50 -G9R C18 C19 H65 109.527 1.50 -G9R C18 C19 H66 109.527 1.50 -G9R H64 C19 H65 109.390 1.50 -G9R H64 C19 H66 109.390 1.50 -G9R H65 C19 H66 109.390 1.50 -G9R C18 C20 H67 109.527 1.50 -G9R C18 C20 H68 109.527 1.50 -G9R C18 C20 H69 109.527 1.50 -G9R H67 C20 H68 109.390 1.50 -G9R H67 C20 H69 109.390 1.50 -G9R H68 C20 H69 109.390 1.50 -G9R NA MG ND 90.0 5.0 -G9R NA MG NB 90.0 5.0 -G9R NA MG NC 180.0 5.0 -G9R ND MG NB 180.0 5.0 -G9R ND MG NC 90.0 5.0 -G9R NB MG NC 90.0 5.0 +G9R MG NA C1A 125.9545 5.0 +G9R MG NA C4A 125.9545 5.0 +G9R MG NB C1B 127.1020 5.0 +G9R MG NB C4B 127.1020 5.0 +G9R MG NC C1C 127.3755 5.0 +G9R MG NC C4C 127.3755 5.0 +G9R MG ND C1D 126.8340 5.0 +G9R MG ND C4D 126.8340 5.0 +G9R C1A CHA C4D 128.223 3.00 +G9R C1A CHA CBD 126.054 1.50 +G9R C4D CHA CBD 105.724 1.50 +G9R C4A CHB C1B 126.280 3.00 +G9R C4A CHB H1 116.721 1.50 +G9R C1B CHB H1 116.999 3.00 +G9R C4B CHC C1C 124.237 3.00 +G9R C4B CHC H2 117.882 3.00 +G9R C1C CHC H2 117.882 3.00 +G9R C4C CHD C1D 124.237 3.00 +G9R C4C CHD H3 117.882 3.00 +G9R C1D CHD H3 117.882 3.00 +G9R C1A NA C4A 108.091 1.50 +G9R CHA C1A NA 120.852 1.50 +G9R CHA C1A C2A 125.976 1.50 +G9R NA C1A C2A 113.172 1.50 +G9R C1A C2A C3A 101.706 1.50 +G9R C1A C2A CAA 112.476 3.00 +G9R C1A C2A H14 110.823 3.00 +G9R C3A C2A CAA 112.326 3.00 +G9R C3A C2A H14 110.493 3.00 +G9R CAA C2A H14 108.352 2.14 +G9R C2A C3A C4A 101.953 1.50 +G9R C2A C3A CMA 112.414 1.50 +G9R C2A C3A H70 110.907 3.00 +G9R C4A C3A CMA 112.951 1.50 +G9R C4A C3A H70 110.632 3.00 +G9R CMA C3A H70 106.927 3.00 +G9R CHB C4A NA 124.242 1.50 +G9R CHB C4A C3A 122.183 2.05 +G9R NA C4A C3A 113.574 1.50 +G9R C3A CMA H4 109.886 1.50 +G9R C3A CMA H5 109.886 1.50 +G9R C3A CMA H6 109.886 1.50 +G9R H4 CMA H5 109.374 2.18 +G9R H4 CMA H6 109.374 2.18 +G9R H5 CMA H6 109.374 2.18 +G9R C2A CAA CBA 114.776 1.50 +G9R C2A CAA H7 108.647 1.50 +G9R C2A CAA H8 108.647 1.50 +G9R CBA CAA H7 108.901 1.50 +G9R CBA CAA H8 108.901 1.50 +G9R H7 CAA H8 107.711 1.50 +G9R CAA CBA CGA 112.753 3.00 +G9R CAA CBA H9 108.907 1.50 +G9R CAA CBA H10 108.907 1.50 +G9R CGA CBA H9 108.908 1.50 +G9R CGA CBA H10 108.908 1.50 +G9R H9 CBA H10 107.539 1.50 +G9R CBA CGA O1A 125.336 1.50 +G9R CBA CGA O2A 111.652 1.50 +G9R O1A CGA O2A 123.012 1.56 +G9R CGA O2A C1 116.186 3.00 +G9R C1B NB C4B 105.796 3.00 +G9R CHB C1B NB 122.477 3.00 +G9R CHB C1B C2B 128.232 3.00 +G9R NB C1B C2B 109.291 1.50 +G9R C1B C2B C3B 108.186 3.00 +G9R C1B C2B CMB 126.778 1.50 +G9R C3B C2B CMB 125.036 3.00 +G9R C2B C3B C4B 107.432 3.00 +G9R C2B C3B CAB 124.148 3.00 +G9R C4B C3B CAB 128.419 3.00 +G9R CHC C4B NB 121.757 3.00 +G9R CHC C4B C3B 128.949 3.00 +G9R NB C4B C3B 109.294 2.29 +G9R C2B CMB H11 109.572 1.50 +G9R C2B CMB H12 109.572 1.50 +G9R C2B CMB H13 109.572 1.50 +G9R H11 CMB H12 109.322 1.87 +G9R H11 CMB H13 109.322 1.87 +G9R H12 CMB H13 109.322 1.87 +G9R C3B CAB OBB 125.241 2.01 +G9R C3B CAB H15 117.196 1.50 +G9R OBB CAB H15 117.560 1.50 +G9R C1C NC C4C 105.249 3.00 +G9R CHC C1C NC 122.751 3.00 +G9R CHC C1C C2C 128.506 3.00 +G9R NC C1C C2C 108.743 1.50 +G9R C1C C2C C3C 108.632 3.00 +G9R C1C C2C CMC 126.624 1.50 +G9R C3C C2C CMC 124.744 3.00 +G9R C2C C3C C4C 108.632 3.00 +G9R C2C C3C CAC 125.891 1.50 +G9R C4C C3C CAC 125.476 3.00 +G9R CHD C4C NC 122.751 3.00 +G9R CHD C4C C3C 128.506 3.00 +G9R NC C4C C3C 108.743 1.50 +G9R C2C CMC H16 109.572 1.50 +G9R C2C CMC H17 109.572 1.50 +G9R C2C CMC H18 109.572 1.50 +G9R H16 CMC H17 109.322 1.87 +G9R H16 CMC H18 109.322 1.87 +G9R H17 CMC H18 109.322 1.87 +G9R C3C CAC CBC 112.705 1.50 +G9R C3C CAC H19 109.068 1.50 +G9R C3C CAC H20 109.068 1.50 +G9R CBC CAC H19 108.996 1.50 +G9R CBC CAC H20 108.996 1.50 +G9R H19 CAC H20 107.849 1.50 +G9R CAC CBC H21 109.532 1.50 +G9R CAC CBC H22 109.532 1.50 +G9R CAC CBC H23 109.532 1.50 +G9R H21 CBC H22 109.323 2.47 +G9R H21 CBC H23 109.323 2.47 +G9R H22 CBC H23 109.323 2.47 +G9R C1D ND C4D 106.332 3.00 +G9R CHD C1D ND 122.578 3.00 +G9R CHD C1D C2D 128.332 3.00 +G9R ND C1D C2D 109.090 1.50 +G9R C1D C2D C3D 107.688 3.00 +G9R C1D C2D CMD 126.278 3.00 +G9R C3D C2D CMD 126.034 2.54 +G9R C2D C3D C4D 108.166 3.00 +G9R C2D C3D CAD 143.238 2.44 +G9R C4D C3D CAD 108.596 3.00 +G9R CHA C4D ND 138.344 3.00 +G9R CHA C4D C3D 112.932 3.00 +G9R ND C4D C3D 108.723 3.00 +G9R C2D CMD H24 109.553 1.50 +G9R C2D CMD H25 109.553 1.50 +G9R C2D CMD H26 109.553 1.50 +G9R H24 CMD H25 109.464 1.50 +G9R H24 CMD H26 109.464 1.50 +G9R H25 CMD H26 109.464 1.50 +G9R C3D CAD OBD 130.496 1.50 +G9R C3D CAD CBD 106.575 1.50 +G9R OBD CAD CBD 122.928 1.50 +G9R CHA CBD CAD 104.366 1.50 +G9R CHA CBD CGD 112.379 1.50 +G9R CHA CBD H27 109.659 1.50 +G9R CAD CBD CGD 108.936 3.00 +G9R CAD CBD H27 112.478 3.00 +G9R CGD CBD H27 108.997 2.84 +G9R CBD CGD O1D 124.250 1.50 +G9R CBD CGD O2D 112.094 1.50 +G9R O1D CGD O2D 123.655 1.75 +G9R CGD O2D CED 116.110 1.50 +G9R O2D CED H28 109.385 1.50 +G9R O2D CED H29 109.385 1.50 +G9R O2D CED H30 109.385 1.50 +G9R H28 CED H29 109.526 2.98 +G9R H28 CED H30 109.526 2.98 +G9R H29 CED H30 109.526 2.98 +G9R O2A C1 C2 109.743 3.00 +G9R O2A C1 H31 109.337 1.50 +G9R O2A C1 H32 109.337 1.50 +G9R C2 C1 H31 109.744 1.70 +G9R C2 C1 H32 109.744 1.70 +G9R H31 C1 H32 108.530 1.50 +G9R C1 C2 C3 126.687 1.50 +G9R C1 C2 H33 116.859 3.00 +G9R C3 C2 H33 116.454 1.50 +G9R C2 C3 C4 123.136 3.00 +G9R C2 C3 C5 121.464 3.00 +G9R C4 C3 C5 115.400 1.50 +G9R C3 C4 H34 109.593 1.50 +G9R C3 C4 H35 109.593 1.50 +G9R C3 C4 H36 109.593 1.50 +G9R H34 C4 H35 109.310 2.16 +G9R H34 C4 H36 109.310 2.16 +G9R H35 C4 H36 109.310 2.16 +G9R C3 C5 C6 113.665 2.18 +G9R C3 C5 H37 108.787 1.50 +G9R C3 C5 H38 108.787 1.50 +G9R C6 C5 H37 108.443 1.50 +G9R C6 C5 H38 108.443 1.50 +G9R H37 C5 H38 107.670 1.50 +G9R C5 C6 C7 113.945 2.56 +G9R C5 C6 H39 108.455 2.25 +G9R C5 C6 H40 108.455 2.25 +G9R C7 C6 H39 108.686 1.50 +G9R C7 C6 H40 108.686 1.50 +G9R H39 C6 H40 107.566 1.82 +G9R C6 C7 C8 113.555 1.50 +G9R C6 C7 H41 108.411 1.50 +G9R C6 C7 H42 108.411 1.50 +G9R C8 C7 H41 108.535 1.50 +G9R C8 C7 H42 108.535 1.50 +G9R H41 C7 H42 107.516 1.50 +G9R C7 C8 C9 111.582 1.50 +G9R C7 C8 C10 112.181 3.00 +G9R C7 C8 H43 106.964 2.50 +G9R C9 C8 C10 111.582 1.50 +G9R C9 C8 H43 108.047 1.59 +G9R C10 C8 H43 106.964 2.50 +G9R C8 C9 H44 109.709 1.50 +G9R C8 C9 H45 109.709 1.50 +G9R C8 C9 H46 109.709 1.50 +G9R H44 C9 H45 109.390 1.50 +G9R H44 C9 H46 109.390 1.50 +G9R H45 C9 H46 109.390 1.50 +G9R C8 C10 C11 113.555 1.50 +G9R C8 C10 H47 108.535 1.50 +G9R C8 C10 H48 108.535 1.50 +G9R C11 C10 H47 108.411 1.50 +G9R C11 C10 H48 108.411 1.50 +G9R H47 C10 H48 107.516 1.50 +G9R C10 C11 C12 114.412 3.00 +G9R C10 C11 H49 108.686 1.50 +G9R C10 C11 H50 108.686 1.50 +G9R C12 C11 H49 108.686 1.50 +G9R C12 C11 H50 108.686 1.50 +G9R H49 C11 H50 107.566 1.82 +G9R C11 C12 C13 113.555 1.50 +G9R C11 C12 H51 108.411 1.50 +G9R C11 C12 H52 108.411 1.50 +G9R C13 C12 H51 108.535 1.50 +G9R C13 C12 H52 108.535 1.50 +G9R H51 C12 H52 107.516 1.50 +G9R C12 C13 C14 111.582 1.50 +G9R C12 C13 C15 112.181 3.00 +G9R C12 C13 H53 106.964 2.50 +G9R C14 C13 C15 111.582 1.50 +G9R C14 C13 H53 108.047 1.59 +G9R C15 C13 H53 106.964 2.50 +G9R C13 C14 H54 109.709 1.50 +G9R C13 C14 H55 109.709 1.50 +G9R C13 C14 H56 109.709 1.50 +G9R H54 C14 H55 109.390 1.50 +G9R H54 C14 H56 109.390 1.50 +G9R H55 C14 H56 109.390 1.50 +G9R C13 C15 C16 113.555 1.50 +G9R C13 C15 H57 108.535 1.50 +G9R C13 C15 H58 108.535 1.50 +G9R C16 C15 H57 108.411 1.50 +G9R C16 C15 H58 108.411 1.50 +G9R H57 C15 H58 107.516 1.50 +G9R C15 C16 C17 114.412 3.00 +G9R C15 C16 H59 108.686 1.50 +G9R C15 C16 H60 108.686 1.50 +G9R C17 C16 H59 108.686 1.50 +G9R C17 C16 H60 108.686 1.50 +G9R H59 C16 H60 107.566 1.82 +G9R C16 C17 C18 115.401 1.50 +G9R C16 C17 H61 108.411 1.50 +G9R C16 C17 H62 108.411 1.50 +G9R C18 C17 H61 108.450 1.50 +G9R C18 C17 H62 108.450 1.50 +G9R H61 C17 H62 107.516 1.50 +G9R C17 C18 C19 111.499 3.00 +G9R C17 C18 C20 111.499 3.00 +G9R C17 C18 H63 107.743 1.50 +G9R C19 C18 C20 110.647 1.82 +G9R C19 C18 H63 107.962 1.81 +G9R C20 C18 H63 107.962 1.81 +G9R C18 C19 H64 109.527 1.50 +G9R C18 C19 H65 109.527 1.50 +G9R C18 C19 H66 109.527 1.50 +G9R H64 C19 H65 109.390 1.50 +G9R H64 C19 H66 109.390 1.50 +G9R H65 C19 H66 109.390 1.50 +G9R C18 C20 H67 109.527 1.50 +G9R C18 C20 H68 109.527 1.50 +G9R C18 C20 H69 109.527 1.50 +G9R H67 C20 H68 109.390 1.50 +G9R H67 C20 H69 109.390 1.50 +G9R H68 C20 H69 109.390 1.50 +G9R NA MG ND 90.0 5.0 +G9R NA MG NB 90.0 5.0 +G9R NA MG NC 180.0 5.0 +G9R ND MG NB 180.0 5.0 +G9R ND MG NC 90.0 5.0 +G9R NB MG NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -732,91 +739,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -G9R sp2_sp2_45 C3D C4D CHA CBD 0.000 5.0 1 -G9R sp2_sp2_48 ND C4D CHA C1A 0.000 5.0 1 -G9R sp2_sp3_23 C1A CHA CBD CGD -60.000 20.0 6 -G9R sp2_sp2_53 C2A C1A CHA CBD 180.000 5.0 2 -G9R sp2_sp2_56 NA C1A CHA C4D 180.000 5.0 2 -G9R sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 -G9R sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -G9R sp2_sp2_83 CBA CGA O2A C1 180.000 5.0 2 -G9R sp3_sp3_37 C2 C1 O2A CGA 180.000 20.0 3 -G9R const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 -G9R const_85 C3B C4B NB C1B 0.000 0.0 1 -G9R const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 -G9R const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 -G9R const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 -G9R const_12 CMB C2B C3B CAB 0.000 0.0 1 -G9R sp2_sp3_31 C1B C2B CMB H11 150.000 20.0 6 -G9R const_13 C2B C3B C4B NB 0.000 0.0 1 -G9R const_16 CAB C3B C4B CHC 0.000 0.0 1 -G9R sp2_sp2_87 C2B C3B CAB OBB 180.000 5.0 2 -G9R sp2_sp2_90 C4B C3B CAB H15 180.000 5.0 2 -G9R sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 -G9R sp2_sp2_64 NB C1B CHB H1 180.000 5.0 2 -G9R sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 -G9R sp2_sp2_60 NA C4A CHB H1 180.000 5.0 2 -G9R const_17 C2C C1C NC C4C 0.000 0.0 1 -G9R const_91 C3C C4C NC C1C 0.000 0.0 1 -G9R const_19 NC C1C C2C C3C 0.000 0.0 1 -G9R const_22 CHC C1C C2C CMC 0.000 0.0 1 -G9R const_23 C1C C2C C3C C4C 0.000 0.0 1 -G9R const_26 CMC C2C C3C CAC 0.000 0.0 1 -G9R sp2_sp3_37 C1C C2C CMC H16 150.000 20.0 6 -G9R const_27 C2C C3C C4C NC 0.000 0.0 1 -G9R const_30 CAC C3C C4C CHD 0.000 0.0 1 -G9R sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 -G9R sp3_sp3_40 C3C CAC CBC H21 180.000 10.0 3 -G9R sp2_sp2_65 C3B C4B CHC C1C 180.000 5.0 2 -G9R sp2_sp2_68 NB C4B CHC H2 180.000 5.0 2 -G9R sp2_sp2_69 C2C C1C CHC C4B 180.000 5.0 2 -G9R sp2_sp2_72 NC C1C CHC H2 180.000 5.0 2 -G9R const_31 C2D C1D ND C4D 0.000 0.0 1 -G9R const_93 C3D C4D ND C1D 0.000 0.0 1 -G9R const_33 ND C1D C2D C3D 0.000 0.0 1 -G9R const_36 CHD C1D C2D CMD 0.000 0.0 1 -G9R const_37 C1D C2D C3D C4D 0.000 0.0 1 -G9R const_40 CMD C2D C3D CAD 0.000 0.0 1 -G9R sp2_sp3_49 C1D C2D CMD H24 150.000 20.0 6 -G9R const_41 C2D C3D C4D ND 0.000 0.0 1 -G9R const_44 CAD C3D C4D CHA 0.000 0.0 1 -G9R sp2_sp2_49 C4D C3D CAD CBD 0.000 5.0 1 -G9R sp2_sp2_52 C2D C3D CAD OBD 0.000 5.0 1 -G9R sp2_sp3_17 OBD CAD CBD CGD -60.000 20.0 6 -G9R sp2_sp3_55 O1D CGD CBD CHA 0.000 20.0 6 -G9R sp2_sp2_95 CBD CGD O2D CED 180.000 5.0 2 -G9R sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 -G9R sp2_sp2_76 NC C4C CHD H3 180.000 5.0 2 -G9R sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 -G9R sp2_sp2_80 ND C1D CHD H3 180.000 5.0 2 -G9R sp3_sp3_50 H28 CED O2D CGD -60.000 20.0 3 -G9R sp2_sp3_62 C3 C2 C1 O2A 120.000 20.0 6 -G9R sp2_sp2_97 C1 C2 C3 C5 180.000 5.0 2 -G9R sp2_sp2_100 H33 C2 C3 C4 180.000 5.0 2 -G9R sp2_sp3_67 C2 C3 C4 H34 0.000 20.0 6 -G9R sp2_sp3_74 C2 C3 C5 C6 120.000 20.0 6 -G9R sp3_sp3_53 C3 C5 C6 C7 180.000 10.0 3 -G9R sp3_sp3_62 C5 C6 C7 C8 180.000 10.0 3 -G9R sp3_sp3_71 C6 C7 C8 C9 180.000 10.0 3 -G9R sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -G9R sp2_sp2_81 C3A C4A NA C1A 0.000 5.0 1 -G9R sp3_sp3_80 C7 C8 C9 H44 180.000 10.0 3 -G9R sp3_sp3_89 C11 C10 C8 C7 180.000 10.0 3 -G9R sp3_sp3_98 C8 C10 C11 C12 180.000 10.0 3 -G9R sp3_sp3_107 C10 C11 C12 C13 180.000 10.0 3 -G9R sp3_sp3_116 C11 C12 C13 C14 180.000 10.0 3 -G9R sp3_sp3_125 C12 C13 C14 H54 180.000 10.0 3 -G9R sp3_sp3_134 C12 C13 C15 C16 180.000 10.0 3 -G9R sp3_sp3_143 C13 C15 C16 C17 180.000 10.0 3 -G9R sp3_sp3_152 C15 C16 C17 C18 180.000 10.0 3 -G9R sp3_sp3_162 C16 C17 C18 C19 -60.000 10.0 3 -G9R sp2_sp3_5 CHA C1A C2A CAA -60.000 20.0 6 -G9R sp3_sp3_170 C17 C18 C19 H64 180.000 10.0 3 -G9R sp3_sp3_182 C17 C18 C20 H67 60.000 10.0 3 -G9R sp3_sp3_10 C1A C2A CAA CBA 180.000 10.0 3 -G9R sp3_sp3_5 CAA C2A C3A CMA 60.000 10.0 3 -G9R sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -G9R sp3_sp3_19 C2A C3A CMA H4 180.000 10.0 3 +G9R sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +G9R sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +G9R sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +G9R sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +G9R sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +G9R sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +G9R sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +G9R const_0 CHB C1B NB C4B 180.000 0.0 1 +G9R const_1 CHC C4B NB C1B 180.000 0.0 1 +G9R const_2 CHB C1B C2B CMB 0.000 0.0 1 +G9R const_3 CMB C2B C3B CAB 0.000 0.0 1 +G9R sp2_sp3_4 C1B C2B CMB H11 150.000 20.0 6 +G9R const_4 CAB C3B C4B CHC 0.000 0.0 1 +G9R sp2_sp2_4 C2B C3B CAB OBB 180.000 5.0 2 +G9R sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +G9R sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +G9R const_5 CHC C1C NC C4C 180.000 0.0 1 +G9R const_6 CHD C4C NC C1C 180.000 0.0 1 +G9R const_7 CHC C1C C2C CMC 0.000 0.0 1 +G9R const_8 CMC C2C C3C CAC 0.000 0.0 1 +G9R sp2_sp3_5 C1C C2C CMC H16 150.000 20.0 6 +G9R const_9 CAC C3C C4C CHD 0.000 0.0 1 +G9R sp2_sp3_6 C2C C3C CAC CBC -90.000 20.0 6 +G9R sp3_sp3_2 C3C CAC CBC H21 180.000 10.0 3 +G9R sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +G9R sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +G9R const_10 CHD C1D ND C4D 180.000 0.0 1 +G9R const_11 CHA C4D ND C1D 180.000 0.0 1 +G9R const_12 CHD C1D C2D CMD 0.000 0.0 1 +G9R const_13 CMD C2D C3D C4D 180.000 0.0 1 +G9R sp2_sp3_7 C1D C2D CMD H24 150.000 20.0 6 +G9R const_14 C2D C3D C4D CHA 180.000 0.0 1 +G9R sp2_sp2_9 C2D C3D CAD OBD 0.000 5.0 1 +G9R sp2_sp3_8 OBD CAD CBD CGD -60.000 20.0 6 +G9R sp2_sp3_9 O1D CGD CBD CHA 0.000 20.0 6 +G9R sp2_sp2_10 O1D CGD O2D CED 0.000 5.0 2 +G9R sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +G9R sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +G9R sp2_sp3_10 H28 CED O2D CGD -60.000 20.0 3 +G9R sp2_sp3_11 C3 C2 C1 O2A 120.000 20.0 6 +G9R sp2_sp2_13 C1 C2 C3 C4 0.000 5.0 2 +G9R sp2_sp3_12 C2 C3 C4 H34 0.000 20.0 6 +G9R sp2_sp3_13 C2 C3 C5 C6 120.000 20.0 6 +G9R sp3_sp3_3 C3 C5 C6 C7 180.000 10.0 3 +G9R sp3_sp3_4 C5 C6 C7 C8 180.000 10.0 3 +G9R sp3_sp3_5 C6 C7 C8 C9 180.000 10.0 3 +G9R sp2_sp2_14 CHA C1A NA C4A 180.000 5.0 1 +G9R sp2_sp2_15 CHB C4A NA C1A 180.000 5.0 1 +G9R sp3_sp3_6 C7 C8 C9 H44 180.000 10.0 3 +G9R sp3_sp3_7 C11 C10 C8 C7 180.000 10.0 3 +G9R sp3_sp3_8 C8 C10 C11 C12 180.000 10.0 3 +G9R sp3_sp3_9 C10 C11 C12 C13 180.000 10.0 3 +G9R sp3_sp3_10 C11 C12 C13 C14 180.000 10.0 3 +G9R sp3_sp3_11 C12 C13 C14 H54 180.000 10.0 3 +G9R sp3_sp3_12 C12 C13 C15 C16 180.000 10.0 3 +G9R sp3_sp3_13 C13 C15 C16 C17 180.000 10.0 3 +G9R sp3_sp3_14 C15 C16 C17 C18 180.000 10.0 3 +G9R sp3_sp3_15 C16 C17 C18 C19 -60.000 10.0 3 +G9R sp2_sp3_14 CHA C1A C2A CAA -60.000 20.0 6 +G9R sp3_sp3_16 C17 C18 C19 H64 180.000 10.0 3 +G9R sp3_sp3_17 C17 C18 C20 H67 60.000 10.0 3 +G9R sp3_sp3_18 C1A C2A CAA CBA 180.000 10.0 3 +G9R sp3_sp3_19 CAA C2A C3A CMA 60.000 10.0 3 +G9R sp2_sp3_15 CHB C4A C3A CMA -60.000 20.0 6 +G9R sp3_sp3_20 C2A C3A CMA H4 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -838,6 +825,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +G9R plan-16 MG 0.060 +G9R plan-16 NA 0.060 +G9R plan-16 C1A 0.060 +G9R plan-16 C4A 0.060 +G9R plan-17 MG 0.060 +G9R plan-17 NB 0.060 +G9R plan-17 C1B 0.060 +G9R plan-17 C4B 0.060 +G9R plan-18 MG 0.060 +G9R plan-18 NC 0.060 +G9R plan-18 C1C 0.060 +G9R plan-18 C4C 0.060 +G9R plan-19 MG 0.060 +G9R plan-19 ND 0.060 +G9R plan-19 C1D 0.060 +G9R plan-19 C4D 0.060 G9R plan-1 C1B 0.020 G9R plan-1 C2B 0.020 G9R plan-1 C3B 0.020 @@ -950,14 +953,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -G9R acedrg 290 "dictionary generator" -G9R acedrg_database 12 "data source" -G9R rdkit 2019.09.1 "Chemoinformatics tool" -G9R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -G9R servalcat 0.4.62 'optimization tool' +G9R acedrg 311 'dictionary generator' +G9R 'acedrg_database' 12 'data source' +G9R rdkit 2019.09.1 'Chemoinformatics tool' +G9R servalcat 0.4.93 'optimization tool' +G9R metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GAK.cif b/g/GAK.cif index a453122531..6b5a2284df 100644 --- a/g/GAK.cif +++ b/g/GAK.cif @@ -13,16 +13,17 @@ data_comp_GAK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GAK S1 S S -2.00 6.448 15.674 -7.867 -GAK GA2 GA GA 0.00 7.133 14.023 -9.266 -GAK S2 S S -2.00 9.383 13.774 -9.098 -GAK GA1 GA GA 0.00 8.708 15.484 -7.767 +GAK S1 S1 S S -2.00 6.448 15.674 -7.867 +GAK GA2 GA2 GA GA 0.00 7.133 14.023 -9.266 +GAK S2 S2 S S -2.00 9.383 13.774 -9.098 +GAK GA1 GA1 GA GA 0.00 8.708 15.484 -7.767 loop_ _chem_comp_bond.comp_id @@ -43,11 +44,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GAK acedrg 302 'dictionary generator' +GAK acedrg 311 'dictionary generator' GAK 'acedrg_database' 12 'data source' GAK rdkit 2019.09.1 'Chemoinformatics tool' -GAK servalcat 0.4.92 'optimization tool' -GAK metalCoord 0.1.51 'metal coordination analysis' +GAK metalCoord 0.1.63 'metal coordination analysis' +GAK servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -56,5 +57,5 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GAK S1 GA1 S2 109.471 5.0 -GAK S1 GA2 S2 109.471 5.0 +GAK S1 GA1 S2 109.47 5.0 +GAK S1 GA2 S2 109.47 5.0 diff --git a/g/GB0.cif b/g/GB0.cif index 968caeb3f9..cccad1ea94 100644 --- a/g/GB0.cif +++ b/g/GB0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GB0 GB0 "Bacteriochlorophyll g'" NON-POLYMER 117 59 . data_comp_GB0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,124 +20,124 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GB0 MG MG MG MG 2.00 133.756 89.840 0.836 -GB0 C1 C1 C CH2 0 130.976 84.698 8.296 -GB0 C2 C2 C C1 0 129.994 85.558 9.026 -GB0 C3 C3 C C 0 128.694 85.773 8.769 -GB0 C4 C4 C CH3 0 127.875 85.165 7.648 -GB0 C5 C5 C CH2 0 127.917 86.719 9.669 -GB0 C6 C6 C CH2 0 127.243 86.042 10.877 -GB0 NB NB N NRD5 0 133.709 89.179 -1.121 -GB0 ND ND N NRD5 0 133.956 90.523 2.760 -GB0 C10 C10 C CH2 0 126.314 88.689 13.657 -GB0 C11 C11 C CH2 0 125.615 88.085 14.896 -GB0 C12 C12 C C1 0 124.398 88.832 15.393 -GB0 C13 C13 C C 0 123.695 88.704 16.525 -GB0 C14 C14 C CH3 0 124.095 87.874 17.740 -GB0 C15 C15 C CH3 0 122.373 89.434 16.711 -GB0 C1A C1A C CR5 0 131.966 88.029 2.698 -GB0 C1B C1B C CR5 0 132.997 88.131 -1.604 -GB0 C1C C1C C CR5 0 135.560 91.652 -0.908 -GB0 C1D C1D C CR5 0 134.615 91.612 3.315 -GB0 C2A C2A C CR5 0 131.536 86.684 2.734 -GB0 C2B C2B C CR5 0 133.093 88.125 -2.976 -GB0 C2C C2C C CR5 0 136.515 92.645 -0.866 -GB0 C2D C2D C CR5 0 134.095 91.875 4.600 -GB0 C3A C3A C CR5 0 131.607 86.223 1.411 -GB0 C3B C3B C CR5 0 133.889 89.179 -3.337 -GB0 C3C C3C C CR5 0 136.665 93.020 0.442 -GB0 C3D C3D C CR55 0 133.117 90.881 4.811 -GB0 C4A C4A C CR5 0 132.058 87.257 0.621 -GB0 C4B C4B C CR5 0 134.267 89.824 -2.173 -GB0 C4C C4C C CR5 0 135.798 92.250 1.193 -GB0 C4D C4D C CR55 0 133.098 90.096 3.657 -GB0 C7 C7 C C1 0 126.619 87.020 11.842 -GB0 C8 C8 C C 0 127.159 87.704 12.866 -GB0 C9 C9 C CH3 0 128.601 87.579 13.313 -GB0 CAA CAA C CH2 0 131.095 85.896 3.939 -GB0 CAB CAB C CH2 0 134.286 89.563 -4.741 -GB0 CAC CAC C CH2 0 137.596 94.079 0.977 -GB0 CAD CAD C CR5 0 132.126 90.358 5.759 -GB0 CBA CBA C CH2 0 132.232 85.465 4.862 -GB0 CBB CBB C CH3 0 135.611 88.944 -5.166 -GB0 CBC CBC C CH3 0 136.935 95.448 1.077 -GB0 CBD CBD C CH1 0 131.370 89.235 5.035 -GB0 CED CED C CH3 0 128.322 89.311 6.557 -GB0 CGA CGA C C 0 131.801 84.542 5.966 -GB0 CGD CGD C C 0 129.919 89.655 4.813 -GB0 CHA CHA C CR5 0 132.123 89.035 3.749 -GB0 CHB CHB C C1 0 132.289 87.244 -0.769 -GB0 CHC CHC C C1 0 135.092 90.958 -2.044 -GB0 CHD CHD C C1 0 135.586 92.299 2.589 -GB0 CMA CMA C CH3 0 131.231 84.823 0.996 -GB0 CMB CMB C CH3 0 132.462 87.145 -3.932 -GB0 CMC CMC C CH3 0 137.273 93.218 -2.038 -GB0 CMD CMD C CH3 0 134.469 92.945 5.572 -GB0 NA NA N NRD5 -1 132.307 88.351 1.391 -GB0 NC NC N NRD5 -1 135.122 91.404 0.356 -GB0 O1A O1A O O 0 131.948 83.340 5.962 -GB0 O1D O1D O O 0 129.592 90.610 4.160 -GB0 O2A O2A O O 0 131.208 85.235 6.967 -GB0 O2D O2D O O 0 129.051 88.818 5.402 -GB0 OBD OBD O O 0 131.880 90.688 6.910 -GB0 H12 H12 H H 0 130.625 83.783 8.224 -GB0 H11 H11 H H 0 131.824 84.669 8.789 -GB0 H2 H2 H H 0 130.362 86.006 9.771 -GB0 H41 H41 H H 0 128.417 84.568 7.114 -GB0 H42 H42 H H 0 127.530 85.870 7.077 -GB0 H43 H43 H H 0 127.132 84.665 8.020 -GB0 H51 H51 H H 0 127.226 87.170 9.140 -GB0 H52 H52 H H 0 128.524 87.414 9.999 -GB0 H62 H62 H H 0 127.900 85.490 11.345 -GB0 H61 H61 H H 0 126.550 85.434 10.551 -GB0 H102 H102 H H 0 126.876 89.436 13.949 -GB0 H101 H101 H H 0 125.630 89.062 13.062 -GB0 H112 H112 H H 0 126.269 88.027 15.621 -GB0 H111 H111 H H 0 125.356 87.164 14.693 -GB0 H121 H121 H H 0 124.063 89.469 14.768 -GB0 H141 H141 H H 0 124.999 87.542 17.641 -GB0 H143 H143 H H 0 123.491 87.121 17.834 -GB0 H142 H142 H H 0 124.052 88.419 18.542 -GB0 H151 H151 H H 0 122.137 89.918 15.904 -GB0 H6 H6 H H 0 122.447 90.065 17.445 -GB0 H1 H1 H H 0 121.669 88.796 16.908 -GB0 H71 H71 H H 0 125.694 87.169 11.677 -GB0 H93 H93 H H 0 128.743 88.052 14.148 -GB0 H91 H91 H H 0 129.184 87.951 12.634 -GB0 H92 H92 H H 0 128.820 86.643 13.442 -GB0 HAA2 HAA2 H H 0 130.603 85.096 3.657 -GB0 HAA1 HAA1 H H 0 130.460 86.435 4.459 -GB0 H7 H7 H H 0 134.360 90.542 -4.801 -GB0 H3 H3 H H 0 133.586 89.285 -5.375 -GB0 H4 H4 H H 0 138.389 94.149 0.398 -GB0 H8 H8 H H 0 137.911 93.814 1.871 -GB0 HBA1 HBA1 H H 0 132.642 86.269 5.257 -GB0 HBA2 HBA2 H H 0 132.924 85.016 4.322 -GB0 H5 H5 H H 0 135.824 89.222 -6.076 -GB0 HBB1 HBB1 H H 0 135.543 87.972 -5.132 -GB0 H9 H9 H H 0 136.317 89.240 -4.563 -GB0 HBC3 HBC3 H H 0 137.576 96.095 1.423 -GB0 HBC2 HBC2 H H 0 136.169 95.397 1.678 -GB0 HBC1 HBC1 H H 0 136.635 95.730 0.193 -GB0 HBD HBD H H 0 131.391 88.402 5.560 -GB0 HED2 HED2 H H 0 128.951 89.567 7.252 -GB0 HED3 HED3 H H 0 127.738 88.612 6.892 -GB0 HED1 HED1 H H 0 127.790 90.082 6.299 -GB0 HHB HHB H H 0 131.923 86.497 -1.216 -GB0 HHC2 HHC2 H H 0 135.415 91.293 -2.867 -GB0 HHD1 HHD1 H H 0 136.103 92.916 3.088 -GB0 HMA3 HMA3 H H 0 131.236 84.743 0.031 -GB0 HMA1 HMA1 H H 0 130.340 84.614 1.322 -GB0 HMA2 HMA2 H H 0 131.865 84.192 1.373 -GB0 HMB1 HMB1 H H 0 132.054 87.621 -4.673 -GB0 HMB3 HMB3 H H 0 131.776 86.628 -3.482 -GB0 HMB2 HMB2 H H 0 133.142 86.543 -4.275 -GB0 HMC1 HMC1 H H 0 137.503 94.145 -1.866 -GB0 HMC3 HMC3 H H 0 136.727 93.180 -2.838 -GB0 HMC2 HMC2 H H 0 138.086 92.707 -2.180 -GB0 HMD3 HMD3 H H 0 133.705 93.155 6.135 -GB0 HMD2 HMD2 H H 0 134.742 93.743 5.088 -GB0 HMD1 HMD1 H H 0 135.205 92.637 6.128 +GB0 MG MG MG MG 2.00 133.690 89.496 1.729 +GB0 C1 C1 C CH2 0 130.467 83.820 7.443 +GB0 C2 C2 C C1 0 129.865 84.936 8.242 +GB0 C3 C3 C C 0 129.412 86.135 7.841 +GB0 C4 C4 C CH3 0 129.351 86.664 6.422 +GB0 C5 C5 C CH2 0 128.902 87.108 8.890 +GB0 C6 C6 C CH2 0 127.388 87.026 9.156 +GB0 NB NB N NRD5 1 133.219 88.543 -0.044 +GB0 ND ND N NRD5 1 134.225 90.511 3.409 +GB0 C10 C10 C CH2 0 126.111 89.379 12.061 +GB0 C11 C11 C CH2 0 124.607 89.670 11.898 +GB0 C12 C12 C C1 0 124.079 90.675 12.893 +GB0 C13 C13 C C 0 123.272 90.552 13.956 +GB0 C14 C14 C CH3 0 122.600 89.275 14.453 +GB0 C15 C15 C CH3 0 122.945 91.765 14.817 +GB0 C1A C1A C CR5 0 134.342 87.368 4.071 +GB0 C1B C1B C CR5 0 133.105 87.204 -0.221 +GB0 C1C C1C C CR5 0 133.218 91.592 -0.527 +GB0 C1D C1D C CR5 0 134.358 91.874 3.662 +GB0 C2A C2A C CR5 0 134.492 85.960 4.239 +GB0 C2B C2B C CR5 0 132.706 86.958 -1.517 +GB0 C2C C2C C CR5 0 133.237 92.941 -0.803 +GB0 C2D C2D C CR5 0 134.714 92.069 5.013 +GB0 C3A C3A C CR5 0 134.159 85.390 2.997 +GB0 C3B C3B C CR5 0 132.574 88.168 -2.142 +GB0 C3C C3C C CR5 0 133.597 93.592 0.346 +GB0 C3D C3D C CR55 0 134.780 90.776 5.564 +GB0 C4A C4A C CR5 0 133.806 86.409 2.138 +GB0 C4B C4B C CR5 0 132.897 89.143 -1.216 +GB0 C4C C4C C CR5 0 133.784 92.630 1.321 +GB0 C4D C4D C CR55 0 134.472 89.883 4.536 +GB0 C7 C7 C C1 0 126.892 88.121 10.069 +GB0 C8 C8 C C 0 126.579 88.105 11.377 +GB0 C9 C9 C CH3 0 126.655 86.879 12.264 +GB0 CAA CAA C CH2 0 134.982 85.188 5.441 +GB0 CAB CAB C CH2 0 132.163 88.398 -3.576 +GB0 CAC CAC C CH2 0 133.754 95.082 0.525 +GB0 CAD CAD C CR5 0 135.061 90.018 6.786 +GB0 CBA CBA C CH2 0 133.998 84.437 6.345 +GB0 CBB CBB C CH3 0 133.355 88.496 -4.520 +GB0 CBC CBC C CH3 0 132.478 95.754 1.012 +GB0 CBD CBD C CH1 0 134.767 88.547 6.472 +GB0 CED CED C CH3 0 132.898 87.171 9.401 +GB0 CGA CGA C C 0 132.506 84.475 6.132 +GB0 CGD CGD C C 0 133.555 88.122 7.294 +GB0 CHA CHA C CR5 0 134.530 88.503 4.982 +GB0 CHB CHB C C1 0 133.378 86.271 0.799 +GB0 CHC CHC C C1 0 132.907 90.537 -1.407 +GB0 CHD CHD C C1 0 134.152 92.833 2.668 +GB0 CMA CMA C CH3 0 134.202 83.910 2.707 +GB0 CMB CMB C CH3 0 132.463 85.615 -2.159 +GB0 CMC CMC C CH3 0 132.939 93.598 -2.128 +GB0 CMD CMD C CH3 0 134.966 93.338 5.761 +GB0 NA NA N NRD5 -1 133.908 87.610 2.770 +GB0 NC NC N NRD5 -1 133.549 91.398 0.778 +GB0 O1A O1A O O 0 131.923 84.807 5.124 +GB0 O1D O1D O O 0 132.417 88.295 6.944 +GB0 O2A O2A O O 0 131.893 84.036 7.259 +GB0 O2D O2D O O 0 133.931 87.566 8.460 +GB0 OBD OBD O O 0 135.434 90.399 7.887 +GB0 H12 H12 H H 0 130.025 83.750 6.570 +GB0 H11 H11 H H 0 130.333 82.972 7.922 +GB0 H2 H2 H H 0 129.797 84.742 9.164 +GB0 H41 H41 H H 0 129.591 85.972 5.791 +GB0 H42 H42 H H 0 129.965 87.407 6.325 +GB0 H43 H43 H H 0 128.451 86.968 6.224 +GB0 H51 H51 H H 0 129.121 88.022 8.611 +GB0 H52 H52 H H 0 129.374 86.946 9.733 +GB0 H62 H62 H H 0 127.175 86.152 9.536 +GB0 H61 H61 H H 0 126.912 87.084 8.304 +GB0 H102 H102 H H 0 126.324 89.333 13.017 +GB0 H101 H101 H H 0 126.613 90.135 11.692 +GB0 H112 H112 H H 0 124.110 88.834 11.972 +GB0 H111 H111 H H 0 124.448 90.007 10.994 +GB0 H121 H121 H H 0 124.392 91.554 12.707 +GB0 H141 H141 H H 0 122.816 88.531 13.876 +GB0 H143 H143 H H 0 121.637 89.393 14.461 +GB0 H142 H142 H H 0 122.904 89.073 15.352 +GB0 H151 H151 H H 0 123.404 92.551 14.485 +GB0 H6 H6 H H 0 123.225 91.603 15.732 +GB0 H1 H1 H H 0 121.989 91.930 14.801 +GB0 H71 H71 H H 0 126.790 88.956 9.624 +GB0 H93 H93 H H 0 126.217 87.043 13.114 +GB0 H91 H91 H H 0 127.583 86.652 12.423 +GB0 H92 H92 H H 0 126.216 86.134 11.827 +GB0 HAA2 HAA2 H H 0 135.496 85.795 6.009 +GB0 HAA1 HAA1 H H 0 135.654 84.539 5.136 +GB0 H7 H7 H H 0 131.643 89.232 -3.635 +GB0 H3 H3 H H 0 131.576 87.669 -3.878 +GB0 H4 H4 H H 0 134.026 95.492 -0.328 +GB0 H8 H8 H H 0 134.473 95.257 1.175 +GB0 HBA1 HBA1 H H 0 134.169 84.745 7.265 +GB0 HBA2 HBA2 H H 0 134.265 83.488 6.326 +GB0 H5 H5 H H 0 133.038 88.644 -5.430 +GB0 HBB1 HBB1 H H 0 133.867 87.667 -4.486 +GB0 H9 H9 H H 0 133.924 89.240 -4.250 +GB0 HBC3 HBC3 H H 0 132.631 96.712 1.111 +GB0 HBC2 HBC2 H H 0 132.218 95.376 1.872 +GB0 HBC1 HBC1 H H 0 131.764 95.606 0.364 +GB0 HBD HBD H H 0 135.533 87.972 6.699 +GB0 HED2 HED2 H H 0 132.375 87.950 9.652 +GB0 HED3 HED3 H H 0 133.312 86.790 10.192 +GB0 HED1 HED1 H H 0 132.320 86.511 8.987 +GB0 HHB HHB H H 0 133.234 85.376 0.534 +GB0 HHC2 HHC2 H H 0 132.671 90.811 -2.280 +GB0 HHD1 HHD1 H H 0 134.272 93.729 2.947 +GB0 HMA3 HMA3 H H 0 133.652 83.700 1.936 +GB0 HMA1 HMA1 H H 0 133.862 83.411 3.466 +GB0 HMA2 HMA2 H H 0 135.117 83.640 2.530 +GB0 HMB1 HMB1 H H 0 131.655 85.645 -2.695 +GB0 HMB3 HMB3 H H 0 132.356 84.931 -1.481 +GB0 HMB2 HMB2 H H 0 133.216 85.386 -2.728 +GB0 HMC1 HMC1 H H 0 132.535 94.468 -1.986 +GB0 HMC3 HMC3 H H 0 132.321 93.052 -2.639 +GB0 HMC2 HMC2 H H 0 133.763 93.705 -2.630 +GB0 HMD3 HMD3 H H 0 134.762 93.206 6.702 +GB0 HMD2 HMD2 H H 0 134.401 94.044 5.404 +GB0 HMD1 HMD1 H H 0 135.899 93.591 5.665 loop_ _chem_comp_acedrg.comp_id @@ -272,10 +271,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GB0 NB MG SING n 2.08 0.04 2.08 0.04 -GB0 ND MG SING n 2.08 0.04 2.08 0.04 -GB0 NA MG SING n 2.08 0.04 2.08 0.04 -GB0 NC MG SING n 2.08 0.04 2.08 0.04 +GB0 NB MG SINGLE n 2.08 0.04 2.08 0.04 +GB0 ND MG SINGLE n 2.08 0.04 2.08 0.04 +GB0 NA MG SINGLE n 2.08 0.04 2.08 0.04 +GB0 NC MG SINGLE n 2.08 0.04 2.08 0.04 GB0 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 GB0 C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 GB0 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 @@ -406,231 +405,239 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GB0 C2 C1 O2A 109.743 3.00 -GB0 C2 C1 H12 109.744 1.70 -GB0 C2 C1 H11 109.744 1.70 -GB0 O2A C1 H12 109.337 1.50 -GB0 O2A C1 H11 109.337 1.50 -GB0 H12 C1 H11 108.530 1.50 -GB0 C1 C2 C3 126.687 1.50 -GB0 C1 C2 H2 116.859 3.00 -GB0 C3 C2 H2 116.454 1.50 -GB0 C2 C3 C4 123.136 3.00 -GB0 C2 C3 C5 121.464 3.00 -GB0 C4 C3 C5 115.400 1.50 -GB0 C3 C4 H41 109.593 1.50 -GB0 C3 C4 H42 109.593 1.50 -GB0 C3 C4 H43 109.593 1.50 -GB0 H41 C4 H42 109.310 2.16 -GB0 H41 C4 H43 109.310 2.16 -GB0 H42 C4 H43 109.310 2.16 -GB0 C3 C5 C6 113.569 3.00 -GB0 C3 C5 H51 108.787 1.50 -GB0 C3 C5 H52 108.787 1.50 -GB0 C6 C5 H51 108.900 1.50 -GB0 C6 C5 H52 108.900 1.50 -GB0 H51 C5 H52 107.670 1.50 -GB0 C5 C6 C7 112.257 3.00 -GB0 C5 C6 H62 109.163 1.50 -GB0 C5 C6 H61 109.163 1.50 -GB0 C7 C6 H62 109.189 1.50 -GB0 C7 C6 H61 109.189 1.50 -GB0 H62 C6 H61 107.682 2.95 -GB0 C1B NB C4B 105.249 3.00 -GB0 C1D ND C4D 105.587 1.50 -GB0 C11 C10 C8 113.569 3.00 -GB0 C11 C10 H102 108.900 1.50 -GB0 C11 C10 H101 108.900 1.50 -GB0 C8 C10 H102 108.787 1.50 -GB0 C8 C10 H101 108.787 1.50 -GB0 H102 C10 H101 107.670 1.50 -GB0 C10 C11 C12 112.257 3.00 -GB0 C10 C11 H112 109.163 1.50 -GB0 C10 C11 H111 109.163 1.50 -GB0 C12 C11 H112 109.189 1.50 -GB0 C12 C11 H111 109.189 1.50 -GB0 H112 C11 H111 107.682 2.95 -GB0 C11 C12 C13 128.168 1.83 -GB0 C11 C12 H121 115.670 2.32 -GB0 C13 C12 H121 116.162 1.50 -GB0 C12 C13 C14 122.695 2.79 -GB0 C12 C13 C15 122.691 2.79 -GB0 C14 C13 C15 114.605 1.50 -GB0 C13 C14 H141 109.631 1.50 -GB0 C13 C14 H143 109.631 1.50 -GB0 C13 C14 H142 109.631 1.50 -GB0 H141 C14 H143 109.310 2.16 -GB0 H141 C14 H142 109.310 2.16 -GB0 H143 C14 H142 109.310 2.16 -GB0 C13 C15 H151 109.631 1.50 -GB0 C13 C15 H6 109.631 1.50 -GB0 C13 C15 H1 109.631 1.50 -GB0 H151 C15 H6 109.310 2.16 -GB0 H151 C15 H1 109.310 2.16 -GB0 H6 C15 H1 109.310 2.16 -GB0 C2A C1A CHA 127.088 3.00 -GB0 C2A C1A NA 108.803 1.50 -GB0 CHA C1A NA 124.109 3.00 -GB0 NB C1B C2B 108.743 1.50 -GB0 NB C1B CHB 122.751 3.00 -GB0 C2B C1B CHB 128.506 3.00 -GB0 C2C C1C CHC 128.506 3.00 -GB0 C2C C1C NC 108.743 1.50 -GB0 CHC C1C NC 122.751 3.00 -GB0 ND C1D C2D 109.276 1.50 -GB0 ND C1D CHD 122.485 3.00 -GB0 C2D C1D CHD 128.239 3.00 -GB0 C1A C2A C3A 107.869 3.00 -GB0 C1A C2A CAA 125.388 3.00 -GB0 C3A C2A CAA 126.743 3.00 -GB0 C1B C2B C3B 108.632 3.00 -GB0 C1B C2B CMB 126.624 1.50 -GB0 C3B C2B CMB 124.744 3.00 -GB0 C1C C2C C3C 108.632 3.00 -GB0 C1C C2C CMC 126.624 1.50 -GB0 C3C C2C CMC 124.744 3.00 -GB0 C1D C2D C3D 107.874 3.00 -GB0 C1D C2D CMD 126.185 3.00 -GB0 C3D C2D CMD 125.941 2.54 -GB0 C2A C3A C4A 107.569 3.00 -GB0 C2A C3A CMA 124.626 2.45 -GB0 C4A C3A CMA 127.805 1.50 -GB0 C2B C3B C4B 108.632 3.00 -GB0 C2B C3B CAB 125.891 1.50 -GB0 C4B C3B CAB 125.476 3.00 -GB0 C2C C3C C4C 108.632 3.00 -GB0 C2C C3C CAC 125.891 1.50 -GB0 C4C C3C CAC 125.476 3.00 -GB0 C2D C3D C4D 108.353 3.00 -GB0 C2D C3D CAD 143.145 2.44 -GB0 C4D C3D CAD 108.502 3.00 -GB0 C3A C4A CHB 128.248 3.00 -GB0 C3A C4A NA 109.259 1.50 -GB0 CHB C4A NA 122.493 3.00 -GB0 NB C4B C3B 108.743 1.50 -GB0 NB C4B CHC 122.751 3.00 -GB0 C3B C4B CHC 128.506 3.00 -GB0 C3C C4C CHD 128.506 3.00 -GB0 C3C C4C NC 108.743 1.50 -GB0 CHD C4C NC 122.751 3.00 -GB0 ND C4D C3D 108.910 3.00 -GB0 ND C4D CHA 138.251 3.00 -GB0 C3D C4D CHA 112.839 3.00 -GB0 C6 C7 C8 128.138 1.50 -GB0 C6 C7 H71 115.645 2.32 -GB0 C8 C7 H71 116.218 1.50 -GB0 C10 C8 C7 121.019 1.50 -GB0 C10 C8 C9 115.106 1.50 -GB0 C7 C8 C9 123.875 1.50 -GB0 C8 C9 H93 109.593 1.50 -GB0 C8 C9 H91 109.593 1.50 -GB0 C8 C9 H92 109.593 1.50 -GB0 H93 C9 H91 109.310 2.16 -GB0 H93 C9 H92 109.310 2.16 -GB0 H91 C9 H92 109.310 2.16 -GB0 C2A CAA CBA 114.394 2.00 -GB0 C2A CAA HAA2 109.035 1.50 -GB0 C2A CAA HAA1 109.035 1.50 -GB0 CBA CAA HAA2 108.631 1.50 -GB0 CBA CAA HAA1 108.631 1.50 -GB0 HAA2 CAA HAA1 107.419 2.31 -GB0 C3B CAB CBB 112.705 1.50 -GB0 C3B CAB H7 109.068 1.50 -GB0 C3B CAB H3 109.068 1.50 -GB0 CBB CAB H7 108.996 1.50 -GB0 CBB CAB H3 108.996 1.50 -GB0 H7 CAB H3 107.849 1.50 -GB0 C3C CAC CBC 112.705 1.50 -GB0 C3C CAC H4 109.068 1.50 -GB0 C3C CAC H8 109.068 1.50 -GB0 CBC CAC H4 108.996 1.50 -GB0 CBC CAC H8 108.996 1.50 -GB0 H4 CAC H8 107.849 1.50 -GB0 C3D CAD CBD 106.575 1.50 -GB0 C3D CAD OBD 130.496 1.50 -GB0 CBD CAD OBD 122.928 1.50 -GB0 CAA CBA CGA 113.785 2.65 -GB0 CAA CBA HBA1 108.790 1.50 -GB0 CAA CBA HBA2 108.790 1.50 -GB0 CGA CBA HBA1 109.053 1.50 -GB0 CGA CBA HBA2 109.053 1.50 -GB0 HBA1 CBA HBA2 107.505 1.50 -GB0 CAB CBB H5 109.532 1.50 -GB0 CAB CBB HBB1 109.532 1.50 -GB0 CAB CBB H9 109.532 1.50 -GB0 H5 CBB HBB1 109.323 2.47 -GB0 H5 CBB H9 109.323 2.47 -GB0 HBB1 CBB H9 109.323 2.47 -GB0 CAC CBC HBC3 109.532 1.50 -GB0 CAC CBC HBC2 109.532 1.50 -GB0 CAC CBC HBC1 109.532 1.50 -GB0 HBC3 CBC HBC2 109.323 2.47 -GB0 HBC3 CBC HBC1 109.323 2.47 -GB0 HBC2 CBC HBC1 109.323 2.47 -GB0 CAD CBD CGD 108.936 3.00 -GB0 CAD CBD CHA 104.366 1.50 -GB0 CAD CBD HBD 112.478 3.00 -GB0 CGD CBD CHA 112.645 1.50 -GB0 CGD CBD HBD 108.862 1.97 -GB0 CHA CBD HBD 109.295 1.50 -GB0 O2D CED HED2 109.385 1.50 -GB0 O2D CED HED3 109.385 1.50 -GB0 O2D CED HED1 109.385 1.50 -GB0 HED2 CED HED3 109.526 2.98 -GB0 HED2 CED HED1 109.526 2.98 -GB0 HED3 CED HED1 109.526 2.98 -GB0 CBA CGA O1A 125.323 1.50 -GB0 CBA CGA O2A 111.612 3.00 -GB0 O1A CGA O2A 123.065 1.56 -GB0 CBD CGD O1D 124.240 1.50 -GB0 CBD CGD O2D 111.943 1.50 -GB0 O1D CGD O2D 123.817 1.75 -GB0 C1A CHA C4D 127.812 3.00 -GB0 C1A CHA CBD 123.255 3.00 -GB0 C4D CHA CBD 108.933 1.50 -GB0 C1B CHB C4A 124.237 3.00 -GB0 C1B CHB HHB 117.882 3.00 -GB0 C4A CHB HHB 117.882 3.00 -GB0 C1C CHC C4B 124.237 3.00 -GB0 C1C CHC HHC2 117.882 3.00 -GB0 C4B CHC HHC2 117.882 3.00 -GB0 C1D CHD C4C 124.237 3.00 -GB0 C1D CHD HHD1 117.882 3.00 -GB0 C4C CHD HHD1 117.882 3.00 -GB0 C3A CMA HMA3 109.572 1.50 -GB0 C3A CMA HMA1 109.572 1.50 -GB0 C3A CMA HMA2 109.572 1.50 -GB0 HMA3 CMA HMA1 109.322 1.87 -GB0 HMA3 CMA HMA2 109.322 1.87 -GB0 HMA1 CMA HMA2 109.322 1.87 -GB0 C2B CMB HMB1 109.572 1.50 -GB0 C2B CMB HMB3 109.572 1.50 -GB0 C2B CMB HMB2 109.572 1.50 -GB0 HMB1 CMB HMB3 109.322 1.87 -GB0 HMB1 CMB HMB2 109.322 1.87 -GB0 HMB3 CMB HMB2 109.322 1.87 -GB0 C2C CMC HMC1 109.572 1.50 -GB0 C2C CMC HMC3 109.572 1.50 -GB0 C2C CMC HMC2 109.572 1.50 -GB0 HMC1 CMC HMC3 109.322 1.87 -GB0 HMC1 CMC HMC2 109.322 1.87 -GB0 HMC3 CMC HMC2 109.322 1.87 -GB0 C2D CMD HMD3 109.553 1.50 -GB0 C2D CMD HMD2 109.553 1.50 -GB0 C2D CMD HMD1 109.553 1.50 -GB0 HMD3 CMD HMD2 109.464 1.50 -GB0 HMD3 CMD HMD1 109.464 1.50 -GB0 HMD2 CMD HMD1 109.464 1.50 -GB0 C1A NA C4A 106.500 1.50 -GB0 C1C NC C4C 105.249 3.00 -GB0 C1 O2A CGA 116.186 3.00 -GB0 CED O2D CGD 116.110 1.50 -GB0 NB MG NA 90.0 5.0 -GB0 NB MG ND 180.0 5.0 -GB0 NB MG NC 90.0 5.0 -GB0 NA MG ND 90.0 5.0 -GB0 NA MG NC 180.0 5.0 -GB0 ND MG NC 90.0 5.0 +GB0 MG NB C1B 127.3755 5.0 +GB0 MG NB C4B 127.3755 5.0 +GB0 MG ND C1D 127.2065 5.0 +GB0 MG ND C4D 127.2065 5.0 +GB0 MG NA C1A 126.7500 5.0 +GB0 MG NA C4A 126.7500 5.0 +GB0 MG NC C1C 127.3755 5.0 +GB0 MG NC C4C 127.3755 5.0 +GB0 C2 C1 O2A 109.743 3.00 +GB0 C2 C1 H12 109.744 1.70 +GB0 C2 C1 H11 109.744 1.70 +GB0 O2A C1 H12 109.337 1.50 +GB0 O2A C1 H11 109.337 1.50 +GB0 H12 C1 H11 108.530 1.50 +GB0 C1 C2 C3 126.687 1.50 +GB0 C1 C2 H2 116.859 3.00 +GB0 C3 C2 H2 116.454 1.50 +GB0 C2 C3 C4 123.136 3.00 +GB0 C2 C3 C5 121.464 3.00 +GB0 C4 C3 C5 115.400 1.50 +GB0 C3 C4 H41 109.593 1.50 +GB0 C3 C4 H42 109.593 1.50 +GB0 C3 C4 H43 109.593 1.50 +GB0 H41 C4 H42 109.310 2.16 +GB0 H41 C4 H43 109.310 2.16 +GB0 H42 C4 H43 109.310 2.16 +GB0 C3 C5 C6 113.569 3.00 +GB0 C3 C5 H51 108.787 1.50 +GB0 C3 C5 H52 108.787 1.50 +GB0 C6 C5 H51 108.900 1.50 +GB0 C6 C5 H52 108.900 1.50 +GB0 H51 C5 H52 107.670 1.50 +GB0 C5 C6 C7 112.257 3.00 +GB0 C5 C6 H62 109.163 1.50 +GB0 C5 C6 H61 109.163 1.50 +GB0 C7 C6 H62 109.189 1.50 +GB0 C7 C6 H61 109.189 1.50 +GB0 H62 C6 H61 107.682 2.95 +GB0 C1B NB C4B 105.249 3.00 +GB0 C1D ND C4D 105.587 1.50 +GB0 C11 C10 C8 113.569 3.00 +GB0 C11 C10 H102 108.900 1.50 +GB0 C11 C10 H101 108.900 1.50 +GB0 C8 C10 H102 108.787 1.50 +GB0 C8 C10 H101 108.787 1.50 +GB0 H102 C10 H101 107.670 1.50 +GB0 C10 C11 C12 112.257 3.00 +GB0 C10 C11 H112 109.163 1.50 +GB0 C10 C11 H111 109.163 1.50 +GB0 C12 C11 H112 109.189 1.50 +GB0 C12 C11 H111 109.189 1.50 +GB0 H112 C11 H111 107.682 2.95 +GB0 C11 C12 C13 128.168 1.83 +GB0 C11 C12 H121 115.670 2.32 +GB0 C13 C12 H121 116.162 1.50 +GB0 C12 C13 C14 122.695 2.79 +GB0 C12 C13 C15 122.691 2.79 +GB0 C14 C13 C15 114.605 1.50 +GB0 C13 C14 H141 109.631 1.50 +GB0 C13 C14 H143 109.631 1.50 +GB0 C13 C14 H142 109.631 1.50 +GB0 H141 C14 H143 109.310 2.16 +GB0 H141 C14 H142 109.310 2.16 +GB0 H143 C14 H142 109.310 2.16 +GB0 C13 C15 H151 109.631 1.50 +GB0 C13 C15 H6 109.631 1.50 +GB0 C13 C15 H1 109.631 1.50 +GB0 H151 C15 H6 109.310 2.16 +GB0 H151 C15 H1 109.310 2.16 +GB0 H6 C15 H1 109.310 2.16 +GB0 C2A C1A CHA 127.088 3.00 +GB0 C2A C1A NA 108.803 1.50 +GB0 CHA C1A NA 124.109 3.00 +GB0 NB C1B C2B 108.743 1.50 +GB0 NB C1B CHB 122.751 3.00 +GB0 C2B C1B CHB 128.506 3.00 +GB0 C2C C1C CHC 128.506 3.00 +GB0 C2C C1C NC 108.743 1.50 +GB0 CHC C1C NC 122.751 3.00 +GB0 ND C1D C2D 109.276 1.50 +GB0 ND C1D CHD 122.485 3.00 +GB0 C2D C1D CHD 128.239 3.00 +GB0 C1A C2A C3A 107.869 3.00 +GB0 C1A C2A CAA 125.388 3.00 +GB0 C3A C2A CAA 126.743 3.00 +GB0 C1B C2B C3B 108.632 3.00 +GB0 C1B C2B CMB 126.624 1.50 +GB0 C3B C2B CMB 124.744 3.00 +GB0 C1C C2C C3C 108.632 3.00 +GB0 C1C C2C CMC 126.624 1.50 +GB0 C3C C2C CMC 124.744 3.00 +GB0 C1D C2D C3D 107.874 3.00 +GB0 C1D C2D CMD 126.185 3.00 +GB0 C3D C2D CMD 125.941 2.54 +GB0 C2A C3A C4A 107.569 3.00 +GB0 C2A C3A CMA 124.626 2.45 +GB0 C4A C3A CMA 127.805 1.50 +GB0 C2B C3B C4B 108.632 3.00 +GB0 C2B C3B CAB 125.891 1.50 +GB0 C4B C3B CAB 125.476 3.00 +GB0 C2C C3C C4C 108.632 3.00 +GB0 C2C C3C CAC 125.891 1.50 +GB0 C4C C3C CAC 125.476 3.00 +GB0 C2D C3D C4D 108.353 3.00 +GB0 C2D C3D CAD 143.145 2.44 +GB0 C4D C3D CAD 108.502 3.00 +GB0 C3A C4A CHB 128.248 3.00 +GB0 C3A C4A NA 109.259 1.50 +GB0 CHB C4A NA 122.493 3.00 +GB0 NB C4B C3B 108.743 1.50 +GB0 NB C4B CHC 122.751 3.00 +GB0 C3B C4B CHC 128.506 3.00 +GB0 C3C C4C CHD 128.506 3.00 +GB0 C3C C4C NC 108.743 1.50 +GB0 CHD C4C NC 122.751 3.00 +GB0 ND C4D C3D 108.910 3.00 +GB0 ND C4D CHA 138.251 3.00 +GB0 C3D C4D CHA 112.839 3.00 +GB0 C6 C7 C8 128.138 1.50 +GB0 C6 C7 H71 115.645 2.32 +GB0 C8 C7 H71 116.218 1.50 +GB0 C10 C8 C7 121.019 1.50 +GB0 C10 C8 C9 115.106 1.50 +GB0 C7 C8 C9 123.875 1.50 +GB0 C8 C9 H93 109.593 1.50 +GB0 C8 C9 H91 109.593 1.50 +GB0 C8 C9 H92 109.593 1.50 +GB0 H93 C9 H91 109.310 2.16 +GB0 H93 C9 H92 109.310 2.16 +GB0 H91 C9 H92 109.310 2.16 +GB0 C2A CAA CBA 114.394 2.00 +GB0 C2A CAA HAA2 109.035 1.50 +GB0 C2A CAA HAA1 109.035 1.50 +GB0 CBA CAA HAA2 108.631 1.50 +GB0 CBA CAA HAA1 108.631 1.50 +GB0 HAA2 CAA HAA1 107.419 2.31 +GB0 C3B CAB CBB 112.705 1.50 +GB0 C3B CAB H7 109.068 1.50 +GB0 C3B CAB H3 109.068 1.50 +GB0 CBB CAB H7 108.996 1.50 +GB0 CBB CAB H3 108.996 1.50 +GB0 H7 CAB H3 107.849 1.50 +GB0 C3C CAC CBC 112.705 1.50 +GB0 C3C CAC H4 109.068 1.50 +GB0 C3C CAC H8 109.068 1.50 +GB0 CBC CAC H4 108.996 1.50 +GB0 CBC CAC H8 108.996 1.50 +GB0 H4 CAC H8 107.849 1.50 +GB0 C3D CAD CBD 106.575 1.50 +GB0 C3D CAD OBD 130.496 1.50 +GB0 CBD CAD OBD 122.928 1.50 +GB0 CAA CBA CGA 113.785 2.65 +GB0 CAA CBA HBA1 108.790 1.50 +GB0 CAA CBA HBA2 108.790 1.50 +GB0 CGA CBA HBA1 109.053 1.50 +GB0 CGA CBA HBA2 109.053 1.50 +GB0 HBA1 CBA HBA2 107.505 1.50 +GB0 CAB CBB H5 109.532 1.50 +GB0 CAB CBB HBB1 109.532 1.50 +GB0 CAB CBB H9 109.532 1.50 +GB0 H5 CBB HBB1 109.323 2.47 +GB0 H5 CBB H9 109.323 2.47 +GB0 HBB1 CBB H9 109.323 2.47 +GB0 CAC CBC HBC3 109.532 1.50 +GB0 CAC CBC HBC2 109.532 1.50 +GB0 CAC CBC HBC1 109.532 1.50 +GB0 HBC3 CBC HBC2 109.323 2.47 +GB0 HBC3 CBC HBC1 109.323 2.47 +GB0 HBC2 CBC HBC1 109.323 2.47 +GB0 CAD CBD CGD 108.936 3.00 +GB0 CAD CBD CHA 104.366 1.50 +GB0 CAD CBD HBD 112.478 3.00 +GB0 CGD CBD CHA 112.645 1.50 +GB0 CGD CBD HBD 108.862 1.97 +GB0 CHA CBD HBD 109.295 1.50 +GB0 O2D CED HED2 109.385 1.50 +GB0 O2D CED HED3 109.385 1.50 +GB0 O2D CED HED1 109.385 1.50 +GB0 HED2 CED HED3 109.526 2.98 +GB0 HED2 CED HED1 109.526 2.98 +GB0 HED3 CED HED1 109.526 2.98 +GB0 CBA CGA O1A 125.323 1.50 +GB0 CBA CGA O2A 111.612 3.00 +GB0 O1A CGA O2A 123.065 1.56 +GB0 CBD CGD O1D 124.240 1.50 +GB0 CBD CGD O2D 111.943 1.50 +GB0 O1D CGD O2D 123.817 1.75 +GB0 C1A CHA C4D 127.812 3.00 +GB0 C1A CHA CBD 123.255 3.00 +GB0 C4D CHA CBD 108.933 1.50 +GB0 C1B CHB C4A 124.237 3.00 +GB0 C1B CHB HHB 117.882 3.00 +GB0 C4A CHB HHB 117.882 3.00 +GB0 C1C CHC C4B 124.237 3.00 +GB0 C1C CHC HHC2 117.882 3.00 +GB0 C4B CHC HHC2 117.882 3.00 +GB0 C1D CHD C4C 124.237 3.00 +GB0 C1D CHD HHD1 117.882 3.00 +GB0 C4C CHD HHD1 117.882 3.00 +GB0 C3A CMA HMA3 109.572 1.50 +GB0 C3A CMA HMA1 109.572 1.50 +GB0 C3A CMA HMA2 109.572 1.50 +GB0 HMA3 CMA HMA1 109.322 1.87 +GB0 HMA3 CMA HMA2 109.322 1.87 +GB0 HMA1 CMA HMA2 109.322 1.87 +GB0 C2B CMB HMB1 109.572 1.50 +GB0 C2B CMB HMB3 109.572 1.50 +GB0 C2B CMB HMB2 109.572 1.50 +GB0 HMB1 CMB HMB3 109.322 1.87 +GB0 HMB1 CMB HMB2 109.322 1.87 +GB0 HMB3 CMB HMB2 109.322 1.87 +GB0 C2C CMC HMC1 109.572 1.50 +GB0 C2C CMC HMC3 109.572 1.50 +GB0 C2C CMC HMC2 109.572 1.50 +GB0 HMC1 CMC HMC3 109.322 1.87 +GB0 HMC1 CMC HMC2 109.322 1.87 +GB0 HMC3 CMC HMC2 109.322 1.87 +GB0 C2D CMD HMD3 109.553 1.50 +GB0 C2D CMD HMD2 109.553 1.50 +GB0 C2D CMD HMD1 109.553 1.50 +GB0 HMD3 CMD HMD2 109.464 1.50 +GB0 HMD3 CMD HMD1 109.464 1.50 +GB0 HMD2 CMD HMD1 109.464 1.50 +GB0 C1A NA C4A 106.500 1.50 +GB0 C1C NC C4C 105.249 3.00 +GB0 C1 O2A CGA 116.186 3.00 +GB0 CED O2D CGD 116.110 1.50 +GB0 NB MG NA 90.0 5.0 +GB0 NB MG ND 180.0 5.0 +GB0 NB MG NC 90.0 5.0 +GB0 NA MG ND 90.0 5.0 +GB0 NA MG NC 180.0 5.0 +GB0 ND MG NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -642,91 +649,67 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GB0 sp2_sp3_14 C3 C2 C1 O2A 120.000 20.0 6 -GB0 sp3_sp3_1 C2 C1 O2A CGA 180.000 20.0 3 -GB0 sp2_sp2_69 C11 C12 C13 C14 180.000 5.0 2 -GB0 sp2_sp2_72 H121 C12 C13 C15 180.000 5.0 2 -GB0 sp2_sp3_49 C12 C13 C14 H141 0.000 20.0 6 -GB0 sp2_sp3_55 C12 C13 C15 H151 0.000 20.0 6 -GB0 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -GB0 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -GB0 sp2_sp2_73 C2A C1A CHA CBD 180.000 5.0 2 -GB0 sp2_sp2_76 NA C1A CHA C4D 180.000 5.0 2 -GB0 const_77 C2A C1A NA C4A 0.000 0.0 1 -GB0 const_17 NB C1B C2B C3B 0.000 0.0 1 -GB0 const_20 CHB C1B C2B CMB 0.000 0.0 1 -GB0 sp2_sp2_79 C2B C1B CHB C4A 180.000 5.0 2 -GB0 sp2_sp2_82 NB C1B CHB HHB 180.000 5.0 2 -GB0 const_29 NC C1C C2C C3C 0.000 0.0 1 -GB0 const_32 CHC C1C C2C CMC 0.000 0.0 1 -GB0 sp2_sp2_83 C2C C1C CHC C4B 180.000 5.0 2 -GB0 sp2_sp2_86 NC C1C CHC HHC2 180.000 5.0 2 -GB0 const_87 C2C C1C NC C4C 0.000 0.0 1 -GB0 const_45 ND C1D C2D C3D 0.000 0.0 1 -GB0 const_48 CHD C1D C2D CMD 0.000 0.0 1 -GB0 sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 -GB0 sp2_sp2_92 ND C1D CHD HHD1 180.000 5.0 2 -GB0 const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -GB0 const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -GB0 sp2_sp3_62 C1A C2A CAA CBA -90.000 20.0 6 -GB0 const_21 C1B C2B C3B C4B 0.000 0.0 1 -GB0 const_24 CMB C2B C3B CAB 0.000 0.0 1 -GB0 sp2_sp3_67 C1B C2B CMB HMB1 150.000 20.0 6 -GB0 sp2_sp2_61 C1 C2 C3 C5 180.000 5.0 2 -GB0 sp2_sp2_64 H2 C2 C3 C4 180.000 5.0 2 -GB0 const_33 C1C C2C C3C C4C 0.000 0.0 1 -GB0 const_36 CMC C2C C3C CAC 0.000 0.0 1 -GB0 sp2_sp3_73 C1C C2C CMC HMC1 150.000 20.0 6 -GB0 const_49 C1D C2D C3D C4D 0.000 0.0 1 -GB0 const_52 CMD C2D C3D CAD 0.000 0.0 1 -GB0 sp2_sp3_79 C1D C2D CMD HMD3 150.000 20.0 6 -GB0 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -GB0 const_12 CMA C3A C4A CHB 0.000 0.0 1 -GB0 sp2_sp3_85 C2A C3A CMA HMA3 150.000 20.0 6 -GB0 const_25 C2B C3B C4B NB 0.000 0.0 1 -GB0 const_28 CAB C3B C4B CHC 0.000 0.0 1 -GB0 sp2_sp3_92 C2B C3B CAB CBB -90.000 20.0 6 -GB0 const_37 C2C C3C C4C NC 0.000 0.0 1 -GB0 const_40 CAC C3C C4C CHD 0.000 0.0 1 -GB0 sp2_sp3_98 C2C C3C CAC CBC -90.000 20.0 6 -GB0 const_53 C2D C3D C4D ND 0.000 0.0 1 -GB0 const_56 CAD C3D C4D CHA 0.000 0.0 1 -GB0 sp2_sp2_93 C4D C3D CAD CBD 0.000 5.0 1 -GB0 sp2_sp2_96 C2D C3D CAD OBD 0.000 5.0 1 -GB0 sp2_sp2_97 C3A C4A CHB C1B 180.000 5.0 2 -GB0 sp2_sp2_100 NA C4A CHB HHB 180.000 5.0 2 -GB0 const_13 C3A C4A NA C1A 0.000 0.0 1 -GB0 sp2_sp2_101 C3B C4B CHC C1C 180.000 5.0 2 -GB0 sp2_sp2_104 NB C4B CHC HHC2 180.000 5.0 2 -GB0 sp2_sp2_105 C3C C4C CHD C1D 180.000 5.0 2 -GB0 sp2_sp2_108 NC C4C CHD HHD1 180.000 5.0 2 -GB0 const_41 C3C C4C NC C1C 0.000 0.0 1 -GB0 sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 -GB0 sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 -GB0 sp2_sp3_19 C2 C3 C4 H41 0.000 20.0 6 -GB0 sp2_sp3_26 C2 C3 C5 C6 120.000 20.0 6 -GB0 sp2_sp2_109 C6 C7 C8 C10 180.000 5.0 2 -GB0 sp2_sp2_112 H71 C7 C8 C9 180.000 5.0 2 -GB0 sp2_sp3_103 C10 C8 C9 H93 0.000 20.0 6 -GB0 sp3_sp3_22 C2A CAA CBA CGA 180.000 10.0 3 -GB0 sp3_sp3_31 C3B CAB CBB H5 180.000 10.0 3 -GB0 sp3_sp3_40 C3C CAC CBC HBC3 180.000 10.0 3 -GB0 sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 -GB0 sp2_sp3_110 O1A CGA CBA CAA 120.000 20.0 6 -GB0 sp2_sp3_115 O1D CGD CBD CAD 0.000 20.0 6 -GB0 sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 -GB0 sp3_sp3_50 HED2 CED O2D CGD -60.000 20.0 3 -GB0 sp2_sp2_113 CBA CGA O2A C1 180.000 5.0 2 -GB0 sp2_sp2_115 CBD CGD O2D CED 180.000 5.0 2 -GB0 sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 -GB0 sp2_sp3_32 C8 C7 C6 C5 120.000 20.0 6 -GB0 const_15 C2B C1B NB C4B 0.000 0.0 1 -GB0 const_65 C3B C4B NB C1B 0.000 0.0 1 -GB0 const_43 C2D C1D ND C4D 0.000 0.0 1 -GB0 const_67 C3D C4D ND C1D 0.000 0.0 1 -GB0 sp2_sp3_38 C7 C8 C10 C11 120.000 20.0 6 -GB0 sp3_sp3_13 C8 C10 C11 C12 180.000 10.0 3 -GB0 sp2_sp3_44 C13 C12 C11 C10 120.000 20.0 6 +GB0 sp2_sp3_1 C3 C2 C1 O2A 120.000 20.0 6 +GB0 sp2_sp3_2 C2 C1 O2A CGA 180.000 20.0 3 +GB0 sp2_sp2_1 C11 C12 C13 C14 180.000 5.0 2 +GB0 sp2_sp3_3 C12 C13 C14 H141 0.000 20.0 6 +GB0 sp2_sp3_4 C12 C13 C15 H151 0.000 20.0 6 +GB0 const_0 CHA C1A C2A CAA 0.000 0.0 1 +GB0 sp2_sp2_2 C2A C1A CHA C4D 0.000 5.0 2 +GB0 const_1 C2A C1A NA C4A 0.000 0.0 1 +GB0 const_2 CHB C1B C2B CMB 0.000 0.0 1 +GB0 sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +GB0 const_3 CHC C1C C2C CMC 0.000 0.0 1 +GB0 sp2_sp2_4 C2C C1C CHC C4B 180.000 5.0 2 +GB0 const_4 CHC C1C NC C4C 180.000 0.0 1 +GB0 const_5 CHD C1D C2D CMD 0.000 0.0 1 +GB0 sp2_sp2_5 ND C1D CHD C4C 0.000 5.0 2 +GB0 const_6 CAA C2A C3A CMA 0.000 0.0 1 +GB0 sp2_sp3_5 C1A C2A CAA CBA -90.000 20.0 6 +GB0 const_7 CMB C2B C3B CAB 0.000 0.0 1 +GB0 sp2_sp3_6 C1B C2B CMB HMB1 150.000 20.0 6 +GB0 sp2_sp2_6 C1 C2 C3 C4 0.000 5.0 2 +GB0 const_8 CMC C2C C3C CAC 0.000 0.0 1 +GB0 sp2_sp3_7 C1C C2C CMC HMC1 150.000 20.0 6 +GB0 const_9 CMD C2D C3D C4D 180.000 0.0 1 +GB0 sp2_sp3_8 C1D C2D CMD HMD3 150.000 20.0 6 +GB0 const_10 CMA C3A C4A CHB 0.000 0.0 1 +GB0 sp2_sp3_9 C2A C3A CMA HMA3 150.000 20.0 6 +GB0 const_11 CAB C3B C4B CHC 0.000 0.0 1 +GB0 sp2_sp3_10 C2B C3B CAB CBB -90.000 20.0 6 +GB0 const_12 CAC C3C C4C CHD 0.000 0.0 1 +GB0 sp2_sp3_11 C2C C3C CAC CBC -90.000 20.0 6 +GB0 const_13 C2D C3D C4D ND 0.000 0.0 1 +GB0 sp2_sp2_7 C2D C3D CAD OBD 0.000 5.0 1 +GB0 sp2_sp2_8 C3A C4A CHB C1B 180.000 5.0 2 +GB0 const_14 CHB C4A NA C1A 180.000 0.0 1 +GB0 sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +GB0 sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +GB0 const_15 CHD C4C NC C1C 180.000 0.0 1 +GB0 sp2_sp2_11 ND C4D CHA C1A 0.000 5.0 1 +GB0 sp2_sp3_12 C2 C3 C4 H41 0.000 20.0 6 +GB0 sp2_sp3_13 C2 C3 C5 C6 120.000 20.0 6 +GB0 sp2_sp2_12 C6 C7 C8 C10 180.000 5.0 2 +GB0 sp2_sp3_14 C10 C8 C9 H93 0.000 20.0 6 +GB0 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +GB0 sp3_sp3_2 C3B CAB CBB H5 180.000 10.0 3 +GB0 sp3_sp3_3 C3C CAC CBC HBC3 180.000 10.0 3 +GB0 sp2_sp3_15 OBD CAD CBD CGD -60.000 20.0 6 +GB0 sp2_sp3_16 O1A CGA CBA CAA 120.000 20.0 6 +GB0 sp2_sp3_17 O1D CGD CBD CAD 0.000 20.0 6 +GB0 sp2_sp3_18 C1A CHA CBD CGD -60.000 20.0 6 +GB0 sp2_sp3_19 HED2 CED O2D CGD -60.000 20.0 3 +GB0 sp2_sp2_13 CBA CGA O2A C1 180.000 5.0 2 +GB0 sp2_sp2_14 O1D CGD O2D CED 0.000 5.0 2 +GB0 sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 +GB0 sp2_sp3_20 C8 C7 C6 C5 120.000 20.0 6 +GB0 const_16 CHB C1B NB C4B 180.000 0.0 1 +GB0 const_17 CHC C4B NB C1B 180.000 0.0 1 +GB0 const_18 CHD C1D ND C4D 180.000 0.0 1 +GB0 const_19 C3D C4D ND C1D 0.000 0.0 1 +GB0 sp2_sp3_21 C7 C8 C10 C11 120.000 20.0 6 +GB0 sp3_sp3_5 C8 C10 C11 C12 180.000 10.0 3 +GB0 sp2_sp3_22 C13 C12 C11 C10 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -743,6 +726,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +GB0 plan-18 MG 0.060 +GB0 plan-18 NB 0.060 +GB0 plan-18 C1B 0.060 +GB0 plan-18 C4B 0.060 +GB0 plan-19 MG 0.060 +GB0 plan-19 ND 0.060 +GB0 plan-19 C1D 0.060 +GB0 plan-19 C4D 0.060 +GB0 plan-20 MG 0.060 +GB0 plan-20 NA 0.060 +GB0 plan-20 C1A 0.060 +GB0 plan-20 C4A 0.060 +GB0 plan-21 MG 0.060 +GB0 plan-21 NC 0.060 +GB0 plan-21 C1C 0.060 +GB0 plan-21 C4C 0.060 GB0 plan-1 C1A 0.020 GB0 plan-1 C2A 0.020 GB0 plan-1 C3A 0.020 @@ -868,14 +867,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GB0 acedrg 290 "dictionary generator" -GB0 acedrg_database 12 "data source" -GB0 rdkit 2019.09.1 "Chemoinformatics tool" -GB0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GB0 servalcat 0.4.62 'optimization tool' +GB0 acedrg 311 'dictionary generator' +GB0 'acedrg_database' 12 'data source' +GB0 rdkit 2019.09.1 'Chemoinformatics tool' +GB0 servalcat 0.4.93 'optimization tool' +GB0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GBF.cif b/g/GBF.cif index 66bea77ba2..97ce3e447d 100644 --- a/g/GBF.cif +++ b/g/GBF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GBF GBF "Bacteriochlorophyll g" NON-POLYMER 117 59 . data_comp_GBF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,124 +20,124 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GBF MG MG MG MG 2.00 158.762 87.575 7.780 -GBF CHA CHA C CR5 0 160.900 89.928 6.430 -GBF CHB CHB C C1 0 156.193 88.869 5.961 -GBF CHC CHC C C1 0 156.688 85.512 9.424 -GBF CHD CHD C C1 0 161.492 85.836 9.134 -GBF NA NA N NRD5 -1 158.554 89.250 6.358 -GBF C1A C1A C CR5 0 159.562 90.053 5.844 -GBF C2A C2A C CR5 0 159.015 90.837 4.795 -GBF C3A C3A C CR5 0 157.657 90.474 4.716 -GBF C4A C4A C CR5 0 157.414 89.521 5.679 -GBF CMA CMA C CH3 0 156.674 91.065 3.737 -GBF CAA CAA C CH2 0 159.702 91.857 3.924 -GBF CBA CBA C CH2 0 160.238 91.328 2.594 -GBF CGA CGA C C 0 161.703 90.981 2.576 -GBF O1A O1A O O 0 162.602 91.734 2.872 -GBF O2A O2A O O 0 161.913 89.728 2.129 -GBF NB NB N NRD5 0 156.740 87.270 7.727 -GBF C1B C1B C CR5 0 155.864 87.815 6.844 -GBF C2B C2B C CR5 0 154.660 87.156 6.952 -GBF C3B C3B C CR5 0 154.795 86.214 7.938 -GBF C4B C4B C CR5 0 156.088 86.305 8.422 -GBF CMB CMB C CH3 0 153.408 87.421 6.155 -GBF CAB CAB C CH2 0 153.735 85.248 8.406 -GBF CBB CBB C CH3 0 153.799 83.912 7.680 -GBF NC NC N NRD5 -1 159.060 85.883 9.082 -GBF C1C C1C C CR5 0 158.043 85.239 9.702 -GBF C2C C2C C CR5 0 158.572 84.310 10.571 -GBF C3C C3C C CR5 0 159.937 84.404 10.492 -GBF C4C C4C C CR5 0 160.228 85.369 9.550 -GBF CMC CMC C CH3 0 157.805 83.373 11.469 -GBF CAC CAC C CH2 0 160.946 83.592 11.263 -GBF CBC CBC C CH3 0 161.358 82.321 10.532 -GBF ND ND N NRD5 0 160.754 87.723 7.779 -GBF C1D C1D C CR5 0 161.762 87.015 8.431 -GBF C2D C2D C CR5 0 162.982 87.707 8.301 -GBF C3D C3D C CR55 0 162.683 88.842 7.523 -GBF C4D C4D C CR55 0 161.315 88.788 7.235 -GBF CMD CMD C CH3 0 164.332 87.355 8.835 -GBF CAD CAD C CR5 0 163.253 90.044 6.908 -GBF OBD OBD O O 0 164.416 90.404 6.798 -GBF CBD CBD C CH1 0 162.074 90.865 6.374 -GBF CGD CGD C C 0 161.879 92.111 7.235 -GBF O1D O1D O O 0 161.622 92.079 8.408 -GBF O2D O2D O O 0 161.994 93.243 6.523 -GBF CED CED C CH3 0 163.160 94.074 6.768 -GBF C1 C1 C CH2 0 162.390 88.675 3.004 -GBF C2 C2 C C1 0 162.552 87.459 2.155 -GBF C3 C3 C C 0 161.617 86.602 1.723 -GBF C4 C4 C CH3 0 161.757 85.942 0.369 -GBF C5 C5 C CH2 0 160.439 86.111 2.549 -GBF C6 C6 C CH2 0 160.775 84.865 3.395 -GBF C7 C7 C C1 0 159.908 84.626 4.608 -GBF C8 C8 C C 0 160.088 83.791 5.647 -GBF C9 C9 C CH3 0 161.413 83.188 6.066 -GBF C10 C10 C CH2 0 158.897 83.325 6.465 -GBF C11 C11 C CH2 0 158.110 82.167 5.828 -GBF C12 C12 C C1 0 157.049 81.633 6.755 -GBF C13 C13 C C 0 157.108 80.699 7.709 -GBF C14 C14 C CH3 0 158.073 79.523 7.747 -GBF C15 C15 C CH3 0 156.114 80.702 8.860 -GBF HHB HHB H H 0 155.464 89.183 5.448 -GBF HHC HHC H H 0 156.076 85.023 9.953 -GBF HHD HHD H H 0 162.249 85.355 9.436 -GBF HMA3 HMA3 H H 0 155.928 90.459 3.606 -GBF HMA1 HMA1 H H 0 157.104 91.212 2.880 -GBF HMA2 HMA2 H H 0 156.342 91.911 4.080 -GBF HAA2 HAA2 H H 0 160.442 92.262 4.422 -GBF HAA1 HAA1 H H 0 159.082 92.595 3.735 -GBF HBA1 HBA1 H H 0 160.071 92.008 1.902 -GBF HBA2 HBA2 H H 0 159.718 90.529 2.344 -GBF HMB3 HMB3 H H 0 152.917 86.595 6.019 -GBF HMB2 HMB2 H H 0 153.637 87.789 5.287 -GBF HMB1 HMB1 H H 0 152.846 88.053 6.633 -GBF HAB HAB H H 0 152.843 85.642 8.272 -GBF H1 H1 H H 0 153.841 85.090 9.372 -GBF HBB3 HBB3 H H 0 153.101 83.321 8.018 -GBF HBB2 HBB2 H H 0 154.671 83.501 7.830 -GBF H3 H3 H H 0 153.668 84.053 6.724 -GBF HMC2 HMC2 H H 0 158.275 82.527 11.547 -GBF HMC3 HMC3 H H 0 156.924 83.204 11.101 -GBF HMC1 HMC1 H H 0 157.713 83.770 12.351 -GBF HAC1 HAC1 H H 0 160.577 83.350 12.143 -GBF H4 H4 H H 0 161.749 84.139 11.424 -GBF HBC3 HBC3 H H 0 162.011 81.833 11.067 -GBF HBC2 HBC2 H H 0 161.753 82.553 9.671 -GBF HBC1 HBC1 H H 0 160.574 81.759 10.387 -GBF HMD1 HMD1 H H 0 165.018 87.752 8.273 -GBF HMD2 HMD2 H H 0 164.438 86.388 8.839 -GBF HMD3 HMD3 H H 0 164.422 87.693 9.742 -GBF HBD HBD H H 0 162.233 91.135 5.441 -GBF HED1 HED1 H H 0 163.161 94.364 7.695 -GBF HED3 HED3 H H 0 163.131 94.850 6.186 -GBF HED2 HED2 H H 0 163.965 93.562 6.585 -GBF H12 H12 H H 0 161.742 88.519 3.725 -GBF H11 H11 H H 0 163.251 88.934 3.398 -GBF H2 H2 H H 0 163.408 87.388 1.764 -GBF H41 H41 H H 0 162.518 86.311 -0.108 -GBF H43 H43 H H 0 160.955 86.095 -0.154 -GBF H42 H42 H H 0 161.888 84.988 0.482 -GBF H52 H52 H H 0 159.690 85.897 1.953 -GBF H51 H51 H H 0 160.140 86.828 3.145 -GBF H62 H62 H H 0 161.708 84.928 3.679 -GBF H61 H61 H H 0 160.728 84.076 2.818 -GBF H71 H71 H H 0 159.068 85.074 4.576 -GBF H92 H92 H H 0 162.147 83.647 5.632 -GBF H93 H93 H H 0 161.435 82.251 5.819 -GBF H91 H91 H H 0 161.525 83.268 7.026 -GBF H102 H102 H H 0 158.288 84.082 6.593 -GBF H101 H101 H H 0 159.203 83.047 7.355 -GBF H111 H111 H H 0 158.728 81.451 5.584 -GBF H112 H112 H H 0 157.687 82.482 5.004 -GBF H121 H121 H H 0 156.238 82.126 6.700 -GBF H142 H142 H H 0 158.568 79.467 6.915 -GBF H141 H141 H H 0 157.582 78.694 7.871 -GBF H143 H143 H H 0 158.697 79.637 8.480 -GBF H152 H152 H H 0 155.568 81.504 8.832 -GBF H151 H151 H H 0 156.590 80.678 9.706 -GBF H5 H5 H H 0 155.537 79.925 8.796 +GBF MG MG MG MG 2.00 158.846 88.404 7.616 +GBF CHA CHA C CR5 0 161.006 90.988 6.712 +GBF CHB CHB C C1 0 156.491 89.711 5.554 +GBF CHC CHC C C1 0 157.091 85.522 7.931 +GBF CHD CHD C C1 0 161.483 86.862 9.358 +GBF NA NA N NRD5 -1 158.731 90.163 6.308 +GBF C1A C1A C CR5 0 159.756 91.026 5.953 +GBF C2A C2A C CR5 0 159.367 91.719 4.782 +GBF C3A C3A C CR5 0 158.063 91.287 4.496 +GBF C4A C4A C CR5 0 157.693 90.411 5.484 +GBF CMA CMA C CH3 0 157.227 91.774 3.341 +GBF CAA CAA C CH2 0 160.189 92.677 3.961 +GBF CBA CBA C CH2 0 161.032 91.987 2.885 +GBF CGA CGA C C 0 161.879 90.837 3.364 +GBF O1A O1A O O 0 163.037 90.935 3.704 +GBF O2A O2A O O 0 161.184 89.666 3.356 +GBF NB NB N NRD5 1 157.109 87.726 6.857 +GBF C1B C1B C CR5 0 156.233 88.436 6.083 +GBF C2B C2B C CR5 0 155.131 87.663 5.816 +GBF C3B C3B C CR5 0 155.288 86.482 6.486 +GBF C4B C4B C CR5 0 156.515 86.529 7.128 +GBF CMB CMB C CH3 0 153.939 88.053 4.978 +GBF CAB CAB C CH2 0 154.312 85.332 6.501 +GBF CBB CBB C CH3 0 154.597 84.310 5.406 +GBF NC NC N NRD5 -1 159.250 86.446 8.497 +GBF C1C C1C C CR5 0 158.335 85.452 8.585 +GBF C2C C2C C CR5 0 158.837 84.452 9.389 +GBF C3C C3C C CR5 0 160.083 84.837 9.799 +GBF C4C C4C C CR5 0 160.332 86.070 9.232 +GBF CMC CMC C CH3 0 158.155 83.165 9.778 +GBF CAC CAC C CH2 0 161.021 84.066 10.694 +GBF CBC CBC C CH3 0 162.006 83.204 9.915 +GBF ND ND N NRD5 1 160.803 88.731 7.930 +GBF C1D C1D C CR5 0 161.729 88.100 8.768 +GBF C2D C2D C CR5 0 162.880 88.908 8.901 +GBF C3D C3D C CR55 0 162.625 90.047 8.123 +GBF C4D C4D C CR55 0 161.358 89.870 7.560 +GBF CMD CMD C CH3 0 164.127 88.677 9.690 +GBF CAD CAD C CR5 0 163.184 91.324 7.671 +GBF OBD OBD O O 0 164.284 91.823 7.865 +GBF CBD CBD C CH1 0 162.079 92.029 6.877 +GBF CGD CGD C C 0 161.589 93.256 7.642 +GBF O1D O1D O O 0 161.236 93.223 8.792 +GBF O2D O2D O O 0 161.588 94.354 6.865 +GBF CED CED C CH3 0 161.107 95.601 7.432 +GBF C1 C1 C CH2 0 161.606 88.396 3.939 +GBF C2 C2 C C1 0 161.481 87.280 2.935 +GBF C3 C3 C C 0 160.791 86.125 2.978 +GBF C4 C4 C CH3 0 160.915 85.170 1.806 +GBF C5 C5 C CH2 0 159.825 85.653 4.057 +GBF C6 C6 C CH2 0 160.257 84.454 4.960 +GBF C7 C7 C C1 0 159.221 83.368 5.188 +GBF C8 C8 C C 0 159.274 82.257 5.948 +GBF C9 C9 C CH3 0 160.524 81.738 6.632 +GBF C10 C10 C CH2 0 158.003 81.479 6.261 +GBF C11 C11 C CH2 0 157.922 79.950 5.985 +GBF C12 C12 C C1 0 157.585 79.143 7.220 +GBF C13 C13 C C 0 158.294 78.280 7.962 +GBF C14 C14 C CH3 0 159.692 77.751 7.665 +GBF C15 C15 C CH3 0 157.723 77.741 9.269 +GBF HHB HHB H H 0 155.736 90.204 5.264 +GBF HHC HHC H H 0 156.548 84.757 8.051 +GBF HHD HHD H H 0 162.182 86.522 9.898 +GBF HMA3 HMA3 H H 0 156.531 91.128 3.138 +GBF HMA1 HMA1 H H 0 157.782 91.888 2.553 +GBF HMA2 HMA2 H H 0 156.817 92.623 3.572 +GBF HAA2 HAA2 H H 0 160.783 93.188 4.548 +GBF HAA1 HAA1 H H 0 159.601 93.333 3.527 +GBF HBA1 HBA1 H H 0 161.621 92.661 2.474 +GBF HBA2 HBA2 H H 0 160.427 91.661 2.179 +GBF HMB3 HMB3 H H 0 153.580 87.274 4.525 +GBF HMB2 HMB2 H H 0 154.200 88.705 4.308 +GBF HMB1 HMB1 H H 0 153.253 88.437 5.548 +GBF HAB HAB H H 0 153.395 85.672 6.389 +GBF H1 H1 H H 0 154.349 84.880 7.375 +GBF HBB3 HBB3 H H 0 153.949 83.584 5.460 +GBF HBB2 HBB2 H H 0 155.496 83.951 5.522 +GBF H3 H3 H H 0 154.530 84.740 4.534 +GBF HMC2 HMC2 H H 0 158.792 82.433 9.756 +GBF HMC3 HMC3 H H 0 157.435 82.967 9.159 +GBF HMC1 HMC1 H H 0 157.792 83.248 10.675 +GBF HAC1 HAC1 H H 0 160.504 83.490 11.301 +GBF H4 H4 H H 0 161.528 84.698 11.253 +GBF HBC3 HBC3 H H 0 162.636 82.790 10.533 +GBF HBC2 HBC2 H H 0 162.492 83.758 9.276 +GBF HBC1 HBC1 H H 0 161.521 82.507 9.438 +GBF HMD1 HMD1 H H 0 164.865 89.159 9.279 +GBF HMD2 HMD2 H H 0 164.332 87.727 9.705 +GBF HMD3 HMD3 H H 0 164.000 88.995 10.599 +GBF HBD HBD H H 0 162.408 92.305 5.991 +GBF HED1 HED1 H H 0 160.184 95.493 7.714 +GBF HED3 HED3 H H 0 161.161 96.302 6.762 +GBF HED2 HED2 H H 0 161.655 95.840 8.197 +GBF H12 H12 H H 0 161.058 88.212 4.728 +GBF H11 H11 H H 0 162.542 88.464 4.228 +GBF H2 H2 H H 0 161.980 87.452 2.152 +GBF H41 H41 H H 0 161.450 85.562 1.099 +GBF H43 H43 H H 0 160.034 84.965 1.454 +GBF H42 H42 H H 0 161.339 84.348 2.099 +GBF H52 H52 H H 0 158.980 85.420 3.618 +GBF H51 H51 H H 0 159.626 86.407 4.646 +GBF H62 H62 H H 0 160.532 84.806 5.830 +GBF H61 H61 H H 0 161.061 84.045 4.585 +GBF H71 H71 H H 0 158.416 83.497 4.698 +GBF H92 H92 H H 0 161.226 82.403 6.613 +GBF H93 H93 H H 0 160.835 80.941 6.177 +GBF H91 H91 H H 0 160.329 81.521 7.557 +GBF H102 H102 H H 0 157.265 81.894 5.768 +GBF H101 H101 H H 0 157.805 81.621 7.208 +GBF H111 H111 H H 0 158.760 79.639 5.599 +GBF H112 H112 H H 0 157.235 79.789 5.308 +GBF H121 H121 H H 0 156.687 79.288 7.499 +GBF H142 H142 H H 0 160.013 78.096 6.821 +GBF H141 H141 H H 0 159.674 76.782 7.619 +GBF H143 H143 H H 0 160.303 78.026 8.368 +GBF H152 H152 H H 0 156.853 78.132 9.447 +GBF H151 H151 H H 0 158.319 77.961 10.003 +GBF H5 H5 H H 0 157.628 76.778 9.213 loop_ _chem_comp_acedrg.comp_id @@ -272,10 +271,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GBF MG NA SING n 2.13 0.09 2.13 0.09 -GBF MG NB SING n 2.13 0.09 2.13 0.09 -GBF MG NC SING n 2.13 0.09 2.13 0.09 -GBF MG ND SING n 2.13 0.09 2.13 0.09 +GBF MG NA SINGLE n 2.17 0.03 2.17 0.03 +GBF MG NB SINGLE n 2.0 0.02 2.0 0.02 +GBF MG NC SINGLE n 2.17 0.03 2.17 0.03 +GBF MG ND SINGLE n 2.0 0.02 2.0 0.02 GBF CHA C1A DOUBLE n 1.456 0.0115 1.456 0.0115 GBF CHA C4D SINGLE n 1.462 0.0200 1.462 0.0200 GBF CHA CBD SINGLE n 1.493 0.0200 1.493 0.0200 @@ -406,231 +405,239 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GBF C1A CHA C4D 127.812 3.00 -GBF C1A CHA CBD 123.255 3.00 -GBF C4D CHA CBD 108.933 1.50 -GBF C4A CHB C1B 124.237 3.00 -GBF C4A CHB HHB 117.882 3.00 -GBF C1B CHB HHB 117.882 3.00 -GBF C4B CHC C1C 124.237 3.00 -GBF C4B CHC HHC 117.882 3.00 -GBF C1C CHC HHC 117.882 3.00 -GBF C4C CHD C1D 124.237 3.00 -GBF C4C CHD HHD 117.882 3.00 -GBF C1D CHD HHD 117.882 3.00 -GBF C1A NA C4A 106.500 1.50 -GBF CHA C1A NA 124.109 3.00 -GBF CHA C1A C2A 127.088 3.00 -GBF NA C1A C2A 108.803 1.50 -GBF C1A C2A C3A 107.869 3.00 -GBF C1A C2A CAA 125.388 3.00 -GBF C3A C2A CAA 126.743 3.00 -GBF C2A C3A C4A 107.569 3.00 -GBF C2A C3A CMA 124.626 2.45 -GBF C4A C3A CMA 127.805 1.50 -GBF CHB C4A NA 122.493 3.00 -GBF CHB C4A C3A 128.248 3.00 -GBF NA C4A C3A 109.259 1.50 -GBF C3A CMA HMA3 109.572 1.50 -GBF C3A CMA HMA1 109.572 1.50 -GBF C3A CMA HMA2 109.572 1.50 -GBF HMA3 CMA HMA1 109.322 1.87 -GBF HMA3 CMA HMA2 109.322 1.87 -GBF HMA1 CMA HMA2 109.322 1.87 -GBF C2A CAA CBA 114.394 2.00 -GBF C2A CAA HAA2 109.035 1.50 -GBF C2A CAA HAA1 109.035 1.50 -GBF CBA CAA HAA2 108.631 1.50 -GBF CBA CAA HAA1 108.631 1.50 -GBF HAA2 CAA HAA1 107.419 2.31 -GBF CAA CBA CGA 113.785 2.65 -GBF CAA CBA HBA1 108.790 1.50 -GBF CAA CBA HBA2 108.790 1.50 -GBF CGA CBA HBA1 109.053 1.50 -GBF CGA CBA HBA2 109.053 1.50 -GBF HBA1 CBA HBA2 107.505 1.50 -GBF CBA CGA O1A 125.323 1.50 -GBF CBA CGA O2A 111.612 3.00 -GBF O1A CGA O2A 123.065 1.56 -GBF CGA O2A C1 116.186 3.00 -GBF C1B NB C4B 105.249 3.00 -GBF CHB C1B NB 122.751 3.00 -GBF CHB C1B C2B 128.506 3.00 -GBF NB C1B C2B 108.743 1.50 -GBF C1B C2B C3B 108.632 3.00 -GBF C1B C2B CMB 126.624 1.50 -GBF C3B C2B CMB 124.744 3.00 -GBF C2B C3B C4B 108.632 3.00 -GBF C2B C3B CAB 125.891 1.50 -GBF C4B C3B CAB 125.476 3.00 -GBF CHC C4B NB 122.751 3.00 -GBF CHC C4B C3B 128.506 3.00 -GBF NB C4B C3B 108.743 1.50 -GBF C2B CMB HMB3 109.572 1.50 -GBF C2B CMB HMB2 109.572 1.50 -GBF C2B CMB HMB1 109.572 1.50 -GBF HMB3 CMB HMB2 109.322 1.87 -GBF HMB3 CMB HMB1 109.322 1.87 -GBF HMB2 CMB HMB1 109.322 1.87 -GBF C3B CAB CBB 112.705 1.50 -GBF C3B CAB HAB 109.068 1.50 -GBF C3B CAB H1 109.068 1.50 -GBF CBB CAB HAB 108.996 1.50 -GBF CBB CAB H1 108.996 1.50 -GBF HAB CAB H1 107.849 1.50 -GBF CAB CBB HBB3 109.532 1.50 -GBF CAB CBB HBB2 109.532 1.50 -GBF CAB CBB H3 109.532 1.50 -GBF HBB3 CBB HBB2 109.323 2.47 -GBF HBB3 CBB H3 109.323 2.47 -GBF HBB2 CBB H3 109.323 2.47 -GBF C1C NC C4C 105.249 3.00 -GBF CHC C1C NC 122.751 3.00 -GBF CHC C1C C2C 128.506 3.00 -GBF NC C1C C2C 108.743 1.50 -GBF C1C C2C C3C 108.632 3.00 -GBF C1C C2C CMC 126.624 1.50 -GBF C3C C2C CMC 124.744 3.00 -GBF C2C C3C C4C 108.632 3.00 -GBF C2C C3C CAC 125.891 1.50 -GBF C4C C3C CAC 125.476 3.00 -GBF CHD C4C NC 122.751 3.00 -GBF CHD C4C C3C 128.506 3.00 -GBF NC C4C C3C 108.743 1.50 -GBF C2C CMC HMC2 109.572 1.50 -GBF C2C CMC HMC3 109.572 1.50 -GBF C2C CMC HMC1 109.572 1.50 -GBF HMC2 CMC HMC3 109.322 1.87 -GBF HMC2 CMC HMC1 109.322 1.87 -GBF HMC3 CMC HMC1 109.322 1.87 -GBF C3C CAC CBC 112.705 1.50 -GBF C3C CAC HAC1 109.068 1.50 -GBF C3C CAC H4 109.068 1.50 -GBF CBC CAC HAC1 108.996 1.50 -GBF CBC CAC H4 108.996 1.50 -GBF HAC1 CAC H4 107.849 1.50 -GBF CAC CBC HBC3 109.532 1.50 -GBF CAC CBC HBC2 109.532 1.50 -GBF CAC CBC HBC1 109.532 1.50 -GBF HBC3 CBC HBC2 109.323 2.47 -GBF HBC3 CBC HBC1 109.323 2.47 -GBF HBC2 CBC HBC1 109.323 2.47 -GBF C1D ND C4D 105.587 1.50 -GBF CHD C1D ND 122.485 3.00 -GBF CHD C1D C2D 128.239 3.00 -GBF ND C1D C2D 109.276 1.50 -GBF C1D C2D C3D 107.874 3.00 -GBF C1D C2D CMD 126.185 3.00 -GBF C3D C2D CMD 125.941 2.54 -GBF C2D C3D C4D 108.353 3.00 -GBF C2D C3D CAD 143.145 2.44 -GBF C4D C3D CAD 108.502 3.00 -GBF CHA C4D ND 138.251 3.00 -GBF CHA C4D C3D 112.839 3.00 -GBF ND C4D C3D 108.910 3.00 -GBF C2D CMD HMD1 109.553 1.50 -GBF C2D CMD HMD2 109.553 1.50 -GBF C2D CMD HMD3 109.553 1.50 -GBF HMD1 CMD HMD2 109.464 1.50 -GBF HMD1 CMD HMD3 109.464 1.50 -GBF HMD2 CMD HMD3 109.464 1.50 -GBF C3D CAD OBD 130.496 1.50 -GBF C3D CAD CBD 106.575 1.50 -GBF OBD CAD CBD 122.928 1.50 -GBF CHA CBD CAD 104.366 1.50 -GBF CHA CBD CGD 112.645 1.50 -GBF CHA CBD HBD 109.295 1.50 -GBF CAD CBD CGD 108.936 3.00 -GBF CAD CBD HBD 112.478 3.00 -GBF CGD CBD HBD 108.862 1.97 -GBF CBD CGD O1D 124.240 1.50 -GBF CBD CGD O2D 111.943 1.50 -GBF O1D CGD O2D 123.817 1.75 -GBF CGD O2D CED 116.110 1.50 -GBF O2D CED HED1 109.385 1.50 -GBF O2D CED HED3 109.385 1.50 -GBF O2D CED HED2 109.385 1.50 -GBF HED1 CED HED3 109.526 2.98 -GBF HED1 CED HED2 109.526 2.98 -GBF HED3 CED HED2 109.526 2.98 -GBF O2A C1 C2 109.743 3.00 -GBF O2A C1 H12 109.337 1.50 -GBF O2A C1 H11 109.337 1.50 -GBF C2 C1 H12 109.744 1.70 -GBF C2 C1 H11 109.744 1.70 -GBF H12 C1 H11 108.530 1.50 -GBF C1 C2 C3 126.687 1.50 -GBF C1 C2 H2 116.859 3.00 -GBF C3 C2 H2 116.454 1.50 -GBF C2 C3 C4 123.136 3.00 -GBF C2 C3 C5 121.464 3.00 -GBF C4 C3 C5 115.400 1.50 -GBF C3 C4 H41 109.593 1.50 -GBF C3 C4 H43 109.593 1.50 -GBF C3 C4 H42 109.593 1.50 -GBF H41 C4 H43 109.310 2.16 -GBF H41 C4 H42 109.310 2.16 -GBF H43 C4 H42 109.310 2.16 -GBF C3 C5 C6 113.569 3.00 -GBF C3 C5 H52 108.787 1.50 -GBF C3 C5 H51 108.787 1.50 -GBF C6 C5 H52 108.900 1.50 -GBF C6 C5 H51 108.900 1.50 -GBF H52 C5 H51 107.670 1.50 -GBF C5 C6 C7 112.257 3.00 -GBF C5 C6 H62 109.163 1.50 -GBF C5 C6 H61 109.163 1.50 -GBF C7 C6 H62 109.189 1.50 -GBF C7 C6 H61 109.189 1.50 -GBF H62 C6 H61 107.682 2.95 -GBF C6 C7 C8 128.138 1.50 -GBF C6 C7 H71 115.645 2.32 -GBF C8 C7 H71 116.218 1.50 -GBF C7 C8 C9 123.875 1.50 -GBF C7 C8 C10 121.019 1.50 -GBF C9 C8 C10 115.106 1.50 -GBF C8 C9 H92 109.593 1.50 -GBF C8 C9 H93 109.593 1.50 -GBF C8 C9 H91 109.593 1.50 -GBF H92 C9 H93 109.310 2.16 -GBF H92 C9 H91 109.310 2.16 -GBF H93 C9 H91 109.310 2.16 -GBF C8 C10 C11 113.569 3.00 -GBF C8 C10 H102 108.787 1.50 -GBF C8 C10 H101 108.787 1.50 -GBF C11 C10 H102 108.900 1.50 -GBF C11 C10 H101 108.900 1.50 -GBF H102 C10 H101 107.670 1.50 -GBF C10 C11 C12 112.257 3.00 -GBF C10 C11 H111 109.163 1.50 -GBF C10 C11 H112 109.163 1.50 -GBF C12 C11 H111 109.189 1.50 -GBF C12 C11 H112 109.189 1.50 -GBF H111 C11 H112 107.682 2.95 -GBF C11 C12 C13 128.168 1.83 -GBF C11 C12 H121 115.670 2.32 -GBF C13 C12 H121 116.162 1.50 -GBF C12 C13 C14 122.695 2.79 -GBF C12 C13 C15 122.691 2.79 -GBF C14 C13 C15 114.605 1.50 -GBF C13 C14 H142 109.631 1.50 -GBF C13 C14 H141 109.631 1.50 -GBF C13 C14 H143 109.631 1.50 -GBF H142 C14 H141 109.310 2.16 -GBF H142 C14 H143 109.310 2.16 -GBF H141 C14 H143 109.310 2.16 -GBF C13 C15 H152 109.631 1.50 -GBF C13 C15 H151 109.631 1.50 -GBF C13 C15 H5 109.631 1.50 -GBF H152 C15 H151 109.310 2.16 -GBF H152 C15 H5 109.310 2.16 -GBF H151 C15 H5 109.310 2.16 -GBF NA MG NB 90.0 5.0 -GBF NA MG NC 180.0 5.0 -GBF NA MG ND 90.0 5.0 -GBF NB MG NC 90.0 5.0 -GBF NB MG ND 180.0 5.0 -GBF NC MG ND 90.0 5.0 +GBF MG NA C1A 126.7500 5.0 +GBF MG NA C4A 126.7500 5.0 +GBF MG NB C1B 127.3755 5.0 +GBF MG NB C4B 127.3755 5.0 +GBF MG NC C1C 127.3755 5.0 +GBF MG NC C4C 127.3755 5.0 +GBF MG ND C1D 127.2065 5.0 +GBF MG ND C4D 127.2065 5.0 +GBF C1A CHA C4D 127.812 3.00 +GBF C1A CHA CBD 123.255 3.00 +GBF C4D CHA CBD 108.933 1.50 +GBF C4A CHB C1B 124.237 3.00 +GBF C4A CHB HHB 117.882 3.00 +GBF C1B CHB HHB 117.882 3.00 +GBF C4B CHC C1C 124.237 3.00 +GBF C4B CHC HHC 117.882 3.00 +GBF C1C CHC HHC 117.882 3.00 +GBF C4C CHD C1D 124.237 3.00 +GBF C4C CHD HHD 117.882 3.00 +GBF C1D CHD HHD 117.882 3.00 +GBF C1A NA C4A 106.500 1.50 +GBF CHA C1A NA 124.109 3.00 +GBF CHA C1A C2A 127.088 3.00 +GBF NA C1A C2A 108.803 1.50 +GBF C1A C2A C3A 107.869 3.00 +GBF C1A C2A CAA 125.388 3.00 +GBF C3A C2A CAA 126.743 3.00 +GBF C2A C3A C4A 107.569 3.00 +GBF C2A C3A CMA 124.626 2.45 +GBF C4A C3A CMA 127.805 1.50 +GBF CHB C4A NA 122.493 3.00 +GBF CHB C4A C3A 128.248 3.00 +GBF NA C4A C3A 109.259 1.50 +GBF C3A CMA HMA3 109.572 1.50 +GBF C3A CMA HMA1 109.572 1.50 +GBF C3A CMA HMA2 109.572 1.50 +GBF HMA3 CMA HMA1 109.322 1.87 +GBF HMA3 CMA HMA2 109.322 1.87 +GBF HMA1 CMA HMA2 109.322 1.87 +GBF C2A CAA CBA 114.394 2.00 +GBF C2A CAA HAA2 109.035 1.50 +GBF C2A CAA HAA1 109.035 1.50 +GBF CBA CAA HAA2 108.631 1.50 +GBF CBA CAA HAA1 108.631 1.50 +GBF HAA2 CAA HAA1 107.419 2.31 +GBF CAA CBA CGA 113.785 2.65 +GBF CAA CBA HBA1 108.790 1.50 +GBF CAA CBA HBA2 108.790 1.50 +GBF CGA CBA HBA1 109.053 1.50 +GBF CGA CBA HBA2 109.053 1.50 +GBF HBA1 CBA HBA2 107.505 1.50 +GBF CBA CGA O1A 125.323 1.50 +GBF CBA CGA O2A 111.612 3.00 +GBF O1A CGA O2A 123.065 1.56 +GBF CGA O2A C1 116.186 3.00 +GBF C1B NB C4B 105.249 3.00 +GBF CHB C1B NB 122.751 3.00 +GBF CHB C1B C2B 128.506 3.00 +GBF NB C1B C2B 108.743 1.50 +GBF C1B C2B C3B 108.632 3.00 +GBF C1B C2B CMB 126.624 1.50 +GBF C3B C2B CMB 124.744 3.00 +GBF C2B C3B C4B 108.632 3.00 +GBF C2B C3B CAB 125.891 1.50 +GBF C4B C3B CAB 125.476 3.00 +GBF CHC C4B NB 122.751 3.00 +GBF CHC C4B C3B 128.506 3.00 +GBF NB C4B C3B 108.743 1.50 +GBF C2B CMB HMB3 109.572 1.50 +GBF C2B CMB HMB2 109.572 1.50 +GBF C2B CMB HMB1 109.572 1.50 +GBF HMB3 CMB HMB2 109.322 1.87 +GBF HMB3 CMB HMB1 109.322 1.87 +GBF HMB2 CMB HMB1 109.322 1.87 +GBF C3B CAB CBB 112.705 1.50 +GBF C3B CAB HAB 109.068 1.50 +GBF C3B CAB H1 109.068 1.50 +GBF CBB CAB HAB 108.996 1.50 +GBF CBB CAB H1 108.996 1.50 +GBF HAB CAB H1 107.849 1.50 +GBF CAB CBB HBB3 109.532 1.50 +GBF CAB CBB HBB2 109.532 1.50 +GBF CAB CBB H3 109.532 1.50 +GBF HBB3 CBB HBB2 109.323 2.47 +GBF HBB3 CBB H3 109.323 2.47 +GBF HBB2 CBB H3 109.323 2.47 +GBF C1C NC C4C 105.249 3.00 +GBF CHC C1C NC 122.751 3.00 +GBF CHC C1C C2C 128.506 3.00 +GBF NC C1C C2C 108.743 1.50 +GBF C1C C2C C3C 108.632 3.00 +GBF C1C C2C CMC 126.624 1.50 +GBF C3C C2C CMC 124.744 3.00 +GBF C2C C3C C4C 108.632 3.00 +GBF C2C C3C CAC 125.891 1.50 +GBF C4C C3C CAC 125.476 3.00 +GBF CHD C4C NC 122.751 3.00 +GBF CHD C4C C3C 128.506 3.00 +GBF NC C4C C3C 108.743 1.50 +GBF C2C CMC HMC2 109.572 1.50 +GBF C2C CMC HMC3 109.572 1.50 +GBF C2C CMC HMC1 109.572 1.50 +GBF HMC2 CMC HMC3 109.322 1.87 +GBF HMC2 CMC HMC1 109.322 1.87 +GBF HMC3 CMC HMC1 109.322 1.87 +GBF C3C CAC CBC 112.705 1.50 +GBF C3C CAC HAC1 109.068 1.50 +GBF C3C CAC H4 109.068 1.50 +GBF CBC CAC HAC1 108.996 1.50 +GBF CBC CAC H4 108.996 1.50 +GBF HAC1 CAC H4 107.849 1.50 +GBF CAC CBC HBC3 109.532 1.50 +GBF CAC CBC HBC2 109.532 1.50 +GBF CAC CBC HBC1 109.532 1.50 +GBF HBC3 CBC HBC2 109.323 2.47 +GBF HBC3 CBC HBC1 109.323 2.47 +GBF HBC2 CBC HBC1 109.323 2.47 +GBF C1D ND C4D 105.587 1.50 +GBF CHD C1D ND 122.485 3.00 +GBF CHD C1D C2D 128.239 3.00 +GBF ND C1D C2D 109.276 1.50 +GBF C1D C2D C3D 107.874 3.00 +GBF C1D C2D CMD 126.185 3.00 +GBF C3D C2D CMD 125.941 2.54 +GBF C2D C3D C4D 108.353 3.00 +GBF C2D C3D CAD 143.145 2.44 +GBF C4D C3D CAD 108.502 3.00 +GBF CHA C4D ND 138.251 3.00 +GBF CHA C4D C3D 112.839 3.00 +GBF ND C4D C3D 108.910 3.00 +GBF C2D CMD HMD1 109.553 1.50 +GBF C2D CMD HMD2 109.553 1.50 +GBF C2D CMD HMD3 109.553 1.50 +GBF HMD1 CMD HMD2 109.464 1.50 +GBF HMD1 CMD HMD3 109.464 1.50 +GBF HMD2 CMD HMD3 109.464 1.50 +GBF C3D CAD OBD 130.496 1.50 +GBF C3D CAD CBD 106.575 1.50 +GBF OBD CAD CBD 122.928 1.50 +GBF CHA CBD CAD 104.366 1.50 +GBF CHA CBD CGD 112.645 1.50 +GBF CHA CBD HBD 109.295 1.50 +GBF CAD CBD CGD 108.936 3.00 +GBF CAD CBD HBD 112.478 3.00 +GBF CGD CBD HBD 108.862 1.97 +GBF CBD CGD O1D 124.240 1.50 +GBF CBD CGD O2D 111.943 1.50 +GBF O1D CGD O2D 123.817 1.75 +GBF CGD O2D CED 116.110 1.50 +GBF O2D CED HED1 109.385 1.50 +GBF O2D CED HED3 109.385 1.50 +GBF O2D CED HED2 109.385 1.50 +GBF HED1 CED HED3 109.526 2.98 +GBF HED1 CED HED2 109.526 2.98 +GBF HED3 CED HED2 109.526 2.98 +GBF O2A C1 C2 109.743 3.00 +GBF O2A C1 H12 109.337 1.50 +GBF O2A C1 H11 109.337 1.50 +GBF C2 C1 H12 109.744 1.70 +GBF C2 C1 H11 109.744 1.70 +GBF H12 C1 H11 108.530 1.50 +GBF C1 C2 C3 126.687 1.50 +GBF C1 C2 H2 116.859 3.00 +GBF C3 C2 H2 116.454 1.50 +GBF C2 C3 C4 123.136 3.00 +GBF C2 C3 C5 121.464 3.00 +GBF C4 C3 C5 115.400 1.50 +GBF C3 C4 H41 109.593 1.50 +GBF C3 C4 H43 109.593 1.50 +GBF C3 C4 H42 109.593 1.50 +GBF H41 C4 H43 109.310 2.16 +GBF H41 C4 H42 109.310 2.16 +GBF H43 C4 H42 109.310 2.16 +GBF C3 C5 C6 113.569 3.00 +GBF C3 C5 H52 108.787 1.50 +GBF C3 C5 H51 108.787 1.50 +GBF C6 C5 H52 108.900 1.50 +GBF C6 C5 H51 108.900 1.50 +GBF H52 C5 H51 107.670 1.50 +GBF C5 C6 C7 112.257 3.00 +GBF C5 C6 H62 109.163 1.50 +GBF C5 C6 H61 109.163 1.50 +GBF C7 C6 H62 109.189 1.50 +GBF C7 C6 H61 109.189 1.50 +GBF H62 C6 H61 107.682 2.95 +GBF C6 C7 C8 128.138 1.50 +GBF C6 C7 H71 115.645 2.32 +GBF C8 C7 H71 116.218 1.50 +GBF C7 C8 C9 123.875 1.50 +GBF C7 C8 C10 121.019 1.50 +GBF C9 C8 C10 115.106 1.50 +GBF C8 C9 H92 109.593 1.50 +GBF C8 C9 H93 109.593 1.50 +GBF C8 C9 H91 109.593 1.50 +GBF H92 C9 H93 109.310 2.16 +GBF H92 C9 H91 109.310 2.16 +GBF H93 C9 H91 109.310 2.16 +GBF C8 C10 C11 113.569 3.00 +GBF C8 C10 H102 108.787 1.50 +GBF C8 C10 H101 108.787 1.50 +GBF C11 C10 H102 108.900 1.50 +GBF C11 C10 H101 108.900 1.50 +GBF H102 C10 H101 107.670 1.50 +GBF C10 C11 C12 112.257 3.00 +GBF C10 C11 H111 109.163 1.50 +GBF C10 C11 H112 109.163 1.50 +GBF C12 C11 H111 109.189 1.50 +GBF C12 C11 H112 109.189 1.50 +GBF H111 C11 H112 107.682 2.95 +GBF C11 C12 C13 128.168 1.83 +GBF C11 C12 H121 115.670 2.32 +GBF C13 C12 H121 116.162 1.50 +GBF C12 C13 C14 122.695 2.79 +GBF C12 C13 C15 122.691 2.79 +GBF C14 C13 C15 114.605 1.50 +GBF C13 C14 H142 109.631 1.50 +GBF C13 C14 H141 109.631 1.50 +GBF C13 C14 H143 109.631 1.50 +GBF H142 C14 H141 109.310 2.16 +GBF H142 C14 H143 109.310 2.16 +GBF H141 C14 H143 109.310 2.16 +GBF C13 C15 H152 109.631 1.50 +GBF C13 C15 H151 109.631 1.50 +GBF C13 C15 H5 109.631 1.50 +GBF H152 C15 H151 109.310 2.16 +GBF H152 C15 H5 109.310 2.16 +GBF H151 C15 H5 109.310 2.16 +GBF NC MG NB 90.17 9.81 +GBF NC MG ND 90.17 9.81 +GBF NC MG NA 158.22 14.46 +GBF NB MG ND 119.95 10.64 +GBF NB MG NA 90.17 9.81 +GBF ND MG NA 90.17 9.81 loop_ _chem_comp_tor.comp_id @@ -642,91 +649,67 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GBF sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 -GBF sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 -GBF sp2_sp3_11 C1A CHA CBD CGD -60.000 20.0 6 -GBF sp2_sp2_65 C2A C1A CHA CBD 180.000 5.0 2 -GBF sp2_sp2_68 NA C1A CHA C4D 180.000 5.0 2 -GBF sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -GBF sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -GBF sp2_sp2_95 CBA CGA O2A C1 180.000 5.0 2 -GBF sp3_sp3_10 C2 C1 O2A CGA 180.000 20.0 3 -GBF const_15 C2B C1B NB C4B 0.000 0.0 1 -GBF const_97 C3B C4B NB C1B 0.000 0.0 1 -GBF const_17 NB C1B C2B C3B 0.000 0.0 1 -GBF const_20 CHB C1B C2B CMB 0.000 0.0 1 -GBF const_21 C1B C2B C3B C4B 0.000 0.0 1 -GBF const_24 CMB C2B C3B CAB 0.000 0.0 1 -GBF sp2_sp3_31 C1B C2B CMB HMB3 150.000 20.0 6 -GBF const_25 C2B C3B C4B NB 0.000 0.0 1 -GBF const_28 CAB C3B C4B CHC 0.000 0.0 1 -GBF sp2_sp3_38 C2B C3B CAB CBB -90.000 20.0 6 -GBF sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 -GBF sp2_sp2_76 NB C1B CHB HHB 180.000 5.0 2 -GBF sp2_sp2_69 C3A C4A CHB C1B 180.000 5.0 2 -GBF sp2_sp2_72 NA C4A CHB HHB 180.000 5.0 2 -GBF sp3_sp3_13 C3B CAB CBB HBB3 180.000 10.0 3 -GBF const_29 C2C C1C NC C4C 0.000 0.0 1 -GBF const_99 C3C C4C NC C1C 0.000 0.0 1 -GBF const_31 NC C1C C2C C3C 0.000 0.0 1 -GBF const_34 CHC C1C C2C CMC 0.000 0.0 1 -GBF const_35 C1C C2C C3C C4C 0.000 0.0 1 -GBF const_38 CMC C2C C3C CAC 0.000 0.0 1 -GBF sp2_sp3_43 C1C C2C CMC HMC2 150.000 20.0 6 -GBF const_39 C2C C3C C4C NC 0.000 0.0 1 -GBF const_42 CAC C3C C4C CHD 0.000 0.0 1 -GBF sp2_sp3_50 C2C C3C CAC CBC -90.000 20.0 6 -GBF sp3_sp3_22 C3C CAC CBC HBC3 180.000 10.0 3 -GBF sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 -GBF sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 -GBF sp2_sp2_81 C2C C1C CHC C4B 180.000 5.0 2 -GBF sp2_sp2_84 NC C1C CHC HHC 180.000 5.0 2 -GBF const_43 C2D C1D ND C4D 0.000 0.0 1 -GBF const_101 C3D C4D ND C1D 0.000 0.0 1 -GBF const_45 ND C1D C2D C3D 0.000 0.0 1 -GBF const_48 CHD C1D C2D CMD 0.000 0.0 1 -GBF const_49 C1D C2D C3D C4D 0.000 0.0 1 -GBF const_52 CMD C2D C3D CAD 0.000 0.0 1 -GBF sp2_sp3_55 C1D C2D CMD HMD1 150.000 20.0 6 -GBF const_53 C2D C3D C4D ND 0.000 0.0 1 -GBF const_56 CAD C3D C4D CHA 0.000 0.0 1 -GBF sp2_sp2_61 C4D C3D CAD CBD 0.000 5.0 1 -GBF sp2_sp2_64 C2D C3D CAD OBD 0.000 5.0 1 -GBF sp2_sp3_5 OBD CAD CBD CGD -60.000 20.0 6 -GBF sp2_sp3_61 O1D CGD CBD CHA 0.000 20.0 6 -GBF sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 -GBF sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 -GBF sp2_sp2_89 C2D C1D CHD C4C 180.000 5.0 2 -GBF sp2_sp2_92 ND C1D CHD HHD 180.000 5.0 2 -GBF sp2_sp2_103 CBD CGD O2D CED 180.000 5.0 2 -GBF sp3_sp3_32 HED1 CED O2D CGD -60.000 20.0 3 -GBF sp2_sp3_68 C3 C2 C1 O2A 120.000 20.0 6 -GBF sp2_sp2_105 C1 C2 C3 C5 180.000 5.0 2 -GBF sp2_sp2_108 H2 C2 C3 C4 180.000 5.0 2 -GBF sp2_sp3_73 C2 C3 C4 H41 0.000 20.0 6 -GBF sp2_sp3_80 C2 C3 C5 C6 120.000 20.0 6 -GBF sp3_sp3_35 C3 C5 C6 C7 180.000 10.0 3 -GBF sp2_sp3_86 C8 C7 C6 C5 120.000 20.0 6 -GBF const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -GBF const_93 C3A C4A NA C1A 0.000 0.0 1 -GBF sp2_sp2_109 C6 C7 C8 C10 180.000 5.0 2 -GBF sp2_sp2_112 H71 C7 C8 C9 180.000 5.0 2 -GBF sp2_sp3_91 C7 C8 C9 H92 0.000 20.0 6 -GBF sp2_sp3_98 C7 C8 C10 C11 120.000 20.0 6 -GBF sp3_sp3_44 C8 C10 C11 C12 180.000 10.0 3 -GBF sp2_sp3_104 C13 C12 C11 C10 120.000 20.0 6 -GBF sp2_sp2_113 C11 C12 C13 C14 180.000 5.0 2 -GBF sp2_sp2_116 H121 C12 C13 C15 180.000 5.0 2 -GBF sp2_sp3_109 C12 C13 C14 H142 0.000 20.0 6 -GBF sp2_sp3_115 C12 C13 C15 H152 0.000 20.0 6 -GBF const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -GBF const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -GBF sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 -GBF const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -GBF const_10 CAA C2A C3A CMA 0.000 0.0 1 -GBF const_11 C2A C3A C4A NA 0.000 0.0 1 -GBF const_14 CMA C3A C4A CHB 0.000 0.0 1 -GBF sp2_sp3_19 C2A C3A CMA HMA3 150.000 20.0 6 +GBF sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 1 +GBF sp2_sp3_1 C1A CHA CBD CGD -60.000 20.0 6 +GBF sp2_sp2_2 NA C1A CHA C4D 180.000 5.0 2 +GBF sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +GBF sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +GBF sp2_sp2_3 CBA CGA O2A C1 180.000 5.0 2 +GBF sp2_sp3_3 C2 C1 O2A CGA 180.000 20.0 3 +GBF const_0 CHB C1B NB C4B 180.000 0.0 1 +GBF const_1 CHC C4B NB C1B 180.000 0.0 1 +GBF const_2 CHB C1B C2B CMB 0.000 0.0 1 +GBF const_3 CMB C2B C3B CAB 0.000 0.0 1 +GBF sp2_sp3_4 C1B C2B CMB HMB3 150.000 20.0 6 +GBF const_4 CAB C3B C4B CHC 0.000 0.0 1 +GBF sp2_sp3_5 C2B C3B CAB CBB -90.000 20.0 6 +GBF sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +GBF sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +GBF sp3_sp3_2 C3B CAB CBB HBB3 180.000 10.0 3 +GBF const_5 CHC C1C NC C4C 180.000 0.0 1 +GBF const_6 CHD C4C NC C1C 180.000 0.0 1 +GBF const_7 CHC C1C C2C CMC 0.000 0.0 1 +GBF const_8 CMC C2C C3C CAC 0.000 0.0 1 +GBF sp2_sp3_6 C1C C2C CMC HMC2 150.000 20.0 6 +GBF const_9 CAC C3C C4C CHD 0.000 0.0 1 +GBF sp2_sp3_7 C2C C3C CAC CBC -90.000 20.0 6 +GBF sp3_sp3_3 C3C CAC CBC HBC3 180.000 10.0 3 +GBF sp2_sp2_6 NB C4B CHC C1C 0.000 5.0 2 +GBF sp2_sp2_7 NC C1C CHC C4B 0.000 5.0 2 +GBF const_10 CHD C1D ND C4D 180.000 0.0 1 +GBF const_11 CHA C4D ND C1D 180.000 0.0 1 +GBF const_12 CHD C1D C2D CMD 0.000 0.0 1 +GBF const_13 CMD C2D C3D C4D 180.000 0.0 1 +GBF sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +GBF const_14 C2D C3D C4D CHA 180.000 0.0 1 +GBF sp2_sp2_8 C2D C3D CAD OBD 0.000 5.0 1 +GBF sp2_sp3_9 OBD CAD CBD CGD -60.000 20.0 6 +GBF sp2_sp3_10 O1D CGD CBD CHA 0.000 20.0 6 +GBF sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +GBF sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +GBF sp2_sp2_11 O1D CGD O2D CED 0.000 5.0 2 +GBF sp2_sp3_11 HED1 CED O2D CGD -60.000 20.0 3 +GBF sp2_sp3_12 C3 C2 C1 O2A 120.000 20.0 6 +GBF sp2_sp2_12 C1 C2 C3 C4 0.000 5.0 2 +GBF sp2_sp3_13 C2 C3 C4 H41 0.000 20.0 6 +GBF sp2_sp3_14 C2 C3 C5 C6 120.000 20.0 6 +GBF sp3_sp3_4 C3 C5 C6 C7 180.000 10.0 3 +GBF sp2_sp3_15 C8 C7 C6 C5 120.000 20.0 6 +GBF const_15 CHA C1A NA C4A 180.000 0.0 1 +GBF const_16 CHB C4A NA C1A 180.000 0.0 1 +GBF sp2_sp2_13 C6 C7 C8 C9 0.000 5.0 2 +GBF sp2_sp3_16 C7 C8 C9 H92 0.000 20.0 6 +GBF sp2_sp3_17 C7 C8 C10 C11 120.000 20.0 6 +GBF sp3_sp3_5 C8 C10 C11 C12 180.000 10.0 3 +GBF sp2_sp3_18 C13 C12 C11 C10 120.000 20.0 6 +GBF sp2_sp2_14 C11 C12 C13 C14 180.000 5.0 2 +GBF sp2_sp3_19 C12 C13 C14 H142 0.000 20.0 6 +GBF sp2_sp3_20 C12 C13 C15 H152 0.000 20.0 6 +GBF const_17 CHA C1A C2A CAA 0.000 0.0 1 +GBF sp2_sp3_21 C1A C2A CAA CBA -90.000 20.0 6 +GBF const_18 CAA C2A C3A CMA 0.000 0.0 1 +GBF const_19 CMA C3A C4A CHB 0.000 0.0 1 +GBF sp2_sp3_22 C2A C3A CMA HMA3 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -743,6 +726,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +GBF plan-18 MG 0.060 +GBF plan-18 NA 0.060 +GBF plan-18 C1A 0.060 +GBF plan-18 C4A 0.060 +GBF plan-19 MG 0.060 +GBF plan-19 NB 0.060 +GBF plan-19 C1B 0.060 +GBF plan-19 C4B 0.060 +GBF plan-20 MG 0.060 +GBF plan-20 NC 0.060 +GBF plan-20 C1C 0.060 +GBF plan-20 C4C 0.060 +GBF plan-21 MG 0.060 +GBF plan-21 ND 0.060 +GBF plan-21 C1D 0.060 +GBF plan-21 C4D 0.060 GBF plan-1 C1B 0.020 GBF plan-1 C2B 0.020 GBF plan-1 C3B 0.020 @@ -868,14 +867,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GBF acedrg 290 "dictionary generator" -GBF acedrg_database 12 "data source" -GBF rdkit 2019.09.1 "Chemoinformatics tool" -GBF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GBF servalcat 0.4.62 'optimization tool' +GBF acedrg 311 'dictionary generator' +GBF 'acedrg_database' 12 'data source' +GBF rdkit 2019.09.1 'Chemoinformatics tool' +GBF servalcat 0.4.93 'optimization tool' +GBF metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GCR.cif b/g/GCR.cif new file mode 100644 index 0000000000..7ab0c58d4f --- /dev/null +++ b/g/GCR.cif @@ -0,0 +1,671 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GCR GCR GALLICHROME NON-POLYMER 94 50 . + +data_comp_GCR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GCR GA GA GA GA 3.00 -0.708 3.663 1.003 +GCR C1 C1 C C 0 3.782 -0.959 -1.022 +GCR C2 C2 C C 0 -0.027 -3.926 2.381 +GCR C3 C3 C C 0 1.433 1.644 1.657 +GCR C4 C4 C C 0 0.846 -1.146 -3.251 +GCR C5 C5 C C 0 2.581 -4.291 0.288 +GCR C6 C6 C C 0 -0.344 5.340 -0.957 +GCR C7 C7 C C 0 -1.219 -0.808 -0.730 +GCR C8 C8 C C 0 -2.851 -3.743 0.558 +GCR C9 C9 C C 0 -2.007 3.315 3.130 +GCR C10 C10 C CH1 0 2.709 -0.111 -1.737 +GCR C11 C11 C CH1 0 0.272 -4.977 1.298 +GCR C13 C13 C CH1 0 -0.406 -0.257 -3.075 +GCR C14 C14 C CH2 0 2.218 -2.871 -0.141 +GCR C16 C16 C CH1 0 -2.410 -1.276 0.122 +GCR C17 C17 C CH2 0 -2.616 -3.677 2.065 +GCR C18 C18 C CH2 0 3.243 1.244 -2.257 +GCR C21 C21 C CH2 0 -0.204 1.259 -2.909 +GCR C24 C24 C CH2 0 -3.672 -0.396 0.067 +GCR C25 C25 C CH2 0 2.978 2.549 -1.461 +GCR C27 C27 C CH2 0 -1.422 2.190 -2.985 +GCR C29 C29 C CH2 0 -3.526 1.114 0.345 +GCR C30 C30 C CH2 0 3.172 2.644 0.071 +GCR C32 C32 C CH2 0 -1.153 3.690 -2.701 +GCR C34 C34 C CH2 0 -3.344 1.606 1.806 +GCR C35 C35 C CH3 0 -0.412 6.562 -1.862 +GCR C36 C36 C CH3 0 2.248 0.451 2.125 +GCR C37 C37 C CH3 0 -2.356 2.765 4.502 +GCR C38 C38 C CH2 0 -0.252 -6.358 1.701 +GCR N1 N1 N NH1 0 2.106 -0.898 -2.810 +GCR N2 N2 N NH1 0 1.695 -5.070 0.964 +GCR N3 N3 N NH1 0 -1.335 -0.787 -2.076 +GCR N4 N4 N NH1 0 -2.768 -2.643 -0.246 +GCR N5 N5 N NH0 0 1.921 2.596 0.839 +GCR N6 N6 N NH0 0 -0.703 4.101 -1.361 +GCR N7 N7 N NH1 0 3.433 -2.068 -0.341 +GCR N8 N8 N NH0 0 -2.556 2.834 1.994 +GCR N9 N9 N NH1 0 -1.259 -3.398 2.553 +GCR O1 O1 O O 0 4.977 -0.628 -1.085 +GCR O2 O2 O O 0 0.910 -3.583 3.114 +GCR O3 O3 O O 0 0.269 1.756 2.018 +GCR O4 O4 O O 0 0.642 -2.207 -3.857 +GCR O5 O5 O O 0 3.706 -4.729 -0.014 +GCR O6 O6 O O 0 0.059 5.462 0.202 +GCR O7 O7 O O 0 -0.191 -0.476 -0.136 +GCR O8 O8 O O 0 -1.162 4.205 3.017 +GCR O10 O10 O OC -1 1.254 3.714 0.701 +GCR O11 O11 O OC -1 -0.669 3.130 -0.485 +GCR O14 O14 O OC -1 -2.407 3.526 0.904 +GCR O17 O17 O O 0 -3.124 -4.854 0.073 +GCR O18 O18 O OH1 0 0.381 -6.830 2.881 +GCR H10 H10 H H 0 1.998 0.077 -1.074 +GCR H11 H11 H H 0 -0.194 -4.697 0.463 +GCR H13 H13 H H 0 -0.894 -0.351 -3.938 +GCR H141 H141 H H 0 1.663 -2.447 0.547 +GCR H142 H142 H H 0 1.704 -2.912 -0.976 +GCR H16 H16 H H 0 -2.100 -1.276 1.063 +GCR H171 H171 H H 0 -2.903 -4.538 2.443 +GCR H172 H172 H H 0 -3.225 -3.002 2.437 +GCR H181 H181 H H 0 2.867 1.379 -3.152 +GCR H182 H182 H H 0 4.209 1.171 -2.382 +GCR H211 H211 H H 0 0.441 1.552 -3.587 +GCR H212 H212 H H 0 0.212 1.399 -2.045 +GCR H241 H241 H H 0 -4.318 -0.759 0.709 +GCR H242 H242 H H 0 -4.069 -0.498 -0.823 +GCR H251 H251 H H 0 2.059 2.831 -1.655 +GCR H252 H252 H H 0 3.541 3.248 -1.860 +GCR H271 H271 H H 0 -2.104 1.876 -2.355 +GCR H272 H272 H H 0 -1.813 2.118 -3.883 +GCR H291 H291 H H 0 -4.320 1.564 -0.019 +GCR H292 H292 H H 0 -2.770 1.444 -0.181 +GCR H301 H301 H H 0 3.620 3.478 0.264 +GCR H302 H302 H H 0 3.758 1.934 0.350 +GCR H321 H321 H H 0 -1.970 4.165 -2.899 +GCR H322 H322 H H 0 -0.494 3.985 -3.343 +GCR H341 H341 H H 0 -2.926 0.894 2.307 +GCR H342 H342 H H 0 -4.221 1.746 2.183 +GCR H351 H351 H H 0 0.174 6.436 -2.624 +GCR H352 H352 H H 0 -0.127 7.345 -1.368 +GCR H353 H353 H H 0 -1.323 6.692 -2.167 +GCR H361 H361 H H 0 2.425 -0.132 1.376 +GCR H362 H362 H H 0 1.750 -0.036 2.799 +GCR H363 H363 H H 0 3.085 0.758 2.504 +GCR H371 H371 H H 0 -3.315 2.805 4.635 +GCR H372 H372 H H 0 -1.918 3.298 5.183 +GCR H373 H373 H H 0 -2.053 1.847 4.572 +GCR H381 H381 H H 0 -0.088 -6.993 0.970 +GCR H382 H382 H H 0 -1.221 -6.314 1.849 +GCR HN1 HN1 H H 0 2.665 -1.320 -3.334 +GCR HN2 HN2 H H 0 2.082 -5.784 1.290 +GCR HN3 HN3 H H 0 -2.070 -1.138 -2.386 +GCR HN4 HN4 H H 0 -2.962 -2.802 -1.082 +GCR HN7 HN7 H H 0 4.122 -2.387 0.119 +GCR HN9 HN9 H H 0 -1.251 -2.699 3.099 +GCR H18 H18 H H 0 0.065 -7.592 3.069 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GCR C1 C(CCHN)(NCH)(O) +GCR C2 C(CCHN)(NCH)(O) +GCR C3 C(CH3)(NCO)(O) +GCR C4 C(CCHN)(NCH)(O) +GCR C5 C(CHHN)(NCH)(O) +GCR C6 C(CH3)(NCO)(O) +GCR C7 C(CCHN)(NCH)(O) +GCR C8 C(CHHN)(NCH)(O) +GCR C9 C(CH3)(NCO)(O) +GCR C10 C(CCHH)(CNO)(NCH)(H) +GCR C11 C(CHHO)(CNO)(NCH)(H) +GCR C13 C(CCHH)(CNO)(NCH)(H) +GCR C14 C(CNO)(NCH)(H)2 +GCR C16 C(CCHH)(CNO)(NCH)(H) +GCR C17 C(CNO)(NCH)(H)2 +GCR C18 C(CCHH)(CCHN)(H)2 +GCR C21 C(CCHH)(CCHN)(H)2 +GCR C24 C(CCHH)(CCHN)(H)2 +GCR C25 C(CCHH)(CHHN)(H)2 +GCR C27 C(CCHH)(CHHN)(H)2 +GCR C29 C(CCHH)(CHHN)(H)2 +GCR C30 C(CCHH)(NCO)(H)2 +GCR C32 C(CCHH)(NCO)(H)2 +GCR C34 C(CCHH)(NCO)(H)2 +GCR C35 C(CNO)(H)3 +GCR C36 C(CNO)(H)3 +GCR C37 C(CNO)(H)3 +GCR C38 C(CCHN)(OH)(H)2 +GCR N1 N(CCCH)(CCO)(H) +GCR N2 N(CCCH)(CCO)(H) +GCR N3 N(CCCH)(CCO)(H) +GCR N4 N(CCCH)(CCO)(H) +GCR N5 N(CCHH)(CCO)(O) +GCR N6 N(CCHH)(CCO)(O) +GCR N7 N(CCHH)(CCO)(H) +GCR N8 N(CCHH)(CCO)(O) +GCR N9 N(CCHH)(CCO)(H) +GCR O1 O(CCN) +GCR O2 O(CCN) +GCR O3 O(CCN) +GCR O4 O(CCN) +GCR O5 O(CCN) +GCR O6 O(CCN) +GCR O7 O(CCN) +GCR O8 O(CCN) +GCR O10 O(NCC) +GCR O11 O(NCC) +GCR O14 O(NCC) +GCR O17 O(CCN) +GCR O18 O(CCHH)(H) +GCR H10 H(CCCN) +GCR H11 H(CCCN) +GCR H13 H(CCCN) +GCR H141 H(CCHN) +GCR H142 H(CCHN) +GCR H16 H(CCCN) +GCR H171 H(CCHN) +GCR H172 H(CCHN) +GCR H181 H(CCCH) +GCR H182 H(CCCH) +GCR H211 H(CCCH) +GCR H212 H(CCCH) +GCR H241 H(CCCH) +GCR H242 H(CCCH) +GCR H251 H(CCCH) +GCR H252 H(CCCH) +GCR H271 H(CCCH) +GCR H272 H(CCCH) +GCR H291 H(CCCH) +GCR H292 H(CCCH) +GCR H301 H(CCHN) +GCR H302 H(CCHN) +GCR H321 H(CCHN) +GCR H322 H(CCHN) +GCR H341 H(CCHN) +GCR H342 H(CCHN) +GCR H351 H(CCHH) +GCR H352 H(CCHH) +GCR H353 H(CCHH) +GCR H361 H(CCHH) +GCR H362 H(CCHH) +GCR H363 H(CCHH) +GCR H371 H(CCHH) +GCR H372 H(CCHH) +GCR H373 H(CCHH) +GCR H381 H(CCHO) +GCR H382 H(CCHO) +GCR HN1 H(NCC) +GCR HN2 H(NCC) +GCR HN3 H(NCC) +GCR HN4 H(NCC) +GCR HN7 H(NCC) +GCR HN9 H(NCC) +GCR H18 H(OC) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GCR GA O3 SINGLE n 1.88 0.2 1.88 0.2 +GCR GA O6 SINGLE n 1.88 0.2 1.88 0.2 +GCR GA O8 SINGLE n 1.88 0.2 1.88 0.2 +GCR GA O10 SINGLE n 1.900 0.04 1.900 0.04 +GCR GA O11 SINGLE n 1.88 0.2 1.88 0.2 +GCR GA O14 SINGLE n 1.88 0.2 1.88 0.2 +GCR C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +GCR C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 +GCR C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 +GCR C2 C11 SINGLE n 1.529 0.0100 1.529 0.0100 +GCR C2 N9 SINGLE n 1.328 0.0141 1.328 0.0141 +GCR C2 O2 DOUBLE n 1.235 0.0159 1.235 0.0159 +GCR C3 C36 SINGLE n 1.503 0.0198 1.503 0.0198 +GCR C3 N5 SINGLE n 1.336 0.0134 1.336 0.0134 +GCR C3 O3 DOUBLE n 1.229 0.0152 1.229 0.0152 +GCR C4 C13 SINGLE n 1.529 0.0100 1.529 0.0100 +GCR C4 N1 SINGLE n 1.338 0.0100 1.338 0.0100 +GCR C4 O4 DOUBLE n 1.235 0.0159 1.235 0.0159 +GCR C5 C14 SINGLE n 1.515 0.0118 1.515 0.0118 +GCR C5 N2 SINGLE n 1.339 0.0146 1.339 0.0146 +GCR C5 O5 DOUBLE n 1.238 0.0200 1.238 0.0200 +GCR C6 C35 SINGLE n 1.503 0.0198 1.503 0.0198 +GCR C6 N6 SINGLE n 1.336 0.0134 1.336 0.0134 +GCR C6 O6 DOUBLE n 1.229 0.0152 1.229 0.0152 +GCR C7 C16 SINGLE n 1.529 0.0100 1.529 0.0100 +GCR C7 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +GCR C7 O7 DOUBLE n 1.235 0.0159 1.235 0.0159 +GCR C8 C17 SINGLE n 1.515 0.0118 1.515 0.0118 +GCR C8 N4 SINGLE n 1.339 0.0146 1.339 0.0146 +GCR C8 O17 DOUBLE n 1.238 0.0200 1.238 0.0200 +GCR C9 C37 SINGLE n 1.503 0.0198 1.503 0.0198 +GCR C9 N8 SINGLE n 1.336 0.0134 1.336 0.0134 +GCR C9 O8 DOUBLE n 1.229 0.0152 1.229 0.0152 +GCR C10 C18 SINGLE n 1.532 0.0105 1.532 0.0105 +GCR C10 N1 SINGLE n 1.451 0.0100 1.451 0.0100 +GCR C11 C38 SINGLE n 1.525 0.0114 1.525 0.0114 +GCR C11 N2 SINGLE n 1.455 0.0100 1.455 0.0100 +GCR C13 C21 SINGLE n 1.532 0.0105 1.532 0.0105 +GCR C13 N3 SINGLE n 1.451 0.0100 1.451 0.0100 +GCR C14 N7 SINGLE n 1.459 0.0116 1.459 0.0116 +GCR C16 C24 SINGLE n 1.532 0.0105 1.532 0.0105 +GCR C16 N4 SINGLE n 1.451 0.0100 1.451 0.0100 +GCR C17 N9 SINGLE n 1.459 0.0116 1.459 0.0116 +GCR C18 C25 SINGLE n 1.520 0.0200 1.520 0.0200 +GCR C21 C27 SINGLE n 1.520 0.0200 1.520 0.0200 +GCR C24 C29 SINGLE n 1.520 0.0200 1.520 0.0200 +GCR C25 C30 SINGLE n 1.521 0.0200 1.521 0.0200 +GCR C27 C32 SINGLE n 1.521 0.0200 1.521 0.0200 +GCR C29 C34 SINGLE n 1.521 0.0200 1.521 0.0200 +GCR C30 N5 SINGLE n 1.455 0.0111 1.455 0.0111 +GCR C32 N6 SINGLE n 1.455 0.0111 1.455 0.0111 +GCR C34 N8 SINGLE n 1.455 0.0111 1.455 0.0111 +GCR C38 O18 SINGLE n 1.419 0.0157 1.419 0.0157 +GCR N5 O10 SINGLE n 1.298 0.0200 1.298 0.0200 +GCR N6 O11 SINGLE n 1.298 0.0200 1.298 0.0200 +GCR N8 O14 SINGLE n 1.298 0.0200 1.298 0.0200 +GCR C10 H10 SINGLE n 1.092 0.0100 0.995 0.0153 +GCR C11 H11 SINGLE n 1.092 0.0100 0.999 0.0200 +GCR C13 H13 SINGLE n 1.092 0.0100 0.995 0.0153 +GCR C14 H141 SINGLE n 1.092 0.0100 0.982 0.0200 +GCR C14 H142 SINGLE n 1.092 0.0100 0.982 0.0200 +GCR C16 H16 SINGLE n 1.092 0.0100 0.995 0.0153 +GCR C17 H171 SINGLE n 1.092 0.0100 0.982 0.0200 +GCR C17 H172 SINGLE n 1.092 0.0100 0.982 0.0200 +GCR C18 H181 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C18 H182 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C21 H211 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C21 H212 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C24 H241 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C24 H242 SINGLE n 1.092 0.0100 0.980 0.0200 +GCR C25 H251 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C25 H252 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C27 H271 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C27 H272 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C29 H291 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C29 H292 SINGLE n 1.092 0.0100 0.982 0.0161 +GCR C30 H301 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C30 H302 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C32 H321 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C32 H322 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C34 H341 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C34 H342 SINGLE n 1.092 0.0100 0.965 0.0200 +GCR C35 H351 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C35 H352 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C35 H353 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C36 H361 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C36 H362 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C36 H363 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C37 H371 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C37 H372 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C37 H373 SINGLE n 1.092 0.0100 0.969 0.0173 +GCR C38 H381 SINGLE n 1.092 0.0100 0.983 0.0200 +GCR C38 H382 SINGLE n 1.092 0.0100 0.983 0.0200 +GCR N1 HN1 SINGLE n 1.013 0.0120 0.872 0.0200 +GCR N2 HN2 SINGLE n 1.013 0.0120 0.872 0.0200 +GCR N3 HN3 SINGLE n 1.013 0.0120 0.872 0.0200 +GCR N4 HN4 SINGLE n 1.013 0.0120 0.872 0.0200 +GCR N7 HN7 SINGLE n 1.013 0.0120 0.885 0.0200 +GCR N9 HN9 SINGLE n 1.013 0.0120 0.885 0.0200 +GCR O18 H18 SINGLE n 0.972 0.0180 0.846 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GCR GA O3 C3 109.47 5.0 +GCR GA O6 C6 109.47 5.0 +GCR GA O8 C9 109.47 5.0 +GCR GA O10 N5 109.47 5.0 +GCR GA O11 N6 109.47 5.0 +GCR GA O14 N8 109.47 5.0 +GCR C10 C1 N7 116.969 1.50 +GCR C10 C1 O1 120.287 1.57 +GCR N7 C1 O1 122.744 1.50 +GCR C11 C2 N9 116.387 2.13 +GCR C11 C2 O2 120.615 1.77 +GCR N9 C2 O2 122.998 1.50 +GCR C36 C3 N5 115.369 3.00 +GCR C36 C3 O3 122.227 1.50 +GCR N5 C3 O3 122.404 1.73 +GCR C13 C4 N1 116.628 2.03 +GCR C13 C4 O4 120.475 1.57 +GCR N1 C4 O4 122.897 1.50 +GCR C14 C5 N2 115.555 2.01 +GCR C14 C5 O5 120.941 1.56 +GCR N2 C5 O5 123.504 1.50 +GCR C35 C6 N6 115.369 3.00 +GCR C35 C6 O6 122.227 1.50 +GCR N6 C6 O6 122.404 1.73 +GCR C16 C7 N3 116.628 2.03 +GCR C16 C7 O7 120.475 1.57 +GCR N3 C7 O7 122.897 1.50 +GCR C17 C8 N4 115.555 2.01 +GCR C17 C8 O17 120.941 1.56 +GCR N4 C8 O17 123.504 1.50 +GCR C37 C9 N8 115.369 3.00 +GCR C37 C9 O8 122.227 1.50 +GCR N8 C9 O8 122.404 1.73 +GCR C1 C10 C18 110.499 3.00 +GCR C1 C10 N1 111.523 3.00 +GCR C1 C10 H10 107.861 1.50 +GCR C18 C10 N1 110.740 2.58 +GCR C18 C10 H10 108.286 1.50 +GCR N1 C10 H10 107.845 1.50 +GCR C2 C11 C38 110.313 2.56 +GCR C2 C11 N2 111.760 3.00 +GCR C2 C11 H11 108.157 1.50 +GCR C38 C11 N2 111.304 2.34 +GCR C38 C11 H11 108.781 1.50 +GCR N2 C11 H11 107.119 1.50 +GCR C4 C13 C21 110.499 3.00 +GCR C4 C13 N3 111.523 3.00 +GCR C4 C13 H13 107.861 1.50 +GCR C21 C13 N3 110.740 2.58 +GCR C21 C13 H13 108.286 1.50 +GCR N3 C13 H13 107.845 1.50 +GCR C5 C14 N7 112.031 3.00 +GCR C5 C14 H141 108.839 1.76 +GCR C5 C14 H142 108.839 1.76 +GCR N7 C14 H141 109.295 1.50 +GCR N7 C14 H142 109.295 1.50 +GCR H141 C14 H142 107.977 1.96 +GCR C7 C16 C24 110.499 3.00 +GCR C7 C16 N4 111.523 3.00 +GCR C7 C16 H16 107.861 1.50 +GCR C24 C16 N4 110.740 2.58 +GCR C24 C16 H16 108.286 1.50 +GCR N4 C16 H16 107.845 1.50 +GCR C8 C17 N9 112.031 3.00 +GCR C8 C17 H171 108.839 1.76 +GCR C8 C17 H172 108.839 1.76 +GCR N9 C17 H171 109.295 1.50 +GCR N9 C17 H172 109.295 1.50 +GCR H171 C17 H172 107.977 1.96 +GCR C10 C18 C25 113.119 3.00 +GCR C10 C18 H181 108.732 1.50 +GCR C10 C18 H182 108.732 1.50 +GCR C25 C18 H181 108.721 1.50 +GCR C25 C18 H182 108.721 1.50 +GCR H181 C18 H182 107.655 1.50 +GCR C13 C21 C27 113.119 3.00 +GCR C13 C21 H211 108.732 1.50 +GCR C13 C21 H212 108.732 1.50 +GCR C27 C21 H211 108.721 1.50 +GCR C27 C21 H212 108.721 1.50 +GCR H211 C21 H212 107.655 1.50 +GCR C16 C24 C29 113.119 3.00 +GCR C16 C24 H241 108.732 1.50 +GCR C16 C24 H242 108.732 1.50 +GCR C29 C24 H241 108.721 1.50 +GCR C29 C24 H242 108.721 1.50 +GCR H241 C24 H242 107.655 1.50 +GCR C18 C25 C30 114.822 3.00 +GCR C18 C25 H251 109.216 1.64 +GCR C18 C25 H252 109.216 1.64 +GCR C30 C25 H251 108.518 1.50 +GCR C30 C25 H252 108.518 1.50 +GCR H251 C25 H252 107.958 2.23 +GCR C21 C27 C32 114.822 3.00 +GCR C21 C27 H271 109.216 1.64 +GCR C21 C27 H272 109.216 1.64 +GCR C32 C27 H271 108.518 1.50 +GCR C32 C27 H272 108.518 1.50 +GCR H271 C27 H272 107.958 2.23 +GCR C24 C29 C34 114.822 3.00 +GCR C24 C29 H291 109.216 1.64 +GCR C24 C29 H292 109.216 1.64 +GCR C34 C29 H291 108.518 1.50 +GCR C34 C29 H292 108.518 1.50 +GCR H291 C29 H292 107.958 2.23 +GCR C25 C30 N5 112.266 2.83 +GCR C25 C30 H301 109.148 1.50 +GCR C25 C30 H302 109.148 1.50 +GCR N5 C30 H301 109.678 1.50 +GCR N5 C30 H302 109.678 1.50 +GCR H301 C30 H302 108.421 1.50 +GCR C27 C32 N6 112.266 2.83 +GCR C27 C32 H321 109.148 1.50 +GCR C27 C32 H322 109.148 1.50 +GCR N6 C32 H321 109.678 1.50 +GCR N6 C32 H322 109.678 1.50 +GCR H321 C32 H322 108.421 1.50 +GCR C29 C34 N8 112.266 2.83 +GCR C29 C34 H341 109.148 1.50 +GCR C29 C34 H342 109.148 1.50 +GCR N8 C34 H341 109.678 1.50 +GCR N8 C34 H342 109.678 1.50 +GCR H341 C34 H342 108.421 1.50 +GCR C6 C35 H351 109.439 1.50 +GCR C6 C35 H352 109.439 1.50 +GCR C6 C35 H353 109.439 1.50 +GCR H351 C35 H352 109.363 2.66 +GCR H351 C35 H353 109.363 2.66 +GCR H352 C35 H353 109.363 2.66 +GCR C3 C36 H361 109.439 1.50 +GCR C3 C36 H362 109.439 1.50 +GCR C3 C36 H363 109.439 1.50 +GCR H361 C36 H362 109.363 2.66 +GCR H361 C36 H363 109.363 2.66 +GCR H362 C36 H363 109.363 2.66 +GCR C9 C37 H371 109.439 1.50 +GCR C9 C37 H372 109.439 1.50 +GCR C9 C37 H373 109.439 1.50 +GCR H371 C37 H372 109.363 2.66 +GCR H371 C37 H373 109.363 2.66 +GCR H372 C37 H373 109.363 2.66 +GCR C11 C38 O18 111.184 3.00 +GCR C11 C38 H381 109.427 1.50 +GCR C11 C38 H382 109.427 1.50 +GCR O18 C38 H381 109.353 1.50 +GCR O18 C38 H382 109.353 1.50 +GCR H381 C38 H382 108.095 1.88 +GCR C4 N1 C10 121.281 2.58 +GCR C4 N1 HN1 119.282 3.00 +GCR C10 N1 HN1 119.437 1.59 +GCR C5 N2 C11 122.237 2.97 +GCR C5 N2 HN2 119.511 3.00 +GCR C11 N2 HN2 118.252 3.00 +GCR C7 N3 C13 121.281 2.58 +GCR C7 N3 HN3 119.282 3.00 +GCR C13 N3 HN3 119.437 1.59 +GCR C8 N4 C16 122.368 1.50 +GCR C8 N4 HN4 118.679 3.00 +GCR C16 N4 HN4 118.954 1.59 +GCR C3 N5 C30 122.479 3.00 +GCR C3 N5 O10 122.663 1.50 +GCR C30 N5 O10 114.858 2.93 +GCR C6 N6 C32 122.479 3.00 +GCR C6 N6 O11 122.663 1.50 +GCR C32 N6 O11 114.858 2.93 +GCR C1 N7 C14 121.533 3.00 +GCR C1 N7 HN7 118.820 3.00 +GCR C14 N7 HN7 119.647 3.00 +GCR C9 N8 C34 122.479 3.00 +GCR C9 N8 O14 122.663 1.50 +GCR C34 N8 O14 114.858 2.93 +GCR C2 N9 C17 121.533 3.00 +GCR C2 N9 HN9 118.820 3.00 +GCR C17 N9 HN9 119.647 3.00 +GCR C38 O18 H18 108.539 3.00 +GCR O3 GA O6 120.0 5.0 +GCR O3 GA O8 90.0 5.0 +GCR O3 GA O11 90.0 5.0 +GCR O3 GA O14 120.0 5.0 +GCR O6 GA O8 90.0 5.0 +GCR O6 GA O11 90.0 5.0 +GCR O6 GA O14 120.0 5.0 +GCR O8 GA O11 180.0 5.0 +GCR O8 GA O14 90.0 5.0 +GCR O11 GA O14 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GCR sp2_sp2_1 C10 C1 N7 C14 180.000 5.0 2 +GCR sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 +GCR sp3_sp3_1 C2 C11 C38 O18 180.000 10.0 3 +GCR sp2_sp3_2 C5 N2 C11 C2 0.000 20.0 6 +GCR sp3_sp3_2 C4 C13 C21 C27 180.000 10.0 3 +GCR sp2_sp3_3 C7 N3 C13 C4 0.000 20.0 6 +GCR sp2_sp3_4 C1 N7 C14 C5 120.000 20.0 6 +GCR sp3_sp3_3 C7 C16 C24 C29 180.000 10.0 3 +GCR sp2_sp3_5 C8 N4 C16 C7 0.000 20.0 6 +GCR sp2_sp3_6 C2 N9 C17 C8 120.000 20.0 6 +GCR sp3_sp3_4 C10 C18 C25 C30 180.000 10.0 3 +GCR sp3_sp3_5 C13 C21 C27 C32 180.000 10.0 3 +GCR sp3_sp3_6 C16 C24 C29 C34 180.000 10.0 3 +GCR sp3_sp3_7 C18 C25 C30 N5 180.000 10.0 3 +GCR sp3_sp3_8 C21 C27 C32 N6 180.000 10.0 3 +GCR sp2_sp3_7 N9 C2 C11 C38 0.000 20.0 6 +GCR sp2_sp2_2 C11 C2 N9 C17 180.000 5.0 2 +GCR sp3_sp3_9 C24 C29 C34 N8 180.000 10.0 3 +GCR sp2_sp3_8 C3 N5 C30 C25 120.000 20.0 6 +GCR sp2_sp3_9 C6 N6 C32 C27 120.000 20.0 6 +GCR sp2_sp3_10 C9 N8 C34 C29 120.000 20.0 6 +GCR sp3_sp3_10 C11 C38 O18 H18 180.000 10.0 3 +GCR sp2_sp3_11 N5 C3 C36 H361 0.000 20.0 6 +GCR sp2_sp2_3 C36 C3 N5 C30 180.000 5.0 2 +GCR sp2_sp3_12 N1 C4 C13 C21 0.000 20.0 6 +GCR sp2_sp2_4 C13 C4 N1 C10 180.000 5.0 2 +GCR sp2_sp3_13 N2 C5 C14 N7 120.000 20.0 6 +GCR sp2_sp2_5 C14 C5 N2 C11 180.000 5.0 2 +GCR sp2_sp3_14 N6 C6 C35 H351 0.000 20.0 6 +GCR sp2_sp2_6 C35 C6 N6 C32 180.000 5.0 2 +GCR sp2_sp3_15 N3 C7 C16 C24 0.000 20.0 6 +GCR sp2_sp2_7 C16 C7 N3 C13 180.000 5.0 2 +GCR sp2_sp3_16 N4 C8 C17 N9 120.000 20.0 6 +GCR sp2_sp2_8 C17 C8 N4 C16 180.000 5.0 2 +GCR sp2_sp3_17 N8 C9 C37 H371 0.000 20.0 6 +GCR sp2_sp2_9 C37 C9 N8 C34 180.000 5.0 2 +GCR sp3_sp3_11 C1 C10 C18 C25 180.000 10.0 3 +GCR sp2_sp3_18 C4 N1 C10 C1 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GCR chir_1 C10 N1 C1 C18 negative +GCR chir_2 C11 N2 C2 C38 positive +GCR chir_3 C13 N3 C4 C21 positive +GCR chir_4 C16 N4 C7 C24 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GCR plan-1 C1 0.020 +GCR plan-1 C10 0.020 +GCR plan-1 N7 0.020 +GCR plan-1 O1 0.020 +GCR plan-2 C11 0.020 +GCR plan-2 C2 0.020 +GCR plan-2 N9 0.020 +GCR plan-2 O2 0.020 +GCR plan-3 C3 0.020 +GCR plan-3 C36 0.020 +GCR plan-3 N5 0.020 +GCR plan-3 O3 0.020 +GCR plan-4 C13 0.020 +GCR plan-4 C4 0.020 +GCR plan-4 N1 0.020 +GCR plan-4 O4 0.020 +GCR plan-5 C14 0.020 +GCR plan-5 C5 0.020 +GCR plan-5 N2 0.020 +GCR plan-5 O5 0.020 +GCR plan-6 C35 0.020 +GCR plan-6 C6 0.020 +GCR plan-6 N6 0.020 +GCR plan-6 O6 0.020 +GCR plan-7 C16 0.020 +GCR plan-7 C7 0.020 +GCR plan-7 N3 0.020 +GCR plan-7 O7 0.020 +GCR plan-8 C17 0.020 +GCR plan-8 C8 0.020 +GCR plan-8 N4 0.020 +GCR plan-8 O17 0.020 +GCR plan-9 C37 0.020 +GCR plan-9 C9 0.020 +GCR plan-9 N8 0.020 +GCR plan-9 O8 0.020 +GCR plan-10 C10 0.020 +GCR plan-10 C4 0.020 +GCR plan-10 HN1 0.020 +GCR plan-10 N1 0.020 +GCR plan-11 C11 0.020 +GCR plan-11 C5 0.020 +GCR plan-11 HN2 0.020 +GCR plan-11 N2 0.020 +GCR plan-12 C13 0.020 +GCR plan-12 C7 0.020 +GCR plan-12 HN3 0.020 +GCR plan-12 N3 0.020 +GCR plan-13 C16 0.020 +GCR plan-13 C8 0.020 +GCR plan-13 HN4 0.020 +GCR plan-13 N4 0.020 +GCR plan-14 C3 0.020 +GCR plan-14 C30 0.020 +GCR plan-14 N5 0.020 +GCR plan-14 O10 0.020 +GCR plan-15 C32 0.020 +GCR plan-15 C6 0.020 +GCR plan-15 N6 0.020 +GCR plan-15 O11 0.020 +GCR plan-16 C1 0.020 +GCR plan-16 C14 0.020 +GCR plan-16 HN7 0.020 +GCR plan-16 N7 0.020 +GCR plan-17 C34 0.020 +GCR plan-17 C9 0.020 +GCR plan-17 N8 0.020 +GCR plan-17 O14 0.020 +GCR plan-18 C17 0.020 +GCR plan-18 C2 0.020 +GCR plan-18 HN9 0.020 +GCR plan-18 N9 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GCR acedrg 311 'dictionary generator' +GCR 'acedrg_database' 12 'data source' +GCR rdkit 2019.09.1 'Chemoinformatics tool' +GCR servalcat 0.4.95 'optimization tool' +GCR metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GIX.cif b/g/GIX.cif index 627db89b23..9e2a78fc9e 100644 --- a/g/GIX.cif +++ b/g/GIX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GIX GIX "PROTOPORPHYRIN IX CONTAINING GA" NON-POLYMER 72 42 . data_comp_GIX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GIX GA GA GA GA 2.00 8.902 -18.932 -2.006 -GIX NA NA N NRD5 -1 8.500 -20.207 -3.593 -GIX NB NB N NRD5 0 8.439 -17.321 -3.216 -GIX NC NC N NRD5 -1 9.332 -17.644 -0.411 -GIX ND ND N NRD5 0 9.435 -20.559 -0.822 -GIX C1A C1A C CR5 0 8.427 -21.557 -3.519 -GIX O1A O1A O OC -1 5.554 -24.325 -6.991 -GIX C1B C1B C CR5 0 8.353 -17.326 -4.567 -GIX C1C C1C C CR5 0 9.132 -16.306 -0.400 -GIX C1D C1D C CR5 0 9.942 -20.514 0.435 -GIX O1D O1D O OC -1 11.523 -25.796 1.425 -GIX C2A C2A C CR5 0 8.261 -22.063 -4.793 -GIX O2A O2A O O 0 5.044 -22.652 -5.646 -GIX C2B C2B C CR5 0 8.257 -16.016 -5.033 -GIX C2C C2C C CR5 0 9.757 -15.755 0.714 -GIX C2D C2D C CR5 0 9.880 -21.772 0.987 -GIX O2D O2D O O 0 12.474 -24.312 0.098 -GIX C3A C3A C CR5 0 8.202 -20.997 -5.652 -GIX C3B C3B C CR5 0 8.310 -15.155 -3.903 -GIX C3C C3C C CR5 0 10.316 -16.816 1.465 -GIX C3D C3D C CR5 0 9.362 -22.610 0.037 -GIX C4A C4A C CR5 0 8.357 -19.858 -4.897 -GIX C4B C4B C CR5 0 8.354 -16.000 -2.797 -GIX C4C C4C C CR5 0 10.070 -17.969 0.721 -GIX C4D C4D C CR5 0 9.088 -21.844 -1.080 -GIX CAA CAA C CH2 0 8.155 -23.524 -5.150 -GIX CAB CAB C C1 0 8.214 -13.674 -3.824 -GIX CAC CAC C C1 0 11.096 -16.626 2.712 -GIX CAD CAD C CH2 0 9.125 -24.093 0.174 -GIX CBA CBA C CH2 0 6.771 -24.138 -4.951 -GIX CBB CBB C C2 0 8.605 -12.719 -4.635 -GIX CBC CBC C C2 0 12.121 -17.285 3.197 -GIX CBD CBD C CH2 0 10.237 -24.967 -0.401 -GIX CGA CGA C C 0 5.707 -23.669 -5.939 -GIX CGD CGD C C 0 11.510 -25.030 0.439 -GIX CHA CHA C C1 0 8.559 -22.268 -2.313 -GIX CHB CHB C C1 0 8.360 -18.515 -5.323 -GIX CHC CHC C C1 0 8.463 -15.634 -1.434 -GIX CHD CHD C C1 0 10.381 -19.317 1.032 -GIX CMA CMA C CH3 0 8.017 -21.068 -7.147 -GIX CMB CMB C CH3 0 8.149 -15.589 -6.471 -GIX CMC CMC C CH3 0 9.817 -14.301 1.097 -GIX CMD CMD C CH3 0 10.321 -22.183 2.369 -GIX HAA HAA H H 0 8.798 -24.032 -4.608 -GIX HAAA HAAA H H 0 8.423 -23.658 -6.085 -GIX HAB HAB H H 0 7.892 -13.333 -3.004 -GIX HAC HAC H H 0 10.890 -15.853 3.213 -GIX HAD HAD H H 0 8.284 -24.325 -0.278 -GIX HADA HADA H H 0 9.000 -24.326 1.118 -GIX HBA HBA H H 0 6.463 -23.930 -4.039 -GIX HBAA HBAA H H 0 6.849 -25.118 -5.019 -GIX HBB HBB H H 0 8.471 -11.817 -4.396 -GIX HBBA HBBA H H 0 9.005 -12.931 -5.461 -GIX HBC HBC H H 0 12.514 -17.010 4.009 -GIX HBCA HBCA H H 0 12.457 -18.039 2.744 -GIX HBD HBD H H 0 10.471 -24.631 -1.297 -GIX HBDA HBDA H H 0 9.892 -25.883 -0.512 -GIX HHA HHA H H 0 8.326 -23.184 -2.361 -GIX HHB HHB H H 0 8.328 -18.392 -6.261 -GIX HHC HHC H H 0 8.183 -14.753 -1.233 -GIX HHD HHD H H 0 10.893 -19.426 1.818 -GIX HMA HMA H H 0 7.594 -20.256 -7.468 -GIX HMAA HMAA H H 0 7.453 -21.823 -7.378 -GIX HMAB HMAB H H 0 8.882 -21.171 -7.576 -GIX HMB HMB H H 0 7.691 -14.735 -6.527 -GIX HMBA HMBA H H 0 7.645 -16.247 -6.975 -GIX HMBB HMBB H H 0 9.038 -15.503 -6.853 -GIX HMC HMC H H 0 9.674 -14.206 2.053 -GIX HMCA HMCA H H 0 9.130 -13.801 0.630 -GIX HMCB HMCB H H 0 10.688 -13.940 0.866 -GIX HMD HMD H H 0 9.645 -22.749 2.775 -GIX HMDA HMDA H H 0 10.449 -21.401 2.928 -GIX HMDB HMDB H H 0 11.156 -22.674 2.310 +GIX GA GA GA GA 2.00 9.000 -18.975 -2.143 +GIX NA NA N NRD5 -1 9.656 -20.544 -3.383 +GIX NB NB N NRD5 1 9.746 -17.574 -3.538 +GIX NC NC N NRD5 -1 8.330 -17.402 -0.901 +GIX ND ND N NRD5 1 8.238 -20.386 -0.759 +GIX C1A C1A C CR5 0 9.516 -21.870 -3.135 +GIX O1A O1A O OC -1 8.870 -24.703 -7.200 +GIX C1B C1B C CR5 0 10.347 -17.856 -4.717 +GIX C1C C1C C CR5 0 8.449 -16.077 -1.153 +GIX C1D C1D C CR5 0 7.605 -20.118 0.413 +GIX O1D O1D O OC -1 8.651 -24.374 3.448 +GIX C2A C2A C CR5 0 10.047 -22.581 -4.195 +GIX O2A O2A O O 0 7.365 -23.427 -6.213 +GIX C2B C2B C CR5 0 10.661 -16.668 -5.378 +GIX C2C C2C C CR5 0 7.831 -15.350 -0.135 +GIX C2D C2D C CR5 0 7.281 -21.306 1.031 +GIX O2D O2D O O 0 10.204 -23.110 2.521 +GIX C3A C3A C CR5 0 10.517 -21.670 -5.101 +GIX C3B C3B C CR5 0 10.218 -15.589 -4.563 +GIX C3C C3C C CR5 0 7.290 -16.280 0.795 +GIX C3D C3D C CR5 0 7.728 -22.319 0.225 +GIX C4A C4A C CR5 0 10.277 -20.417 -4.584 +GIX C4B C4B C CR5 0 9.677 -16.191 -3.426 +GIX C4C C4C C CR5 0 7.640 -17.536 0.298 +GIX C4D C4D C CR5 0 8.318 -21.734 -0.880 +GIX CAA CAA C CH2 0 10.089 -24.084 -4.321 +GIX CAB CAB C C1 0 10.312 -14.110 -4.769 +GIX CAC CAC C C1 0 6.552 -16.057 2.076 +GIX CAD CAD C CH2 0 7.611 -23.800 0.484 +GIX CBA CBA C CH2 0 8.797 -24.728 -4.819 +GIX CBB CBB C C2 0 10.942 -13.326 -5.619 +GIX CBC CBC C C2 0 6.345 -15.018 2.857 +GIX CBD CBD C CH2 0 8.861 -24.448 1.076 +GIX CGA CGA C C 0 8.306 -24.249 -6.183 +GIX CGD CGD C C 0 9.271 -23.938 2.455 +GIX CHA CHA C C1 0 8.912 -22.385 -1.976 +GIX CHB CHB C C1 0 10.590 -19.172 -5.159 +GIX CHC CHC C C1 0 9.097 -15.561 -2.292 +GIX CHD CHD C C1 0 7.351 -18.808 0.863 +GIX CMA CMA C CH3 0 11.186 -21.992 -6.414 +GIX CMB CMB C CH3 0 11.321 -16.544 -6.725 +GIX CMC CMC C CH3 0 7.720 -13.851 -0.052 +GIX CMD CMD C CH3 0 6.580 -21.482 2.354 +GIX HAA HAA H H 0 10.309 -24.471 -3.445 +GIX HAAA HAAA H H 0 10.819 -24.346 -4.921 +GIX HAB HAB H H 0 9.790 -13.593 -4.176 +GIX HAC HAC H H 0 6.098 -16.814 2.411 +GIX HAD HAD H H 0 7.398 -24.256 -0.360 +GIX HADA HADA H H 0 6.854 -23.978 1.082 +GIX HBA HBA H H 0 8.087 -24.561 -4.157 +GIX HBAA HBAA H H 0 8.931 -25.703 -4.864 +GIX HBB HBB H H 0 10.819 -12.393 -5.572 +GIX HBBA HBBA H H 0 11.534 -13.688 -6.255 +GIX HBC HBC H H 0 5.795 -15.108 3.618 +GIX HBCA HBCA H H 0 6.765 -14.194 2.678 +GIX HBD HBD H H 0 9.612 -24.305 0.455 +GIX HBDA HBDA H H 0 8.712 -25.420 1.137 +GIX HHA HHA H H 0 8.910 -23.329 -1.921 +GIX HHB HHB H H 0 11.065 -19.229 -5.974 +GIX HHC HHC H H 0 9.195 -14.621 -2.288 +GIX HHD HHD H H 0 6.927 -18.763 1.706 +GIX HMA HMA H H 0 11.031 -21.277 -7.050 +GIX HMAA HMAA H H 0 10.823 -22.814 -6.780 +GIX HMAB HMAB H H 0 12.141 -22.097 -6.274 +GIX HMB HMB H H 0 10.975 -15.765 -7.187 +GIX HMBA HMBA H H 0 11.136 -17.329 -7.262 +GIX HMBB HMBB H H 0 12.281 -16.450 -6.610 +GIX HMC HMC H H 0 6.896 -13.608 0.398 +GIX HMCA HMCA H H 0 7.710 -13.467 -0.943 +GIX HMCB HMCB H H 0 8.475 -13.496 0.444 +GIX HMD HMD H H 0 5.947 -22.215 2.301 +GIX HMDA HMDA H H 0 6.095 -20.675 2.588 +GIX HMDB HMDB H H 0 7.234 -21.673 3.046 loop_ _chem_comp_acedrg.comp_id @@ -182,10 +181,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GIX GA NA SING n 1.93 0.2 1.93 0.2 -GIX GA NB SING n 1.93 0.2 1.93 0.2 -GIX GA NC SING n 1.93 0.2 1.93 0.2 -GIX GA ND SING n 1.93 0.2 1.93 0.2 +GIX GA NA SINGLE n 1.93 0.2 1.93 0.2 +GIX GA NB SINGLE n 1.93 0.2 1.93 0.2 +GIX GA NC SINGLE n 1.93 0.2 1.93 0.2 +GIX GA ND SINGLE n 1.93 0.2 1.93 0.2 GIX NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 GIX NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 GIX NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 @@ -270,142 +269,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GIX C1A NA C4A 105.249 3.00 -GIX C1B NB C4B 105.796 3.00 -GIX C1C NC C4C 105.796 3.00 -GIX C1D ND C4D 105.249 3.00 -GIX NA C1A C2A 108.743 1.50 -GIX NA C1A CHA 122.751 3.00 -GIX C2A C1A CHA 128.506 3.00 -GIX NB C1B C2B 109.291 1.50 -GIX NB C1B CHB 122.477 3.00 -GIX C2B C1B CHB 128.232 3.00 -GIX NC C1C C2C 109.291 1.50 -GIX NC C1C CHC 122.477 3.00 -GIX C2C C1C CHC 128.232 3.00 -GIX ND C1D C2D 108.743 1.50 -GIX ND C1D CHD 122.751 3.00 -GIX C2D C1D CHD 128.506 3.00 -GIX C1A C2A C3A 108.632 3.00 -GIX C1A C2A CAA 125.377 3.00 -GIX C3A C2A CAA 125.990 1.50 -GIX C1B C2B C3B 108.186 3.00 -GIX C1B C2B CMB 126.778 1.50 -GIX C3B C2B CMB 125.036 3.00 -GIX C1C C2C C3C 108.186 3.00 -GIX C1C C2C CMC 126.778 1.50 -GIX C3C C2C CMC 125.036 3.00 -GIX C1D C2D C3D 108.632 3.00 -GIX C1D C2D CMD 126.624 1.50 -GIX C3D C2D CMD 124.744 3.00 -GIX C2A C3A C4A 108.632 3.00 -GIX C2A C3A CMA 124.744 3.00 -GIX C4A C3A CMA 126.624 1.50 -GIX C2B C3B C4B 107.432 3.00 -GIX C2B C3B CAB 125.770 3.00 -GIX C4B C3B CAB 126.798 3.00 -GIX C2C C3C C4C 107.432 3.00 -GIX C2C C3C CAC 125.770 3.00 -GIX C4C C3C CAC 126.798 3.00 -GIX C2D C3D C4D 108.632 3.00 -GIX C2D C3D CAD 125.990 1.50 -GIX C4D C3D CAD 125.377 3.00 -GIX NA C4A C3A 108.743 1.50 -GIX NA C4A CHB 122.751 3.00 -GIX C3A C4A CHB 128.506 3.00 -GIX NB C4B C3B 109.294 2.29 -GIX NB C4B CHC 121.757 3.00 -GIX C3B C4B CHC 128.949 3.00 -GIX NC C4C C3C 109.294 2.29 -GIX NC C4C CHD 121.757 3.00 -GIX C3C C4C CHD 128.949 3.00 -GIX ND C4D C3D 108.743 1.50 -GIX ND C4D CHA 122.751 3.00 -GIX C3D C4D CHA 128.506 3.00 -GIX C2A CAA CBA 113.932 3.00 -GIX C2A CAA HAA 109.001 1.50 -GIX C2A CAA HAAA 109.001 1.50 -GIX CBA CAA HAA 108.631 1.50 -GIX CBA CAA HAAA 108.631 1.50 -GIX HAA CAA HAAA 107.419 2.31 -GIX C3B CAB CBB 127.109 3.00 -GIX C3B CAB HAB 116.019 1.61 -GIX CBB CAB HAB 116.872 2.59 -GIX C3C CAC CBC 127.109 3.00 -GIX C3C CAC HAC 116.019 1.61 -GIX CBC CAC HAC 116.872 2.59 -GIX C3D CAD CBD 113.932 3.00 -GIX C3D CAD HAD 109.001 1.50 -GIX C3D CAD HADA 109.001 1.50 -GIX CBD CAD HAD 108.631 1.50 -GIX CBD CAD HADA 108.631 1.50 -GIX HAD CAD HADA 107.419 2.31 -GIX CAA CBA CGA 114.716 3.00 -GIX CAA CBA HBA 108.790 1.50 -GIX CAA CBA HBAA 108.790 1.50 -GIX CGA CBA HBA 108.586 1.50 -GIX CGA CBA HBAA 108.586 1.50 -GIX HBA CBA HBAA 107.505 1.50 -GIX CAB CBB HBB 119.970 1.50 -GIX CAB CBB HBBA 119.970 1.50 -GIX HBB CBB HBBA 120.061 1.50 -GIX CAC CBC HBC 119.970 1.50 -GIX CAC CBC HBCA 119.970 1.50 -GIX HBC CBC HBCA 120.061 1.50 -GIX CAD CBD CGD 114.716 3.00 -GIX CAD CBD HBD 108.790 1.50 -GIX CAD CBD HBDA 108.790 1.50 -GIX CGD CBD HBD 108.586 1.50 -GIX CGD CBD HBDA 108.586 1.50 -GIX HBD CBD HBDA 107.505 1.50 -GIX O1A CGA O2A 124.063 1.82 -GIX O1A CGA CBA 117.968 3.00 -GIX O2A CGA CBA 117.968 3.00 -GIX O1D CGD O2D 124.063 1.82 -GIX O1D CGD CBD 117.968 3.00 -GIX O2D CGD CBD 117.968 3.00 -GIX C1A CHA C4D 124.237 3.00 -GIX C1A CHA HHA 117.882 3.00 -GIX C4D CHA HHA 117.882 3.00 -GIX C1B CHB C4A 124.237 3.00 -GIX C1B CHB HHB 117.882 3.00 -GIX C4A CHB HHB 117.882 3.00 -GIX C1C CHC C4B 124.237 3.00 -GIX C1C CHC HHC 117.882 3.00 -GIX C4B CHC HHC 117.882 3.00 -GIX C1D CHD C4C 124.237 3.00 -GIX C1D CHD HHD 117.882 3.00 -GIX C4C CHD HHD 117.882 3.00 -GIX C3A CMA HMA 109.572 1.50 -GIX C3A CMA HMAA 109.572 1.50 -GIX C3A CMA HMAB 109.572 1.50 -GIX HMA CMA HMAA 109.322 1.87 -GIX HMA CMA HMAB 109.322 1.87 -GIX HMAA CMA HMAB 109.322 1.87 -GIX C2B CMB HMB 109.572 1.50 -GIX C2B CMB HMBA 109.572 1.50 -GIX C2B CMB HMBB 109.572 1.50 -GIX HMB CMB HMBA 109.322 1.87 -GIX HMB CMB HMBB 109.322 1.87 -GIX HMBA CMB HMBB 109.322 1.87 -GIX C2C CMC HMC 109.572 1.50 -GIX C2C CMC HMCA 109.572 1.50 -GIX C2C CMC HMCB 109.572 1.50 -GIX HMC CMC HMCA 109.322 1.87 -GIX HMC CMC HMCB 109.322 1.87 -GIX HMCA CMC HMCB 109.322 1.87 -GIX C2D CMD HMD 109.572 1.50 -GIX C2D CMD HMDA 109.572 1.50 -GIX C2D CMD HMDB 109.572 1.50 -GIX HMD CMD HMDA 109.322 1.87 -GIX HMD CMD HMDB 109.322 1.87 -GIX HMDA CMD HMDB 109.322 1.87 -GIX NA GA ND 90.0 5.0 -GIX NA GA NB 90.0 5.0 -GIX NA GA NC 180.0 5.0 -GIX ND GA NB 180.0 5.0 -GIX ND GA NC 90.0 5.0 -GIX NB GA NC 90.0 5.0 +GIX GA NA C1A 127.3755 5.0 +GIX GA NA C4A 127.3755 5.0 +GIX GA NB C1B 127.1020 5.0 +GIX GA NB C4B 127.1020 5.0 +GIX GA NC C1C 127.1020 5.0 +GIX GA NC C4C 127.1020 5.0 +GIX GA ND C1D 127.3755 5.0 +GIX GA ND C4D 127.3755 5.0 +GIX C1A NA C4A 105.249 3.00 +GIX C1B NB C4B 105.796 3.00 +GIX C1C NC C4C 105.796 3.00 +GIX C1D ND C4D 105.249 3.00 +GIX NA C1A C2A 108.743 1.50 +GIX NA C1A CHA 122.751 3.00 +GIX C2A C1A CHA 128.506 3.00 +GIX NB C1B C2B 109.291 1.50 +GIX NB C1B CHB 122.477 3.00 +GIX C2B C1B CHB 128.232 3.00 +GIX NC C1C C2C 109.291 1.50 +GIX NC C1C CHC 122.477 3.00 +GIX C2C C1C CHC 128.232 3.00 +GIX ND C1D C2D 108.743 1.50 +GIX ND C1D CHD 122.751 3.00 +GIX C2D C1D CHD 128.506 3.00 +GIX C1A C2A C3A 108.632 3.00 +GIX C1A C2A CAA 125.377 3.00 +GIX C3A C2A CAA 125.990 1.50 +GIX C1B C2B C3B 108.186 3.00 +GIX C1B C2B CMB 126.778 1.50 +GIX C3B C2B CMB 125.036 3.00 +GIX C1C C2C C3C 108.186 3.00 +GIX C1C C2C CMC 126.778 1.50 +GIX C3C C2C CMC 125.036 3.00 +GIX C1D C2D C3D 108.632 3.00 +GIX C1D C2D CMD 126.624 1.50 +GIX C3D C2D CMD 124.744 3.00 +GIX C2A C3A C4A 108.632 3.00 +GIX C2A C3A CMA 124.744 3.00 +GIX C4A C3A CMA 126.624 1.50 +GIX C2B C3B C4B 107.432 3.00 +GIX C2B C3B CAB 125.770 3.00 +GIX C4B C3B CAB 126.798 3.00 +GIX C2C C3C C4C 107.432 3.00 +GIX C2C C3C CAC 125.770 3.00 +GIX C4C C3C CAC 126.798 3.00 +GIX C2D C3D C4D 108.632 3.00 +GIX C2D C3D CAD 125.990 1.50 +GIX C4D C3D CAD 125.377 3.00 +GIX NA C4A C3A 108.743 1.50 +GIX NA C4A CHB 122.751 3.00 +GIX C3A C4A CHB 128.506 3.00 +GIX NB C4B C3B 109.294 2.29 +GIX NB C4B CHC 121.757 3.00 +GIX C3B C4B CHC 128.949 3.00 +GIX NC C4C C3C 109.294 2.29 +GIX NC C4C CHD 121.757 3.00 +GIX C3C C4C CHD 128.949 3.00 +GIX ND C4D C3D 108.743 1.50 +GIX ND C4D CHA 122.751 3.00 +GIX C3D C4D CHA 128.506 3.00 +GIX C2A CAA CBA 113.932 3.00 +GIX C2A CAA HAA 109.001 1.50 +GIX C2A CAA HAAA 109.001 1.50 +GIX CBA CAA HAA 108.631 1.50 +GIX CBA CAA HAAA 108.631 1.50 +GIX HAA CAA HAAA 107.419 2.31 +GIX C3B CAB CBB 127.109 3.00 +GIX C3B CAB HAB 116.019 1.61 +GIX CBB CAB HAB 116.872 2.59 +GIX C3C CAC CBC 127.109 3.00 +GIX C3C CAC HAC 116.019 1.61 +GIX CBC CAC HAC 116.872 2.59 +GIX C3D CAD CBD 113.932 3.00 +GIX C3D CAD HAD 109.001 1.50 +GIX C3D CAD HADA 109.001 1.50 +GIX CBD CAD HAD 108.631 1.50 +GIX CBD CAD HADA 108.631 1.50 +GIX HAD CAD HADA 107.419 2.31 +GIX CAA CBA CGA 114.716 3.00 +GIX CAA CBA HBA 108.790 1.50 +GIX CAA CBA HBAA 108.790 1.50 +GIX CGA CBA HBA 108.586 1.50 +GIX CGA CBA HBAA 108.586 1.50 +GIX HBA CBA HBAA 107.505 1.50 +GIX CAB CBB HBB 119.970 1.50 +GIX CAB CBB HBBA 119.970 1.50 +GIX HBB CBB HBBA 120.061 1.50 +GIX CAC CBC HBC 119.970 1.50 +GIX CAC CBC HBCA 119.970 1.50 +GIX HBC CBC HBCA 120.061 1.50 +GIX CAD CBD CGD 114.716 3.00 +GIX CAD CBD HBD 108.790 1.50 +GIX CAD CBD HBDA 108.790 1.50 +GIX CGD CBD HBD 108.586 1.50 +GIX CGD CBD HBDA 108.586 1.50 +GIX HBD CBD HBDA 107.505 1.50 +GIX O1A CGA O2A 124.063 1.82 +GIX O1A CGA CBA 117.968 3.00 +GIX O2A CGA CBA 117.968 3.00 +GIX O1D CGD O2D 124.063 1.82 +GIX O1D CGD CBD 117.968 3.00 +GIX O2D CGD CBD 117.968 3.00 +GIX C1A CHA C4D 124.237 3.00 +GIX C1A CHA HHA 117.882 3.00 +GIX C4D CHA HHA 117.882 3.00 +GIX C1B CHB C4A 124.237 3.00 +GIX C1B CHB HHB 117.882 3.00 +GIX C4A CHB HHB 117.882 3.00 +GIX C1C CHC C4B 124.237 3.00 +GIX C1C CHC HHC 117.882 3.00 +GIX C4B CHC HHC 117.882 3.00 +GIX C1D CHD C4C 124.237 3.00 +GIX C1D CHD HHD 117.882 3.00 +GIX C4C CHD HHD 117.882 3.00 +GIX C3A CMA HMA 109.572 1.50 +GIX C3A CMA HMAA 109.572 1.50 +GIX C3A CMA HMAB 109.572 1.50 +GIX HMA CMA HMAA 109.322 1.87 +GIX HMA CMA HMAB 109.322 1.87 +GIX HMAA CMA HMAB 109.322 1.87 +GIX C2B CMB HMB 109.572 1.50 +GIX C2B CMB HMBA 109.572 1.50 +GIX C2B CMB HMBB 109.572 1.50 +GIX HMB CMB HMBA 109.322 1.87 +GIX HMB CMB HMBB 109.322 1.87 +GIX HMBA CMB HMBB 109.322 1.87 +GIX C2C CMC HMC 109.572 1.50 +GIX C2C CMC HMCA 109.572 1.50 +GIX C2C CMC HMCB 109.572 1.50 +GIX HMC CMC HMCA 109.322 1.87 +GIX HMC CMC HMCB 109.322 1.87 +GIX HMCA CMC HMCB 109.322 1.87 +GIX C2D CMD HMD 109.572 1.50 +GIX C2D CMD HMDA 109.572 1.50 +GIX C2D CMD HMDB 109.572 1.50 +GIX HMD CMD HMDA 109.322 1.87 +GIX HMD CMD HMDB 109.322 1.87 +GIX HMDA CMD HMDB 109.322 1.87 +GIX NA GA ND 90.0 5.0 +GIX NA GA NB 90.0 5.0 +GIX NA GA NC 180.0 5.0 +GIX ND GA NB 180.0 5.0 +GIX ND GA NC 90.0 5.0 +GIX NB GA NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -417,78 +424,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GIX const_57 C3A C4A NA C1A 0.000 0.0 1 -GIX const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -GIX const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -GIX const_10 CAA C2A C3A CMA 0.000 0.0 1 -GIX sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -GIX const_21 C1B C2B C3B C4B 0.000 0.0 1 -GIX const_24 CMB C2B C3B CAB 0.000 0.0 1 -GIX sp2_sp3_7 C1B C2B CMB HMB 150.000 20.0 6 -GIX const_35 C1C C2C C3C C4C 0.000 0.0 1 -GIX const_38 CMC C2C C3C CAC 0.000 0.0 1 -GIX sp2_sp3_13 C1C C2C CMC HMC 150.000 20.0 6 -GIX const_49 C1D C2D C3D C4D 0.000 0.0 1 -GIX const_52 CMD C2D C3D CAD 0.000 0.0 1 -GIX sp2_sp3_19 C1D C2D CMD HMD 150.000 20.0 6 -GIX const_11 C2A C3A C4A NA 0.000 0.0 1 -GIX const_14 CMA C3A C4A CHB 0.000 0.0 1 -GIX sp2_sp3_25 C2A C3A CMA HMA 150.000 20.0 6 -GIX const_25 C2B C3B C4B NB 0.000 0.0 1 -GIX const_28 CAB C3B C4B CHC 0.000 0.0 1 -GIX sp2_sp2_81 C2B C3B CAB CBB 180.000 5.0 2 -GIX sp2_sp2_84 C4B C3B CAB HAB 180.000 5.0 2 -GIX const_39 C2C C3C C4C NC 0.000 0.0 1 -GIX const_42 CAC C3C C4C CHD 0.000 0.0 1 -GIX sp2_sp2_85 C2C C3C CAC CBC 180.000 5.0 2 -GIX sp2_sp2_88 C4C C3C CAC HAC 180.000 5.0 2 -GIX const_53 C2D C3D C4D ND 0.000 0.0 1 -GIX const_56 CAD C3D C4D CHA 0.000 0.0 1 -GIX sp2_sp3_32 C2D C3D CAD CBD -90.000 20.0 6 -GIX const_59 C3B C4B NB C1B 0.000 0.0 1 -GIX const_15 C2B C1B NB C4B 0.000 0.0 1 -GIX sp2_sp2_89 C3A C4A CHB C1B 180.000 5.0 2 -GIX sp2_sp2_92 NA C4A CHB HHB 180.000 5.0 2 -GIX sp2_sp2_93 C3B C4B CHC C1C 180.000 5.0 2 -GIX sp2_sp2_96 NB C4B CHC HHC 180.000 5.0 2 -GIX sp2_sp2_97 C3C C4C CHD C1D 180.000 5.0 2 -GIX sp2_sp2_100 NC C4C CHD HHD 180.000 5.0 2 -GIX sp2_sp2_101 C3D C4D CHA C1A 180.000 5.0 2 -GIX sp2_sp2_104 ND C4D CHA HHA 180.000 5.0 2 -GIX sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -GIX sp2_sp2_105 C3B CAB CBB HBB 180.000 5.0 2 -GIX sp2_sp2_108 HAB CAB CBB HBBA 180.000 5.0 2 -GIX sp2_sp2_109 C3C CAC CBC HBC 180.000 5.0 2 -GIX sp2_sp2_112 HAC CAC CBC HBCA 180.000 5.0 2 -GIX sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -GIX sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 -GIX const_61 C3C C4C NC C1C 0.000 0.0 1 -GIX const_29 C2C C1C NC C4C 0.000 0.0 1 -GIX sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -GIX const_63 C3D C4D ND C1D 0.000 0.0 1 -GIX const_43 C2D C1D ND C4D 0.000 0.0 1 -GIX const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -GIX const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -GIX sp2_sp2_65 C2A C1A CHA C4D 180.000 5.0 2 -GIX sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 -GIX const_17 NB C1B C2B C3B 0.000 0.0 1 -GIX const_20 CHB C1B C2B CMB 0.000 0.0 1 -GIX sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -GIX sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -GIX const_31 NC C1C C2C C3C 0.000 0.0 1 -GIX const_34 CHC C1C C2C CMC 0.000 0.0 1 -GIX sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 -GIX sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 -GIX const_45 ND C1D C2D C3D 0.000 0.0 1 -GIX const_48 CHD C1D C2D CMD 0.000 0.0 1 -GIX sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 -GIX sp2_sp2_80 ND C1D CHD HHD 180.000 5.0 2 +GIX const_0 CHB C4A NA C1A 180.000 0.0 1 +GIX const_1 CHA C1A NA C4A 180.000 0.0 1 +GIX const_2 CAA C2A C3A CMA 0.000 0.0 1 +GIX sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +GIX const_3 CMB C2B C3B CAB 0.000 0.0 1 +GIX sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +GIX const_4 CMC C2C C3C CAC 0.000 0.0 1 +GIX sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +GIX const_5 CMD C2D C3D CAD 0.000 0.0 1 +GIX sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +GIX const_6 CMA C3A C4A CHB 0.000 0.0 1 +GIX sp2_sp3_5 C2A C3A CMA HMA 150.000 20.0 6 +GIX const_7 CAB C3B C4B CHC 0.000 0.0 1 +GIX sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +GIX const_8 CAC C3C C4C CHD 0.000 0.0 1 +GIX sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +GIX const_9 CAD C3D C4D CHA 0.000 0.0 1 +GIX sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +GIX const_10 CHC C4B NB C1B 180.000 0.0 1 +GIX const_11 CHB C1B NB C4B 180.000 0.0 1 +GIX sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +GIX sp2_sp2_4 NB C4B CHC C1C 0.000 5.0 2 +GIX sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +GIX sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +GIX sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +GIX sp2_sp2_7 C3B CAB CBB HBB 180.000 5.0 2 +GIX sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 +GIX sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +GIX sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +GIX const_12 CHD C4C NC C1C 180.000 0.0 1 +GIX const_13 CHC C1C NC C4C 180.000 0.0 1 +GIX sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +GIX const_14 CHA C4D ND C1D 180.000 0.0 1 +GIX const_15 CHD C1D ND C4D 180.000 0.0 1 +GIX const_16 CHA C1A C2A CAA 0.000 0.0 1 +GIX sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +GIX const_17 CHB C1B C2B CMB 0.000 0.0 1 +GIX sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +GIX const_18 CHC C1C C2C CMC 0.000 0.0 1 +GIX sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +GIX const_19 CHD C1D C2D CMD 0.000 0.0 1 +GIX sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +GIX plan-15 GA 0.060 +GIX plan-15 NA 0.060 +GIX plan-15 C1A 0.060 +GIX plan-15 C4A 0.060 +GIX plan-16 GA 0.060 +GIX plan-16 NB 0.060 +GIX plan-16 C1B 0.060 +GIX plan-16 C4B 0.060 +GIX plan-17 GA 0.060 +GIX plan-17 NC 0.060 +GIX plan-17 C1C 0.060 +GIX plan-17 C4C 0.060 +GIX plan-18 GA 0.060 +GIX plan-18 ND 0.060 +GIX plan-18 C1D 0.060 +GIX plan-18 C4D 0.060 GIX plan-1 C1A 0.020 GIX plan-1 C2A 0.020 GIX plan-1 C3A 0.020 @@ -597,14 +596,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GIX acedrg 290 "dictionary generator" -GIX acedrg_database 12 "data source" -GIX rdkit 2019.09.1 "Chemoinformatics tool" -GIX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GIX servalcat 0.4.62 'optimization tool' +GIX acedrg 311 'dictionary generator' +GIX 'acedrg_database' 12 'data source' +GIX rdkit 2019.09.1 'Chemoinformatics tool' +GIX servalcat 0.4.93 'optimization tool' +GIX metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GMV.cif b/g/GMV.cif index 6956fb3cb5..70516693c3 100644 --- a/g/GMV.cif +++ b/g/GMV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GMV GMV "GUANOSINE-5'-PHOSPHOVANADATE" NON-POLYMER 44 28 . data_comp_GMV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GMV VB VB V V 5.00 62.544 1.342 8.539 -GMV O1B O1B O O -1 64.029 1.745 9.107 -GMV O2B O2B O O -1 62.040 1.988 7.118 -GMV O3B O3B O O -1 61.573 0.382 9.450 -GMV O4B O4B O O -1 61.781 2.931 9.483 -GMV PA PA P P 0 62.458 -1.277 6.964 -GMV O1A O1A O O 0 63.073 -1.871 5.704 -GMV O2A O2A O OP -1 61.033 -0.791 6.738 -GMV O3A O3A O OP -1 63.373 -0.234 7.597 -GMV "O5'" O5' O O2 0 62.359 -2.479 8.049 -GMV "C5'" C5' C CH2 0 61.641 -3.701 7.763 -GMV "C4'" C4' C CH1 0 61.832 -4.691 8.894 -GMV "O4'" O4' O O2 0 60.948 -5.808 8.688 -GMV "C3'" C3' C CH1 0 63.238 -5.295 9.057 -GMV "O3'" O3' O OH1 0 63.569 -5.357 10.441 -GMV "C2'" C2' C CH1 0 63.124 -6.677 8.394 -GMV "O2'" O2' O OH1 0 63.996 -7.635 8.983 -GMV "C1'" C1' C CH1 0 61.653 -7.040 8.642 -GMV N9 N9 N NR5 0 61.074 -7.923 7.611 -GMV C8 C8 C CR15 0 60.319 -7.553 6.501 -GMV N7 N7 N NRD5 0 59.963 -8.609 5.784 -GMV C5 C5 C CR56 0 60.502 -9.695 6.438 -GMV C6 C6 C CR6 0 60.444 -11.079 6.124 -GMV O6 O6 O O 0 59.881 -11.628 5.165 -GMV N1 N1 N NR16 0 61.136 -11.840 7.065 -GMV C2 C2 C CR6 0 61.797 -11.339 8.167 -GMV N2 N2 N NH2 0 62.412 -12.228 8.970 -GMV N3 N3 N NRD6 0 61.851 -10.044 8.462 -GMV C4 C4 C CR56 0 61.191 -9.296 7.566 -GMV H1B H1B H H 0 63.979 1.912 9.955 -GMV H2B H2B H H 0 61.174 2.016 7.105 -GMV H3B H3B H H 0 60.745 0.532 9.245 -GMV H4B H4B H H 0 60.920 2.936 9.390 -GMV "H5'1" H5'1 H H 0 61.971 -4.094 6.914 -GMV "H5'2" H5'2 H H 0 60.675 -3.504 7.659 -GMV "H4'" H4' H H 0 61.580 -4.237 9.738 -GMV "H3'" H3' H H 0 63.918 -4.752 8.581 -GMV HA HA H H 0 64.375 -5.573 10.544 -GMV "H2'" H2' H H 0 63.294 -6.606 7.419 -GMV HB HB H H 0 64.021 -8.338 8.520 -GMV "H1'" H1' H H 0 61.575 -7.488 9.527 -GMV H8 H8 H H 0 60.085 -6.665 6.285 -GMV H1 H1 H H 0 61.145 -12.724 6.934 -GMV H21N H21N H H 0 62.843 -11.944 9.680 -GMV H22N H22N H H 0 62.391 -13.089 8.796 +GMV VB VB V V 5.00 62.165 1.297 8.425 +GMV O1B O1B O O -1 63.270 2.164 9.212 +GMV O2B O2B O O -1 62.332 1.895 6.597 +GMV O3B O3B O O -1 61.370 0.206 9.806 +GMV O4B O4B O O -1 60.574 2.383 8.519 +GMV PA PA P P 0 62.222 -1.286 7.180 +GMV O1A O1A O O 0 62.891 -1.890 5.952 +GMV O2A O2A O OP -1 60.838 -0.731 6.882 +GMV O3A O3A O OP -1 63.128 -0.284 7.879 +GMV "O5'" O5' O O2 0 62.001 -2.481 8.254 +GMV "C5'" C5' C CH2 0 61.328 -3.716 7.920 +GMV "C4'" C4' C CH1 0 61.778 -4.817 8.857 +GMV "O4'" O4' O O2 0 61.036 -6.019 8.550 +GMV "C3'" C3' C CH1 0 63.267 -5.208 8.796 +GMV "O3'" O3' O OH1 0 63.791 -5.284 10.119 +GMV "C2'" C2' C CH1 0 63.270 -6.559 8.061 +GMV "O2'" O2' O OH1 0 64.327 -7.401 8.477 +GMV "C1'" C1' C CH1 0 61.909 -7.137 8.449 +GMV N9 N9 N NR5 0 61.366 -8.076 7.466 +GMV C8 C8 C CR15 0 60.780 -7.777 6.262 +GMV N7 N7 N NRD5 0 60.387 -8.830 5.589 +GMV C5 C5 C CR56 0 60.738 -9.899 6.405 +GMV C6 C6 C CR6 0 60.563 -11.291 6.202 +GMV O6 O6 O O 0 60.047 -11.866 5.232 +GMV N1 N1 N NR16 0 61.060 -12.031 7.273 +GMV C2 C2 C CR6 0 61.651 -11.504 8.399 +GMV N2 N2 N NH2 0 62.074 -12.373 9.336 +GMV N3 N3 N NRD6 0 61.818 -10.197 8.593 +GMV C4 C4 C CR56 0 61.341 -9.457 7.562 +GMV H1B H1B H H 0 62.877 2.688 9.779 +GMV H2B H2B H H 0 61.544 2.035 6.266 +GMV H3B H3B H H 0 60.510 0.196 9.707 +GMV H4B H4B H H 0 59.908 1.948 8.176 +GMV "H5'1" H5'1 H H 0 61.534 -3.970 6.984 +GMV "H5'2" H5'2 H H 0 60.348 -3.595 8.001 +GMV "H4'" H4' H H 0 61.559 -4.535 9.781 +GMV "H3'" H3' H H 0 63.791 -4.544 8.276 +GMV HA HA H H 0 64.627 -5.378 10.103 +GMV "H2'" H2' H H 0 63.307 -6.415 7.080 +GMV HB HB H H 0 64.397 -8.065 7.964 +GMV "H1'" H1' H H 0 61.984 -7.597 9.353 +GMV H8 H8 H H 0 60.671 -6.894 5.951 +GMV H1 H1 H H 0 60.983 -12.920 7.214 +GMV H21N H21N H H 0 62.456 -12.070 10.067 +GMV H22N H22N H H 0 61.975 -13.239 9.231 loop_ _chem_comp_acedrg.comp_id @@ -126,37 +125,37 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GMV VB O1B SING n 1.64 0.03 1.64 0.03 -GMV VB O2B SING n 1.64 0.03 1.64 0.03 -GMV VB O3B SING n 1.64 0.03 1.64 0.03 -GMV VB O4B SING n 2.0 0.04 2.0 0.04 -GMV VB O3A SING n 2.0 0.04 2.0 0.04 +GMV VB O1B SINGLE n 1.61 0.03 1.61 0.03 +GMV VB O2B SINGLE n 1.93 0.06 1.93 0.06 +GMV VB O3B SINGLE n 1.93 0.06 1.93 0.06 +GMV VB O4B SINGLE n 1.93 0.06 1.93 0.06 +GMV VB O3A SINGLE n 1.93 0.06 1.93 0.06 GMV PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 GMV PA O1A DOUBLE n 1.521 0.0200 1.521 0.0200 GMV PA O2A SINGLE n 1.521 0.0200 1.521 0.0200 GMV PA "O5'" SINGLE n 1.621 0.0100 1.621 0.0100 GMV "O5'" "C5'" SINGLE n 1.444 0.0118 1.444 0.0118 GMV "C5'" "C4'" SINGLE n 1.509 0.0100 1.509 0.0100 -GMV "C4'" "O4'" SINGLE n 1.438 0.0100 1.438 0.0100 +GMV "C4'" "O4'" SINGLE n 1.444 0.0100 1.444 0.0100 GMV "C4'" "C3'" SINGLE n 1.532 0.0100 1.532 0.0100 -GMV "O4'" "C1'" SINGLE n 1.420 0.0116 1.420 0.0116 +GMV "O4'" "C1'" SINGLE n 1.423 0.0100 1.423 0.0100 GMV "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 -GMV "C3'" "C2'" SINGLE n 1.531 0.0100 1.531 0.0100 -GMV "C2'" "O2'" SINGLE n 1.421 0.0100 1.421 0.0100 -GMV "C2'" "C1'" SINGLE n 1.532 0.0136 1.532 0.0136 -GMV "C1'" N9 SINGLE n 1.469 0.0200 1.469 0.0200 -GMV N9 C8 SINGLE y 1.386 0.0200 1.386 0.0200 -GMV N9 C4 SINGLE y 1.392 0.0200 1.392 0.0200 -GMV C8 N7 DOUBLE y 1.317 0.0151 1.317 0.0151 -GMV N7 C5 SINGLE y 1.369 0.0200 1.369 0.0200 -GMV C5 C6 SINGLE y 1.425 0.0190 1.425 0.0190 -GMV C5 C4 DOUBLE y 1.387 0.0136 1.387 0.0136 +GMV "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +GMV "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +GMV "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +GMV "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +GMV N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +GMV N9 C4 SINGLE y 1.383 0.0114 1.383 0.0114 +GMV C8 N7 DOUBLE y 1.311 0.0104 1.311 0.0104 +GMV N7 C5 SINGLE y 1.390 0.0100 1.390 0.0100 +GMV C5 C6 SINGLE y 1.418 0.0111 1.418 0.0111 +GMV C5 C4 DOUBLE y 1.377 0.0100 1.377 0.0100 GMV C6 O6 DOUBLE n 1.240 0.0104 1.240 0.0104 GMV C6 N1 SINGLE y 1.394 0.0120 1.394 0.0120 GMV N1 C2 SINGLE y 1.374 0.0124 1.374 0.0124 GMV C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 -GMV C2 N3 DOUBLE y 1.327 0.0125 1.327 0.0125 -GMV N3 C4 SINGLE y 1.342 0.0141 1.342 0.0141 +GMV C2 N3 DOUBLE y 1.331 0.0119 1.331 0.0119 +GMV N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100 GMV O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 GMV O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 GMV O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 @@ -166,10 +165,10 @@ GMV "C5'" "H5'2" SINGLE n 1.092 0.0100 0.991 0.0200 GMV "C4'" "H4'" SINGLE n 1.092 0.0100 0.990 0.0200 GMV "C3'" "H3'" SINGLE n 1.092 0.0100 0.991 0.0200 GMV "O3'" HA SINGLE n 0.972 0.0180 0.839 0.0200 -GMV "C2'" "H2'" SINGLE n 1.092 0.0100 0.992 0.0200 +GMV "C2'" "H2'" SINGLE n 1.092 0.0100 0.991 0.0200 GMV "O2'" HB SINGLE n 0.972 0.0180 0.839 0.0200 -GMV "C1'" "H1'" SINGLE n 1.092 0.0100 0.994 0.0200 -GMV C8 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +GMV "C1'" "H1'" SINGLE n 1.092 0.0100 1.016 0.0200 +GMV C8 H8 SINGLE n 1.085 0.0150 0.942 0.0168 GMV N1 H1 SINGLE n 1.013 0.0120 0.894 0.0200 GMV N2 H21N SINGLE n 1.013 0.0120 0.877 0.0200 GMV N2 H22N SINGLE n 1.013 0.0120 0.877 0.0200 @@ -221,20 +220,20 @@ GMV "O2'" "C2'" "H2'" 110.904 1.50 GMV "C1'" "C2'" "H2'" 110.342 1.91 GMV "C2'" "O2'" HB 109.217 3.00 GMV "O4'" "C1'" "C2'" 106.114 1.65 -GMV "O4'" "C1'" N9 109.471 3.00 +GMV "O4'" "C1'" N9 108.577 1.50 GMV "O4'" "C1'" "H1'" 109.833 2.53 -GMV "C2'" "C1'" N9 115.551 3.00 +GMV "C2'" "C1'" N9 113.380 2.77 GMV "C2'" "C1'" "H1'" 109.222 1.50 -GMV N9 "C1'" "H1'" 110.596 3.00 -GMV "C1'" N9 C8 125.080 3.00 -GMV "C1'" N9 C4 125.080 3.00 -GMV C8 N9 C4 107.834 1.50 -GMV N9 C8 N7 109.295 3.00 -GMV N9 C8 H8 126.232 3.00 -GMV N7 C8 H8 124.473 1.50 -GMV C8 N7 C5 103.912 1.50 -GMV N7 C5 C6 129.941 1.50 -GMV N7 C5 C4 110.755 1.50 +GMV N9 "C1'" "H1'" 109.411 1.50 +GMV "C1'" N9 C8 127.058 3.00 +GMV "C1'" N9 C4 126.955 2.94 +GMV C8 N9 C4 105.987 1.50 +GMV N9 C8 N7 113.721 1.50 +GMV N9 C8 H8 122.935 1.50 +GMV N7 C8 H8 123.345 1.50 +GMV C8 N7 C5 103.926 1.50 +GMV N7 C5 C6 129.926 1.50 +GMV N7 C5 C4 110.770 1.50 GMV C6 C5 C4 119.304 1.50 GMV C5 C6 O6 128.237 1.50 GMV C5 C6 N1 111.514 1.50 @@ -249,19 +248,19 @@ GMV C2 N2 H21N 119.712 3.00 GMV C2 N2 H22N 119.712 3.00 GMV H21N N2 H22N 120.576 3.00 GMV C2 N3 C4 111.926 1.50 -GMV N9 C4 C5 108.204 3.00 -GMV N9 C4 N3 123.530 1.50 +GMV N9 C4 C5 105.596 1.50 +GMV N9 C4 N3 126.138 1.50 GMV C5 C4 N3 128.265 1.50 -GMV O3A VB O1B 90.0 5.0 -GMV O3A VB O2B 90.0 5.0 -GMV O3A VB O3B 90.0 5.0 -GMV O3A VB O4B 180.0 5.0 -GMV O1B VB O2B 119.999 5.0 -GMV O1B VB O3B 120.001 5.0 -GMV O1B VB O4B 90.0 5.0 -GMV O2B VB O3B 120.001 5.0 -GMV O2B VB O4B 90.0 5.0 -GMV O3B VB O4B 90.0 5.0 +GMV O3A VB O1B 103.81 3.11 +GMV O3A VB O2B 86.69 2.95 +GMV O3A VB O3B 86.69 2.95 +GMV O3A VB O4B 152.13 5.66 +GMV O1B VB O2B 103.81 3.11 +GMV O1B VB O3B 103.81 3.11 +GMV O1B VB O4B 103.81 3.11 +GMV O2B VB O3B 152.13 5.66 +GMV O2B VB O4B 86.69 2.95 +GMV O3B VB O4B 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -273,33 +272,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GMV sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -GMV sp3_sp3_44 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -GMV sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -GMV sp3_sp3_49 "C4'" "C3'" "O3'" HA 180.000 10.0 3 -GMV sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -GMV sp3_sp3_52 "C3'" "C2'" "O2'" HB 180.000 10.0 3 -GMV sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -GMV sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 10.0 6 -GMV sp2_sp2_1 N7 C8 N9 "C1'" 180.000 20.0 2 -GMV sp2_sp2_4 C5 C4 N9 "C1'" 180.000 20.0 2 -GMV const_18 N9 C8 N7 C5 0.000 0.0 1 -GMV const_20 C4 C5 N7 C8 0.000 0.0 1 -GMV const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 -GMV const_sp2_sp2_4 N7 C5 C6 O6 0.000 0.0 1 -GMV const_22 N9 C4 C5 N7 0.000 0.0 1 -GMV const_25 N3 C4 C5 C6 0.000 0.0 1 -GMV const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 -GMV const_sp2_sp2_8 O6 C6 N1 H1 0.000 0.0 1 -GMV const_sp2_sp2_9 N3 C2 N1 C6 0.000 0.0 1 -GMV const_12 N2 C2 N1 H1 0.000 0.0 1 -GMV sp2_sp2_27 N1 C2 N2 H21N 180.000 5.0 2 -GMV sp2_sp2_30 N3 C2 N2 H22N 180.000 5.0 2 -GMV const_13 N1 C2 N3 C4 0.000 0.0 1 -GMV const_15 C5 C4 N3 C2 0.000 0.0 1 -GMV sp3_sp3_26 "C5'" "O5'" PA O3A -60.000 10.0 3 -GMV sp3_sp3_28 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -GMV sp3_sp3_31 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +GMV sp3_sp3_1 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +GMV sp3_sp3_2 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +GMV sp3_sp3_3 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +GMV sp3_sp3_4 "C4'" "C3'" "O3'" HA 180.000 10.0 3 +GMV sp3_sp3_5 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +GMV sp3_sp3_6 "C3'" "C2'" "O2'" HB 180.000 10.0 3 +GMV sp3_sp3_7 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +GMV sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +GMV const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +GMV const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +GMV const_2 N9 C8 N7 C5 0.000 0.0 1 +GMV const_3 C6 C5 N7 C8 180.000 0.0 1 +GMV const_4 N7 C5 C6 O6 0.000 0.0 1 +GMV const_5 N9 C4 C5 N7 0.000 0.0 1 +GMV const_6 O6 C6 N1 C2 180.000 0.0 1 +GMV const_7 N2 C2 N1 C6 180.000 0.0 1 +GMV sp2_sp2_1 N1 C2 N2 H21N 180.000 5.0 2 +GMV const_8 N2 C2 N3 C4 180.000 0.0 1 +GMV const_9 N9 C4 N3 C2 180.000 0.0 1 +GMV sp3_sp3_8 "C5'" "O5'" PA O3A -60.000 10.0 3 +GMV sp3_sp3_9 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +GMV sp3_sp3_10 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -309,11 +303,11 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -GMV chir_1 "C4'" "O4'" "C3'" "C5'" negative -GMV chir_2 "C3'" "O3'" "C4'" "C2'" positive -GMV chir_3 "C2'" "O2'" "C1'" "C3'" negative -GMV chir_4 "C1'" "O4'" N9 "C2'" negative -GMV chir_5 PA "O5'" O3A O2A both +GMV chir_1 PA "O5'" O3A O2A both +GMV chir_2 "C4'" "O4'" "C3'" "C5'" negative +GMV chir_3 "C3'" "O3'" "C4'" "C2'" positive +GMV chir_4 "C2'" "O2'" "C1'" "C3'" negative +GMV chir_5 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -372,17 +366,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GMV acedrg 290 "dictionary generator" -GMV acedrg_database 12 "data source" -GMV rdkit 2019.09.1 "Chemoinformatics tool" -GMV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GMV servalcat 0.4.62 'optimization tool' +GMV acedrg 311 'dictionary generator' +GMV 'acedrg_database' 12 'data source' +GMV rdkit 2019.09.1 'Chemoinformatics tool' +GMV servalcat 0.4.93 'optimization tool' +GMV metalCoord 0.1.63 'metal coordination analysis' loop_ _chem_comp_alias.comp_id diff --git a/g/GS0.cif b/g/GS0.cif new file mode 100644 index 0000000000..391c6c0ef1 --- /dev/null +++ b/g/GS0.cif @@ -0,0 +1,989 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GS0 GS0 "Bacteriochlorophyll A isomer" NON-POLYMER 139 65 . + +data_comp_GS0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GS0 MG MG MG MG 2.00 205.223 222.152 243.481 +GS0 NB NB N NRD5 -1 205.329 220.248 244.472 +GS0 ND ND N NRD5 -1 205.101 223.953 242.557 +GS0 C1 C1 C CH2 0 210.380 220.464 236.110 +GS0 C10 C10 C CH2 0 215.688 225.216 234.932 +GS0 C11 C11 C CH2 0 217.173 225.531 234.650 +GS0 C12 C12 C CH2 0 218.256 224.916 235.566 +GS0 C13 C13 C CH1 0 218.517 223.385 235.399 +GS0 C14 C14 C CH3 0 219.004 222.746 236.719 +GS0 C15 C15 C CH2 0 219.431 222.997 234.196 +GS0 C16 C16 C CH2 0 218.882 221.874 233.294 +GS0 C17 C17 C CH2 0 219.898 221.162 232.366 +GS0 C18 C18 C CH1 0 219.506 220.879 230.890 +GS0 C19 C19 C CH3 0 219.430 222.152 230.014 +GS0 C1A C1A C CR5 0 205.210 221.680 240.266 +GS0 C1B C1B C CR5 0 205.396 219.035 243.868 +GS0 C1C C1C C CR5 0 205.314 222.570 246.522 +GS0 C1D C1D C CR5 0 204.927 225.235 243.053 +GS0 C2 C2 C C1 0 211.001 221.746 236.580 +GS0 C20 C20 C CH3 0 218.243 220.003 230.711 +GS0 C2A C2A C CH1 0 205.311 220.620 239.180 +GS0 C2B C2B C CR5 0 205.691 218.058 244.820 +GS0 C2C C2C C CH1 0 205.119 223.567 247.667 +GS0 C2D C2D C CR5 0 204.693 226.114 241.972 +GS0 C3 C3 C C 0 211.979 221.967 237.473 +GS0 C3A C3A C CH1 0 204.773 219.375 239.957 +GS0 C3B C3B C CR5 0 205.856 218.698 246.084 +GS0 C3C C3C C CH1 0 205.319 224.928 246.961 +GS0 C3D C3D C CR55 0 204.751 225.322 240.793 +GS0 C4 C4 C CH3 0 212.787 220.952 238.256 +GS0 C4A C4A C CR5 0 205.070 219.789 241.395 +GS0 C4B C4B C CR5 0 205.564 220.069 245.832 +GS0 C4C C4C C CR5 0 205.179 224.539 245.490 +GS0 C4D C4D C CR55 0 205.012 224.019 241.188 +GS0 C5 C5 C CH2 0 212.342 223.411 237.779 +GS0 C6 C6 C CH2 0 213.197 224.112 236.715 +GS0 C7 C7 C CH2 0 214.338 225.025 237.229 +GS0 C8 C8 C CH1 0 215.053 225.933 236.177 +GS0 C9 C9 C CH3 0 214.194 227.158 235.768 +GS0 CAA CAA C CH2 0 206.745 220.448 238.635 +GS0 CAB CAB C C 0 206.107 218.184 247.444 +GS0 CAC CAC C CH2 0 206.664 225.686 247.278 +GS0 CAD CAD C CR5 0 204.629 225.342 239.332 +GS0 CBA CBA C CH2 0 206.857 219.797 237.253 +GS0 CBB CBB C CH3 0 205.594 216.843 247.893 +GS0 CBC CBC C CH3 0 206.509 226.897 248.189 +GS0 CBD CBD C CH1 0 204.963 223.881 238.830 +GS0 CED CED C CH3 0 208.555 224.630 238.099 +GS0 CGA CGA C C 0 208.257 219.404 236.890 +GS0 CGD CGD C C 0 206.249 223.956 238.023 +GS0 CHA CHA C CR5 0 205.084 223.058 240.106 +GS0 CHB CHB C C1 0 205.197 218.853 242.437 +GS0 CHC CHC C C1 0 205.522 221.196 246.759 +GS0 CHD CHD C C1 0 204.986 225.489 244.468 +GS0 CMA CMA C CH3 0 203.292 219.078 239.702 +GS0 CMB CMB C CH3 0 205.905 216.598 244.527 +GS0 CMC CMC C CH3 0 203.783 223.390 248.399 +GS0 CMD CMD C CH3 0 204.447 227.587 242.013 +GS0 NA NA N NRD5 1 205.188 221.126 241.531 +GS0 NC NC N NRD5 1 205.256 223.180 245.303 +GS0 O1A O1A O O 0 208.689 218.273 236.936 +GS0 O1D O1D O O 0 206.322 223.630 236.868 +GS0 O2A O2A O O 0 208.978 220.478 236.491 +GS0 O2D O2D O O 0 207.273 224.440 238.753 +GS0 OBB OBB O O 0 206.836 218.795 248.221 +GS0 OBD OBD O O 0 204.352 226.259 238.571 +GS0 H1 H1 H H 0 210.826 219.690 236.509 +GS0 H2 H2 H H 0 210.452 220.397 235.133 +GS0 H3 H3 H H 0 215.604 224.245 235.046 +GS0 H4 H4 H H 0 215.171 225.453 234.130 +GS0 H5 H5 H H 0 217.284 226.508 234.672 +GS0 H6 H6 H H 0 217.366 225.257 233.726 +GS0 H7 H7 H H 0 218.000 225.095 236.498 +GS0 H8 H8 H H 0 219.098 225.395 235.404 +GS0 H9 H9 H H 0 217.629 222.983 235.207 +GS0 H10 H10 H H 0 219.108 221.786 236.601 +GS0 H11 H11 H H 0 218.355 222.911 237.424 +GS0 H12 H12 H H 0 219.859 223.132 236.974 +GS0 H13 H13 H H 0 220.311 222.722 234.537 +GS0 H14 H14 H H 0 219.574 223.791 233.636 +GS0 H15 H15 H H 0 218.159 222.255 232.750 +GS0 H16 H16 H H 0 218.471 221.189 233.867 +GS0 H17 H17 H H 0 220.118 220.300 232.781 +GS0 H18 H18 H H 0 220.728 221.688 232.358 +GS0 H19 H19 H H 0 220.251 220.344 230.510 +GS0 H20 H20 H H 0 219.254 221.906 229.089 +GS0 H21 H21 H H 0 220.275 222.631 230.062 +GS0 H22 H22 H H 0 218.716 222.728 230.335 +GS0 H23 H23 H H 0 210.625 222.508 236.166 +GS0 H25 H25 H H 0 217.457 220.490 231.010 +GS0 H26 H26 H H 0 218.335 219.190 231.237 +GS0 H27 H27 H H 0 218.138 219.765 229.773 +GS0 H24 H24 H H 0 204.717 220.861 238.421 +GS0 H75 H75 H H 0 205.812 223.408 248.362 +GS0 H28 H28 H H 0 205.264 218.540 239.730 +GS0 H76 H76 H H 0 204.563 225.537 247.174 +GS0 H29 H29 H H 0 212.540 220.054 238.003 +GS0 H30 H30 H H 0 212.622 221.067 239.205 +GS0 H31 H31 H H 0 213.732 221.079 238.079 +GS0 H32 H32 H H 0 212.815 223.449 238.635 +GS0 H33 H33 H H 0 211.518 223.924 237.886 +GS0 H34 H34 H H 0 212.589 224.644 236.157 +GS0 H35 H35 H H 0 213.588 223.419 236.138 +GS0 H36 H36 H H 0 215.019 224.449 237.643 +GS0 H37 H37 H H 0 213.977 225.598 237.941 +GS0 H38 H38 H H 0 215.818 226.293 236.699 +GS0 H39 H39 H H 0 213.864 227.611 236.563 +GS0 H40 H40 H H 0 213.440 226.863 235.231 +GS0 H41 H41 H H 0 214.734 227.779 235.249 +GS0 H42 H42 H H 0 207.266 219.909 239.277 +GS0 H43 H43 H H 0 207.168 221.333 238.593 +GS0 H44 H44 H H 0 207.063 225.983 246.438 +GS0 H45 H45 H H 0 207.293 225.064 247.694 +GS0 H47 H47 H H 0 206.518 220.424 236.579 +GS0 H48 H48 H H 0 206.288 218.997 237.225 +GS0 H49 H49 H H 0 204.782 216.629 247.414 +GS0 H50 H50 H H 0 205.411 216.868 248.842 +GS0 H51 H51 H H 0 206.261 216.166 247.713 +GS0 H52 H52 H H 0 207.383 227.304 248.341 +GS0 H53 H53 H H 0 206.130 226.625 249.047 +GS0 H54 H54 H H 0 205.919 227.554 247.772 +GS0 H55 H55 H H 0 204.244 223.503 238.255 +GS0 H56 H56 H H 0 208.878 223.776 237.767 +GS0 H57 H57 H H 0 209.191 224.991 238.737 +GS0 H58 H58 H H 0 208.451 225.249 237.358 +GS0 H59 H59 H H 0 205.121 217.950 242.177 +GS0 H60 H60 H H 0 205.638 220.952 247.662 +GS0 H61 H61 H H 0 204.884 226.388 244.738 +GS0 H62 H62 H H 0 203.021 218.293 240.213 +GS0 H63 H63 H H 0 203.145 218.905 238.753 +GS0 H64 H64 H H 0 202.747 219.839 239.978 +GS0 H65 H65 H H 0 206.571 216.237 245.133 +GS0 H66 H66 H H 0 206.220 216.483 243.617 +GS0 H67 H67 H H 0 205.070 216.117 244.642 +GS0 H68 H68 H H 0 203.699 224.062 249.100 +GS0 H69 H69 H H 0 203.744 222.503 248.802 +GS0 H70 H70 H H 0 203.045 223.487 247.769 +GS0 H71 H71 H H 0 204.768 227.992 241.190 +GS0 H72 H72 H H 0 204.920 227.974 242.769 +GS0 H73 H73 H H 0 203.495 227.754 242.107 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GS0 NB N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +GS0 ND N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){2|C<3>,2|C<4>} +GS0 C1 C(CCH)(OC)(H)2 +GS0 C10 C(CCCH)(CCHH)(H)2 +GS0 C11 C(CCHH)2(H)2 +GS0 C12 C(CCCH)(CCHH)(H)2 +GS0 C13 C(CCHH)2(CH3)(H) +GS0 C14 C(CCCH)(H)3 +GS0 C15 C(CCCH)(CCHH)(H)2 +GS0 C16 C(CCHH)2(H)2 +GS0 C17 C(CCCH)(CCHH)(H)2 +GS0 C18 C(CCHH)(CH3)2(H) +GS0 C19 C(CCCH)(H)3 +GS0 C1A C[5](C[5]C[5,5a]C[5])(C[5]C[5]CH)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,4|C<3>} +GS0 C1B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +GS0 C1C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +GS0 C1D C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(CC[5]H){2|C<3>} +GS0 C2 C(CHHO)(CCC)(H) +GS0 C20 C(CCCH)(H)3 +GS0 C2A C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>} +GS0 C2B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +GS0 C2C C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +GS0 C2D C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|O<1>} +GS0 C3 C(CCHH)(CH3)(CCH) +GS0 C3A C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +GS0 C3B C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>} +GS0 C3C C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +GS0 C3D C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]O){1|H<1>,3|C<3>} +GS0 C4 C(CCC)(H)3 +GS0 C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +GS0 C4B C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +GS0 C4C C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +GS0 C4D C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>} +GS0 C5 C(CCHH)(CCC)(H)2 +GS0 C6 C(CCHH)2(H)2 +GS0 C7 C(CCCH)(CCHH)(H)2 +GS0 C8 C(CCHH)2(CH3)(H) +GS0 C9 C(CCCH)(H)3 +GS0 CAA C(C[5]C[5]2H)(CCHH)(H)2 +GS0 CAB C(C[5a]C[5a]2)(CH3)(O) +GS0 CAC C(C[5]C[5]2H)(CH3)(H)2 +GS0 CAD C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(O){1|C<4>,1|N<2>,2|C<3>} +GS0 CBA C(CC[5]HH)(COO)(H)2 +GS0 CBB C(CC[5a]O)(H)3 +GS0 CBC C(CC[5]HH)(H)3 +GS0 CBD C[5](C[5]C[5,5a]C[5])(C[5]C[5,5a]O)(COO)(H){1|C<3>,1|C<4>,2|N<2>} +GS0 CED C(OC)(H)3 +GS0 CGA C(CCHH)(OC)(O) +GS0 CGD C(C[5]C[5]2H)(OC)(O) +GS0 CHA C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|H<1>,1|O<1>,2|C<4>,3|C<3>} +GS0 CHB C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +GS0 CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +GS0 CHD C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +GS0 CMA C(C[5]C[5]2H)(H)3 +GS0 CMB C(C[5a]C[5a]2)(H)3 +GS0 CMC C(C[5]C[5]2H)(H)3 +GS0 CMD C(C[5a]C[5,5a]C[5a])(H)3 +GS0 NA N[5](C[5]C[5]2)(C[5]C[5]C){1|C<3>,2|H<1>,3|C<4>} +GS0 NC N[5](C[5]C[5]C)2{2|C<4>,2|H<1>} +GS0 O1A O(CCO) +GS0 O1D O(CC[5]O) +GS0 O2A O(CCHH)(CCO) +GS0 O2D O(CC[5]O)(CH3) +GS0 OBB O(CC[5a]C) +GS0 OBD O(C[5]C[5,5a]C[5]) +GS0 H1 H(CCHO) +GS0 H2 H(CCHO) +GS0 H3 H(CCCH) +GS0 H4 H(CCCH) +GS0 H5 H(CCCH) +GS0 H6 H(CCCH) +GS0 H7 H(CCCH) +GS0 H8 H(CCCH) +GS0 H9 H(CC3) +GS0 H10 H(CCHH) +GS0 H11 H(CCHH) +GS0 H12 H(CCHH) +GS0 H13 H(CCCH) +GS0 H14 H(CCCH) +GS0 H15 H(CCCH) +GS0 H16 H(CCCH) +GS0 H17 H(CCCH) +GS0 H18 H(CCCH) +GS0 H19 H(CC3) +GS0 H20 H(CCHH) +GS0 H21 H(CCHH) +GS0 H22 H(CCHH) +GS0 H23 H(CCC) +GS0 H25 H(CCHH) +GS0 H26 H(CCHH) +GS0 H27 H(CCHH) +GS0 H24 H(C[5]C[5]2C) +GS0 H75 H(C[5]C[5]2C) +GS0 H28 H(C[5]C[5]2C) +GS0 H76 H(C[5]C[5]2C) +GS0 H29 H(CCHH) +GS0 H30 H(CCHH) +GS0 H31 H(CCHH) +GS0 H32 H(CCCH) +GS0 H33 H(CCCH) +GS0 H34 H(CCCH) +GS0 H35 H(CCCH) +GS0 H36 H(CCCH) +GS0 H37 H(CCCH) +GS0 H38 H(CC3) +GS0 H39 H(CCHH) +GS0 H40 H(CCHH) +GS0 H41 H(CCHH) +GS0 H42 H(CC[5]CH) +GS0 H43 H(CC[5]CH) +GS0 H44 H(CC[5]CH) +GS0 H45 H(CC[5]CH) +GS0 H47 H(CCCH) +GS0 H48 H(CCCH) +GS0 H49 H(CCHH) +GS0 H50 H(CCHH) +GS0 H51 H(CCHH) +GS0 H52 H(CCHH) +GS0 H53 H(CCHH) +GS0 H54 H(CCHH) +GS0 H55 H(C[5]C[5]2C) +GS0 H56 H(CHHO) +GS0 H57 H(CHHO) +GS0 H58 H(CHHO) +GS0 H59 H(CC[5a]C[5]) +GS0 H60 H(CC[5a]C[5]) +GS0 H61 H(CC[5a]C[5]) +GS0 H62 H(CC[5]HH) +GS0 H63 H(CC[5]HH) +GS0 H64 H(CC[5]HH) +GS0 H65 H(CC[5a]HH) +GS0 H66 H(CC[5a]HH) +GS0 H67 H(CC[5a]HH) +GS0 H68 H(CC[5]HH) +GS0 H69 H(CC[5]HH) +GS0 H70 H(CC[5]HH) +GS0 H71 H(CC[5a]HH) +GS0 H72 H(CC[5a]HH) +GS0 H73 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GS0 NB MG SINGLE n 2.13 0.09 2.13 0.09 +GS0 ND MG SINGLE n 2.13 0.09 2.13 0.09 +GS0 NA MG SINGLE n 2.13 0.09 2.13 0.09 +GS0 NC MG SINGLE n 2.13 0.09 2.13 0.09 +GS0 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 +GS0 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 +GS0 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 +GS0 ND C4D SINGLE y 1.388 0.0200 1.388 0.0200 +GS0 C1 C2 SINGLE n 1.481 0.0200 1.481 0.0200 +GS0 C1 O2A SINGLE n 1.447 0.0143 1.447 0.0143 +GS0 C10 C11 SINGLE n 1.531 0.0135 1.531 0.0135 +GS0 C10 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +GS0 C11 C12 SINGLE n 1.531 0.0135 1.531 0.0135 +GS0 C12 C13 SINGLE n 1.516 0.0200 1.516 0.0200 +GS0 C13 C14 SINGLE n 1.524 0.0200 1.524 0.0200 +GS0 C13 C15 SINGLE n 1.516 0.0200 1.516 0.0200 +GS0 C15 C16 SINGLE n 1.531 0.0135 1.531 0.0135 +GS0 C16 C17 SINGLE n 1.531 0.0135 1.531 0.0135 +GS0 C17 C18 SINGLE n 1.508 0.0200 1.508 0.0200 +GS0 C18 C19 SINGLE n 1.519 0.0200 1.519 0.0200 +GS0 C18 C20 SINGLE n 1.519 0.0200 1.519 0.0200 +GS0 C1A C2A SINGLE n 1.510 0.0135 1.510 0.0135 +GS0 C1A CHA SINGLE n 1.381 0.0127 1.381 0.0127 +GS0 C1A NA DOUBLE n 1.369 0.0152 1.369 0.0152 +GS0 C1B C2B DOUBLE y 1.379 0.0175 1.379 0.0175 +GS0 C1B CHB SINGLE n 1.435 0.0190 1.435 0.0190 +GS0 C1C C2C SINGLE n 1.522 0.0143 1.522 0.0143 +GS0 C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 +GS0 C1C NC SINGLE n 1.365 0.0200 1.365 0.0200 +GS0 C1D C2D SINGLE y 1.403 0.0200 1.403 0.0200 +GS0 C1D CHD DOUBLE n 1.435 0.0190 1.435 0.0190 +GS0 C2 C3 DOUBLE n 1.330 0.0100 1.330 0.0100 +GS0 C2A C3A SINGLE n 1.558 0.0100 1.558 0.0100 +GS0 C2A CAA SINGLE n 1.530 0.0133 1.530 0.0133 +GS0 C2B C3B SINGLE y 1.399 0.0200 1.399 0.0200 +GS0 C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 +GS0 C2C C3C SINGLE n 1.540 0.0103 1.540 0.0103 +GS0 C2C CMC SINGLE n 1.522 0.0172 1.522 0.0172 +GS0 C2D C3D DOUBLE y 1.421 0.0200 1.421 0.0200 +GS0 C2D CMD SINGLE n 1.493 0.0100 1.493 0.0100 +GS0 C3 C4 SINGLE n 1.506 0.0100 1.506 0.0100 +GS0 C3 C5 SINGLE n 1.510 0.0101 1.510 0.0101 +GS0 C3A C4A SINGLE n 1.522 0.0143 1.522 0.0143 +GS0 C3A CMA SINGLE n 1.522 0.0172 1.522 0.0172 +GS0 C3B C4B DOUBLE y 1.402 0.0197 1.402 0.0197 +GS0 C3B CAB SINGLE n 1.466 0.0100 1.466 0.0100 +GS0 C3C C4C SINGLE n 1.521 0.0135 1.521 0.0135 +GS0 C3C CAC SINGLE n 1.537 0.0200 1.537 0.0200 +GS0 C3D C4D SINGLE y 1.395 0.0200 1.395 0.0200 +GS0 C3D CAD SINGLE n 1.467 0.0164 1.467 0.0164 +GS0 C4A CHB DOUBLE n 1.393 0.0200 1.393 0.0200 +GS0 C4A NA SINGLE n 1.349 0.0124 1.349 0.0124 +GS0 C4B CHC SINGLE n 1.440 0.0200 1.440 0.0200 +GS0 C4C CHD SINGLE n 1.393 0.0200 1.393 0.0200 +GS0 C4C NC DOUBLE n 1.365 0.0200 1.365 0.0200 +GS0 C4D CHA DOUBLE n 1.461 0.0200 1.461 0.0200 +GS0 C5 C6 SINGLE n 1.515 0.0200 1.515 0.0200 +GS0 C6 C7 SINGLE n 1.518 0.0200 1.518 0.0200 +GS0 C7 C8 SINGLE n 1.516 0.0200 1.516 0.0200 +GS0 C8 C9 SINGLE n 1.524 0.0200 1.524 0.0200 +GS0 CAA CBA SINGLE n 1.526 0.0118 1.526 0.0118 +GS0 CAB CBB SINGLE n 1.495 0.0200 1.495 0.0200 +GS0 CAB OBB DOUBLE n 1.227 0.0200 1.227 0.0200 +GS0 CAC CBC SINGLE n 1.514 0.0200 1.514 0.0200 +GS0 CAD CBD SINGLE n 1.579 0.0100 1.579 0.0100 +GS0 CAD OBD DOUBLE n 1.223 0.0100 1.223 0.0100 +GS0 CBA CGA SINGLE n 1.498 0.0167 1.498 0.0167 +GS0 CBD CGD SINGLE n 1.518 0.0100 1.518 0.0100 +GS0 CBD CHA SINGLE n 1.518 0.0100 1.518 0.0100 +GS0 CED O2D SINGLE n 1.449 0.0100 1.449 0.0100 +GS0 CGA O1A DOUBLE n 1.205 0.0181 1.205 0.0181 +GS0 CGA O2A SINGLE n 1.343 0.0157 1.343 0.0157 +GS0 CGD O1D DOUBLE n 1.200 0.0109 1.200 0.0109 +GS0 CGD O2D SINGLE n 1.331 0.0167 1.331 0.0167 +GS0 C1 H1 SINGLE n 1.092 0.0100 0.982 0.0200 +GS0 C1 H2 SINGLE n 1.092 0.0100 0.982 0.0200 +GS0 C10 H3 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C10 H4 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C11 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +GS0 C11 H6 SINGLE n 1.092 0.0100 0.982 0.0163 +GS0 C12 H7 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C12 H8 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C13 H9 SINGLE n 1.092 0.0100 0.994 0.0103 +GS0 C14 H10 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C14 H11 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C14 H12 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C15 H13 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C15 H14 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C16 H15 SINGLE n 1.092 0.0100 0.982 0.0163 +GS0 C16 H16 SINGLE n 1.092 0.0100 0.982 0.0163 +GS0 C17 H17 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C17 H18 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C18 H19 SINGLE n 1.092 0.0100 0.992 0.0164 +GS0 C19 H20 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C19 H21 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C19 H22 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C2 H23 SINGLE n 1.085 0.0150 0.943 0.0155 +GS0 C20 H25 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C20 H26 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C20 H27 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C2A H24 SINGLE n 1.092 0.0100 0.992 0.0161 +GS0 C2C H75 SINGLE n 1.092 0.0100 0.994 0.0103 +GS0 C3A H28 SINGLE n 1.092 0.0100 0.994 0.0103 +GS0 C3C H76 SINGLE n 1.092 0.0100 0.993 0.0101 +GS0 C4 H29 SINGLE n 1.092 0.0100 0.969 0.0191 +GS0 C4 H30 SINGLE n 1.092 0.0100 0.969 0.0191 +GS0 C4 H31 SINGLE n 1.092 0.0100 0.969 0.0191 +GS0 C5 H32 SINGLE n 1.092 0.0100 0.977 0.0121 +GS0 C5 H33 SINGLE n 1.092 0.0100 0.977 0.0121 +GS0 C6 H34 SINGLE n 1.092 0.0100 0.982 0.0161 +GS0 C6 H35 SINGLE n 1.092 0.0100 0.982 0.0161 +GS0 C7 H36 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C7 H37 SINGLE n 1.092 0.0100 0.982 0.0111 +GS0 C8 H38 SINGLE n 1.092 0.0100 0.994 0.0103 +GS0 C9 H39 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C9 H40 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 C9 H41 SINGLE n 1.092 0.0100 0.972 0.0156 +GS0 CAA H42 SINGLE n 1.092 0.0100 0.985 0.0191 +GS0 CAA H43 SINGLE n 1.092 0.0100 0.985 0.0191 +GS0 CAC H44 SINGLE n 1.092 0.0100 0.977 0.0163 +GS0 CAC H45 SINGLE n 1.092 0.0100 0.977 0.0163 +GS0 CBA H47 SINGLE n 1.092 0.0100 0.981 0.0172 +GS0 CBA H48 SINGLE n 1.092 0.0100 0.981 0.0172 +GS0 CBB H49 SINGLE n 1.092 0.0100 0.967 0.0175 +GS0 CBB H50 SINGLE n 1.092 0.0100 0.967 0.0175 +GS0 CBB H51 SINGLE n 1.092 0.0100 0.967 0.0175 +GS0 CBC H52 SINGLE n 1.092 0.0100 0.976 0.0140 +GS0 CBC H53 SINGLE n 1.092 0.0100 0.976 0.0140 +GS0 CBC H54 SINGLE n 1.092 0.0100 0.976 0.0140 +GS0 CBD H55 SINGLE n 1.092 0.0100 0.995 0.0100 +GS0 CED H56 SINGLE n 1.092 0.0100 0.971 0.0163 +GS0 CED H57 SINGLE n 1.092 0.0100 0.971 0.0163 +GS0 CED H58 SINGLE n 1.092 0.0100 0.971 0.0163 +GS0 CHB H59 SINGLE n 1.085 0.0150 0.944 0.0100 +GS0 CHC H60 SINGLE n 1.085 0.0150 0.944 0.0100 +GS0 CHD H61 SINGLE n 1.085 0.0150 0.944 0.0100 +GS0 CMA H62 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMA H63 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMA H64 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMB H65 SINGLE n 1.092 0.0100 0.971 0.0135 +GS0 CMB H66 SINGLE n 1.092 0.0100 0.971 0.0135 +GS0 CMB H67 SINGLE n 1.092 0.0100 0.971 0.0135 +GS0 CMC H68 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMC H69 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMC H70 SINGLE n 1.092 0.0100 0.975 0.0200 +GS0 CMD H71 SINGLE n 1.092 0.0100 0.972 0.0113 +GS0 CMD H72 SINGLE n 1.092 0.0100 0.972 0.0113 +GS0 CMD H73 SINGLE n 1.092 0.0100 0.972 0.0113 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GS0 MG NB C1B 127.1020 5.0 +GS0 MG NB C4B 127.1020 5.0 +GS0 MG ND C1D 126.8340 5.0 +GS0 MG ND C4D 126.8340 5.0 +GS0 MG NA C1A 125.9545 5.0 +GS0 MG NA C4A 125.9545 5.0 +GS0 MG NC C1C 125.6290 5.0 +GS0 MG NC C4C 125.6290 5.0 +GS0 C1B NB C4B 105.796 3.00 +GS0 C1D ND C4D 106.332 3.00 +GS0 C2 C1 O2A 109.743 3.00 +GS0 C2 C1 H1 109.744 1.70 +GS0 C2 C1 H2 109.744 1.70 +GS0 O2A C1 H1 109.337 1.50 +GS0 O2A C1 H2 109.337 1.50 +GS0 H1 C1 H2 108.530 1.50 +GS0 C11 C10 C8 113.555 1.50 +GS0 C11 C10 H3 108.411 1.50 +GS0 C11 C10 H4 108.411 1.50 +GS0 C8 C10 H3 108.535 1.50 +GS0 C8 C10 H4 108.535 1.50 +GS0 H3 C10 H4 107.516 1.50 +GS0 C10 C11 C12 114.412 3.00 +GS0 C10 C11 H5 108.686 1.50 +GS0 C10 C11 H6 108.686 1.50 +GS0 C12 C11 H5 108.686 1.50 +GS0 C12 C11 H6 108.686 1.50 +GS0 H5 C11 H6 107.566 1.82 +GS0 C11 C12 C13 113.555 1.50 +GS0 C11 C12 H7 108.411 1.50 +GS0 C11 C12 H8 108.411 1.50 +GS0 C13 C12 H7 108.535 1.50 +GS0 C13 C12 H8 108.535 1.50 +GS0 H7 C12 H8 107.516 1.50 +GS0 C12 C13 C14 111.582 1.50 +GS0 C12 C13 C15 112.181 3.00 +GS0 C12 C13 H9 106.964 2.50 +GS0 C14 C13 C15 111.582 1.50 +GS0 C14 C13 H9 108.047 1.59 +GS0 C15 C13 H9 106.964 2.50 +GS0 C13 C14 H10 109.709 1.50 +GS0 C13 C14 H11 109.709 1.50 +GS0 C13 C14 H12 109.709 1.50 +GS0 H10 C14 H11 109.390 1.50 +GS0 H10 C14 H12 109.390 1.50 +GS0 H11 C14 H12 109.390 1.50 +GS0 C13 C15 C16 113.555 1.50 +GS0 C13 C15 H13 108.535 1.50 +GS0 C13 C15 H14 108.535 1.50 +GS0 C16 C15 H13 108.411 1.50 +GS0 C16 C15 H14 108.411 1.50 +GS0 H13 C15 H14 107.516 1.50 +GS0 C15 C16 C17 114.412 3.00 +GS0 C15 C16 H15 108.686 1.50 +GS0 C15 C16 H16 108.686 1.50 +GS0 C17 C16 H15 108.686 1.50 +GS0 C17 C16 H16 108.686 1.50 +GS0 H15 C16 H16 107.566 1.82 +GS0 C16 C17 C18 115.401 1.50 +GS0 C16 C17 H17 108.411 1.50 +GS0 C16 C17 H18 108.411 1.50 +GS0 C18 C17 H17 108.450 1.50 +GS0 C18 C17 H18 108.450 1.50 +GS0 H17 C17 H18 107.516 1.50 +GS0 C17 C18 C19 111.499 3.00 +GS0 C17 C18 C20 111.499 3.00 +GS0 C17 C18 H19 107.743 1.50 +GS0 C19 C18 C20 110.647 1.82 +GS0 C19 C18 H19 107.962 1.81 +GS0 C20 C18 H19 107.962 1.81 +GS0 C18 C19 H20 109.527 1.50 +GS0 C18 C19 H21 109.527 1.50 +GS0 C18 C19 H22 109.527 1.50 +GS0 H20 C19 H21 109.390 1.50 +GS0 H20 C19 H22 109.390 1.50 +GS0 H21 C19 H22 109.390 1.50 +GS0 C2A C1A CHA 125.976 1.50 +GS0 C2A C1A NA 113.172 1.50 +GS0 CHA C1A NA 120.852 1.50 +GS0 NB C1B C2B 109.291 1.50 +GS0 NB C1B CHB 122.477 3.00 +GS0 C2B C1B CHB 128.232 3.00 +GS0 C2C C1C CHC 121.744 2.05 +GS0 C2C C1C NC 112.663 1.78 +GS0 CHC C1C NC 125.593 3.00 +GS0 ND C1D C2D 109.090 1.50 +GS0 ND C1D CHD 122.578 3.00 +GS0 C2D C1D CHD 128.332 3.00 +GS0 C1 C2 C3 126.687 1.50 +GS0 C1 C2 H23 116.859 3.00 +GS0 C3 C2 H23 116.454 1.50 +GS0 C18 C20 H25 109.527 1.50 +GS0 C18 C20 H26 109.527 1.50 +GS0 C18 C20 H27 109.527 1.50 +GS0 H25 C20 H26 109.390 1.50 +GS0 H25 C20 H27 109.390 1.50 +GS0 H26 C20 H27 109.390 1.50 +GS0 C1A C2A C3A 101.706 1.50 +GS0 C1A C2A CAA 112.476 3.00 +GS0 C1A C2A H24 110.823 3.00 +GS0 C3A C2A CAA 112.326 3.00 +GS0 C3A C2A H24 110.493 3.00 +GS0 CAA C2A H24 108.352 2.14 +GS0 C1B C2B C3B 108.186 3.00 +GS0 C1B C2B CMB 125.622 1.50 +GS0 C3B C2B CMB 126.192 1.55 +GS0 C1C C2C C3C 102.545 1.50 +GS0 C1C C2C CMC 112.951 1.50 +GS0 C1C C2C H75 110.632 3.00 +GS0 C3C C2C CMC 114.019 3.00 +GS0 C3C C2C H75 109.899 3.00 +GS0 CMC C2C H75 106.927 3.00 +GS0 C1D C2D C3D 107.688 3.00 +GS0 C1D C2D CMD 126.278 3.00 +GS0 C3D C2D CMD 126.034 2.54 +GS0 C2 C3 C4 123.136 3.00 +GS0 C2 C3 C5 121.464 3.00 +GS0 C4 C3 C5 115.400 1.50 +GS0 C2A C3A C4A 101.953 1.50 +GS0 C2A C3A CMA 112.414 1.50 +GS0 C2A C3A H28 110.907 3.00 +GS0 C4A C3A CMA 112.951 1.50 +GS0 C4A C3A H28 110.632 3.00 +GS0 CMA C3A H28 106.927 3.00 +GS0 C2B C3B C4B 107.432 3.00 +GS0 C2B C3B CAB 128.774 3.00 +GS0 C4B C3B CAB 123.794 3.00 +GS0 C2C C3C C4C 102.545 1.50 +GS0 C2C C3C CAC 112.961 3.00 +GS0 C2C C3C H76 109.899 3.00 +GS0 C4C C3C CAC 111.549 3.00 +GS0 C4C C3C H76 111.033 3.00 +GS0 CAC C3C H76 108.400 2.05 +GS0 C2D C3D C4D 108.166 3.00 +GS0 C2D C3D CAD 143.238 2.44 +GS0 C4D C3D CAD 108.596 3.00 +GS0 C3 C4 H29 109.593 1.50 +GS0 C3 C4 H30 109.593 1.50 +GS0 C3 C4 H31 109.593 1.50 +GS0 H29 C4 H30 109.310 2.16 +GS0 H29 C4 H31 109.310 2.16 +GS0 H30 C4 H31 109.310 2.16 +GS0 C3A C4A CHB 122.183 2.05 +GS0 C3A C4A NA 113.574 1.50 +GS0 CHB C4A NA 124.242 1.50 +GS0 NB C4B C3B 109.294 2.29 +GS0 NB C4B CHC 121.757 3.00 +GS0 C3B C4B CHC 128.949 3.00 +GS0 C3C C4C CHD 121.986 2.63 +GS0 C3C C4C NC 112.542 1.78 +GS0 CHD C4C NC 125.472 3.00 +GS0 ND C4D C3D 108.723 3.00 +GS0 ND C4D CHA 138.344 3.00 +GS0 C3D C4D CHA 112.932 3.00 +GS0 C3 C5 C6 113.665 2.18 +GS0 C3 C5 H32 108.787 1.50 +GS0 C3 C5 H33 108.787 1.50 +GS0 C6 C5 H32 108.443 1.50 +GS0 C6 C5 H33 108.443 1.50 +GS0 H32 C5 H33 107.670 1.50 +GS0 C5 C6 C7 113.945 2.56 +GS0 C5 C6 H34 108.455 2.25 +GS0 C5 C6 H35 108.455 2.25 +GS0 C7 C6 H34 108.686 1.50 +GS0 C7 C6 H35 108.686 1.50 +GS0 H34 C6 H35 107.566 1.82 +GS0 C6 C7 C8 113.555 1.50 +GS0 C6 C7 H36 108.411 1.50 +GS0 C6 C7 H37 108.411 1.50 +GS0 C8 C7 H36 108.535 1.50 +GS0 C8 C7 H37 108.535 1.50 +GS0 H36 C7 H37 107.516 1.50 +GS0 C10 C8 C7 112.181 3.00 +GS0 C10 C8 C9 111.582 1.50 +GS0 C10 C8 H38 106.964 2.50 +GS0 C7 C8 C9 111.582 1.50 +GS0 C7 C8 H38 106.964 2.50 +GS0 C9 C8 H38 108.047 1.59 +GS0 C8 C9 H39 109.709 1.50 +GS0 C8 C9 H40 109.709 1.50 +GS0 C8 C9 H41 109.709 1.50 +GS0 H39 C9 H40 109.390 1.50 +GS0 H39 C9 H41 109.390 1.50 +GS0 H40 C9 H41 109.390 1.50 +GS0 C2A CAA CBA 114.776 1.50 +GS0 C2A CAA H42 108.647 1.50 +GS0 C2A CAA H43 108.647 1.50 +GS0 CBA CAA H42 108.901 1.50 +GS0 CBA CAA H43 108.901 1.50 +GS0 H42 CAA H43 107.711 1.50 +GS0 C3B CAB CBB 119.704 1.52 +GS0 C3B CAB OBB 120.779 1.85 +GS0 CBB CAB OBB 119.517 1.72 +GS0 C3C CAC CBC 113.110 2.02 +GS0 C3C CAC H44 108.658 1.50 +GS0 C3C CAC H45 108.658 1.50 +GS0 CBC CAC H44 108.987 1.50 +GS0 CBC CAC H45 108.987 1.50 +GS0 H44 CAC H45 107.939 1.50 +GS0 C3D CAD CBD 106.575 1.50 +GS0 C3D CAD OBD 130.496 1.50 +GS0 CBD CAD OBD 122.928 1.50 +GS0 CAA CBA CGA 112.753 3.00 +GS0 CAA CBA H47 108.907 1.50 +GS0 CAA CBA H48 108.907 1.50 +GS0 CGA CBA H47 108.908 1.50 +GS0 CGA CBA H48 108.908 1.50 +GS0 H47 CBA H48 107.539 1.50 +GS0 CAB CBB H49 109.479 1.50 +GS0 CAB CBB H50 109.479 1.50 +GS0 CAB CBB H51 109.479 1.50 +GS0 H49 CBB H50 109.388 2.41 +GS0 H49 CBB H51 109.388 2.41 +GS0 H50 CBB H51 109.388 2.41 +GS0 CAC CBC H52 109.934 3.00 +GS0 CAC CBC H53 109.934 3.00 +GS0 CAC CBC H54 109.934 3.00 +GS0 H52 CBC H53 109.357 2.19 +GS0 H52 CBC H54 109.357 2.19 +GS0 H53 CBC H54 109.357 2.19 +GS0 CAD CBD CGD 108.936 3.00 +GS0 CAD CBD CHA 104.366 1.50 +GS0 CAD CBD H55 112.478 3.00 +GS0 CGD CBD CHA 112.379 1.50 +GS0 CGD CBD H55 108.997 2.84 +GS0 CHA CBD H55 109.659 1.50 +GS0 O2D CED H56 109.385 1.50 +GS0 O2D CED H57 109.385 1.50 +GS0 O2D CED H58 109.385 1.50 +GS0 H56 CED H57 109.526 2.98 +GS0 H56 CED H58 109.526 2.98 +GS0 H57 CED H58 109.526 2.98 +GS0 CBA CGA O1A 125.336 1.50 +GS0 CBA CGA O2A 111.652 1.50 +GS0 O1A CGA O2A 123.012 1.56 +GS0 CBD CGD O1D 124.250 1.50 +GS0 CBD CGD O2D 112.094 1.50 +GS0 O1D CGD O2D 123.655 1.75 +GS0 C1A CHA C4D 128.223 3.00 +GS0 C1A CHA CBD 126.054 1.50 +GS0 C4D CHA CBD 105.724 1.50 +GS0 C1B CHB C4A 126.280 3.00 +GS0 C1B CHB H59 116.999 3.00 +GS0 C4A CHB H59 116.721 1.50 +GS0 C1C CHC C4B 126.280 3.00 +GS0 C1C CHC H60 116.721 1.50 +GS0 C4B CHC H60 116.999 3.00 +GS0 C1D CHD C4C 126.280 3.00 +GS0 C1D CHD H61 116.999 3.00 +GS0 C4C CHD H61 116.721 1.50 +GS0 C3A CMA H62 109.886 1.50 +GS0 C3A CMA H63 109.886 1.50 +GS0 C3A CMA H64 109.886 1.50 +GS0 H62 CMA H63 109.374 2.18 +GS0 H62 CMA H64 109.374 2.18 +GS0 H63 CMA H64 109.374 2.18 +GS0 C2B CMB H65 109.572 1.50 +GS0 C2B CMB H66 109.572 1.50 +GS0 C2B CMB H67 109.572 1.50 +GS0 H65 CMB H66 109.322 1.87 +GS0 H65 CMB H67 109.322 1.87 +GS0 H66 CMB H67 109.322 1.87 +GS0 C2C CMC H68 109.886 1.50 +GS0 C2C CMC H69 109.886 1.50 +GS0 C2C CMC H70 109.886 1.50 +GS0 H68 CMC H69 109.374 2.18 +GS0 H68 CMC H70 109.374 2.18 +GS0 H69 CMC H70 109.374 2.18 +GS0 C2D CMD H71 109.553 1.50 +GS0 C2D CMD H72 109.553 1.50 +GS0 C2D CMD H73 109.553 1.50 +GS0 H71 CMD H72 109.464 1.50 +GS0 H71 CMD H73 109.464 1.50 +GS0 H72 CMD H73 109.464 1.50 +GS0 C1A NA C4A 108.091 1.50 +GS0 C1C NC C4C 108.742 1.50 +GS0 C1 O2A CGA 116.186 3.00 +GS0 CED O2D CGD 116.110 1.50 +GS0 NB MG ND 180.0 5.0 +GS0 NB MG NA 90.0 5.0 +GS0 NB MG NC 90.0 5.0 +GS0 ND MG NA 90.0 5.0 +GS0 ND MG NC 90.0 5.0 +GS0 NA MG NC 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +GS0 const_0 CHB C1B NB C4B 180.000 0.0 1 +GS0 const_1 CHC C4B NB C1B 180.000 0.0 1 +GS0 sp3_sp3_1 C16 C17 C18 C19 -60.000 10.0 3 +GS0 sp3_sp3_2 C17 C18 C19 H20 180.000 10.0 3 +GS0 sp3_sp3_3 C17 C18 C20 H25 60.000 10.0 3 +GS0 sp2_sp3_1 CHA C1A C2A CAA -60.000 20.0 6 +GS0 sp2_sp2_1 C2A C1A CHA C4D 0.000 5.0 2 +GS0 sp2_sp2_2 C2A C1A NA C4A 0.000 5.0 1 +GS0 const_2 CHB C1B C2B CMB 0.000 0.0 1 +GS0 sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +GS0 sp2_sp3_2 CHC C1C C2C CMC -60.000 20.0 6 +GS0 sp2_sp2_4 C2C C1C CHC C4B 180.000 5.0 2 +GS0 sp2_sp2_5 CHC C1C NC C4C 180.000 5.0 1 +GS0 const_3 CHD C1D C2D CMD 0.000 0.0 1 +GS0 sp2_sp2_6 ND C1D CHD C4C 0.000 5.0 2 +GS0 sp2_sp2_7 C1 C2 C3 C4 0.000 5.0 2 +GS0 sp3_sp3_4 CAA C2A C3A CMA -60.000 10.0 3 +GS0 sp3_sp3_5 C1A C2A CAA CBA 180.000 10.0 3 +GS0 const_4 CHD C1D ND C4D 180.000 0.0 1 +GS0 const_5 C3D C4D ND C1D 0.000 0.0 1 +GS0 const_6 CMB C2B C3B CAB 0.000 0.0 1 +GS0 sp2_sp3_3 C1B C2B CMB H65 150.000 20.0 6 +GS0 sp3_sp3_6 CMC C2C C3C CAC -60.000 10.0 3 +GS0 sp3_sp3_7 C1C C2C CMC H68 180.000 10.0 3 +GS0 const_7 CMD C2D C3D C4D 180.000 0.0 1 +GS0 sp2_sp3_4 C1D C2D CMD H71 150.000 20.0 6 +GS0 sp2_sp3_5 C2 C3 C4 H29 0.000 20.0 6 +GS0 sp2_sp3_6 C2 C3 C5 C6 120.000 20.0 6 +GS0 sp2_sp3_7 CHB C4A C3A CMA -60.000 20.0 6 +GS0 sp3_sp3_8 C2A C3A CMA H62 180.000 10.0 3 +GS0 const_8 CAB C3B C4B CHC 0.000 0.0 1 +GS0 sp2_sp2_8 C2B C3B CAB CBB 180.000 5.0 2 +GS0 sp2_sp3_8 CHD C4C C3C CAC -60.000 20.0 6 +GS0 sp3_sp3_9 C2C C3C CAC CBC 180.000 10.0 3 +GS0 const_9 C2D C3D C4D ND 0.000 0.0 1 +GS0 sp2_sp2_9 C2D C3D CAD OBD 0.000 5.0 1 +GS0 sp2_sp2_10 C3A C4A CHB C1B 180.000 5.0 2 +GS0 sp2_sp2_11 CHB C4A NA C1A 180.000 5.0 1 +GS0 sp2_sp3_9 C3 C2 C1 O2A 120.000 20.0 6 +GS0 sp2_sp3_10 C2 C1 O2A CGA 180.000 20.0 3 +GS0 sp2_sp2_12 NB C4B CHC C1C 0.000 5.0 2 +GS0 sp2_sp2_13 C3C C4C CHD C1D 180.000 5.0 2 +GS0 sp2_sp2_14 CHD C4C NC C1C 180.000 5.0 1 +GS0 sp2_sp2_15 ND C4D CHA C1A 0.000 5.0 1 +GS0 sp3_sp3_10 C3 C5 C6 C7 180.000 10.0 3 +GS0 sp3_sp3_11 C5 C6 C7 C8 180.000 10.0 3 +GS0 sp3_sp3_12 C6 C7 C8 C10 180.000 10.0 3 +GS0 sp3_sp3_13 C10 C8 C9 H39 180.000 10.0 3 +GS0 sp3_sp3_14 C2A CAA CBA CGA 180.000 10.0 3 +GS0 sp2_sp3_11 OBB CAB CBB H49 180.000 20.0 6 +GS0 sp3_sp3_15 C11 C10 C8 C7 180.000 10.0 3 +GS0 sp3_sp3_16 C8 C10 C11 C12 180.000 10.0 3 +GS0 sp3_sp3_17 C3C CAC CBC H52 180.000 10.0 3 +GS0 sp2_sp3_12 OBD CAD CBD CGD -60.000 20.0 6 +GS0 sp2_sp3_13 O1A CGA CBA CAA 120.000 20.0 6 +GS0 sp2_sp3_14 O1D CGD CBD CAD 0.000 20.0 6 +GS0 sp2_sp3_15 C1A CHA CBD CGD -60.000 20.0 6 +GS0 sp2_sp3_16 H56 CED O2D CGD -60.000 20.0 3 +GS0 sp2_sp2_16 CBA CGA O2A C1 180.000 5.0 2 +GS0 sp2_sp2_17 O1D CGD O2D CED 0.000 5.0 2 +GS0 sp3_sp3_18 C10 C11 C12 C13 180.000 10.0 3 +GS0 sp3_sp3_19 C11 C12 C13 C14 180.000 10.0 3 +GS0 sp3_sp3_20 C12 C13 C14 H10 180.000 10.0 3 +GS0 sp3_sp3_21 C12 C13 C15 C16 180.000 10.0 3 +GS0 sp3_sp3_22 C13 C15 C16 C17 180.000 10.0 3 +GS0 sp3_sp3_23 C15 C16 C17 C18 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +GS0 chir_1 C13 C12 C15 C14 negative +GS0 chir_2 C18 C17 C19 C20 both +GS0 chir_3 C2A C1A C3A CAA positive +GS0 chir_4 C2C C1C C3C CMC negative +GS0 chir_5 C3A C4A C2A CMA positive +GS0 chir_6 C3C C4C C2C CAC negative +GS0 chir_7 C8 C7 C10 C9 negative +GS0 chir_8 CBD CGD CAD CHA positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +GS0 plan-17 MG 0.060 +GS0 plan-17 NB 0.060 +GS0 plan-17 C1B 0.060 +GS0 plan-17 C4B 0.060 +GS0 plan-18 MG 0.060 +GS0 plan-18 ND 0.060 +GS0 plan-18 C1D 0.060 +GS0 plan-18 C4D 0.060 +GS0 plan-19 MG 0.060 +GS0 plan-19 NA 0.060 +GS0 plan-19 C1A 0.060 +GS0 plan-19 C4A 0.060 +GS0 plan-20 MG 0.060 +GS0 plan-20 NC 0.060 +GS0 plan-20 C1C 0.060 +GS0 plan-20 C4C 0.060 +GS0 plan-1 C1B 0.020 +GS0 plan-1 C2B 0.020 +GS0 plan-1 C3B 0.020 +GS0 plan-1 C4B 0.020 +GS0 plan-1 CAB 0.020 +GS0 plan-1 CHB 0.020 +GS0 plan-1 CHC 0.020 +GS0 plan-1 CMB 0.020 +GS0 plan-1 NB 0.020 +GS0 plan-2 C1D 0.020 +GS0 plan-2 C2D 0.020 +GS0 plan-2 C3D 0.020 +GS0 plan-2 C4D 0.020 +GS0 plan-2 CAD 0.020 +GS0 plan-2 CHA 0.020 +GS0 plan-2 CHD 0.020 +GS0 plan-2 CMD 0.020 +GS0 plan-2 ND 0.020 +GS0 plan-3 C1A 0.020 +GS0 plan-3 C2A 0.020 +GS0 plan-3 CHA 0.020 +GS0 plan-3 NA 0.020 +GS0 plan-4 C1C 0.020 +GS0 plan-4 C2C 0.020 +GS0 plan-4 CHC 0.020 +GS0 plan-4 NC 0.020 +GS0 plan-5 C1 0.020 +GS0 plan-5 C2 0.020 +GS0 plan-5 C3 0.020 +GS0 plan-5 H23 0.020 +GS0 plan-6 C2 0.020 +GS0 plan-6 C3 0.020 +GS0 plan-6 C4 0.020 +GS0 plan-6 C5 0.020 +GS0 plan-7 C3A 0.020 +GS0 plan-7 C4A 0.020 +GS0 plan-7 CHB 0.020 +GS0 plan-7 NA 0.020 +GS0 plan-8 C3C 0.020 +GS0 plan-8 C4C 0.020 +GS0 plan-8 CHD 0.020 +GS0 plan-8 NC 0.020 +GS0 plan-9 C3B 0.020 +GS0 plan-9 CAB 0.020 +GS0 plan-9 CBB 0.020 +GS0 plan-9 OBB 0.020 +GS0 plan-10 C3D 0.020 +GS0 plan-10 CAD 0.020 +GS0 plan-10 CBD 0.020 +GS0 plan-10 OBD 0.020 +GS0 plan-11 CBA 0.020 +GS0 plan-11 CGA 0.020 +GS0 plan-11 O1A 0.020 +GS0 plan-11 O2A 0.020 +GS0 plan-12 CBD 0.020 +GS0 plan-12 CGD 0.020 +GS0 plan-12 O1D 0.020 +GS0 plan-12 O2D 0.020 +GS0 plan-13 C1A 0.020 +GS0 plan-13 C4D 0.020 +GS0 plan-13 CBD 0.020 +GS0 plan-13 CHA 0.020 +GS0 plan-14 C1B 0.020 +GS0 plan-14 C4A 0.020 +GS0 plan-14 CHB 0.020 +GS0 plan-14 H59 0.020 +GS0 plan-15 C1C 0.020 +GS0 plan-15 C4B 0.020 +GS0 plan-15 CHC 0.020 +GS0 plan-15 H60 0.020 +GS0 plan-16 C1D 0.020 +GS0 plan-16 C4C 0.020 +GS0 plan-16 CHD 0.020 +GS0 plan-16 H61 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +GS0 ring-1 NB YES +GS0 ring-1 C1B YES +GS0 ring-1 C2B YES +GS0 ring-1 C3B YES +GS0 ring-1 C4B YES +GS0 ring-2 C1A NO +GS0 ring-2 C2A NO +GS0 ring-2 C3A NO +GS0 ring-2 C4A NO +GS0 ring-2 NA NO +GS0 ring-3 C1C NO +GS0 ring-3 C2C NO +GS0 ring-3 C3C NO +GS0 ring-3 C4C NO +GS0 ring-3 NC NO +GS0 ring-4 ND YES +GS0 ring-4 C1D YES +GS0 ring-4 C2D YES +GS0 ring-4 C3D YES +GS0 ring-4 C4D YES +GS0 ring-5 C3D NO +GS0 ring-5 C4D NO +GS0 ring-5 CAD NO +GS0 ring-5 CBD NO +GS0 ring-5 CHA NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GS0 acedrg 311 'dictionary generator' +GS0 'acedrg_database' 12 'data source' +GS0 rdkit 2019.09.1 'Chemoinformatics tool' +GS0 servalcat 0.4.93 'optimization tool' +GS0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GUH.cif b/g/GUH.cif new file mode 100644 index 0000000000..b0623d460e --- /dev/null +++ b/g/GUH.cif @@ -0,0 +1,323 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GUH GUH "Mo6 cluster" NON-POLYMER 46 26 . + +data_comp_GUH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GUH MO1 MO1 MO MO 9.00 44.823 34.362 31.631 +GUH MO4 MO4 MO MO 11.00 46.451 31.787 32.724 +GUH MO6 MO6 MO MO 8.00 48.644 32.223 30.451 +GUH MO7 MO7 MO MO 8.00 46.281 30.312 29.881 +GUH MO2 MO2 MO MO 8.00 43.750 31.578 31.018 +GUH MO3 MO3 MO MO 10.00 47.746 34.677 32.075 +GUH O1 O1 O O -1 44.537 34.836 33.243 +GUH O11 O11 O O -2 47.470 31.046 30.871 +GUH O12 O12 O O -1 47.369 30.556 34.313 +GUH O13 O13 O O -1 43.483 35.389 31.403 +GUH O16 O16 O O -1 49.779 31.059 29.949 +GUH O18 O18 O O -1 49.582 31.848 31.822 +GUH O19 O19 O O -1 47.477 29.372 29.114 +GUH O2 O2 O O -1 45.199 34.390 29.970 +GUH O24 O24 O O -1 42.276 32.369 31.352 +GUH O25 O25 O O -2 45.440 31.503 30.773 +GUH O26 O26 O O -2 47.538 33.124 31.390 +GUH O27 O27 O O -1 47.176 36.139 32.744 +GUH O28 O28 O O -1 46.472 30.793 28.259 +GUH O3 O3 O O -2 46.021 35.567 31.633 +GUH O32 O32 O O -1 49.386 34.974 32.430 +GUH O33 O33 O O -1 48.152 33.894 33.532 +GUH O34 O34 O O -1 50.159 32.993 30.327 +GUH O35 O35 O O -1 48.296 32.888 28.922 +GUH O36 O36 O O -1 46.308 29.421 31.334 +GUH O4 O4 O O -2 46.266 33.896 32.399 +GUH O5 O5 O O -2 44.509 32.730 32.021 +GUH O6 O6 O O -1 43.718 31.890 29.345 +GUH O7 O7 O O -1 43.923 30.826 32.538 +GUH O71 O71 O O -1 45.363 29.110 29.091 +GUH O8 O8 O O -1 43.082 30.027 30.793 +GUH O9 O9 O O -1 47.908 35.373 30.527 +GUH H1 H1 H H 0 43.871 34.415 33.605 +GUH H2 H2 H H 0 46.774 30.023 34.646 +GUH H3 H3 H H 0 42.739 34.986 31.583 +GUH H4 H4 H H 0 49.708 30.906 29.099 +GUH H5 H5 H H 0 49.109 31.600 32.504 +GUH H6 H6 H H 0 47.729 28.686 29.580 +GUH H7 H7 H H 0 44.497 34.454 29.468 +GUH H8 H8 H H 0 41.636 31.822 31.555 +GUH H9 H9 H H 0 47.674 36.445 33.383 +GUH H10 H10 H H 0 46.065 31.542 28.110 +GUH H11 H11 H H 0 49.626 35.787 32.251 +GUH H12 H12 H H 0 47.803 34.273 34.228 +GUH H13 H13 H H 0 50.100 33.835 30.130 +GUH H14 H14 H H 0 47.506 33.242 28.928 +GUH H15 H15 H H 0 45.568 28.992 31.470 +GUH H16 H16 H H 0 42.916 32.038 29.054 +GUH H17 H17 H H 0 43.234 30.928 33.054 +GUH H18 H18 H H 0 44.627 29.409 28.744 +GUH H19 H19 H H 0 42.425 30.030 30.228 +GUH H20 H20 H H 0 48.106 36.217 30.534 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GUH O1 O(H) +GUH O11 O +GUH O12 O(H) +GUH O13 O(H) +GUH O16 O(H) +GUH O18 O(H) +GUH O19 O(H) +GUH O2 O(H) +GUH O24 O(H) +GUH O25 O +GUH O26 O +GUH O27 O(H) +GUH O28 O(H) +GUH O3 O +GUH O32 O(H) +GUH O33 O(H) +GUH O34 O(H) +GUH O35 O(H) +GUH O36 O(H) +GUH O4 O +GUH O5 O +GUH O6 O(H) +GUH O7 O(H) +GUH O71 O(H) +GUH O8 O(H) +GUH O9 O(H) +GUH H1 H(O) +GUH H2 H(O) +GUH H3 H(O) +GUH H4 H(O) +GUH H5 H(O) +GUH H6 H(O) +GUH H7 H(O) +GUH H8 H(O) +GUH H9 H(O) +GUH H10 H(O) +GUH H11 H(O) +GUH H12 H(O) +GUH H13 H(O) +GUH H14 H(O) +GUH H15 H(O) +GUH H16 H(O) +GUH H17 H(O) +GUH H18 H(O) +GUH H19 H(O) +GUH H20 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GUH O1 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O11 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O11 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O11 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O12 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O19 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O24 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O25 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O25 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O26 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O26 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O26 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O27 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O28 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O3 MO3 SINGLE n 1.970 0.04 1.970 0.04 +GUH O32 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O33 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O34 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O35 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GUH O36 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O4 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O4 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GUH O5 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O5 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O6 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O71 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GUH O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GUH O9 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GUH O4 MO4 SINGLE n 2.2 0.2 2.2 0.2 +GUH O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O13 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O16 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O18 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O19 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O2 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O24 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O27 H9 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O28 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O32 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O33 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O34 H13 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O35 H14 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O36 H15 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O6 H16 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O7 H17 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O71 H18 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O8 H19 SINGLE n 0.972 0.0180 0.866 0.0200 +GUH O9 H20 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GUH MO1 O1 H1 109.47 5.0 +GUH MO1 O13 H3 109.47 5.0 +GUH MO1 O2 H7 109.47 5.0 +GUH MO1 O3 MO3 109.47 5.0 +GUH MO1 O4 MO3 109.47 5.0 +GUH MO1 O4 MO4 109.47 5.0 +GUH MO1 O5 MO2 109.47 5.0 +GUH MO1 O5 MO4 109.47 5.0 +GUH MO4 O11 MO6 109.47 5.0 +GUH MO4 O11 MO7 109.47 5.0 +GUH MO4 O12 H2 109.47 5.0 +GUH MO4 O25 MO2 109.47 5.0 +GUH MO4 O25 MO7 109.47 5.0 +GUH MO4 O26 MO3 109.47 5.0 +GUH MO4 O26 MO6 109.47 5.0 +GUH MO4 O5 MO2 109.47 5.0 +GUH MO4 O4 MO3 109.47 5.0 +GUH MO6 O11 MO7 109.47 5.0 +GUH MO6 O16 H4 109.47 5.0 +GUH MO6 O18 H5 109.47 5.0 +GUH MO6 O26 MO3 109.47 5.0 +GUH MO6 O34 H13 109.47 5.0 +GUH MO6 O35 H14 109.47 5.0 +GUH MO7 O19 H6 109.47 5.0 +GUH MO7 O25 MO2 109.47 5.0 +GUH MO7 O28 H10 109.47 5.0 +GUH MO7 O36 H15 109.47 5.0 +GUH MO7 O71 H18 109.47 5.0 +GUH MO2 O24 H8 109.47 5.0 +GUH MO2 O6 H16 109.47 5.0 +GUH MO2 O7 H17 109.47 5.0 +GUH MO2 O8 H19 109.47 5.0 +GUH MO3 O27 H9 109.47 5.0 +GUH MO3 O32 H11 109.47 5.0 +GUH MO3 O33 H12 109.47 5.0 +GUH MO3 O9 H20 109.47 5.0 +GUH O2 MO1 O1 159.78 8.55 +GUH O2 MO1 O13 89.16 10.99 +GUH O2 MO1 O4 89.16 10.99 +GUH O2 MO1 O5 89.16 10.99 +GUH O2 MO1 O3 89.16 10.99 +GUH O1 MO1 O13 89.16 10.99 +GUH O1 MO1 O4 89.16 10.99 +GUH O1 MO1 O5 89.16 10.99 +GUH O1 MO1 O3 89.16 10.99 +GUH O13 MO1 O4 159.85 8.71 +GUH O13 MO1 O5 89.16 10.99 +GUH O13 MO1 O3 89.16 10.99 +GUH O4 MO1 O5 89.16 10.99 +GUH O4 MO1 O3 89.16 10.99 +GUH O5 MO1 O3 159.78 8.55 +GUH O6 MO2 O8 89.15 11.03 +GUH O6 MO2 O25 89.15 11.03 +GUH O6 MO2 O7 159.67 8.5 +GUH O6 MO2 O24 89.15 11.03 +GUH O6 MO2 O5 89.15 11.03 +GUH O8 MO2 O25 89.15 11.03 +GUH O8 MO2 O7 89.15 11.03 +GUH O8 MO2 O24 89.15 11.03 +GUH O8 MO2 O5 159.73 8.64 +GUH O25 MO2 O7 89.15 11.03 +GUH O25 MO2 O24 159.73 8.64 +GUH O25 MO2 O5 89.15 11.03 +GUH O7 MO2 O24 89.15 11.03 +GUH O7 MO2 O5 89.15 11.03 +GUH O24 MO2 O5 89.15 11.03 +GUH O9 MO3 O4 89.15 11.0 +GUH O9 MO3 O26 89.15 11.0 +GUH O9 MO3 O32 89.15 11.0 +GUH O9 MO3 O33 159.73 8.44 +GUH O9 MO3 O27 89.15 11.0 +GUH O4 MO3 O26 89.15 11.0 +GUH O4 MO3 O32 159.79 8.59 +GUH O4 MO3 O33 89.15 11.0 +GUH O4 MO3 O27 89.15 11.0 +GUH O26 MO3 O32 89.15 11.0 +GUH O26 MO3 O33 89.15 11.0 +GUH O26 MO3 O27 159.79 8.59 +GUH O32 MO3 O33 89.15 11.0 +GUH O32 MO3 O27 89.15 11.0 +GUH O33 MO3 O27 89.15 11.0 +GUH O16 MO6 O34 89.17 10.95 +GUH O16 MO6 O35 89.17 10.95 +GUH O16 MO6 O11 89.17 10.95 +GUH O16 MO6 O18 89.17 10.95 +GUH O16 MO6 O26 159.89 8.59 +GUH O34 MO6 O35 89.17 10.95 +GUH O34 MO6 O11 159.89 8.59 +GUH O34 MO6 O18 89.17 10.95 +GUH O34 MO6 O26 89.17 10.95 +GUH O35 MO6 O11 89.17 10.95 +GUH O35 MO6 O18 159.83 8.44 +GUH O35 MO6 O26 89.17 10.95 +GUH O11 MO6 O18 89.17 10.95 +GUH O11 MO6 O26 89.17 10.95 +GUH O18 MO6 O26 89.17 10.95 +GUH O19 MO7 O28 89.15 11.03 +GUH O19 MO7 O71 89.15 11.03 +GUH O19 MO7 O11 89.15 11.03 +GUH O19 MO7 O25 159.63 8.38 +GUH O19 MO7 O36 89.15 11.03 +GUH O28 MO7 O71 89.15 11.03 +GUH O28 MO7 O11 89.15 11.03 +GUH O28 MO7 O25 89.15 11.03 +GUH O28 MO7 O36 159.68 8.51 +GUH O71 MO7 O11 159.68 8.51 +GUH O71 MO7 O25 89.15 11.03 +GUH O71 MO7 O36 89.15 11.03 +GUH O11 MO7 O25 89.15 11.03 +GUH O11 MO7 O36 89.15 11.03 +GUH O25 MO7 O36 89.15 11.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GUH acedrg 311 'dictionary generator' +GUH 'acedrg_database' 12 'data source' +GUH rdkit 2019.09.1 'Chemoinformatics tool' +GUH servalcat 0.4.93 'optimization tool' +GUH metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GWN.cif b/g/GWN.cif index 99288d5639..13e4487142 100644 --- a/g/GWN.cif +++ b/g/GWN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GWN GWN "Mo8 cluster" NON-POLYMER 43 28 . data_comp_GWN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,57 +20,57 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GWN MO1 MO1 MO MO 10.00 44.528 34.226 32.088 -GWN MO2 MO2 MO MO 11.00 43.773 31.851 31.384 -GWN MO3 MO3 MO MO 9.00 47.112 34.254 32.473 -GWN MO4 MO4 MO MO 11.00 46.032 32.135 32.523 -GWN MO5 MO5 MO MO 10.00 44.292 31.048 28.882 -GWN MO6 MO6 MO MO 10.00 47.907 31.375 30.862 -GWN MO7 MO7 MO MO 11.00 46.348 30.309 30.001 -GWN MO8 MO8 MO MO 9.00 46.428 31.662 27.848 -GWN O3 O3 O O -2 45.928 34.982 31.492 -GWN O1 O1 O O -1 44.062 35.397 33.231 -GWN O11 O11 O O -2 46.514 30.773 31.628 -GWN O12 O12 O O -1 46.588 31.404 33.955 -GWN O13 O13 O O -1 43.477 29.563 29.048 -GWN O14 O14 O O -2 45.715 30.229 28.423 -GWN O15 O15 O O -1 43.413 31.001 27.425 -GWN O16 O16 O O -2 47.089 31.723 29.412 -GWN O17 O17 O O -1 46.133 31.384 26.196 -GWN O18 O18 O O -1 49.023 30.835 32.027 -GWN O19 O19 O O -2 47.991 29.873 30.066 -GWN O2 O2 O O -1 43.801 34.909 30.711 -GWN O20 O20 O O -1 47.058 33.236 27.708 -GWN O22 O22 O O -2 45.000 32.474 28.284 -GWN O24 O24 O O -2 43.188 33.190 32.255 -GWN O25 O25 O O -2 44.811 30.850 30.486 -GWN O26 O26 O O -2 47.436 32.736 31.772 -GWN O27 O27 O O -1 47.164 35.786 33.212 -GWN O29 O29 O O -1 47.979 31.178 27.348 -GWN O33 O33 O O -1 48.232 33.921 33.709 -GWN O34 O34 O O -1 49.383 32.069 30.380 -GWN O36 O36 O O -1 46.081 28.655 30.296 -GWN O4 O4 O O -2 45.689 33.659 33.195 -GWN O5 O5 O O -2 45.131 32.862 31.278 -GWN O6 O6 O O -2 43.236 32.039 29.780 -GWN O7 O7 O O -2 44.559 31.334 32.800 -GWN O8 O8 O O -1 42.599 30.717 31.858 -GWN O9 O9 O O -1 48.301 34.986 31.500 -GWN H1 H1 H H 0 43.200 35.410 33.309 -GWN H2 H2 H H 0 46.157 31.721 34.635 -GWN H3 H3 H H 0 42.677 29.686 29.357 -GWN H4 H4 H H 0 42.610 31.306 27.540 -GWN H5 H5 H H 0 45.489 31.896 25.924 -GWN H6 H6 H H 0 48.694 30.194 32.506 -GWN H7 H7 H H 0 43.039 35.261 30.925 -GWN H8 H8 H H 0 46.755 33.621 26.994 -GWN H9 H9 H H 0 46.657 35.799 33.913 -GWN H10 H10 H H 0 48.037 30.314 27.383 -GWN H11 H11 H H 0 47.815 33.768 34.453 -GWN H12 H12 H H 0 49.243 32.774 29.897 -GWN H13 H13 H H 0 45.448 28.541 30.877 -GWN H14 H14 H H 0 41.809 31.039 31.710 -GWN H15 H15 H H 0 48.201 34.779 30.665 +GWN MO1 MO1 MO MO 10.00 44.486 34.179 32.042 +GWN MO3 MO3 MO MO 9.00 47.227 34.273 32.167 +GWN MO4 MO4 MO MO 11.00 45.981 31.938 32.571 +GWN MO6 MO6 MO MO 10.00 48.024 31.628 30.841 +GWN MO7 MO7 MO MO 11.00 45.950 30.156 30.280 +GWN MO5 MO5 MO MO 10.00 44.062 31.157 28.715 +GWN MO8 MO8 MO MO 9.00 46.705 31.554 28.063 +GWN MO2 MO2 MO MO 11.00 43.582 31.654 31.354 +GWN O3 O3 O O -2 45.874 34.790 31.276 +GWN O1 O1 O O -1 44.036 35.383 33.155 +GWN O11 O11 O O -2 46.783 30.767 31.632 +GWN O12 O12 O O -1 46.586 31.427 34.076 +GWN O13 O13 O O -1 43.160 29.721 28.593 +GWN O14 O14 O O -2 45.585 30.395 28.630 +GWN O15 O15 O O -1 43.313 31.543 27.238 +GWN O16 O16 O O -2 46.705 31.581 29.764 +GWN O17 O17 O O -1 46.203 31.581 26.437 +GWN O18 O18 O O -1 49.288 30.988 31.785 +GWN O19 O19 O O -2 47.648 30.106 30.187 +GWN O2 O2 O O -1 43.613 34.838 30.740 +GWN O20 O20 O O -1 47.553 33.017 27.863 +GWN O22 O22 O O -2 45.245 32.346 28.434 +GWN O24 O24 O O -2 43.227 33.052 32.261 +GWN O25 O25 O O -2 44.293 30.543 30.275 +GWN O26 O26 O O -2 47.488 32.589 32.146 +GWN O27 O27 O O -1 47.105 35.868 32.745 +GWN O29 O29 O O -1 47.915 30.608 27.328 +GWN O33 O33 O O -1 48.323 34.078 33.453 +GWN O34 O34 O O -1 49.436 31.917 29.937 +GWN O36 O36 O O -1 45.762 28.491 30.568 +GWN O4 O4 O O -2 45.838 33.602 32.901 +GWN O5 O5 O O -2 44.939 32.664 31.440 +GWN O6 O6 O O -2 43.061 32.034 29.776 +GWN O7 O7 O O -2 44.517 31.079 32.650 +GWN O8 O8 O O -1 42.212 30.745 31.788 +GWN O9 O9 O O -1 48.449 34.781 31.099 +GWN H1 H1 H H 0 43.208 35.269 33.385 +GWN H2 H2 H H 0 45.938 31.383 34.648 +GWN H3 H3 H H 0 42.340 29.873 28.825 +GWN H4 H4 H H 0 42.495 31.785 27.383 +GWN H5 H5 H H 0 45.741 30.875 26.241 +GWN H6 H6 H H 0 49.015 30.731 32.565 +GWN H7 H7 H H 0 42.850 35.142 31.015 +GWN H8 H8 H H 0 47.074 33.614 27.457 +GWN H9 H9 H H 0 46.666 35.884 33.491 +GWN H10 H10 H H 0 47.663 29.779 27.311 +GWN H11 H11 H H 0 47.894 33.953 34.195 +GWN H12 H12 H H 0 49.498 32.750 29.715 +GWN H13 H13 H H 0 45.062 28.202 30.148 +GWN H14 H14 H H 0 41.497 31.204 31.623 +GWN H15 H15 H H 0 48.109 35.035 30.344 loop_ _chem_comp_acedrg.comp_id @@ -131,54 +130,54 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GWN O3 MO1 SING n 1.7 0.02 1.7 0.02 -GWN O3 MO3 SING n 1.7 0.02 1.7 0.02 -GWN O1 MO1 SING n 1.7 0.02 1.7 0.02 -GWN O11 MO4 SING n 1.7 0.02 1.7 0.02 -GWN O11 MO6 SING n 1.7 0.02 1.7 0.02 -GWN O11 MO7 SING n 1.7 0.02 1.7 0.02 -GWN O12 MO4 SING n 1.7 0.02 1.7 0.02 -GWN O13 MO5 SING n 1.7 0.02 1.7 0.02 -GWN O14 MO5 SING n 1.7 0.02 1.7 0.02 -GWN O14 MO7 SING n 1.7 0.02 1.7 0.02 -GWN O14 MO8 SING n 1.7 0.02 1.7 0.02 -GWN O15 MO5 SING n 1.7 0.02 1.7 0.02 -GWN O16 MO6 SING n 1.7 0.02 1.7 0.02 -GWN O16 MO7 SING n 1.7 0.02 1.7 0.02 -GWN O16 MO8 SING n 1.7 0.02 1.7 0.02 -GWN O17 MO8 SING n 1.7 0.02 1.7 0.02 -GWN O18 MO6 SING n 1.7 0.02 1.7 0.02 -GWN O19 MO6 SING n 1.7 0.02 1.7 0.02 -GWN O19 MO7 SING n 1.7 0.02 1.7 0.02 -GWN O2 MO1 SING n 1.7 0.02 1.7 0.02 -GWN O20 MO8 SING n 1.7 0.02 1.7 0.02 -GWN O22 MO5 SING n 1.7 0.02 1.7 0.02 -GWN O22 MO8 SING n 1.7 0.02 1.7 0.02 -GWN O24 MO1 SING n 1.7 0.02 1.7 0.02 -GWN O24 MO2 SING n 1.7 0.02 1.7 0.02 -GWN O25 MO2 SING n 1.7 0.02 1.7 0.02 -GWN O25 MO5 SING n 1.7 0.02 1.7 0.02 -GWN O25 MO7 SING n 1.7 0.02 1.7 0.02 -GWN O26 MO3 SING n 1.7 0.02 1.7 0.02 -GWN O26 MO4 SING n 1.7 0.02 1.7 0.02 -GWN O26 MO6 SING n 1.7 0.02 1.7 0.02 -GWN O27 MO3 SING n 1.7 0.02 1.7 0.02 -GWN O29 MO8 SING n 1.7 0.02 1.7 0.02 -GWN O33 MO3 SING n 1.7 0.02 1.7 0.02 -GWN O34 MO6 SING n 1.7 0.02 1.7 0.02 -GWN O36 MO7 SING n 1.7 0.02 1.7 0.02 -GWN O4 MO1 SING n 1.7 0.02 1.7 0.02 -GWN O4 MO3 SING n 1.7 0.02 1.7 0.02 -GWN O4 MO4 SING n 1.7 0.02 1.7 0.02 -GWN O5 MO1 SING n 1.7 0.02 1.7 0.02 -GWN O5 MO2 SING n 1.7 0.02 1.7 0.02 -GWN O5 MO4 SING n 1.7 0.02 1.7 0.02 -GWN O6 MO2 SING n 1.7 0.02 1.7 0.02 -GWN O6 MO5 SING n 1.7 0.02 1.7 0.02 -GWN O7 MO2 SING n 1.7 0.02 1.7 0.02 -GWN O7 MO4 SING n 1.7 0.02 1.7 0.02 -GWN O8 MO2 SING n 1.7 0.02 1.7 0.02 -GWN O9 MO3 SING n 1.7 0.02 1.7 0.02 +GWN O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O3 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O1 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O11 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O11 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O11 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O12 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O13 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O14 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O14 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O14 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O15 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O16 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O16 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O17 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O19 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O19 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O20 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O22 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O22 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O24 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O24 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O25 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O25 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O26 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O26 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O26 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O27 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O29 MO8 SINGLE n 1.7 0.02 1.7 0.02 +GWN O33 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O34 MO6 SINGLE n 1.7 0.02 1.7 0.02 +GWN O36 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GWN O4 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O4 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GWN O4 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GWN O5 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O5 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O6 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O6 MO5 SINGLE n 1.7 0.02 1.7 0.02 +GWN O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O7 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GWN O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +GWN O9 MO3 SINGLE n 1.7 0.02 1.7 0.02 GWN O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 GWN O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 GWN O13 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -202,155 +201,176 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GWN MO1 O1 H1 109.47 5.0 -GWN MO1 O2 H7 109.47 5.0 -GWN MO3 O27 H9 109.47 5.0 -GWN MO3 O33 H11 109.47 5.0 -GWN MO3 O9 H15 109.47 5.0 -GWN MO4 O12 H2 109.47 5.0 -GWN MO6 O18 H6 109.47 5.0 -GWN MO6 O34 H12 109.47 5.0 -GWN MO7 O36 H13 109.47 5.0 -GWN MO5 O13 H3 109.47 5.0 -GWN MO5 O15 H4 109.47 5.0 -GWN MO8 O17 H5 109.47 5.0 -GWN MO8 O20 H8 109.47 5.0 -GWN MO8 O29 H10 109.47 5.0 -GWN MO2 O8 H14 109.47 5.0 -GWN O1 MO1 O2 89.156 11.018 -GWN O1 MO1 O24 89.156 11.018 -GWN O1 MO1 O4 89.156 11.018 -GWN O1 MO1 O5 159.752 8.595 -GWN O1 MO1 O3 89.156 11.018 -GWN O2 MO1 O24 89.156 11.018 -GWN O2 MO1 O4 159.752 8.595 -GWN O2 MO1 O5 89.156 11.018 -GWN O2 MO1 O3 89.156 11.018 -GWN O24 MO1 O4 89.156 11.018 -GWN O24 MO1 O5 89.156 11.018 -GWN O24 MO1 O3 159.752 8.595 -GWN O4 MO1 O5 89.156 11.018 -GWN O4 MO1 O3 89.156 11.018 -GWN O5 MO1 O3 89.156 11.018 -GWN O25 MO2 O6 89.154 11.008 -GWN O25 MO2 O8 89.154 11.008 -GWN O25 MO2 O7 89.154 11.008 -GWN O25 MO2 O24 159.789 8.674 -GWN O25 MO2 O5 89.154 11.008 -GWN O6 MO2 O8 89.154 11.008 -GWN O6 MO2 O7 159.789 8.674 -GWN O6 MO2 O24 89.154 11.008 -GWN O6 MO2 O5 89.154 11.008 -GWN O8 MO2 O7 89.154 11.008 -GWN O8 MO2 O24 89.154 11.008 -GWN O8 MO2 O5 159.789 8.674 -GWN O7 MO2 O24 89.154 11.008 -GWN O7 MO2 O5 89.154 11.008 -GWN O24 MO2 O5 89.154 11.008 -GWN O4 MO3 O3 89.158 11.026 -GWN O4 MO3 O26 89.158 11.026 -GWN O4 MO3 O33 89.158 11.026 -GWN O4 MO3 O9 159.677 8.449 -GWN O4 MO3 O27 89.158 11.026 -GWN O3 MO3 O26 89.158 11.026 -GWN O3 MO3 O33 159.735 8.592 -GWN O3 MO3 O9 89.158 11.026 -GWN O3 MO3 O27 89.158 11.026 -GWN O26 MO3 O33 89.158 11.026 -GWN O26 MO3 O9 89.158 11.026 -GWN O26 MO3 O27 159.735 8.592 -GWN O33 MO3 O9 89.158 11.026 -GWN O33 MO3 O27 89.158 11.026 -GWN O9 MO3 O27 89.158 11.026 -GWN O11 MO4 O12 89.156 10.998 -GWN O11 MO4 O7 89.156 10.998 -GWN O11 MO4 O4 159.786 8.616 -GWN O11 MO4 O5 89.156 10.998 -GWN O11 MO4 O26 89.156 10.998 -GWN O12 MO4 O7 89.156 10.998 -GWN O12 MO4 O4 89.156 10.998 -GWN O12 MO4 O5 159.725 8.468 -GWN O12 MO4 O26 89.156 10.998 -GWN O7 MO4 O4 89.156 10.998 -GWN O7 MO4 O5 89.156 10.998 -GWN O7 MO4 O26 159.725 8.468 -GWN O4 MO4 O5 89.156 10.998 -GWN O4 MO4 O26 89.156 10.998 -GWN O5 MO4 O26 89.156 10.998 -GWN O13 MO5 O14 89.145 11.068 -GWN O13 MO5 O25 89.145 11.068 -GWN O13 MO5 O15 89.145 11.068 -GWN O13 MO5 O22 159.582 8.481 -GWN O13 MO5 O6 89.145 11.068 -GWN O14 MO5 O25 89.145 11.068 -GWN O14 MO5 O15 89.145 11.068 -GWN O14 MO5 O22 89.145 11.068 -GWN O14 MO5 O6 159.582 8.481 -GWN O25 MO5 O15 159.582 8.481 -GWN O25 MO5 O22 89.145 11.068 -GWN O25 MO5 O6 89.145 11.068 -GWN O15 MO5 O22 89.145 11.068 -GWN O15 MO5 O6 89.145 11.068 -GWN O22 MO5 O6 89.145 11.068 -GWN O19 MO6 O16 89.154 11.019 -GWN O19 MO6 O34 89.154 11.019 -GWN O19 MO6 O11 89.154 11.019 -GWN O19 MO6 O18 89.154 11.019 -GWN O19 MO6 O26 159.768 8.666 -GWN O16 MO6 O34 89.154 11.019 -GWN O16 MO6 O11 89.154 11.019 -GWN O16 MO6 O18 159.768 8.666 -GWN O16 MO6 O26 89.154 11.019 -GWN O34 MO6 O11 159.768 8.666 -GWN O34 MO6 O18 89.154 11.019 -GWN O34 MO6 O26 89.154 11.019 -GWN O11 MO6 O18 89.154 11.019 -GWN O11 MO6 O26 89.154 11.019 -GWN O18 MO6 O26 89.154 11.019 -GWN O14 MO7 O19 89.157 10.975 -GWN O14 MO7 O25 89.157 10.975 -GWN O14 MO7 O16 89.157 10.975 -GWN O14 MO7 O11 159.783 8.467 -GWN O14 MO7 O36 89.157 10.975 -GWN O19 MO7 O25 159.783 8.467 -GWN O19 MO7 O16 89.157 10.975 -GWN O19 MO7 O11 89.157 10.975 -GWN O19 MO7 O36 89.157 10.975 -GWN O25 MO7 O16 89.157 10.975 -GWN O25 MO7 O11 89.157 10.975 -GWN O25 MO7 O36 89.157 10.975 -GWN O16 MO7 O11 89.157 10.975 -GWN O16 MO7 O36 159.73 8.336 -GWN O11 MO7 O36 89.157 10.975 -GWN O14 MO8 O29 89.164 10.96 -GWN O14 MO8 O16 89.164 10.96 -GWN O14 MO8 O17 89.164 10.96 -GWN O14 MO8 O22 89.164 10.96 -GWN O14 MO8 O20 159.897 8.641 -GWN O29 MO8 O16 89.164 10.96 -GWN O29 MO8 O17 89.164 10.96 -GWN O29 MO8 O22 159.897 8.641 -GWN O29 MO8 O20 89.164 10.96 -GWN O16 MO8 O17 159.833 8.488 -GWN O16 MO8 O22 89.164 10.96 -GWN O16 MO8 O20 89.164 10.96 -GWN O17 MO8 O22 89.164 10.96 -GWN O17 MO8 O20 89.164 10.96 -GWN O22 MO8 O20 89.164 10.96 +GWN MO1 O3 MO3 109.47 5.0 +GWN MO1 O1 H1 109.47 5.0 +GWN MO1 O2 H7 109.47 5.0 +GWN MO1 O24 MO2 109.47 5.0 +GWN MO1 O4 MO3 109.47 5.0 +GWN MO1 O4 MO4 109.47 5.0 +GWN MO1 O5 MO2 109.47 5.0 +GWN MO1 O5 MO4 109.47 5.0 +GWN MO3 O26 MO4 109.47 5.0 +GWN MO3 O26 MO6 109.47 5.0 +GWN MO3 O27 H9 109.47 5.0 +GWN MO3 O33 H11 109.47 5.0 +GWN MO3 O4 MO4 109.47 5.0 +GWN MO3 O9 H15 109.47 5.0 +GWN MO4 O11 MO6 109.47 5.0 +GWN MO4 O11 MO7 109.47 5.0 +GWN MO4 O12 H2 109.47 5.0 +GWN MO4 O26 MO6 109.47 5.0 +GWN MO4 O5 MO2 109.47 5.0 +GWN MO4 O7 MO2 109.47 5.0 +GWN MO6 O11 MO7 109.47 5.0 +GWN MO6 O16 MO7 109.47 5.0 +GWN MO6 O16 MO8 109.47 5.0 +GWN MO6 O18 H6 109.47 5.0 +GWN MO6 O19 MO7 109.47 5.0 +GWN MO6 O34 H12 109.47 5.0 +GWN MO7 O14 MO5 109.47 5.0 +GWN MO7 O14 MO8 109.47 5.0 +GWN MO7 O16 MO8 109.47 5.0 +GWN MO7 O25 MO2 109.47 5.0 +GWN MO7 O25 MO5 109.47 5.0 +GWN MO7 O36 H13 109.47 5.0 +GWN MO5 O13 H3 109.47 5.0 +GWN MO5 O14 MO8 109.47 5.0 +GWN MO5 O15 H4 109.47 5.0 +GWN MO5 O22 MO8 109.47 5.0 +GWN MO5 O25 MO2 109.47 5.0 +GWN MO5 O6 MO2 109.47 5.0 +GWN MO8 O17 H5 109.47 5.0 +GWN MO8 O20 H8 109.47 5.0 +GWN MO8 O29 H10 109.47 5.0 +GWN MO2 O8 H14 109.47 5.0 +GWN O1 MO1 O2 89.15 11.03 +GWN O1 MO1 O24 89.15 11.03 +GWN O1 MO1 O4 89.15 11.03 +GWN O1 MO1 O5 159.65 8.43 +GWN O1 MO1 O3 89.15 11.03 +GWN O2 MO1 O24 89.15 11.03 +GWN O2 MO1 O4 159.65 8.43 +GWN O2 MO1 O5 89.15 11.03 +GWN O2 MO1 O3 89.15 11.03 +GWN O24 MO1 O4 89.15 11.03 +GWN O24 MO1 O5 89.15 11.03 +GWN O24 MO1 O3 159.65 8.43 +GWN O4 MO1 O5 89.15 11.03 +GWN O4 MO1 O3 89.15 11.03 +GWN O5 MO1 O3 89.15 11.03 +GWN O25 MO2 O6 89.16 11.0 +GWN O25 MO2 O8 89.16 11.0 +GWN O25 MO2 O7 89.16 11.0 +GWN O25 MO2 O24 159.73 8.44 +GWN O25 MO2 O5 89.16 11.0 +GWN O6 MO2 O8 89.16 11.0 +GWN O6 MO2 O7 159.79 8.59 +GWN O6 MO2 O24 89.16 11.0 +GWN O6 MO2 O5 89.16 11.0 +GWN O8 MO2 O7 89.16 11.0 +GWN O8 MO2 O24 89.16 11.0 +GWN O8 MO2 O5 159.79 8.59 +GWN O7 MO2 O24 89.16 11.0 +GWN O7 MO2 O5 89.16 11.0 +GWN O24 MO2 O5 89.16 11.0 +GWN O4 MO3 O3 89.15 11.04 +GWN O4 MO3 O26 89.15 11.04 +GWN O4 MO3 O33 89.15 11.04 +GWN O4 MO3 O9 159.67 8.53 +GWN O4 MO3 O27 89.15 11.04 +GWN O3 MO3 O26 89.15 11.04 +GWN O3 MO3 O33 159.62 8.39 +GWN O3 MO3 O9 89.15 11.04 +GWN O3 MO3 O27 89.15 11.04 +GWN O26 MO3 O33 89.15 11.04 +GWN O26 MO3 O9 89.15 11.04 +GWN O26 MO3 O27 159.62 8.39 +GWN O33 MO3 O9 89.15 11.04 +GWN O33 MO3 O27 89.15 11.04 +GWN O9 MO3 O27 89.15 11.04 +GWN O11 MO4 O12 89.16 10.96 +GWN O11 MO4 O7 89.16 10.96 +GWN O11 MO4 O4 159.92 8.71 +GWN O11 MO4 O5 89.16 10.96 +GWN O11 MO4 O26 89.16 10.96 +GWN O12 MO4 O7 89.16 10.96 +GWN O12 MO4 O4 89.16 10.96 +GWN O12 MO4 O5 159.92 8.71 +GWN O12 MO4 O26 89.16 10.96 +GWN O7 MO4 O4 89.16 10.96 +GWN O7 MO4 O5 89.16 10.96 +GWN O7 MO4 O26 159.92 8.71 +GWN O4 MO4 O5 89.16 10.96 +GWN O4 MO4 O26 89.16 10.96 +GWN O5 MO4 O26 89.16 10.96 +GWN O13 MO5 O14 89.16 11.0 +GWN O13 MO5 O25 89.16 11.0 +GWN O13 MO5 O15 89.16 11.0 +GWN O13 MO5 O22 159.74 8.51 +GWN O13 MO5 O6 89.16 11.0 +GWN O14 MO5 O25 89.16 11.0 +GWN O14 MO5 O15 89.16 11.0 +GWN O14 MO5 O22 89.16 11.0 +GWN O14 MO5 O6 159.81 8.66 +GWN O25 MO5 O15 159.81 8.66 +GWN O25 MO5 O22 89.16 11.0 +GWN O25 MO5 O6 89.16 11.0 +GWN O15 MO5 O22 89.16 11.0 +GWN O15 MO5 O6 89.16 11.0 +GWN O22 MO5 O6 89.16 11.0 +GWN O19 MO6 O16 89.16 11.01 +GWN O19 MO6 O34 89.16 11.01 +GWN O19 MO6 O11 89.16 11.01 +GWN O19 MO6 O18 89.16 11.01 +GWN O19 MO6 O26 159.73 8.51 +GWN O16 MO6 O34 89.16 11.01 +GWN O16 MO6 O11 89.16 11.01 +GWN O16 MO6 O18 159.79 8.66 +GWN O16 MO6 O26 89.16 11.01 +GWN O34 MO6 O11 159.79 8.66 +GWN O34 MO6 O18 89.16 11.01 +GWN O34 MO6 O26 89.16 11.01 +GWN O11 MO6 O18 89.16 11.01 +GWN O11 MO6 O26 89.16 11.01 +GWN O18 MO6 O26 89.16 11.01 +GWN O14 MO7 O19 89.15 11.02 +GWN O14 MO7 O25 89.15 11.02 +GWN O14 MO7 O16 89.15 11.02 +GWN O14 MO7 O11 159.74 8.6 +GWN O14 MO7 O36 89.15 11.02 +GWN O19 MO7 O25 159.74 8.6 +GWN O19 MO7 O16 89.15 11.02 +GWN O19 MO7 O11 89.15 11.02 +GWN O19 MO7 O36 89.15 11.02 +GWN O25 MO7 O16 89.15 11.02 +GWN O25 MO7 O11 89.15 11.02 +GWN O25 MO7 O36 89.15 11.02 +GWN O16 MO7 O11 89.15 11.02 +GWN O16 MO7 O36 159.74 8.6 +GWN O11 MO7 O36 89.15 11.02 +GWN O14 MO8 O29 89.14 11.05 +GWN O14 MO8 O16 89.14 11.05 +GWN O14 MO8 O17 89.14 11.05 +GWN O14 MO8 O22 89.14 11.05 +GWN O14 MO8 O20 159.69 8.64 +GWN O29 MO8 O16 89.14 11.05 +GWN O29 MO8 O17 89.14 11.05 +GWN O29 MO8 O22 159.69 8.64 +GWN O29 MO8 O20 89.14 11.05 +GWN O16 MO8 O17 159.69 8.64 +GWN O16 MO8 O22 89.14 11.05 +GWN O16 MO8 O20 89.14 11.05 +GWN O17 MO8 O22 89.14 11.05 +GWN O17 MO8 O20 89.14 11.05 +GWN O22 MO8 O20 89.14 11.05 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GWN acedrg 290 "dictionary generator" -GWN acedrg_database 12 "data source" -GWN rdkit 2019.09.1 "Chemoinformatics tool" -GWN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GWN servalcat 0.4.62 'optimization tool' +GWN acedrg 311 'dictionary generator' +GWN 'acedrg_database' 12 'data source' +GWN rdkit 2019.09.1 'Chemoinformatics tool' +GWN servalcat 0.4.93 'optimization tool' +GWN metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GWQ.cif b/g/GWQ.cif index 75e50d61be..2eb9faf74e 100644 --- a/g/GWQ.cif +++ b/g/GWQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GWQ GWQ "Ruthenium (bis-(phenanthroline)) (11-cyano-dipyridophenazine)" NON-POLYMER 77 52 . data_comp_GWQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,84 +20,84 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GWQ RU1 RU1 RU RU 0.00 25.543 -15.724 10.950 -GWQ C51 C51 C CR16 0 26.979 -11.982 8.342 -GWQ C52 C52 C CR16 0 27.351 -11.953 9.645 -GWQ C10 C10 C CR66 0 21.138 -16.288 13.688 -GWQ C13 C13 C CR66 0 21.890 -15.318 12.892 -GWQ C14 C14 C CR16 0 21.443 -14.002 12.727 -GWQ C15 C15 C CR16 0 22.182 -13.132 11.973 -GWQ C02 C02 C CSP 0 16.197 -17.001 17.009 -GWQ C03 C03 C CR6 0 17.431 -17.380 16.367 -GWQ C04 C04 C CR16 0 17.916 -18.694 16.507 -GWQ C05 C05 C CR16 0 19.080 -19.076 15.910 -GWQ C06 C06 C CR16 0 18.132 -16.457 15.619 -GWQ C07 C07 C CR66 0 19.331 -16.815 14.992 -GWQ C08 C08 C CR66 0 19.823 -18.146 15.134 -GWQ C11 C11 C CR66 0 21.629 -17.620 13.831 -GWQ C16 C16 C CR16 0 23.369 -13.591 11.388 -GWQ C18 C18 C CR66 0 23.107 -15.694 12.260 -GWQ C19 C19 C CR66 0 23.612 -17.064 12.408 -GWQ C20 C20 C CR66 0 22.881 -18.007 13.181 -GWQ C23 C23 C CR16 0 25.223 -18.623 11.928 -GWQ C24 C24 C CR16 0 24.571 -19.616 12.669 -GWQ C25 C25 C CR16 0 23.396 -19.304 13.297 -GWQ C27 C27 C CR16 0 27.671 -17.357 9.404 -GWQ C28 C28 C CR16 0 28.964 -17.877 9.267 -GWQ C29 C29 C CR16 0 29.854 -17.674 10.269 -GWQ C30 C30 C CR66 0 28.148 -16.467 11.470 -GWQ C31 C31 C CR66 0 29.472 -16.957 11.412 -GWQ C32 C32 C CR16 0 30.367 -16.714 12.498 -GWQ C33 C33 C CR16 0 29.977 -16.026 13.578 -GWQ C34 C34 C CR66 0 28.650 -15.509 13.688 -GWQ C35 C35 C CR16 0 28.214 -14.786 14.808 -GWQ C36 C36 C CR16 0 26.944 -14.317 14.860 -GWQ C37 C37 C CR16 0 26.090 -14.572 13.779 -GWQ C38 C38 C CR66 0 27.725 -15.722 12.641 -GWQ C41 C41 C CR16 0 23.990 -17.182 8.702 -GWQ C42 C42 C CR16 0 23.563 -17.293 7.373 -GWQ C43 C43 C CR16 0 23.905 -16.316 6.498 -GWQ C44 C44 C CR66 0 24.671 -15.224 6.931 -GWQ C45 C45 C CR66 0 25.061 -15.190 8.289 -GWQ C46 C46 C CR16 0 25.061 -14.166 6.054 -GWQ C47 C47 C CR16 0 25.793 -13.135 6.492 -GWQ C48 C48 C CR66 0 26.213 -13.051 7.855 -GWQ C49 C49 C CR66 0 25.854 -14.072 8.764 -GWQ C53 C53 C CR16 0 26.953 -13.005 10.479 -GWQ N01 N01 N NSP 0 15.234 -16.688 17.539 -GWQ N09 N09 N NRD6 0 20.004 -15.895 14.262 -GWQ N12 N12 N NRD6 0 20.977 -18.533 14.545 -GWQ N17 N17 N NRD6 0 23.833 -14.826 11.516 -GWQ N22 N22 N NRD6 0 24.776 -17.383 11.791 -GWQ N26 N26 N NRD6 0 27.257 -16.672 10.461 -GWQ N39 N39 N NRD6 0 26.448 -15.250 12.698 -GWQ N40 N40 N NRD6 0 24.714 -16.174 9.164 -GWQ N50 N50 N NRD6 0 26.230 -14.038 10.073 -GWQ H1 H1 H H 0 27.234 -11.287 7.761 -GWQ H2 H2 H H 0 27.865 -11.241 9.983 -GWQ H3 H3 H H 0 20.642 -13.710 13.128 -GWQ H4 H4 H H 0 21.902 -12.243 11.848 -GWQ H5 H5 H H 0 17.435 -19.320 17.019 -GWQ H6 H6 H H 0 19.396 -19.959 16.011 -GWQ H7 H7 H H 0 17.806 -15.581 15.527 -GWQ H8 H8 H H 0 23.869 -12.985 10.871 -GWQ H9 H9 H H 0 26.030 -18.849 11.501 -GWQ H10 H10 H H 0 24.937 -20.481 12.733 -GWQ H11 H11 H H 0 22.944 -19.960 13.799 -GWQ H12 H12 H H 0 27.058 -17.501 8.705 -GWQ H13 H13 H H 0 29.208 -18.356 8.495 -GWQ H14 H14 H H 0 30.729 -18.014 10.200 -GWQ H15 H15 H H 0 31.248 -17.044 12.450 -GWQ H16 H16 H H 0 30.586 -15.879 14.281 -GWQ H17 H17 H H 0 28.807 -14.627 15.521 -GWQ H18 H18 H H 0 26.640 -13.831 15.605 -GWQ H19 H19 H H 0 25.209 -14.245 13.822 -GWQ H20 H20 H H 0 23.749 -17.864 9.304 -GWQ H21 H21 H H 0 23.049 -18.031 7.095 -GWQ H22 H22 H H 0 23.630 -16.368 5.600 -GWQ H23 H23 H H 0 24.796 -14.198 5.150 -GWQ H24 H24 H H 0 26.037 -12.450 5.894 -GWQ H25 H25 H H 0 27.215 -12.978 11.383 +GWQ RU1 RU1 RU RU 0.00 25.547 -15.720 10.913 +GWQ C51 C51 C CR16 0 26.967 -11.946 8.300 +GWQ C52 C52 C CR16 0 27.337 -11.937 9.606 +GWQ C10 C10 C CR66 0 21.151 -16.303 13.713 +GWQ C13 C13 C CR66 0 21.879 -15.339 12.888 +GWQ C14 C14 C CR16 0 21.422 -14.029 12.700 +GWQ C15 C15 C CR16 0 22.148 -13.172 11.916 +GWQ C02 C02 C CSP 0 16.276 -17.013 17.133 +GWQ C03 C03 C CR6 0 17.504 -17.389 16.476 +GWQ C04 C04 C CR16 0 18.007 -18.694 16.632 +GWQ C05 C05 C CR16 0 19.165 -19.074 16.021 +GWQ C06 C06 C CR16 0 18.180 -16.472 15.699 +GWQ C07 C07 C CR66 0 19.373 -16.827 15.058 +GWQ C08 C08 C CR66 0 19.883 -18.150 15.215 +GWQ C11 C11 C CR66 0 21.660 -17.627 13.873 +GWQ C16 C16 C CR16 0 23.329 -13.637 11.323 +GWQ C18 C18 C CR66 0 23.084 -15.717 12.248 +GWQ C19 C19 C CR66 0 23.605 -17.072 12.411 +GWQ C20 C20 C CR66 0 22.906 -18.010 13.209 +GWQ C23 C23 C CR16 0 25.237 -18.601 11.919 +GWQ C24 C24 C CR16 0 24.617 -19.595 12.688 +GWQ C25 C25 C CR16 0 23.447 -19.295 13.333 +GWQ C27 C27 C CR16 0 27.725 -17.324 9.419 +GWQ C28 C28 C CR16 0 28.998 -17.903 9.322 +GWQ C29 C29 C CR16 0 29.858 -17.768 10.364 +GWQ C30 C30 C CR66 0 28.165 -16.510 11.521 +GWQ C31 C31 C CR66 0 29.465 -17.060 11.509 +GWQ C32 C32 C CR16 0 30.317 -16.879 12.644 +GWQ C33 C33 C CR16 0 29.905 -16.195 13.722 +GWQ C34 C34 C CR66 0 28.597 -15.619 13.779 +GWQ C35 C35 C CR16 0 28.128 -14.897 14.887 +GWQ C36 C36 C CR16 0 26.874 -14.377 14.876 +GWQ C37 C37 C CR16 0 26.072 -14.577 13.745 +GWQ C38 C38 C CR66 0 27.721 -15.772 12.684 +GWQ C41 C41 C CR16 0 24.026 -17.161 8.635 +GWQ C42 C42 C CR16 0 23.589 -17.273 7.307 +GWQ C43 C43 C CR16 0 23.914 -16.291 6.428 +GWQ C44 C44 C CR66 0 24.674 -15.191 6.855 +GWQ C45 C45 C CR66 0 25.070 -15.160 8.209 +GWQ C46 C46 C CR16 0 25.052 -14.121 5.984 +GWQ C47 C47 C CR16 0 25.780 -13.085 6.431 +GWQ C48 C48 C CR66 0 26.205 -13.011 7.794 +GWQ C49 C49 C CR66 0 25.855 -14.043 8.690 +GWQ C53 C53 C CR16 0 26.945 -13.005 10.425 +GWQ N01 N01 N NSP 0 15.304 -16.715 17.654 +GWQ N09 N09 N NRD6 0 20.022 -15.912 14.299 +GWQ N12 N12 N NRD6 0 21.031 -18.535 14.614 +GWQ N17 N17 N NRD6 1 23.799 -14.866 11.477 +GWQ N22 N22 N NRD6 1 24.762 -17.372 11.778 +GWQ N26 N26 N NRD6 1 27.306 -16.645 10.476 +GWQ N39 N39 N NRD6 1 26.466 -15.252 12.675 +GWQ N40 N40 N NRD6 1 24.744 -16.144 9.088 +GWQ N50 N50 N NRD6 1 26.227 -14.033 9.996 +GWQ H1 H1 H H 0 27.219 -11.239 7.732 +GWQ H2 H2 H H 0 27.847 -11.229 9.957 +GWQ H3 H3 H H 0 20.625 -13.733 13.106 +GWQ H4 H4 H H 0 21.860 -12.287 11.775 +GWQ H5 H5 H H 0 17.542 -19.316 17.163 +GWQ H6 H6 H H 0 19.493 -19.951 16.133 +GWQ H7 H7 H H 0 17.842 -15.602 15.597 +GWQ H8 H8 H H 0 23.821 -13.041 10.787 +GWQ H9 H9 H H 0 26.041 -18.817 11.480 +GWQ H10 H10 H H 0 24.999 -20.452 12.756 +GWQ H11 H11 H H 0 23.016 -19.952 13.853 +GWQ H12 H12 H H 0 27.135 -17.421 8.692 +GWQ H13 H13 H H 0 29.250 -18.376 8.548 +GWQ H14 H14 H H 0 30.717 -18.149 10.320 +GWQ H15 H15 H H 0 31.184 -17.248 12.630 +GWQ H16 H16 H H 0 30.485 -16.089 14.456 +GWQ H17 H17 H H 0 28.684 -14.775 15.636 +GWQ H18 H18 H H 0 26.549 -13.890 15.613 +GWQ H19 H19 H H 0 25.203 -14.214 13.744 +GWQ H20 H20 H H 0 23.797 -17.845 9.239 +GWQ H21 H21 H H 0 23.080 -18.015 7.033 +GWQ H22 H22 H H 0 23.632 -16.346 5.532 +GWQ H23 H23 H H 0 24.785 -14.147 5.082 +GWQ H24 H24 H H 0 26.017 -12.393 5.837 +GWQ H25 H25 H H 0 27.205 -12.993 11.329 loop_ _chem_comp_acedrg.comp_id @@ -192,12 +191,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GWQ N40 RU1 SING n 2.07 0.06 2.07 0.06 -GWQ N50 RU1 SING n 2.07 0.06 2.07 0.06 -GWQ N26 RU1 SING n 2.07 0.06 2.07 0.06 -GWQ RU1 N17 SING n 2.07 0.06 2.07 0.06 -GWQ RU1 N22 SING n 2.07 0.06 2.07 0.06 -GWQ RU1 N39 SING n 2.07 0.06 2.07 0.06 +GWQ N40 RU1 SINGLE n 2.07 0.06 2.07 0.06 +GWQ N50 RU1 SINGLE n 2.07 0.06 2.07 0.06 +GWQ N26 RU1 SINGLE n 2.07 0.06 2.07 0.06 +GWQ RU1 N17 SINGLE n 2.07 0.06 2.07 0.06 +GWQ RU1 N22 SINGLE n 2.07 0.06 2.07 0.06 +GWQ RU1 N39 SINGLE n 2.07 0.06 2.07 0.06 GWQ C46 C47 DOUBLE y 1.341 0.0158 1.341 0.0158 GWQ C44 C46 SINGLE y 1.430 0.0157 1.430 0.0157 GWQ C47 C48 SINGLE y 1.430 0.0157 1.430 0.0157 @@ -291,156 +290,168 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GWQ C48 C51 C52 119.906 1.50 -GWQ C48 C51 H1 119.879 1.50 -GWQ C52 C51 H1 120.215 1.50 -GWQ C51 C52 C53 118.847 1.50 -GWQ C51 C52 H2 120.684 1.50 -GWQ C53 C52 H2 120.469 1.50 -GWQ C13 C10 C11 119.623 1.50 -GWQ C13 C10 N09 118.567 1.50 -GWQ C11 C10 N09 121.811 1.50 -GWQ C18 C13 C14 118.239 1.50 -GWQ C18 C13 C10 120.424 1.50 -GWQ C14 C13 C10 121.337 1.50 -GWQ C15 C14 C13 119.240 1.50 -GWQ C15 C14 H3 120.391 1.50 -GWQ C13 C14 H3 120.369 1.50 -GWQ C16 C15 C14 118.678 1.50 -GWQ C16 C15 H4 120.472 1.50 -GWQ C14 C15 H4 120.850 1.50 -GWQ C03 C02 N01 178.552 1.50 -GWQ C06 C03 C04 119.761 1.50 -GWQ C06 C03 C02 120.411 2.79 -GWQ C04 C03 C02 119.828 1.50 -GWQ C05 C04 C03 120.685 1.50 -GWQ C05 C04 H5 119.329 1.50 -GWQ C03 C04 H5 119.985 1.50 -GWQ C08 C05 C04 120.469 1.50 -GWQ C08 C05 H6 119.597 1.53 -GWQ C04 C05 H6 119.934 1.50 -GWQ C07 C06 C03 120.323 1.50 -GWQ C07 C06 H7 119.539 1.63 -GWQ C03 C06 H7 120.138 1.50 -GWQ N09 C07 C08 121.394 1.50 -GWQ N09 C07 C06 119.199 1.50 -GWQ C08 C07 C06 119.408 1.50 -GWQ N12 C08 C07 121.394 1.50 -GWQ N12 C08 C05 119.252 1.50 -GWQ C07 C08 C05 119.354 1.50 -GWQ C20 C11 C10 119.623 1.50 -GWQ C20 C11 N12 118.567 1.50 -GWQ C10 C11 N12 121.811 1.50 -GWQ N17 C16 C15 124.071 1.50 -GWQ N17 C16 H8 117.760 1.50 -GWQ C15 C16 H8 118.169 1.50 -GWQ N17 C18 C19 117.460 1.50 -GWQ N17 C18 C13 122.586 1.50 -GWQ C19 C18 C13 119.954 1.50 -GWQ N22 C19 C18 117.460 1.50 -GWQ N22 C19 C20 122.586 1.50 -GWQ C18 C19 C20 119.954 1.50 -GWQ C19 C20 C25 118.239 1.50 -GWQ C19 C20 C11 120.424 1.50 -GWQ C25 C20 C11 121.337 1.50 -GWQ N22 C23 C24 124.071 1.50 -GWQ N22 C23 H9 117.760 1.50 -GWQ C24 C23 H9 118.169 1.50 -GWQ C23 C24 C25 118.678 1.50 -GWQ C23 C24 H10 120.472 1.50 -GWQ C25 C24 H10 120.850 1.50 -GWQ C24 C25 C20 119.240 1.50 -GWQ C24 C25 H11 120.391 1.50 -GWQ C20 C25 H11 120.369 1.50 -GWQ C28 C27 N26 124.025 1.50 -GWQ C28 C27 H12 118.192 1.50 -GWQ N26 C27 H12 117.783 1.50 -GWQ C27 C28 C29 118.847 1.50 -GWQ C27 C28 H13 120.469 1.50 -GWQ C29 C28 H13 120.684 1.50 -GWQ C28 C29 C31 119.906 1.50 -GWQ C28 C29 H14 120.215 1.50 -GWQ C31 C29 H14 119.879 1.50 -GWQ N26 C30 C31 122.294 1.50 -GWQ N26 C30 C38 118.538 1.50 -GWQ C31 C30 C38 119.168 1.50 -GWQ C29 C31 C30 117.382 1.50 -GWQ C29 C31 C32 122.953 1.50 -GWQ C30 C31 C32 119.665 1.50 -GWQ C31 C32 C33 121.167 1.50 -GWQ C31 C32 H15 119.198 1.50 -GWQ C33 C32 H15 119.635 1.50 -GWQ C32 C33 C34 121.167 1.50 -GWQ C32 C33 H16 119.635 1.50 -GWQ C34 C33 H16 119.198 1.50 -GWQ C38 C34 C33 119.660 1.50 -GWQ C38 C34 C35 117.387 1.50 -GWQ C33 C34 C35 122.953 1.50 -GWQ C34 C35 C36 119.906 1.50 -GWQ C34 C35 H17 119.879 1.50 -GWQ C36 C35 H17 120.215 1.50 -GWQ C37 C36 C35 118.847 1.50 -GWQ C37 C36 H18 120.469 1.50 -GWQ C35 C36 H18 120.684 1.50 -GWQ N39 C37 C36 124.025 1.50 -GWQ N39 C37 H19 117.783 1.50 -GWQ C36 C37 H19 118.192 1.50 -GWQ C30 C38 N39 118.538 1.50 -GWQ C30 C38 C34 119.168 1.50 -GWQ N39 C38 C34 122.294 1.50 -GWQ C42 C41 N40 124.025 1.50 -GWQ C42 C41 H20 118.192 1.50 -GWQ N40 C41 H20 117.783 1.50 -GWQ C43 C42 C41 118.847 1.50 -GWQ C43 C42 H21 120.684 1.50 -GWQ C41 C42 H21 120.469 1.50 -GWQ C44 C43 C42 119.906 1.50 -GWQ C44 C43 H22 119.879 1.50 -GWQ C42 C43 H22 120.215 1.50 -GWQ C46 C44 C43 122.948 1.50 -GWQ C46 C44 C45 119.665 1.50 -GWQ C43 C44 C45 117.387 1.50 -GWQ C44 C45 C49 119.168 1.50 -GWQ C44 C45 N40 122.294 1.50 -GWQ C49 C45 N40 118.538 1.50 -GWQ C47 C46 C44 121.167 1.50 -GWQ C47 C46 H23 119.635 1.50 -GWQ C44 C46 H23 119.198 1.50 -GWQ C46 C47 C48 121.167 1.50 -GWQ C46 C47 H24 119.635 1.50 -GWQ C48 C47 H24 119.198 1.50 -GWQ C47 C48 C51 122.948 1.50 -GWQ C47 C48 C49 119.665 1.50 -GWQ C51 C48 C49 117.387 1.50 -GWQ C48 C49 C45 119.168 1.50 -GWQ C48 C49 N50 122.294 1.50 -GWQ C45 C49 N50 118.538 1.50 -GWQ C52 C53 N50 124.025 1.50 -GWQ C52 C53 H25 118.192 1.50 -GWQ N50 C53 H25 117.783 1.50 -GWQ C10 N09 C07 116.796 1.50 -GWQ C11 N12 C08 116.796 1.50 -GWQ C16 N17 C18 117.185 1.50 -GWQ C23 N22 C19 117.185 1.50 -GWQ C27 N26 C30 117.541 1.50 -GWQ C38 N39 C37 117.541 1.50 -GWQ C45 N40 C41 117.541 1.50 -GWQ C49 N50 C53 117.541 1.50 -GWQ N22 RU1 N17 90.003 2.689 -GWQ N22 RU1 N26 90.003 2.689 -GWQ N22 RU1 N39 90.003 2.689 -GWQ N22 RU1 N40 90.003 2.689 -GWQ N22 RU1 N50 180.0 3.121 -GWQ N17 RU1 N26 180.0 3.121 -GWQ N17 RU1 N39 90.003 2.689 -GWQ N17 RU1 N40 90.003 2.689 -GWQ N17 RU1 N50 90.003 2.689 -GWQ N26 RU1 N39 90.003 2.689 -GWQ N26 RU1 N40 90.003 2.689 -GWQ N26 RU1 N50 90.003 2.689 -GWQ N39 RU1 N40 180.0 3.121 -GWQ N39 RU1 N50 90.003 2.689 -GWQ N40 RU1 N50 90.003 2.689 +GWQ RU1 N40 C45 121.2295 5.0 +GWQ RU1 N40 C41 121.2295 5.0 +GWQ RU1 N50 C49 121.2295 5.0 +GWQ RU1 N50 C53 121.2295 5.0 +GWQ RU1 N26 C27 121.2295 5.0 +GWQ RU1 N26 C30 121.2295 5.0 +GWQ RU1 N17 C16 121.4075 5.0 +GWQ RU1 N17 C18 121.4075 5.0 +GWQ RU1 N22 C23 121.4075 5.0 +GWQ RU1 N22 C19 121.4075 5.0 +GWQ RU1 N39 C38 121.2295 5.0 +GWQ RU1 N39 C37 121.2295 5.0 +GWQ C48 C51 C52 119.906 1.50 +GWQ C48 C51 H1 119.879 1.50 +GWQ C52 C51 H1 120.215 1.50 +GWQ C51 C52 C53 118.847 1.50 +GWQ C51 C52 H2 120.684 1.50 +GWQ C53 C52 H2 120.469 1.50 +GWQ C13 C10 C11 119.623 1.50 +GWQ C13 C10 N09 118.567 1.50 +GWQ C11 C10 N09 121.811 1.50 +GWQ C18 C13 C14 118.239 1.50 +GWQ C18 C13 C10 120.424 1.50 +GWQ C14 C13 C10 121.337 1.50 +GWQ C15 C14 C13 119.240 1.50 +GWQ C15 C14 H3 120.391 1.50 +GWQ C13 C14 H3 120.369 1.50 +GWQ C16 C15 C14 118.678 1.50 +GWQ C16 C15 H4 120.472 1.50 +GWQ C14 C15 H4 120.850 1.50 +GWQ C03 C02 N01 180.000 3.00 +GWQ C06 C03 C04 119.761 1.50 +GWQ C06 C03 C02 120.411 2.79 +GWQ C04 C03 C02 119.828 1.50 +GWQ C05 C04 C03 120.685 1.50 +GWQ C05 C04 H5 119.329 1.50 +GWQ C03 C04 H5 119.985 1.50 +GWQ C08 C05 C04 120.469 1.50 +GWQ C08 C05 H6 119.597 1.53 +GWQ C04 C05 H6 119.934 1.50 +GWQ C07 C06 C03 120.323 1.50 +GWQ C07 C06 H7 119.539 1.63 +GWQ C03 C06 H7 120.138 1.50 +GWQ N09 C07 C08 121.394 1.50 +GWQ N09 C07 C06 119.199 1.50 +GWQ C08 C07 C06 119.408 1.50 +GWQ N12 C08 C07 121.394 1.50 +GWQ N12 C08 C05 119.252 1.50 +GWQ C07 C08 C05 119.354 1.50 +GWQ C20 C11 C10 119.623 1.50 +GWQ C20 C11 N12 118.567 1.50 +GWQ C10 C11 N12 121.811 1.50 +GWQ N17 C16 C15 124.071 1.50 +GWQ N17 C16 H8 117.760 1.50 +GWQ C15 C16 H8 118.169 1.50 +GWQ N17 C18 C19 117.460 1.50 +GWQ N17 C18 C13 122.586 1.50 +GWQ C19 C18 C13 119.954 1.50 +GWQ N22 C19 C18 117.460 1.50 +GWQ N22 C19 C20 122.586 1.50 +GWQ C18 C19 C20 119.954 1.50 +GWQ C19 C20 C25 118.239 1.50 +GWQ C19 C20 C11 120.424 1.50 +GWQ C25 C20 C11 121.337 1.50 +GWQ N22 C23 C24 124.071 1.50 +GWQ N22 C23 H9 117.760 1.50 +GWQ C24 C23 H9 118.169 1.50 +GWQ C23 C24 C25 118.678 1.50 +GWQ C23 C24 H10 120.472 1.50 +GWQ C25 C24 H10 120.850 1.50 +GWQ C24 C25 C20 119.240 1.50 +GWQ C24 C25 H11 120.391 1.50 +GWQ C20 C25 H11 120.369 1.50 +GWQ C28 C27 N26 124.025 1.50 +GWQ C28 C27 H12 118.192 1.50 +GWQ N26 C27 H12 117.783 1.50 +GWQ C27 C28 C29 118.847 1.50 +GWQ C27 C28 H13 120.469 1.50 +GWQ C29 C28 H13 120.684 1.50 +GWQ C28 C29 C31 119.906 1.50 +GWQ C28 C29 H14 120.215 1.50 +GWQ C31 C29 H14 119.879 1.50 +GWQ N26 C30 C31 122.294 1.50 +GWQ N26 C30 C38 118.538 1.50 +GWQ C31 C30 C38 119.168 1.50 +GWQ C29 C31 C30 117.382 1.50 +GWQ C29 C31 C32 122.953 1.50 +GWQ C30 C31 C32 119.665 1.50 +GWQ C31 C32 C33 121.167 1.50 +GWQ C31 C32 H15 119.198 1.50 +GWQ C33 C32 H15 119.635 1.50 +GWQ C32 C33 C34 121.167 1.50 +GWQ C32 C33 H16 119.635 1.50 +GWQ C34 C33 H16 119.198 1.50 +GWQ C38 C34 C33 119.660 1.50 +GWQ C38 C34 C35 117.387 1.50 +GWQ C33 C34 C35 122.953 1.50 +GWQ C34 C35 C36 119.906 1.50 +GWQ C34 C35 H17 119.879 1.50 +GWQ C36 C35 H17 120.215 1.50 +GWQ C37 C36 C35 118.847 1.50 +GWQ C37 C36 H18 120.469 1.50 +GWQ C35 C36 H18 120.684 1.50 +GWQ N39 C37 C36 124.025 1.50 +GWQ N39 C37 H19 117.783 1.50 +GWQ C36 C37 H19 118.192 1.50 +GWQ C30 C38 N39 118.538 1.50 +GWQ C30 C38 C34 119.168 1.50 +GWQ N39 C38 C34 122.294 1.50 +GWQ C42 C41 N40 124.025 1.50 +GWQ C42 C41 H20 118.192 1.50 +GWQ N40 C41 H20 117.783 1.50 +GWQ C43 C42 C41 118.847 1.50 +GWQ C43 C42 H21 120.684 1.50 +GWQ C41 C42 H21 120.469 1.50 +GWQ C44 C43 C42 119.906 1.50 +GWQ C44 C43 H22 119.879 1.50 +GWQ C42 C43 H22 120.215 1.50 +GWQ C46 C44 C43 122.948 1.50 +GWQ C46 C44 C45 119.665 1.50 +GWQ C43 C44 C45 117.387 1.50 +GWQ C44 C45 C49 119.168 1.50 +GWQ C44 C45 N40 122.294 1.50 +GWQ C49 C45 N40 118.538 1.50 +GWQ C47 C46 C44 121.167 1.50 +GWQ C47 C46 H23 119.635 1.50 +GWQ C44 C46 H23 119.198 1.50 +GWQ C46 C47 C48 121.167 1.50 +GWQ C46 C47 H24 119.635 1.50 +GWQ C48 C47 H24 119.198 1.50 +GWQ C47 C48 C51 122.948 1.50 +GWQ C47 C48 C49 119.665 1.50 +GWQ C51 C48 C49 117.387 1.50 +GWQ C48 C49 C45 119.168 1.50 +GWQ C48 C49 N50 122.294 1.50 +GWQ C45 C49 N50 118.538 1.50 +GWQ C52 C53 N50 124.025 1.50 +GWQ C52 C53 H25 118.192 1.50 +GWQ N50 C53 H25 117.783 1.50 +GWQ C10 N09 C07 116.796 1.50 +GWQ C11 N12 C08 116.796 1.50 +GWQ C16 N17 C18 117.185 1.50 +GWQ C23 N22 C19 117.185 1.50 +GWQ C27 N26 C30 117.541 1.50 +GWQ C38 N39 C37 117.541 1.50 +GWQ C45 N40 C41 117.541 1.50 +GWQ C49 N50 C53 117.541 1.50 +GWQ N22 RU1 N17 90.0 2.69 +GWQ N22 RU1 N26 90.0 2.69 +GWQ N22 RU1 N39 90.0 2.69 +GWQ N22 RU1 N40 90.0 2.69 +GWQ N22 RU1 N50 180.0 3.12 +GWQ N17 RU1 N26 180.0 3.12 +GWQ N17 RU1 N39 90.0 2.69 +GWQ N17 RU1 N40 90.0 2.69 +GWQ N17 RU1 N50 90.0 2.69 +GWQ N26 RU1 N39 90.0 2.69 +GWQ N26 RU1 N40 90.0 2.69 +GWQ N26 RU1 N50 90.0 2.69 +GWQ N39 RU1 N40 180.0 3.12 +GWQ N39 RU1 N50 90.0 2.69 +GWQ N40 RU1 N50 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -452,113 +463,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -GWQ const_175 C48 C51 C52 C53 0.000 0.0 1 -GWQ const_178 H1 C51 C52 H2 0.000 0.0 1 -GWQ const_163 C49 C48 C51 C52 0.000 0.0 1 -GWQ const_166 C47 C48 C51 H1 0.000 0.0 1 -GWQ const_sp2_sp2_5 C03 C06 C07 C08 0.000 0.0 1 -GWQ const_sp2_sp2_8 H7 C06 C07 N09 0.000 0.0 1 -GWQ const_sp2_sp2_9 N09 C07 C08 N12 0.000 0.0 1 -GWQ const_12 C06 C07 C08 C05 0.000 0.0 1 -GWQ const_29 C08 C07 N09 C10 0.000 0.0 1 -GWQ const_27 C07 C08 N12 C11 0.000 0.0 1 -GWQ const_47 C10 C11 C20 C19 0.000 0.0 1 -GWQ const_50 N12 C11 C20 C25 0.000 0.0 1 -GWQ const_25 C10 C11 N12 C08 0.000 0.0 1 -GWQ const_53 C15 C16 N17 C18 0.000 0.0 1 -GWQ const_39 C13 C18 C19 C20 0.000 0.0 1 -GWQ const_42 N17 C18 C19 N22 0.000 0.0 1 -GWQ const_51 C13 C18 N17 C16 0.000 0.0 1 -GWQ const_43 N22 C19 C20 C25 0.000 0.0 1 -GWQ const_46 C18 C19 C20 C11 0.000 0.0 1 -GWQ const_63 C20 C19 N22 C23 0.000 0.0 1 -GWQ const_75 C19 C20 C25 C24 0.000 0.0 1 -GWQ const_78 C11 C20 C25 H11 0.000 0.0 1 -GWQ const_67 N22 C23 C24 C25 0.000 0.0 1 -GWQ const_70 H9 C23 C24 H10 0.000 0.0 1 -GWQ const_65 C24 C23 N22 C19 0.000 0.0 1 -GWQ const_71 C23 C24 C25 C20 0.000 0.0 1 -GWQ const_74 H10 C24 C25 H11 0.000 0.0 1 -GWQ const_171 C51 C52 C53 N50 0.000 0.0 1 -GWQ const_174 H2 C52 C53 H25 0.000 0.0 1 -GWQ const_79 N26 C27 C28 C29 0.000 0.0 1 -GWQ const_82 H12 C27 C28 H13 0.000 0.0 1 -GWQ const_181 C28 C27 N26 C30 0.000 0.0 1 -GWQ const_83 C27 C28 C29 C31 0.000 0.0 1 -GWQ const_86 H13 C28 C29 H14 0.000 0.0 1 -GWQ const_87 C28 C29 C31 C30 0.000 0.0 1 -GWQ const_90 H14 C29 C31 C32 0.000 0.0 1 -GWQ const_91 N26 C30 C31 C29 0.000 0.0 1 -GWQ const_94 C38 C30 C31 C32 0.000 0.0 1 -GWQ const_183 C31 C30 C38 C34 0.000 0.0 1 -GWQ const_186 N26 C30 C38 N39 0.000 0.0 1 -GWQ const_95 C31 C30 N26 C27 0.000 0.0 1 -GWQ const_97 C30 C31 C32 C33 0.000 0.0 1 -GWQ const_100 C29 C31 C32 H15 0.000 0.0 1 -GWQ const_101 C31 C32 C33 C34 0.000 0.0 1 -GWQ const_104 H15 C32 C33 H16 0.000 0.0 1 -GWQ const_105 C32 C33 C34 C38 0.000 0.0 1 -GWQ const_108 H16 C33 C34 C35 0.000 0.0 1 -GWQ const_193 C38 C34 C35 C36 0.000 0.0 1 -GWQ const_196 C33 C34 C35 H17 0.000 0.0 1 -GWQ const_109 C33 C34 C38 C30 0.000 0.0 1 -GWQ const_112 C35 C34 C38 N39 0.000 0.0 1 -GWQ const_121 C34 C35 C36 C37 0.000 0.0 1 -GWQ const_124 H17 C35 C36 H18 0.000 0.0 1 -GWQ const_21 C13 C10 C11 C20 0.000 0.0 1 -GWQ const_24 N09 C10 C11 N12 0.000 0.0 1 -GWQ const_31 C11 C10 C13 C18 0.000 0.0 1 -GWQ const_34 N09 C10 C13 C14 0.000 0.0 1 -GWQ const_191 C11 C10 N09 C07 0.000 0.0 1 -GWQ const_117 C35 C36 C37 N39 0.000 0.0 1 -GWQ const_120 H18 C36 C37 H19 0.000 0.0 1 -GWQ const_115 C36 C37 N39 C38 0.000 0.0 1 -GWQ const_113 C34 C38 N39 C37 0.000 0.0 1 -GWQ const_125 N40 C41 C42 C43 0.000 0.0 1 -GWQ const_128 H20 C41 C42 H21 0.000 0.0 1 -GWQ const_179 C42 C41 N40 C45 0.000 0.0 1 -GWQ const_129 C41 C42 C43 C44 0.000 0.0 1 -GWQ const_132 H21 C42 C43 H22 0.000 0.0 1 -GWQ const_133 C42 C43 C44 C45 0.000 0.0 1 -GWQ const_136 H22 C43 C44 C46 0.000 0.0 1 -GWQ const_137 C46 C44 C45 C49 0.000 0.0 1 -GWQ const_140 C43 C44 C45 N40 0.000 0.0 1 -GWQ const_143 C45 C44 C46 C47 0.000 0.0 1 -GWQ const_146 C43 C44 C46 H23 0.000 0.0 1 -GWQ const_159 C44 C45 C49 C48 0.000 0.0 1 -GWQ const_162 N40 C45 C49 N50 0.000 0.0 1 -GWQ const_141 C44 C45 N40 C41 0.000 0.0 1 -GWQ const_147 C44 C46 C47 C48 0.000 0.0 1 -GWQ const_150 H23 C46 C47 H24 0.000 0.0 1 -GWQ const_151 C46 C47 C48 C49 0.000 0.0 1 -GWQ const_154 H24 C47 C48 C51 0.000 0.0 1 -GWQ const_35 C14 C13 C18 N17 0.000 0.0 1 -GWQ const_38 C10 C13 C18 C19 0.000 0.0 1 -GWQ const_187 C18 C13 C14 C15 0.000 0.0 1 -GWQ const_190 C10 C13 C14 H3 0.000 0.0 1 -GWQ const_155 C47 C48 C49 C45 0.000 0.0 1 -GWQ const_158 C51 C48 C49 N50 0.000 0.0 1 -GWQ const_167 C48 C49 N50 C53 0.000 0.0 1 -GWQ const_169 C52 C53 N50 C49 0.000 0.0 1 -GWQ const_59 C13 C14 C15 C16 0.000 0.0 1 -GWQ const_62 H3 C14 C15 H4 0.000 0.0 1 -GWQ const_55 C14 C15 C16 N17 0.000 0.0 1 -GWQ const_58 H4 C15 C16 H8 0.000 0.0 1 -GWQ other_tor_1 N01 C02 C03 C06 90.000 20.0 1 -GWQ const_sp2_sp2_1 C04 C03 C06 C07 0.000 0.0 1 -GWQ const_sp2_sp2_4 C02 C03 C06 H7 0.000 0.0 1 -GWQ const_197 C06 C03 C04 C05 0.000 0.0 1 -GWQ const_200 C02 C03 C04 H5 0.000 0.0 1 -GWQ const_17 C03 C04 C05 C08 0.000 0.0 1 -GWQ const_20 H5 C04 C05 H6 0.000 0.0 1 -GWQ const_13 C04 C05 C08 C07 0.000 0.0 1 -GWQ const_16 H6 C05 C08 N12 0.000 0.0 1 +GWQ const_0 C48 C51 C52 C53 0.000 0.0 1 +GWQ const_1 C47 C48 C51 C52 180.000 0.0 1 +GWQ const_2 C03 C06 C07 N09 180.000 0.0 1 +GWQ const_3 N09 C07 C08 N12 0.000 0.0 1 +GWQ const_4 C08 C07 N09 C10 0.000 0.0 1 +GWQ const_5 C07 C08 N12 C11 0.000 0.0 1 +GWQ const_6 C10 C11 C20 C19 0.000 0.0 1 +GWQ const_7 C20 C11 N12 C08 180.000 0.0 1 +GWQ const_8 C15 C16 N17 C18 0.000 0.0 1 +GWQ const_9 N17 C18 C19 N22 0.000 0.0 1 +GWQ const_10 C19 C18 N17 C16 180.000 0.0 1 +GWQ const_11 N22 C19 C20 C25 0.000 0.0 1 +GWQ const_12 C18 C19 N22 C23 180.000 0.0 1 +GWQ const_13 C19 C20 C25 C24 0.000 0.0 1 +GWQ const_14 N22 C23 C24 C25 0.000 0.0 1 +GWQ const_15 C24 C23 N22 C19 0.000 0.0 1 +GWQ const_16 C23 C24 C25 C20 0.000 0.0 1 +GWQ const_17 C51 C52 C53 N50 0.000 0.0 1 +GWQ const_18 N26 C27 C28 C29 0.000 0.0 1 +GWQ const_19 C28 C27 N26 C30 0.000 0.0 1 +GWQ const_20 C27 C28 C29 C31 0.000 0.0 1 +GWQ const_21 C28 C29 C31 C30 0.000 0.0 1 +GWQ const_22 N26 C30 C31 C29 0.000 0.0 1 +GWQ const_23 N26 C30 C38 N39 0.000 0.0 1 +GWQ const_24 C31 C30 N26 C27 0.000 0.0 1 +GWQ const_25 C29 C31 C32 C33 180.000 0.0 1 +GWQ const_26 C31 C32 C33 C34 0.000 0.0 1 +GWQ const_27 C32 C33 C34 C38 0.000 0.0 1 +GWQ const_28 C38 C34 C35 C36 0.000 0.0 1 +GWQ const_29 C33 C34 C38 C30 0.000 0.0 1 +GWQ const_30 C34 C35 C36 C37 0.000 0.0 1 +GWQ const_31 C13 C10 C11 C20 0.000 0.0 1 +GWQ const_32 C11 C10 C13 C18 0.000 0.0 1 +GWQ const_33 C13 C10 N09 C07 180.000 0.0 1 +GWQ const_34 C35 C36 C37 N39 0.000 0.0 1 +GWQ const_35 C36 C37 N39 C38 0.000 0.0 1 +GWQ const_36 C30 C38 N39 C37 180.000 0.0 1 +GWQ const_37 N40 C41 C42 C43 0.000 0.0 1 +GWQ const_38 C42 C41 N40 C45 0.000 0.0 1 +GWQ const_39 C41 C42 C43 C44 0.000 0.0 1 +GWQ const_40 C42 C43 C44 C46 180.000 0.0 1 +GWQ const_41 C46 C44 C45 C49 0.000 0.0 1 +GWQ const_42 C43 C44 C46 C47 180.000 0.0 1 +GWQ const_43 C44 C45 C49 C48 0.000 0.0 1 +GWQ const_44 C44 C45 N40 C41 0.000 0.0 1 +GWQ const_45 C44 C46 C47 C48 0.000 0.0 1 +GWQ const_46 C46 C47 C48 C51 180.000 0.0 1 +GWQ const_47 C14 C13 C18 N17 0.000 0.0 1 +GWQ const_48 C18 C13 C14 C15 0.000 0.0 1 +GWQ const_49 C47 C48 C49 C45 0.000 0.0 1 +GWQ const_50 C48 C49 N50 C53 0.000 0.0 1 +GWQ const_51 C52 C53 N50 C49 0.000 0.0 1 +GWQ const_52 C13 C14 C15 C16 0.000 0.0 1 +GWQ const_53 C14 C15 C16 N17 0.000 0.0 1 +GWQ const_54 C02 C03 C06 C07 180.000 0.0 1 +GWQ const_55 C02 C03 C04 C05 180.000 0.0 1 +GWQ const_56 C03 C04 C05 C08 0.000 0.0 1 +GWQ const_57 C04 C05 C08 N12 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +GWQ plan-12 RU1 0.060 +GWQ plan-12 N40 0.060 +GWQ plan-12 C45 0.060 +GWQ plan-12 C41 0.060 +GWQ plan-13 RU1 0.060 +GWQ plan-13 N50 0.060 +GWQ plan-13 C49 0.060 +GWQ plan-13 C53 0.060 +GWQ plan-14 RU1 0.060 +GWQ plan-14 N26 0.060 +GWQ plan-14 C27 0.060 +GWQ plan-14 C30 0.060 +GWQ plan-15 RU1 0.060 +GWQ plan-15 N17 0.060 +GWQ plan-15 C16 0.060 +GWQ plan-15 C18 0.060 +GWQ plan-16 RU1 0.060 +GWQ plan-16 N22 0.060 +GWQ plan-16 C23 0.060 +GWQ plan-16 C19 0.060 +GWQ plan-17 RU1 0.060 +GWQ plan-17 N39 0.060 +GWQ plan-17 C38 0.060 +GWQ plan-17 C37 0.060 GWQ plan-1 C45 0.020 GWQ plan-1 C47 0.020 GWQ plan-1 C48 0.020 @@ -761,14 +753,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GWQ acedrg 290 "dictionary generator" -GWQ acedrg_database 12 "data source" -GWQ rdkit 2019.09.1 "Chemoinformatics tool" -GWQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GWQ servalcat 0.4.62 'optimization tool' +GWQ acedrg 311 'dictionary generator' +GWQ 'acedrg_database' 12 'data source' +GWQ rdkit 2019.09.1 'Chemoinformatics tool' +GWQ servalcat 0.4.93 'optimization tool' +GWQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GWW.cif b/g/GWW.cif index 64dae88198..03cc59d71b 100644 --- a/g/GWW.cif +++ b/g/GWW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GWW GWW pentakis(oxidanyl)molybdenum NON-POLYMER 10 5 . data_comp_GWW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,17 +20,17 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GWW MO1 MO1 MO MO 5.00 55.430 32.300 19.693 -GWW O1 O1 O O -1 56.935 32.720 20.362 -GWW O3 O3 O O -1 55.340 31.128 18.464 -GWW O4 O4 O O -1 54.016 33.056 20.257 -GWW O5 O5 O O -1 55.798 33.615 18.460 -GWW O6 O6 O O -1 55.406 30.993 20.988 -GWW H1 H1 H H 0 56.811 33.176 21.087 -GWW H2 H2 H H 0 54.510 30.959 18.287 -GWW H3 H3 H H 0 53.322 32.640 19.947 -GWW H4 H4 H H 0 55.056 33.942 18.156 -GWW H5 H5 H H 0 54.586 30.797 21.186 +GWW MO1 MO1 MO MO 5.00 55.372 32.266 19.784 +GWW O1 O1 O O -1 57.196 32.395 19.686 +GWW O3 O3 O O -1 55.028 31.289 18.486 +GWW O4 O4 O O -1 53.706 32.579 20.473 +GWW O5 O5 O O -1 55.291 33.933 19.033 +GWW O6 O6 O O -1 55.610 31.043 21.124 +GWW H1 H1 H H 0 57.423 32.696 18.907 +GWW H2 H2 H H 0 54.270 30.891 18.617 +GWW H3 H3 H H 0 53.129 32.619 19.829 +GWW H4 H4 H H 0 54.600 33.982 18.512 +GWW H5 H5 H H 0 54.910 30.537 21.181 loop_ _chem_comp_acedrg.comp_id @@ -58,11 +57,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GWW O3 MO1 SING n 1.7 0.02 1.7 0.02 -GWW O5 MO1 SING n 1.84 0.1 1.84 0.1 -GWW MO1 O4 SING n 1.7 0.02 1.7 0.02 -GWW MO1 O1 SING n 1.7 0.02 1.7 0.02 -GWW MO1 O6 SING n 1.84 0.1 1.84 0.1 +GWW O3 MO1 SINGLE n 1.66 0.03 1.66 0.03 +GWW O5 MO1 SINGLE n 1.83 0.04 1.83 0.04 +GWW MO1 O4 SINGLE n 1.83 0.04 1.83 0.04 +GWW MO1 O1 SINGLE n 1.83 0.04 1.83 0.04 +GWW MO1 O6 SINGLE n 1.83 0.04 1.83 0.04 GWW O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 GWW O3 H2 SINGLE n 0.972 0.0180 0.866 0.0200 GWW O4 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -76,35 +75,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -GWW MO1 O3 H2 109.47 5.0 -GWW MO1 O5 H4 109.47 5.0 -GWW MO1 O4 H3 109.47 5.0 -GWW MO1 O1 H1 109.47 5.0 -GWW MO1 O6 H5 109.47 5.0 -GWW O3 MO1 O4 119.393 9.544 -GWW O3 MO1 O5 90.622 9.408 -GWW O3 MO1 O1 119.393 9.544 -GWW O3 MO1 O6 90.622 9.408 -GWW O4 MO1 O5 90.622 9.408 -GWW O4 MO1 O1 119.393 9.544 -GWW O4 MO1 O6 90.622 9.408 -GWW O5 MO1 O1 90.622 9.408 -GWW O5 MO1 O6 159.6 10.119 -GWW O1 MO1 O6 90.622 9.408 +GWW MO1 O3 H2 109.47 5.0 +GWW MO1 O5 H4 109.47 5.0 +GWW MO1 O4 H3 109.47 5.0 +GWW MO1 O1 H1 109.47 5.0 +GWW MO1 O6 H5 109.47 5.0 +GWW O3 MO1 O1 101.55 2.5 +GWW O3 MO1 O4 101.55 2.5 +GWW O3 MO1 O5 101.55 2.5 +GWW O3 MO1 O6 101.55 2.5 +GWW O1 MO1 O4 155.58 3.28 +GWW O1 MO1 O5 87.62 5.08 +GWW O1 MO1 O6 87.62 5.08 +GWW O4 MO1 O5 87.62 5.08 +GWW O4 MO1 O6 87.62 5.08 +GWW O5 MO1 O6 155.58 3.28 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GWW acedrg 290 "dictionary generator" -GWW acedrg_database 12 "data source" -GWW rdkit 2019.09.1 "Chemoinformatics tool" -GWW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GWW servalcat 0.4.62 'optimization tool' +GWW acedrg 311 'dictionary generator' +GWW 'acedrg_database' 12 'data source' +GWW rdkit 2019.09.1 'Chemoinformatics tool' +GWW servalcat 0.4.93 'optimization tool' +GWW metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GX2.cif b/g/GX2.cif new file mode 100644 index 0000000000..b3712748d8 --- /dev/null +++ b/g/GX2.cif @@ -0,0 +1,517 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +GX2 GX2 "Mo14O47 cluster" NON-POLYMER 64 47 . + +data_comp_GX2 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +GX2 MO5 MO5 MO MO 7.00 58.487 33.780 10.562 +GX2 MO8 MO8 MO MO 10.00 56.045 33.242 12.546 +GX2 MO2 MO2 MO MO 10.00 60.177 31.961 12.564 +GX2 MOE MOE MO MO 10.00 59.240 36.190 12.567 +GX2 MO7 MO7 MO MO 10.00 58.096 30.770 12.926 +GX2 MO1 MO1 MO MO 10.00 61.316 34.998 12.904 +GX2 MOD MOD MO MO 10.00 56.056 35.639 12.882 +GX2 MO4 MO4 MO MO 10.00 60.907 31.756 15.576 +GX2 MOA MOA MO MO 10.00 55.469 32.744 15.579 +GX2 MOG MOG MO MO 10.00 59.030 36.935 15.589 +GX2 MOF MOF MO MO 11.00 56.571 35.523 15.897 +GX2 MO3 MO3 MO MO 11.00 60.916 34.588 15.917 +GX2 MO9 MO9 MO MO 11.00 57.928 31.320 15.919 +GX2 MO6 MO6 MO MO 7.00 58.464 33.812 17.725 +GX2 O31 O31 O O -1 63.000 35.192 13.063 +GX2 O32 O32 O O -2 61.552 35.397 14.550 +GX2 O33 O33 O O -2 60.951 36.535 12.230 +GX2 O34 O34 O O -1 61.930 34.673 11.347 +GX2 O35 O35 O O -2 61.413 33.300 13.018 +GX2 O36 O36 O O -2 59.667 34.829 13.304 +GX2 O41 O41 O O -2 59.839 32.668 10.885 +GX2 O42 O42 O O -2 59.592 30.316 12.219 +GX2 O43 O43 O O -2 61.158 31.247 13.959 +GX2 O51 O51 O O -2 60.162 34.296 17.428 +GX2 O52 O52 O O -1 62.316 35.347 16.518 +GX2 O53 O53 O O -2 61.842 33.151 15.892 +GX2 O54 O54 O O -2 60.006 33.188 15.643 +GX2 O61 O61 O O -1 62.131 30.582 15.738 +GX2 O62 O62 O O -1 61.365 31.637 17.213 +GX2 O63 O63 O O -2 59.540 30.756 15.792 +GX2 O71 O71 O O -1 58.486 33.794 8.812 +GX2 O81 O81 O O -1 58.460 33.828 19.475 +GX2 O37 O37 O O -1 57.604 29.143 13.029 +GX2 O38 O38 O O -2 58.107 30.287 14.567 +GX2 O3A O3A O O -1 57.986 30.407 11.265 +GX2 O3B O3B O O -2 56.566 31.514 13.036 +GX2 O3C O3C O O -2 58.790 32.281 13.303 +GX2 O44 O44 O O -2 56.865 33.115 10.888 +GX2 O45 O45 O O -2 54.924 34.569 12.160 +GX2 O46 O46 O O -2 54.926 32.783 13.954 +GX2 O55 O55 O O -2 58.070 32.090 17.442 +GX2 O56 O56 O O -1 58.029 29.792 16.663 +GX2 O57 O57 O O -2 56.219 31.249 15.924 +GX2 O58 O58 O O -2 57.161 32.800 15.625 +GX2 O64 O64 O O -1 53.873 32.149 15.585 +GX2 O65 O65 O O -1 55.213 32.576 17.257 +GX2 O66 O66 O O -2 55.273 34.439 15.644 +GX2 O3D O3D O O -1 55.062 37.016 13.004 +GX2 O3E O3E O O -2 55.601 35.833 14.520 +GX2 O3G O3G O O -1 55.857 35.879 11.206 +GX2 O3H O3H O O -2 57.467 36.583 13.014 +GX2 O3I O3I O O -2 57.027 34.290 13.263 +GX2 O47 O47 O O -2 58.765 35.513 10.902 +GX2 O49 O49 O O -2 59.345 37.400 13.971 +GX2 O59 O59 O O -2 57.180 35.025 17.418 +GX2 O5A O5A O O -1 55.247 36.058 16.823 +GX2 O5B O5B O O -2 57.350 37.044 15.881 +GX2 O5C O5C O O -2 58.238 35.440 15.617 +GX2 O67 O67 O O -1 59.398 38.592 15.454 +GX2 O68 O68 O O -1 59.301 37.124 17.262 +GX2 O69 O69 O O -2 60.584 36.264 15.808 +GX2 H1 H1 H H 0 63.242 36.010 12.908 +GX2 H2 H2 H H 0 61.367 34.813 10.703 +GX2 H3 H3 H H 0 62.292 35.427 17.380 +GX2 H4 H4 H H 0 61.805 29.776 15.753 +GX2 H5 H5 H H 0 60.684 31.657 17.744 +GX2 H6 H6 H H 0 57.726 34.093 8.526 +GX2 H7 H7 H H 0 57.853 34.378 19.757 +GX2 H8 H8 H H 0 56.748 29.074 12.919 +GX2 H9 H9 H H 0 57.168 30.415 10.980 +GX2 H10 H10 H H 0 57.489 29.728 17.338 +GX2 H11 H11 H H 0 53.302 32.781 15.753 +GX2 H12 H12 H H 0 54.740 33.212 17.606 +GX2 H13 H13 H H 0 54.246 36.843 12.764 +GX2 H14 H14 H H 0 56.269 36.587 10.924 +GX2 H15 H15 H H 0 55.055 36.886 16.658 +GX2 H16 H16 H H 0 58.707 39.074 15.654 +GX2 H17 H17 H H 0 58.816 37.740 17.633 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +GX2 O31 O(H) +GX2 O32 O +GX2 O33 O +GX2 O34 O(H) +GX2 O35 O +GX2 O36 O +GX2 O41 O +GX2 O42 O +GX2 O43 O +GX2 O51 O +GX2 O52 O(H) +GX2 O53 O +GX2 O54 O +GX2 O61 O(H) +GX2 O62 O(H) +GX2 O63 O +GX2 O71 O(H) +GX2 O81 O(H) +GX2 O37 O(H) +GX2 O38 O +GX2 O3A O(H) +GX2 O3B O +GX2 O3C O +GX2 O44 O +GX2 O45 O +GX2 O46 O +GX2 O55 O +GX2 O56 O(H) +GX2 O57 O +GX2 O58 O +GX2 O64 O(H) +GX2 O65 O(H) +GX2 O66 O +GX2 O3D O(H) +GX2 O3E O +GX2 O3G O(H) +GX2 O3H O +GX2 O3I O +GX2 O47 O +GX2 O49 O +GX2 O59 O +GX2 O5A O(H) +GX2 O5B O +GX2 O5C O +GX2 O67 O(H) +GX2 O68 O(H) +GX2 O69 O +GX2 H1 H(O) +GX2 H2 H(O) +GX2 H3 H(O) +GX2 H4 H(O) +GX2 H5 H(O) +GX2 H6 H(O) +GX2 H7 H(O) +GX2 H8 H(O) +GX2 H9 H(O) +GX2 H10 H(O) +GX2 H11 H(O) +GX2 H12 H(O) +GX2 H13 H(O) +GX2 H14 H(O) +GX2 H15 H(O) +GX2 H16 H(O) +GX2 H17 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +GX2 O71 MO5 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO5 O44 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO5 O41 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO5 O47 SINGLE n 1.75 0.03 1.75 0.03 +GX2 O44 MO8 SINGLE n 1.83 0.04 1.83 0.04 +GX2 O41 MO2 SINGLE n 1.83 0.04 1.83 0.04 +GX2 O47 MOE SINGLE n 1.83 0.04 1.83 0.04 +GX2 O3A MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O34 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3G MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 O31 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O37 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3D MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOE O3H SINGLE n 1.83 0.04 1.83 0.04 +GX2 MOE O33 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MOE O36 SINGLE n 1.66 0.03 1.66 0.03 +GX2 MOE O49 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO8 O3B SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO8 O45 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO8 O3I SINGLE n 1.66 0.03 1.66 0.03 +GX2 MO8 O46 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO2 O35 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO2 O42 SINGLE n 1.83 0.04 1.83 0.04 +GX2 MO2 O3C SINGLE n 1.66 0.03 1.66 0.03 +GX2 MO2 O43 SINGLE n 1.83 0.04 1.83 0.04 +GX2 O3B MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O35 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3H MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 O45 MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 O42 MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O33 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O36 MO1 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3I MOD SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3C MO7 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO1 O32 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO7 O38 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOD O3E SINGLE n 1.7 0.02 1.7 0.02 +GX2 O43 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O46 MOA SINGLE n 1.7 0.02 1.7 0.02 +GX2 O49 MOG SINGLE n 1.7 0.02 1.7 0.02 +GX2 O3E MOF SINGLE n 1.7 0.02 1.7 0.02 +GX2 O32 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O38 MO9 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O5C MOG SINGLE n 1.7 0.02 1.7 0.02 +GX2 O5C MOF SINGLE n 1.7 0.02 1.7 0.02 +GX2 O54 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O54 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O58 MOA SINGLE n 1.7 0.02 1.7 0.02 +GX2 O58 MO9 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O66 MOA SINGLE n 1.7 0.02 1.7 0.02 +GX2 O66 MOF SINGLE n 1.7 0.02 1.7 0.02 +GX2 O63 MO4 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O63 MO9 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O69 MOG SINGLE n 1.7 0.02 1.7 0.02 +GX2 O69 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOG O67 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOG O5B SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOG O68 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO4 O61 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO4 O53 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO4 O62 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOA O64 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOA O57 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOA O65 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O57 MO9 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O53 MO3 SINGLE n 1.7 0.02 1.7 0.02 +GX2 O5B MOF SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO3 O52 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO3 O51 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO9 O56 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO9 O55 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOF O5A SINGLE n 1.7 0.02 1.7 0.02 +GX2 MOF O59 SINGLE n 1.7 0.02 1.7 0.02 +GX2 MO6 O59 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO6 O51 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO6 O55 SINGLE n 1.75 0.03 1.75 0.03 +GX2 MO6 O81 SINGLE n 1.75 0.03 1.75 0.03 +GX2 O31 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O34 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O52 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O61 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O62 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O71 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O81 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O37 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O3A H9 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O56 H10 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O64 H11 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O65 H12 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O3D H13 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O3G H14 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O5A H15 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O67 H16 SINGLE n 0.972 0.0180 0.866 0.0200 +GX2 O68 H17 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +GX2 MO5 O71 H6 109.47 5.0 +GX2 MO5 O44 MO8 109.47 5.0 +GX2 MO5 O41 MO2 109.47 5.0 +GX2 MO5 O47 MOE 109.47 5.0 +GX2 MO8 O3B MO7 109.47 5.0 +GX2 MO8 O45 MOD 109.47 5.0 +GX2 MO8 O3I MOD 109.47 5.0 +GX2 MO8 O46 MOA 109.47 5.0 +GX2 MO2 O35 MO1 109.47 5.0 +GX2 MO2 O42 MO7 109.47 5.0 +GX2 MO2 O3C MO7 109.47 5.0 +GX2 MO2 O43 MO4 109.47 5.0 +GX2 MOE O3H MOD 109.47 5.0 +GX2 MOE O33 MO1 109.47 5.0 +GX2 MOE O36 MO1 109.47 5.0 +GX2 MOE O49 MOG 109.47 5.0 +GX2 MO7 O3A H9 109.47 5.0 +GX2 MO7 O37 H8 109.47 5.0 +GX2 MO7 O38 MO9 109.47 5.0 +GX2 MO1 O34 H2 109.47 5.0 +GX2 MO1 O31 H1 109.47 5.0 +GX2 MO1 O32 MO3 109.47 5.0 +GX2 MOD O3G H14 109.47 5.0 +GX2 MOD O3D H13 109.47 5.0 +GX2 MOD O3E MOF 109.47 5.0 +GX2 MO4 O54 MO3 109.47 5.0 +GX2 MO4 O63 MO9 109.47 5.0 +GX2 MO4 O61 H4 109.47 5.0 +GX2 MO4 O53 MO3 109.47 5.0 +GX2 MO4 O62 H5 109.47 5.0 +GX2 MOA O58 MO9 109.47 5.0 +GX2 MOA O66 MOF 109.47 5.0 +GX2 MOA O64 H11 109.47 5.0 +GX2 MOA O57 MO9 109.47 5.0 +GX2 MOA O65 H12 109.47 5.0 +GX2 MOG O5C MOF 109.47 5.0 +GX2 MOG O69 MO3 109.47 5.0 +GX2 MOG O67 H16 109.47 5.0 +GX2 MOG O5B MOF 109.47 5.0 +GX2 MOG O68 H17 109.47 5.0 +GX2 MOF O5A H15 109.47 5.0 +GX2 MOF O59 MO6 109.47 5.0 +GX2 MO3 O52 H3 109.47 5.0 +GX2 MO3 O51 MO6 109.47 5.0 +GX2 MO9 O56 H10 109.47 5.0 +GX2 MO9 O55 MO6 109.47 5.0 +GX2 MO6 O81 H7 109.47 5.0 +GX2 O34 MO1 O31 89.16 10.99 +GX2 O34 MO1 O35 89.16 10.99 +GX2 O34 MO1 O33 89.16 10.99 +GX2 O34 MO1 O36 89.16 10.99 +GX2 O34 MO1 O32 159.74 8.4 +GX2 O31 MO1 O35 89.16 10.99 +GX2 O31 MO1 O33 89.16 10.99 +GX2 O31 MO1 O36 159.74 8.4 +GX2 O31 MO1 O32 89.16 10.99 +GX2 O35 MO1 O33 159.74 8.4 +GX2 O35 MO1 O36 89.16 10.99 +GX2 O35 MO1 O32 89.16 10.99 +GX2 O33 MO1 O36 89.16 10.99 +GX2 O33 MO1 O32 89.16 10.99 +GX2 O36 MO1 O32 89.16 10.99 +GX2 O41 MO2 O35 87.62 5.08 +GX2 O41 MO2 O42 87.62 5.08 +GX2 O41 MO2 O3C 101.55 2.5 +GX2 O41 MO2 O43 155.58 3.28 +GX2 O35 MO2 O42 155.58 3.28 +GX2 O35 MO2 O3C 101.55 2.5 +GX2 O35 MO2 O43 87.62 5.08 +GX2 O42 MO2 O3C 101.55 2.5 +GX2 O42 MO2 O43 87.62 5.08 +GX2 O3C MO2 O43 101.55 2.5 +GX2 O32 MO3 O54 89.16 10.98 +GX2 O32 MO3 O69 89.16 10.98 +GX2 O32 MO3 O53 89.16 10.98 +GX2 O32 MO3 O52 89.16 10.98 +GX2 O32 MO3 O51 159.84 8.61 +GX2 O54 MO3 O69 89.16 10.98 +GX2 O54 MO3 O53 89.16 10.98 +GX2 O54 MO3 O52 159.78 8.46 +GX2 O54 MO3 O51 89.16 10.98 +GX2 O69 MO3 O53 159.78 8.46 +GX2 O69 MO3 O52 89.16 10.98 +GX2 O69 MO3 O51 89.16 10.98 +GX2 O53 MO3 O52 89.16 10.98 +GX2 O53 MO3 O51 89.16 10.98 +GX2 O52 MO3 O51 89.16 10.98 +GX2 O43 MO4 O54 89.15 11.02 +GX2 O43 MO4 O63 89.15 11.02 +GX2 O43 MO4 O61 89.15 11.02 +GX2 O43 MO4 O53 89.15 11.02 +GX2 O43 MO4 O62 159.75 8.64 +GX2 O54 MO4 O63 89.15 11.02 +GX2 O54 MO4 O61 159.75 8.64 +GX2 O54 MO4 O53 89.15 11.02 +GX2 O54 MO4 O62 89.15 11.02 +GX2 O63 MO4 O61 89.15 11.02 +GX2 O63 MO4 O53 159.69 8.49 +GX2 O63 MO4 O62 89.15 11.02 +GX2 O61 MO4 O53 89.15 11.02 +GX2 O61 MO4 O62 89.15 11.02 +GX2 O53 MO4 O62 89.15 11.02 +GX2 O71 MO5 O44 109.39 4.19 +GX2 O71 MO5 O41 109.39 4.19 +GX2 O71 MO5 O47 109.39 4.19 +GX2 O44 MO5 O41 109.39 4.19 +GX2 O44 MO5 O47 109.39 4.19 +GX2 O41 MO5 O47 109.39 4.19 +GX2 O59 MO6 O51 109.39 4.19 +GX2 O59 MO6 O55 109.39 4.19 +GX2 O59 MO6 O81 109.39 4.19 +GX2 O51 MO6 O55 109.39 4.19 +GX2 O51 MO6 O81 109.39 4.19 +GX2 O55 MO6 O81 109.39 4.19 +GX2 O3A MO7 O37 89.16 11.0 +GX2 O3A MO7 O3B 89.16 11.0 +GX2 O3A MO7 O42 89.16 11.0 +GX2 O3A MO7 O3C 89.16 11.0 +GX2 O3A MO7 O38 159.8 8.64 +GX2 O37 MO7 O3B 89.16 11.0 +GX2 O37 MO7 O42 89.16 11.0 +GX2 O37 MO7 O3C 159.8 8.64 +GX2 O37 MO7 O38 89.16 11.0 +GX2 O3B MO7 O42 159.8 8.64 +GX2 O3B MO7 O3C 89.16 11.0 +GX2 O3B MO7 O38 89.16 11.0 +GX2 O42 MO7 O3C 89.16 11.0 +GX2 O42 MO7 O38 89.16 11.0 +GX2 O3C MO7 O38 89.16 11.0 +GX2 O44 MO8 O3B 87.62 5.08 +GX2 O44 MO8 O45 87.62 5.08 +GX2 O44 MO8 O3I 101.55 2.5 +GX2 O44 MO8 O46 155.58 3.28 +GX2 O3B MO8 O45 155.58 3.28 +GX2 O3B MO8 O3I 101.55 2.5 +GX2 O3B MO8 O46 87.62 5.08 +GX2 O45 MO8 O3I 101.55 2.5 +GX2 O45 MO8 O46 87.62 5.08 +GX2 O3I MO8 O46 101.55 2.5 +GX2 O38 MO9 O58 89.16 11.0 +GX2 O38 MO9 O63 89.16 11.0 +GX2 O38 MO9 O57 89.16 11.0 +GX2 O38 MO9 O56 89.16 11.0 +GX2 O38 MO9 O55 159.73 8.48 +GX2 O58 MO9 O63 89.16 11.0 +GX2 O58 MO9 O57 89.16 11.0 +GX2 O58 MO9 O56 159.8 8.64 +GX2 O58 MO9 O55 89.16 11.0 +GX2 O63 MO9 O57 159.8 8.64 +GX2 O63 MO9 O56 89.16 11.0 +GX2 O63 MO9 O55 89.16 11.0 +GX2 O57 MO9 O56 89.16 11.0 +GX2 O57 MO9 O55 89.16 11.0 +GX2 O56 MO9 O55 89.16 11.0 +GX2 O46 MOA O58 89.15 11.03 +GX2 O46 MOA O66 89.15 11.03 +GX2 O46 MOA O64 89.15 11.03 +GX2 O46 MOA O57 89.15 11.03 +GX2 O46 MOA O65 159.76 8.68 +GX2 O58 MOA O66 89.15 11.03 +GX2 O58 MOA O64 159.69 8.53 +GX2 O58 MOA O57 89.15 11.03 +GX2 O58 MOA O65 89.15 11.03 +GX2 O66 MOA O64 89.15 11.03 +GX2 O66 MOA O57 159.69 8.53 +GX2 O66 MOA O65 89.15 11.03 +GX2 O64 MOA O57 89.15 11.03 +GX2 O64 MOA O65 89.15 11.03 +GX2 O57 MOA O65 89.15 11.03 +GX2 O3G MOD O3D 89.16 11.01 +GX2 O3G MOD O3H 89.16 11.01 +GX2 O3G MOD O45 89.16 11.01 +GX2 O3G MOD O3I 89.16 11.01 +GX2 O3G MOD O3E 159.77 8.62 +GX2 O3D MOD O3H 89.16 11.01 +GX2 O3D MOD O45 89.16 11.01 +GX2 O3D MOD O3I 159.7 8.47 +GX2 O3D MOD O3E 89.16 11.01 +GX2 O3H MOD O45 159.7 8.47 +GX2 O3H MOD O3I 89.16 11.01 +GX2 O3H MOD O3E 89.16 11.01 +GX2 O45 MOD O3I 89.16 11.01 +GX2 O45 MOD O3E 89.16 11.01 +GX2 O3I MOD O3E 89.16 11.01 +GX2 O47 MOE O3H 87.62 5.08 +GX2 O47 MOE O33 87.62 5.08 +GX2 O47 MOE O36 101.55 2.5 +GX2 O47 MOE O49 155.58 3.28 +GX2 O3H MOE O33 155.58 3.28 +GX2 O3H MOE O36 101.55 2.5 +GX2 O3H MOE O49 87.62 5.08 +GX2 O33 MOE O36 101.55 2.5 +GX2 O33 MOE O49 87.62 5.08 +GX2 O36 MOE O49 101.55 2.5 +GX2 O3E MOF O5C 89.16 11.03 +GX2 O3E MOF O66 89.16 11.03 +GX2 O3E MOF O5B 89.16 11.03 +GX2 O3E MOF O5A 89.16 11.03 +GX2 O3E MOF O59 159.73 8.62 +GX2 O5C MOF O66 89.16 11.03 +GX2 O5C MOF O5B 89.16 11.03 +GX2 O5C MOF O5A 159.73 8.62 +GX2 O5C MOF O59 89.16 11.03 +GX2 O66 MOF O5B 159.73 8.62 +GX2 O66 MOF O5A 89.16 11.03 +GX2 O66 MOF O59 89.16 11.03 +GX2 O5B MOF O5A 89.16 11.03 +GX2 O5B MOF O59 89.16 11.03 +GX2 O5A MOF O59 89.16 11.03 +GX2 O49 MOG O5C 89.16 10.99 +GX2 O49 MOG O69 89.16 10.99 +GX2 O49 MOG O67 89.16 10.99 +GX2 O49 MOG O5B 89.16 10.99 +GX2 O49 MOG O68 159.82 8.63 +GX2 O5C MOG O69 89.16 10.99 +GX2 O5C MOG O67 159.82 8.63 +GX2 O5C MOG O5B 89.16 10.99 +GX2 O5C MOG O68 89.16 10.99 +GX2 O69 MOG O67 89.16 10.99 +GX2 O69 MOG O5B 159.82 8.63 +GX2 O69 MOG O68 89.16 10.99 +GX2 O67 MOG O5B 89.16 10.99 +GX2 O67 MOG O68 89.16 10.99 +GX2 O5B MOG O68 89.16 10.99 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +GX2 acedrg 311 'dictionary generator' +GX2 'acedrg_database' 12 'data source' +GX2 rdkit 2019.09.1 'Chemoinformatics tool' +GX2 servalcat 0.4.93 'optimization tool' +GX2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GXW.cif b/g/GXW.cif index 28259602b3..7bb5ea8767 100644 --- a/g/GXW.cif +++ b/g/GXW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GXW GXW "Cu(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . data_comp_GXW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GXW W1 W1 W W 11.00 26.875 25.731 20.600 -GXW W10 W10 W W 10.00 22.604 20.435 20.291 -GXW W11 W11 W W 10.00 24.301 20.441 18.342 -GXW W12 W12 W W 11.00 23.965 22.506 15.952 -GXW W13 W13 W W 11.00 22.041 24.283 15.986 -GXW W14 W14 W W 11.00 19.929 24.259 18.407 -GXW W15 W15 W W 11.00 20.174 22.471 20.298 -GXW W16 W16 W W 11.00 21.950 20.059 16.245 -GXW W17 W17 W W 11.00 20.209 20.043 18.241 -GXW W2 W2 W W 11.00 24.933 27.444 20.660 -GXW W3 W3 W W 11.00 25.146 25.715 22.580 -GXW W4 W4 W W 10.00 22.162 24.677 22.045 -GXW W5 W5 W W 10.00 21.950 26.437 20.135 -GXW W6 W6 W W 11.00 24.024 26.456 17.767 -GXW W7 W7 W W 11.00 25.946 24.713 17.705 -GXW W8 W8 W W 11.00 26.282 22.649 20.068 -GXW W9 W9 W W 11.00 24.577 22.635 22.034 -GXW CU1 CU1 CU CU 8.00 19.117 21.921 15.538 -GXW O1 O1 O O -2 28.595 25.992 20.612 -GXW O10 O10 O O -2 23.191 27.520 20.710 -GXW O11 O11 O O -2 25.390 25.963 24.284 -GXW O12 O12 O O -2 25.274 23.999 22.869 -GXW O13 O13 O O -2 23.432 25.542 22.875 -GXW O14 O14 O O -2 21.313 24.606 23.562 -GXW O15 O15 O O -2 21.249 26.124 21.702 -GXW O16 O16 O O 0 22.786 24.930 20.432 -GXW O17 O17 O O -2 23.026 23.248 22.501 -GXW O18 O18 O O -2 20.950 23.580 21.412 -GXW O19 O19 O O -2 20.700 25.550 19.298 -GXW O2 O2 O O -2 26.875 25.768 22.345 -GXW O20 O20 O O -2 22.492 26.754 18.520 -GXW O21 O21 O O -2 20.903 27.823 20.027 -GXW O22 O22 O O -2 25.475 26.156 16.843 -GXW O23 O23 O O -2 23.024 25.573 16.638 -GXW O24 O24 O OP -1 24.431 24.944 18.544 -GXW O25 O25 O O -2 23.762 27.852 16.762 -GXW O26 O26 O O -2 25.165 23.619 16.579 -GXW O27 O27 O O -2 27.339 24.656 16.664 -GXW O28 O28 O O -2 26.523 23.271 18.470 -GXW O29 O29 O O -2 25.540 21.311 19.219 -GXW O3 O3 O O -2 27.197 24.017 20.646 -GXW O30 O30 O O -2 26.107 21.898 21.633 -GXW O31 O31 O O -2 27.789 21.793 19.922 -GXW O32 O32 O OP -1 24.692 23.286 20.417 -GXW O33 O33 O O -2 24.648 21.766 23.540 -GXW O34 O34 O O -2 23.639 21.299 21.406 -GXW O35 O35 O O -2 21.371 19.546 19.440 -GXW O36 O36 O O -2 22.410 19.268 21.567 -GXW O37 O37 O O -2 23.884 19.414 19.690 -GXW O38 O38 O O -2 21.291 21.334 20.976 -GXW O39 O39 O O 0 23.046 21.490 18.967 -GXW O4 O4 O O -2 26.937 25.568 18.861 -GXW O40 O40 O O -2 25.547 19.282 17.979 -GXW O41 O41 O O -2 23.295 19.555 17.231 -GXW O42 O42 O O -2 24.786 21.355 16.954 -GXW O43 O43 O O -2 23.274 23.709 14.892 -GXW O44 O44 O O -2 25.080 22.138 14.668 -GXW O45 O45 O OP -1 22.772 23.118 17.072 -GXW O46 O46 O O -2 22.975 21.184 15.385 -GXW O47 O47 O O -2 21.595 25.453 14.777 -GXW O48 O48 O O -2 20.852 23.260 15.228 -GXW O49 O49 O O -2 20.743 24.836 16.991 -GXW O5 O5 O O -2 26.666 27.458 20.459 -GXW O50 O50 O O -2 19.023 23.676 19.781 -GXW O51 O51 O O -2 18.660 25.420 18.141 -GXW O52 O52 O O -2 19.025 23.236 17.324 -GXW O53 O53 O OP -1 21.119 23.102 18.972 -GXW O54 O54 O O -2 19.062 22.075 21.577 -GXW O55 O55 O O -2 19.488 21.149 19.385 -GXW O56 O56 O O -2 22.411 18.799 15.138 -GXW O57 O57 O O -2 20.703 20.477 15.105 -GXW O58 O58 O O -2 20.861 18.951 17.043 -GXW O59 O59 O OP -1 21.160 21.182 17.322 -GXW O6 O6 O OP -1 25.149 25.725 20.838 -GXW O60 O60 O O -2 18.904 20.464 17.168 -GXW O61 O61 O O -2 19.186 18.768 18.837 -GXW O7 O7 O O -2 24.968 29.184 20.703 -GXW O8 O8 O O -2 25.001 27.445 22.404 -GXW O9 O9 O O -2 24.755 27.532 18.927 -GXW P1 P1 P P 0 24.271 24.728 20.063 -GXW P2 P2 P P 0 22.014 22.216 18.075 +GXW W1 W1 W W 11.00 26.799 25.544 20.466 +GXW W2 W2 W W 11.00 24.744 27.343 20.493 +GXW W5 W5 W W 10.00 21.919 26.359 20.001 +GXW W3 W3 W W 11.00 25.005 25.537 22.526 +GXW W9 W9 W W 11.00 24.429 22.603 22.022 +GXW W4 W4 W W 10.00 22.170 24.552 22.029 +GXW W15 W15 W W 11.00 20.314 22.499 20.410 +GXW W14 W14 W W 11.00 20.047 24.326 18.378 +GXW W6 W6 W W 11.00 23.881 26.364 17.757 +GXW W7 W7 W W 11.00 25.926 24.558 17.722 +GXW W13 W13 W W 11.00 22.018 24.331 16.121 +GXW W12 W12 W W 11.00 24.068 22.505 16.105 +GXW W8 W8 W W 11.00 26.228 22.609 19.962 +GXW W11 W11 W W 10.00 24.379 20.555 18.356 +GXW W10 W10 W W 10.00 22.588 20.553 20.407 +GXW W17 W17 W W 11.00 20.284 20.170 18.441 +GXW W16 W16 W W 11.00 22.118 20.172 16.340 +GXW CU1 CU1 CU CU 8.00 19.790 22.048 16.161 +GXW O1 O1 O O -1 28.512 25.847 20.508 +GXW O10 O10 O O -2 23.024 27.499 20.727 +GXW O11 O11 O O -1 25.279 25.836 24.218 +GXW O12 O12 O O -2 25.277 23.854 22.896 +GXW O13 O13 O O -2 23.300 25.560 22.903 +GXW O14 O14 O O -1 21.370 24.622 23.572 +GXW O15 O15 O O -2 21.357 26.033 21.615 +GXW O16 O16 O O 0 22.755 24.882 20.417 +GXW O17 O17 O O -2 22.921 23.137 22.692 +GXW O18 O18 O O -2 20.668 23.714 21.638 +GXW O19 O19 O O -2 20.393 25.673 19.457 +GXW O2 O2 O O -2 26.711 25.688 22.201 +GXW O20 O20 O O -2 22.377 26.911 18.424 +GXW O21 O21 O O -1 20.920 27.784 20.007 +GXW O22 O22 O O -2 25.401 26.040 16.977 +GXW O23 O23 O O -2 23.131 25.680 16.320 +GXW O24 O24 O OP -1 24.410 24.886 18.524 +GXW O25 O25 O O -1 23.750 27.792 16.772 +GXW O26 O26 O O -2 25.329 23.722 16.288 +GXW O27 O27 O O -1 27.345 24.630 16.717 +GXW O28 O28 O O -2 26.685 23.143 18.377 +GXW O29 O29 O O -2 25.734 21.022 19.381 +GXW O3 O3 O O -2 27.204 23.862 20.689 +GXW O30 O30 O O -2 25.994 21.989 21.572 +GXW O31 O31 O O -1 27.774 21.811 19.940 +GXW O32 O32 O OP -1 24.673 23.251 20.420 +GXW O33 O33 O O -1 24.617 21.801 23.554 +GXW O34 O34 O O -2 23.789 21.016 21.609 +GXW O35 O35 O O -2 21.449 19.523 19.568 +GXW O36 O36 O O -1 22.375 19.288 21.582 +GXW O37 O37 O O -2 23.828 19.574 19.681 +GXW O38 O38 O O -2 21.250 21.288 21.229 +GXW O39 O39 O O 0 23.145 21.559 19.087 +GXW O4 O4 O O -2 26.945 25.562 18.727 +GXW O40 O40 O O -1 25.518 19.294 17.981 +GXW O41 O41 O O -2 23.395 19.526 17.339 +GXW O42 O42 O O -2 25.009 21.297 16.920 +GXW O43 O43 O O -2 23.238 23.646 15.083 +GXW O44 O44 O O -1 25.067 22.093 14.742 +GXW O45 O45 O OP -1 22.821 23.147 17.138 +GXW O46 O46 O O -2 23.040 21.297 15.372 +GXW O47 O47 O O -1 21.562 25.394 14.821 +GXW O48 O48 O O -2 20.859 23.370 15.228 +GXW O49 O49 O O -2 20.702 25.088 16.963 +GXW O5 O5 O O -2 26.483 27.257 20.420 +GXW O50 O50 O O -2 19.187 23.638 19.728 +GXW O51 O51 O O -1 18.695 25.386 18.105 +GXW O52 O52 O O -2 19.007 23.365 17.349 +GXW O53 O53 O OP -1 21.167 23.144 19.035 +GXW O54 O54 O O -1 19.100 22.084 21.586 +GXW O55 O55 O O -2 19.450 21.292 19.489 +GXW O56 O56 O O -1 22.510 18.913 15.204 +GXW O57 O57 O O -2 20.810 20.644 15.284 +GXW O58 O58 O O -2 20.982 19.156 17.198 +GXW O59 O59 O OP -1 21.325 21.171 17.499 +GXW O6 O6 O OP -1 25.098 25.671 20.796 +GXW O60 O60 O O -2 19.061 20.641 17.288 +GXW O61 O61 O O -1 19.214 18.909 18.982 +GXW O7 O7 O O -1 24.811 29.081 20.556 +GXW O8 O8 O O -2 24.911 27.251 22.226 +GXW O9 O9 O O -2 24.752 27.501 18.757 +GXW P1 P1 P P 0 24.233 24.676 20.040 +GXW P2 P2 P P 0 22.116 22.267 18.191 loop_ 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89.68 7.0 +GXW O20 W6 O25 89.68 7.0 +GXW O20 W6 O9 89.68 7.0 +GXW O22 W6 O23 89.68 7.0 +GXW O22 W6 O24 89.68 7.0 +GXW O22 W6 O25 89.68 7.0 +GXW O22 W6 O9 89.68 7.0 +GXW O23 W6 O24 89.68 7.0 +GXW O23 W6 O25 89.68 7.0 +GXW O23 W6 O9 168.94 8.32 +GXW O24 W6 O25 168.32 7.43 +GXW O24 W6 O9 89.68 7.0 +GXW O25 W6 O9 89.68 7.0 +GXW O22 W7 O24 89.68 7.0 +GXW O22 W7 O26 89.68 7.0 +GXW O22 W7 O27 89.68 7.0 +GXW O22 W7 O28 168.94 8.32 +GXW O22 W7 O4 89.68 7.0 +GXW O24 W7 O26 89.68 7.0 +GXW O24 W7 O27 168.94 8.32 +GXW O24 W7 O28 89.68 7.0 +GXW O24 W7 O4 89.68 7.0 +GXW O26 W7 O27 89.68 7.0 +GXW O26 W7 O28 89.68 7.0 +GXW O26 W7 O4 168.32 7.43 +GXW O27 W7 O28 89.68 7.0 +GXW O27 W7 O4 89.68 7.0 +GXW O28 W7 O4 89.68 7.0 +GXW O28 W8 O29 89.68 7.0 +GXW O28 W8 O3 89.68 7.0 +GXW O28 W8 O30 168.94 8.32 +GXW O28 W8 O31 89.68 7.0 +GXW O28 W8 O32 89.68 7.0 +GXW O29 W8 O3 168.94 8.32 +GXW O29 W8 O30 89.68 7.0 +GXW O29 W8 O31 89.68 7.0 +GXW O29 W8 O32 89.68 7.0 +GXW O3 W8 O30 89.68 7.0 +GXW O3 W8 O31 89.68 7.0 +GXW O3 W8 O32 89.68 7.0 +GXW O30 W8 O31 89.68 7.0 +GXW O30 W8 O32 89.68 7.0 +GXW O31 W8 O32 168.32 7.43 +GXW O12 W9 O17 89.68 7.0 +GXW O12 W9 O30 89.68 7.0 +GXW O12 W9 O32 89.68 7.0 +GXW O12 W9 O33 89.68 7.0 +GXW O12 W9 O34 168.94 8.32 +GXW O17 W9 O30 168.94 8.32 +GXW O17 W9 O32 89.68 7.0 +GXW O17 W9 O33 89.68 7.0 +GXW O17 W9 O34 89.68 7.0 +GXW O30 W9 O32 89.68 7.0 +GXW O30 W9 O33 89.68 7.0 +GXW O30 W9 O34 89.68 7.0 +GXW O32 W9 O33 168.32 7.43 +GXW O32 W9 O34 89.68 7.0 +GXW O33 W9 O34 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -610,14 +655,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GXW acedrg 290 "dictionary generator" -GXW acedrg_database 12 "data source" -GXW rdkit 2019.09.1 "Chemoinformatics tool" -GXW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GXW servalcat 0.4.62 'optimization tool' +GXW acedrg 311 'dictionary generator' +GXW 'acedrg_database' 12 'data source' +GXW rdkit 2019.09.1 'Chemoinformatics tool' +GXW servalcat 0.4.93 'optimization tool' +GXW metalCoord 0.1.63 'metal coordination analysis' diff --git a/g/GXZ.cif b/g/GXZ.cif index cbbc98877f..310197dab7 100644 --- a/g/GXZ.cif +++ b/g/GXZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level GXZ GXZ "Ni(II)-substituted Wells-Dawson" NON-POLYMER 63 63 . data_comp_GXZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -GXZ W1 W1 W W 11.00 24.623 26.506 17.197 -GXZ W1L W1L W W 11.00 24.570 24.875 15.216 -GXZ W2 W2 W W 11.00 25.631 20.146 18.714 -GXZ W2L W2L W W 11.00 25.659 22.138 21.166 -GXZ W3 W3 W W 10.00 22.132 24.723 18.754 -GXZ W3L W3L W W 10.00 22.093 23.044 16.735 -GXZ W4 W4 W W 10.00 26.614 26.048 19.618 -GXZ W4L W4L W W 11.00 26.503 22.358 15.156 -GXZ W5 W5 W W 10.00 28.160 23.928 19.647 -GXZ W5L W5L W W 11.00 28.160 21.936 17.161 -GXZ W6 W6 W W 11.00 24.126 24.231 21.159 -GXZ W6L W6L W W 11.00 24.030 20.556 16.728 -GXZ W7 W7 W W 11.00 23.167 20.207 20.752 -GXZ W8 W8 W W 11.00 21.605 22.297 20.764 -GXZ W8L W8L W W 11.00 21.555 20.632 18.754 -GXZ W9 W9 W W 11.00 27.782 27.037 16.800 -GXZ W9L W9L W W 11.00 27.720 25.272 14.672 -GXZ NI1 NI1 NI NI 8.00 29.492 24.781 16.865 -GXZ O4 O4 O O -2 26.067 27.371 16.710 -GXZ O3 O3 O O -2 29.380 23.463 20.798 -GXZ O1 O1 O O 0 23.101 23.423 18.109 -GXZ O2 O2 O O -2 23.076 25.157 20.141 -GXZ O5 O5 O O -2 23.167 25.887 17.951 -GXZ O6 O6 O O -2 21.180 24.412 17.322 -GXZ O10 O10 O OP -1 24.678 21.464 18.072 -GXZ O11 O11 O OP -1 22.731 21.515 19.689 -GXZ O12 O12 O O -2 25.150 23.376 22.284 -GXZ O13 O13 O O -2 28.406 22.445 18.795 -GXZ O14 O14 O O -2 27.919 25.388 20.574 -GXZ O15 O15 O O -2 21.189 23.705 19.816 -GXZ O16 O16 O O -2 25.376 25.348 20.644 -GXZ O17 O17 O O -2 28.002 26.957 15.065 -GXZ O18 O18 O O -2 23.789 25.345 22.452 -GXZ O19 O19 O O -2 21.037 26.027 19.112 -GXZ O20 O20 O O -2 24.417 19.476 19.774 -GXZ O21 O21 O O -2 23.974 26.472 15.580 -GXZ O22 O22 O O -2 28.151 28.736 16.862 -GXZ O23 O23 O O -2 26.271 20.876 20.149 -GXZ O24 O24 O O -2 26.598 18.744 19.071 -GXZ O25 O25 O O -2 20.432 21.364 19.871 -GXZ O26 O26 O O -2 22.694 23.352 21.634 -GXZ O27 O27 O O -2 23.269 18.861 21.851 -GXZ O28 O28 O O 0 26.814 24.566 18.717 -GXZ O29 O29 O OP -1 27.419 25.393 16.378 -GXZ O2L O2L O O -2 23.000 21.755 16.019 -GXZ O30 O30 O O -2 27.667 26.921 18.538 -GXZ O31 O31 O OP -1 25.110 24.847 16.887 -GXZ O32 O32 O O -2 23.870 28.068 17.341 -GXZ O33 O33 O O -2 26.644 27.428 20.676 -GXZ O34 O34 O O -2 25.250 26.732 18.797 -GXZ O35 O35 O O -2 20.350 22.743 21.885 -GXZ O36 O36 O O -2 29.471 26.626 17.051 -GXZ O3L O3L O O -2 29.337 20.674 17.383 -GXZ O4L O4L O O -2 26.003 25.493 14.418 -GXZ O5L O5L O O -2 23.111 24.041 15.714 -GXZ O7 O7 O O -2 27.046 20.815 17.923 -GXZ O7L O7L O O -2 27.085 23.009 20.669 -GXZ O8 O8 O O -2 29.491 24.499 18.686 -GXZ O8L O8L O O -2 29.523 22.927 16.663 -GXZ O9 O9 O O -2 21.971 19.326 19.835 -GXZ O9L O9L O O -2 21.985 20.946 21.803 -GXZ P1 P1 P P 0 23.801 22.357 18.976 -GXZ P2 P2 P P 0 26.557 24.426 17.197 -GXZ OAL OAL O OP -1 24.715 23.051 20.010 -GXZ OBL OBL O O -2 25.091 19.290 17.293 -GXZ OCL OCL O O -2 27.809 21.279 15.581 -GXZ OEL OEL O O -2 21.143 21.827 17.549 -GXZ OFL OFL O O -2 25.254 21.252 15.688 -GXZ OGL OGL O O -2 23.638 19.501 15.400 -GXZ OHL OHL O O -2 20.972 22.947 15.407 -GXZ OIL OIL O O -2 24.442 20.988 21.647 -GXZ OJL OJL O O -2 28.055 25.524 12.983 -GXZ OKL OKL O O -2 26.635 21.504 22.460 -GXZ OLL OLL O O -2 22.600 19.955 17.528 -GXZ OML OML O OP -1 26.787 22.957 16.770 -GXZ ONL ONL O O -2 27.556 23.550 14.450 -GXZ OOL OOL O O -2 23.774 25.048 13.678 -GXZ OPL OPL O O -2 26.451 21.566 13.608 -GXZ OQL OQL O O -2 25.156 23.337 14.671 -GXZ ORL ORL O O -2 20.260 19.643 18.143 -GXZ OSL OSL O O -2 29.400 24.849 14.994 +GXZ W1 W1 W W 11.00 22.984 26.429 16.947 +GXZ W9 W9 W W 11.00 25.952 27.067 16.513 +GXZ W5 W5 W W 10.00 26.669 24.067 19.293 +GXZ W3 W3 W W 10.00 20.808 24.661 18.494 +GXZ W3L W3L W W 10.00 20.849 22.839 16.449 +GXZ W6 W6 W W 11.00 22.715 24.379 20.773 +GXZ W2 W2 W W 11.00 24.525 20.318 18.601 +GXZ W6L W6L W W 11.00 22.801 20.581 16.503 +GXZ W7 W7 W W 11.00 22.198 20.314 20.552 +GXZ W8 W8 W W 11.00 20.426 22.401 20.490 +GXZ W8L W8L W W 11.00 20.465 20.585 18.452 +GXZ W2L W2L W W 11.00 24.477 22.297 20.834 +GXZ W5L W5L W W 11.00 26.717 22.093 17.069 +GXZ W4 W4 W W 10.00 24.891 26.159 19.234 +GXZ W9L W9L W W 11.00 25.998 25.186 14.397 +GXZ W1L W1L W W 11.00 23.025 24.626 14.916 +GXZ NI1 NI1 NI NI 8.00 27.848 24.906 16.588 +GXZ W4L W4L W W 11.00 24.978 22.359 14.960 +GXZ O4 O4 O O -2 24.259 27.423 16.260 +GXZ O3 O3 O O -1 27.997 23.873 20.400 +GXZ O1 O1 O O 0 21.759 23.352 17.845 +GXZ O2 O2 O O -2 21.542 25.326 19.916 +GXZ O5 O5 O O -2 21.360 25.987 17.471 +GXZ O6 O6 O O -2 19.876 24.114 17.128 +GXZ O10 O10 O OP -1 23.431 21.467 17.870 +GXZ O11 O11 O OP -1 21.520 21.502 19.484 +GXZ O12 O12 O O -2 23.781 23.525 21.850 +GXZ O13 O13 O O -2 27.173 22.524 18.684 +GXZ O14 O14 O O -2 26.333 25.604 20.041 +GXZ O15 O15 O O -2 19.767 23.669 19.487 +GXZ O16 O16 O O -2 23.972 25.607 20.634 +GXZ O17 O17 O O -2 26.165 26.891 14.780 +GXZ O18 O18 O O -1 22.290 25.406 22.112 +GXZ O19 O19 O O -1 19.551 25.820 18.817 +GXZ O20 O20 O O -2 23.366 19.454 19.583 +GXZ O21 O21 O O -2 22.429 26.209 15.315 +GXZ O22 O22 O O -1 26.287 28.775 16.489 +GXZ O23 O23 O O -2 25.231 20.943 20.055 +GXZ O24 O24 O O -1 25.462 18.903 18.985 +GXZ O25 O25 O O -2 19.399 21.273 19.647 +GXZ O26 O26 O O -2 21.430 23.428 21.481 +GXZ O27 O27 O O -1 22.331 19.019 21.706 +GXZ O28 O28 O O 0 25.256 24.658 18.432 +GXZ O29 O29 O OP -1 25.764 25.416 16.083 +GXZ O2L O2L O O -2 21.629 21.521 15.637 +GXZ O30 O30 O O -2 26.002 27.088 18.259 +GXZ O31 O31 O OP -1 23.517 24.798 16.590 +GXZ O32 O32 O O -1 22.208 27.987 16.924 +GXZ O33 O33 O O -1 24.959 27.598 20.210 +GXZ O34 O34 O O -2 23.506 26.924 18.525 +GXZ O35 O35 O O -1 19.140 22.768 21.603 +GXZ O36 O36 O O -2 27.665 26.747 16.702 +GXZ O3L O3L O O -1 28.068 20.999 17.160 +GXZ O4L O4L O O -2 24.307 25.457 14.047 +GXZ O5L O5L O O -2 21.407 24.018 15.262 +GXZ O7 O7 O O -2 25.936 20.601 17.587 +GXZ O7L O7L O O -2 25.870 23.365 20.698 +GXZ O8 O8 O O -2 27.989 24.796 18.394 +GXZ O8L O8L O O -2 28.027 23.094 16.474 +GXZ O9 O9 O O -2 20.942 19.459 19.695 +GXZ O9L O9L O O -2 20.918 21.051 21.478 +GXZ P1 P1 P P 0 22.527 22.363 18.739 +GXZ P2 P2 P P 0 24.970 24.445 16.930 +GXZ OAL OAL O OP -1 23.394 23.136 19.750 +GXZ OBL OBL O O -2 23.874 19.434 17.251 +GXZ OCL OCL O O -2 26.426 21.521 15.449 +GXZ OEL OEL O O -2 19.809 21.719 17.299 +GXZ OFL OFL O O -2 24.079 20.888 15.328 +GXZ OGL OGL O O -1 22.427 19.360 15.320 +GXZ OHL OHL O O -1 19.622 22.627 15.233 +GXZ OIL OIL O O -2 23.322 21.198 21.550 +GXZ OJL OJL O O -1 26.365 25.420 12.713 +GXZ OKL OKL O O -1 25.394 21.768 22.215 +GXZ OLL OLL O O -2 21.512 19.744 17.338 +GXZ OML OML O OP -1 25.294 22.985 16.553 +GXZ ONL ONL O O -2 26.086 23.456 14.175 +GXZ OOL OOL O O -1 22.281 24.819 13.355 +GXZ OPL OPL O O -1 25.094 21.558 13.420 +GXZ OQL OQL O O -2 23.594 23.128 14.253 +GXZ ORL ORL O O -1 19.211 19.498 17.929 +GXZ OSL OSL O O -2 27.709 25.019 14.733 loop_ _chem_comp_acedrg.comp_id @@ -181,112 +180,112 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -GXZ O4 W1 SING n 1.74 0.03 1.74 0.03 -GXZ O4 W9 SING n 1.74 0.03 1.74 0.03 -GXZ O3 W5 SING n 1.74 0.03 1.74 0.03 -GXZ O1 W3 SING n 1.74 0.03 1.74 0.03 -GXZ O1 W3L SING n 1.74 0.03 1.74 0.03 -GXZ O2 W3 SING n 1.74 0.03 1.74 0.03 -GXZ O2 W6 SING n 1.74 0.03 1.74 0.03 -GXZ O5 W1 SING n 1.74 0.03 1.74 0.03 -GXZ O5 W3 SING n 1.74 0.03 1.74 0.03 -GXZ O6 W3 SING n 1.74 0.03 1.74 0.03 -GXZ O6 W3L SING n 1.74 0.03 1.74 0.03 -GXZ O10 W2 SING n 1.74 0.03 1.74 0.03 -GXZ O10 W6L SING n 1.74 0.03 1.74 0.03 -GXZ O11 W7 SING n 1.74 0.03 1.74 0.03 -GXZ O11 W8 SING n 1.74 0.03 1.74 0.03 -GXZ O11 W8L SING n 1.74 0.03 1.74 0.03 -GXZ O12 W2L SING n 1.74 0.03 1.74 0.03 -GXZ O12 W6 SING n 1.74 0.03 1.74 0.03 -GXZ O13 W5 SING n 1.74 0.03 1.74 0.03 -GXZ O13 W5L SING n 1.74 0.03 1.74 0.03 -GXZ O14 W4 SING n 1.74 0.03 1.74 0.03 -GXZ O14 W5 SING n 1.74 0.03 1.74 0.03 -GXZ O15 W3 SING n 1.74 0.03 1.74 0.03 -GXZ O15 W8 SING n 1.74 0.03 1.74 0.03 -GXZ O16 W4 SING n 1.74 0.03 1.74 0.03 -GXZ O16 W6 SING n 1.74 0.03 1.74 0.03 -GXZ O17 W9 SING n 1.74 0.03 1.74 0.03 -GXZ O17 W9L SING n 1.74 0.03 1.74 0.03 -GXZ O18 W6 SING n 1.74 0.03 1.74 0.03 -GXZ O19 W3 SING n 1.74 0.03 1.74 0.03 -GXZ O20 W2 SING n 1.74 0.03 1.74 0.03 -GXZ O20 W7 SING n 1.74 0.03 1.74 0.03 -GXZ O21 W1 SING n 1.74 0.03 1.74 0.03 -GXZ O21 W1L SING n 1.74 0.03 1.74 0.03 -GXZ O22 W9 SING n 1.74 0.03 1.74 0.03 -GXZ O23 W2 SING n 1.74 0.03 1.74 0.03 -GXZ O23 W2L SING n 1.74 0.03 1.74 0.03 -GXZ O24 W2 SING n 1.74 0.03 1.74 0.03 -GXZ O25 W8 SING n 1.74 0.03 1.74 0.03 -GXZ O25 W8L SING n 1.74 0.03 1.74 0.03 -GXZ O26 W6 SING n 1.74 0.03 1.74 0.03 -GXZ O26 W8 SING n 1.74 0.03 1.74 0.03 -GXZ O27 W7 SING n 1.74 0.03 1.74 0.03 -GXZ O28 W4 SING n 1.74 0.03 1.74 0.03 -GXZ O28 W5 SING n 1.74 0.03 1.74 0.03 -GXZ O29 W9 SING n 1.74 0.03 1.74 0.03 -GXZ O29 W9L SING n 1.74 0.03 1.74 0.03 -GXZ O2L W3L SING n 1.74 0.03 1.74 0.03 -GXZ O2L W6L SING n 1.74 0.03 1.74 0.03 -GXZ O30 W4 SING n 1.74 0.03 1.74 0.03 -GXZ O30 W9 SING n 1.74 0.03 1.74 0.03 -GXZ O31 W1 SING n 1.74 0.03 1.74 0.03 -GXZ O31 W1L SING n 1.74 0.03 1.74 0.03 -GXZ O32 W1 SING n 1.74 0.03 1.74 0.03 -GXZ O33 W4 SING n 1.74 0.03 1.74 0.03 -GXZ O34 W1 SING n 1.74 0.03 1.74 0.03 -GXZ O34 W4 SING n 1.74 0.03 1.74 0.03 -GXZ O35 W8 SING n 1.74 0.03 1.74 0.03 -GXZ O36 W9 SING n 1.74 0.03 1.74 0.03 -GXZ O36 NI1 SING n 1.84 0.05 1.84 0.05 -GXZ O3L W5L SING n 1.74 0.03 1.74 0.03 -GXZ 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+GXZ O7 W5L OML 89.68 7.0 +GXZ O8L W5L OCL 89.68 7.0 +GXZ O8L W5L OML 89.68 7.0 +GXZ OCL W5L OML 89.68 7.0 +GXZ O2 W6 O12 168.94 8.32 +GXZ O2 W6 O16 89.68 7.0 +GXZ O2 W6 O18 89.68 7.0 +GXZ O2 W6 O26 89.68 7.0 +GXZ O2 W6 OAL 89.68 7.0 +GXZ O12 W6 O16 89.68 7.0 +GXZ O12 W6 O18 89.68 7.0 +GXZ O12 W6 O26 89.68 7.0 +GXZ O12 W6 OAL 89.68 7.0 +GXZ O16 W6 O18 89.68 7.0 +GXZ O16 W6 O26 168.94 8.32 +GXZ O16 W6 OAL 89.68 7.0 +GXZ O18 W6 O26 89.68 7.0 +GXZ O18 W6 OAL 168.32 7.43 +GXZ O26 W6 OAL 89.68 7.0 +GXZ O10 W6L O2L 89.68 7.0 +GXZ O10 W6L OBL 89.68 7.0 +GXZ O10 W6L OFL 89.68 7.0 +GXZ O10 W6L OGL 168.94 8.32 +GXZ O10 W6L OLL 89.68 7.0 +GXZ O2L W6L OBL 168.94 8.32 +GXZ O2L W6L OFL 89.68 7.0 +GXZ O2L W6L OGL 89.68 7.0 +GXZ O2L W6L OLL 89.68 7.0 +GXZ OBL W6L OFL 89.68 7.0 +GXZ OBL W6L OGL 89.68 7.0 +GXZ OBL W6L OLL 89.68 7.0 +GXZ OFL W6L OGL 89.68 7.0 +GXZ OFL W6L OLL 168.32 7.43 +GXZ OGL W6L OLL 89.68 7.0 +GXZ O11 W7 O20 89.68 7.0 +GXZ O11 W7 O27 168.94 8.32 +GXZ O11 W7 O9 89.68 7.0 +GXZ O11 W7 O9L 89.68 7.0 +GXZ O11 W7 OIL 89.68 7.0 +GXZ O20 W7 O27 89.68 7.0 +GXZ O20 W7 O9 89.68 7.0 +GXZ O20 W7 O9L 168.94 8.32 +GXZ O20 W7 OIL 89.68 7.0 +GXZ O27 W7 O9 89.68 7.0 +GXZ O27 W7 O9L 89.68 7.0 +GXZ O27 W7 OIL 89.68 7.0 +GXZ O9 W7 O9L 89.68 7.0 +GXZ O9 W7 OIL 168.32 7.43 +GXZ O9L W7 OIL 89.68 7.0 +GXZ O11 W8 O15 89.68 7.0 +GXZ O11 W8 O25 89.68 7.0 +GXZ O11 W8 O26 89.68 7.0 +GXZ O11 W8 O35 168.94 8.32 +GXZ O11 W8 O9L 89.68 7.0 +GXZ O15 W8 O25 89.68 7.0 +GXZ O15 W8 O26 89.68 7.0 +GXZ O15 W8 O35 89.68 7.0 +GXZ O15 W8 O9L 168.94 8.32 +GXZ O25 W8 O26 168.32 7.43 +GXZ O25 W8 O35 89.68 7.0 +GXZ O25 W8 O9L 89.68 7.0 +GXZ O26 W8 O35 89.68 7.0 +GXZ O26 W8 O9L 89.68 7.0 +GXZ O35 W8 O9L 89.68 7.0 +GXZ O11 W8L O25 89.68 7.0 +GXZ O11 W8L O9 89.68 7.0 +GXZ O11 W8L OEL 89.68 7.0 +GXZ O11 W8L OLL 89.68 7.0 +GXZ O11 W8L ORL 168.94 8.32 +GXZ O25 W8L O9 89.68 7.0 +GXZ O25 W8L OEL 89.68 7.0 +GXZ O25 W8L OLL 168.94 8.32 +GXZ O25 W8L ORL 89.68 7.0 +GXZ O9 W8L OEL 168.32 7.43 +GXZ O9 W8L OLL 89.68 7.0 +GXZ O9 W8L ORL 89.68 7.0 +GXZ OEL W8L OLL 89.68 7.0 +GXZ OEL W8L ORL 89.68 7.0 +GXZ OLL W8L ORL 89.68 7.0 +GXZ O4 W9 O17 89.68 7.0 +GXZ O4 W9 O22 89.68 7.0 +GXZ O4 W9 O29 89.68 7.0 +GXZ O4 W9 O30 89.68 7.0 +GXZ O4 W9 O36 168.94 8.32 +GXZ O17 W9 O22 89.68 7.0 +GXZ O17 W9 O29 89.68 7.0 +GXZ O17 W9 O30 168.94 8.32 +GXZ O17 W9 O36 89.68 7.0 +GXZ O22 W9 O29 168.32 7.43 +GXZ O22 W9 O30 89.68 7.0 +GXZ O22 W9 O36 89.68 7.0 +GXZ O29 W9 O30 89.68 7.0 +GXZ O29 W9 O36 89.68 7.0 +GXZ O30 W9 O36 89.68 7.0 +GXZ O17 W9L O29 89.68 7.0 +GXZ O17 W9L O4L 89.68 7.0 +GXZ O17 W9L OJL 89.68 7.0 +GXZ O17 W9L ONL 168.94 8.32 +GXZ O17 W9L OSL 89.68 7.0 +GXZ O29 W9L O4L 89.68 7.0 +GXZ O29 W9L OJL 168.94 8.32 +GXZ O29 W9L ONL 89.68 7.0 +GXZ O29 W9L OSL 89.68 7.0 +GXZ O4L W9L OJL 89.68 7.0 +GXZ O4L W9L ONL 89.68 7.0 +GXZ O4L W9L OSL 168.32 7.43 +GXZ OJL W9L ONL 89.68 7.0 +GXZ OJL W9L OSL 89.68 7.0 +GXZ ONL W9L OSL 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -610,14 +655,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -GXZ acedrg 290 "dictionary generator" -GXZ acedrg_database 12 "data source" -GXZ rdkit 2019.09.1 "Chemoinformatics tool" -GXZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -GXZ servalcat 0.4.62 'optimization tool' +GXZ acedrg 311 'dictionary generator' +GXZ 'acedrg_database' 12 'data source' +GXZ rdkit 2019.09.1 'Chemoinformatics tool' +GXZ servalcat 0.4.93 'optimization tool' +GXZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H1Q.cif b/h/H1Q.cif index 0f659fabd1..c8964b85f9 100644 --- a/h/H1Q.cif +++ b/h/H1Q.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level H1Q H1Q "adenosine divanadate" NON-POLYMER 39 26 . data_comp_H1Q - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,47 +20,47 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H1Q V1 V1 V V 9.00 -61.961 4.940 25.131 -H1Q V V V V 7.00 -58.750 3.850 24.007 -H1Q "C1'" C1' C CH1 0 -53.053 4.031 25.147 -H1Q "C2'" C2' C CH1 0 -53.436 2.548 25.133 -H1Q "C3'" C3' C CH1 0 -54.973 2.597 25.061 -H1Q "C4'" C4' C CH1 0 -55.295 4.042 24.603 -H1Q "C5'" C5' C CH2 0 -56.237 4.344 23.474 -H1Q O2 O2 O O -2 -61.780 6.485 24.612 -H1Q "O2'" O2' O OH1 0 -52.993 1.888 26.302 -H1Q O3 O3 O O -2 -63.923 5.290 25.304 -H1Q "O3'" O3' O OH1 0 -55.450 1.571 24.193 -H1Q O4 O4 O O -1 -61.772 4.584 26.721 -H1Q "O4'" O4' O O2 0 -54.003 4.633 24.276 -H1Q O5 O5 O O -2 -62.348 3.743 24.078 -H1Q "O5'" O5' O OC -1 -57.469 4.877 23.993 -H1Q O6 O6 O O -2 -58.407 2.537 24.911 -H1Q O7 O7 O O -2 -59.100 3.385 22.483 -H1Q O9 O9 O O -2 -60.045 4.613 24.647 -H1Q N9 N9 N NR5 0 -51.702 4.394 24.700 -H1Q C8 C8 C CR15 0 -50.933 5.290 25.399 -H1Q N7 N7 N NRD5 0 -49.753 5.507 24.873 -H1Q C5 C5 C CR56 0 -49.739 4.700 23.745 -H1Q C4 C4 C CR56 0 -50.931 4.009 23.622 -H1Q N3 N3 N NRD6 0 -51.241 3.144 22.640 -H1Q C2 C2 C CR16 0 -50.242 3.018 21.772 -H1Q N1 N1 N NRD6 0 -49.047 3.618 21.765 -H1Q C6 C6 C CR6 0 -48.754 4.488 22.762 -H1Q N6 N6 N NH2 0 -47.564 5.090 22.764 -H1Q "H1'" H1' H H 0 -53.187 4.392 26.095 -H1Q "H2'" H2' H H 0 -53.070 2.108 24.327 -H1Q "H3'" H3' H H 0 -55.355 2.466 25.966 -H1Q "H4'" H4' H H 0 -55.671 4.517 25.386 -H1Q "H5'2" H5'2 H H 0 -55.832 5.019 22.872 -H1Q "H5'1" H5'1 H H 0 -56.430 3.529 22.948 -H1Q H9 H9 H H 0 -52.166 1.738 26.262 -H1Q "HO3'" HO3' H H 0 -55.399 0.816 24.562 -H1Q HO4 HO4 H H 0 -62.505 4.242 27.030 -H1Q H8 H8 H H 0 -51.228 5.710 26.189 -H1Q H2 H2 H H 0 -50.400 2.421 21.055 -H1Q HN61 HN61 H H 0 -46.980 4.923 22.126 -H1Q HN62 HN62 H H 0 -47.361 5.658 23.406 +H1Q V1 V1 V V 9.00 5.206 1.182 -0.047 +H1Q V V V V 7.00 2.663 -0.516 0.150 +H1Q "C1'" C1' C CH1 0 -3.060 -0.925 -0.882 +H1Q "C2'" C2' C CH1 0 -3.301 -2.296 -0.230 +H1Q "C3'" C3' C CH1 0 -1.882 -2.854 -0.028 +H1Q "C4'" C4' C CH1 0 -1.011 -1.602 0.055 +H1Q "C5'" C5' C CH2 0 0.407 -1.708 -0.352 +H1Q O2 O2 O O -1 4.946 1.275 -1.663 +H1Q "O2'" O2' O OH1 0 -4.005 -2.206 0.994 +H1Q O3 O3 O O -1 7.123 1.672 -0.334 +H1Q "O3'" O3' O OH1 0 -1.718 -3.600 1.174 +H1Q O4 O4 O O -1 5.114 2.556 0.845 +H1Q "O4'" O4' O O2 0 -1.661 -0.656 -0.830 +H1Q O5 O5 O O -1 5.614 -0.217 0.704 +H1Q "O5'" O5' O OC -1 1.047 -0.441 -0.141 +H1Q O6 O6 O O -1 2.934 -1.339 1.535 +H1Q O7 O7 O O -1 3.420 -1.265 -1.091 +H1Q O9 O9 O O -2 3.238 1.008 0.307 +H1Q N9 N9 N NR5 0 -3.778 0.178 -0.233 +H1Q C8 C8 C CR15 0 -3.335 1.046 0.734 +H1Q N7 N7 N NRD5 0 -4.234 1.921 1.112 +H1Q C5 C5 C CR56 0 -5.348 1.606 0.348 +H1Q C4 C4 C CR56 0 -5.082 0.534 -0.483 +H1Q N3 N3 N NRD6 0 -5.937 -0.030 -1.353 +H1Q C2 C2 C CR16 0 -7.117 0.580 -1.326 +H1Q N1 N1 N NRD6 0 -7.517 1.617 -0.582 +H1Q C6 C6 C CR6 0 -6.636 2.171 0.287 +H1Q N6 N6 N NH2 0 -7.027 3.204 1.034 +H1Q "H1'" H1' H H 0 -3.342 -0.973 -1.857 +H1Q "H2'" H2' H H 0 -3.797 -2.873 -0.866 +H1Q "H3'" H3' H H 0 -1.627 -3.413 -0.808 +H1Q "H4'" H4' H H 0 -1.018 -1.245 0.977 +H1Q "H5'2" H5'2 H H 0 0.858 -2.406 0.187 +H1Q "H5'1" H5'1 H H 0 0.462 -1.956 -1.309 +H1Q H9 H9 H H 0 -4.821 -2.050 0.856 +H1Q "HO3'" HO3' H H 0 -2.105 -4.344 1.116 +H1Q HO4 HO4 H H 0 4.543 3.097 0.483 +H1Q H8 H8 H H 0 -2.462 1.017 1.088 +H1Q H2 H2 H H 0 -7.768 0.231 -1.917 +H1Q HN61 HN61 H H 0 -7.845 3.522 0.958 +H1Q HN62 HN62 H H 0 -6.466 3.570 1.605 loop_ _chem_comp_acedrg.comp_id @@ -117,15 +116,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H1Q O3 V1 SING n 2.0 0.04 2.0 0.04 -H1Q O2 V1 SING n 1.64 0.03 1.64 0.03 -H1Q O5 V1 SING n 1.64 0.03 1.64 0.03 -H1Q V1 O4 SING n 1.64 0.03 1.64 0.03 -H1Q V1 O9 SING n 2.0 0.04 2.0 0.04 -H1Q O9 V SING n 1.63 0.04 1.63 0.04 -H1Q O6 V SING n 1.63 0.04 1.63 0.04 -H1Q V O7 SING n 1.63 0.04 1.63 0.04 -H1Q V "O5'" SING n 1.63 0.04 1.63 0.04 +H1Q O3 V1 SINGLE n 2.0 0.04 2.0 0.04 +H1Q O2 V1 SINGLE n 1.64 0.03 1.64 0.03 +H1Q O5 V1 SINGLE n 1.64 0.03 1.64 0.03 +H1Q V1 O4 SINGLE n 1.64 0.03 1.64 0.03 +H1Q V1 O9 SINGLE n 2.0 0.04 2.0 0.04 +H1Q O9 V SINGLE n 1.63 0.04 1.63 0.04 +H1Q O6 V SINGLE n 1.63 0.04 1.63 0.04 +H1Q V O7 SINGLE n 1.63 0.04 1.63 0.04 +H1Q V "O5'" SINGLE n 1.63 0.04 1.63 0.04 H1Q "C5'" "O5'" SINGLE n 1.432 0.0200 1.432 0.0200 H1Q "C4'" "C5'" SINGLE n 1.469 0.0200 1.469 0.0200 H1Q "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 @@ -169,6 +168,7 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd H1Q V1 O4 HO4 109.47 5.0 +H1Q V1 O9 V 109.47 5.0 H1Q V "O5'" "C5'" 109.47 5.0 H1Q "O4'" "C1'" "C2'" 106.114 1.65 H1Q "O4'" "C1'" N9 108.577 1.50 @@ -227,22 +227,22 @@ H1Q N1 C6 N6 118.852 1.50 H1Q C6 N6 HN61 119.818 3.00 H1Q C6 N6 HN62 119.818 3.00 H1Q HN61 N6 HN62 120.363 3.00 -H1Q O6 V O7 109.435 2.647 -H1Q O6 V "O5'" 109.435 2.647 -H1Q O6 V O9 109.435 2.647 -H1Q O7 V "O5'" 109.435 2.647 -H1Q O7 V O9 109.435 2.647 -H1Q "O5'" V O9 109.435 2.647 -H1Q O2 V1 O3 90.478 6.018 -H1Q O2 V1 O5 119.941 9.227 -H1Q O2 V1 O9 90.478 6.018 -H1Q O2 V1 O4 119.941 9.227 -H1Q O3 V1 O5 90.478 6.018 -H1Q O3 V1 O9 165.064 6.072 -H1Q O3 V1 O4 90.478 6.018 -H1Q O5 V1 O9 90.478 6.018 -H1Q O5 V1 O4 119.941 9.227 -H1Q O9 V1 O4 90.478 6.018 +H1Q O9 V O6 109.44 2.65 +H1Q O9 V O7 109.44 2.65 +H1Q O9 V "O5'" 109.44 2.65 +H1Q O6 V O7 109.44 2.65 +H1Q O6 V "O5'" 109.44 2.65 +H1Q O7 V "O5'" 109.44 2.65 +H1Q O3 V1 O2 90.48 6.02 +H1Q O3 V1 O5 90.48 6.02 +H1Q O3 V1 O4 90.48 6.02 +H1Q O3 V1 O9 165.06 6.07 +H1Q O2 V1 O5 119.94 9.23 +H1Q O2 V1 O4 119.94 9.23 +H1Q O2 V1 O9 90.48 6.02 +H1Q O5 V1 O4 119.94 9.23 +H1Q O5 V1 O9 90.48 6.02 +H1Q O4 V1 O9 90.48 6.02 loop_ _chem_comp_tor.comp_id @@ -254,31 +254,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H1Q sp3_sp3_38 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 -H1Q sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 -H1Q sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 -H1Q const_13 N7 C8 N9 C4 0.000 0.0 1 -H1Q const_16 H8 C8 N9 "C1'" 0.000 0.0 1 -H1Q const_21 C5 C4 N9 C8 0.000 0.0 1 -H1Q const_24 N3 C4 N9 "C1'" 0.000 0.0 1 -H1Q const_17 N9 C8 N7 C5 0.000 0.0 1 -H1Q const_19 C4 C5 N7 C8 0.000 0.0 1 -H1Q const_sp2_sp2_1 N9 C4 C5 N7 0.000 0.0 1 -H1Q const_sp2_sp2_4 N3 C4 C5 C6 0.000 0.0 1 -H1Q const_25 C4 C5 C6 N1 0.000 0.0 1 -H1Q const_28 N7 C5 C6 N6 0.000 0.0 1 -H1Q sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -H1Q sp3_sp3_46 "C3'" "C2'" "O2'" H9 180.000 10.0 3 -H1Q const_sp2_sp2_5 C5 C4 N3 C2 0.000 0.0 1 -H1Q const_sp2_sp2_7 N1 C2 N3 C4 0.000 0.0 1 -H1Q const_sp2_sp2_9 N3 C2 N1 C6 0.000 0.0 1 -H1Q const_11 C5 C6 N1 C2 0.000 0.0 1 -H1Q sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 -H1Q sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 -H1Q sp3_sp3_11 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -H1Q sp3_sp3_34 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -H1Q sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -H1Q sp3_sp3_25 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +H1Q sp3_sp3_1 "O4'" "C1'" "C2'" "O2'" -60.000 10.0 3 +H1Q sp3_sp3_2 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +H1Q sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +H1Q const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +H1Q const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +H1Q const_2 N9 C8 N7 C5 0.000 0.0 1 +H1Q const_3 C4 C5 N7 C8 0.000 0.0 1 +H1Q const_4 N9 C4 C5 N7 0.000 0.0 1 +H1Q const_5 N7 C5 C6 N6 0.000 0.0 1 +H1Q sp3_sp3_3 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +H1Q sp3_sp3_4 "C3'" "C2'" "O2'" H9 180.000 10.0 3 +H1Q const_6 C5 C4 N3 C2 0.000 0.0 1 +H1Q const_7 N1 C2 N3 C4 0.000 0.0 1 +H1Q const_8 N3 C2 N1 C6 0.000 0.0 1 +H1Q const_9 N6 C6 N1 C2 180.000 0.0 1 +H1Q sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +H1Q sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +H1Q sp3_sp3_6 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +H1Q sp3_sp3_7 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +H1Q sp3_sp3_8 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -289,9 +284,9 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign H1Q chir_1 "C1'" "O4'" N9 "C2'" positive -H1Q chir_2 "C2'" "O2'" "C1'" "C3'" positive +H1Q chir_2 "C2'" "O2'" "C1'" "C3'" negative H1Q chir_3 "C3'" "O3'" "C4'" "C2'" positive -H1Q chir_4 "C4'" "O4'" "C3'" "C5'" positive +H1Q chir_4 "C4'" "O4'" "C3'" "C5'" negative loop_ _chem_comp_plane_atom.comp_id @@ -349,14 +344,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -H1Q acedrg 290 "dictionary generator" -H1Q acedrg_database 12 "data source" -H1Q rdkit 2019.09.1 "Chemoinformatics tool" -H1Q servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H1Q servalcat 0.4.62 'optimization tool' +H1Q acedrg 311 'dictionary generator' +H1Q 'acedrg_database' 12 'data source' +H1Q rdkit 2019.09.1 'Chemoinformatics tool' +H1Q servalcat 0.4.93 'optimization tool' +H1Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H1T.cif b/h/H1T.cif index 8bbf745a26..ed0564e24d 100644 --- a/h/H1T.cif +++ b/h/H1T.cif @@ -13,39 +13,40 @@ data_comp_H1T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H1T O10 O O -2.00 -62.026 -42.831 3.381 -H1T O11 O O -2.00 -65.917 -45.266 3.819 -H1T O12 O O -2.00 -60.819 -47.103 -0.113 -H1T O13 O O -2.00 -63.938 -41.064 3.936 -H1T O15 O O -2.00 -63.350 -47.892 0.129 -H1T O14 O O -2.00 -66.285 -44.743 1.235 -H1T O01 O O -2.00 -61.659 -43.103 9.064 -H1T O02 O O -2.00 -61.023 -44.942 10.754 -H1T O03 O O -2.00 -63.487 -44.466 10.767 -H1T O04 O O -2.00 -62.301 -45.829 8.583 -H1T O05 O O -2.00 -65.778 -45.907 9.373 -H1T O06 O O -2.00 -64.801 -45.979 6.663 -H1T O07 O O -2.00 -64.047 -43.815 8.409 -H1T O08 O O -2.00 -61.382 -49.683 0.221 -H1T O09 O O -2.00 -65.862 -48.001 1.535 -H1T O16 O O -2.00 -64.011 -45.856 2.057 -H1T O17 O O -2.00 -63.865 -43.394 5.221 -H1T O18 O O -2.00 -64.538 -43.314 2.647 -H1T O19 O O -2.00 -61.723 -47.975 2.234 -H1T O20 O O -2.00 -65.561 -41.332 7.023 -H1T V07 V V 0.00 -65.539 -44.800 7.898 -H1T V02 V V 0.00 -61.818 -48.163 0.618 -H1T V03 V V 0.00 -64.763 -46.797 0.640 -H1T V04 V V 0.00 -63.592 -42.651 3.796 -H1T V05 V V 0.00 -65.188 -44.795 2.440 -H1T V06 V V 0.00 -64.493 -42.849 6.884 -H1T V01 V V 0.00 -62.481 -44.462 9.472 +H1T O10 O10 O O -1 -62.001 -42.784 3.261 +H1T O11 O11 O O -1 -65.731 -45.326 4.001 +H1T O12 O12 O O -1 -60.823 -47.105 -0.114 +H1T O13 O13 O O -1 -63.904 -40.987 3.747 +H1T O15 O15 O O -2.00 -63.357 -47.887 0.114 +H1T O14 O14 O O -1 -66.351 -44.857 1.455 +H1T O01 O01 O O -1 -61.813 -43.112 8.981 +H1T O02 O02 O O -1 -61.003 -44.876 10.616 +H1T O03 O03 O O -1 -63.526 -44.588 10.714 +H1T O04 O04 O O -1 -62.304 -45.863 8.493 +H1T O05 O05 O O -1 -65.902 -45.936 9.381 +H1T O06 O06 O O -1 -64.777 -46.224 6.744 +H1T O07 O07 O O -2.00 -64.134 -43.913 8.340 +H1T O08 O08 O O -1 -61.393 -49.679 0.250 +H1T O09 O09 O O -1 -65.908 -47.912 1.454 +H1T O16 O16 O O -2.00 -63.971 -45.872 2.080 +H1T O17 O17 O O -2.00 -63.753 -43.196 5.223 +H1T O18 O18 O O -2.00 -64.539 -43.343 2.684 +H1T O19 O19 O O -1 -61.751 -47.943 2.236 +H1T O20 O20 O O -2.00 -65.659 -41.373 7.073 +H1T V07 V07 V V 0.00 -65.590 -44.954 7.833 +H1T V02 V02 V V 0.00 -61.831 -48.154 0.622 +H1T V03 V03 V V 0.00 -64.730 -46.739 0.620 +H1T V04 V04 V V 0.00 -63.549 -42.578 3.729 +H1T V05 V05 V V 0.00 -65.148 -44.849 2.555 +H1T V06 V06 V V 0.00 -64.509 -42.823 6.880 +H1T V01 V01 V V 0.00 -62.549 -44.518 9.399 loop_ _chem_comp_bond.comp_id @@ -88,11 +89,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -H1T acedrg 302 'dictionary generator' +H1T acedrg 311 'dictionary generator' H1T 'acedrg_database' 12 'data source' H1T rdkit 2019.09.1 'Chemoinformatics tool' -H1T servalcat 0.4.92 'optimization tool' -H1T metalCoord 0.1.51 'metal coordination analysis' +H1T metalCoord 0.1.63 'metal coordination analysis' +H1T servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -101,40 +102,40 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H1T O01 V01 O04 119.941 9.227 -H1T O01 V01 O07 90.478 6.018 -H1T O01 V01 O02 90.478 6.018 -H1T O01 V01 O03 119.941 9.227 -H1T O04 V01 O07 90.478 6.018 -H1T O04 V01 O02 90.478 6.018 -H1T O04 V01 O03 119.941 9.227 -H1T O07 V01 O02 165.064 6.072 -H1T O07 V01 O03 90.478 6.018 -H1T O02 V01 O03 90.478 6.018 -H1T O12 V02 O15 109.435 2.647 -H1T O12 V02 O08 109.435 2.647 -H1T O12 V02 O19 109.435 2.647 -H1T O15 V02 O08 109.435 2.647 -H1T O15 V02 O19 109.435 2.647 -H1T O08 V02 O19 109.435 2.647 -H1T O15 V03 O09 101.535 5.0 -H1T O15 V03 O16 101.532 5.0 -H1T O09 V03 O16 101.535 5.0 -H1T O10 V04 O18 109.435 2.647 -H1T O10 V04 O13 109.435 2.647 -H1T O10 V04 O17 109.435 2.647 -H1T O18 V04 O13 109.435 2.647 -H1T O18 V04 O17 109.435 2.647 -H1T O13 V04 O17 109.435 2.647 -H1T O11 V05 O14 109.435 2.647 -H1T O11 V05 O16 109.435 2.647 -H1T O11 V05 O18 109.435 2.647 -H1T O14 V05 O16 109.435 2.647 -H1T O14 V05 O18 109.435 2.647 -H1T O16 V05 O18 109.435 2.647 -H1T O07 V06 O17 120.001 5.0 -H1T O07 V06 O20 119.999 5.0 -H1T O17 V06 O20 120.001 5.0 -H1T O05 V07 O06 101.535 5.0 -H1T O05 V07 O07 101.535 5.0 -H1T O06 V07 O07 101.532 5.0 +H1T O01 V01 O02 90.48 6.02 +H1T O01 V01 O03 119.94 9.23 +H1T O01 V01 O04 119.94 9.23 +H1T O01 V01 O07 90.48 6.02 +H1T O02 V01 O03 90.48 6.02 +H1T O02 V01 O04 90.48 6.02 +H1T O02 V01 O07 165.06 6.07 +H1T O03 V01 O04 119.94 9.23 +H1T O03 V01 O07 90.48 6.02 +H1T O04 V01 O07 90.48 6.02 +H1T O12 V02 O15 109.44 2.65 +H1T O12 V02 O08 109.44 2.65 +H1T O12 V02 O19 109.44 2.65 +H1T O15 V02 O08 109.44 2.65 +H1T O15 V02 O19 109.44 2.65 +H1T O08 V02 O19 109.44 2.65 +H1T O15 V03 O09 101.54 5.0 +H1T O15 V03 O16 101.53 5.0 +H1T O09 V03 O16 101.54 5.0 +H1T O10 V04 O13 109.44 2.65 +H1T O10 V04 O17 109.44 2.65 +H1T O10 V04 O18 109.44 2.65 +H1T O13 V04 O17 109.44 2.65 +H1T O13 V04 O18 109.44 2.65 +H1T O17 V04 O18 109.44 2.65 +H1T O11 V05 O14 109.44 2.65 +H1T O11 V05 O16 109.44 2.65 +H1T O11 V05 O18 109.44 2.65 +H1T O14 V05 O16 109.44 2.65 +H1T O14 V05 O18 109.44 2.65 +H1T O16 V05 O18 109.44 2.65 +H1T O07 V06 O17 120.0 5.0 +H1T O07 V06 O20 120.0 5.0 +H1T O17 V06 O20 120.0 5.0 +H1T O05 V07 O06 101.54 5.0 +H1T O05 V07 O07 101.54 5.0 +H1T O06 V07 O07 101.53 5.0 diff --git a/h/H1W.cif b/h/H1W.cif index 9c27508dbd..c438c813ff 100644 --- a/h/H1W.cif +++ b/h/H1W.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level H1W H1W pentakis(oxidanyl)vanadium NON-POLYMER 10 5 . data_comp_H1W - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,17 +20,17 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H1W V01 V01 V V 5.00 -35.240 -26.561 -6.724 -H1W O09 O09 O O -1 -36.334 -27.088 -8.336 -H1W O10 O10 O O -1 -34.021 -25.596 -7.878 -H1W O11 O11 O O -1 -36.141 -27.390 -5.659 -H1W O12 O12 O O -1 -35.977 -25.155 -6.390 -H1W O15 O15 O O -1 -33.948 -26.281 -5.301 -H1W H1 H1 H H 0 -37.157 -26.831 -8.250 -H1W H2 H2 H H 0 -34.472 -25.061 -8.389 -H1W H3 H3 H H 0 -36.933 -27.528 -5.981 -H1W H4 H4 H H 0 -36.825 -25.205 -6.555 -H1W H5 H5 H H 0 -34.363 -26.061 -4.573 +H1W V01 V01 V V 5.00 -35.096 -26.639 -6.908 +H1W O09 O09 O O -1 -34.422 -27.407 -8.165 +H1W O10 O10 O O -1 -36.411 -26.284 -7.790 +H1W O11 O11 O O -1 -33.688 -27.350 -5.777 +H1W O12 O12 O O -1 -34.148 -25.390 -7.339 +H1W O15 O15 O O -1 -35.627 -25.780 -5.639 +H1W H1 H1 H H 0 -34.865 -28.131 -8.332 +H1W H2 H2 H H 0 -37.075 -26.773 -7.527 +H1W H3 H3 H H 0 -34.033 -27.654 -5.043 +H1W H4 H4 H H 0 -34.608 -24.694 -7.574 +H1W H5 H5 H H 0 -36.341 -26.151 -5.318 loop_ _chem_comp_acedrg.comp_id @@ -58,11 +57,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H1W O10 V01 SING n 1.94 0.15 1.94 0.15 -H1W O09 V01 SING n 1.94 0.15 1.94 0.15 -H1W O12 V01 SING n 1.62 0.03 1.62 0.03 -H1W V01 O11 SING n 1.62 0.03 1.62 0.03 -H1W V01 O15 SING n 1.94 0.15 1.94 0.15 +H1W O10 V01 SINGLE n 1.62 0.03 1.62 0.03 +H1W O09 V01 SINGLE n 1.62 0.03 1.62 0.03 +H1W O12 V01 SINGLE n 1.62 0.03 1.62 0.03 +H1W V01 O11 SINGLE n 1.94 0.15 1.94 0.15 +H1W V01 O15 SINGLE n 1.62 0.03 1.62 0.03 H1W O09 H1 SINGLE n 0.972 0.0180 0.866 0.0200 H1W O10 H2 SINGLE n 0.972 0.0180 0.866 0.0200 H1W O11 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -76,35 +75,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H1W V01 O10 H2 109.47 5.0 -H1W V01 O09 H1 109.47 5.0 -H1W V01 O12 H4 109.47 5.0 -H1W V01 O11 H3 109.47 5.0 -H1W V01 O15 H5 109.47 5.0 -H1W O09 V01 O10 89.646 7.986 -H1W O09 V01 O11 89.646 7.986 -H1W O09 V01 O15 167.611 8.927 -H1W O09 V01 O12 89.646 7.986 -H1W O10 V01 O11 168.529 10.065 -H1W O10 V01 O15 89.646 7.986 -H1W O10 V01 O12 89.646 7.986 -H1W O11 V01 O15 89.646 7.986 -H1W O11 V01 O12 89.646 7.986 -H1W O15 V01 O12 89.646 7.986 +H1W V01 O10 H2 109.47 5.0 +H1W V01 O09 H1 109.47 5.0 +H1W V01 O12 H4 109.47 5.0 +H1W V01 O11 H3 109.47 5.0 +H1W V01 O15 H5 109.47 5.0 +H1W O09 V01 O10 89.65 7.99 +H1W O09 V01 O11 89.65 7.99 +H1W O09 V01 O15 167.61 8.93 +H1W O09 V01 O12 89.65 7.99 +H1W O10 V01 O11 168.53 10.06 +H1W O10 V01 O15 89.65 7.99 +H1W O10 V01 O12 89.65 7.99 +H1W O11 V01 O15 89.65 7.99 +H1W O11 V01 O12 89.65 7.99 +H1W O15 V01 O12 89.65 7.99 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -H1W acedrg 289 "dictionary generator" -H1W acedrg_database 12 "data source" -H1W rdkit 2019.09.1 "Chemoinformatics tool" -H1W servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H1W servalcat 0.4.62 'optimization tool' +H1W acedrg 311 'dictionary generator' +H1W 'acedrg_database' 12 'data source' +H1W rdkit 2019.09.1 'Chemoinformatics tool' +H1W servalcat 0.4.93 'optimization tool' +H1W metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H57.cif b/h/H57.cif index 0da0744db3..10f4f078cc 100644 --- a/h/H57.cif +++ b/h/H57.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level H57 H57 (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene NON-POLYMER 48 22 . data_comp_H57 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H57 FE FE FE FE 4.00 35.137 10.227 60.627 -H57 OAP OAP O OH1 0 28.983 3.808 53.904 -H57 CAC CAC C CH1 0 28.882 3.768 55.325 -H57 CAB CAB C CH1 0 28.009 4.869 55.956 -H57 CAO CAO C CH3 0 26.669 5.188 55.310 -H57 NAA NAA N N31 0 28.899 6.050 55.922 -H57 CAE CAE C CH1 0 30.298 5.585 56.090 -H57 CAD CAD C CH1 0 30.238 4.046 55.987 -H57 OAQ OAQ O OH1 0 31.321 3.520 55.227 -H57 CAF CAF C CH2 0 30.947 6.126 57.369 -H57 CAG CAG C CH2 0 31.497 7.547 57.287 -H57 NAH NAH N N31 0 32.059 7.980 58.609 -H57 CAN CAN C CH2 0 33.077 9.043 58.558 -H57 CAJ CAJ C CR5 0 33.323 9.667 59.895 -H57 CAK CAK C CR15 0 33.593 8.987 61.088 -H57 CAL CAL C CR15 0 33.771 9.948 62.117 -H57 CAM CAM C CR15 -1 33.610 11.225 61.540 -H57 CAI CAI C CR15 0 33.334 11.041 60.161 -H57 CBJ CBJ C C1 0 36.528 9.747 59.207 -H57 CBI CBI C C1 0 36.872 9.089 60.399 -H57 CBM CBM C C1 -1 36.961 10.014 61.452 -H57 CBL CBL C CSP -2 36.794 11.373 60.794 -H57 CBK CBK C C1 0 36.588 11.121 59.482 -H57 H1 H1 H H 0 28.323 3.416 53.562 -H57 H2 H2 H H 0 28.557 2.876 55.606 -H57 H3 H3 H H 0 27.831 4.641 56.907 -H57 H4 H4 H H 0 26.224 5.890 55.815 -H57 H5 H5 H H 0 26.111 4.391 55.305 -H57 H6 H6 H H 0 26.812 5.488 54.395 -H57 H7 H7 H H 0 28.635 6.684 56.503 -H57 H9 H9 H H 0 30.799 5.929 55.306 -H57 H10 H10 H H 0 30.254 3.633 56.890 -H57 H11 H11 H H 0 32.030 3.558 55.679 -H57 H12 H12 H H 0 31.678 5.534 57.625 -H57 H251 H251 H H 0 30.283 6.093 58.081 -H57 H13 H13 H H 0 30.779 8.159 57.023 -H57 H26 H26 H H 0 32.196 7.580 56.598 -H57 H14 H14 H H 0 32.436 7.295 59.032 -H57 H15 H15 H H 0 32.795 9.733 57.933 -H57 H16 H16 H H 0 33.909 8.666 58.222 -H57 H17 H17 H H 0 33.645 8.050 61.183 -H57 H18 H18 H H 0 33.962 9.767 63.021 -H57 H19 H19 H H 0 33.673 12.050 61.989 -H57 H20 H20 H H 0 33.181 11.721 59.525 -H57 H21 H21 H H 0 36.344 9.346 58.373 -H57 H22 H22 H H 0 36.995 8.159 60.482 -H57 H23 H23 H H 0 37.501 9.751 62.194 -H57 H24 H24 H H 0 37.459 12.040 61.076 -H57 H25 H25 H H 0 36.475 11.804 58.839 +H57 FE FE FE FE 2.00 35.029 10.098 60.535 +H57 OAP OAP O OH1 0 29.275 4.202 53.517 +H57 CAC CAC C CH1 0 29.308 3.874 54.904 +H57 CAB CAB C CH1 0 28.231 4.557 55.767 +H57 CAO CAO C CH3 0 26.806 4.624 55.238 +H57 NAA NAA N N31 0 28.777 5.919 55.952 +H57 CAE CAE C CH1 0 30.258 5.832 55.984 +H57 CAD CAD C CH1 0 30.594 4.384 55.567 +H57 OAQ OAQ O OH1 0 31.707 4.328 54.680 +H57 CAF CAF C CH2 0 30.853 6.273 57.326 +H57 CAG CAG C CH2 0 30.733 7.762 57.666 +H57 NAH NAH N N31 0 31.570 8.120 58.866 +H57 CAN CAN C CH2 0 32.922 8.680 58.673 +H57 CAJ CAJ C CR5 0 33.213 9.726 59.701 +H57 CAK CAK C CR15 0 33.149 9.554 61.089 +H57 CAL CAL C CR15 0 33.504 10.782 61.705 +H57 CAM CAM C CR15 -1 33.785 11.709 60.679 +H57 CAI CAI C CR15 0 33.602 11.045 59.439 +H57 CBJ CBJ C CR15 0 36.358 8.778 59.729 +H57 CBI CBI C CR15 0 36.305 8.625 61.133 +H57 CBM CBM C CR15 0 36.669 9.856 61.721 +H57 CBL CBL C CR15 -1 36.947 10.771 60.681 +H57 CBK CBK C CR15 0 36.755 10.105 59.450 +H57 H1 H1 H H 0 28.714 3.716 53.124 +H57 H2 H2 H H 0 29.251 2.891 55.010 +H57 H3 H3 H H 0 28.195 4.115 56.656 +H57 H4 H4 H H 0 26.241 5.084 55.884 +H57 H5 H5 H H 0 26.467 3.723 55.098 +H57 H6 H6 H H 0 26.793 5.110 54.395 +H57 H7 H7 H H 0 28.395 6.324 56.657 +H57 H9 H9 H H 0 30.587 6.443 55.276 +H57 H10 H10 H H 0 30.796 3.826 56.365 +H57 H11 H11 H H 0 32.418 4.471 55.108 +H57 H12 H12 H H 0 31.797 6.034 57.341 +H57 H251 H251 H H 0 30.411 5.762 58.028 +H57 H13 H13 H H 0 29.795 7.970 57.856 +H57 H26 H26 H H 0 31.009 8.298 56.892 +H57 H14 H14 H H 0 31.648 7.423 59.421 +H57 H15 H15 H H 0 33.000 9.071 57.785 +H57 H16 H16 H H 0 33.579 7.965 58.740 +H57 H17 H17 H H 0 32.912 8.755 61.529 +H57 H18 H18 H H 0 33.541 10.949 62.631 +H57 H19 H19 H H 0 34.044 12.606 60.796 +H57 H20 H20 H H 0 33.721 11.418 58.581 +H57 H21 H21 H H 0 36.162 8.114 59.092 +H57 H22 H22 H H 0 36.068 7.840 61.594 +H57 H23 H23 H H 0 36.718 10.036 62.643 +H57 H24 H24 H H 0 37.214 11.667 60.789 +H57 H25 H25 H H 0 36.870 10.479 58.594 loop_ _chem_comp_acedrg.comp_id @@ -92,11 +91,11 @@ H57 CAK C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} H57 CAL C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} H57 CAM C[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>} H57 CAI C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} -H57 CBJ C(CCH)2(H) -H57 CBI C(CCH)(CH)(H) -H57 CBM C(CCH)(H) -H57 CBL C(CCH)(H) -H57 CBK C(CCH)(CH)(H) +H57 CBJ C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 CBI C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 CBM C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 CBL C[5a](C[5a]C[5a]H)2(H){2|H<1>} +H57 CBK C[5a](C[5a]C[5a]H)2(H){2|H<1>} H57 H1 H(OC[5]) H57 H2 H(C[5]C[5]2O) H57 H3 H(C[5]C[5]N[5]C) @@ -118,11 +117,11 @@ H57 H17 H(C[5a]C[5a]2) H57 H18 H(C[5a]C[5a]2) H57 H19 H(C[5a]C[5a]2) H57 H20 H(C[5a]C[5a]2) -H57 H21 H(CCC) -H57 H22 H(CCC) -H57 H23 H(CC) -H57 H24 H(CC) -H57 H25 H(CCC) +H57 H21 H(C[5a]C[5a]2) +H57 H22 H(C[5a]C[5a]2) +H57 H23 H(C[5a]C[5a]2) +H57 H24 H(C[5a]C[5a]2) +H57 H25 H(C[5a]C[5a]2) loop_ _chem_comp_bond.comp_id @@ -134,16 +133,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H57 CBI FE SING n 2.04 0.02 2.04 0.02 -H57 CBJ FE SING n 2.04 0.02 2.04 0.02 -H57 CBK FE SING n 2.04 0.02 2.04 0.02 -H57 CBL FE SING n 2.04 0.02 2.04 0.02 -H57 CBM FE SING n 2.04 0.02 2.04 0.02 -H57 FE CAI SING n 2.04 0.02 2.04 0.02 -H57 FE CAJ SING n 2.04 0.02 2.04 0.02 -H57 FE CAK SING n 2.04 0.02 2.04 0.02 -H57 FE CAL SING n 2.04 0.02 2.04 0.02 -H57 FE CAM SING n 2.04 0.02 2.04 0.02 +H57 CBI FE SINGLE n 2.04 0.02 2.04 0.02 +H57 CBJ FE SINGLE n 2.04 0.02 2.04 0.02 +H57 CBK FE SINGLE n 2.04 0.02 2.04 0.02 +H57 CBL FE SINGLE n 2.04 0.02 2.04 0.02 +H57 CBM FE SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAI SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAJ SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAK SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAL SINGLE n 2.04 0.02 2.04 0.02 +H57 FE CAM SINGLE n 2.04 0.02 2.04 0.02 H57 OAP CAC SINGLE n 1.422 0.0100 1.422 0.0100 H57 CAC CAD SINGLE n 1.531 0.0122 1.531 0.0122 H57 CAC CAB SINGLE n 1.533 0.0123 1.533 0.0123 @@ -162,10 +161,11 @@ H57 CAK CAL DOUBLE y 1.423 0.0200 1.423 0.0200 H57 CAL CAM SINGLE y 1.411 0.0182 1.411 0.0182 H57 CAJ CAI DOUBLE y 1.383 0.0200 1.383 0.0200 H57 CAM CAI SINGLE y 1.423 0.0200 1.423 0.0200 -H57 CBJ CBI SINGLE n 1.394 0.0200 1.394 0.0200 -H57 CBI CBM DOUBLE n 1.428 0.0200 1.428 0.0200 -H57 CBL CBK SINGLE n 1.339 0.0200 1.339 0.0200 -H57 CBJ CBK DOUBLE n 1.394 0.0200 1.394 0.0200 +H57 CBJ CBI SINGLE y 1.411 0.0182 1.411 0.0182 +H57 CBI CBM DOUBLE y 1.411 0.0182 1.411 0.0182 +H57 CBM CBL SINGLE y 1.411 0.0182 1.411 0.0182 +H57 CBL CBK SINGLE y 1.411 0.0182 1.411 0.0182 +H57 CBJ CBK DOUBLE y 1.411 0.0182 1.411 0.0182 H57 OAP H1 SINGLE n 0.972 0.0180 0.839 0.0200 H57 CAC H2 SINGLE n 1.092 0.0100 0.990 0.0188 H57 CAB H3 SINGLE n 1.092 0.0100 0.991 0.0163 @@ -187,11 +187,11 @@ H57 CAK H17 SINGLE n 1.085 0.0150 0.943 0.0157 H57 CAL H18 SINGLE n 1.085 0.0150 0.941 0.0156 H57 CAM H19 SINGLE n 1.085 0.0150 0.941 0.0156 H57 CAI H20 SINGLE n 1.085 0.0150 0.943 0.0157 -H57 CBJ H21 SINGLE n 1.085 0.0150 0.944 0.0200 -H57 CBI H22 SINGLE n 1.085 0.0150 0.941 0.0200 -H57 CBM H23 SINGLE n 1.085 0.0150 0.943 0.0200 -H57 CBL H24 SINGLE n 1.044 0.0220 0.965 0.0200 -H57 CBK H25 SINGLE n 1.085 0.0150 0.945 0.0106 +H57 CBJ H21 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CBI H22 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CBM H23 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CBL H24 SINGLE n 1.085 0.0150 0.941 0.0156 +H57 CBK H25 SINGLE n 1.085 0.0150 0.941 0.0156 loop_ _chem_comp_angle.comp_id @@ -200,10 +200,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -H57 FE CBL H24 180.00 5.0 -H57 FE CBL CBK 180.00 5.0 -H57 FE CBM CBI 180.00 5.0 -H57 FE CBM H23 180.00 5.0 H57 CAC OAP H1 108.554 2.58 H57 OAP CAC CAD 111.626 3.00 H57 OAP CAC CAB 111.517 3.00 @@ -275,62 +271,66 @@ H57 CAI CAM H19 126.008 2.30 H57 CAJ CAI CAM 108.227 1.50 H57 CAJ CAI H20 125.345 2.86 H57 CAM CAI H20 126.428 2.30 -H57 CBI CBJ CBK 115.767 3.00 -H57 CBI CBJ H21 122.116 3.00 -H57 CBK CBJ H21 122.116 3.00 -H57 CBJ CBI CBM 122.503 3.00 -H57 CBJ CBI H22 118.530 3.00 -H57 CBM CBI H22 118.967 3.00 -H57 CBI CBM H23 120.000 3.00 -H57 CBK CBL H24 128.560 3.00 -H57 CBL CBK CBJ 126.113 3.00 -H57 CBL CBK H25 116.074 3.00 -H57 CBJ CBK H25 117.812 3.00 -H57 CAL FE CAM 40.582 0.814 -H57 CAL FE CAI 68.261 0.889 -H57 CAL FE CBI 123.303 5.629 -H57 CAL FE CBM 108.233 2.569 -H57 CAL FE CBL 123.303 5.629 -H57 CAL FE CBK 158.842 7.406 -H57 CAL FE CAJ 68.261 0.889 -H57 CAL FE CAK 40.582 0.814 -H57 CAL FE CBJ 158.842 7.406 -H57 CAM FE CAI 40.582 0.814 -H57 CAM FE CBI 158.842 7.406 -H57 CAM FE CBM 123.303 5.629 -H57 CAM FE CBL 108.233 2.569 -H57 CAM FE CBK 123.303 5.629 -H57 CAM FE CAJ 68.261 0.889 -H57 CAM FE CAK 68.261 0.889 -H57 CAM FE CBJ 158.842 7.406 -H57 CAI FE CBI 158.842 7.406 -H57 CAI FE CBM 158.842 7.406 -H57 CAI FE CBL 123.303 5.629 -H57 CAI FE CBK 108.233 2.569 -H57 CAI FE CAJ 40.582 0.814 -H57 CAI FE CAK 68.261 0.889 -H57 CAI FE CBJ 123.303 5.629 -H57 CBI FE CBM 40.582 0.814 -H57 CBI FE CBL 68.261 0.889 -H57 CBI FE CBK 68.261 0.889 -H57 CBI FE CAJ 123.303 5.629 -H57 CBI FE CAK 108.233 2.569 -H57 CBI FE CBJ 40.582 0.814 -H57 CBM FE CBL 40.582 0.814 -H57 CBM FE CBK 68.261 0.889 -H57 CBM FE CAJ 158.842 7.406 -H57 CBM FE CAK 123.303 5.629 -H57 CBM FE CBJ 68.261 0.889 -H57 CBL FE CBK 40.582 0.814 -H57 CBL FE CAJ 158.842 7.406 -H57 CBL FE CAK 158.842 7.406 -H57 CBL FE CBJ 68.261 0.889 -H57 CBK FE CAJ 123.303 5.629 -H57 CBK FE CAK 158.842 7.406 -H57 CBK FE CBJ 40.582 0.814 -H57 CAJ FE CAK 40.582 0.814 -H57 CAJ FE CBJ 108.233 2.569 -H57 CAK FE CBJ 123.303 5.629 +H57 CBI CBJ CBK 108.000 1.50 +H57 CBI CBJ H21 126.000 2.30 +H57 CBK CBJ H21 126.000 2.30 +H57 CBJ CBI CBM 108.000 1.50 +H57 CBJ CBI H22 126.000 2.30 +H57 CBM CBI H22 126.000 2.30 +H57 CBI CBM CBL 108.000 1.50 +H57 CBI CBM H23 126.000 2.30 +H57 CBL CBM H23 126.000 2.30 +H57 CBM CBL CBK 108.000 1.50 +H57 CBM CBL H24 126.000 2.30 +H57 CBK CBL H24 126.000 2.30 +H57 CBL CBK CBJ 108.000 1.50 +H57 CBL CBK H25 126.000 2.30 +H57 CBJ CBK H25 126.000 2.30 +H57 CAL FE CAM 40.59 0.77 +H57 CAL FE CAI 68.27 0.86 +H57 CAL FE CBI 123.29 5.68 +H57 CAL FE CBM 108.22 2.67 +H57 CAL FE CBL 123.29 5.68 +H57 CAL FE CBK 158.82 7.44 +H57 CAL FE CAJ 68.27 0.86 +H57 CAL FE CAK 40.59 0.77 +H57 CAL FE CBJ 158.82 7.44 +H57 CAM FE CAI 40.59 0.77 +H57 CAM FE CBI 158.82 7.44 +H57 CAM FE CBM 123.29 5.68 +H57 CAM FE CBL 108.22 2.67 +H57 CAM FE CBK 123.29 5.68 +H57 CAM FE CAJ 68.27 0.86 +H57 CAM FE CAK 68.27 0.86 +H57 CAM FE CBJ 158.82 7.44 +H57 CAI FE CBI 158.82 7.44 +H57 CAI FE CBM 158.82 7.44 +H57 CAI FE CBL 123.29 5.68 +H57 CAI FE CBK 108.22 2.67 +H57 CAI FE CAJ 40.59 0.77 +H57 CAI FE CAK 68.27 0.86 +H57 CAI FE CBJ 123.29 5.68 +H57 CBI FE CBM 40.59 0.77 +H57 CBI FE CBL 68.27 0.86 +H57 CBI FE CBK 68.27 0.86 +H57 CBI FE CAJ 123.29 5.68 +H57 CBI FE CAK 108.22 2.67 +H57 CBI FE CBJ 40.59 0.77 +H57 CBM FE CBL 40.59 0.77 +H57 CBM FE CBK 68.27 0.86 +H57 CBM FE CAJ 158.82 7.44 +H57 CBM FE CAK 123.29 5.68 +H57 CBM FE CBJ 68.27 0.86 +H57 CBL FE CBK 40.59 0.77 +H57 CBL FE CAJ 158.82 7.44 +H57 CBL FE CAK 158.82 7.44 +H57 CBL FE CBJ 68.27 0.86 +H57 CBK FE CAJ 123.29 5.68 +H57 CBK FE CAK 158.82 7.44 +H57 CBK FE CBJ 40.59 0.77 +H57 CAJ FE CAK 40.59 0.77 +H57 CAJ FE CBJ 108.22 2.67 +H57 CAK FE CBJ 123.29 5.68 loop_ _chem_comp_tor.comp_id @@ -342,35 +342,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H57 sp3_sp3_31 CAD CAC OAP H1 180.000 10.0 3 -H57 sp3_sp3_80 CAJ CAN NAH CAG -60.000 10.0 3 -H57 sp2_sp3_2 CAK CAJ CAN NAH -90.000 20.0 6 -H57 const_sp2_sp2_1 CAI CAJ CAK CAL 0.000 0.0 1 -H57 const_sp2_sp2_4 CAN CAJ CAK H17 0.000 0.0 1 -H57 const_17 CAM CAI CAJ CAK 0.000 0.0 1 -H57 const_20 H20 CAI CAJ CAN 0.000 0.0 1 -H57 const_sp2_sp2_5 CAJ CAK CAL CAM 0.000 0.0 1 -H57 const_sp2_sp2_8 H17 CAK CAL H18 0.000 0.0 1 -H57 const_sp2_sp2_9 CAK CAL CAM CAI 0.000 0.0 1 -H57 const_12 H18 CAL CAM H19 0.000 0.0 1 -H57 const_13 CAJ CAI CAM CAL 0.000 0.0 1 -H57 const_16 H20 CAI CAM H19 0.000 0.0 1 -H57 sp2_sp2_21 CBM CBI CBJ CBK 180.000 5.0 2 -H57 sp2_sp2_24 H22 CBI CBJ H21 180.000 5.0 2 -H57 sp2_sp2_27 CBI CBJ CBK CBL 180.000 5.0 2 -H57 sp2_sp2_30 H21 CBJ CBK H25 180.000 5.0 2 -H57 sp2_sp2_25 CBJ CBI CBM H23 180.000 5.0 2 -H57 sp3_sp3_38 CAO CAB CAC OAP 180.000 10.0 3 -H57 sp3_sp3_5 OAP CAC CAD OAQ 60.000 10.0 3 -H57 other_tor_1 H24 CBL CBK CBJ 90.000 20.0 1 -H57 sp3_sp3_43 CAC CAB CAO H4 180.000 10.0 3 -H57 sp3_sp3_27 CAO CAB NAA CAE 180.000 10.0 3 -H57 sp3_sp3_21 CAF CAE NAA CAB -60.000 10.0 3 -H57 sp3_sp3_14 OAQ CAD CAE CAF -60.000 10.0 3 -H57 sp3_sp3_52 NAA CAE CAF CAG 180.000 10.0 3 -H57 sp3_sp3_61 CAC CAD OAQ H11 180.000 10.0 3 -H57 sp3_sp3_64 CAE CAF CAG NAH 180.000 10.0 3 -H57 sp3_sp3_73 CAF CAG NAH CAN 180.000 10.0 3 +H57 sp3_sp3_1 CAD CAC OAP H1 180.000 10.0 3 +H57 sp3_sp3_2 CAJ CAN NAH CAG -60.000 10.0 3 +H57 sp2_sp3_1 CAK CAJ CAN NAH -90.000 20.0 6 +H57 const_0 CAN CAJ CAK CAL 180.000 0.0 1 +H57 const_1 CAM CAI CAJ CAN 180.000 0.0 1 +H57 const_2 CAJ CAK CAL CAM 0.000 0.0 1 +H57 const_3 CAK CAL CAM CAI 0.000 0.0 1 +H57 const_4 CAJ CAI CAM CAL 0.000 0.0 1 +H57 const_5 CBM CBI CBJ CBK 0.000 0.0 1 +H57 const_6 CBI CBJ CBK CBL 0.000 0.0 1 +H57 const_7 CBJ CBI CBM CBL 0.000 0.0 1 +H57 const_8 CBK CBL CBM CBI 0.000 0.0 1 +H57 sp3_sp3_3 CAO CAB CAC OAP 180.000 10.0 3 +H57 sp3_sp3_4 OAP CAC CAD OAQ 60.000 10.0 3 +H57 const_9 CBJ CBK CBL CBM 0.000 0.0 1 +H57 sp3_sp3_5 CAC CAB CAO H4 180.000 10.0 3 +H57 sp3_sp3_6 CAO CAB NAA CAE 180.000 10.0 3 +H57 sp3_sp3_7 CAF CAE NAA CAB -60.000 10.0 3 +H57 sp3_sp3_8 OAQ CAD CAE CAF -60.000 10.0 3 +H57 sp3_sp3_9 NAA CAE CAF CAG 180.000 10.0 3 +H57 sp3_sp3_10 CAC CAD OAQ H11 180.000 10.0 3 +H57 sp3_sp3_11 CAE CAF CAG NAH 180.000 10.0 3 +H57 sp3_sp3_12 CAF CAG NAH CAN 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -382,9 +376,9 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign H57 chir_1 CAC OAP CAD CAB negative H57 chir_2 CAB NAA CAC CAO positive -H57 chir_3 CAE NAA CAD CAF positive -H57 chir_4 CAD OAQ CAC CAE positive -H57 chir_5 NAA CAE CAB H7 both +H57 chir_3 NAA CAE CAB H7 both +H57 chir_4 CAE NAA CAD CAF positive +H57 chir_5 CAD OAQ CAC CAE positive H57 chir_6 NAH CAN CAG H14 both loop_ @@ -405,15 +399,13 @@ H57 plan-1 H20 0.020 H57 plan-2 CBI 0.020 H57 plan-2 CBJ 0.020 H57 plan-2 CBK 0.020 +H57 plan-2 CBL 0.020 +H57 plan-2 CBM 0.020 H57 plan-2 H21 0.020 -H57 plan-3 CBI 0.020 -H57 plan-3 CBJ 0.020 -H57 plan-3 CBM 0.020 -H57 plan-3 H22 0.020 -H57 plan-4 CBJ 0.020 -H57 plan-4 CBK 0.020 -H57 plan-4 CBL 0.020 -H57 plan-4 H25 0.020 +H57 plan-2 H22 0.020 +H57 plan-2 H23 0.020 +H57 plan-2 H24 0.020 +H57 plan-2 H25 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -425,25 +417,24 @@ H57 ring-1 CAK YES H57 ring-1 CAL YES H57 ring-1 CAM YES H57 ring-1 CAI YES -H57 ring-2 CAC NO -H57 ring-2 CAB NO -H57 ring-2 NAA NO -H57 ring-2 CAE NO -H57 ring-2 CAD NO +H57 ring-2 CBJ YES +H57 ring-2 CBI YES +H57 ring-2 CBM YES +H57 ring-2 CBL YES +H57 ring-2 CBK YES +H57 ring-3 CAC NO +H57 ring-3 CAB NO +H57 ring-3 NAA NO +H57 ring-3 CAE NO +H57 ring-3 CAD NO loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -H57 acedrg 290 "dictionary generator" -H57 acedrg_database 12 "data source" -H57 rdkit 2019.09.1 "Chemoinformatics tool" -H57 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H57 servalcat 0.4.62 'optimization tool' +H57 acedrg 311 'dictionary generator' +H57 'acedrg_database' 12 'data source' +H57 rdkit 2019.09.1 'Chemoinformatics tool' +H57 servalcat 0.4.93 'optimization tool' +H57 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H58.cif b/h/H58.cif index 52c01064bb..c69c7ed16d 100644 --- a/h/H58.cif +++ b/h/H58.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level H58 H58 (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene NON-POLYMER 54 24 . data_comp_H58 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,61 +20,61 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H58 FE FE FE FE 2.00 -17.393 2.455 8.757 -H58 OAP OAP O OH1 0 -6.117 3.980 3.335 -H58 CAC CAC C CH1 0 -6.454 4.435 4.644 -H58 CAB CAB C CH1 0 -6.248 3.407 5.772 -H58 CAO CAO C CH3 0 -4.974 2.575 5.774 -H58 NAA NAA N N31 0 -7.435 2.534 5.645 -H58 CAE CAE C CH1 0 -8.569 3.351 5.144 -H58 CAD CAD C CH1 0 -7.957 4.719 4.764 -H58 OAQ OAQ O OH1 0 -8.501 5.230 3.552 -H58 CAF CAF C CH2 0 -9.752 3.401 6.123 -H58 CAG CAG C CH2 0 -11.137 3.351 5.503 -H58 NAH NAH N N31 0 -12.141 3.214 6.576 -H58 CAN CAN C CH2 0 -14.867 0.750 7.839 -H58 CAQ CAQ C CH2 0 -13.825 1.879 7.823 -H58 CAP CAP C CH2 0 -13.165 2.161 6.476 -H58 CAJ CAJ C CR5 0 -16.051 0.920 8.757 -H58 CAK CAK C CR15 0 -16.100 1.519 10.025 -H58 CAL CAL C CR15 -1 -17.430 1.421 10.512 -H58 CAM CAM C CR15 0 -18.194 0.752 9.535 -H58 CAI CAI C CR15 0 -17.331 0.444 8.452 -H58 CBJ CBJ C CR15 0 -16.852 4.417 8.627 -H58 CBI CBI C CR15 0 -18.169 4.304 9.126 -H58 CBM CBM C CR15 0 -18.946 3.632 8.157 -H58 CBL CBL C CR15 0 -18.111 3.329 7.060 -H58 CBK CBK C CR15 -1 -16.818 3.816 7.349 -H58 H1 H1 H H 0 -5.292 4.073 3.207 -H58 H2 H2 H H 0 -5.947 5.261 4.844 -H58 H3 H3 H H 0 -6.299 3.871 6.650 -H58 H4 H4 H H 0 -4.983 1.968 6.534 -H58 H5 H5 H H 0 -4.202 3.162 5.838 -H58 H6 H6 H H 0 -4.921 2.060 4.950 -H58 H7 H7 H H 0 -7.584 2.074 6.403 -H58 H9 H9 H H 0 -8.860 2.899 4.310 -H58 H10 H10 H H 0 -8.107 5.387 5.484 -H58 H11 H11 H H 0 -9.282 5.512 3.690 -H58 H12 H12 H H 0 -9.692 4.210 6.664 -H58 H13 H13 H H 0 -9.674 2.646 6.733 -H58 H14 H14 H H 0 -11.189 2.593 4.880 -H58 H15 H15 H H 0 -11.297 4.174 4.998 -H58 H16 H16 H H 0 -12.564 4.039 6.661 -H58 H18 H18 H H 0 -14.410 -0.078 8.078 -H58 H291 H291 H H 0 -15.202 0.620 6.931 -H58 H19 H19 H H 0 -13.125 1.654 8.474 -H58 H301 H301 H H 0 -14.259 2.702 8.136 -H58 H20 H20 H H 0 -12.755 1.336 6.139 -H58 H21 H21 H H 0 -13.848 2.440 5.832 -H58 H22 H22 H H 0 -15.372 1.917 10.473 -H58 H23 H23 H H 0 -17.745 1.747 11.337 -H58 H24 H24 H H 0 -19.113 0.553 9.588 -H58 H25 H25 H H 0 -17.569 -0.005 7.657 -H58 H26 H26 H H 0 -16.126 4.823 9.067 -H58 H27 H27 H H 0 -18.474 4.620 9.958 -H58 H28 H28 H H 0 -19.860 3.421 8.231 -H58 H29 H29 H H 0 -18.371 2.883 6.273 -H58 H30 H30 H H 0 -16.065 3.750 6.789 +H58 FE FE FE FE 2.00 -17.422 2.379 8.577 +H58 OAP OAP O OH1 0 -6.555 4.057 2.957 +H58 CAC CAC C CH1 0 -6.583 4.442 4.329 +H58 CAB CAB C CH1 0 -6.264 3.322 5.336 +H58 CAO CAO C CH3 0 -5.113 2.376 5.028 +H58 NAA NAA N N31 0 -7.535 2.572 5.428 +H58 CAE CAE C CH1 0 -8.658 3.512 5.182 +H58 CAD CAD C CH1 0 -7.998 4.846 4.766 +H58 OAQ OAQ O OH1 0 -8.711 5.494 3.718 +H58 CAF CAF C CH2 0 -9.637 3.592 6.363 +H58 CAG CAG C CH2 0 -11.101 3.879 6.036 +H58 NAH NAH N N31 0 -11.966 3.411 7.139 +H58 CAN CAN C CH2 0 -14.777 0.788 7.801 +H58 CAQ CAQ C CH2 0 -13.735 1.883 8.081 +H58 CAP CAP C CH2 0 -12.732 2.165 6.955 +H58 CAJ CAJ C CR5 0 -16.066 0.856 8.579 +H58 CAK CAK C CR15 0 -16.281 1.314 9.888 +H58 CAL CAL C CR15 -1 -17.659 1.161 10.193 +H58 CAM CAM C CR15 0 -18.287 0.600 9.063 +H58 CAI CAI C CR15 0 -17.291 0.413 8.068 +H58 CBJ CBJ C CR15 0 -16.893 4.343 8.721 +H58 CBI CBI C CR15 0 -18.258 4.179 9.043 +H58 CBM CBM C CR15 0 -18.906 3.614 7.921 +H58 CBL CBL C CR15 0 -17.941 3.428 6.907 +H58 CBK CBK C CR15 -1 -16.697 3.879 7.401 +H58 H1 H1 H H 0 -5.766 4.089 2.670 +H58 H2 H2 H H 0 -5.967 5.205 4.467 +H58 H3 H3 H H 0 -6.084 3.726 6.227 +H58 H4 H4 H H 0 -5.030 1.720 5.742 +H58 H5 H5 H H 0 -4.285 2.882 4.957 +H58 H6 H6 H H 0 -5.284 1.917 4.187 +H58 H7 H7 H H 0 -7.578 2.101 6.192 +H58 H9 H9 H H 0 -9.135 3.141 4.395 +H58 H10 H10 H H 0 -7.938 5.466 5.539 +H58 H11 H11 H H 0 -9.418 5.832 4.024 +H58 H12 H12 H H 0 -9.326 4.274 6.986 +H58 H13 H13 H H 0 -9.601 2.740 6.834 +H58 H14 H14 H H 0 -11.346 3.434 5.196 +H58 H15 H15 H H 0 -11.217 4.844 5.911 +H58 H16 H16 H H 0 -12.540 4.116 7.342 +H58 H18 H18 H H 0 -14.359 -0.076 7.970 +H58 H291 H291 H H 0 -14.994 0.803 6.849 +H58 H19 H19 H H 0 -13.237 1.626 8.887 +H58 H301 H301 H H 0 -14.216 2.713 8.289 +H58 H20 H20 H H 0 -12.104 1.416 6.895 +H58 H21 H21 H H 0 -13.212 2.211 6.101 +H58 H22 H22 H H 0 -15.621 1.663 10.464 +H58 H23 H23 H H 0 -18.078 1.396 11.002 +H58 H24 H24 H H 0 -19.201 0.394 8.980 +H58 H25 H25 H H 0 -17.423 0.052 7.207 +H58 H26 H26 H H 0 -16.230 4.698 9.287 +H58 H27 H27 H H 0 -18.665 4.406 9.860 +H58 H28 H28 H H 0 -19.820 3.399 7.861 +H58 H29 H29 H H 0 -18.099 3.068 6.052 +H58 H30 H30 H H 0 -15.881 3.871 6.933 loop_ _chem_comp_acedrg.comp_id @@ -146,16 +145,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H58 FE CAI SING n 2.04 0.02 2.04 0.02 -H58 FE CAJ SING n 2.04 0.02 2.04 0.02 -H58 FE CAK SING n 2.04 0.02 2.04 0.02 -H58 FE CAL SING n 2.04 0.02 2.04 0.02 -H58 FE CAM SING n 2.04 0.02 2.04 0.02 -H58 FE CBI SING n 2.04 0.02 2.04 0.02 -H58 FE CBJ SING n 2.04 0.02 2.04 0.02 -H58 FE CBK SING n 2.04 0.02 2.04 0.02 -H58 FE CBL SING n 2.04 0.02 2.04 0.02 -H58 FE CBM SING n 2.04 0.02 2.04 0.02 +H58 FE CAI SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CAJ SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CAK SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CAL SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CAM SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBI SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBJ SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBK SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBL SINGLE n 2.04 0.02 2.04 0.02 +H58 FE CBM SINGLE n 2.04 0.02 2.04 0.02 H58 OAP CAC SINGLE n 1.422 0.0100 1.422 0.0100 H58 CAC CAD SINGLE n 1.531 0.0122 1.531 0.0122 H58 CAC CAB SINGLE n 1.533 0.0123 1.533 0.0123 @@ -317,51 +316,51 @@ H58 CBK CBL H29 126.000 2.30 H58 CBL CBK CBJ 108.000 1.50 H58 CBL CBK H30 126.000 2.30 H58 CBJ CBK H30 126.000 2.30 -H58 CAJ FE CAK 40.583 0.912 -H58 CAJ FE CAL 68.262 0.962 -H58 CAJ FE CAM 68.262 0.962 -H58 CAJ FE CAI 40.583 0.912 -H58 CAJ FE CBJ 123.309 5.688 -H58 CAJ FE CBI 158.847 7.507 -H58 CAJ FE CBK 108.244 2.601 -H58 CAJ FE CBM 158.847 7.507 -H58 CAJ FE CBL 123.309 5.688 -H58 CAK FE CAL 40.583 0.912 -H58 CAK FE CAM 68.262 0.962 -H58 CAK FE CAI 68.262 0.962 -H58 CAK FE CBJ 108.244 2.601 -H58 CAK FE CBI 123.309 5.688 -H58 CAK FE CBK 123.309 5.688 -H58 CAK FE CBM 158.847 7.507 -H58 CAK FE CBL 158.847 7.507 -H58 CAL FE CAM 40.583 0.912 -H58 CAL FE CAI 68.262 0.962 -H58 CAL FE CBJ 123.309 5.688 -H58 CAL FE CBI 108.244 2.601 -H58 CAL FE CBK 158.847 7.507 -H58 CAL FE CBM 123.309 5.688 -H58 CAL FE CBL 158.847 7.507 -H58 CAM FE CAI 40.583 0.912 -H58 CAM FE CBJ 158.847 7.507 -H58 CAM FE CBI 123.309 5.688 -H58 CAM FE CBK 158.847 7.507 -H58 CAM FE CBM 108.244 2.601 -H58 CAM FE CBL 123.309 5.688 -H58 CAI FE CBJ 158.847 7.507 -H58 CAI FE CBI 158.847 7.507 -H58 CAI FE CBK 123.309 5.688 -H58 CAI FE CBM 123.309 5.688 -H58 CAI FE CBL 108.244 2.601 -H58 CBJ FE CBI 40.583 0.912 -H58 CBJ FE CBK 40.583 0.912 -H58 CBJ FE CBM 68.262 0.962 -H58 CBJ FE CBL 68.262 0.962 -H58 CBI FE CBK 68.262 0.962 -H58 CBI FE CBM 40.583 0.912 -H58 CBI FE CBL 68.262 0.962 -H58 CBK FE CBM 68.262 0.962 -H58 CBK FE CBL 40.583 0.912 -H58 CBM FE CBL 40.583 0.912 +H58 CAJ FE CAK 40.59 0.97 +H58 CAJ FE CAL 68.28 0.98 +H58 CAJ FE CAM 68.28 0.98 +H58 CAJ FE CAI 40.59 0.97 +H58 CAJ FE CBJ 123.31 5.81 +H58 CAJ FE CBI 158.81 7.6 +H58 CAJ FE CBK 108.25 2.68 +H58 CAJ FE CBM 158.81 7.6 +H58 CAJ FE CBL 123.31 5.81 +H58 CAK FE CAL 40.59 0.97 +H58 CAK FE CAM 68.28 0.98 +H58 CAK FE CAI 68.28 0.98 +H58 CAK FE CBJ 108.25 2.68 +H58 CAK FE CBI 123.31 5.81 +H58 CAK FE CBK 123.31 5.81 +H58 CAK FE CBM 158.81 7.6 +H58 CAK FE CBL 158.81 7.6 +H58 CAL FE CAM 40.59 0.97 +H58 CAL FE CAI 68.28 0.98 +H58 CAL FE CBJ 123.31 5.81 +H58 CAL FE CBI 108.25 2.68 +H58 CAL FE CBK 158.81 7.6 +H58 CAL FE CBM 123.31 5.81 +H58 CAL FE CBL 158.81 7.6 +H58 CAM FE CAI 40.59 0.97 +H58 CAM FE CBJ 158.81 7.6 +H58 CAM FE CBI 123.31 5.81 +H58 CAM FE CBK 158.81 7.6 +H58 CAM FE CBM 108.25 2.68 +H58 CAM FE CBL 123.31 5.81 +H58 CAI FE CBJ 158.81 7.6 +H58 CAI FE CBI 158.81 7.6 +H58 CAI FE CBK 123.31 5.81 +H58 CAI FE CBM 123.31 5.81 +H58 CAI FE CBL 108.25 2.68 +H58 CBJ FE CBI 40.59 0.97 +H58 CBJ FE CBK 40.59 0.97 +H58 CBJ FE CBM 68.28 0.98 +H58 CBJ FE CBL 68.28 0.98 +H58 CBI FE CBK 68.28 0.98 +H58 CBI FE CBM 40.59 0.97 +H58 CBI FE CBL 68.28 0.98 +H58 CBK FE CBM 68.28 0.98 +H58 CBK FE CBL 40.59 0.97 +H58 CBM FE CBL 40.59 0.97 loop_ _chem_comp_tor.comp_id @@ -373,41 +372,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H58 sp3_sp3_31 CAD CAC OAP H1 180.000 10.0 3 -H58 sp3_sp3_79 CAQ CAP NAH CAG 180.000 10.0 3 -H58 sp3_sp3_85 CAJ CAN CAQ CAP 180.000 10.0 3 -H58 sp2_sp3_2 CAK CAJ CAN CAQ -90.000 20.0 6 -H58 sp3_sp3_94 NAH CAP CAQ CAN 180.000 10.0 3 -H58 const_sp2_sp2_1 CAI CAJ CAK CAL 0.000 0.0 1 -H58 const_sp2_sp2_4 CAN CAJ CAK H22 0.000 0.0 1 -H58 const_33 CAM CAI CAJ CAK 0.000 0.0 1 -H58 const_36 H25 CAI CAJ CAN 0.000 0.0 1 -H58 const_sp2_sp2_5 CAJ CAK CAL CAM 0.000 0.0 1 -H58 const_sp2_sp2_8 H22 CAK CAL H23 0.000 0.0 1 -H58 const_sp2_sp2_9 CAK CAL CAM CAI 0.000 0.0 1 -H58 const_12 H23 CAL CAM H24 0.000 0.0 1 -H58 const_13 CAJ CAI CAM CAL 0.000 0.0 1 -H58 const_16 H25 CAI CAM H24 0.000 0.0 1 -H58 const_17 CBM CBI CBJ CBK 0.000 0.0 1 -H58 const_20 H27 CBI CBJ H26 0.000 0.0 1 -H58 const_37 CBI CBJ CBK CBL 0.000 0.0 1 -H58 const_40 H26 CBJ CBK H30 0.000 0.0 1 -H58 sp3_sp3_38 CAO CAB CAC OAP 180.000 10.0 3 -H58 sp3_sp3_5 OAP CAC CAD OAQ 60.000 10.0 3 -H58 const_21 CBJ CBI CBM CBL 0.000 0.0 1 -H58 const_24 H27 CBI CBM H28 0.000 0.0 1 -H58 const_25 CBK CBL CBM CBI 0.000 0.0 1 -H58 const_28 H29 CBL CBM H28 0.000 0.0 1 -H58 const_29 CBJ CBK CBL CBM 0.000 0.0 1 -H58 const_32 H30 CBK CBL H29 0.000 0.0 1 -H58 sp3_sp3_43 CAC CAB CAO H4 180.000 10.0 3 -H58 sp3_sp3_27 CAO CAB NAA CAE 180.000 10.0 3 -H58 sp3_sp3_21 CAF CAE NAA CAB -60.000 10.0 3 -H58 sp3_sp3_14 OAQ CAD CAE CAF -60.000 10.0 3 -H58 sp3_sp3_52 NAA CAE CAF CAG 180.000 10.0 3 -H58 sp3_sp3_61 CAC CAD OAQ H11 180.000 10.0 3 -H58 sp3_sp3_64 CAE CAF CAG NAH 180.000 10.0 3 -H58 sp3_sp3_74 CAF CAG NAH CAP -60.000 10.0 3 +H58 sp3_sp3_1 CAD CAC OAP H1 180.000 10.0 3 +H58 sp3_sp3_2 CAQ CAP NAH CAG 180.000 10.0 3 +H58 sp3_sp3_3 CAJ CAN CAQ CAP 180.000 10.0 3 +H58 sp2_sp3_1 CAK CAJ CAN CAQ -90.000 20.0 6 +H58 sp3_sp3_4 NAH CAP CAQ CAN 180.000 10.0 3 +H58 const_0 CAN CAJ CAK CAL 180.000 0.0 1 +H58 const_1 CAM CAI CAJ CAN 180.000 0.0 1 +H58 const_2 CAJ CAK CAL CAM 0.000 0.0 1 +H58 const_3 CAK CAL CAM CAI 0.000 0.0 1 +H58 const_4 CAJ CAI CAM CAL 0.000 0.0 1 +H58 const_5 CBM CBI CBJ CBK 0.000 0.0 1 +H58 const_6 CBI CBJ CBK CBL 0.000 0.0 1 +H58 sp3_sp3_5 CAO CAB CAC OAP 180.000 10.0 3 +H58 sp3_sp3_6 OAP CAC CAD OAQ 60.000 10.0 3 +H58 const_7 CBJ CBI CBM CBL 0.000 0.0 1 +H58 const_8 CBK CBL CBM CBI 0.000 0.0 1 +H58 const_9 CBJ CBK CBL CBM 0.000 0.0 1 +H58 sp3_sp3_7 CAC CAB CAO H4 180.000 10.0 3 +H58 sp3_sp3_8 CAO CAB NAA CAE 180.000 10.0 3 +H58 sp3_sp3_9 CAF CAE NAA CAB -60.000 10.0 3 +H58 sp3_sp3_10 OAQ CAD CAE CAF -60.000 10.0 3 +H58 sp3_sp3_11 NAA CAE CAF CAG 180.000 10.0 3 +H58 sp3_sp3_12 CAC CAD OAQ H11 180.000 10.0 3 +H58 sp3_sp3_13 CAE CAF CAG NAH 180.000 10.0 3 +H58 sp3_sp3_14 CAF CAG NAH CAP -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -419,9 +408,9 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign H58 chir_1 CAC OAP CAD CAB negative H58 chir_2 CAB NAA CAC CAO positive -H58 chir_3 CAE NAA CAD CAF positive -H58 chir_4 CAD OAQ CAC CAE positive -H58 chir_5 NAA CAE CAB H7 both +H58 chir_3 NAA CAE CAB H7 both +H58 chir_4 CAE NAA CAD CAF positive +H58 chir_5 CAD OAQ CAC CAE positive H58 chir_6 NAH CAG CAP H16 both loop_ @@ -476,14 +465,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -H58 acedrg 290 "dictionary generator" -H58 acedrg_database 12 "data source" -H58 rdkit 2019.09.1 "Chemoinformatics tool" -H58 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H58 servalcat 0.4.62 'optimization tool' +H58 acedrg 311 'dictionary generator' +H58 'acedrg_database' 12 'data source' +H58 rdkit 2019.09.1 'Chemoinformatics tool' +H58 servalcat 0.4.93 'optimization tool' +H58 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H79.cif b/h/H79.cif index e88b86b37a..cdb13f7bbe 100644 --- a/h/H79.cif +++ b/h/H79.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level H79 H79 . NON-POLYMER 50 26 . data_comp_H79 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,57 +20,57 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -H79 FE FE FE FE 2.00 37.393 11.862 61.118 -H79 OAT OAT O OH1 0 30.356 4.358 53.696 -H79 CAB CAB C CH1 0 30.914 4.054 54.972 -H79 CAC CAC C CH1 0 32.120 4.953 55.286 -H79 OAS OAS O OH1 0 32.878 5.264 54.130 -H79 CAD CAD C CH1 0 31.481 6.234 55.893 -H79 NAU NAU N N31 0 30.143 5.797 56.324 -H79 CAA CAA C CH1 0 29.991 4.336 56.173 -H79 CAF CAF C CH3 0 28.523 3.928 56.095 -H79 CAE CAE C CR5 0 32.179 6.914 57.037 -H79 NAJ NAJ N NRD5 0 33.399 6.583 57.543 -H79 NAI NAI N NRD5 0 33.709 7.386 58.537 -H79 NAH NAH N NR5 0 32.666 8.290 58.676 -H79 CAG CAG C CR15 0 31.702 7.983 57.739 -H79 CAK CAK C CH2 0 32.606 9.346 59.689 -H79 CAL CAL C C1 0 33.766 10.289 59.631 -H79 CAM CAM C C1 0 34.908 10.091 60.280 -H79 CAO CAO C CR5 -1 35.527 11.050 61.171 -H79 CAN CAN C CR15 0 36.252 10.662 62.304 -H79 CAP CAP C CR15 0 35.438 12.451 61.169 -H79 CAQ CAQ C CR15 0 36.137 12.936 62.294 -H79 CAR CAR C CR15 0 36.640 11.822 63.000 -H79 CBE CBE C CR15 -1 39.037 10.806 60.537 -H79 CBA CBA C CR15 0 39.422 11.925 61.308 -H79 CBD CBD C CR15 0 38.333 11.277 59.406 -H79 CBC CBC C CR15 0 38.282 12.687 59.479 -H79 CBB CBB C CR15 0 38.956 13.087 60.655 -H79 H1 H1 H H 0 29.880 3.718 53.435 -H79 H2 H2 H H 0 31.202 3.107 54.984 -H79 H3 H3 H H 0 32.711 4.507 55.943 -H79 H4 H4 H H 0 33.606 5.631 54.343 -H79 H5 H5 H H 0 31.363 6.891 55.164 -H79 H6 H6 H H 0 29.503 6.278 55.946 -H79 H8 H8 H H 0 30.372 3.906 56.984 -H79 H9 H9 H H 0 28.075 4.164 56.926 -H79 H10 H10 H H 0 28.459 2.968 55.954 -H79 H11 H11 H H 0 28.095 4.392 55.354 -H79 H12 H12 H H 0 30.886 8.432 57.615 -H79 H13 H13 H H 0 32.574 8.934 60.578 -H79 H14 H14 H H 0 31.779 9.856 59.571 -H79 H15 H15 H H 0 33.593 11.142 59.256 -H79 H16 H16 H H 0 35.214 9.206 60.364 -H79 HAN HAN H H 0 36.439 9.772 62.554 -H79 HAP HAP H H 0 34.990 12.971 60.522 -H79 HAQ HAQ H H 0 36.264 13.840 62.520 -H79 HAR HAR H H 0 37.164 11.851 63.781 -H79 HBE HBE H H 0 39.218 9.905 60.741 -H79 HBA HBA H H 0 39.903 11.900 62.117 -H79 HBD HBD H H 0 37.963 10.745 58.723 -H79 HBC HBC H H 0 37.874 13.260 58.855 -H79 HBB HBB H H 0 39.073 13.972 60.952 +H79 FE FE FE FE 2.00 37.313 11.760 60.888 +H79 OAT OAT O OH1 0 30.231 3.635 54.267 +H79 CAB CAB C CH1 0 30.360 3.876 55.666 +H79 CAC CAC C CH1 0 31.776 4.356 56.024 +H79 OAS OAS O OH1 0 32.760 3.809 55.163 +H79 CAD CAD C CH1 0 31.719 5.905 55.893 +H79 NAU NAU N N31 0 30.281 6.192 55.763 +H79 CAA CAA C CH1 0 29.487 5.026 56.202 +H79 CAF CAF C CH3 0 28.033 5.136 55.758 +H79 CAE CAE C CR5 0 32.346 6.680 57.021 +H79 NAJ NAJ N NRD5 0 33.589 6.453 57.504 +H79 NAI NAI N NRD5 0 33.833 7.301 58.487 +H79 NAH NAH N NR5 0 32.755 8.093 58.608 +H79 CAG CAG C CR15 0 31.815 7.717 57.726 +H79 CAK CAK C CH2 0 32.662 9.139 59.638 +H79 CAL CAL C C1 0 33.870 10.014 59.794 +H79 CAM CAM C C1 0 34.754 9.895 60.780 +H79 CAO CAO C CR5 -1 35.516 10.956 61.417 +H79 CAN CAN C CR15 0 36.454 10.749 62.437 +H79 CAP CAP C CR15 0 35.387 12.339 61.221 +H79 CAQ CAQ C CR15 0 36.264 12.995 62.108 +H79 CAR CAR C CR15 0 36.928 12.006 62.864 +H79 CBE CBE C CR15 -1 38.883 10.663 60.191 +H79 CBA CBA C CR15 0 39.332 11.919 60.656 +H79 CBD CBD C CR15 0 37.947 10.889 59.158 +H79 CBC CBC C CR15 0 37.818 12.285 58.984 +H79 CBB CBB C CR15 0 38.674 12.921 59.910 +H79 H1 H1 H H 0 29.563 3.147 54.123 +H79 H2 H2 H H 0 30.160 3.042 56.161 +H79 H3 H3 H H 0 31.992 4.096 56.954 +H79 H4 H4 H H 0 33.532 3.959 55.462 +H79 H5 H5 H H 0 32.161 6.164 55.047 +H79 H6 H6 H H 0 30.072 6.510 54.962 +H79 H8 H8 H H 0 29.489 5.002 57.196 +H79 H9 H9 H H 0 27.614 5.894 56.201 +H79 H10 H10 H H 0 27.557 4.321 55.996 +H79 H11 H11 H H 0 27.994 5.263 54.795 +H79 H12 H12 H H 0 30.962 8.107 57.621 +H79 H13 H13 H H 0 32.472 8.712 60.491 +H79 H14 H14 H H 0 31.901 9.708 59.427 +H79 H15 H15 H H 0 33.999 10.686 59.144 +H79 H16 H16 H H 0 34.923 9.026 61.108 +H79 HAN HAN H H 0 36.716 9.909 62.777 +H79 HAP HAP H H 0 34.809 12.753 60.602 +H79 HAQ HAQ H H 0 36.401 13.924 62.168 +H79 HAR HAR H H 0 37.586 12.157 63.520 +H79 HBE HBE H H 0 39.159 9.823 60.514 +H79 HBA HBA H H 0 39.960 12.062 61.343 +H79 HBD HBD H H 0 37.490 10.227 58.670 +H79 HBC HBC H H 0 37.260 12.716 58.361 +H79 HBB HBB H H 0 38.786 13.850 60.012 loop_ _chem_comp_acedrg.comp_id @@ -138,16 +137,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -H79 CAO FE SING n 2.04 0.02 2.04 0.02 -H79 FE CAN SING n 2.04 0.02 2.04 0.02 -H79 FE CAP SING n 2.04 0.02 2.04 0.02 -H79 FE CAQ SING n 2.04 0.02 2.04 0.02 -H79 FE CAR SING n 2.04 0.02 2.04 0.02 -H79 FE CBE SING n 2.04 0.02 2.04 0.02 -H79 FE CBA SING n 2.04 0.02 2.04 0.02 -H79 FE CBD SING n 2.04 0.02 2.04 0.02 -H79 FE CBC SING n 2.04 0.02 2.04 0.02 -H79 FE CBB SING n 2.04 0.02 2.04 0.02 +H79 CAO FE SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CAN SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CAP SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CAQ SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CAR SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBE SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBA SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBD SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBC SINGLE n 2.04 0.02 2.04 0.02 +H79 FE CBB SINGLE n 2.04 0.02 2.04 0.02 H79 OAT CAB SINGLE n 1.422 0.0100 1.422 0.0100 H79 CAB CAC SINGLE n 1.531 0.0119 1.531 0.0119 H79 CAB CAA SINGLE n 1.533 0.0123 1.533 0.0123 @@ -157,14 +156,14 @@ H79 CAD NAU SINGLE n 1.466 0.0135 1.466 0.0135 H79 CAD CAE SINGLE n 1.497 0.0128 1.497 0.0128 H79 NAU CAA SINGLE n 1.470 0.0127 1.470 0.0127 H79 CAA CAF SINGLE n 1.515 0.0165 1.515 0.0165 -H79 CAE NAJ SINGLE y 1.339 0.0200 1.339 0.0200 -H79 CAE CAG DOUBLE y 1.364 0.0109 1.364 0.0109 -H79 NAJ NAI DOUBLE y 1.312 0.0113 1.312 0.0113 -H79 NAI NAH SINGLE y 1.394 0.0183 1.394 0.0183 -H79 NAH CAG SINGLE y 1.393 0.0187 1.393 0.0187 -H79 NAH CAK SINGLE n 1.464 0.0147 1.464 0.0147 -H79 CAK CAL SINGLE n 1.487 0.0172 1.487 0.0172 -H79 CAL CAM DOUBLE n 1.324 0.0163 1.324 0.0163 +H79 CAE NAJ SINGLE y 1.343 0.0200 1.343 0.0200 +H79 CAE CAG DOUBLE y 1.361 0.0100 1.361 0.0100 +H79 NAJ NAI DOUBLE y 1.319 0.0100 1.319 0.0100 +H79 NAI NAH SINGLE y 1.343 0.0100 1.343 0.0100 +H79 NAH CAG SINGLE y 1.343 0.0100 1.343 0.0100 +H79 NAH CAK SINGLE n 1.468 0.0100 1.468 0.0100 +H79 CAK CAL SINGLE n 1.495 0.0100 1.495 0.0100 +H79 CAL CAM DOUBLE n 1.313 0.0200 1.313 0.0200 H79 CAM CAO SINGLE n 1.447 0.0140 1.447 0.0140 H79 CAO CAN SINGLE y 1.391 0.0155 1.391 0.0155 H79 CAO CAP SINGLE y 1.391 0.0155 1.391 0.0155 @@ -186,10 +185,10 @@ H79 CAA H8 SINGLE n 1.092 0.0100 0.991 0.0163 H79 CAF H9 SINGLE n 1.092 0.0100 0.973 0.0102 H79 CAF H10 SINGLE n 1.092 0.0100 0.973 0.0102 H79 CAF H11 SINGLE n 1.092 0.0100 0.973 0.0102 -H79 CAG H12 SINGLE n 1.085 0.0150 0.940 0.0112 -H79 CAK H13 SINGLE n 1.092 0.0100 0.979 0.0182 -H79 CAK H14 SINGLE n 1.092 0.0100 0.979 0.0182 -H79 CAL H15 SINGLE n 1.085 0.0150 0.949 0.0200 +H79 CAG H12 SINGLE n 1.085 0.0150 0.944 0.0100 +H79 CAK H13 SINGLE n 1.092 0.0100 0.973 0.0100 +H79 CAK H14 SINGLE n 1.092 0.0100 0.973 0.0100 +H79 CAL H15 SINGLE n 1.085 0.0150 0.944 0.0200 H79 CAM H16 SINGLE n 1.085 0.0150 0.942 0.0200 H79 CAN HAN SINGLE n 1.085 0.0150 0.943 0.0157 H79 CAP HAP SINGLE n 1.085 0.0150 0.943 0.0157 @@ -243,20 +242,20 @@ H79 CAA CAF H11 109.563 1.50 H79 H9 CAF H10 109.384 1.50 H79 H9 CAF H11 109.384 1.50 H79 H10 CAF H11 109.384 1.50 -H79 CAD CAE NAJ 123.255 2.36 -H79 CAD CAE CAG 128.985 3.00 -H79 NAJ CAE CAG 107.760 1.50 -H79 CAE NAJ NAI 108.457 1.50 -H79 NAJ NAI NAH 107.719 3.00 -H79 NAI NAH CAG 108.364 2.38 -H79 NAI NAH CAK 116.013 3.00 -H79 CAG NAH CAK 122.807 3.00 -H79 CAE CAG NAH 107.700 3.00 -H79 CAE CAG H12 127.307 1.50 -H79 NAH CAG H12 124.993 3.00 -H79 NAH CAK CAL 109.398 2.22 -H79 NAH CAK H13 109.340 1.50 -H79 NAH CAK H14 109.340 1.50 +H79 CAD CAE NAJ 123.124 2.36 +H79 CAD CAE CAG 128.854 3.00 +H79 NAJ CAE CAG 108.021 1.50 +H79 CAE NAJ NAI 108.718 1.50 +H79 NAJ NAI NAH 107.369 1.50 +H79 NAI NAH CAG 110.091 1.50 +H79 NAI NAH CAK 120.716 1.50 +H79 CAG NAH CAK 129.193 1.50 +H79 CAE CAG NAH 105.801 1.50 +H79 CAE CAG H12 127.501 1.50 +H79 NAH CAG H12 126.698 3.00 +H79 NAH CAK CAL 112.241 1.50 +H79 NAH CAK H13 109.132 1.50 +H79 NAH CAK H14 109.132 1.50 H79 CAL CAK H13 109.117 1.50 H79 CAL CAK H14 109.117 1.50 H79 H13 CAK H14 107.863 1.50 @@ -296,51 +295,51 @@ H79 CBB CBC HBC 126.000 2.30 H79 CBA CBB CBC 108.000 1.50 H79 CBA CBB HBB 126.000 2.30 H79 CBC CBB HBB 126.000 2.30 -H79 CAO FE CAN 40.585 0.788 -H79 CAO FE CAP 40.585 0.788 -H79 CAO FE CAQ 68.266 0.879 -H79 CAO FE CAR 68.266 0.879 -H79 CAO FE CBE 123.305 5.701 -H79 CAO FE CBA 158.833 7.489 -H79 CAO FE CBD 108.238 2.637 -H79 CAO FE CBC 123.305 5.701 -H79 CAO FE CBB 158.833 7.489 -H79 CAN FE CAP 68.266 0.879 -H79 CAN FE CAQ 68.266 0.879 -H79 CAN FE CAR 40.585 0.788 -H79 CAN FE CBE 108.238 2.637 -H79 CAN FE CBA 123.305 5.701 -H79 CAN FE CBD 123.305 5.701 -H79 CAN FE CBC 158.833 7.489 -H79 CAN FE CBB 158.833 7.489 -H79 CAP FE CAQ 40.585 0.788 -H79 CAP FE CAR 68.266 0.879 -H79 CAP FE CBE 158.833 7.489 -H79 CAP FE CBA 158.833 7.489 -H79 CAP FE CBD 123.305 5.701 -H79 CAP FE CBC 108.238 2.637 -H79 CAP FE CBB 123.305 5.701 -H79 CAQ FE CAR 40.585 0.788 -H79 CAQ FE CBE 158.833 7.489 -H79 CAQ FE CBA 123.305 5.701 -H79 CAQ FE CBD 158.833 7.489 -H79 CAQ FE CBC 123.305 5.701 -H79 CAQ FE CBB 108.238 2.637 -H79 CAR FE CBE 123.305 5.701 -H79 CAR FE CBA 108.238 2.637 -H79 CAR FE CBD 158.833 7.489 -H79 CAR FE CBC 158.833 7.489 -H79 CAR FE CBB 123.305 5.701 -H79 CBE FE CBA 40.585 0.788 -H79 CBE FE CBD 40.585 0.788 -H79 CBE FE CBC 68.266 0.879 -H79 CBE FE CBB 68.266 0.879 -H79 CBA FE CBD 68.266 0.879 -H79 CBA FE CBC 68.266 0.879 -H79 CBA FE CBB 40.585 0.788 -H79 CBD FE CBC 40.585 0.788 -H79 CBD FE CBB 68.266 0.879 -H79 CBC FE CBB 40.585 0.788 +H79 CAO FE CAN 40.58 0.85 +H79 CAO FE CAP 40.58 0.85 +H79 CAO FE CAQ 68.27 0.9 +H79 CAO FE CAR 68.27 0.9 +H79 CAO FE CBE 123.32 5.8 +H79 CAO FE CBA 158.85 7.66 +H79 CAO FE CBD 108.27 2.63 +H79 CAO FE CBC 123.32 5.8 +H79 CAO FE CBB 158.85 7.66 +H79 CAN FE CAP 68.27 0.9 +H79 CAN FE CAQ 68.27 0.9 +H79 CAN FE CAR 40.58 0.85 +H79 CAN FE CBE 108.27 2.63 +H79 CAN FE CBA 123.32 5.8 +H79 CAN FE CBD 123.32 5.8 +H79 CAN FE CBC 158.85 7.66 +H79 CAN FE CBB 158.85 7.66 +H79 CAP FE CAQ 40.58 0.85 +H79 CAP FE CAR 68.27 0.9 +H79 CAP FE CBE 158.85 7.66 +H79 CAP FE CBA 158.85 7.66 +H79 CAP FE CBD 123.32 5.8 +H79 CAP FE CBC 108.27 2.63 +H79 CAP FE CBB 123.32 5.8 +H79 CAQ FE CAR 40.58 0.85 +H79 CAQ FE CBE 158.85 7.66 +H79 CAQ FE CBA 123.32 5.8 +H79 CAQ FE CBD 158.85 7.66 +H79 CAQ FE CBC 123.32 5.8 +H79 CAQ FE CBB 108.27 2.63 +H79 CAR FE CBE 123.32 5.8 +H79 CAR FE CBA 108.27 2.63 +H79 CAR FE CBD 158.85 7.66 +H79 CAR FE CBC 158.85 7.66 +H79 CAR FE CBB 123.32 5.8 +H79 CBE FE CBA 40.58 0.85 +H79 CBE FE CBD 40.58 0.85 +H79 CBE FE CBC 68.27 0.9 +H79 CBE FE CBB 68.27 0.9 +H79 CBA FE CBD 68.27 0.9 +H79 CBA FE CBC 68.27 0.9 +H79 CBA FE CBB 40.58 0.85 +H79 CBD FE CBC 40.58 0.85 +H79 CBD FE CBB 68.27 0.9 +H79 CBC FE CBB 40.58 0.85 loop_ _chem_comp_tor.comp_id @@ -352,47 +351,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -H79 sp3_sp3_31 CAC CAB OAT H1 180.000 10.0 3 -H79 sp2_sp2_1 CAK NAH NAI NAJ 180.000 20.0 2 -H79 sp2_sp2_2 CAE CAG NAH CAK 180.000 20.0 2 -H79 sp2_sp3_8 NAI NAH CAK CAL -90.000 10.0 6 -H79 sp2_sp3_14 CAM CAL CAK NAH 120.000 20.0 6 -H79 sp2_sp2_42 CAK CAL CAM CAO 180.000 5.0 2 -H79 sp2_sp2_45 H15 CAL CAM H16 180.000 5.0 2 -H79 sp2_sp2_46 CAL CAM CAO CAN 180.000 5.0 2 -H79 sp2_sp2_49 H16 CAM CAO CAP 180.000 5.0 2 -H79 const_sp2_sp2_6 CAR CAN CAO CAP 0.000 0.0 1 -H79 const_sp2_sp2_9 HAN CAN CAO CAM 0.000 0.0 1 -H79 const_50 CAN CAO CAP CAQ 0.000 0.0 1 -H79 const_53 CAM CAO CAP HAP 0.000 0.0 1 -H79 const_10 CAO CAN CAR CAQ 0.000 0.0 1 -H79 const_13 HAN CAN CAR HAR 0.000 0.0 1 -H79 const_18 CAO CAP CAQ CAR 0.000 0.0 1 -H79 const_21 HAP CAP CAQ HAQ 0.000 0.0 1 -H79 const_14 CAP CAQ CAR CAN 0.000 0.0 1 -H79 const_17 HAQ CAQ CAR HAR 0.000 0.0 1 -H79 sp3_sp3_5 OAT CAB CAC OAS 60.000 10.0 3 -H79 sp3_sp3_38 CAF CAA CAB OAT 180.000 10.0 3 -H79 const_22 CBB CBA CBE CBD 0.000 0.0 1 -H79 const_25 HBA CBA CBE HBE 0.000 0.0 1 -H79 const_54 CBC CBD CBE CBA 0.000 0.0 1 -H79 const_57 HBD CBD CBE HBE 0.000 0.0 1 -H79 const_26 CBE CBA CBB CBC 0.000 0.0 1 -H79 const_29 HBA CBA CBB HBB 0.000 0.0 1 -H79 const_34 CBB CBC CBD CBE 0.000 0.0 1 -H79 const_37 HBC CBC CBD HBD 0.000 0.0 1 -H79 const_30 CBA CBB CBC CBD 0.000 0.0 1 -H79 const_33 HBB CBB CBC HBC 0.000 0.0 1 -H79 sp3_sp3_43 CAB CAC OAS H4 180.000 10.0 3 -H79 sp3_sp3_13 OAS CAC CAD NAU 180.000 10.0 3 -H79 sp3_sp3_19 CAC CAD NAU CAA 60.000 10.0 3 -H79 sp2_sp3_1 NAJ CAE CAD CAC 150.000 20.0 6 -H79 sp3_sp3_27 CAF CAA NAU CAD 180.000 10.0 3 -H79 sp3_sp3_46 CAB CAA CAF H9 180.000 10.0 3 -H79 const_38 NAJ CAE CAG NAH 0.000 0.0 1 -H79 const_41 CAD CAE CAG H12 0.000 0.0 1 -H79 const_sp2_sp2_1 CAG CAE NAJ NAI 0.000 0.0 1 -H79 const_sp2_sp2_3 NAH NAI NAJ CAE 0.000 0.0 1 +H79 sp3_sp3_1 CAC CAB OAT H1 180.000 10.0 3 +H79 const_0 CAK NAH NAI NAJ 180.000 0.0 1 +H79 const_1 CAE CAG NAH CAK 180.000 0.0 1 +H79 sp2_sp3_1 NAI NAH CAK CAL -90.000 20.0 6 +H79 sp2_sp3_2 CAM CAL CAK NAH 120.000 20.0 6 +H79 sp2_sp2_1 CAK CAL CAM CAO 180.000 5.0 2 +H79 sp2_sp2_2 CAL CAM CAO CAN 180.000 5.0 2 +H79 const_2 CAR CAN CAO CAM 180.000 0.0 1 +H79 const_3 CAM CAO CAP CAQ 180.000 0.0 1 +H79 const_4 CAO CAN CAR CAQ 0.000 0.0 1 +H79 const_5 CAO CAP CAQ CAR 0.000 0.0 1 +H79 const_6 CAP CAQ CAR CAN 0.000 0.0 1 +H79 sp3_sp3_2 OAT CAB CAC OAS 60.000 10.0 3 +H79 sp3_sp3_3 CAF CAA CAB OAT 180.000 10.0 3 +H79 const_7 CBB CBA CBE CBD 0.000 0.0 1 +H79 const_8 CBC CBD CBE CBA 0.000 0.0 1 +H79 const_9 CBE CBA CBB CBC 0.000 0.0 1 +H79 const_10 CBB CBC CBD CBE 0.000 0.0 1 +H79 const_11 CBA CBB CBC CBD 0.000 0.0 1 +H79 sp3_sp3_4 CAB CAC OAS H4 180.000 10.0 3 +H79 sp3_sp3_5 OAS CAC CAD NAU 180.000 10.0 3 +H79 sp3_sp3_6 CAC CAD NAU CAA 60.000 10.0 3 +H79 sp2_sp3_3 NAJ CAE CAD CAC 150.000 20.0 6 +H79 sp3_sp3_7 CAF CAA NAU CAD 180.000 10.0 3 +H79 sp3_sp3_8 CAB CAA CAF H9 180.000 10.0 3 +H79 const_12 CAD CAE CAG NAH 180.000 0.0 1 +H79 const_13 CAD CAE NAJ NAI 180.000 0.0 1 +H79 const_14 NAH NAI NAJ CAE 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -405,8 +391,8 @@ _chem_comp_chir.volume_sign H79 chir_1 CAB OAT CAC CAA negative H79 chir_2 CAC OAS CAB CAD positive H79 chir_3 CAD NAU CAC CAE positive -H79 chir_4 CAA NAU CAB CAF positive -H79 chir_5 NAU CAD CAA H6 both +H79 chir_4 NAU CAD CAA H6 both +H79 chir_5 CAA NAU CAB CAF positive loop_ _chem_comp_plane_atom.comp_id @@ -481,14 +467,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -H79 acedrg 290 "dictionary generator" -H79 acedrg_database 12 "data source" -H79 rdkit 2019.09.1 "Chemoinformatics tool" -H79 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -H79 servalcat 0.4.62 'optimization tool' +H79 acedrg 311 'dictionary generator' +H79 'acedrg_database' 12 'data source' +H79 rdkit 2019.09.1 'Chemoinformatics tool' +H79 servalcat 0.4.93 'optimization tool' +H79 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/H9C.cif b/h/H9C.cif new file mode 100644 index 0000000000..6e13a79987 --- /dev/null +++ b/h/H9C.cif @@ -0,0 +1,463 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +H9C H9C Bis(1,10-phenanthroline)platinum(II) NON-POLYMER 44 28 . + +data_comp_H9C +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +H9C PT PT PT PT 0.00 -5.447 -2.014 -0.236 +H9C N1 N1 N NRD6 1 -5.825 -0.590 -1.670 +H9C C1 C1 C CR16 0 -5.429 -0.490 -2.931 +H9C C2 C2 C CR16 0 -5.785 0.567 -3.781 +H9C C3 C3 C CR16 0 -6.570 1.561 -3.295 +H9C C4 C4 C CR66 0 -7.009 1.514 -1.964 +H9C C5 C5 C CR16 0 -7.836 2.523 -1.376 +H9C C6 C6 C CR16 0 -8.230 2.439 -0.095 +H9C C7 C7 C CR66 0 -7.841 1.334 0.727 +H9C C8 C8 C CR16 0 -8.230 1.202 2.068 +H9C C9 C9 C CR16 0 -7.824 0.124 2.784 +H9C C10 C10 C CR16 0 -7.017 -0.838 2.159 +H9C N2 N2 N NRD6 1 -6.611 -0.757 0.899 +H9C C11 C11 C CR66 0 -7.027 0.318 0.185 +H9C C12 C12 C CR66 0 -6.602 0.410 -1.187 +H9C N3 N3 N NRD6 1 -4.989 -3.676 -1.357 +H9C C13 C13 C CR16 0 -5.305 -4.009 -2.600 +H9C C14 C14 C CR16 0 -4.904 -5.203 -3.217 +H9C C15 C15 C CR16 0 -4.156 -6.085 -2.507 +H9C C16 C16 C CR66 0 -3.801 -5.792 -1.184 +H9C C17 C17 C CR16 0 -3.018 -6.670 -0.370 +H9C C18 C18 C CR16 0 -2.704 -6.349 0.896 +H9C C19 C19 C CR66 0 -3.137 -5.114 1.475 +H9C C20 C20 C CR16 0 -2.831 -4.734 2.790 +H9C C21 C21 C CR16 0 -3.275 -3.545 3.269 +H9C C22 C22 C CR16 0 -4.035 -2.720 2.427 +H9C N4 N4 N NRD6 1 -4.362 -3.034 1.182 +H9C C23 C23 C CR66 0 -3.909 -4.219 0.706 +H9C C24 C24 C CR66 0 -4.249 -4.565 -0.650 +H9C H1 H1 H H 0 -4.887 -1.176 -3.279 +H9C H2 H2 H H 0 -5.482 0.586 -4.672 +H9C H3 H3 H H 0 -6.818 2.282 -3.846 +H9C H5 H5 H H 0 -8.104 3.259 -1.899 +H9C H6 H6 H H 0 -8.774 3.115 0.270 +H9C H8 H8 H H 0 -8.775 1.858 2.465 +H9C H9 H9 H H 0 -8.078 0.021 3.684 +H9C H10 H10 H H 0 -6.738 -1.580 2.665 +H9C H13 H13 H H 0 -5.821 -3.403 -3.101 +H9C H14 H14 H H 0 -5.151 -5.387 -4.106 +H9C H15 H15 H H 0 -3.879 -6.895 -2.899 +H9C H17 H17 H H 0 -2.722 -7.489 -0.730 +H9C H18 H18 H H 0 -2.187 -6.943 1.413 +H9C H20 H20 H H 0 -2.316 -5.303 3.335 +H9C H21 H21 H H 0 -3.076 -3.277 4.148 +H9C H22 H22 H H 0 -4.341 -1.899 2.769 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id 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C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +H9C N3 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +H9C C13 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H9C C14 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +H9C C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +H9C C16 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +H9C C17 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +H9C C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +H9C C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +H9C C20 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +H9C C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +H9C C22 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +H9C N4 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +H9C C23 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +H9C C24 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C15 C16 C24 117.382 1.50 +H9C C15 C16 C17 122.953 1.50 +H9C C24 C16 C17 119.665 1.50 +H9C C16 C17 C18 121.167 1.50 +H9C C16 C17 H17 119.198 1.50 +H9C C18 C17 H17 119.635 1.50 +H9C C17 C18 C19 121.167 1.50 +H9C C17 C18 H18 119.635 1.50 +H9C C19 C18 H18 119.198 1.50 +H9C C23 C19 C18 119.660 1.50 +H9C C23 C19 C20 117.387 1.50 +H9C C18 C19 C20 122.953 1.50 +H9C C19 C20 C21 119.906 1.50 +H9C C19 C20 H20 119.879 1.50 +H9C C21 C20 H20 120.215 1.50 +H9C C22 C21 C20 118.847 1.50 +H9C C22 C21 H21 120.469 1.50 +H9C C20 C21 H21 120.684 1.50 +H9C N4 C22 C21 124.025 1.50 +H9C N4 C22 H22 117.783 1.50 +H9C C21 C22 H22 118.192 1.50 +H9C C23 N4 C22 117.541 1.50 +H9C C24 C23 N4 118.538 1.50 +H9C C24 C23 C19 119.168 1.50 +H9C N4 C23 C19 122.294 1.50 +H9C N3 C24 C16 122.294 1.50 +H9C N3 C24 C23 118.538 1.50 +H9C C16 C24 C23 119.168 1.50 +H9C N1 PT N3 90.01 6.28 +H9C N1 PT N2 90.01 6.28 +H9C N1 PT N4 180.0 5.03 +H9C N3 PT N2 180.0 5.03 +H9C N3 PT N4 90.01 6.28 +H9C N2 PT N4 90.01 6.28 + +loop_ 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1 +H9C const_19 C21 C22 N4 C23 0.000 0.0 1 +H9C const_20 C24 C23 N4 C22 180.000 0.0 1 +H9C const_21 N4 C23 C24 N3 0.000 0.0 1 +H9C const_22 C1 C2 C3 C4 0.000 0.0 1 +H9C const_23 C2 C3 C4 C5 180.000 0.0 1 +H9C const_24 N1 C12 C4 C3 0.000 0.0 1 +H9C const_25 C3 C4 C5 C6 180.000 0.0 1 +H9C const_26 C4 C5 C6 C7 0.000 0.0 1 +H9C const_27 C5 C6 C7 C11 0.000 0.0 1 +H9C const_28 C12 C11 C7 C6 0.000 0.0 1 +H9C const_29 C6 C7 C8 C9 180.000 0.0 1 +H9C const_30 C7 C8 C9 C10 0.000 0.0 1 +H9C const_31 N2 C10 C9 C8 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +H9C plan-7 PT 0.060 +H9C plan-7 N1 0.060 +H9C plan-7 C1 0.060 +H9C plan-7 C12 0.060 +H9C plan-8 PT 0.060 +H9C plan-8 N3 0.060 +H9C plan-8 C13 0.060 +H9C plan-8 C24 0.060 +H9C plan-9 PT 0.060 +H9C plan-9 N2 0.060 +H9C plan-9 C11 0.060 +H9C plan-9 C10 0.060 +H9C plan-10 PT 0.060 +H9C plan-10 N4 0.060 +H9C plan-10 C23 0.060 +H9C plan-10 C22 0.060 +H9C plan-1 C1 0.020 +H9C plan-1 C11 0.020 +H9C plan-1 C12 0.020 +H9C plan-1 C2 0.020 +H9C plan-1 C3 0.020 +H9C plan-1 C4 0.020 +H9C plan-1 C5 0.020 +H9C plan-1 H1 0.020 +H9C plan-1 H2 0.020 +H9C plan-1 H3 0.020 +H9C plan-1 N1 0.020 +H9C plan-2 C10 0.020 +H9C plan-2 C11 0.020 +H9C plan-2 C12 0.020 +H9C plan-2 C6 0.020 +H9C plan-2 C7 0.020 +H9C plan-2 C8 0.020 +H9C plan-2 C9 0.020 +H9C plan-2 H10 0.020 +H9C plan-2 H8 0.020 +H9C plan-2 H9 0.020 +H9C plan-2 N2 0.020 +H9C plan-3 C11 0.020 +H9C plan-3 C12 0.020 +H9C plan-3 C3 0.020 +H9C plan-3 C4 0.020 +H9C plan-3 C5 0.020 +H9C plan-3 C6 0.020 +H9C plan-3 C7 0.020 +H9C plan-3 C8 0.020 +H9C plan-3 H5 0.020 +H9C plan-3 H6 0.020 +H9C plan-3 N1 0.020 +H9C plan-3 N2 0.020 +H9C plan-4 C13 0.020 +H9C plan-4 C14 0.020 +H9C plan-4 C15 0.020 +H9C plan-4 C16 0.020 +H9C plan-4 C17 0.020 +H9C plan-4 C23 0.020 +H9C plan-4 C24 0.020 +H9C plan-4 H13 0.020 +H9C plan-4 H14 0.020 +H9C plan-4 H15 0.020 +H9C plan-4 N3 0.020 +H9C plan-5 C15 0.020 +H9C plan-5 C16 0.020 +H9C plan-5 C17 0.020 +H9C plan-5 C18 0.020 +H9C plan-5 C19 0.020 +H9C plan-5 C20 0.020 +H9C plan-5 C23 0.020 +H9C plan-5 C24 0.020 +H9C plan-5 H17 0.020 +H9C plan-5 H18 0.020 +H9C plan-5 N3 0.020 +H9C plan-5 N4 0.020 +H9C plan-6 C18 0.020 +H9C plan-6 C19 0.020 +H9C plan-6 C20 0.020 +H9C plan-6 C21 0.020 +H9C plan-6 C22 0.020 +H9C plan-6 C23 0.020 +H9C plan-6 C24 0.020 +H9C plan-6 H20 0.020 +H9C plan-6 H21 0.020 +H9C plan-6 H22 0.020 +H9C plan-6 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +H9C ring-1 N1 YES +H9C ring-1 C1 YES +H9C ring-1 C2 YES +H9C ring-1 C3 YES +H9C ring-1 C4 YES +H9C ring-1 C12 YES +H9C ring-2 C7 YES +H9C ring-2 C8 YES +H9C ring-2 C9 YES +H9C ring-2 C10 YES +H9C ring-2 N2 YES +H9C ring-2 C11 YES +H9C ring-3 C4 YES +H9C ring-3 C5 YES +H9C ring-3 C6 YES +H9C ring-3 C7 YES +H9C ring-3 C11 YES +H9C ring-3 C12 YES +H9C ring-4 N3 YES +H9C ring-4 C13 YES +H9C ring-4 C14 YES +H9C ring-4 C15 YES +H9C ring-4 C16 YES +H9C ring-4 C24 YES +H9C ring-5 C16 YES +H9C ring-5 C17 YES +H9C ring-5 C18 YES +H9C ring-5 C19 YES +H9C ring-5 C23 YES +H9C ring-5 C24 YES +H9C ring-6 C19 YES +H9C ring-6 C20 YES +H9C ring-6 C21 YES +H9C ring-6 C22 YES +H9C ring-6 N4 YES +H9C ring-6 C23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +H9C acedrg 311 'dictionary generator' +H9C 'acedrg_database' 12 'data source' +H9C rdkit 2019.09.1 'Chemoinformatics tool' +H9C servalcat 0.4.93 'optimization tool' +H9C metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HAS.cif b/h/HAS.cif index b17cc0ba59..3d2fae9e52 100644 --- a/h/HAS.cif +++ b/h/HAS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HAS HAS HEME-AS NON-POLYMER 126 64 . data_comp_HAS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,133 +20,133 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HAS FE FE FE FE 2.00 87.801 26.348 0.570 -HAS CHA CHA C C1 0 84.647 27.081 1.241 -HAS CHB CHB C C1 0 88.013 28.780 -1.755 -HAS CHC CHC C C1 0 90.428 24.784 -0.660 -HAS CHD CHD C C1 0 88.225 24.951 3.609 -HAS NA NA N NRD5 -1 86.626 26.082 2.204 -HAS C1A C1A C CR5 0 85.295 26.346 2.239 -HAS C2A C2A C CR5 0 84.762 25.830 3.403 -HAS C3A C3A C CR5 0 85.783 25.231 4.082 -HAS C4A C4A C CR5 0 86.929 25.414 3.347 -HAS CMA CMA C CH3 0 85.651 24.525 5.406 -HAS OMD OMD O O 0 86.372 31.319 -2.659 -HAS CAA CAA C CH2 0 83.320 25.914 3.837 -HAS CBA CBA C CH2 0 82.978 27.177 4.621 -HAS CGA CGA C C 0 81.532 27.249 5.105 -HAS O1A O1A O O 0 81.237 26.645 6.158 -HAS O2A O2A O OC -1 80.718 27.908 4.425 -HAS NB NB N NRD5 0 89.042 26.732 -0.995 -HAS C1B C1B C CR5 0 89.009 27.794 -1.843 -HAS C2B C2B C CR5 0 90.044 27.689 -2.741 -HAS C3B C3B C CR5 0 90.748 26.535 -2.446 -HAS C4B C4B C CR5 0 90.085 25.944 -1.364 -HAS CMB CMB C CH3 0 90.385 28.634 -3.864 -HAS NC NC N NRD5 -1 89.128 25.040 1.352 -HAS C1C C1C C CR5 0 90.189 24.521 0.691 -HAS C2C C2C C CR5 0 90.999 23.823 1.580 -HAS C3C C3C C CR5 0 90.369 23.836 2.843 -HAS C4C C4C C CR5 0 89.240 24.636 2.679 -HAS CMC CMC C CH3 0 92.290 23.117 1.265 -HAS CAC CAC C C1 0 90.936 23.206 4.060 -HAS CBC CBC C C2 0 90.858 23.540 5.326 -HAS ND ND N NRD5 0 86.501 27.707 -0.169 -HAS C1D C1D C CR5 0 86.785 28.738 -1.057 -HAS C2D C2D C CR5 0 85.709 29.621 -1.127 -HAS C3D C3D C CR5 0 84.736 29.088 -0.236 -HAS C4D C4D C CR5 0 85.243 27.915 0.292 -HAS CMD CMD C C1 0 85.551 30.835 -1.909 -HAS CAD CAD C CH2 0 83.385 29.677 0.063 -HAS CBD CBD C CH2 0 82.265 29.192 -0.852 -HAS CGD CGD C C 0 80.883 29.732 -0.495 -HAS O1D O1D O O 0 80.447 30.704 -1.147 -HAS O2D O2D O OC -1 80.258 29.176 0.433 -HAS C11 C11 C CH1 0 91.982 26.022 -3.166 -HAS O11 O11 O OH1 0 92.988 25.721 -2.183 -HAS C12 C12 C CH2 0 91.672 24.816 -4.077 -HAS C13 C13 C CH2 0 92.743 24.468 -5.123 -HAS C14 C14 C C1 0 92.717 23.057 -5.651 -HAS C15 C15 C C 0 93.570 22.423 -6.476 -HAS C16 C16 C CH2 0 93.277 21.003 -6.926 -HAS C17 C17 C CH2 0 93.673 19.913 -5.909 -HAS C18 C18 C C1 0 93.059 18.557 -6.163 -HAS C19 C19 C C 0 93.222 17.396 -5.504 -HAS C20 C20 C CH2 0 92.794 16.090 -6.148 -HAS C21 C21 C CH2 0 93.731 15.616 -7.274 -HAS C22 C22 C C1 0 93.581 14.156 -7.627 -HAS C23 C23 C C 0 94.390 13.105 -7.405 -HAS C24 C24 C CH2 0 94.176 11.809 -8.167 -HAS C25 C25 C CH3 0 95.573 13.085 -6.459 -HAS C26 C26 C CH3 0 94.841 23.019 -7.044 -HAS C27 C27 C CH3 0 93.862 17.248 -4.140 -HAS C28 C28 C CH2 0 94.700 11.834 -9.621 -HAS C29 C29 C C1 0 94.981 10.483 -10.239 -HAS C30 C30 C C 0 95.052 10.098 -11.520 -HAS C31 C31 C CH3 0 95.630 8.740 -11.892 -HAS C32 C32 C CH3 0 94.630 10.919 -12.734 -HAS HHA HHA H H 0 83.704 27.133 1.302 -HAS HHB HHB H H 0 88.140 29.549 -2.289 -HAS HHC HHC H H 0 91.030 24.200 -1.098 -HAS HHD HHD H H 0 88.401 24.701 4.503 -HAS HMA1 HMA1 H H 0 86.458 24.023 5.601 -HAS HMA2 HMA2 H H 0 84.901 23.909 5.376 -HAS HMA3 HMA3 H H 0 85.502 25.178 6.109 -HAS HAA1 HAA1 H H 0 83.091 25.131 4.384 -HAS HAA2 HAA2 H H 0 82.741 25.872 3.044 -HAS HBA1 HBA1 H H 0 83.157 27.961 4.052 -HAS HBA2 HBA2 H H 0 83.574 27.237 5.402 -HAS HMB1 HMB1 H H 0 91.301 28.941 -3.766 -HAS HMB2 HMB2 H H 0 89.792 29.401 -3.855 -HAS HMB3 HMB3 H H 0 90.293 28.173 -4.714 -HAS HMC1 HMC1 H H 0 92.927 23.259 1.984 -HAS HMC2 HMC2 H H 0 92.667 23.461 0.441 -HAS HMC3 HMC3 H H 0 92.124 22.165 1.169 -HAS HAC HAC H H 0 91.524 22.482 3.911 -HAS HBC1 HBC1 H H 0 91.304 23.022 5.976 -HAS HBC2 HBC2 H H 0 90.350 24.288 5.590 -HAS HMD HMD H H 0 84.734 31.296 -1.828 -HAS HAD1 HAD1 H H 0 83.435 30.656 0.005 -HAS HAD2 HAD2 H H 0 83.140 29.470 0.992 -HAS HBD1 HBD1 H H 0 82.234 28.208 -0.821 -HAS HBD2 HBD2 H H 0 82.475 29.453 -1.778 -HAS H11 H11 H H 0 92.345 26.741 -3.749 -HAS HO1 HO1 H H 0 93.761 25.678 -2.544 -HAS H121 H121 H H 0 90.829 24.990 -4.547 -HAS H122 H122 H H 0 91.524 24.031 -3.509 -HAS H131 H131 H H 0 93.630 24.641 -4.736 -HAS H132 H132 H H 0 92.651 25.088 -5.878 -HAS H14 H14 H H 0 91.968 22.546 -5.356 -HAS H161 H161 H H 0 93.745 20.827 -7.769 -HAS H162 H162 H H 0 92.317 20.926 -7.108 -HAS H171 H171 H H 0 93.421 20.212 -5.012 -HAS H172 H172 H H 0 94.647 19.823 -5.907 -HAS H18 H18 H H 0 92.520 18.515 -6.948 -HAS H201 H201 H H 0 91.895 16.204 -6.520 -HAS H202 H202 H H 0 92.740 15.390 -5.464 -HAS H211 H211 H H 0 94.656 15.799 -7.019 -HAS H212 H212 H H 0 93.559 16.152 -8.073 -HAS H22 H22 H H 0 92.802 13.981 -8.145 -HAS H241 H241 H H 0 93.216 11.613 -8.187 -HAS H242 H242 H H 0 94.611 11.073 -7.686 -HAS H251 H251 H H 0 95.592 13.890 -5.922 -HAS H252 H252 H H 0 96.396 13.025 -6.968 -HAS H253 H253 H H 0 95.508 12.319 -5.867 -HAS H261 H261 H H 0 95.161 23.735 -6.477 -HAS H262 H262 H H 0 94.666 23.370 -7.930 -HAS H263 H263 H H 0 95.531 22.339 -7.101 -HAS H271 H271 H H 0 93.980 18.113 -3.723 -HAS H272 H272 H H 0 94.726 16.819 -4.233 -HAS H273 H273 H H 0 93.296 16.704 -3.568 -HAS H281 H281 H H 0 95.519 12.369 -9.651 -HAS H282 H282 H H 0 94.049 12.310 -10.172 -HAS H29 H29 H H 0 95.190 9.814 -9.594 -HAS H311 H311 H H 0 95.903 8.258 -11.096 -HAS H312 H312 H H 0 96.404 8.859 -12.465 -HAS H313 H313 H H 0 94.962 8.217 -12.362 -HAS H321 H321 H H 0 94.120 11.693 -12.458 -HAS H322 H322 H H 0 94.078 10.379 -13.323 -HAS H323 H323 H H 0 95.417 11.214 -13.217 +HAS FE FE FE FE 2.00 87.433 26.402 0.693 +HAS CHA CHA C C1 0 84.656 28.089 1.744 +HAS CHB CHB C C1 0 88.129 28.916 -1.536 +HAS CHC CHC C C1 0 90.248 24.764 -0.281 +HAS CHD CHD C C1 0 86.793 23.954 3.014 +HAS NA NA N NRD5 -1 85.955 26.073 2.169 +HAS C1A C1A C CR5 0 84.880 26.869 2.403 +HAS C2A C2A C CR5 0 84.080 26.272 3.360 +HAS C3A C3A C CR5 0 84.686 25.102 3.722 +HAS C4A C4A C CR5 0 85.844 24.991 2.984 +HAS CMA CMA C CH3 0 84.161 24.132 4.751 +HAS OMD OMD O O 0 87.053 31.742 -2.402 +HAS CAA CAA C CH2 0 82.789 26.823 3.912 +HAS CBA CBA C CH2 0 82.971 27.768 5.096 +HAS CGA CGA C C 0 81.669 28.236 5.740 +HAS O1A O1A O O 0 81.114 27.473 6.558 +HAS O2A O2A O OC -1 81.225 29.358 5.417 +HAS NB NB N NRD5 1 88.979 26.792 -0.709 +HAS C1B C1B C CR5 0 89.066 27.865 -1.540 +HAS C2B C2B C CR5 0 90.186 27.733 -2.331 +HAS C3B C3B C CR5 0 90.811 26.541 -1.991 +HAS C4B C4B C CR5 0 90.031 25.974 -0.968 +HAS CMB CMB C CH3 0 90.673 28.681 -3.398 +HAS NC NC N NRD5 -1 88.392 24.615 1.274 +HAS C1C C1C C CR5 0 89.544 24.128 0.758 +HAS C2C C2C C CR5 0 89.894 22.950 1.419 +HAS C3C C3C C CR5 0 88.900 22.692 2.404 +HAS C4C C4C C CR5 0 87.983 23.737 2.271 +HAS CMC CMC C CH3 0 91.113 22.107 1.157 +HAS CAC CAC C C1 0 88.762 21.566 3.381 +HAS CBC CBC C C2 0 89.381 20.422 3.586 +HAS ND ND N NRD5 1 86.516 28.232 0.188 +HAS C1D C1D C CR5 0 86.968 29.145 -0.759 +HAS C2D C2D C CR5 0 86.117 30.249 -0.795 +HAS C3D C3D C CR5 0 85.115 29.983 0.181 +HAS C4D C4D C CR5 0 85.390 28.747 0.743 +HAS CMD CMD C C1 0 86.181 31.452 -1.609 +HAS CAD CAD C CH2 0 83.955 30.878 0.524 +HAS CBD CBD C CH2 0 82.689 30.585 -0.276 +HAS CGD CGD C C 0 81.459 31.369 0.172 +HAS O1D O1D O O 0 81.142 32.386 -0.480 +HAS O2D O2D O OC -1 80.832 30.954 1.169 +HAS C11 C11 C CH1 0 92.082 25.985 -2.609 +HAS O11 O11 O OH1 0 93.016 25.701 -1.553 +HAS C12 C12 C CH2 0 91.813 24.753 -3.503 +HAS C13 C13 C CH2 0 92.889 24.421 -4.548 +HAS C14 C14 C C1 0 92.777 23.056 -5.181 +HAS C15 C15 C C 0 93.223 22.595 -6.365 +HAS C16 C16 C CH2 0 92.972 21.151 -6.764 +HAS C17 C17 C CH2 0 94.065 20.161 -6.314 +HAS C18 C18 C C1 0 93.837 18.729 -6.744 +HAS C19 C19 C C 0 94.402 17.587 -6.309 +HAS C20 C20 C CH2 0 93.922 16.247 -6.839 +HAS C21 C21 C CH2 0 94.644 15.743 -8.106 +HAS C22 C22 C C1 0 94.633 14.236 -8.233 +HAS C23 C23 C C 0 95.602 13.314 -8.076 +HAS C24 C24 C CH2 0 95.248 11.837 -8.097 +HAS C25 C25 C CH3 0 97.080 13.594 -7.891 +HAS C26 C26 C CH3 0 93.990 23.399 -7.395 +HAS C27 C27 C CH3 0 95.530 17.492 -5.303 +HAS C28 C28 C CH2 0 95.190 11.195 -9.497 +HAS C29 C29 C C1 0 94.832 9.726 -9.494 +HAS C30 C30 C C 0 94.480 8.910 -10.494 +HAS C31 C31 C CH3 0 94.118 7.455 -10.225 +HAS C32 C32 C CH3 0 94.401 9.281 -11.971 +HAS HHA HHA H H 0 83.875 28.544 2.021 +HAS HHB HHB H H 0 88.287 29.592 -2.176 +HAS HHC HHC H H 0 90.998 24.280 -0.594 +HAS HHD HHD H H 0 86.607 23.276 3.646 +HAS HMA1 HMA1 H H 0 84.583 23.265 4.644 +HAS HMA2 HMA2 H H 0 83.203 24.020 4.643 +HAS HMA3 HMA3 H H 0 84.347 24.470 5.641 +HAS HAA1 HAA1 H H 0 82.199 26.088 4.184 +HAS HAA2 HAA2 H H 0 82.309 27.303 3.201 +HAS HBA1 HBA1 H H 0 83.474 28.560 4.795 +HAS HBA2 HBA2 H H 0 83.515 27.316 5.781 +HAS HMB1 HMB1 H H 0 91.615 28.874 -3.262 +HAS HMB2 HMB2 H H 0 90.179 29.514 -3.365 +HAS HMB3 HMB3 H H 0 90.553 28.274 -4.272 +HAS HMC1 HMC1 H H 0 91.427 21.719 1.988 +HAS HMC2 HMC2 H H 0 91.823 22.651 0.783 +HAS HMC3 HMC3 H H 0 90.890 21.396 0.534 +HAS HAC HAC H H 0 88.086 21.683 4.029 +HAS HBC1 HBC1 H H 0 89.124 19.876 4.310 +HAS HBC2 HBC2 H H 0 90.062 20.134 3.003 +HAS HMD HMD H H 0 85.473 32.066 -1.528 +HAS HAD1 HAD1 H H 0 84.207 31.816 0.383 +HAS HAD2 HAD2 H H 0 83.748 30.793 1.481 +HAS HBD1 HBD1 H H 0 82.488 29.623 -0.210 +HAS HBD2 HBD2 H H 0 82.861 30.787 -1.225 +HAS H11 H11 H H 0 92.497 26.678 -3.189 +HAS HO1 HO1 H H 0 93.804 25.602 -1.868 +HAS H121 H121 H H 0 90.963 24.888 -3.972 +HAS H122 H122 H H 0 91.694 23.972 -2.922 +HAS H131 H131 H H 0 93.774 24.500 -4.128 +HAS H132 H132 H H 0 92.853 25.105 -5.249 +HAS H14 H14 H H 0 92.324 22.421 -4.633 +HAS H161 H161 H H 0 92.884 21.096 -7.739 +HAS H162 H162 H H 0 92.116 20.861 -6.383 +HAS H171 H171 H H 0 94.132 20.194 -5.339 +HAS H172 H172 H H 0 94.927 20.463 -6.663 +HAS H18 H18 H H 0 93.200 18.635 -7.447 +HAS H201 H201 H H 0 92.965 16.314 -7.038 +HAS H202 H202 H H 0 94.019 15.574 -6.131 +HAS H211 H211 H H 0 95.561 16.073 -8.105 +HAS H212 H212 H H 0 94.210 16.131 -8.892 +HAS H22 H22 H H 0 93.776 13.899 -8.474 +HAS H241 H241 H H 0 94.374 11.721 -7.669 +HAS H242 H242 H H 0 95.899 11.343 -7.556 +HAS H251 H251 H H 0 97.260 14.540 -7.954 +HAS H252 H252 H H 0 97.589 13.135 -8.579 +HAS H253 H253 H H 0 97.365 13.276 -7.021 +HAS H261 H261 H H 0 94.154 24.296 -7.076 +HAS H262 H262 H H 0 93.479 23.447 -8.217 +HAS H263 H263 H H 0 94.842 22.971 -7.575 +HAS H271 H271 H H 0 95.828 18.373 -5.038 +HAS H272 H272 H H 0 96.278 17.015 -5.695 +HAS H273 H273 H H 0 95.225 17.013 -4.517 +HAS H281 H281 H H 0 96.057 11.309 -9.934 +HAS H282 H282 H H 0 94.536 11.681 -10.038 +HAS H29 H29 H H 0 94.880 9.327 -8.630 +HAS H311 H311 H H 0 94.166 7.264 -9.275 +HAS H312 H312 H H 0 94.735 6.872 -10.694 +HAS H313 H313 H H 0 93.215 7.279 -10.534 +HAS H321 H321 H H 0 94.654 10.205 -12.104 +HAS H322 H322 H H 0 93.495 9.156 -12.293 +HAS H323 H323 H H 0 95.002 8.717 -12.484 loop_ _chem_comp_tree.comp_id @@ -432,10 +431,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HAS FE NA SING n 1.9 0.06 1.9 0.06 -HAS FE NB SING n 1.9 0.06 1.9 0.06 -HAS FE NC SING n 1.9 0.06 1.9 0.06 -HAS FE ND SING n 1.9 0.06 1.9 0.06 +HAS FE NA SINGLE n 2.04 0.09 2.04 0.09 +HAS FE NB SINGLE n 2.04 0.09 2.04 0.09 +HAS FE NC SINGLE n 2.04 0.09 2.04 0.09 +HAS FE ND SINGLE n 2.04 0.09 2.04 0.09 HAS CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HAS CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HAS CHB C1D DOUBLE n 1.407 0.0200 1.407 0.0200 @@ -574,242 +573,250 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HAS C1A CHA C4D 124.237 3.00 -HAS C1A CHA HHA 117.882 3.00 -HAS C4D CHA HHA 117.882 3.00 -HAS C1D CHB C1B 124.237 3.00 -HAS C1D CHB HHB 117.882 3.00 -HAS C1B CHB HHB 117.882 3.00 -HAS C4B CHC C1C 124.237 3.00 -HAS C4B CHC HHC 117.882 3.00 -HAS C1C CHC HHC 117.882 3.00 -HAS C4C CHD C4A 124.237 3.00 -HAS C4C CHD HHD 117.882 3.00 -HAS C4A CHD HHD 117.882 3.00 -HAS C1A NA C4A 105.249 3.00 -HAS CHA C1A NA 122.751 3.00 -HAS CHA C1A C2A 128.506 3.00 -HAS NA C1A C2A 108.743 1.50 -HAS C1A C2A C3A 108.632 3.00 -HAS C1A C2A CAA 125.377 3.00 -HAS C3A C2A CAA 125.990 1.50 -HAS C2A C3A C4A 108.632 3.00 -HAS C2A C3A CMA 124.744 3.00 -HAS C4A C3A CMA 126.624 1.50 -HAS CHD C4A NA 122.751 3.00 -HAS CHD C4A C3A 128.506 3.00 -HAS NA C4A C3A 108.743 1.50 -HAS C3A CMA HMA1 109.572 1.50 -HAS C3A CMA HMA2 109.572 1.50 -HAS C3A CMA HMA3 109.572 1.50 -HAS HMA1 CMA HMA2 109.322 1.87 -HAS HMA1 CMA HMA3 109.322 1.87 -HAS HMA2 CMA HMA3 109.322 1.87 -HAS C2A CAA CBA 113.932 3.00 -HAS C2A CAA HAA1 109.001 1.50 -HAS C2A CAA HAA2 109.001 1.50 -HAS CBA CAA HAA1 108.631 1.50 -HAS CBA CAA HAA2 108.631 1.50 -HAS HAA1 CAA HAA2 107.419 2.31 -HAS CAA CBA CGA 114.716 3.00 -HAS CAA CBA HBA1 108.790 1.50 -HAS CAA CBA HBA2 108.790 1.50 -HAS CGA CBA HBA1 108.586 1.50 -HAS CGA CBA HBA2 108.586 1.50 -HAS HBA1 CBA HBA2 107.505 1.50 -HAS CBA CGA O1A 117.968 3.00 -HAS CBA CGA O2A 117.968 3.00 -HAS O1A CGA O2A 124.063 1.82 -HAS C1B NB C4B 105.249 3.00 -HAS CHB C1B NB 122.751 3.00 -HAS CHB C1B C2B 128.506 3.00 -HAS NB C1B C2B 108.743 1.50 -HAS C1B C2B C3B 108.632 3.00 -HAS C1B C2B CMB 126.744 1.50 -HAS C3B C2B CMB 124.624 3.00 -HAS C2B C3B C4B 108.632 3.00 -HAS C2B C3B C11 125.684 3.00 -HAS C4B C3B C11 125.684 3.00 -HAS CHC C4B NB 122.751 3.00 -HAS CHC C4B C3B 128.506 3.00 -HAS NB C4B C3B 108.743 1.50 -HAS C2B CMB HMB1 109.572 1.50 -HAS C2B CMB HMB2 109.572 1.50 -HAS C2B CMB HMB3 109.572 1.50 -HAS HMB1 CMB HMB2 109.322 1.87 -HAS HMB1 CMB HMB3 109.322 1.87 -HAS HMB2 CMB HMB3 109.322 1.87 -HAS C1C NC C4C 105.796 3.00 -HAS CHC C1C NC 122.477 3.00 -HAS CHC C1C C2C 128.232 3.00 -HAS NC C1C C2C 109.291 1.50 -HAS C1C C2C C3C 108.186 3.00 -HAS C1C C2C CMC 126.778 1.50 -HAS C3C C2C CMC 125.036 3.00 -HAS C2C C3C C4C 107.432 3.00 -HAS C2C C3C CAC 125.770 3.00 -HAS C4C C3C CAC 126.798 3.00 -HAS CHD C4C NC 121.757 3.00 -HAS CHD C4C C3C 128.949 3.00 -HAS NC C4C C3C 109.294 2.29 -HAS C2C CMC HMC1 109.572 1.50 -HAS C2C CMC HMC2 109.572 1.50 -HAS C2C CMC HMC3 109.572 1.50 -HAS HMC1 CMC HMC2 109.322 1.87 -HAS HMC1 CMC HMC3 109.322 1.87 -HAS HMC2 CMC HMC3 109.322 1.87 -HAS C3C CAC CBC 127.109 3.00 -HAS C3C CAC HAC 116.019 1.61 -HAS CBC CAC HAC 116.872 2.59 -HAS CAC CBC HBC1 119.970 1.50 -HAS CAC CBC HBC2 119.970 1.50 -HAS HBC1 CBC HBC2 120.061 1.50 -HAS C1D ND C4D 105.796 3.00 -HAS CHB C1D ND 121.757 3.00 -HAS CHB C1D C2D 128.949 3.00 -HAS ND C1D C2D 109.294 2.29 -HAS C1D C2D C3D 107.432 3.00 -HAS C1D C2D CMD 128.419 3.00 -HAS C3D C2D CMD 124.148 3.00 -HAS C2D C3D C4D 108.186 3.00 -HAS C2D C3D CAD 125.741 1.55 -HAS C4D C3D CAD 126.072 3.00 -HAS CHA C4D ND 122.477 3.00 -HAS CHA C4D C3D 128.232 3.00 -HAS ND C4D C3D 109.291 1.50 -HAS OMD CMD C2D 125.241 2.01 -HAS OMD CMD HMD 117.560 1.50 -HAS C2D CMD HMD 117.196 1.50 -HAS C3D CAD CBD 113.932 3.00 -HAS C3D CAD HAD1 109.001 1.50 -HAS C3D CAD HAD2 109.001 1.50 -HAS CBD CAD HAD1 108.631 1.50 -HAS CBD CAD HAD2 108.631 1.50 -HAS HAD1 CAD HAD2 107.419 2.31 -HAS CAD CBD CGD 114.716 3.00 -HAS CAD CBD HBD1 108.790 1.50 -HAS CAD CBD HBD2 108.790 1.50 -HAS CGD CBD HBD1 108.586 1.50 -HAS CGD CBD HBD2 108.586 1.50 -HAS HBD1 CBD HBD2 107.505 1.50 -HAS CBD CGD O1D 117.968 3.00 -HAS CBD CGD O2D 117.968 3.00 -HAS O1D CGD O2D 124.063 1.82 -HAS C3B C11 O11 108.273 2.37 -HAS C3B C11 C12 111.578 1.85 -HAS C3B C11 H11 108.777 1.50 -HAS O11 C11 C12 110.778 3.00 -HAS O11 C11 H11 108.156 1.50 -HAS C12 C11 H11 107.263 1.50 -HAS C11 O11 HO1 108.896 3.00 -HAS C11 C12 C13 113.393 3.00 -HAS C11 C12 H121 108.970 1.50 -HAS C11 C12 H122 108.970 1.50 -HAS C13 C12 H121 108.873 1.50 -HAS C13 C12 H122 108.873 1.50 -HAS H121 C12 H122 107.693 2.03 -HAS C12 C13 C14 113.337 3.00 -HAS C12 C13 H131 108.870 1.50 -HAS C12 C13 H132 108.870 1.50 -HAS C14 C13 H131 109.189 1.50 -HAS C14 C13 H132 109.189 1.50 -HAS H131 C13 H132 107.682 2.95 -HAS C13 C14 C15 128.138 1.50 -HAS C13 C14 H14 115.645 2.32 -HAS C15 C14 H14 116.218 1.50 -HAS C14 C15 C16 121.019 1.50 -HAS C14 C15 C26 123.875 1.50 -HAS C16 C15 C26 115.106 1.50 -HAS C15 C16 C17 113.569 3.00 -HAS C15 C16 H161 108.787 1.50 -HAS C15 C16 H162 108.787 1.50 -HAS C17 C16 H161 108.900 1.50 -HAS C17 C16 H162 108.900 1.50 -HAS H161 C16 H162 107.670 1.50 -HAS C16 C17 C18 112.257 3.00 -HAS C16 C17 H171 109.163 1.50 -HAS C16 C17 H172 109.163 1.50 -HAS C18 C17 H171 109.189 1.50 -HAS C18 C17 H172 109.189 1.50 -HAS H171 C17 H172 107.682 2.95 -HAS C17 C18 C19 128.138 1.50 -HAS C17 C18 H18 115.645 2.32 -HAS C19 C18 H18 116.218 1.50 -HAS C18 C19 C20 121.019 1.50 -HAS C18 C19 C27 123.875 1.50 -HAS C20 C19 C27 115.106 1.50 -HAS C19 C20 C21 113.569 3.00 -HAS C19 C20 H201 108.787 1.50 -HAS C19 C20 H202 108.787 1.50 -HAS C21 C20 H201 108.900 1.50 -HAS C21 C20 H202 108.900 1.50 -HAS H201 C20 H202 107.670 1.50 -HAS C20 C21 C22 112.257 3.00 -HAS C20 C21 H211 109.163 1.50 -HAS C20 C21 H212 109.163 1.50 -HAS C22 C21 H211 109.189 1.50 -HAS C22 C21 H212 109.189 1.50 -HAS H211 C21 H212 107.682 2.95 -HAS C21 C22 C23 128.138 1.50 -HAS C21 C22 H22 115.645 2.32 -HAS C23 C22 H22 116.218 1.50 -HAS C22 C23 C24 121.019 1.50 -HAS C22 C23 C25 123.875 1.50 -HAS C24 C23 C25 115.106 1.50 -HAS C23 C24 C28 113.569 3.00 -HAS C23 C24 H241 108.787 1.50 -HAS C23 C24 H242 108.787 1.50 -HAS C28 C24 H241 108.900 1.50 -HAS C28 C24 H242 108.900 1.50 -HAS H241 C24 H242 107.670 1.50 -HAS C23 C25 H251 109.593 1.50 -HAS C23 C25 H252 109.593 1.50 -HAS C23 C25 H253 109.593 1.50 -HAS H251 C25 H252 109.310 2.16 -HAS H251 C25 H253 109.310 2.16 -HAS H252 C25 H253 109.310 2.16 -HAS C15 C26 H261 109.593 1.50 -HAS C15 C26 H262 109.593 1.50 -HAS C15 C26 H263 109.593 1.50 -HAS H261 C26 H262 109.310 2.16 -HAS H261 C26 H263 109.310 2.16 -HAS H262 C26 H263 109.310 2.16 -HAS C19 C27 H271 109.593 1.50 -HAS C19 C27 H272 109.593 1.50 -HAS C19 C27 H273 109.593 1.50 -HAS H271 C27 H272 109.310 2.16 -HAS H271 C27 H273 109.310 2.16 -HAS H272 C27 H273 109.310 2.16 -HAS C24 C28 C29 112.257 3.00 -HAS C24 C28 H281 109.163 1.50 -HAS C24 C28 H282 109.163 1.50 -HAS C29 C28 H281 109.189 1.50 -HAS C29 C28 H282 109.189 1.50 -HAS H281 C28 H282 107.682 2.95 -HAS C28 C29 C30 128.168 1.83 -HAS C28 C29 H29 115.670 2.32 -HAS C30 C29 H29 116.162 1.50 -HAS C29 C30 C31 122.695 2.79 -HAS C29 C30 C32 122.691 2.79 -HAS C31 C30 C32 114.605 1.50 -HAS C30 C31 H311 109.631 1.50 -HAS C30 C31 H312 109.631 1.50 -HAS C30 C31 H313 109.631 1.50 -HAS H311 C31 H312 109.310 2.16 -HAS H311 C31 H313 109.310 2.16 -HAS H312 C31 H313 109.310 2.16 -HAS C30 C32 H321 109.631 1.50 -HAS C30 C32 H322 109.631 1.50 -HAS C30 C32 H323 109.631 1.50 -HAS H321 C32 H322 109.310 2.16 -HAS H321 C32 H323 109.310 2.16 -HAS H322 C32 H323 109.310 2.16 -HAS NB FE ND 90.0 5.0 -HAS NB FE NA 180.0 5.0 -HAS NB FE NC 90.0 5.0 -HAS ND FE NA 90.0 5.0 -HAS ND FE NC 180.0 5.0 -HAS NA FE NC 90.0 5.0 +HAS FE NA C1A 127.3755 5.0 +HAS FE NA C4A 127.3755 5.0 +HAS FE NB C1B 127.3755 5.0 +HAS FE NB C4B 127.3755 5.0 +HAS FE NC C1C 127.1020 5.0 +HAS FE NC C4C 127.1020 5.0 +HAS FE ND C1D 127.1020 5.0 +HAS FE ND C4D 127.1020 5.0 +HAS C1A CHA C4D 124.237 3.00 +HAS C1A CHA HHA 117.882 3.00 +HAS C4D CHA HHA 117.882 3.00 +HAS C1D CHB C1B 124.237 3.00 +HAS C1D CHB HHB 117.882 3.00 +HAS C1B CHB HHB 117.882 3.00 +HAS C4B CHC C1C 124.237 3.00 +HAS C4B CHC HHC 117.882 3.00 +HAS C1C CHC HHC 117.882 3.00 +HAS C4C CHD C4A 124.237 3.00 +HAS C4C CHD HHD 117.882 3.00 +HAS C4A CHD HHD 117.882 3.00 +HAS C1A NA C4A 105.249 3.00 +HAS CHA C1A NA 122.751 3.00 +HAS CHA C1A C2A 128.506 3.00 +HAS NA C1A C2A 108.743 1.50 +HAS C1A C2A C3A 108.632 3.00 +HAS C1A C2A CAA 125.377 3.00 +HAS C3A C2A CAA 125.990 1.50 +HAS C2A C3A C4A 108.632 3.00 +HAS C2A C3A CMA 124.744 3.00 +HAS C4A C3A CMA 126.624 1.50 +HAS CHD C4A NA 122.751 3.00 +HAS CHD C4A C3A 128.506 3.00 +HAS NA C4A C3A 108.743 1.50 +HAS C3A CMA HMA1 109.572 1.50 +HAS C3A CMA HMA2 109.572 1.50 +HAS C3A CMA HMA3 109.572 1.50 +HAS HMA1 CMA HMA2 109.322 1.87 +HAS HMA1 CMA HMA3 109.322 1.87 +HAS HMA2 CMA HMA3 109.322 1.87 +HAS C2A CAA CBA 113.932 3.00 +HAS C2A CAA HAA1 109.001 1.50 +HAS C2A CAA HAA2 109.001 1.50 +HAS CBA CAA HAA1 108.631 1.50 +HAS CBA CAA HAA2 108.631 1.50 +HAS HAA1 CAA HAA2 107.419 2.31 +HAS CAA CBA CGA 114.716 3.00 +HAS CAA CBA HBA1 108.790 1.50 +HAS CAA CBA HBA2 108.790 1.50 +HAS CGA CBA HBA1 108.586 1.50 +HAS CGA CBA HBA2 108.586 1.50 +HAS HBA1 CBA HBA2 107.505 1.50 +HAS CBA CGA O1A 117.968 3.00 +HAS CBA CGA O2A 117.968 3.00 +HAS O1A CGA O2A 124.063 1.82 +HAS C1B NB C4B 105.249 3.00 +HAS CHB C1B NB 122.751 3.00 +HAS CHB C1B C2B 128.506 3.00 +HAS NB C1B C2B 108.743 1.50 +HAS C1B C2B C3B 108.632 3.00 +HAS C1B C2B CMB 126.744 1.50 +HAS C3B C2B CMB 124.624 3.00 +HAS C2B C3B C4B 108.632 3.00 +HAS C2B C3B C11 125.684 3.00 +HAS C4B C3B C11 125.684 3.00 +HAS CHC C4B NB 122.751 3.00 +HAS CHC C4B C3B 128.506 3.00 +HAS NB C4B C3B 108.743 1.50 +HAS C2B CMB HMB1 109.572 1.50 +HAS C2B CMB HMB2 109.572 1.50 +HAS C2B CMB HMB3 109.572 1.50 +HAS HMB1 CMB HMB2 109.322 1.87 +HAS HMB1 CMB HMB3 109.322 1.87 +HAS HMB2 CMB HMB3 109.322 1.87 +HAS C1C NC C4C 105.796 3.00 +HAS CHC C1C NC 122.477 3.00 +HAS CHC C1C C2C 128.232 3.00 +HAS NC C1C C2C 109.291 1.50 +HAS C1C C2C C3C 108.186 3.00 +HAS C1C C2C CMC 126.778 1.50 +HAS C3C C2C CMC 125.036 3.00 +HAS C2C C3C C4C 107.432 3.00 +HAS C2C C3C CAC 125.770 3.00 +HAS C4C C3C CAC 126.798 3.00 +HAS CHD C4C NC 121.757 3.00 +HAS CHD C4C C3C 128.949 3.00 +HAS NC C4C C3C 109.294 2.29 +HAS C2C CMC HMC1 109.572 1.50 +HAS C2C CMC HMC2 109.572 1.50 +HAS C2C CMC HMC3 109.572 1.50 +HAS HMC1 CMC HMC2 109.322 1.87 +HAS HMC1 CMC HMC3 109.322 1.87 +HAS HMC2 CMC HMC3 109.322 1.87 +HAS C3C CAC CBC 127.109 3.00 +HAS C3C CAC HAC 116.019 1.61 +HAS CBC CAC HAC 116.872 2.59 +HAS CAC CBC HBC1 119.970 1.50 +HAS CAC CBC HBC2 119.970 1.50 +HAS HBC1 CBC HBC2 120.061 1.50 +HAS C1D ND C4D 105.796 3.00 +HAS CHB C1D ND 121.757 3.00 +HAS CHB C1D C2D 128.949 3.00 +HAS ND C1D C2D 109.294 2.29 +HAS C1D C2D C3D 107.432 3.00 +HAS C1D C2D CMD 128.419 3.00 +HAS C3D C2D CMD 124.148 3.00 +HAS C2D C3D C4D 108.186 3.00 +HAS C2D C3D CAD 125.741 1.55 +HAS C4D C3D CAD 126.072 3.00 +HAS CHA C4D ND 122.477 3.00 +HAS CHA C4D C3D 128.232 3.00 +HAS ND C4D C3D 109.291 1.50 +HAS OMD CMD C2D 125.241 2.01 +HAS OMD CMD HMD 117.560 1.50 +HAS C2D CMD HMD 117.196 1.50 +HAS C3D CAD CBD 113.932 3.00 +HAS C3D CAD HAD1 109.001 1.50 +HAS C3D CAD HAD2 109.001 1.50 +HAS CBD CAD HAD1 108.631 1.50 +HAS CBD CAD HAD2 108.631 1.50 +HAS HAD1 CAD HAD2 107.419 2.31 +HAS CAD CBD CGD 114.716 3.00 +HAS CAD CBD HBD1 108.790 1.50 +HAS CAD CBD HBD2 108.790 1.50 +HAS CGD CBD HBD1 108.586 1.50 +HAS CGD CBD HBD2 108.586 1.50 +HAS HBD1 CBD HBD2 107.505 1.50 +HAS CBD CGD O1D 117.968 3.00 +HAS CBD CGD O2D 117.968 3.00 +HAS O1D CGD O2D 124.063 1.82 +HAS C3B C11 O11 108.273 2.37 +HAS C3B C11 C12 111.578 1.85 +HAS C3B C11 H11 108.777 1.50 +HAS O11 C11 C12 110.778 3.00 +HAS O11 C11 H11 108.156 1.50 +HAS C12 C11 H11 107.263 1.50 +HAS C11 O11 HO1 108.896 3.00 +HAS C11 C12 C13 113.393 3.00 +HAS C11 C12 H121 108.970 1.50 +HAS C11 C12 H122 108.970 1.50 +HAS C13 C12 H121 108.873 1.50 +HAS C13 C12 H122 108.873 1.50 +HAS H121 C12 H122 107.693 2.03 +HAS C12 C13 C14 113.337 3.00 +HAS C12 C13 H131 108.870 1.50 +HAS C12 C13 H132 108.870 1.50 +HAS C14 C13 H131 109.189 1.50 +HAS C14 C13 H132 109.189 1.50 +HAS H131 C13 H132 107.682 2.95 +HAS C13 C14 C15 128.138 1.50 +HAS C13 C14 H14 115.645 2.32 +HAS C15 C14 H14 116.218 1.50 +HAS C14 C15 C16 121.019 1.50 +HAS C14 C15 C26 123.875 1.50 +HAS C16 C15 C26 115.106 1.50 +HAS C15 C16 C17 113.569 3.00 +HAS C15 C16 H161 108.787 1.50 +HAS C15 C16 H162 108.787 1.50 +HAS C17 C16 H161 108.900 1.50 +HAS C17 C16 H162 108.900 1.50 +HAS H161 C16 H162 107.670 1.50 +HAS C16 C17 C18 112.257 3.00 +HAS C16 C17 H171 109.163 1.50 +HAS C16 C17 H172 109.163 1.50 +HAS C18 C17 H171 109.189 1.50 +HAS C18 C17 H172 109.189 1.50 +HAS H171 C17 H172 107.682 2.95 +HAS C17 C18 C19 128.138 1.50 +HAS C17 C18 H18 115.645 2.32 +HAS C19 C18 H18 116.218 1.50 +HAS C18 C19 C20 121.019 1.50 +HAS C18 C19 C27 123.875 1.50 +HAS C20 C19 C27 115.106 1.50 +HAS C19 C20 C21 113.569 3.00 +HAS C19 C20 H201 108.787 1.50 +HAS C19 C20 H202 108.787 1.50 +HAS C21 C20 H201 108.900 1.50 +HAS C21 C20 H202 108.900 1.50 +HAS H201 C20 H202 107.670 1.50 +HAS C20 C21 C22 112.257 3.00 +HAS C20 C21 H211 109.163 1.50 +HAS C20 C21 H212 109.163 1.50 +HAS C22 C21 H211 109.189 1.50 +HAS C22 C21 H212 109.189 1.50 +HAS H211 C21 H212 107.682 2.95 +HAS C21 C22 C23 128.138 1.50 +HAS C21 C22 H22 115.645 2.32 +HAS C23 C22 H22 116.218 1.50 +HAS C22 C23 C24 121.019 1.50 +HAS C22 C23 C25 123.875 1.50 +HAS C24 C23 C25 115.106 1.50 +HAS C23 C24 C28 113.569 3.00 +HAS C23 C24 H241 108.787 1.50 +HAS C23 C24 H242 108.787 1.50 +HAS C28 C24 H241 108.900 1.50 +HAS C28 C24 H242 108.900 1.50 +HAS H241 C24 H242 107.670 1.50 +HAS C23 C25 H251 109.593 1.50 +HAS C23 C25 H252 109.593 1.50 +HAS C23 C25 H253 109.593 1.50 +HAS H251 C25 H252 109.310 2.16 +HAS H251 C25 H253 109.310 2.16 +HAS H252 C25 H253 109.310 2.16 +HAS C15 C26 H261 109.593 1.50 +HAS C15 C26 H262 109.593 1.50 +HAS C15 C26 H263 109.593 1.50 +HAS H261 C26 H262 109.310 2.16 +HAS H261 C26 H263 109.310 2.16 +HAS H262 C26 H263 109.310 2.16 +HAS C19 C27 H271 109.593 1.50 +HAS C19 C27 H272 109.593 1.50 +HAS C19 C27 H273 109.593 1.50 +HAS H271 C27 H272 109.310 2.16 +HAS H271 C27 H273 109.310 2.16 +HAS H272 C27 H273 109.310 2.16 +HAS C24 C28 C29 112.257 3.00 +HAS C24 C28 H281 109.163 1.50 +HAS C24 C28 H282 109.163 1.50 +HAS C29 C28 H281 109.189 1.50 +HAS C29 C28 H282 109.189 1.50 +HAS H281 C28 H282 107.682 2.95 +HAS C28 C29 C30 128.168 1.83 +HAS C28 C29 H29 115.670 2.32 +HAS C30 C29 H29 116.162 1.50 +HAS C29 C30 C31 122.695 2.79 +HAS C29 C30 C32 122.691 2.79 +HAS C31 C30 C32 114.605 1.50 +HAS C30 C31 H311 109.631 1.50 +HAS C30 C31 H312 109.631 1.50 +HAS C30 C31 H313 109.631 1.50 +HAS H311 C31 H312 109.310 2.16 +HAS H311 C31 H313 109.310 2.16 +HAS H312 C31 H313 109.310 2.16 +HAS C30 C32 H321 109.631 1.50 +HAS C30 C32 H322 109.631 1.50 +HAS C30 C32 H323 109.631 1.50 +HAS H321 C32 H322 109.310 2.16 +HAS H321 C32 H323 109.310 2.16 +HAS H322 C32 H323 109.310 2.16 +HAS NB FE ND 89.77 6.92 +HAS NB FE NA 172.48 12.51 +HAS NB FE NC 89.77 6.92 +HAS ND FE NA 89.77 6.92 +HAS ND FE NC 172.48 12.51 +HAS NA FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -821,96 +828,69 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HAS sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HAS sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HAS sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HAS sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HAS sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HAS sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HAS const_15 C2B C1B NB C4B 0.000 0.0 1 -HAS const_91 C3B C4B NB C1B 0.000 0.0 1 -HAS const_17 NB C1B C2B C3B 0.000 0.0 1 -HAS const_20 CHB C1B C2B CMB 0.000 0.0 1 -HAS const_21 C1B C2B C3B C4B 0.000 0.0 1 -HAS const_24 CMB C2B C3B C11 0.000 0.0 1 -HAS sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -HAS const_25 C2B C3B C4B NB 0.000 0.0 1 -HAS const_28 C11 C3B C4B CHC 0.000 0.0 1 -HAS sp2_sp3_25 C2B C3B C11 O11 150.000 20.0 6 -HAS sp2_sp2_69 C2B C1B CHB C1D 180.000 5.0 2 -HAS sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HAS sp2_sp2_65 C2D C1D CHB C1B 180.000 5.0 2 -HAS sp2_sp2_68 ND C1D CHB HHB 180.000 5.0 2 -HAS const_29 C2C C1C NC C4C 0.000 0.0 1 -HAS const_93 C3C C4C NC C1C 0.000 0.0 1 -HAS const_31 NC C1C C2C C3C 0.000 0.0 1 -HAS const_34 CHC C1C C2C CMC 0.000 0.0 1 -HAS const_35 C1C C2C C3C C4C 0.000 0.0 1 -HAS const_38 CMC C2C C3C CAC 0.000 0.0 1 -HAS sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 -HAS const_39 C2C C3C C4C NC 0.000 0.0 1 -HAS const_42 CAC C3C C4C CHD 0.000 0.0 1 -HAS sp2_sp2_95 C2C C3C CAC CBC 180.000 5.0 2 -HAS sp2_sp2_98 C4C C3C CAC HAC 180.000 5.0 2 -HAS sp2_sp2_99 C3C CAC CBC HBC1 180.000 5.0 2 -HAS sp2_sp2_102 HAC CAC CBC HBC2 180.000 5.0 2 -HAS sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HAS sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HAS sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HAS sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HAS const_43 C2D C1D ND C4D 0.000 0.0 1 -HAS const_103 C3D C4D ND C1D 0.000 0.0 1 -HAS const_45 ND C1D C2D C3D 0.000 0.0 1 -HAS const_48 CHB C1D C2D CMD 0.000 0.0 1 -HAS const_49 C1D C2D C3D C4D 0.000 0.0 1 -HAS const_52 CMD C2D C3D CAD 0.000 0.0 1 -HAS sp2_sp2_105 C1D C2D CMD OMD 180.000 5.0 2 -HAS sp2_sp2_108 C3D C2D CMD HMD 180.000 5.0 2 -HAS const_53 C2D C3D C4D ND 0.000 0.0 1 -HAS const_56 CAD C3D C4D CHA 0.000 0.0 1 -HAS sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -HAS sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HAS sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -HAS sp2_sp2_81 C3C C4C CHD C4A 180.000 5.0 2 -HAS sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HAS sp2_sp2_85 C3A C4A CHD C4C 180.000 5.0 2 -HAS sp2_sp2_88 NA C4A CHD HHD 180.000 5.0 2 -HAS sp3_sp3_20 C12 C11 O11 HO1 60.000 10.0 3 -HAS sp3_sp3_25 O11 C11 C12 C13 60.000 10.0 3 -HAS sp3_sp3_31 C11 C12 C13 C14 180.000 10.0 3 -HAS sp2_sp3_50 C15 C14 C13 C12 120.000 20.0 6 -HAS sp2_sp2_109 C13 C14 C15 C16 180.000 5.0 2 -HAS sp2_sp2_112 H14 C14 C15 C26 180.000 5.0 2 -HAS sp2_sp3_56 C14 C15 C16 C17 120.000 20.0 6 -HAS sp2_sp3_61 C14 C15 C26 H261 0.000 20.0 6 -HAS sp3_sp3_40 C15 C16 C17 C18 180.000 10.0 3 -HAS sp2_sp3_68 C19 C18 C17 C16 120.000 20.0 6 -HAS sp2_sp2_113 C17 C18 C19 C20 180.000 5.0 2 -HAS sp2_sp2_116 H18 C18 C19 C27 180.000 5.0 2 -HAS const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HAS const_89 C3A C4A NA C1A 0.000 0.0 1 -HAS sp2_sp3_74 C18 C19 C20 C21 120.000 20.0 6 -HAS sp2_sp3_79 C18 C19 C27 H271 0.000 20.0 6 -HAS sp3_sp3_49 C19 C20 C21 C22 180.000 10.0 3 -HAS sp2_sp3_86 C23 C22 C21 C20 120.000 20.0 6 -HAS sp2_sp2_117 C21 C22 C23 C24 180.000 5.0 2 -HAS sp2_sp2_120 H22 C22 C23 C25 180.000 5.0 2 -HAS sp2_sp3_92 C22 C23 C24 C28 120.000 20.0 6 -HAS sp2_sp3_97 C22 C23 C25 H251 0.000 20.0 6 -HAS sp3_sp3_58 C23 C24 C28 C29 180.000 10.0 3 -HAS sp2_sp3_104 C30 C29 C28 C24 120.000 20.0 6 -HAS const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HAS const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HAS sp2_sp2_121 C28 C29 C30 C31 180.000 5.0 2 -HAS sp2_sp2_124 H29 C29 C30 C32 180.000 5.0 2 -HAS sp2_sp3_109 C29 C30 C31 H311 0.000 20.0 6 -HAS sp2_sp3_115 C29 C30 C32 H321 0.000 20.0 6 -HAS sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HAS const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HAS const_10 CAA C2A C3A CMA 0.000 0.0 1 -HAS const_11 C2A C3A C4A NA 0.000 0.0 1 -HAS const_14 CMA C3A C4A CHD 0.000 0.0 1 -HAS sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +HAS sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HAS sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HAS sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HAS sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HAS const_0 CHB C1B NB C4B 180.000 0.0 1 +HAS const_1 CHC C4B NB C1B 180.000 0.0 1 +HAS const_2 CHB C1B C2B CMB 0.000 0.0 1 +HAS const_3 CMB C2B C3B C11 0.000 0.0 1 +HAS sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HAS const_4 C11 C3B C4B CHC 0.000 0.0 1 +HAS sp2_sp3_3 C2B C3B C11 O11 150.000 20.0 6 +HAS sp2_sp2_3 NB C1B CHB C1D 0.000 5.0 2 +HAS sp2_sp2_4 ND C1D CHB C1B 0.000 5.0 2 +HAS const_5 CHC C1C NC C4C 180.000 0.0 1 +HAS const_6 CHD C4C NC C1C 180.000 0.0 1 +HAS const_7 CHC C1C C2C CMC 0.000 0.0 1 +HAS const_8 CMC C2C C3C CAC 0.000 0.0 1 +HAS sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HAS const_9 CAC C3C C4C CHD 0.000 0.0 1 +HAS sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +HAS sp2_sp2_6 C3C CAC CBC HBC1 180.000 5.0 2 +HAS sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HAS sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HAS const_10 CHB C1D ND C4D 180.000 0.0 1 +HAS const_11 CHA C4D ND C1D 180.000 0.0 1 +HAS const_12 CHB C1D C2D CMD 0.000 0.0 1 +HAS const_13 CMD C2D C3D CAD 0.000 0.0 1 +HAS sp2_sp2_9 C1D C2D CMD OMD 180.000 5.0 2 +HAS const_14 CAD C3D C4D CHA 0.000 0.0 1 +HAS sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HAS sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HAS sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HAS sp2_sp2_10 NC C4C CHD C4A 0.000 5.0 2 +HAS sp2_sp2_11 NA C4A CHD C4C 0.000 5.0 2 +HAS sp3_sp3_3 C12 C11 O11 HO1 60.000 10.0 3 +HAS sp3_sp3_4 O11 C11 C12 C13 60.000 10.0 3 +HAS sp3_sp3_5 C11 C12 C13 C14 180.000 10.0 3 +HAS sp2_sp3_7 C15 C14 C13 C12 120.000 20.0 6 +HAS sp2_sp2_12 C13 C14 C15 C16 180.000 5.0 2 +HAS sp2_sp3_8 C14 C15 C16 C17 120.000 20.0 6 +HAS sp2_sp3_9 C14 C15 C26 H261 0.000 20.0 6 +HAS sp3_sp3_6 C15 C16 C17 C18 180.000 10.0 3 +HAS sp2_sp3_10 C19 C18 C17 C16 120.000 20.0 6 +HAS sp2_sp2_13 C17 C18 C19 C20 180.000 5.0 2 +HAS const_15 CHA C1A NA C4A 180.000 0.0 1 +HAS const_16 CHD C4A NA C1A 180.000 0.0 1 +HAS sp2_sp3_11 C18 C19 C20 C21 120.000 20.0 6 +HAS sp2_sp3_12 C18 C19 C27 H271 0.000 20.0 6 +HAS sp3_sp3_7 C19 C20 C21 C22 180.000 10.0 3 +HAS sp2_sp3_13 C23 C22 C21 C20 120.000 20.0 6 +HAS sp2_sp2_14 C21 C22 C23 C24 180.000 5.0 2 +HAS sp2_sp3_14 C22 C23 C24 C28 120.000 20.0 6 +HAS sp2_sp3_15 C22 C23 C25 H251 0.000 20.0 6 +HAS sp3_sp3_8 C23 C24 C28 C29 180.000 10.0 3 +HAS sp2_sp3_16 C30 C29 C28 C24 120.000 20.0 6 +HAS const_17 CHA C1A C2A CAA 0.000 0.0 1 +HAS sp2_sp2_15 C28 C29 C30 C31 180.000 5.0 2 +HAS sp2_sp3_17 C29 C30 C31 H311 0.000 20.0 6 +HAS sp2_sp3_18 C29 C30 C32 H321 0.000 20.0 6 +HAS sp2_sp3_19 C1A C2A CAA CBA -90.000 20.0 6 +HAS const_18 CAA C2A C3A CMA 0.000 0.0 1 +HAS const_19 CMA C3A C4A CHD 0.000 0.0 1 +HAS sp2_sp3_20 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -927,6 +907,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HAS plan-22 FE 0.060 +HAS plan-22 NA 0.060 +HAS plan-22 C1A 0.060 +HAS plan-22 C4A 0.060 +HAS plan-23 FE 0.060 +HAS plan-23 NB 0.060 +HAS plan-23 C1B 0.060 +HAS plan-23 C4B 0.060 +HAS plan-24 FE 0.060 +HAS plan-24 NC 0.060 +HAS plan-24 C1C 0.060 +HAS plan-24 C4C 0.060 +HAS plan-25 FE 0.060 +HAS plan-25 ND 0.060 +HAS plan-25 C1D 0.060 +HAS plan-25 C4D 0.060 HAS plan-1 C11 0.020 HAS plan-1 C1B 0.020 HAS plan-1 C2B 0.020 @@ -1063,14 +1059,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HAS acedrg 290 "dictionary generator" -HAS acedrg_database 12 "data source" -HAS rdkit 2019.09.1 "Chemoinformatics tool" -HAS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HAS servalcat 0.4.62 'optimization tool' +HAS acedrg 311 'dictionary generator' +HAS 'acedrg_database' 12 'data source' +HAS rdkit 2019.09.1 'Chemoinformatics tool' +HAS servalcat 0.4.93 'optimization tool' +HAS metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HB1.cif b/h/HB1.cif index 7375cdac0e..fe8b3576b5 100644 --- a/h/HB1.cif +++ b/h/HB1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HB1 HB1 RUTHENIUM-PYRIDOCARBAZOLE-1 NON-POLYMER 42 29 . data_comp_HB1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,49 +20,49 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HB1 RU1 RU1 RU RU 2.00 -21.821 -33.332 -4.561 -HB1 O3 O3 O O 0 -18.441 -34.369 -4.405 -HB1 C4 C4 C C -2 -19.790 -33.946 -4.478 -HB1 C5 C5 C CSP 0 -23.265 -31.761 -5.094 -HB1 C6 C6 C CR15 0 -21.977 -31.391 -5.503 -HB1 C7 C7 C CR15 0 -21.549 -32.323 -6.447 -HB1 C8 C8 C CR15 0 -22.543 -33.279 -6.597 -HB1 C9 C9 C CR15 0 -23.608 -32.932 -5.776 -HB1 N3 N3 N NRD6 0 -21.705 -32.762 -2.523 -HB1 C2 C2 C CR16 0 -21.358 -31.653 -1.886 -HB1 N1 N1 N NR15 0 -22.504 -35.285 -3.812 -HB1 C11 C11 C CR56 0 -22.937 -36.585 -4.011 -HB1 C16 C16 C CR56 0 -23.199 -37.180 -2.759 -HB1 C15 C15 C CR16 0 -23.651 -38.505 -2.727 -HB1 C14 C14 C CR16 0 -23.826 -39.183 -3.913 -HB1 C13 C13 C CR16 0 -23.560 -38.571 -5.136 -HB1 C12 C12 C CR16 0 -23.114 -37.272 -5.208 -HB1 C17 C17 C CR56 0 -22.904 -36.177 -1.760 -HB1 C10 C10 C CR56 0 -22.476 -35.017 -2.465 -HB1 C18 C18 C CR56 0 -22.953 -36.125 -0.360 -HB1 C19 C19 C CR5 0 -23.344 -37.132 0.666 -HB1 O1 O1 O O 0 -23.728 -38.279 0.515 -HB1 C21 C21 C CR56 0 -22.586 -34.953 0.327 -HB1 C20 C20 C CR5 0 -22.747 -35.225 1.782 -HB1 N2 N2 N NR15 0 -23.196 -36.530 1.900 -HB1 O2 O2 O O 0 -22.541 -34.487 2.731 -HB1 C22 C22 C CR66 0 -22.154 -33.782 -0.379 -HB1 C3 C3 C CR66 0 -22.105 -33.833 -1.784 -HB1 C23 C23 C CR16 0 -21.775 -32.581 0.257 -HB1 C1 C1 C CR16 0 -21.374 -31.508 -0.493 -HB1 H6C1 H6C1 H H 0 -21.519 -30.654 -5.190 -HB1 H7C1 H7C1 H H 0 -20.731 -32.340 -6.915 -HB1 H8C1 H8C1 H H 0 -22.474 -34.022 -7.173 -HB1 H9C1 H9C1 H H 0 -24.409 -33.378 -5.678 -HB1 H2 H2 H H 0 -21.083 -30.916 -2.405 -HB1 H1 H1 H H 0 -22.279 -34.718 -4.457 -HB1 H15 H15 H H 0 -23.834 -38.927 -1.911 -HB1 H14 H14 H H 0 -24.131 -40.075 -3.898 -HB1 H13 H13 H H 0 -23.688 -39.057 -5.931 -HB1 H12 H12 H H 0 -22.935 -36.861 -6.037 -HB1 HB HB H H 0 -23.365 -36.922 2.671 -HB1 H23 H23 H H 0 -21.799 -32.521 1.195 -HB1 HA HA H H 0 -21.118 -30.699 -0.088 +HB1 RU1 RU1 RU RU 4.00 0.099 1.875 2.207 +HB1 O3 O3 O O 0 0.612 4.604 0.657 +HB1 C4 C4 C C -2 0.415 3.557 1.252 +HB1 C5 C5 C CR15 0 0.618 2.701 4.145 +HB1 C6 C6 C CR15 -1 -0.703 2.208 4.216 +HB1 C7 C7 C CR15 0 -0.660 0.814 4.002 +HB1 C8 C8 C CR15 0 0.687 0.445 3.798 +HB1 C9 C9 C CR15 0 1.478 1.611 3.886 +HB1 N3 N3 N NRD6 0 -1.753 1.399 0.875 +HB1 C2 C2 C CR16 0 -3.037 1.707 0.999 +HB1 N1 N1 N NRD5 -1 0.959 0.715 0.562 +HB1 C11 C11 C CR56 0 2.169 0.198 0.076 +HB1 C16 C16 C CR56 0 1.921 -0.496 -1.135 +HB1 C15 C15 C CR16 0 2.989 -1.102 -1.811 +HB1 C14 C14 C CR16 0 4.264 -1.006 -1.273 +HB1 C13 C13 C CR16 0 4.486 -0.319 -0.081 +HB1 C12 C12 C CR16 0 3.453 0.289 0.608 +HB1 C17 C17 C CR56 0 0.500 -0.391 -1.385 +HB1 C10 C10 C CR56 0 -0.004 0.342 -0.335 +HB1 C18 C18 C CR56 0 -0.398 -0.828 -2.370 +HB1 C19 C19 C CR5 0 -0.208 -1.622 -3.614 +HB1 O1 O1 O O 0 0.819 -2.091 -4.076 +HB1 C21 C21 C CR56 0 -1.774 -0.523 -2.279 +HB1 C20 C20 C CR5 0 -2.440 -1.126 -3.465 +HB1 N2 N2 N NR15 0 -1.451 -1.756 -4.203 +HB1 O2 O2 O O 0 -3.618 -1.103 -3.778 +HB1 C22 C22 C CR66 0 -2.289 0.241 -1.181 +HB1 C3 C3 C CR66 0 -1.375 0.669 -0.208 +HB1 C23 C23 C CR16 0 -3.645 0.590 -1.012 +HB1 C1 C1 C CR16 0 -4.026 1.326 0.080 +HB1 H5C1 H5C1 H H 0 0.881 3.598 4.251 +HB1 H6C1 H6C1 H H 0 -1.476 2.720 4.378 +HB1 H7C1 H7C1 H H 0 -1.400 0.233 3.996 +HB1 H8C1 H8C1 H H 0 1.003 -0.426 3.632 +HB1 H9C1 H9C1 H H 0 2.413 1.654 3.789 +HB1 H2 H2 H H 0 -3.298 2.213 1.749 +HB1 H15 H15 H H 0 2.847 -1.564 -2.610 +HB1 H14 H14 H H 0 4.990 -1.410 -1.718 +HB1 H13 H13 H H 0 5.359 -0.267 0.263 +HB1 H12 H12 H H 0 3.609 0.749 1.408 +HB1 HB HB H H 0 -1.604 -2.188 -4.956 +HB1 H23 H23 H H 0 -4.281 0.317 -1.649 +HB1 HA HA H H 0 -4.925 1.570 0.211 loop_ _chem_comp_tree.comp_id @@ -132,39 +131,39 @@ _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type HB1 O3 O(C) HB1 C4 C(O) -HB1 C5 C[5](C[5]C[5]H)2{2|H<1>} -HB1 C6 C[5](C[5]C[5]H)(C[5]C[5])(H){2|H<1>} -HB1 C7 C[5](C[5]C[5]H)2(H){1|H<1>} -HB1 C8 C[5](C[5]C[5]H)2(H){1|H<1>} -HB1 C9 C[5](C[5]C[5]H)(C[5]C[5])(H){2|H<1>} -HB1 N3 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>} +HB1 C5 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 C6 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 C7 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 C8 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 C9 C[5a](C[5a]C[5a]H)2(H){2|H<1>} +HB1 N3 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} HB1 C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -HB1 N1 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>} -HB1 C11 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>} -HB1 C16 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){3|H<1>,4|C<3>} -HB1 C15 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<3>,3|C<3>} +HB1 N1 N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,4|C<3>} +HB1 C11 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +HB1 C16 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>} +HB1 C15 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} HB1 C14 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -HB1 C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} -HB1 C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>} -HB1 C17 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>} -HB1 C10 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]H){6|C<3>} -HB1 C18 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<3>,1|O<1>,4|C<3>} +HB1 C13 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +HB1 C12 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} +HB1 C17 C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a,6a]N[5a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>} +HB1 C10 C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]){6|C<3>} +HB1 C18 C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5a,6a]C[5a,6a]2)(C[5]N[5]O){1|H<1>,1|N<2>,1|O<1>,4|C<3>} HB1 C19 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} HB1 O1 O(C[5]C[5,6a]N[5]) HB1 C21 C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5a,6a]C[5])(C[5]N[5]O){1|N<2>,1|O<1>,2|H<1>,3|C<3>} HB1 C20 C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} HB1 N2 N[5](C[5]C[5,6a]O)2(H){2|C<3>} HB1 O2 O(C[5]C[5,6a]N[5]) -HB1 C22 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<1>,2|N<3>,3|C<3>} -HB1 C3 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){3|H<1>,5|C<3>} +HB1 C22 C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>} +HB1 C3 C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[5,6a]C[6a])(N[6a]C[6a]){2|H<1>,5|C<3>} HB1 C23 C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} HB1 C1 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} -HB1 H6C1 H(C[5]C[5]2) -HB1 H7C1 H(C[5]C[5]2) -HB1 H8C1 H(C[5]C[5]2) -HB1 H9C1 H(C[5]C[5]2) +HB1 H5C1 H(C[5a]C[5a]2) +HB1 H6C1 H(C[5a]C[5a]2) +HB1 H7C1 H(C[5a]C[5a]2) +HB1 H8C1 H(C[5a]C[5a]2) +HB1 H9C1 H(C[5a]C[5a]2) HB1 H2 H(C[6a]C[6a]N[6a]) -HB1 H1 H(N[5a]C[5a,6a]2) HB1 H15 H(C[6a]C[5a,6a]C[6a]) HB1 H14 H(C[6a]C[6a]2) HB1 H13 H(C[6a]C[6a]2) @@ -183,35 +182,35 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HB1 C4 RU1 SING n 2.02 0.17 2.02 0.17 -HB1 RU1 C5 SING n 2.22 0.05 2.22 0.05 -HB1 RU1 C6 SING n 2.18 0.03 2.18 0.03 -HB1 RU1 C7 SING n 2.17 0.02 2.17 0.02 -HB1 RU1 C8 SING n 2.18 0.03 2.18 0.03 -HB1 RU1 C9 SING n 2.22 0.05 2.22 0.05 -HB1 RU1 N3 SING n 2.09 0.09 2.09 0.09 -HB1 RU1 N1 SING n 2.09 0.09 2.09 0.09 -HB1 O3 C4 DOUBLE n 1.414 0.0200 1.414 0.0200 -HB1 C5 C6 DOUBLE n 1.395 0.0200 1.395 0.0200 -HB1 C5 C9 DOUBLE n 1.395 0.0200 1.395 0.0200 -HB1 C6 C7 SINGLE n 1.376 0.0200 1.376 0.0200 -HB1 C7 C8 DOUBLE n 1.363 0.0200 1.363 0.0200 -HB1 C8 C9 SINGLE n 1.376 0.0200 1.376 0.0200 +HB1 C4 RU1 SINGLE n 1.96 0.11 1.96 0.11 +HB1 RU1 C5 SINGLE n 2.17 0.02 2.17 0.02 +HB1 RU1 C6 SINGLE n 2.19 0.03 2.19 0.03 +HB1 RU1 C7 SINGLE n 2.22 0.05 2.22 0.05 +HB1 RU1 C8 SINGLE n 2.22 0.05 2.22 0.05 +HB1 RU1 C9 SINGLE n 2.19 0.03 2.19 0.03 +HB1 RU1 N3 SINGLE n 2.08 0.1 2.08 0.1 +HB1 RU1 N1 SINGLE n 2.08 0.1 2.08 0.1 +HB1 O3 C4 DOUBLE n 1.220 0.0200 1.220 0.0200 +HB1 C5 C6 SINGLE y 1.411 0.0182 1.411 0.0182 +HB1 C5 C9 DOUBLE y 1.411 0.0182 1.411 0.0182 +HB1 C6 C7 SINGLE y 1.411 0.0182 1.411 0.0182 +HB1 C7 C8 DOUBLE y 1.411 0.0182 1.411 0.0182 +HB1 C8 C9 SINGLE y 1.411 0.0182 1.411 0.0182 HB1 N3 C2 DOUBLE y 1.325 0.0100 1.325 0.0100 HB1 N3 C3 SINGLE y 1.360 0.0100 1.360 0.0100 HB1 C2 C1 SINGLE y 1.402 0.0103 1.402 0.0103 -HB1 N1 C11 SINGLE y 1.385 0.0100 1.385 0.0100 -HB1 N1 C10 SINGLE y 1.374 0.0109 1.374 0.0109 -HB1 C11 C16 DOUBLE y 1.411 0.0116 1.411 0.0116 +HB1 N1 C11 SINGLE y 1.409 0.0187 1.409 0.0187 +HB1 N1 C10 SINGLE y 1.371 0.0100 1.371 0.0100 +HB1 C11 C16 DOUBLE y 1.416 0.0120 1.416 0.0120 HB1 C11 C12 SINGLE y 1.392 0.0100 1.392 0.0100 -HB1 C16 C15 SINGLE y 1.399 0.0100 1.399 0.0100 +HB1 C16 C15 SINGLE y 1.402 0.0100 1.402 0.0100 HB1 C16 C17 SINGLE y 1.443 0.0100 1.443 0.0100 -HB1 C15 C14 DOUBLE y 1.377 0.0100 1.377 0.0100 +HB1 C15 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 HB1 C14 C13 SINGLE y 1.394 0.0120 1.394 0.0120 -HB1 C13 C12 DOUBLE y 1.376 0.0101 1.376 0.0101 -HB1 C17 C10 SINGLE y 1.420 0.0200 1.420 0.0200 +HB1 C13 C12 DOUBLE y 1.383 0.0100 1.383 0.0100 +HB1 C17 C10 SINGLE y 1.376 0.0100 1.376 0.0100 HB1 C17 C18 DOUBLE y 1.398 0.0100 1.398 0.0100 -HB1 C10 C3 DOUBLE y 1.416 0.0100 1.416 0.0100 +HB1 C10 C3 DOUBLE y 1.426 0.0134 1.426 0.0134 HB1 C18 C19 SINGLE n 1.483 0.0172 1.483 0.0172 HB1 C18 C21 SINGLE y 1.401 0.0200 1.401 0.0200 HB1 C19 O1 DOUBLE n 1.220 0.0100 1.220 0.0100 @@ -223,16 +222,16 @@ HB1 C20 O2 DOUBLE n 1.219 0.0100 1.219 0.0100 HB1 C22 C3 SINGLE y 1.406 0.0111 1.406 0.0111 HB1 C22 C23 SINGLE y 1.410 0.0109 1.410 0.0109 HB1 C23 C1 DOUBLE y 1.371 0.0100 1.371 0.0100 -HB1 C6 H6C1 SINGLE n 1.085 0.0150 0.922 0.0200 -HB1 C7 H7C1 SINGLE n 1.085 0.0150 0.943 0.0180 -HB1 C8 H8C1 SINGLE n 1.085 0.0150 0.943 0.0180 -HB1 C9 H9C1 SINGLE n 1.085 0.0150 0.922 0.0200 +HB1 C5 H5C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C6 H6C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C7 H7C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C8 H8C1 SINGLE n 1.085 0.0150 0.941 0.0156 +HB1 C9 H9C1 SINGLE n 1.085 0.0150 0.941 0.0156 HB1 C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 -HB1 N1 H1 SINGLE n 1.013 0.0120 0.892 0.0200 -HB1 C15 H15 SINGLE n 1.085 0.0150 0.941 0.0165 +HB1 C15 H15 SINGLE n 1.085 0.0150 0.935 0.0100 HB1 C14 H14 SINGLE n 1.085 0.0150 0.943 0.0167 -HB1 C13 H13 SINGLE n 1.085 0.0150 0.941 0.0176 -HB1 C12 H12 SINGLE n 1.085 0.0150 0.942 0.0181 +HB1 C13 H13 SINGLE n 1.085 0.0150 0.940 0.0171 +HB1 C12 H12 SINGLE n 1.085 0.0150 0.936 0.0100 HB1 N2 HB SINGLE n 1.013 0.0120 0.881 0.0200 HB1 C23 H23 SINGLE n 1.085 0.0150 0.941 0.0100 HB1 C1 HA SINGLE n 1.085 0.0150 0.941 0.0183 @@ -244,106 +243,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HB1 RU1 C4 O3 180.00 5.0 -HB1 C6 C5 C9 107.793 3.00 -HB1 C5 C6 C7 107.869 3.00 -HB1 C5 C6 H6C1 124.562 3.00 -HB1 C7 C6 H6C1 127.569 3.00 -HB1 C6 C7 C8 108.235 2.94 -HB1 C6 C7 H7C1 127.923 3.00 -HB1 C8 C7 H7C1 123.842 3.00 -HB1 C7 C8 C9 108.235 2.94 -HB1 C7 C8 H8C1 123.842 3.00 -HB1 C9 C8 H8C1 127.923 3.00 -HB1 C5 C9 C8 107.869 3.00 -HB1 C5 C9 H9C1 124.562 3.00 -HB1 C8 C9 H9C1 127.569 3.00 -HB1 C2 N3 C3 117.197 1.50 -HB1 N3 C2 C1 124.081 1.50 -HB1 N3 C2 H2 117.794 1.50 -HB1 C1 C2 H2 118.125 1.50 -HB1 C11 N1 C10 108.712 1.50 -HB1 C11 N1 H1 125.298 1.50 -HB1 C10 N1 H1 125.990 1.77 -HB1 N1 C11 C16 108.858 1.50 -HB1 N1 C11 C12 129.234 1.50 -HB1 C16 C11 C12 121.908 1.50 -HB1 C11 C16 C15 119.293 1.50 -HB1 C11 C16 C17 106.894 1.50 -HB1 C15 C16 C17 133.813 1.94 -HB1 C16 C15 C14 118.990 1.50 -HB1 C16 C15 H15 120.467 1.50 -HB1 C14 C15 H15 120.544 1.50 -HB1 C15 C14 C13 120.866 1.50 -HB1 C15 C14 H14 119.680 1.50 -HB1 C13 C14 H14 119.454 1.50 -HB1 C14 C13 C12 121.541 1.50 -HB1 C14 C13 H13 119.289 1.50 -HB1 C12 C13 H13 119.171 1.50 -HB1 C11 C12 C13 117.403 1.50 -HB1 C11 C12 H12 121.173 1.50 -HB1 C13 C12 H12 121.424 1.50 -HB1 C16 C17 C10 107.453 1.50 -HB1 C16 C17 C18 132.446 3.00 -HB1 C10 C17 C18 120.102 2.48 -HB1 N1 C10 C17 108.083 1.50 -HB1 N1 C10 C3 130.984 1.60 -HB1 C17 C10 C3 120.933 1.50 -HB1 C17 C18 C19 131.437 1.50 -HB1 C17 C18 C21 120.677 1.92 -HB1 C19 C18 C21 107.887 2.09 -HB1 C18 C19 O1 128.332 1.50 -HB1 C18 C19 N2 106.348 1.50 -HB1 O1 C19 N2 125.320 2.97 -HB1 C18 C21 C20 107.887 2.09 -HB1 C18 C21 C22 120.929 3.00 -HB1 C20 C21 C22 131.184 1.50 -HB1 C21 C20 N2 106.743 1.50 -HB1 C21 C20 O2 128.654 1.50 -HB1 N2 C20 O2 124.604 1.50 -HB1 C19 N2 C20 111.136 1.50 -HB1 C19 N2 HB 124.685 1.50 -HB1 C20 N2 HB 124.179 3.00 -HB1 C21 C22 C3 117.921 1.50 -HB1 C21 C22 C23 123.075 1.50 -HB1 C3 C22 C23 119.004 2.14 -HB1 N3 C3 C10 119.504 1.50 -HB1 N3 C3 C22 121.056 1.50 -HB1 C10 C3 C22 119.440 2.95 -HB1 C22 C23 C1 120.295 1.50 -HB1 C22 C23 H23 119.373 1.50 -HB1 C1 C23 H23 120.331 1.50 -HB1 C2 C1 C23 118.366 1.50 -HB1 C2 C1 HA 120.722 1.50 -HB1 C23 C1 HA 120.912 1.50 -HB1 C9 RU1 C7 62.837 1.245 -HB1 C9 RU1 C8 37.725 1.031 -HB1 C9 RU1 C6 62.843 1.666 -HB1 C9 RU1 N1 95.752 3.336 -HB1 C9 RU1 C4 147.961 7.119 -HB1 C9 RU1 C5 36.939 1.294 -HB1 C9 RU1 N3 120.61 7.698 -HB1 C7 RU1 C8 38.046 0.615 -HB1 C7 RU1 C6 38.046 0.615 -HB1 C7 RU1 N1 137.929 10.101 -HB1 C7 RU1 C4 93.56 4.205 -HB1 C7 RU1 C5 62.837 1.245 -HB1 C7 RU1 N3 137.929 10.101 -HB1 C8 RU1 C6 63.743 1.114 -HB1 C8 RU1 N1 103.178 6.657 -HB1 C8 RU1 C4 111.204 6.805 -HB1 C8 RU1 C5 62.843 1.666 -HB1 C8 RU1 N3 154.721 5.169 -HB1 C6 RU1 N1 154.721 5.169 -HB1 C6 RU1 C4 111.204 6.805 -HB1 C6 RU1 C5 37.725 1.031 -HB1 C6 RU1 N3 103.178 6.657 -HB1 N1 RU1 C4 90.674 5.503 -HB1 N1 RU1 C5 120.61 7.698 -HB1 N1 RU1 N3 83.369 7.324 -HB1 C4 RU1 C5 147.961 7.119 -HB1 C4 RU1 N3 90.674 5.503 -HB1 C5 RU1 N3 95.752 3.336 +HB1 RU1 C4 O3 180.00 5.0 +HB1 RU1 N3 C2 121.4015 5.0 +HB1 RU1 N3 C3 121.4015 5.0 +HB1 RU1 N1 C11 127.0355 5.0 +HB1 RU1 N1 C10 127.0355 5.0 +HB1 C6 C5 C9 108.000 1.50 +HB1 C6 C5 H5C1 126.000 2.30 +HB1 C9 C5 H5C1 126.000 2.30 +HB1 C5 C6 C7 108.000 1.50 +HB1 C5 C6 H6C1 126.000 2.30 +HB1 C7 C6 H6C1 126.000 2.30 +HB1 C6 C7 C8 108.000 1.50 +HB1 C6 C7 H7C1 126.000 2.30 +HB1 C8 C7 H7C1 126.000 2.30 +HB1 C7 C8 C9 108.000 1.50 +HB1 C7 C8 H8C1 126.000 2.30 +HB1 C9 C8 H8C1 126.000 2.30 +HB1 C5 C9 C8 108.000 1.50 +HB1 C5 C9 H9C1 126.000 2.30 +HB1 C8 C9 H9C1 126.000 2.30 +HB1 C2 N3 C3 117.197 1.50 +HB1 N3 C2 C1 124.081 1.50 +HB1 N3 C2 H2 117.794 1.50 +HB1 C1 C2 H2 118.125 1.50 +HB1 C11 N1 C10 105.929 1.50 +HB1 N1 C11 C16 109.982 3.00 +HB1 N1 C11 C12 129.280 1.53 +HB1 C16 C11 C12 120.738 1.50 +HB1 C11 C16 C15 119.836 1.50 +HB1 C11 C16 C17 107.621 3.00 +HB1 C15 C16 C17 132.543 1.94 +HB1 C16 C15 C14 119.038 1.50 +HB1 C16 C15 H15 120.443 1.50 +HB1 C14 C15 H15 120.520 1.50 +HB1 C15 C14 C13 120.913 1.50 +HB1 C15 C14 H14 119.656 1.50 +HB1 C13 C14 H14 119.430 1.50 +HB1 C14 C13 C12 121.589 1.50 +HB1 C14 C13 H13 119.265 1.50 +HB1 C12 C13 H13 119.147 1.50 +HB1 C11 C12 C13 117.887 1.50 +HB1 C11 C12 H12 120.889 1.50 +HB1 C13 C12 H12 121.224 1.50 +HB1 C16 C17 C10 107.675 3.00 +HB1 C16 C17 C18 132.204 3.00 +HB1 C10 C17 C18 120.121 3.00 +HB1 N1 C10 C17 108.793 2.03 +HB1 N1 C10 C3 129.570 3.00 +HB1 C17 C10 C3 121.638 1.50 +HB1 C17 C18 C19 131.668 1.50 +HB1 C17 C18 C21 120.445 1.92 +HB1 C19 C18 C21 107.887 2.09 +HB1 C18 C19 O1 128.332 1.50 +HB1 C18 C19 N2 106.348 1.50 +HB1 O1 C19 N2 125.320 2.97 +HB1 C18 C21 C20 107.887 2.09 +HB1 C18 C21 C22 120.697 3.00 +HB1 C20 C21 C22 131.416 1.50 +HB1 C21 C20 N2 106.743 1.50 +HB1 C21 C20 O2 128.654 1.50 +HB1 N2 C20 O2 124.604 1.50 +HB1 C19 N2 C20 111.136 1.50 +HB1 C19 N2 HB 124.685 1.50 +HB1 C20 N2 HB 124.179 3.00 +HB1 C21 C22 C3 117.689 1.50 +HB1 C21 C22 C23 123.307 1.50 +HB1 C3 C22 C23 119.004 2.14 +HB1 N3 C3 C10 119.534 1.59 +HB1 N3 C3 C22 121.056 1.50 +HB1 C10 C3 C22 119.410 1.96 +HB1 C22 C23 C1 120.295 1.50 +HB1 C22 C23 H23 119.373 1.50 +HB1 C1 C23 H23 120.331 1.50 +HB1 C2 C1 C23 118.366 1.50 +HB1 C2 C1 HA 120.722 1.50 +HB1 C23 C1 HA 120.912 1.50 +HB1 C9 RU1 C7 62.84 3.0 +HB1 C9 RU1 C8 37.72 3.0 +HB1 C9 RU1 C6 63.71 3.0 +HB1 C9 RU1 N1 103.21 7.05 +HB1 C9 RU1 C4 111.37 9.42 +HB1 C9 RU1 C5 38.06 3.0 +HB1 C9 RU1 N3 153.83 5.92 +HB1 C7 RU1 C8 36.95 3.0 +HB1 C7 RU1 C6 37.72 3.0 +HB1 C7 RU1 N1 121.14 10.27 +HB1 C7 RU1 C4 146.94 9.48 +HB1 C7 RU1 C5 62.9 3.0 +HB1 C7 RU1 N3 96.28 4.87 +HB1 C8 RU1 C6 62.84 3.0 +HB1 C8 RU1 N1 96.28 4.87 +HB1 C8 RU1 C4 146.94 9.48 +HB1 C8 RU1 C5 62.9 3.0 +HB1 C8 RU1 N3 121.14 10.27 +HB1 C6 RU1 N1 153.83 5.92 +HB1 C6 RU1 C4 111.37 9.42 +HB1 C6 RU1 C5 38.06 3.0 +HB1 C6 RU1 N3 103.21 7.05 +HB1 N1 RU1 C4 90.27 5.9 +HB1 N1 RU1 C5 137.29 11.4 +HB1 N1 RU1 N3 84.69 8.02 +HB1 C4 RU1 C5 94.07 4.49 +HB1 C4 RU1 N3 90.27 5.9 +HB1 C5 RU1 N3 137.29 11.4 loop_ _chem_comp_tor.comp_id @@ -355,66 +358,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HB1 const_sp2_sp2_5 N1 C11 C16 C17 0.000 0.0 1 -HB1 const_sp2_sp2_8 C12 C11 C16 C15 0.000 0.0 1 -HB1 const_97 C16 C11 C12 C13 0.000 0.0 1 -HB1 const_100 N1 C11 C12 H12 0.000 0.0 1 -HB1 const_33 C14 C15 C16 C11 0.000 0.0 1 -HB1 const_36 H15 C15 C16 C17 0.000 0.0 1 -HB1 const_sp2_sp2_9 C11 C16 C17 C10 0.000 0.0 1 -HB1 const_12 C15 C16 C17 C18 0.000 0.0 1 -HB1 const_37 C13 C14 C15 C16 0.000 0.0 1 -HB1 const_40 H14 C14 C15 H15 0.000 0.0 1 -HB1 const_41 C12 C13 C14 C15 0.000 0.0 1 -HB1 const_44 H13 C13 C14 H14 0.000 0.0 1 -HB1 const_45 C11 C12 C13 C14 0.000 0.0 1 -HB1 const_48 H12 C12 C13 H13 0.000 0.0 1 -HB1 const_13 N1 C10 C17 C16 0.000 0.0 1 -HB1 const_16 C3 C10 C17 C18 0.000 0.0 1 -HB1 const_101 C10 C17 C18 C21 0.000 0.0 1 -HB1 const_104 C16 C17 C18 C19 0.000 0.0 1 -HB1 const_17 C17 C10 C3 C22 0.000 0.0 1 -HB1 const_20 N1 C10 C3 N3 0.000 0.0 1 -HB1 sp2_sp2_49 C21 C18 C19 N2 0.000 5.0 1 -HB1 sp2_sp2_52 C17 C18 C19 O1 0.000 5.0 1 -HB1 const_29 C17 C18 C21 C22 0.000 0.0 1 -HB1 const_32 C19 C18 C21 C20 0.000 0.0 1 -HB1 sp2_sp2_53 C18 C19 N2 C20 0.000 5.0 1 -HB1 sp2_sp2_56 O1 C19 N2 HB 0.000 5.0 1 -HB1 sp2_sp2_61 N2 C20 C21 C18 0.000 5.0 1 -HB1 sp2_sp2_64 O2 C20 C21 C22 0.000 5.0 1 -HB1 const_25 C18 C21 C22 C3 0.000 0.0 1 -HB1 const_28 C20 C21 C22 C23 0.000 0.0 1 -HB1 sp2_sp2_57 C21 C20 N2 C19 0.000 5.0 1 -HB1 sp2_sp2_60 O2 C20 N2 HB 0.000 5.0 1 -HB1 const_21 C21 C22 C3 C10 0.000 0.0 1 -HB1 const_24 C23 C22 C3 N3 0.000 0.0 1 -HB1 const_75 C3 C22 C23 C1 0.000 0.0 1 -HB1 const_78 C21 C22 C23 H23 0.000 0.0 1 -HB1 const_71 C2 C1 C23 C22 0.000 0.0 1 -HB1 const_74 HA C1 C23 H23 0.000 0.0 1 -HB1 other_tor_1 C9 C5 C6 C7 0.000 20.0 1 -HB1 other_tor_3 C6 C5 C9 C8 0.000 20.0 1 -HB1 sp2_sp2_79 C5 C6 C7 C8 0.000 5.0 1 -HB1 sp2_sp2_82 H6C1 C6 C7 H7C1 0.000 5.0 1 -HB1 sp2_sp2_83 C6 C7 C8 C9 0.000 5.0 1 -HB1 sp2_sp2_86 H7C1 C7 C8 H8C1 0.000 5.0 1 -HB1 sp2_sp2_87 C7 C8 C9 C5 0.000 5.0 1 -HB1 sp2_sp2_90 H8C1 C8 C9 H9C1 0.000 5.0 1 -HB1 const_91 C22 C3 N3 C2 0.000 0.0 1 -HB1 const_65 C1 C2 N3 C3 0.000 0.0 1 -HB1 const_67 C23 C1 C2 N3 0.000 0.0 1 -HB1 const_70 HA C1 C2 H2 0.000 0.0 1 -HB1 const_sp2_sp2_1 C16 C11 N1 C10 0.000 0.0 1 -HB1 const_sp2_sp2_4 C12 C11 N1 H1 0.000 0.0 1 -HB1 const_93 C17 C10 N1 C11 0.000 0.0 1 -HB1 const_96 C3 C10 N1 H1 0.000 0.0 1 +HB1 const_0 N1 C11 C16 C15 180.000 0.0 1 +HB1 const_1 N1 C11 C12 C13 180.000 0.0 1 +HB1 const_2 C14 C15 C16 C11 0.000 0.0 1 +HB1 const_3 C11 C16 C17 C10 0.000 0.0 1 +HB1 const_4 C13 C14 C15 C16 0.000 0.0 1 +HB1 const_5 C12 C13 C14 C15 0.000 0.0 1 +HB1 const_6 C11 C12 C13 C14 0.000 0.0 1 +HB1 const_7 N1 C10 C17 C16 0.000 0.0 1 +HB1 const_8 C16 C17 C18 C19 0.000 0.0 1 +HB1 const_9 N1 C10 C3 N3 0.000 0.0 1 +HB1 sp2_sp2_1 C17 C18 C19 O1 0.000 5.0 1 +HB1 const_10 C17 C18 C21 C20 180.000 0.0 1 +HB1 sp2_sp2_2 O1 C19 N2 C20 180.000 5.0 1 +HB1 sp2_sp2_3 O2 C20 C21 C18 180.000 5.0 1 +HB1 const_11 C18 C21 C22 C3 0.000 0.0 1 +HB1 sp2_sp2_4 O2 C20 N2 C19 180.000 5.0 1 +HB1 const_12 C21 C22 C3 N3 180.000 0.0 1 +HB1 const_13 C21 C22 C23 C1 180.000 0.0 1 +HB1 const_14 C2 C1 C23 C22 0.000 0.0 1 +HB1 const_15 C9 C5 C6 C7 0.000 0.0 1 +HB1 const_16 C6 C5 C9 C8 0.000 0.0 1 +HB1 const_17 C5 C6 C7 C8 0.000 0.0 1 +HB1 const_18 C6 C7 C8 C9 0.000 0.0 1 +HB1 const_19 C7 C8 C9 C5 0.000 0.0 1 +HB1 const_20 C10 C3 N3 C2 180.000 0.0 1 +HB1 const_21 C1 C2 N3 C3 0.000 0.0 1 +HB1 const_22 C23 C1 C2 N3 0.000 0.0 1 +HB1 const_23 C16 C11 N1 C10 0.000 0.0 1 +HB1 const_24 C17 C10 N1 C11 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HB1 plan-9 RU1 0.060 +HB1 plan-9 N3 0.060 +HB1 plan-9 C2 0.060 +HB1 plan-9 C3 0.060 +HB1 plan-10 RU1 0.060 +HB1 plan-10 N1 0.060 +HB1 plan-10 C11 0.060 +HB1 plan-10 C10 0.060 HB1 plan-1 C11 0.020 HB1 plan-1 C12 0.020 HB1 plan-1 C13 0.020 @@ -435,7 +421,6 @@ HB1 plan-2 C16 0.020 HB1 plan-2 C17 0.020 HB1 plan-2 C18 0.020 HB1 plan-2 C3 0.020 -HB1 plan-2 H1 0.020 HB1 plan-2 N1 0.020 HB1 plan-3 C10 0.020 HB1 plan-3 C16 0.020 @@ -463,31 +448,25 @@ HB1 plan-4 N3 0.020 HB1 plan-5 C5 0.020 HB1 plan-5 C6 0.020 HB1 plan-5 C7 0.020 +HB1 plan-5 C8 0.020 +HB1 plan-5 C9 0.020 +HB1 plan-5 H5C1 0.020 HB1 plan-5 H6C1 0.020 -HB1 plan-6 C6 0.020 -HB1 plan-6 C7 0.020 -HB1 plan-6 C8 0.020 -HB1 plan-6 H7C1 0.020 -HB1 plan-7 C7 0.020 -HB1 plan-7 C8 0.020 -HB1 plan-7 C9 0.020 -HB1 plan-7 H8C1 0.020 -HB1 plan-8 C5 0.020 -HB1 plan-8 C8 0.020 -HB1 plan-8 C9 0.020 -HB1 plan-8 H9C1 0.020 -HB1 plan-9 C18 0.020 -HB1 plan-9 C19 0.020 -HB1 plan-9 N2 0.020 -HB1 plan-9 O1 0.020 -HB1 plan-10 C20 0.020 -HB1 plan-10 C21 0.020 -HB1 plan-10 N2 0.020 -HB1 plan-10 O2 0.020 -HB1 plan-11 C19 0.020 -HB1 plan-11 C20 0.020 -HB1 plan-11 HB 0.020 -HB1 plan-11 N2 0.020 +HB1 plan-5 H7C1 0.020 +HB1 plan-5 H8C1 0.020 +HB1 plan-5 H9C1 0.020 +HB1 plan-6 C18 0.020 +HB1 plan-6 C19 0.020 +HB1 plan-6 N2 0.020 +HB1 plan-6 O1 0.020 +HB1 plan-7 C20 0.020 +HB1 plan-7 C21 0.020 +HB1 plan-7 N2 0.020 +HB1 plan-7 O2 0.020 +HB1 plan-8 C19 0.020 +HB1 plan-8 C20 0.020 +HB1 plan-8 HB 0.020 +HB1 plan-8 N2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -522,25 +501,20 @@ HB1 ring-5 C22 YES HB1 ring-5 C3 YES HB1 ring-5 C23 YES HB1 ring-5 C1 YES -HB1 ring-6 C5 NO -HB1 ring-6 C6 NO -HB1 ring-6 C7 NO -HB1 ring-6 C8 NO -HB1 ring-6 C9 NO +HB1 ring-6 C5 YES +HB1 ring-6 C6 YES +HB1 ring-6 C7 YES +HB1 ring-6 C8 YES +HB1 ring-6 C9 YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HB1 acedrg 289 "dictionary generator" -HB1 acedrg_database 12 "data source" -HB1 rdkit 2019.09.1 "Chemoinformatics tool" -HB1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HB1 servalcat 0.4.62 'optimization tool' +HB1 acedrg 312 'dictionary generator' +HB1 'acedrg_database' 12 'data source' +HB1 rdkit 2019.09.1 'Chemoinformatics tool' +HB1 servalcat 0.4.95 'optimization tool' +HB1 metalCoord 0.1.68 'metal coordination analysis' +HB1 metalCoord 0.1.68 'metal coordination analysis' diff --git a/h/HBF.cif b/h/HBF.cif index 44d70811e3..b9fffa4536 100644 --- a/h/HBF.cif +++ b/h/HBF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HBF HBF "ferrocene homobiotin derivative" NON-POLYMER 51 25 . data_comp_HBF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HBF FE1 FE1 FE FE 2.00 -17.322 41.198 18.819 -HBF C11 C11 C C1 0 -17.824 39.757 16.039 -HBF C12 C12 C C1 0 -18.170 40.273 14.857 -HBF C17 C17 C CR5 -1 -18.309 40.172 17.345 -HBF C16 C16 C CR15 0 -18.220 39.387 18.508 -HBF C15 C15 C CR15 0 -18.861 40.086 19.557 -HBF C14 C14 C CR15 0 -19.336 41.296 19.039 -HBF C18 C18 C CR15 0 -18.999 41.338 17.665 -HBF C10 C10 C CH2 0 -17.947 39.626 13.508 -HBF C9 C9 C CH2 0 -17.387 40.549 12.409 -HBF C8 C8 C CH2 0 -15.896 40.931 12.495 -HBF C7 C7 C CH2 0 -14.889 39.876 12.012 -HBF C2 C2 C CH1 0 -13.446 39.971 12.543 -HBF C4 C4 C CH1 0 -12.683 38.644 12.898 -HBF N2 N2 N NH1 0 -12.772 37.576 11.925 -HBF C3 C3 C CR5 0 -11.578 37.176 11.451 -HBF O3 O3 O O 0 -11.386 36.264 10.633 -HBF S1 S1 S S2 0 -12.317 40.774 11.362 -HBF C6 C6 C CH2 0 -10.925 40.373 12.410 -HBF C5 C5 C CH1 0 -11.162 38.948 12.912 -HBF N1 N1 N NH1 0 -10.628 37.936 12.026 -HBF C19 C19 C CR15 0 -16.018 41.194 20.390 -HBF C20 C20 C CR15 0 -15.515 41.999 19.357 -HBF C21 C21 C CR15 0 -15.374 41.223 18.196 -HBF C22 C22 C CR15 -1 -15.763 39.908 18.513 -HBF C23 C23 C CR15 0 -16.165 39.890 19.880 -HBF H1 H1 H H 0 -17.284 38.983 16.035 -HBF H3 H3 H H 0 -18.636 41.088 14.853 -HBF HC16 HC16 H H 0 -17.846 38.523 18.560 -HBF HC15 HC15 H H 0 -18.938 39.797 20.449 -HBF HC14 HC14 H H 0 -19.779 41.970 19.523 -HBF HC18 HC18 H H 0 -19.193 42.040 17.066 -HBF H9 H9 H H 0 -18.800 39.256 13.196 -HBF H10 H10 H H 0 -17.339 38.862 13.617 -HBF H11 H11 H H 0 -17.910 41.380 12.414 -HBF H12 H12 H H 0 -17.546 40.120 11.540 -HBF H13 H13 H H 0 -15.694 41.165 13.429 -HBF H14 H14 H H 0 -15.763 41.749 11.968 -HBF H15 H15 H H 0 -14.855 39.921 11.033 -HBF H16 H16 H H 0 -15.240 38.989 12.242 -HBF H17 H17 H H 0 -13.461 40.533 13.371 -HBF H18 H18 H H 0 -12.972 38.312 13.782 -HBF H19 H19 H H 0 -13.507 37.203 11.669 -HBF H20 H20 H H 0 -10.871 41.003 13.171 -HBF H21 H21 H H 0 -10.079 40.423 11.898 -HBF H22 H22 H H 0 -10.791 38.835 13.820 -HBF H23 H23 H H 0 -9.788 37.822 11.865 -HBF HC19 HC19 H H 0 -16.209 41.471 21.269 -HBF HC20 HC20 H H 0 -15.340 42.922 19.421 -HBF HC21 HC21 H H 0 -15.052 41.522 17.364 -HBF HC22 HC22 H H 0 -15.737 39.171 17.930 -HBF HC23 HC23 H H 0 -16.466 39.140 20.363 +HBF FE1 FE1 FE FE 2.00 -17.374 41.451 18.772 +HBF C11 C11 C C1 0 -17.730 42.500 15.858 +HBF C12 C12 C C1 0 -17.881 41.666 14.829 +HBF C17 C17 C CR5 -1 -18.290 42.343 17.189 +HBF C16 C16 C CR15 0 -18.107 43.267 18.227 +HBF C15 C15 C CR15 0 -18.787 42.792 19.366 +HBF C14 C14 C CR15 0 -19.392 41.563 19.025 +HBF C18 C18 C CR15 0 -19.080 41.291 17.678 +HBF C10 C10 C CH2 0 -17.267 41.801 13.454 +HBF C9 C9 C CH2 0 -15.771 41.451 13.352 +HBF C8 C8 C CH2 0 -15.351 39.987 13.647 +HBF C7 C7 C CH2 0 -14.587 39.206 12.564 +HBF C2 C2 C CH1 0 -13.209 38.599 12.913 +HBF C4 C4 C CH1 0 -12.944 37.076 12.631 +HBF N2 N2 N NH1 0 -13.362 36.583 11.335 +HBF C3 C3 C CR5 0 -12.361 36.045 10.614 +HBF O3 O3 O O 0 -12.467 35.530 9.491 +HBF S1 S1 S S2 0 -11.853 39.404 12.003 +HBF C6 C6 C CH2 0 -10.694 38.200 12.636 +HBF C5 C5 C CH1 0 -11.409 36.850 12.586 +HBF N1 N1 N NH1 0 -11.227 36.158 11.329 +HBF C19 C19 C CR15 0 -16.081 41.184 20.325 +HBF C20 C20 C CR15 0 -15.392 41.676 19.194 +HBF C21 C21 C CR15 0 -15.566 40.752 18.140 +HBF C22 C22 C CR15 -1 -16.362 39.688 18.620 +HBF C23 C23 C CR15 0 -16.680 39.955 19.970 +HBF H1 H1 H H 0 -17.210 43.275 15.721 +HBF H3 H3 H H 0 -18.426 40.910 14.953 +HBF HC16 HC16 H H 0 -17.613 44.068 18.165 +HBF HC15 HC15 H H 0 -18.829 43.217 20.204 +HBF HC14 HC14 H H 0 -19.910 41.022 19.594 +HBF HC18 HC18 H H 0 -19.353 40.535 17.185 +HBF H9 H9 H H 0 -17.393 42.723 13.144 +HBF H10 H10 H H 0 -17.763 41.227 12.832 +HBF H11 H11 H H 0 -15.284 42.029 13.980 +HBF H12 H12 H H 0 -15.466 41.699 12.452 +HBF H13 H13 H H 0 -16.160 39.474 13.866 +HBF H14 H14 H H 0 -14.816 39.998 14.470 +HBF H15 H15 H H 0 -14.466 39.791 11.787 +HBF H16 H16 H H 0 -15.172 38.476 12.270 +HBF H17 H17 H H 0 -13.043 38.751 13.888 +HBF H18 H18 H H 0 -13.349 36.523 13.341 +HBF H19 H19 H H 0 -14.171 36.611 11.036 +HBF H20 H20 H H 0 -10.438 38.421 13.566 +HBF H21 H21 H H 0 -9.876 38.180 12.079 +HBF H22 H22 H H 0 -11.119 36.276 13.335 +HBF H23 H23 H H 0 -10.474 35.842 11.050 +HBF HC19 HC19 H H 0 -16.131 41.601 21.167 +HBF HC20 HC20 H H 0 -14.904 42.479 19.150 +HBF HC21 HC21 H H 0 -15.214 40.831 17.271 +HBF HC22 HC22 H H 0 -16.633 38.934 18.126 +HBF HC23 HC23 H H 0 -17.200 39.410 20.534 loop_ _chem_comp_acedrg.comp_id @@ -140,16 +139,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HBF C17 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C16 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C15 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C14 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C18 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C19 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C20 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C21 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C22 FE1 SING n 2.04 0.02 2.04 0.02 -HBF C23 FE1 SING n 2.04 0.02 2.04 0.02 +HBF C17 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C16 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C15 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C14 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C18 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C19 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C20 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C21 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C22 FE1 SINGLE n 2.04 0.02 2.04 0.02 +HBF C23 FE1 SINGLE n 2.04 0.02 2.04 0.02 HBF C11 C12 DOUBLE n 1.320 0.0200 1.320 0.0200 HBF C11 C17 SINGLE n 1.447 0.0140 1.447 0.0140 HBF C12 C10 SINGLE n 1.502 0.0182 1.502 0.0182 @@ -305,51 +304,51 @@ HBF C23 C22 HC22 126.000 2.30 HBF C19 C23 C22 108.000 1.50 HBF C19 C23 HC23 126.000 2.30 HBF C22 C23 HC23 126.000 2.30 -HBF C16 FE1 C15 40.591 0.938 -HBF C16 FE1 C17 40.591 0.938 -HBF C16 FE1 C20 108.238 2.631 -HBF C16 FE1 C21 123.302 5.757 -HBF C16 FE1 C19 123.302 5.757 -HBF C16 FE1 C18 68.277 0.965 -HBF C16 FE1 C22 158.834 7.587 -HBF C16 FE1 C14 68.277 0.965 -HBF C16 FE1 C23 158.834 7.587 -HBF C15 FE1 C17 68.277 0.965 -HBF C15 FE1 C20 123.302 5.757 -HBF C15 FE1 C21 158.834 7.587 -HBF C15 FE1 C19 108.238 2.631 -HBF C15 FE1 C18 68.277 0.965 -HBF C15 FE1 C22 158.834 7.587 -HBF C15 FE1 C14 40.591 0.938 -HBF C15 FE1 C23 123.302 5.757 -HBF C17 FE1 C20 123.302 5.757 -HBF C17 FE1 C21 108.238 2.631 -HBF C17 FE1 C19 158.834 7.587 -HBF C17 FE1 C18 40.591 0.938 -HBF C17 FE1 C22 123.302 5.757 -HBF C17 FE1 C14 68.277 0.965 -HBF C17 FE1 C23 158.834 7.587 -HBF C20 FE1 C21 40.591 0.938 -HBF C20 FE1 C19 40.591 0.938 -HBF C20 FE1 C18 158.834 7.587 -HBF C20 FE1 C22 68.277 0.965 -HBF C20 FE1 C14 158.834 7.587 -HBF C20 FE1 C23 68.277 0.965 -HBF C21 FE1 C19 68.277 0.965 -HBF C21 FE1 C18 123.302 5.757 -HBF C21 FE1 C22 40.591 0.938 -HBF C21 FE1 C14 158.834 7.587 -HBF C21 FE1 C23 68.277 0.965 -HBF C19 FE1 C18 158.834 7.587 -HBF C19 FE1 C22 68.277 0.965 -HBF C19 FE1 C14 123.302 5.757 -HBF C19 FE1 C23 40.591 0.938 -HBF C18 FE1 C22 108.238 2.631 -HBF C18 FE1 C14 40.591 0.938 -HBF C18 FE1 C23 123.302 5.757 -HBF C22 FE1 C14 123.302 5.757 -HBF C22 FE1 C23 40.591 0.938 -HBF C14 FE1 C23 108.238 2.631 +HBF C16 FE1 C15 40.57 0.7 +HBF C16 FE1 C17 40.57 0.7 +HBF C16 FE1 C20 108.27 2.49 +HBF C16 FE1 C21 123.33 5.63 +HBF C16 FE1 C19 123.33 5.63 +HBF C16 FE1 C18 68.24 0.8 +HBF C16 FE1 C22 158.86 7.44 +HBF C16 FE1 C14 68.24 0.8 +HBF C16 FE1 C23 158.86 7.44 +HBF C15 FE1 C17 68.24 0.8 +HBF C15 FE1 C20 123.33 5.63 +HBF C15 FE1 C21 158.86 7.44 +HBF C15 FE1 C19 108.27 2.49 +HBF C15 FE1 C18 68.24 0.8 +HBF C15 FE1 C22 158.86 7.44 +HBF C15 FE1 C14 40.57 0.7 +HBF C15 FE1 C23 123.33 5.63 +HBF C17 FE1 C20 123.33 5.63 +HBF C17 FE1 C21 108.27 2.49 +HBF C17 FE1 C19 158.86 7.44 +HBF C17 FE1 C18 40.57 0.7 +HBF C17 FE1 C22 123.33 5.63 +HBF C17 FE1 C14 68.24 0.8 +HBF C17 FE1 C23 158.86 7.44 +HBF C20 FE1 C21 40.57 0.7 +HBF C20 FE1 C19 40.57 0.7 +HBF C20 FE1 C18 158.86 7.44 +HBF C20 FE1 C22 68.24 0.8 +HBF C20 FE1 C14 158.86 7.44 +HBF C20 FE1 C23 68.24 0.8 +HBF C21 FE1 C19 68.24 0.8 +HBF C21 FE1 C18 123.33 5.63 +HBF C21 FE1 C22 40.57 0.7 +HBF C21 FE1 C14 158.86 7.44 +HBF C21 FE1 C23 68.24 0.8 +HBF C19 FE1 C18 158.86 7.44 +HBF C19 FE1 C22 68.24 0.8 +HBF C19 FE1 C14 123.33 5.63 +HBF C19 FE1 C23 40.57 0.7 +HBF C18 FE1 C22 108.27 2.49 +HBF C18 FE1 C14 40.57 0.7 +HBF C18 FE1 C23 123.33 5.63 +HBF C22 FE1 C14 123.33 5.63 +HBF C22 FE1 C23 40.57 0.7 +HBF C14 FE1 C23 108.27 2.49 loop_ _chem_comp_tor.comp_id @@ -361,46 +360,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HBF sp2_sp2_41 C17 C11 C12 C10 180.000 5.0 2 -HBF sp2_sp2_44 H1 C11 C12 H3 180.000 5.0 2 -HBF sp2_sp2_45 C12 C11 C17 C16 180.000 5.0 2 -HBF sp2_sp2_48 H1 C11 C17 C18 180.000 5.0 2 -HBF sp3_sp3_58 C4 C2 C7 C8 180.000 10.0 3 -HBF sp3_sp3_5 C7 C2 C4 N2 60.000 10.0 3 -HBF sp3_sp3_68 C7 C2 S1 C6 60.000 10.0 3 -HBF sp2_sp3_2 C3 N2 C4 C2 120.000 20.0 6 -HBF sp3_sp3_10 C2 C4 C5 C6 -60.000 10.0 3 -HBF sp2_sp2_33 N1 C3 N2 C4 0.000 5.0 1 -HBF sp2_sp2_36 O3 C3 N2 H19 0.000 5.0 1 -HBF sp2_sp2_37 N2 C3 N1 C5 0.000 5.0 1 -HBF sp2_sp2_40 O3 C3 N1 H23 0.000 5.0 1 -HBF sp3_sp3_28 C5 C6 S1 C2 -60.000 10.0 3 -HBF sp3_sp3_19 C4 C5 C6 S1 60.000 10.0 3 -HBF sp2_sp3_7 C3 N1 C5 C4 0.000 20.0 6 -HBF sp2_sp3_14 C11 C12 C10 C9 120.000 20.0 6 -HBF const_17 C23 C19 C20 C21 0.000 0.0 1 -HBF const_20 HC19 C19 C20 HC20 0.000 0.0 1 -HBF const_53 C20 C19 C23 C22 0.000 0.0 1 -HBF const_56 HC19 C19 C23 HC23 0.000 0.0 1 -HBF const_21 C19 C20 C21 C22 0.000 0.0 1 -HBF const_24 HC20 C20 C21 HC21 0.000 0.0 1 -HBF const_25 C20 C21 C22 C23 0.000 0.0 1 -HBF const_28 HC21 C21 C22 HC22 0.000 0.0 1 -HBF const_29 C21 C22 C23 C19 0.000 0.0 1 -HBF const_32 HC22 C22 C23 HC23 0.000 0.0 1 -HBF const_sp2_sp2_1 C15 C16 C17 C18 0.000 0.0 1 -HBF const_sp2_sp2_4 HC16 C16 C17 C11 0.000 0.0 1 -HBF const_49 C16 C17 C18 C14 0.000 0.0 1 -HBF const_52 C11 C17 C18 HC18 0.000 0.0 1 -HBF const_sp2_sp2_5 C14 C15 C16 C17 0.000 0.0 1 -HBF const_sp2_sp2_8 HC15 C15 C16 HC16 0.000 0.0 1 -HBF const_sp2_sp2_9 C18 C14 C15 C16 0.000 0.0 1 -HBF const_12 HC14 C14 C15 HC15 0.000 0.0 1 -HBF const_13 C15 C14 C18 C17 0.000 0.0 1 -HBF const_16 HC14 C14 C18 HC18 0.000 0.0 1 -HBF sp3_sp3_31 C12 C10 C9 C8 180.000 10.0 3 -HBF sp3_sp3_40 C7 C8 C9 C10 180.000 10.0 3 -HBF sp3_sp3_49 C2 C7 C8 C9 180.000 10.0 3 +HBF sp2_sp2_1 C17 C11 C12 C10 180.000 5.0 2 +HBF sp2_sp2_2 C12 C11 C17 C16 180.000 5.0 2 +HBF sp3_sp3_1 C4 C2 C7 C8 180.000 10.0 3 +HBF sp3_sp3_2 C7 C2 C4 N2 60.000 10.0 3 +HBF sp3_sp3_3 C7 C2 S1 C6 60.000 10.0 3 +HBF sp2_sp3_1 C3 N2 C4 C2 120.000 20.0 6 +HBF sp3_sp3_4 C2 C4 C5 C6 -60.000 10.0 3 +HBF sp2_sp2_3 O3 C3 N2 C4 180.000 5.0 1 +HBF sp2_sp2_4 O3 C3 N1 C5 180.000 5.0 1 +HBF sp3_sp3_5 C5 C6 S1 C2 -60.000 10.0 3 +HBF sp3_sp3_6 C4 C5 C6 S1 60.000 10.0 3 +HBF sp2_sp3_2 C3 N1 C5 C4 0.000 20.0 6 +HBF sp2_sp3_3 C11 C12 C10 C9 120.000 20.0 6 +HBF const_0 C23 C19 C20 C21 0.000 0.0 1 +HBF const_1 C20 C19 C23 C22 0.000 0.0 1 +HBF const_2 C19 C20 C21 C22 0.000 0.0 1 +HBF const_3 C20 C21 C22 C23 0.000 0.0 1 +HBF const_4 C21 C22 C23 C19 0.000 0.0 1 +HBF const_5 C15 C16 C17 C11 180.000 0.0 1 +HBF const_6 C11 C17 C18 C14 180.000 0.0 1 +HBF const_7 C14 C15 C16 C17 0.000 0.0 1 +HBF const_8 C18 C14 C15 C16 0.000 0.0 1 +HBF const_9 C15 C14 C18 C17 0.000 0.0 1 +HBF sp3_sp3_7 C12 C10 C9 C8 180.000 10.0 3 +HBF sp3_sp3_8 C7 C8 C9 C10 180.000 10.0 3 +HBF sp3_sp3_9 C2 C7 C8 C9 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -491,14 +476,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HBF acedrg 290 "dictionary generator" -HBF acedrg_database 12 "data source" -HBF rdkit 2019.09.1 "Chemoinformatics tool" -HBF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HBF servalcat 0.4.62 'optimization tool' +HBF acedrg 311 'dictionary generator' +HBF 'acedrg_database' 12 'data source' +HBF rdkit 2019.09.1 'Chemoinformatics tool' +HBF servalcat 0.4.93 'optimization tool' +HBF metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HC0.cif b/h/HC0.cif index fda2e4c9f3..f498f5e983 100644 --- a/h/HC0.cif +++ b/h/HC0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HC0 HC0 "2 IRON/2 SULFUR/6 CARBONYL/1 WATER INORGANIC CLUSTER" NON-POLYMER 17 15 . data_comp_HC0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,25 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HC0 FE1 FE1 FE FE 10.00 51.293 22.643 17.979 -HC0 FE2 FE2 FE FE 12.00 49.797 21.833 19.028 -HC0 S1 S1 S S -2 49.703 23.296 17.203 -HC0 S2 S2 S S -2 51.699 23.066 19.615 -HC0 O1 O1 O OH2 0 51.986 24.308 16.953 -HC0 O8 O8 O O 0 47.914 23.942 20.814 -HC0 O3 O3 O O 0 54.700 21.832 18.576 -HC0 O4 O4 O O 0 51.893 21.447 14.791 -HC0 O5 O5 O O 0 51.032 19.140 17.530 -HC0 O6 O6 O O 0 50.201 20.079 21.691 -HC0 O7 O7 O O 0 47.082 20.444 18.012 -HC0 C3 C3 C C -2 53.339 22.144 18.350 -HC0 C4 C4 C C -2 51.650 21.932 16.097 -HC0 C5 C5 C C -2 50.818 20.518 18.032 -HC0 C6 C6 C C -2 50.022 20.834 20.508 -HC0 C7 C7 C C -2 48.286 21.045 18.446 -HC0 C8 C8 C C -2 48.703 23.037 20.066 -HC0 HO11 HO11 H H 0 51.861 25.017 17.428 -HC0 HO12 HO12 H H 0 52.836 24.235 16.817 +HC0 FE1 FE1 FE FE 10.00 51.643 22.307 17.700 +HC0 FE2 FE2 FE FE 12.00 49.430 21.855 19.258 +HC0 S1 S1 S S -2 49.611 23.171 17.335 +HC0 S2 S2 S S -2 51.312 23.150 19.748 +HC0 O1 O1 O OH2 0 51.884 24.136 16.918 +HC0 O8 O8 O O 0 47.375 23.744 20.718 +HC0 O3 O3 O O 0 54.308 21.144 18.395 +HC0 O4 O4 O O 0 51.935 21.315 14.890 +HC0 O5 O5 O O 0 50.647 19.742 17.802 +HC0 O6 O6 O O 0 49.769 20.214 21.771 +HC0 O7 O7 O O 0 47.163 20.245 18.070 +HC0 C3 C3 C C -2 53.221 21.619 18.111 +HC0 C4 C4 C C -2 51.816 21.721 16.034 +HC0 C5 C5 C C -2 50.777 20.835 18.337 +HC0 C6 C6 C C -2 49.632 20.877 20.756 +HC0 C7 C7 C C -2 48.078 20.894 18.550 +HC0 C8 C8 C C -2 48.170 23.012 20.153 +HC0 HO11 HO11 H H 0 51.900 24.725 17.549 +HC0 HO12 HO12 H H 0 52.642 24.180 16.507 loop_ _chem_comp_tree.comp_id @@ -107,26 +106,24 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HC0 FE1 FE2 SING n 2.0 0.01 2.0 0.01 -HC0 FE1 FE2 SING n 2.0 0.01 2.0 0.01 -HC0 FE1 S1 SING n 2.37 0.2 2.37 0.2 -HC0 FE1 S2 SING n 2.37 0.2 2.37 0.2 -HC0 FE1 O1 SING n 1.98 0.2 1.98 0.2 -HC0 FE1 C3 SING n 2.05 0.2 2.05 0.2 -HC0 FE1 C4 SING n 2.05 0.2 2.05 0.2 -HC0 FE1 C5 SING n 2.05 0.2 2.05 0.2 -HC0 FE2 S1 SING n 2.34 0.01 2.34 0.01 -HC0 FE2 S2 SING n 2.34 0.01 2.34 0.01 -HC0 FE2 C5 SING n 1.93 0.02 1.93 0.02 -HC0 FE2 C6 SING n 1.8 0.03 1.8 0.03 -HC0 FE2 C7 SING n 1.8 0.03 1.8 0.03 -HC0 FE2 C8 SING n 1.93 0.02 1.93 0.02 -HC0 O8 C8 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC0 O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC0 O4 C4 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC0 O5 C5 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC0 O6 C6 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC0 O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC0 FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +HC0 FE1 S2 SINGLE n 2.23 0.02 2.23 0.02 +HC0 FE1 O1 SINGLE n 2.000 0.04 2.000 0.04 +HC0 FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +HC0 FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +HC0 FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +HC0 FE2 S1 SINGLE n 2.34 0.01 2.34 0.01 +HC0 FE2 S2 SINGLE n 2.34 0.01 2.34 0.01 +HC0 FE2 C5 SINGLE n 1.93 0.02 1.93 0.02 +HC0 FE2 C6 SINGLE n 1.8 0.03 1.8 0.03 +HC0 FE2 C7 SINGLE n 1.8 0.03 1.8 0.03 +HC0 FE2 C8 SINGLE n 1.93 0.02 1.93 0.02 +HC0 O8 C8 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O4 C4 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O6 C6 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC0 O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 HC0 O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 HC0 O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 @@ -137,45 +134,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +HC0 FE1 S1 FE2 109.47 5.0 +HC0 FE1 S2 FE2 109.47 5.0 HC0 FE1 O1 HO11 109.47 5.0 HC0 FE1 O1 HO12 109.47 5.0 HC0 FE1 C3 O3 180.00 5.0 HC0 FE1 C4 O4 180.00 5.0 -HC0 FE1 C5 O5 180.00 5.0 -HC0 FE2 C5 O5 180.00 5.0 +HC0 FE1 C5 FE2 120.00 5.0 +HC0 FE1 C5 O5 120.00 5.0 +HC0 FE2 C5 O5 120.00 5.0 HC0 FE2 C6 O6 180.00 5.0 HC0 FE2 C7 O7 180.00 5.0 HC0 FE2 C8 O8 180.00 5.0 HC0 HO11 O1 HO12 107.391 3.00 -HC0 C5 FE2 S1 91.318 3.029 -HC0 C5 FE2 S2 91.318 3.029 -HC0 C5 FE2 C7 88.868 2.09 -HC0 C5 FE2 C8 176.332 2.982 -HC0 C5 FE2 C6 88.868 2.09 -HC0 S1 FE2 S2 82.249 4.703 -HC0 S1 FE2 C7 90.271 2.866 -HC0 S1 FE2 C8 91.318 3.029 -HC0 S1 FE2 C6 171.974 2.557 -HC0 S2 FE2 C7 171.974 2.557 -HC0 S2 FE2 C8 91.318 3.029 -HC0 S2 FE2 C6 90.271 2.866 -HC0 C7 FE2 C8 88.868 2.09 -HC0 C7 FE2 C6 97.191 1.309 -HC0 C8 FE2 C6 88.868 2.09 +HC0 S1 FE1 S2 90.0 5.0 +HC0 S1 FE1 C3 180.0 5.0 +HC0 S1 FE1 C4 90.0 5.0 +HC0 S1 FE1 C5 90.0 5.0 +HC0 S2 FE1 C3 90.0 5.0 +HC0 S2 FE1 C4 180.0 5.0 +HC0 S2 FE1 C5 90.0 5.0 +HC0 C3 FE1 C4 90.0 5.0 +HC0 C3 FE1 C5 90.0 5.0 +HC0 C4 FE1 C5 90.0 5.0 +HC0 S1 FE2 S2 82.25 4.7 +HC0 S1 FE2 C5 91.32 3.03 +HC0 S1 FE2 C6 171.97 2.56 +HC0 S1 FE2 C7 90.27 2.87 +HC0 S1 FE2 C8 91.32 3.03 +HC0 S2 FE2 C5 91.32 3.03 +HC0 S2 FE2 C6 90.27 2.87 +HC0 S2 FE2 C7 171.97 2.56 +HC0 S2 FE2 C8 91.32 3.03 +HC0 C5 FE2 C6 88.87 2.09 +HC0 C5 FE2 C7 88.87 2.09 +HC0 C5 FE2 C8 176.33 2.98 +HC0 C6 FE2 C7 97.19 1.31 +HC0 C6 FE2 C8 88.87 2.09 +HC0 C7 FE2 C8 88.87 2.09 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HC0 acedrg 290 "dictionary generator" -HC0 acedrg_database 12 "data source" -HC0 rdkit 2019.09.1 "Chemoinformatics tool" -HC0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HC0 servalcat 0.4.62 'optimization tool' +HC0 acedrg 311 'dictionary generator' +HC0 'acedrg_database' 12 'data source' +HC0 rdkit 2019.09.1 'Chemoinformatics tool' +HC0 servalcat 0.4.93 'optimization tool' +HC0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HC1.cif b/h/HC1.cif index dd20ff79a5..0a361b8286 100644 --- a/h/HC1.cif +++ b/h/HC1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HC1 HC1 "2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER" NON-POLYMER 18 14 . data_comp_HC1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,26 +20,26 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HC1 FE1 FE1 FE FE 10.00 16.872 88.285 76.147 -HC1 FE2 FE2 FE FE 10.00 15.209 88.034 77.420 -HC1 S1 S1 S S -2 15.911 86.183 76.391 -HC1 S2 S2 S S -2 14.837 89.263 75.596 -HC1 O1 O1 O OH2 0 16.188 88.206 74.267 -HC1 O2 O2 O OH2 0 13.428 87.816 76.535 -HC1 O3 O3 O O 0 18.358 91.059 75.437 -HC1 O4 O4 O O 0 19.697 86.764 76.448 -HC1 O5 O5 O O 0 17.546 89.204 79.008 -HC1 O6 O6 O O 0 14.024 90.514 79.030 -HC1 O7 O7 O O 0 15.392 86.246 80.049 -HC1 C3 C3 C C -2 17.691 89.853 75.753 -HC1 C4 C4 C C -2 18.465 87.445 76.314 -HC1 C5 C5 C C -2 16.805 88.690 77.919 -HC1 C6 C6 C C -2 14.558 89.408 78.330 -HC1 C7 C7 C C -2 15.316 87.069 78.899 -HC1 HO11 HO11 H H 0 16.093 87.392 73.997 -HC1 HO12 HO12 H H 0 16.735 88.587 73.718 -HC1 HO21 HO21 H H 0 12.795 87.912 77.113 -HC1 HO22 HO22 H H 0 13.340 87.029 76.191 +HC1 FE1 FE1 FE FE 10.00 17.076 88.436 76.068 +HC1 FE2 FE2 FE FE 10.00 14.862 88.217 77.765 +HC1 S1 S1 S S -2 15.721 86.683 76.325 +HC1 S2 S2 S S -2 15.153 89.560 75.955 +HC1 O1 O1 O OH2 0 16.508 87.433 74.431 +HC1 O2 O2 O OH2 0 12.909 87.782 77.387 +HC1 O3 O3 O O 0 18.729 90.926 75.974 +HC1 O4 O4 O O 0 19.552 86.791 76.417 +HC1 O5 O5 O O 0 17.374 88.533 78.761 +HC1 O6 O6 O O 0 14.021 90.474 79.570 +HC1 O7 O7 O O 0 14.804 86.299 80.091 +HC1 C3 C3 C C -2 18.054 89.910 76.012 +HC1 C4 C4 C C -2 18.541 87.459 76.277 +HC1 C5 C5 C C -2 16.628 88.605 77.795 +HC1 C6 C6 C C -2 14.362 89.559 78.838 +HC1 C7 C7 C C -2 14.829 87.076 79.151 +HC1 HO11 HO11 H H 0 16.101 87.968 73.890 +HC1 HO12 HO12 H H 0 17.204 87.132 74.019 +HC1 HO21 HO21 H H 0 12.476 87.707 78.130 +HC1 HO22 HO22 H H 0 12.856 87.024 76.978 loop_ _chem_comp_tree.comp_id @@ -109,23 +108,23 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HC1 FE1 S1 SING n 2.33 0.02 2.33 0.02 -HC1 FE1 S2 SING n 2.33 0.02 2.33 0.02 -HC1 FE1 O1 SING n 2.0 0.01 2.0 0.01 -HC1 FE1 C3 SING n 1.81 0.03 1.81 0.03 -HC1 FE1 C4 SING n 1.81 0.03 1.81 0.03 -HC1 FE1 C5 SING n 1.81 0.03 1.81 0.03 -HC1 FE2 S1 SING n 2.23 0.02 2.23 0.02 -HC1 FE2 S2 SING n 2.23 0.02 2.23 0.02 -HC1 FE2 O2 SING n 2.0 0.01 2.0 0.01 -HC1 FE2 C5 SING n 1.77 0.03 1.77 0.03 -HC1 FE2 C6 SING n 1.77 0.03 1.77 0.03 -HC1 FE2 C7 SING n 1.77 0.03 1.77 0.03 -HC1 O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC1 O4 C4 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC1 O5 C5 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC1 O6 C6 DOUBLE n 1.414 0.0200 1.414 0.0200 -HC1 O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +HC1 FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +HC1 FE1 S2 SINGLE n 2.23 0.02 2.23 0.02 +HC1 FE1 O1 SINGLE n 2.000 0.04 2.000 0.04 +HC1 FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +HC1 FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +HC1 FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +HC1 FE2 S1 SINGLE n 2.29 0.04 2.29 0.04 +HC1 FE2 S2 SINGLE n 2.29 0.04 2.29 0.04 +HC1 FE2 O2 SINGLE n 2.03 0.09 2.03 0.09 +HC1 FE2 C5 SINGLE n 1.79 0.04 1.79 0.04 +HC1 FE2 C6 SINGLE n 1.79 0.04 1.79 0.04 +HC1 FE2 C7 SINGLE n 1.79 0.04 1.79 0.04 +HC1 O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O4 C4 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O6 C6 DOUBLE n 1.220 0.0200 1.220 0.0200 +HC1 O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 HC1 O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 HC1 O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 HC1 O2 HO21 SINGLE n 0.972 0.0180 0.863 0.0200 @@ -138,52 +137,54 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +HC1 FE1 S1 FE2 109.47 5.0 +HC1 FE1 S2 FE2 109.47 5.0 HC1 FE1 O1 HO11 109.47 5.0 HC1 FE1 O1 HO12 109.47 5.0 HC1 FE1 C3 O3 180.00 5.0 HC1 FE1 C4 O4 180.00 5.0 -HC1 FE1 C5 O5 180.00 5.0 +HC1 FE1 C5 FE2 120.00 5.0 +HC1 FE1 C5 O5 120.00 5.0 HC1 FE2 O2 HO21 109.47 5.0 HC1 FE2 O2 HO22 109.47 5.0 -HC1 FE2 C5 O5 180.00 5.0 +HC1 FE2 C5 O5 120.00 5.0 HC1 FE2 C6 O6 180.00 5.0 HC1 FE2 C7 O7 180.00 5.0 HC1 HO11 O1 HO12 107.391 3.00 HC1 HO21 O2 HO22 107.391 3.00 -HC1 S1 FE1 S2 83.095 7.866 -HC1 S1 FE1 C3 170.939 5.127 -HC1 S1 FE1 C4 91.957 4.378 -HC1 S1 FE1 C5 91.957 4.378 -HC1 S2 FE1 C3 91.957 4.378 -HC1 S2 FE1 C4 170.939 5.127 -HC1 S2 FE1 C5 91.957 4.378 -HC1 C3 FE1 C4 92.711 2.214 -HC1 C3 FE1 C5 92.711 2.214 -HC1 C4 FE1 C5 92.711 2.214 +HC1 S1 FE1 S2 90.0 5.0 +HC1 S1 FE1 C3 180.0 5.0 +HC1 S1 FE1 C4 90.0 5.0 +HC1 S1 FE1 C5 90.0 5.0 +HC1 S2 FE1 C3 90.0 5.0 +HC1 S2 FE1 C4 180.0 5.0 +HC1 S2 FE1 C5 90.0 5.0 +HC1 C3 FE1 C4 90.0 5.0 +HC1 C3 FE1 C5 90.0 5.0 +HC1 C4 FE1 C5 90.0 5.0 HC1 S1 FE2 S2 90.0 5.0 -HC1 S1 FE2 C6 180.0 5.0 +HC1 S1 FE2 O2 90.0 5.0 HC1 S1 FE2 C5 90.0 5.0 +HC1 S1 FE2 C6 180.0 5.0 HC1 S1 FE2 C7 90.0 5.0 -HC1 S2 FE2 C6 90.0 5.0 +HC1 S2 FE2 O2 90.0 5.0 HC1 S2 FE2 C5 90.0 5.0 +HC1 S2 FE2 C6 90.0 5.0 HC1 S2 FE2 C7 180.0 5.0 -HC1 C6 FE2 C5 90.0 5.0 -HC1 C6 FE2 C7 90.0 5.0 +HC1 O2 FE2 C5 180.0 5.0 +HC1 O2 FE2 C6 90.0 5.0 +HC1 O2 FE2 C7 90.0 5.0 +HC1 C5 FE2 C6 90.0 5.0 HC1 C5 FE2 C7 90.0 5.0 +HC1 C6 FE2 C7 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HC1 acedrg 289 "dictionary generator" -HC1 acedrg_database 12 "data source" -HC1 rdkit 2019.09.1 "Chemoinformatics tool" -HC1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HC1 servalcat 0.4.62 'optimization tool' +HC1 acedrg 311 'dictionary generator' +HC1 'acedrg_database' 12 'data source' +HC1 rdkit 2019.09.1 'Chemoinformatics tool' +HC1 servalcat 0.4.93 'optimization tool' +HC1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HCB.cif b/h/HCB.cif index 0a4efd7ba2..0dc2f28435 100644 --- a/h/HCB.cif +++ b/h/HCB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HCB HCB 5-HYDROXYBENZIMIDAZOLYLCOBAMIDE NON-POLYMER 173 89 . data_comp_HCB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,180 +20,180 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCB CO CO CO CO 1.00 -3.460 43.911 42.861 -HCB N21 N21 N NRD5 0 -4.823 44.604 41.818 -HCB N22 N22 N NRD5 0 -3.698 45.244 44.226 -HCB N23 N23 N NRD5 0 -1.721 43.445 43.431 -HCB N24 N24 N NRD5 -1 -3.612 42.457 41.697 -HCB C1 C1 C CT 0 -4.788 44.196 40.396 -HCB C20 C20 C CH3 0 -3.463 44.848 39.961 -HCB C2 C2 C CT 0 -6.212 44.840 39.895 -HCB C25 C25 C CH3 0 -6.138 45.216 38.398 -HCB C26 C26 C CH2 0 -7.472 43.903 40.081 -HCB C27 C27 C C 0 -8.853 44.403 39.666 -HCB O28 O28 O O 0 -9.559 45.004 40.485 -HCB N29 N29 N NH2 0 -9.304 44.137 38.440 -HCB C3 C3 C CH1 0 -6.394 46.059 40.891 -HCB C30 C30 C CH2 0 -5.894 47.506 40.584 -HCB C31 C31 C CH2 0 -6.926 48.500 40.028 -HCB C32 C32 C C 0 -6.348 49.528 39.073 -HCB O34 O34 O O 0 -6.287 49.272 37.865 -HCB N33 N33 N NH2 0 -5.922 50.685 39.566 -HCB C4 C4 C CR5 0 -5.703 45.501 42.129 -HCB C5 C5 C C 0 -5.884 45.765 43.457 -HCB C35 C35 C CH3 0 -7.258 45.556 44.082 -HCB C6 C6 C CR5 0 -4.787 46.073 44.246 -HCB C7 C7 C CT 0 -4.525 47.289 45.155 -HCB C36 C36 C CH3 0 -5.239 48.551 44.618 -HCB C37 C37 C CH2 0 -4.876 47.075 46.679 -HCB C38 C38 C C 0 -6.286 46.705 47.111 -HCB O39 O39 O O 0 -6.528 45.518 47.358 -HCB N40 N40 N NH2 0 -7.220 47.643 47.255 -HCB C8 C8 C CH1 0 -2.952 47.341 45.076 -HCB C41 C41 C CH2 0 -2.230 48.225 44.017 -HCB C42 C42 C CH2 0 -0.830 48.720 44.412 -HCB C43 C43 C C 0 -0.220 49.685 43.414 -HCB O44 O44 O O 0 0.484 49.251 42.495 -HCB N45 N45 N NH2 0 -0.459 50.983 43.562 -HCB C9 C9 C CR5 0 -2.647 45.875 44.790 -HCB C10 C10 C C1 0 -1.440 45.228 45.016 -HCB C11 C11 C CR5 0 -0.979 44.058 44.391 -HCB C12 C12 C CT 0 0.324 43.313 44.695 -HCB C46 C46 C CH3 0 0.234 42.664 46.094 -HCB C47 C47 C CH3 0 1.532 44.283 44.689 -HCB C13 C13 C CH1 0 0.303 42.227 43.575 -HCB C48 C48 C CH2 0 1.200 42.270 42.305 -HCB C49 C49 C CH2 0 2.527 41.497 42.382 -HCB C50 C50 C C 0 3.640 42.053 41.514 -HCB O51 O51 O O 0 3.727 41.699 40.333 -HCB N52 N52 N NH2 0 4.504 42.901 42.058 -HCB C14 C14 C CR5 0 -1.171 42.232 43.154 -HCB C15 C15 C C 0 -1.935 41.197 42.603 -HCB C53 C53 C CH3 0 -1.888 39.825 43.268 -HCB C16 C16 C CR5 0 -2.839 41.422 41.545 -HCB C17 C17 C CT 0 -3.140 40.707 40.205 -HCB C54 C54 C CH3 0 -3.828 39.343 40.503 -HCB C55 C55 C CH2 0 -1.846 40.431 39.376 -HCB C56 C56 C CH2 0 -0.916 41.610 39.029 -HCB C57 C57 C C 0 0.340 41.265 38.255 -HCB O58 O58 O O 0 1.108 40.382 38.673 -HCB N59 N59 N NH1 0 0.618 42.011 37.168 -HCB C18 C18 C CH1 0 -4.105 41.740 39.487 -HCB C60 C60 C CH2 0 -5.206 41.238 38.517 -HCB C61 C61 C C 0 -4.689 40.589 37.238 -HCB O63 O63 O O 0 -4.098 41.270 36.391 -HCB N62 N62 N NH2 0 -4.901 39.285 37.060 -HCB C19 C19 C CH1 0 -4.609 42.676 40.621 -HCB C1P C1P C CH2 0 1.909 42.114 36.499 -HCB C2P C2P C CH1 0 2.824 43.167 37.119 -HCB C3P C3P C CH3 0 4.169 43.300 36.438 -HCB O3 O3 O O2 0 2.149 44.456 37.062 -HCB O4 O4 O OP -1 1.087 44.302 39.368 -HCB O5 O5 O O 0 0.841 46.387 37.918 -HCB P P P P 0 1.677 45.234 38.364 -HCB O2 O2 O O2 0 3.097 45.732 38.939 -HCB C3R C3R C CH1 0 3.786 46.862 38.406 -HCB C2R C2R C CH1 0 3.597 48.136 39.252 -HCB O7R O7R O OH1 0 2.342 48.157 39.906 -HCB C1R C1R C CH1 0 4.772 48.094 40.223 -HCB O6R O6R O O2 0 5.790 47.308 39.599 -HCB C4R C4R C CH1 0 5.297 46.588 38.447 -HCB C5R C5R C CH2 0 6.110 46.986 37.230 -HCB O8R O8R O OH1 0 6.203 48.391 37.053 -HCB N1B N1B N NR5 0 4.476 47.547 41.544 -HCB C8B C8B C CR56 0 4.097 48.268 42.664 -HCB C2B C2B C CR15 0 4.511 46.246 41.927 -HCB N3B N3B N NRD5 0 4.193 46.063 43.186 -HCB C9B C9B C CR56 0 3.922 47.329 43.690 -HCB C4B C4B C CR16 0 3.535 47.738 44.969 -HCB C5B C5B C CR6 0 3.332 49.084 45.186 -HCB O5M O5M O OH1 0 2.952 49.461 46.448 -HCB C6B C6B C CR16 0 3.510 50.019 44.154 -HCB C7B C7B C CR16 0 3.891 49.627 42.892 -HCB H201 H201 H H 0 -3.270 44.625 39.032 -HCB H202 H202 H H 0 -2.724 44.542 40.522 -HCB H203 H203 H H 0 -3.523 45.812 40.040 -HCB H251 H251 H H 0 -6.949 45.685 38.132 -HCB H252 H252 H H 0 -6.043 44.407 37.862 -HCB H253 H253 H H 0 -5.377 45.797 38.230 -HCB H261 H261 H H 0 -7.527 43.643 41.036 -HCB H262 H262 H H 0 -7.311 43.068 39.577 -HCB H291 H291 H H 0 -10.111 44.414 38.195 -HCB H292 H292 H H 0 -8.800 43.692 37.858 -HCB H3 H3 H H 0 -7.344 46.122 41.133 -HCB H301 H301 H H 0 -5.145 47.455 39.950 -HCB H302 H302 H H 0 -5.533 47.889 41.418 -HCB H311 H311 H H 0 -7.339 48.964 40.771 -HCB H312 H312 H H 0 -7.622 48.010 39.565 -HCB H331 H331 H H 0 -5.583 51.293 39.014 -HCB H332 H332 H H 0 -5.964 50.870 40.435 -HCB H351 H351 H H 0 -7.870 45.194 43.423 -HCB H352 H352 H H 0 -7.597 46.406 44.404 -HCB H353 H353 H H 0 -7.182 44.937 44.824 -HCB H361 H361 H H 0 -6.197 48.488 44.799 -HCB H362 H362 H H 0 -5.107 48.621 43.654 -HCB H363 H363 H H 0 -4.881 49.348 45.056 -HCB H371 H371 H H 0 -4.639 47.890 47.153 -HCB H372 H372 H H 0 -4.293 46.380 47.026 -HCB H401 H401 H H 0 -8.040 47.416 47.509 -HCB H402 H402 H H 0 -7.033 48.497 47.097 -HCB H8 H8 H H 0 -2.571 47.552 45.970 -HCB H411 H411 H H 0 -2.774 49.015 43.823 -HCB H412 H412 H H 0 -2.150 47.714 43.178 -HCB H421 H421 H H 0 -0.243 47.956 44.504 -HCB H422 H422 H H 0 -0.883 49.158 45.275 -HCB H451 H451 H H 0 -0.106 51.558 42.985 -HCB H452 H452 H H 0 -0.966 51.295 44.224 -HCB H10 H10 H H 0 -0.851 45.656 45.615 -HCB H461 H461 H H 0 1.039 42.135 46.268 -HCB H462 H462 H H 0 -0.549 42.080 46.136 -HCB H463 H463 H H 0 0.149 43.358 46.777 -HCB H471 H471 H H 0 1.477 44.893 45.453 -HCB H472 H472 H H 0 1.525 44.807 43.866 -HCB H473 H473 H H 0 2.366 43.774 44.741 -HCB H13 H13 H H 0 0.446 41.339 43.997 -HCB H481 H481 H H 0 1.392 43.207 42.075 -HCB H482 H482 H H 0 0.693 41.894 41.562 -HCB H491 H491 H H 0 2.361 40.581 42.117 -HCB H492 H492 H H 0 2.832 41.483 43.302 -HCB H521 H521 H H 0 5.164 43.224 41.560 -HCB H522 H522 H H 0 4.441 43.159 42.907 -HCB H531 H531 H H 0 -1.447 39.886 44.130 -HCB H532 H532 H H 0 -1.400 39.209 42.700 -HCB H533 H533 H H 0 -2.792 39.498 43.396 -HCB H541 H541 H H 0 -3.223 38.767 40.999 -HCB H542 H542 H H 0 -4.067 38.898 39.670 -HCB H543 H543 H H 0 -4.635 39.492 41.033 -HCB H551 H551 H H 0 -2.110 40.010 38.533 -HCB H552 H552 H H 0 -1.308 39.775 39.865 -HCB H561 H561 H H 0 -0.657 42.049 39.846 -HCB H562 H562 H H 0 -1.414 42.257 38.515 -HCB H59 H59 H H 0 -0.025 42.520 36.860 -HCB H18 H18 H H 0 -3.540 42.331 38.928 -HCB H601 H601 H H 0 -5.753 42.001 38.256 -HCB H602 H602 H H 0 -5.795 40.617 38.982 -HCB H621 H621 H H 0 -4.608 38.887 36.323 -HCB H622 H622 H H 0 -5.332 38.804 37.671 -HCB H19 H19 H H 0 -5.472 42.321 40.935 -HCB H1P1 H1P1 H H 0 1.753 42.342 35.552 -HCB H1P2 H1P2 H H 0 2.357 41.236 36.531 -HCB H2P H2P H H 0 2.964 42.899 38.065 -HCB H3P1 H3P1 H H 0 4.698 43.971 36.898 -HCB H3P2 H3P2 H H 0 4.041 43.569 35.512 -HCB H3P3 H3P3 H H 0 4.635 42.447 36.466 -HCB H3R H3R H H 0 3.482 47.044 37.484 -HCB H2R H2R H H 0 3.688 48.924 38.657 -HCB H7R H7R H H 0 2.198 48.913 40.247 -HCB H1R H1R H H 0 5.128 49.016 40.331 -HCB H4R H4R H H 0 5.437 45.620 38.603 -HCB H5R1 H5R1 H H 0 5.712 46.587 36.428 -HCB H5R2 H5R2 H H 0 7.011 46.616 37.320 -HCB H8R H8R H H 0 6.665 48.552 36.363 -HCB H2B H2B H H 0 4.744 45.556 41.336 -HCB H4B H4B H H 0 3.415 47.105 45.665 -HCB H5M H5M H H 0 2.850 50.313 46.491 -HCB H6B H6B H H 0 3.365 50.932 44.328 -HCB H7B H7B H H 0 4.006 50.263 42.209 +HCB CO CO CO CO 1.00 -3.849 43.714 43.703 +HCB N21 N21 N NRD5 1 -5.136 44.848 42.742 +HCB N22 N22 N NRD5 1 -4.829 44.226 45.340 +HCB N23 N23 N NRD5 1 -2.578 42.419 44.457 +HCB N24 N24 N NRD5 -1 -3.305 43.011 41.938 +HCB C1 C1 C CT 0 -4.770 44.976 41.304 +HCB C20 C20 C CH3 0 -3.581 45.948 41.407 +HCB C2 C2 C CT 0 -6.206 45.502 40.713 +HCB C25 C25 C CH3 0 -6.088 46.361 39.433 +HCB C26 C26 C CH2 0 -7.257 44.355 40.417 +HCB C27 C27 C C 0 -8.677 44.714 39.990 +HCB O28 O28 O O 0 -9.563 44.819 40.846 +HCB N29 N29 N NH2 0 -8.963 44.838 38.694 +HCB C3 C3 C CH1 0 -6.754 46.300 41.961 +HCB C30 C30 C CH2 0 -6.517 47.835 42.158 +HCB C31 C31 C CH2 0 -7.729 48.759 41.942 +HCB C32 C32 C C 0 -7.423 50.082 41.263 +HCB O34 O34 O O 0 -7.777 50.262 40.092 +HCB N33 N33 N NH2 0 -6.787 51.020 41.955 +HCB C4 C4 C CR5 0 -6.223 45.491 43.151 +HCB C5 C5 C C 0 -6.769 45.440 44.474 +HCB C35 C35 C CH3 0 -8.167 46.023 44.702 +HCB C6 C6 C CR5 0 -6.037 44.887 45.578 +HCB C7 C7 C CT 0 -6.345 44.800 47.103 +HCB C36 C36 C CH3 0 -7.066 46.022 47.726 +HCB C37 C37 C CH2 0 -7.140 43.485 47.461 +HCB C38 C38 C C 0 -8.489 43.234 46.808 +HCB O39 O39 O O 0 -8.522 42.681 45.703 +HCB N40 N40 N NH2 0 -9.603 43.616 47.429 +HCB C8 C8 C CH1 0 -4.891 44.643 47.675 +HCB C41 C41 C CH2 0 -4.009 45.898 47.949 +HCB C42 C42 C CH2 0 -2.764 45.695 48.825 +HCB C43 C43 C C 0 -1.924 46.949 48.980 +HCB O44 O44 O O 0 -1.158 47.285 48.069 +HCB N45 N45 N NH2 0 -2.032 47.658 50.098 +HCB C9 C9 C CR5 0 -4.290 43.855 46.524 +HCB C10 C10 C C1 0 -3.301 42.915 46.721 +HCB C11 C11 C CR5 0 -2.522 42.211 45.812 +HCB C12 C12 C CT 0 -1.597 41.052 46.190 +HCB C46 C46 C CH3 0 -2.414 39.742 46.268 +HCB C47 C47 C CH3 0 -0.871 41.245 47.545 +HCB C13 C13 C CH1 0 -0.676 41.103 44.938 +HCB C48 C48 C CH2 0 0.639 41.936 44.864 +HCB C49 C49 C CH2 0 1.933 41.108 44.802 +HCB C50 C50 C C 0 3.199 41.879 45.128 +HCB O51 O51 O O 0 3.626 42.718 44.326 +HCB N52 N52 N NH2 0 3.829 41.624 46.270 +HCB C14 C14 C CR5 0 -1.628 41.624 43.848 +HCB C15 C15 C C 0 -1.569 41.415 42.435 +HCB C53 C53 C CH3 0 -0.546 40.403 41.904 +HCB C16 C16 C CR5 0 -2.432 42.112 41.500 +HCB C17 C17 C CT 0 -2.589 42.000 39.955 +HCB C54 C54 C CH3 0 -3.342 40.665 39.666 +HCB C55 C55 C CH2 0 -1.277 42.020 39.103 +HCB C56 C56 C CH2 0 -0.202 43.080 39.414 +HCB C57 C57 C C 0 1.190 42.644 39.009 +HCB O58 O58 O O 0 1.986 42.257 39.878 +HCB N59 N59 N NH1 0 1.513 42.708 37.705 +HCB C18 C18 C CH1 0 -3.454 43.283 39.624 +HCB C60 C60 C CH2 0 -4.232 43.313 38.275 +HCB C61 C61 C C 0 -3.578 43.977 37.066 +HCB O63 O63 O O 0 -2.498 44.574 37.154 +HCB N62 N62 N NH2 0 -4.229 43.888 35.907 +HCB C19 C19 C CH1 0 -4.254 43.562 40.929 +HCB C1P C1P C CH2 0 2.760 42.238 37.114 +HCB C2P C2P C CH1 0 3.877 43.272 37.138 +HCB C3P C3P C CH3 0 5.215 42.756 36.655 +HCB O3 O3 O O2 0 3.464 44.369 36.276 +HCB O4 O4 O OP -1 2.597 45.733 38.288 +HCB O5 O5 O O 0 1.791 46.163 35.905 +HCB P P P P 0 2.890 45.747 36.824 +HCB O2 O2 O O2 0 4.178 46.691 36.609 +HCB C3R C3R C CH1 0 4.683 47.013 35.312 +HCB C2R C2R C CH1 0 4.372 48.462 34.877 +HCB O7R O7R O OH1 0 3.410 49.079 35.714 +HCB C1R C1R C CH1 0 5.728 49.168 34.887 +HCB O6R O6R O O2 0 6.715 48.140 34.799 +HCB C4R C4R C CH1 0 6.215 46.902 35.343 +HCB C5R C5R C CH2 0 6.833 45.758 34.567 +HCB O8R O8R O OH1 0 6.675 45.893 33.163 +HCB N1B N1B N NR5 0 6.071 50.025 36.026 +HCB C8B C8B C CR56 0 6.683 51.267 35.941 +HCB C2B C2B C CR15 0 5.909 49.780 37.353 +HCB N3B N3B N NRD5 0 6.335 50.752 38.123 +HCB C9B C9B C CR56 0 6.840 51.716 37.260 +HCB C4B C4B C CR16 0 7.428 52.955 37.525 +HCB C5B C5B C CR6 0 7.850 53.715 36.456 +HCB O5M O5M O OH1 0 8.426 54.927 36.742 +HCB C6B C6B C CR16 0 7.689 53.263 35.138 +HCB C7B C7B C CR16 0 7.109 52.046 34.866 +HCB H201 H201 H H 0 -3.245 46.160 40.515 +HCB H202 H202 H H 0 -2.861 45.555 41.937 +HCB H203 H203 H H 0 -3.853 46.773 41.837 +HCB H251 H251 H H 0 -6.925 46.833 39.273 +HCB H252 H252 H H 0 -5.897 45.796 38.666 +HCB H253 H253 H H 0 -5.373 47.014 39.526 +HCB H261 H261 H H 0 -7.329 43.785 41.224 +HCB H262 H262 H H 0 -6.890 43.777 39.704 +HCB H291 H291 H H 0 -9.786 45.054 38.440 +HCB H292 H292 H H 0 -8.338 44.699 38.076 +HCB H3 H3 H H 0 -7.721 46.162 41.972 +HCB H301 H301 H H 0 -5.794 48.129 41.563 +HCB H302 H302 H H 0 -6.198 47.979 43.079 +HCB H311 H311 H H 0 -8.126 48.945 42.805 +HCB H312 H312 H H 0 -8.394 48.295 41.411 +HCB H331 H331 H H 0 -6.607 51.798 41.567 +HCB H332 H332 H H 0 -6.535 50.889 42.797 +HCB H351 H351 H H 0 -8.689 45.987 43.887 +HCB H352 H352 H H 0 -8.089 46.946 44.990 +HCB H353 H353 H H 0 -8.634 45.513 45.378 +HCB H361 H361 H H 0 -8.026 45.964 47.574 +HCB H362 H362 H H 0 -6.732 46.845 47.320 +HCB H363 H363 H H 0 -6.906 46.049 48.691 +HCB H371 H371 H H 0 -7.272 43.464 48.423 +HCB H372 H372 H H 0 -6.583 42.720 47.245 +HCB H401 H401 H H 0 -10.393 43.470 47.052 +HCB H402 H402 H H 0 -9.565 44.022 48.220 +HCB H8 H8 H H 0 -4.904 44.081 48.495 +HCB H411 H411 H H 0 -4.556 46.585 48.385 +HCB H412 H412 H H 0 -3.718 46.269 47.083 +HCB H421 H421 H H 0 -2.212 45.003 48.433 +HCB H422 H422 H H 0 -3.043 45.390 49.700 +HCB H451 H451 H H 0 -1.540 48.391 50.194 +HCB H452 H452 H H 0 -2.586 47.425 50.754 +HCB H10 H10 H H 0 -3.161 42.706 47.629 +HCB H461 H461 H H 0 -1.812 38.981 46.390 +HCB H462 H462 H H 0 -2.924 39.620 45.444 +HCB H463 H463 H H 0 -3.037 39.785 47.022 +HCB H471 H471 H H 0 -1.500 41.112 48.284 +HCB H472 H472 H H 0 -0.514 42.151 47.600 +HCB H473 H473 H H 0 -0.138 40.603 47.624 +HCB H13 H13 H H 0 -0.443 40.166 44.708 +HCB H481 H481 H H 0 0.692 42.538 45.637 +HCB H482 H482 H H 0 0.609 42.506 44.060 +HCB H491 H491 H H 0 2.019 40.746 43.908 +HCB H492 H492 H H 0 1.857 40.360 45.413 +HCB H521 H521 H H 0 4.572 42.071 46.462 +HCB H522 H522 H H 0 3.532 41.020 46.852 +HCB H531 H531 H H 0 -0.254 39.804 42.606 +HCB H532 H532 H H 0 0.223 40.879 41.554 +HCB H533 H533 H H 0 -0.940 39.871 41.199 +HCB H541 H541 H H 0 -2.869 39.925 40.076 +HCB H542 H542 H H 0 -3.392 40.505 38.704 +HCB H543 H543 H H 0 -4.246 40.703 40.033 +HCB H551 H551 H H 0 -1.523 42.128 38.162 +HCB H552 H552 H H 0 -0.851 41.142 39.171 +HCB H561 H561 H H 0 -0.204 43.275 40.361 +HCB H562 H562 H H 0 -0.423 43.899 38.948 +HCB H59 H59 H H 0 0.922 43.068 37.166 +HCB H18 H18 H H 0 -2.826 44.050 39.588 +HCB H601 H601 H H 0 -5.076 43.756 38.420 +HCB H602 H602 H H 0 -4.454 42.405 38.016 +HCB H621 H621 H H 0 -3.887 44.261 35.178 +HCB H622 H622 H H 0 -5.006 43.457 35.854 +HCB H19 H19 H H 0 -5.037 42.967 40.905 +HCB H1P1 H1P1 H H 0 2.584 41.982 36.178 +HCB H1P2 H1P2 H H 0 3.055 41.431 37.598 +HCB H2P H2P H H 0 3.970 43.585 38.076 +HCB H3P1 H3P1 H H 0 5.873 43.469 36.706 +HCB H3P2 H3P2 H H 0 5.136 42.457 35.733 +HCB H3P3 H3P3 H H 0 5.501 42.013 37.213 +HCB H3R H3R H H 0 4.299 46.406 34.635 +HCB H2R H2R H H 0 4.035 48.424 33.946 +HCB H7R H7R H H 0 3.153 49.809 35.384 +HCB H1R H1R H H 0 5.796 49.704 34.054 +HCB H4R H4R H H 0 6.511 46.832 36.287 +HCB H5R1 H5R1 H H 0 6.433 44.914 34.855 +HCB H5R2 H5R2 H H 0 7.788 45.714 34.778 +HCB H8R H8R H H 0 7.037 45.230 32.781 +HCB H2B H2B H H 0 5.512 48.992 37.674 +HCB H4B H4B H H 0 7.538 53.258 38.417 +HCB H5M H5M H H 0 8.658 55.329 36.018 +HCB H6B H6B H H 0 7.983 53.802 34.425 +HCB H7B H7B H H 0 7.007 51.755 33.977 loop_ _chem_comp_tree.comp_id @@ -576,10 +575,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCB CO N21 SING n 1.87 0.05 1.87 0.05 -HCB CO N22 SING n 1.87 0.05 1.87 0.05 -HCB CO N23 SING n 1.87 0.05 1.87 0.05 -HCB CO N24 SING n 1.84 0.05 1.84 0.05 +HCB CO N21 SINGLE n 1.96 0.05 1.96 0.05 +HCB CO N22 SINGLE n 1.96 0.05 1.96 0.05 +HCB CO N23 SINGLE n 1.96 0.05 1.96 0.05 +HCB CO N24 SINGLE n 1.96 0.05 1.96 0.05 HCB N21 C1 SINGLE n 1.482 0.0104 1.482 0.0104 HCB N21 C4 DOUBLE n 1.294 0.0168 1.294 0.0168 HCB N22 C6 SINGLE n 1.357 0.0200 1.357 0.0200 @@ -768,344 +767,352 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HCB C1 N21 C4 108.128 3.00 -HCB C6 N22 C9 108.742 1.50 -HCB C11 N23 C14 108.742 1.50 -HCB C16 N24 C19 108.128 3.00 -HCB N21 C1 C20 110.055 3.00 -HCB N21 C1 C2 104.755 3.00 -HCB N21 C1 C19 108.813 3.00 -HCB C20 C1 C2 113.530 3.00 -HCB C20 C1 C19 111.229 3.00 -HCB C2 C1 C19 114.334 3.00 -HCB C1 C20 H201 109.484 1.50 -HCB C1 C20 H202 109.484 1.50 -HCB C1 C20 H203 109.484 1.50 -HCB H201 C20 H202 109.496 2.13 -HCB H201 C20 H203 109.496 2.13 -HCB H202 C20 H203 109.496 2.13 -HCB C1 C2 C25 113.530 3.00 -HCB C1 C2 C26 113.530 3.00 -HCB C1 C2 C3 104.595 3.00 -HCB C25 C2 C26 110.191 1.50 -HCB C25 C2 C3 114.132 1.50 -HCB C26 C2 C3 107.144 1.50 -HCB C2 C25 H251 109.469 1.50 -HCB C2 C25 H252 109.469 1.50 -HCB C2 C25 H253 109.469 1.50 -HCB H251 C25 H252 109.332 1.58 -HCB H251 C25 H253 109.332 1.58 -HCB H252 C25 H253 109.332 1.58 -HCB C2 C26 C27 115.051 1.50 -HCB C2 C26 H261 108.507 1.50 -HCB C2 C26 H262 108.507 1.50 -HCB C27 C26 H261 108.462 1.50 -HCB C27 C26 H262 108.462 1.50 -HCB H261 C26 H262 107.490 1.50 -HCB C26 C27 O28 121.175 2.80 -HCB C26 C27 N29 116.762 3.00 -HCB O28 C27 N29 122.063 1.50 -HCB C27 N29 H291 119.975 1.50 -HCB C27 N29 H292 119.975 1.50 -HCB H291 N29 H292 120.050 3.00 -HCB C2 C3 C30 118.950 1.50 -HCB C2 C3 C4 103.889 3.00 -HCB C2 C3 H3 108.277 1.50 -HCB C30 C3 C4 111.549 3.00 -HCB C30 C3 H3 109.515 1.50 -HCB C4 C3 H3 111.033 3.00 -HCB C3 C30 C31 114.209 3.00 -HCB C3 C30 H301 108.813 1.50 -HCB C3 C30 H302 108.813 1.50 -HCB C31 C30 H301 108.703 1.50 -HCB C31 C30 H302 108.703 1.50 -HCB H301 C30 H302 107.711 1.50 -HCB C30 C31 C32 113.468 3.00 -HCB C30 C31 H311 108.869 1.50 -HCB C30 C31 H312 108.869 1.50 -HCB C32 C31 H311 108.867 1.50 -HCB C32 C31 H312 108.867 1.50 -HCB H311 C31 H312 107.930 1.50 -HCB C31 C32 O34 120.409 1.50 -HCB C31 C32 N33 117.063 2.62 -HCB O34 C32 N33 122.527 1.50 -HCB C32 N33 H331 119.917 2.87 -HCB C32 N33 H332 119.917 2.87 -HCB H331 N33 H332 120.165 3.00 -HCB N21 C4 C3 112.289 2.95 -HCB N21 C4 C5 123.194 3.00 -HCB C3 C4 C5 124.518 3.00 -HCB C4 C5 C35 118.925 1.50 -HCB C4 C5 C6 122.150 3.00 -HCB C35 C5 C6 118.925 1.50 -HCB C5 C35 H351 109.470 1.50 -HCB C5 C35 H352 109.470 1.50 -HCB C5 C35 H353 109.470 1.50 -HCB H351 C35 H352 109.470 1.50 -HCB H351 C35 H353 109.470 1.50 -HCB H352 C35 H353 109.470 1.50 -HCB N22 C6 C5 123.098 1.50 -HCB N22 C6 C7 112.181 1.50 -HCB C5 C6 C7 124.721 3.00 -HCB C6 C7 C36 110.864 1.70 -HCB C6 C7 C37 111.549 3.00 -HCB C6 C7 C8 103.889 3.00 -HCB C36 C7 C37 110.778 1.50 -HCB C36 C7 C8 111.605 1.50 -HCB C37 C7 C8 106.147 3.00 -HCB C7 C36 H361 109.463 1.50 -HCB C7 C36 H362 109.463 1.50 -HCB C7 C36 H363 109.463 1.50 -HCB H361 C36 H362 109.332 1.58 -HCB H361 C36 H363 109.332 1.58 -HCB H362 C36 H363 109.332 1.58 -HCB C7 C37 C38 115.438 2.39 -HCB C7 C37 H371 108.418 1.50 -HCB C7 C37 H372 108.418 1.50 -HCB C38 C37 H371 108.462 1.50 -HCB C38 C37 H372 108.462 1.50 -HCB H371 C37 H372 107.490 1.50 -HCB C37 C38 O39 121.175 2.80 -HCB C37 C38 N40 116.762 3.00 -HCB O39 C38 N40 122.063 1.50 -HCB C38 N40 H401 119.975 1.50 -HCB C38 N40 H402 119.975 1.50 -HCB H401 N40 H402 120.050 3.00 -HCB C7 C8 C41 114.479 1.67 -HCB C7 C8 C9 103.889 3.00 -HCB C7 C8 H8 110.439 1.50 -HCB C41 C8 C9 111.549 3.00 -HCB C41 C8 H8 109.515 1.50 -HCB C9 C8 H8 111.033 3.00 -HCB C8 C41 C42 114.209 3.00 -HCB C8 C41 H411 108.813 1.50 -HCB C8 C41 H412 108.813 1.50 -HCB C42 C41 H411 108.703 1.50 -HCB C42 C41 H412 108.703 1.50 -HCB H411 C41 H412 107.711 1.50 -HCB C41 C42 C43 113.468 3.00 -HCB C41 C42 H421 108.869 1.50 -HCB C41 C42 H422 108.869 1.50 -HCB C43 C42 H421 108.867 1.50 -HCB C43 C42 H422 108.867 1.50 -HCB H421 C42 H422 107.930 1.50 -HCB C42 C43 O44 120.409 1.50 -HCB C42 C43 N45 117.063 2.62 -HCB O44 C43 N45 122.527 1.50 -HCB C43 N45 H451 119.917 2.87 -HCB C43 N45 H452 119.917 2.87 -HCB H451 N45 H452 120.165 3.00 -HCB N22 C9 C8 113.183 1.78 -HCB N22 C9 C10 123.425 3.00 -HCB C8 C9 C10 123.392 3.00 -HCB C9 C10 C11 124.283 3.00 -HCB C9 C10 H10 117.859 2.75 -HCB C11 C10 H10 117.859 2.75 -HCB N23 C11 C10 123.534 3.00 -HCB N23 C11 C12 113.814 1.50 -HCB C10 C11 C12 122.652 2.57 -HCB C11 C12 C46 110.864 1.70 -HCB C11 C12 C47 110.864 1.70 -HCB C11 C12 C13 103.889 3.00 -HCB C46 C12 C47 109.315 1.50 -HCB C46 C12 C13 112.404 3.00 -HCB C47 C12 C13 112.404 3.00 -HCB C12 C46 H461 109.464 1.50 -HCB C12 C46 H462 109.464 1.50 -HCB C12 C46 H463 109.464 1.50 -HCB H461 C46 H462 109.332 1.58 -HCB H461 C46 H463 109.332 1.58 -HCB H462 C46 H463 109.332 1.58 -HCB C12 C47 H471 109.464 1.50 -HCB C12 C47 H472 109.464 1.50 -HCB C12 C47 H473 109.464 1.50 -HCB H471 C47 H472 109.332 1.58 -HCB H471 C47 H473 109.332 1.58 -HCB H472 C47 H473 109.332 1.58 -HCB C12 C13 C48 115.886 3.00 -HCB C12 C13 C14 103.889 3.00 -HCB C12 C13 H13 110.273 1.50 -HCB C48 C13 C14 111.549 3.00 -HCB C48 C13 H13 109.515 1.50 -HCB C14 C13 H13 111.033 3.00 -HCB C13 C48 C49 114.209 3.00 -HCB C13 C48 H481 108.813 1.50 -HCB C13 C48 H482 108.813 1.50 -HCB C49 C48 H481 108.703 1.50 -HCB C49 C48 H482 108.703 1.50 -HCB H481 C48 H482 107.711 1.50 -HCB C48 C49 C50 113.468 3.00 -HCB C48 C49 H491 108.869 1.50 -HCB C48 C49 H492 108.869 1.50 -HCB C50 C49 H491 108.867 1.50 -HCB C50 C49 H492 108.867 1.50 -HCB H491 C49 H492 107.930 1.50 -HCB C49 C50 O51 120.409 1.50 -HCB C49 C50 N52 117.063 2.62 -HCB O51 C50 N52 122.527 1.50 -HCB C50 N52 H521 119.917 2.87 -HCB C50 N52 H522 119.917 2.87 -HCB H521 N52 H522 120.165 3.00 -HCB N23 C14 C13 111.833 1.78 -HCB N23 C14 C15 123.272 1.50 -HCB C13 C14 C15 124.895 3.00 -HCB C14 C15 C53 118.925 1.50 -HCB C14 C15 C16 122.150 3.00 -HCB C53 C15 C16 118.925 1.50 -HCB C15 C53 H531 109.470 1.50 -HCB C15 C53 H532 109.470 1.50 -HCB C15 C53 H533 109.470 1.50 -HCB H531 C53 H532 109.470 1.50 -HCB H531 C53 H533 109.470 1.50 -HCB H532 C53 H533 109.470 1.50 -HCB N24 C16 C15 123.194 3.00 -HCB N24 C16 C17 112.289 2.95 -HCB C15 C16 C17 124.518 3.00 -HCB C16 C17 C54 110.864 1.70 -HCB C16 C17 C55 111.549 3.00 -HCB C16 C17 C18 103.889 3.00 -HCB C54 C17 C55 109.774 1.50 -HCB C54 C17 C18 111.996 1.50 -HCB C55 C17 C18 110.822 1.50 -HCB C17 C54 H541 109.463 1.50 -HCB C17 C54 H542 109.463 1.50 -HCB C17 C54 H543 109.463 1.50 -HCB H541 C54 H542 109.332 1.58 -HCB H541 C54 H543 109.332 1.58 -HCB H542 C54 H543 109.332 1.58 -HCB C17 C55 C56 115.629 1.50 -HCB C17 C55 H551 108.531 1.50 -HCB C17 C55 H552 108.531 1.50 -HCB C56 C55 H551 108.376 1.50 -HCB C56 C55 H552 108.376 1.50 -HCB H551 C55 H552 107.571 1.50 -HCB C55 C56 C57 113.194 3.00 -HCB C55 C56 H561 109.494 1.50 -HCB C55 C56 H562 109.494 1.50 -HCB C57 C56 H561 109.407 1.50 -HCB C57 C56 H562 109.407 1.50 -HCB H561 C56 H562 107.930 1.50 -HCB C56 C57 O58 121.526 2.07 -HCB C56 C57 N59 116.443 2.17 -HCB O58 C57 N59 122.032 1.50 -HCB C57 N59 C1P 123.276 3.00 -HCB C57 N59 H59 118.025 3.00 -HCB C1P N59 H59 118.699 1.50 -HCB C17 C18 C60 115.816 1.50 -HCB C17 C18 C19 104.595 3.00 -HCB C17 C18 H18 107.985 1.50 -HCB C60 C18 C19 114.226 3.00 -HCB C60 C18 H18 108.011 1.50 -HCB C19 C18 H18 107.700 2.40 -HCB C18 C60 C61 112.782 3.00 -HCB C18 C60 H601 108.983 1.50 -HCB C18 C60 H602 108.983 1.50 -HCB C61 C60 H601 108.950 1.50 -HCB C61 C60 H602 108.950 1.50 -HCB H601 C60 H602 107.658 1.50 -HCB C60 C61 O63 120.779 1.50 -HCB C60 C61 N62 116.858 1.50 -HCB O63 C61 N62 122.364 1.50 -HCB C61 N62 H621 119.975 1.50 -HCB C61 N62 H622 119.975 1.50 -HCB H621 N62 H622 120.050 3.00 -HCB N24 C19 C1 108.813 3.00 -HCB N24 C19 C18 104.755 3.00 -HCB N24 C19 H19 110.121 1.50 -HCB C1 C19 C18 114.334 3.00 -HCB C1 C19 H19 108.123 1.50 -HCB C18 C19 H19 110.152 2.22 -HCB N59 C1P C2P 112.555 3.00 -HCB N59 C1P H1P1 108.796 1.50 -HCB N59 C1P H1P2 108.796 1.50 -HCB C2P C1P H1P1 108.903 1.50 -HCB C2P C1P H1P2 108.903 1.50 -HCB H1P1 C1P H1P2 108.043 1.50 -HCB C1P C2P C3P 112.612 3.00 -HCB C1P C2P O3 108.543 3.00 -HCB C1P C2P H2P 108.403 3.00 -HCB C3P C2P O3 109.010 1.50 -HCB C3P C2P H2P 109.577 1.50 -HCB O3 C2P H2P 109.940 1.50 -HCB C2P C3P H3P1 109.477 1.50 -HCB C2P C3P H3P2 109.477 1.50 -HCB C2P C3P H3P3 109.477 1.50 -HCB H3P1 C3P H3P2 109.425 1.50 -HCB H3P1 C3P H3P3 109.425 1.50 -HCB H3P2 C3P H3P3 109.425 1.50 -HCB C2P O3 P 120.743 1.50 -HCB O3 P O4 108.942 3.00 -HCB O3 P O5 108.942 3.00 -HCB O3 P O2 99.698 1.50 -HCB O4 P O5 118.304 1.50 -HCB O4 P O2 109.493 3.00 -HCB O5 P O2 109.493 3.00 -HCB P O2 C3R 121.082 1.50 -HCB O2 C3R C2R 111.755 2.80 -HCB O2 C3R C4R 109.279 2.42 -HCB O2 C3R H3R 110.576 1.50 -HCB C2R C3R C4R 102.511 1.50 -HCB C2R C3R H3R 110.368 2.92 -HCB C4R C3R H3R 110.726 2.46 -HCB C3R C2R O7R 112.059 3.00 -HCB C3R C2R C1R 101.348 1.50 -HCB C3R C2R H2R 110.368 2.92 -HCB O7R C2R C1R 110.814 3.00 -HCB O7R C2R H2R 110.904 1.50 -HCB C1R C2R H2R 110.342 1.91 -HCB C2R O7R H7R 109.217 3.00 -HCB C2R C1R O6R 106.114 1.65 -HCB C2R C1R N1B 113.836 2.21 -HCB C2R C1R H1R 109.222 1.50 -HCB O6R C1R N1B 108.593 1.50 -HCB O6R C1R H1R 109.833 2.53 -HCB N1B C1R H1R 109.130 1.50 -HCB C1R O6R C4R 109.502 2.85 -HCB C3R C4R O6R 105.543 1.50 -HCB C3R C4R C5R 114.817 2.32 -HCB C3R C4R H4R 109.150 1.50 -HCB O6R C4R C5R 109.116 1.52 -HCB O6R C4R H4R 109.120 1.50 -HCB C5R C4R H4R 108.980 1.50 -HCB C4R C5R O8R 111.425 3.00 -HCB C4R C5R H5R1 109.295 2.17 -HCB C4R C5R H5R2 109.295 2.17 -HCB O8R C5R H5R1 109.289 1.50 -HCB O8R C5R H5R2 109.289 1.50 -HCB H5R1 C5R H5R2 108.243 3.00 -HCB C5R O8R H8R 109.004 3.00 -HCB C1R N1B C8B 126.742 3.00 -HCB C1R N1B C2B 126.845 3.00 -HCB C8B N1B C2B 106.414 1.50 -HCB N1B C8B C9B 106.420 1.50 -HCB N1B C8B C7B 132.120 1.74 -HCB C9B C8B C7B 121.460 1.50 -HCB N1B C2B N3B 112.636 1.50 -HCB N1B C2B H2B 122.941 3.00 -HCB N3B C2B H2B 124.423 1.50 -HCB C2B N3B C9B 105.259 1.50 -HCB C8B C9B N3B 109.271 3.00 -HCB C8B C9B C4B 120.149 1.50 -HCB N3B C9B C4B 130.580 3.00 -HCB C9B C4B C5B 117.822 1.50 -HCB C9B C4B H4B 120.886 1.50 -HCB C5B C4B H4B 121.293 1.50 -HCB C4B C5B O5M 120.224 3.00 -HCB C4B C5B C6B 121.476 1.50 -HCB O5M C5B C6B 118.300 3.00 -HCB C5B O5M H5M 109.369 1.50 -HCB C5B C6B C7B 121.153 1.50 -HCB C5B C6B H6B 119.311 1.50 -HCB C7B C6B H6B 119.536 1.50 -HCB C8B C7B C6B 117.941 1.50 -HCB C8B C7B H7B 121.330 1.50 -HCB C6B C7B H7B 120.729 1.50 -HCB N21 CO N23 180.0 9.02 -HCB N21 CO N24 90.065 6.121 -HCB N21 CO N22 90.065 6.121 -HCB N23 CO N24 90.065 6.121 -HCB N23 CO N22 90.065 6.121 -HCB N24 CO N22 180.0 9.02 +HCB CO N21 C1 125.9360 5.0 +HCB CO N21 C4 125.9360 5.0 +HCB CO N22 C6 125.6290 5.0 +HCB CO N22 C9 125.6290 5.0 +HCB CO N23 C11 125.6290 5.0 +HCB CO N23 C14 125.6290 5.0 +HCB CO N24 C16 125.9360 5.0 +HCB CO N24 C19 125.9360 5.0 +HCB C1 N21 C4 108.128 3.00 +HCB C6 N22 C9 108.742 1.50 +HCB C11 N23 C14 108.742 1.50 +HCB C16 N24 C19 108.128 3.00 +HCB N21 C1 C20 110.055 3.00 +HCB N21 C1 C2 104.755 3.00 +HCB N21 C1 C19 108.813 3.00 +HCB C20 C1 C2 113.530 3.00 +HCB C20 C1 C19 111.229 3.00 +HCB C2 C1 C19 114.334 3.00 +HCB C1 C20 H201 109.484 1.50 +HCB C1 C20 H202 109.484 1.50 +HCB C1 C20 H203 109.484 1.50 +HCB H201 C20 H202 109.496 2.13 +HCB H201 C20 H203 109.496 2.13 +HCB H202 C20 H203 109.496 2.13 +HCB C1 C2 C25 113.530 3.00 +HCB C1 C2 C26 113.530 3.00 +HCB C1 C2 C3 104.595 3.00 +HCB C25 C2 C26 110.191 1.50 +HCB C25 C2 C3 114.132 1.50 +HCB C26 C2 C3 107.144 1.50 +HCB C2 C25 H251 109.469 1.50 +HCB C2 C25 H252 109.469 1.50 +HCB C2 C25 H253 109.469 1.50 +HCB H251 C25 H252 109.332 1.58 +HCB H251 C25 H253 109.332 1.58 +HCB H252 C25 H253 109.332 1.58 +HCB C2 C26 C27 115.051 1.50 +HCB C2 C26 H261 108.507 1.50 +HCB C2 C26 H262 108.507 1.50 +HCB C27 C26 H261 108.462 1.50 +HCB C27 C26 H262 108.462 1.50 +HCB H261 C26 H262 107.490 1.50 +HCB C26 C27 O28 121.175 2.80 +HCB C26 C27 N29 116.762 3.00 +HCB O28 C27 N29 122.063 1.50 +HCB C27 N29 H291 119.975 1.50 +HCB C27 N29 H292 119.975 1.50 +HCB H291 N29 H292 120.050 3.00 +HCB C2 C3 C30 118.950 1.50 +HCB C2 C3 C4 103.889 3.00 +HCB C2 C3 H3 108.277 1.50 +HCB C30 C3 C4 111.549 3.00 +HCB C30 C3 H3 109.515 1.50 +HCB C4 C3 H3 111.033 3.00 +HCB C3 C30 C31 114.209 3.00 +HCB C3 C30 H301 108.813 1.50 +HCB C3 C30 H302 108.813 1.50 +HCB C31 C30 H301 108.703 1.50 +HCB C31 C30 H302 108.703 1.50 +HCB H301 C30 H302 107.711 1.50 +HCB C30 C31 C32 113.468 3.00 +HCB C30 C31 H311 108.869 1.50 +HCB C30 C31 H312 108.869 1.50 +HCB C32 C31 H311 108.867 1.50 +HCB C32 C31 H312 108.867 1.50 +HCB H311 C31 H312 107.930 1.50 +HCB C31 C32 O34 120.409 1.50 +HCB C31 C32 N33 117.063 2.62 +HCB O34 C32 N33 122.527 1.50 +HCB C32 N33 H331 119.917 2.87 +HCB C32 N33 H332 119.917 2.87 +HCB H331 N33 H332 120.165 3.00 +HCB N21 C4 C3 112.289 2.95 +HCB N21 C4 C5 123.194 3.00 +HCB C3 C4 C5 124.518 3.00 +HCB C4 C5 C35 118.925 1.50 +HCB C4 C5 C6 122.150 3.00 +HCB C35 C5 C6 118.925 1.50 +HCB C5 C35 H351 109.470 1.50 +HCB C5 C35 H352 109.470 1.50 +HCB C5 C35 H353 109.470 1.50 +HCB H351 C35 H352 109.470 1.50 +HCB H351 C35 H353 109.470 1.50 +HCB H352 C35 H353 109.470 1.50 +HCB N22 C6 C5 123.098 1.50 +HCB N22 C6 C7 112.181 1.50 +HCB C5 C6 C7 124.721 3.00 +HCB C6 C7 C36 110.864 1.70 +HCB C6 C7 C37 111.549 3.00 +HCB C6 C7 C8 103.889 3.00 +HCB C36 C7 C37 110.778 1.50 +HCB C36 C7 C8 111.605 1.50 +HCB C37 C7 C8 106.147 3.00 +HCB C7 C36 H361 109.463 1.50 +HCB C7 C36 H362 109.463 1.50 +HCB C7 C36 H363 109.463 1.50 +HCB H361 C36 H362 109.332 1.58 +HCB H361 C36 H363 109.332 1.58 +HCB H362 C36 H363 109.332 1.58 +HCB C7 C37 C38 115.438 2.39 +HCB C7 C37 H371 108.418 1.50 +HCB C7 C37 H372 108.418 1.50 +HCB C38 C37 H371 108.462 1.50 +HCB C38 C37 H372 108.462 1.50 +HCB H371 C37 H372 107.490 1.50 +HCB C37 C38 O39 121.175 2.80 +HCB C37 C38 N40 116.762 3.00 +HCB O39 C38 N40 122.063 1.50 +HCB C38 N40 H401 119.975 1.50 +HCB C38 N40 H402 119.975 1.50 +HCB H401 N40 H402 120.050 3.00 +HCB C7 C8 C41 114.479 1.67 +HCB C7 C8 C9 103.889 3.00 +HCB C7 C8 H8 110.439 1.50 +HCB C41 C8 C9 111.549 3.00 +HCB C41 C8 H8 109.515 1.50 +HCB C9 C8 H8 111.033 3.00 +HCB C8 C41 C42 114.209 3.00 +HCB C8 C41 H411 108.813 1.50 +HCB C8 C41 H412 108.813 1.50 +HCB C42 C41 H411 108.703 1.50 +HCB C42 C41 H412 108.703 1.50 +HCB H411 C41 H412 107.711 1.50 +HCB C41 C42 C43 113.468 3.00 +HCB C41 C42 H421 108.869 1.50 +HCB C41 C42 H422 108.869 1.50 +HCB C43 C42 H421 108.867 1.50 +HCB C43 C42 H422 108.867 1.50 +HCB H421 C42 H422 107.930 1.50 +HCB C42 C43 O44 120.409 1.50 +HCB C42 C43 N45 117.063 2.62 +HCB O44 C43 N45 122.527 1.50 +HCB C43 N45 H451 119.917 2.87 +HCB C43 N45 H452 119.917 2.87 +HCB H451 N45 H452 120.165 3.00 +HCB N22 C9 C8 113.183 1.78 +HCB N22 C9 C10 123.425 3.00 +HCB C8 C9 C10 123.392 3.00 +HCB C9 C10 C11 124.283 3.00 +HCB C9 C10 H10 117.859 2.75 +HCB C11 C10 H10 117.859 2.75 +HCB N23 C11 C10 123.534 3.00 +HCB N23 C11 C12 113.814 1.50 +HCB C10 C11 C12 122.652 2.57 +HCB C11 C12 C46 110.864 1.70 +HCB C11 C12 C47 110.864 1.70 +HCB C11 C12 C13 103.889 3.00 +HCB C46 C12 C47 109.315 1.50 +HCB C46 C12 C13 112.404 3.00 +HCB C47 C12 C13 112.404 3.00 +HCB C12 C46 H461 109.464 1.50 +HCB C12 C46 H462 109.464 1.50 +HCB C12 C46 H463 109.464 1.50 +HCB H461 C46 H462 109.332 1.58 +HCB H461 C46 H463 109.332 1.58 +HCB H462 C46 H463 109.332 1.58 +HCB C12 C47 H471 109.464 1.50 +HCB C12 C47 H472 109.464 1.50 +HCB C12 C47 H473 109.464 1.50 +HCB H471 C47 H472 109.332 1.58 +HCB H471 C47 H473 109.332 1.58 +HCB H472 C47 H473 109.332 1.58 +HCB C12 C13 C48 115.886 3.00 +HCB C12 C13 C14 103.889 3.00 +HCB C12 C13 H13 110.273 1.50 +HCB C48 C13 C14 111.549 3.00 +HCB C48 C13 H13 109.515 1.50 +HCB C14 C13 H13 111.033 3.00 +HCB C13 C48 C49 114.209 3.00 +HCB C13 C48 H481 108.813 1.50 +HCB C13 C48 H482 108.813 1.50 +HCB C49 C48 H481 108.703 1.50 +HCB C49 C48 H482 108.703 1.50 +HCB H481 C48 H482 107.711 1.50 +HCB C48 C49 C50 113.468 3.00 +HCB C48 C49 H491 108.869 1.50 +HCB C48 C49 H492 108.869 1.50 +HCB C50 C49 H491 108.867 1.50 +HCB C50 C49 H492 108.867 1.50 +HCB H491 C49 H492 107.930 1.50 +HCB C49 C50 O51 120.409 1.50 +HCB C49 C50 N52 117.063 2.62 +HCB O51 C50 N52 122.527 1.50 +HCB C50 N52 H521 119.917 2.87 +HCB C50 N52 H522 119.917 2.87 +HCB H521 N52 H522 120.165 3.00 +HCB N23 C14 C13 111.833 1.78 +HCB N23 C14 C15 123.272 1.50 +HCB C13 C14 C15 124.895 3.00 +HCB C14 C15 C53 118.925 1.50 +HCB C14 C15 C16 122.150 3.00 +HCB C53 C15 C16 118.925 1.50 +HCB C15 C53 H531 109.470 1.50 +HCB C15 C53 H532 109.470 1.50 +HCB C15 C53 H533 109.470 1.50 +HCB H531 C53 H532 109.470 1.50 +HCB H531 C53 H533 109.470 1.50 +HCB H532 C53 H533 109.470 1.50 +HCB N24 C16 C15 123.194 3.00 +HCB N24 C16 C17 112.289 2.95 +HCB C15 C16 C17 124.518 3.00 +HCB C16 C17 C54 110.864 1.70 +HCB C16 C17 C55 111.549 3.00 +HCB C16 C17 C18 103.889 3.00 +HCB C54 C17 C55 109.774 1.50 +HCB C54 C17 C18 111.996 1.50 +HCB C55 C17 C18 110.822 1.50 +HCB C17 C54 H541 109.463 1.50 +HCB C17 C54 H542 109.463 1.50 +HCB C17 C54 H543 109.463 1.50 +HCB H541 C54 H542 109.332 1.58 +HCB H541 C54 H543 109.332 1.58 +HCB H542 C54 H543 109.332 1.58 +HCB C17 C55 C56 115.629 1.50 +HCB C17 C55 H551 108.531 1.50 +HCB C17 C55 H552 108.531 1.50 +HCB C56 C55 H551 108.376 1.50 +HCB C56 C55 H552 108.376 1.50 +HCB H551 C55 H552 107.571 1.50 +HCB C55 C56 C57 113.194 3.00 +HCB C55 C56 H561 109.494 1.50 +HCB C55 C56 H562 109.494 1.50 +HCB C57 C56 H561 109.407 1.50 +HCB C57 C56 H562 109.407 1.50 +HCB H561 C56 H562 107.930 1.50 +HCB C56 C57 O58 121.526 2.07 +HCB C56 C57 N59 116.443 2.17 +HCB O58 C57 N59 122.032 1.50 +HCB C57 N59 C1P 123.276 3.00 +HCB C57 N59 H59 118.025 3.00 +HCB C1P N59 H59 118.699 1.50 +HCB C17 C18 C60 115.816 1.50 +HCB C17 C18 C19 104.595 3.00 +HCB C17 C18 H18 107.985 1.50 +HCB C60 C18 C19 114.226 3.00 +HCB C60 C18 H18 108.011 1.50 +HCB C19 C18 H18 107.700 2.40 +HCB C18 C60 C61 112.782 3.00 +HCB C18 C60 H601 108.983 1.50 +HCB C18 C60 H602 108.983 1.50 +HCB C61 C60 H601 108.950 1.50 +HCB C61 C60 H602 108.950 1.50 +HCB H601 C60 H602 107.658 1.50 +HCB C60 C61 O63 120.779 1.50 +HCB C60 C61 N62 116.858 1.50 +HCB O63 C61 N62 122.364 1.50 +HCB C61 N62 H621 119.975 1.50 +HCB C61 N62 H622 119.975 1.50 +HCB H621 N62 H622 120.050 3.00 +HCB N24 C19 C1 108.813 3.00 +HCB N24 C19 C18 104.755 3.00 +HCB N24 C19 H19 110.121 1.50 +HCB C1 C19 C18 114.334 3.00 +HCB C1 C19 H19 108.123 1.50 +HCB C18 C19 H19 110.152 2.22 +HCB N59 C1P C2P 112.555 3.00 +HCB N59 C1P H1P1 108.796 1.50 +HCB N59 C1P H1P2 108.796 1.50 +HCB C2P C1P H1P1 108.903 1.50 +HCB C2P C1P H1P2 108.903 1.50 +HCB H1P1 C1P H1P2 108.043 1.50 +HCB C1P C2P C3P 112.612 3.00 +HCB C1P C2P O3 108.543 3.00 +HCB C1P C2P H2P 108.403 3.00 +HCB C3P C2P O3 109.010 1.50 +HCB C3P C2P H2P 109.577 1.50 +HCB O3 C2P H2P 109.940 1.50 +HCB C2P C3P H3P1 109.477 1.50 +HCB C2P C3P H3P2 109.477 1.50 +HCB C2P C3P H3P3 109.477 1.50 +HCB H3P1 C3P H3P2 109.425 1.50 +HCB H3P1 C3P H3P3 109.425 1.50 +HCB H3P2 C3P H3P3 109.425 1.50 +HCB C2P O3 P 120.743 1.50 +HCB O3 P O4 108.942 3.00 +HCB O3 P O5 108.942 3.00 +HCB O3 P O2 99.698 1.50 +HCB O4 P O5 118.304 1.50 +HCB O4 P O2 109.493 3.00 +HCB O5 P O2 109.493 3.00 +HCB P O2 C3R 121.082 1.50 +HCB O2 C3R C2R 111.755 2.80 +HCB O2 C3R C4R 109.279 2.42 +HCB O2 C3R H3R 110.576 1.50 +HCB C2R C3R C4R 102.511 1.50 +HCB C2R C3R H3R 110.368 2.92 +HCB C4R C3R H3R 110.726 2.46 +HCB C3R C2R O7R 112.059 3.00 +HCB C3R C2R C1R 101.348 1.50 +HCB C3R C2R H2R 110.368 2.92 +HCB O7R C2R C1R 110.814 3.00 +HCB O7R C2R H2R 110.904 1.50 +HCB C1R C2R H2R 110.342 1.91 +HCB C2R O7R H7R 109.217 3.00 +HCB C2R C1R O6R 106.114 1.65 +HCB C2R C1R N1B 113.836 2.21 +HCB C2R C1R H1R 109.222 1.50 +HCB O6R C1R N1B 108.593 1.50 +HCB O6R C1R H1R 109.833 2.53 +HCB N1B C1R H1R 109.130 1.50 +HCB C1R O6R C4R 109.502 2.85 +HCB C3R C4R O6R 105.543 1.50 +HCB C3R C4R C5R 114.817 2.32 +HCB C3R C4R H4R 109.150 1.50 +HCB O6R C4R C5R 109.116 1.52 +HCB O6R C4R H4R 109.120 1.50 +HCB C5R C4R H4R 108.980 1.50 +HCB C4R C5R O8R 111.425 3.00 +HCB C4R C5R H5R1 109.295 2.17 +HCB C4R C5R H5R2 109.295 2.17 +HCB O8R C5R H5R1 109.289 1.50 +HCB O8R C5R H5R2 109.289 1.50 +HCB H5R1 C5R H5R2 108.243 3.00 +HCB C5R O8R H8R 109.004 3.00 +HCB C1R N1B C8B 126.742 3.00 +HCB C1R N1B C2B 126.845 3.00 +HCB C8B N1B C2B 106.414 1.50 +HCB N1B C8B C9B 106.420 1.50 +HCB N1B C8B C7B 132.120 1.74 +HCB C9B C8B C7B 121.460 1.50 +HCB N1B C2B N3B 112.636 1.50 +HCB N1B C2B H2B 122.941 3.00 +HCB N3B C2B H2B 124.423 1.50 +HCB C2B N3B C9B 105.259 1.50 +HCB C8B C9B N3B 109.271 3.00 +HCB C8B C9B C4B 120.149 1.50 +HCB N3B C9B C4B 130.580 3.00 +HCB C9B C4B C5B 117.822 1.50 +HCB C9B C4B H4B 120.886 1.50 +HCB C5B C4B H4B 121.293 1.50 +HCB C4B C5B O5M 120.224 3.00 +HCB C4B C5B C6B 121.476 1.50 +HCB O5M C5B C6B 118.300 3.00 +HCB C5B O5M H5M 109.369 1.50 +HCB C5B C6B C7B 121.153 1.50 +HCB C5B C6B H6B 119.311 1.50 +HCB C7B C6B H6B 119.536 1.50 +HCB C8B C7B C6B 117.941 1.50 +HCB C8B C7B H7B 121.330 1.50 +HCB C6B C7B H7B 120.729 1.50 +HCB N21 CO N23 165.51 10.31 +HCB N21 CO N24 89.12 6.27 +HCB N21 CO N22 89.12 6.27 +HCB N23 CO N24 89.12 6.27 +HCB N23 CO N22 89.12 6.27 +HCB N24 CO N22 165.51 10.31 loop_ _chem_comp_tor.comp_id @@ -1117,114 +1124,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCB sp2_sp2_35 C3 C4 N21 C1 0.000 5.0 1 -HCB sp2_sp3_20 C4 N21 C1 C20 120.000 20.0 6 -HCB sp3_sp3_115 C2 C3 C30 C31 180.000 10.0 3 -HCB sp2_sp3_26 C5 C4 C3 C30 -60.000 20.0 6 -HCB sp3_sp3_124 C3 C30 C31 C32 180.000 10.0 3 -HCB sp2_sp3_50 O34 C32 C31 C30 120.000 20.0 6 -HCB sp2_sp2_45 C31 C32 N33 H331 180.000 5.0 2 -HCB sp2_sp2_48 O34 C32 N33 H332 180.000 5.0 2 -HCB sp2_sp2_49 C3 C4 C5 C6 180.000 5.0 2 -HCB sp2_sp2_52 N21 C4 C5 C35 180.000 5.0 2 -HCB sp2_sp3_55 C4 C5 C35 H351 0.000 20.0 6 -HCB sp2_sp2_53 C35 C5 C6 C7 180.000 5.0 2 -HCB sp2_sp2_56 C4 C5 C6 N22 180.000 5.0 2 -HCB sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 -HCB sp2_sp2_37 C8 C9 N22 C6 0.000 5.0 1 -HCB sp2_sp3_32 C5 C6 C7 C36 -60.000 20.0 6 -HCB sp3_sp3_134 H361 C36 C7 C37 -60.000 10.0 3 -HCB sp3_sp3_143 C38 C37 C7 C36 -60.000 10.0 3 -HCB sp3_sp3_74 C36 C7 C8 C41 60.000 10.0 3 -HCB sp2_sp3_62 O39 C38 C37 C7 120.000 20.0 6 -HCB sp2_sp2_57 C37 C38 N40 H401 180.000 5.0 2 -HCB sp2_sp2_60 O39 C38 N40 H402 180.000 5.0 2 -HCB sp3_sp3_151 C42 C41 C8 C7 180.000 10.0 3 -HCB sp2_sp3_38 C10 C9 C8 C41 -60.000 20.0 6 -HCB sp3_sp3_160 C8 C41 C42 C43 180.000 10.0 3 -HCB sp2_sp2_1 C12 C11 N23 C14 0.000 5.0 1 -HCB sp2_sp2_39 C13 C14 N23 C11 0.000 5.0 1 -HCB sp2_sp3_68 O44 C43 C42 C41 120.000 20.0 6 -HCB sp2_sp2_61 C42 C43 N45 H451 180.000 5.0 2 -HCB sp2_sp2_64 O44 C43 N45 H452 180.000 5.0 2 -HCB sp2_sp2_65 C11 C10 C9 C8 180.000 5.0 2 -HCB sp2_sp2_68 H10 C10 C9 N22 180.000 5.0 2 -HCB sp2_sp2_69 C9 C10 C11 C12 180.000 5.0 2 -HCB sp2_sp2_72 H10 C10 C11 N23 180.000 5.0 2 -HCB sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -HCB sp3_sp3_175 C47 C12 C46 H461 -60.000 10.0 3 -HCB sp3_sp3_184 C46 C12 C47 H471 -60.000 10.0 3 -HCB sp3_sp3_5 C46 C12 C13 C48 60.000 10.0 3 -HCB sp2_sp2_3 C17 C16 N24 C19 0.000 5.0 1 -HCB sp2_sp3_41 C16 N24 C19 C1 120.000 20.0 6 -HCB sp3_sp3_187 C12 C13 C48 C49 180.000 10.0 3 -HCB sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -HCB sp3_sp3_196 C13 C48 C49 C50 180.000 10.0 3 -HCB sp2_sp3_74 O51 C50 C49 C48 120.000 20.0 6 -HCB sp2_sp2_73 C49 C50 N52 H521 180.000 5.0 2 -HCB sp2_sp2_76 O51 C50 N52 H522 180.000 5.0 2 -HCB sp2_sp2_77 C13 C14 C15 C16 180.000 5.0 2 -HCB sp2_sp2_80 N23 C14 C15 C53 180.000 5.0 2 -HCB sp2_sp3_79 C14 C15 C53 H531 0.000 20.0 6 -HCB sp2_sp2_81 C53 C15 C16 C17 180.000 5.0 2 -HCB sp2_sp2_84 C14 C15 C16 N24 180.000 5.0 2 -HCB sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -HCB sp3_sp3_79 N21 C1 C20 H201 180.000 10.0 3 -HCB sp3_sp3_32 C20 C1 C2 C25 -60.000 10.0 3 -HCB sp3_sp3_91 C20 C1 C19 N24 60.000 10.0 3 -HCB sp3_sp3_208 C55 C17 C54 H541 60.000 10.0 3 -HCB sp3_sp3_217 C54 C17 C55 C56 60.000 10.0 3 -HCB sp3_sp3_14 C54 C17 C18 C60 60.000 10.0 3 -HCB sp3_sp3_223 C17 C55 C56 C57 180.000 10.0 3 -HCB sp2_sp3_86 O58 C57 C56 C55 120.000 20.0 6 -HCB sp2_sp2_85 C56 C57 N59 C1P 180.000 5.0 2 -HCB sp2_sp2_88 O58 C57 N59 H59 180.000 5.0 2 -HCB sp2_sp3_92 C57 N59 C1P C2P 120.000 20.0 6 -HCB sp3_sp3_232 C17 C18 C60 C61 180.000 10.0 3 -HCB sp3_sp3_22 C60 C18 C19 N24 180.000 10.0 3 -HCB sp2_sp3_98 O63 C61 C60 C18 120.000 20.0 6 -HCB sp2_sp2_89 C60 C61 N62 H621 180.000 5.0 2 -HCB sp2_sp2_92 O63 C61 N62 H622 180.000 5.0 2 -HCB sp3_sp3_241 N59 C1P C2P C3P 180.000 10.0 3 -HCB sp3_sp3_250 C1P C2P C3P H3P1 180.000 10.0 3 -HCB sp3_sp3_259 C1P C2P O3 P 180.000 10.0 3 -HCB sp3_sp3_263 C2P O3 P O4 -60.000 10.0 3 -HCB sp3_sp3_266 C3R O2 P O3 -60.000 10.0 3 -HCB sp3_sp3_41 C25 C2 C3 C30 60.000 10.0 3 -HCB sp3_sp3_100 C26 C2 C25 H251 60.000 10.0 3 -HCB sp3_sp3_109 C25 C2 C26 C27 60.000 10.0 3 -HCB sp3_sp3_268 C2R C3R O2 P 180.000 10.0 3 -HCB sp3_sp3_50 O7R C2R C3R O2 60.000 10.0 3 -HCB sp3_sp3_275 O2 C3R C4R C5R 180.000 10.0 3 -HCB sp3_sp3_280 C3R C2R O7R H7R 180.000 10.0 3 -HCB sp3_sp3_56 O6R C1R C2R O7R 60.000 10.0 3 -HCB sp3_sp3_64 C2R C1R O6R C4R 60.000 10.0 3 -HCB sp2_sp3_103 C8B N1B C1R C2R 150.000 20.0 6 -HCB sp3_sp3_68 C5R C4R O6R C1R 180.000 10.0 3 -HCB sp3_sp3_283 C3R C4R C5R O8R 180.000 10.0 3 -HCB sp3_sp3_292 C4R C5R O8R H8R 180.000 10.0 3 -HCB const_sp2_sp2_5 C9B C8B N1B C2B 0.000 0.0 1 -HCB const_sp2_sp2_8 C7B C8B N1B C1R 0.000 0.0 1 -HCB const_93 N3B C2B N1B C8B 0.000 0.0 1 -HCB const_96 H2B C2B N1B C1R 0.000 0.0 1 -HCB const_sp2_sp2_9 N1B C8B C9B N3B 0.000 0.0 1 -HCB const_12 C7B C8B C9B C4B 0.000 0.0 1 -HCB const_97 C6B C7B C8B C9B 0.000 0.0 1 -HCB const_100 H7B C7B C8B N1B 0.000 0.0 1 -HCB const_15 N1B C2B N3B C9B 0.000 0.0 1 -HCB const_13 C8B C9B N3B C2B 0.000 0.0 1 -HCB const_17 C5B C4B C9B C8B 0.000 0.0 1 -HCB const_20 H4B C4B C9B N3B 0.000 0.0 1 -HCB const_21 C9B C4B C5B C6B 0.000 0.0 1 -HCB const_24 H4B C4B C5B O5M 0.000 0.0 1 -HCB sp2_sp2_101 C4B C5B O5M H5M 180.000 5.0 2 -HCB const_25 C4B C5B C6B C7B 0.000 0.0 1 -HCB const_28 O5M C5B C6B H6B 0.000 0.0 1 -HCB const_29 C5B C6B C7B C8B 0.000 0.0 1 -HCB const_32 H6B C6B C7B H7B 0.000 0.0 1 -HCB sp2_sp3_44 O28 C27 C26 C2 120.000 20.0 6 -HCB sp2_sp2_41 C26 C27 N29 H291 180.000 5.0 2 -HCB sp2_sp2_44 O28 C27 N29 H292 180.000 5.0 2 +HCB sp2_sp2_1 C5 C4 N21 C1 180.000 5.0 1 +HCB sp2_sp3_1 C4 N21 C1 C20 120.000 20.0 6 +HCB sp3_sp3_1 C2 C3 C30 C31 180.000 10.0 3 +HCB sp2_sp3_2 C5 C4 C3 C30 -60.000 20.0 6 +HCB sp3_sp3_2 C3 C30 C31 C32 180.000 10.0 3 +HCB sp2_sp3_3 O34 C32 C31 C30 120.000 20.0 6 +HCB sp2_sp2_2 C31 C32 N33 H331 180.000 5.0 2 +HCB sp2_sp2_3 N21 C4 C5 C35 180.000 5.0 2 +HCB sp2_sp3_4 C4 C5 C35 H351 0.000 20.0 6 +HCB sp2_sp2_4 C35 C5 C6 N22 0.000 5.0 2 +HCB sp2_sp2_5 C5 C6 N22 C9 180.000 5.0 1 +HCB sp2_sp2_6 C10 C9 N22 C6 180.000 5.0 1 +HCB sp2_sp3_5 C5 C6 C7 C36 -60.000 20.0 6 +HCB sp3_sp3_3 H361 C36 C7 C37 -60.000 10.0 3 +HCB sp3_sp3_4 C38 C37 C7 C36 -60.000 10.0 3 +HCB sp3_sp3_5 C36 C7 C8 C41 60.000 10.0 3 +HCB sp2_sp3_6 O39 C38 C37 C7 120.000 20.0 6 +HCB sp2_sp2_7 C37 C38 N40 H401 180.000 5.0 2 +HCB sp3_sp3_6 C42 C41 C8 C7 180.000 10.0 3 +HCB sp2_sp3_7 C10 C9 C8 C41 -60.000 20.0 6 +HCB sp3_sp3_7 C8 C41 C42 C43 180.000 10.0 3 +HCB sp2_sp2_8 C10 C11 N23 C14 180.000 5.0 1 +HCB sp2_sp2_9 C15 C14 N23 C11 180.000 5.0 1 +HCB sp2_sp3_8 O44 C43 C42 C41 120.000 20.0 6 +HCB sp2_sp2_10 C42 C43 N45 H451 180.000 5.0 2 +HCB sp2_sp2_11 C11 C10 C9 N22 0.000 5.0 2 +HCB sp2_sp2_12 C9 C10 C11 N23 0.000 5.0 2 +HCB sp2_sp3_9 C10 C11 C12 C46 60.000 20.0 6 +HCB sp3_sp3_8 C47 C12 C46 H461 -60.000 10.0 3 +HCB sp3_sp3_9 C46 C12 C47 H471 -60.000 10.0 3 +HCB sp3_sp3_10 C46 C12 C13 C48 60.000 10.0 3 +HCB sp2_sp2_13 C15 C16 N24 C19 180.000 5.0 1 +HCB sp2_sp3_10 C16 N24 C19 C1 120.000 20.0 6 +HCB sp3_sp3_11 C12 C13 C48 C49 180.000 10.0 3 +HCB sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 +HCB sp3_sp3_12 C13 C48 C49 C50 180.000 10.0 3 +HCB sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +HCB sp2_sp2_14 C49 C50 N52 H521 180.000 5.0 2 +HCB sp2_sp2_15 N23 C14 C15 C53 180.000 5.0 2 +HCB sp2_sp3_13 C14 C15 C53 H531 0.000 20.0 6 +HCB sp2_sp2_16 C53 C15 C16 N24 0.000 5.0 2 +HCB sp2_sp3_14 C15 C16 C17 C54 -60.000 20.0 6 +HCB sp3_sp3_13 N21 C1 C20 H201 180.000 10.0 3 +HCB sp3_sp3_14 C20 C1 C2 C25 -60.000 10.0 3 +HCB sp3_sp3_15 C20 C1 C19 N24 60.000 10.0 3 +HCB sp3_sp3_16 C55 C17 C54 H541 60.000 10.0 3 +HCB sp3_sp3_17 C54 C17 C55 C56 60.000 10.0 3 +HCB sp3_sp3_18 C54 C17 C18 C60 60.000 10.0 3 +HCB sp3_sp3_19 C17 C55 C56 C57 180.000 10.0 3 +HCB sp2_sp3_15 O58 C57 C56 C55 120.000 20.0 6 +HCB sp2_sp2_17 C56 C57 N59 C1P 180.000 5.0 2 +HCB sp2_sp3_16 C57 N59 C1P C2P 120.000 20.0 6 +HCB sp3_sp3_20 C17 C18 C60 C61 180.000 10.0 3 +HCB sp3_sp3_21 C60 C18 C19 N24 180.000 10.0 3 +HCB sp2_sp3_17 O63 C61 C60 C18 120.000 20.0 6 +HCB sp2_sp2_18 C60 C61 N62 H621 180.000 5.0 2 +HCB sp3_sp3_22 N59 C1P C2P C3P 180.000 10.0 3 +HCB sp3_sp3_23 C1P C2P C3P H3P1 180.000 10.0 3 +HCB sp3_sp3_24 C1P C2P O3 P 180.000 10.0 3 +HCB sp3_sp3_25 C2P O3 P O4 -60.000 10.0 3 +HCB sp3_sp3_26 C3R O2 P O3 -60.000 10.0 3 +HCB sp3_sp3_27 C25 C2 C3 C30 60.000 10.0 3 +HCB sp3_sp3_28 C26 C2 C25 H251 60.000 10.0 3 +HCB sp3_sp3_29 C25 C2 C26 C27 60.000 10.0 3 +HCB sp3_sp3_30 C2R C3R O2 P 180.000 10.0 3 +HCB sp3_sp3_31 O7R C2R C3R O2 60.000 10.0 3 +HCB sp3_sp3_32 O2 C3R C4R C5R 180.000 10.0 3 +HCB sp3_sp3_33 C3R C2R O7R H7R 180.000 10.0 3 +HCB sp3_sp3_34 O6R C1R C2R O7R 60.000 10.0 3 +HCB sp3_sp3_35 C2R C1R O6R C4R 60.000 10.0 3 +HCB sp2_sp3_18 C8B N1B C1R C2R 150.000 20.0 6 +HCB sp3_sp3_36 C5R C4R O6R C1R 180.000 10.0 3 +HCB sp3_sp3_37 C3R C4R C5R O8R 180.000 10.0 3 +HCB sp3_sp3_38 C4R C5R O8R H8R 180.000 10.0 3 +HCB const_0 C9B C8B N1B C1R 180.000 0.0 1 +HCB const_1 N3B C2B N1B C1R 180.000 0.0 1 +HCB const_2 N1B C8B C9B N3B 0.000 0.0 1 +HCB const_3 C6B C7B C8B N1B 180.000 0.0 1 +HCB const_4 N1B C2B N3B C9B 0.000 0.0 1 +HCB const_5 C8B C9B N3B C2B 0.000 0.0 1 +HCB const_6 C5B C4B C9B C8B 0.000 0.0 1 +HCB const_7 C9B C4B C5B O5M 180.000 0.0 1 +HCB sp2_sp2_19 C4B C5B O5M H5M 180.000 5.0 2 +HCB const_8 O5M C5B C6B C7B 180.000 0.0 1 +HCB const_9 C5B C6B C7B C8B 0.000 0.0 1 +HCB sp2_sp3_19 O28 C27 C26 C2 120.000 20.0 6 +HCB sp2_sp2_20 C26 C27 N29 H291 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -1239,23 +1225,39 @@ HCB chir_2 C2 C1 C3 C26 positive HCB chir_3 C3 C4 C2 C30 positive HCB chir_4 C7 C6 C8 C37 positive HCB chir_5 C8 C9 C7 C41 positive -HCB chir_6 C13 C14 C12 C48 positive -HCB chir_7 C17 C16 C18 C55 negative -HCB chir_8 C18 C19 C17 C60 negative -HCB chir_9 C19 N24 C1 C18 negative -HCB chir_10 C2P O3 C1P C3P negative -HCB chir_11 P O2 O3 O4 both -HCB chir_12 C3R O2 C4R C2R positive -HCB chir_13 C2R O7R C1R C3R negative -HCB chir_14 C1R O6R N1B C2R positive -HCB chir_15 C4R O6R C3R C5R negative -HCB chir_16 C12 C11 C13 C46 both +HCB chir_6 C12 C11 C13 C46 both +HCB chir_7 C13 C14 C12 C48 positive +HCB chir_8 C17 C16 C18 C55 negative +HCB chir_9 C18 C19 C17 C60 negative +HCB chir_10 C19 N24 C1 C18 negative +HCB chir_11 C2P O3 C1P C3P negative +HCB chir_12 P O2 O3 O4 both +HCB chir_13 C3R O2 C4R C2R positive +HCB chir_14 C2R O7R C1R C3R negative +HCB chir_15 C1R O6R N1B C2R positive +HCB chir_16 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HCB plan-26 CO 0.060 +HCB plan-26 N21 0.060 +HCB plan-26 C1 0.060 +HCB plan-26 C4 0.060 +HCB plan-27 CO 0.060 +HCB plan-27 N22 0.060 +HCB plan-27 C6 0.060 +HCB plan-27 C9 0.060 +HCB plan-28 CO 0.060 +HCB plan-28 N23 0.060 +HCB plan-28 C11 0.060 +HCB plan-28 C14 0.060 +HCB plan-29 CO 0.060 +HCB plan-29 N24 0.060 +HCB plan-29 C16 0.060 +HCB plan-29 C19 0.060 HCB plan-1 C1R 0.020 HCB plan-1 C2B 0.020 HCB plan-1 C4B 0.020 @@ -1417,14 +1419,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HCB acedrg 289 "dictionary generator" -HCB acedrg_database 12 "data source" -HCB rdkit 2019.09.1 "Chemoinformatics tool" -HCB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HCB servalcat 0.4.62 'optimization tool' +HCB acedrg 311 'dictionary generator' +HCB 'acedrg_database' 12 'data source' +HCB rdkit 2019.09.1 'Chemoinformatics tool' +HCB servalcat 0.4.93 'optimization tool' +HCB metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HCN.cif b/h/HCN.cif index 73da59f3cd..be743de18c 100644 --- a/h/HCN.cif +++ b/h/HCN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HCN HCN "2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER" NON-POLYMER 22 16 . data_comp_HCN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,30 +20,30 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCN FE1 FE1 FE FE 7.00 22.707 16.667 24.318 -HCN FE2 FE2 FE FE 7.00 22.703 14.792 25.356 -HCN S1 S1 S S1 -1 24.727 15.536 24.541 -HCN S2 S2 S S1 -1 21.580 14.879 23.346 -HCN O1 O1 O O2 0 23.951 14.382 22.298 -HCN C10 C10 C CH2 0 22.572 14.202 22.000 -HCN C9 C9 C CH2 0 25.148 14.750 22.973 -HCN O3 O3 O O 0 20.112 18.424 23.561 -HCN N4 N4 N NSP 0 24.257 19.179 25.123 -HCN O5 O5 O O 0 21.561 17.027 27.145 -HCN N6 N6 N NSP 0 20.146 13.640 26.558 -HCN O7 O7 O O 0 24.182 14.418 28.185 -HCN C3 C3 C C -2 21.251 17.655 23.893 -HCN C4 C4 C C -1 23.625 18.152 24.794 -HCN C5 C5 C C -2 22.121 16.392 26.012 -HCN C6 C6 C C -1 21.191 14.114 26.062 -HCN C7 C7 C C -2 23.531 14.581 26.940 -HCN O2 O2 O OH2 0 23.325 12.899 24.793 -HCN H10 H10 H H 0 22.353 14.666 21.176 -HCN H10A H10A H H 0 22.379 13.255 21.905 -HCN H9 H9 H H 0 25.651 15.376 22.427 -HCN H9A H9A H H 0 25.683 13.959 23.145 -HCN HO2 HO2 H H 0 22.784 12.294 25.088 -HCN H12 H12 H H 0 24.102 12.736 25.132 +HCN FE1 FE1 FE FE 7.00 22.505 16.987 24.038 +HCN FE2 FE2 FE FE 7.00 22.721 14.736 25.652 +HCN S1 S1 S S1 -1 24.343 15.759 24.375 +HCN S2 S2 S S1 -1 21.381 15.068 23.807 +HCN O1 O1 O O2 0 23.436 14.394 22.340 +HCN C10 C10 C CH2 0 22.027 14.234 22.342 +HCN C9 C9 C CH2 0 24.676 14.853 22.850 +HCN O3 O3 O O 0 19.971 18.552 23.744 +HCN N4 N4 N NSP 0 24.032 19.524 24.627 +HCN O5 O5 O O 0 21.641 17.044 26.601 +HCN N6 N6 N NSP 0 20.383 13.676 27.305 +HCN O7 O7 O O 0 24.512 14.708 28.083 +HCN C3 C3 C C -2 21.004 17.914 23.864 +HCN C4 C4 C C -1 23.400 18.474 24.384 +HCN C5 C5 C C -2 22.329 16.499 25.751 +HCN C6 C6 C C -1 21.341 14.110 26.628 +HCN C7 C7 C C -2 23.781 14.710 27.107 +HCN O2 O2 O OH2 0 23.241 12.773 25.294 +HCN H10 H10 H H 0 21.648 14.639 21.546 +HCN H10A H10A H H 0 21.802 13.291 22.381 +HCN H9 H9 H H 0 25.099 15.445 22.207 +HCN H9A H9A H H 0 25.254 14.097 23.042 +HCN HO2 HO2 H H 0 22.703 12.408 24.728 +HCN H12 H12 H H 0 24.040 12.717 24.974 loop_ _chem_comp_tree.comp_id @@ -121,26 +120,26 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCN FE1 S1 SING n 2.33 0.02 2.33 0.02 -HCN FE1 C3 SING n 1.81 0.02 1.81 0.02 -HCN FE1 C4 SING n 1.81 0.02 1.81 0.02 -HCN FE1 C5 SING n 1.81 0.02 1.81 0.02 -HCN FE2 C5 SING n 1.8 0.03 1.8 0.03 -HCN FE2 C6 SING n 1.8 0.03 1.8 0.03 -HCN FE2 C7 SING n 1.8 0.03 1.8 0.03 -HCN S1 FE2 SING n 2.3 0.05 2.3 0.05 -HCN S2 FE1 SING n 2.33 0.02 2.33 0.02 -HCN S2 FE2 SING n 2.3 0.05 2.3 0.05 -HCN O2 FE2 SING n 2.03 0.09 2.03 0.09 +HCN FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +HCN FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +HCN FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +HCN FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +HCN FE2 C5 SINGLE n 1.8 0.03 1.8 0.03 +HCN FE2 C6 SINGLE n 1.8 0.03 1.8 0.03 +HCN FE2 C7 SINGLE n 1.8 0.03 1.8 0.03 +HCN S1 FE2 SINGLE n 2.3 0.04 2.3 0.04 +HCN S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +HCN S2 FE2 SINGLE n 2.3 0.04 2.3 0.04 +HCN O2 FE2 SINGLE n 2.03 0.09 2.03 0.09 HCN O1 C9 SINGLE n 1.425 0.0200 1.425 0.0200 HCN S2 C10 SINGLE n 1.804 0.0166 1.804 0.0166 HCN O1 C10 SINGLE n 1.425 0.0200 1.425 0.0200 HCN S1 C9 SINGLE n 1.804 0.0166 1.804 0.0166 -HCN O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +HCN O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 HCN N4 C4 TRIPLE n 1.250 0.0200 1.250 0.0200 -HCN O5 C5 DOUBLE n 1.414 0.0200 1.414 0.0200 +HCN O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 HCN N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 -HCN O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +HCN O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 HCN C10 H10 SINGLE n 1.092 0.0100 0.971 0.0165 HCN C10 H10A SINGLE n 1.092 0.0100 0.971 0.0165 HCN C9 H9 SINGLE n 1.092 0.0100 0.971 0.0165 @@ -155,12 +154,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +HCN FE1 S1 FE2 109.47 5.0 HCN FE1 S1 C9 109.47 5.0 HCN FE1 C3 O3 180.00 5.0 HCN FE1 C4 N4 180.00 5.0 -HCN FE1 C5 O5 180.00 5.0 +HCN FE1 C5 FE2 120.00 5.0 +HCN FE1 C5 O5 120.00 5.0 +HCN FE1 S2 FE2 109.47 5.0 HCN FE1 S2 C10 109.47 5.0 -HCN FE2 C5 O5 180.00 5.0 +HCN FE2 C5 O5 120.00 5.0 HCN FE2 C6 N6 180.00 5.0 HCN FE2 C7 O7 180.00 5.0 HCN FE2 S1 C9 109.47 5.0 @@ -181,31 +183,31 @@ HCN S1 C9 H9 109.084 1.50 HCN S1 C9 H9A 109.084 1.50 HCN H9 C9 H9A 109.481 2.11 HCN HO2 O2 H12 107.391 3.00 -HCN S2 FE1 S1 83.095 7.866 -HCN S2 FE1 C3 91.957 4.378 -HCN S2 FE1 C4 170.939 5.127 -HCN S2 FE1 C5 91.957 4.378 -HCN S1 FE1 C3 170.939 5.127 -HCN S1 FE1 C4 91.957 4.378 -HCN S1 FE1 C5 91.957 4.378 -HCN C3 FE1 C4 92.711 2.214 -HCN C3 FE1 C5 92.711 2.214 -HCN C4 FE1 C5 92.711 2.214 -HCN S2 FE2 O2 90.0 5.0 -HCN S2 FE2 S1 90.0 5.0 -HCN S2 FE2 C6 90.0 5.0 -HCN S2 FE2 C7 180.0 5.0 -HCN S2 FE2 C5 90.0 5.0 -HCN O2 FE2 S1 90.0 5.0 -HCN O2 FE2 C6 90.0 5.0 -HCN O2 FE2 C7 90.0 5.0 -HCN O2 FE2 C5 180.0 5.0 -HCN S1 FE2 C6 180.0 5.0 -HCN S1 FE2 C7 90.0 5.0 -HCN S1 FE2 C5 90.0 5.0 +HCN S1 FE1 C3 180.0 5.0 +HCN S1 FE1 C4 90.0 5.0 +HCN S1 FE1 C5 90.0 5.0 +HCN S1 FE1 S2 90.0 5.0 +HCN C3 FE1 C4 90.0 5.0 +HCN C3 FE1 C5 90.0 5.0 +HCN C3 FE1 S2 90.0 5.0 +HCN C4 FE1 C5 90.0 5.0 +HCN C4 FE1 S2 180.0 5.0 +HCN C5 FE1 S2 90.0 5.0 +HCN C5 FE2 C6 90.0 5.0 +HCN C5 FE2 C7 90.0 5.0 +HCN C5 FE2 S1 90.0 5.0 +HCN C5 FE2 S2 90.0 5.0 +HCN C5 FE2 O2 180.0 5.0 HCN C6 FE2 C7 90.0 5.0 -HCN C6 FE2 C5 90.0 5.0 -HCN C7 FE2 C5 90.0 5.0 +HCN C6 FE2 S1 180.0 5.0 +HCN C6 FE2 S2 90.0 5.0 +HCN C6 FE2 O2 90.0 5.0 +HCN C7 FE2 S1 90.0 5.0 +HCN C7 FE2 S2 180.0 5.0 +HCN C7 FE2 O2 90.0 5.0 +HCN S1 FE2 S2 90.0 5.0 +HCN S1 FE2 O2 90.0 5.0 +HCN S2 FE2 O2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -217,22 +219,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCN sp3_sp3_4 S2 C10 O1 C9 180.000 10.0 3 -HCN sp3_sp3_1 S1 C9 O1 C10 180.000 10.0 3 +HCN sp3_sp3_1 S2 C10 O1 C9 180.000 10.0 3 +HCN sp3_sp3_2 S1 C9 O1 C10 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HCN acedrg 290 "dictionary generator" -HCN acedrg_database 12 "data source" -HCN rdkit 2019.09.1 "Chemoinformatics tool" -HCN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HCN servalcat 0.4.62 'optimization tool' +HCN acedrg 311 'dictionary generator' +HCN 'acedrg_database' 12 'data source' +HCN rdkit 2019.09.1 'Chemoinformatics tool' +HCN servalcat 0.4.93 'optimization tool' +HCN metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HCO.cif b/h/HCO.cif index 0b02da3635..5399d28200 100644 --- a/h/HCO.cif +++ b/h/HCO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HCO HCO "2-ACETYL-PROTOPORPHYRIN IX" NON-POLYMER 72 43 . data_comp_HCO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HCO FE FE FE FE 2.00 24.918 24.622 27.919 -HCO CHA CHA C C1 0 21.516 24.758 27.626 -HCO CHB CHB C C1 0 25.102 23.007 24.925 -HCO CHC CHC C C1 0 28.301 24.487 28.219 -HCO CHD CHD C C1 0 24.694 26.240 30.930 -HCO NA NA N NRD5 -1 23.526 23.981 26.492 -HCO NB NB N NRD5 0 26.481 23.851 26.728 -HCO NC NC N NRD5 0 26.301 25.265 29.354 -HCO ND ND N NRD5 -1 23.350 25.382 29.097 -HCO C1A C1A C CR5 0 22.176 24.134 26.558 -HCO C2A C2A C CR5 0 21.600 23.587 25.427 -HCO C3A C3A C CR5 0 22.615 23.087 24.666 -HCO C4A C4A C CR5 0 23.797 23.335 25.326 -HCO CMA CMA C CH3 0 22.420 22.397 23.340 -HCO CAA CAA C CH2 0 20.129 23.534 25.099 -HCO CBA CBA C CH2 0 19.403 22.322 25.675 -HCO CGA CGA C C 0 17.881 22.390 25.581 -HCO O1A O1A O O 0 17.250 22.788 26.582 -HCO O2A O2A O OC -1 17.345 22.045 24.507 -HCO C1B C1B C CR5 0 26.352 23.229 25.534 -HCO C2B C2B C CR5 0 27.614 22.871 25.050 -HCO C3B C3B C CR5 0 28.593 23.290 25.990 -HCO C4B C4B C CR5 0 27.841 23.896 27.016 -HCO CMB CMB C CH3 0 27.881 22.168 23.746 -HCO CAB CAB C C 0 30.100 23.128 25.919 -HCO CBB CBB C C2 0 31.029 22.410 24.960 -HCO OAB OAB O OC -1 30.797 23.652 26.785 -HCO C1C C1C C CR5 0 27.645 25.116 29.292 -HCO C2C C2C C CR5 0 28.236 25.671 30.431 -HCO C3C C3C C CR5 0 27.199 26.195 31.248 -HCO C4C C4C C CR5 0 26.023 25.925 30.547 -HCO CMC CMC C CH3 0 29.707 25.716 30.748 -HCO CAC CAC C C1 0 27.258 26.892 32.575 -HCO CBC CBC C C2 0 28.204 27.204 33.437 -HCO C1D C1D C CR5 0 23.463 26.011 30.298 -HCO C2D C2D C CR5 0 22.210 26.361 30.747 -HCO C3D C3D C CR5 0 21.307 25.934 29.815 -HCO C4D C4D C CR5 0 22.025 25.335 28.797 -HCO CMD CMD C CH3 0 21.868 27.071 32.033 -HCO CAD CAD C CH2 0 19.809 26.098 29.878 -HCO CBD CBD C CH2 0 19.292 27.364 29.200 -HCO CGD CGD C C 0 17.775 27.427 29.047 -HCO O1D O1D O O 0 17.276 27.007 27.982 -HCO O2D O2D O OC -1 17.110 27.895 29.994 -HCO HHA HHA H H 0 20.575 24.795 27.541 -HCO HHB HHB H H 0 25.144 22.554 24.098 -HCO HHC HHC H H 0 29.239 24.444 28.313 -HCO HHD HHD H H 0 24.626 26.682 31.762 -HCO HMA1 HMA1 H H 0 23.275 22.190 22.934 -HCO HMA2 HMA2 H H 0 21.923 22.977 22.741 -HCO HMA3 HMA3 H H 0 21.922 21.574 23.473 -HCO HAA1 HAA1 H H 0 20.003 23.543 24.125 -HCO HAA2 HAA2 H H 0 19.693 24.347 25.435 -HCO HBA1 HBA1 H H 0 19.654 22.223 26.623 -HCO HBA2 HBA2 H H 0 19.710 21.514 25.202 -HCO HMB1 HMB1 H H 0 28.664 22.554 23.324 -HCO HMB2 HMB2 H H 0 27.129 22.268 23.145 -HCO HMB3 HMB3 H H 0 28.038 21.224 23.911 -HCO HBB1 HBB1 H H 0 31.967 22.447 25.103 -HCO HBB2 HBB2 H H 0 30.713 21.917 24.222 -HCO HMC1 HMC1 H H 0 29.922 26.560 31.172 -HCO HMC2 HMC2 H H 0 30.231 25.638 29.936 -HCO HMC3 HMC3 H H 0 29.933 24.987 31.347 -HCO HAC HAC H H 0 26.425 27.187 32.904 -HCO HBC1 HBC1 H H 0 27.979 27.667 34.227 -HCO HBC2 HBC2 H H 0 29.100 26.965 33.275 -HCO HMD1 HMD1 H H 0 21.112 27.664 31.895 -HCO HMD2 HMD2 H H 0 22.622 27.601 32.334 -HCO HMD3 HMD3 H H 0 21.643 26.418 32.715 -HCO HAD1 HAD1 H H 0 19.513 26.099 30.814 -HCO HAD2 HAD2 H H 0 19.378 25.321 29.459 -HCO HBD1 HBD1 H H 0 19.701 27.433 28.306 -HCO HBD2 HBD2 H H 0 19.588 28.145 29.722 +HCO FE FE FE FE 2.00 24.927 24.571 27.884 +HCO CHA CHA C C1 0 21.530 24.708 27.583 +HCO CHB CHB C C1 0 25.122 22.992 24.869 +HCO CHC CHC C C1 0 28.329 24.514 28.150 +HCO CHD CHD C C1 0 24.702 26.164 30.903 +HCO NA NA N NRD5 -1 23.540 23.947 26.444 +HCO NB NB N NRD5 1 26.486 23.851 26.682 +HCO NC NC N NRD5 1 26.317 25.233 29.306 +HCO ND ND N NRD5 -1 23.361 25.324 29.059 +HCO C1A C1A C CR5 0 22.193 24.100 26.506 +HCO C2A C2A C CR5 0 21.625 23.575 25.361 +HCO C3A C3A C CR5 0 22.643 23.085 24.591 +HCO C4A C4A C CR5 0 23.817 23.315 25.272 +HCO CMA CMA C CH3 0 22.486 22.409 23.252 +HCO CAA CAA C CH2 0 20.152 23.535 25.038 +HCO CBA CBA C CH2 0 19.434 22.316 25.610 +HCO CGA CGA C C 0 17.915 22.347 25.467 +HCO O1A O1A O O 0 17.399 21.692 24.538 +HCO O2A O2A O OC -1 17.265 23.027 26.289 +HCO C1B C1B C CR5 0 26.363 23.260 25.469 +HCO C2B C2B C CR5 0 27.627 22.989 24.946 +HCO C3B C3B C CR5 0 28.594 23.464 25.860 +HCO C4B C4B C CR5 0 27.848 23.950 26.945 +HCO CMB CMB C CH3 0 27.900 22.374 23.600 +HCO CAB CAB C C 0 30.089 23.367 25.770 +HCO CBB CBB C C2 0 30.978 22.390 25.041 +HCO OAB OAB O OC -1 30.749 24.277 26.271 +HCO C1C C1C C CR5 0 27.666 25.129 29.226 +HCO C2C C2C C CR5 0 28.254 25.725 30.342 +HCO C3C C3C C CR5 0 27.211 26.235 31.162 +HCO C4C C4C C CR5 0 26.033 25.892 30.497 +HCO CMC CMC C CH3 0 29.729 25.837 30.618 +HCO CAC CAC C C1 0 27.261 26.945 32.478 +HCO CBC CBC C C2 0 28.194 27.171 33.379 +HCO C1D C1D C CR5 0 23.473 25.929 30.271 +HCO C2D C2D C CR5 0 22.220 26.256 30.734 +HCO C3D C3D C CR5 0 21.316 25.836 29.798 +HCO C4D C4D C CR5 0 22.037 25.269 28.763 +HCO CMD CMD C CH3 0 21.884 26.936 32.038 +HCO CAD CAD C CH2 0 19.817 25.981 29.872 +HCO CBD CBD C CH2 0 19.267 27.254 29.231 +HCO CGD CGD C C 0 18.088 27.892 29.960 +HCO O1D O1D O O 0 16.937 27.666 29.529 +HCO O2D O2D O OC -1 18.334 28.610 30.953 +HCO HHA HHA H H 0 20.589 24.748 27.499 +HCO HHB HHB H H 0 25.172 22.476 24.079 +HCO HHC HHC H H 0 29.261 24.411 28.263 +HCO HHD HHD H H 0 24.631 26.549 31.763 +HCO HMA1 HMA1 H H 0 23.314 22.465 22.750 +HCO HMA2 HMA2 H H 0 21.788 22.844 22.738 +HCO HMA3 HMA3 H H 0 22.255 21.475 23.384 +HCO HAA1 HAA1 H H 0 20.019 23.553 24.066 +HCO HAA2 HAA2 H H 0 19.719 24.345 25.387 +HCO HBA1 HBA1 H H 0 19.658 22.237 26.566 +HCO HBA2 HBA2 H H 0 19.775 21.508 25.159 +HCO HMB1 HMB1 H H 0 28.757 22.682 23.266 +HCO HMB2 HMB2 H H 0 27.211 22.634 22.968 +HCO HMB3 HMB3 H H 0 27.915 21.406 23.681 +HCO HBB1 HBB1 H H 0 31.913 22.548 24.993 +HCO HBB2 HBB2 H H 0 30.621 21.608 24.646 +HCO HMC1 HMC1 H H 0 29.909 26.652 31.111 +HCO HMC2 HMC2 H H 0 30.224 25.865 29.784 +HCO HMC3 HMC3 H H 0 30.022 25.073 31.141 +HCO HAC HAC H H 0 26.453 27.357 32.739 +HCO HBC1 HBC1 H H 0 27.992 27.692 34.138 +HCO HBC2 HBC2 H H 0 29.052 26.795 33.285 +HCO HMD1 HMD1 H H 0 21.078 27.467 31.941 +HCO HMD2 HMD2 H H 0 22.609 27.523 32.303 +HCO HMD3 HMD3 H H 0 21.746 26.266 32.727 +HCO HAD1 HAD1 H H 0 19.529 25.950 30.811 +HCO HAD2 HAD2 H H 0 19.395 25.207 29.439 +HCO HBD1 HBD1 H H 0 18.985 27.044 28.310 +HCO HBD2 HBD2 H H 0 19.991 27.919 29.172 loop_ _chem_comp_tree.comp_id @@ -273,10 +272,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HCO FE NA SING n 1.99 0.07 1.99 0.07 -HCO FE NB SING n 1.99 0.07 1.99 0.07 -HCO FE NC SING n 1.99 0.07 1.99 0.07 -HCO FE ND SING n 1.99 0.07 1.99 0.07 +HCO FE NA SINGLE n 1.99 0.07 1.99 0.07 +HCO FE NB SINGLE n 1.99 0.07 1.99 0.07 +HCO FE NC SINGLE n 1.99 0.07 1.99 0.07 +HCO FE ND SINGLE n 1.99 0.07 1.99 0.07 HCO CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HCO CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HCO CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -499,12 +498,12 @@ HCO HBD1 CBD HBD2 107.505 1.50 HCO CBD CGD O1D 117.968 3.00 HCO CBD CGD O2D 117.968 3.00 HCO O1D CGD O2D 124.063 1.82 -HCO NA FE NB 90.0 5.0 -HCO NA FE ND 90.0 5.0 -HCO NA FE NC 180.0 5.0 -HCO NB FE ND 180.0 5.0 -HCO NB FE NC 90.0 5.0 -HCO ND FE NC 90.0 5.0 +HCO NA FE NB 89.85 5.66 +HCO NA FE ND 89.85 5.66 +HCO NA FE NC 180.0 14.24 +HCO NB FE ND 180.0 14.24 +HCO NB FE NC 89.85 5.66 +HCO ND FE NC 89.85 5.66 loop_ _chem_comp_tor.comp_id @@ -516,71 +515,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HCO sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 -HCO sp2_sp2_2 ND C4D CHA HHA 180.000 5.0 2 -HCO sp2_sp2_3 C2A C1A CHA C4D 180.000 5.0 2 -HCO sp2_sp2_4 NA C1A CHA HHA 180.000 5.0 2 -HCO const_0 C2A C3A C4A NA 0.000 0.0 1 -HCO const_1 CMA C3A C4A CHB 0.000 0.0 1 +HCO sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HCO sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HCO const_0 CMA C3A C4A CHB 0.000 0.0 1 HCO sp2_sp3_1 C2A C3A CMA HMA1 150.000 20.0 6 HCO sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 HCO sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 -HCO const_2 NB C1B C2B C3B 0.000 0.0 1 -HCO const_3 CHB C1B C2B CMB 0.000 0.0 1 -HCO const_4 C1B C2B C3B C4B 0.000 0.0 1 -HCO const_5 CMB C2B C3B CAB 0.000 0.0 1 +HCO const_1 CHB C1B C2B CMB 0.000 0.0 1 +HCO const_2 CMB C2B C3B CAB 0.000 0.0 1 HCO sp2_sp3_3 C1B C2B CMB HMB1 150.000 20.0 6 -HCO sp2_sp2_5 C3A C4A CHB C1B 180.000 5.0 2 -HCO sp2_sp2_6 NA C4A CHB HHB 180.000 5.0 2 -HCO sp2_sp2_7 C2B C1B CHB C4A 180.000 5.0 2 -HCO sp2_sp2_8 NB C1B CHB HHB 180.000 5.0 2 -HCO const_6 C2B C3B C4B NB 0.000 0.0 1 -HCO const_7 CAB C3B C4B CHC 0.000 0.0 1 -HCO sp2_sp2_9 C2B C3B CAB CBB 180.000 5.0 2 -HCO sp2_sp2_10 C4B C3B CAB OAB 180.000 5.0 2 -HCO sp2_sp2_11 C3B CAB CBB HBB1 180.000 5.0 2 -HCO sp2_sp2_12 OAB CAB CBB HBB2 180.000 5.0 2 -HCO const_8 NC C1C C2C C3C 0.000 0.0 1 -HCO const_9 CHC C1C C2C CMC 0.000 0.0 1 -HCO const_10 C1C C2C C3C C4C 0.000 0.0 1 -HCO const_11 CMC C2C C3C CAC 0.000 0.0 1 +HCO sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +HCO sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HCO const_3 CAB C3B C4B CHC 0.000 0.0 1 +HCO sp2_sp2_5 C2B C3B CAB CBB 180.000 5.0 2 +HCO sp2_sp2_6 OAB CAB CBB HBB1 0.000 5.0 2 +HCO const_4 CHC C1C C2C CMC 0.000 0.0 1 +HCO const_5 CMC C2C C3C CAC 0.000 0.0 1 HCO sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 -HCO const_12 C2C C3C C4C NC 0.000 0.0 1 -HCO const_13 CAC C3C C4C CHD 0.000 0.0 1 -HCO sp2_sp2_13 C2C C3C CAC CBC 180.000 5.0 2 -HCO sp2_sp2_14 C4C C3C CAC HAC 180.000 5.0 2 -HCO sp2_sp2_15 C3B C4B CHC C1C 180.000 5.0 2 -HCO sp2_sp2_16 NB C4B CHC HHC 180.000 5.0 2 -HCO sp2_sp2_17 C2C C1C CHC C4B 180.000 5.0 2 -HCO sp2_sp2_18 NC C1C CHC HHC 180.000 5.0 2 -HCO sp2_sp2_19 C3C CAC CBC HBC1 180.000 5.0 2 -HCO sp2_sp2_20 HAC CAC CBC HBC2 180.000 5.0 2 -HCO const_14 ND C1D C2D C3D 0.000 0.0 1 -HCO const_15 CHD C1D C2D CMD 0.000 0.0 1 -HCO const_16 C1D C2D C3D C4D 0.000 0.0 1 -HCO const_17 CMD C2D C3D CAD 0.000 0.0 1 +HCO const_6 CAC C3C C4C CHD 0.000 0.0 1 +HCO sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HCO sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +HCO sp2_sp2_9 NC C1C CHC C4B 0.000 5.0 2 +HCO sp2_sp2_10 C3C CAC CBC HBC1 180.000 5.0 2 +HCO const_7 CHD C1D C2D CMD 0.000 0.0 1 +HCO const_8 CMD C2D C3D CAD 0.000 0.0 1 HCO sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 -HCO const_18 C2D C3D C4D ND 0.000 0.0 1 -HCO const_19 CAD C3D C4D CHA 0.000 0.0 1 +HCO const_9 CAD C3D C4D CHA 0.000 0.0 1 HCO sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 HCO sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 HCO sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 -HCO sp2_sp2_21 C3C C4C CHD C1D 180.000 5.0 2 -HCO sp2_sp2_22 NC C4C CHD HHD 180.000 5.0 2 -HCO sp2_sp2_23 C2D C1D CHD C4C 180.000 5.0 2 -HCO sp2_sp2_24 ND C1D CHD HHD 180.000 5.0 2 -HCO const_20 C3A C4A NA C1A 0.000 0.0 1 -HCO const_21 C2A C1A NA C4A 0.000 0.0 1 -HCO const_22 C2B C1B NB C4B 0.000 0.0 1 -HCO const_23 C3B C4B NB C1B 0.000 0.0 1 -HCO const_24 C2C C1C NC C4C 0.000 0.0 1 -HCO const_25 C3C C4C NC C1C 0.000 0.0 1 -HCO const_26 C2D C1D ND C4D 0.000 0.0 1 -HCO const_27 C3D C4D ND C1D 0.000 0.0 1 -HCO const_28 NA C1A C2A C3A 0.000 0.0 1 -HCO const_29 CHA C1A C2A CAA 0.000 0.0 1 -HCO const_30 C1A C2A C3A C4A 0.000 0.0 1 -HCO const_31 CAA C2A C3A CMA 0.000 0.0 1 +HCO sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +HCO sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HCO const_10 CHB C4A NA C1A 180.000 0.0 1 +HCO const_11 CHA C1A NA C4A 180.000 0.0 1 +HCO const_12 CHB C1B NB C4B 180.000 0.0 1 +HCO const_13 CHC C4B NB C1B 180.000 0.0 1 +HCO const_14 CHC C1C NC C4C 180.000 0.0 1 +HCO const_15 CHD C4C NC C1C 180.000 0.0 1 +HCO const_16 CHD C1D ND C4D 180.000 0.0 1 +HCO const_17 CHA C4D ND C1D 180.000 0.0 1 +HCO const_18 CHA C1A C2A CAA 0.000 0.0 1 +HCO const_19 CAA C2A C3A CMA 0.000 0.0 1 HCO sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 loop_ @@ -588,7 +563,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HCO plan-4 FE 0.020 +HCO plan-15 FE 0.060 +HCO plan-15 NA 0.060 +HCO plan-15 C1A 0.060 +HCO plan-15 C4A 0.060 +HCO plan-16 FE 0.060 +HCO plan-16 NB 0.060 +HCO plan-16 C1B 0.060 +HCO plan-16 C4B 0.060 +HCO plan-17 FE 0.060 +HCO plan-17 NC 0.060 +HCO plan-17 C1C 0.060 +HCO plan-17 C4C 0.060 +HCO plan-18 FE 0.060 +HCO plan-18 ND 0.060 +HCO plan-18 C1D 0.060 +HCO plan-18 C4D 0.060 HCO plan-1 C1A 0.020 HCO plan-1 C2A 0.020 HCO plan-1 C3A 0.020 @@ -697,8 +687,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HCO acedrg 292 'dictionary generator' +HCO acedrg 311 'dictionary generator' HCO 'acedrg_database' 12 'data source' HCO rdkit 2019.09.1 'Chemoinformatics tool' -HCO servalcat 0.4.69 'optimization tool' -HCO metalCoord 0.1.19 'metal coordination analysis' +HCO servalcat 0.4.93 'optimization tool' +HCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HDD.cif b/h/HDD.cif index 3b043eeaf7..f2df9d7968 100644 --- a/h/HDD.cif +++ b/h/HDD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HDD HDD "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE" NON-POLYMER 74 43 . data_comp_HDD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HDD FE FE FE FE 2.00 -1.319 5.080 -8.229 -HDD CHA CHA C C1 0 1.985 5.427 -8.427 -HDD CHB CHB C C1 0 -1.860 7.697 -10.229 -HDD CHC CHC C C1 0 -4.341 3.831 -8.844 -HDD CHD CHD C C1 0 -1.063 3.414 -5.339 -HDD NA NA N NRD5 -1 -0.132 6.383 -9.186 -HDD C1A C1A C CR5 0 1.225 6.347 -9.223 -HDD C2A C2A C CR5 0 1.691 7.347 -10.050 -HDD C3A C3A C CR5 0 0.599 7.994 -10.551 -HDD C4A C4A C CR5 0 -0.513 7.408 -9.997 -HDD CMA CMA C CH3 0 0.636 9.151 -11.516 -HDD CAA CAA C CH2 0 3.137 7.655 -10.343 -HDD CBA CBA C CH2 0 3.773 8.636 -9.363 -HDD CGA CGA C C 0 5.202 9.043 -9.710 -HDD O1A O1A O O 0 6.138 8.444 -9.139 -HDD O2A O2A O OC -1 5.364 9.955 -10.549 -HDD NB NB N NRD5 0 -2.857 5.675 -9.377 -HDD C1B C1B C CR5 0 -2.945 6.827 -10.093 -HDD C2B C2B C CR5 0 -4.207 6.933 -10.673 -HDD C3B C3B C CR5 0 -4.956 5.797 -10.299 -HDD C4B C4B C CR5 0 -4.094 5.048 -9.501 -HDD CMB CMB C CH3 0 -4.715 8.054 -11.539 -HDD CAB CAB C C1 0 -6.378 5.562 -10.666 -HDD CBB CBB C C2 0 -7.332 4.866 -10.092 -HDD NC NC N NRD5 -1 -2.533 3.806 -7.262 -HDD C1C C1C C CR5 0 -3.764 3.396 -7.653 -HDD C2C C2C C CR5 0 -4.351 2.602 -6.671 -HDD C3C C3C C CR5 0 -3.422 2.483 -5.608 -HDD C4C C4C C CR5 0 -2.316 3.222 -6.019 -HDD CMC CMC C CH3 0 -5.720 1.984 -6.734 -HDD CAC CAC C C1 0 -3.484 1.714 -4.337 -HDD CBC CBC C C2 0 -4.481 1.289 -3.593 -HDD ND ND N NRD5 0 0.226 4.504 -7.075 -HDD C1D C1D C CR5 0 0.137 3.782 -5.919 -HDD C2D C2D C CT 0 1.519 3.337 -5.415 -HDD C3D C3D C CT 0 2.372 4.498 -6.025 -HDD C4D C4D C CR5 0 1.546 4.800 -7.271 -HDD CMD CMD C CH3 0 1.778 1.911 -5.901 -HDD CAD CAD C CH2 0 3.883 4.324 -6.080 -HDD CBD CBD C CH2 0 4.470 5.698 -5.797 -HDD CGD CGD C CR5 0 3.310 6.493 -5.286 -HDD O1D O1D O O 0 2.212 5.698 -5.206 -HDD O2D O2D O O 0 3.263 7.653 -4.972 -HDD OND OND O OH1 0 1.658 3.374 -3.992 -HDD HHA HHA H H 0 2.908 5.377 -8.611 -HDD HHB HHB H H 0 -2.041 8.534 -10.631 -HDD HHC HHC H H 0 -5.090 3.348 -9.161 -HDD HHD HHD H H 0 -1.020 3.111 -4.448 -HDD HMA1 HMA1 H H 0 -0.243 9.298 -11.898 -HDD HMA2 HMA2 H H 0 1.258 8.959 -12.236 -HDD HMA3 HMA3 H H 0 0.922 9.954 -11.051 -HDD HAA1 HAA1 H H 0 3.223 8.016 -11.252 -HDD HAA2 HAA2 H H 0 3.654 6.820 -10.329 -HDD HBA1 HBA1 H H 0 3.772 8.231 -8.465 -HDD HBA2 HBA2 H H 0 3.217 9.448 -9.322 -HDD HMB1 HMB1 H H 0 -5.257 7.695 -12.259 -HDD HMB2 HMB2 H H 0 -3.972 8.544 -11.924 -HDD HMB3 HMB3 H H 0 -5.254 8.660 -11.003 -HDD HAB HAB H H 0 -6.695 6.048 -11.411 -HDD HBB1 HBB1 H H 0 -8.193 4.845 -10.476 -HDD HBB2 HBB2 H H 0 -7.159 4.380 -9.304 -HDD HMC1 HMC1 H H 0 -5.741 1.175 -6.199 -HDD HMC2 HMC2 H H 0 -5.939 1.756 -7.651 -HDD HMC3 HMC3 H H 0 -6.377 2.612 -6.393 -HDD HAC HAC H H 0 -2.649 1.546 -3.929 -HDD HBC1 HBC1 H H 0 -4.302 0.820 -2.794 -HDD HBC2 HBC2 H H 0 -5.372 1.441 -3.858 -HDD HMD1 HMD1 H H 0 2.637 1.601 -5.560 -HDD HMD2 HMD2 H H 0 1.790 1.898 -6.876 -HDD HMD3 HMD3 H H 0 1.070 1.324 -5.577 -HDD HAD1 HAD1 H H 0 4.161 4.006 -6.960 -HDD HAD2 HAD2 H H 0 4.184 3.684 -5.406 -HDD HBD1 HBD1 H H 0 4.835 6.099 -6.615 -HDD HBD2 HBD2 H H 0 5.181 5.645 -5.123 -HDD HND HND H H 0 1.142 2.855 -3.589 +HDD FE FE FE FE 2.00 -1.366 5.100 -8.371 +HDD CHA CHA C C1 0 1.842 6.187 -7.892 +HDD CHB CHB C C1 0 -1.762 7.355 -10.917 +HDD CHC CHC C C1 0 -4.532 3.914 -8.925 +HDD CHD CHD C C1 0 -1.017 2.988 -5.679 +HDD NA NA N NRD5 -1 -0.148 6.564 -9.288 +HDD C1A C1A C CR5 0 1.129 6.864 -8.946 +HDD C2A C2A C CR5 0 1.595 7.869 -9.770 +HDD C3A C3A C CR5 0 0.576 8.197 -10.620 +HDD C4A C4A C CR5 0 -0.495 7.389 -10.310 +HDD CMA CMA C CH3 0 0.641 9.261 -11.688 +HDD CAA CAA C CH2 0 2.965 8.497 -9.722 +HDD CBA CBA C CH2 0 3.071 9.690 -8.776 +HDD CGA CGA C C 0 4.382 10.463 -8.873 +HDD O1A O1A O O 0 5.270 10.222 -8.028 +HDD O2A O2A O OC -1 4.502 11.298 -9.794 +HDD NB NB N NRD5 1 -2.914 5.579 -9.726 +HDD C1B C1B C CR5 0 -2.873 6.519 -10.701 +HDD C2B C2B C CR5 0 -4.065 6.501 -11.425 +HDD C3B C3B C CR5 0 -4.892 5.485 -10.873 +HDD C4B C4B C CR5 0 -4.152 4.951 -9.817 +HDD CMB CMB C CH3 0 -4.407 7.375 -12.601 +HDD CAB CAB C C1 0 -6.275 5.051 -11.241 +HDD CBB CBB C C2 0 -7.228 5.533 -12.011 +HDD NC NC N NRD5 -1 -2.616 3.663 -7.452 +HDD C1C C1C C CR5 0 -3.865 3.312 -7.842 +HDD C2C C2C C CR5 0 -4.355 2.305 -7.009 +HDD C3C C3C C CR5 0 -3.341 1.996 -6.063 +HDD C4C C4C C CR5 0 -2.296 2.873 -6.354 +HDD CMC CMC C CH3 0 -5.695 1.629 -7.118 +HDD CAC CAC C C1 0 -3.327 1.022 -4.931 +HDD CBC CBC C C2 0 -4.249 0.327 -4.300 +HDD ND ND N NRD5 1 0.213 4.600 -7.028 +HDD C1D C1D C CR5 0 0.124 3.745 -5.969 +HDD C2D C2D C CT 0 1.399 3.802 -5.102 +HDD C3D C3D C CT 0 2.437 4.452 -6.093 +HDD C4D C4D C CR5 0 1.465 5.143 -7.043 +HDD CMD CMD C CH3 0 1.801 2.497 -4.414 +HDD CAD CAD C CH2 0 3.530 3.661 -6.802 +HDD CBD CBD C CH2 0 4.804 3.956 -6.029 +HDD CGD CGD C CR5 0 4.506 5.236 -5.316 +HDD O1D O1D O O 0 3.175 5.498 -5.369 +HDD O2D O2D O O 0 5.262 5.986 -4.755 +HDD OND OND O OH1 0 1.139 4.718 -4.038 +HDD HHA HHA H H 0 2.718 6.503 -7.744 +HDD HHB HHB H H 0 -1.904 8.033 -11.560 +HDD HHC HHC H H 0 -5.399 3.572 -9.084 +HDD HHD HHD H H 0 -0.983 2.489 -4.880 +HDD HMA1 HMA1 H H 0 -0.071 9.134 -12.333 +HDD HMA2 HMA2 H H 0 1.491 9.211 -12.154 +HDD HMA3 HMA3 H H 0 0.550 10.137 -11.279 +HDD HAA1 HAA1 H H 0 3.233 8.784 -10.622 +HDD HAA2 HAA2 H H 0 3.622 7.821 -9.446 +HDD HBA1 HBA1 H H 0 2.963 9.370 -7.850 +HDD HBA2 HBA2 H H 0 2.327 10.308 -8.963 +HDD HMB1 HMB1 H H 0 -4.973 6.886 -13.219 +HDD HMB2 HMB2 H H 0 -3.600 7.641 -13.068 +HDD HMB3 HMB3 H H 0 -4.877 8.167 -12.293 +HDD HAB HAB H H 0 -6.548 4.230 -10.864 +HDD HBB1 HBB1 H H 0 -8.030 5.049 -12.120 +HDD HBB2 HBB2 H H 0 -7.126 6.369 -12.432 +HDD HMC1 HMC1 H H 0 -5.628 0.714 -6.802 +HDD HMC2 HMC2 H H 0 -5.989 1.615 -8.042 +HDD HMC3 HMC3 H H 0 -6.346 2.107 -6.579 +HDD HAC HAC H H 0 -2.469 0.819 -4.591 +HDD HBC1 HBC1 H H 0 -3.996 -0.278 -3.622 +HDD HBC2 HBC2 H H 0 -5.161 0.453 -4.499 +HDD HMD1 HMD1 H H 0 2.672 2.609 -3.989 +HDD HMD2 HMD2 H H 0 1.850 1.780 -5.073 +HDD HMD3 HMD3 H H 0 1.138 2.268 -3.736 +HDD HAD1 HAD1 H H 0 3.624 3.951 -7.729 +HDD HAD2 HAD2 H H 0 3.335 2.706 -6.798 +HDD HBD1 HBD1 H H 0 5.568 4.064 -6.635 +HDD HBD2 HBD2 H H 0 5.003 3.239 -5.390 +HDD HND HND H H 0 0.445 4.538 -3.603 loop_ _chem_comp_tree.comp_id @@ -277,10 +276,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HDD FE NA SING n 1.91 0.04 1.91 0.04 -HDD FE NB SING n 1.91 0.04 1.91 0.04 -HDD FE NC SING n 1.91 0.04 1.91 0.04 -HDD FE ND SING n 1.91 0.04 1.91 0.04 +HDD FE NA SINGLE n 2.01 0.08 2.01 0.08 +HDD FE NB SINGLE n 2.01 0.08 2.01 0.08 +HDD FE NC SINGLE n 2.01 0.08 2.01 0.08 +HDD FE ND SINGLE n 2.01 0.08 2.01 0.08 HDD CHA C1A DOUBLE n 1.435 0.0190 1.435 0.0190 HDD CHA C4D SINGLE n 1.385 0.0200 1.385 0.0200 HDD CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -368,150 +367,158 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HDD C1A CHA C4D 125.934 3.00 -HDD C1A CHA HHA 116.653 3.00 -HDD C4D CHA HHA 117.413 2.75 -HDD C4A CHB C1B 124.237 3.00 -HDD C4A CHB HHB 117.882 3.00 -HDD C1B CHB HHB 117.882 3.00 -HDD C4B CHC C1C 124.237 3.00 -HDD C4B CHC HHC 117.882 3.00 -HDD C1C CHC HHC 117.882 3.00 -HDD C4C CHD C1D 126.181 3.00 -HDD C4C CHD HHD 116.900 3.00 -HDD C1D CHD HHD 116.920 1.50 -HDD C1A NA C4A 105.249 3.00 -HDD CHA C1A NA 122.751 3.00 -HDD CHA C1A C2A 128.506 3.00 -HDD NA C1A C2A 108.743 1.50 -HDD C1A C2A C3A 108.632 3.00 -HDD C1A C2A CAA 125.377 3.00 -HDD C3A C2A CAA 125.990 1.50 -HDD C2A C3A C4A 108.632 3.00 -HDD C2A C3A CMA 124.744 3.00 -HDD C4A C3A CMA 126.624 1.50 -HDD CHB C4A NA 122.751 3.00 -HDD CHB C4A C3A 128.506 3.00 -HDD NA C4A C3A 108.743 1.50 -HDD C3A CMA HMA1 109.572 1.50 -HDD C3A CMA HMA2 109.572 1.50 -HDD C3A CMA HMA3 109.572 1.50 -HDD HMA1 CMA HMA2 109.322 1.87 -HDD HMA1 CMA HMA3 109.322 1.87 -HDD HMA2 CMA HMA3 109.322 1.87 -HDD C2A CAA CBA 113.932 3.00 -HDD C2A CAA HAA1 109.001 1.50 -HDD C2A CAA HAA2 109.001 1.50 -HDD CBA CAA HAA1 108.631 1.50 -HDD CBA CAA HAA2 108.631 1.50 -HDD HAA1 CAA HAA2 107.419 2.31 -HDD CAA CBA CGA 114.716 3.00 -HDD CAA CBA HBA1 108.790 1.50 -HDD CAA CBA HBA2 108.790 1.50 -HDD CGA CBA HBA1 108.586 1.50 -HDD CGA CBA HBA2 108.586 1.50 -HDD HBA1 CBA HBA2 107.505 1.50 -HDD CBA CGA O1A 117.968 3.00 -HDD CBA CGA O2A 117.968 3.00 -HDD O1A CGA O2A 124.063 1.82 -HDD C1B NB C4B 105.796 3.00 -HDD CHB C1B NB 122.477 3.00 -HDD CHB C1B C2B 128.232 3.00 -HDD NB C1B C2B 109.291 1.50 -HDD C1B C2B C3B 108.186 3.00 -HDD C1B C2B CMB 126.778 1.50 -HDD C3B C2B CMB 125.036 3.00 -HDD C2B C3B C4B 107.432 3.00 -HDD C2B C3B CAB 125.770 3.00 -HDD C4B C3B CAB 126.798 3.00 -HDD CHC C4B NB 121.757 3.00 -HDD CHC C4B C3B 128.949 3.00 -HDD NB C4B C3B 109.294 2.29 -HDD C2B CMB HMB1 109.572 1.50 -HDD C2B CMB HMB2 109.572 1.50 -HDD C2B CMB HMB3 109.572 1.50 -HDD HMB1 CMB HMB2 109.322 1.87 -HDD HMB1 CMB HMB3 109.322 1.87 -HDD HMB2 CMB HMB3 109.322 1.87 -HDD C3B CAB CBB 127.109 3.00 -HDD C3B CAB HAB 116.019 1.61 -HDD CBB CAB HAB 116.872 2.59 -HDD CAB CBB HBB1 119.970 1.50 -HDD CAB CBB HBB2 119.970 1.50 -HDD HBB1 CBB HBB2 120.061 1.50 -HDD C1C NC C4C 105.796 3.00 -HDD CHC C1C NC 122.477 3.00 -HDD CHC C1C C2C 128.232 3.00 -HDD NC C1C C2C 109.291 1.50 -HDD C1C C2C C3C 108.186 3.00 -HDD C1C C2C CMC 126.778 1.50 -HDD C3C C2C CMC 125.036 3.00 -HDD C2C C3C C4C 107.432 3.00 -HDD C2C C3C CAC 125.770 3.00 -HDD C4C C3C CAC 126.798 3.00 -HDD CHD C4C NC 121.757 3.00 -HDD CHD C4C C3C 128.949 3.00 -HDD NC C4C C3C 109.294 2.29 -HDD C2C CMC HMC1 109.572 1.50 -HDD C2C CMC HMC2 109.572 1.50 -HDD C2C CMC HMC3 109.572 1.50 -HDD HMC1 CMC HMC2 109.322 1.87 -HDD HMC1 CMC HMC3 109.322 1.87 -HDD HMC2 CMC HMC3 109.322 1.87 -HDD C3C CAC CBC 127.109 3.00 -HDD C3C CAC HAC 116.019 1.61 -HDD CBC CAC HAC 116.872 2.59 -HDD CAC CBC HBC1 119.970 1.50 -HDD CAC CBC HBC2 119.970 1.50 -HDD HBC1 CBC HBC2 120.061 1.50 -HDD C1D ND C4D 108.742 1.50 -HDD CHD C1D ND 123.366 2.02 -HDD CHD C1D C2D 124.431 3.00 -HDD ND C1D C2D 112.202 2.95 -HDD C1D C2D C3D 103.456 3.00 -HDD C1D C2D CMD 111.549 3.00 -HDD C1D C2D OND 110.251 3.00 -HDD C3D C2D CMD 114.165 3.00 -HDD C3D C2D OND 110.823 3.00 -HDD CMD C2D OND 109.876 3.00 -HDD C2D C3D C4D 102.606 3.00 -HDD C2D C3D CAD 116.206 3.00 -HDD C2D C3D O1D 110.119 3.00 -HDD C4D C3D CAD 116.876 2.68 -HDD C4D C3D O1D 108.610 3.00 -HDD CAD C3D O1D 104.678 1.73 -HDD CHA C4D ND 122.383 3.00 -HDD CHA C4D C3D 124.398 3.00 -HDD ND C4D C3D 113.219 3.00 -HDD C2D CMD HMD1 109.432 1.50 -HDD C2D CMD HMD2 109.432 1.50 -HDD C2D CMD HMD3 109.432 1.50 -HDD HMD1 CMD HMD2 109.486 1.50 -HDD HMD1 CMD HMD3 109.486 1.50 -HDD HMD2 CMD HMD3 109.486 1.50 -HDD C3D CAD CBD 103.864 3.00 -HDD C3D CAD HAD1 110.792 1.50 -HDD C3D CAD HAD2 110.792 1.50 -HDD CBD CAD HAD1 110.894 1.50 -HDD CBD CAD HAD2 110.894 1.50 -HDD HAD1 CAD HAD2 109.120 1.50 -HDD CAD CBD CGD 104.322 1.50 -HDD CAD CBD HBD1 110.957 1.50 -HDD CAD CBD HBD2 110.957 1.50 -HDD CGD CBD HBD1 110.765 1.50 -HDD CGD CBD HBD2 110.765 1.50 -HDD HBD1 CBD HBD2 108.933 1.50 -HDD CBD CGD O1D 109.991 1.50 -HDD CBD CGD O2D 129.036 1.50 -HDD O1D CGD O2D 120.972 1.50 -HDD C3D O1D CGD 110.837 1.50 -HDD C2D OND HND 108.983 3.00 -HDD ND FE NC 90.0 5.0 -HDD ND FE NB 180.0 5.0 -HDD ND FE NA 90.0 5.0 -HDD NC FE NB 90.0 5.0 -HDD NC FE NA 180.0 5.0 -HDD NB FE NA 90.0 5.0 +HDD FE NA C1A 127.3755 5.0 +HDD FE NA C4A 127.3755 5.0 +HDD FE NB C1B 127.1020 5.0 +HDD FE NB C4B 127.1020 5.0 +HDD FE NC C1C 127.1020 5.0 +HDD FE NC C4C 127.1020 5.0 +HDD FE ND C1D 125.6290 5.0 +HDD FE ND C4D 125.6290 5.0 +HDD C1A CHA C4D 125.934 3.00 +HDD C1A CHA HHA 116.653 3.00 +HDD C4D CHA HHA 117.413 2.75 +HDD C4A CHB C1B 124.237 3.00 +HDD C4A CHB HHB 117.882 3.00 +HDD C1B CHB HHB 117.882 3.00 +HDD C4B CHC C1C 124.237 3.00 +HDD C4B CHC HHC 117.882 3.00 +HDD C1C CHC HHC 117.882 3.00 +HDD C4C CHD C1D 126.181 3.00 +HDD C4C CHD HHD 116.900 3.00 +HDD C1D CHD HHD 116.920 1.50 +HDD C1A NA C4A 105.249 3.00 +HDD CHA C1A NA 122.751 3.00 +HDD CHA C1A C2A 128.506 3.00 +HDD NA C1A C2A 108.743 1.50 +HDD C1A C2A C3A 108.632 3.00 +HDD C1A C2A CAA 125.377 3.00 +HDD C3A C2A CAA 125.990 1.50 +HDD C2A C3A C4A 108.632 3.00 +HDD C2A C3A CMA 124.744 3.00 +HDD C4A C3A CMA 126.624 1.50 +HDD CHB C4A NA 122.751 3.00 +HDD CHB C4A C3A 128.506 3.00 +HDD NA C4A C3A 108.743 1.50 +HDD C3A CMA HMA1 109.572 1.50 +HDD C3A CMA HMA2 109.572 1.50 +HDD C3A CMA HMA3 109.572 1.50 +HDD HMA1 CMA HMA2 109.322 1.87 +HDD HMA1 CMA HMA3 109.322 1.87 +HDD HMA2 CMA HMA3 109.322 1.87 +HDD C2A CAA CBA 113.932 3.00 +HDD C2A CAA HAA1 109.001 1.50 +HDD C2A CAA HAA2 109.001 1.50 +HDD CBA CAA HAA1 108.631 1.50 +HDD CBA CAA HAA2 108.631 1.50 +HDD HAA1 CAA HAA2 107.419 2.31 +HDD CAA CBA CGA 114.716 3.00 +HDD CAA CBA HBA1 108.790 1.50 +HDD CAA CBA HBA2 108.790 1.50 +HDD CGA CBA HBA1 108.586 1.50 +HDD CGA CBA HBA2 108.586 1.50 +HDD HBA1 CBA HBA2 107.505 1.50 +HDD CBA CGA O1A 117.968 3.00 +HDD CBA CGA O2A 117.968 3.00 +HDD O1A CGA O2A 124.063 1.82 +HDD C1B NB C4B 105.796 3.00 +HDD CHB C1B NB 122.477 3.00 +HDD CHB C1B C2B 128.232 3.00 +HDD NB C1B C2B 109.291 1.50 +HDD C1B C2B C3B 108.186 3.00 +HDD C1B C2B CMB 126.778 1.50 +HDD C3B C2B CMB 125.036 3.00 +HDD C2B C3B C4B 107.432 3.00 +HDD C2B C3B CAB 125.770 3.00 +HDD C4B C3B CAB 126.798 3.00 +HDD CHC C4B NB 121.757 3.00 +HDD CHC C4B C3B 128.949 3.00 +HDD NB C4B C3B 109.294 2.29 +HDD C2B CMB HMB1 109.572 1.50 +HDD C2B CMB HMB2 109.572 1.50 +HDD C2B CMB HMB3 109.572 1.50 +HDD HMB1 CMB HMB2 109.322 1.87 +HDD HMB1 CMB HMB3 109.322 1.87 +HDD HMB2 CMB HMB3 109.322 1.87 +HDD C3B CAB CBB 127.109 3.00 +HDD C3B CAB HAB 116.019 1.61 +HDD CBB CAB HAB 116.872 2.59 +HDD CAB CBB HBB1 119.970 1.50 +HDD CAB CBB HBB2 119.970 1.50 +HDD HBB1 CBB HBB2 120.061 1.50 +HDD C1C NC C4C 105.796 3.00 +HDD CHC C1C NC 122.477 3.00 +HDD CHC C1C C2C 128.232 3.00 +HDD NC C1C C2C 109.291 1.50 +HDD C1C C2C C3C 108.186 3.00 +HDD C1C C2C CMC 126.778 1.50 +HDD C3C C2C CMC 125.036 3.00 +HDD C2C C3C C4C 107.432 3.00 +HDD C2C C3C CAC 125.770 3.00 +HDD C4C C3C CAC 126.798 3.00 +HDD CHD C4C NC 121.757 3.00 +HDD CHD C4C C3C 128.949 3.00 +HDD NC C4C C3C 109.294 2.29 +HDD C2C CMC HMC1 109.572 1.50 +HDD C2C CMC HMC2 109.572 1.50 +HDD C2C CMC HMC3 109.572 1.50 +HDD HMC1 CMC HMC2 109.322 1.87 +HDD HMC1 CMC HMC3 109.322 1.87 +HDD HMC2 CMC HMC3 109.322 1.87 +HDD C3C CAC CBC 127.109 3.00 +HDD C3C CAC HAC 116.019 1.61 +HDD CBC CAC HAC 116.872 2.59 +HDD CAC CBC HBC1 119.970 1.50 +HDD CAC CBC HBC2 119.970 1.50 +HDD HBC1 CBC HBC2 120.061 1.50 +HDD C1D ND C4D 108.742 1.50 +HDD CHD C1D ND 123.366 2.02 +HDD CHD C1D C2D 124.431 3.00 +HDD ND C1D C2D 112.202 2.95 +HDD C1D C2D C3D 103.456 3.00 +HDD C1D C2D CMD 111.549 3.00 +HDD C1D C2D OND 110.251 3.00 +HDD C3D C2D CMD 114.165 3.00 +HDD C3D C2D OND 110.823 3.00 +HDD CMD C2D OND 109.876 3.00 +HDD C2D C3D C4D 102.606 3.00 +HDD C2D C3D CAD 116.206 3.00 +HDD C2D C3D O1D 110.119 3.00 +HDD C4D C3D CAD 116.876 2.68 +HDD C4D C3D O1D 108.610 3.00 +HDD CAD C3D O1D 104.678 1.73 +HDD CHA C4D ND 122.383 3.00 +HDD CHA C4D C3D 124.398 3.00 +HDD ND C4D C3D 113.219 3.00 +HDD C2D CMD HMD1 109.432 1.50 +HDD C2D CMD HMD2 109.432 1.50 +HDD C2D CMD HMD3 109.432 1.50 +HDD HMD1 CMD HMD2 109.486 1.50 +HDD HMD1 CMD HMD3 109.486 1.50 +HDD HMD2 CMD HMD3 109.486 1.50 +HDD C3D CAD CBD 103.864 3.00 +HDD C3D CAD HAD1 110.792 1.50 +HDD C3D CAD HAD2 110.792 1.50 +HDD CBD CAD HAD1 110.894 1.50 +HDD CBD CAD HAD2 110.894 1.50 +HDD HAD1 CAD HAD2 109.120 1.50 +HDD CAD CBD CGD 104.322 1.50 +HDD CAD CBD HBD1 110.957 1.50 +HDD CAD CBD HBD2 110.957 1.50 +HDD CGD CBD HBD1 110.765 1.50 +HDD CGD CBD HBD2 110.765 1.50 +HDD HBD1 CBD HBD2 108.933 1.50 +HDD CBD CGD O1D 109.991 1.50 +HDD CBD CGD O2D 129.036 1.50 +HDD O1D CGD O2D 120.972 1.50 +HDD C3D O1D CGD 110.837 1.50 +HDD C2D OND HND 108.983 3.00 +HDD NC FE ND 90.02 6.22 +HDD NC FE NB 90.02 6.22 +HDD NC FE NA 180.0 7.53 +HDD ND FE NB 180.0 7.53 +HDD ND FE NA 90.02 6.22 +HDD NB FE NA 90.02 6.22 loop_ _chem_comp_tor.comp_id @@ -523,72 +530,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HDD sp2_sp2_51 C3D C4D CHA C1A 180.000 5.0 2 -HDD sp2_sp2_54 ND C4D CHA HHA 180.000 5.0 2 -HDD sp2_sp2_47 C2A C1A CHA C4D 180.000 5.0 2 -HDD sp2_sp2_50 NA C1A CHA HHA 180.000 5.0 2 -HDD sp3_sp3_28 C2A CAA CBA CGA 180.000 10.0 3 -HDD sp2_sp3_32 O1A CGA CBA CAA 120.000 20.0 6 -HDD const_15 C2B C1B NB C4B 0.000 0.0 1 -HDD const_81 C3B C4B NB C1B 0.000 0.0 1 -HDD const_17 NB C1B C2B C3B 0.000 0.0 1 -HDD const_20 CHB C1B C2B CMB 0.000 0.0 1 -HDD const_21 C1B C2B C3B C4B 0.000 0.0 1 -HDD const_24 CMB C2B C3B CAB 0.000 0.0 1 -HDD sp2_sp3_37 C1B C2B CMB HMB1 150.000 20.0 6 -HDD const_25 C2B C3B C4B NB 0.000 0.0 1 -HDD const_28 CAB C3B C4B CHC 0.000 0.0 1 -HDD sp2_sp2_83 C2B C3B CAB CBB 180.000 5.0 2 -HDD sp2_sp2_86 C4B C3B CAB HAB 180.000 5.0 2 -HDD sp2_sp2_59 C2B C1B CHB C4A 180.000 5.0 2 -HDD sp2_sp2_62 NB C1B CHB HHB 180.000 5.0 2 -HDD sp2_sp2_55 C3A C4A CHB C1B 180.000 5.0 2 -HDD sp2_sp2_58 NA C4A CHB HHB 180.000 5.0 2 -HDD sp2_sp2_87 C3B CAB CBB HBB1 180.000 5.0 2 -HDD sp2_sp2_90 HAB CAB CBB HBB2 180.000 5.0 2 -HDD const_29 C2C C1C NC C4C 0.000 0.0 1 -HDD const_91 C3C C4C NC C1C 0.000 0.0 1 -HDD const_31 NC C1C C2C C3C 0.000 0.0 1 -HDD const_34 CHC C1C C2C CMC 0.000 0.0 1 -HDD const_35 C1C C2C C3C C4C 0.000 0.0 1 -HDD const_38 CMC C2C C3C CAC 0.000 0.0 1 -HDD sp2_sp3_43 C1C C2C CMC HMC1 150.000 20.0 6 -HDD const_39 C2C C3C C4C NC 0.000 0.0 1 -HDD const_42 CAC C3C C4C CHD 0.000 0.0 1 -HDD sp2_sp2_93 C2C C3C CAC CBC 180.000 5.0 2 -HDD sp2_sp2_96 C4C C3C CAC HAC 180.000 5.0 2 -HDD sp2_sp2_97 C3C CAC CBC HBC1 180.000 5.0 2 -HDD sp2_sp2_100 HAC CAC CBC HBC2 180.000 5.0 2 -HDD sp2_sp2_63 C3B C4B CHC C1C 180.000 5.0 2 -HDD sp2_sp2_66 NB C4B CHC HHC 180.000 5.0 2 -HDD sp2_sp2_67 C2C C1C CHC C4B 180.000 5.0 2 -HDD sp2_sp2_70 NC C1C CHC HHC 180.000 5.0 2 -HDD sp2_sp2_43 C2D C1D ND C4D 0.000 5.0 1 -HDD sp2_sp2_101 C3D C4D ND C1D 0.000 5.0 1 -HDD sp2_sp3_5 CHD C1D C2D CMD -60.000 20.0 6 -HDD sp3_sp3_4 CMD C2D C3D C4D -60.000 10.0 3 -HDD sp3_sp3_43 OND C2D CMD HMD1 -60.000 10.0 3 -HDD sp3_sp3_48 CMD C2D OND HND -60.000 10.0 3 -HDD sp2_sp3_10 CHA C4D C3D C2D 180.000 20.0 6 -HDD sp3_sp3_13 C2D C3D CAD CBD -60.000 10.0 3 -HDD sp3_sp3_50 C2D C3D O1D CGD 180.000 20.0 3 -HDD sp3_sp3_19 C3D CAD CBD CGD -60.000 10.0 3 -HDD sp2_sp3_16 O2D CGD CBD CAD 180.000 20.0 6 -HDD sp2_sp2_45 CBD CGD O1D C3D 0.000 5.0 1 -HDD sp2_sp2_71 C3C C4C CHD C1D 180.000 5.0 2 -HDD sp2_sp2_74 NC C4C CHD HHD 180.000 5.0 2 -HDD sp2_sp2_75 C2D C1D CHD C4C 180.000 5.0 2 -HDD sp2_sp2_78 ND C1D CHD HHD 180.000 5.0 2 -HDD const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HDD const_79 C3A C4A NA C1A 0.000 0.0 1 -HDD const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HDD const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HDD sp2_sp3_20 C1A C2A CAA CBA -90.000 20.0 6 -HDD const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HDD const_10 CAA C2A C3A CMA 0.000 0.0 1 -HDD const_11 C2A C3A C4A NA 0.000 0.0 1 -HDD const_14 CMA C3A C4A CHB 0.000 0.0 1 -HDD sp2_sp3_25 C2A C3A CMA HMA1 150.000 20.0 6 +HDD sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HDD sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HDD sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HDD sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HDD const_0 CHB C1B NB C4B 180.000 0.0 1 +HDD const_1 CHC C4B NB C1B 180.000 0.0 1 +HDD const_2 CHB C1B C2B CMB 0.000 0.0 1 +HDD const_3 CMB C2B C3B CAB 0.000 0.0 1 +HDD sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HDD const_4 CAB C3B C4B CHC 0.000 0.0 1 +HDD sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HDD sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HDD sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +HDD sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +HDD const_5 CHC C1C NC C4C 180.000 0.0 1 +HDD const_6 CHD C4C NC C1C 180.000 0.0 1 +HDD const_7 CHC C1C C2C CMC 0.000 0.0 1 +HDD const_8 CMC C2C C3C CAC 0.000 0.0 1 +HDD sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +HDD const_9 CAC C3C C4C CHD 0.000 0.0 1 +HDD sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HDD sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +HDD sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +HDD sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +HDD sp2_sp2_11 CHD C1D ND C4D 180.000 5.0 1 +HDD sp2_sp2_12 CHA C4D ND C1D 180.000 5.0 1 +HDD sp2_sp3_4 CHD C1D C2D CMD -60.000 20.0 6 +HDD sp3_sp3_2 CMD C2D C3D C4D -60.000 10.0 3 +HDD sp3_sp3_3 OND C2D CMD HMD1 -60.000 10.0 3 +HDD sp3_sp3_4 CMD C2D OND HND -60.000 10.0 3 +HDD sp2_sp3_5 CHA C4D C3D C2D 180.000 20.0 6 +HDD sp3_sp3_5 C2D C3D CAD CBD -60.000 10.0 3 +HDD sp2_sp3_6 C2D C3D O1D CGD 180.000 20.0 3 +HDD sp3_sp3_6 C3D CAD CBD CGD -60.000 10.0 3 +HDD sp2_sp3_7 O2D CGD CBD CAD 180.000 20.0 6 +HDD sp2_sp2_13 O2D CGD O1D C3D 180.000 5.0 1 +HDD sp2_sp2_14 NC C4C CHD C1D 0.000 5.0 2 +HDD sp2_sp2_15 ND C1D CHD C4C 0.000 5.0 2 +HDD const_10 CHA C1A NA C4A 180.000 0.0 1 +HDD const_11 CHB C4A NA C1A 180.000 0.0 1 +HDD const_12 CHA C1A C2A CAA 0.000 0.0 1 +HDD sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 +HDD const_13 CAA C2A C3A CMA 0.000 0.0 1 +HDD const_14 CMA C3A C4A CHB 0.000 0.0 1 +HDD sp2_sp3_9 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -606,6 +592,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HDD plan-16 FE 0.060 +HDD plan-16 NA 0.060 +HDD plan-16 C1A 0.060 +HDD plan-16 C4A 0.060 +HDD plan-17 FE 0.060 +HDD plan-17 NB 0.060 +HDD plan-17 C1B 0.060 +HDD plan-17 C4B 0.060 +HDD plan-18 FE 0.060 +HDD plan-18 NC 0.060 +HDD plan-18 C1C 0.060 +HDD plan-18 C4C 0.060 +HDD plan-19 FE 0.060 +HDD plan-19 ND 0.060 +HDD plan-19 C1D 0.060 +HDD plan-19 C4D 0.060 HDD plan-1 C1B 0.020 HDD plan-1 C2B 0.020 HDD plan-1 C3B 0.020 @@ -718,14 +720,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HDD acedrg 290 "dictionary generator" -HDD acedrg_database 12 "data source" -HDD rdkit 2019.09.1 "Chemoinformatics tool" -HDD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HDD servalcat 0.4.62 'optimization tool' +HDD acedrg 311 'dictionary generator' +HDD 'acedrg_database' 12 'data source' +HDD rdkit 2019.09.1 'Chemoinformatics tool' +HDD servalcat 0.4.93 'optimization tool' +HDD metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HDE.cif b/h/HDE.cif index eaba3219b8..f95b22caa2 100644 --- a/h/HDE.cif +++ b/h/HDE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HDE HDE "CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S" NON-POLYMER 78 43 . data_comp_HDE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,85 +20,85 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HDE FE FE FE FE 2.00 -1.476 5.118 -8.381 -HDE NA NA N NRD5 -1 -0.001 4.588 -6.989 -HDE NB NB N NRD5 -1 -2.838 3.841 -7.426 -HDE NC NC N NRD5 0 -2.971 5.707 -9.724 -HDE ND ND N NRD5 0 -0.154 6.489 -9.260 -HDE C1A C1A C CR5 0 1.224 5.171 -6.820 -HDE O1A O1A O O 0 1.475 5.264 -4.473 -HDE C1B C1B C CR5 0 -2.502 2.802 -6.620 -HDE C1C C1C C CR5 0 -4.302 5.481 -9.573 -HDE C1D C1D C CR5 0 -0.344 7.134 -10.441 -HDE O1D O1D O O 0 5.215 9.513 -7.600 -HDE C2A C2A C CT 0 1.966 4.540 -5.644 -HDE O2A O2A O O 0 2.063 7.084 -3.323 -HDE C2B C2B C CR5 0 -3.566 1.937 -6.532 -HDE C2C C2C C CR5 0 -4.996 6.290 -10.442 -HDE C2D C2D C CR5 0 0.816 7.789 -10.786 -HDE O2D O2D O OC -1 5.421 10.294 -9.653 -HDE C3A C3A C CT 0 1.349 3.097 -5.694 -HDE C3B C3B C CR5 0 -4.581 2.466 -7.283 -HDE C3C C3C C CR5 0 -4.074 7.011 -11.151 -HDE C3D C3D C CR5 0 1.737 7.526 -9.810 -HDE C4A C4A C CR5 0 -0.043 3.450 -6.236 -HDE C4B C4B C CR5 0 -4.125 3.660 -7.806 -HDE C4C C4C C CR5 0 -2.823 6.624 -10.709 -HDE C4D C4D C CR5 0 1.117 6.738 -8.862 -HDE CAA CAA C CH2 0 3.478 4.638 -5.492 -HDE CAB CAB C CH2 0 -5.951 1.871 -7.492 -HDE CAC CAC C CH2 0 -4.363 8.038 -12.218 -HDE CAD CAD C CH2 0 3.159 8.022 -9.755 -HDE CBA CBA C CH2 0 3.722 5.877 -4.646 -HDE CBB CBB C CH3 0 -6.967 2.344 -6.461 -HDE CBC CBC C CH3 0 -4.431 9.455 -11.665 -HDE CBD CBD C CH2 0 3.319 9.358 -9.035 -HDE CGA CGA C CR5 0 2.381 6.185 -4.057 -HDE CGD CGD C C 0 4.764 9.752 -8.740 -HDE CHA CHA C C1 0 1.682 6.194 -7.651 -HDE CHB CHB C C1 0 -1.192 2.690 -6.020 -HDE CHC CHC C C1 0 -4.809 4.545 -8.653 -HDE CHD CHD C C1 0 -1.573 7.114 -11.123 -HDE CMA CMA C CH3 0 1.968 2.061 -6.631 -HDE CMB CMB C CH3 0 -3.619 0.641 -5.763 -HDE CMC CMC C CH3 0 -6.492 6.375 -10.606 -HDE CMD CMD C CH3 0 1.058 8.623 -12.018 -HDE ONA ONA O OH1 0 1.342 2.574 -4.362 -HDE HAA HAA H H 0 3.907 4.726 -6.364 -HDE HAAA HAAA H H 0 3.835 3.848 -5.044 -HDE HAB HAB H H 0 -5.896 0.888 -7.458 -HDE HABA HABA H H 0 -6.276 2.113 -8.389 -HDE HAC HAC H H 0 -5.217 7.827 -12.661 -HDE HACA HACA H H 0 -3.661 7.999 -12.906 -HDE HAD HAD H H 0 3.517 8.109 -10.665 -HDE HADA HADA H H 0 3.719 7.354 -9.301 -HDE HBA HBA H H 0 4.041 6.623 -5.198 -HDE HBAA HBAA H H 0 4.381 5.697 -3.941 -HDE HBB HBB H H 0 -7.831 1.930 -6.641 -HDE HBBA HBBA H H 0 -7.056 3.314 -6.512 -HDE HBBB HBBB H H 0 -6.667 2.093 -5.568 -HDE HBC HBC H H 0 -4.627 10.079 -12.388 -HDE HBCA HBCA H H 0 -3.575 9.689 -11.260 -HDE HBCB HBCB H H 0 -5.133 9.510 -10.990 -HDE HBD HBD H H 0 2.825 9.321 -8.184 -HDE HBDA HBDA H H 0 2.908 10.065 -9.585 -HDE HHA HHA H H 0 2.522 6.552 -7.418 -HDE HHB HHB H H 0 -1.091 1.962 -5.431 -HDE HHC HHC H H 0 -5.749 4.438 -8.655 -HDE HHD HHD H H 0 -1.581 7.572 -11.951 -HDE HMA HMA H H 0 2.834 1.781 -6.284 -HDE HMAA HMAA H H 0 2.084 2.452 -7.517 -HDE HMAB HMAB H H 0 1.378 1.286 -6.693 -HDE HMB HMB H H 0 -4.492 0.533 -5.354 -HDE HMBA HMBA H H 0 -2.947 0.641 -5.064 -HDE HMBB HMBB H H 0 -3.453 -0.101 -6.367 -HDE HMC HMC H H 0 -6.758 7.297 -10.751 -HDE HMCA HMCA H H 0 -6.935 6.046 -9.808 -HDE HMCB HMCB H H 0 -6.766 5.839 -11.368 -HDE HMD HMD H H 0 1.614 9.387 -11.797 -HDE HMDA HMDA H H 0 0.216 8.946 -12.375 -HDE HMDB HMDB H H 0 1.506 8.085 -12.691 -HDE HONA HONA H H 0 0.933 1.850 -4.285 +HDE FE FE FE FE 2.00 -1.477 5.273 -8.443 +HDE NA NA N NRD5 -1 0.132 4.693 -7.146 +HDE NB NB N NRD5 -1 -2.767 3.925 -7.473 +HDE NC NC N NRD5 1 -3.055 5.826 -9.738 +HDE ND ND N NRD5 1 -0.246 6.690 -9.382 +HDE C1A C1A C CR5 0 1.391 5.218 -7.154 +HDE O1A O1A O O 0 2.739 5.657 -5.270 +HDE C1B C1B C CR5 0 -2.464 3.155 -6.395 +HDE C1C C1C C CR5 0 -4.307 5.296 -9.755 +HDE C1D C1D C CR5 0 -0.580 7.516 -10.410 +HDE O1D O1D O O 0 5.278 9.992 -8.052 +HDE C2A C2A C CT 0 2.351 4.561 -6.167 +HDE O2A O2A O O 0 4.537 6.358 -4.148 +HDE C2B C2B C CR5 0 -3.566 2.410 -6.046 +HDE C2C C2C C CR5 0 -5.042 5.903 -10.747 +HDE C2D C2D C CR5 0 0.502 8.306 -10.724 +HDE O2D O2D O OC -1 4.649 11.258 -9.745 +HDE C3A C3A C CT 0 1.379 3.582 -5.388 +HDE C3B C3B C CR5 0 -4.567 2.727 -6.922 +HDE C3C C3C C CR5 0 -4.224 6.811 -11.363 +HDE C3D C3D C CR5 0 1.520 7.953 -9.883 +HDE C4A C4A C CR5 0 0.035 3.800 -6.122 +HDE C4B C4B C CR5 0 -4.060 3.669 -7.799 +HDE C4C C4C C CR5 0 -2.999 6.756 -10.725 +HDE C4D C4D C CR5 0 1.040 6.960 -9.051 +HDE CAA CAA C CH2 0 3.693 4.100 -6.730 +HDE CAB CAB C CH2 0 -5.967 2.163 -6.925 +HDE CAC CAC C CH2 0 -4.593 7.713 -12.514 +HDE CAD CAD C CH2 0 2.907 8.544 -9.849 +HDE CBA CBA C CH2 0 4.683 4.417 -5.621 +HDE CBB CBB C CH3 0 -6.945 3.014 -6.126 +HDE CBC CBC C CH3 0 -5.088 9.079 -12.056 +HDE CBD CBD C CH2 0 3.061 9.709 -8.876 +HDE CGA CGA C CR5 0 4.046 5.570 -4.913 +HDE CGD CGD C C 0 4.436 10.371 -8.892 +HDE CHA CHA C C1 0 1.751 6.275 -8.001 +HDE CHB CHB C C1 0 -1.159 3.153 -5.776 +HDE CHC CHC C C1 0 -4.731 4.297 -8.862 +HDE CHD CHD C C1 0 -1.851 7.516 -11.009 +HDE CMA CMA C CH3 0 1.745 2.100 -5.287 +HDE CMB CMB C CH3 0 -3.665 1.417 -4.916 +HDE CMC CMC C CH3 0 -6.477 5.618 -11.113 +HDE CMD CMD C CH3 0 0.576 9.359 -11.801 +HDE ONA ONA O OH1 0 1.260 4.031 -4.035 +HDE HAA HAA H H 0 3.922 4.593 -7.540 +HDE HAAA HAAA H H 0 3.692 3.147 -6.936 +HDE HAB HAB H H 0 -5.959 1.252 -6.552 +HDE HABA HABA H H 0 -6.289 2.095 -7.853 +HDE HAC HAC H H 0 -5.293 7.288 -13.060 +HDE HACA HACA H H 0 -3.808 7.839 -13.095 +HDE HAD HAD H H 0 3.161 8.848 -10.747 +HDE HADA HADA H H 0 3.552 7.845 -9.604 +HDE HBA HBA H H 0 5.557 4.669 -5.988 +HDE HBAA HBAA H H 0 4.796 3.652 -5.017 +HDE HBB HBB H H 0 -7.831 2.610 -6.159 +HDE HBBA HBBA H H 0 -6.983 3.911 -6.507 +HDE HBBB HBBB H H 0 -6.648 3.069 -5.199 +HDE HBC HBC H H 0 -5.313 9.622 -12.833 +HDE HBCA HBCA H H 0 -4.389 9.523 -11.541 +HDE HBCB HBCB H H 0 -5.880 8.968 -11.498 +HDE HBD HBD H H 0 2.880 9.386 -7.963 +HDE HBDA HBDA H H 0 2.382 10.391 -9.088 +HDE HHA HHA H H 0 2.610 6.623 -7.828 +HDE HHB HHB H H 0 -1.128 2.648 -4.981 +HDE HHC HHC H H 0 -5.612 3.985 -9.007 +HDE HHD HHD H H 0 -1.951 8.126 -11.725 +HDE HMA HMA H H 0 2.609 2.007 -4.846 +HDE HMAA HMAA H H 0 1.791 1.714 -6.181 +HDE HMAB HMAB H H 0 1.068 1.630 -4.765 +HDE HMB HMB H H 0 -4.559 1.427 -4.540 +HDE HMBA HMBA H H 0 -3.035 1.645 -4.215 +HDE HMBB HMBB H H 0 -3.466 0.526 -5.248 +HDE HMC HMC H H 0 -6.906 6.426 -11.435 +HDE HMCA HMCA H H 0 -6.962 5.301 -10.336 +HDE HMCB HMCB H H 0 -6.506 4.940 -11.808 +HDE HMD HMD H H 0 1.156 10.084 -11.519 +HDE HMDA HMDA H H 0 -0.307 9.721 -11.975 +HDE HMDB HMDB H H 0 0.927 8.965 -12.616 +HDE HONA HONA H H 0 0.627 3.685 -3.612 loop_ _chem_comp_acedrg.comp_id @@ -194,10 +193,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HDE FE NA SING n 2.01 0.08 2.01 0.08 -HDE FE NB SING n 2.01 0.08 2.01 0.08 -HDE FE NC SING n 2.01 0.08 2.01 0.08 -HDE FE ND SING n 2.01 0.08 2.01 0.08 +HDE FE NA SINGLE n 2.01 0.08 2.01 0.08 +HDE FE NB SINGLE n 2.01 0.08 2.01 0.08 +HDE FE NC SINGLE n 2.01 0.08 2.01 0.08 +HDE FE ND SINGLE n 2.01 0.08 2.01 0.08 HDE NA C1A SINGLE n 1.357 0.0200 1.357 0.0200 HDE NA C4A SINGLE n 1.357 0.0200 1.357 0.0200 HDE NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 @@ -289,162 +288,170 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HDE C1A NA C4A 108.742 1.50 -HDE C1B NB C4B 105.249 3.00 -HDE C1C NC C4C 105.249 3.00 -HDE C1D ND C4D 105.249 3.00 -HDE NA C1A C2A 113.219 3.00 -HDE NA C1A CHA 122.383 3.00 -HDE C2A C1A CHA 124.398 3.00 -HDE C2A O1A CGA 110.837 1.50 -HDE NB C1B C2B 108.743 1.50 -HDE NB C1B CHB 122.751 3.00 -HDE C2B C1B CHB 128.506 3.00 -HDE NC C1C C2C 108.743 1.50 -HDE NC C1C CHC 122.751 3.00 -HDE C2C C1C CHC 128.506 3.00 -HDE ND C1D C2D 108.743 1.50 -HDE ND C1D CHD 122.751 3.00 -HDE C2D C1D CHD 128.506 3.00 -HDE C1A C2A O1A 108.610 3.00 -HDE C1A C2A C3A 102.606 3.00 -HDE C1A C2A CAA 116.876 2.68 -HDE O1A C2A C3A 110.119 3.00 -HDE O1A C2A CAA 104.678 1.73 -HDE C3A C2A CAA 116.206 3.00 -HDE C1B C2B C3B 108.632 3.00 -HDE C1B C2B CMB 126.624 1.50 -HDE C3B C2B CMB 124.744 3.00 -HDE C1C C2C C3C 108.632 3.00 -HDE C1C C2C CMC 126.624 1.50 -HDE C3C C2C CMC 124.744 3.00 -HDE C1D C2D C3D 108.632 3.00 -HDE C1D C2D CMD 126.624 1.50 -HDE C3D C2D CMD 124.744 3.00 -HDE C2A C3A C4A 103.456 3.00 -HDE C2A C3A CMA 114.165 3.00 -HDE C2A C3A ONA 110.823 3.00 -HDE C4A C3A CMA 111.549 3.00 -HDE C4A C3A ONA 110.251 3.00 -HDE CMA C3A ONA 109.876 3.00 -HDE C2B C3B C4B 108.632 3.00 -HDE C2B C3B CAB 125.891 1.50 -HDE C4B C3B CAB 125.476 3.00 -HDE C2C C3C C4C 108.632 3.00 -HDE C2C C3C CAC 125.891 1.50 -HDE C4C C3C CAC 125.476 3.00 -HDE C2D C3D C4D 108.632 3.00 -HDE C2D C3D CAD 125.990 1.50 -HDE C4D C3D CAD 125.377 3.00 -HDE NA C4A C3A 112.202 2.95 -HDE NA C4A CHB 123.366 2.02 -HDE C3A C4A CHB 124.431 3.00 -HDE NB C4B C3B 108.743 1.50 -HDE NB C4B CHC 122.751 3.00 -HDE C3B C4B CHC 128.506 3.00 -HDE NC C4C C3C 108.743 1.50 -HDE NC C4C CHD 122.751 3.00 -HDE C3C C4C CHD 128.506 3.00 -HDE ND C4D C3D 108.743 1.50 -HDE ND C4D CHA 122.751 3.00 -HDE C3D C4D CHA 128.506 3.00 -HDE C2A CAA CBA 103.864 3.00 -HDE C2A CAA HAA 110.792 1.50 -HDE C2A CAA HAAA 110.792 1.50 -HDE CBA CAA HAA 110.894 1.50 -HDE CBA CAA HAAA 110.894 1.50 -HDE HAA CAA HAAA 109.120 1.50 -HDE C3B CAB CBB 112.705 1.50 -HDE C3B CAB HAB 109.068 1.50 -HDE C3B CAB HABA 109.068 1.50 -HDE CBB CAB HAB 108.996 1.50 -HDE CBB CAB HABA 108.996 1.50 -HDE HAB CAB HABA 107.849 1.50 -HDE C3C CAC CBC 112.705 1.50 -HDE C3C CAC HAC 109.068 1.50 -HDE C3C CAC HACA 109.068 1.50 -HDE CBC CAC HAC 108.996 1.50 -HDE CBC CAC HACA 108.996 1.50 -HDE HAC CAC HACA 107.849 1.50 -HDE C3D CAD CBD 113.932 3.00 -HDE C3D CAD HAD 109.001 1.50 -HDE C3D CAD HADA 109.001 1.50 -HDE CBD CAD HAD 108.631 1.50 -HDE CBD CAD HADA 108.631 1.50 -HDE HAD CAD HADA 107.419 2.31 -HDE CAA CBA CGA 104.322 1.50 -HDE CAA CBA HBA 110.957 1.50 -HDE CAA CBA HBAA 110.957 1.50 -HDE CGA CBA HBA 110.765 1.50 -HDE CGA CBA HBAA 110.765 1.50 -HDE HBA CBA HBAA 108.933 1.50 -HDE CAB CBB HBB 109.532 1.50 -HDE CAB CBB HBBA 109.532 1.50 -HDE CAB CBB HBBB 109.532 1.50 -HDE HBB CBB HBBA 109.323 2.47 -HDE HBB CBB HBBB 109.323 2.47 -HDE HBBA CBB HBBB 109.323 2.47 -HDE CAC CBC HBC 109.532 1.50 -HDE CAC CBC HBCA 109.532 1.50 -HDE CAC CBC HBCB 109.532 1.50 -HDE HBC CBC HBCA 109.323 2.47 -HDE HBC CBC HBCB 109.323 2.47 -HDE HBCA CBC HBCB 109.323 2.47 -HDE CAD CBD CGD 114.716 3.00 -HDE CAD CBD HBD 108.790 1.50 -HDE CAD CBD HBDA 108.790 1.50 -HDE CGD CBD HBD 108.586 1.50 -HDE CGD CBD HBDA 108.586 1.50 -HDE HBD CBD HBDA 107.505 1.50 -HDE O1A CGA O2A 120.972 1.50 -HDE O1A CGA CBA 109.991 1.50 -HDE O2A CGA CBA 129.036 1.50 -HDE O1D CGD O2D 124.063 1.82 -HDE O1D CGD CBD 117.968 3.00 -HDE O2D CGD CBD 117.968 3.00 -HDE C1A CHA C4D 125.934 3.00 -HDE C1A CHA HHA 117.413 2.75 -HDE C4D CHA HHA 116.653 3.00 -HDE C1B CHB C4A 126.181 3.00 -HDE C1B CHB HHB 116.900 3.00 -HDE C4A CHB HHB 116.920 1.50 -HDE C1C CHC C4B 124.237 3.00 -HDE C1C CHC HHC 117.882 3.00 -HDE C4B CHC HHC 117.882 3.00 -HDE C1D CHD C4C 124.237 3.00 -HDE C1D CHD HHD 117.882 3.00 -HDE C4C CHD HHD 117.882 3.00 -HDE C3A CMA HMA 109.432 1.50 -HDE C3A CMA HMAA 109.432 1.50 -HDE C3A CMA HMAB 109.432 1.50 -HDE HMA CMA HMAA 109.486 1.50 -HDE HMA CMA HMAB 109.486 1.50 -HDE HMAA CMA HMAB 109.486 1.50 -HDE C2B CMB HMB 109.572 1.50 -HDE C2B CMB HMBA 109.572 1.50 -HDE C2B CMB HMBB 109.572 1.50 -HDE HMB CMB HMBA 109.322 1.87 -HDE HMB CMB HMBB 109.322 1.87 -HDE HMBA CMB HMBB 109.322 1.87 -HDE C2C CMC HMC 109.572 1.50 -HDE C2C CMC HMCA 109.572 1.50 -HDE C2C CMC HMCB 109.572 1.50 -HDE HMC CMC HMCA 109.322 1.87 -HDE HMC CMC HMCB 109.322 1.87 -HDE HMCA CMC HMCB 109.322 1.87 -HDE C2D CMD HMD 109.572 1.50 -HDE C2D CMD HMDA 109.572 1.50 -HDE C2D CMD HMDB 109.572 1.50 -HDE HMD CMD HMDA 109.322 1.87 -HDE HMD CMD HMDB 109.322 1.87 -HDE HMDA CMD HMDB 109.322 1.87 -HDE C3A ONA HONA 108.983 3.00 -HDE NA FE NC 180.0 5.0 -HDE NA FE ND 90.0 5.0 -HDE NA FE NB 90.0 5.0 -HDE NC FE ND 90.0 5.0 -HDE NC FE NB 90.0 5.0 -HDE ND FE NB 180.0 5.0 +HDE FE NA C1A 125.6290 5.0 +HDE FE NA C4A 125.6290 5.0 +HDE FE NB C1B 127.3755 5.0 +HDE FE NB C4B 127.3755 5.0 +HDE FE NC C1C 127.3755 5.0 +HDE FE NC C4C 127.3755 5.0 +HDE FE ND C1D 127.3755 5.0 +HDE FE ND C4D 127.3755 5.0 +HDE C1A NA C4A 108.742 1.50 +HDE C1B NB C4B 105.249 3.00 +HDE C1C NC C4C 105.249 3.00 +HDE C1D ND C4D 105.249 3.00 +HDE NA C1A C2A 113.219 3.00 +HDE NA C1A CHA 122.383 3.00 +HDE C2A C1A CHA 124.398 3.00 +HDE C2A O1A CGA 110.837 1.50 +HDE NB C1B C2B 108.743 1.50 +HDE NB C1B CHB 122.751 3.00 +HDE C2B C1B CHB 128.506 3.00 +HDE NC C1C C2C 108.743 1.50 +HDE NC C1C CHC 122.751 3.00 +HDE C2C C1C CHC 128.506 3.00 +HDE ND C1D C2D 108.743 1.50 +HDE ND C1D CHD 122.751 3.00 +HDE C2D C1D CHD 128.506 3.00 +HDE C1A C2A O1A 108.610 3.00 +HDE C1A C2A C3A 102.606 3.00 +HDE C1A C2A CAA 116.876 2.68 +HDE O1A C2A C3A 110.119 3.00 +HDE O1A C2A CAA 104.678 1.73 +HDE C3A C2A CAA 116.206 3.00 +HDE C1B C2B C3B 108.632 3.00 +HDE C1B C2B CMB 126.624 1.50 +HDE C3B C2B CMB 124.744 3.00 +HDE C1C C2C C3C 108.632 3.00 +HDE C1C C2C CMC 126.624 1.50 +HDE C3C C2C CMC 124.744 3.00 +HDE C1D C2D C3D 108.632 3.00 +HDE C1D C2D CMD 126.624 1.50 +HDE C3D C2D CMD 124.744 3.00 +HDE C2A C3A C4A 103.456 3.00 +HDE C2A C3A CMA 114.165 3.00 +HDE C2A C3A ONA 110.823 3.00 +HDE C4A C3A CMA 111.549 3.00 +HDE C4A C3A ONA 110.251 3.00 +HDE CMA C3A ONA 109.876 3.00 +HDE C2B C3B C4B 108.632 3.00 +HDE C2B C3B CAB 125.891 1.50 +HDE C4B C3B CAB 125.476 3.00 +HDE C2C C3C C4C 108.632 3.00 +HDE C2C C3C CAC 125.891 1.50 +HDE C4C C3C CAC 125.476 3.00 +HDE C2D C3D C4D 108.632 3.00 +HDE C2D C3D CAD 125.990 1.50 +HDE C4D C3D CAD 125.377 3.00 +HDE NA C4A C3A 112.202 2.95 +HDE NA C4A CHB 123.366 2.02 +HDE C3A C4A CHB 124.431 3.00 +HDE NB C4B C3B 108.743 1.50 +HDE NB C4B CHC 122.751 3.00 +HDE C3B C4B CHC 128.506 3.00 +HDE NC C4C C3C 108.743 1.50 +HDE NC C4C CHD 122.751 3.00 +HDE C3C C4C CHD 128.506 3.00 +HDE ND C4D C3D 108.743 1.50 +HDE ND C4D CHA 122.751 3.00 +HDE C3D C4D CHA 128.506 3.00 +HDE C2A CAA CBA 103.864 3.00 +HDE C2A CAA HAA 110.792 1.50 +HDE C2A CAA HAAA 110.792 1.50 +HDE CBA CAA HAA 110.894 1.50 +HDE CBA CAA HAAA 110.894 1.50 +HDE HAA CAA HAAA 109.120 1.50 +HDE C3B CAB CBB 112.705 1.50 +HDE C3B CAB HAB 109.068 1.50 +HDE C3B CAB HABA 109.068 1.50 +HDE CBB CAB HAB 108.996 1.50 +HDE CBB CAB HABA 108.996 1.50 +HDE HAB CAB HABA 107.849 1.50 +HDE C3C CAC CBC 112.705 1.50 +HDE C3C CAC HAC 109.068 1.50 +HDE C3C CAC HACA 109.068 1.50 +HDE CBC CAC HAC 108.996 1.50 +HDE CBC CAC HACA 108.996 1.50 +HDE HAC CAC HACA 107.849 1.50 +HDE C3D CAD CBD 113.932 3.00 +HDE C3D CAD HAD 109.001 1.50 +HDE C3D CAD HADA 109.001 1.50 +HDE CBD CAD HAD 108.631 1.50 +HDE CBD CAD HADA 108.631 1.50 +HDE HAD CAD HADA 107.419 2.31 +HDE CAA CBA CGA 104.322 1.50 +HDE CAA CBA HBA 110.957 1.50 +HDE CAA CBA HBAA 110.957 1.50 +HDE CGA CBA HBA 110.765 1.50 +HDE CGA CBA HBAA 110.765 1.50 +HDE HBA CBA HBAA 108.933 1.50 +HDE CAB CBB HBB 109.532 1.50 +HDE CAB CBB HBBA 109.532 1.50 +HDE CAB CBB HBBB 109.532 1.50 +HDE HBB CBB HBBA 109.323 2.47 +HDE HBB CBB HBBB 109.323 2.47 +HDE HBBA CBB HBBB 109.323 2.47 +HDE CAC CBC HBC 109.532 1.50 +HDE CAC CBC HBCA 109.532 1.50 +HDE CAC CBC HBCB 109.532 1.50 +HDE HBC CBC HBCA 109.323 2.47 +HDE HBC CBC HBCB 109.323 2.47 +HDE HBCA CBC HBCB 109.323 2.47 +HDE CAD CBD CGD 114.716 3.00 +HDE CAD CBD HBD 108.790 1.50 +HDE CAD CBD HBDA 108.790 1.50 +HDE CGD CBD HBD 108.586 1.50 +HDE CGD CBD HBDA 108.586 1.50 +HDE HBD CBD HBDA 107.505 1.50 +HDE O1A CGA O2A 120.972 1.50 +HDE O1A CGA CBA 109.991 1.50 +HDE O2A CGA CBA 129.036 1.50 +HDE O1D CGD O2D 124.063 1.82 +HDE O1D CGD CBD 117.968 3.00 +HDE O2D CGD CBD 117.968 3.00 +HDE C1A CHA C4D 125.934 3.00 +HDE C1A CHA HHA 117.413 2.75 +HDE C4D CHA HHA 116.653 3.00 +HDE C1B CHB C4A 126.181 3.00 +HDE C1B CHB HHB 116.900 3.00 +HDE C4A CHB HHB 116.920 1.50 +HDE C1C CHC C4B 124.237 3.00 +HDE C1C CHC HHC 117.882 3.00 +HDE C4B CHC HHC 117.882 3.00 +HDE C1D CHD C4C 124.237 3.00 +HDE C1D CHD HHD 117.882 3.00 +HDE C4C CHD HHD 117.882 3.00 +HDE C3A CMA HMA 109.432 1.50 +HDE C3A CMA HMAA 109.432 1.50 +HDE C3A CMA HMAB 109.432 1.50 +HDE HMA CMA HMAA 109.486 1.50 +HDE HMA CMA HMAB 109.486 1.50 +HDE HMAA CMA HMAB 109.486 1.50 +HDE C2B CMB HMB 109.572 1.50 +HDE C2B CMB HMBA 109.572 1.50 +HDE C2B CMB HMBB 109.572 1.50 +HDE HMB CMB HMBA 109.322 1.87 +HDE HMB CMB HMBB 109.322 1.87 +HDE HMBA CMB HMBB 109.322 1.87 +HDE C2C CMC HMC 109.572 1.50 +HDE C2C CMC HMCA 109.572 1.50 +HDE C2C CMC HMCB 109.572 1.50 +HDE HMC CMC HMCA 109.322 1.87 +HDE HMC CMC HMCB 109.322 1.87 +HDE HMCA CMC HMCB 109.322 1.87 +HDE C2D CMD HMD 109.572 1.50 +HDE C2D CMD HMDA 109.572 1.50 +HDE C2D CMD HMDB 109.572 1.50 +HDE HMD CMD HMDA 109.322 1.87 +HDE HMD CMD HMDB 109.322 1.87 +HDE HMDA CMD HMDB 109.322 1.87 +HDE C3A ONA HONA 108.983 3.00 +HDE NA FE NC 180.0 7.53 +HDE NA FE ND 90.02 6.22 +HDE NA FE NB 90.02 6.22 +HDE NC FE ND 90.02 6.22 +HDE NC FE NB 90.02 6.22 +HDE ND FE NB 180.0 7.53 loop_ _chem_comp_tor.comp_id @@ -456,68 +463,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HDE sp2_sp2_45 C3A C4A NA C1A 0.000 5.0 1 -HDE sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -HDE sp3_sp3_2 C1A C2A C3A CMA 180.000 10.0 3 -HDE sp3_sp3_16 C1A C2A CAA CBA 180.000 10.0 3 -HDE const_sp2_sp2_9 C1B C2B C3B C4B 0.000 0.0 1 -HDE const_12 CMB C2B C3B CAB 0.000 0.0 1 -HDE sp2_sp3_19 C1B C2B CMB HMB 150.000 20.0 6 -HDE const_23 C1C C2C C3C C4C 0.000 0.0 1 -HDE const_26 CMC C2C C3C CAC 0.000 0.0 1 -HDE sp2_sp3_25 C1C C2C CMC HMC 150.000 20.0 6 -HDE const_37 C1D C2D C3D C4D 0.000 0.0 1 -HDE const_40 CMD C2D C3D CAD 0.000 0.0 1 -HDE sp2_sp3_31 C1D C2D CMD HMD 150.000 20.0 6 -HDE sp2_sp3_11 CHB C4A C3A CMA -60.000 20.0 6 -HDE sp3_sp3_37 ONA C3A CMA HMA -60.000 10.0 3 -HDE sp3_sp3_42 CMA C3A ONA HONA -60.000 10.0 3 -HDE const_13 C2B C3B C4B NB 0.000 0.0 1 -HDE const_16 CAB C3B C4B CHC 0.000 0.0 1 -HDE sp2_sp3_38 C2B C3B CAB CBB -90.000 20.0 6 -HDE const_27 C2C C3C C4C NC 0.000 0.0 1 -HDE const_30 CAC C3C C4C CHD 0.000 0.0 1 -HDE sp2_sp3_44 C2C C3C CAC CBC -90.000 20.0 6 -HDE const_41 C2D C3D C4D ND 0.000 0.0 1 -HDE const_44 CAD C3D C4D CHA 0.000 0.0 1 -HDE sp2_sp3_50 C2D C3D CAD CBD -90.000 20.0 6 -HDE const_47 C3B C4B NB C1B 0.000 0.0 1 -HDE const_sp2_sp2_3 C2B C1B NB C4B 0.000 0.0 1 -HDE sp2_sp2_71 C3A C4A CHB C1B 180.000 5.0 2 -HDE sp2_sp2_74 NA C4A CHB HHB 180.000 5.0 2 -HDE sp2_sp2_75 C3B C4B CHC C1C 180.000 5.0 2 -HDE sp2_sp2_78 NB C4B CHC HHC 180.000 5.0 2 -HDE sp2_sp2_79 C3C C4C CHD C1D 180.000 5.0 2 -HDE sp2_sp2_82 NC C4C CHD HHD 180.000 5.0 2 -HDE sp2_sp2_83 C3D C4D CHA C1A 180.000 5.0 2 -HDE sp2_sp2_86 ND C4D CHA HHA 180.000 5.0 2 -HDE sp3_sp3_22 C2A CAA CBA CGA 60.000 10.0 3 -HDE sp3_sp3_43 C3B CAB CBB HBB 180.000 10.0 3 -HDE sp3_sp3_52 C3C CAC CBC HBC 180.000 10.0 3 -HDE sp3_sp3_61 C3D CAD CBD CGD 180.000 10.0 3 -HDE sp2_sp3_16 O2A CGA CBA CAA 180.000 20.0 6 -HDE const_49 C3C C4C NC C1C 0.000 0.0 1 -HDE const_17 C2C C1C NC C4C 0.000 0.0 1 -HDE sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 -HDE const_51 C3D C4D ND C1D 0.000 0.0 1 -HDE const_31 C2D C1D ND C4D 0.000 0.0 1 -HDE sp2_sp3_5 CHA C1A C2A O1A -60.000 20.0 6 -HDE sp2_sp2_53 C2A C1A CHA C4D 180.000 5.0 2 -HDE sp2_sp2_56 NA C1A CHA HHA 180.000 5.0 2 -HDE sp3_sp3_11 C1A C2A O1A CGA 180.000 20.0 3 -HDE sp2_sp2_57 CBA CGA O1A C2A 0.000 5.0 1 -HDE const_sp2_sp2_5 NB C1B C2B C3B 0.000 0.0 1 -HDE const_sp2_sp2_8 CHB C1B C2B CMB 0.000 0.0 1 -HDE sp2_sp2_59 C2B C1B CHB C4A 180.000 5.0 2 -HDE sp2_sp2_62 NB C1B CHB HHB 180.000 5.0 2 -HDE const_19 NC C1C C2C C3C 0.000 0.0 1 -HDE const_22 CHC C1C C2C CMC 0.000 0.0 1 -HDE sp2_sp2_63 C2C C1C CHC C4B 180.000 5.0 2 -HDE sp2_sp2_66 NC C1C CHC HHC 180.000 5.0 2 -HDE const_33 ND C1D C2D C3D 0.000 0.0 1 -HDE const_36 CHD C1D C2D CMD 0.000 0.0 1 -HDE sp2_sp2_67 C2D C1D CHD C4C 180.000 5.0 2 -HDE sp2_sp2_70 ND C1D CHD HHD 180.000 5.0 2 +HDE sp2_sp2_1 CHB C4A NA C1A 180.000 5.0 1 +HDE sp2_sp2_2 CHA C1A NA C4A 180.000 5.0 1 +HDE sp3_sp3_1 C1A C2A C3A CMA 180.000 10.0 3 +HDE sp3_sp3_2 C1A C2A CAA CBA 180.000 10.0 3 +HDE const_0 CMB C2B C3B CAB 0.000 0.0 1 +HDE sp2_sp3_1 C1B C2B CMB HMB 150.000 20.0 6 +HDE const_1 CMC C2C C3C CAC 0.000 0.0 1 +HDE sp2_sp3_2 C1C C2C CMC HMC 150.000 20.0 6 +HDE const_2 CMD C2D C3D CAD 0.000 0.0 1 +HDE sp2_sp3_3 C1D C2D CMD HMD 150.000 20.0 6 +HDE sp2_sp3_4 CHB C4A C3A CMA -60.000 20.0 6 +HDE sp3_sp3_3 ONA C3A CMA HMA -60.000 10.0 3 +HDE sp3_sp3_4 CMA C3A ONA HONA -60.000 10.0 3 +HDE const_3 CAB C3B C4B CHC 0.000 0.0 1 +HDE sp2_sp3_5 C2B C3B CAB CBB -90.000 20.0 6 +HDE const_4 CAC C3C C4C CHD 0.000 0.0 1 +HDE sp2_sp3_6 C2C C3C CAC CBC -90.000 20.0 6 +HDE const_5 CAD C3D C4D CHA 0.000 0.0 1 +HDE sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +HDE const_6 CHC C4B NB C1B 180.000 0.0 1 +HDE const_7 CHB C1B NB C4B 180.000 0.0 1 +HDE sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +HDE sp2_sp2_4 NB C4B CHC C1C 0.000 5.0 2 +HDE sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +HDE sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +HDE sp3_sp3_5 C2A CAA CBA CGA 60.000 10.0 3 +HDE sp3_sp3_6 C3B CAB CBB HBB 180.000 10.0 3 +HDE sp3_sp3_7 C3C CAC CBC HBC 180.000 10.0 3 +HDE sp3_sp3_8 C3D CAD CBD CGD 180.000 10.0 3 +HDE sp2_sp3_8 O2A CGA CBA CAA 180.000 20.0 6 +HDE const_8 CHD C4C NC C1C 180.000 0.0 1 +HDE const_9 CHC C1C NC C4C 180.000 0.0 1 +HDE sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +HDE const_10 CHA C4D ND C1D 180.000 0.0 1 +HDE const_11 CHD C1D ND C4D 180.000 0.0 1 +HDE sp2_sp3_10 CHA C1A C2A O1A -60.000 20.0 6 +HDE sp2_sp2_7 NA C1A CHA C4D 0.000 5.0 2 +HDE sp2_sp3_11 C1A C2A O1A CGA 180.000 20.0 3 +HDE sp2_sp2_8 O2A CGA O1A C2A 180.000 5.0 1 +HDE const_12 CHB C1B C2B CMB 0.000 0.0 1 +HDE sp2_sp2_9 NB C1B CHB C4A 0.000 5.0 2 +HDE const_13 CHC C1C C2C CMC 0.000 0.0 1 +HDE sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +HDE const_14 CHD C1D C2D CMD 0.000 0.0 1 +HDE sp2_sp2_11 ND C1D CHD C4C 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -535,6 +525,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HDE plan-12 FE 0.060 +HDE plan-12 NA 0.060 +HDE plan-12 C1A 0.060 +HDE plan-12 C4A 0.060 +HDE plan-13 FE 0.060 +HDE plan-13 NB 0.060 +HDE plan-13 C1B 0.060 +HDE plan-13 C4B 0.060 +HDE plan-14 FE 0.060 +HDE plan-14 NC 0.060 +HDE plan-14 C1C 0.060 +HDE plan-14 C4C 0.060 +HDE plan-15 FE 0.060 +HDE plan-15 ND 0.060 +HDE plan-15 C1D 0.060 +HDE plan-15 C4D 0.060 HDE plan-1 C1B 0.020 HDE plan-1 C2B 0.020 HDE plan-1 C3B 0.020 @@ -631,14 +637,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HDE acedrg 290 "dictionary generator" -HDE acedrg_database 12 "data source" -HDE rdkit 2019.09.1 "Chemoinformatics tool" -HDE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HDE servalcat 0.4.62 'optimization tool' +HDE acedrg 311 'dictionary generator' +HDE 'acedrg_database' 12 'data source' +HDE rdkit 2019.09.1 'Chemoinformatics tool' +HDE servalcat 0.4.93 'optimization tool' +HDE metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HDM.cif b/h/HDM.cif index ab610f4322..53005238f6 100644 --- a/h/HDM.cif +++ b/h/HDM.cif @@ -20,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HDM FE FE FE FE 4.00 -9.560 -1.249 4.316 -HDM NA NA N NRD5 -1 -10.489 -0.619 6.075 -HDM C1A C1A C CR5 0 -11.735 -0.964 6.493 -HDM C2A C2A C CR5 0 -12.078 -0.200 7.591 -HDM CAA CAA C CH2 0 -13.379 -0.262 8.351 -HDM CBA CBA C CH2 0 -13.405 -1.300 9.470 -HDM CGA CGA C C 0 -14.691 -1.313 10.248 -HDM O1A O1A O O 0 -14.937 -0.586 11.185 -HDM O2A O2A O O 0 -15.543 -2.245 9.764 -HDM CSA CSA C CH3 0 -16.844 -2.422 10.383 -HDM C3A C3A C CR5 0 -11.013 0.610 7.866 -HDM CMA CMA C CH3 0 -10.935 1.616 8.986 -HDM C4A C4A C CR5 0 -10.043 0.342 6.928 -HDM CHB CHB C C1 0 -8.780 0.937 6.811 -HDM C1B C1B C CR5 0 -7.771 0.756 5.853 -HDM NB NB N NRD5 -1 -7.934 -0.014 4.748 -HDM C2B C2B C CR5 0 -6.484 1.295 5.875 -HDM CMB CMB C CH3 0 -5.906 2.182 6.945 -HDM C3B C3B C CR5 0 -5.803 0.836 4.717 -HDM CAB CAB C C1 0 -4.416 1.116 4.228 -HDM CBB CBB C C2 0 -3.454 1.947 4.572 -HDM C4B C4B C CR5 0 -6.738 0.053 4.041 -HDM CHC CHC C C1 0 -6.563 -0.634 2.816 -HDM C1C C1C C CR5 0 -7.393 -1.531 2.126 -HDM NC NC N NRD5 -1 -8.614 -1.909 2.578 -HDM C2C C2C C CR5 0 -7.116 -2.161 0.911 -HDM CMC CMC C CH3 0 -5.860 -2.014 0.095 -HDM C3C C3C C CR5 0 -8.223 -2.991 0.592 -HDM CAC CAC C C1 0 -8.472 -3.873 -0.592 -HDM CBC CBC C C2 0 -7.888 -4.060 -1.757 -HDM C4C C4C C CR5 0 -9.129 -2.791 1.634 -HDM CHD CHD C C1 0 -10.402 -3.391 1.792 -HDM C1D C1D C CR5 0 -11.339 -3.309 2.831 -HDM ND ND N NRD5 -1 -11.209 -2.452 3.879 -HDM C2D C2D C CR5 0 -12.476 -4.068 2.995 -HDM CMD CMD C CH3 0 -12.991 -5.144 2.071 -HDM C3D C3D C CR5 0 -13.079 -3.650 4.148 -HDM C4D C4D C CR5 0 -12.289 -2.650 4.681 -HDM CHA CHA C C1 0 -12.519 -1.934 5.860 -HDM CAD CAD C CH2 0 -14.362 -4.178 4.743 -HDM CBD CBD C CH2 0 -15.628 -3.370 4.464 -HDM CGD CGD C C 0 -15.927 -3.149 2.999 -HDM O1D O1D O O 0 -16.273 -4.040 2.264 -HDM O2D O2D O O 0 -15.797 -1.855 2.513 -HDM CSD CSD C CH3 0 -15.446 -0.630 3.223 -HDM HP71 HP71 H H 0 -14.111 -0.459 7.726 -HDM HP72 HP72 H H 0 -13.581 0.619 8.736 -HDM HP73 HP73 H H 0 -12.659 -1.117 10.087 -HDM HP74 HP74 H H 0 -13.252 -2.191 9.079 -HDM HSA1 HSA1 H H 0 -16.727 -2.628 11.325 -HDM HSA2 HSA2 H H 0 -17.312 -3.153 9.948 -HDM HSA3 HSA3 H H 0 -17.360 -1.605 10.291 -HDM HM81 HM81 H H 0 -10.015 1.720 9.277 -HDM HM82 HM82 H H 0 -11.463 1.315 9.743 -HDM HM83 HM83 H H 0 -11.274 2.472 8.678 -HDM HDM HDM H H 0 -8.583 1.580 7.475 -HDM HM11 HM11 H H 0 -4.961 1.994 7.050 -HDM HM12 HM12 H H 0 -6.349 2.018 7.792 -HDM HM13 HM13 H H 0 -6.023 3.113 6.695 -HDM HV2A HV2A H H 0 -4.127 0.567 3.516 -HDM HV2C HV2C H H 0 -2.626 1.915 4.120 -HDM HV2T HV2T H H 0 -3.593 2.587 5.248 -HDM HAM HAM H H 0 -5.755 -0.426 2.374 -HDM HM31 HM31 H H 0 -5.667 -2.848 -0.361 -HDM HM32 HM32 H H 0 -5.109 -1.798 0.669 -HDM HM33 HM33 H H 0 -5.978 -1.308 -0.561 -HDM HV4A HV4A H H 0 -9.205 -4.461 -0.502 -HDM HV4C HV4C H H 0 -8.219 -4.719 -2.345 -HDM HV4T HV4T H H 0 -7.159 -3.525 -2.020 -HDM HBM HBM H H 0 -10.687 -3.901 1.050 -HDM HM51 HM51 H H 0 -13.355 -5.880 2.588 -HDM HM52 HM52 H H 0 -12.271 -5.485 1.519 -HDM HM53 HM53 H H 0 -13.685 -4.777 1.501 -HDM HGM HGM H H 0 -13.328 -2.145 6.303 -HDM HP61 HP61 H H 0 -14.253 -4.244 5.717 -HDM HP62 HP62 H H 0 -14.512 -5.099 4.440 -HDM HP63 HP63 H H 0 -15.558 -2.512 4.936 -HDM HP64 HP64 H H 0 -16.389 -3.851 4.863 -HDM HSD1 HSD1 H H 0 -16.109 -0.446 3.908 -HDM HSD2 HSD2 H H 0 -15.433 0.110 2.594 -HDM HSD3 HSD3 H H 0 -14.563 -0.720 3.618 +HDM FE FE FE FE 4.00 -9.433 -1.193 4.358 +HDM NA NA N NRD5 -1 -10.407 -0.631 6.089 +HDM C1A C1A C CR5 0 -11.689 -0.927 6.436 +HDM C2A C2A C CR5 0 -12.010 -0.291 7.621 +HDM CAA CAA C CH2 0 -13.333 -0.353 8.344 +HDM CBA CBA C CH2 0 -13.455 -1.512 9.331 +HDM CGA CGA C C 0 -14.830 -1.668 9.919 +HDM O1A O1A O O 0 -15.327 -0.908 10.723 +HDM O2A O2A O O 0 -15.445 -2.774 9.439 +HDM CSA CSA C CH3 0 -16.781 -3.111 9.895 +HDM C3A C3A C CR5 0 -10.900 0.395 8.018 +HDM CMA CMA C CH3 0 -10.785 1.243 9.260 +HDM C4A C4A C CR5 0 -9.923 0.173 7.075 +HDM CHB CHB C C1 0 -8.628 0.695 7.063 +HDM C1B C1B C CR5 0 -7.632 0.616 6.085 +HDM NB NB N NRD5 -1 -7.792 -0.067 4.919 +HDM C2B C2B C CR5 0 -6.371 1.209 6.123 +HDM CMB CMB C CH3 0 -5.792 2.048 7.232 +HDM C3B C3B C CR5 0 -5.693 0.876 4.930 +HDM CAB CAB C C1 0 -4.309 1.349 4.612 +HDM CBB CBB C C2 0 -3.442 1.085 3.659 +HDM C4B C4B C CR5 0 -6.606 0.106 4.208 +HDM CHC CHC C C1 0 -6.432 -0.480 2.943 +HDM C1C C1C C CR5 0 -7.235 -1.361 2.212 +HDM NC NC N NRD5 -1 -8.465 -1.759 2.626 +HDM C2C C2C C CR5 0 -6.913 -1.961 0.993 +HDM CMC CMC C CH3 0 -5.632 -1.784 0.223 +HDM C3C C3C C CR5 0 -7.996 -2.792 0.620 +HDM CAC CAC C C1 0 -8.201 -3.644 -0.596 +HDM CBC CBC C C2 0 -7.586 -3.785 -1.752 +HDM C4C C4C C CR5 0 -8.930 -2.630 1.644 +HDM CHD CHD C C1 0 -10.201 -3.233 1.735 +HDM C1D C1D C CR5 0 -11.211 -3.091 2.688 +HDM ND ND N NRD5 -1 -11.080 -2.308 3.797 +HDM C2D C2D C CR5 0 -12.458 -3.673 2.672 +HDM CMD CMD C CH3 0 -13.020 -4.599 1.622 +HDM C3D C3D C CR5 0 -13.114 -3.253 3.792 +HDM C4D C4D C CR5 0 -12.259 -2.409 4.472 +HDM CHA CHA C C1 0 -12.517 -1.750 5.675 +HDM CAD CAD C CH2 0 -14.521 -3.619 4.199 +HDM CBD CBD C CH2 0 -15.587 -2.637 3.714 +HDM CGD CGD C C 0 -16.915 -3.259 3.343 +HDM O1D O1D O O 0 -17.017 -4.167 2.552 +HDM O2D O2D O O 0 -18.051 -2.722 3.929 +HDM CSD CSD C CH3 0 -18.183 -1.569 4.814 +HDM HP71 HP71 H H 0 -14.061 -0.423 7.689 +HDM HP72 HP72 H H 0 -13.486 0.487 8.828 +HDM HP73 HP73 H H 0 -12.810 -1.371 10.062 +HDM HP74 HP74 H H 0 -13.201 -2.345 8.872 +HDM HSA1 HSA1 H H 0 -16.779 -3.202 10.862 +HDM HSA2 HSA2 H H 0 -17.057 -3.951 9.492 +HDM HSA3 HSA3 H H 0 -17.398 -2.408 9.635 +HDM HM81 HM81 H H 0 -9.873 1.232 9.588 +HDM HM82 HM82 H H 0 -11.366 0.898 9.956 +HDM HM83 HM83 H H 0 -11.040 2.157 9.053 +HDM HDM HDM H H 0 -8.385 1.168 7.844 +HDM HM11 HM11 H H 0 -4.858 1.820 7.366 +HDM HM12 HM12 H H 0 -6.268 1.888 8.061 +HDM HM13 HM13 H H 0 -5.862 2.988 6.999 +HDM HV2A HV2A H H 0 -3.958 1.997 5.202 +HDM HV2C HV2C H H 0 -2.614 1.536 3.644 +HDM HV2T HV2T H H 0 -3.632 0.434 3.006 +HDM HAM HAM H H 0 -5.663 -0.176 2.489 +HDM HM31 HM31 H H 0 -5.417 -2.605 -0.247 +HDM HM32 HM32 H H 0 -4.903 -1.576 0.827 +HDM HM33 HM33 H H 0 -5.735 -1.063 -0.419 +HDM HV4A HV4A H H 0 -8.926 -4.245 -0.543 +HDM HV4C HV4C H H 0 -7.892 -4.430 -2.368 +HDM HV4T HV4T H H 0 -6.859 -3.231 -1.979 +HDM HBM HBM H H 0 -10.398 -3.836 1.035 +HDM HM51 HM51 H H 0 -13.557 -5.291 2.039 +HDM HM52 HM52 H H 0 -12.302 -5.026 1.130 +HDM HM53 HM53 H H 0 -13.573 -4.092 1.005 +HDM HGM HGM H H 0 -13.385 -1.880 6.026 +HDM HP61 HP61 H H 0 -14.571 -3.674 5.179 +HDM HP62 HP62 H H 0 -14.739 -4.518 3.872 +HDM HP63 HP63 H H 0 -15.237 -2.164 2.923 +HDM HP64 HP64 H H 0 -15.712 -1.962 4.416 +HDM HSD1 HSD1 H H 0 -17.720 -1.743 5.650 +HDM HSD2 HSD2 H H 0 -19.124 -1.418 5.003 +HDM HSD3 HSD3 H H 0 -17.820 -0.779 4.382 loop_ _chem_comp_tree.comp_id @@ -293,10 +293,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HDM FE NA SING n 2.030 0.04 2.030 0.04 -HDM FE NB SING n 2.030 0.04 2.030 0.04 -HDM FE NC SING n 2.030 0.04 2.030 0.04 -HDM FE ND SING n 2.030 0.04 2.030 0.04 +HDM FE NA SINGLE n 1.97 0.04 1.97 0.04 +HDM FE NB SINGLE n 1.97 0.04 1.97 0.04 +HDM FE NC SINGLE n 1.97 0.04 1.97 0.04 +HDM FE ND SINGLE n 1.97 0.04 1.97 0.04 HDM NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 HDM NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 HDM C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 @@ -541,6 +541,12 @@ HDM O2D CSD HSD3 109.391 1.50 HDM HSD1 CSD HSD2 109.526 2.98 HDM HSD1 CSD HSD3 109.526 2.98 HDM HSD2 CSD HSD3 109.526 2.98 +HDM ND FE NC 90.11 6.06 +HDM ND FE NB 180.0 9.34 +HDM ND FE NA 90.11 6.06 +HDM NC FE NB 90.11 6.06 +HDM NC FE NA 180.0 9.34 +HDM NB FE NA 90.11 6.06 loop_ _chem_comp_tor.comp_id @@ -604,6 +610,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HDM plan-15 FE 0.060 +HDM plan-15 NA 0.060 +HDM plan-15 C1A 0.060 +HDM plan-15 C4A 0.060 +HDM plan-16 FE 0.060 +HDM plan-16 NB 0.060 +HDM plan-16 C1B 0.060 +HDM plan-16 C4B 0.060 +HDM plan-17 FE 0.060 +HDM plan-17 NC 0.060 +HDM plan-17 C1C 0.060 +HDM plan-17 C4C 0.060 +HDM plan-18 FE 0.060 +HDM plan-18 ND 0.060 +HDM plan-18 C1D 0.060 +HDM plan-18 C4D 0.060 HDM plan-1 C1A 0.020 HDM plan-1 C2A 0.020 HDM plan-1 C3A 0.020 @@ -712,7 +734,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HDM acedrg 300 "dictionary generator" -HDM acedrg_database 12 "data source" -HDM rdkit 2019.09.1 "Chemoinformatics tool" -HDM servalcat 0.4.88 'optimization tool' +HDM acedrg 311 'dictionary generator' +HDM 'acedrg_database' 12 'data source' +HDM rdkit 2019.09.1 'Chemoinformatics tool' +HDM servalcat 0.4.93 'optimization tool' +HDM metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HE5.cif b/h/HE5.cif index b315ca2dc0..bf39aaef95 100644 --- a/h/HE5.cif +++ b/h/HE5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HE5 HE5 "ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER" NON-POLYMER 72 40 . data_comp_HE5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HE5 ZN ZN ZN ZN 2.00 10.781 -1.852 9.300 -HE5 O1A O1A O O 0 11.092 -8.420 8.384 -HE5 CGA CGA C C 0 11.967 -8.020 9.112 -HE5 O2A O2A O O 0 13.096 -7.416 8.579 -HE5 C40 C40 C CH3 0 14.290 -6.925 9.257 -HE5 CBA CBA C CH2 0 11.887 -8.128 10.617 -HE5 CAA CAA C CH2 0 10.891 -7.165 11.260 -HE5 C2A C2A C CR5 0 11.202 -5.693 11.142 -HE5 C1A C1A C CR5 0 10.743 -4.829 10.163 -HE5 CHA CHA C C1 0 9.916 -5.125 9.060 -HE5 C3A C3A C CR5 0 11.978 -4.959 11.999 -HE5 CMA CMA C CH3 0 12.678 -5.490 13.224 -HE5 C4A C4A C CR5 0 11.989 -3.664 11.540 -HE5 NA NA N NRD5 0 11.229 -3.587 10.412 -HE5 CHB CHB C C1 0 12.649 -2.548 12.089 -HE5 C1B C1B C CR5 0 12.631 -1.181 11.663 -HE5 C2B C2B C CR15 0 13.325 -0.154 12.278 -HE5 C3B C3B C CR5 0 13.044 0.984 11.583 -HE5 CAB CAB C CH3 0 13.612 2.332 11.936 -HE5 NB NB N NRD5 0 11.931 -0.693 10.609 -HE5 ND ND N NRD5 -1 9.557 -2.957 8.004 -HE5 C4D C4D C CR5 0 9.378 -4.300 8.053 -HE5 C4B C4B C CR5 0 12.183 0.646 10.555 -HE5 CHC CHC C C1 0 11.626 1.491 9.589 -HE5 C1C C1C C CR5 0 10.751 1.135 8.513 -HE5 C2C C2C C CR15 0 10.229 2.025 7.595 -HE5 C3C C3C C CR5 0 9.455 1.298 6.741 -HE5 CAC CAC C CH3 0 8.705 1.911 5.589 -HE5 NC NC N NRD5 -1 10.309 -0.123 8.238 -HE5 C4C C4C C CR5 0 9.506 -0.027 7.145 -HE5 CHD CHD C C1 0 8.866 -1.126 6.553 -HE5 C1D C1D C CR5 0 8.892 -2.492 6.909 -HE5 C2D C2D C CR5 0 8.299 -3.554 6.265 -HE5 CMD CMD C CH3 0 7.464 -3.505 5.010 -HE5 C3D C3D C CR5 0 8.594 -4.684 6.980 -HE5 CAD CAD C CH2 0 8.168 -6.094 6.656 -HE5 CBD CBD C CH2 0 6.941 -6.616 7.400 -HE5 CGD CGD C C 0 5.635 -6.013 6.937 -HE5 O1D O1D O O 0 5.124 -6.300 5.883 -HE5 O2D O2D O O 0 5.021 -5.102 7.784 -HE5 C41 C41 C CH3 0 5.434 -4.640 9.104 -HE5 H401 H401 H H 0 14.049 -6.220 9.880 -HE5 H402 H402 H H 0 14.906 -6.564 8.598 -HE5 H403 H403 H H 0 14.727 -7.657 9.723 -HE5 HBA1 HBA1 H H 0 12.769 -7.985 11.023 -HE5 HBA2 HBA2 H H 0 11.614 -9.046 10.846 -HE5 HAA1 HAA1 H H 0 10.804 -7.402 12.209 -HE5 HAA2 HAA2 H H 0 10.006 -7.337 10.872 -HE5 HHA HHA H H 0 9.681 -6.038 8.983 -HE5 HMA1 HMA1 H H 0 13.415 -4.908 13.467 -HE5 HMA2 HMA2 H H 0 13.031 -6.377 13.047 -HE5 HMA3 HMA3 H H 0 12.050 -5.536 13.963 -HE5 HHB HHB H H 0 13.185 -2.689 12.857 -HE5 H2B1 H2B1 H H 0 13.894 -0.215 13.038 -HE5 HAB1 HAB1 H H 0 13.803 2.829 11.124 -HE5 HAB2 HAB2 H H 0 14.432 2.217 12.443 -HE5 HAB3 HAB3 H H 0 12.969 2.825 12.471 -HE5 HHC HHC H H 0 11.842 2.413 9.631 -HE5 H2C H2C H H 0 10.373 2.965 7.552 -HE5 HAC1 HAC1 H H 0 8.719 1.304 4.831 -HE5 HAC2 HAC2 H H 0 9.124 2.750 5.337 -HE5 HAC3 HAC3 H H 0 7.785 2.076 5.852 -HE5 HHD HHD H H 0 8.343 -0.908 5.796 -HE5 HMD1 HMD1 H H 0 7.718 -4.230 4.415 -HE5 HMD2 HMD2 H H 0 7.601 -2.665 4.546 -HE5 HMD3 HMD3 H H 0 6.525 -3.594 5.241 -HE5 HAD1 HAD1 H H 0 8.918 -6.701 6.843 -HE5 HAD2 HAD2 H H 0 8.003 -6.177 5.693 -HE5 HBD1 HBD1 H H 0 7.070 -6.469 8.362 -HE5 HBD2 HBD2 H H 0 6.895 -7.590 7.266 -HE5 H411 H411 H H 0 5.463 -5.391 9.721 -HE5 H412 H412 H H 0 4.789 -3.993 9.432 -HE5 H413 H413 H H 0 6.305 -4.213 9.047 +HE5 ZN ZN ZN ZN 2.00 10.912 -1.618 8.802 +HE5 O1A O1A O O 0 13.887 -6.534 8.731 +HE5 CGA CGA C C 0 13.636 -7.296 9.631 +HE5 O2A O2A O O 0 14.657 -7.791 10.431 +HE5 C40 C40 C CH3 0 14.594 -8.739 11.539 +HE5 CBA CBA C CH2 0 12.227 -7.742 9.947 +HE5 CAA CAA C CH2 0 11.435 -6.853 10.907 +HE5 C2A C2A C CR5 0 11.632 -5.365 10.756 +HE5 C1A C1A C CR5 0 10.978 -4.542 9.856 +HE5 CHA CHA C C1 0 10.013 -4.905 8.897 +HE5 C3A C3A C CR5 0 12.487 -4.578 11.480 +HE5 CMA CMA C CH3 0 13.401 -5.039 12.586 +HE5 C4A C4A C CR5 0 12.345 -3.292 11.023 +HE5 NA NA N NRD5 1 11.425 -3.272 10.020 +HE5 CHB CHB C C1 0 13.019 -2.142 11.468 +HE5 C1B C1B C CR5 0 12.885 -0.790 11.025 +HE5 C2B C2B C CR15 0 13.601 0.277 11.534 +HE5 C3B C3B C CR5 0 13.192 1.385 10.855 +HE5 CAB CAB C CH3 0 13.734 2.764 11.118 +HE5 NB NB N NRD5 1 12.048 -0.360 10.049 +HE5 ND ND N NRD5 -1 9.409 -2.770 7.876 +HE5 C4D C4D C CR5 0 9.265 -4.115 7.998 +HE5 C4B C4B C CR5 0 12.229 0.988 9.946 +HE5 CHC CHC C C1 0 11.528 1.784 9.035 +HE5 C1C C1C C CR5 0 10.507 1.373 8.121 +HE5 C2C C2C C CR15 0 9.825 2.221 7.272 +HE5 C3C C3C C CR5 0 8.947 1.450 6.571 +HE5 CAC CAC C CH3 0 8.009 2.010 5.536 +HE5 NC NC N NRD5 -1 10.070 0.095 7.948 +HE5 C4C C4C C CR5 0 9.101 0.138 6.995 +HE5 CHD CHD C C1 0 8.404 -0.992 6.545 +HE5 C1D C1D C CR5 0 8.523 -2.346 6.930 +HE5 C2D C2D C CR5 0 7.827 -3.432 6.452 +HE5 CMD CMD C CH3 0 6.745 -3.432 5.402 +HE5 C3D C3D C CR5 0 8.282 -4.537 7.121 +HE5 CAD CAD C CH2 0 7.810 -5.958 6.940 +HE5 CBD CBD C CH2 0 6.754 -6.433 7.937 +HE5 CGD CGD C C 0 5.327 -6.281 7.460 +HE5 O1D O1D O O 0 4.891 -6.880 6.508 +HE5 O2D O2D O O 0 4.507 -5.420 8.175 +HE5 C41 C41 C CH3 0 4.798 -4.646 9.377 +HE5 H401 H401 H H 0 14.038 -8.378 12.249 +HE5 H402 H402 H H 0 15.489 -8.886 11.885 +HE5 H403 H403 H H 0 14.236 -9.586 11.226 +HE5 HBA1 HBA1 H H 0 12.237 -8.658 10.305 +HE5 HBA2 HBA2 H H 0 11.727 -7.782 9.100 +HE5 HAA1 HAA1 H H 0 11.653 -7.121 11.826 +HE5 HAA2 HAA2 H H 0 10.481 -7.057 10.794 +HE5 HHA HHA H H 0 9.849 -5.835 8.843 +HE5 HMA1 HMA1 H H 0 14.189 -4.474 12.624 +HE5 HMA2 HMA2 H H 0 13.684 -5.952 12.428 +HE5 HMA3 HMA3 H H 0 12.933 -4.992 13.436 +HE5 HHB HHB H H 0 13.658 -2.245 12.159 +HE5 H2B1 H2B1 H H 0 14.257 0.257 12.224 +HE5 HAB1 HAB1 H H 0 13.807 3.250 10.281 +HE5 HAB2 HAB2 H H 0 14.611 2.696 11.528 +HE5 HAB3 HAB3 H H 0 13.134 3.239 11.716 +HE5 HHC HHC H H 0 11.740 2.708 9.001 +HE5 H2C H2C H H 0 9.933 3.163 7.184 +HE5 HAC1 HAC1 H H 0 7.919 1.380 4.803 +HE5 HAC2 HAC2 H H 0 8.361 2.849 5.198 +HE5 HAC3 HAC3 H H 0 7.139 2.164 5.937 +HE5 HHD HHD H H 0 7.750 -0.808 5.886 +HE5 HMD1 HMD1 H H 0 6.878 -4.172 4.788 +HE5 HMD2 HMD2 H H 0 6.766 -2.605 4.897 +HE5 HMD3 HMD3 H H 0 5.878 -3.523 5.830 +HE5 HAD1 HAD1 H H 0 8.584 -6.560 7.003 +HE5 HAD2 HAD2 H H 0 7.461 -6.079 6.030 +HE5 HBD1 HBD1 H H 0 6.889 -5.954 8.783 +HE5 HBD2 HBD2 H H 0 6.917 -7.387 8.121 +HE5 H411 H411 H H 0 5.039 -5.245 10.103 +HE5 H412 H412 H H 0 4.006 -4.147 9.634 +HE5 H413 H413 H H 0 5.519 -4.020 9.199 loop_ _chem_comp_tree.comp_id @@ -272,10 +271,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HE5 NA ZN SING n 2.08 0.05 2.08 0.05 -HE5 NB ZN SING n 2.08 0.05 2.08 0.05 -HE5 ZN ND SING n 2.08 0.05 2.08 0.05 -HE5 ZN NC SING n 2.08 0.05 2.08 0.05 +HE5 NA ZN SINGLE n 2.08 0.05 2.08 0.05 +HE5 NB ZN SINGLE n 2.08 0.05 2.08 0.05 +HE5 ZN ND SINGLE n 2.08 0.05 2.08 0.05 +HE5 ZN NC SINGLE n 2.08 0.05 2.08 0.05 HE5 O1A CGA DOUBLE n 1.205 0.0181 1.205 0.0181 HE5 CGA O2A SINGLE n 1.333 0.0200 1.333 0.0200 HE5 CGA CBA SINGLE n 1.502 0.0100 1.502 0.0100 @@ -500,12 +499,12 @@ HE5 O2D C41 H413 109.391 1.50 HE5 H411 C41 H412 109.526 2.98 HE5 H411 C41 H413 109.526 2.98 HE5 H412 C41 H413 109.526 2.98 -HE5 ND ZN NB 180.0 5.0 -HE5 ND ZN NC 90.0 5.0 -HE5 ND ZN NA 90.0 5.0 -HE5 NB ZN NC 90.0 5.0 -HE5 NB ZN NA 90.0 5.0 -HE5 NC ZN NA 180.0 5.0 +HE5 ND ZN NB 159.23 7.01 +HE5 ND ZN NC 88.06 3.41 +HE5 ND ZN NA 88.06 3.41 +HE5 NB ZN NC 88.06 3.41 +HE5 NB ZN NA 88.06 3.41 +HE5 NC ZN NA 159.23 7.01 loop_ _chem_comp_tor.comp_id @@ -517,75 +516,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HE5 const_0 C3A C4A NA C1A 0.000 0.0 1 +HE5 const_0 CHB C4A NA C1A 180.000 0.0 1 HE5 sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 -HE5 sp2_sp2_2 NA C4A CHB HHB 180.000 5.0 2 -HE5 sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 -HE5 sp2_sp2_4 NB C1B CHB HHB 180.000 5.0 2 -HE5 const_1 NB C1B C2B C3B 0.000 0.0 1 -HE5 const_2 CHB C1B C2B H2B1 0.000 0.0 1 -HE5 const_3 C2B C1B NB C4B 0.000 0.0 1 -HE5 const_4 C1B C2B C3B C4B 0.000 0.0 1 -HE5 const_5 H2B1 C2B C3B CAB 0.000 0.0 1 +HE5 sp2_sp2_2 NB C1B CHB C4A 0.000 5.0 2 +HE5 const_1 CHB C1B C2B C3B 180.000 0.0 1 +HE5 const_2 CHB C1B NB C4B 180.000 0.0 1 +HE5 const_3 C1B C2B C3B CAB 180.000 0.0 1 HE5 sp2_sp3_1 C2B C3B CAB HAB1 150.000 20.0 6 -HE5 const_6 C2B C3B C4B NB 0.000 0.0 1 -HE5 const_7 CAB C3B C4B CHC 0.000 0.0 1 -HE5 const_8 C3B C4B NB C1B 0.000 0.0 1 -HE5 const_9 C3D C4D ND C1D 0.000 0.0 1 -HE5 const_10 C2D C1D ND C4D 0.000 0.0 1 -HE5 sp2_sp2_5 O1A CGA O2A C40 180.000 5.0 2 +HE5 const_4 CAB C3B C4B CHC 0.000 0.0 1 +HE5 const_5 CHC C4B NB C1B 180.000 0.0 1 +HE5 const_6 CHA C4D ND C1D 180.000 0.0 1 +HE5 const_7 CHD C1D ND C4D 180.000 0.0 1 +HE5 sp2_sp2_3 O1A CGA O2A C40 180.000 5.0 2 HE5 sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 -HE5 const_11 C2D C3D C4D ND 0.000 0.0 1 -HE5 const_12 CAD C3D C4D CHA 0.000 0.0 1 -HE5 sp2_sp2_6 C3B C4B CHC C1C 180.000 5.0 2 -HE5 sp2_sp2_7 NB C4B CHC HHC 180.000 5.0 2 -HE5 sp2_sp2_8 C2C C1C CHC C4B 180.000 5.0 2 -HE5 sp2_sp2_9 NC C1C CHC HHC 180.000 5.0 2 -HE5 const_13 NC C1C C2C C3C 0.000 0.0 1 -HE5 const_14 CHC C1C C2C H2C 0.000 0.0 1 -HE5 const_15 C2C C1C NC C4C 0.000 0.0 1 -HE5 const_16 C1C C2C C3C C4C 0.000 0.0 1 -HE5 const_17 H2C C2C C3C CAC 0.000 0.0 1 +HE5 const_8 CAD C3D C4D CHA 0.000 0.0 1 +HE5 sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +HE5 sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +HE5 const_9 CHC C1C C2C C3C 180.000 0.0 1 +HE5 const_10 CHC C1C NC C4C 180.000 0.0 1 +HE5 const_11 C1C C2C C3C CAC 180.000 0.0 1 HE5 sp2_sp3_3 C2C C3C CAC HAC1 150.000 20.0 6 -HE5 const_18 C2C C3C C4C NC 0.000 0.0 1 -HE5 const_19 CAC C3C C4C CHD 0.000 0.0 1 -HE5 const_20 C3C C4C NC C1C 0.000 0.0 1 -HE5 sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 -HE5 sp2_sp2_11 NC C4C CHD HHD 180.000 5.0 2 -HE5 sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 -HE5 sp2_sp2_13 ND C1D CHD HHD 180.000 5.0 2 +HE5 const_12 CAC C3C C4C CHD 0.000 0.0 1 +HE5 const_13 CHD C4C NC C1C 180.000 0.0 1 +HE5 sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +HE5 sp2_sp2_7 ND C1D CHD C4C 0.000 5.0 2 HE5 sp2_sp3_4 H401 C40 O2A CGA -60.000 20.0 3 -HE5 const_21 ND C1D C2D C3D 0.000 0.0 1 -HE5 const_22 CHD C1D C2D CMD 0.000 0.0 1 +HE5 const_14 CHD C1D C2D CMD 0.000 0.0 1 HE5 sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 -HE5 const_23 C1D C2D C3D C4D 0.000 0.0 1 -HE5 const_24 CMD C2D C3D CAD 0.000 0.0 1 +HE5 const_15 CMD C2D C3D CAD 0.000 0.0 1 HE5 sp2_sp3_6 C4D C3D CAD CBD -90.000 20.0 6 HE5 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 HE5 sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 -HE5 sp2_sp2_14 CBD CGD O2D C41 180.000 5.0 2 +HE5 sp2_sp2_8 CBD CGD O2D C41 180.000 5.0 2 HE5 sp2_sp3_8 H411 C41 O2D CGD -60.000 20.0 3 HE5 sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 HE5 sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 -HE5 const_25 NA C1A C2A C3A 0.000 0.0 1 -HE5 const_26 CHA C1A C2A CAA 0.000 0.0 1 -HE5 const_27 C1A C2A C3A C4A 0.000 0.0 1 -HE5 const_28 CAA C2A C3A CMA 0.000 0.0 1 -HE5 const_29 C2A C1A NA C4A 0.000 0.0 1 -HE5 sp2_sp2_15 C2A C1A CHA C4D 180.000 5.0 2 -HE5 sp2_sp2_16 NA C1A CHA HHA 180.000 5.0 2 -HE5 sp2_sp2_17 C3D C4D CHA C1A 180.000 5.0 2 -HE5 sp2_sp2_18 ND C4D CHA HHA 180.000 5.0 2 +HE5 const_16 CHA C1A C2A CAA 0.000 0.0 1 +HE5 const_17 CAA C2A C3A CMA 0.000 0.0 1 +HE5 const_18 CHA C1A NA C4A 180.000 0.0 1 +HE5 sp2_sp2_9 C2A C1A CHA C4D 180.000 5.0 2 +HE5 sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 HE5 sp2_sp3_10 C2A C3A CMA HMA1 150.000 20.0 6 -HE5 const_30 C2A C3A C4A NA 0.000 0.0 1 -HE5 const_31 CMA C3A C4A CHB 0.000 0.0 1 +HE5 const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -HE5 plan-4 ZN 0.020 +HE5 plan-11 ZN 0.060 +HE5 plan-11 NA 0.060 +HE5 plan-11 C1A 0.060 +HE5 plan-11 C4A 0.060 +HE5 plan-12 ZN 0.060 +HE5 plan-12 NB 0.060 +HE5 plan-12 C1B 0.060 +HE5 plan-12 C4B 0.060 +HE5 plan-13 ZN 0.060 +HE5 plan-13 ND 0.060 +HE5 plan-13 C1D 0.060 +HE5 plan-13 C4D 0.060 +HE5 plan-14 ZN 0.060 +HE5 plan-14 NC 0.060 +HE5 plan-14 C1C 0.060 +HE5 plan-14 C4C 0.060 HE5 plan-1 C1A 0.020 HE5 plan-1 C2A 0.020 HE5 plan-1 C3A 0.020 @@ -678,8 +672,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HE5 acedrg 292 'dictionary generator' +HE5 acedrg 311 'dictionary generator' HE5 'acedrg_database' 12 'data source' HE5 rdkit 2019.09.1 'Chemoinformatics tool' -HE5 servalcat 0.4.69 'optimization tool' -HE5 metalCoord 0.1.19 'metal coordination analysis' +HE5 servalcat 0.4.93 'optimization tool' +HE5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HE6.cif b/h/HE6.cif index f7cffec674..4d9db6fa6c 100644 --- a/h/HE6.cif +++ b/h/HE6.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HE6 HE6 6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHYLHEMIN NON-POLYMER 58 36 . data_comp_HE6 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,65 +20,65 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HE6 FE FE FE FE 2.00 25.042 24.724 5.936 -HE6 NA NA N NRD5 -1 25.959 26.436 6.528 -HE6 NB NB N NRD5 0 25.797 23.787 7.571 -HE6 NC NC N NRD5 -1 24.106 23.023 5.341 -HE6 ND ND N NRD5 0 24.310 25.672 4.299 -HE6 C1A C1A C CR5 0 26.936 26.569 7.472 -HE6 CHA CHA C C1 0 27.393 25.487 8.229 -HE6 C4D C4D C CR5 0 23.705 25.105 3.216 -HE6 C1B C1B C CR5 0 25.379 22.585 8.057 -HE6 CHB CHB C C1 0 24.411 21.807 7.412 -HE6 C4A C4A C CR5 0 25.727 27.709 6.017 -HE6 C1C C1C C CR5 0 23.594 22.757 4.104 -HE6 CHC CHC C C1 0 23.545 23.723 3.089 -HE6 C4B C4B C CR5 0 26.769 24.246 8.410 -HE6 C1D C1D C CR5 0 24.255 27.050 4.108 -HE6 CHD CHD C C1 0 24.817 27.984 4.988 -HE6 C4C C4C C CR5 0 23.956 21.897 6.091 -HE6 C2A C2A C CR5 0 27.323 27.903 7.570 -HE6 CMA CMA C CH3 0 28.356 28.492 8.489 -HE6 C3A C3A C CR5 0 26.564 28.631 6.627 -HE6 CAA CAA C C 0 26.670 30.095 6.389 -HE6 O1A O1A O O 0 26.051 30.862 7.162 -HE6 O2A O2A O OC -1 27.371 30.484 5.428 -HE6 C2B C2B C CR5 0 26.092 22.286 9.192 -HE6 CMB CMB C CH3 0 25.971 21.061 10.061 -HE6 C3B C3B C CR5 0 26.946 23.347 9.431 -HE6 CNB CNB C CH3 0 27.904 23.443 10.589 -HE6 C2C C2C C CR5 0 23.133 21.465 4.077 -HE6 CMC CMC C CH3 0 22.480 20.739 2.927 -HE6 C3C C3C C CR5 0 23.370 20.920 5.325 -HE6 CNC CNC C CH3 0 23.033 19.507 5.729 -HE6 C2D C2D C CR5 0 23.616 27.342 2.912 -HE6 CMD CMD C CH3 0 22.512 25.919 1.056 -HE6 C3D C3D C CR5 0 23.245 26.099 2.356 -HE6 CAD CAD C C 0 23.335 28.668 2.300 -HE6 O1D O1D O O 0 22.423 29.364 2.801 -HE6 O2D O2D O OC -1 24.026 29.018 1.317 -HE6 HHA HHA H H 0 28.158 25.651 8.761 -HE6 HHB HHB H H 0 24.101 21.058 7.900 -HE6 HHC HHC H H 0 23.271 23.423 2.235 -HE6 HHD HHD H H 0 24.644 28.897 4.805 -HE6 HMA1 HMA1 H H 0 28.755 29.276 8.078 -HE6 HMA2 HMA2 H H 0 29.054 27.840 8.662 -HE6 HMA3 HMA3 H H 0 27.939 28.746 9.328 -HE6 HMB1 HMB1 H H 0 26.853 20.742 10.311 -HE6 HMB2 HMB2 H H 0 25.511 20.354 9.583 -HE6 HMB3 HMB3 H H 0 25.470 21.280 10.864 -HE6 HNB1 HNB1 H H 0 27.450 23.209 11.415 -HE6 HNB2 HNB2 H H 0 28.245 24.347 10.669 -HE6 HNB3 HNB3 H H 0 28.647 22.833 10.448 -HE6 HMC1 HMC1 H H 0 22.879 19.860 2.821 -HE6 HMC2 HMC2 H H 0 22.602 21.236 2.104 -HE6 HMC3 HMC3 H H 0 21.530 20.641 3.103 -HE6 HNC1 HNC1 H H 0 22.138 19.280 5.429 -HE6 HNC2 HNC2 H H 0 23.069 19.415 6.693 -HE6 HNC3 HNC3 H H 0 23.671 18.895 5.327 -HE6 HMD1 HMD1 H H 0 21.902 26.662 0.917 -HE6 HMD2 HMD2 H H 0 22.003 25.093 1.075 -HE6 HMD3 HMD3 H H 0 23.150 25.887 0.324 +HE6 FE FE FE FE 2.00 24.978 24.720 5.958 +HE6 NA NA N NRD5 -1 25.865 26.464 6.547 +HE6 NB NB N NRD5 1 25.738 23.781 7.605 +HE6 NC NC N NRD5 -1 24.038 22.990 5.410 +HE6 ND ND N NRD5 1 24.160 25.674 4.348 +HE6 C1A C1A C CR5 0 26.796 26.616 7.528 +HE6 CHA CHA C C1 0 27.228 25.553 8.325 +HE6 C4D C4D C CR5 0 23.515 25.092 3.302 +HE6 C1B C1B C CR5 0 25.411 22.537 8.064 +HE6 CHB CHB C C1 0 24.499 21.705 7.413 +HE6 C4A C4A C CR5 0 25.667 27.733 6.010 +HE6 C1C C1C C CR5 0 23.420 22.747 4.217 +HE6 CHC CHC C C1 0 23.285 23.718 3.224 +HE6 C4B C4B C CR5 0 26.690 24.272 8.451 +HE6 C1D C1D C CR5 0 24.130 27.043 4.101 +HE6 CHD CHD C C1 0 24.779 27.958 4.945 +HE6 C4C C4C C CR5 0 23.934 21.844 6.145 +HE6 C2A C2A C CR5 0 27.168 27.956 7.639 +HE6 CMA CMA C CH3 0 28.160 28.533 8.614 +HE6 C3A C3A C CR5 0 26.433 28.694 6.677 +HE6 CAA CAA C C 0 26.554 30.157 6.389 +HE6 O1A O1A O O 0 26.919 30.938 7.298 +HE6 O2A O2A O OC -1 26.372 30.563 5.219 +HE6 C2B C2B C CR5 0 26.163 22.249 9.175 +HE6 CMB CMB C CH3 0 26.152 20.994 10.010 +HE6 C3B C3B C CR5 0 26.942 23.351 9.437 +HE6 CNB CNB C CH3 0 27.906 23.458 10.590 +HE6 C2C C2C C CR5 0 22.929 21.465 4.211 +HE6 CMC CMC C CH3 0 22.162 20.765 3.118 +HE6 C3C C3C C CR5 0 23.266 20.893 5.414 +HE6 CNC CNC C CH3 0 22.934 19.477 5.808 +HE6 C2D C2D C CR5 0 23.516 27.323 2.875 +HE6 CMD CMD C CH3 0 22.296 25.821 1.139 +HE6 C3D C3D C CR5 0 23.069 26.062 2.408 +HE6 CAD CAD C C 0 23.237 28.641 2.225 +HE6 O1D O1D O O 0 23.177 29.673 2.931 +HE6 O2D O2D O OC -1 23.175 28.706 0.975 +HE6 HHA HHA H H 0 28.032 25.700 8.802 +HE6 HHB HHB H H 0 24.175 20.979 7.926 +HE6 HHC HHC H H 0 23.067 23.393 2.362 +HE6 HHD HHD H H 0 24.552 28.864 4.805 +HE6 HMA1 HMA1 H H 0 28.660 29.247 8.187 +HE6 HMA2 HMA2 H H 0 28.783 27.850 8.904 +HE6 HMA3 HMA3 H H 0 27.689 28.888 9.385 +HE6 HMB1 HMB1 H H 0 27.054 20.642 10.086 +HE6 HMB2 HMB2 H H 0 25.588 20.321 9.601 +HE6 HMB3 HMB3 H H 0 25.811 21.197 10.896 +HE6 HNB1 HNB1 H H 0 27.442 23.284 11.425 +HE6 HNB2 HNB2 H H 0 28.292 24.347 10.628 +HE6 HNB3 HNB3 H H 0 28.619 22.808 10.479 +HE6 HMC1 HMC1 H H 0 22.630 19.954 2.857 +HE6 HMC2 HMC2 H H 0 22.074 21.340 2.343 +HE6 HMC3 HMC3 H H 0 21.276 20.533 3.441 +HE6 HNC1 HNC1 H H 0 21.974 19.338 5.756 +HE6 HNC2 HNC2 H H 0 23.228 19.299 6.714 +HE6 HNC3 HNC3 H H 0 23.379 18.859 5.205 +HE6 HMD1 HMD1 H H 0 21.675 26.552 0.990 +HE6 HMD2 HMD2 H H 0 21.792 24.995 1.206 +HE6 HMD3 HMD3 H H 0 22.910 25.764 0.390 loop_ _chem_comp_tree.comp_id @@ -228,10 +227,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HE6 FE NA SING n 1.99 0.03 1.99 0.03 -HE6 FE NB SING n 1.99 0.03 1.99 0.03 -HE6 FE NC SING n 1.99 0.03 1.99 0.03 -HE6 FE ND SING n 1.99 0.03 1.99 0.03 +HE6 FE NA SINGLE n 1.99 0.03 1.99 0.03 +HE6 FE NB SINGLE n 1.99 0.03 1.99 0.03 +HE6 FE NC SINGLE n 1.99 0.03 1.99 0.03 +HE6 FE ND SINGLE n 1.99 0.03 1.99 0.03 HE6 NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 HE6 NA C4A SINGLE y 1.388 0.0142 1.388 0.0142 HE6 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 @@ -302,118 +301,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HE6 C1A NA C4A 105.796 3.00 -HE6 C1B NB C4B 105.249 3.00 -HE6 C1C NC C4C 105.249 3.00 -HE6 C4D ND C1D 105.796 3.00 -HE6 NA C1A CHA 122.477 3.00 -HE6 NA C1A C2A 109.291 1.50 -HE6 CHA C1A C2A 128.232 3.00 -HE6 C1A CHA C4B 124.237 3.00 -HE6 C1A CHA HHA 117.882 3.00 -HE6 C4B CHA HHA 117.882 3.00 -HE6 ND C4D CHC 122.477 3.00 -HE6 ND C4D C3D 109.291 1.50 -HE6 CHC C4D C3D 128.232 3.00 -HE6 NB C1B CHB 122.751 3.00 -HE6 NB C1B C2B 108.743 1.50 -HE6 CHB C1B C2B 128.506 3.00 -HE6 C1B CHB C4C 124.237 3.00 -HE6 C1B CHB HHB 117.882 3.00 -HE6 C4C CHB HHB 117.882 3.00 -HE6 NA C4A CHD 121.757 3.00 -HE6 NA C4A C3A 109.294 2.29 -HE6 CHD C4A C3A 128.949 3.00 -HE6 NC C1C CHC 122.751 3.00 -HE6 NC C1C C2C 108.743 1.50 -HE6 CHC C1C C2C 128.506 3.00 -HE6 C4D CHC C1C 124.237 3.00 -HE6 C4D CHC HHC 117.882 3.00 -HE6 C1C CHC HHC 117.882 3.00 -HE6 NB C4B CHA 122.751 3.00 -HE6 NB C4B C3B 108.743 1.50 -HE6 CHA C4B C3B 128.506 3.00 -HE6 ND C1D CHD 121.757 3.00 -HE6 ND C1D C2D 109.294 2.29 -HE6 CHD C1D C2D 128.949 3.00 -HE6 C4A CHD C1D 124.237 3.00 -HE6 C4A CHD HHD 117.882 3.00 -HE6 C1D CHD HHD 117.882 3.00 -HE6 NC C4C CHB 122.751 3.00 -HE6 NC C4C C3C 108.743 1.50 -HE6 CHB C4C C3C 128.506 3.00 -HE6 C1A C2A CMA 126.394 1.50 -HE6 C1A C2A C3A 108.186 3.00 -HE6 CMA C2A C3A 125.420 1.50 -HE6 C2A CMA HMA1 109.572 1.50 -HE6 C2A CMA HMA2 109.572 1.50 -HE6 C2A CMA HMA3 109.572 1.50 -HE6 HMA1 CMA HMA2 109.322 1.87 -HE6 HMA1 CMA HMA3 109.322 1.87 -HE6 HMA2 CMA HMA3 109.322 1.87 -HE6 C4A C3A C2A 107.432 3.00 -HE6 C4A C3A CAA 128.419 3.00 -HE6 C2A C3A CAA 124.148 3.00 -HE6 C3A CAA O1A 117.944 1.50 -HE6 C3A CAA O2A 117.942 1.50 -HE6 O1A CAA O2A 124.111 2.64 -HE6 C1B C2B CMB 126.795 1.50 -HE6 C1B C2B C3B 108.632 3.00 -HE6 CMB C2B C3B 124.573 2.35 -HE6 C2B CMB HMB1 109.572 1.50 -HE6 C2B CMB HMB2 109.572 1.50 -HE6 C2B CMB HMB3 109.572 1.50 -HE6 HMB1 CMB HMB2 109.322 1.87 -HE6 HMB1 CMB HMB3 109.322 1.87 -HE6 HMB2 CMB HMB3 109.322 1.87 -HE6 C4B C3B C2B 108.632 3.00 -HE6 C4B C3B CNB 126.795 1.50 -HE6 C2B C3B CNB 124.573 2.35 -HE6 C3B CNB HNB1 109.572 1.50 -HE6 C3B CNB HNB2 109.572 1.50 -HE6 C3B CNB HNB3 109.572 1.50 -HE6 HNB1 CNB HNB2 109.322 1.87 -HE6 HNB1 CNB HNB3 109.322 1.87 -HE6 HNB2 CNB HNB3 109.322 1.87 -HE6 C1C C2C CMC 126.795 1.50 -HE6 C1C C2C C3C 108.632 3.00 -HE6 CMC C2C C3C 124.573 2.35 -HE6 C2C CMC HMC1 109.572 1.50 -HE6 C2C CMC HMC2 109.572 1.50 -HE6 C2C CMC HMC3 109.572 1.50 -HE6 HMC1 CMC HMC2 109.322 1.87 -HE6 HMC1 CMC HMC3 109.322 1.87 -HE6 HMC2 CMC HMC3 109.322 1.87 -HE6 C4C C3C C2C 108.632 3.00 -HE6 C4C C3C CNC 126.795 1.50 -HE6 C2C C3C CNC 124.573 2.35 -HE6 C3C CNC HNC1 109.572 1.50 -HE6 C3C CNC HNC2 109.572 1.50 -HE6 C3C CNC HNC3 109.572 1.50 -HE6 HNC1 CNC HNC2 109.322 1.87 -HE6 HNC1 CNC HNC3 109.322 1.87 -HE6 HNC2 CNC HNC3 109.322 1.87 -HE6 C1D C2D C3D 107.432 3.00 -HE6 C1D C2D CAD 128.419 3.00 -HE6 C3D C2D CAD 124.148 3.00 -HE6 C3D CMD HMD1 109.572 1.50 -HE6 C3D CMD HMD2 109.572 1.50 -HE6 C3D CMD HMD3 109.572 1.50 -HE6 HMD1 CMD HMD2 109.322 1.87 -HE6 HMD1 CMD HMD3 109.322 1.87 -HE6 HMD2 CMD HMD3 109.322 1.87 -HE6 C4D C3D C2D 108.186 3.00 -HE6 C4D C3D CMD 126.394 1.50 -HE6 C2D C3D CMD 125.420 1.50 -HE6 C2D CAD O1D 117.944 1.50 -HE6 C2D CAD O2D 117.942 1.50 -HE6 O1D CAD O2D 124.111 2.64 -HE6 ND FE NB 180.0 5.0 -HE6 ND FE NC 90.0 5.0 -HE6 ND FE NA 90.0 5.0 -HE6 NB FE NC 90.0 5.0 -HE6 NB FE NA 90.0 5.0 -HE6 NC FE NA 180.0 5.0 +HE6 FE NA C1A 127.1020 5.0 +HE6 FE NA C4A 127.1020 5.0 +HE6 FE NB C1B 127.3755 5.0 +HE6 FE NB C4B 127.3755 5.0 +HE6 FE NC C1C 127.3755 5.0 +HE6 FE NC C4C 127.3755 5.0 +HE6 FE ND C4D 127.1020 5.0 +HE6 FE ND C1D 127.1020 5.0 +HE6 C1A NA C4A 105.796 3.00 +HE6 C1B NB C4B 105.249 3.00 +HE6 C1C NC C4C 105.249 3.00 +HE6 C4D ND C1D 105.796 3.00 +HE6 NA C1A CHA 122.477 3.00 +HE6 NA C1A C2A 109.291 1.50 +HE6 CHA C1A C2A 128.232 3.00 +HE6 C1A CHA C4B 124.237 3.00 +HE6 C1A CHA HHA 117.882 3.00 +HE6 C4B CHA HHA 117.882 3.00 +HE6 ND C4D CHC 122.477 3.00 +HE6 ND C4D C3D 109.291 1.50 +HE6 CHC C4D C3D 128.232 3.00 +HE6 NB C1B CHB 122.751 3.00 +HE6 NB C1B C2B 108.743 1.50 +HE6 CHB C1B C2B 128.506 3.00 +HE6 C1B CHB C4C 124.237 3.00 +HE6 C1B CHB HHB 117.882 3.00 +HE6 C4C CHB HHB 117.882 3.00 +HE6 NA C4A CHD 121.757 3.00 +HE6 NA C4A C3A 109.294 2.29 +HE6 CHD C4A C3A 128.949 3.00 +HE6 NC C1C CHC 122.751 3.00 +HE6 NC C1C C2C 108.743 1.50 +HE6 CHC C1C C2C 128.506 3.00 +HE6 C4D CHC C1C 124.237 3.00 +HE6 C4D CHC HHC 117.882 3.00 +HE6 C1C CHC HHC 117.882 3.00 +HE6 NB C4B CHA 122.751 3.00 +HE6 NB C4B C3B 108.743 1.50 +HE6 CHA C4B C3B 128.506 3.00 +HE6 ND C1D CHD 121.757 3.00 +HE6 ND C1D C2D 109.294 2.29 +HE6 CHD C1D C2D 128.949 3.00 +HE6 C4A CHD C1D 124.237 3.00 +HE6 C4A CHD HHD 117.882 3.00 +HE6 C1D CHD HHD 117.882 3.00 +HE6 NC C4C CHB 122.751 3.00 +HE6 NC C4C C3C 108.743 1.50 +HE6 CHB C4C C3C 128.506 3.00 +HE6 C1A C2A CMA 126.394 1.50 +HE6 C1A C2A C3A 108.186 3.00 +HE6 CMA C2A C3A 125.420 1.50 +HE6 C2A CMA HMA1 109.572 1.50 +HE6 C2A CMA HMA2 109.572 1.50 +HE6 C2A CMA HMA3 109.572 1.50 +HE6 HMA1 CMA HMA2 109.322 1.87 +HE6 HMA1 CMA HMA3 109.322 1.87 +HE6 HMA2 CMA HMA3 109.322 1.87 +HE6 C4A C3A C2A 107.432 3.00 +HE6 C4A C3A CAA 128.419 3.00 +HE6 C2A C3A CAA 124.148 3.00 +HE6 C3A CAA O1A 117.944 1.50 +HE6 C3A CAA O2A 117.942 1.50 +HE6 O1A CAA O2A 124.111 2.64 +HE6 C1B C2B CMB 126.795 1.50 +HE6 C1B C2B C3B 108.632 3.00 +HE6 CMB C2B C3B 124.573 2.35 +HE6 C2B CMB HMB1 109.572 1.50 +HE6 C2B CMB HMB2 109.572 1.50 +HE6 C2B CMB HMB3 109.572 1.50 +HE6 HMB1 CMB HMB2 109.322 1.87 +HE6 HMB1 CMB HMB3 109.322 1.87 +HE6 HMB2 CMB HMB3 109.322 1.87 +HE6 C4B C3B C2B 108.632 3.00 +HE6 C4B C3B CNB 126.795 1.50 +HE6 C2B C3B CNB 124.573 2.35 +HE6 C3B CNB HNB1 109.572 1.50 +HE6 C3B CNB HNB2 109.572 1.50 +HE6 C3B CNB HNB3 109.572 1.50 +HE6 HNB1 CNB HNB2 109.322 1.87 +HE6 HNB1 CNB HNB3 109.322 1.87 +HE6 HNB2 CNB HNB3 109.322 1.87 +HE6 C1C C2C CMC 126.795 1.50 +HE6 C1C C2C C3C 108.632 3.00 +HE6 CMC C2C C3C 124.573 2.35 +HE6 C2C CMC HMC1 109.572 1.50 +HE6 C2C CMC HMC2 109.572 1.50 +HE6 C2C CMC HMC3 109.572 1.50 +HE6 HMC1 CMC HMC2 109.322 1.87 +HE6 HMC1 CMC HMC3 109.322 1.87 +HE6 HMC2 CMC HMC3 109.322 1.87 +HE6 C4C C3C C2C 108.632 3.00 +HE6 C4C C3C CNC 126.795 1.50 +HE6 C2C C3C CNC 124.573 2.35 +HE6 C3C CNC HNC1 109.572 1.50 +HE6 C3C CNC HNC2 109.572 1.50 +HE6 C3C CNC HNC3 109.572 1.50 +HE6 HNC1 CNC HNC2 109.322 1.87 +HE6 HNC1 CNC HNC3 109.322 1.87 +HE6 HNC2 CNC HNC3 109.322 1.87 +HE6 C1D C2D C3D 107.432 3.00 +HE6 C1D C2D CAD 128.419 3.00 +HE6 C3D C2D CAD 124.148 3.00 +HE6 C3D CMD HMD1 109.572 1.50 +HE6 C3D CMD HMD2 109.572 1.50 +HE6 C3D CMD HMD3 109.572 1.50 +HE6 HMD1 CMD HMD2 109.322 1.87 +HE6 HMD1 CMD HMD3 109.322 1.87 +HE6 HMD2 CMD HMD3 109.322 1.87 +HE6 C4D C3D C2D 108.186 3.00 +HE6 C4D C3D CMD 126.394 1.50 +HE6 C2D C3D CMD 125.420 1.50 +HE6 C2D CAD O1D 117.944 1.50 +HE6 C2D CAD O2D 117.942 1.50 +HE6 O1D CAD O2D 124.111 2.64 +HE6 ND FE NB 175.1 7.51 +HE6 ND FE NC 89.93 5.67 +HE6 ND FE NA 89.93 5.67 +HE6 NB FE NC 89.93 5.67 +HE6 NB FE NA 89.93 5.67 +HE6 NC FE NA 175.1 7.51 loop_ _chem_comp_tor.comp_id @@ -425,70 +432,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HE6 const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HE6 const_57 C3A C4A NA C1A 0.000 0.0 1 -HE6 sp2_sp2_89 C2C C1C CHC C4D 180.000 5.0 2 -HE6 sp2_sp2_92 NC C1C CHC HHC 180.000 5.0 2 -HE6 const_31 NC C1C C2C C3C 0.000 0.0 1 -HE6 const_34 CHC C1C C2C CMC 0.000 0.0 1 -HE6 const_25 C2B C3B C4B NB 0.000 0.0 1 -HE6 const_28 CNB C3B C4B CHA 0.000 0.0 1 -HE6 sp2_sp2_93 C2D C1D CHD C4A 180.000 5.0 2 -HE6 sp2_sp2_96 ND C1D CHD HHD 180.000 5.0 2 -HE6 const_53 ND C1D C2D C3D 0.000 0.0 1 -HE6 const_56 CHD C1D C2D CAD 0.000 0.0 1 -HE6 const_39 C2C C3C C4C NC 0.000 0.0 1 -HE6 const_42 CNC C3C C4C CHB 0.000 0.0 1 -HE6 sp2_sp3_1 C1A C2A CMA HMA1 150.000 20.0 6 -HE6 const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HE6 const_10 CMA C2A C3A CAA 0.000 0.0 1 -HE6 sp2_sp2_97 C4A C3A CAA O1A 180.000 5.0 2 -HE6 sp2_sp2_100 C2A C3A CAA O2A 180.000 5.0 2 -HE6 const_59 C3B C4B NB C1B 0.000 0.0 1 -HE6 const_15 C2B C1B NB C4B 0.000 0.0 1 -HE6 sp2_sp3_7 C1B C2B CMB HMB1 150.000 20.0 6 -HE6 const_21 C1B C2B C3B C4B 0.000 0.0 1 -HE6 const_24 CMB C2B C3B CNB 0.000 0.0 1 -HE6 sp2_sp3_13 C4B C3B CNB HNB1 150.000 20.0 6 -HE6 sp2_sp3_19 C1C C2C CMC HMC1 150.000 20.0 6 -HE6 const_35 C1C C2C C3C C4C 0.000 0.0 1 -HE6 const_38 CMC C2C C3C CNC 0.000 0.0 1 -HE6 sp2_sp3_25 C4C C3C CNC HNC1 150.000 20.0 6 -HE6 const_29 C2C C1C NC C4C 0.000 0.0 1 -HE6 const_61 C3C C4C NC C1C 0.000 0.0 1 -HE6 const_49 C1D C2D C3D C4D 0.000 0.0 1 -HE6 const_52 CAD C2D C3D CMD 0.000 0.0 1 -HE6 sp2_sp2_101 C1D C2D CAD O1D 180.000 5.0 2 -HE6 sp2_sp2_104 C3D C2D CAD O2D 180.000 5.0 2 -HE6 sp2_sp3_31 C4D C3D CMD HMD1 150.000 20.0 6 -HE6 const_63 C2D C1D ND C4D 0.000 0.0 1 -HE6 const_43 C3D C4D ND C1D 0.000 0.0 1 -HE6 const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HE6 const_sp2_sp2_6 CHA C1A C2A CMA 0.000 0.0 1 -HE6 sp2_sp2_65 C2A C1A CHA C4B 180.000 5.0 2 -HE6 sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 -HE6 sp2_sp2_69 C3B C4B CHA C1A 180.000 5.0 2 -HE6 sp2_sp2_72 NB C4B CHA HHA 180.000 5.0 2 -HE6 sp2_sp2_73 C3D C4D CHC C1C 180.000 5.0 2 -HE6 sp2_sp2_76 ND C4D CHC HHC 180.000 5.0 2 -HE6 const_45 C2D C3D C4D ND 0.000 0.0 1 -HE6 const_48 CMD C3D C4D CHC 0.000 0.0 1 -HE6 const_17 NB C1B C2B C3B 0.000 0.0 1 -HE6 const_20 CHB C1B C2B CMB 0.000 0.0 1 -HE6 sp2_sp2_77 C2B C1B CHB C4C 180.000 5.0 2 -HE6 sp2_sp2_80 NB C1B CHB HHB 180.000 5.0 2 -HE6 sp2_sp2_81 C3C C4C CHB C1B 180.000 5.0 2 -HE6 sp2_sp2_84 NC C4C CHB HHB 180.000 5.0 2 -HE6 sp2_sp2_85 C3A C4A CHD C1D 180.000 5.0 2 -HE6 sp2_sp2_88 NA C4A CHD HHD 180.000 5.0 2 -HE6 const_11 C2A C3A C4A NA 0.000 0.0 1 -HE6 const_14 CAA C3A C4A CHD 0.000 0.0 1 +HE6 const_0 CHA C1A NA C4A 180.000 0.0 1 +HE6 const_1 CHD C4A NA C1A 180.000 0.0 1 +HE6 sp2_sp2_1 NC C1C CHC C4D 0.000 5.0 2 +HE6 const_2 CHC C1C C2C CMC 0.000 0.0 1 +HE6 const_3 CNB C3B C4B CHA 0.000 0.0 1 +HE6 sp2_sp2_2 ND C1D CHD C4A 0.000 5.0 2 +HE6 const_4 CHD C1D C2D CAD 0.000 0.0 1 +HE6 const_5 CNC C3C C4C CHB 0.000 0.0 1 +HE6 sp2_sp3_1 C1A C2A CMA HMA1 150.000 20.0 6 +HE6 const_6 CMA C2A C3A CAA 0.000 0.0 1 +HE6 sp2_sp2_3 C4A C3A CAA O1A 180.000 5.0 2 +HE6 const_7 CHA C4B NB C1B 180.000 0.0 1 +HE6 const_8 CHB C1B NB C4B 180.000 0.0 1 +HE6 sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HE6 const_9 CMB C2B C3B CNB 0.000 0.0 1 +HE6 sp2_sp3_3 C4B C3B CNB HNB1 150.000 20.0 6 +HE6 sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HE6 const_10 CMC C2C C3C CNC 0.000 0.0 1 +HE6 sp2_sp3_5 C4C C3C CNC HNC1 150.000 20.0 6 +HE6 const_11 CHC C1C NC C4C 180.000 0.0 1 +HE6 const_12 CHB C4C NC C1C 180.000 0.0 1 +HE6 const_13 CAD C2D C3D CMD 0.000 0.0 1 +HE6 sp2_sp2_4 C1D C2D CAD O1D 180.000 5.0 2 +HE6 sp2_sp3_6 C4D C3D CMD HMD1 150.000 20.0 6 +HE6 const_14 CHD C1D ND C4D 180.000 0.0 1 +HE6 const_15 CHC C4D ND C1D 180.000 0.0 1 +HE6 const_16 CHA C1A C2A CMA 0.000 0.0 1 +HE6 sp2_sp2_5 NA C1A CHA C4B 0.000 5.0 2 +HE6 sp2_sp2_6 NB C4B CHA C1A 0.000 5.0 2 +HE6 sp2_sp2_7 ND C4D CHC C1C 0.000 5.0 2 +HE6 const_17 CMD C3D C4D CHC 0.000 0.0 1 +HE6 const_18 CHB C1B C2B CMB 0.000 0.0 1 +HE6 sp2_sp2_8 NB C1B CHB C4C 0.000 5.0 2 +HE6 sp2_sp2_9 NC C4C CHB C1B 0.000 5.0 2 +HE6 sp2_sp2_10 NA C4A CHD C1D 0.000 5.0 2 +HE6 const_19 CAA C3A C4A CHD 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HE6 plan-11 FE 0.060 +HE6 plan-11 NA 0.060 +HE6 plan-11 C1A 0.060 +HE6 plan-11 C4A 0.060 +HE6 plan-12 FE 0.060 +HE6 plan-12 NB 0.060 +HE6 plan-12 C1B 0.060 +HE6 plan-12 C4B 0.060 +HE6 plan-13 FE 0.060 +HE6 plan-13 NC 0.060 +HE6 plan-13 C1C 0.060 +HE6 plan-13 C4C 0.060 +HE6 plan-14 FE 0.060 +HE6 plan-14 ND 0.060 +HE6 plan-14 C4D 0.060 +HE6 plan-14 C1D 0.060 HE6 plan-1 C1A 0.020 HE6 plan-1 C2A 0.020 HE6 plan-1 C3A 0.020 @@ -581,14 +582,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HE6 acedrg 290 "dictionary generator" -HE6 acedrg_database 12 "data source" -HE6 rdkit 2019.09.1 "Chemoinformatics tool" -HE6 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HE6 servalcat 0.4.62 'optimization tool' +HE6 acedrg 311 'dictionary generator' +HE6 'acedrg_database' 12 'data source' +HE6 rdkit 2019.09.1 'Chemoinformatics tool' +HE6 servalcat 0.4.93 'optimization tool' +HE6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEA.cif b/h/HEA.cif index eebdec9b8c..88071e792a 100644 --- a/h/HEA.cif +++ b/h/HEA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HEA HEA HEME-A NON-POLYMER 113 59 . data_comp_HEA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,120 +20,120 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEA FE FE FE FE 2.00 128.056 329.575 187.794 -HEA CHA CHA C C1 0 128.291 327.617 185.101 -HEA CHB CHB C C1 0 126.483 331.965 186.054 -HEA CHC CHC C C1 0 126.990 330.822 190.685 -HEA CHD CHD C C1 0 130.558 327.905 189.314 -HEA NA NA N NRD5 -1 127.491 329.757 185.856 -HEA C1A C1A C CR5 0 127.589 328.807 184.893 -HEA C2A C2A C CR5 0 126.959 329.235 183.737 -HEA C3A C3A C CR5 0 126.427 330.528 183.987 -HEA C4A C4A C CR5 0 126.783 330.816 185.301 -HEA CMA CMA C C1 0 125.669 331.321 183.034 -HEA OMA OMA O O 0 125.112 332.375 183.258 -HEA CAA CAA C CH2 0 126.860 328.477 182.442 -HEA CBA CBA C CH2 0 127.996 328.795 181.474 -HEA CGA CGA C C 0 127.877 328.122 180.110 -HEA O1A O1A O O 0 127.231 328.713 179.219 -HEA O2A O2A O OC -1 128.433 327.014 179.953 -HEA NB NB N NRD5 0 126.851 331.140 188.297 -HEA C1B C1B C CR5 0 126.457 332.126 187.445 -HEA C2B C2B C CR5 0 126.045 333.219 188.166 -HEA C3B C3B C CR5 0 126.173 332.903 189.510 -HEA C4B C4B C CR5 0 126.647 331.588 189.562 -HEA CMB CMB C CH3 0 125.557 334.539 187.622 -HEA NC NC N NRD5 -1 128.681 329.412 189.715 -HEA C1C C1C C CR5 0 128.056 329.925 190.803 -HEA C2C C2C C CR5 0 128.676 329.475 191.968 -HEA C3C C3C C CR5 0 129.753 328.640 191.582 -HEA C4C C4C C CR5 0 129.711 328.612 190.191 -HEA CMC CMC C CH3 0 128.283 329.818 193.379 -HEA CAC CAC C C1 0 130.703 327.852 192.406 -HEA CBC CBC C C2 0 131.234 328.074 193.585 -HEA ND ND N NRD5 0 129.221 327.979 187.305 -HEA C1D C1D C CR5 0 130.292 327.508 187.999 -HEA C2D C2D C CR5 0 130.983 326.609 187.224 -HEA C3D C3D C CR5 0 130.335 326.534 186.024 -HEA C4D C4D C CR5 0 129.229 327.354 186.102 -HEA CMD CMD C CH3 0 132.236 325.863 187.604 -HEA CAD CAD C CH2 0 130.724 325.687 184.839 -HEA CBD CBD C CH2 0 130.067 324.310 184.817 -HEA CGD CGD C C 0 130.495 323.427 183.648 -HEA O1D O1D O O 0 129.948 323.616 182.541 -HEA O2D O2D O OC -1 131.369 322.559 183.858 -HEA C11 C11 C CH1 0 125.867 333.830 190.672 -HEA O11 O11 O OH1 0 125.133 333.137 191.696 -HEA C12 C12 C CH2 0 127.165 334.472 191.210 -HEA C13 C13 C CH2 0 127.038 335.878 191.816 -HEA C14 C14 C C1 0 128.261 336.746 191.682 -HEA C15 C15 C C 0 128.367 338.082 191.578 -HEA C16 C16 C CH2 0 129.538 338.795 192.229 -HEA C17 C17 C CH2 0 129.403 338.955 193.759 -HEA C18 C18 C C1 0 128.682 340.221 194.140 -HEA C19 C19 C C 0 129.163 341.434 194.461 -HEA C20 C20 C CH2 0 128.347 342.679 194.164 -HEA C21 C21 C CH2 0 128.621 343.363 192.801 -HEA C22 C22 C C1 0 127.668 343.100 191.660 -HEA C23 C23 C C 0 126.491 343.661 191.368 -HEA C24 C24 C CH3 0 125.388 343.975 192.366 -HEA C25 C25 C CH3 0 126.105 343.953 189.928 -HEA C26 C26 C CH3 0 127.345 338.993 190.931 -HEA C27 C27 C CH3 0 130.530 341.697 195.059 -HEA HHA HHA H H 0 128.230 326.965 184.418 -HEA HHB HHB H H 0 126.192 332.702 185.538 -HEA HHC HHC H H 0 126.554 331.051 191.492 -HEA HHD HHD H H 0 131.355 327.573 189.701 -HEA HMA HMA H H 0 125.581 330.978 182.161 -HEA HAA1 HAA1 H H 0 126.005 328.681 182.005 -HEA HAA2 HAA2 H H 0 126.860 327.512 182.623 -HEA HBA1 HBA1 H H 0 128.848 328.521 181.885 -HEA HBA2 HBA2 H H 0 128.033 329.770 181.340 -HEA HMB1 HMB1 H H 0 124.754 334.815 188.093 -HEA HMB2 HMB2 H H 0 125.349 334.460 186.679 -HEA HMB3 HMB3 H H 0 126.246 335.213 187.741 -HEA HMC1 HMC1 H H 0 128.512 329.083 193.971 -HEA HMC2 HMC2 H H 0 127.326 329.971 193.429 -HEA HMC3 HMC3 H H 0 128.753 330.618 193.663 -HEA HAC HAC H H 0 131.075 327.095 191.981 -HEA HBC1 HBC1 H H 0 131.848 327.456 193.947 -HEA HBC2 HBC2 H H 0 130.994 328.840 194.078 -HEA HMD1 HMD1 H H 0 132.237 324.983 187.195 -HEA HMD2 HMD2 H H 0 132.280 325.755 188.567 -HEA HMD3 HMD3 H H 0 133.014 326.358 187.301 -HEA HAD1 HAD1 H H 0 131.699 325.572 184.818 -HEA HAD2 HAD2 H H 0 130.485 326.160 184.011 -HEA HBD1 HBD1 H H 0 129.090 324.426 184.782 -HEA HBD2 HBD2 H H 0 130.280 323.844 185.658 -HEA H11 H11 H H 0 125.284 334.568 190.351 -HEA HO1 HO1 H H 0 124.810 333.696 192.257 -HEA H121 H121 H H 0 127.821 334.507 190.480 -HEA H122 H122 H H 0 127.540 333.879 191.893 -HEA H131 H131 H H 0 126.821 335.786 192.768 -HEA H132 H132 H H 0 126.274 336.336 191.408 -HEA H14 H14 H H 0 129.075 336.277 191.835 -HEA H161 H161 H H 0 129.649 339.681 191.822 -HEA H162 H162 H H 0 130.355 338.288 192.042 -HEA H171 H171 H H 0 130.291 338.942 194.163 -HEA H172 H172 H H 0 128.916 338.190 194.125 -HEA H18 H18 H H 0 127.740 340.161 194.018 -HEA H201 H201 H H 0 128.508 343.337 194.872 -HEA H202 H202 H H 0 127.397 342.447 194.208 -HEA H211 H211 H H 0 129.522 343.119 192.507 -HEA H212 H212 H H 0 128.665 344.328 192.946 -HEA H22 H22 H H 0 128.062 342.575 190.973 -HEA H241 H241 H H 0 125.599 343.594 193.228 -HEA H242 H242 H H 0 124.546 343.599 192.059 -HEA H243 H243 H H 0 125.295 344.934 192.457 -HEA H251 H251 H H 0 126.851 343.766 189.336 -HEA H252 H252 H H 0 125.861 344.889 189.837 -HEA H253 H253 H H 0 125.352 343.399 189.670 -HEA H261 H261 H H 0 126.709 338.473 190.418 -HEA H262 H262 H H 0 127.789 339.618 190.337 -HEA H263 H263 H H 0 126.871 339.487 191.618 -HEA H271 H271 H H 0 130.911 340.875 195.403 -HEA H272 H272 H H 0 130.455 342.333 195.788 -HEA H273 H273 H H 0 131.117 342.060 194.379 +HEA FE FE FE FE 2.00 128.322 329.543 187.775 +HEA CHA CHA C C1 0 128.575 327.756 184.889 +HEA CHB CHB C C1 0 126.406 331.863 186.178 +HEA CHC CHC C C1 0 127.978 331.248 190.680 +HEA CHD CHD C C1 0 130.289 327.235 189.350 +HEA NA NA N NRD5 -1 127.619 329.765 185.846 +HEA C1A C1A C CR5 0 127.797 328.911 184.799 +HEA C2A C2A C CR5 0 127.102 329.356 183.685 +HEA C3A C3A C CR5 0 126.452 330.564 184.039 +HEA C4A C4A C CR5 0 126.807 330.789 185.367 +HEA CMA CMA C C1 0 125.626 331.352 183.137 +HEA OMA OMA O O 0 125.002 332.353 183.420 +HEA CAA CAA C CH2 0 127.040 328.686 182.338 +HEA CBA CBA C CH2 0 128.124 329.143 181.366 +HEA CGA CGA C C 0 128.073 328.468 179.998 +HEA O1A O1A O O 0 127.488 329.066 179.071 +HEA O2A O2A O OC -1 128.620 327.352 179.875 +HEA NB NB N NRD5 1 127.349 331.285 188.338 +HEA C1B C1B C CR5 0 126.594 332.097 187.543 +HEA C2B C2B C CR5 0 126.046 333.110 188.296 +HEA C3B C3B C CR5 0 126.488 332.959 189.597 +HEA C4B C4B C CR5 0 127.303 331.815 189.594 +HEA CMB CMB C CH3 0 125.143 334.221 187.818 +HEA NC NC N NRD5 -1 129.019 329.295 189.703 +HEA C1C C1C C CR5 0 128.749 330.087 190.772 +HEA C2C C2C C CR5 0 129.336 329.566 191.927 +HEA C3C C3C C CR5 0 130.007 328.373 191.569 +HEA C4C C4C C CR5 0 129.809 328.257 190.194 +HEA CMC CMC C CH3 0 129.246 330.144 193.314 +HEA CAC CAC C C1 0 130.818 327.423 192.394 +HEA CBC CBC C C2 0 131.335 327.447 193.605 +HEA ND ND N NRD5 1 129.264 327.789 187.219 +HEA C1D C1D C CR5 0 130.052 326.992 187.996 +HEA C2D C2D C CR5 0 130.547 325.951 187.247 +HEA C3D C3D C CR5 0 130.070 326.101 185.979 +HEA C4D C4D C CR5 0 129.272 327.229 185.977 +HEA CMD CMD C CH3 0 131.463 324.850 187.720 +HEA CAD CAD C CH2 0 130.347 325.197 184.803 +HEA CBD CBD C CH2 0 129.311 324.094 184.605 +HEA CGD CGD C C 0 129.663 323.085 183.515 +HEA O1D O1D O O 0 129.136 323.227 182.392 +HEA O2D O2D O OC -1 130.461 322.168 183.803 +HEA C11 C11 C CH1 0 126.141 333.856 190.773 +HEA O11 O11 O OH1 0 125.660 333.025 191.846 +HEA C12 C12 C CH2 0 127.322 334.761 191.185 +HEA C13 C13 C CH2 0 126.996 335.865 192.200 +HEA C14 C14 C C1 0 128.171 336.725 192.585 +HEA C15 C15 C C 0 128.546 337.951 192.175 +HEA C16 C16 C CH2 0 129.686 338.671 192.875 +HEA C17 C17 C CH2 0 129.340 339.284 194.248 +HEA C18 C18 C C1 0 128.455 340.509 194.171 +HEA C19 C19 C C 0 128.626 341.774 194.603 +HEA C20 C20 C CH2 0 127.539 342.809 194.367 +HEA C21 C21 C CH2 0 127.667 343.612 193.054 +HEA C22 C22 C C1 0 127.157 342.889 191.827 +HEA C23 C23 C C 0 126.320 343.257 190.848 +HEA C24 C24 C CH3 0 125.641 344.613 190.681 +HEA C25 C25 C CH3 0 125.951 342.274 189.743 +HEA C26 C26 C CH3 0 127.951 338.711 191.006 +HEA C27 C27 C CH3 0 129.835 342.309 195.345 +HEA HHA HHA H H 0 128.641 327.253 184.092 +HEA HHB HHB H H 0 125.977 332.558 185.704 +HEA HHC HHC H H 0 127.928 331.756 191.475 +HEA HHD HHD H H 0 130.890 326.635 189.764 +HEA HMA HMA H H 0 125.578 331.071 182.241 +HEA HAA1 HAA1 H H 0 126.162 328.850 181.930 +HEA HAA2 HAA2 H H 0 127.108 327.713 182.450 +HEA HBA1 HBA1 H H 0 129.005 328.968 181.769 +HEA HBA2 HBA2 H H 0 128.045 330.116 181.238 +HEA HMB1 HMB1 H H 0 124.379 334.304 188.412 +HEA HMB2 HMB2 H H 0 124.818 334.035 186.925 +HEA HMB3 HMB3 H H 0 125.635 335.058 187.811 +HEA HMC1 HMC1 H H 0 129.264 329.429 193.969 +HEA HMC2 HMC2 H H 0 128.416 330.636 193.419 +HEA HMC3 HMC3 H H 0 129.996 330.740 193.468 +HEA HAC HAC H H 0 130.990 326.590 191.986 +HEA HBC1 HBC1 H H 0 131.790 326.689 193.933 +HEA HBC2 HBC2 H H 0 131.280 328.224 194.134 +HEA HMD1 HMD1 H H 0 131.317 324.045 187.199 +HEA HMD2 HMD2 H H 0 131.285 324.647 188.652 +HEA HMD3 HMD3 H H 0 132.387 325.131 187.624 +HEA HAD1 HAD1 H H 0 131.231 324.782 184.904 +HEA HAD2 HAD2 H H 0 130.393 325.734 183.982 +HEA HBD1 HBD1 H H 0 128.446 324.508 184.382 +HEA HBD2 HBD2 H H 0 129.197 323.610 185.455 +HEA H11 H11 H H 0 125.394 334.460 190.518 +HEA HO1 HO1 H H 0 125.201 333.482 192.402 +HEA H121 H121 H H 0 127.688 335.180 190.378 +HEA H122 H122 H H 0 128.030 334.197 191.559 +HEA H131 H131 H H 0 126.633 335.448 193.011 +HEA H132 H132 H H 0 126.280 336.430 191.838 +HEA H14 H14 H H 0 128.738 336.309 193.226 +HEA H161 H161 H H 0 130.023 339.385 192.294 +HEA H162 H162 H H 0 130.420 338.035 193.000 +HEA H171 H171 H H 0 130.169 339.499 194.711 +HEA H172 H172 H H 0 128.893 338.606 194.793 +HEA H18 H18 H H 0 127.629 340.328 193.734 +HEA H201 H201 H H 0 127.534 343.443 195.115 +HEA H202 H202 H H 0 126.668 342.359 194.372 +HEA H211 H211 H H 0 128.607 343.843 192.916 +HEA H212 H212 H H 0 127.191 344.456 193.159 +HEA H22 H22 H H 0 127.525 342.014 191.750 +HEA H241 H241 H H 0 125.925 345.223 191.374 +HEA H242 H242 H H 0 124.678 344.506 190.733 +HEA H243 H243 H H 0 125.873 344.994 189.818 +HEA H251 H251 H H 0 126.390 341.421 189.887 +HEA H252 H252 H H 0 126.227 342.627 188.883 +HEA H253 H253 H H 0 124.991 342.133 189.737 +HEA H261 H261 H H 0 127.295 338.170 190.546 +HEA H262 H262 H H 0 128.652 338.951 190.380 +HEA H263 H263 H H 0 127.523 339.519 191.329 +HEA H271 H271 H H 0 130.475 341.607 195.510 +HEA H272 H272 H H 0 129.557 342.683 196.196 +HEA H273 H273 H H 0 130.259 343.003 194.817 loop_ _chem_comp_tree.comp_id @@ -393,10 +392,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEA FE NA SING n 1.97 0.04 1.97 0.04 -HEA FE NB SING n 1.97 0.04 1.97 0.04 -HEA FE NC SING n 1.97 0.04 1.97 0.04 -HEA FE ND SING n 1.97 0.04 1.97 0.04 +HEA FE NA SINGLE n 1.97 0.04 1.97 0.04 +HEA FE NB SINGLE n 1.97 0.04 1.97 0.04 +HEA FE NC SINGLE n 1.97 0.04 1.97 0.04 +HEA FE ND SINGLE n 1.97 0.04 1.97 0.04 HEA CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEA CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEA CHB C4A DOUBLE n 1.407 0.0200 1.407 0.0200 @@ -522,218 +521,226 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEA C1A CHA C4D 124.237 3.00 -HEA C1A CHA HHA 117.882 3.00 -HEA C4D CHA HHA 117.882 3.00 -HEA C4A CHB C1B 124.237 3.00 -HEA C4A CHB HHB 117.882 3.00 -HEA C1B CHB HHB 117.882 3.00 -HEA C4B CHC C1C 124.237 3.00 -HEA C4B CHC HHC 117.882 3.00 -HEA C1C CHC HHC 117.882 3.00 -HEA C4C CHD C1D 124.237 3.00 -HEA C4C CHD HHD 117.882 3.00 -HEA C1D CHD HHD 117.882 3.00 -HEA C1A NA C4A 105.796 3.00 -HEA CHA C1A NA 122.477 3.00 -HEA CHA C1A C2A 128.232 3.00 -HEA NA C1A C2A 109.291 1.50 -HEA C1A C2A C3A 108.186 3.00 -HEA C1A C2A CAA 126.072 3.00 -HEA C3A C2A CAA 125.741 1.55 -HEA C2A C3A C4A 107.432 3.00 -HEA C2A C3A CMA 124.148 3.00 -HEA C4A C3A CMA 128.419 3.00 -HEA CHB C4A NA 121.757 3.00 -HEA CHB C4A C3A 128.949 3.00 -HEA NA C4A C3A 109.294 2.29 -HEA C3A CMA OMA 125.241 2.01 -HEA C3A CMA HMA 117.196 1.50 -HEA OMA CMA HMA 117.560 1.50 -HEA C2A CAA CBA 113.932 3.00 -HEA C2A CAA HAA1 109.001 1.50 -HEA C2A CAA HAA2 109.001 1.50 -HEA CBA CAA HAA1 108.631 1.50 -HEA CBA CAA HAA2 108.631 1.50 -HEA HAA1 CAA HAA2 107.419 2.31 -HEA CAA CBA CGA 114.716 3.00 -HEA CAA CBA HBA1 108.790 1.50 -HEA CAA CBA HBA2 108.790 1.50 -HEA CGA CBA HBA1 108.586 1.50 -HEA CGA CBA HBA2 108.586 1.50 -HEA HBA1 CBA HBA2 107.505 1.50 -HEA CBA CGA O1A 117.968 3.00 -HEA CBA CGA O2A 117.968 3.00 -HEA O1A CGA O2A 124.063 1.82 -HEA C1B NB C4B 105.249 3.00 -HEA CHB C1B NB 122.751 3.00 -HEA CHB C1B C2B 128.506 3.00 -HEA NB C1B C2B 108.743 1.50 -HEA C1B C2B C3B 108.632 3.00 -HEA C1B C2B CMB 126.744 1.50 -HEA C3B C2B CMB 124.624 3.00 -HEA C2B C3B C4B 108.632 3.00 -HEA C2B C3B C11 125.684 3.00 -HEA C4B C3B C11 125.684 3.00 -HEA CHC C4B NB 122.751 3.00 -HEA CHC C4B C3B 128.506 3.00 -HEA NB C4B C3B 108.743 1.50 -HEA C2B CMB HMB1 109.572 1.50 -HEA C2B CMB HMB2 109.572 1.50 -HEA C2B CMB HMB3 109.572 1.50 -HEA HMB1 CMB HMB2 109.322 1.87 -HEA HMB1 CMB HMB3 109.322 1.87 -HEA HMB2 CMB HMB3 109.322 1.87 -HEA C1C NC C4C 105.796 3.00 -HEA CHC C1C NC 122.477 3.00 -HEA CHC C1C C2C 128.232 3.00 -HEA NC C1C C2C 109.291 1.50 -HEA C1C C2C C3C 108.186 3.00 -HEA C1C C2C CMC 126.778 1.50 -HEA C3C C2C CMC 125.036 3.00 -HEA C2C C3C C4C 107.432 3.00 -HEA C2C C3C CAC 125.770 3.00 -HEA C4C C3C CAC 126.798 3.00 -HEA CHD C4C NC 121.757 3.00 -HEA CHD C4C C3C 128.949 3.00 -HEA NC C4C C3C 109.294 2.29 -HEA C2C CMC HMC1 109.572 1.50 -HEA C2C CMC HMC2 109.572 1.50 -HEA C2C CMC HMC3 109.572 1.50 -HEA HMC1 CMC HMC2 109.322 1.87 -HEA HMC1 CMC HMC3 109.322 1.87 -HEA HMC2 CMC HMC3 109.322 1.87 -HEA C3C CAC CBC 127.109 3.00 -HEA C3C CAC HAC 116.019 1.61 -HEA CBC CAC HAC 116.872 2.59 -HEA CAC CBC HBC1 119.970 1.50 -HEA CAC CBC HBC2 119.970 1.50 -HEA HBC1 CBC HBC2 120.061 1.50 -HEA C1D ND C4D 105.249 3.00 -HEA CHD C1D ND 122.751 3.00 -HEA CHD C1D C2D 128.506 3.00 -HEA ND C1D C2D 108.743 1.50 -HEA C1D C2D C3D 108.632 3.00 -HEA C1D C2D CMD 126.624 1.50 -HEA C3D C2D CMD 124.744 3.00 -HEA C2D C3D C4D 108.632 3.00 -HEA C2D C3D CAD 125.990 1.50 -HEA C4D C3D CAD 125.377 3.00 -HEA CHA C4D ND 122.751 3.00 -HEA CHA C4D C3D 128.506 3.00 -HEA ND C4D C3D 108.743 1.50 -HEA C2D CMD HMD1 109.572 1.50 -HEA C2D CMD HMD2 109.572 1.50 -HEA C2D CMD HMD3 109.572 1.50 -HEA HMD1 CMD HMD2 109.322 1.87 -HEA HMD1 CMD HMD3 109.322 1.87 -HEA HMD2 CMD HMD3 109.322 1.87 -HEA C3D CAD CBD 113.932 3.00 -HEA C3D CAD HAD1 109.001 1.50 -HEA C3D CAD HAD2 109.001 1.50 -HEA CBD CAD HAD1 108.631 1.50 -HEA CBD CAD HAD2 108.631 1.50 -HEA HAD1 CAD HAD2 107.419 2.31 -HEA CAD CBD CGD 114.716 3.00 -HEA CAD CBD HBD1 108.790 1.50 -HEA CAD CBD HBD2 108.790 1.50 -HEA CGD CBD HBD1 108.586 1.50 -HEA CGD CBD HBD2 108.586 1.50 -HEA HBD1 CBD HBD2 107.505 1.50 -HEA CBD CGD O1D 117.968 3.00 -HEA CBD CGD O2D 117.968 3.00 -HEA O1D CGD O2D 124.063 1.82 -HEA C3B C11 O11 108.273 2.37 -HEA C3B C11 C12 111.578 1.85 -HEA C3B C11 H11 108.777 1.50 -HEA O11 C11 C12 110.778 3.00 -HEA O11 C11 H11 108.156 1.50 -HEA C12 C11 H11 107.263 1.50 -HEA C11 O11 HO1 108.896 3.00 -HEA C11 C12 C13 113.393 3.00 -HEA C11 C12 H121 108.970 1.50 -HEA C11 C12 H122 108.970 1.50 -HEA C13 C12 H121 108.873 1.50 -HEA C13 C12 H122 108.873 1.50 -HEA H121 C12 H122 107.693 2.03 -HEA C12 C13 C14 113.337 3.00 -HEA C12 C13 H131 108.870 1.50 -HEA C12 C13 H132 108.870 1.50 -HEA C14 C13 H131 109.189 1.50 -HEA C14 C13 H132 109.189 1.50 -HEA H131 C13 H132 107.682 2.95 -HEA C13 C14 C15 128.138 1.50 -HEA C13 C14 H14 115.645 2.32 -HEA C15 C14 H14 116.218 1.50 -HEA C14 C15 C16 121.019 1.50 -HEA C14 C15 C26 123.875 1.50 -HEA C16 C15 C26 115.106 1.50 -HEA C15 C16 C17 113.569 3.00 -HEA C15 C16 H161 108.787 1.50 -HEA C15 C16 H162 108.787 1.50 -HEA C17 C16 H161 108.900 1.50 -HEA C17 C16 H162 108.900 1.50 -HEA H161 C16 H162 107.670 1.50 -HEA C16 C17 C18 112.257 3.00 -HEA C16 C17 H171 109.163 1.50 -HEA C16 C17 H172 109.163 1.50 -HEA C18 C17 H171 109.189 1.50 -HEA C18 C17 H172 109.189 1.50 -HEA H171 C17 H172 107.682 2.95 -HEA C17 C18 C19 128.138 1.50 -HEA C17 C18 H18 115.645 2.32 -HEA C19 C18 H18 116.218 1.50 -HEA C18 C19 C20 121.019 1.50 -HEA C18 C19 C27 123.875 1.50 -HEA C20 C19 C27 115.106 1.50 -HEA C19 C20 C21 113.569 3.00 -HEA C19 C20 H201 108.787 1.50 -HEA C19 C20 H202 108.787 1.50 -HEA C21 C20 H201 108.900 1.50 -HEA C21 C20 H202 108.900 1.50 -HEA H201 C20 H202 107.670 1.50 -HEA C20 C21 C22 112.257 3.00 -HEA C20 C21 H211 109.163 1.50 -HEA C20 C21 H212 109.163 1.50 -HEA C22 C21 H211 109.189 1.50 -HEA C22 C21 H212 109.189 1.50 -HEA H211 C21 H212 107.682 2.95 -HEA C21 C22 C23 128.168 1.83 -HEA C21 C22 H22 115.670 2.32 -HEA C23 C22 H22 116.162 1.50 -HEA C22 C23 C24 122.695 2.79 -HEA C22 C23 C25 122.691 2.79 -HEA C24 C23 C25 114.605 1.50 -HEA C23 C24 H241 109.631 1.50 -HEA C23 C24 H242 109.631 1.50 -HEA C23 C24 H243 109.631 1.50 -HEA H241 C24 H242 109.310 2.16 -HEA H241 C24 H243 109.310 2.16 -HEA H242 C24 H243 109.310 2.16 -HEA C23 C25 H251 109.631 1.50 -HEA C23 C25 H252 109.631 1.50 -HEA C23 C25 H253 109.631 1.50 -HEA H251 C25 H252 109.310 2.16 -HEA H251 C25 H253 109.310 2.16 -HEA H252 C25 H253 109.310 2.16 -HEA C15 C26 H261 109.593 1.50 -HEA C15 C26 H262 109.593 1.50 -HEA C15 C26 H263 109.593 1.50 -HEA H261 C26 H262 109.310 2.16 -HEA H261 C26 H263 109.310 2.16 -HEA H262 C26 H263 109.310 2.16 -HEA C19 C27 H271 109.593 1.50 -HEA C19 C27 H272 109.593 1.50 -HEA C19 C27 H273 109.593 1.50 -HEA H271 C27 H272 109.310 2.16 -HEA H271 C27 H273 109.310 2.16 -HEA H272 C27 H273 109.310 2.16 -HEA NB FE NA 90.107 6.048 -HEA NB FE ND 180.0 9.397 -HEA NB FE NC 90.107 6.048 -HEA NA FE ND 90.107 6.048 -HEA NA FE NC 180.0 9.397 -HEA ND FE NC 90.107 6.048 +HEA FE NA C1A 127.1020 5.0 +HEA FE NA C4A 127.1020 5.0 +HEA FE NB C1B 127.3755 5.0 +HEA FE NB C4B 127.3755 5.0 +HEA FE NC C1C 127.1020 5.0 +HEA FE NC C4C 127.1020 5.0 +HEA FE ND C1D 127.3755 5.0 +HEA FE ND C4D 127.3755 5.0 +HEA C1A CHA C4D 124.237 3.00 +HEA C1A CHA HHA 117.882 3.00 +HEA C4D CHA HHA 117.882 3.00 +HEA C4A CHB C1B 124.237 3.00 +HEA C4A CHB HHB 117.882 3.00 +HEA C1B CHB HHB 117.882 3.00 +HEA C4B CHC C1C 124.237 3.00 +HEA C4B CHC HHC 117.882 3.00 +HEA C1C CHC HHC 117.882 3.00 +HEA C4C CHD C1D 124.237 3.00 +HEA C4C CHD HHD 117.882 3.00 +HEA C1D CHD HHD 117.882 3.00 +HEA C1A NA C4A 105.796 3.00 +HEA CHA C1A NA 122.477 3.00 +HEA CHA C1A C2A 128.232 3.00 +HEA NA C1A C2A 109.291 1.50 +HEA C1A C2A C3A 108.186 3.00 +HEA C1A C2A CAA 126.072 3.00 +HEA C3A C2A CAA 125.741 1.55 +HEA C2A C3A C4A 107.432 3.00 +HEA C2A C3A CMA 124.148 3.00 +HEA C4A C3A CMA 128.419 3.00 +HEA CHB C4A NA 121.757 3.00 +HEA CHB C4A C3A 128.949 3.00 +HEA NA C4A C3A 109.294 2.29 +HEA C3A CMA OMA 125.241 2.01 +HEA C3A CMA HMA 117.196 1.50 +HEA OMA CMA HMA 117.560 1.50 +HEA C2A CAA CBA 113.932 3.00 +HEA C2A CAA HAA1 109.001 1.50 +HEA C2A CAA HAA2 109.001 1.50 +HEA CBA CAA HAA1 108.631 1.50 +HEA CBA CAA HAA2 108.631 1.50 +HEA HAA1 CAA HAA2 107.419 2.31 +HEA CAA CBA CGA 114.716 3.00 +HEA CAA CBA HBA1 108.790 1.50 +HEA CAA CBA HBA2 108.790 1.50 +HEA CGA CBA HBA1 108.586 1.50 +HEA CGA CBA HBA2 108.586 1.50 +HEA HBA1 CBA HBA2 107.505 1.50 +HEA CBA CGA O1A 117.968 3.00 +HEA CBA CGA O2A 117.968 3.00 +HEA O1A CGA O2A 124.063 1.82 +HEA C1B NB C4B 105.249 3.00 +HEA CHB C1B NB 122.751 3.00 +HEA CHB C1B C2B 128.506 3.00 +HEA NB C1B C2B 108.743 1.50 +HEA C1B C2B C3B 108.632 3.00 +HEA C1B C2B CMB 126.744 1.50 +HEA C3B C2B CMB 124.624 3.00 +HEA C2B C3B C4B 108.632 3.00 +HEA C2B C3B C11 125.684 3.00 +HEA C4B C3B C11 125.684 3.00 +HEA CHC C4B NB 122.751 3.00 +HEA CHC C4B C3B 128.506 3.00 +HEA NB C4B C3B 108.743 1.50 +HEA C2B CMB HMB1 109.572 1.50 +HEA C2B CMB HMB2 109.572 1.50 +HEA C2B CMB HMB3 109.572 1.50 +HEA HMB1 CMB HMB2 109.322 1.87 +HEA HMB1 CMB HMB3 109.322 1.87 +HEA HMB2 CMB HMB3 109.322 1.87 +HEA C1C NC C4C 105.796 3.00 +HEA CHC C1C NC 122.477 3.00 +HEA CHC C1C C2C 128.232 3.00 +HEA NC C1C C2C 109.291 1.50 +HEA C1C C2C C3C 108.186 3.00 +HEA C1C C2C CMC 126.778 1.50 +HEA C3C C2C CMC 125.036 3.00 +HEA C2C C3C C4C 107.432 3.00 +HEA C2C C3C CAC 125.770 3.00 +HEA C4C C3C CAC 126.798 3.00 +HEA CHD C4C NC 121.757 3.00 +HEA CHD C4C C3C 128.949 3.00 +HEA NC C4C C3C 109.294 2.29 +HEA C2C CMC HMC1 109.572 1.50 +HEA C2C CMC HMC2 109.572 1.50 +HEA C2C CMC HMC3 109.572 1.50 +HEA HMC1 CMC HMC2 109.322 1.87 +HEA HMC1 CMC HMC3 109.322 1.87 +HEA HMC2 CMC HMC3 109.322 1.87 +HEA C3C CAC CBC 127.109 3.00 +HEA C3C CAC HAC 116.019 1.61 +HEA CBC CAC HAC 116.872 2.59 +HEA CAC CBC HBC1 119.970 1.50 +HEA CAC CBC HBC2 119.970 1.50 +HEA HBC1 CBC HBC2 120.061 1.50 +HEA C1D ND C4D 105.249 3.00 +HEA CHD C1D ND 122.751 3.00 +HEA CHD C1D C2D 128.506 3.00 +HEA ND C1D C2D 108.743 1.50 +HEA C1D C2D C3D 108.632 3.00 +HEA C1D C2D CMD 126.624 1.50 +HEA C3D C2D CMD 124.744 3.00 +HEA C2D C3D C4D 108.632 3.00 +HEA C2D C3D CAD 125.990 1.50 +HEA C4D C3D CAD 125.377 3.00 +HEA CHA C4D ND 122.751 3.00 +HEA CHA C4D C3D 128.506 3.00 +HEA ND C4D C3D 108.743 1.50 +HEA C2D CMD HMD1 109.572 1.50 +HEA C2D CMD HMD2 109.572 1.50 +HEA C2D CMD HMD3 109.572 1.50 +HEA HMD1 CMD HMD2 109.322 1.87 +HEA HMD1 CMD HMD3 109.322 1.87 +HEA HMD2 CMD HMD3 109.322 1.87 +HEA C3D CAD CBD 113.932 3.00 +HEA C3D CAD HAD1 109.001 1.50 +HEA C3D CAD HAD2 109.001 1.50 +HEA CBD CAD HAD1 108.631 1.50 +HEA CBD CAD HAD2 108.631 1.50 +HEA HAD1 CAD HAD2 107.419 2.31 +HEA CAD CBD CGD 114.716 3.00 +HEA CAD CBD HBD1 108.790 1.50 +HEA CAD CBD HBD2 108.790 1.50 +HEA CGD CBD HBD1 108.586 1.50 +HEA CGD CBD HBD2 108.586 1.50 +HEA HBD1 CBD HBD2 107.505 1.50 +HEA CBD CGD O1D 117.968 3.00 +HEA CBD CGD O2D 117.968 3.00 +HEA O1D CGD O2D 124.063 1.82 +HEA C3B C11 O11 108.273 2.37 +HEA C3B C11 C12 111.578 1.85 +HEA C3B C11 H11 108.777 1.50 +HEA O11 C11 C12 110.778 3.00 +HEA O11 C11 H11 108.156 1.50 +HEA C12 C11 H11 107.263 1.50 +HEA C11 O11 HO1 108.896 3.00 +HEA C11 C12 C13 113.393 3.00 +HEA C11 C12 H121 108.970 1.50 +HEA C11 C12 H122 108.970 1.50 +HEA C13 C12 H121 108.873 1.50 +HEA C13 C12 H122 108.873 1.50 +HEA H121 C12 H122 107.693 2.03 +HEA C12 C13 C14 113.337 3.00 +HEA C12 C13 H131 108.870 1.50 +HEA C12 C13 H132 108.870 1.50 +HEA C14 C13 H131 109.189 1.50 +HEA C14 C13 H132 109.189 1.50 +HEA H131 C13 H132 107.682 2.95 +HEA C13 C14 C15 128.138 1.50 +HEA C13 C14 H14 115.645 2.32 +HEA C15 C14 H14 116.218 1.50 +HEA C14 C15 C16 121.019 1.50 +HEA C14 C15 C26 123.875 1.50 +HEA C16 C15 C26 115.106 1.50 +HEA C15 C16 C17 113.569 3.00 +HEA C15 C16 H161 108.787 1.50 +HEA C15 C16 H162 108.787 1.50 +HEA C17 C16 H161 108.900 1.50 +HEA C17 C16 H162 108.900 1.50 +HEA H161 C16 H162 107.670 1.50 +HEA C16 C17 C18 112.257 3.00 +HEA C16 C17 H171 109.163 1.50 +HEA C16 C17 H172 109.163 1.50 +HEA C18 C17 H171 109.189 1.50 +HEA C18 C17 H172 109.189 1.50 +HEA H171 C17 H172 107.682 2.95 +HEA C17 C18 C19 128.138 1.50 +HEA C17 C18 H18 115.645 2.32 +HEA C19 C18 H18 116.218 1.50 +HEA C18 C19 C20 121.019 1.50 +HEA C18 C19 C27 123.875 1.50 +HEA C20 C19 C27 115.106 1.50 +HEA C19 C20 C21 113.569 3.00 +HEA C19 C20 H201 108.787 1.50 +HEA C19 C20 H202 108.787 1.50 +HEA C21 C20 H201 108.900 1.50 +HEA C21 C20 H202 108.900 1.50 +HEA H201 C20 H202 107.670 1.50 +HEA C20 C21 C22 112.257 3.00 +HEA C20 C21 H211 109.163 1.50 +HEA C20 C21 H212 109.163 1.50 +HEA C22 C21 H211 109.189 1.50 +HEA C22 C21 H212 109.189 1.50 +HEA H211 C21 H212 107.682 2.95 +HEA C21 C22 C23 128.168 1.83 +HEA C21 C22 H22 115.670 2.32 +HEA C23 C22 H22 116.162 1.50 +HEA C22 C23 C24 122.695 2.79 +HEA C22 C23 C25 122.691 2.79 +HEA C24 C23 C25 114.605 1.50 +HEA C23 C24 H241 109.631 1.50 +HEA C23 C24 H242 109.631 1.50 +HEA C23 C24 H243 109.631 1.50 +HEA H241 C24 H242 109.310 2.16 +HEA H241 C24 H243 109.310 2.16 +HEA H242 C24 H243 109.310 2.16 +HEA C23 C25 H251 109.631 1.50 +HEA C23 C25 H252 109.631 1.50 +HEA C23 C25 H253 109.631 1.50 +HEA H251 C25 H252 109.310 2.16 +HEA H251 C25 H253 109.310 2.16 +HEA H252 C25 H253 109.310 2.16 +HEA C15 C26 H261 109.593 1.50 +HEA C15 C26 H262 109.593 1.50 +HEA C15 C26 H263 109.593 1.50 +HEA H261 C26 H262 109.310 2.16 +HEA H261 C26 H263 109.310 2.16 +HEA H262 C26 H263 109.310 2.16 +HEA C19 C27 H271 109.593 1.50 +HEA C19 C27 H272 109.593 1.50 +HEA C19 C27 H273 109.593 1.50 +HEA H271 C27 H272 109.310 2.16 +HEA H271 C27 H273 109.310 2.16 +HEA H272 C27 H273 109.310 2.16 +HEA NB FE NA 90.1 6.05 +HEA NB FE ND 180.0 9.32 +HEA NB FE NC 90.1 6.05 +HEA NA FE ND 90.1 6.05 +HEA NA FE NC 180.0 9.32 +HEA ND FE NC 90.1 6.05 loop_ _chem_comp_tor.comp_id @@ -745,90 +752,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEA sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HEA sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HEA sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HEA sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HEA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HEA sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 -HEA const_15 C2B C1B NB C4B 0.000 0.0 1 -HEA const_95 C3B C4B NB C1B 0.000 0.0 1 -HEA const_17 NB C1B C2B C3B 0.000 0.0 1 -HEA const_20 CHB C1B C2B CMB 0.000 0.0 1 -HEA const_21 C1B C2B C3B C4B 0.000 0.0 1 -HEA const_24 CMB C2B C3B C11 0.000 0.0 1 -HEA sp2_sp3_13 C1B C2B CMB HMB1 150.000 20.0 6 -HEA const_25 C2B C3B C4B NB 0.000 0.0 1 -HEA const_28 C11 C3B C4B CHC 0.000 0.0 1 -HEA sp2_sp3_19 C2B C3B C11 O11 150.000 20.0 6 -HEA sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HEA sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HEA sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HEA sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HEA const_29 C2C C1C NC C4C 0.000 0.0 1 -HEA const_97 C3C C4C NC C1C 0.000 0.0 1 -HEA const_31 NC C1C C2C C3C 0.000 0.0 1 -HEA const_34 CHC C1C C2C CMC 0.000 0.0 1 -HEA const_35 C1C C2C C3C C4C 0.000 0.0 1 -HEA const_38 CMC C2C C3C CAC 0.000 0.0 1 -HEA sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -HEA const_39 C2C C3C C4C NC 0.000 0.0 1 -HEA const_42 CAC C3C C4C CHD 0.000 0.0 1 -HEA sp2_sp2_99 C2C C3C CAC CBC 180.000 5.0 2 -HEA sp2_sp2_102 C4C C3C CAC HAC 180.000 5.0 2 -HEA sp2_sp2_103 C3C CAC CBC HBC1 180.000 5.0 2 -HEA sp2_sp2_106 HAC CAC CBC HBC2 180.000 5.0 2 -HEA sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HEA sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HEA sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HEA sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HEA const_43 C2D C1D ND C4D 0.000 0.0 1 -HEA const_107 C3D C4D ND C1D 0.000 0.0 1 -HEA const_45 ND C1D C2D C3D 0.000 0.0 1 -HEA const_48 CHD C1D C2D CMD 0.000 0.0 1 -HEA const_49 C1D C2D C3D C4D 0.000 0.0 1 -HEA const_52 CMD C2D C3D CAD 0.000 0.0 1 -HEA sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -HEA const_53 C2D C3D C4D ND 0.000 0.0 1 -HEA const_56 CAD C3D C4D CHA 0.000 0.0 1 -HEA sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -HEA sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HEA sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -HEA sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HEA sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HEA sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HEA sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HEA sp3_sp3_20 C12 C11 O11 HO1 60.000 10.0 3 -HEA sp3_sp3_25 O11 C11 C12 C13 60.000 10.0 3 -HEA sp3_sp3_31 C11 C12 C13 C14 180.000 10.0 3 -HEA sp2_sp3_50 C15 C14 C13 C12 120.000 20.0 6 -HEA sp2_sp2_109 C13 C14 C15 C16 180.000 5.0 2 -HEA sp2_sp2_112 H14 C14 C15 C26 180.000 5.0 2 -HEA sp2_sp3_56 C14 C15 C16 C17 120.000 20.0 6 -HEA sp2_sp3_61 C14 C15 C26 H261 0.000 20.0 6 -HEA sp3_sp3_40 C15 C16 C17 C18 180.000 10.0 3 -HEA sp2_sp3_68 C19 C18 C17 C16 120.000 20.0 6 -HEA sp2_sp2_113 C17 C18 C19 C20 180.000 5.0 2 -HEA sp2_sp2_116 H18 C18 C19 C27 180.000 5.0 2 -HEA const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HEA const_89 C3A C4A NA C1A 0.000 0.0 1 -HEA sp2_sp3_74 C18 C19 C20 C21 120.000 20.0 6 -HEA sp2_sp3_79 C18 C19 C27 H271 0.000 20.0 6 -HEA sp3_sp3_49 C19 C20 C21 C22 180.000 10.0 3 -HEA sp2_sp3_86 C23 C22 C21 C20 120.000 20.0 6 -HEA sp2_sp2_117 C21 C22 C23 C24 180.000 5.0 2 -HEA sp2_sp2_120 H22 C22 C23 C25 180.000 5.0 2 -HEA sp2_sp3_91 C22 C23 C24 H241 0.000 20.0 6 -HEA sp2_sp3_97 C22 C23 C25 H251 0.000 20.0 6 -HEA const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HEA const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HEA sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HEA const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HEA const_10 CAA C2A C3A CMA 0.000 0.0 1 -HEA const_11 C2A C3A C4A NA 0.000 0.0 1 -HEA const_14 CMA C3A C4A CHB 0.000 0.0 1 -HEA sp2_sp2_91 C2A C3A CMA OMA 180.000 5.0 2 -HEA sp2_sp2_94 C4A C3A CMA HMA 180.000 5.0 2 +HEA sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEA sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEA sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEA const_0 CHB C1B NB C4B 180.000 0.0 1 +HEA const_1 CHC C4B NB C1B 180.000 0.0 1 +HEA const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEA const_3 CMB C2B C3B C11 0.000 0.0 1 +HEA sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEA const_4 C11 C3B C4B CHC 0.000 0.0 1 +HEA sp2_sp3_3 C2B C3B C11 O11 150.000 20.0 6 +HEA sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +HEA sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +HEA const_5 CHC C1C NC C4C 180.000 0.0 1 +HEA const_6 CHD C4C NC C1C 180.000 0.0 1 +HEA const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEA const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEA sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HEA const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEA sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +HEA sp2_sp2_6 C3C CAC CBC HBC1 180.000 5.0 2 +HEA sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HEA sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HEA const_10 CHD C1D ND C4D 180.000 0.0 1 +HEA const_11 CHA C4D ND C1D 180.000 0.0 1 +HEA const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEA const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEA sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HEA const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEA sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HEA sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HEA sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HEA sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +HEA sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +HEA sp3_sp3_3 C12 C11 O11 HO1 60.000 10.0 3 +HEA sp3_sp3_4 O11 C11 C12 C13 60.000 10.0 3 +HEA sp3_sp3_5 C11 C12 C13 C14 180.000 10.0 3 +HEA sp2_sp3_8 C15 C14 C13 C12 120.000 20.0 6 +HEA sp2_sp2_11 C13 C14 C15 C16 180.000 5.0 2 +HEA sp2_sp3_9 C14 C15 C16 C17 120.000 20.0 6 +HEA sp2_sp3_10 C14 C15 C26 H261 0.000 20.0 6 +HEA sp3_sp3_6 C15 C16 C17 C18 180.000 10.0 3 +HEA sp2_sp3_11 C19 C18 C17 C16 120.000 20.0 6 +HEA sp2_sp2_12 C17 C18 C19 C20 180.000 5.0 2 +HEA const_15 CHA C1A NA C4A 180.000 0.0 1 +HEA const_16 CHB C4A NA C1A 180.000 0.0 1 +HEA sp2_sp3_12 C18 C19 C20 C21 120.000 20.0 6 +HEA sp2_sp3_13 C18 C19 C27 H271 0.000 20.0 6 +HEA sp3_sp3_7 C19 C20 C21 C22 180.000 10.0 3 +HEA sp2_sp3_14 C23 C22 C21 C20 120.000 20.0 6 +HEA sp2_sp2_13 C21 C22 C23 C24 180.000 5.0 2 +HEA sp2_sp3_15 C22 C23 C24 H241 0.000 20.0 6 +HEA sp2_sp3_16 C22 C23 C25 H251 0.000 20.0 6 +HEA const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEA sp2_sp3_17 C1A C2A CAA CBA -90.000 20.0 6 +HEA const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEA const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEA sp2_sp2_14 C2A C3A CMA OMA 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -845,6 +826,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HEA plan-20 FE 0.060 +HEA plan-20 NA 0.060 +HEA plan-20 C1A 0.060 +HEA plan-20 C4A 0.060 +HEA plan-21 FE 0.060 +HEA plan-21 NB 0.060 +HEA plan-21 C1B 0.060 +HEA plan-21 C4B 0.060 +HEA plan-22 FE 0.060 +HEA plan-22 NC 0.060 +HEA plan-22 C1C 0.060 +HEA plan-22 C4C 0.060 +HEA plan-23 FE 0.060 +HEA plan-23 ND 0.060 +HEA plan-23 C1D 0.060 +HEA plan-23 C4D 0.060 HEA plan-1 C11 0.020 HEA plan-1 C1B 0.020 HEA plan-1 C2B 0.020 @@ -973,14 +970,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEA acedrg 287 "dictionary generator" -HEA acedrg_database 12 "data source" -HEA rdkit 2019.09.1 "Chemoinformatics tool" -HEA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HEA servalcat 0.4.62 'optimization tool' +HEA acedrg 311 'dictionary generator' +HEA 'acedrg_database' 12 'data source' +HEA rdkit 2019.09.1 'Chemoinformatics tool' +HEA servalcat 0.4.93 'optimization tool' +HEA metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEB.cif b/h/HEB.cif index c9270a3483..acdc8bd380 100644 --- a/h/HEB.cif +++ b/h/HEB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HEB HEB "HEME B/C" NON-POLYMER 74 42 . data_comp_HEB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEB FE FE FE FE 2.00 -6.361 7.099 2.175 -HEB CHA CHA C C1 0 -9.345 8.135 3.435 -HEB CHB CHB C C1 0 -6.129 4.750 4.467 -HEB CHC CHC C C1 0 -3.238 7.005 1.346 -HEB CHD CHD C C1 0 -7.222 8.508 -0.872 -HEB NA NA N NRD5 -1 -7.587 6.510 3.728 -HEB C1A C1A C CR5 0 -8.725 7.103 4.152 -HEB C2A C2A C CR5 0 -9.145 6.487 5.315 -HEB C3A C3A C CR5 0 -8.232 5.511 5.606 -HEB C4A C4A C CR5 0 -7.285 5.529 4.611 -HEB CMA CMA C CH3 0 -8.278 4.592 6.800 -HEB CAA CAA C CH2 0 -10.379 6.831 6.110 -HEB CBA CBA C CH2 0 -11.627 6.068 5.676 -HEB CGA CGA C C 0 -12.877 6.372 6.497 -HEB O1A O1A O O 0 -13.014 5.787 7.592 -HEB O2A O2A O OC -1 -13.699 7.190 6.033 -HEB NB NB N NRD5 0 -4.922 6.067 2.823 -HEB C1B C1B C CR5 0 -4.974 5.040 3.718 -HEB C2B C2B C CR5 0 -3.753 4.409 3.760 -HEB C3B C3B C CR5 0 -2.930 5.060 2.882 -HEB C4B C4B C CR5 0 -3.655 6.098 2.330 -HEB CMB CMB C CH3 0 -3.374 3.225 4.612 -HEB CAB CAB C CH2 0 -1.493 4.717 2.573 -HEB CBB CBB C CH3 0 -1.360 3.769 1.388 -HEB NC NC N NRD5 -1 -5.366 7.662 0.450 -HEB C1C C1C C CR5 0 -4.021 7.608 0.355 -HEB C2C C2C C CR5 0 -3.616 8.163 -0.854 -HEB C3C C3C C CR5 0 -4.770 8.633 -1.522 -HEB C4C C4C C CR5 0 -5.841 8.256 -0.714 -HEB CMC CMC C CH3 0 -2.205 8.297 -1.360 -HEB CAC CAC C C1 0 -4.750 9.275 -2.860 -HEB CBC CBC C C2 0 -5.626 9.295 -3.836 -HEB ND ND N NRD5 0 -8.035 8.173 1.389 -HEB C1D C1D C CR5 0 -8.216 8.622 0.116 -HEB C2D C2D C CR5 0 -9.456 9.208 0.018 -HEB C3D C3D C CR5 0 -10.052 9.114 1.245 -HEB C4D C4D C CR5 0 -9.156 8.487 2.089 -HEB CMD CMD C CH3 0 -10.067 9.846 -1.204 -HEB CAD CAD C CH2 0 -11.430 9.604 1.614 -HEB CBD CBD C CH2 0 -12.524 8.552 1.450 -HEB CGD CGD C C 0 -13.907 8.998 1.915 -HEB O1D O1D O O 0 -14.591 9.693 1.134 -HEB O2D O2D O OC -1 -14.285 8.645 3.052 -HEB HHA HHA H H 0 -10.062 8.566 3.877 -HEB HHB HHB H H 0 -6.087 3.981 5.015 -HEB HHC HHC H H 0 -2.303 7.117 1.255 -HEB HHD HHD H H 0 -7.480 8.748 -1.748 -HEB HMA1 HMA1 H H 0 -7.710 3.821 6.651 -HEB HMA2 HMA2 H H 0 -9.187 4.283 6.944 -HEB HMA3 HMA3 H H 0 -7.972 5.068 7.589 -HEB HAA1 HAA1 H H 0 -10.558 7.793 6.032 -HEB HAA2 HAA2 H H 0 -10.219 6.657 7.064 -HEB HBA1 HBA1 H H 0 -11.443 5.102 5.732 -HEB HBA2 HBA2 H H 0 -11.814 6.278 4.732 -HEB HMB1 HMB1 H H 0 -2.770 2.643 4.123 -HEB HMB2 HMB2 H H 0 -4.165 2.718 4.850 -HEB HMB3 HMB3 H H 0 -2.935 3.534 5.421 -HEB HAB HAB H H 0 -1.073 4.304 3.362 -HEB HAB2 HAB2 H H 0 -0.996 5.543 2.377 -HEB HBB1 HBB1 H H 0 -0.418 3.577 1.229 -HEB HBB2 HBB2 H H 0 -1.745 4.183 0.594 -HEB HBB3 HBB3 H H 0 -1.832 2.938 1.581 -HEB HMC1 HMC1 H H 0 -2.182 8.146 -2.319 -HEB HMC2 HMC2 H H 0 -1.632 7.644 -0.929 -HEB HMC3 HMC3 H H 0 -1.874 9.190 -1.168 -HEB HAC HAC H H 0 -3.936 9.689 -3.102 -HEB HBC1 HBC1 H H 0 -5.427 9.756 -4.634 -HEB HBC2 HBC2 H H 0 -6.455 8.859 -3.739 -HEB HMD1 HMD1 H H 0 -11.006 9.609 -1.266 -HEB HMD2 HMD2 H H 0 -9.617 9.536 -2.005 -HEB HMD3 HMD3 H H 0 -9.983 10.811 -1.142 -HEB HAD1 HAD1 H H 0 -11.662 10.387 1.070 -HEB HAD2 HAD2 H H 0 -11.427 9.909 2.547 -HEB HBD1 HBD1 H H 0 -12.267 7.747 1.956 -HEB HBD2 HBD2 H H 0 -12.579 8.299 0.499 +HEB FE FE FE FE 2.00 -6.496 7.127 2.135 +HEB CHA CHA C C1 0 -9.547 7.880 3.450 +HEB CHB CHB C C1 0 -5.861 5.087 4.802 +HEB CHC CHC C C1 0 -3.443 6.385 0.838 +HEB CHD CHD C C1 0 -7.174 9.133 -0.556 +HEB NA NA N NRD5 -1 -7.544 6.564 3.859 +HEB C1A C1A C CR5 0 -8.775 7.002 4.224 +HEB C2A C2A C CR5 0 -9.109 6.447 5.445 +HEB C3A C3A C CR5 0 -8.067 5.648 5.826 +HEB C4A C4A C CR5 0 -7.110 5.729 4.841 +HEB CMA CMA C CH3 0 -7.992 4.842 7.098 +HEB CAA CAA C CH2 0 -10.392 6.679 6.203 +HEB CBA CBA C CH2 0 -11.559 5.785 5.785 +HEB CGA CGA C C 0 -12.895 6.500 5.598 +HEB O1A O1A O O 0 -13.613 6.675 6.605 +HEB O2A O2A O OC -1 -13.202 6.875 4.447 +HEB NB NB N NRD5 1 -4.898 5.923 2.731 +HEB C1B C1B C CR5 0 -4.831 5.151 3.850 +HEB C2B C2B C CR5 0 -3.629 4.482 3.869 +HEB C3B C3B C CR5 0 -2.937 4.855 2.750 +HEB C4B C4B C CR5 0 -3.734 5.747 2.055 +HEB CMB CMB C CH3 0 -3.146 3.524 4.929 +HEB CAB CAB C CH2 0 -1.565 4.376 2.344 +HEB CBB CBB C CH3 0 -1.615 3.170 1.415 +HEB NC NC N NRD5 -1 -5.451 7.671 0.400 +HEB C1C C1C C CR5 0 -4.211 7.257 0.047 +HEB C2C C2C C CR5 0 -3.855 7.818 -1.180 +HEB C3C C3C C CR5 0 -4.944 8.616 -1.623 +HEB C4C C4C C CR5 0 -5.900 8.513 -0.612 +HEB CMC CMC C CH3 0 -2.566 7.594 -1.924 +HEB CAC CAC C C1 0 -5.100 9.456 -2.850 +HEB CBC CBC C C2 0 -4.285 9.894 -3.787 +HEB ND ND N NRD5 1 -8.106 8.324 1.540 +HEB C1D C1D C CR5 0 -8.201 9.056 0.398 +HEB C2D C2D C CR5 0 -9.432 9.668 0.352 +HEB C3D C3D C CR5 0 -10.103 9.322 1.491 +HEB C4D C4D C CR5 0 -9.273 8.489 2.216 +HEB CMD CMD C CH3 0 -9.955 10.571 -0.737 +HEB CAD CAD C CH2 0 -11.495 9.756 1.878 +HEB CBD CBD C CH2 0 -12.590 8.791 1.432 +HEB CGD CGD C C 0 -14.005 9.359 1.508 +HEB O1D O1D O O 0 -14.391 10.094 0.575 +HEB O2D O2D O OC -1 -14.705 9.060 2.498 +HEB HHA HHA H H 0 -10.394 8.088 3.816 +HEB HHB HHB H H 0 -5.682 4.528 5.543 +HEB HHC HHC H H 0 -2.578 6.205 0.502 +HEB HHD HHD H H 0 -7.354 9.715 -1.279 +HEB HMA1 HMA1 H H 0 -7.442 4.055 6.961 +HEB HMA2 HMA2 H H 0 -8.879 4.554 7.364 +HEB HMA3 HMA3 H H 0 -7.606 5.385 7.804 +HEB HAA1 HAA1 H H 0 -10.662 7.618 6.097 +HEB HAA2 HAA2 H H 0 -10.235 6.555 7.164 +HEB HBA1 HBA1 H H 0 -11.676 5.085 6.468 +HEB HBA2 HBA2 H H 0 -11.329 5.334 4.940 +HEB HMB1 HMB1 H H 0 -2.565 2.854 4.535 +HEB HMB2 HMB2 H H 0 -3.901 3.073 5.339 +HEB HMB3 HMB3 H H 0 -2.656 4.012 5.610 +HEB HAB HAB H H 0 -1.044 4.140 3.145 +HEB HAB2 HAB2 H H 0 -1.086 5.107 1.891 +HEB HBB1 HBB1 H H 0 -0.707 2.900 1.183 +HEB HBB2 HBB2 H H 0 -2.101 3.404 0.603 +HEB HBB3 HBB3 H H 0 -2.068 2.432 1.863 +HEB HMC1 HMC1 H H 0 -2.729 7.629 -2.879 +HEB HMC2 HMC2 H H 0 -2.200 6.723 -1.706 +HEB HMC3 HMC3 H H 0 -1.926 8.283 -1.682 +HEB HAC HAC H H 0 -5.984 9.730 -3.035 +HEB HBC1 HBC1 H H 0 -4.629 10.392 -4.509 +HEB HBC2 HBC2 H H 0 -3.358 9.739 -3.725 +HEB HMD1 HMD1 H H 0 -10.917 10.479 -0.815 +HEB HMD2 HMD2 H H 0 -9.554 10.333 -1.588 +HEB HMD3 HMD3 H H 0 -9.736 11.494 -0.527 +HEB HAD1 HAD1 H H 0 -11.684 10.643 1.502 +HEB HAD2 HAD2 H H 0 -11.545 9.857 2.854 +HEB HBD1 HBD1 H H 0 -12.547 7.982 1.992 +HEB HBD2 HBD2 H H 0 -12.412 8.518 0.502 loop_ _chem_comp_tree.comp_id @@ -276,10 +275,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEB FE NA SING n 1.99 0.07 1.99 0.07 -HEB FE NB SING n 1.77 0.05 1.77 0.05 -HEB FE NC SING n 1.99 0.07 1.99 0.07 -HEB FE ND SING n 1.99 0.07 1.99 0.07 +HEB FE NA SINGLE n 1.99 0.07 1.99 0.07 +HEB FE NB SINGLE n 1.99 0.07 1.99 0.07 +HEB FE NC SINGLE n 1.99 0.07 1.99 0.07 +HEB FE ND SINGLE n 1.99 0.07 1.99 0.07 HEB CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEB CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEB CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -366,148 +365,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEB C1A CHA C4D 124.237 3.00 -HEB C1A CHA HHA 117.882 3.00 -HEB C4D CHA HHA 117.882 3.00 -HEB C4A CHB C1B 124.237 3.00 -HEB C4A CHB HHB 117.882 3.00 -HEB C1B CHB HHB 117.882 3.00 -HEB C4B CHC C1C 124.237 3.00 -HEB C4B CHC HHC 117.882 3.00 -HEB C1C CHC HHC 117.882 3.00 -HEB C4C CHD C1D 124.237 3.00 -HEB C4C CHD HHD 117.882 3.00 -HEB C1D CHD HHD 117.882 3.00 -HEB C1A NA C4A 105.249 3.00 -HEB CHA C1A NA 122.751 3.00 -HEB CHA C1A C2A 128.506 3.00 -HEB NA C1A C2A 108.743 1.50 -HEB C1A C2A C3A 108.632 3.00 -HEB C1A C2A CAA 125.377 3.00 -HEB C3A C2A CAA 125.990 1.50 -HEB C2A C3A C4A 108.632 3.00 -HEB C2A C3A CMA 124.744 3.00 -HEB C4A C3A CMA 126.624 1.50 -HEB CHB C4A NA 122.751 3.00 -HEB CHB C4A C3A 128.506 3.00 -HEB NA C4A C3A 108.743 1.50 -HEB C3A CMA HMA1 109.572 1.50 -HEB C3A CMA HMA2 109.572 1.50 -HEB C3A CMA HMA3 109.572 1.50 -HEB HMA1 CMA HMA2 109.322 1.87 -HEB HMA1 CMA HMA3 109.322 1.87 -HEB HMA2 CMA HMA3 109.322 1.87 -HEB C2A CAA CBA 113.932 3.00 -HEB C2A CAA HAA1 109.001 1.50 -HEB C2A CAA HAA2 109.001 1.50 -HEB CBA CAA HAA1 108.631 1.50 -HEB CBA CAA HAA2 108.631 1.50 -HEB HAA1 CAA HAA2 107.419 2.31 -HEB CAA CBA CGA 114.716 3.00 -HEB CAA CBA HBA1 108.790 1.50 -HEB CAA CBA HBA2 108.790 1.50 -HEB CGA CBA HBA1 108.586 1.50 -HEB CGA CBA HBA2 108.586 1.50 -HEB HBA1 CBA HBA2 107.505 1.50 -HEB CBA CGA O1A 117.968 3.00 -HEB CBA CGA O2A 117.968 3.00 -HEB O1A CGA O2A 124.063 1.82 -HEB C1B NB C4B 105.249 3.00 -HEB CHB C1B NB 122.751 3.00 -HEB CHB C1B C2B 128.506 3.00 -HEB NB C1B C2B 108.743 1.50 -HEB C1B C2B C3B 108.632 3.00 -HEB C1B C2B CMB 126.624 1.50 -HEB C3B C2B CMB 124.744 3.00 -HEB C2B C3B C4B 108.632 3.00 -HEB C2B C3B CAB 125.891 1.50 -HEB C4B C3B CAB 125.476 3.00 -HEB CHC C4B NB 122.751 3.00 -HEB CHC C4B C3B 128.506 3.00 -HEB NB C4B C3B 108.743 1.50 -HEB C2B CMB HMB1 109.572 1.50 -HEB C2B CMB HMB2 109.572 1.50 -HEB C2B CMB HMB3 109.572 1.50 -HEB HMB1 CMB HMB2 109.322 1.87 -HEB HMB1 CMB HMB3 109.322 1.87 -HEB HMB2 CMB HMB3 109.322 1.87 -HEB C3B CAB CBB 112.705 1.50 -HEB C3B CAB HAB 109.068 1.50 -HEB C3B CAB HAB2 109.068 1.50 -HEB CBB CAB HAB 108.996 1.50 -HEB CBB CAB HAB2 108.996 1.50 -HEB HAB CAB HAB2 107.849 1.50 -HEB CAB CBB HBB1 109.532 1.50 -HEB CAB CBB HBB2 109.532 1.50 -HEB CAB CBB HBB3 109.532 1.50 -HEB HBB1 CBB HBB2 109.323 2.47 -HEB HBB1 CBB HBB3 109.323 2.47 -HEB HBB2 CBB HBB3 109.323 2.47 -HEB C1C NC C4C 105.796 3.00 -HEB CHC C1C NC 122.477 3.00 -HEB CHC C1C C2C 128.232 3.00 -HEB NC C1C C2C 109.291 1.50 -HEB C1C C2C C3C 108.186 3.00 -HEB C1C C2C CMC 126.778 1.50 -HEB C3C C2C CMC 125.036 3.00 -HEB C2C C3C C4C 107.432 3.00 -HEB C2C C3C CAC 125.770 3.00 -HEB C4C C3C CAC 126.798 3.00 -HEB CHD C4C NC 121.757 3.00 -HEB CHD C4C C3C 128.949 3.00 -HEB NC C4C C3C 109.294 2.29 -HEB C2C CMC HMC1 109.572 1.50 -HEB C2C CMC HMC2 109.572 1.50 -HEB C2C CMC HMC3 109.572 1.50 -HEB HMC1 CMC HMC2 109.322 1.87 -HEB HMC1 CMC HMC3 109.322 1.87 -HEB HMC2 CMC HMC3 109.322 1.87 -HEB C3C CAC CBC 127.109 3.00 -HEB C3C CAC HAC 116.019 1.61 -HEB CBC CAC HAC 116.872 2.59 -HEB CAC CBC HBC1 119.970 1.50 -HEB CAC CBC HBC2 119.970 1.50 -HEB HBC1 CBC HBC2 120.061 1.50 -HEB C1D ND C4D 105.249 3.00 -HEB CHD C1D ND 122.751 3.00 -HEB CHD C1D C2D 128.506 3.00 -HEB ND C1D C2D 108.743 1.50 -HEB C1D C2D C3D 108.632 3.00 -HEB C1D C2D CMD 126.624 1.50 -HEB C3D C2D CMD 124.744 3.00 -HEB C2D C3D C4D 108.632 3.00 -HEB C2D C3D CAD 125.990 1.50 -HEB C4D C3D CAD 125.377 3.00 -HEB CHA C4D ND 122.751 3.00 -HEB CHA C4D C3D 128.506 3.00 -HEB ND C4D C3D 108.743 1.50 -HEB C2D CMD HMD1 109.572 1.50 -HEB C2D CMD HMD2 109.572 1.50 -HEB C2D CMD HMD3 109.572 1.50 -HEB HMD1 CMD HMD2 109.322 1.87 -HEB HMD1 CMD HMD3 109.322 1.87 -HEB HMD2 CMD HMD3 109.322 1.87 -HEB C3D CAD CBD 113.932 3.00 -HEB C3D CAD HAD1 109.001 1.50 -HEB C3D CAD HAD2 109.001 1.50 -HEB CBD CAD HAD1 108.631 1.50 -HEB CBD CAD HAD2 108.631 1.50 -HEB HAD1 CAD HAD2 107.419 2.31 -HEB CAD CBD CGD 114.716 3.00 -HEB CAD CBD HBD1 108.790 1.50 -HEB CAD CBD HBD2 108.790 1.50 -HEB CGD CBD HBD1 108.586 1.50 -HEB CGD CBD HBD2 108.586 1.50 -HEB HBD1 CBD HBD2 107.505 1.50 -HEB CBD CGD O1D 117.968 3.00 -HEB CBD CGD O2D 117.968 3.00 -HEB O1D CGD O2D 124.063 1.82 -HEB NC FE ND 89.849 5.663 -HEB NC FE NA 180.0 14.239 -HEB NC FE NB 89.849 5.663 -HEB ND FE NA 89.849 5.663 -HEB ND FE NB 180.0 14.239 -HEB NA FE NB 89.849 5.663 +HEB FE NA C1A 127.3755 5.0 +HEB FE NA C4A 127.3755 5.0 +HEB FE NB C1B 127.3755 5.0 +HEB FE NB C4B 127.3755 5.0 +HEB FE NC C1C 127.1020 5.0 +HEB FE NC C4C 127.1020 5.0 +HEB FE ND C1D 127.3755 5.0 +HEB FE ND C4D 127.3755 5.0 +HEB C1A CHA C4D 124.237 3.00 +HEB C1A CHA HHA 117.882 3.00 +HEB C4D CHA HHA 117.882 3.00 +HEB C4A CHB C1B 124.237 3.00 +HEB C4A CHB HHB 117.882 3.00 +HEB C1B CHB HHB 117.882 3.00 +HEB C4B CHC C1C 124.237 3.00 +HEB C4B CHC HHC 117.882 3.00 +HEB C1C CHC HHC 117.882 3.00 +HEB C4C CHD C1D 124.237 3.00 +HEB C4C CHD HHD 117.882 3.00 +HEB C1D CHD HHD 117.882 3.00 +HEB C1A NA C4A 105.249 3.00 +HEB CHA C1A NA 122.751 3.00 +HEB CHA C1A C2A 128.506 3.00 +HEB NA C1A C2A 108.743 1.50 +HEB C1A C2A C3A 108.632 3.00 +HEB C1A C2A CAA 125.377 3.00 +HEB C3A C2A CAA 125.990 1.50 +HEB C2A C3A C4A 108.632 3.00 +HEB C2A C3A CMA 124.744 3.00 +HEB C4A C3A CMA 126.624 1.50 +HEB CHB C4A NA 122.751 3.00 +HEB CHB C4A C3A 128.506 3.00 +HEB NA C4A C3A 108.743 1.50 +HEB C3A CMA HMA1 109.572 1.50 +HEB C3A CMA HMA2 109.572 1.50 +HEB C3A CMA HMA3 109.572 1.50 +HEB HMA1 CMA HMA2 109.322 1.87 +HEB HMA1 CMA HMA3 109.322 1.87 +HEB HMA2 CMA HMA3 109.322 1.87 +HEB C2A CAA CBA 113.932 3.00 +HEB C2A CAA HAA1 109.001 1.50 +HEB C2A CAA HAA2 109.001 1.50 +HEB CBA CAA HAA1 108.631 1.50 +HEB CBA CAA HAA2 108.631 1.50 +HEB HAA1 CAA HAA2 107.419 2.31 +HEB CAA CBA CGA 114.716 3.00 +HEB CAA CBA HBA1 108.790 1.50 +HEB CAA CBA HBA2 108.790 1.50 +HEB CGA CBA HBA1 108.586 1.50 +HEB CGA CBA HBA2 108.586 1.50 +HEB HBA1 CBA HBA2 107.505 1.50 +HEB CBA CGA O1A 117.968 3.00 +HEB CBA CGA O2A 117.968 3.00 +HEB O1A CGA O2A 124.063 1.82 +HEB C1B NB C4B 105.249 3.00 +HEB CHB C1B NB 122.751 3.00 +HEB CHB C1B C2B 128.506 3.00 +HEB NB C1B C2B 108.743 1.50 +HEB C1B C2B C3B 108.632 3.00 +HEB C1B C2B CMB 126.624 1.50 +HEB C3B C2B CMB 124.744 3.00 +HEB C2B C3B C4B 108.632 3.00 +HEB C2B C3B CAB 125.891 1.50 +HEB C4B C3B CAB 125.476 3.00 +HEB CHC C4B NB 122.751 3.00 +HEB CHC C4B C3B 128.506 3.00 +HEB NB C4B C3B 108.743 1.50 +HEB C2B CMB HMB1 109.572 1.50 +HEB C2B CMB HMB2 109.572 1.50 +HEB C2B CMB HMB3 109.572 1.50 +HEB HMB1 CMB HMB2 109.322 1.87 +HEB HMB1 CMB HMB3 109.322 1.87 +HEB HMB2 CMB HMB3 109.322 1.87 +HEB C3B CAB CBB 112.705 1.50 +HEB C3B CAB HAB 109.068 1.50 +HEB C3B CAB HAB2 109.068 1.50 +HEB CBB CAB HAB 108.996 1.50 +HEB CBB CAB HAB2 108.996 1.50 +HEB HAB CAB HAB2 107.849 1.50 +HEB CAB CBB HBB1 109.532 1.50 +HEB CAB CBB HBB2 109.532 1.50 +HEB CAB CBB HBB3 109.532 1.50 +HEB HBB1 CBB HBB2 109.323 2.47 +HEB HBB1 CBB HBB3 109.323 2.47 +HEB HBB2 CBB HBB3 109.323 2.47 +HEB C1C NC C4C 105.796 3.00 +HEB CHC C1C NC 122.477 3.00 +HEB CHC C1C C2C 128.232 3.00 +HEB NC C1C C2C 109.291 1.50 +HEB C1C C2C C3C 108.186 3.00 +HEB C1C C2C CMC 126.778 1.50 +HEB C3C C2C CMC 125.036 3.00 +HEB C2C C3C C4C 107.432 3.00 +HEB C2C C3C CAC 125.770 3.00 +HEB C4C C3C CAC 126.798 3.00 +HEB CHD C4C NC 121.757 3.00 +HEB CHD C4C C3C 128.949 3.00 +HEB NC C4C C3C 109.294 2.29 +HEB C2C CMC HMC1 109.572 1.50 +HEB C2C CMC HMC2 109.572 1.50 +HEB C2C CMC HMC3 109.572 1.50 +HEB HMC1 CMC HMC2 109.322 1.87 +HEB HMC1 CMC HMC3 109.322 1.87 +HEB HMC2 CMC HMC3 109.322 1.87 +HEB C3C CAC CBC 127.109 3.00 +HEB C3C CAC HAC 116.019 1.61 +HEB CBC CAC HAC 116.872 2.59 +HEB CAC CBC HBC1 119.970 1.50 +HEB CAC CBC HBC2 119.970 1.50 +HEB HBC1 CBC HBC2 120.061 1.50 +HEB C1D ND C4D 105.249 3.00 +HEB CHD C1D ND 122.751 3.00 +HEB CHD C1D C2D 128.506 3.00 +HEB ND C1D C2D 108.743 1.50 +HEB C1D C2D C3D 108.632 3.00 +HEB C1D C2D CMD 126.624 1.50 +HEB C3D C2D CMD 124.744 3.00 +HEB C2D C3D C4D 108.632 3.00 +HEB C2D C3D CAD 125.990 1.50 +HEB C4D C3D CAD 125.377 3.00 +HEB CHA C4D ND 122.751 3.00 +HEB CHA C4D C3D 128.506 3.00 +HEB ND C4D C3D 108.743 1.50 +HEB C2D CMD HMD1 109.572 1.50 +HEB C2D CMD HMD2 109.572 1.50 +HEB C2D CMD HMD3 109.572 1.50 +HEB HMD1 CMD HMD2 109.322 1.87 +HEB HMD1 CMD HMD3 109.322 1.87 +HEB HMD2 CMD HMD3 109.322 1.87 +HEB C3D CAD CBD 113.932 3.00 +HEB C3D CAD HAD1 109.001 1.50 +HEB C3D CAD HAD2 109.001 1.50 +HEB CBD CAD HAD1 108.631 1.50 +HEB CBD CAD HAD2 108.631 1.50 +HEB HAD1 CAD HAD2 107.419 2.31 +HEB CAD CBD CGD 114.716 3.00 +HEB CAD CBD HBD1 108.790 1.50 +HEB CAD CBD HBD2 108.790 1.50 +HEB CGD CBD HBD1 108.586 1.50 +HEB CGD CBD HBD2 108.586 1.50 +HEB HBD1 CBD HBD2 107.505 1.50 +HEB CBD CGD O1D 117.968 3.00 +HEB CBD CGD O2D 117.968 3.00 +HEB O1D CGD O2D 124.063 1.82 +HEB NB FE NC 89.85 5.66 +HEB NB FE NA 89.85 5.66 +HEB NB FE ND 180.0 14.24 +HEB NC FE NA 180.0 14.24 +HEB NC FE ND 89.85 5.66 +HEB NA FE ND 89.85 5.66 loop_ _chem_comp_tor.comp_id @@ -519,76 +526,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEB sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HEB sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HEB sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HEB sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HEB sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HEB sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HEB const_15 C2B C1B NB C4B 0.000 0.0 1 -HEB const_91 C3B C4B NB C1B 0.000 0.0 1 -HEB const_17 NB C1B C2B C3B 0.000 0.0 1 -HEB const_20 CHB C1B C2B CMB 0.000 0.0 1 -HEB const_21 C1B C2B C3B C4B 0.000 0.0 1 -HEB const_24 CMB C2B C3B CAB 0.000 0.0 1 -HEB sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -HEB const_25 C2B C3B C4B NB 0.000 0.0 1 -HEB const_28 CAB C3B C4B CHC 0.000 0.0 1 -HEB sp2_sp3_26 C2B C3B CAB CBB -90.000 20.0 6 -HEB sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HEB sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HEB sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HEB sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HEB sp3_sp3_10 C3B CAB CBB HBB1 180.000 10.0 3 -HEB const_29 C2C C1C NC C4C 0.000 0.0 1 -HEB const_93 C3C C4C NC C1C 0.000 0.0 1 -HEB const_31 NC C1C C2C C3C 0.000 0.0 1 -HEB const_34 CHC C1C C2C CMC 0.000 0.0 1 -HEB const_35 C1C C2C C3C C4C 0.000 0.0 1 -HEB const_38 CMC C2C C3C CAC 0.000 0.0 1 -HEB sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 -HEB const_39 C2C C3C C4C NC 0.000 0.0 1 -HEB const_42 CAC C3C C4C CHD 0.000 0.0 1 -HEB sp2_sp2_95 C2C C3C CAC CBC 180.000 5.0 2 -HEB sp2_sp2_98 C4C C3C CAC HAC 180.000 5.0 2 -HEB sp2_sp2_99 C3C CAC CBC HBC1 180.000 5.0 2 -HEB sp2_sp2_102 HAC CAC CBC HBC2 180.000 5.0 2 -HEB sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HEB sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HEB sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HEB sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HEB const_43 C2D C1D ND C4D 0.000 0.0 1 -HEB const_103 C3D C4D ND C1D 0.000 0.0 1 -HEB const_45 ND C1D C2D C3D 0.000 0.0 1 -HEB const_48 CHD C1D C2D CMD 0.000 0.0 1 -HEB const_49 C1D C2D C3D C4D 0.000 0.0 1 -HEB const_52 CMD C2D C3D CAD 0.000 0.0 1 -HEB sp2_sp3_37 C1D C2D CMD HMD1 150.000 20.0 6 -HEB const_53 C2D C3D C4D ND 0.000 0.0 1 -HEB const_56 CAD C3D C4D CHA 0.000 0.0 1 -HEB sp2_sp3_44 C2D C3D CAD CBD -90.000 20.0 6 -HEB sp3_sp3_19 C3D CAD CBD CGD 180.000 10.0 3 -HEB sp2_sp3_50 O1D CGD CBD CAD 120.000 20.0 6 -HEB sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HEB sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HEB sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HEB sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HEB const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HEB const_89 C3A C4A NA C1A 0.000 0.0 1 -HEB const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HEB const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HEB sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HEB const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HEB const_10 CAA C2A C3A CMA 0.000 0.0 1 -HEB const_11 C2A C3A C4A NA 0.000 0.0 1 -HEB const_14 CMA C3A C4A CHB 0.000 0.0 1 -HEB sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +HEB sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEB sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEB sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEB sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEB const_0 CHB C1B NB C4B 180.000 0.0 1 +HEB const_1 CHC C4B NB C1B 180.000 0.0 1 +HEB const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEB const_3 CMB C2B C3B CAB 0.000 0.0 1 +HEB sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEB const_4 CAB C3B C4B CHC 0.000 0.0 1 +HEB sp2_sp3_3 C2B C3B CAB CBB -90.000 20.0 6 +HEB sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +HEB sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +HEB sp3_sp3_2 C3B CAB CBB HBB1 180.000 10.0 3 +HEB const_5 CHC C1C NC C4C 180.000 0.0 1 +HEB const_6 CHD C4C NC C1C 180.000 0.0 1 +HEB const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEB const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEB sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HEB const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEB sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +HEB sp2_sp2_6 C3C CAC CBC HBC1 180.000 5.0 2 +HEB sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HEB sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HEB const_10 CHD C1D ND C4D 180.000 0.0 1 +HEB const_11 CHA C4D ND C1D 180.000 0.0 1 +HEB const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEB const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEB sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HEB const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEB sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HEB sp3_sp3_3 C3D CAD CBD CGD 180.000 10.0 3 +HEB sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HEB sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +HEB sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +HEB const_15 CHA C1A NA C4A 180.000 0.0 1 +HEB const_16 CHB C4A NA C1A 180.000 0.0 1 +HEB const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEB sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 +HEB const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEB const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEB sp2_sp3_9 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HEB plan-13 FE 0.060 +HEB plan-13 NA 0.060 +HEB plan-13 C1A 0.060 +HEB plan-13 C4A 0.060 +HEB plan-14 FE 0.060 +HEB plan-14 NB 0.060 +HEB plan-14 C1B 0.060 +HEB plan-14 C4B 0.060 +HEB plan-15 FE 0.060 +HEB plan-15 NC 0.060 +HEB plan-15 C1C 0.060 +HEB plan-15 C4C 0.060 +HEB plan-16 FE 0.060 +HEB plan-16 ND 0.060 +HEB plan-16 C1D 0.060 +HEB plan-16 C4D 0.060 HEB plan-1 C1B 0.020 HEB plan-1 C2B 0.020 HEB plan-1 C3B 0.020 @@ -689,14 +690,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEB acedrg 287 "dictionary generator" -HEB acedrg_database 12 "data source" -HEB rdkit 2019.09.1 "Chemoinformatics tool" -HEB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HEB servalcat 0.4.62 'optimization tool' +HEB acedrg 311 'dictionary generator' +HEB 'acedrg_database' 12 'data source' +HEB rdkit 2019.09.1 'Chemoinformatics tool' +HEB servalcat 0.4.93 'optimization tool' +HEB metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEC.cif b/h/HEC.cif index 3b1539200b..f63aa2ca71 100644 --- a/h/HEC.cif +++ b/h/HEC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HEC HEC "PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 72 42 . data_comp_HEC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEC FE FE FE FE 2.00 2.075 -20.802 36.706 -HEC CHA CHA C C1 0 2.741 -19.609 39.836 -HEC CHB CHB C C1 0 3.262 -17.892 35.359 -HEC CHC CHC C C1 0 1.474 -22.025 33.574 -HEC CHD CHD C C1 0 0.861 -23.692 38.079 -HEC C1A C1A C CR5 0 3.066 -18.726 38.793 -HEC C2A C2A C CR5 0 3.607 -17.459 38.901 -HEC C3A C3A C CR5 0 3.760 -16.975 37.630 -HEC C4A C4A C CR5 0 3.310 -17.945 36.764 -HEC CMA CMA C CH3 0 4.319 -15.623 37.265 -HEC CAA CAA C CH2 0 3.968 -16.749 40.181 -HEC CBA CBA C CH2 0 5.371 -17.059 40.693 -HEC CGA CGA C C 0 5.715 -16.411 42.032 -HEC O1A O1A O O 0 6.359 -15.341 42.017 -HEC O2A O2A O OC -1 5.334 -16.984 43.074 -HEC C1B C1B C CR5 0 2.854 -18.848 34.410 -HEC C2B C2B C CR5 0 2.887 -18.729 33.020 -HEC C3B C3B C CR5 0 2.387 -19.941 32.470 -HEC C4B C4B C CR5 0 2.043 -20.725 33.573 -HEC CMB CMB C CH3 0 3.406 -17.552 32.239 -HEC CAB CAB C C1 0 2.186 -20.353 31.047 -HEC CBB CBB C C2 0 2.181 -19.723 29.892 -HEC C1C C1C C CR5 0 1.121 -22.903 34.617 -HEC C2C C2C C CR5 0 0.562 -24.175 34.498 -HEC C3C C3C C CR5 0 0.377 -24.700 35.802 -HEC C4C C4C C CR5 0 0.831 -23.698 36.663 -HEC CMC CMC C CH3 0 0.216 -24.899 33.223 -HEC CAC CAC C C1 0 -0.218 -26.046 36.070 -HEC CBC CBC C C2 0 -0.375 -26.785 37.145 -HEC C1D C1D C CR5 0 1.335 -22.755 39.015 -HEC C2D C2D C CR5 0 1.364 -22.872 40.387 -HEC C3D C3D C CR5 0 1.898 -21.716 40.886 -HEC C4D C4D C CR5 0 2.183 -20.899 39.808 -HEC CMD CMD C CH3 0 0.899 -24.046 41.212 -HEC CAD CAD C CH2 0 2.120 -21.381 42.340 -HEC CBD CBD C CH2 0 0.950 -20.646 42.988 -HEC CGD CGD C C 0 1.230 -20.116 44.391 -HEC O1D O1D O O 0 1.827 -19.024 44.496 -HEC O2D O2D O OC -1 0.848 -20.801 45.363 -HEC NA NA N NRD5 -1 2.883 -19.017 37.481 -HEC NB NB N NRD5 0 2.333 -20.050 34.752 -HEC NC NC N NRD5 -1 1.284 -22.606 35.928 -HEC ND ND N NRD5 0 1.835 -21.542 38.664 -HEC HHA HHA H H 0 2.929 -19.279 40.702 -HEC HHB HHB H H 0 3.525 -17.062 34.991 -HEC HHC HHC H H 0 1.279 -22.353 32.709 -HEC HHD HHD H H 0 0.449 -24.448 38.463 -HEC HMA HMA H H 0 4.728 -15.659 36.386 -HEC HMAA HMAA H H 0 4.994 -15.356 37.908 -HEC HMAB HMAB H H 0 3.603 -14.967 37.259 -HEC HAA HAA H H 0 3.320 -16.989 40.880 -HEC HAAA HAAA H H 0 3.886 -15.778 40.058 -HEC HBA HBA H H 0 6.027 -16.758 40.022 -HEC HBAA HBAA H H 0 5.467 -18.035 40.783 -HEC HMB HMB H H 0 3.797 -17.859 31.406 -HEC HMBA HMBA H H 0 4.089 -17.087 32.748 -HEC HMBB HMBB H H 0 2.676 -16.942 32.046 -HEC HAB HAB H H 0 2.059 -21.279 30.916 -HEC HBB HBB H H 0 2.069 -20.213 29.094 -HEC HBBA HBBA H H 0 2.257 -18.785 29.858 -HEC HMC HMC H H 0 0.441 -25.839 33.305 -HEC HMCA HMCA H H 0 0.714 -24.528 32.479 -HEC HMCB HMCB H H 0 -0.735 -24.811 33.048 -HEC HAC HAC H H 0 -0.590 -26.479 35.318 -HEC HBC HBC H H 0 -0.819 -27.615 37.081 -HEC HBCA HBCA H H 0 -0.028 -26.504 37.974 -HEC HMD HMD H H 0 1.520 -24.208 41.940 -HEC HMDA HMDA H H 0 0.854 -24.845 40.665 -HEC HMDB HMDB H H 0 0.019 -23.859 41.577 -HEC HAD HAD H H 0 2.925 -20.826 42.428 -HEC HADA HADA H H 0 2.298 -22.200 42.850 -HEC HBD HBD H H 0 0.178 -21.257 43.032 -HEC HBDA HBDA H H 0 0.694 -19.888 42.412 +HEC FE FE FE FE 2.00 1.994 -20.643 36.713 +HEC CHA CHA C C1 0 2.715 -19.540 39.859 +HEC CHB CHB C C1 0 3.328 -17.787 35.427 +HEC CHC CHC C C1 0 1.715 -21.935 33.562 +HEC CHD CHD C C1 0 0.910 -23.604 38.022 +HEC C1A C1A C CR5 0 3.059 -18.659 38.831 +HEC C2A C2A C CR5 0 3.598 -17.393 38.965 +HEC C3A C3A C CR5 0 3.776 -16.899 37.706 +HEC C4A C4A C CR5 0 3.347 -17.862 36.823 +HEC CMA CMA C CH3 0 4.347 -15.544 37.371 +HEC CAA CAA C CH2 0 3.935 -16.693 40.258 +HEC CBA CBA C CH2 0 5.333 -17.002 40.786 +HEC CGA CGA C C 0 5.760 -16.155 41.982 +HEC O1A O1A O O 0 6.462 -15.145 41.764 +HEC O2A O2A O OC -1 5.386 -16.516 43.118 +HEC C1B C1B C CR5 0 2.989 -18.756 34.477 +HEC C2B C2B C CR5 0 3.087 -18.630 33.092 +HEC C3B C3B C CR5 0 2.648 -19.849 32.519 +HEC C4B C4B C CR5 0 2.260 -20.633 33.604 +HEC CMB CMB C CH3 0 3.634 -17.444 32.344 +HEC CAB CAB C C1 0 2.523 -20.260 31.090 +HEC CBB CBB C C2 0 2.497 -19.607 29.949 +HEC C1C C1C C CR5 0 1.348 -22.804 34.595 +HEC C2C C2C C CR5 0 0.835 -24.093 34.448 +HEC C3C C3C C CR5 0 0.615 -24.617 35.746 +HEC C4C C4C C CR5 0 0.978 -23.587 36.613 +HEC CMC CMC C CH3 0 0.615 -24.821 33.150 +HEC CAC CAC C C1 0 0.063 -25.934 36.183 +HEC CBC CBC C C2 0 -0.631 -26.879 35.587 +HEC C1D C1D C CR5 0 1.350 -22.672 38.968 +HEC C2D C2D C CR5 0 1.338 -22.794 40.338 +HEC C3D C3D C CR5 0 1.852 -21.646 40.860 +HEC C4D C4D C CR5 0 2.166 -20.824 39.794 +HEC CMD CMD C CH3 0 0.862 -23.967 41.158 +HEC CAD CAD C CH2 0 2.030 -21.332 42.324 +HEC CBD CBD C CH2 0 0.852 -20.591 42.952 +HEC CGD CGD C C 0 1.061 -20.186 44.408 +HEC O1D O1D O O 0 1.650 -19.108 44.637 +HEC O2D O2D O OC -1 0.633 -20.951 45.297 +HEC NA NA N NRD5 -1 2.896 -18.947 37.511 +HEC NB NB N NRD5 1 2.468 -19.966 34.807 +HEC NC NC N NRD5 -1 1.427 -22.473 35.910 +HEC ND ND N NRD5 1 1.854 -21.452 38.625 +HEC HHA HHA H H 0 2.878 -19.218 40.733 +HEC HHB HHB H H 0 3.539 -16.938 35.070 +HEC HHC HHC H H 0 1.549 -22.259 32.691 +HEC HHD HHD H H 0 0.456 -24.351 38.381 +HEC HMA HMA H H 0 4.710 -15.546 36.472 +HEC HMAA HMAA H H 0 5.061 -15.322 37.990 +HEC HMAB HMAB H H 0 3.648 -14.872 37.434 +HEC HAA HAA H H 0 3.279 -16.943 40.945 +HEC HAAA HAAA H H 0 3.850 -15.722 40.142 +HEC HBA HBA H H 0 5.984 -16.867 40.058 +HEC HBAA HBAA H H 0 5.372 -17.951 41.044 +HEC HMB HMB H H 0 4.022 -17.734 31.505 +HEC HMBA HMBA H H 0 4.324 -17.008 32.869 +HEC HMBB HMBB H H 0 2.918 -16.813 32.166 +HEC HAB HAB H H 0 2.487 -21.192 30.944 +HEC HBB HBB H H 0 2.453 -20.084 29.137 +HEC HBBA HBBA H H 0 2.487 -18.665 29.939 +HEC HMC HMC H H 0 0.688 -25.777 33.291 +HEC HMCA HMCA H H 0 1.285 -24.554 32.500 +HEC HMCB HMCB H H 0 -0.269 -24.613 32.805 +HEC HAC HAC H H 0 0.276 -26.181 37.069 +HEC HBC HBC H H 0 -0.840 -27.671 36.055 +HEC HBCA HBCA H H 0 -0.949 -26.755 34.709 +HEC HMD HMD H H 0 1.550 -24.224 41.793 +HEC HMDA HMDA H H 0 0.667 -24.725 40.588 +HEC HMDB HMDB H H 0 0.058 -23.717 41.643 +HEC HAD HAD H H 0 2.840 -20.788 42.444 +HEC HADA HADA H H 0 2.185 -22.160 42.828 +HEC HBD HBD H H 0 0.053 -21.164 42.898 +HEC HBDA HBDA H H 0 0.671 -19.780 42.423 loop_ _chem_comp_tree.comp_id @@ -272,10 +271,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEC FE NA SING n 2.04 0.09 2.04 0.09 -HEC FE NB SING n 2.04 0.09 2.04 0.09 -HEC FE NC SING n 2.04 0.09 2.04 0.09 -HEC FE ND SING n 2.04 0.09 2.04 0.09 +HEC FE NA SINGLE n 1.9 0.06 1.9 0.06 +HEC FE NB SINGLE n 1.9 0.06 1.9 0.06 +HEC FE NC SINGLE n 1.9 0.06 1.9 0.06 +HEC FE ND SINGLE n 1.9 0.06 1.9 0.06 HEC CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEC CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEC CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -498,12 +497,12 @@ HEC C1A NA C4A 105.249 3.00 HEC C1B NB C4B 105.796 3.00 HEC C1C NC C4C 105.796 3.00 HEC C1D ND C4D 105.249 3.00 -HEC NA FE ND 90.0 5.0 -HEC NA FE NB 90.0 5.0 -HEC NA FE NC 180.0 5.0 -HEC ND FE NB 180.0 5.0 -HEC ND FE NC 90.0 5.0 -HEC NB FE NC 90.0 5.0 +HEC NA FE NB 87.8 5.52 +HEC NA FE NC 157.26 7.8 +HEC NA FE ND 87.8 5.52 +HEC NB FE NC 87.8 5.52 +HEC NB FE ND 157.26 7.8 +HEC NC FE ND 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -563,6 +562,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HEC plan-15 FE 0.060 +HEC plan-15 NA 0.060 +HEC plan-15 C1A 0.060 +HEC plan-15 C4A 0.060 +HEC plan-16 FE 0.060 +HEC plan-16 NB 0.060 +HEC plan-16 C1B 0.060 +HEC plan-16 C4B 0.060 +HEC plan-17 FE 0.060 +HEC plan-17 NC 0.060 +HEC plan-17 C1C 0.060 +HEC plan-17 C4C 0.060 +HEC plan-18 FE 0.060 +HEC plan-18 ND 0.060 +HEC plan-18 C1D 0.060 +HEC plan-18 C4D 0.060 HEC plan-1 C1B 0.020 HEC plan-1 C2B 0.020 HEC plan-1 C3B 0.020 @@ -671,8 +686,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEC acedrg 301 'dictionary generator' +HEC acedrg 311 'dictionary generator' HEC 'acedrg_database' 12 'data source' -HEC rdkit 2023.03.3 'Chemoinformatics tool' -HEC servalcat 0.4.83 'optimization tool' -HEC metalCoord 0.1.44 'metal coordination analysis' +HEC rdkit 2019.09.1 'Chemoinformatics tool' +HEC servalcat 0.4.93 'optimization tool' +HEC metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEG.cif b/h/HEG.cif index 4dd5041435..5107c9799c 100644 --- a/h/HEG.cif +++ b/h/HEG.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HEG HEG "PROTOPORPHYRIN IX CONTAINING MG" NON-POLYMER 72 42 . data_comp_HEG - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEG MG MG MG MG 2.00 -2.186 4.996 23.892 -HEG CHA CHA C C1 0 -2.690 3.936 20.697 -HEG CHB CHB C C1 0 -3.941 2.304 25.058 -HEG CHC CHC C C1 0 -1.815 6.154 27.095 -HEG CHD CHD C C1 0 -0.389 7.659 22.714 -HEG NA NA N NRD5 0 -3.160 3.359 23.013 -HEG C1A C1A C CR5 0 -3.276 3.125 21.683 -HEG C2A C2A C CR5 0 -4.048 1.995 21.492 -HEG C3A C3A C CR5 0 -4.395 1.526 22.729 -HEG C4A C4A C CR5 0 -3.839 2.373 23.658 -HEG CMA CMA C CH3 0 -5.239 0.307 23.002 -HEG CAA CAA C CH2 0 -4.422 1.386 20.164 -HEG CBA CBA C CH2 0 -3.385 0.407 19.623 -HEG CGA CGA C C 0 -3.730 -0.197 18.265 -HEG O1A O1A O O 0 -4.526 -1.159 18.237 -HEG O2A O2A O OC -1 -3.200 0.302 17.250 -HEG NB NB N NRD5 -1 -2.763 4.298 25.788 -HEG C1B C1B C CR5 0 -3.547 3.222 26.046 -HEG C2B C2B C CR5 0 -3.910 3.215 27.392 -HEG C3B C3B C CR5 0 -3.322 4.354 27.997 -HEG C4B C4B C CR5 0 -2.574 4.963 26.993 -HEG CMB CMB C CH3 0 -4.786 2.200 28.075 -HEG CAB CAB C C1 0 -3.349 4.788 29.417 -HEG CBB CBB C C2 0 -4.297 4.739 30.325 -HEG NC NC N NRD5 0 -1.207 6.620 24.793 -HEG C1C C1C C CR5 0 -1.282 6.983 26.097 -HEG C2C C2C C CR5 0 -0.806 8.284 26.253 -HEG C3C C3C C CR5 0 -0.416 8.750 24.975 -HEG C4C C4C C CR5 0 -0.614 7.676 24.111 -HEG CMC CMC C CH3 0 -0.735 9.065 27.538 -HEG CAC CAC C C1 0 0.205 10.043 24.598 -HEG CBC CBC C C2 0 -0.036 11.266 25.008 -HEG ND ND N NRD5 -1 -1.625 5.700 21.991 -HEG C1D C1D C CR5 0 -0.863 6.792 21.717 -HEG C2D C2D C CR5 0 -0.672 6.879 20.357 -HEG C3D C3D C CR5 0 -1.326 5.823 19.786 -HEG C4D C4D C CR5 0 -1.916 5.103 20.809 -HEG CMD CMD C CH3 0 0.103 7.938 19.613 -HEG CAD CAD C CH2 0 -1.407 5.506 18.314 -HEG CBD CBD C CH2 0 -2.624 6.111 17.620 -HEG CGD CGD C C 0 -2.742 5.775 16.136 -HEG O1D O1D O O 0 -2.271 6.588 15.313 -HEG O2D O2D O OC -1 -3.303 4.705 15.821 -HEG HHA HHA H H 0 -2.838 3.646 19.810 -HEG HHB HHB H H 0 -4.397 1.543 25.386 -HEG HHC HHC H H 0 -1.705 6.472 27.979 -HEG HHD HHD H H 0 0.133 8.382 22.400 -HEG HMA1 HMA1 H H 0 -5.012 -0.068 23.867 -HEG HMA2 HMA2 H H 0 -5.081 -0.368 22.323 -HEG HMA3 HMA3 H H 0 -6.178 0.554 22.997 -HEG HAA1 HAA1 H H 0 -4.554 2.101 19.503 -HEG HAA2 HAA2 H H 0 -5.284 0.922 20.241 -HEG HBA1 HBA1 H H 0 -3.273 -0.326 20.272 -HEG HBA2 HBA2 H H 0 -2.519 0.871 19.549 -HEG HMB1 HMB1 H H 0 -4.569 2.160 29.020 -HEG HMB2 HMB2 H H 0 -4.641 1.322 27.687 -HEG HMB3 HMB3 H H 0 -5.718 2.450 27.969 -HEG HAB HAB H H 0 -2.596 5.277 29.707 -HEG HBB1 HBB1 H H 0 -4.140 5.093 31.184 -HEG HBB2 HBB2 H H 0 -5.125 4.336 30.126 -HEG HMC1 HMC1 H H 0 -0.020 9.719 27.487 -HEG HMC2 HMC2 H H 0 -0.556 8.467 28.281 -HEG HMC3 HMC3 H H 0 -1.578 9.522 27.688 -HEG HAC HAC H H 0 0.796 10.013 23.862 -HEG HBC1 HBC1 H H 0 0.442 11.989 24.635 -HEG HBC2 HBC2 H H 0 -0.671 11.423 25.686 -HEG HMD1 HMD1 H H 0 0.606 7.535 18.888 -HEG HMD2 HMD2 H H 0 0.726 8.381 20.209 -HEG HMD3 HMD3 H H 0 -0.513 8.596 19.250 -HEG HAD1 HAD1 H H 0 -1.429 4.532 18.190 -HEG HAD2 HAD2 H H 0 -0.597 5.819 17.858 -HEG HBD1 HBD1 H H 0 -2.590 7.090 17.718 -HEG HBD2 HBD2 H H 0 -3.438 5.796 18.078 +HEG MG MG MG MG 2.00 -2.259 4.981 23.940 +HEG CHA CHA C C1 0 -2.798 3.956 20.729 +HEG CHB CHB C C1 0 -4.095 2.339 25.080 +HEG CHC CHC C C1 0 -1.733 6.024 27.150 +HEG CHD CHD C C1 0 -0.382 7.598 22.770 +HEG NA NA N NRD5 1 -3.287 3.384 23.041 +HEG C1A C1A C CR5 0 -3.403 3.154 21.709 +HEG C2A C2A C CR5 0 -4.194 2.037 21.512 +HEG C3A C3A C CR5 0 -4.555 1.575 22.747 +HEG C4A C4A C CR5 0 -3.992 2.415 23.680 +HEG CMA CMA C CH3 0 -5.421 0.371 23.017 +HEG CAA CAA C CH2 0 -4.576 1.436 20.182 +HEG CBA CBA C CH2 0 -3.572 0.422 19.642 +HEG CGA CGA C C 0 -3.812 0.003 18.195 +HEG O1A O1A O O 0 -4.684 -0.863 17.973 +HEG O2A O2A O OC -1 -3.125 0.547 17.305 +HEG NB NB N NRD5 -1 -2.843 4.276 25.835 +HEG C1B C1B C CR5 0 -3.566 3.159 26.093 +HEG C2B C2B C CR5 0 -3.677 2.978 27.472 +HEG C3B C3B C CR5 0 -2.979 4.042 28.107 +HEG C4B C4B C CR5 0 -2.498 4.831 27.061 +HEG CMB CMB C CH3 0 -4.385 1.848 28.170 +HEG CAB CAB C C1 0 -2.788 4.355 29.558 +HEG CBB CBB C C2 0 -3.281 3.889 30.687 +HEG NC NC N NRD5 1 -1.217 6.570 24.839 +HEG C1C C1C C CR5 0 -1.118 6.819 26.167 +HEG C2C C2C C CR5 0 -0.325 7.948 26.378 +HEG C3C C3C C CR5 0 0.105 8.418 25.108 +HEG C4C C4C C CR5 0 -0.484 7.554 24.184 +HEG CMC CMC C CH3 0 0.046 8.540 27.711 +HEG CAC CAC C C1 0 0.944 9.600 24.741 +HEG CBC CBC C C2 0 1.354 10.675 25.380 +HEG ND ND N NRD5 -1 -1.677 5.675 22.040 +HEG C1D C1D C CR5 0 -0.899 6.758 21.769 +HEG C2D C2D C CR5 0 -0.721 6.857 20.407 +HEG C3D C3D C CR5 0 -1.406 5.824 19.829 +HEG C4D C4D C CR5 0 -1.997 5.103 20.850 +HEG CMD CMD C CH3 0 0.065 7.907 19.663 +HEG CAD CAD C CH2 0 -1.513 5.530 18.354 +HEG CBD CBD C CH2 0 -2.729 6.162 17.681 +HEG CGD CGD C C 0 -2.659 6.213 16.158 +HEG O1D O1D O O 0 -2.293 7.281 15.623 +HEG O2D O2D O OC -1 -2.971 5.184 15.523 +HEG HHA HHA H H 0 -2.958 3.678 19.840 +HEG HHB HHB H H 0 -4.628 1.623 25.393 +HEG HHC HHC H H 0 -1.653 6.361 28.029 +HEG HHD HHD H H 0 0.104 8.340 22.444 +HEG HMA1 HMA1 H H 0 -5.195 -0.017 23.877 +HEG HMA2 HMA2 H H 0 -5.283 -0.301 22.331 +HEG HMA3 HMA3 H H 0 -6.355 0.637 23.022 +HEG HAA1 HAA1 H H 0 -4.683 2.153 19.520 +HEG HAA2 HAA2 H H 0 -5.454 1.001 20.254 +HEG HBA1 HBA1 H H 0 -3.599 -0.383 20.210 +HEG HBA2 HBA2 H H 0 -2.667 0.804 19.713 +HEG HMB1 HMB1 H H 0 -3.916 1.625 28.988 +HEG HMB2 HMB2 H H 0 -4.405 1.063 27.601 +HEG HMB3 HMB3 H H 0 -5.295 2.115 28.382 +HEG HAB HAB H H 0 -2.155 5.031 29.739 +HEG HBB1 HBB1 H H 0 -2.974 4.237 31.508 +HEG HBB2 HBB2 H H 0 -3.953 3.230 30.681 +HEG HMC1 HMC1 H H 0 0.920 8.956 27.653 +HEG HMC2 HMC2 H H 0 0.079 7.846 28.388 +HEG HMC3 HMC3 H H 0 -0.612 9.207 27.965 +HEG HAC HAC H H 0 1.298 9.581 23.866 +HEG HBC1 HBC1 H H 0 1.929 11.284 24.947 +HEG HBC2 HBC2 H H 0 1.051 10.856 26.253 +HEG HMD1 HMD1 H H 0 0.561 7.499 18.936 +HEG HMD2 HMD2 H H 0 0.696 8.339 20.258 +HEG HMD3 HMD3 H H 0 -0.543 8.573 19.303 +HEG HAD1 HAD1 H H 0 -1.551 4.558 18.217 +HEG HAD2 HAD2 H H 0 -0.703 5.836 17.891 +HEG HBD1 HBD1 H H 0 -2.837 7.080 18.021 +HEG HBD2 HBD2 H H 0 -3.533 5.655 17.941 loop_ _chem_comp_tree.comp_id @@ -270,10 +269,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEG MG NA SING n 2.08 0.04 2.08 0.04 -HEG MG NB SING n 2.08 0.04 2.08 0.04 -HEG MG NC SING n 2.08 0.04 2.08 0.04 -HEG MG ND SING n 2.08 0.04 2.08 0.04 +HEG MG NA SINGLE n 2.08 0.04 2.08 0.04 +HEG MG NB SINGLE n 2.08 0.04 2.08 0.04 +HEG MG NC SINGLE n 2.08 0.04 2.08 0.04 +HEG MG ND SINGLE n 2.08 0.04 2.08 0.04 HEG CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEG CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEG CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 @@ -358,142 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEG C1A CHA C4D 124.237 3.00 -HEG C1A CHA HHA 117.882 3.00 -HEG C4D CHA HHA 117.882 3.00 -HEG C4A CHB C1B 124.237 3.00 -HEG C4A CHB HHB 117.882 3.00 -HEG C1B CHB HHB 117.882 3.00 -HEG C4B CHC C1C 124.237 3.00 -HEG C4B CHC HHC 117.882 3.00 -HEG C1C CHC HHC 117.882 3.00 -HEG C4C CHD C1D 124.237 3.00 -HEG C4C CHD HHD 117.882 3.00 -HEG C1D CHD HHD 117.882 3.00 -HEG C1A NA C4A 105.249 3.00 -HEG CHA C1A NA 122.751 3.00 -HEG CHA C1A C2A 128.506 3.00 -HEG NA C1A C2A 108.743 1.50 -HEG C1A C2A C3A 108.632 3.00 -HEG C1A C2A CAA 125.377 3.00 -HEG C3A C2A CAA 125.990 1.50 -HEG C2A C3A C4A 108.632 3.00 -HEG C2A C3A CMA 124.744 3.00 -HEG C4A C3A CMA 126.624 1.50 -HEG CHB C4A NA 122.751 3.00 -HEG CHB C4A C3A 128.506 3.00 -HEG NA C4A C3A 108.743 1.50 -HEG C3A CMA HMA1 109.572 1.50 -HEG C3A CMA HMA2 109.572 1.50 -HEG C3A CMA HMA3 109.572 1.50 -HEG HMA1 CMA HMA2 109.322 1.87 -HEG HMA1 CMA HMA3 109.322 1.87 -HEG HMA2 CMA HMA3 109.322 1.87 -HEG C2A CAA CBA 113.932 3.00 -HEG C2A CAA HAA1 109.001 1.50 -HEG C2A CAA HAA2 109.001 1.50 -HEG CBA CAA HAA1 108.631 1.50 -HEG CBA CAA HAA2 108.631 1.50 -HEG HAA1 CAA HAA2 107.419 2.31 -HEG CAA CBA CGA 114.716 3.00 -HEG CAA CBA HBA1 108.790 1.50 -HEG CAA CBA HBA2 108.790 1.50 -HEG CGA CBA HBA1 108.586 1.50 -HEG CGA CBA HBA2 108.586 1.50 -HEG HBA1 CBA HBA2 107.505 1.50 -HEG CBA CGA O1A 117.968 3.00 -HEG CBA CGA O2A 117.968 3.00 -HEG O1A CGA O2A 124.063 1.82 -HEG C1B NB C4B 105.796 3.00 -HEG CHB C1B NB 122.477 3.00 -HEG CHB C1B C2B 128.232 3.00 -HEG NB C1B C2B 109.291 1.50 -HEG C1B C2B C3B 108.186 3.00 -HEG C1B C2B CMB 126.778 1.50 -HEG C3B C2B CMB 125.036 3.00 -HEG C2B C3B C4B 107.432 3.00 -HEG C2B C3B CAB 125.770 3.00 -HEG C4B C3B CAB 126.798 3.00 -HEG CHC C4B NB 121.757 3.00 -HEG CHC C4B C3B 128.949 3.00 -HEG NB C4B C3B 109.294 2.29 -HEG C2B CMB HMB1 109.572 1.50 -HEG C2B CMB HMB2 109.572 1.50 -HEG C2B CMB HMB3 109.572 1.50 -HEG HMB1 CMB HMB2 109.322 1.87 -HEG HMB1 CMB HMB3 109.322 1.87 -HEG HMB2 CMB HMB3 109.322 1.87 -HEG C3B CAB CBB 127.109 3.00 -HEG C3B CAB HAB 116.019 1.61 -HEG CBB CAB HAB 116.872 2.59 -HEG CAB CBB HBB1 119.970 1.50 -HEG CAB CBB HBB2 119.970 1.50 -HEG HBB1 CBB HBB2 120.061 1.50 -HEG C1C NC C4C 105.796 3.00 -HEG CHC C1C NC 122.477 3.00 -HEG CHC C1C C2C 128.232 3.00 -HEG NC C1C C2C 109.291 1.50 -HEG C1C C2C C3C 108.186 3.00 -HEG C1C C2C CMC 126.778 1.50 -HEG C3C C2C CMC 125.036 3.00 -HEG C2C C3C C4C 107.432 3.00 -HEG C2C C3C CAC 125.770 3.00 -HEG C4C C3C CAC 126.798 3.00 -HEG CHD C4C NC 121.757 3.00 -HEG CHD C4C C3C 128.949 3.00 -HEG NC C4C C3C 109.294 2.29 -HEG C2C CMC HMC1 109.572 1.50 -HEG C2C CMC HMC2 109.572 1.50 -HEG C2C CMC HMC3 109.572 1.50 -HEG HMC1 CMC HMC2 109.322 1.87 -HEG HMC1 CMC HMC3 109.322 1.87 -HEG HMC2 CMC HMC3 109.322 1.87 -HEG C3C CAC CBC 127.109 3.00 -HEG C3C CAC HAC 116.019 1.61 -HEG CBC CAC HAC 116.872 2.59 -HEG CAC CBC HBC1 119.970 1.50 -HEG CAC CBC HBC2 119.970 1.50 -HEG HBC1 CBC HBC2 120.061 1.50 -HEG C1D ND C4D 105.249 3.00 -HEG CHD C1D ND 122.751 3.00 -HEG CHD C1D C2D 128.506 3.00 -HEG ND C1D C2D 108.743 1.50 -HEG C1D C2D C3D 108.632 3.00 -HEG C1D C2D CMD 126.624 1.50 -HEG C3D C2D CMD 124.744 3.00 -HEG C2D C3D C4D 108.632 3.00 -HEG C2D C3D CAD 125.990 1.50 -HEG C4D C3D CAD 125.377 3.00 -HEG CHA C4D ND 122.751 3.00 -HEG CHA C4D C3D 128.506 3.00 -HEG ND C4D C3D 108.743 1.50 -HEG C2D CMD HMD1 109.572 1.50 -HEG C2D CMD HMD2 109.572 1.50 -HEG C2D CMD HMD3 109.572 1.50 -HEG HMD1 CMD HMD2 109.322 1.87 -HEG HMD1 CMD HMD3 109.322 1.87 -HEG HMD2 CMD HMD3 109.322 1.87 -HEG C3D CAD CBD 113.932 3.00 -HEG C3D CAD HAD1 109.001 1.50 -HEG C3D CAD HAD2 109.001 1.50 -HEG CBD CAD HAD1 108.631 1.50 -HEG CBD CAD HAD2 108.631 1.50 -HEG HAD1 CAD HAD2 107.419 2.31 -HEG CAD CBD CGD 114.716 3.00 -HEG CAD CBD HBD1 108.790 1.50 -HEG CAD CBD HBD2 108.790 1.50 -HEG CGD CBD HBD1 108.586 1.50 -HEG CGD CBD HBD2 108.586 1.50 -HEG HBD1 CBD HBD2 107.505 1.50 -HEG CBD CGD O1D 117.968 3.00 -HEG CBD CGD O2D 117.968 3.00 -HEG O1D CGD O2D 124.063 1.82 -HEG NB MG NC 90.0 5.0 -HEG NB MG NA 90.0 5.0 -HEG NB MG ND 180.0 5.0 -HEG NC MG NA 180.0 5.0 -HEG NC MG ND 90.0 5.0 -HEG NA MG ND 90.0 5.0 +HEG MG NA C1A 127.3755 5.0 +HEG MG NA C4A 127.3755 5.0 +HEG MG NB C1B 127.1020 5.0 +HEG MG NB C4B 127.1020 5.0 +HEG MG NC C1C 127.1020 5.0 +HEG MG NC C4C 127.1020 5.0 +HEG MG ND C1D 127.3755 5.0 +HEG MG ND C4D 127.3755 5.0 +HEG C1A CHA C4D 124.237 3.00 +HEG C1A CHA HHA 117.882 3.00 +HEG C4D CHA HHA 117.882 3.00 +HEG C4A CHB C1B 124.237 3.00 +HEG C4A CHB HHB 117.882 3.00 +HEG C1B CHB HHB 117.882 3.00 +HEG C4B CHC C1C 124.237 3.00 +HEG C4B CHC HHC 117.882 3.00 +HEG C1C CHC HHC 117.882 3.00 +HEG C4C CHD C1D 124.237 3.00 +HEG C4C CHD HHD 117.882 3.00 +HEG C1D CHD HHD 117.882 3.00 +HEG C1A NA C4A 105.249 3.00 +HEG CHA C1A NA 122.751 3.00 +HEG CHA C1A C2A 128.506 3.00 +HEG NA C1A C2A 108.743 1.50 +HEG C1A C2A C3A 108.632 3.00 +HEG C1A C2A CAA 125.377 3.00 +HEG C3A C2A CAA 125.990 1.50 +HEG C2A C3A C4A 108.632 3.00 +HEG C2A C3A CMA 124.744 3.00 +HEG C4A C3A CMA 126.624 1.50 +HEG CHB C4A NA 122.751 3.00 +HEG CHB C4A C3A 128.506 3.00 +HEG NA C4A C3A 108.743 1.50 +HEG C3A CMA HMA1 109.572 1.50 +HEG C3A CMA HMA2 109.572 1.50 +HEG C3A CMA HMA3 109.572 1.50 +HEG HMA1 CMA HMA2 109.322 1.87 +HEG HMA1 CMA HMA3 109.322 1.87 +HEG HMA2 CMA HMA3 109.322 1.87 +HEG C2A CAA CBA 113.932 3.00 +HEG C2A CAA HAA1 109.001 1.50 +HEG C2A CAA HAA2 109.001 1.50 +HEG CBA CAA HAA1 108.631 1.50 +HEG CBA CAA HAA2 108.631 1.50 +HEG HAA1 CAA HAA2 107.419 2.31 +HEG CAA CBA CGA 114.716 3.00 +HEG CAA CBA HBA1 108.790 1.50 +HEG CAA CBA HBA2 108.790 1.50 +HEG CGA CBA HBA1 108.586 1.50 +HEG CGA CBA HBA2 108.586 1.50 +HEG HBA1 CBA HBA2 107.505 1.50 +HEG CBA CGA O1A 117.968 3.00 +HEG CBA CGA O2A 117.968 3.00 +HEG O1A CGA O2A 124.063 1.82 +HEG C1B NB C4B 105.796 3.00 +HEG CHB C1B NB 122.477 3.00 +HEG CHB C1B C2B 128.232 3.00 +HEG NB C1B C2B 109.291 1.50 +HEG C1B C2B C3B 108.186 3.00 +HEG C1B C2B CMB 126.778 1.50 +HEG C3B C2B CMB 125.036 3.00 +HEG C2B C3B C4B 107.432 3.00 +HEG C2B C3B CAB 125.770 3.00 +HEG C4B C3B CAB 126.798 3.00 +HEG CHC C4B NB 121.757 3.00 +HEG CHC C4B C3B 128.949 3.00 +HEG NB C4B C3B 109.294 2.29 +HEG C2B CMB HMB1 109.572 1.50 +HEG C2B CMB HMB2 109.572 1.50 +HEG C2B CMB HMB3 109.572 1.50 +HEG HMB1 CMB HMB2 109.322 1.87 +HEG HMB1 CMB HMB3 109.322 1.87 +HEG HMB2 CMB HMB3 109.322 1.87 +HEG C3B CAB CBB 127.109 3.00 +HEG C3B CAB HAB 116.019 1.61 +HEG CBB CAB HAB 116.872 2.59 +HEG CAB CBB HBB1 119.970 1.50 +HEG CAB CBB HBB2 119.970 1.50 +HEG HBB1 CBB HBB2 120.061 1.50 +HEG C1C NC C4C 105.796 3.00 +HEG CHC C1C NC 122.477 3.00 +HEG CHC C1C C2C 128.232 3.00 +HEG NC C1C C2C 109.291 1.50 +HEG C1C C2C C3C 108.186 3.00 +HEG C1C C2C CMC 126.778 1.50 +HEG C3C C2C CMC 125.036 3.00 +HEG C2C C3C C4C 107.432 3.00 +HEG C2C C3C CAC 125.770 3.00 +HEG C4C C3C CAC 126.798 3.00 +HEG CHD C4C NC 121.757 3.00 +HEG CHD C4C C3C 128.949 3.00 +HEG NC C4C C3C 109.294 2.29 +HEG C2C CMC HMC1 109.572 1.50 +HEG C2C CMC HMC2 109.572 1.50 +HEG C2C CMC HMC3 109.572 1.50 +HEG HMC1 CMC HMC2 109.322 1.87 +HEG HMC1 CMC HMC3 109.322 1.87 +HEG HMC2 CMC HMC3 109.322 1.87 +HEG C3C CAC CBC 127.109 3.00 +HEG C3C CAC HAC 116.019 1.61 +HEG CBC CAC HAC 116.872 2.59 +HEG CAC CBC HBC1 119.970 1.50 +HEG CAC CBC HBC2 119.970 1.50 +HEG HBC1 CBC HBC2 120.061 1.50 +HEG C1D ND C4D 105.249 3.00 +HEG CHD C1D ND 122.751 3.00 +HEG CHD C1D C2D 128.506 3.00 +HEG ND C1D C2D 108.743 1.50 +HEG C1D C2D C3D 108.632 3.00 +HEG C1D C2D CMD 126.624 1.50 +HEG C3D C2D CMD 124.744 3.00 +HEG C2D C3D C4D 108.632 3.00 +HEG C2D C3D CAD 125.990 1.50 +HEG C4D C3D CAD 125.377 3.00 +HEG CHA C4D ND 122.751 3.00 +HEG CHA C4D C3D 128.506 3.00 +HEG ND C4D C3D 108.743 1.50 +HEG C2D CMD HMD1 109.572 1.50 +HEG C2D CMD HMD2 109.572 1.50 +HEG C2D CMD HMD3 109.572 1.50 +HEG HMD1 CMD HMD2 109.322 1.87 +HEG HMD1 CMD HMD3 109.322 1.87 +HEG HMD2 CMD HMD3 109.322 1.87 +HEG C3D CAD CBD 113.932 3.00 +HEG C3D CAD HAD1 109.001 1.50 +HEG C3D CAD HAD2 109.001 1.50 +HEG CBD CAD HAD1 108.631 1.50 +HEG CBD CAD HAD2 108.631 1.50 +HEG HAD1 CAD HAD2 107.419 2.31 +HEG CAD CBD CGD 114.716 3.00 +HEG CAD CBD HBD1 108.790 1.50 +HEG CAD CBD HBD2 108.790 1.50 +HEG CGD CBD HBD1 108.586 1.50 +HEG CGD CBD HBD2 108.586 1.50 +HEG HBD1 CBD HBD2 107.505 1.50 +HEG CBD CGD O1D 117.968 3.00 +HEG CBD CGD O2D 117.968 3.00 +HEG O1D CGD O2D 124.063 1.82 +HEG NB MG NC 90.0 5.0 +HEG NB MG NA 90.0 5.0 +HEG NB MG ND 180.0 5.0 +HEG NC MG NA 180.0 5.0 +HEG NC MG ND 90.0 5.0 +HEG NA MG ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -505,78 +512,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEG sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HEG sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HEG sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HEG sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HEG sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HEG sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HEG const_15 C2B C1B NB C4B 0.000 0.0 1 -HEG const_91 C3B C4B NB C1B 0.000 0.0 1 -HEG const_17 NB C1B C2B C3B 0.000 0.0 1 -HEG const_20 CHB C1B C2B CMB 0.000 0.0 1 -HEG const_21 C1B C2B C3B C4B 0.000 0.0 1 -HEG const_24 CMB C2B C3B CAB 0.000 0.0 1 -HEG sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -HEG const_25 C2B C3B C4B NB 0.000 0.0 1 -HEG const_28 CAB C3B C4B CHC 0.000 0.0 1 -HEG sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -HEG sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -HEG sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HEG sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HEG sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HEG sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HEG sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -HEG sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -HEG const_29 C2C C1C NC C4C 0.000 0.0 1 -HEG const_101 C3C C4C NC C1C 0.000 0.0 1 -HEG const_31 NC C1C C2C C3C 0.000 0.0 1 -HEG const_34 CHC C1C C2C CMC 0.000 0.0 1 -HEG const_35 C1C C2C C3C C4C 0.000 0.0 1 -HEG const_38 CMC C2C C3C CAC 0.000 0.0 1 -HEG sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -HEG const_39 C2C C3C C4C NC 0.000 0.0 1 -HEG const_42 CAC C3C C4C CHD 0.000 0.0 1 -HEG sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -HEG sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -HEG sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -HEG sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -HEG sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HEG sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HEG sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HEG sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HEG const_43 C2D C1D ND C4D 0.000 0.0 1 -HEG const_111 C3D C4D ND C1D 0.000 0.0 1 -HEG const_45 ND C1D C2D C3D 0.000 0.0 1 -HEG const_48 CHD C1D C2D CMD 0.000 0.0 1 -HEG const_49 C1D C2D C3D C4D 0.000 0.0 1 -HEG const_52 CMD C2D C3D CAD 0.000 0.0 1 -HEG sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -HEG const_53 C2D C3D C4D ND 0.000 0.0 1 -HEG const_56 CAD C3D C4D CHA 0.000 0.0 1 -HEG sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -HEG sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HEG sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -HEG sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HEG sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HEG sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HEG sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HEG const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HEG const_89 C3A C4A NA C1A 0.000 0.0 1 -HEG const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HEG const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HEG sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HEG const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HEG const_10 CAA C2A C3A CMA 0.000 0.0 1 -HEG const_11 C2A C3A C4A NA 0.000 0.0 1 -HEG const_14 CMA C3A C4A CHB 0.000 0.0 1 -HEG sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +HEG sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEG sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEG sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEG sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEG const_0 CHB C1B NB C4B 180.000 0.0 1 +HEG const_1 CHC C4B NB C1B 180.000 0.0 1 +HEG const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEG const_3 CMB C2B C3B CAB 0.000 0.0 1 +HEG sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEG const_4 CAB C3B C4B CHC 0.000 0.0 1 +HEG sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HEG sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HEG sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +HEG sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +HEG const_5 CHC C1C NC C4C 180.000 0.0 1 +HEG const_6 CHD C4C NC C1C 180.000 0.0 1 +HEG const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEG const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEG sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +HEG const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEG sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HEG sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +HEG sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +HEG sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +HEG const_10 CHD C1D ND C4D 180.000 0.0 1 +HEG const_11 CHA C4D ND C1D 180.000 0.0 1 +HEG const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEG const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEG sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +HEG const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEG sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HEG sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HEG sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HEG sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +HEG sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HEG const_15 CHA C1A NA C4A 180.000 0.0 1 +HEG const_16 CHB C4A NA C1A 180.000 0.0 1 +HEG const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEG sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HEG const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEG const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEG sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HEG plan-15 MG 0.060 +HEG plan-15 NA 0.060 +HEG plan-15 C1A 0.060 +HEG plan-15 C4A 0.060 +HEG plan-16 MG 0.060 +HEG plan-16 NB 0.060 +HEG plan-16 C1B 0.060 +HEG plan-16 C4B 0.060 +HEG plan-17 MG 0.060 +HEG plan-17 NC 0.060 +HEG plan-17 C1C 0.060 +HEG plan-17 C4C 0.060 +HEG plan-18 MG 0.060 +HEG plan-18 ND 0.060 +HEG plan-18 C1D 0.060 +HEG plan-18 C4D 0.060 HEG plan-1 C1B 0.020 HEG plan-1 C2B 0.020 HEG plan-1 C3B 0.020 @@ -685,14 +684,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEG acedrg 289 "dictionary generator" -HEG acedrg_database 12 "data source" -HEG rdkit 2019.09.1 "Chemoinformatics tool" -HEG servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HEG servalcat 0.4.62 'optimization tool' +HEG acedrg 311 'dictionary generator' +HEG 'acedrg_database' 12 'data source' +HEG rdkit 2019.09.1 'Chemoinformatics tool' +HEG servalcat 0.4.93 'optimization tool' +HEG metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEM.cif b/h/HEM.cif index dc52b7e190..a0dfd75e51 100644 --- a/h/HEM.cif +++ b/h/HEM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HEM HEM "PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 72 42 . data_comp_HEM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEM FE FE FE FE 2.00 2.075 -20.802 36.706 -HEM CHA CHA C C1 0 2.741 -19.609 39.836 -HEM CHB CHB C C1 0 3.262 -17.892 35.359 -HEM CHC CHC C C1 0 1.474 -22.025 33.574 -HEM CHD CHD C C1 0 0.861 -23.692 38.079 -HEM C1A C1A C CR5 0 3.066 -18.726 38.793 -HEM C2A C2A C CR5 0 3.607 -17.459 38.901 -HEM C3A C3A C CR5 0 3.760 -16.975 37.630 -HEM C4A C4A C CR5 0 3.310 -17.945 36.764 -HEM CMA CMA C CH3 0 4.319 -15.623 37.265 -HEM CAA CAA C CH2 0 3.968 -16.749 40.181 -HEM CBA CBA C CH2 0 5.371 -17.059 40.693 -HEM CGA CGA C C 0 5.715 -16.411 42.032 -HEM O1A O1A O O 0 6.359 -15.341 42.017 -HEM O2A O2A O OC -1 5.334 -16.984 43.074 -HEM C1B C1B C CR5 0 2.854 -18.848 34.410 -HEM C2B C2B C CR5 0 2.887 -18.729 33.020 -HEM C3B C3B C CR5 0 2.387 -19.941 32.470 -HEM C4B C4B C CR5 0 2.043 -20.725 33.573 -HEM CMB CMB C CH3 0 3.406 -17.552 32.239 -HEM CAB CAB C C1 0 2.186 -20.353 31.047 -HEM CBB CBB C C2 0 2.181 -19.723 29.892 -HEM C1C C1C C CR5 0 1.121 -22.903 34.617 -HEM C2C C2C C CR5 0 0.562 -24.175 34.498 -HEM C3C C3C C CR5 0 0.377 -24.700 35.802 -HEM C4C C4C C CR5 0 0.831 -23.698 36.663 -HEM CMC CMC C CH3 0 0.216 -24.899 33.223 -HEM CAC CAC C C1 0 -0.218 -26.046 36.070 -HEM CBC CBC C C2 0 -0.375 -26.785 37.145 -HEM C1D C1D C CR5 0 1.335 -22.755 39.015 -HEM C2D C2D C CR5 0 1.364 -22.872 40.387 -HEM C3D C3D C CR5 0 1.898 -21.716 40.886 -HEM C4D C4D C CR5 0 2.183 -20.899 39.808 -HEM CMD CMD C CH3 0 0.899 -24.046 41.212 -HEM CAD CAD C CH2 0 2.120 -21.381 42.340 -HEM CBD CBD C CH2 0 0.950 -20.646 42.988 -HEM CGD CGD C C 0 1.230 -20.116 44.391 -HEM O1D O1D O O 0 1.827 -19.024 44.496 -HEM O2D O2D O OC -1 0.848 -20.801 45.363 -HEM NA NA N NRD5 -1 2.883 -19.017 37.481 -HEM NB NB N NRD5 0 2.333 -20.050 34.752 -HEM NC NC N NRD5 -1 1.284 -22.606 35.928 -HEM ND ND N NRD5 0 1.835 -21.542 38.664 -HEM HHA HHA H H 0 2.929 -19.279 40.702 -HEM HHB HHB H H 0 3.525 -17.062 34.991 -HEM HHC HHC H H 0 1.279 -22.353 32.709 -HEM HHD HHD H H 0 0.449 -24.448 38.463 -HEM HMA HMA H H 0 4.728 -15.659 36.386 -HEM HMAA HMAA H H 0 4.994 -15.356 37.908 -HEM HMAB HMAB H H 0 3.603 -14.967 37.259 -HEM HAA HAA H H 0 3.320 -16.989 40.880 -HEM HAAA HAAA H H 0 3.886 -15.778 40.058 -HEM HBA HBA H H 0 6.027 -16.758 40.022 -HEM HBAA HBAA H H 0 5.467 -18.035 40.783 -HEM HMB HMB H H 0 3.797 -17.859 31.406 -HEM HMBA HMBA H H 0 4.089 -17.087 32.748 -HEM HMBB HMBB H H 0 2.676 -16.942 32.046 -HEM HAB HAB H H 0 2.059 -21.279 30.916 -HEM HBB HBB H H 0 2.069 -20.213 29.094 -HEM HBBA HBBA H H 0 2.257 -18.785 29.858 -HEM HMC HMC H H 0 0.441 -25.839 33.305 -HEM HMCA HMCA H H 0 0.714 -24.528 32.479 -HEM HMCB HMCB H H 0 -0.735 -24.811 33.048 -HEM HAC HAC H H 0 -0.590 -26.479 35.318 -HEM HBC HBC H H 0 -0.819 -27.615 37.081 -HEM HBCA HBCA H H 0 -0.028 -26.504 37.974 -HEM HMD HMD H H 0 1.520 -24.208 41.940 -HEM HMDA HMDA H H 0 0.854 -24.845 40.665 -HEM HMDB HMDB H H 0 0.019 -23.859 41.577 -HEM HAD HAD H H 0 2.925 -20.826 42.428 -HEM HADA HADA H H 0 2.298 -22.200 42.850 -HEM HBD HBD H H 0 0.178 -21.257 43.032 -HEM HBDA HBDA H H 0 0.694 -19.888 42.412 +HEM FE FE FE FE 2.00 2.113 -20.686 36.710 +HEM CHA CHA C C1 0 2.720 -19.528 39.866 +HEM CHB CHB C C1 0 3.392 -17.792 35.417 +HEM CHC CHC C C1 0 1.647 -21.910 33.552 +HEM CHD CHD C C1 0 0.970 -23.635 38.034 +HEM C1A C1A C CR5 0 3.084 -18.642 38.839 +HEM C2A C2A C CR5 0 3.624 -17.376 38.970 +HEM C3A C3A C CR5 0 3.821 -16.888 37.707 +HEM C4A C4A C CR5 0 3.395 -17.851 36.822 +HEM CMA CMA C CH3 0 4.397 -15.536 37.368 +HEM CAA CAA C CH2 0 3.948 -16.673 40.264 +HEM CBA CBA C CH2 0 5.335 -16.990 40.817 +HEM CGA CGA C C 0 5.753 -16.132 42.008 +HEM O1A O1A O O 0 6.478 -15.139 41.789 +HEM O2A O2A O OC -1 5.350 -16.467 43.141 +HEM C1B C1B C CR5 0 3.012 -18.742 34.450 +HEM C2B C2B C CR5 0 3.088 -18.615 33.063 +HEM C3B C3B C CR5 0 2.602 -19.823 32.491 +HEM C4B C4B C CR5 0 2.223 -20.612 33.577 +HEM CMB CMB C CH3 0 3.637 -17.437 32.305 +HEM CAB CAB C C1 0 2.444 -20.228 31.062 +HEM CBB CBB C C2 0 2.468 -19.589 29.912 +HEM C1C C1C C CR5 0 1.305 -22.806 34.583 +HEM C2C C2C C CR5 0 0.791 -24.096 34.439 +HEM C3C C3C C CR5 0 0.605 -24.635 35.742 +HEM C4C C4C C CR5 0 0.990 -23.616 36.614 +HEM CMC CMC C CH3 0 0.531 -24.813 33.142 +HEM CAC CAC C C1 0 0.071 -25.962 36.177 +HEM CBC CBC C C2 0 -0.577 -26.940 35.580 +HEM C1D C1D C CR5 0 1.386 -22.691 38.991 +HEM C2D C2D C CR5 0 1.361 -22.807 40.363 +HEM C3D C3D C CR5 0 1.858 -21.643 40.882 +HEM C4D C4D C CR5 0 2.180 -20.824 39.815 +HEM CMD CMD C CH3 0 0.875 -23.984 41.171 +HEM CAD CAD C CH2 0 2.015 -21.306 42.343 +HEM CBD CBD C CH2 0 0.815 -20.581 42.946 +HEM CGD CGD C C 0 0.988 -20.172 44.406 +HEM O1D O1D O O 0 1.599 -19.110 44.648 +HEM O2D O2D O OC -1 0.509 -20.920 45.284 +HEM NA NA N NRD5 -1 2.940 -18.925 37.520 +HEM NB NB N NRD5 1 2.476 -19.944 34.769 +HEM NC NC N NRD5 -1 1.417 -22.504 35.897 +HEM ND ND N NRD5 1 1.887 -21.472 38.658 +HEM HHA HHA H H 0 2.859 -19.193 40.740 +HEM HHB HHB H H 0 3.670 -16.961 35.061 +HEM HHC HHC H H 0 1.422 -22.211 32.685 +HEM HHD HHD H H 0 0.585 -24.416 38.400 +HEM HMA HMA H H 0 4.826 -15.566 36.499 +HEM HMAA HMAA H H 0 5.058 -15.279 38.029 +HEM HMAB HMAB H H 0 3.686 -14.875 37.351 +HEM HAA HAA H H 0 3.279 -16.915 40.942 +HEM HAAA HAAA H H 0 3.873 -15.702 40.143 +HEM HBA HBA H H 0 5.997 -16.872 40.097 +HEM HBAA HBAA H H 0 5.359 -17.937 41.089 +HEM HMB HMB H H 0 4.047 -17.740 31.479 +HEM HMBA HMBA H H 0 4.310 -16.982 32.835 +HEM HMBB HMBB H H 0 2.918 -16.818 32.099 +HEM HAB HAB H H 0 2.329 -21.154 30.922 +HEM HBB HBB H H 0 2.384 -20.072 29.107 +HEM HBBA HBBA H H 0 2.536 -18.650 29.889 +HEM HMC HMC H H 0 0.678 -25.764 33.258 +HEM HMCA HMCA H H 0 1.133 -24.489 32.454 +HEM HMCB HMCB H H 0 -0.387 -24.660 32.864 +HEM HAC HAC H H 0 0.253 -26.188 37.076 +HEM HBC HBC H H 0 -0.782 -27.725 36.060 +HEM HBCA HBCA H H 0 -0.864 -26.848 34.688 +HEM HMD HMD H H 0 1.479 -24.149 41.913 +HEM HMDA HMDA H H 0 0.841 -24.780 40.620 +HEM HMDB HMDB H H 0 -0.013 -23.796 41.516 +HEM HAD HAD H H 0 2.812 -20.745 42.464 +HEM HADA HADA H H 0 2.181 -22.124 42.860 +HEM HBD HBD H H 0 0.025 -21.165 42.876 +HEM HBDA HBDA H H 0 0.633 -19.773 42.413 loop_ _chem_comp_tree.comp_id @@ -270,10 +269,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEM FE NA SING n 2.04 0.09 2.04 0.09 -HEM FE NB SING n 2.04 0.09 2.04 0.09 -HEM FE NC SING n 2.04 0.09 2.04 0.09 -HEM FE ND SING n 2.04 0.09 2.04 0.09 +HEM FE NA SINGLE n 2.04 0.09 2.04 0.09 +HEM FE NB SINGLE n 2.04 0.09 2.04 0.09 +HEM FE NC SINGLE n 2.04 0.09 2.04 0.09 +HEM FE ND SINGLE n 2.04 0.09 2.04 0.09 HEM CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEM CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEM CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -496,12 +495,12 @@ HEM C1A NA C4A 105.249 3.00 HEM C1B NB C4B 105.796 3.00 HEM C1C NC C4C 105.796 3.00 HEM C1D ND C4D 105.249 3.00 -HEM NA FE ND 90.0 5.0 -HEM NA FE NB 90.0 5.0 -HEM NA FE NC 180.0 5.0 -HEM ND FE NB 180.0 5.0 -HEM ND FE NC 90.0 5.0 -HEM NB FE NC 90.0 5.0 +HEM NA FE ND 89.77 6.92 +HEM NA FE NB 89.77 6.92 +HEM NA FE NC 172.48 12.51 +HEM ND FE NB 172.48 12.51 +HEM ND FE NC 89.77 6.92 +HEM NB FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -561,6 +560,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HEM plan-15 FE 0.060 +HEM plan-15 NA 0.060 +HEM plan-15 C1A 0.060 +HEM plan-15 C4A 0.060 +HEM plan-16 FE 0.060 +HEM plan-16 NB 0.060 +HEM plan-16 C1B 0.060 +HEM plan-16 C4B 0.060 +HEM plan-17 FE 0.060 +HEM plan-17 NC 0.060 +HEM plan-17 C1C 0.060 +HEM plan-17 C4C 0.060 +HEM plan-18 FE 0.060 +HEM plan-18 ND 0.060 +HEM plan-18 C1D 0.060 +HEM plan-18 C4D 0.060 HEM plan-1 C1B 0.020 HEM plan-1 C2B 0.020 HEM plan-1 C3B 0.020 @@ -669,8 +684,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEM acedrg 301 'dictionary generator' +HEM acedrg 311 'dictionary generator' HEM 'acedrg_database' 12 'data source' -HEM rdkit 2023.03.3 'Chemoinformatics tool' -HEM servalcat 0.4.83 'optimization tool' -HEM metalCoord 0.1.44 'metal coordination analysis' +HEM rdkit 2019.09.1 'Chemoinformatics tool' +HEM servalcat 0.4.93 'optimization tool' +HEM metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEO.cif b/h/HEO.cif index 406b4a8613..6223a9b943 100644 --- a/h/HEO.cif +++ b/h/HEO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HEO HEO "HEME O" NON-POLYMER 114 58 . data_comp_HEO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,121 +20,121 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEO FE FE FE FE 2.00 40.183 291.670 212.135 -HEO CHA CHA C C1 0 41.776 289.116 210.629 -HEO CHB CHB C C1 0 40.227 290.045 215.088 -HEO CHC CHC C C1 0 39.609 294.605 213.661 -HEO CHD CHD C C1 0 39.316 292.966 209.127 -HEO NA NA N NRD5 -1 40.933 289.851 212.782 -HEO C1A C1A C CR5 0 41.482 288.903 211.986 -HEO C2A C2A C CR5 0 41.615 287.737 212.712 -HEO C3A C3A C CR5 0 41.169 287.993 213.979 -HEO C4A C4A C CR5 0 40.749 289.303 214.010 -HEO CMA CMA C CH3 0 41.145 286.997 215.109 -HEO CAA CAA C CH2 0 42.153 286.427 212.195 -HEO CBA CBA C CH2 0 41.095 285.550 211.531 -HEO CGA CGA C C 0 41.573 284.150 211.156 -HEO O1A O1A O O 0 41.959 283.957 209.984 -HEO O2A O2A O OC -1 41.553 283.268 212.041 -HEO NB NB N NRD5 0 39.955 292.250 214.114 -HEO C1B C1B C CR5 0 39.977 291.428 215.192 -HEO C2B C2B C CR5 0 39.760 292.169 216.330 -HEO C3B C3B C CR5 0 39.573 293.495 215.936 -HEO C4B C4B C CR5 0 39.721 293.512 214.543 -HEO CMB CMB C CH3 0 39.713 291.645 217.743 -HEO NC NC N NRD5 -1 39.548 293.533 211.496 -HEO C1C C1C C CR5 0 39.393 294.627 212.272 -HEO C2C C2C C CR5 0 38.965 295.701 211.492 -HEO C3C C3C C CR5 0 38.890 295.244 210.145 -HEO C4C C4C C CR5 0 39.204 293.888 210.199 -HEO CMC CMC C CH3 0 38.664 297.090 211.989 -HEO CAC CAC C C1 0 38.458 295.944 208.905 -HEO CBC CBC C C2 0 38.539 297.189 208.494 -HEO ND ND N NRD5 0 40.491 291.119 210.157 -HEO C1D C1D C CR5 0 40.067 291.781 209.052 -HEO C2D C2D C CR5 0 40.550 291.142 207.936 -HEO C3D C3D C CR5 0 41.246 290.045 208.363 -HEO C4D C4D C CR5 0 41.217 290.053 209.744 -HEO CMD CMD C CH3 0 40.335 291.539 206.498 -HEO CAD CAD C CH2 0 41.946 289.031 207.494 -HEO CBD CBD C CH2 0 43.404 289.372 207.201 -HEO CGD CGD C C 0 44.214 288.231 206.592 -HEO O1D O1D O O 0 44.383 288.227 205.355 -HEO O2D O2D O OC -1 44.668 287.359 207.363 -HEO C11 C11 C CH1 0 39.288 294.710 216.801 -HEO O11 O11 O OH1 0 38.329 294.368 217.817 -HEO C12 C12 C CH2 0 40.589 295.315 217.373 -HEO C13 C13 C CH2 0 40.494 296.727 217.970 -HEO C14 C14 C C1 0 40.000 296.753 219.393 -HEO C15 C15 C C 0 40.660 296.688 220.562 -HEO C16 C16 C CH2 0 42.065 297.243 220.748 -HEO C17 C17 C CH2 0 43.263 296.389 220.271 -HEO C18 C18 C C1 0 43.349 294.995 220.842 -HEO C19 C19 C C 0 43.805 294.551 222.028 -HEO C20 C20 C CH2 0 43.509 293.129 222.472 -HEO C21 C21 C CH2 0 42.043 292.903 222.883 -HEO C22 C22 C C1 0 41.711 291.548 223.448 -HEO C23 C23 C C 0 41.330 290.424 222.833 -HEO C24 C24 C CH3 0 41.799 289.965 221.459 -HEO C25 C25 C CH3 0 40.416 289.428 223.525 -HEO C26 C26 C CH3 0 40.012 296.183 221.831 -HEO C27 C27 C CH3 0 44.593 295.368 223.030 -HEO HHA HHA H H 0 42.344 288.473 210.231 -HEO HHB HHB H H 0 40.082 289.552 215.882 -HEO HHC HHC H H 0 39.593 295.453 214.077 -HEO HHD HHD H H 0 38.921 293.247 208.314 -HEO HA1 HA1 H H 0 40.987 287.448 215.953 -HEO HA2 HA2 H H 0 41.998 286.536 215.159 -HEO HA3 HA3 H H 0 40.439 286.349 214.956 -HEO HAA1 HAA1 H H 0 42.568 285.921 212.927 -HEO HAA2 HAA2 H H 0 42.867 286.603 211.543 -HEO HBA1 HBA1 H H 0 40.776 286.001 210.715 -HEO HBA2 HBA2 H H 0 40.326 285.466 212.141 -HEO HMB1 HMB1 H H 0 40.033 292.323 218.359 -HEO HMB2 HMB2 H H 0 40.277 290.860 217.825 -HEO HMB3 HMB3 H H 0 38.799 291.410 217.971 -HEO HMC1 HMC1 H H 0 38.793 297.734 211.279 -HEO HMC2 HMC2 H H 0 39.258 297.315 212.722 -HEO HMC3 HMC3 H H 0 37.744 297.132 212.297 -HEO HAC HAC H H 0 38.123 295.381 208.225 -HEO HBC1 HBC1 H H 0 38.203 297.423 207.644 -HEO HBC2 HBC2 H H 0 38.920 297.850 209.045 -HEO HMD1 HMD1 H H 0 41.158 291.425 205.997 -HEO HMD2 HMD2 H H 0 40.064 292.469 206.443 -HEO HMD3 HMD3 H H 0 39.643 290.981 206.107 -HEO HAD1 HAD1 H H 0 41.467 288.935 206.642 -HEO HAD2 HAD2 H H 0 41.912 288.151 207.930 -HEO HBD1 HBD1 H H 0 43.838 289.650 208.041 -HEO HBD2 HBD2 H H 0 43.432 290.140 206.585 -HEO H11 H11 H H 0 38.870 295.413 216.236 -HEO HO1 HO1 H H 0 37.934 295.068 218.102 -HEO H121 H121 H H 0 41.260 295.332 216.659 -HEO H122 H122 H H 0 40.935 294.708 218.062 -HEO H131 H131 H H 0 39.896 297.272 217.413 -HEO H132 H132 H H 0 41.376 297.150 217.919 -HEO H14 H14 H H 0 39.052 296.701 219.448 -HEO H161 H161 H H 0 42.200 297.440 221.699 -HEO H162 H162 H H 0 42.109 298.102 220.279 -HEO H171 H171 H H 0 44.091 296.869 220.471 -HEO H172 H172 H H 0 43.233 296.325 219.296 -HEO H18 H18 H H 0 42.965 294.338 220.271 -HEO H201 H201 H H 0 44.088 292.891 223.226 -HEO H202 H202 H H 0 43.724 292.520 221.735 -HEO H211 H211 H H 0 41.471 293.065 222.107 -HEO H212 H212 H H 0 41.795 293.584 223.541 -HEO H22 H22 H H 0 41.640 291.552 224.396 -HEO H241 H241 H H 0 42.518 290.531 221.144 -HEO H242 H242 H H 0 41.061 290.010 220.833 -HEO H243 H243 H H 0 42.123 289.051 221.507 -HEO H251 H251 H H 0 40.088 289.797 224.360 -HEO H252 H252 H H 0 40.903 288.610 223.711 -HEO H253 H253 H H 0 39.657 289.225 222.954 -HEO H261 H261 H H 0 39.135 295.817 221.635 -HEO H262 H262 H H 0 39.915 296.913 222.462 -HEO H263 H263 H H 0 40.561 295.491 222.226 -HEO H271 H271 H H 0 44.849 296.220 222.649 -HEO H272 H272 H H 0 45.397 294.889 223.286 -HEO H273 H273 H H 0 44.052 295.525 223.819 +HEO FE FE FE FE 2.00 42.178 292.190 211.698 +HEO CHA CHA C C1 0 43.952 290.038 209.726 +HEO CHB CHB C C1 0 43.760 290.945 214.457 +HEO CHC CHC C C1 0 40.508 294.415 213.649 +HEO CHD CHD C C1 0 40.707 293.506 208.891 +HEO NA NA N NRD5 -1 43.644 290.718 212.042 +HEO C1A C1A C CR5 0 44.230 289.939 211.100 +HEO C2A C2A C CR5 0 45.109 289.071 211.719 +HEO C3A C3A C CR5 0 45.056 289.327 213.063 +HEO C4A C4A C CR5 0 44.146 290.343 213.247 +HEO CMA CMA C CH3 0 45.843 288.613 214.134 +HEO CAA CAA C CH2 0 45.956 288.034 211.024 +HEO CBA CBA C CH2 0 45.244 286.716 210.722 +HEO CGA CGA C C 0 45.625 286.064 209.395 +HEO O1A O1A O O 0 45.040 286.454 208.362 +HEO O2A O2A O OC -1 46.501 285.175 209.409 +HEO NB NB N NRD5 1 42.141 292.623 213.771 +HEO C1B C1B C CR5 0 42.876 292.005 214.733 +HEO C2B C2B C CR5 0 42.619 292.595 215.950 +HEO C3B C3B C CR5 0 41.685 293.604 215.742 +HEO C4B C4B C CR5 0 41.394 293.587 214.367 +HEO CMB CMB C CH3 0 43.218 292.225 217.284 +HEO NC NC N NRD5 -1 40.806 293.742 211.334 +HEO C1C C1C C CR5 0 40.240 294.539 212.271 +HEO C2C C2C C CR5 0 39.398 295.465 211.652 +HEO C3C C3C C CR5 0 39.449 295.230 210.249 +HEO C4C C4C C CR5 0 40.316 294.147 210.097 +HEO CMC CMC C CH3 0 38.598 296.539 212.337 +HEO CAC CAC C C1 0 38.739 295.906 209.118 +HEO CBC CBC C C2 0 37.764 296.785 209.018 +HEO ND ND N NRD5 1 42.317 291.835 209.620 +HEO C1D C1D C CR5 0 41.611 292.459 208.642 +HEO C2D C2D C CR5 0 41.932 291.898 207.427 +HEO C3D C3D C CR5 0 42.846 290.909 207.662 +HEO C4D C4D C CR5 0 43.082 290.886 209.024 +HEO CMD CMD C CH3 0 41.378 292.282 206.078 +HEO CAD CAD C CH2 0 43.489 290.017 206.629 +HEO CBD CBD C CH2 0 44.812 290.546 206.082 +HEO CGD CGD C C 0 45.283 289.871 204.797 +HEO O1D O1D O O 0 44.798 290.267 203.716 +HEO O2D O2D O OC -1 46.129 288.956 204.891 +HEO C11 C11 C CH1 0 41.084 294.512 216.802 +HEO O11 O11 O OH1 0 41.115 295.870 216.329 +HEO C12 C12 C CH2 0 39.688 293.999 217.209 +HEO C13 C13 C CH2 0 38.825 294.848 218.154 +HEO C14 C14 C C1 0 39.376 295.228 219.505 +HEO C15 C15 C C 0 39.538 294.518 220.638 +HEO C16 C16 C CH2 0 39.370 293.007 220.707 +HEO C17 C17 C CH2 0 37.951 292.394 220.633 +HEO C18 C18 C C1 0 36.841 293.148 221.330 +HEO C19 C19 C C 0 36.058 292.829 222.380 +HEO C20 C20 C CH2 0 34.923 293.753 222.789 +HEO C21 C21 C CH2 0 35.317 295.100 223.433 +HEO C22 C22 C C1 0 36.199 294.993 224.652 +HEO C23 C23 C C 0 35.916 294.734 225.935 +HEO C24 C24 C CH3 0 34.531 294.475 226.519 +HEO C25 C25 C CH3 0 37.024 294.673 226.977 +HEO C26 C26 C CH3 0 39.900 295.163 221.958 +HEO C27 C27 C CH3 0 36.184 291.587 223.238 +HEO HHA HHA H H 0 44.436 289.434 209.183 +HEO HHB HHB H H 0 44.138 290.545 215.225 +HEO HHC HHC H H 0 39.962 294.955 214.200 +HEO HHD HHD H H 0 40.265 293.829 208.121 +HEO HA1 HA1 H H 0 45.954 289.190 214.906 +HEO HA2 HA2 H H 0 46.723 288.376 213.802 +HEO HA3 HA3 H H 0 45.371 287.808 214.401 +HEO HAA1 HAA1 H H 0 46.754 287.840 211.561 +HEO HAA2 HAA2 H H 0 46.292 288.410 210.180 +HEO HBA1 HBA1 H H 0 44.272 286.872 210.723 +HEO HBA2 HBA2 H H 0 45.440 286.080 211.448 +HEO HMB1 HMB1 H H 0 43.450 293.027 217.779 +HEO HMB2 HMB2 H H 0 44.023 291.700 217.159 +HEO HMB3 HMB3 H H 0 42.575 291.707 217.796 +HEO HMC1 HMC1 H H 0 38.539 297.319 211.764 +HEO HMC2 HMC2 H H 0 39.026 296.797 213.168 +HEO HMC3 HMC3 H H 0 37.704 296.209 212.525 +HEO HAC HAC H H 0 39.059 295.683 208.259 +HEO HBC1 HBC1 H H 0 37.500 297.094 208.167 +HEO HBC2 HBC2 H H 0 37.313 297.090 209.786 +HEO HMD1 HMD1 H H 0 42.045 292.136 205.388 +HEO HMD2 HMD2 H H 0 41.132 293.220 206.073 +HEO HMD3 HMD3 H H 0 40.593 291.744 205.884 +HEO HAD1 HAD1 H H 0 42.871 289.880 205.878 +HEO HAD2 HAD2 H H 0 43.645 289.129 207.017 +HEO HBD1 HBD1 H H 0 45.508 290.431 206.770 +HEO HBD2 HBD2 H H 0 44.722 291.512 205.913 +HEO H11 H11 H H 0 41.645 294.479 217.621 +HEO HO1 HO1 H H 0 41.063 296.417 216.982 +HEO H121 H121 H H 0 39.801 293.117 217.620 +HEO H122 H122 H H 0 39.172 293.849 216.389 +HEO H131 H131 H H 0 37.973 294.383 218.286 +HEO H132 H132 H H 0 38.582 295.672 217.680 +HEO H14 H14 H H 0 39.663 296.134 219.538 +HEO H161 H161 H H 0 39.783 292.688 221.538 +HEO H162 H162 H H 0 39.895 292.620 219.977 +HEO H171 H171 H H 0 37.990 291.481 220.973 +HEO H172 H172 H H 0 37.710 292.294 219.691 +HEO H18 H18 H H 0 36.677 293.997 220.932 +HEO H201 H201 H H 0 34.335 293.280 223.414 +HEO H202 H202 H H 0 34.389 293.946 221.991 +HEO H211 H211 H H 0 34.503 295.588 223.669 +HEO H212 H212 H H 0 35.774 295.647 222.763 +HEO H22 H22 H H 0 37.116 295.139 224.447 +HEO H241 H241 H H 0 33.857 294.522 225.827 +HEO H242 H242 H H 0 34.331 295.140 227.196 +HEO H243 H243 H H 0 34.505 293.592 226.921 +HEO H251 H251 H H 0 37.887 294.834 226.565 +HEO H252 H252 H H 0 37.035 293.796 227.394 +HEO H253 H253 H H 0 36.872 295.347 227.658 +HEO H261 H261 H H 0 39.970 296.125 221.852 +HEO H262 H262 H H 0 40.751 294.817 222.268 +HEO H263 H263 H H 0 39.215 294.968 222.617 +HEO H271 H271 H H 0 36.984 291.095 223.014 +HEO H272 H272 H H 0 35.413 291.016 223.097 +HEO H273 H273 H H 0 36.226 291.837 224.175 loop_ _chem_comp_tree.comp_id @@ -396,10 +395,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEO FE NA SING n 2.04 0.09 2.04 0.09 -HEO FE NB SING n 2.04 0.09 2.04 0.09 -HEO FE NC SING n 2.04 0.09 2.04 0.09 -HEO FE ND SING n 2.04 0.09 2.04 0.09 +HEO FE NA SINGLE n 2.04 0.09 2.04 0.09 +HEO FE NB SINGLE n 2.04 0.09 2.04 0.09 +HEO FE NC SINGLE n 2.04 0.09 2.04 0.09 +HEO FE ND SINGLE n 2.04 0.09 2.04 0.09 HEO CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEO CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEO CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -526,221 +525,229 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEO C1A CHA C4D 124.237 3.00 -HEO C1A CHA HHA 117.882 3.00 -HEO C4D CHA HHA 117.882 3.00 -HEO C4A CHB C1B 124.237 3.00 -HEO C4A CHB HHB 117.882 3.00 -HEO C1B CHB HHB 117.882 3.00 -HEO C4B CHC C1C 124.237 3.00 -HEO C4B CHC HHC 117.882 3.00 -HEO C1C CHC HHC 117.882 3.00 -HEO C4C CHD C1D 124.237 3.00 -HEO C4C CHD HHD 117.882 3.00 -HEO C1D CHD HHD 117.882 3.00 -HEO C1A NA C4A 105.249 3.00 -HEO CHA C1A NA 122.751 3.00 -HEO CHA C1A C2A 128.506 3.00 -HEO NA C1A C2A 108.743 1.50 -HEO C1A C2A C3A 108.632 3.00 -HEO C1A C2A CAA 125.377 3.00 -HEO C3A C2A CAA 125.990 1.50 -HEO C2A C3A C4A 108.632 3.00 -HEO C2A C3A CMA 124.744 3.00 -HEO C4A C3A CMA 126.624 1.50 -HEO CHB C4A NA 122.751 3.00 -HEO CHB C4A C3A 128.506 3.00 -HEO NA C4A C3A 108.743 1.50 -HEO C3A CMA HA1 109.572 1.50 -HEO C3A CMA HA2 109.572 1.50 -HEO C3A CMA HA3 109.572 1.50 -HEO HA1 CMA HA2 109.322 1.87 -HEO HA1 CMA HA3 109.322 1.87 -HEO HA2 CMA HA3 109.322 1.87 -HEO C2A CAA CBA 113.932 3.00 -HEO C2A CAA HAA1 109.001 1.50 -HEO C2A CAA HAA2 109.001 1.50 -HEO CBA CAA HAA1 108.631 1.50 -HEO CBA CAA HAA2 108.631 1.50 -HEO HAA1 CAA HAA2 107.419 2.31 -HEO CAA CBA CGA 114.716 3.00 -HEO CAA CBA HBA1 108.790 1.50 -HEO CAA CBA HBA2 108.790 1.50 -HEO CGA CBA HBA1 108.586 1.50 -HEO CGA CBA HBA2 108.586 1.50 -HEO HBA1 CBA HBA2 107.505 1.50 -HEO CBA CGA O1A 117.968 3.00 -HEO CBA CGA O2A 117.968 3.00 -HEO O1A CGA O2A 124.063 1.82 -HEO C1B NB C4B 105.249 3.00 -HEO CHB C1B NB 122.751 3.00 -HEO CHB C1B C2B 128.506 3.00 -HEO NB C1B C2B 108.743 1.50 -HEO C1B C2B C3B 108.632 3.00 -HEO C1B C2B CMB 126.744 1.50 -HEO C3B C2B CMB 124.624 3.00 -HEO C2B C3B C4B 108.632 3.00 -HEO C2B C3B C11 125.684 3.00 -HEO C4B C3B C11 125.684 3.00 -HEO CHC C4B NB 122.751 3.00 -HEO CHC C4B C3B 128.506 3.00 -HEO NB C4B C3B 108.743 1.50 -HEO C2B CMB HMB1 109.572 1.50 -HEO C2B CMB HMB2 109.572 1.50 -HEO C2B CMB HMB3 109.572 1.50 -HEO HMB1 CMB HMB2 109.322 1.87 -HEO HMB1 CMB HMB3 109.322 1.87 -HEO HMB2 CMB HMB3 109.322 1.87 -HEO C1C NC C4C 105.796 3.00 -HEO CHC C1C NC 122.477 3.00 -HEO CHC C1C C2C 128.232 3.00 -HEO NC C1C C2C 109.291 1.50 -HEO C1C C2C C3C 108.186 3.00 -HEO C1C C2C CMC 126.778 1.50 -HEO C3C C2C CMC 125.036 3.00 -HEO C2C C3C C4C 107.432 3.00 -HEO C2C C3C CAC 125.770 3.00 -HEO C4C C3C CAC 126.798 3.00 -HEO CHD C4C NC 121.757 3.00 -HEO CHD C4C C3C 128.949 3.00 -HEO NC C4C C3C 109.294 2.29 -HEO C2C CMC HMC1 109.572 1.50 -HEO C2C CMC HMC2 109.572 1.50 -HEO C2C CMC HMC3 109.572 1.50 -HEO HMC1 CMC HMC2 109.322 1.87 -HEO HMC1 CMC HMC3 109.322 1.87 -HEO HMC2 CMC HMC3 109.322 1.87 -HEO C3C CAC CBC 127.109 3.00 -HEO C3C CAC HAC 116.019 1.61 -HEO CBC CAC HAC 116.872 2.59 -HEO CAC CBC HBC1 119.970 1.50 -HEO CAC CBC HBC2 119.970 1.50 -HEO HBC1 CBC HBC2 120.061 1.50 -HEO C1D ND C4D 105.249 3.00 -HEO CHD C1D ND 122.751 3.00 -HEO CHD C1D C2D 128.506 3.00 -HEO ND C1D C2D 108.743 1.50 -HEO C1D C2D C3D 108.632 3.00 -HEO C1D C2D CMD 126.624 1.50 -HEO C3D C2D CMD 124.744 3.00 -HEO C2D C3D C4D 108.632 3.00 -HEO C2D C3D CAD 125.990 1.50 -HEO C4D C3D CAD 125.377 3.00 -HEO CHA C4D ND 122.751 3.00 -HEO CHA C4D C3D 128.506 3.00 -HEO ND C4D C3D 108.743 1.50 -HEO C2D CMD HMD1 109.572 1.50 -HEO C2D CMD HMD2 109.572 1.50 -HEO C2D CMD HMD3 109.572 1.50 -HEO HMD1 CMD HMD2 109.322 1.87 -HEO HMD1 CMD HMD3 109.322 1.87 -HEO HMD2 CMD HMD3 109.322 1.87 -HEO C3D CAD CBD 113.932 3.00 -HEO C3D CAD HAD1 109.001 1.50 -HEO C3D CAD HAD2 109.001 1.50 -HEO CBD CAD HAD1 108.631 1.50 -HEO CBD CAD HAD2 108.631 1.50 -HEO HAD1 CAD HAD2 107.419 2.31 -HEO CAD CBD CGD 114.716 3.00 -HEO CAD CBD HBD1 108.790 1.50 -HEO CAD CBD HBD2 108.790 1.50 -HEO CGD CBD HBD1 108.586 1.50 -HEO CGD CBD HBD2 108.586 1.50 -HEO HBD1 CBD HBD2 107.505 1.50 -HEO CBD CGD O1D 117.968 3.00 -HEO CBD CGD O2D 117.968 3.00 -HEO O1D CGD O2D 124.063 1.82 -HEO C3B C11 O11 108.273 2.37 -HEO C3B C11 C12 111.578 1.85 -HEO C3B C11 H11 108.777 1.50 -HEO O11 C11 C12 110.778 3.00 -HEO O11 C11 H11 108.156 1.50 -HEO C12 C11 H11 107.263 1.50 -HEO C11 O11 HO1 108.896 3.00 -HEO C11 C12 C13 113.393 3.00 -HEO C11 C12 H121 108.970 1.50 -HEO C11 C12 H122 108.970 1.50 -HEO C13 C12 H121 108.873 1.50 -HEO C13 C12 H122 108.873 1.50 -HEO H121 C12 H122 107.693 2.03 -HEO C12 C13 C14 113.337 3.00 -HEO C12 C13 H131 108.870 1.50 -HEO C12 C13 H132 108.870 1.50 -HEO C14 C13 H131 109.189 1.50 -HEO C14 C13 H132 109.189 1.50 -HEO H131 C13 H132 107.682 2.95 -HEO C13 C14 C15 128.138 1.50 -HEO C13 C14 H14 115.645 2.32 -HEO C15 C14 H14 116.218 1.50 -HEO C14 C15 C16 121.019 1.50 -HEO C14 C15 C26 123.875 1.50 -HEO C16 C15 C26 115.106 1.50 -HEO C15 C16 C17 113.569 3.00 -HEO C15 C16 H161 108.787 1.50 -HEO C15 C16 H162 108.787 1.50 -HEO C17 C16 H161 108.900 1.50 -HEO C17 C16 H162 108.900 1.50 -HEO H161 C16 H162 107.670 1.50 -HEO C16 C17 C18 112.257 3.00 -HEO C16 C17 H171 109.163 1.50 -HEO C16 C17 H172 109.163 1.50 -HEO C18 C17 H171 109.189 1.50 -HEO C18 C17 H172 109.189 1.50 -HEO H171 C17 H172 107.682 2.95 -HEO C17 C18 C19 128.138 1.50 -HEO C17 C18 H18 115.645 2.32 -HEO C19 C18 H18 116.218 1.50 -HEO C18 C19 C20 121.019 1.50 -HEO C18 C19 C27 123.875 1.50 -HEO C20 C19 C27 115.106 1.50 -HEO C19 C20 C21 113.569 3.00 -HEO C19 C20 H201 108.787 1.50 -HEO C19 C20 H202 108.787 1.50 -HEO C21 C20 H201 108.900 1.50 -HEO C21 C20 H202 108.900 1.50 -HEO H201 C20 H202 107.670 1.50 -HEO C20 C21 C22 112.257 3.00 -HEO C20 C21 H211 109.163 1.50 -HEO C20 C21 H212 109.163 1.50 -HEO C22 C21 H211 109.189 1.50 -HEO C22 C21 H212 109.189 1.50 -HEO H211 C21 H212 107.682 2.95 -HEO C21 C22 C23 128.168 1.83 -HEO C21 C22 H22 115.670 2.32 -HEO C23 C22 H22 116.162 1.50 -HEO C22 C23 C24 122.695 2.79 -HEO C22 C23 C25 122.691 2.79 -HEO C24 C23 C25 114.605 1.50 -HEO C23 C24 H241 109.631 1.50 -HEO C23 C24 H242 109.631 1.50 -HEO C23 C24 H243 109.631 1.50 -HEO H241 C24 H242 109.310 2.16 -HEO H241 C24 H243 109.310 2.16 -HEO H242 C24 H243 109.310 2.16 -HEO C23 C25 H251 109.631 1.50 -HEO C23 C25 H252 109.631 1.50 -HEO C23 C25 H253 109.631 1.50 -HEO H251 C25 H252 109.310 2.16 -HEO H251 C25 H253 109.310 2.16 -HEO H252 C25 H253 109.310 2.16 -HEO C15 C26 H261 109.593 1.50 -HEO C15 C26 H262 109.593 1.50 -HEO C15 C26 H263 109.593 1.50 -HEO H261 C26 H262 109.310 2.16 -HEO H261 C26 H263 109.310 2.16 -HEO H262 C26 H263 109.310 2.16 -HEO C19 C27 H271 109.593 1.50 -HEO C19 C27 H272 109.593 1.50 -HEO C19 C27 H273 109.593 1.50 -HEO H271 C27 H272 109.310 2.16 -HEO H271 C27 H273 109.310 2.16 -HEO H272 C27 H273 109.310 2.16 -HEO NB FE NA 90.000 6.00 -HEO NB FE NC 90.000 6.00 -HEO NB FE ND 180.00 6.000 -HEO NA FE NC 180.00 6.000 -HEO NA FE ND 90.000 6.00 -HEO NC FE ND 90.000 6.00 +HEO FE NA C1A 127.3755 5.0 +HEO FE NA C4A 127.3755 5.0 +HEO FE NB C1B 127.3755 5.0 +HEO FE NB C4B 127.3755 5.0 +HEO FE NC C1C 127.1020 5.0 +HEO FE NC C4C 127.1020 5.0 +HEO FE ND C1D 127.3755 5.0 +HEO FE ND C4D 127.3755 5.0 +HEO C1A CHA C4D 124.237 3.00 +HEO C1A CHA HHA 117.882 3.00 +HEO C4D CHA HHA 117.882 3.00 +HEO C4A CHB C1B 124.237 3.00 +HEO C4A CHB HHB 117.882 3.00 +HEO C1B CHB HHB 117.882 3.00 +HEO C4B CHC C1C 124.237 3.00 +HEO C4B CHC HHC 117.882 3.00 +HEO C1C CHC HHC 117.882 3.00 +HEO C4C CHD C1D 124.237 3.00 +HEO C4C CHD HHD 117.882 3.00 +HEO C1D CHD HHD 117.882 3.00 +HEO C1A NA C4A 105.249 3.00 +HEO CHA C1A NA 122.751 3.00 +HEO CHA C1A C2A 128.506 3.00 +HEO NA C1A C2A 108.743 1.50 +HEO C1A C2A C3A 108.632 3.00 +HEO C1A C2A CAA 125.377 3.00 +HEO C3A C2A CAA 125.990 1.50 +HEO C2A C3A C4A 108.632 3.00 +HEO C2A C3A CMA 124.744 3.00 +HEO C4A C3A CMA 126.624 1.50 +HEO CHB C4A NA 122.751 3.00 +HEO CHB C4A C3A 128.506 3.00 +HEO NA C4A C3A 108.743 1.50 +HEO C3A CMA HA1 109.572 1.50 +HEO C3A CMA HA2 109.572 1.50 +HEO C3A CMA HA3 109.572 1.50 +HEO HA1 CMA HA2 109.322 1.87 +HEO HA1 CMA HA3 109.322 1.87 +HEO HA2 CMA HA3 109.322 1.87 +HEO C2A CAA CBA 113.932 3.00 +HEO C2A CAA HAA1 109.001 1.50 +HEO C2A CAA HAA2 109.001 1.50 +HEO CBA CAA HAA1 108.631 1.50 +HEO CBA CAA HAA2 108.631 1.50 +HEO HAA1 CAA HAA2 107.419 2.31 +HEO CAA CBA CGA 114.716 3.00 +HEO CAA CBA HBA1 108.790 1.50 +HEO CAA CBA HBA2 108.790 1.50 +HEO CGA CBA HBA1 108.586 1.50 +HEO CGA CBA HBA2 108.586 1.50 +HEO HBA1 CBA HBA2 107.505 1.50 +HEO CBA CGA O1A 117.968 3.00 +HEO CBA CGA O2A 117.968 3.00 +HEO O1A CGA O2A 124.063 1.82 +HEO C1B NB C4B 105.249 3.00 +HEO CHB C1B NB 122.751 3.00 +HEO CHB C1B C2B 128.506 3.00 +HEO NB C1B C2B 108.743 1.50 +HEO C1B C2B C3B 108.632 3.00 +HEO C1B C2B CMB 126.744 1.50 +HEO C3B C2B CMB 124.624 3.00 +HEO C2B C3B C4B 108.632 3.00 +HEO C2B C3B C11 125.684 3.00 +HEO C4B C3B C11 125.684 3.00 +HEO CHC C4B NB 122.751 3.00 +HEO CHC C4B C3B 128.506 3.00 +HEO NB C4B C3B 108.743 1.50 +HEO C2B CMB HMB1 109.572 1.50 +HEO C2B CMB HMB2 109.572 1.50 +HEO C2B CMB HMB3 109.572 1.50 +HEO HMB1 CMB HMB2 109.322 1.87 +HEO HMB1 CMB HMB3 109.322 1.87 +HEO HMB2 CMB HMB3 109.322 1.87 +HEO C1C NC C4C 105.796 3.00 +HEO CHC C1C NC 122.477 3.00 +HEO CHC C1C C2C 128.232 3.00 +HEO NC C1C C2C 109.291 1.50 +HEO C1C C2C C3C 108.186 3.00 +HEO C1C C2C CMC 126.778 1.50 +HEO C3C C2C CMC 125.036 3.00 +HEO C2C C3C C4C 107.432 3.00 +HEO C2C C3C CAC 125.770 3.00 +HEO C4C C3C CAC 126.798 3.00 +HEO CHD C4C NC 121.757 3.00 +HEO CHD C4C C3C 128.949 3.00 +HEO NC C4C C3C 109.294 2.29 +HEO C2C CMC HMC1 109.572 1.50 +HEO C2C CMC HMC2 109.572 1.50 +HEO C2C CMC HMC3 109.572 1.50 +HEO HMC1 CMC HMC2 109.322 1.87 +HEO HMC1 CMC HMC3 109.322 1.87 +HEO HMC2 CMC HMC3 109.322 1.87 +HEO C3C CAC CBC 127.109 3.00 +HEO C3C CAC HAC 116.019 1.61 +HEO CBC CAC HAC 116.872 2.59 +HEO CAC CBC HBC1 119.970 1.50 +HEO CAC CBC HBC2 119.970 1.50 +HEO HBC1 CBC HBC2 120.061 1.50 +HEO C1D ND C4D 105.249 3.00 +HEO CHD C1D ND 122.751 3.00 +HEO CHD C1D C2D 128.506 3.00 +HEO ND C1D C2D 108.743 1.50 +HEO C1D C2D C3D 108.632 3.00 +HEO C1D C2D CMD 126.624 1.50 +HEO C3D C2D CMD 124.744 3.00 +HEO C2D C3D C4D 108.632 3.00 +HEO C2D C3D CAD 125.990 1.50 +HEO C4D C3D CAD 125.377 3.00 +HEO CHA C4D ND 122.751 3.00 +HEO CHA C4D C3D 128.506 3.00 +HEO ND C4D C3D 108.743 1.50 +HEO C2D CMD HMD1 109.572 1.50 +HEO C2D CMD HMD2 109.572 1.50 +HEO C2D CMD HMD3 109.572 1.50 +HEO HMD1 CMD HMD2 109.322 1.87 +HEO HMD1 CMD HMD3 109.322 1.87 +HEO HMD2 CMD HMD3 109.322 1.87 +HEO C3D CAD CBD 113.932 3.00 +HEO C3D CAD HAD1 109.001 1.50 +HEO C3D CAD HAD2 109.001 1.50 +HEO CBD CAD HAD1 108.631 1.50 +HEO CBD CAD HAD2 108.631 1.50 +HEO HAD1 CAD HAD2 107.419 2.31 +HEO CAD CBD CGD 114.716 3.00 +HEO CAD CBD HBD1 108.790 1.50 +HEO CAD CBD HBD2 108.790 1.50 +HEO CGD CBD HBD1 108.586 1.50 +HEO CGD CBD HBD2 108.586 1.50 +HEO HBD1 CBD HBD2 107.505 1.50 +HEO CBD CGD O1D 117.968 3.00 +HEO CBD CGD O2D 117.968 3.00 +HEO O1D CGD O2D 124.063 1.82 +HEO C3B C11 O11 108.273 2.37 +HEO C3B C11 C12 111.578 1.85 +HEO C3B C11 H11 108.777 1.50 +HEO O11 C11 C12 110.778 3.00 +HEO O11 C11 H11 108.156 1.50 +HEO C12 C11 H11 107.263 1.50 +HEO C11 O11 HO1 108.896 3.00 +HEO C11 C12 C13 113.393 3.00 +HEO C11 C12 H121 108.970 1.50 +HEO C11 C12 H122 108.970 1.50 +HEO C13 C12 H121 108.873 1.50 +HEO C13 C12 H122 108.873 1.50 +HEO H121 C12 H122 107.693 2.03 +HEO C12 C13 C14 113.337 3.00 +HEO C12 C13 H131 108.870 1.50 +HEO C12 C13 H132 108.870 1.50 +HEO C14 C13 H131 109.189 1.50 +HEO C14 C13 H132 109.189 1.50 +HEO H131 C13 H132 107.682 2.95 +HEO C13 C14 C15 128.138 1.50 +HEO C13 C14 H14 115.645 2.32 +HEO C15 C14 H14 116.218 1.50 +HEO C14 C15 C16 121.019 1.50 +HEO C14 C15 C26 123.875 1.50 +HEO C16 C15 C26 115.106 1.50 +HEO C15 C16 C17 113.569 3.00 +HEO C15 C16 H161 108.787 1.50 +HEO C15 C16 H162 108.787 1.50 +HEO C17 C16 H161 108.900 1.50 +HEO C17 C16 H162 108.900 1.50 +HEO H161 C16 H162 107.670 1.50 +HEO C16 C17 C18 112.257 3.00 +HEO C16 C17 H171 109.163 1.50 +HEO C16 C17 H172 109.163 1.50 +HEO C18 C17 H171 109.189 1.50 +HEO C18 C17 H172 109.189 1.50 +HEO H171 C17 H172 107.682 2.95 +HEO C17 C18 C19 128.138 1.50 +HEO C17 C18 H18 115.645 2.32 +HEO C19 C18 H18 116.218 1.50 +HEO C18 C19 C20 121.019 1.50 +HEO C18 C19 C27 123.875 1.50 +HEO C20 C19 C27 115.106 1.50 +HEO C19 C20 C21 113.569 3.00 +HEO C19 C20 H201 108.787 1.50 +HEO C19 C20 H202 108.787 1.50 +HEO C21 C20 H201 108.900 1.50 +HEO C21 C20 H202 108.900 1.50 +HEO H201 C20 H202 107.670 1.50 +HEO C20 C21 C22 112.257 3.00 +HEO C20 C21 H211 109.163 1.50 +HEO C20 C21 H212 109.163 1.50 +HEO C22 C21 H211 109.189 1.50 +HEO C22 C21 H212 109.189 1.50 +HEO H211 C21 H212 107.682 2.95 +HEO C21 C22 C23 128.168 1.83 +HEO C21 C22 H22 115.670 2.32 +HEO C23 C22 H22 116.162 1.50 +HEO C22 C23 C24 122.695 2.79 +HEO C22 C23 C25 122.691 2.79 +HEO C24 C23 C25 114.605 1.50 +HEO C23 C24 H241 109.631 1.50 +HEO C23 C24 H242 109.631 1.50 +HEO C23 C24 H243 109.631 1.50 +HEO H241 C24 H242 109.310 2.16 +HEO H241 C24 H243 109.310 2.16 +HEO H242 C24 H243 109.310 2.16 +HEO C23 C25 H251 109.631 1.50 +HEO C23 C25 H252 109.631 1.50 +HEO C23 C25 H253 109.631 1.50 +HEO H251 C25 H252 109.310 2.16 +HEO H251 C25 H253 109.310 2.16 +HEO H252 C25 H253 109.310 2.16 +HEO C15 C26 H261 109.593 1.50 +HEO C15 C26 H262 109.593 1.50 +HEO C15 C26 H263 109.593 1.50 +HEO H261 C26 H262 109.310 2.16 +HEO H261 C26 H263 109.310 2.16 +HEO H262 C26 H263 109.310 2.16 +HEO C19 C27 H271 109.593 1.50 +HEO C19 C27 H272 109.593 1.50 +HEO C19 C27 H273 109.593 1.50 +HEO H271 C27 H272 109.310 2.16 +HEO H271 C27 H273 109.310 2.16 +HEO H272 C27 H273 109.310 2.16 +HEO NB FE NA 89.77 6.92 +HEO NB FE NC 89.77 6.92 +HEO NB FE ND 172.48 12.51 +HEO NA FE NC 172.48 12.51 +HEO NA FE ND 89.77 6.92 +HEO NC FE ND 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -752,89 +759,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEO sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HEO sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HEO sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HEO sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HEO sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HEO sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HEO const_15 C2B C1B NB C4B 0.000 0.0 1 -HEO const_91 C3B C4B NB C1B 0.000 0.0 1 -HEO const_17 NB C1B C2B C3B 0.000 0.0 1 -HEO const_20 CHB C1B C2B CMB 0.000 0.0 1 -HEO const_21 C1B C2B C3B C4B 0.000 0.0 1 -HEO const_24 CMB C2B C3B C11 0.000 0.0 1 -HEO sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -HEO const_25 C2B C3B C4B NB 0.000 0.0 1 -HEO const_28 C11 C3B C4B CHC 0.000 0.0 1 -HEO sp2_sp3_25 C2B C3B C11 O11 150.000 20.0 6 -HEO sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HEO sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HEO sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HEO sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HEO const_29 C2C C1C NC C4C 0.000 0.0 1 -HEO const_93 C3C C4C NC C1C 0.000 0.0 1 -HEO const_31 NC C1C C2C C3C 0.000 0.0 1 -HEO const_34 CHC C1C C2C CMC 0.000 0.0 1 -HEO const_35 C1C C2C C3C C4C 0.000 0.0 1 -HEO const_38 CMC C2C C3C CAC 0.000 0.0 1 -HEO sp2_sp3_31 C1C C2C CMC HMC1 150.000 20.0 6 -HEO const_39 C2C C3C C4C NC 0.000 0.0 1 -HEO const_42 CAC C3C C4C CHD 0.000 0.0 1 -HEO sp2_sp2_95 C2C C3C CAC CBC 180.000 5.0 2 -HEO sp2_sp2_98 C4C C3C CAC HAC 180.000 5.0 2 -HEO sp2_sp2_99 C3C CAC CBC HBC1 180.000 5.0 2 -HEO sp2_sp2_102 HAC CAC CBC HBC2 180.000 5.0 2 -HEO const_43 C2D C1D ND C4D 0.000 0.0 1 -HEO const_103 C3D C4D ND C1D 0.000 0.0 1 -HEO sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HEO sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HEO sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HEO sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HEO const_45 ND C1D C2D C3D 0.000 0.0 1 -HEO const_48 CHD C1D C2D CMD 0.000 0.0 1 -HEO const_49 C1D C2D C3D C4D 0.000 0.0 1 -HEO const_52 CMD C2D C3D CAD 0.000 0.0 1 -HEO sp2_sp3_37 C1D C2D CMD HMD1 150.000 20.0 6 -HEO const_53 C2D C3D C4D ND 0.000 0.0 1 -HEO const_56 CAD C3D C4D CHA 0.000 0.0 1 -HEO sp2_sp3_44 C2D C3D CAD CBD -90.000 20.0 6 -HEO sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HEO sp2_sp3_50 O1D CGD CBD CAD 120.000 20.0 6 -HEO sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HEO sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HEO sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HEO sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HEO sp3_sp3_20 C12 C11 O11 HO1 60.000 10.0 3 -HEO sp3_sp3_25 O11 C11 C12 C13 60.000 10.0 3 -HEO sp3_sp3_31 C11 C12 C13 C14 180.000 10.0 3 -HEO sp2_sp3_56 C15 C14 C13 C12 120.000 20.0 6 -HEO sp2_sp2_105 C13 C14 C15 C16 180.000 5.0 2 -HEO sp2_sp2_108 H14 C14 C15 C26 180.000 5.0 2 -HEO sp2_sp3_62 C14 C15 C16 C17 120.000 20.0 6 -HEO sp2_sp3_67 C14 C15 C26 H261 0.000 20.0 6 -HEO sp3_sp3_40 C15 C16 C17 C18 180.000 10.0 3 -HEO sp2_sp3_74 C19 C18 C17 C16 120.000 20.0 6 -HEO sp2_sp2_109 C17 C18 C19 C20 180.000 5.0 2 -HEO sp2_sp2_112 H18 C18 C19 C27 180.000 5.0 2 -HEO sp2_sp3_80 C18 C19 C20 C21 120.000 20.0 6 -HEO sp2_sp3_85 C18 C19 C27 H271 0.000 20.0 6 -HEO const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HEO const_89 C3A C4A NA C1A 0.000 0.0 1 -HEO sp3_sp3_49 C19 C20 C21 C22 180.000 10.0 3 -HEO sp2_sp3_92 C23 C22 C21 C20 120.000 20.0 6 -HEO sp2_sp2_113 C21 C22 C23 C24 180.000 5.0 2 -HEO sp2_sp2_116 H22 C22 C23 C25 180.000 5.0 2 -HEO sp2_sp3_97 C22 C23 C24 H241 0.000 20.0 6 -HEO sp2_sp3_103 C22 C23 C25 H251 0.000 20.0 6 -HEO const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HEO const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HEO sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HEO const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HEO const_10 CAA C2A C3A CMA 0.000 0.0 1 -HEO const_11 C2A C3A C4A NA 0.000 0.0 1 -HEO const_14 CMA C3A C4A CHB 0.000 0.0 1 -HEO sp2_sp3_7 C2A C3A CMA HA1 150.000 20.0 6 +HEO sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEO sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEO sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEO sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEO const_0 CHB C1B NB C4B 180.000 0.0 1 +HEO const_1 CHC C4B NB C1B 180.000 0.0 1 +HEO const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEO const_3 CMB C2B C3B C11 0.000 0.0 1 +HEO sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HEO const_4 C11 C3B C4B CHC 0.000 0.0 1 +HEO sp2_sp3_3 C2B C3B C11 O11 150.000 20.0 6 +HEO sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +HEO sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +HEO const_5 CHC C1C NC C4C 180.000 0.0 1 +HEO const_6 CHD C4C NC C1C 180.000 0.0 1 +HEO const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEO const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEO sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HEO const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEO sp2_sp2_5 C2C C3C CAC CBC 180.000 5.0 2 +HEO sp2_sp2_6 C3C CAC CBC HBC1 180.000 5.0 2 +HEO const_10 CHD C1D ND C4D 180.000 0.0 1 +HEO const_11 CHA C4D ND C1D 180.000 0.0 1 +HEO sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HEO sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +HEO const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEO const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEO sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HEO const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEO sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HEO sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HEO sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HEO sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +HEO sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +HEO sp3_sp3_3 C12 C11 O11 HO1 60.000 10.0 3 +HEO sp3_sp3_4 O11 C11 C12 C13 60.000 10.0 3 +HEO sp3_sp3_5 C11 C12 C13 C14 180.000 10.0 3 +HEO sp2_sp3_8 C15 C14 C13 C12 120.000 20.0 6 +HEO sp2_sp2_11 C13 C14 C15 C16 180.000 5.0 2 +HEO sp2_sp3_9 C14 C15 C16 C17 120.000 20.0 6 +HEO sp2_sp3_10 C14 C15 C26 H261 0.000 20.0 6 +HEO sp3_sp3_6 C15 C16 C17 C18 180.000 10.0 3 +HEO sp2_sp3_11 C19 C18 C17 C16 120.000 20.0 6 +HEO sp2_sp2_12 C17 C18 C19 C20 180.000 5.0 2 +HEO sp2_sp3_12 C18 C19 C20 C21 120.000 20.0 6 +HEO sp2_sp3_13 C18 C19 C27 H271 0.000 20.0 6 +HEO const_15 CHA C1A NA C4A 180.000 0.0 1 +HEO const_16 CHB C4A NA C1A 180.000 0.0 1 +HEO sp3_sp3_7 C19 C20 C21 C22 180.000 10.0 3 +HEO sp2_sp3_14 C23 C22 C21 C20 120.000 20.0 6 +HEO sp2_sp2_13 C21 C22 C23 C24 180.000 5.0 2 +HEO sp2_sp3_15 C22 C23 C24 H241 0.000 20.0 6 +HEO sp2_sp3_16 C22 C23 C25 H251 0.000 20.0 6 +HEO const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEO sp2_sp3_17 C1A C2A CAA CBA -90.000 20.0 6 +HEO const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEO const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEO sp2_sp3_18 C2A C3A CMA HA1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -851,6 +833,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HEO plan-19 FE 0.060 +HEO plan-19 NA 0.060 +HEO plan-19 C1A 0.060 +HEO plan-19 C4A 0.060 +HEO plan-20 FE 0.060 +HEO plan-20 NB 0.060 +HEO plan-20 C1B 0.060 +HEO plan-20 C4B 0.060 +HEO plan-21 FE 0.060 +HEO plan-21 NC 0.060 +HEO plan-21 C1C 0.060 +HEO plan-21 C4C 0.060 +HEO plan-22 FE 0.060 +HEO plan-22 ND 0.060 +HEO plan-22 C1D 0.060 +HEO plan-22 C4D 0.060 HEO plan-1 C11 0.020 HEO plan-1 C1B 0.020 HEO plan-1 C2B 0.020 @@ -975,14 +973,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEO acedrg 289 "dictionary generator" -HEO acedrg_database 12 "data source" -HEO rdkit 2019.09.1 "Chemoinformatics tool" -HEO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HEO servalcat 0.4.62 'optimization tool' +HEO acedrg 311 'dictionary generator' +HEO 'acedrg_database' 12 'data source' +HEO rdkit 2019.09.1 'Chemoinformatics tool' +HEO servalcat 0.4.93 'optimization tool' +HEO metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HES.cif b/h/HES.cif index eca6afbdd2..9d59fdbeff 100644 --- a/h/HES.cif +++ b/h/HES.cif @@ -20,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HES ZN ZN ZN ZN 4.00 0.868 -3.483 2.012 -HES CHA CHA C C1 0 1.701 -4.147 -1.213 -HES CHB CHB C C1 0 -0.433 -0.499 1.045 -HES CHC CHC C C1 0 -0.135 -2.897 5.197 -HES CHD CHD C C1 0 1.998 -6.562 2.922 -HES NA NA N NRD5 -1 0.653 -2.499 0.222 -HES C1A C1A C CR5 0 1.082 -2.920 -1.001 -HES C2A C2A C CR5 0 0.799 -1.961 -1.955 -HES C3A C3A C CR5 0 0.194 -0.922 -1.313 -HES C4A C4A C CR5 0 0.114 -1.262 0.018 -HES CMA CMA C CH3 0 -0.283 0.358 -1.952 -HES CAA CAA C CH2 0 1.123 -2.045 -3.426 -HES CBA CBA C CH2 0 2.523 -1.544 -3.771 -HES CGA CGA C C 0 2.830 -1.492 -5.265 -HES O1A O1A O O 0 3.325 -2.509 -5.797 -HES O2A O2A O OC -1 2.572 -0.436 -5.879 -HES NB NB N NRD5 -1 -0.129 -1.950 2.954 -HES C1B C1B C CR5 0 -0.583 -0.796 2.398 -HES C2B C2B C CR5 0 -1.203 0.007 3.357 -HES C3B C3B C CR5 0 -1.148 -0.681 4.597 -HES C4B C4B C CR5 0 -0.464 -1.863 4.302 -HES CMB CMB C CH3 0 -1.842 1.348 3.115 -HES CAB CAB C C1 0 -1.621 -0.326 5.980 -HES CBB CBB C CH3 0 -2.143 0.939 6.600 -HES NC NC N NRD5 -1 0.910 -4.549 3.767 -HES C1C C1C C CR5 0 0.462 -4.140 4.983 -HES C2C C2C C CR5 0 0.677 -5.127 5.947 -HES C3C C3C C CR5 0 1.292 -6.233 5.306 -HES C4C C4C C CR5 0 1.429 -5.824 3.978 -HES CMC CMC C CH3 0 0.301 -5.049 7.402 -HES CAC CAC C C1 0 1.778 -7.564 5.813 -HES CBC CBC C CH3 0 1.966 -8.143 7.187 -HES ND ND N NRD5 -1 1.688 -5.085 1.025 -HES C1D C1D C CR5 0 2.121 -6.259 1.568 -HES C2D C2D C CR5 0 2.672 -7.058 0.592 -HES C3D C3D C CR5 0 2.587 -6.372 -0.584 -HES C4D C4D C CR5 0 1.984 -5.161 -0.304 -HES CMD CMD C CH3 0 3.273 -8.430 0.773 -HES CAD CAD C CH2 0 3.074 -6.836 -1.935 -HES CBD CBD C CH2 0 4.499 -6.396 -2.258 -HES CGD CGD C C 0 5.051 -6.945 -3.571 -HES O1D O1D O O 0 5.518 -8.103 -3.571 -HES O2D O2D O OC -1 5.008 -6.208 -4.578 -HES HHA HHA H H 0 1.989 -4.305 -2.099 -HES HHB HHB H H 0 -0.717 0.366 0.791 -HES HHC HHC H H 0 -0.314 -2.699 6.103 -HES HHD HHD H H 0 2.382 -7.385 3.178 -HES HMA1 HMA1 H H 0 -1.013 0.738 -1.438 -HES HMA2 HMA2 H H 0 -0.605 0.185 -2.851 -HES HMA3 HMA3 H H 0 0.448 0.995 -1.990 -HES HAA1 HAA1 H H 0 0.468 -1.531 -3.945 -HES HAA2 HAA2 H H 0 1.039 -2.975 -3.729 -HES HBA1 HBA1 H H 0 3.184 -2.130 -3.336 -HES HBA2 HBA2 H H 0 2.637 -0.641 -3.396 -HES HMB1 HMB1 H H 0 -2.592 1.466 3.717 -HES HMB2 HMB2 H H 0 -2.169 1.405 2.203 -HES HMB3 HMB3 H H 0 -1.191 2.051 3.268 -HES HAB HAB H H 0 -1.630 -1.024 6.611 -HES HBB1 HBB1 H H 0 -1.975 1.693 5.991 -HES HBB2 HBB2 H H 0 -1.654 1.044 7.454 -HES HBB3 HBB3 H H 0 -3.112 0.795 6.748 -HES HMC1 HMC1 H H 0 0.057 -5.930 7.725 -HES HMC2 HMC2 H H 0 -0.458 -4.458 7.523 -HES HMC3 HMC3 H H 0 1.055 -4.715 7.916 -HES HAC HAC H H 0 1.998 -8.206 5.161 -HES HBC1 HBC1 H H 0 1.877 -7.429 7.859 -HES HBC2 HBC2 H H 0 2.874 -8.537 7.193 -HES HBC3 HBC3 H H 0 1.266 -8.836 7.294 -HES HMD1 HMD1 H H 0 3.115 -8.973 -0.014 -HES HMD2 HMD2 H H 0 2.868 -8.875 1.534 -HES HMD3 HMD3 H H 0 4.229 -8.349 0.921 -HES HAD1 HAD1 H H 0 2.475 -6.494 -2.634 -HES HAD2 HAD2 H H 0 3.025 -7.814 -1.993 -HES HBD1 HBD1 H H 0 5.092 -6.681 -1.525 -HES HBD2 HBD2 H H 0 4.526 -5.412 -2.294 +HES ZN ZN ZN ZN 4.00 0.922 -3.346 2.037 +HES CHA CHA C C1 0 1.536 -4.144 -1.235 +HES CHB CHB C C1 0 -0.450 -0.373 1.038 +HES CHC CHC C C1 0 0.309 -2.555 5.308 +HES CHD CHD C C1 0 2.274 -6.353 3.001 +HES NA NA N NRD5 -1 0.587 -2.392 0.166 +HES C1A C1A C CR5 0 0.913 -2.894 -1.049 +HES C2A C2A C CR5 0 0.528 -1.988 -2.020 +HES C3A C3A C CR5 0 -0.034 -0.917 -1.377 +HES C4A C4A C CR5 0 0.011 -1.178 -0.026 +HES CMA CMA C CH3 0 -0.585 0.315 -2.049 +HES CAA CAA C CH2 0 0.712 -2.150 -3.508 +HES CBA CBA C CH2 0 2.064 -1.661 -4.019 +HES CGA CGA C C 0 2.409 -2.114 -5.435 +HES O1A O1A O O 0 2.869 -3.265 -5.585 +HES O2A O2A O OC -1 2.214 -1.311 -6.371 +HES NB NB N NRD5 -1 0.047 -1.676 3.028 +HES C1B C1B C CR5 0 -0.472 -0.578 2.435 +HES C2B C2B C CR5 0 -1.009 0.265 3.409 +HES C3B C3B C CR5 0 -0.817 -0.364 4.679 +HES C4B C4B C CR5 0 -0.137 -1.551 4.399 +HES CMB CMB C CH3 0 -1.699 1.579 3.163 +HES CAB CAB C C1 0 -1.156 0.061 6.077 +HES CBB CBB C CH3 0 -1.594 1.376 6.652 +HES NC NC N NRD5 -1 1.245 -4.311 3.909 +HES C1C C1C C CR5 0 0.905 -3.823 5.122 +HES C2C C2C C CR5 0 1.223 -4.762 6.105 +HES C3C C3C C CR5 0 1.784 -5.903 5.452 +HES C4C C4C C CR5 0 1.801 -5.572 4.096 +HES CMC CMC C CH3 0 0.982 -4.617 7.584 +HES CAC CAC C C1 0 2.331 -7.199 5.974 +HES CBC CBC C CH3 0 2.703 -7.655 7.355 +HES ND ND N NRD5 -1 1.778 -5.014 1.029 +HES C1D C1D C CR5 0 2.276 -6.138 1.606 +HES C2D C2D C CR5 0 2.748 -6.971 0.616 +HES C3D C3D C CR5 0 2.538 -6.345 -0.583 +HES C4D C4D C CR5 0 1.937 -5.130 -0.312 +HES CMD CMD C CH3 0 3.395 -8.322 0.790 +HES CAD CAD C CH2 0 2.907 -6.872 -1.948 +HES CBD CBD C CH2 0 4.287 -6.439 -2.441 +HES CGD CGD C C 0 5.013 -7.459 -3.314 +HES O1D O1D O O 0 5.659 -8.363 -2.744 +HES O2D O2D O OC -1 4.924 -7.338 -4.554 +HES HHA HHA H H 0 1.732 -4.351 -2.136 +HES HHB HHB H H 0 -0.783 0.469 0.766 +HES HHC HHC H H 0 0.223 -2.306 6.216 +HES HHD HHD H H 0 2.686 -7.163 3.261 +HES HMA1 HMA1 H H 0 -1.192 0.779 -1.453 +HES HMA2 HMA2 H H 0 -1.074 0.067 -2.850 +HES HMA3 HMA3 H H 0 0.145 0.909 -2.290 +HES HAA1 HAA1 H H 0 0.002 -1.672 -3.988 +HES HAA2 HAA2 H H 0 0.611 -3.097 -3.747 +HES HBA1 HBA1 H H 0 2.768 -1.980 -3.408 +HES HBA2 HBA2 H H 0 2.075 -0.676 -3.993 +HES HMB1 HMB1 H H 0 -2.396 1.712 3.825 +HES HMB2 HMB2 H H 0 -2.105 1.585 2.282 +HES HMB3 HMB3 H H 0 -1.055 2.303 3.226 +HES HAB HAB H H 0 -1.124 -0.608 6.740 +HES HBB1 HBB1 H H 0 -1.300 2.096 6.045 +HES HBB2 HBB2 H H 0 -1.163 1.446 7.540 +HES HBB3 HBB3 H H 0 -2.581 1.337 6.726 +HES HMC1 HMC1 H H 0 0.779 -5.484 7.968 +HES HMC2 HMC2 H H 0 0.232 -4.025 7.745 +HES HMC3 HMC3 H H 0 1.776 -4.254 8.009 +HES HAC HAC H H 0 2.449 -7.889 5.345 +HES HBC1 HBC1 H H 0 2.856 -6.860 7.918 +HES HBC2 HBC2 H H 0 3.526 -8.195 7.254 +HES HBC3 HBC3 H H 0 1.945 -8.200 7.685 +HES HMD1 HMD1 H H 0 3.062 -8.938 0.117 +HES HMD2 HMD2 H H 0 3.189 -8.684 1.665 +HES HMD3 HMD3 H H 0 4.357 -8.236 0.697 +HES HAD1 HAD1 H H 0 2.237 -6.574 -2.601 +HES HAD2 HAD2 H H 0 2.863 -7.852 -1.949 +HES HBD1 HBD1 H H 0 4.855 -6.239 -1.661 +HES HBD2 HBD2 H H 0 4.189 -5.604 -2.954 loop_ _chem_comp_tree.comp_id @@ -275,10 +275,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HES ZN NA SING n 1.890 0.04 1.890 0.04 -HES ZN NB SING n 1.890 0.04 1.890 0.04 -HES ZN NC SING n 1.890 0.04 1.890 0.04 -HES ZN ND SING n 1.890 0.04 1.890 0.04 +HES ZN NA SINGLE n 2.17 0.06 2.17 0.06 +HES ZN NB SINGLE n 2.17 0.06 2.17 0.06 +HES ZN NC SINGLE n 2.17 0.06 2.17 0.06 +HES ZN ND SINGLE n 2.17 0.06 2.17 0.06 HES CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HES CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HES CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -509,6 +509,12 @@ HES HBD1 CBD HBD2 107.505 1.50 HES CBD CGD O1D 117.968 3.00 HES CBD CGD O2D 117.968 3.00 HES O1D CGD O2D 124.063 1.82 +HES NA ZN ND 90.0 5.0 +HES NA ZN NB 90.0 5.0 +HES NA ZN NC 180.0 5.0 +HES ND ZN NB 180.0 5.0 +HES ND ZN NC 90.0 5.0 +HES NB ZN NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -568,6 +574,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HES plan-13 ZN 0.060 +HES plan-13 NA 0.060 +HES plan-13 C1A 0.060 +HES plan-13 C4A 0.060 +HES plan-14 ZN 0.060 +HES plan-14 NB 0.060 +HES plan-14 C1B 0.060 +HES plan-14 C4B 0.060 +HES plan-15 ZN 0.060 +HES plan-15 NC 0.060 +HES plan-15 C1C 0.060 +HES plan-15 C4C 0.060 +HES plan-16 ZN 0.060 +HES plan-16 ND 0.060 +HES plan-16 C1D 0.060 +HES plan-16 C4D 0.060 HES plan-1 C1B 0.020 HES plan-1 C2B 0.020 HES plan-1 C3B 0.020 @@ -668,7 +690,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HES acedrg 300 "dictionary generator" -HES acedrg_database 12 "data source" -HES rdkit 2019.09.1 "Chemoinformatics tool" -HES servalcat 0.4.88 'optimization tool' +HES acedrg 311 'dictionary generator' +HES 'acedrg_database' 12 'data source' +HES rdkit 2019.09.1 'Chemoinformatics tool' +HES servalcat 0.4.93 'optimization tool' +HES metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HEV.cif b/h/HEV.cif index a280c2b64e..1daaa847cc 100644 --- a/h/HEV.cif +++ b/h/HEV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HEV HEV "5,8-DIMETHYL-1,2,3,4-TETRAVINYLPORPHINE-6,7-DIPROPIONIC ACID FERROUS COMPLEX" NON-POLYMER 74 44 . data_comp_HEV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HEV FE FE FE FE 2.00 10.804 20.408 36.394 -HEV CHA CHA C C1 0 11.402 23.432 35.113 -HEV CHB CHB C C1 0 7.517 20.701 35.806 -HEV CHC CHC C C1 0 10.300 17.989 38.689 -HEV CHD CHD C C1 0 14.016 19.502 35.972 -HEV NA NA N NRD5 -1 9.627 21.851 35.580 -HEV C1A C1A C CR5 0 10.053 23.053 35.116 -HEV C2A C2A C CR5 0 8.972 23.753 34.617 -HEV C3A C3A C CR5 0 7.866 22.976 34.813 -HEV C4A C4A C CR5 0 8.284 21.799 35.389 -HEV CMA CMA C CH3 0 6.461 23.365 34.434 -HEV CAA CAA C CH2 0 9.006 25.128 34.002 -HEV CBA CBA C CH2 0 8.841 26.270 35.001 -HEV CGA CGA C C 0 8.829 27.662 34.377 -HEV O1A O1A O O 0 9.928 28.202 34.129 -HEV O2A O2A O OC -1 7.722 28.191 34.146 -HEV NB NB N NRD5 0 9.152 19.470 37.143 -HEV C1B C1B C CR5 0 7.835 19.721 36.779 -HEV C2B C2B C CR5 0 6.962 18.932 37.526 -HEV C3B C3B C CR5 0 7.781 18.137 38.399 -HEV C4B C4B C CR5 0 9.102 18.514 38.150 -HEV CMB CMB C C1 0 5.487 19.003 37.414 -HEV CM1 CM1 C C2 0 13.486 15.590 40.237 -HEV CAB CAB C C1 0 7.256 17.160 39.376 -HEV CBB CBB C C2 0 7.699 16.722 40.531 -HEV NC NC N NRD5 -1 11.980 18.971 37.212 -HEV C1C C1C C CR5 0 11.613 18.028 38.162 -HEV C2C C2C C CR5 0 12.662 17.144 38.410 -HEV C3C C3C C CR5 0 13.769 17.602 37.619 -HEV C4C C4C C CR5 0 13.308 18.706 36.904 -HEV CMC CMC C C1 0 12.589 16.055 39.404 -HEV CM2 CM2 C C2 0 4.510 18.750 38.256 -HEV CAC CAC C C1 0 15.146 17.075 37.519 -HEV CBC CBC C C2 0 15.608 15.855 37.621 -HEV ND ND N NRD5 0 12.470 21.328 35.651 -HEV C1D C1D C CR5 0 13.716 20.801 35.535 -HEV C2D C2D C CR5 0 14.559 21.748 35.003 -HEV C3D C3D C CR5 0 13.818 22.872 34.771 -HEV C4D C4D C CR5 0 12.528 22.602 35.186 -HEV CMD CMD C CH3 0 16.033 21.602 34.719 -HEV CAD CAD C CH2 0 14.311 24.165 34.174 -HEV CBD CBD C CH2 0 14.196 24.236 32.654 -HEV CGD CGD C C 0 14.640 25.562 32.045 -HEV O1D O1D O O 0 13.761 26.411 31.785 -HEV O2D O2D O OC -1 15.860 25.732 31.836 -HEV HHA HHA H H 0 11.569 24.343 34.920 -HEV HHB HHB H H 0 6.627 20.680 35.487 -HEV HHC HHC H H 0 10.193 17.436 39.447 -HEV HHD HHD H H 0 14.856 19.159 35.702 -HEV HMA1 HMA1 H H 0 5.859 22.613 34.546 -HEV HMA2 HMA2 H H 0 6.438 23.647 33.505 -HEV HMA3 HMA3 H H 0 6.164 24.098 34.998 -HEV HAA1 HAA1 H H 0 8.304 25.204 33.319 -HEV HAA2 HAA2 H H 0 9.859 25.250 33.529 -HEV HBA1 HBA1 H H 0 9.576 26.226 35.656 -HEV HBA2 HBA2 H H 0 7.998 26.140 35.494 -HEV HMB HMB H H 0 5.161 19.371 36.609 -HEV HM11 HM11 H H 0 13.258 14.895 40.832 -HEV HM12 HM12 H H 0 14.363 15.933 40.227 -HEV HAB HAB H H 0 6.394 16.827 39.182 -HEV HBB1 HBB1 H H 0 7.195 16.089 41.017 -HEV HBB2 HBB2 H H 0 8.521 17.029 40.873 -HEV HMC HMC H H 0 11.729 15.693 39.551 -HEV HM21 HM21 H H 0 3.615 18.875 37.985 -HEV HM22 HM22 H H 0 4.697 18.435 39.123 -HEV HAC HAC H H 0 15.799 17.691 37.227 -HEV HBC1 HBC1 H H 0 16.529 15.689 37.500 -HEV HBC2 HBC2 H H 0 15.027 15.145 37.836 -HEV HMD1 HMD1 H H 0 16.236 21.958 33.839 -HEV HMD2 HMD2 H H 0 16.290 20.667 34.743 -HEV HMD3 HMD3 H H 0 16.541 22.090 35.387 -HEV HAD1 HAD1 H H 0 15.249 24.311 34.426 -HEV HAD2 HAD2 H H 0 13.807 24.914 34.560 -HEV HBD1 HBD1 H H 0 13.258 24.073 32.400 -HEV HBD2 HBD2 H H 0 14.738 23.513 32.262 +HEV FE FE FE FE 2.00 10.870 20.387 36.478 +HEV CHA CHA C C1 0 11.428 23.282 34.786 +HEV CHB CHB C C1 0 7.538 21.067 36.524 +HEV CHC CHC C C1 0 10.293 17.343 37.907 +HEV CHD CHD C C1 0 14.236 19.852 36.650 +HEV NA NA N NRD5 -1 9.678 21.920 35.776 +HEV C1A C1A C CR5 0 10.090 23.018 35.082 +HEV C2A C2A C CR5 0 8.996 23.790 34.740 +HEV C3A C3A C CR5 0 7.894 23.161 35.238 +HEV C4A C4A C CR5 0 8.323 22.023 35.880 +HEV CMA CMA C CH3 0 6.477 23.659 35.100 +HEV CAA CAA C CH2 0 9.014 25.091 33.975 +HEV CBA CBA C CH2 0 9.195 26.327 34.852 +HEV CGA CGA C C 0 8.911 27.651 34.149 +HEV O1A O1A O O 0 9.882 28.297 33.702 +HEV O2A O2A O OC -1 7.722 28.021 34.056 +HEV NB NB N NRD5 1 9.193 19.367 37.113 +HEV C1B C1B C CR5 0 7.874 19.807 37.060 +HEV C2B C2B C CR5 0 6.995 18.867 37.597 +HEV C3B C3B C CR5 0 7.812 17.774 38.034 +HEV C4B C4B C CR5 0 9.126 18.105 37.694 +HEV CMB CMB C C1 0 5.522 19.046 37.674 +HEV CM1 CM1 C C2 0 13.408 14.849 39.532 +HEV CAB CAB C C1 0 7.278 16.527 38.623 +HEV CBB CBB C C2 0 7.795 15.620 39.419 +HEV NC NC N NRD5 -1 12.065 18.854 37.162 +HEV C1C C1C C CR5 0 11.660 17.647 37.719 +HEV C2C C2C C CR5 0 12.751 16.872 38.114 +HEV C3C C3C C CR5 0 13.922 17.626 37.768 +HEV C4C C4C C CR5 0 13.455 18.802 37.180 +HEV CMC CMC C C1 0 12.622 15.539 38.744 +HEV CM2 CM2 C C2 0 4.547 18.439 38.316 +HEV CAC CAC C C1 0 15.360 17.286 37.861 +HEV CBC CBC C C2 0 16.010 16.149 37.867 +HEV ND ND N NRD5 1 12.549 21.398 35.834 +HEV C1D C1D C CR5 0 13.849 21.019 35.985 +HEV C2D C2D C CR5 0 14.674 21.926 35.363 +HEV C3D C3D C CR5 0 13.881 22.904 34.839 +HEV C4D C4D C CR5 0 12.574 22.565 35.131 +HEV CMD CMD C CH3 0 16.179 21.875 35.284 +HEV CAD CAD C CH2 0 14.340 24.120 34.073 +HEV CBD CBD C CH2 0 14.345 23.948 32.557 +HEV CGD CGD C C 0 14.497 25.249 31.774 +HEV O1D O1D O O 0 13.460 25.812 31.365 +HEV O2D O2D O OC -1 15.652 25.686 31.583 +HEV HHA HHA H H 0 11.580 24.060 34.271 +HEV HHB HHB H H 0 6.642 21.330 36.673 +HEV HHC HHC H H 0 10.123 16.455 38.176 +HEV HHD HHD H H 0 15.167 19.768 36.793 +HEV HMA1 HMA1 H H 0 5.848 22.956 35.320 +HEV HMA2 HMA2 H H 0 6.314 23.941 34.185 +HEV HMA3 HMA3 H H 0 6.337 24.412 35.697 +HEV HAA1 HAA1 H H 0 8.184 25.189 33.461 +HEV HAA2 HAA2 H H 0 9.739 25.069 33.313 +HEV HBA1 HBA1 H H 0 10.121 26.343 35.189 +HEV HBA2 HBA2 H H 0 8.598 26.252 35.632 +HEV HMB HMB H H 0 5.173 19.725 37.120 +HEV HM11 HM11 H H 0 13.164 13.975 39.789 +HEV HM12 HM12 H H 0 14.195 15.238 39.874 +HEV HAB HAB H H 0 6.410 16.292 38.337 +HEV HBB1 HBB1 H H 0 7.292 14.856 39.648 +HEV HBB2 HBB2 H H 0 8.650 15.750 39.793 +HEV HMC HMC H H 0 11.845 15.056 38.513 +HEV HM21 HM21 H H 0 3.655 18.707 38.171 +HEV HM22 HM22 H H 0 4.737 17.763 38.944 +HEV HAC HAC H H 0 15.939 18.021 37.988 +HEV HBC1 HBC1 H H 0 16.946 16.144 37.990 +HEV HBC2 HBC2 H H 0 15.553 15.341 37.708 +HEV HMD1 HMD1 H H 0 16.486 22.297 34.466 +HEV HMD2 HMD2 H H 0 16.482 20.953 35.286 +HEV HMD3 HMD3 H H 0 16.561 22.339 36.047 +HEV HAD1 HAD1 H H 0 15.244 24.372 34.362 +HEV HAD2 HAD2 H H 0 13.763 24.882 34.298 +HEV HBD1 HBD1 H H 0 13.503 23.515 32.284 +HEV HBD2 HBD2 H H 0 15.083 23.344 32.308 loop_ _chem_comp_tree.comp_id @@ -276,10 +275,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HEV FE NA SING n 1.97 0.05 1.97 0.05 -HEV FE NB SING n 1.97 0.05 1.97 0.05 -HEV FE NC SING n 1.97 0.05 1.97 0.05 -HEV FE ND SING n 1.97 0.05 1.97 0.05 +HEV FE NA SINGLE n 1.97 0.04 1.97 0.04 +HEV FE NB SINGLE n 1.97 0.04 1.97 0.04 +HEV FE NC SINGLE n 1.97 0.04 1.97 0.04 +HEV FE ND SINGLE n 1.97 0.04 1.97 0.04 HEV CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HEV CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HEV CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -366,142 +365,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HEV C1A CHA C4D 124.237 3.00 -HEV C1A CHA HHA 117.882 3.00 -HEV C4D CHA HHA 117.882 3.00 -HEV C4A CHB C1B 124.237 3.00 -HEV C4A CHB HHB 117.882 3.00 -HEV C1B CHB HHB 117.882 3.00 -HEV C4B CHC C1C 124.237 3.00 -HEV C4B CHC HHC 117.882 3.00 -HEV C1C CHC HHC 117.882 3.00 -HEV C4C CHD C1D 124.237 3.00 -HEV C4C CHD HHD 117.882 3.00 -HEV C1D CHD HHD 117.882 3.00 -HEV C1A NA C4A 105.249 3.00 -HEV CHA C1A NA 122.751 3.00 -HEV CHA C1A C2A 128.506 3.00 -HEV NA C1A C2A 108.743 1.50 -HEV C1A C2A C3A 108.632 3.00 -HEV C1A C2A CAA 125.377 3.00 -HEV C3A C2A CAA 125.990 1.50 -HEV C2A C3A C4A 108.632 3.00 -HEV C2A C3A CMA 124.744 3.00 -HEV C4A C3A CMA 126.624 1.50 -HEV CHB C4A NA 122.751 3.00 -HEV CHB C4A C3A 128.506 3.00 -HEV NA C4A C3A 108.743 1.50 -HEV C3A CMA HMA1 109.572 1.50 -HEV C3A CMA HMA2 109.572 1.50 -HEV C3A CMA HMA3 109.572 1.50 -HEV HMA1 CMA HMA2 109.322 1.87 -HEV HMA1 CMA HMA3 109.322 1.87 -HEV HMA2 CMA HMA3 109.322 1.87 -HEV C2A CAA CBA 113.932 3.00 -HEV C2A CAA HAA1 109.001 1.50 -HEV C2A CAA HAA2 109.001 1.50 -HEV CBA CAA HAA1 108.631 1.50 -HEV CBA CAA HAA2 108.631 1.50 -HEV HAA1 CAA HAA2 107.419 2.31 -HEV CAA CBA CGA 114.716 3.00 -HEV CAA CBA HBA1 108.790 1.50 -HEV CAA CBA HBA2 108.790 1.50 -HEV CGA CBA HBA1 108.586 1.50 -HEV CGA CBA HBA2 108.586 1.50 -HEV HBA1 CBA HBA2 107.505 1.50 -HEV CBA CGA O1A 117.968 3.00 -HEV CBA CGA O2A 117.968 3.00 -HEV O1A CGA O2A 124.063 1.82 -HEV C1B NB C4B 106.071 3.00 -HEV CHB C1B NB 121.619 3.00 -HEV CHB C1B C2B 128.811 3.00 -HEV NB C1B C2B 109.569 2.29 -HEV C1B C2B C3B 107.395 3.00 -HEV C1B C2B CMB 126.847 3.00 -HEV C3B C2B CMB 125.758 3.00 -HEV C2B C3B C4B 107.395 3.00 -HEV C2B C3B CAB 125.758 3.00 -HEV C4B C3B CAB 126.847 3.00 -HEV CHC C4B NB 121.619 3.00 -HEV CHC C4B C3B 128.811 3.00 -HEV NB C4B C3B 109.569 2.29 -HEV C2B CMB CM2 127.109 3.00 -HEV C2B CMB HMB 116.019 1.61 -HEV CM2 CMB HMB 116.872 2.59 -HEV CMC CM1 HM11 119.970 1.50 -HEV CMC CM1 HM12 119.970 1.50 -HEV HM11 CM1 HM12 120.061 1.50 -HEV C3B CAB CBB 127.109 3.00 -HEV C3B CAB HAB 116.019 1.61 -HEV CBB CAB HAB 116.872 2.59 -HEV CAB CBB HBB1 119.970 1.50 -HEV CAB CBB HBB2 119.970 1.50 -HEV HBB1 CBB HBB2 120.061 1.50 -HEV C1C NC C4C 106.071 3.00 -HEV CHC C1C NC 121.619 3.00 -HEV CHC C1C C2C 128.811 3.00 -HEV NC C1C C2C 109.569 2.29 -HEV C1C C2C C3C 107.395 3.00 -HEV C1C C2C CMC 126.847 3.00 -HEV C3C C2C CMC 125.758 3.00 -HEV C2C C3C C4C 107.395 3.00 -HEV C2C C3C CAC 125.758 3.00 -HEV C4C C3C CAC 126.847 3.00 -HEV CHD C4C NC 121.619 3.00 -HEV CHD C4C C3C 128.811 3.00 -HEV NC C4C C3C 109.569 2.29 -HEV C2C CMC CM1 127.109 3.00 -HEV C2C CMC HMC 116.019 1.61 -HEV CM1 CMC HMC 116.872 2.59 -HEV CMB CM2 HM21 119.970 1.50 -HEV CMB CM2 HM22 119.970 1.50 -HEV HM21 CM2 HM22 120.061 1.50 -HEV C3C CAC CBC 127.109 3.00 -HEV C3C CAC HAC 116.019 1.61 -HEV CBC CAC HAC 116.872 2.59 -HEV CAC CBC HBC1 119.970 1.50 -HEV CAC CBC HBC2 119.970 1.50 -HEV HBC1 CBC HBC2 120.061 1.50 -HEV C1D ND C4D 105.249 3.00 -HEV CHD C1D ND 122.751 3.00 -HEV CHD C1D C2D 128.506 3.00 -HEV ND C1D C2D 108.743 1.50 -HEV C1D C2D C3D 108.632 3.00 -HEV C1D C2D CMD 126.624 1.50 -HEV C3D C2D CMD 124.744 3.00 -HEV C2D C3D C4D 108.632 3.00 -HEV C2D C3D CAD 125.990 1.50 -HEV C4D C3D CAD 125.377 3.00 -HEV CHA C4D ND 122.751 3.00 -HEV CHA C4D C3D 128.506 3.00 -HEV ND C4D C3D 108.743 1.50 -HEV C2D CMD HMD1 109.572 1.50 -HEV C2D CMD HMD2 109.572 1.50 -HEV C2D CMD HMD3 109.572 1.50 -HEV HMD1 CMD HMD2 109.322 1.87 -HEV HMD1 CMD HMD3 109.322 1.87 -HEV HMD2 CMD HMD3 109.322 1.87 -HEV C3D CAD CBD 113.932 3.00 -HEV C3D CAD HAD1 109.001 1.50 -HEV C3D CAD HAD2 109.001 1.50 -HEV CBD CAD HAD1 108.631 1.50 -HEV CBD CAD HAD2 108.631 1.50 -HEV HAD1 CAD HAD2 107.419 2.31 -HEV CAD CBD CGD 114.716 3.00 -HEV CAD CBD HBD1 108.790 1.50 -HEV CAD CBD HBD2 108.790 1.50 -HEV CGD CBD HBD1 108.586 1.50 -HEV CGD CBD HBD2 108.586 1.50 -HEV HBD1 CBD HBD2 107.505 1.50 -HEV CBD CGD O1D 117.968 3.00 -HEV CBD CGD O2D 117.968 3.00 -HEV O1D CGD O2D 124.063 1.82 -HEV ND FE NA 90.108 6.044 -HEV ND FE NB 180.0 9.356 -HEV ND FE NC 90.108 6.044 -HEV NA FE NB 90.108 6.044 -HEV NA FE NC 180.0 9.356 -HEV NB FE NC 90.108 6.044 +HEV FE NA C1A 127.3755 5.0 +HEV FE NA C4A 127.3755 5.0 +HEV FE NB C1B 126.9645 5.0 +HEV FE NB C4B 126.9645 5.0 +HEV FE NC C1C 126.9645 5.0 +HEV FE NC C4C 126.9645 5.0 +HEV FE ND C1D 127.3755 5.0 +HEV FE ND C4D 127.3755 5.0 +HEV C1A CHA C4D 124.237 3.00 +HEV C1A CHA HHA 117.882 3.00 +HEV C4D CHA HHA 117.882 3.00 +HEV C4A CHB C1B 124.237 3.00 +HEV C4A CHB HHB 117.882 3.00 +HEV C1B CHB HHB 117.882 3.00 +HEV C4B CHC C1C 124.237 3.00 +HEV C4B CHC HHC 117.882 3.00 +HEV C1C CHC HHC 117.882 3.00 +HEV C4C CHD C1D 124.237 3.00 +HEV C4C CHD HHD 117.882 3.00 +HEV C1D CHD HHD 117.882 3.00 +HEV C1A NA C4A 105.249 3.00 +HEV CHA C1A NA 122.751 3.00 +HEV CHA C1A C2A 128.506 3.00 +HEV NA C1A C2A 108.743 1.50 +HEV C1A C2A C3A 108.632 3.00 +HEV C1A C2A CAA 125.377 3.00 +HEV C3A C2A CAA 125.990 1.50 +HEV C2A C3A C4A 108.632 3.00 +HEV C2A C3A CMA 124.744 3.00 +HEV C4A C3A CMA 126.624 1.50 +HEV CHB C4A NA 122.751 3.00 +HEV CHB C4A C3A 128.506 3.00 +HEV NA C4A C3A 108.743 1.50 +HEV C3A CMA HMA1 109.572 1.50 +HEV C3A CMA HMA2 109.572 1.50 +HEV C3A CMA HMA3 109.572 1.50 +HEV HMA1 CMA HMA2 109.322 1.87 +HEV HMA1 CMA HMA3 109.322 1.87 +HEV HMA2 CMA HMA3 109.322 1.87 +HEV C2A CAA CBA 113.932 3.00 +HEV C2A CAA HAA1 109.001 1.50 +HEV C2A CAA HAA2 109.001 1.50 +HEV CBA CAA HAA1 108.631 1.50 +HEV CBA CAA HAA2 108.631 1.50 +HEV HAA1 CAA HAA2 107.419 2.31 +HEV CAA CBA CGA 114.716 3.00 +HEV CAA CBA HBA1 108.790 1.50 +HEV CAA CBA HBA2 108.790 1.50 +HEV CGA CBA HBA1 108.586 1.50 +HEV CGA CBA HBA2 108.586 1.50 +HEV HBA1 CBA HBA2 107.505 1.50 +HEV CBA CGA O1A 117.968 3.00 +HEV CBA CGA O2A 117.968 3.00 +HEV O1A CGA O2A 124.063 1.82 +HEV C1B NB C4B 106.071 3.00 +HEV CHB C1B NB 121.619 3.00 +HEV CHB C1B C2B 128.811 3.00 +HEV NB C1B C2B 109.569 2.29 +HEV C1B C2B C3B 107.395 3.00 +HEV C1B C2B CMB 126.847 3.00 +HEV C3B C2B CMB 125.758 3.00 +HEV C2B C3B C4B 107.395 3.00 +HEV C2B C3B CAB 125.758 3.00 +HEV C4B C3B CAB 126.847 3.00 +HEV CHC C4B NB 121.619 3.00 +HEV CHC C4B C3B 128.811 3.00 +HEV NB C4B C3B 109.569 2.29 +HEV C2B CMB CM2 127.109 3.00 +HEV C2B CMB HMB 116.019 1.61 +HEV CM2 CMB HMB 116.872 2.59 +HEV CMC CM1 HM11 119.970 1.50 +HEV CMC CM1 HM12 119.970 1.50 +HEV HM11 CM1 HM12 120.061 1.50 +HEV C3B CAB CBB 127.109 3.00 +HEV C3B CAB HAB 116.019 1.61 +HEV CBB CAB HAB 116.872 2.59 +HEV CAB CBB HBB1 119.970 1.50 +HEV CAB CBB HBB2 119.970 1.50 +HEV HBB1 CBB HBB2 120.061 1.50 +HEV C1C NC C4C 106.071 3.00 +HEV CHC C1C NC 121.619 3.00 +HEV CHC C1C C2C 128.811 3.00 +HEV NC C1C C2C 109.569 2.29 +HEV C1C C2C C3C 107.395 3.00 +HEV C1C C2C CMC 126.847 3.00 +HEV C3C C2C CMC 125.758 3.00 +HEV C2C C3C C4C 107.395 3.00 +HEV C2C C3C CAC 125.758 3.00 +HEV C4C C3C CAC 126.847 3.00 +HEV CHD C4C NC 121.619 3.00 +HEV CHD C4C C3C 128.811 3.00 +HEV NC C4C C3C 109.569 2.29 +HEV C2C CMC CM1 127.109 3.00 +HEV C2C CMC HMC 116.019 1.61 +HEV CM1 CMC HMC 116.872 2.59 +HEV CMB CM2 HM21 119.970 1.50 +HEV CMB CM2 HM22 119.970 1.50 +HEV HM21 CM2 HM22 120.061 1.50 +HEV C3C CAC CBC 127.109 3.00 +HEV C3C CAC HAC 116.019 1.61 +HEV CBC CAC HAC 116.872 2.59 +HEV CAC CBC HBC1 119.970 1.50 +HEV CAC CBC HBC2 119.970 1.50 +HEV HBC1 CBC HBC2 120.061 1.50 +HEV C1D ND C4D 105.249 3.00 +HEV CHD C1D ND 122.751 3.00 +HEV CHD C1D C2D 128.506 3.00 +HEV ND C1D C2D 108.743 1.50 +HEV C1D C2D C3D 108.632 3.00 +HEV C1D C2D CMD 126.624 1.50 +HEV C3D C2D CMD 124.744 3.00 +HEV C2D C3D C4D 108.632 3.00 +HEV C2D C3D CAD 125.990 1.50 +HEV C4D C3D CAD 125.377 3.00 +HEV CHA C4D ND 122.751 3.00 +HEV CHA C4D C3D 128.506 3.00 +HEV ND C4D C3D 108.743 1.50 +HEV C2D CMD HMD1 109.572 1.50 +HEV C2D CMD HMD2 109.572 1.50 +HEV C2D CMD HMD3 109.572 1.50 +HEV HMD1 CMD HMD2 109.322 1.87 +HEV HMD1 CMD HMD3 109.322 1.87 +HEV HMD2 CMD HMD3 109.322 1.87 +HEV C3D CAD CBD 113.932 3.00 +HEV C3D CAD HAD1 109.001 1.50 +HEV C3D CAD HAD2 109.001 1.50 +HEV CBD CAD HAD1 108.631 1.50 +HEV CBD CAD HAD2 108.631 1.50 +HEV HAD1 CAD HAD2 107.419 2.31 +HEV CAD CBD CGD 114.716 3.00 +HEV CAD CBD HBD1 108.790 1.50 +HEV CAD CBD HBD2 108.790 1.50 +HEV CGD CBD HBD1 108.586 1.50 +HEV CGD CBD HBD2 108.586 1.50 +HEV HBD1 CBD HBD2 107.505 1.50 +HEV CBD CGD O1D 117.968 3.00 +HEV CBD CGD O2D 117.968 3.00 +HEV O1D CGD O2D 124.063 1.82 +HEV ND FE NA 90.11 6.07 +HEV ND FE NB 180.0 9.39 +HEV ND FE NC 90.11 6.07 +HEV NA FE NB 90.11 6.07 +HEV NA FE NC 180.0 9.39 +HEV NB FE NC 90.11 6.07 loop_ _chem_comp_tor.comp_id @@ -513,84 +520,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HEV sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HEV sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HEV sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HEV sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HEV sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HEV sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HEV const_15 C2B C1B NB C4B 0.000 0.0 1 -HEV const_91 C3B C4B NB C1B 0.000 0.0 1 -HEV const_17 NB C1B C2B C3B 0.000 0.0 1 -HEV const_20 CHB C1B C2B CMB 0.000 0.0 1 -HEV const_21 C1B C2B C3B C4B 0.000 0.0 1 -HEV const_24 CMB C2B C3B CAB 0.000 0.0 1 -HEV sp2_sp2_93 C1B C2B CMB CM2 180.000 5.0 2 -HEV sp2_sp2_96 C3B C2B CMB HMB 180.000 5.0 2 -HEV const_25 C2B C3B C4B NB 0.000 0.0 1 -HEV const_28 CAB C3B C4B CHC 0.000 0.0 1 -HEV sp2_sp2_97 C2B C3B CAB CBB 180.000 5.0 2 -HEV sp2_sp2_100 C4B C3B CAB HAB 180.000 5.0 2 -HEV sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HEV sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HEV sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HEV sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HEV sp2_sp2_101 HM21 CM2 CMB C2B 180.000 5.0 2 -HEV sp2_sp2_104 HM22 CM2 CMB HMB 180.000 5.0 2 -HEV sp2_sp2_119 HM11 CM1 CMC C2C 180.000 5.0 2 -HEV sp2_sp2_122 HM12 CM1 CMC HMC 180.000 5.0 2 -HEV sp2_sp2_105 C3B CAB CBB HBB1 180.000 5.0 2 -HEV sp2_sp2_108 HAB CAB CBB HBB2 180.000 5.0 2 -HEV const_29 C2C C1C NC C4C 0.000 0.0 1 -HEV const_109 C3C C4C NC C1C 0.000 0.0 1 -HEV const_31 NC C1C C2C C3C 0.000 0.0 1 -HEV const_34 CHC C1C C2C CMC 0.000 0.0 1 -HEV const_35 C1C C2C C3C C4C 0.000 0.0 1 -HEV const_38 CMC C2C C3C CAC 0.000 0.0 1 -HEV sp2_sp2_111 C1C C2C CMC CM1 180.000 5.0 2 -HEV sp2_sp2_114 C3C C2C CMC HMC 180.000 5.0 2 -HEV const_39 C2C C3C C4C NC 0.000 0.0 1 -HEV const_42 CAC C3C C4C CHD 0.000 0.0 1 -HEV sp2_sp2_115 C2C C3C CAC CBC 180.000 5.0 2 -HEV sp2_sp2_118 C4C C3C CAC HAC 180.000 5.0 2 -HEV sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HEV sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HEV sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HEV sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HEV sp2_sp2_123 C3C CAC CBC HBC1 180.000 5.0 2 -HEV sp2_sp2_126 HAC CAC CBC HBC2 180.000 5.0 2 -HEV const_43 C2D C1D ND C4D 0.000 0.0 1 -HEV const_127 C3D C4D ND C1D 0.000 0.0 1 -HEV const_45 ND C1D C2D C3D 0.000 0.0 1 -HEV const_48 CHD C1D C2D CMD 0.000 0.0 1 -HEV const_49 C1D C2D C3D C4D 0.000 0.0 1 -HEV const_52 CMD C2D C3D CAD 0.000 0.0 1 -HEV sp2_sp3_19 C1D C2D CMD HMD1 150.000 20.0 6 -HEV const_53 C2D C3D C4D ND 0.000 0.0 1 -HEV const_56 CAD C3D C4D CHA 0.000 0.0 1 -HEV sp2_sp3_26 C2D C3D CAD CBD -90.000 20.0 6 -HEV sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HEV sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HEV sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HEV sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HEV sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HEV sp2_sp3_32 O1D CGD CBD CAD 120.000 20.0 6 -HEV const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HEV const_89 C3A C4A NA C1A 0.000 0.0 1 -HEV const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HEV const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HEV sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HEV const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HEV const_10 CAA C2A C3A CMA 0.000 0.0 1 -HEV const_11 C2A C3A C4A NA 0.000 0.0 1 -HEV const_14 CMA C3A C4A CHB 0.000 0.0 1 -HEV sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +HEV sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HEV sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HEV sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HEV sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HEV const_0 CHB C1B NB C4B 180.000 0.0 1 +HEV const_1 CHC C4B NB C1B 180.000 0.0 1 +HEV const_2 CHB C1B C2B CMB 0.000 0.0 1 +HEV const_3 CMB C2B C3B CAB 0.000 0.0 1 +HEV sp2_sp2_3 C1B C2B CMB CM2 180.000 5.0 2 +HEV const_4 CAB C3B C4B CHC 0.000 0.0 1 +HEV sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +HEV sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +HEV sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +HEV sp2_sp2_7 HM21 CM2 CMB C2B 180.000 5.0 2 +HEV sp2_sp2_8 HM11 CM1 CMC C2C 180.000 5.0 2 +HEV sp2_sp2_9 C3B CAB CBB HBB1 180.000 5.0 2 +HEV const_5 CHC C1C NC C4C 180.000 0.0 1 +HEV const_6 CHD C4C NC C1C 180.000 0.0 1 +HEV const_7 CHC C1C C2C CMC 0.000 0.0 1 +HEV const_8 CMC C2C C3C CAC 0.000 0.0 1 +HEV sp2_sp2_10 C1C C2C CMC CM1 180.000 5.0 2 +HEV const_9 CAC C3C C4C CHD 0.000 0.0 1 +HEV sp2_sp2_11 C2C C3C CAC CBC 180.000 5.0 2 +HEV sp2_sp2_12 NB C4B CHC C1C 0.000 5.0 2 +HEV sp2_sp2_13 NC C1C CHC C4B 0.000 5.0 2 +HEV sp2_sp2_14 C3C CAC CBC HBC1 180.000 5.0 2 +HEV const_10 CHD C1D ND C4D 180.000 0.0 1 +HEV const_11 CHA C4D ND C1D 180.000 0.0 1 +HEV const_12 CHD C1D C2D CMD 0.000 0.0 1 +HEV const_13 CMD C2D C3D CAD 0.000 0.0 1 +HEV sp2_sp3_2 C1D C2D CMD HMD1 150.000 20.0 6 +HEV const_14 CAD C3D C4D CHA 0.000 0.0 1 +HEV sp2_sp3_3 C2D C3D CAD CBD -90.000 20.0 6 +HEV sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HEV sp2_sp2_15 NC C4C CHD C1D 0.000 5.0 2 +HEV sp2_sp2_16 ND C1D CHD C4C 0.000 5.0 2 +HEV sp2_sp3_4 O1D CGD CBD CAD 120.000 20.0 6 +HEV const_15 CHA C1A NA C4A 180.000 0.0 1 +HEV const_16 CHB C4A NA C1A 180.000 0.0 1 +HEV const_17 CHA C1A C2A CAA 0.000 0.0 1 +HEV sp2_sp3_5 C1A C2A CAA CBA -90.000 20.0 6 +HEV const_18 CAA C2A C3A CMA 0.000 0.0 1 +HEV const_19 CMA C3A C4A CHB 0.000 0.0 1 +HEV sp2_sp3_6 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HEV plan-19 FE 0.060 +HEV plan-19 NA 0.060 +HEV plan-19 C1A 0.060 +HEV plan-19 C4A 0.060 +HEV plan-20 FE 0.060 +HEV plan-20 NB 0.060 +HEV plan-20 C1B 0.060 +HEV plan-20 C4B 0.060 +HEV plan-21 FE 0.060 +HEV plan-21 NC 0.060 +HEV plan-21 C1C 0.060 +HEV plan-21 C4C 0.060 +HEV plan-22 FE 0.060 +HEV plan-22 ND 0.060 +HEV plan-22 C1D 0.060 +HEV plan-22 C4D 0.060 HEV plan-1 C1B 0.020 HEV plan-1 C2B 0.020 HEV plan-1 C3B 0.020 @@ -715,14 +710,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HEV acedrg 289 "dictionary generator" -HEV acedrg_database 12 "data source" -HEV rdkit 2019.09.1 "Chemoinformatics tool" -HEV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HEV servalcat 0.4.62 'optimization tool' +HEV acedrg 311 'dictionary generator' +HEV 'acedrg_database' 12 'data source' +HEV rdkit 2019.09.1 'Chemoinformatics tool' +HEV servalcat 0.4.93 'optimization tool' +HEV metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HF3.cif b/h/HF3.cif index e84fcd8c50..259747e19f 100644 --- a/h/HF3.cif +++ b/h/HF3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HF3 HF3 "SMALLEST HF-OXO-PHOSPHATE CLUSTER HF3" NON-POLYMER 23 16 . data_comp_HF3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,32 +20,32 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HF3 HFA HFA HF HF 9.00 48.417 -12.305 13.892 -HF3 HFB HFB HF HF 10.00 47.507 -10.563 17.007 -HF3 HFC HFC HF HF 9.00 50.080 -9.147 14.784 -HF3 OB3 OB3 O O -1 47.475 -9.457 19.282 -HF3 OB1 OB1 O O -1 45.418 -9.283 16.374 -HF3 OB2 OB2 O O -1 46.130 -12.010 18.561 -HF3 O00 O00 O O -2 48.229 -10.353 14.918 -HF3 OAB OAB O O -2 46.693 -12.548 15.706 -HF3 OAC OAC O O -2 50.033 -10.710 12.819 -HF3 OA2 OA2 O O -1 49.576 -13.517 11.997 -HF3 OA1 OA1 O O -1 47.501 -14.662 13.794 -HF3 OBC OBC O O -2 48.852 -8.450 16.864 -HF3 OC1 OC1 O O -1 51.388 -7.280 15.879 -HF3 OC2 OC2 O O -1 52.121 -8.683 13.362 -HF3 P P P P 0 50.795 -12.208 16.700 -HF3 O1 O1 O OP -1 50.289 -13.101 15.545 -HF3 O2 O2 O OP -1 49.663 -11.895 17.704 -HF3 O3 O3 O OP -1 51.442 -10.912 16.164 -HF3 O4 O4 O O 0 51.881 -12.993 17.454 -HF3 HB31 HB31 H H 0 46.655 -9.338 19.534 -HF3 HB11 HB11 H H 0 44.719 -9.743 16.599 -HF3 HB21 HB21 H H 0 45.288 -11.872 18.413 -HF3 HA21 HA21 H H 0 48.982 -13.859 11.468 -HF3 HA11 HA11 H H 0 46.637 -14.637 13.843 -HF3 HC11 HC11 H H 0 50.838 -6.704 16.219 -HF3 HC21 HC21 H H 0 51.871 -8.427 12.574 +HF3 HFB HFB HF HF 10.00 47.965 -10.917 16.899 +HF3 HFA HFA HF HF 9.00 49.943 -12.483 13.350 +HF3 HFC HFC HF HF 9.00 50.292 -9.228 14.870 +HF3 OB3 OB3 O O -1 47.427 -9.905 19.155 +HF3 OB1 OB1 O O -1 45.774 -10.020 16.007 +HF3 OB2 OB2 O O -1 46.720 -12.651 18.255 +HF3 O00 O00 O O -2 48.898 -10.423 14.567 +HF3 OAB OAB O O -2 47.884 -12.950 15.427 +HF3 OAC OAC O O -2 51.092 -9.960 13.103 +HF3 OA2 OA2 O O -1 50.714 -14.372 11.854 +HF3 OA1 OA1 O O -1 48.083 -14.146 12.941 +HF3 OBC OBC O O -2 49.119 -8.712 16.919 +HF3 OC1 OC1 O O -1 52.218 -7.651 15.324 +HF3 OC2 OC2 O O -1 51.702 -8.371 13.086 +HF3 P P P P 0 50.852 -12.399 16.690 +HF3 O1 O1 O OP -1 49.868 -13.126 15.753 +HF3 O2 O2 O OP -1 50.048 -11.721 17.808 +HF3 O3 O3 O OP -1 51.680 -11.335 15.943 +HF3 O4 O4 O O 0 51.807 -13.432 17.313 +HF3 HB31 HB31 H H 0 46.587 -10.023 19.331 +HF3 HB11 HB11 H H 0 45.119 -10.348 16.468 +HF3 HB21 HB21 H H 0 45.872 -12.589 18.094 +HF3 HA21 HA21 H H 0 50.026 -14.816 11.572 +HF3 HA11 HA11 H H 0 47.342 -13.721 12.795 +HF3 HC11 HC11 H H 0 51.911 -6.901 15.630 +HF3 HC21 HC21 H H 0 51.525 -7.533 12.956 loop_ _chem_comp_tree.comp_id @@ -124,25 +123,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HF3 OB3 HFB SING n 2.53 0.2 2.53 0.2 -HF3 OB1 HFB SING n 2.53 0.2 2.53 0.2 -HF3 OB2 HFB SING n 2.53 0.2 2.53 0.2 -HF3 HFA O00 SING n 2.53 0.2 2.53 0.2 -HF3 HFA OAB SING n 2.53 0.2 2.53 0.2 -HF3 HFA OAC SING n 2.53 0.2 2.53 0.2 -HF3 HFA OA2 SING n 2.53 0.2 2.53 0.2 -HF3 HFA OA1 SING n 2.53 0.2 2.53 0.2 -HF3 HFA O1 SING n 2.53 0.2 2.53 0.2 -HF3 O00 HFB SING n 2.53 0.2 2.53 0.2 -HF3 O00 HFC SING n 2.53 0.2 2.53 0.2 -HF3 OAB HFB SING n 2.53 0.2 2.53 0.2 -HF3 OAC HFC SING n 2.53 0.2 2.53 0.2 -HF3 HFB OBC SING n 2.53 0.2 2.53 0.2 -HF3 HFB O2 SING n 2.53 0.2 2.53 0.2 -HF3 OBC HFC SING n 2.53 0.2 2.53 0.2 -HF3 HFC OC1 SING n 2.53 0.2 2.53 0.2 -HF3 HFC OC2 SING n 2.53 0.2 2.53 0.2 -HF3 HFC O3 SING n 2.53 0.2 2.53 0.2 +HF3 OB3 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 OB1 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 OB2 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA O00 SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA OAB SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA OAC SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA OA2 SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA OA1 SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFA O1 SINGLE n 2.53 0.2 2.53 0.2 +HF3 O00 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 O00 HFC SINGLE n 2.53 0.2 2.53 0.2 +HF3 OAB HFB SINGLE n 2.53 0.2 2.53 0.2 +HF3 OAC HFC SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFB OBC SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFB O2 SINGLE n 2.53 0.2 2.53 0.2 +HF3 OBC HFC SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFC OC1 SINGLE n 2.53 0.2 2.53 0.2 +HF3 HFC OC2 SINGLE n 2.430 0.04 2.430 0.04 +HF3 HFC O3 SINGLE n 2.53 0.2 2.53 0.2 HF3 P O1 SINGLE n 1.538 0.0200 1.538 0.0200 HF3 P O2 SINGLE n 1.538 0.0200 1.538 0.0200 HF3 P O3 SINGLE n 1.538 0.0200 1.538 0.0200 @@ -165,7 +164,13 @@ _chem_comp_angle.value_angle_esd HF3 HFB OB3 HB31 109.47 5.0 HF3 HFB OB1 HB11 109.47 5.0 HF3 HFB OB2 HB21 109.47 5.0 +HF3 HFB O00 HFA 109.47 5.0 +HF3 HFB O00 HFC 109.47 5.0 +HF3 HFB OAB HFA 109.47 5.0 +HF3 HFB OBC HFC 109.47 5.0 HF3 HFB O2 P 109.47 5.0 +HF3 HFA O00 HFC 109.47 5.0 +HF3 HFA OAC HFC 109.47 5.0 HF3 HFA OA2 HA21 109.47 5.0 HF3 HFA OA1 HA11 109.47 5.0 HF3 HFA O1 P 109.47 5.0 @@ -178,57 +183,37 @@ HF3 O1 P O4 109.433 3.00 HF3 O2 P O3 109.433 3.00 HF3 O2 P O4 109.433 3.00 HF3 O3 P O4 109.433 3.00 -HF3 OA1 HFA OAC 144.003 5.0 -HF3 OA1 HFA OA2 72.002 5.0 -HF3 OA1 HFA OAB 71.997 5.0 -HF3 OA1 HFA O00 144.0 5.0 -HF3 OA1 HFA O1 90.0 5.0 -HF3 OAC HFA OA2 72.002 5.0 -HF3 OAC HFA OAB 144.0 5.0 -HF3 OAC HFA O00 71.997 5.0 -HF3 OAC HFA O1 90.0 5.0 -HF3 OA2 HFA OAB 143.999 5.0 -HF3 OA2 HFA O00 143.999 5.0 -HF3 OA2 HFA O1 90.0 5.0 -HF3 OAB HFA O00 72.003 5.0 -HF3 OAB HFA O1 90.0 5.0 -HF3 O00 HFA O1 90.0 5.0 -HF3 OB2 HFB OAB 72.002 5.0 -HF3 OB2 HFB O00 143.999 5.0 +HF3 OB3 HFB OB1 90.0 5.0 +HF3 OB3 HFB OB2 72.0 5.0 +HF3 OB3 HFB O00 144.0 5.0 +HF3 OB3 HFB OAB 144.0 5.0 +HF3 OB3 HFB OBC 72.0 5.0 +HF3 OB3 HFB O2 90.0 5.0 +HF3 OB1 HFB OB2 90.0 5.0 +HF3 OB1 HFB O00 90.0 5.0 +HF3 OB1 HFB OAB 90.0 5.0 +HF3 OB1 HFB OBC 90.0 5.0 +HF3 OB1 HFB O2 180.0 5.0 +HF3 OB2 HFB O00 144.0 5.0 +HF3 OB2 HFB OAB 72.0 5.0 +HF3 OB2 HFB OBC 144.0 5.0 HF3 OB2 HFB O2 90.0 5.0 -HF3 OB2 HFB OB1 90.0 5.0 -HF3 OB2 HFB OB3 72.002 5.0 -HF3 OB2 HFB OBC 143.999 5.0 -HF3 OAB HFB O00 71.997 5.0 -HF3 OAB HFB O2 90.0 5.0 -HF3 OAB HFB OB1 90.0 5.0 -HF3 OAB HFB OB3 144.003 5.0 -HF3 OAB HFB OBC 144.0 5.0 +HF3 O00 HFB OAB 72.0 5.0 +HF3 O00 HFB OBC 72.0 5.0 HF3 O00 HFB O2 90.0 5.0 -HF3 O00 HFB OB1 90.0 5.0 -HF3 O00 HFB OB3 144.0 5.0 -HF3 O00 HFB OBC 72.003 5.0 -HF3 O2 HFB OB1 180.0 5.0 -HF3 O2 HFB OB3 90.0 5.0 -HF3 O2 HFB OBC 90.0 5.0 -HF3 OB1 HFB OB3 90.0 5.0 -HF3 OB1 HFB OBC 90.0 5.0 -HF3 OB3 HFB OBC 71.997 5.0 -HF3 OAC HFC OC2 71.997 5.0 -HF3 OAC HFC O00 72.003 5.0 -HF3 OAC HFC O3 90.0 5.0 -HF3 OAC HFC OBC 144.0 5.0 -HF3 OAC HFC OC1 143.999 5.0 -HF3 OC2 HFC O00 144.0 5.0 -HF3 OC2 HFC O3 90.0 5.0 -HF3 OC2 HFC OBC 144.003 5.0 -HF3 OC2 HFC OC1 72.002 5.0 +HF3 OAB HFB OBC 144.0 5.0 +HF3 OAB HFB O2 90.0 5.0 +HF3 OBC HFB O2 90.0 5.0 +HF3 O00 HFC OAC 90.0 5.0 +HF3 O00 HFC OBC 90.0 5.0 +HF3 O00 HFC OC1 180.0 5.0 HF3 O00 HFC O3 90.0 5.0 -HF3 O00 HFC OBC 71.997 5.0 -HF3 O00 HFC OC1 143.999 5.0 -HF3 O3 HFC OBC 90.0 5.0 -HF3 O3 HFC OC1 90.0 5.0 -HF3 OBC HFC OC1 72.002 5.0 +HF3 OAC HFC OBC 180.0 5.0 +HF3 OAC HFC OC1 90.0 5.0 +HF3 OAC HFC O3 90.0 5.0 +HF3 OBC HFC OC1 90.0 5.0 +HF3 OBC HFC O3 90.0 5.0 +HF3 OC1 HFC O3 90.0 5.0 loop_ _chem_comp_chir.comp_id @@ -245,14 +230,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HF3 acedrg 290 "dictionary generator" -HF3 acedrg_database 12 "data source" -HF3 rdkit 2019.09.1 "Chemoinformatics tool" -HF3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HF3 servalcat 0.4.62 'optimization tool' +HF3 acedrg 311 'dictionary generator' +HF3 'acedrg_database' 12 'data source' +HF3 rdkit 2019.09.1 'Chemoinformatics tool' +HF3 servalcat 0.4.93 'optimization tool' +HF3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HF5.cif b/h/HF5.cif index 5d66a250a6..69213cbe12 100644 --- a/h/HF5.cif +++ b/h/HF5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HF5 HF5 "HF OXO CLUSTER HF5" NON-POLYMER 33 21 . data_comp_HF5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,44 +20,44 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HF5 HFA HFA HF HF 11.00 10.747 51.952 -13.453 -HF5 HFB HFB HF HF 11.00 12.332 50.082 -16.582 -HF5 HFC HFC HF HF 10.00 14.655 51.719 -13.776 -HF5 HFD HFD HF HF 10.00 12.184 54.571 -16.133 -HF5 HFE HFE HF HF 8.00 10.358 56.634 -12.263 -HF5 OBD OBD O O -2 12.303 52.613 -17.650 -HF5 O00 O00 O O -2 12.558 50.869 -14.380 -HF5 OAB OAB O O -2 9.896 50.436 -15.513 -HF5 OAC OAC O O -2 12.901 52.625 -12.097 -HF5 OAD OAD O O -2 11.062 53.431 -14.848 -HF5 OAE OAE O O -2 10.144 53.916 -11.968 -HF5 OA1 OA1 O O -1 8.250 52.305 -13.651 -HF5 OBC OBC O O -2 14.911 50.355 -16.054 -HF5 OB1 OB1 O O -1 12.381 47.723 -15.668 -HF5 OB2 OB2 O O -1 10.646 49.351 -18.322 -HF5 OB3 OB3 O O -1 13.604 49.279 -18.616 -HF5 OCD OCD O O -2 14.287 53.794 -15.073 -HF5 OC1 OC1 O O -1 17.103 51.758 -14.412 -HF5 OC2 OC2 O O -1 15.899 53.043 -12.015 -HF5 ODE ODE O O -2 12.001 56.444 -14.451 -HF5 OD1 OD1 O O -1 13.537 56.002 -17.721 -HF5 OD2 OD2 O O -1 10.059 55.351 -17.262 -HF5 OE1 OE1 O O -1 12.381 56.640 -10.744 -HF5 OE2 OE2 O O -1 8.334 56.627 -13.782 -HF5 OE3 OE3 O O -1 10.497 59.152 -12.460 -HF5 OE4 OE4 O O -1 8.847 56.904 -10.252 -HF5 HA11 HA11 H H 0 7.834 51.643 -13.279 -HF5 HB11 HB11 H H 0 11.570 47.439 -15.558 -HF5 HB21 HB21 H H 0 9.845 49.478 -18.019 -HF5 HB31 HB31 H H 0 13.044 49.036 -19.230 -HF5 HC11 HC11 H H 0 17.177 51.811 -15.273 -HF5 HC21 HC21 H H 0 15.330 53.435 -11.493 -HF5 HD11 HD11 H H 0 13.002 56.457 -18.227 -HF5 HD21 HD21 H H 0 9.373 55.050 -16.826 -HF5 HE11 HE11 H H 0 12.122 56.644 -9.918 -HF5 HE21 HE21 H H 0 7.613 56.629 -13.303 -HF5 HE31 HE31 H H 0 9.698 59.485 -12.486 -HF5 HE41 HE41 H H 0 8.020 56.870 -10.506 +HF5 HFB HFB HF HF 11.00 12.254 50.504 -16.278 +HF5 HFD HFD HF HF 10.00 12.200 54.332 -16.346 +HF5 HFA HFA HF HF 11.00 10.721 52.096 -13.034 +HF5 HFC HFC HF HF 10.00 14.718 51.130 -13.603 +HF5 HFE HFE HF HF 8.00 10.351 56.208 -12.580 +HF5 OBD OBD O O -2 12.836 52.266 -17.638 +HF5 O00 O00 O O -2 12.383 50.308 -14.049 +HF5 OAB OAB O O -2 10.518 51.983 -15.590 +HF5 OAC OAC O O -2 12.872 51.397 -11.880 +HF5 OAD OAD O O -2 10.227 52.985 -15.294 +HF5 OAE OAE O O -2 11.803 54.177 -12.163 +HF5 OA1 OA1 O O -1 8.783 50.485 -13.314 +HF5 OBC OBC O O -2 14.499 50.453 -15.944 +HF5 OB1 OB1 O O -1 10.356 48.820 -16.066 +HF5 OB2 OB2 O O -1 10.279 50.040 -17.616 +HF5 OB3 OB3 O O -1 12.835 49.113 -18.315 +HF5 OCD OCD O O -2 14.031 53.735 -14.143 +HF5 OC1 OC1 O O -1 16.711 52.442 -14.469 +HF5 OC2 OC2 O O -1 14.786 53.444 -12.580 +HF5 ODE ODE O O -2 11.456 56.579 -15.040 +HF5 OD1 OD1 O O -1 14.085 55.632 -17.453 +HF5 OD2 OD2 O O -1 10.663 54.948 -18.252 +HF5 OE1 OE1 O O -1 12.154 57.668 -11.567 +HF5 OE2 OE2 O O -1 8.540 54.778 -13.562 +HF5 OE3 OE3 O O -1 8.909 58.249 -12.956 +HF5 OE4 OE4 O O -1 9.316 55.900 -10.288 +HF5 HA11 HA11 H H 0 8.067 50.928 -13.519 +HF5 HB11 HB11 H H 0 9.847 49.040 -15.401 +HF5 HB21 HB21 H H 0 9.716 50.693 -17.539 +HF5 HB31 HB31 H H 0 12.201 49.180 -18.902 +HF5 HC11 HC11 H H 0 16.432 53.143 -14.894 +HF5 HC21 HC21 H H 0 14.538 53.401 -11.752 +HF5 HD11 HD11 H H 0 13.775 56.374 -17.773 +HF5 HD21 HD21 H H 0 9.915 55.245 -17.934 +HF5 HE11 HE11 H H 0 11.802 58.189 -10.971 +HF5 HE21 HE21 H H 0 7.770 55.048 -13.271 +HF5 HE31 HE31 H H 0 8.081 58.007 -13.031 +HF5 HE41 HE41 H H 0 8.453 55.922 -10.355 loop_ _chem_comp_tree.comp_id @@ -159,37 +158,37 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HF5 OBD HFB SING n 2.53 0.2 2.53 0.2 -HF5 OBD HFD SING n 2.53 0.2 2.53 0.2 -HF5 HFA O00 SING n 2.53 0.2 2.53 0.2 -HF5 HFA OAB SING n 2.53 0.2 2.53 0.2 -HF5 HFA OAC SING n 2.53 0.2 2.53 0.2 -HF5 HFA OAD SING n 2.53 0.2 2.53 0.2 -HF5 HFA OAE SING n 2.53 0.2 2.53 0.2 -HF5 HFA OA1 SING n 2.53 0.2 2.53 0.2 -HF5 O00 HFB SING n 2.53 0.2 2.53 0.2 -HF5 O00 HFC SING n 2.53 0.2 2.53 0.2 -HF5 OAB HFB SING n 2.53 0.2 2.53 0.2 -HF5 OAC HFC SING n 2.53 0.2 2.53 0.2 -HF5 OAD HFD SING n 2.53 0.2 2.53 0.2 -HF5 OAE HFE SING n 2.53 0.2 2.53 0.2 -HF5 HFB OBC SING n 2.53 0.2 2.53 0.2 -HF5 HFB OB1 SING n 2.53 0.2 2.53 0.2 -HF5 HFB OB2 SING n 2.53 0.2 2.53 0.2 -HF5 HFB OB3 SING n 2.53 0.2 2.53 0.2 -HF5 OBC HFC SING n 2.53 0.2 2.53 0.2 -HF5 HFC OCD SING n 2.53 0.2 2.53 0.2 -HF5 HFC OC1 SING n 2.53 0.2 2.53 0.2 -HF5 HFC OC2 SING n 2.53 0.2 2.53 0.2 -HF5 OCD HFD SING n 2.53 0.2 2.53 0.2 -HF5 HFD ODE SING n 2.53 0.2 2.53 0.2 -HF5 HFD OD1 SING n 2.53 0.2 2.53 0.2 -HF5 HFD OD2 SING n 2.53 0.2 2.53 0.2 -HF5 ODE HFE SING n 2.53 0.2 2.53 0.2 -HF5 HFE OE1 SING n 2.53 0.2 2.53 0.2 -HF5 HFE OE2 SING n 2.53 0.2 2.53 0.2 -HF5 HFE OE3 SING n 2.53 0.2 2.53 0.2 -HF5 HFE OE4 SING n 2.53 0.2 2.53 0.2 +HF5 OBD HFB SINGLE n 2.53 0.2 2.53 0.2 +HF5 OBD HFD SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA O00 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OAB SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OAC SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OAD SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OAE SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFA OA1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 O00 HFB SINGLE n 2.53 0.2 2.53 0.2 +HF5 O00 HFC SINGLE n 2.53 0.2 2.53 0.2 +HF5 OAB HFB SINGLE n 2.53 0.2 2.53 0.2 +HF5 OAC HFC SINGLE n 2.53 0.2 2.53 0.2 +HF5 OAD HFD SINGLE n 2.53 0.2 2.53 0.2 +HF5 OAE HFE SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFB OBC SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFB OB1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFB OB2 SINGLE n 2.430 0.04 2.430 0.04 +HF5 HFB OB3 SINGLE n 2.53 0.2 2.53 0.2 +HF5 OBC HFC SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFC OCD SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFC OC1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFC OC2 SINGLE n 2.53 0.2 2.53 0.2 +HF5 OCD HFD SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFD ODE SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFD OD1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFD OD2 SINGLE n 2.53 0.2 2.53 0.2 +HF5 ODE HFE SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFE OE1 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFE OE2 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFE OE3 SINGLE n 2.53 0.2 2.53 0.2 +HF5 HFE OE4 SINGLE n 2.53 0.2 2.53 0.2 HF5 OA1 HA11 SINGLE n 0.972 0.0180 0.866 0.0200 HF5 OB1 HB11 SINGLE n 0.972 0.0180 0.866 0.0200 HF5 OB2 HB21 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -210,113 +209,82 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HF5 HFB OB1 HB11 109.47 5.0 -HF5 HFB OB2 HB21 109.47 5.0 -HF5 HFB OB3 HB31 109.47 5.0 -HF5 HFD OD1 HD11 109.47 5.0 -HF5 HFD OD2 HD21 109.47 5.0 -HF5 HFA OA1 HA11 109.47 5.0 -HF5 HFC OC1 HC11 109.47 5.0 -HF5 HFC OC2 HC21 109.47 5.0 -HF5 HFE OE1 HE11 109.47 5.0 -HF5 HFE OE2 HE21 109.47 5.0 -HF5 HFE OE3 HE31 109.47 5.0 -HF5 HFE OE4 HE41 109.47 5.0 -HF5 OAB HFA OA1 71.997 5.0 -HF5 OAB HFA O00 72.002 5.0 -HF5 OAB HFA OAC 144.003 5.0 -HF5 OAB HFA OAD 90.0 5.0 -HF5 OAB HFA OAE 144.0 5.0 -HF5 OA1 HFA O00 143.999 5.0 -HF5 OA1 HFA OAC 144.0 5.0 -HF5 OA1 HFA OAD 90.0 5.0 -HF5 OA1 HFA OAE 72.003 5.0 -HF5 O00 HFA OAC 72.002 5.0 -HF5 O00 HFA OAD 90.0 5.0 -HF5 O00 HFA OAE 143.999 5.0 -HF5 OAC HFA OAD 90.0 5.0 -HF5 OAC HFA OAE 71.997 5.0 -HF5 OAD HFA OAE 90.0 5.0 -HF5 OB1 HFB OB2 90.0 5.0 -HF5 OB1 HFB OAB 90.0 5.0 -HF5 OB1 HFB OBD 180.0 5.0 -HF5 OB1 HFB OBC 90.0 5.0 -HF5 OB1 HFB OB3 90.0 5.0 -HF5 OB1 HFB O00 90.0 5.0 -HF5 OB2 HFB OAB 72.002 5.0 -HF5 OB2 HFB OBD 90.0 5.0 -HF5 OB2 HFB OBC 143.999 5.0 -HF5 OB2 HFB OB3 72.002 5.0 -HF5 OB2 HFB O00 143.999 5.0 -HF5 OAB HFB OBD 90.0 5.0 -HF5 OAB HFB OBC 144.0 5.0 -HF5 OAB HFB OB3 144.003 5.0 -HF5 OAB HFB O00 71.997 5.0 -HF5 OBD HFB OBC 90.0 5.0 -HF5 OBD HFB OB3 90.0 5.0 -HF5 OBD HFB O00 90.0 5.0 -HF5 OBC HFB OB3 71.997 5.0 -HF5 OBC HFB O00 72.003 5.0 -HF5 OB3 HFB O00 144.0 5.0 -HF5 OBC HFC OC1 72.002 5.0 -HF5 OBC HFC O00 71.997 5.0 -HF5 OBC HFC OAC 144.0 5.0 -HF5 OBC HFC OCD 90.0 5.0 -HF5 OBC HFC OC2 144.003 5.0 -HF5 OC1 HFC O00 143.999 5.0 -HF5 OC1 HFC OAC 143.999 5.0 -HF5 OC1 HFC OCD 90.0 5.0 -HF5 OC1 HFC OC2 72.002 5.0 -HF5 O00 HFC OAC 72.003 5.0 -HF5 O00 HFC OCD 90.0 5.0 -HF5 O00 HFC OC2 144.0 5.0 -HF5 OAC HFC OCD 90.0 5.0 -HF5 OAC HFC OC2 71.997 5.0 -HF5 OCD HFC OC2 90.0 5.0 -HF5 OBD HFD OD1 90.0 5.0 -HF5 OBD HFD OD2 90.0 5.0 -HF5 OBD HFD OAD 90.0 5.0 -HF5 OBD HFD OCD 90.0 5.0 -HF5 OBD HFD ODE 180.0 5.0 -HF5 OD1 HFD OD2 90.0 5.0 -HF5 OD1 HFD OAD 180.0 5.0 -HF5 OD1 HFD OCD 90.0 5.0 -HF5 OD1 HFD ODE 90.0 5.0 -HF5 OD2 HFD OAD 90.0 5.0 -HF5 OD2 HFD OCD 180.0 5.0 -HF5 OD2 HFD ODE 90.0 5.0 -HF5 OAD HFD OCD 90.0 5.0 -HF5 OAD HFD ODE 90.0 5.0 -HF5 OCD HFD ODE 90.0 5.0 -HF5 OAE HFE OE2 90.0 5.0 -HF5 OAE HFE OE4 90.0 5.0 -HF5 OAE HFE ODE 90.0 5.0 -HF5 OAE HFE OE1 90.0 5.0 -HF5 OAE HFE OE3 180.0 5.0 -HF5 OE2 HFE OE4 90.0 5.0 -HF5 OE2 HFE ODE 90.0 5.0 -HF5 OE2 HFE OE1 180.0 5.0 -HF5 OE2 HFE OE3 90.0 5.0 -HF5 OE4 HFE ODE 180.0 5.0 -HF5 OE4 HFE OE1 90.0 5.0 -HF5 OE4 HFE OE3 90.0 5.0 -HF5 ODE HFE OE1 90.0 5.0 -HF5 ODE HFE OE3 90.0 5.0 -HF5 OE1 HFE OE3 90.0 5.0 +HF5 HFB OBD HFD 109.47 5.0 +HF5 HFB O00 HFA 109.47 5.0 +HF5 HFB O00 HFC 109.47 5.0 +HF5 HFB OAB HFA 109.47 5.0 +HF5 HFB OBC HFC 109.47 5.0 +HF5 HFB OB1 HB11 109.47 5.0 +HF5 HFB OB2 HB21 109.47 5.0 +HF5 HFB OB3 HB31 109.47 5.0 +HF5 HFD OAD HFA 109.47 5.0 +HF5 HFD OCD HFC 109.47 5.0 +HF5 HFD ODE HFE 109.47 5.0 +HF5 HFD OD1 HD11 109.47 5.0 +HF5 HFD OD2 HD21 109.47 5.0 +HF5 HFA O00 HFC 109.47 5.0 +HF5 HFA OAC HFC 109.47 5.0 +HF5 HFA OAE HFE 109.47 5.0 +HF5 HFA OA1 HA11 109.47 5.0 +HF5 HFC OC1 HC11 109.47 5.0 +HF5 HFC OC2 HC21 109.47 5.0 +HF5 HFE OE1 HE11 109.47 5.0 +HF5 HFE OE2 HE21 109.47 5.0 +HF5 HFE OE3 HE31 109.47 5.0 +HF5 HFE OE4 HE41 109.47 5.0 +HF5 OBD HFB O00 135.59 5.0 +HF5 OBD HFB OAB 81.79 5.0 +HF5 OBD HFB OBC 81.78 5.0 +HF5 OBD HFB OB1 135.58 5.0 +HF5 OBD HFB OB3 81.79 5.0 +HF5 O00 HFB OAB 81.78 5.0 +HF5 O00 HFB OBC 81.79 5.0 +HF5 O00 HFB OB1 81.78 5.0 +HF5 O00 HFB OB3 135.59 5.0 +HF5 OAB HFB OBC 135.59 5.0 +HF5 OAB HFB OB1 81.79 5.0 +HF5 OAB HFB OB3 135.58 5.0 +HF5 OBC HFB OB1 135.59 5.0 +HF5 OBC HFB OB3 81.78 5.0 +HF5 OB1 HFB OB3 81.79 5.0 +HF5 OBD HFD OAD 90.0 5.0 +HF5 OBD HFD OCD 90.0 5.0 +HF5 OBD HFD ODE 180.0 5.0 +HF5 OBD HFD OD1 90.0 5.0 +HF5 OBD HFD OD2 90.0 5.0 +HF5 OAD HFD OCD 90.0 5.0 +HF5 OAD HFD ODE 90.0 5.0 +HF5 OAD HFD OD1 180.0 5.0 +HF5 OAD HFD OD2 90.0 5.0 +HF5 OCD HFD ODE 90.0 5.0 +HF5 OCD HFD OD1 90.0 5.0 +HF5 OCD HFD OD2 180.0 5.0 +HF5 ODE HFD OD1 90.0 5.0 +HF5 ODE HFD OD2 90.0 5.0 +HF5 OD1 HFD OD2 90.0 5.0 +HF5 OAE HFE ODE 90.0 5.0 +HF5 OAE HFE OE1 90.0 5.0 +HF5 OAE HFE OE2 90.0 5.0 +HF5 OAE HFE OE3 180.0 5.0 +HF5 OAE HFE OE4 90.0 5.0 +HF5 ODE HFE OE1 90.0 5.0 +HF5 ODE HFE OE2 90.0 5.0 +HF5 ODE HFE OE3 90.0 5.0 +HF5 ODE HFE OE4 180.0 5.0 +HF5 OE1 HFE OE2 180.0 5.0 +HF5 OE1 HFE OE3 90.0 5.0 +HF5 OE1 HFE OE4 90.0 5.0 +HF5 OE2 HFE OE3 90.0 5.0 +HF5 OE2 HFE OE4 90.0 5.0 +HF5 OE3 HFE OE4 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HF5 acedrg 290 "dictionary generator" -HF5 acedrg_database 12 "data source" -HF5 rdkit 2019.09.1 "Chemoinformatics tool" -HF5 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HF5 servalcat 0.4.62 'optimization tool' +HF5 acedrg 311 'dictionary generator' +HF5 'acedrg_database' 12 'data source' +HF5 rdkit 2019.09.1 'Chemoinformatics tool' +HF5 servalcat 0.4.93 'optimization tool' +HF5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HFM.cif b/h/HFM.cif index 51b269f865..7f14f187f3 100644 --- a/h/HFM.cif +++ b/h/HFM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HFM HFM "2-FORMYL-PROTOPORPHRYN IX" NON-POLYMER 71 42 . data_comp_HFM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,78 +20,78 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HFM FE FE FE FE 3.00 24.975 24.611 27.854 -HFM CHA CHA C C1 0 21.673 25.046 27.398 -HFM CHB CHB C C1 0 25.141 22.567 25.188 -HFM CHC CHC C C1 0 28.309 25.086 27.828 -HFM CHD CHD C C1 0 24.749 25.733 31.028 -HFM NA NA N NRD5 -1 23.606 23.920 26.472 -HFM NB NB N NRD5 -1 26.511 23.898 26.678 -HFM NC NC N NRD5 0 26.344 25.331 29.223 -HFM ND ND N NRD5 -1 23.435 25.281 29.049 -HFM C1A C1A C CR5 0 22.277 24.181 26.474 -HFM C2A C2A C CR5 0 21.671 23.421 25.492 -HFM C3A C3A C CR5 0 22.656 22.709 24.867 -HFM C4A C4A C CR5 0 23.845 23.019 25.485 -HFM CMA CMA C CH3 0 22.444 21.754 23.721 -HFM CAA CAA C CH2 0 20.198 23.387 25.173 -HFM CBA CBA C CH2 0 19.412 22.356 25.978 -HFM CGA CGA C C 0 17.935 22.255 25.610 -HFM O1A O1A O O 0 17.112 22.877 26.313 -HFM O2A O2A O OC -1 17.623 21.555 24.623 -HFM C1B C1B C CR5 0 26.375 23.107 25.586 -HFM C2B C2B C CR5 0 27.598 23.004 24.934 -HFM C3B C3B C CR5 0 28.556 23.736 25.689 -HFM C4B C4B C CR5 0 27.845 24.285 26.756 -HFM CMB CMB C CH3 0 27.892 22.238 23.673 -HFM CAB CAB C C1 0 29.966 23.860 25.350 -HFM OAB OAB O OH1 0 30.810 24.587 26.046 -HFM C1C C1C C CR5 0 27.683 25.411 29.043 -HFM C2C C2C C CR5 0 28.290 25.792 30.236 -HFM C3C C3C C CR5 0 27.272 25.966 31.207 -HFM C4C C4C C CR5 0 26.077 25.699 30.538 -HFM CMC CMC C CH3 0 29.764 25.977 30.477 -HFM CAC CAC C C1 0 27.516 26.421 32.602 -HFM CBC CBC C C2 0 26.769 27.065 33.466 -HFM C1D C1D C CR5 0 23.533 25.728 30.326 -HFM C2D C2D C CR5 0 22.306 26.199 30.731 -HFM C3D C3D C CR5 0 21.430 26.000 29.700 -HFM C4D C4D C CR5 0 22.147 25.445 28.657 -HFM CMD CMD C CH3 0 21.958 26.797 32.069 -HFM CAD CAD C CH2 0 19.963 26.345 29.687 -HFM CBD CBD C CH2 0 19.656 27.744 29.159 -HFM CGD CGD C C 0 18.184 27.993 28.842 -HFM O1D O1D O O 0 17.743 27.584 27.747 -HFM O2D O2D O OC -1 17.494 28.592 29.694 -HFM HHA HHA H H 0 20.787 25.307 27.195 -HFM HHB HHB H H 0 25.196 21.871 24.550 -HFM HHC HHC H H 0 29.210 25.359 27.750 -HFM HHD HHD H H 0 24.679 25.875 31.959 -HFM HMA1 HMA1 H H 0 23.292 21.523 23.313 -HFM HMA2 HMA2 H H 0 21.879 22.169 23.048 -HFM HMA3 HMA3 H H 0 22.014 20.946 24.046 -HFM HAA1 HAA1 H H 0 20.068 23.207 24.217 -HFM HAA2 HAA2 H H 0 19.809 24.274 25.339 -HFM HBA1 HBA1 H H 0 19.482 22.580 26.934 -HFM HBA2 HBA2 H H 0 19.828 21.472 25.850 -HFM HMB1 HMB1 H H 0 28.548 22.718 23.142 -HFM HMB2 HMB2 H H 0 27.082 22.134 23.149 -HFM HMB3 HMB3 H H 0 28.243 21.362 23.900 -HFM HAB HAB H H 0 30.323 23.419 24.600 -HFM HOB HOB H H 0 31.651 24.547 25.686 -HFM HMC1 HMC1 H H 0 29.909 26.673 31.137 -HFM HMC2 HMC2 H H 0 30.206 26.235 29.653 -HFM HMC3 HMC3 H H 0 30.148 25.145 30.799 -HFM HAC HAC H H 0 28.394 26.290 32.925 -HFM HBC1 HBC1 H H 0 27.114 27.277 34.318 -HFM HBC2 HBC2 H H 0 25.887 27.311 33.243 -HFM HMD1 HMD1 H H 0 21.393 27.577 31.945 -HFM HMD2 HMD2 H H 0 22.764 27.069 32.536 -HFM HMD3 HMD3 H H 0 21.484 26.141 32.605 -HFM HAD1 HAD1 H H 0 19.594 26.263 30.594 -HFM HAD2 HAD2 H H 0 19.481 25.691 29.135 -HFM HBD1 HBD1 H H 0 20.182 27.895 28.340 -HFM HBD2 HBD2 H H 0 19.950 28.406 29.826 +HFM FE FE FE FE 3.00 24.945 24.588 27.880 +HFM CHA CHA C C1 0 21.546 24.722 27.588 +HFM CHB CHB C C1 0 25.127 23.012 24.859 +HFM CHC CHC C C1 0 28.344 24.487 28.166 +HFM CHD CHD C C1 0 24.727 26.177 30.906 +HFM NA NA N NRD5 -1 23.550 23.963 26.439 +HFM NB NB N NRD5 -1 26.500 23.856 26.682 +HFM NC NC N NRD5 1 26.337 25.228 29.315 +HFM ND ND N NRD5 -1 23.383 25.337 29.061 +HFM C1A C1A C CR5 0 22.203 24.116 26.507 +HFM C2A C2A C CR5 0 21.630 23.591 25.364 +HFM C3A C3A C CR5 0 22.645 23.104 24.589 +HFM C4A C4A C CR5 0 23.823 23.336 25.263 +HFM CMA CMA C CH3 0 22.476 22.431 23.250 +HFM CAA CAA C CH2 0 20.156 23.551 25.043 +HFM CBA CBA C CH2 0 19.437 22.325 25.598 +HFM CGA CGA C C 0 17.918 22.359 25.452 +HFM O1A O1A O O 0 17.405 21.723 24.507 +HFM O2A O2A O OC -1 17.265 23.022 26.285 +HFM C1B C1B C CR5 0 26.367 23.246 25.476 +HFM C2B C2B C CR5 0 27.624 22.913 24.978 +HFM C3B C3B C CR5 0 28.593 23.334 25.929 +HFM C4B C4B C CR5 0 27.862 23.908 26.969 +HFM CMB CMB C CH3 0 27.933 22.226 23.674 +HFM CAB CAB C C1 0 30.033 23.160 25.784 +HFM OAB OAB O OH1 0 30.907 23.593 26.665 +HFM C1C C1C C CR5 0 27.685 25.111 29.239 +HFM C2C C2C C CR5 0 28.276 25.695 30.360 +HFM C3C C3C C CR5 0 27.236 26.218 31.175 +HFM C4C C4C C CR5 0 26.057 25.891 30.505 +HFM CMC CMC C CH3 0 29.751 25.790 30.643 +HFM CAC CAC C C1 0 27.292 26.923 32.494 +HFM CBC CBC C C2 0 28.224 27.122 33.403 +HFM C1D C1D C CR5 0 23.497 25.944 30.273 +HFM C2D C2D C CR5 0 22.244 26.273 30.736 +HFM C3D C3D C CR5 0 21.340 25.853 29.802 +HFM C4D C4D C CR5 0 22.057 25.283 28.767 +HFM CMD CMD C CH3 0 21.910 26.955 32.039 +HFM CAD CAD C CH2 0 19.840 26.000 29.876 +HFM CBD CBD C CH2 0 19.302 27.270 29.224 +HFM CGD CGD C C 0 17.898 27.670 29.669 +HFM O1D O1D O O 0 16.934 27.320 28.956 +HFM O2D O2D O OC -1 17.784 28.327 30.725 +HFM HHA HHA H H 0 20.605 24.760 27.508 +HFM HHB HHB H H 0 25.180 22.538 24.043 +HFM HHC HHC H H 0 29.280 24.420 28.267 +HFM HHD HHD H H 0 24.658 26.575 31.760 +HFM HMA1 HMA1 H H 0 23.313 22.442 22.760 +HFM HMA2 HMA2 H H 0 21.809 22.900 22.724 +HFM HMA3 HMA3 H H 0 22.193 21.512 23.381 +HFM HAA1 HAA1 H H 0 20.023 23.582 24.072 +HFM HAA2 HAA2 H H 0 19.722 24.356 25.402 +HFM HBA1 HBA1 H H 0 19.657 22.234 26.554 +HFM HBA2 HBA2 H H 0 19.778 21.523 25.139 +HFM HMB1 HMB1 H H 0 28.785 22.536 23.328 +HFM HMB2 HMB2 H H 0 27.244 22.426 23.021 +HFM HMB3 HMB3 H H 0 27.973 21.266 23.814 +HFM HAB HAB H H 0 30.394 22.715 25.039 +HFM HOB HOB H H 0 31.762 23.393 26.405 +HFM HMC1 HMC1 H H 0 29.938 26.602 31.138 +HFM HMC2 HMC2 H H 0 30.251 25.814 29.812 +HFM HMC3 HMC3 H H 0 30.032 25.022 31.166 +HFM HAC HAC H H 0 26.493 27.356 32.747 +HFM HBC1 HBC1 H H 0 28.030 27.647 34.162 +HFM HBC2 HBC2 H H 0 29.071 26.720 33.315 +HFM HMD1 HMD1 H H 0 21.105 27.487 31.942 +HFM HMD2 HMD2 H H 0 22.636 27.541 32.303 +HFM HMD3 HMD3 H H 0 21.771 26.286 32.730 +HFM HAD1 HAD1 H H 0 19.552 25.982 30.815 +HFM HAD2 HAD2 H H 0 19.416 25.225 29.448 +HFM HBD1 HBD1 H H 0 19.296 27.146 28.247 +HFM HBD2 HBD2 H H 0 19.916 28.014 29.423 loop_ _chem_comp_tree.comp_id @@ -268,10 +267,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HFM FE NA SING n 1.99 0.07 1.99 0.07 -HFM FE NB SING n 1.99 0.07 1.99 0.07 -HFM FE NC SING n 1.99 0.07 1.99 0.07 -HFM FE ND SING n 1.99 0.07 1.99 0.07 +HFM FE NA SINGLE n 1.99 0.07 1.99 0.07 +HFM FE NB SINGLE n 1.99 0.07 1.99 0.07 +HFM FE NC SINGLE n 1.99 0.07 1.99 0.07 +HFM FE ND SINGLE n 1.99 0.07 1.99 0.07 HFM CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HFM CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HFM CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -355,140 +354,148 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HFM C1A CHA C4D 124.237 3.00 -HFM C1A CHA HHA 117.882 3.00 -HFM C4D CHA HHA 117.882 3.00 -HFM C4A CHB C1B 124.237 3.00 -HFM C4A CHB HHB 117.882 3.00 -HFM C1B CHB HHB 117.882 3.00 -HFM C4B CHC C1C 124.237 3.00 -HFM C4B CHC HHC 117.882 3.00 -HFM C1C CHC HHC 117.882 3.00 -HFM C4C CHD C1D 124.237 3.00 -HFM C4C CHD HHD 117.882 3.00 -HFM C1D CHD HHD 117.882 3.00 -HFM C1A NA C4A 105.249 3.00 -HFM C1B NB C4B 105.796 3.00 -HFM C1C NC C4C 105.796 3.00 -HFM C1D ND C4D 105.249 3.00 -HFM CHA C1A NA 122.751 3.00 -HFM CHA C1A C2A 128.506 3.00 -HFM NA C1A C2A 108.743 1.50 -HFM C1A C2A C3A 108.632 3.00 -HFM C1A C2A CAA 125.377 3.00 -HFM C3A C2A CAA 125.990 1.50 -HFM C2A C3A C4A 108.632 3.00 -HFM C2A C3A CMA 124.744 3.00 -HFM C4A C3A CMA 126.624 1.50 -HFM CHB C4A NA 122.751 3.00 -HFM CHB C4A C3A 128.506 3.00 -HFM NA C4A C3A 108.743 1.50 -HFM C3A CMA HMA1 109.572 1.50 -HFM C3A CMA HMA2 109.572 1.50 -HFM C3A CMA HMA3 109.572 1.50 -HFM HMA1 CMA HMA2 109.322 1.87 -HFM HMA1 CMA HMA3 109.322 1.87 -HFM HMA2 CMA HMA3 109.322 1.87 -HFM C2A CAA CBA 113.932 3.00 -HFM C2A CAA HAA1 109.001 1.50 -HFM C2A CAA HAA2 109.001 1.50 -HFM CBA CAA HAA1 108.631 1.50 -HFM CBA CAA HAA2 108.631 1.50 -HFM HAA1 CAA HAA2 107.419 2.31 -HFM CAA CBA CGA 114.716 3.00 -HFM CAA CBA HBA1 108.790 1.50 -HFM CAA CBA HBA2 108.790 1.50 -HFM CGA CBA HBA1 108.586 1.50 -HFM CGA CBA HBA2 108.586 1.50 -HFM HBA1 CBA HBA2 107.505 1.50 -HFM CBA CGA O1A 117.968 3.00 -HFM CBA CGA O2A 117.968 3.00 -HFM O1A CGA O2A 124.063 1.82 -HFM CHB C1B NB 122.477 3.00 -HFM CHB C1B C2B 128.232 3.00 -HFM NB C1B C2B 109.291 1.50 -HFM C1B C2B C3B 108.186 3.00 -HFM C1B C2B CMB 126.778 1.50 -HFM C3B C2B CMB 125.036 3.00 -HFM C2B C3B C4B 107.432 3.00 -HFM C2B C3B CAB 127.132 3.00 -HFM C4B C3B CAB 125.436 3.00 -HFM CHC C4B NB 121.757 3.00 -HFM CHC C4B C3B 128.949 3.00 -HFM NB C4B C3B 109.294 2.29 -HFM C2B CMB HMB1 109.572 1.50 -HFM C2B CMB HMB2 109.572 1.50 -HFM C2B CMB HMB3 109.572 1.50 -HFM HMB1 CMB HMB2 109.322 1.87 -HFM HMB1 CMB HMB3 109.322 1.87 -HFM HMB2 CMB HMB3 109.322 1.87 -HFM C3B CAB OAB 118.122 3.00 -HFM C3B CAB HAB 121.534 2.64 -HFM OAB CAB HAB 120.344 3.00 -HFM CAB OAB HOB 110.328 3.00 -HFM CHC C1C NC 122.477 3.00 -HFM CHC C1C C2C 128.232 3.00 -HFM NC C1C C2C 109.291 1.50 -HFM C1C C2C C3C 108.186 3.00 -HFM C1C C2C CMC 126.778 1.50 -HFM C3C C2C CMC 125.036 3.00 -HFM C2C C3C C4C 107.432 3.00 -HFM C2C C3C CAC 125.770 3.00 -HFM C4C C3C CAC 126.798 3.00 -HFM CHD C4C NC 121.757 3.00 -HFM CHD C4C C3C 128.949 3.00 -HFM NC C4C C3C 109.294 2.29 -HFM C2C CMC HMC1 109.572 1.50 -HFM C2C CMC HMC2 109.572 1.50 -HFM C2C CMC HMC3 109.572 1.50 -HFM HMC1 CMC HMC2 109.322 1.87 -HFM HMC1 CMC HMC3 109.322 1.87 -HFM HMC2 CMC HMC3 109.322 1.87 -HFM C3C CAC CBC 127.109 3.00 -HFM C3C CAC HAC 116.019 1.61 -HFM CBC CAC HAC 116.872 2.59 -HFM CAC CBC HBC1 119.970 1.50 -HFM CAC CBC HBC2 119.970 1.50 -HFM HBC1 CBC HBC2 120.061 1.50 -HFM CHD C1D ND 122.751 3.00 -HFM CHD C1D C2D 128.506 3.00 -HFM ND C1D C2D 108.743 1.50 -HFM C1D C2D C3D 108.632 3.00 -HFM C1D C2D CMD 126.624 1.50 -HFM C3D C2D CMD 124.744 3.00 -HFM C2D C3D C4D 108.632 3.00 -HFM C2D C3D CAD 125.990 1.50 -HFM C4D C3D CAD 125.377 3.00 -HFM CHA C4D ND 122.751 3.00 -HFM CHA C4D C3D 128.506 3.00 -HFM ND C4D C3D 108.743 1.50 -HFM C2D CMD HMD1 109.572 1.50 -HFM C2D CMD HMD2 109.572 1.50 -HFM C2D CMD HMD3 109.572 1.50 -HFM HMD1 CMD HMD2 109.322 1.87 -HFM HMD1 CMD HMD3 109.322 1.87 -HFM HMD2 CMD HMD3 109.322 1.87 -HFM C3D CAD CBD 113.932 3.00 -HFM C3D CAD HAD1 109.001 1.50 -HFM C3D CAD HAD2 109.001 1.50 -HFM CBD CAD HAD1 108.631 1.50 -HFM CBD CAD HAD2 108.631 1.50 -HFM HAD1 CAD HAD2 107.419 2.31 -HFM CAD CBD CGD 114.716 3.00 -HFM CAD CBD HBD1 108.790 1.50 -HFM CAD CBD HBD2 108.790 1.50 -HFM CGD CBD HBD1 108.586 1.50 -HFM CGD CBD HBD2 108.586 1.50 -HFM HBD1 CBD HBD2 107.505 1.50 -HFM CBD CGD O1D 117.968 3.00 -HFM CBD CGD O2D 117.968 3.00 -HFM O1D CGD O2D 124.063 1.82 -HFM NA FE NB 89.849 5.663 -HFM NA FE ND 89.849 5.663 -HFM NA FE NC 180.0 14.239 -HFM NB FE ND 180.0 14.239 -HFM NB FE NC 89.849 5.663 -HFM ND FE NC 89.849 5.663 +HFM FE NA C1A 127.3755 5.0 +HFM FE NA C4A 127.3755 5.0 +HFM FE NB C1B 127.1020 5.0 +HFM FE NB C4B 127.1020 5.0 +HFM FE NC C1C 127.1020 5.0 +HFM FE NC C4C 127.1020 5.0 +HFM FE ND C1D 127.3755 5.0 +HFM FE ND C4D 127.3755 5.0 +HFM C1A CHA C4D 124.237 3.00 +HFM C1A CHA HHA 117.882 3.00 +HFM C4D CHA HHA 117.882 3.00 +HFM C4A CHB C1B 124.237 3.00 +HFM C4A CHB HHB 117.882 3.00 +HFM C1B CHB HHB 117.882 3.00 +HFM C4B CHC C1C 124.237 3.00 +HFM C4B CHC HHC 117.882 3.00 +HFM C1C CHC HHC 117.882 3.00 +HFM C4C CHD C1D 124.237 3.00 +HFM C4C CHD HHD 117.882 3.00 +HFM C1D CHD HHD 117.882 3.00 +HFM C1A NA C4A 105.249 3.00 +HFM C1B NB C4B 105.796 3.00 +HFM C1C NC C4C 105.796 3.00 +HFM C1D ND C4D 105.249 3.00 +HFM CHA C1A NA 122.751 3.00 +HFM CHA C1A C2A 128.506 3.00 +HFM NA C1A C2A 108.743 1.50 +HFM C1A C2A C3A 108.632 3.00 +HFM C1A C2A CAA 125.377 3.00 +HFM C3A C2A CAA 125.990 1.50 +HFM C2A C3A C4A 108.632 3.00 +HFM C2A C3A CMA 124.744 3.00 +HFM C4A C3A CMA 126.624 1.50 +HFM CHB C4A NA 122.751 3.00 +HFM CHB C4A C3A 128.506 3.00 +HFM NA C4A C3A 108.743 1.50 +HFM C3A CMA HMA1 109.572 1.50 +HFM C3A CMA HMA2 109.572 1.50 +HFM C3A CMA HMA3 109.572 1.50 +HFM HMA1 CMA HMA2 109.322 1.87 +HFM HMA1 CMA HMA3 109.322 1.87 +HFM HMA2 CMA HMA3 109.322 1.87 +HFM C2A CAA CBA 113.932 3.00 +HFM C2A CAA HAA1 109.001 1.50 +HFM C2A CAA HAA2 109.001 1.50 +HFM CBA CAA HAA1 108.631 1.50 +HFM CBA CAA HAA2 108.631 1.50 +HFM HAA1 CAA HAA2 107.419 2.31 +HFM CAA CBA CGA 114.716 3.00 +HFM CAA CBA HBA1 108.790 1.50 +HFM CAA CBA HBA2 108.790 1.50 +HFM CGA CBA HBA1 108.586 1.50 +HFM CGA CBA HBA2 108.586 1.50 +HFM HBA1 CBA HBA2 107.505 1.50 +HFM CBA CGA O1A 117.968 3.00 +HFM CBA CGA O2A 117.968 3.00 +HFM O1A CGA O2A 124.063 1.82 +HFM CHB C1B NB 122.477 3.00 +HFM CHB C1B C2B 128.232 3.00 +HFM NB C1B C2B 109.291 1.50 +HFM C1B C2B C3B 108.186 3.00 +HFM C1B C2B CMB 126.778 1.50 +HFM C3B C2B CMB 125.036 3.00 +HFM C2B C3B C4B 107.432 3.00 +HFM C2B C3B CAB 127.132 3.00 +HFM C4B C3B CAB 125.436 3.00 +HFM CHC C4B NB 121.757 3.00 +HFM CHC C4B C3B 128.949 3.00 +HFM NB C4B C3B 109.294 2.29 +HFM C2B CMB HMB1 109.572 1.50 +HFM C2B CMB HMB2 109.572 1.50 +HFM C2B CMB HMB3 109.572 1.50 +HFM HMB1 CMB HMB2 109.322 1.87 +HFM HMB1 CMB HMB3 109.322 1.87 +HFM HMB2 CMB HMB3 109.322 1.87 +HFM C3B CAB OAB 118.122 3.00 +HFM C3B CAB HAB 121.534 2.64 +HFM OAB CAB HAB 120.344 3.00 +HFM CAB OAB HOB 110.328 3.00 +HFM CHC C1C NC 122.477 3.00 +HFM CHC C1C C2C 128.232 3.00 +HFM NC C1C C2C 109.291 1.50 +HFM C1C C2C C3C 108.186 3.00 +HFM C1C C2C CMC 126.778 1.50 +HFM C3C C2C CMC 125.036 3.00 +HFM C2C C3C C4C 107.432 3.00 +HFM C2C C3C CAC 125.770 3.00 +HFM C4C C3C CAC 126.798 3.00 +HFM CHD C4C NC 121.757 3.00 +HFM CHD C4C C3C 128.949 3.00 +HFM NC C4C C3C 109.294 2.29 +HFM C2C CMC HMC1 109.572 1.50 +HFM C2C CMC HMC2 109.572 1.50 +HFM C2C CMC HMC3 109.572 1.50 +HFM HMC1 CMC HMC2 109.322 1.87 +HFM HMC1 CMC HMC3 109.322 1.87 +HFM HMC2 CMC HMC3 109.322 1.87 +HFM C3C CAC CBC 127.109 3.00 +HFM C3C CAC HAC 116.019 1.61 +HFM CBC CAC HAC 116.872 2.59 +HFM CAC CBC HBC1 119.970 1.50 +HFM CAC CBC HBC2 119.970 1.50 +HFM HBC1 CBC HBC2 120.061 1.50 +HFM CHD C1D ND 122.751 3.00 +HFM CHD C1D C2D 128.506 3.00 +HFM ND C1D C2D 108.743 1.50 +HFM C1D C2D C3D 108.632 3.00 +HFM C1D C2D CMD 126.624 1.50 +HFM C3D C2D CMD 124.744 3.00 +HFM C2D C3D C4D 108.632 3.00 +HFM C2D C3D CAD 125.990 1.50 +HFM C4D C3D CAD 125.377 3.00 +HFM CHA C4D ND 122.751 3.00 +HFM CHA C4D C3D 128.506 3.00 +HFM ND C4D C3D 108.743 1.50 +HFM C2D CMD HMD1 109.572 1.50 +HFM C2D CMD HMD2 109.572 1.50 +HFM C2D CMD HMD3 109.572 1.50 +HFM HMD1 CMD HMD2 109.322 1.87 +HFM HMD1 CMD HMD3 109.322 1.87 +HFM HMD2 CMD HMD3 109.322 1.87 +HFM C3D CAD CBD 113.932 3.00 +HFM C3D CAD HAD1 109.001 1.50 +HFM C3D CAD HAD2 109.001 1.50 +HFM CBD CAD HAD1 108.631 1.50 +HFM CBD CAD HAD2 108.631 1.50 +HFM HAD1 CAD HAD2 107.419 2.31 +HFM CAD CBD CGD 114.716 3.00 +HFM CAD CBD HBD1 108.790 1.50 +HFM CAD CBD HBD2 108.790 1.50 +HFM CGD CBD HBD1 108.586 1.50 +HFM CGD CBD HBD2 108.586 1.50 +HFM HBD1 CBD HBD2 107.505 1.50 +HFM CBD CGD O1D 117.968 3.00 +HFM CBD CGD O2D 117.968 3.00 +HFM O1D CGD O2D 124.063 1.82 +HFM NA FE NB 89.85 5.66 +HFM NA FE ND 89.85 5.66 +HFM NA FE NC 180.0 14.24 +HFM NB FE ND 180.0 14.24 +HFM NB FE NC 89.85 5.66 +HFM ND FE NC 89.85 5.66 loop_ _chem_comp_tor.comp_id @@ -500,77 +507,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HFM sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HFM sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HFM sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HFM sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HFM const_11 C2A C3A C4A NA 0.000 0.0 1 -HFM const_14 CMA C3A C4A CHB 0.000 0.0 1 -HFM sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 -HFM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HFM sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HFM const_17 NB C1B C2B C3B 0.000 0.0 1 -HFM const_20 CHB C1B C2B CMB 0.000 0.0 1 -HFM const_21 C1B C2B C3B C4B 0.000 0.0 1 -HFM const_24 CMB C2B C3B CAB 0.000 0.0 1 -HFM sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -HFM sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HFM sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HFM sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HFM sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HFM const_25 C2B C3B C4B NB 0.000 0.0 1 -HFM const_28 CAB C3B C4B CHC 0.000 0.0 1 -HFM sp2_sp2_97 C2B C3B CAB OAB 180.000 5.0 2 -HFM sp2_sp2_100 C4B C3B CAB HAB 180.000 5.0 2 -HFM sp2_sp2_101 C3B CAB OAB HOB 180.000 5.0 2 -HFM const_31 NC C1C C2C C3C 0.000 0.0 1 -HFM const_34 CHC C1C C2C CMC 0.000 0.0 1 -HFM const_35 C1C C2C C3C C4C 0.000 0.0 1 -HFM const_38 CMC C2C C3C CAC 0.000 0.0 1 -HFM sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -HFM const_39 C2C C3C C4C NC 0.000 0.0 1 -HFM const_42 CAC C3C C4C CHD 0.000 0.0 1 -HFM sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -HFM sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -HFM sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HFM sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HFM sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HFM sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HFM sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -HFM sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -HFM const_45 ND C1D C2D C3D 0.000 0.0 1 -HFM const_48 CHD C1D C2D CMD 0.000 0.0 1 -HFM const_49 C1D C2D C3D C4D 0.000 0.0 1 -HFM const_52 CMD C2D C3D CAD 0.000 0.0 1 -HFM sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -HFM const_53 C2D C3D C4D ND 0.000 0.0 1 -HFM const_56 CAD C3D C4D CHA 0.000 0.0 1 -HFM sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -HFM sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HFM sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -HFM sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HFM sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HFM sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HFM sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HFM const_89 C3A C4A NA C1A 0.000 0.0 1 -HFM const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HFM const_15 C2B C1B NB C4B 0.000 0.0 1 -HFM const_91 C3B C4B NB C1B 0.000 0.0 1 -HFM const_29 C2C C1C NC C4C 0.000 0.0 1 -HFM const_93 C3C C4C NC C1C 0.000 0.0 1 -HFM const_43 C2D C1D ND C4D 0.000 0.0 1 -HFM const_95 C3D C4D ND C1D 0.000 0.0 1 -HFM const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HFM const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HFM const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HFM const_10 CAA C2A C3A CMA 0.000 0.0 1 -HFM sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HFM sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HFM sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HFM const_0 CMA C3A C4A CHB 0.000 0.0 1 +HFM sp2_sp3_1 C2A C3A CMA HMA1 150.000 20.0 6 +HFM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HFM sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 +HFM const_1 CHB C1B C2B CMB 0.000 0.0 1 +HFM const_2 CMB C2B C3B CAB 0.000 0.0 1 +HFM sp2_sp3_3 C1B C2B CMB HMB1 150.000 20.0 6 +HFM sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +HFM sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HFM const_3 CAB C3B C4B CHC 0.000 0.0 1 +HFM sp2_sp2_5 C2B C3B CAB OAB 180.000 5.0 2 +HFM sp2_sp2_6 C3B CAB OAB HOB 180.000 5.0 2 +HFM const_4 CHC C1C C2C CMC 0.000 0.0 1 +HFM const_5 CMC C2C C3C CAC 0.000 0.0 1 +HFM sp2_sp3_4 C1C C2C CMC HMC1 150.000 20.0 6 +HFM const_6 CAC C3C C4C CHD 0.000 0.0 1 +HFM sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HFM sp2_sp2_8 NB C4B CHC C1C 0.000 5.0 2 +HFM sp2_sp2_9 NC C1C CHC C4B 0.000 5.0 2 +HFM sp2_sp2_10 C3C CAC CBC HBC1 180.000 5.0 2 +HFM const_7 CHD C1D C2D CMD 0.000 0.0 1 +HFM const_8 CMD C2D C3D CAD 0.000 0.0 1 +HFM sp2_sp3_5 C1D C2D CMD HMD1 150.000 20.0 6 +HFM const_9 CAD C3D C4D CHA 0.000 0.0 1 +HFM sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +HFM sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HFM sp2_sp3_7 O1D CGD CBD CAD 120.000 20.0 6 +HFM sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +HFM sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HFM const_10 CHB C4A NA C1A 180.000 0.0 1 +HFM const_11 CHA C1A NA C4A 180.000 0.0 1 +HFM const_12 CHB C1B NB C4B 180.000 0.0 1 +HFM const_13 CHC C4B NB C1B 180.000 0.0 1 +HFM const_14 CHC C1C NC C4C 180.000 0.0 1 +HFM const_15 CHD C4C NC C1C 180.000 0.0 1 +HFM const_16 CHD C1D ND C4D 180.000 0.0 1 +HFM const_17 CHA C4D ND C1D 180.000 0.0 1 +HFM const_18 CHA C1A C2A CAA 0.000 0.0 1 +HFM const_19 CAA C2A C3A CMA 0.000 0.0 1 +HFM sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HFM plan-14 FE 0.060 +HFM plan-14 NA 0.060 +HFM plan-14 C1A 0.060 +HFM plan-14 C4A 0.060 +HFM plan-15 FE 0.060 +HFM plan-15 NB 0.060 +HFM plan-15 C1B 0.060 +HFM plan-15 C4B 0.060 +HFM plan-16 FE 0.060 +HFM plan-16 NC 0.060 +HFM plan-16 C1C 0.060 +HFM plan-16 C4C 0.060 +HFM plan-17 FE 0.060 +HFM plan-17 ND 0.060 +HFM plan-17 C1D 0.060 +HFM plan-17 C4D 0.060 HFM plan-1 C1A 0.020 HFM plan-1 C2A 0.020 HFM plan-1 C3A 0.020 @@ -675,14 +675,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HFM acedrg 290 "dictionary generator" -HFM acedrg_database 12 "data source" -HFM rdkit 2019.09.1 "Chemoinformatics tool" -HFM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HFM servalcat 0.4.62 'optimization tool' +HFM acedrg 311 'dictionary generator' +HFM 'acedrg_database' 12 'data source' +HFM rdkit 2019.09.1 'Chemoinformatics tool' +HFM servalcat 0.4.93 'optimization tool' +HFM metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HFW.cif b/h/HFW.cif index e8d9af6615..06d0e92b5c 100644 --- a/h/HFW.cif +++ b/h/HFW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HFW HFW "Dawson-type polyoxometalate" NON-POLYMER 63 63 . data_comp_HFW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HFW W1 W1 W W 10.00 -22.041 19.877 -11.375 -HFW W10 W10 W W 10.00 -24.917 22.387 -5.465 -HFW W11 W11 W W 11.00 -22.640 24.586 -5.612 -HFW W12 W12 W W 11.00 -22.644 26.329 -7.555 -HFW W13 W13 W W 11.00 -24.733 26.057 -9.894 -HFW W14 W14 W W 11.00 -26.452 24.125 -9.901 -HFW W15 W15 W W 11.00 -27.456 25.132 -7.024 -HFW W16 W16 W W 11.00 -25.703 25.411 -5.066 -HFW W17 W17 W W 11.00 -25.703 27.036 -7.038 -HFW W2 W2 W W 10.00 -20.163 20.134 -9.490 -HFW W3 W3 W W 11.00 -24.400 20.076 -9.253 -HFW W4 W4 W W 11.00 -22.294 19.691 -6.765 -HFW W5 W5 W W 11.00 -20.480 22.540 -7.364 -HFW W6 W6 W W 11.00 -20.439 24.334 -9.282 -HFW W7 W7 W W 11.00 -22.573 24.088 -11.689 -HFW W8 W8 W W 11.00 -24.287 22.117 -11.682 -HFW W9 W9 W W 10.00 -26.532 22.108 -7.466 -HFW HF1 HF1 HF HF 8.00 -19.311 22.033 -12.284 -HFW P1 P1 P P 0 -22.278 22.050 -9.587 -HFW P2 P2 P P 0 -24.765 24.378 -7.555 -HFW O1 O1 O O -2 -22.449 18.520 -12.385 -HFW O1L O1L O O -2 -20.900 20.250 -12.637 -HFW O2 O2 O O -2 -20.791 18.937 -10.597 -HFW O2L O2L O O -2 -18.874 20.587 -10.567 -HFW O3 O3 O O -2 -19.003 18.979 -8.900 -HFW O3L O3L O O -2 -19.384 23.428 -10.326 -HFW O4 O4 O O -2 -23.305 19.271 -10.339 -HFW O4L O4L O O -2 -21.337 23.203 -12.530 -HFW O5 O5 O O -2 -21.192 19.438 -8.280 -HFW O6 O6 O O -2 -19.665 21.288 -8.273 -HFW O7 O7 O O -2 -23.175 20.890 -12.240 -HFW O8 O8 O O 0 -21.323 21.119 -10.365 -HFW O9 O9 O O -2 -24.990 20.939 -10.631 -HFW O10 O10 O O -2 -25.578 18.849 -9.621 -HFW O11 O11 O O -2 -23.974 19.006 -7.951 -HFW O12 O12 O O -2 -21.023 18.055 -5.812 -HFW O13 O13 O O -2 -21.526 21.357 -6.652 -HFW O14 O14 O O -2 -19.328 22.268 -6.088 -HFW O15 O15 O O -2 -19.475 23.859 -7.907 -HFW O16 O16 O O -2 -19.317 25.635 -9.560 -HFW O17 O17 O O -2 -21.311 24.771 -10.715 -HFW O18 O18 O O -2 -22.288 25.306 -12.899 -HFW O19 O19 O O -2 -23.761 23.388 -12.756 -HFW O20 O20 O O -2 -25.382 21.621 -12.940 -HFW O21 O21 O OP -1 -23.203 21.213 -8.672 -HFW O22 O22 O OP -1 -21.475 23.039 -8.710 -HFW O23 O23 O OP -1 -23.147 22.854 -10.582 -HFW O24 O24 O O -2 -25.639 20.844 -8.283 -HFW O25 O25 O O -2 -23.916 21.027 -5.886 -HFW O26 O26 O O -2 -21.351 23.587 -6.258 -HFW O27 O27 O O -2 -21.333 25.546 -8.399 -HFW O28 O28 O O -2 -23.669 25.273 -11.029 -HFW O29 O29 O O -2 -25.584 23.102 -11.031 -HFW O30 O30 O O -2 -26.872 22.666 -9.070 -HFW O31 O31 O O -2 -27.939 21.093 -7.600 -HFW O32 O32 O O -2 -26.355 21.478 -5.850 -HFW O33 O33 O O -2 -24.955 21.651 -3.889 -HFW O34 O34 O O -2 -23.392 23.117 -5.081 -HFW O35 O35 O O -2 -21.762 24.629 -4.110 -HFW O36 O36 O O -2 -21.890 26.114 -5.996 -HFW O37 O37 O O -2 -21.747 27.811 -7.722 -HFW O38 O38 O O -2 -23.231 26.532 -9.173 -HFW O39 O39 O O -2 -24.631 27.443 -10.942 -HFW O40 O40 O O -2 -26.163 25.601 -10.783 -HFW O41 O41 O O -2 -27.845 23.897 -10.918 -HFW O42 O42 O O 0 -25.013 22.911 -7.137 -HFW O43 O43 O OP -1 -23.305 24.746 -7.219 -HFW O44 O44 O OP -1 -24.961 24.524 -9.080 -HFW O45 O45 O OP -1 -25.736 25.308 -6.805 -HFW O46 O46 O O -2 -27.591 23.393 -6.942 -HFW O47 O47 O O -2 -25.740 23.713 -4.698 -HFW O48 O48 O O -2 -23.976 25.360 -4.790 -HFW O49 O49 O O -2 -23.981 27.296 -6.995 -HFW O50 O50 O O -2 -25.569 27.093 -8.772 -HFW O51 O51 O O -2 -27.518 24.897 -8.754 -HFW O52 O52 O O -2 -29.194 25.209 -6.992 -HFW O53 O53 O O -2 -27.428 25.246 -5.282 -HFW O54 O54 O O -2 -25.950 25.705 -3.369 -HFW O55 O55 O O -2 -25.774 27.137 -5.299 -HFW O56 O56 O O -2 -25.927 28.761 -7.064 -HFW O57 O57 O O -2 -27.431 26.865 -7.212 +HFW W1 W1 W W 10.00 -22.183 20.013 -11.300 +HFW HF1 HF1 HF HF 8.00 -19.487 22.160 -12.160 +HFW W2 W2 W W 10.00 -20.320 20.253 -9.283 +HFW W6 W6 W W 11.00 -20.547 24.456 -9.388 +HFW W3 W3 W W 11.00 -24.416 20.201 -9.244 +HFW W7 W7 W W 11.00 -22.591 24.196 -11.605 +HFW W4 W4 W W 11.00 -22.576 20.436 -7.249 +HFW W5 W5 W W 11.00 -20.537 22.609 -7.347 +HFW W8 W8 W W 11.00 -24.388 22.113 -11.533 +HFW W9 W9 W W 10.00 -26.426 22.058 -7.616 +HFW W10 W10 W W 10.00 -24.584 22.294 -5.617 +HFW W11 W11 W W 11.00 -22.560 24.486 -5.708 +HFW W12 W12 W W 11.00 -22.603 26.285 -7.758 +HFW W13 W13 W W 11.00 -24.602 26.031 -9.923 +HFW W14 W14 W W 11.00 -26.411 23.989 -9.892 +HFW W15 W15 W W 11.00 -27.317 24.906 -7.136 +HFW W16 W16 W W 11.00 -25.475 25.143 -5.132 +HFW W17 W17 W W 11.00 -25.498 26.928 -7.183 +HFW P1 P1 P P 0 -22.304 22.135 -9.560 +HFW P2 P2 P P 0 -24.675 24.326 -7.635 +HFW O1 O1 O O -1 -22.584 18.628 -12.275 +HFW O1L O1L O O -2 -21.044 20.297 -12.585 +HFW O2 O2 O O -2 -20.922 19.131 -10.476 +HFW O2L O2L O O -2 -18.981 20.565 -10.351 +HFW O3 O3 O O -1 -19.229 19.061 -8.638 +HFW O3L O3L O O -2 -19.268 23.582 -10.181 +HFW O4 O4 O O -2 -23.347 19.260 -10.246 +HFW O4L O4L O O -2 -21.588 23.293 -12.704 +HFW O5 O5 O O -2 -21.378 19.514 -8.114 +HFW O6 O6 O O -2 -19.580 21.428 -8.217 +HFW O7 O7 O O -2 -23.299 20.953 -12.265 +HFW O8 O8 O O 0 -21.361 21.197 -10.317 +HFW O9 O9 O O -2 -25.175 20.835 -10.667 +HFW O10 O10 O O -1 -25.422 18.816 -9.560 +HFW O11 O11 O O -2 -23.737 19.321 -7.907 +HFW O12 O12 O O -1 -22.191 19.230 -6.056 +HFW O13 O13 O O -2 -21.315 21.333 -6.470 +HFW O14 O14 O O -1 -19.262 22.370 -6.188 +HFW O15 O15 O O -2 -19.606 23.914 -8.026 +HFW O16 O16 O O -1 -19.356 25.684 -9.708 +HFW O17 O17 O O -2 -21.209 24.989 -10.905 +HFW O18 O18 O O -1 -22.314 25.311 -12.912 +HFW O19 O19 O O -2 -23.789 23.378 -12.568 +HFW O20 O20 O O -1 -25.392 21.580 -12.851 +HFW O21 O21 O OP -1 -23.210 21.307 -8.628 +HFW O22 O22 O OP -1 -21.480 23.131 -8.719 +HFW O23 O23 O OP -1 -23.178 22.913 -10.564 +HFW O24 O24 O O -2 -25.779 20.525 -8.182 +HFW O25 O25 O O -2 -23.787 20.781 -6.021 +HFW O26 O26 O O -2 -20.987 23.821 -6.148 +HFW O27 O27 O O -2 -21.030 25.794 -8.356 +HFW O28 O28 O O -2 -23.812 25.438 -11.372 +HFW O29 O29 O O -2 -25.758 23.205 -11.330 +HFW O30 O30 O O -2 -26.991 22.513 -9.191 +HFW O31 O31 O O -1 -27.872 21.090 -7.577 +HFW O32 O32 O O -2 -26.083 21.500 -6.004 +HFW O33 O33 O O -1 -24.637 21.505 -4.067 +HFW O34 O34 O O -2 -23.132 23.011 -4.998 +HFW O35 O35 O O -1 -21.724 24.671 -4.193 +HFW O36 O36 O O -2 -21.936 26.043 -6.169 +HFW O37 O37 O O -1 -21.795 27.825 -7.812 +HFW O38 O38 O O -2 -23.078 26.649 -9.382 +HFW O39 O39 O O -1 -24.657 27.460 -10.914 +HFW O40 O40 O O -2 -26.084 25.510 -10.672 +HFW O41 O41 O O -1 -27.856 23.880 -10.855 +HFW O42 O42 O O 0 -24.925 22.861 -7.232 +HFW O43 O43 O OP -1 -23.222 24.716 -7.307 +HFW O44 O44 O OP -1 -24.917 24.498 -9.147 +HFW O45 O45 O OP -1 -25.631 25.226 -6.861 +HFW O46 O46 O O -2 -27.523 23.196 -6.877 +HFW O47 O47 O O -2 -25.546 23.449 -4.732 +HFW O48 O48 O O -2 -23.773 25.376 -4.818 +HFW O49 O49 O O -2 -23.808 27.310 -7.022 +HFW O50 O50 O O -2 -25.559 27.085 -8.915 +HFW O51 O51 O O -2 -27.506 24.893 -8.872 +HFW O52 O52 O O -1 -29.052 25.010 -7.048 +HFW O53 O53 O O -2 -27.196 25.098 -5.408 +HFW O54 O54 O O -1 -25.730 25.435 -3.436 +HFW O55 O55 O O -2 -25.595 26.852 -5.446 +HFW O56 O56 O O -1 -25.776 28.644 -7.129 +HFW O57 O57 O O -2 -27.215 26.643 -7.217 loop_ _chem_comp_acedrg.comp_id @@ -181,112 +180,112 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HFW O1 W1 DOUB n 1.74 0.03 1.74 0.03 -HFW O1L W1 SING n 1.74 0.03 1.74 0.03 -HFW O1L HF1 SING n 2.53 0.2 2.53 0.2 -HFW O2 W1 SING n 1.74 0.03 1.74 0.03 -HFW O2 W2 SING n 1.74 0.03 1.74 0.03 -HFW O2L W2 SING n 1.74 0.03 1.74 0.03 -HFW O2L HF1 SING n 2.53 0.2 2.53 0.2 -HFW O3 W2 DOUB n 1.74 0.03 1.74 0.03 -HFW O3L W6 SING n 1.74 0.03 1.74 0.03 -HFW O3L HF1 SING n 2.53 0.2 2.53 0.2 -HFW O4 W1 SING n 1.74 0.03 1.74 0.03 -HFW O4 W3 SING n 1.74 0.03 1.74 0.03 -HFW O4L W7 SING n 1.74 0.03 1.74 0.03 -HFW O4L HF1 SING n 2.53 0.2 2.53 0.2 -HFW O5 W2 SING n 1.74 0.03 1.74 0.03 -HFW O5 W4 SING n 2.28 0.2 2.28 0.2 -HFW O6 W2 SING n 1.74 0.03 1.74 0.03 -HFW O6 W5 SING n 1.74 0.03 1.74 0.03 -HFW O7 W1 SING n 1.74 0.03 1.74 0.03 -HFW O7 W8 SING n 1.74 0.03 1.74 0.03 -HFW O8 W1 SING n 1.74 0.03 1.74 0.03 -HFW O8 W2 SING n 1.74 0.03 1.74 0.03 -HFW O9 W3 SING n 1.74 0.03 1.74 0.03 -HFW O9 W8 SING n 1.74 0.03 1.74 0.03 -HFW O10 W3 DOUB n 1.74 0.03 1.74 0.03 -HFW O11 W3 SING n 1.74 0.03 1.74 0.03 -HFW O11 W4 SING n 2.28 0.2 2.28 0.2 -HFW O12 W4 DOUB n 2.28 0.2 2.28 0.2 -HFW O13 W4 SING n 2.28 0.2 2.28 0.2 -HFW O13 W5 SING n 1.74 0.03 1.74 0.03 -HFW O14 W5 DOUB n 1.74 0.03 1.74 0.03 -HFW O15 W5 SING n 1.74 0.03 1.74 0.03 -HFW O15 W6 SING n 1.74 0.03 1.74 0.03 -HFW O16 W6 DOUB n 1.74 0.03 1.74 0.03 -HFW O17 W6 SING n 1.74 0.03 1.74 0.03 -HFW O17 W7 SING n 1.74 0.03 1.74 0.03 -HFW O18 W7 DOUB n 1.74 0.03 1.74 0.03 -HFW O19 W7 SING n 1.74 0.03 1.74 0.03 -HFW O19 W8 SING n 1.74 0.03 1.74 0.03 -HFW O20 W8 DOUB n 1.74 0.03 1.74 0.03 -HFW O21 W3 SING n 1.74 0.03 1.74 0.03 -HFW O21 W4 SING n 2.28 0.2 2.28 0.2 -HFW O22 W5 SING n 1.74 0.03 1.74 0.03 -HFW O22 W6 SING n 1.74 0.03 1.74 0.03 -HFW O23 W7 SING n 1.74 0.03 1.74 0.03 -HFW O23 W8 SING n 1.74 0.03 1.74 0.03 -HFW O24 W3 SING n 1.74 0.03 1.74 0.03 -HFW O24 W9 SING n 1.74 0.03 1.74 0.03 -HFW O25 W10 SING n 1.74 0.03 1.74 0.03 -HFW O25 W4 SING n 2.28 0.2 2.28 0.2 -HFW O26 W11 SING n 1.74 0.03 1.74 0.03 -HFW O26 W5 SING n 1.74 0.03 1.74 0.03 -HFW O27 W12 SING n 1.74 0.03 1.74 0.03 -HFW O27 W6 SING n 1.74 0.03 1.74 0.03 -HFW O28 W13 SING n 1.74 0.03 1.74 0.03 -HFW O28 W7 SING n 1.74 0.03 1.74 0.03 -HFW O29 W14 SING n 1.74 0.03 1.74 0.03 -HFW O29 W8 SING n 1.74 0.03 1.74 0.03 -HFW O30 W14 SING n 1.74 0.03 1.74 0.03 -HFW O30 W9 SING n 1.74 0.03 1.74 0.03 -HFW O31 W9 DOUB n 1.74 0.03 1.74 0.03 -HFW O32 W10 SING n 1.74 0.03 1.74 0.03 -HFW O32 W9 SING n 1.74 0.03 1.74 0.03 -HFW O33 W10 DOUB n 1.74 0.03 1.74 0.03 -HFW O34 W10 SING n 1.74 0.03 1.74 0.03 -HFW O34 W11 SING n 1.74 0.03 1.74 0.03 -HFW O35 W11 DOUB n 1.74 0.03 1.74 0.03 -HFW O36 W11 SING n 1.74 0.03 1.74 0.03 -HFW O36 W12 SING n 1.74 0.03 1.74 0.03 -HFW O37 W12 DOUB n 1.74 0.03 1.74 0.03 -HFW O38 W12 SING n 1.74 0.03 1.74 0.03 -HFW O38 W13 SING n 1.74 0.03 1.74 0.03 -HFW O39 W13 DOUB n 1.74 0.03 1.74 0.03 -HFW O40 W13 SING n 1.74 0.03 1.74 0.03 -HFW O40 W14 SING n 1.74 0.03 1.74 0.03 -HFW O41 W14 DOUB n 1.74 0.03 1.74 0.03 -HFW O42 W10 SING n 1.74 0.03 1.74 0.03 -HFW O42 W9 SING n 1.74 0.03 1.74 0.03 -HFW O43 W11 SING n 1.74 0.03 1.74 0.03 -HFW O43 W12 SING n 1.74 0.03 1.74 0.03 -HFW O44 W13 SING n 1.74 0.03 1.74 0.03 -HFW O44 W14 SING n 1.74 0.03 1.74 0.03 -HFW O45 W15 SING n 1.74 0.03 1.74 0.03 -HFW O45 W16 SING n 1.74 0.03 1.74 0.03 -HFW O45 W17 SING n 1.74 0.03 1.74 0.03 -HFW O46 W15 SING n 1.74 0.03 1.74 0.03 -HFW O46 W9 SING n 1.74 0.03 1.74 0.03 -HFW O47 W10 SING n 1.74 0.03 1.74 0.03 -HFW O47 W16 SING n 1.74 0.03 1.74 0.03 -HFW O48 W11 SING n 1.74 0.03 1.74 0.03 -HFW O48 W16 SING n 1.74 0.03 1.74 0.03 -HFW O49 W12 SING n 1.74 0.03 1.74 0.03 -HFW O49 W17 SING n 1.74 0.03 1.74 0.03 -HFW O50 W13 SING n 1.74 0.03 1.74 0.03 -HFW O50 W17 SING n 1.74 0.03 1.74 0.03 -HFW O51 W14 SING n 1.74 0.03 1.74 0.03 -HFW O51 W15 SING n 1.74 0.03 1.74 0.03 -HFW O52 W15 DOUB n 1.74 0.03 1.74 0.03 -HFW O53 W15 SING n 1.74 0.03 1.74 0.03 -HFW O53 W16 SING n 1.74 0.03 1.74 0.03 -HFW O54 W16 DOUB n 1.74 0.03 1.74 0.03 -HFW O55 W16 SING n 1.74 0.03 1.74 0.03 -HFW O55 W17 SING n 1.74 0.03 1.74 0.03 -HFW O56 W17 DOUB n 1.74 0.03 1.74 0.03 -HFW O57 W15 SING n 1.74 0.03 1.74 0.03 -HFW O57 W17 SING n 1.74 0.03 1.74 0.03 +HFW O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O1L W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O1L HF1 SINGLE n 2.53 0.2 2.53 0.2 +HFW O2 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O2 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O2L W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O2L HF1 SINGLE n 2.53 0.2 2.53 0.2 +HFW O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O3L W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O3L HF1 SINGLE n 2.53 0.2 2.53 0.2 +HFW O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O4 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O4L W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O4L HF1 SINGLE n 2.53 0.2 2.53 0.2 +HFW O5 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O5 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O6 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O6 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O7 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O7 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O8 W1 SINGLE n 1.74 0.03 1.74 0.03 +HFW O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +HFW O9 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O9 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O10 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +HFW O11 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O12 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O13 W4 SINGLE n 1.74 0.03 1.74 0.03 +HFW O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O14 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +HFW O15 W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O16 W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O17 W6 SINGLE n 1.74 0.03 1.74 0.03 +HFW O17 W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O18 W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O19 W7 SINGLE n 1.74 0.03 1.74 0.03 +HFW O19 W8 SINGLE n 1.74 0.03 1.74 0.03 +HFW O20 W8 SINGLE n 1.74 0.03 1.74 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+HFW O34 W10 O42 89.68 7.0 +HFW O34 W10 O47 89.68 7.0 +HFW O42 W10 O47 89.68 7.0 +HFW O26 W11 O34 89.68 7.0 +HFW O26 W11 O35 89.68 7.0 +HFW O26 W11 O36 89.68 7.0 +HFW O26 W11 O43 89.68 7.0 +HFW O26 W11 O48 168.94 8.32 +HFW O34 W11 O35 89.68 7.0 +HFW O34 W11 O36 168.94 8.32 +HFW O34 W11 O43 89.68 7.0 +HFW O34 W11 O48 89.68 7.0 +HFW O35 W11 O36 89.68 7.0 +HFW O35 W11 O43 168.32 7.43 +HFW O35 W11 O48 89.68 7.0 +HFW O36 W11 O43 89.68 7.0 +HFW O36 W11 O48 89.68 7.0 +HFW O43 W11 O48 89.68 7.0 +HFW O27 W12 O36 89.68 7.0 +HFW O27 W12 O37 89.68 7.0 +HFW O27 W12 O38 89.68 7.0 +HFW O27 W12 O43 89.68 7.0 +HFW O27 W12 O49 168.94 8.32 +HFW O36 W12 O37 89.68 7.0 +HFW O36 W12 O38 168.94 8.32 +HFW O36 W12 O43 89.68 7.0 +HFW O36 W12 O49 89.68 7.0 +HFW O37 W12 O38 89.68 7.0 +HFW O37 W12 O43 168.32 7.43 +HFW O37 W12 O49 89.68 7.0 +HFW O38 W12 O43 89.68 7.0 +HFW O38 W12 O49 89.68 7.0 +HFW O43 W12 O49 89.68 7.0 +HFW O28 W13 O38 89.68 7.0 +HFW O28 W13 O39 89.68 7.0 +HFW O28 W13 O40 89.68 7.0 +HFW O28 W13 O44 89.68 7.0 +HFW O28 W13 O50 168.94 8.32 +HFW O38 W13 O39 89.68 7.0 +HFW O38 W13 O40 168.94 8.32 +HFW O38 W13 O44 89.68 7.0 +HFW O38 W13 O50 89.68 7.0 +HFW O39 W13 O40 89.68 7.0 +HFW O39 W13 O44 168.32 7.43 +HFW O39 W13 O50 89.68 7.0 +HFW O40 W13 O44 89.68 7.0 +HFW O40 W13 O50 89.68 7.0 +HFW O44 W13 O50 89.68 7.0 +HFW O29 W14 O30 89.68 7.0 +HFW O29 W14 O40 89.68 7.0 +HFW O29 W14 O41 89.68 7.0 +HFW O29 W14 O44 89.68 7.0 +HFW O29 W14 O51 168.94 8.32 +HFW O30 W14 O40 168.94 8.32 +HFW O30 W14 O41 89.68 7.0 +HFW O30 W14 O44 89.68 7.0 +HFW O30 W14 O51 89.68 7.0 +HFW O40 W14 O41 89.68 7.0 +HFW O40 W14 O44 89.68 7.0 +HFW O40 W14 O51 89.68 7.0 +HFW O41 W14 O44 168.32 7.43 +HFW O41 W14 O51 89.68 7.0 +HFW O44 W14 O51 89.68 7.0 +HFW O45 W15 O46 89.68 7.0 +HFW O45 W15 O51 89.68 7.0 +HFW O45 W15 O52 168.94 8.32 +HFW O45 W15 O53 89.68 7.0 +HFW O45 W15 O57 89.68 7.0 +HFW O46 W15 O51 89.68 7.0 +HFW O46 W15 O52 89.68 7.0 +HFW O46 W15 O53 89.68 7.0 +HFW O46 W15 O57 168.94 8.32 +HFW O51 W15 O52 89.68 7.0 +HFW O51 W15 O53 168.32 7.43 +HFW O51 W15 O57 89.68 7.0 +HFW O52 W15 O53 89.68 7.0 +HFW O52 W15 O57 89.68 7.0 +HFW O53 W15 O57 89.68 7.0 +HFW O45 W16 O47 89.68 7.0 +HFW O45 W16 O48 89.68 7.0 +HFW O45 W16 O53 89.68 7.0 +HFW O45 W16 O54 168.94 8.32 +HFW O45 W16 O55 89.68 7.0 +HFW O47 W16 O48 89.68 7.0 +HFW O47 W16 O53 89.68 7.0 +HFW O47 W16 O54 89.68 7.0 +HFW O47 W16 O55 168.94 8.32 +HFW O48 W16 O53 168.32 7.43 +HFW O48 W16 O54 89.68 7.0 +HFW O48 W16 O55 89.68 7.0 +HFW O53 W16 O54 89.68 7.0 +HFW O53 W16 O55 89.68 7.0 +HFW O54 W16 O55 89.68 7.0 +HFW O45 W17 O49 89.68 7.0 +HFW O45 W17 O50 89.68 7.0 +HFW O45 W17 O55 89.68 7.0 +HFW O45 W17 O56 168.94 8.32 +HFW O45 W17 O57 89.68 7.0 +HFW O49 W17 O50 89.68 7.0 +HFW O49 W17 O55 89.68 7.0 +HFW O49 W17 O56 89.68 7.0 +HFW O49 W17 O57 168.94 8.32 +HFW O50 W17 O55 168.32 7.43 +HFW O50 W17 O56 89.68 7.0 +HFW O50 W17 O57 89.68 7.0 +HFW O55 W17 O56 89.68 7.0 +HFW O55 W17 O57 89.68 7.0 +HFW O56 W17 O57 89.68 7.0 +HFW O2 W2 O2L 89.68 7.0 +HFW O2 W2 O3 89.68 7.0 +HFW O2 W2 O5 89.68 7.0 +HFW O2 W2 O6 168.94 8.32 +HFW O2 W2 O8 89.68 7.0 +HFW O2L W2 O3 89.68 7.0 +HFW O2L W2 O5 168.94 8.32 +HFW O2L W2 O6 89.68 7.0 +HFW O2L W2 O8 89.68 7.0 +HFW O3 W2 O5 89.68 7.0 +HFW O3 W2 O6 89.68 7.0 +HFW O3 W2 O8 168.32 7.43 +HFW O5 W2 O6 89.68 7.0 +HFW O5 W2 O8 89.68 7.0 +HFW O6 W2 O8 89.68 7.0 +HFW O4 W3 O9 89.68 7.0 +HFW O4 W3 O10 89.68 7.0 +HFW O4 W3 O11 89.68 7.0 +HFW O4 W3 O21 89.68 7.0 +HFW O4 W3 O24 168.94 8.32 +HFW O9 W3 O10 89.68 7.0 +HFW O9 W3 O11 168.94 8.32 +HFW O9 W3 O21 89.68 7.0 +HFW O9 W3 O24 89.68 7.0 +HFW O10 W3 O11 89.68 7.0 +HFW O10 W3 O21 168.32 7.43 +HFW O10 W3 O24 89.68 7.0 +HFW O11 W3 O21 89.68 7.0 +HFW O11 W3 O24 89.68 7.0 +HFW O21 W3 O24 89.68 7.0 +HFW O5 W4 O11 89.68 7.0 +HFW O5 W4 O12 89.68 7.0 +HFW O5 W4 O13 89.68 7.0 +HFW O5 W4 O21 89.68 7.0 +HFW O5 W4 O25 168.94 8.32 +HFW O11 W4 O12 89.68 7.0 +HFW O11 W4 O13 168.94 8.32 +HFW O11 W4 O21 89.68 7.0 +HFW O11 W4 O25 89.68 7.0 +HFW O12 W4 O13 89.68 7.0 +HFW O12 W4 O21 168.32 7.43 +HFW O12 W4 O25 89.68 7.0 +HFW O13 W4 O21 89.68 7.0 +HFW O13 W4 O25 89.68 7.0 +HFW O21 W4 O25 89.68 7.0 +HFW O6 W5 O13 89.68 7.0 +HFW O6 W5 O14 89.68 7.0 +HFW O6 W5 O15 89.68 7.0 +HFW O6 W5 O22 89.68 7.0 +HFW O6 W5 O26 168.94 8.32 +HFW O13 W5 O14 89.68 7.0 +HFW O13 W5 O15 168.94 8.32 +HFW O13 W5 O22 89.68 7.0 +HFW O13 W5 O26 89.68 7.0 +HFW O14 W5 O15 89.68 7.0 +HFW O14 W5 O22 168.32 7.43 +HFW O14 W5 O26 89.68 7.0 +HFW O15 W5 O22 89.68 7.0 +HFW O15 W5 O26 89.68 7.0 +HFW O22 W5 O26 89.68 7.0 +HFW O3L W6 O15 89.68 7.0 +HFW O3L W6 O16 89.68 7.0 +HFW O3L W6 O17 89.68 7.0 +HFW O3L W6 O22 89.68 7.0 +HFW O3L W6 O27 168.94 8.32 +HFW O15 W6 O16 89.68 7.0 +HFW O15 W6 O17 168.94 8.32 +HFW O15 W6 O22 89.68 7.0 +HFW O15 W6 O27 89.68 7.0 +HFW O16 W6 O17 89.68 7.0 +HFW O16 W6 O22 168.32 7.43 +HFW O16 W6 O27 89.68 7.0 +HFW O17 W6 O22 89.68 7.0 +HFW O17 W6 O27 89.68 7.0 +HFW O22 W6 O27 89.68 7.0 +HFW O4L W7 O17 89.68 7.0 +HFW O4L W7 O18 89.68 7.0 +HFW O4L W7 O19 89.68 7.0 +HFW O4L W7 O23 89.68 7.0 +HFW O4L W7 O28 168.94 8.32 +HFW O17 W7 O18 89.68 7.0 +HFW O17 W7 O19 168.94 8.32 +HFW O17 W7 O23 89.68 7.0 +HFW O17 W7 O28 89.68 7.0 +HFW O18 W7 O19 89.68 7.0 +HFW O18 W7 O23 168.32 7.43 +HFW O18 W7 O28 89.68 7.0 +HFW O19 W7 O23 89.68 7.0 +HFW O19 W7 O28 89.68 7.0 +HFW O23 W7 O28 89.68 7.0 +HFW O7 W8 O9 89.68 7.0 +HFW O7 W8 O19 89.68 7.0 +HFW O7 W8 O20 89.68 7.0 +HFW O7 W8 O23 89.68 7.0 +HFW O7 W8 O29 168.94 8.32 +HFW O9 W8 O19 168.94 8.32 +HFW O9 W8 O20 89.68 7.0 +HFW O9 W8 O23 89.68 7.0 +HFW O9 W8 O29 89.68 7.0 +HFW O19 W8 O20 89.68 7.0 +HFW O19 W8 O23 89.68 7.0 +HFW O19 W8 O29 89.68 7.0 +HFW O20 W8 O23 168.32 7.43 +HFW O20 W8 O29 89.68 7.0 +HFW O23 W8 O29 89.68 7.0 +HFW O24 W9 O30 89.68 7.0 +HFW O24 W9 O31 89.68 7.0 +HFW O24 W9 O32 89.68 7.0 +HFW O24 W9 O42 89.68 7.0 +HFW O24 W9 O46 168.94 8.32 +HFW O30 W9 O31 89.68 7.0 +HFW O30 W9 O32 168.94 8.32 +HFW O30 W9 O42 89.68 7.0 +HFW O30 W9 O46 89.68 7.0 +HFW O31 W9 O32 89.68 7.0 +HFW O31 W9 O42 168.32 7.43 +HFW O31 W9 O46 89.68 7.0 +HFW O32 W9 O42 89.68 7.0 +HFW O32 W9 O46 89.68 7.0 +HFW O42 W9 O46 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -595,14 +655,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HFW acedrg 290 "dictionary generator" -HFW acedrg_database 12 "data source" -HFW rdkit 2019.09.1 "Chemoinformatics tool" -HFW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HFW servalcat 0.4.62 'optimization tool' +HFW acedrg 311 'dictionary generator' +HFW 'acedrg_database' 12 'data source' +HFW rdkit 2019.09.1 'Chemoinformatics tool' +HFW servalcat 0.4.93 'optimization tool' +HFW metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HG2.cif b/h/HG2.cif index 31894eac36..cf89d95b4f 100644 --- a/h/HG2.cif +++ b/h/HG2.cif @@ -13,15 +13,16 @@ data_comp_HG2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HG2 HG HG HG 0.00 44.435 10.069 -1.913 -HG2 BR1 BR BR -1.00 46.338 9.315 -0.261 -HG2 BR2 BR BR -1.00 44.021 12.549 -1.140 +HG2 HG HG HG HG 0.00 44.435 10.069 -1.913 +HG2 BR1 BR1 BR BR -1 46.338 9.315 -0.261 +HG2 BR2 BR2 BR BR -1 44.021 12.549 -1.141 loop_ _chem_comp_bond.comp_id @@ -40,11 +41,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HG2 acedrg 302 'dictionary generator' +HG2 acedrg 311 'dictionary generator' HG2 'acedrg_database' 12 'data source' HG2 rdkit 2019.09.1 'Chemoinformatics tool' -HG2 servalcat 0.4.92 'optimization tool' -HG2 metalCoord 0.1.51 'metal coordination analysis' +HG2 metalCoord 0.1.63 'metal coordination analysis' +HG2 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -53,4 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HG2 BR1 HG BR2 101.535 5.0 +HG2 BR1 HG BR2 101.54 5.0 diff --git a/h/HGB.cif b/h/HGB.cif index 219b8c2819..29d9531314 100644 --- a/h/HGB.cif +++ b/h/HGB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HGB HGB "4-(HYDROXYMERCURY)BENZOIC ACID" NON-POLYMER 15 10 . data_comp_HGB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,22 +20,22 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGB HG HG HG HG 2.00 -1.929 9.446 20.150 -HGB C1 C1 C C 0 -0.987 10.966 26.276 -HGB C3 C3 C CR16 0 -2.091 9.748 24.309 -HGB C5 C5 C CR16 0 -2.214 9.488 22.948 -HGB C7 C7 C CSP -1 -1.398 10.134 22.040 -HGB C6 C6 C CR16 0 -0.451 11.043 22.471 -HGB C4 C4 C CR16 0 -0.311 11.317 23.828 -HGB O1 O1 O OC -1 -0.122 11.793 26.639 -HGB O2 O2 O O 0 -1.739 10.367 27.076 -HGB O3 O3 O OC -1 -2.437 8.789 18.330 -HGB C2 C2 C CR6 0 -1.131 10.674 24.789 -HGB HC3 HC3 H H 0 -2.661 9.294 24.913 -HGB HC5 HC5 H H 0 -2.858 8.870 22.655 -HGB HC6 HC6 H H 0 0.104 11.482 21.855 -HGB HC4 HC4 H H 0 0.344 11.943 24.101 -HGB HO31 HO31 H H 0 -3.446 8.805 18.235 +HGB HG HG HG HG 2.00 0.023 0.077 1.584 +HGB C1 C1 C C 0 -0.035 -0.019 -4.807 +HGB C3 C3 C CR16 0 -1.215 0.011 -2.564 +HGB C5 C5 C CR16 0 -1.199 0.032 -1.183 +HGB C7 C7 C CR6 -1 0.004 0.046 -0.496 +HGB C6 C6 C CR16 0 1.195 0.039 -1.205 +HGB C4 C4 C CR16 0 1.185 0.018 -2.586 +HGB O1 O1 O OC -1 1.058 -0.025 -5.431 +HGB O2 O2 O O 0 -1.140 -0.031 -5.411 +HGB O3 O3 O O -1 0.043 0.108 3.673 +HGB C2 C2 C CR6 0 -0.021 0.004 -3.282 +HGB HC3 HC3 H H 0 -2.036 0.002 -3.023 +HGB HC5 HC5 H H 0 -2.017 0.037 -0.715 +HGB HC6 HC6 H H 0 2.022 0.048 -0.752 +HGB HC4 HC4 H H 0 1.998 0.013 -3.060 +HGB HO31 HO31 H H 0 -0.771 0.122 3.969 loop_ _chem_comp_tree.comp_id @@ -66,20 +65,20 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -HGB C1 C(C[6]C[6]2)(O)2 -HGB C3 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} -HGB C5 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} -HGB C7 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -HGB C6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} -HGB C4 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} -HGB O1 O(CC[6]O) -HGB O2 O(CC[6]O) +HGB C1 C(C[6a]C[6a]2)(O)2 +HGB C3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +HGB C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +HGB C7 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +HGB C6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +HGB C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +HGB O1 O(CC[6a]O) +HGB O2 O(CC[6a]O) HGB O3 O(H) -HGB C2 C[6](C[6]C[6]H)2(COO){1|C<2>,2|H<1>} -HGB HC3 H(C[6]C[6]2) -HGB HC5 H(C[6]C[6]2) -HGB HC6 H(C[6]C[6]2) -HGB HC4 H(C[6]C[6]2) +HGB C2 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|H<1>} +HGB HC3 H(C[6a]C[6a]2) +HGB HC5 H(C[6a]C[6a]2) +HGB HC6 H(C[6a]C[6a]2) +HGB HC4 H(C[6a]C[6a]2) HGB HO31 H(O) loop_ @@ -92,22 +91,22 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGB C7 HG SING n 2.08 0.03 2.08 0.03 -HGB HG O3 SING n 2.0 0.01 2.0 0.01 -HGB C1 O1 SINGLE n 1.247 0.0168 1.247 0.0168 -HGB C1 O2 DOUBLE n 1.247 0.0168 1.247 0.0168 -HGB C1 C2 SINGLE n 1.510 0.0127 1.510 0.0127 -HGB C3 C5 DOUBLE n 1.377 0.0182 1.377 0.0182 -HGB C3 C2 SINGLE n 1.390 0.0184 1.390 0.0184 -HGB C5 C7 SINGLE n 1.376 0.0116 1.376 0.0116 -HGB C7 C6 DOUBLE n 1.376 0.0116 1.376 0.0116 -HGB C6 C4 SINGLE n 1.377 0.0182 1.377 0.0182 -HGB C4 C2 DOUBLE n 1.390 0.0184 1.390 0.0184 -HGB C3 HC3 SINGLE n 1.085 0.0150 0.947 0.0200 -HGB C5 HC5 SINGLE n 1.085 0.0150 0.939 0.0200 -HGB C6 HC6 SINGLE n 1.085 0.0150 0.939 0.0200 -HGB C4 HC4 SINGLE n 1.085 0.0150 0.947 0.0200 -HGB O3 HO31 SINGLE n 0.966 0.0059 1.014 0.0200 +HGB C7 HG SINGLE n 2.08 0.03 2.08 0.03 +HGB HG O3 SINGLE n 2.09 0.04 2.09 0.04 +HGB C1 O1 SINGLE n 1.255 0.0175 1.255 0.0175 +HGB C1 O2 DOUBLE n 1.255 0.0175 1.255 0.0175 +HGB C1 C2 SINGLE n 1.508 0.0147 1.508 0.0147 +HGB C3 C5 DOUBLE y 1.381 0.0106 1.381 0.0106 +HGB C3 C2 SINGLE y 1.388 0.0111 1.388 0.0111 +HGB C5 C7 SINGLE y 1.391 0.0200 1.391 0.0200 +HGB C7 C6 DOUBLE y 1.391 0.0200 1.391 0.0200 +HGB C6 C4 SINGLE y 1.381 0.0106 1.381 0.0106 +HGB C4 C2 DOUBLE y 1.388 0.0111 1.388 0.0111 +HGB C3 HC3 SINGLE n 1.085 0.0150 0.942 0.0169 +HGB C5 HC5 SINGLE n 1.085 0.0150 0.943 0.0200 +HGB C6 HC6 SINGLE n 1.085 0.0150 0.943 0.0200 +HGB C4 HC4 SINGLE n 1.085 0.0150 0.942 0.0169 +HGB O3 HO31 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -116,27 +115,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGB HG O3 HO31 109.47 5.0 -HGB C7 HG O3 180.00 5.0 -HGB O1 C1 O2 125.677 2.04 -HGB O1 C1 C2 117.162 3.00 -HGB O2 C1 C2 117.162 3.00 -HGB C5 C3 C2 120.564 1.74 -HGB C5 C3 HC3 119.418 3.00 -HGB C2 C3 HC3 120.018 1.50 -HGB C3 C5 C7 120.427 2.99 -HGB C3 C5 HC5 119.156 3.00 -HGB C7 C5 HC5 120.416 3.00 -HGB C5 C7 C6 119.635 3.00 -HGB C7 C6 C4 120.427 2.99 -HGB C7 C6 HC6 120.416 3.00 -HGB C4 C6 HC6 119.156 3.00 -HGB C6 C4 C2 120.564 1.74 -HGB C6 C4 HC4 119.418 3.00 -HGB C2 C4 HC4 120.018 1.50 -HGB C1 C2 C3 120.809 2.27 -HGB C1 C2 C4 120.809 2.27 -HGB C3 C2 C4 118.382 2.26 +HGB HG C7 C5 119.8730 5.0 +HGB HG C7 C6 119.8730 5.0 +HGB HG O3 HO31 109.47 5.0 +HGB O1 C1 O2 124.364 2.43 +HGB O1 C1 C2 117.818 1.93 +HGB O2 C1 C2 117.818 1.93 +HGB C5 C3 C2 119.857 1.50 +HGB C5 C3 HC3 120.449 1.50 +HGB C2 C3 HC3 119.694 1.50 +HGB C3 C5 C7 120.254 1.50 +HGB C3 C5 HC5 119.175 1.50 +HGB C7 C5 HC5 120.571 1.50 +HGB C5 C7 C6 120.254 3.00 +HGB C7 C6 C4 120.254 1.50 +HGB C7 C6 HC6 120.571 1.50 +HGB C4 C6 HC6 119.175 1.50 +HGB C6 C4 C2 119.857 1.50 +HGB C6 C4 HC4 120.449 1.50 +HGB C2 C4 HC4 119.694 1.50 +HGB C1 C2 C3 120.239 1.50 +HGB C1 C2 C4 120.239 1.50 +HGB C3 C2 C4 119.522 1.50 +HGB C7 HG O3 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -148,68 +149,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HGB sp2_sp2_13 O1 C1 C2 C3 180.000 5.0 2 -HGB sp2_sp2_16 O2 C1 C2 C4 180.000 5.0 2 -HGB sp2_sp2_1 C2 C3 C5 C7 0.000 5.0 1 -HGB sp2_sp2_4 HC3 C3 C5 HC5 0.000 5.0 1 -HGB sp2_sp2_17 C4 C2 C3 C5 0.000 5.0 1 -HGB sp2_sp2_20 C1 C2 C3 HC3 0.000 5.0 1 -HGB other_tor_1 C6 C7 C5 C3 0.000 20.0 1 -HGB other_tor_3 C5 C7 C6 C4 0.000 20.0 1 -HGB sp2_sp2_5 C2 C4 C6 C7 0.000 5.0 1 -HGB sp2_sp2_8 HC4 C4 C6 HC6 0.000 5.0 1 -HGB sp2_sp2_9 C3 C2 C4 C6 0.000 5.0 1 -HGB sp2_sp2_12 C1 C2 C4 HC4 0.000 5.0 1 +HGB sp2_sp2_1 O1 C1 C2 C3 180.000 5.0 2 +HGB const_0 C2 C3 C5 C7 0.000 0.0 1 +HGB const_1 C1 C2 C3 C5 180.000 0.0 1 +HGB const_2 C3 C5 C7 C6 0.000 0.0 1 +HGB const_3 C4 C6 C7 C5 0.000 0.0 1 +HGB const_4 C2 C4 C6 C7 0.000 0.0 1 +HGB const_5 C1 C2 C4 C6 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HGB plan-3 HG 0.060 +HGB plan-3 C7 0.060 +HGB plan-3 C5 0.060 +HGB plan-3 C6 0.060 HGB plan-1 C1 0.020 HGB plan-1 C2 0.020 -HGB plan-1 O1 0.020 -HGB plan-1 O2 0.020 +HGB plan-1 C3 0.020 +HGB plan-1 C4 0.020 +HGB plan-1 C5 0.020 +HGB plan-1 C6 0.020 +HGB plan-1 C7 0.020 +HGB plan-1 HC3 0.020 +HGB plan-1 HC4 0.020 +HGB plan-1 HC5 0.020 +HGB plan-1 HC6 0.020 +HGB plan-2 C1 0.020 HGB plan-2 C2 0.020 -HGB plan-2 C3 0.020 -HGB plan-2 C5 0.020 -HGB plan-2 HC3 0.020 -HGB plan-3 C3 0.020 -HGB plan-3 C5 0.020 -HGB plan-3 C7 0.020 -HGB plan-3 HC5 0.020 -HGB plan-3 HG 0.020 -HGB plan-4 C4 0.020 -HGB plan-4 C6 0.020 -HGB plan-4 C7 0.020 -HGB plan-4 HC6 0.020 -HGB plan-5 C2 0.020 -HGB plan-5 C4 0.020 -HGB plan-5 C6 0.020 -HGB plan-5 HC4 0.020 -HGB plan-6 C1 0.020 -HGB plan-6 C2 0.020 -HGB plan-6 C3 0.020 -HGB plan-6 C4 0.020 +HGB plan-2 O1 0.020 +HGB plan-2 O2 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -HGB ring-1 C3 NO -HGB ring-1 C5 NO -HGB ring-1 C7 NO -HGB ring-1 C6 NO -HGB ring-1 C4 NO -HGB ring-1 C2 NO +HGB ring-1 C3 YES +HGB ring-1 C5 YES +HGB ring-1 C7 YES +HGB ring-1 C6 YES +HGB ring-1 C4 YES +HGB ring-1 C2 YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HGB acedrg 287 "dictionary generator" -HGB acedrg_database 12 "data source" -HGB rdkit 2019.09.1 "Chemoinformatics tool" -HGB servalcat 0.4.69 'optimization tool' +HGB acedrg 311 'dictionary generator' +HGB 'acedrg_database' 12 'data source' +HGB rdkit 2019.09.1 'Chemoinformatics tool' +HGB servalcat 0.4.93 'optimization tool' +HGB metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HGD.cif b/h/HGD.cif index f33c6be7d1..22d2d54bc5 100644 --- a/h/HGD.cif +++ b/h/HGD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HGD HGD "mercury bis(L-gamma-glutamyl-3-sulfido-L-alanylglycine)" NON-POLYMER 70 40 . data_comp_HGD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGD HG1 HG1 HG HG 2.00 25.933 29.141 74.812 -HGD N1 N1 N NT3 1 22.723 35.656 76.430 -HGD CA1 CA1 C CH1 0 24.061 35.954 77.016 -HGD C1 C1 C C 0 24.771 37.005 76.140 -HGD OE1 OE1 O O 0 24.772 36.823 74.899 -HGD OE2 OE2 O OC -1 25.302 37.973 76.731 -HGD CB1 CB1 C CH2 0 24.931 34.697 77.166 -HGD CG1 CG1 C CH2 0 24.600 33.823 78.374 -HGD CD1 CD1 C C 0 25.571 32.681 78.571 -HGD O1 O1 O O 0 26.514 32.798 79.370 -HGD N2 N2 N NH1 0 25.312 31.547 77.878 -HGD CA2 CA2 C CH1 0 25.841 30.219 78.180 -HGD C2 C2 C C 0 25.594 29.759 79.630 -HGD O2 O2 O O 0 26.380 30.120 80.524 -HGD CB2 CB2 C CH2 0 27.322 30.099 77.790 -HGD SG2 SG2 S S1 -1 27.588 30.442 76.039 -HGD N3 N3 N NH1 0 24.529 28.969 79.864 -HGD CA3 CA3 C CH2 0 24.251 28.355 81.164 -HGD C3 C3 C C 0 23.393 29.239 82.057 -HGD OE3 OE3 O O 0 22.269 29.566 81.616 -HGD OE4 OE4 O OC -1 23.866 29.574 83.166 -HGD N4 N4 N NH1 0 24.079 26.095 70.489 -HGD CA4 CA4 C CH2 0 23.904 26.078 69.035 -HGD C4 C4 C C 0 22.760 26.966 68.571 -HGD OE5 OE5 O O 0 23.044 28.142 68.252 -HGD OE6 OE6 O OC -1 21.617 26.457 68.541 -HGD C5 C5 C C 0 25.243 25.798 71.093 -HGD O5 O5 O O 0 26.319 25.684 70.479 -HGD CA5 CA5 C CH1 0 25.205 25.507 72.607 -HGD N5 N5 N NH1 0 24.945 24.098 72.882 -HGD CB5 CB5 C CH2 0 26.458 25.993 73.349 -HGD SG5 SG5 S S1 -1 26.803 27.742 73.055 -HGD CA6 CA6 C CH1 0 24.466 19.319 72.429 -HGD C6 C6 C C 0 24.227 19.327 73.954 -HGD OE7 OE7 O O 0 23.270 20.010 74.390 -HGD OE8 OE8 O OC -1 25.012 18.649 74.654 -HGD N6 N6 N NT3 1 23.155 19.229 71.722 -HGD CB6 CB6 C CH2 0 25.347 20.505 72.004 -HGD CG6 CG6 C CH2 0 24.663 21.873 71.932 -HGD CD6 CD6 C C 0 25.547 23.061 72.252 -HGD O6 O6 O O 0 26.722 23.108 71.845 -HGD H1 H1 H H 0 22.258 35.070 76.935 -HGD H2 H2 H H 0 22.806 35.322 75.596 -HGD H H H H 0 22.242 36.418 76.380 -HGD H4 H4 H H 0 23.917 36.353 77.914 -HGD H6 H6 H H 0 25.870 34.972 77.228 -HGD H7 H7 H H 0 24.836 34.158 76.353 -HGD H8 H8 H H 0 23.696 33.454 78.267 -HGD H9 H9 H H 0 24.600 34.375 79.185 -HGD H10 H10 H H 0 24.725 31.567 77.229 -HGD H11 H11 H H 0 25.378 29.580 77.582 -HGD H12 H12 H H 0 27.632 29.197 77.985 -HGD H13 H13 H H 0 27.848 30.724 78.318 -HGD H14 H14 H H 0 23.972 28.789 79.197 -HGD H15 H15 H H 0 25.095 28.156 81.622 -HGD H16 H16 H H 0 23.781 27.507 81.021 -HGD H18 H18 H H 0 23.365 26.262 70.991 -HGD H19 H19 H H 0 23.728 25.158 68.745 -HGD H20 H20 H H 0 24.728 26.380 68.600 -HGD H22 H22 H H 0 24.456 26.025 72.994 -HGD H23 H23 H H 0 24.253 23.950 73.393 -HGD H24 H24 H H 0 27.225 25.469 73.062 -HGD H25 H25 H H 0 26.338 25.854 74.305 -HGD H26 H26 H H 0 24.975 18.496 72.212 -HGD H28 H28 H H 0 23.255 19.319 70.830 -HGD H29 H29 H H 0 22.567 19.845 72.021 -HGD H30 H30 H H 0 22.799 18.415 71.878 -HGD H31 H31 H H 0 25.720 20.301 71.121 -HGD H32 H32 H H 0 26.100 20.565 72.629 -HGD H33 H33 H H 0 23.895 21.881 72.543 -HGD H34 H34 H H 0 24.308 21.995 71.025 +HGD HG1 HG1 HG HG 2.00 25.375 28.437 74.047 +HGD N1 N1 N NT3 1 22.957 36.657 77.902 +HGD CA1 CA1 C CH1 0 24.348 36.159 77.701 +HGD C1 C1 C C 0 24.988 36.920 76.523 +HGD OE1 OE1 O O 0 24.315 37.038 75.471 +HGD OE2 OE2 O OC -1 26.143 37.370 76.698 +HGD CB1 CB1 C CH2 0 24.400 34.643 77.455 +HGD CG1 CG1 C CH2 0 24.303 33.758 78.701 +HGD CD1 CD1 C C 0 25.262 32.586 78.664 +HGD O1 O1 O O 0 26.436 32.742 79.034 +HGD N2 N2 N NH1 0 24.773 31.403 78.217 +HGD CA2 CA2 C CH1 0 25.551 30.186 77.997 +HGD C2 C2 C C 0 26.331 29.651 79.223 +HGD O2 O2 O O 0 27.498 30.040 79.384 +HGD CB2 CB2 C CH2 0 26.473 30.346 76.778 +HGD SG2 SG2 S S1 -1 25.542 30.616 75.255 +HGD N3 N3 N NH1 0 25.778 28.791 80.115 +HGD CA3 CA3 C CH2 0 24.391 28.309 80.175 +HGD C3 C3 C C 0 23.456 29.291 80.865 +HGD OE3 OE3 O O 0 22.653 29.926 80.146 +HGD OE4 OE4 O OC -1 23.556 29.389 82.108 +HGD N4 N4 N NH1 0 24.769 26.345 70.861 +HGD CA4 CA4 C CH2 0 25.188 27.015 69.630 +HGD C4 C4 C C 0 24.030 27.326 68.693 +HGD OE5 OE5 O O 0 23.869 28.518 68.347 +HGD OE6 OE6 O OC -1 23.319 26.362 68.333 +HGD C5 C5 C C 0 25.633 25.998 71.826 +HGD O5 O5 O O 0 26.850 26.250 71.761 +HGD CA5 CA5 C CH1 0 25.064 25.231 73.038 +HGD N5 N5 N NH1 0 24.390 23.990 72.668 +HGD CB5 CB5 C CH2 0 26.097 24.962 74.144 +HGD SG5 SG5 S S1 -1 26.530 26.457 75.058 +HGD CA6 CA6 C CH1 0 24.256 19.186 72.112 +HGD C6 C6 C C 0 24.741 19.153 73.577 +HGD OE7 OE7 O O 0 24.042 19.739 74.436 +HGD OE8 OE8 O OC -1 25.809 18.541 73.806 +HGD N6 N6 N NT3 1 22.777 18.988 72.075 +HGD CB6 CB6 C CH2 0 24.756 20.450 71.394 +HGD CG6 CG6 C CH2 0 24.050 21.767 71.738 +HGD CD6 CD6 C C 0 24.927 22.991 71.927 +HGD O6 O6 O O 0 26.056 23.067 71.403 +HGD H1 H1 H H 0 22.557 36.254 78.603 +HGD H2 H2 H H 0 22.458 36.520 77.162 +HGD H H H H 0 22.977 37.544 78.067 +HGD H4 H4 H H 0 24.868 36.373 78.519 +HGD H6 H6 H H 0 25.236 34.437 76.985 +HGD H7 H7 H H 0 23.663 34.409 76.852 +HGD H8 H8 H H 0 23.386 33.421 78.785 +HGD H9 H9 H H 0 24.496 34.289 79.504 +HGD H10 H10 H H 0 23.921 31.329 78.037 +HGD H11 H11 H H 0 24.920 29.485 77.699 +HGD H12 H12 H H 0 27.015 29.544 76.677 +HGD H13 H13 H H 0 27.070 31.101 76.921 +HGD H14 H14 H H 0 26.340 28.493 80.732 +HGD H15 H15 H H 0 24.375 27.470 80.681 +HGD H16 H16 H H 0 24.058 28.115 79.277 +HGD H18 H18 H H 0 23.905 26.164 70.971 +HGD H19 H19 H H 0 25.830 26.444 69.158 +HGD H20 H20 H H 0 25.644 27.852 69.861 +HGD H22 H22 H H 0 24.383 25.816 73.456 +HGD H23 H23 H H 0 23.566 23.920 72.956 +HGD H24 H24 H H 0 26.904 24.583 73.754 +HGD H25 H25 H H 0 25.735 24.309 74.769 +HGD H26 H26 H H 0 24.668 18.415 71.645 +HGD H28 H28 H H 0 22.451 19.100 71.241 +HGD H29 H29 H H 0 22.349 19.544 72.642 +HGD H30 H30 H H 0 22.594 18.142 72.330 +HGD H31 H31 H H 0 24.672 20.300 70.429 +HGD H32 H32 H H 0 25.711 20.543 71.589 +HGD H33 H33 H H 0 23.527 21.641 72.560 +HGD H34 H34 H H 0 23.408 21.967 71.023 loop_ _chem_comp_tree.comp_id @@ -254,8 +253,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGD SG5 HG1 SING n 2.54 0.13 2.54 0.13 -HGD HG1 SG2 SING n 2.54 0.13 2.54 0.13 +HGD SG5 HG1 SINGLE n 2.54 0.13 2.54 0.13 +HGD HG1 SG2 SINGLE n 2.54 0.13 2.54 0.13 HGD N1 CA1 SINGLE n 1.487 0.0100 1.487 0.0100 HGD CA1 C1 SINGLE n 1.538 0.0113 1.538 0.0113 HGD CA1 CB1 SINGLE n 1.529 0.0100 1.529 0.0100 @@ -454,7 +453,7 @@ HGD H33 CG6 H34 107.827 1.56 HGD N5 CD6 CG6 116.193 2.30 HGD N5 CD6 O6 122.087 1.50 HGD CG6 CD6 O6 121.720 1.50 -HGD SG5 HG1 SG2 120.001 5.0 +HGD SG5 HG1 SG2 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -467,33 +466,29 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period HGD sp3_sp3_1 C1 CA1 N1 H1 180.000 10.0 3 -HGD sp2_sp3_19 O2 C2 CA2 N2 0.000 20.0 6 -HGD sp3_sp3_28 N2 CA2 CB2 SG2 180.000 10.0 3 -HGD sp2_sp2_5 CA2 C2 N3 CA3 180.000 5.0 2 -HGD sp2_sp2_8 O2 C2 N3 H14 180.000 5.0 2 -HGD sp2_sp3_26 C2 N3 CA3 C3 120.000 20.0 6 -HGD sp2_sp3_32 OE3 C3 CA3 N3 120.000 20.0 6 -HGD sp2_sp3_1 OE1 C1 CA1 N1 0.000 20.0 6 -HGD sp3_sp3_10 N1 CA1 CB1 CG1 180.000 10.0 3 -HGD sp2_sp3_38 C5 N4 CA4 C4 120.000 20.0 6 -HGD sp2_sp2_9 CA5 C5 N4 CA4 180.000 5.0 2 -HGD sp2_sp2_12 O5 C5 N4 H18 180.000 5.0 2 -HGD sp2_sp3_44 OE5 C4 CA4 N4 120.000 20.0 6 -HGD sp2_sp3_49 N4 C5 CA5 N5 0.000 20.0 6 -HGD sp2_sp3_55 CD6 N5 CA5 C5 0.000 20.0 6 -HGD sp3_sp3_37 C5 CA5 CB5 SG5 180.000 10.0 3 -HGD sp2_sp2_13 CG6 CD6 N5 CA5 180.000 5.0 2 -HGD sp2_sp2_16 O6 CD6 N5 H23 180.000 5.0 2 -HGD sp2_sp3_61 OE7 C6 CA6 N6 0.000 20.0 6 -HGD sp3_sp3_46 C6 CA6 N6 H28 180.000 10.0 3 -HGD sp3_sp3_55 C6 CA6 CB6 CG6 180.000 10.0 3 -HGD sp3_sp3_64 CA6 CB6 CG6 CD6 180.000 10.0 3 -HGD sp2_sp3_68 N5 CD6 CG6 CB6 120.000 20.0 6 -HGD sp3_sp3_19 CA1 CB1 CG1 CD1 180.000 10.0 3 -HGD sp2_sp3_8 O1 CD1 CG1 CB1 120.000 20.0 6 -HGD sp2_sp2_1 CG1 CD1 N2 CA2 180.000 5.0 2 -HGD sp2_sp2_4 O1 CD1 N2 H10 180.000 5.0 2 -HGD sp2_sp3_13 CD1 N2 CA2 C2 0.000 20.0 6 +HGD sp2_sp3_1 O2 C2 CA2 N2 0.000 20.0 6 +HGD sp3_sp3_2 N2 CA2 CB2 SG2 180.000 10.0 3 +HGD sp2_sp2_1 CA2 C2 N3 CA3 180.000 5.0 2 +HGD sp2_sp3_2 C2 N3 CA3 C3 120.000 20.0 6 +HGD sp2_sp3_3 OE3 C3 CA3 N3 120.000 20.0 6 +HGD sp2_sp3_4 OE1 C1 CA1 N1 0.000 20.0 6 +HGD sp3_sp3_3 N1 CA1 CB1 CG1 180.000 10.0 3 +HGD sp2_sp3_5 C5 N4 CA4 C4 120.000 20.0 6 +HGD sp2_sp2_2 O5 C5 N4 CA4 0.000 5.0 2 +HGD sp2_sp3_6 OE5 C4 CA4 N4 120.000 20.0 6 +HGD sp2_sp3_7 N4 C5 CA5 N5 0.000 20.0 6 +HGD sp2_sp3_8 CD6 N5 CA5 C5 0.000 20.0 6 +HGD sp3_sp3_4 C5 CA5 CB5 SG5 180.000 10.0 3 +HGD sp2_sp2_3 CG6 CD6 N5 CA5 180.000 5.0 2 +HGD sp2_sp3_9 OE7 C6 CA6 N6 0.000 20.0 6 +HGD sp3_sp3_5 C6 CA6 N6 H28 180.000 10.0 3 +HGD sp3_sp3_6 C6 CA6 CB6 CG6 180.000 10.0 3 +HGD sp3_sp3_7 CA6 CB6 CG6 CD6 180.000 10.0 3 +HGD sp2_sp3_10 N5 CD6 CG6 CB6 120.000 20.0 6 +HGD sp3_sp3_8 CA1 CB1 CG1 CD1 180.000 10.0 3 +HGD sp2_sp3_11 O1 CD1 CG1 CB1 120.000 20.0 6 +HGD sp2_sp2_4 CG1 CD1 N2 CA2 180.000 5.0 2 +HGD sp2_sp3_12 CD1 N2 CA2 C2 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -567,17 +562,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HGD acedrg 290 "dictionary generator" -HGD acedrg_database 12 "data source" -HGD rdkit 2019.09.1 "Chemoinformatics tool" -HGD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HGD servalcat 0.4.62 'optimization tool' +HGD acedrg 311 'dictionary generator' +HGD 'acedrg_database' 12 'data source' +HGD rdkit 2019.09.1 'Chemoinformatics tool' +HGD servalcat 0.4.93 'optimization tool' +HGD metalCoord 0.1.63 'metal coordination analysis' loop_ _chem_comp_alias.comp_id diff --git a/h/HGI.cif b/h/HGI.cif index 2e4cf00d21..7eaf7f35f6 100644 --- a/h/HGI.cif +++ b/h/HGI.cif @@ -13,15 +13,16 @@ data_comp_HGI loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGI HG HG HG 0.00 4.076 -27.592 34.682 -HGI I1 I I -1.00 6.266 -28.226 36.090 -HGI I2 I I -1.00 4.316 -26.404 32.292 +HGI HG HG HG HG 0.00 4.076 -27.592 34.682 +HGI I1 I1 I I -1.00 6.266 -28.226 36.090 +HGI I2 I2 I I -1.00 4.316 -26.404 32.292 loop_ _chem_comp_bond.comp_id @@ -40,11 +41,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HGI acedrg 302 'dictionary generator' +HGI acedrg 311 'dictionary generator' HGI 'acedrg_database' 12 'data source' HGI rdkit 2019.09.1 'Chemoinformatics tool' -HGI servalcat 0.4.92 'optimization tool' -HGI metalCoord 0.1.51 'metal coordination analysis' +HGI metalCoord 0.1.63 'metal coordination analysis' +HGI servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -53,4 +54,4 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HGI I1 HG I2 119.999 5.0 +HGI I1 HG I2 120.0 5.0 diff --git a/h/HGN.cif b/h/HGN.cif index e817f3e286..c24d1d0c7d 100644 --- a/h/HGN.cif +++ b/h/HGN.cif @@ -19,29 +19,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGN HG1 HG HG 0 -35.904 28.945 1.655 -HGN HG2 HG HG 0 -37.427 31.724 0.425 - -loop_ -_chem_comp_bond.comp_id -HGN - -_chem_comp_bond.atom_id_1 HG2 -_chem_comp_bond.atom_id_2 HG1 -_chem_comp_bond.value_order SING -_chem_comp_bond.pdbx_aromatic_flag N -_chem_comp_bond.pdbx_stereo_config N -_chem_comp_bond.pdbx_ordinal 1 -_chem_comp_bond.value_dist 3.400 -_chem_comp_bond.value_dist_esd 0.04 -_chem_comp_bond.value_dist_nucleus 3.400 -_chem_comp_bond.value_dist_nucleus_esd 0.01 +HGN HG1 HG HG 0 -35.980 28.983 1.554 +HGN HG2 HG HG 0 -37.351 31.686 0.526 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HGN acedrg 300 "dictionary generator" -HGN acedrg_database 12 "data source" -HGN servalcat 0.4.92 'optimization tool' +HGN acedrg 311 'dictionary generator' +HGN 'acedrg_database' 12 'data source' +HGN metalCoord 0.1.63 'metal coordination analysis' +HGN servalcat 0.4.93 'optimization tool' diff --git a/h/HGT.cif b/h/HGT.cif index 371752f1b1..f186775486 100644 --- a/h/HGT.cif +++ b/h/HGT.cif @@ -20,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HGT SNN SNN SN SN 4.00 -6.854 1.190 24.662 -HGT O2 O2 O OH1 0 -17.116 -0.641 26.022 -HGT C10 C10 C CH1 0 -15.736 -0.298 25.878 -HGT C23 C23 C CH1 0 -15.408 0.733 26.969 -HGT O4 O4 O OH1 0 -16.234 1.886 26.786 -HGT C25 C25 C CH1 0 -13.927 1.148 26.970 -HGT N2 N2 N N32 0 -13.574 2.008 25.826 -HGT C2 C2 C CH1 0 -14.808 -1.533 25.916 -HGT C26 C26 C CH2 0 -15.124 -2.592 26.959 -HGT O5 O5 O OH1 0 -14.180 -3.657 26.928 -HGT O1 O1 O O2 0 -13.404 -1.154 26.068 -HGT C24 C24 C CH1 0 -13.047 -0.119 27.070 -HGT N1 N1 N N31 0 -11.597 0.231 27.076 -HGT C22 C22 C CH2 0 -10.743 -0.021 25.896 -HGT C21 C21 C CH2 0 -9.473 0.798 25.953 -HGT O3 O3 O OC -1 -8.918 0.970 24.654 -HGT O36 O36 O O -1 -6.110 1.145 26.593 -HGT O35 O35 O O -1 -6.112 -0.743 24.711 -HGT O34 O34 O O -1 -7.290 2.177 22.895 -HGT HO2 HO2 H H 0 -17.391 -1.084 25.360 -HGT H10 H10 H H 0 -15.644 0.138 24.989 -HGT H23 H23 H H 0 -15.628 0.333 27.856 -HGT HO4 HO4 H H 0 -16.215 2.369 27.477 -HGT H25 H25 H H 0 -13.795 1.677 27.788 -HGT HN21 HN21 H H 0 -12.737 2.296 25.887 -HGT HN22 HN22 H H 0 -14.092 2.728 25.790 -HGT H2 H2 H H 0 -14.893 -1.971 25.025 -HGT H261 H261 H H 0 -16.025 -2.959 26.789 -HGT H262 H262 H H 0 -15.124 -2.188 27.861 -HGT HO5 HO5 H H 0 -14.382 -4.229 27.517 -HGT H24 H24 H H 0 -13.182 -0.521 27.971 -HGT HN1 HN1 H H 0 -11.202 -0.098 27.801 -HGT H221 H221 H H 0 -11.226 0.199 25.068 -HGT H222 H222 H H 0 -10.509 -0.973 25.862 -HGT H211 H211 H H 0 -8.826 0.347 26.530 -HGT H212 H212 H H 0 -9.669 1.674 26.343 -HGT H36 H36 H H 0 -6.638 1.589 27.116 -HGT H35 H35 H H 0 -6.757 -1.304 24.575 -HGT H34 H34 H H 0 -7.990 1.820 22.530 +HGT SNN SNN SN SN 4.00 -6.995 0.820 24.384 +HGT O2 O2 O OH1 0 -17.154 -0.497 26.177 +HGT C10 C10 C CH1 0 -15.757 -0.279 25.967 +HGT C23 C23 C CH1 0 -15.315 0.819 26.947 +HGT O4 O4 O OH1 0 -16.059 2.012 26.679 +HGT C25 C25 C CH1 0 -13.808 1.116 26.869 +HGT N2 N2 N N32 0 -13.433 1.845 25.643 +HGT C2 C2 C CH1 0 -14.926 -1.575 26.098 +HGT C26 C26 C CH2 0 -15.283 -2.502 27.248 +HGT O5 O5 O OH1 0 -14.424 -3.635 27.293 +HGT O1 O1 O O2 0 -13.492 -1.295 26.170 +HGT C24 C24 C CH1 0 -13.021 -0.202 27.057 +HGT N1 N1 N N31 0 -11.549 0.027 26.981 +HGT C22 C22 C CH2 0 -10.775 -0.392 25.792 +HGT C21 C21 C CH2 0 -9.387 0.215 25.790 +HGT O3 O3 O OC -1 -8.930 0.449 24.463 +HGT O36 O36 O O -1 -6.293 1.363 26.142 +HGT O35 O35 O O -1 -6.214 -0.912 23.863 +HGT O34 O34 O O -1 -6.538 2.173 23.027 +HGT HO2 HO2 H H 0 -17.484 -0.976 25.567 +HGT H10 H10 H H 0 -15.661 0.065 25.038 +HGT H23 H23 H H 0 -15.534 0.520 27.874 +HGT HO4 HO4 H H 0 -15.980 2.553 27.321 +HGT H25 H25 H H 0 -13.608 1.703 27.631 +HGT HN21 HN21 H H 0 -12.576 2.072 25.654 +HGT HN22 HN22 H H 0 -13.898 2.598 25.558 +HGT H2 H2 H H 0 -15.077 -2.087 25.256 +HGT H261 H261 H H 0 -16.215 -2.812 27.139 +HGT H262 H262 H H 0 -15.220 -2.016 28.105 +HGT HO5 HO5 H H 0 -14.646 -4.131 27.941 +HGT H24 H24 H H 0 -13.150 -0.508 27.996 +HGT HN1 HN1 H H 0 -11.152 -0.272 27.718 +HGT H221 H221 H H 0 -11.243 -0.123 24.971 +HGT H222 H222 H H 0 -10.697 -1.370 25.786 +HGT H211 H211 H H 0 -8.771 -0.392 26.247 +HGT H212 H212 H H 0 -9.401 1.061 26.283 +HGT H36 H36 H H 0 -6.861 1.888 26.531 +HGT H35 H35 H H 0 -6.851 -1.473 23.691 +HGT H34 H34 H H 0 -7.262 2.458 22.646 loop_ _chem_comp_tree.comp_id @@ -160,10 +160,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HGT O3 SNN SING n 2.070 0.04 2.070 0.04 -HGT SNN O36 SING n 2.070 0.04 2.070 0.04 -HGT SNN O35 SING n 2.070 0.04 2.070 0.04 -HGT SNN O34 SING n 2.070 0.04 2.070 0.04 +HGT O3 SNN SINGLE n 1.97 0.02 1.97 0.02 +HGT SNN O36 SINGLE n 1.97 0.02 1.97 0.02 +HGT SNN O35 SINGLE n 1.97 0.02 1.97 0.02 +HGT SNN O34 SINGLE n 1.97 0.02 1.97 0.02 HGT O2 C10 SINGLE n 1.426 0.0100 1.426 0.0100 HGT C10 C23 SINGLE n 1.520 0.0137 1.520 0.0137 HGT C10 C2 SINGLE n 1.527 0.0100 1.527 0.0100 @@ -269,6 +269,12 @@ HGT C22 C21 H212 109.543 1.50 HGT O3 C21 H211 109.757 1.50 HGT O3 C21 H212 109.757 1.50 HGT H211 C21 H212 108.377 1.50 +HGT O3 SNN O36 108.52 11.38 +HGT O3 SNN O35 108.52 11.38 +HGT O3 SNN O34 108.52 11.38 +HGT O36 SNN O35 108.52 11.38 +HGT O36 SNN O34 108.52 11.38 +HGT O35 SNN O34 108.52 11.38 loop_ _chem_comp_tor.comp_id @@ -327,7 +333,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HGT acedrg 300 "dictionary generator" -HGT acedrg_database 12 "data source" -HGT rdkit 2019.09.1 "Chemoinformatics tool" -HGT servalcat 0.4.88 'optimization tool' +HGT acedrg 311 'dictionary generator' +HGT 'acedrg_database' 12 'data source' +HGT rdkit 2019.09.1 'Chemoinformatics tool' +HGT servalcat 0.4.93 'optimization tool' +HGT metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HIF.cif b/h/HIF.cif index dff2d04dd1..35fccc67e4 100644 --- a/h/HIF.cif +++ b/h/HIF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HIF HIF FE(III)-(4-MESOPORPHYRINONE) NON-POLYMER 77 43 . data_comp_HIF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,84 +20,84 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HIF FE FE FE FE 2.00 28.299 92.418 52.154 -HIF NA NA N NRD5 0 29.238 94.198 51.601 -HIF NB NB N NRD5 -1 29.435 92.354 53.936 -HIF NC NC N NRD5 0 27.474 90.566 52.644 -HIF ND ND N NRD5 -1 27.059 92.543 50.431 -HIF C1A C1A C CR5 0 29.089 94.837 50.411 -HIF CHA CHA C C1 0 28.124 94.484 49.447 -HIF C4D C4D C CR5 0 27.122 93.499 49.477 -HIF C1B C1B C CR5 0 30.287 93.320 54.367 -HIF CHB CHB C C1 0 30.674 94.406 53.557 -HIF C4A C4A C CR5 0 30.246 94.813 52.276 -HIF C1C C1C C CR5 0 27.637 89.866 53.758 -HIF CHC CHC C C1 0 28.438 90.293 54.839 -HIF C4B C4B C CR5 0 29.275 91.466 54.949 -HIF C1D C1D C CR5 0 25.966 91.779 50.175 -HIF CHD CHD C C1 0 25.639 90.660 50.987 -HIF C4C C4C C CR5 0 26.388 90.058 51.985 -HIF C2A C2A C CR5 0 30.019 95.858 50.335 -HIF CAA CAA C CH2 0 30.196 96.820 49.188 -HIF C3A C3A C CR5 0 30.739 95.836 51.498 -HIF CMA CMA C CH3 0 31.858 96.790 51.836 -HIF CBA CBA C CH2 0 29.312 98.061 49.279 -HIF CGA CGA C C 0 29.389 98.986 48.067 -HIF O1A O1A O O 0 30.337 99.797 48.010 -HIF O2A O2A O OC -1 28.500 98.885 47.195 -HIF C2B C2B C CR5 0 30.646 93.046 55.669 -HIF CMB CMB C CH3 0 31.571 93.846 56.550 -HIF C3B C3B C CR5 0 30.018 91.887 56.034 -HIF CAB CAB C CH2 0 30.117 91.187 57.366 -HIF CBB CBB C CH3 0 31.217 90.134 57.397 -HIF C2C C2C C CT 0 26.902 88.527 53.722 -HIF CAC CAC C CH2 0 27.809 87.265 53.653 -HIF CBC CBC C CH3 0 28.948 87.266 52.642 -HIF CIF CIF C CH3 0 25.846 88.392 54.839 -HIF C3C C3C C CR5 0 26.133 88.718 52.415 -HIF OMC OMC O O 0 25.453 87.876 51.856 -HIF C2D C2D C CR5 0 25.335 92.258 49.055 -HIF CMD CMD C CH3 0 24.088 91.708 48.412 -HIF C3D C3D C CR5 0 26.052 93.338 48.616 -HIF CAD CAD C CH2 0 25.735 94.196 47.418 -HIF CBD CBD C CH2 0 24.893 95.428 47.735 -HIF CGD CGD C C 0 24.695 96.378 46.557 -HIF O1D O1D O O 0 25.448 97.371 46.472 -HIF O2D O2D O OC -1 23.791 96.114 45.736 -HIF HHA HHA H H 0 28.122 95.022 48.668 -HIF HHB HHB H H 0 31.335 94.960 53.944 -HIF HHC HHC H H 0 28.443 89.729 55.596 -HIF HHD HHD H H 0 24.838 90.194 50.779 -HIF HAA1 HAA1 H H 0 30.002 96.359 48.343 -HIF HAA2 HAA2 H H 0 31.134 97.105 49.132 -HIF HMA1 HMA1 H H 0 32.465 96.867 51.082 -HIF HMA2 HMA2 H H 0 32.356 96.468 52.602 -HIF HMA3 HMA3 H H 0 31.488 97.664 52.040 -HIF HBA1 HBA1 H H 0 29.566 98.573 50.081 -HIF HBA2 HBA2 H H 0 28.376 97.774 49.395 -HIF HMB1 HMB1 H H 0 31.179 93.951 57.432 -HIF HMB2 HMB2 H H 0 31.721 94.726 56.172 -HIF HMB3 HMB3 H H 0 32.422 93.384 56.632 -HIF HAB1 HAB1 H H 0 29.257 90.751 57.567 -HIF HAB2 HAB2 H H 0 30.284 91.845 58.078 -HIF HBB1 HBB1 H H 0 31.241 89.713 58.276 -HIF HBB2 HBB2 H H 0 32.077 90.556 57.216 -HIF HBB3 HBB3 H H 0 31.040 89.457 56.719 -HIF HAC1 HAC1 H H 0 27.241 86.489 53.460 -HIF HAC2 HAC2 H H 0 28.200 87.118 54.540 -HIF HBC1 HBC1 H H 0 29.407 86.405 52.669 -HIF HBC2 HBC2 H H 0 29.584 87.973 52.862 -HIF HBC3 HBC3 H H 0 28.594 87.414 51.745 -HIF HIF1 HIF1 H H 0 26.289 88.279 55.697 -HIF HIF2 HIF2 H H 0 25.279 87.623 54.663 -HIF HIF3 HIF3 H H 0 25.299 89.194 54.865 -HIF HMD1 HMD1 H H 0 23.498 92.437 48.160 -HIF HMD2 HMD2 H H 0 23.620 91.129 49.033 -HIF HMD3 HMD3 H H 0 24.328 91.202 47.620 -HIF HAD1 HAD1 H H 0 25.267 93.662 46.740 -HIF HAD2 HAD2 H H 0 26.574 94.491 47.000 -HIF HBD1 HBD1 H H 0 25.322 95.925 48.469 -HIF HBD2 HBD2 H H 0 24.008 95.135 48.053 +HIF FE FE FE FE 2.00 28.162 92.537 52.275 +HIF NA NA N NRD5 1 29.238 94.233 51.652 +HIF NB NB N NRD5 -1 29.394 92.390 53.983 +HIF NC NC N NRD5 1 27.168 90.771 52.834 +HIF ND ND N NRD5 -1 27.008 92.624 50.474 +HIF C1A C1A C CR5 0 29.017 94.953 50.521 +HIF CHA CHA C C1 0 28.064 94.604 49.544 +HIF C4D C4D C CR5 0 27.151 93.537 49.484 +HIF C1B C1B C CR5 0 30.377 93.254 54.347 +HIF CHB CHB C C1 0 30.708 94.392 53.587 +HIF C4A C4A C CR5 0 30.216 94.866 52.354 +HIF C1C C1C C CR5 0 27.398 90.034 53.913 +HIF CHC CHC C C1 0 28.403 90.316 54.864 +HIF C4B C4B C CR5 0 29.342 91.412 54.922 +HIF C1D C1D C CR5 0 26.037 91.754 50.087 +HIF CHD CHD C C1 0 25.635 90.657 50.897 +HIF C4C C4C C CR5 0 26.144 90.221 52.110 +HIF C2A C2A C CR5 0 29.863 96.047 50.516 +HIF CAA CAA C CH2 0 29.933 97.112 49.450 +HIF C3A C3A C CR5 0 30.611 95.988 51.660 +HIF CMA CMA C CH3 0 31.660 96.991 52.070 +HIF CBA CBA C CH2 0 28.957 98.266 49.664 +HIF CGA CGA C C 0 28.760 99.165 48.447 +HIF O1A O1A O O 0 29.599 100.068 48.243 +HIF O2A O2A O OC -1 27.770 98.953 47.716 +HIF C2B C2B C CR5 0 30.947 92.815 55.523 +HIF CMB CMB C CH3 0 32.080 93.459 56.281 +HIF C3B C3B C CR5 0 30.300 91.665 55.884 +HIF CAB CAB C CH2 0 30.578 90.815 57.099 +HIF CBB CBB C CH3 0 31.568 89.693 56.815 +HIF C2C C2C C CT 0 26.459 88.834 54.026 +HIF CAC CAC C CH2 0 27.133 87.433 53.977 +HIF CBC CBC C CH3 0 28.135 87.167 52.861 +HIF CIF CIF C CH3 0 25.517 88.954 55.242 +HIF C3C C3C C CR5 0 25.614 89.066 52.776 +HIF OMC OMC O O 0 24.682 88.368 52.418 +HIF C2D C2D C CR5 0 25.582 92.110 48.842 +HIF CMD CMD C CH3 0 24.520 91.410 48.033 +HIF C3D C3D C CR5 0 26.279 93.223 48.457 +HIF CAD CAD C CH2 0 26.119 93.978 47.162 +HIF CBD CBD C CH2 0 25.116 95.127 47.225 +HIF CGD CGD C C 0 24.984 95.922 45.929 +HIF O1D O1D O O 0 25.616 96.995 45.832 +HIF O2D O2D O OC -1 24.251 95.458 45.030 +HIF HHA HHA H H 0 28.020 95.194 48.806 +HIF HHB HHB H H 0 31.370 94.940 53.979 +HIF HHC HHC H H 0 28.487 89.694 55.568 +HIF HHD HHD H H 0 24.906 90.137 50.580 +HIF HAA1 HAA1 H H 0 29.753 96.709 48.573 +HIF HAA2 HAA2 H H 0 30.844 97.475 49.398 +HIF HMA1 HMA1 H H 0 32.184 97.259 51.298 +HIF HMA2 HMA2 H H 0 32.259 96.602 52.725 +HIF HMA3 HMA3 H H 0 31.230 97.772 52.453 +HIF HBA1 HBA1 H H 0 29.280 98.818 50.412 +HIF HBA2 HBA2 H H 0 28.082 97.896 49.925 +HIF HMB1 HMB1 H H 0 31.904 93.424 57.235 +HIF HMB2 HMB2 H H 0 32.175 94.388 56.020 +HIF HMB3 HMB3 H H 0 32.908 92.988 56.091 +HIF HAB1 HAB1 H H 0 29.735 90.420 57.418 +HIF HAB2 HAB2 H H 0 30.930 91.376 57.827 +HIF HBB1 HBB1 H H 0 31.716 89.175 57.628 +HIF HBB2 HBB2 H H 0 32.414 90.073 56.515 +HIF HBB3 HBB3 H H 0 31.210 89.110 56.121 +HIF HAC1 HAC1 H H 0 26.427 86.755 53.910 +HIF HAC2 HAC2 H H 0 27.592 87.282 54.830 +HIF HBC1 HBC1 H H 0 28.470 86.253 52.936 +HIF HBC2 HBC2 H H 0 28.884 87.788 52.935 +HIF HBC3 HBC3 H H 0 27.703 87.279 51.994 +HIF HIF1 HIF1 H H 0 26.023 88.826 56.062 +HIF HIF2 HIF2 H H 0 24.820 88.279 55.184 +HIF HIF3 HIF3 H H 0 25.111 89.835 55.250 +HIF HMD1 HMD1 H H 0 23.988 92.061 47.548 +HIF HMD2 HMD2 H H 0 23.934 90.906 48.618 +HIF HMD3 HMD3 H H 0 24.940 90.804 47.401 +HIF HAD1 HAD1 H H 0 25.843 93.360 46.450 +HIF HAD2 HAD2 H H 0 26.990 94.338 46.886 +HIF HBD1 HBD1 H H 0 25.386 95.743 47.945 +HIF HBD2 HBD2 H H 0 24.232 94.763 47.462 loop_ _chem_comp_tree.comp_id @@ -285,10 +284,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HIF FE NA SING n 2.04 0.09 2.04 0.09 -HIF FE NB SING n 2.04 0.09 2.04 0.09 -HIF FE NC SING n 2.04 0.09 2.04 0.09 -HIF FE ND SING n 2.04 0.09 2.04 0.09 +HIF FE NA SINGLE n 2.04 0.09 2.04 0.09 +HIF FE NB SINGLE n 2.04 0.09 2.04 0.09 +HIF FE NC SINGLE n 2.04 0.09 2.04 0.09 +HIF FE ND SINGLE n 2.04 0.09 2.04 0.09 HIF NA C1A DOUBLE y 1.350 0.0200 1.350 0.0200 HIF NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 HIF NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 @@ -378,157 +377,165 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HIF C1A NA C4A 105.249 3.00 -HIF C1B NB C4B 105.249 3.00 -HIF C1C NC C4C 106.295 3.00 -HIF C4D ND C1D 105.249 3.00 -HIF NA C1A CHA 122.751 3.00 -HIF NA C1A C2A 108.743 1.50 -HIF CHA C1A C2A 128.506 3.00 -HIF C1A CHA C4D 124.237 3.00 -HIF C1A CHA HHA 117.882 3.00 -HIF C4D CHA HHA 117.882 3.00 -HIF ND C4D CHA 122.751 3.00 -HIF ND C4D C3D 108.743 1.50 -HIF CHA C4D C3D 128.506 3.00 -HIF NB C1B CHB 122.751 3.00 -HIF NB C1B C2B 108.743 1.50 -HIF CHB C1B C2B 128.506 3.00 -HIF C1B CHB C4A 124.237 3.00 -HIF C1B CHB HHB 117.882 3.00 -HIF C4A CHB HHB 117.882 3.00 -HIF NA C4A CHB 122.751 3.00 -HIF NA C4A C3A 108.743 1.50 -HIF CHB C4A C3A 128.506 3.00 -HIF NC C1C CHC 123.805 1.50 -HIF NC C1C C2C 112.653 1.50 -HIF CHC C1C C2C 123.542 3.00 -HIF C1C CHC C4B 126.159 3.00 -HIF C1C CHC HHC 116.964 1.50 -HIF C4B CHC HHC 116.878 3.00 -HIF NB C4B CHC 122.751 3.00 -HIF NB C4B C3B 108.743 1.50 -HIF CHC C4B C3B 128.506 3.00 -HIF ND C1D CHD 122.751 3.00 -HIF ND C1D C2D 108.743 1.50 -HIF CHD C1D C2D 128.506 3.00 -HIF C1D CHD C4C 128.448 1.50 -HIF C1D CHD HHD 116.610 3.00 -HIF C4C CHD HHD 114.942 3.00 -HIF NC C4C CHD 127.878 1.83 -HIF NC C4C C3C 110.526 1.50 -HIF CHD C4C C3C 121.595 1.50 -HIF C1A C2A CAA 125.377 3.00 -HIF C1A C2A C3A 108.632 3.00 -HIF CAA C2A C3A 125.990 1.50 -HIF C2A CAA CBA 113.932 3.00 -HIF C2A CAA HAA1 109.001 1.50 -HIF C2A CAA HAA2 109.001 1.50 -HIF CBA CAA HAA1 108.631 1.50 -HIF CBA CAA HAA2 108.631 1.50 -HIF HAA1 CAA HAA2 107.419 2.31 -HIF C4A C3A C2A 108.632 3.00 -HIF C4A C3A CMA 126.624 1.50 -HIF C2A C3A CMA 124.744 3.00 -HIF C3A CMA HMA1 109.572 1.50 -HIF C3A CMA HMA2 109.572 1.50 -HIF C3A CMA HMA3 109.572 1.50 -HIF HMA1 CMA HMA2 109.322 1.87 -HIF HMA1 CMA HMA3 109.322 1.87 -HIF HMA2 CMA HMA3 109.322 1.87 -HIF CAA CBA CGA 114.716 3.00 -HIF CAA CBA HBA1 108.790 1.50 -HIF CAA CBA HBA2 108.790 1.50 -HIF CGA CBA HBA1 108.586 1.50 -HIF CGA CBA HBA2 108.586 1.50 -HIF HBA1 CBA HBA2 107.505 1.50 -HIF CBA CGA O1A 117.968 3.00 -HIF CBA CGA O2A 117.968 3.00 -HIF O1A CGA O2A 124.063 1.82 -HIF C1B C2B CMB 126.624 1.50 -HIF C1B C2B C3B 108.632 3.00 -HIF CMB C2B C3B 124.744 3.00 -HIF C2B CMB HMB1 109.572 1.50 -HIF C2B CMB HMB2 109.572 1.50 -HIF C2B CMB HMB3 109.572 1.50 -HIF HMB1 CMB HMB2 109.322 1.87 -HIF HMB1 CMB HMB3 109.322 1.87 -HIF HMB2 CMB HMB3 109.322 1.87 -HIF C4B C3B C2B 108.632 3.00 -HIF C4B C3B CAB 125.476 3.00 -HIF C2B C3B CAB 125.891 1.50 -HIF C3B CAB CBB 112.705 1.50 -HIF C3B CAB HAB1 109.068 1.50 -HIF C3B CAB HAB2 109.068 1.50 -HIF CBB CAB HAB1 108.996 1.50 -HIF CBB CAB HAB2 108.996 1.50 -HIF HAB1 CAB HAB2 107.849 1.50 -HIF CAB CBB HBB1 109.532 1.50 -HIF CAB CBB HBB2 109.532 1.50 -HIF CAB CBB HBB3 109.532 1.50 -HIF HBB1 CBB HBB2 109.323 2.47 -HIF HBB1 CBB HBB3 109.323 2.47 -HIF HBB2 CBB HBB3 109.323 2.47 -HIF C1C C2C CAC 111.549 3.00 -HIF C1C C2C CIF 112.221 2.04 -HIF C1C C2C C3C 102.847 3.00 -HIF CAC C2C CIF 110.351 1.50 -HIF CAC C2C C3C 110.007 1.50 -HIF CIF C2C C3C 110.148 2.99 -HIF C2C CAC CBC 114.216 2.02 -HIF C2C CAC HAC1 108.630 1.50 -HIF C2C CAC HAC2 108.630 1.50 -HIF CBC CAC HAC1 108.482 1.50 -HIF CBC CAC HAC2 108.482 1.50 -HIF HAC1 CAC HAC2 107.379 1.50 -HIF CAC CBC HBC1 109.575 1.50 -HIF CAC CBC HBC2 109.575 1.50 -HIF CAC CBC HBC3 109.575 1.50 -HIF HBC1 CBC HBC2 109.357 2.19 -HIF HBC1 CBC HBC3 109.357 2.19 -HIF HBC2 CBC HBC3 109.357 2.19 -HIF C2C CIF HIF1 109.469 1.50 -HIF C2C CIF HIF2 109.469 1.50 -HIF C2C CIF HIF3 109.469 1.50 -HIF HIF1 CIF HIF2 109.332 1.58 -HIF HIF1 CIF HIF3 109.332 1.58 -HIF HIF2 CIF HIF3 109.332 1.58 -HIF C4C C3C C2C 109.148 3.00 -HIF C4C C3C OMC 126.517 1.50 -HIF C2C C3C OMC 124.335 1.91 -HIF C1D C2D CMD 126.624 1.50 -HIF C1D C2D C3D 108.632 3.00 -HIF CMD C2D C3D 124.744 3.00 -HIF C2D CMD HMD1 109.572 1.50 -HIF C2D CMD HMD2 109.572 1.50 -HIF C2D CMD HMD3 109.572 1.50 -HIF HMD1 CMD HMD2 109.322 1.87 -HIF HMD1 CMD HMD3 109.322 1.87 -HIF HMD2 CMD HMD3 109.322 1.87 -HIF C4D C3D C2D 108.632 3.00 -HIF C4D C3D CAD 125.377 3.00 -HIF C2D C3D CAD 125.990 1.50 -HIF C3D CAD CBD 113.932 3.00 -HIF C3D CAD HAD1 109.001 1.50 -HIF C3D CAD HAD2 109.001 1.50 -HIF CBD CAD HAD1 108.631 1.50 -HIF CBD CAD HAD2 108.631 1.50 -HIF HAD1 CAD HAD2 107.419 2.31 -HIF CAD CBD CGD 114.716 3.00 -HIF CAD CBD HBD1 108.790 1.50 -HIF CAD CBD HBD2 108.790 1.50 -HIF CGD CBD HBD1 108.586 1.50 -HIF CGD CBD HBD2 108.586 1.50 -HIF HBD1 CBD HBD2 107.505 1.50 -HIF CBD CGD O1D 117.968 3.00 -HIF CBD CGD O2D 117.968 3.00 -HIF O1D CGD O2D 124.063 1.82 -HIF ND FE NC 90.0 5.0 -HIF ND FE NA 90.0 5.0 -HIF ND FE NB 180.0 5.0 -HIF NC FE NA 180.0 5.0 -HIF NC FE NB 90.0 5.0 -HIF NA FE NB 90.0 5.0 +HIF FE NA C1A 127.3755 5.0 +HIF FE NA C4A 127.3755 5.0 +HIF FE NB C1B 127.3755 5.0 +HIF FE NB C4B 127.3755 5.0 +HIF FE NC C1C 126.8525 5.0 +HIF FE NC C4C 126.8525 5.0 +HIF FE ND C4D 127.3755 5.0 +HIF FE ND C1D 127.3755 5.0 +HIF C1A NA C4A 105.249 3.00 +HIF C1B NB C4B 105.249 3.00 +HIF C1C NC C4C 106.295 3.00 +HIF C4D ND C1D 105.249 3.00 +HIF NA C1A CHA 122.751 3.00 +HIF NA C1A C2A 108.743 1.50 +HIF CHA C1A C2A 128.506 3.00 +HIF C1A CHA C4D 124.237 3.00 +HIF C1A CHA HHA 117.882 3.00 +HIF C4D CHA HHA 117.882 3.00 +HIF ND C4D CHA 122.751 3.00 +HIF ND C4D C3D 108.743 1.50 +HIF CHA C4D C3D 128.506 3.00 +HIF NB C1B CHB 122.751 3.00 +HIF NB C1B C2B 108.743 1.50 +HIF CHB C1B C2B 128.506 3.00 +HIF C1B CHB C4A 124.237 3.00 +HIF C1B CHB HHB 117.882 3.00 +HIF C4A CHB HHB 117.882 3.00 +HIF NA C4A CHB 122.751 3.00 +HIF NA C4A C3A 108.743 1.50 +HIF CHB C4A C3A 128.506 3.00 +HIF NC C1C CHC 123.805 1.50 +HIF NC C1C C2C 112.653 1.50 +HIF CHC C1C C2C 123.542 3.00 +HIF C1C CHC C4B 126.159 3.00 +HIF C1C CHC HHC 116.964 1.50 +HIF C4B CHC HHC 116.878 3.00 +HIF NB C4B CHC 122.751 3.00 +HIF NB C4B C3B 108.743 1.50 +HIF CHC C4B C3B 128.506 3.00 +HIF ND C1D CHD 122.751 3.00 +HIF ND C1D C2D 108.743 1.50 +HIF CHD C1D C2D 128.506 3.00 +HIF C1D CHD C4C 128.448 1.50 +HIF C1D CHD HHD 116.610 3.00 +HIF C4C CHD HHD 114.942 3.00 +HIF NC C4C CHD 127.878 1.83 +HIF NC C4C C3C 110.526 1.50 +HIF CHD C4C C3C 121.595 1.50 +HIF C1A C2A CAA 125.377 3.00 +HIF C1A C2A C3A 108.632 3.00 +HIF CAA C2A C3A 125.990 1.50 +HIF C2A CAA CBA 113.932 3.00 +HIF C2A CAA HAA1 109.001 1.50 +HIF C2A CAA HAA2 109.001 1.50 +HIF CBA CAA HAA1 108.631 1.50 +HIF CBA CAA HAA2 108.631 1.50 +HIF HAA1 CAA HAA2 107.419 2.31 +HIF C4A C3A C2A 108.632 3.00 +HIF C4A C3A CMA 126.624 1.50 +HIF C2A C3A CMA 124.744 3.00 +HIF C3A CMA HMA1 109.572 1.50 +HIF C3A CMA HMA2 109.572 1.50 +HIF C3A CMA HMA3 109.572 1.50 +HIF HMA1 CMA HMA2 109.322 1.87 +HIF HMA1 CMA HMA3 109.322 1.87 +HIF HMA2 CMA HMA3 109.322 1.87 +HIF CAA CBA CGA 114.716 3.00 +HIF CAA CBA HBA1 108.790 1.50 +HIF CAA CBA HBA2 108.790 1.50 +HIF CGA CBA HBA1 108.586 1.50 +HIF CGA CBA HBA2 108.586 1.50 +HIF HBA1 CBA HBA2 107.505 1.50 +HIF CBA CGA O1A 117.968 3.00 +HIF CBA CGA O2A 117.968 3.00 +HIF O1A CGA O2A 124.063 1.82 +HIF C1B C2B CMB 126.624 1.50 +HIF C1B C2B C3B 108.632 3.00 +HIF CMB C2B C3B 124.744 3.00 +HIF C2B CMB HMB1 109.572 1.50 +HIF C2B CMB HMB2 109.572 1.50 +HIF C2B CMB HMB3 109.572 1.50 +HIF HMB1 CMB HMB2 109.322 1.87 +HIF HMB1 CMB HMB3 109.322 1.87 +HIF HMB2 CMB HMB3 109.322 1.87 +HIF C4B C3B C2B 108.632 3.00 +HIF C4B C3B CAB 125.476 3.00 +HIF C2B C3B CAB 125.891 1.50 +HIF C3B CAB CBB 112.705 1.50 +HIF C3B CAB HAB1 109.068 1.50 +HIF C3B CAB HAB2 109.068 1.50 +HIF CBB CAB HAB1 108.996 1.50 +HIF CBB CAB HAB2 108.996 1.50 +HIF HAB1 CAB HAB2 107.849 1.50 +HIF CAB CBB HBB1 109.532 1.50 +HIF CAB CBB HBB2 109.532 1.50 +HIF CAB CBB HBB3 109.532 1.50 +HIF HBB1 CBB HBB2 109.323 2.47 +HIF HBB1 CBB HBB3 109.323 2.47 +HIF HBB2 CBB HBB3 109.323 2.47 +HIF C1C C2C CAC 111.549 3.00 +HIF C1C C2C CIF 112.221 2.04 +HIF C1C C2C C3C 102.847 3.00 +HIF CAC C2C CIF 110.351 1.50 +HIF CAC C2C C3C 110.007 1.50 +HIF CIF C2C C3C 110.148 2.99 +HIF C2C CAC CBC 114.216 2.02 +HIF C2C CAC HAC1 108.630 1.50 +HIF C2C CAC HAC2 108.630 1.50 +HIF CBC CAC HAC1 108.482 1.50 +HIF CBC CAC HAC2 108.482 1.50 +HIF HAC1 CAC HAC2 107.379 1.50 +HIF CAC CBC HBC1 109.575 1.50 +HIF CAC CBC HBC2 109.575 1.50 +HIF CAC CBC HBC3 109.575 1.50 +HIF HBC1 CBC HBC2 109.357 2.19 +HIF HBC1 CBC HBC3 109.357 2.19 +HIF HBC2 CBC HBC3 109.357 2.19 +HIF C2C CIF HIF1 109.469 1.50 +HIF C2C CIF HIF2 109.469 1.50 +HIF C2C CIF HIF3 109.469 1.50 +HIF HIF1 CIF HIF2 109.332 1.58 +HIF HIF1 CIF HIF3 109.332 1.58 +HIF HIF2 CIF HIF3 109.332 1.58 +HIF C4C C3C C2C 109.148 3.00 +HIF C4C C3C OMC 126.517 1.50 +HIF C2C C3C OMC 124.335 1.91 +HIF C1D C2D CMD 126.624 1.50 +HIF C1D C2D C3D 108.632 3.00 +HIF CMD C2D C3D 124.744 3.00 +HIF C2D CMD HMD1 109.572 1.50 +HIF C2D CMD HMD2 109.572 1.50 +HIF C2D CMD HMD3 109.572 1.50 +HIF HMD1 CMD HMD2 109.322 1.87 +HIF HMD1 CMD HMD3 109.322 1.87 +HIF HMD2 CMD HMD3 109.322 1.87 +HIF C4D C3D C2D 108.632 3.00 +HIF C4D C3D CAD 125.377 3.00 +HIF C2D C3D CAD 125.990 1.50 +HIF C3D CAD CBD 113.932 3.00 +HIF C3D CAD HAD1 109.001 1.50 +HIF C3D CAD HAD2 109.001 1.50 +HIF CBD CAD HAD1 108.631 1.50 +HIF CBD CAD HAD2 108.631 1.50 +HIF HAD1 CAD HAD2 107.419 2.31 +HIF CAD CBD CGD 114.716 3.00 +HIF CAD CBD HBD1 108.790 1.50 +HIF CAD CBD HBD2 108.790 1.50 +HIF CGD CBD HBD1 108.586 1.50 +HIF CGD CBD HBD2 108.586 1.50 +HIF HBD1 CBD HBD2 107.505 1.50 +HIF CBD CGD O1D 117.968 3.00 +HIF CBD CGD O2D 117.968 3.00 +HIF O1D CGD O2D 124.063 1.82 +HIF ND FE NC 89.77 6.92 +HIF ND FE NA 89.77 6.92 +HIF ND FE NB 172.48 12.51 +HIF NC FE NA 172.48 12.51 +HIF NC FE NB 89.77 6.92 +HIF NA FE NB 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -540,66 +547,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HIF const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HIF const_49 C3A C4A NA C1A 0.000 0.0 1 -HIF sp2_sp2_73 C2C C1C CHC C4B 180.000 5.0 2 -HIF sp2_sp2_76 NC C1C CHC HHC 180.000 5.0 2 -HIF sp2_sp3_5 CHC C1C C2C CAC -60.000 20.0 6 -HIF sp2_sp2_77 C3B C4B CHC C1C 180.000 5.0 2 -HIF sp2_sp2_80 NB C4B CHC HHC 180.000 5.0 2 -HIF const_25 C2B C3B C4B NB 0.000 0.0 1 -HIF const_28 CAB C3B C4B CHC 0.000 0.0 1 -HIF sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -HIF sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 -HIF const_45 ND C1D C2D C3D 0.000 0.0 1 -HIF const_48 CHD C1D C2D CMD 0.000 0.0 1 -HIF sp2_sp2_85 C3C C4C CHD C1D 180.000 5.0 2 -HIF sp2_sp2_88 NC C4C CHD HHD 180.000 5.0 2 -HIF sp2_sp2_31 C2C C3C C4C NC 0.000 5.0 1 -HIF sp2_sp2_34 OMC C3C C4C CHD 0.000 5.0 1 -HIF sp2_sp3_14 C1A C2A CAA CBA -90.000 20.0 6 -HIF const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HIF const_10 CAA C2A C3A CMA 0.000 0.0 1 -HIF sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HIF sp2_sp3_19 C4A C3A CMA HMA1 150.000 20.0 6 -HIF const_51 C3B C4B NB C1B 0.000 0.0 1 -HIF const_15 C2B C1B NB C4B 0.000 0.0 1 -HIF sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -HIF sp2_sp3_31 C1B C2B CMB HMB1 150.000 20.0 6 -HIF const_21 C1B C2B C3B C4B 0.000 0.0 1 -HIF const_24 CMB C2B C3B CAB 0.000 0.0 1 -HIF sp2_sp3_38 C4B C3B CAB CBB -90.000 20.0 6 -HIF sp3_sp3_10 C3B CAB CBB HBB1 180.000 10.0 3 -HIF sp3_sp3_22 CIF C2C CAC CBC 60.000 10.0 3 -HIF sp3_sp3_31 CAC C2C CIF HIF1 60.000 10.0 3 -HIF sp2_sp3_11 OMC C3C C2C CAC -60.000 20.0 6 -HIF sp2_sp2_29 C2C C1C NC C4C 0.000 5.0 1 -HIF sp2_sp2_53 C3C C4C NC C1C 0.000 5.0 1 -HIF sp3_sp3_37 C2C CAC CBC HBC1 180.000 10.0 3 -HIF sp2_sp3_43 C1D C2D CMD HMD1 150.000 20.0 6 -HIF const_41 C1D C2D C3D C4D 0.000 0.0 1 -HIF const_44 CMD C2D C3D CAD 0.000 0.0 1 -HIF sp2_sp3_50 C4D C3D CAD CBD -90.000 20.0 6 -HIF sp3_sp3_46 C3D CAD CBD CGD 180.000 10.0 3 -HIF sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 -HIF const_55 C2D C1D ND C4D 0.000 0.0 1 -HIF const_35 C3D C4D ND C1D 0.000 0.0 1 -HIF const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HIF const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HIF sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HIF sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HIF sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HIF sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HIF const_37 C2D C3D C4D ND 0.000 0.0 1 -HIF const_40 CAD C3D C4D CHA 0.000 0.0 1 -HIF const_17 NB C1B C2B C3B 0.000 0.0 1 -HIF const_20 CHB C1B C2B CMB 0.000 0.0 1 -HIF sp2_sp2_65 C2B C1B CHB C4A 180.000 5.0 2 -HIF sp2_sp2_68 NB C1B CHB HHB 180.000 5.0 2 -HIF sp2_sp2_69 C3A C4A CHB C1B 180.000 5.0 2 -HIF sp2_sp2_72 NA C4A CHB HHB 180.000 5.0 2 -HIF const_11 C2A C3A C4A NA 0.000 0.0 1 -HIF const_14 CMA C3A C4A CHB 0.000 0.0 1 +HIF const_0 CHA C1A NA C4A 180.000 0.0 1 +HIF const_1 CHB C4A NA C1A 180.000 0.0 1 +HIF sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +HIF sp2_sp3_1 CHC C1C C2C CAC -60.000 20.0 6 +HIF sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +HIF const_2 CAB C3B C4B CHC 0.000 0.0 1 +HIF sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +HIF const_3 CHD C1D C2D CMD 0.000 0.0 1 +HIF sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +HIF sp2_sp2_5 OMC C3C C4C CHD 0.000 5.0 1 +HIF sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +HIF const_4 CAA C2A C3A CMA 0.000 0.0 1 +HIF sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HIF sp2_sp3_3 C4A C3A CMA HMA1 150.000 20.0 6 +HIF const_5 CHC C4B NB C1B 180.000 0.0 1 +HIF const_6 CHB C1B NB C4B 180.000 0.0 1 +HIF sp2_sp3_4 O1A CGA CBA CAA 120.000 20.0 6 +HIF sp2_sp3_5 C1B C2B CMB HMB1 150.000 20.0 6 +HIF const_7 CMB C2B C3B CAB 0.000 0.0 1 +HIF sp2_sp3_6 C4B C3B CAB CBB -90.000 20.0 6 +HIF sp3_sp3_2 C3B CAB CBB HBB1 180.000 10.0 3 +HIF sp3_sp3_3 CIF C2C CAC CBC 60.000 10.0 3 +HIF sp3_sp3_4 CAC C2C CIF HIF1 60.000 10.0 3 +HIF sp2_sp3_7 OMC C3C C2C CAC -60.000 20.0 6 +HIF sp2_sp2_6 CHC C1C NC C4C 180.000 5.0 1 +HIF sp2_sp2_7 CHD C4C NC C1C 180.000 5.0 1 +HIF sp3_sp3_5 C2C CAC CBC HBC1 180.000 10.0 3 +HIF sp2_sp3_8 C1D C2D CMD HMD1 150.000 20.0 6 +HIF const_8 CMD C2D C3D CAD 0.000 0.0 1 +HIF sp2_sp3_9 C4D C3D CAD CBD -90.000 20.0 6 +HIF sp3_sp3_6 C3D CAD CBD CGD 180.000 10.0 3 +HIF sp2_sp3_10 O1D CGD CBD CAD 120.000 20.0 6 +HIF const_9 CHD C1D ND C4D 180.000 0.0 1 +HIF const_10 CHA C4D ND C1D 180.000 0.0 1 +HIF const_11 CHA C1A C2A CAA 0.000 0.0 1 +HIF sp2_sp2_8 NA C1A CHA C4D 0.000 5.0 2 +HIF sp2_sp2_9 ND C4D CHA C1A 0.000 5.0 2 +HIF const_12 CAD C3D C4D CHA 0.000 0.0 1 +HIF const_13 CHB C1B C2B CMB 0.000 0.0 1 +HIF sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +HIF sp2_sp2_11 NA C4A CHB C1B 0.000 5.0 2 +HIF const_14 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -616,6 +605,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HIF plan-13 FE 0.060 +HIF plan-13 NA 0.060 +HIF plan-13 C1A 0.060 +HIF plan-13 C4A 0.060 +HIF plan-14 FE 0.060 +HIF plan-14 NB 0.060 +HIF plan-14 C1B 0.060 +HIF plan-14 C4B 0.060 +HIF plan-15 FE 0.060 +HIF plan-15 NC 0.060 +HIF plan-15 C1C 0.060 +HIF plan-15 C4C 0.060 +HIF plan-16 FE 0.060 +HIF plan-16 ND 0.060 +HIF plan-16 C4D 0.060 +HIF plan-16 C1D 0.060 HIF plan-1 C1A 0.020 HIF plan-1 C2A 0.020 HIF plan-1 C3A 0.020 @@ -711,14 +716,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HIF acedrg 290 "dictionary generator" -HIF acedrg_database 12 "data source" -HIF rdkit 2019.09.1 "Chemoinformatics tool" -HIF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HIF servalcat 0.4.62 'optimization tool' +HIF acedrg 311 'dictionary generator' +HIF 'acedrg_database' 12 'data source' +HIF rdkit 2019.09.1 'Chemoinformatics tool' +HIF servalcat 0.4.93 'optimization tool' +HIF metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HIR.cif b/h/HIR.cif index b7b22ca0a7..43185b0bd2 100644 --- a/h/HIR.cif +++ b/h/HIR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HIR HIR "methyliridium(III) mesoporphyrin" NON-POLYMER 74 44 . data_comp_HIR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HIR IR IR IR IR 4.00 33.494 -52.242 7.726 -HIR NB NB N NRD5 0 32.903 -51.594 5.891 -HIR ND ND N NRD5 0 34.089 -52.876 9.565 -HIR OH OH O O 0 30.577 -54.109 8.005 -HIR CH3 CH3 C C -2 31.762 -53.343 7.905 -HIR C1A C1A C CR5 0 32.773 -50.167 9.823 -HIR C1B C1B C CR5 0 31.957 -50.662 5.619 -HIR C1C C1C C CR5 0 34.698 -54.017 5.563 -HIR C1D C1D C CR5 0 34.553 -54.109 9.897 -HIR C2A C2A C CR5 0 32.061 -48.995 9.991 -HIR C2B C2B C CR5 0 31.812 -50.515 4.241 -HIR C2C C2C C CR5 0 35.297 -55.258 5.366 -HIR C2D C2D C CR5 0 34.794 -54.157 11.250 -HIR C3A C3A C CR5 0 31.405 -48.750 8.818 -HIR C3B C3B C CR5 0 32.724 -51.406 3.618 -HIR C3C C3C C CR5 0 35.448 -55.870 6.628 -HIR C3D C3D C CR5 0 34.449 -52.940 11.766 -HIR C4A C4A C CR5 0 31.706 -49.779 7.959 -HIR C4B C4B C CR5 0 33.361 -52.064 4.667 -HIR C4C C4C C CR5 0 34.850 -54.996 7.535 -HIR C4D C4D C CR5 0 34.037 -52.151 10.711 -HIR CAA CAA C CH2 0 32.017 -48.151 11.239 -HIR CAB CAB C C1 0 32.950 -51.702 2.179 -HIR CAC CAC C C1 0 36.018 -57.226 6.833 -HIR CAD CAD C CH2 0 34.521 -52.517 13.211 -HIR CBA CBA C CH2 0 30.921 -48.557 12.220 -HIR CBB CBB C C2 0 32.812 -50.982 1.088 -HIR CBC CBC C C2 0 35.713 -58.171 7.688 -HIR CBD CBD C CH2 0 35.818 -51.816 13.604 -HIR CGA CGA C C 0 30.860 -47.711 13.489 -HIR CGD CGD C C 0 35.958 -51.538 15.098 -HIR CHA CHA C C1 0 33.570 -50.834 10.760 -HIR CHB CHB C C1 0 31.302 -49.947 6.628 -HIR CHC CHC C C1 0 34.346 -53.073 4.591 -HIR CHD CHD C C1 0 34.768 -55.110 8.941 -HIR CMA CMA C CH3 0 30.516 -47.565 8.535 -HIR CMB CMB C CH3 0 30.868 -49.573 3.543 -HIR CMC CMC C CH3 0 35.742 -55.856 4.058 -HIR CMD CMD C CH3 0 35.318 -55.333 12.035 -HIR NA NA N NRD5 -1 32.560 -50.644 8.570 -HIR NC NC N NRD5 -1 34.420 -53.844 6.882 -HIR O1A O1A O O 0 30.274 -46.610 13.431 -HIR O1D O1D O OC -1 35.364 -50.544 15.566 -HIR O2A O2A O OC -1 31.399 -48.163 14.522 -HIR O2D O2D O O 0 36.660 -52.317 15.777 -HIR H2 H2 H H 0 31.891 -47.208 10.999 -HIR H3 H3 H H 0 32.884 -48.203 11.699 -HIR H4 H4 H H 0 33.342 -52.542 1.998 -HIR H5 H5 H H 0 36.652 -57.507 6.193 -HIR H6 H6 H H 0 34.399 -53.299 13.792 -HIR H7 H7 H H 0 33.771 -51.913 13.408 -HIR H8 H8 H H 0 31.059 -49.498 12.477 -HIR H9 H9 H H 0 30.051 -48.500 11.764 -HIR H10 H10 H H 0 33.028 -51.356 0.250 -HIR H11 H11 H H 0 32.486 -50.099 1.138 -HIR H12 H12 H H 0 36.177 -58.992 7.665 -HIR H13 H13 H H 0 35.040 -58.029 8.333 -HIR H14 H14 H H 0 35.876 -50.960 13.119 -HIR H15 H15 H H 0 36.579 -52.371 13.315 -HIR H16 H16 H H 0 33.732 -50.375 11.571 -HIR H17 H17 H H 0 30.568 -49.419 6.351 -HIR H18 H18 H H 0 34.722 -53.200 3.732 -HIR H19 H19 H H 0 34.981 -55.963 9.286 -HIR H20 H20 H H 0 30.016 -47.327 9.331 -HIR H21 H21 H H 0 29.888 -47.780 7.828 -HIR H22 H22 H H 0 31.061 -46.809 8.261 -HIR H23 H23 H H 0 30.060 -49.463 4.068 -HIR H24 H24 H H 0 30.628 -49.932 2.674 -HIR H25 H25 H H 0 31.297 -48.710 3.427 -HIR H26 H26 H H 0 36.586 -56.321 4.176 -HIR H27 H27 H H 0 35.864 -55.159 3.395 -HIR H28 H28 H H 0 35.072 -56.483 3.743 -HIR H29 H29 H H 0 35.880 -55.024 12.763 -HIR H30 H30 H H 0 35.846 -55.908 11.459 -HIR H31 H31 H H 0 34.573 -55.839 12.398 +HIR IR IR IR IR 4.00 33.574 -52.205 7.700 +HIR NB NB N NRD5 1 32.801 -51.630 5.905 +HIR ND ND N NRD5 1 34.259 -52.825 9.515 +HIR OH OH O O 0 30.799 -53.856 8.275 +HIR CH3 CH3 C C -2 31.832 -53.243 8.060 +HIR C1A C1A C CR5 0 32.644 -50.313 9.913 +HIR C1B C1B C CR5 0 32.189 -50.450 5.620 +HIR C1C C1C C CR5 0 34.152 -54.308 5.557 +HIR C1D C1D C CR5 0 35.126 -53.848 9.757 +HIR C2A C2A C CR5 0 32.044 -49.085 10.111 +HIR C2B C2B C CR5 0 31.821 -50.399 4.278 +HIR C2C C2C C CR5 0 34.844 -55.493 5.332 +HIR C2D C2D C CR5 0 35.378 -53.939 11.105 +HIR C3A C3A C CR5 0 31.717 -48.599 8.882 +HIR C3B C3B C CR5 0 32.159 -51.642 3.694 +HIR C3C C3C C CR5 0 35.557 -55.811 6.504 +HIR C3D C3D C CR5 0 34.673 -52.945 11.717 +HIR C4A C4A C CR5 0 32.162 -49.505 7.950 +HIR C4B C4B C CR5 0 32.794 -52.348 4.714 +HIR C4C C4C C CR5 0 35.187 -54.826 7.420 +HIR C4D C4D C CR5 0 33.980 -52.273 10.729 +HIR CAA CAA C CH2 0 31.774 -48.423 11.438 +HIR CAB CAB C C1 0 32.019 -52.128 2.290 +HIR CAC CAC C C1 0 36.399 -57.034 6.651 +HIR CAD CAD C CH2 0 34.653 -52.636 13.193 +HIR CBA CBA C CH2 0 30.438 -48.807 12.069 +HIR CBB CBB C C2 0 31.786 -51.539 1.137 +HIR CBC CBC C C2 0 37.315 -57.407 7.515 +HIR CBD CBD C CH2 0 35.694 -51.608 13.627 +HIR CGA CGA C C 0 30.074 -48.009 13.318 +HIR CGD CGD C C 0 35.642 -51.238 15.106 +HIR CHA CHA C C1 0 33.161 -51.158 10.891 +HIR CHB CHB C C1 0 32.020 -49.439 6.565 +HIR CHC CHC C C1 0 33.338 -53.642 4.641 +HIR CHD CHD C C1 0 35.604 -54.690 8.754 +HIR CMA CMA C CH3 0 31.026 -47.284 8.625 +HIR CMB CMB C CH3 0 31.102 -49.266 3.597 +HIR CMC CMC C CH3 0 34.911 -56.270 4.043 +HIR CMD CMD C CH3 0 36.266 -54.943 11.797 +HIR NA NA N NRD5 -1 32.726 -50.576 8.579 +HIR NC NC N NRD5 -1 34.337 -53.885 6.837 +HIR O1A O1A O O 0 29.420 -46.955 13.169 +HIR O1D O1D O OC -1 34.901 -50.292 15.448 +HIR O2A O2A O OC -1 30.447 -48.450 14.425 +HIR O2D O2D O O 0 36.342 -51.899 15.901 +HIR H2 H2 H H 0 31.804 -47.446 11.336 +HIR H3 H3 H H 0 32.493 -48.651 12.068 +HIR H4 H4 H H 0 32.081 -53.064 2.183 +HIR H5 H5 H H 0 36.234 -57.715 6.018 +HIR H6 H6 H H 0 34.793 -53.461 13.707 +HIR H7 H7 H H 0 33.763 -52.307 13.447 +HIR H8 H8 H H 0 30.463 -49.763 12.305 +HIR H9 H9 H H 0 29.726 -48.686 11.401 +HIR H10 H10 H H 0 31.695 -52.060 0.356 +HIR H11 H11 H H 0 31.741 -50.600 1.082 +HIR H12 H12 H H 0 37.697 -58.267 7.449 +HIR H13 H13 H H 0 37.619 -56.808 8.175 +HIR H14 H14 H H 0 35.571 -50.789 13.094 +HIR H15 H15 H H 0 36.591 -51.961 13.424 +HIR H16 H16 H H 0 32.882 -50.972 11.776 +HIR H17 H17 H H 0 31.843 -48.578 6.213 +HIR H18 H18 H H 0 33.070 -54.151 3.891 +HIR H19 H19 H H 0 36.348 -55.221 8.990 +HIR H20 H20 H H 0 30.263 -47.192 9.218 +HIR H21 H21 H H 0 30.714 -47.239 7.708 +HIR H22 H22 H H 0 31.647 -46.554 8.787 +HIR H23 H23 H H 0 30.549 -48.789 4.237 +HIR H24 H24 H H 0 30.532 -49.615 2.894 +HIR H25 H25 H H 0 31.749 -48.654 3.212 +HIR H26 H26 H H 0 35.796 -56.652 3.931 +HIR H27 H27 H H 0 34.730 -55.685 3.291 +HIR H28 H28 H H 0 34.253 -56.984 4.060 +HIR H29 H29 H H 0 36.681 -54.541 12.576 +HIR H30 H30 H H 0 36.966 -55.241 11.195 +HIR H31 H31 H H 0 35.736 -55.708 12.075 loop_ _chem_comp_acedrg.comp_id @@ -186,11 +185,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HIR NB IR SING n 2.03 0.01 2.03 0.01 -HIR NC IR SING n 2.03 0.01 2.03 0.01 -HIR IR CH3 SING n 2.06 0.03 2.06 0.03 -HIR IR NA SING n 2.03 0.01 2.03 0.01 -HIR IR ND SING n 2.03 0.01 2.03 0.01 +HIR NB IR SINGLE n 2.03 0.01 2.03 0.01 +HIR NC IR SINGLE n 2.03 0.01 2.03 0.01 +HIR IR CH3 SINGLE n 2.06 0.03 2.06 0.03 +HIR IR NA SINGLE n 2.03 0.01 2.03 0.01 +HIR IR ND SINGLE n 2.03 0.01 2.03 0.01 HIR CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 HIR C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 HIR C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 @@ -214,7 +213,7 @@ HIR C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 HIR C4C CHD DOUBLE n 1.407 0.0200 1.407 0.0200 HIR C4A NA SINGLE y 1.350 0.0200 1.350 0.0200 HIR C3A C4A DOUBLE y 1.361 0.0165 1.361 0.0165 -HIR OH CH3 DOUBLE n 1.414 0.0200 1.414 0.0200 +HIR OH CH3 DOUBLE n 1.220 0.0200 1.220 0.0200 HIR C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 HIR C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 HIR C1D CHD SINGLE n 1.393 0.0200 1.393 0.0200 @@ -276,147 +275,155 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HIR IR CH3 OH 180.00 5.0 -HIR C4B NB C1B 105.796 3.00 -HIR C1D ND C4D 105.249 3.00 -HIR NA C1A C2A 108.743 1.50 -HIR NA C1A CHA 122.751 3.00 -HIR C2A C1A CHA 128.506 3.00 -HIR C2B C1B NB 109.291 1.50 -HIR C2B C1B CHB 128.232 3.00 -HIR NB C1B CHB 122.477 3.00 -HIR CHC C1C C2C 128.232 3.00 -HIR CHC C1C NC 122.477 3.00 -HIR C2C C1C NC 109.291 1.50 -HIR CHD C1D ND 122.751 3.00 -HIR CHD C1D C2D 128.506 3.00 -HIR ND C1D C2D 108.743 1.50 -HIR C3A C2A C1A 108.632 3.00 -HIR C3A C2A CAA 125.990 1.50 -HIR C1A C2A CAA 125.377 3.00 -HIR CMB C2B C3B 125.036 3.00 -HIR CMB C2B C1B 126.778 1.50 -HIR C3B C2B C1B 108.186 3.00 -HIR CMC C2C C1C 126.778 1.50 -HIR CMC C2C C3C 125.036 3.00 -HIR C1C C2C C3C 108.186 3.00 -HIR C1D C2D C3D 108.632 3.00 -HIR C1D C2D CMD 126.624 1.50 -HIR C3D C2D CMD 124.744 3.00 -HIR C4A C3A CMA 126.624 1.50 -HIR C4A C3A C2A 108.632 3.00 -HIR CMA C3A C2A 124.744 3.00 -HIR CAB C3B C2B 125.770 3.00 -HIR CAB C3B C4B 126.798 3.00 -HIR C2B C3B C4B 107.432 3.00 -HIR C2C C3C CAC 125.770 3.00 -HIR C2C C3C C4C 107.432 3.00 -HIR CAC C3C C4C 126.798 3.00 -HIR C4D C3D C2D 108.632 3.00 -HIR C4D C3D CAD 125.377 3.00 -HIR C2D C3D CAD 125.990 1.50 -HIR CHB C4A NA 122.751 3.00 -HIR CHB C4A C3A 128.506 3.00 -HIR NA C4A C3A 108.743 1.50 -HIR C3B C4B CHC 128.949 3.00 -HIR C3B C4B NB 109.294 2.29 -HIR CHC C4B NB 121.757 3.00 -HIR C3C C4C NC 109.294 2.29 -HIR C3C C4C CHD 128.949 3.00 -HIR NC C4C CHD 121.757 3.00 -HIR ND C4D CHA 122.751 3.00 -HIR ND C4D C3D 108.743 1.50 -HIR CHA C4D C3D 128.506 3.00 -HIR C2A CAA CBA 113.932 3.00 -HIR C2A CAA H2 109.001 1.50 -HIR C2A CAA H3 109.001 1.50 -HIR CBA CAA H2 108.631 1.50 -HIR CBA CAA H3 108.631 1.50 -HIR H2 CAA H3 107.419 2.31 -HIR CBB CAB C3B 127.109 3.00 -HIR CBB CAB H4 116.872 2.59 -HIR C3B CAB H4 116.019 1.61 -HIR C3C CAC CBC 127.109 3.00 -HIR C3C CAC H5 116.019 1.61 -HIR CBC CAC H5 116.872 2.59 -HIR C3D CAD CBD 113.932 3.00 -HIR C3D CAD H6 109.001 1.50 -HIR C3D CAD H7 109.001 1.50 -HIR CBD CAD H6 108.631 1.50 -HIR CBD CAD H7 108.631 1.50 -HIR H6 CAD H7 107.419 2.31 -HIR CAA CBA CGA 114.716 3.00 -HIR CAA CBA H8 108.790 1.50 -HIR CAA CBA H9 108.790 1.50 -HIR CGA CBA H8 108.586 1.50 -HIR CGA CBA H9 108.586 1.50 -HIR H8 CBA H9 107.505 1.50 -HIR CAB CBB H10 119.970 1.50 -HIR CAB CBB H11 119.970 1.50 -HIR H10 CBB H11 120.061 1.50 -HIR CAC CBC H12 119.970 1.50 -HIR CAC CBC H13 119.970 1.50 -HIR H12 CBC H13 120.061 1.50 -HIR CAD CBD CGD 114.716 3.00 -HIR CAD CBD H14 108.790 1.50 -HIR CAD CBD H15 108.790 1.50 -HIR CGD CBD H14 108.586 1.50 -HIR CGD CBD H15 108.586 1.50 -HIR H14 CBD H15 107.505 1.50 -HIR CBA CGA O1A 117.968 3.00 -HIR CBA CGA O2A 117.968 3.00 -HIR O1A CGA O2A 124.063 1.82 -HIR CBD CGD O2D 117.968 3.00 -HIR CBD CGD O1D 117.968 3.00 -HIR O2D CGD O1D 124.063 1.82 -HIR C1A CHA C4D 124.237 3.00 -HIR C1A CHA H16 117.882 3.00 -HIR C4D CHA H16 117.882 3.00 -HIR C1B CHB C4A 124.237 3.00 -HIR C1B CHB H17 117.882 3.00 -HIR C4A CHB H17 117.882 3.00 -HIR C4B CHC C1C 124.237 3.00 -HIR C4B CHC H18 117.882 3.00 -HIR C1C CHC H18 117.882 3.00 -HIR C4C CHD C1D 124.237 3.00 -HIR C4C CHD H19 117.882 3.00 -HIR C1D CHD H19 117.882 3.00 -HIR C3A CMA H20 109.572 1.50 -HIR C3A CMA H21 109.572 1.50 -HIR C3A CMA H22 109.572 1.50 -HIR H20 CMA H21 109.322 1.87 -HIR H20 CMA H22 109.322 1.87 -HIR H21 CMA H22 109.322 1.87 -HIR C2B CMB H23 109.572 1.50 -HIR C2B CMB H24 109.572 1.50 -HIR C2B CMB H25 109.572 1.50 -HIR H23 CMB H24 109.322 1.87 -HIR H23 CMB H25 109.322 1.87 -HIR H24 CMB H25 109.322 1.87 -HIR C2C CMC H26 109.572 1.50 -HIR C2C CMC H27 109.572 1.50 -HIR C2C CMC H28 109.572 1.50 -HIR H26 CMC H27 109.322 1.87 -HIR H26 CMC H28 109.322 1.87 -HIR H27 CMC H28 109.322 1.87 -HIR C2D CMD H29 109.572 1.50 -HIR C2D CMD H30 109.572 1.50 -HIR C2D CMD H31 109.572 1.50 -HIR H29 CMD H30 109.322 1.87 -HIR H29 CMD H31 109.322 1.87 -HIR H30 CMD H31 109.322 1.87 -HIR C4A NA C1A 105.249 3.00 -HIR C1C NC C4C 105.796 3.00 -HIR NC IR ND 90.0 5.0 -HIR NC IR NB 90.0 5.0 -HIR NC IR CH3 90.0 5.0 -HIR NC IR NA 180.0 5.0 -HIR ND IR NB 180.0 5.0 -HIR ND IR CH3 90.0 5.0 -HIR ND IR NA 90.0 5.0 -HIR NB IR CH3 90.0 5.0 -HIR NB IR NA 90.0 5.0 -HIR CH3 IR NA 90.0 5.0 +HIR IR NB C4B 127.1020 5.0 +HIR IR NB C1B 127.1020 5.0 +HIR IR NC C1C 127.1020 5.0 +HIR IR NC C4C 127.1020 5.0 +HIR IR CH3 OH 180.00 5.0 +HIR IR NA C4A 127.3755 5.0 +HIR IR NA C1A 127.3755 5.0 +HIR IR ND C1D 127.3755 5.0 +HIR IR ND C4D 127.3755 5.0 +HIR C4B NB C1B 105.796 3.00 +HIR C1D ND C4D 105.249 3.00 +HIR NA C1A C2A 108.743 1.50 +HIR NA C1A CHA 122.751 3.00 +HIR C2A C1A CHA 128.506 3.00 +HIR C2B C1B NB 109.291 1.50 +HIR C2B C1B CHB 128.232 3.00 +HIR NB C1B CHB 122.477 3.00 +HIR CHC C1C C2C 128.232 3.00 +HIR CHC C1C NC 122.477 3.00 +HIR C2C C1C NC 109.291 1.50 +HIR CHD C1D ND 122.751 3.00 +HIR CHD C1D C2D 128.506 3.00 +HIR ND C1D C2D 108.743 1.50 +HIR C3A C2A C1A 108.632 3.00 +HIR C3A C2A CAA 125.990 1.50 +HIR C1A C2A CAA 125.377 3.00 +HIR CMB C2B C3B 125.036 3.00 +HIR CMB C2B C1B 126.778 1.50 +HIR C3B C2B C1B 108.186 3.00 +HIR CMC C2C C1C 126.778 1.50 +HIR CMC C2C C3C 125.036 3.00 +HIR C1C C2C C3C 108.186 3.00 +HIR C1D C2D C3D 108.632 3.00 +HIR C1D C2D CMD 126.624 1.50 +HIR C3D C2D CMD 124.744 3.00 +HIR C4A C3A CMA 126.624 1.50 +HIR C4A C3A C2A 108.632 3.00 +HIR CMA C3A C2A 124.744 3.00 +HIR CAB C3B C2B 125.770 3.00 +HIR CAB C3B C4B 126.798 3.00 +HIR C2B C3B C4B 107.432 3.00 +HIR C2C C3C CAC 125.770 3.00 +HIR C2C C3C C4C 107.432 3.00 +HIR CAC C3C C4C 126.798 3.00 +HIR C4D C3D C2D 108.632 3.00 +HIR C4D C3D CAD 125.377 3.00 +HIR C2D C3D CAD 125.990 1.50 +HIR CHB C4A NA 122.751 3.00 +HIR CHB C4A C3A 128.506 3.00 +HIR NA C4A C3A 108.743 1.50 +HIR C3B C4B CHC 128.949 3.00 +HIR C3B C4B NB 109.294 2.29 +HIR CHC C4B NB 121.757 3.00 +HIR C3C C4C NC 109.294 2.29 +HIR C3C C4C CHD 128.949 3.00 +HIR NC C4C CHD 121.757 3.00 +HIR ND C4D CHA 122.751 3.00 +HIR ND C4D C3D 108.743 1.50 +HIR CHA C4D C3D 128.506 3.00 +HIR C2A CAA CBA 113.932 3.00 +HIR C2A CAA H2 109.001 1.50 +HIR C2A CAA H3 109.001 1.50 +HIR CBA CAA H2 108.631 1.50 +HIR CBA CAA H3 108.631 1.50 +HIR H2 CAA H3 107.419 2.31 +HIR CBB CAB C3B 127.109 3.00 +HIR CBB CAB H4 116.872 2.59 +HIR C3B CAB H4 116.019 1.61 +HIR C3C CAC CBC 127.109 3.00 +HIR C3C CAC H5 116.019 1.61 +HIR CBC CAC H5 116.872 2.59 +HIR C3D CAD CBD 113.932 3.00 +HIR C3D CAD H6 109.001 1.50 +HIR C3D CAD H7 109.001 1.50 +HIR CBD CAD H6 108.631 1.50 +HIR CBD CAD H7 108.631 1.50 +HIR H6 CAD H7 107.419 2.31 +HIR CAA CBA CGA 114.716 3.00 +HIR CAA CBA H8 108.790 1.50 +HIR CAA CBA H9 108.790 1.50 +HIR CGA CBA H8 108.586 1.50 +HIR CGA CBA H9 108.586 1.50 +HIR H8 CBA H9 107.505 1.50 +HIR CAB CBB H10 119.970 1.50 +HIR CAB CBB H11 119.970 1.50 +HIR H10 CBB H11 120.061 1.50 +HIR CAC CBC H12 119.970 1.50 +HIR CAC CBC H13 119.970 1.50 +HIR H12 CBC H13 120.061 1.50 +HIR CAD CBD CGD 114.716 3.00 +HIR CAD CBD H14 108.790 1.50 +HIR CAD CBD H15 108.790 1.50 +HIR CGD CBD H14 108.586 1.50 +HIR CGD CBD H15 108.586 1.50 +HIR H14 CBD H15 107.505 1.50 +HIR CBA CGA O1A 117.968 3.00 +HIR CBA CGA O2A 117.968 3.00 +HIR O1A CGA O2A 124.063 1.82 +HIR CBD CGD O2D 117.968 3.00 +HIR CBD CGD O1D 117.968 3.00 +HIR O2D CGD O1D 124.063 1.82 +HIR C1A CHA C4D 124.237 3.00 +HIR C1A CHA H16 117.882 3.00 +HIR C4D CHA H16 117.882 3.00 +HIR C1B CHB C4A 124.237 3.00 +HIR C1B CHB H17 117.882 3.00 +HIR C4A CHB H17 117.882 3.00 +HIR C4B CHC C1C 124.237 3.00 +HIR C4B CHC H18 117.882 3.00 +HIR C1C CHC H18 117.882 3.00 +HIR C4C CHD C1D 124.237 3.00 +HIR C4C CHD H19 117.882 3.00 +HIR C1D CHD H19 117.882 3.00 +HIR C3A CMA H20 109.572 1.50 +HIR C3A CMA H21 109.572 1.50 +HIR C3A CMA H22 109.572 1.50 +HIR H20 CMA H21 109.322 1.87 +HIR H20 CMA H22 109.322 1.87 +HIR H21 CMA H22 109.322 1.87 +HIR C2B CMB H23 109.572 1.50 +HIR C2B CMB H24 109.572 1.50 +HIR C2B CMB H25 109.572 1.50 +HIR H23 CMB H24 109.322 1.87 +HIR H23 CMB H25 109.322 1.87 +HIR H24 CMB H25 109.322 1.87 +HIR C2C CMC H26 109.572 1.50 +HIR C2C CMC H27 109.572 1.50 +HIR C2C CMC H28 109.572 1.50 +HIR H26 CMC H27 109.322 1.87 +HIR H26 CMC H28 109.322 1.87 +HIR H27 CMC H28 109.322 1.87 +HIR C2D CMD H29 109.572 1.50 +HIR C2D CMD H30 109.572 1.50 +HIR C2D CMD H31 109.572 1.50 +HIR H29 CMD H30 109.322 1.87 +HIR H29 CMD H31 109.322 1.87 +HIR H30 CMD H31 109.322 1.87 +HIR C4A NA C1A 105.249 3.00 +HIR C1C NC C4C 105.796 3.00 +HIR NC IR ND 90.01 1.25 +HIR NC IR NB 90.01 1.25 +HIR NC IR CH3 90.64 3.25 +HIR NC IR NA 176.22 1.82 +HIR ND IR NB 176.22 1.82 +HIR ND IR CH3 90.64 3.25 +HIR ND IR NA 90.01 1.25 +HIR NB IR CH3 90.64 3.25 +HIR NB IR NA 90.01 1.25 +HIR CH3 IR NA 90.64 3.25 loop_ _chem_comp_tor.comp_id @@ -428,78 +435,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HIR const_13 C3B C4B NB C1B 0.000 0.0 1 -HIR const_73 C2B C1B NB C4B 0.000 0.0 1 -HIR const_31 C1C C2C C3C C4C 0.000 0.0 1 -HIR const_34 CMC C2C C3C CAC 0.000 0.0 1 -HIR sp2_sp3_7 C1C C2C CMC H26 150.000 20.0 6 -HIR const_47 C1D C2D C3D C4D 0.000 0.0 1 -HIR const_50 CMD C2D C3D CAD 0.000 0.0 1 -HIR sp2_sp3_25 C1D C2D CMD H29 150.000 20.0 6 -HIR const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 -HIR const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 -HIR sp2_sp3_13 C4A C3A CMA H20 150.000 20.0 6 -HIR const_15 C2B C3B C4B NB 0.000 0.0 1 -HIR const_18 CAB C3B C4B CHC 0.000 0.0 1 -HIR sp2_sp2_59 C2B C3B CAB CBB 180.000 5.0 2 -HIR sp2_sp2_62 C4B C3B CAB H4 180.000 5.0 2 -HIR const_35 C2C C3C C4C NC 0.000 0.0 1 -HIR const_38 CAC C3C C4C CHD 0.000 0.0 1 -HIR sp2_sp2_79 C2C C3C CAC CBC 180.000 5.0 2 -HIR sp2_sp2_82 C4C C3C CAC H5 180.000 5.0 2 -HIR const_51 C2D C3D C4D ND 0.000 0.0 1 -HIR const_54 CAD C3D C4D CHA 0.000 0.0 1 -HIR sp2_sp3_32 C4D C3D CAD CBD -90.000 20.0 6 -HIR sp2_sp2_83 C3A C4A CHB C1B 180.000 5.0 2 -HIR sp2_sp2_86 NA C4A CHB H17 180.000 5.0 2 -HIR const_sp2_sp2_3 C3A C4A NA C1A 0.000 0.0 1 -HIR sp2_sp2_63 C3B C4B CHC C1C 180.000 5.0 2 -HIR sp2_sp2_66 NB C4B CHC H18 180.000 5.0 2 -HIR sp2_sp2_91 C3C C4C CHD C1D 180.000 5.0 2 -HIR sp2_sp2_94 NC C4C CHD H19 180.000 5.0 2 -HIR const_39 C3C C4C NC C1C 0.000 0.0 1 -HIR sp2_sp2_109 C3D C4D CHA C1A 180.000 5.0 2 -HIR sp2_sp2_112 ND C4D CHA H16 180.000 5.0 2 -HIR const_99 C3D C4D ND C1D 0.000 0.0 1 -HIR const_41 C2D C1D ND C4D 0.000 0.0 1 -HIR sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HIR sp2_sp2_55 C3B CAB CBB H10 180.000 5.0 2 -HIR sp2_sp2_58 H4 CAB CBB H11 180.000 5.0 2 -HIR sp2_sp2_87 C3C CAC CBC H12 180.000 5.0 2 -HIR sp2_sp2_90 H5 CAC CBC H13 180.000 5.0 2 -HIR sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HIR sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 -HIR sp2_sp3_44 O2D CGD CBD CAD 120.000 20.0 6 -HIR sp2_sp2_105 C2A C1A CHA C4D 180.000 5.0 2 -HIR sp2_sp2_108 NA C1A CHA H16 180.000 5.0 2 -HIR const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HIR const_101 NA C1A C2A C3A 0.000 0.0 1 -HIR const_104 CHA C1A C2A CAA 0.000 0.0 1 -HIR sp2_sp2_75 C2B C1B CHB C4A 180.000 5.0 2 -HIR sp2_sp2_78 NB C1B CHB H17 180.000 5.0 2 -HIR const_23 NB C1B C2B C3B 0.000 0.0 1 -HIR const_26 CHB C1B C2B CMB 0.000 0.0 1 -HIR const_27 NC C1C C2C C3C 0.000 0.0 1 -HIR const_30 CHC C1C C2C CMC 0.000 0.0 1 -HIR sp2_sp2_67 C2C C1C CHC C4B 180.000 5.0 2 -HIR sp2_sp2_70 NC C1C CHC H18 180.000 5.0 2 -HIR const_71 C2C C1C NC C4C 0.000 0.0 1 -HIR const_43 ND C1D C2D C3D 0.000 0.0 1 -HIR const_46 CHD C1D C2D CMD 0.000 0.0 1 -HIR sp2_sp2_95 C2D C1D CHD C4C 180.000 5.0 2 -HIR sp2_sp2_98 ND C1D CHD H19 180.000 5.0 2 -HIR const_sp2_sp2_9 C1A C2A C3A C4A 0.000 0.0 1 -HIR const_12 CAA C2A C3A CMA 0.000 0.0 1 -HIR sp2_sp3_20 C3A C2A CAA CBA -90.000 20.0 6 -HIR const_19 C1B C2B C3B C4B 0.000 0.0 1 -HIR const_22 CMB C2B C3B CAB 0.000 0.0 1 -HIR sp2_sp3_1 C3B C2B CMB H23 150.000 20.0 6 +HIR const_0 CHC C4B NB C1B 180.000 0.0 1 +HIR const_1 CHB C1B NB C4B 180.000 0.0 1 +HIR const_2 CMC C2C C3C CAC 0.000 0.0 1 +HIR sp2_sp3_1 C1C C2C CMC H26 150.000 20.0 6 +HIR const_3 CMD C2D C3D CAD 0.000 0.0 1 +HIR sp2_sp3_2 C1D C2D CMD H29 150.000 20.0 6 +HIR const_4 CMA C3A C4A CHB 0.000 0.0 1 +HIR sp2_sp3_3 C4A C3A CMA H20 150.000 20.0 6 +HIR const_5 CAB C3B C4B CHC 0.000 0.0 1 +HIR sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +HIR const_6 CAC C3C C4C CHD 0.000 0.0 1 +HIR sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +HIR const_7 CAD C3D C4D CHA 0.000 0.0 1 +HIR sp2_sp3_4 C4D C3D CAD CBD -90.000 20.0 6 +HIR sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +HIR const_8 CHB C4A NA C1A 180.000 0.0 1 +HIR sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +HIR sp2_sp2_5 C3C C4C CHD C1D 180.000 5.0 2 +HIR const_9 CHD C4C NC C1C 180.000 0.0 1 +HIR sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +HIR const_10 CHA C4D ND C1D 180.000 0.0 1 +HIR const_11 CHD C1D ND C4D 180.000 0.0 1 +HIR sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HIR sp2_sp2_7 C3B CAB CBB H10 180.000 5.0 2 +HIR sp2_sp2_8 C3C CAC CBC H12 180.000 5.0 2 +HIR sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HIR sp2_sp3_5 O1A CGA CBA CAA 120.000 20.0 6 +HIR sp2_sp3_6 O2D CGD CBD CAD 120.000 20.0 6 +HIR sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +HIR const_12 CHA C1A NA C4A 180.000 0.0 1 +HIR const_13 CHA C1A C2A CAA 0.000 0.0 1 +HIR sp2_sp2_10 C2B C1B CHB C4A 180.000 5.0 2 +HIR const_14 CHB C1B C2B CMB 0.000 0.0 1 +HIR const_15 CHC C1C C2C CMC 0.000 0.0 1 +HIR sp2_sp2_11 C2C C1C CHC C4B 180.000 5.0 2 +HIR const_16 CHC C1C NC C4C 180.000 0.0 1 +HIR const_17 CHD C1D C2D CMD 0.000 0.0 1 +HIR sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HIR const_18 CAA C2A C3A CMA 0.000 0.0 1 +HIR sp2_sp3_7 C3A C2A CAA CBA -90.000 20.0 6 +HIR const_19 CMB C2B C3B CAB 0.000 0.0 1 +HIR sp2_sp3_8 C3B C2B CMB H23 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HIR plan-15 IR 0.060 +HIR plan-15 NB 0.060 +HIR plan-15 C4B 0.060 +HIR plan-15 C1B 0.060 +HIR plan-16 IR 0.060 +HIR plan-16 NC 0.060 +HIR plan-16 C1C 0.060 +HIR plan-16 C4C 0.060 +HIR plan-17 IR 0.060 +HIR plan-17 NA 0.060 +HIR plan-17 C4A 0.060 +HIR plan-17 C1A 0.060 +HIR plan-18 IR 0.060 +HIR plan-18 ND 0.060 +HIR plan-18 C1D 0.060 +HIR plan-18 C4D 0.060 HIR plan-1 C1B 0.020 HIR plan-1 C2B 0.020 HIR plan-1 C3B 0.020 @@ -608,14 +607,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HIR acedrg 290 "dictionary generator" -HIR acedrg_database 12 "data source" -HIR rdkit 2019.09.1 "Chemoinformatics tool" -HIR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HIR servalcat 0.4.62 'optimization tool' +HIR acedrg 311 'dictionary generator' +HIR 'acedrg_database' 12 'data source' +HIR rdkit 2019.09.1 'Chemoinformatics tool' +HIR servalcat 0.4.93 'optimization tool' +HIR metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HKL.cif b/h/HKL.cif index 90ecf69194..206b0e2a86 100644 --- a/h/HKL.cif +++ b/h/HKL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HKL HKL "Fe(III) pyropheophorbide-a methyl ester" NON-POLYMER 75 41 . data_comp_HKL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,82 +20,82 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HKL FE FE FE FE 2.00 -18.685 6.743 15.037 -HKL N1 N1 N NRD5 -1 -20.113 5.386 14.615 -HKL C1 C1 C CR5 0 -21.383 5.371 15.090 -HKL C2 C2 C CR5 0 -21.923 4.095 14.969 -HKL C7 C7 C CR5 0 -19.856 4.115 14.125 -HKL C6 C6 C C2 0 -21.587 0.811 14.582 -HKL C5 C5 C C1 0 -20.984 1.834 14.022 -HKL C4 C4 C CR5 0 -20.925 3.267 14.400 -HKL C3 C3 C CH3 0 -23.300 3.668 15.395 -HKL N2 N2 N NRD5 0 -17.147 5.461 14.572 -HKL O1 O1 O O 0 -16.199 12.145 17.441 -HKL C21 C21 C CR5 0 -16.860 11.245 16.977 -HKL C20 C20 C CR55 0 -16.443 9.930 16.499 -HKL C23 C23 C CR55 0 -17.552 9.245 16.039 -HKL C24 C24 C CR5 0 -18.778 9.986 16.154 -HKL C22 C22 C CH2 0 -18.389 11.305 16.783 -HKL C18 C18 C CR5 0 -15.335 9.067 16.318 -HKL C19 C19 C CH3 0 -13.923 9.398 16.677 -HKL C17 C17 C CR5 0 -15.845 7.877 15.748 -HKL N3 N3 N NRD5 -1 -17.214 7.996 15.579 -HKL C16 C16 C C1 0 -15.195 6.711 15.364 -HKL C15 C15 C CR5 0 -15.792 5.591 14.750 -HKL C12 C12 C CR5 0 -15.155 4.488 14.219 -HKL C13 C13 C CH2 0 -13.667 4.242 14.213 -HKL C14 C14 C CH3 0 -13.181 3.559 15.485 -HKL C10 C10 C CR5 0 -16.122 3.658 13.725 -HKL C11 C11 C CH3 0 -15.882 2.327 13.056 -HKL C9 C9 C CR5 0 -17.336 4.273 13.925 -HKL C8 C8 C C1 0 -18.600 3.766 13.594 -HKL C34 C34 C C1 0 -21.996 6.560 15.620 -HKL N4 N4 N NRD5 0 -20.141 8.127 15.487 -HKL C25 C25 C CR5 0 -19.994 9.471 15.745 -HKL C33 C33 C CR5 0 -21.451 7.848 15.671 -HKL C31 C31 C CH1 0 -22.315 9.100 15.856 -HKL C32 C32 C CH3 0 -22.954 9.213 17.248 -HKL C26 C26 C CH1 0 -21.285 10.236 15.549 -HKL C27 C27 C CH2 0 -21.362 10.899 14.154 -HKL C28 C28 C CH2 0 -21.518 12.421 14.154 -HKL C29 C29 C C 0 -21.889 12.981 12.808 -HKL O4 O4 O O 0 -21.106 13.229 11.921 -HKL O2 O2 O O 0 -23.220 13.150 12.686 -HKL C30 C30 C CH3 0 -23.739 14.506 12.687 -HKL H6 H6 H H 0 -21.496 -0.049 14.207 -HKL H6A H6A H H 0 -22.120 0.935 15.350 -HKL H5 H5 H H 0 -20.419 1.578 13.310 -HKL H3 H3 H H 0 -23.609 2.944 14.828 -HKL H3A H3A H H 0 -23.916 4.413 15.318 -HKL H3B H3B H H 0 -23.275 3.365 16.318 -HKL H22 H22 H H 0 -18.835 11.422 17.639 -HKL H22A H22A H H 0 -18.627 12.046 16.201 -HKL H19 H19 H H 0 -13.456 8.588 16.942 -HKL H19A H19A H H 0 -13.915 10.031 17.415 -HKL H19B H19B H H 0 -13.476 9.792 15.909 -HKL H16 H16 H H 0 -14.260 6.691 15.509 -HKL H13 H13 H H 0 -13.195 5.100 14.113 -HKL H13A H13A H H 0 -13.424 3.684 13.438 -HKL H14 H14 H H 0 -12.219 3.414 15.430 -HKL H14A H14A H H 0 -13.633 2.701 15.588 -HKL H14B H14B H H 0 -13.380 4.124 16.254 -HKL H11 H11 H H 0 -16.654 1.751 13.173 -HKL H11A H11A H H 0 -15.110 1.890 13.450 -HKL H11B H11B H H 0 -15.725 2.464 12.108 -HKL H8 H8 H H 0 -18.608 2.997 13.044 -HKL H34 H34 H H 0 -22.891 6.471 15.909 -HKL H33 H33 H H 0 -23.073 9.086 15.214 -HKL H32 H32 H H 0 -23.461 10.044 17.313 -HKL H32A H32A H H 0 -22.262 9.203 17.935 -HKL H32B H32B H H 0 -23.557 8.462 17.394 -HKL H341 H341 H H 0 -21.344 10.951 16.237 -HKL H27 H27 H H 0 -22.119 10.511 13.655 -HKL H27A H27A H H 0 -20.542 10.674 13.655 -HKL H28 H28 H H 0 -20.673 12.826 14.444 -HKL H28A H28A H H 0 -22.207 12.676 14.806 -HKL H30 H30 H H 0 -23.499 14.944 13.520 -HKL H30A H30A H H 0 -24.706 14.481 12.601 -HKL H30B H30B H H 0 -23.360 14.998 11.940 +HKL FE FE FE FE 2.00 -18.548 6.756 15.021 +HKL N1 N1 N NRD5 -1 -20.010 5.438 14.516 +HKL C1 C1 C CR5 0 -21.350 5.638 14.594 +HKL C2 C2 C CR5 0 -22.035 4.535 14.093 +HKL C7 C7 C CR5 0 -19.839 4.175 13.959 +HKL C6 C6 C C2 0 -22.257 1.393 12.948 +HKL C5 C5 C C1 0 -21.243 2.222 13.082 +HKL C4 C4 C CR5 0 -21.070 3.586 13.668 +HKL C3 C3 C CH3 0 -23.529 4.390 13.990 +HKL N2 N2 N NRD5 1 -17.069 5.381 14.590 +HKL O1 O1 O O 0 -15.752 12.191 17.086 +HKL C21 C21 C CR5 0 -16.470 11.299 16.698 +HKL C20 C20 C CR55 0 -16.133 9.944 16.275 +HKL C23 C23 C CR55 0 -17.291 9.278 15.927 +HKL C24 C24 C CR5 0 -18.477 10.066 16.069 +HKL C22 C22 C CH2 0 -18.000 11.419 16.552 +HKL C18 C18 C CR5 0 -15.076 9.029 16.080 +HKL C19 C19 C CH3 0 -13.634 9.332 16.331 +HKL C17 C17 C CR5 0 -15.668 7.832 15.608 +HKL N3 N3 N NRD5 -1 -17.043 7.994 15.522 +HKL C16 C16 C C1 0 -15.069 6.632 15.265 +HKL C15 C15 C CR5 0 -15.707 5.491 14.754 +HKL C12 C12 C CR5 0 -15.094 4.333 14.318 +HKL C13 C13 C CH2 0 -13.610 4.055 14.321 +HKL C14 C14 C CH3 0 -13.121 3.479 15.644 +HKL C10 C10 C CR5 0 -16.080 3.489 13.896 +HKL C11 C11 C CH3 0 -15.874 2.100 13.343 +HKL C9 C9 C CR5 0 -17.283 4.135 14.069 +HKL C8 C8 C C1 0 -18.552 3.632 13.752 +HKL C34 C34 C C1 0 -21.915 6.854 15.114 +HKL N4 N4 N NRD5 1 -19.938 8.234 15.487 +HKL C25 C25 C CR5 0 -19.743 9.568 15.820 +HKL C33 C33 C CR5 0 -21.275 8.026 15.514 +HKL C31 C31 C CH1 0 -22.064 9.220 16.043 +HKL C32 C32 C CH3 0 -22.521 9.055 17.498 +HKL C26 C26 C CH1 0 -21.030 10.369 15.833 +HKL C27 C27 C CH2 0 -21.203 11.201 14.544 +HKL C28 C28 C CH2 0 -22.183 12.376 14.634 +HKL C29 C29 C C 0 -22.769 12.772 13.310 +HKL O4 O4 O O 0 -22.215 13.472 12.489 +HKL O2 O2 O O 0 -24.004 12.242 13.150 +HKL C30 C30 C CH3 0 -24.754 12.511 11.937 +HKL H6 H6 H H 0 -22.135 0.575 12.495 +HKL H6A H6A H H 0 -23.094 1.596 13.328 +HKL H5 H5 H H 0 -20.467 1.856 12.688 +HKL H3 H3 H H 0 -23.753 3.862 13.208 +HKL H3A H3A H H 0 -23.945 5.262 13.904 +HKL H3B H3B H H 0 -23.869 3.948 14.785 +HKL H22 H22 H H 0 -18.405 11.640 17.407 +HKL H22A H22A H H 0 -18.226 12.112 15.909 +HKL H19 H19 H H 0 -13.179 8.526 16.626 +HKL H19A H19A H H 0 -13.561 10.015 17.019 +HKL H19B H19B H H 0 -13.223 9.654 15.511 +HKL H16 H16 H H 0 -14.134 6.587 15.411 +HKL H13 H13 H H 0 -13.121 4.890 14.139 +HKL H13A H13A H H 0 -13.389 3.425 13.598 +HKL H14 H14 H H 0 -12.162 3.313 15.593 +HKL H14A H14A H H 0 -13.585 2.641 15.826 +HKL H14B H14B H H 0 -13.303 4.112 16.362 +HKL H11 H11 H H 0 -16.624 1.532 13.584 +HKL H11A H11A H H 0 -15.064 1.710 13.708 +HKL H11B H11B H H 0 -15.802 2.143 12.376 +HKL H8 H8 H H 0 -18.549 2.799 13.306 +HKL H34 H34 H H 0 -22.853 6.848 15.213 +HKL H33 H33 H H 0 -22.892 9.354 15.508 +HKL H32 H32 H H 0 -22.983 9.861 17.794 +HKL H32A H32A H H 0 -21.750 8.895 18.074 +HKL H32B H32B H H 0 -23.131 8.297 17.567 +HKL H341 H341 H H 0 -21.020 10.995 16.604 +HKL H27 H27 H H 0 -21.496 10.600 13.818 +HKL H27A H27A H H 0 -20.321 11.556 14.288 +HKL H28 H28 H H 0 -21.713 13.148 15.014 +HKL H28A H28A H H 0 -22.913 12.145 15.250 +HKL H30 H30 H H 0 -24.860 13.470 11.829 +HKL H30A H30A H H 0 -25.629 12.093 12.000 +HKL H30B H30B H H 0 -24.276 12.148 11.174 loop_ _chem_comp_tree.comp_id @@ -280,10 +279,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HKL N1 FE SING n 1.99 0.03 1.99 0.03 -HKL N2 FE SING n 1.99 0.03 1.99 0.03 -HKL FE N3 SING n 1.99 0.03 1.99 0.03 -HKL FE N4 SING n 1.99 0.03 1.99 0.03 +HKL N1 FE SINGLE n 1.99 0.03 1.99 0.03 +HKL N2 FE SINGLE n 1.99 0.03 1.99 0.03 +HKL FE N3 SINGLE n 1.99 0.03 1.99 0.03 +HKL FE N4 SINGLE n 1.99 0.03 1.99 0.03 HKL N1 C1 SINGLE y 1.350 0.0200 1.350 0.0200 HKL C1 C34 DOUBLE n 1.435 0.0190 1.435 0.0190 HKL C1 C2 SINGLE y 1.379 0.0175 1.379 0.0175 @@ -372,155 +371,163 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HKL C1 N1 C7 105.796 3.00 -HKL N1 C1 C34 122.477 3.00 -HKL N1 C1 C2 109.291 1.50 -HKL C34 C1 C2 128.232 3.00 -HKL C1 C2 C4 108.186 3.00 -HKL C1 C2 C3 126.778 1.50 -HKL C4 C2 C3 125.036 3.00 -HKL N1 C7 C4 109.294 2.29 -HKL N1 C7 C8 121.757 3.00 -HKL C4 C7 C8 128.949 3.00 -HKL C5 C6 H6 119.970 1.50 -HKL C5 C6 H6A 119.970 1.50 -HKL H6 C6 H6A 120.061 1.50 -HKL C6 C5 C4 127.109 3.00 -HKL C6 C5 H5 116.872 2.59 -HKL C4 C5 H5 116.019 1.61 -HKL C5 C4 C2 125.770 3.00 -HKL C5 C4 C7 126.798 3.00 -HKL C2 C4 C7 107.432 3.00 -HKL C2 C3 H3 109.572 1.50 -HKL C2 C3 H3A 109.572 1.50 -HKL C2 C3 H3B 109.572 1.50 -HKL H3 C3 H3A 109.322 1.87 -HKL H3 C3 H3B 109.322 1.87 -HKL H3A C3 H3B 109.322 1.87 -HKL C15 N2 C9 105.249 3.00 -HKL O1 C21 C20 129.957 1.50 -HKL O1 C21 C22 124.226 1.50 -HKL C20 C21 C22 105.816 1.50 -HKL C21 C20 C23 108.596 3.00 -HKL C21 C20 C18 143.238 2.44 -HKL C23 C20 C18 108.166 3.00 -HKL C20 C23 C24 112.932 3.00 -HKL C20 C23 N3 108.723 3.00 -HKL C24 C23 N3 138.344 3.00 -HKL C23 C24 C22 105.808 1.50 -HKL C23 C24 C25 128.307 3.00 -HKL C22 C24 C25 125.885 3.00 -HKL C24 C22 C21 105.536 1.50 -HKL C24 C22 H22 110.721 1.50 -HKL C24 C22 H22A 110.721 1.50 -HKL C21 C22 H22 110.465 1.50 -HKL C21 C22 H22A 110.465 1.50 -HKL H22 C22 H22A 108.910 1.50 -HKL C20 C18 C19 126.034 2.54 -HKL C20 C18 C17 107.688 3.00 -HKL C19 C18 C17 126.278 3.00 -HKL C18 C19 H19 109.553 1.50 -HKL C18 C19 H19A 109.553 1.50 -HKL C18 C19 H19B 109.553 1.50 -HKL H19 C19 H19A 109.464 1.50 -HKL H19 C19 H19B 109.464 1.50 -HKL H19A C19 H19B 109.464 1.50 -HKL C18 C17 N3 109.090 1.50 -HKL C18 C17 C16 128.332 3.00 -HKL N3 C17 C16 122.578 3.00 -HKL C23 N3 C17 106.332 3.00 -HKL C17 C16 C15 124.237 3.00 -HKL C17 C16 H16 117.882 3.00 -HKL C15 C16 H16 117.882 3.00 -HKL N2 C15 C16 122.751 3.00 -HKL N2 C15 C12 108.743 1.50 -HKL C16 C15 C12 128.506 3.00 -HKL C15 C12 C13 125.476 3.00 -HKL C15 C12 C10 108.632 3.00 -HKL C13 C12 C10 125.891 1.50 -HKL C12 C13 C14 112.705 1.50 -HKL C12 C13 H13 109.068 1.50 -HKL C12 C13 H13A 109.068 1.50 -HKL C14 C13 H13 108.996 1.50 -HKL C14 C13 H13A 108.996 1.50 -HKL H13 C13 H13A 107.849 1.50 -HKL C13 C14 H14 109.532 1.50 -HKL C13 C14 H14A 109.532 1.50 -HKL C13 C14 H14B 109.532 1.50 -HKL H14 C14 H14A 109.323 2.47 -HKL H14 C14 H14B 109.323 2.47 -HKL H14A C14 H14B 109.323 2.47 -HKL C12 C10 C9 108.632 3.00 -HKL C12 C10 C11 124.744 3.00 -HKL C9 C10 C11 126.624 1.50 -HKL C10 C11 H11 109.572 1.50 -HKL C10 C11 H11A 109.572 1.50 -HKL C10 C11 H11B 109.572 1.50 -HKL H11 C11 H11A 109.322 1.87 -HKL H11 C11 H11B 109.322 1.87 -HKL H11A C11 H11B 109.322 1.87 -HKL C10 C9 N2 108.743 1.50 -HKL C10 C9 C8 128.506 3.00 -HKL N2 C9 C8 122.751 3.00 -HKL C7 C8 C9 124.237 3.00 -HKL C7 C8 H8 117.882 3.00 -HKL C9 C8 H8 117.882 3.00 -HKL C1 C34 C33 126.280 3.00 -HKL C1 C34 H34 116.999 3.00 -HKL C33 C34 H34 116.721 1.50 -HKL C33 N4 C25 108.091 1.50 -HKL N4 C25 C24 120.852 1.50 -HKL N4 C25 C26 113.172 1.50 -HKL C24 C25 C26 125.976 1.50 -HKL C34 C33 N4 124.242 1.50 -HKL C34 C33 C31 122.183 2.05 -HKL N4 C33 C31 113.574 1.50 -HKL C33 C31 C32 112.951 1.50 -HKL C33 C31 C26 101.953 1.50 -HKL C33 C31 H33 110.632 3.00 -HKL C32 C31 C26 112.414 1.50 -HKL C32 C31 H33 106.927 3.00 -HKL C26 C31 H33 110.907 3.00 -HKL C31 C32 H32 109.886 1.50 -HKL C31 C32 H32A 109.886 1.50 -HKL C31 C32 H32B 109.886 1.50 -HKL H32 C32 H32A 109.374 2.18 -HKL H32 C32 H32B 109.374 2.18 -HKL H32A C32 H32B 109.374 2.18 -HKL C25 C26 C31 101.706 1.50 -HKL C25 C26 C27 112.476 3.00 -HKL C25 C26 H341 110.823 3.00 -HKL C31 C26 C27 112.326 3.00 -HKL C31 C26 H341 110.493 3.00 -HKL C27 C26 H341 108.352 2.14 -HKL C26 C27 C28 114.776 1.50 -HKL C26 C27 H27 108.647 1.50 -HKL C26 C27 H27A 108.647 1.50 -HKL C28 C27 H27 108.901 1.50 -HKL C28 C27 H27A 108.901 1.50 -HKL H27 C27 H27A 107.711 1.50 -HKL C27 C28 C29 112.753 3.00 -HKL C27 C28 H28 108.907 1.50 -HKL C27 C28 H28A 108.907 1.50 -HKL C29 C28 H28 108.908 1.50 -HKL C29 C28 H28A 108.908 1.50 -HKL H28 C28 H28A 107.539 1.50 -HKL C28 C29 O4 125.479 1.50 -HKL C28 C29 O2 111.429 1.71 -HKL O4 C29 O2 123.102 1.50 -HKL C29 O2 C30 115.992 2.02 -HKL O2 C30 H30 109.391 1.50 -HKL O2 C30 H30A 109.391 1.50 -HKL O2 C30 H30B 109.391 1.50 -HKL H30 C30 H30A 109.526 2.98 -HKL H30 C30 H30B 109.526 2.98 -HKL H30A C30 H30B 109.526 2.98 -HKL N1 FE N2 89.928 5.674 -HKL N1 FE N4 89.928 5.674 -HKL N1 FE N3 175.096 7.507 -HKL N2 FE N4 175.096 7.507 -HKL N2 FE N3 89.928 5.674 -HKL N4 FE N3 89.928 5.674 +HKL FE N1 C1 127.1020 5.0 +HKL FE N1 C7 127.1020 5.0 +HKL FE N2 C15 127.3755 5.0 +HKL FE N2 C9 127.3755 5.0 +HKL FE N3 C23 126.8340 5.0 +HKL FE N3 C17 126.8340 5.0 +HKL FE N4 C33 125.9545 5.0 +HKL FE N4 C25 125.9545 5.0 +HKL C1 N1 C7 105.796 3.00 +HKL N1 C1 C34 122.477 3.00 +HKL N1 C1 C2 109.291 1.50 +HKL C34 C1 C2 128.232 3.00 +HKL C1 C2 C4 108.186 3.00 +HKL C1 C2 C3 126.778 1.50 +HKL C4 C2 C3 125.036 3.00 +HKL N1 C7 C4 109.294 2.29 +HKL N1 C7 C8 121.757 3.00 +HKL C4 C7 C8 128.949 3.00 +HKL C5 C6 H6 119.970 1.50 +HKL C5 C6 H6A 119.970 1.50 +HKL H6 C6 H6A 120.061 1.50 +HKL C6 C5 C4 127.109 3.00 +HKL C6 C5 H5 116.872 2.59 +HKL C4 C5 H5 116.019 1.61 +HKL C5 C4 C2 125.770 3.00 +HKL C5 C4 C7 126.798 3.00 +HKL C2 C4 C7 107.432 3.00 +HKL C2 C3 H3 109.572 1.50 +HKL C2 C3 H3A 109.572 1.50 +HKL C2 C3 H3B 109.572 1.50 +HKL H3 C3 H3A 109.322 1.87 +HKL H3 C3 H3B 109.322 1.87 +HKL H3A C3 H3B 109.322 1.87 +HKL C15 N2 C9 105.249 3.00 +HKL O1 C21 C20 129.957 1.50 +HKL O1 C21 C22 124.226 1.50 +HKL C20 C21 C22 105.816 1.50 +HKL C21 C20 C23 108.596 3.00 +HKL C21 C20 C18 143.238 2.44 +HKL C23 C20 C18 108.166 3.00 +HKL C20 C23 C24 112.932 3.00 +HKL C20 C23 N3 108.723 3.00 +HKL C24 C23 N3 138.344 3.00 +HKL C23 C24 C22 105.808 1.50 +HKL C23 C24 C25 128.307 3.00 +HKL C22 C24 C25 125.885 3.00 +HKL C24 C22 C21 105.536 1.50 +HKL C24 C22 H22 110.721 1.50 +HKL C24 C22 H22A 110.721 1.50 +HKL C21 C22 H22 110.465 1.50 +HKL C21 C22 H22A 110.465 1.50 +HKL H22 C22 H22A 108.910 1.50 +HKL C20 C18 C19 126.034 2.54 +HKL C20 C18 C17 107.688 3.00 +HKL C19 C18 C17 126.278 3.00 +HKL C18 C19 H19 109.553 1.50 +HKL C18 C19 H19A 109.553 1.50 +HKL C18 C19 H19B 109.553 1.50 +HKL H19 C19 H19A 109.464 1.50 +HKL H19 C19 H19B 109.464 1.50 +HKL H19A C19 H19B 109.464 1.50 +HKL C18 C17 N3 109.090 1.50 +HKL C18 C17 C16 128.332 3.00 +HKL N3 C17 C16 122.578 3.00 +HKL C23 N3 C17 106.332 3.00 +HKL C17 C16 C15 124.237 3.00 +HKL C17 C16 H16 117.882 3.00 +HKL C15 C16 H16 117.882 3.00 +HKL N2 C15 C16 122.751 3.00 +HKL N2 C15 C12 108.743 1.50 +HKL C16 C15 C12 128.506 3.00 +HKL C15 C12 C13 125.476 3.00 +HKL C15 C12 C10 108.632 3.00 +HKL C13 C12 C10 125.891 1.50 +HKL C12 C13 C14 112.705 1.50 +HKL C12 C13 H13 109.068 1.50 +HKL C12 C13 H13A 109.068 1.50 +HKL C14 C13 H13 108.996 1.50 +HKL C14 C13 H13A 108.996 1.50 +HKL H13 C13 H13A 107.849 1.50 +HKL C13 C14 H14 109.532 1.50 +HKL C13 C14 H14A 109.532 1.50 +HKL C13 C14 H14B 109.532 1.50 +HKL H14 C14 H14A 109.323 2.47 +HKL H14 C14 H14B 109.323 2.47 +HKL H14A C14 H14B 109.323 2.47 +HKL C12 C10 C9 108.632 3.00 +HKL C12 C10 C11 124.744 3.00 +HKL C9 C10 C11 126.624 1.50 +HKL C10 C11 H11 109.572 1.50 +HKL C10 C11 H11A 109.572 1.50 +HKL C10 C11 H11B 109.572 1.50 +HKL H11 C11 H11A 109.322 1.87 +HKL H11 C11 H11B 109.322 1.87 +HKL H11A C11 H11B 109.322 1.87 +HKL C10 C9 N2 108.743 1.50 +HKL C10 C9 C8 128.506 3.00 +HKL N2 C9 C8 122.751 3.00 +HKL C7 C8 C9 124.237 3.00 +HKL C7 C8 H8 117.882 3.00 +HKL C9 C8 H8 117.882 3.00 +HKL C1 C34 C33 126.280 3.00 +HKL C1 C34 H34 116.999 3.00 +HKL C33 C34 H34 116.721 1.50 +HKL C33 N4 C25 108.091 1.50 +HKL N4 C25 C24 120.852 1.50 +HKL N4 C25 C26 113.172 1.50 +HKL C24 C25 C26 125.976 1.50 +HKL C34 C33 N4 124.242 1.50 +HKL C34 C33 C31 122.183 2.05 +HKL N4 C33 C31 113.574 1.50 +HKL C33 C31 C32 112.951 1.50 +HKL C33 C31 C26 101.953 1.50 +HKL C33 C31 H33 110.632 3.00 +HKL C32 C31 C26 112.414 1.50 +HKL C32 C31 H33 106.927 3.00 +HKL C26 C31 H33 110.907 3.00 +HKL C31 C32 H32 109.886 1.50 +HKL C31 C32 H32A 109.886 1.50 +HKL C31 C32 H32B 109.886 1.50 +HKL H32 C32 H32A 109.374 2.18 +HKL H32 C32 H32B 109.374 2.18 +HKL H32A C32 H32B 109.374 2.18 +HKL C25 C26 C31 101.706 1.50 +HKL C25 C26 C27 112.476 3.00 +HKL C25 C26 H341 110.823 3.00 +HKL C31 C26 C27 112.326 3.00 +HKL C31 C26 H341 110.493 3.00 +HKL C27 C26 H341 108.352 2.14 +HKL C26 C27 C28 114.776 1.50 +HKL C26 C27 H27 108.647 1.50 +HKL C26 C27 H27A 108.647 1.50 +HKL C28 C27 H27 108.901 1.50 +HKL C28 C27 H27A 108.901 1.50 +HKL H27 C27 H27A 107.711 1.50 +HKL C27 C28 C29 112.753 3.00 +HKL C27 C28 H28 108.907 1.50 +HKL C27 C28 H28A 108.907 1.50 +HKL C29 C28 H28 108.908 1.50 +HKL C29 C28 H28A 108.908 1.50 +HKL H28 C28 H28A 107.539 1.50 +HKL C28 C29 O4 125.479 1.50 +HKL C28 C29 O2 111.429 1.71 +HKL O4 C29 O2 123.102 1.50 +HKL C29 O2 C30 115.992 2.02 +HKL O2 C30 H30 109.391 1.50 +HKL O2 C30 H30A 109.391 1.50 +HKL O2 C30 H30B 109.391 1.50 +HKL H30 C30 H30A 109.526 2.98 +HKL H30 C30 H30B 109.526 2.98 +HKL H30A C30 H30B 109.526 2.98 +HKL N1 FE N2 89.93 5.67 +HKL N1 FE N4 89.93 5.67 +HKL N1 FE N3 175.1 7.51 +HKL N2 FE N4 175.1 7.51 +HKL N2 FE N3 89.93 5.67 +HKL N4 FE N3 89.93 5.67 loop_ _chem_comp_tor.comp_id @@ -532,70 +539,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HKL const_27 C2 C1 N1 C7 0.000 0.0 1 -HKL const_55 C4 C7 N1 C1 0.000 0.0 1 -HKL sp2_sp2_41 C23 C20 C21 C22 0.000 5.0 1 -HKL sp2_sp2_44 C18 C20 C21 O1 0.000 5.0 1 -HKL sp2_sp3_28 O1 C21 C22 C24 180.000 20.0 6 -HKL const_15 C21 C20 C23 C24 0.000 0.0 1 -HKL const_18 C18 C20 C23 N3 0.000 0.0 1 -HKL const_65 C17 C18 C20 C23 0.000 0.0 1 -HKL const_68 C19 C18 C20 C21 0.000 0.0 1 -HKL sp2_sp2_45 C20 C23 C24 C22 0.000 5.0 1 -HKL sp2_sp2_48 N3 C23 C24 C25 0.000 5.0 1 -HKL const_19 C20 C23 N3 C17 0.000 0.0 1 -HKL sp2_sp3_1 C23 C24 C22 C21 0.000 20.0 6 -HKL sp2_sp2_93 C22 C24 C25 C26 180.000 5.0 2 -HKL sp2_sp2_96 C23 C24 C25 N4 180.000 5.0 2 -HKL sp2_sp3_31 C20 C18 C19 H19 150.000 20.0 6 -HKL const_23 N3 C17 C18 C20 0.000 0.0 1 -HKL const_26 C16 C17 C18 C19 0.000 0.0 1 -HKL const_21 C18 C17 N3 C23 0.000 0.0 1 -HKL sp2_sp2_69 C15 C16 C17 C18 180.000 5.0 2 -HKL sp2_sp2_72 H16 C16 C17 N3 180.000 5.0 2 -HKL sp2_sp2_73 C12 C15 C16 C17 180.000 5.0 2 -HKL sp2_sp2_76 N2 C15 C16 H16 180.000 5.0 2 -HKL const_29 N1 C1 C2 C4 0.000 0.0 1 -HKL const_32 C34 C1 C2 C3 0.000 0.0 1 -HKL sp2_sp2_51 C2 C1 C34 C33 180.000 5.0 2 -HKL sp2_sp2_54 N1 C1 C34 H34 180.000 5.0 2 -HKL const_sp2_sp2_3 C10 C12 C15 N2 0.000 0.0 1 -HKL const_sp2_sp2_6 C13 C12 C15 C16 0.000 0.0 1 -HKL sp2_sp3_38 C15 C12 C13 C14 -90.000 20.0 6 -HKL const_sp2_sp2_7 C9 C10 C12 C15 0.000 0.0 1 -HKL const_10 C11 C10 C12 C13 0.000 0.0 1 -HKL sp3_sp3_10 C12 C13 C14 H14 180.000 10.0 3 -HKL sp2_sp3_43 C12 C10 C11 H11 150.000 20.0 6 -HKL const_11 C12 C10 C9 N2 0.000 0.0 1 -HKL const_14 C11 C10 C9 C8 0.000 0.0 1 -HKL sp2_sp2_83 C7 C8 C9 C10 180.000 5.0 2 -HKL sp2_sp2_86 H8 C8 C9 N2 180.000 5.0 2 -HKL sp2_sp2_87 C31 C33 C34 C1 180.000 5.0 2 -HKL sp2_sp2_90 N4 C33 C34 H34 180.000 5.0 2 -HKL sp2_sp2_91 C26 C25 N4 C33 0.000 5.0 1 -HKL sp2_sp2_49 C31 C33 N4 C25 0.000 5.0 1 -HKL const_33 C1 C2 C4 C7 0.000 0.0 1 -HKL const_36 C3 C2 C4 C5 0.000 0.0 1 -HKL sp2_sp3_19 C1 C2 C3 H3 150.000 20.0 6 -HKL sp2_sp3_14 N4 C25 C26 C27 120.000 20.0 6 -HKL sp2_sp3_11 C34 C33 C31 C32 -60.000 20.0 6 -HKL sp3_sp3_19 C33 C31 C32 H32 180.000 10.0 3 -HKL sp3_sp3_5 C27 C26 C31 C32 60.000 10.0 3 -HKL sp3_sp3_28 C25 C26 C27 C28 180.000 10.0 3 -HKL sp3_sp3_37 C26 C27 C28 C29 180.000 10.0 3 -HKL sp2_sp3_50 O4 C29 C28 C27 120.000 20.0 6 -HKL sp2_sp2_97 C28 C29 O2 C30 180.000 5.0 2 -HKL sp3_sp3_47 H30 C30 O2 C29 -60.000 20.0 3 -HKL sp2_sp2_79 C4 C7 C8 C9 180.000 5.0 2 -HKL sp2_sp2_82 N1 C7 C8 H8 180.000 5.0 2 -HKL const_37 C2 C4 C7 N1 0.000 0.0 1 -HKL const_40 C5 C4 C7 C8 0.000 0.0 1 -HKL sp2_sp2_57 C4 C5 C6 H6 180.000 5.0 2 -HKL sp2_sp2_60 H5 C5 C6 H6A 180.000 5.0 2 -HKL sp2_sp2_61 C2 C4 C5 C6 180.000 5.0 2 -HKL sp2_sp2_64 C7 C4 C5 H5 180.000 5.0 2 -HKL const_sp2_sp2_1 C12 C15 N2 C9 0.000 0.0 1 -HKL const_77 C10 C9 N2 C15 0.000 0.0 1 +HKL const_0 C34 C1 N1 C7 180.000 0.0 1 +HKL const_1 C8 C7 N1 C1 180.000 0.0 1 +HKL sp2_sp2_1 C23 C20 C21 O1 180.000 5.0 1 +HKL sp2_sp3_1 O1 C21 C22 C24 180.000 20.0 6 +HKL const_2 C21 C20 C23 C24 0.000 0.0 1 +HKL const_3 C19 C18 C20 C21 0.000 0.0 1 +HKL sp2_sp2_2 C20 C23 C24 C22 0.000 5.0 1 +HKL const_4 C20 C23 N3 C17 0.000 0.0 1 +HKL sp2_sp3_2 C23 C24 C22 C21 0.000 20.0 6 +HKL sp2_sp2_3 C23 C24 C25 N4 180.000 5.0 2 +HKL sp2_sp3_3 C20 C18 C19 H19 150.000 20.0 6 +HKL const_5 C16 C17 C18 C19 0.000 0.0 1 +HKL const_6 C16 C17 N3 C23 180.000 0.0 1 +HKL sp2_sp2_4 C15 C16 C17 C18 180.000 5.0 2 +HKL sp2_sp2_5 N2 C15 C16 C17 0.000 5.0 2 +HKL const_7 C34 C1 C2 C3 0.000 0.0 1 +HKL sp2_sp2_6 N1 C1 C34 C33 0.000 5.0 2 +HKL const_8 C13 C12 C15 C16 0.000 0.0 1 +HKL sp2_sp3_4 C15 C12 C13 C14 -90.000 20.0 6 +HKL const_9 C11 C10 C12 C13 0.000 0.0 1 +HKL sp3_sp3_1 C12 C13 C14 H14 180.000 10.0 3 +HKL sp2_sp3_5 C12 C10 C11 H11 150.000 20.0 6 +HKL const_10 C11 C10 C9 C8 0.000 0.0 1 +HKL sp2_sp2_7 C7 C8 C9 C10 180.000 5.0 2 +HKL sp2_sp2_8 N4 C33 C34 C1 0.000 5.0 2 +HKL sp2_sp2_9 C24 C25 N4 C33 180.000 5.0 1 +HKL sp2_sp2_10 C34 C33 N4 C25 180.000 5.0 1 +HKL const_11 C3 C2 C4 C5 0.000 0.0 1 +HKL sp2_sp3_6 C1 C2 C3 H3 150.000 20.0 6 +HKL sp2_sp3_7 N4 C25 C26 C27 120.000 20.0 6 +HKL sp2_sp3_8 C34 C33 C31 C32 -60.000 20.0 6 +HKL sp3_sp3_2 C33 C31 C32 H32 180.000 10.0 3 +HKL sp3_sp3_3 C27 C26 C31 C32 60.000 10.0 3 +HKL sp3_sp3_4 C25 C26 C27 C28 180.000 10.0 3 +HKL sp3_sp3_5 C26 C27 C28 C29 180.000 10.0 3 +HKL sp2_sp3_9 O4 C29 C28 C27 120.000 20.0 6 +HKL sp2_sp2_11 C28 C29 O2 C30 180.000 5.0 2 +HKL sp2_sp3_10 H30 C30 O2 C29 -60.000 20.0 3 +HKL sp2_sp2_12 N1 C7 C8 C9 0.000 5.0 2 +HKL const_12 C5 C4 C7 C8 0.000 0.0 1 +HKL sp2_sp2_13 C4 C5 C6 H6 180.000 5.0 2 +HKL sp2_sp2_14 C2 C4 C5 C6 180.000 5.0 2 +HKL const_13 C16 C15 N2 C9 180.000 0.0 1 +HKL const_14 C8 C9 N2 C15 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -613,6 +600,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HKL plan-14 FE 0.060 +HKL plan-14 N1 0.060 +HKL plan-14 C1 0.060 +HKL plan-14 C7 0.060 +HKL plan-15 FE 0.060 +HKL plan-15 N2 0.060 +HKL plan-15 C15 0.060 +HKL plan-15 C9 0.060 +HKL plan-16 FE 0.060 +HKL plan-16 N3 0.060 +HKL plan-16 C23 0.060 +HKL plan-16 C17 0.060 +HKL plan-17 FE 0.060 +HKL plan-17 N4 0.060 +HKL plan-17 C33 0.060 +HKL plan-17 C25 0.060 HKL plan-1 C1 0.020 HKL plan-1 C2 0.020 HKL plan-1 C3 0.020 @@ -717,14 +720,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HKL acedrg 289 "dictionary generator" -HKL acedrg_database 12 "data source" -HKL rdkit 2019.09.1 "Chemoinformatics tool" -HKL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HKL servalcat 0.4.62 'optimization tool' +HKL acedrg 311 'dictionary generator' +HKL 'acedrg_database' 12 'data source' +HKL rdkit 2019.09.1 'Chemoinformatics tool' +HKL servalcat 0.4.93 'optimization tool' +HKL metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HME.cif b/h/HME.cif index c89bfcbc72..d2e0ad6795 100644 --- a/h/HME.cif +++ b/h/HME.cif @@ -20,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HME FE FE FE FE 2.00 8.630 -7.946 19.948 -HME NC NC N NRD5 -1 9.830 -7.005 18.585 -HME NB NB N NRD5 0 9.281 -6.342 21.031 -HME NA NA N NRD5 -1 7.310 -8.791 21.262 -HME ND ND N NRD5 0 7.941 -9.517 18.839 -HME C4C C4C C CR5 0 10.276 -7.268 17.327 -HME C3C C3C C CR5 0 11.230 -6.287 16.944 -HME C2C C2C C CR5 0 11.361 -5.417 18.001 -HME C1C C1C C CR5 0 10.467 -5.869 19.016 -HME C4B C4B C CR5 0 10.107 -5.460 20.381 -HME C3B C3B C CR5 0 10.370 -4.346 21.233 -HME C2B C2B C CR5 0 9.700 -4.585 22.410 -HME C1B C1B C CR5 0 9.037 -5.835 22.268 -HME CHB CHB C C1 0 8.226 -6.448 23.297 -HME CHA CHA C C1 0 7.461 -7.568 23.427 -HME C4A C4A C CR5 0 7.068 -8.678 22.594 -HME C3A C3A C CR5 0 6.389 -9.840 23.051 -HME C2A C2A C CR5 0 6.199 -10.652 21.968 -HME C1A C1A C CR5 0 6.737 -9.964 20.841 -HME C4D C4D C CR5 0 6.934 -10.246 19.415 -HME C3D C3D C CR5 0 6.275 -11.012 18.407 -HME C2D C2D C CR5 0 6.952 -10.785 17.241 -HME C1D C1D C CR5 0 8.001 -9.875 17.531 -HME CHD CHD C C1 0 8.944 -9.379 16.561 -HME CHC CHC C C1 0 9.847 -8.363 16.484 -HME CAC CAC C CH2 0 11.943 -6.238 15.611 -HME CBC CBC C CH3 0 11.160 -5.467 14.555 -HME CMC CMC C CH3 0 12.279 -4.225 18.007 -HME CMB CMB C CH3 0 11.202 -3.121 20.967 -HME CAB CAB C CH2 0 9.665 -3.719 23.649 -HME CBB CBB C CH3 0 10.751 -4.087 24.653 -HME CMA CMA C CH3 0 5.954 -10.153 24.462 -HME CAA CAA C CH2 0 5.518 -11.993 22.060 -HME CBA CBA C CH2 0 6.457 -13.196 21.990 -HME CGA CGA C C 0 5.851 -14.468 21.403 -HME O1A O1A O OC -1 5.012 -15.092 22.088 -HME O2A O2A O O 0 6.228 -14.828 20.268 -HME CAD CAD C CH2 0 5.088 -11.936 18.494 -HME CBD CBD C CH2 0 3.740 -11.233 18.631 -HME CGD CGD C C 0 2.533 -12.108 18.305 -HME O1D O1D O OC -1 2.006 -12.751 19.237 -HME O2D O2D O O 0 2.134 -12.136 17.122 -HME CMD CMD C CH3 0 6.628 -11.409 15.905 -HME HHB HHB H H 0 8.236 -5.968 24.098 -HME HHA HHA H H 0 7.068 -7.597 24.275 -HME HHD HHD H H 0 8.985 -9.916 15.797 -HME HHC HHC H H 0 10.299 -8.392 15.666 -HME HAC1 HAC1 H H 0 12.097 -7.153 15.286 -HME HAC2 HAC2 H H 0 12.828 -5.822 15.718 -HME HBC1 HBC1 H H 0 11.657 -5.467 13.716 -HME HBC2 HBC2 H H 0 11.028 -4.548 14.853 -HME HBC3 HBC3 H H 0 10.293 -5.890 14.418 -HME HMC1 HMC1 H H 0 11.752 -3.410 18.012 -HME HMC2 HMC2 H H 0 12.848 -4.220 17.224 -HME HMC3 HMC3 H H 0 12.844 -4.255 18.795 -HME HMB1 HMB1 H H 0 11.102 -2.472 21.677 -HME HMB2 HMB2 H H 0 10.915 -2.711 20.136 -HME HMB3 HMB3 H H 0 12.137 -3.372 20.901 -HME HAB1 HAB1 H H 0 8.788 -3.803 24.085 -HME HAB2 HAB2 H H 0 9.769 -2.772 23.401 -HME HBB1 HBB1 H H 0 10.682 -3.509 25.435 -HME HBB2 HBB2 H H 0 11.628 -3.973 24.243 -HME HBB3 HBB3 H H 0 10.641 -5.016 24.927 -HME HMA1 HMA1 H H 0 4.993 -10.295 24.485 -HME HMA2 HMA2 H H 0 6.175 -9.424 25.060 -HME HMA3 HMA3 H H 0 6.403 -10.957 24.771 -HME HAA1 HAA1 H H 0 4.851 -12.065 21.352 -HME HAA2 HAA2 H H 0 5.005 -12.054 22.893 -HME HBA1 HBA1 H H 0 6.774 -13.397 22.901 -HME HBA2 HBA2 H H 0 7.246 -12.950 21.453 -HME HAD1 HAD1 H H 0 5.207 -12.545 19.247 -HME HAD2 HAD2 H H 0 5.053 -12.515 17.704 -HME HBD1 HBD1 H H 0 3.730 -10.450 18.035 -HME HBD2 HBD2 H H 0 3.648 -10.903 19.555 -HME HMD1 HMD1 H H 0 7.119 -10.970 15.195 -HME HMD2 HMD2 H H 0 5.679 -11.320 15.721 -HME HMD3 HMD3 H H 0 6.864 -12.351 15.922 +HME FE FE FE FE 2.00 8.363 -7.979 19.850 +HME NC NC N NRD5 -1 9.284 -6.872 18.441 +HME NB NB N NRD5 1 9.015 -6.544 21.104 +HME NA NA N NRD5 -1 7.362 -9.036 21.241 +HME ND ND N NRD5 1 7.734 -9.427 18.599 +HME C4C C4C C CR5 0 9.821 -7.062 17.214 +HME C3C C3C C CR5 0 10.966 -6.237 17.072 +HME C2C C2C C CR5 0 11.071 -5.514 18.234 +HME C1C C1C C CR5 0 9.970 -5.864 19.030 +HME C4B C4B C CR5 0 9.560 -5.530 20.392 +HME C3B C3B C CR5 0 9.405 -4.325 21.092 +HME C2B C2B C CR5 0 8.879 -4.644 22.320 +HME C1B C1B C CR5 0 8.672 -6.048 22.315 +HME CHB CHB C C1 0 8.143 -6.839 23.400 +HME CHA CHA C C1 0 7.724 -8.137 23.523 +HME C4A C4A C CR5 0 7.403 -9.195 22.586 +HME C3A C3A C CR5 0 7.107 -10.549 22.900 +HME C2A C2A C CR5 0 6.853 -11.191 21.718 +HME C1A C1A C CR5 0 6.929 -10.205 20.704 +HME C4D C4D C CR5 0 6.854 -10.235 19.242 +HME C3D C3D C CR5 0 5.926 -10.761 18.310 +HME C2D C2D C CR5 0 6.360 -10.367 17.072 +HME C1D C1D C CR5 0 7.511 -9.559 17.270 +HME CHD CHD C C1 0 8.310 -8.928 16.240 +HME CHC CHC C C1 0 9.305 -7.987 16.233 +HME CAC CAC C CH2 0 11.873 -6.175 15.868 +HME CBC CBC C CH3 0 11.392 -5.177 14.822 +HME CMC CMC C CH3 0 12.150 -4.511 18.534 +HME CMB CMB C CH3 0 9.780 -2.939 20.647 +HME CAB CAB C CH2 0 8.583 -3.707 23.464 +HME CBB CBB C CH3 0 9.749 -3.574 24.433 +HME CMA CMA C CH3 0 7.088 -11.188 24.265 +HME CAA CAA C CH2 0 6.505 -12.651 21.566 +HME CBA CBA C CH2 0 7.434 -13.446 20.651 +HME CGA CGA C C 0 7.158 -14.947 20.617 +HME O1A O1A O OC -1 7.655 -15.654 21.518 +HME O2A O2A O O 0 6.449 -15.391 19.689 +HME CAD CAD C CH2 0 4.728 -11.633 18.591 +HME CBD CBD C CH2 0 3.679 -11.014 19.511 +HME CGD CGD C C 0 2.352 -11.767 19.557 +HME O1D O1D O OC -1 2.161 -12.560 20.504 +HME O2D O2D O O 0 1.525 -11.553 18.646 +HME CMD CMD C CH3 0 5.721 -10.735 15.757 +HME HHB HHB H H 0 8.083 -6.375 24.211 +HME HHA HHA H H 0 7.611 -8.377 24.420 +HME HHD HHD H H 0 8.132 -9.246 15.378 +HME HHC HHC H H 0 9.727 -7.932 15.399 +HME HAC1 HAC1 H H 0 11.924 -7.067 15.454 +HME HAC2 HAC2 H H 0 12.784 -5.930 16.148 +HME HBC1 HBC1 H H 0 12.008 -5.173 14.067 +HME HBC2 HBC2 H H 0 11.355 -4.286 15.215 +HME HBC3 HBC3 H H 0 10.503 -5.432 14.513 +HME HMC1 HMC1 H H 0 12.183 -4.345 19.489 +HME HMC2 HMC2 H H 0 11.963 -3.681 18.067 +HME HMC3 HMC3 H H 0 13.011 -4.856 18.249 +HME HMB1 HMB1 H H 0 9.094 -2.307 20.916 +HME HMB2 HMB2 H H 0 9.861 -2.919 19.681 +HME HMB3 HMB3 H H 0 10.627 -2.686 21.048 +HME HAB1 HAB1 H H 0 7.797 -4.036 23.957 +HME HAB2 HAB2 H H 0 8.354 -2.815 23.114 +HME HBB1 HBB1 H H 0 9.509 -2.960 25.151 +HME HBB2 HBB2 H H 0 10.529 -3.228 23.960 +HME HBB3 HBB3 H H 0 9.961 -4.447 24.810 +HME HMA1 HMA1 H H 0 6.264 -11.689 24.382 +HME HMA2 HMA2 H H 0 7.142 -10.512 24.957 +HME HMA3 HMA3 H H 0 7.843 -11.792 24.350 +HME HAA1 HAA1 H H 0 5.589 -12.728 21.227 +HME HAA2 HAA2 H H 0 6.503 -13.086 22.444 +HME HBA1 HBA1 H H 0 8.364 -13.305 20.943 +HME HBA2 HBA2 H H 0 7.355 -13.092 19.735 +HME HAD1 HAD1 H H 0 5.032 -12.478 18.984 +HME HAD2 HAD2 H H 0 4.286 -11.875 17.750 +HME HBD1 HBD1 H H 0 3.504 -10.091 19.217 +HME HBD2 HBD2 H H 0 4.045 -10.969 20.424 +HME HMD1 HMD1 H H 0 6.081 -10.189 15.042 +HME HMD2 HMD2 H H 0 4.762 -10.588 15.806 +HME HMD3 HMD3 H H 0 5.892 -11.671 15.563 loop_ _chem_comp_tree.comp_id @@ -281,10 +281,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HME FE NC SING n 1.97 0.04 1.97 0.04 -HME FE NB SING n 1.97 0.04 1.97 0.04 -HME FE NA SING n 1.97 0.04 1.97 0.04 -HME FE ND SING n 1.97 0.04 1.97 0.04 +HME FE NC SINGLE n 1.97 0.04 1.97 0.04 +HME FE NB SINGLE n 1.97 0.04 1.97 0.04 +HME FE NA SINGLE n 1.97 0.04 1.97 0.04 +HME FE ND SINGLE n 1.97 0.04 1.97 0.04 HME NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 HME NC C1C SINGLE y 1.359 0.0200 1.359 0.0200 HME NB C4B DOUBLE y 1.359 0.0200 1.359 0.0200 @@ -523,12 +523,12 @@ HME C2D CMD HMD3 109.572 1.50 HME HMD1 CMD HMD2 109.322 1.87 HME HMD1 CMD HMD3 109.322 1.87 HME HMD2 CMD HMD3 109.322 1.87 -HME NC FE ND 90.105 6.079 -HME NC FE NB 90.105 6.079 -HME NC FE NA 180.0 9.374 -HME ND FE NB 173.744 7.034 -HME ND FE NA 90.105 6.079 -HME NB FE NA 90.105 6.079 +HME NC FE ND 90.11 6.07 +HME NC FE NB 90.11 6.07 +HME NC FE NA 180.0 9.38 +HME ND FE NB 180.0 9.38 +HME ND FE NA 90.11 6.07 +HME NB FE NA 90.11 6.07 loop_ _chem_comp_tor.comp_id @@ -588,6 +588,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HME plan-11 FE 0.060 +HME plan-11 NC 0.060 +HME plan-11 C4C 0.060 +HME plan-11 C1C 0.060 +HME plan-12 FE 0.060 +HME plan-12 NB 0.060 +HME plan-12 C4B 0.060 +HME plan-12 C1B 0.060 +HME plan-13 FE 0.060 +HME plan-13 NA 0.060 +HME plan-13 C4A 0.060 +HME plan-13 C1A 0.060 +HME plan-14 FE 0.060 +HME plan-14 ND 0.060 +HME plan-14 C4D 0.060 +HME plan-14 C1D 0.060 HME plan-1 C1C 0.020 HME plan-1 C2C 0.020 HME plan-1 C3C 0.020 @@ -680,8 +696,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HME acedrg 300 'dictionary generator' +HME acedrg 311 'dictionary generator' HME 'acedrg_database' 12 'data source' HME rdkit 2019.09.1 'Chemoinformatics tool' -HME servalcat 0.4.88 'optimization tool' -HME metalCoord 0.1.47 'metal coordination analysis' +HME servalcat 0.4.93 'optimization tool' +HME metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HNI.cif b/h/HNI.cif index ad6da6ad5d..815a3e702d 100644 --- a/h/HNI.cif +++ b/h/HNI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HNI HNI "PROTOPORPHYRIN IX CONTAINING NI(II)" NON-POLYMER 72 42 . data_comp_HNI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HNI NI NI NI NI 2.00 25.954 6.879 27.427 -HNI CHA CHA C C1 0 26.599 7.251 30.727 -HNI CHB CHB C C1 0 27.627 3.923 27.428 -HNI CHC CHC C C1 0 25.557 6.677 24.063 -HNI CHD CHD C C1 0 23.901 9.598 27.523 -HNI NA NA N NRD5 0 26.927 5.754 28.850 -HNI C1A C1A C CR5 0 27.160 6.117 30.140 -HNI C2A C2A C CR5 0 28.006 5.200 30.735 -HNI C3A C3A C CR5 0 28.288 4.249 29.799 -HNI C4A C4A C CR5 0 27.614 4.594 28.651 -HNI CMA CMA C CH3 0 29.181 3.051 30.000 -HNI CAA CAA C CH2 0 28.511 5.237 32.156 -HNI CBA CBA C CH2 0 27.594 4.540 33.158 -HNI CGA CGA C C 0 28.132 4.497 34.585 -HNI O1A O1A O O 0 28.976 3.621 34.867 -HNI O2A O2A O OC -1 27.701 5.341 35.400 -HNI NB NB N NRD5 -1 26.495 5.506 25.987 -HNI C1B C1B C CR5 0 27.211 4.362 26.169 -HNI C2B C2B C CR5 0 27.475 3.760 24.939 -HNI C3B C3B C CR5 0 26.866 4.537 23.936 -HNI C4B C4B C CR5 0 26.305 5.620 24.612 -HNI CMB CMB C CH3 0 28.254 2.495 24.691 -HNI CAB CAB C C1 0 26.959 4.240 22.480 -HNI CBB CBB C C2 0 26.996 5.022 21.426 -HNI NC NC N NRD5 0 24.900 7.949 26.019 -HNI C1C C1C C CR5 0 24.880 7.733 24.675 -HNI C2C C2C C CR5 0 24.097 8.699 24.044 -HNI C3C C3C C CR5 0 23.582 9.553 25.035 -HNI C4C C4C C CR5 0 24.125 9.089 26.231 -HNI CMC CMC C CH3 0 23.818 8.829 22.570 -HNI CAC CAC C C1 0 22.747 10.750 24.753 -HNI CBC CBC C C2 0 22.710 11.930 25.325 -HNI ND ND N NRD5 -1 25.367 8.226 28.875 -HNI C1D C1D C CR5 0 24.446 9.225 28.753 -HNI C2D C2D C CR5 0 24.165 9.751 29.994 -HNI C3D C3D C CR5 0 24.934 9.084 30.901 -HNI C4D C4D C CR5 0 25.684 8.161 30.198 -HNI CMD CMD C CH3 0 23.204 10.867 30.320 -HNI CAD CAD C CH2 0 24.974 9.319 32.391 -HNI CBD CBD C CH2 0 26.040 10.312 32.844 -HNI CGD CGD C C 0 26.140 10.484 34.357 -HNI O1D O1D O O 0 27.003 9.817 34.966 -HNI O2D O2D O OC -1 25.355 11.282 34.910 -HNI HHA HHA H H 0 26.834 7.399 31.631 -HNI HHB HHB H H 0 28.042 3.074 27.441 -HNI HHC HHC H H 0 25.486 6.648 23.123 -HNI HHD HHD H H 0 23.289 10.317 27.551 -HNI HMA1 HMA1 H H 0 28.896 2.322 29.428 -HNI HMA2 HMA2 H H 0 29.137 2.752 30.922 -HNI HMA3 HMA3 H H 0 30.097 3.289 29.783 -HNI HAA1 HAA1 H H 0 28.629 6.171 32.437 -HNI HAA2 HAA2 H H 0 29.400 4.824 32.203 -HNI HBA1 HBA1 H H 0 27.439 3.616 32.854 -HNI HBA2 HBA2 H H 0 26.724 5.000 33.164 -HNI HMB1 HMB1 H H 0 27.832 1.978 23.987 -HNI HMB2 HMB2 H H 0 28.281 1.953 25.494 -HNI HMB3 HMB3 H H 0 29.161 2.719 24.425 -HNI HAB HAB H H 0 27.097 3.334 22.254 -HNI HBB1 HBB1 H H 0 27.073 4.645 20.566 -HNI HBB2 HBB2 H H 0 26.935 5.957 21.526 -HNI HMC1 HMC1 H H 0 22.903 9.119 22.429 -HNI HMC2 HMC2 H H 0 23.940 7.975 22.128 -HNI HMC3 HMC3 H H 0 24.424 9.480 22.181 -HNI HAC HAC H H 0 22.212 10.707 23.976 -HNI HBC1 HBC1 H H 0 22.125 12.593 24.997 -HNI HBC2 HBC2 H H 0 23.255 12.111 26.072 -HNI HMD1 HMD1 H H 0 22.692 10.641 31.113 -HNI HMD2 HMD2 H H 0 22.588 11.007 29.586 -HNI HMD3 HMD3 H H 0 23.701 11.685 30.482 -HNI HAD1 HAD1 H H 0 25.131 8.464 32.849 -HNI HAD2 HAD2 H H 0 24.099 9.633 32.703 -HNI HBD1 HBD1 H H 0 25.847 11.190 32.441 -HNI HBD2 HBD2 H H 0 26.915 10.016 32.503 +HNI NI NI NI NI 2.00 26.014 7.063 27.393 +HNI CHA CHA C C1 0 26.401 7.105 30.789 +HNI CHB CHB C C1 0 28.024 4.302 27.221 +HNI CHC CHC C C1 0 25.343 6.790 24.050 +HNI CHD CHD C C1 0 23.712 9.593 27.652 +HNI NA NA N NRD5 1 27.042 5.869 28.795 +HNI C1A C1A C CR5 0 27.110 6.087 30.133 +HNI C2A C2A C CR5 0 27.965 5.158 30.698 +HNI C3A C3A C CR5 0 28.418 4.359 29.686 +HNI C4A C4A C CR5 0 27.848 4.811 28.518 +HNI CMA CMA C CH3 0 29.378 3.207 29.841 +HNI CAA CAA C CH2 0 28.319 5.043 32.160 +HNI CBA CBA C CH2 0 27.353 4.184 32.970 +HNI CGA CGA C C 0 27.572 4.236 34.479 +HNI O1A O1A O O 0 27.072 5.191 35.111 +HNI O2A O2A O OC -1 28.240 3.322 35.007 +HNI NB NB N NRD5 -1 26.595 5.724 25.870 +HNI C1B C1B C CR5 0 27.444 4.675 25.995 +HNI C2B C2B C CR5 0 27.623 4.060 24.755 +HNI C3B C3B C CR5 0 26.830 4.762 23.807 +HNI C4B C4B C CR5 0 26.231 5.794 24.530 +HNI CMB CMB C CH3 0 28.473 2.851 24.474 +HNI CAB CAB C C1 0 26.659 4.553 22.336 +HNI CBB CBB C C2 0 27.272 3.831 21.422 +HNI NC NC N NRD5 1 24.714 8.027 26.044 +HNI C1C C1C C CR5 0 24.613 7.791 24.714 +HNI C2C C2C C CR5 0 23.690 8.671 24.146 +HNI C3C C3C C CR5 0 23.177 9.490 25.188 +HNI C4C C4C C CR5 0 23.852 9.078 26.337 +HNI CMC CMC C CH3 0 23.275 8.717 22.700 +HNI CAC CAC C C1 0 22.189 10.611 25.145 +HNI CBC CBC C C2 0 21.670 11.346 24.185 +HNI ND ND N NRD5 -1 25.166 8.169 28.980 +HNI C1D C1D C CR5 0 24.276 9.192 28.875 +HNI C2D C2D C CR5 0 24.042 9.715 30.127 +HNI C3D C3D C CR5 0 24.804 9.010 31.016 +HNI C4D C4D C CR5 0 25.498 8.058 30.293 +HNI CMD CMD C CH3 0 23.132 10.864 30.486 +HNI CAD CAD C CH2 0 24.886 9.237 32.505 +HNI CBD CBD C CH2 0 26.006 10.183 32.928 +HNI CGD CGD C C 0 26.146 10.368 34.436 +HNI O1D O1D O O 0 26.990 9.669 35.036 +HNI O2D O2D O OC -1 25.410 11.208 34.994 +HNI HHA HHA H H 0 26.565 7.163 31.719 +HNI HHB HHB H H 0 28.663 3.607 27.158 +HNI HHC HHC H H 0 25.257 6.805 23.109 +HNI HHD HHD H H 0 23.163 10.360 27.707 +HNI HMA1 HMA1 H H 0 29.241 2.561 29.130 +HNI HMA2 HMA2 H H 0 29.232 2.762 30.691 +HNI HMA3 HMA3 H H 0 30.290 3.537 29.803 +HNI HAA1 HAA1 H H 0 28.350 5.940 32.559 +HNI HAA2 HAA2 H H 0 29.224 4.673 32.254 +HNI HBA1 HBA1 H H 0 27.436 3.248 32.673 +HNI HBA2 HBA2 H H 0 26.432 4.474 32.777 +HNI HMB1 HMB1 H H 0 28.072 2.327 23.764 +HNI HMB2 HMB2 H H 0 28.540 2.296 25.267 +HNI HMB3 HMB3 H H 0 29.362 3.134 24.203 +HNI HAB HAB H H 0 25.933 5.017 21.951 +HNI HBB1 HBB1 H H 0 26.953 3.832 20.535 +HNI HBB2 HBB2 H H 0 28.042 3.336 21.641 +HNI HMC1 HMC1 H H 0 22.355 9.013 22.632 +HNI HMC2 HMC2 H H 0 23.346 7.835 22.304 +HNI HMC3 HMC3 H H 0 23.849 9.334 22.217 +HNI HAC HAC H H 0 21.815 10.843 25.980 +HNI HBC1 HBC1 H H 0 21.012 11.989 24.393 +HNI HBC2 HBC2 H H 0 21.974 11.257 23.298 +HNI HMD1 HMD1 H H 0 22.616 10.642 31.278 +HNI HMD2 HMD2 H H 0 22.518 11.047 29.760 +HNI HMD3 HMD3 H H 0 23.665 11.656 30.662 +HNI HAD1 HAD1 H H 0 25.017 8.375 32.958 +HNI HAD2 HAD2 H H 0 24.033 9.590 32.838 +HNI HBD1 HBD1 H H 0 25.847 11.065 32.517 +HNI HBD2 HBD2 H H 0 26.859 9.842 32.573 loop_ _chem_comp_tree.comp_id @@ -270,10 +269,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HNI NI NA SING n 1.91 0.05 1.91 0.05 -HNI NI NB SING n 1.91 0.05 1.91 0.05 -HNI NI NC SING n 1.91 0.05 1.91 0.05 -HNI NI ND SING n 1.91 0.05 1.91 0.05 +HNI NI NA SINGLE n 2.07 0.05 2.07 0.05 +HNI NI NB SINGLE n 2.07 0.05 2.07 0.05 +HNI NI NC SINGLE n 2.07 0.05 2.07 0.05 +HNI NI ND SINGLE n 2.07 0.05 2.07 0.05 HNI CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 HNI CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 HNI CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 @@ -358,142 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HNI C1A CHA C4D 124.237 3.00 -HNI C1A CHA HHA 117.882 3.00 -HNI C4D CHA HHA 117.882 3.00 -HNI C4A CHB C1B 124.237 3.00 -HNI C4A CHB HHB 117.882 3.00 -HNI C1B CHB HHB 117.882 3.00 -HNI C4B CHC C1C 124.237 3.00 -HNI C4B CHC HHC 117.882 3.00 -HNI C1C CHC HHC 117.882 3.00 -HNI C4C CHD C1D 124.237 3.00 -HNI C4C CHD HHD 117.882 3.00 -HNI C1D CHD HHD 117.882 3.00 -HNI C1A NA C4A 105.249 3.00 -HNI CHA C1A NA 122.751 3.00 -HNI CHA C1A C2A 128.506 3.00 -HNI NA C1A C2A 108.743 1.50 -HNI C1A C2A C3A 108.632 3.00 -HNI C1A C2A CAA 125.377 3.00 -HNI C3A C2A CAA 125.990 1.50 -HNI C2A C3A C4A 108.632 3.00 -HNI C2A C3A CMA 124.744 3.00 -HNI C4A C3A CMA 126.624 1.50 -HNI CHB C4A NA 122.751 3.00 -HNI CHB C4A C3A 128.506 3.00 -HNI NA C4A C3A 108.743 1.50 -HNI C3A CMA HMA1 109.572 1.50 -HNI C3A CMA HMA2 109.572 1.50 -HNI C3A CMA HMA3 109.572 1.50 -HNI HMA1 CMA HMA2 109.322 1.87 -HNI HMA1 CMA HMA3 109.322 1.87 -HNI HMA2 CMA HMA3 109.322 1.87 -HNI C2A CAA CBA 113.932 3.00 -HNI C2A CAA HAA1 109.001 1.50 -HNI C2A CAA HAA2 109.001 1.50 -HNI CBA CAA HAA1 108.631 1.50 -HNI CBA CAA HAA2 108.631 1.50 -HNI HAA1 CAA HAA2 107.419 2.31 -HNI CAA CBA CGA 114.716 3.00 -HNI CAA CBA HBA1 108.790 1.50 -HNI CAA CBA HBA2 108.790 1.50 -HNI CGA CBA HBA1 108.586 1.50 -HNI CGA CBA HBA2 108.586 1.50 -HNI HBA1 CBA HBA2 107.505 1.50 -HNI CBA CGA O1A 117.968 3.00 -HNI CBA CGA O2A 117.968 3.00 -HNI O1A CGA O2A 124.063 1.82 -HNI C1B NB C4B 105.796 3.00 -HNI CHB C1B NB 122.477 3.00 -HNI CHB C1B C2B 128.232 3.00 -HNI NB C1B C2B 109.291 1.50 -HNI C1B C2B C3B 108.186 3.00 -HNI C1B C2B CMB 126.778 1.50 -HNI C3B C2B CMB 125.036 3.00 -HNI C2B C3B C4B 107.432 3.00 -HNI C2B C3B CAB 125.770 3.00 -HNI C4B C3B CAB 126.798 3.00 -HNI CHC C4B NB 121.757 3.00 -HNI CHC C4B C3B 128.949 3.00 -HNI NB C4B C3B 109.294 2.29 -HNI C2B CMB HMB1 109.572 1.50 -HNI C2B CMB HMB2 109.572 1.50 -HNI C2B CMB HMB3 109.572 1.50 -HNI HMB1 CMB HMB2 109.322 1.87 -HNI HMB1 CMB HMB3 109.322 1.87 -HNI HMB2 CMB HMB3 109.322 1.87 -HNI C3B CAB CBB 127.109 3.00 -HNI C3B CAB HAB 116.019 1.61 -HNI CBB CAB HAB 116.872 2.59 -HNI CAB CBB HBB1 119.970 1.50 -HNI CAB CBB HBB2 119.970 1.50 -HNI HBB1 CBB HBB2 120.061 1.50 -HNI C1C NC C4C 105.796 3.00 -HNI CHC C1C NC 122.477 3.00 -HNI CHC C1C C2C 128.232 3.00 -HNI NC C1C C2C 109.291 1.50 -HNI C1C C2C C3C 108.186 3.00 -HNI C1C C2C CMC 126.778 1.50 -HNI C3C C2C CMC 125.036 3.00 -HNI C2C C3C C4C 107.432 3.00 -HNI C2C C3C CAC 125.770 3.00 -HNI C4C C3C CAC 126.798 3.00 -HNI CHD C4C NC 121.757 3.00 -HNI CHD C4C C3C 128.949 3.00 -HNI NC C4C C3C 109.294 2.29 -HNI C2C CMC HMC1 109.572 1.50 -HNI C2C CMC HMC2 109.572 1.50 -HNI C2C CMC HMC3 109.572 1.50 -HNI HMC1 CMC HMC2 109.322 1.87 -HNI HMC1 CMC HMC3 109.322 1.87 -HNI HMC2 CMC HMC3 109.322 1.87 -HNI C3C CAC CBC 127.109 3.00 -HNI C3C CAC HAC 116.019 1.61 -HNI CBC CAC HAC 116.872 2.59 -HNI CAC CBC HBC1 119.970 1.50 -HNI CAC CBC HBC2 119.970 1.50 -HNI HBC1 CBC HBC2 120.061 1.50 -HNI C1D ND C4D 105.249 3.00 -HNI CHD C1D ND 122.751 3.00 -HNI CHD C1D C2D 128.506 3.00 -HNI ND C1D C2D 108.743 1.50 -HNI C1D C2D C3D 108.632 3.00 -HNI C1D C2D CMD 126.624 1.50 -HNI C3D C2D CMD 124.744 3.00 -HNI C2D C3D C4D 108.632 3.00 -HNI C2D C3D CAD 125.990 1.50 -HNI C4D C3D CAD 125.377 3.00 -HNI CHA C4D ND 122.751 3.00 -HNI CHA C4D C3D 128.506 3.00 -HNI ND C4D C3D 108.743 1.50 -HNI C2D CMD HMD1 109.572 1.50 -HNI C2D CMD HMD2 109.572 1.50 -HNI C2D CMD HMD3 109.572 1.50 -HNI HMD1 CMD HMD2 109.322 1.87 -HNI HMD1 CMD HMD3 109.322 1.87 -HNI HMD2 CMD HMD3 109.322 1.87 -HNI C3D CAD CBD 113.932 3.00 -HNI C3D CAD HAD1 109.001 1.50 -HNI C3D CAD HAD2 109.001 1.50 -HNI CBD CAD HAD1 108.631 1.50 -HNI CBD CAD HAD2 108.631 1.50 -HNI HAD1 CAD HAD2 107.419 2.31 -HNI CAD CBD CGD 114.716 3.00 -HNI CAD CBD HBD1 108.790 1.50 -HNI CAD CBD HBD2 108.790 1.50 -HNI CGD CBD HBD1 108.586 1.50 -HNI CGD CBD HBD2 108.586 1.50 -HNI HBD1 CBD HBD2 107.505 1.50 -HNI CBD CGD O1D 117.968 3.00 -HNI CBD CGD O2D 117.968 3.00 -HNI O1D CGD O2D 124.063 1.82 -HNI NC NI NB 90.0 5.0 -HNI NC NI NA 180.0 5.0 -HNI NC NI ND 90.0 5.0 -HNI NB NI NA 90.0 5.0 -HNI NB NI ND 180.0 5.0 -HNI NA NI ND 90.0 5.0 +HNI NI NA C1A 127.3755 5.0 +HNI NI NA C4A 127.3755 5.0 +HNI NI NB C1B 127.1020 5.0 +HNI NI NB C4B 127.1020 5.0 +HNI NI NC C1C 127.1020 5.0 +HNI NI NC C4C 127.1020 5.0 +HNI NI ND C1D 127.3755 5.0 +HNI NI ND C4D 127.3755 5.0 +HNI C1A CHA C4D 124.237 3.00 +HNI C1A CHA HHA 117.882 3.00 +HNI C4D CHA HHA 117.882 3.00 +HNI C4A CHB C1B 124.237 3.00 +HNI C4A CHB HHB 117.882 3.00 +HNI C1B CHB HHB 117.882 3.00 +HNI C4B CHC C1C 124.237 3.00 +HNI C4B CHC HHC 117.882 3.00 +HNI C1C CHC HHC 117.882 3.00 +HNI C4C CHD C1D 124.237 3.00 +HNI C4C CHD HHD 117.882 3.00 +HNI C1D CHD HHD 117.882 3.00 +HNI C1A NA C4A 105.249 3.00 +HNI CHA C1A NA 122.751 3.00 +HNI CHA C1A C2A 128.506 3.00 +HNI NA C1A C2A 108.743 1.50 +HNI C1A C2A C3A 108.632 3.00 +HNI C1A C2A CAA 125.377 3.00 +HNI C3A C2A CAA 125.990 1.50 +HNI C2A C3A C4A 108.632 3.00 +HNI C2A C3A CMA 124.744 3.00 +HNI C4A C3A CMA 126.624 1.50 +HNI CHB C4A NA 122.751 3.00 +HNI CHB C4A C3A 128.506 3.00 +HNI NA C4A C3A 108.743 1.50 +HNI C3A CMA HMA1 109.572 1.50 +HNI C3A CMA HMA2 109.572 1.50 +HNI C3A CMA HMA3 109.572 1.50 +HNI HMA1 CMA HMA2 109.322 1.87 +HNI HMA1 CMA HMA3 109.322 1.87 +HNI HMA2 CMA HMA3 109.322 1.87 +HNI C2A CAA CBA 113.932 3.00 +HNI C2A CAA HAA1 109.001 1.50 +HNI C2A CAA HAA2 109.001 1.50 +HNI CBA CAA HAA1 108.631 1.50 +HNI CBA CAA HAA2 108.631 1.50 +HNI HAA1 CAA HAA2 107.419 2.31 +HNI CAA CBA CGA 114.716 3.00 +HNI CAA CBA HBA1 108.790 1.50 +HNI CAA CBA HBA2 108.790 1.50 +HNI CGA CBA HBA1 108.586 1.50 +HNI CGA CBA HBA2 108.586 1.50 +HNI HBA1 CBA HBA2 107.505 1.50 +HNI CBA CGA O1A 117.968 3.00 +HNI CBA CGA O2A 117.968 3.00 +HNI O1A CGA O2A 124.063 1.82 +HNI C1B NB C4B 105.796 3.00 +HNI CHB C1B NB 122.477 3.00 +HNI CHB C1B C2B 128.232 3.00 +HNI NB C1B C2B 109.291 1.50 +HNI C1B C2B C3B 108.186 3.00 +HNI C1B C2B CMB 126.778 1.50 +HNI C3B C2B CMB 125.036 3.00 +HNI C2B C3B C4B 107.432 3.00 +HNI C2B C3B CAB 125.770 3.00 +HNI C4B C3B CAB 126.798 3.00 +HNI CHC C4B NB 121.757 3.00 +HNI CHC C4B C3B 128.949 3.00 +HNI NB C4B C3B 109.294 2.29 +HNI C2B CMB HMB1 109.572 1.50 +HNI C2B CMB HMB2 109.572 1.50 +HNI C2B CMB HMB3 109.572 1.50 +HNI HMB1 CMB HMB2 109.322 1.87 +HNI HMB1 CMB HMB3 109.322 1.87 +HNI HMB2 CMB HMB3 109.322 1.87 +HNI C3B CAB CBB 127.109 3.00 +HNI C3B CAB HAB 116.019 1.61 +HNI CBB CAB HAB 116.872 2.59 +HNI CAB CBB HBB1 119.970 1.50 +HNI CAB CBB HBB2 119.970 1.50 +HNI HBB1 CBB HBB2 120.061 1.50 +HNI C1C NC C4C 105.796 3.00 +HNI CHC C1C NC 122.477 3.00 +HNI CHC C1C C2C 128.232 3.00 +HNI NC C1C C2C 109.291 1.50 +HNI C1C C2C C3C 108.186 3.00 +HNI C1C C2C CMC 126.778 1.50 +HNI C3C C2C CMC 125.036 3.00 +HNI C2C C3C C4C 107.432 3.00 +HNI C2C C3C CAC 125.770 3.00 +HNI C4C C3C CAC 126.798 3.00 +HNI CHD C4C NC 121.757 3.00 +HNI CHD C4C C3C 128.949 3.00 +HNI NC C4C C3C 109.294 2.29 +HNI C2C CMC HMC1 109.572 1.50 +HNI C2C CMC HMC2 109.572 1.50 +HNI C2C CMC HMC3 109.572 1.50 +HNI HMC1 CMC HMC2 109.322 1.87 +HNI HMC1 CMC HMC3 109.322 1.87 +HNI HMC2 CMC HMC3 109.322 1.87 +HNI C3C CAC CBC 127.109 3.00 +HNI C3C CAC HAC 116.019 1.61 +HNI CBC CAC HAC 116.872 2.59 +HNI CAC CBC HBC1 119.970 1.50 +HNI CAC CBC HBC2 119.970 1.50 +HNI HBC1 CBC HBC2 120.061 1.50 +HNI C1D ND C4D 105.249 3.00 +HNI CHD C1D ND 122.751 3.00 +HNI CHD C1D C2D 128.506 3.00 +HNI ND C1D C2D 108.743 1.50 +HNI C1D C2D C3D 108.632 3.00 +HNI C1D C2D CMD 126.624 1.50 +HNI C3D C2D CMD 124.744 3.00 +HNI C2D C3D C4D 108.632 3.00 +HNI C2D C3D CAD 125.990 1.50 +HNI C4D C3D CAD 125.377 3.00 +HNI CHA C4D ND 122.751 3.00 +HNI CHA C4D C3D 128.506 3.00 +HNI ND C4D C3D 108.743 1.50 +HNI C2D CMD HMD1 109.572 1.50 +HNI C2D CMD HMD2 109.572 1.50 +HNI C2D CMD HMD3 109.572 1.50 +HNI HMD1 CMD HMD2 109.322 1.87 +HNI HMD1 CMD HMD3 109.322 1.87 +HNI HMD2 CMD HMD3 109.322 1.87 +HNI C3D CAD CBD 113.932 3.00 +HNI C3D CAD HAD1 109.001 1.50 +HNI C3D CAD HAD2 109.001 1.50 +HNI CBD CAD HAD1 108.631 1.50 +HNI CBD CAD HAD2 108.631 1.50 +HNI HAD1 CAD HAD2 107.419 2.31 +HNI CAD CBD CGD 114.716 3.00 +HNI CAD CBD HBD1 108.790 1.50 +HNI CAD CBD HBD2 108.790 1.50 +HNI CGD CBD HBD1 108.586 1.50 +HNI CGD CBD HBD2 108.586 1.50 +HNI HBD1 CBD HBD2 107.505 1.50 +HNI CBD CGD O1D 117.968 3.00 +HNI CBD CGD O2D 117.968 3.00 +HNI O1D CGD O2D 124.063 1.82 +HNI NC NI NB 88.8 5.78 +HNI NC NI NA 161.61 8.44 +HNI NC NI ND 88.8 5.78 +HNI NB NI NA 88.8 5.78 +HNI NB NI ND 161.61 8.44 +HNI NA NI ND 88.8 5.78 loop_ _chem_comp_tor.comp_id @@ -505,78 +512,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HNI sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -HNI sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -HNI sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -HNI sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -HNI sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -HNI sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -HNI const_15 C2B C1B NB C4B 0.000 0.0 1 -HNI const_91 C3B C4B NB C1B 0.000 0.0 1 -HNI const_17 NB C1B C2B C3B 0.000 0.0 1 -HNI const_20 CHB C1B C2B CMB 0.000 0.0 1 -HNI const_21 C1B C2B C3B C4B 0.000 0.0 1 -HNI const_24 CMB C2B C3B CAB 0.000 0.0 1 -HNI sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -HNI const_25 C2B C3B C4B NB 0.000 0.0 1 -HNI const_28 CAB C3B C4B CHC 0.000 0.0 1 -HNI sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -HNI sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -HNI sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -HNI sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -HNI sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -HNI sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -HNI sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -HNI sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -HNI const_29 C2C C1C NC C4C 0.000 0.0 1 -HNI const_101 C3C C4C NC C1C 0.000 0.0 1 -HNI const_31 NC C1C C2C C3C 0.000 0.0 1 -HNI const_34 CHC C1C C2C CMC 0.000 0.0 1 -HNI const_35 C1C C2C C3C C4C 0.000 0.0 1 -HNI const_38 CMC C2C C3C CAC 0.000 0.0 1 -HNI sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -HNI const_39 C2C C3C C4C NC 0.000 0.0 1 -HNI const_42 CAC C3C C4C CHD 0.000 0.0 1 -HNI sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -HNI sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -HNI sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -HNI sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -HNI sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -HNI sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -HNI sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -HNI sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -HNI const_43 C2D C1D ND C4D 0.000 0.0 1 -HNI const_111 C3D C4D ND C1D 0.000 0.0 1 -HNI const_45 ND C1D C2D C3D 0.000 0.0 1 -HNI const_48 CHD C1D C2D CMD 0.000 0.0 1 -HNI const_49 C1D C2D C3D C4D 0.000 0.0 1 -HNI const_52 CMD C2D C3D CAD 0.000 0.0 1 -HNI sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -HNI const_53 C2D C3D C4D ND 0.000 0.0 1 -HNI const_56 CAD C3D C4D CHA 0.000 0.0 1 -HNI sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -HNI sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -HNI sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -HNI sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -HNI sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -HNI sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -HNI sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -HNI const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HNI const_89 C3A C4A NA C1A 0.000 0.0 1 -HNI const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HNI const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -HNI sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -HNI const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HNI const_10 CAA C2A C3A CMA 0.000 0.0 1 -HNI const_11 C2A C3A C4A NA 0.000 0.0 1 -HNI const_14 CMA C3A C4A CHB 0.000 0.0 1 -HNI sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +HNI sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +HNI sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +HNI sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +HNI sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +HNI const_0 CHB C1B NB C4B 180.000 0.0 1 +HNI const_1 CHC C4B NB C1B 180.000 0.0 1 +HNI const_2 CHB C1B C2B CMB 0.000 0.0 1 +HNI const_3 CMB C2B C3B CAB 0.000 0.0 1 +HNI sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +HNI const_4 CAB C3B C4B CHC 0.000 0.0 1 +HNI sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +HNI sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +HNI sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +HNI sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +HNI const_5 CHC C1C NC C4C 180.000 0.0 1 +HNI const_6 CHD C4C NC C1C 180.000 0.0 1 +HNI const_7 CHC C1C C2C CMC 0.000 0.0 1 +HNI const_8 CMC C2C C3C CAC 0.000 0.0 1 +HNI sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +HNI const_9 CAC C3C C4C CHD 0.000 0.0 1 +HNI sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +HNI sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +HNI sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +HNI sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +HNI const_10 CHD C1D ND C4D 180.000 0.0 1 +HNI const_11 CHA C4D ND C1D 180.000 0.0 1 +HNI const_12 CHD C1D C2D CMD 0.000 0.0 1 +HNI const_13 CMD C2D C3D CAD 0.000 0.0 1 +HNI sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +HNI const_14 CAD C3D C4D CHA 0.000 0.0 1 +HNI sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +HNI sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +HNI sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +HNI sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +HNI sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +HNI const_15 CHA C1A NA C4A 180.000 0.0 1 +HNI const_16 CHB C4A NA C1A 180.000 0.0 1 +HNI const_17 CHA C1A C2A CAA 0.000 0.0 1 +HNI sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +HNI const_18 CAA C2A C3A CMA 0.000 0.0 1 +HNI const_19 CMA C3A C4A CHB 0.000 0.0 1 +HNI sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HNI plan-15 NI 0.060 +HNI plan-15 NA 0.060 +HNI plan-15 C1A 0.060 +HNI plan-15 C4A 0.060 +HNI plan-16 NI 0.060 +HNI plan-16 NB 0.060 +HNI plan-16 C1B 0.060 +HNI plan-16 C4B 0.060 +HNI plan-17 NI 0.060 +HNI plan-17 NC 0.060 +HNI plan-17 C1C 0.060 +HNI plan-17 C4C 0.060 +HNI plan-18 NI 0.060 +HNI plan-18 ND 0.060 +HNI plan-18 C1D 0.060 +HNI plan-18 C4D 0.060 HNI plan-1 C1B 0.020 HNI plan-1 C2B 0.020 HNI plan-1 C3B 0.020 @@ -685,14 +684,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HNI acedrg 290 "dictionary generator" -HNI acedrg_database 12 "data source" -HNI rdkit 2019.09.1 "Chemoinformatics tool" -HNI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HNI servalcat 0.4.62 'optimization tool' +HNI acedrg 311 'dictionary generator' +HNI 'acedrg_database' 12 'data source' +HNI rdkit 2019.09.1 'Chemoinformatics tool' +HNI servalcat 0.4.93 'optimization tool' +HNI metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HNN.cif b/h/HNN.cif index 5a0e8605c3..10e2727094 100644 --- a/h/HNN.cif +++ b/h/HNN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HNN HNN "PORPHYCENE CONTAINING MN" NON-POLYMER 76 42 . data_comp_HNN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HNN MN MN MN MN 2.00 10.211 2.935 15.905 -HNN O2B O2B O O 0 13.691 5.847 16.974 -HNN CGB CGB C C 0 12.984 6.860 16.785 -HNN O1B O1B O OC -1 12.208 7.339 17.638 -HNN CBB CBB C CH2 0 13.076 7.555 15.429 -HNN CAB CAB C CH2 0 11.921 7.272 14.470 -HNN C2B C2B C CR5 0 11.700 5.821 14.128 -HNN C3B C3B C CR5 0 12.413 5.039 13.259 -HNN CMB CMB C CH3 0 13.598 5.474 12.438 -HNN C1B C1B C CR5 0 10.682 5.013 14.662 -HNN C4C C4C C CR5 0 9.625 5.298 15.634 -HNN C3C C3C C CR5 0 8.518 6.157 15.571 -HNN CAC CAC C CH2 0 8.174 7.025 14.391 -HNN CBD CBD C CH2 0 7.177 6.392 13.423 -HNN CGD CGD C C 0 6.909 7.209 12.163 -HNN O2C O2C O OC -1 5.962 8.023 12.183 -HNN O1C O1C O O 0 7.650 7.023 11.175 -HNN C2C C2C C CR5 0 7.843 6.027 16.754 -HNN CMC CMC C CH3 0 6.589 6.759 17.152 -HNN NC NC N NRD5 0 9.608 4.632 16.821 -HNN C1C C1C C CR5 0 8.577 5.122 17.544 -HNN CB2 CB2 C C1 0 8.211 4.610 18.840 -HNN CB1 CB1 C C1 0 8.027 3.287 19.158 -HNN C4D C4D C CR5 0 8.209 2.161 18.276 -HNN NA NA N NRD5 0 10.509 1.297 14.763 -HNN NB NB N NRD5 -1 10.787 3.756 14.150 -HNN C4B C4B C CR5 0 11.809 3.760 13.265 -HNN CD1 CD1 C C1 0 12.221 2.575 12.543 -HNN CD2 CD2 C C1 0 12.089 1.248 12.888 -HNN C1A C1A C CR5 0 11.470 0.658 14.055 -HNN ND ND N NRD5 -1 9.282 2.042 17.463 -HNN C1D C1D C CR5 0 9.115 0.910 16.730 -HNN C2D C2D C CR5 0 7.876 0.345 17.030 -HNN C7D C7D C CH3 0 7.276 -0.892 16.425 -HNN C3D C3D C CR5 0 7.284 1.136 17.983 -HNN C5D C5D C CH2 0 5.936 0.963 18.631 -HNN C6D C6D C CH3 0 4.837 1.725 17.901 -HNN C4A C4A C CR5 0 10.160 0.489 15.799 -HNN C3A C3A C CR5 0 10.946 -0.661 15.774 -HNN C7A C7A C CH3 0 10.900 -1.802 16.750 -HNN C2A C2A C CR5 0 11.782 -0.568 14.688 -HNN C5A C5A C CH2 0 12.820 -1.560 14.232 -HNN C6A C6A C CH3 0 14.192 -1.294 14.838 -HNN H2 H2 H H 0 13.125 8.527 15.582 -HNN H3 H3 H H 0 13.918 7.284 14.996 -HNN H4 H4 H H 0 11.102 7.634 14.870 -HNN H5 H5 H H 0 12.072 7.779 13.642 -HNN H6 H6 H H 0 14.092 4.697 12.131 -HNN H7 H7 H H 0 14.187 6.028 12.975 -HNN H8 H8 H H 0 13.291 5.982 11.669 -HNN H9 H9 H H 0 7.808 7.880 14.706 -HNN H10 H10 H H 0 8.992 7.234 13.893 -HNN H11 H11 H H 0 7.515 5.506 13.156 -HNN H12 H12 H H 0 6.323 6.253 13.894 -HNN H14 H14 H H 0 6.133 6.275 17.858 -HNN H15 H15 H H 0 5.994 6.833 16.389 -HNN H16 H16 H H 0 6.818 7.648 17.468 -HNN H17 H17 H H 0 7.842 5.208 19.458 -HNN H18 H18 H H 0 7.548 3.146 19.949 -HNN H19 H19 H H 0 12.757 2.713 11.788 -HNN H20 H20 H H 0 12.561 0.665 12.327 -HNN H21 H21 H H 0 6.972 -1.487 17.129 -HNN H22 H22 H H 0 7.941 -1.349 15.885 -HNN H23 H23 H H 0 6.523 -0.646 15.864 -HNN H24 H24 H H 0 5.700 0.008 18.659 -HNN H25 H25 H H 0 5.980 1.284 19.561 -HNN H26 H26 H H 0 3.984 1.576 18.349 -HNN H27 H27 H H 0 4.779 1.411 16.980 -HNN H28 H28 H H 0 5.043 2.678 17.906 -HNN H29 H29 H H 0 10.356 -1.557 17.515 -HNN H30 H30 H H 0 11.798 -2.011 17.054 -HNN H31 H31 H H 0 10.515 -2.583 16.319 -HNN H32 H32 H H 0 12.894 -1.521 13.251 -HNN H33 H33 H H 0 12.535 -2.472 14.470 -HNN H34 H34 H H 0 14.827 -1.958 14.510 -HNN H35 H35 H H 0 14.137 -1.352 15.809 -HNN H36 H36 H H 0 14.494 -0.403 14.583 +HNN MN MN MN MN 2.00 9.747 2.711 15.647 +HNN O2B O2B O O 0 12.501 8.277 17.151 +HNN CGB CGB C C 0 11.357 8.426 16.673 +HNN O1B O1B O OC -1 10.302 8.197 17.301 +HNN CBB CBB C CH2 0 11.240 8.918 15.232 +HNN CAB CAB C CH2 0 11.312 7.873 14.116 +HNN C2B C2B C CR5 0 11.384 6.428 14.542 +HNN C3B C3B C CR5 0 12.590 5.813 14.755 +HNN CMB CMB C CH3 0 13.947 6.456 14.591 +HNN C1B C1B C CR5 0 10.367 5.452 14.811 +HNN C4C C4C C CR5 0 8.896 5.384 14.798 +HNN C3C C3C C CR5 0 7.800 6.257 14.491 +HNN CAC CAC C CH2 0 7.756 7.688 14.019 +HNN CBD CBD C CH2 0 7.803 7.862 12.502 +HNN CGD CGD C C 0 8.121 9.278 12.032 +HNN O2C O2C O OC -1 7.195 10.116 12.030 +HNN O1C O1C O O 0 9.291 9.529 11.671 +HNN C2C C2C C CR5 0 6.651 5.539 14.691 +HNN CMC CMC C CH3 0 5.244 6.053 14.495 +HNN NC NC N NRD5 1 8.391 4.162 15.184 +HNN C1C C1C C CR5 0 7.032 4.243 15.128 +HNN CB2 CB2 C C1 0 6.091 3.193 15.451 +HNN CB1 CB1 C C1 0 6.146 1.901 15.875 +HNN C4D C4D C CR5 0 7.175 0.959 16.235 +HNN NA NA N NRD5 1 11.114 1.273 16.138 +HNN NB NB N NRD5 -1 10.975 4.269 15.173 +HNN C4B C4B C CR5 0 12.322 4.473 15.140 +HNN CD1 CD1 C C1 0 13.349 3.501 15.447 +HNN CD2 CD2 C C1 0 13.405 2.198 15.831 +HNN C1A C1A C CR5 0 12.462 1.140 16.092 +HNN ND ND N NRD5 -1 8.510 1.147 16.090 +HNN C1D C1D C CR5 0 9.130 0.007 16.528 +HNN C2D C2D C CR5 0 8.156 -0.894 17.042 +HNN C7D C7D C CH3 0 8.353 -2.249 17.665 +HNN C3D C3D C CR5 0 6.932 -0.297 16.852 +HNN C5D C5D C CH2 0 5.567 -0.847 17.194 +HNN C6D C6D C CH3 0 4.925 -1.593 16.031 +HNN C4A C4A C CR5 0 10.595 0.041 16.438 +HNN C3A C3A C CR5 0 11.649 -0.914 16.496 +HNN C7A C7A C CH3 0 11.573 -2.394 16.756 +HNN C2A C2A C CR5 0 12.817 -0.220 16.288 +HNN C5A C5A C CH2 0 14.229 -0.759 16.282 +HNN C6A C6A C CH3 0 14.900 -0.662 17.646 +HNN H2 H2 H H 0 10.387 9.402 15.146 +HNN H3 H3 H H 0 11.957 9.576 15.080 +HNN H4 H4 H H 0 10.546 7.992 13.528 +HNN H5 H5 H H 0 12.082 8.087 13.547 +HNN H6 H6 H H 0 14.620 5.963 15.083 +HNN H7 H7 H H 0 13.931 7.364 14.934 +HNN H8 H8 H H 0 14.187 6.473 13.650 +HNN H9 H9 H H 0 6.947 8.127 14.358 +HNN H10 H10 H H 0 8.493 8.182 14.419 +HNN H11 H11 H H 0 8.481 7.250 12.134 +HNN H12 H12 H H 0 6.931 7.596 12.127 +HNN H14 H14 H H 0 4.627 5.317 14.370 +HNN H15 H15 H H 0 5.201 6.618 13.707 +HNN H16 H16 H H 0 4.975 6.568 15.273 +HNN H17 H17 H H 0 5.201 3.463 15.362 +HNN H18 H18 H H 0 5.290 1.527 15.904 +HNN H19 H19 H H 0 14.213 3.842 15.347 +HNN H20 H20 H H 0 14.288 1.941 15.999 +HNN H21 H21 H H 0 7.559 -2.530 18.141 +HNN H22 H22 H H 0 9.087 -2.209 18.298 +HNN H23 H23 H H 0 8.555 -2.899 16.973 +HNN H24 H24 H H 0 5.631 -1.455 17.965 +HNN H25 H25 H H 0 4.974 -0.109 17.463 +HNN H26 H26 H H 0 4.051 -1.931 16.301 +HNN H27 H27 H H 0 5.494 -2.340 15.768 +HNN H28 H28 H H 0 4.818 -0.987 15.275 +HNN H29 H29 H H 0 11.408 -2.550 17.700 +HNN H30 H30 H H 0 12.398 -2.831 16.503 +HNN H31 H31 H H 0 10.853 -2.777 16.231 +HNN H32 H32 H H 0 14.768 -0.259 15.627 +HNN H33 H33 H H 0 14.231 -1.699 15.993 +HNN H34 H34 H H 0 15.803 -1.026 17.593 +HNN H35 H35 H H 0 14.385 -1.169 18.301 +HNN H36 H36 H H 0 14.944 0.272 17.923 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HNN NB MN SING n 2.02 0.03 2.02 0.03 -HNN NC MN SING n 2.02 0.03 2.02 0.03 -HNN MN NA SING n 2.02 0.03 2.02 0.03 -HNN MN ND SING n 2.02 0.03 2.02 0.03 +HNN NB MN SINGLE n 1.97 0.04 1.97 0.04 +HNN NC MN SINGLE n 1.97 0.04 1.97 0.04 +HNN MN NA SINGLE n 1.97 0.04 1.97 0.04 +HNN MN ND SINGLE n 1.97 0.04 1.97 0.04 HNN CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 HNN CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 HNN CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 @@ -282,154 +281,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HNN CBB CGB O2B 117.968 3.00 -HNN CBB CGB O1B 117.968 3.00 -HNN O2B CGB O1B 124.063 1.82 -HNN CAB CBB CGB 114.716 3.00 -HNN CAB CBB H2 108.790 1.50 -HNN CAB CBB H3 108.790 1.50 -HNN CGB CBB H2 108.586 1.50 -HNN CGB CBB H3 108.586 1.50 -HNN H2 CBB H3 107.505 1.50 -HNN C2B CAB CBB 114.394 2.00 -HNN C2B CAB H4 109.035 1.50 -HNN C2B CAB H5 109.035 1.50 -HNN CBB CAB H4 108.631 1.50 -HNN CBB CAB H5 108.631 1.50 -HNN H4 CAB H5 107.419 2.31 -HNN CAB C2B C3B 126.743 3.00 -HNN CAB C2B C1B 125.388 3.00 -HNN C3B C2B C1B 107.869 3.00 -HNN CMB C3B C2B 125.618 1.50 -HNN CMB C3B C4B 126.812 1.50 -HNN C2B C3B C4B 107.569 3.00 -HNN C3B CMB H6 109.572 1.50 -HNN C3B CMB H7 109.572 1.50 -HNN C3B CMB H8 109.572 1.50 -HNN H6 CMB H7 109.322 1.87 -HNN H6 CMB H8 109.322 1.87 -HNN H7 CMB H8 109.322 1.87 -HNN C2B C1B C4C 130.549 2.05 -HNN C2B C1B NB 108.803 1.50 -HNN C4C C1B NB 120.648 2.35 -HNN C3C C4C C1B 130.549 2.05 -HNN C3C C4C NC 108.803 1.50 -HNN C1B C4C NC 120.648 2.35 -HNN CAC C3C C4C 125.388 3.00 -HNN CAC C3C C2C 126.743 3.00 -HNN C4C C3C C2C 107.869 3.00 -HNN CBD CAC C3C 114.394 2.00 -HNN CBD CAC H9 108.631 1.50 -HNN CBD CAC H10 108.631 1.50 -HNN C3C CAC H9 109.035 1.50 -HNN C3C CAC H10 109.035 1.50 -HNN H9 CAC H10 107.419 2.31 -HNN CGD CBD CAC 114.716 3.00 -HNN CGD CBD H11 108.586 1.50 -HNN CGD CBD H12 108.586 1.50 -HNN CAC CBD H11 108.790 1.50 -HNN CAC CBD H12 108.790 1.50 -HNN H11 CBD H12 107.505 1.50 -HNN O1C CGD O2C 124.063 1.82 -HNN O1C CGD CBD 117.968 3.00 -HNN O2C CGD CBD 117.968 3.00 -HNN C3C C2C CMC 125.618 1.50 -HNN C3C C2C C1C 107.569 3.00 -HNN CMC C2C C1C 126.812 1.50 -HNN C2C CMC H14 109.572 1.50 -HNN C2C CMC H15 109.572 1.50 -HNN C2C CMC H16 109.572 1.50 -HNN H14 CMC H15 109.322 1.87 -HNN H14 CMC H16 109.322 1.87 -HNN H15 CMC H16 109.322 1.87 -HNN C4C NC C1C 106.500 1.50 -HNN C2C C1C NC 109.259 1.50 -HNN C2C C1C CB2 128.348 3.00 -HNN NC C1C CB2 122.393 3.00 -HNN C1C CB2 CB1 126.009 3.00 -HNN C1C CB2 H17 118.321 3.00 -HNN CB1 CB2 H17 115.670 1.98 -HNN CB2 CB1 C4D 126.009 3.00 -HNN CB2 CB1 H18 115.670 1.98 -HNN C4D CB1 H18 118.321 3.00 -HNN CB1 C4D ND 122.393 3.00 -HNN CB1 C4D C3D 128.348 3.00 -HNN ND C4D C3D 109.259 1.50 -HNN C1A NA C4A 106.500 1.50 -HNN C1B NB C4B 106.500 1.50 -HNN C3B C4B NB 109.259 1.50 -HNN C3B C4B CD1 128.348 3.00 -HNN NB C4B CD1 122.393 3.00 -HNN C4B CD1 CD2 126.009 3.00 -HNN C4B CD1 H19 118.321 3.00 -HNN CD2 CD1 H19 115.670 1.98 -HNN CD1 CD2 C1A 126.009 3.00 -HNN CD1 CD2 H20 115.670 1.98 -HNN C1A CD2 H20 118.321 3.00 -HNN CD2 C1A NA 122.393 3.00 -HNN CD2 C1A C2A 128.348 3.00 -HNN NA C1A C2A 109.259 1.50 -HNN C4D ND C1D 106.500 1.50 -HNN ND C1D C4A 120.648 2.35 -HNN ND C1D C2D 108.803 1.50 -HNN C4A C1D C2D 130.549 2.05 -HNN C1D C2D C3D 107.869 3.00 -HNN C1D C2D C7D 127.259 3.00 -HNN C3D C2D C7D 124.873 1.50 -HNN C2D C7D H21 109.544 1.50 -HNN C2D C7D H22 109.544 1.50 -HNN C2D C7D H23 109.544 1.50 -HNN H21 C7D H22 109.322 1.87 -HNN H21 C7D H23 109.322 1.87 -HNN H22 C7D H23 109.322 1.87 -HNN C4D C3D C2D 107.569 3.00 -HNN C4D C3D C5D 126.071 3.00 -HNN C2D C3D C5D 126.360 2.33 -HNN C6D C5D C3D 112.705 1.50 -HNN C6D C5D H24 108.996 1.50 -HNN C6D C5D H25 108.996 1.50 -HNN C3D C5D H24 109.068 1.50 -HNN C3D C5D H25 109.068 1.50 -HNN H24 C5D H25 107.849 1.50 -HNN C5D C6D H26 109.532 1.50 -HNN C5D C6D H27 109.532 1.50 -HNN C5D C6D H28 109.532 1.50 -HNN H26 C6D H27 109.323 2.47 -HNN H26 C6D H28 109.323 2.47 -HNN H27 C6D H28 109.323 2.47 -HNN NA C4A C1D 120.648 2.35 -HNN NA C4A C3A 108.803 1.50 -HNN C1D C4A C3A 130.549 2.05 -HNN C2A C3A C4A 107.869 3.00 -HNN C2A C3A C7A 124.873 1.50 -HNN C4A C3A C7A 127.259 3.00 -HNN C3A C7A H29 109.544 1.50 -HNN C3A C7A H30 109.544 1.50 -HNN C3A C7A H31 109.544 1.50 -HNN H29 C7A H30 109.322 1.87 -HNN H29 C7A H31 109.322 1.87 -HNN H30 C7A H31 109.322 1.87 -HNN C1A C2A C5A 126.071 3.00 -HNN C1A C2A C3A 107.569 3.00 -HNN C5A C2A C3A 126.360 2.33 -HNN C2A C5A C6A 112.705 1.50 -HNN C2A C5A H32 109.068 1.50 -HNN C2A C5A H33 109.068 1.50 -HNN C6A C5A H32 108.996 1.50 -HNN C6A C5A H33 108.996 1.50 -HNN H32 C5A H33 107.849 1.50 -HNN C5A C6A H34 109.532 1.50 -HNN C5A C6A H35 109.532 1.50 -HNN C5A C6A H36 109.532 1.50 -HNN H34 C6A H35 109.323 2.47 -HNN H34 C6A H36 109.323 2.47 -HNN H35 C6A H36 109.323 2.47 -HNN NC MN NB 90.000 6.000 -HNN NC MN NA 180.000 6.000 -HNN NC MN ND 90.000 6.000 -HNN NB MN NA 90.000 6.000 -HNN NB MN ND 180.000 6.000 -HNN NA MN ND 90.000 6.000 +HNN MN NB C1B 126.7500 5.0 +HNN MN NB C4B 126.7500 5.0 +HNN MN NC C4C 126.7500 5.0 +HNN MN NC C1C 126.7500 5.0 +HNN MN NA C1A 126.7500 5.0 +HNN MN NA C4A 126.7500 5.0 +HNN MN ND C4D 126.7500 5.0 +HNN MN ND C1D 126.7500 5.0 +HNN CBB CGB O2B 117.968 3.00 +HNN CBB CGB O1B 117.968 3.00 +HNN O2B CGB O1B 124.063 1.82 +HNN CAB CBB CGB 114.716 3.00 +HNN CAB CBB H2 108.790 1.50 +HNN CAB CBB H3 108.790 1.50 +HNN CGB CBB H2 108.586 1.50 +HNN CGB CBB H3 108.586 1.50 +HNN H2 CBB H3 107.505 1.50 +HNN C2B CAB CBB 114.394 2.00 +HNN C2B CAB H4 109.035 1.50 +HNN C2B CAB H5 109.035 1.50 +HNN CBB CAB H4 108.631 1.50 +HNN CBB CAB H5 108.631 1.50 +HNN H4 CAB H5 107.419 2.31 +HNN CAB C2B C3B 126.743 3.00 +HNN CAB C2B C1B 125.388 3.00 +HNN C3B C2B C1B 107.869 3.00 +HNN CMB C3B C2B 125.618 1.50 +HNN CMB C3B C4B 126.812 1.50 +HNN C2B C3B C4B 107.569 3.00 +HNN C3B CMB H6 109.572 1.50 +HNN C3B CMB H7 109.572 1.50 +HNN C3B CMB H8 109.572 1.50 +HNN H6 CMB H7 109.322 1.87 +HNN H6 CMB H8 109.322 1.87 +HNN H7 CMB H8 109.322 1.87 +HNN C2B C1B C4C 130.549 2.05 +HNN C2B C1B NB 108.803 1.50 +HNN C4C C1B NB 120.648 2.35 +HNN C3C C4C C1B 130.549 2.05 +HNN C3C C4C NC 108.803 1.50 +HNN C1B C4C NC 120.648 2.35 +HNN CAC C3C C4C 125.388 3.00 +HNN CAC C3C C2C 126.743 3.00 +HNN C4C C3C C2C 107.869 3.00 +HNN CBD CAC C3C 114.394 2.00 +HNN CBD CAC H9 108.631 1.50 +HNN CBD CAC H10 108.631 1.50 +HNN C3C CAC H9 109.035 1.50 +HNN C3C CAC H10 109.035 1.50 +HNN H9 CAC H10 107.419 2.31 +HNN CGD CBD CAC 114.716 3.00 +HNN CGD CBD H11 108.586 1.50 +HNN CGD CBD H12 108.586 1.50 +HNN CAC CBD H11 108.790 1.50 +HNN CAC CBD H12 108.790 1.50 +HNN H11 CBD H12 107.505 1.50 +HNN O1C CGD O2C 124.063 1.82 +HNN O1C CGD CBD 117.968 3.00 +HNN O2C CGD CBD 117.968 3.00 +HNN C3C C2C CMC 125.618 1.50 +HNN C3C C2C C1C 107.569 3.00 +HNN CMC C2C C1C 126.812 1.50 +HNN C2C CMC H14 109.572 1.50 +HNN C2C CMC H15 109.572 1.50 +HNN C2C CMC H16 109.572 1.50 +HNN H14 CMC H15 109.322 1.87 +HNN H14 CMC H16 109.322 1.87 +HNN H15 CMC H16 109.322 1.87 +HNN C4C NC C1C 106.500 1.50 +HNN C2C C1C NC 109.259 1.50 +HNN C2C C1C CB2 128.348 3.00 +HNN NC C1C CB2 122.393 3.00 +HNN C1C CB2 CB1 126.009 3.00 +HNN C1C CB2 H17 118.321 3.00 +HNN CB1 CB2 H17 115.670 1.98 +HNN CB2 CB1 C4D 126.009 3.00 +HNN CB2 CB1 H18 115.670 1.98 +HNN C4D CB1 H18 118.321 3.00 +HNN CB1 C4D ND 122.393 3.00 +HNN CB1 C4D C3D 128.348 3.00 +HNN ND C4D C3D 109.259 1.50 +HNN C1A NA C4A 106.500 1.50 +HNN C1B NB C4B 106.500 1.50 +HNN C3B C4B NB 109.259 1.50 +HNN C3B C4B CD1 128.348 3.00 +HNN NB C4B CD1 122.393 3.00 +HNN C4B CD1 CD2 126.009 3.00 +HNN C4B CD1 H19 118.321 3.00 +HNN CD2 CD1 H19 115.670 1.98 +HNN CD1 CD2 C1A 126.009 3.00 +HNN CD1 CD2 H20 115.670 1.98 +HNN C1A CD2 H20 118.321 3.00 +HNN CD2 C1A NA 122.393 3.00 +HNN CD2 C1A C2A 128.348 3.00 +HNN NA C1A C2A 109.259 1.50 +HNN C4D ND C1D 106.500 1.50 +HNN ND C1D C4A 120.648 2.35 +HNN ND C1D C2D 108.803 1.50 +HNN C4A C1D C2D 130.549 2.05 +HNN C1D C2D C3D 107.869 3.00 +HNN C1D C2D C7D 127.259 3.00 +HNN C3D C2D C7D 124.873 1.50 +HNN C2D C7D H21 109.544 1.50 +HNN C2D C7D H22 109.544 1.50 +HNN C2D C7D H23 109.544 1.50 +HNN H21 C7D H22 109.322 1.87 +HNN H21 C7D H23 109.322 1.87 +HNN H22 C7D H23 109.322 1.87 +HNN C4D C3D C2D 107.569 3.00 +HNN C4D C3D C5D 126.071 3.00 +HNN C2D C3D C5D 126.360 2.33 +HNN C6D C5D C3D 112.705 1.50 +HNN C6D C5D H24 108.996 1.50 +HNN C6D C5D H25 108.996 1.50 +HNN C3D C5D H24 109.068 1.50 +HNN C3D C5D H25 109.068 1.50 +HNN H24 C5D H25 107.849 1.50 +HNN C5D C6D H26 109.532 1.50 +HNN C5D C6D H27 109.532 1.50 +HNN C5D C6D H28 109.532 1.50 +HNN H26 C6D H27 109.323 2.47 +HNN H26 C6D H28 109.323 2.47 +HNN H27 C6D H28 109.323 2.47 +HNN NA C4A C1D 120.648 2.35 +HNN NA C4A C3A 108.803 1.50 +HNN C1D C4A C3A 130.549 2.05 +HNN C2A C3A C4A 107.869 3.00 +HNN C2A C3A C7A 124.873 1.50 +HNN C4A C3A C7A 127.259 3.00 +HNN C3A C7A H29 109.544 1.50 +HNN C3A C7A H30 109.544 1.50 +HNN C3A C7A H31 109.544 1.50 +HNN H29 C7A H30 109.322 1.87 +HNN H29 C7A H31 109.322 1.87 +HNN H30 C7A H31 109.322 1.87 +HNN C1A C2A C5A 126.071 3.00 +HNN C1A C2A C3A 107.569 3.00 +HNN C5A C2A C3A 126.360 2.33 +HNN C2A C5A C6A 112.705 1.50 +HNN C2A C5A H32 109.068 1.50 +HNN C2A C5A H33 109.068 1.50 +HNN C6A C5A H32 108.996 1.50 +HNN C6A C5A H33 108.996 1.50 +HNN H32 C5A H33 107.849 1.50 +HNN C5A C6A H34 109.532 1.50 +HNN C5A C6A H35 109.532 1.50 +HNN C5A C6A H36 109.532 1.50 +HNN H34 C6A H35 109.323 2.47 +HNN H34 C6A H36 109.323 2.47 +HNN H35 C6A H36 109.323 2.47 +HNN NB MN NC 90.0 5.0 +HNN NB MN NA 90.0 5.0 +HNN NB MN ND 180.0 5.0 +HNN NC MN NA 180.0 5.0 +HNN NC MN ND 90.0 5.0 +HNN NA MN ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -441,74 +448,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HNN sp2_sp3_14 C4C C3C CAC CBD -90.000 20.0 6 -HNN const_31 C1C C2C C3C C4C 0.000 0.0 1 -HNN const_34 CMC C2C C3C CAC 0.000 0.0 1 -HNN sp3_sp3_1 C3C CAC CBD CGD 180.000 10.0 3 -HNN sp2_sp3_2 O1C CGD CBD CAC 120.000 20.0 6 -HNN sp2_sp3_25 C3C C2C CMC H14 150.000 20.0 6 -HNN const_35 NC C1C C2C C3C 0.000 0.0 1 -HNN const_38 CB2 C1C C2C CMC 0.000 0.0 1 -HNN const_39 C2C C1C NC C4C 0.000 0.0 1 -HNN sp2_sp2_71 C2C C1C CB2 CB1 180.000 5.0 2 -HNN sp2_sp2_74 NC C1C CB2 H17 180.000 5.0 2 -HNN sp2_sp3_32 O2B CGB CBB CAB 120.000 20.0 6 -HNN sp2_sp2_79 C4D CB1 CB2 C1C 180.000 5.0 2 -HNN sp2_sp2_82 H18 CB1 CB2 H17 180.000 5.0 2 -HNN sp2_sp2_85 C3D C4D CB1 CB2 180.000 5.0 2 -HNN sp2_sp2_88 ND C4D CB1 H18 180.000 5.0 2 -HNN const_41 C3D C4D ND C1D 0.000 0.0 1 -HNN const_89 C2D C3D C4D ND 0.000 0.0 1 -HNN const_92 C5D C3D C4D CB1 0.000 0.0 1 -HNN const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -HNN const_83 C3A C4A NA C1A 0.000 0.0 1 -HNN const_23 C3B C4B NB C1B 0.000 0.0 1 -HNN sp2_sp2_63 C3B C4B CD1 CD2 180.000 5.0 2 -HNN sp2_sp2_66 NB C4B CD1 H19 180.000 5.0 2 -HNN sp2_sp2_67 C4B CD1 CD2 C1A 180.000 5.0 2 -HNN sp2_sp2_70 H19 CD1 CD2 H20 180.000 5.0 2 -HNN sp2_sp2_75 C2A C1A CD2 CD1 180.000 5.0 2 -HNN sp2_sp2_78 NA C1A CD2 H20 180.000 5.0 2 -HNN const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -HNN const_sp2_sp2_6 CD2 C1A C2A C5A 0.000 0.0 1 -HNN const_43 C2D C1D ND C4D 0.000 0.0 1 -HNN const_45 ND C1D C2D C3D 0.000 0.0 1 -HNN const_48 C4A C1D C2D C7D 0.000 0.0 1 -HNN sp2_sp2_93 C2D C1D C4A C3A 180.000 5.0 2 -HNN sp2_sp2_96 ND C1D C4A NA 180.000 5.0 2 -HNN sp2_sp3_55 C1D C2D C7D H21 150.000 20.0 6 -HNN const_49 C1D C2D C3D C4D 0.000 0.0 1 -HNN const_52 C7D C2D C3D C5D 0.000 0.0 1 -HNN sp2_sp3_50 C4D C3D C5D C6D -90.000 20.0 6 -HNN sp3_sp3_19 C3D C5D C6D H26 180.000 10.0 3 -HNN const_11 C2A C3A C4A NA 0.000 0.0 1 -HNN const_14 C7A C3A C4A C1D 0.000 0.0 1 -HNN sp2_sp3_43 C2A C3A C7A H29 150.000 20.0 6 -HNN const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -HNN const_10 C5A C2A C3A C7A 0.000 0.0 1 -HNN sp2_sp3_38 C1A C2A C5A C6A -90.000 20.0 6 -HNN sp3_sp3_10 C2B CAB CBB CGB 180.000 10.0 3 -HNN sp3_sp3_28 C2A C5A C6A H34 180.000 10.0 3 -HNN sp2_sp3_8 C3B C2B CAB CBB -90.000 20.0 6 -HNN const_15 C1B C2B C3B C4B 0.000 0.0 1 -HNN const_18 CAB C2B C3B CMB 0.000 0.0 1 -HNN const_53 NB C1B C2B C3B 0.000 0.0 1 -HNN const_56 C4C C1B C2B CAB 0.000 0.0 1 -HNN const_19 C2B C3B C4B NB 0.000 0.0 1 -HNN const_22 CMB C3B C4B CD1 0.000 0.0 1 -HNN sp2_sp3_19 C2B C3B CMB H6 150.000 20.0 6 -HNN const_25 C2B C1B NB C4B 0.000 0.0 1 -HNN sp2_sp2_57 C2B C1B C4C C3C 180.000 5.0 2 -HNN sp2_sp2_60 NB C1B C4C NC 180.000 5.0 2 -HNN const_27 C2C C3C C4C NC 0.000 0.0 1 -HNN const_30 CAC C3C C4C C1B 0.000 0.0 1 -HNN const_61 C3C C4C NC C1C 0.000 0.0 1 +HNN sp2_sp3_1 C4C C3C CAC CBD -90.000 20.0 6 +HNN const_0 CMC C2C C3C CAC 0.000 0.0 1 +HNN sp3_sp3_1 C3C CAC CBD CGD 180.000 10.0 3 +HNN sp2_sp3_2 O1C CGD CBD CAC 120.000 20.0 6 +HNN sp2_sp3_3 C3C C2C CMC H14 150.000 20.0 6 +HNN const_1 CB2 C1C C2C CMC 0.000 0.0 1 +HNN const_2 CB2 C1C NC C4C 180.000 0.0 1 +HNN sp2_sp2_1 C2C C1C CB2 CB1 180.000 5.0 2 +HNN sp2_sp3_4 O2B CGB CBB CAB 120.000 20.0 6 +HNN sp2_sp2_2 C4D CB1 CB2 C1C 180.000 5.0 2 +HNN sp2_sp2_3 ND C4D CB1 CB2 0.000 5.0 2 +HNN const_3 CB1 C4D ND C1D 180.000 0.0 1 +HNN const_4 C5D C3D C4D CB1 0.000 0.0 1 +HNN const_5 CD2 C1A NA C4A 180.000 0.0 1 +HNN const_6 C1D C4A NA C1A 180.000 0.0 1 +HNN const_7 CD1 C4B NB C1B 180.000 0.0 1 +HNN sp2_sp2_4 C3B C4B CD1 CD2 180.000 5.0 2 +HNN sp2_sp2_5 C4B CD1 CD2 C1A 180.000 5.0 2 +HNN sp2_sp2_6 NA C1A CD2 CD1 0.000 5.0 2 +HNN const_8 CD2 C1A C2A C5A 0.000 0.0 1 +HNN const_9 C4A C1D ND C4D 180.000 0.0 1 +HNN const_10 ND C1D C2D C7D 180.000 0.0 1 +HNN sp2_sp2_7 ND C1D C4A NA 180.000 5.0 2 +HNN sp2_sp3_5 C1D C2D C7D H21 150.000 20.0 6 +HNN const_11 C7D C2D C3D C5D 0.000 0.0 1 +HNN sp2_sp3_6 C4D C3D C5D C6D -90.000 20.0 6 +HNN sp3_sp3_2 C3D C5D C6D H26 180.000 10.0 3 +HNN const_12 C7A C3A C4A NA 180.000 0.0 1 +HNN sp2_sp3_7 C2A C3A C7A H29 150.000 20.0 6 +HNN const_13 C5A C2A C3A C7A 0.000 0.0 1 +HNN sp2_sp3_8 C1A C2A C5A C6A -90.000 20.0 6 +HNN sp3_sp3_3 C2B CAB CBB CGB 180.000 10.0 3 +HNN sp3_sp3_4 C2A C5A C6A H34 180.000 10.0 3 +HNN sp2_sp3_9 C3B C2B CAB CBB -90.000 20.0 6 +HNN const_14 CAB C2B C3B CMB 0.000 0.0 1 +HNN const_15 C4C C1B C2B CAB 0.000 0.0 1 +HNN const_16 CMB C3B C4B CD1 0.000 0.0 1 +HNN sp2_sp3_10 C2B C3B CMB H6 150.000 20.0 6 +HNN const_17 C2B C1B NB C4B 0.000 0.0 1 +HNN sp2_sp2_8 C2B C1B C4C C3C 180.000 5.0 2 +HNN const_18 CAC C3C C4C C1B 0.000 0.0 1 +HNN const_19 C3C C4C NC C1C 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HNN plan-11 MN 0.060 +HNN plan-11 NB 0.060 +HNN plan-11 C1B 0.060 +HNN plan-11 C4B 0.060 +HNN plan-12 MN 0.060 +HNN plan-12 NC 0.060 +HNN plan-12 C4C 0.060 +HNN plan-12 C1C 0.060 +HNN plan-13 MN 0.060 +HNN plan-13 NA 0.060 +HNN plan-13 C1A 0.060 +HNN plan-13 C4A 0.060 +HNN plan-14 MN 0.060 +HNN plan-14 ND 0.060 +HNN plan-14 C4D 0.060 +HNN plan-14 C1D 0.060 HNN plan-1 C1B 0.020 HNN plan-1 C1C 0.020 HNN plan-1 C2C 0.020 @@ -601,14 +604,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HNN acedrg 289 "dictionary generator" -HNN acedrg_database 12 "data source" -HNN rdkit 2019.09.1 "Chemoinformatics tool" -HNN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HNN servalcat 0.4.62 'optimization tool' +HNN acedrg 311 'dictionary generator' +HNN 'acedrg_database' 12 'data source' +HNN rdkit 2019.09.1 'Chemoinformatics tool' +HNN servalcat 0.4.93 'optimization tool' +HNN metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HP5.cif b/h/HP5.cif index 3d4c7b586e..54038ca76b 100644 --- a/h/HP5.cif +++ b/h/HP5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HP5 HP5 "Peroxidized Heme Form 2" NON-POLYMER 74 44 . data_comp_HP5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HP5 FE FE FE FE 2.00 -12.347 -64.061 -38.149 -HP5 O2 O2 O OH1 0 -14.031 -67.352 -33.080 -HP5 O2A O2A O O 0 -6.680 -58.660 -39.684 -HP5 CGA CGA C C 0 -6.305 -59.387 -38.740 -HP5 O1A O1A O OC -1 -5.183 -59.305 -38.197 -HP5 CBA CBA C CH2 0 -7.277 -60.441 -38.218 -HP5 CAA CAA C CH2 0 -7.308 -61.735 -39.026 -HP5 C2A C2A C CR5 0 -8.340 -62.723 -38.543 -HP5 C1A C1A C CR5 0 -9.671 -62.764 -38.913 -HP5 CHA CHA C C1 0 -10.329 -61.907 -39.801 -HP5 C3A C3A C CR5 0 -8.139 -63.735 -37.649 -HP5 CMA CMA C CH3 0 -6.830 -64.073 -36.981 -HP5 C4A C4A C CR5 0 -9.338 -64.386 -37.492 -HP5 CHB CHB C C1 0 -9.611 -65.491 -36.677 -HP5 C1B C1B C CR5 0 -10.838 -66.091 -36.385 -HP5 C2B C2B C CR5 0 -11.045 -67.259 -35.658 -HP5 CMB CMB C CH3 0 -9.990 -68.124 -35.026 -HP5 C3B C3B C CR5 0 -12.408 -67.491 -35.615 -HP5 CAB CAB C C 0 -13.135 -68.597 -34.966 -HP5 O1 O1 O O 0 -13.278 -68.480 -33.641 -HP5 CBB CBB C C2 0 -13.672 -69.716 -35.564 -HP5 NB NB N NRD5 -1 -12.033 -65.589 -36.814 -HP5 NA NA N NRD5 0 -10.292 -63.775 -38.251 -HP5 ND ND N NRD5 -1 -12.663 -62.458 -39.414 -HP5 C4D C4D C CR5 0 -11.693 -61.775 -40.080 -HP5 C3D C3D C CR5 0 -12.274 -60.979 -41.049 -HP5 CAD CAD C CH2 0 -11.550 -60.071 -42.012 -HP5 CBD CBD C CH2 0 -11.316 -58.657 -41.487 -HP5 CGD CGD C C 0 -10.855 -57.658 -42.545 -HP5 O1D O1D O OC -1 -11.717 -56.922 -43.070 -HP5 O2D O2D O O 0 -9.640 -57.627 -42.831 -HP5 NC NC N NRD5 0 -14.396 -64.383 -38.033 -HP5 C1C C1C C CR5 0 -15.046 -65.329 -37.303 -HP5 CHC CHC C C1 0 -14.385 -66.291 -36.534 -HP5 C4B C4B C CR5 0 -13.006 -66.454 -36.321 -HP5 C2C C2C C CR5 0 -16.424 -65.199 -37.452 -HP5 CMC CMC C CH3 0 -17.463 -66.043 -36.763 -HP5 C3C C3C C CR5 0 -16.655 -64.073 -38.279 -HP5 CAC CAC C C1 0 -17.925 -63.499 -38.801 -HP5 CBC CBC C C2 0 -19.073 -64.037 -39.140 -HP5 C4C C4C C CR5 0 -15.388 -63.625 -38.645 -HP5 CHD CHD C C1 0 -15.084 -62.547 -39.503 -HP5 C1D C1D C CR5 0 -13.851 -62.057 -39.944 -HP5 C2D C2D C CR5 0 -13.624 -61.160 -40.962 -HP5 CMD CMD C CH3 0 -14.658 -60.480 -41.824 -HP5 H1 H1 H H 0 -13.623 -67.251 -32.307 -HP5 H3 H3 H H 0 -7.037 -60.655 -37.287 -HP5 H4 H4 H H 0 -8.183 -60.053 -38.208 -HP5 H5 H5 H H 0 -7.481 -61.514 -39.967 -HP5 H6 H6 H H 0 -6.416 -62.144 -39.000 -HP5 H7 H7 H H 0 -9.766 -61.315 -40.276 -HP5 H8 H8 H H 0 -6.992 -64.521 -36.136 -HP5 H9 H9 H H 0 -6.325 -63.263 -36.807 -HP5 H10 H10 H H 0 -6.311 -64.657 -37.559 -HP5 H11 H11 H H 0 -8.859 -65.891 -36.264 -HP5 H12 H12 H H 0 -10.387 -68.677 -34.334 -HP5 H13 H13 H H 0 -9.303 -67.566 -34.628 -HP5 H14 H14 H H 0 -9.589 -68.694 -35.702 -HP5 H15 H15 H H 0 -14.119 -70.358 -35.029 -HP5 H16 H16 H H 0 -13.586 -69.826 -36.502 -HP5 H17 H17 H H 0 -10.680 -60.466 -42.241 -HP5 H18 H18 H H 0 -12.048 -60.014 -42.856 -HP5 H19 H19 H H 0 -12.152 -58.326 -41.086 -HP5 H20 H20 H H 0 -10.639 -58.692 -40.773 -HP5 H22 H22 H H 0 -14.930 -66.928 -36.095 -HP5 H23 H23 H H 0 -17.209 -66.979 -36.810 -HP5 H24 H24 H H 0 -18.325 -65.931 -37.186 -HP5 H25 H25 H H 0 -17.529 -65.777 -35.831 -HP5 H26 H26 H H 0 -17.889 -62.583 -39.028 -HP5 H27 H27 H H 0 -19.765 -63.492 -39.476 -HP5 H28 H28 H H 0 -19.213 -64.963 -39.036 -HP5 H29 H29 H H 0 -15.839 -62.107 -39.864 -HP5 H30 H30 H H 0 -15.487 -60.983 -41.815 -HP5 H31 H31 H H 0 -14.345 -60.426 -42.741 -HP5 H32 H32 H H 0 -14.823 -59.584 -41.488 +HP5 FE FE FE FE 2.00 -12.459 -64.072 -38.095 +HP5 O2 O2 O OH1 0 -14.602 -66.694 -33.456 +HP5 O2A O2A O O 0 -6.799 -58.721 -39.854 +HP5 CGA CGA C C 0 -6.215 -59.643 -39.245 +HP5 O1A O1A O OC -1 -4.974 -59.770 -39.192 +HP5 CBA CBA C CH2 0 -7.072 -60.677 -38.521 +HP5 CAA CAA C CH2 0 -7.354 -61.943 -39.326 +HP5 C2A C2A C CR5 0 -8.403 -62.840 -38.718 +HP5 C1A C1A C CR5 0 -9.767 -62.768 -38.933 +HP5 CHA CHA C C1 0 -10.460 -61.855 -39.746 +HP5 C3A C3A C CR5 0 -8.184 -63.873 -37.850 +HP5 CMA CMA C CH3 0 -6.834 -64.311 -37.342 +HP5 C4A C4A C CR5 0 -9.408 -64.424 -37.546 +HP5 CHB CHB C C1 0 -9.686 -65.511 -36.697 +HP5 C1B C1B C CR5 0 -10.909 -66.103 -36.334 +HP5 C2B C2B C CR5 0 -11.100 -67.166 -35.455 +HP5 CMB CMB C CH3 0 -10.017 -67.899 -34.711 +HP5 C3B C3B C CR5 0 -12.476 -67.458 -35.413 +HP5 CAB CAB C C 0 -13.187 -68.455 -34.584 +HP5 O1 O1 O O 0 -14.181 -68.072 -33.756 +HP5 CBB CBB C C2 0 -12.869 -69.792 -34.404 +HP5 NB NB N NRD5 -1 -12.108 -65.688 -36.810 +HP5 NA NA N NRD5 1 -10.378 -63.739 -38.209 +HP5 ND ND N NRD5 -1 -12.789 -62.526 -39.487 +HP5 C4D C4D C CR5 0 -11.830 -61.737 -40.038 +HP5 C3D C3D C CR5 0 -12.430 -60.829 -40.890 +HP5 CAD CAD C CH2 0 -11.736 -59.764 -41.701 +HP5 CBD CBD C CH2 0 -11.547 -58.441 -40.964 +HP5 CGD CGD C C 0 -10.847 -57.356 -41.778 +HP5 O1D O1D O OC -1 -9.619 -57.201 -41.614 +HP5 O2D O2D O O 0 -11.539 -56.678 -42.567 +HP5 NC NC N NRD5 1 -14.527 -64.494 -38.071 +HP5 C1C C1C C CR5 0 -15.143 -65.480 -37.376 +HP5 CHC CHC C C1 0 -14.455 -66.364 -36.524 +HP5 C4B C4B C CR5 0 -13.080 -66.486 -36.217 +HP5 C2C C2C C CR5 0 -16.510 -65.470 -37.651 +HP5 CMC CMC C CH3 0 -17.538 -66.409 -37.083 +HP5 C3C C3C C CR5 0 -16.759 -64.392 -38.545 +HP5 CAC CAC C C1 0 -18.028 -63.945 -39.190 +HP5 CBC CBC C C2 0 -19.301 -64.116 -38.913 +HP5 C4C C4C C CR5 0 -15.506 -63.839 -38.809 +HP5 CHD CHD C C1 0 -15.208 -62.723 -39.635 +HP5 C1D C1D C CR5 0 -13.986 -62.126 -39.995 +HP5 C2D C2D C CR5 0 -13.774 -61.073 -40.855 +HP5 CMD CMD C CH3 0 -14.803 -60.307 -41.647 +HP5 H1 H1 H H 0 -14.897 -66.789 -32.633 +HP5 H3 H3 H H 0 -6.619 -60.929 -37.684 +HP5 H4 H4 H H 0 -7.930 -60.259 -38.279 +HP5 H5 H5 H H 0 -7.633 -61.682 -40.231 +HP5 H6 H6 H H 0 -6.514 -62.440 -39.435 +HP5 H7 H7 H H 0 -9.914 -61.196 -40.150 +HP5 H8 H8 H H 0 -6.933 -64.831 -36.530 +HP5 H9 H9 H H 0 -6.286 -63.535 -37.144 +HP5 H10 H10 H H 0 -6.392 -64.852 -38.017 +HP5 H11 H11 H H 0 -8.924 -65.922 -36.319 +HP5 H12 H12 H H 0 -10.391 -68.330 -33.926 +HP5 H13 H13 H H 0 -9.331 -67.274 -34.427 +HP5 H14 H14 H H 0 -9.622 -68.571 -35.290 +HP5 H15 H15 H H 0 -13.337 -70.309 -33.760 +HP5 H16 H16 H H 0 -12.182 -70.175 -34.934 +HP5 H17 H17 H H 0 -10.854 -60.093 -41.982 +HP5 H18 H18 H H 0 -12.237 -59.594 -42.529 +HP5 H19 H19 H H 0 -12.429 -58.104 -40.687 +HP5 H20 H20 H H 0 -11.023 -58.606 -40.147 +HP5 H22 H22 H H 0 -14.994 -66.999 -36.076 +HP5 H23 H23 H H 0 -17.142 -67.281 -36.925 +HP5 H24 H24 H H 0 -18.272 -66.512 -37.708 +HP5 H25 H25 H H 0 -17.876 -66.054 -36.245 +HP5 H26 H26 H H 0 -17.918 -63.459 -39.992 +HP5 H27 H27 H H 0 -19.957 -63.773 -39.497 +HP5 H28 H28 H H 0 -19.562 -64.549 -38.118 +HP5 H29 H29 H H 0 -15.974 -62.288 -39.979 +HP5 H30 H30 H H 0 -15.667 -60.741 -41.590 +HP5 H31 H31 H H 0 -14.537 -60.269 -42.580 +HP5 H32 H32 H H 0 -14.874 -59.403 -41.298 loop_ _chem_comp_acedrg.comp_id @@ -186,10 +185,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HP5 ND FE SING n 1.9 0.06 1.9 0.06 -HP5 FE NA SING n 1.9 0.06 1.9 0.06 -HP5 FE NC SING n 1.9 0.06 1.9 0.06 -HP5 FE NB SING n 1.9 0.06 1.9 0.06 +HP5 ND FE SINGLE n 2.04 0.09 2.04 0.09 +HP5 FE NA SINGLE n 2.04 0.09 2.04 0.09 +HP5 FE NC SINGLE n 2.04 0.09 2.04 0.09 +HP5 FE NB SINGLE n 2.04 0.09 2.04 0.09 HP5 CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 HP5 CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 HP5 CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 @@ -276,144 +275,152 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -HP5 O1 O2 H1 100.701 3.00 -HP5 O2A CGA O1A 124.063 1.82 -HP5 O2A CGA CBA 117.968 3.00 -HP5 O1A CGA CBA 117.968 3.00 -HP5 CAA CBA CGA 114.716 3.00 -HP5 CAA CBA H3 108.790 1.50 -HP5 CAA CBA H4 108.790 1.50 -HP5 CGA CBA H3 108.586 1.50 -HP5 CGA CBA H4 108.586 1.50 -HP5 H3 CBA H4 107.505 1.50 -HP5 C2A CAA CBA 113.932 3.00 -HP5 C2A CAA H5 109.001 1.50 -HP5 C2A CAA H6 109.001 1.50 -HP5 CBA CAA H5 108.631 1.50 -HP5 CBA CAA H6 108.631 1.50 -HP5 H5 CAA H6 107.419 2.31 -HP5 CAA C2A C1A 125.377 3.00 -HP5 CAA C2A C3A 125.990 1.50 -HP5 C1A C2A C3A 108.632 3.00 -HP5 CHA C1A C2A 128.506 3.00 -HP5 CHA C1A NA 122.751 3.00 -HP5 C2A C1A NA 108.743 1.50 -HP5 C4D CHA C1A 124.237 3.00 -HP5 C4D CHA H7 117.882 3.00 -HP5 C1A CHA H7 117.882 3.00 -HP5 C2A C3A C4A 108.632 3.00 -HP5 C2A C3A CMA 124.744 3.00 -HP5 C4A C3A CMA 126.624 1.50 -HP5 C3A CMA H8 109.572 1.50 -HP5 C3A CMA H9 109.572 1.50 -HP5 C3A CMA H10 109.572 1.50 -HP5 H8 CMA H9 109.322 1.87 -HP5 H8 CMA H10 109.322 1.87 -HP5 H9 CMA H10 109.322 1.87 -HP5 NA C4A C3A 108.743 1.50 -HP5 NA C4A CHB 122.751 3.00 -HP5 C3A C4A CHB 128.506 3.00 -HP5 C4A CHB C1B 124.237 3.00 -HP5 C4A CHB H11 117.882 3.00 -HP5 C1B CHB H11 117.882 3.00 -HP5 NB C1B CHB 122.477 3.00 -HP5 NB C1B C2B 109.291 1.50 -HP5 CHB C1B C2B 128.232 3.00 -HP5 C1B C2B C3B 108.186 3.00 -HP5 C1B C2B CMB 125.622 1.50 -HP5 C3B C2B CMB 126.192 1.55 -HP5 C2B CMB H12 109.572 1.50 -HP5 C2B CMB H13 109.572 1.50 -HP5 C2B CMB H14 109.572 1.50 -HP5 H12 CMB H13 109.322 1.87 -HP5 H12 CMB H14 109.322 1.87 -HP5 H13 CMB H14 109.322 1.87 -HP5 C4B C3B C2B 107.432 3.00 -HP5 C4B C3B CAB 122.901 3.00 -HP5 C2B C3B CAB 129.667 3.00 -HP5 C3B CAB CBB 127.622 3.00 -HP5 C3B CAB O1 115.081 3.00 -HP5 CBB CAB O1 117.298 3.00 -HP5 CAB O1 O2 120.000 3.00 -HP5 CAB CBB H15 119.273 3.00 -HP5 CAB CBB H16 119.273 3.00 -HP5 H15 CBB H16 121.454 3.00 -HP5 C1B NB C4B 105.796 3.00 -HP5 C1A NA C4A 105.249 3.00 -HP5 C4D ND C1D 105.249 3.00 -HP5 C3D C4D CHA 128.506 3.00 -HP5 C3D C4D ND 108.743 1.50 -HP5 CHA C4D ND 122.751 3.00 -HP5 CAD C3D C2D 125.990 1.50 -HP5 CAD C3D C4D 125.377 3.00 -HP5 C2D C3D C4D 108.632 3.00 -HP5 CBD CAD C3D 113.932 3.00 -HP5 CBD CAD H17 108.631 1.50 -HP5 CBD CAD H18 108.631 1.50 -HP5 C3D CAD H17 109.001 1.50 -HP5 C3D CAD H18 109.001 1.50 -HP5 H17 CAD H18 107.419 2.31 -HP5 CGD CBD CAD 114.716 3.00 -HP5 CGD CBD H19 108.586 1.50 -HP5 CGD CBD H20 108.586 1.50 -HP5 CAD CBD H19 108.790 1.50 -HP5 CAD CBD H20 108.790 1.50 -HP5 H19 CBD H20 107.505 1.50 -HP5 O2D CGD O1D 124.063 1.82 -HP5 O2D CGD CBD 117.968 3.00 -HP5 O1D CGD CBD 117.968 3.00 -HP5 C4C NC C1C 105.796 3.00 -HP5 NC C1C C2C 109.291 1.50 -HP5 NC C1C CHC 122.477 3.00 -HP5 C2C C1C CHC 128.232 3.00 -HP5 C1C CHC C4B 124.237 3.00 -HP5 C1C CHC H22 117.882 3.00 -HP5 C4B CHC H22 117.882 3.00 -HP5 NB C4B CHC 121.757 3.00 -HP5 NB C4B C3B 109.294 2.29 -HP5 CHC C4B C3B 128.949 3.00 -HP5 C3C C2C C1C 108.186 3.00 -HP5 C3C C2C CMC 125.036 3.00 -HP5 C1C C2C CMC 126.778 1.50 -HP5 C2C CMC H23 109.572 1.50 -HP5 C2C CMC H24 109.572 1.50 -HP5 C2C CMC H25 109.572 1.50 -HP5 H23 CMC H24 109.322 1.87 -HP5 H23 CMC H25 109.322 1.87 -HP5 H24 CMC H25 109.322 1.87 -HP5 CAC C3C C4C 126.798 3.00 -HP5 CAC C3C C2C 125.770 3.00 -HP5 C4C C3C C2C 107.432 3.00 -HP5 CBC CAC C3C 127.109 3.00 -HP5 CBC CAC H26 116.872 2.59 -HP5 C3C CAC H26 116.019 1.61 -HP5 CAC CBC H27 119.970 1.50 -HP5 CAC CBC H28 119.970 1.50 -HP5 H27 CBC H28 120.061 1.50 -HP5 CHD C4C C3C 128.949 3.00 -HP5 CHD C4C NC 121.757 3.00 -HP5 C3C C4C NC 109.294 2.29 -HP5 C1D CHD C4C 124.237 3.00 -HP5 C1D CHD H29 117.882 3.00 -HP5 C4C CHD H29 117.882 3.00 -HP5 C2D C1D CHD 128.506 3.00 -HP5 C2D C1D ND 108.743 1.50 -HP5 CHD C1D ND 122.751 3.00 -HP5 CMD C2D C3D 124.744 3.00 -HP5 CMD C2D C1D 126.624 1.50 -HP5 C3D C2D C1D 108.632 3.00 -HP5 C2D CMD H30 109.572 1.50 -HP5 C2D CMD H31 109.572 1.50 -HP5 C2D CMD H32 109.572 1.50 -HP5 H30 CMD H31 109.322 1.87 -HP5 H30 CMD H32 109.322 1.87 -HP5 H31 CMD H32 109.322 1.87 -HP5 NB FE NA 90.0 5.0 -HP5 NB FE ND 180.0 5.0 -HP5 NB FE NC 90.0 5.0 -HP5 NA FE ND 90.0 5.0 -HP5 NA FE NC 180.0 5.0 -HP5 ND FE NC 90.0 5.0 +HP5 FE ND C4D 127.3755 5.0 +HP5 FE ND C1D 127.3755 5.0 +HP5 FE NA C1A 127.3755 5.0 +HP5 FE NA C4A 127.3755 5.0 +HP5 FE NC C4C 127.1020 5.0 +HP5 FE NC C1C 127.1020 5.0 +HP5 FE NB C1B 127.1020 5.0 +HP5 FE NB C4B 127.1020 5.0 +HP5 O1 O2 H1 100.701 3.00 +HP5 O2A CGA O1A 124.063 1.82 +HP5 O2A CGA CBA 117.968 3.00 +HP5 O1A CGA CBA 117.968 3.00 +HP5 CAA CBA CGA 114.716 3.00 +HP5 CAA CBA H3 108.790 1.50 +HP5 CAA CBA H4 108.790 1.50 +HP5 CGA CBA H3 108.586 1.50 +HP5 CGA CBA H4 108.586 1.50 +HP5 H3 CBA H4 107.505 1.50 +HP5 C2A CAA CBA 113.932 3.00 +HP5 C2A CAA H5 109.001 1.50 +HP5 C2A CAA H6 109.001 1.50 +HP5 CBA CAA H5 108.631 1.50 +HP5 CBA CAA H6 108.631 1.50 +HP5 H5 CAA H6 107.419 2.31 +HP5 CAA C2A C1A 125.377 3.00 +HP5 CAA C2A C3A 125.990 1.50 +HP5 C1A C2A C3A 108.632 3.00 +HP5 CHA C1A C2A 128.506 3.00 +HP5 CHA C1A NA 122.751 3.00 +HP5 C2A C1A NA 108.743 1.50 +HP5 C4D CHA C1A 124.237 3.00 +HP5 C4D CHA H7 117.882 3.00 +HP5 C1A CHA H7 117.882 3.00 +HP5 C2A C3A C4A 108.632 3.00 +HP5 C2A C3A CMA 124.744 3.00 +HP5 C4A C3A CMA 126.624 1.50 +HP5 C3A CMA H8 109.572 1.50 +HP5 C3A CMA H9 109.572 1.50 +HP5 C3A CMA H10 109.572 1.50 +HP5 H8 CMA H9 109.322 1.87 +HP5 H8 CMA H10 109.322 1.87 +HP5 H9 CMA H10 109.322 1.87 +HP5 NA C4A C3A 108.743 1.50 +HP5 NA C4A CHB 122.751 3.00 +HP5 C3A C4A CHB 128.506 3.00 +HP5 C4A CHB C1B 124.237 3.00 +HP5 C4A CHB H11 117.882 3.00 +HP5 C1B CHB H11 117.882 3.00 +HP5 NB C1B CHB 122.477 3.00 +HP5 NB C1B C2B 109.291 1.50 +HP5 CHB C1B C2B 128.232 3.00 +HP5 C1B C2B C3B 108.186 3.00 +HP5 C1B C2B CMB 125.622 1.50 +HP5 C3B C2B CMB 126.192 1.55 +HP5 C2B CMB H12 109.572 1.50 +HP5 C2B CMB H13 109.572 1.50 +HP5 C2B CMB H14 109.572 1.50 +HP5 H12 CMB H13 109.322 1.87 +HP5 H12 CMB H14 109.322 1.87 +HP5 H13 CMB H14 109.322 1.87 +HP5 C4B C3B C2B 107.432 3.00 +HP5 C4B C3B CAB 122.901 3.00 +HP5 C2B C3B CAB 129.667 3.00 +HP5 C3B CAB CBB 127.622 3.00 +HP5 C3B CAB O1 115.081 3.00 +HP5 CBB CAB O1 117.298 3.00 +HP5 CAB O1 O2 120.000 3.00 +HP5 CAB CBB H15 119.273 3.00 +HP5 CAB CBB H16 119.273 3.00 +HP5 H15 CBB H16 121.454 3.00 +HP5 C1B NB C4B 105.796 3.00 +HP5 C1A NA C4A 105.249 3.00 +HP5 C4D ND C1D 105.249 3.00 +HP5 C3D C4D CHA 128.506 3.00 +HP5 C3D C4D ND 108.743 1.50 +HP5 CHA C4D ND 122.751 3.00 +HP5 CAD C3D C2D 125.990 1.50 +HP5 CAD C3D C4D 125.377 3.00 +HP5 C2D C3D C4D 108.632 3.00 +HP5 CBD CAD C3D 113.932 3.00 +HP5 CBD CAD H17 108.631 1.50 +HP5 CBD CAD H18 108.631 1.50 +HP5 C3D CAD H17 109.001 1.50 +HP5 C3D CAD H18 109.001 1.50 +HP5 H17 CAD H18 107.419 2.31 +HP5 CGD CBD CAD 114.716 3.00 +HP5 CGD CBD H19 108.586 1.50 +HP5 CGD CBD H20 108.586 1.50 +HP5 CAD CBD H19 108.790 1.50 +HP5 CAD CBD H20 108.790 1.50 +HP5 H19 CBD H20 107.505 1.50 +HP5 O2D CGD O1D 124.063 1.82 +HP5 O2D CGD CBD 117.968 3.00 +HP5 O1D CGD CBD 117.968 3.00 +HP5 C4C NC C1C 105.796 3.00 +HP5 NC C1C C2C 109.291 1.50 +HP5 NC C1C CHC 122.477 3.00 +HP5 C2C C1C CHC 128.232 3.00 +HP5 C1C CHC C4B 124.237 3.00 +HP5 C1C CHC H22 117.882 3.00 +HP5 C4B CHC H22 117.882 3.00 +HP5 NB C4B CHC 121.757 3.00 +HP5 NB C4B C3B 109.294 2.29 +HP5 CHC C4B C3B 128.949 3.00 +HP5 C3C C2C C1C 108.186 3.00 +HP5 C3C C2C CMC 125.036 3.00 +HP5 C1C C2C CMC 126.778 1.50 +HP5 C2C CMC H23 109.572 1.50 +HP5 C2C CMC H24 109.572 1.50 +HP5 C2C CMC H25 109.572 1.50 +HP5 H23 CMC H24 109.322 1.87 +HP5 H23 CMC H25 109.322 1.87 +HP5 H24 CMC H25 109.322 1.87 +HP5 CAC C3C C4C 126.798 3.00 +HP5 CAC C3C C2C 125.770 3.00 +HP5 C4C C3C C2C 107.432 3.00 +HP5 CBC CAC C3C 127.109 3.00 +HP5 CBC CAC H26 116.872 2.59 +HP5 C3C CAC H26 116.019 1.61 +HP5 CAC CBC H27 119.970 1.50 +HP5 CAC CBC H28 119.970 1.50 +HP5 H27 CBC H28 120.061 1.50 +HP5 CHD C4C C3C 128.949 3.00 +HP5 CHD C4C NC 121.757 3.00 +HP5 C3C C4C NC 109.294 2.29 +HP5 C1D CHD C4C 124.237 3.00 +HP5 C1D CHD H29 117.882 3.00 +HP5 C4C CHD H29 117.882 3.00 +HP5 C2D C1D CHD 128.506 3.00 +HP5 C2D C1D ND 108.743 1.50 +HP5 CHD C1D ND 122.751 3.00 +HP5 CMD C2D C3D 124.744 3.00 +HP5 CMD C2D C1D 126.624 1.50 +HP5 C3D C2D C1D 108.632 3.00 +HP5 C2D CMD H30 109.572 1.50 +HP5 C2D CMD H31 109.572 1.50 +HP5 C2D CMD H32 109.572 1.50 +HP5 H30 CMD H31 109.322 1.87 +HP5 H30 CMD H32 109.322 1.87 +HP5 H31 CMD H32 109.322 1.87 +HP5 NB FE NA 89.77 6.92 +HP5 NB FE ND 172.48 12.51 +HP5 NB FE NC 89.77 6.92 +HP5 NA FE ND 89.77 6.92 +HP5 NA FE NC 172.48 12.51 +HP5 ND FE NC 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -425,80 +432,72 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HP5 sp3_sp3_20 H1 O2 O1 CAB -150.000 20.0 3 -HP5 sp2_sp2_85 C3A C4A CHB C1B 180.000 5.0 2 -HP5 sp2_sp2_88 NA C4A CHB H11 180.000 5.0 2 -HP5 const_sp2_sp2_7 C3A C4A NA C1A 0.000 0.0 1 -HP5 sp2_sp2_93 C2B C1B CHB C4A 180.000 5.0 2 -HP5 sp2_sp2_96 NB C1B CHB H11 180.000 5.0 2 -HP5 const_101 NB C1B C2B C3B 0.000 0.0 1 -HP5 const_104 CHB C1B C2B CMB 0.000 0.0 1 -HP5 const_13 C2B C1B NB C4B 0.000 0.0 1 -HP5 sp2_sp3_43 C1B C2B CMB H12 150.000 20.0 6 -HP5 const_21 C1B C2B C3B C4B 0.000 0.0 1 -HP5 const_24 CMB C2B C3B CAB 0.000 0.0 1 -HP5 sp2_sp2_105 C4B C3B CAB O1 180.000 5.0 2 -HP5 sp2_sp2_108 C2B C3B CAB CBB 180.000 5.0 2 -HP5 const_17 C2B C3B C4B NB 0.000 0.0 1 -HP5 const_20 CAB C3B C4B CHC 0.000 0.0 1 -HP5 sp2_sp2_113 C3B CAB O1 O2 180.000 5.0 2 -HP5 sp2_sp2_109 C3B CAB CBB H15 180.000 5.0 2 -HP5 sp2_sp2_112 O1 CAB CBB H16 180.000 5.0 2 -HP5 const_15 C3B C4B NB C1B 0.000 0.0 1 -HP5 const_39 C3D C4D ND C1D 0.000 0.0 1 -HP5 const_61 C2D C1D ND C4D 0.000 0.0 1 -HP5 const_41 C2D C3D C4D ND 0.000 0.0 1 -HP5 const_44 CAD C3D C4D CHA 0.000 0.0 1 -HP5 sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 -HP5 const_45 C1D C2D C3D C4D 0.000 0.0 1 -HP5 const_48 CMD C2D C3D CAD 0.000 0.0 1 -HP5 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -HP5 sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 -HP5 sp2_sp3_26 O2A CGA CBA CAA 120.000 20.0 6 -HP5 const_83 C2C C1C NC C4C 0.000 0.0 1 -HP5 const_25 C3C C4C NC C1C 0.000 0.0 1 -HP5 sp2_sp2_89 C2C C1C CHC C4B 180.000 5.0 2 -HP5 sp2_sp2_92 NC C1C CHC H22 180.000 5.0 2 -HP5 const_35 NC C1C C2C C3C 0.000 0.0 1 -HP5 const_38 CHC C1C C2C CMC 0.000 0.0 1 -HP5 sp2_sp2_97 C3B C4B CHC C1C 180.000 5.0 2 -HP5 sp2_sp2_100 NB C4B CHC H22 180.000 5.0 2 -HP5 sp2_sp3_37 C3C C2C CMC H23 150.000 20.0 6 -HP5 const_31 C1C C2C C3C C4C 0.000 0.0 1 -HP5 const_34 CMC C2C C3C CAC 0.000 0.0 1 -HP5 sp2_sp2_75 C4C C3C CAC CBC 180.000 5.0 2 -HP5 sp2_sp2_78 C2C C3C CAC H26 180.000 5.0 2 -HP5 const_27 C2C C3C C4C NC 0.000 0.0 1 -HP5 const_30 CAC C3C C4C CHD 0.000 0.0 1 -HP5 sp2_sp2_71 C3C CAC CBC H27 180.000 5.0 2 -HP5 sp2_sp2_74 H26 CAC CBC H28 180.000 5.0 2 -HP5 sp2_sp2_63 C3C C4C CHD C1D 180.000 5.0 2 -HP5 sp2_sp2_66 NC C4C CHD H29 180.000 5.0 2 -HP5 sp2_sp2_57 C2D C1D CHD C4C 180.000 5.0 2 -HP5 sp2_sp2_60 ND C1D CHD H29 180.000 5.0 2 -HP5 const_49 ND C1D C2D C3D 0.000 0.0 1 -HP5 const_52 CHD C1D C2D CMD 0.000 0.0 1 -HP5 sp2_sp3_13 C3D C2D CMD H30 150.000 20.0 6 -HP5 sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 -HP5 sp2_sp3_20 C1A C2A CAA CBA -90.000 20.0 6 -HP5 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -HP5 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -HP5 const_79 C1A C2A C3A C4A 0.000 0.0 1 -HP5 const_82 CAA C2A C3A CMA 0.000 0.0 1 -HP5 const_sp2_sp2_5 C2A C1A NA C4A 0.000 0.0 1 -HP5 sp2_sp2_67 C2A C1A CHA C4D 180.000 5.0 2 -HP5 sp2_sp2_70 NA C1A CHA H7 180.000 5.0 2 -HP5 sp2_sp2_53 C3D C4D CHA C1A 180.000 5.0 2 -HP5 sp2_sp2_56 ND C4D CHA H7 180.000 5.0 2 -HP5 sp2_sp3_31 C2A C3A CMA H8 150.000 20.0 6 -HP5 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -HP5 const_12 CMA C3A C4A CHB 0.000 0.0 1 +HP5 sp2_sp3_1 H1 O2 O1 CAB -150.000 20.0 3 +HP5 sp2_sp2_1 NA C4A CHB C1B 0.000 5.0 2 +HP5 const_0 CHB C4A NA C1A 180.000 0.0 1 +HP5 sp2_sp2_2 NB C1B CHB C4A 0.000 5.0 2 +HP5 const_1 CHB C1B C2B CMB 0.000 0.0 1 +HP5 const_2 CHB C1B NB C4B 180.000 0.0 1 +HP5 sp2_sp3_2 C1B C2B CMB H12 150.000 20.0 6 +HP5 const_3 CMB C2B C3B CAB 0.000 0.0 1 +HP5 sp2_sp2_3 C4B C3B CAB CBB 0.000 5.0 2 +HP5 const_4 CAB C3B C4B CHC 0.000 0.0 1 +HP5 sp2_sp2_4 CBB CAB O1 O2 0.000 5.0 2 +HP5 sp2_sp2_5 O1 CAB CBB H15 0.000 5.0 2 +HP5 const_5 CHC C4B NB C1B 180.000 0.0 1 +HP5 const_6 CHA C4D ND C1D 180.000 0.0 1 +HP5 const_7 CHD C1D ND C4D 180.000 0.0 1 +HP5 const_8 CAD C3D C4D CHA 0.000 0.0 1 +HP5 sp2_sp3_3 C2D C3D CAD CBD -90.000 20.0 6 +HP5 const_9 CMD C2D C3D CAD 0.000 0.0 1 +HP5 sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +HP5 sp2_sp3_4 O2D CGD CBD CAD 120.000 20.0 6 +HP5 sp2_sp3_5 O2A CGA CBA CAA 120.000 20.0 6 +HP5 const_10 CHC C1C NC C4C 180.000 0.0 1 +HP5 const_11 CHD C4C NC C1C 180.000 0.0 1 +HP5 sp2_sp2_6 NC C1C CHC C4B 0.000 5.0 2 +HP5 const_12 CHC C1C C2C CMC 0.000 0.0 1 +HP5 sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +HP5 sp2_sp3_6 C3C C2C CMC H23 150.000 20.0 6 +HP5 const_13 CMC C2C C3C CAC 0.000 0.0 1 +HP5 sp2_sp2_8 C4C C3C CAC CBC 180.000 5.0 2 +HP5 const_14 CAC C3C C4C CHD 0.000 0.0 1 +HP5 sp2_sp2_9 C3C CAC CBC H27 180.000 5.0 2 +HP5 sp2_sp2_10 C3C C4C CHD C1D 180.000 5.0 2 +HP5 sp2_sp2_11 C2D C1D CHD C4C 180.000 5.0 2 +HP5 const_15 CHD C1D C2D CMD 0.000 0.0 1 +HP5 sp2_sp3_7 C3D C2D CMD H30 150.000 20.0 6 +HP5 sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +HP5 sp2_sp3_8 C1A C2A CAA CBA -90.000 20.0 6 +HP5 const_16 CHA C1A C2A CAA 0.000 0.0 1 +HP5 const_17 CAA C2A C3A CMA 0.000 0.0 1 +HP5 const_18 CHA C1A NA C4A 180.000 0.0 1 +HP5 sp2_sp2_12 C2A C1A CHA C4D 180.000 5.0 2 +HP5 sp2_sp2_13 C3D C4D CHA C1A 180.000 5.0 2 +HP5 sp2_sp3_9 C2A C3A CMA H8 150.000 20.0 6 +HP5 const_19 CMA C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +HP5 plan-15 FE 0.060 +HP5 plan-15 ND 0.060 +HP5 plan-15 C4D 0.060 +HP5 plan-15 C1D 0.060 +HP5 plan-16 FE 0.060 +HP5 plan-16 NA 0.060 +HP5 plan-16 C1A 0.060 +HP5 plan-16 C4A 0.060 +HP5 plan-17 FE 0.060 +HP5 plan-17 NC 0.060 +HP5 plan-17 C4C 0.060 +HP5 plan-17 C1C 0.060 +HP5 plan-18 FE 0.060 +HP5 plan-18 NB 0.060 +HP5 plan-18 C1B 0.060 +HP5 plan-18 C4B 0.060 HP5 plan-1 C1A 0.020 HP5 plan-1 C2A 0.020 HP5 plan-1 C3A 0.020 @@ -607,14 +606,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HP5 acedrg 290 "dictionary generator" -HP5 acedrg_database 12 "data source" -HP5 rdkit 2019.09.1 "Chemoinformatics tool" -HP5 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HP5 servalcat 0.4.62 'optimization tool' +HP5 acedrg 311 'dictionary generator' +HP5 'acedrg_database' 12 'data source' +HP5 rdkit 2019.09.1 'Chemoinformatics tool' +HP5 servalcat 0.4.93 'optimization tool' +HP5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HRU.cif b/h/HRU.cif index 1f0cf0e4ac..48da828f35 100644 --- a/h/HRU.cif +++ b/h/HRU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HRU HRU . NON-POLYMER 36 14 . data_comp_HRU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HRU RU1 RU1 RU RU 0.00 21.745 -29.027 65.943 -HRU C10A C10A C CH3 0 19.149 -29.422 68.654 -HRU C8A C8A C CH1 0 20.256 -28.394 68.952 -HRU C9A C9A C CH3 0 19.706 -27.198 69.744 -HRU C5A C5A C CR6 0 21.067 -27.912 67.739 -HRU C3A C3A C CR16 0 21.209 -26.936 65.522 -HRU C4A C4A C CR16 0 20.452 -27.382 66.597 -HRU C6A C6A C CR16 0 22.462 -27.998 67.753 -HRU C7A C7A C CR16 0 23.213 -27.573 66.665 -HRU N1B N1B N N32 0 21.877 -29.857 64.117 -HRU C2A C2A C CR6 0 22.598 -27.023 65.542 -HRU C1A C1A C CH3 0 23.420 -26.557 64.361 -HRU N4B N4B N N32 0 21.537 -30.956 66.472 -HRU C3B C3B C CH2 0 22.496 -31.697 65.646 -HRU C2B C2B C CH2 0 22.695 -31.062 64.290 -HRU H1 H1 H H 0 18.774 -29.752 69.489 -HRU H2 H2 H H 0 19.525 -30.167 68.157 -HRU H3 H3 H H 0 18.446 -29.006 68.126 -HRU H4 H4 H H 0 20.906 -28.851 69.548 -HRU H5 H5 H H 0 20.426 -26.569 69.918 -HRU H6 H6 H H 0 19.338 -27.506 70.591 -HRU H7 H7 H H 0 19.010 -26.754 69.230 -HRU H12 H12 H H 0 20.778 -26.578 64.763 -HRU H16 H16 H H 0 19.512 -27.298 66.568 -HRU H21 H21 H H 0 22.900 -28.360 68.507 -HRU H22 H22 H H 0 24.154 -27.634 66.696 -HRU H9 H9 H H 0 22.218 -29.331 63.498 -HRU H8 H8 H H 0 21.065 -30.079 63.857 -HRU H13 H13 H H 0 24.282 -26.229 64.668 -HRU H14 H14 H H 0 22.953 -25.841 63.896 -HRU H15 H15 H H 0 23.558 -27.300 63.749 -HRU H10 H10 H H 0 20.710 -31.181 66.269 -HRU H11 H11 H H 0 21.674 -31.093 67.332 -HRU H17 H17 H H 0 22.174 -32.618 65.524 -HRU H18 H18 H H 0 23.361 -31.737 66.111 -HRU H19 H19 H H 0 23.644 -30.829 64.181 -HRU H20 H20 H H 0 22.461 -31.715 63.593 +HRU RU1 RU1 RU RU 0.00 21.724 -28.940 65.942 +HRU C10A C10A C CH3 0 19.015 -29.494 68.543 +HRU C8A C8A C CH1 0 20.079 -28.437 68.888 +HRU C9A C9A C CH3 0 19.479 -27.290 69.715 +HRU C5A C5A C CR6 0 20.890 -27.885 67.706 +HRU C3A C3A C CR16 0 21.035 -26.899 65.493 +HRU C4A C4A C CR16 0 20.277 -27.406 66.540 +HRU C6A C6A C CR16 0 22.285 -27.856 67.773 +HRU C7A C7A C CR16 0 23.039 -27.371 66.713 +HRU N1B N1B N N32 1 22.260 -29.834 64.223 +HRU C2A C2A C CR6 0 22.425 -26.872 65.566 +HRU C1A C1A C CH3 0 23.249 -26.339 64.416 +HRU N4B N4B N N32 1 21.709 -30.849 66.573 +HRU C3B C3B C CH2 0 22.923 -31.431 65.989 +HRU C2B C2B C CH2 0 23.241 -30.846 64.633 +HRU H1 H1 H H 0 18.660 -29.882 69.361 +HRU H2 H2 H H 0 19.418 -30.195 68.005 +HRU H3 H3 H H 0 18.290 -29.081 68.041 +HRU H4 H4 H H 0 20.739 -28.891 69.476 +HRU H5 H5 H H 0 20.175 -26.643 69.921 +HRU H6 H6 H H 0 19.111 -27.639 70.545 +HRU H7 H7 H H 0 18.775 -26.851 69.207 +HRU H12 H12 H H 0 20.605 -26.576 64.718 +HRU H16 H16 H H 0 19.335 -27.399 66.473 +HRU H21 H21 H H 0 22.722 -28.182 68.543 +HRU H22 H22 H H 0 23.981 -27.354 66.779 +HRU H9 H9 H H 0 22.598 -29.296 63.613 +HRU H8 H8 H H 0 21.551 -30.222 63.872 +HRU H13 H13 H H 0 24.079 -25.960 64.753 +HRU H14 H14 H H 0 22.751 -25.648 63.946 +HRU H15 H15 H H 0 23.453 -27.062 63.799 +HRU H10 H10 H H 0 20.985 -31.227 66.241 +HRU H11 H11 H H 0 21.702 -30.921 67.451 +HRU H17 H17 H H 0 22.805 -32.403 65.900 +HRU H18 H18 H H 0 23.681 -31.272 66.594 +HRU H19 H19 H H 0 24.135 -30.439 64.662 +HRU H20 H20 H H 0 23.259 -31.570 63.968 loop_ _chem_comp_acedrg.comp_id @@ -110,14 +109,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HRU C5A RU1 SING n 2.22 0.02 2.22 0.02 -HRU RU1 C3A SING n 2.22 0.02 2.22 0.02 -HRU RU1 C4A SING n 2.2 0.02 2.2 0.02 -HRU RU1 C6A SING n 2.22 0.02 2.22 0.02 -HRU RU1 C7A SING n 2.2 0.02 2.2 0.02 -HRU RU1 N1B SING n 2.01 0.02 2.01 0.02 -HRU RU1 C2A SING n 2.22 0.02 2.22 0.02 -HRU RU1 N4B SING n 2.01 0.02 2.01 0.02 +HRU C5A RU1 SINGLE n 2.22 0.02 2.22 0.02 +HRU RU1 C3A SINGLE n 2.22 0.02 2.22 0.02 +HRU RU1 C4A SINGLE n 2.2 0.02 2.2 0.02 +HRU RU1 C6A SINGLE n 2.22 0.02 2.22 0.02 +HRU RU1 C7A SINGLE n 2.2 0.02 2.2 0.02 +HRU RU1 N1B SINGLE n 2.01 0.02 2.01 0.02 +HRU RU1 C2A SINGLE n 2.22 0.02 2.22 0.02 +HRU RU1 N4B SINGLE n 2.01 0.02 2.01 0.02 HRU C10A C8A SINGLE n 1.526 0.0144 1.526 0.0144 HRU C8A C9A SINGLE n 1.526 0.0144 1.526 0.0144 HRU C8A C5A SINGLE n 1.523 0.0118 1.523 0.0118 @@ -227,34 +226,34 @@ HRU N1B C2B H20 109.017 2.84 HRU C3B C2B H19 108.812 2.83 HRU C3B C2B H20 108.812 2.83 HRU H19 C2B H20 107.773 2.83 -HRU C3A RU1 N1B 104.269 8.457 -HRU C3A RU1 C2A 36.715 0.574 -HRU C3A RU1 C4A 37.163 0.65 -HRU C3A RU1 C5A 66.472 0.784 -HRU C3A RU1 C6A 78.54 1.171 -HRU C3A RU1 C7A 66.721 0.606 -HRU C3A RU1 N4B 154.537 18.308 -HRU N1B RU1 C2A 101.819 5.937 -HRU N1B RU1 C4A 128.028 16.71 -HRU N1B RU1 C5A 158.182 14.151 -HRU N1B RU1 C6A 155.123 18.685 -HRU N1B RU1 C7A 121.655 15.143 -HRU N1B RU1 N4B 86.815 3.917 -HRU C2A RU1 C4A 66.653 0.702 -HRU C2A RU1 C5A 78.273 1.111 -HRU C2A RU1 C6A 66.459 0.78 -HRU C2A RU1 C7A 37.046 0.712 +HRU C3A RU1 N1B 104.27 8.46 +HRU C3A RU1 C2A 36.71 0.57 +HRU C3A RU1 C4A 37.16 0.65 +HRU C3A RU1 C5A 66.47 0.78 +HRU C3A RU1 C6A 78.54 1.17 +HRU C3A RU1 C7A 66.72 0.61 +HRU C3A RU1 N4B 154.54 18.31 +HRU N1B RU1 C2A 101.82 5.94 +HRU N1B RU1 C4A 128.03 16.71 +HRU N1B RU1 C5A 158.18 14.15 +HRU N1B RU1 C6A 155.12 18.69 +HRU N1B RU1 C7A 121.65 15.14 +HRU N1B RU1 N4B 86.81 3.92 +HRU C2A RU1 C4A 66.65 0.7 +HRU C2A RU1 C5A 78.27 1.11 +HRU C2A RU1 C6A 66.46 0.78 +HRU C2A RU1 C7A 37.05 0.71 HRU C2A RU1 N4B 158.41 15.84 -HRU C4A RU1 C5A 37.07 0.697 -HRU C4A RU1 C6A 66.744 0.589 -HRU C4A RU1 C7A 79.309 1.045 -HRU C4A RU1 N4B 122.081 15.948 -HRU C5A RU1 C6A 36.726 0.577 -HRU C5A RU1 C7A 66.663 0.704 -HRU C5A RU1 N4B 102.167 6.843 -HRU C6A RU1 C7A 37.167 0.652 -HRU C6A RU1 N4B 104.361 8.401 -HRU C7A RU1 N4B 127.8 17.028 +HRU C4A RU1 C5A 37.07 0.7 +HRU C4A RU1 C6A 66.74 0.59 +HRU C4A RU1 C7A 79.31 1.05 +HRU C4A RU1 N4B 122.08 15.95 +HRU C5A RU1 C6A 36.73 0.58 +HRU C5A RU1 C7A 66.66 0.7 +HRU C5A RU1 N4B 102.17 6.84 +HRU C6A RU1 C7A 37.17 0.65 +HRU C6A RU1 N4B 104.36 8.4 +HRU C7A RU1 N4B 127.8 17.03 loop_ _chem_comp_tor.comp_id @@ -266,25 +265,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HRU sp3_sp3_2 H1 C10A C8A C9A -60.000 10.0 3 -HRU sp3_sp3_25 C2B C3B N4B H10 180.000 10.0 3 -HRU sp3_sp3_31 N1B C2B C3B N4B 180.000 10.0 3 -HRU sp3_sp3_10 C10A C8A C9A H5 180.000 10.0 3 -HRU sp2_sp3_2 C4A C5A C8A C10A -90.000 20.0 6 -HRU const_sp2_sp2_1 C3A C4A C5A C6A 0.000 0.0 1 -HRU const_sp2_sp2_4 H16 C4A C5A C8A 0.000 0.0 1 -HRU const_21 C4A C5A C6A C7A 0.000 0.0 1 -HRU const_24 C8A C5A C6A H21 0.000 0.0 1 -HRU const_sp2_sp2_5 C2A C3A C4A C5A 0.000 0.0 1 -HRU const_sp2_sp2_8 H12 C3A C4A H16 0.000 0.0 1 -HRU const_sp2_sp2_9 C7A C2A C3A C4A 0.000 0.0 1 -HRU const_12 C1A C2A C3A H12 0.000 0.0 1 -HRU const_17 C5A C6A C7A C2A 0.000 0.0 1 -HRU const_20 H21 C6A C7A H22 0.000 0.0 1 -HRU const_13 C3A C2A C7A C6A 0.000 0.0 1 -HRU const_16 C1A C2A C7A H22 0.000 0.0 1 -HRU sp3_sp3_19 C3B C2B N1B H9 180.000 10.0 3 -HRU sp2_sp3_7 C3A C2A C1A H13 150.000 20.0 6 +HRU sp3_sp3_1 H1 C10A C8A C9A -60.000 10.0 3 +HRU sp3_sp3_2 C2B C3B N4B H10 180.000 10.0 3 +HRU sp3_sp3_3 N1B C2B C3B N4B 180.000 10.0 3 +HRU sp3_sp3_4 C10A C8A C9A H5 180.000 10.0 3 +HRU sp2_sp3_1 C4A C5A C8A C10A -90.000 20.0 6 +HRU const_0 C3A C4A C5A C8A 180.000 0.0 1 +HRU const_1 C8A C5A C6A C7A 180.000 0.0 1 +HRU const_2 C2A C3A C4A C5A 0.000 0.0 1 +HRU const_3 C1A C2A C3A C4A 180.000 0.0 1 +HRU const_4 C5A C6A C7A C2A 0.000 0.0 1 +HRU const_5 C1A C2A C7A C6A 180.000 0.0 1 +HRU sp3_sp3_5 C3B C2B N1B H9 180.000 10.0 3 +HRU sp2_sp3_2 C3A C2A C1A H13 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -331,14 +324,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HRU acedrg 290 "dictionary generator" -HRU acedrg_database 12 "data source" -HRU rdkit 2019.09.1 "Chemoinformatics tool" -HRU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HRU servalcat 0.4.62 'optimization tool' +HRU acedrg 311 'dictionary generator' +HRU 'acedrg_database' 12 'data source' +HRU rdkit 2019.09.1 'Chemoinformatics tool' +HRU servalcat 0.4.93 'optimization tool' +HRU metalCoord 0.1.63 'metal coordination analysis' diff --git a/h/HWS.cif b/h/HWS.cif index 6825019b24..a529703a90 100644 --- a/h/HWS.cif +++ b/h/HWS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level HWS HWS COPROGEN NON-POLYMER 107 54 . data_comp_HWS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,114 +20,114 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -HWS FE FE FE FE 3.00 30.561 6.921 22.929 -HWS C1 C1 C CR6 0 34.438 2.564 25.219 -HWS C2 C2 C CH1 0 33.586 3.603 25.937 -HWS C3 C3 C CH2 0 32.095 3.199 25.978 -HWS C4 C4 C CH2 0 31.142 4.057 26.848 -HWS C5 C5 C CH2 0 29.862 4.632 26.203 -HWS N1 N1 N NH0 0 29.962 5.160 24.839 -HWS C6 C6 C C 0 28.991 5.174 23.899 -HWS O1 O1 O O 0 34.458 1.398 25.636 -HWS N2 N2 N NR16 0 33.795 4.954 25.403 -HWS O2 O2 O OC -1 31.046 5.792 24.529 -HWS O3 O3 O O 0 28.698 6.270 23.430 -HWS C7 C7 C CR6 0 34.567 5.353 24.393 -HWS C8 C8 C CH1 0 35.357 4.299 23.627 -HWS C9 C9 C CH2 0 35.143 4.373 22.098 -HWS C10 C10 C CH2 0 33.781 3.906 21.530 -HWS C11 C11 C CH2 0 33.096 4.835 20.500 -HWS O4 O4 O O 0 34.693 6.549 24.094 -HWS N3 N3 N NR16 0 35.150 2.949 24.160 -HWS C12 C12 C CH3 0 29.965 2.321 22.768 -HWS C13 C13 C C 0 28.695 2.694 23.495 -HWS C14 C14 C CH2 0 28.040 1.594 24.314 -HWS C15 C15 C CH2 0 26.907 0.877 23.605 -HWS O5 O5 O OH1 0 25.648 1.410 23.984 -HWS C16 C16 C C1 0 28.222 3.939 23.585 -HWS N4 N4 N NH0 0 32.167 5.830 21.039 -HWS C17 C17 C C 0 31.104 6.382 20.421 -HWS C18 C18 C C1 0 31.291 6.999 19.075 -HWS C19 C19 C C 0 30.404 7.540 18.232 -HWS C20 C20 C CH2 0 30.844 8.713 17.343 -HWS C21 C21 C CH2 0 30.569 10.098 17.890 -HWS O6 O6 O O 0 31.095 10.180 19.245 -HWS O7 O7 O OC -1 32.338 6.233 22.254 -HWS O8 O8 O O 0 30.038 6.397 21.035 -HWS C23 C23 C C 0 31.432 11.369 19.744 -HWS C24 C24 C CH1 0 32.918 11.426 20.092 -HWS C25 C25 C CH2 0 33.222 10.621 21.374 -HWS C26 C26 C CH2 0 32.749 11.218 22.714 -HWS C27 C27 C CH2 0 32.670 10.256 23.902 -HWS N5 N5 N NH0 0 31.595 9.270 23.790 -HWS C28 C28 C C 0 30.259 9.432 23.656 -HWS C29 C29 C C1 0 29.551 10.341 24.603 -HWS C30 C30 C C 0 28.248 10.468 24.881 -HWS C31 C31 C CH2 0 27.718 11.831 25.297 -HWS C32 C32 C CH2 0 27.365 12.730 24.127 -HWS O9 O9 O OH1 0 26.125 12.358 23.548 -HWS O10 O10 O O 0 30.659 12.267 19.932 -HWS O11 O11 O OC -1 32.000 8.047 23.801 -HWS O12 O12 O O 0 29.689 8.744 22.810 -HWS C33 C33 C CH3 0 27.218 9.370 24.754 -HWS N6 N6 N NH1 0 33.404 12.799 20.165 -HWS C34 C34 C C 0 34.647 13.177 19.838 -HWS O13 O13 O O 0 35.404 12.484 19.131 -HWS C35 C35 C CH3 0 35.133 14.484 20.438 -HWS C22 C22 C CH3 0 28.950 7.148 18.126 -HWS H1 H1 H H 0 33.883 3.601 26.871 -HWS H2 H2 H H 0 32.047 2.275 26.293 -HWS H3 H3 H H 0 31.785 3.211 25.054 -HWS H4 H4 H H 0 31.648 4.803 27.234 -HWS H5 H5 H H 0 30.875 3.520 27.623 -HWS H6 H6 H H 0 29.195 3.938 26.219 -HWS H7 H7 H H 0 29.543 5.342 26.774 -HWS H9 H9 H H 0 33.388 5.593 25.827 -HWS H10 H10 H H 0 36.302 4.523 23.756 -HWS H11 H11 H H 0 35.300 5.301 21.830 -HWS H12 H12 H H 0 35.846 3.828 21.692 -HWS H13 H13 H H 0 33.908 3.028 21.112 -HWS H14 H14 H H 0 33.158 3.747 22.271 -HWS H15 H15 H H 0 33.783 5.297 20.001 -HWS H16 H16 H H 0 32.616 4.279 19.875 -HWS H17 H17 H H 0 35.590 2.322 23.748 -HWS H18 H18 H H 0 30.235 1.415 22.983 -HWS H19 H19 H H 0 30.673 2.931 23.019 -HWS H20 H20 H H 0 29.819 2.387 21.812 -HWS H21 H21 H H 0 27.691 1.982 25.141 -HWS H22 H22 H H 0 28.712 0.932 24.571 -HWS H23 H23 H H 0 26.935 -0.075 23.830 -HWS H24 H24 H H 0 27.017 0.961 22.637 -HWS H25 H25 H H 0 25.038 0.981 23.584 -HWS H26 H26 H H 0 27.298 4.046 23.478 -HWS H28 H28 H H 0 32.190 7.076 18.829 -HWS H30 H30 H H 0 31.807 8.644 17.177 -HWS H31 H31 H H 0 30.398 8.640 16.473 -HWS H32 H32 H H 0 29.603 10.267 17.903 -HWS H33 H33 H H 0 30.994 10.773 17.320 -HWS H34 H34 H H 0 33.404 10.960 19.360 -HWS H35 H35 H H 0 34.192 10.493 21.426 -HWS H36 H36 H H 0 32.820 9.731 21.273 -HWS H37 H37 H H 0 31.860 11.619 22.593 -HWS H38 H38 H H 0 33.356 11.949 22.959 -HWS H39 H39 H H 0 32.535 10.774 24.705 -HWS H40 H40 H H 0 33.518 9.799 23.986 -HWS H42 H42 H H 0 30.119 10.947 25.032 -HWS H43 H43 H H 0 28.391 12.283 25.843 -HWS H44 H44 H H 0 26.923 11.718 25.855 -HWS H45 H45 H H 0 27.313 13.657 24.432 -HWS H46 H46 H H 0 28.068 12.674 23.448 -HWS H47 H47 H H 0 25.965 12.866 22.891 -HWS H48 H48 H H 0 26.323 9.723 24.873 -HWS H49 H49 H H 0 27.383 8.693 25.428 -HWS H50 H50 H H 0 27.281 8.965 23.877 -HWS H51 H51 H H 0 32.855 13.380 20.524 -HWS H52 H52 H H 0 35.983 14.727 20.042 -HWS H53 H53 H H 0 35.246 14.378 21.395 -HWS H54 H54 H H 0 34.484 15.182 20.267 -HWS H8 H8 H H 0 28.496 7.691 17.462 -HWS H27 H27 H H 0 28.517 7.272 18.984 -HWS H29 H29 H H 0 28.885 6.215 17.870 +HWS FE FE FE FE 3.00 0.878 1.029 0.167 +HWS C1 C1 C CR6 0 5.659 -0.042 -3.564 +HWS C2 C2 C CH1 0 4.586 0.864 -4.156 +HWS C3 C3 C CH2 0 4.822 2.370 -3.899 +HWS C4 C4 C CH2 0 5.045 2.847 -2.445 +HWS C5 C5 C CH2 0 3.883 3.491 -1.644 +HWS N1 N1 N NH0 0 3.248 2.657 -0.617 +HWS C6 C6 C C 0 3.763 1.901 0.415 +HWS O1 O1 O O 0 6.796 -0.040 -4.056 +HWS N2 N2 N NR16 0 3.241 0.453 -3.753 +HWS O2 O2 O OC -1 1.947 2.631 -0.783 +HWS O3 O3 O O 0 3.014 1.076 0.942 +HWS C7 C7 C CR6 0 2.899 -0.340 -2.740 +HWS C8 C8 C CH1 0 4.019 -0.888 -1.859 +HWS C9 C9 C CH2 0 3.708 -2.283 -1.257 +HWS C10 C10 C CH2 0 3.097 -2.326 0.176 +HWS C11 C11 C CH2 0 1.552 -2.409 0.334 +HWS O4 O4 O O 0 1.717 -0.608 -2.490 +HWS N3 N3 N NR16 0 5.322 -0.822 -2.535 +HWS C12 C12 C CH3 0 5.380 0.242 2.704 +HWS C13 C13 C C 0 5.916 1.251 1.717 +HWS C14 C14 C CH2 0 7.432 1.321 1.623 +HWS C15 C15 C CH2 0 8.050 2.422 2.462 +HWS O5 O5 O OH1 0 9.418 2.156 2.721 +HWS C16 C16 C C1 0 5.186 2.001 0.881 +HWS N4 N4 N NH0 0 0.832 -1.397 1.119 +HWS C17 C17 C C 0 1.158 -0.479 2.053 +HWS C18 C18 C C1 0 0.393 -0.204 3.305 +HWS C19 C19 C C 0 -0.913 -0.005 3.510 +HWS C20 C20 C CH2 0 -1.569 -0.446 4.829 +HWS C21 C21 C CH2 0 -2.680 -1.477 4.782 +HWS O6 O6 O O 0 -3.684 -1.152 3.775 +HWS O7 O7 O OC -1 -0.261 -1.111 0.562 +HWS O8 O8 O O 0 2.081 0.285 1.808 +HWS C23 C23 C C 0 -4.442 -2.115 3.239 +HWS C24 C24 C CH1 0 -5.362 -1.588 2.139 +HWS C25 C25 C CH2 0 -4.678 -0.931 0.920 +HWS C26 C26 C CH2 0 -3.568 -1.731 0.218 +HWS C27 C27 C CH2 0 -3.058 -1.199 -1.132 +HWS N5 N5 N NH0 0 -2.123 -0.077 -1.032 +HWS C28 C28 C C 0 -2.288 1.256 -0.846 +HWS C29 C29 C C1 0 -3.552 2.053 -0.918 +HWS C30 C30 C C 0 -4.707 1.954 -1.587 +HWS C31 C31 C CH2 0 -5.978 2.475 -0.939 +HWS C32 C32 C CH2 0 -6.372 3.876 -1.373 +HWS O9 O9 O OH1 0 -7.587 3.864 -2.107 +HWS O10 O10 O O 0 -4.420 -3.272 3.560 +HWS O11 O11 O OC -1 -0.871 -0.459 -1.025 +HWS O12 O12 O O 0 -1.268 1.906 -0.606 +HWS C33 C33 C CH3 0 -4.897 1.303 -2.935 +HWS N6 N6 N NH1 0 -6.359 -0.718 2.752 +HWS C34 C34 C C 0 -7.487 -1.161 3.323 +HWS O13 O13 O O 0 -7.747 -2.372 3.466 +HWS C35 C35 C CH3 0 -8.474 -0.100 3.781 +HWS C22 C22 C CH3 0 -1.757 0.888 2.637 +HWS H1 H1 H H 0 4.648 0.763 -5.128 +HWS H2 H2 H H 0 4.053 2.847 -4.272 +HWS H3 H3 H H 0 5.606 2.621 -4.426 +HWS H4 H4 H H 0 5.787 3.488 -2.455 +HWS H5 H5 H H 0 5.404 2.106 -1.924 +HWS H6 H6 H H 0 4.228 4.283 -1.215 +HWS H7 H7 H H 0 3.208 3.782 -2.273 +HWS H9 H9 H H 0 2.598 0.766 -4.247 +HWS H10 H10 H H 0 4.094 -0.275 -1.114 +HWS H11 H11 H H 0 3.108 -2.755 -1.869 +HWS H12 H12 H H 0 4.544 -2.790 -1.238 +HWS H13 H13 H H 0 3.485 -3.095 0.643 +HWS H14 H14 H H 0 3.428 -1.562 0.685 +HWS H15 H15 H H 0 1.171 -2.423 -0.556 +HWS H16 H16 H H 0 1.358 -3.269 0.726 +HWS H17 H17 H H 0 5.958 -1.323 -2.217 +HWS H18 H18 H H 0 6.030 0.075 3.405 +HWS H19 H19 H H 0 5.186 -0.589 2.244 +HWS H20 H20 H H 0 4.565 0.582 3.104 +HWS H21 H21 H H 0 7.685 1.465 0.690 +HWS H22 H22 H H 0 7.816 0.466 1.899 +HWS H23 H23 H H 0 7.569 2.498 3.311 +HWS H24 H24 H H 0 7.970 3.275 1.991 +HWS H25 H25 H H 0 9.736 2.785 3.189 +HWS H26 H26 H H 0 5.618 2.760 0.548 +HWS H28 H28 H H 0 0.941 -0.146 4.062 +HWS H30 H30 H H 0 -0.871 -0.806 5.415 +HWS H31 H31 H H 0 -1.927 0.350 5.275 +HWS H32 H32 H H 0 -3.121 -1.522 5.657 +HWS H33 H33 H H 0 -2.292 -2.359 4.598 +HWS H34 H34 H H 0 -5.834 -2.374 1.752 +HWS H35 H35 H H 0 -4.304 -0.075 1.207 +HWS H36 H36 H H 0 -5.375 -0.732 0.258 +HWS H37 H37 H H 0 -3.886 -2.650 0.074 +HWS H38 H38 H H 0 -2.801 -1.794 0.827 +HWS H39 H39 H H 0 -3.813 -0.938 -1.657 +HWS H40 H40 H H 0 -2.624 -1.927 -1.595 +HWS H42 H42 H H 0 -3.481 2.800 -0.358 +HWS H43 H43 H H 0 -5.862 2.477 0.032 +HWS H44 H44 H H 0 -6.715 1.864 -1.139 +HWS H45 H45 H H 0 -6.478 4.442 -0.584 +HWS H46 H46 H H 0 -5.665 4.262 -1.929 +HWS H47 H47 H H 0 -7.779 4.657 -2.334 +HWS H48 H48 H H 0 -5.316 1.928 -3.546 +HWS H49 H49 H H 0 -5.460 0.519 -2.842 +HWS H50 H50 H H 0 -4.038 1.035 -3.295 +HWS H51 H51 H H 0 -6.185 0.142 2.758 +HWS H52 H52 H H 0 -9.253 -0.526 4.169 +HWS H53 H53 H H 0 -8.747 0.438 3.022 +HWS H54 H54 H H 0 -8.056 0.470 4.444 +HWS H8 H8 H H 0 -2.520 1.226 3.133 +HWS H27 H27 H H 0 -2.072 0.387 1.877 +HWS H29 H29 H H 0 -1.226 1.638 2.325 loop_ _chem_comp_acedrg.comp_id @@ -252,12 +251,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -HWS O8 FE SING n 2.02 0.02 2.02 0.02 -HWS O11 FE SING n 2.02 0.02 2.02 0.02 -HWS O3 FE SING n 2.02 0.02 2.02 0.02 -HWS O7 FE SING n 2.02 0.02 2.02 0.02 -HWS FE O12 SING n 2.02 0.02 2.02 0.02 -HWS FE O2 SING n 2.02 0.02 2.02 0.02 +HWS O8 FE SINGLE n 2.000 0.04 2.000 0.04 +HWS O11 FE SINGLE n 2.02 0.1 2.02 0.1 +HWS O3 FE SINGLE n 2.02 0.1 2.02 0.1 +HWS O7 FE SINGLE n 2.02 0.1 2.02 0.1 +HWS FE O12 SINGLE n 2.02 0.1 2.02 0.1 +HWS FE O2 SINGLE n 2.02 0.1 2.02 0.1 HWS C20 C21 SINGLE n 1.510 0.0100 1.510 0.0100 HWS C21 O6 SINGLE n 1.452 0.0100 1.452 0.0100 HWS C19 C20 SINGLE n 1.518 0.0132 1.518 0.0132 @@ -571,21 +570,16 @@ HWS C19 C22 H29 109.593 1.50 HWS H8 C22 H27 109.310 2.16 HWS H8 C22 H29 109.310 2.16 HWS H27 C22 H29 109.310 2.16 -HWS O3 FE O12 86.833 4.112 -HWS O3 FE O2 75.703 4.373 -HWS O3 FE O7 133.236 9.201 -HWS O3 FE O8 86.833 4.112 -HWS O3 FE O11 133.236 9.201 -HWS O12 FE O2 133.236 9.201 -HWS O12 FE O7 133.236 9.201 -HWS O12 FE O8 86.833 4.112 -HWS O12 FE O11 75.703 4.373 -HWS O2 FE O7 86.833 4.112 -HWS O2 FE O8 133.236 9.201 -HWS O2 FE O11 86.833 4.112 -HWS O7 FE O8 75.703 4.373 -HWS O7 FE O11 86.833 4.112 -HWS O8 FE O11 133.236 9.201 +HWS O11 FE O3 136.35 5.0 +HWS O11 FE O7 47.59 5.0 +HWS O11 FE O12 47.82 5.0 +HWS O11 FE O2 127.51 5.0 +HWS O3 FE O7 97.65 5.0 +HWS O3 FE O12 175.45 5.0 +HWS O3 FE O2 85.42 5.0 +HWS O7 FE O12 84.85 5.0 +HWS O7 FE O2 174.62 5.0 +HWS O12 FE O2 92.38 5.0 loop_ _chem_comp_tor.comp_id @@ -597,62 +591,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -HWS sp2_sp3_83 O1 C1 C2 C3 -60.000 20.0 6 -HWS sp2_sp2_1 C2 C1 N3 C8 0.000 5.0 1 -HWS sp2_sp2_4 O1 C1 N3 H17 0.000 5.0 1 -HWS sp2_sp3_11 O4 C7 C8 C9 -60.000 20.0 6 -HWS sp3_sp3_70 N3 C8 C9 C10 180.000 10.0 3 -HWS sp2_sp3_2 C1 N3 C8 C9 120.000 20.0 6 -HWS sp3_sp3_61 C11 C10 C9 C8 180.000 10.0 3 -HWS sp3_sp3_43 C9 C10 C11 N4 180.000 10.0 3 -HWS sp2_sp3_62 C17 N4 C11 C10 120.000 20.0 6 -HWS sp2_sp3_49 C14 C13 C12 H18 0.000 20.0 6 -HWS sp2_sp3_74 C12 C13 C14 C15 120.000 20.0 6 -HWS sp2_sp2_39 C14 C13 C16 C6 180.000 5.0 2 -HWS sp2_sp2_42 C12 C13 C16 H26 180.000 5.0 2 -HWS sp3_sp3_91 C1 C2 C3 C4 180.000 10.0 3 -HWS sp2_sp3_14 C7 N2 C2 C3 120.000 20.0 6 -HWS sp3_sp3_79 C13 C14 C15 O5 180.000 10.0 3 -HWS sp3_sp3_88 C14 C15 O5 H25 180.000 10.0 3 -HWS sp2_sp2_23 C18 C17 N4 C11 180.000 5.0 2 -HWS sp2_sp2_26 O8 C17 N4 O7 180.000 5.0 2 -HWS sp2_sp2_15 N4 C17 C18 C19 180.000 5.0 2 -HWS sp2_sp2_18 O8 C17 C18 H28 180.000 5.0 2 -HWS sp2_sp2_11 C17 C18 C19 C20 180.000 5.0 2 -HWS sp2_sp2_14 H28 C18 C19 C22 180.000 5.0 2 -HWS sp2_sp3_20 C18 C19 C20 C21 120.000 20.0 6 -HWS sp2_sp3_91 C20 C19 C22 H8 0.000 20.0 6 -HWS sp3_sp3_1 C19 C20 C21 O6 180.000 10.0 3 -HWS sp3_sp3_10 C20 C21 O6 C23 180.000 20.0 3 -HWS sp3_sp3_100 C2 C3 C4 C5 180.000 10.0 3 -HWS sp2_sp2_9 O10 C23 O6 C21 180.000 5.0 2 -HWS sp2_sp3_25 O6 C23 C24 N6 0.000 20.0 6 -HWS sp3_sp3_13 C23 C24 C25 C26 180.000 10.0 3 -HWS sp2_sp3_31 C34 N6 C24 C23 0.000 20.0 6 -HWS sp3_sp3_22 C24 C25 C26 C27 180.000 10.0 3 -HWS sp3_sp3_52 C25 C26 C27 N5 180.000 10.0 3 -HWS sp2_sp3_68 O11 N5 C27 C26 120.000 20.0 6 -HWS sp2_sp2_31 C29 C28 N5 C27 180.000 5.0 2 -HWS sp2_sp2_34 O12 C28 N5 O11 180.000 5.0 2 -HWS sp2_sp2_35 N5 C28 C29 C30 180.000 5.0 2 -HWS sp2_sp2_38 O12 C28 C29 H42 180.000 5.0 2 -HWS sp3_sp3_109 C3 C4 C5 N1 180.000 10.0 3 -HWS sp2_sp2_27 C28 C29 C30 C31 180.000 5.0 2 -HWS sp2_sp2_30 H42 C29 C30 C33 180.000 5.0 2 -HWS sp2_sp3_56 C33 C30 C31 C32 120.000 20.0 6 -HWS sp2_sp3_43 C31 C30 C33 H48 0.000 20.0 6 -HWS sp3_sp3_34 C30 C31 C32 O9 180.000 10.0 3 -HWS sp3_sp3_31 C31 C32 O9 H47 180.000 10.0 3 -HWS sp2_sp2_19 C35 C34 N6 C24 180.000 5.0 2 -HWS sp2_sp2_22 O13 C34 N6 H51 180.000 5.0 2 -HWS sp2_sp3_86 C6 N1 C5 C4 120.000 20.0 6 -HWS sp2_sp3_37 O13 C34 C35 H52 0.000 20.0 6 -HWS sp2_sp2_47 C16 C6 N1 C5 180.000 5.0 2 -HWS sp2_sp2_50 O3 C6 N1 O2 180.000 5.0 2 -HWS sp2_sp2_43 C13 C16 C6 N1 180.000 5.0 2 -HWS sp2_sp2_46 H26 C16 C6 O3 180.000 5.0 2 -HWS sp2_sp2_5 C8 C7 N2 C2 0.000 5.0 1 -HWS sp2_sp2_8 O4 C7 N2 H9 0.000 5.0 1 +HWS sp2_sp3_1 O1 C1 C2 C3 -60.000 20.0 6 +HWS sp2_sp2_1 O1 C1 N3 C8 180.000 5.0 1 +HWS sp2_sp3_2 O4 C7 C8 C9 -60.000 20.0 6 +HWS sp3_sp3_1 N3 C8 C9 C10 180.000 10.0 3 +HWS sp2_sp3_3 C1 N3 C8 C9 120.000 20.0 6 +HWS sp3_sp3_2 C11 C10 C9 C8 180.000 10.0 3 +HWS sp3_sp3_3 C9 C10 C11 N4 180.000 10.0 3 +HWS sp2_sp3_4 C17 N4 C11 C10 120.000 20.0 6 +HWS sp2_sp3_5 C14 C13 C12 H18 0.000 20.0 6 +HWS sp2_sp3_6 C12 C13 C14 C15 120.000 20.0 6 +HWS sp2_sp2_2 C12 C13 C16 C6 0.000 5.0 2 +HWS sp3_sp3_4 C1 C2 C3 C4 180.000 10.0 3 +HWS sp2_sp3_7 C7 N2 C2 C3 120.000 20.0 6 +HWS sp3_sp3_5 C13 C14 C15 O5 180.000 10.0 3 +HWS sp3_sp3_6 C14 C15 O5 H25 180.000 10.0 3 +HWS sp2_sp2_3 C18 C17 N4 C11 180.000 5.0 2 +HWS sp2_sp2_4 O8 C17 C18 C19 0.000 5.0 2 +HWS sp2_sp2_5 C17 C18 C19 C20 180.000 5.0 2 +HWS sp2_sp3_8 C18 C19 C20 C21 120.000 20.0 6 +HWS sp2_sp3_9 C20 C19 C22 H8 0.000 20.0 6 +HWS sp3_sp3_7 C19 C20 C21 O6 180.000 10.0 3 +HWS sp2_sp3_10 C20 C21 O6 C23 180.000 20.0 3 +HWS sp3_sp3_8 C2 C3 C4 C5 180.000 10.0 3 +HWS sp2_sp2_6 O10 C23 O6 C21 180.000 5.0 2 +HWS sp2_sp3_11 O6 C23 C24 N6 0.000 20.0 6 +HWS sp3_sp3_9 C23 C24 C25 C26 180.000 10.0 3 +HWS sp2_sp3_12 C34 N6 C24 C23 0.000 20.0 6 +HWS sp3_sp3_10 C24 C25 C26 C27 180.000 10.0 3 +HWS sp3_sp3_11 C25 C26 C27 N5 180.000 10.0 3 +HWS sp2_sp3_13 O11 N5 C27 C26 120.000 20.0 6 +HWS sp2_sp2_7 C29 C28 N5 O11 0.000 5.0 2 +HWS sp2_sp2_8 N5 C28 C29 C30 180.000 5.0 2 +HWS sp3_sp3_12 C3 C4 C5 N1 180.000 10.0 3 +HWS sp2_sp2_9 C28 C29 C30 C33 0.000 5.0 2 +HWS sp2_sp3_14 C33 C30 C31 C32 120.000 20.0 6 +HWS sp2_sp3_15 C31 C30 C33 H48 0.000 20.0 6 +HWS sp3_sp3_13 C30 C31 C32 O9 180.000 10.0 3 +HWS sp3_sp3_14 C31 C32 O9 H47 180.000 10.0 3 +HWS sp2_sp2_10 O13 C34 N6 C24 0.000 5.0 2 +HWS sp2_sp3_16 C6 N1 C5 C4 120.000 20.0 6 +HWS sp2_sp3_17 O13 C34 C35 H52 0.000 20.0 6 +HWS sp2_sp2_11 O3 C6 N1 O2 180.000 5.0 2 +HWS sp2_sp2_12 C13 C16 C6 O3 0.000 5.0 2 +HWS sp2_sp2_13 O4 C7 N2 C2 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -663,7 +645,7 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign HWS chir_1 C2 N2 C1 C3 positive -HWS chir_2 C8 N3 C7 C9 positive +HWS chir_2 C8 N3 C7 C9 negative HWS chir_3 C24 N6 C23 C25 positive loop_ @@ -765,14 +747,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -HWS acedrg 290 "dictionary generator" -HWS acedrg_database 12 "data source" -HWS rdkit 2019.09.1 "Chemoinformatics tool" -HWS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -HWS servalcat 0.4.62 'optimization tool' +HWS acedrg 311 'dictionary generator' +HWS 'acedrg_database' 12 'data source' +HWS rdkit 2019.09.1 'Chemoinformatics tool' +HWS servalcat 0.4.93 'optimization tool' +HWS metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I2A.cif b/i/I2A.cif index 95bb94c6e0..7ab511b139 100644 --- a/i/I2A.cif +++ b/i/I2A.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level I2A I2A Hydroxocobalamin NON-POLYMER 178 91 . data_comp_I2A - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,185 +20,185 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I2A CO CO CO CO 2.00 14.648 -58.213 21.107 -I2A C20 C20 C CH3 0 13.526 -56.360 18.335 -I2A C25 C25 C CH2 0 14.765 -59.824 14.934 -I2A C26 C26 C C 0 13.569 -60.524 14.318 -I2A C27 C27 C CH3 0 17.765 -60.219 19.114 -I2A C30 C30 C C 0 16.810 -64.500 21.137 -I2A C31 C31 C C1 0 12.953 -62.770 21.363 -I2A C32 C32 C C1 0 12.395 -63.921 21.701 -I2A C35 C35 C CH3 0 12.374 -59.341 25.679 -I2A C36 C36 C CH2 0 12.564 -56.278 24.956 -I2A C37 C37 C CH2 0 11.967 -55.748 26.269 -I2A C38 C38 C C 0 12.760 -54.617 26.896 -I2A C41 C41 C CH2 0 15.142 -52.975 22.164 -I2A C42 C42 C CH2 0 13.665 -53.128 22.571 -I2A C43 C43 C C 0 12.990 -51.802 22.847 -I2A C10 C10 C C1 0 14.192 -60.553 23.395 -I2A C11 C11 C CR5 0 14.109 -59.226 23.848 -I2A C12 C12 C CT 0 13.742 -58.752 25.258 -I2A C46 C46 C CH2 0 11.914 -49.775 21.853 -I2A C47 C47 C CH1 0 10.398 -49.852 21.968 -I2A C13 C13 C CH1 0 13.808 -57.202 25.070 -I2A C48 C48 C CH3 0 9.701 -48.521 22.149 -I2A C49 C49 C CH1 0 9.632 -56.398 21.302 -I2A C50 C50 C CH1 0 9.675 -55.062 20.568 -I2A C14 C14 C CR5 0 14.612 -57.095 23.770 -I2A C15 C15 C C 0 15.514 -56.113 23.353 -I2A C53 C53 C CH2 0 8.635 -54.525 24.131 -I2A C16 C16 C CR5 0 15.474 -55.554 22.039 -I2A C17 C17 C CT 0 15.863 -54.167 21.463 -I2A C54 C54 C CR15 0 11.931 -57.425 21.437 -I2A C55 C55 C CR16 0 12.074 -60.001 19.042 -I2A C56 C56 C CR6 0 11.075 -60.411 18.178 -I2A C57 C57 C CR6 0 9.806 -59.756 18.195 -I2A C18 C18 C CH1 0 15.381 -54.366 19.966 -I2A C60 C60 C CR56 0 11.840 -58.955 19.933 -I2A C61 C61 C CH3 0 11.369 -61.554 17.223 -I2A C19 C19 C CH1 0 15.580 -55.895 19.725 -I2A P P P P 0 8.807 -51.610 20.750 -I2A N01 N01 N NRD5 0 14.955 -58.046 19.182 -I2A N02 N02 N NRD5 0 14.744 -60.148 21.091 -I2A N03 N03 N NRD5 0 14.366 -58.192 23.018 -I2A N04 N04 N NRD5 -1 15.007 -56.294 21.048 -I2A N05 N05 N NH2 0 18.963 -58.142 15.969 -I2A N06 N06 N NH2 0 12.626 -59.781 13.752 -I2A N07 N07 N NH2 0 16.960 -65.419 20.185 -I2A N08 N08 N NH2 0 10.606 -65.500 21.955 -I2A N09 N09 N NH2 0 12.532 -53.379 26.473 -I2A N10 N10 N NH1 0 12.554 -51.085 21.795 -I2A N11 N11 N NH2 0 15.584 -52.758 16.542 -I2A N12 N12 N NR5 0 10.680 -57.337 20.919 -I2A N N N NRD5 0 12.670 -58.360 20.885 -I2A C01 C01 C CT 0 15.006 -56.706 18.535 -I2A C02 C02 C CT 0 15.851 -57.058 17.161 -I2A C03 C03 C CH1 0 15.701 -58.633 17.094 -I2A C04 C04 C CR5 0 15.655 -58.971 18.579 -I2A C05 C05 C C 0 16.260 -60.024 19.259 -I2A C06 C06 C CR5 0 15.544 -60.786 20.189 -I2A C07 C07 C CT 0 15.440 -62.317 20.376 -I2A C08 C08 C CH1 0 14.404 -62.405 21.566 -I2A C09 C09 C CR5 0 14.443 -60.982 22.098 -I2A C21 C21 C CH3 0 15.326 -56.328 15.902 -I2A C22 C22 C CH2 0 17.393 -56.723 17.262 -I2A C23 C23 C C 0 18.304 -56.988 16.067 -I2A C24 C24 C CH2 0 14.519 -59.357 16.376 -I2A C28 C28 C CH3 0 14.871 -62.936 19.080 -I2A C29 C29 C CH2 0 16.796 -63.025 20.759 -I2A C33 C33 C C 0 10.968 -64.295 21.528 -I2A C34 C34 C CH3 0 14.809 -59.227 26.270 -I2A C39 C39 C CH3 0 16.649 -55.743 24.304 -I2A C40 C40 C CH3 0 17.401 -53.928 21.569 -I2A C44 C44 C CH2 0 15.931 -53.405 18.876 -I2A C45 C45 C C 0 15.015 -53.018 17.719 -I2A C51 C51 C CH1 0 9.094 -54.100 21.619 -I2A C52 C52 C CH1 0 9.567 -54.696 22.949 -I2A C58 C58 C CR16 0 9.578 -58.712 19.084 -I2A C59 C59 C CR56 0 10.596 -58.315 19.946 -I2A C C C CH3 0 8.684 -60.172 17.269 -I2A O01 O01 O O -1 16.501 -58.284 21.556 -I2A O02 O02 O O 0 18.457 -56.098 15.221 -I2A O03 O03 O O 0 13.496 -61.758 14.356 -I2A O04 O04 O O 0 16.706 -64.819 22.327 -I2A O05 O05 O O 0 10.137 -63.521 21.008 -I2A O06 O06 O O 0 13.592 -54.865 27.776 -I2A O07 O07 O O 0 12.858 -51.419 24.019 -I2A O08 O08 O O 0 13.794 -52.897 17.880 -I2A O09 O09 O O2 0 9.620 -52.784 21.492 -I2A O10 O10 O O2 0 9.911 -50.469 20.745 -I2A O11 O11 O OP -1 7.642 -51.215 21.594 -I2A O12 O12 O O 0 8.548 -51.995 19.333 -I2A O13 O13 O O2 0 9.748 -56.106 22.696 -I2A O14 O14 O OH1 0 10.982 -54.709 20.155 -I2A O O O OH1 0 7.418 -55.240 23.985 -I2A H1 H1 H H 0 13.076 -56.281 19.191 -I2A H2 H2 H H 0 13.088 -57.060 17.819 -I2A H3 H3 H H 0 13.440 -55.512 17.867 -I2A H4 H4 H H 0 14.991 -59.056 14.389 -I2A H5 H5 H H 0 15.521 -60.429 14.924 -I2A H6 H6 H H 0 18.168 -59.421 18.738 -I2A H7 H7 H H 0 17.938 -60.974 18.529 -I2A H8 H8 H H 0 18.153 -60.391 19.986 -I2A H9 H9 H H 0 12.392 -62.121 20.970 -I2A H10 H10 H H 0 12.953 -64.574 22.096 -I2A H11 H11 H H 0 12.450 -60.308 25.803 -I2A H12 H12 H H 0 11.715 -59.163 24.981 -I2A H13 H13 H H 0 12.079 -58.927 26.514 -I2A H14 H14 H H 0 11.857 -56.757 24.467 -I2A H15 H15 H H 0 12.809 -55.501 24.410 -I2A H16 H16 H H 0 11.906 -56.476 26.906 -I2A H17 H17 H H 0 11.068 -55.435 26.095 -I2A H18 H18 H H 0 15.209 -52.192 21.582 -I2A H19 H19 H H 0 15.635 -52.759 22.981 -I2A H20 H20 H H 0 13.617 -53.672 23.366 -I2A H21 H21 H H 0 13.180 -53.589 21.872 -I2A H22 H22 H H 0 14.034 -61.231 24.032 -I2A H25 H25 H H 0 12.147 -49.276 21.035 -I2A H26 H26 H H 0 12.274 -49.277 22.624 -I2A H27 H27 H H 0 10.196 -50.436 22.747 -I2A H28 H28 H H 0 14.387 -56.819 25.780 -I2A H29 H29 H H 0 10.017 -48.095 22.964 -I2A H30 H30 H H 0 8.742 -48.664 22.212 -I2A H31 H31 H H 0 9.892 -47.946 21.388 -I2A H32 H32 H H 0 8.747 -56.823 21.145 -I2A H33 H33 H H 0 9.062 -55.090 19.790 -I2A H36 H36 H H 0 8.437 -53.574 24.256 -I2A H37 H37 H H 0 9.091 -54.834 24.939 -I2A H39 H39 H H 0 12.227 -56.845 22.106 -I2A H40 H40 H H 0 12.912 -60.429 19.029 -I2A H41 H41 H H 0 14.395 -54.240 19.967 -I2A H42 H42 H H 0 12.295 -61.837 17.313 -I2A H43 H43 H H 0 11.224 -61.265 16.306 -I2A H44 H44 H H 0 10.790 -62.308 17.423 -I2A H45 H45 H H 0 16.548 -56.074 19.743 -I2A H46 H46 H H 0 19.498 -58.289 15.275 -I2A H47 H47 H H 0 18.869 -58.771 16.586 -I2A H48 H48 H H 0 11.921 -60.178 13.388 -I2A H49 H49 H H 0 12.682 -58.893 13.726 -I2A H50 H50 H H 0 16.975 -66.280 20.399 -I2A H51 H51 H H 0 17.041 -65.179 19.332 -I2A H52 H52 H H 0 9.762 -65.750 21.865 -I2A H53 H53 H H 0 11.186 -66.058 22.326 -I2A H54 H54 H H 0 12.989 -52.707 26.830 -I2A H55 H55 H H 0 11.932 -53.204 25.839 -I2A H56 H56 H H 0 12.675 -51.438 21.001 -I2A H57 H57 H H 0 15.082 -52.518 15.851 -I2A H58 H58 H H 0 16.465 -52.830 16.434 -I2A H59 H59 H H 0 16.535 -59.006 16.737 -I2A H63 H63 H H 0 14.776 -63.001 22.262 -I2A H65 H65 H H 0 15.796 -56.645 15.110 -I2A H66 H66 H H 0 15.466 -55.370 15.996 -I2A H67 H67 H H 0 14.376 -56.496 15.780 -I2A H68 H68 H H 0 17.478 -55.759 17.472 -I2A H69 H69 H H 0 17.772 -57.210 18.036 -I2A H70 H70 H H 0 14.274 -60.151 16.906 -I2A H71 H71 H H 0 13.736 -58.764 16.375 -I2A H72 H72 H H 0 14.642 -63.875 19.231 -I2A H73 H73 H H 0 15.543 -62.881 18.372 -I2A H74 H74 H H 0 14.076 -62.448 18.796 -I2A H75 H75 H H 0 17.184 -62.532 21.499 -I2A H76 H76 H H 0 17.405 -62.923 20.012 -I2A H77 H77 H H 0 14.608 -58.869 27.159 -I2A H78 H78 H H 0 15.692 -58.914 25.989 -I2A H79 H79 H H 0 14.817 -60.204 26.310 -I2A H80 H80 H H 0 17.499 -55.897 23.865 -I2A H81 H81 H H 0 16.606 -56.286 25.106 -I2A H82 H82 H H 0 16.575 -54.806 24.545 -I2A H83 H83 H H 0 17.649 -53.110 21.099 -I2A H84 H84 H H 0 17.884 -54.681 21.179 -I2A H85 H85 H H 0 17.662 -53.836 22.501 -I2A H86 H86 H H 0 16.198 -52.575 19.310 -I2A H87 H87 H H 0 16.743 -53.797 18.506 -I2A H88 H88 H H 0 8.108 -54.089 21.554 -I2A H89 H89 H H 0 10.445 -54.300 23.182 -I2A H90 H90 H H 0 8.730 -58.276 19.098 -I2A H91 H91 H H 0 7.882 -59.656 17.460 -I2A H92 H92 H H 0 8.481 -61.114 17.398 -I2A H93 H93 H H 0 8.945 -60.018 16.345 -I2A H98 H98 H H 0 16.647 -58.878 22.169 -I2A H96 H96 H H 0 10.961 -54.038 19.648 -I2A H97 H97 H H 0 6.939 -55.111 24.669 +I2A CO CO CO CO 2.00 14.637 -58.363 20.913 +I2A C20 C20 C CH3 0 13.411 -56.438 18.306 +I2A C25 C25 C CH2 0 14.642 -59.373 14.475 +I2A C26 C26 C C 0 13.434 -59.926 13.743 +I2A C27 C27 C CH3 0 17.021 -61.012 17.784 +I2A C30 C30 C C 0 16.839 -64.301 21.483 +I2A C31 C31 C C1 0 12.682 -62.742 20.666 +I2A C32 C32 C C1 0 11.708 -63.255 21.401 +I2A C35 C35 C CH3 0 12.851 -59.913 25.756 +I2A C36 C36 C CH2 0 12.723 -56.838 25.117 +I2A C37 C37 C CH2 0 12.241 -56.403 26.510 +I2A C38 C38 C C 0 12.985 -55.205 27.070 +I2A C41 C41 C CH2 0 15.048 -53.067 22.103 +I2A C42 C42 C CH2 0 13.591 -53.243 22.569 +I2A C43 C43 C C 0 12.992 -51.956 23.091 +I2A C10 C10 C C1 0 13.852 -60.718 22.936 +I2A C11 C11 C CR5 0 14.080 -59.482 23.551 +I2A C12 C12 C CT 0 14.054 -59.227 25.061 +I2A C46 C46 C CH2 0 11.789 -49.842 22.515 +I2A C47 C47 C CH1 0 10.315 -49.973 22.880 +I2A C13 C13 C CH1 0 14.036 -57.669 25.044 +I2A C48 C48 C CH3 0 9.644 -48.684 23.303 +I2A C49 C49 C CH1 0 9.620 -56.475 21.756 +I2A C50 C50 C CH1 0 9.555 -55.091 21.120 +I2A C14 C14 C CR5 0 14.732 -57.357 23.709 +I2A C15 C15 C C 0 15.415 -56.174 23.332 +I2A C53 C53 C CH2 0 8.823 -54.859 24.785 +I2A C16 C16 C CR5 0 15.463 -55.673 21.972 +I2A C17 C17 C CT 0 15.766 -54.259 21.389 +I2A C54 C54 C CR15 0 11.938 -57.453 21.572 +I2A C55 C55 C CR16 0 11.879 -59.803 18.954 +I2A C56 C56 C CR6 0 10.804 -60.161 18.161 +I2A C57 C57 C CR6 0 9.531 -59.547 18.369 +I2A C18 C18 C CH1 0 15.206 -54.457 19.922 +I2A C60 C60 C CR56 0 11.720 -58.852 19.959 +I2A C61 C61 C CH3 0 11.015 -61.212 17.087 +I2A C19 C19 C CH1 0 15.503 -55.954 19.623 +I2A P P P P 0 8.560 -51.662 21.796 +I2A N01 N01 N NRD5 1 14.987 -58.128 18.995 +I2A N02 N02 N NRD5 1 14.728 -60.285 20.722 +I2A N03 N03 N NRD5 1 14.506 -58.392 22.844 +I2A N04 N04 N NRD5 -1 15.112 -56.474 20.966 +I2A N05 N05 N NH2 0 18.855 -58.009 15.765 +I2A N06 N06 N NH2 0 12.566 -59.066 13.223 +I2A N07 N07 N NH2 0 17.415 -65.257 20.754 +I2A N08 N08 N NH2 0 9.478 -64.008 21.866 +I2A N09 N09 N NH2 0 12.568 -53.991 26.729 +I2A N10 N10 N NH1 0 12.423 -51.118 22.204 +I2A N11 N11 N NH2 0 14.692 -52.562 16.704 +I2A N12 N12 N NR5 0 10.641 -57.352 21.193 +I2A N N N NRD5 1 12.635 -58.316 20.870 +I2A C01 C01 C CT 0 14.908 -56.749 18.434 +I2A C02 C02 C CT 0 15.749 -56.922 17.034 +I2A C03 C03 C CH1 0 15.550 -58.469 16.780 +I2A C04 C04 C CR5 0 15.480 -59.053 18.193 +I2A C05 C05 C C 0 15.928 -60.338 18.615 +I2A C06 C06 C CR5 0 15.339 -61.023 19.728 +I2A C07 C07 C CT 0 15.342 -62.517 20.155 +I2A C08 C08 C CH1 0 14.103 -62.526 21.128 +I2A C09 C09 C CR5 0 14.205 -61.108 21.660 +I2A C21 C21 C CH3 0 15.238 -56.018 15.887 +I2A C22 C22 C CH2 0 17.305 -56.663 17.150 +I2A C23 C23 C C 0 18.202 -56.860 15.930 +I2A C24 C24 C CH2 0 14.362 -59.056 15.952 +I2A C28 C28 C CH3 0 15.076 -63.491 18.979 +I2A C29 C29 C CH2 0 16.679 -62.904 20.900 +I2A C33 C33 C C 0 10.304 -63.479 20.970 +I2A C34 C34 C CH3 0 15.351 -59.772 25.699 +I2A C39 C39 C CH3 0 16.055 -55.376 24.470 +I2A C40 C40 C CH3 0 17.304 -53.989 21.419 +I2A C44 C44 C CH2 0 15.584 -53.430 18.815 +I2A C45 C45 C C 0 14.442 -52.854 17.980 +I2A C51 C51 C CH1 0 9.047 -54.225 22.286 +I2A C52 C52 C CH1 0 9.658 -54.894 23.522 +I2A C58 C58 C CR16 0 9.380 -58.589 19.364 +I2A C59 C59 C CR56 0 10.474 -58.243 20.150 +I2A C C C CH3 0 8.328 -59.904 17.523 +I2A O01 O01 O O -1 16.515 -58.523 21.175 +I2A O02 O02 O O 0 18.355 -55.925 15.135 +I2A O03 O03 O O 0 13.284 -61.149 13.644 +I2A O04 O04 O O 0 16.452 -64.519 22.636 +I2A O05 O05 O O 0 9.906 -63.188 19.823 +I2A O06 O06 O O 0 13.951 -55.379 27.821 +I2A O07 O07 O O 0 13.035 -51.714 24.306 +I2A O08 O08 O O 0 13.336 -52.619 18.484 +I2A O09 O09 O O2 0 9.522 -52.885 22.206 +I2A O10 O10 O O2 0 9.628 -50.490 21.707 +I2A O11 O11 O OP -1 7.589 -51.414 22.901 +I2A O12 O12 O O 0 8.020 -51.887 20.424 +I2A O13 O13 O O2 0 9.883 -56.271 23.146 +I2A O14 O14 O OH1 0 10.808 -54.665 20.616 +I2A O O O OH1 0 7.637 -55.632 24.686 +I2A H1 H1 H H 0 12.999 -56.388 19.181 +I2A H2 H2 H H 0 12.970 -57.135 17.795 +I2A H3 H3 H H 0 13.281 -55.580 17.862 +I2A H4 H4 H H 0 14.933 -58.564 14.031 +I2A H5 H5 H H 0 15.361 -60.018 14.423 +I2A H6 H6 H H 0 17.705 -60.363 17.560 +I2A H7 H7 H H 0 16.634 -61.369 16.969 +I2A H8 H8 H H 0 17.431 -61.731 18.285 +I2A H9 H9 H H 0 12.456 -62.490 19.784 +I2A H10 H10 H H 0 11.919 -63.506 22.287 +I2A H11 H11 H H 0 12.985 -60.883 25.778 +I2A H12 H12 H H 0 12.034 -59.721 25.260 +I2A H13 H13 H H 0 12.761 -59.577 26.669 +I2A H14 H14 H H 0 12.000 -57.352 24.689 +I2A H15 H15 H H 0 12.842 -56.021 24.579 +I2A H16 H16 H H 0 12.338 -57.145 27.125 +I2A H17 H17 H H 0 11.300 -56.186 26.458 +I2A H18 H18 H H 0 15.074 -52.290 21.510 +I2A H19 H19 H H 0 15.569 -52.826 22.895 +I2A H20 H20 H H 0 13.559 -53.909 23.270 +I2A H21 H21 H H 0 13.050 -53.567 21.835 +I2A H22 H22 H H 0 13.406 -61.375 23.443 +I2A H25 H25 H H 0 11.872 -49.251 21.730 +I2A H26 H26 H H 0 12.272 -49.421 23.265 +I2A H27 H27 H H 0 10.259 -50.631 23.623 +I2A H28 H28 H H 0 14.629 -57.344 25.771 +I2A H29 H29 H H 0 10.092 -48.325 24.088 +I2A H30 H30 H H 0 8.712 -48.860 23.516 +I2A H31 H31 H H 0 9.693 -48.037 22.578 +I2A H32 H32 H H 0 8.733 -56.914 21.666 +I2A H33 H33 H H 0 8.874 -55.087 20.400 +I2A H36 H36 H H 0 8.587 -53.931 24.995 +I2A H37 H37 H H 0 9.362 -55.195 25.529 +I2A H39 H39 H H 0 12.292 -56.924 22.255 +I2A H40 H40 H H 0 12.718 -60.211 18.819 +I2A H41 H41 H H 0 14.215 -54.428 19.997 +I2A H42 H42 H H 0 11.923 -61.558 17.129 +I2A H43 H43 H H 0 10.869 -60.821 16.209 +I2A H44 H44 H H 0 10.398 -61.952 17.221 +I2A H45 H45 H H 0 16.477 -56.037 19.547 +I2A H46 H46 H H 0 19.401 -58.113 15.072 +I2A H47 H47 H H 0 18.758 -58.673 16.346 +I2A H48 H48 H H 0 11.854 -59.375 12.792 +I2A H49 H49 H H 0 12.677 -58.186 13.297 +I2A H50 H50 H H 0 17.513 -66.072 21.091 +I2A H51 H51 H H 0 17.700 -65.088 19.929 +I2A H52 H52 H H 0 8.635 -64.152 21.638 +I2A H53 H53 H H 0 9.748 -64.219 22.683 +I2A H54 H54 H H 0 12.993 -53.280 27.049 +I2A H55 H55 H H 0 11.872 -53.869 26.188 +I2A H56 H56 H H 0 12.440 -51.362 21.361 +I2A H57 H57 H H 0 14.056 -52.204 16.199 +I2A H58 H58 H H 0 15.493 -52.714 16.349 +I2A H59 H59 H H 0 16.375 -58.802 16.368 +I2A H63 H63 H H 0 14.292 -63.158 21.865 +I2A H65 H65 H H 0 15.676 -56.259 15.051 +I2A H66 H66 H H 0 15.434 -55.087 16.093 +I2A H67 H67 H H 0 14.279 -56.121 15.770 +I2A H68 H68 H H 0 17.436 -55.727 17.443 +I2A H69 H69 H H 0 17.663 -57.235 17.875 +I2A H70 H70 H H 0 14.066 -59.892 16.383 +I2A H71 H71 H H 0 13.605 -58.434 15.991 +I2A H72 H72 H H 0 14.773 -64.356 19.322 +I2A H73 H73 H H 0 15.896 -63.631 18.470 +I2A H74 H74 H H 0 14.395 -63.117 18.386 +I2A H75 H75 H H 0 16.808 -62.272 21.624 +I2A H76 H76 H H 0 17.413 -62.765 20.284 +I2A H77 H77 H H 0 15.384 -59.528 26.646 +I2A H78 H78 H H 0 16.128 -59.394 25.242 +I2A H79 H79 H H 0 15.377 -60.746 25.615 +I2A H80 H80 H H 0 16.699 -54.745 24.124 +I2A H81 H81 H H 0 16.507 -55.983 25.078 +I2A H82 H82 H H 0 15.365 -54.893 24.953 +I2A H83 H83 H H 0 17.512 -53.163 20.945 +I2A H84 H84 H H 0 17.783 -54.727 20.999 +I2A H85 H85 H H 0 17.610 -53.902 22.335 +I2A H86 H86 H H 0 16.041 -52.677 19.227 +I2A H87 H87 H H 0 16.225 -53.849 18.210 +I2A H88 H88 H H 0 8.060 -54.244 22.310 +I2A H89 H89 H H 0 10.534 -54.472 23.713 +I2A H90 H90 H H 0 8.531 -58.177 19.502 +I2A H91 H91 H H 0 7.568 -59.349 17.769 +I2A H92 H92 H H 0 8.093 -60.837 17.663 +I2A H93 H93 H H 0 8.528 -59.755 16.583 +I2A H98 H98 H H 0 16.691 -59.103 21.794 +I2A H96 H96 H H 0 10.720 -53.962 20.162 +I2A H97 H97 H H 0 7.211 -55.577 25.415 loop_ _chem_comp_acedrg.comp_id @@ -394,12 +393,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I2A N01 CO SING n 1.95 0.03 1.95 0.03 -I2A N02 CO SING n 1.95 0.03 1.95 0.03 -I2A N CO SING n 1.94 0.03 1.94 0.03 -I2A CO N04 SING n 1.95 0.03 1.95 0.03 -I2A CO O01 SING n 1.9 0.02 1.9 0.02 -I2A CO N03 SING n 1.95 0.03 1.95 0.03 +I2A N01 CO SINGLE n 1.95 0.03 1.95 0.03 +I2A N02 CO SINGLE n 1.95 0.03 1.95 0.03 +I2A N CO SINGLE n 1.94 0.03 1.94 0.03 +I2A CO N04 SINGLE n 1.95 0.03 1.95 0.03 +I2A CO O01 SINGLE n 1.9 0.02 1.9 0.02 +I2A CO N03 SINGLE n 1.95 0.03 1.95 0.03 I2A C26 N06 SINGLE n 1.325 0.0100 1.325 0.0100 I2A C26 O03 DOUBLE n 1.236 0.0100 1.236 0.0100 I2A C25 C26 SINGLE n 1.515 0.0100 1.515 0.0100 @@ -592,359 +591,369 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I2A CO O01 H98 109.47 5.0 -I2A C01 C20 H1 109.484 1.50 -I2A C01 C20 H2 109.484 1.50 -I2A C01 C20 H3 109.484 1.50 -I2A H1 C20 H2 109.496 2.13 -I2A H1 C20 H3 109.496 2.13 -I2A H2 C20 H3 109.496 2.13 -I2A C26 C25 C24 113.468 3.00 -I2A C26 C25 H4 108.867 1.50 -I2A C26 C25 H5 108.867 1.50 -I2A C24 C25 H4 108.869 1.50 -I2A C24 C25 H5 108.869 1.50 -I2A H4 C25 H5 107.930 1.50 -I2A N06 C26 O03 122.528 1.50 -I2A N06 C26 C25 117.063 2.62 -I2A O03 C26 C25 120.408 1.50 -I2A C05 C27 H6 109.470 1.50 -I2A C05 C27 H7 109.470 1.50 -I2A C05 C27 H8 109.470 1.50 -I2A H6 C27 H7 109.470 1.50 -I2A H6 C27 H8 109.470 1.50 -I2A H7 C27 H8 109.470 1.50 -I2A C29 C30 N07 116.762 3.00 -I2A C29 C30 O04 121.175 2.80 -I2A N07 C30 O04 122.063 1.50 -I2A C08 C31 C32 122.924 3.00 -I2A C08 C31 H9 118.727 3.00 -I2A C32 C31 H9 118.349 2.71 -I2A C31 C32 C33 125.131 3.00 -I2A C31 C32 H10 117.414 3.00 -I2A C33 C32 H10 117.455 3.00 -I2A C12 C35 H11 109.464 1.50 -I2A C12 C35 H12 109.464 1.50 -I2A C12 C35 H13 109.464 1.50 -I2A H11 C35 H12 109.332 1.58 -I2A H11 C35 H13 109.332 1.58 -I2A H12 C35 H13 109.332 1.58 -I2A C13 C36 C37 114.209 3.00 -I2A C13 C36 H14 108.813 1.50 -I2A C13 C36 H15 108.813 1.50 -I2A C37 C36 H14 108.703 1.50 -I2A C37 C36 H15 108.703 1.50 -I2A H14 C36 H15 107.711 1.50 -I2A C36 C37 C38 113.468 3.00 -I2A C36 C37 H16 108.869 1.50 -I2A C36 C37 H17 108.869 1.50 -I2A C38 C37 H16 108.867 1.50 -I2A C38 C37 H17 108.867 1.50 -I2A H16 C37 H17 107.930 1.50 -I2A C37 C38 N09 117.063 2.62 -I2A C37 C38 O06 120.408 1.50 -I2A N09 C38 O06 122.527 1.50 -I2A C17 C41 C42 115.629 1.50 -I2A C17 C41 H18 108.531 1.50 -I2A C17 C41 H19 108.531 1.50 -I2A C42 C41 H18 108.376 1.50 -I2A C42 C41 H19 108.376 1.50 -I2A H18 C41 H19 107.571 1.50 -I2A C41 C42 C43 113.194 3.00 -I2A C41 C42 H20 109.494 1.50 -I2A C41 C42 H21 109.494 1.50 -I2A C43 C42 H20 109.407 1.50 -I2A C43 C42 H21 109.407 1.50 -I2A H20 C42 H21 107.930 1.50 -I2A N10 C43 C42 116.443 2.17 -I2A N10 C43 O07 122.032 1.50 -I2A C42 C43 O07 121.526 2.07 -I2A C09 C10 C11 124.283 3.00 -I2A C09 C10 H22 117.859 2.75 -I2A C11 C10 H22 117.859 2.75 -I2A N03 C11 C10 123.534 3.00 -I2A N03 C11 C12 113.814 1.50 -I2A C10 C11 C12 122.652 2.57 -I2A C11 C12 C13 103.889 3.00 -I2A C11 C12 C34 110.864 1.70 -I2A C11 C12 C35 110.864 1.70 -I2A C13 C12 C34 112.404 3.00 -I2A C13 C12 C35 112.404 3.00 -I2A C34 C12 C35 109.315 1.50 -I2A N10 C46 C47 112.555 3.00 -I2A N10 C46 H25 108.796 1.50 -I2A N10 C46 H26 108.796 1.50 -I2A C47 C46 H25 108.903 1.50 -I2A C47 C46 H26 108.903 1.50 -I2A H25 C46 H26 108.043 1.50 -I2A O10 C47 C46 108.543 3.00 -I2A O10 C47 C48 109.010 1.50 -I2A O10 C47 H27 109.940 1.50 -I2A C46 C47 C48 112.612 3.00 -I2A C46 C47 H27 108.403 3.00 -I2A C48 C47 H27 109.577 1.50 -I2A C14 C13 C12 103.889 3.00 -I2A C14 C13 C36 111.549 3.00 -I2A C14 C13 H28 111.033 3.00 -I2A C12 C13 C36 115.886 3.00 -I2A C12 C13 H28 110.273 1.50 -I2A C36 C13 H28 109.515 1.50 -I2A C47 C48 H29 109.477 1.50 -I2A C47 C48 H30 109.477 1.50 -I2A C47 C48 H31 109.477 1.50 -I2A H29 C48 H30 109.425 1.50 -I2A H29 C48 H31 109.425 1.50 -I2A H30 C48 H31 109.425 1.50 -I2A C50 C49 N12 113.836 2.21 -I2A C50 C49 O13 106.114 1.65 -I2A C50 C49 H32 109.222 1.50 -I2A N12 C49 O13 108.593 1.50 -I2A N12 C49 H32 109.130 1.50 -I2A O13 C49 H32 109.833 2.53 -I2A O14 C50 C49 110.814 3.00 -I2A O14 C50 C51 112.059 3.00 -I2A O14 C50 H33 110.904 1.50 -I2A C49 C50 C51 101.348 1.50 -I2A C49 C50 H33 110.342 1.91 -I2A C51 C50 H33 110.368 2.92 -I2A N03 C14 C15 123.272 1.50 -I2A N03 C14 C13 111.833 1.78 -I2A C15 C14 C13 124.895 3.00 -I2A C16 C15 C14 122.150 3.00 -I2A C16 C15 C39 118.925 1.50 -I2A C14 C15 C39 118.925 1.50 -I2A C52 C53 O 111.425 3.00 -I2A C52 C53 H36 109.295 2.17 -I2A C52 C53 H37 109.295 2.17 -I2A O C53 H36 109.289 1.50 -I2A O C53 H37 109.289 1.50 -I2A H36 C53 H37 108.243 3.00 -I2A N04 C16 C17 112.289 2.95 -I2A N04 C16 C15 123.194 3.00 -I2A C17 C16 C15 124.518 3.00 -I2A C18 C17 C40 111.996 1.50 -I2A C18 C17 C16 103.889 3.00 -I2A C18 C17 C41 110.822 1.50 -I2A C40 C17 C16 110.864 1.70 -I2A C40 C17 C41 109.774 1.50 -I2A C16 C17 C41 111.549 3.00 -I2A N C54 N12 112.636 1.50 -I2A N C54 H39 124.423 1.50 -I2A N12 C54 H39 122.941 3.00 -I2A C56 C55 C60 119.252 1.50 -I2A C56 C55 H40 120.235 1.50 -I2A C60 C55 H40 120.513 1.50 -I2A C61 C56 C57 120.196 1.50 -I2A C61 C56 C55 119.582 1.50 -I2A C57 C56 C55 120.222 1.50 -I2A C C57 C56 120.196 1.50 -I2A C C57 C58 119.582 1.50 -I2A C56 C57 C58 120.222 1.50 -I2A C44 C18 C19 114.226 3.00 -I2A C44 C18 C17 115.816 1.50 -I2A C44 C18 H41 108.011 1.50 -I2A C19 C18 C17 104.595 3.00 -I2A C19 C18 H41 107.700 2.40 -I2A C17 C18 H41 107.985 1.50 -I2A C55 C60 C59 120.181 1.50 -I2A C55 C60 N 130.548 1.50 -I2A C59 C60 N 109.271 3.00 -I2A C56 C61 H42 109.570 1.50 -I2A C56 C61 H43 109.570 1.50 -I2A C56 C61 H44 109.570 1.50 -I2A H42 C61 H43 109.334 1.91 -I2A H42 C61 H44 109.334 1.91 -I2A H43 C61 H44 109.334 1.91 -I2A C01 C19 C18 114.334 3.00 -I2A C01 C19 N04 108.813 3.00 -I2A C01 C19 H45 108.123 1.50 -I2A C18 C19 N04 104.755 3.00 -I2A C18 C19 H45 110.152 2.22 -I2A N04 C19 H45 110.121 1.50 -I2A O12 P O10 108.942 3.00 -I2A O12 P O09 109.493 3.00 -I2A O12 P O11 118.304 1.50 -I2A O10 P O09 99.698 1.50 -I2A O10 P O11 108.942 3.00 -I2A O09 P O11 109.493 3.00 -I2A C04 N01 C01 108.128 3.00 -I2A C06 N02 C09 108.742 1.50 -I2A C11 N03 C14 108.742 1.50 -I2A C19 N04 C16 108.128 3.00 -I2A C23 N05 H46 119.975 1.50 -I2A C23 N05 H47 119.975 1.50 -I2A H46 N05 H47 120.050 3.00 -I2A C26 N06 H48 119.917 2.87 -I2A C26 N06 H49 119.917 2.87 -I2A H48 N06 H49 120.165 3.00 -I2A C30 N07 H50 119.975 1.50 -I2A C30 N07 H51 119.975 1.50 -I2A H50 N07 H51 120.050 3.00 -I2A C33 N08 H52 119.686 3.00 -I2A C33 N08 H53 119.686 3.00 -I2A H52 N08 H53 120.628 3.00 -I2A C38 N09 H54 119.917 2.87 -I2A C38 N09 H55 119.917 2.87 -I2A H54 N09 H55 120.165 3.00 -I2A C46 N10 C43 123.276 3.00 -I2A C46 N10 H56 118.699 1.50 -I2A C43 N10 H56 118.025 3.00 -I2A C45 N11 H57 119.975 1.50 -I2A C45 N11 H58 119.975 1.50 -I2A H57 N11 H58 120.050 3.00 -I2A C59 N12 C54 106.414 1.50 -I2A C59 N12 C49 126.742 3.00 -I2A C54 N12 C49 126.845 3.00 -I2A C60 N C54 105.259 1.50 -I2A C02 C01 C20 113.530 3.00 -I2A C02 C01 N01 104.755 3.00 -I2A C02 C01 C19 114.334 3.00 -I2A C20 C01 N01 110.055 3.00 -I2A C20 C01 C19 111.229 3.00 -I2A N01 C01 C19 108.813 3.00 -I2A C21 C02 C03 114.132 1.50 -I2A C21 C02 C22 110.191 1.50 -I2A C21 C02 C01 113.530 3.00 -I2A C03 C02 C22 107.144 1.50 -I2A C03 C02 C01 104.595 3.00 -I2A C22 C02 C01 113.530 3.00 -I2A C24 C03 C02 118.950 1.50 -I2A C24 C03 C04 111.549 3.00 -I2A C24 C03 H59 109.515 1.50 -I2A C02 C03 C04 103.889 3.00 -I2A C02 C03 H59 108.277 1.50 -I2A C04 C03 H59 111.033 3.00 -I2A C03 C04 C05 124.518 3.00 -I2A C03 C04 N01 112.289 2.95 -I2A C05 C04 N01 123.194 3.00 -I2A C27 C05 C04 118.925 1.50 -I2A C27 C05 C06 118.925 1.50 -I2A C04 C05 C06 122.150 3.00 -I2A C05 C06 C07 124.721 3.00 -I2A C05 C06 N02 123.098 1.50 -I2A C07 C06 N02 112.181 1.50 -I2A C28 C07 C06 110.864 1.70 -I2A C28 C07 C29 110.778 1.50 -I2A C28 C07 C08 109.089 1.50 -I2A C06 C07 C29 111.549 3.00 -I2A C06 C07 C08 103.889 3.00 -I2A C29 C07 C08 113.530 3.00 -I2A C07 C08 C31 112.316 3.00 -I2A C07 C08 C09 103.889 3.00 -I2A C07 C08 H63 106.058 3.00 -I2A C31 C08 C09 110.222 2.67 -I2A C31 C08 H63 109.134 1.50 -I2A C09 C08 H63 109.201 1.50 -I2A N02 C09 C08 112.787 2.95 -I2A N02 C09 C10 122.196 3.00 -I2A C08 C09 C10 125.016 3.00 -I2A C02 C21 H65 109.469 1.50 -I2A C02 C21 H66 109.469 1.50 -I2A C02 C21 H67 109.469 1.50 -I2A H65 C21 H66 109.332 1.58 -I2A H65 C21 H67 109.332 1.58 -I2A H66 C21 H67 109.332 1.58 -I2A C23 C22 C02 115.051 1.50 -I2A C23 C22 H68 108.462 1.50 -I2A C23 C22 H69 108.462 1.50 -I2A C02 C22 H68 108.507 1.50 -I2A C02 C22 H69 108.507 1.50 -I2A H68 C22 H69 107.490 1.50 -I2A O02 C23 N05 122.063 1.50 -I2A O02 C23 C22 121.175 2.80 -I2A N05 C23 C22 116.762 3.00 -I2A C25 C24 C03 114.209 3.00 -I2A C25 C24 H70 108.703 1.50 -I2A C25 C24 H71 108.703 1.50 -I2A C03 C24 H70 108.813 1.50 -I2A C03 C24 H71 108.813 1.50 -I2A H70 C24 H71 107.711 1.50 -I2A C07 C28 H72 109.463 1.50 -I2A C07 C28 H73 109.463 1.50 -I2A C07 C28 H74 109.463 1.50 -I2A H72 C28 H73 109.332 1.58 -I2A H72 C28 H74 109.332 1.58 -I2A H73 C28 H74 109.332 1.58 -I2A C07 C29 C30 115.438 2.39 -I2A C07 C29 H75 108.418 1.50 -I2A C07 C29 H76 108.418 1.50 -I2A C30 C29 H75 108.462 1.50 -I2A C30 C29 H76 108.462 1.50 -I2A H75 C29 H76 107.490 1.50 -I2A O05 C33 C32 122.053 3.00 -I2A O05 C33 N08 121.715 1.50 -I2A C32 C33 N08 116.232 1.72 -I2A C12 C34 H77 109.464 1.50 -I2A C12 C34 H78 109.464 1.50 -I2A C12 C34 H79 109.464 1.50 -I2A H77 C34 H78 109.332 1.58 -I2A H77 C34 H79 109.332 1.58 -I2A H78 C34 H79 109.332 1.58 -I2A C15 C39 H80 109.470 1.50 -I2A C15 C39 H81 109.470 1.50 -I2A C15 C39 H82 109.470 1.50 -I2A H80 C39 H81 109.470 1.50 -I2A H80 C39 H82 109.470 1.50 -I2A H81 C39 H82 109.470 1.50 -I2A C17 C40 H83 109.463 1.50 -I2A C17 C40 H84 109.463 1.50 -I2A C17 C40 H85 109.463 1.50 -I2A H83 C40 H84 109.332 1.58 -I2A H83 C40 H85 109.332 1.58 -I2A H84 C40 H85 109.332 1.58 -I2A C45 C44 C18 112.782 3.00 -I2A C45 C44 H86 108.950 1.50 -I2A C45 C44 H87 108.950 1.50 -I2A C18 C44 H86 108.983 1.50 -I2A C18 C44 H87 108.983 1.50 -I2A H86 C44 H87 107.658 1.50 -I2A N11 C45 O08 122.364 1.50 -I2A N11 C45 C44 116.858 1.50 -I2A O08 C45 C44 120.779 1.50 -I2A C50 C51 O09 111.755 2.80 -I2A C50 C51 C52 102.511 1.50 -I2A C50 C51 H88 110.368 2.92 -I2A O09 C51 C52 109.279 2.42 -I2A O09 C51 H88 110.576 1.50 -I2A C52 C51 H88 110.726 2.46 -I2A C51 C52 O13 105.543 1.50 -I2A C51 C52 C53 114.817 2.32 -I2A C51 C52 H89 109.150 1.50 -I2A O13 C52 C53 109.116 1.52 -I2A O13 C52 H89 109.120 1.50 -I2A C53 C52 H89 108.980 1.50 -I2A C57 C58 C59 118.842 1.50 -I2A C57 C58 H90 120.220 1.50 -I2A C59 C58 H90 120.939 1.50 -I2A C58 C59 C60 121.281 1.50 -I2A C58 C59 N12 132.299 1.74 -I2A C60 C59 N12 106.420 1.50 -I2A C57 C H91 109.570 1.50 -I2A C57 C H92 109.570 1.50 -I2A C57 C H93 109.570 1.50 -I2A H91 C H92 109.334 1.91 -I2A H91 C H93 109.334 1.91 -I2A H92 C H93 109.334 1.91 -I2A P O09 C51 121.082 1.50 -I2A P O10 C47 120.743 1.50 -I2A C49 O13 C52 109.502 2.85 -I2A C50 O14 H96 109.217 3.00 -I2A C53 O H97 109.004 3.00 -I2A N01 CO N02 90.035 6.162 -I2A N01 CO N03 180.0 9.667 -I2A N01 CO N04 90.035 6.162 -I2A N01 CO N 90.385 5.316 -I2A N01 CO O01 89.74 4.476 -I2A N02 CO N03 90.035 6.162 -I2A N02 CO N04 180.0 9.667 -I2A N02 CO N 90.385 5.316 -I2A N02 CO O01 89.74 4.476 -I2A N03 CO N04 90.035 6.162 -I2A N03 CO N 90.385 5.316 -I2A N03 CO O01 89.74 4.476 -I2A N04 CO N 90.385 5.316 -I2A N04 CO O01 89.74 4.476 -I2A N CO O01 180.0 7.13 +I2A CO N01 C04 125.9360 5.0 +I2A CO N01 C01 125.9360 5.0 +I2A CO N02 C06 125.6290 5.0 +I2A CO N02 C09 125.6290 5.0 +I2A CO N C60 127.3705 5.0 +I2A CO N C54 127.3705 5.0 +I2A CO N04 C19 125.9360 5.0 +I2A CO N04 C16 125.9360 5.0 +I2A CO O01 H98 109.47 5.0 +I2A CO N03 C11 125.6290 5.0 +I2A CO N03 C14 125.6290 5.0 +I2A C01 C20 H1 109.484 1.50 +I2A C01 C20 H2 109.484 1.50 +I2A C01 C20 H3 109.484 1.50 +I2A H1 C20 H2 109.496 2.13 +I2A H1 C20 H3 109.496 2.13 +I2A H2 C20 H3 109.496 2.13 +I2A C26 C25 C24 113.468 3.00 +I2A C26 C25 H4 108.867 1.50 +I2A C26 C25 H5 108.867 1.50 +I2A C24 C25 H4 108.869 1.50 +I2A C24 C25 H5 108.869 1.50 +I2A H4 C25 H5 107.930 1.50 +I2A N06 C26 O03 122.528 1.50 +I2A N06 C26 C25 117.063 2.62 +I2A O03 C26 C25 120.408 1.50 +I2A C05 C27 H6 109.470 1.50 +I2A C05 C27 H7 109.470 1.50 +I2A C05 C27 H8 109.470 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H79 109.332 1.58 +I2A H78 C34 H79 109.332 1.58 +I2A C15 C39 H80 109.470 1.50 +I2A C15 C39 H81 109.470 1.50 +I2A C15 C39 H82 109.470 1.50 +I2A H80 C39 H81 109.470 1.50 +I2A H80 C39 H82 109.470 1.50 +I2A H81 C39 H82 109.470 1.50 +I2A C17 C40 H83 109.463 1.50 +I2A C17 C40 H84 109.463 1.50 +I2A C17 C40 H85 109.463 1.50 +I2A H83 C40 H84 109.332 1.58 +I2A H83 C40 H85 109.332 1.58 +I2A H84 C40 H85 109.332 1.58 +I2A C45 C44 C18 112.782 3.00 +I2A C45 C44 H86 108.950 1.50 +I2A C45 C44 H87 108.950 1.50 +I2A C18 C44 H86 108.983 1.50 +I2A C18 C44 H87 108.983 1.50 +I2A H86 C44 H87 107.658 1.50 +I2A N11 C45 O08 122.364 1.50 +I2A N11 C45 C44 116.858 1.50 +I2A O08 C45 C44 120.779 1.50 +I2A C50 C51 O09 111.755 2.80 +I2A C50 C51 C52 102.511 1.50 +I2A C50 C51 H88 110.368 2.92 +I2A O09 C51 C52 109.279 2.42 +I2A O09 C51 H88 110.576 1.50 +I2A C52 C51 H88 110.726 2.46 +I2A C51 C52 O13 105.543 1.50 +I2A C51 C52 C53 114.817 2.32 +I2A C51 C52 H89 109.150 1.50 +I2A O13 C52 C53 109.116 1.52 +I2A O13 C52 H89 109.120 1.50 +I2A C53 C52 H89 108.980 1.50 +I2A C57 C58 C59 118.842 1.50 +I2A C57 C58 H90 120.220 1.50 +I2A C59 C58 H90 120.939 1.50 +I2A C58 C59 C60 121.281 1.50 +I2A C58 C59 N12 132.299 1.74 +I2A C60 C59 N12 106.420 1.50 +I2A C57 C H91 109.570 1.50 +I2A C57 C H92 109.570 1.50 +I2A C57 C H93 109.570 1.50 +I2A H91 C H92 109.334 1.91 +I2A H91 C H93 109.334 1.91 +I2A H92 C H93 109.334 1.91 +I2A P O09 C51 121.082 1.50 +I2A P O10 C47 120.743 1.50 +I2A C49 O13 C52 109.502 2.85 +I2A C50 O14 H96 109.217 3.00 +I2A C53 O H97 109.004 3.00 +I2A N01 CO N02 90.04 6.16 +I2A N01 CO N03 180.0 9.67 +I2A N01 CO N04 90.04 6.16 +I2A N01 CO O01 89.74 4.48 +I2A N01 CO N 90.38 5.32 +I2A N02 CO N03 90.04 6.16 +I2A N02 CO N04 180.0 9.67 +I2A N02 CO O01 89.74 4.48 +I2A N02 CO N 90.38 5.32 +I2A N03 CO N04 90.04 6.16 +I2A N03 CO O01 89.74 4.48 +I2A N03 CO N 90.38 5.32 +I2A N04 CO O01 89.74 4.48 +I2A N04 CO N 90.38 5.32 +I2A O01 CO N 180.0 7.13 loop_ _chem_comp_tor.comp_id @@ -956,117 +965,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I2A sp3_sp3_121 C02 C01 C20 H1 180.000 10.0 3 -I2A sp2_sp2_105 C37 C38 N09 H54 180.000 5.0 2 -I2A sp2_sp2_108 O06 C38 N09 H55 180.000 5.0 2 -I2A sp3_sp3_199 C17 C41 C42 C43 180.000 10.0 3 -I2A sp3_sp3_181 C40 C17 C41 C42 60.000 10.0 3 -I2A sp2_sp3_98 N10 C43 C42 C41 120.000 20.0 6 -I2A sp2_sp2_93 C42 C43 N10 C46 180.000 5.0 2 -I2A sp2_sp2_96 O07 C43 N10 H56 180.000 5.0 2 -I2A sp2_sp2_97 C09 C10 C11 C12 180.000 5.0 2 -I2A sp2_sp2_100 H22 C10 C11 N03 180.000 5.0 2 -I2A sp2_sp2_85 C08 C09 C10 C11 180.000 5.0 2 -I2A sp2_sp2_88 N02 C09 C10 H22 180.000 5.0 2 -I2A sp2_sp3_114 C10 C11 C12 C34 60.000 20.0 6 -I2A sp2_sp2_5 C12 C11 N03 C14 0.000 5.0 1 -I2A sp3_sp3_32 C34 C12 C13 C36 -60.000 10.0 3 -I2A sp3_sp3_256 C35 C12 C34 H77 -60.000 10.0 3 -I2A sp3_sp3_211 N10 C46 C47 O10 180.000 10.0 3 -I2A sp2_sp3_92 C43 N10 C46 C47 120.000 20.0 6 -I2A sp3_sp3_220 O10 C47 C48 H29 180.000 10.0 3 -I2A sp3_sp3_190 C46 C47 O10 P 180.000 10.0 3 -I2A sp2_sp3_23 C15 C14 C13 C36 -60.000 20.0 6 -I2A sp2_sp3_29 N06 C26 C25 C24 120.000 20.0 6 -I2A sp3_sp3_85 C03 C24 C25 C26 180.000 10.0 3 -I2A sp3_sp3_59 N12 C49 C50 O14 60.000 10.0 3 -I2A sp2_sp3_79 C59 N12 C49 C50 150.000 20.0 6 -I2A sp3_sp3_196 C50 C49 O13 C52 180.000 10.0 3 -I2A sp3_sp3_68 O14 C50 C51 O09 -60.000 10.0 3 -I2A sp3_sp3_166 C49 C50 O14 H96 180.000 10.0 3 -I2A sp2_sp2_101 C13 C14 C15 C16 180.000 5.0 2 -I2A sp2_sp2_104 N03 C14 C15 C39 180.000 5.0 2 -I2A sp2_sp2_7 C13 C14 N03 C11 0.000 5.0 1 -I2A sp2_sp2_89 C39 C15 C16 C17 180.000 5.0 2 -I2A sp2_sp2_92 C14 C15 C16 N04 180.000 5.0 2 -I2A sp2_sp3_103 C16 C15 C39 H80 0.000 20.0 6 -I2A sp3_sp3_229 C51 C52 C53 O 180.000 10.0 3 -I2A sp3_sp3_238 C52 C53 O H97 180.000 10.0 3 -I2A sp2_sp3_89 C15 C16 C17 C40 -60.000 20.0 6 -I2A sp2_sp2_9 C17 C16 N04 C19 0.000 5.0 1 -I2A sp3_sp3_50 C40 C17 C18 C44 -60.000 10.0 3 -I2A sp3_sp3_175 C41 C17 C40 H83 -60.000 10.0 3 -I2A const_73 N C54 N12 C59 0.000 0.0 1 -I2A const_76 H39 C54 N12 C49 0.000 0.0 1 -I2A const_11 N12 C54 N C60 0.000 0.0 1 -I2A const_23 C60 C55 C56 C57 0.000 0.0 1 -I2A const_26 H40 C55 C56 C61 0.000 0.0 1 -I2A const_59 C56 C55 C60 C59 0.000 0.0 1 -I2A const_62 H40 C55 C60 N 0.000 0.0 1 -I2A sp2_sp2_39 C25 C26 N06 H48 180.000 5.0 2 -I2A sp2_sp2_42 O03 C26 N06 H49 180.000 5.0 2 -I2A const_27 C55 C56 C57 C58 0.000 0.0 1 -I2A const_30 C61 C56 C57 C 0.000 0.0 1 -I2A sp2_sp3_40 C57 C56 C61 H42 150.000 20.0 6 -I2A const_31 C56 C57 C58 C59 0.000 0.0 1 -I2A const_34 C C57 C58 H90 0.000 0.0 1 -I2A sp2_sp3_52 C56 C57 C H91 150.000 20.0 6 -I2A sp3_sp3_41 C44 C18 C19 C01 60.000 10.0 3 -I2A sp3_sp3_139 C19 C18 C44 C45 180.000 10.0 3 -I2A const_13 C59 C60 N C54 0.000 0.0 1 -I2A const_15 C58 C59 C60 C55 0.000 0.0 1 -I2A const_18 N12 C59 C60 N 0.000 0.0 1 -I2A sp2_sp3_26 C16 N04 C19 C01 120.000 20.0 6 -I2A sp3_sp3_133 C20 C01 C19 C18 60.000 10.0 3 -I2A sp3_sp3_195 C51 O09 P O12 60.000 10.0 3 -I2A sp3_sp3_189 C47 O10 P O12 60.000 10.0 3 -I2A sp2_sp3_65 C04 N01 C01 C20 120.000 20.0 6 -I2A sp2_sp2_1 C03 C04 N01 C01 0.000 5.0 1 -I2A sp2_sp2_3 C07 C06 N02 C09 0.000 5.0 1 -I2A sp2_sp2_67 C08 C09 N02 C06 0.000 5.0 1 -I2A sp2_sp3_46 C04 C05 C27 H6 0.000 20.0 6 -I2A sp2_sp2_43 C22 C23 N05 H46 180.000 5.0 2 -I2A sp2_sp2_46 O02 C23 N05 H47 180.000 5.0 2 -I2A sp2_sp2_81 C32 C33 N08 H52 180.000 5.0 2 -I2A sp2_sp2_84 O05 C33 N08 H53 180.000 5.0 2 -I2A sp2_sp2_47 C44 C45 N11 H57 180.000 5.0 2 -I2A sp2_sp2_50 O08 C45 N11 H58 180.000 5.0 2 -I2A const_19 C60 C59 N12 C54 0.000 0.0 1 -I2A const_22 C58 C59 N12 C49 0.000 0.0 1 -I2A sp2_sp2_69 C29 C30 N07 H50 180.000 5.0 2 -I2A sp2_sp2_72 O04 C30 N07 H51 180.000 5.0 2 -I2A sp2_sp3_74 N07 C30 C29 C07 120.000 20.0 6 -I2A sp3_sp3_14 C20 C01 C02 C21 -60.000 10.0 3 -I2A sp3_sp3_5 C21 C02 C03 C24 60.000 10.0 3 -I2A sp3_sp3_106 C22 C02 C21 H65 60.000 10.0 3 -I2A sp3_sp3_112 C21 C02 C22 C23 180.000 10.0 3 -I2A sp2_sp3_5 C05 C04 C03 C24 -60.000 20.0 6 -I2A sp3_sp3_94 C02 C03 C24 C25 180.000 10.0 3 -I2A sp2_sp2_51 C03 C04 C05 C06 180.000 5.0 2 -I2A sp2_sp2_54 N01 C04 C05 C27 180.000 5.0 2 -I2A sp2_sp2_55 C04 C05 C06 C07 180.000 5.0 2 -I2A sp2_sp2_58 C27 C05 C06 N02 180.000 5.0 2 -I2A sp2_sp3_11 C05 C06 C07 C28 -60.000 20.0 6 -I2A sp3_sp3_23 C28 C07 C08 C31 60.000 10.0 3 -I2A sp3_sp3_151 C29 C07 C28 H72 60.000 10.0 3 -I2A sp3_sp3_157 C28 C07 C29 C30 180.000 10.0 3 -I2A sp2_sp3_17 C10 C09 C08 C31 -60.000 20.0 6 -I2A sp2_sp3_67 C32 C31 C08 C07 0.000 20.0 6 -I2A sp2_sp2_63 C08 C31 C32 C33 180.000 5.0 2 -I2A sp2_sp2_66 H9 C31 C32 H10 180.000 5.0 2 -I2A sp2_sp3_35 O02 C23 C22 C02 120.000 20.0 6 -I2A sp2_sp3_59 N11 C45 C44 C18 120.000 20.0 6 -I2A sp2_sp2_77 C31 C32 C33 N08 180.000 5.0 2 -I2A sp2_sp2_80 H10 C32 C33 O05 180.000 5.0 2 -I2A sp3_sp3_77 O09 C51 C52 C53 60.000 10.0 3 -I2A sp3_sp3_208 C50 C51 O09 P 180.000 10.0 3 -I2A sp3_sp3_83 C53 C52 O13 C49 180.000 10.0 3 -I2A const_35 C57 C58 C59 C60 0.000 0.0 1 -I2A const_38 H90 C58 C59 N12 0.000 0.0 1 -I2A sp3_sp3_265 C34 C12 C35 H11 -60.000 10.0 3 -I2A sp3_sp3_241 C14 C13 C36 C37 180.000 10.0 3 -I2A sp3_sp3_268 C13 C36 C37 C38 180.000 10.0 3 -I2A sp2_sp3_116 N09 C38 C37 C36 120.000 20.0 6 +I2A sp3_sp3_1 C02 C01 C20 H1 180.000 10.0 3 +I2A sp2_sp2_1 C37 C38 N09 H54 180.000 5.0 2 +I2A sp3_sp3_2 C17 C41 C42 C43 180.000 10.0 3 +I2A sp3_sp3_3 C40 C17 C41 C42 60.000 10.0 3 +I2A sp2_sp3_1 N10 C43 C42 C41 120.000 20.0 6 +I2A sp2_sp2_2 C42 C43 N10 C46 180.000 5.0 2 +I2A sp2_sp2_3 C09 C10 C11 N03 0.000 5.0 2 +I2A sp2_sp2_4 N02 C09 C10 C11 0.000 5.0 2 +I2A sp2_sp3_2 C10 C11 C12 C34 60.000 20.0 6 +I2A sp2_sp2_5 C10 C11 N03 C14 180.000 5.0 1 +I2A sp3_sp3_4 C34 C12 C13 C36 -60.000 10.0 3 +I2A sp3_sp3_5 C35 C12 C34 H77 -60.000 10.0 3 +I2A sp3_sp3_6 N10 C46 C47 O10 180.000 10.0 3 +I2A sp2_sp3_3 C43 N10 C46 C47 120.000 20.0 6 +I2A sp3_sp3_7 O10 C47 C48 H29 180.000 10.0 3 +I2A sp3_sp3_8 C46 C47 O10 P 180.000 10.0 3 +I2A sp2_sp3_4 C15 C14 C13 C36 -60.000 20.0 6 +I2A sp2_sp3_5 N06 C26 C25 C24 120.000 20.0 6 +I2A sp3_sp3_9 C03 C24 C25 C26 180.000 10.0 3 +I2A sp3_sp3_10 N12 C49 C50 O14 60.000 10.0 3 +I2A sp2_sp3_6 C59 N12 C49 C50 150.000 20.0 6 +I2A sp3_sp3_11 C50 C49 O13 C52 180.000 10.0 3 +I2A sp3_sp3_12 O14 C50 C51 O09 -60.000 10.0 3 +I2A sp3_sp3_13 C49 C50 O14 H96 180.000 10.0 3 +I2A sp2_sp2_6 N03 C14 C15 C39 180.000 5.0 2 +I2A sp2_sp2_7 C15 C14 N03 C11 180.000 5.0 1 +I2A sp2_sp2_8 C39 C15 C16 N04 0.000 5.0 2 +I2A sp2_sp3_7 C16 C15 C39 H80 0.000 20.0 6 +I2A sp3_sp3_14 C51 C52 C53 O 180.000 10.0 3 +I2A sp3_sp3_15 C52 C53 O H97 180.000 10.0 3 +I2A sp2_sp3_8 C15 C16 C17 C40 -60.000 20.0 6 +I2A sp2_sp2_9 C15 C16 N04 C19 180.000 5.0 1 +I2A sp3_sp3_16 C40 C17 C18 C44 -60.000 10.0 3 +I2A sp3_sp3_17 C41 C17 C40 H83 -60.000 10.0 3 +I2A const_0 N C54 N12 C59 0.000 0.0 1 +I2A const_1 N12 C54 N C60 0.000 0.0 1 +I2A const_2 C60 C55 C56 C61 180.000 0.0 1 +I2A const_3 C56 C55 C60 C59 0.000 0.0 1 +I2A sp2_sp2_10 O03 C26 N06 H48 0.000 5.0 2 +I2A const_4 C61 C56 C57 C 0.000 0.0 1 +I2A sp2_sp3_9 C57 C56 C61 H42 150.000 20.0 6 +I2A const_5 C C57 C58 C59 180.000 0.0 1 +I2A sp2_sp3_10 C56 C57 C H91 150.000 20.0 6 +I2A sp3_sp3_18 C44 C18 C19 C01 60.000 10.0 3 +I2A sp3_sp3_19 C19 C18 C44 C45 180.000 10.0 3 +I2A const_6 C55 C60 N C54 180.000 0.0 1 +I2A const_7 C58 C59 C60 C55 0.000 0.0 1 +I2A sp2_sp3_11 C16 N04 C19 C01 120.000 20.0 6 +I2A sp3_sp3_20 C20 C01 C19 C18 60.000 10.0 3 +I2A sp3_sp3_21 C51 O09 P O12 60.000 10.0 3 +I2A sp3_sp3_22 C47 O10 P O12 60.000 10.0 3 +I2A sp2_sp3_12 C04 N01 C01 C20 120.000 20.0 6 +I2A sp2_sp2_11 C05 C04 N01 C01 180.000 5.0 1 +I2A sp2_sp2_12 C05 C06 N02 C09 180.000 5.0 1 +I2A sp2_sp2_13 C10 C09 N02 C06 180.000 5.0 1 +I2A sp2_sp3_13 C04 C05 C27 H6 0.000 20.0 6 +I2A sp2_sp2_14 O02 C23 N05 H46 0.000 5.0 2 +I2A sp2_sp2_15 O05 C33 N08 H52 0.000 5.0 2 +I2A sp2_sp2_16 O08 C45 N11 H57 0.000 5.0 2 +I2A const_8 C58 C59 N12 C54 180.000 0.0 1 +I2A sp2_sp2_17 C29 C30 N07 H50 180.000 5.0 2 +I2A sp2_sp3_14 N07 C30 C29 C07 120.000 20.0 6 +I2A sp3_sp3_23 C20 C01 C02 C21 -60.000 10.0 3 +I2A sp3_sp3_24 C21 C02 C03 C24 60.000 10.0 3 +I2A sp3_sp3_25 C22 C02 C21 H65 60.000 10.0 3 +I2A sp3_sp3_26 C21 C02 C22 C23 180.000 10.0 3 +I2A sp2_sp3_15 C05 C04 C03 C24 -60.000 20.0 6 +I2A sp3_sp3_27 C02 C03 C24 C25 180.000 10.0 3 +I2A sp2_sp2_18 C03 C04 C05 C27 0.000 5.0 2 +I2A sp2_sp2_19 C27 C05 C06 C07 0.000 5.0 2 +I2A sp2_sp3_16 C05 C06 C07 C28 -60.000 20.0 6 +I2A sp3_sp3_28 C28 C07 C08 C31 60.000 10.0 3 +I2A sp3_sp3_29 C29 C07 C28 H72 60.000 10.0 3 +I2A sp3_sp3_30 C28 C07 C29 C30 180.000 10.0 3 +I2A sp2_sp3_17 C10 C09 C08 C31 -60.000 20.0 6 +I2A sp2_sp3_18 C32 C31 C08 C07 0.000 20.0 6 +I2A sp2_sp2_20 C08 C31 C32 C33 180.000 5.0 2 +I2A sp2_sp3_19 O02 C23 C22 C02 120.000 20.0 6 +I2A sp2_sp3_20 N11 C45 C44 C18 120.000 20.0 6 +I2A sp2_sp2_21 C31 C32 C33 O05 0.000 5.0 2 +I2A sp3_sp3_31 O09 C51 C52 C53 60.000 10.0 3 +I2A sp3_sp3_32 C50 C51 O09 P 180.000 10.0 3 +I2A sp3_sp3_33 C53 C52 O13 C49 180.000 10.0 3 +I2A const_9 C57 C58 C59 C60 0.000 0.0 1 +I2A sp3_sp3_34 C34 C12 C35 H11 -60.000 10.0 3 +I2A sp3_sp3_35 C14 C13 C36 C37 180.000 10.0 3 +I2A sp3_sp3_36 C13 C36 C37 C38 180.000 10.0 3 +I2A sp2_sp3_21 N09 C38 C37 C36 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -1076,28 +1062,48 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -I2A chir_1 C47 O10 C46 C48 negative -I2A chir_2 C13 C14 C12 C36 positive -I2A chir_3 C49 O13 N12 C50 positive -I2A chir_4 C50 O14 C49 C51 negative -I2A chir_5 C17 C16 C18 C41 negative -I2A chir_6 C18 C19 C17 C44 negative -I2A chir_7 C19 N04 C01 C18 negative -I2A chir_8 P O09 O10 O11 both -I2A chir_9 C01 N01 C19 C02 negative -I2A chir_10 C02 C01 C03 C22 positive -I2A chir_11 C03 C04 C02 C24 positive -I2A chir_12 C07 C06 C08 C29 positive -I2A chir_13 C08 C09 C07 C31 positive -I2A chir_14 C51 O09 C52 C50 positive -I2A chir_15 C52 O13 C51 C53 negative -I2A chir_16 C12 C11 C13 C34 both +I2A chir_1 C12 C11 C13 C34 both +I2A chir_2 C47 O10 C46 C48 negative +I2A chir_3 C13 C14 C12 C36 positive +I2A chir_4 C49 O13 N12 C50 positive +I2A chir_5 C50 O14 C49 C51 negative +I2A chir_6 C17 C16 C18 C41 negative +I2A chir_7 C18 C19 C17 C44 negative +I2A chir_8 C19 N04 C01 C18 negative +I2A chir_9 P O09 O10 O11 both +I2A chir_10 C01 N01 C19 C02 negative +I2A chir_11 C02 C01 C03 C22 positive +I2A chir_12 C03 C04 C02 C24 positive +I2A chir_13 C07 C06 C08 C29 positive +I2A chir_14 C08 C09 C07 C31 positive +I2A chir_15 C51 O09 C52 C50 positive +I2A chir_16 C52 O13 C51 C53 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +I2A plan-28 CO 0.060 +I2A plan-28 N01 0.060 +I2A plan-28 C04 0.060 +I2A plan-28 C01 0.060 +I2A plan-29 CO 0.060 +I2A plan-29 N02 0.060 +I2A plan-29 C06 0.060 +I2A plan-29 C09 0.060 +I2A plan-30 CO 0.060 +I2A plan-30 N 0.060 +I2A plan-30 C60 0.060 +I2A plan-30 C54 0.060 +I2A plan-31 CO 0.060 +I2A plan-31 N04 0.060 +I2A plan-31 C19 0.060 +I2A plan-31 C16 0.060 +I2A plan-32 CO 0.060 +I2A plan-32 N03 0.060 +I2A plan-32 C11 0.060 +I2A plan-32 C14 0.060 I2A plan-1 C49 0.020 I2A plan-1 C54 0.020 I2A plan-1 C55 0.020 @@ -1267,14 +1273,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -I2A acedrg 289 "dictionary generator" -I2A acedrg_database 12 "data source" -I2A rdkit 2019.09.1 "Chemoinformatics tool" -I2A servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I2A servalcat 0.4.62 'optimization tool' +I2A acedrg 311 'dictionary generator' +I2A 'acedrg_database' 12 'data source' +I2A rdkit 2019.09.1 'Chemoinformatics tool' +I2A servalcat 0.4.93 'optimization tool' +I2A metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I3Y.cif b/i/I3Y.cif index a6b8c8428b..90eae8145b 100644 --- a/i/I3Y.cif +++ b/i/I3Y.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level I3Y I3Y . NON-POLYMER 21 13 . data_comp_I3Y - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,28 +20,28 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I3Y V1 V1 V V 3.00 15.021 6.840 14.033 -I3Y OAA OAA O OC -1 14.480 7.030 15.517 -I3Y CAD CAD C CR16 0 13.583 2.582 13.438 -I3Y CAE CAE C CR16 0 14.417 3.679 13.166 -I3Y CAF CAF C CR16 0 12.765 2.632 14.520 -I3Y CAG CAG C CR16 0 11.988 5.026 17.253 -I3Y NAH NAH N NRD6 0 14.467 4.775 13.898 -I3Y CAI CAI C CR16 0 11.954 3.900 16.480 -I3Y CAJ CAJ C CR6 0 13.685 6.041 15.817 -I3Y CAK CAK C CR16 0 12.840 6.098 16.940 -I3Y CAL CAL C CR66 0 12.779 3.781 15.337 -I3Y CAM CAM C CR66 0 13.650 4.836 14.987 -I3Y OA1 OA1 O O -1 16.499 6.373 14.391 -I3Y OA2 OA2 O O -1 15.270 6.687 12.470 -I3Y H1 H1 H H 0 13.592 1.826 12.878 -I3Y H2 H2 H H 0 14.980 3.632 12.412 -I3Y H3 H3 H H 0 12.196 1.911 14.726 -I3Y H4 H4 H H 0 11.431 5.088 18.012 -I3Y H5 H5 H H 0 11.374 3.196 16.711 -I3Y H6 H6 H H 0 12.853 6.864 17.479 -I3Y H8 H8 H H 0 16.500 5.770 15.013 -I3Y H7 H7 H H 0 14.558 6.926 12.039 +I3Y V1 V1 V V 3.00 14.891 6.421 14.048 +I3Y OAA OAA O OC -1 14.047 7.100 15.616 +I3Y CAD CAD C CR16 0 13.617 2.649 13.487 +I3Y CAE CAE C CR16 0 14.325 3.838 13.246 +I3Y CAF CAF C CR16 0 12.795 2.579 14.569 +I3Y CAG CAG C CR16 0 11.763 4.826 17.350 +I3Y NAH NAH N NRD6 1 14.246 4.911 14.008 +I3Y CAI CAI C CR16 0 11.846 3.713 16.557 +I3Y CAJ CAJ C CR6 0 13.342 6.043 15.934 +I3Y CAK CAK C CR16 0 12.496 5.990 17.058 +I3Y CAL CAL C CR66 0 12.678 3.702 15.414 +I3Y CAM CAM C CR66 0 13.427 4.852 15.091 +I3Y OA1 OA1 O O -1 16.678 6.312 14.232 +I3Y OA2 OA2 O O -1 14.406 7.326 12.570 +I3Y H1 H1 H H 0 13.712 1.912 12.909 +I3Y H2 H2 H H 0 14.891 3.875 12.494 +I3Y H3 H3 H H 0 12.309 1.794 14.753 +I3Y H4 H4 H H 0 11.203 4.816 18.109 +I3Y H5 H5 H H 0 11.344 2.948 16.777 +I3Y H6 H6 H H 0 12.428 6.743 17.611 +I3Y H8 H8 H H 0 16.868 5.882 14.959 +I3Y H7 H7 H H 0 13.542 7.357 12.520 loop_ _chem_comp_acedrg.comp_id @@ -80,10 +79,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I3Y OA2 V1 SING n 1.59 0.01 1.59 0.01 -I3Y V1 NAH SING n 2.12 0.05 2.12 0.05 -I3Y V1 OA1 SING n 1.59 0.01 1.59 0.01 -I3Y V1 OAA SING n 1.59 0.01 1.59 0.01 +I3Y OA2 V1 SINGLE n 1.8 0.07 1.8 0.07 +I3Y V1 NAH SINGLE n 1.65 0.05 1.65 0.05 +I3Y V1 OA1 SINGLE n 1.8 0.07 1.8 0.07 +I3Y V1 OAA SINGLE n 1.8 0.07 1.8 0.07 I3Y CAD CAE DOUBLE y 1.402 0.0103 1.402 0.0103 I3Y CAE NAH SINGLE y 1.317 0.0104 1.317 0.0104 I3Y CAD CAF SINGLE y 1.357 0.0130 1.357 0.0130 @@ -112,43 +111,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I3Y V1 OA2 H7 109.47 5.0 -I3Y V1 OA1 H8 109.47 5.0 -I3Y V1 OAA CAJ 109.47 5.0 -I3Y CAE CAD CAF 118.480 1.50 -I3Y CAE CAD H1 120.653 1.50 -I3Y CAF CAD H1 120.867 1.50 -I3Y CAD CAE NAH 123.679 1.50 -I3Y CAD CAE H2 118.380 1.50 -I3Y NAH CAE H2 117.942 1.50 -I3Y CAD CAF CAL 119.400 1.50 -I3Y CAD CAF H3 120.511 1.50 -I3Y CAL CAF H3 120.089 1.50 -I3Y CAI CAG CAK 120.588 1.50 -I3Y CAI CAG H4 119.940 1.50 -I3Y CAK CAG H4 119.472 1.50 -I3Y CAE NAH CAM 116.996 1.50 -I3Y CAL CAI CAG 119.814 1.50 -I3Y CAL CAI H5 120.183 1.50 -I3Y CAG CAI H5 120.003 1.50 -I3Y CAM CAJ OAA 120.616 1.70 -I3Y CAM CAJ CAK 119.427 1.50 -I3Y OAA CAJ CAK 119.956 3.00 -I3Y CAJ CAK CAG 121.158 1.50 -I3Y CAJ CAK H6 118.735 1.50 -I3Y CAG CAK H6 120.107 1.50 -I3Y CAF CAL CAM 119.184 1.50 -I3Y CAF CAL CAI 121.720 1.50 -I3Y CAM CAL CAI 119.096 1.50 -I3Y NAH CAM CAL 122.262 1.50 -I3Y NAH CAM CAJ 117.821 1.50 -I3Y CAL CAM CAJ 119.917 3.00 -I3Y NAH V1 OAA 83.92 7.457 -I3Y NAH V1 OA2 83.92 7.457 -I3Y NAH V1 OA1 83.92 7.457 -I3Y OAA V1 OA2 164.222 9.783 -I3Y OAA V1 OA1 89.565 7.966 -I3Y OA2 V1 OA1 89.565 7.966 +I3Y V1 OA2 H7 109.47 5.0 +I3Y V1 NAH CAE 121.5020 5.0 +I3Y V1 NAH CAM 121.5020 5.0 +I3Y V1 OA1 H8 109.47 5.0 +I3Y V1 OAA CAJ 109.47 5.0 +I3Y CAE CAD CAF 118.480 1.50 +I3Y CAE CAD H1 120.653 1.50 +I3Y CAF CAD H1 120.867 1.50 +I3Y CAD CAE NAH 123.679 1.50 +I3Y CAD CAE H2 118.380 1.50 +I3Y NAH CAE H2 117.942 1.50 +I3Y CAD CAF CAL 119.400 1.50 +I3Y CAD CAF H3 120.511 1.50 +I3Y CAL CAF H3 120.089 1.50 +I3Y CAI CAG CAK 120.588 1.50 +I3Y CAI CAG H4 119.940 1.50 +I3Y CAK CAG H4 119.472 1.50 +I3Y CAE NAH CAM 116.996 1.50 +I3Y CAL CAI CAG 119.814 1.50 +I3Y CAL CAI H5 120.183 1.50 +I3Y CAG CAI H5 120.003 1.50 +I3Y CAM CAJ OAA 120.616 1.70 +I3Y CAM CAJ CAK 119.427 1.50 +I3Y OAA CAJ CAK 119.956 3.00 +I3Y CAJ CAK CAG 121.158 1.50 +I3Y CAJ CAK H6 118.735 1.50 +I3Y CAG CAK H6 120.107 1.50 +I3Y CAF CAL CAM 119.184 1.50 +I3Y CAF CAL CAI 121.720 1.50 +I3Y CAM CAL CAI 119.096 1.50 +I3Y NAH CAM CAL 122.262 1.50 +I3Y NAH CAM CAJ 117.821 1.50 +I3Y CAL CAM CAJ 119.917 3.00 +I3Y OA2 V1 NAH 108.67 3.8 +I3Y OA2 V1 OA1 109.8 5.67 +I3Y OA2 V1 OAA 109.8 5.67 +I3Y NAH V1 OA1 108.67 3.8 +I3Y NAH V1 OAA 108.67 3.8 +I3Y OA1 V1 OAA 109.8 5.67 loop_ _chem_comp_tor.comp_id @@ -160,32 +161,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I3Y const_sp2_sp2_1 CAF CAD CAE NAH 0.000 0.0 1 -I3Y const_sp2_sp2_4 H1 CAD CAE H2 0.000 0.0 1 -I3Y const_33 CAE CAD CAF CAL 0.000 0.0 1 -I3Y const_36 H1 CAD CAF H3 0.000 0.0 1 -I3Y const_sp2_sp2_5 CAD CAE NAH CAM 0.000 0.0 1 -I3Y const_13 CAD CAF CAL CAM 0.000 0.0 1 -I3Y const_16 H3 CAF CAL CAI 0.000 0.0 1 -I3Y const_17 CAK CAG CAI CAL 0.000 0.0 1 -I3Y const_20 H4 CAG CAI H5 0.000 0.0 1 -I3Y const_37 CAI CAG CAK CAJ 0.000 0.0 1 -I3Y const_40 H4 CAG CAK H6 0.000 0.0 1 -I3Y const_sp2_sp2_7 CAL CAM NAH CAE 0.000 0.0 1 -I3Y const_21 CAG CAI CAL CAM 0.000 0.0 1 -I3Y const_24 H5 CAI CAL CAF 0.000 0.0 1 -I3Y const_25 CAK CAJ CAM CAL 0.000 0.0 1 -I3Y const_28 OAA CAJ CAM NAH 0.000 0.0 1 -I3Y const_29 CAM CAJ CAK CAG 0.000 0.0 1 -I3Y const_32 OAA CAJ CAK H6 0.000 0.0 1 -I3Y const_sp2_sp2_9 CAF CAL CAM NAH 0.000 0.0 1 -I3Y const_12 CAI CAL CAM CAJ 0.000 0.0 1 +I3Y const_0 CAF CAD CAE NAH 0.000 0.0 1 +I3Y const_1 CAE CAD CAF CAL 0.000 0.0 1 +I3Y const_2 CAD CAE NAH CAM 0.000 0.0 1 +I3Y const_3 CAD CAF CAL CAM 0.000 0.0 1 +I3Y const_4 CAK CAG CAI CAL 0.000 0.0 1 +I3Y const_5 CAI CAG CAK CAJ 0.000 0.0 1 +I3Y const_6 CAL CAM NAH CAE 0.000 0.0 1 +I3Y const_7 CAG CAI CAL CAF 180.000 0.0 1 +I3Y const_8 OAA CAJ CAM NAH 0.000 0.0 1 +I3Y const_9 OAA CAJ CAK CAG 180.000 0.0 1 +I3Y const_10 CAF CAL CAM NAH 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +I3Y plan-3 V1 0.060 +I3Y plan-3 NAH 0.060 +I3Y plan-3 CAE 0.060 +I3Y plan-3 CAM 0.060 I3Y plan-1 CAD 0.020 I3Y plan-1 CAE 0.020 I3Y plan-1 CAF 0.020 @@ -233,14 +229,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -I3Y acedrg 290 "dictionary generator" -I3Y acedrg_database 12 "data source" -I3Y rdkit 2019.09.1 "Chemoinformatics tool" -I3Y servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I3Y servalcat 0.4.62 'optimization tool' +I3Y acedrg 311 'dictionary generator' +I3Y 'acedrg_database' 12 'data source' +I3Y rdkit 2019.09.1 'Chemoinformatics tool' +I3Y servalcat 0.4.93 'optimization tool' +I3Y metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I4O.cif b/i/I4O.cif new file mode 100644 index 0000000000..ae49ea5613 --- /dev/null +++ b/i/I4O.cif @@ -0,0 +1,225 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I4O I4O "Histidine oxo-vanadium complex" peptide 23 15 . + +data_comp_I4O +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I4O V9 V9 V V 9.00 25.481 180.743 174.138 +I4O C C C C 0 24.849 188.567 172.247 +I4O N N N NT3 1 24.488 187.046 174.172 +I4O O O O O 0 23.643 188.914 172.249 +I4O CA CA C CH1 0 25.206 187.212 172.877 +I4O CB CB C CH2 0 24.871 186.075 171.897 +I4O CG CG C CR5 0 25.395 184.741 172.308 +I4O ND1 ND1 N NRD5 0 26.680 184.372 171.961 +I4O CE1 CE1 C CR15 0 26.866 183.145 172.459 +I4O NE2 NE2 N NRD5 -1 25.762 182.711 173.107 +I4O CD2 CD2 C CR15 0 24.848 183.732 172.999 +I4O O1 O1 O O -1 24.680 178.832 174.846 +I4O O2 O2 O O -1 27.243 180.046 173.040 +I4O O4 O4 O O -1 23.911 180.129 172.741 +I4O O5 O5 O O -1 24.397 181.883 175.661 +I4O OXT OXT O OC -1 25.794 189.235 171.771 +I4O H2 H2 H H 0 24.686 187.742 174.711 +I4O H H H H 0 24.739 186.291 174.597 +I4O H3 H3 H H 0 23.594 187.033 174.048 +I4O HA HA H H 0 26.184 187.197 173.061 +I4O HB2 HB2 H H 0 23.896 186.024 171.806 +I4O HB3 HB3 H H 0 25.239 186.307 171.017 +I4O HE1 HE1 H H 0 27.660 182.649 172.370 +I4O HD2 HD2 H H 0 23.986 183.733 173.347 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I4O C C(CCHN)(O)2 +I4O N N(CCCH)(H)3 +I4O O O(CCO) +I4O CA C(CC[5a]HH)(NH3)(COO)(H) +I4O CB C(C[5a]C[5a]N[5a])(CCHN)(H)2 +I4O CG C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|H<1>} +I4O ND1 N[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>} +I4O CE1 C[5a](N[5a]C[5a])2(H){1|C<4>,1|H<1>} +I4O NE2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>} +I4O CD2 C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>} +I4O O1 O +I4O O2 O +I4O O4 O +I4O O5 O +I4O OXT O(CCO) +I4O H2 H(NCHH) +I4O H H(NCHH) +I4O H3 H(NCHH) +I4O HA H(CCCN) +I4O HB2 H(CC[5a]CH) +I4O HB3 H(CC[5a]CH) +I4O HE1 H(C[5a]N[5a]2) +I4O HD2 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I4O O4 V9 SINGLE n 2.19 0.2 2.19 0.2 +I4O NE2 V9 SINGLE n 2.24 0.2 2.24 0.2 +I4O O2 V9 SINGLE n 2.19 0.2 2.19 0.2 +I4O V9 O1 SINGLE n 2.19 0.2 2.19 0.2 +I4O V9 O5 SINGLE n 2.19 0.2 2.19 0.2 +I4O CB CG SINGLE n 1.491 0.0100 1.491 0.0100 +I4O CA CB SINGLE n 1.534 0.0100 1.534 0.0100 +I4O CG ND1 SINGLE y 1.382 0.0100 1.382 0.0100 +I4O ND1 CE1 DOUBLE y 1.332 0.0200 1.332 0.0200 +I4O C O DOUBLE n 1.251 0.0183 1.251 0.0183 +I4O C CA SINGLE n 1.532 0.0129 1.532 0.0129 +I4O CG CD2 DOUBLE y 1.342 0.0120 1.342 0.0120 +I4O CE1 NE2 SINGLE y 1.348 0.0131 1.348 0.0131 +I4O NE2 CD2 SINGLE y 1.375 0.0108 1.375 0.0108 +I4O N CA SINGLE n 1.486 0.0100 1.486 0.0100 +I4O C OXT SINGLE n 1.251 0.0183 1.251 0.0183 +I4O N H2 SINGLE n 1.018 0.0520 0.902 0.0102 +I4O N H SINGLE n 1.018 0.0520 0.902 0.0102 +I4O N H3 SINGLE n 1.018 0.0520 0.902 0.0102 +I4O CA HA SINGLE n 1.092 0.0100 0.995 0.0200 +I4O CB HB2 SINGLE n 1.092 0.0100 0.981 0.0100 +I4O CB HB3 SINGLE n 1.092 0.0100 0.981 0.0100 +I4O CE1 HE1 SINGLE n 1.085 0.0150 0.940 0.0200 +I4O CD2 HD2 SINGLE n 1.085 0.0150 0.929 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I4O V9 NE2 CE1 128.0240 5.0 +I4O V9 NE2 CD2 128.0240 5.0 +I4O O C CA 117.155 2.01 +I4O O C OXT 125.691 1.50 +I4O CA C OXT 117.155 2.01 +I4O CA N H2 109.786 3.00 +I4O CA N H 109.786 3.00 +I4O CA N H3 109.786 3.00 +I4O H2 N H 109.032 3.00 +I4O H2 N H3 109.032 3.00 +I4O H N H3 109.032 3.00 +I4O CB CA C 109.738 3.00 +I4O CB CA N 110.289 1.50 +I4O CB CA HA 109.001 1.50 +I4O C CA N 109.790 1.50 +I4O C CA HA 108.682 1.50 +I4O N CA HA 108.404 1.50 +I4O CG CB CA 113.369 2.12 +I4O CG CB HB2 109.140 1.50 +I4O CG CB HB3 109.140 1.50 +I4O CA CB HB2 108.300 1.50 +I4O CA CB HB3 108.300 1.50 +I4O HB2 CB HB3 107.622 1.50 +I4O CB CG ND1 119.344 1.81 +I4O CB CG CD2 131.124 3.00 +I4O ND1 CG CD2 109.531 3.00 +I4O CG ND1 CE1 105.561 3.00 +I4O ND1 CE1 NE2 110.436 1.58 +I4O ND1 CE1 HE1 124.782 1.50 +I4O NE2 CE1 HE1 124.782 1.50 +I4O CE1 NE2 CD2 103.952 3.00 +I4O CG CD2 NE2 110.519 3.00 +I4O CG CD2 HD2 124.162 3.00 +I4O NE2 CD2 HD2 125.319 3.00 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I4O chi1 N CA CB CG -60.000 10.0 3 +I4O chi2 CA CB CG CD2 90.000 20.0 6 +I4O sp3_sp3_1 CB CA N H2 180.000 10.0 3 +I4O const_0 NE2 CD2 CG ND1 0.000 0.0 1 +I4O const_1 CG CD2 NE2 CE1 0.000 0.0 1 +I4O const_2 NE2 CE1 ND1 CG 0.000 0.0 1 +I4O const_3 ND1 CE1 NE2 CD2 0.000 0.0 1 +I4O const_4 CD2 CG ND1 CE1 0.000 0.0 1 +I4O sp2_sp3_1 O C CA CB 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +I4O chir_1 CA N C CB positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +I4O plan-3 V9 0.060 +I4O plan-3 NE2 0.060 +I4O plan-3 CE1 0.060 +I4O plan-3 CD2 0.060 +I4O plan-1 CB 0.020 +I4O plan-1 CD2 0.020 +I4O plan-1 CE1 0.020 +I4O plan-1 CG 0.020 +I4O plan-1 HD2 0.020 +I4O plan-1 HE1 0.020 +I4O plan-1 ND1 0.020 +I4O plan-1 NE2 0.020 +I4O plan-2 C 0.020 +I4O plan-2 CA 0.020 +I4O plan-2 O 0.020 +I4O plan-2 OXT 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +I4O ring-1 CG YES +I4O ring-1 ND1 YES +I4O ring-1 CE1 YES +I4O ring-1 NE2 YES +I4O ring-1 CD2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I4O acedrg 311 'dictionary generator' +I4O 'acedrg_database' 12 'data source' +I4O rdkit 2019.09.1 'Chemoinformatics tool' +I4O servalcat 0.4.93 'optimization tool' +I4O metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I6K.cif b/i/I6K.cif index e8a66b8343..ee0a63496d 100644 --- a/i/I6K.cif +++ b/i/I6K.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level I6K I6K "2,4,6-tris (2-pyrimidyl)-1,3,5-triazine gold(III) complex" NON-POLYMER 34 25 . data_comp_I6K - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,41 +20,41 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -I6K AU1 AU1 AU AU 1.00 -21.459 1.829 1.205 -I6K C12 C12 C CR16 0 -17.696 4.752 1.251 -I6K C13 C13 C CR6 0 -21.410 -1.056 1.390 -I6K C9 C9 C CR16 0 -20.030 4.571 1.121 -I6K C8 C8 C CR16 0 -23.575 -0.427 1.223 -I6K C3 C3 C CR6 0 -19.987 -0.597 1.446 -I6K C7 C7 C CR16 0 -22.970 -2.685 1.394 -I6K CL1 CL1 CL CL -1 -23.319 3.148 1.181 -I6K C10 C10 C CR16 0 -18.916 5.376 1.140 -I6K C5 C5 C CR6 0 -17.734 -0.805 1.589 -I6K C2 C2 C CR6 0 -18.717 2.741 1.311 -I6K C1 C1 C CR6 0 -18.678 1.248 1.405 -I6K N1 N1 N NRD6 0 -19.883 0.715 1.369 -I6K N2 N2 N NRD6 0 -22.292 -0.052 1.276 -I6K N3 N3 N NRD6 0 -19.958 3.238 1.207 -I6K N8 N8 N NRD6 0 -17.554 0.529 1.515 -I6K N9 N9 N NRD6 0 -18.935 -1.417 1.559 -I6K N4 N4 N NRD6 0 -17.570 3.422 1.340 -I6K N5 N5 N NRD6 0 -21.673 -2.362 1.452 -I6K C15 C15 C CR16 0 -23.965 -1.744 1.279 -I6K N6 N6 N NRD6 0 -16.458 -2.755 0.936 -I6K C16 C16 C CR6 0 -16.511 -1.671 1.714 -I6K C17 C17 C CR16 0 -15.362 -3.512 1.065 -I6K N7 N7 N NRD6 0 -15.584 -1.281 2.593 -I6K C19 C19 C CR16 0 -14.504 -2.066 2.687 -I6K C20 C20 C CR16 0 -14.347 -3.203 1.936 -I6K H1 H1 H H 0 -16.913 5.279 1.267 -I6K H2 H2 H H 0 -20.881 4.972 1.046 -I6K H3 H3 H H 0 -24.236 0.242 1.143 -I6K H4 H4 H H 0 -23.208 -3.598 1.435 -I6K H5 H5 H H 0 -18.985 6.312 1.079 -I6K H6 H6 H H 0 -24.871 -1.990 1.239 -I6K H7 H7 H H 0 -15.287 -4.287 0.532 -I6K H8 H8 H H 0 -13.825 -1.824 3.297 -I6K H9 H9 H H 0 -13.583 -3.745 2.014 +I6K AU1 AU1 AU AU 1.00 -21.390 1.783 1.314 +I6K C12 C12 C CR16 0 -17.653 4.710 1.685 +I6K C13 C13 C CR6 0 -21.318 -1.117 1.334 +I6K C9 C9 C CR16 0 -19.979 4.512 1.460 +I6K C8 C8 C CR16 0 -23.475 -0.471 1.126 +I6K C3 C3 C CR6 0 -19.902 -0.654 1.470 +I6K C7 C7 C CR16 0 -22.878 -2.738 1.185 +I6K CL1 CL1 CL CL -1 -23.256 3.094 1.288 +I6K C10 C10 C CR16 0 -18.876 5.327 1.566 +I6K C5 C5 C CR6 0 -17.652 -0.864 1.688 +I6K C2 C2 C CR6 0 -18.648 2.690 1.590 +I6K C1 C1 C CR6 0 -18.605 1.194 1.595 +I6K N1 N1 N NRD6 1 -19.807 0.661 1.478 +I6K N2 N2 N NRD6 1 -22.194 -0.106 1.249 +I6K N3 N3 N NRD6 1 -19.890 3.178 1.469 +I6K N8 N8 N NRD6 0 -17.482 0.474 1.704 +I6K N9 N9 N NRD6 0 -18.849 -1.475 1.573 +I6K N4 N4 N NRD6 0 -17.512 3.379 1.699 +I6K N5 N5 N NRD6 0 -21.582 -2.424 1.310 +I6K C15 C15 C CR16 0 -23.867 -1.787 1.089 +I6K N6 N6 N NRD6 0 -16.616 -3.055 1.790 +I6K C16 C16 C CR6 0 -16.427 -1.732 1.807 +I6K C17 C17 C CR16 0 -15.514 -3.806 1.896 +I6K N7 N7 N NRD6 0 -15.250 -1.108 1.920 +I6K C19 C19 C CR16 0 -14.175 -1.898 2.025 +I6K C20 C20 C CR16 0 -14.259 -3.267 2.017 +I6K H1 H1 H H 0 -16.878 5.244 1.760 +I6K H2 H2 H H 0 -20.833 4.906 1.377 +I6K H3 H3 H H 0 -24.131 0.205 1.062 +I6K H4 H4 H H 0 -23.118 -3.650 1.163 +I6K H5 H5 H H 0 -18.955 6.263 1.558 +I6K H6 H6 H H 0 -24.772 -2.028 1.002 +I6K H7 H7 H H 0 -15.609 -4.746 1.888 +I6K H8 H8 H H 0 -13.327 -1.492 2.106 +I6K H9 H9 H H 0 -13.494 -3.809 2.092 loop_ _chem_comp_acedrg.comp_id @@ -106,10 +105,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -I6K N2 AU1 SING n 2.01 0.02 2.01 0.02 -I6K CL1 AU1 SING n 2.28 0.02 2.28 0.02 -I6K N3 AU1 SING n 2.01 0.02 2.01 0.02 -I6K AU1 N1 SING n 1.98 0.02 1.98 0.02 +I6K N2 AU1 SINGLE n 2.01 0.02 2.01 0.02 +I6K CL1 AU1 SINGLE n 2.28 0.02 2.28 0.02 +I6K N3 AU1 SINGLE n 2.01 0.02 2.01 0.02 +I6K AU1 N1 SINGLE n 1.98 0.02 1.98 0.02 I6K C8 C15 DOUBLE y 1.372 0.0127 1.372 0.0127 I6K C7 C15 SINGLE y 1.372 0.0127 1.372 0.0127 I6K C8 N2 SINGLE y 1.338 0.0100 1.338 0.0100 @@ -154,66 +153,72 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -I6K C10 C12 N4 122.565 1.50 -I6K C10 C12 H1 118.987 1.60 -I6K N4 C12 H1 118.448 1.50 -I6K N2 C13 N5 126.647 1.50 -I6K N2 C13 C3 116.676 1.50 -I6K N5 C13 C3 116.676 1.50 -I6K C10 C9 N3 122.565 1.50 -I6K C10 C9 H2 118.987 1.60 -I6K N3 C9 H2 118.448 1.50 -I6K C15 C8 N2 122.565 1.50 -I6K C15 C8 H3 118.987 1.60 -I6K N2 C8 H3 118.448 1.50 -I6K C13 C3 N1 118.038 1.50 -I6K C13 C3 N9 118.038 1.50 -I6K N1 C3 N9 123.925 1.50 -I6K C15 C7 N5 122.565 1.50 -I6K C15 C7 H4 118.987 1.60 -I6K N5 C7 H4 118.448 1.50 -I6K C12 C10 C9 116.568 1.50 -I6K C12 C10 H5 121.716 1.50 -I6K C9 C10 H5 121.716 1.50 -I6K N9 C5 N8 123.925 1.50 -I6K N9 C5 C16 118.038 1.50 -I6K N8 C5 C16 118.038 1.50 -I6K N4 C2 N3 126.647 1.50 -I6K N4 C2 C1 116.676 1.50 -I6K N3 C2 C1 116.676 1.50 -I6K C2 C1 N1 118.038 1.50 -I6K C2 C1 N8 118.038 1.50 -I6K N1 C1 N8 123.925 1.50 -I6K C3 N1 C1 116.075 1.50 -I6K C8 N2 C13 115.827 1.50 -I6K C9 N3 C2 115.827 1.50 -I6K C1 N8 C5 116.075 1.50 -I6K C3 N9 C5 116.075 1.50 -I6K C12 N4 C2 115.827 1.50 -I6K C7 N5 C13 115.827 1.50 -I6K C8 C15 C7 116.568 1.50 -I6K C8 C15 H6 121.716 1.50 -I6K C7 C15 H6 121.716 1.50 -I6K C17 N6 C16 115.827 1.50 -I6K N6 C16 C5 116.676 1.50 -I6K N6 C16 N7 126.647 1.50 -I6K C5 C16 N7 116.676 1.50 -I6K N6 C17 C20 122.565 1.50 -I6K N6 C17 H7 118.448 1.50 -I6K C20 C17 H7 118.987 1.60 -I6K C16 N7 C19 115.827 1.50 -I6K C20 C19 N7 122.565 1.50 -I6K C20 C19 H8 118.987 1.60 -I6K N7 C19 H8 118.448 1.50 -I6K C17 C20 C19 116.568 1.50 -I6K C17 C20 H9 121.716 1.50 -I6K C19 C20 H9 121.716 1.50 -I6K N2 AU1 N1 84.666 5.015 -I6K N2 AU1 N3 169.359 6.912 -I6K N2 AU1 CL1 95.367 3.273 -I6K N1 AU1 N3 84.666 5.015 -I6K N1 AU1 CL1 176.005 2.958 -I6K N3 AU1 CL1 95.367 3.273 +I6K AU1 N2 C8 122.0865 5.0 +I6K AU1 N2 C13 122.0865 5.0 +I6K AU1 N3 C9 122.0865 5.0 +I6K AU1 N3 C2 122.0865 5.0 +I6K AU1 N1 C3 121.9625 5.0 +I6K AU1 N1 C1 121.9625 5.0 +I6K C10 C12 N4 122.565 1.50 +I6K C10 C12 H1 118.987 1.60 +I6K N4 C12 H1 118.448 1.50 +I6K N2 C13 N5 126.647 1.50 +I6K N2 C13 C3 116.676 1.50 +I6K N5 C13 C3 116.676 1.50 +I6K C10 C9 N3 122.565 1.50 +I6K C10 C9 H2 118.987 1.60 +I6K N3 C9 H2 118.448 1.50 +I6K C15 C8 N2 122.565 1.50 +I6K C15 C8 H3 118.987 1.60 +I6K N2 C8 H3 118.448 1.50 +I6K C13 C3 N1 118.038 1.50 +I6K C13 C3 N9 118.038 1.50 +I6K N1 C3 N9 123.925 1.50 +I6K C15 C7 N5 122.565 1.50 +I6K C15 C7 H4 118.987 1.60 +I6K N5 C7 H4 118.448 1.50 +I6K C12 C10 C9 116.568 1.50 +I6K C12 C10 H5 121.716 1.50 +I6K C9 C10 H5 121.716 1.50 +I6K N9 C5 N8 123.925 1.50 +I6K N9 C5 C16 118.038 1.50 +I6K N8 C5 C16 118.038 1.50 +I6K N4 C2 N3 126.647 1.50 +I6K N4 C2 C1 116.676 1.50 +I6K N3 C2 C1 116.676 1.50 +I6K C2 C1 N1 118.038 1.50 +I6K C2 C1 N8 118.038 1.50 +I6K N1 C1 N8 123.925 1.50 +I6K C3 N1 C1 116.075 1.50 +I6K C8 N2 C13 115.827 1.50 +I6K C9 N3 C2 115.827 1.50 +I6K C1 N8 C5 116.075 1.50 +I6K C3 N9 C5 116.075 1.50 +I6K C12 N4 C2 115.827 1.50 +I6K C7 N5 C13 115.827 1.50 +I6K C8 C15 C7 116.568 1.50 +I6K C8 C15 H6 121.716 1.50 +I6K C7 C15 H6 121.716 1.50 +I6K C17 N6 C16 115.827 1.50 +I6K N6 C16 C5 116.676 1.50 +I6K N6 C16 N7 126.647 1.50 +I6K C5 C16 N7 116.676 1.50 +I6K N6 C17 C20 122.565 1.50 +I6K N6 C17 H7 118.448 1.50 +I6K C20 C17 H7 118.987 1.60 +I6K C16 N7 C19 115.827 1.50 +I6K C20 C19 N7 122.565 1.50 +I6K C20 C19 H8 118.987 1.60 +I6K N7 C19 H8 118.448 1.50 +I6K C17 C20 C19 116.568 1.50 +I6K C17 C20 H9 121.716 1.50 +I6K C19 C20 H9 121.716 1.50 +I6K N2 AU1 CL1 95.37 3.27 +I6K N2 AU1 N3 169.36 6.91 +I6K N2 AU1 N1 84.67 5.01 +I6K CL1 AU1 N3 95.37 3.27 +I6K CL1 AU1 N1 176.01 2.96 +I6K N3 AU1 N1 84.67 5.01 loop_ _chem_comp_tor.comp_id @@ -225,48 +230,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -I6K const_55 C10 C12 N4 C2 0.000 0.0 1 -I6K const_sp2_sp2_1 C9 C10 C12 N4 0.000 0.0 1 -I6K const_sp2_sp2_4 H5 C10 C12 H1 0.000 0.0 1 -I6K const_45 N8 C1 N1 C3 0.000 0.0 1 -I6K const_47 N1 C1 N8 C5 0.000 0.0 1 -I6K const_67 N7 C16 N6 C17 0.000 0.0 1 -I6K const_29 C20 C17 N6 C16 0.000 0.0 1 -I6K const_15 N5 C13 N2 C8 0.000 0.0 1 -I6K const_53 N2 C13 N5 C7 0.000 0.0 1 -I6K sp2_sp2_57 N2 C13 C3 N1 180.000 5.0 2 -I6K sp2_sp2_60 N5 C13 C3 N9 180.000 5.0 2 -I6K const_41 N6 C16 N7 C19 0.000 0.0 1 -I6K const_31 N6 C17 C20 C19 0.000 0.0 1 -I6K const_34 H7 C17 C20 H9 0.000 0.0 1 -I6K const_39 C20 C19 N7 C16 0.000 0.0 1 -I6K const_35 N7 C19 C20 C17 0.000 0.0 1 -I6K const_38 H8 C19 C20 H9 0.000 0.0 1 -I6K const_sp2_sp2_9 C10 C9 N3 C2 0.000 0.0 1 -I6K const_sp2_sp2_5 C12 C10 C9 N3 0.000 0.0 1 -I6K const_sp2_sp2_8 H5 C10 C9 H2 0.000 0.0 1 -I6K const_17 C15 C8 N2 C13 0.000 0.0 1 -I6K const_19 C7 C15 C8 N2 0.000 0.0 1 -I6K const_22 H6 C15 C8 H3 0.000 0.0 1 -I6K const_43 N9 C3 N1 C1 0.000 0.0 1 -I6K const_61 N1 C3 N9 C5 0.000 0.0 1 -I6K const_27 C15 C7 N5 C13 0.000 0.0 1 -I6K const_23 C8 C15 C7 N5 0.000 0.0 1 -I6K const_26 H6 C15 C7 H4 0.000 0.0 1 -I6K const_49 N9 C5 N8 C1 0.000 0.0 1 -I6K const_51 N8 C5 N9 C3 0.000 0.0 1 -I6K sp2_sp2_69 N6 C16 C5 N9 180.000 5.0 2 -I6K sp2_sp2_72 N7 C16 C5 N8 180.000 5.0 2 -I6K sp2_sp2_63 N1 C1 C2 N4 180.000 5.0 2 -I6K sp2_sp2_66 N8 C1 C2 N3 180.000 5.0 2 -I6K const_11 N4 C2 N3 C9 0.000 0.0 1 -I6K const_13 N3 C2 N4 C12 0.000 0.0 1 +I6K const_0 C10 C12 N4 C2 0.000 0.0 1 +I6K const_1 C9 C10 C12 N4 0.000 0.0 1 +I6K const_2 C2 C1 N1 C3 180.000 0.0 1 +I6K const_3 C2 C1 N8 C5 180.000 0.0 1 +I6K const_4 C5 C16 N6 C17 180.000 0.0 1 +I6K const_5 C20 C17 N6 C16 0.000 0.0 1 +I6K const_6 N5 C13 N2 C8 0.000 0.0 1 +I6K const_7 N2 C13 N5 C7 0.000 0.0 1 +I6K sp2_sp2_1 N2 C13 C3 N1 180.000 5.0 2 +I6K const_8 N6 C16 N7 C19 0.000 0.0 1 +I6K const_9 N6 C17 C20 C19 0.000 0.0 1 +I6K const_10 C20 C19 N7 C16 0.000 0.0 1 +I6K const_11 N7 C19 C20 C17 0.000 0.0 1 +I6K const_12 C10 C9 N3 C2 0.000 0.0 1 +I6K const_13 C12 C10 C9 N3 0.000 0.0 1 +I6K const_14 C15 C8 N2 C13 0.000 0.0 1 +I6K const_15 C7 C15 C8 N2 0.000 0.0 1 +I6K const_16 C13 C3 N1 C1 180.000 0.0 1 +I6K const_17 C13 C3 N9 C5 180.000 0.0 1 +I6K const_18 C15 C7 N5 C13 0.000 0.0 1 +I6K const_19 C8 C15 C7 N5 0.000 0.0 1 +I6K const_20 N9 C5 N8 C1 0.000 0.0 1 +I6K const_21 N8 C5 N9 C3 0.000 0.0 1 +I6K sp2_sp2_2 N6 C16 C5 N9 180.000 5.0 2 +I6K sp2_sp2_3 N1 C1 C2 N4 180.000 5.0 2 +I6K const_22 N4 C2 N3 C9 0.000 0.0 1 +I6K const_23 N3 C2 N4 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +I6K plan-5 AU1 0.060 +I6K plan-5 N2 0.060 +I6K plan-5 C8 0.060 +I6K plan-5 C13 0.060 +I6K plan-6 AU1 0.060 +I6K plan-6 N3 0.060 +I6K plan-6 C9 0.060 +I6K plan-6 C2 0.060 +I6K plan-7 AU1 0.060 +I6K plan-7 N1 0.060 +I6K plan-7 C3 0.060 +I6K plan-7 C1 0.060 I6K plan-1 C1 0.020 I6K plan-1 C10 0.020 I6K plan-1 C12 0.020 @@ -342,14 +350,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -I6K acedrg 290 "dictionary generator" -I6K acedrg_database 12 "data source" -I6K rdkit 2019.09.1 "Chemoinformatics tool" -I6K servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -I6K servalcat 0.4.62 'optimization tool' +I6K acedrg 311 'dictionary generator' +I6K 'acedrg_database' 12 'data source' +I6K rdkit 2019.09.1 'Chemoinformatics tool' +I6K servalcat 0.4.93 'optimization tool' +I6K metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/I83.cif b/i/I83.cif new file mode 100644 index 0000000000..424b397319 --- /dev/null +++ b/i/I83.cif @@ -0,0 +1,153 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +I83 I83 bis(chloranyl)-(dimethylamino)-(methylamino)platinum NON-POLYMER 17 7 . + +data_comp_I83 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +I83 PT PT PT PT 4.00 0.031 -0.049 -0.067 +I83 C17 C17 C CH3 0 2.497 1.089 -0.995 +I83 N18 N18 N NH1 -1 1.106 1.090 -1.389 +I83 N21 N21 N N -1 -1.900 -0.241 -0.730 +I83 C22 C22 C CH3 0 -2.653 -1.111 0.190 +I83 C19 C19 C CH3 0 -2.413 1.064 -1.182 +I83 CL1 CL1 CL CL -1 1.004 -2.159 0.109 +I83 CL2 CL2 CL CL -1 0.033 0.983 2.022 +I83 H1 H1 H H 0 2.569 1.344 -0.061 +I83 H2 H2 H H 0 2.988 1.724 -1.542 +I83 H3 H3 H H 0 2.869 0.201 -1.118 +I83 H4 H4 H H 0 0.789 1.907 -1.383 +I83 H5 H5 H H 0 -3.443 -0.670 0.496 +I83 H6 H6 H H 0 -2.104 -1.328 0.939 +I83 H7 H7 H H 0 -2.897 -1.914 -0.264 +I83 H8 H8 H H 0 -3.227 1.278 -0.728 +I83 H9 H9 H H 0 -2.576 1.031 -2.121 +I83 H10 H10 H H 0 -1.764 1.739 -0.999 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +I83 C17 C(NH)(H)3 +I83 N18 N(CH3)(H) +I83 N21 N(CH3)2 +I83 C22 C(NC)(H)3 +I83 C19 C(NC)(H)3 +I83 CL1 Cl +I83 CL2 Cl +I83 H1 H(CHHN) +I83 H2 H(CHHN) +I83 H3 H(CHHN) +I83 H4 H(NC) +I83 H5 H(CHHN) +I83 H6 H(CHHN) +I83 H7 H(CHHN) +I83 H8 H(CHHN) +I83 H9 H(CHHN) +I83 H10 H(CHHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +I83 N21 PT SINGLE n 2.05 0.06 2.05 0.06 +I83 PT N18 SINGLE n 2.05 0.06 2.05 0.06 +I83 PT CL1 SINGLE n 2.33 0.04 2.33 0.04 +I83 PT CL2 SINGLE n 2.33 0.04 2.33 0.04 +I83 N21 C22 SINGLE n 1.456 0.0200 1.456 0.0200 +I83 N21 C19 SINGLE n 1.456 0.0200 1.456 0.0200 +I83 C17 N18 SINGLE n 1.446 0.0200 1.446 0.0200 +I83 C17 H1 SINGLE n 1.092 0.0100 0.971 0.0163 +I83 C17 H2 SINGLE n 1.092 0.0100 0.971 0.0163 +I83 C17 H3 SINGLE n 1.092 0.0100 0.971 0.0163 +I83 N18 H4 SINGLE n 1.013 0.0120 0.876 0.0200 +I83 C22 H5 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C22 H6 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C22 H7 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C19 H8 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C19 H9 SINGLE n 1.092 0.0100 0.954 0.0200 +I83 C19 H10 SINGLE n 1.092 0.0100 0.954 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +I83 PT N21 C22 109.47 5.0 +I83 PT N21 C19 109.47 5.0 +I83 PT N18 C17 109.47 5.0 +I83 PT N18 H4 109.47 5.0 +I83 N18 C17 H1 109.172 2.99 +I83 N18 C17 H2 109.172 2.99 +I83 N18 C17 H3 109.172 2.99 +I83 H1 C17 H2 109.374 1.50 +I83 H1 C17 H3 109.374 1.50 +I83 H2 C17 H3 109.374 1.50 +I83 C17 N18 H4 110.352 3.00 +I83 C22 N21 C19 112.459 3.00 +I83 N21 C22 H5 109.463 1.50 +I83 N21 C22 H6 109.463 1.50 +I83 N21 C22 H7 109.463 1.50 +I83 H5 C22 H6 109.420 1.50 +I83 H5 C22 H7 109.420 1.50 +I83 H6 C22 H7 109.420 1.50 +I83 N21 C19 H8 109.463 1.50 +I83 N21 C19 H9 109.463 1.50 +I83 N21 C19 H10 109.463 1.50 +I83 H8 C19 H9 109.420 1.50 +I83 H8 C19 H10 109.420 1.50 +I83 H9 C19 H10 109.420 1.50 +I83 N21 PT N18 109.47 5.0 +I83 N21 PT CL1 109.47 5.0 +I83 N21 PT CL2 109.47 5.0 +I83 N18 PT CL1 109.47 5.0 +I83 N18 PT CL2 109.47 5.0 +I83 CL1 PT CL2 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +I83 sp2_sp3_1 H4 N18 C17 H1 0.000 20.0 6 +I83 sp2_sp3_2 C19 N21 C22 H5 0.000 20.0 6 +I83 sp2_sp3_3 C22 N21 C19 H8 0.000 20.0 6 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +I83 acedrg 311 'dictionary generator' +I83 'acedrg_database' 12 'data source' +I83 rdkit 2019.09.1 'Chemoinformatics tool' +I83 servalcat 0.4.93 'optimization tool' +I83 metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IC4.cif b/i/IC4.cif index 2d465a418b..12c2ad36c1 100644 --- a/i/IC4.cif +++ b/i/IC4.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level IC4 IC4 . NON-POLYMER 30 17 . data_comp_IC4 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,37 +20,37 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IC4 CU1 CU1 CU CU 2.00 30.537 -1.859 30.430 -IC4 C1 C1 C CR6 0 31.678 1.556 28.964 -IC4 C2 C2 C CR6 0 31.422 0.613 29.956 -IC4 C3 C3 C CR6 0 30.796 0.992 31.162 -IC4 C4 C4 C CR16 0 30.423 2.341 31.310 -IC4 C5 C5 C CR16 0 30.674 3.266 30.316 -IC4 C6 C6 C CR16 0 31.291 2.876 29.144 -IC4 C7 C7 C C1 0 30.512 0.052 32.238 -IC4 N8 N8 N N 0 30.920 -1.160 32.211 -IC4 N9 N9 N N 0 30.495 -1.955 33.270 -IC4 C10 C10 C C 0 29.856 -3.051 33.030 -IC4 N11 N11 N NH0 0 29.683 -3.930 34.023 -IC4 S12 S12 S S1 -1 29.270 -3.361 31.493 -IC4 O13 O13 O OC -1 31.778 -0.557 29.749 -IC4 O14 O14 O O 0 32.287 1.107 27.821 -IC4 C15 C15 C CH3 0 33.701 1.280 27.690 -IC4 C16 C16 C CH3 0 30.657 -5.006 34.275 -IC4 C17 C17 C CH3 0 28.511 -3.871 34.912 -IC4 H1 H1 H H 0 30.002 2.617 32.106 -IC4 H2 H2 H H 0 30.421 4.164 30.434 -IC4 H3 H3 H H 0 31.462 3.509 28.468 -IC4 H4 H4 H H 0 30.036 0.355 32.990 -IC4 H9 H9 H H 0 33.918 2.225 27.750 -IC4 H10 H10 H H 0 33.990 0.935 26.830 -IC4 H11 H11 H H 0 34.152 0.798 28.402 -IC4 H12 H12 H H 0 31.381 -4.952 33.626 -IC4 H13 H13 H H 0 30.217 -5.872 34.193 -IC4 H14 H14 H H 0 31.024 -4.912 35.172 -IC4 H15 H15 H H 0 27.936 -3.130 34.650 -IC4 H16 H16 H H 0 28.803 -3.739 35.832 -IC4 H17 H17 H H 0 28.009 -4.704 34.848 +IC4 CU1 CU1 CU CU 2.00 31.294 -2.071 30.624 +IC4 C1 C1 C CR6 0 31.558 1.585 28.894 +IC4 C2 C2 C CR6 0 31.106 0.598 29.797 +IC4 C3 C3 C CR6 0 30.701 0.952 31.104 +IC4 C4 C4 C CR16 0 30.778 2.306 31.474 +IC4 C5 C5 C CR16 0 31.197 3.267 30.581 +IC4 C6 C6 C CR16 0 31.550 2.913 29.296 +IC4 C7 C7 C C1 0 30.270 -0.013 32.107 +IC4 N8 N8 N N 1 30.450 -1.272 31.978 +IC4 N9 N9 N N 0 29.963 -2.043 33.030 +IC4 C10 C10 C C 0 30.235 -3.310 33.104 +IC4 N11 N11 N NH0 0 29.670 -4.114 34.077 +IC4 S12 S12 S S1 -1 31.304 -3.803 31.898 +IC4 O13 O13 O OC -1 31.022 -0.596 29.478 +IC4 O14 O14 O O 0 31.892 1.285 27.590 +IC4 C15 C15 C CH3 0 32.420 0.022 27.161 +IC4 C16 C16 C CH3 0 29.878 -5.585 34.139 +IC4 C17 C17 C CH3 0 28.816 -3.581 35.174 +IC4 H1 H1 H H 0 30.529 2.559 32.347 +IC4 H2 H2 H H 0 31.233 4.169 30.842 +IC4 H3 H3 H H 0 31.849 3.576 28.697 +IC4 H4 H4 H H 0 29.838 0.305 32.879 +IC4 H9 H9 H H 0 33.033 -0.322 27.830 +IC4 H10 H10 H H 0 32.897 0.145 26.324 +IC4 H11 H11 H H 0 31.694 -0.607 27.023 +IC4 H12 H12 H H 0 30.318 -5.899 33.335 +IC4 H13 H13 H H 0 29.017 -6.036 34.223 +IC4 H14 H14 H H 0 30.431 -5.802 34.911 +IC4 H15 H15 H H 0 28.750 -2.615 35.114 +IC4 H16 H16 H H 0 29.203 -3.818 36.037 +IC4 H17 H17 H H 0 27.922 -3.964 35.108 loop_ _chem_comp_acedrg.comp_id @@ -98,9 +97,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IC4 O13 CU1 SING n 1.94 0.05 1.94 0.05 -IC4 CU1 S12 SING n 2.27 0.06 2.27 0.06 -IC4 CU1 N8 SING n 1.97 0.04 1.97 0.04 +IC4 O13 CU1 SINGLE n 1.92 0.05 1.92 0.05 +IC4 CU1 S12 SINGLE n 2.2 0.06 2.2 0.06 +IC4 CU1 N8 SINGLE n 1.95 0.11 1.95 0.11 IC4 O14 C15 SINGLE n 1.424 0.0142 1.424 0.0142 IC4 C1 O14 SINGLE n 1.367 0.0100 1.367 0.0100 IC4 C1 C6 DOUBLE y 1.386 0.0102 1.386 0.0102 @@ -139,59 +138,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IC4 CU1 O13 C2 109.47 5.0 -IC4 CU1 S12 C10 109.47 5.0 -IC4 O14 C1 C6 123.162 1.50 -IC4 O14 C1 C2 117.185 1.50 -IC4 C6 C1 C2 119.653 1.78 -IC4 C1 C2 O13 118.959 2.41 -IC4 C1 C2 C3 119.925 1.50 -IC4 O13 C2 C3 121.115 2.77 -IC4 C2 C3 C4 119.187 2.74 -IC4 C2 C3 C7 120.405 3.00 -IC4 C4 C3 C7 120.409 1.53 -IC4 C5 C4 C3 121.044 1.50 -IC4 C5 C4 H1 119.694 1.50 -IC4 C3 C4 H1 119.263 1.50 -IC4 C6 C5 C4 120.221 1.50 -IC4 C6 C5 H2 119.750 1.50 -IC4 C4 C5 H2 120.029 1.50 -IC4 C1 C6 C5 119.970 1.50 -IC4 C1 C6 H3 119.849 1.50 -IC4 C5 C6 H3 120.181 1.50 -IC4 C3 C7 N8 121.470 1.50 -IC4 C3 C7 H4 119.355 1.50 -IC4 N8 C7 H4 119.175 1.51 -IC4 C7 N8 N9 114.623 1.50 -IC4 N8 N9 C10 119.278 2.42 -IC4 S12 C10 N9 121.746 3.00 -IC4 S12 C10 N11 120.623 3.00 -IC4 N9 C10 N11 117.631 3.00 -IC4 C10 N11 C16 122.001 3.00 -IC4 C10 N11 C17 122.001 3.00 -IC4 C16 N11 C17 115.999 1.63 -IC4 C15 O14 C1 117.201 1.50 -IC4 O14 C15 H9 109.437 1.50 -IC4 O14 C15 H10 109.437 1.50 -IC4 O14 C15 H11 109.437 1.50 -IC4 H9 C15 H10 109.501 1.55 -IC4 H9 C15 H11 109.501 1.55 -IC4 H10 C15 H11 109.501 1.55 -IC4 N11 C16 H12 109.472 1.50 -IC4 N11 C16 H13 109.472 1.50 -IC4 N11 C16 H14 109.472 1.50 -IC4 H12 C16 H13 109.430 1.62 -IC4 H12 C16 H14 109.430 1.62 -IC4 H13 C16 H14 109.430 1.62 -IC4 N11 C17 H15 109.472 1.50 -IC4 N11 C17 H16 109.472 1.50 -IC4 N11 C17 H17 109.472 1.50 -IC4 H15 C17 H16 109.430 1.62 -IC4 H15 C17 H17 109.430 1.62 -IC4 H16 C17 H17 109.430 1.62 -IC4 O13 CU1 N8 90.0 5.0 -IC4 O13 CU1 S12 180.0 5.0 -IC4 N8 CU1 S12 90.0 5.0 +IC4 CU1 O13 C2 109.47 5.0 +IC4 CU1 S12 C10 109.47 5.0 +IC4 CU1 N8 C7 122.6885 5.0 +IC4 CU1 N8 N9 122.6885 5.0 +IC4 O14 C1 C6 123.162 1.50 +IC4 O14 C1 C2 117.185 1.50 +IC4 C6 C1 C2 119.653 1.78 +IC4 C1 C2 O13 118.959 2.41 +IC4 C1 C2 C3 119.925 1.50 +IC4 O13 C2 C3 121.115 2.77 +IC4 C2 C3 C4 119.187 2.74 +IC4 C2 C3 C7 120.405 3.00 +IC4 C4 C3 C7 120.409 1.53 +IC4 C5 C4 C3 121.044 1.50 +IC4 C5 C4 H1 119.694 1.50 +IC4 C3 C4 H1 119.263 1.50 +IC4 C6 C5 C4 120.221 1.50 +IC4 C6 C5 H2 119.750 1.50 +IC4 C4 C5 H2 120.029 1.50 +IC4 C1 C6 C5 119.970 1.50 +IC4 C1 C6 H3 119.849 1.50 +IC4 C5 C6 H3 120.181 1.50 +IC4 C3 C7 N8 121.470 1.50 +IC4 C3 C7 H4 119.355 1.50 +IC4 N8 C7 H4 119.175 1.51 +IC4 C7 N8 N9 114.623 1.50 +IC4 N8 N9 C10 119.278 2.42 +IC4 S12 C10 N9 121.746 3.00 +IC4 S12 C10 N11 120.623 3.00 +IC4 N9 C10 N11 117.631 3.00 +IC4 C10 N11 C16 122.001 3.00 +IC4 C10 N11 C17 122.001 3.00 +IC4 C16 N11 C17 115.999 1.63 +IC4 C15 O14 C1 117.201 1.50 +IC4 O14 C15 H9 109.437 1.50 +IC4 O14 C15 H10 109.437 1.50 +IC4 O14 C15 H11 109.437 1.50 +IC4 H9 C15 H10 109.501 1.55 +IC4 H9 C15 H11 109.501 1.55 +IC4 H10 C15 H11 109.501 1.55 +IC4 N11 C16 H12 109.472 1.50 +IC4 N11 C16 H13 109.472 1.50 +IC4 N11 C16 H14 109.472 1.50 +IC4 H12 C16 H13 109.430 1.62 +IC4 H12 C16 H14 109.430 1.62 +IC4 H13 C16 H14 109.430 1.62 +IC4 N11 C17 H15 109.472 1.50 +IC4 N11 C17 H16 109.472 1.50 +IC4 N11 C17 H17 109.472 1.50 +IC4 H15 C17 H16 109.430 1.62 +IC4 H15 C17 H17 109.430 1.62 +IC4 H16 C17 H17 109.430 1.62 +IC4 O13 CU1 S12 180.0 5.0 +IC4 O13 CU1 N8 90.0 5.0 +IC4 S12 CU1 N8 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -203,35 +204,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IC4 const_23 C6 C1 C2 C3 0.000 0.0 1 -IC4 const_26 O14 C1 C2 O13 0.000 0.0 1 -IC4 sp2_sp2_21 C6 C1 O14 C15 180.000 5.0 2 -IC4 const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 -IC4 const_sp2_sp2_4 O14 C1 C6 H3 0.000 0.0 1 -IC4 sp2_sp3_1 C10 N11 C16 H12 0.000 20.0 6 -IC4 sp2_sp3_7 C10 N11 C17 H15 0.000 20.0 6 -IC4 sp3_sp3_2 H9 C15 O14 C1 -60.000 20.0 3 -IC4 const_17 C1 C2 C3 C4 0.000 0.0 1 -IC4 const_20 O13 C2 C3 C7 0.000 0.0 1 -IC4 const_13 C2 C3 C4 C5 0.000 0.0 1 -IC4 const_16 C7 C3 C4 H1 0.000 0.0 1 -IC4 sp2_sp2_27 C2 C3 C7 N8 180.000 5.0 2 -IC4 sp2_sp2_30 C4 C3 C7 H4 180.000 5.0 2 -IC4 const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -IC4 const_12 H1 C4 C5 H2 0.000 0.0 1 -IC4 const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 -IC4 const_sp2_sp2_8 H2 C5 C6 H3 0.000 0.0 1 -IC4 sp2_sp2_31 C3 C7 N8 N9 180.000 5.0 2 -IC4 sp2_sp2_33 C7 N8 N9 C10 180.000 5.0 2 -IC4 sp2_sp2_34 S12 C10 N9 N8 180.000 5.0 2 -IC4 sp2_sp2_36 N9 C10 N11 C16 180.000 5.0 2 -IC4 sp2_sp2_39 S12 C10 N11 C17 180.000 5.0 2 +IC4 const_0 O14 C1 C2 O13 0.000 0.0 1 +IC4 sp2_sp2_1 C6 C1 O14 C15 180.000 5.0 2 +IC4 const_1 O14 C1 C6 C5 180.000 0.0 1 +IC4 sp2_sp3_1 C10 N11 C16 H12 0.000 20.0 6 +IC4 sp2_sp3_2 C10 N11 C17 H15 0.000 20.0 6 +IC4 sp2_sp3_3 H9 C15 O14 C1 -60.000 20.0 3 +IC4 const_2 O13 C2 C3 C7 0.000 0.0 1 +IC4 const_3 C7 C3 C4 C5 180.000 0.0 1 +IC4 sp2_sp2_2 C2 C3 C7 N8 180.000 5.0 2 +IC4 const_4 C3 C4 C5 C6 0.000 0.0 1 +IC4 const_5 C4 C5 C6 C1 0.000 0.0 1 +IC4 sp2_sp2_3 C3 C7 N8 N9 180.000 5.0 2 +IC4 sp2_sp2_4 C7 N8 N9 C10 180.000 5.0 2 +IC4 sp2_sp2_5 S12 C10 N9 N8 180.000 5.0 2 +IC4 sp2_sp2_6 S12 C10 N11 C16 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +IC4 plan-5 CU1 0.060 +IC4 plan-5 N8 0.060 +IC4 plan-5 C7 0.060 +IC4 plan-5 N9 0.060 IC4 plan-1 C1 0.020 IC4 plan-1 C2 0.020 IC4 plan-1 C3 0.020 @@ -274,14 +271,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -IC4 acedrg 290 "dictionary generator" -IC4 acedrg_database 12 "data source" -IC4 rdkit 2019.09.1 "Chemoinformatics tool" -IC4 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IC4 servalcat 0.4.62 'optimization tool' +IC4 acedrg 311 'dictionary generator' +IC4 'acedrg_database' 12 'data source' +IC4 rdkit 2019.09.1 'Chemoinformatics tool' +IC4 servalcat 0.4.93 'optimization tool' +IC4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/ICA.cif b/i/ICA.cif index 4f6d32ce49..77414be760 100644 --- a/i/ICA.cif +++ b/i/ICA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ICA ICA "ISOCITRATE CALCIUM COMPLEX" NON-POLYMER 17 13 . data_comp_ICA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,24 +20,24 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICA CA CA CA CA 1.00 -84.569 -68.287 0.919 -ICA C1 C1 C C 0 -83.682 -66.066 3.336 -ICA C2 C2 C CH1 0 -83.667 -65.428 1.961 -ICA C3 C3 C CH1 0 -82.910 -64.087 1.923 -ICA C4 C4 C CH2 0 -83.151 -63.269 0.649 -ICA C5 C5 C C 0 -82.638 -61.838 0.721 -ICA C6 C6 C C 0 -81.404 -64.267 2.190 -ICA O1 O1 O O 0 -84.655 -65.781 4.073 -ICA O2 O2 O OC -1 -82.733 -66.825 3.648 -ICA O3 O3 O O 0 -83.382 -60.971 1.224 -ICA O4 O4 O OC -1 -81.497 -61.599 0.272 -ICA O5 O5 O O 0 -80.958 -63.887 3.297 -ICA O6 O6 O OC -1 -80.665 -64.783 1.314 -ICA O7 O7 O OC -1 -83.161 -66.345 0.995 -ICA H2 H2 H H 0 -84.604 -65.269 1.696 -ICA H3 H3 H H 0 -83.239 -63.551 2.675 -ICA H41 H41 H H 0 -84.111 -63.242 0.462 -ICA H42 H42 H H 0 -82.714 -63.719 -0.102 +ICA CA CA CA CA 1.00 -84.316 -68.285 0.739 +ICA C1 C1 C C 0 -83.574 -66.018 3.360 +ICA C2 C2 C CH1 0 -83.510 -65.447 1.957 +ICA C3 C3 C CH1 0 -82.849 -64.056 1.899 +ICA C4 C4 C CH2 0 -83.040 -63.310 0.572 +ICA C5 C5 C C 0 -83.006 -61.795 0.707 +ICA C6 C6 C C 0 -81.361 -64.094 2.297 +ICA O1 O1 O O 0 -84.609 -65.763 4.020 +ICA O2 O2 O OC -1 -82.601 -66.697 3.768 +ICA O3 O3 O O 0 -84.090 -61.196 0.872 +ICA O4 O4 O OC -1 -81.898 -61.222 0.645 +ICA O5 O5 O O 0 -81.027 -63.530 3.365 +ICA O6 O6 O OC -1 -80.522 -64.676 1.563 +ICA O7 O7 O OC -1 -82.877 -66.367 1.072 +ICA H2 H2 H H 0 -84.435 -65.371 1.625 +ICA H3 H3 H H 0 -83.275 -63.514 2.598 +ICA H41 H41 H H 0 -83.900 -63.562 0.177 +ICA H42 H42 H H 0 -82.337 -63.583 -0.052 loop_ _chem_comp_tree.comp_id @@ -97,7 +96,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ICA O7 CA SING n 2.4 0.1 2.4 0.1 +ICA O7 CA SINGLE n 2.42 0.2 2.42 0.2 ICA C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 ICA C1 O1 DOUBLE n 1.253 0.0175 1.253 0.0175 ICA C1 O2 SINGLE n 1.253 0.0175 1.253 0.0175 @@ -161,11 +160,11 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ICA sp2_sp3_1 O1 C1 C2 C3 0.000 20.0 6 -ICA sp3_sp3_1 C1 C2 C3 C4 180.000 10.0 3 -ICA sp3_sp3_10 C2 C3 C4 C5 180.000 10.0 3 -ICA sp2_sp3_7 O5 C6 C3 C2 0.000 20.0 6 -ICA sp2_sp3_14 O3 C5 C4 C3 120.000 20.0 6 +ICA sp2_sp3_1 O1 C1 C2 C3 0.000 20.0 6 +ICA sp3_sp3_1 C1 C2 C3 C4 180.000 10.0 3 +ICA sp3_sp3_2 C2 C3 C4 C5 180.000 10.0 3 +ICA sp2_sp3_2 O5 C6 C3 C2 0.000 20.0 6 +ICA sp2_sp3_3 O3 C5 C4 C3 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -201,14 +200,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ICA acedrg 289 "dictionary generator" -ICA acedrg_database 12 "data source" -ICA rdkit 2019.09.1 "Chemoinformatics tool" -ICA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ICA servalcat 0.4.62 'optimization tool' +ICA acedrg 311 'dictionary generator' +ICA 'acedrg_database' 12 'data source' +ICA rdkit 2019.09.1 'Chemoinformatics tool' +ICA servalcat 0.4.93 'optimization tool' +ICA metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/ICE.cif b/i/ICE.cif index dcdef4b8b7..b9f15d0147 100644 --- a/i/ICE.cif +++ b/i/ICE.cif @@ -13,29 +13,30 @@ data_comp_ICE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICE FE1 FE FE 0.00 35.905 7.421 -11.859 -ICE MO1 MO MO 0.00 38.855 4.961 -7.059 -ICE FE2 FE FE 0.00 37.229 5.925 -10.711 -ICE FE3 FE FE 0.00 34.882 7.042 -9.841 -ICE FE4 FE FE 0.00 37.267 8.656 -10.477 -ICE FE5 FE FE 0.00 38.637 7.654 -8.057 -ICE FE6 FE FE 0.00 37.792 5.478 -9.739 -ICE FE7 FE FE 0.00 36.190 5.998 -7.404 -ICE CX C C -4.00 36.937 7.008 -9.059 -ICE S1A S S -2.00 38.170 7.346 -12.179 -ICE S1B S S -2.00 39.885 6.045 -9.130 -ICE S2A S S -2.00 35.169 5.317 -11.380 -ICE S3A S S -2.00 38.547 9.814 -8.918 -ICE S3B S S -2.00 36.857 3.996 -8.324 -ICE S4A S S -2.00 35.026 9.191 -10.681 -ICE S4B S S -2.00 37.708 7.064 -6.023 -ICE S5A S S -2.00 34.006 6.740 -7.707 +ICE FE1 FE1 FE FE 0.00 35.710 7.802 -11.846 +ICE MO1 MO1 MO MO 0.00 38.426 6.042 -5.397 +ICE FE2 FE2 FE FE 0.00 37.147 5.950 -11.126 +ICE FE3 FE3 FE FE 0.00 35.523 6.753 -9.617 +ICE FE4 FE4 FE FE 0.00 37.405 8.037 -10.062 +ICE FE5 FE5 FE FE 0.00 38.284 7.542 -7.917 +ICE FE6 FE6 FE FE 0.00 38.516 4.982 -8.121 +ICE FE7 FE7 FE FE 0.00 36.353 6.220 -7.465 +ICE CX CX C C -4.00 37.433 6.220 -9.131 +ICE S1A S1A S S -2.00 37.955 7.740 -12.224 +ICE S1B S1B S S -2.00 40.112 6.409 -7.263 +ICE S2A S2A S S -2.00 34.946 5.692 -11.516 +ICE S3A S3A S S -2.00 38.858 9.411 -9.030 +ICE S3B S3B S S -2.00 36.997 4.276 -6.537 +ICE S4A S4A S S -2.00 35.365 8.976 -9.926 +ICE S4B S4B S S -2.00 36.969 7.923 -6.131 +ICE S5A S5A S S -2.00 34.150 6.189 -7.925 loop_ _chem_comp_bond.comp_id @@ -52,25 +53,25 @@ ICE FE1 S4A SING 2.28 0.04 2.28 0.04 ICE FE2 CX SING 2.04 0.06 2.04 0.06 ICE FE2 S1A SING 2.25 0.01 2.25 0.01 ICE FE2 S2A SING 2.25 0.01 2.25 0.01 -ICE FE3 CX SING 2.0 0.13 2.0 0.13 -ICE FE3 S2A SING 2.33 0.04 2.33 0.04 -ICE FE3 S4A SING 2.33 0.04 2.33 0.04 -ICE FE3 S5A SING 2.33 0.04 2.33 0.04 -ICE FE4 CX SING 2.0 0.13 2.0 0.13 -ICE FE4 S1A SING 2.33 0.04 2.33 0.04 -ICE FE4 S3A SING 2.33 0.04 2.33 0.04 -ICE FE4 S4A SING 2.33 0.04 2.33 0.04 -ICE FE5 CX SING 2.0 0.13 2.0 0.13 -ICE FE5 S1B SING 2.33 0.04 2.33 0.04 -ICE FE5 S3A SING 2.33 0.04 2.33 0.04 -ICE FE5 S4B SING 2.33 0.04 2.33 0.04 +ICE FE3 CX SING 2.04 0.06 2.04 0.06 +ICE FE3 S2A SING 2.25 0.01 2.25 0.01 +ICE FE3 S4A SING 2.25 0.01 2.25 0.01 +ICE FE3 S5A SING 2.25 0.01 2.25 0.01 +ICE FE4 CX SING 2.04 0.06 2.04 0.06 +ICE FE4 S1A SING 2.25 0.01 2.25 0.01 +ICE FE4 S3A SING 2.25 0.01 2.25 0.01 +ICE FE4 S4A SING 2.25 0.01 2.25 0.01 +ICE FE5 CX SING 2.04 0.06 2.04 0.06 +ICE FE5 S1B SING 2.25 0.01 2.25 0.01 +ICE FE5 S3A SING 2.25 0.01 2.25 0.01 +ICE FE5 S4B SING 2.25 0.01 2.25 0.01 ICE FE6 CX SING 1.8 0.07 1.8 0.07 ICE FE6 S1B SING 2.27 0.09 2.27 0.09 ICE FE6 S3B SING 2.27 0.09 2.27 0.09 -ICE FE7 CX SING 2.0 0.13 2.0 0.13 -ICE FE7 S3B SING 2.33 0.04 2.33 0.04 -ICE FE7 S4B SING 2.33 0.04 2.33 0.04 -ICE FE7 S5A SING 2.33 0.04 2.33 0.04 +ICE FE7 CX SING 2.04 0.06 2.04 0.06 +ICE FE7 S3B SING 2.25 0.01 2.25 0.01 +ICE FE7 S4B SING 2.25 0.01 2.25 0.01 +ICE FE7 S5A SING 2.25 0.01 2.25 0.01 ICE MO1 S1B SING 2.42 0.1 2.42 0.1 ICE MO1 S3B SING 2.42 0.1 2.42 0.1 ICE MO1 S4B SING 2.42 0.1 2.42 0.1 @@ -80,11 +81,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ICE acedrg 302 'dictionary generator' +ICE acedrg 311 'dictionary generator' ICE 'acedrg_database' 12 'data source' ICE rdkit 2019.09.1 'Chemoinformatics tool' -ICE servalcat 0.4.92 'optimization tool' -ICE metalCoord 0.1.51 'metal coordination analysis' +ICE metalCoord 0.1.63 'metal coordination analysis' +ICE servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -93,39 +94,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICE S1A FE1 S2A 109.495 7.609 -ICE S1A FE1 S4A 109.495 7.609 -ICE S2A FE1 S4A 109.495 7.609 -ICE CX FE2 S1A 109.471 5.0 -ICE CX FE2 S2A 109.471 5.0 -ICE S1A FE2 S2A 109.471 5.0 -ICE CX FE3 S5A 90.0 5.0 -ICE CX FE3 S2A 90.0 5.0 -ICE CX FE3 S4A 90.0 5.0 -ICE S5A FE3 S2A 120.001 5.0 -ICE S5A FE3 S4A 120.001 5.0 -ICE S2A FE3 S4A 119.999 5.0 -ICE S3A FE4 CX 90.0 5.0 -ICE S3A FE4 S1A 120.001 5.0 -ICE S3A FE4 S4A 120.001 5.0 -ICE CX FE4 S1A 90.0 5.0 -ICE CX FE4 S4A 90.0 5.0 -ICE S1A FE4 S4A 119.999 5.0 -ICE S1B FE5 S3A 120.001 5.0 -ICE S1B FE5 CX 90.0 5.0 -ICE S1B FE5 S4B 119.999 5.0 -ICE S3A FE5 CX 90.0 5.0 -ICE S3A FE5 S4B 120.001 5.0 -ICE CX FE5 S4B 90.0 5.0 -ICE S3B FE6 S1B 120.001 5.0 -ICE S3B FE6 CX 90.0 5.0 -ICE S1B FE6 CX 90.0 5.0 -ICE S3B FE7 CX 90.0 5.0 -ICE S3B FE7 S4B 119.999 5.0 -ICE S3B FE7 S5A 120.001 5.0 -ICE CX FE7 S4B 90.0 5.0 -ICE CX FE7 S5A 90.0 5.0 -ICE S4B FE7 S5A 120.001 5.0 -ICE S3B MO1 S1B 90.0 5.0 -ICE S3B MO1 S4B 90.0 5.0 -ICE S1B MO1 S4B 90.0 5.0 +ICE S1A FE1 S2A 109.5 7.61 +ICE S1A FE1 S4A 109.5 7.61 +ICE S2A FE1 S4A 109.5 7.61 +ICE CX FE2 S1A 109.47 5.0 +ICE CX FE2 S2A 109.47 5.0 +ICE S1A FE2 S2A 109.47 5.0 +ICE CX FE3 S5A 109.47 5.0 +ICE CX FE3 S2A 109.47 5.0 +ICE CX FE3 S4A 109.47 5.0 +ICE S5A FE3 S2A 109.47 5.0 +ICE S5A FE3 S4A 109.47 5.0 +ICE S2A FE3 S4A 109.47 5.0 +ICE S3A FE4 CX 109.47 5.0 +ICE S3A FE4 S1A 109.47 5.0 +ICE S3A FE4 S4A 109.47 5.0 +ICE CX FE4 S1A 109.47 5.0 +ICE CX FE4 S4A 109.47 5.0 +ICE S1A FE4 S4A 109.47 5.0 +ICE S1B FE5 S3A 109.47 5.0 +ICE S1B FE5 CX 109.47 5.0 +ICE S1B FE5 S4B 109.47 5.0 +ICE S3A FE5 CX 109.47 5.0 +ICE S3A FE5 S4B 109.47 5.0 +ICE CX FE5 S4B 109.47 5.0 +ICE S3B FE6 S1B 120.0 5.0 +ICE S3B FE6 CX 90.0 5.0 +ICE S1B FE6 CX 90.0 5.0 +ICE S3B FE7 CX 109.47 5.0 +ICE S3B FE7 S4B 109.47 5.0 +ICE S3B FE7 S5A 109.47 5.0 +ICE CX FE7 S4B 109.47 5.0 +ICE CX FE7 S5A 109.47 5.0 +ICE S4B FE7 S5A 109.47 5.0 +ICE S3B MO1 S1B 90.0 5.0 +ICE S3B MO1 S4B 90.0 5.0 +ICE S1B MO1 S4B 90.0 5.0 diff --git a/i/ICG.cif b/i/ICG.cif index c277426464..69e8824510 100644 --- a/i/ICG.cif +++ b/i/ICG.cif @@ -13,30 +13,31 @@ data_comp_ICG loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICG FE1 FE FE 0.00 -12.220 7.453 62.246 -ICG MO1 MO MO 0.00 -15.225 5.605 56.368 -ICG FE2 FE FE 0.00 -13.537 5.938 61.240 -ICG FE3 FE FE 0.00 -11.307 6.957 60.238 -ICG FE4 FE FE 0.00 -13.722 8.566 60.966 -ICG FE5 FE FE 0.00 -15.059 7.752 58.310 -ICG FE6 FE FE 0.00 -14.549 5.327 59.226 -ICG FE7 FE FE 0.00 -12.649 6.147 57.585 -ICG CX C C -4.00 -13.452 6.818 59.573 -ICG S1A S S -2.00 -14.438 7.359 62.814 -ICG S1B S S -2.00 -16.597 6.028 58.465 -ICG S2A S S -2.00 -11.412 5.346 61.905 -ICG S3A S S -2.00 -15.263 9.662 59.616 -ICG S3B S S -2.00 -13.619 4.044 57.568 -ICG S4A S S -2.00 -11.489 9.168 60.895 -ICG S4B S S -2.00 -13.775 7.771 56.392 -ICG S5A S S -2.00 -10.416 6.433 58.157 -ICG SE2B SE SE -2.00 -14.901 3.911 61.186 +ICG FE1 FE1 FE FE 0.00 -12.124 7.572 62.361 +ICG MO1 MO1 MO MO 0.00 -15.132 5.770 56.207 +ICG FE2 FE2 FE FE 0.00 -13.535 5.934 61.320 +ICG FE3 FE3 FE FE 0.00 -11.685 6.931 60.115 +ICG FE4 FE4 FE FE 0.00 -13.675 8.269 60.694 +ICG FE5 FE5 FE FE 0.00 -14.762 7.594 58.478 +ICG FE6 FE6 FE FE 0.00 -14.620 5.276 59.110 +ICG FE7 FE7 FE FE 0.00 -12.787 6.266 57.903 +ICG CX CX C C -4.00 -13.569 6.595 59.672 +ICG S1A S1A S S -2.00 -14.380 7.608 62.727 +ICG S1B S1B S S -2.00 -16.552 6.252 58.241 +ICG S2A S2A S S -2.00 -11.282 5.526 61.826 +ICG S3A S3A S S -2.00 -15.140 9.537 59.550 +ICG S3B S3B S S -2.00 -13.513 4.208 57.357 +ICG S4A S4A S S -2.00 -11.579 9.088 60.747 +ICG S4B S4B S S -2.00 -13.686 7.788 56.512 +ICG S5A S5A S S -2.00 -10.567 6.460 58.219 +ICG SE2B SE2B SE SE -2.00 -14.943 3.916 61.140 loop_ _chem_comp_bond.comp_id @@ -57,37 +58,37 @@ ICG FE2 CX SING 1.88 0.08 1.88 0.08 ICG FE2 S1A SING 2.33 0.06 2.33 0.06 ICG FE2 S2A SING 2.33 0.06 2.33 0.06 ICG FE2 SE2B SING 2.45 0.05 2.45 0.05 -ICG FE3 CX SING 2.0 0.13 2.0 0.13 -ICG FE3 S2A SING 2.33 0.04 2.33 0.04 -ICG FE3 S4A SING 2.33 0.04 2.33 0.04 -ICG FE3 S5A SING 2.33 0.04 2.33 0.04 -ICG FE4 CX SING 2.0 0.13 2.0 0.13 -ICG FE4 S1A SING 2.33 0.04 2.33 0.04 -ICG FE4 S3A SING 2.33 0.04 2.33 0.04 -ICG FE4 S4A SING 2.33 0.04 2.33 0.04 -ICG FE5 CX SING 2.0 0.13 2.0 0.13 -ICG FE5 S1B SING 2.33 0.04 2.33 0.04 -ICG FE5 S3A SING 2.33 0.04 2.33 0.04 -ICG FE5 S4B SING 2.33 0.04 2.33 0.04 +ICG FE3 CX SING 2.04 0.06 2.04 0.06 +ICG FE3 S2A SING 2.25 0.01 2.25 0.01 +ICG FE3 S4A SING 2.25 0.01 2.25 0.01 +ICG FE3 S5A SING 2.25 0.01 2.25 0.01 +ICG FE4 CX SING 2.04 0.06 2.04 0.06 +ICG FE4 S1A SING 2.25 0.01 2.25 0.01 +ICG FE4 S3A SING 2.25 0.01 2.25 0.01 +ICG FE4 S4A SING 2.25 0.01 2.25 0.01 +ICG FE5 CX SING 2.04 0.06 2.04 0.06 +ICG FE5 S1B SING 2.25 0.01 2.25 0.01 +ICG FE5 S3A SING 2.25 0.01 2.25 0.01 +ICG FE5 S4B SING 2.25 0.01 2.25 0.01 ICG FE6 CX SING 1.88 0.08 1.88 0.08 ICG FE6 S1B SING 2.33 0.06 2.33 0.06 ICG FE6 S3B SING 2.33 0.06 2.33 0.06 ICG FE6 SE2B SING 2.45 0.05 2.45 0.05 -ICG FE7 CX SING 2.0 0.13 2.0 0.13 -ICG FE7 S3B SING 2.33 0.04 2.33 0.04 -ICG FE7 S4B SING 2.33 0.04 2.33 0.04 -ICG FE7 S5A SING 2.33 0.04 2.33 0.04 +ICG FE7 CX SING 2.04 0.06 2.04 0.06 +ICG FE7 S3B SING 2.25 0.01 2.25 0.01 +ICG FE7 S4B SING 2.25 0.01 2.25 0.01 +ICG FE7 S5A SING 2.25 0.01 2.25 0.01 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ICG acedrg 302 'dictionary generator' +ICG acedrg 311 'dictionary generator' ICG 'acedrg_database' 12 'data source' ICG rdkit 2019.09.1 'Chemoinformatics tool' -ICG servalcat 0.4.92 'optimization tool' -ICG metalCoord 0.1.51 'metal coordination analysis' +ICG metalCoord 0.1.63 'metal coordination analysis' +ICG servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -96,45 +97,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICG S1A FE1 S2A 109.495 7.609 -ICG S1A FE1 S4A 109.495 7.609 -ICG S2A FE1 S4A 109.495 7.609 -ICG S1A FE2 S2A 109.471 5.0 -ICG S1A FE2 SE2B 109.471 5.0 -ICG S1A FE2 CX 109.471 5.0 -ICG S2A FE2 SE2B 109.471 5.0 -ICG S2A FE2 CX 109.471 5.0 -ICG SE2B FE2 CX 109.471 5.0 -ICG S2A FE3 CX 90.0 5.0 -ICG S2A FE3 S4A 119.999 5.0 -ICG S2A FE3 S5A 120.001 5.0 -ICG CX FE3 S4A 90.0 5.0 -ICG CX FE3 S5A 90.0 5.0 -ICG S4A FE3 S5A 120.001 5.0 -ICG S3A FE4 S1A 120.001 5.0 -ICG S3A FE4 CX 90.0 5.0 -ICG S3A FE4 S4A 120.001 5.0 -ICG S1A FE4 CX 90.0 5.0 -ICG S1A FE4 S4A 119.999 5.0 -ICG CX FE4 S4A 90.0 5.0 -ICG S1B FE5 S3A 120.001 5.0 -ICG S1B FE5 S4B 119.999 5.0 -ICG S1B FE5 CX 90.0 5.0 -ICG S3A FE5 S4B 120.001 5.0 -ICG S3A FE5 CX 90.0 5.0 -ICG S4B FE5 CX 90.0 5.0 -ICG S1B FE6 SE2B 109.471 5.0 -ICG S1B FE6 CX 109.471 5.0 -ICG S1B FE6 S3B 109.471 5.0 -ICG SE2B FE6 CX 109.471 5.0 -ICG SE2B FE6 S3B 109.471 5.0 -ICG CX FE6 S3B 109.471 5.0 -ICG S4B FE7 CX 90.0 5.0 -ICG S4B FE7 S5A 120.001 5.0 -ICG S4B FE7 S3B 119.999 5.0 -ICG CX FE7 S5A 90.0 5.0 -ICG CX FE7 S3B 90.0 5.0 -ICG S5A FE7 S3B 120.001 5.0 -ICG S1B MO1 S4B 90.0 5.0 -ICG S1B MO1 S3B 90.0 5.0 -ICG S4B MO1 S3B 90.0 5.0 +ICG S1A FE1 S2A 109.5 7.61 +ICG S1A FE1 S4A 109.5 7.61 +ICG S2A FE1 S4A 109.5 7.61 +ICG S1A FE2 S2A 109.47 5.0 +ICG S1A FE2 SE2B 109.47 5.0 +ICG S1A FE2 CX 109.47 5.0 +ICG S2A FE2 SE2B 109.47 5.0 +ICG S2A FE2 CX 109.47 5.0 +ICG SE2B FE2 CX 109.47 5.0 +ICG S2A FE3 CX 109.47 5.0 +ICG S2A FE3 S4A 109.47 5.0 +ICG S2A FE3 S5A 109.47 5.0 +ICG CX FE3 S4A 109.47 5.0 +ICG CX FE3 S5A 109.47 5.0 +ICG S4A FE3 S5A 109.47 5.0 +ICG S3A FE4 S1A 109.47 5.0 +ICG S3A FE4 CX 109.47 5.0 +ICG S3A FE4 S4A 109.47 5.0 +ICG S1A FE4 CX 109.47 5.0 +ICG S1A FE4 S4A 109.47 5.0 +ICG CX FE4 S4A 109.47 5.0 +ICG S1B FE5 S3A 109.47 5.0 +ICG S1B FE5 S4B 109.47 5.0 +ICG S1B FE5 CX 109.47 5.0 +ICG S3A FE5 S4B 109.47 5.0 +ICG S3A FE5 CX 109.47 5.0 +ICG S4B FE5 CX 109.47 5.0 +ICG S1B FE6 SE2B 109.47 5.0 +ICG S1B FE6 CX 109.47 5.0 +ICG S1B FE6 S3B 109.47 5.0 +ICG SE2B FE6 CX 109.47 5.0 +ICG SE2B FE6 S3B 109.47 5.0 +ICG CX FE6 S3B 109.47 5.0 +ICG S4B FE7 CX 109.47 5.0 +ICG S4B FE7 S5A 109.47 5.0 +ICG S4B FE7 S3B 109.47 5.0 +ICG CX FE7 S5A 109.47 5.0 +ICG CX FE7 S3B 109.47 5.0 +ICG S5A FE7 S3B 109.47 5.0 +ICG S1B MO1 S4B 90.0 5.0 +ICG S1B MO1 S3B 90.0 5.0 +ICG S4B MO1 S3B 90.0 5.0 diff --git a/i/ICH.cif b/i/ICH.cif index b229854673..41246c4fe1 100644 --- a/i/ICH.cif +++ b/i/ICH.cif @@ -13,30 +13,31 @@ data_comp_ICH loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICH S1A S S -2.00 -28.808 -7.397 57.863 -ICH FE1 FE FE 0.00 -30.166 -7.464 56.016 -ICH FE3 FE FE 0.00 -29.605 -6.945 53.869 -ICH S4A S S -2.00 -29.913 -9.154 54.488 -ICH S2A S S -2.00 -30.577 -5.346 55.244 -ICH FE2 FE FE 0.00 -28.520 -5.953 56.090 -ICH CX C C -4.00 -27.559 -6.859 54.779 -ICH FE6 FE FE 0.00 -26.476 -5.343 55.092 -ICH FE4 FE FE 0.00 -28.217 -8.603 55.966 -ICH FE5 FE FE 0.00 -25.481 -7.722 54.641 -ICH SE3A SE SE -2.00 -26.078 -9.729 55.798 -ICH S1B S S -2.00 -24.384 -6.011 55.749 -ICH MO1 MO MO 0.00 -24.148 -5.552 53.248 -ICH S4B S S -2.00 -25.334 -7.629 52.331 -ICH FE7 FE FE 0.00 -27.018 -6.269 53.088 -ICH SE5A SE SE -2.00 -28.874 -6.360 51.511 -ICH S3B S S -2.00 -26.186 -4.113 53.158 -ICH SE2B SE SE -2.00 -27.393 -3.920 56.854 +ICH S1A S1A S S -2.00 -28.815 -7.523 57.793 +ICH FE1 FE1 FE FE 0.00 -30.319 -7.537 56.070 +ICH FE3 FE3 FE FE 0.00 -29.198 -6.938 54.077 +ICH S4A S4A S S -2.00 -29.863 -9.129 54.507 +ICH S2A S2A S S -2.00 -30.639 -5.463 55.162 +ICH FE2 FE2 FE FE 0.00 -28.558 -5.955 56.089 +ICH CX CX C C -4.00 -27.534 -6.712 54.785 +ICH FE6 FE6 FE FE 0.00 -26.395 -5.325 55.082 +ICH FE4 FE4 FE FE 0.00 -28.082 -8.198 55.687 +ICH FE5 FE5 FE FE 0.00 -25.923 -7.552 54.683 +ICH SE3A SE3A SE SE -2.00 -26.156 -9.719 55.816 +ICH S1B S1B S S -2.00 -24.328 -6.192 55.670 +ICH MO1 MO1 MO MO 0.00 -24.112 -5.703 53.202 +ICH S4B S4B S S -2.00 -25.354 -7.768 52.447 +ICH FE7 FE7 FE FE 0.00 -27.031 -6.301 53.086 +ICH SE5A SE5A SE SE -2.00 -29.030 -6.472 51.670 +ICH S3B S3B S S -2.00 -26.116 -4.172 53.092 +ICH SE2B SE2B SE SE -2.00 -27.380 -3.937 56.852 loop_ _chem_comp_bond.comp_id @@ -49,28 +50,28 @@ _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ICH S1A FE1 SING 2.28 0.04 2.28 0.04 ICH S1A FE2 SING 2.33 0.06 2.33 0.06 -ICH S1A FE4 SING 2.33 0.04 2.33 0.04 +ICH S1A FE4 SING 2.33 0.06 2.33 0.06 ICH FE1 S4A SING 2.27 0.04 2.27 0.04 ICH FE1 S2A SING 2.28 0.04 2.28 0.04 -ICH FE3 S4A SING 2.33 0.04 2.33 0.04 -ICH FE3 S2A SING 2.33 0.04 2.33 0.04 -ICH FE3 CX SING 2.0 0.13 2.0 0.13 -ICH FE3 SE5A SING 2.52 0.2 2.52 0.2 -ICH S4A FE4 SING 2.33 0.04 2.33 0.04 +ICH FE3 S4A SING 2.33 0.06 2.33 0.06 +ICH FE3 S2A SING 2.33 0.06 2.33 0.06 +ICH FE3 CX SING 1.88 0.08 1.88 0.08 +ICH FE3 SE5A SING 2.45 0.05 2.45 0.05 +ICH S4A FE4 SING 2.33 0.06 2.33 0.06 ICH S2A FE2 SING 2.33 0.06 2.33 0.06 ICH FE2 CX SING 1.88 0.08 1.88 0.08 ICH FE2 SE2B SING 2.45 0.05 2.45 0.05 ICH CX FE6 SING 1.88 0.08 1.88 0.08 -ICH CX FE4 SING 2.0 0.13 2.0 0.13 -ICH CX FE5 SING 2.0 0.13 2.0 0.13 +ICH CX FE4 SING 1.88 0.08 1.88 0.08 +ICH CX FE5 SING 1.88 0.08 1.88 0.08 ICH CX FE7 SING 1.88 0.08 1.88 0.08 ICH FE6 S1B SING 2.33 0.06 2.33 0.06 ICH FE6 S3B SING 2.33 0.06 2.33 0.06 ICH FE6 SE2B SING 2.45 0.05 2.45 0.05 -ICH FE4 SE3A SING 2.52 0.2 2.52 0.2 -ICH FE5 SE3A SING 2.52 0.2 2.52 0.2 -ICH FE5 S1B SING 2.33 0.04 2.33 0.04 -ICH FE5 S4B SING 2.33 0.04 2.33 0.04 +ICH FE4 SE3A SING 2.45 0.05 2.45 0.05 +ICH FE5 SE3A SING 2.45 0.05 2.45 0.05 +ICH FE5 S1B SING 2.33 0.06 2.33 0.06 +ICH FE5 S4B SING 2.33 0.06 2.33 0.06 ICH S1B MO1 SING 2.42 0.1 2.42 0.1 ICH MO1 S4B SING 2.42 0.1 2.42 0.1 ICH MO1 S3B SING 2.42 0.1 2.42 0.1 @@ -83,11 +84,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ICH acedrg 302 'dictionary generator' +ICH acedrg 311 'dictionary generator' ICH 'acedrg_database' 12 'data source' ICH rdkit 2019.09.1 'Chemoinformatics tool' -ICH servalcat 0.4.92 'optimization tool' -ICH metalCoord 0.1.51 'metal coordination analysis' +ICH metalCoord 0.1.63 'metal coordination analysis' +ICH servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -96,45 +97,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICH S1A FE1 S4A 109.495 7.609 -ICH S1A FE1 S2A 109.495 7.609 -ICH S4A FE1 S2A 109.495 7.609 -ICH SE2B FE2 S1A 109.471 5.0 -ICH SE2B FE2 S2A 109.471 5.0 -ICH SE2B FE2 CX 109.471 5.0 -ICH S1A FE2 S2A 109.471 5.0 -ICH S1A FE2 CX 109.471 5.0 -ICH S2A FE2 CX 109.471 5.0 -ICH S4A FE3 S2A 119.999 5.0 -ICH S4A FE3 CX 90.0 5.0 -ICH S4A FE3 SE5A 120.001 5.0 -ICH S2A FE3 CX 90.0 5.0 -ICH S2A FE3 SE5A 120.001 5.0 -ICH CX FE3 SE5A 90.0 5.0 -ICH S1A FE4 S4A 119.999 5.0 -ICH S1A FE4 CX 90.0 5.0 -ICH S1A FE4 SE3A 120.001 5.0 -ICH S4A FE4 CX 90.0 5.0 -ICH S4A FE4 SE3A 120.001 5.0 -ICH CX FE4 SE3A 90.0 5.0 -ICH CX FE5 S4B 90.0 5.0 -ICH CX FE5 SE3A 90.0 5.0 -ICH CX FE5 S1B 90.0 5.0 -ICH S4B FE5 SE3A 120.001 5.0 -ICH S4B FE5 S1B 119.999 5.0 -ICH SE3A FE5 S1B 120.001 5.0 -ICH CX FE6 S3B 109.471 5.0 -ICH CX FE6 S1B 109.471 5.0 -ICH CX FE6 SE2B 109.471 5.0 -ICH S3B FE6 S1B 109.471 5.0 -ICH S3B FE6 SE2B 109.471 5.0 -ICH S1B FE6 SE2B 109.471 5.0 -ICH S3B FE7 CX 109.471 5.0 -ICH S3B FE7 S4B 109.471 5.0 -ICH S3B FE7 SE5A 109.471 5.0 -ICH CX FE7 S4B 109.471 5.0 -ICH CX FE7 SE5A 109.471 5.0 -ICH S4B FE7 SE5A 109.471 5.0 -ICH S4B MO1 S3B 90.0 5.0 -ICH S4B MO1 S1B 90.0 5.0 -ICH S3B MO1 S1B 90.0 5.0 +ICH S1A FE1 S4A 109.5 7.61 +ICH S1A FE1 S2A 109.5 7.61 +ICH S4A FE1 S2A 109.5 7.61 +ICH SE2B FE2 S1A 109.47 5.0 +ICH SE2B FE2 S2A 109.47 5.0 +ICH SE2B FE2 CX 109.47 5.0 +ICH S1A FE2 S2A 109.47 5.0 +ICH S1A FE2 CX 109.47 5.0 +ICH S2A FE2 CX 109.47 5.0 +ICH S4A FE3 S2A 109.47 5.0 +ICH S4A FE3 CX 109.47 5.0 +ICH S4A FE3 SE5A 109.47 5.0 +ICH S2A FE3 CX 109.47 5.0 +ICH S2A FE3 SE5A 109.47 5.0 +ICH CX FE3 SE5A 109.47 5.0 +ICH S1A FE4 S4A 109.47 5.0 +ICH S1A FE4 CX 109.47 5.0 +ICH S1A FE4 SE3A 109.47 5.0 +ICH S4A FE4 CX 109.47 5.0 +ICH S4A FE4 SE3A 109.47 5.0 +ICH CX FE4 SE3A 109.47 5.0 +ICH CX FE5 S4B 109.47 5.0 +ICH CX FE5 SE3A 109.47 5.0 +ICH CX FE5 S1B 109.47 5.0 +ICH S4B FE5 SE3A 109.47 5.0 +ICH S4B FE5 S1B 109.47 5.0 +ICH SE3A FE5 S1B 109.47 5.0 +ICH CX FE6 S3B 109.47 5.0 +ICH CX FE6 S1B 109.47 5.0 +ICH CX FE6 SE2B 109.47 5.0 +ICH S3B FE6 S1B 109.47 5.0 +ICH S3B FE6 SE2B 109.47 5.0 +ICH S1B FE6 SE2B 109.47 5.0 +ICH S3B FE7 CX 109.47 5.0 +ICH S3B FE7 S4B 109.47 5.0 +ICH S3B FE7 SE5A 109.47 5.0 +ICH CX FE7 S4B 109.47 5.0 +ICH CX FE7 SE5A 109.47 5.0 +ICH S4B FE7 SE5A 109.47 5.0 +ICH S4B MO1 S3B 90.0 5.0 +ICH S4B MO1 S1B 90.0 5.0 +ICH S3B MO1 S1B 90.0 5.0 diff --git a/i/ICS.cif b/i/ICS.cif index ce3579923e..d37ff0da1a 100644 --- a/i/ICS.cif +++ b/i/ICS.cif @@ -13,30 +13,31 @@ data_comp_ICS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICS FE1 FE FE 0.00 35.965 7.448 -11.710 -ICS MO1 MO MO 0.00 38.656 5.526 -5.797 -ICS FE2 FE FE 0.00 37.267 5.680 -11.153 -ICS FE3 FE FE 0.00 34.883 6.970 -9.817 -ICS FE4 FE FE 0.00 37.364 8.608 -10.413 -ICS FE5 FE FE 0.00 38.568 7.683 -7.743 -ICS FE6 FE FE 0.00 38.174 5.215 -8.654 -ICS FE7 FE FE 0.00 36.152 6.088 -7.162 -ICS CX C C -4.00 37.017 6.783 -9.164 -ICS S1A S S -2.00 38.204 7.485 -12.251 -ICS S1B S S -2.00 40.122 5.967 -7.818 -ICS S2A S S -2.00 35.000 5.369 -11.481 -ICS S2B S S -2.00 38.606 3.913 -10.436 -ICS S3A S S -2.00 38.841 9.646 -8.951 -ICS S3B S S -2.00 37.118 3.983 -7.096 -ICS S4A S S -2.00 35.123 9.179 -10.461 -ICS S4B S S -2.00 37.208 7.688 -5.881 -ICS S5A S S -2.00 33.935 6.407 -7.772 +ICS FE1 FE1 FE FE 0.00 35.858 7.524 -11.971 +ICS MO1 MO1 MO MO 0.00 38.643 5.625 -5.730 +ICS FE2 FE2 FE FE 0.00 37.214 5.854 -10.909 +ICS FE3 FE3 FE FE 0.00 35.286 6.915 -9.727 +ICS FE4 FE4 FE FE 0.00 37.332 8.256 -10.233 +ICS FE5 FE5 FE FE 0.00 38.356 7.549 -7.925 +ICS FE6 FE6 FE FE 0.00 38.239 5.161 -8.598 +ICS FE7 FE7 FE FE 0.00 36.322 6.216 -7.423 +ICS CX CX C C -4.00 37.124 6.660 -9.139 +ICS S1A S1A S S -2.00 38.130 7.468 -12.184 +ICS S1B S1B S S -2.00 40.082 6.118 -7.730 +ICS S2A S2A S S -2.00 35.060 5.456 -11.426 +ICS S2B S2B S S -2.00 38.495 4.042 -10.534 +ICS S3A S3A S S -2.00 38.762 9.484 -9.001 +ICS S3B S3B S S -2.00 37.056 4.135 -6.982 +ICS S4A S4A S S -2.00 35.237 9.058 -10.414 +ICS S4B S4B S S -2.00 37.230 7.687 -5.982 +ICS S5A S5A S S -2.00 34.125 6.446 -7.856 loop_ _chem_comp_bond.comp_id @@ -50,30 +51,30 @@ _chem_comp_bond.value_dist_esd ICS FE1 S1A SING 2.28 0.04 2.28 0.04 ICS FE1 S2A SING 2.28 0.04 2.28 0.04 ICS FE1 S4A SING 2.27 0.04 2.27 0.04 -ICS FE2 CX SING 2.0 0.13 2.0 0.13 -ICS FE2 S1A SING 2.33 0.04 2.33 0.04 -ICS FE2 S2A SING 2.33 0.04 2.33 0.04 -ICS FE2 S2B SING 2.33 0.04 2.33 0.04 -ICS FE3 CX SING 2.0 0.13 2.0 0.13 -ICS FE3 S2A SING 2.33 0.04 2.33 0.04 -ICS FE3 S4A SING 2.33 0.04 2.33 0.04 -ICS FE3 S5A SING 2.33 0.04 2.33 0.04 -ICS FE4 CX SING 2.0 0.13 2.0 0.13 -ICS FE4 S1A SING 2.33 0.04 2.33 0.04 -ICS FE4 S3A SING 2.33 0.04 2.33 0.04 -ICS FE4 S4A SING 2.33 0.04 2.33 0.04 -ICS FE5 CX SING 2.0 0.13 2.0 0.13 -ICS FE5 S1B SING 2.33 0.04 2.33 0.04 -ICS FE5 S3A SING 2.33 0.04 2.33 0.04 -ICS FE5 S4B SING 2.33 0.04 2.33 0.04 +ICS FE2 CX SING 2.04 0.06 2.04 0.06 +ICS FE2 S1A SING 2.25 0.01 2.25 0.01 +ICS FE2 S2A SING 2.25 0.01 2.25 0.01 +ICS FE2 S2B SING 2.25 0.01 2.25 0.01 +ICS FE3 CX SING 2.04 0.06 2.04 0.06 +ICS FE3 S2A SING 2.25 0.01 2.25 0.01 +ICS FE3 S4A SING 2.25 0.01 2.25 0.01 +ICS FE3 S5A SING 2.25 0.01 2.25 0.01 +ICS FE4 CX SING 2.04 0.06 2.04 0.06 +ICS FE4 S1A SING 2.25 0.01 2.25 0.01 +ICS FE4 S3A SING 2.25 0.01 2.25 0.01 +ICS FE4 S4A SING 2.25 0.01 2.25 0.01 +ICS FE5 CX SING 2.04 0.06 2.04 0.06 +ICS FE5 S1B SING 2.25 0.01 2.25 0.01 +ICS FE5 S3A SING 2.25 0.01 2.25 0.01 +ICS FE5 S4B SING 2.25 0.01 2.25 0.01 ICS FE6 CX SING 2.04 0.06 2.04 0.06 ICS FE6 S1B SING 2.25 0.01 2.25 0.01 ICS FE6 S2B SING 2.25 0.01 2.25 0.01 ICS FE6 S3B SING 2.25 0.01 2.25 0.01 -ICS FE7 CX SING 2.0 0.13 2.0 0.13 -ICS FE7 S3B SING 2.33 0.04 2.33 0.04 -ICS FE7 S4B SING 2.33 0.04 2.33 0.04 -ICS FE7 S5A SING 2.33 0.04 2.33 0.04 +ICS FE7 CX SING 2.04 0.06 2.04 0.06 +ICS FE7 S3B SING 2.25 0.01 2.25 0.01 +ICS FE7 S4B SING 2.25 0.01 2.25 0.01 +ICS FE7 S5A SING 2.25 0.01 2.25 0.01 ICS MO1 S1B SING 2.42 0.1 2.42 0.1 ICS MO1 S3B SING 2.42 0.1 2.42 0.1 ICS MO1 S4B SING 2.42 0.1 2.42 0.1 @@ -83,11 +84,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ICS acedrg 302 'dictionary generator' +ICS acedrg 311 'dictionary generator' ICS 'acedrg_database' 12 'data source' ICS rdkit 2019.09.1 'Chemoinformatics tool' -ICS servalcat 0.4.92 'optimization tool' -ICS metalCoord 0.1.51 'metal coordination analysis' +ICS metalCoord 0.1.63 'metal coordination analysis' +ICS servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -96,45 +97,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICS S2A FE1 S4A 109.495 7.609 -ICS S2A FE1 S1A 109.495 7.609 -ICS S4A FE1 S1A 109.495 7.609 -ICS S2B FE2 S2A 120.001 5.0 -ICS S2B FE2 S1A 120.001 5.0 -ICS S2B FE2 CX 90.0 5.0 -ICS S2A FE2 S1A 119.999 5.0 -ICS S2A FE2 CX 90.0 5.0 -ICS S1A FE2 CX 90.0 5.0 -ICS S2A FE3 S4A 119.999 5.0 -ICS S2A FE3 S5A 120.001 5.0 -ICS S2A FE3 CX 90.0 5.0 -ICS S4A FE3 S5A 120.001 5.0 -ICS S4A FE3 CX 90.0 5.0 -ICS S5A FE3 CX 90.0 5.0 -ICS S4A FE4 S1A 119.999 5.0 -ICS S4A FE4 CX 90.0 5.0 -ICS S4A FE4 S3A 120.001 5.0 -ICS S1A FE4 CX 90.0 5.0 -ICS S1A FE4 S3A 120.001 5.0 -ICS CX FE4 S3A 90.0 5.0 -ICS CX FE5 S4B 90.0 5.0 -ICS CX FE5 S1B 90.0 5.0 -ICS CX FE5 S3A 90.0 5.0 -ICS S4B FE5 S1B 119.999 5.0 -ICS S4B FE5 S3A 120.001 5.0 -ICS S1B FE5 S3A 120.001 5.0 -ICS CX FE6 S3B 109.471 5.0 -ICS CX FE6 S1B 109.471 5.0 -ICS CX FE6 S2B 109.471 5.0 -ICS S3B FE6 S1B 109.471 5.0 -ICS S3B FE6 S2B 109.471 5.0 -ICS S1B FE6 S2B 109.471 5.0 -ICS S3B FE7 S5A 120.001 5.0 -ICS S3B FE7 CX 90.0 5.0 -ICS S3B FE7 S4B 119.999 5.0 -ICS S5A FE7 CX 90.0 5.0 -ICS S5A FE7 S4B 120.001 5.0 -ICS CX FE7 S4B 90.0 5.0 -ICS S4B MO1 S3B 90.0 5.0 -ICS S4B MO1 S1B 90.0 5.0 -ICS S3B MO1 S1B 90.0 5.0 +ICS S2A FE1 S4A 109.5 7.61 +ICS S2A FE1 S1A 109.5 7.61 +ICS S4A FE1 S1A 109.5 7.61 +ICS S2B FE2 S2A 109.47 5.0 +ICS S2B FE2 S1A 109.47 5.0 +ICS S2B FE2 CX 109.47 5.0 +ICS S2A FE2 S1A 109.47 5.0 +ICS S2A FE2 CX 109.47 5.0 +ICS S1A FE2 CX 109.47 5.0 +ICS S2A FE3 S4A 109.47 5.0 +ICS S2A FE3 S5A 109.47 5.0 +ICS S2A FE3 CX 109.47 5.0 +ICS S4A FE3 S5A 109.47 5.0 +ICS S4A FE3 CX 109.47 5.0 +ICS S5A FE3 CX 109.47 5.0 +ICS S4A FE4 S1A 109.47 5.0 +ICS S4A FE4 CX 109.47 5.0 +ICS S4A FE4 S3A 109.47 5.0 +ICS S1A FE4 CX 109.47 5.0 +ICS S1A FE4 S3A 109.47 5.0 +ICS CX FE4 S3A 109.47 5.0 +ICS CX FE5 S4B 109.47 5.0 +ICS CX FE5 S1B 109.47 5.0 +ICS CX FE5 S3A 109.47 5.0 +ICS S4B FE5 S1B 109.47 5.0 +ICS S4B FE5 S3A 109.47 5.0 +ICS S1B FE5 S3A 109.47 5.0 +ICS CX FE6 S3B 109.47 5.0 +ICS CX FE6 S1B 109.47 5.0 +ICS CX FE6 S2B 109.47 5.0 +ICS S3B FE6 S1B 109.47 5.0 +ICS S3B FE6 S2B 109.47 5.0 +ICS S1B FE6 S2B 109.47 5.0 +ICS S3B FE7 S5A 109.47 5.0 +ICS S3B FE7 CX 109.47 5.0 +ICS S3B FE7 S4B 109.47 5.0 +ICS S5A FE7 CX 109.47 5.0 +ICS S5A FE7 S4B 109.47 5.0 +ICS CX FE7 S4B 109.47 5.0 +ICS S4B MO1 S3B 90.0 5.0 +ICS S4B MO1 S1B 90.0 5.0 +ICS S3B MO1 S1B 90.0 5.0 diff --git a/i/ICZ.cif b/i/ICZ.cif index 27cce18fd6..c4e8cc242d 100644 --- a/i/ICZ.cif +++ b/i/ICZ.cif @@ -13,28 +13,29 @@ data_comp_ICZ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ICZ CX C C -4.00 33.560 124.605 117.340 -ICZ S1A S S -2.00 33.655 124.557 113.875 -ICZ S1B S S -2.00 32.886 121.288 117.298 -ICZ S2A S S -2.00 31.927 127.166 115.858 -ICZ S2B S S -2.00 30.568 123.729 115.738 -ICZ S3B S S -2.00 30.986 123.575 119.424 -ICZ S4A S S -2.00 35.833 126.696 116.090 -ICZ S4B S S -2.00 34.581 123.230 120.193 -ICZ FE1 FE FE 0.00 33.898 126.598 114.863 -ICZ FE2 FE FE 0.00 32.438 124.980 115.720 -ICZ FE3 FE FE 0.00 33.792 126.791 117.205 -ICZ FE4 FE FE 0.00 34.767 124.658 115.925 -ICZ FE5 FE FE 0.00 34.590 122.743 117.923 -ICZ FE6 FE FE 0.00 32.002 123.351 117.430 -ICZ FE7 FE FE 0.00 33.060 124.585 119.137 -ICZ MO1 MO MO 0.00 32.578 121.696 119.790 +ICZ CX CX C C -4.00 33.579 124.625 117.361 +ICZ S1A S1A S S -2.00 33.671 124.507 113.886 +ICZ S1B S1B S S -2.00 32.789 121.237 117.363 +ICZ S2A S2A S S -2.00 31.890 127.177 115.708 +ICZ S2B S2B S S -2.00 30.594 123.734 115.750 +ICZ S3B S3B S S -2.00 30.967 123.614 119.425 +ICZ S4A S4A S S -2.00 35.653 126.986 115.936 +ICZ S4B S4B S S -2.00 34.502 122.885 120.184 +ICZ FE1 FE1 FE FE 0.00 33.815 126.663 114.618 +ICZ FE2 FE2 FE FE 0.00 32.454 124.999 115.713 +ICZ FE3 FE3 FE FE 0.00 33.671 126.486 117.043 +ICZ FE4 FE4 FE FE 0.00 34.776 124.833 115.913 +ICZ FE5 FE5 FE FE 0.00 34.273 122.943 117.884 +ICZ FE6 FE6 FE FE 0.00 32.014 123.347 117.452 +ICZ FE7 FE7 FE FE 0.00 33.119 124.448 119.190 +ICZ MO1 MO1 MO MO 0.00 32.382 121.589 119.804 loop_ _chem_comp_bond.comp_id @@ -46,29 +47,29 @@ _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ICZ CX FE2 SING 2.04 0.06 2.04 0.06 -ICZ CX FE3 SING 2.0 0.13 2.0 0.13 +ICZ CX FE3 SING 1.88 0.08 1.88 0.08 ICZ CX FE4 SING 1.88 0.08 1.88 0.08 -ICZ CX FE5 SING 2.0 0.13 2.0 0.13 +ICZ CX FE5 SING 1.88 0.08 1.88 0.08 ICZ CX FE6 SING 2.04 0.06 2.04 0.06 ICZ CX FE7 SING 1.88 0.08 1.88 0.08 ICZ S1A FE1 SING 2.28 0.04 2.28 0.04 ICZ S1A FE2 SING 2.25 0.01 2.25 0.01 ICZ S1A FE4 SING 2.33 0.06 2.33 0.06 -ICZ S1B FE5 SING 2.33 0.04 2.33 0.04 +ICZ S1B FE5 SING 2.33 0.06 2.33 0.06 ICZ S1B FE6 SING 2.25 0.01 2.25 0.01 ICZ S1B MO1 SING 2.42 0.1 2.42 0.1 ICZ S2A FE1 SING 2.27 0.04 2.27 0.04 ICZ S2A FE2 SING 2.25 0.01 2.25 0.01 -ICZ S2A FE3 SING 2.33 0.04 2.33 0.04 +ICZ S2A FE3 SING 2.33 0.06 2.33 0.06 ICZ S2B FE2 SING 2.25 0.01 2.25 0.01 ICZ S2B FE6 SING 2.25 0.01 2.25 0.01 ICZ S3B FE6 SING 2.25 0.01 2.25 0.01 ICZ S3B FE7 SING 2.33 0.06 2.33 0.06 ICZ S3B MO1 SING 2.42 0.1 2.42 0.1 ICZ S4A FE1 SING 2.28 0.04 2.28 0.04 -ICZ S4A FE3 SING 2.33 0.04 2.33 0.04 +ICZ S4A FE3 SING 2.33 0.06 2.33 0.06 ICZ S4A FE4 SING 2.33 0.06 2.33 0.06 -ICZ S4B FE5 SING 2.33 0.04 2.33 0.04 +ICZ S4B FE5 SING 2.33 0.06 2.33 0.06 ICZ S4B FE7 SING 2.33 0.06 2.33 0.06 ICZ S4B MO1 SING 2.42 0.1 2.42 0.1 @@ -77,11 +78,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ICZ acedrg 302 'dictionary generator' +ICZ acedrg 311 'dictionary generator' ICZ 'acedrg_database' 12 'data source' ICZ rdkit 2019.09.1 'Chemoinformatics tool' -ICZ servalcat 0.4.92 'optimization tool' -ICZ metalCoord 0.1.51 'metal coordination analysis' +ICZ metalCoord 0.1.63 'metal coordination analysis' +ICZ servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -90,33 +91,33 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ICZ S1A FE1 S2A 109.495 7.609 -ICZ S1A FE1 S4A 109.495 7.609 -ICZ S2A FE1 S4A 109.495 7.609 -ICZ S2B FE2 S1A 109.471 5.0 -ICZ S2B FE2 S2A 109.471 5.0 -ICZ S2B FE2 CX 109.471 5.0 -ICZ S1A FE2 S2A 109.471 5.0 -ICZ S1A FE2 CX 109.471 5.0 -ICZ S2A FE2 CX 109.471 5.0 -ICZ S2A FE3 S4A 119.999 5.0 -ICZ S2A FE3 CX 90.0 5.0 -ICZ S4A FE3 CX 90.0 5.0 -ICZ S1A FE4 S4A 109.471 5.0 -ICZ S1A FE4 CX 109.471 5.0 -ICZ S4A FE4 CX 109.471 5.0 -ICZ S1B FE5 CX 90.0 5.0 -ICZ S1B FE5 S4B 119.999 5.0 -ICZ CX FE5 S4B 90.0 5.0 -ICZ S2B FE6 S1B 109.471 5.0 -ICZ S2B FE6 S3B 109.471 5.0 -ICZ S2B FE6 CX 109.471 5.0 -ICZ S1B FE6 S3B 109.471 5.0 -ICZ S1B FE6 CX 109.471 5.0 -ICZ S3B FE6 CX 109.471 5.0 -ICZ S3B FE7 CX 109.471 5.0 -ICZ S3B FE7 S4B 109.471 5.0 -ICZ CX FE7 S4B 109.471 5.0 -ICZ S1B MO1 S3B 90.0 5.0 -ICZ S1B MO1 S4B 90.0 5.0 -ICZ S3B MO1 S4B 90.0 5.0 +ICZ S1A FE1 S2A 109.5 7.61 +ICZ S1A FE1 S4A 109.5 7.61 +ICZ S2A FE1 S4A 109.5 7.61 +ICZ S2B FE2 S1A 109.47 5.0 +ICZ S2B FE2 S2A 109.47 5.0 +ICZ S2B FE2 CX 109.47 5.0 +ICZ S1A FE2 S2A 109.47 5.0 +ICZ S1A FE2 CX 109.47 5.0 +ICZ S2A FE2 CX 109.47 5.0 +ICZ S2A FE3 S4A 109.47 5.0 +ICZ S2A FE3 CX 109.47 5.0 +ICZ S4A FE3 CX 109.47 5.0 +ICZ S1A FE4 S4A 109.47 5.0 +ICZ S1A FE4 CX 109.47 5.0 +ICZ S4A FE4 CX 109.47 5.0 +ICZ S1B FE5 CX 109.47 5.0 +ICZ S1B FE5 S4B 109.47 5.0 +ICZ CX FE5 S4B 109.47 5.0 +ICZ S2B FE6 S1B 109.47 5.0 +ICZ S2B FE6 S3B 109.47 5.0 +ICZ S2B FE6 CX 109.47 5.0 +ICZ S1B FE6 S3B 109.47 5.0 +ICZ S1B FE6 CX 109.47 5.0 +ICZ S3B FE6 CX 109.47 5.0 +ICZ S3B FE7 CX 109.47 5.0 +ICZ S3B FE7 S4B 109.47 5.0 +ICZ CX FE7 S4B 109.47 5.0 +ICZ S1B MO1 S3B 90.0 5.0 +ICZ S1B MO1 S4B 90.0 5.0 +ICZ S3B MO1 S4B 90.0 5.0 diff --git a/i/IHW.cif b/i/IHW.cif new file mode 100644 index 0000000000..3880b85775 --- /dev/null +++ b/i/IHW.cif @@ -0,0 +1,463 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IHW IHW "tungstate cluster" NON-POLYMER 58 0 . + +data_comp_IHW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IHW W3 W3 W W 0.00 116.084 119.154 159.928 +IHW W4 W4 W W 0.00 113.503 118.299 159.655 +IHW W5 W5 W W 0.00 116.140 119.525 156.535 +IHW W6 W6 W W 0.00 113.759 118.249 156.265 +IHW W7 W7 W W 0.00 116.242 116.354 161.974 +IHW W8 W8 W W 0.00 114.831 116.447 153.693 +IHW O31 O31 O O -1 118.632 118.461 161.648 +IHW O32 O32 O O -2.00 116.018 119.814 158.284 +IHW O33 O33 O O -1 116.632 120.566 160.783 +IHW O34 O34 O O -2.00 114.426 119.679 160.192 +IHW O35 O35 O O -2.00 115.140 117.827 159.386 +IHW O36 O36 O O -2.00 116.647 117.834 161.014 +IHW O41 O41 O O -1 111.888 118.944 159.676 +IHW O42 O42 O O -2.00 113.317 116.582 156.548 +IHW O43 O43 O O -2.00 113.386 118.562 157.937 +IHW O44 O44 O O -1 113.169 118.074 161.339 +IHW O51 O51 O O -2.00 116.548 119.050 154.892 +IHW O52 O52 O O -1 116.633 121.164 156.225 +IHW O54 O54 O O -2.00 114.473 119.840 156.102 +IHW O55 O55 O O -2.00 115.416 117.964 156.673 +IHW O61 O61 O O -2.00 114.022 117.673 154.638 +IHW O63 O63 O O -1 112.168 118.790 155.814 +IHW O71 O71 O O -1 116.004 114.947 162.969 +IHW O81 O81 O O -2.00 115.700 117.712 152.856 +IHW W32 W32 W W 0.00 118.664 115.217 160.021 +IHW W42 W42 W W 0.00 118.835 117.884 160.028 +IHW W52 W52 W W 0.00 118.915 115.015 156.650 +IHW W62 W62 W W 0.00 119.001 117.702 156.591 +IHW W82 W82 W W 0.00 117.161 117.799 153.815 +IHW O312 O312 O O -1 119.725 114.025 160.714 +IHW O322 O322 O O -2.00 119.211 114.927 158.378 +IHW O332 O332 O O -2.00 117.547 113.903 159.781 +IHW O342 O342 O O -2.00 119.799 116.483 160.437 +IHW O352 O352 O O -2.00 117.682 116.626 159.809 +IHW O362 O362 O O -2.00 117.624 115.446 161.397 +IHW O412 O412 O O -1 120.210 118.949 160.062 +IHW O422 O422 O O -2.00 117.746 119.096 159.494 +IHW O432 O432 O O -2.00 119.229 117.825 158.323 +IHW O512 O512 O O -2.00 118.419 114.929 154.973 +IHW O522 O522 O O -1 120.117 113.789 156.369 +IHW O542 O542 O O -2.00 120.046 116.318 156.363 +IHW O552 O552 O O -2.00 117.914 116.399 156.941 +IHW O612 O612 O O -2.00 118.524 117.805 154.912 +IHW O632 O632 O O -2.00 117.776 118.939 156.654 +IHW O712 O712 O O -1 115.223 117.188 163.107 +IHW O812 O812 O O -2.00 115.646 115.139 152.869 +IHW W33 W33 W W 0.00 113.850 114.998 159.821 +IHW W43 W43 W W 0.00 115.877 113.433 159.869 +IHW W53 W53 W W 0.00 113.626 114.867 156.423 +IHW W63 W63 W W 0.00 115.952 113.403 156.459 +IHW W83 W83 W W 0.00 117.116 115.078 153.810 +IHW O313 O313 O O -1 112.344 114.750 160.656 +IHW O323 O323 O O -2.00 113.346 114.680 158.159 +IHW O333 O333 O O -2.00 113.206 116.592 159.507 +IHW O343 O343 O O -2.00 114.154 113.297 160.078 +IHW O353 O353 O O -2.00 115.482 115.004 159.294 +IHW O363 O363 O O -2.00 114.870 115.586 161.143 +IHW O413 O413 O O -1 116.164 111.792 160.371 +IHW O423 O423 O O -2.00 117.593 113.887 156.803 +IHW O433 O433 O O -2.00 115.827 113.020 158.166 +IHW O443 O443 O O -2.00 115.938 114.121 161.469 +IHW O513 O513 O O -2.00 113.949 115.372 154.772 +IHW O523 O523 O O -1 111.980 114.458 156.033 +IHW O543 O543 O O -2.00 114.230 113.240 156.166 +IHW O553 O553 O O -2.00 115.330 115.006 156.640 +IHW O613 O613 O O -2.00 116.407 113.840 154.826 +IHW O633 O633 O O -1 116.321 111.740 156.107 +IHW O634 O634 O O -1 120.301 118.827 156.321 +IHW O713 O713 O O -1 117.283 116.667 163.334 +IHW O813 O813 O O -1 113.535 116.449 152.532 +IHW O903 O903 O O -2.00 117.865 116.429 152.984 +IHW O913 O913 O O -2.00 116.349 116.451 154.539 +IHW O923 O923 O O -1 117.841 113.899 152.756 +IHW O933 O933 O O -1 117.911 118.961 152.758 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IHW W3 O32 SING 1.74 0.03 1.74 0.03 +IHW W3 O33 SING 1.74 0.03 1.74 0.03 +IHW W3 O34 SING 1.74 0.03 1.74 0.03 +IHW W3 O35 SING 1.74 0.03 1.74 0.03 +IHW W3 O36 SING 1.74 0.03 1.74 0.03 +IHW W3 O422 SING 1.74 0.03 1.74 0.03 +IHW W4 O34 SING 1.74 0.03 1.74 0.03 +IHW W4 O35 SING 1.74 0.03 1.74 0.03 +IHW W4 O41 SING 1.74 0.03 1.74 0.03 +IHW W4 O43 SING 1.74 0.03 1.74 0.03 +IHW W4 O44 SING 1.74 0.03 1.74 0.03 +IHW W4 O333 SING 1.74 0.03 1.74 0.03 +IHW W5 O32 SING 1.74 0.03 1.74 0.03 +IHW W5 O51 SING 1.74 0.03 1.74 0.03 +IHW W5 O52 SING 1.74 0.03 1.74 0.03 +IHW W5 O54 SING 1.74 0.03 1.74 0.03 +IHW W5 O55 SING 1.74 0.03 1.74 0.03 +IHW W5 O632 SING 1.74 0.03 1.74 0.03 +IHW W6 O42 SING 1.74 0.03 1.74 0.03 +IHW W6 O43 SING 1.74 0.03 1.74 0.03 +IHW W6 O54 SING 1.74 0.03 1.74 0.03 +IHW W6 O55 SING 1.74 0.03 1.74 0.03 +IHW W6 O61 SING 1.74 0.03 1.74 0.03 +IHW W6 O63 SING 1.74 0.03 1.74 0.03 +IHW W7 O36 SING 1.74 0.03 1.74 0.03 +IHW W7 O71 SING 1.74 0.03 1.74 0.03 +IHW W7 O362 SING 1.74 0.03 1.74 0.03 +IHW W7 O712 SING 1.74 0.03 1.74 0.03 +IHW W7 O363 SING 1.74 0.03 1.74 0.03 +IHW W7 O443 SING 2.300 0.04 2.300 0.04 +IHW W7 O713 SING 1.74 0.03 1.74 0.03 +IHW W8 O61 SING 1.74 0.03 1.74 0.03 +IHW W8 O81 SING 1.74 0.03 1.74 0.03 +IHW W8 O812 SING 1.74 0.03 1.74 0.03 +IHW W8 O513 SING 1.74 0.03 1.74 0.03 +IHW W8 O813 SING 1.74 0.03 1.74 0.03 +IHW W8 O913 SING 1.74 0.03 1.74 0.03 +IHW O31 W42 SING 1.74 0.03 1.74 0.03 +IHW O36 W42 SING 2.300 0.04 2.300 0.04 +IHW O42 W53 SING 1.74 0.03 1.74 0.03 +IHW O51 W82 SING 1.74 0.03 1.74 0.03 +IHW O81 W82 SING 1.74 0.03 1.74 0.03 +IHW W32 O312 SING 1.74 0.03 1.74 0.03 +IHW W32 O322 SING 1.74 0.03 1.74 0.03 +IHW W32 O332 SING 1.74 0.03 1.74 0.03 +IHW W32 O342 SING 1.74 0.03 1.74 0.03 +IHW W32 O352 SING 1.74 0.03 1.74 0.03 +IHW W32 O362 SING 1.74 0.03 1.74 0.03 +IHW W42 O342 SING 1.74 0.03 1.74 0.03 +IHW W42 O352 SING 1.74 0.03 1.74 0.03 +IHW W42 O412 SING 1.74 0.03 1.74 0.03 +IHW W42 O422 SING 1.74 0.03 1.74 0.03 +IHW W42 O432 SING 1.74 0.03 1.74 0.03 +IHW W52 O322 SING 1.74 0.03 1.74 0.03 +IHW W52 O512 SING 1.74 0.03 1.74 0.03 +IHW W52 O522 SING 1.74 0.03 1.74 0.03 +IHW W52 O542 SING 1.74 0.03 1.74 0.03 +IHW W52 O552 SING 1.74 0.03 1.74 0.03 +IHW W52 O423 SING 1.74 0.03 1.74 0.03 +IHW W62 O432 SING 1.74 0.03 1.74 0.03 +IHW W62 O542 SING 1.74 0.03 1.74 0.03 +IHW W62 O552 SING 1.74 0.03 1.74 0.03 +IHW W62 O612 SING 1.74 0.03 1.74 0.03 +IHW W62 O632 SING 1.74 0.03 1.74 0.03 +IHW W62 O634 SING 1.74 0.03 1.74 0.03 +IHW W82 O612 SING 1.74 0.03 1.74 0.03 +IHW W82 O903 SING 1.74 0.03 1.74 0.03 +IHW W82 O913 SING 1.74 0.03 1.74 0.03 +IHW W82 O933 SING 1.74 0.03 1.74 0.03 +IHW O332 W43 SING 1.74 0.03 1.74 0.03 +IHW O512 W83 SING 1.74 0.03 1.74 0.03 +IHW O812 W83 SING 1.74 0.03 1.74 0.03 +IHW W33 O313 SING 1.74 0.03 1.74 0.03 +IHW W33 O323 SING 1.74 0.03 1.74 0.03 +IHW W33 O333 SING 1.74 0.03 1.74 0.03 +IHW W33 O343 SING 1.74 0.03 1.74 0.03 +IHW W33 O353 SING 1.74 0.03 1.74 0.03 +IHW W33 O363 SING 1.74 0.03 1.74 0.03 +IHW W43 O343 SING 1.74 0.03 1.74 0.03 +IHW W43 O353 SING 1.74 0.03 1.74 0.03 +IHW W43 O413 SING 1.74 0.03 1.74 0.03 +IHW W43 O433 SING 1.74 0.03 1.74 0.03 +IHW W43 O443 SING 1.74 0.03 1.74 0.03 +IHW W53 O323 SING 1.74 0.03 1.74 0.03 +IHW W53 O513 SING 1.74 0.03 1.74 0.03 +IHW W53 O523 SING 1.74 0.03 1.74 0.03 +IHW W53 O543 SING 1.74 0.03 1.74 0.03 +IHW W53 O553 SING 1.74 0.03 1.74 0.03 +IHW W63 O423 SING 1.74 0.03 1.74 0.03 +IHW W63 O433 SING 1.74 0.03 1.74 0.03 +IHW W63 O543 SING 1.74 0.03 1.74 0.03 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7.0 +IHW O33 W3 O35 168.94 8.32 +IHW O33 W3 O36 89.68 7.0 +IHW O33 W3 O422 89.68 7.0 +IHW O34 W3 O35 89.68 7.0 +IHW O34 W3 O36 89.68 7.0 +IHW O34 W3 O422 168.32 7.43 +IHW O35 W3 O36 89.68 7.0 +IHW O35 W3 O422 89.68 7.0 +IHW O36 W3 O422 89.68 7.0 +IHW O312 W32 O322 89.68 7.0 +IHW O312 W32 O332 89.68 7.0 +IHW O312 W32 O342 89.68 7.0 +IHW O312 W32 O352 168.94 8.32 +IHW O312 W32 O362 89.68 7.0 +IHW O322 W32 O332 89.68 7.0 +IHW O322 W32 O342 89.68 7.0 +IHW O322 W32 O352 89.68 7.0 +IHW O322 W32 O362 168.94 8.32 +IHW O332 W32 O342 168.32 7.43 +IHW O332 W32 O352 89.68 7.0 +IHW O332 W32 O362 89.68 7.0 +IHW O342 W32 O352 89.68 7.0 +IHW O342 W32 O362 89.68 7.0 +IHW O352 W32 O362 89.68 7.0 +IHW O313 W33 O323 89.68 7.0 +IHW O313 W33 O333 89.68 7.0 +IHW O313 W33 O343 89.68 7.0 +IHW O313 W33 O353 168.94 8.32 +IHW O313 W33 O363 89.68 7.0 +IHW O323 W33 O333 89.68 7.0 +IHW O323 W33 O343 89.68 7.0 +IHW O323 W33 O353 89.68 7.0 +IHW O323 W33 O363 168.94 8.32 +IHW O333 W33 O343 168.32 7.43 +IHW O333 W33 O353 89.68 7.0 +IHW O333 W33 O363 89.68 7.0 +IHW O343 W33 O353 89.68 7.0 +IHW O343 W33 O363 89.68 7.0 +IHW O353 W33 O363 89.68 7.0 +IHW O34 W4 O35 89.68 7.0 +IHW O34 W4 O41 89.68 7.0 +IHW O34 W4 O43 89.68 7.0 +IHW O34 W4 O44 89.68 7.0 +IHW O34 W4 O333 168.94 8.32 +IHW O35 W4 O41 168.94 8.32 +IHW O35 W4 O43 89.68 7.0 +IHW O35 W4 O44 89.68 7.0 +IHW O35 W4 O333 89.68 7.0 +IHW O41 W4 O43 89.68 7.0 +IHW O41 W4 O44 89.68 7.0 +IHW O41 W4 O333 89.68 7.0 +IHW O43 W4 O44 168.32 7.43 +IHW O43 W4 O333 89.68 7.0 +IHW O44 W4 O333 89.68 7.0 +IHW O31 W42 O342 89.68 7.0 +IHW O31 W42 O352 89.68 7.0 +IHW O31 W42 O412 89.68 7.0 +IHW O31 W42 O422 89.68 7.0 +IHW O31 W42 O432 168.94 8.32 +IHW O342 W42 O352 89.68 7.0 +IHW O342 W42 O412 89.68 7.0 +IHW O342 W42 O422 168.94 8.32 +IHW O342 W42 O432 89.68 7.0 +IHW O352 W42 O412 168.32 7.43 +IHW O352 W42 O422 89.68 7.0 +IHW O352 W42 O432 89.68 7.0 +IHW O412 W42 O422 89.68 7.0 +IHW O412 W42 O432 89.68 7.0 +IHW O422 W42 O432 89.68 7.0 +IHW O332 W43 O343 168.94 8.32 +IHW O332 W43 O353 89.68 7.0 +IHW O332 W43 O413 89.68 7.0 +IHW O332 W43 O433 89.68 7.0 +IHW O332 W43 O443 89.68 7.0 +IHW O343 W43 O353 89.68 7.0 +IHW O343 W43 O413 89.68 7.0 +IHW O343 W43 O433 89.68 7.0 +IHW O343 W43 O443 89.68 7.0 +IHW O353 W43 O413 168.94 8.32 +IHW O353 W43 O433 89.68 7.0 +IHW O353 W43 O443 89.68 7.0 +IHW O413 W43 O433 89.68 7.0 +IHW O413 W43 O443 89.68 7.0 +IHW O433 W43 O443 168.32 7.43 +IHW O32 W5 O51 168.94 8.32 +IHW O32 W5 O52 89.68 7.0 +IHW O32 W5 O54 89.68 7.0 +IHW O32 W5 O55 89.68 7.0 +IHW O32 W5 O632 89.68 7.0 +IHW O51 W5 O52 89.68 7.0 +IHW O51 W5 O54 89.68 7.0 +IHW O51 W5 O55 89.68 7.0 +IHW O51 W5 O632 89.68 7.0 +IHW O52 W5 O54 89.68 7.0 +IHW O52 W5 O55 168.94 8.32 +IHW O52 W5 O632 89.68 7.0 +IHW O54 W5 O55 89.68 7.0 +IHW O54 W5 O632 168.32 7.43 +IHW O55 W5 O632 89.68 7.0 +IHW O322 W52 O512 168.94 8.32 +IHW O322 W52 O522 89.68 7.0 +IHW O322 W52 O542 89.68 7.0 +IHW O322 W52 O552 89.68 7.0 +IHW O322 W52 O423 89.68 7.0 +IHW O512 W52 O522 89.68 7.0 +IHW O512 W52 O542 89.68 7.0 +IHW O512 W52 O552 89.68 7.0 +IHW O512 W52 O423 89.68 7.0 +IHW O522 W52 O542 89.68 7.0 +IHW O522 W52 O552 168.94 8.32 +IHW O522 W52 O423 89.68 7.0 +IHW O542 W52 O552 89.68 7.0 +IHW O542 W52 O423 168.32 7.43 +IHW O552 W52 O423 89.68 7.0 +IHW O42 W53 O323 89.68 7.0 +IHW O42 W53 O513 89.68 7.0 +IHW O42 W53 O523 89.68 7.0 +IHW O42 W53 O543 168.94 8.32 +IHW O42 W53 O553 89.68 7.0 +IHW O323 W53 O513 168.94 8.32 +IHW O323 W53 O523 89.68 7.0 +IHW O323 W53 O543 89.68 7.0 +IHW O323 W53 O553 89.68 7.0 +IHW O513 W53 O523 89.68 7.0 +IHW O513 W53 O543 89.68 7.0 +IHW O513 W53 O553 89.68 7.0 +IHW O523 W53 O543 89.68 7.0 +IHW O523 W53 O553 168.32 7.43 +IHW O543 W53 O553 89.68 7.0 +IHW O42 W6 O43 89.68 7.0 +IHW O42 W6 O54 168.94 8.32 +IHW O42 W6 O55 89.68 7.0 +IHW O42 W6 O61 89.68 7.0 +IHW O42 W6 O63 89.68 7.0 +IHW O43 W6 O54 89.68 7.0 +IHW O43 W6 O55 89.68 7.0 +IHW O43 W6 O61 168.94 8.32 +IHW O43 W6 O63 89.68 7.0 +IHW O54 W6 O55 89.68 7.0 +IHW O54 W6 O61 89.68 7.0 +IHW O54 W6 O63 89.68 7.0 +IHW O55 W6 O61 89.68 7.0 +IHW O55 W6 O63 168.32 7.43 +IHW O61 W6 O63 89.68 7.0 +IHW O432 W62 O542 89.68 7.0 +IHW O432 W62 O552 89.68 7.0 +IHW O432 W62 O612 168.94 8.32 +IHW O432 W62 O632 89.68 7.0 +IHW O432 W62 O634 89.68 7.0 +IHW O542 W62 O552 89.68 7.0 +IHW O542 W62 O612 89.68 7.0 +IHW O542 W62 O632 168.94 8.32 +IHW O542 W62 O634 89.68 7.0 +IHW O552 W62 O612 89.68 7.0 +IHW O552 W62 O632 89.68 7.0 +IHW O552 W62 O634 168.32 7.43 +IHW O612 W62 O632 89.68 7.0 +IHW O612 W62 O634 89.68 7.0 +IHW O632 W62 O634 89.68 7.0 +IHW O423 W63 O433 89.68 7.0 +IHW O423 W63 O543 168.94 8.32 +IHW O423 W63 O553 89.68 7.0 +IHW O423 W63 O613 89.68 7.0 +IHW O423 W63 O633 89.68 7.0 +IHW O433 W63 O543 89.68 7.0 +IHW O433 W63 O553 89.68 7.0 +IHW O433 W63 O613 168.94 8.32 +IHW O433 W63 O633 89.68 7.0 +IHW O543 W63 O553 89.68 7.0 +IHW O543 W63 O613 89.68 7.0 +IHW O543 W63 O633 89.68 7.0 +IHW O553 W63 O613 89.68 7.0 +IHW O553 W63 O633 168.32 7.43 +IHW O613 W63 O633 89.68 7.0 +IHW O36 W7 O71 168.94 8.32 +IHW O36 W7 O362 89.68 7.0 +IHW O36 W7 O712 89.68 7.0 +IHW O36 W7 O363 89.68 7.0 +IHW O36 W7 O713 89.68 7.0 +IHW O71 W7 O362 89.68 7.0 +IHW O71 W7 O712 89.68 7.0 +IHW O71 W7 O363 89.68 7.0 +IHW O71 W7 O713 89.68 7.0 +IHW O362 W7 O712 168.94 8.32 +IHW O362 W7 O363 89.68 7.0 +IHW O362 W7 O713 89.68 7.0 +IHW O712 W7 O363 89.68 7.0 +IHW O712 W7 O713 89.68 7.0 +IHW O363 W7 O713 168.32 7.43 +IHW O61 W8 O81 89.68 7.0 +IHW O61 W8 O812 168.94 8.32 +IHW O61 W8 O513 89.68 7.0 +IHW O61 W8 O813 89.68 7.0 +IHW O61 W8 O913 89.68 7.0 +IHW O81 W8 O812 89.68 7.0 +IHW O81 W8 O513 168.94 8.32 +IHW O81 W8 O813 89.68 7.0 +IHW O81 W8 O913 89.68 7.0 +IHW O812 W8 O513 89.68 7.0 +IHW O812 W8 O813 89.68 7.0 +IHW O812 W8 O913 89.68 7.0 +IHW O513 W8 O813 89.68 7.0 +IHW O513 W8 O913 89.68 7.0 +IHW O813 W8 O913 168.32 7.43 +IHW O51 W82 O81 89.68 7.0 +IHW O51 W82 O612 89.68 7.0 +IHW O51 W82 O903 168.94 8.32 +IHW O51 W82 O913 89.68 7.0 +IHW O51 W82 O933 89.68 7.0 +IHW O81 W82 O612 168.94 8.32 +IHW O81 W82 O903 89.68 7.0 +IHW O81 W82 O913 89.68 7.0 +IHW O81 W82 O933 89.68 7.0 +IHW O612 W82 O903 89.68 7.0 +IHW O612 W82 O913 89.68 7.0 +IHW O612 W82 O933 89.68 7.0 +IHW O903 W82 O913 89.68 7.0 +IHW O903 W82 O933 89.68 7.0 +IHW O913 W82 O933 168.32 7.43 +IHW O512 W83 O812 168.94 8.32 +IHW O512 W83 O613 89.68 7.0 +IHW O512 W83 O903 89.68 7.0 +IHW O512 W83 O913 89.68 7.0 +IHW O512 W83 O923 89.68 7.0 +IHW O812 W83 O613 89.68 7.0 +IHW O812 W83 O903 89.68 7.0 +IHW O812 W83 O913 89.68 7.0 +IHW O812 W83 O923 89.68 7.0 +IHW O613 W83 O903 168.94 8.32 +IHW O613 W83 O913 89.68 7.0 +IHW O613 W83 O923 89.68 7.0 +IHW O903 W83 O913 89.68 7.0 +IHW O903 W83 O923 89.68 7.0 +IHW O913 W83 O923 168.32 7.43 diff --git a/i/IME.cif b/i/IME.cif index e9d21c9d99..bfbb567faa 100644 --- a/i/IME.cif +++ b/i/IME.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level IME IME "TETRA(IMIDAZOLE)DIAQUACOPPER (II)" NON-POLYMER 38 22 . data_comp_IME - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IME CU CU CU CU 4.00 -4.763 -15.334 6.473 -IME O1 O1 O OH2 0 -4.669 -13.359 6.777 -IME O2 O2 O OH2 0 -4.688 -17.334 6.496 -IME CG1 CG1 C CR15 0 -2.129 -14.631 3.310 -IME CDC CDC C CR15 0 -2.925 -14.264 4.323 -IME NDB NDB N NRD5 0 -2.180 -15.988 3.177 -IME CEB CEB C CR15 0 -3.028 -16.412 4.138 -IME NEC NEC N NRD5 -1 -3.509 -15.379 4.866 -IME CG2 CG2 C CR15 0 -8.068 -15.863 4.015 -IME CDM CDM C CR15 0 -7.412 -16.056 5.167 -IME NDL NDL N NRD5 0 -7.433 -14.887 3.302 -IME CEL CEL C CR15 0 -6.384 -14.512 4.064 -IME NEM NEM N NRD5 -1 -6.337 -15.211 5.219 -IME CG3 CG3 C CR15 0 -7.222 -15.936 9.788 -IME CDW CDW C CR15 0 -6.248 -16.276 8.935 -IME NDV NDV N NRD5 0 -7.696 -14.701 9.450 -IME CEV CEV C CR15 0 -6.975 -14.323 8.374 -IME NEW NEW N NRD5 -1 -6.071 -15.266 8.026 -IME CG4 CG4 C CR15 0 -1.197 -15.716 8.613 -IME CD6 CD6 C CR15 0 -1.964 -15.908 7.532 -IME ND5 ND5 N NRD5 0 -1.914 -15.027 9.549 -IME CE5 CE5 C CR15 0 -3.125 -14.820 8.991 -IME NE6 NE6 N NRD5 -1 -3.195 -15.348 7.749 -IME HO1 HO1 H H 0 -5.056 -12.939 6.131 -IME H15 H15 H H 0 -3.855 -13.076 6.818 -IME HO2 HO2 H H 0 -5.474 -17.686 6.512 -IME H16 H16 H H 0 -4.265 -17.620 7.191 -IME HG1 HG1 H H 0 -1.617 -14.049 2.776 -IME HD21 HD21 H H 0 -3.064 -13.380 4.614 -IME HE11 HE11 H H 0 -3.254 -17.312 4.281 -IME HG2 HG2 H H 0 -8.843 -16.324 3.741 -IME HD22 HD22 H H 0 -7.648 -16.677 5.834 -IME HE12 HE12 H H 0 -5.765 -13.848 3.822 -IME HG3 HG3 H H 0 -7.531 -16.462 10.506 -IME HD23 HD23 H H 0 -5.760 -17.081 8.956 -IME HE13 HE13 H H 0 -7.088 -13.506 7.923 -IME HG4 HG4 H H 0 -0.307 -16.008 8.713 -IME HD24 HD24 H H 0 -1.702 -16.359 6.748 -IME HE14 HE14 H H 0 -3.831 -14.364 9.412 +IME CU CU CU CU 4.00 -4.755 -15.347 6.451 +IME O1 O1 O OH2 0 -4.768 -12.844 6.447 +IME O2 O2 O OH2 0 -4.747 -17.841 6.467 +IME CG1 CG1 C CR15 0 -2.065 -14.670 3.245 +IME CDC CDC C CR15 0 -2.873 -14.253 4.230 +IME NDB NDB N NRD5 0 -2.070 -16.035 3.215 +IME CEB CEB C CR15 0 -2.902 -16.412 4.208 +IME NEC NEC N NRD5 -1 -3.415 -15.343 4.856 +IME CG2 CG2 C CR15 0 -8.135 -15.936 4.054 +IME CDM CDM C CR15 0 -7.361 -16.227 5.108 +IME NDL NDL N NRD5 0 -7.586 -14.882 3.377 +IME CEL CEL C CR15 0 -6.468 -14.562 4.063 +IME NEM NEM N NRD5 -1 -6.298 -15.369 5.132 +IME CG3 CG3 C CR15 0 -7.414 -16.020 9.693 +IME CDW CDW C CR15 0 -6.564 -16.435 8.745 +IME NDV NDV N NRD5 0 -7.520 -14.660 9.630 +IME CEV CEV C CR15 0 -6.708 -14.285 8.618 +IME NEW NEW N NRD5 -1 -6.103 -15.350 8.050 +IME CG4 CG4 C CR15 0 -1.290 -15.818 8.749 +IME CD6 CD6 C CR15 0 -2.106 -16.158 7.742 +IME ND5 ND5 N NRD5 0 -1.839 -14.767 9.430 +IME CE5 CE5 C CR15 0 -3.000 -14.498 8.795 +IME NE6 NE6 N NRD5 -1 -3.196 -15.333 7.752 +IME HO1 HO1 H H 0 -5.075 -12.557 5.693 +IME H15 H15 H H 0 -3.959 -12.552 6.524 +IME HO2 HO2 H H 0 -5.079 -18.135 5.726 +IME H16 H16 H H 0 -3.934 -18.126 6.516 +IME HG1 HG1 H H 0 -1.574 -14.112 2.667 +IME HD21 HD21 H H 0 -3.041 -13.355 4.456 +IME HE11 HE11 H H 0 -3.099 -17.305 4.422 +IME HG2 HG2 H H 0 -8.929 -16.383 3.816 +IME HD22 HD22 H H 0 -7.522 -16.914 5.733 +IME HE12 HE12 H H 0 -5.882 -13.866 3.825 +IME HG3 HG3 H H 0 -7.867 -16.575 10.305 +IME HD23 HD23 H H 0 -6.322 -17.330 8.582 +IME HE13 HE13 H H 0 -6.581 -13.395 8.345 +IME HG4 HG4 H H 0 -0.471 -16.234 8.956 +IME HD24 HD24 H H 0 -1.954 -16.853 7.124 +IME HE14 HE14 H H 0 -3.596 -13.816 9.047 loop_ _chem_comp_tree.comp_id @@ -162,12 +161,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IME CU O1 SING n 2.0 0.01 2.0 0.01 -IME CU O2 SING n 2.0 0.01 2.0 0.01 -IME CU NEC SING n 1.99 0.05 1.99 0.05 -IME CU NEM SING n 1.99 0.05 1.99 0.05 -IME CU NEW SING n 1.99 0.05 1.99 0.05 -IME CU NE6 SING n 1.99 0.05 1.99 0.05 +IME CU O1 SINGLE n 2.45 0.17 2.45 0.17 +IME CU O2 SINGLE n 2.45 0.17 2.45 0.17 +IME CU NEC SINGLE n 2.03 0.09 2.03 0.09 +IME CU NEM SINGLE n 2.03 0.09 2.03 0.09 +IME CU NEW SINGLE n 2.03 0.09 2.03 0.09 +IME CU NE6 SINGLE n 2.03 0.09 2.03 0.09 IME CG1 CDC DOUBLE y 1.345 0.0182 1.345 0.0182 IME CG1 NDB SINGLE y 1.369 0.0200 1.369 0.0200 IME CDC NEC SINGLE y 1.369 0.0200 1.369 0.0200 @@ -212,62 +211,79 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IME CU O1 HO1 109.47 5.0 -IME CU O1 H15 109.47 5.0 -IME CU O2 HO2 109.47 5.0 -IME CU O2 H16 109.47 5.0 -IME HO1 O1 H15 107.391 3.00 -IME HO2 O2 H16 107.391 3.00 -IME CDC CG1 NDB 110.142 3.00 -IME CDC CG1 HG1 125.351 1.50 -IME NDB CG1 HG1 124.507 2.79 -IME CG1 CDC NEC 110.142 3.00 -IME CG1 CDC HD21 125.351 1.50 -IME NEC CDC HD21 124.507 2.79 -IME CG1 NDB CEB 104.411 3.00 -IME NDB CEB NEC 110.895 1.58 -IME NDB CEB HE11 124.553 1.50 -IME NEC CEB HE11 124.553 1.50 -IME CDC NEC CEB 104.411 3.00 -IME CDM CG2 NDL 110.142 3.00 -IME CDM CG2 HG2 125.351 1.50 -IME NDL CG2 HG2 124.507 2.79 -IME CG2 CDM NEM 110.142 3.00 -IME CG2 CDM HD22 125.351 1.50 -IME NEM CDM HD22 124.507 2.79 -IME CG2 NDL CEL 104.411 3.00 -IME NDL CEL NEM 110.895 1.58 -IME NDL CEL HE12 124.553 1.50 -IME NEM CEL HE12 124.553 1.50 -IME CDM NEM CEL 104.411 3.00 -IME CDW CG3 NDV 110.142 3.00 -IME CDW CG3 HG3 125.351 1.50 -IME NDV CG3 HG3 124.507 2.79 -IME CG3 CDW NEW 110.142 3.00 -IME CG3 CDW HD23 125.351 1.50 -IME NEW CDW HD23 124.507 2.79 -IME CG3 NDV CEV 104.411 3.00 -IME NDV CEV NEW 110.895 1.58 -IME NDV CEV HE13 124.553 1.50 -IME NEW CEV HE13 124.553 1.50 -IME CDW NEW CEV 104.411 3.00 -IME CD6 CG4 ND5 110.142 3.00 -IME CD6 CG4 HG4 125.351 1.50 -IME ND5 CG4 HG4 124.507 2.79 -IME CG4 CD6 NE6 110.142 3.00 -IME CG4 CD6 HD24 125.351 1.50 -IME NE6 CD6 HD24 124.507 2.79 -IME CG4 ND5 CE5 104.411 3.00 -IME ND5 CE5 NE6 110.895 1.58 -IME ND5 CE5 HE14 124.553 1.50 -IME NE6 CE5 HE14 124.553 1.50 -IME CD6 NE6 CE5 104.411 3.00 -IME NEM CU NEC 90.099 5.842 -IME NEM CU NE6 180.0 9.611 -IME NEM CU NEW 90.099 5.842 -IME NEC CU NE6 90.099 5.842 -IME NEC CU NEW 180.0 9.611 -IME NE6 CU NEW 90.099 5.842 +IME CU O1 HO1 109.47 5.0 +IME CU O1 H15 109.47 5.0 +IME CU O2 HO2 109.47 5.0 +IME CU O2 H16 109.47 5.0 +IME CU NEC CDC 127.7945 5.0 +IME CU NEC CEB 127.7945 5.0 +IME CU NEM CDM 127.7945 5.0 +IME CU NEM CEL 127.7945 5.0 +IME CU NEW CDW 127.7945 5.0 +IME CU NEW CEV 127.7945 5.0 +IME CU NE6 CD6 127.7945 5.0 +IME CU NE6 CE5 127.7945 5.0 +IME HO1 O1 H15 107.391 3.00 +IME HO2 O2 H16 107.391 3.00 +IME CDC CG1 NDB 110.142 3.00 +IME CDC CG1 HG1 125.351 1.50 +IME NDB CG1 HG1 124.507 2.79 +IME CG1 CDC NEC 110.142 3.00 +IME CG1 CDC HD21 125.351 1.50 +IME NEC CDC HD21 124.507 2.79 +IME CG1 NDB CEB 104.411 3.00 +IME NDB CEB NEC 110.895 1.58 +IME NDB CEB HE11 124.553 1.50 +IME NEC CEB HE11 124.553 1.50 +IME CDC NEC CEB 104.411 3.00 +IME CDM CG2 NDL 110.142 3.00 +IME CDM CG2 HG2 125.351 1.50 +IME NDL CG2 HG2 124.507 2.79 +IME CG2 CDM NEM 110.142 3.00 +IME CG2 CDM HD22 125.351 1.50 +IME NEM CDM HD22 124.507 2.79 +IME CG2 NDL CEL 104.411 3.00 +IME NDL CEL NEM 110.895 1.58 +IME NDL CEL HE12 124.553 1.50 +IME NEM CEL HE12 124.553 1.50 +IME CDM NEM CEL 104.411 3.00 +IME CDW CG3 NDV 110.142 3.00 +IME CDW CG3 HG3 125.351 1.50 +IME NDV CG3 HG3 124.507 2.79 +IME CG3 CDW NEW 110.142 3.00 +IME CG3 CDW HD23 125.351 1.50 +IME NEW CDW HD23 124.507 2.79 +IME CG3 NDV CEV 104.411 3.00 +IME NDV CEV NEW 110.895 1.58 +IME NDV CEV HE13 124.553 1.50 +IME NEW CEV HE13 124.553 1.50 +IME CDW NEW CEV 104.411 3.00 +IME CD6 CG4 ND5 110.142 3.00 +IME CD6 CG4 HG4 125.351 1.50 +IME ND5 CG4 HG4 124.507 2.79 +IME CG4 CD6 NE6 110.142 3.00 +IME CG4 CD6 HD24 125.351 1.50 +IME NE6 CD6 HD24 124.507 2.79 +IME CG4 ND5 CE5 104.411 3.00 +IME ND5 CE5 NE6 110.895 1.58 +IME ND5 CE5 HE14 124.553 1.50 +IME NE6 CE5 HE14 124.553 1.50 +IME CD6 NE6 CE5 104.411 3.00 +IME NEM CU NEC 90.02 4.72 +IME NEM CU O2 90.01 5.14 +IME NEM CU NE6 180.0 4.42 +IME NEM CU O1 90.01 5.14 +IME NEM CU NEW 90.02 4.72 +IME NEC CU O2 90.01 5.14 +IME NEC CU NE6 90.02 4.72 +IME NEC CU O1 90.01 5.14 +IME NEC CU NEW 180.0 4.42 +IME O2 CU NE6 90.01 5.14 +IME O2 CU O1 180.0 5.61 +IME O2 CU NEW 90.01 5.14 +IME NE6 CU O1 90.01 5.14 +IME NE6 CU NEW 90.02 4.72 +IME O1 CU NEW 90.01 5.14 loop_ _chem_comp_tor.comp_id @@ -279,36 +295,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IME const_27 NDL CEL NEM CDM 0.000 0.0 1 -IME const_31 NEW CDW CG3 NDV 0.000 0.0 1 -IME const_34 HD23 CDW CG3 HG3 0.000 0.0 1 -IME const_45 CDW CG3 NDV CEV 0.000 0.0 1 -IME const_35 CG3 CDW NEW CEV 0.000 0.0 1 -IME const_39 NEW CEV NDV CG3 0.000 0.0 1 -IME const_37 NDV CEV NEW CDW 0.000 0.0 1 -IME const_sp2_sp2_1 NE6 CD6 CG4 ND5 0.000 0.0 1 -IME const_sp2_sp2_4 HD24 CD6 CG4 HG4 0.000 0.0 1 -IME const_47 CD6 CG4 ND5 CE5 0.000 0.0 1 -IME const_sp2_sp2_5 CG4 CD6 NE6 CE5 0.000 0.0 1 -IME const_sp2_sp2_9 NE6 CE5 ND5 CG4 0.000 0.0 1 -IME const_sp2_sp2_7 ND5 CE5 NE6 CD6 0.000 0.0 1 -IME const_11 NEC CDC CG1 NDB 0.000 0.0 1 -IME const_14 HD21 CDC CG1 HG1 0.000 0.0 1 -IME const_41 CDC CG1 NDB CEB 0.000 0.0 1 -IME const_15 CG1 CDC NEC CEB 0.000 0.0 1 -IME const_19 NEC CEB NDB CG1 0.000 0.0 1 -IME const_17 NDB CEB NEC CDC 0.000 0.0 1 -IME const_21 NEM CDM CG2 NDL 0.000 0.0 1 -IME const_24 HD22 CDM CG2 HG2 0.000 0.0 1 -IME const_43 CDM CG2 NDL CEL 0.000 0.0 1 -IME const_25 CG2 CDM NEM CEL 0.000 0.0 1 -IME const_29 NEM CEL NDL CG2 0.000 0.0 1 +IME const_0 NDL CEL NEM CDM 0.000 0.0 1 +IME const_1 NEW CDW CG3 NDV 0.000 0.0 1 +IME const_2 CDW CG3 NDV CEV 0.000 0.0 1 +IME const_3 CG3 CDW NEW CEV 0.000 0.0 1 +IME const_4 NEW CEV NDV CG3 0.000 0.0 1 +IME const_5 NDV CEV NEW CDW 0.000 0.0 1 +IME const_6 NE6 CD6 CG4 ND5 0.000 0.0 1 +IME const_7 CD6 CG4 ND5 CE5 0.000 0.0 1 +IME const_8 CG4 CD6 NE6 CE5 0.000 0.0 1 +IME const_9 NE6 CE5 ND5 CG4 0.000 0.0 1 +IME const_10 ND5 CE5 NE6 CD6 0.000 0.0 1 +IME const_11 NEC CDC CG1 NDB 0.000 0.0 1 +IME const_12 CDC CG1 NDB CEB 0.000 0.0 1 +IME const_13 CG1 CDC NEC CEB 0.000 0.0 1 +IME const_14 NEC CEB NDB CG1 0.000 0.0 1 +IME const_15 NDB CEB NEC CDC 0.000 0.0 1 +IME const_16 NEM CDM CG2 NDL 0.000 0.0 1 +IME const_17 CDM CG2 NDL CEL 0.000 0.0 1 +IME const_18 CG2 CDM NEM CEL 0.000 0.0 1 +IME const_19 NEM CEL NDL CG2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +IME plan-5 CU 0.060 +IME plan-5 NEC 0.060 +IME plan-5 CDC 0.060 +IME plan-5 CEB 0.060 +IME plan-6 CU 0.060 +IME plan-6 NEM 0.060 +IME plan-6 CDM 0.060 +IME plan-6 CEL 0.060 +IME plan-7 CU 0.060 +IME plan-7 NEW 0.060 +IME plan-7 CDW 0.060 +IME plan-7 CEV 0.060 +IME plan-8 CU 0.060 +IME plan-8 NE6 0.060 +IME plan-8 CD6 0.060 +IME plan-8 CE5 0.060 IME plan-1 CDM 0.020 IME plan-1 CEL 0.020 IME plan-1 CG2 0.020 @@ -373,14 +401,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -IME acedrg 289 "dictionary generator" -IME acedrg_database 12 "data source" -IME rdkit 2019.09.1 "Chemoinformatics tool" -IME servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IME servalcat 0.4.62 'optimization tool' +IME acedrg 311 'dictionary generator' +IME 'acedrg_database' 12 'data source' +IME rdkit 2019.09.1 'Chemoinformatics tool' +IME servalcat 0.4.93 'optimization tool' +IME metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IMF.cif b/i/IMF.cif new file mode 100644 index 0000000000..c207bb5898 --- /dev/null +++ b/i/IMF.cif @@ -0,0 +1,384 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IMF IMF "TETRA(IMIDAZOLE)DIAQUACOPPER (I)" NON-POLYMER 42 22 . + +data_comp_IMF +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IMF CU CU CU CU 0.00 -0.020 0.482 -0.094 +IMF O1 O1 O OH2 0 -1.026 2.221 -0.252 +IMF O2 O2 O OH2 0 1.481 1.739 0.435 +IMF CG1 CG1 C CR15 0 -0.127 -0.238 4.098 +IMF CDC CDC C CR15 0 0.172 -0.572 2.851 +IMF NDB NDB N NR15 0 -0.788 0.945 4.051 +IMF CEB CEB C CR15 0 -0.869 1.296 2.771 +IMF NEC NEC N NRD5 0 -0.289 0.387 2.007 +IMF CG2 CG2 C CR15 0 -3.907 -1.154 -0.066 +IMF CDM CDM C CR15 0 -2.940 -0.396 0.429 +IMF NDL NDL N NR15 0 -3.426 -1.733 -1.193 +IMF CEL CEL C CR15 0 -2.178 -1.304 -1.348 +IMF NEM NEM N NRD5 0 -1.841 -0.481 -0.369 +IMF CG3 CG3 C CR15 0 1.598 0.787 -4.054 +IMF CDW CDW C CR15 0 1.687 0.552 -2.753 +IMF NDV NDV N NR15 0 0.298 1.065 -4.324 +IMF CEV CEV C CR15 0 -0.364 0.993 -3.173 +IMF NEW NEW N NRD5 0 0.459 0.681 -2.187 +IMF CG4 CG4 C CR15 0 3.153 -2.280 0.101 +IMF CD6 CD6 C CR15 0 2.570 -1.129 0.403 +IMF ND5 ND5 N NR15 0 2.276 -2.993 -0.645 +IMF CE5 CE5 C CR15 0 1.181 -2.251 -0.773 +IMF NE6 NE6 N NRD5 0 1.324 -1.096 -0.143 +IMF HO11 HO11 H H 0 -1.809 2.081 -0.588 +IMF HO12 HO12 H H 0 -0.607 2.746 -0.794 +IMF HO21 HO21 H H 0 1.172 2.471 0.773 +IMF HO22 HO22 H H 0 1.971 1.952 -0.241 +IMF HG1 HG1 H H 0 0.077 -0.724 4.868 +IMF HD21 HD21 H H 0 0.631 -1.345 2.589 +IMF HD11 HD11 H H 0 -1.101 1.391 4.734 +IMF H1E2 H1E2 H H 0 -1.281 2.077 2.462 +IMF HG2 HG2 H H 0 -4.761 -1.271 0.291 +IMF HD22 HD22 H H 0 -3.000 0.122 1.207 +IMF HD12 HD12 H H 0 -3.858 -2.283 -1.718 +IMF H2E1 H2E1 H H 0 -1.617 -1.557 -2.054 +IMF HG3 HG3 H H 0 2.296 0.764 -4.672 +IMF HD23 HD23 H H 0 2.473 0.335 -2.291 +IMF HD13 HD13 H H 0 -0.039 1.256 -5.107 +IMF HC1 HC1 H H 0 -1.284 1.143 -3.080 +IMF HG4 HG4 H H 0 4.009 -2.553 0.354 +IMF HD24 HD24 H H 0 2.953 -0.444 0.914 +IMF HD14 HD14 H H 0 2.407 -3.790 -0.978 +IMF H4E1 H4E1 H H 0 0.422 -2.518 -1.250 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +IMF O1 O(H)2 +IMF O2 O(H)2 +IMF CG1 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +IMF CDC C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NDB N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +IMF CEB C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NEC N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +IMF CG2 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +IMF CDM C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NDL N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +IMF CEL C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NEM N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +IMF CG3 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +IMF CDW C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NDV N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +IMF CEV C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NEW N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +IMF CG4 C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>} +IMF CD6 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF ND5 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>} +IMF CE5 C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>} +IMF NE6 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>} +IMF HO11 H(OH) +IMF HO12 H(OH) +IMF HO21 H(OH) +IMF HO22 H(OH) +IMF HG1 H(C[5a]C[5a]N[5a]) +IMF HD21 H(C[5a]C[5a]N[5a]) +IMF HD11 H(N[5a]C[5a]2) +IMF H1E2 H(C[5a]N[5a]2) +IMF HG2 H(C[5a]C[5a]N[5a]) +IMF HD22 H(C[5a]C[5a]N[5a]) +IMF HD12 H(N[5a]C[5a]2) +IMF H2E1 H(C[5a]N[5a]2) +IMF HG3 H(C[5a]C[5a]N[5a]) +IMF HD23 H(C[5a]C[5a]N[5a]) +IMF HD13 H(N[5a]C[5a]2) +IMF HC1 H(C[5a]N[5a]2) +IMF HG4 H(C[5a]C[5a]N[5a]) +IMF HD24 H(C[5a]C[5a]N[5a]) +IMF HD14 H(N[5a]C[5a]2) +IMF H4E1 H(C[5a]N[5a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IMF CU O1 SINGLE n 2.0 0.06 2.0 0.06 +IMF CU O2 SINGLE n 2.0 0.06 2.0 0.06 +IMF CU NEC SINGLE n 2.07 0.15 2.07 0.15 +IMF CU NEM SINGLE n 2.04 0.05 2.04 0.05 +IMF CU NEW SINGLE n 2.07 0.15 2.07 0.15 +IMF CU NE6 SINGLE n 2.04 0.05 2.04 0.05 +IMF CG1 CDC DOUBLE y 1.325 0.0200 1.325 0.0200 +IMF CG1 NDB SINGLE y 1.356 0.0200 1.356 0.0200 +IMF CDC NEC SINGLE y 1.358 0.0200 1.358 0.0200 +IMF NDB CEB SINGLE y 1.330 0.0200 1.330 0.0200 +IMF CEB NEC DOUBLE y 1.321 0.0200 1.321 0.0200 +IMF CG2 CDM DOUBLE y 1.325 0.0200 1.325 0.0200 +IMF CG2 NDL SINGLE y 1.356 0.0200 1.356 0.0200 +IMF CDM NEM SINGLE y 1.358 0.0200 1.358 0.0200 +IMF NDL CEL SINGLE y 1.330 0.0200 1.330 0.0200 +IMF CEL NEM DOUBLE y 1.321 0.0200 1.321 0.0200 +IMF CG3 CDW DOUBLE y 1.325 0.0200 1.325 0.0200 +IMF CG3 NDV SINGLE y 1.356 0.0200 1.356 0.0200 +IMF CDW NEW SINGLE y 1.358 0.0200 1.358 0.0200 +IMF NDV CEV SINGLE y 1.330 0.0200 1.330 0.0200 +IMF CEV NEW DOUBLE y 1.321 0.0200 1.321 0.0200 +IMF CG4 CD6 DOUBLE y 1.325 0.0200 1.325 0.0200 +IMF CG4 ND5 SINGLE y 1.356 0.0200 1.356 0.0200 +IMF CD6 NE6 SINGLE y 1.358 0.0200 1.358 0.0200 +IMF ND5 CE5 SINGLE y 1.330 0.0200 1.330 0.0200 +IMF CE5 NE6 DOUBLE y 1.321 0.0200 1.321 0.0200 +IMF O1 HO11 SINGLE n 0.972 0.0180 0.863 0.0200 +IMF O1 HO12 SINGLE n 0.972 0.0180 0.863 0.0200 +IMF O2 HO21 SINGLE n 0.972 0.0180 0.863 0.0200 +IMF O2 HO22 SINGLE n 0.972 0.0180 0.863 0.0200 +IMF CG1 HG1 SINGLE n 1.085 0.0150 0.933 0.0197 +IMF CDC HD21 SINGLE n 1.085 0.0150 0.937 0.0104 +IMF NDB HD11 SINGLE n 1.013 0.0120 0.874 0.0200 +IMF CEB H1E2 SINGLE n 1.085 0.0150 0.936 0.0100 +IMF CG2 HG2 SINGLE n 1.085 0.0150 0.933 0.0197 +IMF CDM HD22 SINGLE n 1.085 0.0150 0.937 0.0104 +IMF NDL HD12 SINGLE n 1.013 0.0120 0.874 0.0200 +IMF CEL H2E1 SINGLE n 1.085 0.0150 0.936 0.0100 +IMF CG3 HG3 SINGLE n 1.085 0.0150 0.933 0.0197 +IMF CDW HD23 SINGLE n 1.085 0.0150 0.937 0.0104 +IMF NDV HD13 SINGLE n 1.013 0.0120 0.874 0.0200 +IMF CEV HC1 SINGLE n 1.085 0.0150 0.936 0.0100 +IMF CG4 HG4 SINGLE n 1.085 0.0150 0.933 0.0197 +IMF CD6 HD24 SINGLE n 1.085 0.0150 0.937 0.0104 +IMF ND5 HD14 SINGLE n 1.013 0.0120 0.874 0.0200 +IMF CE5 H4E1 SINGLE n 1.085 0.0150 0.936 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IMF CU O1 HO11 109.47 5.0 +IMF CU O1 HO12 109.47 5.0 +IMF CU O2 HO21 109.47 5.0 +IMF CU O2 HO22 109.47 5.0 +IMF CU NEC CDC 126.9610 5.0 +IMF CU NEC CEB 126.9610 5.0 +IMF CU NEM CDM 126.9610 5.0 +IMF CU NEM CEL 126.9610 5.0 +IMF CU NEW CDW 126.9610 5.0 +IMF CU NEW CEV 126.9610 5.0 +IMF CU NE6 CD6 126.9610 5.0 +IMF CU NE6 CE5 126.9610 5.0 +IMF HO11 O1 HO12 107.391 3.00 +IMF HO21 O2 HO22 107.391 3.00 +IMF CDC CG1 NDB 107.250 3.00 +IMF CDC CG1 HG1 126.597 3.00 +IMF NDB CG1 HG1 126.153 1.66 +IMF CG1 CDC NEC 109.226 3.00 +IMF CG1 CDC HD21 125.612 1.50 +IMF NEC CDC HD21 125.163 2.79 +IMF CG1 NDB CEB 107.101 3.00 +IMF CG1 NDB HD11 126.357 3.00 +IMF CEB NDB HD11 126.542 3.00 +IMF NDB CEB NEC 110.346 3.00 +IMF NDB CEB H1E2 124.478 2.88 +IMF NEC CEB H1E2 125.176 3.00 +IMF CDC NEC CEB 106.078 3.00 +IMF CDM CG2 NDL 107.250 3.00 +IMF CDM CG2 HG2 126.597 3.00 +IMF NDL CG2 HG2 126.153 1.66 +IMF CG2 CDM NEM 109.226 3.00 +IMF CG2 CDM HD22 125.612 1.50 +IMF NEM CDM HD22 125.163 2.79 +IMF CG2 NDL CEL 107.101 3.00 +IMF CG2 NDL HD12 126.357 3.00 +IMF CEL NDL HD12 126.542 3.00 +IMF NDL CEL NEM 110.346 3.00 +IMF NDL CEL H2E1 124.478 2.88 +IMF NEM CEL H2E1 125.176 3.00 +IMF CDM NEM CEL 106.078 3.00 +IMF CDW CG3 NDV 107.250 3.00 +IMF CDW CG3 HG3 126.597 3.00 +IMF NDV CG3 HG3 126.153 1.66 +IMF CG3 CDW NEW 109.226 3.00 +IMF CG3 CDW HD23 125.612 1.50 +IMF NEW CDW HD23 125.163 2.79 +IMF CG3 NDV CEV 107.101 3.00 +IMF CG3 NDV HD13 126.357 3.00 +IMF CEV NDV HD13 126.542 3.00 +IMF NDV CEV NEW 110.346 3.00 +IMF NDV CEV HC1 124.478 2.88 +IMF NEW CEV HC1 125.176 3.00 +IMF CDW NEW CEV 106.078 3.00 +IMF CD6 CG4 ND5 107.250 3.00 +IMF CD6 CG4 HG4 126.597 3.00 +IMF ND5 CG4 HG4 126.153 1.66 +IMF CG4 CD6 NE6 109.226 3.00 +IMF CG4 CD6 HD24 125.612 1.50 +IMF NE6 CD6 HD24 125.163 2.79 +IMF CG4 ND5 CE5 107.101 3.00 +IMF CG4 ND5 HD14 126.357 3.00 +IMF CE5 ND5 HD14 126.542 3.00 +IMF ND5 CE5 NE6 110.346 3.00 +IMF ND5 CE5 H4E1 124.478 2.88 +IMF NE6 CE5 H4E1 125.176 3.00 +IMF CD6 NE6 CE5 106.078 3.00 +IMF O1 CU O2 84.37 9.64 +IMF O1 CU NEC 90.93 6.53 +IMF O1 CU NEM 91.05 7.65 +IMF O1 CU NEW 90.93 6.53 +IMF O1 CU NE6 167.72 8.1 +IMF O2 CU NEC 90.93 6.53 +IMF O2 CU NEM 167.72 8.1 +IMF O2 CU NEW 90.93 6.53 +IMF O2 CU NE6 91.05 7.65 +IMF NEC CU NEM 89.2 8.05 +IMF NEC CU NEW 175.31 10.64 +IMF NEC CU NE6 89.2 8.05 +IMF NEM CU NEW 89.2 8.05 +IMF NEM CU NE6 94.67 10.71 +IMF NEW CU NE6 89.2 8.05 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +IMF const_0 NDL CEL NEM CDM 0.000 0.0 1 +IMF const_1 NEW CDW CG3 NDV 0.000 0.0 1 +IMF const_2 CDW CG3 NDV CEV 0.000 0.0 1 +IMF const_3 CG3 CDW NEW CEV 0.000 0.0 1 +IMF const_4 NEW CEV NDV CG3 0.000 0.0 1 +IMF const_5 NDV CEV NEW CDW 0.000 0.0 1 +IMF const_6 NE6 CD6 CG4 ND5 0.000 0.0 1 +IMF const_7 CD6 CG4 ND5 CE5 0.000 0.0 1 +IMF const_8 CG4 CD6 NE6 CE5 0.000 0.0 1 +IMF const_9 NE6 CE5 ND5 CG4 0.000 0.0 1 +IMF const_10 ND5 CE5 NE6 CD6 0.000 0.0 1 +IMF const_11 NEC CDC CG1 NDB 0.000 0.0 1 +IMF const_12 CDC CG1 NDB CEB 0.000 0.0 1 +IMF const_13 CG1 CDC NEC CEB 0.000 0.0 1 +IMF const_14 NEC CEB NDB CG1 0.000 0.0 1 +IMF const_15 NDB CEB NEC CDC 0.000 0.0 1 +IMF const_16 NEM CDM CG2 NDL 0.000 0.0 1 +IMF const_17 CDM CG2 NDL CEL 0.000 0.0 1 +IMF const_18 CG2 CDM NEM CEL 0.000 0.0 1 +IMF const_19 NEM CEL NDL CG2 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +IMF plan-5 CU 0.060 +IMF plan-5 NEC 0.060 +IMF plan-5 CDC 0.060 +IMF plan-5 CEB 0.060 +IMF plan-6 CU 0.060 +IMF plan-6 NEM 0.060 +IMF plan-6 CDM 0.060 +IMF plan-6 CEL 0.060 +IMF plan-7 CU 0.060 +IMF plan-7 NEW 0.060 +IMF plan-7 CDW 0.060 +IMF plan-7 CEV 0.060 +IMF plan-8 CU 0.060 +IMF plan-8 NE6 0.060 +IMF plan-8 CD6 0.060 +IMF plan-8 CE5 0.060 +IMF plan-1 CDM 0.020 +IMF plan-1 CEL 0.020 +IMF plan-1 CG2 0.020 +IMF plan-1 H2E1 0.020 +IMF plan-1 HD12 0.020 +IMF plan-1 HD22 0.020 +IMF plan-1 HG2 0.020 +IMF plan-1 NDL 0.020 +IMF plan-1 NEM 0.020 +IMF plan-2 CDW 0.020 +IMF plan-2 CEV 0.020 +IMF plan-2 CG3 0.020 +IMF plan-2 HC1 0.020 +IMF plan-2 HD13 0.020 +IMF plan-2 HD23 0.020 +IMF plan-2 HG3 0.020 +IMF plan-2 NDV 0.020 +IMF plan-2 NEW 0.020 +IMF plan-3 CD6 0.020 +IMF plan-3 CE5 0.020 +IMF plan-3 CG4 0.020 +IMF plan-3 H4E1 0.020 +IMF plan-3 HD14 0.020 +IMF plan-3 HD24 0.020 +IMF plan-3 HG4 0.020 +IMF plan-3 ND5 0.020 +IMF plan-3 NE6 0.020 +IMF plan-4 CDC 0.020 +IMF plan-4 CEB 0.020 +IMF plan-4 CG1 0.020 +IMF plan-4 H1E2 0.020 +IMF plan-4 HD11 0.020 +IMF plan-4 HD21 0.020 +IMF plan-4 HG1 0.020 +IMF plan-4 NDB 0.020 +IMF plan-4 NEC 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +IMF ring-1 CG2 YES +IMF ring-1 CDM YES +IMF ring-1 NDL YES +IMF ring-1 CEL YES +IMF ring-1 NEM YES +IMF ring-2 CG3 YES +IMF ring-2 CDW YES +IMF ring-2 NDV YES +IMF ring-2 CEV YES +IMF ring-2 NEW YES +IMF ring-3 CG4 YES +IMF ring-3 CD6 YES +IMF ring-3 ND5 YES +IMF ring-3 CE5 YES +IMF ring-3 NE6 YES +IMF ring-4 CG1 YES +IMF ring-4 CDC YES +IMF ring-4 NDB YES +IMF ring-4 CEB YES +IMF ring-4 NEC YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IMF acedrg 311 'dictionary generator' +IMF 'acedrg_database' 12 'data source' +IMF rdkit 2019.09.1 'Chemoinformatics tool' +IMF servalcat 0.4.93 'optimization tool' +IMF metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IR0.cif b/i/IR0.cif new file mode 100644 index 0000000000..ef0eb0b3a7 --- /dev/null +++ b/i/IR0.cif @@ -0,0 +1,1746 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IR0 IR0 "P8W48O184 polyoxometalate" NON-POLYMER 192 192 . + +data_comp_IR0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IR0 W3 W3 W W 10.00 -4.910 1.290 -2.871 +IR0 W4 W4 W W 11.00 -6.727 1.381 2.530 +IR0 W1 W1 W W 10.00 4.448 -2.186 -2.248 +IR0 W10 W10 W W 10.00 5.657 1.033 3.310 +IR0 W13 W13 W W 11.00 1.186 -6.697 -2.185 +IR0 W11 W11 W W 10.00 -5.002 -1.926 -2.848 +IR0 W12 W12 W W 11.00 -6.816 -1.825 2.554 +IR0 W15 W15 W W 11.00 -1.680 5.816 -2.483 +IR0 W14 W14 W W 10.00 0.887 -5.171 3.298 +IR0 W16 W16 W W 10.00 -2.067 4.386 3.023 +IR0 W17 W17 W W 11.00 5.587 -4.758 -1.000 +IR0 W18 W18 W W 11.00 6.062 -4.747 1.740 +IR0 W19 W19 W W 11.00 -6.188 3.883 -1.820 +IR0 W20 W20 W W 11.00 -7.000 3.919 0.840 +IR0 W21 W21 W W 11.00 -4.668 -6.972 -0.902 +IR0 W22 W22 W W 11.00 -4.829 -6.299 1.789 +IR0 W2 W2 W W 11.00 5.590 -2.174 3.336 +IR0 W23 W23 W W 11.00 3.968 6.113 -0.490 +IR0 W24 W24 W W 11.00 3.795 5.494 2.213 +IR0 W25 W25 W W 11.00 5.808 3.554 -1.062 +IR0 W26 W26 W W 11.00 6.281 3.545 1.677 +IR0 W27 W27 W W 11.00 3.607 -7.199 -0.381 +IR0 W31 W31 W W 11.00 3.467 -6.529 2.313 +IR0 W28 W28 W W 11.00 -6.418 -4.427 -1.752 +IR0 W29 W29 W W 11.00 -7.230 -4.373 0.907 +IR0 W30 W30 W W 11.00 -4.309 6.343 -1.002 +IR0 W32 W32 W W 11.00 -4.501 5.727 1.702 +IR0 W33 W33 W W 11.00 7.311 -2.246 -1.321 +IR0 W34 W34 W W 11.00 7.845 -2.267 1.363 +IR0 W35 W35 W W 11.00 -7.864 1.366 -2.304 +IR0 W36 W36 W W 11.00 -8.725 1.429 0.293 +IR0 W37 W37 W W 11.00 -2.216 -8.723 -0.268 +IR0 W38 W38 W W 11.00 -2.348 -8.002 2.369 +IR0 W39 W39 W W 11.00 1.458 7.873 -0.199 +IR0 W40 W40 W W 11.00 1.261 7.200 2.446 +IR0 W41 W41 W W 11.00 7.395 0.949 -1.345 +IR0 W42 W42 W W 11.00 7.920 0.962 1.339 +IR0 W43 W43 W W 11.00 -7.957 -1.831 -2.281 +IR0 W44 W44 W W 11.00 -8.816 -1.802 0.318 +IR0 W45 W45 W W 11.00 1.006 -8.812 -0.065 +IR0 W46 W46 W W 11.00 0.844 -8.091 2.570 +IR0 W47 W47 W W 11.00 -1.765 7.966 -0.395 +IR0 W48 W48 W W 11.00 -1.928 7.295 2.253 +IR0 W5 W5 W W 11.00 -2.014 -6.609 -2.387 +IR0 W7 W7 W W 11.00 1.519 5.716 -2.284 +IR0 W8 W8 W W 10.00 1.145 4.298 3.222 +IR0 W6 W6 W W 10.00 -2.323 -5.081 3.095 +IR0 W9 W9 W W 11.00 4.537 1.029 -2.277 +IR0 O3 O3 O O 0 -4.825 1.098 -1.145 +IR0 O4 O4 O OP -1 -5.616 1.170 1.205 +IR0 O1 O1 O O 0 4.153 -1.961 -0.548 +IR0 O10 O10 O O 0 4.712 0.875 1.855 +IR0 O11 O11 O OP -1 0.958 -5.650 -0.812 +IR0 O12 O12 O O 0 -4.905 -1.709 -1.125 +IR0 O13 O13 O OP -1 -5.698 -1.697 1.225 +IR0 O14 O14 O OP -1 -1.627 4.793 -1.073 +IR0 O15 O15 O O 0 0.796 -4.982 1.571 +IR0 O16 O16 O O 0 -1.760 4.169 1.324 +IR0 O17 O17 O OP -1 5.132 -3.993 0.491 +IR0 O18 O18 O OP -1 -5.922 3.146 -0.270 +IR0 O19 O19 O OP -1 -3.980 -5.953 0.315 +IR0 O2 O2 O OP -1 4.649 -1.993 1.882 +IR0 O20 O20 O OP -1 3.135 5.117 0.652 +IR0 O21 O21 O OP -1 5.309 2.833 0.436 +IR0 O22 O22 O OP -1 2.831 -6.140 0.745 +IR0 O23 O23 O OP -1 -6.112 -3.679 -0.215 +IR0 O24 O24 O OP -1 -3.676 5.310 0.232 +IR0 O25 O25 O OP -1 6.566 -1.952 0.226 +IR0 O26 O26 O OP -1 -7.315 1.098 -0.672 +IR0 O27 O27 O OP -1 -1.963 -7.366 0.793 +IR0 O28 O28 O OP -1 1.074 6.535 0.846 +IR0 O29 O29 O OP -1 6.628 0.711 0.201 +IR0 O30 O30 O OP -1 -7.392 -1.566 -0.654 +IR0 O31 O31 O OP -1 0.695 -7.440 0.961 +IR0 O32 O32 O OP -1 -1.583 6.616 0.686 +IR0 O33 O33 O O -2 4.594 -3.929 -2.181 +IR0 O34 O34 O O -2 -5.059 3.034 -2.855 +IR0 O35 O35 O O -2 -3.743 -6.850 -2.380 +IR0 O36 O36 O O -2 3.236 5.955 -2.069 +IR0 O37 O37 O O -2 -6.963 3.105 2.385 +IR0 O38 O38 O O -2 5.872 -3.895 3.253 +IR0 O39 O39 O O -2 2.888 4.444 3.282 +IR0 O40 O40 O O -2 -4.060 -5.229 2.942 +IR0 O41 O41 O O -2 6.145 -2.049 -2.592 +IR0 O42 O42 O O -2 -6.552 1.146 -3.419 +IR0 O43 O43 O O -2 -1.885 -8.272 -1.909 +IR0 O44 O44 O O -2 1.343 7.389 -1.860 +IR0 O45 O45 O O -2 -8.363 1.216 1.975 +IR0 O46 O46 O O -2 7.279 -1.998 2.980 +IR0 O47 O47 O O -2 0.982 5.975 3.643 +IR0 O48 O48 O O -2 -2.213 -6.750 3.564 +IR0 O49 O49 O O -2 4.776 2.762 -2.235 +IR0 O5 O5 O OP -1 -1.902 -5.570 -0.993 +IR0 O50 O50 O O -2 2.886 -7.032 -1.963 +IR0 O51 O51 O O -2 -5.247 -3.658 -2.802 +IR0 O52 O52 O O -2 -3.388 6.180 -2.477 +IR0 O53 O53 O O -2 -7.149 -3.535 2.438 +IR0 O54 O54 O O -2 -3.793 4.623 2.863 +IR0 O55 O55 O O -2 5.988 2.745 3.202 +IR0 O56 O56 O O -2 2.619 -5.415 3.366 +IR0 O57 O57 O O -2 6.224 0.798 -2.617 +IR0 O58 O58 O O -2 -6.635 -1.702 -3.398 +IR0 O59 O59 O O -2 0.906 -8.348 -1.733 +IR0 O6 O6 O O 0 -2.005 -4.904 1.394 +IR0 O60 O60 O O -2 -1.446 7.473 -2.026 +IR0 O61 O61 O O -2 -8.441 -1.580 1.996 +IR0 O62 O62 O O -2 7.341 0.797 2.966 +IR0 O63 O63 O O -2 -1.862 6.054 3.466 +IR0 O64 O64 O O -2 0.628 -6.830 3.743 +IR0 O65 O65 O O -2 7.102 -3.980 -1.390 +IR0 O66 O66 O O -2 -7.646 3.099 -2.377 +IR0 O67 O67 O O -2 -3.944 -8.524 -0.523 +IR0 O68 O68 O O -2 3.204 7.671 -0.233 +IR0 O69 O69 O O -2 -8.533 3.171 0.432 +IR0 O7 O7 O OP -1 1.235 4.703 -0.895 +IR0 O70 O70 O O -2 7.635 -4.007 1.508 +IR0 O71 O71 O O -2 2.986 6.987 2.627 +IR0 O72 O72 O O -2 -4.082 -7.783 2.328 +IR0 O73 O73 O O -2 7.281 2.691 -1.435 +IR0 O74 O74 O O -2 -7.831 -3.574 -2.323 +IR0 O75 O75 O O -2 2.760 -8.709 -0.100 +IR0 O76 O76 O O -2 -3.502 7.860 -0.645 +IR0 O77 O77 O O -2 -8.720 -3.549 0.486 +IR0 O78 O78 O O -2 7.811 2.713 1.464 +IR0 O79 O79 O O -2 -3.671 7.175 2.217 +IR0 O8 O8 O O 0 1.041 4.086 1.499 +IR0 O80 O80 O O -2 2.578 -7.969 2.747 +IR0 O81 O81 O O -2 3.954 -0.568 -2.749 +IR0 O82 O82 O O -2 -4.362 -0.338 -3.276 +IR0 O83 O83 O O -2 -0.364 -6.265 -2.908 +IR0 O84 O84 O O -2 -0.056 5.357 -2.994 +IR0 O85 O85 O O -2 -6.415 -0.227 3.185 +IR0 O86 O86 O O -2 5.186 -0.556 3.913 +IR0 O87 O87 O O -2 -0.504 3.784 3.581 +IR0 O88 O88 O O -2 -0.730 -4.554 3.643 +IR0 O89 O89 O O -2 4.032 -5.557 -0.852 +IR0 O9 O9 O OP -1 4.225 0.848 -0.576 +IR0 O90 O90 O O -2 4.301 4.442 -0.934 +IR0 O91 O91 O O -2 -4.665 4.693 -1.500 +IR0 O92 O92 O O -2 -4.939 -5.310 -1.417 +IR0 O93 O93 O O -2 -5.367 4.228 1.421 +IR0 O94 O94 O O -2 -5.618 -4.760 1.499 +IR0 O95 O95 O O -2 4.372 -5.037 2.137 +IR0 O96 O96 O O -2 4.609 3.949 2.052 +IR0 O97 O97 O O -2 8.050 -0.669 -1.582 +IR0 O98 O98 O O -2 -8.570 -0.215 -2.625 +IR0 O99 O99 O O -2 -0.631 -9.487 -0.082 +IR0 P1 P1 P P 0 5.147 -2.468 0.507 +IR0 P2 P2 P P 0 -5.941 1.621 -0.229 +IR0 P3 P3 P P 0 -2.456 -5.970 0.385 +IR0 P4 P4 P P 0 1.614 5.132 0.532 +IR0 P5 P5 P P 0 5.242 1.309 0.480 +IR0 P6 P6 P P 0 -6.047 -2.155 -0.201 +IR0 P7 P7 P P 0 1.311 -6.074 0.623 +IR0 P8 P8 P P 0 -2.153 5.243 0.300 +IR0 O100 O100 O O -2 -0.137 8.640 -0.222 +IR0 O101 O101 O O -2 -9.482 -0.167 0.179 +IR0 O102 O102 O O -2 8.605 -0.670 1.314 +IR0 O103 O103 O O -2 -0.330 7.931 2.633 +IR0 O104 O104 O O -2 -0.789 -8.722 2.762 +IR0 O105 O105 O O -2 6.400 -5.633 0.270 +IR0 O106 O106 O O -2 -7.148 4.782 -0.675 +IR0 O107 O107 O O -2 -5.639 -7.199 0.534 +IR0 O108 O108 O O -2 4.755 6.371 1.050 +IR0 O109 O109 O O -2 6.663 4.401 0.200 +IR0 O110 O110 O O -2 -7.426 -5.252 -0.592 +IR0 O111 O111 O O -2 4.380 -7.472 1.165 +IR0 O112 O112 O O -2 -5.263 6.648 0.432 +IR0 O113 O113 O O -2 8.591 -2.565 -0.182 +IR0 O114 O114 O O -2 -9.273 1.706 -1.337 +IR0 O115 O115 O O -2 -2.611 -9.356 1.306 +IR0 O116 O116 O O -2 1.661 8.535 1.400 +IR0 O117 O117 O O -2 8.685 1.216 -0.205 +IR0 O118 O118 O O -2 -9.381 -2.075 -1.307 +IR0 O119 O119 O O -2 1.163 -9.461 1.544 +IR0 O120 O120 O O -2 -2.116 8.646 1.170 +IR0 O121 O121 O O -1 2.732 -2.469 -2.251 +IR0 O122 O122 O O -1 -3.206 1.576 -2.676 +IR0 O123 O123 O O -1 -2.375 -5.117 -3.202 +IR0 O124 O124 O O -1 1.974 4.207 -3.020 +IR0 O125 O125 O O -1 -5.279 1.801 3.396 +IR0 O126 O126 O O -1 4.052 -2.604 4.024 +IR0 O127 O127 O O -1 1.430 2.584 3.161 +IR0 O128 O128 O O -1 -2.600 -3.369 2.965 +IR0 O129 O129 O O -1 2.839 1.407 -2.294 +IR0 O130 O130 O O -1 1.728 -5.230 -2.945 +IR0 O131 O131 O O -1 -3.316 -2.302 -2.646 +IR0 O132 O132 O O -1 -2.145 4.339 -3.275 +IR0 O133 O133 O O -1 -5.392 -2.313 3.424 +IR0 O134 O134 O O -1 -2.433 2.689 2.919 +IR0 O135 O135 O O -1 4.132 1.523 3.988 +IR0 O136 O136 O O -1 1.276 -3.477 3.214 +IR0 O137 O137 O O -1 4.355 -2.486 -3.959 +IR0 O138 O138 O O -1 -4.611 1.556 -4.565 +IR0 O139 O139 O O -1 -2.128 -7.313 -3.974 +IR0 O140 O140 O O -1 1.827 6.388 -3.860 +IR0 O141 O141 O O -1 -7.516 1.608 4.064 +IR0 O142 O142 O O -1 6.188 -2.360 4.960 +IR0 O143 O143 O O -1 1.325 4.118 4.944 +IR0 O144 O144 O O -1 -2.713 -4.869 4.777 +IR0 O145 O145 O O -1 4.465 1.304 -3.994 +IR0 O146 O146 O O -1 -4.719 -2.234 -4.537 +IR0 O147 O147 O O -1 1.459 -7.415 -3.747 +IR0 O148 O148 O O -1 -1.747 6.504 -4.079 +IR0 O149 O149 O O -1 -7.615 -1.983 4.092 +IR0 O150 O150 O O -1 6.256 1.225 4.933 +IR0 O151 O151 O O -1 -2.469 4.223 4.708 +IR0 O152 O152 O O -1 1.071 -4.978 5.017 +IR0 O153 O153 O O -1 6.125 -5.792 -2.291 +IR0 O154 O154 O O -1 -6.564 4.893 -3.185 +IR0 O155 O155 O O -1 -5.809 -7.883 -1.847 +IR0 O156 O156 O O -1 5.218 7.008 -1.305 +IR0 O157 O157 O O -1 -7.951 5.135 1.643 +IR0 O158 O158 O O -1 6.903 -5.950 2.674 +IR0 O159 O159 O O -1 4.731 5.968 3.600 +IR0 O160 O160 O O -1 -5.930 -6.746 3.059 +IR0 O161 O161 O O -1 6.408 4.539 -2.363 +IR0 O162 O162 O O -1 -6.850 -5.438 -3.100 +IR0 O163 O163 O O -1 4.814 -8.171 -1.172 +IR0 O164 O164 O O -1 -5.411 7.297 -1.951 +IR0 O165 O165 O O -1 -8.246 -5.519 1.731 +IR0 O166 O166 O O -1 7.190 4.704 2.603 +IR0 O167 O167 O O -1 -5.576 6.247 2.967 +IR0 O168 O168 O O -1 4.373 -7.033 3.709 +IR0 O169 O169 O O -1 8.415 -2.632 -2.610 +IR0 O170 O170 O O -1 -8.800 1.729 -3.725 +IR0 O171 O171 O O -1 -2.580 -10.286 -0.939 +IR0 O172 O172 O O -1 1.904 9.424 -0.848 +IR0 O173 O173 O O -1 -10.322 1.839 0.850 +IR0 O174 O174 O O -1 9.360 -2.664 2.122 +IR0 O175 O175 O O -1 1.555 8.239 3.810 +IR0 O176 O176 O O -1 -2.809 -9.014 3.707 +IR0 O177 O177 O O -1 8.522 1.260 -2.634 +IR0 O178 O178 O O -1 -8.915 -2.164 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7.0 +IR0 O119 W45 O59 168.94 8.32 +IR0 O119 W45 O75 89.68 7.0 +IR0 O179 W45 O31 168.32 7.43 +IR0 O179 W45 O59 89.68 7.0 +IR0 O179 W45 O75 89.68 7.0 +IR0 O31 W45 O59 89.68 7.0 +IR0 O31 W45 O75 89.68 7.0 +IR0 O59 W45 O75 89.68 7.0 +IR0 O119 W46 O31 89.68 7.0 +IR0 O119 W46 O104 89.68 7.0 +IR0 O119 W46 O184 89.68 7.0 +IR0 O119 W46 O64 168.94 8.32 +IR0 O119 W46 O80 89.68 7.0 +IR0 O31 W46 O104 89.68 7.0 +IR0 O31 W46 O184 168.94 8.32 +IR0 O31 W46 O64 89.68 7.0 +IR0 O31 W46 O80 89.68 7.0 +IR0 O104 W46 O184 89.68 7.0 +IR0 O104 W46 O64 89.68 7.0 +IR0 O104 W46 O80 168.32 7.43 +IR0 O184 W46 O64 89.68 7.0 +IR0 O184 W46 O80 89.68 7.0 +IR0 O64 W46 O80 89.68 7.0 +IR0 O60 W47 O76 89.68 7.0 +IR0 O60 W47 O100 89.68 7.0 +IR0 O60 W47 O180 89.68 7.0 +IR0 O60 W47 O32 89.68 7.0 +IR0 O60 W47 O120 168.94 8.32 +IR0 O76 W47 O100 168.94 8.32 +IR0 O76 W47 O180 89.68 7.0 +IR0 O76 W47 O32 89.68 7.0 +IR0 O76 W47 O120 89.68 7.0 +IR0 O100 W47 O180 89.68 7.0 +IR0 O100 W47 O32 89.68 7.0 +IR0 O100 W47 O120 89.68 7.0 +IR0 O180 W47 O32 168.32 7.43 +IR0 O180 W47 O120 89.68 7.0 +IR0 O32 W47 O120 89.68 7.0 +IR0 O32 W48 O63 89.68 7.0 +IR0 O32 W48 O79 89.68 7.0 +IR0 O32 W48 O103 89.68 7.0 +IR0 O32 W48 O120 89.68 7.0 +IR0 O32 W48 O183 168.94 8.32 +IR0 O63 W48 O79 89.68 7.0 +IR0 O63 W48 O103 89.68 7.0 +IR0 O63 W48 O120 168.94 8.32 +IR0 O63 W48 O183 89.68 7.0 +IR0 O79 W48 O103 168.32 7.43 +IR0 O79 W48 O120 89.68 7.0 +IR0 O79 W48 O183 89.68 7.0 +IR0 O103 W48 O120 89.68 7.0 +IR0 O103 W48 O183 89.68 7.0 +IR0 O120 W48 O183 89.68 7.0 +IR0 O35 W5 O43 89.68 7.0 +IR0 O35 W5 O5 89.68 7.0 +IR0 O35 W5 O139 89.68 7.0 +IR0 O35 W5 O83 168.94 8.32 +IR0 O35 W5 O123 89.68 7.0 +IR0 O43 W5 O5 89.68 7.0 +IR0 O43 W5 O139 89.68 7.0 +IR0 O43 W5 O83 89.68 7.0 +IR0 O43 W5 O123 168.94 8.32 +IR0 O5 W5 O139 168.32 7.43 +IR0 O5 W5 O83 89.68 7.0 +IR0 O5 W5 O123 89.68 7.0 +IR0 O139 W5 O83 89.68 7.0 +IR0 O139 W5 O123 89.68 7.0 +IR0 O83 W5 O123 89.68 7.0 +IR0 O40 W6 O48 89.68 7.0 +IR0 O40 W6 O6 89.68 7.0 +IR0 O40 W6 O88 168.94 8.32 +IR0 O40 W6 O144 89.68 7.0 +IR0 O40 W6 O128 89.68 7.0 +IR0 O48 W6 O6 89.68 7.0 +IR0 O48 W6 O88 89.68 7.0 +IR0 O48 W6 O144 89.68 7.0 +IR0 O48 W6 O128 168.94 8.32 +IR0 O6 W6 O88 89.68 7.0 +IR0 O6 W6 O144 168.32 7.43 +IR0 O6 W6 O128 89.68 7.0 +IR0 O88 W6 O144 89.68 7.0 +IR0 O88 W6 O128 89.68 7.0 +IR0 O144 W6 O128 89.68 7.0 +IR0 O124 W7 O84 89.68 7.0 +IR0 O124 W7 O36 89.68 7.0 +IR0 O124 W7 O44 168.94 8.32 +IR0 O124 W7 O7 89.68 7.0 +IR0 O124 W7 O140 89.68 7.0 +IR0 O84 W7 O36 168.94 8.32 +IR0 O84 W7 O44 89.68 7.0 +IR0 O84 W7 O7 89.68 7.0 +IR0 O84 W7 O140 89.68 7.0 +IR0 O36 W7 O44 89.68 7.0 +IR0 O36 W7 O7 89.68 7.0 +IR0 O36 W7 O140 89.68 7.0 +IR0 O44 W7 O7 89.68 7.0 +IR0 O44 W7 O140 89.68 7.0 +IR0 O7 W7 O140 168.32 7.43 +IR0 O127 W8 O87 89.68 7.0 +IR0 O127 W8 O39 89.68 7.0 +IR0 O127 W8 O47 168.94 8.32 +IR0 O127 W8 O8 89.68 7.0 +IR0 O127 W8 O143 89.68 7.0 +IR0 O87 W8 O39 168.94 8.32 +IR0 O87 W8 O47 89.68 7.0 +IR0 O87 W8 O8 89.68 7.0 +IR0 O87 W8 O143 89.68 7.0 +IR0 O39 W8 O47 89.68 7.0 +IR0 O39 W8 O8 89.68 7.0 +IR0 O39 W8 O143 89.68 7.0 +IR0 O47 W8 O8 89.68 7.0 +IR0 O47 W8 O143 89.68 7.0 +IR0 O8 W8 O143 168.32 7.43 +IR0 O81 W9 O9 89.68 7.0 +IR0 O81 W9 O129 89.68 7.0 +IR0 O81 W9 O49 168.94 8.32 +IR0 O81 W9 O57 89.68 7.0 +IR0 O81 W9 O145 89.68 7.0 +IR0 O9 W9 O129 89.68 7.0 +IR0 O9 W9 O49 89.68 7.0 +IR0 O9 W9 O57 89.68 7.0 +IR0 O9 W9 O145 168.94 8.32 +IR0 O129 W9 O49 89.68 7.0 +IR0 O129 W9 O57 168.32 7.43 +IR0 O129 W9 O145 89.68 7.0 +IR0 O49 W9 O57 89.68 7.0 +IR0 O49 W9 O145 89.68 7.0 +IR0 O57 W9 O145 89.68 7.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +IR0 chir_1 P1 O17 O2 O25 both +IR0 chir_2 P2 O4 O18 O26 both +IR0 chir_3 P3 O19 O27 O5 both +IR0 chir_4 P4 O20 O28 O7 both +IR0 chir_5 P5 O21 O29 O9 both +IR0 chir_6 P6 O13 O23 O30 both +IR0 chir_7 P7 O11 O22 O31 both +IR0 chir_8 P8 O14 O24 O32 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IR0 acedrg 311 'dictionary generator' +IR0 'acedrg_database' 12 'data source' +IR0 rdkit 2019.09.1 'Chemoinformatics tool' +IR0 servalcat 0.4.93 'optimization tool' +IR0 metalCoord 0.1.64 'metal coordination analysis' diff --git a/i/IRI.cif b/i/IRI.cif index 010a2aa27b..7ea56b7db2 100644 --- a/i/IRI.cif +++ b/i/IRI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level IRI IRI "IRIDIUM HEXAMMINE ION" NON-POLYMER 24 6 . data_comp_IRI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IRI IR IR IR IR 0.00 20.829 -2.465 2.369 -IRI N1 N1 N N33 0 18.868 -2.689 2.559 -IRI N2 N2 N N33 0 21.173 -4.076 3.472 -IRI N3 N3 N N33 0 22.781 -2.395 2.043 -IRI N4 N4 N N33 0 20.656 -0.808 1.296 -IRI N5 N5 N N33 0 20.641 -3.499 0.690 -IRI N6 N6 N N33 0 20.932 -1.268 3.947 -IRI HN11 HN11 H H 0 18.427 -2.249 1.913 -IRI HN12 HN12 H H 0 18.577 -2.383 3.351 -IRI HN13 HN13 H H 0 18.643 -3.557 2.500 -IRI HN21 HN21 H H 0 20.420 -4.367 3.864 -IRI HN22 HN22 H H 0 21.770 -3.901 4.120 -IRI HN23 HN23 H H 0 21.503 -4.748 2.976 -IRI HN31 HN31 H H 0 22.963 -1.915 1.306 -IRI HN32 HN32 H H 0 23.109 -3.222 1.921 -IRI HN33 HN33 H H 0 23.221 -2.023 2.731 -IRI HN41 HN41 H H 0 19.851 -0.426 1.405 -IRI HN42 HN42 H H 0 20.766 -0.978 0.421 -IRI HN43 HN43 H H 0 21.280 -0.210 1.541 -IRI HN51 HN51 H H 0 19.908 -3.235 0.242 -IRI HN52 HN52 H H 0 20.566 -4.380 0.844 -IRI HN53 HN53 H H 0 21.351 -3.370 0.156 -IRI HN61 HN61 H H 0 20.186 -0.775 4.022 -IRI HN62 HN62 H H 0 21.625 -0.702 3.879 -IRI HN63 HN63 H H 0 21.029 -1.733 4.709 +IRI IR IR IR IR 0.00 20.776 -2.292 2.109 +IRI N1 N1 N N33 1 19.052 -3.131 2.611 +IRI N2 N2 N N33 1 21.708 -3.566 3.307 +IRI N3 N3 N N33 1 22.570 -1.542 1.733 +IRI N4 N4 N N33 1 19.996 -0.938 0.890 +IRI N5 N5 N N33 1 20.873 -3.499 0.541 +IRI N6 N6 N N33 1 20.518 -0.998 3.586 +IRI HN11 HN11 H H 0 18.350 -2.705 2.250 +IRI HN12 HN12 H H 0 18.946 -3.124 3.503 +IRI HN13 HN13 H H 0 19.026 -3.985 2.337 +IRI HN21 HN21 H H 0 21.122 -4.086 3.745 +IRI HN22 HN22 H H 0 22.199 -3.129 3.919 +IRI HN23 HN23 H H 0 22.262 -4.102 2.847 +IRI HN31 HN31 H H 0 22.514 -0.801 1.230 +IRI HN32 HN32 H H 0 23.082 -2.136 1.295 +IRI HN33 HN33 H H 0 22.991 -1.327 2.496 +IRI HN41 HN41 H H 0 19.122 -1.078 0.743 +IRI HN42 HN42 H H 0 20.413 -0.954 0.095 +IRI HN43 HN43 H H 0 20.090 -0.114 1.233 +IRI HN51 HN51 H H 0 20.063 -3.584 0.162 +IRI HN52 HN52 H H 0 21.157 -4.319 0.768 +IRI HN53 HN53 H H 0 21.434 -3.174 -0.081 +IRI HN61 HN61 H H 0 19.680 -0.675 3.579 +IRI HN62 HN62 H H 0 21.082 -0.303 3.508 +IRI HN63 HN63 H H 0 20.659 -1.380 4.386 loop_ _chem_comp_tree.comp_id @@ -118,12 +117,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IRI IR N1 SING n 1.98 0.02 1.98 0.02 -IRI IR N2 SING n 1.98 0.02 1.98 0.02 -IRI IR N3 SING n 1.98 0.02 1.98 0.02 -IRI IR N4 SING n 1.98 0.02 1.98 0.02 -IRI IR N5 SING n 1.98 0.02 1.98 0.02 -IRI IR N6 SING n 1.98 0.02 1.98 0.02 +IRI IR N1 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N2 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N3 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N4 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N5 SINGLE n 1.98 0.02 1.98 0.02 +IRI IR N6 SINGLE n 1.98 0.02 1.98 0.02 IRI N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 IRI N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 IRI N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 @@ -186,35 +185,29 @@ IRI HN52 N5 HN53 107.512 3.00 IRI HN61 N6 HN62 107.512 3.00 IRI HN61 N6 HN63 107.512 3.00 IRI HN62 N6 HN63 107.512 3.00 -IRI N3 IR N5 90.28 6.938 -IRI N3 IR N1 175.974 11.034 -IRI N3 IR N4 90.28 6.938 -IRI N3 IR N6 90.28 6.938 -IRI N3 IR N2 90.28 6.938 -IRI N5 IR N1 90.28 6.938 -IRI N5 IR N4 90.28 6.938 -IRI N5 IR N6 175.974 11.034 -IRI N5 IR N2 90.28 6.938 -IRI N1 IR N4 90.28 6.938 -IRI N1 IR N6 90.28 6.938 -IRI N1 IR N2 90.28 6.938 -IRI N4 IR N6 90.28 6.938 -IRI N4 IR N2 175.974 11.034 -IRI N6 IR N2 90.28 6.938 +IRI N5 IR N1 90.28 6.94 +IRI N5 IR N4 90.28 6.94 +IRI N5 IR N2 90.28 6.94 +IRI N5 IR N3 90.28 6.94 +IRI N5 IR N6 175.97 11.03 +IRI N1 IR N4 90.28 6.94 +IRI N1 IR N2 90.28 6.94 +IRI N1 IR N3 175.97 11.03 +IRI N1 IR N6 90.28 6.94 +IRI N4 IR N2 175.97 11.03 +IRI N4 IR N3 90.28 6.94 +IRI N4 IR N6 90.28 6.94 +IRI N2 IR N3 90.28 6.94 +IRI N2 IR N6 90.28 6.94 +IRI N3 IR N6 90.28 6.94 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -IRI acedrg 287 "dictionary generator" -IRI acedrg_database 12 "data source" -IRI rdkit 2019.09.1 "Chemoinformatics tool" -IRI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IRI servalcat 0.4.62 'optimization tool' +IRI acedrg 311 'dictionary generator' +IRI 'acedrg_database' 12 'data source' +IRI rdkit 2019.09.1 'Chemoinformatics tool' +IRI servalcat 0.4.93 'optimization tool' +IRI metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IRQ.cif b/i/IRQ.cif index 51727232b3..46cc3a3082 100644 --- a/i/IRQ.cif +++ b/i/IRQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level IRQ IRQ . NON-POLYMER 73 48 . data_comp_IRQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,80 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IRQ IR1 IR1 IR IR 2.00 -0.984 6.216 1.641 -IRQ C01 C01 C CR16 0 -1.285 3.954 -0.522 -IRQ C02 C02 C CR6 0 -1.099 3.431 -1.790 -IRQ C03 C03 C CR16 0 -1.082 4.344 -2.836 -IRQ C04 C04 C CR16 0 -1.237 5.694 -2.589 -IRQ C05 C05 C CR6 0 -1.429 6.124 -1.278 -IRQ C06 C06 C CR6 0 -1.609 7.559 -0.914 -IRQ C07 C07 C CR16 0 -2.246 8.475 -1.750 -IRQ C08 C08 C CR16 0 -2.383 9.784 -1.339 -IRQ C09 C09 C CR16 0 -1.910 10.152 -0.107 -IRQ C10 C10 C CR16 0 -1.307 9.196 0.675 -IRQ C11 C11 C CR16 0 -4.028 6.564 1.461 -IRQ C12 C12 C CR16 0 -5.138 5.837 1.102 -IRQ C13 C13 C CR16 0 -5.179 4.505 1.429 -IRQ C14 C14 C CR16 0 -4.108 3.942 2.094 -IRQ C15 C15 C CR6 0 -3.024 4.740 2.448 -IRQ C16 C16 C CR6 0 -1.827 4.201 3.156 -IRQ C17 C17 C CR6 0 -1.948 3.433 4.308 -IRQ C18 C18 C CR16 0 -0.836 2.941 4.959 -IRQ C19 C19 C CR6 0 0.406 3.235 4.454 -IRQ C20 C20 C CR16 0 0.542 3.997 3.318 -IRQ C21 C21 C CR6 -1 -0.572 4.515 2.663 -IRQ C22 C22 C CR16 0 1.776 6.240 0.274 -IRQ C23 C23 C CR16 0 2.787 7.111 -0.060 -IRQ C24 C24 C CR16 0 3.077 8.137 0.805 -IRQ C25 C25 C CR16 0 2.345 8.265 1.967 -IRQ C26 C26 C CR6 0 1.349 7.337 2.256 -IRQ C27 C27 C CR6 0 0.511 7.414 3.486 -IRQ C28 C28 C CR6 0 1.080 7.561 4.746 -IRQ C29 C29 C CR16 0 0.298 7.627 5.880 -IRQ C30 C30 C CR6 0 -1.064 7.529 5.746 -IRQ C31 C31 C CR16 0 -1.641 7.377 4.507 -IRQ C32 C32 C CR6 -1 -0.862 7.290 3.357 -IRQ C33 C33 C CH2 0 -0.931 1.947 -2.027 -IRQ C34 C34 C CR5 0 0.779 1.366 -3.807 -IRQ C35 C35 C CH2 0 2.268 1.519 -3.907 -IRQ C36 C36 C CH2 0 2.756 1.588 -2.475 -IRQ C37 C37 C CR5 0 1.520 1.460 -1.634 -IRQ F01 F01 F F 0 -1.850 7.590 6.854 -IRQ F02 F02 F F 0 2.425 7.658 4.903 -IRQ F03 F03 F F 0 1.513 2.759 5.085 -IRQ F04 F04 F F 0 -3.165 3.132 4.827 -IRQ N01 N01 N NR5 0 0.424 1.591 -2.480 -IRQ N02 N02 N NRD6 0 -1.435 5.254 -0.251 -IRQ N03 N03 N NRD6 0 -1.160 7.913 0.306 -IRQ N04 N04 N NRD6 0 -2.975 6.043 2.106 -IRQ N05 N05 N NRD6 0 1.051 6.341 1.398 -IRQ O01 O01 O O 0 -0.000 1.078 -4.722 -IRQ O02 O02 O O 0 1.463 1.263 -0.416 -IRQ H1 H1 H H 0 -1.303 3.349 0.203 -IRQ H2 H2 H H 0 -0.958 4.042 -3.722 -IRQ H3 H3 H H 0 -1.227 6.311 -3.303 -IRQ H4 H4 H H 0 -2.566 8.209 -2.597 -IRQ H5 H5 H H 0 -2.802 10.416 -1.899 -IRQ H6 H6 H H 0 -1.995 11.041 0.198 -IRQ H7 H7 H H 0 -0.980 9.453 1.521 -IRQ H8 H8 H H 0 -3.999 7.481 1.236 -IRQ H9 H9 H H 0 -5.854 6.244 0.643 -IRQ H10 H10 H H 0 -5.926 3.978 1.198 -IRQ H11 H11 H H 0 -4.122 3.030 2.334 -IRQ H12 H12 H H 0 -0.927 2.424 5.723 -IRQ H13 H13 H H 0 1.409 4.183 3.000 -IRQ H14 H14 H H 0 1.576 5.534 -0.319 -IRQ H15 H15 H H 0 3.268 7.005 -0.864 -IRQ H16 H16 H H 0 3.763 8.751 0.604 -IRQ H17 H17 H H 0 2.535 8.960 2.576 -IRQ H18 H18 H H 0 0.686 7.733 6.716 -IRQ H19 H19 H H 0 -2.579 7.310 4.452 -IRQ H20 H20 H H 0 -1.125 1.462 -1.199 -IRQ H21 H21 H H 0 -1.581 1.660 -2.700 -IRQ H22 H22 H H 0 2.498 2.331 -4.391 -IRQ H23 H23 H H 0 2.660 0.758 -4.369 -IRQ H24 H24 H H 0 3.202 2.436 -2.301 -IRQ H25 H25 H H 0 3.376 0.863 -2.284 +IRQ IR1 IR1 IR IR 2.00 -0.984 6.201 1.689 +IRQ C01 C01 C CR16 0 -1.031 3.969 -0.482 +IRQ C02 C02 C CR6 0 -1.155 3.359 -1.716 +IRQ C03 C03 C CR16 0 -1.457 4.190 -2.786 +IRQ C04 C04 C CR16 0 -1.623 5.547 -2.594 +IRQ C05 C05 C CR6 0 -1.481 6.073 -1.310 +IRQ C06 C06 C CR6 0 -1.635 7.521 -0.974 +IRQ C07 C07 C CR16 0 -1.941 8.514 -1.909 +IRQ C08 C08 C CR16 0 -2.059 9.822 -1.490 +IRQ C09 C09 C CR16 0 -1.875 10.124 -0.166 +IRQ C10 C10 C CR16 0 -1.576 9.102 0.701 +IRQ C11 C11 C CR16 0 -4.021 6.325 1.696 +IRQ C12 C12 C CR16 0 -5.292 6.018 2.116 +IRQ C13 C13 C CR16 0 -5.456 4.959 2.970 +IRQ C14 C14 C CR16 0 -4.351 4.242 3.383 +IRQ C15 C15 C CR6 0 -3.087 4.595 2.908 +IRQ C16 C16 C CR6 0 -1.797 3.931 3.273 +IRQ C17 C17 C CR6 0 -1.684 2.735 3.983 +IRQ C18 C18 C CR16 0 -0.447 2.190 4.263 +IRQ C19 C19 C CR6 0 0.681 2.835 3.819 +IRQ C20 C20 C CR16 0 0.588 4.008 3.108 +IRQ C21 C21 C CR6 -1 -0.649 4.560 2.819 +IRQ C22 C22 C CR16 0 1.814 6.325 0.509 +IRQ C23 C23 C CR16 0 3.146 6.652 0.448 +IRQ C24 C24 C CR16 0 3.676 7.415 1.456 +IRQ C25 C25 C CR16 0 2.863 7.826 2.494 +IRQ C26 C26 C CR6 0 1.514 7.470 2.494 +IRQ C27 C27 C CR6 0 0.512 7.826 3.546 +IRQ C28 C28 C CR6 0 0.748 8.685 4.620 +IRQ C29 C29 C CR16 0 -0.245 8.962 5.538 +IRQ C30 C30 C CR6 0 -1.481 8.387 5.377 +IRQ C31 C31 C CR16 0 -1.734 7.545 4.321 +IRQ C32 C32 C CR6 -1 -0.746 7.264 3.391 +IRQ C33 C33 C CH2 0 -0.964 1.869 -1.893 +IRQ C34 C34 C CR5 0 0.637 1.273 -3.763 +IRQ C35 C35 C CH2 0 2.091 0.931 -3.898 +IRQ C36 C36 C CH2 0 2.677 1.118 -2.515 +IRQ C37 C37 C CR5 0 1.512 1.448 -1.630 +IRQ F01 F01 F F 0 -2.464 8.656 6.278 +IRQ F02 F02 F F 0 1.946 9.281 4.829 +IRQ F03 F03 F F 0 1.903 2.303 4.090 +IRQ F04 F04 F F 0 -2.762 2.055 4.444 +IRQ N01 N01 N NR5 0 0.370 1.533 -2.421 +IRQ N02 N02 N NRD6 1 -1.187 5.278 -0.263 +IRQ N03 N03 N NRD6 1 -1.453 7.817 0.327 +IRQ N04 N04 N NRD6 1 -2.927 5.652 2.085 +IRQ N05 N05 N NRD6 1 1.000 6.709 1.505 +IRQ O01 O01 O O 0 -0.190 1.313 -4.681 +IRQ O02 O02 O O 0 1.548 1.624 -0.407 +IRQ H1 H1 H H 0 -0.825 3.420 0.259 +IRQ H2 H2 H H 0 -1.551 3.826 -3.652 +IRQ H3 H3 H H 0 -1.829 6.103 -3.327 +IRQ H4 H4 H H 0 -2.066 8.301 -2.816 +IRQ H5 H5 H H 0 -2.265 10.502 -2.110 +IRQ H6 H6 H H 0 -1.951 11.012 0.143 +IRQ H7 H7 H H 0 -1.450 9.313 1.610 +IRQ H8 H8 H H 0 -3.908 7.054 1.110 +IRQ H9 H9 H H 0 -6.032 6.523 1.822 +IRQ H10 H10 H H 0 -6.316 4.722 3.276 +IRQ H11 H11 H H 0 -4.459 3.519 3.966 +IRQ H12 H12 H H 0 -0.381 1.399 4.742 +IRQ H13 H13 H H 0 1.379 4.425 2.818 +IRQ H14 H14 H H 0 1.451 5.801 -0.184 +IRQ H15 H15 H H 0 3.682 6.359 -0.270 +IRQ H16 H16 H H 0 4.587 7.656 1.443 +IRQ H17 H17 H H 0 3.221 8.347 3.183 +IRQ H18 H18 H H 0 -0.078 9.529 6.252 +IRQ H19 H19 H H 0 -2.591 7.167 4.238 +IRQ H20 H20 H H 0 -1.086 1.423 -1.030 +IRQ H21 H21 H H 0 -1.649 1.529 -2.504 +IRQ H22 H22 H H 0 2.523 1.522 -4.538 +IRQ H23 H23 H H 0 2.200 0.012 -4.197 +IRQ H24 H24 H H 0 3.327 1.842 -2.510 +IRQ H25 H25 H H 0 3.116 0.303 -2.213 loop_ _chem_comp_acedrg.comp_id @@ -184,12 +183,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IRQ N02 IR1 SING n 2.15 0.03 2.15 0.03 -IRQ N03 IR1 SING n 2.15 0.03 2.15 0.03 -IRQ N05 IR1 SING n 2.04 0.03 2.04 0.03 -IRQ IR1 N04 SING n 2.04 0.03 2.04 0.03 -IRQ IR1 C21 SING n 2.01 0.02 2.01 0.02 -IRQ IR1 C32 SING n 2.01 0.02 2.01 0.02 +IRQ N02 IR1 SINGLE n 2.15 0.03 2.15 0.03 +IRQ N03 IR1 SINGLE n 2.15 0.03 2.15 0.03 +IRQ N05 IR1 SINGLE n 2.04 0.03 2.04 0.03 +IRQ IR1 N04 SINGLE n 2.04 0.03 2.04 0.03 +IRQ IR1 C21 SINGLE n 2.01 0.02 2.01 0.02 +IRQ IR1 C32 SINGLE n 2.01 0.02 2.01 0.02 IRQ C34 O01 DOUBLE n 1.232 0.0175 1.232 0.0175 IRQ C34 C35 SINGLE n 1.500 0.0100 1.500 0.0100 IRQ C35 C36 SINGLE n 1.514 0.0100 1.514 0.0100 @@ -275,144 +274,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -IRQ C02 C01 N02 124.292 1.50 -IRQ C02 C01 H1 117.915 1.50 -IRQ N02 C01 H1 117.792 1.50 -IRQ C03 C02 C33 121.845 1.50 -IRQ C03 C02 C01 116.647 1.50 -IRQ C33 C02 C01 121.508 1.56 -IRQ C04 C03 C02 120.542 1.50 -IRQ C04 C03 H2 119.594 1.50 -IRQ C02 C03 H2 119.865 1.50 -IRQ C03 C04 C05 119.004 1.50 -IRQ C03 C04 H3 120.511 1.50 -IRQ C05 C04 H3 120.485 1.50 -IRQ C04 C05 C06 121.498 1.50 -IRQ C04 C05 N02 121.756 1.50 -IRQ C06 C05 N02 116.745 1.50 -IRQ C07 C06 C05 121.334 1.50 -IRQ C07 C06 N03 122.085 1.50 -IRQ C05 C06 N03 116.581 1.50 -IRQ C08 C07 C06 119.060 1.50 -IRQ C08 C07 H4 120.573 1.50 -IRQ C06 C07 H4 120.367 1.50 -IRQ C07 C08 C09 119.277 1.50 -IRQ C07 C08 H5 120.268 1.50 -IRQ C09 C08 H5 120.455 1.50 -IRQ C08 C09 C10 118.494 1.50 -IRQ C08 C09 H6 120.818 1.50 -IRQ C10 C09 H6 120.683 1.50 -IRQ C09 C10 N03 123.665 1.50 -IRQ C09 C10 H7 118.470 1.50 -IRQ N03 C10 H7 117.868 1.86 -IRQ N04 C11 C12 123.660 1.50 -IRQ N04 C11 H8 117.868 1.86 -IRQ C12 C11 H8 118.470 1.50 -IRQ C11 C12 C13 118.490 1.50 -IRQ C11 C12 H9 120.683 1.50 -IRQ C13 C12 H9 120.818 1.50 -IRQ C12 C13 C14 119.268 1.50 -IRQ C12 C13 H10 120.459 1.50 -IRQ C14 C13 H10 120.272 1.50 -IRQ C15 C14 C13 119.290 1.50 -IRQ C15 C14 H11 120.202 1.50 -IRQ C13 C14 H11 120.508 1.50 -IRQ N04 C15 C16 116.843 1.81 -IRQ N04 C15 C14 121.448 1.50 -IRQ C16 C15 C14 121.708 1.50 -IRQ C21 C16 C15 119.575 1.87 -IRQ C21 C16 C17 120.651 2.08 -IRQ C15 C16 C17 119.775 1.50 -IRQ C16 C17 C18 120.656 1.61 -IRQ C16 C17 F04 120.735 1.50 -IRQ C18 C17 F04 118.608 1.50 -IRQ C19 C18 C17 117.517 1.50 -IRQ C19 C18 H12 121.329 1.50 -IRQ C17 C18 H12 121.154 1.50 -IRQ C20 C19 F03 120.542 2.71 -IRQ C20 C19 C18 119.875 1.50 -IRQ F03 C19 C18 119.583 1.50 -IRQ C21 C20 C19 120.651 2.08 -IRQ C21 C20 H13 120.364 1.50 -IRQ C19 C20 H13 118.985 1.50 -IRQ C20 C21 C16 120.651 3.00 -IRQ C23 C22 N05 123.660 1.50 -IRQ C23 C22 H14 118.470 1.50 -IRQ N05 C22 H14 117.868 1.86 -IRQ C22 C23 C24 118.490 1.50 -IRQ C22 C23 H15 120.683 1.50 -IRQ C24 C23 H15 120.818 1.50 -IRQ C23 C24 C25 119.268 1.50 -IRQ C23 C24 H16 120.459 1.50 -IRQ C25 C24 H16 120.272 1.50 -IRQ C24 C25 C26 119.290 1.50 -IRQ C24 C25 H17 120.508 1.50 -IRQ C26 C25 H17 120.202 1.50 -IRQ N05 C26 C25 121.448 1.50 -IRQ N05 C26 C27 116.843 1.81 -IRQ C25 C26 C27 121.708 1.50 -IRQ C26 C27 C32 119.575 1.87 -IRQ C26 C27 C28 119.775 1.50 -IRQ C32 C27 C28 120.651 2.08 -IRQ C27 C28 F02 120.735 1.50 -IRQ C27 C28 C29 120.656 1.61 -IRQ F02 C28 C29 118.608 1.50 -IRQ C28 C29 C30 117.517 1.50 -IRQ C28 C29 H18 121.154 1.50 -IRQ C30 C29 H18 121.329 1.50 -IRQ C31 C30 C29 119.875 1.50 -IRQ C31 C30 F01 120.542 2.71 -IRQ C29 C30 F01 119.583 1.50 -IRQ C32 C31 C30 120.651 2.08 -IRQ C32 C31 H19 120.364 1.50 -IRQ C30 C31 H19 118.985 1.50 -IRQ C27 C32 C31 120.651 3.00 -IRQ N01 C33 C02 112.614 2.48 -IRQ N01 C33 H20 108.988 1.50 -IRQ N01 C33 H21 108.988 1.50 -IRQ C02 C33 H20 108.957 1.50 -IRQ C02 C33 H21 108.957 1.50 -IRQ H20 C33 H21 107.948 1.50 -IRQ O01 C34 C35 127.255 2.53 -IRQ O01 C34 N01 124.489 1.50 -IRQ C35 C34 N01 108.256 1.50 -IRQ C34 C35 C36 105.304 1.50 -IRQ C34 C35 H22 110.633 1.50 -IRQ C34 C35 H23 110.633 1.50 -IRQ C36 C35 H22 110.857 1.50 -IRQ C36 C35 H23 110.857 1.50 -IRQ H22 C35 H23 108.814 1.50 -IRQ C35 C36 C37 105.304 1.50 -IRQ C35 C36 H24 110.857 1.50 -IRQ C35 C36 H25 110.857 1.50 -IRQ C37 C36 H24 110.633 1.50 -IRQ C37 C36 H25 110.633 1.50 -IRQ H24 C36 H25 108.814 1.50 -IRQ C36 C37 N01 108.256 1.50 -IRQ C36 C37 O02 127.255 2.53 -IRQ N01 C37 O02 124.489 1.50 -IRQ C34 N01 C33 123.622 1.50 -IRQ C34 N01 C37 112.757 1.50 -IRQ C33 N01 C37 123.622 1.50 -IRQ C05 N02 C01 117.758 1.50 -IRQ C06 N03 C10 117.421 1.50 -IRQ C11 N04 C15 117.855 1.50 -IRQ C22 N05 C26 117.855 1.50 -IRQ N02 IR1 C21 97.339 4.177 -IRQ N02 IR1 C32 172.9 3.317 -IRQ N02 IR1 N03 77.379 5.808 -IRQ N02 IR1 N04 92.707 4.984 -IRQ N02 IR1 N05 92.707 4.984 -IRQ C21 IR1 C32 88.152 2.823 -IRQ C21 IR1 N03 172.9 3.317 -IRQ C21 IR1 N04 87.516 7.246 -IRQ C21 IR1 N05 87.516 7.246 -IRQ C32 IR1 N03 97.339 4.177 -IRQ C32 IR1 N04 87.516 7.246 -IRQ C32 IR1 N05 87.516 7.246 -IRQ N03 IR1 N04 92.707 4.984 -IRQ N03 IR1 N05 92.707 4.984 -IRQ N04 IR1 N05 172.638 2.235 +IRQ IR1 N02 C05 121.1210 5.0 +IRQ IR1 N02 C01 121.1210 5.0 +IRQ IR1 N03 C06 121.2895 5.0 +IRQ IR1 N03 C10 121.2895 5.0 +IRQ IR1 N05 C22 121.0725 5.0 +IRQ IR1 N05 C26 121.0725 5.0 +IRQ IR1 N04 C11 121.0725 5.0 +IRQ IR1 N04 C15 121.0725 5.0 +IRQ IR1 C21 C20 119.6745 5.0 +IRQ IR1 C21 C16 119.6745 5.0 +IRQ IR1 C32 C27 119.6745 5.0 +IRQ IR1 C32 C31 119.6745 5.0 +IRQ C02 C01 N02 124.292 1.50 +IRQ C02 C01 H1 117.915 1.50 +IRQ N02 C01 H1 117.792 1.50 +IRQ C03 C02 C33 121.845 1.50 +IRQ C03 C02 C01 116.647 1.50 +IRQ C33 C02 C01 121.508 1.56 +IRQ C04 C03 C02 120.542 1.50 +IRQ C04 C03 H2 119.594 1.50 +IRQ C02 C03 H2 119.865 1.50 +IRQ C03 C04 C05 119.004 1.50 +IRQ C03 C04 H3 120.511 1.50 +IRQ C05 C04 H3 120.485 1.50 +IRQ C04 C05 C06 121.498 1.50 +IRQ C04 C05 N02 121.756 1.50 +IRQ C06 C05 N02 116.745 1.50 +IRQ C07 C06 C05 121.334 1.50 +IRQ C07 C06 N03 122.085 1.50 +IRQ C05 C06 N03 116.581 1.50 +IRQ C08 C07 C06 119.060 1.50 +IRQ C08 C07 H4 120.573 1.50 +IRQ C06 C07 H4 120.367 1.50 +IRQ C07 C08 C09 119.277 1.50 +IRQ C07 C08 H5 120.268 1.50 +IRQ C09 C08 H5 120.455 1.50 +IRQ C08 C09 C10 118.494 1.50 +IRQ C08 C09 H6 120.818 1.50 +IRQ C10 C09 H6 120.683 1.50 +IRQ C09 C10 N03 123.665 1.50 +IRQ C09 C10 H7 118.470 1.50 +IRQ N03 C10 H7 117.868 1.86 +IRQ N04 C11 C12 123.660 1.50 +IRQ N04 C11 H8 117.868 1.86 +IRQ C12 C11 H8 118.470 1.50 +IRQ C11 C12 C13 118.490 1.50 +IRQ C11 C12 H9 120.683 1.50 +IRQ C13 C12 H9 120.818 1.50 +IRQ C12 C13 C14 119.268 1.50 +IRQ C12 C13 H10 120.459 1.50 +IRQ C14 C13 H10 120.272 1.50 +IRQ C15 C14 C13 119.290 1.50 +IRQ C15 C14 H11 120.202 1.50 +IRQ C13 C14 H11 120.508 1.50 +IRQ N04 C15 C16 116.843 1.81 +IRQ N04 C15 C14 121.448 1.50 +IRQ C16 C15 C14 121.708 1.50 +IRQ C21 C16 C15 119.575 1.87 +IRQ C21 C16 C17 120.651 2.08 +IRQ C15 C16 C17 119.775 1.50 +IRQ C16 C17 C18 120.656 1.61 +IRQ C16 C17 F04 120.735 1.50 +IRQ C18 C17 F04 118.608 1.50 +IRQ C19 C18 C17 117.517 1.50 +IRQ C19 C18 H12 121.329 1.50 +IRQ C17 C18 H12 121.154 1.50 +IRQ C20 C19 F03 120.542 2.71 +IRQ C20 C19 C18 119.875 1.50 +IRQ F03 C19 C18 119.583 1.50 +IRQ C21 C20 C19 120.651 2.08 +IRQ C21 C20 H13 120.364 1.50 +IRQ C19 C20 H13 118.985 1.50 +IRQ C20 C21 C16 120.651 3.00 +IRQ C23 C22 N05 123.660 1.50 +IRQ C23 C22 H14 118.470 1.50 +IRQ N05 C22 H14 117.868 1.86 +IRQ C22 C23 C24 118.490 1.50 +IRQ C22 C23 H15 120.683 1.50 +IRQ C24 C23 H15 120.818 1.50 +IRQ C23 C24 C25 119.268 1.50 +IRQ C23 C24 H16 120.459 1.50 +IRQ C25 C24 H16 120.272 1.50 +IRQ C24 C25 C26 119.290 1.50 +IRQ C24 C25 H17 120.508 1.50 +IRQ C26 C25 H17 120.202 1.50 +IRQ N05 C26 C25 121.448 1.50 +IRQ N05 C26 C27 116.843 1.81 +IRQ C25 C26 C27 121.708 1.50 +IRQ C26 C27 C32 119.575 1.87 +IRQ C26 C27 C28 119.775 1.50 +IRQ C32 C27 C28 120.651 2.08 +IRQ C27 C28 F02 120.735 1.50 +IRQ C27 C28 C29 120.656 1.61 +IRQ F02 C28 C29 118.608 1.50 +IRQ C28 C29 C30 117.517 1.50 +IRQ C28 C29 H18 121.154 1.50 +IRQ C30 C29 H18 121.329 1.50 +IRQ C31 C30 C29 119.875 1.50 +IRQ C31 C30 F01 120.542 2.71 +IRQ C29 C30 F01 119.583 1.50 +IRQ C32 C31 C30 120.651 2.08 +IRQ C32 C31 H19 120.364 1.50 +IRQ C30 C31 H19 118.985 1.50 +IRQ C27 C32 C31 120.651 3.00 +IRQ N01 C33 C02 112.614 2.48 +IRQ N01 C33 H20 108.988 1.50 +IRQ N01 C33 H21 108.988 1.50 +IRQ C02 C33 H20 108.957 1.50 +IRQ C02 C33 H21 108.957 1.50 +IRQ H20 C33 H21 107.948 1.50 +IRQ O01 C34 C35 127.255 2.53 +IRQ O01 C34 N01 124.489 1.50 +IRQ C35 C34 N01 108.256 1.50 +IRQ C34 C35 C36 105.304 1.50 +IRQ C34 C35 H22 110.633 1.50 +IRQ C34 C35 H23 110.633 1.50 +IRQ C36 C35 H22 110.857 1.50 +IRQ C36 C35 H23 110.857 1.50 +IRQ H22 C35 H23 108.814 1.50 +IRQ C35 C36 C37 105.304 1.50 +IRQ C35 C36 H24 110.857 1.50 +IRQ C35 C36 H25 110.857 1.50 +IRQ C37 C36 H24 110.633 1.50 +IRQ C37 C36 H25 110.633 1.50 +IRQ H24 C36 H25 108.814 1.50 +IRQ C36 C37 N01 108.256 1.50 +IRQ C36 C37 O02 127.255 2.53 +IRQ N01 C37 O02 124.489 1.50 +IRQ C34 N01 C33 123.622 1.50 +IRQ C34 N01 C37 112.757 1.50 +IRQ C33 N01 C37 123.622 1.50 +IRQ C05 N02 C01 117.758 1.50 +IRQ C06 N03 C10 117.421 1.50 +IRQ C11 N04 C15 117.855 1.50 +IRQ C22 N05 C26 117.855 1.50 +IRQ N02 IR1 C21 97.34 4.18 +IRQ N02 IR1 C32 172.9 3.32 +IRQ N02 IR1 N03 77.38 5.81 +IRQ N02 IR1 N04 92.71 4.98 +IRQ N02 IR1 N05 92.71 4.98 +IRQ C21 IR1 C32 88.15 2.82 +IRQ C21 IR1 N03 172.9 3.32 +IRQ C21 IR1 N04 87.52 7.25 +IRQ C21 IR1 N05 87.52 7.25 +IRQ C32 IR1 N03 97.34 4.18 +IRQ C32 IR1 N04 87.52 7.25 +IRQ C32 IR1 N05 87.52 7.25 +IRQ N03 IR1 N04 92.71 4.98 +IRQ N03 IR1 N05 92.71 4.98 +IRQ N04 IR1 N05 172.64 2.23 loop_ _chem_comp_tor.comp_id @@ -424,165 +435,160 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -IRQ const_sp2_sp2_1 N02 C01 C02 C03 0.000 0.0 1 -IRQ const_sp2_sp2_4 H1 C01 C02 C33 0.000 0.0 1 -IRQ const_117 C02 C01 N02 C05 0.000 0.0 1 -IRQ const_121 N04 C11 C12 C13 0.000 0.0 1 -IRQ const_124 H8 C11 C12 H9 0.000 0.0 1 -IRQ const_37 C12 C11 N04 C15 0.000 0.0 1 -IRQ const_49 C11 C12 C13 C14 0.000 0.0 1 -IRQ const_52 H9 C12 C13 H10 0.000 0.0 1 -IRQ const_45 C12 C13 C14 C15 0.000 0.0 1 -IRQ const_48 H10 C13 C14 H11 0.000 0.0 1 -IRQ const_41 C13 C14 C15 N04 0.000 0.0 1 -IRQ const_44 H11 C14 C15 C16 0.000 0.0 1 -IRQ sp2_sp2_129 C14 C15 C16 C17 180.000 5.0 2 -IRQ sp2_sp2_132 N04 C15 C16 C21 180.000 5.0 2 -IRQ const_39 C14 C15 N04 C11 0.000 0.0 1 -IRQ const_133 C21 C16 C17 C18 0.000 0.0 1 -IRQ const_136 C15 C16 C17 F04 0.000 0.0 1 -IRQ const_53 C17 C16 C21 C20 0.000 0.0 1 -IRQ const_65 C16 C17 C18 C19 0.000 0.0 1 -IRQ const_68 F04 C17 C18 H12 0.000 0.0 1 -IRQ const_61 C17 C18 C19 C20 0.000 0.0 1 -IRQ const_64 H12 C18 C19 F03 0.000 0.0 1 -IRQ const_57 C18 C19 C20 C21 0.000 0.0 1 -IRQ const_60 F03 C19 C20 H13 0.000 0.0 1 -IRQ const_55 C19 C20 C21 C16 0.000 0.0 1 -IRQ const_sp2_sp2_5 C01 C02 C03 C04 0.000 0.0 1 -IRQ const_sp2_sp2_8 C33 C02 C03 H2 0.000 0.0 1 -IRQ sp2_sp3_20 C03 C02 C33 N01 -90.000 20.0 6 -IRQ const_69 N05 C22 C23 C24 0.000 0.0 1 -IRQ const_72 H14 C22 C23 H15 0.000 0.0 1 -IRQ const_119 C23 C22 N05 C26 0.000 0.0 1 -IRQ const_73 C22 C23 C24 C25 0.000 0.0 1 -IRQ const_76 H15 C23 C24 H16 0.000 0.0 1 -IRQ const_77 C23 C24 C25 C26 0.000 0.0 1 -IRQ const_80 H16 C24 C25 H17 0.000 0.0 1 -IRQ const_81 C24 C25 C26 N05 0.000 0.0 1 -IRQ const_84 H17 C25 C26 C27 0.000 0.0 1 -IRQ sp2_sp2_125 C25 C26 C27 C28 180.000 5.0 2 -IRQ sp2_sp2_128 N05 C26 C27 C32 180.000 5.0 2 -IRQ const_85 C25 C26 N05 C22 0.000 0.0 1 -IRQ const_137 C32 C27 C28 C29 0.000 0.0 1 -IRQ const_140 C26 C27 C28 F02 0.000 0.0 1 -IRQ const_87 C28 C27 C32 C31 0.000 0.0 1 -IRQ const_99 C27 C28 C29 C30 0.000 0.0 1 -IRQ const_102 F02 C28 C29 H18 0.000 0.0 1 -IRQ const_95 C28 C29 C30 C31 0.000 0.0 1 -IRQ const_98 H18 C29 C30 F01 0.000 0.0 1 -IRQ const_91 C29 C30 C31 C32 0.000 0.0 1 -IRQ const_94 F01 C30 C31 H19 0.000 0.0 1 -IRQ const_sp2_sp2_9 C02 C03 C04 C05 0.000 0.0 1 -IRQ const_12 H2 C03 C04 H3 0.000 0.0 1 -IRQ const_89 C30 C31 C32 C27 0.000 0.0 1 -IRQ sp2_sp3_14 C34 N01 C33 C02 -90.000 20.0 6 -IRQ sp2_sp3_4 O01 C34 C35 C36 180.000 20.0 6 -IRQ sp2_sp2_107 C35 C34 N01 C37 0.000 5.0 1 -IRQ sp2_sp2_110 O01 C34 N01 C33 0.000 5.0 1 -IRQ sp3_sp3_1 C34 C35 C36 C37 -60.000 10.0 3 -IRQ sp2_sp3_10 O02 C37 C36 C35 180.000 20.0 6 -IRQ sp2_sp2_103 C36 C37 N01 C34 0.000 5.0 1 -IRQ sp2_sp2_106 O02 C37 N01 C33 0.000 5.0 1 -IRQ const_13 C03 C04 C05 N02 0.000 0.0 1 -IRQ const_16 H3 C04 C05 C06 0.000 0.0 1 -IRQ const_17 C04 C05 N02 C01 0.000 0.0 1 -IRQ sp2_sp2_111 C04 C05 C06 C07 180.000 5.0 2 -IRQ sp2_sp2_114 N02 C05 C06 N03 180.000 5.0 2 -IRQ const_115 C07 C06 N03 C10 0.000 0.0 1 -IRQ const_19 N03 C06 C07 C08 0.000 0.0 1 -IRQ const_22 C05 C06 C07 H4 0.000 0.0 1 -IRQ const_23 C06 C07 C08 C09 0.000 0.0 1 -IRQ const_26 H4 C07 C08 H5 0.000 0.0 1 -IRQ const_27 C07 C08 C09 C10 0.000 0.0 1 -IRQ const_30 H5 C08 C09 H6 0.000 0.0 1 -IRQ const_31 C08 C09 C10 N03 0.000 0.0 1 -IRQ const_34 H6 C09 C10 H7 0.000 0.0 1 -IRQ const_35 C09 C10 N03 C06 0.000 0.0 1 +IRQ const_0 N02 C01 C02 C33 180.000 0.0 1 +IRQ const_1 C02 C01 N02 C05 0.000 0.0 1 +IRQ const_2 N04 C11 C12 C13 0.000 0.0 1 +IRQ const_3 C12 C11 N04 C15 0.000 0.0 1 +IRQ const_4 C11 C12 C13 C14 0.000 0.0 1 +IRQ const_5 C12 C13 C14 C15 0.000 0.0 1 +IRQ const_6 C13 C14 C15 N04 0.000 0.0 1 +IRQ sp2_sp2_1 N04 C15 C16 C21 180.000 5.0 2 +IRQ const_7 C16 C15 N04 C11 180.000 0.0 1 +IRQ const_8 C21 C16 C17 F04 180.000 0.0 1 +IRQ const_9 C15 C16 C21 C20 180.000 0.0 1 +IRQ const_10 F04 C17 C18 C19 180.000 0.0 1 +IRQ const_11 C17 C18 C19 F03 180.000 0.0 1 +IRQ const_12 F03 C19 C20 C21 180.000 0.0 1 +IRQ const_13 C19 C20 C21 C16 0.000 0.0 1 +IRQ const_14 C33 C02 C03 C04 180.000 0.0 1 +IRQ sp2_sp3_1 C03 C02 C33 N01 -90.000 20.0 6 +IRQ const_15 N05 C22 C23 C24 0.000 0.0 1 +IRQ const_16 C23 C22 N05 C26 0.000 0.0 1 +IRQ const_17 C22 C23 C24 C25 0.000 0.0 1 +IRQ const_18 C23 C24 C25 C26 0.000 0.0 1 +IRQ const_19 C24 C25 C26 N05 0.000 0.0 1 +IRQ sp2_sp2_2 N05 C26 C27 C32 180.000 5.0 2 +IRQ const_20 C25 C26 N05 C22 0.000 0.0 1 +IRQ const_21 C26 C27 C28 F02 0.000 0.0 1 +IRQ const_22 C26 C27 C32 C31 180.000 0.0 1 +IRQ const_23 F02 C28 C29 C30 180.000 0.0 1 +IRQ const_24 C28 C29 C30 F01 180.000 0.0 1 +IRQ const_25 F01 C30 C31 C32 180.000 0.0 1 +IRQ const_26 C02 C03 C04 C05 0.000 0.0 1 +IRQ const_27 C30 C31 C32 C27 0.000 0.0 1 +IRQ sp2_sp3_2 C34 N01 C33 C02 -90.000 20.0 6 +IRQ sp2_sp3_3 O01 C34 C35 C36 180.000 20.0 6 +IRQ sp2_sp2_3 O01 C34 N01 C33 0.000 5.0 1 +IRQ sp3_sp3_1 C34 C35 C36 C37 -60.000 10.0 3 +IRQ sp2_sp3_4 O02 C37 C36 C35 180.000 20.0 6 +IRQ sp2_sp2_4 O02 C37 N01 C33 0.000 5.0 1 +IRQ const_28 C03 C04 C05 C06 180.000 0.0 1 +IRQ const_29 C04 C05 N02 C01 0.000 0.0 1 +IRQ sp2_sp2_5 C04 C05 C06 C07 180.000 5.0 2 +IRQ const_30 C07 C06 N03 C10 0.000 0.0 1 +IRQ const_31 C05 C06 C07 C08 180.000 0.0 1 +IRQ const_32 C06 C07 C08 C09 0.000 0.0 1 +IRQ const_33 C07 C08 C09 C10 0.000 0.0 1 +IRQ const_34 C08 C09 C10 N03 0.000 0.0 1 +IRQ const_35 C09 C10 N03 C06 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -IRQ plan-1 C01 0.020 -IRQ plan-1 C02 0.020 -IRQ plan-1 C03 0.020 -IRQ plan-1 C04 0.020 -IRQ plan-1 C05 0.020 -IRQ plan-1 C06 0.020 -IRQ plan-1 C33 0.020 -IRQ plan-1 H1 0.020 -IRQ plan-1 H2 0.020 -IRQ plan-1 H3 0.020 -IRQ plan-1 N02 0.020 -IRQ plan-2 C11 0.020 -IRQ plan-2 C12 0.020 -IRQ plan-2 C13 0.020 -IRQ plan-2 C14 0.020 -IRQ plan-2 C15 0.020 -IRQ plan-2 C16 0.020 -IRQ plan-2 H10 0.020 -IRQ plan-2 H11 0.020 -IRQ plan-2 H8 0.020 -IRQ plan-2 H9 0.020 -IRQ plan-2 N04 0.020 -IRQ plan-3 C15 0.020 -IRQ plan-3 C16 0.020 -IRQ plan-3 C17 0.020 -IRQ plan-3 C18 0.020 -IRQ plan-3 C19 0.020 -IRQ plan-3 C20 0.020 -IRQ plan-3 C21 0.020 -IRQ plan-3 F03 0.020 -IRQ plan-3 F04 0.020 -IRQ plan-3 H12 0.020 -IRQ plan-3 H13 0.020 -IRQ plan-4 C22 0.020 -IRQ plan-4 C23 0.020 -IRQ plan-4 C24 0.020 -IRQ plan-4 C25 0.020 -IRQ plan-4 C26 0.020 -IRQ plan-4 C27 0.020 -IRQ plan-4 H14 0.020 -IRQ plan-4 H15 0.020 -IRQ plan-4 H16 0.020 -IRQ plan-4 H17 0.020 -IRQ plan-4 N05 0.020 -IRQ plan-5 C26 0.020 -IRQ plan-5 C27 0.020 -IRQ plan-5 C28 0.020 -IRQ plan-5 C29 0.020 -IRQ plan-5 C30 0.020 -IRQ plan-5 C31 0.020 -IRQ plan-5 C32 0.020 -IRQ plan-5 F01 0.020 -IRQ plan-5 F02 0.020 -IRQ plan-5 H18 0.020 -IRQ plan-5 H19 0.020 -IRQ plan-6 C05 0.020 -IRQ plan-6 C06 0.020 -IRQ plan-6 C07 0.020 -IRQ plan-6 C08 0.020 -IRQ plan-6 C09 0.020 -IRQ plan-6 C10 0.020 -IRQ plan-6 H4 0.020 -IRQ plan-6 H5 0.020 -IRQ plan-6 H6 0.020 -IRQ plan-6 H7 0.020 -IRQ plan-6 N03 0.020 -IRQ plan-7 C34 0.020 -IRQ plan-7 C35 0.020 -IRQ plan-7 N01 0.020 -IRQ plan-7 O01 0.020 -IRQ plan-8 C36 0.020 -IRQ plan-8 C37 0.020 -IRQ plan-8 N01 0.020 -IRQ plan-8 O02 0.020 -IRQ plan-9 C33 0.020 -IRQ plan-9 C34 0.020 -IRQ plan-9 C37 0.020 -IRQ plan-9 N01 0.020 +IRQ plan-10 IR1 0.060 +IRQ plan-10 N02 0.060 +IRQ plan-10 C05 0.060 +IRQ plan-10 C01 0.060 +IRQ plan-11 IR1 0.060 +IRQ plan-11 N03 0.060 +IRQ plan-11 C06 0.060 +IRQ plan-11 C10 0.060 +IRQ plan-12 IR1 0.060 +IRQ plan-12 N05 0.060 +IRQ plan-12 C22 0.060 +IRQ plan-12 C26 0.060 +IRQ plan-13 IR1 0.060 +IRQ plan-13 N04 0.060 +IRQ plan-13 C11 0.060 +IRQ plan-13 C15 0.060 +IRQ plan-14 IR1 0.060 +IRQ plan-14 C21 0.060 +IRQ plan-14 C20 0.060 +IRQ plan-14 C16 0.060 +IRQ plan-15 IR1 0.060 +IRQ plan-15 C32 0.060 +IRQ plan-15 C27 0.060 +IRQ plan-15 C31 0.060 +IRQ plan-1 C01 0.020 +IRQ plan-1 C02 0.020 +IRQ plan-1 C03 0.020 +IRQ plan-1 C04 0.020 +IRQ plan-1 C05 0.020 +IRQ plan-1 C06 0.020 +IRQ plan-1 C33 0.020 +IRQ plan-1 H1 0.020 +IRQ plan-1 H2 0.020 +IRQ plan-1 H3 0.020 +IRQ plan-1 N02 0.020 +IRQ plan-2 C11 0.020 +IRQ plan-2 C12 0.020 +IRQ plan-2 C13 0.020 +IRQ plan-2 C14 0.020 +IRQ plan-2 C15 0.020 +IRQ plan-2 C16 0.020 +IRQ plan-2 H10 0.020 +IRQ plan-2 H11 0.020 +IRQ plan-2 H8 0.020 +IRQ plan-2 H9 0.020 +IRQ plan-2 N04 0.020 +IRQ plan-3 C15 0.020 +IRQ plan-3 C16 0.020 +IRQ plan-3 C17 0.020 +IRQ plan-3 C18 0.020 +IRQ plan-3 C19 0.020 +IRQ plan-3 C20 0.020 +IRQ plan-3 C21 0.020 +IRQ plan-3 F03 0.020 +IRQ plan-3 F04 0.020 +IRQ plan-3 H12 0.020 +IRQ plan-3 H13 0.020 +IRQ plan-4 C22 0.020 +IRQ plan-4 C23 0.020 +IRQ plan-4 C24 0.020 +IRQ plan-4 C25 0.020 +IRQ plan-4 C26 0.020 +IRQ plan-4 C27 0.020 +IRQ plan-4 H14 0.020 +IRQ plan-4 H15 0.020 +IRQ plan-4 H16 0.020 +IRQ plan-4 H17 0.020 +IRQ plan-4 N05 0.020 +IRQ plan-5 C26 0.020 +IRQ plan-5 C27 0.020 +IRQ plan-5 C28 0.020 +IRQ plan-5 C29 0.020 +IRQ plan-5 C30 0.020 +IRQ plan-5 C31 0.020 +IRQ plan-5 C32 0.020 +IRQ plan-5 F01 0.020 +IRQ plan-5 F02 0.020 +IRQ plan-5 H18 0.020 +IRQ plan-5 H19 0.020 +IRQ plan-6 C05 0.020 +IRQ plan-6 C06 0.020 +IRQ plan-6 C07 0.020 +IRQ plan-6 C08 0.020 +IRQ plan-6 C09 0.020 +IRQ plan-6 C10 0.020 +IRQ plan-6 H4 0.020 +IRQ plan-6 H5 0.020 +IRQ plan-6 H6 0.020 +IRQ plan-6 H7 0.020 +IRQ plan-6 N03 0.020 +IRQ plan-7 C34 0.020 +IRQ plan-7 C35 0.020 +IRQ plan-7 N01 0.020 +IRQ plan-7 O01 0.020 +IRQ plan-8 C36 0.020 +IRQ plan-8 C37 0.020 +IRQ plan-8 N01 0.020 +IRQ plan-8 O02 0.020 +IRQ plan-9 C33 0.020 +IRQ plan-9 C34 0.020 +IRQ plan-9 C37 0.020 +IRQ plan-9 N01 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -636,14 +642,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -IRQ acedrg 290 "dictionary generator" -IRQ acedrg_database 12 "data source" -IRQ rdkit 2019.09.1 "Chemoinformatics tool" -IRQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -IRQ servalcat 0.4.62 'optimization tool' +IRQ acedrg 311 'dictionary generator' +IRQ 'acedrg_database' 12 'data source' +IRQ rdkit 2019.09.1 'Chemoinformatics tool' +IRQ servalcat 0.4.93 'optimization tool' +IRQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/ISW.cif b/i/ISW.cif index c12bbb8704..de34e4e871 100644 --- a/i/ISW.cif +++ b/i/ISW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ISW ISW . NON-POLYMER 72 42 . data_comp_ISW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ISW FE FE FE FE 2.00 18.695 70.341 2.318 -ISW NA NA N NRD5 -1 17.931 69.129 3.611 -ISW NB NB N NRD5 0 17.556 69.578 0.959 -ISW NC NC N NRD5 -1 19.464 71.536 1.011 -ISW ND ND N NRD5 0 19.808 71.121 3.688 -ISW C1A C1A C CR5 0 18.428 68.836 4.843 -ISW O1A O1A O O 0 17.997 68.568 10.215 -ISW C1B C1B C CR5 0 16.381 68.919 1.144 -ISW C1C C1C C CR5 0 19.413 71.420 -0.345 -ISW C1D C1D C CR5 0 20.478 72.308 3.644 -ISW O1D O1D O OC -1 22.480 72.433 9.678 -ISW C2A C2A C CR5 0 17.492 68.134 5.574 -ISW O2A O2A O OC -1 16.145 67.439 9.813 -ISW C2B C2B C CR5 0 15.794 68.586 -0.074 -ISW C2C C2C C CR5 0 19.924 72.559 -0.955 -ISW C2D C2D C CR5 0 21.298 72.431 4.739 -ISW O2D O2D O O 0 21.616 70.440 10.059 -ISW C3A C3A C CR5 0 16.413 67.941 4.763 -ISW C3B C3B C CR5 0 16.623 69.108 -1.095 -ISW C3C C3C C CR5 0 20.409 73.408 0.055 -ISW C3D C3D C CR5 0 21.111 71.322 5.508 -ISW C4A C4A C CR5 0 16.694 68.555 3.568 -ISW C4B C4B C CR5 0 17.718 69.639 -0.421 -ISW C4C C4C C CR5 0 20.060 72.775 1.245 -ISW C4D C4D C CR5 0 20.203 70.521 4.846 -ISW CAA CAA C CH2 0 17.640 67.670 7.000 -ISW CAB CAB C C1 0 16.509 69.031 -2.575 -ISW CAC CAC C C1 0 21.027 74.735 -0.194 -ISW CAD CAD C CH2 0 21.772 71.020 6.830 -ISW CBA CBA C CH2 0 17.094 68.675 8.012 -ISW CBB CBB C C2 0 15.479 69.027 -3.393 -ISW CBC CBC C C2 0 21.030 75.844 0.507 -ISW CBD CBD C CH2 0 21.000 71.542 8.039 -ISW CGA CGA C C 0 17.079 68.190 9.459 -ISW CGD CGD C C 0 21.757 71.466 9.361 -ISW CHA CHA C C1 0 19.660 69.314 5.265 -ISW CHB CHB C C1 0 15.919 68.599 2.415 -ISW CHC CHC C C1 0 18.803 70.338 -0.966 -ISW CHD CHD C C1 0 20.357 73.164 2.557 -ISW CMA CMA C CH3 0 15.155 67.191 5.123 -ISW CMB CMB C CH3 0 14.501 67.836 -0.248 -ISW CMC CMC C CH3 0 20.014 72.830 -2.432 -ISW CMD CMD C CH3 0 22.230 73.572 5.054 -ISW HAA HAA H H 0 18.588 67.507 7.198 -ISW HAAA HAAA H H 0 17.176 66.812 7.123 -ISW HAB HAB H H 0 17.327 69.082 -3.044 -ISW HAC HAC H H 0 21.432 74.844 -1.040 -ISW HAD HAD H H 0 22.676 71.403 6.844 -ISW HADA HADA H H 0 21.883 70.049 6.925 -ISW HBA HBA H H 0 16.174 68.914 7.753 -ISW HBAA HBAA H H 0 17.636 69.497 7.964 -ISW HBB HBB H H 0 15.621 68.987 -4.324 -ISW HBBA HBBA H H 0 14.601 69.052 -3.053 -ISW HBC HBC H H 0 21.474 76.607 0.176 -ISW HBCA HBCA H H 0 20.599 75.878 1.344 -ISW HBD HBD H H 0 20.165 71.027 8.127 -ISW HBDA HBDA H H 0 20.751 72.481 7.874 -ISW HHA HHA H H 0 20.068 68.879 6.000 -ISW HHB HHB H H 0 15.030 68.283 2.481 -ISW HHC HHC H H 0 19.004 70.186 -1.878 -ISW HHD HHD H H 0 20.647 74.055 2.677 -ISW HMA HMA H H 0 14.419 67.486 4.564 -ISW HMAA HMAA H H 0 14.924 67.356 6.051 -ISW HMAB HMAB H H 0 15.296 66.239 4.992 -ISW HMB HMB H H 0 14.125 68.012 -1.121 -ISW HMBA HMBA H H 0 13.864 68.119 0.428 -ISW HMBB HMBB H H 0 14.663 66.883 -0.155 -ISW HMC HMC H H 0 19.861 73.773 -2.605 -ISW HMCA HMCA H H 0 19.343 72.314 -2.907 -ISW HMCB HMCB H H 0 20.896 72.584 -2.755 -ISW HMD HMD H H 0 22.176 73.793 5.997 -ISW HMDA HMDA H H 0 21.988 74.356 4.537 -ISW HMDB HMDB H H 0 23.141 73.316 4.837 +ISW FE FE FE FE 2.00 18.796 70.290 2.260 +ISW NA NA N NRD5 -1 17.880 69.068 3.716 +ISW NB NB N NRD5 1 17.438 69.560 0.820 +ISW NC NC N NRD5 -1 19.642 71.601 0.830 +ISW ND ND N NRD5 1 20.069 71.083 3.736 +ISW C1A C1A C CR5 0 18.219 68.995 5.027 +ISW O1A O1A O O 0 15.459 67.408 9.759 +ISW C1B C1B C CR5 0 16.481 68.622 1.013 +ISW C1C C1C C CR5 0 19.281 71.696 -0.471 +ISW C1D C1D C CR5 0 21.030 72.025 3.554 +ISW O1D O1D O OC -1 21.518 72.659 10.221 +ISW C2A C2A C CR5 0 17.413 68.058 5.647 +ISW O2A O2A O OC -1 17.405 68.331 10.237 +ISW C2B C2B C CR5 0 15.786 68.408 -0.178 +ISW C2C C2C C CR5 0 20.086 72.640 -1.107 +ISW C2D C2D C CR5 0 21.656 72.269 4.755 +ISW O2D O2D O O 0 20.043 71.030 10.013 +ISW C3A C3A C CR5 0 16.565 67.562 4.696 +ISW C3B C3B C CR5 0 16.341 69.271 -1.165 +ISW C3C C3C C CR5 0 20.983 73.172 -0.147 +ISW C3D C3D C CR5 0 21.079 71.453 5.689 +ISW C4A C4A C CR5 0 16.868 68.187 3.509 +ISW C4B C4B C CR5 0 17.364 69.958 -0.510 +ISW C4C C4C C CR5 0 20.691 72.493 1.038 +ISW C4D C4D C CR5 0 20.095 70.727 5.046 +ISW CAA CAA C CH2 0 17.455 67.670 7.104 +ISW CAB CAB C C1 0 15.996 69.445 -2.611 +ISW CAC CAC C C1 0 22.019 74.199 -0.470 +ISW CAD CAD C CH2 0 21.439 71.367 7.151 +ISW CBA CBA C CH2 0 16.598 68.552 8.007 +ISW CBB CBB C C2 0 15.227 68.812 -3.472 +ISW CBC CBC C C2 0 22.820 74.949 0.251 +ISW CBD CBD C CH2 0 20.603 72.268 8.056 +ISW CGA CGA C C 0 16.478 68.059 9.446 +ISW CGD CGD C C 0 20.731 71.962 9.545 +ISW CHA CHA C C1 0 19.235 69.769 5.610 +ISW CHB CHB C C1 0 16.262 67.995 2.254 +ISW CHC CHC C C1 0 18.247 70.932 -1.048 +ISW CHD CHD C C1 0 21.297 72.628 2.311 +ISW CMA CMA C CH3 0 15.507 66.512 4.924 +ISW CMB CMB C CH3 0 14.639 67.456 -0.383 +ISW CMC CMC C CH3 0 20.021 73.062 -2.551 +ISW CMD CMD C CH3 0 22.781 73.240 5.010 +ISW HAA HAA H H 0 18.384 67.704 7.423 +ISW HAAA HAAA H H 0 17.165 66.738 7.208 +ISW HAB HAB H H 0 16.399 70.190 -3.028 +ISW HAC HAC H H 0 22.169 74.345 -1.391 +ISW HAD HAD H H 0 22.387 71.592 7.274 +ISW HADA HADA H H 0 21.338 70.439 7.457 +ISW HBA HBA H H 0 15.694 68.617 7.621 +ISW HBAA HBAA H H 0 16.981 69.460 8.018 +ISW HBB HBB H H 0 15.144 69.140 -4.352 +ISW HBBA HBBA H H 0 14.779 68.022 -3.223 +ISW HBC HBC H H 0 23.441 75.516 -0.176 +ISW HBCA HBCA H H 0 22.758 74.947 1.191 +ISW HBD HBD H H 0 19.656 72.184 7.799 +ISW HBDA HBDA H H 0 20.869 73.204 7.904 +ISW HHA HHA H H 0 19.353 69.631 6.538 +ISW HHB HHB H H 0 15.612 67.309 2.238 +ISW HHC HHC H H 0 18.128 71.081 -1.973 +ISW HHD HHD H H 0 22.043 73.206 2.311 +ISW HMA HMA H H 0 14.787 66.620 4.283 +ISW HMAA HMAA H H 0 15.138 66.597 5.817 +ISW HMAB HMAB H H 0 15.898 65.629 4.821 +ISW HMB HMB H H 0 14.015 67.829 -1.025 +ISW HMBA HMBA H H 0 14.170 67.311 0.453 +ISW HMBB HMBB H H 0 14.975 66.608 -0.715 +ISW HMC HMC H H 0 20.190 74.015 -2.626 +ISW HMCA HMCA H H 0 19.142 72.878 -2.916 +ISW HMCB HMCB H H 0 20.688 72.576 -3.062 +ISW HMD HMD H H 0 22.717 73.596 5.910 +ISW HMDA HMDA H H 0 22.731 73.979 4.383 +ISW HMDB HMDB H H 0 23.632 72.786 4.904 loop_ _chem_comp_acedrg.comp_id @@ -182,10 +181,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ISW FE NA SING n 1.92 0.01 1.92 0.01 -ISW FE ND SING n 1.92 0.01 1.92 0.01 -ISW NB FE SING n 1.92 0.01 1.92 0.01 -ISW NC FE SING n 1.92 0.01 1.92 0.01 +ISW FE NA SINGLE n 2.04 0.09 2.04 0.09 +ISW FE ND SINGLE n 2.04 0.09 2.04 0.09 +ISW NB FE SINGLE n 2.04 0.09 2.04 0.09 +ISW NC FE SINGLE n 2.04 0.09 2.04 0.09 ISW NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 ISW NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 ISW NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 @@ -270,142 +269,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ISW C1A NA C4A 105.249 3.00 -ISW C1B NB C4B 105.796 3.00 -ISW C4C NC C1C 105.796 3.00 -ISW C4D ND C1D 105.249 3.00 -ISW NA C1A C2A 108.743 1.50 -ISW NA C1A CHA 122.751 3.00 -ISW C2A C1A CHA 128.506 3.00 -ISW NB C1B CHB 122.477 3.00 -ISW NB C1B C2B 109.291 1.50 -ISW CHB C1B C2B 128.232 3.00 -ISW NC C1C C2C 109.291 1.50 -ISW NC C1C CHC 122.477 3.00 -ISW C2C C1C CHC 128.232 3.00 -ISW ND C1D C2D 108.743 1.50 -ISW ND C1D CHD 122.751 3.00 -ISW C2D C1D CHD 128.506 3.00 -ISW C1A C2A CAA 125.377 3.00 -ISW C1A C2A C3A 108.632 3.00 -ISW CAA C2A C3A 125.990 1.50 -ISW C1B C2B C3B 108.186 3.00 -ISW C1B C2B CMB 126.778 1.50 -ISW C3B C2B CMB 125.036 3.00 -ISW C1C C2C C3C 108.186 3.00 -ISW C1C C2C CMC 126.778 1.50 -ISW C3C C2C CMC 125.036 3.00 -ISW C1D C2D CMD 126.624 1.50 -ISW C1D C2D C3D 108.632 3.00 -ISW CMD C2D C3D 124.744 3.00 -ISW C2A C3A CMA 124.744 3.00 -ISW C2A C3A C4A 108.632 3.00 -ISW CMA C3A C4A 126.624 1.50 -ISW C2B C3B C4B 107.432 3.00 -ISW C2B C3B CAB 125.770 3.00 -ISW C4B C3B CAB 126.798 3.00 -ISW C2C C3C C4C 107.432 3.00 -ISW C2C C3C CAC 125.770 3.00 -ISW C4C C3C CAC 126.798 3.00 -ISW C2D C3D CAD 125.990 1.50 -ISW C2D C3D C4D 108.632 3.00 -ISW CAD C3D C4D 125.377 3.00 -ISW NA C4A C3A 108.743 1.50 -ISW NA C4A CHB 122.751 3.00 -ISW C3A C4A CHB 128.506 3.00 -ISW C3B C4B NB 109.294 2.29 -ISW C3B C4B CHC 128.949 3.00 -ISW NB C4B CHC 121.757 3.00 -ISW NC C4C C3C 109.294 2.29 -ISW NC C4C CHD 121.757 3.00 -ISW C3C C4C CHD 128.949 3.00 -ISW ND C4D C3D 108.743 1.50 -ISW ND C4D CHA 122.751 3.00 -ISW C3D C4D CHA 128.506 3.00 -ISW C2A CAA CBA 113.932 3.00 -ISW C2A CAA HAA 109.001 1.50 -ISW C2A CAA HAAA 109.001 1.50 -ISW CBA CAA HAA 108.631 1.50 -ISW CBA CAA HAAA 108.631 1.50 -ISW HAA CAA HAAA 107.419 2.31 -ISW C3B CAB CBB 127.109 3.00 -ISW C3B CAB HAB 116.019 1.61 -ISW CBB CAB HAB 116.872 2.59 -ISW C3C CAC CBC 127.109 3.00 -ISW C3C CAC HAC 116.019 1.61 -ISW CBC CAC HAC 116.872 2.59 -ISW C3D CAD CBD 113.932 3.00 -ISW C3D CAD HAD 109.001 1.50 -ISW C3D CAD HADA 109.001 1.50 -ISW CBD CAD HAD 108.631 1.50 -ISW CBD CAD HADA 108.631 1.50 -ISW HAD CAD HADA 107.419 2.31 -ISW CAA CBA CGA 114.716 3.00 -ISW CAA CBA HBA 108.790 1.50 -ISW CAA CBA HBAA 108.790 1.50 -ISW CGA CBA HBA 108.586 1.50 -ISW CGA CBA HBAA 108.586 1.50 -ISW HBA CBA HBAA 107.505 1.50 -ISW CAB CBB HBB 119.970 1.50 -ISW CAB CBB HBBA 119.970 1.50 -ISW HBB CBB HBBA 120.061 1.50 -ISW CAC CBC HBC 119.970 1.50 -ISW CAC CBC HBCA 119.970 1.50 -ISW HBC CBC HBCA 120.061 1.50 -ISW CAD CBD CGD 114.716 3.00 -ISW CAD CBD HBD 108.790 1.50 -ISW CAD CBD HBDA 108.790 1.50 -ISW CGD CBD HBD 108.586 1.50 -ISW CGD CBD HBDA 108.586 1.50 -ISW HBD CBD HBDA 107.505 1.50 -ISW CBA CGA O1A 117.968 3.00 -ISW CBA CGA O2A 117.968 3.00 -ISW O1A CGA O2A 124.063 1.82 -ISW CBD CGD O1D 117.968 3.00 -ISW CBD CGD O2D 117.968 3.00 -ISW O1D CGD O2D 124.063 1.82 -ISW C1A CHA C4D 124.237 3.00 -ISW C1A CHA HHA 117.882 3.00 -ISW C4D CHA HHA 117.882 3.00 -ISW C1B CHB C4A 124.237 3.00 -ISW C1B CHB HHB 117.882 3.00 -ISW C4A CHB HHB 117.882 3.00 -ISW C1C CHC C4B 124.237 3.00 -ISW C1C CHC HHC 117.882 3.00 -ISW C4B CHC HHC 117.882 3.00 -ISW C4C CHD C1D 124.237 3.00 -ISW C4C CHD HHD 117.882 3.00 -ISW C1D CHD HHD 117.882 3.00 -ISW C3A CMA HMA 109.572 1.50 -ISW C3A CMA HMAA 109.572 1.50 -ISW C3A CMA HMAB 109.572 1.50 -ISW HMA CMA HMAA 109.322 1.87 -ISW HMA CMA HMAB 109.322 1.87 -ISW HMAA CMA HMAB 109.322 1.87 -ISW C2B CMB HMB 109.572 1.50 -ISW C2B CMB HMBA 109.572 1.50 -ISW C2B CMB HMBB 109.572 1.50 -ISW HMB CMB HMBA 109.322 1.87 -ISW HMB CMB HMBB 109.322 1.87 -ISW HMBA CMB HMBB 109.322 1.87 -ISW C2C CMC HMC 109.572 1.50 -ISW C2C CMC HMCA 109.572 1.50 -ISW C2C CMC HMCB 109.572 1.50 -ISW HMC CMC HMCA 109.322 1.87 -ISW HMC CMC HMCB 109.322 1.87 -ISW HMCA CMC HMCB 109.322 1.87 -ISW C2D CMD HMD 109.572 1.50 -ISW C2D CMD HMDA 109.572 1.50 -ISW C2D CMD HMDB 109.572 1.50 -ISW HMD CMD HMDA 109.322 1.87 -ISW HMD CMD HMDB 109.322 1.87 -ISW HMDA CMD HMDB 109.322 1.87 -ISW NA FE NB 90.0 5.0 -ISW NA FE NC 180.0 5.0 -ISW NA FE ND 90.0 5.0 -ISW NB FE NC 90.0 5.0 -ISW NB FE ND 180.0 5.0 -ISW NC FE ND 90.0 5.0 +ISW FE NA C1A 127.3755 5.0 +ISW FE NA C4A 127.3755 5.0 +ISW FE ND C4D 127.3755 5.0 +ISW FE ND C1D 127.3755 5.0 +ISW FE NB C1B 127.1020 5.0 +ISW FE NB C4B 127.1020 5.0 +ISW FE NC C4C 127.1020 5.0 +ISW FE NC C1C 127.1020 5.0 +ISW C1A NA C4A 105.249 3.00 +ISW C1B NB C4B 105.796 3.00 +ISW C4C NC C1C 105.796 3.00 +ISW C4D ND C1D 105.249 3.00 +ISW NA C1A C2A 108.743 1.50 +ISW NA C1A CHA 122.751 3.00 +ISW C2A C1A CHA 128.506 3.00 +ISW NB C1B CHB 122.477 3.00 +ISW NB C1B C2B 109.291 1.50 +ISW CHB C1B C2B 128.232 3.00 +ISW NC C1C C2C 109.291 1.50 +ISW NC C1C CHC 122.477 3.00 +ISW C2C C1C CHC 128.232 3.00 +ISW ND C1D C2D 108.743 1.50 +ISW ND C1D CHD 122.751 3.00 +ISW C2D C1D CHD 128.506 3.00 +ISW C1A C2A CAA 125.377 3.00 +ISW C1A C2A C3A 108.632 3.00 +ISW CAA C2A C3A 125.990 1.50 +ISW C1B C2B C3B 108.186 3.00 +ISW C1B C2B CMB 126.778 1.50 +ISW C3B C2B CMB 125.036 3.00 +ISW C1C C2C C3C 108.186 3.00 +ISW C1C C2C CMC 126.778 1.50 +ISW C3C C2C CMC 125.036 3.00 +ISW C1D C2D CMD 126.624 1.50 +ISW C1D C2D C3D 108.632 3.00 +ISW CMD C2D C3D 124.744 3.00 +ISW C2A C3A CMA 124.744 3.00 +ISW C2A C3A C4A 108.632 3.00 +ISW CMA C3A C4A 126.624 1.50 +ISW C2B C3B C4B 107.432 3.00 +ISW C2B C3B CAB 125.770 3.00 +ISW C4B C3B CAB 126.798 3.00 +ISW C2C C3C C4C 107.432 3.00 +ISW C2C C3C CAC 125.770 3.00 +ISW C4C C3C CAC 126.798 3.00 +ISW C2D C3D CAD 125.990 1.50 +ISW C2D C3D C4D 108.632 3.00 +ISW CAD C3D C4D 125.377 3.00 +ISW NA C4A C3A 108.743 1.50 +ISW NA C4A CHB 122.751 3.00 +ISW C3A C4A CHB 128.506 3.00 +ISW C3B C4B NB 109.294 2.29 +ISW C3B C4B CHC 128.949 3.00 +ISW NB C4B CHC 121.757 3.00 +ISW NC C4C C3C 109.294 2.29 +ISW NC C4C CHD 121.757 3.00 +ISW C3C C4C CHD 128.949 3.00 +ISW ND C4D C3D 108.743 1.50 +ISW ND C4D CHA 122.751 3.00 +ISW C3D C4D CHA 128.506 3.00 +ISW C2A CAA CBA 113.932 3.00 +ISW C2A CAA HAA 109.001 1.50 +ISW C2A CAA HAAA 109.001 1.50 +ISW CBA CAA HAA 108.631 1.50 +ISW CBA CAA HAAA 108.631 1.50 +ISW HAA CAA HAAA 107.419 2.31 +ISW C3B CAB CBB 127.109 3.00 +ISW C3B CAB HAB 116.019 1.61 +ISW CBB CAB HAB 116.872 2.59 +ISW C3C CAC CBC 127.109 3.00 +ISW C3C CAC HAC 116.019 1.61 +ISW CBC CAC HAC 116.872 2.59 +ISW C3D CAD CBD 113.932 3.00 +ISW C3D CAD HAD 109.001 1.50 +ISW C3D CAD HADA 109.001 1.50 +ISW CBD CAD HAD 108.631 1.50 +ISW CBD CAD HADA 108.631 1.50 +ISW HAD CAD HADA 107.419 2.31 +ISW CAA CBA CGA 114.716 3.00 +ISW CAA CBA HBA 108.790 1.50 +ISW CAA CBA HBAA 108.790 1.50 +ISW CGA CBA HBA 108.586 1.50 +ISW CGA CBA HBAA 108.586 1.50 +ISW HBA CBA HBAA 107.505 1.50 +ISW CAB CBB HBB 119.970 1.50 +ISW CAB CBB HBBA 119.970 1.50 +ISW HBB CBB HBBA 120.061 1.50 +ISW CAC CBC HBC 119.970 1.50 +ISW CAC CBC HBCA 119.970 1.50 +ISW HBC CBC HBCA 120.061 1.50 +ISW CAD CBD CGD 114.716 3.00 +ISW CAD CBD HBD 108.790 1.50 +ISW CAD CBD HBDA 108.790 1.50 +ISW CGD CBD HBD 108.586 1.50 +ISW CGD CBD HBDA 108.586 1.50 +ISW HBD CBD HBDA 107.505 1.50 +ISW CBA CGA O1A 117.968 3.00 +ISW CBA CGA O2A 117.968 3.00 +ISW O1A CGA O2A 124.063 1.82 +ISW CBD CGD O1D 117.968 3.00 +ISW CBD CGD O2D 117.968 3.00 +ISW O1D CGD O2D 124.063 1.82 +ISW C1A CHA C4D 124.237 3.00 +ISW C1A CHA HHA 117.882 3.00 +ISW C4D CHA HHA 117.882 3.00 +ISW C1B CHB C4A 124.237 3.00 +ISW C1B CHB HHB 117.882 3.00 +ISW C4A CHB HHB 117.882 3.00 +ISW C1C CHC C4B 124.237 3.00 +ISW C1C CHC HHC 117.882 3.00 +ISW C4B CHC HHC 117.882 3.00 +ISW C4C CHD C1D 124.237 3.00 +ISW C4C CHD HHD 117.882 3.00 +ISW C1D CHD HHD 117.882 3.00 +ISW C3A CMA HMA 109.572 1.50 +ISW C3A CMA HMAA 109.572 1.50 +ISW C3A CMA HMAB 109.572 1.50 +ISW HMA CMA HMAA 109.322 1.87 +ISW HMA CMA HMAB 109.322 1.87 +ISW HMAA CMA HMAB 109.322 1.87 +ISW C2B CMB HMB 109.572 1.50 +ISW C2B CMB HMBA 109.572 1.50 +ISW C2B CMB HMBB 109.572 1.50 +ISW HMB CMB HMBA 109.322 1.87 +ISW HMB CMB HMBB 109.322 1.87 +ISW HMBA CMB HMBB 109.322 1.87 +ISW C2C CMC HMC 109.572 1.50 +ISW C2C CMC HMCA 109.572 1.50 +ISW C2C CMC HMCB 109.572 1.50 +ISW HMC CMC HMCA 109.322 1.87 +ISW HMC CMC HMCB 109.322 1.87 +ISW HMCA CMC HMCB 109.322 1.87 +ISW C2D CMD HMD 109.572 1.50 +ISW C2D CMD HMDA 109.572 1.50 +ISW C2D CMD HMDB 109.572 1.50 +ISW HMD CMD HMDA 109.322 1.87 +ISW HMD CMD HMDB 109.322 1.87 +ISW HMDA CMD HMDB 109.322 1.87 +ISW NA FE NB 89.77 6.92 +ISW NA FE NC 172.48 12.51 +ISW NA FE ND 89.77 6.92 +ISW NB FE NC 89.77 6.92 +ISW NB FE ND 172.48 12.51 +ISW NC FE ND 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -417,78 +424,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ISW const_69 C3A C4A NA C1A 0.000 0.0 1 -ISW const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -ISW const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -ISW const_10 CAA C2A C3A CMA 0.000 0.0 1 -ISW sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -ISW const_21 C1B C2B C3B C4B 0.000 0.0 1 -ISW const_24 CMB C2B C3B CAB 0.000 0.0 1 -ISW sp2_sp3_37 C1B C2B CMB HMB 150.000 20.0 6 -ISW const_35 C1C C2C C3C C4C 0.000 0.0 1 -ISW const_38 CMC C2C C3C CAC 0.000 0.0 1 -ISW sp2_sp3_43 C1C C2C CMC HMC 150.000 20.0 6 -ISW const_49 C1D C2D C3D C4D 0.000 0.0 1 -ISW const_52 CMD C2D C3D CAD 0.000 0.0 1 -ISW sp2_sp3_7 C1D C2D CMD HMD 150.000 20.0 6 -ISW const_11 C2A C3A C4A NA 0.000 0.0 1 -ISW const_14 CMA C3A C4A CHB 0.000 0.0 1 -ISW sp2_sp3_13 C2A C3A CMA HMA 150.000 20.0 6 -ISW const_25 C2B C3B C4B NB 0.000 0.0 1 -ISW const_28 CAB C3B C4B CHC 0.000 0.0 1 -ISW sp2_sp2_81 C2B C3B CAB CBB 180.000 5.0 2 -ISW sp2_sp2_84 C4B C3B CAB HAB 180.000 5.0 2 -ISW const_31 C2C C3C C4C NC 0.000 0.0 1 -ISW const_34 CAC C3C C4C CHD 0.000 0.0 1 -ISW sp2_sp2_89 C2C C3C CAC CBC 180.000 5.0 2 -ISW sp2_sp2_92 C4C C3C CAC HAC 180.000 5.0 2 -ISW const_45 C2D C3D C4D ND 0.000 0.0 1 -ISW const_48 CAD C3D C4D CHA 0.000 0.0 1 -ISW sp2_sp3_20 C2D C3D CAD CBD -90.000 20.0 6 -ISW const_71 C3B C4B NB C1B 0.000 0.0 1 -ISW const_15 C2B C1B NB C4B 0.000 0.0 1 -ISW sp2_sp2_97 C3A C4A CHB C1B 180.000 5.0 2 -ISW sp2_sp2_100 NA C4A CHB HHB 180.000 5.0 2 -ISW sp2_sp2_105 C3B C4B CHC C1C 180.000 5.0 2 -ISW sp2_sp2_108 NB C4B CHC HHC 180.000 5.0 2 -ISW sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 -ISW sp2_sp2_76 NC C4C CHD HHD 180.000 5.0 2 -ISW sp2_sp2_77 C3D C4D CHA C1A 180.000 5.0 2 -ISW sp2_sp2_80 ND C4D CHA HHA 180.000 5.0 2 -ISW sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -ISW sp2_sp2_85 C3B CAB CBB HBB 180.000 5.0 2 -ISW sp2_sp2_88 HAB CAB CBB HBBA 180.000 5.0 2 -ISW sp2_sp2_93 C3C CAC CBC HBC 180.000 5.0 2 -ISW sp2_sp2_96 HAC CAC CBC HBCA 180.000 5.0 2 -ISW sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -ISW sp2_sp3_26 O1A CGA CBA CAA 120.000 20.0 6 -ISW const_29 C3C C4C NC C1C 0.000 0.0 1 -ISW const_65 C2C C1C NC C4C 0.000 0.0 1 -ISW sp2_sp3_32 O1D CGD CBD CAD 120.000 20.0 6 -ISW const_43 C3D C4D ND C1D 0.000 0.0 1 -ISW const_67 C2D C1D ND C4D 0.000 0.0 1 -ISW const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -ISW const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -ISW sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -ISW sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -ISW const_17 NB C1B C2B C3B 0.000 0.0 1 -ISW const_20 CHB C1B C2B CMB 0.000 0.0 1 -ISW sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 -ISW sp2_sp2_64 NB C1B CHB HHB 180.000 5.0 2 -ISW const_39 NC C1C C2C C3C 0.000 0.0 1 -ISW const_42 CHC C1C C2C CMC 0.000 0.0 1 -ISW sp2_sp2_101 C2C C1C CHC C4B 180.000 5.0 2 -ISW sp2_sp2_104 NC C1C CHC HHC 180.000 5.0 2 -ISW const_53 ND C1D C2D C3D 0.000 0.0 1 -ISW const_56 CHD C1D C2D CMD 0.000 0.0 1 -ISW sp2_sp2_109 C2D C1D CHD C4C 180.000 5.0 2 -ISW sp2_sp2_112 ND C1D CHD HHD 180.000 5.0 2 +ISW const_0 CHB C4A NA C1A 180.000 0.0 1 +ISW const_1 CHA C1A NA C4A 180.000 0.0 1 +ISW const_2 CAA C2A C3A CMA 0.000 0.0 1 +ISW sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +ISW const_3 CMB C2B C3B CAB 0.000 0.0 1 +ISW sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +ISW const_4 CMC C2C C3C CAC 0.000 0.0 1 +ISW sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +ISW const_5 CMD C2D C3D CAD 0.000 0.0 1 +ISW sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +ISW const_6 CMA C3A C4A CHB 0.000 0.0 1 +ISW sp2_sp3_5 C2A C3A CMA HMA 150.000 20.0 6 +ISW const_7 CAB C3B C4B CHC 0.000 0.0 1 +ISW sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +ISW const_8 CAC C3C C4C CHD 0.000 0.0 1 +ISW sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +ISW const_9 CAD C3D C4D CHA 0.000 0.0 1 +ISW sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +ISW const_10 CHC C4B NB C1B 180.000 0.0 1 +ISW const_11 CHB C1B NB C4B 180.000 0.0 1 +ISW sp2_sp2_3 NA C4A CHB C1B 0.000 5.0 2 +ISW sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +ISW sp2_sp2_5 NC C4C CHD C1D 0.000 5.0 2 +ISW sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 2 +ISW sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ISW sp2_sp2_7 C3B CAB CBB HBB 180.000 5.0 2 +ISW sp2_sp2_8 C3C CAC CBC HBC 180.000 5.0 2 +ISW sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +ISW sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +ISW const_12 CHD C4C NC C1C 180.000 0.0 1 +ISW const_13 CHC C1C NC C4C 180.000 0.0 1 +ISW sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +ISW const_14 CHA C4D ND C1D 180.000 0.0 1 +ISW const_15 CHD C1D ND C4D 180.000 0.0 1 +ISW const_16 CHA C1A C2A CAA 0.000 0.0 1 +ISW sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +ISW const_17 CHB C1B C2B CMB 0.000 0.0 1 +ISW sp2_sp2_10 NB C1B CHB C4A 0.000 5.0 2 +ISW const_18 CHC C1C C2C CMC 0.000 0.0 1 +ISW sp2_sp2_11 NC C1C CHC C4B 0.000 5.0 2 +ISW const_19 CHD C1D C2D CMD 0.000 0.0 1 +ISW sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ISW plan-15 FE 0.060 +ISW plan-15 NA 0.060 +ISW plan-15 C1A 0.060 +ISW plan-15 C4A 0.060 +ISW plan-16 FE 0.060 +ISW plan-16 ND 0.060 +ISW plan-16 C4D 0.060 +ISW plan-16 C1D 0.060 +ISW plan-17 FE 0.060 +ISW plan-17 NB 0.060 +ISW plan-17 C1B 0.060 +ISW plan-17 C4B 0.060 +ISW plan-18 FE 0.060 +ISW plan-18 NC 0.060 +ISW plan-18 C4C 0.060 +ISW plan-18 C1C 0.060 ISW plan-1 C1A 0.020 ISW plan-1 C2A 0.020 ISW plan-1 C3A 0.020 @@ -597,14 +596,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ISW acedrg 290 "dictionary generator" -ISW acedrg_database 12 "data source" -ISW rdkit 2019.09.1 "Chemoinformatics tool" -ISW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ISW servalcat 0.4.62 'optimization tool' +ISW acedrg 311 'dictionary generator' +ISW 'acedrg_database' 12 'data source' +ISW rdkit 2019.09.1 'Chemoinformatics tool' +ISW servalcat 0.4.93 'optimization tool' +ISW metalCoord 0.1.63 'metal coordination analysis' diff --git a/i/IUM.cif b/i/IUM.cif index f48222bb05..d1cf9b15e7 100644 --- a/i/IUM.cif +++ b/i/IUM.cif @@ -13,15 +13,16 @@ data_comp_IUM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -IUM U U U 4.00 -18.102 27.912 15.132 -IUM O1 O O -2.00 -19.355 26.494 13.291 -IUM O2 O O -2.00 -16.816 28.916 17.208 +IUM U U U U 4.00 -18.131 27.689 15.196 +IUM O1 O1 O O -1 -18.674 27.279 13.188 +IUM O2 O2 O O -1 -17.588 28.100 17.203 loop_ _chem_comp_bond.comp_id @@ -32,15 +33,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -IUM U O1 SING 2.640 0.04 2.640 0.04 -IUM U O2 SING 2.640 0.04 2.640 0.04 +IUM U O1 SING 2.12 0.25 2.12 0.25 +IUM U O2 SING 2.12 0.25 2.12 0.25 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -IUM acedrg 302 "dictionary generator" -IUM acedrg_database 12 "data source" -IUM rdkit 2019.09.1 "Chemoinformatics tool" -IUM servalcat 0.4.92 'optimization tool' +IUM acedrg 311 'dictionary generator' +IUM 'acedrg_database' 12 'data source' +IUM rdkit 2019.09.1 'Chemoinformatics tool' +IUM metalCoord 0.1.63 'metal coordination analysis' +IUM servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IUM O1 U O2 180.0 5.0 diff --git a/i/IV9.cif b/i/IV9.cif new file mode 100644 index 0000000000..7ab571e059 --- /dev/null +++ b/i/IV9.cif @@ -0,0 +1,253 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IV9 IV9 . NON-POLYMER 26 0 . + +data_comp_IV9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IV9 O1 O1 O O -1 112.254 127.725 155.864 +IV9 O10 O10 O O -2.00 110.837 123.923 153.960 +IV9 O11 O11 O O -2.00 110.118 127.236 154.712 +IV9 O12 O12 O O -2.00 112.028 126.107 153.964 +IV9 O13 O13 O O -1 113.008 130.065 152.356 +IV9 O14 O14 O O -2.00 109.267 127.606 150.952 +IV9 O16 O16 O O -1 110.333 129.761 151.053 +IV9 O17 O17 O O -2.00 113.248 126.630 151.948 +IV9 O18 O18 O O -1 109.178 125.879 149.207 +IV9 O2 O2 O O -2.00 108.829 123.620 152.659 +IV9 O20 O20 O O -2.00 112.079 124.661 152.027 +IV9 O21 O21 O O -2.00 111.309 128.013 152.529 +IV9 O22 O22 O O -2.00 107.979 125.514 151.241 +IV9 O23 O23 O O -1 110.738 128.426 149.125 +IV9 O24 O24 O O -1 110.715 125.158 155.927 +IV9 O25 O25 O O -2.00 111.268 126.448 150.586 +IV9 O26 O26 O O -2.00 108.737 125.179 154.613 +IV9 O28 O28 O O -1 114.689 128.451 151.807 +IV9 O31 O31 O O -2.00 110.075 124.248 150.594 +IV9 O4 O4 O O -2.00 109.933 125.811 152.603 +IV9 O6 O6 O O -1 111.136 129.403 154.593 +IV9 O7 O7 O O -2.00 113.336 128.250 153.885 +IV9 O8 O8 O O -2.00 112.569 128.594 150.517 +IV9 O9 O9 O O -1 110.869 122.498 152.101 +IV9 W1 W1 W W 0.00 110.396 125.576 154.268 +IV9 W2 W2 W W 0.00 111.690 127.795 154.219 +IV9 W3 W3 W W 0.00 110.434 124.172 152.289 +IV9 W4 W4 W W 0.00 111.577 126.306 152.294 +IV9 W5 W5 W W 0.00 112.994 128.333 152.182 +IV9 W6 W6 W W 0.00 109.638 125.906 150.885 +IV9 W7 W7 W W 0.00 110.920 128.137 150.832 +IV9 W8 W8 W W 0.00 108.309 125.257 152.929 +IV9 O32 O32 O O -1 106.759 124.513 153.196 +IV9 O33 O33 O O -1 107.542 126.787 153.255 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IV9 O1 W2 SING 1.74 0.03 1.74 0.03 +IV9 O10 W1 SING 1.74 0.03 1.74 0.03 +IV9 O10 W3 SING 1.74 0.03 1.74 0.03 +IV9 O11 W1 SING 1.74 0.03 1.74 0.03 +IV9 O11 W2 SING 1.74 0.03 1.74 0.03 +IV9 O12 W1 SING 1.74 0.03 1.74 0.03 +IV9 O12 W2 SING 1.74 0.03 1.74 0.03 +IV9 O12 W4 SING 1.74 0.03 1.74 0.03 +IV9 O13 W5 SING 1.74 0.03 1.74 0.03 +IV9 O14 W6 SING 1.74 0.03 1.74 0.03 +IV9 O14 W7 SING 1.74 0.03 1.74 0.03 +IV9 O16 W7 SING 1.74 0.03 1.74 0.03 +IV9 O17 W4 SING 1.74 0.03 1.74 0.03 +IV9 O17 W5 SING 1.74 0.03 1.74 0.03 +IV9 O18 W6 SING 1.74 0.03 1.74 0.03 +IV9 O2 W3 SING 1.74 0.03 1.74 0.03 +IV9 O2 W8 SING 1.74 0.03 1.74 0.03 +IV9 O20 W3 SING 1.74 0.03 1.74 0.03 +IV9 O20 W4 SING 1.74 0.03 1.74 0.03 +IV9 O21 W2 SING 1.74 0.03 1.74 0.03 +IV9 O21 W4 SING 1.74 0.03 1.74 0.03 +IV9 O21 W5 SING 1.74 0.03 1.74 0.03 +IV9 O21 W7 SING 1.74 0.03 1.74 0.03 +IV9 O22 W6 SING 1.74 0.03 1.74 0.03 +IV9 O22 W8 SING 1.74 0.03 1.74 0.03 +IV9 O23 W7 SING 1.74 0.03 1.74 0.03 +IV9 O24 W1 SING 1.74 0.03 1.74 0.03 +IV9 O25 W4 SING 1.74 0.03 1.74 0.03 +IV9 O25 W6 SING 1.74 0.03 1.74 0.03 +IV9 O25 W7 SING 1.74 0.03 1.74 0.03 +IV9 O26 W1 SING 1.74 0.03 1.74 0.03 +IV9 O26 W8 SING 1.74 0.03 1.74 0.03 +IV9 O28 W5 SING 1.74 0.03 1.74 0.03 +IV9 O31 W3 SING 1.74 0.03 1.74 0.03 +IV9 O31 W6 SING 1.74 0.03 1.74 0.03 +IV9 O4 W1 SING 1.74 0.03 1.74 0.03 +IV9 O4 W3 SING 1.74 0.03 1.74 0.03 +IV9 O4 W4 SING 1.74 0.03 1.74 0.03 +IV9 O4 W6 SING 1.74 0.03 1.74 0.03 +IV9 O4 W8 SING 1.74 0.03 1.74 0.03 +IV9 O6 W2 SING 1.74 0.03 1.74 0.03 +IV9 O7 W2 SING 1.74 0.03 1.74 0.03 +IV9 O7 W5 SING 1.74 0.03 1.74 0.03 +IV9 O8 W5 SING 1.74 0.03 1.74 0.03 +IV9 O8 W7 SING 1.74 0.03 1.74 0.03 +IV9 O9 W3 SING 1.74 0.03 1.74 0.03 +IV9 W8 O32 SING 1.74 0.03 1.74 0.03 +IV9 W8 O33 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IV9 acedrg 311 'dictionary generator' +IV9 'acedrg_database' 12 'data source' +IV9 rdkit 2019.09.1 'Chemoinformatics tool' +IV9 metalCoord 0.1.63 'metal coordination analysis' +IV9 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IV9 O10 W1 O11 168.94 8.32 +IV9 O10 W1 O12 89.68 7.0 +IV9 O10 W1 O24 89.68 7.0 +IV9 O10 W1 O26 89.68 7.0 +IV9 O10 W1 O4 89.68 7.0 +IV9 O11 W1 O12 89.68 7.0 +IV9 O11 W1 O24 89.68 7.0 +IV9 O11 W1 O26 89.68 7.0 +IV9 O11 W1 O4 89.68 7.0 +IV9 O12 W1 O24 89.68 7.0 +IV9 O12 W1 O26 168.94 8.32 +IV9 O12 W1 O4 89.68 7.0 +IV9 O24 W1 O26 89.68 7.0 +IV9 O24 W1 O4 168.32 7.43 +IV9 O26 W1 O4 89.68 7.0 +IV9 O1 W2 O11 89.68 7.0 +IV9 O1 W2 O12 89.68 7.0 +IV9 O1 W2 O21 168.94 8.32 +IV9 O1 W2 O6 89.68 7.0 +IV9 O1 W2 O7 89.68 7.0 +IV9 O11 W2 O12 89.68 7.0 +IV9 O11 W2 O21 89.68 7.0 +IV9 O11 W2 O6 89.68 7.0 +IV9 O11 W2 O7 168.94 8.32 +IV9 O12 W2 O21 89.68 7.0 +IV9 O12 W2 O6 168.32 7.43 +IV9 O12 W2 O7 89.68 7.0 +IV9 O21 W2 O6 89.68 7.0 +IV9 O21 W2 O7 89.68 7.0 +IV9 O6 W2 O7 89.68 7.0 +IV9 O10 W3 O2 89.68 7.0 +IV9 O10 W3 O20 89.68 7.0 +IV9 O10 W3 O31 168.94 8.32 +IV9 O10 W3 O4 89.68 7.0 +IV9 O10 W3 O9 89.68 7.0 +IV9 O2 W3 O20 168.94 8.32 +IV9 O2 W3 O31 89.68 7.0 +IV9 O2 W3 O4 89.68 7.0 +IV9 O2 W3 O9 89.68 7.0 +IV9 O20 W3 O31 89.68 7.0 +IV9 O20 W3 O4 89.68 7.0 +IV9 O20 W3 O9 89.68 7.0 +IV9 O31 W3 O4 89.68 7.0 +IV9 O31 W3 O9 89.68 7.0 +IV9 O4 W3 O9 168.32 7.43 +IV9 O12 W4 O17 89.68 7.0 +IV9 O12 W4 O20 89.68 7.0 +IV9 O12 W4 O21 89.68 7.0 +IV9 O12 W4 O25 168.94 8.32 +IV9 O12 W4 O4 89.68 7.0 +IV9 O17 W4 O20 89.68 7.0 +IV9 O17 W4 O21 89.68 7.0 +IV9 O17 W4 O25 89.68 7.0 +IV9 O17 W4 O4 168.94 8.32 +IV9 O20 W4 O21 168.32 7.43 +IV9 O20 W4 O25 89.68 7.0 +IV9 O20 W4 O4 89.68 7.0 +IV9 O21 W4 O25 89.68 7.0 +IV9 O21 W4 O4 89.68 7.0 +IV9 O25 W4 O4 89.68 7.0 +IV9 O13 W5 O17 168.94 8.32 +IV9 O13 W5 O21 89.68 7.0 +IV9 O13 W5 O28 89.68 7.0 +IV9 O13 W5 O7 89.68 7.0 +IV9 O13 W5 O8 89.68 7.0 +IV9 O17 W5 O21 89.68 7.0 +IV9 O17 W5 O28 89.68 7.0 +IV9 O17 W5 O7 89.68 7.0 +IV9 O17 W5 O8 89.68 7.0 +IV9 O21 W5 O28 168.94 8.32 +IV9 O21 W5 O7 89.68 7.0 +IV9 O21 W5 O8 89.68 7.0 +IV9 O28 W5 O7 89.68 7.0 +IV9 O28 W5 O8 89.68 7.0 +IV9 O7 W5 O8 168.32 7.43 +IV9 O14 W6 O18 89.68 7.0 +IV9 O14 W6 O22 89.68 7.0 +IV9 O14 W6 O25 89.68 7.0 +IV9 O14 W6 O31 168.94 8.32 +IV9 O14 W6 O4 89.68 7.0 +IV9 O18 W6 O22 89.68 7.0 +IV9 O18 W6 O25 89.68 7.0 +IV9 O18 W6 O31 89.68 7.0 +IV9 O18 W6 O4 168.94 8.32 +IV9 O22 W6 O25 168.32 7.43 +IV9 O22 W6 O31 89.68 7.0 +IV9 O22 W6 O4 89.68 7.0 +IV9 O25 W6 O31 89.68 7.0 +IV9 O25 W6 O4 89.68 7.0 +IV9 O31 W6 O4 89.68 7.0 +IV9 O14 W7 O16 89.68 7.0 +IV9 O14 W7 O21 89.68 7.0 +IV9 O14 W7 O23 89.68 7.0 +IV9 O14 W7 O25 89.68 7.0 +IV9 O14 W7 O8 168.94 8.32 +IV9 O16 W7 O21 89.68 7.0 +IV9 O16 W7 O23 89.68 7.0 +IV9 O16 W7 O25 168.94 8.32 +IV9 O16 W7 O8 89.68 7.0 +IV9 O21 W7 O23 168.32 7.43 +IV9 O21 W7 O25 89.68 7.0 +IV9 O21 W7 O8 89.68 7.0 +IV9 O23 W7 O25 89.68 7.0 +IV9 O23 W7 O8 89.68 7.0 +IV9 O25 W7 O8 89.68 7.0 +IV9 O2 W8 O22 89.68 7.0 +IV9 O2 W8 O26 89.68 7.0 +IV9 O2 W8 O4 89.68 7.0 +IV9 O2 W8 O32 89.68 7.0 +IV9 O2 W8 O33 168.94 8.32 +IV9 O22 W8 O26 168.94 8.32 +IV9 O22 W8 O4 89.68 7.0 +IV9 O22 W8 O32 89.68 7.0 +IV9 O22 W8 O33 89.68 7.0 +IV9 O26 W8 O4 89.68 7.0 +IV9 O26 W8 O32 89.68 7.0 +IV9 O26 W8 O33 89.68 7.0 +IV9 O4 W8 O32 168.32 7.43 +IV9 O4 W8 O33 89.68 7.0 +IV9 O32 W8 O33 89.68 7.0 diff --git a/i/IWL.cif b/i/IWL.cif new file mode 100644 index 0000000000..ec5b5e26cb --- /dev/null +++ b/i/IWL.cif @@ -0,0 +1,314 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +IWL IWL "W11-O35 cluster" NON-POLYMER 35 0 . + +data_comp_IWL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IWL O43 O43 O O -2.00 118.560 126.710 148.187 +IWL O10 O10 O O -2.00 119.196 122.942 150.403 +IWL O11 O11 O O -2.00 116.887 125.052 148.890 +IWL O12 O12 O O -2.00 119.124 124.249 148.213 +IWL O13 O13 O O -1 117.074 125.100 144.366 +IWL O14 O14 O O -2.00 115.205 122.253 147.540 +IWL O16 O16 O O -1 114.851 123.560 145.603 +IWL O17 O17 O O -2.00 119.228 123.030 146.136 +IWL O18 O18 O O -1 115.724 119.800 147.765 +IWL O2 O2 O O -1 117.796 121.201 151.244 +IWL O20 O20 O O -2.00 119.295 121.715 148.159 +IWL O21 O21 O O -2.00 117.029 123.946 146.754 +IWL O22 O22 O O -1 115.309 121.230 149.617 +IWL O23 O23 O O -1 115.406 121.286 145.229 +IWL O24 O24 O O -2.00 118.914 125.387 150.380 +IWL O25 O25 O O -2.00 117.386 121.533 146.850 +IWL O26 O26 O O -1 117.068 124.094 151.010 +IWL O28 O28 O O -1 118.892 123.891 143.817 +IWL O31 O31 O O -2.00 117.564 120.198 149.050 +IWL O4 O4 O O -2.00 117.277 122.649 149.008 +IWL O6 O6 O O -1 116.635 126.359 147.008 +IWL O7 O7 O O -2.00 118.806 125.430 146.011 +IWL O8 O8 O O -2.00 117.113 122.701 144.678 +IWL O9 O9 O O -1 119.804 120.540 150.124 +IWL W1 W1 W W 0.00 118.108 124.052 149.615 +IWL W2 W2 W W 0.00 117.897 125.262 147.492 +IWL W3 W3 W W 0.00 118.461 121.549 149.672 +IWL W4 W4 W W 0.00 118.197 122.917 147.543 +IWL W5 W5 W W 0.00 118.041 124.018 145.331 +IWL W6 W6 W W 0.00 116.442 121.295 148.298 +IWL W7 W7 W W 0.00 116.176 122.561 146.131 +IWL W8 W8 W W 0.00 119.791 125.716 148.914 +IWL O32 O32 O O -1 121.181 125.056 149.729 +IWL O33 O33 O O -2.00 120.809 125.810 147.509 +IWL O34 O34 O O -1 119.929 128.636 147.336 +IWL W9 W9 W W 0.00 119.037 128.278 148.787 +IWL O35 O35 O O -2.00 120.302 127.286 149.478 +IWL O36 O36 O O -1 117.673 129.023 148.004 +IWL O37 O37 O O -1 121.696 130.978 149.364 +IWL W10 W10 W W 0.00 120.991 128.851 149.880 +IWL O38 O38 O O -2.00 119.637 129.825 149.331 +IWL O39 O39 O O -1 118.049 128.223 150.220 +IWL O40 O40 O O -1 120.749 128.898 151.794 +IWL W11 W11 W W 0.00 120.048 124.448 146.743 +IWL O41 O41 O O -1 121.138 124.798 145.430 +IWL O42 O42 O O -1 121.428 123.490 147.203 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IWL O43 W2 SING 1.74 0.03 1.74 0.03 +IWL O43 W8 SING 1.74 0.03 1.74 0.03 +IWL O43 W9 SING 1.74 0.03 1.74 0.03 +IWL O10 W1 SING 1.74 0.03 1.74 0.03 +IWL O10 W3 SING 1.74 0.03 1.74 0.03 +IWL O11 W1 SING 1.74 0.03 1.74 0.03 +IWL O11 W2 SING 1.74 0.03 1.74 0.03 +IWL O12 W1 SING 1.74 0.03 1.74 0.03 +IWL O12 W2 SING 1.74 0.03 1.74 0.03 +IWL O12 W4 SING 1.74 0.03 1.74 0.03 +IWL O12 W8 SING 1.74 0.03 1.74 0.03 +IWL O12 W11 SING 1.74 0.03 1.74 0.03 +IWL O13 W5 SING 1.74 0.03 1.74 0.03 +IWL O14 W6 SING 1.74 0.03 1.74 0.03 +IWL O14 W7 SING 1.74 0.03 1.74 0.03 +IWL O16 W7 SING 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"W10-O37 cluster" NON-POLYMER 37 0 . + +data_comp_IWZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IWZ O11 O11 O O -1 114.191 112.563 139.307 +IWZ O12 O12 O O -1 115.062 113.035 137.250 +IWZ O13 O13 O O -2.00 115.054 114.419 140.417 +IWZ O14 O14 O O -2.00 116.416 114.999 138.154 +IWZ O21 O21 O O -1 118.027 113.249 137.229 +IWZ O22 O22 O O -1 118.987 112.913 139.274 +IWZ O23 O23 O O -2.00 117.881 114.627 140.396 +IWZ O24 O24 O O -2.00 118.986 115.228 138.431 +IWZ O25 O25 O O -2.00 116.580 112.868 139.285 +IWZ O31 O31 O O -1 119.906 117.138 137.101 +IWZ O32 O32 O O -2.00 119.370 118.622 139.084 +IWZ O33 O33 O O -2.00 117.565 117.372 138.076 +IWZ O34 O34 O O -1 120.828 116.713 139.140 +IWZ O51 O51 O O -1 118.122 120.684 139.047 +IWZ O52 O52 O O -1 118.239 119.601 137.039 +IWZ O53 O53 O O -2.00 117.235 118.915 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+_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +IX3 O11 O11 O O -1 113.610 118.161 133.129 +IX3 O12 O12 O O -1 118.988 117.863 133.049 +IX3 O13 O13 O O -1 116.041 113.354 133.129 +IX3 O41 O41 O O -2.00 116.182 116.444 131.053 +IX3 O51 O51 O O -2.00 116.223 118.065 133.225 +IX3 O52 O52 O O -2.00 117.600 115.652 133.223 +IX3 O53 O53 O O -2.00 114.823 115.666 133.265 +IX3 O71 O71 O O -1 113.587 116.661 130.999 +IX3 O72 O72 O O -1 117.665 118.581 130.922 +IX3 O73 O73 O O -1 117.289 114.088 130.962 +IX3 W1 W1 W W 0.00 114.897 117.016 132.328 +IX3 W2 W2 W W 0.00 117.340 117.302 132.289 +IX3 W3 W3 W W 0.00 116.366 115.043 132.321 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +IX3 O11 W1 SING 1.9 0.03 1.9 0.03 +IX3 O12 W2 SING 1.9 0.03 1.9 0.03 +IX3 O13 W3 SING 1.9 0.03 1.9 0.03 +IX3 O41 W1 SING 1.9 0.03 1.9 0.03 +IX3 O41 W2 SING 1.9 0.03 1.9 0.03 +IX3 O41 W3 SING 1.9 0.03 1.9 0.03 +IX3 O51 W1 SING 1.9 0.03 1.9 0.03 +IX3 O51 W2 SING 1.7 0.06 1.7 0.06 +IX3 O52 W2 SING 1.9 0.03 1.9 0.03 +IX3 O52 W3 SING 1.7 0.06 1.7 0.06 +IX3 O53 W1 SING 1.7 0.06 1.7 0.06 +IX3 O53 W3 SING 1.9 0.03 1.9 0.03 +IX3 O71 W1 SING 1.9 0.03 1.9 0.03 +IX3 O72 W2 SING 1.9 0.03 1.9 0.03 +IX3 O73 W3 SING 1.9 0.03 1.9 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +IX3 acedrg 311 'dictionary generator' +IX3 'acedrg_database' 12 'data source' +IX3 rdkit 2019.09.1 'Chemoinformatics tool' +IX3 metalCoord 0.1.63 'metal coordination analysis' +IX3 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +IX3 O11 W1 O41 154.81 5.33 +IX3 O11 W1 O51 87.25 2.86 +IX3 O11 W1 O53 102.46 2.86 +IX3 O11 W1 O71 87.25 2.86 +IX3 O41 W1 O51 87.25 2.86 +IX3 O41 W1 O53 102.46 2.86 +IX3 O41 W1 O71 87.25 2.86 +IX3 O51 W1 O53 102.46 2.86 +IX3 O51 W1 O71 154.81 5.33 +IX3 O53 W1 O71 102.46 2.86 +IX3 O12 W2 O41 154.81 5.33 +IX3 O12 W2 O51 102.46 2.86 +IX3 O12 W2 O52 87.25 2.86 +IX3 O12 W2 O72 87.25 2.86 +IX3 O41 W2 O51 102.46 2.86 +IX3 O41 W2 O52 87.25 2.86 +IX3 O41 W2 O72 87.25 2.86 +IX3 O51 W2 O52 102.46 2.86 +IX3 O51 W2 O72 102.46 2.86 +IX3 O52 W2 O72 154.81 5.33 +IX3 O13 W3 O41 154.81 5.33 +IX3 O13 W3 O52 102.46 2.86 +IX3 O13 W3 O53 87.25 2.86 +IX3 O13 W3 O73 87.25 2.86 +IX3 O41 W3 O52 102.46 2.86 +IX3 O41 W3 O53 87.25 2.86 +IX3 O41 W3 O73 87.25 2.86 +IX3 O52 W3 O53 102.46 2.86 +IX3 O52 W3 O73 102.46 2.86 +IX3 O53 W3 O73 154.81 5.33 diff --git a/j/J0K.cif b/j/J0K.cif index 990d131dc1..2a9d711658 100644 --- a/j/J0K.cif +++ b/j/J0K.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J0K J0K . NON-POLYMER 62 33 . data_comp_J0K - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,69 +20,69 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J0K IR1 IR1 IR IR 3.00 18.611 7.460 11.434 -J0K N1 N1 N NRD6 0 17.286 7.875 9.847 -J0K C2 C2 C CR16 0 16.523 9.246 8.017 -J0K N3 N3 N N32 0 17.016 -1.196 16.249 -J0K C4 C4 C CR16 0 15.149 8.987 10.003 -J0K C5 C5 C CR6 0 16.149 8.162 10.505 -J0K C6 C6 C C 0 16.002 7.540 11.874 -J0K O1 O1 O O 0 16.010 -0.042 18.145 -J0K C13 C13 C CR5 0 20.494 7.250 12.482 -J0K C14 C14 C CR5 0 20.691 8.050 11.309 -J0K C21 C21 C CH3 0 21.599 7.729 10.151 -J0K C15 C15 C CR5 -1 19.878 9.220 11.428 -J0K C20 C20 C CH3 0 19.782 10.357 10.445 -J0K C16 C16 C CR5 0 19.169 9.140 12.671 -J0K C19 C19 C CH3 0 18.209 10.148 13.246 -J0K C22 C22 C CH3 0 21.135 5.926 12.803 -J0K C17 C17 C CR5 0 19.557 7.927 13.322 -J0K C18 C18 C CH3 0 19.035 7.488 14.662 -J0K CL1 CL1 CL CL -1 18.985 5.436 10.199 -J0K C1 C1 C CR16 0 17.440 8.405 8.622 -J0K O5 O5 O OH1 0 14.411 10.372 8.137 -J0K C3 C3 C CR6 0 15.332 9.548 8.727 -J0K S1 S1 S S3 0 15.795 -0.292 16.758 -J0K C10 C10 C CR6 0 15.850 1.271 15.929 -J0K O2 O2 O O 0 14.599 -0.956 16.357 -J0K C11 C11 C CR16 0 14.669 1.914 15.583 -J0K C12 C12 C CR16 0 14.722 3.136 14.940 -J0K C9 C9 C CR16 0 17.072 1.862 15.641 -J0K C8 C8 C CR16 0 17.103 3.086 15.000 -J0K C23 C23 C CH2 0 16.447 5.161 12.500 -J0K C24 C24 C CH2 0 15.975 5.095 13.943 -J0K C7 C7 C CR6 0 15.934 3.740 14.621 -J0K N2 N2 N N -1 16.827 6.521 12.127 -J0K O3 O3 O O 0 15.193 7.997 12.687 -J0K H1 H1 H H 0 16.666 9.608 7.160 -J0K H2 H2 H H 0 17.793 -0.883 16.444 -J0K H3 H3 H H 0 16.900 -2.037 16.388 -J0K H4 H4 H H 0 14.367 9.171 10.500 -J0K H5 H5 H H 0 21.206 8.043 9.322 -J0K H6 H6 H H 0 21.730 6.770 10.085 -J0K H7 H7 H H 0 22.459 8.161 10.283 -J0K H8 H8 H H 0 18.881 10.715 10.437 -J0K H9 H9 H H 0 19.997 10.048 9.551 -J0K H10 H10 H H 0 20.403 11.058 10.698 -J0K H11 H11 H H 0 17.482 9.694 13.702 -J0K H12 H12 H H 0 17.834 10.695 12.540 -J0K H13 H13 H H 0 18.677 10.718 13.878 -J0K H14 H14 H H 0 21.424 5.918 13.730 -J0K H15 H15 H H 0 21.908 5.779 12.236 -J0K H16 H16 H H 0 20.494 5.211 12.664 -J0K H17 H17 H H 0 19.277 8.144 15.336 -J0K H18 H18 H H 0 19.412 6.629 14.910 -J0K H19 H19 H H 0 18.069 7.411 14.625 -J0K H20 H20 H H 0 18.239 8.208 8.153 -J0K H21 H21 H H 0 13.719 10.508 8.629 -J0K H22 H22 H H 0 13.842 1.520 15.778 -J0K H23 H23 H H 0 13.915 3.565 14.704 -J0K H24 H24 H H 0 17.870 1.432 15.877 -J0K H25 H25 H H 0 17.938 3.480 14.802 -J0K H26 H26 H H 0 15.731 4.850 11.906 -J0K H27 H27 H H 0 17.218 4.566 12.380 -J0K H28 H28 H H 0 15.079 5.490 13.978 -J0K H29 H29 H H 0 16.552 5.677 14.473 +J0K IR1 IR1 IR IR 3.00 18.739 7.714 11.374 +J0K N1 N1 N NRD6 1 16.961 8.559 10.514 +J0K C2 C2 C CR16 0 15.765 10.125 9.111 +J0K N3 N3 N N32 0 16.057 -1.313 16.117 +J0K C4 C4 C CR16 0 14.769 7.988 9.662 +J0K C5 C5 C CR6 0 15.917 7.718 10.401 +J0K C6 C6 C C 0 16.045 6.403 11.130 +J0K O1 O1 O O 0 15.721 0.013 18.134 +J0K C13 C13 C CR5 0 20.567 7.332 12.485 +J0K C14 C14 C CR5 0 20.882 8.062 11.293 +J0K C21 C21 C CH3 0 21.793 7.627 10.176 +J0K C15 C15 C CR5 -1 20.207 9.317 11.346 +J0K C20 C20 C CH3 0 20.342 10.358 10.268 +J0K C16 C16 C CR5 0 19.456 9.365 12.569 +J0K C19 C19 C CH3 0 18.592 10.483 13.088 +J0K C22 C22 C CH3 0 21.117 5.967 12.798 +J0K C17 C17 C CR5 0 19.686 8.140 13.274 +J0K C18 C18 C CH3 0 19.079 7.848 14.618 +J0K CL1 CL1 CL CL -1 18.832 6.449 9.335 +J0K C1 C1 C CR16 0 16.850 9.739 9.878 +J0K O5 O5 O OH1 0 13.597 9.587 8.245 +J0K C3 C3 C CR6 0 14.680 9.221 8.997 +J0K S1 S1 S S3 0 15.259 -0.097 16.789 +J0K C10 C10 C CR6 0 15.700 1.404 15.961 +J0K O2 O2 O O 0 13.873 -0.338 16.556 +J0K C11 C11 C CR16 0 14.734 2.366 15.701 +J0K C12 C12 C CR16 0 15.093 3.535 15.058 +J0K C9 C9 C CR16 0 17.017 1.624 15.586 +J0K C8 C8 C CR16 0 17.357 2.801 14.946 +J0K C23 C23 C CH2 0 17.432 5.031 12.604 +J0K C24 C24 C CH2 0 16.775 5.077 13.975 +J0K C7 C7 C CR6 0 16.402 3.771 14.649 +J0K N2 N2 N N -1 17.175 6.244 11.829 +J0K O3 O3 O O 0 15.137 5.563 11.061 +J0K H1 H1 H H 0 15.732 10.959 8.677 +J0K H2 H2 H H 0 16.912 -1.255 16.186 +J0K H3 H3 H H 0 15.751 -1.538 15.346 +J0K H4 H4 H H 0 14.062 7.363 9.605 +J0K H5 H5 H H 0 21.392 7.837 9.318 +J0K H6 H6 H H 0 21.947 6.670 10.218 +J0K H7 H7 H H 0 22.644 8.090 10.253 +J0K H8 H8 H H 0 19.769 11.117 10.461 +J0K H9 H9 H H 0 20.081 9.981 9.412 +J0K H10 H10 H H 0 21.263 10.661 10.219 +J0K H11 H11 H H 0 17.705 10.145 13.295 +J0K H12 H12 H H 0 18.513 11.183 12.423 +J0K H13 H13 H H 0 18.989 10.854 13.893 +J0K H14 H14 H H 0 20.900 5.718 13.710 +J0K H15 H15 H H 0 22.083 5.972 12.697 +J0K H16 H16 H H 0 20.734 5.315 12.189 +J0K H17 H17 H H 0 19.421 8.475 15.275 +J0K H18 H18 H H 0 19.303 6.947 14.897 +J0K H19 H19 H H 0 18.112 7.927 14.567 +J0K H20 H20 H H 0 17.564 10.345 9.951 +J0K H21 H21 H H 0 12.982 8.985 8.225 +J0K H22 H22 H H 0 13.844 2.223 15.954 +J0K H23 H23 H H 0 14.429 4.182 14.882 +J0K H24 H24 H H 0 17.671 0.977 15.763 +J0K H25 H25 H H 0 18.255 2.941 14.690 +J0K H26 H26 H H 0 17.101 4.249 12.111 +J0K H27 H27 H H 0 18.396 4.918 12.714 +J0K H28 H28 H H 0 15.971 5.632 13.904 +J0K H29 H29 H H 0 17.380 5.548 14.574 loop_ _chem_comp_acedrg.comp_id @@ -162,14 +161,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J0K N1 IR1 SING n 2.1 0.03 2.1 0.03 -J0K C13 IR1 SING n 2.17 0.02 2.17 0.02 -J0K C14 IR1 SING n 2.17 0.02 2.17 0.02 -J0K C15 IR1 SING n 2.17 0.02 2.17 0.02 -J0K C16 IR1 SING n 2.16 0.01 2.16 0.01 -J0K C17 IR1 SING n 2.17 0.02 2.17 0.02 -J0K IR1 N2 SING n 2.11 0.03 2.11 0.03 -J0K IR1 CL1 SING n 2.4 0.02 2.4 0.02 +J0K N1 IR1 SINGLE n 2.1 0.03 2.1 0.03 +J0K C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0K C14 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0K C15 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0K C16 IR1 SINGLE n 2.16 0.01 2.16 0.01 +J0K C17 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0K IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +J0K IR1 CL1 SINGLE n 2.4 0.02 2.4 0.02 J0K N1 C5 DOUBLE y 1.344 0.0108 1.344 0.0108 J0K N1 C1 SINGLE y 1.342 0.0100 1.342 0.0100 J0K C2 C1 DOUBLE y 1.385 0.0122 1.385 0.0122 @@ -240,139 +239,143 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J0K C5 N1 C1 116.257 1.50 -J0K C1 C2 C3 118.225 1.50 -J0K C1 C2 H1 121.911 1.50 -J0K C3 C2 H1 119.864 2.21 -J0K S1 N3 H2 113.417 3.00 -J0K S1 N3 H3 113.417 3.00 -J0K H2 N3 H3 116.246 3.00 -J0K C5 C4 C3 118.186 1.50 -J0K C5 C4 H4 121.167 1.50 -J0K C3 C4 H4 120.647 1.50 -J0K N1 C5 C4 123.806 1.50 -J0K N1 C5 C6 116.870 1.50 -J0K C4 C5 C6 119.324 1.50 -J0K C5 C6 N2 115.399 1.50 -J0K C5 C6 O3 120.323 1.50 -J0K N2 C6 O3 124.277 1.50 -J0K C14 C13 C22 126.000 3.00 -J0K C14 C13 C17 108.000 1.50 -J0K C22 C13 C17 126.000 3.00 -J0K C13 C14 C21 126.000 3.00 -J0K C13 C14 C15 108.000 1.50 -J0K C21 C14 C15 126.000 3.00 -J0K C14 C21 H5 109.590 1.50 -J0K C14 C21 H6 109.590 1.50 -J0K C14 C21 H7 109.590 1.50 -J0K H5 C21 H6 109.322 1.87 -J0K H5 C21 H7 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0.785 -J0K C14 IR1 C17 64.697 0.654 -J0K C15 IR1 C16 38.933 0.577 -J0K C15 IR1 C17 64.845 0.758 -J0K C16 IR1 C17 38.876 0.552 +J0K IR1 N1 C5 121.8715 5.0 +J0K IR1 N1 C1 121.8715 5.0 +J0K IR1 N2 C6 118.8850 5.0 +J0K IR1 N2 C23 118.8850 5.0 +J0K C5 N1 C1 116.257 1.50 +J0K C1 C2 C3 118.225 1.50 +J0K C1 C2 H1 121.911 1.50 +J0K C3 C2 H1 119.864 2.21 +J0K S1 N3 H2 113.417 3.00 +J0K S1 N3 H3 113.417 3.00 +J0K H2 N3 H3 116.246 3.00 +J0K C5 C4 C3 118.186 1.50 +J0K C5 C4 H4 121.167 1.50 +J0K C3 C4 H4 120.647 1.50 +J0K N1 C5 C4 123.806 1.50 +J0K N1 C5 C6 116.870 1.50 +J0K C4 C5 C6 119.324 1.50 +J0K C5 C6 N2 115.399 1.50 +J0K C5 C6 O3 120.323 1.50 +J0K N2 C6 O3 124.277 1.50 +J0K C14 C13 C22 126.000 3.00 +J0K C14 C13 C17 108.000 1.50 +J0K C22 C13 C17 126.000 3.00 +J0K C13 C14 C21 126.000 3.00 +J0K C13 C14 C15 108.000 1.50 +J0K C21 C14 C15 126.000 3.00 +J0K C14 C21 H5 109.590 1.50 +J0K C14 C21 H6 109.590 1.50 +J0K C14 C21 H7 109.590 1.50 +J0K H5 C21 H6 109.322 1.87 +J0K H5 C21 H7 109.322 1.87 +J0K H6 C21 H7 109.322 1.87 +J0K C14 C15 C20 126.000 3.00 +J0K C14 C15 C16 108.000 1.50 +J0K C20 C15 C16 126.000 3.00 +J0K C15 C20 H8 109.590 1.50 +J0K C15 C20 H9 109.590 1.50 +J0K C15 C20 H10 109.590 1.50 +J0K H8 C20 H9 109.322 1.87 +J0K H8 C20 H10 109.322 1.87 +J0K H9 C20 H10 109.322 1.87 +J0K C15 C16 C19 126.000 3.00 +J0K C15 C16 C17 108.000 1.50 +J0K C19 C16 C17 126.000 3.00 +J0K C16 C19 H11 109.590 1.50 +J0K C16 C19 H12 109.590 1.50 +J0K C16 C19 H13 109.590 1.50 +J0K H11 C19 H12 109.322 1.87 +J0K H11 C19 H13 109.322 1.87 +J0K H12 C19 H13 109.322 1.87 +J0K C13 C22 H14 109.590 1.50 +J0K C13 C22 H15 109.590 1.50 +J0K C13 C22 H16 109.590 1.50 +J0K H14 C22 H15 109.322 1.87 +J0K H14 C22 H16 109.322 1.87 +J0K H15 C22 H16 109.322 1.87 +J0K C13 C17 C16 108.000 1.50 +J0K C13 C17 C18 126.000 3.00 +J0K C16 C17 C18 126.000 3.00 +J0K C17 C18 H17 109.590 1.50 +J0K C17 C18 H18 109.590 1.50 +J0K C17 C18 H19 109.590 1.50 +J0K H17 C18 H18 109.322 1.87 +J0K H17 C18 H19 109.322 1.87 +J0K H18 C18 H19 109.322 1.87 +J0K N1 C1 C2 123.913 1.50 +J0K N1 C1 H20 117.931 1.50 +J0K C2 C1 H20 118.155 1.50 +J0K C3 O5 H21 109.970 3.00 +J0K C2 C3 C4 119.613 1.50 +J0K C2 C3 O5 119.987 3.00 +J0K C4 C3 O5 120.400 3.00 +J0K N3 S1 O1 107.150 1.50 +J0K N3 S1 C10 108.409 1.50 +J0K N3 S1 O2 107.150 1.50 +J0K O1 S1 C10 107.403 1.50 +J0K O1 S1 O2 119.006 1.50 +J0K C10 S1 O2 107.403 1.50 +J0K S1 C10 C11 119.751 1.50 +J0K S1 C10 C9 119.751 1.50 +J0K C11 C10 C9 120.498 1.50 +J0K C10 C11 C12 119.420 1.50 +J0K C10 C11 H22 120.231 1.50 +J0K C12 C11 H22 120.348 1.50 +J0K C11 C12 C7 121.323 1.50 +J0K C11 C12 H23 119.265 1.50 +J0K C7 C12 H23 119.412 1.50 +J0K C10 C9 C8 119.420 1.50 +J0K C10 C9 H24 120.231 1.50 +J0K C8 C9 H24 120.348 1.50 +J0K C9 C8 C7 121.323 1.50 +J0K C9 C8 H25 119.265 1.50 +J0K C7 C8 H25 119.412 1.50 +J0K C24 C23 N2 110.495 1.95 +J0K C24 C23 H26 109.615 1.50 +J0K C24 C23 H27 109.615 1.50 +J0K N2 C23 H26 109.418 1.50 +J0K N2 C23 H27 109.418 1.50 +J0K H26 C23 H27 107.988 1.50 +J0K C23 C24 C7 112.948 3.00 +J0K C23 C24 H28 108.769 1.50 +J0K C23 C24 H29 108.769 1.50 +J0K C7 C24 H28 109.203 1.50 +J0K C7 C24 H29 109.203 1.50 +J0K H28 C24 H29 107.848 1.76 +J0K C12 C7 C8 118.016 1.50 +J0K C12 C7 C24 120.992 1.98 +J0K C8 C7 C24 120.992 1.98 +J0K C6 N2 C23 122.230 3.00 +J0K N1 IR1 CL1 86.02 2.72 +J0K N1 IR1 N2 77.8 4.41 +J0K N1 IR1 C13 158.59 7.2 +J0K N1 IR1 C14 127.74 13.36 +J0K N1 IR1 C15 102.09 5.66 +J0K N1 IR1 C16 106.86 8.01 +J0K N1 IR1 C17 138.99 13.72 +J0K CL1 IR1 N2 86.18 2.57 +J0K CL1 IR1 C13 101.7 8.77 +J0K CL1 IR1 C14 96.45 4.93 +J0K CL1 IR1 C15 123.15 12.94 +J0K CL1 IR1 C16 153.81 6.49 +J0K CL1 IR1 C17 134.66 13.73 +J0K N2 IR1 C13 117.65 11.26 +J0K N2 IR1 C14 153.03 11.54 +J0K N2 IR1 C15 150.0 12.73 +J0K N2 IR1 C16 114.48 10.7 +J0K N2 IR1 C17 99.96 3.75 +J0K C13 IR1 C14 38.76 0.6 +J0K C13 IR1 C15 64.78 0.68 +J0K C13 IR1 C16 65.06 0.7 +J0K C13 IR1 C17 38.58 0.72 +J0K C14 IR1 C15 38.45 0.63 +J0K C14 IR1 C16 64.94 0.79 +J0K C14 IR1 C17 64.7 0.65 +J0K C15 IR1 C16 38.93 0.58 +J0K C15 IR1 C17 64.85 0.76 +J0K C16 IR1 C17 38.88 0.55 loop_ _chem_comp_tor.comp_id @@ -384,52 +387,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J0K const_55 C2 C1 N1 C5 0.000 0.0 1 -J0K const_37 C4 C5 N1 C1 0.000 0.0 1 -J0K sp2_sp3_13 C14 C15 C20 H8 150.000 20.0 6 -J0K const_29 C14 C15 C16 C17 0.000 0.0 1 -J0K const_32 C20 C15 C16 C19 0.000 0.0 1 -J0K sp2_sp3_19 C15 C16 C19 H11 150.000 20.0 6 -J0K const_33 C15 C16 C17 C13 0.000 0.0 1 -J0K const_36 C19 C16 C17 C18 0.000 0.0 1 -J0K sp2_sp3_25 C13 C17 C18 H17 150.000 20.0 6 -J0K sp2_sp2_67 C2 C3 O5 H21 180.000 5.0 2 -J0K const_51 N1 C1 C2 C3 0.000 0.0 1 -J0K const_54 H20 C1 C2 H1 0.000 0.0 1 -J0K const_47 C1 C2 C3 C4 0.000 0.0 1 -J0K const_50 H1 C2 C3 O5 0.000 0.0 1 -J0K sp2_sp3_33 C11 C10 S1 N3 30.000 20.0 6 -J0K const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -J0K const_sp2_sp2_4 S1 C10 C11 H22 0.000 0.0 1 -J0K const_69 C11 C10 C9 C8 0.000 0.0 1 -J0K const_72 S1 C10 C9 H24 0.000 0.0 1 -J0K const_sp2_sp2_5 C10 C11 C12 C7 0.000 0.0 1 -J0K const_sp2_sp2_8 H22 C11 C12 H23 0.000 0.0 1 -J0K const_sp2_sp2_9 C11 C12 C7 C8 0.000 0.0 1 -J0K const_12 H23 C12 C7 C24 0.000 0.0 1 -J0K const_17 C7 C8 C9 C10 0.000 0.0 1 -J0K const_20 H25 C8 C9 H24 0.000 0.0 1 -J0K const_13 C12 C7 C8 C9 0.000 0.0 1 -J0K const_16 C24 C7 C8 H25 0.000 0.0 1 -J0K sp3_sp3_7 N2 C23 C24 C7 180.000 10.0 3 -J0K sp2_sp3_38 C6 N2 C23 C24 120.000 20.0 6 -J0K sp2_sp3_41 C12 C7 C24 C23 -90.000 20.0 6 -J0K sp3_sp3_2 H2 N3 S1 O1 -60.000 10.0 3 -J0K const_43 C2 C3 C4 C5 0.000 0.0 1 -J0K const_46 O5 C3 C4 H4 0.000 0.0 1 -J0K const_39 C3 C4 C5 N1 0.000 0.0 1 -J0K const_42 H4 C4 C5 C6 0.000 0.0 1 -J0K sp2_sp2_57 C4 C5 C6 N2 180.000 5.0 2 -J0K sp2_sp2_60 N1 C5 C6 O3 180.000 5.0 2 -J0K sp2_sp2_61 C5 C6 N2 C23 180.000 5.0 2 -J0K sp2_sp3_1 C14 C13 C22 H14 150.000 20.0 6 -J0K const_63 C14 C13 C17 C16 0.000 0.0 1 -J0K const_66 C22 C13 C17 C18 0.000 0.0 1 -J0K const_21 C17 C13 C14 C15 0.000 0.0 1 -J0K const_24 C22 C13 C14 C21 0.000 0.0 1 -J0K const_25 C13 C14 C15 C16 0.000 0.0 1 -J0K const_28 C21 C14 C15 C20 0.000 0.0 1 -J0K sp2_sp3_7 C13 C14 C21 H5 150.000 20.0 6 +J0K const_0 C2 C1 N1 C5 0.000 0.0 1 +J0K const_1 C6 C5 N1 C1 180.000 0.0 1 +J0K sp2_sp3_1 C14 C15 C20 H8 150.000 20.0 6 +J0K const_2 C20 C15 C16 C19 0.000 0.0 1 +J0K sp2_sp3_2 C15 C16 C19 H11 150.000 20.0 6 +J0K const_3 C19 C16 C17 C18 0.000 0.0 1 +J0K sp2_sp3_3 C13 C17 C18 H17 150.000 20.0 6 +J0K sp2_sp2_1 C2 C3 O5 H21 180.000 5.0 2 +J0K const_4 N1 C1 C2 C3 0.000 0.0 1 +J0K const_5 C1 C2 C3 O5 180.000 0.0 1 +J0K sp2_sp3_4 C11 C10 S1 N3 30.000 20.0 6 +J0K const_6 S1 C10 C11 C12 180.000 0.0 1 +J0K const_7 S1 C10 C9 C8 180.000 0.0 1 +J0K const_8 C10 C11 C12 C7 0.000 0.0 1 +J0K const_9 C11 C12 C7 C24 180.000 0.0 1 +J0K const_10 C7 C8 C9 C10 0.000 0.0 1 +J0K const_11 C24 C7 C8 C9 180.000 0.0 1 +J0K sp3_sp3_1 N2 C23 C24 C7 180.000 10.0 3 +J0K sp2_sp3_5 C6 N2 C23 C24 120.000 20.0 6 +J0K sp2_sp3_6 C12 C7 C24 C23 -90.000 20.0 6 +J0K sp3_sp3_2 H2 N3 S1 O1 -60.000 10.0 3 +J0K const_12 O5 C3 C4 C5 180.000 0.0 1 +J0K const_13 C3 C4 C5 C6 180.000 0.0 1 +J0K sp2_sp2_2 N1 C5 C6 N2 0.000 5.0 2 +J0K sp2_sp2_3 O3 C6 N2 C23 0.000 5.0 2 +J0K sp2_sp3_7 C14 C13 C22 H14 150.000 20.0 6 +J0K const_14 C22 C13 C17 C18 0.000 0.0 1 +J0K const_15 C22 C13 C14 C21 0.000 0.0 1 +J0K const_16 C21 C14 C15 C20 0.000 0.0 1 +J0K sp2_sp3_8 C13 C14 C21 H5 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -446,6 +433,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +J0K plan-5 IR1 0.060 +J0K plan-5 N1 0.060 +J0K plan-5 C5 0.060 +J0K plan-5 C1 0.060 +J0K plan-6 IR1 0.060 +J0K plan-6 N2 0.060 +J0K plan-6 C6 0.060 +J0K plan-6 C23 0.060 J0K plan-1 C1 0.020 J0K plan-1 C2 0.020 J0K plan-1 C3 0.020 @@ -512,14 +507,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J0K acedrg 290 "dictionary generator" -J0K acedrg_database 12 "data source" -J0K rdkit 2019.09.1 "Chemoinformatics tool" -J0K servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J0K servalcat 0.4.62 'optimization tool' +J0K acedrg 311 'dictionary generator' +J0K 'acedrg_database' 12 'data source' +J0K rdkit 2019.09.1 'Chemoinformatics tool' +J0K servalcat 0.4.93 'optimization tool' +J0K metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J0N.cif b/j/J0N.cif index bdd5700574..c0eec9184f 100644 --- a/j/J0N.cif +++ b/j/J0N.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J0N J0N . NON-POLYMER 61 32 . data_comp_J0N - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,68 +20,68 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J0N IR1 IR1 IR IR 3.00 18.125 7.616 11.535 -J0N C1 C1 C CR16 0 16.441 9.506 9.749 -J0N C3 C3 C CR16 0 14.808 10.744 10.918 -J0N C4 C4 C CR16 0 14.733 9.708 11.826 -J0N C11 C11 C CR16 0 14.819 1.947 15.658 -J0N C2 C2 C CR16 0 15.679 10.645 9.864 -J0N N1 N1 N NRD6 0 16.404 8.491 10.622 -J0N C5 C5 C CR6 0 15.541 8.602 11.637 -J0N C10 C10 C CR6 0 15.870 1.131 16.051 -J0N C9 C9 C CR16 0 17.179 1.575 15.929 -J0N C8 C8 C CR16 0 17.426 2.829 15.403 -J0N C7 C7 C CR6 0 16.391 3.662 14.988 -J0N C6 C6 C C 0 15.486 7.445 12.604 -J0N O1 O1 O O 0 15.471 -0.327 18.143 -J0N C13 C13 C CR5 0 19.927 7.178 12.653 -J0N C14 C14 C CR5 0 20.285 7.607 11.337 -J0N C21 C21 C CH3 0 21.054 6.810 10.316 -J0N C15 C15 C CR5 -1 19.802 8.939 11.153 -J0N C20 C20 C CH3 0 20.004 9.758 9.905 -J0N C16 C16 C CR5 0 19.137 9.336 12.358 -J0N C19 C19 C CH3 0 18.481 10.665 12.626 -J0N C22 C22 C CH3 0 20.256 5.825 13.227 -J0N C17 C17 C CR5 0 19.216 8.249 13.285 -J0N C18 C18 C CH3 0 18.636 8.260 14.675 -J0N CL1 CL1 CL CL -1 17.841 5.912 9.853 -J0N S1 S1 S S3 0 15.529 -0.470 16.726 -J0N O2 O2 O O 0 14.392 -0.991 16.041 -J0N C12 C12 C CR16 0 15.087 3.199 15.137 -J0N C23 C23 C CH2 0 16.519 5.211 12.931 -J0N C24 C24 C CH2 0 16.674 5.041 14.432 -J0N N3 N3 N N32 0 16.752 -1.455 16.404 -J0N N2 N2 N N -1 16.538 6.623 12.564 -J0N O3 O3 O O 0 14.511 7.301 13.351 -J0N H1 H1 H H 0 17.043 9.442 9.026 -J0N H2 H2 H H 0 14.268 11.510 11.022 -J0N H3 H3 H H 0 14.148 9.754 12.550 -J0N H4 H4 H H 0 13.934 1.651 15.742 -J0N H5 H5 H H 0 15.750 11.338 9.229 -J0N H6 H6 H H 0 17.890 1.028 16.195 -J0N H7 H7 H H 0 18.318 3.124 15.320 -J0N H8 H8 H H 0 20.719 6.999 9.425 -J0N H9 H9 H H 0 20.956 5.861 10.486 -J0N H10 H10 H H 0 21.995 7.047 10.361 -J0N H11 H11 H H 0 19.369 10.490 9.876 -J0N H12 H12 H H 0 19.870 9.204 9.120 -J0N H13 H13 H H 0 20.906 10.116 9.895 -J0N H14 H14 H H 0 17.718 10.548 13.214 -J0N H15 H15 H H 0 18.171 11.058 11.796 -J0N H16 H16 H H 0 19.120 11.263 13.045 -J0N H17 H17 H H 0 20.194 5.846 14.194 -J0N H18 H18 H H 0 21.161 5.573 12.982 -J0N H19 H19 H H 0 19.634 5.165 12.880 -J0N H20 H20 H H 0 18.772 9.129 15.084 -J0N H21 H21 H H 0 19.070 7.590 15.226 -J0N H22 H22 H H 0 17.685 8.071 14.632 -J0N H23 H23 H H 0 14.368 3.748 14.867 -J0N H24 H24 H H 0 15.673 4.809 12.640 -J0N H25 H25 H H 0 17.249 4.744 12.471 -J0N H26 H26 H H 0 17.586 5.300 14.675 -J0N H27 H27 H H 0 16.075 5.679 14.871 -J0N H28 H28 H H 0 17.490 -1.236 16.786 -J0N H29 H29 H H 0 16.539 -2.287 16.437 +J0N IR1 IR1 IR IR 3.00 18.336 7.796 11.640 +J0N C1 C1 C CR16 0 16.393 10.116 10.752 +J0N C3 C3 C CR16 0 14.045 9.976 10.593 +J0N C4 C4 C CR16 0 14.129 8.714 11.143 +J0N C11 C11 C CR16 0 14.704 2.389 15.892 +J0N C2 C2 C CR16 0 15.196 10.690 10.396 +J0N N1 N1 N NRD6 1 16.513 8.893 11.288 +J0N C5 C5 C CR6 0 15.376 8.216 11.476 +J0N C10 C10 C CR6 0 15.624 1.383 16.155 +J0N C9 C9 C CR16 0 16.965 1.573 15.857 +J0N C8 C8 C CR16 0 17.375 2.763 15.287 +J0N C7 C7 C CR6 0 16.472 3.781 15.000 +J0N C6 C6 C C 0 15.506 6.839 12.077 +J0N O1 O1 O O 0 15.487 -0.102 18.261 +J0N C13 C13 C CR5 0 20.280 7.188 12.385 +J0N C14 C14 C CR5 0 20.448 7.866 11.139 +J0N C21 C21 C CH3 0 21.058 7.287 9.890 +J0N C15 C15 C CR5 -1 19.953 9.198 11.282 +J0N C20 C20 C CH3 0 19.989 10.211 10.170 +J0N C16 C16 C CR5 0 19.473 9.346 12.624 +J0N C19 C19 C CH3 0 18.873 10.564 13.274 +J0N C22 C22 C CH3 0 20.720 5.767 12.616 +J0N C17 C17 C CR5 0 19.679 8.107 13.306 +J0N C18 C18 C CH3 0 19.314 7.891 14.750 +J0N CL1 CL1 CL CL -1 17.795 6.802 9.511 +J0N S1 S1 S S3 0 15.096 -0.138 16.890 +J0N O2 O2 O O 0 13.719 -0.325 16.572 +J0N C12 C12 C CR16 0 15.134 3.572 15.321 +J0N C23 C23 C CH2 0 17.046 5.119 12.877 +J0N C24 C24 C CH2 0 16.939 5.085 14.392 +J0N N3 N3 N N32 0 15.895 -1.347 16.207 +J0N N2 N2 N N -1 16.759 6.447 12.339 +J0N O3 O3 O O 0 14.496 6.155 12.290 +J0N H1 H1 H H 0 17.174 10.614 10.619 +J0N H2 H2 H H 0 13.208 10.341 10.357 +J0N H3 H3 H H 0 13.358 8.210 11.285 +J0N H4 H4 H H 0 13.798 2.267 16.095 +J0N H5 H5 H H 0 15.170 11.555 10.022 +J0N H6 H6 H H 0 17.588 0.896 16.036 +J0N H7 H7 H H 0 18.289 2.884 15.083 +J0N H8 H8 H H 0 20.648 7.678 9.103 +J0N H9 H9 H H 0 20.918 6.327 9.861 +J0N H10 H10 H H 0 22.012 7.471 9.880 +J0N H11 H11 H H 0 19.550 11.030 10.447 +J0N H12 H12 H H 0 19.529 9.859 9.391 +J0N H13 H13 H H 0 20.911 10.407 9.937 +J0N H14 H14 H H 0 18.036 10.330 13.706 +J0N H15 H15 H H 0 18.700 11.248 12.609 +J0N H16 H16 H H 0 19.490 10.914 13.938 +J0N H17 H17 H H 0 20.551 5.507 13.534 +J0N H18 H18 H H 0 21.671 5.687 12.436 +J0N H19 H19 H H 0 20.232 5.175 12.021 +J0N H20 H20 H H 0 19.764 8.549 15.305 +J0N H21 H21 H H 0 19.581 7.004 15.035 +J0N H22 H22 H H 0 18.353 7.982 14.860 +J0N H23 H23 H H 0 14.504 4.252 15.141 +J0N H24 H24 H H 0 16.423 4.466 12.492 +J0N H25 H25 H H 0 17.947 4.851 12.610 +J0N H26 H26 H H 0 17.819 5.298 14.760 +J0N H27 H27 H H 0 16.332 5.801 14.675 +J0N H28 H28 H H 0 16.745 -1.324 16.329 +J0N H29 H29 H H 0 15.630 -1.524 15.408 loop_ _chem_comp_acedrg.comp_id @@ -160,14 +159,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J0N N1 IR1 SING n 2.11 0.03 2.11 0.03 -J0N C13 IR1 SING n 2.17 0.02 2.17 0.02 -J0N C14 IR1 SING n 2.17 0.02 2.17 0.02 -J0N C15 IR1 SING n 2.17 0.02 2.17 0.02 -J0N C16 IR1 SING n 2.16 0.02 2.16 0.02 -J0N C17 IR1 SING n 2.16 0.02 2.16 0.02 -J0N IR1 N2 SING n 2.11 0.03 2.11 0.03 -J0N IR1 CL1 SING n 2.41 0.02 2.41 0.02 +J0N N1 IR1 SINGLE n 2.11 0.03 2.11 0.03 +J0N C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0N C14 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0N C15 IR1 SINGLE n 2.17 0.02 2.17 0.02 +J0N C16 IR1 SINGLE n 2.16 0.02 2.16 0.02 +J0N C17 IR1 SINGLE n 2.16 0.02 2.16 0.02 +J0N IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +J0N IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 J0N C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 J0N C1 N1 SINGLE y 1.338 0.0108 1.338 0.0108 J0N C3 C4 DOUBLE y 1.380 0.0102 1.380 0.0102 @@ -237,138 +236,142 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J0N C2 C1 N1 123.693 1.50 -J0N C2 C1 H1 118.423 1.50 -J0N N1 C1 H1 117.884 1.50 -J0N C4 C3 C2 119.112 1.50 -J0N C4 C3 H2 120.429 1.50 -J0N C2 C3 H2 120.460 1.50 -J0N C3 C4 C5 118.501 1.50 -J0N C3 C4 H3 120.776 1.50 -J0N C5 C4 H3 120.723 1.50 -J0N C10 C11 C12 119.420 1.50 -J0N C10 C11 H4 120.231 1.50 -J0N C12 C11 H4 120.348 1.50 -J0N C1 C2 C3 118.497 1.50 -J0N C1 C2 H5 120.683 1.50 -J0N C3 C2 H5 120.818 1.50 -J0N C1 N1 C5 116.794 1.50 -J0N C4 C5 N1 123.406 1.50 -J0N C4 C5 C6 119.547 1.50 -J0N N1 C5 C6 117.046 1.50 -J0N C11 C10 C9 120.498 1.50 -J0N C11 C10 S1 119.751 1.50 -J0N C9 C10 S1 119.751 1.50 -J0N C10 C9 C8 119.420 1.50 -J0N C10 C9 H6 120.231 1.50 -J0N C8 C9 H6 120.348 1.50 -J0N C9 C8 C7 121.323 1.50 -J0N C9 C8 H7 119.265 1.50 -J0N C7 C8 H7 119.412 1.50 -J0N C8 C7 C12 118.016 1.50 -J0N C8 C7 C24 120.992 1.98 -J0N C12 C7 C24 120.992 1.98 -J0N C5 C6 N2 115.399 1.50 -J0N C5 C6 O3 120.323 1.50 -J0N N2 C6 O3 124.277 1.50 -J0N C14 C13 C22 126.000 3.00 -J0N C14 C13 C17 108.000 1.50 -J0N C22 C13 C17 126.000 3.00 -J0N C13 C14 C21 126.000 3.00 -J0N C13 C14 C15 108.000 1.50 -J0N C21 C14 C15 126.000 3.00 -J0N C14 C21 H8 109.590 1.50 -J0N C14 C21 H9 109.590 1.50 -J0N C14 C21 H10 109.590 1.50 -J0N H8 C21 H9 109.322 1.87 -J0N H8 C21 H10 109.322 1.87 -J0N H9 C21 H10 109.322 1.87 -J0N C14 C15 C20 126.000 3.00 -J0N C14 C15 C16 108.000 1.50 -J0N C20 C15 C16 126.000 3.00 -J0N C15 C20 H11 109.590 1.50 -J0N C15 C20 H12 109.590 1.50 -J0N C15 C20 H13 109.590 1.50 -J0N H11 C20 H12 109.322 1.87 -J0N H11 C20 H13 109.322 1.87 -J0N H12 C20 H13 109.322 1.87 -J0N C15 C16 C19 126.000 3.00 -J0N C15 C16 C17 108.000 1.50 -J0N C19 C16 C17 126.000 3.00 -J0N C16 C19 H14 109.590 1.50 -J0N C16 C19 H15 109.590 1.50 -J0N C16 C19 H16 109.590 1.50 -J0N H14 C19 H15 109.322 1.87 -J0N H14 C19 H16 109.322 1.87 -J0N H15 C19 H16 109.322 1.87 -J0N C13 C22 H17 109.590 1.50 -J0N C13 C22 H18 109.590 1.50 -J0N C13 C22 H19 109.590 1.50 -J0N H17 C22 H18 109.322 1.87 -J0N H17 C22 H19 109.322 1.87 -J0N H18 C22 H19 109.322 1.87 -J0N C13 C17 C16 108.000 1.50 -J0N C13 C17 C18 126.000 3.00 -J0N C16 C17 C18 126.000 3.00 -J0N C17 C18 H20 109.590 1.50 -J0N C17 C18 H21 109.590 1.50 -J0N C17 C18 H22 109.590 1.50 -J0N H20 C18 H21 109.322 1.87 -J0N H20 C18 H22 109.322 1.87 -J0N H21 C18 H22 109.322 1.87 -J0N C10 S1 O1 107.403 1.50 -J0N C10 S1 O2 107.403 1.50 -J0N C10 S1 N3 108.409 1.50 -J0N O1 S1 O2 119.006 1.50 -J0N O1 S1 N3 107.150 1.50 -J0N O2 S1 N3 107.150 1.50 -J0N C11 C12 C7 121.323 1.50 -J0N C11 C12 H23 119.265 1.50 -J0N C7 C12 H23 119.412 1.50 -J0N C24 C23 N2 110.495 1.95 -J0N C24 C23 H24 109.615 1.50 -J0N C24 C23 H25 109.615 1.50 -J0N N2 C23 H24 109.418 1.50 -J0N N2 C23 H25 109.418 1.50 -J0N H24 C23 H25 107.988 1.50 -J0N C7 C24 C23 112.948 3.00 -J0N C7 C24 H26 109.203 1.50 -J0N C7 C24 H27 109.203 1.50 -J0N C23 C24 H26 108.769 1.50 -J0N C23 C24 H27 108.769 1.50 -J0N H26 C24 H27 107.848 1.76 -J0N S1 N3 H28 113.417 3.00 -J0N S1 N3 H29 113.417 3.00 -J0N H28 N3 H29 116.246 3.00 -J0N C6 N2 C23 122.230 3.00 -J0N CL1 IR1 N1 86.269 2.644 -J0N CL1 IR1 N2 86.269 2.644 -J0N CL1 IR1 C13 111.174 12.525 -J0N CL1 IR1 C14 94.525 2.281 -J0N CL1 IR1 C15 111.174 12.525 -J0N CL1 IR1 C16 145.975 12.669 -J0N CL1 IR1 C17 145.975 12.669 -J0N N1 IR1 N2 78.262 4.592 -J0N N1 IR1 C13 157.129 8.385 -J0N N1 IR1 C14 140.728 14.889 -J0N N1 IR1 C15 108.367 8.998 -J0N N1 IR1 C16 101.724 5.354 -J0N N1 IR1 C17 126.134 14.114 -J0N N2 IR1 C13 108.367 8.998 -J0N N2 IR1 C14 140.728 14.889 -J0N N2 IR1 C15 157.129 8.385 -J0N N2 IR1 C16 126.134 14.114 -J0N N2 IR1 C17 101.724 5.354 -J0N C13 IR1 C14 38.602 0.639 -J0N C13 IR1 C15 64.863 0.599 -J0N C13 IR1 C16 64.973 0.789 -J0N C13 IR1 C17 38.793 0.643 -J0N C14 IR1 C15 38.602 0.639 -J0N C14 IR1 C16 64.775 0.709 -J0N C14 IR1 C17 64.775 0.709 -J0N C15 IR1 C16 38.793 0.643 -J0N C15 IR1 C17 64.973 0.789 -J0N C16 IR1 C17 38.821 0.556 +J0N IR1 N1 C1 121.6030 5.0 +J0N IR1 N1 C5 121.6030 5.0 +J0N IR1 N2 C6 118.8850 5.0 +J0N IR1 N2 C23 118.8850 5.0 +J0N C2 C1 N1 123.693 1.50 +J0N C2 C1 H1 118.423 1.50 +J0N N1 C1 H1 117.884 1.50 +J0N C4 C3 C2 119.112 1.50 +J0N C4 C3 H2 120.429 1.50 +J0N C2 C3 H2 120.460 1.50 +J0N C3 C4 C5 118.501 1.50 +J0N C3 C4 H3 120.776 1.50 +J0N C5 C4 H3 120.723 1.50 +J0N C10 C11 C12 119.420 1.50 +J0N C10 C11 H4 120.231 1.50 +J0N C12 C11 H4 120.348 1.50 +J0N C1 C2 C3 118.497 1.50 +J0N C1 C2 H5 120.683 1.50 +J0N C3 C2 H5 120.818 1.50 +J0N C1 N1 C5 116.794 1.50 +J0N C4 C5 N1 123.406 1.50 +J0N C4 C5 C6 119.547 1.50 +J0N N1 C5 C6 117.046 1.50 +J0N C11 C10 C9 120.498 1.50 +J0N C11 C10 S1 119.751 1.50 +J0N C9 C10 S1 119.751 1.50 +J0N C10 C9 C8 119.420 1.50 +J0N C10 C9 H6 120.231 1.50 +J0N C8 C9 H6 120.348 1.50 +J0N C9 C8 C7 121.323 1.50 +J0N C9 C8 H7 119.265 1.50 +J0N C7 C8 H7 119.412 1.50 +J0N C8 C7 C12 118.016 1.50 +J0N C8 C7 C24 120.992 1.98 +J0N C12 C7 C24 120.992 1.98 +J0N C5 C6 N2 115.399 1.50 +J0N C5 C6 O3 120.323 1.50 +J0N N2 C6 O3 124.277 1.50 +J0N C14 C13 C22 126.000 3.00 +J0N C14 C13 C17 108.000 1.50 +J0N C22 C13 C17 126.000 3.00 +J0N C13 C14 C21 126.000 3.00 +J0N C13 C14 C15 108.000 1.50 +J0N C21 C14 C15 126.000 3.00 +J0N C14 C21 H8 109.590 1.50 +J0N C14 C21 H9 109.590 1.50 +J0N C14 C21 H10 109.590 1.50 +J0N H8 C21 H9 109.322 1.87 +J0N H8 C21 H10 109.322 1.87 +J0N H9 C21 H10 109.322 1.87 +J0N C14 C15 C20 126.000 3.00 +J0N C14 C15 C16 108.000 1.50 +J0N C20 C15 C16 126.000 3.00 +J0N C15 C20 H11 109.590 1.50 +J0N C15 C20 H12 109.590 1.50 +J0N C15 C20 H13 109.590 1.50 +J0N H11 C20 H12 109.322 1.87 +J0N H11 C20 H13 109.322 1.87 +J0N H12 C20 H13 109.322 1.87 +J0N C15 C16 C19 126.000 3.00 +J0N C15 C16 C17 108.000 1.50 +J0N C19 C16 C17 126.000 3.00 +J0N C16 C19 H14 109.590 1.50 +J0N C16 C19 H15 109.590 1.50 +J0N C16 C19 H16 109.590 1.50 +J0N H14 C19 H15 109.322 1.87 +J0N H14 C19 H16 109.322 1.87 +J0N H15 C19 H16 109.322 1.87 +J0N C13 C22 H17 109.590 1.50 +J0N C13 C22 H18 109.590 1.50 +J0N C13 C22 H19 109.590 1.50 +J0N H17 C22 H18 109.322 1.87 +J0N H17 C22 H19 109.322 1.87 +J0N H18 C22 H19 109.322 1.87 +J0N C13 C17 C16 108.000 1.50 +J0N C13 C17 C18 126.000 3.00 +J0N C16 C17 C18 126.000 3.00 +J0N C17 C18 H20 109.590 1.50 +J0N C17 C18 H21 109.590 1.50 +J0N C17 C18 H22 109.590 1.50 +J0N H20 C18 H21 109.322 1.87 +J0N H20 C18 H22 109.322 1.87 +J0N H21 C18 H22 109.322 1.87 +J0N C10 S1 O1 107.403 1.50 +J0N C10 S1 O2 107.403 1.50 +J0N C10 S1 N3 108.409 1.50 +J0N O1 S1 O2 119.006 1.50 +J0N O1 S1 N3 107.150 1.50 +J0N O2 S1 N3 107.150 1.50 +J0N C11 C12 C7 121.323 1.50 +J0N C11 C12 H23 119.265 1.50 +J0N C7 C12 H23 119.412 1.50 +J0N C24 C23 N2 110.495 1.95 +J0N C24 C23 H24 109.615 1.50 +J0N C24 C23 H25 109.615 1.50 +J0N N2 C23 H24 109.418 1.50 +J0N N2 C23 H25 109.418 1.50 +J0N H24 C23 H25 107.988 1.50 +J0N C7 C24 C23 112.948 3.00 +J0N C7 C24 H26 109.203 1.50 +J0N C7 C24 H27 109.203 1.50 +J0N C23 C24 H26 108.769 1.50 +J0N C23 C24 H27 108.769 1.50 +J0N H26 C24 H27 107.848 1.76 +J0N S1 N3 H28 113.417 3.00 +J0N S1 N3 H29 113.417 3.00 +J0N H28 N3 H29 116.246 3.00 +J0N C6 N2 C23 122.230 3.00 +J0N CL1 IR1 N1 86.27 2.64 +J0N CL1 IR1 N2 86.27 2.64 +J0N CL1 IR1 C13 111.17 12.52 +J0N CL1 IR1 C14 94.52 2.28 +J0N CL1 IR1 C15 111.17 12.52 +J0N CL1 IR1 C16 145.97 12.67 +J0N CL1 IR1 C17 145.97 12.67 +J0N N1 IR1 N2 78.26 4.59 +J0N N1 IR1 C13 157.13 8.39 +J0N N1 IR1 C14 140.73 14.89 +J0N N1 IR1 C15 108.37 9.0 +J0N N1 IR1 C16 101.72 5.35 +J0N N1 IR1 C17 126.13 14.11 +J0N N2 IR1 C13 108.37 9.0 +J0N N2 IR1 C14 140.73 14.89 +J0N N2 IR1 C15 157.13 8.39 +J0N N2 IR1 C16 126.13 14.11 +J0N N2 IR1 C17 101.72 5.35 +J0N C13 IR1 C14 38.6 0.64 +J0N C13 IR1 C15 64.86 0.6 +J0N C13 IR1 C16 64.97 0.79 +J0N C13 IR1 C17 38.79 0.64 +J0N C14 IR1 C15 38.6 0.64 +J0N C14 IR1 C16 64.78 0.71 +J0N C14 IR1 C17 64.78 0.71 +J0N C15 IR1 C16 38.79 0.64 +J0N C15 IR1 C17 64.97 0.79 +J0N C16 IR1 C17 38.82 0.56 loop_ _chem_comp_tor.comp_id @@ -380,51 +383,35 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J0N const_37 N1 C1 C2 C3 0.000 0.0 1 -J0N const_40 H1 C1 C2 H5 0.000 0.0 1 -J0N const_55 C2 C1 N1 C5 0.000 0.0 1 -J0N const_17 C11 C12 C7 C8 0.000 0.0 1 -J0N const_20 H23 C12 C7 C24 0.000 0.0 1 -J0N sp2_sp3_8 C8 C7 C24 C23 -90.000 20.0 6 -J0N sp2_sp2_65 C5 C6 N2 C23 180.000 5.0 2 -J0N const_21 C17 C13 C14 C15 0.000 0.0 1 -J0N const_24 C22 C13 C14 C21 0.000 0.0 1 -J0N sp2_sp3_13 C14 C13 C22 H17 150.000 20.0 6 -J0N const_67 C14 C13 C17 C16 0.000 0.0 1 -J0N const_70 C22 C13 C17 C18 0.000 0.0 1 -J0N sp2_sp3_19 C13 C14 C21 H8 150.000 20.0 6 -J0N const_25 C13 C14 C15 C16 0.000 0.0 1 -J0N const_28 C21 C14 C15 C20 0.000 0.0 1 -J0N sp2_sp3_25 C14 C15 C20 H11 150.000 20.0 6 -J0N const_29 C14 C15 C16 C17 0.000 0.0 1 -J0N const_32 C20 C15 C16 C19 0.000 0.0 1 -J0N sp2_sp3_31 C15 C16 C19 H14 150.000 20.0 6 -J0N const_33 C15 C16 C17 C13 0.000 0.0 1 -J0N const_36 C19 C16 C17 C18 0.000 0.0 1 -J0N const_45 C2 C3 C4 C5 0.000 0.0 1 -J0N const_48 H2 C3 C4 H3 0.000 0.0 1 -J0N const_41 C1 C2 C3 C4 0.000 0.0 1 -J0N const_44 H5 C2 C3 H2 0.000 0.0 1 -J0N sp2_sp3_37 C13 C17 C18 H20 150.000 20.0 6 -J0N sp3_sp3_2 H28 N3 S1 O1 -60.000 10.0 3 -J0N sp3_sp3_7 N2 C23 C24 C7 180.000 10.0 3 -J0N sp2_sp3_44 C6 N2 C23 C24 120.000 20.0 6 -J0N const_49 C3 C4 C5 N1 0.000 0.0 1 -J0N const_52 H3 C4 C5 C6 0.000 0.0 1 -J0N const_57 C10 C11 C12 C7 0.000 0.0 1 -J0N const_60 H4 C11 C12 H23 0.000 0.0 1 -J0N const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -J0N const_sp2_sp2_4 S1 C10 C11 H4 0.000 0.0 1 -J0N const_53 C4 C5 N1 C1 0.000 0.0 1 -J0N sp2_sp2_61 C4 C5 C6 N2 180.000 5.0 2 -J0N sp2_sp2_64 N1 C5 C6 O3 180.000 5.0 2 -J0N sp2_sp3_1 C11 C10 S1 O1 150.000 20.0 6 -J0N const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -J0N const_sp2_sp2_8 S1 C10 C9 H6 0.000 0.0 1 -J0N const_sp2_sp2_9 C7 C8 C9 C10 0.000 0.0 1 -J0N const_12 H7 C8 C9 H6 0.000 0.0 1 -J0N const_13 C12 C7 C8 C9 0.000 0.0 1 -J0N const_16 C24 C7 C8 H7 0.000 0.0 1 +J0N const_0 N1 C1 C2 C3 0.000 0.0 1 +J0N const_1 C2 C1 N1 C5 0.000 0.0 1 +J0N const_2 C11 C12 C7 C24 180.000 0.0 1 +J0N sp2_sp3_1 C8 C7 C24 C23 -90.000 20.0 6 +J0N sp2_sp2_1 O3 C6 N2 C23 0.000 5.0 2 +J0N const_3 C22 C13 C14 C21 0.000 0.0 1 +J0N sp2_sp3_2 C14 C13 C22 H17 150.000 20.0 6 +J0N const_4 C22 C13 C17 C18 0.000 0.0 1 +J0N sp2_sp3_3 C13 C14 C21 H8 150.000 20.0 6 +J0N const_5 C21 C14 C15 C20 0.000 0.0 1 +J0N sp2_sp3_4 C14 C15 C20 H11 150.000 20.0 6 +J0N const_6 C20 C15 C16 C19 0.000 0.0 1 +J0N sp2_sp3_5 C15 C16 C19 H14 150.000 20.0 6 +J0N const_7 C19 C16 C17 C18 0.000 0.0 1 +J0N const_8 C2 C3 C4 C5 0.000 0.0 1 +J0N const_9 C1 C2 C3 C4 0.000 0.0 1 +J0N sp2_sp3_6 C13 C17 C18 H20 150.000 20.0 6 +J0N sp3_sp3_1 H28 N3 S1 O1 -60.000 10.0 3 +J0N sp3_sp3_2 N2 C23 C24 C7 180.000 10.0 3 +J0N sp2_sp3_7 C6 N2 C23 C24 120.000 20.0 6 +J0N const_10 C3 C4 C5 C6 180.000 0.0 1 +J0N const_11 C10 C11 C12 C7 0.000 0.0 1 +J0N const_12 S1 C10 C11 C12 180.000 0.0 1 +J0N const_13 C6 C5 N1 C1 180.000 0.0 1 +J0N sp2_sp2_2 C4 C5 C6 N2 180.000 5.0 2 +J0N sp2_sp3_8 C11 C10 S1 O1 150.000 20.0 6 +J0N const_14 S1 C10 C9 C8 180.000 0.0 1 +J0N const_15 C7 C8 C9 C10 0.000 0.0 1 +J0N const_16 C24 C7 C8 C9 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -441,6 +428,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +J0N plan-5 IR1 0.060 +J0N plan-5 N1 0.060 +J0N plan-5 C1 0.060 +J0N plan-5 C5 0.060 +J0N plan-6 IR1 0.060 +J0N plan-6 N2 0.060 +J0N plan-6 C6 0.060 +J0N plan-6 C23 0.060 J0N plan-1 C1 0.020 J0N plan-1 C2 0.020 J0N plan-1 C3 0.020 @@ -507,14 +502,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J0N acedrg 290 "dictionary generator" -J0N acedrg_database 12 "data source" -J0N rdkit 2019.09.1 "Chemoinformatics tool" -J0N servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J0N servalcat 0.4.62 'optimization tool' +J0N acedrg 311 'dictionary generator' +J0N 'acedrg_database' 12 'data source' +J0N rdkit 2019.09.1 'Chemoinformatics tool' +J0N servalcat 0.4.93 'optimization tool' +J0N metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J1R.cif b/j/J1R.cif index b47a08398f..c8bc39fbfc 100644 --- a/j/J1R.cif +++ b/j/J1R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J1R J1R "(1R,19R) cobalt tetradehydrocorrin" NON-POLYMER 76 41 . data_comp_J1R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J1R CO CO CO CO 1.00 9.564 2.612 14.962 -J1R O1B O1B O OC -1 10.827 8.307 15.591 -J1R CGB CGB C C 0 11.021 8.649 14.405 -J1R O2B O2B O O 0 10.229 9.349 13.741 -J1R CBB CBB C CH2 0 12.305 8.181 13.725 -J1R CAB CAB C CH2 0 12.138 6.966 12.817 -J1R C3B C3B C CR5 0 11.911 5.665 13.545 -J1R C2B C2B C CR5 0 12.875 4.811 14.019 -J1R CMB CMB C CH3 0 14.365 5.003 13.904 -J1R C1B C1B C CR5 0 12.228 3.754 14.612 -J1R NB NB N NRD5 -1 10.893 3.949 14.506 -J1R C4B C4B C CR5 0 10.683 5.117 13.862 -J1R CHB CHB C C1 0 9.381 5.594 13.597 -J1R CHA CHA C C1 0 12.751 2.586 15.252 -J1R C4A C4A C CR5 0 12.047 1.494 15.808 -J1R NA NA N NRD5 0 10.753 1.513 16.014 -J1R C3A C3A C CR5 0 12.599 0.181 16.187 -J1R C6A C6A C CH3 0 14.008 -0.289 15.937 -J1R C2A C2A C CR5 0 11.583 -0.516 16.752 -J1R C5A C5A C CH3 0 11.679 -1.864 17.416 -J1R C1A C1A C CT 0 10.279 0.256 16.623 -J1R CAA CAA C CH3 0 9.774 0.730 17.987 -J1R C4D C4D C CT 0 9.169 -0.256 15.618 -J1R ND ND N NRD5 0 8.542 0.984 15.125 -J1R CAD CAD C CH3 0 9.685 -0.890 14.325 -J1R C3D C3D C CR5 0 7.955 -0.997 16.157 -J1R C6D C6D C CH3 0 8.014 -2.419 16.650 -J1R C2D C2D C CR5 0 6.859 -0.200 16.109 -J1R C5D C5D C CH3 0 5.516 -0.433 16.748 -J1R C1D C1D C CR5 0 7.250 0.991 15.336 -J1R CHC CHC C C1 0 6.410 2.044 14.908 -J1R C4C C4C C CR5 0 6.781 3.340 14.430 -J1R C3C C3C C CR5 0 6.007 4.410 14.054 -J1R CMC CMC C CH3 0 4.502 4.472 14.048 -J1R NC NC N NRD5 0 8.085 3.681 14.298 -J1R C1C C1C C CR5 0 8.149 4.948 13.837 -J1R C2C C2C C CR5 0 6.860 5.419 13.687 -J1R CAC CAC C CH2 0 6.478 6.792 13.197 -J1R CBD CBD C CH2 0 6.336 6.896 11.681 -J1R CGD CGD C C 0 6.010 8.297 11.171 -J1R O2C O2C O OC -1 4.816 8.662 11.184 -J1R O1C O1C O O 0 6.954 9.008 10.766 -J1R H2 H2 H H 0 12.666 8.927 13.192 -J1R H3 H3 H H 0 12.968 7.967 14.421 -J1R H4 H4 H H 0 11.382 7.132 12.213 -J1R H5 H5 H H 0 12.933 6.889 12.246 -J1R H6 H6 H H 0 14.822 4.462 14.568 -J1R H7 H7 H H 0 14.591 5.935 14.053 -J1R H8 H8 H H 0 14.659 4.738 13.017 -J1R H9 H9 H H 0 9.327 6.456 13.208 -J1R H10 H10 H H 0 13.697 2.523 15.264 -J1R H11 H11 H H 0 14.310 -0.840 16.673 -J1R H12 H12 H H 0 14.602 0.470 15.857 -J1R H13 H13 H H 0 14.037 -0.805 15.117 -J1R H14 H14 H H 0 10.854 -2.071 17.874 -J1R H15 H15 H H 0 12.403 -1.859 18.057 -J1R H16 H16 H H 0 11.851 -2.542 16.748 -J1R H17 H17 H H 0 9.432 -0.013 18.479 -J1R H18 H18 H H 0 9.078 1.373 17.868 -J1R H19 H19 H H 0 10.491 1.128 18.477 -J1R H20 H20 H H 0 10.130 -1.710 14.524 -J1R H21 H21 H H 0 10.299 -0.297 13.898 -J1R H22 H22 H H 0 8.953 -1.065 13.737 -J1R H23 H23 H H 0 7.680 -2.464 17.556 -J1R H24 H24 H H 0 8.923 -2.741 16.630 -J1R H25 H25 H H 0 7.468 -2.980 16.082 -J1R H26 H26 H H 0 5.299 -1.377 16.733 -J1R H27 H27 H H 0 4.830 0.048 16.263 -J1R H28 H28 H H 0 5.535 -0.124 17.666 -J1R H29 H29 H H 0 5.477 1.892 14.987 -J1R H30 H30 H H 0 4.133 3.575 14.034 -J1R H31 H31 H H 0 4.193 4.948 13.261 -J1R H32 H32 H H 0 4.192 4.934 14.845 -J1R H33 H33 H H 0 5.633 7.071 13.613 -J1R H34 H34 H H 0 7.158 7.439 13.491 -J1R H35 H35 H H 0 7.177 6.599 11.263 -J1R H36 H36 H H 0 5.626 6.282 11.386 +J1R CO CO CO CO 1.00 9.560 2.625 14.965 +J1R O1B O1B O OC -1 10.395 8.311 15.374 +J1R CGB CGB C C 0 10.903 8.763 14.326 +J1R O2B O2B O O 0 10.384 9.658 13.626 +J1R CBB CBB C CH2 0 12.241 8.186 13.872 +J1R CAB CAB C CH2 0 12.132 7.018 12.895 +J1R C3B C3B C CR5 0 11.912 5.677 13.547 +J1R C2B C2B C CR5 0 12.879 4.797 13.959 +J1R CMB CMB C CH3 0 14.367 5.000 13.843 +J1R C1B C1B C CR5 0 12.238 3.711 14.504 +J1R NB NB N NRD5 -1 10.903 3.909 14.419 +J1R C4B C4B C CR5 0 10.688 5.110 13.839 +J1R CHB CHB C C1 0 9.386 5.610 13.620 +J1R CHA CHA C C1 0 12.764 2.507 15.065 +J1R C4A C4A C CR5 0 12.071 1.434 15.678 +J1R NA NA N NRD5 1 10.777 1.445 15.888 +J1R C3A C3A C CR5 0 12.642 0.151 16.125 +J1R C6A C6A C CH3 0 14.085 -0.260 15.992 +J1R C2A C2A C CR5 0 11.617 -0.565 16.651 +J1R C5A C5A C CH3 0 11.694 -1.953 17.232 +J1R C1A C1A C CT 0 10.322 0.233 16.596 +J1R CAA CAA C CH3 0 9.944 0.748 17.986 +J1R C4D C4D C CT 0 9.105 -0.240 15.697 +J1R ND ND N NRD5 1 8.502 1.042 15.282 +J1R CAD CAD C CH3 0 9.490 -0.914 14.379 +J1R C3D C3D C CR5 0 7.894 -0.933 16.304 +J1R C6D C6D C CH3 0 7.957 -2.293 16.945 +J1R C2D C2D C CR5 0 6.779 -0.179 16.144 +J1R C5D C5D C CH3 0 5.372 -0.523 16.558 +J1R C1D C1D C CR5 0 7.206 1.068 15.487 +J1R CHC CHC C C1 0 6.387 2.168 15.134 +J1R C4C C4C C CR5 0 6.771 3.429 14.582 +J1R C3C C3C C CR5 0 6.005 4.489 14.161 +J1R CMC CMC C CH3 0 4.501 4.567 14.154 +J1R NC NC N NRD5 1 8.076 3.749 14.430 +J1R C1C C1C C CR5 0 8.150 4.992 13.908 +J1R C2C C2C C CR5 0 6.866 5.467 13.733 +J1R CAC CAC C CH2 0 6.496 6.815 13.172 +J1R CBD CBD C CH2 0 6.369 6.838 11.651 +J1R CGD CGD C C 0 6.064 8.212 11.061 +J1R O2C O2C O OC -1 4.873 8.587 11.036 +J1R O1C O1C O O 0 7.021 8.892 10.634 +J1R H2 H2 H H 0 12.763 8.905 13.448 +J1R H3 H3 H H 0 12.739 7.889 14.668 +J1R H4 H4 H H 0 11.393 7.199 12.274 +J1R H5 H5 H H 0 12.947 6.990 12.347 +J1R H6 H6 H H 0 14.833 4.400 14.446 +J1R H7 H7 H H 0 14.595 5.914 14.076 +J1R H8 H8 H H 0 14.649 4.821 12.931 +J1R H9 H9 H H 0 9.336 6.471 13.230 +J1R H10 H10 H H 0 13.707 2.422 15.018 +J1R H11 H11 H H 0 14.347 -0.802 16.750 +J1R H12 H12 H H 0 14.652 0.524 15.964 +J1R H13 H13 H H 0 14.203 -0.770 15.177 +J1R H14 H14 H H 0 10.951 -2.103 17.831 +J1R H15 H15 H H 0 12.517 -2.059 17.729 +J1R H16 H16 H H 0 11.665 -2.605 16.518 +J1R H17 H17 H H 0 9.634 0.022 18.523 +J1R H18 H18 H H 0 9.254 1.401 17.911 +J1R H19 H19 H H 0 10.708 1.143 18.401 +J1R H20 H20 H H 0 9.893 -1.760 14.558 +J1R H21 H21 H H 0 10.109 -0.364 13.906 +J1R H22 H22 H H 0 8.711 -1.042 13.843 +J1R H23 H23 H H 0 7.636 -2.238 17.856 +J1R H24 H24 H H 0 8.862 -2.620 16.942 +J1R H25 H25 H H 0 7.400 -2.909 16.450 +J1R H26 H26 H H 0 5.206 -1.467 16.417 +J1R H27 H27 H H 0 4.738 -0.018 16.030 +J1R H28 H28 H H 0 5.249 -0.312 17.495 +J1R H29 H29 H H 0 5.457 2.063 15.285 +J1R H30 H30 H H 0 4.122 3.675 14.206 +J1R H31 H31 H H 0 4.195 4.988 13.334 +J1R H32 H32 H H 0 4.199 5.089 14.915 +J1R H33 H33 H H 0 5.648 7.118 13.564 +J1R H34 H34 H H 0 7.175 7.473 13.438 +J1R H35 H35 H H 0 7.210 6.509 11.259 +J1R H36 H36 H H 0 5.654 6.216 11.383 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J1R NB CO SING n 1.95 0.03 1.95 0.03 -J1R NC CO SING n 1.95 0.03 1.95 0.03 -J1R CO NA SING n 1.95 0.03 1.95 0.03 -J1R CO ND SING n 1.95 0.03 1.95 0.03 +J1R NB CO SINGLE n 1.95 0.03 1.95 0.03 +J1R NC CO SINGLE n 1.95 0.03 1.95 0.03 +J1R CO NA SINGLE n 1.95 0.03 1.95 0.03 +J1R CO ND SINGLE n 1.95 0.03 1.95 0.03 J1R CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 J1R CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 J1R CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 @@ -282,157 +281,165 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J1R O2B CGB CBB 117.968 3.00 -J1R O2B CGB O1B 124.063 1.82 -J1R CBB CGB O1B 117.968 3.00 -J1R CAB CBB CGB 114.716 3.00 -J1R CAB CBB H2 108.790 1.50 -J1R CAB CBB H3 108.790 1.50 -J1R CGB CBB H2 108.586 1.50 -J1R CGB CBB H3 108.586 1.50 -J1R H2 CBB H3 107.505 1.50 -J1R C3B CAB CBB 113.932 3.00 -J1R C3B CAB H4 109.001 1.50 -J1R C3B CAB H5 109.001 1.50 -J1R CBB CAB H4 108.631 1.50 -J1R CBB CAB H5 108.631 1.50 -J1R H4 CAB H5 107.419 2.31 -J1R CAB C3B C4B 125.377 3.00 -J1R CAB C3B C2B 125.990 1.50 -J1R C4B C3B C2B 108.632 3.00 -J1R C3B C2B CMB 124.744 3.00 -J1R C3B C2B C1B 108.632 3.00 -J1R CMB C2B C1B 126.624 1.50 -J1R C2B CMB H6 109.572 1.50 -J1R C2B CMB H7 109.572 1.50 -J1R C2B CMB H8 109.572 1.50 -J1R H6 CMB H7 109.322 1.87 -J1R H6 CMB H8 109.322 1.87 -J1R H7 CMB H8 109.322 1.87 -J1R C2B C1B NB 108.743 1.50 -J1R C2B C1B CHA 128.506 3.00 -J1R NB C1B CHA 122.751 3.00 -J1R C4B NB C1B 105.249 3.00 -J1R C3B C4B CHB 128.506 3.00 -J1R C3B C4B NB 108.743 1.50 -J1R CHB C4B NB 122.751 3.00 -J1R C4B CHB C1C 124.237 3.00 -J1R C4B CHB H9 117.882 3.00 -J1R C1C CHB H9 117.882 3.00 -J1R C1B CHA C4A 127.798 1.50 -J1R C1B CHA H10 115.960 3.00 -J1R C4A CHA H10 116.242 1.50 -J1R CHA C4A NA 124.373 3.00 -J1R CHA C4A C3A 124.661 1.50 -J1R NA C4A C3A 110.965 3.00 -J1R C4A NA C1A 108.128 3.00 -J1R C4A C3A C6A 125.299 1.50 -J1R C4A C3A C2A 107.506 3.00 -J1R C6A C3A C2A 127.194 1.77 -J1R C3A C6A H11 109.573 1.50 -J1R C3A C6A H12 109.573 1.50 -J1R C3A C6A H13 109.573 1.50 -J1R H11 C6A H12 109.306 2.10 -J1R H11 C6A H13 109.306 2.10 -J1R H12 C6A H13 109.306 2.10 -J1R C3A C2A C1A 110.429 3.00 -J1R C3A C2A C5A 127.316 2.08 -J1R C1A C2A C5A 122.267 3.00 -J1R C2A C5A H14 109.597 1.50 -J1R C2A C5A H15 109.597 1.50 -J1R C2A C5A H16 109.597 1.50 -J1R H14 C5A H15 109.306 2.10 -J1R H14 C5A H16 109.306 2.10 -J1R H15 C5A H16 109.306 2.10 -J1R NA C1A C4D 108.813 3.00 -J1R NA C1A C2A 104.553 3.00 -J1R NA C1A CAA 109.659 3.00 -J1R C4D C1A C2A 112.049 3.00 -J1R C4D C1A CAA 113.530 3.00 -J1R C2A C1A CAA 111.549 3.00 -J1R C1A CAA H17 109.669 1.50 -J1R C1A CAA H18 109.669 1.50 -J1R C1A CAA H19 109.669 1.50 -J1R H17 CAA H18 109.496 2.13 -J1R H17 CAA H19 109.496 2.13 -J1R H18 CAA H19 109.496 2.13 -J1R CAD C4D ND 109.659 3.00 -J1R CAD C4D C3D 111.549 3.00 -J1R CAD C4D C1A 113.530 3.00 -J1R ND C4D C3D 104.553 3.00 -J1R ND C4D C1A 108.813 3.00 -J1R C3D C4D C1A 112.049 3.00 -J1R C1D ND C4D 108.128 3.00 -J1R C4D CAD H20 109.669 1.50 -J1R C4D CAD H21 109.669 1.50 -J1R C4D CAD H22 109.669 1.50 -J1R H20 CAD H21 109.496 2.13 -J1R H20 CAD H22 109.496 2.13 -J1R H21 CAD H22 109.496 2.13 -J1R C4D C3D C2D 110.429 3.00 -J1R C4D C3D C6D 122.267 3.00 -J1R C2D C3D C6D 127.316 2.08 -J1R C3D C6D H23 109.597 1.50 -J1R C3D C6D H24 109.597 1.50 -J1R C3D C6D H25 109.597 1.50 -J1R H23 C6D H24 109.306 2.10 -J1R H23 C6D H25 109.306 2.10 -J1R H24 C6D H25 109.306 2.10 -J1R C1D C2D C3D 107.506 3.00 -J1R C1D C2D C5D 125.299 1.50 -J1R C3D C2D C5D 127.194 1.77 -J1R C2D C5D H26 109.573 1.50 -J1R C2D C5D H27 109.573 1.50 -J1R C2D C5D H28 109.573 1.50 -J1R H26 C5D H27 109.306 2.10 -J1R H26 C5D H28 109.306 2.10 -J1R H27 C5D H28 109.306 2.10 -J1R CHC C1D ND 124.373 3.00 -J1R CHC C1D C2D 124.661 1.50 -J1R ND C1D C2D 110.965 3.00 -J1R C4C CHC C1D 127.798 1.50 -J1R C4C CHC H29 115.960 3.00 -J1R C1D CHC H29 116.242 1.50 -J1R C3C C4C NC 108.743 1.50 -J1R C3C C4C CHC 128.506 3.00 -J1R NC C4C CHC 122.751 3.00 -J1R C2C C3C CMC 124.744 3.00 -J1R C2C C3C C4C 108.632 3.00 -J1R CMC C3C C4C 126.624 1.50 -J1R C3C CMC H30 109.572 1.50 -J1R C3C CMC H31 109.572 1.50 -J1R C3C CMC H32 109.572 1.50 -J1R H30 CMC H31 109.322 1.87 -J1R H30 CMC H32 109.322 1.87 -J1R H31 CMC H32 109.322 1.87 -J1R C1C NC C4C 105.249 3.00 -J1R CHB C1C C2C 128.506 3.00 -J1R CHB C1C NC 122.751 3.00 -J1R C2C C1C NC 108.743 1.50 -J1R CAC C2C C1C 125.377 3.00 -J1R CAC C2C C3C 125.990 1.50 -J1R C1C C2C C3C 108.632 3.00 -J1R CBD CAC C2C 113.932 3.00 -J1R CBD CAC H33 108.631 1.50 -J1R CBD CAC H34 108.631 1.50 -J1R C2C CAC H33 109.001 1.50 -J1R C2C CAC H34 109.001 1.50 -J1R H33 CAC H34 107.419 2.31 -J1R CGD CBD CAC 114.716 3.00 -J1R CGD CBD H35 108.586 1.50 -J1R CGD CBD H36 108.586 1.50 -J1R CAC CBD H35 108.790 1.50 -J1R CAC CBD H36 108.790 1.50 -J1R H35 CBD H36 107.505 1.50 -J1R O1C CGD O2C 124.063 1.82 -J1R O1C CGD CBD 117.968 3.00 -J1R O2C CGD CBD 117.968 3.00 -J1R NB CO NC 90.035 6.162 -J1R NB CO NA 90.035 6.162 -J1R NB CO ND 180.0 9.667 -J1R NC CO NA 180.0 9.667 -J1R NC CO ND 90.035 6.162 -J1R NA CO ND 90.035 6.162 +J1R CO NB C4B 127.3755 5.0 +J1R CO NB C1B 127.3755 5.0 +J1R CO NC C1C 127.3755 5.0 +J1R CO NC C4C 127.3755 5.0 +J1R CO NA C4A 125.9360 5.0 +J1R CO NA C1A 125.9360 5.0 +J1R CO ND C1D 125.9360 5.0 +J1R CO ND C4D 125.9360 5.0 +J1R O2B CGB CBB 117.968 3.00 +J1R O2B CGB O1B 124.063 1.82 +J1R CBB CGB O1B 117.968 3.00 +J1R CAB CBB CGB 114.716 3.00 +J1R CAB CBB H2 108.790 1.50 +J1R CAB CBB H3 108.790 1.50 +J1R CGB CBB H2 108.586 1.50 +J1R CGB CBB H3 108.586 1.50 +J1R H2 CBB H3 107.505 1.50 +J1R C3B CAB CBB 113.932 3.00 +J1R C3B CAB H4 109.001 1.50 +J1R C3B CAB H5 109.001 1.50 +J1R CBB CAB H4 108.631 1.50 +J1R CBB CAB H5 108.631 1.50 +J1R H4 CAB H5 107.419 2.31 +J1R CAB C3B C4B 125.377 3.00 +J1R CAB C3B C2B 125.990 1.50 +J1R C4B C3B C2B 108.632 3.00 +J1R C3B C2B CMB 124.744 3.00 +J1R C3B C2B C1B 108.632 3.00 +J1R CMB C2B C1B 126.624 1.50 +J1R C2B CMB H6 109.572 1.50 +J1R C2B CMB H7 109.572 1.50 +J1R C2B CMB H8 109.572 1.50 +J1R H6 CMB H7 109.322 1.87 +J1R H6 CMB H8 109.322 1.87 +J1R H7 CMB H8 109.322 1.87 +J1R C2B C1B NB 108.743 1.50 +J1R C2B C1B CHA 128.506 3.00 +J1R NB C1B CHA 122.751 3.00 +J1R C4B NB C1B 105.249 3.00 +J1R C3B C4B CHB 128.506 3.00 +J1R C3B C4B NB 108.743 1.50 +J1R CHB C4B NB 122.751 3.00 +J1R C4B CHB C1C 124.237 3.00 +J1R C4B CHB H9 117.882 3.00 +J1R C1C CHB H9 117.882 3.00 +J1R C1B CHA C4A 127.798 1.50 +J1R C1B CHA H10 115.960 3.00 +J1R C4A CHA H10 116.242 1.50 +J1R CHA C4A NA 124.373 3.00 +J1R CHA C4A C3A 124.661 1.50 +J1R NA C4A C3A 110.965 3.00 +J1R C4A NA C1A 108.128 3.00 +J1R C4A C3A C6A 125.299 1.50 +J1R C4A C3A C2A 107.506 3.00 +J1R C6A C3A C2A 127.194 1.77 +J1R C3A C6A H11 109.573 1.50 +J1R C3A C6A H12 109.573 1.50 +J1R C3A C6A H13 109.573 1.50 +J1R H11 C6A H12 109.306 2.10 +J1R H11 C6A H13 109.306 2.10 +J1R H12 C6A H13 109.306 2.10 +J1R C3A C2A C1A 110.429 3.00 +J1R C3A C2A C5A 127.316 2.08 +J1R C1A C2A C5A 122.267 3.00 +J1R C2A C5A H14 109.597 1.50 +J1R C2A C5A H15 109.597 1.50 +J1R C2A C5A H16 109.597 1.50 +J1R H14 C5A H15 109.306 2.10 +J1R H14 C5A H16 109.306 2.10 +J1R H15 C5A H16 109.306 2.10 +J1R NA C1A C4D 108.813 3.00 +J1R NA C1A C2A 104.553 3.00 +J1R NA C1A CAA 109.659 3.00 +J1R C4D C1A C2A 112.049 3.00 +J1R C4D C1A CAA 113.530 3.00 +J1R C2A C1A CAA 111.549 3.00 +J1R C1A CAA H17 109.669 1.50 +J1R C1A CAA H18 109.669 1.50 +J1R C1A CAA H19 109.669 1.50 +J1R H17 CAA H18 109.496 2.13 +J1R H17 CAA H19 109.496 2.13 +J1R H18 CAA H19 109.496 2.13 +J1R CAD C4D ND 109.659 3.00 +J1R CAD C4D C3D 111.549 3.00 +J1R CAD C4D C1A 113.530 3.00 +J1R ND C4D C3D 104.553 3.00 +J1R ND C4D C1A 108.813 3.00 +J1R C3D C4D C1A 112.049 3.00 +J1R C1D ND C4D 108.128 3.00 +J1R C4D CAD H20 109.669 1.50 +J1R C4D CAD H21 109.669 1.50 +J1R C4D CAD H22 109.669 1.50 +J1R H20 CAD H21 109.496 2.13 +J1R H20 CAD H22 109.496 2.13 +J1R H21 CAD H22 109.496 2.13 +J1R C4D C3D C2D 110.429 3.00 +J1R C4D C3D C6D 122.267 3.00 +J1R C2D C3D C6D 127.316 2.08 +J1R C3D C6D H23 109.597 1.50 +J1R C3D C6D H24 109.597 1.50 +J1R C3D C6D H25 109.597 1.50 +J1R H23 C6D H24 109.306 2.10 +J1R H23 C6D H25 109.306 2.10 +J1R H24 C6D H25 109.306 2.10 +J1R C1D C2D C3D 107.506 3.00 +J1R C1D C2D C5D 125.299 1.50 +J1R C3D C2D C5D 127.194 1.77 +J1R C2D C5D H26 109.573 1.50 +J1R C2D C5D H27 109.573 1.50 +J1R C2D C5D H28 109.573 1.50 +J1R H26 C5D H27 109.306 2.10 +J1R H26 C5D H28 109.306 2.10 +J1R H27 C5D H28 109.306 2.10 +J1R CHC C1D ND 124.373 3.00 +J1R CHC C1D C2D 124.661 1.50 +J1R ND C1D C2D 110.965 3.00 +J1R C4C CHC C1D 127.798 1.50 +J1R C4C CHC H29 115.960 3.00 +J1R C1D CHC H29 116.242 1.50 +J1R C3C C4C NC 108.743 1.50 +J1R C3C C4C CHC 128.506 3.00 +J1R NC C4C CHC 122.751 3.00 +J1R C2C C3C CMC 124.744 3.00 +J1R C2C C3C C4C 108.632 3.00 +J1R CMC C3C C4C 126.624 1.50 +J1R C3C CMC H30 109.572 1.50 +J1R C3C CMC H31 109.572 1.50 +J1R C3C CMC H32 109.572 1.50 +J1R H30 CMC H31 109.322 1.87 +J1R H30 CMC H32 109.322 1.87 +J1R H31 CMC H32 109.322 1.87 +J1R C1C NC C4C 105.249 3.00 +J1R CHB C1C C2C 128.506 3.00 +J1R CHB C1C NC 122.751 3.00 +J1R C2C C1C NC 108.743 1.50 +J1R CAC C2C C1C 125.377 3.00 +J1R CAC C2C C3C 125.990 1.50 +J1R C1C C2C C3C 108.632 3.00 +J1R CBD CAC C2C 113.932 3.00 +J1R CBD CAC H33 108.631 1.50 +J1R CBD CAC H34 108.631 1.50 +J1R C2C CAC H33 109.001 1.50 +J1R C2C CAC H34 109.001 1.50 +J1R H33 CAC H34 107.419 2.31 +J1R CGD CBD CAC 114.716 3.00 +J1R CGD CBD H35 108.586 1.50 +J1R CGD CBD H36 108.586 1.50 +J1R CAC CBD H35 108.790 1.50 +J1R CAC CBD H36 108.790 1.50 +J1R H35 CBD H36 107.505 1.50 +J1R O1C CGD O2C 124.063 1.82 +J1R O1C CGD CBD 117.968 3.00 +J1R O2C CGD CBD 117.968 3.00 +J1R NB CO NC 90.04 6.16 +J1R NB CO NA 90.04 6.16 +J1R NB CO ND 180.0 9.67 +J1R NC CO NA 180.0 9.67 +J1R NC CO ND 90.04 6.16 +J1R NA CO ND 90.04 6.16 loop_ _chem_comp_tor.comp_id @@ -444,63 +451,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J1R sp2_sp2_47 C3B C4B CHB C1C 180.000 5.0 2 -J1R sp2_sp2_50 NB C4B CHB H9 180.000 5.0 2 -J1R sp2_sp2_51 C2C C1C CHB C4B 180.000 5.0 2 -J1R sp2_sp2_54 NC C1C CHB H9 180.000 5.0 2 -J1R sp2_sp2_65 C3A C4A CHA C1B 180.000 5.0 2 -J1R sp2_sp2_68 NA C4A CHA H10 180.000 5.0 2 -J1R sp2_sp2_1 C3A C4A NA C1A 0.000 5.0 1 -J1R sp2_sp2_73 C2A C3A C4A NA 0.000 5.0 1 -J1R sp2_sp2_76 C6A C3A C4A CHA 0.000 5.0 1 -J1R sp2_sp3_3 C4A NA C1A CAA -120.000 20.0 6 -J1R sp2_sp3_55 C4A C3A C6A H11 150.000 20.0 6 -J1R sp2_sp2_3 C1A C2A C3A C4A 0.000 5.0 1 -J1R sp2_sp2_6 C5A C2A C3A C6A 0.000 5.0 1 -J1R sp2_sp3_73 C3A C2A C5A H14 150.000 20.0 6 -J1R sp2_sp3_9 C5A C2A C1A CAA 60.000 20.0 6 -J1R sp3_sp3_37 NA C1A CAA H17 180.000 10.0 3 -J1R sp3_sp3_34 CAA C1A C4D CAD -60.000 10.0 3 -J1R sp2_sp3_38 O2B CGB CBB CAB 120.000 20.0 6 -J1R sp2_sp3_11 C1D ND C4D CAD 120.000 20.0 6 -J1R sp3_sp3_19 ND C4D CAD H20 180.000 10.0 3 -J1R sp2_sp3_53 C6D C3D C4D CAD -60.000 20.0 6 -J1R sp2_sp2_33 C2D C1D ND C4D 0.000 5.0 1 -J1R sp2_sp3_67 C4D C3D C6D H23 150.000 20.0 6 -J1R sp2_sp2_39 C1D C2D C3D C4D 0.000 5.0 1 -J1R sp2_sp2_42 C5D C2D C3D C6D 0.000 5.0 1 -J1R sp2_sp3_61 C1D C2D C5D H26 150.000 20.0 6 -J1R sp2_sp2_35 ND C1D C2D C3D 0.000 5.0 1 -J1R sp2_sp2_38 CHC C1D C2D C5D 0.000 5.0 1 -J1R sp2_sp2_69 C2D C1D CHC C4C 180.000 5.0 2 -J1R sp2_sp2_72 ND C1D CHC H29 180.000 5.0 2 -J1R sp2_sp2_61 C3C C4C CHC C1D 180.000 5.0 2 -J1R sp2_sp2_64 NC C4C CHC H29 180.000 5.0 2 -J1R const_19 C2C C3C C4C NC 0.000 0.0 1 -J1R const_22 CMC C3C C4C CHC 0.000 0.0 1 -J1R const_59 C3C C4C NC C1C 0.000 0.0 1 -J1R sp2_sp3_43 C2C C3C CMC H30 150.000 20.0 6 -J1R const_23 C1C C2C C3C C4C 0.000 0.0 1 -J1R const_26 CAC C2C C3C CMC 0.000 0.0 1 -J1R const_31 C2C C1C NC C4C 0.000 0.0 1 -J1R const_27 NC C1C C2C C3C 0.000 0.0 1 -J1R const_30 CHB C1C C2C CAC 0.000 0.0 1 -J1R sp2_sp3_26 C1C C2C CAC CBD -90.000 20.0 6 -J1R sp3_sp3_1 C2C CAC CBD CGD 180.000 10.0 3 -J1R sp2_sp3_14 O1C CGD CBD CAC 120.000 20.0 6 -J1R sp3_sp3_10 C3B CAB CBB CGB 180.000 10.0 3 -J1R sp2_sp3_20 C4B C3B CAB CBB -90.000 20.0 6 -J1R const_sp2_sp2_7 C2B C3B C4B NB 0.000 0.0 1 -J1R const_10 CAB C3B C4B CHB 0.000 0.0 1 -J1R const_43 C1B C2B C3B C4B 0.000 0.0 1 -J1R const_46 CMB C2B C3B CAB 0.000 0.0 1 -J1R sp2_sp3_31 C3B C2B CMB H6 150.000 20.0 6 -J1R const_15 NB C1B C2B C3B 0.000 0.0 1 -J1R const_18 CHA C1B C2B CMB 0.000 0.0 1 -J1R sp2_sp2_55 C2B C1B CHA C4A 180.000 5.0 2 -J1R sp2_sp2_58 NB C1B CHA H10 180.000 5.0 2 -J1R const_13 C2B C1B NB C4B 0.000 0.0 1 -J1R const_11 C3B C4B NB C1B 0.000 0.0 1 +J1R sp2_sp2_1 C3B C4B CHB C1C 180.000 5.0 2 +J1R sp2_sp2_2 C2C C1C CHB C4B 180.000 5.0 2 +J1R sp2_sp2_3 NA C4A CHA C1B 0.000 5.0 2 +J1R sp2_sp2_4 CHA C4A NA C1A 180.000 5.0 1 +J1R sp2_sp2_5 C6A C3A C4A CHA 0.000 5.0 1 +J1R sp2_sp3_1 C4A NA C1A CAA -120.000 20.0 6 +J1R sp2_sp3_2 C4A C3A C6A H11 150.000 20.0 6 +J1R sp2_sp2_6 C5A C2A C3A C6A 0.000 5.0 1 +J1R sp2_sp3_3 C3A C2A C5A H14 150.000 20.0 6 +J1R sp2_sp3_4 C5A C2A C1A CAA 60.000 20.0 6 +J1R sp3_sp3_1 NA C1A CAA H17 180.000 10.0 3 +J1R sp3_sp3_2 CAA C1A C4D CAD -60.000 10.0 3 +J1R sp2_sp3_5 O2B CGB CBB CAB 120.000 20.0 6 +J1R sp2_sp3_6 C1D ND C4D CAD 120.000 20.0 6 +J1R sp3_sp3_3 ND C4D CAD H20 180.000 10.0 3 +J1R sp2_sp3_7 C6D C3D C4D CAD -60.000 20.0 6 +J1R sp2_sp2_7 CHC C1D ND C4D 180.000 5.0 1 +J1R sp2_sp3_8 C4D C3D C6D H23 150.000 20.0 6 +J1R sp2_sp2_8 C5D C2D C3D C6D 0.000 5.0 1 +J1R sp2_sp3_9 C1D C2D C5D H26 150.000 20.0 6 +J1R sp2_sp2_9 CHC C1D C2D C5D 0.000 5.0 1 +J1R sp2_sp2_10 ND C1D CHC C4C 0.000 5.0 2 +J1R sp2_sp2_11 C3C C4C CHC C1D 180.000 5.0 2 +J1R const_0 CMC C3C C4C CHC 0.000 0.0 1 +J1R const_1 CHC C4C NC C1C 180.000 0.0 1 +J1R sp2_sp3_10 C2C C3C CMC H30 150.000 20.0 6 +J1R const_2 CAC C2C C3C CMC 0.000 0.0 1 +J1R const_3 CHB C1C NC C4C 180.000 0.0 1 +J1R const_4 CHB C1C C2C CAC 0.000 0.0 1 +J1R sp2_sp3_11 C1C C2C CAC CBD -90.000 20.0 6 +J1R sp3_sp3_4 C2C CAC CBD CGD 180.000 10.0 3 +J1R sp2_sp3_12 O1C CGD CBD CAC 120.000 20.0 6 +J1R sp3_sp3_5 C3B CAB CBB CGB 180.000 10.0 3 +J1R sp2_sp3_13 C4B C3B CAB CBB -90.000 20.0 6 +J1R const_5 CAB C3B C4B CHB 0.000 0.0 1 +J1R const_6 CMB C2B C3B CAB 0.000 0.0 1 +J1R sp2_sp3_14 C3B C2B CMB H6 150.000 20.0 6 +J1R const_7 CHA C1B C2B CMB 0.000 0.0 1 +J1R sp2_sp2_12 C2B C1B CHA C4A 180.000 5.0 2 +J1R const_8 CHA C1B NB C4B 180.000 0.0 1 +J1R const_9 CHB C4B NB C1B 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -518,6 +509,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +J1R plan-14 CO 0.060 +J1R plan-14 NB 0.060 +J1R plan-14 C4B 0.060 +J1R plan-14 C1B 0.060 +J1R plan-15 CO 0.060 +J1R plan-15 NC 0.060 +J1R plan-15 C1C 0.060 +J1R plan-15 C4C 0.060 +J1R plan-16 CO 0.060 +J1R plan-16 NA 0.060 +J1R plan-16 C4A 0.060 +J1R plan-16 C1A 0.060 +J1R plan-17 CO 0.060 +J1R plan-17 ND 0.060 +J1R plan-17 C1D 0.060 +J1R plan-17 C4D 0.060 J1R plan-1 C1B 0.020 J1R plan-1 C2B 0.020 J1R plan-1 C3B 0.020 @@ -612,14 +619,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J1R acedrg 289 "dictionary generator" -J1R acedrg_database 12 "data source" -J1R rdkit 2019.09.1 "Chemoinformatics tool" -J1R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J1R servalcat 0.4.62 'optimization tool' +J1R acedrg 311 'dictionary generator' +J1R 'acedrg_database' 12 'data source' +J1R rdkit 2019.09.1 'Chemoinformatics tool' +J1R servalcat 0.4.93 'optimization tool' +J1R metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J1S.cif b/j/J1S.cif index fc7119a1f3..d07c3a11bd 100644 --- a/j/J1S.cif +++ b/j/J1S.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J1S J1S "(1S,19S) cobalt tetradehydrocorrin" NON-POLYMER 76 41 . data_comp_J1S - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J1S CO CO CO CO 1.00 9.560 2.613 14.975 -J1S O1B O1B O OC -1 10.767 8.055 15.898 -J1S CGB CGB C C 0 11.035 8.560 14.788 -J1S O2B O2B O O 0 10.309 9.392 14.204 -J1S CBB CBB C CH2 0 12.329 8.134 14.100 -J1S CAB CAB C CH2 0 12.156 7.076 13.013 -J1S C3B C3B C CR5 0 11.926 5.682 13.538 -J1S C2B C2B C CR5 0 12.889 4.761 13.864 -J1S CMB CMB C CH3 0 14.378 4.964 13.754 -J1S C1B C1B C CR5 0 12.244 3.629 14.296 -J1S NB NB N NRD5 -1 10.904 3.848 14.249 -J1S C4B C4B C CR5 0 10.696 5.099 13.785 -J1S CHB CHB C C1 0 9.395 5.626 13.625 -J1S CHA CHA C C1 0 12.762 2.380 14.764 -J1S C4A C4A C CR5 0 12.045 1.289 15.289 -J1S NA NA N NRD5 0 10.755 1.162 15.151 -J1S C3A C3A C CR5 0 12.568 0.189 16.107 -J1S C6A C6A C CH3 0 13.920 0.141 16.761 -J1S C2A C2A C CR5 0 11.580 -0.735 16.176 -J1S C5A C5A C CH3 0 11.701 -2.136 16.712 -J1S C1A C1A C CT 0 10.286 -0.151 15.631 -J1S CAA CAA C CH3 0 9.856 -0.847 14.338 -J1S C4D C4D C CT 0 9.119 0.227 16.628 -J1S ND ND N NRD5 0 8.508 1.413 16.000 -J1S CAD CAD C CH3 0 9.556 0.758 17.995 -J1S C3D C3D C CR5 0 7.912 -0.689 16.751 -J1S C6D C6D C CH3 0 7.956 -2.023 17.446 -J1S C2D C2D C CR5 0 6.837 -0.120 16.153 -J1S C5D C5D C CH3 0 5.515 -0.760 15.833 -J1S C1D C1D C CR5 0 7.222 1.264 15.845 -J1S CHC CHC C C1 0 6.387 2.302 15.386 -J1S C4C C4C C CR5 0 6.772 3.524 14.748 -J1S C3C C3C C CR5 0 6.010 4.530 14.207 -J1S CMC CMC C CH3 0 4.506 4.600 14.169 -J1S NC NC N NRD5 0 8.084 3.835 14.582 -J1S C1C C1C C CR5 0 8.159 5.027 13.951 -J1S C2C C2C C CR5 0 6.874 5.474 13.713 -J1S CAC CAC C CH2 0 6.505 6.762 13.024 -J1S CBD CBD C CH2 0 6.424 6.642 11.505 -J1S CGD CGD C C 0 6.126 7.950 10.778 -J1S O2C O2C O OC -1 4.933 8.307 10.680 -J1S O1C O1C O O 0 7.090 8.597 10.319 -J1S H2 H2 H H 0 12.748 8.931 13.701 -J1S H3 H3 H H 0 12.947 7.787 14.784 -J1S H4 H4 H H 0 11.399 7.336 12.444 -J1S H5 H5 H H 0 12.950 7.085 12.435 -J1S H6 H6 H H 0 14.845 4.286 14.266 -J1S H7 H7 H H 0 14.618 5.838 14.101 -J1S H8 H8 H H 0 14.646 4.903 12.822 -J1S H9 H9 H H 0 9.346 6.491 13.244 -J1S H10 H10 H H 0 13.709 2.301 14.775 -J1S H11 H11 H H 0 13.842 -0.228 17.654 -J1S H12 H12 H H 0 14.289 1.034 16.823 -J1S H13 H13 H H 0 14.515 -0.415 16.236 -J1S H14 H14 H H 0 12.448 -2.581 16.288 -J1S H15 H15 H H 0 10.890 -2.631 16.536 -J1S H16 H16 H H 0 11.852 -2.104 17.666 -J1S H17 H17 H H 0 9.525 -1.719 14.537 -J1S H18 H18 H H 0 10.604 -0.921 13.749 -J1S H19 H19 H H 0 9.168 -0.340 13.914 -J1S H20 H20 H H 0 9.982 0.062 18.489 -J1S H21 H21 H H 0 8.794 1.067 18.480 -J1S H22 H22 H H 0 10.170 1.480 17.878 -J1S H23 H23 H H 0 8.855 -2.216 17.739 -J1S H24 H24 H H 0 7.669 -2.717 16.837 -J1S H25 H25 H H 0 7.367 -2.008 18.213 -J1S H26 H26 H H 0 5.655 -1.667 15.522 -J1S H27 H27 H H 0 5.064 -0.257 15.139 -J1S H28 H28 H H 0 4.961 -0.776 16.628 -J1S H29 H29 H H 0 5.453 2.148 15.457 -J1S H30 H30 H H 0 4.128 3.720 14.324 -J1S H31 H31 H H 0 4.212 4.917 13.299 -J1S H32 H32 H H 0 4.192 5.210 14.856 -J1S H33 H33 H H 0 5.642 7.087 13.362 -J1S H34 H34 H H 0 7.170 7.450 13.248 -J1S H35 H35 H H 0 7.279 6.285 11.170 -J1S H36 H36 H H 0 5.722 5.989 11.276 +J1S CO CO CO CO 1.00 9.584 2.647 14.982 +J1S O1B O1B O OC -1 10.468 8.303 15.645 +J1S CGB CGB C C 0 10.892 8.732 14.551 +J1S O2B O2B O O 0 10.285 9.562 13.843 +J1S CBB CBB C CH2 0 12.234 8.209 14.047 +J1S CAB CAB C CH2 0 12.134 7.093 13.009 +J1S C3B C3B C CR5 0 11.921 5.718 13.589 +J1S C2B C2B C CR5 0 12.893 4.830 13.973 +J1S CMB CMB C CH3 0 14.380 5.049 13.878 +J1S C1B C1B C CR5 0 12.256 3.704 14.435 +J1S NB NB N NRD5 -1 10.921 3.899 14.361 +J1S C4B C4B C CR5 0 10.699 5.126 13.843 +J1S CHB CHB C C1 0 9.393 5.621 13.633 +J1S CHA CHA C C1 0 12.786 2.485 14.959 +J1S C4A C4A C CR5 0 12.090 1.323 15.369 +J1S NA NA N NRD5 1 10.795 1.175 15.221 +J1S C3A C3A C CR5 0 12.660 0.149 16.052 +J1S C6A C6A C CH3 0 14.098 -0.009 16.471 +J1S C2A C2A C CR5 0 11.648 -0.741 16.201 +J1S C5A C5A C CH3 0 11.744 -2.118 16.804 +J1S C1A C1A C CT 0 10.349 -0.162 15.660 +J1S CAA CAA C CH3 0 9.947 -0.851 14.354 +J1S C4D C4D C CT 0 9.156 0.196 16.635 +J1S ND ND N NRD5 1 8.547 1.360 15.963 +J1S CAD CAD C CH3 0 9.566 0.735 18.007 +J1S C3D C3D C CR5 0 7.953 -0.726 16.766 +J1S C6D C6D C CH3 0 8.020 -2.090 17.398 +J1S C2D C2D C CR5 0 6.844 -0.134 16.260 +J1S C5D C5D C CH3 0 5.453 -0.706 16.189 +J1S C1D C1D C CR5 0 7.252 1.209 15.812 +J1S CHC CHC C C1 0 6.418 2.206 15.252 +J1S C4C C4C C CR5 0 6.791 3.454 14.663 +J1S C3C C3C C CR5 0 6.019 4.469 14.155 +J1S CMC CMC C CH3 0 4.514 4.524 14.119 +J1S NC NC N NRD5 1 8.095 3.780 14.508 +J1S C1C C1C C CR5 0 8.161 4.995 13.923 +J1S C2C C2C C CR5 0 6.873 5.442 13.703 +J1S CAC CAC C CH2 0 6.495 6.753 13.064 +J1S CBD CBD C CH2 0 6.410 6.695 11.542 +J1S CGD CGD C C 0 6.036 8.017 10.876 +J1S O2C O2C O OC -1 4.825 8.317 10.809 +J1S O1C O1C O O 0 6.959 8.731 10.432 +J1S H2 H2 H H 0 12.735 8.961 13.655 +J1S H3 H3 H H 0 12.752 7.879 14.818 +J1S H4 H4 H H 0 11.395 7.303 12.397 +J1S H5 H5 H H 0 12.950 7.099 12.463 +J1S H6 H6 H H 0 14.844 4.439 14.473 +J1S H7 H7 H H 0 14.598 5.959 14.134 +J1S H8 H8 H H 0 14.674 4.893 12.966 +J1S H9 H9 H H 0 9.337 6.485 13.250 +J1S H10 H10 H H 0 13.731 2.451 15.027 +J1S H11 H11 H H 0 14.148 -0.496 17.306 +J1S H12 H12 H H 0 14.504 0.861 16.596 +J1S H13 H13 H H 0 14.584 -0.493 15.786 +J1S H14 H14 H H 0 12.536 -2.565 16.478 +J1S H15 H15 H H 0 10.968 -2.641 16.563 +J1S H16 H16 H H 0 11.792 -2.046 17.768 +J1S H17 H17 H H 0 9.631 -1.732 14.541 +J1S H18 H18 H H 0 10.703 -0.905 13.773 +J1S H19 H19 H H 0 9.256 -0.353 13.926 +J1S H20 H20 H H 0 9.986 0.043 18.511 +J1S H21 H21 H H 0 8.793 1.043 18.475 +J1S H22 H22 H H 0 10.176 1.460 17.898 +J1S H23 H23 H H 0 8.922 -2.285 17.674 +J1S H24 H24 H H 0 7.731 -2.758 16.761 +J1S H25 H25 H H 0 7.441 -2.117 18.172 +J1S H26 H26 H H 0 5.492 -1.643 15.946 +J1S H27 H27 H H 0 4.935 -0.235 15.520 +J1S H28 H28 H H 0 5.021 -0.615 17.051 +J1S H29 H29 H H 0 5.486 2.036 15.281 +J1S H30 H30 H H 0 4.148 3.628 14.192 +J1S H31 H31 H H 0 4.216 4.915 13.282 +J1S H32 H32 H H 0 4.190 5.063 14.859 +J1S H33 H33 H H 0 5.631 7.059 13.417 +J1S H34 H34 H H 0 7.154 7.437 13.314 +J1S H35 H35 H H 0 7.281 6.402 11.187 +J1S H36 H36 H H 0 5.744 6.016 11.287 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J1S NB CO SING n 1.96 0.05 1.96 0.05 -J1S NC CO SING n 1.96 0.05 1.96 0.05 -J1S CO NA SING n 1.96 0.05 1.96 0.05 -J1S CO ND SING n 1.96 0.05 1.96 0.05 +J1S NB CO SINGLE n 1.96 0.05 1.96 0.05 +J1S NC CO SINGLE n 1.96 0.05 1.96 0.05 +J1S CO NA SINGLE n 1.96 0.05 1.96 0.05 +J1S CO ND SINGLE n 1.96 0.05 1.96 0.05 J1S CGD O1C DOUBLE n 1.249 0.0161 1.249 0.0161 J1S CGD O2C SINGLE n 1.249 0.0161 1.249 0.0161 J1S CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 @@ -282,157 +281,165 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J1S O2B CGB CBB 117.968 3.00 -J1S O2B CGB O1B 124.063 1.82 -J1S CBB CGB O1B 117.968 3.00 -J1S CAB CBB CGB 114.716 3.00 -J1S CAB CBB H2 108.790 1.50 -J1S CAB CBB H3 108.790 1.50 -J1S CGB CBB H2 108.586 1.50 -J1S CGB CBB H3 108.586 1.50 -J1S H2 CBB H3 107.505 1.50 -J1S C3B CAB CBB 113.932 3.00 -J1S C3B CAB H4 109.001 1.50 -J1S C3B CAB H5 109.001 1.50 -J1S CBB CAB H4 108.631 1.50 -J1S CBB CAB H5 108.631 1.50 -J1S H4 CAB H5 107.419 2.31 -J1S CAB C3B C4B 125.377 3.00 -J1S CAB C3B C2B 125.990 1.50 -J1S C4B C3B C2B 108.632 3.00 -J1S C3B C2B CMB 124.744 3.00 -J1S C3B C2B C1B 108.632 3.00 -J1S CMB C2B C1B 126.624 1.50 -J1S C2B CMB H6 109.572 1.50 -J1S C2B CMB H7 109.572 1.50 -J1S C2B CMB H8 109.572 1.50 -J1S H6 CMB H7 109.322 1.87 -J1S H6 CMB H8 109.322 1.87 -J1S H7 CMB H8 109.322 1.87 -J1S C2B C1B NB 108.743 1.50 -J1S C2B C1B CHA 128.506 3.00 -J1S NB C1B CHA 122.751 3.00 -J1S C4B NB C1B 105.249 3.00 -J1S C3B C4B CHB 128.506 3.00 -J1S C3B C4B NB 108.743 1.50 -J1S CHB C4B NB 122.751 3.00 -J1S C4B CHB C1C 124.237 3.00 -J1S C4B CHB H9 117.882 3.00 -J1S C1C CHB H9 117.882 3.00 -J1S C1B CHA C4A 127.798 1.50 -J1S C1B CHA H10 115.960 3.00 -J1S C4A CHA H10 116.242 1.50 -J1S CHA C4A NA 124.373 3.00 -J1S CHA C4A C3A 124.661 1.50 -J1S NA C4A C3A 110.965 3.00 -J1S C4A NA C1A 108.128 3.00 -J1S C4A C3A C6A 125.299 1.50 -J1S C4A C3A C2A 107.506 3.00 -J1S C6A C3A C2A 127.194 1.77 -J1S C3A C6A H11 109.573 1.50 -J1S C3A C6A H12 109.573 1.50 -J1S C3A C6A H13 109.573 1.50 -J1S H11 C6A H12 109.306 2.10 -J1S H11 C6A H13 109.306 2.10 -J1S H12 C6A H13 109.306 2.10 -J1S C1A C2A C3A 110.429 3.00 -J1S C1A C2A C5A 122.267 3.00 -J1S C3A C2A C5A 127.316 2.08 -J1S C2A C5A H14 109.597 1.50 -J1S C2A C5A H15 109.597 1.50 -J1S C2A C5A H16 109.597 1.50 -J1S H14 C5A H15 109.306 2.10 -J1S H14 C5A H16 109.306 2.10 -J1S H15 C5A H16 109.306 2.10 -J1S CAA C1A NA 109.659 3.00 -J1S CAA C1A C2A 111.549 3.00 -J1S CAA C1A C4D 113.530 3.00 -J1S NA C1A C2A 104.553 3.00 -J1S NA C1A C4D 108.813 3.00 -J1S C2A C1A C4D 112.049 3.00 -J1S C1A CAA H17 109.669 1.50 -J1S C1A CAA H18 109.669 1.50 -J1S C1A CAA H19 109.669 1.50 -J1S H17 CAA H18 109.496 2.13 -J1S H17 CAA H19 109.496 2.13 -J1S H18 CAA H19 109.496 2.13 -J1S ND C4D C1A 108.813 3.00 -J1S ND C4D C3D 104.553 3.00 -J1S ND C4D CAD 109.659 3.00 -J1S C1A C4D C3D 112.049 3.00 -J1S C1A C4D CAD 113.530 3.00 -J1S C3D C4D CAD 111.549 3.00 -J1S C1D ND C4D 108.128 3.00 -J1S C4D CAD H20 109.669 1.50 -J1S C4D CAD H21 109.669 1.50 -J1S C4D CAD H22 109.669 1.50 -J1S H20 CAD H21 109.496 2.13 -J1S H20 CAD H22 109.496 2.13 -J1S H21 CAD H22 109.496 2.13 -J1S C2D C3D C4D 110.429 3.00 -J1S C2D C3D C6D 127.316 2.08 -J1S C4D C3D C6D 122.267 3.00 -J1S C3D C6D H23 109.597 1.50 -J1S C3D C6D H24 109.597 1.50 -J1S C3D C6D H25 109.597 1.50 -J1S H23 C6D H24 109.306 2.10 -J1S H23 C6D H25 109.306 2.10 -J1S H24 C6D H25 109.306 2.10 -J1S C1D C2D C5D 125.299 1.50 -J1S C1D C2D C3D 107.506 3.00 -J1S C5D C2D C3D 127.194 1.77 -J1S C2D C5D H26 109.573 1.50 -J1S C2D C5D H27 109.573 1.50 -J1S C2D C5D H28 109.573 1.50 -J1S H26 C5D H27 109.306 2.10 -J1S H26 C5D H28 109.306 2.10 -J1S H27 C5D H28 109.306 2.10 -J1S CHC C1D ND 124.373 3.00 -J1S CHC C1D C2D 124.661 1.50 -J1S ND C1D C2D 110.965 3.00 -J1S C4C CHC C1D 127.798 1.50 -J1S C4C CHC H29 115.960 3.00 -J1S C1D CHC H29 116.242 1.50 -J1S C3C C4C NC 108.743 1.50 -J1S C3C C4C CHC 128.506 3.00 -J1S NC C4C CHC 122.751 3.00 -J1S C2C C3C CMC 124.744 3.00 -J1S C2C C3C C4C 108.632 3.00 -J1S CMC C3C C4C 126.624 1.50 -J1S C3C CMC H30 109.572 1.50 -J1S C3C CMC H31 109.572 1.50 -J1S C3C CMC H32 109.572 1.50 -J1S H30 CMC H31 109.322 1.87 -J1S H30 CMC H32 109.322 1.87 -J1S H31 CMC H32 109.322 1.87 -J1S C1C NC C4C 105.249 3.00 -J1S CHB C1C C2C 128.506 3.00 -J1S CHB C1C NC 122.751 3.00 -J1S C2C C1C NC 108.743 1.50 -J1S CAC C2C C1C 125.377 3.00 -J1S CAC C2C C3C 125.990 1.50 -J1S C1C C2C C3C 108.632 3.00 -J1S CBD CAC C2C 113.932 3.00 -J1S CBD CAC H33 108.631 1.50 -J1S CBD CAC H34 108.631 1.50 -J1S C2C CAC H33 109.001 1.50 -J1S C2C CAC H34 109.001 1.50 -J1S H33 CAC H34 107.419 2.31 -J1S CGD CBD CAC 114.716 3.00 -J1S CGD CBD H35 108.586 1.50 -J1S CGD CBD H36 108.586 1.50 -J1S CAC CBD H35 108.790 1.50 -J1S CAC CBD H36 108.790 1.50 -J1S H35 CBD H36 107.505 1.50 -J1S O1C CGD O2C 124.063 1.82 -J1S O1C CGD CBD 117.968 3.00 -J1S O2C CGD CBD 117.968 3.00 -J1S NB CO NC 90.0 5.0 -J1S NB CO NA 90.0 5.0 -J1S NB CO ND 180.0 5.0 -J1S NC CO NA 180.0 5.0 -J1S NC CO ND 90.0 5.0 -J1S NA CO ND 90.0 5.0 +J1S CO NB C4B 127.3755 5.0 +J1S CO NB C1B 127.3755 5.0 +J1S CO NC C1C 127.3755 5.0 +J1S CO NC C4C 127.3755 5.0 +J1S CO NA C4A 125.9360 5.0 +J1S CO NA C1A 125.9360 5.0 +J1S CO ND C1D 125.9360 5.0 +J1S CO ND C4D 125.9360 5.0 +J1S O2B CGB CBB 117.968 3.00 +J1S O2B CGB O1B 124.063 1.82 +J1S CBB CGB O1B 117.968 3.00 +J1S CAB CBB CGB 114.716 3.00 +J1S CAB CBB H2 108.790 1.50 +J1S CAB CBB H3 108.790 1.50 +J1S CGB CBB H2 108.586 1.50 +J1S CGB CBB H3 108.586 1.50 +J1S H2 CBB H3 107.505 1.50 +J1S C3B CAB CBB 113.932 3.00 +J1S C3B CAB H4 109.001 1.50 +J1S C3B CAB H5 109.001 1.50 +J1S CBB CAB H4 108.631 1.50 +J1S CBB CAB H5 108.631 1.50 +J1S H4 CAB H5 107.419 2.31 +J1S CAB C3B C4B 125.377 3.00 +J1S CAB C3B C2B 125.990 1.50 +J1S C4B C3B C2B 108.632 3.00 +J1S C3B C2B CMB 124.744 3.00 +J1S C3B C2B C1B 108.632 3.00 +J1S CMB C2B C1B 126.624 1.50 +J1S C2B CMB H6 109.572 1.50 +J1S C2B CMB H7 109.572 1.50 +J1S C2B CMB H8 109.572 1.50 +J1S H6 CMB H7 109.322 1.87 +J1S H6 CMB H8 109.322 1.87 +J1S H7 CMB H8 109.322 1.87 +J1S C2B C1B NB 108.743 1.50 +J1S C2B C1B CHA 128.506 3.00 +J1S NB C1B CHA 122.751 3.00 +J1S C4B NB C1B 105.249 3.00 +J1S C3B C4B CHB 128.506 3.00 +J1S C3B C4B NB 108.743 1.50 +J1S CHB C4B NB 122.751 3.00 +J1S C4B CHB C1C 124.237 3.00 +J1S C4B CHB H9 117.882 3.00 +J1S C1C CHB H9 117.882 3.00 +J1S C1B CHA C4A 127.798 1.50 +J1S C1B CHA H10 115.960 3.00 +J1S C4A CHA H10 116.242 1.50 +J1S CHA C4A NA 124.373 3.00 +J1S CHA C4A C3A 124.661 1.50 +J1S NA C4A C3A 110.965 3.00 +J1S C4A NA C1A 108.128 3.00 +J1S C4A C3A C6A 125.299 1.50 +J1S C4A C3A C2A 107.506 3.00 +J1S C6A C3A C2A 127.194 1.77 +J1S C3A C6A H11 109.573 1.50 +J1S C3A C6A H12 109.573 1.50 +J1S C3A C6A H13 109.573 1.50 +J1S H11 C6A H12 109.306 2.10 +J1S H11 C6A H13 109.306 2.10 +J1S H12 C6A H13 109.306 2.10 +J1S C1A C2A C3A 110.429 3.00 +J1S C1A C2A C5A 122.267 3.00 +J1S C3A C2A C5A 127.316 2.08 +J1S C2A C5A H14 109.597 1.50 +J1S C2A C5A H15 109.597 1.50 +J1S C2A C5A H16 109.597 1.50 +J1S H14 C5A H15 109.306 2.10 +J1S H14 C5A H16 109.306 2.10 +J1S H15 C5A H16 109.306 2.10 +J1S CAA C1A NA 109.659 3.00 +J1S CAA C1A C2A 111.549 3.00 +J1S CAA C1A C4D 113.530 3.00 +J1S NA C1A C2A 104.553 3.00 +J1S NA C1A C4D 108.813 3.00 +J1S C2A C1A C4D 112.049 3.00 +J1S C1A CAA H17 109.669 1.50 +J1S C1A CAA H18 109.669 1.50 +J1S C1A CAA H19 109.669 1.50 +J1S H17 CAA H18 109.496 2.13 +J1S H17 CAA H19 109.496 2.13 +J1S H18 CAA H19 109.496 2.13 +J1S ND C4D C1A 108.813 3.00 +J1S ND C4D C3D 104.553 3.00 +J1S ND C4D CAD 109.659 3.00 +J1S C1A C4D C3D 112.049 3.00 +J1S C1A C4D CAD 113.530 3.00 +J1S C3D C4D CAD 111.549 3.00 +J1S C1D ND C4D 108.128 3.00 +J1S C4D CAD H20 109.669 1.50 +J1S C4D CAD H21 109.669 1.50 +J1S C4D CAD H22 109.669 1.50 +J1S H20 CAD H21 109.496 2.13 +J1S H20 CAD H22 109.496 2.13 +J1S H21 CAD H22 109.496 2.13 +J1S C2D C3D C4D 110.429 3.00 +J1S C2D C3D C6D 127.316 2.08 +J1S C4D C3D C6D 122.267 3.00 +J1S C3D C6D H23 109.597 1.50 +J1S C3D C6D H24 109.597 1.50 +J1S C3D C6D H25 109.597 1.50 +J1S H23 C6D H24 109.306 2.10 +J1S H23 C6D H25 109.306 2.10 +J1S H24 C6D H25 109.306 2.10 +J1S C1D C2D C5D 125.299 1.50 +J1S C1D C2D C3D 107.506 3.00 +J1S C5D C2D C3D 127.194 1.77 +J1S C2D C5D H26 109.573 1.50 +J1S C2D C5D H27 109.573 1.50 +J1S C2D C5D H28 109.573 1.50 +J1S H26 C5D H27 109.306 2.10 +J1S H26 C5D H28 109.306 2.10 +J1S H27 C5D H28 109.306 2.10 +J1S CHC C1D ND 124.373 3.00 +J1S CHC C1D C2D 124.661 1.50 +J1S ND C1D C2D 110.965 3.00 +J1S C4C CHC C1D 127.798 1.50 +J1S C4C CHC H29 115.960 3.00 +J1S C1D CHC H29 116.242 1.50 +J1S C3C C4C NC 108.743 1.50 +J1S C3C C4C CHC 128.506 3.00 +J1S NC C4C CHC 122.751 3.00 +J1S C2C C3C CMC 124.744 3.00 +J1S C2C C3C C4C 108.632 3.00 +J1S CMC C3C C4C 126.624 1.50 +J1S C3C CMC H30 109.572 1.50 +J1S C3C CMC H31 109.572 1.50 +J1S C3C CMC H32 109.572 1.50 +J1S H30 CMC H31 109.322 1.87 +J1S H30 CMC H32 109.322 1.87 +J1S H31 CMC H32 109.322 1.87 +J1S C1C NC C4C 105.249 3.00 +J1S CHB C1C C2C 128.506 3.00 +J1S CHB C1C NC 122.751 3.00 +J1S C2C C1C NC 108.743 1.50 +J1S CAC C2C C1C 125.377 3.00 +J1S CAC C2C C3C 125.990 1.50 +J1S C1C C2C C3C 108.632 3.00 +J1S CBD CAC C2C 113.932 3.00 +J1S CBD CAC H33 108.631 1.50 +J1S CBD CAC H34 108.631 1.50 +J1S C2C CAC H33 109.001 1.50 +J1S C2C CAC H34 109.001 1.50 +J1S H33 CAC H34 107.419 2.31 +J1S CGD CBD CAC 114.716 3.00 +J1S CGD CBD H35 108.586 1.50 +J1S CGD CBD H36 108.586 1.50 +J1S CAC CBD H35 108.790 1.50 +J1S CAC CBD H36 108.790 1.50 +J1S H35 CBD H36 107.505 1.50 +J1S O1C CGD O2C 124.063 1.82 +J1S O1C CGD CBD 117.968 3.00 +J1S O2C CGD CBD 117.968 3.00 +J1S NB CO NC 89.12 6.27 +J1S NB CO NA 89.12 6.27 +J1S NB CO ND 165.51 10.31 +J1S NC CO NA 165.51 10.31 +J1S NC CO ND 89.12 6.27 +J1S NA CO ND 89.12 6.27 loop_ _chem_comp_tor.comp_id @@ -444,63 +451,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J1S sp2_sp2_47 C3B C4B CHB C1C 180.000 5.0 2 -J1S sp2_sp2_50 NB C4B CHB H9 180.000 5.0 2 -J1S sp2_sp2_51 C2C C1C CHB C4B 180.000 5.0 2 -J1S sp2_sp2_54 NC C1C CHB H9 180.000 5.0 2 -J1S sp2_sp2_65 C3A C4A CHA C1B 180.000 5.0 2 -J1S sp2_sp2_68 NA C4A CHA H10 180.000 5.0 2 -J1S sp2_sp2_1 C3A C4A NA C1A 0.000 5.0 1 -J1S sp2_sp2_73 C2A C3A C4A NA 0.000 5.0 1 -J1S sp2_sp2_76 C6A C3A C4A CHA 0.000 5.0 1 -J1S sp2_sp3_2 C4A NA C1A CAA 120.000 20.0 6 -J1S sp2_sp3_49 C4A C3A C6A H11 150.000 20.0 6 -J1S sp2_sp2_3 C1A C2A C3A C4A 0.000 5.0 1 -J1S sp2_sp2_6 C5A C2A C3A C6A 0.000 5.0 1 -J1S sp2_sp3_55 C1A C2A C5A H14 150.000 20.0 6 -J1S sp2_sp3_8 C5A C2A C1A CAA -60.000 20.0 6 -J1S sp3_sp3_19 NA C1A CAA H17 180.000 10.0 3 -J1S sp3_sp3_30 CAA C1A C4D CAD 60.000 10.0 3 -J1S sp2_sp3_38 O2B CGB CBB CAB 120.000 20.0 6 -J1S sp2_sp3_12 C1D ND C4D CAD -120.000 20.0 6 -J1S sp3_sp3_37 ND C4D CAD H20 180.000 10.0 3 -J1S sp2_sp3_72 C6D C3D C4D CAD 60.000 20.0 6 -J1S sp2_sp2_33 C2D C1D ND C4D 0.000 5.0 1 -J1S sp2_sp3_73 C2D C3D C6D H23 150.000 20.0 6 -J1S sp2_sp2_39 C1D C2D C3D C4D 0.000 5.0 1 -J1S sp2_sp2_42 C5D C2D C3D C6D 0.000 5.0 1 -J1S sp2_sp3_61 C1D C2D C5D H26 150.000 20.0 6 -J1S sp2_sp2_35 ND C1D C2D C3D 0.000 5.0 1 -J1S sp2_sp2_38 CHC C1D C2D C5D 0.000 5.0 1 -J1S sp2_sp2_69 C2D C1D CHC C4C 180.000 5.0 2 -J1S sp2_sp2_72 ND C1D CHC H29 180.000 5.0 2 -J1S sp2_sp2_61 C3C C4C CHC C1D 180.000 5.0 2 -J1S sp2_sp2_64 NC C4C CHC H29 180.000 5.0 2 -J1S const_19 C2C C3C C4C NC 0.000 0.0 1 -J1S const_22 CMC C3C C4C CHC 0.000 0.0 1 -J1S const_59 C3C C4C NC C1C 0.000 0.0 1 -J1S sp2_sp3_43 C2C C3C CMC H30 150.000 20.0 6 -J1S const_23 C1C C2C C3C C4C 0.000 0.0 1 -J1S const_26 CAC C2C C3C CMC 0.000 0.0 1 -J1S const_31 C2C C1C NC C4C 0.000 0.0 1 -J1S const_27 NC C1C C2C C3C 0.000 0.0 1 -J1S const_30 CHB C1C C2C CAC 0.000 0.0 1 -J1S sp2_sp3_26 C1C C2C CAC CBD -90.000 20.0 6 -J1S sp3_sp3_1 C2C CAC CBD CGD 180.000 10.0 3 -J1S sp2_sp3_14 O1C CGD CBD CAC 120.000 20.0 6 -J1S sp3_sp3_10 C3B CAB CBB CGB 180.000 10.0 3 -J1S sp2_sp3_20 C4B C3B CAB CBB -90.000 20.0 6 -J1S const_sp2_sp2_7 C2B C3B C4B NB 0.000 0.0 1 -J1S const_10 CAB C3B C4B CHB 0.000 0.0 1 -J1S const_43 C1B C2B C3B C4B 0.000 0.0 1 -J1S const_46 CMB C2B C3B CAB 0.000 0.0 1 -J1S sp2_sp3_31 C3B C2B CMB H6 150.000 20.0 6 -J1S const_15 NB C1B C2B C3B 0.000 0.0 1 -J1S const_18 CHA C1B C2B CMB 0.000 0.0 1 -J1S sp2_sp2_55 C2B C1B CHA C4A 180.000 5.0 2 -J1S sp2_sp2_58 NB C1B CHA H10 180.000 5.0 2 -J1S const_13 C2B C1B NB C4B 0.000 0.0 1 -J1S const_11 C3B C4B NB C1B 0.000 0.0 1 +J1S sp2_sp2_1 C3B C4B CHB C1C 180.000 5.0 2 +J1S sp2_sp2_2 C2C C1C CHB C4B 180.000 5.0 2 +J1S sp2_sp2_3 NA C4A CHA C1B 0.000 5.0 2 +J1S sp2_sp2_4 CHA C4A NA C1A 180.000 5.0 1 +J1S sp2_sp2_5 C6A C3A C4A CHA 0.000 5.0 1 +J1S sp2_sp3_1 C4A NA C1A CAA 120.000 20.0 6 +J1S sp2_sp3_2 C4A C3A C6A H11 150.000 20.0 6 +J1S sp2_sp2_6 C5A C2A C3A C6A 0.000 5.0 1 +J1S sp2_sp3_3 C1A C2A C5A H14 150.000 20.0 6 +J1S sp2_sp3_4 C5A C2A C1A CAA -60.000 20.0 6 +J1S sp3_sp3_1 NA C1A CAA H17 180.000 10.0 3 +J1S sp3_sp3_2 CAA C1A C4D CAD 60.000 10.0 3 +J1S sp2_sp3_5 O2B CGB CBB CAB 120.000 20.0 6 +J1S sp2_sp3_6 C1D ND C4D CAD -120.000 20.0 6 +J1S sp3_sp3_3 ND C4D CAD H20 180.000 10.0 3 +J1S sp2_sp3_7 C6D C3D C4D CAD 60.000 20.0 6 +J1S sp2_sp2_7 CHC C1D ND C4D 180.000 5.0 1 +J1S sp2_sp3_8 C2D C3D C6D H23 150.000 20.0 6 +J1S sp2_sp2_8 C5D C2D C3D C6D 0.000 5.0 1 +J1S sp2_sp3_9 C1D C2D C5D H26 150.000 20.0 6 +J1S sp2_sp2_9 CHC C1D C2D C5D 0.000 5.0 1 +J1S sp2_sp2_10 ND C1D CHC C4C 0.000 5.0 2 +J1S sp2_sp2_11 C3C C4C CHC C1D 180.000 5.0 2 +J1S const_0 CMC C3C C4C CHC 0.000 0.0 1 +J1S const_1 CHC C4C NC C1C 180.000 0.0 1 +J1S sp2_sp3_10 C2C C3C CMC H30 150.000 20.0 6 +J1S const_2 CAC C2C C3C CMC 0.000 0.0 1 +J1S const_3 CHB C1C NC C4C 180.000 0.0 1 +J1S const_4 CHB C1C C2C CAC 0.000 0.0 1 +J1S sp2_sp3_11 C1C C2C CAC CBD -90.000 20.0 6 +J1S sp3_sp3_4 C2C CAC CBD CGD 180.000 10.0 3 +J1S sp2_sp3_12 O1C CGD CBD CAC 120.000 20.0 6 +J1S sp3_sp3_5 C3B CAB CBB CGB 180.000 10.0 3 +J1S sp2_sp3_13 C4B C3B CAB CBB -90.000 20.0 6 +J1S const_5 CAB C3B C4B CHB 0.000 0.0 1 +J1S const_6 CMB C2B C3B CAB 0.000 0.0 1 +J1S sp2_sp3_14 C3B C2B CMB H6 150.000 20.0 6 +J1S const_7 CHA C1B C2B CMB 0.000 0.0 1 +J1S sp2_sp2_12 C2B C1B CHA C4A 180.000 5.0 2 +J1S const_8 CHA C1B NB C4B 180.000 0.0 1 +J1S const_9 CHB C4B NB C1B 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -518,6 +509,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +J1S plan-14 CO 0.060 +J1S plan-14 NB 0.060 +J1S plan-14 C4B 0.060 +J1S plan-14 C1B 0.060 +J1S plan-15 CO 0.060 +J1S plan-15 NC 0.060 +J1S plan-15 C1C 0.060 +J1S plan-15 C4C 0.060 +J1S plan-16 CO 0.060 +J1S plan-16 NA 0.060 +J1S plan-16 C4A 0.060 +J1S plan-16 C1A 0.060 +J1S plan-17 CO 0.060 +J1S plan-17 ND 0.060 +J1S plan-17 C1D 0.060 +J1S plan-17 C4D 0.060 J1S plan-1 C1B 0.020 J1S plan-1 C2B 0.020 J1S plan-1 C3B 0.020 @@ -612,14 +619,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J1S acedrg 290 "dictionary generator" -J1S acedrg_database 12 "data source" -J1S rdkit 2019.09.1 "Chemoinformatics tool" -J1S servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J1S servalcat 0.4.62 'optimization tool' +J1S acedrg 311 'dictionary generator' +J1S 'acedrg_database' 12 'data source' +J1S rdkit 2019.09.1 'Chemoinformatics tool' +J1S servalcat 0.4.93 'optimization tool' +J1S metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J2O.cif b/j/J2O.cif index e187c717b6..82655cd997 100644 --- a/j/J2O.cif +++ b/j/J2O.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J2O J2O 11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine NON-POLYMER 24 14 . data_comp_J2O - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J2O AU1 AU1 AU AU 3.00 -21.868 36.058 61.573 -J2O O1 O1 O OC -1 -23.122 36.773 62.946 -J2O N2 N2 N N -1 -23.291 35.588 60.189 -J2O C3 C3 C CR6 0 -26.631 34.730 63.351 -J2O C4 C4 C CR16 0 -24.664 35.721 64.344 -J2O C9 C9 C CH3 0 -27.937 33.975 63.486 -J2O C10 C10 C CR6 0 -24.184 36.153 63.057 -J2O C11 C11 C CH2 0 -24.515 36.281 60.579 -J2O C12 C12 C CR16 0 -26.171 35.150 62.113 -J2O C13 C13 C C 0 -21.699 35.396 58.655 -J2O S3 S3 S S1 -1 -20.531 35.347 59.855 -J2O N6 N6 N N 0 -22.921 35.709 58.930 -J2O N7 N7 N NH2 0 -21.413 35.119 57.383 -J2O C17 C17 C CR16 0 -25.859 35.030 64.456 -J2O C25 C25 C CR6 0 -24.977 35.849 61.953 -J2O H1 H1 H H 0 -24.157 35.911 65.113 -J2O H2 H2 H H 0 -27.893 33.375 64.250 -J2O H3 H3 H H 0 -28.102 33.455 62.681 -J2O H4 H4 H H 0 -28.665 34.607 63.615 -J2O H5 H5 H H 0 -25.209 36.101 59.926 -J2O H13 H13 H H 0 -24.350 37.237 60.584 -J2O H6 H6 H H 0 -26.690 34.952 61.346 -J2O H9 H9 H H 0 -20.583 34.901 57.158 -J2O H10 H10 H H 0 -22.045 35.150 56.758 -J2O H12 H12 H H 0 -26.152 34.755 65.310 +J2O AU1 AU1 AU AU 3.00 -21.813 34.976 61.512 +J2O O1 O1 O OC -1 -22.724 35.668 63.141 +J2O N2 N2 N N -1 -23.208 35.741 60.277 +J2O C3 C3 C CR6 0 -26.677 34.672 63.312 +J2O C4 C4 C CR16 0 -24.474 34.654 64.301 +J2O C9 C9 C CH3 0 -28.147 34.312 63.364 +J2O C10 C10 C CR6 0 -23.922 35.372 63.181 +J2O C11 C11 C CH2 0 -24.276 36.470 60.953 +J2O C12 C12 C CR16 0 -26.147 35.365 62.235 +J2O C13 C13 C C 0 -21.732 35.604 58.629 +J2O S3 S3 S S1 -1 -20.949 34.387 59.474 +J2O N6 N6 N N 0 -22.752 36.215 59.135 +J2O N7 N7 N NH2 0 -21.313 36.013 57.431 +J2O C17 C17 C CR16 0 -25.818 34.329 64.338 +J2O C25 C25 C CR6 0 -24.801 35.714 62.154 +J2O H1 H1 H H 0 -23.910 34.407 65.013 +J2O H2 H2 H H 0 -28.268 33.492 63.874 +J2O H3 H3 H H 0 -28.486 34.179 62.462 +J2O H4 H4 H H 0 -28.643 35.031 63.790 +J2O H5 H5 H H 0 -24.995 36.630 60.321 +J2O H13 H13 H H 0 -23.935 37.331 61.242 +J2O H6 H6 H H 0 -26.725 35.608 61.525 +J2O H9 H9 H H 0 -20.615 35.616 57.053 +J2O H10 H10 H H 0 -21.724 36.678 57.007 +J2O H12 H12 H H 0 -26.157 33.857 65.082 loop_ _chem_comp_acedrg.comp_id @@ -86,9 +85,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J2O S3 AU1 SING n 2.31 0.04 2.31 0.04 -J2O N2 AU1 SING n 2.04 0.05 2.04 0.05 -J2O AU1 O1 SING n 1.99 0.02 1.99 0.02 +J2O S3 AU1 SINGLE n 2.31 0.04 2.31 0.04 +J2O N2 AU1 SINGLE n 2.04 0.05 2.04 0.05 +J2O AU1 O1 SINGLE n 1.99 0.02 1.99 0.02 J2O C13 N7 SINGLE n 1.326 0.0200 1.326 0.0200 J2O C13 N6 DOUBLE n 1.284 0.0200 1.284 0.0200 J2O C13 S3 SINGLE n 1.674 0.0190 1.674 0.0190 @@ -122,6 +121,8 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd J2O AU1 S3 C13 109.47 5.0 +J2O AU1 N2 N6 109.47 5.0 +J2O AU1 N2 C11 109.47 5.0 J2O AU1 O1 C10 109.47 5.0 J2O N6 N2 C11 115.082 2.82 J2O C12 C3 C9 120.787 1.50 @@ -175,25 +176,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J2O sp2_sp2_27 C11 N2 N6 C13 180.000 5.0 2 -J2O sp2_sp3_2 N6 N2 C11 C25 120.000 20.0 6 -J2O const_28 C4 C17 C3 C12 0.000 0.0 1 -J2O const_31 H12 C17 C3 C9 0.000 0.0 1 -J2O sp2_sp3_10 C12 C3 C9 H2 150.000 20.0 6 -J2O const_sp2_sp2_1 C25 C12 C3 C17 0.000 0.0 1 -J2O const_sp2_sp2_4 H6 C12 C3 C9 0.000 0.0 1 -J2O const_17 C3 C17 C4 C10 0.000 0.0 1 -J2O const_20 H12 C17 C4 H1 0.000 0.0 1 -J2O const_13 C25 C10 C4 C17 0.000 0.0 1 -J2O const_16 O1 C10 C4 H1 0.000 0.0 1 -J2O const_sp2_sp2_9 C4 C10 C25 C12 0.000 0.0 1 -J2O const_12 O1 C10 C25 C11 0.000 0.0 1 -J2O sp2_sp3_5 C12 C25 C11 N2 -90.000 20.0 6 -J2O const_sp2_sp2_5 C3 C12 C25 C10 0.000 0.0 1 -J2O const_sp2_sp2_8 H6 C12 C25 C11 0.000 0.0 1 -J2O sp2_sp2_25 N7 C13 N6 N2 180.000 5.0 2 -J2O sp2_sp2_21 N6 C13 N7 H9 180.000 5.0 2 -J2O sp2_sp2_24 S3 C13 N7 H10 180.000 5.0 2 +J2O sp2_sp2_1 C11 N2 N6 C13 180.000 5.0 2 +J2O sp2_sp3_1 N6 N2 C11 C25 120.000 20.0 6 +J2O const_0 C4 C17 C3 C9 180.000 0.0 1 +J2O sp2_sp3_2 C12 C3 C9 H2 150.000 20.0 6 +J2O const_1 C25 C12 C3 C9 180.000 0.0 1 +J2O const_2 C3 C17 C4 C10 0.000 0.0 1 +J2O const_3 O1 C10 C4 C17 180.000 0.0 1 +J2O const_4 O1 C10 C25 C11 0.000 0.0 1 +J2O sp2_sp3_3 C12 C25 C11 N2 -90.000 20.0 6 +J2O const_5 C3 C12 C25 C11 180.000 0.0 1 +J2O sp2_sp2_2 N7 C13 N6 N2 180.000 5.0 2 +J2O sp2_sp2_3 N6 C13 N7 H9 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id @@ -238,14 +232,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J2O acedrg 290 "dictionary generator" -J2O acedrg_database 12 "data source" -J2O rdkit 2019.09.1 "Chemoinformatics tool" -J2O servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J2O servalcat 0.4.62 'optimization tool' +J2O acedrg 311 'dictionary generator' +J2O 'acedrg_database' 12 'data source' +J2O rdkit 2019.09.1 'Chemoinformatics tool' +J2O servalcat 0.4.93 'optimization tool' +J2O metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J52.cif b/j/J52.cif index 1e88573345..abff2b2b86 100644 --- a/j/J52.cif +++ b/j/J52.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J52 J52 dicyano-(oxidaniumylidynemethylnickelio)-(oxidanylidenemethylidene)iron NON-POLYMER 8 8 . data_comp_J52 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J52 FE FE FE FE 4.00 244.433 76.548 37.125 -J52 NI NI NI NI 2.00 242.563 74.680 36.970 -J52 C1 C1 C C -1 245.413 76.369 35.661 -J52 N1 N1 N NSP 0 246.083 76.244 34.614 -J52 C2 C2 C C -1 244.471 78.307 36.933 -J52 N2 N2 N NSP 0 244.494 79.549 36.790 -J52 C3 C3 C C -2 245.896 76.624 38.119 -J52 O3 O3 O O 0 247.045 76.701 38.941 -J52 C C C C -2 241.704 75.213 35.267 -J52 O O O O 0 241.091 75.595 34.052 +J52 FE FE FE FE 4.00 244.449 76.360 37.211 +J52 NI NI NI NI 2.00 242.414 74.792 37.062 +J52 C1 C1 C C -1 245.211 76.310 35.614 +J52 N1 N1 N NSP 0 245.748 76.275 34.486 +J52 C2 C2 C C -1 244.577 78.125 37.217 +J52 N2 N2 N NSP 0 244.667 79.372 37.221 +J52 C3 C3 C C -2 246.042 76.242 37.974 +J52 O3 O3 O O 0 247.139 76.161 38.501 +J52 C C C C -2 241.817 75.357 35.261 +J52 O O O O 0 241.449 75.704 34.151 loop_ _chem_comp_acedrg.comp_id @@ -55,14 +54,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J52 FE C1 SING n 1.77 0.03 1.77 0.03 -J52 FE C2 SING n 1.77 0.03 1.77 0.03 -J52 FE C3 DOUB n 1.77 0.03 1.77 0.03 -J52 NI C SING n 1.98 0.18 1.98 0.18 +J52 FE C1 SINGLE n 1.77 0.03 1.77 0.03 +J52 FE C2 SINGLE n 1.77 0.03 1.77 0.03 +J52 FE C3 SINGLE n 1.77 0.03 1.77 0.03 +J52 NI C SINGLE n 1.98 0.18 1.98 0.18 J52 C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 J52 C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 -J52 C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 -J52 C O DOUBLE n 1.414 0.0200 1.414 0.0200 +J52 C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 +J52 C O DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -84,14 +83,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J52 acedrg 290 "dictionary generator" -J52 acedrg_database 12 "data source" -J52 rdkit 2019.09.1 "Chemoinformatics tool" -J52 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J52 servalcat 0.4.62 'optimization tool' +J52 acedrg 311 'dictionary generator' +J52 'acedrg_database' 12 'data source' +J52 rdkit 2019.09.1 'Chemoinformatics tool' +J52 servalcat 0.4.93 'optimization tool' +J52 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J70.cif b/j/J70.cif new file mode 100644 index 0000000000..3ec9627b74 --- /dev/null +++ b/j/J70.cif @@ -0,0 +1,518 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +J70 J70 Pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) NON-POLYMER 58 34 . + +data_comp_J70 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +J70 PT1 PT1 PT PT 0.00 -13.840 0.564 -8.494 +J70 N20 N20 N NR16 0 -8.364 2.335 2.803 +J70 C19 C19 C CR6 0 -8.318 1.087 2.233 +J70 O28 O28 O O 0 -8.287 0.109 2.972 +J70 C18 C18 C CR66 0 -8.306 0.957 0.756 +J70 C12 C12 C C 0 -8.341 2.116 -0.039 +J70 C11 C11 C C 0 -8.330 2.007 -1.448 +J70 C10 C10 C CR66 0 -8.365 3.172 -2.237 +J70 C9 C9 C CR16 0 -8.413 4.416 -1.612 +J70 C14 C14 C CR16 0 -8.423 4.518 -0.224 +J70 C13 C13 C CR66 0 -8.388 3.383 0.569 +J70 C21 C21 C CR6 0 -8.400 3.480 2.049 +J70 O27 O27 O O 0 -8.442 4.560 2.628 +J70 C22 C22 C CR6 0 -8.353 3.075 -3.713 +J70 O25 O25 O O 0 -8.405 4.073 -4.425 +J70 N23 N23 N NR6 0 -8.275 1.791 -4.282 +J70 C24 C24 C CR6 0 -8.273 0.606 -3.523 +J70 O26 O26 O O 0 -8.261 -0.488 -4.078 +J70 C15 C15 C CR66 0 -8.284 0.736 -2.049 +J70 C16 C16 C CR16 0 -8.249 -0.398 -1.241 +J70 C17 C17 C CR16 0 -8.260 -0.287 0.146 +J70 C35 C35 C CH2 0 -8.217 1.669 -5.763 +J70 C29 C29 C CR6 0 -9.555 1.389 -6.401 +J70 C30 C30 C CR16 0 -9.796 0.229 -7.121 +J70 C31 C31 C CR16 0 -11.040 0.028 -7.688 +J70 N32 N32 N NRD6 1 -12.049 0.894 -7.589 +J70 C33 C33 C CR16 0 -11.810 2.007 -6.896 +J70 C34 C34 C CR16 0 -10.598 2.294 -6.298 +J70 N3 N3 N N31 1 -15.605 0.220 -9.397 +J70 C2 C2 C CH2 0 -16.258 1.537 -9.514 +J70 C6 C6 C CH2 0 -15.247 2.554 -9.989 +J70 N4 N4 N N32 1 -14.034 2.473 -9.163 +J70 C5 C5 C CH2 0 -16.263 -0.806 -8.569 +J70 C1 C1 C CH2 0 -15.268 -1.888 -8.222 +J70 N7 N7 N N32 1 -14.031 -1.293 -7.693 +J70 H73 H73 H H 0 -8.372 2.402 3.680 +J70 H49 H49 H H 0 -8.436 5.202 -2.132 +J70 H50 H50 H H 0 -8.455 5.371 0.176 +J70 H71 H71 H H 0 -8.218 -1.254 -1.635 +J70 H72 H72 H H 0 -8.236 -1.069 0.674 +J70 H59 H59 H H 0 -7.842 2.486 -6.151 +J70 H58 H58 H H 0 -7.582 0.962 -6.007 +J70 H54 H54 H H 0 -9.120 -0.416 -7.223 +J70 H55 H55 H H 0 -11.188 -0.768 -8.172 +J70 H56 H56 H H 0 -12.508 2.634 -6.812 +J70 H57 H57 H H 0 -10.485 3.096 -5.821 +J70 H40 H40 H H 0 -15.490 -0.126 -10.257 +J70 H39 H39 H H 0 -17.003 1.482 -10.145 +J70 H38 H38 H H 0 -16.611 1.819 -8.643 +J70 H45 H45 H H 0 -15.630 3.457 -9.925 +J70 H46 H46 H H 0 -15.018 2.381 -10.929 +J70 H42 H42 H H 0 -13.334 2.770 -9.607 +J70 H41 H41 H H 0 -14.135 2.998 -8.463 +J70 H43 H43 H H 0 -17.019 -1.190 -9.058 +J70 H44 H44 H H 0 -16.603 -0.407 -7.740 +J70 H36 H36 H H 0 -15.059 -2.416 -9.025 +J70 H37 H37 H H 0 -15.654 -2.492 -7.550 +J70 H48 H48 H H 0 -14.102 -1.159 -6.825 +J70 H47 H47 H H 0 -13.340 -1.815 -7.850 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +J70 N20 N[6](C[6]C[6,6a]O)2(H){3|C<3>} +J70 C19 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]H)(O){1|H<1>,1|O<1>,3|C<3>} +J70 O28 O(C[6]C[6,6a]N[6]) +J70 C18 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){2|H<1>,4|C<3>} +J70 C12 C[6,6a,6a](C[6,6a,6a]C[6,6a]2)(C[6,6a]C[6a]C[6])2{1|N<3>,2|H<1>,2|O<1>,4|C<3>} +J70 C11 C[6,6a,6a](C[6,6a,6a]C[6,6a]2)(C[6,6a]C[6a]C[6])2{1|N<3>,2|H<1>,2|O<1>,4|C<3>} +J70 C10 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +J70 C9 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +J70 C14 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +J70 C13 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){2|H<1>,4|C<3>} +J70 C21 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]H)(O){1|H<1>,1|O<1>,3|C<3>} +J70 O27 O(C[6]C[6,6a]N[6]) +J70 C22 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +J70 O25 O(C[6]C[6,6a]N[6]) +J70 N23 N[6](C[6]C[6,6a]O)2(CC[6a]HH){3|C<3>} +J70 C24 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +J70 O26 O(C[6]C[6,6a]N[6]) +J70 C15 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +J70 C16 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +J70 C17 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +J70 C35 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +J70 C29 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|N<2>,2|H<1>} +J70 C30 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J70 C31 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +J70 N32 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +J70 C33 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +J70 C34 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +J70 N3 N(CCHH)2(H) +J70 C2 C(CHHN)(NCH)(H)2 +J70 C6 C(CHHN)(NHH)(H)2 +J70 N4 N(CCHH)(H)2 +J70 C5 C(CHHN)(NCH)(H)2 +J70 C1 C(CHHN)(NHH)(H)2 +J70 N7 N(CCHH)(H)2 +J70 H73 H(N[6]C[6]2) +J70 H49 H(C[6a]C[6,6a]C[6a]) +J70 H50 H(C[6a]C[6,6a]C[6a]) +J70 H71 H(C[6a]C[6,6a]C[6a]) +J70 H72 H(C[6a]C[6,6a]C[6a]) +J70 H59 H(CC[6a]N[6]H) +J70 H58 H(CC[6a]N[6]H) +J70 H54 H(C[6a]C[6a]2) +J70 H55 H(C[6a]C[6a]N[6a]) +J70 H56 H(C[6a]C[6a]N[6a]) +J70 H57 H(C[6a]C[6a]2) +J70 H40 H(NCC) +J70 H39 H(CCHN) +J70 H38 H(CCHN) +J70 H45 H(CCHN) +J70 H46 H(CCHN) +J70 H42 H(NCH) +J70 H41 H(NCH) +J70 H43 H(CCHN) +J70 H44 H(CCHN) +J70 H36 H(CCHN) +J70 H37 H(CCHN) +J70 H48 H(NCH) +J70 H47 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +J70 N3 PT1 SINGLE n 2.02 0.03 2.02 0.03 +J70 N4 PT1 SINGLE n 2.02 0.03 2.02 0.03 +J70 PT1 N7 SINGLE n 2.02 0.03 2.02 0.03 +J70 PT1 N32 SINGLE n 2.02 0.03 2.02 0.03 +J70 C2 C6 SINGLE n 1.507 0.0200 1.507 0.0200 +J70 N3 C2 SINGLE n 1.470 0.0113 1.470 0.0113 +J70 C6 N4 SINGLE n 1.467 0.0200 1.467 0.0200 +J70 N3 C5 SINGLE n 1.470 0.0113 1.470 0.0113 +J70 C5 C1 SINGLE n 1.507 0.0200 1.507 0.0200 +J70 C1 N7 SINGLE n 1.467 0.0200 1.467 0.0200 +J70 C31 N32 SINGLE y 1.332 0.0156 1.332 0.0156 +J70 C30 C31 DOUBLE y 1.382 0.0100 1.382 0.0100 +J70 N32 C33 DOUBLE y 1.332 0.0156 1.332 0.0156 +J70 C29 C30 SINGLE y 1.385 0.0100 1.385 0.0100 +J70 C33 C34 SINGLE y 1.382 0.0100 1.382 0.0100 +J70 C29 C34 DOUBLE y 1.385 0.0100 1.385 0.0100 +J70 C35 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +J70 N23 C35 SINGLE n 1.476 0.0100 1.476 0.0100 +J70 C22 O25 DOUBLE n 1.220 0.0136 1.220 0.0136 +J70 C22 N23 SINGLE n 1.398 0.0100 1.398 0.0100 +J70 N23 C24 SINGLE n 1.398 0.0100 1.398 0.0100 +J70 C24 O26 DOUBLE n 1.220 0.0136 1.220 0.0136 +J70 C10 C22 SINGLE n 1.474 0.0100 1.474 0.0100 +J70 C24 C15 SINGLE n 1.474 0.0100 1.474 0.0100 +J70 C10 C9 DOUBLE y 1.381 0.0200 1.381 0.0200 +J70 C11 C10 SINGLE y 1.407 0.0199 1.407 0.0199 +J70 C11 C15 DOUBLE y 1.407 0.0199 1.407 0.0199 +J70 C15 C16 SINGLE y 1.381 0.0200 1.381 0.0200 +J70 C9 C14 SINGLE y 1.393 0.0200 1.393 0.0200 +J70 C12 C11 SINGLE y 1.412 0.0131 1.412 0.0131 +J70 C16 C17 DOUBLE y 1.393 0.0200 1.393 0.0200 +J70 C14 C13 DOUBLE y 1.379 0.0200 1.379 0.0200 +J70 C12 C13 SINGLE y 1.408 0.0191 1.408 0.0191 +J70 C18 C12 DOUBLE y 1.408 0.0191 1.408 0.0191 +J70 C18 C17 SINGLE y 1.379 0.0200 1.379 0.0200 +J70 C13 C21 SINGLE n 1.476 0.0116 1.476 0.0116 +J70 C19 C18 SINGLE n 1.476 0.0116 1.476 0.0116 +J70 C21 O27 DOUBLE n 1.224 0.0100 1.224 0.0100 +J70 N20 C21 SINGLE n 1.366 0.0170 1.366 0.0170 +J70 N20 C19 SINGLE n 1.366 0.0170 1.366 0.0170 +J70 C19 O28 DOUBLE n 1.224 0.0100 1.224 0.0100 +J70 N20 H73 SINGLE n 1.013 0.0120 0.878 0.0200 +J70 C9 H49 SINGLE n 1.085 0.0150 0.943 0.0100 +J70 C14 H50 SINGLE n 1.085 0.0150 0.943 0.0100 +J70 C16 H71 SINGLE n 1.085 0.0150 0.943 0.0100 +J70 C17 H72 SINGLE n 1.085 0.0150 0.943 0.0100 +J70 C35 H59 SINGLE n 1.092 0.0100 0.980 0.0129 +J70 C35 H58 SINGLE n 1.092 0.0100 0.980 0.0129 +J70 C30 H54 SINGLE n 1.085 0.0150 0.940 0.0102 +J70 C31 H55 SINGLE n 1.085 0.0150 0.943 0.0157 +J70 C33 H56 SINGLE n 1.085 0.0150 0.943 0.0157 +J70 C34 H57 SINGLE n 1.085 0.0150 0.940 0.0102 +J70 N3 H40 SINGLE n 1.018 0.0520 0.927 0.0200 +J70 C2 H39 SINGLE n 1.092 0.0100 0.979 0.0178 +J70 C2 H38 SINGLE n 1.092 0.0100 0.979 0.0178 +J70 C6 H45 SINGLE n 1.092 0.0100 0.983 0.0200 +J70 C6 H46 SINGLE n 1.092 0.0100 0.983 0.0200 +J70 N4 H42 SINGLE n 1.018 0.0520 0.881 0.0200 +J70 N4 H41 SINGLE n 1.018 0.0520 0.881 0.0200 +J70 C5 H43 SINGLE n 1.092 0.0100 0.979 0.0178 +J70 C5 H44 SINGLE n 1.092 0.0100 0.979 0.0178 +J70 C1 H36 SINGLE n 1.092 0.0100 0.983 0.0200 +J70 C1 H37 SINGLE n 1.092 0.0100 0.983 0.0200 +J70 N7 H48 SINGLE n 1.018 0.0520 0.881 0.0200 +J70 N7 H47 SINGLE n 1.018 0.0520 0.881 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +J70 PT1 N3 C2 109.47 5.0 +J70 PT1 N3 C5 109.47 5.0 +J70 PT1 N3 H40 109.47 5.0 +J70 PT1 N4 C6 109.47 5.0 +J70 PT1 N4 H42 109.47 5.0 +J70 PT1 N4 H41 109.47 5.0 +J70 PT1 N7 C1 109.47 5.0 +J70 PT1 N7 H48 109.47 5.0 +J70 PT1 N7 H47 109.47 5.0 +J70 PT1 N32 C31 121.6160 5.0 +J70 PT1 N32 C33 121.6160 5.0 +J70 C21 N20 C19 120.836 3.00 +J70 C21 N20 H73 119.582 2.85 +J70 C19 N20 H73 119.582 2.85 +J70 C18 C19 N20 119.331 3.00 +J70 C18 C19 O28 121.365 1.50 +J70 N20 C19 O28 119.305 1.61 +J70 C12 C18 C17 119.961 1.50 +J70 C12 C18 C19 119.888 1.50 +J70 C17 C18 C19 120.152 1.50 +J70 C11 C12 C13 119.520 1.50 +J70 C11 C12 C18 119.520 1.50 +J70 C13 C12 C18 120.727 1.80 +J70 C10 C11 C15 120.469 1.80 +J70 C10 C11 C12 119.520 1.50 +J70 C15 C11 C12 119.520 1.50 +J70 C22 C10 C9 119.909 1.50 +J70 C22 C10 C11 120.130 1.50 +J70 C9 C10 C11 119.961 1.50 +J70 C10 C9 C14 120.519 1.50 +J70 C10 C9 H49 119.742 1.50 +J70 C14 C9 H49 119.739 1.50 +J70 C9 C14 C13 120.519 1.50 +J70 C9 C14 H50 119.739 1.50 +J70 C13 C14 H50 119.742 1.50 +J70 C14 C13 C12 119.961 1.50 +J70 C14 C13 C21 120.152 1.50 +J70 C12 C13 C21 119.888 1.50 +J70 C13 C21 O27 121.365 1.50 +J70 C13 C21 N20 119.331 3.00 +J70 O27 C21 N20 119.305 1.61 +J70 O25 C22 N23 120.006 1.50 +J70 O25 C22 C10 122.602 1.50 +J70 N23 C22 C10 117.392 1.50 +J70 C35 N23 C22 117.756 1.50 +J70 C35 N23 C24 117.756 1.50 +J70 C22 N23 C24 124.487 1.50 +J70 N23 C24 O26 120.006 1.50 +J70 N23 C24 C15 117.392 1.50 +J70 O26 C24 C15 122.602 1.50 +J70 C24 C15 C11 120.130 1.50 +J70 C24 C15 C16 119.909 1.50 +J70 C11 C15 C16 119.961 1.50 +J70 C15 C16 C17 120.519 1.50 +J70 C15 C16 H71 119.742 1.50 +J70 C17 C16 H71 119.739 1.50 +J70 C16 C17 C18 120.519 1.50 +J70 C16 C17 H72 119.739 1.50 +J70 C18 C17 H72 119.742 1.50 +J70 C29 C35 N23 112.704 2.49 +J70 C29 C35 H59 109.210 1.50 +J70 C29 C35 H58 109.210 1.50 +J70 N23 C35 H59 109.059 1.50 +J70 N23 C35 H58 109.059 1.50 +J70 H59 C35 H58 107.874 3.00 +J70 C30 C29 C34 117.382 1.50 +J70 C30 C29 C35 121.309 2.39 +J70 C34 C29 C35 121.309 2.39 +J70 C31 C30 C29 119.299 1.50 +J70 C31 C30 H54 120.318 1.50 +J70 C29 C30 H54 120.383 1.50 +J70 N32 C31 C30 123.626 1.50 +J70 N32 C31 H55 118.018 1.50 +J70 C30 C31 H55 118.356 1.50 +J70 C31 N32 C33 116.768 2.24 +J70 N32 C33 C34 123.626 1.50 +J70 N32 C33 H56 118.018 1.50 +J70 C34 C33 H56 118.356 1.50 +J70 C33 C34 C29 119.299 1.50 +J70 C33 C34 H57 120.318 1.50 +J70 C29 C34 H57 120.383 1.50 +J70 C2 N3 C5 113.957 2.11 +J70 C2 N3 H40 108.825 3.00 +J70 C5 N3 H40 108.825 3.00 +J70 C6 C2 N3 111.808 3.00 +J70 C6 C2 H39 108.842 3.00 +J70 C6 C2 H38 108.842 3.00 +J70 N3 C2 H39 109.389 1.62 +J70 N3 C2 H38 109.389 1.62 +J70 H39 C2 H38 107.969 1.50 +J70 C2 C6 N4 110.579 3.00 +J70 C2 C6 H45 109.610 1.50 +J70 C2 C6 H46 109.610 1.50 +J70 N4 C6 H45 109.017 2.84 +J70 N4 C6 H46 109.017 2.84 +J70 H45 C6 H46 107.773 2.83 +J70 C6 N4 H42 110.354 3.00 +J70 C6 N4 H41 110.354 3.00 +J70 H42 N4 H41 108.079 3.00 +J70 N3 C5 C1 111.808 3.00 +J70 N3 C5 H43 109.389 1.62 +J70 N3 C5 H44 109.389 1.62 +J70 C1 C5 H43 108.842 3.00 +J70 C1 C5 H44 108.842 3.00 +J70 H43 C5 H44 107.969 1.50 +J70 C5 C1 N7 110.579 3.00 +J70 C5 C1 H36 109.610 1.50 +J70 C5 C1 H37 109.610 1.50 +J70 N7 C1 H36 109.017 2.84 +J70 N7 C1 H37 109.017 2.84 +J70 H36 C1 H37 107.773 2.83 +J70 C1 N7 H48 110.354 3.00 +J70 C1 N7 H47 110.354 3.00 +J70 H48 N7 H47 108.079 3.00 +J70 N3 PT1 N7 90.01 6.28 +J70 N3 PT1 N4 90.01 6.28 +J70 N3 PT1 N32 180.0 5.03 +J70 N7 PT1 N4 180.0 5.03 +J70 N7 PT1 N32 90.01 6.28 +J70 N4 PT1 N32 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +J70 sp2_sp2_1 O28 C19 N20 C21 180.000 5.0 1 +J70 sp2_sp2_2 O27 C21 N20 C19 180.000 5.0 1 +J70 sp2_sp2_3 O25 C22 N23 C35 0.000 5.0 1 +J70 sp2_sp2_4 O26 C24 N23 C35 0.000 5.0 1 +J70 sp2_sp3_1 C22 N23 C35 C29 -90.000 20.0 6 +J70 sp2_sp2_5 C11 C15 C24 O26 180.000 5.0 1 +J70 const_0 C24 C15 C16 C17 180.000 0.0 1 +J70 const_1 C15 C16 C17 C18 0.000 0.0 1 +J70 sp2_sp2_6 C12 C18 C19 O28 180.000 5.0 1 +J70 sp2_sp3_2 C30 C29 C35 N23 -90.000 20.0 6 +J70 const_2 C35 C29 C30 C31 180.000 0.0 1 +J70 const_3 C35 C29 C34 C33 180.000 0.0 1 +J70 const_4 C29 C30 C31 N32 0.000 0.0 1 +J70 const_5 C30 C31 N32 C33 0.000 0.0 1 +J70 const_6 C34 C33 N32 C31 0.000 0.0 1 +J70 const_7 N32 C33 C34 C29 0.000 0.0 1 +J70 sp3_sp3_1 C6 C2 N3 C5 -60.000 10.0 3 +J70 sp3_sp3_2 C1 C5 N3 C2 180.000 10.0 3 +J70 sp3_sp3_3 N3 C2 C6 N4 180.000 10.0 3 +J70 sp3_sp3_4 C2 C6 N4 H42 180.000 10.0 3 +J70 sp3_sp3_5 N7 C1 C5 N3 180.000 10.0 3 +J70 sp3_sp3_6 C5 C1 N7 H48 180.000 10.0 3 +J70 const_8 C16 C17 C18 C12 0.000 0.0 1 +J70 const_9 C11 C12 C18 C17 0.000 0.0 1 +J70 const_10 C10 C11 C12 C13 0.000 0.0 1 +J70 const_11 C11 C12 C13 C14 0.000 0.0 1 +J70 const_12 C10 C11 C15 C24 0.000 0.0 1 +J70 const_13 C22 C10 C11 C15 0.000 0.0 1 +J70 sp2_sp2_7 C9 C10 C22 O25 0.000 5.0 1 +J70 const_14 C22 C10 C9 C14 180.000 0.0 1 +J70 const_15 C13 C14 C9 C10 0.000 0.0 1 +J70 const_16 C12 C13 C14 C9 0.000 0.0 1 +J70 sp2_sp2_8 C14 C13 C21 O27 0.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +J70 chir_1 N3 C2 C5 H40 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +J70 plan-10 PT1 0.060 +J70 plan-10 N32 0.060 +J70 plan-10 C31 0.060 +J70 plan-10 C33 0.060 +J70 plan-1 C10 0.020 +J70 plan-1 C11 0.020 +J70 plan-1 C12 0.020 +J70 plan-1 C13 0.020 +J70 plan-1 C15 0.020 +J70 plan-1 C16 0.020 +J70 plan-1 C17 0.020 +J70 plan-1 C18 0.020 +J70 plan-1 C19 0.020 +J70 plan-1 C24 0.020 +J70 plan-1 H71 0.020 +J70 plan-1 H72 0.020 +J70 plan-2 C29 0.020 +J70 plan-2 C30 0.020 +J70 plan-2 C31 0.020 +J70 plan-2 C33 0.020 +J70 plan-2 C34 0.020 +J70 plan-2 C35 0.020 +J70 plan-2 H54 0.020 +J70 plan-2 H55 0.020 +J70 plan-2 H56 0.020 +J70 plan-2 H57 0.020 +J70 plan-2 N32 0.020 +J70 plan-3 C10 0.020 +J70 plan-3 C11 0.020 +J70 plan-3 C12 0.020 +J70 plan-3 C13 0.020 +J70 plan-3 C14 0.020 +J70 plan-3 C15 0.020 +J70 plan-3 C18 0.020 +J70 plan-3 C21 0.020 +J70 plan-3 C22 0.020 +J70 plan-3 C9 0.020 +J70 plan-3 H49 0.020 +J70 plan-3 H50 0.020 +J70 plan-4 C19 0.020 +J70 plan-4 C21 0.020 +J70 plan-4 H73 0.020 +J70 plan-4 N20 0.020 +J70 plan-5 C18 0.020 +J70 plan-5 C19 0.020 +J70 plan-5 N20 0.020 +J70 plan-5 O28 0.020 +J70 plan-6 C13 0.020 +J70 plan-6 C21 0.020 +J70 plan-6 N20 0.020 +J70 plan-6 O27 0.020 +J70 plan-7 C10 0.020 +J70 plan-7 C22 0.020 +J70 plan-7 N23 0.020 +J70 plan-7 O25 0.020 +J70 plan-8 C22 0.020 +J70 plan-8 C24 0.020 +J70 plan-8 C35 0.020 +J70 plan-8 N23 0.020 +J70 plan-9 C15 0.020 +J70 plan-9 C24 0.020 +J70 plan-9 N23 0.020 +J70 plan-9 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +J70 ring-1 N20 NO +J70 ring-1 C19 NO +J70 ring-1 C18 NO +J70 ring-1 C12 NO +J70 ring-1 C13 NO +J70 ring-1 C21 NO +J70 ring-2 C11 NO +J70 ring-2 C10 NO +J70 ring-2 C22 NO +J70 ring-2 N23 NO +J70 ring-2 C24 NO +J70 ring-2 C15 NO +J70 ring-3 C18 YES +J70 ring-3 C12 YES +J70 ring-3 C11 YES +J70 ring-3 C15 YES +J70 ring-3 C16 YES +J70 ring-3 C17 YES +J70 ring-4 C29 YES +J70 ring-4 C30 YES +J70 ring-4 C31 YES +J70 ring-4 N32 YES +J70 ring-4 C33 YES +J70 ring-4 C34 YES +J70 ring-5 C12 YES +J70 ring-5 C11 YES +J70 ring-5 C10 YES +J70 ring-5 C9 YES +J70 ring-5 C14 YES +J70 ring-5 C13 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +J70 acedrg 311 'dictionary generator' +J70 'acedrg_database' 12 'data source' +J70 rdkit 2019.09.1 'Chemoinformatics tool' +J70 servalcat 0.4.93 'optimization tool' +J70 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J7N.cif b/j/J7N.cif index 0717d3fb43..a839491c5c 100644 --- a/j/J7N.cif +++ b/j/J7N.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J7N J7N 2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane NON-POLYMER 8 5 . data_comp_J7N - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J7N MO1 MO1 MO MO 5.00 47.479 28.427 18.604 -J7N MO2 MO2 MO MO 6.00 46.762 30.908 19.925 -J7N O1 O1 O O -1 48.055 27.493 16.980 -J7N O3 O3 O O -2 45.870 29.964 18.901 -J7N O4 O4 O O -1 47.810 31.847 18.755 -J7N O5 O5 O O -1 46.133 30.387 21.562 -J7N O2 O2 O O -2 48.191 29.821 20.213 -J7N H1 H1 H H 0 47.359 27.236 16.533 -J7N H2 H2 H H 0 47.306 32.288 18.206 -J7N H3 H3 H H 0 45.267 30.390 21.553 +J7N MO1 MO1 MO MO 5.00 47.412 28.348 19.091 +J7N MO2 MO2 MO MO 6.00 46.824 30.899 19.976 +J7N O1 O1 O O -1 46.484 27.122 17.853 +J7N O3 O3 O O -2 45.954 29.826 18.906 +J7N O4 O4 O O -1 47.293 32.376 19.163 +J7N O5 O5 O O -1 45.922 31.217 21.442 +J7N O2 O2 O O -2 48.201 29.867 20.279 +J7N H1 H1 H H 0 45.631 27.271 17.885 +J7N H2 H2 H H 0 46.584 32.810 18.920 +J7N H3 H3 H H 0 45.074 31.184 21.272 loop_ _chem_comp_acedrg.comp_id @@ -55,13 +54,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J7N O1 MO1 SING n 1.96 0.23 1.96 0.23 -J7N MO1 O3 SING n 1.96 0.23 1.96 0.23 -J7N MO1 O2 SING n 1.96 0.23 1.96 0.23 -J7N O3 MO2 SING n 1.66 0.03 1.66 0.03 -J7N O4 MO2 SING n 1.83 0.04 1.83 0.04 -J7N MO2 O2 SING n 1.83 0.04 1.83 0.04 -J7N MO2 O5 SING n 1.83 0.04 1.83 0.04 +J7N O1 MO1 SINGLE n 1.96 0.23 1.96 0.23 +J7N MO1 O3 SINGLE n 1.96 0.23 1.96 0.23 +J7N MO1 O2 SINGLE n 1.96 0.23 1.96 0.23 +J7N O3 MO2 SINGLE n 1.75 0.03 1.75 0.03 +J7N O4 MO2 SINGLE n 1.75 0.03 1.75 0.03 +J7N MO2 O2 SINGLE n 1.75 0.03 1.75 0.03 +J7N MO2 O5 SINGLE n 1.75 0.03 1.75 0.03 J7N O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 J7N O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 J7N O5 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -73,32 +72,28 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J7N MO1 O1 H1 109.47 5.0 -J7N MO2 O4 H2 109.47 5.0 -J7N MO2 O5 H3 109.47 5.0 -J7N O1 MO1 O3 130.264 5.0 -J7N O1 MO1 O2 142.796 5.0 -J7N O3 MO1 O2 65.86 5.0 -J7N O3 MO2 O4 101.548 2.503 -J7N O3 MO2 O2 101.548 2.503 -J7N O3 MO2 O5 101.548 2.503 -J7N O4 MO2 O2 87.624 5.078 -J7N O4 MO2 O5 155.582 3.277 -J7N O2 MO2 O5 87.624 5.078 +J7N MO1 O1 H1 109.47 5.0 +J7N MO1 O3 MO2 109.47 5.0 +J7N MO1 O2 MO2 109.47 5.0 +J7N MO2 O4 H2 109.47 5.0 +J7N MO2 O5 H3 109.47 5.0 +J7N O1 MO1 O3 90.0 5.0 +J7N O1 MO1 O2 180.0 5.0 +J7N O3 MO1 O2 90.0 5.0 +J7N O3 MO2 O4 109.39 4.19 +J7N O3 MO2 O2 109.39 4.19 +J7N O3 MO2 O5 109.39 4.19 +J7N O4 MO2 O2 109.39 4.19 +J7N O4 MO2 O5 109.39 4.19 +J7N O2 MO2 O5 109.39 4.19 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J7N acedrg 290 "dictionary generator" -J7N acedrg_database 12 "data source" -J7N rdkit 2019.09.1 "Chemoinformatics tool" -J7N servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J7N servalcat 0.4.62 'optimization tool' +J7N acedrg 311 'dictionary generator' +J7N 'acedrg_database' 12 'data source' +J7N rdkit 2019.09.1 'Chemoinformatics tool' +J7N servalcat 0.4.93 'optimization tool' +J7N metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J7Q.cif b/j/J7Q.cif index 4e05796c30..c6f5997f2b 100644 --- a/j/J7Q.cif +++ b/j/J7Q.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J7Q J7Q . NON-POLYMER 27 26 . data_comp_J7Q - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J7Q MO1 MO1 MO MO 12.00 50.250 35.060 24.371 -J7Q MO2 MO2 MO MO 10.00 50.158 32.193 22.467 -J7Q MO3 MO3 MO MO 8.00 44.725 32.577 22.601 -J7Q MO4 MO4 MO MO 12.00 47.769 37.203 24.549 -J7Q MO5 MO5 MO MO 12.00 45.036 35.388 24.295 -J7Q MO6 MO6 MO MO 3.00 46.699 33.305 22.010 -J7Q MO7 MO7 MO MO 8.00 47.517 33.479 25.115 -J7Q O11 O11 O O -2 51.175 36.091 23.385 -J7Q O12 O12 O O -2 50.624 35.974 25.754 -J7Q O13 O13 O O -2 51.578 34.233 25.037 -J7Q O14 O14 O O -2 49.025 34.256 25.233 -J7Q O15 O15 O O -2 48.978 36.132 24.018 -J7Q O21 O21 O O -2 49.458 30.550 22.064 -J7Q O22 O22 O O -2 49.267 32.835 21.004 -J7Q O23 O23 O O -2 50.343 31.596 24.188 -J7Q O24 O24 O O -2 51.708 32.055 21.889 -J7Q O25 O25 O O -2 50.152 33.901 23.131 -J7Q O31 O31 O O -2 43.153 32.091 22.171 -J7Q O33 O33 O O -2 45.233 32.896 20.862 -J7Q O34 O34 O O -2 44.597 31.886 24.303 -J7Q O35 O35 O O -2 47.500 32.542 23.697 -J7Q O41 O41 O O -2 47.776 37.946 23.021 -J7Q O42 O42 O O -2 48.996 38.352 24.801 -J7Q O43 O43 O O -2 46.763 38.536 24.866 -J7Q O44 O44 O O -2 47.727 36.823 26.206 -J7Q O45 O45 O O -2 46.454 36.277 23.995 -J7Q O51 O51 O O -2 44.667 36.458 25.564 -J7Q O52 O52 O O -2 43.631 34.691 24.951 -J7Q O53 O53 O O -2 44.268 36.380 23.148 -J7Q O54 O54 O O -2 46.121 34.446 25.205 -J7Q O55 O55 O O -2 45.019 34.173 23.107 -J7Q O61 O61 O O -1 47.285 35.107 21.321 -J7Q O71 O71 O O -2 47.433 32.404 26.429 -J7Q H1 H1 H H 0 46.593 35.619 21.225 +J7Q MO1 MO1 MO MO 12.00 49.979 35.004 24.571 +J7Q MO7 MO7 MO MO 8.00 47.444 33.594 25.104 +J7Q MO4 MO4 MO MO 12.00 47.772 37.035 24.367 +J7Q MO2 MO2 MO MO 10.00 50.137 32.397 22.790 +J7Q MO3 MO3 MO MO 8.00 43.530 34.446 21.426 +J7Q MO6 MO6 MO MO 3.00 47.090 35.017 22.328 +J7Q MO5 MO5 MO MO 12.00 45.211 35.461 24.443 +J7Q O11 O11 O O -1 51.083 36.090 23.870 +J7Q O12 O12 O O -1 50.412 35.905 25.946 +J7Q O13 O13 O O -1 51.422 34.397 25.236 +J7Q O14 O14 O O -2 48.915 34.329 25.717 +J7Q O15 O15 O O -2 48.907 35.972 23.663 +J7Q O21 O21 O O -1 49.180 30.873 22.455 +J7Q O22 O22 O O -1 49.529 32.907 21.142 +J7Q O23 O23 O O -1 50.007 31.875 24.536 +J7Q O24 O24 O O -1 51.681 31.909 22.425 +J7Q O25 O25 O O -2 50.388 34.208 23.118 +J7Q O31 O31 O O -1 42.885 36.180 20.785 +J7Q O33 O33 O O -1 45.153 35.383 21.040 +J7Q O34 O34 O O -1 42.124 34.898 22.740 +J7Q O35 O35 O O -2 47.545 33.320 23.375 +J7Q O41 O41 O O -1 47.866 37.670 22.794 +J7Q O42 O42 O O -1 49.008 38.183 24.580 +J7Q O43 O43 O O -1 46.875 38.473 24.501 +J7Q O44 O44 O O -1 47.699 37.037 26.067 +J7Q O45 O45 O O -2 46.517 36.167 23.600 +J7Q O51 O51 O O -1 44.826 36.626 25.620 +J7Q O52 O52 O O -1 43.766 35.100 25.262 +J7Q O53 O53 O O -1 44.360 36.688 23.631 +J7Q O54 O54 O O -2 46.057 34.555 25.611 +J7Q O55 O55 O O -2 44.739 34.103 23.528 +J7Q O61 O61 O O -1 48.165 35.550 20.656 +J7Q O71 O71 O O -1 47.285 32.027 25.868 +J7Q H1 H1 H H 0 47.636 35.904 20.069 loop_ _chem_comp_acedrg.comp_id @@ -98,39 +97,39 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J7Q O11 MO1 SING n 1.7 0.02 1.7 0.02 -J7Q O12 MO1 SING n 1.7 0.02 1.7 0.02 -J7Q O13 MO1 SING n 1.7 0.02 1.7 0.02 -J7Q O14 MO1 SING n 1.7 0.02 1.7 0.02 -J7Q O14 MO7 SING n 1.7 0.02 1.7 0.02 -J7Q O15 MO1 SING n 1.7 0.02 1.7 0.02 -J7Q O15 MO4 SING n 1.7 0.02 1.7 0.02 -J7Q O21 MO2 SING n 1.83 0.04 1.83 0.04 -J7Q O22 MO2 SING n 1.83 0.04 1.83 0.04 -J7Q O23 MO2 SING n 1.83 0.04 1.83 0.04 -J7Q O24 MO2 SING n 1.66 0.03 1.66 0.03 -J7Q O25 MO1 SING n 1.7 0.02 1.7 0.02 -J7Q O25 MO2 SING n 1.83 0.04 1.83 0.04 -J7Q O31 MO3 SING n 1.7 0.02 1.7 0.02 -J7Q O33 MO3 SING n 1.84 0.1 1.84 0.1 -J7Q O34 MO3 SING n 1.84 0.1 1.84 0.1 -J7Q O35 MO6 SING n 1.96 0.23 1.96 0.23 -J7Q O35 MO7 SING n 1.7 0.02 1.7 0.02 -J7Q O41 MO4 SING n 1.7 0.02 1.7 0.02 -J7Q O42 MO4 SING n 1.7 0.02 1.7 0.02 -J7Q O43 MO4 SING n 1.7 0.02 1.7 0.02 -J7Q O44 MO4 SING n 1.7 0.02 1.7 0.02 -J7Q O45 MO4 SING n 1.7 0.02 1.7 0.02 -J7Q O45 MO5 SING n 1.7 0.02 1.7 0.02 -J7Q O51 MO5 SING n 1.7 0.02 1.7 0.02 -J7Q O52 MO5 SING n 1.7 0.02 1.7 0.02 -J7Q O53 MO5 SING n 1.7 0.02 1.7 0.02 -J7Q O54 MO5 SING n 1.7 0.02 1.7 0.02 -J7Q O54 MO7 SING n 1.7 0.02 1.7 0.02 -J7Q O55 MO3 SING n 1.7 0.02 1.7 0.02 -J7Q O55 MO5 SING n 1.7 0.02 1.7 0.02 -J7Q O61 MO6 SING n 1.96 0.23 1.96 0.23 -J7Q O71 MO7 SING n 1.7 0.02 1.7 0.02 +J7Q O11 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O14 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O14 MO7 SINGLE n 1.75 0.03 1.75 0.03 +J7Q O15 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O15 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O21 MO2 SINGLE n 1.83 0.04 1.83 0.04 +J7Q O22 MO2 SINGLE n 1.83 0.04 1.83 0.04 +J7Q O23 MO2 SINGLE n 1.83 0.04 1.83 0.04 +J7Q O24 MO2 SINGLE n 1.66 0.03 1.66 0.03 +J7Q O25 MO1 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O25 MO2 SINGLE n 1.83 0.04 1.83 0.04 +J7Q O31 MO3 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O33 MO3 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O34 MO3 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O35 MO6 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O35 MO7 SINGLE n 1.75 0.03 1.75 0.03 +J7Q O41 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O42 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O43 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O44 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O45 MO4 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O45 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O51 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O52 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O53 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O54 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O54 MO7 SINGLE n 1.75 0.03 1.75 0.03 +J7Q O55 MO3 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O55 MO5 SINGLE n 1.7 0.02 1.7 0.02 +J7Q O61 MO6 SINGLE n 1.96 0.23 1.96 0.23 +J7Q O71 MO7 SINGLE n 1.75 0.03 1.75 0.03 J7Q O61 H1 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ @@ -140,89 +139,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J7Q MO6 O61 H1 109.47 5.0 -J7Q O25 MO1 O13 89.154 11.031 -J7Q O25 MO1 O15 89.154 11.031 -J7Q O25 MO1 O11 89.154 11.031 -J7Q O25 MO1 O14 89.154 11.031 -J7Q O25 MO1 O12 159.701 8.564 -J7Q O13 MO1 O15 159.701 8.564 -J7Q O13 MO1 O11 89.154 11.031 -J7Q O13 MO1 O14 89.154 11.031 -J7Q O13 MO1 O12 89.154 11.031 -J7Q O15 MO1 O11 89.154 11.031 -J7Q O15 MO1 O14 89.154 11.031 -J7Q O15 MO1 O12 89.154 11.031 -J7Q O11 MO1 O14 159.701 8.564 -J7Q O11 MO1 O12 89.154 11.031 -J7Q O14 MO1 O12 89.154 11.031 -J7Q O21 MO2 O22 87.624 5.078 -J7Q O21 MO2 O23 87.624 5.078 -J7Q O21 MO2 O24 101.548 2.503 -J7Q O21 MO2 O25 155.582 3.277 -J7Q O22 MO2 O23 155.582 3.277 -J7Q O22 MO2 O24 101.548 2.503 -J7Q O22 MO2 O25 87.624 5.078 -J7Q O23 MO2 O24 101.548 2.503 -J7Q O23 MO2 O25 87.624 5.078 -J7Q O24 MO2 O25 101.548 2.503 -J7Q O31 MO3 O34 90.622 9.408 -J7Q O31 MO3 O33 90.622 9.408 -J7Q O31 MO3 O55 119.393 9.544 -J7Q O34 MO3 O33 159.6 10.119 -J7Q O34 MO3 O55 90.622 9.408 -J7Q O33 MO3 O55 90.622 9.408 -J7Q O15 MO4 O41 89.161 10.991 -J7Q O15 MO4 O45 89.161 10.991 -J7Q O15 MO4 O43 159.832 8.68 -J7Q O15 MO4 O44 89.161 10.991 -J7Q O15 MO4 O42 89.161 10.991 -J7Q O41 MO4 O45 89.161 10.991 -J7Q O41 MO4 O43 89.161 10.991 -J7Q O41 MO4 O44 159.832 8.68 -J7Q O41 MO4 O42 89.161 10.991 -J7Q O45 MO4 O43 89.161 10.991 -J7Q O45 MO4 O44 89.161 10.991 -J7Q O45 MO4 O42 159.832 8.68 -J7Q O43 MO4 O44 89.161 10.991 -J7Q O43 MO4 O42 89.161 10.991 -J7Q O44 MO4 O42 89.161 10.991 -J7Q O52 MO5 O55 89.152 11.005 -J7Q O52 MO5 O45 159.825 8.744 -J7Q O52 MO5 O51 89.152 11.005 -J7Q O52 MO5 O53 89.152 11.005 -J7Q O52 MO5 O54 89.152 11.005 -J7Q O55 MO5 O45 89.152 11.005 -J7Q O55 MO5 O51 159.755 8.577 -J7Q O55 MO5 O53 89.152 11.005 -J7Q O55 MO5 O54 89.152 11.005 -J7Q O45 MO5 O51 89.152 11.005 -J7Q O45 MO5 O53 89.152 11.005 -J7Q O45 MO5 O54 89.152 11.005 -J7Q O51 MO5 O53 89.152 11.005 -J7Q O51 MO5 O54 89.152 11.005 -J7Q O53 MO5 O54 159.825 8.744 -J7Q O35 MO6 O61 120.001 5.0 -J7Q O35 MO7 O14 110.562 14.256 -J7Q O35 MO7 O54 110.562 14.256 -J7Q O35 MO7 O71 106.66 9.612 -J7Q O14 MO7 O54 110.562 14.256 -J7Q O14 MO7 O71 106.66 9.612 -J7Q O54 MO7 O71 106.66 9.612 +J7Q MO1 O14 MO7 109.47 5.0 +J7Q MO1 O15 MO4 109.47 5.0 +J7Q MO1 O25 MO2 109.47 5.0 +J7Q MO7 O35 MO6 109.47 5.0 +J7Q MO7 O54 MO5 109.47 5.0 +J7Q MO4 O45 MO5 109.47 5.0 +J7Q MO3 O55 MO5 109.47 5.0 +J7Q MO6 O61 H1 109.47 5.0 +J7Q O11 MO1 O12 89.15 11.03 +J7Q O11 MO1 O13 89.15 11.03 +J7Q O11 MO1 O14 159.74 8.69 +J7Q O11 MO1 O15 89.15 11.03 +J7Q O11 MO1 O25 89.15 11.03 +J7Q O12 MO1 O13 89.15 11.03 +J7Q O12 MO1 O14 89.15 11.03 +J7Q O12 MO1 O15 89.15 11.03 +J7Q O12 MO1 O25 159.74 8.69 +J7Q O13 MO1 O14 89.15 11.03 +J7Q O13 MO1 O15 159.74 8.69 +J7Q O13 MO1 O25 89.15 11.03 +J7Q O14 MO1 O15 89.15 11.03 +J7Q O14 MO1 O25 89.15 11.03 +J7Q O15 MO1 O25 89.15 11.03 +J7Q O21 MO2 O22 87.62 5.08 +J7Q O21 MO2 O23 87.62 5.08 +J7Q O21 MO2 O24 101.55 2.5 +J7Q O21 MO2 O25 155.58 3.28 +J7Q O22 MO2 O23 155.58 3.28 +J7Q O22 MO2 O24 101.55 2.5 +J7Q O22 MO2 O25 87.62 5.08 +J7Q O23 MO2 O24 101.55 2.5 +J7Q O23 MO2 O25 87.62 5.08 +J7Q O24 MO2 O25 101.55 2.5 +J7Q O31 MO3 O33 77.75 5.0 +J7Q O31 MO3 O34 77.76 5.0 +J7Q O31 MO3 O55 124.25 5.0 +J7Q O33 MO3 O34 124.87 5.0 +J7Q O33 MO3 O55 77.59 5.0 +J7Q O34 MO3 O55 76.92 5.0 +J7Q O15 MO4 O41 89.16 10.95 +J7Q O15 MO4 O42 89.16 10.95 +J7Q O15 MO4 O43 159.82 8.42 +J7Q O15 MO4 O44 89.16 10.95 +J7Q O15 MO4 O45 89.16 10.95 +J7Q O41 MO4 O42 89.16 10.95 +J7Q O41 MO4 O43 89.16 10.95 +J7Q O41 MO4 O44 159.88 8.57 +J7Q O41 MO4 O45 89.16 10.95 +J7Q O42 MO4 O43 89.16 10.95 +J7Q O42 MO4 O44 89.16 10.95 +J7Q O42 MO4 O45 159.88 8.57 +J7Q O43 MO4 O44 89.16 10.95 +J7Q O43 MO4 O45 89.16 10.95 +J7Q O44 MO4 O45 89.16 10.95 +J7Q O45 MO5 O51 89.15 11.01 +J7Q O45 MO5 O52 159.73 8.52 +J7Q O45 MO5 O53 89.15 11.01 +J7Q O45 MO5 O54 89.15 11.01 +J7Q O45 MO5 O55 89.15 11.01 +J7Q O51 MO5 O52 89.15 11.01 +J7Q O51 MO5 O53 89.15 11.01 +J7Q O51 MO5 O54 89.15 11.01 +J7Q O51 MO5 O55 159.79 8.68 +J7Q O52 MO5 O53 89.15 11.01 +J7Q O52 MO5 O54 89.15 11.01 +J7Q O52 MO5 O55 89.15 11.01 +J7Q O53 MO5 O54 159.79 8.68 +J7Q O53 MO5 O55 89.15 11.01 +J7Q O54 MO5 O55 89.15 11.01 +J7Q O35 MO6 O61 120.0 5.0 +J7Q O14 MO7 O35 109.39 4.19 +J7Q O14 MO7 O54 109.39 4.19 +J7Q O14 MO7 O71 109.39 4.19 +J7Q O35 MO7 O54 109.39 4.19 +J7Q O35 MO7 O71 109.39 4.19 +J7Q O54 MO7 O71 109.39 4.19 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J7Q acedrg 290 "dictionary generator" -J7Q acedrg_database 12 "data source" -J7Q rdkit 2019.09.1 "Chemoinformatics tool" -J7Q servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J7Q servalcat 0.4.62 'optimization tool' +J7Q acedrg 311 'dictionary generator' +J7Q 'acedrg_database' 12 'data source' +J7Q rdkit 2019.09.1 'Chemoinformatics tool' +J7Q servalcat 0.4.93 'optimization tool' +J7Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J7T.cif b/j/J7T.cif index 259254f397..20a452d2a3 100644 --- a/j/J7T.cif +++ b/j/J7T.cif @@ -13,52 +13,53 @@ data_comp_J7T loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J7T O7 O O -2.00 49.017 23.156 23.343 -J7T O14 O O -2.00 49.280 22.832 20.078 -J7T O23 O O -2.00 51.257 23.217 18.431 -J7T O25 O O -2.00 48.487 24.796 21.376 -J7T O1 O O -2.00 49.406 25.572 26.431 -J7T O10 O O -2.00 52.088 24.315 26.997 -J7T O11 O O -2.00 51.014 23.038 21.774 -J7T O12 O O -2.00 50.879 22.028 23.754 -J7T O13 O O -2.00 47.189 23.564 19.948 -J7T O15 O O -2.00 47.762 25.803 19.521 -J7T O16 O O -2.00 50.293 24.864 19.846 -J7T O17 O O -2.00 52.442 24.029 20.260 -J7T O18 O O -2.00 53.966 24.685 21.865 -J7T O19 O O -2.00 53.399 22.564 22.031 -J7T O2 O O -2.00 49.723 27.085 24.639 -J7T O20 O O -2.00 51.759 25.492 21.654 -J7T O21 O O -2.00 51.428 21.687 19.903 -J7T O22 O O -2.00 49.853 27.081 21.286 -J7T O24 O O -2.00 48.271 25.059 24.732 -J7T O26 O O -2.00 52.225 24.196 23.628 -J7T O27 O O -2.00 53.118 23.096 25.461 -J7T O28 O O -2.00 48.449 24.205 18.061 -J7T O29 O O -2.00 55.594 22.570 24.134 -J7T O3 O O -2.00 51.466 26.027 25.215 -J7T O30 O O -2.00 53.726 20.451 24.567 -J7T O31 O O -2.00 55.149 21.575 26.776 -J7T O4 O O -2.00 50.555 23.836 25.008 -J7T O5 O O -2.00 50.036 25.236 23.134 -J7T O6 O O -2.00 47.463 26.119 22.889 -J7T O8 O O -2.00 46.975 23.821 23.035 -J7T O9 O O -2.00 53.558 25.347 25.236 -J7T MO1 MO MO 0.00 49.932 25.408 24.823 -J7T MO2 MO MO 0.00 48.416 24.723 23.073 -J7T MO3 MO MO 0.00 52.111 24.457 25.303 -J7T MO4 MO MO 0.00 50.643 23.654 23.318 -J7T MO5 MO MO 0.00 48.666 24.379 19.738 -J7T MO6 MO MO 0.00 52.431 23.960 21.958 -J7T MO7 MO MO 0.00 50.916 23.297 20.094 -J7T MO8 MO MO 0.00 50.074 25.403 21.444 -J7T MO9 MO MO 0.00 54.397 21.923 25.234 +J7T O7 O7 O O -2.00 49.014 23.147 23.343 +J7T O14 O14 O O -2.00 49.285 22.791 20.135 +J7T O23 O23 O O -1 51.247 23.122 18.392 +J7T O25 O25 O O -2.00 48.389 24.725 21.379 +J7T O1 O1 O O -1 49.353 25.446 26.525 +J7T O10 O10 O O -1 52.109 24.305 26.975 +J7T O11 O11 O O -2.00 50.987 23.124 21.737 +J7T O12 O12 O O -1 50.876 22.068 23.702 +J7T O13 O13 O O -1 47.218 23.417 19.957 +J7T O15 O15 O O -1 47.694 25.691 19.430 +J7T O16 O16 O O -2.00 50.260 24.850 19.696 +J7T O17 O17 O O -2.00 52.488 23.885 20.255 +J7T O18 O18 O O -1 53.983 24.691 21.808 +J7T O19 O19 O O -1 53.397 22.488 22.073 +J7T O2 O2 O O -1 49.638 27.057 24.782 +J7T O20 O20 O O -2.00 51.881 25.457 21.565 +J7T O21 O21 O O -1 51.363 21.675 19.974 +J7T O22 O22 O O -1 49.737 27.074 21.184 +J7T O24 O24 O O -2.00 48.232 25.044 24.737 +J7T O26 O26 O O -2.00 52.212 24.217 23.605 +J7T O27 O27 O O -2.00 53.095 23.098 25.459 +J7T O28 O28 O O -1 48.401 24.012 18.094 +J7T O29 O29 O O -1 55.597 22.601 24.169 +J7T O3 O3 O O -2.00 51.418 26.021 25.291 +J7T O30 O30 O O -1 53.737 20.466 24.550 +J7T O31 O31 O O -1 55.114 21.578 26.793 +J7T O4 O4 O O -2.00 50.548 23.815 24.996 +J7T O5 O5 O O -2.00 50.006 25.288 23.220 +J7T O6 O6 O O -1 47.451 26.109 22.926 +J7T O8 O8 O O -1 46.968 23.818 23.154 +J7T O9 O9 O O -1 53.538 25.359 25.201 +J7T MO1 MO1 MO MO 0.00 49.889 25.380 24.913 +J7T MO2 MO2 MO MO 0.00 48.411 24.714 23.079 +J7T MO3 MO3 MO MO 0.00 52.095 24.462 25.282 +J7T MO4 MO4 MO MO 0.00 50.621 23.700 23.299 +J7T MO5 MO5 MO MO 0.00 48.645 24.318 19.748 +J7T MO6 MO6 MO MO 0.00 52.478 23.913 21.954 +J7T MO7 MO7 MO MO 0.00 50.902 23.310 20.046 +J7T MO8 MO8 MO MO 0.00 50.059 25.460 21.406 +J7T MO9 MO9 MO MO 0.00 54.386 21.936 25.242 loop_ _chem_comp_bond.comp_id @@ -76,7 +77,7 @@ J7T O14 MO7 SING 1.7 0.02 1.7 0.02 J7T O23 MO7 SING 1.7 0.02 1.7 0.02 J7T O25 MO2 SING 1.7 0.02 1.7 0.02 J7T O25 MO5 SING 1.7 0.02 1.7 0.02 -J7T O25 MO8 SING 1.7 0.02 1.7 0.02 +J7T O25 MO8 SING 1.83 0.04 1.83 0.04 J7T O1 MO1 SING 1.7 0.02 1.7 0.02 J7T O10 MO3 SING 1.7 0.02 1.7 0.02 J7T O11 MO4 SING 1.7 0.02 1.7 0.02 @@ -87,16 +88,16 @@ J7T O13 MO5 SING 1.7 0.02 1.7 0.02 J7T O15 MO5 SING 1.7 0.02 1.7 0.02 J7T O16 MO5 SING 1.7 0.02 1.7 0.02 J7T O16 MO7 SING 1.7 0.02 1.7 0.02 -J7T O16 MO8 SING 1.7 0.02 1.7 0.02 +J7T O16 MO8 SING 1.83 0.04 1.83 0.04 J7T O17 MO6 SING 1.7 0.02 1.7 0.02 J7T O17 MO7 SING 1.7 0.02 1.7 0.02 J7T O18 MO6 SING 1.7 0.02 1.7 0.02 J7T O19 MO6 SING 1.7 0.02 1.7 0.02 J7T O2 MO1 SING 1.7 0.02 1.7 0.02 J7T O20 MO6 SING 1.7 0.02 1.7 0.02 -J7T O20 MO8 SING 1.7 0.02 1.7 0.02 +J7T O20 MO8 SING 1.83 0.04 1.83 0.04 J7T O21 MO7 SING 1.7 0.02 1.7 0.02 -J7T O22 MO8 SING 1.7 0.02 1.7 0.02 +J7T O22 MO8 SING 1.66 0.03 1.66 0.03 J7T O24 MO1 SING 1.7 0.02 1.7 0.02 J7T O24 MO2 SING 1.7 0.02 1.7 0.02 J7T O26 MO3 SING 1.7 0.02 1.7 0.02 @@ -116,7 +117,7 @@ J7T O4 MO4 SING 1.7 0.02 1.7 0.02 J7T O5 MO1 SING 1.7 0.02 1.7 0.02 J7T O5 MO2 SING 1.7 0.02 1.7 0.02 J7T O5 MO4 SING 1.7 0.02 1.7 0.02 -J7T O5 MO8 SING 1.7 0.02 1.7 0.02 +J7T O5 MO8 SING 1.83 0.04 1.83 0.04 J7T O6 MO2 SING 1.7 0.02 1.7 0.02 J7T O8 MO2 SING 1.7 0.02 1.7 0.02 J7T O9 MO3 SING 1.7 0.02 1.7 0.02 @@ -126,11 +127,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J7T acedrg 302 'dictionary generator' +J7T acedrg 311 'dictionary generator' J7T 'acedrg_database' 12 'data source' J7T rdkit 2019.09.1 'Chemoinformatics tool' -J7T servalcat 0.4.92 'optimization tool' -J7T metalCoord 0.1.51 'metal coordination analysis' +J7T metalCoord 0.1.63 'metal coordination analysis' +J7T servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -139,124 +140,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J7T O24 MO1 O2 89.157 10.989 -J7T O24 MO1 O5 89.157 10.989 -J7T O24 MO1 O4 89.157 10.989 -J7T O24 MO1 O1 89.157 10.989 -J7T O24 MO1 O3 159.794 8.569 -J7T O2 MO1 O5 89.157 10.989 -J7T O2 MO1 O4 159.734 8.424 -J7T O2 MO1 O1 89.157 10.989 -J7T O2 MO1 O3 89.157 10.989 -J7T O5 MO1 O4 89.157 10.989 -J7T O5 MO1 O1 159.794 8.569 -J7T O5 MO1 O3 89.157 10.989 -J7T O4 MO1 O1 89.157 10.989 -J7T O4 MO1 O3 89.157 10.989 -J7T O1 MO1 O3 89.157 10.989 -J7T O7 MO2 O25 89.159 10.987 -J7T O7 MO2 O24 89.159 10.987 -J7T O7 MO2 O8 89.159 10.987 -J7T O7 MO2 O6 159.803 8.581 -J7T O7 MO2 O5 89.159 10.987 -J7T O25 MO2 O24 159.803 8.581 -J7T O25 MO2 O8 89.159 10.987 -J7T O25 MO2 O6 89.159 10.987 -J7T O25 MO2 O5 89.159 10.987 -J7T O24 MO2 O8 89.159 10.987 -J7T O24 MO2 O6 89.159 10.987 -J7T O24 MO2 O5 89.159 10.987 -J7T O8 MO2 O6 89.159 10.987 -J7T O8 MO2 O5 159.803 8.581 -J7T O6 MO2 O5 89.159 10.987 -J7T O26 MO3 O10 159.656 8.613 -J7T O26 MO3 O27 89.149 11.063 -J7T O26 MO3 O4 89.149 11.063 -J7T O26 MO3 O3 89.149 11.063 -J7T O26 MO3 O9 89.149 11.063 -J7T O10 MO3 O27 89.149 11.063 -J7T O10 MO3 O4 89.149 11.063 -J7T O10 MO3 O3 89.149 11.063 -J7T O10 MO3 O9 89.149 11.063 -J7T O27 MO3 O4 89.149 11.063 -J7T O27 MO3 O3 159.596 8.467 -J7T O27 MO3 O9 89.149 11.063 -J7T O4 MO3 O3 89.149 11.063 -J7T O4 MO3 O9 159.596 8.467 -J7T O3 MO3 O9 89.149 11.063 -J7T O7 MO4 O12 89.152 11.029 -J7T O7 MO4 O11 89.152 11.029 -J7T O7 MO4 O26 159.778 8.75 -J7T O7 MO4 O5 89.152 11.029 -J7T O7 MO4 O4 89.152 11.029 -J7T O12 MO4 O11 89.152 11.029 -J7T O12 MO4 O26 89.152 11.029 -J7T O12 MO4 O5 159.778 8.75 -J7T O12 MO4 O4 89.152 11.029 -J7T O11 MO4 O26 89.152 11.029 -J7T O11 MO4 O5 89.152 11.029 -J7T O11 MO4 O4 159.778 8.75 -J7T O26 MO4 O5 89.152 11.029 -J7T O26 MO4 O4 89.152 11.029 -J7T O5 MO4 O4 89.152 11.029 -J7T O14 MO5 O13 89.147 11.048 -J7T O14 MO5 O28 89.147 11.048 -J7T O14 MO5 O16 89.147 11.048 -J7T O14 MO5 O15 159.698 8.659 -J7T O14 MO5 O25 89.147 11.048 -J7T O13 MO5 O28 89.147 11.048 -J7T O13 MO5 O16 159.698 8.659 -J7T O13 MO5 O15 89.147 11.048 -J7T O13 MO5 O25 89.147 11.048 -J7T O28 MO5 O16 89.147 11.048 -J7T O28 MO5 O15 89.147 11.048 -J7T O28 MO5 O25 159.698 8.659 -J7T O16 MO5 O15 89.147 11.048 -J7T O16 MO5 O25 89.147 11.048 -J7T O15 MO5 O25 89.147 11.048 -J7T O17 MO6 O11 89.166 10.954 -J7T O17 MO6 O18 89.166 10.954 -J7T O17 MO6 O19 89.166 10.954 -J7T O17 MO6 O26 159.874 8.546 -J7T O17 MO6 O20 89.166 10.954 -J7T O11 MO6 O18 159.874 8.546 -J7T O11 MO6 O19 89.166 10.954 -J7T O11 MO6 O26 89.166 10.954 -J7T O11 MO6 O20 89.166 10.954 -J7T O18 MO6 O19 89.166 10.954 -J7T O18 MO6 O26 89.166 10.954 -J7T O18 MO6 O20 89.166 10.954 -J7T O19 MO6 O26 89.166 10.954 -J7T O19 MO6 O20 159.874 8.546 -J7T O26 MO6 O20 89.166 10.954 -J7T O14 MO7 O23 89.155 11.008 -J7T O14 MO7 O16 89.155 11.008 -J7T O14 MO7 O17 159.754 8.574 -J7T O14 MO7 O21 89.155 11.008 -J7T O14 MO7 O11 89.155 11.008 -J7T O23 MO7 O16 89.155 11.008 -J7T O23 MO7 O17 89.155 11.008 -J7T O23 MO7 O21 89.155 11.008 -J7T O23 MO7 O11 159.754 8.574 -J7T O16 MO7 O17 89.155 11.008 -J7T O16 MO7 O21 159.754 8.574 -J7T O16 MO7 O11 89.155 11.008 -J7T O17 MO7 O21 89.155 11.008 -J7T O17 MO7 O11 89.155 11.008 -J7T O21 MO7 O11 89.155 11.008 -J7T O16 MO8 O25 89.157 11.014 -J7T O16 MO8 O20 89.157 11.014 -J7T O16 MO8 O22 89.157 11.014 -J7T O16 MO8 O5 159.707 8.513 -J7T O25 MO8 O20 159.772 8.669 -J7T O25 MO8 O22 89.157 11.014 -J7T O25 MO8 O5 89.157 11.014 -J7T O20 MO8 O22 89.157 11.014 -J7T O20 MO8 O5 89.157 11.014 -J7T O22 MO8 O5 89.157 11.014 -J7T O30 MO9 O29 109.391 4.192 -J7T O30 MO9 O27 109.391 4.192 -J7T O30 MO9 O31 109.391 4.192 -J7T O29 MO9 O27 109.391 4.192 -J7T O29 MO9 O31 109.391 4.192 -J7T O27 MO9 O31 109.391 4.192 +J7T O1 MO1 O2 89.16 11.02 +J7T O1 MO1 O24 89.16 11.02 +J7T O1 MO1 O3 89.16 11.02 +J7T O1 MO1 O4 89.16 11.02 +J7T O1 MO1 O5 159.79 8.7 +J7T O2 MO1 O24 89.16 11.02 +J7T O2 MO1 O3 89.16 11.02 +J7T O2 MO1 O4 159.72 8.55 +J7T O2 MO1 O5 89.16 11.02 +J7T O24 MO1 O3 159.79 8.7 +J7T O24 MO1 O4 89.16 11.02 +J7T O24 MO1 O5 89.16 11.02 +J7T O3 MO1 O4 89.16 11.02 +J7T O3 MO1 O5 89.16 11.02 +J7T O4 MO1 O5 89.16 11.02 +J7T O7 MO2 O25 89.16 10.97 +J7T O7 MO2 O24 89.16 10.97 +J7T O7 MO2 O5 89.16 10.97 +J7T O7 MO2 O6 159.84 8.58 +J7T O7 MO2 O8 89.16 10.97 +J7T O25 MO2 O24 159.84 8.58 +J7T O25 MO2 O5 89.16 10.97 +J7T O25 MO2 O6 89.16 10.97 +J7T O25 MO2 O8 89.16 10.97 +J7T O24 MO2 O5 89.16 10.97 +J7T O24 MO2 O6 89.16 10.97 +J7T O24 MO2 O8 89.16 10.97 +J7T O5 MO2 O6 89.16 10.97 +J7T O5 MO2 O8 159.84 8.58 +J7T O6 MO2 O8 89.16 10.97 +J7T O10 MO3 O26 159.79 8.56 +J7T O10 MO3 O27 89.16 10.99 +J7T O10 MO3 O3 89.16 10.99 +J7T O10 MO3 O4 89.16 10.99 +J7T O10 MO3 O9 89.16 10.99 +J7T O26 MO3 O27 89.16 10.99 +J7T O26 MO3 O3 89.16 10.99 +J7T O26 MO3 O4 89.16 10.99 +J7T O26 MO3 O9 89.16 10.99 +J7T O27 MO3 O3 159.79 8.56 +J7T O27 MO3 O4 89.16 10.99 +J7T O27 MO3 O9 89.16 10.99 +J7T O3 MO3 O4 89.16 10.99 +J7T O3 MO3 O9 89.16 10.99 +J7T O4 MO3 O9 159.79 8.56 +J7T O7 MO4 O11 89.16 10.99 +J7T O7 MO4 O12 89.16 10.99 +J7T O7 MO4 O26 159.79 8.57 +J7T O7 MO4 O4 89.16 10.99 +J7T O7 MO4 O5 89.16 10.99 +J7T O11 MO4 O12 89.16 10.99 +J7T O11 MO4 O26 89.16 10.99 +J7T O11 MO4 O4 159.73 8.43 +J7T O11 MO4 O5 89.16 10.99 +J7T O12 MO4 O26 89.16 10.99 +J7T O12 MO4 O4 89.16 10.99 +J7T O12 MO4 O5 159.73 8.43 +J7T O26 MO4 O4 89.16 10.99 +J7T O26 MO4 O5 89.16 10.99 +J7T O4 MO4 O5 89.16 10.99 +J7T O14 MO5 O25 89.15 11.05 +J7T O14 MO5 O13 89.15 11.05 +J7T O14 MO5 O15 159.6 8.46 +J7T O14 MO5 O16 89.15 11.05 +J7T O14 MO5 O28 89.15 11.05 +J7T O25 MO5 O13 89.15 11.05 +J7T O25 MO5 O15 89.15 11.05 +J7T O25 MO5 O16 89.15 11.05 +J7T O25 MO5 O28 159.66 8.6 +J7T O13 MO5 O15 89.15 11.05 +J7T O13 MO5 O16 159.66 8.6 +J7T O13 MO5 O28 89.15 11.05 +J7T O15 MO5 O16 89.15 11.05 +J7T O15 MO5 O28 89.15 11.05 +J7T O16 MO5 O28 89.15 11.05 +J7T O11 MO6 O17 89.15 11.04 +J7T O11 MO6 O18 159.64 8.51 +J7T O11 MO6 O19 89.15 11.04 +J7T O11 MO6 O20 89.15 11.04 +J7T O11 MO6 O26 89.15 11.04 +J7T O17 MO6 O18 89.15 11.04 +J7T O17 MO6 O19 89.15 11.04 +J7T O17 MO6 O20 89.15 11.04 +J7T O17 MO6 O26 159.71 8.67 +J7T O18 MO6 O19 89.15 11.04 +J7T O18 MO6 O20 89.15 11.04 +J7T O18 MO6 O26 89.15 11.04 +J7T O19 MO6 O20 159.71 8.67 +J7T O19 MO6 O26 89.15 11.04 +J7T O20 MO6 O26 89.15 11.04 +J7T O14 MO7 O23 89.16 10.98 +J7T O14 MO7 O11 89.16 10.98 +J7T O14 MO7 O16 89.16 10.98 +J7T O14 MO7 O17 159.83 8.63 +J7T O14 MO7 O21 89.16 10.98 +J7T O23 MO7 O11 159.83 8.63 +J7T O23 MO7 O16 89.16 10.98 +J7T O23 MO7 O17 89.16 10.98 +J7T O23 MO7 O21 89.16 10.98 +J7T O11 MO7 O16 89.16 10.98 +J7T O11 MO7 O17 89.16 10.98 +J7T O11 MO7 O21 89.16 10.98 +J7T O16 MO7 O17 89.16 10.98 +J7T O16 MO7 O21 159.83 8.63 +J7T O17 MO7 O21 89.16 10.98 +J7T O25 MO8 O16 87.62 5.08 +J7T O25 MO8 O20 155.58 3.28 +J7T O25 MO8 O22 101.55 2.5 +J7T O25 MO8 O5 87.62 5.08 +J7T O16 MO8 O20 87.62 5.08 +J7T O16 MO8 O22 101.55 2.5 +J7T O16 MO8 O5 155.58 3.28 +J7T O20 MO8 O22 101.55 2.5 +J7T O20 MO8 O5 87.62 5.08 +J7T O22 MO8 O5 101.55 2.5 +J7T O27 MO9 O29 109.39 4.19 +J7T O27 MO9 O30 109.39 4.19 +J7T O27 MO9 O31 109.39 4.19 +J7T O29 MO9 O30 109.39 4.19 +J7T O29 MO9 O31 109.39 4.19 +J7T O30 MO9 O31 109.39 4.19 diff --git a/j/J7U.cif b/j/J7U.cif index 0e42fc0bbe..91cae40bc5 100644 --- a/j/J7U.cif +++ b/j/J7U.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J7U J7U chromium-5,10,15,20-tetraphenylporphyrin NON-POLYMER 76 48 . data_comp_J7U - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J7U CR CR CR CR 2.00 9.949 32.048 4.732 -J7U CBV CBV C CR16 0 12.490 32.943 9.799 -J7U CBU CBU C CR16 0 13.205 32.842 10.981 -J7U CBT CBT C CR16 0 13.880 31.682 11.285 -J7U CBS CBS C CR16 0 13.843 30.620 10.411 -J7U CBR CBR C CR16 0 13.129 30.715 9.228 -J7U CBQ CBQ C CR6 0 12.442 31.879 8.909 -J7U CAD CAD C C 0 11.670 31.985 7.627 -J7U CAW CAW C CR5 0 12.336 32.545 6.521 -J7U CAV CAV C CR15 0 13.697 32.734 6.343 -J7U CAU CAU C CR15 0 13.884 33.304 5.145 -J7U NAX NAX N NRD5 -1 11.678 32.993 5.404 -J7U CAT CAT C CR5 0 12.641 33.478 4.555 -J7U CAC CAC C C 0 12.346 34.042 3.298 -J7U CBK CBK C CR6 0 13.422 34.863 2.648 -J7U CBP CBP C CR16 0 14.303 34.289 1.742 -J7U CBO CBO C CR16 0 15.295 35.049 1.145 -J7U CBN CBN C CR16 0 15.419 36.385 1.447 -J7U CBM CBM C CR16 0 14.553 36.968 2.344 -J7U CBL CBL C CR16 0 13.560 36.213 2.944 -J7U NAI NAI N NRD5 0 9.719 31.027 6.534 -J7U CAH CAH C CR5 0 8.470 30.631 6.934 -J7U CAG CAG C CR15 0 8.329 30.896 8.286 -J7U CAF CAF C CR15 0 9.479 31.428 8.724 -J7U CAE CAE C CR5 0 10.351 31.504 7.650 -J7U NAS NAS N NRD5 0 10.301 32.849 2.739 -J7U CAR CAR C CR5 0 11.143 33.915 2.582 -J7U CAQ CAQ C CR15 0 10.597 34.781 1.648 -J7U CAP CAP C CR15 0 9.440 34.253 1.220 -J7U CAO CAO C CR5 0 9.252 33.050 1.882 -J7U CAB CAB C C 0 8.186 32.141 1.762 -J7U CBE CBE C CR6 0 7.353 32.212 0.517 -J7U CBJ CBJ C CR16 0 6.190 32.970 0.484 -J7U CBI CBI C CR16 0 5.423 33.036 -0.667 -J7U CBH CBH C CR16 0 5.807 32.350 -1.795 -J7U CBG CBG C CR16 0 6.958 31.596 -1.779 -J7U CBF CBF C CR16 0 7.729 31.526 -0.630 -J7U NAN NAN N NRD5 -1 8.000 31.346 4.047 -J7U CAM CAM C CR5 0 7.816 31.170 2.705 -J7U CAL CAL C CR15 0 7.246 29.927 2.491 -J7U CAK CAK C CR15 0 7.063 29.347 3.688 -J7U CAJ CAJ C CR5 0 7.517 30.225 4.657 -J7U CAA CAA C C 0 7.532 30.070 6.050 -J7U CAY CAY C CR6 0 6.441 29.229 6.643 -J7U CBD CBD C CR16 0 5.211 29.787 6.965 -J7U CBC CBC C CR16 0 4.205 29.008 7.512 -J7U CBB CBB C CR16 0 4.415 27.668 7.743 -J7U CBA CBA C CR16 0 5.628 27.101 7.430 -J7U CAZ CAZ C CR16 0 6.638 27.875 6.883 -J7U H1 H1 H H 0 12.030 33.740 9.599 -J7U H2 H2 H H 0 13.229 33.571 11.579 -J7U H3 H3 H H 0 14.367 31.615 12.090 -J7U H4 H4 H H 0 14.305 29.824 10.617 -J7U H5 H5 H H 0 13.109 29.984 8.635 -J7U H6 H6 H H 0 14.374 32.505 6.959 -J7U H7 H7 H H 0 14.714 33.544 4.769 -J7U H8 H8 H H 0 14.224 33.374 1.531 -J7U H9 H9 H H 0 15.887 34.648 0.531 -J7U H10 H10 H H 0 16.096 36.901 1.039 -J7U H11 H11 H H 0 14.637 37.884 2.551 -J7U H12 H12 H H 0 12.971 36.619 3.557 -J7U H13 H13 H H 0 7.560 30.728 8.807 -J7U H14 H14 H H 0 9.665 31.702 9.607 -J7U H15 H15 H H 0 10.974 35.597 1.363 -J7U H16 H16 H H 0 8.860 34.631 0.581 -J7U H17 H17 H H 0 5.920 33.443 1.253 -J7U H18 H18 H H 0 4.634 33.554 -0.676 -J7U H19 H19 H H 0 5.283 32.396 -2.579 -J7U H20 H20 H H 0 7.223 31.124 -2.551 -J7U H21 H21 H H 0 8.516 31.008 -0.627 -J7U H22 H22 H H 0 7.025 29.557 1.652 -J7U H23 H23 H H 0 6.689 28.496 3.844 -J7U H24 H24 H H 0 5.059 30.703 6.809 -J7U H25 H25 H H 0 3.373 29.398 7.726 -J7U H26 H26 H H 0 3.728 27.139 8.116 -J7U H27 H27 H H 0 5.774 26.183 7.588 -J7U H28 H28 H H 0 7.466 27.480 6.670 +J7U CR CR CR CR 2.00 9.899 32.132 4.677 +J7U CBV CBV C CR16 0 12.078 32.482 10.153 +J7U CBU CBU C CR16 0 12.872 32.358 11.281 +J7U CBT CBT C CR16 0 14.114 31.781 11.192 +J7U CBS CBS C CR16 0 14.561 31.309 9.982 +J7U CBR CBR C CR16 0 13.771 31.431 8.850 +J7U CBQ CBQ C CR6 0 12.479 31.949 8.930 +J7U CAD CAD C C 0 11.627 32.134 7.694 +J7U CAW CAW C CR5 0 12.219 32.813 6.582 +J7U CAV CAV C CR15 0 13.289 33.697 6.650 +J7U CAU CAU C CR15 0 13.543 34.151 5.427 +J7U NAX NAX N NRD5 -1 11.760 32.799 5.280 +J7U CAT CAT C CR5 0 12.603 33.617 4.551 +J7U CAC CAC C C 0 12.529 33.860 3.141 +J7U CBK CBK C CR6 0 13.762 34.500 2.542 +J7U CBP CBP C CR16 0 14.974 33.811 2.531 +J7U CBO CBO C CR16 0 16.105 34.366 1.955 +J7U CBN CBN C CR16 0 16.034 35.583 1.324 +J7U CBM CBM C CR16 0 14.837 36.257 1.276 +J7U CBL CBL C CR16 0 13.703 35.706 1.847 +J7U NAI NAI N NRD5 1 9.592 31.257 6.528 +J7U CAH CAH C CR5 0 8.498 30.496 6.910 +J7U CAG CAG C CR15 0 8.602 30.261 8.275 +J7U CAF CAF C CR15 0 9.732 30.800 8.719 +J7U CAE CAE C CR5 0 10.374 31.431 7.660 +J7U NAS NAS N NRD5 1 10.195 33.033 2.778 +J7U CAR CAR C CR5 0 11.352 33.659 2.342 +J7U CAQ CAQ C CR15 0 11.167 34.006 1.011 +J7U CAP CAP C CR15 0 9.943 33.649 0.641 +J7U CAO CAO C CR5 0 9.316 33.019 1.706 +J7U CAB CAB C C 0 7.980 32.494 1.750 +J7U CBE CBE C CR6 0 7.055 32.644 0.562 +J7U CBJ CBJ C CR16 0 5.834 33.301 0.705 +J7U CBI CBI C CR16 0 4.989 33.479 -0.378 +J7U CBH CBH C CR16 0 5.370 33.063 -1.630 +J7U CBG CBG C CR16 0 6.591 32.458 -1.804 +J7U CBF CBF C CR16 0 7.442 32.280 -0.726 +J7U NAN NAN N NRD5 -1 8.008 31.479 4.043 +J7U CAM CAM C CR5 0 7.487 31.615 2.770 +J7U CAL CAL C CR15 0 6.408 30.745 2.655 +J7U CAK CAK C CR15 0 6.255 30.101 3.807 +J7U CAJ CAJ C CR5 0 7.228 30.545 4.698 +J7U CAA CAA C C 0 7.416 30.102 6.049 +J7U CAY CAY C CR6 0 6.317 29.239 6.629 +J7U CBD CBD C CR16 0 5.019 29.732 6.753 +J7U CBC CBC C CR16 0 4.016 28.965 7.322 +J7U CBB CBB C CR16 0 4.304 27.730 7.848 +J7U CBA CBA C CR16 0 5.590 27.249 7.794 +J7U CAZ CAZ C CR16 0 6.598 28.012 7.227 +J7U H1 H1 H H 0 11.221 32.865 10.231 +J7U H2 H2 H H 0 12.562 32.683 12.110 +J7U H3 H3 H H 0 14.659 31.708 11.960 +J7U H4 H4 H H 0 15.414 30.912 9.917 +J7U H5 H5 H H 0 14.082 31.087 8.030 +J7U H6 H6 H H 0 13.780 33.911 7.425 +J7U H7 H7 H H 0 14.226 34.761 5.203 +J7U H8 H8 H H 0 15.039 32.981 2.972 +J7U H9 H9 H H 0 16.925 33.901 1.990 +J7U H10 H10 H H 0 16.804 35.956 0.924 +J7U H11 H11 H H 0 14.785 37.093 0.842 +J7U H12 H12 H H 0 12.893 36.186 1.821 +J7U H13 H13 H H 0 7.989 29.781 8.803 +J7U H14 H14 H H 0 10.034 30.763 9.609 +J7U H15 H15 H H 0 11.793 34.441 0.461 +J7U H16 H16 H H 0 9.578 33.782 -0.216 +J7U H17 H17 H H 0 5.555 33.580 1.560 +J7U H18 H18 H H 0 4.151 33.894 -0.256 +J7U H19 H19 H H 0 4.796 33.193 -2.368 +J7U H20 H20 H H 0 6.856 32.172 -2.663 +J7U H21 H21 H H 0 8.269 31.849 -0.857 +J7U H22 H22 H H 0 5.875 30.620 1.887 +J7U H23 H23 H H 0 5.597 29.450 3.983 +J7U H24 H24 H H 0 4.806 30.571 6.382 +J7U H25 H25 H H 0 3.134 29.298 7.357 +J7U H26 H26 H H 0 3.621 27.213 8.245 +J7U H27 H27 H H 0 5.791 26.401 8.155 +J7U H28 H28 H H 0 7.472 27.665 7.182 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J7U NAS CR SING n 2.06 0.05 2.06 0.05 -J7U NAN CR SING n 2.06 0.05 2.06 0.05 -J7U CR NAX SING n 2.06 0.02 2.06 0.02 -J7U CR NAI SING n 2.06 0.02 2.06 0.02 +J7U NAS CR SINGLE n 2.06 0.05 2.06 0.05 +J7U NAN CR SINGLE n 2.06 0.05 2.06 0.05 +J7U CR NAX SINGLE n 2.06 0.02 2.06 0.02 +J7U CR NAI SINGLE n 2.06 0.02 2.06 0.02 J7U CBH CBG DOUBLE y 1.376 0.0130 1.376 0.0130 J7U CBI CBH SINGLE y 1.376 0.0151 1.376 0.0151 J7U CBG CBF SINGLE y 1.385 0.0100 1.385 0.0100 @@ -286,148 +285,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J7U CBQ CBV CBU 120.559 1.50 -J7U CBQ CBV H1 119.717 1.50 -J7U CBU CBV H1 119.724 1.50 -J7U CBV CBU CBT 120.230 1.50 -J7U CBV CBU H2 119.830 1.50 -J7U CBT CBU H2 119.940 1.50 -J7U CBS CBT CBU 119.922 1.50 -J7U CBS CBT H3 120.039 1.50 -J7U CBU CBT H3 120.039 1.50 -J7U CBR CBS CBT 120.230 1.50 -J7U CBR CBS H4 119.830 1.50 -J7U CBT CBS H4 119.940 1.50 -J7U CBQ CBR CBS 120.559 1.50 -J7U CBQ CBR H5 119.717 1.50 -J7U CBS CBR H5 119.724 1.50 -J7U CAD CBQ CBR 120.750 1.50 -J7U CAD CBQ CBV 120.750 1.50 -J7U CBR CBQ CBV 118.500 1.50 -J7U CAW CAD CAE 126.493 3.00 -J7U CAW CAD CBQ 116.754 3.00 -J7U CAE CAD CBQ 116.754 3.00 -J7U NAX CAW CAV 108.433 1.50 -J7U NAX CAW CAD 122.598 3.00 -J7U CAV CAW CAD 128.970 3.00 -J7U CAU CAV CAW 108.440 3.00 -J7U CAU CAV H6 126.244 1.50 -J7U CAW CAV H6 125.316 3.00 -J7U CAT CAU CAV 108.440 3.00 -J7U CAT CAU H7 125.316 3.00 -J7U CAV CAU H7 126.244 1.50 -J7U CAT NAX CAW 106.256 1.50 -J7U CAC CAT CAU 128.970 3.00 -J7U CAC CAT NAX 122.598 3.00 -J7U CAU CAT NAX 108.433 1.50 -J7U CAR CAC CBK 116.754 3.00 -J7U CAR CAC CAT 126.493 3.00 -J7U CBK CAC CAT 116.754 3.00 -J7U CBL CBK CBP 118.500 1.50 -J7U CBL CBK CAC 120.750 1.50 -J7U CBP CBK CAC 120.750 1.50 -J7U CBO CBP CBK 120.559 1.50 -J7U CBO CBP H8 119.724 1.50 -J7U CBK CBP H8 119.717 1.50 -J7U CBN CBO CBP 120.230 1.50 -J7U CBN CBO H9 119.940 1.50 -J7U CBP CBO H9 119.830 1.50 -J7U CBM CBN CBO 119.922 1.50 -J7U CBM CBN H10 120.039 1.50 -J7U CBO CBN H10 120.039 1.50 -J7U CBN CBM CBL 120.230 1.50 -J7U CBN CBM H11 119.940 1.50 -J7U CBL CBM H11 119.830 1.50 -J7U CBM CBL CBK 120.559 1.50 -J7U CBM CBL H12 119.724 1.50 -J7U CBK CBL H12 119.717 1.50 -J7U CAH NAI CAE 106.256 1.50 -J7U CAA CAH NAI 122.598 3.00 -J7U CAA CAH CAG 128.970 3.00 -J7U NAI CAH CAG 108.433 1.50 -J7U CAH CAG CAF 108.440 3.00 -J7U CAH CAG H13 125.316 3.00 -J7U CAF CAG H13 126.244 1.50 -J7U CAE CAF CAG 108.440 3.00 -J7U CAE CAF H14 125.316 3.00 -J7U CAG CAF H14 126.244 1.50 -J7U NAI CAE CAD 122.598 3.00 -J7U NAI CAE CAF 108.433 1.50 -J7U CAD CAE CAF 128.970 3.00 -J7U CAO NAS CAR 106.256 1.50 -J7U CAQ CAR NAS 108.433 1.50 -J7U CAQ CAR CAC 128.970 3.00 -J7U NAS CAR CAC 122.598 3.00 -J7U CAP CAQ CAR 108.440 3.00 -J7U CAP CAQ H15 126.244 1.50 -J7U CAR CAQ H15 125.316 3.00 -J7U CAQ CAP CAO 108.440 3.00 -J7U CAQ CAP H16 126.244 1.50 -J7U CAO CAP H16 125.316 3.00 -J7U CAP CAO CAB 128.970 3.00 -J7U CAP CAO NAS 108.433 1.50 -J7U CAB CAO NAS 122.598 3.00 -J7U CBE CAB CAO 116.754 3.00 -J7U CBE CAB CAM 116.754 3.00 -J7U CAO CAB CAM 126.493 3.00 -J7U CBF CBE CBJ 118.500 1.50 -J7U CBF CBE CAB 120.750 1.50 -J7U CBJ CBE CAB 120.750 1.50 -J7U CBI CBJ CBE 120.559 1.50 -J7U CBI CBJ H17 119.724 1.50 -J7U CBE CBJ H17 119.717 1.50 -J7U CBH CBI CBJ 120.230 1.50 -J7U CBH CBI H18 119.940 1.50 -J7U CBJ CBI H18 119.830 1.50 -J7U CBG CBH CBI 119.922 1.50 -J7U CBG CBH H19 120.039 1.50 -J7U CBI CBH H19 120.039 1.50 -J7U CBH CBG CBF 120.230 1.50 -J7U CBH CBG H20 119.940 1.50 -J7U CBF CBG H20 119.830 1.50 -J7U CBG CBF CBE 120.559 1.50 -J7U CBG CBF H21 119.724 1.50 -J7U CBE CBF H21 119.717 1.50 -J7U CAM NAN CAJ 106.256 1.50 -J7U CAB CAM CAL 128.970 3.00 -J7U CAB CAM NAN 122.598 3.00 -J7U CAL CAM NAN 108.433 1.50 -J7U CAM CAL CAK 108.440 3.00 -J7U CAM CAL H22 125.316 3.00 -J7U CAK CAL H22 126.244 1.50 -J7U CAL CAK CAJ 108.440 3.00 -J7U CAL CAK H23 126.244 1.50 -J7U CAJ CAK H23 125.316 3.00 -J7U CAK CAJ NAN 108.433 1.50 -J7U CAK CAJ CAA 128.970 3.00 -J7U NAN CAJ CAA 122.598 3.00 -J7U CAJ CAA CAY 116.754 3.00 -J7U CAJ CAA CAH 126.493 3.00 -J7U CAY CAA CAH 116.754 3.00 -J7U CAA CAY CAZ 120.750 1.50 -J7U CAA CAY CBD 120.750 1.50 -J7U CAZ CAY CBD 118.500 1.50 -J7U CAY CBD CBC 120.559 1.50 -J7U CAY CBD H24 119.717 1.50 -J7U CBC CBD H24 119.724 1.50 -J7U CBD CBC CBB 120.230 1.50 -J7U CBD CBC H25 119.830 1.50 -J7U CBB CBC H25 119.940 1.50 -J7U CBA CBB CBC 119.922 1.50 -J7U CBA CBB H26 120.039 1.50 -J7U CBC CBB H26 120.039 1.50 -J7U CAZ CBA CBB 120.230 1.50 -J7U CAZ CBA H27 119.830 1.50 -J7U CBB CBA H27 119.940 1.50 -J7U CAY CAZ CBA 120.559 1.50 -J7U CAY CAZ H28 119.717 1.50 -J7U CBA CAZ H28 119.724 1.50 -J7U NAN CR NAS 90.0 5.0 -J7U NAN CR NAI 90.0 5.0 -J7U NAN CR NAX 180.0 5.0 -J7U NAS CR NAI 180.0 5.0 -J7U NAS CR NAX 90.0 5.0 -J7U NAI CR NAX 90.0 5.0 +J7U CR NAS CAO 126.8720 5.0 +J7U CR NAS CAR 126.8720 5.0 +J7U CR NAN CAM 126.8720 5.0 +J7U CR NAN CAJ 126.8720 5.0 +J7U CR NAX CAT 126.8720 5.0 +J7U CR NAX CAW 126.8720 5.0 +J7U CR NAI CAH 126.8720 5.0 +J7U CR NAI CAE 126.8720 5.0 +J7U CBQ CBV CBU 120.559 1.50 +J7U CBQ CBV H1 119.717 1.50 +J7U CBU CBV H1 119.724 1.50 +J7U CBV CBU CBT 120.230 1.50 +J7U CBV CBU H2 119.830 1.50 +J7U CBT CBU H2 119.940 1.50 +J7U CBS CBT CBU 119.922 1.50 +J7U CBS CBT H3 120.039 1.50 +J7U CBU CBT H3 120.039 1.50 +J7U CBR CBS CBT 120.230 1.50 +J7U CBR CBS H4 119.830 1.50 +J7U CBT CBS H4 119.940 1.50 +J7U CBQ CBR CBS 120.559 1.50 +J7U CBQ CBR H5 119.717 1.50 +J7U CBS CBR H5 119.724 1.50 +J7U CAD CBQ CBR 120.750 1.50 +J7U CAD CBQ CBV 120.750 1.50 +J7U CBR CBQ CBV 118.500 1.50 +J7U CAW CAD CAE 126.493 3.00 +J7U CAW CAD CBQ 116.754 3.00 +J7U CAE CAD CBQ 116.754 3.00 +J7U NAX CAW CAV 108.433 1.50 +J7U NAX CAW CAD 122.598 3.00 +J7U CAV CAW CAD 128.970 3.00 +J7U CAU CAV CAW 108.440 3.00 +J7U CAU CAV H6 126.244 1.50 +J7U CAW CAV H6 125.316 3.00 +J7U CAT CAU CAV 108.440 3.00 +J7U CAT CAU H7 125.316 3.00 +J7U CAV CAU H7 126.244 1.50 +J7U CAT NAX CAW 106.256 1.50 +J7U CAC CAT CAU 128.970 3.00 +J7U CAC CAT NAX 122.598 3.00 +J7U CAU CAT NAX 108.433 1.50 +J7U CAR CAC CBK 116.754 3.00 +J7U CAR CAC CAT 126.493 3.00 +J7U CBK CAC CAT 116.754 3.00 +J7U CBL CBK CBP 118.500 1.50 +J7U CBL CBK CAC 120.750 1.50 +J7U CBP CBK CAC 120.750 1.50 +J7U CBO CBP CBK 120.559 1.50 +J7U CBO CBP H8 119.724 1.50 +J7U CBK CBP H8 119.717 1.50 +J7U CBN CBO CBP 120.230 1.50 +J7U CBN CBO H9 119.940 1.50 +J7U CBP CBO H9 119.830 1.50 +J7U CBM CBN CBO 119.922 1.50 +J7U CBM CBN H10 120.039 1.50 +J7U CBO CBN H10 120.039 1.50 +J7U CBN CBM CBL 120.230 1.50 +J7U CBN CBM H11 119.940 1.50 +J7U CBL CBM H11 119.830 1.50 +J7U CBM CBL CBK 120.559 1.50 +J7U CBM CBL H12 119.724 1.50 +J7U CBK CBL H12 119.717 1.50 +J7U CAH NAI CAE 106.256 1.50 +J7U CAA CAH NAI 122.598 3.00 +J7U CAA CAH CAG 128.970 3.00 +J7U NAI CAH CAG 108.433 1.50 +J7U CAH CAG CAF 108.440 3.00 +J7U CAH CAG H13 125.316 3.00 +J7U CAF CAG H13 126.244 1.50 +J7U CAE CAF CAG 108.440 3.00 +J7U CAE CAF H14 125.316 3.00 +J7U CAG CAF H14 126.244 1.50 +J7U NAI CAE CAD 122.598 3.00 +J7U NAI CAE CAF 108.433 1.50 +J7U CAD CAE CAF 128.970 3.00 +J7U CAO NAS CAR 106.256 1.50 +J7U CAQ CAR NAS 108.433 1.50 +J7U CAQ CAR CAC 128.970 3.00 +J7U NAS CAR CAC 122.598 3.00 +J7U CAP CAQ CAR 108.440 3.00 +J7U CAP CAQ H15 126.244 1.50 +J7U CAR CAQ H15 125.316 3.00 +J7U CAQ CAP CAO 108.440 3.00 +J7U CAQ CAP H16 126.244 1.50 +J7U CAO CAP H16 125.316 3.00 +J7U CAP CAO CAB 128.970 3.00 +J7U CAP CAO NAS 108.433 1.50 +J7U CAB CAO NAS 122.598 3.00 +J7U CBE CAB CAO 116.754 3.00 +J7U CBE CAB CAM 116.754 3.00 +J7U CAO CAB CAM 126.493 3.00 +J7U CBF CBE CBJ 118.500 1.50 +J7U CBF CBE CAB 120.750 1.50 +J7U CBJ CBE CAB 120.750 1.50 +J7U CBI CBJ CBE 120.559 1.50 +J7U CBI CBJ H17 119.724 1.50 +J7U CBE CBJ H17 119.717 1.50 +J7U CBH CBI CBJ 120.230 1.50 +J7U CBH CBI H18 119.940 1.50 +J7U CBJ CBI H18 119.830 1.50 +J7U CBG CBH CBI 119.922 1.50 +J7U CBG CBH H19 120.039 1.50 +J7U CBI CBH H19 120.039 1.50 +J7U CBH CBG CBF 120.230 1.50 +J7U CBH CBG H20 119.940 1.50 +J7U CBF CBG H20 119.830 1.50 +J7U CBG CBF CBE 120.559 1.50 +J7U CBG CBF H21 119.724 1.50 +J7U CBE CBF H21 119.717 1.50 +J7U CAM NAN CAJ 106.256 1.50 +J7U CAB CAM CAL 128.970 3.00 +J7U CAB CAM NAN 122.598 3.00 +J7U CAL CAM NAN 108.433 1.50 +J7U CAM CAL CAK 108.440 3.00 +J7U CAM CAL H22 125.316 3.00 +J7U CAK CAL H22 126.244 1.50 +J7U CAL CAK CAJ 108.440 3.00 +J7U CAL CAK H23 126.244 1.50 +J7U CAJ CAK H23 125.316 3.00 +J7U CAK CAJ NAN 108.433 1.50 +J7U CAK CAJ CAA 128.970 3.00 +J7U NAN CAJ CAA 122.598 3.00 +J7U CAJ CAA CAY 116.754 3.00 +J7U CAJ CAA CAH 126.493 3.00 +J7U CAY CAA CAH 116.754 3.00 +J7U CAA CAY CAZ 120.750 1.50 +J7U CAA CAY CBD 120.750 1.50 +J7U CAZ CAY CBD 118.500 1.50 +J7U CAY CBD CBC 120.559 1.50 +J7U CAY CBD H24 119.717 1.50 +J7U CBC CBD H24 119.724 1.50 +J7U CBD CBC CBB 120.230 1.50 +J7U CBD CBC H25 119.830 1.50 +J7U CBB CBC H25 119.940 1.50 +J7U CBA CBB CBC 119.922 1.50 +J7U CBA CBB H26 120.039 1.50 +J7U CBC CBB H26 120.039 1.50 +J7U CAZ CBA CBB 120.230 1.50 +J7U CAZ CBA H27 119.830 1.50 +J7U CBB CBA H27 119.940 1.50 +J7U CAY CAZ CBA 120.559 1.50 +J7U CAY CAZ H28 119.717 1.50 +J7U CBA CAZ H28 119.724 1.50 +J7U NAN CR NAS 89.89 6.19 +J7U NAN CR NAI 89.89 6.19 +J7U NAN CR NAX 180.0 8.13 +J7U NAS CR NAI 180.0 8.13 +J7U NAS CR NAX 89.89 6.19 +J7U NAI CR NAX 89.89 6.19 loop_ _chem_comp_tor.comp_id @@ -439,116 +446,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J7U const_205 CBT CBU CBV CBQ 0.000 0.0 1 -J7U const_208 H2 CBU CBV H1 0.000 0.0 1 -J7U const_115 CBR CBQ CBV CBU 0.000 0.0 1 -J7U const_118 CAD CBQ CBV H1 0.000 0.0 1 -J7U const_45 CAU CAT NAX CAW 0.000 0.0 1 -J7U sp2_sp2_165 CAR CAC CAT CAU 180.000 5.0 2 -J7U sp2_sp2_168 CBK CAC CAT NAX 180.000 5.0 2 -J7U sp2_sp2_161 CAR CAC CBK CBL 180.000 5.0 2 -J7U sp2_sp2_164 CAT CAC CBK CBP 180.000 5.0 2 -J7U sp2_sp2_157 CBK CAC CAR CAQ 180.000 5.0 2 -J7U sp2_sp2_160 CAT CAC CAR NAS 180.000 5.0 2 -J7U const_151 CBL CBK CBP CBO 0.000 0.0 1 -J7U const_154 CAC CBK CBP H8 0.000 0.0 1 -J7U const_95 CBP CBK CBL CBM 0.000 0.0 1 -J7U const_98 CAC CBK CBL H12 0.000 0.0 1 -J7U const_111 CBN CBO CBP CBK 0.000 0.0 1 -J7U const_114 H9 CBO CBP H8 0.000 0.0 1 -J7U const_107 CBM CBN CBO CBP 0.000 0.0 1 -J7U const_110 H10 CBN CBO H9 0.000 0.0 1 -J7U const_103 CBL CBM CBN CBO 0.000 0.0 1 -J7U const_106 H11 CBM CBN H10 0.000 0.0 1 -J7U const_99 CBK CBL CBM CBN 0.000 0.0 1 -J7U const_102 H12 CBL CBM H11 0.000 0.0 1 -J7U const_sp2_sp2_1 CAG CAH NAI CAE 0.000 0.0 1 -J7U const_191 CAF CAE NAI CAH 0.000 0.0 1 -J7U const_131 CBS CBT CBU CBV 0.000 0.0 1 -J7U const_134 H3 CBT CBU H2 0.000 0.0 1 -J7U const_sp2_sp2_3 CAF CAG CAH NAI 0.000 0.0 1 -J7U const_sp2_sp2_6 H13 CAG CAH CAA 0.000 0.0 1 -J7U sp2_sp2_179 CAJ CAA CAH CAG 180.000 5.0 2 -J7U sp2_sp2_182 CAY CAA CAH NAI 180.000 5.0 2 -J7U const_sp2_sp2_7 CAE CAF CAG CAH 0.000 0.0 1 -J7U const_10 H14 CAF CAG H13 0.000 0.0 1 -J7U const_11 NAI CAE CAF CAG 0.000 0.0 1 -J7U const_14 CAD CAE CAF H14 0.000 0.0 1 -J7U const_155 CAQ CAR NAS CAO 0.000 0.0 1 -J7U const_29 CAP CAO NAS CAR 0.000 0.0 1 -J7U const_39 CAP CAQ CAR NAS 0.000 0.0 1 -J7U const_42 H15 CAQ CAR CAC 0.000 0.0 1 -J7U const_35 CAO CAP CAQ CAR 0.000 0.0 1 -J7U const_38 H16 CAP CAQ H15 0.000 0.0 1 -J7U const_31 NAS CAO CAP CAQ 0.000 0.0 1 -J7U const_34 CAB CAO CAP H16 0.000 0.0 1 -J7U sp2_sp2_143 CBE CAB CAO CAP 180.000 5.0 2 -J7U sp2_sp2_146 CAM CAB CAO NAS 180.000 5.0 2 -J7U sp2_sp2_139 CAO CAB CBE CBF 180.000 5.0 2 -J7U sp2_sp2_142 CAM CAB CBE CBJ 180.000 5.0 2 -J7U sp2_sp2_147 CBE CAB CAM CAL 180.000 5.0 2 -J7U sp2_sp2_150 CAO CAB CAM NAN 180.000 5.0 2 -J7U const_127 CBR CBS CBT CBU 0.000 0.0 1 -J7U const_130 H4 CBS CBT H3 0.000 0.0 1 -J7U const_135 CBF CBE CBJ CBI 0.000 0.0 1 -J7U const_138 CAB CBE CBJ H17 0.000 0.0 1 -J7U const_75 CBJ CBE CBF CBG 0.000 0.0 1 -J7U const_78 CAB CBE CBF H21 0.000 0.0 1 -J7U const_91 CBH CBI CBJ CBE 0.000 0.0 1 -J7U const_94 H18 CBI CBJ H17 0.000 0.0 1 -J7U const_87 CBG CBH CBI CBJ 0.000 0.0 1 -J7U const_90 H19 CBH CBI H18 0.000 0.0 1 -J7U const_83 CBF CBG CBH CBI 0.000 0.0 1 -J7U const_86 H20 CBG CBH H19 0.000 0.0 1 -J7U const_79 CBE CBF CBG CBH 0.000 0.0 1 -J7U const_82 H21 CBF CBG H20 0.000 0.0 1 -J7U const_15 CAL CAM NAN CAJ 0.000 0.0 1 -J7U const_169 CAK CAJ NAN CAM 0.000 0.0 1 -J7U const_17 CAK CAL CAM NAN 0.000 0.0 1 -J7U const_20 H22 CAL CAM CAB 0.000 0.0 1 -J7U const_21 CAJ CAK CAL CAM 0.000 0.0 1 -J7U const_24 H23 CAK CAL H22 0.000 0.0 1 -J7U const_25 NAN CAJ CAK CAL 0.000 0.0 1 -J7U const_28 CAA CAJ CAK H23 0.000 0.0 1 -J7U const_123 CBQ CBR CBS CBT 0.000 0.0 1 -J7U const_126 H5 CBR CBS H4 0.000 0.0 1 -J7U sp2_sp2_171 CAY CAA CAJ CAK 180.000 5.0 2 -J7U sp2_sp2_174 CAH CAA CAJ NAN 180.000 5.0 2 -J7U sp2_sp2_175 CAJ CAA CAY CAZ 180.000 5.0 2 -J7U sp2_sp2_178 CAH CAA CAY CBD 180.000 5.0 2 -J7U const_193 CAZ CAY CBD CBC 0.000 0.0 1 -J7U const_196 CAA CAY CBD H24 0.000 0.0 1 -J7U const_55 CBD CAY CAZ CBA 0.000 0.0 1 -J7U const_58 CAA CAY CAZ H28 0.000 0.0 1 -J7U const_71 CBB CBC CBD CAY 0.000 0.0 1 -J7U const_74 H25 CBC CBD H24 0.000 0.0 1 -J7U const_67 CBA CBB CBC CBD 0.000 0.0 1 -J7U const_70 H26 CBB CBC H25 0.000 0.0 1 -J7U const_63 CAZ CBA CBB CBC 0.000 0.0 1 -J7U const_66 H27 CBA CBB H26 0.000 0.0 1 -J7U const_59 CAY CAZ CBA CBB 0.000 0.0 1 -J7U const_62 H28 CAZ CBA H27 0.000 0.0 1 -J7U const_119 CBV CBQ CBR CBS 0.000 0.0 1 -J7U const_122 CAD CBQ CBR H5 0.000 0.0 1 -J7U sp2_sp2_201 CAW CAD CBQ CBR 180.000 5.0 2 -J7U sp2_sp2_204 CAE CAD CBQ CBV 180.000 5.0 2 -J7U sp2_sp2_197 CAW CAD CAE CAF 180.000 5.0 2 -J7U sp2_sp2_200 CBQ CAD CAE NAI 180.000 5.0 2 -J7U sp2_sp2_187 CAE CAD CAW CAV 180.000 5.0 2 -J7U sp2_sp2_190 CBQ CAD CAW NAX 180.000 5.0 2 -J7U const_43 CAV CAW NAX CAT 0.000 0.0 1 -J7U const_183 CAU CAV CAW NAX 0.000 0.0 1 -J7U const_186 H6 CAV CAW CAD 0.000 0.0 1 -J7U const_51 CAT CAU CAV CAW 0.000 0.0 1 -J7U const_54 H7 CAU CAV H6 0.000 0.0 1 -J7U const_47 NAX CAT CAU CAV 0.000 0.0 1 -J7U const_50 CAC CAT CAU H7 0.000 0.0 1 +J7U const_0 CBT CBU CBV CBQ 0.000 0.0 1 +J7U const_1 CAD CBQ CBV CBU 180.000 0.0 1 +J7U const_2 CAC CAT NAX CAW 180.000 0.0 1 +J7U sp2_sp2_1 CAR CAC CAT CAU 180.000 5.0 2 +J7U sp2_sp2_2 CAR CAC CBK CBL 180.000 5.0 2 +J7U sp2_sp2_3 CBK CAC CAR CAQ 180.000 5.0 2 +J7U const_3 CAC CBK CBP CBO 180.000 0.0 1 +J7U const_4 CAC CBK CBL CBM 180.000 0.0 1 +J7U const_5 CBN CBO CBP CBK 0.000 0.0 1 +J7U const_6 CBM CBN CBO CBP 0.000 0.0 1 +J7U const_7 CBL CBM CBN CBO 0.000 0.0 1 +J7U const_8 CBK CBL CBM CBN 0.000 0.0 1 +J7U const_9 CAA CAH NAI CAE 180.000 0.0 1 +J7U const_10 CAD CAE NAI CAH 180.000 0.0 1 +J7U const_11 CBS CBT CBU CBV 0.000 0.0 1 +J7U const_12 CAF CAG CAH CAA 180.000 0.0 1 +J7U sp2_sp2_4 CAJ CAA CAH NAI 0.000 5.0 2 +J7U const_13 CAE CAF CAG CAH 0.000 0.0 1 +J7U const_14 CAD CAE CAF CAG 180.000 0.0 1 +J7U const_15 CAC CAR NAS CAO 180.000 0.0 1 +J7U const_16 CAB CAO NAS CAR 180.000 0.0 1 +J7U const_17 CAP CAQ CAR CAC 180.000 0.0 1 +J7U const_18 CAO CAP CAQ CAR 0.000 0.0 1 +J7U const_19 CAB CAO CAP CAQ 180.000 0.0 1 +J7U sp2_sp2_5 CBE CAB CAO CAP 180.000 5.0 2 +J7U sp2_sp2_6 CAO CAB CBE CBF 180.000 5.0 2 +J7U sp2_sp2_7 CBE CAB CAM CAL 180.000 5.0 2 +J7U const_20 CBR CBS CBT CBU 0.000 0.0 1 +J7U const_21 CAB CBE CBJ CBI 180.000 0.0 1 +J7U const_22 CAB CBE CBF CBG 180.000 0.0 1 +J7U const_23 CBH CBI CBJ CBE 0.000 0.0 1 +J7U const_24 CBG CBH CBI CBJ 0.000 0.0 1 +J7U const_25 CBF CBG CBH CBI 0.000 0.0 1 +J7U const_26 CBE CBF CBG CBH 0.000 0.0 1 +J7U const_27 CAB CAM NAN CAJ 180.000 0.0 1 +J7U const_28 CAA CAJ NAN CAM 180.000 0.0 1 +J7U const_29 CAK CAL CAM CAB 180.000 0.0 1 +J7U const_30 CAJ CAK CAL CAM 0.000 0.0 1 +J7U const_31 CAA CAJ CAK CAL 180.000 0.0 1 +J7U const_32 CBQ CBR CBS CBT 0.000 0.0 1 +J7U sp2_sp2_8 CAY CAA CAJ CAK 180.000 5.0 2 +J7U sp2_sp2_9 CAJ CAA CAY CAZ 180.000 5.0 2 +J7U const_33 CAA CAY CBD CBC 180.000 0.0 1 +J7U const_34 CAA CAY CAZ CBA 180.000 0.0 1 +J7U const_35 CBB CBC CBD CAY 0.000 0.0 1 +J7U const_36 CBA CBB CBC CBD 0.000 0.0 1 +J7U const_37 CAZ CBA CBB CBC 0.000 0.0 1 +J7U const_38 CAY CAZ CBA CBB 0.000 0.0 1 +J7U const_39 CAD CBQ CBR CBS 180.000 0.0 1 +J7U sp2_sp2_10 CAW CAD CBQ CBR 180.000 5.0 2 +J7U sp2_sp2_11 CAW CAD CAE NAI 0.000 5.0 2 +J7U sp2_sp2_12 CAE CAD CAW NAX 0.000 5.0 2 +J7U const_40 CAD CAW NAX CAT 180.000 0.0 1 +J7U const_41 CAU CAV CAW CAD 180.000 0.0 1 +J7U const_42 CAT CAU CAV CAW 0.000 0.0 1 +J7U const_43 CAC CAT CAU CAV 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +J7U plan-13 CR 0.060 +J7U plan-13 NAS 0.060 +J7U plan-13 CAO 0.060 +J7U plan-13 CAR 0.060 +J7U plan-14 CR 0.060 +J7U plan-14 NAN 0.060 +J7U plan-14 CAM 0.060 +J7U plan-14 CAJ 0.060 +J7U plan-15 CR 0.060 +J7U plan-15 NAX 0.060 +J7U plan-15 CAT 0.060 +J7U plan-15 CAW 0.060 +J7U plan-16 CR 0.060 +J7U plan-16 NAI 0.060 +J7U plan-16 CAH 0.060 +J7U plan-16 CAE 0.060 J7U plan-1 CAD 0.020 J7U plan-1 CBQ 0.020 J7U plan-1 CBR 0.020 @@ -705,14 +680,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J7U acedrg 290 "dictionary generator" -J7U acedrg_database 12 "data source" -J7U rdkit 2019.09.1 "Chemoinformatics tool" -J7U servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J7U servalcat 0.4.62 'optimization tool' +J7U acedrg 311 'dictionary generator' +J7U 'acedrg_database' 12 'data source' +J7U rdkit 2019.09.1 'Chemoinformatics tool' +J7U servalcat 0.4.93 'optimization tool' +J7U metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J7X.cif b/j/J7X.cif index b55f4dbbed..4a3e0499aa 100644 --- a/j/J7X.cif +++ b/j/J7X.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J7X J7X Mn-5,10,15,20-Tetraphenylporphyrin NON-POLYMER 76 48 . data_comp_J7X - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J7X MN MN MN MN 2.00 31.933 9.784 -4.648 -J7X CAT CAT C CR5 0 33.522 12.365 -4.601 -J7X CAU CAU C CR15 0 33.979 13.348 -5.463 -J7X CAV CAV C CR15 0 33.408 13.160 -6.642 -J7X CAW CAW C CR5 0 32.579 12.054 -6.548 -J7X CAH CAH C CR5 0 30.243 8.472 -6.787 -J7X CAG CAG C CR15 0 29.654 8.772 -8.004 -J7X CAM CAM C CR5 0 31.415 7.447 -2.798 -J7X CAP CAP C CR15 0 33.272 9.908 -0.681 -J7X CAO CAO C CR5 0 32.696 9.263 -1.763 -J7X CAQ CAQ C CR15 0 33.771 11.059 -1.105 -J7X CBV CBV C CR16 0 32.642 11.981 -9.906 -J7X CBU CBU C CR16 0 32.606 12.678 -11.102 -J7X CBT CBT C CR16 0 31.698 13.695 -11.283 -J7X CBS CBS C CR16 0 30.824 14.020 -10.272 -J7X CBR CBR C CR16 0 30.855 13.326 -9.073 -J7X CBQ CBQ C CR6 0 31.766 12.297 -8.877 -J7X CAD CAD C C 0 31.804 11.542 -7.578 -J7X NAX NAX N NRD5 0 32.645 11.526 -5.269 -J7X CAC CAC C C 0 33.890 12.230 -3.269 -J7X CBK CBK C CR6 0 34.746 13.306 -2.663 -J7X CBP CBP C CR16 0 34.171 14.437 -2.099 -J7X CBO CBO C CR16 0 34.962 15.427 -1.541 -J7X CBN CBN C CR16 0 36.332 15.299 -1.539 -J7X CBM CBM C CR16 0 36.916 14.184 -2.094 -J7X CBL CBL C CR16 0 36.130 13.191 -2.654 -J7X NAI NAI N NRD5 -1 31.127 9.477 -6.432 -J7X CAF CAF C CR15 0 30.153 9.923 -8.430 -J7X CAE CAE C CR5 0 31.065 10.371 -7.488 -J7X NAS NAS N NRD5 -1 32.826 10.045 -2.899 -J7X CAR CAR C CR5 0 33.518 11.164 -2.463 -J7X CAB CAB C C 0 32.070 8.026 -1.720 -J7X CBE CBE C CR6 0 32.092 7.267 -0.424 -J7X CBJ CBJ C CR16 0 33.155 6.432 -0.107 -J7X CBI CBI C CR16 0 33.172 5.734 1.089 -J7X CBH CBH C CR16 0 32.131 5.861 1.979 -J7X CBG CBG C CR16 0 31.070 6.684 1.679 -J7X CBF CBF C CR16 0 31.048 7.385 0.484 -J7X NAN NAN N NRD5 0 31.140 8.091 -3.993 -J7X CAL CAL C CR15 0 30.948 6.145 -2.847 -J7X CAK CAK C CR15 0 30.376 5.957 -4.027 -J7X CAJ CAJ C CR5 0 30.471 7.138 -4.744 -J7X CAA CAA C C 0 29.983 7.342 -6.026 -J7X CAY CAY C CR6 0 29.116 6.271 -6.627 -J7X CBD CBD C CR16 0 29.666 5.280 -7.429 -J7X CBC CBC C CR16 0 28.864 4.295 -7.981 -J7X CBB CBB C CR16 0 27.510 4.288 -7.739 -J7X CBA CBA C CR16 0 26.951 5.264 -6.946 -J7X CAZ CAZ C CR16 0 27.748 6.252 -6.391 -J7X H1 H1 H H 0 34.590 14.035 -5.252 -J7X H2 H2 H H 0 33.545 13.691 -7.409 -J7X H3 H3 H H 0 29.012 8.252 -8.457 -J7X H4 H4 H H 0 33.309 9.587 0.205 -J7X H5 H5 H H 0 34.220 11.692 -0.571 -J7X H6 H6 H H 0 33.267 11.285 -9.790 -J7X H7 H7 H H 0 33.206 12.454 -11.795 -J7X H8 H8 H H 0 31.675 14.170 -12.099 -J7X H9 H9 H H 0 30.201 14.718 -10.394 -J7X H10 H10 H H 0 30.253 13.555 -8.386 -J7X H11 H11 H H 0 33.234 14.532 -2.096 -J7X H12 H12 H H 0 34.560 16.190 -1.161 -J7X H13 H13 H H 0 36.870 15.975 -1.158 -J7X H14 H14 H H 0 37.855 14.095 -2.094 -J7X H15 H15 H H 0 36.538 12.430 -3.032 -J7X H16 H16 H H 0 29.924 10.357 -9.235 -J7X H17 H17 H H 0 33.872 6.339 -0.712 -J7X H18 H18 H H 0 33.899 5.169 1.293 -J7X H19 H19 H H 0 32.144 5.384 2.793 -J7X H20 H20 H H 0 30.356 6.773 2.288 -J7X H21 H21 H H 0 30.318 7.947 0.286 -J7X H22 H22 H H 0 31.020 5.500 -2.163 -J7X H23 H23 H H 0 29.974 5.157 -4.321 -J7X H24 H24 H H 0 30.592 5.278 -7.599 -J7X H25 H25 H H 0 29.249 3.627 -8.525 -J7X H26 H26 H H 0 26.966 3.616 -8.116 -J7X H27 H27 H H 0 26.023 5.260 -6.779 -J7X H28 H28 H H 0 27.358 6.916 -5.849 +J7X MN MN MN MN 2.00 31.880 9.786 -4.615 +J7X CAT CAT C CR5 0 33.391 12.493 -4.533 +J7X CAU CAU C CR15 0 33.858 13.460 -5.416 +J7X CAV CAV C CR15 0 33.281 13.274 -6.599 +J7X CAW CAW C CR5 0 32.423 12.182 -6.509 +J7X CAH CAH C CR5 0 30.372 8.311 -6.930 +J7X CAG CAG C CR15 0 30.039 8.482 -8.267 +J7X CAM CAM C CR5 0 31.277 7.427 -2.713 +J7X CAP CAP C CR15 0 33.268 9.907 -0.552 +J7X CAO CAO C CR5 0 32.640 9.274 -1.617 +J7X CAQ CAQ C CR15 0 33.740 11.077 -0.966 +J7X CBV CBV C CR16 0 31.962 12.081 -10.043 +J7X CBU CBU C CR16 0 31.852 12.884 -11.166 +J7X CBT CBT C CR16 0 31.247 14.114 -11.080 +J7X CBS CBS C CR16 0 30.764 14.553 -9.871 +J7X CBR CBR C CR16 0 30.874 13.755 -8.744 +J7X CBQ CBQ C CR6 0 31.532 12.527 -8.795 +J7X CAD CAD C C 0 31.607 11.652 -7.564 +J7X NAX NAX N NRD5 1 32.504 11.685 -5.221 +J7X CAC CAC C C 0 33.769 12.349 -3.156 +J7X CBK CBK C CR6 0 34.471 13.513 -2.493 +J7X CBP CBP C CR16 0 33.941 14.801 -2.541 +J7X CBO CBO C CR16 0 34.610 15.870 -1.968 +J7X CBN CBN C CR16 0 35.855 15.691 -1.415 +J7X CBM CBM C CR16 0 36.427 14.441 -1.416 +J7X CBL CBL C CR16 0 35.762 13.369 -1.987 +J7X NAI NAI N NRD5 -1 31.012 9.465 -6.504 +J7X CAF CAF C CR15 0 30.427 9.692 -8.654 +J7X CAE CAE C CR5 0 31.056 10.325 -7.590 +J7X NAS NAS N NRD5 -1 32.742 10.105 -2.722 +J7X CAR CAR C CR5 0 33.448 11.226 -2.318 +J7X CAB CAB C C 0 31.991 7.993 -1.612 +J7X CBE CBE C CR6 0 32.272 7.079 -0.440 +J7X CBJ CBJ C CR16 0 32.809 5.805 -0.626 +J7X CBI CBI C CR16 0 33.021 4.957 0.449 +J7X CBH CBH C CR16 0 32.619 5.323 1.710 +J7X CBG CBG C CR16 0 32.022 6.545 1.906 +J7X CBF CBF C CR16 0 31.809 7.397 0.835 +J7X NAN NAN N NRD5 1 31.263 7.886 -4.013 +J7X CAL CAL C CR15 0 30.348 6.402 -2.611 +J7X CAK CAK C CR15 0 29.844 6.164 -3.818 +J7X CAJ CAJ C CR5 0 30.439 7.036 -4.726 +J7X CAA CAA C C 0 30.131 7.148 -6.122 +J7X CAY CAY C CR6 0 29.380 5.994 -6.748 +J7X CBD CBD C CR16 0 29.870 4.691 -6.676 +J7X CBC CBC C CR16 0 29.157 3.631 -7.210 +J7X CBB CBB C CR16 0 27.908 3.835 -7.745 +J7X CBA CBA C CR16 0 27.374 5.101 -7.764 +J7X CAZ CAZ C CR16 0 28.083 6.165 -7.231 +J7X H1 H1 H H 0 34.490 14.131 -5.218 +J7X H2 H2 H H 0 33.437 13.797 -7.367 +J7X H3 H3 H H 0 29.599 7.854 -8.814 +J7X H4 H4 H H 0 33.346 9.573 0.323 +J7X H5 H5 H H 0 34.206 11.692 -0.428 +J7X H6 H6 H H 0 32.394 11.247 -10.113 +J7X H7 H7 H H 0 32.184 12.580 -11.994 +J7X H8 H8 H H 0 31.163 14.656 -11.849 +J7X H9 H9 H H 0 30.348 15.397 -9.809 +J7X H10 H10 H H 0 30.550 14.072 -7.919 +J7X H11 H11 H H 0 33.081 14.934 -2.901 +J7X H12 H12 H H 0 34.215 16.726 -1.969 +J7X H13 H13 H H 0 36.315 16.423 -1.036 +J7X H14 H14 H H 0 37.281 14.315 -1.037 +J7X H15 H15 H H 0 36.158 12.515 -1.966 +J7X H16 H16 H H 0 30.309 10.046 -9.518 +J7X H17 H17 H H 0 33.108 5.548 -1.482 +J7X H18 H18 H H 0 33.430 4.119 0.311 +J7X H19 H19 H H 0 32.752 4.738 2.439 +J7X H20 H20 H H 0 31.745 6.800 2.770 +J7X H21 H21 H H 0 31.415 8.239 0.986 +J7X H22 H22 H H 0 30.135 5.928 -1.824 +J7X H23 H23 H H 0 29.211 5.496 -4.023 +J7X H24 H24 H H 0 30.733 4.541 -6.329 +J7X H25 H25 H H 0 29.526 2.763 -7.196 +J7X H26 H26 H H 0 27.419 3.109 -8.097 +J7X H27 H27 H H 0 26.517 5.245 -8.129 +J7X H28 H28 H H 0 27.713 7.030 -7.265 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J7X NAI MN SING n 1.91 0.02 1.91 0.02 -J7X NAX MN SING n 1.91 0.02 1.91 0.02 -J7X MN NAN SING n 1.91 0.02 1.91 0.02 -J7X MN NAS SING n 1.91 0.02 1.91 0.02 +J7X NAI MN SINGLE n 2.05 0.05 2.05 0.05 +J7X NAX MN SINGLE n 2.05 0.05 2.05 0.05 +J7X MN NAN SINGLE n 2.05 0.05 2.05 0.05 +J7X MN NAS SINGLE n 2.05 0.05 2.05 0.05 J7X CBU CBT SINGLE y 1.376 0.0151 1.376 0.0151 J7X CBT CBS DOUBLE y 1.376 0.0130 1.376 0.0130 J7X CBV CBU DOUBLE y 1.385 0.0100 1.385 0.0100 @@ -286,148 +285,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J7X CAU CAT NAX 108.433 1.50 -J7X CAU CAT CAC 128.970 3.00 -J7X NAX CAT CAC 122.598 3.00 -J7X CAV CAU CAT 108.440 3.00 -J7X CAV CAU H1 126.244 1.50 -J7X CAT CAU H1 125.316 3.00 -J7X CAW CAV CAU 108.440 3.00 -J7X CAW CAV H2 125.316 3.00 -J7X CAU CAV H2 126.244 1.50 -J7X CAD CAW CAV 128.970 3.00 -J7X CAD CAW NAX 122.598 3.00 -J7X CAV CAW NAX 108.433 1.50 -J7X CAG CAH NAI 108.433 1.50 -J7X CAG CAH CAA 128.970 3.00 -J7X NAI CAH CAA 122.598 3.00 -J7X CAF CAG CAH 108.440 3.00 -J7X CAF CAG H3 126.244 1.50 -J7X CAH CAG H3 125.316 3.00 -J7X NAN CAM CAL 108.433 1.50 -J7X NAN CAM CAB 122.598 3.00 -J7X CAL CAM CAB 128.970 3.00 -J7X CAO CAP CAQ 108.440 3.00 -J7X CAO CAP H4 125.316 3.00 -J7X CAQ CAP H4 126.244 1.50 -J7X NAS CAO CAB 122.598 3.00 -J7X NAS CAO CAP 108.433 1.50 -J7X CAB CAO CAP 128.970 3.00 -J7X CAR CAQ CAP 108.440 3.00 -J7X CAR CAQ H5 125.316 3.00 -J7X CAP CAQ H5 126.244 1.50 -J7X CBU CBV CBQ 120.559 1.50 -J7X CBU CBV H6 119.724 1.50 -J7X CBQ CBV H6 119.717 1.50 -J7X CBT CBU CBV 120.230 1.50 -J7X CBT CBU H7 119.940 1.50 -J7X CBV CBU H7 119.830 1.50 -J7X CBU CBT CBS 119.922 1.50 -J7X CBU CBT H8 120.039 1.50 -J7X CBS CBT H8 120.039 1.50 -J7X CBT CBS CBR 120.230 1.50 -J7X CBT CBS H9 119.940 1.50 -J7X CBR CBS H9 119.830 1.50 -J7X CBS CBR CBQ 120.559 1.50 -J7X CBS CBR H10 119.724 1.50 -J7X CBQ CBR H10 119.717 1.50 -J7X CBV CBQ CBR 118.500 1.50 -J7X CBV CBQ CAD 120.750 1.50 -J7X CBR CBQ CAD 120.750 1.50 -J7X CBQ CAD CAE 116.754 3.00 -J7X CBQ CAD CAW 116.754 3.00 -J7X CAE CAD CAW 126.493 3.00 -J7X CAW NAX CAT 106.256 1.50 -J7X CAT CAC CBK 116.754 3.00 -J7X CAT CAC CAR 126.493 3.00 -J7X CBK CAC CAR 116.754 3.00 -J7X CAC CBK CBP 120.750 1.50 -J7X CAC CBK CBL 120.750 1.50 -J7X CBP CBK CBL 118.500 1.50 -J7X CBK CBP CBO 120.559 1.50 -J7X CBK CBP H11 119.717 1.50 -J7X CBO CBP H11 119.724 1.50 -J7X CBP CBO CBN 120.230 1.50 -J7X CBP CBO H12 119.830 1.50 -J7X CBN CBO H12 119.940 1.50 -J7X CBO CBN CBM 119.922 1.50 -J7X CBO CBN H13 120.039 1.50 -J7X CBM CBN H13 120.039 1.50 -J7X CBL CBM CBN 120.230 1.50 -J7X CBL CBM H14 119.830 1.50 -J7X CBN CBM H14 119.940 1.50 -J7X CBK CBL CBM 120.559 1.50 -J7X CBK CBL H15 119.717 1.50 -J7X CBM CBL H15 119.724 1.50 -J7X CAE NAI CAH 106.256 1.50 -J7X CAG CAF CAE 108.440 3.00 -J7X CAG CAF H16 126.244 1.50 -J7X CAE CAF H16 125.316 3.00 -J7X CAF CAE CAD 128.970 3.00 -J7X CAF CAE NAI 108.433 1.50 -J7X CAD CAE NAI 122.598 3.00 -J7X CAR NAS CAO 106.256 1.50 -J7X CAC CAR NAS 122.598 3.00 -J7X CAC CAR CAQ 128.970 3.00 -J7X NAS CAR CAQ 108.433 1.50 -J7X CAM CAB CAO 126.493 3.00 -J7X CAM CAB CBE 116.754 3.00 -J7X CAO CAB CBE 116.754 3.00 -J7X CAB CBE CBJ 120.750 1.50 -J7X CAB CBE CBF 120.750 1.50 -J7X CBJ CBE CBF 118.500 1.50 -J7X CBE CBJ CBI 120.559 1.50 -J7X CBE CBJ H17 119.717 1.50 -J7X CBI CBJ H17 119.724 1.50 -J7X CBJ CBI CBH 120.230 1.50 -J7X CBJ CBI H18 119.830 1.50 -J7X CBH CBI H18 119.940 1.50 -J7X CBI CBH CBG 119.922 1.50 -J7X CBI CBH H19 120.039 1.50 -J7X CBG CBH H19 120.039 1.50 -J7X CBF CBG CBH 120.230 1.50 -J7X CBF CBG H20 119.830 1.50 -J7X CBH CBG H20 119.940 1.50 -J7X CBE CBF CBG 120.559 1.50 -J7X CBE CBF H21 119.717 1.50 -J7X CBG CBF H21 119.724 1.50 -J7X CAJ NAN CAM 106.256 1.50 -J7X CAK CAL CAM 108.440 3.00 -J7X CAK CAL H22 126.244 1.50 -J7X CAM CAL H22 125.316 3.00 -J7X CAJ CAK CAL 108.440 3.00 -J7X CAJ CAK H23 125.316 3.00 -J7X CAL CAK H23 126.244 1.50 -J7X CAA CAJ NAN 122.598 3.00 -J7X CAA CAJ CAK 128.970 3.00 -J7X NAN CAJ CAK 108.433 1.50 -J7X CAH CAA CAY 116.754 3.00 -J7X CAH CAA CAJ 126.493 3.00 -J7X CAY CAA CAJ 116.754 3.00 -J7X CBD CAY CAZ 118.500 1.50 -J7X CBD CAY CAA 120.750 1.50 -J7X CAZ CAY CAA 120.750 1.50 -J7X CBC CBD CAY 120.559 1.50 -J7X CBC CBD H24 119.724 1.50 -J7X CAY CBD H24 119.717 1.50 -J7X CBB CBC CBD 120.230 1.50 -J7X CBB CBC H25 119.940 1.50 -J7X CBD CBC H25 119.830 1.50 -J7X CBC CBB CBA 119.922 1.50 -J7X CBC CBB H26 120.039 1.50 -J7X CBA CBB H26 120.039 1.50 -J7X CBB CBA CAZ 120.230 1.50 -J7X CBB CBA H27 119.940 1.50 -J7X CAZ CBA H27 119.830 1.50 -J7X CBA CAZ CAY 120.559 1.50 -J7X CBA CAZ H28 119.724 1.50 -J7X CAY CAZ H28 119.717 1.50 -J7X NAS MN NAX 90.000 6.000 -J7X NAS MN NAI 180.000 6.000 -J7X NAS MN NAN 90.000 6.000 -J7X NAX MN NAI 90.000 6.000 -J7X NAX MN NAN 180.000 6.000 -J7X NAI MN NAN 90.000 6.000 +J7X MN NAI CAE 126.8720 5.0 +J7X MN NAI CAH 126.8720 5.0 +J7X MN NAX CAW 126.8720 5.0 +J7X MN NAX CAT 126.8720 5.0 +J7X MN NAN CAJ 126.8720 5.0 +J7X MN NAN CAM 126.8720 5.0 +J7X MN NAS CAR 126.8720 5.0 +J7X MN NAS CAO 126.8720 5.0 +J7X CAU CAT NAX 108.433 1.50 +J7X CAU CAT CAC 128.970 3.00 +J7X NAX CAT CAC 122.598 3.00 +J7X CAV CAU CAT 108.440 3.00 +J7X CAV CAU H1 126.244 1.50 +J7X CAT CAU H1 125.316 3.00 +J7X CAW CAV CAU 108.440 3.00 +J7X CAW CAV H2 125.316 3.00 +J7X CAU CAV H2 126.244 1.50 +J7X CAD CAW CAV 128.970 3.00 +J7X CAD CAW NAX 122.598 3.00 +J7X CAV CAW NAX 108.433 1.50 +J7X CAG CAH NAI 108.433 1.50 +J7X CAG CAH CAA 128.970 3.00 +J7X NAI CAH CAA 122.598 3.00 +J7X CAF CAG CAH 108.440 3.00 +J7X CAF CAG H3 126.244 1.50 +J7X CAH CAG H3 125.316 3.00 +J7X NAN CAM CAL 108.433 1.50 +J7X NAN CAM CAB 122.598 3.00 +J7X CAL CAM CAB 128.970 3.00 +J7X CAO CAP CAQ 108.440 3.00 +J7X CAO CAP H4 125.316 3.00 +J7X CAQ CAP H4 126.244 1.50 +J7X NAS CAO CAB 122.598 3.00 +J7X NAS CAO CAP 108.433 1.50 +J7X CAB CAO CAP 128.970 3.00 +J7X CAR CAQ CAP 108.440 3.00 +J7X CAR CAQ H5 125.316 3.00 +J7X CAP CAQ H5 126.244 1.50 +J7X CBU CBV CBQ 120.559 1.50 +J7X CBU CBV H6 119.724 1.50 +J7X CBQ CBV H6 119.717 1.50 +J7X CBT CBU CBV 120.230 1.50 +J7X CBT CBU H7 119.940 1.50 +J7X CBV CBU H7 119.830 1.50 +J7X CBU CBT CBS 119.922 1.50 +J7X CBU CBT H8 120.039 1.50 +J7X CBS CBT H8 120.039 1.50 +J7X CBT CBS CBR 120.230 1.50 +J7X CBT CBS H9 119.940 1.50 +J7X CBR CBS H9 119.830 1.50 +J7X CBS CBR CBQ 120.559 1.50 +J7X CBS CBR H10 119.724 1.50 +J7X CBQ CBR H10 119.717 1.50 +J7X CBV CBQ CBR 118.500 1.50 +J7X CBV CBQ CAD 120.750 1.50 +J7X CBR CBQ CAD 120.750 1.50 +J7X CBQ CAD CAE 116.754 3.00 +J7X CBQ CAD CAW 116.754 3.00 +J7X CAE CAD CAW 126.493 3.00 +J7X CAW NAX CAT 106.256 1.50 +J7X CAT CAC CBK 116.754 3.00 +J7X CAT CAC CAR 126.493 3.00 +J7X CBK CAC CAR 116.754 3.00 +J7X CAC CBK CBP 120.750 1.50 +J7X CAC CBK CBL 120.750 1.50 +J7X CBP CBK CBL 118.500 1.50 +J7X CBK CBP CBO 120.559 1.50 +J7X CBK CBP H11 119.717 1.50 +J7X CBO CBP H11 119.724 1.50 +J7X CBP CBO CBN 120.230 1.50 +J7X CBP CBO H12 119.830 1.50 +J7X CBN CBO H12 119.940 1.50 +J7X CBO CBN CBM 119.922 1.50 +J7X CBO CBN H13 120.039 1.50 +J7X CBM CBN H13 120.039 1.50 +J7X CBL CBM CBN 120.230 1.50 +J7X CBL CBM H14 119.830 1.50 +J7X CBN CBM H14 119.940 1.50 +J7X CBK CBL CBM 120.559 1.50 +J7X CBK CBL H15 119.717 1.50 +J7X CBM CBL H15 119.724 1.50 +J7X CAE NAI CAH 106.256 1.50 +J7X CAG CAF CAE 108.440 3.00 +J7X CAG CAF H16 126.244 1.50 +J7X CAE CAF H16 125.316 3.00 +J7X CAF CAE CAD 128.970 3.00 +J7X CAF CAE NAI 108.433 1.50 +J7X CAD CAE NAI 122.598 3.00 +J7X CAR NAS CAO 106.256 1.50 +J7X CAC CAR NAS 122.598 3.00 +J7X CAC CAR CAQ 128.970 3.00 +J7X NAS CAR CAQ 108.433 1.50 +J7X CAM CAB CAO 126.493 3.00 +J7X CAM CAB CBE 116.754 3.00 +J7X CAO CAB CBE 116.754 3.00 +J7X CAB CBE CBJ 120.750 1.50 +J7X CAB CBE CBF 120.750 1.50 +J7X CBJ CBE CBF 118.500 1.50 +J7X CBE CBJ CBI 120.559 1.50 +J7X CBE CBJ H17 119.717 1.50 +J7X CBI CBJ H17 119.724 1.50 +J7X CBJ CBI CBH 120.230 1.50 +J7X CBJ CBI H18 119.830 1.50 +J7X CBH CBI H18 119.940 1.50 +J7X CBI CBH CBG 119.922 1.50 +J7X CBI CBH H19 120.039 1.50 +J7X CBG CBH H19 120.039 1.50 +J7X CBF CBG CBH 120.230 1.50 +J7X CBF CBG H20 119.830 1.50 +J7X CBH CBG H20 119.940 1.50 +J7X CBE CBF CBG 120.559 1.50 +J7X CBE CBF H21 119.717 1.50 +J7X CBG CBF H21 119.724 1.50 +J7X CAJ NAN CAM 106.256 1.50 +J7X CAK CAL CAM 108.440 3.00 +J7X CAK CAL H22 126.244 1.50 +J7X CAM CAL H22 125.316 3.00 +J7X CAJ CAK CAL 108.440 3.00 +J7X CAJ CAK H23 125.316 3.00 +J7X CAL CAK H23 126.244 1.50 +J7X CAA CAJ NAN 122.598 3.00 +J7X CAA CAJ CAK 128.970 3.00 +J7X NAN CAJ CAK 108.433 1.50 +J7X CAH CAA CAY 116.754 3.00 +J7X CAH CAA CAJ 126.493 3.00 +J7X CAY CAA CAJ 116.754 3.00 +J7X CBD CAY CAZ 118.500 1.50 +J7X CBD CAY CAA 120.750 1.50 +J7X CAZ CAY CAA 120.750 1.50 +J7X CBC CBD CAY 120.559 1.50 +J7X CBC CBD H24 119.724 1.50 +J7X CAY CBD H24 119.717 1.50 +J7X CBB CBC CBD 120.230 1.50 +J7X CBB CBC H25 119.940 1.50 +J7X CBD CBC H25 119.830 1.50 +J7X CBC CBB CBA 119.922 1.50 +J7X CBC CBB H26 120.039 1.50 +J7X CBA CBB H26 120.039 1.50 +J7X CBB CBA CAZ 120.230 1.50 +J7X CBB CBA H27 119.940 1.50 +J7X CAZ CBA H27 119.830 1.50 +J7X CBA CAZ CAY 120.559 1.50 +J7X CBA CAZ H28 119.724 1.50 +J7X CAY CAZ H28 119.717 1.50 +J7X NAS MN NAX 90.04 7.36 +J7X NAS MN NAI 180.0 8.95 +J7X NAS MN NAN 90.04 7.36 +J7X NAX MN NAI 90.04 7.36 +J7X NAX MN NAN 180.0 8.95 +J7X NAI MN NAN 90.04 7.36 loop_ _chem_comp_tor.comp_id @@ -439,116 +446,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J7X const_39 NAX CAT CAU CAV 0.000 0.0 1 -J7X const_42 CAC CAT CAU H1 0.000 0.0 1 -J7X const_167 CAU CAT NAX CAW 0.000 0.0 1 -J7X sp2_sp2_169 CBK CAC CAT CAU 180.000 5.0 2 -J7X sp2_sp2_172 CAR CAC CAT NAX 180.000 5.0 2 -J7X const_113 CBT CBU CBV CBQ 0.000 0.0 1 -J7X const_116 H7 CBU CBV H6 0.000 0.0 1 -J7X const_133 CBR CBQ CBV CBU 0.000 0.0 1 -J7X const_136 CAD CBQ CBV H6 0.000 0.0 1 -J7X const_117 CBS CBT CBU CBV 0.000 0.0 1 -J7X const_120 H8 CBT CBU H7 0.000 0.0 1 -J7X const_121 CBR CBS CBT CBU 0.000 0.0 1 -J7X const_124 H9 CBS CBT H8 0.000 0.0 1 -J7X const_125 CBQ CBR CBS CBT 0.000 0.0 1 -J7X const_128 H10 CBR CBS H9 0.000 0.0 1 -J7X const_129 CBV CBQ CBR CBS 0.000 0.0 1 -J7X const_132 CAD CBQ CBR H10 0.000 0.0 1 -J7X sp2_sp2_137 CAE CAD CBQ CBV 180.000 5.0 2 -J7X sp2_sp2_140 CAW CAD CBQ CBR 180.000 5.0 2 -J7X sp2_sp2_141 CBQ CAD CAE CAF 180.000 5.0 2 -J7X sp2_sp2_144 CAW CAD CAE NAI 180.000 5.0 2 -J7X sp2_sp2_173 CAT CAC CBK CBP 180.000 5.0 2 -J7X sp2_sp2_176 CAR CAC CBK CBL 180.000 5.0 2 -J7X sp2_sp2_177 CAT CAC CAR CAQ 180.000 5.0 2 -J7X sp2_sp2_180 CBK CAC CAR NAS 180.000 5.0 2 -J7X const_93 CBL CBK CBP CBO 0.000 0.0 1 -J7X const_96 CAC CBK CBP H11 0.000 0.0 1 -J7X const_189 CBP CBK CBL CBM 0.000 0.0 1 -J7X const_192 CAC CBK CBL H15 0.000 0.0 1 -J7X const_43 CAT CAU CAV CAW 0.000 0.0 1 -J7X const_46 H1 CAU CAV H2 0.000 0.0 1 -J7X const_97 CBN CBO CBP CBK 0.000 0.0 1 -J7X const_100 H12 CBO CBP H11 0.000 0.0 1 -J7X const_101 CBM CBN CBO CBP 0.000 0.0 1 -J7X const_104 H13 CBN CBO H12 0.000 0.0 1 -J7X const_105 CBL CBM CBN CBO 0.000 0.0 1 -J7X const_108 H14 CBM CBN H13 0.000 0.0 1 -J7X const_109 CBK CBL CBM CBN 0.000 0.0 1 -J7X const_112 H15 CBL CBM H14 0.000 0.0 1 -J7X const_13 CAF CAE NAI CAH 0.000 0.0 1 -J7X const_sp2_sp2_9 NAI CAE CAF CAG 0.000 0.0 1 -J7X const_12 CAD CAE CAF H16 0.000 0.0 1 -J7X const_33 CAQ CAR NAS CAO 0.000 0.0 1 -J7X const_47 CAU CAV CAW NAX 0.000 0.0 1 -J7X const_50 H2 CAV CAW CAD 0.000 0.0 1 -J7X sp2_sp2_197 CAM CAB CBE CBJ 180.000 5.0 2 -J7X sp2_sp2_200 CAO CAB CBE CBF 180.000 5.0 2 -J7X const_73 CBF CBE CBJ CBI 0.000 0.0 1 -J7X const_76 CAB CBE CBJ H17 0.000 0.0 1 -J7X const_205 CBJ CBE CBF CBG 0.000 0.0 1 -J7X const_208 CAB CBE CBF H21 0.000 0.0 1 -J7X const_77 CBH CBI CBJ CBE 0.000 0.0 1 -J7X const_80 H18 CBI CBJ H17 0.000 0.0 1 -J7X const_81 CBG CBH CBI CBJ 0.000 0.0 1 -J7X const_84 H19 CBH CBI H18 0.000 0.0 1 -J7X const_85 CBF CBG CBH CBI 0.000 0.0 1 -J7X const_88 H20 CBG CBH H19 0.000 0.0 1 -J7X const_89 CBE CBF CBG CBH 0.000 0.0 1 -J7X const_92 H21 CBF CBG H20 0.000 0.0 1 -J7X const_17 CAK CAJ NAN CAM 0.000 0.0 1 -J7X const_23 CAJ CAK CAL CAM 0.000 0.0 1 -J7X const_26 H23 CAK CAL H22 0.000 0.0 1 -J7X const_19 NAN CAJ CAK CAL 0.000 0.0 1 -J7X const_22 CAA CAJ CAK H23 0.000 0.0 1 -J7X sp2_sp2_145 CBQ CAD CAW CAV 180.000 5.0 2 -J7X sp2_sp2_148 CAE CAD CAW NAX 180.000 5.0 2 -J7X const_51 CAV CAW NAX CAT 0.000 0.0 1 -J7X sp2_sp2_163 CAH CAA CAJ CAK 180.000 5.0 2 -J7X sp2_sp2_166 CAY CAA CAJ NAN 180.000 5.0 2 -J7X sp2_sp2_159 CAH CAA CAY CBD 180.000 5.0 2 -J7X sp2_sp2_162 CAJ CAA CAY CAZ 180.000 5.0 2 -J7X const_53 CAZ CAY CBD CBC 0.000 0.0 1 -J7X const_56 CAA CAY CBD H24 0.000 0.0 1 -J7X const_155 CBD CAY CAZ CBA 0.000 0.0 1 -J7X const_158 CAA CAY CAZ H28 0.000 0.0 1 -J7X const_57 CBB CBC CBD CAY 0.000 0.0 1 -J7X const_60 H25 CBC CBD H24 0.000 0.0 1 -J7X const_61 CBA CBB CBC CBD 0.000 0.0 1 -J7X const_64 H26 CBB CBC H25 0.000 0.0 1 -J7X const_65 CAZ CBA CBB CBC 0.000 0.0 1 -J7X const_68 H27 CBA CBB H26 0.000 0.0 1 -J7X const_69 CAY CAZ CBA CBB 0.000 0.0 1 -J7X const_72 H28 CAZ CBA H27 0.000 0.0 1 -J7X const_149 CAG CAH NAI CAE 0.000 0.0 1 -J7X sp2_sp2_151 CAY CAA CAH CAG 180.000 5.0 2 -J7X sp2_sp2_154 CAJ CAA CAH NAI 180.000 5.0 2 -J7X const_sp2_sp2_1 CAF CAG CAH NAI 0.000 0.0 1 -J7X const_sp2_sp2_4 H3 CAG CAH CAA 0.000 0.0 1 -J7X const_sp2_sp2_5 CAE CAF CAG CAH 0.000 0.0 1 -J7X const_sp2_sp2_8 H16 CAF CAG H3 0.000 0.0 1 -J7X sp2_sp2_185 CAO CAB CAM CAL 180.000 5.0 2 -J7X sp2_sp2_188 CBE CAB CAM NAN 180.000 5.0 2 -J7X const_15 CAL CAM NAN CAJ 0.000 0.0 1 -J7X const_181 CAK CAL CAM NAN 0.000 0.0 1 -J7X const_184 H22 CAL CAM CAB 0.000 0.0 1 -J7X const_27 NAS CAO CAP CAQ 0.000 0.0 1 -J7X const_30 CAB CAO CAP H4 0.000 0.0 1 -J7X const_201 CAO CAP CAQ CAR 0.000 0.0 1 -J7X const_204 H4 CAP CAQ H5 0.000 0.0 1 -J7X const_31 CAP CAO NAS CAR 0.000 0.0 1 -J7X sp2_sp2_193 CAM CAB CAO CAP 180.000 5.0 2 -J7X sp2_sp2_196 CBE CAB CAO NAS 180.000 5.0 2 -J7X const_35 CAP CAQ CAR NAS 0.000 0.0 1 -J7X const_38 H5 CAQ CAR CAC 0.000 0.0 1 +J7X const_0 CAC CAT CAU CAV 180.000 0.0 1 +J7X const_1 CAC CAT NAX CAW 180.000 0.0 1 +J7X sp2_sp2_1 CBK CAC CAT CAU 180.000 5.0 2 +J7X const_2 CBT CBU CBV CBQ 0.000 0.0 1 +J7X const_3 CAD CBQ CBV CBU 180.000 0.0 1 +J7X const_4 CBS CBT CBU CBV 0.000 0.0 1 +J7X const_5 CBR CBS CBT CBU 0.000 0.0 1 +J7X const_6 CBQ CBR CBS CBT 0.000 0.0 1 +J7X const_7 CAD CBQ CBR CBS 180.000 0.0 1 +J7X sp2_sp2_2 CAE CAD CBQ CBV 180.000 5.0 2 +J7X sp2_sp2_3 CBQ CAD CAE CAF 180.000 5.0 2 +J7X sp2_sp2_4 CAT CAC CBK CBP 180.000 5.0 2 +J7X sp2_sp2_5 CAT CAC CAR NAS 0.000 5.0 2 +J7X const_8 CAC CBK CBP CBO 180.000 0.0 1 +J7X const_9 CAC CBK CBL CBM 180.000 0.0 1 +J7X const_10 CAT CAU CAV CAW 0.000 0.0 1 +J7X const_11 CBN CBO CBP CBK 0.000 0.0 1 +J7X const_12 CBM CBN CBO CBP 0.000 0.0 1 +J7X const_13 CBL CBM CBN CBO 0.000 0.0 1 +J7X const_14 CBK CBL CBM CBN 0.000 0.0 1 +J7X const_15 CAD CAE NAI CAH 180.000 0.0 1 +J7X const_16 CAD CAE CAF CAG 180.000 0.0 1 +J7X const_17 CAC CAR NAS CAO 180.000 0.0 1 +J7X const_18 CAU CAV CAW CAD 180.000 0.0 1 +J7X sp2_sp2_6 CAM CAB CBE CBJ 180.000 5.0 2 +J7X const_19 CAB CBE CBJ CBI 180.000 0.0 1 +J7X const_20 CAB CBE CBF CBG 180.000 0.0 1 +J7X const_21 CBH CBI CBJ CBE 0.000 0.0 1 +J7X const_22 CBG CBH CBI CBJ 0.000 0.0 1 +J7X const_23 CBF CBG CBH CBI 0.000 0.0 1 +J7X const_24 CBE CBF CBG CBH 0.000 0.0 1 +J7X const_25 CAA CAJ NAN CAM 180.000 0.0 1 +J7X const_26 CAJ CAK CAL CAM 0.000 0.0 1 +J7X const_27 CAA CAJ CAK CAL 180.000 0.0 1 +J7X sp2_sp2_7 CBQ CAD CAW CAV 180.000 5.0 2 +J7X const_28 CAD CAW NAX CAT 180.000 0.0 1 +J7X sp2_sp2_8 CAH CAA CAJ NAN 0.000 5.0 2 +J7X sp2_sp2_9 CAH CAA CAY CBD 180.000 5.0 2 +J7X const_29 CAA CAY CBD CBC 180.000 0.0 1 +J7X const_30 CAA CAY CAZ CBA 180.000 0.0 1 +J7X const_31 CBB CBC CBD CAY 0.000 0.0 1 +J7X const_32 CBA CBB CBC CBD 0.000 0.0 1 +J7X const_33 CAZ CBA CBB CBC 0.000 0.0 1 +J7X const_34 CAY CAZ CBA CBB 0.000 0.0 1 +J7X const_35 CAA CAH NAI CAE 180.000 0.0 1 +J7X sp2_sp2_10 CAY CAA CAH CAG 180.000 5.0 2 +J7X const_36 CAF CAG CAH CAA 180.000 0.0 1 +J7X const_37 CAE CAF CAG CAH 0.000 0.0 1 +J7X sp2_sp2_11 CAO CAB CAM NAN 0.000 5.0 2 +J7X const_38 CAB CAM NAN CAJ 180.000 0.0 1 +J7X const_39 CAK CAL CAM CAB 180.000 0.0 1 +J7X const_40 CAB CAO CAP CAQ 180.000 0.0 1 +J7X const_41 CAO CAP CAQ CAR 0.000 0.0 1 +J7X const_42 CAB CAO NAS CAR 180.000 0.0 1 +J7X sp2_sp2_12 CAM CAB CAO NAS 0.000 5.0 2 +J7X const_43 CAP CAQ CAR CAC 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +J7X plan-13 MN 0.060 +J7X plan-13 NAI 0.060 +J7X plan-13 CAE 0.060 +J7X plan-13 CAH 0.060 +J7X plan-14 MN 0.060 +J7X plan-14 NAX 0.060 +J7X plan-14 CAW 0.060 +J7X plan-14 CAT 0.060 +J7X plan-15 MN 0.060 +J7X plan-15 NAN 0.060 +J7X plan-15 CAJ 0.060 +J7X plan-15 CAM 0.060 +J7X plan-16 MN 0.060 +J7X plan-16 NAS 0.060 +J7X plan-16 CAR 0.060 +J7X plan-16 CAO 0.060 J7X plan-1 CAC 0.020 J7X plan-1 CAD 0.020 J7X plan-1 CAT 0.020 @@ -705,14 +680,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J7X acedrg 289 "dictionary generator" -J7X acedrg_database 12 "data source" -J7X rdkit 2019.09.1 "Chemoinformatics tool" -J7X servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J7X servalcat 0.4.62 'optimization tool' +J7X acedrg 311 'dictionary generator' +J7X 'acedrg_database' 12 'data source' +J7X rdkit 2019.09.1 'Chemoinformatics tool' +J7X servalcat 0.4.93 'optimization tool' +J7X metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J83.cif b/j/J83.cif index b12de7ce64..514e745d8e 100644 --- a/j/J83.cif +++ b/j/J83.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J83 J83 "Co-5,10,15,20-Tetraphenylporphyrin " NON-POLYMER 76 48 . data_comp_J83 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J83 CO CO CO CO 2.00 10.024 31.864 4.536 -J83 CAJ CAJ C CR5 0 7.471 30.174 4.540 -J83 CAH CAH C CR5 0 8.623 30.290 6.747 -J83 CAL CAL C CR15 0 6.779 30.185 2.451 -J83 CAK CAK C CR15 0 6.599 29.595 3.631 -J83 CAM CAM C CR5 0 7.767 31.146 2.597 -J83 CAR CAR C CR5 0 11.293 33.641 2.413 -J83 CAT CAT C CR5 0 12.716 33.283 4.424 -J83 CAU CAU C CR15 0 13.945 33.206 5.059 -J83 CAV CAV C CR15 0 13.762 32.620 6.242 -J83 CAW CAW C CR5 0 12.415 32.321 6.368 -J83 CAY CAY C CR6 0 6.556 28.957 6.490 -J83 CAZ CAZ C CR16 0 6.759 27.586 6.575 -J83 CBA CBA C CR16 0 5.790 26.762 7.124 -J83 CBB CBB C CR16 0 4.612 27.297 7.593 -J83 CBC CBC C CR16 0 4.397 28.653 7.516 -J83 CBD CBD C CR16 0 5.362 29.481 6.967 -J83 CBV CBV C CR16 0 12.535 32.750 9.620 -J83 CBU CBU C CR16 0 13.245 32.712 10.810 -J83 CBT CBT C CR16 0 13.982 31.599 11.140 -J83 CBS CBS C CR16 0 14.014 30.521 10.286 -J83 CBR CBR C CR16 0 13.307 30.553 9.095 -J83 CBQ CBQ C CR6 0 12.559 31.670 8.749 -J83 CAD CAD C C 0 11.791 31.708 7.459 -J83 NAX NAX N NRD5 -1 11.754 32.714 5.227 -J83 CAC CAC C C 0 12.455 33.833 3.165 -J83 CBK CBK C CR6 0 13.520 34.707 2.569 -J83 CBP CBP C CR16 0 14.442 34.189 1.669 -J83 CBO CBO C CR16 0 15.422 34.998 1.120 -J83 CBN CBN C CR16 0 15.493 36.328 1.461 -J83 CBM CBM C CR16 0 14.586 36.856 2.351 -J83 CBL CBL C CR16 0 13.603 36.052 2.903 -J83 NAI NAI N NRD5 0 9.795 30.869 6.312 -J83 CAG CAG C CR15 0 8.629 30.230 8.132 -J83 CAF CAF C CR15 0 9.782 30.741 8.562 -J83 CAE CAE C CR5 0 10.519 31.130 7.455 -J83 NAS NAS N NRD5 0 10.354 32.670 2.682 -J83 CAQ CAQ C CR15 0 10.888 34.376 1.310 -J83 CAP CAP C CR15 0 9.732 33.871 0.880 -J83 CAO CAO C CR5 0 9.393 32.811 1.706 -J83 CAB CAB C C 0 8.259 31.999 1.603 -J83 CBE CBE C CR6 0 7.504 32.048 0.306 -J83 CBJ CBJ C CR16 0 6.401 32.878 0.158 -J83 CBI CBI C CR16 0 5.707 32.922 -1.040 -J83 CBH CBH C CR16 0 6.105 32.140 -2.099 -J83 CBG CBG C CR16 0 7.197 31.313 -1.967 -J83 CBF CBF C CR16 0 7.895 31.265 -0.772 -J83 NAN NAN N NRD5 -1 8.220 31.137 3.898 -J83 CAA CAA C C 0 7.603 29.852 5.895 -J83 H1 H1 H H 0 6.313 29.983 1.657 -J83 H2 H2 H H 0 5.983 28.904 3.813 -J83 H3 H3 H H 0 14.768 33.514 4.718 -J83 H4 H4 H H 0 14.434 32.444 6.880 -J83 H5 H5 H H 0 7.562 27.212 6.255 -J83 H6 H6 H H 0 5.939 25.833 7.176 -J83 H7 H7 H H 0 3.953 26.734 7.968 -J83 H8 H8 H H 0 3.591 29.021 7.838 -J83 H9 H9 H H 0 5.208 30.409 6.918 -J83 H10 H10 H H 0 12.033 33.516 9.401 -J83 H11 H11 H H 0 13.221 33.452 11.394 -J83 H12 H12 H H 0 14.464 31.574 11.951 -J83 H13 H13 H H 0 14.519 29.757 10.511 -J83 H14 H14 H H 0 13.334 29.811 8.516 -J83 H15 H15 H H 0 14.400 33.278 1.431 -J83 H16 H16 H H 0 16.043 34.634 0.510 -J83 H17 H17 H H 0 16.162 36.878 1.085 -J83 H18 H18 H H 0 14.633 37.768 2.586 -J83 H19 H19 H H 0 12.986 36.421 3.512 -J83 H20 H20 H H 0 7.940 29.887 8.677 -J83 H21 H21 H H 0 10.046 30.820 9.464 -J83 H22 H22 H H 0 11.348 35.105 0.927 -J83 H23 H23 H H 0 9.236 34.182 0.141 -J83 H24 H24 H H 0 6.122 33.417 0.879 -J83 H25 H25 H H 0 4.959 33.489 -1.128 -J83 H26 H26 H H 0 5.631 32.171 -2.915 -J83 H27 H27 H H 0 7.471 30.776 -2.693 -J83 H28 H28 H H 0 8.641 30.696 -0.690 +J83 CO CO CO CO 2.00 10.021 32.317 4.246 +J83 CAJ CAJ C CR5 0 7.459 30.693 4.198 +J83 CAH CAH C CR5 0 8.763 30.537 6.321 +J83 CAL CAL C CR15 0 6.446 31.373 2.356 +J83 CAK CAK C CR15 0 6.389 30.474 3.341 +J83 CAM CAM C CR5 0 7.589 32.139 2.530 +J83 CAR CAR C CR5 0 11.622 33.401 1.914 +J83 CAT CAT C CR5 0 12.846 33.246 4.073 +J83 CAU CAU C CR15 0 13.795 33.882 4.858 +J83 CAV CAV C CR15 0 13.428 33.775 6.136 +J83 CAW CAW C CR5 0 12.200 33.129 6.187 +J83 CAY CAY C CR6 0 7.143 28.704 5.771 +J83 CAZ CAZ C CR16 0 7.885 27.590 6.160 +J83 CBA CBA C CR16 0 7.261 26.420 6.558 +J83 CBB CBB C CR16 0 5.892 26.367 6.664 +J83 CBC CBC C CR16 0 5.143 27.475 6.355 +J83 CBD CBD C CR16 0 5.762 28.647 5.951 +J83 CBV CBV C CR16 0 10.791 33.903 9.485 +J83 CBU CBU C CR16 0 11.090 34.359 10.758 +J83 CBT CBT C CR16 0 12.353 34.199 11.271 +J83 CBS CBS C CR16 0 13.318 33.572 10.521 +J83 CBR CBR C CR16 0 13.027 33.119 9.245 +J83 CBQ CBQ C CR6 0 11.739 33.220 8.723 +J83 CAD CAD C C 0 11.402 32.764 7.322 +J83 NAX NAX N NRD5 -1 11.815 32.849 4.887 +J83 CAC CAC C C 0 12.839 33.228 2.649 +J83 CBK CBK C CR6 0 14.215 33.184 2.025 +J83 CBP CBP C CR16 0 15.076 32.125 2.312 +J83 CBO CBO C CR16 0 16.329 32.043 1.729 +J83 CBN CBN C CR16 0 16.730 32.985 0.814 +J83 CBM CBM C CR16 0 15.884 34.016 0.484 +J83 CBL CBL C CR16 0 14.624 34.097 1.055 +J83 NAI NAI N NRD5 1 9.681 31.523 6.024 +J83 CAG CAG C CR15 0 8.799 30.310 7.690 +J83 CAF CAF C CR15 0 9.769 31.060 8.215 +J83 CAE CAE C CR5 0 10.299 31.860 7.210 +J83 NAS NAS N NRD5 1 10.380 33.114 2.454 +J83 CAQ CAQ C CR15 0 11.429 33.793 0.599 +J83 CAP CAP C CR15 0 10.121 33.815 0.345 +J83 CAO CAO C CR5 0 9.443 33.358 1.463 +J83 CAB CAB C C 0 8.043 33.211 1.712 +J83 CBE CBE C CR6 0 6.946 33.885 0.921 +J83 CBJ CBJ C CR16 0 5.938 34.573 1.593 +J83 CBI CBI C CR16 0 4.934 35.230 0.900 +J83 CBH CBH C CR16 0 4.945 35.257 -0.472 +J83 CBG CBG C CR16 0 5.951 34.620 -1.157 +J83 CBF CBF C CR16 0 6.964 33.973 -0.470 +J83 NAN NAN N NRD5 -1 8.222 31.719 3.674 +J83 CAA CAA C C 0 7.834 29.990 5.384 +J83 H1 H1 H H 0 5.839 31.443 1.638 +J83 H2 H2 H H 0 5.711 29.832 3.455 +J83 H3 H3 H H 0 14.591 34.278 4.545 +J83 H4 H4 H H 0 13.921 34.091 6.872 +J83 H5 H5 H H 0 8.823 27.607 6.074 +J83 H6 H6 H H 0 7.779 25.661 6.770 +J83 H7 H7 H H 0 5.469 25.573 6.949 +J83 H8 H8 H H 0 4.203 27.443 6.427 +J83 H9 H9 H H 0 5.234 29.395 5.732 +J83 H10 H10 H H 0 9.917 34.010 9.148 +J83 H11 H11 H H 0 10.425 34.789 11.270 +J83 H12 H12 H H 0 12.557 34.517 12.136 +J83 H13 H13 H H 0 14.186 33.460 10.871 +J83 H14 H14 H H 0 13.693 32.674 8.752 +J83 H15 H15 H H 0 14.817 31.475 2.943 +J83 H16 H16 H H 0 16.907 31.334 1.958 +J83 H17 H17 H H 0 17.583 32.925 0.414 +J83 H18 H18 H H 0 16.156 34.665 -0.144 +J83 H19 H19 H H 0 14.069 34.823 0.837 +J83 H20 H20 H H 0 8.262 29.696 8.162 +J83 H21 H21 H H 0 10.018 31.075 9.124 +J83 H22 H22 H H 0 12.101 34.050 -0.005 +J83 H23 H23 H H 0 9.735 34.046 -0.480 +J83 H24 H24 H H 0 5.915 34.556 2.535 +J83 H25 H25 H H 0 4.245 35.666 1.374 +J83 H26 H26 H H 0 4.263 35.710 -0.943 +J83 H27 H27 H H 0 5.961 34.637 -2.100 +J83 H28 H28 H H 0 7.627 33.520 -0.955 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J83 NAS CO SING n 1.95 0.03 1.95 0.03 -J83 NAN CO SING n 1.95 0.03 1.95 0.03 -J83 CO NAX SING n 1.95 0.03 1.95 0.03 -J83 CO NAI SING n 1.95 0.03 1.95 0.03 +J83 NAS CO SINGLE n 1.95 0.03 1.95 0.03 +J83 NAN CO SINGLE n 1.95 0.03 1.95 0.03 +J83 CO NAX SINGLE n 1.95 0.03 1.95 0.03 +J83 CO NAI SINGLE n 1.95 0.03 1.95 0.03 J83 CBH CBG DOUBLE y 1.376 0.0130 1.376 0.0130 J83 CBI CBH SINGLE y 1.376 0.0151 1.376 0.0151 J83 CBG CBF SINGLE y 1.385 0.0100 1.385 0.0100 @@ -286,148 +285,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J83 CAK CAJ NAN 108.433 1.50 -J83 CAK CAJ CAA 128.970 3.00 -J83 NAN CAJ CAA 122.598 3.00 -J83 CAA CAH NAI 122.598 3.00 -J83 CAA CAH CAG 128.970 3.00 -J83 NAI CAH CAG 108.433 1.50 -J83 CAM CAL CAK 108.440 3.00 -J83 CAM CAL H1 125.316 3.00 -J83 CAK CAL H1 126.244 1.50 -J83 CAL CAK CAJ 108.440 3.00 -J83 CAL CAK H2 126.244 1.50 -J83 CAJ CAK H2 125.316 3.00 -J83 CAB CAM CAL 128.970 3.00 -J83 CAB CAM NAN 122.598 3.00 -J83 CAL CAM NAN 108.433 1.50 -J83 CAQ CAR NAS 108.433 1.50 -J83 CAQ CAR CAC 128.970 3.00 -J83 NAS CAR CAC 122.598 3.00 -J83 CAC CAT NAX 122.598 3.00 -J83 CAC CAT CAU 128.970 3.00 -J83 NAX CAT CAU 108.433 1.50 -J83 CAT CAU CAV 108.440 3.00 -J83 CAT CAU H3 125.316 3.00 -J83 CAV CAU H3 126.244 1.50 -J83 CAU CAV CAW 108.440 3.00 -J83 CAU CAV H4 126.244 1.50 -J83 CAW CAV H4 125.316 3.00 -J83 NAX CAW CAV 108.433 1.50 -J83 NAX CAW CAD 122.598 3.00 -J83 CAV CAW CAD 128.970 3.00 -J83 CAA CAY CAZ 120.750 1.50 -J83 CAA CAY CBD 120.750 1.50 -J83 CAZ CAY CBD 118.500 1.50 -J83 CAY CAZ CBA 120.559 1.50 -J83 CAY CAZ H5 119.717 1.50 -J83 CBA CAZ H5 119.724 1.50 -J83 CAZ CBA CBB 120.230 1.50 -J83 CAZ CBA H6 119.830 1.50 -J83 CBB CBA H6 119.940 1.50 -J83 CBA CBB CBC 119.922 1.50 -J83 CBA CBB H7 120.039 1.50 -J83 CBC CBB H7 120.039 1.50 -J83 CBD CBC CBB 120.230 1.50 -J83 CBD CBC H8 119.830 1.50 -J83 CBB CBC H8 119.940 1.50 -J83 CAY CBD CBC 120.559 1.50 -J83 CAY CBD H9 119.717 1.50 -J83 CBC CBD H9 119.724 1.50 -J83 CBQ CBV CBU 120.559 1.50 -J83 CBQ CBV H10 119.717 1.50 -J83 CBU CBV H10 119.724 1.50 -J83 CBV CBU CBT 120.230 1.50 -J83 CBV CBU H11 119.830 1.50 -J83 CBT CBU H11 119.940 1.50 -J83 CBS CBT CBU 119.922 1.50 -J83 CBS CBT H12 120.039 1.50 -J83 CBU CBT H12 120.039 1.50 -J83 CBR CBS CBT 120.230 1.50 -J83 CBR CBS H13 119.830 1.50 -J83 CBT CBS H13 119.940 1.50 -J83 CBQ CBR CBS 120.559 1.50 -J83 CBQ CBR H14 119.717 1.50 -J83 CBS CBR H14 119.724 1.50 -J83 CAD CBQ CBR 120.750 1.50 -J83 CAD CBQ CBV 120.750 1.50 -J83 CBR CBQ CBV 118.500 1.50 -J83 CAW CAD CAE 126.493 3.00 -J83 CAW CAD CBQ 116.754 3.00 -J83 CAE CAD CBQ 116.754 3.00 -J83 CAT NAX CAW 106.256 1.50 -J83 CAR CAC CBK 116.754 3.00 -J83 CAR CAC CAT 126.493 3.00 -J83 CBK CAC CAT 116.754 3.00 -J83 CBL CBK CBP 118.500 1.50 -J83 CBL CBK CAC 120.750 1.50 -J83 CBP CBK CAC 120.750 1.50 -J83 CBO CBP CBK 120.559 1.50 -J83 CBO CBP H15 119.724 1.50 -J83 CBK CBP H15 119.717 1.50 -J83 CBN CBO CBP 120.230 1.50 -J83 CBN CBO H16 119.940 1.50 -J83 CBP CBO H16 119.830 1.50 -J83 CBM CBN CBO 119.922 1.50 -J83 CBM CBN H17 120.039 1.50 -J83 CBO CBN H17 120.039 1.50 -J83 CBN CBM CBL 120.230 1.50 -J83 CBN CBM H18 119.940 1.50 -J83 CBL CBM H18 119.830 1.50 -J83 CBM CBL CBK 120.559 1.50 -J83 CBM CBL H19 119.724 1.50 -J83 CBK CBL H19 119.717 1.50 -J83 CAH NAI CAE 106.256 1.50 -J83 CAH CAG CAF 108.440 3.00 -J83 CAH CAG H20 125.316 3.00 -J83 CAF CAG H20 126.244 1.50 -J83 CAE CAF CAG 108.440 3.00 -J83 CAE CAF H21 125.316 3.00 -J83 CAG CAF H21 126.244 1.50 -J83 NAI CAE CAD 122.598 3.00 -J83 NAI CAE CAF 108.433 1.50 -J83 CAD CAE CAF 128.970 3.00 -J83 CAO NAS CAR 106.256 1.50 -J83 CAP CAQ CAR 108.440 3.00 -J83 CAP CAQ H22 126.244 1.50 -J83 CAR CAQ H22 125.316 3.00 -J83 CAQ CAP CAO 108.440 3.00 -J83 CAQ CAP H23 126.244 1.50 -J83 CAO CAP H23 125.316 3.00 -J83 CAP CAO CAB 128.970 3.00 -J83 CAP CAO NAS 108.433 1.50 -J83 CAB CAO NAS 122.598 3.00 -J83 CBE CAB CAO 116.754 3.00 -J83 CBE CAB CAM 116.754 3.00 -J83 CAO CAB CAM 126.493 3.00 -J83 CBF CBE CBJ 118.500 1.50 -J83 CBF CBE CAB 120.750 1.50 -J83 CBJ CBE CAB 120.750 1.50 -J83 CBI CBJ CBE 120.559 1.50 -J83 CBI CBJ H24 119.724 1.50 -J83 CBE CBJ H24 119.717 1.50 -J83 CBH CBI CBJ 120.230 1.50 -J83 CBH CBI H25 119.940 1.50 -J83 CBJ CBI H25 119.830 1.50 -J83 CBG CBH CBI 119.922 1.50 -J83 CBG CBH H26 120.039 1.50 -J83 CBI CBH H26 120.039 1.50 -J83 CBH CBG CBF 120.230 1.50 -J83 CBH CBG H27 119.940 1.50 -J83 CBF CBG H27 119.830 1.50 -J83 CBG CBF CBE 120.559 1.50 -J83 CBG CBF H28 119.724 1.50 -J83 CBE CBF H28 119.717 1.50 -J83 CAM NAN CAJ 106.256 1.50 -J83 CAJ CAA CAY 116.754 3.00 -J83 CAJ CAA CAH 126.493 3.00 -J83 CAY CAA CAH 116.754 3.00 -J83 NAI CO NAX 90.0 5.0 -J83 NAI CO NAS 180.0 5.0 -J83 NAI CO NAN 90.0 5.0 -J83 NAX CO NAS 90.0 5.0 -J83 NAX CO NAN 180.0 5.0 -J83 NAS CO NAN 90.0 5.0 +J83 CO NAS CAO 126.8720 5.0 +J83 CO NAS CAR 126.8720 5.0 +J83 CO NAN CAM 126.8720 5.0 +J83 CO NAN CAJ 126.8720 5.0 +J83 CO NAX CAT 126.8720 5.0 +J83 CO NAX CAW 126.8720 5.0 +J83 CO NAI CAH 126.8720 5.0 +J83 CO NAI CAE 126.8720 5.0 +J83 CAK CAJ NAN 108.433 1.50 +J83 CAK CAJ CAA 128.970 3.00 +J83 NAN CAJ CAA 122.598 3.00 +J83 CAA CAH NAI 122.598 3.00 +J83 CAA CAH CAG 128.970 3.00 +J83 NAI CAH CAG 108.433 1.50 +J83 CAM CAL CAK 108.440 3.00 +J83 CAM CAL H1 125.316 3.00 +J83 CAK CAL H1 126.244 1.50 +J83 CAL CAK CAJ 108.440 3.00 +J83 CAL CAK H2 126.244 1.50 +J83 CAJ CAK H2 125.316 3.00 +J83 CAB CAM CAL 128.970 3.00 +J83 CAB CAM NAN 122.598 3.00 +J83 CAL CAM NAN 108.433 1.50 +J83 CAQ CAR NAS 108.433 1.50 +J83 CAQ CAR CAC 128.970 3.00 +J83 NAS CAR CAC 122.598 3.00 +J83 CAC CAT NAX 122.598 3.00 +J83 CAC CAT CAU 128.970 3.00 +J83 NAX CAT CAU 108.433 1.50 +J83 CAT CAU CAV 108.440 3.00 +J83 CAT CAU H3 125.316 3.00 +J83 CAV CAU H3 126.244 1.50 +J83 CAU CAV CAW 108.440 3.00 +J83 CAU CAV H4 126.244 1.50 +J83 CAW CAV H4 125.316 3.00 +J83 NAX CAW CAV 108.433 1.50 +J83 NAX CAW CAD 122.598 3.00 +J83 CAV CAW CAD 128.970 3.00 +J83 CAA CAY CAZ 120.750 1.50 +J83 CAA CAY CBD 120.750 1.50 +J83 CAZ CAY CBD 118.500 1.50 +J83 CAY CAZ CBA 120.559 1.50 +J83 CAY CAZ H5 119.717 1.50 +J83 CBA CAZ H5 119.724 1.50 +J83 CAZ CBA CBB 120.230 1.50 +J83 CAZ CBA H6 119.830 1.50 +J83 CBB CBA H6 119.940 1.50 +J83 CBA CBB CBC 119.922 1.50 +J83 CBA CBB H7 120.039 1.50 +J83 CBC CBB H7 120.039 1.50 +J83 CBD CBC CBB 120.230 1.50 +J83 CBD CBC H8 119.830 1.50 +J83 CBB CBC H8 119.940 1.50 +J83 CAY CBD CBC 120.559 1.50 +J83 CAY CBD H9 119.717 1.50 +J83 CBC CBD H9 119.724 1.50 +J83 CBQ CBV CBU 120.559 1.50 +J83 CBQ CBV H10 119.717 1.50 +J83 CBU CBV H10 119.724 1.50 +J83 CBV CBU CBT 120.230 1.50 +J83 CBV CBU H11 119.830 1.50 +J83 CBT CBU H11 119.940 1.50 +J83 CBS CBT CBU 119.922 1.50 +J83 CBS CBT H12 120.039 1.50 +J83 CBU CBT H12 120.039 1.50 +J83 CBR CBS CBT 120.230 1.50 +J83 CBR CBS H13 119.830 1.50 +J83 CBT CBS H13 119.940 1.50 +J83 CBQ CBR CBS 120.559 1.50 +J83 CBQ CBR H14 119.717 1.50 +J83 CBS CBR H14 119.724 1.50 +J83 CAD CBQ CBR 120.750 1.50 +J83 CAD CBQ CBV 120.750 1.50 +J83 CBR CBQ CBV 118.500 1.50 +J83 CAW CAD CAE 126.493 3.00 +J83 CAW CAD CBQ 116.754 3.00 +J83 CAE CAD CBQ 116.754 3.00 +J83 CAT NAX CAW 106.256 1.50 +J83 CAR CAC CBK 116.754 3.00 +J83 CAR CAC CAT 126.493 3.00 +J83 CBK CAC CAT 116.754 3.00 +J83 CBL CBK CBP 118.500 1.50 +J83 CBL CBK CAC 120.750 1.50 +J83 CBP CBK CAC 120.750 1.50 +J83 CBO CBP CBK 120.559 1.50 +J83 CBO CBP H15 119.724 1.50 +J83 CBK CBP H15 119.717 1.50 +J83 CBN CBO CBP 120.230 1.50 +J83 CBN CBO H16 119.940 1.50 +J83 CBP CBO H16 119.830 1.50 +J83 CBM CBN CBO 119.922 1.50 +J83 CBM CBN H17 120.039 1.50 +J83 CBO CBN H17 120.039 1.50 +J83 CBN CBM CBL 120.230 1.50 +J83 CBN CBM H18 119.940 1.50 +J83 CBL CBM H18 119.830 1.50 +J83 CBM CBL CBK 120.559 1.50 +J83 CBM CBL H19 119.724 1.50 +J83 CBK CBL H19 119.717 1.50 +J83 CAH NAI CAE 106.256 1.50 +J83 CAH CAG CAF 108.440 3.00 +J83 CAH CAG H20 125.316 3.00 +J83 CAF CAG H20 126.244 1.50 +J83 CAE CAF CAG 108.440 3.00 +J83 CAE CAF H21 125.316 3.00 +J83 CAG CAF H21 126.244 1.50 +J83 NAI CAE CAD 122.598 3.00 +J83 NAI CAE CAF 108.433 1.50 +J83 CAD CAE CAF 128.970 3.00 +J83 CAO NAS CAR 106.256 1.50 +J83 CAP CAQ CAR 108.440 3.00 +J83 CAP CAQ H22 126.244 1.50 +J83 CAR CAQ H22 125.316 3.00 +J83 CAQ CAP CAO 108.440 3.00 +J83 CAQ CAP H23 126.244 1.50 +J83 CAO CAP H23 125.316 3.00 +J83 CAP CAO CAB 128.970 3.00 +J83 CAP CAO NAS 108.433 1.50 +J83 CAB CAO NAS 122.598 3.00 +J83 CBE CAB CAO 116.754 3.00 +J83 CBE CAB CAM 116.754 3.00 +J83 CAO CAB CAM 126.493 3.00 +J83 CBF CBE CBJ 118.500 1.50 +J83 CBF CBE CAB 120.750 1.50 +J83 CBJ CBE CAB 120.750 1.50 +J83 CBI CBJ CBE 120.559 1.50 +J83 CBI CBJ H24 119.724 1.50 +J83 CBE CBJ H24 119.717 1.50 +J83 CBH CBI CBJ 120.230 1.50 +J83 CBH CBI H25 119.940 1.50 +J83 CBJ CBI H25 119.830 1.50 +J83 CBG CBH CBI 119.922 1.50 +J83 CBG CBH H26 120.039 1.50 +J83 CBI CBH H26 120.039 1.50 +J83 CBH CBG CBF 120.230 1.50 +J83 CBH CBG H27 119.940 1.50 +J83 CBF CBG H27 119.830 1.50 +J83 CBG CBF CBE 120.559 1.50 +J83 CBG CBF H28 119.724 1.50 +J83 CBE CBF H28 119.717 1.50 +J83 CAM NAN CAJ 106.256 1.50 +J83 CAJ CAA CAY 116.754 3.00 +J83 CAJ CAA CAH 126.493 3.00 +J83 CAY CAA CAH 116.754 3.00 +J83 NAI CO NAX 90.04 6.16 +J83 NAI CO NAS 180.0 9.67 +J83 NAI CO NAN 90.04 6.16 +J83 NAX CO NAS 90.04 6.16 +J83 NAX CO NAN 180.0 9.67 +J83 NAS CO NAN 90.04 6.16 loop_ _chem_comp_tor.comp_id @@ -439,116 +446,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -J83 const_13 NAN CAJ CAK CAL 0.000 0.0 1 -J83 const_16 CAA CAJ CAK H2 0.000 0.0 1 -J83 const_167 CAK CAJ NAN CAM 0.000 0.0 1 -J83 sp2_sp2_173 CAY CAA CAJ CAK 180.000 5.0 2 -J83 sp2_sp2_176 CAH CAA CAJ NAN 180.000 5.0 2 -J83 const_53 CBD CAY CAZ CBA 0.000 0.0 1 -J83 const_56 CAA CAY CAZ H5 0.000 0.0 1 -J83 const_189 CAZ CAY CBD CBC 0.000 0.0 1 -J83 const_192 CAA CAY CBD H9 0.000 0.0 1 -J83 sp2_sp2_177 CAJ CAA CAY CAZ 180.000 5.0 2 -J83 sp2_sp2_180 CAH CAA CAY CBD 180.000 5.0 2 -J83 const_57 CAY CAZ CBA CBB 0.000 0.0 1 -J83 const_60 H5 CAZ CBA H6 0.000 0.0 1 -J83 const_61 CAZ CBA CBB CBC 0.000 0.0 1 -J83 const_64 H6 CBA CBB H7 0.000 0.0 1 -J83 const_65 CBA CBB CBC CBD 0.000 0.0 1 -J83 const_68 H7 CBB CBC H8 0.000 0.0 1 -J83 const_69 CBB CBC CBD CAY 0.000 0.0 1 -J83 const_72 H8 CBC CBD H9 0.000 0.0 1 -J83 const_205 CBT CBU CBV CBQ 0.000 0.0 1 -J83 const_208 H11 CBU CBV H10 0.000 0.0 1 -J83 const_113 CBR CBQ CBV CBU 0.000 0.0 1 -J83 const_116 CAD CBQ CBV H10 0.000 0.0 1 -J83 const_129 CBS CBT CBU CBV 0.000 0.0 1 -J83 const_132 H12 CBT CBU H11 0.000 0.0 1 -J83 const_125 CBR CBS CBT CBU 0.000 0.0 1 -J83 const_128 H13 CBS CBT H12 0.000 0.0 1 -J83 const_121 CBQ CBR CBS CBT 0.000 0.0 1 -J83 const_124 H14 CBR CBS H13 0.000 0.0 1 -J83 const_sp2_sp2_1 CAG CAH NAI CAE 0.000 0.0 1 -J83 const_193 CAF CAG CAH NAI 0.000 0.0 1 -J83 const_196 H20 CAG CAH CAA 0.000 0.0 1 -J83 sp2_sp2_181 CAJ CAA CAH CAG 180.000 5.0 2 -J83 sp2_sp2_184 CAY CAA CAH NAI 180.000 5.0 2 -J83 const_117 CBV CBQ CBR CBS 0.000 0.0 1 -J83 const_120 CAD CBQ CBR H14 0.000 0.0 1 -J83 sp2_sp2_201 CAW CAD CBQ CBR 180.000 5.0 2 -J83 sp2_sp2_204 CAE CAD CBQ CBV 180.000 5.0 2 -J83 sp2_sp2_197 CAW CAD CAE CAF 180.000 5.0 2 -J83 sp2_sp2_200 CBQ CAD CAE NAI 180.000 5.0 2 -J83 sp2_sp2_159 CAR CAC CBK CBL 180.000 5.0 2 -J83 sp2_sp2_162 CAT CAC CBK CBP 180.000 5.0 2 -J83 const_149 CBL CBK CBP CBO 0.000 0.0 1 -J83 const_152 CAC CBK CBP H15 0.000 0.0 1 -J83 const_93 CBP CBK CBL CBM 0.000 0.0 1 -J83 const_96 CAC CBK CBL H19 0.000 0.0 1 -J83 const_109 CBN CBO CBP CBK 0.000 0.0 1 -J83 const_112 H16 CBO CBP H15 0.000 0.0 1 -J83 const_105 CBM CBN CBO CBP 0.000 0.0 1 -J83 const_108 H17 CBN CBO H16 0.000 0.0 1 -J83 const_101 CBL CBM CBN CBO 0.000 0.0 1 -J83 const_104 H18 CBM CBN H17 0.000 0.0 1 -J83 const_97 CBK CBL CBM CBN 0.000 0.0 1 -J83 const_100 H19 CBL CBM H18 0.000 0.0 1 -J83 const_17 CAJ CAK CAL CAM 0.000 0.0 1 -J83 const_20 H2 CAK CAL H1 0.000 0.0 1 -J83 const_21 CAK CAL CAM NAN 0.000 0.0 1 -J83 const_24 H1 CAL CAM CAB 0.000 0.0 1 -J83 const_sp2_sp2_3 CAF CAE NAI CAH 0.000 0.0 1 -J83 const_sp2_sp2_9 CAE CAF CAG CAH 0.000 0.0 1 -J83 const_12 H21 CAF CAG H20 0.000 0.0 1 -J83 const_sp2_sp2_5 NAI CAE CAF CAG 0.000 0.0 1 -J83 const_sp2_sp2_8 CAD CAE CAF H21 0.000 0.0 1 -J83 const_39 CAP CAO NAS CAR 0.000 0.0 1 -J83 const_31 CAO CAP CAQ CAR 0.000 0.0 1 -J83 const_34 H23 CAP CAQ H22 0.000 0.0 1 -J83 const_35 NAS CAO CAP CAQ 0.000 0.0 1 -J83 const_38 CAB CAO CAP H23 0.000 0.0 1 -J83 sp2_sp2_141 CBE CAB CAO CAP 180.000 5.0 2 -J83 sp2_sp2_144 CAM CAB CAO NAS 180.000 5.0 2 -J83 sp2_sp2_137 CAO CAB CBE CBF 180.000 5.0 2 -J83 sp2_sp2_140 CAM CAB CBE CBJ 180.000 5.0 2 -J83 const_133 CBF CBE CBJ CBI 0.000 0.0 1 -J83 const_136 CAB CBE CBJ H24 0.000 0.0 1 -J83 const_73 CBJ CBE CBF CBG 0.000 0.0 1 -J83 const_76 CAB CBE CBF H28 0.000 0.0 1 -J83 const_89 CBH CBI CBJ CBE 0.000 0.0 1 -J83 const_92 H25 CBI CBJ H24 0.000 0.0 1 -J83 const_85 CBG CBH CBI CBJ 0.000 0.0 1 -J83 const_88 H26 CBH CBI H25 0.000 0.0 1 -J83 const_81 CBF CBG CBH CBI 0.000 0.0 1 -J83 const_84 H27 CBG CBH H26 0.000 0.0 1 -J83 const_77 CBE CBF CBG CBH 0.000 0.0 1 -J83 const_80 H28 CBF CBG H27 0.000 0.0 1 -J83 sp2_sp2_145 CBE CAB CAM CAL 180.000 5.0 2 -J83 sp2_sp2_148 CAO CAB CAM NAN 180.000 5.0 2 -J83 const_25 CAL CAM NAN CAJ 0.000 0.0 1 -J83 sp2_sp2_155 CBK CAC CAR CAQ 180.000 5.0 2 -J83 sp2_sp2_158 CAT CAC CAR NAS 180.000 5.0 2 -J83 const_153 CAQ CAR NAS CAO 0.000 0.0 1 -J83 const_27 CAP CAQ CAR NAS 0.000 0.0 1 -J83 const_30 H22 CAQ CAR CAC 0.000 0.0 1 -J83 const_41 CAU CAT NAX CAW 0.000 0.0 1 -J83 sp2_sp2_163 CAR CAC CAT CAU 180.000 5.0 2 -J83 sp2_sp2_166 CBK CAC CAT NAX 180.000 5.0 2 -J83 const_169 NAX CAT CAU CAV 0.000 0.0 1 -J83 const_172 CAC CAT CAU H3 0.000 0.0 1 -J83 const_49 CAT CAU CAV CAW 0.000 0.0 1 -J83 const_52 H3 CAU CAV H4 0.000 0.0 1 -J83 const_45 CAU CAV CAW NAX 0.000 0.0 1 -J83 const_48 H4 CAV CAW CAD 0.000 0.0 1 -J83 sp2_sp2_185 CAE CAD CAW CAV 180.000 5.0 2 -J83 sp2_sp2_188 CBQ CAD CAW NAX 180.000 5.0 2 -J83 const_43 CAV CAW NAX CAT 0.000 0.0 1 +J83 const_0 CAA CAJ CAK CAL 180.000 0.0 1 +J83 const_1 CAA CAJ NAN CAM 180.000 0.0 1 +J83 sp2_sp2_1 CAY CAA CAJ CAK 180.000 5.0 2 +J83 const_2 CAA CAY CAZ CBA 180.000 0.0 1 +J83 const_3 CAA CAY CBD CBC 180.000 0.0 1 +J83 sp2_sp2_2 CAJ CAA CAY CAZ 180.000 5.0 2 +J83 const_4 CAY CAZ CBA CBB 0.000 0.0 1 +J83 const_5 CAZ CBA CBB CBC 0.000 0.0 1 +J83 const_6 CBA CBB CBC CBD 0.000 0.0 1 +J83 const_7 CBB CBC CBD CAY 0.000 0.0 1 +J83 const_8 CBT CBU CBV CBQ 0.000 0.0 1 +J83 const_9 CAD CBQ CBV CBU 180.000 0.0 1 +J83 const_10 CBS CBT CBU CBV 0.000 0.0 1 +J83 const_11 CBR CBS CBT CBU 0.000 0.0 1 +J83 const_12 CBQ CBR CBS CBT 0.000 0.0 1 +J83 const_13 CAA CAH NAI CAE 180.000 0.0 1 +J83 const_14 CAF CAG CAH CAA 180.000 0.0 1 +J83 sp2_sp2_3 CAJ CAA CAH NAI 0.000 5.0 2 +J83 const_15 CAD CBQ CBR CBS 180.000 0.0 1 +J83 sp2_sp2_4 CAW CAD CBQ CBR 180.000 5.0 2 +J83 sp2_sp2_5 CAW CAD CAE NAI 0.000 5.0 2 +J83 sp2_sp2_6 CAR CAC CBK CBL 180.000 5.0 2 +J83 const_16 CAC CBK CBP CBO 180.000 0.0 1 +J83 const_17 CAC CBK CBL CBM 180.000 0.0 1 +J83 const_18 CBN CBO CBP CBK 0.000 0.0 1 +J83 const_19 CBM CBN CBO CBP 0.000 0.0 1 +J83 const_20 CBL CBM CBN CBO 0.000 0.0 1 +J83 const_21 CBK CBL CBM CBN 0.000 0.0 1 +J83 const_22 CAJ CAK CAL CAM 0.000 0.0 1 +J83 const_23 CAK CAL CAM CAB 180.000 0.0 1 +J83 const_24 CAD CAE NAI CAH 180.000 0.0 1 +J83 const_25 CAE CAF CAG CAH 0.000 0.0 1 +J83 const_26 CAD CAE CAF CAG 180.000 0.0 1 +J83 const_27 CAB CAO NAS CAR 180.000 0.0 1 +J83 const_28 CAO CAP CAQ CAR 0.000 0.0 1 +J83 const_29 CAB CAO CAP CAQ 180.000 0.0 1 +J83 sp2_sp2_7 CBE CAB CAO CAP 180.000 5.0 2 +J83 sp2_sp2_8 CAO CAB CBE CBF 180.000 5.0 2 +J83 const_30 CAB CBE CBJ CBI 180.000 0.0 1 +J83 const_31 CAB CBE CBF CBG 180.000 0.0 1 +J83 const_32 CBH CBI CBJ CBE 0.000 0.0 1 +J83 const_33 CBG CBH CBI CBJ 0.000 0.0 1 +J83 const_34 CBF CBG CBH CBI 0.000 0.0 1 +J83 const_35 CBE CBF CBG CBH 0.000 0.0 1 +J83 sp2_sp2_9 CBE CAB CAM CAL 180.000 5.0 2 +J83 const_36 CAB CAM NAN CAJ 180.000 0.0 1 +J83 sp2_sp2_10 CBK CAC CAR CAQ 180.000 5.0 2 +J83 const_37 CAC CAR NAS CAO 180.000 0.0 1 +J83 const_38 CAP CAQ CAR CAC 180.000 0.0 1 +J83 const_39 CAC CAT NAX CAW 180.000 0.0 1 +J83 sp2_sp2_11 CAR CAC CAT NAX 0.000 5.0 2 +J83 const_40 CAC CAT CAU CAV 180.000 0.0 1 +J83 const_41 CAT CAU CAV CAW 0.000 0.0 1 +J83 const_42 CAU CAV CAW CAD 180.000 0.0 1 +J83 sp2_sp2_12 CAE CAD CAW NAX 0.000 5.0 2 +J83 const_43 CAD CAW NAX CAT 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +J83 plan-13 CO 0.060 +J83 plan-13 NAS 0.060 +J83 plan-13 CAO 0.060 +J83 plan-13 CAR 0.060 +J83 plan-14 CO 0.060 +J83 plan-14 NAN 0.060 +J83 plan-14 CAM 0.060 +J83 plan-14 CAJ 0.060 +J83 plan-15 CO 0.060 +J83 plan-15 NAX 0.060 +J83 plan-15 CAT 0.060 +J83 plan-15 CAW 0.060 +J83 plan-16 CO 0.060 +J83 plan-16 NAI 0.060 +J83 plan-16 CAH 0.060 +J83 plan-16 CAE 0.060 J83 plan-1 CAA 0.020 J83 plan-1 CAB 0.020 J83 plan-1 CAJ 0.020 @@ -705,14 +680,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J83 acedrg 290 "dictionary generator" -J83 acedrg_database 12 "data source" -J83 rdkit 2019.09.1 "Chemoinformatics tool" -J83 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J83 servalcat 0.4.62 'optimization tool' +J83 acedrg 311 'dictionary generator' +J83 'acedrg_database' 12 'data source' +J83 rdkit 2019.09.1 'Chemoinformatics tool' +J83 servalcat 0.4.93 'optimization tool' +J83 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J85.cif b/j/J85.cif index fba934e1a3..80da82e17d 100644 --- a/j/J85.cif +++ b/j/J85.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J85 J85 . NON-POLYMER 14 11 . data_comp_J85 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,25 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J85 MO1 MO1 MO MO 3.00 57.361 31.113 38.845 -J85 MO3 MO3 MO MO 10.00 61.014 31.883 34.946 -J85 MO4 MO4 MO MO 8.00 58.124 30.559 35.565 -J85 MO7 MO7 MO MO 3.00 58.036 33.589 36.779 -J85 MO8 MO8 MO MO 3.00 58.459 33.441 33.694 -J85 O10 O10 O O -1 59.060 34.461 38.204 -J85 O12 O12 O O -1 56.065 32.514 38.399 -J85 O11 O11 O O -2 59.193 32.038 34.850 -J85 O31 O31 O O -2 62.682 32.151 35.648 -J85 O32 O32 O O -2 61.117 33.575 34.258 -J85 O33 O33 O O -2 61.348 30.951 33.614 -J85 O41 O41 O O -2 60.759 30.614 36.240 -J85 O42 O42 O O -2 57.454 31.729 36.987 -J85 O44 O44 O O -2 57.056 29.079 36.279 -J85 O45 O45 O O -2 58.794 29.388 34.142 -J85 O81 O81 O O -1 58.271 33.126 31.769 -J85 H1 H1 H H 0 58.515 34.812 38.778 -J85 H2 H2 H H 0 55.261 32.205 38.497 -J85 H8 H8 H H 0 57.431 33.092 31.563 +J85 MO1 MO1 MO MO 3.00 57.344 30.425 38.512 +J85 MO3 MO3 MO MO 10.00 60.963 31.875 34.956 +J85 MO4 MO4 MO MO 8.00 58.099 30.490 35.187 +J85 MO7 MO7 MO MO 3.00 58.713 33.111 36.939 +J85 MO8 MO8 MO MO 3.00 58.487 33.724 35.181 +J85 O10 O10 O O -1 58.776 34.039 38.663 +J85 O12 O12 O O -1 56.062 32.144 38.017 +J85 O11 O11 O O -2 59.201 32.039 34.478 +J85 O31 O31 O O -1 62.501 32.300 35.853 +J85 O32 O32 O O -1 61.296 33.322 33.886 +J85 O33 O33 O O -1 61.465 30.617 33.996 +J85 O41 O41 O O -1 60.427 31.002 36.472 +J85 O42 O42 O O -2 57.463 31.624 36.671 +J85 O44 O44 O O -1 57.035 28.995 35.876 +J85 O45 O45 O O -1 58.719 29.363 33.706 +J85 O81 O81 O O -1 57.591 34.986 33.979 +J85 H1 H1 H H 0 57.969 34.206 38.931 +J85 H2 H2 H H 0 55.231 31.921 38.113 +J85 H8 H8 H H 0 56.733 34.893 34.052 loop_ _chem_comp_acedrg.comp_id @@ -70,21 +69,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J85 MO1 O12 SING n 1.96 0.23 1.96 0.23 -J85 MO3 O11 SING n 1.83 0.04 1.83 0.04 -J85 MO3 O31 SING n 1.83 0.04 1.83 0.04 -J85 MO3 O32 SING n 1.83 0.04 1.83 0.04 -J85 MO3 O33 SING n 1.66 0.03 1.66 0.03 -J85 MO4 O11 SING n 1.96 0.23 1.96 0.23 -J85 MO4 O42 SING n 1.96 0.23 1.96 0.23 -J85 MO4 O44 SING n 1.96 0.23 1.96 0.23 -J85 MO4 O45 DOUB n 1.96 0.23 1.96 0.23 -J85 MO7 O10 SING n 1.96 0.23 1.96 0.23 -J85 MO7 O42 SING n 1.96 0.23 1.96 0.23 -J85 MO8 O11 SING n 1.96 0.23 1.96 0.23 -J85 MO8 O81 SING n 1.96 0.23 1.96 0.23 -J85 O42 MO1 SING n 1.96 0.23 1.96 0.23 -J85 MO3 O41 SING n 1.83 0.04 1.83 0.04 +J85 MO1 O12 SINGLE n 2.2 0.2 2.2 0.2 +J85 MO3 O11 SINGLE n 1.83 0.04 1.83 0.04 +J85 MO3 O31 SINGLE n 1.83 0.04 1.83 0.04 +J85 MO3 O32 SINGLE n 1.83 0.04 1.83 0.04 +J85 MO3 O33 SINGLE n 1.66 0.03 1.66 0.03 +J85 MO4 O11 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO4 O42 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO4 O44 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO4 O45 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO7 O10 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO7 O42 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO8 O11 SINGLE n 1.96 0.23 1.96 0.23 +J85 MO8 O81 SINGLE n 1.96 0.23 1.96 0.23 +J85 O42 MO1 SINGLE n 2.2 0.2 2.2 0.2 +J85 MO3 O41 SINGLE n 1.83 0.04 1.83 0.04 J85 O10 H1 SINGLE n 0.972 0.0180 0.866 0.0200 J85 O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 J85 O81 H8 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -96,42 +95,41 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J85 MO1 O12 H2 109.47 5.0 -J85 MO7 O10 H1 109.47 5.0 -J85 MO8 O81 H8 109.47 5.0 -J85 O12 MO1 O42 65.86 5.0 -J85 O32 MO3 O33 101.548 2.503 -J85 O32 MO3 O11 87.624 5.078 -J85 O32 MO3 O31 87.624 5.078 -J85 O32 MO3 O41 155.582 3.277 -J85 O33 MO3 O11 101.548 2.503 -J85 O33 MO3 O31 101.548 2.503 -J85 O33 MO3 O41 101.548 2.503 -J85 O11 MO3 O31 155.582 3.277 -J85 O11 MO3 O41 87.624 5.078 -J85 O31 MO3 O41 87.624 5.078 -J85 O45 MO4 O11 90.0 5.0 -J85 O45 MO4 O44 90.0 5.0 -J85 O45 MO4 O42 180.0 5.0 -J85 O11 MO4 O44 180.0 5.0 -J85 O11 MO4 O42 90.0 5.0 -J85 O44 MO4 O42 90.0 5.0 -J85 O42 MO7 O10 120.001 5.0 -J85 O11 MO8 O81 120.001 5.0 +J85 MO1 O12 H2 109.47 5.0 +J85 MO1 O42 MO4 109.47 5.0 +J85 MO1 O42 MO7 109.47 5.0 +J85 MO3 O11 MO4 109.47 5.0 +J85 MO3 O11 MO8 109.47 5.0 +J85 MO4 O11 MO8 109.47 5.0 +J85 MO4 O42 MO7 109.47 5.0 +J85 MO7 O10 H1 109.47 5.0 +J85 MO8 O81 H8 109.47 5.0 +J85 O11 MO3 O31 155.58 3.28 +J85 O11 MO3 O32 87.62 5.08 +J85 O11 MO3 O33 101.55 2.5 +J85 O11 MO3 O41 87.62 5.08 +J85 O31 MO3 O32 87.62 5.08 +J85 O31 MO3 O33 101.55 2.5 +J85 O31 MO3 O41 87.62 5.08 +J85 O32 MO3 O33 101.55 2.5 +J85 O32 MO3 O41 155.58 3.28 +J85 O33 MO3 O41 101.55 2.5 +J85 O11 MO4 O42 90.0 5.0 +J85 O11 MO4 O44 180.0 5.0 +J85 O11 MO4 O45 90.0 5.0 +J85 O42 MO4 O44 90.0 5.0 +J85 O42 MO4 O45 180.0 5.0 +J85 O44 MO4 O45 90.0 5.0 +J85 O10 MO7 O42 120.0 5.0 +J85 O11 MO8 O81 120.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J85 acedrg 290 "dictionary generator" -J85 acedrg_database 12 "data source" -J85 rdkit 2019.09.1 "Chemoinformatics tool" -J85 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J85 servalcat 0.4.62 'optimization tool' +J85 acedrg 311 'dictionary generator' +J85 'acedrg_database' 12 'data source' +J85 rdkit 2019.09.1 'Chemoinformatics tool' +J85 servalcat 0.4.93 'optimization tool' +J85 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J8B.cif b/j/J8B.cif index 3fe59620ba..34dd23fc6d 100644 --- a/j/J8B.cif +++ b/j/J8B.cif @@ -13,46 +13,47 @@ data_comp_J8B loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J8B O1 O O -2.00 44.971 35.553 33.128 -J8B MO1 MO MO 0.00 45.656 34.484 31.997 -J8B O2 O O -2.00 45.008 35.363 30.694 -J8B MO2 MO MO 0.00 44.707 32.296 31.525 -J8B O3 O O -2.00 46.913 35.584 31.682 -J8B MO3 MO MO 0.00 47.950 34.817 32.788 -J8B O4 O O -2.00 46.636 33.830 33.222 -J8B MO4 MO MO 0.00 47.068 32.479 32.283 -J8B O5 O O -2.00 46.102 33.145 31.049 -J8B MO5 MO MO 0.00 45.629 29.610 29.816 -J8B O6 O O -2.00 43.462 32.778 30.472 -J8B MO6 MO MO 0.00 48.922 32.115 30.985 -J8B O7 O O -2.00 45.638 31.745 32.836 -J8B MO7 MO MO 0.00 47.842 29.918 30.464 -J8B O8 O O -2.00 43.550 31.373 32.361 -J8B MO8 MO MO 0.00 46.352 31.993 29.826 -J8B O9 O O -2.00 49.200 35.628 31.969 -J8B O11 O O -2.00 47.823 31.054 31.732 -J8B O12 O O -2.00 47.776 32.124 33.788 -J8B O13 O O -2.00 44.137 29.082 30.464 -J8B O14 O O -2.00 46.495 29.231 31.240 -J8B O15 O O -2.00 44.946 29.521 28.250 -J8B O16 O O -2.00 46.918 30.532 29.173 -J8B O17 O O -2.00 49.207 30.794 29.954 -J8B O18 O O -2.00 50.204 32.871 30.163 -J8B O19 O O -2.00 50.195 31.668 32.019 -J8B O20 O O -2.00 47.938 32.588 29.680 -J8B O21 O O -2.00 48.855 28.978 31.453 -J8B O22 O O -2.00 45.710 32.740 28.441 -J8B O23 O O -2.00 48.163 28.581 29.464 -J8B O24 O O -2.00 44.197 33.689 32.355 -J8B O25 O O -2.00 45.008 31.098 30.355 -J8B O26 O O -2.00 48.354 33.487 31.812 -J8B O27 O O -2.00 47.834 35.963 34.038 +J8B O1 O1 O O -1 44.854 35.767 32.970 +J8B MO1 MO1 MO MO 0.00 45.692 34.548 32.132 +J8B O2 O2 O O -1 45.096 35.146 30.656 +J8B MO2 MO2 MO MO 0.00 44.660 32.278 31.591 +J8B O3 O3 O O -2.00 46.909 35.619 31.607 +J8B MO3 MO3 MO MO 0.00 47.746 34.767 32.753 +J8B O4 O4 O O -2.00 46.423 33.713 33.423 +J8B MO4 MO4 MO MO 0.00 46.960 32.494 32.367 +J8B O5 O5 O O -2.00 46.015 33.204 31.140 +J8B MO5 MO5 MO MO 0.00 45.622 29.762 29.702 +J8B O6 O6 O O -1 43.429 32.657 30.481 +J8B MO6 MO6 MO MO 0.00 49.061 32.020 30.986 +J8B O7 O7 O O -2.00 45.655 31.458 32.699 +J8B MO7 MO7 MO MO 0.00 47.945 30.037 30.445 +J8B O8 O8 O O -1 43.464 31.446 32.467 +J8B MO8 MO8 MO MO 0.00 46.345 32.017 29.789 +J8B O9 O9 O O -1 49.439 35.438 32.577 +J8B O11 O11 O O -2.00 47.792 31.157 31.719 +J8B O12 O12 O O -1 47.684 32.078 33.848 +J8B O13 O13 O O -1 44.435 28.414 30.053 +J8B O14 O14 O O -2.00 46.665 29.097 31.051 +J8B O15 O15 O O -1 44.919 29.845 28.014 +J8B O16 O16 O O -2.00 47.122 30.532 29.038 +J8B O17 O17 O O -2.00 49.436 30.706 29.974 +J8B O18 O18 O O -1 50.126 33.158 30.307 +J8B O19 O19 O O -1 50.217 31.773 32.208 +J8B O20 O20 O O -2.00 48.047 32.681 29.793 +J8B O21 O21 O O -1 48.865 29.137 31.555 +J8B O22 O22 O O -1 45.688 32.781 28.469 +J8B O23 O23 O O -1 48.370 28.683 29.508 +J8B O24 O24 O O -2.00 44.238 33.711 32.404 +J8B O25 O25 O O -2.00 44.906 31.060 30.432 +J8B O26 O26 O O -2.00 48.331 33.322 31.798 +J8B O27 O27 O O -1 47.583 35.841 34.228 loop_ _chem_comp_bond.comp_id @@ -75,23 +76,23 @@ J8B MO2 O7 SING 1.7 0.02 1.7 0.02 J8B MO2 O8 SING 1.7 0.02 1.7 0.02 J8B MO2 O24 SING 1.7 0.02 1.7 0.02 J8B MO2 O25 SING 1.7 0.02 1.7 0.02 -J8B O3 MO3 SING 1.7 0.02 1.7 0.02 -J8B MO3 O4 SING 1.7 0.02 1.7 0.02 -J8B MO3 O9 SING 1.7 0.02 1.7 0.02 -J8B MO3 O26 SING 1.7 0.02 1.7 0.02 -J8B MO3 O27 SING 1.7 0.02 1.7 0.02 +J8B O3 MO3 SING 1.66 0.03 1.66 0.03 +J8B MO3 O4 SING 1.83 0.04 1.83 0.04 +J8B MO3 O9 SING 1.83 0.04 1.83 0.04 +J8B MO3 O26 SING 1.83 0.04 1.83 0.04 +J8B MO3 O27 SING 1.83 0.04 1.83 0.04 J8B O4 MO4 SING 1.7 0.02 1.7 0.02 J8B MO4 O5 SING 1.7 0.02 1.7 0.02 J8B MO4 O7 SING 1.7 0.02 1.7 0.02 J8B MO4 O11 SING 1.7 0.02 1.7 0.02 J8B MO4 O12 SING 1.7 0.02 1.7 0.02 J8B MO4 O26 SING 1.7 0.02 1.7 0.02 -J8B O5 MO8 SING 1.7 0.02 1.7 0.02 -J8B MO5 O13 SING 1.71 0.02 1.71 0.02 -J8B MO5 O14 SING 1.71 0.02 1.71 0.02 -J8B MO5 O15 SING 1.71 0.02 1.71 0.02 -J8B MO5 O16 SING 1.71 0.02 1.71 0.02 -J8B MO5 O25 SING 1.7 0.01 1.7 0.01 +J8B O5 MO8 SING 1.83 0.04 1.83 0.04 +J8B MO5 O13 SING 1.83 0.04 1.83 0.04 +J8B MO5 O14 SING 1.83 0.04 1.83 0.04 +J8B MO5 O15 SING 1.83 0.04 1.83 0.04 +J8B MO5 O16 SING 1.83 0.04 1.83 0.04 +J8B MO5 O25 SING 1.66 0.03 1.66 0.03 J8B MO6 O11 SING 1.7 0.02 1.7 0.02 J8B MO6 O17 SING 1.7 0.02 1.7 0.02 J8B MO6 O18 SING 1.7 0.02 1.7 0.02 @@ -104,21 +105,21 @@ J8B MO7 O16 SING 1.7 0.02 1.7 0.02 J8B MO7 O17 SING 1.7 0.02 1.7 0.02 J8B MO7 O21 SING 1.7 0.02 1.7 0.02 J8B MO7 O23 SING 1.7 0.02 1.7 0.02 -J8B MO8 O16 SING 1.7 0.02 1.7 0.02 -J8B MO8 O20 SING 1.7 0.02 1.7 0.02 -J8B MO8 O22 SING 1.7 0.02 1.7 0.02 -J8B MO8 O25 SING 1.7 0.02 1.7 0.02 +J8B MO8 O16 SING 1.83 0.04 1.83 0.04 +J8B MO8 O20 SING 1.83 0.04 1.83 0.04 +J8B MO8 O22 SING 1.66 0.03 1.66 0.03 +J8B MO8 O25 SING 1.83 0.04 1.83 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J8B acedrg 302 'dictionary generator' +J8B acedrg 311 'dictionary generator' J8B 'acedrg_database' 12 'data source' J8B rdkit 2019.09.1 'Chemoinformatics tool' -J8B servalcat 0.4.92 'optimization tool' -J8B metalCoord 0.1.51 'metal coordination analysis' +J8B metalCoord 0.1.63 'metal coordination analysis' +J8B servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -127,108 +128,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J8B O24 MO1 O4 89.155 11.006 -J8B O24 MO1 O5 89.155 11.006 -J8B O24 MO1 O1 89.155 11.006 -J8B O24 MO1 O2 89.155 11.006 -J8B O24 MO1 O3 159.769 8.607 -J8B O4 MO1 O5 89.155 11.006 -J8B O4 MO1 O1 89.155 11.006 -J8B O4 MO1 O2 159.769 8.607 -J8B O4 MO1 O3 89.155 11.006 -J8B O5 MO1 O1 159.769 8.607 -J8B O5 MO1 O2 89.155 11.006 -J8B O5 MO1 O3 89.155 11.006 -J8B O1 MO1 O2 89.155 11.006 -J8B O1 MO1 O3 89.155 11.006 -J8B O2 MO1 O3 89.155 11.006 -J8B O6 MO2 O7 159.746 8.549 -J8B O6 MO2 O8 89.158 11.009 -J8B O6 MO2 O24 89.158 11.009 -J8B O6 MO2 O25 89.158 11.009 -J8B O6 MO2 O5 89.158 11.009 -J8B O7 MO2 O8 89.158 11.009 -J8B O7 MO2 O24 89.158 11.009 -J8B O7 MO2 O25 89.158 11.009 -J8B O7 MO2 O5 89.158 11.009 -J8B O8 MO2 O24 89.158 11.009 -J8B O8 MO2 O25 89.158 11.009 -J8B O8 MO2 O5 159.746 8.549 -J8B O24 MO2 O25 159.689 8.411 -J8B O24 MO2 O5 89.158 11.009 -J8B O25 MO2 O5 89.158 11.009 -J8B O4 MO3 O26 89.158 10.974 -J8B O4 MO3 O3 89.158 10.974 -J8B O4 MO3 O27 89.158 10.974 -J8B O4 MO3 O9 159.771 8.403 -J8B O26 MO3 O3 89.158 10.974 -J8B O26 MO3 O27 159.827 8.54 -J8B O26 MO3 O9 89.158 10.974 -J8B O3 MO3 O27 89.158 10.974 -J8B O3 MO3 O9 89.158 10.974 -J8B O27 MO3 O9 89.158 10.974 -J8B O7 MO4 O4 89.161 11.004 -J8B O7 MO4 O5 89.161 11.004 -J8B O7 MO4 O11 89.161 11.004 -J8B O7 MO4 O12 89.161 11.004 -J8B O7 MO4 O26 159.777 8.572 -J8B O4 MO4 O5 89.161 11.004 -J8B O4 MO4 O11 159.777 8.572 -J8B O4 MO4 O12 89.161 11.004 -J8B O4 MO4 O26 89.161 11.004 -J8B O5 MO4 O11 89.161 11.004 -J8B O5 MO4 O12 159.777 8.572 -J8B O5 MO4 O26 89.161 11.004 -J8B O11 MO4 O12 89.161 11.004 -J8B O11 MO4 O26 89.161 11.004 -J8B O12 MO4 O26 89.161 11.004 -J8B O15 MO5 O16 88.68 9.049 -J8B O15 MO5 O13 88.68 9.049 -J8B O15 MO5 O14 158.127 7.298 -J8B O15 MO5 O25 91.464 10.878 -J8B O16 MO5 O13 158.127 7.298 -J8B O16 MO5 O14 88.68 9.049 -J8B O16 MO5 O25 91.464 10.878 -J8B O13 MO5 O14 88.68 9.049 -J8B O13 MO5 O25 91.464 10.878 -J8B O14 MO5 O25 91.464 10.878 -J8B O17 MO6 O20 89.159 10.986 -J8B O17 MO6 O11 89.159 10.986 -J8B O17 MO6 O19 89.159 10.986 -J8B O17 MO6 O26 159.826 8.629 -J8B O17 MO6 O18 89.159 10.986 -J8B O20 MO6 O11 89.159 10.986 -J8B O20 MO6 O19 159.763 8.477 -J8B O20 MO6 O26 89.159 10.986 -J8B O20 MO6 O18 89.159 10.986 -J8B O11 MO6 O19 89.159 10.986 -J8B O11 MO6 O26 89.159 10.986 -J8B O11 MO6 O18 159.763 8.477 -J8B O19 MO6 O26 89.159 10.986 -J8B O19 MO6 O18 89.159 10.986 -J8B O26 MO6 O18 89.159 10.986 -J8B O23 MO7 O16 89.16 10.98 -J8B O23 MO7 O17 89.16 10.98 -J8B O23 MO7 O14 89.16 10.98 -J8B O23 MO7 O21 89.16 10.98 -J8B O23 MO7 O11 159.757 8.385 -J8B O16 MO7 O17 89.16 10.98 -J8B O16 MO7 O14 89.16 10.98 -J8B O16 MO7 O21 159.757 8.385 -J8B O16 MO7 O11 89.16 10.98 -J8B O17 MO7 O14 159.813 8.521 -J8B O17 MO7 O21 89.16 10.98 -J8B O17 MO7 O11 89.16 10.98 -J8B O14 MO7 O21 89.16 10.98 -J8B O14 MO7 O11 89.16 10.98 -J8B O21 MO7 O11 89.16 10.98 -J8B O16 MO8 O20 89.162 10.944 -J8B O16 MO8 O22 89.162 10.944 -J8B O16 MO8 O25 89.162 10.944 -J8B O16 MO8 O5 159.901 8.585 -J8B O20 MO8 O22 89.162 10.944 -J8B O20 MO8 O25 159.901 8.585 -J8B O20 MO8 O5 89.162 10.944 -J8B O22 MO8 O25 89.162 10.944 -J8B O22 MO8 O5 89.162 10.944 -J8B O25 MO8 O5 89.162 10.944 +J8B O1 MO1 O2 89.15 11.05 +J8B O1 MO1 O3 89.15 11.05 +J8B O1 MO1 O4 89.15 11.05 +J8B O1 MO1 O5 159.64 8.52 +J8B O1 MO1 O24 89.15 11.05 +J8B O2 MO1 O3 89.15 11.05 +J8B O2 MO1 O4 159.7 8.67 +J8B O2 MO1 O5 89.15 11.05 +J8B O2 MO1 O24 89.15 11.05 +J8B O3 MO1 O4 89.15 11.05 +J8B O3 MO1 O5 89.15 11.05 +J8B O3 MO1 O24 159.7 8.67 +J8B O4 MO1 O5 89.15 11.05 +J8B O4 MO1 O24 89.15 11.05 +J8B O5 MO1 O24 89.15 11.05 +J8B O5 MO2 O6 89.15 11.05 +J8B O5 MO2 O7 89.15 11.05 +J8B O5 MO2 O8 159.62 8.46 +J8B O5 MO2 O24 89.15 11.05 +J8B O5 MO2 O25 89.15 11.05 +J8B O6 MO2 O7 159.68 8.6 +J8B O6 MO2 O8 89.15 11.05 +J8B O6 MO2 O24 89.15 11.05 +J8B O6 MO2 O25 89.15 11.05 +J8B O7 MO2 O8 89.15 11.05 +J8B O7 MO2 O24 89.15 11.05 +J8B O7 MO2 O25 89.15 11.05 +J8B O8 MO2 O24 89.15 11.05 +J8B O8 MO2 O25 89.15 11.05 +J8B O24 MO2 O25 159.68 8.6 +J8B O3 MO3 O4 101.55 2.5 +J8B O3 MO3 O9 101.55 2.5 +J8B O3 MO3 O26 101.55 2.5 +J8B O3 MO3 O27 101.55 2.5 +J8B O4 MO3 O9 155.58 3.28 +J8B O4 MO3 O26 87.62 5.08 +J8B O4 MO3 O27 87.62 5.08 +J8B O9 MO3 O26 87.62 5.08 +J8B O9 MO3 O27 87.62 5.08 +J8B O26 MO3 O27 155.58 3.28 +J8B O4 MO4 O5 89.15 11.02 +J8B O4 MO4 O7 89.15 11.02 +J8B O4 MO4 O11 159.83 8.84 +J8B O4 MO4 O12 89.15 11.02 +J8B O4 MO4 O26 89.15 11.02 +J8B O5 MO4 O7 89.15 11.02 +J8B O5 MO4 O11 89.15 11.02 +J8B O5 MO4 O12 159.75 8.66 +J8B O5 MO4 O26 89.15 11.02 +J8B O7 MO4 O11 89.15 11.02 +J8B O7 MO4 O12 89.15 11.02 +J8B O7 MO4 O26 159.83 8.84 +J8B O11 MO4 O12 89.15 11.02 +J8B O11 MO4 O26 89.15 11.02 +J8B O12 MO4 O26 89.15 11.02 +J8B O13 MO5 O14 87.62 5.08 +J8B O13 MO5 O15 87.62 5.08 +J8B O13 MO5 O16 155.58 3.28 +J8B O13 MO5 O25 101.55 2.5 +J8B O14 MO5 O15 155.58 3.28 +J8B O14 MO5 O16 87.62 5.08 +J8B O14 MO5 O25 101.55 2.5 +J8B O15 MO5 O16 87.62 5.08 +J8B O15 MO5 O25 101.55 2.5 +J8B O16 MO5 O25 101.55 2.5 +J8B O11 MO6 O17 89.16 10.98 +J8B O11 MO6 O18 159.82 8.63 +J8B O11 MO6 O19 89.16 10.98 +J8B O11 MO6 O20 89.16 10.98 +J8B O11 MO6 O26 89.16 10.98 +J8B O17 MO6 O18 89.16 10.98 +J8B O17 MO6 O19 89.16 10.98 +J8B O17 MO6 O20 89.16 10.98 +J8B O17 MO6 O26 159.82 8.63 +J8B O18 MO6 O19 89.16 10.98 +J8B O18 MO6 O20 89.16 10.98 +J8B O18 MO6 O26 89.16 10.98 +J8B O19 MO6 O20 159.82 8.63 +J8B O19 MO6 O26 89.16 10.98 +J8B O20 MO6 O26 89.16 10.98 +J8B O11 MO7 O14 89.16 11.0 +J8B O11 MO7 O16 89.16 11.0 +J8B O11 MO7 O17 89.16 11.0 +J8B O11 MO7 O21 89.16 11.0 +J8B O11 MO7 O23 159.8 8.61 +J8B O14 MO7 O16 89.16 11.0 +J8B O14 MO7 O17 159.8 8.61 +J8B O14 MO7 O21 89.16 11.0 +J8B O14 MO7 O23 89.16 11.0 +J8B O16 MO7 O17 89.16 11.0 +J8B O16 MO7 O21 159.8 8.61 +J8B O16 MO7 O23 89.16 11.0 +J8B O17 MO7 O21 89.16 11.0 +J8B O17 MO7 O23 89.16 11.0 +J8B O21 MO7 O23 89.16 11.0 +J8B O5 MO8 O16 155.58 3.28 +J8B O5 MO8 O20 87.62 5.08 +J8B O5 MO8 O22 101.55 2.5 +J8B O5 MO8 O25 87.62 5.08 +J8B O16 MO8 O20 87.62 5.08 +J8B O16 MO8 O22 101.55 2.5 +J8B O16 MO8 O25 87.62 5.08 +J8B O20 MO8 O22 101.55 2.5 +J8B O20 MO8 O25 155.58 3.28 +J8B O22 MO8 O25 101.55 2.5 diff --git a/j/J8E.cif b/j/J8E.cif index c000adc9d5..054a3e778d 100644 --- a/j/J8E.cif +++ b/j/J8E.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level J8E J8E . NON-POLYMER 12 10 . data_comp_J8E - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,22 +20,22 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J8E MO3 MO3 MO MO 10.00 60.457 31.098 12.359 -J8E MO4 MO4 MO MO 10.00 58.150 30.624 12.647 -J8E MO7 MO7 MO MO 3.00 58.279 33.782 14.427 -J8E MO8 MO8 MO MO 3.00 58.761 33.534 10.657 -J8E O11 O11 O O -2 57.696 32.069 13.675 -J8E O31 O31 O O -2 61.011 30.008 11.236 -J8E O32 O32 O O -2 61.750 30.993 13.649 -J8E O33 O33 O O -2 61.300 32.635 11.834 -J8E O34 O34 O O -2 59.451 30.019 13.465 -J8E O41 O41 O O -2 58.968 31.783 11.514 -J8E O44 O44 O O -2 56.753 29.730 13.420 -J8E O45 O45 O O -2 58.016 29.463 11.239 -J8E O81 O81 O O -1 58.348 33.646 8.745 -J8E O91 O91 O O -1 57.701 34.310 16.224 -J8E H6 H6 H H 0 57.489 33.652 8.635 -J8E H7 H7 H H 0 56.836 34.320 16.258 +J8E MO4 MO4 MO MO 10.00 58.105 30.379 12.631 +J8E MO7 MO7 MO MO 3.00 58.807 32.918 14.257 +J8E MO3 MO3 MO MO 10.00 60.517 31.095 12.469 +J8E MO8 MO8 MO MO 3.00 58.475 33.340 11.435 +J8E O11 O11 O O -2 57.386 31.878 13.395 +J8E O31 O31 O O -1 61.314 29.904 11.632 +J8E O32 O32 O O -1 61.626 31.358 13.901 +J8E O33 O33 O O -1 61.217 32.613 11.725 +J8E O34 O34 O O -2 59.407 30.098 13.594 +J8E O41 O41 O O -2 59.004 31.354 11.421 +J8E O44 O44 O O -1 56.762 29.404 13.402 +J8E O45 O45 O O -1 58.229 29.008 11.425 +J8E O81 O81 O O -1 57.856 34.202 9.787 +J8E O91 O91 O O -1 59.449 34.575 13.429 +J8E H6 H6 H H 0 56.990 34.209 9.773 +J8E H7 H7 H H 0 58.798 35.144 13.379 loop_ _chem_comp_acedrg.comp_id @@ -65,20 +64,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J8E O11 MO4 SING n 1.83 0.04 1.83 0.04 -J8E O11 MO7 SING n 1.96 0.23 1.96 0.23 -J8E O31 MO3 SING n 1.66 0.03 1.66 0.03 -J8E O32 MO3 SING n 1.83 0.04 1.83 0.04 -J8E O33 MO3 SING n 1.83 0.04 1.83 0.04 -J8E O34 MO3 SING n 1.83 0.04 1.83 0.04 -J8E O34 MO4 SING n 1.66 0.03 1.66 0.03 -J8E O41 MO3 SING n 1.83 0.04 1.83 0.04 -J8E O41 MO4 SING n 1.83 0.04 1.83 0.04 -J8E O41 MO8 SING n 1.96 0.23 1.96 0.23 -J8E O44 MO4 SING n 1.83 0.04 1.83 0.04 -J8E O45 MO4 SING n 1.83 0.04 1.83 0.04 -J8E O81 MO8 SING n 1.96 0.23 1.96 0.23 -J8E O91 MO7 SING n 1.96 0.23 1.96 0.23 +J8E O11 MO4 SINGLE n 1.83 0.04 1.83 0.04 +J8E O11 MO7 SINGLE n 1.96 0.23 1.96 0.23 +J8E O31 MO3 SINGLE n 1.66 0.03 1.66 0.03 +J8E O32 MO3 SINGLE n 1.83 0.04 1.83 0.04 +J8E O33 MO3 SINGLE n 1.83 0.04 1.83 0.04 +J8E O34 MO3 SINGLE n 1.83 0.04 1.83 0.04 +J8E O34 MO4 SINGLE n 1.66 0.03 1.66 0.03 +J8E O41 MO3 SINGLE n 1.83 0.04 1.83 0.04 +J8E O41 MO4 SINGLE n 1.83 0.04 1.83 0.04 +J8E O41 MO8 SINGLE n 1.96 0.23 1.96 0.23 +J8E O44 MO4 SINGLE n 1.83 0.04 1.83 0.04 +J8E O45 MO4 SINGLE n 1.83 0.04 1.83 0.04 +J8E O81 MO8 SINGLE n 1.96 0.23 1.96 0.23 +J8E O91 MO7 SINGLE n 1.96 0.23 1.96 0.23 J8E O81 H6 SINGLE n 0.972 0.0180 0.866 0.0200 J8E O91 H7 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -89,44 +88,43 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -J8E MO7 O91 H7 109.47 5.0 -J8E MO8 O81 H6 109.47 5.0 -J8E O31 MO3 O32 101.548 2.503 -J8E O31 MO3 O33 101.548 2.503 -J8E O31 MO3 O34 101.548 2.503 -J8E O31 MO3 O41 101.548 2.503 -J8E O32 MO3 O33 87.624 5.078 -J8E O32 MO3 O34 87.624 5.078 -J8E O32 MO3 O41 155.582 3.277 -J8E O33 MO3 O34 155.582 3.277 -J8E O33 MO3 O41 87.624 5.078 -J8E O34 MO3 O41 87.624 5.078 -J8E O44 MO4 O45 87.624 5.078 -J8E O44 MO4 O11 87.624 5.078 -J8E O44 MO4 O34 101.548 2.503 -J8E O44 MO4 O41 155.582 3.277 -J8E O45 MO4 O11 155.582 3.277 -J8E O45 MO4 O34 101.548 2.503 -J8E O45 MO4 O41 87.624 5.078 -J8E O11 MO4 O34 101.548 2.503 -J8E O11 MO4 O41 87.624 5.078 -J8E O34 MO4 O41 101.548 2.503 -J8E O11 MO7 O91 120.001 5.0 -J8E O81 MO8 O41 120.001 5.0 +J8E MO4 O11 MO7 109.47 5.0 +J8E MO4 O34 MO3 109.47 5.0 +J8E MO4 O41 MO3 109.47 5.0 +J8E MO4 O41 MO8 109.47 5.0 +J8E MO7 O91 H7 109.47 5.0 +J8E MO3 O41 MO8 109.47 5.0 +J8E MO8 O81 H6 109.47 5.0 +J8E O31 MO3 O32 101.55 2.5 +J8E O31 MO3 O33 101.55 2.5 +J8E O31 MO3 O34 101.55 2.5 +J8E O31 MO3 O41 101.55 2.5 +J8E O32 MO3 O33 87.62 5.08 +J8E O32 MO3 O34 87.62 5.08 +J8E O32 MO3 O41 155.58 3.28 +J8E O33 MO3 O34 155.58 3.28 +J8E O33 MO3 O41 87.62 5.08 +J8E O34 MO3 O41 87.62 5.08 +J8E O44 MO4 O45 87.62 5.08 +J8E O44 MO4 O11 87.62 5.08 +J8E O44 MO4 O34 101.55 2.5 +J8E O44 MO4 O41 155.58 3.28 +J8E O45 MO4 O11 155.58 3.28 +J8E O45 MO4 O34 101.55 2.5 +J8E O45 MO4 O41 87.62 5.08 +J8E O11 MO4 O34 101.55 2.5 +J8E O11 MO4 O41 87.62 5.08 +J8E O34 MO4 O41 101.55 2.5 +J8E O11 MO7 O91 120.0 5.0 +J8E O81 MO8 O41 120.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J8E acedrg 290 "dictionary generator" -J8E acedrg_database 12 "data source" -J8E rdkit 2019.09.1 "Chemoinformatics tool" -J8E servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -J8E servalcat 0.4.62 'optimization tool' +J8E acedrg 311 'dictionary generator' +J8E 'acedrg_database' 12 'data source' +J8E rdkit 2019.09.1 'Chemoinformatics tool' +J8E servalcat 0.4.93 'optimization tool' +J8E metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/J9H.cif b/j/J9H.cif index deffd328db..22437003de 100644 --- a/j/J9H.cif +++ b/j/J9H.cif @@ -20,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -J9H PT PT PT PT 7.00 41.055 11.977 54.938 -J9H C9A C9A C CH3 0 38.996 13.290 57.284 -J9H C9 C9 C CR6 0 40.266 12.887 57.975 -J9H C8 C8 C CR16 0 40.453 13.156 59.352 -J9H C7 C7 C CR16 0 41.605 12.787 59.971 -J9H N10 N10 N NRD6 0 41.196 12.276 57.245 -J9H C10 C10 C CR66 0 42.343 11.910 57.868 -J9H C6A C6A C CR66 0 42.606 12.138 59.229 -J9H C1A C1A C CR66 0 43.321 11.258 57.074 -J9H C4A C4A C CR66 0 44.523 10.853 57.645 -J9H C5 C5 C CR16 0 44.769 11.087 58.994 -J9H C6 C6 C CR16 0 43.853 11.707 59.775 -J9H N1 N1 N NRD6 -1 43.046 11.034 55.716 -J9H C2 C2 C CR6 0 43.929 10.417 54.919 -J9H C2A C2A C CH3 0 43.527 10.218 53.486 -J9H C3 C3 C CR16 0 45.158 9.986 55.385 -J9H C4 C4 C CH2 0 45.540 10.166 56.782 -J9H CP CP C CH3 -1 40.330 9.920 55.861 -J9H C21 C21 C C -2 39.842 13.714 53.783 -J9H C22 C22 C C -2 39.097 12.666 53.706 -J9H N2 N2 N N -1 40.920 12.244 52.630 -J9H H1 H1 H H 0 38.275 13.365 57.929 -J9H H2 H2 H H 0 38.756 12.622 56.625 -J9H H3 H3 H H 0 39.120 14.144 56.843 -J9H H4 H4 H H 0 39.772 13.592 59.838 -J9H H5 H5 H H 0 41.732 12.965 60.893 -J9H H6 H6 H H 0 45.593 10.806 59.372 -J9H H7 H7 H H 0 44.036 11.854 60.675 -J9H H8 H8 H H 0 42.582 10.003 53.440 -J9H H9 H9 H H 0 44.039 9.490 53.096 -J9H H10 H10 H H 0 43.696 11.034 52.987 -J9H H11 H11 H H 0 45.776 9.567 54.812 -J9H H12 H12 H H 0 46.393 10.667 56.835 -J9H H13 H13 H H 0 45.760 9.289 57.186 -J9H H14 H14 H H 0 39.397 9.836 55.735 -J9H H15 H15 H H 0 40.525 9.885 56.785 -J9H H16 H16 H H 0 40.770 9.208 55.422 -J9H H17 H17 H H 0 40.842 11.440 52.246 -J9H H18 H18 H H 0 41.678 12.612 52.333 +J9H PT PT PT PT 7.00 0.187 2.212 1.065 +J9H C9A C9A C CH3 0 -3.301 2.391 1.037 +J9H C9 C9 C CR6 0 -2.673 1.075 0.680 +J9H C8 C8 C CR16 0 -3.465 -0.099 0.690 +J9H C7 C7 C CR16 0 -2.917 -1.301 0.371 +J9H N10 N10 N NRD6 0 -1.372 1.050 0.386 +J9H C10 C10 C CR66 0 -0.847 -0.150 0.029 +J9H C6A C6A C CR66 0 -1.561 -1.361 0.019 +J9H C1A C1A C CR66 0 0.526 -0.160 -0.304 +J9H C4A C4A C CR66 0 1.145 -1.346 -0.688 +J9H C5 C5 C CR16 0 0.426 -2.536 -0.692 +J9H C6 C6 C CR16 0 -0.884 -2.562 -0.350 +J9H N1 N1 N NRD6 -1 1.207 1.065 -0.304 +J9H C2 C2 C CR6 0 2.419 1.155 -0.899 +J9H C2A C2A C CH3 0 3.006 2.507 -1.188 +J9H C3 C3 C CR16 0 3.143 0.025 -1.247 +J9H C4 C4 C CH2 0 2.600 -1.312 -1.050 +J9H CP CP C CH3 -1 0.726 1.096 2.563 +J9H C21 C21 C C -2 1.650 3.305 1.722 +J9H C22 C22 C C -2 1.126 4.399 1.184 +J9H N2 N2 N N -1 -0.650 3.425 2.495 +J9H H1 H1 H H 0 -4.192 2.446 0.658 +J9H H2 H2 H H 0 -2.763 3.117 0.688 +J9H H3 H3 H H 0 -3.359 2.473 2.001 +J9H H4 H4 H H 0 -4.377 -0.042 0.923 +J9H H5 H5 H H 0 -3.449 -2.084 0.365 +J9H H6 H6 H H 0 0.861 -3.342 -0.941 +J9H H7 H7 H H 0 -1.351 -3.365 -0.371 +J9H H8 H8 H H 0 2.297 3.171 -1.208 +J9H H9 H9 H H 0 3.454 2.495 -2.050 +J9H H10 H10 H H 0 3.645 2.738 -0.495 +J9H H11 H11 H H 0 4.005 0.094 -1.619 +J9H H12 H12 H H 0 3.116 -1.788 -0.351 +J9H H13 H13 H H 0 2.747 -1.858 -1.864 +J9H H14 H14 H H 0 0.109 0.390 2.673 +J9H H15 H15 H H 0 0.775 1.576 3.376 +J9H H16 H16 H H 0 1.577 0.734 2.368 +J9H H17 H17 H H 0 -1.133 4.106 2.179 +J9H H18 H18 H H 0 -1.133 2.998 3.113 loop_ _chem_comp_tree.comp_id @@ -166,12 +166,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -J9H N1 PT SING n 2.310 0.04 2.310 0.04 -J9H PT N10 SING n 2.310 0.04 2.310 0.04 -J9H PT C22 SING n 2.360 0.04 2.360 0.04 -J9H C21 PT SING n 2.360 0.04 2.360 0.04 -J9H CP PT SING n 2.360 0.04 2.360 0.04 -J9H PT N2 SING n 2.310 0.04 2.310 0.04 +J9H N1 PT SINGLE n 2.05 0.01 2.05 0.01 +J9H PT N10 SINGLE n 2.05 0.01 2.05 0.01 +J9H PT C22 SINGLE n 2.360 0.04 2.360 0.04 +J9H C21 PT SINGLE n 1.94 0.01 1.94 0.01 +J9H CP PT SINGLE n 1.94 0.01 1.94 0.01 +J9H PT N2 SINGLE n 2.05 0.01 2.05 0.01 J9H C3 C4 SINGLE n 1.454 0.0200 1.454 0.0200 J9H C4A C4 SINGLE n 1.499 0.0120 1.499 0.0120 J9H C2 C3 DOUBLE n 1.365 0.0200 1.365 0.0200 @@ -221,8 +221,6 @@ J9H PT N1 C2 121.0660 5.0 J9H PT N1 C1A 121.0660 5.0 J9H PT N10 C10 121.0285 5.0 J9H PT N10 C9 121.0285 5.0 -J9H PT C22 C21 180.00 5.0 -J9H PT C21 C22 180.00 5.0 J9H PT CP H14 109.47 5.0 J9H PT CP H15 109.47 5.0 J9H PT CP H16 109.47 5.0 @@ -285,6 +283,16 @@ J9H H14 CP H15 109.471 3.00 J9H H14 CP H16 109.471 3.00 J9H H15 CP H16 109.471 3.00 J9H H17 N2 H18 108.363 3.00 +J9H N1 PT N10 90.0 5.0 +J9H N1 PT C21 90.0 5.0 +J9H N1 PT CP 90.0 5.0 +J9H N1 PT N2 180.0 5.0 +J9H N10 PT C21 180.0 5.0 +J9H N10 PT CP 90.0 5.0 +J9H N10 PT N2 90.0 5.0 +J9H C21 PT CP 90.0 5.0 +J9H C21 PT N2 90.0 5.0 +J9H CP PT N2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -320,6 +328,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +J9H plan-5 PT 0.060 +J9H plan-5 N1 0.060 +J9H plan-5 C2 0.060 +J9H plan-5 C1A 0.060 +J9H plan-6 PT 0.060 +J9H plan-6 N10 0.060 +J9H plan-6 C10 0.060 +J9H plan-6 C9 0.060 J9H plan-1 C10 0.020 J9H plan-1 C1A 0.020 J9H plan-1 C4 0.020 @@ -381,7 +397,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -J9H acedrg 300 "dictionary generator" -J9H acedrg_database 12 "data source" -J9H rdkit 2019.09.1 "Chemoinformatics tool" -J9H servalcat 0.4.88 'optimization tool' +J9H acedrg 311 'dictionary generator' +J9H 'acedrg_database' 12 'data source' +J9H rdkit 2019.09.1 'Chemoinformatics tool' +J9H servalcat 0.4.93 'optimization tool' +J9H metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JCT.cif b/j/JCT.cif index f27c47a0db..cc458f424b 100644 --- a/j/JCT.cif +++ b/j/JCT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level JCT JCT "biotinylated ruthenium cyclopentadienide" NON-POLYMER 73 40 . data_comp_JCT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,80 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JCT RU1 RU1 RU RU 4.00 29.503 25.121 -15.879 -JCT C1 C1 C CR5 0 18.210 28.436 -7.251 -JCT N1 N1 N NH1 0 19.542 28.559 -7.104 -JCT O1 O1 O O 0 17.378 28.365 -6.334 -JCT S1 S1 S S2 0 20.049 26.106 -9.394 -JCT C2 C2 C CH1 0 20.259 28.549 -8.360 -JCT N2 N2 N NH1 0 17.940 28.411 -8.569 -JCT O2 O2 O O 0 18.758 25.644 -16.978 -JCT C3 C3 C CH2 0 21.101 27.289 -8.563 -JCT N3 N3 N NR6 0 20.361 25.482 -15.397 -JCT C4 C4 C CH1 0 19.112 28.572 -9.404 -JCT C5 C5 C CH1 0 19.384 27.433 -10.447 -JCT C6 C6 C CH2 0 18.228 26.977 -11.344 -JCT C7 C7 C CH2 0 18.569 25.974 -12.455 -JCT C8 C8 C CH2 0 17.707 26.067 -13.722 -JCT C9 C9 C CH2 0 17.984 25.029 -14.828 -JCT C10 C10 C C 0 19.068 25.413 -15.813 -JCT C11 C11 C CH2 0 22.306 26.761 -16.188 -JCT C12 C12 C CH2 0 21.087 26.759 -15.283 -JCT N4 N4 N NR6 0 23.115 25.553 -15.960 -JCT C13 C13 C CH2 0 22.419 24.257 -15.972 -JCT N5 N5 N NRD6 0 27.340 25.780 -15.499 -JCT C14 C14 C CH2 0 21.190 24.304 -15.082 -JCT O3 O3 O OC -1 28.702 24.741 -17.759 -JCT O4 O4 O O 0 27.446 26.182 -18.895 -JCT C17 C17 C CR6 0 26.786 25.614 -16.683 -JCT C19 C19 C CR66 0 26.527 25.883 -14.402 -JCT C18 C18 C CR66 0 25.110 25.815 -14.490 -JCT C20 C20 C CR16 0 27.136 26.064 -13.143 -JCT C16 C16 C CR16 0 25.393 25.530 -16.878 -JCT C21 C21 C CR16 0 26.374 26.173 -12.018 -JCT C15 C15 C CR6 0 24.528 25.629 -15.799 -JCT C23 C23 C CR16 0 24.358 25.932 -13.295 -JCT C22 C22 C CR16 0 24.978 26.107 -12.092 -JCT C24 C24 C C 0 27.716 25.500 -17.879 -JCT C25 C25 C CR15 -1 30.625 26.557 -17.172 -JCT C26 C26 C CR15 0 30.481 27.120 -15.886 -JCT C27 C27 C CR15 0 31.347 25.352 -17.042 -JCT C28 C28 C CR15 0 31.651 25.171 -15.676 -JCT C29 C29 C CR15 0 31.116 26.264 -14.962 -JCT O5 O5 O O -2 28.352 23.556 -15.030 -JCT H1 H1 H H 0 19.915 28.621 -6.328 -JCT H2 H2 H H 0 20.819 29.357 -8.438 -JCT H3 H3 H H 0 17.133 28.327 -8.863 -JCT H4 H4 H H 0 21.898 27.491 -9.115 -JCT H5 H5 H H 0 21.404 26.930 -7.691 -JCT H6 H6 H H 0 19.080 29.448 -9.857 -JCT H7 H7 H H 0 20.122 27.744 -11.048 -JCT H8 H8 H H 0 17.831 27.776 -11.755 -JCT H9 H9 H H 0 17.541 26.576 -10.773 -JCT H10 H10 H H 0 18.483 25.065 -12.092 -JCT H11 H11 H H 0 19.509 26.088 -12.717 -JCT H12 H12 H H 0 17.823 26.962 -14.111 -JCT H13 H13 H H 0 16.763 25.981 -13.463 -JCT H14 H14 H H 0 17.150 24.877 -15.320 -JCT H15 H15 H H 0 18.218 24.173 -14.409 -JCT H16 H16 H H 0 22.841 27.562 -16.009 -JCT H17 H17 H H 0 22.016 26.796 -17.122 -JCT H18 H18 H H 0 21.366 26.898 -14.360 -JCT H19 H19 H H 0 20.499 27.494 -15.534 -JCT H20 H20 H H 0 23.019 23.551 -15.655 -JCT H21 H21 H H 0 22.147 24.033 -16.885 -JCT H22 H22 H H 0 20.667 23.493 -15.212 -JCT H23 H23 H H 0 21.466 24.337 -14.147 -JCT H24 H24 H H 0 28.077 26.109 -13.084 -JCT H25 H25 H H 0 25.042 25.409 -17.745 -JCT H26 H26 H H 0 26.794 26.293 -11.181 -JCT H27 H27 H H 0 23.418 25.890 -13.328 -JCT H28 H28 H H 0 24.463 26.184 -11.305 -JCT HC25 HC25 H H 0 30.296 26.921 -17.975 -JCT HC26 HC26 H H 0 30.040 27.926 -15.681 -JCT HC27 HC27 H H 0 31.585 24.771 -17.744 -JCT HC28 HC28 H H 0 32.126 24.448 -15.307 -JCT HC29 HC29 H H 0 31.172 26.398 -14.032 +JCT RU1 RU1 RU RU 4.00 29.984 25.170 -16.915 +JCT C1 C1 C CR5 0 15.313 29.430 -8.452 +JCT N1 N1 N NH1 0 16.291 29.592 -7.542 +JCT O1 O1 O O 0 14.096 29.535 -8.241 +JCT S1 S1 S S2 0 17.833 26.737 -8.503 +JCT C2 C2 C CH1 0 17.615 29.358 -8.075 +JCT N2 N2 N NH1 0 15.890 29.143 -9.633 +JCT O2 O2 O O 0 19.196 26.399 -15.675 +JCT C3 C3 C CH2 0 18.293 28.126 -7.475 +JCT N3 N3 N NR6 0 21.135 25.865 -14.616 +JCT C4 C4 C CH1 0 17.337 29.115 -9.582 +JCT C5 C5 C CH1 0 18.025 27.764 -9.992 +JCT C6 C6 C CH2 0 17.530 27.044 -11.250 +JCT C7 C7 C CH2 0 18.448 25.966 -11.839 +JCT C8 C8 C CH2 0 17.920 25.315 -13.130 +JCT C9 C9 C CH2 0 18.944 24.690 -14.098 +JCT C10 C10 C C 0 19.788 25.707 -14.849 +JCT C11 C11 C CH2 0 22.935 26.475 -16.197 +JCT C12 C12 C CH2 0 21.867 26.990 -15.243 +JCT N4 N4 N NR6 0 23.804 25.492 -15.524 +JCT C13 C13 C CH2 0 23.096 24.411 -14.814 +JCT N5 N5 N NRD6 1 27.987 25.177 -16.403 +JCT C14 C14 C CH2 0 22.078 25.008 -13.863 +JCT O3 O3 O OC -1 28.840 25.071 -18.936 +JCT O4 O4 O O 0 26.771 25.215 -19.728 +JCT C17 C17 C CR6 0 27.083 25.229 -17.356 +JCT C19 C19 C CR66 0 27.573 25.227 -15.101 +JCT C18 C18 C CR66 0 26.204 25.331 -14.726 +JCT C20 C20 C CR16 0 28.571 25.158 -14.107 +JCT C16 C16 C CR16 0 25.700 25.338 -17.094 +JCT C21 C21 C CR16 0 28.238 25.193 -12.788 +JCT C15 C15 C CR6 0 25.218 25.438 -15.788 +JCT C23 C23 C CR16 0 25.916 25.394 -13.336 +JCT C22 C22 C CR16 0 26.904 25.316 -12.400 +JCT C24 C24 C C 0 27.600 25.167 -18.786 +JCT C25 C25 C CR15 -1 30.879 26.842 -18.034 +JCT C26 C26 C CR15 0 30.751 27.256 -16.692 +JCT C27 C27 C CR15 0 31.752 25.734 -18.067 +JCT C28 C28 C CR15 0 32.163 25.463 -16.745 +JCT C29 C29 C CR15 0 31.545 26.405 -15.895 +JCT O5 O5 O O -1 30.470 23.220 -17.589 +JCT H1 H1 H H 0 16.126 29.814 -6.724 +JCT H2 H2 H H 0 18.178 30.159 -7.949 +JCT H3 H3 H H 0 15.419 29.007 -10.343 +JCT H4 H4 H H 0 19.277 28.241 -7.471 +JCT H5 H5 H H 0 17.989 27.983 -6.544 +JCT H6 H6 H H 0 17.702 29.858 -10.119 +JCT H7 H7 H H 0 19.001 27.948 -10.111 +JCT H8 H8 H H 0 17.367 27.718 -11.944 +JCT H9 H9 H H 0 16.666 26.630 -11.041 +JCT H10 H10 H H 0 18.582 25.260 -11.168 +JCT H11 H11 H H 0 19.328 26.363 -12.023 +JCT H12 H12 H H 0 17.413 25.985 -13.639 +JCT H13 H13 H H 0 17.288 24.608 -12.875 +JCT H14 H14 H H 0 18.454 24.149 -14.752 +JCT H15 H15 H H 0 19.503 24.074 -13.600 +JCT H16 H16 H H 0 23.469 27.230 -16.518 +JCT H17 H17 H H 0 22.503 26.062 -16.974 +JCT H18 H18 H H 0 22.290 27.531 -14.550 +JCT H19 H19 H H 0 21.257 27.565 -15.732 +JCT H20 H20 H H 0 23.727 23.858 -14.312 +JCT H21 H21 H H 0 22.637 23.833 -15.457 +JCT H22 H22 H H 0 21.612 24.294 -13.409 +JCT H23 H23 H H 0 22.538 25.539 -13.186 +JCT H24 H24 H H 0 29.474 25.066 -14.362 +JCT H25 H25 H H 0 25.090 25.375 -17.811 +JCT H26 H26 H H 0 28.916 25.140 -12.133 +JCT H27 H27 H H 0 25.027 25.481 -13.049 +JCT H28 H28 H H 0 26.684 25.346 -11.482 +JCT HC25 HC25 H H 0 30.457 27.236 -18.777 +JCT HC26 HC26 H H 0 30.228 27.975 -16.382 +JCT HC27 HC27 H H 0 32.014 25.259 -18.836 +JCT HC28 HC28 H H 0 32.748 24.776 -16.476 +JCT HC29 HC29 H H 0 31.644 26.455 -14.960 loop_ _chem_comp_acedrg.comp_id @@ -184,14 +183,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JCT N5 RU1 SING n 2.17 0.2 2.17 0.2 -JCT O3 RU1 SING n 2.12 0.2 2.12 0.2 -JCT RU1 C25 SING n 2.19 0.2 2.19 0.2 -JCT RU1 C26 SING n 2.19 0.2 2.19 0.2 -JCT RU1 C27 SING n 2.19 0.2 2.19 0.2 -JCT RU1 C28 SING n 2.19 0.2 2.19 0.2 -JCT RU1 C29 SING n 2.19 0.2 2.19 0.2 -JCT RU1 O5 SING n 2.12 0.2 2.12 0.2 +JCT N5 RU1 SINGLE n 2.17 0.2 2.17 0.2 +JCT O3 RU1 SINGLE n 2.12 0.2 2.12 0.2 +JCT RU1 C25 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 C26 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 C27 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 C28 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 C29 SINGLE n 2.19 0.2 2.19 0.2 +JCT RU1 O5 SINGLE n 2.12 0.2 2.12 0.2 JCT C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 JCT C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 JCT C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 @@ -276,144 +275,146 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JCT RU1 O3 C24 109.47 5.0 -JCT N1 C1 O1 125.896 1.55 -JCT N1 C1 N2 108.208 1.50 -JCT O1 C1 N2 125.896 1.55 -JCT C1 N1 C2 113.758 1.58 -JCT C1 N1 H1 121.984 3.00 -JCT C2 N1 H1 124.258 3.00 -JCT C3 S1 C5 89.912 3.00 -JCT N1 C2 C3 114.000 3.00 -JCT N1 C2 C4 102.833 1.50 -JCT N1 C2 H2 110.185 1.50 -JCT C3 C2 C4 108.476 3.00 -JCT C3 C2 H2 110.608 1.50 -JCT C4 C2 H2 110.728 1.50 -JCT C1 N2 C4 113.758 1.58 -JCT C1 N2 H3 121.984 3.00 -JCT C4 N2 H3 124.258 3.00 -JCT S1 C3 C2 106.405 3.00 -JCT S1 C3 H4 110.460 1.50 -JCT S1 C3 H5 110.460 1.50 -JCT C2 C3 H4 110.391 1.50 -JCT C2 C3 H5 110.391 1.50 -JCT H4 C3 H5 108.555 1.50 -JCT C10 N3 C12 123.540 3.00 -JCT C10 N3 C14 123.540 3.00 -JCT C12 N3 C14 112.920 1.50 -JCT C2 C4 N2 102.833 1.50 -JCT C2 C4 C5 108.461 1.50 -JCT C2 C4 H6 110.728 1.50 -JCT N2 C4 C5 114.000 3.00 -JCT N2 C4 H6 110.185 1.50 -JCT C5 C4 H6 110.742 1.50 -JCT S1 C5 C4 104.439 3.00 -JCT S1 C5 C6 112.468 3.00 -JCT S1 C5 H7 107.905 1.50 -JCT C4 C5 C6 115.638 3.00 -JCT C4 C5 H7 108.008 1.50 -JCT C6 C5 H7 107.958 1.50 -JCT C5 C6 C7 114.367 3.00 -JCT C5 C6 H8 108.636 1.50 -JCT C5 C6 H9 108.636 1.50 -JCT C7 C6 H8 108.645 1.50 -JCT C7 C6 H9 108.645 1.50 -JCT H8 C6 H9 107.591 1.50 -JCT C6 C7 C8 112.579 3.00 -JCT C6 C7 H10 109.093 1.50 -JCT C6 C7 H11 109.093 1.50 -JCT C8 C7 H10 108.661 1.50 -JCT C8 C7 H11 108.661 1.50 -JCT H10 C7 H11 107.572 1.94 -JCT C7 C8 C9 114.758 3.00 -JCT C7 C8 H12 108.606 1.80 -JCT C7 C8 H13 108.606 1.80 -JCT C9 C8 H12 108.070 1.86 -JCT C9 C8 H13 108.070 1.86 -JCT H12 C8 H13 107.566 1.82 -JCT C8 C9 C10 112.600 2.51 -JCT C8 C9 H14 108.844 1.50 -JCT C8 C9 H15 108.844 1.50 -JCT C10 C9 H14 109.279 1.50 -JCT C10 C9 H15 109.279 1.50 -JCT H14 C9 H15 107.483 2.07 -JCT O2 C10 N3 121.975 1.50 -JCT O2 C10 C9 119.811 1.50 -JCT N3 C10 C9 118.214 1.53 -JCT C12 C11 N4 109.596 1.50 -JCT C12 C11 H16 109.538 1.50 -JCT C12 C11 H17 109.538 1.50 -JCT N4 C11 H16 110.091 1.50 -JCT N4 C11 H17 110.091 1.50 -JCT H16 C11 H17 108.159 1.50 -JCT N3 C12 C11 110.482 1.50 -JCT N3 C12 H18 109.469 1.50 -JCT N3 C12 H19 109.469 1.50 -JCT C11 C12 H18 109.480 1.50 -JCT C11 C12 H19 109.480 1.50 -JCT H18 C12 H19 108.210 1.50 -JCT C11 N4 C13 116.466 1.50 -JCT C11 N4 C15 121.767 1.50 -JCT C13 N4 C15 121.767 1.50 -JCT N4 C13 C14 109.596 1.50 -JCT N4 C13 H20 110.091 1.50 -JCT N4 C13 H21 110.091 1.50 -JCT C14 C13 H20 109.538 1.50 -JCT C14 C13 H21 109.538 1.50 -JCT H20 C13 H21 108.159 1.50 -JCT C17 N5 C19 117.462 1.50 -JCT N3 C14 C13 110.482 1.50 -JCT N3 C14 H22 109.469 1.50 -JCT N3 C14 H23 109.469 1.50 -JCT C13 C14 H22 109.480 1.50 -JCT C13 C14 H23 109.480 1.50 -JCT H22 C14 H23 108.210 1.50 -JCT N5 C17 C16 122.964 1.87 -JCT N5 C17 C24 117.732 1.50 -JCT C16 C17 C24 119.304 1.50 -JCT N5 C19 C18 121.963 1.50 -JCT N5 C19 C20 118.572 1.50 -JCT C18 C19 C20 119.466 1.50 -JCT C19 C18 C15 118.115 1.50 -JCT C19 C18 C23 118.362 1.50 -JCT C15 C18 C23 123.522 1.50 -JCT C19 C20 C21 120.277 1.50 -JCT C19 C20 H24 119.610 1.50 -JCT C21 C20 H24 120.114 1.50 -JCT C17 C16 C15 120.430 1.50 -JCT C17 C16 H25 120.157 1.50 -JCT C15 C16 H25 119.413 1.50 -JCT C20 C21 C22 120.780 1.50 -JCT C20 C21 H26 119.529 1.50 -JCT C22 C21 H26 119.691 1.50 -JCT N4 C15 C18 118.966 1.50 -JCT N4 C15 C16 121.968 1.50 -JCT C18 C15 C16 119.066 2.65 -JCT C18 C23 C22 120.730 1.50 -JCT C18 C23 H27 119.534 1.50 -JCT C22 C23 H27 119.736 1.50 -JCT C21 C22 C23 120.385 1.50 -JCT C21 C22 H28 119.792 1.50 -JCT C23 C22 H28 119.823 1.50 -JCT O3 C24 O4 125.519 2.17 -JCT O3 C24 C17 117.241 1.50 -JCT O4 C24 C17 117.241 1.50 -JCT C26 C25 C27 108.000 1.50 -JCT C26 C25 HC25 126.000 2.30 -JCT C27 C25 HC25 126.000 2.30 -JCT C25 C26 C29 108.000 1.50 -JCT C25 C26 HC26 126.000 2.30 -JCT C29 C26 HC26 126.000 2.30 -JCT C25 C27 C28 108.000 1.50 -JCT C25 C27 HC27 126.000 2.30 -JCT C28 C27 HC27 126.000 2.30 -JCT C27 C28 C29 108.000 1.50 -JCT C27 C28 HC28 126.000 2.30 -JCT C29 C28 HC28 126.000 2.30 -JCT C26 C29 C28 108.000 1.50 -JCT C26 C29 HC29 126.000 2.30 -JCT C28 C29 HC29 126.000 2.30 +JCT RU1 N5 C17 121.2690 5.0 +JCT RU1 N5 C19 121.2690 5.0 +JCT RU1 O3 C24 109.47 5.0 +JCT N1 C1 O1 125.896 1.55 +JCT N1 C1 N2 108.208 1.50 +JCT O1 C1 N2 125.896 1.55 +JCT C1 N1 C2 113.758 1.58 +JCT C1 N1 H1 121.984 3.00 +JCT C2 N1 H1 124.258 3.00 +JCT C3 S1 C5 89.912 3.00 +JCT N1 C2 C3 114.000 3.00 +JCT N1 C2 C4 102.833 1.50 +JCT N1 C2 H2 110.185 1.50 +JCT C3 C2 C4 108.476 3.00 +JCT C3 C2 H2 110.608 1.50 +JCT C4 C2 H2 110.728 1.50 +JCT C1 N2 C4 113.758 1.58 +JCT C1 N2 H3 121.984 3.00 +JCT C4 N2 H3 124.258 3.00 +JCT S1 C3 C2 106.405 3.00 +JCT S1 C3 H4 110.460 1.50 +JCT S1 C3 H5 110.460 1.50 +JCT C2 C3 H4 110.391 1.50 +JCT C2 C3 H5 110.391 1.50 +JCT H4 C3 H5 108.555 1.50 +JCT C10 N3 C12 123.540 3.00 +JCT C10 N3 C14 123.540 3.00 +JCT C12 N3 C14 112.920 1.50 +JCT C2 C4 N2 102.833 1.50 +JCT C2 C4 C5 108.461 1.50 +JCT C2 C4 H6 110.728 1.50 +JCT N2 C4 C5 114.000 3.00 +JCT N2 C4 H6 110.185 1.50 +JCT C5 C4 H6 110.742 1.50 +JCT S1 C5 C4 104.439 3.00 +JCT S1 C5 C6 112.468 3.00 +JCT S1 C5 H7 107.905 1.50 +JCT C4 C5 C6 115.638 3.00 +JCT C4 C5 H7 108.008 1.50 +JCT C6 C5 H7 107.958 1.50 +JCT C5 C6 C7 114.367 3.00 +JCT C5 C6 H8 108.636 1.50 +JCT C5 C6 H9 108.636 1.50 +JCT C7 C6 H8 108.645 1.50 +JCT C7 C6 H9 108.645 1.50 +JCT H8 C6 H9 107.591 1.50 +JCT C6 C7 C8 112.579 3.00 +JCT C6 C7 H10 109.093 1.50 +JCT C6 C7 H11 109.093 1.50 +JCT C8 C7 H10 108.661 1.50 +JCT C8 C7 H11 108.661 1.50 +JCT H10 C7 H11 107.572 1.94 +JCT C7 C8 C9 114.758 3.00 +JCT C7 C8 H12 108.606 1.80 +JCT C7 C8 H13 108.606 1.80 +JCT C9 C8 H12 108.070 1.86 +JCT C9 C8 H13 108.070 1.86 +JCT H12 C8 H13 107.566 1.82 +JCT C8 C9 C10 112.600 2.51 +JCT C8 C9 H14 108.844 1.50 +JCT C8 C9 H15 108.844 1.50 +JCT C10 C9 H14 109.279 1.50 +JCT C10 C9 H15 109.279 1.50 +JCT H14 C9 H15 107.483 2.07 +JCT O2 C10 N3 121.975 1.50 +JCT O2 C10 C9 119.811 1.50 +JCT N3 C10 C9 118.214 1.53 +JCT C12 C11 N4 109.596 1.50 +JCT C12 C11 H16 109.538 1.50 +JCT C12 C11 H17 109.538 1.50 +JCT N4 C11 H16 110.091 1.50 +JCT N4 C11 H17 110.091 1.50 +JCT H16 C11 H17 108.159 1.50 +JCT N3 C12 C11 110.482 1.50 +JCT N3 C12 H18 109.469 1.50 +JCT N3 C12 H19 109.469 1.50 +JCT C11 C12 H18 109.480 1.50 +JCT C11 C12 H19 109.480 1.50 +JCT H18 C12 H19 108.210 1.50 +JCT C11 N4 C13 116.466 1.50 +JCT C11 N4 C15 121.767 1.50 +JCT C13 N4 C15 121.767 1.50 +JCT N4 C13 C14 109.596 1.50 +JCT N4 C13 H20 110.091 1.50 +JCT N4 C13 H21 110.091 1.50 +JCT C14 C13 H20 109.538 1.50 +JCT C14 C13 H21 109.538 1.50 +JCT H20 C13 H21 108.159 1.50 +JCT C17 N5 C19 117.462 1.50 +JCT N3 C14 C13 110.482 1.50 +JCT N3 C14 H22 109.469 1.50 +JCT N3 C14 H23 109.469 1.50 +JCT C13 C14 H22 109.480 1.50 +JCT C13 C14 H23 109.480 1.50 +JCT H22 C14 H23 108.210 1.50 +JCT N5 C17 C16 122.964 1.87 +JCT N5 C17 C24 117.732 1.50 +JCT C16 C17 C24 119.304 1.50 +JCT N5 C19 C18 121.963 1.50 +JCT N5 C19 C20 118.572 1.50 +JCT C18 C19 C20 119.466 1.50 +JCT C19 C18 C15 118.115 1.50 +JCT C19 C18 C23 118.362 1.50 +JCT C15 C18 C23 123.522 1.50 +JCT C19 C20 C21 120.277 1.50 +JCT C19 C20 H24 119.610 1.50 +JCT C21 C20 H24 120.114 1.50 +JCT C17 C16 C15 120.430 1.50 +JCT C17 C16 H25 120.157 1.50 +JCT C15 C16 H25 119.413 1.50 +JCT C20 C21 C22 120.780 1.50 +JCT C20 C21 H26 119.529 1.50 +JCT C22 C21 H26 119.691 1.50 +JCT N4 C15 C18 118.966 1.50 +JCT N4 C15 C16 121.968 1.50 +JCT C18 C15 C16 119.066 2.65 +JCT C18 C23 C22 120.730 1.50 +JCT C18 C23 H27 119.534 1.50 +JCT C22 C23 H27 119.736 1.50 +JCT C21 C22 C23 120.385 1.50 +JCT C21 C22 H28 119.792 1.50 +JCT C23 C22 H28 119.823 1.50 +JCT O3 C24 O4 125.519 2.17 +JCT O3 C24 C17 117.241 1.50 +JCT O4 C24 C17 117.241 1.50 +JCT C26 C25 C27 108.000 1.50 +JCT C26 C25 HC25 126.000 2.30 +JCT C27 C25 HC25 126.000 2.30 +JCT C25 C26 C29 108.000 1.50 +JCT C25 C26 HC26 126.000 2.30 +JCT C29 C26 HC26 126.000 2.30 +JCT C25 C27 C28 108.000 1.50 +JCT C25 C27 HC27 126.000 2.30 +JCT C28 C27 HC27 126.000 2.30 +JCT C27 C28 C29 108.000 1.50 +JCT C27 C28 HC28 126.000 2.30 +JCT C29 C28 HC28 126.000 2.30 +JCT C26 C29 C28 108.000 1.50 +JCT C26 C29 HC29 126.000 2.30 +JCT C28 C29 HC29 126.000 2.30 loop_ _chem_comp_tor.comp_id @@ -425,64 +426,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JCT sp2_sp2_35 N2 C1 N1 C2 0.000 5.0 1 -JCT sp2_sp2_38 O1 C1 N1 H1 0.000 5.0 1 -JCT sp2_sp2_55 N1 C1 N2 C4 0.000 5.0 1 -JCT sp2_sp2_58 O1 C1 N2 H3 0.000 5.0 1 -JCT sp3_sp3_52 S1 C5 C6 C7 180.000 10.0 3 -JCT sp3_sp3_61 C5 C6 C7 C8 180.000 10.0 3 -JCT sp3_sp3_70 C6 C7 C8 C9 180.000 10.0 3 -JCT sp3_sp3_79 C7 C8 C9 C10 180.000 10.0 3 -JCT sp2_sp3_38 O2 C10 C9 C8 120.000 20.0 6 -JCT sp3_sp3_1 N4 C11 C12 N3 -60.000 10.0 3 -JCT sp2_sp3_7 C13 N4 C11 C12 0.000 20.0 6 -JCT sp2_sp3_13 C11 N4 C13 C14 0.000 20.0 6 -JCT sp2_sp2_63 C18 C15 N4 C11 180.000 5.0 2 -JCT sp2_sp2_66 C16 C15 N4 C13 180.000 5.0 2 -JCT sp3_sp3_10 N4 C13 C14 N3 60.000 10.0 3 -JCT sp2_sp3_20 C1 N1 C2 C3 120.000 20.0 6 -JCT const_sp2_sp2_1 C16 C17 N5 C19 0.000 0.0 1 -JCT const_67 C18 C19 N5 C17 0.000 0.0 1 -JCT const_sp2_sp2_3 C15 C16 C17 N5 0.000 0.0 1 -JCT const_sp2_sp2_6 H25 C16 C17 C24 0.000 0.0 1 -JCT sp2_sp2_69 C16 C17 C24 O3 180.000 5.0 2 -JCT sp2_sp2_72 N5 C17 C24 O4 180.000 5.0 2 -JCT const_15 C15 C18 C19 N5 0.000 0.0 1 -JCT const_18 C23 C18 C19 C20 0.000 0.0 1 -JCT const_73 C18 C19 C20 C21 0.000 0.0 1 -JCT const_76 N5 C19 C20 H24 0.000 0.0 1 -JCT const_11 C16 C15 C18 C19 0.000 0.0 1 -JCT const_14 N4 C15 C18 C23 0.000 0.0 1 -JCT const_19 C19 C18 C23 C22 0.000 0.0 1 -JCT const_22 C15 C18 C23 H27 0.000 0.0 1 -JCT const_31 C19 C20 C21 C22 0.000 0.0 1 -JCT const_34 H24 C20 C21 H26 0.000 0.0 1 -JCT const_sp2_sp2_7 C18 C15 C16 C17 0.000 0.0 1 -JCT const_10 N4 C15 C16 H25 0.000 0.0 1 -JCT const_27 C20 C21 C22 C23 0.000 0.0 1 -JCT const_30 H26 C21 C22 H28 0.000 0.0 1 -JCT const_23 C21 C22 C23 C18 0.000 0.0 1 -JCT const_26 H28 C22 C23 H27 0.000 0.0 1 -JCT const_39 C27 C25 C26 C29 0.000 0.0 1 -JCT const_42 HC25 C25 C26 HC26 0.000 0.0 1 -JCT const_77 C26 C25 C27 C28 0.000 0.0 1 -JCT const_80 HC25 C25 C27 HC27 0.000 0.0 1 -JCT const_43 C25 C26 C29 C28 0.000 0.0 1 -JCT const_46 HC26 C26 C29 HC29 0.000 0.0 1 -JCT const_51 C25 C27 C28 C29 0.000 0.0 1 -JCT const_54 HC27 C27 C28 HC28 0.000 0.0 1 -JCT const_47 C27 C28 C29 C26 0.000 0.0 1 -JCT const_50 HC28 C28 C29 HC29 0.000 0.0 1 -JCT sp3_sp3_50 C6 C5 S1 C3 60.000 10.0 3 -JCT sp3_sp3_28 C2 C3 S1 C5 60.000 10.0 3 -JCT sp3_sp3_34 N1 C2 C3 S1 180.000 10.0 3 -JCT sp3_sp3_19 N1 C2 C4 N2 60.000 10.0 3 -JCT sp2_sp3_25 C1 N2 C4 C2 0.000 20.0 6 -JCT sp2_sp2_59 C9 C10 N3 C12 180.000 5.0 2 -JCT sp2_sp2_62 O2 C10 N3 C14 180.000 5.0 2 -JCT sp2_sp3_4 C10 N3 C12 C11 180.000 20.0 6 -JCT sp2_sp3_34 C10 N3 C14 C13 180.000 20.0 6 -JCT sp3_sp3_41 C2 C4 C5 C6 60.000 10.0 3 +JCT sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +JCT sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +JCT sp3_sp3_1 S1 C5 C6 C7 180.000 10.0 3 +JCT sp3_sp3_2 C5 C6 C7 C8 180.000 10.0 3 +JCT sp3_sp3_3 C6 C7 C8 C9 180.000 10.0 3 +JCT sp3_sp3_4 C7 C8 C9 C10 180.000 10.0 3 +JCT sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +JCT sp3_sp3_5 N4 C11 C12 N3 -60.000 10.0 3 +JCT sp2_sp3_2 C13 N4 C11 C12 0.000 20.0 6 +JCT sp2_sp3_3 C11 N4 C13 C14 0.000 20.0 6 +JCT sp2_sp2_3 C18 C15 N4 C11 180.000 5.0 2 +JCT sp3_sp3_6 N4 C13 C14 N3 60.000 10.0 3 +JCT sp2_sp3_4 C1 N1 C2 C3 120.000 20.0 6 +JCT const_0 C24 C17 N5 C19 180.000 0.0 1 +JCT const_1 C18 C19 N5 C17 0.000 0.0 1 +JCT const_2 C15 C16 C17 C24 180.000 0.0 1 +JCT sp2_sp2_4 N5 C17 C24 O3 0.000 5.0 2 +JCT const_3 C15 C18 C19 N5 0.000 0.0 1 +JCT const_4 N5 C19 C20 C21 180.000 0.0 1 +JCT const_5 N4 C15 C18 C19 180.000 0.0 1 +JCT const_6 C19 C18 C23 C22 0.000 0.0 1 +JCT const_7 C19 C20 C21 C22 0.000 0.0 1 +JCT const_8 N4 C15 C16 C17 180.000 0.0 1 +JCT const_9 C20 C21 C22 C23 0.000 0.0 1 +JCT const_10 C21 C22 C23 C18 0.000 0.0 1 +JCT const_11 C27 C25 C26 C29 0.000 0.0 1 +JCT const_12 C26 C25 C27 C28 0.000 0.0 1 +JCT const_13 C25 C26 C29 C28 0.000 0.0 1 +JCT const_14 C25 C27 C28 C29 0.000 0.0 1 +JCT const_15 C27 C28 C29 C26 0.000 0.0 1 +JCT sp3_sp3_7 C6 C5 S1 C3 60.000 10.0 3 +JCT sp3_sp3_8 C2 C3 S1 C5 60.000 10.0 3 +JCT sp3_sp3_9 N1 C2 C3 S1 180.000 10.0 3 +JCT sp3_sp3_10 N1 C2 C4 N2 60.000 10.0 3 +JCT sp2_sp3_5 C1 N2 C4 C2 0.000 20.0 6 +JCT sp2_sp2_5 O2 C10 N3 C12 0.000 5.0 2 +JCT sp2_sp3_6 C10 N3 C12 C11 180.000 20.0 6 +JCT sp2_sp3_7 C10 N3 C14 C13 180.000 20.0 6 +JCT sp3_sp3_11 C2 C4 C5 C6 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -501,6 +483,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +JCT plan-11 RU1 0.060 +JCT plan-11 N5 0.060 +JCT plan-11 C17 0.060 +JCT plan-11 C19 0.060 JCT plan-1 C15 0.020 JCT plan-1 C16 0.020 JCT plan-1 C17 0.020 @@ -607,14 +593,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JCT acedrg 290 "dictionary generator" -JCT acedrg_database 12 "data source" -JCT rdkit 2019.09.1 "Chemoinformatics tool" -JCT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JCT servalcat 0.4.62 'optimization tool' +JCT acedrg 311 'dictionary generator' +JCT 'acedrg_database' 12 'data source' +JCT rdkit 2019.09.1 'Chemoinformatics tool' +JCT servalcat 0.4.93 'optimization tool' +JCT metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JGH.cif b/j/JGH.cif index 7735e7e246..65ec83cbb8 100644 --- a/j/JGH.cif +++ b/j/JGH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level JGH JGH "1:2 Ce-substituted Keggin" NON-POLYMER 80 80 . data_comp_JGH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,109 +20,109 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JGH CE1 CE1 CE CE 16.00 41.562 8.858 4.538 -JGH W12 W12 W W 11.00 36.345 6.173 2.024 -JGH W13 W13 W W 10.00 39.181 6.265 3.406 -JGH W14 W14 W W 11.00 38.861 7.306 0.445 -JGH W15 W15 W W 11.00 39.840 9.624 0.983 -JGH W16 W16 W W 11.00 37.524 9.436 -0.026 -JGH W17 W17 W W 11.00 35.056 8.295 1.593 -JGH W18 W18 W W 11.00 35.350 7.525 3.976 -JGH W19 W19 W W 10.00 38.183 7.624 5.369 -JGH W20 W20 W W 11.00 38.583 11.327 3.427 -JGH W21 W21 W W 11.00 36.292 11.100 2.371 -JGH W22 W22 W W 11.00 36.638 10.322 4.782 -JGH W12E W12E W W 11.00 47.371 11.283 5.597 -JGH W13E W13E W W 10.00 44.371 11.261 4.615 -JGH W14E W14E W W 11.00 46.489 9.410 3.178 -JGH W15E W15E W W 11.00 45.132 7.261 3.589 -JGH W16E W16E W W 11.00 47.515 7.432 4.432 -JGH W17E W17E W W 11.00 48.329 9.311 6.841 -JGH W18E W18E W W 11.00 46.592 10.733 7.988 -JGH W19E W19E W W 10.00 43.584 10.703 7.016 -JGH W20E W20E W W 11.00 44.155 6.570 6.593 -JGH W21E W21E W W 11.00 46.558 6.745 7.373 -JGH W22E W22E W W 11.00 44.769 8.179 8.504 -JGH O12 O12 O O -2 36.007 4.542 1.522 -JGH O13 O13 O O -2 39.783 4.632 3.374 -JGH O14 O14 O O -2 39.453 6.090 -0.649 -JGH O15 O15 O O -2 41.213 10.464 0.322 -JGH O16 O16 O O -2 36.938 10.068 -1.537 -JGH O17 O17 O O -2 33.599 8.544 0.674 -JGH O18 O18 O O -2 34.156 7.058 5.152 -JGH O19 O19 O O -2 37.918 7.161 7.025 -JGH O20 O20 O O -2 39.498 12.788 3.662 -JGH O21 O21 O O -2 35.253 12.346 1.744 -JGH O22 O22 O O -2 35.913 10.892 6.258 -JGH O27 O27 O O 0 38.667 7.916 3.706 -JGH O28 O28 O OP -1 36.393 7.816 2.609 -JGH O29 O29 O OP -1 38.373 8.727 1.329 -JGH O30 O30 O OP -1 37.394 10.051 3.235 -JGH O35 O35 O O -2 40.971 9.067 2.180 -JGH O36 O36 O O -2 39.845 10.582 4.363 -JGH O37 O37 O O -2 39.725 8.157 5.974 -JGH O38 O38 O O -2 40.829 6.654 3.806 -JGH O42 O42 O O -2 37.474 6.287 0.704 -JGH O43 O43 O O -2 39.644 6.438 1.737 -JGH O44 O44 O O -2 37.682 5.531 2.922 -JGH O50 O50 O O -2 38.833 6.028 5.099 -JGH O51 O51 O O -2 35.307 5.882 3.394 -JGH O52 O52 O O -2 34.998 6.648 1.027 -JGH O53 O53 O O -2 38.032 8.022 -0.911 -JGH O54 O54 O O -2 40.296 8.217 0.058 -JGH O59 O59 O O -2 36.553 7.067 5.140 -JGH O60 O60 O O -2 34.015 7.978 2.954 -JGH O61 O61 O O -2 35.945 8.738 0.169 -JGH O62 O62 O O -2 38.988 10.309 -0.371 -JGH O68 O68 O O -2 37.579 9.214 5.741 -JGH O69 O69 O O -2 35.410 9.089 4.739 -JGH O70 O70 O O -2 35.019 9.990 1.967 -JGH O71 O71 O O -2 36.857 10.845 0.746 -JGH O72 O72 O O -2 39.539 10.999 2.009 -JGH O76 O76 O O -2 37.795 11.614 4.957 -JGH O77 O77 O O -2 35.547 11.377 3.923 -JGH O78 O78 O O -2 37.467 12.363 2.585 -JGH P2 P2 P P 0 37.706 8.626 2.721 -JGH P2E P2E P P 0 45.609 9.010 5.886 -JGH O12E O12E O O -2 48.159 12.711 4.990 -JGH O13E O13E O O -2 44.163 12.716 3.685 -JGH O14E O14E O O -2 46.957 10.146 1.672 -JGH O15E O15E O O -2 44.487 6.091 2.475 -JGH O16E O16E O O -2 48.889 6.447 4.020 -JGH O17E O17E O O -2 49.974 8.977 7.300 -JGH O18E O18E O O -2 46.712 11.687 9.438 -JGH O19E O19E O O -2 42.703 11.678 8.156 -JGH O20E O20E O O -2 43.153 5.148 6.577 -JGH O21E O21E O O -2 47.579 5.507 8.045 -JGH O22E O22E O O -2 44.217 8.187 10.154 -JGH O27E O27E O O 0 44.333 9.859 5.670 -JGH O28E O28E O OP -1 46.733 9.906 6.458 -JGH O29E O29E O OP -1 46.065 8.405 4.537 -JGH O30E O30E O OP -1 45.306 7.862 6.878 -JGH O35E O35E O O -2 43.572 8.014 3.444 -JGH O36E O36E O O -2 42.698 7.394 6.123 -JGH O37E O37E O O -2 41.994 10.193 6.528 -JGH O38E O38E O O -2 42.864 10.807 3.874 -JGH O42E O42E O O -2 47.434 10.629 3.985 -JGH O43E O43E O O -2 45.159 10.533 3.243 -JGH O44E O44E O O -2 45.871 11.994 5.095 -JGH O50E O50E O O -2 43.498 12.046 5.905 -JGH O51E O51E O O -2 47.217 12.111 7.123 -JGH O52E O52E O O -2 48.961 10.703 6.007 -JGH O53E O53E O O -2 47.928 8.432 3.065 -JGH O54E O54E O O -2 45.594 8.251 2.230 -JGH O59E O59E O O -2 44.984 11.360 7.807 -JGH O60E O60E O O -2 48.192 10.154 8.359 -JGH O61E O61E O O -2 48.608 8.347 5.424 -JGH O62E O62E O O -2 46.587 6.314 3.475 -JGH O68E O68E O O -2 43.565 9.390 8.159 -JGH O69E O69E O O -2 45.836 9.485 8.938 -JGH O70E O70E O O -2 47.887 7.832 7.636 -JGH O71E O71E O O -2 47.293 6.420 5.830 -JGH O72E O72E O O -2 44.476 6.320 4.900 -JGH O76E O76E O O -2 43.658 6.863 8.239 -JGH O77E O77E O O -2 46.003 7.050 8.997 -JGH O78E O78E O O -2 45.405 5.472 7.103 +JGH W12 W12 W W 11.00 36.556 6.156 2.125 +JGH W13 W13 W W 10.00 39.254 6.291 3.418 +JGH W14 W14 W W 11.00 38.875 7.218 0.615 +JGH W15 W15 W W 11.00 39.908 9.632 1.239 +JGH W16 W16 W W 11.00 37.475 9.446 0.119 +JGH W17 W17 W W 11.00 35.161 8.387 1.614 +JGH W18 W18 W W 11.00 35.500 7.577 4.146 +JGH W19 W19 W W 10.00 38.190 7.720 5.454 +JGH W20 W20 W W 11.00 38.746 11.202 3.482 +JGH W21 W21 W W 11.00 36.321 11.004 2.341 +JGH W22 W22 W W 11.00 36.659 10.207 4.874 +JGH W12E W12E W W 11.00 47.124 11.250 5.410 +JGH W13E W13E W W 10.00 44.269 11.189 4.506 +JGH W14E W14E W W 11.00 46.311 9.477 3.179 +JGH W15E W15E W W 11.00 44.830 7.274 3.669 +JGH W16E W16E W W 11.00 47.381 7.404 4.495 +JGH W17E W17E W W 11.00 48.199 9.169 6.714 +JGH W18E W18E W W 11.00 46.354 10.691 7.923 +JGH W19E W19E W W 10.00 43.495 10.628 7.037 +JGH W20E W20E W W 11.00 43.970 6.659 6.449 +JGH W21E W21E W W 11.00 46.531 6.793 7.252 +JGH W22E W22E W W 11.00 44.684 8.302 8.467 +JGH CE1 CE1 CE CE 16.00 41.510 8.859 4.587 +JGH O12 O12 O O -1 36.166 4.526 1.655 +JGH O13 O13 O O -1 39.841 4.653 3.462 +JGH O14 O14 O O -1 39.493 6.069 -0.536 +JGH O15 O15 O O -1 41.261 10.433 0.496 +JGH O16 O16 O O -1 36.993 10.082 -1.427 +JGH O17 O17 O O -1 33.668 8.533 0.733 +JGH O18 O18 O O -1 34.277 7.071 5.275 +JGH O19 O19 O O -1 37.946 7.207 7.099 +JGH O20 O20 O O -1 39.574 12.711 3.741 +JGH O21 O21 O O -1 35.338 12.316 1.758 +JGH O22 O22 O O -1 35.932 10.871 6.309 +JGH O27 O27 O O 0 38.691 7.912 3.784 +JGH O28 O28 O OP -1 36.427 7.811 2.680 +JGH O29 O29 O OP -1 38.416 8.712 1.407 +JGH O30 O30 O OP -1 37.429 10.045 3.308 +JGH O35 O35 O O -2 41.210 8.923 2.146 +JGH O36 O36 O O -2 39.896 10.715 4.692 +JGH O37 O37 O O -2 39.724 8.185 6.132 +JGH O38 O38 O O -2 40.910 6.585 3.874 +JGH O42 O42 O O -2 37.468 6.200 0.648 +JGH O43 O43 O O -2 39.824 6.335 1.775 +JGH O44 O44 O O -2 37.782 5.420 3.108 +JGH O50 O50 O O -2 38.906 6.172 5.117 +JGH O51 O51 O O -2 35.482 5.975 3.477 +JGH O52 O52 O O -2 35.180 6.698 1.217 +JGH O53 O53 O O -2 38.114 8.056 -0.700 +JGH O54 O54 O O -2 40.238 8.234 0.263 +JGH O59 O59 O O -2 36.624 6.974 5.322 +JGH O60 O60 O O -2 34.236 7.963 3.020 +JGH O61 O61 O O -2 35.920 8.674 0.080 +JGH O62 O62 O O -2 38.990 10.258 -0.093 +JGH O68 O68 O O -2 37.639 9.285 5.976 +JGH O69 O69 O O -2 35.281 9.150 4.848 +JGH O70 O70 O O -2 34.903 10.049 2.040 +JGH O71 O71 O O -2 36.986 10.989 0.740 +JGH O72 O72 O O -2 39.719 11.157 2.046 +JGH O76 O76 O O -2 37.815 11.503 4.918 +JGH O77 O77 O O -2 35.703 11.308 3.934 +JGH O78 O78 O O -2 37.584 12.156 2.617 +JGH P2 P2 P P 0 37.738 8.619 2.794 +JGH P2E P2E P P 0 45.497 8.996 5.846 +JGH O12E O12E O O -1 47.932 12.682 4.841 +JGH O13E O13E O O -1 44.021 12.667 3.621 +JGH O14E O14E O O -1 46.781 10.112 1.629 +JGH O15E O15E O O -1 44.240 6.112 2.516 +JGH O16E O16E O O -1 48.690 6.378 3.986 +JGH O17E O17E O O -1 49.862 8.943 7.175 +JGH O18E O18E O O -1 46.553 11.681 9.340 +JGH O19E O19E O O -1 42.633 11.663 8.139 +JGH O20E O20E O O -1 42.999 5.218 6.544 +JGH O21E O21E O O -1 47.472 5.501 7.938 +JGH O22E O22E O O -1 44.165 8.227 10.126 +JGH O27E O27E O O 0 44.227 9.853 5.643 +JGH O28E O28E O OP -1 46.633 9.887 6.394 +JGH O29E O29E O OP -1 45.923 8.382 4.492 +JGH O30E O30E O OP -1 45.195 7.859 6.850 +JGH O35E O35E O O -2 43.361 8.062 3.175 +JGH O36E O36E O O -2 42.380 7.353 6.331 +JGH O37E O37E O O -2 41.861 10.210 6.607 +JGH O38E O38E O O -2 42.717 10.845 3.792 +JGH O42E O42E O O -2 47.445 10.623 3.824 +JGH O43E O43E O O -2 44.952 10.553 3.037 +JGH O44E O44E O O -2 45.663 12.097 5.011 +JGH O50E O50E O O -2 43.397 11.884 5.839 +JGH O51E O51E O O -2 47.022 11.986 6.980 +JGH O52E O52E O O -2 48.669 10.629 5.900 +JGH O53E O53E O O -2 47.642 8.369 3.076 +JGH O54E O54E O O -2 45.423 8.235 2.350 +JGH O59E O59E O O -2 44.821 11.487 7.764 +JGH O60E O60E O O -2 47.983 10.132 8.142 +JGH O61E O61E O O -2 48.640 8.316 5.269 +JGH O62E O62E O O -2 46.314 6.381 3.593 +JGH O68E O68E O O -2 43.346 9.393 8.253 +JGH O69E O69E O O -2 45.842 9.463 9.040 +JGH O70E O70E O O -2 47.889 7.776 7.701 +JGH O71E O71E O O -2 47.123 6.215 5.729 +JGH O72E O72E O O -2 44.230 6.121 4.819 +JGH O76E O76E O O -2 43.645 6.951 8.130 +JGH O77E O77E O O -2 45.872 7.091 8.829 +JGH O78E O78E O O -2 45.277 5.637 6.953 loop_ _chem_comp_acedrg.comp_id @@ -220,146 +219,146 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JGH O12 W12 SING n 1.74 0.03 1.74 0.03 -JGH O13 W13 SING n 1.74 0.03 1.74 0.03 -JGH O14 W14 SING n 1.74 0.03 1.74 0.03 -JGH O15 W15 SING n 1.74 0.03 1.74 0.03 -JGH O16 W16 SING n 1.74 0.03 1.74 0.03 -JGH O17 W17 SING n 1.74 0.03 1.74 0.03 -JGH O18 W18 SING n 1.74 0.03 1.74 0.03 -JGH O19 W19 SING n 1.74 0.03 1.74 0.03 -JGH O20 W20 SING n 1.74 0.03 1.74 0.03 -JGH O21 W21 SING n 1.74 0.03 1.74 0.03 -JGH O22 W22 SING n 1.74 0.03 1.74 0.03 -JGH O27 W13 SING n 1.74 0.03 1.74 0.03 -JGH O27 W19 SING n 1.74 0.03 1.74 0.03 -JGH O28 W12 SING n 1.74 0.03 1.74 0.03 -JGH O28 W17 SING n 1.74 0.03 1.74 0.03 -JGH O28 W18 SING n 1.74 0.03 1.74 0.03 -JGH O29 W14 SING n 1.74 0.03 1.74 0.03 -JGH O29 W15 SING n 1.74 0.03 1.74 0.03 -JGH O29 W16 SING n 1.74 0.03 1.74 0.03 -JGH O30 W20 SING n 1.74 0.03 1.74 0.03 -JGH O30 W21 SING n 1.74 0.03 1.74 0.03 -JGH O30 W22 SING n 1.74 0.03 1.74 0.03 -JGH O35 W15 SING n 1.74 0.03 1.74 0.03 -JGH O36 W20 SING n 1.74 0.03 1.74 0.03 -JGH O37 W19 SING n 1.74 0.03 1.74 0.03 -JGH O38 W13 SING n 1.74 0.03 1.74 0.03 -JGH O42 W12 SING n 1.74 0.03 1.74 0.03 -JGH O42 W14 SING n 1.74 0.03 1.74 0.03 -JGH O43 W13 SING n 1.74 0.03 1.74 0.03 -JGH O43 W14 SING n 1.74 0.03 1.74 0.03 -JGH O44 W12 SING n 1.74 0.03 1.74 0.03 -JGH O44 W13 SING n 1.74 0.03 1.74 0.03 -JGH O50 W13 SING n 1.74 0.03 1.74 0.03 -JGH O50 W19 SING n 1.74 0.03 1.74 0.03 -JGH O51 W12 SING n 1.74 0.03 1.74 0.03 -JGH O51 W18 SING n 1.74 0.03 1.74 0.03 -JGH O52 W12 SING n 1.74 0.03 1.74 0.03 -JGH O52 W17 SING n 1.74 0.03 1.74 0.03 -JGH O53 W14 SING n 1.74 0.03 1.74 0.03 -JGH O53 W16 SING n 1.74 0.03 1.74 0.03 -JGH O54 W14 SING n 1.74 0.03 1.74 0.03 -JGH O54 W15 SING n 1.74 0.03 1.74 0.03 -JGH O59 W18 SING n 1.74 0.03 1.74 0.03 -JGH O59 W19 SING n 1.74 0.03 1.74 0.03 -JGH O60 W17 SING n 1.74 0.03 1.74 0.03 -JGH O60 W18 SING n 1.74 0.03 1.74 0.03 -JGH O61 W16 SING n 1.74 0.03 1.74 0.03 -JGH O61 W17 SING n 1.74 0.03 1.74 0.03 -JGH O62 W15 SING n 1.74 0.03 1.74 0.03 -JGH O62 W16 SING n 1.74 0.03 1.74 0.03 -JGH O68 W19 SING n 1.74 0.03 1.74 0.03 -JGH O68 W22 SING n 1.74 0.03 1.74 0.03 -JGH O69 W18 SING n 1.74 0.03 1.74 0.03 -JGH O69 W22 SING n 1.74 0.03 1.74 0.03 -JGH O70 W17 SING n 1.74 0.03 1.74 0.03 -JGH O70 W21 SING n 1.74 0.03 1.74 0.03 -JGH O71 W16 SING n 1.74 0.03 1.74 0.03 -JGH O71 W21 SING n 1.74 0.03 1.74 0.03 -JGH O72 W15 SING n 1.74 0.03 1.74 0.03 -JGH O72 W20 SING n 1.74 0.03 1.74 0.03 -JGH O76 W20 SING n 1.74 0.03 1.74 0.03 -JGH O76 W22 SING n 1.74 0.03 1.74 0.03 -JGH O77 W21 SING n 1.74 0.03 1.74 0.03 -JGH O77 W22 SING n 1.74 0.03 1.74 0.03 -JGH O78 W20 SING n 1.74 0.03 1.74 0.03 -JGH O78 W21 SING n 1.74 0.03 1.74 0.03 -JGH O12E W12E SING n 1.74 0.03 1.74 0.03 -JGH O13E W13E SING n 1.74 0.03 1.74 0.03 -JGH O14E W14E SING n 1.74 0.03 1.74 0.03 -JGH O15E W15E SING n 1.74 0.03 1.74 0.03 -JGH O16E W16E SING n 1.74 0.03 1.74 0.03 -JGH O17E W17E SING n 1.74 0.03 1.74 0.03 -JGH O18E W18E SING n 1.74 0.03 1.74 0.03 -JGH O19E W19E SING n 1.74 0.03 1.74 0.03 -JGH O20E W20E SING n 1.74 0.03 1.74 0.03 -JGH O21E W21E SING n 1.74 0.03 1.74 0.03 -JGH O22E W22E SING n 1.74 0.03 1.74 0.03 -JGH O27E W13E SING n 1.74 0.03 1.74 0.03 -JGH O27E W19E SING n 1.74 0.03 1.74 0.03 -JGH O28E W12E SING n 1.74 0.03 1.74 0.03 -JGH O28E W17E SING n 1.74 0.03 1.74 0.03 -JGH O28E W18E SING n 1.74 0.03 1.74 0.03 -JGH O29E W14E SING n 1.74 0.03 1.74 0.03 -JGH O29E W15E SING n 1.74 0.03 1.74 0.03 -JGH O29E W16E SING n 1.74 0.03 1.74 0.03 -JGH O30E W20E SING n 1.74 0.03 1.74 0.03 -JGH O30E W21E SING n 1.74 0.03 1.74 0.03 -JGH O30E W22E SING n 1.74 0.03 1.74 0.03 -JGH O35E W15E SING n 1.74 0.03 1.74 0.03 -JGH O36E W20E SING n 1.74 0.03 1.74 0.03 -JGH O37E W19E SING n 1.74 0.03 1.74 0.03 -JGH O38E W13E SING n 1.74 0.03 1.74 0.03 -JGH O42E W12E SING n 1.74 0.03 1.74 0.03 -JGH O42E W14E SING n 1.74 0.03 1.74 0.03 -JGH O43E W13E SING n 1.74 0.03 1.74 0.03 -JGH O43E W14E SING n 1.74 0.03 1.74 0.03 -JGH O44E W12E SING n 1.74 0.03 1.74 0.03 -JGH O44E W13E SING n 1.74 0.03 1.74 0.03 -JGH O50E W13E SING n 1.74 0.03 1.74 0.03 -JGH O50E W19E SING n 1.74 0.03 1.74 0.03 -JGH O51E W12E SING n 1.74 0.03 1.74 0.03 -JGH O51E W18E SING n 1.74 0.03 1.74 0.03 -JGH O52E W12E SING n 1.74 0.03 1.74 0.03 -JGH O52E W17E SING n 1.74 0.03 1.74 0.03 -JGH O53E W14E SING n 1.74 0.03 1.74 0.03 -JGH O53E W16E SING n 1.74 0.03 1.74 0.03 -JGH O54E W14E SING n 1.74 0.03 1.74 0.03 -JGH O54E W15E SING n 1.74 0.03 1.74 0.03 -JGH O59E W18E SING n 1.74 0.03 1.74 0.03 -JGH O59E W19E SING n 1.74 0.03 1.74 0.03 -JGH O60E W17E SING n 1.74 0.03 1.74 0.03 -JGH O60E W18E SING n 1.74 0.03 1.74 0.03 -JGH O61E W16E SING n 1.74 0.03 1.74 0.03 -JGH O61E W17E SING n 1.74 0.03 1.74 0.03 -JGH O62E W15E SING n 1.74 0.03 1.74 0.03 -JGH O62E W16E SING n 1.74 0.03 1.74 0.03 -JGH O68E W19E SING n 1.74 0.03 1.74 0.03 -JGH O68E W22E SING n 1.74 0.03 1.74 0.03 -JGH O69E W18E SING n 1.74 0.03 1.74 0.03 -JGH O69E W22E SING n 1.74 0.03 1.74 0.03 -JGH O70E W17E SING n 1.74 0.03 1.74 0.03 -JGH O70E W21E SING n 1.74 0.03 1.74 0.03 -JGH O71E W16E SING n 1.74 0.03 1.74 0.03 -JGH O71E W21E SING n 1.74 0.03 1.74 0.03 -JGH O72E W15E SING n 1.74 0.03 1.74 0.03 -JGH O72E W20E SING n 1.74 0.03 1.74 0.03 -JGH O76E W20E SING n 1.74 0.03 1.74 0.03 -JGH O76E W22E SING n 1.74 0.03 1.74 0.03 -JGH O77E W21E SING n 1.74 0.03 1.74 0.03 -JGH O77E W22E SING n 1.74 0.03 1.74 0.03 -JGH O78E W20E SING n 1.74 0.03 1.74 0.03 -JGH O78E W21E SING n 1.74 0.03 1.74 0.03 -JGH O35E CE1 SING n 2.47 0.08 2.47 0.08 -JGH CE1 O35 SING n 2.47 0.08 2.47 0.08 -JGH CE1 O36 SING n 2.47 0.08 2.47 0.08 -JGH O36E CE1 SING n 2.47 0.08 2.47 0.08 -JGH CE1 O37 SING n 2.47 0.08 2.47 0.08 -JGH O37E CE1 SING n 2.47 0.08 2.47 0.08 -JGH CE1 O38 SING n 2.47 0.08 2.47 0.08 -JGH O38E CE1 SING n 2.47 0.08 2.47 0.08 +JGH O12 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O13 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O14 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O15 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O16 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O17 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O18 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O19 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O20 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O21 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O22 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O27 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O27 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O28 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O28 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O28 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O29 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O29 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O29 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O30 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O30 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O30 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O35 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O36 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O37 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O38 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O42 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O42 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O43 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O43 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O44 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O50 W13 SINGLE n 1.74 0.03 1.74 0.03 +JGH O50 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O51 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O51 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O52 W12 SINGLE n 1.74 0.03 1.74 0.03 +JGH O52 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O53 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O54 W14 SINGLE n 1.74 0.03 1.74 0.03 +JGH O54 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O59 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O60 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O60 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O61 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O62 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O62 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +JGH O68 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O69 W18 SINGLE n 1.74 0.03 1.74 0.03 +JGH O69 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O70 W17 SINGLE n 1.74 0.03 1.74 0.03 +JGH O70 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O71 W16 SINGLE n 1.74 0.03 1.74 0.03 +JGH O71 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O72 W15 SINGLE n 1.74 0.03 1.74 0.03 +JGH O72 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O76 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O76 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O77 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O77 W22 SINGLE n 1.74 0.03 1.74 0.03 +JGH O78 W20 SINGLE n 1.74 0.03 1.74 0.03 +JGH O78 W21 SINGLE n 1.74 0.03 1.74 0.03 +JGH O12E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O13E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O14E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O15E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O16E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O17E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O18E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O19E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O20E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O21E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O22E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O27E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O27E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O28E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O28E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O28E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O29E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O29E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O29E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O30E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O30E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O30E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O35E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O36E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O37E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O38E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O42E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O42E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O43E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O43E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O44E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O44E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O50E W13E SINGLE n 1.74 0.03 1.74 0.03 +JGH O50E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O51E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O51E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O52E W12E SINGLE n 1.74 0.03 1.74 0.03 +JGH O52E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O53E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O53E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O54E W14E SINGLE n 1.74 0.03 1.74 0.03 +JGH O54E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O59E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O59E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O60E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O60E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O61E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O61E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O62E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O62E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O68E W19E SINGLE n 1.74 0.03 1.74 0.03 +JGH O68E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O69E W18E SINGLE n 1.74 0.03 1.74 0.03 +JGH O69E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O70E W17E SINGLE n 1.74 0.03 1.74 0.03 +JGH O70E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O71E W16E SINGLE n 1.74 0.03 1.74 0.03 +JGH O71E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O72E W15E SINGLE n 1.74 0.03 1.74 0.03 +JGH O72E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O76E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O76E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O77E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O77E W22E SINGLE n 1.74 0.03 1.74 0.03 +JGH O78E W20E SINGLE n 1.74 0.03 1.74 0.03 +JGH O78E W21E SINGLE n 1.74 0.03 1.74 0.03 +JGH O35E CE1 SINGLE n 2.47 0.08 2.47 0.08 +JGH CE1 O35 SINGLE n 2.47 0.08 2.47 0.08 +JGH CE1 O36 SINGLE n 2.47 0.08 2.47 0.08 +JGH O36E CE1 SINGLE n 2.47 0.08 2.47 0.08 +JGH CE1 O37 SINGLE n 2.47 0.08 2.47 0.08 +JGH O37E CE1 SINGLE n 2.47 0.08 2.47 0.08 +JGH CE1 O38 SINGLE n 2.47 0.08 2.47 0.08 +JGH O38E CE1 SINGLE n 2.47 0.08 2.47 0.08 JGH O27 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 JGH O28 P2 SINGLE n 1.538 0.0200 1.538 0.0200 JGH O29 P2 SINGLE n 1.538 0.0200 1.538 0.0200 @@ -377,26 +376,94 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd JGH W12 O28 P2 109.47 5.0 +JGH W12 O28 W17 109.47 5.0 +JGH W12 O28 W18 109.47 5.0 +JGH W12 O42 W14 109.47 5.0 +JGH W12 O44 W13 109.47 5.0 +JGH W12 O51 W18 109.47 5.0 +JGH W12 O52 W17 109.47 5.0 JGH W13 O27 P2 109.47 5.0 +JGH W13 O27 W19 109.47 5.0 +JGH W13 O38 CE1 109.47 5.0 +JGH W13 O43 W14 109.47 5.0 +JGH W13 O50 W19 109.47 5.0 JGH W14 O29 P2 109.47 5.0 +JGH W14 O29 W15 109.47 5.0 +JGH W14 O29 W16 109.47 5.0 +JGH W14 O53 W16 109.47 5.0 +JGH W14 O54 W15 109.47 5.0 JGH W15 O29 P2 109.47 5.0 +JGH W15 O29 W16 109.47 5.0 +JGH W15 O35 CE1 109.47 5.0 +JGH W15 O62 W16 109.47 5.0 +JGH W15 O72 W20 109.47 5.0 JGH W16 O29 P2 109.47 5.0 +JGH W16 O61 W17 109.47 5.0 +JGH W16 O71 W21 109.47 5.0 JGH W17 O28 P2 109.47 5.0 +JGH W17 O28 W18 109.47 5.0 +JGH W17 O60 W18 109.47 5.0 +JGH W17 O70 W21 109.47 5.0 JGH W18 O28 P2 109.47 5.0 +JGH W18 O59 W19 109.47 5.0 +JGH W18 O69 W22 109.47 5.0 JGH W19 O27 P2 109.47 5.0 +JGH W19 O37 CE1 109.47 5.0 +JGH W19 O68 W22 109.47 5.0 JGH W20 O30 P2 109.47 5.0 +JGH W20 O30 W21 109.47 5.0 +JGH W20 O30 W22 109.47 5.0 +JGH W20 O36 CE1 109.47 5.0 +JGH W20 O76 W22 109.47 5.0 +JGH W20 O78 W21 109.47 5.0 JGH W21 O30 P2 109.47 5.0 +JGH W21 O30 W22 109.47 5.0 +JGH W21 O77 W22 109.47 5.0 JGH W22 O30 P2 109.47 5.0 JGH W12E O28E P2E 109.47 5.0 +JGH W12E O28E W17E 109.47 5.0 +JGH W12E O28E W18E 109.47 5.0 +JGH W12E O42E W14E 109.47 5.0 +JGH W12E O44E W13E 109.47 5.0 +JGH W12E O51E W18E 109.47 5.0 +JGH W12E O52E W17E 109.47 5.0 JGH W13E O27E P2E 109.47 5.0 +JGH W13E O27E W19E 109.47 5.0 +JGH W13E O38E CE1 109.47 5.0 +JGH W13E O43E W14E 109.47 5.0 +JGH W13E O50E W19E 109.47 5.0 JGH W14E O29E P2E 109.47 5.0 +JGH W14E O29E W15E 109.47 5.0 +JGH W14E O29E W16E 109.47 5.0 +JGH W14E O53E W16E 109.47 5.0 +JGH W14E O54E W15E 109.47 5.0 JGH W15E O29E P2E 109.47 5.0 +JGH W15E O29E W16E 109.47 5.0 +JGH W15E O35E CE1 109.47 5.0 +JGH W15E O62E W16E 109.47 5.0 +JGH W15E O72E W20E 109.47 5.0 JGH W16E O29E P2E 109.47 5.0 +JGH W16E O61E W17E 109.47 5.0 +JGH W16E O71E W21E 109.47 5.0 JGH W17E O28E P2E 109.47 5.0 +JGH W17E O28E W18E 109.47 5.0 +JGH W17E O60E W18E 109.47 5.0 +JGH W17E O70E W21E 109.47 5.0 JGH W18E O28E P2E 109.47 5.0 +JGH W18E O59E W19E 109.47 5.0 +JGH W18E O69E W22E 109.47 5.0 JGH W19E O27E P2E 109.47 5.0 +JGH W19E O37E CE1 109.47 5.0 +JGH W19E O68E W22E 109.47 5.0 JGH W20E O30E P2E 109.47 5.0 +JGH W20E O30E W21E 109.47 5.0 +JGH W20E O30E W22E 109.47 5.0 +JGH W20E O36E CE1 109.47 5.0 +JGH W20E O76E W22E 109.47 5.0 +JGH W20E O78E W21E 109.47 5.0 JGH W21E O30E P2E 109.47 5.0 +JGH W21E O30E W22E 109.47 5.0 +JGH W21E O77E W22E 109.47 5.0 JGH W22E O30E P2E 109.47 5.0 JGH O27 P2 O28 109.433 3.00 JGH O27 P2 O29 109.433 3.00 @@ -410,364 +477,364 @@ JGH O27E P2E O30E 109.433 3.00 JGH O28E P2E O29E 109.433 3.00 JGH O28E P2E O30E 109.433 3.00 JGH O29E P2E O30E 109.433 3.00 -JGH O35 CE1 O38 74.031 5.546 -JGH O35 CE1 O35E 76.687 5.96 -JGH O35 CE1 O36 74.031 5.546 -JGH O35 CE1 O38E 76.687 5.96 -JGH O35 CE1 O37 116.479 11.678 -JGH O35 CE1 O36E 140.822 5.969 -JGH O35 CE1 O37E 140.822 5.969 -JGH O38 CE1 O35E 76.788 6.174 -JGH O38 CE1 O36 116.271 11.667 -JGH O38 CE1 O38E 140.818 5.854 -JGH O38 CE1 O37 74.132 5.741 -JGH O38 CE1 O36E 76.76 6.192 -JGH O38 CE1 O37E 140.919 5.94 -JGH O35E CE1 O36 140.818 5.854 -JGH O35E CE1 O38E 73.992 5.303 -JGH O35E CE1 O37 140.874 5.929 -JGH O35E CE1 O36E 74.118 5.716 -JGH O35E CE1 O37E 116.352 12.032 -JGH O36 CE1 O38E 76.788 6.174 -JGH O36 CE1 O37 74.132 5.741 -JGH O36 CE1 O36E 140.919 5.94 -JGH O36 CE1 O37E 76.76 6.192 -JGH O38E CE1 O37 140.874 5.929 -JGH O38E CE1 O36E 116.352 12.032 -JGH O38E CE1 O37E 74.118 5.716 -JGH O37 CE1 O36E 76.681 6.208 -JGH O37 CE1 O37E 76.681 6.208 -JGH O36E CE1 O37E 74.196 5.76 -JGH O12 W12 O28 168.941 8.321 -JGH O12 W12 O42 89.679 6.998 -JGH O12 W12 O51 89.679 6.998 -JGH O12 W12 O52 89.679 6.998 -JGH O12 W12 O44 89.679 6.998 -JGH O28 W12 O42 89.679 6.998 -JGH O28 W12 O51 89.679 6.998 -JGH O28 W12 O52 89.679 6.998 -JGH O28 W12 O44 89.679 6.998 -JGH O42 W12 O51 168.941 8.321 -JGH O42 W12 O52 89.679 6.998 -JGH O42 W12 O44 89.679 6.998 -JGH O51 W12 O52 89.679 6.998 -JGH O51 W12 O44 89.679 6.998 -JGH O52 W12 O44 168.317 7.426 -JGH O44E W12E O12E 89.679 6.998 -JGH O44E W12E O42E 89.679 6.998 -JGH O44E W12E O28E 89.679 6.998 -JGH O44E W12E O51E 89.679 6.998 -JGH O44E W12E O52E 168.941 8.321 -JGH O12E W12E O42E 89.679 6.998 -JGH O12E W12E O28E 168.941 8.321 -JGH O12E W12E O51E 89.679 6.998 -JGH O12E W12E O52E 89.679 6.998 -JGH O42E W12E O28E 89.679 6.998 -JGH O42E W12E O51E 168.317 7.426 -JGH O42E W12E O52E 89.679 6.998 -JGH O28E W12E O51E 89.679 6.998 -JGH O28E W12E O52E 89.679 6.998 -JGH O51E W12E O52E 89.679 6.998 -JGH O13 W13 O27 168.941 8.321 -JGH O13 W13 O38 89.679 6.998 -JGH O13 W13 O43 89.679 6.998 -JGH O13 W13 O44 89.679 6.998 -JGH O13 W13 O50 89.679 6.998 -JGH O27 W13 O38 89.679 6.998 -JGH O27 W13 O43 89.679 6.998 -JGH O27 W13 O44 89.679 6.998 -JGH O27 W13 O50 89.679 6.998 -JGH O38 W13 O43 89.679 6.998 -JGH O38 W13 O44 168.941 8.321 -JGH O38 W13 O50 89.679 6.998 -JGH O43 W13 O44 89.679 6.998 -JGH O43 W13 O50 168.317 7.426 -JGH O44 W13 O50 89.679 6.998 -JGH O13E W13E O38E 89.679 6.998 -JGH O13E W13E O43E 89.679 6.998 -JGH O13E W13E O44E 89.679 6.998 -JGH O13E W13E O27E 168.941 8.321 -JGH O13E W13E O50E 89.679 6.998 -JGH O38E W13E O43E 89.679 6.998 -JGH O38E W13E O44E 168.941 8.321 -JGH O38E W13E O27E 89.679 6.998 -JGH O38E W13E O50E 89.679 6.998 -JGH O43E W13E O44E 89.679 6.998 -JGH O43E W13E O27E 89.679 6.998 -JGH O43E W13E O50E 168.317 7.426 -JGH O44E W13E O27E 89.679 6.998 -JGH O44E W13E O50E 89.679 6.998 -JGH O27E W13E O50E 89.679 6.998 -JGH O14 W14 O53 89.679 6.998 -JGH O14 W14 O54 89.679 6.998 -JGH O14 W14 O42 89.679 6.998 -JGH O14 W14 O29 168.941 8.321 -JGH O14 W14 O43 89.679 6.998 -JGH O53 W14 O54 89.679 6.998 -JGH O53 W14 O42 89.679 6.998 -JGH O53 W14 O29 89.679 6.998 -JGH O53 W14 O43 168.941 8.321 -JGH O54 W14 O42 168.317 7.426 -JGH O54 W14 O29 89.679 6.998 -JGH O54 W14 O43 89.679 6.998 -JGH O42 W14 O29 89.679 6.998 -JGH O42 W14 O43 89.679 6.998 -JGH O29 W14 O43 89.679 6.998 -JGH O14E W14E O29E 168.941 8.321 -JGH O14E W14E O54E 89.679 6.998 -JGH O14E W14E O53E 89.679 6.998 -JGH O14E W14E O43E 89.679 6.998 -JGH O14E W14E O42E 89.679 6.998 -JGH O29E W14E O54E 89.679 6.998 -JGH O29E W14E O53E 89.679 6.998 -JGH O29E W14E O43E 89.679 6.998 -JGH O29E W14E O42E 89.679 6.998 -JGH O54E W14E O53E 89.679 6.998 -JGH O54E W14E O43E 89.679 6.998 -JGH O54E W14E O42E 168.941 8.321 -JGH O53E W14E O43E 168.317 7.426 -JGH O53E W14E O42E 89.679 6.998 -JGH O43E W14E O42E 89.679 6.998 -JGH O54 W15 O15 89.679 6.998 -JGH O54 W15 O62 89.679 6.998 -JGH O54 W15 O29 89.679 6.998 -JGH O54 W15 O35 89.679 6.998 -JGH O54 W15 O72 168.941 8.321 -JGH O15 W15 O62 89.679 6.998 -JGH O15 W15 O29 168.941 8.321 -JGH O15 W15 O35 89.679 6.998 -JGH O15 W15 O72 89.679 6.998 -JGH O62 W15 O29 89.679 6.998 -JGH O62 W15 O35 168.317 7.426 -JGH O62 W15 O72 89.679 6.998 -JGH O29 W15 O35 89.679 6.998 -JGH O29 W15 O72 89.679 6.998 -JGH O35 W15 O72 89.679 6.998 -JGH O15E W15E O29E 168.941 8.321 -JGH O15E W15E O35E 89.679 6.998 -JGH O15E W15E O54E 89.679 6.998 -JGH O15E W15E O62E 89.679 6.998 -JGH O15E W15E O72E 89.679 6.998 -JGH O29E W15E O35E 89.679 6.998 -JGH O29E W15E O54E 89.679 6.998 -JGH O29E W15E O62E 89.679 6.998 -JGH O29E W15E O72E 89.679 6.998 -JGH O35E W15E O54E 89.679 6.998 -JGH O35E W15E O62E 168.941 8.321 -JGH O35E W15E O72E 89.679 6.998 -JGH O54E W15E O62E 89.679 6.998 -JGH O54E W15E O72E 168.317 7.426 -JGH O62E W15E O72E 89.679 6.998 -JGH O16 W16 O61 89.679 6.998 -JGH O16 W16 O53 89.679 6.998 -JGH O16 W16 O62 89.679 6.998 -JGH O16 W16 O29 168.941 8.321 -JGH O16 W16 O71 89.679 6.998 -JGH O61 W16 O53 89.679 6.998 -JGH O61 W16 O62 168.941 8.321 -JGH O61 W16 O29 89.679 6.998 -JGH O61 W16 O71 89.679 6.998 -JGH O53 W16 O62 89.679 6.998 -JGH O53 W16 O29 89.679 6.998 -JGH O53 W16 O71 168.317 7.426 -JGH O62 W16 O29 89.679 6.998 -JGH O62 W16 O71 89.679 6.998 -JGH O29 W16 O71 89.679 6.998 -JGH O29E W16E O62E 89.679 6.998 -JGH O29E W16E O16E 168.941 8.321 -JGH O29E W16E O53E 89.679 6.998 -JGH O29E W16E O71E 89.679 6.998 -JGH O29E W16E O61E 89.679 6.998 -JGH O62E W16E O16E 89.679 6.998 -JGH O62E W16E O53E 89.679 6.998 -JGH O62E W16E O71E 89.679 6.998 -JGH O62E W16E O61E 168.941 8.321 -JGH O16E W16E O53E 89.679 6.998 -JGH O16E W16E O71E 89.679 6.998 -JGH O16E W16E O61E 89.679 6.998 -JGH O53E W16E O71E 168.317 7.426 -JGH O53E W16E O61E 89.679 6.998 -JGH O71E W16E O61E 89.679 6.998 -JGH O61 W17 O17 89.679 6.998 -JGH O61 W17 O28 89.679 6.998 -JGH O61 W17 O52 89.679 6.998 -JGH O61 W17 O60 168.941 8.321 -JGH O61 W17 O70 89.679 6.998 -JGH O17 W17 O28 168.941 8.321 -JGH O17 W17 O52 89.679 6.998 -JGH O17 W17 O60 89.679 6.998 -JGH O17 W17 O70 89.679 6.998 -JGH O28 W17 O52 89.679 6.998 -JGH O28 W17 O60 89.679 6.998 -JGH O28 W17 O70 89.679 6.998 -JGH O52 W17 O60 89.679 6.998 -JGH O52 W17 O70 168.317 7.426 -JGH O60 W17 O70 89.679 6.998 -JGH O28E W17E O70E 89.679 6.998 -JGH O28E W17E O17E 168.941 8.321 -JGH O28E W17E O60E 89.679 6.998 -JGH O28E W17E O61E 89.679 6.998 -JGH O28E W17E O52E 89.679 6.998 -JGH O70E W17E O17E 89.679 6.998 -JGH O70E W17E O60E 89.679 6.998 -JGH O70E W17E O61E 89.679 6.998 -JGH O70E W17E O52E 168.941 8.321 -JGH O17E W17E O60E 89.679 6.998 -JGH O17E W17E O61E 89.679 6.998 -JGH O17E W17E O52E 89.679 6.998 -JGH O60E W17E O61E 168.317 7.426 -JGH O60E W17E O52E 89.679 6.998 -JGH O61E W17E O52E 89.679 6.998 -JGH O28 W18 O51 89.679 6.998 -JGH O28 W18 O60 89.679 6.998 -JGH O28 W18 O69 89.679 6.998 -JGH O28 W18 O18 168.941 8.321 -JGH O28 W18 O59 89.679 6.998 -JGH O51 W18 O60 89.679 6.998 -JGH O51 W18 O69 168.941 8.321 -JGH O51 W18 O18 89.679 6.998 -JGH O51 W18 O59 89.679 6.998 -JGH O60 W18 O69 89.679 6.998 -JGH O60 W18 O18 89.679 6.998 -JGH O60 W18 O59 168.317 7.426 -JGH O69 W18 O18 89.679 6.998 -JGH O69 W18 O59 89.679 6.998 -JGH O18 W18 O59 89.679 6.998 -JGH O28E W18E O69E 89.679 6.998 -JGH O28E W18E O60E 89.679 6.998 -JGH O28E W18E O18E 168.941 8.321 -JGH O28E W18E O51E 89.679 6.998 -JGH O28E W18E O59E 89.679 6.998 -JGH O69E W18E O60E 89.679 6.998 -JGH O69E W18E O18E 89.679 6.998 -JGH O69E W18E O51E 168.941 8.321 -JGH O69E W18E O59E 89.679 6.998 -JGH O60E W18E O18E 89.679 6.998 -JGH O60E W18E O51E 89.679 6.998 -JGH O60E W18E O59E 168.317 7.426 -JGH O18E W18E O51E 89.679 6.998 -JGH O18E W18E O59E 89.679 6.998 -JGH O51E W18E O59E 89.679 6.998 -JGH O27 W19 O50 89.679 6.998 -JGH O27 W19 O59 89.679 6.998 -JGH O27 W19 O68 89.679 6.998 -JGH O27 W19 O19 168.941 8.321 -JGH O27 W19 O37 89.679 6.998 -JGH O50 W19 O59 89.679 6.998 -JGH O50 W19 O68 168.941 8.321 -JGH O50 W19 O19 89.679 6.998 -JGH O50 W19 O37 89.679 6.998 -JGH O59 W19 O68 89.679 6.998 -JGH O59 W19 O19 89.679 6.998 -JGH O59 W19 O37 168.317 7.426 -JGH O68 W19 O19 89.679 6.998 -JGH O68 W19 O37 89.679 6.998 -JGH O19 W19 O37 89.679 6.998 -JGH O27E W19E O68E 89.679 6.998 -JGH O27E W19E O19E 168.941 8.321 -JGH O27E W19E O37E 89.679 6.998 -JGH O27E W19E O50E 89.679 6.998 -JGH O27E W19E O59E 89.679 6.998 -JGH O68E W19E O19E 89.679 6.998 -JGH O68E W19E O37E 89.679 6.998 -JGH O68E W19E O50E 168.941 8.321 -JGH O68E W19E O59E 89.679 6.998 -JGH O19E W19E O37E 89.679 6.998 -JGH O19E W19E O50E 89.679 6.998 -JGH O19E W19E O59E 89.679 6.998 -JGH O37E W19E O50E 89.679 6.998 -JGH O37E W19E O59E 168.317 7.426 -JGH O50E W19E O59E 89.679 6.998 -JGH O30 W20 O78 89.679 6.998 -JGH O30 W20 O20 168.941 8.321 -JGH O30 W20 O36 89.679 6.998 -JGH O30 W20 O72 89.679 6.998 -JGH O30 W20 O76 89.679 6.998 -JGH O78 W20 O20 89.679 6.998 -JGH O78 W20 O36 168.941 8.321 -JGH O78 W20 O72 89.679 6.998 -JGH O78 W20 O76 89.679 6.998 -JGH O20 W20 O36 89.679 6.998 -JGH O20 W20 O72 89.679 6.998 -JGH O20 W20 O76 89.679 6.998 -JGH O36 W20 O72 89.679 6.998 -JGH O36 W20 O76 89.679 6.998 -JGH O72 W20 O76 168.317 7.426 -JGH O72E W20E O20E 89.679 6.998 -JGH O72E W20E O36E 89.679 6.998 -JGH O72E W20E O30E 89.679 6.998 -JGH O72E W20E O76E 168.941 8.321 -JGH O72E W20E O78E 89.679 6.998 -JGH O20E W20E O36E 89.679 6.998 -JGH O20E W20E O30E 168.941 8.321 -JGH O20E W20E O76E 89.679 6.998 -JGH O20E W20E O78E 89.679 6.998 -JGH O36E W20E O30E 89.679 6.998 -JGH O36E W20E O76E 89.679 6.998 -JGH O36E W20E O78E 168.317 7.426 -JGH O30E W20E O76E 89.679 6.998 -JGH O30E W20E O78E 89.679 6.998 -JGH O76E W20E O78E 89.679 6.998 -JGH O30 W21 O70 89.679 6.998 -JGH O30 W21 O21 168.941 8.321 -JGH O30 W21 O71 89.679 6.998 -JGH O30 W21 O77 89.679 6.998 -JGH O30 W21 O78 89.679 6.998 -JGH O70 W21 O21 89.679 6.998 -JGH O70 W21 O71 89.679 6.998 -JGH O70 W21 O77 89.679 6.998 -JGH O70 W21 O78 168.941 8.321 -JGH O21 W21 O71 89.679 6.998 -JGH O21 W21 O77 89.679 6.998 -JGH O21 W21 O78 89.679 6.998 -JGH O71 W21 O77 168.317 7.426 -JGH O71 W21 O78 89.679 6.998 -JGH O77 W21 O78 89.679 6.998 -JGH O21E W21E O30E 168.941 8.321 -JGH O21E W21E O70E 89.679 6.998 -JGH O21E W21E O71E 89.679 6.998 -JGH O21E W21E O77E 89.679 6.998 -JGH O21E W21E O78E 89.679 6.998 -JGH O30E W21E O70E 89.679 6.998 -JGH O30E W21E O71E 89.679 6.998 -JGH O30E W21E O77E 89.679 6.998 -JGH O30E W21E O78E 89.679 6.998 -JGH O70E W21E O71E 89.679 6.998 -JGH O70E W21E O77E 89.679 6.998 -JGH O70E W21E O78E 168.941 8.321 -JGH O71E W21E O77E 168.317 7.426 -JGH O71E W21E O78E 89.679 6.998 -JGH O77E W21E O78E 89.679 6.998 -JGH O30 W22 O69 89.679 6.998 -JGH O30 W22 O77 89.679 6.998 -JGH O30 W22 O76 89.679 6.998 -JGH O30 W22 O68 89.679 6.998 -JGH O30 W22 O22 168.941 8.321 -JGH O69 W22 O77 89.679 6.998 -JGH O69 W22 O76 168.941 8.321 -JGH O69 W22 O68 89.679 6.998 -JGH O69 W22 O22 89.679 6.998 -JGH O77 W22 O76 89.679 6.998 -JGH O77 W22 O68 168.317 7.426 -JGH O77 W22 O22 89.679 6.998 -JGH O76 W22 O68 89.679 6.998 -JGH O76 W22 O22 89.679 6.998 -JGH O68 W22 O22 89.679 6.998 -JGH O30E W22E O68E 89.679 6.998 -JGH O30E W22E O69E 89.679 6.998 -JGH O30E W22E O76E 89.679 6.998 -JGH O30E W22E O77E 89.679 6.998 -JGH O30E W22E O22E 168.941 8.321 -JGH O68E W22E O69E 89.679 6.998 -JGH O68E W22E O76E 89.679 6.998 -JGH O68E W22E O77E 168.941 8.321 -JGH O68E W22E O22E 89.679 6.998 -JGH O69E W22E O76E 168.317 7.426 -JGH O69E W22E O77E 89.679 6.998 -JGH O69E W22E O22E 89.679 6.998 -JGH O76E W22E O77E 89.679 6.998 -JGH O76E W22E O22E 89.679 6.998 -JGH O77E W22E O22E 89.679 6.998 +JGH O35E CE1 O35 76.73 6.31 +JGH O35E CE1 O36 140.81 6.0 +JGH O35E CE1 O36E 74.14 5.72 +JGH O35E CE1 O37 140.86 5.94 +JGH O35E CE1 O37E 116.33 12.05 +JGH O35E CE1 O38 76.74 6.3 +JGH O35E CE1 O38E 74.11 5.72 +JGH O35 CE1 O36 74.14 5.72 +JGH O35 CE1 O36E 140.81 6.0 +JGH O35 CE1 O37 116.33 12.05 +JGH O35 CE1 O37E 140.86 5.94 +JGH O35 CE1 O38 74.11 5.72 +JGH O35 CE1 O38E 76.74 6.3 +JGH O36 CE1 O36E 140.81 6.0 +JGH O36 CE1 O37 74.11 5.7 +JGH O36 CE1 O37E 76.72 6.31 +JGH O36 CE1 O38 116.44 12.02 +JGH O36 CE1 O38E 76.67 6.19 +JGH O36E CE1 O37 76.72 6.31 +JGH O36E CE1 O37E 74.11 5.7 +JGH O36E CE1 O38 76.67 6.19 +JGH O36E CE1 O38E 116.44 12.02 +JGH O37 CE1 O37E 76.74 6.3 +JGH O37 CE1 O38 74.13 5.72 +JGH O37 CE1 O38E 140.8 5.99 +JGH O37E CE1 O38 140.8 5.99 +JGH O37E CE1 O38E 74.13 5.72 +JGH O38 CE1 O38E 140.82 6.0 +JGH O12 W12 O28 168.94 8.32 +JGH O12 W12 O42 89.68 7.0 +JGH O12 W12 O44 89.68 7.0 +JGH O12 W12 O51 89.68 7.0 +JGH O12 W12 O52 89.68 7.0 +JGH O28 W12 O42 89.68 7.0 +JGH O28 W12 O44 89.68 7.0 +JGH O28 W12 O51 89.68 7.0 +JGH O28 W12 O52 89.68 7.0 +JGH O42 W12 O44 89.68 7.0 +JGH O42 W12 O51 168.94 8.32 +JGH O42 W12 O52 89.68 7.0 +JGH O44 W12 O51 89.68 7.0 +JGH O44 W12 O52 168.32 7.43 +JGH O51 W12 O52 89.68 7.0 +JGH O12E W12E O28E 168.94 8.32 +JGH O12E W12E O42E 89.68 7.0 +JGH O12E W12E O44E 89.68 7.0 +JGH O12E W12E O51E 89.68 7.0 +JGH O12E W12E O52E 89.68 7.0 +JGH O28E W12E O42E 89.68 7.0 +JGH O28E W12E O44E 89.68 7.0 +JGH O28E W12E O51E 89.68 7.0 +JGH O28E W12E O52E 89.68 7.0 +JGH O42E W12E O44E 89.68 7.0 +JGH O42E W12E O51E 168.94 8.32 +JGH O42E W12E O52E 89.68 7.0 +JGH O44E W12E O51E 89.68 7.0 +JGH O44E W12E O52E 168.32 7.43 +JGH O51E W12E O52E 89.68 7.0 +JGH O13 W13 O27 168.94 8.32 +JGH O13 W13 O38 89.68 7.0 +JGH O13 W13 O43 89.68 7.0 +JGH O13 W13 O44 89.68 7.0 +JGH O13 W13 O50 89.68 7.0 +JGH O27 W13 O38 89.68 7.0 +JGH O27 W13 O43 89.68 7.0 +JGH O27 W13 O44 89.68 7.0 +JGH O27 W13 O50 89.68 7.0 +JGH O38 W13 O43 89.68 7.0 +JGH O38 W13 O44 168.94 8.32 +JGH O38 W13 O50 89.68 7.0 +JGH O43 W13 O44 89.68 7.0 +JGH O43 W13 O50 168.32 7.43 +JGH O44 W13 O50 89.68 7.0 +JGH O13E W13E O27E 168.94 8.32 +JGH O13E W13E O38E 89.68 7.0 +JGH O13E W13E O43E 89.68 7.0 +JGH O13E W13E O44E 89.68 7.0 +JGH O13E W13E O50E 89.68 7.0 +JGH O27E W13E O38E 89.68 7.0 +JGH O27E W13E O43E 89.68 7.0 +JGH O27E W13E O44E 89.68 7.0 +JGH O27E W13E O50E 89.68 7.0 +JGH O38E W13E O43E 89.68 7.0 +JGH O38E W13E O44E 168.94 8.32 +JGH O38E W13E O50E 89.68 7.0 +JGH O43E W13E O44E 89.68 7.0 +JGH O43E W13E O50E 168.32 7.43 +JGH O44E W13E O50E 89.68 7.0 +JGH O14 W14 O29 168.94 8.32 +JGH O14 W14 O42 89.68 7.0 +JGH O14 W14 O43 89.68 7.0 +JGH O14 W14 O53 89.68 7.0 +JGH O14 W14 O54 89.68 7.0 +JGH O29 W14 O42 89.68 7.0 +JGH O29 W14 O43 89.68 7.0 +JGH O29 W14 O53 89.68 7.0 +JGH O29 W14 O54 89.68 7.0 +JGH O42 W14 O43 89.68 7.0 +JGH O42 W14 O53 89.68 7.0 +JGH O42 W14 O54 168.94 8.32 +JGH O43 W14 O53 168.32 7.43 +JGH O43 W14 O54 89.68 7.0 +JGH O53 W14 O54 89.68 7.0 +JGH O14E W14E O29E 168.94 8.32 +JGH O14E W14E O42E 89.68 7.0 +JGH O14E W14E O43E 89.68 7.0 +JGH O14E W14E O53E 89.68 7.0 +JGH O14E W14E O54E 89.68 7.0 +JGH O29E W14E O42E 89.68 7.0 +JGH O29E W14E O43E 89.68 7.0 +JGH O29E W14E O53E 89.68 7.0 +JGH O29E W14E O54E 89.68 7.0 +JGH O42E W14E O43E 89.68 7.0 +JGH O42E W14E O53E 89.68 7.0 +JGH O42E W14E O54E 168.94 8.32 +JGH O43E W14E O53E 168.32 7.43 +JGH O43E W14E O54E 89.68 7.0 +JGH O53E W14E O54E 89.68 7.0 +JGH O15 W15 O29 168.94 8.32 +JGH O15 W15 O35 89.68 7.0 +JGH O15 W15 O54 89.68 7.0 +JGH O15 W15 O62 89.68 7.0 +JGH O15 W15 O72 89.68 7.0 +JGH O29 W15 O35 89.68 7.0 +JGH O29 W15 O54 89.68 7.0 +JGH O29 W15 O62 89.68 7.0 +JGH O29 W15 O72 89.68 7.0 +JGH O35 W15 O54 89.68 7.0 +JGH O35 W15 O62 168.94 8.32 +JGH O35 W15 O72 89.68 7.0 +JGH O54 W15 O62 89.68 7.0 +JGH O54 W15 O72 168.32 7.43 +JGH O62 W15 O72 89.68 7.0 +JGH O15E W15E O29E 168.94 8.32 +JGH O15E W15E O35E 89.68 7.0 +JGH O15E W15E O54E 89.68 7.0 +JGH O15E W15E O62E 89.68 7.0 +JGH O15E W15E O72E 89.68 7.0 +JGH O29E W15E O35E 89.68 7.0 +JGH O29E W15E O54E 89.68 7.0 +JGH O29E W15E O62E 89.68 7.0 +JGH O29E W15E O72E 89.68 7.0 +JGH O35E W15E O54E 89.68 7.0 +JGH O35E W15E O62E 168.94 8.32 +JGH O35E W15E O72E 89.68 7.0 +JGH O54E W15E O62E 89.68 7.0 +JGH O54E W15E O72E 168.32 7.43 +JGH O62E W15E O72E 89.68 7.0 +JGH O16 W16 O29 168.94 8.32 +JGH O16 W16 O53 89.68 7.0 +JGH O16 W16 O61 89.68 7.0 +JGH O16 W16 O62 89.68 7.0 +JGH O16 W16 O71 89.68 7.0 +JGH O29 W16 O53 89.68 7.0 +JGH O29 W16 O61 89.68 7.0 +JGH O29 W16 O62 89.68 7.0 +JGH O29 W16 O71 89.68 7.0 +JGH O53 W16 O61 89.68 7.0 +JGH O53 W16 O62 89.68 7.0 +JGH O53 W16 O71 168.94 8.32 +JGH O61 W16 O62 168.32 7.43 +JGH O61 W16 O71 89.68 7.0 +JGH O62 W16 O71 89.68 7.0 +JGH O16E W16E O29E 168.94 8.32 +JGH O16E W16E O53E 89.68 7.0 +JGH O16E W16E O61E 89.68 7.0 +JGH O16E W16E O62E 89.68 7.0 +JGH O16E W16E O71E 89.68 7.0 +JGH O29E W16E O53E 89.68 7.0 +JGH O29E W16E O61E 89.68 7.0 +JGH O29E W16E O62E 89.68 7.0 +JGH O29E W16E O71E 89.68 7.0 +JGH O53E W16E O61E 89.68 7.0 +JGH O53E W16E O62E 89.68 7.0 +JGH O53E W16E O71E 168.94 8.32 +JGH O61E W16E O62E 168.32 7.43 +JGH O61E W16E O71E 89.68 7.0 +JGH O62E W16E O71E 89.68 7.0 +JGH O17 W17 O28 168.94 8.32 +JGH O17 W17 O52 89.68 7.0 +JGH O17 W17 O60 89.68 7.0 +JGH O17 W17 O61 89.68 7.0 +JGH O17 W17 O70 89.68 7.0 +JGH O28 W17 O52 89.68 7.0 +JGH O28 W17 O60 89.68 7.0 +JGH O28 W17 O61 89.68 7.0 +JGH O28 W17 O70 89.68 7.0 +JGH O52 W17 O60 89.68 7.0 +JGH O52 W17 O61 89.68 7.0 +JGH O52 W17 O70 168.94 8.32 +JGH O60 W17 O61 168.32 7.43 +JGH O60 W17 O70 89.68 7.0 +JGH O61 W17 O70 89.68 7.0 +JGH O17E W17E O28E 168.94 8.32 +JGH O17E W17E O52E 89.68 7.0 +JGH O17E W17E O60E 89.68 7.0 +JGH O17E W17E O61E 89.68 7.0 +JGH O17E W17E O70E 89.68 7.0 +JGH O28E W17E O52E 89.68 7.0 +JGH O28E W17E O60E 89.68 7.0 +JGH O28E W17E O61E 89.68 7.0 +JGH O28E W17E O70E 89.68 7.0 +JGH O52E W17E O60E 89.68 7.0 +JGH O52E W17E O61E 89.68 7.0 +JGH O52E W17E O70E 168.94 8.32 +JGH O60E W17E O61E 168.32 7.43 +JGH O60E W17E O70E 89.68 7.0 +JGH O61E W17E O70E 89.68 7.0 +JGH O18 W18 O28 168.94 8.32 +JGH O18 W18 O51 89.68 7.0 +JGH O18 W18 O59 89.68 7.0 +JGH O18 W18 O60 89.68 7.0 +JGH O18 W18 O69 89.68 7.0 +JGH O28 W18 O51 89.68 7.0 +JGH O28 W18 O59 89.68 7.0 +JGH O28 W18 O60 89.68 7.0 +JGH O28 W18 O69 89.68 7.0 +JGH O51 W18 O59 89.68 7.0 +JGH O51 W18 O60 89.68 7.0 +JGH O51 W18 O69 168.94 8.32 +JGH O59 W18 O60 168.32 7.43 +JGH O59 W18 O69 89.68 7.0 +JGH O60 W18 O69 89.68 7.0 +JGH O18E W18E O28E 168.94 8.32 +JGH O18E W18E O51E 89.68 7.0 +JGH O18E W18E O59E 89.68 7.0 +JGH O18E W18E O60E 89.68 7.0 +JGH O18E W18E O69E 89.68 7.0 +JGH O28E W18E O51E 89.68 7.0 +JGH O28E W18E O59E 89.68 7.0 +JGH O28E W18E O60E 89.68 7.0 +JGH O28E W18E O69E 89.68 7.0 +JGH O51E W18E O59E 89.68 7.0 +JGH O51E W18E O60E 89.68 7.0 +JGH O51E W18E O69E 168.94 8.32 +JGH O59E W18E O60E 168.32 7.43 +JGH O59E W18E O69E 89.68 7.0 +JGH O60E W18E O69E 89.68 7.0 +JGH O19 W19 O27 168.94 8.32 +JGH O19 W19 O37 89.68 7.0 +JGH O19 W19 O50 89.68 7.0 +JGH O19 W19 O59 89.68 7.0 +JGH O19 W19 O68 89.68 7.0 +JGH O27 W19 O37 89.68 7.0 +JGH O27 W19 O50 89.68 7.0 +JGH O27 W19 O59 89.68 7.0 +JGH O27 W19 O68 89.68 7.0 +JGH O37 W19 O50 89.68 7.0 +JGH O37 W19 O59 168.94 8.32 +JGH O37 W19 O68 89.68 7.0 +JGH O50 W19 O59 89.68 7.0 +JGH O50 W19 O68 168.32 7.43 +JGH O59 W19 O68 89.68 7.0 +JGH O19E W19E O27E 168.94 8.32 +JGH O19E W19E O37E 89.68 7.0 +JGH O19E W19E O50E 89.68 7.0 +JGH O19E W19E O59E 89.68 7.0 +JGH O19E W19E O68E 89.68 7.0 +JGH O27E W19E O37E 89.68 7.0 +JGH O27E W19E O50E 89.68 7.0 +JGH O27E W19E O59E 89.68 7.0 +JGH O27E W19E O68E 89.68 7.0 +JGH O37E W19E O50E 89.68 7.0 +JGH O37E W19E O59E 168.94 8.32 +JGH O37E W19E O68E 89.68 7.0 +JGH O50E W19E O59E 89.68 7.0 +JGH O50E W19E O68E 168.32 7.43 +JGH O59E W19E O68E 89.68 7.0 +JGH O20 W20 O30 168.94 8.32 +JGH O20 W20 O36 89.68 7.0 +JGH O20 W20 O72 89.68 7.0 +JGH O20 W20 O76 89.68 7.0 +JGH O20 W20 O78 89.68 7.0 +JGH O30 W20 O36 89.68 7.0 +JGH O30 W20 O72 89.68 7.0 +JGH O30 W20 O76 89.68 7.0 +JGH O30 W20 O78 89.68 7.0 +JGH O36 W20 O72 89.68 7.0 +JGH O36 W20 O76 89.68 7.0 +JGH O36 W20 O78 168.94 8.32 +JGH O72 W20 O76 168.32 7.43 +JGH O72 W20 O78 89.68 7.0 +JGH O76 W20 O78 89.68 7.0 +JGH O20E W20E O30E 168.94 8.32 +JGH O20E W20E O36E 89.68 7.0 +JGH O20E W20E O72E 89.68 7.0 +JGH O20E W20E O76E 89.68 7.0 +JGH O20E W20E O78E 89.68 7.0 +JGH O30E W20E O36E 89.68 7.0 +JGH O30E W20E O72E 89.68 7.0 +JGH O30E W20E O76E 89.68 7.0 +JGH O30E W20E O78E 89.68 7.0 +JGH O36E W20E O72E 89.68 7.0 +JGH O36E W20E O76E 89.68 7.0 +JGH O36E W20E O78E 168.94 8.32 +JGH O72E W20E O76E 168.32 7.43 +JGH O72E W20E O78E 89.68 7.0 +JGH O76E W20E O78E 89.68 7.0 +JGH O21 W21 O30 168.94 8.32 +JGH O21 W21 O70 89.68 7.0 +JGH O21 W21 O71 89.68 7.0 +JGH O21 W21 O77 89.68 7.0 +JGH O21 W21 O78 89.68 7.0 +JGH O30 W21 O70 89.68 7.0 +JGH O30 W21 O71 89.68 7.0 +JGH O30 W21 O77 89.68 7.0 +JGH O30 W21 O78 89.68 7.0 +JGH O70 W21 O71 89.68 7.0 +JGH O70 W21 O77 89.68 7.0 +JGH O70 W21 O78 168.94 8.32 +JGH O71 W21 O77 168.32 7.43 +JGH O71 W21 O78 89.68 7.0 +JGH O77 W21 O78 89.68 7.0 +JGH O21E W21E O30E 168.94 8.32 +JGH O21E W21E O70E 89.68 7.0 +JGH O21E W21E O71E 89.68 7.0 +JGH O21E W21E O77E 89.68 7.0 +JGH O21E W21E O78E 89.68 7.0 +JGH O30E W21E O70E 89.68 7.0 +JGH O30E W21E O71E 89.68 7.0 +JGH O30E W21E O77E 89.68 7.0 +JGH O30E W21E O78E 89.68 7.0 +JGH O70E W21E O71E 89.68 7.0 +JGH O70E W21E O77E 89.68 7.0 +JGH O70E W21E O78E 168.94 8.32 +JGH O71E W21E O77E 168.32 7.43 +JGH O71E W21E O78E 89.68 7.0 +JGH O77E W21E O78E 89.68 7.0 +JGH O22 W22 O30 168.94 8.32 +JGH O22 W22 O68 89.68 7.0 +JGH O22 W22 O69 89.68 7.0 +JGH O22 W22 O76 89.68 7.0 +JGH O22 W22 O77 89.68 7.0 +JGH O30 W22 O68 89.68 7.0 +JGH O30 W22 O69 89.68 7.0 +JGH O30 W22 O76 89.68 7.0 +JGH O30 W22 O77 89.68 7.0 +JGH O68 W22 O69 89.68 7.0 +JGH O68 W22 O76 89.68 7.0 +JGH O68 W22 O77 168.94 8.32 +JGH O69 W22 O76 168.32 7.43 +JGH O69 W22 O77 89.68 7.0 +JGH O76 W22 O77 89.68 7.0 +JGH O22E W22E O30E 168.94 8.32 +JGH O22E W22E O68E 89.68 7.0 +JGH O22E W22E O69E 89.68 7.0 +JGH O22E W22E O76E 89.68 7.0 +JGH O22E W22E O77E 89.68 7.0 +JGH O30E W22E O68E 89.68 7.0 +JGH O30E W22E O69E 89.68 7.0 +JGH O30E W22E O76E 89.68 7.0 +JGH O30E W22E O77E 89.68 7.0 +JGH O68E W22E O69E 89.68 7.0 +JGH O68E W22E O76E 89.68 7.0 +JGH O68E W22E O77E 168.94 8.32 +JGH O69E W22E O76E 168.32 7.43 +JGH O69E W22E O77E 89.68 7.0 +JGH O76E W22E O77E 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -785,14 +852,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JGH acedrg 290 "dictionary generator" -JGH acedrg_database 12 "data source" -JGH rdkit 2019.09.1 "Chemoinformatics tool" -JGH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JGH servalcat 0.4.62 'optimization tool' +JGH acedrg 311 'dictionary generator' +JGH 'acedrg_database' 12 'data source' +JGH rdkit 2019.09.1 'Chemoinformatics tool' +JGH servalcat 0.4.93 'optimization tool' +JGH metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JI6.cif b/j/JI6.cif index 943541bb69..75e270296e 100644 --- a/j/JI6.cif +++ b/j/JI6.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level JI6 JI6 . NON-POLYMER 27 16 . data_comp_JI6 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,34 +20,34 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JI6 CU CU CU CU 2.00 -9.544 8.256 17.137 -JI6 C1 C1 C C 0 -7.707 7.463 15.423 -JI6 C2 C2 C CR6 0 -10.499 7.265 19.438 -JI6 C3 C3 C CR16 0 -11.077 7.577 20.696 -JI6 C4 C4 C CR16 0 -10.632 6.981 21.859 -JI6 O4 O4 O OH1 0 -10.552 6.529 14.571 -JI6 C5 C5 C CR16 0 -9.613 6.065 21.824 -JI6 C6 C6 C CR16 0 -9.025 5.738 20.619 -JI6 C11 C11 C CH3 0 -9.815 4.280 14.685 -JI6 C10 C10 C CH1 0 -9.372 5.725 14.614 -JI6 C7 C7 C CR6 0 -9.451 6.317 19.408 -JI6 C8 C8 C C1 0 -8.791 5.931 18.162 -JI6 C9 C9 C CH1 0 -8.442 6.156 15.761 -JI6 N1 N1 N N 0 -9.194 6.332 17.012 -JI6 O1 O1 O O 0 -6.586 7.356 14.876 -JI6 O2 O2 O OC -1 -8.270 8.544 15.712 -JI6 O3 O3 O OC -1 -10.937 7.829 18.400 -JI6 H1 H1 H H 0 -11.778 8.204 20.731 -JI6 H2 H2 H H 0 -11.034 7.208 22.682 -JI6 H3 H3 H H 0 -10.380 7.340 14.319 -JI6 H4 H4 H H 0 -9.311 5.661 22.621 -JI6 H5 H5 H H 0 -8.326 5.106 20.601 -JI6 H6 H6 H H 0 -9.036 3.697 14.695 -JI6 H7 H7 H H 0 -10.362 4.072 13.910 -JI6 H8 H8 H H 0 -10.336 4.137 15.494 -JI6 H9 H9 H H 0 -8.878 5.843 13.766 -JI6 H10 H10 H H 0 -8.053 5.333 18.215 -JI6 H11 H11 H H 0 -7.755 5.447 15.892 +JI6 CU CU CU CU 2.00 -9.409 8.514 17.088 +JI6 C1 C1 C C 0 -7.714 7.577 15.204 +JI6 C2 C2 C CR6 0 -10.475 7.407 19.404 +JI6 C3 C3 C CR16 0 -11.100 7.693 20.645 +JI6 C4 C4 C CR16 0 -10.828 6.951 21.777 +JI6 O4 O4 O OH1 0 -10.526 6.231 14.770 +JI6 C5 C5 C CR16 0 -9.944 5.905 21.724 +JI6 C6 C6 C CR16 0 -9.322 5.591 20.533 +JI6 C11 C11 C CH3 0 -9.467 4.124 15.018 +JI6 C10 C10 C CH1 0 -9.246 5.599 14.772 +JI6 C7 C7 C CR6 0 -9.574 6.318 19.353 +JI6 C8 C8 C C1 0 -8.875 5.940 18.126 +JI6 C9 C9 C CH1 0 -8.295 6.274 15.777 +JI6 N1 N1 N N 1 -8.945 6.628 17.045 +JI6 O1 O1 O O 0 -6.670 7.479 14.519 +JI6 O2 O2 O OC -1 -8.315 8.649 15.459 +JI6 O3 O3 O OC -1 -10.776 8.113 18.404 +JI6 H1 H1 H H 0 -11.709 8.409 20.693 +JI6 H2 H2 H H 0 -11.255 7.167 22.591 +JI6 H3 H3 H H 0 -10.486 7.034 14.445 +JI6 H4 H4 H H 0 -9.760 5.400 22.499 +JI6 H5 H5 H H 0 -8.715 4.871 20.504 +JI6 H6 H6 H H 0 -8.615 3.655 15.000 +JI6 H7 H7 H H 0 -10.046 3.764 14.325 +JI6 H8 H8 H H 0 -9.888 3.996 15.886 +JI6 H9 H9 H H 0 -8.848 5.690 13.872 +JI6 H10 H10 H H 0 -8.349 5.148 18.138 +JI6 H11 H11 H H 0 -7.534 5.658 15.962 loop_ _chem_comp_acedrg.comp_id @@ -92,9 +91,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JI6 O2 CU SING n 1.94 0.04 1.94 0.04 -JI6 N1 CU SING n 1.98 0.04 1.98 0.04 -JI6 CU O3 SING n 1.94 0.04 1.94 0.04 +JI6 O2 CU SINGLE n 1.96 0.05 1.96 0.05 +JI6 N1 CU SINGLE n 1.96 0.03 1.96 0.03 +JI6 CU O3 SINGLE n 1.96 0.05 1.96 0.05 JI6 C1 O1 DOUBLE n 1.252 0.0173 1.252 0.0173 JI6 O4 C10 SINGLE n 1.426 0.0100 1.426 0.0100 JI6 C11 C10 SINGLE n 1.508 0.0116 1.508 0.0116 @@ -130,55 +129,57 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JI6 CU O2 C1 109.47 5.0 -JI6 CU O3 C2 109.47 5.0 -JI6 O1 C1 O2 125.408 1.50 -JI6 O1 C1 C9 117.296 2.91 -JI6 O2 C1 C9 117.296 2.91 -JI6 O3 C2 C7 121.741 2.77 -JI6 O3 C2 C3 121.312 2.94 -JI6 C7 C2 C3 116.947 1.50 -JI6 C2 C3 C4 121.008 1.50 -JI6 C2 C3 H1 119.081 1.50 -JI6 C4 C3 H1 119.911 1.50 -JI6 C3 C4 C5 120.755 1.50 -JI6 C3 C4 H2 119.428 1.50 -JI6 C5 C4 H2 119.818 1.50 -JI6 C10 O4 H3 109.544 3.00 -JI6 C6 C5 C4 120.298 1.50 -JI6 C6 C5 H4 119.796 1.50 -JI6 C4 C5 H4 119.906 1.50 -JI6 C7 C6 C5 121.425 1.50 -JI6 C7 C6 H5 119.072 1.50 -JI6 C5 C6 H5 119.503 1.50 -JI6 C10 C11 H6 109.532 1.50 -JI6 C10 C11 H7 109.532 1.50 -JI6 C10 C11 H8 109.532 1.50 -JI6 H6 C11 H7 109.425 1.50 -JI6 H6 C11 H8 109.425 1.50 -JI6 H7 C11 H8 109.425 1.50 -JI6 O4 C10 C11 109.974 3.00 -JI6 O4 C10 C9 109.540 2.27 -JI6 O4 C10 H9 109.323 1.86 -JI6 C11 C10 C9 113.172 1.50 -JI6 C11 C10 H9 109.170 2.61 -JI6 C9 C10 H9 108.297 1.96 -JI6 C8 C7 C2 120.079 3.00 -JI6 C8 C7 C6 120.361 1.50 -JI6 C2 C7 C6 119.568 2.74 -JI6 N1 C8 C7 121.931 1.50 -JI6 N1 C8 H10 119.211 1.50 -JI6 C7 C8 H10 118.858 1.88 -JI6 C10 C9 C1 111.355 1.50 -JI6 C10 C9 N1 109.146 3.00 -JI6 C10 C9 H11 108.552 1.50 -JI6 C1 C9 N1 110.245 3.00 -JI6 C1 C9 H11 108.587 1.64 -JI6 N1 C9 H11 108.713 1.50 -JI6 C9 N1 C8 116.889 3.00 -JI6 O2 CU O3 180.0 9.855 -JI6 O2 CU N1 90.134 3.699 -JI6 O3 CU N1 90.134 3.699 +JI6 CU O2 C1 109.47 5.0 +JI6 CU N1 C9 121.5555 5.0 +JI6 CU N1 C8 121.5555 5.0 +JI6 CU O3 C2 109.47 5.0 +JI6 O1 C1 O2 125.408 1.50 +JI6 O1 C1 C9 117.296 2.91 +JI6 O2 C1 C9 117.296 2.91 +JI6 O3 C2 C7 121.741 2.77 +JI6 O3 C2 C3 121.312 2.94 +JI6 C7 C2 C3 116.947 1.50 +JI6 C2 C3 C4 121.008 1.50 +JI6 C2 C3 H1 119.081 1.50 +JI6 C4 C3 H1 119.911 1.50 +JI6 C3 C4 C5 120.755 1.50 +JI6 C3 C4 H2 119.428 1.50 +JI6 C5 C4 H2 119.818 1.50 +JI6 C10 O4 H3 109.544 3.00 +JI6 C6 C5 C4 120.298 1.50 +JI6 C6 C5 H4 119.796 1.50 +JI6 C4 C5 H4 119.906 1.50 +JI6 C7 C6 C5 121.425 1.50 +JI6 C7 C6 H5 119.072 1.50 +JI6 C5 C6 H5 119.503 1.50 +JI6 C10 C11 H6 109.532 1.50 +JI6 C10 C11 H7 109.532 1.50 +JI6 C10 C11 H8 109.532 1.50 +JI6 H6 C11 H7 109.425 1.50 +JI6 H6 C11 H8 109.425 1.50 +JI6 H7 C11 H8 109.425 1.50 +JI6 O4 C10 C11 109.974 3.00 +JI6 O4 C10 C9 109.540 2.27 +JI6 O4 C10 H9 109.323 1.86 +JI6 C11 C10 C9 113.172 1.50 +JI6 C11 C10 H9 109.170 2.61 +JI6 C9 C10 H9 108.297 1.96 +JI6 C8 C7 C2 120.079 3.00 +JI6 C8 C7 C6 120.361 1.50 +JI6 C2 C7 C6 119.568 2.74 +JI6 N1 C8 C7 121.931 1.50 +JI6 N1 C8 H10 119.211 1.50 +JI6 C7 C8 H10 118.858 1.88 +JI6 C10 C9 C1 111.355 1.50 +JI6 C10 C9 N1 109.146 3.00 +JI6 C10 C9 H11 108.552 1.50 +JI6 C1 C9 N1 110.245 3.00 +JI6 C1 C9 H11 108.587 1.64 +JI6 N1 C9 H11 108.713 1.50 +JI6 C9 N1 C8 116.889 3.00 +JI6 O2 CU O3 170.98 7.37 +JI6 O2 CU N1 89.84 4.77 +JI6 O3 CU N1 89.84 4.77 loop_ _chem_comp_tor.comp_id @@ -190,26 +191,19 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JI6 sp2_sp3_1 O1 C1 C9 C10 0.000 20.0 6 -JI6 sp2_sp2_21 C7 C8 N1 C9 180.000 5.0 2 -JI6 sp2_sp3_7 C8 N1 C9 C10 0.000 20.0 6 -JI6 const_27 C7 C2 C3 C4 0.000 0.0 1 -JI6 const_30 O3 C2 C3 H1 0.000 0.0 1 -JI6 const_sp2_sp2_1 C3 C2 C7 C6 0.000 0.0 1 -JI6 const_sp2_sp2_4 O3 C2 C7 C8 0.000 0.0 1 -JI6 const_17 C2 C3 C4 C5 0.000 0.0 1 -JI6 const_20 H1 C3 C4 H2 0.000 0.0 1 -JI6 const_13 C3 C4 C5 C6 0.000 0.0 1 -JI6 const_16 H2 C4 C5 H4 0.000 0.0 1 -JI6 sp3_sp3_1 C11 C10 O4 H3 180.000 10.0 3 -JI6 const_sp2_sp2_9 C4 C5 C6 C7 0.000 0.0 1 -JI6 const_12 H4 C5 C6 H5 0.000 0.0 1 -JI6 const_sp2_sp2_5 C5 C6 C7 C2 0.000 0.0 1 -JI6 const_sp2_sp2_8 H5 C6 C7 C8 0.000 0.0 1 -JI6 sp3_sp3_4 O4 C10 C11 H6 180.000 10.0 3 -JI6 sp3_sp3_13 O4 C10 C9 C1 180.000 10.0 3 -JI6 sp2_sp2_23 C2 C7 C8 N1 180.000 5.0 2 -JI6 sp2_sp2_26 C6 C7 C8 H10 180.000 5.0 2 +JI6 sp2_sp3_1 O1 C1 C9 C10 0.000 20.0 6 +JI6 sp2_sp2_1 C7 C8 N1 C9 180.000 5.0 2 +JI6 sp2_sp3_2 C8 N1 C9 C10 0.000 20.0 6 +JI6 const_0 O3 C2 C3 C4 180.000 0.0 1 +JI6 const_1 O3 C2 C7 C8 0.000 0.0 1 +JI6 const_2 C2 C3 C4 C5 0.000 0.0 1 +JI6 const_3 C3 C4 C5 C6 0.000 0.0 1 +JI6 sp3_sp3_1 C11 C10 O4 H3 180.000 10.0 3 +JI6 const_4 C4 C5 C6 C7 0.000 0.0 1 +JI6 const_5 C5 C6 C7 C8 180.000 0.0 1 +JI6 sp3_sp3_2 O4 C10 C11 H6 180.000 10.0 3 +JI6 sp3_sp3_3 O4 C10 C9 C1 180.000 10.0 3 +JI6 sp2_sp2_2 C2 C7 C8 N1 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -227,6 +221,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +JI6 plan-4 CU 0.060 +JI6 plan-4 N1 0.060 +JI6 plan-4 C9 0.060 +JI6 plan-4 C8 0.060 JI6 plan-1 C2 0.020 JI6 plan-1 C3 0.020 JI6 plan-1 C4 0.020 @@ -265,14 +263,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JI6 acedrg 290 "dictionary generator" -JI6 acedrg_database 12 "data source" -JI6 rdkit 2019.09.1 "Chemoinformatics tool" -JI6 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JI6 servalcat 0.4.62 'optimization tool' +JI6 acedrg 311 'dictionary generator' +JI6 'acedrg_database' 12 'data source' +JI6 rdkit 2019.09.1 'Chemoinformatics tool' +JI6 servalcat 0.4.93 'optimization tool' +JI6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JM1.cif b/j/JM1.cif index 4773f061b3..bbd2891587 100644 --- a/j/JM1.cif +++ b/j/JM1.cif @@ -7,10 +7,9 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -JM1 JM1 "FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX" NON-POLYMER 43 30 . +JM1 JM1 "FLUORINATED PYRIDOCARBAZOLE CYCLOPENTADIENYL RU(CO) COMPLEX" NON-POLYMER 42 30 . data_comp_JM1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,50 +20,49 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JM1 RU12 RU12 RU RU 4.00 -22.221 -33.347 -4.395 -JM1 F29 F29 F F 0 -23.810 -38.654 -4.615 -JM1 C20 C20 C CR6 0 -23.491 -37.576 -3.873 -JM1 C21 C21 C CR16 0 -23.537 -37.613 -2.519 -JM1 C29 C29 C CR66 0 -23.195 -36.465 -1.778 -JM1 C4 C4 C CR56 0 -23.210 -36.396 -0.350 -JM1 C8 C8 C CR5 0 -23.554 -37.407 0.686 -JM1 O9 O9 O O 0 -23.913 -38.564 0.542 -JM1 N7 N7 N NR15 0 -23.392 -36.792 1.916 -JM1 C5 C5 C CR5 0 -22.978 -35.481 1.780 -JM1 O6 O6 O O 0 -22.769 -34.738 2.723 -JM1 C19 C19 C CR16 0 -23.104 -36.396 -4.513 -JM1 N18 N18 N NRD6 0 -22.777 -35.299 -3.851 -JM1 C11 C11 C C -2 -20.337 -33.889 -4.422 -JM1 O10 O10 O OH1 1 -18.990 -34.276 -4.442 -JM1 C17 C17 C CR15 0 -23.749 -31.788 -4.769 -JM1 C16 C16 C CR15 0 -24.092 -32.941 -5.508 -JM1 C15 C15 C CR15 0 -23.041 -33.210 -6.414 -JM1 C14 C14 C CR15 0 -22.049 -32.218 -6.236 -JM1 C13 C13 C CR15 -1 -22.485 -31.340 -5.215 -JM1 N22 N22 N NRD5 -1 -22.076 -32.940 -2.339 -JM1 C31 C31 C CR56 0 -22.464 -34.132 -1.781 -JM1 C12 C12 C CR66 0 -22.817 -35.315 -2.490 -JM1 C30 C30 C CR56 0 -22.478 -34.067 -0.403 -JM1 C3 C3 C CR56 0 -22.855 -35.209 0.319 -JM1 C24 C24 C CR56 0 -22.067 -32.726 -0.053 -JM1 C23 C23 C CR56 0 -21.827 -32.059 -1.277 -JM1 C28 C28 C CR16 0 -21.409 -30.731 -1.313 -JM1 C27 C27 C CR16 0 -21.233 -30.072 -0.111 -JM1 C26 C26 C CR16 0 -21.466 -30.716 1.119 -JM1 C25 C25 C CR16 0 -21.882 -32.038 1.156 -JM1 H21 H21 H H 0 -23.792 -38.391 -2.077 -JM1 HN7 HN7 H H 0 -23.538 -37.193 2.687 -JM1 H19 H19 H H 0 -23.074 -36.377 -5.455 -JM1 H H H H 0 -18.937 -35.091 -4.532 -JM1 H17 H17 H H 0 -24.271 -31.389 -4.095 -JM1 H16 H16 H H 0 -24.882 -33.444 -5.413 -JM1 H15 H15 H H 0 -23.009 -33.921 -7.030 -JM1 H14 H14 H H 0 -21.238 -32.155 -6.709 -JM1 H13 H13 H H 0 -22.019 -30.589 -4.894 -JM1 H28 H28 H H 0 -21.253 -30.300 -2.129 -JM1 H27 H27 H H 0 -20.952 -29.175 -0.115 -JM1 H26 H26 H H 0 -21.338 -30.242 1.924 -JM1 H25 H25 H H 0 -22.035 -32.461 1.974 +JM1 RU12 RU12 RU RU 4.00 -22.203 -33.211 -4.472 +JM1 F29 F29 F F 0 -23.901 -38.659 -4.543 +JM1 C20 C20 C CR6 0 -23.571 -37.591 -3.791 +JM1 C21 C21 C CR16 0 -23.609 -37.644 -2.436 +JM1 C29 C29 C CR66 0 -23.256 -36.506 -1.686 +JM1 C4 C4 C CR56 0 -23.256 -36.435 -0.255 +JM1 C8 C8 C CR5 0 -23.595 -37.440 0.787 +JM1 O9 O9 O O 0 -23.963 -38.594 0.649 +JM1 N7 N7 N NR15 0 -23.416 -36.821 2.013 +JM1 C5 C5 C CR5 0 -22.994 -35.512 1.870 +JM1 O6 O6 O O 0 -22.769 -34.763 2.806 +JM1 C19 C19 C CR16 0 -23.180 -36.405 -4.425 +JM1 N18 N18 N NRD6 1 -22.843 -35.318 -3.752 +JM1 C11 C11 C C -2 -20.318 -33.746 -4.541 +JM1 O10 O10 O O 0 -19.145 -34.079 -4.584 +JM1 C17 C17 C CR15 0 -23.760 -31.664 -4.759 +JM1 C16 C16 C CR15 0 -24.107 -32.799 -5.524 +JM1 C15 C15 C CR15 0 -23.077 -33.027 -6.464 +JM1 C14 C14 C CR15 0 -22.093 -32.026 -6.282 +JM1 C13 C13 C CR15 -1 -22.514 -31.185 -5.224 +JM1 N22 N22 N NRD5 -1 -22.129 -33.019 -2.290 +JM1 C31 C31 C CR56 0 -22.512 -34.186 -1.689 +JM1 C12 C12 C CR66 0 -22.877 -35.358 -2.393 +JM1 C30 C30 C CR56 0 -22.508 -34.105 -0.315 +JM1 C3 C3 C CR56 0 -22.885 -35.245 0.410 +JM1 C24 C24 C CR56 0 -22.081 -32.757 -0.010 +JM1 C23 C23 C CR56 0 -21.855 -32.113 -1.253 +JM1 C28 C28 C CR16 0 -21.430 -30.789 -1.320 +JM1 C27 C27 C CR16 0 -21.231 -30.110 -0.132 +JM1 C26 C26 C CR16 0 -21.449 -30.731 1.114 +JM1 C25 C25 C CR16 0 -21.873 -32.049 1.183 +JM1 H21 H21 H H 0 -23.867 -38.425 -2.001 +JM1 HN7 HN7 H H 0 -23.557 -37.219 2.787 +JM1 H19 H19 H H 0 -23.156 -36.376 -5.367 +JM1 H17 H17 H H 0 -24.269 -31.292 -4.061 +JM1 H16 H16 H H 0 -24.887 -33.315 -5.423 +JM1 H15 H15 H H 0 -23.052 -33.719 -7.102 +JM1 H14 H14 H H 0 -21.295 -31.939 -6.774 +JM1 H13 H13 H H 0 -22.049 -30.438 -4.892 +JM1 H28 H28 H H 0 -21.283 -30.374 -2.145 +JM1 H27 H27 H H 0 -20.943 -29.216 -0.157 +JM1 H26 H26 H H 0 -21.305 -30.243 1.908 +JM1 H25 H25 H H 0 -22.016 -32.456 2.011 loop_ _chem_comp_tree.comp_id @@ -143,8 +141,8 @@ JM1 C5 C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>} JM1 O6 O(C[5]C[5,6a]N[5]) JM1 C19 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]F)(H){1|H<1>,2|C<3>} JM1 N18 N[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H){1|F<1>,1|N<2>,3|C<3>} -JM1 C11 C(OH) -JM1 O10 O(C)(H) +JM1 C11 C(O) +JM1 O10 O(C) JM1 C17 C[5a](C[5a]C[5a]H)2(H){2|H<1>} JM1 C16 C[5a](C[5a]C[5a]H)2(H){2|H<1>} JM1 C15 C[5a](C[5a]C[5a]H)2(H){2|H<1>} @@ -164,7 +162,6 @@ JM1 C25 C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} JM1 H21 H(C[6a]C[6a,6a]C[6a]) JM1 HN7 H(N[5]C[5]2) JM1 H19 H(C[6a]C[6a]N[6a]) -JM1 H H(OC) JM1 H17 H(C[5a]C[5a]2) JM1 H16 H(C[5a]C[5a]2) JM1 H15 H(C[5a]C[5a]2) @@ -185,14 +182,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JM1 N18 RU12 SING n 2.08 0.1 2.08 0.1 -JM1 RU12 C15 SING n 2.19 0.03 2.19 0.03 -JM1 RU12 C14 SING n 2.17 0.02 2.17 0.02 -JM1 RU12 C16 SING n 2.22 0.05 2.22 0.05 -JM1 RU12 C13 SING n 2.19 0.03 2.19 0.03 -JM1 RU12 C17 SING n 2.22 0.05 2.22 0.05 -JM1 RU12 C11 SING n 1.96 0.11 1.96 0.11 -JM1 RU12 N22 SING n 2.08 0.1 2.08 0.1 +JM1 N18 RU12 SINGLE n 2.08 0.1 2.08 0.1 +JM1 RU12 C15 SINGLE n 2.19 0.03 2.19 0.03 +JM1 RU12 C14 SINGLE n 2.17 0.02 2.17 0.02 +JM1 RU12 C16 SINGLE n 2.22 0.05 2.22 0.05 +JM1 RU12 C13 SINGLE n 2.19 0.03 2.19 0.03 +JM1 RU12 C17 SINGLE n 2.22 0.05 2.22 0.05 +JM1 RU12 C11 SINGLE n 1.96 0.11 1.96 0.11 +JM1 RU12 N22 SINGLE n 2.08 0.1 2.08 0.1 JM1 F29 C20 SINGLE n 1.347 0.0112 1.347 0.0112 JM1 C20 C19 DOUBLE y 1.397 0.0135 1.397 0.0135 JM1 C20 C21 SINGLE y 1.357 0.0100 1.357 0.0100 @@ -208,7 +205,7 @@ JM1 C5 C3 SINGLE n 1.483 0.0172 1.483 0.0172 JM1 C5 O6 DOUBLE n 1.220 0.0100 1.220 0.0100 JM1 C19 N18 SINGLE y 1.320 0.0108 1.320 0.0108 JM1 N18 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 -JM1 C11 O10 DOUBLE n 1.402 0.0172 1.402 0.0172 +JM1 C11 O10 DOUBLE n 1.220 0.0200 1.220 0.0200 JM1 C17 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 JM1 C17 C13 SINGLE y 1.411 0.0182 1.411 0.0182 JM1 C16 C15 SINGLE y 1.411 0.0182 1.411 0.0182 @@ -229,7 +226,6 @@ JM1 C26 C25 DOUBLE y 1.387 0.0100 1.387 0.0100 JM1 C21 H21 SINGLE n 1.085 0.0150 0.930 0.0100 JM1 N7 HN7 SINGLE n 1.013 0.0120 0.881 0.0200 JM1 C19 H19 SINGLE n 1.085 0.0150 0.943 0.0200 -JM1 O10 H SINGLE n 0.972 0.0180 0.822 0.0200 JM1 C17 H17 SINGLE n 1.085 0.0150 0.941 0.0156 JM1 C16 H16 SINGLE n 1.085 0.0150 0.941 0.0156 JM1 C15 H15 SINGLE n 1.085 0.0150 0.941 0.0156 @@ -247,107 +243,110 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JM1 RU12 C11 O10 180.00 5.0 -JM1 F29 C20 C19 119.174 1.50 -JM1 F29 C20 C21 121.263 1.50 -JM1 C19 C20 C21 119.563 1.50 -JM1 C20 C21 C29 120.420 1.50 -JM1 C20 C21 H21 120.180 1.50 -JM1 C29 C21 H21 119.400 1.50 -JM1 C21 C29 C12 119.235 2.14 -JM1 C21 C29 C4 123.076 1.50 -JM1 C12 C29 C4 117.689 1.50 -JM1 C29 C4 C3 120.697 3.00 -JM1 C29 C4 C8 131.416 1.50 -JM1 C3 C4 C8 107.887 2.09 -JM1 C4 C8 O9 128.654 1.50 -JM1 C4 C8 N7 106.743 1.50 -JM1 O9 C8 N7 124.604 1.50 -JM1 C8 N7 C5 111.136 1.50 -JM1 C8 N7 HN7 124.179 3.00 -JM1 C5 N7 HN7 124.685 1.50 -JM1 N7 C5 C3 106.348 1.50 -JM1 N7 C5 O6 125.320 2.97 -JM1 C3 C5 O6 128.332 1.50 -JM1 C20 C19 N18 122.067 1.50 -JM1 C20 C19 H19 119.230 1.50 -JM1 N18 C19 H19 118.703 1.50 -JM1 C19 N18 C12 117.428 1.50 -JM1 C11 O10 H 109.666 3.00 -JM1 C16 C17 C13 108.000 1.50 -JM1 C16 C17 H17 126.000 2.30 -JM1 C13 C17 H17 126.000 2.30 -JM1 C17 C16 C15 108.000 1.50 -JM1 C17 C16 H16 126.000 2.30 -JM1 C15 C16 H16 126.000 2.30 -JM1 C16 C15 C14 108.000 1.50 -JM1 C16 C15 H15 126.000 2.30 -JM1 C14 C15 H15 126.000 2.30 -JM1 C15 C14 C13 108.000 1.50 -JM1 C15 C14 H14 126.000 2.30 -JM1 C13 C14 H14 126.000 2.30 -JM1 C17 C13 C14 108.000 1.50 -JM1 C17 C13 H13 126.000 2.30 -JM1 C14 C13 H13 126.000 2.30 -JM1 C31 N22 C23 105.929 1.50 -JM1 N22 C31 C12 129.570 3.00 -JM1 N22 C31 C30 108.793 2.03 -JM1 C12 C31 C30 121.638 1.50 -JM1 C29 C12 N18 121.287 1.50 -JM1 C29 C12 C31 119.410 1.96 -JM1 N18 C12 C31 119.303 1.59 -JM1 C31 C30 C24 107.675 3.00 -JM1 C31 C30 C3 120.121 3.00 -JM1 C24 C30 C3 132.204 3.00 -JM1 C4 C3 C5 107.887 2.09 -JM1 C4 C3 C30 120.445 1.92 -JM1 C5 C3 C30 131.668 1.50 -JM1 C30 C24 C23 107.621 3.00 -JM1 C30 C24 C25 132.543 1.94 -JM1 C23 C24 C25 119.836 1.50 -JM1 N22 C23 C24 109.982 3.00 -JM1 N22 C23 C28 129.280 1.53 -JM1 C24 C23 C28 120.738 1.50 -JM1 C23 C28 C27 117.887 1.50 -JM1 C23 C28 H28 120.889 1.50 -JM1 C27 C28 H28 121.224 1.50 -JM1 C28 C27 C26 121.589 1.50 -JM1 C28 C27 H27 119.147 1.50 -JM1 C26 C27 H27 119.265 1.50 -JM1 C27 C26 C25 120.913 1.50 -JM1 C27 C26 H26 119.430 1.50 -JM1 C25 C26 H26 119.656 1.50 -JM1 C24 C25 C26 119.038 1.50 -JM1 C24 C25 H25 120.443 1.50 -JM1 C26 C25 H25 120.520 1.50 -JM1 C16 RU12 C15 37.719 0.992 -JM1 C16 RU12 C14 62.896 1.227 -JM1 C16 RU12 C13 62.838 1.613 -JM1 C16 RU12 N18 96.282 4.872 -JM1 C16 RU12 C11 146.937 9.483 -JM1 C16 RU12 N22 121.143 10.268 -JM1 C16 RU12 C17 36.954 1.251 -JM1 C15 RU12 C14 38.064 0.595 -JM1 C15 RU12 C13 63.711 1.081 -JM1 C15 RU12 N18 103.21 7.05 -JM1 C15 RU12 C11 111.374 9.418 -JM1 C15 RU12 N22 153.83 5.922 -JM1 C15 RU12 C17 62.838 1.613 -JM1 C14 RU12 C13 38.064 0.595 -JM1 C14 RU12 N18 137.29 11.401 -JM1 C14 RU12 C11 94.07 4.486 -JM1 C14 RU12 N22 137.29 11.401 -JM1 C14 RU12 C17 62.896 1.227 -JM1 C13 RU12 N18 153.83 5.922 -JM1 C13 RU12 C11 111.374 9.418 -JM1 C13 RU12 N22 103.21 7.05 -JM1 C13 RU12 C17 37.719 0.992 -JM1 N18 RU12 C11 90.267 5.897 -JM1 N18 RU12 N22 84.686 8.018 -JM1 N18 RU12 C17 121.143 10.268 -JM1 C11 RU12 N22 90.267 5.897 -JM1 C11 RU12 C17 146.937 9.483 -JM1 N22 RU12 C17 96.282 4.872 +JM1 RU12 N18 C19 121.2860 5.0 +JM1 RU12 N18 C12 121.2860 5.0 +JM1 RU12 C11 O10 180.00 5.0 +JM1 RU12 N22 C31 127.0355 5.0 +JM1 RU12 N22 C23 127.0355 5.0 +JM1 F29 C20 C19 119.174 1.50 +JM1 F29 C20 C21 121.263 1.50 +JM1 C19 C20 C21 119.563 1.50 +JM1 C20 C21 C29 120.420 1.50 +JM1 C20 C21 H21 120.180 1.50 +JM1 C29 C21 H21 119.400 1.50 +JM1 C21 C29 C12 119.235 2.14 +JM1 C21 C29 C4 123.076 1.50 +JM1 C12 C29 C4 117.689 1.50 +JM1 C29 C4 C3 120.697 3.00 +JM1 C29 C4 C8 131.416 1.50 +JM1 C3 C4 C8 107.887 2.09 +JM1 C4 C8 O9 128.654 1.50 +JM1 C4 C8 N7 106.743 1.50 +JM1 O9 C8 N7 124.604 1.50 +JM1 C8 N7 C5 111.136 1.50 +JM1 C8 N7 HN7 124.179 3.00 +JM1 C5 N7 HN7 124.685 1.50 +JM1 N7 C5 C3 106.348 1.50 +JM1 N7 C5 O6 125.320 2.97 +JM1 C3 C5 O6 128.332 1.50 +JM1 C20 C19 N18 122.067 1.50 +JM1 C20 C19 H19 119.230 1.50 +JM1 N18 C19 H19 118.703 1.50 +JM1 C19 N18 C12 117.428 1.50 +JM1 C16 C17 C13 108.000 1.50 +JM1 C16 C17 H17 126.000 2.30 +JM1 C13 C17 H17 126.000 2.30 +JM1 C17 C16 C15 108.000 1.50 +JM1 C17 C16 H16 126.000 2.30 +JM1 C15 C16 H16 126.000 2.30 +JM1 C16 C15 C14 108.000 1.50 +JM1 C16 C15 H15 126.000 2.30 +JM1 C14 C15 H15 126.000 2.30 +JM1 C15 C14 C13 108.000 1.50 +JM1 C15 C14 H14 126.000 2.30 +JM1 C13 C14 H14 126.000 2.30 +JM1 C17 C13 C14 108.000 1.50 +JM1 C17 C13 H13 126.000 2.30 +JM1 C14 C13 H13 126.000 2.30 +JM1 C31 N22 C23 105.929 1.50 +JM1 N22 C31 C12 129.570 3.00 +JM1 N22 C31 C30 108.793 2.03 +JM1 C12 C31 C30 121.638 1.50 +JM1 C29 C12 N18 121.287 1.50 +JM1 C29 C12 C31 119.410 1.96 +JM1 N18 C12 C31 119.303 1.59 +JM1 C31 C30 C24 107.675 3.00 +JM1 C31 C30 C3 120.121 3.00 +JM1 C24 C30 C3 132.204 3.00 +JM1 C4 C3 C5 107.887 2.09 +JM1 C4 C3 C30 120.445 1.92 +JM1 C5 C3 C30 131.668 1.50 +JM1 C30 C24 C23 107.621 3.00 +JM1 C30 C24 C25 132.543 1.94 +JM1 C23 C24 C25 119.836 1.50 +JM1 N22 C23 C24 109.982 3.00 +JM1 N22 C23 C28 129.280 1.53 +JM1 C24 C23 C28 120.738 1.50 +JM1 C23 C28 C27 117.887 1.50 +JM1 C23 C28 H28 120.889 1.50 +JM1 C27 C28 H28 121.224 1.50 +JM1 C28 C27 C26 121.589 1.50 +JM1 C28 C27 H27 119.147 1.50 +JM1 C26 C27 H27 119.265 1.50 +JM1 C27 C26 C25 120.913 1.50 +JM1 C27 C26 H26 119.430 1.50 +JM1 C25 C26 H26 119.656 1.50 +JM1 C24 C25 C26 119.038 1.50 +JM1 C24 C25 H25 120.443 1.50 +JM1 C26 C25 H25 120.520 1.50 +JM1 C16 RU12 C15 37.72 0.99 +JM1 C16 RU12 C14 62.9 1.23 +JM1 C16 RU12 C13 62.84 1.61 +JM1 C16 RU12 N18 96.28 4.87 +JM1 C16 RU12 C11 146.94 9.48 +JM1 C16 RU12 N22 121.14 10.27 +JM1 C16 RU12 C17 36.95 1.25 +JM1 C15 RU12 C14 38.06 0.59 +JM1 C15 RU12 C13 63.71 1.08 +JM1 C15 RU12 N18 103.21 7.05 +JM1 C15 RU12 C11 111.37 9.42 +JM1 C15 RU12 N22 153.83 5.92 +JM1 C15 RU12 C17 62.84 1.61 +JM1 C14 RU12 C13 38.06 0.59 +JM1 C14 RU12 N18 137.29 11.4 +JM1 C14 RU12 C11 94.07 4.49 +JM1 C14 RU12 N22 137.29 11.4 +JM1 C14 RU12 C17 62.9 1.23 +JM1 C13 RU12 N18 153.83 5.92 +JM1 C13 RU12 C11 111.37 9.42 +JM1 C13 RU12 N22 103.21 7.05 +JM1 C13 RU12 C17 37.72 0.99 +JM1 N18 RU12 C11 90.27 5.9 +JM1 N18 RU12 N22 84.69 8.02 +JM1 N18 RU12 C17 121.14 10.27 +JM1 C11 RU12 N22 90.27 5.9 +JM1 C11 RU12 C17 146.94 9.48 +JM1 N22 RU12 C17 96.28 4.87 loop_ _chem_comp_tor.comp_id @@ -359,132 +358,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JM1 const_sp2_sp2_5 C20 C19 N18 C12 0.000 0.0 1 -JM1 const_sp2_sp2_7 C29 C12 N18 C19 0.000 0.0 1 -JM1 const_33 C15 C16 C17 C13 0.000 0.0 1 -JM1 const_36 H16 C16 C17 H17 0.000 0.0 1 -JM1 const_99 C14 C13 C17 C16 0.000 0.0 1 -JM1 const_102 H13 C13 C17 H17 0.000 0.0 1 -JM1 const_37 C14 C15 C16 C17 0.000 0.0 1 -JM1 const_40 H15 C15 C16 H16 0.000 0.0 1 -JM1 const_41 C13 C14 C15 C16 0.000 0.0 1 -JM1 const_44 H14 C14 C15 H15 0.000 0.0 1 -JM1 const_45 C17 C13 C14 C15 0.000 0.0 1 -JM1 const_48 H13 C13 C14 H14 0.000 0.0 1 -JM1 const_69 C30 C31 N22 C23 0.000 0.0 1 -JM1 const_103 C24 C23 N22 C31 0.000 0.0 1 -JM1 const_sp2_sp2_1 N18 C19 C20 C21 0.000 0.0 1 -JM1 const_sp2_sp2_4 H19 C19 C20 F29 0.000 0.0 1 -JM1 const_87 C19 C20 C21 C29 0.000 0.0 1 -JM1 const_90 F29 C20 C21 H21 0.000 0.0 1 -JM1 const_17 C29 C12 C31 C30 0.000 0.0 1 -JM1 const_20 N18 C12 C31 N22 0.000 0.0 1 -JM1 const_21 C24 C30 C31 N22 0.000 0.0 1 -JM1 const_24 C3 C30 C31 C12 0.000 0.0 1 -JM1 const_25 C4 C3 C30 C31 0.000 0.0 1 -JM1 const_28 C5 C3 C30 C24 0.000 0.0 1 -JM1 const_71 C23 C24 C30 C31 0.000 0.0 1 -JM1 const_74 C25 C24 C30 C3 0.000 0.0 1 -JM1 const_49 N22 C23 C24 C30 0.000 0.0 1 -JM1 const_52 C28 C23 C24 C25 0.000 0.0 1 -JM1 const_105 C23 C24 C25 C26 0.000 0.0 1 -JM1 const_108 C30 C24 C25 H25 0.000 0.0 1 -JM1 const_53 C24 C23 C28 C27 0.000 0.0 1 -JM1 const_56 N22 C23 C28 H28 0.000 0.0 1 -JM1 const_57 C26 C27 C28 C23 0.000 0.0 1 -JM1 const_60 H27 C27 C28 H28 0.000 0.0 1 -JM1 const_61 C25 C26 C27 C28 0.000 0.0 1 -JM1 const_64 H26 C26 C27 H27 0.000 0.0 1 -JM1 const_65 C24 C25 C26 C27 0.000 0.0 1 -JM1 const_68 H25 C25 C26 H26 0.000 0.0 1 -JM1 const_13 C20 C21 C29 C12 0.000 0.0 1 -JM1 const_16 H21 C21 C29 C4 0.000 0.0 1 -JM1 const_sp2_sp2_9 N18 C12 C29 C21 0.000 0.0 1 -JM1 const_12 C31 C12 C29 C4 0.000 0.0 1 -JM1 const_91 C12 C29 C4 C3 0.000 0.0 1 -JM1 const_94 C21 C29 C4 C8 0.000 0.0 1 -JM1 const_29 C5 C3 C4 C8 0.000 0.0 1 -JM1 const_32 C30 C3 C4 C29 0.000 0.0 1 -JM1 sp2_sp2_95 C3 C4 C8 N7 0.000 5.0 1 -JM1 sp2_sp2_98 C29 C4 C8 O9 0.000 5.0 1 -JM1 sp2_sp2_83 C4 C8 N7 C5 0.000 5.0 1 -JM1 sp2_sp2_86 O9 C8 N7 HN7 0.000 5.0 1 -JM1 sp2_sp2_79 C3 C5 N7 C8 0.000 5.0 1 -JM1 sp2_sp2_82 O6 C5 N7 HN7 0.000 5.0 1 -JM1 sp2_sp2_75 C4 C3 C5 N7 0.000 5.0 1 -JM1 sp2_sp2_78 C30 C3 C5 O6 0.000 5.0 1 +JM1 const_0 C20 C19 N18 C12 0.000 0.0 1 +JM1 const_1 C29 C12 N18 C19 0.000 0.0 1 +JM1 const_2 C15 C16 C17 C13 0.000 0.0 1 +JM1 const_3 C14 C13 C17 C16 0.000 0.0 1 +JM1 const_4 C14 C15 C16 C17 0.000 0.0 1 +JM1 const_5 C13 C14 C15 C16 0.000 0.0 1 +JM1 const_6 C17 C13 C14 C15 0.000 0.0 1 +JM1 const_7 C12 C31 N22 C23 180.000 0.0 1 +JM1 const_8 C24 C23 N22 C31 0.000 0.0 1 +JM1 const_9 N18 C19 C20 F29 180.000 0.0 1 +JM1 const_10 F29 C20 C21 C29 180.000 0.0 1 +JM1 const_11 C29 C12 C31 N22 180.000 0.0 1 +JM1 const_12 C24 C30 C31 N22 0.000 0.0 1 +JM1 const_13 C4 C3 C30 C31 0.000 0.0 1 +JM1 const_14 C23 C24 C30 C31 0.000 0.0 1 +JM1 const_15 N22 C23 C24 C30 0.000 0.0 1 +JM1 const_16 C30 C24 C25 C26 180.000 0.0 1 +JM1 const_17 N22 C23 C28 C27 180.000 0.0 1 +JM1 const_18 C26 C27 C28 C23 0.000 0.0 1 +JM1 const_19 C25 C26 C27 C28 0.000 0.0 1 +JM1 const_20 C24 C25 C26 C27 0.000 0.0 1 +JM1 const_21 C20 C21 C29 C12 0.000 0.0 1 +JM1 const_22 N18 C12 C29 C21 0.000 0.0 1 +JM1 const_23 C21 C29 C4 C3 180.000 0.0 1 +JM1 const_24 C5 C3 C4 C29 180.000 0.0 1 +JM1 sp2_sp2_1 C29 C4 C8 O9 0.000 5.0 1 +JM1 sp2_sp2_2 O9 C8 N7 C5 180.000 5.0 1 +JM1 sp2_sp2_3 O6 C5 N7 C8 180.000 5.0 1 +JM1 sp2_sp2_4 C4 C3 C5 O6 180.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JM1 plan-1 C12 0.020 -JM1 plan-1 C19 0.020 -JM1 plan-1 C20 0.020 -JM1 plan-1 C21 0.020 -JM1 plan-1 C29 0.020 -JM1 plan-1 C31 0.020 -JM1 plan-1 C4 0.020 -JM1 plan-1 F29 0.020 -JM1 plan-1 H19 0.020 -JM1 plan-1 H21 0.020 -JM1 plan-1 N18 0.020 -JM1 plan-2 C13 0.020 -JM1 plan-2 C14 0.020 -JM1 plan-2 C15 0.020 -JM1 plan-2 C16 0.020 -JM1 plan-2 C17 0.020 -JM1 plan-2 H13 0.020 -JM1 plan-2 H14 0.020 -JM1 plan-2 H15 0.020 -JM1 plan-2 H16 0.020 -JM1 plan-2 H17 0.020 -JM1 plan-3 C12 0.020 -JM1 plan-3 C23 0.020 -JM1 plan-3 C24 0.020 -JM1 plan-3 C25 0.020 -JM1 plan-3 C28 0.020 -JM1 plan-3 C3 0.020 -JM1 plan-3 C30 0.020 -JM1 plan-3 C31 0.020 -JM1 plan-3 N22 0.020 -JM1 plan-4 C12 0.020 -JM1 plan-4 C21 0.020 -JM1 plan-4 C24 0.020 -JM1 plan-4 C29 0.020 -JM1 plan-4 C3 0.020 -JM1 plan-4 C30 0.020 -JM1 plan-4 C31 0.020 -JM1 plan-4 C4 0.020 -JM1 plan-4 C5 0.020 -JM1 plan-4 C8 0.020 -JM1 plan-4 N18 0.020 -JM1 plan-4 N22 0.020 -JM1 plan-5 C23 0.020 -JM1 plan-5 C24 0.020 -JM1 plan-5 C25 0.020 -JM1 plan-5 C26 0.020 -JM1 plan-5 C27 0.020 -JM1 plan-5 C28 0.020 -JM1 plan-5 C30 0.020 -JM1 plan-5 H25 0.020 -JM1 plan-5 H26 0.020 -JM1 plan-5 H27 0.020 -JM1 plan-5 H28 0.020 -JM1 plan-5 N22 0.020 -JM1 plan-6 C4 0.020 -JM1 plan-6 C8 0.020 -JM1 plan-6 N7 0.020 -JM1 plan-6 O9 0.020 -JM1 plan-7 C5 0.020 -JM1 plan-7 C8 0.020 -JM1 plan-7 HN7 0.020 -JM1 plan-7 N7 0.020 -JM1 plan-8 C3 0.020 -JM1 plan-8 C5 0.020 -JM1 plan-8 N7 0.020 -JM1 plan-8 O6 0.020 +JM1 plan-9 RU12 0.060 +JM1 plan-9 N18 0.060 +JM1 plan-9 C19 0.060 +JM1 plan-9 C12 0.060 +JM1 plan-10 RU12 0.060 +JM1 plan-10 N22 0.060 +JM1 plan-10 C31 0.060 +JM1 plan-10 C23 0.060 +JM1 plan-1 C12 0.020 +JM1 plan-1 C19 0.020 +JM1 plan-1 C20 0.020 +JM1 plan-1 C21 0.020 +JM1 plan-1 C29 0.020 +JM1 plan-1 C31 0.020 +JM1 plan-1 C4 0.020 +JM1 plan-1 F29 0.020 +JM1 plan-1 H19 0.020 +JM1 plan-1 H21 0.020 +JM1 plan-1 N18 0.020 +JM1 plan-2 C13 0.020 +JM1 plan-2 C14 0.020 +JM1 plan-2 C15 0.020 +JM1 plan-2 C16 0.020 +JM1 plan-2 C17 0.020 +JM1 plan-2 H13 0.020 +JM1 plan-2 H14 0.020 +JM1 plan-2 H15 0.020 +JM1 plan-2 H16 0.020 +JM1 plan-2 H17 0.020 +JM1 plan-3 C12 0.020 +JM1 plan-3 C23 0.020 +JM1 plan-3 C24 0.020 +JM1 plan-3 C25 0.020 +JM1 plan-3 C28 0.020 +JM1 plan-3 C3 0.020 +JM1 plan-3 C30 0.020 +JM1 plan-3 C31 0.020 +JM1 plan-3 N22 0.020 +JM1 plan-4 C12 0.020 +JM1 plan-4 C21 0.020 +JM1 plan-4 C24 0.020 +JM1 plan-4 C29 0.020 +JM1 plan-4 C3 0.020 +JM1 plan-4 C30 0.020 +JM1 plan-4 C31 0.020 +JM1 plan-4 C4 0.020 +JM1 plan-4 C5 0.020 +JM1 plan-4 C8 0.020 +JM1 plan-4 N18 0.020 +JM1 plan-4 N22 0.020 +JM1 plan-5 C23 0.020 +JM1 plan-5 C24 0.020 +JM1 plan-5 C25 0.020 +JM1 plan-5 C26 0.020 +JM1 plan-5 C27 0.020 +JM1 plan-5 C28 0.020 +JM1 plan-5 C30 0.020 +JM1 plan-5 H25 0.020 +JM1 plan-5 H26 0.020 +JM1 plan-5 H27 0.020 +JM1 plan-5 H28 0.020 +JM1 plan-5 N22 0.020 +JM1 plan-6 C4 0.020 +JM1 plan-6 C8 0.020 +JM1 plan-6 N7 0.020 +JM1 plan-6 O9 0.020 +JM1 plan-7 C5 0.020 +JM1 plan-7 C8 0.020 +JM1 plan-7 HN7 0.020 +JM1 plan-7 N7 0.020 +JM1 plan-8 C3 0.020 +JM1 plan-8 C5 0.020 +JM1 plan-8 N7 0.020 +JM1 plan-8 O6 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -530,14 +512,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JM1 acedrg 290 "dictionary generator" -JM1 acedrg_database 12 "data source" -JM1 rdkit 2019.09.1 "Chemoinformatics tool" -JM1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JM1 servalcat 0.4.62 'optimization tool' +JM1 acedrg 311 'dictionary generator' +JM1 'acedrg_database' 12 'data source' +JM1 rdkit 2019.09.1 'Chemoinformatics tool' +JM1 servalcat 0.4.93 'optimization tool' +JM1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JQJ.cif b/j/JQJ.cif new file mode 100644 index 0000000000..ebde32536a --- /dev/null +++ b/j/JQJ.cif @@ -0,0 +1,415 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JQJ JQJ "Polyoxidovanadate complex" NON-POLYMER 54 0 . + +data_comp_JQJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JQJ O11 O11 O O -1 -7.761 9.609 14.675 +JQJ O13 O13 O O -1 -3.261 6.391 9.095 +JQJ O16 O16 O O -2.00 -6.535 10.189 7.033 +JQJ O17 O17 O O -2.00 -8.778 11.511 7.316 +JQJ O1 O1 O O -2.00 -7.414 10.624 11.942 +JQJ O2 O2 O O -1 -4.605 10.529 12.003 +JQJ O3 O3 O O -2.00 -8.316 11.891 9.862 +JQJ O4 O4 O O -1 -6.394 12.763 8.063 +JQJ V1 V1 V V 0.00 -5.488 6.911 11.807 +JQJ V2 V2 V V 0.00 -7.397 8.185 13.963 +JQJ V3 V3 V V 0.00 -4.822 6.784 9.106 +JQJ V4 V4 V V 0.00 -5.819 9.664 11.396 +JQJ V5 V5 V V 0.00 -7.195 11.402 8.377 +JQJ V6 V6 V V 0.00 -9.920 11.807 8.813 +JQJ V7 V7 V V 0.00 -8.655 5.899 12.170 +JQJ V8 V8 V V 0.00 -9.163 11.310 11.475 +JQJ V9 V9 V V 0.00 -10.399 8.094 12.335 +JQJ V10 V10 V V 0.00 -6.460 5.970 16.594 +JQJ O5 O5 O O -2.00 -6.220 8.398 12.833 +JQJ O6 O6 O O -2.00 -4.944 8.196 10.459 +JQJ O7 O7 O O -2.00 -6.800 5.818 12.612 +JQJ O8 O8 O O -2.00 -5.568 5.617 10.422 +JQJ O9 O9 O O -1 -4.128 6.547 12.587 +JQJ O10 O10 O O -2.00 -6.884 7.169 15.142 +JQJ O12 O12 O O -2.00 -8.725 7.571 13.211 +JQJ O14 O14 O O -2.00 -4.955 8.177 7.729 +JQJ O15 O15 O O -2.00 -6.088 10.456 9.648 +JQJ O18 O18 O O -2.00 -10.814 11.243 10.433 +JQJ O19 O19 O O -1 -10.369 13.344 8.648 +JQJ O21 O21 O O -2.00 -9.934 9.946 12.664 +JQJ O22 O22 O O -1 -9.295 12.666 12.333 +JQJ O23 O23 O O -1 -9.288 4.775 13.134 +JQJ O24 O24 O O -1 -11.488 7.701 13.453 +JQJ O25 O25 O O -1 -7.857 5.235 16.909 +JQJ O26 O26 O O -1 -5.631 4.837 15.269 +JQJ O27 O27 O O -1 -5.232 5.192 17.864 +JQJ O28 O28 O O -1 -6.486 7.524 17.738 +JQJ O29 O29 O O -2.00 -8.398 6.220 5.422 +JQJ O30 O30 O O -2.00 -8.196 4.944 7.796 +JQJ O31 O31 O O -2.00 -5.818 6.800 5.643 +JQJ O32 O32 O O -2.00 -5.617 5.568 7.833 +JQJ O33 O33 O O -1 -6.547 4.128 5.668 +JQJ O34 O34 O O -2.00 -7.169 6.884 3.113 +JQJ O35 O35 O O -1 -9.609 7.761 3.580 +JQJ O36 O36 O O -2.00 -7.571 8.725 5.044 +JQJ O37 O37 O O -1 -6.391 3.261 9.160 +JQJ O38 O38 O O -2.00 -8.177 4.955 10.526 +JQJ O39 O39 O O -2.00 -10.624 7.414 6.313 +JQJ O40 O40 O O -2.00 -10.456 6.088 8.607 +JQJ O41 O41 O O -1 -10.529 4.605 6.252 +JQJ O42 O42 O O -2.00 -10.189 6.535 11.222 +JQJ O43 O43 O O -2.00 -11.511 8.778 10.939 +JQJ O44 O44 O O -2.00 -11.891 8.316 8.393 +JQJ O45 O45 O O -1 -12.763 6.394 10.192 +JQJ O46 O46 O O -2.00 -11.243 10.814 7.822 +JQJ O47 O47 O O -1 -13.344 10.369 9.607 +JQJ O48 O48 O O -2.00 -9.946 9.934 5.591 +JQJ O49 O49 O O -1 -12.666 9.295 5.922 +JQJ O50 O50 O O -1 -4.775 9.288 5.121 +JQJ O51 O51 O O -1 -7.701 11.488 4.802 +JQJ O52 O52 O O -1 -5.235 7.857 1.346 +JQJ O53 O53 O O -1 -4.837 5.631 2.986 +JQJ O54 O54 O O -1 -5.192 5.232 0.391 +JQJ O55 O55 O O -1 -7.524 6.486 0.517 +JQJ V11 V11 V V 0.00 -6.911 5.488 6.448 +JQJ V12 V12 V V 0.00 -5.970 6.460 1.661 +JQJ V13 V13 V V 0.00 -8.185 7.397 4.292 +JQJ V14 V14 V V 0.00 -6.784 4.822 9.149 +JQJ V15 V15 V V 0.00 -9.664 5.819 6.859 +JQJ V16 V16 V V 0.00 -11.402 7.195 9.878 +JQJ V17 V17 V V 0.00 -11.807 9.920 9.442 +JQJ V18 V18 V V 0.00 -5.899 8.655 6.085 +JQJ V19 V19 V V 0.00 -11.310 9.163 6.780 +JQJ V20 V20 V V 0.00 -8.094 10.399 5.920 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JQJ O11 V2 SING 1.63 0.04 1.63 0.04 +JQJ O13 V3 SING 1.61 0.03 1.61 0.03 +JQJ O16 V5 SING 1.93 0.06 1.93 0.06 +JQJ O16 V18 SING 1.93 0.06 1.93 0.06 +JQJ O16 V20 SING 1.93 0.06 1.93 0.06 +JQJ O17 V5 SING 1.93 0.06 1.93 0.06 +JQJ O17 V6 SING 1.93 0.06 1.93 0.06 +JQJ O17 V20 SING 1.93 0.06 1.93 0.06 +JQJ O1 V4 SING 1.93 0.06 1.93 0.06 +JQJ O1 V8 SING 1.93 0.06 1.93 0.06 +JQJ O2 V4 SING 1.61 0.03 1.61 0.03 +JQJ O3 V5 SING 1.93 0.06 1.93 0.06 +JQJ O3 V6 SING 1.93 0.06 1.93 0.06 +JQJ O3 V8 SING 1.93 0.06 1.93 0.06 +JQJ O4 V5 SING 1.61 0.03 1.61 0.03 +JQJ V1 O5 SING 1.93 0.06 1.93 0.06 +JQJ V1 O6 SING 1.93 0.06 1.93 0.06 +JQJ V1 O7 SING 1.93 0.06 1.93 0.06 +JQJ V1 O8 SING 1.93 0.06 1.93 0.06 +JQJ V1 O9 SING 1.61 0.03 1.61 0.03 +JQJ V2 O5 SING 1.63 0.04 1.63 0.04 +JQJ V2 O10 SING 1.63 0.04 1.63 0.04 +JQJ V2 O12 SING 1.63 0.04 1.63 0.04 +JQJ V3 O6 SING 1.93 0.06 1.93 0.06 +JQJ V3 O8 SING 1.93 0.06 1.93 0.06 +JQJ V3 O14 SING 1.93 0.06 1.93 0.06 +JQJ V3 O32 SING 1.93 0.06 1.93 0.06 +JQJ V4 O5 SING 1.93 0.06 1.93 0.06 +JQJ V4 O6 SING 1.93 0.06 1.93 0.06 +JQJ V4 O15 SING 1.93 0.06 1.93 0.06 +JQJ V5 O15 SING 1.93 0.06 1.93 0.06 +JQJ V6 O18 SING 1.93 0.06 1.93 0.06 +JQJ V6 O19 SING 1.61 0.03 1.61 0.03 +JQJ V6 O46 SING 1.93 0.06 1.93 0.06 +JQJ V7 O7 SING 1.93 0.06 1.93 0.06 +JQJ V7 O12 SING 1.93 0.06 1.93 0.06 +JQJ V7 O23 SING 1.61 0.03 1.61 0.03 +JQJ V7 O38 SING 1.93 0.06 1.93 0.06 +JQJ V7 O42 SING 1.93 0.06 1.93 0.06 +JQJ V8 O18 SING 1.93 0.06 1.93 0.06 +JQJ V8 O21 SING 1.93 0.06 1.93 0.06 +JQJ V8 O22 SING 1.61 0.03 1.61 0.03 +JQJ V9 O12 SING 1.93 0.06 1.93 0.06 +JQJ V9 O21 SING 1.93 0.06 1.93 0.06 +JQJ V9 O24 SING 1.61 0.03 1.61 0.03 +JQJ V9 O42 SING 1.93 0.06 1.93 0.06 +JQJ V9 O43 SING 1.93 0.06 1.93 0.06 +JQJ V10 O10 SING 1.93 0.06 1.93 0.06 +JQJ V10 O25 SING 1.61 0.03 1.61 0.03 +JQJ V10 O26 SING 1.93 0.06 1.93 0.06 +JQJ V10 O27 SING 1.93 0.06 1.93 0.06 +JQJ V10 O28 SING 1.93 0.06 1.93 0.06 +JQJ O8 V14 SING 1.93 0.06 1.93 0.06 +JQJ O14 V18 SING 1.93 0.06 1.93 0.06 +JQJ O18 V17 SING 1.93 0.06 1.93 0.06 +JQJ O29 V11 SING 1.93 0.06 1.93 0.06 +JQJ O29 V13 SING 1.63 0.04 1.63 0.04 +JQJ O29 V15 SING 1.93 0.06 1.93 0.06 +JQJ O30 V11 SING 1.93 0.06 1.93 0.06 +JQJ O30 V14 SING 1.93 0.06 1.93 0.06 +JQJ O30 V15 SING 1.93 0.06 1.93 0.06 +JQJ O31 V11 SING 1.93 0.06 1.93 0.06 +JQJ O31 V18 SING 1.93 0.06 1.93 0.06 +JQJ O32 V11 SING 1.93 0.06 1.93 0.06 +JQJ O32 V14 SING 1.93 0.06 1.93 0.06 +JQJ O33 V11 SING 1.61 0.03 1.61 0.03 +JQJ O34 V12 SING 1.93 0.06 1.93 0.06 +JQJ O34 V13 SING 1.63 0.04 1.63 0.04 +JQJ O35 V13 SING 1.63 0.04 1.63 0.04 +JQJ O36 V13 SING 1.63 0.04 1.63 0.04 +JQJ O36 V18 SING 1.93 0.06 1.93 0.06 +JQJ O36 V20 SING 1.93 0.06 1.93 0.06 +JQJ O37 V14 SING 1.61 0.03 1.61 0.03 +JQJ O38 V14 SING 1.93 0.06 1.93 0.06 +JQJ O39 V15 SING 1.93 0.06 1.93 0.06 +JQJ O39 V19 SING 1.93 0.06 1.93 0.06 +JQJ O40 V15 SING 1.93 0.06 1.93 0.06 +JQJ O40 V16 SING 1.93 0.06 1.93 0.06 +JQJ O41 V15 SING 1.61 0.03 1.61 0.03 +JQJ O42 V16 SING 1.93 0.06 1.93 0.06 +JQJ O43 V16 SING 1.93 0.06 1.93 0.06 +JQJ O43 V17 SING 1.93 0.06 1.93 0.06 +JQJ O44 V16 SING 1.93 0.06 1.93 0.06 +JQJ O44 V17 SING 1.93 0.06 1.93 0.06 +JQJ O44 V19 SING 1.93 0.06 1.93 0.06 +JQJ O45 V16 SING 1.61 0.03 1.61 0.03 +JQJ O46 V17 SING 1.93 0.06 1.93 0.06 +JQJ O46 V19 SING 1.93 0.06 1.93 0.06 +JQJ O47 V17 SING 1.61 0.03 1.61 0.03 +JQJ O48 V19 SING 1.93 0.06 1.93 0.06 +JQJ O48 V20 SING 1.93 0.06 1.93 0.06 +JQJ O49 V19 SING 1.61 0.03 1.61 0.03 +JQJ O50 V18 SING 1.61 0.03 1.61 0.03 +JQJ O51 V20 SING 1.61 0.03 1.61 0.03 +JQJ O52 V12 SING 1.61 0.03 1.61 0.03 +JQJ O53 V12 SING 1.93 0.06 1.93 0.06 +JQJ O54 V12 SING 1.93 0.06 1.93 0.06 +JQJ O55 V12 SING 1.93 0.06 1.93 0.06 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JQJ acedrg 311 'dictionary generator' +JQJ 'acedrg_database' 12 'data source' +JQJ rdkit 2019.09.1 'Chemoinformatics tool' +JQJ metalCoord 0.1.63 'metal coordination analysis' +JQJ servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JQJ O5 V1 O6 86.69 2.95 +JQJ O5 V1 O7 86.69 2.95 +JQJ O5 V1 O8 152.13 5.66 +JQJ O5 V1 O9 103.81 3.11 +JQJ O6 V1 O7 152.13 5.66 +JQJ O6 V1 O8 86.69 2.95 +JQJ O6 V1 O9 103.81 3.11 +JQJ O7 V1 O8 86.69 2.95 +JQJ O7 V1 O9 103.81 3.11 +JQJ O8 V1 O9 103.81 3.11 +JQJ O10 V10 O25 103.81 3.11 +JQJ O10 V10 O26 86.69 2.95 +JQJ O10 V10 O27 152.13 5.66 +JQJ O10 V10 O28 86.69 2.95 +JQJ O25 V10 O26 103.81 3.11 +JQJ O25 V10 O27 103.81 3.11 +JQJ O25 V10 O28 103.81 3.11 +JQJ O26 V10 O27 86.69 2.95 +JQJ O26 V10 O28 152.13 5.66 +JQJ O27 V10 O28 86.69 2.95 +JQJ O29 V11 O30 86.69 2.95 +JQJ O29 V11 O31 86.69 2.95 +JQJ O29 V11 O32 152.13 5.66 +JQJ O29 V11 O33 103.81 3.11 +JQJ O30 V11 O31 152.13 5.66 +JQJ O30 V11 O32 86.69 2.95 +JQJ O30 V11 O33 103.81 3.11 +JQJ O31 V11 O32 86.69 2.95 +JQJ O31 V11 O33 103.81 3.11 +JQJ O32 V11 O33 103.81 3.11 +JQJ O34 V12 O52 103.81 3.11 +JQJ O34 V12 O53 86.69 2.95 +JQJ O34 V12 O54 152.13 5.66 +JQJ O34 V12 O55 86.69 2.95 +JQJ O52 V12 O53 103.81 3.11 +JQJ O52 V12 O54 103.81 3.11 +JQJ O52 V12 O55 103.81 3.11 +JQJ O53 V12 O54 86.69 2.95 +JQJ O53 V12 O55 152.13 5.66 +JQJ O54 V12 O55 86.69 2.95 +JQJ O29 V13 O34 109.44 2.65 +JQJ O29 V13 O35 109.44 2.65 +JQJ O29 V13 O36 109.44 2.65 +JQJ O34 V13 O35 109.44 2.65 +JQJ O34 V13 O36 109.44 2.65 +JQJ O35 V13 O36 109.44 2.65 +JQJ O8 V14 O30 152.13 5.66 +JQJ O8 V14 O32 86.69 2.95 +JQJ O8 V14 O37 103.81 3.11 +JQJ O8 V14 O38 86.69 2.95 +JQJ O30 V14 O32 86.69 2.95 +JQJ O30 V14 O37 103.81 3.11 +JQJ O30 V14 O38 86.69 2.95 +JQJ O32 V14 O37 103.81 3.11 +JQJ O32 V14 O38 152.13 5.66 +JQJ O37 V14 O38 103.81 3.11 +JQJ O29 V15 O30 86.69 2.95 +JQJ O29 V15 O39 86.69 2.95 +JQJ O29 V15 O40 152.13 5.66 +JQJ O29 V15 O41 103.81 3.11 +JQJ O30 V15 O39 152.13 5.66 +JQJ O30 V15 O40 86.69 2.95 +JQJ O30 V15 O41 103.81 3.11 +JQJ O39 V15 O40 86.69 2.95 +JQJ O39 V15 O41 103.81 3.11 +JQJ O40 V15 O41 103.81 3.11 +JQJ O40 V16 O42 86.69 2.95 +JQJ O40 V16 O43 152.13 5.66 +JQJ O40 V16 O44 86.69 2.95 +JQJ O40 V16 O45 103.81 3.11 +JQJ O42 V16 O43 86.69 2.95 +JQJ O42 V16 O44 152.13 5.66 +JQJ O42 V16 O45 103.81 3.11 +JQJ O43 V16 O44 86.69 2.95 +JQJ O43 V16 O45 103.81 3.11 +JQJ O44 V16 O45 103.81 3.11 +JQJ O18 V17 O43 86.69 2.95 +JQJ O18 V17 O44 152.13 5.66 +JQJ O18 V17 O46 86.69 2.95 +JQJ O18 V17 O47 103.81 3.11 +JQJ O43 V17 O44 86.69 2.95 +JQJ O43 V17 O46 152.13 5.66 +JQJ O43 V17 O47 103.81 3.11 +JQJ O44 V17 O46 86.69 2.95 +JQJ O44 V17 O47 103.81 3.11 +JQJ O46 V17 O47 103.81 3.11 +JQJ O16 V18 O14 86.69 2.95 +JQJ O16 V18 O31 152.13 5.66 +JQJ O16 V18 O36 86.69 2.95 +JQJ O16 V18 O50 103.81 3.11 +JQJ O14 V18 O31 86.69 2.95 +JQJ O14 V18 O36 152.13 5.66 +JQJ O14 V18 O50 103.81 3.11 +JQJ O31 V18 O36 86.69 2.95 +JQJ O31 V18 O50 103.81 3.11 +JQJ O36 V18 O50 103.81 3.11 +JQJ O39 V19 O44 86.69 2.95 +JQJ O39 V19 O46 152.13 5.66 +JQJ O39 V19 O48 86.69 2.95 +JQJ O39 V19 O49 103.81 3.11 +JQJ O44 V19 O46 86.69 2.95 +JQJ O44 V19 O48 152.13 5.66 +JQJ O44 V19 O49 103.81 3.11 +JQJ O46 V19 O48 86.69 2.95 +JQJ O46 V19 O49 103.81 3.11 +JQJ O48 V19 O49 103.81 3.11 +JQJ O11 V2 O5 109.44 2.65 +JQJ O11 V2 O10 109.44 2.65 +JQJ O11 V2 O12 109.44 2.65 +JQJ O5 V2 O10 109.44 2.65 +JQJ O5 V2 O12 109.44 2.65 +JQJ O10 V2 O12 109.44 2.65 +JQJ O16 V20 O17 86.69 2.95 +JQJ O16 V20 O36 86.69 2.95 +JQJ O16 V20 O48 152.13 5.66 +JQJ O16 V20 O51 103.81 3.11 +JQJ O17 V20 O36 152.13 5.66 +JQJ O17 V20 O48 86.69 2.95 +JQJ O17 V20 O51 103.81 3.11 +JQJ O36 V20 O48 86.69 2.95 +JQJ O36 V20 O51 103.81 3.11 +JQJ O48 V20 O51 103.81 3.11 +JQJ O13 V3 O6 103.81 3.11 +JQJ O13 V3 O8 103.81 3.11 +JQJ O13 V3 O14 103.81 3.11 +JQJ O13 V3 O32 103.81 3.11 +JQJ O6 V3 O8 86.69 2.95 +JQJ O6 V3 O14 86.69 2.95 +JQJ O6 V3 O32 152.13 5.66 +JQJ O8 V3 O14 152.13 5.66 +JQJ O8 V3 O32 86.69 2.95 +JQJ O14 V3 O32 86.69 2.95 +JQJ O1 V4 O2 103.81 3.11 +JQJ O1 V4 O5 86.69 2.95 +JQJ O1 V4 O6 152.13 5.66 +JQJ O1 V4 O15 86.69 2.95 +JQJ O2 V4 O5 103.81 3.11 +JQJ O2 V4 O6 103.81 3.11 +JQJ O2 V4 O15 103.81 3.11 +JQJ O5 V4 O6 86.69 2.95 +JQJ O5 V4 O15 152.13 5.66 +JQJ O6 V4 O15 86.69 2.95 +JQJ O16 V5 O17 86.69 2.95 +JQJ O16 V5 O3 152.13 5.66 +JQJ O16 V5 O4 103.81 3.11 +JQJ O16 V5 O15 86.69 2.95 +JQJ O17 V5 O3 86.69 2.95 +JQJ O17 V5 O4 103.81 3.11 +JQJ O17 V5 O15 152.13 5.66 +JQJ O3 V5 O4 103.81 3.11 +JQJ O3 V5 O15 86.69 2.95 +JQJ O4 V5 O15 103.81 3.11 +JQJ O17 V6 O3 86.69 2.95 +JQJ O17 V6 O18 152.13 5.66 +JQJ O17 V6 O19 103.81 3.11 +JQJ O17 V6 O46 86.69 2.95 +JQJ O3 V6 O18 86.69 2.95 +JQJ O3 V6 O19 103.81 3.11 +JQJ O3 V6 O46 152.13 5.66 +JQJ O18 V6 O19 103.81 3.11 +JQJ O18 V6 O46 86.69 2.95 +JQJ O19 V6 O46 103.81 3.11 +JQJ O7 V7 O12 86.69 2.95 +JQJ O7 V7 O23 103.81 3.11 +JQJ O7 V7 O38 86.69 2.95 +JQJ O7 V7 O42 152.13 5.66 +JQJ O12 V7 O23 103.81 3.11 +JQJ O12 V7 O38 152.13 5.66 +JQJ O12 V7 O42 86.69 2.95 +JQJ O23 V7 O38 103.81 3.11 +JQJ O23 V7 O42 103.81 3.11 +JQJ O38 V7 O42 86.69 2.95 +JQJ O1 V8 O3 86.69 2.95 +JQJ O1 V8 O18 152.13 5.66 +JQJ O1 V8 O21 86.69 2.95 +JQJ O1 V8 O22 103.81 3.11 +JQJ O3 V8 O18 86.69 2.95 +JQJ O3 V8 O21 152.13 5.66 +JQJ O3 V8 O22 103.81 3.11 +JQJ O18 V8 O21 86.69 2.95 +JQJ O18 V8 O22 103.81 3.11 +JQJ O21 V8 O22 103.81 3.11 +JQJ O12 V9 O21 86.69 2.95 +JQJ O12 V9 O24 103.81 3.11 +JQJ O12 V9 O42 86.69 2.95 +JQJ O12 V9 O43 152.13 5.66 +JQJ O21 V9 O24 103.81 3.11 +JQJ O21 V9 O42 152.13 5.66 +JQJ O21 V9 O43 86.69 2.95 +JQJ O24 V9 O42 103.81 3.11 +JQJ O24 V9 O43 103.81 3.11 +JQJ O42 V9 O43 86.69 2.95 diff --git a/j/JR3.cif b/j/JR3.cif index 1f8bb3a9e2..9443755d4c 100644 --- a/j/JR3.cif +++ b/j/JR3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level JR3 JR3 . NON-POLYMER 63 35 . data_comp_JR3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,70 +20,70 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JR3 IR1 IR1 IR IR 3.00 19.508 8.758 11.617 -JR3 O1 O1 O O 0 15.487 1.029 18.488 -JR3 C13 C13 C CR5 -1 21.265 8.255 12.783 -JR3 C14 C14 C CR5 0 21.457 9.529 12.162 -JR3 C21 C21 C CH3 0 22.535 9.894 11.175 -JR3 C15 C15 C CR5 0 20.448 10.418 12.643 -JR3 C20 C20 C CH3 0 20.322 11.859 12.226 -JR3 C16 C16 C CR5 0 19.624 9.691 13.561 -JR3 C19 C19 C CH3 0 18.442 10.179 14.355 -JR3 C22 C22 C CH3 0 22.117 7.034 12.557 -JR3 C17 C17 C CR5 0 20.130 8.358 13.650 -JR3 C18 C18 C CH3 0 19.530 7.300 14.537 -JR3 CL1 CL1 CL CL -1 20.059 8.904 9.269 -JR3 N1 N1 N NRD6 0 17.611 9.531 10.974 -JR3 C1 C1 C CR16 0 16.908 10.655 11.200 -JR3 C2 C2 C CR16 0 15.565 10.813 10.902 -JR3 C5 C5 C CR6 0 16.951 8.511 10.395 -JR3 O5 O5 O OH1 0 13.560 9.867 9.989 -JR3 C3 C3 C CR6 0 14.886 9.724 10.297 -JR3 C4 C4 C CR16 0 15.608 8.546 10.041 -JR3 S1 S1 S S3 0 15.125 0.567 17.189 -JR3 N4 N4 N NH1 0 18.085 3.950 13.243 -JR3 C10 C10 C CR6 0 15.981 1.578 16.015 -JR3 O2 O2 O O 0 13.747 0.554 16.823 -JR3 C11 C11 C CR16 0 15.343 2.670 15.447 -JR3 C12 C12 C CR16 0 16.008 3.463 14.537 -JR3 C9 C9 C CR16 0 17.293 1.293 15.670 -JR3 C8 C8 C CR16 0 17.958 2.091 14.763 -JR3 C23 C23 C CH2 0 18.783 5.468 11.439 -JR3 C24 C24 C C 0 17.683 4.842 12.274 -JR3 O4 O4 O O 0 16.514 5.138 12.041 -JR3 N3 N3 N N32 0 15.648 -0.943 17.064 -JR3 C7 C7 C CR6 0 17.320 3.174 14.160 -JR3 N2 N2 N N -1 18.559 6.889 11.121 -JR3 C6 C6 C C 0 17.752 7.264 10.126 -JR3 O3 O3 O O 0 17.667 6.697 9.032 -JR3 H1 H1 H H 0 22.183 10.500 10.505 -JR3 H2 H2 H H 0 22.864 9.098 10.728 -JR3 H3 H3 H H 0 23.270 10.324 11.642 -JR3 H4 H4 H H 0 19.471 12.221 12.519 -JR3 H5 H5 H H 0 20.371 11.928 11.259 -JR3 H6 H6 H H 0 21.042 12.376 12.622 -JR3 H7 H7 H H 0 17.685 9.585 14.219 -JR3 H8 H8 H H 0 18.192 11.072 14.074 -JR3 H9 H9 H H 0 18.669 10.196 15.299 -JR3 H10 H10 H H 0 22.098 6.464 13.343 -JR3 H11 H11 H H 0 23.036 7.295 12.388 -JR3 H12 H12 H H 0 21.778 6.538 11.794 -JR3 H13 H13 H H 0 19.480 7.625 15.451 -JR3 H14 H14 H H 0 20.072 6.497 14.521 -JR3 H15 H15 H H 0 18.636 7.084 14.225 -JR3 H16 H16 H H 0 17.357 11.380 11.610 -JR3 H17 H17 H H 0 15.105 11.613 11.084 -JR3 H18 H18 H H 0 13.223 9.164 9.626 -JR3 H19 H19 H H 0 15.189 7.802 9.638 -JR3 H20 H20 H H 0 18.950 3.783 13.273 -JR3 H21 H21 H H 0 14.457 2.869 15.678 -JR3 H22 H22 H H 0 15.564 4.195 14.157 -JR3 H23 H23 H H 0 17.732 0.559 16.052 -JR3 H24 H24 H H 0 18.844 1.882 14.526 -JR3 H25 H25 H H 0 18.867 4.962 10.601 -JR3 H26 H26 H H 0 19.632 5.392 11.921 -JR3 H27 H27 H H 0 16.475 -1.048 17.274 -JR3 H28 H28 H H 0 15.098 -1.522 17.383 +JR3 IR1 IR1 IR IR 3.00 19.429 8.763 11.728 +JR3 O1 O1 O O 0 15.768 0.209 18.430 +JR3 C13 C13 C CR5 -1 21.094 8.291 13.038 +JR3 C14 C14 C CR5 0 21.451 9.397 12.208 +JR3 C21 C21 C CH3 0 22.600 9.442 11.237 +JR3 C15 C15 C CR5 0 20.545 10.468 12.472 +JR3 C20 C20 C CH3 0 20.638 11.805 11.787 +JR3 C16 C16 C CR5 0 19.616 10.023 13.468 +JR3 C19 C19 C CH3 0 18.477 10.797 14.076 +JR3 C22 C22 C CH3 0 21.856 6.993 13.045 +JR3 C17 C17 C CR5 0 19.957 8.679 13.822 +JR3 C18 C18 C CH3 0 19.218 7.863 14.848 +JR3 CL1 CL1 CL CL -1 20.008 8.379 9.419 +JR3 N1 N1 N NRD6 1 17.602 9.546 10.885 +JR3 C1 C1 C CR16 0 17.303 10.837 10.654 +JR3 C2 C2 C CR16 0 16.254 11.272 9.863 +JR3 C5 C5 C CR6 0 16.806 8.630 10.305 +JR3 O5 O5 O OH1 0 14.385 10.704 8.473 +JR3 C3 C3 C CR6 0 15.428 10.291 9.258 +JR3 C4 C4 C CR16 0 15.719 8.937 9.493 +JR3 S1 S1 S S3 0 15.241 -0.023 17.126 +JR3 N4 N4 N NH1 0 17.924 3.895 13.491 +JR3 C10 C10 C CR6 0 15.997 1.154 16.041 +JR3 O2 O2 O O 0 13.829 0.034 16.934 +JR3 C11 C11 C CR16 0 15.244 2.158 15.450 +JR3 C12 C12 C CR16 0 15.848 3.073 14.613 +JR3 C9 C9 C CR16 0 17.357 1.076 15.789 +JR3 C8 C8 C CR16 0 17.958 1.988 14.948 +JR3 C23 C23 C CH2 0 18.509 5.674 11.929 +JR3 C24 C24 C C 0 17.556 5.107 12.962 +JR3 O4 O4 O O 0 16.572 5.754 13.309 +JR3 N3 N3 N N32 0 15.708 -1.490 16.686 +JR3 C7 C7 C CR6 0 17.214 2.996 14.335 +JR3 N2 N2 N N -1 18.174 7.021 11.434 +JR3 C6 C6 C C 0 17.150 7.190 10.591 +JR3 O3 O3 O O 0 16.484 6.272 10.094 +JR3 H1 H1 H H 0 22.368 9.986 10.468 +JR3 H2 H2 H H 0 22.813 8.549 10.924 +JR3 H3 H3 H H 0 23.380 9.821 11.673 +JR3 H4 H4 H H 0 19.900 12.374 12.056 +JR3 H5 H5 H H 0 20.603 11.682 10.824 +JR3 H6 H6 H H 0 21.475 12.235 12.025 +JR3 H7 H7 H H 0 17.683 10.240 14.118 +JR3 H8 H8 H H 0 18.279 11.579 13.538 +JR3 H9 H9 H H 0 18.719 11.080 14.973 +JR3 H10 H10 H H 0 21.503 6.399 13.725 +JR3 H11 H11 H H 0 22.792 7.165 13.236 +JR3 H12 H12 H H 0 21.779 6.566 12.177 +JR3 H13 H13 H H 0 19.103 8.380 15.661 +JR3 H14 H14 H H 0 19.715 7.058 15.059 +JR3 H15 H15 H H 0 18.346 7.616 14.499 +JR3 H16 H16 H H 0 17.846 11.492 11.056 +JR3 H17 H17 H H 0 16.081 12.186 9.723 +JR3 H18 H18 H H 0 13.933 10.050 8.144 +JR3 H19 H19 H H 0 15.188 8.260 9.104 +JR3 H20 H20 H H 0 18.733 3.622 13.266 +JR3 H21 H21 H H 0 14.325 2.220 15.617 +JR3 H22 H22 H H 0 15.328 3.740 14.211 +JR3 H23 H23 H H 0 17.870 0.400 16.187 +JR3 H24 H24 H H 0 18.881 1.924 14.780 +JR3 H25 H25 H H 0 18.542 5.057 11.165 +JR3 H26 H26 H H 0 19.400 5.702 12.321 +JR3 H27 H27 H H 0 16.558 -1.614 16.723 +JR3 H28 H28 H H 0 15.312 -1.777 15.978 loop_ _chem_comp_acedrg.comp_id @@ -164,14 +163,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JR3 C13 IR1 SING n 2.17 0.02 2.17 0.02 -JR3 C14 IR1 SING n 2.17 0.02 2.17 0.02 -JR3 C15 IR1 SING n 2.17 0.02 2.17 0.02 -JR3 C16 IR1 SING n 2.16 0.02 2.16 0.02 -JR3 C17 IR1 SING n 2.16 0.02 2.16 0.02 -JR3 IR1 N1 SING n 2.11 0.03 2.11 0.03 -JR3 IR1 N2 SING n 2.11 0.03 2.11 0.03 -JR3 IR1 CL1 SING n 2.41 0.02 2.41 0.02 +JR3 C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +JR3 C14 IR1 SINGLE n 2.17 0.02 2.17 0.02 +JR3 C15 IR1 SINGLE n 2.17 0.02 2.17 0.02 +JR3 C16 IR1 SINGLE n 2.16 0.02 2.16 0.02 +JR3 C17 IR1 SINGLE n 2.16 0.02 2.16 0.02 +JR3 IR1 N1 SINGLE n 2.11 0.03 2.11 0.03 +JR3 IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +JR3 IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 JR3 O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 JR3 C13 C14 SINGLE y 1.404 0.0200 1.404 0.0200 JR3 C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 @@ -243,139 +242,143 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JR3 C14 C13 C22 126.000 3.00 -JR3 C14 C13 C17 108.000 1.50 -JR3 C22 C13 C17 126.000 3.00 -JR3 C13 C14 C21 126.000 3.00 -JR3 C13 C14 C15 108.000 1.50 -JR3 C21 C14 C15 126.000 3.00 -JR3 C14 C21 H1 109.590 1.50 -JR3 C14 C21 H2 109.590 1.50 -JR3 C14 C21 H3 109.590 1.50 -JR3 H1 C21 H2 109.322 1.87 -JR3 H1 C21 H3 109.322 1.87 -JR3 H2 C21 H3 109.322 1.87 -JR3 C14 C15 C20 126.000 3.00 -JR3 C14 C15 C16 108.000 1.50 -JR3 C20 C15 C16 126.000 3.00 -JR3 C15 C20 H4 109.590 1.50 -JR3 C15 C20 H5 109.590 1.50 -JR3 C15 C20 H6 109.590 1.50 -JR3 H4 C20 H5 109.322 1.87 -JR3 H4 C20 H6 109.322 1.87 -JR3 H5 C20 H6 109.322 1.87 -JR3 C15 C16 C19 126.000 3.00 -JR3 C15 C16 C17 108.000 1.50 -JR3 C19 C16 C17 126.000 3.00 -JR3 C16 C19 H7 109.590 1.50 -JR3 C16 C19 H8 109.590 1.50 -JR3 C16 C19 H9 109.590 1.50 -JR3 H7 C19 H8 109.322 1.87 -JR3 H7 C19 H9 109.322 1.87 -JR3 H8 C19 H9 109.322 1.87 -JR3 C13 C22 H10 109.590 1.50 -JR3 C13 C22 H11 109.590 1.50 -JR3 C13 C22 H12 109.590 1.50 -JR3 H10 C22 H11 109.322 1.87 -JR3 H10 C22 H12 109.322 1.87 -JR3 H11 C22 H12 109.322 1.87 -JR3 C13 C17 C16 108.000 1.50 -JR3 C13 C17 C18 126.000 3.00 -JR3 C16 C17 C18 126.000 3.00 -JR3 C17 C18 H13 109.590 1.50 -JR3 C17 C18 H14 109.590 1.50 -JR3 C17 C18 H15 109.590 1.50 -JR3 H13 C18 H14 109.322 1.87 -JR3 H13 C18 H15 109.322 1.87 -JR3 H14 C18 H15 109.322 1.87 -JR3 C1 N1 C5 116.257 1.50 -JR3 N1 C1 C2 123.913 1.50 -JR3 N1 C1 H16 117.931 1.50 -JR3 C2 C1 H16 118.155 1.50 -JR3 C1 C2 C3 118.225 1.50 -JR3 C1 C2 H17 121.911 1.50 -JR3 C3 C2 H17 119.864 2.21 -JR3 N1 C5 C4 123.806 1.50 -JR3 N1 C5 C6 116.870 1.50 -JR3 C4 C5 C6 119.324 1.50 -JR3 C3 O5 H18 109.970 3.00 -JR3 C2 C3 O5 119.987 3.00 -JR3 C2 C3 C4 119.613 1.50 -JR3 O5 C3 C4 120.400 3.00 -JR3 C5 C4 C3 118.186 1.50 -JR3 C5 C4 H19 121.167 1.50 -JR3 C3 C4 H19 120.647 1.50 -JR3 O1 S1 C10 107.403 1.50 -JR3 O1 S1 O2 119.006 1.50 -JR3 O1 S1 N3 107.150 1.50 -JR3 C10 S1 O2 107.403 1.50 -JR3 C10 S1 N3 108.409 1.50 -JR3 O2 S1 N3 107.150 1.50 -JR3 C24 N4 C7 128.034 1.50 -JR3 C24 N4 H20 116.115 3.00 -JR3 C7 N4 H20 115.851 3.00 -JR3 S1 C10 C11 119.783 1.50 -JR3 S1 C10 C9 119.783 1.50 -JR3 C11 C10 C9 120.434 1.50 -JR3 C10 C11 C12 119.906 1.50 -JR3 C10 C11 H21 120.147 1.50 -JR3 C12 C11 H21 119.946 1.50 -JR3 C11 C12 C7 120.222 1.50 -JR3 C11 C12 H22 120.000 1.50 -JR3 C7 C12 H22 119.778 1.50 -JR3 C10 C9 C8 119.906 1.50 -JR3 C10 C9 H23 120.147 1.50 -JR3 C8 C9 H23 119.946 1.50 -JR3 C9 C8 C7 120.222 1.50 -JR3 C9 C8 H24 120.000 1.50 -JR3 C7 C8 H24 119.778 1.50 -JR3 C24 C23 N2 112.364 3.00 -JR3 C24 C23 H25 109.084 1.50 -JR3 C24 C23 H26 109.084 1.50 -JR3 N2 C23 H25 109.061 1.50 -JR3 N2 C23 H26 109.061 1.50 -JR3 H25 C23 H26 108.409 1.50 -JR3 N4 C24 C23 115.091 1.91 -JR3 N4 C24 O4 124.444 1.50 -JR3 C23 C24 O4 120.466 1.50 -JR3 S1 N3 H27 113.417 3.00 -JR3 S1 N3 H28 113.417 3.00 -JR3 H27 N3 H28 116.246 3.00 -JR3 N4 C7 C12 120.345 3.00 -JR3 N4 C7 C8 120.345 3.00 -JR3 C12 C7 C8 119.310 1.50 -JR3 C23 N2 C6 118.639 3.00 -JR3 C5 C6 N2 115.399 1.50 -JR3 C5 C6 O3 120.323 1.50 -JR3 N2 C6 O3 124.277 1.50 -JR3 CL1 IR1 N1 86.269 2.644 -JR3 CL1 IR1 C13 111.174 12.525 -JR3 CL1 IR1 C14 94.525 2.281 -JR3 CL1 IR1 C16 145.975 12.669 -JR3 CL1 IR1 C17 145.975 12.669 -JR3 CL1 IR1 N2 86.269 2.644 -JR3 CL1 IR1 C15 111.174 12.525 -JR3 N1 IR1 C13 157.129 8.385 -JR3 N1 IR1 C14 140.728 14.889 -JR3 N1 IR1 C16 101.724 5.354 -JR3 N1 IR1 C17 126.134 14.114 -JR3 N1 IR1 N2 78.262 4.592 -JR3 N1 IR1 C15 108.367 8.998 -JR3 C13 IR1 C14 38.602 0.639 -JR3 C13 IR1 C16 64.973 0.789 -JR3 C13 IR1 C17 38.793 0.643 -JR3 C13 IR1 N2 108.367 8.998 -JR3 C13 IR1 C15 64.863 0.599 -JR3 C14 IR1 C16 64.775 0.709 -JR3 C14 IR1 C17 64.775 0.709 -JR3 C14 IR1 N2 140.728 14.889 -JR3 C14 IR1 C15 38.602 0.639 -JR3 C16 IR1 C17 38.821 0.556 -JR3 C16 IR1 N2 126.134 14.114 -JR3 C16 IR1 C15 38.793 0.643 -JR3 C17 IR1 N2 101.724 5.354 -JR3 C17 IR1 C15 64.973 0.789 -JR3 N2 IR1 C15 157.129 8.385 +JR3 IR1 N1 C1 121.8715 5.0 +JR3 IR1 N1 C5 121.8715 5.0 +JR3 IR1 N2 C23 120.6805 5.0 +JR3 IR1 N2 C6 120.6805 5.0 +JR3 C14 C13 C22 126.000 3.00 +JR3 C14 C13 C17 108.000 1.50 +JR3 C22 C13 C17 126.000 3.00 +JR3 C13 C14 C21 126.000 3.00 +JR3 C13 C14 C15 108.000 1.50 +JR3 C21 C14 C15 126.000 3.00 +JR3 C14 C21 H1 109.590 1.50 +JR3 C14 C21 H2 109.590 1.50 +JR3 C14 C21 H3 109.590 1.50 +JR3 H1 C21 H2 109.322 1.87 +JR3 H1 C21 H3 109.322 1.87 +JR3 H2 C21 H3 109.322 1.87 +JR3 C14 C15 C20 126.000 3.00 +JR3 C14 C15 C16 108.000 1.50 +JR3 C20 C15 C16 126.000 3.00 +JR3 C15 C20 H4 109.590 1.50 +JR3 C15 C20 H5 109.590 1.50 +JR3 C15 C20 H6 109.590 1.50 +JR3 H4 C20 H5 109.322 1.87 +JR3 H4 C20 H6 109.322 1.87 +JR3 H5 C20 H6 109.322 1.87 +JR3 C15 C16 C19 126.000 3.00 +JR3 C15 C16 C17 108.000 1.50 +JR3 C19 C16 C17 126.000 3.00 +JR3 C16 C19 H7 109.590 1.50 +JR3 C16 C19 H8 109.590 1.50 +JR3 C16 C19 H9 109.590 1.50 +JR3 H7 C19 H8 109.322 1.87 +JR3 H7 C19 H9 109.322 1.87 +JR3 H8 C19 H9 109.322 1.87 +JR3 C13 C22 H10 109.590 1.50 +JR3 C13 C22 H11 109.590 1.50 +JR3 C13 C22 H12 109.590 1.50 +JR3 H10 C22 H11 109.322 1.87 +JR3 H10 C22 H12 109.322 1.87 +JR3 H11 C22 H12 109.322 1.87 +JR3 C13 C17 C16 108.000 1.50 +JR3 C13 C17 C18 126.000 3.00 +JR3 C16 C17 C18 126.000 3.00 +JR3 C17 C18 H13 109.590 1.50 +JR3 C17 C18 H14 109.590 1.50 +JR3 C17 C18 H15 109.590 1.50 +JR3 H13 C18 H14 109.322 1.87 +JR3 H13 C18 H15 109.322 1.87 +JR3 H14 C18 H15 109.322 1.87 +JR3 C1 N1 C5 116.257 1.50 +JR3 N1 C1 C2 123.913 1.50 +JR3 N1 C1 H16 117.931 1.50 +JR3 C2 C1 H16 118.155 1.50 +JR3 C1 C2 C3 118.225 1.50 +JR3 C1 C2 H17 121.911 1.50 +JR3 C3 C2 H17 119.864 2.21 +JR3 N1 C5 C4 123.806 1.50 +JR3 N1 C5 C6 116.870 1.50 +JR3 C4 C5 C6 119.324 1.50 +JR3 C3 O5 H18 109.970 3.00 +JR3 C2 C3 O5 119.987 3.00 +JR3 C2 C3 C4 119.613 1.50 +JR3 O5 C3 C4 120.400 3.00 +JR3 C5 C4 C3 118.186 1.50 +JR3 C5 C4 H19 121.167 1.50 +JR3 C3 C4 H19 120.647 1.50 +JR3 O1 S1 C10 107.403 1.50 +JR3 O1 S1 O2 119.006 1.50 +JR3 O1 S1 N3 107.150 1.50 +JR3 C10 S1 O2 107.403 1.50 +JR3 C10 S1 N3 108.409 1.50 +JR3 O2 S1 N3 107.150 1.50 +JR3 C24 N4 C7 128.034 1.50 +JR3 C24 N4 H20 116.115 3.00 +JR3 C7 N4 H20 115.851 3.00 +JR3 S1 C10 C11 119.783 1.50 +JR3 S1 C10 C9 119.783 1.50 +JR3 C11 C10 C9 120.434 1.50 +JR3 C10 C11 C12 119.906 1.50 +JR3 C10 C11 H21 120.147 1.50 +JR3 C12 C11 H21 119.946 1.50 +JR3 C11 C12 C7 120.222 1.50 +JR3 C11 C12 H22 120.000 1.50 +JR3 C7 C12 H22 119.778 1.50 +JR3 C10 C9 C8 119.906 1.50 +JR3 C10 C9 H23 120.147 1.50 +JR3 C8 C9 H23 119.946 1.50 +JR3 C9 C8 C7 120.222 1.50 +JR3 C9 C8 H24 120.000 1.50 +JR3 C7 C8 H24 119.778 1.50 +JR3 C24 C23 N2 112.364 3.00 +JR3 C24 C23 H25 109.084 1.50 +JR3 C24 C23 H26 109.084 1.50 +JR3 N2 C23 H25 109.061 1.50 +JR3 N2 C23 H26 109.061 1.50 +JR3 H25 C23 H26 108.409 1.50 +JR3 N4 C24 C23 115.091 1.91 +JR3 N4 C24 O4 124.444 1.50 +JR3 C23 C24 O4 120.466 1.50 +JR3 S1 N3 H27 113.417 3.00 +JR3 S1 N3 H28 113.417 3.00 +JR3 H27 N3 H28 116.246 3.00 +JR3 N4 C7 C12 120.345 3.00 +JR3 N4 C7 C8 120.345 3.00 +JR3 C12 C7 C8 119.310 1.50 +JR3 C23 N2 C6 118.639 3.00 +JR3 C5 C6 N2 115.399 1.50 +JR3 C5 C6 O3 120.323 1.50 +JR3 N2 C6 O3 124.277 1.50 +JR3 CL1 IR1 N1 86.27 2.64 +JR3 CL1 IR1 C13 111.17 12.52 +JR3 CL1 IR1 C14 94.52 2.28 +JR3 CL1 IR1 C16 145.97 12.67 +JR3 CL1 IR1 C17 145.97 12.67 +JR3 CL1 IR1 N2 86.27 2.64 +JR3 CL1 IR1 C15 111.17 12.52 +JR3 N1 IR1 C13 157.13 8.39 +JR3 N1 IR1 C14 140.73 14.89 +JR3 N1 IR1 C16 101.72 5.35 +JR3 N1 IR1 C17 126.13 14.11 +JR3 N1 IR1 N2 78.26 4.59 +JR3 N1 IR1 C15 108.37 9.0 +JR3 C13 IR1 C14 38.6 0.64 +JR3 C13 IR1 C16 64.97 0.79 +JR3 C13 IR1 C17 38.79 0.64 +JR3 C13 IR1 N2 108.37 9.0 +JR3 C13 IR1 C15 64.86 0.6 +JR3 C14 IR1 C16 64.78 0.71 +JR3 C14 IR1 C17 64.78 0.71 +JR3 C14 IR1 N2 140.73 14.89 +JR3 C14 IR1 C15 38.6 0.64 +JR3 C16 IR1 C17 38.82 0.56 +JR3 C16 IR1 N2 126.13 14.11 +JR3 C16 IR1 C15 38.79 0.64 +JR3 C17 IR1 N2 101.72 5.35 +JR3 C17 IR1 C15 64.97 0.79 +JR3 N2 IR1 C15 157.13 8.39 loop_ _chem_comp_tor.comp_id @@ -387,55 +390,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JR3 const_37 C2 C1 N1 C5 0.000 0.0 1 -JR3 const_59 C4 C5 N1 C1 0.000 0.0 1 -JR3 const_39 N1 C1 C2 C3 0.000 0.0 1 -JR3 const_42 H16 C1 C2 H17 0.000 0.0 1 -JR3 const_43 C1 C2 C3 C4 0.000 0.0 1 -JR3 const_46 H17 C2 C3 O5 0.000 0.0 1 -JR3 const_51 C3 C4 C5 N1 0.000 0.0 1 -JR3 const_54 H19 C4 C5 C6 0.000 0.0 1 -JR3 sp2_sp2_61 C4 C5 C6 N2 180.000 5.0 2 -JR3 sp2_sp2_64 N1 C5 C6 O3 180.000 5.0 2 -JR3 sp2_sp2_65 C2 C3 O5 H18 180.000 5.0 2 -JR3 const_47 C2 C3 C4 C5 0.000 0.0 1 -JR3 const_50 O5 C3 C4 H19 0.000 0.0 1 -JR3 sp2_sp3_31 C11 C10 S1 O1 150.000 20.0 6 -JR3 sp3_sp3_2 H27 N3 S1 O1 -60.000 10.0 3 -JR3 const_21 C17 C13 C14 C15 0.000 0.0 1 -JR3 const_24 C22 C13 C14 C21 0.000 0.0 1 -JR3 sp2_sp3_1 C14 C13 C22 H10 150.000 20.0 6 -JR3 const_55 C14 C13 C17 C16 0.000 0.0 1 -JR3 const_58 C22 C13 C17 C18 0.000 0.0 1 -JR3 sp2_sp2_67 C23 C24 N4 C7 180.000 5.0 2 -JR3 sp2_sp2_70 O4 C24 N4 H20 180.000 5.0 2 -JR3 sp2_sp2_71 C12 C7 N4 C24 180.000 5.0 2 -JR3 sp2_sp2_74 C8 C7 N4 H20 180.000 5.0 2 -JR3 const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -JR3 const_sp2_sp2_4 S1 C10 C11 H21 0.000 0.0 1 -JR3 const_75 C11 C10 C9 C8 0.000 0.0 1 -JR3 const_78 S1 C10 C9 H23 0.000 0.0 1 -JR3 const_sp2_sp2_5 C10 C11 C12 C7 0.000 0.0 1 -JR3 const_sp2_sp2_8 H21 C11 C12 H22 0.000 0.0 1 -JR3 const_sp2_sp2_9 C11 C12 C7 C8 0.000 0.0 1 -JR3 const_12 H22 C12 C7 N4 0.000 0.0 1 -JR3 const_17 C7 C8 C9 C10 0.000 0.0 1 -JR3 const_20 H24 C8 C9 H23 0.000 0.0 1 -JR3 const_13 C12 C7 C8 C9 0.000 0.0 1 -JR3 const_16 N4 C7 C8 H24 0.000 0.0 1 -JR3 sp2_sp3_38 N4 C24 C23 N2 120.000 20.0 6 -JR3 sp2_sp3_44 C6 N2 C23 C24 120.000 20.0 6 -JR3 sp2_sp3_7 C13 C14 C21 H1 150.000 20.0 6 -JR3 const_25 C13 C14 C15 C16 0.000 0.0 1 -JR3 const_28 C21 C14 C15 C20 0.000 0.0 1 -JR3 sp2_sp2_79 C5 C6 N2 C23 180.000 5.0 2 -JR3 sp2_sp3_13 C14 C15 C20 H4 150.000 20.0 6 -JR3 const_29 C14 C15 C16 C17 0.000 0.0 1 -JR3 const_32 C20 C15 C16 C19 0.000 0.0 1 -JR3 sp2_sp3_19 C15 C16 C19 H7 150.000 20.0 6 -JR3 const_33 C15 C16 C17 C13 0.000 0.0 1 -JR3 const_36 C19 C16 C17 C18 0.000 0.0 1 -JR3 sp2_sp3_25 C13 C17 C18 H13 150.000 20.0 6 +JR3 const_0 C2 C1 N1 C5 0.000 0.0 1 +JR3 const_1 C6 C5 N1 C1 180.000 0.0 1 +JR3 const_2 N1 C1 C2 C3 0.000 0.0 1 +JR3 const_3 C1 C2 C3 O5 180.000 0.0 1 +JR3 const_4 C3 C4 C5 C6 180.000 0.0 1 +JR3 sp2_sp2_1 N1 C5 C6 N2 0.000 5.0 2 +JR3 sp2_sp2_2 C2 C3 O5 H18 180.000 5.0 2 +JR3 const_5 O5 C3 C4 C5 180.000 0.0 1 +JR3 sp2_sp3_1 C11 C10 S1 O1 150.000 20.0 6 +JR3 sp3_sp3_1 H27 N3 S1 O1 -60.000 10.0 3 +JR3 const_6 C22 C13 C14 C21 0.000 0.0 1 +JR3 sp2_sp3_2 C14 C13 C22 H10 150.000 20.0 6 +JR3 const_7 C22 C13 C17 C18 0.000 0.0 1 +JR3 sp2_sp2_3 C23 C24 N4 C7 180.000 5.0 2 +JR3 sp2_sp2_4 C12 C7 N4 C24 180.000 5.0 2 +JR3 const_8 S1 C10 C11 C12 180.000 0.0 1 +JR3 const_9 S1 C10 C9 C8 180.000 0.0 1 +JR3 const_10 C10 C11 C12 C7 0.000 0.0 1 +JR3 const_11 C11 C12 C7 N4 180.000 0.0 1 +JR3 const_12 C7 C8 C9 C10 0.000 0.0 1 +JR3 const_13 N4 C7 C8 C9 180.000 0.0 1 +JR3 sp2_sp3_3 N4 C24 C23 N2 120.000 20.0 6 +JR3 sp2_sp3_4 C6 N2 C23 C24 120.000 20.0 6 +JR3 sp2_sp3_5 C13 C14 C21 H1 150.000 20.0 6 +JR3 const_14 C21 C14 C15 C20 0.000 0.0 1 +JR3 sp2_sp2_5 O3 C6 N2 C23 0.000 5.0 2 +JR3 sp2_sp3_6 C14 C15 C20 H4 150.000 20.0 6 +JR3 const_15 C20 C15 C16 C19 0.000 0.0 1 +JR3 sp2_sp3_7 C15 C16 C19 H7 150.000 20.0 6 +JR3 const_16 C19 C16 C17 C18 0.000 0.0 1 +JR3 sp2_sp3_8 C13 C17 C18 H13 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -452,6 +437,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +JR3 plan-7 IR1 0.060 +JR3 plan-7 N1 0.060 +JR3 plan-7 C1 0.060 +JR3 plan-7 C5 0.060 +JR3 plan-8 IR1 0.060 +JR3 plan-8 N2 0.060 +JR3 plan-8 C23 0.060 +JR3 plan-8 C6 0.060 JR3 plan-1 C1 0.020 JR3 plan-1 C2 0.020 JR3 plan-1 C3 0.020 @@ -526,14 +519,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JR3 acedrg 290 "dictionary generator" -JR3 acedrg_database 12 "data source" -JR3 rdkit 2019.09.1 "Chemoinformatics tool" -JR3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JR3 servalcat 0.4.62 'optimization tool' +JR3 acedrg 311 'dictionary generator' +JR3 'acedrg_database' 12 'data source' +JR3 rdkit 2019.09.1 'Chemoinformatics tool' +JR3 servalcat 0.4.93 'optimization tool' +JR3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JR8.cif b/j/JR8.cif new file mode 100644 index 0000000000..1064f9503d --- /dev/null +++ b/j/JR8.cif @@ -0,0 +1,522 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JR8 JR8 . NON-POLYMER 65 34 . + +data_comp_JR8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JR8 IR1 IR1 IR IR 1.00 19.389 8.333 11.956 +JR8 O1 O1 O O 0 16.094 -0.073 18.148 +JR8 C13 C13 C CR5 0 21.424 8.202 12.760 +JR8 C14 C14 C CR5 0 21.420 9.076 11.625 +JR8 C21 C21 C CH3 0 22.216 8.894 10.360 +JR8 C15 C15 C CR5 -1 20.554 10.175 11.913 +JR8 C20 C20 C CH3 0 20.321 11.304 10.945 +JR8 C16 C16 C CR5 0 20.013 9.979 13.226 +JR8 C19 C19 C CH3 0 19.056 10.854 13.990 +JR8 C22 C22 C CH3 0 22.268 6.958 12.848 +JR8 C17 C17 C CR5 0 20.555 8.763 13.752 +JR8 C18 C18 C CH3 0 20.224 8.228 15.119 +JR8 CL1 CL1 CL CL 0 19.921 6.086 10.273 +JR8 N1 N1 N NRD6 1 17.575 8.870 11.171 +JR8 C1 C1 C CR16 0 17.011 10.089 11.074 +JR8 C2 C2 C CR16 0 15.871 10.375 10.343 +JR8 C5 C5 C CR6 0 16.953 7.874 10.527 +JR8 O5 O5 O OH1 0 14.102 9.572 8.938 +JR8 C3 C3 C CR6 0 15.234 9.308 9.661 +JR8 C4 C4 C CR16 0 15.798 8.026 9.761 +JR8 S1 S1 S S3 0 15.366 -0.192 16.928 +JR8 C25 C25 C CH2 0 16.596 4.754 13.586 +JR8 C10 C10 C CR6 0 15.729 1.246 15.960 +JR8 O2 O2 O O 0 13.950 -0.353 16.988 +JR8 C11 C11 C CR16 0 14.712 1.955 15.337 +JR8 C12 C12 C CR16 0 15.022 3.072 14.587 +JR8 C9 C9 C CR16 0 17.045 1.662 15.823 +JR8 C8 C8 C CR16 0 17.336 2.783 15.065 +JR8 C23 C23 C CH2 0 18.853 5.487 12.501 +JR8 C24 C24 C CH2 0 17.872 5.611 13.689 +JR8 N3 N3 N N32 0 15.948 -1.470 16.158 +JR8 C7 C7 C CR6 0 16.330 3.524 14.440 +JR8 N2 N2 N NH0 1 18.713 6.497 11.444 +JR8 C6 C6 C C 0 17.593 6.522 10.665 +JR8 O3 O3 O O 0 17.123 5.520 10.111 +JR8 H1 H1 H H 0 21.702 9.198 9.596 +JR8 H2 H2 H H 0 22.432 7.958 10.229 +JR8 H3 H3 H H 0 23.039 9.407 10.418 +JR8 H4 H4 H H 0 19.655 11.915 11.297 +JR8 H5 H5 H H 0 20.004 10.949 10.099 +JR8 H6 H6 H H 0 21.151 11.786 10.801 +JR8 H7 H7 H H 0 18.285 10.334 14.269 +JR8 H8 H8 H H 0 18.755 11.588 13.433 +JR8 H9 H9 H H 0 19.500 11.215 14.775 +JR8 H10 H10 H H 0 22.156 6.533 13.712 +JR8 H11 H11 H H 0 23.203 7.191 12.732 +JR8 H12 H12 H H 0 22.008 6.335 12.152 +JR8 H13 H13 H H 0 20.437 8.895 15.793 +JR8 H14 H14 H H 0 20.735 7.425 15.300 +JR8 H15 H15 H H 0 19.277 8.017 15.166 +JR8 H16 H16 H H 0 17.429 10.804 11.521 +JR8 H17 H17 H H 0 15.515 11.245 10.295 +JR8 H18 H18 H H 0 13.778 8.873 8.555 +JR8 H19 H19 H H 0 15.400 7.292 9.319 +JR8 H20 H20 H H 0 16.489 4.482 12.652 +JR8 H21 H21 H H 0 15.842 5.365 13.723 +JR8 H22 H22 H H 0 13.821 1.681 15.424 +JR8 H23 H23 H H 0 14.323 3.549 14.169 +JR8 H24 H24 H H 0 17.734 1.185 16.241 +JR8 H25 H25 H H 0 18.236 3.053 14.984 +JR8 H26 H26 H H 0 18.750 4.598 12.096 +JR8 H27 H27 H H 0 19.760 5.530 12.856 +JR8 H28 H28 H H 0 18.356 5.376 14.510 +JR8 H29 H29 H H 0 17.609 6.554 13.765 +JR8 H30 H30 H H 0 16.786 -1.407 15.977 +JR8 H31 H31 H H 0 15.441 -1.746 15.521 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JR8 O1 O(SC[6a]NO) +JR8 C13 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C21 C(C[5a]C[5a]2)(H)3 +JR8 C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C20 C(C[5a]C[5a]2)(H)3 +JR8 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C19 C(C[5a]C[5a]2)(H)3 +JR8 C22 C(C[5a]C[5a]2)(H)3 +JR8 C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JR8 C18 C(C[5a]C[5a]2)(H)3 +JR8 CL1 Cl(NCC) +JR8 N1 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +JR8 C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|O<2>,2|C<3>} +JR8 C2 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +JR8 C5 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CNO){1|C<3>,1|H<1>,1|O<2>} +JR8 O5 O(C[6a]C[6a]2)(H) +JR8 C3 C[6a](C[6a]C[6a]H)2(OH){1|C<3>,1|H<1>,1|N<2>} +JR8 C4 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +JR8 S1 S(C[6a]C[6a]2)(NHH)(O)2 +JR8 C25 C(C[6a]C[6a]2)(CCHH)(H)2 +JR8 C10 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +JR8 O2 O(SC[6a]NO) +JR8 C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +JR8 C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +JR8 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +JR8 C8 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +JR8 C23 C(CCHH)(NClC)(H)2 +JR8 C24 C(CC[6a]HH)(CHHN)(H)2 +JR8 N3 N(SC[6a]OO)(H)2 +JR8 C7 C[6a](C[6a]C[6a]H)2(CCHH){1|C<3>,2|H<1>} +JR8 N2 N(CC[6a]O)(CCHH)(Cl) +JR8 C6 C(C[6a]C[6a]N[6a])(NClC)(O) +JR8 O3 O(CC[6a]N) +JR8 H1 H(CC[5a]HH) +JR8 H2 H(CC[5a]HH) +JR8 H3 H(CC[5a]HH) +JR8 H4 H(CC[5a]HH) +JR8 H5 H(CC[5a]HH) +JR8 H6 H(CC[5a]HH) +JR8 H7 H(CC[5a]HH) +JR8 H8 H(CC[5a]HH) +JR8 H9 H(CC[5a]HH) +JR8 H10 H(CC[5a]HH) +JR8 H11 H(CC[5a]HH) +JR8 H12 H(CC[5a]HH) +JR8 H13 H(CC[5a]HH) +JR8 H14 H(CC[5a]HH) +JR8 H15 H(CC[5a]HH) +JR8 H16 H(C[6a]C[6a]N[6a]) +JR8 H17 H(C[6a]C[6a]2) +JR8 H18 H(OC[6a]) +JR8 H19 H(C[6a]C[6a]2) +JR8 H20 H(CC[6a]CH) +JR8 H21 H(CC[6a]CH) +JR8 H22 H(C[6a]C[6a]2) +JR8 H23 H(C[6a]C[6a]2) +JR8 H24 H(C[6a]C[6a]2) +JR8 H25 H(C[6a]C[6a]2) +JR8 H26 H(CCHN) +JR8 H27 H(CCHN) +JR8 H28 H(CCCH) +JR8 H29 H(CCCH) +JR8 H30 H(NHS) +JR8 H31 H(NHS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JR8 C13 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 C14 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 C15 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 C16 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 C17 IR1 SINGLE n 2.18 0.03 2.18 0.03 +JR8 IR1 N1 SINGLE n 1.98 0.03 1.98 0.03 +JR8 IR1 N2 SINGLE n 1.98 0.02 1.98 0.02 +JR8 O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 +JR8 C13 C14 DOUBLE y 1.404 0.0200 1.404 0.0200 +JR8 C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 C13 C17 SINGLE y 1.404 0.0200 1.404 0.0200 +JR8 C14 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 C14 C15 SINGLE y 1.404 0.0200 1.404 0.0200 +JR8 C15 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +JR8 C16 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JR8 C17 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +JR8 N1 C1 DOUBLE y 1.342 0.0100 1.342 0.0100 +JR8 N1 C5 SINGLE y 1.340 0.0103 1.340 0.0103 +JR8 C1 C2 SINGLE y 1.385 0.0122 1.385 0.0122 +JR8 C2 C3 DOUBLE y 1.421 0.0100 1.421 0.0100 +JR8 C5 C4 DOUBLE y 1.386 0.0164 1.386 0.0164 +JR8 C5 C6 SINGLE n 1.503 0.0100 1.503 0.0100 +JR8 O5 C3 SINGLE n 1.365 0.0127 1.365 0.0127 +JR8 C3 C4 SINGLE y 1.405 0.0100 1.405 0.0100 +JR8 S1 C10 SINGLE n 1.767 0.0100 1.767 0.0100 +JR8 S1 O2 DOUBLE n 1.426 0.0100 1.426 0.0100 +JR8 S1 N3 SINGLE n 1.602 0.0108 1.602 0.0108 +JR8 C25 C24 SINGLE n 1.532 0.0100 1.532 0.0100 +JR8 C25 C7 SINGLE n 1.510 0.0105 1.510 0.0105 +JR8 C10 C11 DOUBLE y 1.387 0.0100 1.387 0.0100 +JR8 C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +JR8 C11 C12 SINGLE y 1.382 0.0100 1.382 0.0100 +JR8 C12 C7 DOUBLE y 1.390 0.0116 1.390 0.0116 +JR8 C9 C8 DOUBLE y 1.382 0.0100 1.382 0.0100 +JR8 C8 C7 SINGLE y 1.390 0.0116 1.390 0.0116 +JR8 C23 C24 SINGLE n 1.520 0.0200 1.520 0.0200 +JR8 C23 N2 SINGLE n 1.461 0.0102 1.461 0.0102 +JR8 N2 C6 SINGLE n 1.346 0.0200 1.346 0.0200 +JR8 C6 O3 DOUBLE n 1.229 0.0158 1.229 0.0158 +JR8 CL1 N2 SINGLE n 1.730 0.0128 1.730 0.0128 +JR8 C21 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C21 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C21 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C20 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C20 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C20 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C19 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C19 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C19 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C22 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C22 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C22 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C18 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C18 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C18 H15 SINGLE n 1.092 0.0100 0.971 0.0135 +JR8 C1 H16 SINGLE n 1.085 0.0150 0.947 0.0177 +JR8 C2 H17 SINGLE n 1.085 0.0150 0.941 0.0125 +JR8 O5 H18 SINGLE n 0.966 0.0059 0.858 0.0200 +JR8 C4 H19 SINGLE n 1.085 0.0150 0.945 0.0100 +JR8 C25 H20 SINGLE n 1.092 0.0100 0.979 0.0139 +JR8 C25 H21 SINGLE n 1.092 0.0100 0.979 0.0139 +JR8 C11 H22 SINGLE n 1.085 0.0150 0.937 0.0168 +JR8 C12 H23 SINGLE n 1.085 0.0150 0.944 0.0143 +JR8 C9 H24 SINGLE n 1.085 0.0150 0.937 0.0168 +JR8 C8 H25 SINGLE n 1.085 0.0150 0.944 0.0143 +JR8 C23 H26 SINGLE n 1.092 0.0100 0.981 0.0165 +JR8 C23 H27 SINGLE n 1.092 0.0100 0.981 0.0165 +JR8 C24 H28 SINGLE n 1.092 0.0100 0.982 0.0161 +JR8 C24 H29 SINGLE n 1.092 0.0100 0.982 0.0161 +JR8 N3 H30 SINGLE n 1.018 0.0520 0.860 0.0200 +JR8 N3 H31 SINGLE n 1.018 0.0520 0.860 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JR8 IR1 N1 C1 121.8715 5.0 +JR8 IR1 N1 C5 121.8715 5.0 +JR8 IR1 N2 C23 109.47 5.0 +JR8 IR1 N2 C6 109.47 5.0 +JR8 IR1 N2 CL1 109.47 5.0 +JR8 C14 C13 C22 126.000 3.00 +JR8 C14 C13 C17 108.000 1.50 +JR8 C22 C13 C17 126.000 3.00 +JR8 C13 C14 C21 126.000 3.00 +JR8 C13 C14 C15 108.000 1.50 +JR8 C21 C14 C15 126.000 3.00 +JR8 C14 C21 H1 109.590 1.50 +JR8 C14 C21 H2 109.590 1.50 +JR8 C14 C21 H3 109.590 1.50 +JR8 H1 C21 H2 109.322 1.87 +JR8 H1 C21 H3 109.322 1.87 +JR8 H2 C21 H3 109.322 1.87 +JR8 C14 C15 C20 126.000 3.00 +JR8 C14 C15 C16 108.000 1.50 +JR8 C20 C15 C16 126.000 3.00 +JR8 C15 C20 H4 109.590 1.50 +JR8 C15 C20 H5 109.590 1.50 +JR8 C15 C20 H6 109.590 1.50 +JR8 H4 C20 H5 109.322 1.87 +JR8 H4 C20 H6 109.322 1.87 +JR8 H5 C20 H6 109.322 1.87 +JR8 C15 C16 C19 126.000 3.00 +JR8 C15 C16 C17 108.000 1.50 +JR8 C19 C16 C17 126.000 3.00 +JR8 C16 C19 H7 109.590 1.50 +JR8 C16 C19 H8 109.590 1.50 +JR8 C16 C19 H9 109.590 1.50 +JR8 H7 C19 H8 109.322 1.87 +JR8 H7 C19 H9 109.322 1.87 +JR8 H8 C19 H9 109.322 1.87 +JR8 C13 C22 H10 109.590 1.50 +JR8 C13 C22 H11 109.590 1.50 +JR8 C13 C22 H12 109.590 1.50 +JR8 H10 C22 H11 109.322 1.87 +JR8 H10 C22 H12 109.322 1.87 +JR8 H11 C22 H12 109.322 1.87 +JR8 C13 C17 C16 108.000 1.50 +JR8 C13 C17 C18 126.000 3.00 +JR8 C16 C17 C18 126.000 3.00 +JR8 C17 C18 H13 109.590 1.50 +JR8 C17 C18 H14 109.590 1.50 +JR8 C17 C18 H15 109.590 1.50 +JR8 H13 C18 H14 109.322 1.87 +JR8 H13 C18 H15 109.322 1.87 +JR8 H14 C18 H15 109.322 1.87 +JR8 C1 N1 C5 116.257 1.50 +JR8 N1 C1 C2 123.913 1.50 +JR8 N1 C1 H16 117.931 1.50 +JR8 C2 C1 H16 118.155 1.50 +JR8 C1 C2 C3 118.225 1.50 +JR8 C1 C2 H17 121.911 1.50 +JR8 C3 C2 H17 119.864 2.21 +JR8 N1 C5 C4 123.806 1.50 +JR8 N1 C5 C6 116.960 1.50 +JR8 C4 C5 C6 119.234 1.50 +JR8 C3 O5 H18 109.970 3.00 +JR8 C2 C3 O5 119.987 3.00 +JR8 C2 C3 C4 119.613 1.50 +JR8 O5 C3 C4 120.400 3.00 +JR8 C5 C4 C3 118.186 1.50 +JR8 C5 C4 H19 121.167 1.50 +JR8 C3 C4 H19 120.647 1.50 +JR8 O1 S1 C10 107.403 1.50 +JR8 O1 S1 O2 119.006 1.50 +JR8 O1 S1 N3 107.150 1.50 +JR8 C10 S1 O2 107.403 1.50 +JR8 C10 S1 N3 108.409 1.50 +JR8 O2 S1 N3 107.150 1.50 +JR8 C24 C25 C7 112.935 2.99 +JR8 C24 C25 H20 108.848 1.50 +JR8 C24 C25 H21 108.848 1.50 +JR8 C7 C25 H20 108.886 1.50 +JR8 C7 C25 H21 108.886 1.50 +JR8 H20 C25 H21 107.667 2.49 +JR8 S1 C10 C11 119.751 1.50 +JR8 S1 C10 C9 119.751 1.50 +JR8 C11 C10 C9 120.498 1.50 +JR8 C10 C11 C12 119.420 1.50 +JR8 C10 C11 H22 120.231 1.50 +JR8 C12 C11 H22 120.348 1.50 +JR8 C11 C12 C7 121.323 1.50 +JR8 C11 C12 H23 119.265 1.50 +JR8 C7 C12 H23 119.412 1.50 +JR8 C10 C9 C8 119.420 1.50 +JR8 C10 C9 H24 120.231 1.50 +JR8 C8 C9 H24 120.348 1.50 +JR8 C9 C8 C7 121.323 1.50 +JR8 C9 C8 H25 119.265 1.50 +JR8 C7 C8 H25 119.412 1.50 +JR8 C24 C23 N2 111.845 3.00 +JR8 C24 C23 H26 109.155 1.50 +JR8 C24 C23 H27 109.155 1.50 +JR8 N2 C23 H26 109.376 1.50 +JR8 N2 C23 H27 109.376 1.50 +JR8 H26 C23 H27 108.003 1.50 +JR8 C25 C24 C23 112.787 1.91 +JR8 C25 C24 H28 109.379 1.50 +JR8 C25 C24 H29 109.379 1.50 +JR8 C23 C24 H28 108.801 1.50 +JR8 C23 C24 H29 108.801 1.50 +JR8 H28 C24 H29 108.192 1.50 +JR8 S1 N3 H30 113.417 3.00 +JR8 S1 N3 H31 113.417 3.00 +JR8 H30 N3 H31 116.246 3.00 +JR8 C25 C7 C12 120.992 1.50 +JR8 C25 C7 C8 120.992 1.50 +JR8 C12 C7 C8 118.016 1.50 +JR8 C23 N2 C6 120.836 1.50 +JR8 C23 N2 CL1 109.471 3.00 +JR8 C6 N2 CL1 109.471 3.00 +JR8 C5 C6 N2 116.707 3.00 +JR8 C5 C6 O3 121.135 1.50 +JR8 N2 C6 O3 122.158 2.63 +JR8 C13 IR1 C14 38.63 0.82 +JR8 C13 IR1 C15 64.51 0.8 +JR8 C13 IR1 C16 64.45 0.73 +JR8 C13 IR1 C17 38.3 0.55 +JR8 C13 IR1 N1 157.59 16.69 +JR8 C13 IR1 N2 111.18 8.28 +JR8 C14 IR1 C15 38.47 0.75 +JR8 C14 IR1 C16 64.41 0.71 +JR8 C14 IR1 C17 64.44 0.72 +JR8 C14 IR1 N1 123.99 13.48 +JR8 C14 IR1 N2 136.44 16.27 +JR8 C15 IR1 C16 38.4 0.68 +JR8 C15 IR1 C17 64.5 0.78 +JR8 C15 IR1 N1 108.39 5.62 +JR8 C15 IR1 N2 161.24 12.3 +JR8 C16 IR1 C17 38.66 0.82 +JR8 C16 IR1 N1 121.73 12.82 +JR8 C16 IR1 N2 139.76 16.31 +JR8 C17 IR1 N1 154.76 16.68 +JR8 C17 IR1 N2 112.66 9.28 +JR8 N1 IR1 N2 79.03 2.46 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JR8 const_0 C2 C1 N1 C5 0.000 0.0 1 +JR8 const_1 C6 C5 N1 C1 180.000 0.0 1 +JR8 const_2 N1 C1 C2 C3 0.000 0.0 1 +JR8 const_3 C1 C2 C3 O5 180.000 0.0 1 +JR8 const_4 C3 C4 C5 C6 180.000 0.0 1 +JR8 sp2_sp2_1 N1 C5 C6 N2 0.000 5.0 2 +JR8 sp2_sp2_2 C2 C3 O5 H18 180.000 5.0 2 +JR8 const_5 O5 C3 C4 C5 180.000 0.0 1 +JR8 sp2_sp3_1 C11 C10 S1 O1 150.000 20.0 6 +JR8 sp3_sp3_1 H30 N3 S1 O1 -60.000 10.0 3 +JR8 const_6 C22 C13 C14 C21 0.000 0.0 1 +JR8 sp2_sp3_2 C14 C13 C22 H10 150.000 20.0 6 +JR8 const_7 C22 C13 C17 C18 0.000 0.0 1 +JR8 sp3_sp3_2 C23 C24 C25 C7 180.000 10.0 3 +JR8 sp2_sp3_3 C12 C7 C25 C24 -90.000 20.0 6 +JR8 const_8 S1 C10 C11 C12 180.000 0.0 1 +JR8 const_9 S1 C10 C9 C8 180.000 0.0 1 +JR8 const_10 C10 C11 C12 C7 0.000 0.0 1 +JR8 const_11 C11 C12 C7 C25 180.000 0.0 1 +JR8 const_12 C7 C8 C9 C10 0.000 0.0 1 +JR8 const_13 C25 C7 C8 C9 180.000 0.0 1 +JR8 sp3_sp3_3 N2 C23 C24 C25 180.000 10.0 3 +JR8 sp3_sp3_4 C6 N2 C23 C24 120.000 10.0 6 +JR8 sp2_sp3_4 C13 C14 C21 H1 150.000 20.0 6 +JR8 const_14 C21 C14 C15 C20 0.000 0.0 1 +JR8 sp2_sp3_5 O3 C6 N2 C23 0.000 20.0 2 +JR8 sp2_sp3_6 C14 C15 C20 H4 150.000 20.0 6 +JR8 const_15 C20 C15 C16 C19 0.000 0.0 1 +JR8 sp2_sp3_7 C15 C16 C19 H7 150.000 20.0 6 +JR8 const_16 C19 C16 C17 C18 0.000 0.0 1 +JR8 sp2_sp3_8 C13 C17 C18 H13 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JR8 chir_1 S1 O1 O2 N3 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JR8 plan-5 IR1 0.060 +JR8 plan-5 N1 0.060 +JR8 plan-5 C1 0.060 +JR8 plan-5 C5 0.060 +JR8 plan-1 C1 0.020 +JR8 plan-1 C2 0.020 +JR8 plan-1 C3 0.020 +JR8 plan-1 C4 0.020 +JR8 plan-1 C5 0.020 +JR8 plan-1 C6 0.020 +JR8 plan-1 H16 0.020 +JR8 plan-1 H17 0.020 +JR8 plan-1 H19 0.020 +JR8 plan-1 N1 0.020 +JR8 plan-1 O5 0.020 +JR8 plan-2 C13 0.020 +JR8 plan-2 C14 0.020 +JR8 plan-2 C15 0.020 +JR8 plan-2 C16 0.020 +JR8 plan-2 C17 0.020 +JR8 plan-2 C18 0.020 +JR8 plan-2 C19 0.020 +JR8 plan-2 C20 0.020 +JR8 plan-2 C21 0.020 +JR8 plan-2 C22 0.020 +JR8 plan-3 C10 0.020 +JR8 plan-3 C11 0.020 +JR8 plan-3 C12 0.020 +JR8 plan-3 C25 0.020 +JR8 plan-3 C7 0.020 +JR8 plan-3 C8 0.020 +JR8 plan-3 C9 0.020 +JR8 plan-3 H22 0.020 +JR8 plan-3 H23 0.020 +JR8 plan-3 H24 0.020 +JR8 plan-3 H25 0.020 +JR8 plan-3 S1 0.020 +JR8 plan-4 C5 0.020 +JR8 plan-4 C6 0.020 +JR8 plan-4 N2 0.020 +JR8 plan-4 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JR8 ring-1 N1 YES +JR8 ring-1 C1 YES +JR8 ring-1 C2 YES +JR8 ring-1 C5 YES +JR8 ring-1 C3 YES +JR8 ring-1 C4 YES +JR8 ring-2 C13 YES +JR8 ring-2 C14 YES +JR8 ring-2 C15 YES +JR8 ring-2 C16 YES +JR8 ring-2 C17 YES +JR8 ring-3 C10 YES +JR8 ring-3 C11 YES +JR8 ring-3 C12 YES +JR8 ring-3 C9 YES +JR8 ring-3 C8 YES +JR8 ring-3 C7 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JR8 acedrg 311 'dictionary generator' +JR8 'acedrg_database' 12 'data source' +JR8 rdkit 2019.09.1 'Chemoinformatics tool' +JR8 servalcat 0.4.93 'optimization tool' +JR8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JSC.cif b/j/JSC.cif index e87b24e1f8..9d4b95a4dc 100644 --- a/j/JSC.cif +++ b/j/JSC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level JSC JSC . NON-POLYMER 54 31 . data_comp_JSC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,71 +20,71 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JSC RU RU RU RU 3.00 -7.209 12.998 -38.906 -JSC C11 C11 C CR15 0 -6.574 14.260 -37.260 -JSC C12 C12 C CR15 0 -5.524 14.141 -38.154 -JSC C13 C13 C CSP -2 -5.936 14.693 -39.373 -JSC C14 C14 C CR15 0 -7.249 15.148 -39.201 -JSC C15 C15 C CR15 0 -7.624 14.872 -37.899 -JSC C16 C16 C CR15 0 -6.747 10.902 -39.229 -JSC C17 C17 C CR15 0 -7.799 11.000 -38.300 -JSC C18 C18 C CR5 -1 -8.890 11.615 -38.923 -JSC C19 C19 C CR15 0 -8.520 11.896 -40.247 -JSC C20 C20 C CR15 0 -7.196 11.461 -40.441 -JSC C24 C24 C C 0 -10.174 11.870 -38.245 -JSC C25 C25 C CH2 0 -11.111 12.923 -38.798 -JSC C26 C26 C CH2 0 -12.376 13.177 -37.978 -JSC C27 C27 C C 0 -12.149 14.065 -36.773 -JSC O28 O28 O O 0 -10.458 11.223 -37.247 -JSC O29 O29 O O 0 -12.399 15.278 -36.848 -JSC N30 N30 N NH1 0 -11.609 13.489 -35.680 -JSC C31 C31 C CH1 0 -10.897 14.197 -34.619 -JSC C32 C32 C C 0 -9.381 14.072 -34.863 -JSC N33 N33 N N31 0 -12.741 14.008 -32.903 -JSC C34 C34 C CH1 0 -11.314 13.766 -33.190 -JSC O38 O38 O O 0 -8.906 12.934 -35.091 -JSC S49 S49 S S2 0 -10.384 14.698 -31.916 -JSC C50 C50 C CT 0 -11.894 15.342 -31.064 -JSC C51 C51 C CH1 0 -12.995 15.269 -32.186 -JSC C52 C52 C CH3 0 -11.580 16.772 -30.628 -JSC C53 C53 C CH3 0 -12.092 14.439 -29.843 -JSC C63 C63 C C 0 -14.446 15.322 -31.668 -JSC O64 O64 O O 0 -15.068 14.250 -31.479 -JSC O65 O65 O OC -1 -14.910 16.469 -31.472 -JSC O67 O67 O OC -1 -8.702 15.125 -34.813 -JSC H60 H60 H H 0 -6.601 13.980 -36.360 -JSC H61 H61 H H 0 -4.694 13.770 -38.001 -JSC H62 H62 H H 0 -7.752 15.555 -39.857 -JSC H63 H63 H H 0 -8.451 15.058 -37.488 -JSC H64 H64 H H 0 -5.897 10.533 -39.068 -JSC H65 H65 H H 0 -7.780 10.705 -37.405 -JSC H66 H66 H H 0 -9.064 12.309 -40.898 -JSC H67 H67 H H 0 -6.700 11.532 -41.238 -JSC H10 H10 H H 0 -11.377 12.656 -39.704 -JSC H11 H11 H H 0 -10.617 13.767 -38.878 -JSC H12 H12 H H 0 -12.743 12.318 -37.686 -JSC H13 H13 H H 0 -13.038 13.599 -38.561 -JSC H14 H14 H H 0 -11.619 12.613 -35.654 -JSC H15 H15 H H 0 -11.112 15.162 -34.686 -JSC H16 H16 H H 0 -13.144 13.306 -32.551 -JSC H18 H18 H H 0 -11.109 12.806 -33.067 -JSC H19 H19 H H 0 -12.869 16.014 -32.822 -JSC H20 H20 H H 0 -12.341 17.145 -30.147 -JSC H21 H21 H H 0 -11.395 17.322 -31.411 -JSC H22 H22 H H 0 -10.797 16.776 -30.047 -JSC H23 H23 H H 0 -11.279 14.431 -29.304 -JSC H24 H24 H H 0 -12.287 13.531 -30.137 -JSC H25 H25 H H 0 -12.834 14.768 -29.303 +JSC RU RU RU RU 3.00 -7.059 13.120 -38.805 +JSC C11 C11 C CR15 0 -6.301 13.675 -36.851 +JSC C12 C12 C CR15 0 -5.305 13.855 -37.756 +JSC C13 C13 C CSP -2 -5.724 14.824 -38.673 +JSC C14 C14 C CR15 0 -7.009 15.233 -38.306 +JSC C15 C15 C CR15 0 -7.368 14.539 -37.197 +JSC C16 C16 C CR15 0 -6.709 11.265 -39.876 +JSC C17 C17 C CR15 0 -7.734 11.061 -38.935 +JSC C18 C18 C CR5 -1 -8.808 11.902 -39.250 +JSC C19 C19 C CR15 0 -8.451 12.628 -40.398 +JSC C20 C20 C CR15 0 -7.155 12.241 -40.788 +JSC C24 C24 C C 0 -10.060 11.944 -38.471 +JSC C25 C25 C CH2 0 -11.198 12.865 -38.861 +JSC C26 C26 C CH2 0 -12.118 13.287 -37.716 +JSC C27 C27 C C 0 -11.449 14.080 -36.610 +JSC O28 O28 O O 0 -10.193 11.201 -37.509 +JSC O29 O29 O O 0 -10.983 15.206 -36.854 +JSC N30 N30 N NH1 0 -11.387 13.516 -35.385 +JSC C31 C31 C CH1 0 -10.842 14.170 -34.197 +JSC C32 C32 C C 0 -9.310 14.012 -34.159 +JSC N33 N33 N N31 0 -12.972 13.976 -32.883 +JSC C34 C34 C CH1 0 -11.521 13.712 -32.882 +JSC O38 O38 O O 0 -8.827 12.867 -34.324 +JSC S49 S49 S S2 0 -10.848 14.584 -31.417 +JSC C50 C50 C CT 0 -12.506 15.112 -30.791 +JSC C51 C51 C CH1 0 -13.357 15.172 -32.113 +JSC C52 C52 C CH3 0 -12.315 16.479 -30.137 +JSC C53 C53 C CH3 0 -12.926 14.074 -29.747 +JSC C63 C63 C C 0 -14.883 15.215 -31.896 +JSC O64 O64 O O 0 -15.534 14.144 -31.920 +JSC O65 O65 O OC -1 -15.373 16.352 -31.710 +JSC O67 O67 O OC -1 -8.632 15.047 -33.962 +JSC H60 H60 H H 0 -6.284 13.079 -36.123 +JSC H61 H61 H H 0 -4.479 13.402 -37.757 +JSC H62 H62 H H 0 -7.539 15.877 -38.744 +JSC H63 H63 H H 0 -8.186 14.621 -36.742 +JSC H64 H64 H H 0 -5.876 10.828 -39.894 +JSC H65 H65 H H 0 -7.707 10.461 -38.208 +JSC H66 H66 H H 0 -8.985 13.270 -40.835 +JSC H67 H67 H H 0 -6.674 12.575 -41.524 +JSC H10 H10 H H 0 -11.738 12.419 -39.547 +JSC H11 H11 H H 0 -10.822 13.674 -39.268 +JSC H12 H12 H H 0 -12.528 12.482 -37.342 +JSC H13 H13 H H 0 -12.837 13.831 -38.096 +JSC H14 H14 H H 0 -11.674 12.691 -35.308 +JSC H15 H15 H H 0 -11.028 15.141 -34.268 +JSC H16 H16 H H 0 -13.452 13.258 -32.700 +JSC H18 H18 H H 0 -11.360 12.745 -32.752 +JSC H19 H19 H H 0 -13.099 15.969 -32.636 +JSC H20 H20 H H 0 -13.164 16.797 -29.781 +JSC H21 H21 H H 0 -11.985 17.116 -30.797 +JSC H22 H22 H H 0 -11.666 16.411 -29.412 +JSC H23 H23 H H 0 -12.240 14.002 -29.058 +JSC H24 H24 H H 0 -13.037 13.206 -30.176 +JSC H25 H25 H H 0 -13.770 14.338 -29.337 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -JSC C11 C[5](C[5]C[5]H)2(H){1|H<1>} -JSC C12 C[5](C[5]C[5]H)(C[5]C[5])(H){2|H<1>} -JSC C13 C[5](C[5]C[5]H)2{2|H<1>} -JSC C14 C[5](C[5]C[5]H)(C[5]C[5])(H){2|H<1>} -JSC C15 C[5](C[5]C[5]H)2(H){1|H<1>} +JSC C11 C[5a](C[5a]C[5a]H)2(H){1|H<1>} +JSC C12 C[5a](C[5a]C[5a]H)(C[5a]C[5a])(H){2|H<1>} +JSC C13 C[5a](C[5a]C[5a]H)2{2|H<1>} +JSC C14 C[5a](C[5a]C[5a]H)(C[5a]C[5a])(H){2|H<1>} +JSC C15 C[5a](C[5a]C[5a]H)2(H){1|H<1>} JSC C16 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} JSC C17 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} JSC C18 C[5a](C[5a]C[5a]H)2(CCO){2|H<1>} @@ -112,10 +111,10 @@ JSC C63 C(C[5]C[5]N[5]H)(O)2 JSC O64 O(CC[5]O) JSC O65 O(CC[5]O) JSC O67 O(CCO) -JSC H60 H(C[5]C[5]2) -JSC H61 H(C[5]C[5]2) -JSC H62 H(C[5]C[5]2) -JSC H63 H(C[5]C[5]2) +JSC H60 H(C[5a]C[5a]2) +JSC H61 H(C[5a]C[5a]2) +JSC H62 H(C[5a]C[5a]2) +JSC H63 H(C[5a]C[5a]2) JSC H64 H(C[5a]C[5a]2) JSC H65 H(C[5a]C[5a]2) JSC H66 H(C[5a]C[5a]2) @@ -146,21 +145,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JSC RU C11 SING n 2.18 0.03 2.18 0.03 -JSC RU C12 SING n 2.18 0.03 2.18 0.03 -JSC RU C13 SING n 2.18 0.03 2.18 0.03 -JSC RU C14 SING n 2.18 0.03 2.18 0.03 -JSC RU C15 SING n 2.18 0.03 2.18 0.03 -JSC RU C16 SING n 2.18 0.03 2.18 0.03 -JSC RU C17 SING n 2.18 0.03 2.18 0.03 -JSC RU C18 SING n 2.18 0.03 2.18 0.03 -JSC RU C19 SING n 2.18 0.03 2.18 0.03 -JSC RU C20 SING n 2.18 0.03 2.18 0.03 -JSC C11 C12 DOUBLE n 1.376 0.0200 1.376 0.0200 -JSC C11 C15 SINGLE n 1.363 0.0200 1.363 0.0200 -JSC C12 C13 SINGLE n 1.395 0.0200 1.395 0.0200 -JSC C13 C14 SINGLE n 1.395 0.0200 1.395 0.0200 -JSC C14 C15 DOUBLE n 1.376 0.0200 1.376 0.0200 +JSC RU C11 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C12 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C13 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C14 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C15 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C16 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C17 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C18 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C19 SINGLE n 2.18 0.03 2.18 0.03 +JSC RU C20 SINGLE n 2.18 0.03 2.18 0.03 +JSC C11 C12 DOUBLE y 1.349 0.0200 1.349 0.0200 +JSC C11 C15 SINGLE y 1.411 0.0182 1.411 0.0182 +JSC C12 C13 SINGLE y 1.391 0.0200 1.391 0.0200 +JSC C13 C14 SINGLE y 1.391 0.0200 1.391 0.0200 +JSC C14 C15 DOUBLE y 1.349 0.0200 1.349 0.0200 JSC C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 JSC C16 C20 SINGLE y 1.411 0.0182 1.411 0.0182 JSC C17 C18 SINGLE y 1.390 0.0153 1.390 0.0153 @@ -188,10 +187,10 @@ JSC C50 C53 SINGLE n 1.523 0.0100 1.523 0.0100 JSC C51 C63 SINGLE n 1.536 0.0100 1.536 0.0100 JSC C63 O64 DOUBLE n 1.252 0.0117 1.252 0.0117 JSC C63 O65 SINGLE n 1.252 0.0117 1.252 0.0117 -JSC C11 H60 SINGLE n 1.085 0.0150 0.943 0.0180 -JSC C12 H61 SINGLE n 1.085 0.0150 0.922 0.0200 -JSC C14 H62 SINGLE n 1.085 0.0150 0.922 0.0200 -JSC C15 H63 SINGLE n 1.085 0.0150 0.943 0.0180 +JSC C11 H60 SINGLE n 1.085 0.0150 0.941 0.0156 +JSC C12 H61 SINGLE n 1.085 0.0150 0.942 0.0200 +JSC C14 H62 SINGLE n 1.085 0.0150 0.942 0.0200 +JSC C15 H63 SINGLE n 1.085 0.0150 0.941 0.0156 JSC C16 H64 SINGLE n 1.085 0.0150 0.941 0.0156 JSC C17 H65 SINGLE n 1.085 0.0150 0.943 0.0157 JSC C19 H66 SINGLE n 1.085 0.0150 0.943 0.0157 @@ -219,19 +218,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JSC C12 C11 C15 108.235 2.94 -JSC C12 C11 H60 127.923 3.00 -JSC C15 C11 H60 123.842 3.00 -JSC C11 C12 C13 107.869 3.00 -JSC C11 C12 H61 127.569 3.00 -JSC C13 C12 H61 124.562 3.00 -JSC C12 C13 C14 107.793 3.00 -JSC C13 C14 C15 107.869 3.00 -JSC C13 C14 H62 124.562 3.00 -JSC C15 C14 H62 127.569 3.00 -JSC C11 C15 C14 108.235 2.94 -JSC C11 C15 H63 123.842 3.00 -JSC C14 C15 H63 127.923 3.00 +JSC C12 C11 C15 108.279 3.00 +JSC C12 C11 H60 125.737 3.00 +JSC C15 C11 H60 125.984 2.30 +JSC C11 C12 C13 107.814 3.00 +JSC C11 C12 H61 125.643 3.00 +JSC C13 C12 H61 126.543 1.50 +JSC C12 C13 C14 107.814 3.00 +JSC C13 C14 C15 107.814 3.00 +JSC C13 C14 H62 126.543 1.50 +JSC C15 C14 H62 125.643 3.00 +JSC C11 C15 C14 108.279 3.00 +JSC C11 C15 H63 125.984 2.30 +JSC C14 C15 H63 125.737 3.00 JSC C17 C16 C20 108.006 1.50 JSC C17 C16 H64 125.997 2.30 JSC C20 C16 H64 125.997 2.30 @@ -314,51 +313,51 @@ JSC H24 C53 H25 109.345 1.79 JSC C51 C63 O64 117.202 3.00 JSC C51 C63 O65 117.202 3.00 JSC O64 C63 O65 125.597 1.52 -JSC C18 RU C19 38.456 3.598 -JSC C18 RU C11 126.204 5.731 -JSC C18 RU C12 159.585 6.968 -JSC C18 RU C13 159.585 6.968 -JSC C18 RU C15 112.144 3.895 -JSC C18 RU C16 64.366 3.069 -JSC C18 RU C17 38.456 3.598 -JSC C18 RU C20 64.366 3.069 -JSC C18 RU C14 126.204 5.731 -JSC C19 RU C11 159.585 6.968 -JSC C19 RU C12 159.585 6.968 -JSC C19 RU C13 126.204 5.731 -JSC C19 RU C15 126.204 5.731 -JSC C19 RU C16 64.366 3.069 -JSC C19 RU C17 64.366 3.069 -JSC C19 RU C20 38.456 3.598 -JSC C19 RU C14 112.144 3.895 -JSC C11 RU C12 38.456 3.598 -JSC C11 RU C13 64.366 3.069 -JSC C11 RU C15 38.456 3.598 -JSC C11 RU C16 126.204 5.731 -JSC C11 RU C17 112.144 3.895 -JSC C11 RU C20 159.585 6.968 -JSC C11 RU C14 64.366 3.069 -JSC C12 RU C13 38.456 3.598 -JSC C12 RU C15 64.366 3.069 -JSC C12 RU C16 112.144 3.895 -JSC C12 RU C17 126.204 5.731 -JSC C12 RU C20 126.204 5.731 -JSC C12 RU C14 64.366 3.069 -JSC C13 RU C15 64.366 3.069 -JSC C13 RU C16 126.204 5.731 -JSC C13 RU C17 159.585 6.968 -JSC C13 RU C20 112.144 3.895 -JSC C13 RU C14 38.456 3.598 -JSC C15 RU C16 159.585 6.968 -JSC C15 RU C17 126.204 5.731 -JSC C15 RU C20 159.585 6.968 -JSC C15 RU C14 38.456 3.598 -JSC C16 RU C17 38.456 3.598 -JSC C16 RU C20 38.456 3.598 -JSC C16 RU C14 159.585 6.968 -JSC C17 RU C20 64.366 3.069 -JSC C17 RU C14 159.585 6.968 -JSC C20 RU C14 126.204 5.731 +JSC C18 RU C19 38.46 3.6 +JSC C18 RU C11 126.2 5.73 +JSC C18 RU C12 159.59 6.97 +JSC C18 RU C13 159.59 6.97 +JSC C18 RU C15 112.14 3.9 +JSC C18 RU C16 64.37 3.07 +JSC C18 RU C17 38.46 3.6 +JSC C18 RU C20 64.37 3.07 +JSC C18 RU C14 126.2 5.73 +JSC C19 RU C11 159.59 6.97 +JSC C19 RU C12 159.59 6.97 +JSC C19 RU C13 126.2 5.73 +JSC C19 RU C15 126.2 5.73 +JSC C19 RU C16 64.37 3.07 +JSC C19 RU C17 64.37 3.07 +JSC C19 RU C20 38.46 3.6 +JSC C19 RU C14 112.14 3.9 +JSC C11 RU C12 38.46 3.6 +JSC C11 RU C13 64.37 3.07 +JSC C11 RU C15 38.46 3.6 +JSC C11 RU C16 126.2 5.73 +JSC C11 RU C17 112.14 3.9 +JSC C11 RU C20 159.59 6.97 +JSC C11 RU C14 64.37 3.07 +JSC C12 RU C13 38.46 3.6 +JSC C12 RU C15 64.37 3.07 +JSC C12 RU C16 112.14 3.9 +JSC C12 RU C17 126.2 5.73 +JSC C12 RU C20 126.2 5.73 +JSC C12 RU C14 64.37 3.07 +JSC C13 RU C15 64.37 3.07 +JSC C13 RU C16 126.2 5.73 +JSC C13 RU C17 159.59 6.97 +JSC C13 RU C20 112.14 3.9 +JSC C13 RU C14 38.46 3.6 +JSC C15 RU C16 159.59 6.97 +JSC C15 RU C17 126.2 5.73 +JSC C15 RU C20 159.59 6.97 +JSC C15 RU C14 38.46 3.6 +JSC C16 RU C17 38.46 3.6 +JSC C16 RU C20 38.46 3.6 +JSC C16 RU C14 159.59 6.97 +JSC C17 RU C20 64.37 3.07 +JSC C17 RU C14 159.59 6.97 +JSC C20 RU C14 126.2 5.73 loop_ _chem_comp_tor.comp_id @@ -370,42 +369,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JSC sp2_sp2_1 C15 C11 C12 C13 0.000 5.0 1 -JSC sp2_sp2_4 H60 C11 C12 H61 0.000 5.0 1 -JSC sp2_sp2_25 C12 C11 C15 C14 0.000 5.0 1 -JSC sp2_sp2_28 H60 C11 C15 H63 0.000 5.0 1 -JSC sp2_sp3_5 O28 C24 C25 C26 -60.000 20.0 6 -JSC sp3_sp3_22 C24 C25 C26 C27 180.000 10.0 3 -JSC sp2_sp3_8 O29 C27 C26 C25 120.000 20.0 6 -JSC sp2_sp2_37 C26 C27 N30 C31 180.000 5.0 2 -JSC sp2_sp2_40 O29 C27 N30 H14 180.000 5.0 2 -JSC sp2_sp3_13 C27 N30 C31 C32 0.000 20.0 6 -JSC sp2_sp3_19 O38 C32 C31 N30 0.000 20.0 6 -JSC sp3_sp3_31 N30 C31 C34 N33 180.000 10.0 3 -JSC sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 -JSC sp3_sp3_42 C63 C51 N33 C34 60.000 10.0 3 -JSC other_tor_1 C14 C13 C12 C11 0.000 20.0 1 -JSC sp3_sp3_8 C31 C34 S49 C50 180.000 10.0 3 -JSC sp3_sp3_12 C52 C50 S49 C34 180.000 10.0 3 -JSC sp3_sp3_17 C52 C50 C51 C63 -60.000 10.0 3 -JSC sp3_sp3_52 C53 C50 C52 H20 -60.000 10.0 3 -JSC sp3_sp3_61 C52 C50 C53 H23 -60.000 10.0 3 -JSC sp2_sp3_25 O64 C63 C51 N33 0.000 20.0 6 -JSC other_tor_3 C12 C13 C14 C15 0.000 20.0 1 -JSC sp2_sp2_5 C13 C14 C15 C11 0.000 5.0 1 -JSC sp2_sp2_8 H62 C14 C15 H63 0.000 5.0 1 -JSC const_sp2_sp2_9 C20 C16 C17 C18 0.000 0.0 1 -JSC const_12 H64 C16 C17 H65 0.000 0.0 1 -JSC const_29 C17 C16 C20 C19 0.000 0.0 1 -JSC const_32 H64 C16 C20 H67 0.000 0.0 1 -JSC const_13 C16 C17 C18 C19 0.000 0.0 1 -JSC const_16 H65 C17 C18 C24 0.000 0.0 1 -JSC sp2_sp2_33 C17 C18 C24 C25 180.000 5.0 2 -JSC sp2_sp2_36 C19 C18 C24 O28 180.000 5.0 2 -JSC const_17 C17 C18 C19 C20 0.000 0.0 1 -JSC const_20 C24 C18 C19 H66 0.000 0.0 1 -JSC const_21 C18 C19 C20 C16 0.000 0.0 1 -JSC const_24 H66 C19 C20 H67 0.000 0.0 1 +JSC const_0 C15 C11 C12 C13 0.000 0.0 1 +JSC const_1 C12 C11 C15 C14 0.000 0.0 1 +JSC sp2_sp3_1 O28 C24 C25 C26 -60.000 20.0 6 +JSC sp3_sp3_1 C24 C25 C26 C27 180.000 10.0 3 +JSC sp2_sp3_2 O29 C27 C26 C25 120.000 20.0 6 +JSC sp2_sp2_1 C26 C27 N30 C31 180.000 5.0 2 +JSC sp2_sp3_3 C27 N30 C31 C32 0.000 20.0 6 +JSC sp2_sp3_4 O38 C32 C31 N30 0.000 20.0 6 +JSC sp3_sp3_2 N30 C31 C34 N33 180.000 10.0 3 +JSC sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSC sp3_sp3_4 C63 C51 N33 C34 60.000 10.0 3 +JSC const_2 C14 C13 C12 C11 0.000 0.0 1 +JSC sp3_sp3_5 C31 C34 S49 C50 180.000 10.0 3 +JSC sp3_sp3_6 C52 C50 S49 C34 180.000 10.0 3 +JSC sp3_sp3_7 C52 C50 C51 C63 -60.000 10.0 3 +JSC sp3_sp3_8 C53 C50 C52 H20 -60.000 10.0 3 +JSC sp3_sp3_9 C52 C50 C53 H23 -60.000 10.0 3 +JSC sp2_sp3_5 O64 C63 C51 N33 0.000 20.0 6 +JSC const_3 C12 C13 C14 C15 0.000 0.0 1 +JSC const_4 C13 C14 C15 C11 0.000 0.0 1 +JSC const_5 C20 C16 C17 C18 0.000 0.0 1 +JSC const_6 C17 C16 C20 C19 0.000 0.0 1 +JSC const_7 C16 C17 C18 C24 180.000 0.0 1 +JSC sp2_sp2_2 C17 C18 C24 C25 180.000 5.0 2 +JSC const_8 C24 C18 C19 C20 180.000 0.0 1 +JSC const_9 C18 C19 C20 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -416,73 +405,66 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign JSC chir_1 C31 N30 C34 C32 negative -JSC chir_2 C34 S49 N33 C31 negative -JSC chir_3 C51 N33 C50 C63 positive +JSC chir_2 N33 C34 C51 H16 both +JSC chir_3 C34 S49 N33 C31 negative JSC chir_4 C50 S49 C51 C52 both -JSC chir_5 N33 C34 C51 H16 both +JSC chir_5 C51 N33 C50 C63 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -JSC plan-1 C16 0.020 -JSC plan-1 C17 0.020 -JSC plan-1 C18 0.020 -JSC plan-1 C19 0.020 -JSC plan-1 C20 0.020 -JSC plan-1 C24 0.020 -JSC plan-1 H64 0.020 -JSC plan-1 H65 0.020 -JSC plan-1 H66 0.020 -JSC plan-1 H67 0.020 -JSC plan-2 C11 0.020 -JSC plan-2 C12 0.020 -JSC plan-2 C15 0.020 -JSC plan-2 H60 0.020 -JSC plan-3 C11 0.020 -JSC plan-3 C12 0.020 -JSC plan-3 C13 0.020 -JSC plan-3 H61 0.020 -JSC plan-4 C13 0.020 -JSC plan-4 C14 0.020 -JSC plan-4 C15 0.020 -JSC plan-4 H62 0.020 -JSC plan-5 C11 0.020 -JSC plan-5 C14 0.020 -JSC plan-5 C15 0.020 -JSC plan-5 H63 0.020 -JSC plan-6 C18 0.020 -JSC plan-6 C24 0.020 -JSC plan-6 C25 0.020 -JSC plan-6 O28 0.020 -JSC plan-7 C26 0.020 -JSC plan-7 C27 0.020 -JSC plan-7 N30 0.020 -JSC plan-7 O29 0.020 -JSC plan-8 C27 0.020 -JSC plan-8 C31 0.020 -JSC plan-8 H14 0.020 -JSC plan-8 N30 0.020 -JSC plan-9 C31 0.020 -JSC plan-9 C32 0.020 -JSC plan-9 O38 0.020 -JSC plan-9 O67 0.020 -JSC plan-10 C51 0.020 -JSC plan-10 C63 0.020 -JSC plan-10 O64 0.020 -JSC plan-10 O65 0.020 +JSC plan-1 C11 0.020 +JSC plan-1 C12 0.020 +JSC plan-1 C13 0.020 +JSC plan-1 C14 0.020 +JSC plan-1 C15 0.020 +JSC plan-1 H60 0.020 +JSC plan-1 H61 0.020 +JSC plan-1 H62 0.020 +JSC plan-1 H63 0.020 +JSC plan-2 C16 0.020 +JSC plan-2 C17 0.020 +JSC plan-2 C18 0.020 +JSC plan-2 C19 0.020 +JSC plan-2 C20 0.020 +JSC plan-2 C24 0.020 +JSC plan-2 H64 0.020 +JSC plan-2 H65 0.020 +JSC plan-2 H66 0.020 +JSC plan-2 H67 0.020 +JSC plan-3 C18 0.020 +JSC plan-3 C24 0.020 +JSC plan-3 C25 0.020 +JSC plan-3 O28 0.020 +JSC plan-4 C26 0.020 +JSC plan-4 C27 0.020 +JSC plan-4 N30 0.020 +JSC plan-4 O29 0.020 +JSC plan-5 C27 0.020 +JSC plan-5 C31 0.020 +JSC plan-5 H14 0.020 +JSC plan-5 N30 0.020 +JSC plan-6 C31 0.020 +JSC plan-6 C32 0.020 +JSC plan-6 O38 0.020 +JSC plan-6 O67 0.020 +JSC plan-7 C51 0.020 +JSC plan-7 C63 0.020 +JSC plan-7 O64 0.020 +JSC plan-7 O65 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -JSC ring-1 C11 NO -JSC ring-1 C12 NO -JSC ring-1 C13 NO -JSC ring-1 C14 NO -JSC ring-1 C15 NO +JSC ring-1 C11 YES +JSC ring-1 C12 YES +JSC ring-1 C13 YES +JSC ring-1 C14 YES +JSC ring-1 C15 YES JSC ring-2 N33 NO JSC ring-2 C34 NO JSC ring-2 S49 NO @@ -499,14 +481,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JSC acedrg 289 "dictionary generator" -JSC acedrg_database 12 "data source" -JSC rdkit 2019.09.1 "Chemoinformatics tool" -JSC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JSC servalcat 0.4.62 'optimization tool' +JSC acedrg 311 'dictionary generator' +JSC 'acedrg_database' 12 'data source' +JSC rdkit 2019.09.1 'Chemoinformatics tool' +JSC servalcat 0.4.93 'optimization tool' +JSC metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JSD.cif b/j/JSD.cif index 3a4b8c065a..80d1256abf 100644 --- a/j/JSD.cif +++ b/j/JSD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level JSD JSD . NON-POLYMER 53 28 . data_comp_JSD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,60 +20,60 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JSD RU RU RU RU 2.00 12.490 5.048 -10.814 -JSD C11 C11 C CR15 0 14.398 4.628 -11.769 -JSD C12 C12 C CR15 -1 14.597 4.737 -10.373 -JSD C13 C13 C CR15 0 13.841 3.722 -9.743 -JSD C14 C14 C CR15 0 13.174 2.985 -10.749 -JSD C15 C15 C CR15 0 13.519 3.545 -12.001 -JSD C16 C16 C CR15 0 11.559 6.877 -11.533 -JSD C17 C17 C CR15 0 10.679 5.802 -11.754 -JSD C18 C18 C CR5 -1 10.345 5.242 -10.515 -JSD C19 C19 C CR15 0 11.009 5.971 -9.524 -JSD C20 C20 C CR15 0 11.764 6.983 -10.143 -JSD C24 C24 C C 0 9.452 4.103 -10.239 -JSD C25 C25 C CH2 0 9.114 3.061 -11.279 -JSD C26 C26 C CH2 0 7.764 3.295 -11.950 -JSD C27 C27 C C 0 7.517 2.461 -13.191 -JSD O28 O28 O O 0 8.954 3.971 -9.132 -JSD O29 O29 O O 0 8.142 2.703 -14.235 -JSD N30 N30 N NH1 0 6.566 1.489 -13.123 -JSD C31 C31 C CH2 0 6.077 0.746 -14.283 -JSD N33 N33 N N31 0 3.660 0.521 -13.688 -JSD C34 C34 C CH1 0 4.901 -0.192 -14.044 -JSD S49 S49 S S2 0 5.226 -1.378 -12.686 -JSD C50 C50 C CT 0 3.545 -1.160 -11.939 -JSD C51 C51 C CH1 0 3.255 0.350 -12.283 -JSD C52 C52 C CH3 0 2.607 -2.216 -12.530 -JSD C53 C53 C CH3 0 3.727 -1.388 -10.437 -JSD C63 C63 C C 0 1.790 0.783 -12.078 -JSD O64 O64 O O 0 0.995 0.721 -13.044 -JSD O65 O65 O OC -1 1.497 1.181 -10.927 -JSD H31 H31 H H 0 14.783 5.178 -12.427 -JSD H32 H32 H H 0 15.138 5.374 -9.940 -JSD H33 H33 H H 0 13.790 3.565 -8.817 -JSD H34 H34 H H 0 12.602 2.252 -10.610 -JSD H35 H35 H H 0 13.216 3.249 -12.841 -JSD H46 H46 H H 0 11.941 7.427 -12.194 -JSD H47 H47 H H 0 10.369 5.506 -12.594 -JSD H49 H49 H H 0 10.957 5.803 -8.597 -JSD H50 H50 H H 0 12.308 7.615 -9.709 -JSD H10 H10 H H 0 9.108 2.177 -10.853 -JSD H11 H11 H H 0 9.815 3.054 -11.965 -JSD H12 H12 H H 0 7.706 4.241 -12.193 -JSD H13 H13 H H 0 7.062 3.116 -11.293 -JSD H14 H14 H H 0 6.208 1.307 -12.348 -JSD H15 H15 H H 0 6.823 0.220 -14.651 -JSD H16 H16 H H 0 5.820 1.393 -14.978 -JSD H17 H17 H H 0 3.009 0.379 -14.268 -JSD H19 H19 H H 0 4.752 -0.725 -14.863 -JSD H20 H20 H H 0 3.829 0.932 -11.727 -JSD H21 H21 H H 0 2.982 -3.106 -12.392 -JSD H22 H22 H H 0 2.500 -2.061 -13.485 -JSD H23 H23 H H 0 1.734 -2.162 -12.098 -JSD H24 H24 H H 0 2.877 -1.260 -9.978 -JSD H25 H25 H H 0 4.381 -0.757 -10.085 -JSD H26 H26 H H 0 4.047 -2.295 -10.276 +JSD RU RU RU RU 2.00 12.554 5.112 -10.752 +JSD C11 C11 C CR15 0 14.551 4.878 -11.581 +JSD C12 C12 C CR15 -1 14.651 5.043 -10.180 +JSD C13 C13 C CR15 0 13.971 3.968 -9.564 +JSD C14 C14 C CR15 0 13.451 3.138 -10.583 +JSD C15 C15 C CR15 0 13.809 3.700 -11.830 +JSD C16 C16 C CR15 0 11.476 6.806 -11.588 +JSD C17 C17 C CR15 0 10.742 5.631 -11.827 +JSD C18 C18 C CR5 -1 10.384 5.072 -10.592 +JSD C19 C19 C CR15 0 10.900 5.899 -9.588 +JSD C20 C20 C CR15 0 11.575 6.973 -10.194 +JSD C24 C24 C C 0 9.620 3.840 -10.322 +JSD C25 C25 C CH2 0 9.117 2.916 -11.407 +JSD C26 C26 C CH2 0 7.660 3.158 -11.791 +JSD C27 C27 C C 0 7.266 2.492 -13.093 +JSD O28 O28 O O 0 9.367 3.517 -9.172 +JSD O29 O29 O O 0 7.533 3.042 -14.171 +JSD N30 N30 N NH1 0 6.626 1.290 -13.020 +JSD C31 C31 C CH2 0 6.206 0.480 -14.162 +JSD N33 N33 N N31 0 3.751 0.443 -13.722 +JSD C34 C34 C CH1 0 4.960 -0.369 -13.954 +JSD S49 S49 S S2 0 5.110 -1.496 -12.518 +JSD C50 C50 C CT 0 3.383 -1.164 -11.936 +JSD C51 C51 C CH1 0 3.223 0.348 -12.351 +JSD C52 C52 C CH3 0 2.436 -2.183 -12.577 +JSD C53 C53 C CH3 0 3.415 -1.348 -10.418 +JSD C63 C63 C C 0 1.776 0.877 -12.286 +JSD O64 O64 O O 0 1.061 0.825 -13.313 +JSD O65 O65 O OC -1 1.415 1.338 -11.179 +JSD H31 H31 H H 0 14.915 5.451 -12.233 +JSD H32 H32 H H 0 15.093 5.745 -9.736 +JSD H33 H33 H H 0 13.881 3.829 -8.637 +JSD H34 H34 H H 0 12.953 2.350 -10.455 +JSD H35 H35 H H 0 13.592 3.352 -12.677 +JSD H46 H46 H H 0 11.835 7.379 -12.243 +JSD H47 H47 H H 0 10.525 5.279 -12.675 +JSD H49 H49 H H 0 10.806 5.754 -8.661 +JSD H50 H50 H H 0 12.012 7.677 -9.748 +JSD H10 H10 H H 0 9.213 1.989 -11.100 +JSD H11 H11 H H 0 9.679 3.022 -12.204 +JSD H12 H12 H H 0 7.518 4.122 -11.871 +JSD H13 H13 H H 0 7.090 2.828 -11.068 +JSD H14 H14 H H 0 6.462 0.953 -12.229 +JSD H15 H15 H H 0 6.949 -0.115 -14.412 +JSD H16 H16 H H 0 6.047 1.073 -14.931 +JSD H17 H17 H H 0 3.141 0.331 -14.350 +JSD H19 H19 H H 0 4.827 -0.936 -14.753 +JSD H20 H20 H H 0 3.784 0.913 -11.767 +JSD H21 H21 H H 0 2.743 -3.088 -12.380 +JSD H22 H22 H H 0 2.421 -2.055 -13.542 +JSD H23 H23 H H 0 1.535 -2.063 -12.226 +JSD H24 H24 H H 0 2.536 -1.153 -10.043 +JSD H25 H25 H H 0 4.072 -0.745 -10.026 +JSD H26 H26 H H 0 3.661 -2.267 -10.201 loop_ _chem_comp_acedrg.comp_id @@ -144,16 +143,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JSD RU C11 SING n 2.18 0.03 2.18 0.03 -JSD RU C12 SING n 2.18 0.03 2.18 0.03 -JSD RU C13 SING n 2.18 0.03 2.18 0.03 -JSD RU C14 SING n 2.18 0.03 2.18 0.03 -JSD RU C15 SING n 2.18 0.03 2.18 0.03 -JSD RU C16 SING n 2.18 0.03 2.18 0.03 -JSD RU C17 SING n 2.18 0.03 2.18 0.03 -JSD RU C18 SING n 2.18 0.03 2.18 0.03 -JSD RU C19 SING n 2.18 0.03 2.18 0.03 -JSD RU C20 SING n 2.18 0.03 2.18 0.03 +JSD RU C11 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C12 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C13 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C14 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C15 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C16 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C17 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C18 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C19 SINGLE n 2.18 0.03 2.18 0.03 +JSD RU C20 SINGLE n 2.18 0.03 2.18 0.03 JSD C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 JSD C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 JSD C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 @@ -310,51 +309,51 @@ JSD H25 C53 H26 109.345 1.79 JSD C51 C63 O64 117.202 3.00 JSD C51 C63 O65 117.202 3.00 JSD O64 C63 O65 125.597 1.52 -JSD C14 RU C15 38.456 3.598 -JSD C14 RU C11 64.366 3.069 -JSD C14 RU C12 64.366 3.069 -JSD C14 RU C16 159.585 6.968 -JSD C14 RU C17 126.204 5.731 -JSD C14 RU C18 112.144 3.895 -JSD C14 RU C13 38.456 3.598 -JSD C14 RU C19 126.204 5.731 -JSD C14 RU C20 159.585 6.968 -JSD C15 RU C11 38.456 3.598 -JSD C15 RU C12 64.366 3.069 -JSD C15 RU C16 126.204 5.731 -JSD C15 RU C17 112.144 3.895 -JSD C15 RU C18 126.204 5.731 -JSD C15 RU C13 64.366 3.069 -JSD C15 RU C19 159.585 6.968 -JSD C15 RU C20 159.585 6.968 -JSD C11 RU C12 38.456 3.598 -JSD C11 RU C16 112.144 3.895 -JSD C11 RU C17 126.204 5.731 -JSD C11 RU C18 159.585 6.968 -JSD C11 RU C13 64.366 3.069 -JSD C11 RU C19 159.585 6.968 -JSD C11 RU C20 126.204 5.731 -JSD C12 RU C16 126.204 5.731 -JSD C12 RU C17 159.585 6.968 -JSD C12 RU C18 159.585 6.968 -JSD C12 RU C13 38.456 3.598 -JSD C12 RU C19 126.204 5.731 -JSD C12 RU C20 112.144 3.895 -JSD C16 RU C17 38.456 3.598 -JSD C16 RU C18 64.366 3.069 -JSD C16 RU C13 159.585 6.968 -JSD C16 RU C19 64.366 3.069 -JSD C16 RU C20 38.456 3.598 -JSD C17 RU C18 38.456 3.598 -JSD C17 RU C13 159.585 6.968 -JSD C17 RU C19 64.366 3.069 -JSD C17 RU C20 64.366 3.069 -JSD C18 RU C13 126.204 5.731 -JSD C18 RU C19 38.456 3.598 -JSD C18 RU C20 64.366 3.069 -JSD C13 RU C19 112.144 3.895 -JSD C13 RU C20 126.204 5.731 -JSD C19 RU C20 38.456 3.598 +JSD C11 RU C12 38.46 3.6 +JSD C11 RU C13 64.37 3.07 +JSD C11 RU C14 64.37 3.07 +JSD C11 RU C15 38.46 3.6 +JSD C11 RU C16 112.14 3.9 +JSD C11 RU C17 126.2 5.73 +JSD C11 RU C18 159.59 6.97 +JSD C11 RU C19 159.59 6.97 +JSD C11 RU C20 126.2 5.73 +JSD C12 RU C13 38.46 3.6 +JSD C12 RU C14 64.37 3.07 +JSD C12 RU C15 64.37 3.07 +JSD C12 RU C16 126.2 5.73 +JSD C12 RU C17 159.59 6.97 +JSD C12 RU C18 159.59 6.97 +JSD C12 RU C19 126.2 5.73 +JSD C12 RU C20 112.14 3.9 +JSD C13 RU C14 38.46 3.6 +JSD C13 RU C15 64.37 3.07 +JSD C13 RU C16 159.59 6.97 +JSD C13 RU C17 159.59 6.97 +JSD C13 RU C18 126.2 5.73 +JSD C13 RU C19 112.14 3.9 +JSD C13 RU C20 126.2 5.73 +JSD C14 RU C15 38.46 3.6 +JSD C14 RU C16 159.59 6.97 +JSD C14 RU C17 126.2 5.73 +JSD C14 RU C18 112.14 3.9 +JSD C14 RU C19 126.2 5.73 +JSD C14 RU C20 159.59 6.97 +JSD C15 RU C16 126.2 5.73 +JSD C15 RU C17 112.14 3.9 +JSD C15 RU C18 126.2 5.73 +JSD C15 RU C19 159.59 6.97 +JSD C15 RU C20 159.59 6.97 +JSD C16 RU C17 38.46 3.6 +JSD C16 RU C18 64.37 3.07 +JSD C16 RU C19 64.37 3.07 +JSD C16 RU C20 38.46 3.6 +JSD C17 RU C18 38.46 3.6 +JSD C17 RU C19 64.37 3.07 +JSD C17 RU C20 64.37 3.07 +JSD C18 RU C19 38.46 3.6 +JSD C18 RU C20 64.37 3.07 +JSD C19 RU C20 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -366,43 +365,31 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JSD const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 -JSD const_sp2_sp2_4 H31 C11 C12 H32 0.000 0.0 1 -JSD const_33 C12 C11 C15 C14 0.000 0.0 1 -JSD const_36 H31 C11 C15 H35 0.000 0.0 1 -JSD sp2_sp3_5 O28 C24 C25 C26 -60.000 20.0 6 -JSD sp3_sp3_22 C24 C25 C26 C27 180.000 10.0 3 -JSD sp2_sp3_8 O29 C27 C26 C25 120.000 20.0 6 -JSD sp2_sp2_45 C26 C27 N30 C31 180.000 5.0 2 -JSD sp2_sp2_48 O29 C27 N30 H14 180.000 5.0 2 -JSD sp2_sp3_14 C27 N30 C31 C34 120.000 20.0 6 -JSD sp3_sp3_31 N30 C31 C34 N33 180.000 10.0 3 -JSD sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 -JSD sp3_sp3_42 C63 C51 N33 C34 60.000 10.0 3 -JSD sp3_sp3_8 C31 C34 S49 C50 180.000 10.0 3 -JSD const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -JSD const_sp2_sp2_8 H32 C12 C13 H33 0.000 0.0 1 -JSD sp3_sp3_12 C52 C50 S49 C34 180.000 10.0 3 -JSD sp3_sp3_17 C52 C50 C51 C63 -60.000 10.0 3 -JSD sp3_sp3_52 C53 C50 C52 H21 -60.000 10.0 3 -JSD sp3_sp3_61 C52 C50 C53 H24 -60.000 10.0 3 -JSD sp2_sp3_19 O64 C63 C51 N33 0.000 20.0 6 -JSD const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -JSD const_12 H33 C13 C14 H34 0.000 0.0 1 -JSD const_13 C13 C14 C15 C11 0.000 0.0 1 -JSD const_16 H34 C14 C15 H35 0.000 0.0 1 -JSD const_17 C20 C16 C17 C18 0.000 0.0 1 -JSD const_20 H46 C16 C17 H47 0.000 0.0 1 -JSD const_37 C17 C16 C20 C19 0.000 0.0 1 -JSD const_40 H46 C16 C20 H50 0.000 0.0 1 -JSD const_21 C16 C17 C18 C19 0.000 0.0 1 -JSD const_24 H47 C17 C18 C24 0.000 0.0 1 -JSD sp2_sp2_41 C17 C18 C24 C25 180.000 5.0 2 -JSD sp2_sp2_44 C19 C18 C24 O28 180.000 5.0 2 -JSD const_25 C17 C18 C19 C20 0.000 0.0 1 -JSD const_28 C24 C18 C19 H49 0.000 0.0 1 -JSD const_29 C18 C19 C20 C16 0.000 0.0 1 -JSD const_32 H49 C19 C20 H50 0.000 0.0 1 +JSD const_0 C15 C11 C12 C13 0.000 0.0 1 +JSD const_1 C12 C11 C15 C14 0.000 0.0 1 +JSD sp2_sp3_1 O28 C24 C25 C26 -60.000 20.0 6 +JSD sp3_sp3_1 C24 C25 C26 C27 180.000 10.0 3 +JSD sp2_sp3_2 O29 C27 C26 C25 120.000 20.0 6 +JSD sp2_sp2_1 C26 C27 N30 C31 180.000 5.0 2 +JSD sp2_sp3_3 C27 N30 C31 C34 120.000 20.0 6 +JSD sp3_sp3_2 N30 C31 C34 N33 180.000 10.0 3 +JSD sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSD sp3_sp3_4 C63 C51 N33 C34 60.000 10.0 3 +JSD sp3_sp3_5 C31 C34 S49 C50 180.000 10.0 3 +JSD const_2 C11 C12 C13 C14 0.000 0.0 1 +JSD sp3_sp3_6 C52 C50 S49 C34 180.000 10.0 3 +JSD sp3_sp3_7 C52 C50 C51 C63 -60.000 10.0 3 +JSD sp3_sp3_8 C53 C50 C52 H21 -60.000 10.0 3 +JSD sp3_sp3_9 C52 C50 C53 H24 -60.000 10.0 3 +JSD sp2_sp3_4 O64 C63 C51 N33 0.000 20.0 6 +JSD const_3 C12 C13 C14 C15 0.000 0.0 1 +JSD const_4 C13 C14 C15 C11 0.000 0.0 1 +JSD const_5 C20 C16 C17 C18 0.000 0.0 1 +JSD const_6 C17 C16 C20 C19 0.000 0.0 1 +JSD const_7 C16 C17 C18 C24 180.000 0.0 1 +JSD sp2_sp2_2 C17 C18 C24 C25 180.000 5.0 2 +JSD const_8 C24 C18 C19 C20 180.000 0.0 1 +JSD const_9 C18 C19 C20 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -412,10 +399,10 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -JSD chir_1 C34 S49 N33 C31 negative -JSD chir_2 C51 N33 C50 C63 positive +JSD chir_1 N33 C34 C51 H17 both +JSD chir_2 C34 S49 N33 C31 negative JSD chir_3 C50 S49 C51 C52 both -JSD chir_4 N33 C34 C51 H17 both +JSD chir_4 C51 N33 C50 C63 positive loop_ _chem_comp_plane_atom.comp_id @@ -485,14 +472,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JSD acedrg 289 "dictionary generator" -JSD acedrg_database 12 "data source" -JSD rdkit 2019.09.1 "Chemoinformatics tool" -JSD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JSD servalcat 0.4.62 'optimization tool' +JSD acedrg 311 'dictionary generator' +JSD 'acedrg_database' 12 'data source' +JSD rdkit 2019.09.1 'Chemoinformatics tool' +JSD servalcat 0.4.93 'optimization tool' +JSD metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JSE.cif b/j/JSE.cif index 813eb62e23..ca662a7d49 100644 --- a/j/JSE.cif +++ b/j/JSE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level JSE JSE . NON-POLYMER 55 31 . data_comp_JSE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,62 +20,62 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JSE RU RU RU RU 2.00 -20.468 14.781 -26.048 -JSE C11 C11 C CR15 0 -20.589 13.324 -27.658 -JSE C12 C12 C CR15 -1 -21.880 13.847 -27.414 -JSE C13 C13 C CR15 0 -21.844 15.237 -27.670 -JSE C14 C14 C CR15 0 -20.531 15.573 -28.073 -JSE C15 C15 C CR15 0 -19.755 14.391 -28.066 -JSE C16 C16 C CR15 0 -19.697 13.950 -24.190 -JSE C17 C17 C CR15 0 -18.866 15.010 -24.594 -JSE C18 C18 C CR5 -1 -19.628 16.184 -24.620 -JSE C19 C19 C CR15 0 -20.928 15.859 -24.225 -JSE C20 C20 C CR15 0 -20.982 14.479 -23.958 -JSE C24 C24 C C 0 -19.193 17.545 -24.980 -JSE C25 C25 C CH2 0 -18.079 17.793 -25.973 -JSE C26 C26 C CH2 0 -16.872 18.540 -25.406 -JSE C27 C27 C C 0 -16.419 18.121 -24.022 -JSE O28 O28 O O 0 -19.751 18.511 -24.483 -JSE O29 O29 O O 0 -15.609 17.191 -23.892 -JSE N30 N30 N NH1 0 -16.936 18.798 -22.976 -JSE C31 C31 C CH1 0 -16.630 18.526 -21.573 -JSE C32 C32 C C 0 -17.460 17.329 -21.074 -JSE N33 N33 N N31 0 -16.409 19.537 -19.249 -JSE C34 C34 C CH1 0 -16.788 19.767 -20.658 -JSE O38 O38 O O 0 -18.694 17.324 -21.299 -JSE S49 S49 S S2 0 -15.701 21.129 -21.220 -JSE C50 C50 C CT 0 -15.106 21.547 -19.518 -JSE C51 C51 C CH1 0 -16.127 20.812 -18.570 -JSE C52 C52 C CH3 0 -15.161 23.068 -19.381 -JSE C53 C53 C CH3 0 -13.655 21.059 -19.469 -JSE C63 C63 C C 0 -15.626 20.570 -17.133 -JSE O64 O64 O O 0 -15.765 21.531 -16.344 -JSE O65 O65 O OC -1 -15.124 19.460 -16.838 -JSE O67 O67 O OC -1 -16.848 16.421 -20.464 -JSE H31 H31 H H 0 -20.331 12.424 -27.566 -JSE H32 H32 H H 0 -22.631 13.356 -27.130 -JSE H33 H33 H H 0 -22.566 15.834 -27.587 -JSE H34 H34 H H 0 -20.226 16.433 -28.305 -JSE H35 H35 H H 0 -18.844 14.325 -28.292 -JSE H46 H46 H H 0 -19.440 13.050 -24.088 -JSE H47 H47 H H 0 -17.952 14.943 -24.816 -JSE H49 H49 H H 0 -21.645 16.468 -24.156 -JSE H50 H50 H H 0 -21.739 13.997 -23.676 -JSE H10 H10 H H 0 -18.441 18.309 -26.724 -JSE H11 H11 H H 0 -17.774 16.933 -26.332 -JSE H12 H12 H H 0 -17.085 19.495 -25.397 -JSE H13 H13 H H 0 -16.126 18.414 -26.026 -JSE H14 H14 H H 0 -17.508 19.436 -23.160 -JSE H15 H15 H H 0 -15.676 18.263 -21.512 -JSE H16 H16 H H 0 -15.797 18.913 -19.109 -JSE H18 H18 H H 0 -17.723 20.087 -20.706 -JSE H19 H19 H H 0 -16.968 21.330 -18.517 -JSE H20 H20 H H 0 -14.828 23.333 -18.505 -JSE H21 H21 H H 0 -16.082 23.373 -19.481 -JSE H22 H22 H H 0 -14.614 23.482 -20.074 -JSE H23 H23 H H 0 -13.147 21.457 -20.199 -JSE H24 H24 H H 0 -13.634 20.089 -19.560 -JSE H25 H25 H H 0 -13.248 21.308 -18.618 +JSE RU RU RU RU 2.00 -20.677 14.214 -26.345 +JSE C11 C11 C CR15 0 -20.946 13.703 -28.442 +JSE C12 C12 C CR15 -1 -22.178 14.158 -27.918 +JSE C13 C13 C CR15 0 -22.005 15.496 -27.495 +JSE C14 C14 C CR15 0 -20.667 15.868 -27.757 +JSE C15 C15 C CR15 0 -20.012 14.760 -28.342 +JSE C16 C16 C CR15 0 -19.993 12.535 -25.147 +JSE C17 C17 C CR15 0 -19.055 13.578 -25.054 +JSE C18 C18 C CR5 -1 -19.681 14.689 -24.466 +JSE C19 C19 C CR15 0 -21.009 14.333 -24.202 +JSE C20 C20 C CR15 0 -21.209 13.005 -24.617 +JSE C24 C24 C C 0 -19.115 16.017 -24.164 +JSE C25 C25 C CH2 0 -17.692 16.329 -24.580 +JSE C26 C26 C CH2 0 -17.186 17.729 -24.230 +JSE C27 C27 C C 0 -16.706 17.891 -22.800 +JSE O28 O28 O O 0 -19.799 16.839 -23.571 +JSE O29 O29 O O 0 -15.732 17.229 -22.402 +JSE N30 N30 N NH1 0 -17.359 18.774 -22.013 +JSE C31 C31 C CH1 0 -17.036 19.076 -20.620 +JSE C32 C32 C C 0 -18.143 18.544 -19.691 +JSE N33 N33 N N31 0 -16.220 20.842 -19.007 +JSE C34 C34 C CH1 0 -16.745 20.575 -20.363 +JSE O38 O38 O O 0 -19.336 18.801 -19.979 +JSE S49 S49 S S2 0 -15.460 21.236 -21.488 +JSE C50 C50 C CT 0 -14.560 22.158 -20.157 +JSE C51 C51 C CH1 0 -15.565 22.158 -18.943 +JSE C52 C52 C CH3 0 -14.278 23.565 -20.685 +JSE C53 C53 C CH3 0 -13.251 21.390 -19.959 +JSE C63 C63 C C 0 -14.921 22.382 -17.561 +JSE O64 O64 O O 0 -14.717 23.577 -17.248 +JSE O65 O65 O OC -1 -14.645 21.391 -16.845 +JSE O67 O67 O OC -1 -17.784 17.880 -18.691 +JSE H31 H31 H H 0 -20.778 12.847 -28.795 +JSE H32 H32 H H 0 -22.973 13.658 -27.861 +JSE H33 H33 H H 0 -22.666 16.043 -27.107 +JSE H34 H34 H H 0 -20.279 16.706 -27.574 +JSE H35 H35 H H 0 -19.113 14.731 -28.618 +JSE H46 H46 H H 0 -19.836 11.677 -25.500 +JSE H47 H47 H H 0 -18.157 13.529 -25.337 +JSE H49 H49 H H 0 -21.656 14.895 -23.808 +JSE H50 H50 H H 0 -22.012 12.518 -24.552 +JSE H10 H10 H H 0 -17.621 16.209 -25.551 +JSE H11 H11 H H 0 -17.097 15.671 -24.162 +JSE H12 H12 H H 0 -17.898 18.372 -24.415 +JSE H13 H13 H H 0 -16.443 17.937 -24.831 +JSE H14 H14 H H 0 -18.042 19.189 -22.369 +JSE H15 H15 H H 0 -16.208 18.592 -20.375 +JSE H16 H16 H H 0 -15.745 20.191 -18.642 +JSE H18 H18 H H 0 -17.574 21.096 -20.511 +JSE H19 H19 H H 0 -16.253 22.855 -19.077 +JSE H20 H20 H H 0 -13.777 24.073 -20.021 +JSE H21 H21 H H 0 -15.119 24.021 -20.870 +JSE H22 H22 H H 0 -13.760 23.511 -21.509 +JSE H23 H23 H H 0 -12.781 21.314 -20.810 +JSE H24 H24 H H 0 -13.444 20.497 -19.623 +JSE H25 H25 H H 0 -12.684 21.857 -19.319 loop_ _chem_comp_acedrg.comp_id @@ -148,16 +147,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JSE RU C11 SING n 2.18 0.03 2.18 0.03 -JSE RU C12 SING n 2.18 0.03 2.18 0.03 -JSE RU C13 SING n 2.18 0.03 2.18 0.03 -JSE RU C14 SING n 2.18 0.03 2.18 0.03 -JSE RU C15 SING n 2.18 0.03 2.18 0.03 -JSE RU C16 SING n 2.18 0.03 2.18 0.03 -JSE RU C17 SING n 2.18 0.03 2.18 0.03 -JSE RU C18 SING n 2.18 0.03 2.18 0.03 -JSE RU C19 SING n 2.18 0.03 2.18 0.03 -JSE RU C20 SING n 2.18 0.03 2.18 0.03 +JSE RU C11 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C12 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C13 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C14 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C15 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C16 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C17 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C18 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C19 SINGLE n 2.18 0.03 2.18 0.03 +JSE RU C20 SINGLE n 2.18 0.03 2.18 0.03 JSE C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 JSE C11 C15 DOUBLE y 1.411 0.0182 1.411 0.0182 JSE C12 C13 SINGLE y 1.411 0.0182 1.411 0.0182 @@ -319,51 +318,51 @@ JSE H24 C53 H25 109.345 1.79 JSE C51 C63 O64 117.202 3.00 JSE C51 C63 O65 117.202 3.00 JSE O64 C63 O65 125.597 1.52 -JSE C14 RU C15 38.456 3.598 -JSE C14 RU C11 64.366 3.069 -JSE C14 RU C12 64.366 3.069 -JSE C14 RU C16 159.585 6.968 -JSE C14 RU C17 126.204 5.731 -JSE C14 RU C18 112.144 3.895 -JSE C14 RU C13 38.456 3.598 -JSE C14 RU C19 126.204 5.731 -JSE C14 RU C20 159.585 6.968 -JSE C15 RU C11 38.456 3.598 -JSE C15 RU C12 64.366 3.069 -JSE C15 RU C16 126.204 5.731 -JSE C15 RU C17 112.144 3.895 -JSE C15 RU C18 126.204 5.731 -JSE C15 RU C13 64.366 3.069 -JSE C15 RU C19 159.585 6.968 -JSE C15 RU C20 159.585 6.968 -JSE C11 RU C12 38.456 3.598 -JSE C11 RU C16 112.144 3.895 -JSE C11 RU C17 126.204 5.731 -JSE C11 RU C18 159.585 6.968 -JSE C11 RU C13 64.366 3.069 -JSE C11 RU C19 159.585 6.968 -JSE C11 RU C20 126.204 5.731 -JSE C12 RU C16 126.204 5.731 -JSE C12 RU C17 159.585 6.968 -JSE C12 RU C18 159.585 6.968 -JSE C12 RU C13 38.456 3.598 -JSE C12 RU C19 126.204 5.731 -JSE C12 RU C20 112.144 3.895 -JSE C16 RU C17 38.456 3.598 -JSE C16 RU C18 64.366 3.069 -JSE C16 RU C13 159.585 6.968 -JSE C16 RU C19 64.366 3.069 -JSE C16 RU C20 38.456 3.598 -JSE C17 RU C18 38.456 3.598 -JSE C17 RU C13 159.585 6.968 -JSE C17 RU C19 64.366 3.069 -JSE C17 RU C20 64.366 3.069 -JSE C18 RU C13 126.204 5.731 -JSE C18 RU C19 38.456 3.598 -JSE C18 RU C20 64.366 3.069 -JSE C13 RU C19 112.144 3.895 -JSE C13 RU C20 126.204 5.731 -JSE C19 RU C20 38.456 3.598 +JSE C14 RU C15 38.46 3.6 +JSE C14 RU C11 64.37 3.07 +JSE C14 RU C12 64.37 3.07 +JSE C14 RU C16 159.59 6.97 +JSE C14 RU C17 126.2 5.73 +JSE C14 RU C18 112.14 3.9 +JSE C14 RU C13 38.46 3.6 +JSE C14 RU C19 126.2 5.73 +JSE C14 RU C20 159.59 6.97 +JSE C15 RU C11 38.46 3.6 +JSE C15 RU C12 64.37 3.07 +JSE C15 RU C16 126.2 5.73 +JSE C15 RU C17 112.14 3.9 +JSE C15 RU C18 126.2 5.73 +JSE C15 RU C13 64.37 3.07 +JSE C15 RU C19 159.59 6.97 +JSE C15 RU C20 159.59 6.97 +JSE C11 RU C12 38.46 3.6 +JSE C11 RU C16 112.14 3.9 +JSE C11 RU C17 126.2 5.73 +JSE C11 RU C18 159.59 6.97 +JSE C11 RU C13 64.37 3.07 +JSE C11 RU C19 159.59 6.97 +JSE C11 RU C20 126.2 5.73 +JSE C12 RU C16 126.2 5.73 +JSE C12 RU C17 159.59 6.97 +JSE C12 RU C18 159.59 6.97 +JSE C12 RU C13 38.46 3.6 +JSE C12 RU C19 126.2 5.73 +JSE C12 RU C20 112.14 3.9 +JSE C16 RU C17 38.46 3.6 +JSE C16 RU C18 64.37 3.07 +JSE C16 RU C13 159.59 6.97 +JSE C16 RU C19 64.37 3.07 +JSE C16 RU C20 38.46 3.6 +JSE C17 RU C18 38.46 3.6 +JSE C17 RU C13 159.59 6.97 +JSE C17 RU C19 64.37 3.07 +JSE C17 RU C20 64.37 3.07 +JSE C18 RU C13 126.2 5.73 +JSE C18 RU C19 38.46 3.6 +JSE C18 RU C20 64.37 3.07 +JSE C13 RU C19 112.14 3.9 +JSE C13 RU C20 126.2 5.73 +JSE C19 RU C20 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -375,44 +374,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JSE const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 -JSE const_sp2_sp2_4 H31 C11 C12 H32 0.000 0.0 1 -JSE const_33 C12 C11 C15 C14 0.000 0.0 1 -JSE const_36 H31 C11 C15 H35 0.000 0.0 1 -JSE sp2_sp3_5 O28 C24 C25 C26 -60.000 20.0 6 -JSE sp3_sp3_22 C24 C25 C26 C27 180.000 10.0 3 -JSE sp2_sp3_8 O29 C27 C26 C25 120.000 20.0 6 -JSE sp2_sp2_45 C26 C27 N30 C31 180.000 5.0 2 -JSE sp2_sp2_48 O29 C27 N30 H14 180.000 5.0 2 -JSE sp2_sp3_13 C27 N30 C31 C32 0.000 20.0 6 -JSE sp2_sp3_19 O38 C32 C31 N30 0.000 20.0 6 -JSE sp3_sp3_31 N30 C31 C34 N33 180.000 10.0 3 -JSE sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 -JSE sp3_sp3_42 C63 C51 N33 C34 60.000 10.0 3 -JSE const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -JSE const_sp2_sp2_8 H32 C12 C13 H33 0.000 0.0 1 -JSE sp3_sp3_8 C31 C34 S49 C50 180.000 10.0 3 -JSE sp3_sp3_12 C52 C50 S49 C34 180.000 10.0 3 -JSE sp3_sp3_17 C52 C50 C51 C63 -60.000 10.0 3 -JSE sp3_sp3_52 C53 C50 C52 H20 -60.000 10.0 3 -JSE sp3_sp3_61 C52 C50 C53 H23 -60.000 10.0 3 -JSE sp2_sp3_25 O64 C63 C51 N33 0.000 20.0 6 -JSE const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -JSE const_12 H33 C13 C14 H34 0.000 0.0 1 -JSE const_13 C13 C14 C15 C11 0.000 0.0 1 -JSE const_16 H34 C14 C15 H35 0.000 0.0 1 -JSE const_17 C20 C16 C17 C18 0.000 0.0 1 -JSE const_20 H46 C16 C17 H47 0.000 0.0 1 -JSE const_37 C17 C16 C20 C19 0.000 0.0 1 -JSE const_40 H46 C16 C20 H50 0.000 0.0 1 -JSE const_21 C16 C17 C18 C19 0.000 0.0 1 -JSE const_24 H47 C17 C18 C24 0.000 0.0 1 -JSE sp2_sp2_41 C17 C18 C24 C25 180.000 5.0 2 -JSE sp2_sp2_44 C19 C18 C24 O28 180.000 5.0 2 -JSE const_25 C17 C18 C19 C20 0.000 0.0 1 -JSE const_28 C24 C18 C19 H49 0.000 0.0 1 -JSE const_29 C18 C19 C20 C16 0.000 0.0 1 -JSE const_32 H49 C19 C20 H50 0.000 0.0 1 +JSE const_0 C15 C11 C12 C13 0.000 0.0 1 +JSE const_1 C12 C11 C15 C14 0.000 0.0 1 +JSE sp2_sp3_1 O28 C24 C25 C26 -60.000 20.0 6 +JSE sp3_sp3_1 C24 C25 C26 C27 180.000 10.0 3 +JSE sp2_sp3_2 O29 C27 C26 C25 120.000 20.0 6 +JSE sp2_sp2_1 C26 C27 N30 C31 180.000 5.0 2 +JSE sp2_sp3_3 C27 N30 C31 C32 0.000 20.0 6 +JSE sp2_sp3_4 O38 C32 C31 N30 0.000 20.0 6 +JSE sp3_sp3_2 N30 C31 C34 N33 180.000 10.0 3 +JSE sp3_sp3_3 C31 C34 N33 C51 -60.000 10.0 3 +JSE sp3_sp3_4 C63 C51 N33 C34 60.000 10.0 3 +JSE const_2 C11 C12 C13 C14 0.000 0.0 1 +JSE sp3_sp3_5 C31 C34 S49 C50 180.000 10.0 3 +JSE sp3_sp3_6 C52 C50 S49 C34 180.000 10.0 3 +JSE sp3_sp3_7 C52 C50 C51 C63 -60.000 10.0 3 +JSE sp3_sp3_8 C53 C50 C52 H20 -60.000 10.0 3 +JSE sp3_sp3_9 C52 C50 C53 H23 -60.000 10.0 3 +JSE sp2_sp3_5 O64 C63 C51 N33 0.000 20.0 6 +JSE const_3 C12 C13 C14 C15 0.000 0.0 1 +JSE const_4 C13 C14 C15 C11 0.000 0.0 1 +JSE const_5 C20 C16 C17 C18 0.000 0.0 1 +JSE const_6 C17 C16 C20 C19 0.000 0.0 1 +JSE const_7 C16 C17 C18 C24 180.000 0.0 1 +JSE sp2_sp2_2 C17 C18 C24 C25 180.000 5.0 2 +JSE const_8 C24 C18 C19 C20 180.000 0.0 1 +JSE const_9 C18 C19 C20 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -423,10 +410,10 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign JSE chir_1 C31 N30 C34 C32 negative -JSE chir_2 C34 S49 N33 C31 positive -JSE chir_3 C51 N33 C50 C63 positive +JSE chir_2 N33 C34 C51 H16 both +JSE chir_3 C34 S49 N33 C31 positive JSE chir_4 C50 S49 C51 C52 both -JSE chir_5 N33 C34 C51 H16 both +JSE chir_5 C51 N33 C50 C63 positive loop_ _chem_comp_plane_atom.comp_id @@ -500,14 +487,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JSE acedrg 289 "dictionary generator" -JSE acedrg_database 12 "data source" -JSE rdkit 2019.09.1 "Chemoinformatics tool" -JSE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JSE servalcat 0.4.62 'optimization tool' +JSE acedrg 311 'dictionary generator' +JSE 'acedrg_database' 12 'data source' +JSE rdkit 2019.09.1 'Chemoinformatics tool' +JSE servalcat 0.4.93 'optimization tool' +JSE metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JSU.cif b/j/JSU.cif new file mode 100644 index 0000000000..90b3e6c90c --- /dev/null +++ b/j/JSU.cif @@ -0,0 +1,473 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +JSU JSU . NON-POLYMER 62 30 . + +data_comp_JSU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +JSU RH RH RH RH 4.00 -4.530 1.255 -2.295 +JSU CL1 CL1 CL CL -1 -3.476 2.355 -4.201 +JSU C1 C1 C CR5 0 8.558 0.450 0.533 +JSU N1 N1 N NH1 0 8.421 0.339 -0.801 +JSU O1 O1 O O 0 9.621 0.368 1.166 +JSU S1 S1 S S2 0 5.860 -1.831 -0.739 +JSU C2 C2 C CH1 0 7.055 0.491 -1.255 +JSU N2 N2 N NH1 0 7.339 0.667 1.059 +JSU O2 O2 O O 0 -1.008 0.027 2.780 +JSU C3 C3 C CH2 0 6.527 -0.741 -1.988 +JSU N3 N3 N NH1 0 -1.228 -1.664 1.294 +JSU C4 C4 C CH1 0 6.281 0.700 0.074 +JSU C5 C5 C CH1 0 5.223 -0.446 0.256 +JSU C6 C6 C CH2 0 3.752 -0.141 -0.082 +JSU C7 C7 C CH2 0 2.680 -1.044 0.545 +JSU C8 C8 C CH2 0 1.948 -0.460 1.766 +JSU C9 C9 C CH2 0 0.913 -1.358 2.454 +JSU C10 C10 C C 0 -0.520 -0.946 2.186 +JSU C11 C11 C CH2 0 -2.611 -1.451 0.886 +JSU C12 C12 C CH2 0 -2.719 -0.678 -0.420 +JSU C13 C13 C CR5 -1 -4.024 0.057 -0.585 +JSU C14 C14 C CR5 0 -4.300 1.381 -0.161 +JSU C15 C15 C CR5 0 -5.648 1.683 -0.508 +JSU C16 C16 C CR5 0 -6.199 0.539 -1.148 +JSU C17 C17 C CR5 0 -5.193 -0.466 -1.188 +JSU C18 C18 C CH3 0 -3.352 2.314 0.545 +JSU C19 C19 C CH3 0 -6.367 2.978 -0.237 +JSU C20 C20 C CH3 0 -7.604 0.417 -1.677 +JSU C21 C21 C CH3 0 -5.346 -1.841 -1.783 +JSU CL2 CL2 CL CL -1 -3.231 0.162 -4.048 +JSU CL3 CL3 CL CL -1 -2.211 1.921 -2.661 +JSU H1 H1 H H 0 9.094 0.192 -1.320 +JSU H2 H2 H H 0 6.978 1.291 -1.828 +JSU H3 H3 H H 0 7.218 0.774 1.907 +JSU H4 H4 H H 0 5.822 -0.483 -2.634 +JSU H5 H5 H H 0 7.258 -1.188 -2.483 +JSU H6 H6 H H 0 -0.841 -2.340 0.892 +JSU H7 H7 H H 0 5.843 1.585 0.082 +JSU H8 H8 H H 0 5.258 -0.730 1.214 +JSU H9 H9 H H 0 3.651 -0.190 -1.055 +JSU H10 H10 H H 0 3.566 0.788 0.174 +JSU H11 H11 H H 0 3.089 -1.898 0.810 +JSU H12 H12 H H 0 2.009 -1.253 -0.140 +JSU H13 H13 H H 0 1.505 0.371 1.483 +JSU H14 H14 H H 0 2.625 -0.208 2.432 +JSU H15 H15 H H 0 1.069 -1.327 3.422 +JSU H16 H16 H H 0 1.043 -2.288 2.167 +JSU H17 H17 H H 0 -3.087 -0.975 1.596 +JSU H18 H18 H H 0 -3.040 -2.322 0.766 +JSU H19 H19 H H 0 -2.604 -1.305 -1.163 +JSU H20 H20 H H 0 -1.978 -0.041 -0.470 +JSU H21 H21 H H 0 -3.501 3.226 0.252 +JSU H22 H22 H H 0 -2.433 2.076 0.347 +JSU H23 H23 H H 0 -3.496 2.259 1.504 +JSU H24 H24 H H 0 -7.041 3.136 -0.916 +JSU H25 H25 H H 0 -5.742 3.719 -0.250 +JSU H26 H26 H H 0 -6.794 2.936 0.634 +JSU H27 H27 H H 0 -7.644 -0.259 -2.371 +JSU H28 H28 H H 0 -7.892 1.263 -2.057 +JSU H29 H29 H H 0 -8.203 0.170 -0.954 +JSU H30 H30 H H 0 -6.262 -2.145 -1.690 +JSU H31 H31 H H 0 -4.765 -2.470 -1.325 +JSU H32 H32 H H 0 -5.111 -1.815 -2.725 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +JSU CL1 Cl +JSU C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +JSU N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +JSU O1 O(C[5]N[5]2) +JSU S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +JSU C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +JSU N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +JSU O2 O(CCN) +JSU C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +JSU N3 N(CCHH)(CCO)(H) +JSU C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +JSU C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +JSU C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +JSU C7 C(CC[5]HH)(CCHH)(H)2 +JSU C8 C(CCHH)2(H)2 +JSU C9 C(CCHH)(CNO)(H)2 +JSU C10 C(CCHH)(NCH)(O) +JSU C11 C(CC[5a]HH)(NCH)(H)2 +JSU C12 C(C[5a]C[5a]2)(CHHN)(H)2 +JSU C13 C[5a](C[5a]C[5a]C)2(CCHH){2|C<4>} +JSU C14 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JSU C15 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JSU C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JSU C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +JSU C18 C(C[5a]C[5a]2)(H)3 +JSU C19 C(C[5a]C[5a]2)(H)3 +JSU C20 C(C[5a]C[5a]2)(H)3 +JSU C21 C(C[5a]C[5a]2)(H)3 +JSU CL2 Cl +JSU CL3 Cl +JSU H1 H(N[5]C[5,5]C[5]) +JSU H2 H(C[5,5]C[5,5]C[5]N[5]) +JSU H3 H(N[5]C[5,5]C[5]) +JSU H4 H(C[5]C[5,5]S[5]H) +JSU H5 H(C[5]C[5,5]S[5]H) +JSU H6 H(NCC) +JSU H7 H(C[5,5]C[5,5]C[5]N[5]) +JSU H8 H(C[5]C[5,5]S[5]C) +JSU H9 H(CC[5]CH) +JSU H10 H(CC[5]CH) +JSU H11 H(CCCH) +JSU H12 H(CCCH) +JSU H13 H(CCCH) +JSU H14 H(CCCH) +JSU H15 H(CCCH) +JSU H16 H(CCCH) +JSU H17 H(CCHN) +JSU H18 H(CCHN) +JSU H19 H(CC[5a]CH) +JSU H20 H(CC[5a]CH) +JSU H21 H(CC[5a]HH) +JSU H22 H(CC[5a]HH) +JSU H23 H(CC[5a]HH) +JSU H24 H(CC[5a]HH) +JSU H25 H(CC[5a]HH) +JSU H26 H(CC[5a]HH) +JSU H27 H(CC[5a]HH) +JSU H28 H(CC[5a]HH) +JSU H29 H(CC[5a]HH) +JSU H30 H(CC[5a]HH) +JSU H31 H(CC[5a]HH) +JSU H32 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +JSU RH C13 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH C14 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH C15 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH C16 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH C17 SINGLE n 2.15 0.2 2.15 0.2 +JSU RH CL1 SINGLE n 2.44 0.2 2.44 0.2 +JSU RH CL2 SINGLE n 2.44 0.2 2.44 0.2 +JSU RH CL3 SINGLE n 2.44 0.2 2.44 0.2 +JSU C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +JSU C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +JSU C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +JSU N1 C2 SINGLE n 1.447 0.0100 1.447 0.0100 +JSU S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +JSU S1 C5 SINGLE n 1.818 0.0148 1.818 0.0148 +JSU C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +JSU C2 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +JSU N2 C4 SINGLE n 1.446 0.0100 1.446 0.0100 +JSU O2 C10 DOUBLE n 1.234 0.0183 1.234 0.0183 +JSU N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +JSU N3 C11 SINGLE n 1.454 0.0100 1.454 0.0100 +JSU C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +JSU C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +JSU C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +JSU C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +JSU C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +JSU C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +JSU C11 C12 SINGLE n 1.519 0.0160 1.519 0.0160 +JSU C12 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU C13 C14 SINGLE y 1.393 0.0200 1.393 0.0200 +JSU C13 C17 SINGLE y 1.393 0.0200 1.393 0.0200 +JSU C14 C15 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSU C14 C18 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU C15 C16 SINGLE y 1.404 0.0200 1.404 0.0200 +JSU C15 C19 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU C16 C17 DOUBLE y 1.404 0.0200 1.404 0.0200 +JSU C16 C20 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU C17 C21 SINGLE n 1.500 0.0100 1.500 0.0100 +JSU N1 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +JSU C2 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +JSU N2 H3 SINGLE n 1.013 0.0120 0.863 0.0172 +JSU C3 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +JSU C3 H5 SINGLE n 1.092 0.0100 0.990 0.0100 +JSU N3 H6 SINGLE n 1.013 0.0120 0.874 0.0200 +JSU C4 H7 SINGLE n 1.092 0.0100 0.987 0.0184 +JSU C5 H8 SINGLE n 1.092 0.0100 1.000 0.0100 +JSU C6 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +JSU C6 H10 SINGLE n 1.092 0.0100 0.980 0.0163 +JSU C7 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +JSU C7 H12 SINGLE n 1.092 0.0100 0.982 0.0163 +JSU C8 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +JSU C8 H14 SINGLE n 1.092 0.0100 0.982 0.0161 +JSU C9 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +JSU C9 H16 SINGLE n 1.092 0.0100 0.981 0.0172 +JSU C11 H17 SINGLE n 1.092 0.0100 0.978 0.0200 +JSU C11 H18 SINGLE n 1.092 0.0100 0.978 0.0200 +JSU C12 H19 SINGLE n 1.092 0.0100 0.980 0.0157 +JSU C12 H20 SINGLE n 1.092 0.0100 0.980 0.0157 +JSU C18 H21 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C18 H22 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C18 H23 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C19 H24 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C19 H25 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C19 H26 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C20 H27 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C20 H28 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C20 H29 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C21 H30 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C21 H31 SINGLE n 1.092 0.0100 0.971 0.0135 +JSU C21 H32 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +JSU N1 C1 O1 125.896 1.55 +JSU N1 C1 N2 108.208 1.50 +JSU O1 C1 N2 125.896 1.55 +JSU C1 N1 C2 113.758 1.58 +JSU C1 N1 H1 121.984 3.00 +JSU C2 N1 H1 124.258 3.00 +JSU C3 S1 C5 89.912 3.00 +JSU N1 C2 C3 114.000 3.00 +JSU N1 C2 C4 102.833 1.50 +JSU N1 C2 H2 110.185 1.50 +JSU C3 C2 C4 108.476 3.00 +JSU C3 C2 H2 110.608 1.50 +JSU C4 C2 H2 110.728 1.50 +JSU C1 N2 C4 113.758 1.58 +JSU C1 N2 H3 121.984 3.00 +JSU C4 N2 H3 124.258 3.00 +JSU S1 C3 C2 106.405 3.00 +JSU S1 C3 H4 110.460 1.50 +JSU S1 C3 H5 110.460 1.50 +JSU C2 C3 H4 110.391 1.50 +JSU C2 C3 H5 110.391 1.50 +JSU H4 C3 H5 108.555 1.50 +JSU C10 N3 C11 123.417 3.00 +JSU C10 N3 H6 118.165 3.00 +JSU C11 N3 H6 118.418 3.00 +JSU C2 C4 N2 102.833 1.50 +JSU C2 C4 C5 108.461 1.50 +JSU C2 C4 H7 110.728 1.50 +JSU N2 C4 C5 114.000 3.00 +JSU N2 C4 H7 110.185 1.50 +JSU C5 C4 H7 110.742 1.50 +JSU S1 C5 C4 104.439 3.00 +JSU S1 C5 C6 112.468 3.00 +JSU S1 C5 H8 107.905 1.50 +JSU C4 C5 C6 115.638 3.00 +JSU C4 C5 H8 108.008 1.50 +JSU C6 C5 H8 107.958 1.50 +JSU C5 C6 C7 114.367 3.00 +JSU C5 C6 H9 108.636 1.50 +JSU C5 C6 H10 108.636 1.50 +JSU C7 C6 H9 108.645 1.50 +JSU C7 C6 H10 108.645 1.50 +JSU H9 C6 H10 107.591 1.50 +JSU C6 C7 C8 112.579 3.00 +JSU C6 C7 H11 109.093 1.50 +JSU C6 C7 H12 109.093 1.50 +JSU C8 C7 H11 108.661 1.50 +JSU C8 C7 H12 108.661 1.50 +JSU H11 C7 H12 107.572 1.94 +JSU C7 C8 C9 113.986 3.00 +JSU C7 C8 H13 108.606 1.80 +JSU C7 C8 H14 108.606 1.80 +JSU C9 C8 H13 108.843 1.50 +JSU C9 C8 H14 108.843 1.50 +JSU H13 C8 H14 107.566 1.82 +JSU C8 C9 C10 112.779 1.69 +JSU C8 C9 H15 108.951 1.50 +JSU C8 C9 H16 108.951 1.50 +JSU C10 C9 H15 108.933 1.50 +JSU C10 C9 H16 108.933 1.50 +JSU H15 C9 H16 107.827 1.56 +JSU O2 C10 N3 121.672 1.50 +JSU O2 C10 C9 121.605 1.50 +JSU N3 C10 C9 116.724 2.00 +JSU N3 C11 C12 112.282 3.00 +JSU N3 C11 H17 108.798 1.50 +JSU N3 C11 H18 108.798 1.50 +JSU C12 C11 H17 108.978 3.00 +JSU C12 C11 H18 108.978 3.00 +JSU H17 C11 H18 108.530 3.00 +JSU C11 C12 C13 113.122 3.00 +JSU C11 C12 H19 108.873 1.50 +JSU C11 C12 H20 108.873 1.50 +JSU C13 C12 H19 109.035 1.50 +JSU C13 C12 H20 109.035 1.50 +JSU H19 C12 H20 107.743 1.50 +JSU C12 C13 C14 126.000 3.00 +JSU C12 C13 C17 126.000 3.00 +JSU C14 C13 C17 108.000 1.50 +JSU C13 C14 C15 108.000 1.50 +JSU C13 C14 C18 126.000 3.00 +JSU C15 C14 C18 126.000 3.00 +JSU C14 C15 C16 108.000 1.50 +JSU C14 C15 C19 126.000 3.00 +JSU C16 C15 C19 126.000 3.00 +JSU C15 C16 C17 108.000 1.50 +JSU C15 C16 C20 126.000 3.00 +JSU C17 C16 C20 126.000 3.00 +JSU C13 C17 C16 108.000 1.50 +JSU C13 C17 C21 126.000 3.00 +JSU C16 C17 C21 126.000 3.00 +JSU C14 C18 H21 109.590 1.50 +JSU C14 C18 H22 109.590 1.50 +JSU C14 C18 H23 109.590 1.50 +JSU H21 C18 H22 109.322 1.87 +JSU H21 C18 H23 109.322 1.87 +JSU H22 C18 H23 109.322 1.87 +JSU C15 C19 H24 109.590 1.50 +JSU C15 C19 H25 109.590 1.50 +JSU C15 C19 H26 109.590 1.50 +JSU H24 C19 H25 109.322 1.87 +JSU H24 C19 H26 109.322 1.87 +JSU H25 C19 H26 109.322 1.87 +JSU C16 C20 H27 109.590 1.50 +JSU C16 C20 H28 109.590 1.50 +JSU C16 C20 H29 109.590 1.50 +JSU H27 C20 H28 109.322 1.87 +JSU H27 C20 H29 109.322 1.87 +JSU H28 C20 H29 109.322 1.87 +JSU C17 C21 H30 109.590 1.50 +JSU C17 C21 H31 109.590 1.50 +JSU C17 C21 H32 109.590 1.50 +JSU H30 C21 H31 109.322 1.87 +JSU H30 C21 H32 109.322 1.87 +JSU H31 C21 H32 109.322 1.87 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +JSU sp3_sp3_1 C2 C4 C5 C6 60.000 10.0 3 +JSU sp3_sp3_2 S1 C5 C6 C7 180.000 10.0 3 +JSU sp3_sp3_3 C5 C6 C7 C8 180.000 10.0 3 +JSU sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +JSU sp3_sp3_5 C7 C8 C9 C10 180.000 10.0 3 +JSU sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +JSU sp3_sp3_6 N3 C11 C12 C13 180.000 10.0 3 +JSU sp2_sp3_2 C14 C13 C12 C11 -90.000 20.0 6 +JSU const_0 C12 C13 C14 C18 0.000 0.0 1 +JSU const_1 C12 C13 C17 C21 0.000 0.0 1 +JSU sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +JSU sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +JSU const_2 C18 C14 C15 C19 0.000 0.0 1 +JSU sp2_sp3_3 C13 C14 C18 H21 150.000 20.0 6 +JSU const_3 C19 C15 C16 C20 0.000 0.0 1 +JSU sp2_sp3_4 C14 C15 C19 H24 150.000 20.0 6 +JSU const_4 C20 C16 C17 C21 0.000 0.0 1 +JSU sp2_sp3_5 C15 C16 C20 H27 150.000 20.0 6 +JSU sp2_sp3_6 C13 C17 C21 H30 150.000 20.0 6 +JSU sp2_sp3_7 C1 N1 C2 C3 120.000 20.0 6 +JSU sp3_sp3_7 C6 C5 S1 C3 60.000 10.0 3 +JSU sp3_sp3_8 C2 C3 S1 C5 60.000 10.0 3 +JSU sp3_sp3_9 N1 C2 C4 N2 60.000 10.0 3 +JSU sp3_sp3_10 N1 C2 C3 S1 180.000 10.0 3 +JSU sp2_sp3_8 C1 N2 C4 C2 0.000 20.0 6 +JSU sp2_sp2_3 O2 C10 N3 C11 0.000 5.0 2 +JSU sp2_sp3_9 C10 N3 C11 C12 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +JSU chir_1 C2 N1 C3 C4 negative +JSU chir_2 C4 N2 C5 C2 positive +JSU chir_3 C5 S1 C4 C6 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +JSU plan-1 C12 0.020 +JSU plan-1 C13 0.020 +JSU plan-1 C14 0.020 +JSU plan-1 C15 0.020 +JSU plan-1 C16 0.020 +JSU plan-1 C17 0.020 +JSU plan-1 C18 0.020 +JSU plan-1 C19 0.020 +JSU plan-1 C20 0.020 +JSU plan-1 C21 0.020 +JSU plan-2 C1 0.020 +JSU plan-2 N1 0.020 +JSU plan-2 N2 0.020 +JSU plan-2 O1 0.020 +JSU plan-3 C1 0.020 +JSU plan-3 C2 0.020 +JSU plan-3 H1 0.020 +JSU plan-3 N1 0.020 +JSU plan-4 C1 0.020 +JSU plan-4 C4 0.020 +JSU plan-4 H3 0.020 +JSU plan-4 N2 0.020 +JSU plan-5 C10 0.020 +JSU plan-5 C11 0.020 +JSU plan-5 H6 0.020 +JSU plan-5 N3 0.020 +JSU plan-6 C10 0.020 +JSU plan-6 C9 0.020 +JSU plan-6 N3 0.020 +JSU plan-6 O2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +JSU ring-1 S1 NO +JSU ring-1 C2 NO +JSU ring-1 C3 NO +JSU ring-1 C4 NO +JSU ring-1 C5 NO +JSU ring-2 C1 NO +JSU ring-2 N1 NO +JSU ring-2 C2 NO +JSU ring-2 N2 NO +JSU ring-2 C4 NO +JSU ring-3 C13 YES +JSU ring-3 C14 YES +JSU ring-3 C15 YES +JSU ring-3 C16 YES +JSU ring-3 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +JSU acedrg 311 'dictionary generator' +JSU 'acedrg_database' 12 'data source' +JSU rdkit 2019.09.1 'Chemoinformatics tool' +JSU servalcat 0.4.95 'optimization tool' +JSU metalCoord 0.1.63 'metal coordination analysis' diff --git a/j/JY1.cif b/j/JY1.cif index 2f82d25f42..8ac330aeb1 100644 --- a/j/JY1.cif +++ b/j/JY1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level JY1 JY1 . NON-POLYMER 126 52 . data_comp_JY1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,133 +20,133 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -JY1 RH01 RH01 RH RH 8.00 8.961 -21.638 20.755 -JY1 C11 C11 C CH2 0 9.111 -25.672 20.072 -JY1 C12 C12 C CH3 0 8.080 -25.790 18.984 -JY1 C13 C13 C CH2 0 10.512 -23.982 22.053 -JY1 C14 C14 C CH3 0 11.606 -25.002 22.283 -JY1 C15 C15 C CH2 0 10.663 -24.004 16.706 -JY1 C03 C03 C CH2 0 7.620 -21.977 18.211 -JY1 C04 C04 C CH3 0 6.750 -21.929 16.974 -JY1 C05 C05 C CH2 0 7.381 -18.928 18.283 -JY1 C06 C06 C CH3 0 7.904 -17.592 18.749 -JY1 C07 C07 C CH3 0 9.735 -20.209 17.385 -JY1 C09 C09 C CH2 0 11.120 -23.586 19.127 -JY1 C16 C16 C C 0 11.068 -24.887 15.535 -JY1 C19 C19 C CH2 0 13.092 -25.255 14.167 -JY1 C20 C20 C CH2 0 14.226 -25.510 15.144 -JY1 C22 C22 C CR5 0 15.882 -27.048 14.040 -JY1 C24 C24 C CH2 0 16.996 -26.872 13.051 -JY1 C25 C25 C CH2 0 17.396 -25.416 13.169 -JY1 C26 C26 C CR5 0 16.459 -24.836 14.186 -JY1 C29 C29 C CH2 0 11.873 -19.909 20.815 -JY1 C30 C30 C CH3 0 13.097 -20.789 20.818 -JY1 C31 C31 C CH2 0 11.417 -20.200 23.762 -JY1 C32 C32 C CH3 0 10.851 -21.135 24.794 -JY1 C33 C33 C CH2 0 9.555 -18.786 22.042 -JY1 C35 C35 C CH3 0 7.225 -21.749 23.663 -JY1 C37 C37 C CH2 0 6.372 -23.703 21.714 -JY1 C38 C38 C CH3 0 5.115 -24.158 22.429 -JY1 C39 C39 C CH2 0 5.309 -20.842 21.723 -JY1 C40 C40 C CH3 0 4.588 -20.977 20.408 -JY1 C41 C41 C CH2 0 7.426 -17.895 23.003 -JY1 C42 C42 C C 0 7.147 -16.598 23.744 -JY1 C45 C45 C CH2 0 7.869 -14.252 24.083 -JY1 C46 C46 C CH2 0 8.502 -14.202 25.463 -JY1 C48 C48 C CR5 0 6.698 -14.521 27.196 -JY1 C50 C50 C CH2 0 5.587 -13.646 27.695 -JY1 C51 C51 C CH2 0 6.095 -12.231 27.504 -JY1 C52 C52 C CR5 0 7.437 -12.388 26.851 -JY1 N08 N08 N N31 0 11.343 -24.443 17.936 -JY1 N18 N18 N NH1 0 12.053 -24.420 14.747 -JY1 N21 N21 N NR5 0 15.498 -25.790 14.474 -JY1 N34 N34 N N31 0 8.756 -18.486 23.252 -JY1 N44 N44 N NH1 0 7.960 -15.563 23.463 -JY1 N47 N47 N NR5 0 7.575 -13.717 26.489 -JY1 O17 O17 O O 0 10.590 -26.026 15.433 -JY1 O23 O23 O O 0 15.392 -28.117 14.421 -JY1 O27 O27 O O 0 16.527 -23.711 14.695 -JY1 O43 O43 O O 0 6.207 -16.537 24.552 -JY1 O49 O49 O O 0 6.837 -15.734 27.389 -JY1 O53 O53 O O 0 8.285 -11.506 26.675 -JY1 P02 P02 P P1 -2 8.462 -20.387 18.695 -JY1 P10 P10 P P1 -2 9.754 -23.952 20.351 -JY1 P28 P28 P P1 -2 10.600 -20.323 22.098 -JY1 P36 P36 P P1 -2 6.826 -21.902 21.881 -JY1 H1 H1 H H 0 9.854 -26.242 19.848 -JY1 H2 H2 H H 0 8.715 -25.983 20.894 -JY1 H3 H3 H H 0 7.739 -26.704 18.958 -JY1 H4 H4 H H 0 8.482 -25.575 18.124 -JY1 H5 H5 H H 0 7.343 -25.175 19.157 -JY1 H6 H6 H H 0 10.900 -23.126 22.228 -JY1 H7 H7 H H 0 9.810 -24.144 22.694 -JY1 H8 H8 H H 0 11.952 -24.905 23.190 -JY1 H9 H9 H H 0 12.331 -24.858 21.646 -JY1 H10 H10 H H 0 11.252 -25.904 22.170 -JY1 H11 H11 H H 0 9.697 -24.061 16.828 -JY1 H12 H12 H H 0 10.897 -23.076 16.513 -JY1 H13 H13 H H 0 8.295 -22.641 18.065 -JY1 H14 H14 H H 0 7.063 -22.261 18.941 -JY1 H15 H15 H H 0 6.434 -22.829 16.767 -JY1 H16 H16 H H 0 7.263 -21.587 16.218 -JY1 H17 H17 H H 0 5.981 -21.350 17.132 -JY1 H18 H18 H H 0 7.270 -18.886 17.326 -JY1 H19 H19 H H 0 6.519 -19.065 18.690 -JY1 H20 H20 H H 0 7.334 -16.880 18.400 -JY1 H21 H21 H H 0 8.816 -17.460 18.427 -JY1 H22 H22 H H 0 7.897 -17.558 19.723 -JY1 H23 H23 H H 0 10.245 -19.394 17.536 -JY1 H24 H24 H H 0 9.301 -20.162 16.515 -JY1 H25 H25 H H 0 10.335 -20.973 17.405 -JY1 H26 H26 H H 0 11.943 -23.586 19.653 -JY1 H27 H27 H H 0 10.963 -22.666 18.839 -JY1 H28 H28 H H 0 12.706 -26.114 13.888 -JY1 H29 H29 H H 0 13.449 -24.813 13.366 -JY1 H30 H30 H H 0 13.988 -26.270 15.716 -JY1 H31 H31 H H 0 14.331 -24.725 15.722 -JY1 H32 H32 H H 0 16.689 -27.075 12.150 -JY1 H33 H33 H H 0 17.743 -27.456 13.268 -JY1 H34 H34 H H 0 17.301 -24.960 12.315 -JY1 H35 H35 H H 0 18.319 -25.334 13.466 -JY1 H36 H36 H H 0 11.461 -19.975 19.948 -JY1 H37 H37 H H 0 12.158 -18.999 20.955 -JY1 H38 H38 H H 0 13.629 -20.614 20.019 -JY1 H39 H39 H H 0 12.831 -21.726 20.832 -JY1 H40 H40 H H 0 13.634 -20.595 21.610 -JY1 H41 H41 H H 0 12.354 -20.397 23.673 -JY1 H42 H42 H H 0 11.321 -19.298 24.089 -JY1 H43 H43 H H 0 11.361 -21.055 25.622 -JY1 H44 H44 H H 0 10.903 -22.054 24.469 -JY1 H45 H45 H H 0 9.919 -20.905 24.967 -JY1 H46 H46 H H 0 8.968 -18.926 21.279 -JY1 H47 H47 H H 0 10.134 -18.022 21.846 -JY1 H48 H48 H H 0 7.498 -20.838 23.859 -JY1 H49 H49 H H 0 7.950 -22.359 23.886 -JY1 H50 H50 H H 0 6.440 -21.972 24.193 -JY1 H51 H51 H H 0 6.251 -23.889 20.778 -JY1 H52 H52 H H 0 7.109 -24.230 22.043 -JY1 H53 H53 H H 0 5.000 -25.118 22.298 -JY1 H54 H54 H H 0 4.339 -23.691 22.066 -JY1 H55 H55 H H 0 5.186 -23.971 23.384 -JY1 H56 H56 H H 0 4.698 -21.070 22.433 -JY1 H57 H57 H H 0 5.565 -19.924 21.811 -JY1 H58 H58 H H 0 3.822 -20.372 20.392 -JY1 H59 H59 H H 0 4.276 -21.895 20.297 -JY1 H60 H60 H H 0 5.193 -20.751 19.677 -JY1 H61 H61 H H 0 7.304 -17.726 22.049 -JY1 H62 H62 H H 0 6.749 -18.545 23.269 -JY1 H63 H63 H H 0 8.316 -13.596 23.505 -JY1 H64 H64 H H 0 6.923 -13.993 24.149 -JY1 H65 H65 H H 0 9.287 -13.615 25.432 -JY1 H66 H66 H H 0 8.812 -15.100 25.709 -JY1 H67 H67 H H 0 5.403 -13.825 28.634 -JY1 H68 H68 H H 0 4.774 -13.795 27.181 -JY1 H69 H69 H H 0 6.180 -11.775 28.359 -JY1 H70 H70 H H 0 5.494 -11.721 26.934 -JY1 H71 H71 H H 0 11.164 -25.298 18.091 -JY1 H73 H73 H H 0 12.147 -23.552 14.678 -JY1 H74 H74 H H 0 9.227 -17.986 23.816 -JY1 H76 H76 H H 0 8.593 -15.690 22.870 +JY1 RH01 RH01 RH RH 8.00 9.096 -21.703 20.896 +JY1 C11 C11 C CH2 0 9.345 -25.521 20.374 +JY1 C12 C12 C CH3 0 8.407 -25.720 19.210 +JY1 C13 C13 C CH2 0 11.602 -24.137 21.703 +JY1 C14 C14 C CH3 0 12.571 -25.291 21.530 +JY1 C15 C15 C CH2 0 11.058 -23.341 16.346 +JY1 C03 C03 C CH2 0 7.483 -20.914 17.658 +JY1 C04 C04 C CH3 0 6.984 -22.297 17.967 +JY1 C05 C05 C CH2 0 7.760 -18.617 19.441 +JY1 C06 C06 C CH3 0 8.646 -17.419 19.704 +JY1 C07 C07 C CH3 0 10.036 -19.673 17.878 +JY1 C09 C09 C CH2 0 11.239 -23.840 18.775 +JY1 C16 C16 C C 0 11.107 -24.682 15.627 +JY1 C19 C19 C CH2 0 12.342 -26.023 13.951 +JY1 C20 C20 C CH2 0 13.472 -26.750 14.656 +JY1 C22 C22 C CR5 0 15.636 -26.902 13.367 +JY1 C24 C24 C CH2 0 16.903 -26.108 13.253 +JY1 C25 C25 C CH2 0 16.629 -24.823 14.004 +JY1 C26 C26 C CR5 0 15.336 -25.066 14.723 +JY1 C29 C29 C CH2 0 11.977 -19.606 21.272 +JY1 C30 C30 C CH3 0 12.747 -20.608 20.458 +JY1 C31 C31 C CH2 0 11.636 -21.071 23.748 +JY1 C32 C32 C CH3 0 10.813 -21.849 24.733 +JY1 C33 C33 C CH2 0 10.100 -18.748 23.145 +JY1 C35 C35 C CH3 0 7.204 -22.277 23.761 +JY1 C37 C37 C CH2 0 6.199 -23.886 21.599 +JY1 C38 C38 C CH3 0 4.848 -24.229 22.197 +JY1 C39 C39 C CH2 0 5.520 -20.915 21.958 +JY1 C40 C40 C CH3 0 4.762 -20.790 20.666 +JY1 C41 C41 C CH2 0 7.684 -18.192 23.490 +JY1 C42 C42 C C 0 7.396 -16.750 23.889 +JY1 C45 C45 C CH2 0 8.294 -14.440 24.036 +JY1 C46 C46 C CH2 0 8.676 -14.265 25.496 +JY1 C48 C48 C CR5 0 6.790 -14.757 27.106 +JY1 C50 C50 C CH2 0 5.621 -14.007 27.673 +JY1 C51 C51 C CH2 0 5.910 -12.552 27.373 +JY1 C52 C52 C CR5 0 7.087 -12.573 26.444 +JY1 N08 N08 N N31 0 10.389 -23.415 17.651 +JY1 N18 N18 N NH1 0 11.991 -24.781 14.620 +JY1 N21 N21 N NR5 0 14.790 -26.251 14.252 +JY1 N34 N34 N N31 0 8.913 -18.801 24.028 +JY1 N44 N44 N NH1 0 8.330 -15.826 23.595 +JY1 N47 N47 N NR5 0 7.534 -13.880 26.331 +JY1 O17 O17 O O 0 10.345 -25.603 15.968 +JY1 O23 O23 O O 0 15.383 -27.962 12.783 +JY1 O27 O27 O O 0 14.819 -24.332 15.573 +JY1 O43 O43 O O 0 6.313 -16.474 24.425 +JY1 O49 O49 O O 0 7.041 -15.956 27.273 +JY1 O53 O53 O O 0 7.582 -11.597 25.869 +JY1 P02 P02 P P1 -2 8.626 -20.196 18.941 +JY1 P10 P10 P P1 -2 10.301 -23.920 20.385 +JY1 P28 P28 P P1 -2 10.664 -20.336 22.350 +JY1 P36 P36 P P1 -2 6.877 -22.186 21.960 +JY1 H1 H1 H H 0 9.969 -26.254 20.358 +JY1 H2 H2 H H 0 8.831 -25.571 21.187 +JY1 H3 H3 H H 0 7.927 -26.562 19.321 +JY1 H4 H4 H H 0 8.912 -25.746 18.376 +JY1 H5 H5 H H 0 7.766 -24.987 19.177 +JY1 H6 H6 H H 0 12.129 -23.335 21.732 +JY1 H7 H7 H H 0 11.157 -24.247 22.550 +JY1 H8 H8 H H 0 13.177 -25.318 22.294 +JY1 H9 H9 H H 0 13.093 -25.171 20.714 +JY1 H10 H10 H H 0 12.082 -26.134 21.480 +JY1 H11 H11 H H 0 10.579 -22.704 15.783 +JY1 H12 H12 H H 0 11.970 -23.007 16.460 +JY1 H13 H13 H H 0 6.714 -20.342 17.567 +JY1 H14 H14 H H 0 7.939 -20.953 16.810 +JY1 H15 H15 H H 0 6.248 -22.520 17.366 +JY1 H16 H16 H H 0 6.674 -22.340 18.890 +JY1 H17 H17 H H 0 7.703 -22.943 17.842 +JY1 H18 H18 H H 0 7.149 -18.367 18.739 +JY1 H19 H19 H H 0 7.253 -18.794 20.241 +JY1 H20 H20 H H 0 8.150 -16.755 20.220 +JY1 H21 H21 H H 0 8.923 -17.021 18.857 +JY1 H22 H22 H H 0 9.437 -17.694 20.204 +JY1 H23 H23 H H 0 10.749 -19.315 18.435 +JY1 H24 H24 H H 0 9.736 -18.986 17.257 +JY1 H25 H25 H H 0 10.370 -20.435 17.376 +JY1 H26 H26 H H 0 11.606 -24.731 18.592 +JY1 H27 H27 H H 0 11.986 -23.214 18.878 +JY1 H28 H28 H H 0 11.556 -26.609 13.909 +JY1 H29 H29 H H 0 12.615 -25.823 13.029 +JY1 H30 H30 H H 0 13.408 -27.709 14.460 +JY1 H31 H31 H H 0 13.370 -26.636 15.625 +JY1 H32 H32 H H 0 17.111 -25.927 12.320 +JY1 H33 H33 H H 0 17.647 -26.591 13.653 +JY1 H34 H34 H H 0 16.544 -24.074 13.388 +JY1 H35 H35 H H 0 17.343 -24.631 14.636 +JY1 H36 H36 H H 0 11.560 -18.983 20.666 +JY1 H37 H37 H H 0 12.601 -19.130 21.832 +JY1 H38 H38 H H 0 13.435 -20.148 19.940 +JY1 H39 H39 H H 0 12.140 -21.068 19.850 +JY1 H40 H40 H H 0 13.169 -21.259 21.050 +JY1 H41 H41 H H 0 12.306 -21.656 23.382 +JY1 H42 H42 H H 0 12.081 -20.361 24.224 +JY1 H43 H43 H H 0 11.391 -22.201 25.437 +JY1 H44 H44 H H 0 10.371 -22.590 24.277 +JY1 H45 H45 H H 0 10.139 -21.266 25.130 +JY1 H46 H46 H H 0 9.952 -18.106 22.424 +JY1 H47 H47 H H 0 10.859 -18.424 23.670 +JY1 H48 H48 H H 0 7.606 -21.444 24.061 +JY1 H49 H49 H H 0 7.811 -23.015 23.944 +JY1 H50 H50 H H 0 6.367 -22.421 24.236 +JY1 H51 H51 H H 0 6.129 -23.983 20.643 +JY1 H52 H52 H H 0 6.831 -24.534 21.929 +JY1 H53 H53 H H 0 4.621 -25.150 21.971 +JY1 H54 H54 H H 0 4.165 -23.633 21.836 +JY1 H55 H55 H H 0 4.877 -24.135 23.168 +JY1 H56 H56 H H 0 4.891 -21.134 22.656 +JY1 H57 H57 H H 0 5.903 -20.059 22.139 +JY1 H58 H58 H H 0 4.059 -20.120 20.762 +JY1 H59 H59 H H 0 4.360 -21.649 20.436 +JY1 H60 H60 H H 0 5.371 -20.518 19.954 +JY1 H61 H61 H H 0 7.689 -18.246 22.515 +JY1 H62 H62 H H 0 6.929 -18.733 23.790 +JY1 H63 H63 H H 0 8.914 -13.917 23.482 +JY1 H64 H64 H H 0 7.392 -14.081 23.891 +JY1 H65 H65 H H 0 9.370 -13.575 25.563 +JY1 H66 H66 H H 0 9.059 -15.104 25.833 +JY1 H67 H67 H H 0 5.550 -14.157 28.631 +JY1 H68 H68 H H 0 4.793 -14.291 27.248 +JY1 H69 H69 H H 0 6.125 -12.067 28.188 +JY1 H70 H70 H H 0 5.144 -12.128 26.948 +JY1 H71 H71 H H 0 10.027 -22.643 17.832 +JY1 H73 H73 H H 0 12.378 -24.045 14.340 +JY1 H74 H74 H H 0 9.100 -18.448 24.822 +JY1 H76 H76 H H 0 8.988 -16.062 23.076 loop_ _chem_comp_tree.comp_id @@ -430,10 +429,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -JY1 P02 RH01 SING n 2.29 0.06 2.29 0.06 -JY1 P10 RH01 SING n 2.29 0.06 2.29 0.06 -JY1 P28 RH01 SING n 2.29 0.06 2.29 0.06 -JY1 P36 RH01 SING n 2.29 0.06 2.29 0.06 +JY1 P02 RH01 SINGLE n 2.29 0.06 2.29 0.06 +JY1 P10 RH01 SINGLE n 2.29 0.06 2.29 0.06 +JY1 P28 RH01 SINGLE n 2.29 0.06 2.29 0.06 +JY1 P36 RH01 SINGLE n 2.29 0.06 2.29 0.06 JY1 C11 C12 SINGLE n 1.503 0.0200 1.503 0.0200 JY1 C11 P10 SINGLE n 1.843 0.0200 1.843 0.0200 JY1 C13 C14 SINGLE n 1.503 0.0200 1.503 0.0200 @@ -566,240 +565,252 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -JY1 C12 C11 P10 113.902 1.50 -JY1 C12 C11 H1 108.937 3.00 -JY1 C12 C11 H2 108.937 3.00 -JY1 P10 C11 H1 108.773 2.33 -JY1 P10 C11 H2 108.773 2.33 -JY1 H1 C11 H2 109.680 3.00 -JY1 C11 C12 H3 109.701 2.03 -JY1 C11 C12 H4 109.701 2.03 -JY1 C11 C12 H5 109.701 2.03 -JY1 H3 C12 H4 109.374 1.50 -JY1 H3 C12 H5 109.374 1.50 -JY1 H4 C12 H5 109.374 1.50 -JY1 C14 C13 P10 113.902 1.50 -JY1 C14 C13 H6 108.937 3.00 -JY1 C14 C13 H7 108.937 3.00 -JY1 P10 C13 H6 108.773 2.33 -JY1 P10 C13 H7 108.773 2.33 -JY1 H6 C13 H7 109.680 3.00 -JY1 C13 C14 H8 109.701 2.03 -JY1 C13 C14 H9 109.701 2.03 -JY1 C13 C14 H10 109.701 2.03 -JY1 H8 C14 H9 109.374 1.50 -JY1 H8 C14 H10 109.374 1.50 -JY1 H9 C14 H10 109.374 1.50 -JY1 C16 C15 N08 112.035 3.00 -JY1 C16 C15 H11 108.839 1.76 -JY1 C16 C15 H12 108.839 1.76 -JY1 N08 C15 H11 108.936 1.50 -JY1 N08 C15 H12 108.936 1.50 -JY1 H11 C15 H12 107.977 1.96 -JY1 C04 C03 P02 113.902 1.50 -JY1 C04 C03 H13 108.937 3.00 -JY1 C04 C03 H14 108.937 3.00 -JY1 P02 C03 H13 108.773 2.33 -JY1 P02 C03 H14 108.773 2.33 -JY1 H13 C03 H14 109.680 3.00 -JY1 C03 C04 H15 109.701 2.03 -JY1 C03 C04 H16 109.701 2.03 -JY1 C03 C04 H17 109.701 2.03 -JY1 H15 C04 H16 109.374 1.50 -JY1 H15 C04 H17 109.374 1.50 -JY1 H16 C04 H17 109.374 1.50 -JY1 C06 C05 P02 113.902 1.50 -JY1 C06 C05 H18 108.937 3.00 -JY1 C06 C05 H19 108.937 3.00 -JY1 P02 C05 H18 108.773 2.33 -JY1 P02 C05 H19 108.773 2.33 -JY1 H18 C05 H19 109.680 3.00 -JY1 C05 C06 H20 109.701 2.03 -JY1 C05 C06 H21 109.701 2.03 -JY1 C05 C06 H22 109.701 2.03 -JY1 H20 C06 H21 109.374 1.50 -JY1 H20 C06 H22 109.374 1.50 -JY1 H21 C06 H22 109.374 1.50 -JY1 P02 C07 H23 109.478 1.50 -JY1 P02 C07 H24 109.478 1.50 -JY1 P02 C07 H25 109.478 1.50 -JY1 H23 C07 H24 109.429 1.59 -JY1 H23 C07 H25 109.429 1.59 -JY1 H24 C07 H25 109.429 1.59 -JY1 P10 C09 N08 114.541 3.00 -JY1 P10 C09 H26 108.106 3.00 -JY1 P10 C09 H27 108.106 3.00 -JY1 N08 C09 H26 109.064 1.50 -JY1 N08 C09 H27 109.064 1.50 -JY1 H26 C09 H27 108.136 1.50 -JY1 C15 C16 N18 115.829 1.85 -JY1 C15 C16 O17 121.030 1.56 -JY1 N18 C16 O17 123.141 1.50 -JY1 C20 C19 N18 112.837 1.50 -JY1 C20 C19 H28 109.296 1.50 -JY1 C20 C19 H29 109.296 1.50 -JY1 N18 C19 H28 109.259 1.50 -JY1 N18 C19 H29 109.259 1.50 -JY1 H28 C19 H29 107.963 1.50 -JY1 C19 C20 N21 112.242 1.50 -JY1 C19 C20 H30 109.134 1.50 -JY1 C19 C20 H31 109.134 1.50 -JY1 N21 C20 H30 109.234 1.50 -JY1 N21 C20 H31 109.234 1.50 -JY1 H30 C20 H31 107.923 1.50 -JY1 C24 C22 N21 108.611 1.50 -JY1 C24 C22 O23 127.179 2.53 -JY1 N21 C22 O23 124.210 1.50 -JY1 C22 C24 C25 105.304 1.50 -JY1 C22 C24 H32 110.633 1.50 -JY1 C22 C24 H33 110.633 1.50 -JY1 C25 C24 H32 110.857 1.50 -JY1 C25 C24 H33 110.857 1.50 -JY1 H32 C24 H33 108.814 1.50 -JY1 C24 C25 C26 105.304 1.50 -JY1 C24 C25 H34 110.857 1.50 -JY1 C24 C25 H35 110.857 1.50 -JY1 C26 C25 H34 110.633 1.50 -JY1 C26 C25 H35 110.633 1.50 -JY1 H34 C25 H35 108.814 1.50 -JY1 C25 C26 N21 108.611 1.50 -JY1 C25 C26 O27 127.179 2.53 -JY1 N21 C26 O27 124.210 1.50 -JY1 C30 C29 P28 113.902 1.50 -JY1 C30 C29 H36 108.937 3.00 -JY1 C30 C29 H37 108.937 3.00 -JY1 P28 C29 H36 108.773 2.33 -JY1 P28 C29 H37 108.773 2.33 -JY1 H36 C29 H37 109.680 3.00 -JY1 C29 C30 H38 109.701 2.03 -JY1 C29 C30 H39 109.701 2.03 -JY1 C29 C30 H40 109.701 2.03 -JY1 H38 C30 H39 109.374 1.50 -JY1 H38 C30 H40 109.374 1.50 -JY1 H39 C30 H40 109.374 1.50 -JY1 C32 C31 P28 113.902 1.50 -JY1 C32 C31 H41 108.937 3.00 -JY1 C32 C31 H42 108.937 3.00 -JY1 P28 C31 H41 108.773 2.33 -JY1 P28 C31 H42 108.773 2.33 -JY1 H41 C31 H42 109.680 3.00 -JY1 C31 C32 H43 109.701 2.03 -JY1 C31 C32 H44 109.701 2.03 -JY1 C31 C32 H45 109.701 2.03 -JY1 H43 C32 H44 109.374 1.50 -JY1 H43 C32 H45 109.374 1.50 -JY1 H44 C32 H45 109.374 1.50 -JY1 P28 C33 N34 114.541 3.00 -JY1 P28 C33 H46 108.106 3.00 -JY1 P28 C33 H47 108.106 3.00 -JY1 N34 C33 H46 109.064 1.50 -JY1 N34 C33 H47 109.064 1.50 -JY1 H46 C33 H47 108.136 1.50 -JY1 P36 C35 H48 109.478 1.50 -JY1 P36 C35 H49 109.478 1.50 -JY1 P36 C35 H50 109.478 1.50 -JY1 H48 C35 H49 109.429 1.59 -JY1 H48 C35 H50 109.429 1.59 -JY1 H49 C35 H50 109.429 1.59 -JY1 C38 C37 P36 113.902 1.50 -JY1 C38 C37 H51 108.937 3.00 -JY1 C38 C37 H52 108.937 3.00 -JY1 P36 C37 H51 108.773 2.33 -JY1 P36 C37 H52 108.773 2.33 -JY1 H51 C37 H52 109.680 3.00 -JY1 C37 C38 H53 109.701 2.03 -JY1 C37 C38 H54 109.701 2.03 -JY1 C37 C38 H55 109.701 2.03 -JY1 H53 C38 H54 109.374 1.50 -JY1 H53 C38 H55 109.374 1.50 -JY1 H54 C38 H55 109.374 1.50 -JY1 C40 C39 P36 113.902 1.50 -JY1 C40 C39 H56 108.937 3.00 -JY1 C40 C39 H57 108.937 3.00 -JY1 P36 C39 H56 108.773 2.33 -JY1 P36 C39 H57 108.773 2.33 -JY1 H56 C39 H57 109.680 3.00 -JY1 C39 C40 H58 109.701 2.03 -JY1 C39 C40 H59 109.701 2.03 -JY1 C39 C40 H60 109.701 2.03 -JY1 H58 C40 H59 109.374 1.50 -JY1 H58 C40 H60 109.374 1.50 -JY1 H59 C40 H60 109.374 1.50 -JY1 C42 C41 N34 112.035 3.00 -JY1 C42 C41 H61 108.839 1.76 -JY1 C42 C41 H62 108.839 1.76 -JY1 N34 C41 H61 108.936 1.50 -JY1 N34 C41 H62 108.936 1.50 -JY1 H61 C41 H62 107.977 1.96 -JY1 C41 C42 N44 115.829 1.85 -JY1 C41 C42 O43 121.030 1.56 -JY1 N44 C42 O43 123.141 1.50 -JY1 C46 C45 N44 112.837 1.50 -JY1 C46 C45 H63 109.296 1.50 -JY1 C46 C45 H64 109.296 1.50 -JY1 N44 C45 H63 109.259 1.50 -JY1 N44 C45 H64 109.259 1.50 -JY1 H63 C45 H64 107.963 1.50 -JY1 C45 C46 N47 112.242 1.50 -JY1 C45 C46 H65 109.134 1.50 -JY1 C45 C46 H66 109.134 1.50 -JY1 N47 C46 H65 109.234 1.50 -JY1 N47 C46 H66 109.234 1.50 -JY1 H65 C46 H66 107.923 1.50 -JY1 C50 C48 N47 108.611 1.50 -JY1 C50 C48 O49 127.179 2.53 -JY1 N47 C48 O49 124.210 1.50 -JY1 C48 C50 C51 105.304 1.50 -JY1 C48 C50 H67 110.633 1.50 -JY1 C48 C50 H68 110.633 1.50 -JY1 C51 C50 H67 110.857 1.50 -JY1 C51 C50 H68 110.857 1.50 -JY1 H67 C50 H68 108.814 1.50 -JY1 C50 C51 C52 105.304 1.50 -JY1 C50 C51 H69 110.857 1.50 -JY1 C50 C51 H70 110.857 1.50 -JY1 C52 C51 H69 110.633 1.50 -JY1 C52 C51 H70 110.633 1.50 -JY1 H69 C51 H70 108.814 1.50 -JY1 C51 C52 N47 108.611 1.50 -JY1 C51 C52 O53 127.179 2.53 -JY1 N47 C52 O53 124.210 1.50 -JY1 C09 N08 C15 112.338 1.50 -JY1 C09 N08 H71 111.099 3.00 -JY1 C15 N08 H71 109.450 3.00 -JY1 C16 N18 C19 122.487 3.00 -JY1 C16 N18 H73 118.420 2.01 -JY1 C19 N18 H73 119.092 1.50 -JY1 C20 N21 C22 123.256 3.00 -JY1 C20 N21 C26 123.256 3.00 -JY1 C22 N21 C26 113.488 1.50 -JY1 C33 N34 C41 112.338 1.50 -JY1 C33 N34 H74 111.099 3.00 -JY1 C41 N34 H74 109.450 3.00 -JY1 C42 N44 C45 122.487 3.00 -JY1 C42 N44 H76 118.420 2.01 -JY1 C45 N44 H76 119.092 1.50 -JY1 C46 N47 C48 123.256 3.00 -JY1 C46 N47 C52 123.256 3.00 -JY1 C48 N47 C52 113.488 1.50 -JY1 C03 P02 C05 104.697 3.00 -JY1 C03 P02 C07 99.309 3.00 -JY1 C05 P02 C07 99.309 3.00 -JY1 C11 P10 C13 104.697 3.00 -JY1 C11 P10 C09 102.667 3.00 -JY1 C13 P10 C09 102.667 3.00 -JY1 C29 P28 C31 104.697 3.00 -JY1 C29 P28 C33 102.667 3.00 -JY1 C31 P28 C33 102.667 3.00 -JY1 C35 P36 C37 99.309 3.00 -JY1 C35 P36 C39 99.309 3.00 -JY1 C37 P36 C39 104.697 3.00 -JY1 P02 RH01 P10 109.471 5.0 -JY1 P02 RH01 P36 109.471 5.0 -JY1 P02 RH01 P28 109.471 5.0 -JY1 P10 RH01 P36 109.471 5.0 -JY1 P10 RH01 P28 109.471 5.0 -JY1 P36 RH01 P28 109.471 5.0 +JY1 RH01 P02 C03 109.47 5.0 +JY1 RH01 P02 C05 109.47 5.0 +JY1 RH01 P02 C07 109.47 5.0 +JY1 RH01 P10 C11 109.47 5.0 +JY1 RH01 P10 C13 109.47 5.0 +JY1 RH01 P10 C09 109.47 5.0 +JY1 RH01 P28 C29 109.47 5.0 +JY1 RH01 P28 C31 109.47 5.0 +JY1 RH01 P28 C33 109.47 5.0 +JY1 RH01 P36 C35 109.47 5.0 +JY1 RH01 P36 C37 109.47 5.0 +JY1 RH01 P36 C39 109.47 5.0 +JY1 C12 C11 P10 113.902 1.50 +JY1 C12 C11 H1 108.937 3.00 +JY1 C12 C11 H2 108.937 3.00 +JY1 P10 C11 H1 108.773 2.33 +JY1 P10 C11 H2 108.773 2.33 +JY1 H1 C11 H2 109.680 3.00 +JY1 C11 C12 H3 109.701 2.03 +JY1 C11 C12 H4 109.701 2.03 +JY1 C11 C12 H5 109.701 2.03 +JY1 H3 C12 H4 109.374 1.50 +JY1 H3 C12 H5 109.374 1.50 +JY1 H4 C12 H5 109.374 1.50 +JY1 C14 C13 P10 113.902 1.50 +JY1 C14 C13 H6 108.937 3.00 +JY1 C14 C13 H7 108.937 3.00 +JY1 P10 C13 H6 108.773 2.33 +JY1 P10 C13 H7 108.773 2.33 +JY1 H6 C13 H7 109.680 3.00 +JY1 C13 C14 H8 109.701 2.03 +JY1 C13 C14 H9 109.701 2.03 +JY1 C13 C14 H10 109.701 2.03 +JY1 H8 C14 H9 109.374 1.50 +JY1 H8 C14 H10 109.374 1.50 +JY1 H9 C14 H10 109.374 1.50 +JY1 C16 C15 N08 112.035 3.00 +JY1 C16 C15 H11 108.839 1.76 +JY1 C16 C15 H12 108.839 1.76 +JY1 N08 C15 H11 108.936 1.50 +JY1 N08 C15 H12 108.936 1.50 +JY1 H11 C15 H12 107.977 1.96 +JY1 C04 C03 P02 113.902 1.50 +JY1 C04 C03 H13 108.937 3.00 +JY1 C04 C03 H14 108.937 3.00 +JY1 P02 C03 H13 108.773 2.33 +JY1 P02 C03 H14 108.773 2.33 +JY1 H13 C03 H14 109.680 3.00 +JY1 C03 C04 H15 109.701 2.03 +JY1 C03 C04 H16 109.701 2.03 +JY1 C03 C04 H17 109.701 2.03 +JY1 H15 C04 H16 109.374 1.50 +JY1 H15 C04 H17 109.374 1.50 +JY1 H16 C04 H17 109.374 1.50 +JY1 C06 C05 P02 113.902 1.50 +JY1 C06 C05 H18 108.937 3.00 +JY1 C06 C05 H19 108.937 3.00 +JY1 P02 C05 H18 108.773 2.33 +JY1 P02 C05 H19 108.773 2.33 +JY1 H18 C05 H19 109.680 3.00 +JY1 C05 C06 H20 109.701 2.03 +JY1 C05 C06 H21 109.701 2.03 +JY1 C05 C06 H22 109.701 2.03 +JY1 H20 C06 H21 109.374 1.50 +JY1 H20 C06 H22 109.374 1.50 +JY1 H21 C06 H22 109.374 1.50 +JY1 P02 C07 H23 109.478 1.50 +JY1 P02 C07 H24 109.478 1.50 +JY1 P02 C07 H25 109.478 1.50 +JY1 H23 C07 H24 109.429 1.59 +JY1 H23 C07 H25 109.429 1.59 +JY1 H24 C07 H25 109.429 1.59 +JY1 P10 C09 N08 114.541 3.00 +JY1 P10 C09 H26 108.106 3.00 +JY1 P10 C09 H27 108.106 3.00 +JY1 N08 C09 H26 109.064 1.50 +JY1 N08 C09 H27 109.064 1.50 +JY1 H26 C09 H27 108.136 1.50 +JY1 C15 C16 N18 115.829 1.85 +JY1 C15 C16 O17 121.030 1.56 +JY1 N18 C16 O17 123.141 1.50 +JY1 C20 C19 N18 112.837 1.50 +JY1 C20 C19 H28 109.296 1.50 +JY1 C20 C19 H29 109.296 1.50 +JY1 N18 C19 H28 109.259 1.50 +JY1 N18 C19 H29 109.259 1.50 +JY1 H28 C19 H29 107.963 1.50 +JY1 C19 C20 N21 112.242 1.50 +JY1 C19 C20 H30 109.134 1.50 +JY1 C19 C20 H31 109.134 1.50 +JY1 N21 C20 H30 109.234 1.50 +JY1 N21 C20 H31 109.234 1.50 +JY1 H30 C20 H31 107.923 1.50 +JY1 C24 C22 N21 108.611 1.50 +JY1 C24 C22 O23 127.179 2.53 +JY1 N21 C22 O23 124.210 1.50 +JY1 C22 C24 C25 105.304 1.50 +JY1 C22 C24 H32 110.633 1.50 +JY1 C22 C24 H33 110.633 1.50 +JY1 C25 C24 H32 110.857 1.50 +JY1 C25 C24 H33 110.857 1.50 +JY1 H32 C24 H33 108.814 1.50 +JY1 C24 C25 C26 105.304 1.50 +JY1 C24 C25 H34 110.857 1.50 +JY1 C24 C25 H35 110.857 1.50 +JY1 C26 C25 H34 110.633 1.50 +JY1 C26 C25 H35 110.633 1.50 +JY1 H34 C25 H35 108.814 1.50 +JY1 C25 C26 N21 108.611 1.50 +JY1 C25 C26 O27 127.179 2.53 +JY1 N21 C26 O27 124.210 1.50 +JY1 C30 C29 P28 113.902 1.50 +JY1 C30 C29 H36 108.937 3.00 +JY1 C30 C29 H37 108.937 3.00 +JY1 P28 C29 H36 108.773 2.33 +JY1 P28 C29 H37 108.773 2.33 +JY1 H36 C29 H37 109.680 3.00 +JY1 C29 C30 H38 109.701 2.03 +JY1 C29 C30 H39 109.701 2.03 +JY1 C29 C30 H40 109.701 2.03 +JY1 H38 C30 H39 109.374 1.50 +JY1 H38 C30 H40 109.374 1.50 +JY1 H39 C30 H40 109.374 1.50 +JY1 C32 C31 P28 113.902 1.50 +JY1 C32 C31 H41 108.937 3.00 +JY1 C32 C31 H42 108.937 3.00 +JY1 P28 C31 H41 108.773 2.33 +JY1 P28 C31 H42 108.773 2.33 +JY1 H41 C31 H42 109.680 3.00 +JY1 C31 C32 H43 109.701 2.03 +JY1 C31 C32 H44 109.701 2.03 +JY1 C31 C32 H45 109.701 2.03 +JY1 H43 C32 H44 109.374 1.50 +JY1 H43 C32 H45 109.374 1.50 +JY1 H44 C32 H45 109.374 1.50 +JY1 P28 C33 N34 114.541 3.00 +JY1 P28 C33 H46 108.106 3.00 +JY1 P28 C33 H47 108.106 3.00 +JY1 N34 C33 H46 109.064 1.50 +JY1 N34 C33 H47 109.064 1.50 +JY1 H46 C33 H47 108.136 1.50 +JY1 P36 C35 H48 109.478 1.50 +JY1 P36 C35 H49 109.478 1.50 +JY1 P36 C35 H50 109.478 1.50 +JY1 H48 C35 H49 109.429 1.59 +JY1 H48 C35 H50 109.429 1.59 +JY1 H49 C35 H50 109.429 1.59 +JY1 C38 C37 P36 113.902 1.50 +JY1 C38 C37 H51 108.937 3.00 +JY1 C38 C37 H52 108.937 3.00 +JY1 P36 C37 H51 108.773 2.33 +JY1 P36 C37 H52 108.773 2.33 +JY1 H51 C37 H52 109.680 3.00 +JY1 C37 C38 H53 109.701 2.03 +JY1 C37 C38 H54 109.701 2.03 +JY1 C37 C38 H55 109.701 2.03 +JY1 H53 C38 H54 109.374 1.50 +JY1 H53 C38 H55 109.374 1.50 +JY1 H54 C38 H55 109.374 1.50 +JY1 C40 C39 P36 113.902 1.50 +JY1 C40 C39 H56 108.937 3.00 +JY1 C40 C39 H57 108.937 3.00 +JY1 P36 C39 H56 108.773 2.33 +JY1 P36 C39 H57 108.773 2.33 +JY1 H56 C39 H57 109.680 3.00 +JY1 C39 C40 H58 109.701 2.03 +JY1 C39 C40 H59 109.701 2.03 +JY1 C39 C40 H60 109.701 2.03 +JY1 H58 C40 H59 109.374 1.50 +JY1 H58 C40 H60 109.374 1.50 +JY1 H59 C40 H60 109.374 1.50 +JY1 C42 C41 N34 112.035 3.00 +JY1 C42 C41 H61 108.839 1.76 +JY1 C42 C41 H62 108.839 1.76 +JY1 N34 C41 H61 108.936 1.50 +JY1 N34 C41 H62 108.936 1.50 +JY1 H61 C41 H62 107.977 1.96 +JY1 C41 C42 N44 115.829 1.85 +JY1 C41 C42 O43 121.030 1.56 +JY1 N44 C42 O43 123.141 1.50 +JY1 C46 C45 N44 112.837 1.50 +JY1 C46 C45 H63 109.296 1.50 +JY1 C46 C45 H64 109.296 1.50 +JY1 N44 C45 H63 109.259 1.50 +JY1 N44 C45 H64 109.259 1.50 +JY1 H63 C45 H64 107.963 1.50 +JY1 C45 C46 N47 112.242 1.50 +JY1 C45 C46 H65 109.134 1.50 +JY1 C45 C46 H66 109.134 1.50 +JY1 N47 C46 H65 109.234 1.50 +JY1 N47 C46 H66 109.234 1.50 +JY1 H65 C46 H66 107.923 1.50 +JY1 C50 C48 N47 108.611 1.50 +JY1 C50 C48 O49 127.179 2.53 +JY1 N47 C48 O49 124.210 1.50 +JY1 C48 C50 C51 105.304 1.50 +JY1 C48 C50 H67 110.633 1.50 +JY1 C48 C50 H68 110.633 1.50 +JY1 C51 C50 H67 110.857 1.50 +JY1 C51 C50 H68 110.857 1.50 +JY1 H67 C50 H68 108.814 1.50 +JY1 C50 C51 C52 105.304 1.50 +JY1 C50 C51 H69 110.857 1.50 +JY1 C50 C51 H70 110.857 1.50 +JY1 C52 C51 H69 110.633 1.50 +JY1 C52 C51 H70 110.633 1.50 +JY1 H69 C51 H70 108.814 1.50 +JY1 C51 C52 N47 108.611 1.50 +JY1 C51 C52 O53 127.179 2.53 +JY1 N47 C52 O53 124.210 1.50 +JY1 C09 N08 C15 112.338 1.50 +JY1 C09 N08 H71 111.099 3.00 +JY1 C15 N08 H71 109.450 3.00 +JY1 C16 N18 C19 122.487 3.00 +JY1 C16 N18 H73 118.420 2.01 +JY1 C19 N18 H73 119.092 1.50 +JY1 C20 N21 C22 123.256 3.00 +JY1 C20 N21 C26 123.256 3.00 +JY1 C22 N21 C26 113.488 1.50 +JY1 C33 N34 C41 112.338 1.50 +JY1 C33 N34 H74 111.099 3.00 +JY1 C41 N34 H74 109.450 3.00 +JY1 C42 N44 C45 122.487 3.00 +JY1 C42 N44 H76 118.420 2.01 +JY1 C45 N44 H76 119.092 1.50 +JY1 C46 N47 C48 123.256 3.00 +JY1 C46 N47 C52 123.256 3.00 +JY1 C48 N47 C52 113.488 1.50 +JY1 C03 P02 C05 104.697 3.00 +JY1 C03 P02 C07 99.309 3.00 +JY1 C05 P02 C07 99.309 3.00 +JY1 C11 P10 C13 104.697 3.00 +JY1 C11 P10 C09 102.667 3.00 +JY1 C13 P10 C09 102.667 3.00 +JY1 C29 P28 C31 104.697 3.00 +JY1 C29 P28 C33 102.667 3.00 +JY1 C31 P28 C33 102.667 3.00 +JY1 C35 P36 C37 99.309 3.00 +JY1 C35 P36 C39 99.309 3.00 +JY1 C37 P36 C39 104.697 3.00 +JY1 P02 RH01 P10 109.47 5.0 +JY1 P02 RH01 P36 109.47 5.0 +JY1 P02 RH01 P28 109.47 5.0 +JY1 P10 RH01 P36 109.47 5.0 +JY1 P10 RH01 P28 109.47 5.0 +JY1 P36 RH01 P28 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -811,56 +822,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -JY1 sp3_sp3_19 P10 C11 C12 H3 180.000 10.0 3 -JY1 sp3_sp3_28 C12 C11 P10 C13 180.000 10.0 3 -JY1 sp3_sp3_182 P10 C09 N08 C15 -60.000 10.0 3 -JY1 sp3_sp3_85 N08 C09 P10 C11 180.000 10.0 3 -JY1 sp2_sp2_9 C15 C16 N18 C19 180.000 5.0 2 -JY1 sp2_sp2_12 O17 C16 N18 H73 180.000 5.0 2 -JY1 sp3_sp3_91 N18 C19 C20 N21 180.000 10.0 3 -JY1 sp2_sp3_32 C16 N18 C19 C20 120.000 20.0 6 -JY1 sp2_sp3_38 C22 N21 C20 C19 -90.000 20.0 6 -JY1 sp2_sp3_4 O23 C22 C24 C25 180.000 20.0 6 -JY1 sp2_sp2_13 C24 C22 N21 C26 0.000 5.0 1 -JY1 sp2_sp2_16 O23 C22 N21 C20 0.000 5.0 1 -JY1 sp3_sp3_1 C22 C24 C25 C26 -60.000 10.0 3 -JY1 sp2_sp3_10 O27 C26 C25 C24 180.000 20.0 6 -JY1 sp2_sp2_1 C25 C26 N21 C22 0.000 5.0 1 -JY1 sp2_sp2_4 O27 C26 N21 C20 0.000 5.0 1 -JY1 sp3_sp3_100 P28 C29 C30 H38 180.000 10.0 3 -JY1 sp3_sp3_109 C30 C29 P28 C31 180.000 10.0 3 -JY1 sp3_sp3_115 P28 C31 C32 H43 180.000 10.0 3 -JY1 sp3_sp3_124 C32 C31 P28 C29 180.000 10.0 3 -JY1 sp3_sp3_194 P28 C33 N34 C41 -60.000 10.0 3 -JY1 sp3_sp3_130 N34 C33 P28 C29 180.000 10.0 3 -JY1 sp3_sp3_136 H48 C35 P36 C37 180.000 10.0 3 -JY1 sp3_sp3_142 P36 C37 C38 H53 180.000 10.0 3 -JY1 sp3_sp3_151 C38 C37 P36 C35 180.000 10.0 3 -JY1 sp3_sp3_157 P36 C39 C40 H58 180.000 10.0 3 -JY1 sp3_sp3_166 C40 C39 P36 C35 180.000 10.0 3 -JY1 sp2_sp3_44 N44 C42 C41 N34 120.000 20.0 6 -JY1 sp3_sp3_199 C42 C41 N34 C33 180.000 10.0 3 -JY1 sp2_sp2_17 C41 C42 N44 C45 180.000 5.0 2 -JY1 sp2_sp2_20 O43 C42 N44 H76 180.000 5.0 2 -JY1 sp3_sp3_34 P10 C13 C14 H8 180.000 10.0 3 -JY1 sp3_sp3_43 C14 C13 P10 C11 180.000 10.0 3 -JY1 sp3_sp3_172 N44 C45 C46 N47 180.000 10.0 3 -JY1 sp2_sp3_50 C42 N44 C45 C46 120.000 20.0 6 -JY1 sp2_sp3_56 C48 N47 C46 C45 -90.000 20.0 6 -JY1 sp2_sp3_16 O49 C48 C50 C51 180.000 20.0 6 -JY1 sp2_sp2_21 C50 C48 N47 C52 0.000 5.0 1 -JY1 sp2_sp2_24 O49 C48 N47 C46 0.000 5.0 1 -JY1 sp3_sp3_10 C48 C50 C51 C52 -60.000 10.0 3 -JY1 sp2_sp3_22 O53 C52 C51 C50 180.000 20.0 6 -JY1 sp2_sp2_5 C51 C52 N47 C48 0.000 5.0 1 -JY1 sp2_sp2_8 O53 C52 N47 C46 0.000 5.0 1 -JY1 sp2_sp3_26 N18 C16 C15 N08 120.000 20.0 6 -JY1 sp3_sp3_187 C16 C15 N08 C09 180.000 10.0 3 -JY1 sp3_sp3_58 C04 C03 P02 C05 180.000 10.0 3 -JY1 sp3_sp3_49 P02 C03 C04 H15 180.000 10.0 3 -JY1 sp3_sp3_73 C06 C05 P02 C03 180.000 10.0 3 -JY1 sp3_sp3_64 P02 C05 C06 H20 180.000 10.0 3 -JY1 sp3_sp3_79 H23 C07 P02 C03 180.000 10.0 3 +JY1 sp3_sp3_1 P10 C11 C12 H3 180.000 10.0 3 +JY1 sp3_sp3_2 C12 C11 P10 C13 180.000 10.0 3 +JY1 sp3_sp3_3 P10 C09 N08 C15 -60.000 10.0 3 +JY1 sp3_sp3_4 N08 C09 P10 C11 180.000 10.0 3 +JY1 sp2_sp2_1 C15 C16 N18 C19 180.000 5.0 2 +JY1 sp3_sp3_5 N18 C19 C20 N21 180.000 10.0 3 +JY1 sp2_sp3_1 C16 N18 C19 C20 120.000 20.0 6 +JY1 sp2_sp3_2 C22 N21 C20 C19 -90.000 20.0 6 +JY1 sp2_sp3_3 O23 C22 C24 C25 180.000 20.0 6 +JY1 sp2_sp2_2 O23 C22 N21 C20 0.000 5.0 1 +JY1 sp3_sp3_6 C22 C24 C25 C26 -60.000 10.0 3 +JY1 sp2_sp3_4 O27 C26 C25 C24 180.000 20.0 6 +JY1 sp2_sp2_3 O27 C26 N21 C20 0.000 5.0 1 +JY1 sp3_sp3_7 P28 C29 C30 H38 180.000 10.0 3 +JY1 sp3_sp3_8 C30 C29 P28 C31 180.000 10.0 3 +JY1 sp3_sp3_9 P28 C31 C32 H43 180.000 10.0 3 +JY1 sp3_sp3_10 C32 C31 P28 C29 180.000 10.0 3 +JY1 sp3_sp3_11 P28 C33 N34 C41 -60.000 10.0 3 +JY1 sp3_sp3_12 N34 C33 P28 C29 180.000 10.0 3 +JY1 sp3_sp3_13 H48 C35 P36 C37 180.000 10.0 3 +JY1 sp3_sp3_14 P36 C37 C38 H53 180.000 10.0 3 +JY1 sp3_sp3_15 C38 C37 P36 C35 180.000 10.0 3 +JY1 sp3_sp3_16 P36 C39 C40 H58 180.000 10.0 3 +JY1 sp3_sp3_17 C40 C39 P36 C35 180.000 10.0 3 +JY1 sp2_sp3_5 N44 C42 C41 N34 120.000 20.0 6 +JY1 sp3_sp3_18 C42 C41 N34 C33 180.000 10.0 3 +JY1 sp2_sp2_4 C41 C42 N44 C45 180.000 5.0 2 +JY1 sp3_sp3_19 P10 C13 C14 H8 180.000 10.0 3 +JY1 sp3_sp3_20 C14 C13 P10 C11 180.000 10.0 3 +JY1 sp3_sp3_21 N44 C45 C46 N47 180.000 10.0 3 +JY1 sp2_sp3_6 C42 N44 C45 C46 120.000 20.0 6 +JY1 sp2_sp3_7 C48 N47 C46 C45 -90.000 20.0 6 +JY1 sp2_sp3_8 O49 C48 C50 C51 180.000 20.0 6 +JY1 sp2_sp2_5 O49 C48 N47 C46 0.000 5.0 1 +JY1 sp3_sp3_22 C48 C50 C51 C52 -60.000 10.0 3 +JY1 sp2_sp3_9 O53 C52 C51 C50 180.000 20.0 6 +JY1 sp2_sp2_6 O53 C52 N47 C46 0.000 5.0 1 +JY1 sp2_sp3_10 N18 C16 C15 N08 120.000 20.0 6 +JY1 sp3_sp3_23 C16 C15 N08 C09 180.000 10.0 3 +JY1 sp3_sp3_24 C04 C03 P02 C05 180.000 10.0 3 +JY1 sp3_sp3_25 P02 C03 C04 H15 180.000 10.0 3 +JY1 sp3_sp3_26 C06 C05 P02 C03 180.000 10.0 3 +JY1 sp3_sp3_27 P02 C05 C06 H20 180.000 10.0 3 +JY1 sp3_sp3_28 H23 C07 P02 C03 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -940,14 +945,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -JY1 acedrg 289 "dictionary generator" -JY1 acedrg_database 12 "data source" -JY1 rdkit 2019.09.1 "Chemoinformatics tool" -JY1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -JY1 servalcat 0.4.62 'optimization tool' +JY1 acedrg 311 'dictionary generator' +JY1 'acedrg_database' 12 'data source' +JY1 rdkit 2019.09.1 'Chemoinformatics tool' +JY1 servalcat 0.4.93 'optimization tool' +JY1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/K3G.cif b/k/K3G.cif index 49cad81832..20d8d3fc33 100644 --- a/k/K3G.cif +++ b/k/K3G.cif @@ -7,296 +7,159 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -K3G K3G "Phosphomolybdate keggin" NON-POLYMER 42 41 . +K3G K3G "Phosphomolybdate keggin" NON-POLYMER 1 0 . data_comp_K3G loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K3G MO1 MO1 MO MO 11.00 12.037 12.036 6.649 -K3G MO2 MO2 MO MO 10.00 14.313 14.254 7.696 -K3G MO3 MO3 MO MO 10.00 12.141 14.315 9.486 -K3G MO4 MO4 MO MO 10.00 12.005 15.390 5.773 -K3G MO5 MO5 MO MO 10.00 15.112 13.352 4.762 -K3G MO6 MO6 MO MO 10.00 13.197 16.924 7.924 -K3G MO7 MO7 MO MO 10.00 13.594 15.417 3.067 -K3G MO8 MO8 MO MO 11.00 13.558 15.377 4.265 -K3G MO9 MO9 MO MO 10.00 10.826 17.279 8.175 -K3G MO10 MO10 MO MO 11.00 10.438 15.906 4.952 -K3G MO11 MO11 MO MO 10.00 15.862 16.847 3.633 -K3G MO12 MO12 MO MO 10.00 12.733 18.204 5.058 -K3G P1 P1 P P1 1 12.093 13.123 4.238 -K3G O1 O1 O O -2 13.561 11.123 7.501 -K3G O2 O2 O O -2 16.148 14.850 8.096 -K3G O3 O3 O O -2 10.618 15.377 10.143 -K3G O4 O4 O O -2 10.828 14.621 7.178 -K3G O5 O5 O O -2 16.044 12.129 3.530 -K3G O6 O6 O O -2 14.173 17.227 9.609 -K3G O7 O7 O O -2 14.096 16.039 1.267 -K3G O8 O8 O O -2 14.499 16.078 5.856 -K3G O9 O9 O O -2 10.163 19.132 8.265 -K3G O10 O10 O O -2 9.177 17.295 4.349 -K3G O11 O11 O O -2 17.368 17.745 2.736 -K3G O12 O12 O O -2 11.813 19.488 3.881 -K3G O13 O13 O O -2 13.435 12.474 8.034 -K3G O14 O14 O O -2 12.387 12.573 8.539 -K3G O15 O15 O O -2 11.349 13.928 7.066 -K3G O16 O16 O O -2 14.002 12.252 6.087 -K3G O17 O17 O O -2 15.739 13.412 6.628 -K3G O18 O18 O O -2 14.394 15.757 8.967 -K3G O19 O19 O O -2 13.232 15.948 9.635 -K3G O20 O20 O O -2 11.607 14.773 7.622 -K3G O21 O21 O O -2 12.130 16.370 3.882 -K3G O22 O22 O O -2 15.362 14.437 3.128 -K3G O23 O23 O O -2 14.414 15.565 6.122 -K3G O24 O24 O O -2 11.344 16.118 9.698 -K3G O25 O25 O O -2 10.320 14.603 6.425 -K3G O26 O26 O O -2 16.102 14.835 3.786 -K3G O27 O27 O O -2 14.828 16.497 5.275 -K3G O28 O28 O O -2 13.830 16.190 6.136 -K3G O29 O29 O O -2 12.285 18.115 9.201 -K3G O30 O30 O O -2 10.286 17.391 6.267 -K3G O31 O31 O O -2 11.798 16.327 3.488 -K3G O32 O32 O O -2 15.216 15.874 2.047 -K3G O33 O33 O O -2 14.137 16.847 5.521 -K3G O34 O34 O O -2 11.292 18.035 6.404 -K3G O35 O35 O O -2 10.824 17.796 5.594 -K3G O36 O36 O O -2 14.431 18.225 3.966 -K3G O37 O37 O OP -1 11.491 11.626 4.682 -K3G O38 O38 O OP -1 12.736 13.865 2.906 -K3G O39 O39 O O 0 13.273 13.387 5.424 -K3G O40 O40 O OP -1 10.615 13.963 4.329 -K3G H H H H 0 12.947 12.156 3.614 - -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -K3G O12 n/a MO12 START -K3G HO12 O12 . . -K3G MO12 O12 O40 . -K3G O33 MO12 . . -K3G O34 MO12 . . -K3G O35 MO12 . . -K3G O36 MO12 MO11 . -K3G MO11 O36 O39 . -K3G O26 MO11 . . -K3G O27 MO11 . . -K3G O32 MO11 . . -K3G O11 MO11 HO11 . -K3G HO11 O11 . . -K3G O39 MO11 MO5 . -K3G MO7 O39 O7 . -K3G O21 MO7 . . -K3G O22 MO7 . . -K3G O7 MO7 HO7 . -K3G HO7 O7 . . -K3G MO5 O39 O5 . -K3G O16 MO5 . . -K3G O17 MO5 . . -K3G O5 MO5 HO5 . -K3G HO5 O5 . . -K3G O40 MO12 P1 . -K3G MO9 O40 O9 . -K3G O24 MO9 . . -K3G O29 MO9 . . -K3G O9 MO9 HO9 . -K3G HO9 O9 . . -K3G MO10 O40 O10 . -K3G O25 MO10 . . -K3G O30 MO10 . . -K3G O31 MO10 . . -K3G O10 MO10 HO10 . -K3G HO10 O10 . . -K3G P1 O40 O37 . -K3G O38 P1 MO2 . -K3G MO8 O38 O8 . -K3G O23 MO8 . . -K3G O28 MO8 . . -K3G O8 MO8 HO8 . -K3G HO8 O8 . . -K3G MO6 O38 O6 . -K3G O18 MO6 . . -K3G O19 MO6 . . -K3G O6 MO6 HO6 . -K3G HO6 O6 . . -K3G MO2 O38 O2 . -K3G O13 MO2 . . -K3G O2 MO2 HO2 . -K3G HO2 O2 . . -K3G O37 P1 MO1 . -K3G MO4 O37 O4 . -K3G O15 MO4 . . -K3G O20 MO4 . . -K3G O4 MO4 HO4 . -K3G HO4 O4 . . -K3G MO3 O37 O3 . -K3G O14 MO3 . . -K3G O3 MO3 HO3 . -K3G HO3 O3 . . -K3G MO1 O37 O1 . -K3G O1 MO1 HO1 . -K3G HO1 O1 . END -K3G MO1 O13 . ADD -K3G MO1 O14 . ADD -K3G MO1 O15 . ADD -K3G MO1 O16 . ADD -K3G MO2 O17 . ADD -K3G MO2 O18 . ADD -K3G MO2 O23 . ADD -K3G MO3 O19 . ADD -K3G MO3 O20 . ADD -K3G MO3 O24 . ADD -K3G MO4 O21 . ADD -K3G MO4 O25 . ADD -K3G MO5 O22 . ADD -K3G MO5 O26 . ADD -K3G MO6 O28 . ADD -K3G MO6 O29 . ADD -K3G MO7 O31 . ADD -K3G MO7 O32 . ADD -K3G MO8 O27 . ADD -K3G MO8 O33 . ADD -K3G MO9 O30 . ADD -K3G MO9 O34 . ADD -K3G MO10 O35 . ADD -K3G P1 O39 . ADD - -loop_ -_chem_comp_acedrg.comp_id -_chem_comp_acedrg.atom_id -_chem_comp_acedrg.atom_type -K3G P1 P(H)(O)4 -K3G O1 O -K3G O2 O -K3G O3 O -K3G O4 O -K3G O5 O -K3G O6 O -K3G O7 O -K3G O8 O -K3G O9 O -K3G O10 O -K3G O11 O -K3G O12 O -K3G O13 O -K3G O14 O -K3G O15 O -K3G O16 O -K3G O17 O -K3G O18 O -K3G O19 O -K3G O20 O -K3G O21 O -K3G O22 O -K3G O23 O -K3G O24 O -K3G O25 O -K3G O26 O -K3G O27 O -K3G O28 O -K3G O29 O -K3G O30 O -K3G O31 O -K3G O32 O -K3G O33 O -K3G O34 O -K3G O35 O -K3G O36 O -K3G O37 O(PHO3) -K3G O38 O(PHO3) -K3G O39 O(PHO3) -K3G O40 O(PHO3) -K3G H H(PO4) +K3G MO1 MO MO 0 13.310 12.582 6.687 +K3G MO2 MO MO 0 15.995 14.232 7.503 +K3G MO3 MO MO 0 11.016 14.329 8.031 +K3G MO4 MO MO 0 10.794 13.885 4.799 +K3G MO5 MO MO 0 15.329 13.401 4.336 +K3G MO6 MO MO 0 13.805 16.607 9.312 +K3G MO7 MO MO 0 13.046 14.616 2.337 +K3G MO8 MO MO 0 16.053 17.417 6.551 +K3G MO9 MO MO 0 11.156 17.776 6.910 +K3G MO10 MO MO 0 11.108 16.864 3.652 +K3G MO11 MO MO 0 15.648 16.423 3.320 +K3G MO12 MO MO 0 13.569 18.774 4.758 +K3G P1 P P 1 13.464 15.749 5.830 +K3G O1 O O -2 13.150 10.943 7.108 +K3G O2 O O -2 17.329 13.497 8.164 +K3G O3 O O -2 9.742 13.754 9.084 +K3G O4 O O -2 9.499 12.888 4.509 +K3G O5 O O -2 16.172 12.038 3.769 +K3G O6 O O -2 12.408 17.510 10.753 +K3G O7 O O -2 12.819 14.052 0.793 +K3G O8 O O -2 17.443 18.386 6.690 +K3G O9 O O -2 9.955 18.820 7.381 +K3G O10 O O -2 9.881 17.753 2.880 +K3G O11 O O -2 16.863 16.982 2.337 +K3G O12 O O -2 13.719 20.358 4.287 +K3G O13 O O -2 14.743 12.882 7.557 +K3G O14 O O -2 12.271 13.106 7.928 +K3G O15 O O -2 11.952 12.754 5.675 +K3G O16 O O -2 14.263 12.471 5.282 +K3G O17 O O -2 16.203 13.838 5.727 +K3G O18 O O -2 15.193 14.940 8.992 +K3G O19 O O -2 11.687 15.805 8.698 +K3G O20 O O -2 10.357 14.603 6.432 +K3G O21 O O -2 11.792 13.657 3.276 +K3G O22 O O -2 14.289 13.436 2.991 +K3G O23 O O -2 16.630 15.922 7.129 +K3G O24 O O -2 10.491 16.148 7.450 +K3G O25 O O -2 10.232 15.461 4.048 +K3G O26 O O -2 16.150 14.679 3.574 +K3G O27 O O -2 16.311 16.787 4.991 +K3G O28 O O -2 15.574 17.683 8.161 +K3G O29 O O -2 12.201 17.724 8.409 +K3G O30 O O -2 10.631 17.360 5.206 +K3G O31 O O -2 11.902 16.052 2.386 +K3G O32 O O -2 14.417 15.817 2.101 +K3G O33 O O -2 14.986 18.589 5.927 +K3G O34 O O -2 12.397 18.916 6.172 +K3G O35 O O -2 12.144 18.211 3.740 +K3G O36 O O -2 14.614 17.920 3.519 +K3G O37 O O -1 13.366 14.276 6.694 +K3G O38 O O -1 14.490 16.786 6.712 +K3G O39 O O 0 14.207 14.573 4.832 +K3G O40 O O -1 12.343 16.283 4.656 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K3G O16 MO1 SING n 1.970 0.04 1.970 0.04 -K3G O15 MO1 SING n 1.970 0.04 1.970 0.04 -K3G O37 MO1 SING n 1.970 0.04 1.970 0.04 -K3G MO1 O1 DOUB n 1.970 0.04 1.970 0.04 -K3G MO1 O13 SING n 1.970 0.04 1.970 0.04 -K3G MO1 O14 SING n 1.970 0.04 1.970 0.04 -K3G O17 MO2 SING n 1.970 0.04 1.970 0.04 -K3G O23 MO2 SING n 1.970 0.04 1.970 0.04 -K3G MO2 O13 SING n 1.970 0.04 1.970 0.04 -K3G MO2 O2 DOUB n 1.970 0.04 1.970 0.04 -K3G MO2 O18 SING n 1.970 0.04 1.970 0.04 -K3G O20 MO3 SING n 1.970 0.04 1.970 0.04 -K3G O24 MO3 SING n 1.970 0.04 1.970 0.04 -K3G MO3 O14 SING n 1.970 0.04 1.970 0.04 -K3G MO3 O19 SING n 1.970 0.04 1.970 0.04 -K3G MO3 O3 DOUB n 1.970 0.04 1.970 0.04 -K3G O21 MO4 SING n 1.970 0.04 1.970 0.04 -K3G O4 MO4 DOUB n 1.970 0.04 1.970 0.04 -K3G O25 MO4 SING n 1.970 0.04 1.970 0.04 -K3G MO4 O15 SING n 1.970 0.04 1.970 0.04 -K3G MO4 O20 SING n 1.970 0.04 1.970 0.04 -K3G O22 MO5 SING n 1.970 0.04 1.970 0.04 -K3G O26 MO5 SING n 1.970 0.04 1.970 0.04 -K3G O5 MO5 DOUB n 1.970 0.04 1.970 0.04 -K3G MO5 O39 SING n 1.970 0.04 1.970 0.04 -K3G MO5 O16 SING n 1.970 0.04 1.970 0.04 -K3G MO5 O17 SING n 1.970 0.04 1.970 0.04 -K3G O29 MO6 SING n 1.970 0.04 1.970 0.04 -K3G O28 MO6 SING n 1.970 0.04 1.970 0.04 -K3G O19 MO6 SING n 1.970 0.04 1.970 0.04 -K3G MO6 O18 SING n 1.970 0.04 1.970 0.04 -K3G MO6 O6 DOUB n 1.970 0.04 1.970 0.04 -K3G O7 MO7 DOUB n 1.970 0.04 1.970 0.04 -K3G O32 MO7 SING n 1.970 0.04 1.970 0.04 -K3G MO7 O22 SING n 1.970 0.04 1.970 0.04 -K3G MO7 O31 SING n 1.970 0.04 1.970 0.04 -K3G MO7 O21 SING n 1.970 0.04 1.970 0.04 -K3G O27 MO8 SING n 1.970 0.04 1.970 0.04 -K3G O33 MO8 SING n 1.970 0.04 1.970 0.04 -K3G O38 MO8 SING n 1.970 0.04 1.970 0.04 -K3G MO8 O8 DOUB n 1.970 0.04 1.970 0.04 -K3G MO8 O23 SING n 1.970 0.04 1.970 0.04 -K3G MO8 O28 SING n 1.970 0.04 1.970 0.04 -K3G O30 MO9 SING n 1.970 0.04 1.970 0.04 -K3G O34 MO9 SING n 1.970 0.04 1.970 0.04 -K3G MO9 O24 SING n 1.970 0.04 1.970 0.04 -K3G MO9 O9 DOUB n 1.970 0.04 1.970 0.04 -K3G MO9 O29 SING n 1.970 0.04 1.970 0.04 -K3G O31 MO10 SING n 1.970 0.04 1.970 0.04 -K3G O10 MO10 DOUB n 1.970 0.04 1.970 0.04 -K3G O35 MO10 SING n 1.970 0.04 1.970 0.04 -K3G MO10 O25 SING n 1.970 0.04 1.970 0.04 -K3G MO10 O30 SING n 1.970 0.04 1.970 0.04 -K3G MO10 O40 SING n 1.970 0.04 1.970 0.04 -K3G O32 MO11 SING n 1.970 0.04 1.970 0.04 -K3G O11 MO11 DOUB n 1.970 0.04 1.970 0.04 -K3G MO11 O26 SING n 1.970 0.04 1.970 0.04 -K3G MO11 O36 SING n 1.970 0.04 1.970 0.04 -K3G MO11 O27 SING n 1.970 0.04 1.970 0.04 -K3G O36 MO12 SING n 1.970 0.04 1.970 0.04 -K3G O35 MO12 SING n 1.970 0.04 1.970 0.04 -K3G O12 MO12 DOUB n 1.970 0.04 1.970 0.04 -K3G MO12 O33 SING n 1.970 0.04 1.970 0.04 -K3G MO12 O34 SING n 1.970 0.04 1.970 0.04 -K3G P1 O39 DOUBLE n 1.705 0.0200 1.705 0.0200 -K3G P1 O40 SINGLE n 1.675 0.0200 1.675 0.0200 -K3G P1 O37 SINGLE n 1.675 0.0200 1.675 0.0200 -K3G P1 O38 SINGLE n 1.675 0.0200 1.675 0.0200 -K3G P1 H SINGLE n 1.284 0.0200 1.433 0.0200 +K3G O16 MO1 SING 1.7 0.02 1.7 0.02 +K3G O15 MO1 SING 1.7 0.02 1.7 0.02 +K3G O37 MO1 SING 1.7 0.02 1.7 0.02 +K3G MO1 O1 DOUB 1.7 0.02 1.7 0.02 +K3G MO1 O13 SING 1.7 0.02 1.7 0.02 +K3G MO1 O14 SING 1.7 0.02 1.7 0.02 +K3G O17 MO2 SING 1.83 0.04 1.83 0.04 +K3G O23 MO2 SING 1.83 0.04 1.83 0.04 +K3G MO2 O13 SING 1.83 0.04 1.83 0.04 +K3G MO2 O2 DOUB 1.66 0.03 1.66 0.03 +K3G MO2 O18 SING 1.83 0.04 1.83 0.04 +K3G O20 MO3 SING 1.75 0.03 1.75 0.03 +K3G O24 MO3 SING 1.970 0.04 1.970 0.04 +K3G MO3 O14 SING 1.75 0.03 1.75 0.03 +K3G MO3 O19 SING 1.75 0.03 1.75 0.03 +K3G MO3 O3 DOUB 1.75 0.03 1.75 0.03 +K3G O21 MO4 SING 1.83 0.04 1.83 0.04 +K3G O4 MO4 DOUB 1.66 0.03 1.66 0.03 +K3G O25 MO4 SING 1.83 0.04 1.83 0.04 +K3G MO4 O15 SING 1.83 0.04 1.83 0.04 +K3G MO4 O20 SING 1.83 0.04 1.83 0.04 +K3G O22 MO5 SING 1.7 0.02 1.7 0.02 +K3G O26 MO5 SING 1.7 0.02 1.7 0.02 +K3G O5 MO5 DOUB 1.7 0.02 1.7 0.02 +K3G MO5 O39 SING 1.7 0.02 1.7 0.02 +K3G MO5 O16 SING 1.7 0.02 1.7 0.02 +K3G MO5 O17 SING 1.7 0.02 1.7 0.02 +K3G O29 MO6 SING 2.2 0.2 2.2 0.2 +K3G O28 MO6 SING 2.2 0.2 2.2 0.2 +K3G O19 MO6 SING 2.2 0.2 2.2 0.2 +K3G MO6 O18 SING 2.2 0.2 2.2 0.2 +K3G MO6 O6 DOUB 2.2 0.2 2.2 0.2 +K3G O7 MO7 DOUB 1.66 0.03 1.66 0.03 +K3G O32 MO7 SING 1.83 0.04 1.83 0.04 +K3G MO7 O22 SING 1.83 0.04 1.83 0.04 +K3G MO7 O31 SING 1.83 0.04 1.83 0.04 +K3G MO7 O21 SING 1.83 0.04 1.83 0.04 +K3G O27 MO8 SING 1.7 0.02 1.7 0.02 +K3G O33 MO8 SING 1.7 0.02 1.7 0.02 +K3G O38 MO8 SING 1.7 0.02 1.7 0.02 +K3G MO8 O8 DOUB 1.7 0.02 1.7 0.02 +K3G MO8 O23 SING 1.7 0.02 1.7 0.02 +K3G MO8 O28 SING 1.7 0.02 1.7 0.02 +K3G O30 MO9 SING 1.83 0.04 1.83 0.04 +K3G O34 MO9 SING 1.83 0.04 1.83 0.04 +K3G MO9 O24 SING 1.83 0.04 1.83 0.04 +K3G MO9 O9 DOUB 1.66 0.03 1.66 0.03 +K3G MO9 O29 SING 1.83 0.04 1.83 0.04 +K3G O31 MO10 SING 1.7 0.02 1.7 0.02 +K3G O10 MO10 DOUB 1.7 0.02 1.7 0.02 +K3G O35 MO10 SING 1.7 0.02 1.7 0.02 +K3G MO10 O25 SING 1.7 0.02 1.7 0.02 +K3G MO10 O30 SING 1.7 0.02 1.7 0.02 +K3G MO10 O40 SING 1.7 0.02 1.7 0.02 +K3G O32 MO11 SING 1.83 0.04 1.83 0.04 +K3G O11 MO11 DOUB 1.66 0.03 1.66 0.03 +K3G MO11 O26 SING 1.83 0.04 1.83 0.04 +K3G MO11 O36 SING 1.83 0.04 1.83 0.04 +K3G MO11 O27 SING 1.83 0.04 1.83 0.04 +K3G O36 MO12 SING 1.83 0.04 1.83 0.04 +K3G O35 MO12 SING 1.83 0.04 1.83 0.04 +K3G O12 MO12 DOUB 1.66 0.03 1.66 0.03 +K3G MO12 O33 SING 1.83 0.04 1.83 0.04 +K3G MO12 O34 SING 1.83 0.04 1.83 0.04 +K3G O39 P1 DOUB 1.730 0.04 1.730 0.04 +K3G O40 P1 SING 1.730 0.04 1.730 0.04 +K3G P1 O37 SING 1.730 0.04 1.730 0.04 +K3G P1 O38 SING 1.730 0.04 1.730 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +K3G acedrg 311 'dictionary generator' +K3G 'acedrg_database' 12 'data source' +K3G servalcat 0.4.93 'optimization tool' +K3G metalCoord 0.1.63 'metal coordination analysis' loop_ _chem_comp_angle.comp_id @@ -305,37 +168,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K3G MO1 O37 P1 109.47 5.0 -K3G MO5 O39 P1 109.47 5.0 -K3G MO8 O38 P1 109.47 5.0 -K3G MO10 O40 P1 109.47 5.0 -K3G O39 P1 O40 106.930 3.00 -K3G O39 P1 O37 112.573 3.00 -K3G O39 P1 O38 112.577 3.00 -K3G O39 P1 H 90.000 3.00 -K3G O40 P1 O37 90.000 3.00 -K3G O40 P1 O38 90.000 3.00 -K3G O40 P1 H 153.884 3.00 -K3G O37 P1 O38 121.873 3.00 -K3G O37 P1 H 69.197 3.00 -K3G O38 P1 H 69.198 3.00 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -K3G chir_1 P1 O39 O40 O37 both - -loop_ -_acedrg_chem_comp_descriptor.comp_id -_acedrg_chem_comp_descriptor.program_name -_acedrg_chem_comp_descriptor.program_version -_acedrg_chem_comp_descriptor.type -K3G acedrg 300 "dictionary generator" -K3G acedrg_database 12 "data source" -K3G rdkit 2019.09.1 "Chemoinformatics tool" -K3G servalcat 0.4.88 'optimization tool' +K3G O16 MO1 O15 89.16 11.01 +K3G O16 MO1 O37 89.16 11.01 +K3G O16 MO1 O1 89.16 11.01 +K3G O16 MO1 O13 89.16 11.01 +K3G O16 MO1 O14 159.77 8.62 +K3G O15 MO1 O37 89.16 11.01 +K3G O15 MO1 O1 89.16 11.01 +K3G O15 MO1 O13 159.77 8.62 +K3G O15 MO1 O14 89.16 11.01 +K3G O37 MO1 O1 159.77 8.62 +K3G O37 MO1 O13 89.16 11.01 +K3G O37 MO1 O14 89.16 11.01 +K3G O1 MO1 O13 89.16 11.01 +K3G O1 MO1 O14 89.16 11.01 +K3G O13 MO1 O14 89.16 11.01 +K3G O31 MO10 O10 89.15 11.03 +K3G O31 MO10 O35 89.15 11.03 +K3G O31 MO10 O25 89.15 11.03 +K3G O31 MO10 O30 159.79 8.76 +K3G O31 MO10 O40 89.15 11.03 +K3G O10 MO10 O35 89.15 11.03 +K3G O10 MO10 O25 89.15 11.03 +K3G O10 MO10 O30 89.15 11.03 +K3G O10 MO10 O40 159.72 8.59 +K3G O35 MO10 O25 159.72 8.59 +K3G O35 MO10 O30 89.15 11.03 +K3G O35 MO10 O40 89.15 11.03 +K3G O25 MO10 O30 89.15 11.03 +K3G O25 MO10 O40 89.15 11.03 +K3G O30 MO10 O40 89.15 11.03 +K3G O32 MO11 O11 101.55 2.5 +K3G O32 MO11 O26 87.62 5.08 +K3G O32 MO11 O36 87.62 5.08 +K3G O32 MO11 O27 155.58 3.28 +K3G O11 MO11 O26 101.55 2.5 +K3G O11 MO11 O36 101.55 2.5 +K3G O11 MO11 O27 101.55 2.5 +K3G O26 MO11 O36 155.58 3.28 +K3G O26 MO11 O27 87.62 5.08 +K3G O36 MO11 O27 87.62 5.08 +K3G O36 MO12 O35 87.62 5.08 +K3G O36 MO12 O12 101.55 2.5 +K3G O36 MO12 O33 87.62 5.08 +K3G O36 MO12 O34 155.58 3.28 +K3G O35 MO12 O12 101.55 2.5 +K3G O35 MO12 O33 155.58 3.28 +K3G O35 MO12 O34 87.62 5.08 +K3G O12 MO12 O33 101.55 2.5 +K3G O12 MO12 O34 101.55 2.5 +K3G O33 MO12 O34 87.62 5.08 +K3G O17 MO2 O23 87.62 5.08 +K3G O17 MO2 O13 87.62 5.08 +K3G O17 MO2 O2 101.55 2.5 +K3G O17 MO2 O18 155.58 3.28 +K3G O23 MO2 O13 155.58 3.28 +K3G O23 MO2 O2 101.55 2.5 +K3G O23 MO2 O18 87.62 5.08 +K3G O13 MO2 O2 101.55 2.5 +K3G O13 MO2 O18 87.62 5.08 +K3G O2 MO2 O18 101.55 2.5 +K3G O20 MO3 O14 109.39 4.19 +K3G O20 MO3 O19 109.39 4.19 +K3G O20 MO3 O3 109.39 4.19 +K3G O14 MO3 O19 109.39 4.19 +K3G O14 MO3 O3 109.39 4.19 +K3G O19 MO3 O3 109.39 4.19 +K3G O21 MO4 O4 101.55 2.5 +K3G O21 MO4 O25 87.62 5.08 +K3G O21 MO4 O15 87.62 5.08 +K3G O21 MO4 O20 155.58 3.28 +K3G O4 MO4 O25 101.55 2.5 +K3G O4 MO4 O15 101.55 2.5 +K3G O4 MO4 O20 101.55 2.5 +K3G O25 MO4 O15 155.58 3.28 +K3G O25 MO4 O20 87.62 5.08 +K3G O15 MO4 O20 87.62 5.08 +K3G O22 MO5 O26 89.15 11.01 +K3G O22 MO5 O5 89.15 11.01 +K3G O22 MO5 O39 89.15 11.01 +K3G O22 MO5 O16 89.15 11.01 +K3G O22 MO5 O17 159.72 8.51 +K3G O26 MO5 O5 89.15 11.01 +K3G O26 MO5 O39 89.15 11.01 +K3G O26 MO5 O16 159.78 8.66 +K3G O26 MO5 O17 89.15 11.01 +K3G O5 MO5 O39 159.78 8.66 +K3G O5 MO5 O16 89.15 11.01 +K3G O5 MO5 O17 89.15 11.01 +K3G O39 MO5 O16 89.15 11.01 +K3G O39 MO5 O17 89.15 11.01 +K3G O16 MO5 O17 89.15 11.01 +K3G O7 MO7 O32 101.55 2.5 +K3G O7 MO7 O22 101.55 2.5 +K3G O7 MO7 O31 101.55 2.5 +K3G O7 MO7 O21 101.55 2.5 +K3G O32 MO7 O22 87.62 5.08 +K3G O32 MO7 O31 87.62 5.08 +K3G O32 MO7 O21 155.58 3.28 +K3G O22 MO7 O31 155.58 3.28 +K3G O22 MO7 O21 87.62 5.08 +K3G O31 MO7 O21 87.62 5.08 +K3G O27 MO8 O33 89.15 11.04 +K3G O27 MO8 O38 89.15 11.04 +K3G O27 MO8 O8 89.15 11.04 +K3G O27 MO8 O23 89.15 11.04 +K3G O27 MO8 O28 159.73 8.7 +K3G O33 MO8 O38 89.15 11.04 +K3G O33 MO8 O8 89.15 11.04 +K3G O33 MO8 O23 159.67 8.54 +K3G O33 MO8 O28 89.15 11.04 +K3G O38 MO8 O8 159.67 8.54 +K3G O38 MO8 O23 89.15 11.04 +K3G O38 MO8 O28 89.15 11.04 +K3G O8 MO8 O23 89.15 11.04 +K3G O8 MO8 O28 89.15 11.04 +K3G O23 MO8 O28 89.15 11.04 +K3G O30 MO9 O34 87.62 5.08 +K3G O30 MO9 O24 87.62 5.08 +K3G O30 MO9 O9 101.55 2.5 +K3G O30 MO9 O29 155.58 3.28 +K3G O34 MO9 O24 155.58 3.28 +K3G O34 MO9 O9 101.55 2.5 +K3G O34 MO9 O29 87.62 5.08 +K3G O24 MO9 O9 101.55 2.5 +K3G O24 MO9 O29 87.62 5.08 +K3G O9 MO9 O29 101.55 2.5 diff --git a/k/K7E.cif b/k/K7E.cif index 5c3799c703..1787ae9396 100644 --- a/k/K7E.cif +++ b/k/K7E.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level K7E K7E sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper NON-POLYMER 3 2 . data_comp_K7E - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,13 +20,13 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K7E CU1 CU1 CU CU 2.00 25.053 7.846 -3.991 -K7E CU2 CU2 CU CU 2.00 23.590 7.183 -7.791 -K7E CU3 CU3 CU CU 2.00 23.365 6.815 -5.050 -K7E CU4 CU4 CU CU 3.00 25.835 6.702 -6.219 -K7E S1 S1 S S -2 24.450 8.586 -6.127 -K7E S2 S2 S S1 -1 27.602 6.474 -4.702 -K7E H1 H1 H HSH1 0 27.153 6.304 -3.575 +K7E CU2 CU2 CU CU 2.00 24.097 6.817 -7.399 +K7E CU3 CU3 CU CU 2.00 24.224 10.621 -6.699 +K7E CU4 CU4 CU CU 3.00 27.361 8.455 -6.193 +K7E CU1 CU1 CU CU 2.00 24.401 8.107 -3.762 +K7E S1 S1 S S -2 25.028 8.500 -6.014 +K7E S2 S2 S S1 -1 28.645 7.475 -4.500 +K7E H1 H1 H HSH1 0 28.152 6.399 -4.185 loop_ _chem_comp_acedrg.comp_id @@ -47,11 +46,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K7E CU2 S1 SING n 2.34 0.14 2.34 0.14 -K7E CU3 S1 SING n 2.34 0.14 2.34 0.14 -K7E CU4 S1 SING n 2.34 0.14 2.34 0.14 -K7E S1 CU1 SING n 2.34 0.14 2.34 0.14 -K7E CU4 S2 SING n 2.34 0.14 2.34 0.14 +K7E CU2 S1 SINGLE n 2.37 0.2 2.37 0.2 +K7E CU3 S1 SINGLE n 2.37 0.2 2.37 0.2 +K7E CU4 S1 SINGLE n 2.34 0.14 2.34 0.14 +K7E S1 CU1 SINGLE n 2.37 0.2 2.37 0.2 +K7E CU4 S2 SINGLE n 2.34 0.14 2.34 0.14 K7E S2 H1 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ @@ -61,22 +60,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K7E CU4 S2 H1 109.47 5.0 -K7E S1 CU4 S2 120.001 5.0 +K7E CU2 S1 CU3 109.47 5.0 +K7E CU2 S1 CU4 109.47 5.0 +K7E CU2 S1 CU1 109.47 5.0 +K7E CU3 S1 CU4 109.47 5.0 +K7E CU3 S1 CU1 109.47 5.0 +K7E CU4 S1 CU1 109.47 5.0 +K7E CU4 S2 H1 109.47 5.0 +K7E S1 CU4 S2 120.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -K7E acedrg 290 "dictionary generator" -K7E acedrg_database 12 "data source" -K7E rdkit 2019.09.1 "Chemoinformatics tool" -K7E servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K7E servalcat 0.4.62 'optimization tool' +K7E acedrg 311 'dictionary generator' +K7E 'acedrg_database' 12 'data source' +K7E rdkit 2019.09.1 'Chemoinformatics tool' +K7E servalcat 0.4.95 'optimization tool' +K7E metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/K93.cif b/k/K93.cif index 5666421203..c6e13948bb 100644 --- a/k/K93.cif +++ b/k/K93.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level K93 K93 . NON-POLYMER 52 29 . data_comp_K93 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,59 +20,59 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -K93 LU1 LU1 LU LU 1.00 25.457 11.660 6.987 -K93 C21 C21 C CR16 0 25.209 14.471 4.250 -K93 C10 C10 C CR6 0 25.246 10.638 9.361 -K93 C11 C11 C CR6 0 25.167 11.805 3.658 -K93 C01 C01 C CH2 0 23.247 9.800 6.447 -K93 C03 C03 C CH2 0 23.620 9.247 5.055 -K93 C04 C04 C CH2 0 23.756 7.864 8.024 -K93 C05 C05 C CH2 0 24.775 6.859 7.492 -K93 C07 C07 C CH2 0 26.409 7.664 5.707 -K93 C08 C08 C CH2 0 26.222 9.116 5.289 -K93 C13 C13 C CR16 0 25.491 10.792 10.717 -K93 C14 C14 C CR16 0 26.750 11.187 11.132 -K93 C15 C15 C CR16 0 27.729 11.427 10.189 -K93 C16 C16 C CR6 0 27.410 11.255 8.850 -K93 C18 C18 C C 0 28.426 11.504 7.756 -K93 C19 C19 C CR16 0 25.081 12.731 2.630 -K93 C20 C20 C CR16 0 25.100 14.078 2.932 -K93 C22 C22 C CR6 0 25.301 13.492 5.229 -K93 C24 C24 C C 0 25.421 13.885 6.687 -K93 C29 C29 C CH2 0 25.154 10.327 3.347 -K93 C30 C30 C CH2 0 23.898 10.225 8.825 -K93 N02 N02 N N30 0 23.974 9.303 7.660 -K93 N06 N06 N N31 0 26.082 7.448 7.132 -K93 N09 N09 N N30 0 24.997 9.376 4.477 -K93 N17 N17 N NRD6 0 26.191 10.875 8.442 -K93 N23 N23 N NRD6 0 25.279 12.178 4.942 -K93 O25 O25 O O 0 24.818 13.157 7.497 -K93 O26 O26 O OC -1 26.121 14.882 6.986 -K93 O27 O27 O O 0 29.629 11.220 7.966 -K93 O28 O28 O OC -1 27.957 11.972 6.697 -K93 H1 H1 H H 0 25.226 15.376 4.477 -K93 H2 H2 H H 0 23.337 10.773 6.397 -K93 H3 H3 H H 0 22.291 9.622 6.583 -K93 H4 H4 H H 0 23.412 8.290 5.067 -K93 H5 H5 H H 0 22.989 9.648 4.421 -K93 H6 H6 H H 0 23.742 7.772 9.000 -K93 H7 H7 H H 0 22.869 7.591 7.704 -K93 H8 H8 H H 0 24.925 6.177 8.179 -K93 H9 H9 H H 0 24.389 6.402 6.716 -K93 H10 H10 H H 0 25.856 7.090 5.138 -K93 H11 H11 H H 0 27.343 7.410 5.558 -K93 H12 H12 H H 0 27.015 9.385 4.776 -K93 H13 H13 H H 0 26.201 9.665 6.084 -K93 H14 H14 H H 0 24.817 10.626 11.338 -K93 H15 H15 H H 0 26.938 11.292 12.053 -K93 H16 H16 H H 0 28.586 11.693 10.445 -K93 H17 H17 H H 0 25.006 12.446 1.747 -K93 H18 H18 H H 0 25.038 14.724 2.244 -K93 H19 H19 H H 0 25.985 10.106 2.850 -K93 H20 H20 H H 0 24.435 10.153 2.684 -K93 H21 H21 H H 0 23.395 11.048 8.593 -K93 H22 H22 H H 0 23.365 9.828 9.564 -K93 H24 H24 H H 0 26.748 6.911 7.499 +K93 LU1 LU1 LU LU 1.00 35.967 14.423 7.474 +K93 C21 C21 C CR16 0 38.089 16.540 4.071 +K93 C10 C10 C CR6 0 36.539 13.616 10.423 +K93 C11 C11 C CR6 0 38.459 14.214 5.452 +K93 C01 C01 C CH2 0 36.198 11.067 8.609 +K93 C03 C03 C CH2 0 37.467 11.448 7.844 +K93 C04 C04 C CH2 0 33.807 11.849 8.414 +K93 C05 C05 C CH2 0 33.461 12.157 6.960 +K93 C07 C07 C CH2 0 35.254 12.059 5.136 +K93 C08 C08 C CH2 0 36.672 11.601 5.444 +K93 C13 C13 C CR16 0 37.382 13.380 11.498 +K93 C14 C14 C CR16 0 38.502 14.174 11.661 +K93 C15 C15 C CR16 0 38.757 15.180 10.750 +K93 C16 C16 C CR6 0 37.870 15.358 9.697 +K93 C18 C18 C C 0 38.076 16.439 8.654 +K93 C19 C19 C CR16 0 39.479 14.690 4.644 +K93 C20 C20 C CR16 0 39.286 15.864 3.941 +K93 C22 C22 C CR6 0 37.111 16.003 4.900 +K93 C24 C24 C C 0 35.773 16.687 5.102 +K93 C29 C29 C CH2 0 38.613 12.946 6.253 +K93 C30 C30 C CH2 0 35.297 12.792 10.183 +K93 N02 N02 N N30 1 35.209 12.171 8.836 +K93 N06 N06 N N31 0 34.255 11.377 5.987 +K93 N09 N09 N N30 1 37.334 12.278 6.607 +K93 N17 N17 N NRD6 1 36.789 14.581 9.527 +K93 N23 N23 N NRD6 1 37.301 14.874 5.600 +K93 O25 O25 O O 0 34.951 16.090 5.835 +K93 O26 O26 O OC -1 35.555 17.791 4.545 +K93 O27 O27 O O 0 39.096 17.168 8.708 +K93 O28 O28 O OC -1 37.170 16.545 7.799 +K93 H1 H1 H H 0 37.939 17.333 3.604 +K93 H2 H2 H H 0 35.764 10.340 8.113 +K93 H3 H3 H H 0 36.469 10.693 9.476 +K93 H4 H4 H H 0 38.045 11.922 8.481 +K93 H5 H5 H H 0 37.933 10.617 7.607 +K93 H6 H6 H H 0 33.631 10.897 8.576 +K93 H7 H7 H H 0 33.176 12.348 8.974 +K93 H8 H8 H H 0 32.514 11.952 6.817 +K93 H9 H9 H H 0 33.572 13.115 6.800 +K93 H10 H10 H H 0 35.195 13.028 5.240 +K93 H11 H11 H H 0 35.055 11.856 4.199 +K93 H12 H12 H H 0 37.211 11.741 4.636 +K93 H13 H13 H H 0 36.651 10.633 5.604 +K93 H14 H14 H H 0 37.193 12.698 12.103 +K93 H15 H15 H H 0 39.088 14.030 12.390 +K93 H16 H16 H H 0 39.507 15.725 10.843 +K93 H17 H17 H H 0 40.279 14.220 4.570 +K93 H18 H18 H H 0 39.967 16.202 3.378 +K93 H19 H19 H H 0 39.129 13.170 7.071 +K93 H20 H20 H H 0 39.190 12.312 5.749 +K93 H21 H21 H H 0 34.514 13.383 10.337 +K93 H22 H22 H H 0 35.231 12.086 10.880 +K93 H24 H24 H H 0 33.660 10.932 5.425 loop_ _chem_comp_acedrg.comp_id @@ -142,12 +141,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -K93 N09 LU1 SING n 2.46 0.2 2.46 0.2 -K93 N02 LU1 SING n 2.46 0.2 2.46 0.2 -K93 N17 LU1 SING n 2.46 0.2 2.46 0.2 -K93 N23 LU1 SING n 2.46 0.2 2.46 0.2 -K93 O25 LU1 SING n 2.41 0.2 2.41 0.2 -K93 O28 LU1 SING n 2.41 0.2 2.41 0.2 +K93 N09 LU1 SINGLE n 2.46 0.2 2.46 0.2 +K93 N02 LU1 SINGLE n 2.46 0.2 2.46 0.2 +K93 N17 LU1 SINGLE n 2.46 0.2 2.46 0.2 +K93 N23 LU1 SINGLE n 2.46 0.2 2.46 0.2 +K93 O25 LU1 SINGLE n 2.41 0.2 2.41 0.2 +K93 O28 LU1 SINGLE n 2.41 0.2 2.41 0.2 K93 C24 O25 DOUBLE n 1.251 0.0186 1.251 0.0186 K93 C24 O26 SINGLE n 1.251 0.0186 1.251 0.0186 K93 C22 C24 SINGLE n 1.513 0.0100 1.513 0.0100 @@ -210,103 +209,113 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -K93 LU1 O25 C24 109.47 5.0 -K93 LU1 O28 C18 109.47 5.0 -K93 C22 C21 C20 118.310 1.50 -K93 C22 C21 H1 120.832 1.50 -K93 C20 C21 H1 120.858 1.50 -K93 N17 C10 C30 116.219 1.63 -K93 N17 C10 C13 122.245 1.50 -K93 C30 C10 C13 121.536 1.76 -K93 N23 C11 C19 122.245 1.50 -K93 N23 C11 C29 116.219 1.63 -K93 C19 C11 C29 121.536 1.76 -K93 N02 C01 C03 113.357 3.00 -K93 N02 C01 H2 109.020 1.50 -K93 N02 C01 H3 109.020 1.50 -K93 C03 C01 H2 108.959 1.50 -K93 C03 C01 H3 108.959 1.50 -K93 H2 C01 H3 107.919 1.50 -K93 N09 C03 C01 113.357 3.00 -K93 N09 C03 H4 109.020 1.50 -K93 N09 C03 H5 109.020 1.50 -K93 C01 C03 H4 108.959 1.50 -K93 C01 C03 H5 108.959 1.50 -K93 H4 C03 H5 107.919 1.50 -K93 C05 C04 N02 112.815 2.45 -K93 C05 C04 H6 108.988 1.50 -K93 C05 C04 H7 108.988 1.50 -K93 N02 C04 H6 109.020 1.50 -K93 N02 C04 H7 109.020 1.50 -K93 H6 C04 H7 107.919 1.50 -K93 N06 C05 C04 112.179 3.00 -K93 N06 C05 H8 109.389 1.62 -K93 N06 C05 H9 109.389 1.62 -K93 C04 C05 H8 109.465 1.50 -K93 C04 C05 H9 109.465 1.50 -K93 H8 C05 H9 107.969 1.50 -K93 N06 C07 C08 112.179 3.00 -K93 N06 C07 H10 109.389 1.62 -K93 N06 C07 H11 109.389 1.62 -K93 C08 C07 H10 109.465 1.50 -K93 C08 C07 H11 109.465 1.50 -K93 H10 C07 H11 107.969 1.50 -K93 C07 C08 N09 112.815 2.45 -K93 C07 C08 H12 108.988 1.50 -K93 C07 C08 H13 108.988 1.50 -K93 N09 C08 H12 109.020 1.50 -K93 N09 C08 H13 109.020 1.50 -K93 H12 C08 H13 107.919 1.50 -K93 C10 C13 C14 118.790 1.50 -K93 C10 C13 H14 120.473 1.50 -K93 C14 C13 H14 120.736 1.50 -K93 C15 C14 C13 118.870 1.50 -K93 C15 C14 H15 120.565 1.50 -K93 C13 C14 H15 120.565 1.50 -K93 C16 C15 C14 118.310 1.50 -K93 C16 C15 H16 120.832 1.50 -K93 C14 C15 H16 120.858 1.50 -K93 C18 C16 N17 116.890 3.00 -K93 C18 C16 C15 120.283 1.50 -K93 N17 C16 C15 122.827 1.50 -K93 O27 C18 O28 125.921 2.17 -K93 O27 C18 C16 117.039 2.54 -K93 O28 C18 C16 117.039 2.54 -K93 C20 C19 C11 118.790 1.50 -K93 C20 C19 H17 120.736 1.50 -K93 C11 C19 H17 120.473 1.50 -K93 C21 C20 C19 118.870 1.50 -K93 C21 C20 H18 120.565 1.50 -K93 C19 C20 H18 120.565 1.50 -K93 C24 C22 C21 120.283 1.50 -K93 C24 C22 N23 116.890 3.00 -K93 C21 C22 N23 122.827 1.50 -K93 O25 C24 O26 125.921 2.17 -K93 O25 C24 C22 117.039 2.54 -K93 O26 C24 C22 117.039 2.54 -K93 C11 C29 N09 113.087 1.88 -K93 C11 C29 H19 108.979 1.50 -K93 C11 C29 H20 108.979 1.50 -K93 N09 C29 H19 109.100 2.14 -K93 N09 C29 H20 109.100 2.14 -K93 H19 C29 H20 107.825 3.00 -K93 C10 C30 N02 113.087 1.88 -K93 C10 C30 H21 108.979 1.50 -K93 C10 C30 H22 108.979 1.50 -K93 N02 C30 H21 109.100 2.14 -K93 N02 C30 H22 109.100 2.14 -K93 H21 C30 H22 107.825 3.00 -K93 C30 N02 C04 111.304 2.99 -K93 C30 N02 C01 111.304 2.99 -K93 C04 N02 C01 111.685 3.00 -K93 C05 N06 C07 113.957 2.11 -K93 C05 N06 H24 108.825 3.00 -K93 C07 N06 H24 108.825 3.00 -K93 C03 N09 C29 111.304 2.99 -K93 C03 N09 C08 111.685 3.00 -K93 C29 N09 C08 111.304 2.99 -K93 C16 N17 C10 118.958 1.50 -K93 C22 N23 C11 118.958 1.50 +K93 LU1 N09 C03 109.47 5.0 +K93 LU1 N09 C29 109.47 5.0 +K93 LU1 N09 C08 109.47 5.0 +K93 LU1 N02 C30 109.47 5.0 +K93 LU1 N02 C04 109.47 5.0 +K93 LU1 N02 C01 109.47 5.0 +K93 LU1 N17 C16 120.5210 5.0 +K93 LU1 N17 C10 120.5210 5.0 +K93 LU1 N23 C22 120.5210 5.0 +K93 LU1 N23 C11 120.5210 5.0 +K93 LU1 O25 C24 109.47 5.0 +K93 LU1 O28 C18 109.47 5.0 +K93 C22 C21 C20 118.310 1.50 +K93 C22 C21 H1 120.832 1.50 +K93 C20 C21 H1 120.858 1.50 +K93 N17 C10 C30 116.219 1.63 +K93 N17 C10 C13 122.245 1.50 +K93 C30 C10 C13 121.536 1.76 +K93 N23 C11 C19 122.245 1.50 +K93 N23 C11 C29 116.219 1.63 +K93 C19 C11 C29 121.536 1.76 +K93 N02 C01 C03 113.357 3.00 +K93 N02 C01 H2 109.020 1.50 +K93 N02 C01 H3 109.020 1.50 +K93 C03 C01 H2 108.959 1.50 +K93 C03 C01 H3 108.959 1.50 +K93 H2 C01 H3 107.919 1.50 +K93 N09 C03 C01 113.357 3.00 +K93 N09 C03 H4 109.020 1.50 +K93 N09 C03 H5 109.020 1.50 +K93 C01 C03 H4 108.959 1.50 +K93 C01 C03 H5 108.959 1.50 +K93 H4 C03 H5 107.919 1.50 +K93 C05 C04 N02 112.815 2.45 +K93 C05 C04 H6 108.988 1.50 +K93 C05 C04 H7 108.988 1.50 +K93 N02 C04 H6 109.020 1.50 +K93 N02 C04 H7 109.020 1.50 +K93 H6 C04 H7 107.919 1.50 +K93 N06 C05 C04 112.179 3.00 +K93 N06 C05 H8 109.389 1.62 +K93 N06 C05 H9 109.389 1.62 +K93 C04 C05 H8 109.465 1.50 +K93 C04 C05 H9 109.465 1.50 +K93 H8 C05 H9 107.969 1.50 +K93 N06 C07 C08 112.179 3.00 +K93 N06 C07 H10 109.389 1.62 +K93 N06 C07 H11 109.389 1.62 +K93 C08 C07 H10 109.465 1.50 +K93 C08 C07 H11 109.465 1.50 +K93 H10 C07 H11 107.969 1.50 +K93 C07 C08 N09 112.815 2.45 +K93 C07 C08 H12 108.988 1.50 +K93 C07 C08 H13 108.988 1.50 +K93 N09 C08 H12 109.020 1.50 +K93 N09 C08 H13 109.020 1.50 +K93 H12 C08 H13 107.919 1.50 +K93 C10 C13 C14 118.790 1.50 +K93 C10 C13 H14 120.473 1.50 +K93 C14 C13 H14 120.736 1.50 +K93 C15 C14 C13 118.870 1.50 +K93 C15 C14 H15 120.565 1.50 +K93 C13 C14 H15 120.565 1.50 +K93 C16 C15 C14 118.310 1.50 +K93 C16 C15 H16 120.832 1.50 +K93 C14 C15 H16 120.858 1.50 +K93 C18 C16 N17 116.890 3.00 +K93 C18 C16 C15 120.283 1.50 +K93 N17 C16 C15 122.827 1.50 +K93 O27 C18 O28 125.921 2.17 +K93 O27 C18 C16 117.039 2.54 +K93 O28 C18 C16 117.039 2.54 +K93 C20 C19 C11 118.790 1.50 +K93 C20 C19 H17 120.736 1.50 +K93 C11 C19 H17 120.473 1.50 +K93 C21 C20 C19 118.870 1.50 +K93 C21 C20 H18 120.565 1.50 +K93 C19 C20 H18 120.565 1.50 +K93 C24 C22 C21 120.283 1.50 +K93 C24 C22 N23 116.890 3.00 +K93 C21 C22 N23 122.827 1.50 +K93 O25 C24 O26 125.921 2.17 +K93 O25 C24 C22 117.039 2.54 +K93 O26 C24 C22 117.039 2.54 +K93 C11 C29 N09 113.087 1.88 +K93 C11 C29 H19 108.979 1.50 +K93 C11 C29 H20 108.979 1.50 +K93 N09 C29 H19 109.100 2.14 +K93 N09 C29 H20 109.100 2.14 +K93 H19 C29 H20 107.825 3.00 +K93 C10 C30 N02 113.087 1.88 +K93 C10 C30 H21 108.979 1.50 +K93 C10 C30 H22 108.979 1.50 +K93 N02 C30 H21 109.100 2.14 +K93 N02 C30 H22 109.100 2.14 +K93 H21 C30 H22 107.825 3.00 +K93 C30 N02 C04 111.304 2.99 +K93 C30 N02 C01 111.304 2.99 +K93 C04 N02 C01 111.685 3.00 +K93 C05 N06 C07 113.957 2.11 +K93 C05 N06 H24 108.825 3.00 +K93 C07 N06 H24 108.825 3.00 +K93 C03 N09 C29 111.304 2.99 +K93 C03 N09 C08 111.685 3.00 +K93 C29 N09 C08 111.304 2.99 +K93 C16 N17 C10 118.958 1.50 +K93 C22 N23 C11 118.958 1.50 loop_ _chem_comp_tor.comp_id @@ -318,43 +327,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -K93 const_41 C19 C20 C21 C22 0.000 0.0 1 -K93 const_44 H18 C20 C21 H1 0.000 0.0 1 -K93 const_17 C20 C21 C22 N23 0.000 0.0 1 -K93 const_20 H1 C21 C22 C24 0.000 0.0 1 -K93 const_sp2_sp2_9 C13 C14 C15 C16 0.000 0.0 1 -K93 const_12 H15 C14 C15 H16 0.000 0.0 1 -K93 const_sp2_sp2_5 C14 C15 C16 N17 0.000 0.0 1 -K93 const_sp2_sp2_8 H16 C15 C16 C18 0.000 0.0 1 -K93 sp2_sp2_37 C15 C16 C18 O27 180.000 5.0 2 -K93 sp2_sp2_40 N17 C16 C18 O28 180.000 5.0 2 -K93 const_sp2_sp2_3 C15 C16 N17 C10 0.000 0.0 1 -K93 const_29 C11 C19 C20 C21 0.000 0.0 1 -K93 const_32 H17 C19 C20 H18 0.000 0.0 1 -K93 sp2_sp2_33 C21 C22 C24 O25 180.000 5.0 2 -K93 sp2_sp2_36 N23 C22 C24 O26 180.000 5.0 2 -K93 const_21 C21 C22 N23 C11 0.000 0.0 1 -K93 sp3_sp3_56 C11 C29 N09 C03 -60.000 10.0 3 -K93 sp3_sp3_1 C10 C30 N02 C04 180.000 10.0 3 -K93 sp2_sp3_2 N17 C10 C30 N02 -90.000 20.0 6 -K93 const_sp2_sp2_1 C13 C10 N17 C16 0.000 0.0 1 -K93 const_45 N17 C10 C13 C14 0.000 0.0 1 -K93 const_48 C30 C10 C13 H14 0.000 0.0 1 -K93 const_25 N23 C11 C19 C20 0.000 0.0 1 -K93 const_28 C29 C11 C19 H17 0.000 0.0 1 -K93 sp2_sp3_8 N23 C11 C29 N09 -90.000 20.0 6 -K93 const_23 C19 C11 N23 C22 0.000 0.0 1 -K93 sp3_sp3_34 C03 C01 N02 C30 180.000 10.0 3 -K93 sp3_sp3_67 N02 C01 C03 N09 180.000 10.0 3 -K93 sp3_sp3_49 C01 C03 N09 C29 180.000 10.0 3 -K93 sp3_sp3_29 C05 C04 N02 C30 -60.000 10.0 3 -K93 sp3_sp3_19 N02 C04 C05 N06 180.000 10.0 3 -K93 sp3_sp3_7 C04 C05 N06 C07 180.000 10.0 3 -K93 sp3_sp3_14 C08 C07 N06 C05 -60.000 10.0 3 -K93 sp3_sp3_40 N06 C07 C08 N09 180.000 10.0 3 -K93 sp3_sp3_61 C07 C08 N09 C03 180.000 10.0 3 -K93 const_13 C10 C13 C14 C15 0.000 0.0 1 -K93 const_16 H14 C13 C14 H15 0.000 0.0 1 +K93 const_0 C19 C20 C21 C22 0.000 0.0 1 +K93 const_1 C20 C21 C22 C24 180.000 0.0 1 +K93 const_2 C13 C14 C15 C16 0.000 0.0 1 +K93 const_3 C14 C15 C16 C18 180.000 0.0 1 +K93 sp2_sp2_1 N17 C16 C18 O27 0.000 5.0 2 +K93 const_4 C18 C16 N17 C10 180.000 0.0 1 +K93 const_5 C11 C19 C20 C21 0.000 0.0 1 +K93 sp2_sp2_2 C21 C22 C24 O25 180.000 5.0 2 +K93 const_6 C24 C22 N23 C11 180.000 0.0 1 +K93 sp3_sp3_1 C11 C29 N09 C03 -60.000 10.0 3 +K93 sp3_sp3_2 C10 C30 N02 C04 180.000 10.0 3 +K93 sp2_sp3_1 N17 C10 C30 N02 -90.000 20.0 6 +K93 const_7 C30 C10 N17 C16 180.000 0.0 1 +K93 const_8 C30 C10 C13 C14 180.000 0.0 1 +K93 const_9 C29 C11 C19 C20 180.000 0.0 1 +K93 sp2_sp3_2 N23 C11 C29 N09 -90.000 20.0 6 +K93 const_10 C29 C11 N23 C22 180.000 0.0 1 +K93 sp3_sp3_3 C03 C01 N02 C30 180.000 10.0 3 +K93 sp3_sp3_4 N02 C01 C03 N09 180.000 10.0 3 +K93 sp3_sp3_5 C01 C03 N09 C29 180.000 10.0 3 +K93 sp3_sp3_6 C05 C04 N02 C30 -60.000 10.0 3 +K93 sp3_sp3_7 N02 C04 C05 N06 180.000 10.0 3 +K93 sp3_sp3_8 C04 C05 N06 C07 180.000 10.0 3 +K93 sp3_sp3_9 C08 C07 N06 C05 -60.000 10.0 3 +K93 sp3_sp3_10 N06 C07 C08 N09 180.000 10.0 3 +K93 sp3_sp3_11 C07 C08 N09 C03 180.000 10.0 3 +K93 const_11 C10 C13 C14 C15 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -365,14 +364,22 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign K93 chir_1 N02 C30 C01 C04 both -K93 chir_2 N09 C29 C03 C08 both -K93 chir_3 N06 C07 C05 H24 both +K93 chir_2 N06 C07 C05 H24 both +K93 chir_3 N09 C29 C03 C08 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +K93 plan-5 LU1 0.060 +K93 plan-5 N17 0.060 +K93 plan-5 C16 0.060 +K93 plan-5 C10 0.060 +K93 plan-6 LU1 0.060 +K93 plan-6 N23 0.060 +K93 plan-6 C22 0.060 +K93 plan-6 C11 0.060 K93 plan-1 C11 0.020 K93 plan-1 C19 0.020 K93 plan-1 C20 0.020 @@ -427,14 +434,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -K93 acedrg 290 "dictionary generator" -K93 acedrg_database 12 "data source" -K93 rdkit 2019.09.1 "Chemoinformatics tool" -K93 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -K93 servalcat 0.4.62 'optimization tool' +K93 acedrg 311 'dictionary generator' +K93 'acedrg_database' 12 'data source' +K93 rdkit 2019.09.1 'Chemoinformatics tool' +K93 servalcat 0.4.93 'optimization tool' +K93 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KBW.cif b/k/KBW.cif index e6d7b2e893..2896146140 100644 --- a/k/KBW.cif +++ b/k/KBW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KBW KBW Re4(mu3-OH)4(CO)12 NON-POLYMER 28 28 . data_comp_KBW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,38 +20,38 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KBW RE1 RE1 RE RE 12.00 103.805 64.281 61.844 -KBW RE2 RE2 RE RE 12.00 101.578 66.203 63.400 -KBW RE3 RE3 RE RE 12.00 100.697 63.185 62.308 -KBW RE4 RE4 RE RE 12.00 101.291 65.634 60.134 -KBW O1 O1 O O -2 102.058 63.710 60.723 -KBW C1 C1 C C -2 99.324 62.472 61.223 -KBW O3 O3 O O -2 102.772 66.156 61.608 -KBW O2 O2 O O 0 106.257 65.388 63.762 -KBW C10 C10 C C -2 100.630 67.378 59.826 -KBW C11 C11 C C -2 102.378 65.870 58.605 -KBW C12 C12 C C -2 99.940 65.011 58.969 -KBW C2 C2 C C -2 100.928 67.968 63.212 -KBW C3 C3 C C -2 102.900 66.907 64.553 -KBW C4 C4 C C -2 100.462 66.047 64.917 -KBW C5 C5 C C -2 104.984 64.468 60.378 -KBW C6 C6 C C -2 99.549 62.919 63.785 -KBW C7 C7 C C -2 105.208 64.915 62.940 -KBW C8 C8 C C -2 101.296 61.411 62.564 -KBW C9 C9 C C -2 104.518 62.547 62.084 -KBW O10 O10 O O 0 98.692 62.719 64.891 -KBW O11 O11 O O 0 101.743 60.083 62.756 -KBW O12 O12 O O 0 105.052 61.250 62.263 -KBW O13 O13 O O 0 100.137 68.683 59.596 -KBW O14 O14 O O 0 103.188 66.047 57.460 -KBW O15 O15 O O 0 98.930 64.544 58.096 -KBW O16 O16 O O -2 100.252 65.267 61.984 -KBW O4 O4 O O 0 98.298 61.939 60.409 -KBW O5 O5 O O -2 102.290 64.171 63.370 -KBW O6 O6 O O 0 99.624 65.930 66.050 -KBW O7 O7 O O 0 103.886 67.433 65.419 -KBW O8 O8 O O 0 100.442 69.288 63.071 -KBW O9 O9 O O 0 105.863 64.608 59.280 +KBW RE1 RE1 RE RE 12.00 103.798 64.217 61.864 +KBW RE3 RE3 RE RE 12.00 100.648 63.188 62.330 +KBW RE4 RE4 RE RE 12.00 101.298 65.660 60.170 +KBW RE2 RE2 RE RE 12.00 101.613 66.187 63.460 +KBW O1 O1 O O -2 102.019 63.719 60.759 +KBW C1 C1 C C -2 99.253 62.523 61.241 +KBW O3 O3 O O -2 102.788 66.106 61.658 +KBW O2 O2 O O 0 106.138 65.181 63.672 +KBW C10 C10 C C -2 100.680 67.424 59.887 +KBW C11 C11 C C -2 102.386 65.886 58.641 +KBW C12 C12 C C -2 99.927 65.083 59.005 +KBW C2 C2 C C -2 101.007 67.969 63.293 +KBW C3 C3 C C -2 102.958 66.842 64.615 +KBW C4 C4 C C -2 100.499 66.039 64.979 +KBW C5 C5 C C -2 104.974 64.392 60.395 +KBW C6 C6 C C -2 99.499 62.934 63.810 +KBW C7 C7 C C -2 105.220 64.803 62.963 +KBW C8 C8 C C -2 101.204 61.397 62.564 +KBW C9 C9 C C -2 104.466 62.462 62.081 +KBW O10 O10 O O 0 98.758 62.771 64.765 +KBW O11 O11 O O 0 101.564 60.241 62.714 +KBW O12 O12 O O 0 104.897 61.329 62.221 +KBW O13 O13 O O 0 100.282 68.562 59.704 +KBW O14 O14 O O 0 103.088 66.032 57.654 +KBW O15 O15 O O 0 99.041 64.710 58.253 +KBW O16 O16 O O -2 100.280 65.287 62.029 +KBW O4 O4 O O 0 98.353 62.094 60.538 +KBW O5 O5 O O -2 102.270 64.138 63.378 +KBW O6 O6 O O 0 99.779 65.944 65.960 +KBW O7 O7 O O 0 103.826 67.265 65.361 +KBW O8 O8 O O 0 100.615 69.119 63.185 +KBW O9 O9 O O 0 105.733 64.505 59.446 loop_ _chem_comp_acedrg.comp_id @@ -97,42 +96,42 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KBW O1 RE1 SING n 2.15 0.03 2.15 0.03 -KBW O1 RE3 SING n 2.15 0.03 2.15 0.03 -KBW O1 RE4 SING n 2.15 0.03 2.15 0.03 -KBW C1 RE3 SING n 1.89 0.02 1.89 0.02 -KBW O3 RE1 SING n 2.15 0.03 2.15 0.03 -KBW O3 RE2 SING n 2.15 0.03 2.15 0.03 -KBW O3 RE4 SING n 2.15 0.03 2.15 0.03 -KBW C10 RE4 SING n 1.89 0.02 1.89 0.02 -KBW C11 RE4 SING n 1.89 0.02 1.89 0.02 -KBW C12 RE4 SING n 1.89 0.02 1.89 0.02 -KBW C2 RE2 SING n 1.89 0.02 1.89 0.02 -KBW C3 RE2 SING n 1.89 0.02 1.89 0.02 -KBW C4 RE2 SING n 1.89 0.02 1.89 0.02 -KBW C5 RE1 SING n 1.89 0.02 1.89 0.02 -KBW C6 RE3 SING n 1.89 0.02 1.89 0.02 -KBW C7 RE1 SING n 1.89 0.02 1.89 0.02 -KBW C8 RE3 SING n 1.89 0.02 1.89 0.02 -KBW C9 RE1 SING n 1.89 0.02 1.89 0.02 -KBW O16 RE2 SING n 2.15 0.03 2.15 0.03 -KBW O16 RE3 SING n 2.15 0.03 2.15 0.03 -KBW O16 RE4 SING n 2.15 0.03 2.15 0.03 -KBW O5 RE1 SING n 2.15 0.03 2.15 0.03 -KBW O5 RE2 SING n 2.15 0.03 2.15 0.03 -KBW O5 RE3 SING n 2.15 0.03 2.15 0.03 -KBW C1 O4 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW O2 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C10 O13 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C11 O14 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C12 O15 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C2 O8 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C3 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C4 O6 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C5 O9 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C6 O10 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C8 O11 DOUBLE n 1.414 0.0200 1.414 0.0200 -KBW C9 O12 DOUBLE n 1.414 0.0200 1.414 0.0200 +KBW O1 RE1 SINGLE n 2.15 0.03 2.15 0.03 +KBW O1 RE3 SINGLE n 2.15 0.03 2.15 0.03 +KBW O1 RE4 SINGLE n 2.15 0.03 2.15 0.03 +KBW C1 RE3 SINGLE n 1.89 0.02 1.89 0.02 +KBW O3 RE1 SINGLE n 2.15 0.03 2.15 0.03 +KBW O3 RE2 SINGLE n 2.15 0.03 2.15 0.03 +KBW O3 RE4 SINGLE n 2.15 0.03 2.15 0.03 +KBW C10 RE4 SINGLE n 1.89 0.02 1.89 0.02 +KBW C11 RE4 SINGLE n 1.89 0.02 1.89 0.02 +KBW C12 RE4 SINGLE n 1.89 0.02 1.89 0.02 +KBW C2 RE2 SINGLE n 1.89 0.02 1.89 0.02 +KBW C3 RE2 SINGLE n 1.89 0.02 1.89 0.02 +KBW C4 RE2 SINGLE n 1.89 0.02 1.89 0.02 +KBW C5 RE1 SINGLE n 1.89 0.02 1.89 0.02 +KBW C6 RE3 SINGLE n 1.89 0.02 1.89 0.02 +KBW C7 RE1 SINGLE n 1.89 0.02 1.89 0.02 +KBW C8 RE3 SINGLE n 1.89 0.02 1.89 0.02 +KBW C9 RE1 SINGLE n 1.89 0.02 1.89 0.02 +KBW O16 RE2 SINGLE n 2.15 0.03 2.15 0.03 +KBW O16 RE3 SINGLE n 2.15 0.03 2.15 0.03 +KBW O16 RE4 SINGLE n 2.15 0.03 2.15 0.03 +KBW O5 RE1 SINGLE n 2.15 0.03 2.15 0.03 +KBW O5 RE2 SINGLE n 2.15 0.03 2.15 0.03 +KBW O5 RE3 SINGLE n 2.15 0.03 2.15 0.03 +KBW C1 O4 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW O2 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C10 O13 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C11 O14 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C12 O15 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C2 O8 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C3 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C4 O6 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C5 O9 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C6 O10 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C8 O11 DOUBLE n 1.220 0.0200 1.220 0.0200 +KBW C9 O12 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -141,92 +140,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KBW RE1 C5 O9 180.00 5.0 -KBW RE1 C7 O2 180.00 5.0 -KBW RE1 C9 O12 180.00 5.0 -KBW RE3 C1 O4 180.00 5.0 -KBW RE3 C6 O10 180.00 5.0 -KBW RE3 C8 O11 180.00 5.0 -KBW RE4 C10 O13 180.00 5.0 -KBW RE4 C11 O14 180.00 5.0 -KBW RE4 C12 O15 180.00 5.0 -KBW RE2 C2 O8 180.00 5.0 -KBW RE2 C3 O7 180.00 5.0 -KBW RE2 C4 O6 180.00 5.0 -KBW O1 RE1 C9 97.105 2.567 -KBW O1 RE1 O3 78.018 3.694 -KBW O1 RE1 C5 97.105 2.567 -KBW O1 RE1 C7 173.184 2.649 -KBW O1 RE1 O5 78.018 3.694 -KBW C9 RE1 O3 173.184 2.649 -KBW C9 RE1 C5 87.469 1.553 -KBW C9 RE1 C7 87.469 1.553 -KBW C9 RE1 O5 97.105 2.567 -KBW O3 RE1 C5 97.105 2.567 -KBW O3 RE1 C7 97.105 2.567 -KBW O3 RE1 O5 78.018 3.694 -KBW C5 RE1 C7 87.469 1.553 -KBW C5 RE1 O5 173.184 2.649 -KBW C7 RE1 O5 97.105 2.567 -KBW O16 RE2 O3 78.018 3.694 -KBW O16 RE2 C2 97.105 2.567 -KBW O16 RE2 C4 97.105 2.567 -KBW O16 RE2 C3 173.184 2.649 -KBW O16 RE2 O5 78.018 3.694 -KBW O3 RE2 C2 97.105 2.567 -KBW O3 RE2 C4 173.184 2.649 -KBW O3 RE2 C3 97.105 2.567 -KBW O3 RE2 O5 78.018 3.694 -KBW C2 RE2 C4 87.469 1.553 -KBW C2 RE2 C3 87.469 1.553 -KBW C2 RE2 O5 173.184 2.649 -KBW C4 RE2 C3 87.469 1.553 -KBW C4 RE2 O5 97.105 2.567 -KBW C3 RE2 O5 97.105 2.567 -KBW C1 RE3 O1 97.105 2.567 -KBW C1 RE3 O16 97.105 2.567 -KBW C1 RE3 O5 173.184 2.649 -KBW C1 RE3 C6 87.469 1.553 -KBW C1 RE3 C8 87.469 1.553 -KBW O1 RE3 O16 78.018 3.694 -KBW O1 RE3 O5 78.018 3.694 -KBW O1 RE3 C6 173.184 2.649 -KBW O1 RE3 C8 97.105 2.567 -KBW O16 RE3 O5 78.018 3.694 -KBW O16 RE3 C6 97.105 2.567 -KBW O16 RE3 C8 173.184 2.649 -KBW O5 RE3 C6 97.105 2.567 -KBW O5 RE3 C8 97.105 2.567 -KBW C6 RE3 C8 87.469 1.553 -KBW O1 RE4 C10 173.184 2.649 -KBW O1 RE4 C12 97.105 2.567 -KBW O1 RE4 O16 78.018 3.694 -KBW O1 RE4 O3 78.018 3.694 -KBW O1 RE4 C11 97.105 2.567 -KBW C10 RE4 C12 87.469 1.553 -KBW C10 RE4 O16 97.105 2.567 -KBW C10 RE4 O3 97.105 2.567 -KBW C10 RE4 C11 87.469 1.553 -KBW C12 RE4 O16 97.105 2.567 -KBW C12 RE4 O3 173.184 2.649 -KBW C12 RE4 C11 87.469 1.553 -KBW O16 RE4 O3 78.018 3.694 -KBW O16 RE4 C11 173.184 2.649 -KBW O3 RE4 C11 97.105 2.567 +KBW RE1 O1 RE3 109.47 5.0 +KBW RE1 O1 RE4 109.47 5.0 +KBW RE1 O3 RE2 109.47 5.0 +KBW RE1 O3 RE4 109.47 5.0 +KBW RE1 C5 O9 180.00 5.0 +KBW RE1 C7 O2 180.00 5.0 +KBW RE1 C9 O12 180.00 5.0 +KBW RE1 O5 RE2 109.47 5.0 +KBW RE1 O5 RE3 109.47 5.0 +KBW RE3 O1 RE4 109.47 5.0 +KBW RE3 C1 O4 180.00 5.0 +KBW RE3 C6 O10 180.00 5.0 +KBW RE3 C8 O11 180.00 5.0 +KBW RE3 O16 RE2 109.47 5.0 +KBW RE3 O16 RE4 109.47 5.0 +KBW RE3 O5 RE2 109.47 5.0 +KBW RE4 O3 RE2 109.47 5.0 +KBW RE4 C10 O13 180.00 5.0 +KBW RE4 C11 O14 180.00 5.0 +KBW RE4 C12 O15 180.00 5.0 +KBW RE4 O16 RE2 109.47 5.0 +KBW RE2 C2 O8 180.00 5.0 +KBW RE2 C3 O7 180.00 5.0 +KBW RE2 C4 O6 180.00 5.0 +KBW O1 RE1 C9 97.11 2.57 +KBW O1 RE1 O3 78.02 3.69 +KBW O1 RE1 C5 97.11 2.57 +KBW O1 RE1 C7 173.18 2.65 +KBW O1 RE1 O5 78.02 3.69 +KBW C9 RE1 O3 173.18 2.65 +KBW C9 RE1 C5 87.47 1.55 +KBW C9 RE1 C7 87.47 1.55 +KBW C9 RE1 O5 97.11 2.57 +KBW O3 RE1 C5 97.11 2.57 +KBW O3 RE1 C7 97.11 2.57 +KBW O3 RE1 O5 78.02 3.69 +KBW C5 RE1 C7 87.47 1.55 +KBW C5 RE1 O5 173.18 2.65 +KBW C7 RE1 O5 97.11 2.57 +KBW O16 RE2 O3 78.02 3.69 +KBW O16 RE2 C2 97.11 2.57 +KBW O16 RE2 C4 97.11 2.57 +KBW O16 RE2 C3 173.18 2.65 +KBW O16 RE2 O5 78.02 3.69 +KBW O3 RE2 C2 97.11 2.57 +KBW O3 RE2 C4 173.18 2.65 +KBW O3 RE2 C3 97.11 2.57 +KBW O3 RE2 O5 78.02 3.69 +KBW C2 RE2 C4 87.47 1.55 +KBW C2 RE2 C3 87.47 1.55 +KBW C2 RE2 O5 173.18 2.65 +KBW C4 RE2 C3 87.47 1.55 +KBW C4 RE2 O5 97.11 2.57 +KBW C3 RE2 O5 97.11 2.57 +KBW C1 RE3 O1 97.11 2.57 +KBW C1 RE3 O16 97.11 2.57 +KBW C1 RE3 C6 87.47 1.55 +KBW C1 RE3 C8 87.47 1.55 +KBW C1 RE3 O5 173.18 2.65 +KBW O1 RE3 O16 78.02 3.69 +KBW O1 RE3 C6 173.18 2.65 +KBW O1 RE3 C8 97.11 2.57 +KBW O1 RE3 O5 78.02 3.69 +KBW O16 RE3 C6 97.11 2.57 +KBW O16 RE3 C8 173.18 2.65 +KBW O16 RE3 O5 78.02 3.69 +KBW C6 RE3 C8 87.47 1.55 +KBW C6 RE3 O5 97.11 2.57 +KBW C8 RE3 O5 97.11 2.57 +KBW O1 RE4 C10 173.18 2.65 +KBW O1 RE4 C12 97.11 2.57 +KBW O1 RE4 O16 78.02 3.69 +KBW O1 RE4 O3 78.02 3.69 +KBW O1 RE4 C11 97.11 2.57 +KBW C10 RE4 C12 87.47 1.55 +KBW C10 RE4 O16 97.11 2.57 +KBW C10 RE4 O3 97.11 2.57 +KBW C10 RE4 C11 87.47 1.55 +KBW C12 RE4 O16 97.11 2.57 +KBW C12 RE4 O3 173.18 2.65 +KBW C12 RE4 C11 87.47 1.55 +KBW O16 RE4 O3 78.02 3.69 +KBW O16 RE4 C11 173.18 2.65 +KBW O3 RE4 C11 97.11 2.57 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KBW acedrg 290 "dictionary generator" -KBW acedrg_database 12 "data source" -KBW rdkit 2019.09.1 "Chemoinformatics tool" -KBW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KBW servalcat 0.4.62 'optimization tool' +KBW acedrg 311 'dictionary generator' +KBW 'acedrg_database' 12 'data source' +KBW rdkit 2019.09.1 'Chemoinformatics tool' +KBW servalcat 0.4.93 'optimization tool' +KBW metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KC1.cif b/k/KC1.cif index f6352db8a1..dacac669d5 100644 --- a/k/KC1.cif +++ b/k/KC1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KC1 KC1 "Chlorophyll c1" NON-POLYMER 74 44 . data_comp_KC1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KC1 MG MG MG MG 2.00 -19.119 -1.487 30.559 -KC1 NB NB N NRD5 -1 -20.506 -0.292 29.611 -KC1 ND ND N NRD5 -1 -17.856 -2.735 31.561 -KC1 C1A C1A C CR5 0 -16.238 -0.072 30.685 -KC1 C1B C1B C CR5 0 -20.284 0.975 29.206 -KC1 C1C C1C C CR5 0 -21.793 -3.027 30.200 -KC1 C1D C1D C CR5 0 -18.023 -3.989 32.136 -KC1 C2A C2A C CR5 0 -15.610 1.040 30.129 -KC1 C2B C2B C CR5 0 -21.312 1.371 28.357 -KC1 C2C C2C C CR5 0 -22.523 -4.080 30.707 -KC1 C2D C2D C CR5 0 -16.788 -4.446 32.636 -KC1 C3A C3A C CR5 0 -16.644 1.890 29.679 -KC1 C3B C3B C CR5 0 -22.253 0.316 28.296 -KC1 C3C C3C C CR5 0 -21.688 -4.817 31.504 -KC1 C3D C3D C CR55 0 -15.874 -3.413 32.353 -KC1 C4A C4A C CR5 0 -17.849 1.246 29.916 -KC1 C4B C4B C CR5 0 -21.704 -0.718 29.053 -KC1 C4C C4C C CR5 0 -20.450 -4.206 31.478 -KC1 C4D C4D C CR55 0 -16.588 -2.409 31.693 -KC1 CAA CAA C C1 0 -14.223 1.463 30.073 -KC1 CAB CAB C C1 0 -23.482 0.351 27.466 -KC1 CAC CAC C CH2 0 -22.042 -6.069 32.266 -KC1 CAD CAD C CR5 0 -14.476 -2.999 32.481 -KC1 CBA CBA C C1 0 -13.178 0.785 29.634 -KC1 CBB CBB C C2 0 -24.116 -0.599 26.822 -KC1 CBC CBC C CH3 0 -21.750 -7.340 31.481 -KC1 CBD CBD C CH1 0 -14.384 -1.569 31.936 -KC1 CED CED C CH3 0 -11.710 -0.400 33.700 -KC1 CGA CGA C C 0 -11.803 1.277 29.409 -KC1 CGD CGD C C 0 -14.004 -0.625 33.076 -KC1 CHA CHA C CR5 0 -15.743 -1.275 31.362 -KC1 CHB CHB C C1 0 -19.132 1.699 29.554 -KC1 CHC CHC C C1 0 -22.242 -1.996 29.349 -KC1 CHD CHD C C1 0 -19.271 -4.615 32.140 -KC1 CMA CMA C CH3 0 -16.441 3.214 28.990 -KC1 CMB CMB C CH3 0 -21.451 2.699 27.661 -KC1 CMC CMC C CH3 0 -23.978 -4.382 30.448 -KC1 CMD CMD C CH3 0 -16.457 -5.729 33.327 -KC1 NA NA N NRD5 0 -17.609 0.048 30.503 -KC1 NC NC N NRD5 0 -20.525 -3.091 30.691 -KC1 O1A O1A O O 0 -10.902 0.564 28.987 -KC1 O1D O1D O O 0 -14.694 -0.434 34.042 -KC1 O2A O2A O OH1 0 -11.622 2.545 29.700 -KC1 O2D O2D O O 0 -12.830 -0.013 32.861 -KC1 OBD OBD O O 0 -13.507 -3.604 32.920 -KC1 H1 H1 H H 0 -14.070 2.377 30.208 -KC1 H2 H2 H H 0 -23.832 1.210 27.287 -KC1 H3 H3 H H 0 -22.996 -6.054 32.507 -KC1 H4 H4 H H 0 -21.530 -6.092 33.108 -KC1 H5 H5 H H 0 -13.292 -0.119 29.429 -KC1 H6 H6 H H 0 -24.884 -0.391 26.316 -KC1 H7 H7 H H 0 -23.815 -1.490 26.875 -KC1 H8 H8 H H 0 -21.993 -8.118 32.017 -KC1 H9 H9 H H 0 -20.800 -7.380 31.266 -KC1 H10 H10 H H 0 -22.269 -7.341 30.656 -KC1 H11 H11 H H 0 -13.707 -1.517 31.225 -KC1 H12 H12 H H 0 -11.927 -0.227 34.631 -KC1 H13 H13 H H 0 -10.926 0.116 33.450 -KC1 H14 H14 H H 0 -11.526 -1.346 33.579 -KC1 H15 H15 H H 0 -19.190 2.627 29.380 -KC1 H16 H16 H H 0 -23.082 -2.151 28.944 -KC1 H17 H17 H H 0 -19.312 -5.424 32.631 -KC1 H18 H18 H H 0 -17.223 3.441 28.462 -KC1 H19 H19 H H 0 -15.674 3.165 28.397 -KC1 H20 H20 H H 0 -16.291 3.906 29.654 -KC1 H21 H21 H H 0 -21.862 2.575 26.791 -KC1 H22 H22 H H 0 -20.577 3.103 27.538 -KC1 H23 H23 H H 0 -22.004 3.290 28.197 -KC1 H24 H24 H H 0 -24.119 -5.341 30.417 -KC1 H25 H25 H H 0 -24.252 -4.003 29.598 -KC1 H26 H26 H H 0 -24.520 -4.001 31.158 -KC1 H27 H27 H H 0 -15.531 -5.964 33.149 -KC1 H28 H28 H H 0 -17.039 -6.435 32.999 -KC1 H29 H29 H H 0 -16.585 -5.624 34.285 -KC1 H30 H30 H H 0 -10.792 2.811 29.554 +KC1 MG MG MG MG 2.00 -18.953 -1.789 30.177 +KC1 NB NB N NRD5 -1 -20.411 -0.480 29.453 +KC1 ND ND N NRD5 -1 -17.717 -2.908 31.385 +KC1 C1A C1A C CR5 0 -16.107 -0.287 30.475 +KC1 C1B C1B C CR5 0 -20.158 0.726 28.897 +KC1 C1C C1C C CR5 0 -21.796 -3.068 30.418 +KC1 C1D C1D C CR5 0 -17.889 -4.158 31.973 +KC1 C2A C2A C CR5 0 -15.454 0.859 30.026 +KC1 C2B C2B C CR5 0 -21.337 1.237 28.355 +KC1 C2C C2C C CR5 0 -22.459 -4.211 30.807 +KC1 C2D C2D C CR5 0 -16.685 -4.563 32.585 +KC1 C3A C3A C CR5 0 -16.427 1.603 29.303 +KC1 C3B C3B C CR5 0 -22.370 0.293 28.574 +KC1 C3C C3C C CR5 0 -21.550 -5.025 31.426 +KC1 C3D C3D C CR55 0 -15.781 -3.513 32.345 +KC1 C4A C4A C CR5 0 -17.635 0.922 29.419 +KC1 C4B C4B C CR5 0 -21.765 -0.751 29.275 +KC1 C4C C4C C CR5 0 -20.335 -4.368 31.410 +KC1 C4D C4D C CR55 0 -16.474 -2.548 31.611 +KC1 CAA CAA C C1 0 -14.031 1.128 30.133 +KC1 CAB CAB C C1 0 -23.784 0.514 28.146 +KC1 CAC CAC C CH2 0 -21.816 -6.386 32.020 +KC1 CAD CAD C CR5 0 -14.405 -3.060 32.555 +KC1 CBA CBA C C1 0 -13.374 2.273 30.246 +KC1 CBB CBB C C2 0 -24.847 -0.254 28.075 +KC1 CBC CBC C CH3 0 -21.552 -7.520 31.038 +KC1 CBD CBD C CH1 0 -14.316 -1.642 31.983 +KC1 CED CED C CH3 0 -12.466 0.853 34.066 +KC1 CGA CGA C C 0 -11.912 2.486 30.267 +KC1 CGD CGD C C 0 -14.071 -0.673 33.133 +KC1 CHA CHA C CR5 0 -15.635 -1.413 31.288 +KC1 CHB CHB C C1 0 -18.882 1.323 28.897 +KC1 CHC CHC C C1 0 -22.342 -1.952 29.757 +KC1 CHD CHD C C1 0 -19.110 -4.828 31.931 +KC1 CMA CMA C CH3 0 -16.207 2.904 28.576 +KC1 CMB CMB C CH3 0 -21.516 2.547 27.632 +KC1 CMC CMC C CH3 0 -23.920 -4.522 30.598 +KC1 CMD CMD C CH3 0 -16.369 -5.811 33.344 +KC1 NA NA N NRD5 1 -17.450 -0.218 30.127 +KC1 NC NC N NRD5 1 -20.488 -3.162 30.782 +KC1 O1A O1A O O 0 -11.402 3.594 30.374 +KC1 O1D O1D O O 0 -14.870 -0.470 34.009 +KC1 O2A O2A O OH1 0 -11.198 1.389 30.162 +KC1 O2D O2D O O 0 -12.861 -0.093 33.038 +KC1 OBD OBD O O 0 -13.459 -3.621 33.089 +KC1 H1 H1 H H 0 -13.485 0.375 30.050 +KC1 H2 H2 H H 0 -23.994 1.397 27.885 +KC1 H3 H3 H H 0 -22.750 -6.439 32.325 +KC1 H4 H4 H H 0 -21.244 -6.513 32.812 +KC1 H5 H5 H H 0 -13.865 3.059 30.360 +KC1 H6 H6 H H 0 -25.673 0.115 27.808 +KC1 H7 H7 H H 0 -24.784 -1.175 28.259 +KC1 H8 H8 H H 0 -21.736 -8.374 31.470 +KC1 H9 H9 H H 0 -20.620 -7.495 30.753 +KC1 H10 H10 H H 0 -22.132 -7.419 30.261 +KC1 H11 H11 H H 0 -13.584 -1.567 31.327 +KC1 H12 H12 H H 0 -13.095 1.593 34.082 +KC1 H13 H13 H H 0 -11.576 1.189 33.870 +KC1 H14 H14 H H 0 -12.463 0.409 34.929 +KC1 H15 H15 H H 0 -18.866 2.173 28.483 +KC1 H16 H16 H H 0 -23.278 -1.985 29.643 +KC1 H17 H17 H H 0 -19.097 -5.706 32.287 +KC1 H18 H18 H H 0 -16.828 2.983 27.835 +KC1 H19 H19 H H 0 -15.304 2.937 28.223 +KC1 H20 H20 H H 0 -16.340 3.646 29.188 +KC1 H21 H21 H H 0 -22.102 2.424 26.868 +KC1 H22 H22 H H 0 -20.661 2.876 27.315 +KC1 H23 H23 H H 0 -21.907 3.199 28.235 +KC1 H24 H24 H H 0 -24.048 -5.480 30.508 +KC1 H25 H25 H H 0 -24.239 -4.092 29.790 +KC1 H26 H26 H H 0 -24.433 -4.200 31.357 +KC1 H27 H27 H H 0 -15.418 -6.000 33.277 +KC1 H28 H28 H H 0 -16.873 -6.554 32.971 +KC1 H29 H29 H H 0 -16.611 -5.693 34.278 +KC1 H30 H30 H H 0 -10.329 1.547 30.178 loop_ _chem_comp_acedrg.comp_id @@ -186,10 +185,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KC1 NB MG SING n 2.09 0.04 2.09 0.04 -KC1 ND MG SING n 2.09 0.04 2.09 0.04 -KC1 NA MG SING n 2.09 0.04 2.09 0.04 -KC1 NC MG SING n 2.09 0.04 2.09 0.04 +KC1 NB MG SINGLE n 2.09 0.04 2.09 0.04 +KC1 ND MG SINGLE n 2.09 0.04 2.09 0.04 +KC1 NA MG SINGLE n 2.09 0.04 2.09 0.04 +KC1 NC MG SINGLE n 2.09 0.04 2.09 0.04 KC1 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 KC1 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 KC1 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 @@ -277,147 +276,155 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KC1 C1B NB C4B 105.796 3.00 -KC1 C1D ND C4D 105.587 1.50 -KC1 C2A C1A CHA 127.183 3.00 -KC1 C2A C1A NA 108.613 1.50 -KC1 CHA C1A NA 124.204 3.00 -KC1 NB C1B C2B 109.291 1.50 -KC1 NB C1B CHB 122.477 3.00 -KC1 C2B C1B CHB 128.232 3.00 -KC1 C2C C1C CHC 128.506 3.00 -KC1 C2C C1C NC 108.743 1.50 -KC1 CHC C1C NC 122.751 3.00 -KC1 ND C1D C2D 109.276 1.50 -KC1 ND C1D CHD 122.485 3.00 -KC1 C2D C1D CHD 128.239 3.00 -KC1 C1A C2A C3A 107.366 3.00 -KC1 C1A C2A CAA 127.221 3.00 -KC1 C3A C2A CAA 125.413 3.00 -KC1 C1B C2B C3B 108.186 3.00 -KC1 C1B C2B CMB 126.778 1.50 -KC1 C3B C2B CMB 125.036 3.00 -KC1 C1C C2C C3C 108.632 3.00 -KC1 C1C C2C CMC 126.624 1.50 -KC1 C3C C2C CMC 124.744 3.00 -KC1 C1D C2D C3D 107.874 3.00 -KC1 C1D C2D CMD 126.185 3.00 -KC1 C3D C2D CMD 125.941 2.54 -KC1 C2A C3A C4A 108.190 3.00 -KC1 C2A C3A CMA 125.034 3.00 -KC1 C4A C3A CMA 126.775 1.50 -KC1 C2B C3B C4B 107.432 3.00 -KC1 C2B C3B CAB 125.770 3.00 -KC1 C4B C3B CAB 126.798 3.00 -KC1 C2C C3C C4C 108.632 3.00 -KC1 C2C C3C CAC 125.891 1.50 -KC1 C4C C3C CAC 125.476 3.00 -KC1 C2D C3D C4D 108.353 3.00 -KC1 C2D C3D CAD 143.145 2.44 -KC1 C4D C3D CAD 108.502 3.00 -KC1 C3A C4A CHB 128.230 3.00 -KC1 C3A C4A NA 109.295 1.50 -KC1 CHB C4A NA 122.475 3.00 -KC1 NB C4B C3B 109.294 2.29 -KC1 NB C4B CHC 121.757 3.00 -KC1 C3B C4B CHC 128.949 3.00 -KC1 C3C C4C CHD 128.506 3.00 -KC1 C3C C4C NC 108.743 1.50 -KC1 CHD C4C NC 122.751 3.00 -KC1 ND C4D C3D 108.910 3.00 -KC1 ND C4D CHA 138.251 3.00 -KC1 C3D C4D CHA 112.839 3.00 -KC1 C2A CAA CBA 127.399 2.20 -KC1 C2A CAA H1 116.288 1.61 -KC1 CBA CAA H1 116.313 1.77 -KC1 C3B CAB CBB 127.109 3.00 -KC1 C3B CAB H2 116.019 1.61 -KC1 CBB CAB H2 116.872 2.59 -KC1 C3C CAC CBC 112.705 1.50 -KC1 C3C CAC H3 109.068 1.50 -KC1 C3C CAC H4 109.068 1.50 -KC1 CBC CAC H3 108.996 1.50 -KC1 CBC CAC H4 108.996 1.50 -KC1 H3 CAC H4 107.849 1.50 -KC1 C3D CAD CBD 106.575 1.50 -KC1 C3D CAD OBD 130.496 1.50 -KC1 CBD CAD OBD 122.928 1.50 -KC1 CAA CBA CGA 122.682 3.00 -KC1 CAA CBA H5 119.183 1.50 -KC1 CGA CBA H5 118.135 3.00 -KC1 CAB CBB H6 119.970 1.50 -KC1 CAB CBB H7 119.970 1.50 -KC1 H6 CBB H7 120.061 1.50 -KC1 CAC CBC H8 109.532 1.50 -KC1 CAC CBC H9 109.532 1.50 -KC1 CAC CBC H10 109.532 1.50 -KC1 H8 CBC H9 109.323 2.47 -KC1 H8 CBC H10 109.323 2.47 -KC1 H9 CBC H10 109.323 2.47 -KC1 CAD CBD CGD 108.936 3.00 -KC1 CAD CBD CHA 104.366 1.50 -KC1 CAD CBD H11 112.478 3.00 -KC1 CGD CBD CHA 112.645 1.50 -KC1 CGD CBD H11 108.862 1.97 -KC1 CHA CBD H11 109.295 1.50 -KC1 O2D CED H12 109.385 1.50 -KC1 O2D CED H13 109.385 1.50 -KC1 O2D CED H14 109.385 1.50 -KC1 H12 CED H13 109.526 2.98 -KC1 H12 CED H14 109.526 2.98 -KC1 H13 CED H14 109.526 2.98 -KC1 CBA CGA O1A 123.748 1.50 -KC1 CBA CGA O2A 113.243 1.50 -KC1 O1A CGA O2A 123.009 2.18 -KC1 CBD CGD O1D 124.240 1.50 -KC1 CBD CGD O2D 111.943 1.50 -KC1 O1D CGD O2D 123.817 1.75 -KC1 C1A CHA C4D 127.812 3.00 -KC1 C1A CHA CBD 123.255 3.00 -KC1 C4D CHA CBD 108.933 1.50 -KC1 C1B CHB C4A 124.237 3.00 -KC1 C1B CHB H15 117.882 3.00 -KC1 C4A CHB H15 117.882 3.00 -KC1 C1C CHC C4B 124.237 3.00 -KC1 C1C CHC H16 117.882 3.00 -KC1 C4B CHC H16 117.882 3.00 -KC1 C1D CHD C4C 124.237 3.00 -KC1 C1D CHD H17 117.882 3.00 -KC1 C4C CHD H17 117.882 3.00 -KC1 C3A CMA H18 109.572 1.50 -KC1 C3A CMA H19 109.572 1.50 -KC1 C3A CMA H20 109.572 1.50 -KC1 H18 CMA H19 109.322 1.87 -KC1 H18 CMA H20 109.322 1.87 -KC1 H19 CMA H20 109.322 1.87 -KC1 C2B CMB H21 109.572 1.50 -KC1 C2B CMB H22 109.572 1.50 -KC1 C2B CMB H23 109.572 1.50 -KC1 H21 CMB H22 109.322 1.87 -KC1 H21 CMB H23 109.322 1.87 -KC1 H22 CMB H23 109.322 1.87 -KC1 C2C CMC H24 109.572 1.50 -KC1 C2C CMC H25 109.572 1.50 -KC1 C2C CMC H26 109.572 1.50 -KC1 H24 CMC H25 109.322 1.87 -KC1 H24 CMC H26 109.322 1.87 -KC1 H25 CMC H26 109.322 1.87 -KC1 C2D CMD H27 109.553 1.50 -KC1 C2D CMD H28 109.553 1.50 -KC1 C2D CMD H29 109.553 1.50 -KC1 H27 CMD H28 109.464 1.50 -KC1 H27 CMD H29 109.464 1.50 -KC1 H28 CMD H29 109.464 1.50 -KC1 C1A NA C4A 106.536 1.50 -KC1 C1C NC C4C 105.249 3.00 -KC1 CGA O2A H30 110.557 3.00 -KC1 CED O2D CGD 116.110 1.50 -KC1 NB MG NA 90.0 5.0 -KC1 NB MG ND 180.0 5.0 -KC1 NB MG NC 90.0 5.0 -KC1 NA MG ND 90.0 5.0 -KC1 NA MG NC 180.0 5.0 -KC1 ND MG NC 90.0 5.0 +KC1 MG NB C1B 127.1020 5.0 +KC1 MG NB C4B 127.1020 5.0 +KC1 MG ND C1D 127.2065 5.0 +KC1 MG ND C4D 127.2065 5.0 +KC1 MG NA C1A 126.7320 5.0 +KC1 MG NA C4A 126.7320 5.0 +KC1 MG NC C1C 127.3755 5.0 +KC1 MG NC C4C 127.3755 5.0 +KC1 C1B NB C4B 105.796 3.00 +KC1 C1D ND C4D 105.587 1.50 +KC1 C2A C1A CHA 127.183 3.00 +KC1 C2A C1A NA 108.613 1.50 +KC1 CHA C1A NA 124.204 3.00 +KC1 NB C1B C2B 109.291 1.50 +KC1 NB C1B CHB 122.477 3.00 +KC1 C2B C1B CHB 128.232 3.00 +KC1 C2C C1C CHC 128.506 3.00 +KC1 C2C C1C NC 108.743 1.50 +KC1 CHC C1C NC 122.751 3.00 +KC1 ND C1D C2D 109.276 1.50 +KC1 ND C1D CHD 122.485 3.00 +KC1 C2D C1D CHD 128.239 3.00 +KC1 C1A C2A C3A 107.366 3.00 +KC1 C1A C2A CAA 127.221 3.00 +KC1 C3A C2A CAA 125.413 3.00 +KC1 C1B C2B C3B 108.186 3.00 +KC1 C1B C2B CMB 126.778 1.50 +KC1 C3B C2B CMB 125.036 3.00 +KC1 C1C C2C C3C 108.632 3.00 +KC1 C1C C2C CMC 126.624 1.50 +KC1 C3C C2C CMC 124.744 3.00 +KC1 C1D C2D C3D 107.874 3.00 +KC1 C1D C2D CMD 126.185 3.00 +KC1 C3D C2D CMD 125.941 2.54 +KC1 C2A C3A C4A 108.190 3.00 +KC1 C2A C3A CMA 125.034 3.00 +KC1 C4A C3A CMA 126.775 1.50 +KC1 C2B C3B C4B 107.432 3.00 +KC1 C2B C3B CAB 125.770 3.00 +KC1 C4B C3B CAB 126.798 3.00 +KC1 C2C C3C C4C 108.632 3.00 +KC1 C2C C3C CAC 125.891 1.50 +KC1 C4C C3C CAC 125.476 3.00 +KC1 C2D C3D C4D 108.353 3.00 +KC1 C2D C3D CAD 143.145 2.44 +KC1 C4D C3D CAD 108.502 3.00 +KC1 C3A C4A CHB 128.230 3.00 +KC1 C3A C4A NA 109.295 1.50 +KC1 CHB C4A NA 122.475 3.00 +KC1 NB C4B C3B 109.294 2.29 +KC1 NB C4B CHC 121.757 3.00 +KC1 C3B C4B CHC 128.949 3.00 +KC1 C3C C4C CHD 128.506 3.00 +KC1 C3C C4C NC 108.743 1.50 +KC1 CHD C4C NC 122.751 3.00 +KC1 ND C4D C3D 108.910 3.00 +KC1 ND C4D CHA 138.251 3.00 +KC1 C3D C4D CHA 112.839 3.00 +KC1 C2A CAA CBA 127.399 2.20 +KC1 C2A CAA H1 116.288 1.61 +KC1 CBA CAA H1 116.313 1.77 +KC1 C3B CAB CBB 127.109 3.00 +KC1 C3B CAB H2 116.019 1.61 +KC1 CBB CAB H2 116.872 2.59 +KC1 C3C CAC CBC 112.705 1.50 +KC1 C3C CAC H3 109.068 1.50 +KC1 C3C CAC H4 109.068 1.50 +KC1 CBC CAC H3 108.996 1.50 +KC1 CBC CAC H4 108.996 1.50 +KC1 H3 CAC H4 107.849 1.50 +KC1 C3D CAD CBD 106.575 1.50 +KC1 C3D CAD OBD 130.496 1.50 +KC1 CBD CAD OBD 122.928 1.50 +KC1 CAA CBA CGA 122.682 3.00 +KC1 CAA CBA H5 119.183 1.50 +KC1 CGA CBA H5 118.135 3.00 +KC1 CAB CBB H6 119.970 1.50 +KC1 CAB CBB H7 119.970 1.50 +KC1 H6 CBB H7 120.061 1.50 +KC1 CAC CBC H8 109.532 1.50 +KC1 CAC CBC H9 109.532 1.50 +KC1 CAC CBC H10 109.532 1.50 +KC1 H8 CBC H9 109.323 2.47 +KC1 H8 CBC H10 109.323 2.47 +KC1 H9 CBC H10 109.323 2.47 +KC1 CAD CBD CGD 108.936 3.00 +KC1 CAD CBD CHA 104.366 1.50 +KC1 CAD CBD H11 112.478 3.00 +KC1 CGD CBD CHA 112.645 1.50 +KC1 CGD CBD H11 108.862 1.97 +KC1 CHA CBD H11 109.295 1.50 +KC1 O2D CED H12 109.385 1.50 +KC1 O2D CED H13 109.385 1.50 +KC1 O2D CED H14 109.385 1.50 +KC1 H12 CED H13 109.526 2.98 +KC1 H12 CED H14 109.526 2.98 +KC1 H13 CED H14 109.526 2.98 +KC1 CBA CGA O1A 123.748 1.50 +KC1 CBA CGA O2A 113.243 1.50 +KC1 O1A CGA O2A 123.009 2.18 +KC1 CBD CGD O1D 124.240 1.50 +KC1 CBD CGD O2D 111.943 1.50 +KC1 O1D CGD O2D 123.817 1.75 +KC1 C1A CHA C4D 127.812 3.00 +KC1 C1A CHA CBD 123.255 3.00 +KC1 C4D CHA CBD 108.933 1.50 +KC1 C1B CHB C4A 124.237 3.00 +KC1 C1B CHB H15 117.882 3.00 +KC1 C4A CHB H15 117.882 3.00 +KC1 C1C CHC C4B 124.237 3.00 +KC1 C1C CHC H16 117.882 3.00 +KC1 C4B CHC H16 117.882 3.00 +KC1 C1D CHD C4C 124.237 3.00 +KC1 C1D CHD H17 117.882 3.00 +KC1 C4C CHD H17 117.882 3.00 +KC1 C3A CMA H18 109.572 1.50 +KC1 C3A CMA H19 109.572 1.50 +KC1 C3A CMA H20 109.572 1.50 +KC1 H18 CMA H19 109.322 1.87 +KC1 H18 CMA H20 109.322 1.87 +KC1 H19 CMA H20 109.322 1.87 +KC1 C2B CMB H21 109.572 1.50 +KC1 C2B CMB H22 109.572 1.50 +KC1 C2B CMB H23 109.572 1.50 +KC1 H21 CMB H22 109.322 1.87 +KC1 H21 CMB H23 109.322 1.87 +KC1 H22 CMB H23 109.322 1.87 +KC1 C2C CMC H24 109.572 1.50 +KC1 C2C CMC H25 109.572 1.50 +KC1 C2C CMC H26 109.572 1.50 +KC1 H24 CMC H25 109.322 1.87 +KC1 H24 CMC H26 109.322 1.87 +KC1 H25 CMC H26 109.322 1.87 +KC1 C2D CMD H27 109.553 1.50 +KC1 C2D CMD H28 109.553 1.50 +KC1 C2D CMD H29 109.553 1.50 +KC1 H27 CMD H28 109.464 1.50 +KC1 H27 CMD H29 109.464 1.50 +KC1 H28 CMD H29 109.464 1.50 +KC1 C1A NA C4A 106.536 1.50 +KC1 C1C NC C4C 105.249 3.00 +KC1 CGA O2A H30 110.557 3.00 +KC1 CED O2D CGD 116.110 1.50 +KC1 NB MG NA 87.68 4.56 +KC1 NB MG ND 156.75 5.59 +KC1 NB MG NC 87.68 4.56 +KC1 NA MG ND 87.68 4.56 +KC1 NA MG NC 156.75 5.59 +KC1 ND MG NC 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -429,78 +436,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KC1 const_61 C3B C4B NB C1B 0.000 0.0 1 -KC1 const_15 C2B C1B NB C4B 0.000 0.0 1 -KC1 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -KC1 const_12 CMA C3A C4A CHB 0.000 0.0 1 -KC1 sp2_sp3_31 C2A C3A CMA H18 150.000 20.0 6 -KC1 const_25 C2B C3B C4B NB 0.000 0.0 1 -KC1 const_28 CAB C3B C4B CHC 0.000 0.0 1 -KC1 sp2_sp2_89 C2B C3B CAB CBB 180.000 5.0 2 -KC1 sp2_sp2_92 C4B C3B CAB H2 180.000 5.0 2 -KC1 const_37 C2C C3C C4C NC 0.000 0.0 1 -KC1 const_40 CAC C3C C4C CHD 0.000 0.0 1 -KC1 sp2_sp3_38 C2C C3C CAC CBC -90.000 20.0 6 -KC1 const_53 C2D C3D C4D ND 0.000 0.0 1 -KC1 const_56 CAD C3D C4D CHA 0.000 0.0 1 -KC1 sp2_sp2_93 C4D C3D CAD CBD 0.000 5.0 1 -KC1 sp2_sp2_96 C2D C3D CAD OBD 0.000 5.0 1 -KC1 sp2_sp2_97 C3A C4A CHB C1B 180.000 5.0 2 -KC1 sp2_sp2_100 NA C4A CHB H15 180.000 5.0 2 -KC1 const_13 C3A C4A NA C1A 0.000 0.0 1 -KC1 sp2_sp2_101 C3B C4B CHC C1C 180.000 5.0 2 -KC1 sp2_sp2_104 NB C4B CHC H16 180.000 5.0 2 -KC1 sp2_sp2_105 C3C C4C CHD C1D 180.000 5.0 2 -KC1 sp2_sp2_108 NC C4C CHD H17 180.000 5.0 2 -KC1 const_41 C3C C4C NC C1C 0.000 0.0 1 -KC1 sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 -KC1 sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 -KC1 sp2_sp2_109 C2A CAA CBA CGA 180.000 5.0 2 -KC1 sp2_sp2_112 H1 CAA CBA H5 180.000 5.0 2 -KC1 sp2_sp2_113 C3B CAB CBB H6 180.000 5.0 2 -KC1 sp2_sp2_116 H2 CAB CBB H7 180.000 5.0 2 -KC1 const_63 C3D C4D ND C1D 0.000 0.0 1 -KC1 const_43 C2D C1D ND C4D 0.000 0.0 1 -KC1 sp3_sp3_1 C3C CAC CBC H8 180.000 10.0 3 -KC1 sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 -KC1 sp2_sp2_117 CAA CBA CGA O2A 180.000 5.0 2 -KC1 sp2_sp2_120 H5 CBA CGA O1A 180.000 5.0 2 -KC1 sp2_sp3_43 O1D CGD CBD CAD 0.000 20.0 6 -KC1 sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 -KC1 sp3_sp3_11 H12 CED O2D CGD -60.000 20.0 3 -KC1 sp2_sp2_121 CBA CGA O2A H30 180.000 5.0 2 -KC1 sp2_sp2_123 CBD CGD O2D CED 180.000 5.0 2 -KC1 sp2_sp2_65 C2A C1A CHA CBD 180.000 5.0 2 -KC1 sp2_sp2_68 NA C1A CHA C4D 180.000 5.0 2 -KC1 const_69 C2A C1A NA C4A 0.000 0.0 1 -KC1 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -KC1 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -KC1 sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 -KC1 sp2_sp2_74 NB C1B CHB H15 180.000 5.0 2 -KC1 const_17 NB C1B C2B C3B 0.000 0.0 1 -KC1 const_20 CHB C1B C2B CMB 0.000 0.0 1 -KC1 sp2_sp2_75 C2C C1C CHC C4B 180.000 5.0 2 -KC1 sp2_sp2_78 NC C1C CHC H16 180.000 5.0 2 -KC1 const_79 C2C C1C NC C4C 0.000 0.0 1 -KC1 const_29 NC C1C C2C C3C 0.000 0.0 1 -KC1 const_32 CHC C1C C2C CMC 0.000 0.0 1 -KC1 sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -KC1 sp2_sp2_84 ND C1D CHD H17 180.000 5.0 2 -KC1 const_45 ND C1D C2D C3D 0.000 0.0 1 -KC1 const_48 CHD C1D C2D CMD 0.000 0.0 1 -KC1 const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -KC1 const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -KC1 sp2_sp2_85 C1A C2A CAA CBA 180.000 5.0 2 -KC1 sp2_sp2_88 C3A C2A CAA H1 180.000 5.0 2 -KC1 const_21 C1B C2B C3B C4B 0.000 0.0 1 -KC1 const_24 CMB C2B C3B CAB 0.000 0.0 1 -KC1 sp2_sp3_13 C1B C2B CMB H21 150.000 20.0 6 -KC1 const_33 C1C C2C C3C C4C 0.000 0.0 1 -KC1 const_36 CMC C2C C3C CAC 0.000 0.0 1 -KC1 sp2_sp3_19 C1C C2C CMC H24 150.000 20.0 6 -KC1 const_49 C1D C2D C3D C4D 0.000 0.0 1 -KC1 const_52 CMD C2D C3D CAD 0.000 0.0 1 -KC1 sp2_sp3_25 C1D C2D CMD H27 150.000 20.0 6 +KC1 const_0 CHC C4B NB C1B 180.000 0.0 1 +KC1 const_1 CHB C1B NB C4B 180.000 0.0 1 +KC1 const_2 CMA C3A C4A CHB 0.000 0.0 1 +KC1 sp2_sp3_1 C2A C3A CMA H18 150.000 20.0 6 +KC1 const_3 CAB C3B C4B CHC 0.000 0.0 1 +KC1 sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +KC1 const_4 CAC C3C C4C CHD 0.000 0.0 1 +KC1 sp2_sp3_2 C2C C3C CAC CBC -90.000 20.0 6 +KC1 const_5 C2D C3D C4D ND 0.000 0.0 1 +KC1 sp2_sp2_2 C2D C3D CAD OBD 0.000 5.0 1 +KC1 sp2_sp2_3 C3A C4A CHB C1B 180.000 5.0 2 +KC1 const_6 CHB C4A NA C1A 180.000 0.0 1 +KC1 sp2_sp2_4 NB C4B CHC C1C 0.000 5.0 2 +KC1 sp2_sp2_5 C3C C4C CHD C1D 180.000 5.0 2 +KC1 const_7 CHD C4C NC C1C 180.000 0.0 1 +KC1 sp2_sp2_6 ND C4D CHA C1A 0.000 5.0 1 +KC1 sp2_sp2_7 C2A CAA CBA CGA 180.000 5.0 2 +KC1 sp2_sp2_8 C3B CAB CBB H6 180.000 5.0 2 +KC1 const_8 C3D C4D ND C1D 0.000 0.0 1 +KC1 const_9 CHD C1D ND C4D 180.000 0.0 1 +KC1 sp3_sp3_1 C3C CAC CBC H8 180.000 10.0 3 +KC1 sp2_sp3_3 OBD CAD CBD CGD -60.000 20.0 6 +KC1 sp2_sp2_9 CAA CBA CGA O1A 0.000 5.0 2 +KC1 sp2_sp3_4 O1D CGD CBD CAD 0.000 20.0 6 +KC1 sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 +KC1 sp2_sp3_6 H12 CED O2D CGD -60.000 20.0 3 +KC1 sp2_sp2_10 CBA CGA O2A H30 180.000 5.0 2 +KC1 sp2_sp2_11 O1D CGD O2D CED 0.000 5.0 2 +KC1 sp2_sp2_12 C2A C1A CHA C4D 0.000 5.0 2 +KC1 const_10 C2A C1A NA C4A 0.000 0.0 1 +KC1 const_11 CHA C1A C2A CAA 0.000 0.0 1 +KC1 sp2_sp2_13 NB C1B CHB C4A 0.000 5.0 2 +KC1 const_12 CHB C1B C2B CMB 0.000 0.0 1 +KC1 sp2_sp2_14 C2C C1C CHC C4B 180.000 5.0 2 +KC1 const_13 CHC C1C NC C4C 180.000 0.0 1 +KC1 const_14 CHC C1C C2C CMC 0.000 0.0 1 +KC1 sp2_sp2_15 ND C1D CHD C4C 0.000 5.0 2 +KC1 const_15 CHD C1D C2D CMD 0.000 0.0 1 +KC1 const_16 CAA C2A C3A CMA 0.000 0.0 1 +KC1 sp2_sp2_16 C1A C2A CAA CBA 180.000 5.0 2 +KC1 const_17 CMB C2B C3B CAB 0.000 0.0 1 +KC1 sp2_sp3_7 C1B C2B CMB H21 150.000 20.0 6 +KC1 const_18 CMC C2C C3C CAC 0.000 0.0 1 +KC1 sp2_sp3_8 C1C C2C CMC H24 150.000 20.0 6 +KC1 const_19 CMD C2D C3D C4D 180.000 0.0 1 +KC1 sp2_sp3_9 C1D C2D CMD H27 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -517,6 +498,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +KC1 plan-16 MG 0.060 +KC1 plan-16 NB 0.060 +KC1 plan-16 C1B 0.060 +KC1 plan-16 C4B 0.060 +KC1 plan-17 MG 0.060 +KC1 plan-17 ND 0.060 +KC1 plan-17 C1D 0.060 +KC1 plan-17 C4D 0.060 +KC1 plan-18 MG 0.060 +KC1 plan-18 NA 0.060 +KC1 plan-18 C1A 0.060 +KC1 plan-18 C4A 0.060 +KC1 plan-19 MG 0.060 +KC1 plan-19 NC 0.060 +KC1 plan-19 C1C 0.060 +KC1 plan-19 C4C 0.060 KC1 plan-1 C1B 0.020 KC1 plan-1 C2B 0.020 KC1 plan-1 C3B 0.020 @@ -634,14 +631,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KC1 acedrg 290 "dictionary generator" -KC1 acedrg_database 12 "data source" -KC1 rdkit 2019.09.1 "Chemoinformatics tool" -KC1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KC1 servalcat 0.4.62 'optimization tool' +KC1 acedrg 311 'dictionary generator' +KC1 'acedrg_database' 12 'data source' +KC1 rdkit 2019.09.1 'Chemoinformatics tool' +KC1 servalcat 0.4.93 'optimization tool' +KC1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KC2.cif b/k/KC2.cif index 4bbe67e3a0..bf5e504ec3 100644 --- a/k/KC2.cif +++ b/k/KC2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KC2 KC2 "Chlorophyll c2" NON-POLYMER 72 44 . data_comp_KC2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KC2 MG MG MG MG 2.00 -21.556 -11.997 10.716 -KC2 NB NB N NRD5 -1 -22.437 -12.965 12.318 -KC2 ND ND N NRD5 -1 -20.707 -10.925 9.192 -KC2 C1A C1A C CR5 0 -19.481 -13.917 9.216 -KC2 C1B C1B C CR5 0 -22.216 -14.242 12.695 -KC2 C1C C1C C CR5 0 -23.359 -9.999 12.281 -KC2 C1D C1D C CR5 0 -20.969 -9.668 8.662 -KC2 C2A C2A C CR5 0 -18.754 -15.067 9.511 -KC2 C2B C2B C CR5 0 -22.797 -14.472 13.942 -KC2 C2C C2C C CR5 0 -23.868 -8.701 12.297 -KC2 C2D C2D C CR5 0 -20.344 -9.543 7.405 -KC2 C3A C3A C CR5 0 -19.453 -15.713 10.553 -KC2 C3B C3B C CR5 0 -23.419 -13.260 14.350 -KC2 C3C C3C C CR5 0 -23.362 -8.018 11.166 -KC2 C3D C3D C CR55 0 -19.686 -10.769 7.201 -KC2 C4A C4A C CR5 0 -20.533 -14.910 10.894 -KC2 C4B C4B C CR5 0 -23.220 -12.369 13.297 -KC2 C4C C4C C CR5 0 -22.514 -8.927 10.535 -KC2 C4D C4D C CR55 0 -19.938 -11.555 8.327 -KC2 CAA CAA C C1 0 -17.597 -15.679 8.884 -KC2 CAB CAB C C1 0 -24.235 -12.967 15.557 -KC2 CAC CAC C C1 0 -23.648 -6.592 10.852 -KC2 CAD CAD C CR5 0 -18.844 -11.518 6.265 -KC2 CBA CBA C C1 0 -16.452 -15.113 8.550 -KC2 CBB CBB C C2 0 -24.143 -13.349 16.811 -KC2 CBC CBC C C2 0 -22.947 -5.662 10.247 -KC2 CBD CBD C CH1 0 -18.608 -12.899 6.888 -KC2 CED CED C CH3 0 -17.772 -14.787 4.185 -KC2 CGA CGA C C 0 -15.226 -15.768 8.049 -KC2 CGD CGD C C 0 -19.156 -13.981 5.958 -KC2 CHA CHA C CR5 0 -19.314 -12.859 8.217 -KC2 CHB CHB C C1 0 -21.455 -15.139 11.930 -KC2 CHC CHC C C1 0 -23.634 -11.016 13.217 -KC2 CHD CHD C C1 0 -21.764 -8.746 9.340 -KC2 CMA CMA C CH3 0 -19.033 -17.000 11.213 -KC2 CMB CMB C CH3 0 -22.769 -15.764 14.713 -KC2 CMC CMC C CH3 0 -24.815 -8.115 13.311 -KC2 CMD CMD C CH3 0 -20.335 -8.393 6.451 -KC2 NA NA N NRD5 0 -20.541 -13.808 10.105 -KC2 NC NC N NRD5 0 -22.540 -10.153 11.207 -KC2 O1A O1A O O 0 -14.208 -15.149 7.769 -KC2 O1D O1D O O 0 -20.311 -14.063 5.636 -KC2 O2A O2A O OH1 0 -15.316 -17.072 7.924 -KC2 O2D O2D O O 0 -18.207 -14.847 5.570 -KC2 OBD OBD O O 0 -18.373 -11.188 5.186 -KC2 H1 H1 H H 0 -17.600 -16.615 8.849 -KC2 H2 H2 H H 0 -24.896 -12.302 15.444 -KC2 H3 H3 H H 0 -24.451 -6.249 11.212 -KC2 H6 H6 H H 0 -16.379 -14.184 8.626 -KC2 H7 H7 H H 0 -24.763 -13.028 17.445 -KC2 H8 H8 H H 0 -23.469 -13.951 17.077 -KC2 H9 H9 H H 0 -23.303 -4.794 10.152 -KC2 H10 H10 H H 0 -22.095 -5.861 9.898 -KC2 H12 H12 H H 0 -17.647 -13.046 7.030 -KC2 H13 H13 H H 0 -18.528 -14.959 3.601 -KC2 H14 H14 H H 0 -17.086 -15.457 4.034 -KC2 H15 H15 H H 0 -17.409 -13.906 3.998 -KC2 H16 H16 H H 0 -21.483 -16.034 12.235 -KC2 H17 H17 H H 0 -24.199 -10.752 13.928 -KC2 H18 H18 H H 0 -21.833 -7.898 8.927 -KC2 H19 H19 H H 0 -19.408 -17.058 12.105 -KC2 H20 H20 H H 0 -18.066 -17.037 11.283 -KC2 H21 H21 H H 0 -19.346 -17.753 10.685 -KC2 H22 H22 H H 0 -22.796 -15.586 15.663 -KC2 H23 H23 H H 0 -21.955 -16.252 14.513 -KC2 H24 H24 H H 0 -23.536 -16.306 14.466 -KC2 H25 H25 H H 0 -24.684 -7.156 13.376 -KC2 H26 H26 H H 0 -24.651 -8.507 14.184 -KC2 H27 H27 H H 0 -25.730 -8.297 13.045 -KC2 H28 H28 H H 0 -19.510 -8.405 5.937 -KC2 H29 H29 H H 0 -20.395 -7.559 6.946 -KC2 H30 H30 H H 0 -21.094 -8.466 5.847 -KC2 H31 H31 H H 0 -14.569 -17.436 7.623 +KC2 MG MG MG MG 2.00 -21.559 -12.007 10.703 +KC2 NB NB N NRD5 -1 -22.234 -12.999 12.394 +KC2 ND ND N NRD5 -1 -20.937 -10.963 9.067 +KC2 C1A C1A C CR5 0 -18.757 -13.238 9.691 +KC2 C1B C1B C CR5 0 -21.626 -14.040 13.003 +KC2 C1C C1C C CR5 0 -24.202 -10.700 11.707 +KC2 C1D C1D C CR5 0 -21.506 -9.899 8.375 +KC2 C2A C2A C CR5 0 -17.816 -14.203 10.040 +KC2 C2B C2B C CR5 0 -22.365 -14.425 14.122 +KC2 C2C C2C C CR5 0 -25.107 -9.663 11.477 +KC2 C2D C2D C CR5 0 -20.726 -9.605 7.237 +KC2 C3A C3A C CR5 0 -18.307 -14.817 11.226 +KC2 C3B C3B C CR5 0 -23.489 -13.559 14.215 +KC2 C3C C3C C CR5 0 -24.650 -8.931 10.347 +KC2 C3D C3D C CR55 0 -19.669 -10.531 7.269 +KC2 C4A C4A C CR5 0 -19.550 -14.253 11.493 +KC2 C4B C4B C CR5 0 -23.386 -12.710 13.113 +KC2 C4C C4C C CR5 0 -23.502 -9.598 9.923 +KC2 C4D C4D C CR55 0 -19.858 -11.316 8.407 +KC2 CAA CAA C C1 0 -16.521 -14.400 9.412 +KC2 CAB CAB C C1 0 -24.618 -13.534 15.191 +KC2 CAC CAC C C1 0 -25.233 -7.745 9.652 +KC2 CAD CAD C CR5 0 -18.454 -10.969 6.579 +KC2 CBA CBA C C1 0 -15.790 -15.495 9.263 +KC2 CBB CBB C C2 0 -25.081 -14.383 16.083 +KC2 CBC CBC C C2 0 -26.409 -7.156 9.670 +KC2 CBD CBD C CH1 0 -17.934 -12.196 7.335 +KC2 CED CED C CH3 0 -16.723 -15.042 5.233 +KC2 CGA CGA C C 0 -14.438 -15.615 8.680 +KC2 CGD CGD C C 0 -18.029 -13.407 6.415 +KC2 CHA CHA C CR5 0 -18.815 -12.311 8.554 +KC2 CHB CHB C C1 0 -20.421 -14.603 12.545 +KC2 CHC CHC C C1 0 -24.267 -11.663 12.733 +KC2 CHD CHD C C1 0 -22.678 -9.278 8.805 +KC2 CMA CMA C CH3 0 -17.625 -15.888 12.034 +KC2 CMB CMB C CH3 0 -22.013 -15.527 15.085 +KC2 CMC CMC C CH3 0 -26.315 -9.334 12.312 +KC2 CMD CMD C CH3 0 -20.922 -8.565 6.183 +KC2 NA NA N NRD5 1 -19.835 -13.310 10.563 +KC2 NC NC N NRD5 1 -23.228 -10.678 10.763 +KC2 O1A O1A O O 0 -13.843 -16.681 8.592 +KC2 O1D O1D O O 0 -19.071 -13.859 6.019 +KC2 O2A O2A O OH1 0 -13.922 -14.483 8.259 +KC2 O2D O2D O O 0 -16.810 -13.888 6.110 +KC2 OBD OBD O O 0 -17.902 -10.520 5.584 +KC2 H1 H1 H H 0 -16.109 -13.615 9.115 +KC2 H2 H2 H H 0 -25.106 -12.726 15.215 +KC2 H3 H3 H H 0 -24.635 -7.278 9.091 +KC2 H6 H6 H H 0 -16.158 -16.315 9.518 +KC2 H7 H7 H H 0 -25.801 -14.132 16.637 +KC2 H8 H8 H H 0 -24.721 -15.251 16.147 +KC2 H9 H9 H H 0 -26.546 -6.370 9.167 +KC2 H10 H10 H H 0 -27.125 -7.533 10.154 +KC2 H12 H12 H H 0 -16.999 -12.069 7.618 +KC2 H13 H13 H H 0 -17.192 -15.790 5.637 +KC2 H14 H14 H H 0 -15.790 -15.277 5.102 +KC2 H15 H15 H H 0 -17.127 -14.828 4.377 +KC2 H16 H16 H H 0 -20.173 -15.392 13.002 +KC2 H17 H17 H H 0 -25.061 -11.630 13.246 +KC2 H18 H18 H H 0 -22.957 -8.550 8.269 +KC2 H19 H19 H H 0 -17.905 -15.837 12.961 +KC2 H20 H20 H H 0 -16.663 -15.768 11.998 +KC2 H21 H21 H H 0 -17.854 -16.762 11.676 +KC2 H22 H22 H H 0 -22.354 -15.313 15.967 +KC2 H23 H23 H H 0 -21.049 -15.625 15.142 +KC2 H24 H24 H H 0 -22.405 -16.362 14.782 +KC2 H25 H25 H H 0 -26.490 -8.381 12.275 +KC2 H26 H26 H H 0 -26.159 -9.584 13.236 +KC2 H27 H27 H H 0 -27.086 -9.817 11.973 +KC2 H28 H28 H H 0 -20.063 -8.331 5.794 +KC2 H29 H29 H H 0 -21.324 -7.773 6.578 +KC2 H30 H30 H H 0 -21.507 -8.912 5.488 +KC2 H31 H31 H H 0 -13.114 -14.586 7.916 loop_ _chem_comp_acedrg.comp_id @@ -182,10 +181,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KC2 NB MG SING n 2.08 0.04 2.08 0.04 -KC2 ND MG SING n 2.08 0.04 2.08 0.04 -KC2 NA MG SING n 2.08 0.04 2.08 0.04 -KC2 NC MG SING n 2.08 0.04 2.08 0.04 +KC2 NB MG SINGLE n 2.08 0.04 2.08 0.04 +KC2 ND MG SINGLE n 2.08 0.04 2.08 0.04 +KC2 NA MG SINGLE n 2.08 0.04 2.08 0.04 +KC2 NC MG SINGLE n 2.08 0.04 2.08 0.04 KC2 NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 KC2 NB C4B SINGLE y 1.388 0.0142 1.388 0.0142 KC2 ND C1D SINGLE y 1.388 0.0200 1.388 0.0200 @@ -271,141 +270,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KC2 C1B NB C4B 105.796 3.00 -KC2 C1D ND C4D 105.587 1.50 -KC2 C2A C1A CHA 127.183 3.00 -KC2 C2A C1A NA 108.613 1.50 -KC2 CHA C1A NA 124.204 3.00 -KC2 NB C1B C2B 109.291 1.50 -KC2 NB C1B CHB 122.477 3.00 -KC2 C2B C1B CHB 128.232 3.00 -KC2 C2C C1C CHC 128.232 3.00 -KC2 C2C C1C NC 109.291 1.50 -KC2 CHC C1C NC 122.477 3.00 -KC2 ND C1D C2D 109.276 1.50 -KC2 ND C1D CHD 122.485 3.00 -KC2 C2D C1D CHD 128.239 3.00 -KC2 C1A C2A C3A 107.366 3.00 -KC2 C1A C2A CAA 127.221 3.00 -KC2 C3A C2A CAA 125.413 3.00 -KC2 C1B C2B C3B 108.186 3.00 -KC2 C1B C2B CMB 126.778 1.50 -KC2 C3B C2B CMB 125.036 3.00 -KC2 C1C C2C C3C 108.186 3.00 -KC2 C1C C2C CMC 126.778 1.50 -KC2 C3C C2C CMC 125.036 3.00 -KC2 C1D C2D C3D 107.874 3.00 -KC2 C1D C2D CMD 126.185 3.00 -KC2 C3D C2D CMD 125.941 2.54 -KC2 C2A C3A C4A 108.190 3.00 -KC2 C2A C3A CMA 125.034 3.00 -KC2 C4A C3A CMA 126.775 1.50 -KC2 C2B C3B C4B 107.432 3.00 -KC2 C2B C3B CAB 125.770 3.00 -KC2 C4B C3B CAB 126.798 3.00 -KC2 C2C C3C C4C 107.432 3.00 -KC2 C2C C3C CAC 125.770 3.00 -KC2 C4C C3C CAC 126.798 3.00 -KC2 C2D C3D C4D 108.353 3.00 -KC2 C2D C3D CAD 143.145 2.44 -KC2 C4D C3D CAD 108.502 3.00 -KC2 C3A C4A CHB 128.230 3.00 -KC2 C3A C4A NA 109.295 1.50 -KC2 CHB C4A NA 122.475 3.00 -KC2 NB C4B C3B 109.294 2.29 -KC2 NB C4B CHC 121.757 3.00 -KC2 C3B C4B CHC 128.949 3.00 -KC2 C3C C4C CHD 128.949 3.00 -KC2 C3C C4C NC 109.294 2.29 -KC2 CHD C4C NC 121.757 3.00 -KC2 ND C4D C3D 108.910 3.00 -KC2 ND C4D CHA 138.251 3.00 -KC2 C3D C4D CHA 112.839 3.00 -KC2 C2A CAA CBA 127.399 2.20 -KC2 C2A CAA H1 116.288 1.61 -KC2 CBA CAA H1 116.313 1.77 -KC2 C3B CAB CBB 127.109 3.00 -KC2 C3B CAB H2 116.019 1.61 -KC2 CBB CAB H2 116.872 2.59 -KC2 C3C CAC CBC 127.109 3.00 -KC2 C3C CAC H3 116.019 1.61 -KC2 CBC CAC H3 116.872 2.59 -KC2 C3D CAD CBD 106.575 1.50 -KC2 C3D CAD OBD 130.496 1.50 -KC2 CBD CAD OBD 122.928 1.50 -KC2 CAA CBA CGA 122.682 3.00 -KC2 CAA CBA H6 119.183 1.50 -KC2 CGA CBA H6 118.135 3.00 -KC2 CAB CBB H7 119.970 1.50 -KC2 CAB CBB H8 119.970 1.50 -KC2 H7 CBB H8 120.061 1.50 -KC2 CAC CBC H9 119.970 1.50 -KC2 CAC CBC H10 119.970 1.50 -KC2 H9 CBC H10 120.061 1.50 -KC2 CAD CBD CGD 108.936 3.00 -KC2 CAD CBD CHA 104.366 1.50 -KC2 CAD CBD H12 112.478 3.00 -KC2 CGD CBD CHA 112.645 1.50 -KC2 CGD CBD H12 108.862 1.97 -KC2 CHA CBD H12 109.295 1.50 -KC2 O2D CED H13 109.385 1.50 -KC2 O2D CED H14 109.385 1.50 -KC2 O2D CED H15 109.385 1.50 -KC2 H13 CED H14 109.526 2.98 -KC2 H13 CED H15 109.526 2.98 -KC2 H14 CED H15 109.526 2.98 -KC2 CBA CGA O1A 123.748 1.50 -KC2 CBA CGA O2A 113.243 1.50 -KC2 O1A CGA O2A 123.009 2.18 -KC2 CBD CGD O1D 124.240 1.50 -KC2 CBD CGD O2D 111.943 1.50 -KC2 O1D CGD O2D 123.817 1.75 -KC2 C1A CHA C4D 127.812 3.00 -KC2 C1A CHA CBD 123.255 3.00 -KC2 C4D CHA CBD 108.933 1.50 -KC2 C1B CHB C4A 124.237 3.00 -KC2 C1B CHB H16 117.882 3.00 -KC2 C4A CHB H16 117.882 3.00 -KC2 C1C CHC C4B 124.237 3.00 -KC2 C1C CHC H17 117.882 3.00 -KC2 C4B CHC H17 117.882 3.00 -KC2 C1D CHD C4C 124.237 3.00 -KC2 C1D CHD H18 117.882 3.00 -KC2 C4C CHD H18 117.882 3.00 -KC2 C3A CMA H19 109.572 1.50 -KC2 C3A CMA H20 109.572 1.50 -KC2 C3A CMA H21 109.572 1.50 -KC2 H19 CMA H20 109.322 1.87 -KC2 H19 CMA H21 109.322 1.87 -KC2 H20 CMA H21 109.322 1.87 -KC2 C2B CMB H22 109.572 1.50 -KC2 C2B CMB H23 109.572 1.50 -KC2 C2B CMB H24 109.572 1.50 -KC2 H22 CMB H23 109.322 1.87 -KC2 H22 CMB H24 109.322 1.87 -KC2 H23 CMB H24 109.322 1.87 -KC2 C2C CMC H25 109.572 1.50 -KC2 C2C CMC H26 109.572 1.50 -KC2 C2C CMC H27 109.572 1.50 -KC2 H25 CMC H26 109.322 1.87 -KC2 H25 CMC H27 109.322 1.87 -KC2 H26 CMC H27 109.322 1.87 -KC2 C2D CMD H28 109.553 1.50 -KC2 C2D CMD H29 109.553 1.50 -KC2 C2D CMD H30 109.553 1.50 -KC2 H28 CMD H29 109.464 1.50 -KC2 H28 CMD H30 109.464 1.50 -KC2 H29 CMD H30 109.464 1.50 -KC2 C1A NA C4A 106.536 1.50 -KC2 C1C NC C4C 105.796 3.00 -KC2 CGA O2A H31 110.557 3.00 -KC2 CED O2D CGD 116.110 1.50 -KC2 ND MG NB 180.0 5.0 -KC2 ND MG NC 90.0 5.0 -KC2 ND MG NA 90.0 5.0 -KC2 NB MG NC 90.0 5.0 -KC2 NB MG NA 90.0 5.0 -KC2 NC MG NA 180.0 5.0 +KC2 MG NB C1B 127.1020 5.0 +KC2 MG NB C4B 127.1020 5.0 +KC2 MG ND C1D 127.2065 5.0 +KC2 MG ND C4D 127.2065 5.0 +KC2 MG NA C1A 126.7320 5.0 +KC2 MG NA C4A 126.7320 5.0 +KC2 MG NC C1C 127.1020 5.0 +KC2 MG NC C4C 127.1020 5.0 +KC2 C1B NB C4B 105.796 3.00 +KC2 C1D ND C4D 105.587 1.50 +KC2 C2A C1A CHA 127.183 3.00 +KC2 C2A C1A NA 108.613 1.50 +KC2 CHA C1A NA 124.204 3.00 +KC2 NB C1B C2B 109.291 1.50 +KC2 NB C1B CHB 122.477 3.00 +KC2 C2B C1B CHB 128.232 3.00 +KC2 C2C C1C CHC 128.232 3.00 +KC2 C2C C1C NC 109.291 1.50 +KC2 CHC C1C NC 122.477 3.00 +KC2 ND C1D C2D 109.276 1.50 +KC2 ND C1D CHD 122.485 3.00 +KC2 C2D C1D CHD 128.239 3.00 +KC2 C1A C2A C3A 107.366 3.00 +KC2 C1A C2A CAA 127.221 3.00 +KC2 C3A C2A CAA 125.413 3.00 +KC2 C1B C2B C3B 108.186 3.00 +KC2 C1B C2B CMB 126.778 1.50 +KC2 C3B C2B CMB 125.036 3.00 +KC2 C1C C2C C3C 108.186 3.00 +KC2 C1C C2C CMC 126.778 1.50 +KC2 C3C C2C CMC 125.036 3.00 +KC2 C1D C2D C3D 107.874 3.00 +KC2 C1D C2D CMD 126.185 3.00 +KC2 C3D C2D CMD 125.941 2.54 +KC2 C2A C3A C4A 108.190 3.00 +KC2 C2A C3A CMA 125.034 3.00 +KC2 C4A C3A CMA 126.775 1.50 +KC2 C2B C3B C4B 107.432 3.00 +KC2 C2B C3B CAB 125.770 3.00 +KC2 C4B C3B CAB 126.798 3.00 +KC2 C2C C3C C4C 107.432 3.00 +KC2 C2C C3C CAC 125.770 3.00 +KC2 C4C C3C CAC 126.798 3.00 +KC2 C2D C3D C4D 108.353 3.00 +KC2 C2D C3D CAD 143.145 2.44 +KC2 C4D C3D CAD 108.502 3.00 +KC2 C3A C4A CHB 128.230 3.00 +KC2 C3A C4A NA 109.295 1.50 +KC2 CHB C4A NA 122.475 3.00 +KC2 NB C4B C3B 109.294 2.29 +KC2 NB C4B CHC 121.757 3.00 +KC2 C3B C4B CHC 128.949 3.00 +KC2 C3C C4C CHD 128.949 3.00 +KC2 C3C C4C NC 109.294 2.29 +KC2 CHD C4C NC 121.757 3.00 +KC2 ND C4D C3D 108.910 3.00 +KC2 ND C4D CHA 138.251 3.00 +KC2 C3D C4D CHA 112.839 3.00 +KC2 C2A CAA CBA 127.399 2.20 +KC2 C2A CAA H1 116.288 1.61 +KC2 CBA CAA H1 116.313 1.77 +KC2 C3B CAB CBB 127.109 3.00 +KC2 C3B CAB H2 116.019 1.61 +KC2 CBB CAB H2 116.872 2.59 +KC2 C3C CAC CBC 127.109 3.00 +KC2 C3C CAC H3 116.019 1.61 +KC2 CBC CAC H3 116.872 2.59 +KC2 C3D CAD CBD 106.575 1.50 +KC2 C3D CAD OBD 130.496 1.50 +KC2 CBD CAD OBD 122.928 1.50 +KC2 CAA CBA CGA 122.682 3.00 +KC2 CAA CBA H6 119.183 1.50 +KC2 CGA CBA H6 118.135 3.00 +KC2 CAB CBB H7 119.970 1.50 +KC2 CAB CBB H8 119.970 1.50 +KC2 H7 CBB H8 120.061 1.50 +KC2 CAC CBC H9 119.970 1.50 +KC2 CAC CBC H10 119.970 1.50 +KC2 H9 CBC H10 120.061 1.50 +KC2 CAD CBD CGD 108.936 3.00 +KC2 CAD CBD CHA 104.366 1.50 +KC2 CAD CBD H12 112.478 3.00 +KC2 CGD CBD CHA 112.645 1.50 +KC2 CGD CBD H12 108.862 1.97 +KC2 CHA CBD H12 109.295 1.50 +KC2 O2D CED H13 109.385 1.50 +KC2 O2D CED H14 109.385 1.50 +KC2 O2D CED H15 109.385 1.50 +KC2 H13 CED H14 109.526 2.98 +KC2 H13 CED H15 109.526 2.98 +KC2 H14 CED H15 109.526 2.98 +KC2 CBA CGA O1A 123.748 1.50 +KC2 CBA CGA O2A 113.243 1.50 +KC2 O1A CGA O2A 123.009 2.18 +KC2 CBD CGD O1D 124.240 1.50 +KC2 CBD CGD O2D 111.943 1.50 +KC2 O1D CGD O2D 123.817 1.75 +KC2 C1A CHA C4D 127.812 3.00 +KC2 C1A CHA CBD 123.255 3.00 +KC2 C4D CHA CBD 108.933 1.50 +KC2 C1B CHB C4A 124.237 3.00 +KC2 C1B CHB H16 117.882 3.00 +KC2 C4A CHB H16 117.882 3.00 +KC2 C1C CHC C4B 124.237 3.00 +KC2 C1C CHC H17 117.882 3.00 +KC2 C4B CHC H17 117.882 3.00 +KC2 C1D CHD C4C 124.237 3.00 +KC2 C1D CHD H18 117.882 3.00 +KC2 C4C CHD H18 117.882 3.00 +KC2 C3A CMA H19 109.572 1.50 +KC2 C3A CMA H20 109.572 1.50 +KC2 C3A CMA H21 109.572 1.50 +KC2 H19 CMA H20 109.322 1.87 +KC2 H19 CMA H21 109.322 1.87 +KC2 H20 CMA H21 109.322 1.87 +KC2 C2B CMB H22 109.572 1.50 +KC2 C2B CMB H23 109.572 1.50 +KC2 C2B CMB H24 109.572 1.50 +KC2 H22 CMB H23 109.322 1.87 +KC2 H22 CMB H24 109.322 1.87 +KC2 H23 CMB H24 109.322 1.87 +KC2 C2C CMC H25 109.572 1.50 +KC2 C2C CMC H26 109.572 1.50 +KC2 C2C CMC H27 109.572 1.50 +KC2 H25 CMC H26 109.322 1.87 +KC2 H25 CMC H27 109.322 1.87 +KC2 H26 CMC H27 109.322 1.87 +KC2 C2D CMD H28 109.553 1.50 +KC2 C2D CMD H29 109.553 1.50 +KC2 C2D CMD H30 109.553 1.50 +KC2 H28 CMD H29 109.464 1.50 +KC2 H28 CMD H30 109.464 1.50 +KC2 H29 CMD H30 109.464 1.50 +KC2 C1A NA C4A 106.536 1.50 +KC2 C1C NC C4C 105.796 3.00 +KC2 CGA O2A H31 110.557 3.00 +KC2 CED O2D CGD 116.110 1.50 +KC2 ND MG NB 180.0 5.0 +KC2 ND MG NC 90.0 5.0 +KC2 ND MG NA 90.0 5.0 +KC2 NB MG NC 90.0 5.0 +KC2 NB MG NA 90.0 5.0 +KC2 NC MG NA 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -417,80 +424,52 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KC2 const_61 C3B C4B NB C1B 0.000 0.0 1 -KC2 const_15 C2B C1B NB C4B 0.000 0.0 1 -KC2 const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -KC2 const_12 CMA C3A C4A CHB 0.000 0.0 1 -KC2 sp2_sp3_31 C2A C3A CMA H19 150.000 20.0 6 -KC2 const_25 C2B C3B C4B NB 0.000 0.0 1 -KC2 const_28 CAB C3B C4B CHC 0.000 0.0 1 -KC2 sp2_sp2_89 C2B C3B CAB CBB 180.000 5.0 2 -KC2 sp2_sp2_92 C4B C3B CAB H2 180.000 5.0 2 -KC2 const_37 C2C C3C C4C NC 0.000 0.0 1 -KC2 const_40 CAC C3C C4C CHD 0.000 0.0 1 -KC2 sp2_sp2_93 C2C C3C CAC CBC 180.000 5.0 2 -KC2 sp2_sp2_96 C4C C3C CAC H3 180.000 5.0 2 -KC2 const_53 C2D C3D C4D ND 0.000 0.0 1 -KC2 const_56 CAD C3D C4D CHA 0.000 0.0 1 -KC2 sp2_sp2_97 C4D C3D CAD CBD 0.000 5.0 1 -KC2 sp2_sp2_100 C2D C3D CAD OBD 0.000 5.0 1 -KC2 sp2_sp2_101 C3A C4A CHB C1B 180.000 5.0 2 -KC2 sp2_sp2_104 NA C4A CHB H16 180.000 5.0 2 -KC2 const_13 C3A C4A NA C1A 0.000 0.0 1 -KC2 sp2_sp2_105 C3B C4B CHC C1C 180.000 5.0 2 -KC2 sp2_sp2_108 NB C4B CHC H17 180.000 5.0 2 -KC2 sp2_sp2_109 C3C C4C CHD C1D 180.000 5.0 2 -KC2 sp2_sp2_112 NC C4C CHD H18 180.000 5.0 2 -KC2 const_41 C3C C4C NC C1C 0.000 0.0 1 -KC2 sp2_sp2_57 C3D C4D CHA CBD 0.000 5.0 1 -KC2 sp2_sp2_60 ND C4D CHA C1A 0.000 5.0 1 -KC2 sp2_sp2_113 C2A CAA CBA CGA 180.000 5.0 2 -KC2 sp2_sp2_116 H1 CAA CBA H6 180.000 5.0 2 -KC2 sp2_sp2_117 C3B CAB CBB H7 180.000 5.0 2 -KC2 sp2_sp2_120 H2 CAB CBB H8 180.000 5.0 2 -KC2 const_63 C3D C4D ND C1D 0.000 0.0 1 -KC2 const_43 C2D C1D ND C4D 0.000 0.0 1 -KC2 sp2_sp2_121 C3C CAC CBC H9 180.000 5.0 2 -KC2 sp2_sp2_124 H3 CAC CBC H10 180.000 5.0 2 -KC2 sp2_sp3_11 OBD CAD CBD CGD -60.000 20.0 6 -KC2 sp2_sp2_125 CAA CBA CGA O2A 180.000 5.0 2 -KC2 sp2_sp2_128 H6 CBA CGA O1A 180.000 5.0 2 -KC2 sp2_sp3_37 O1D CGD CBD CAD 0.000 20.0 6 -KC2 sp2_sp3_5 C1A CHA CBD CGD -60.000 20.0 6 -KC2 sp3_sp3_2 H13 CED O2D CGD -60.000 20.0 3 -KC2 sp2_sp2_129 CBA CGA O2A H31 180.000 5.0 2 -KC2 sp2_sp2_131 CBD CGD O2D CED 180.000 5.0 2 -KC2 sp2_sp2_65 C2A C1A CHA CBD 180.000 5.0 2 -KC2 sp2_sp2_68 NA C1A CHA C4D 180.000 5.0 2 -KC2 const_69 C2A C1A NA C4A 0.000 0.0 1 -KC2 const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -KC2 const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -KC2 sp2_sp2_71 C2B C1B CHB C4A 180.000 5.0 2 -KC2 sp2_sp2_74 NB C1B CHB H16 180.000 5.0 2 -KC2 const_17 NB C1B C2B C3B 0.000 0.0 1 -KC2 const_20 CHB C1B C2B CMB 0.000 0.0 1 -KC2 sp2_sp2_75 C2C C1C CHC C4B 180.000 5.0 2 -KC2 sp2_sp2_78 NC C1C CHC H17 180.000 5.0 2 -KC2 const_79 C2C C1C NC C4C 0.000 0.0 1 -KC2 const_29 NC C1C C2C C3C 0.000 0.0 1 -KC2 const_32 CHC C1C C2C CMC 0.000 0.0 1 -KC2 sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -KC2 sp2_sp2_84 ND C1D CHD H18 180.000 5.0 2 -KC2 const_45 ND C1D C2D C3D 0.000 0.0 1 -KC2 const_48 CHD C1D C2D CMD 0.000 0.0 1 -KC2 const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -KC2 const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -KC2 sp2_sp2_85 C1A C2A CAA CBA 180.000 5.0 2 -KC2 sp2_sp2_88 C3A C2A CAA H1 180.000 5.0 2 -KC2 const_21 C1B C2B C3B C4B 0.000 0.0 1 -KC2 const_24 CMB C2B C3B CAB 0.000 0.0 1 -KC2 sp2_sp3_13 C1B C2B CMB H22 150.000 20.0 6 -KC2 const_33 C1C C2C C3C C4C 0.000 0.0 1 -KC2 const_36 CMC C2C C3C CAC 0.000 0.0 1 -KC2 sp2_sp3_19 C1C C2C CMC H25 150.000 20.0 6 -KC2 const_49 C1D C2D C3D C4D 0.000 0.0 1 -KC2 const_52 CMD C2D C3D CAD 0.000 0.0 1 -KC2 sp2_sp3_25 C1D C2D CMD H28 150.000 20.0 6 +KC2 const_0 CHC C4B NB C1B 180.000 0.0 1 +KC2 const_1 CHB C1B NB C4B 180.000 0.0 1 +KC2 const_2 CMA C3A C4A CHB 0.000 0.0 1 +KC2 sp2_sp3_1 C2A C3A CMA H19 150.000 20.0 6 +KC2 const_3 CAB C3B C4B CHC 0.000 0.0 1 +KC2 sp2_sp2_1 C2B C3B CAB CBB 180.000 5.0 2 +KC2 const_4 CAC C3C C4C CHD 0.000 0.0 1 +KC2 sp2_sp2_2 C2C C3C CAC CBC 180.000 5.0 2 +KC2 const_5 C2D C3D C4D ND 0.000 0.0 1 +KC2 sp2_sp2_3 C2D C3D CAD OBD 0.000 5.0 1 +KC2 sp2_sp2_4 C3A C4A CHB C1B 180.000 5.0 2 +KC2 const_6 CHB C4A NA C1A 180.000 0.0 1 +KC2 sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +KC2 sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +KC2 const_7 CHD C4C NC C1C 180.000 0.0 1 +KC2 sp2_sp2_7 ND C4D CHA C1A 0.000 5.0 1 +KC2 sp2_sp2_8 C2A CAA CBA CGA 180.000 5.0 2 +KC2 sp2_sp2_9 C3B CAB CBB H7 180.000 5.0 2 +KC2 const_8 C3D C4D ND C1D 0.000 0.0 1 +KC2 const_9 CHD C1D ND C4D 180.000 0.0 1 +KC2 sp2_sp2_10 C3C CAC CBC H9 180.000 5.0 2 +KC2 sp2_sp3_2 OBD CAD CBD CGD -60.000 20.0 6 +KC2 sp2_sp2_11 CAA CBA CGA O1A 0.000 5.0 2 +KC2 sp2_sp3_3 O1D CGD CBD CAD 0.000 20.0 6 +KC2 sp2_sp3_4 C1A CHA CBD CGD -60.000 20.0 6 +KC2 sp2_sp3_5 H13 CED O2D CGD -60.000 20.0 3 +KC2 sp2_sp2_12 CBA CGA O2A H31 180.000 5.0 2 +KC2 sp2_sp2_13 O1D CGD O2D CED 0.000 5.0 2 +KC2 sp2_sp2_14 C2A C1A CHA C4D 0.000 5.0 2 +KC2 const_10 C2A C1A NA C4A 0.000 0.0 1 +KC2 const_11 CHA C1A C2A CAA 0.000 0.0 1 +KC2 sp2_sp2_15 NB C1B CHB C4A 0.000 5.0 2 +KC2 const_12 CHB C1B C2B CMB 0.000 0.0 1 +KC2 sp2_sp2_16 C2C C1C CHC C4B 180.000 5.0 2 +KC2 const_13 CHC C1C NC C4C 180.000 0.0 1 +KC2 const_14 CHC C1C C2C CMC 0.000 0.0 1 +KC2 sp2_sp2_17 ND C1D CHD C4C 0.000 5.0 2 +KC2 const_15 CHD C1D C2D CMD 0.000 0.0 1 +KC2 const_16 CAA C2A C3A CMA 0.000 0.0 1 +KC2 sp2_sp2_18 C1A C2A CAA CBA 180.000 5.0 2 +KC2 const_17 CMB C2B C3B CAB 0.000 0.0 1 +KC2 sp2_sp3_6 C1B C2B CMB H22 150.000 20.0 6 +KC2 const_18 CMC C2C C3C CAC 0.000 0.0 1 +KC2 sp2_sp3_7 C1C C2C CMC H25 150.000 20.0 6 +KC2 const_19 CMD C2D C3D C4D 180.000 0.0 1 +KC2 sp2_sp3_8 C1D C2D CMD H28 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -507,6 +486,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +KC2 plan-18 MG 0.060 +KC2 plan-18 NB 0.060 +KC2 plan-18 C1B 0.060 +KC2 plan-18 C4B 0.060 +KC2 plan-19 MG 0.060 +KC2 plan-19 ND 0.060 +KC2 plan-19 C1D 0.060 +KC2 plan-19 C4D 0.060 +KC2 plan-20 MG 0.060 +KC2 plan-20 NA 0.060 +KC2 plan-20 C1A 0.060 +KC2 plan-20 C4A 0.060 +KC2 plan-21 MG 0.060 +KC2 plan-21 NC 0.060 +KC2 plan-21 C1C 0.060 +KC2 plan-21 C4C 0.060 KC2 plan-1 C1B 0.020 KC2 plan-1 C2B 0.020 KC2 plan-1 C3B 0.020 @@ -632,14 +627,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KC2 acedrg 290 "dictionary generator" -KC2 acedrg_database 12 "data source" -KC2 rdkit 2019.09.1 "Chemoinformatics tool" -KC2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KC2 servalcat 0.4.62 'optimization tool' +KC2 acedrg 311 'dictionary generator' +KC2 'acedrg_database' 12 'data source' +KC2 rdkit 2019.09.1 'Chemoinformatics tool' +KC2 servalcat 0.4.93 'optimization tool' +KC2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KCO.cif b/k/KCO.cif index 9935965b80..8da0871240 100644 --- a/k/KCO.cif +++ b/k/KCO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KCO KCO " Co-substituted beta-Keggin" NON-POLYMER 39 39 . data_comp_KCO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,57 +20,57 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KCO W1 W1 W W 11.00 68.427 60.545 38.709 -KCO W10 W10 W W 11.00 64.020 61.692 37.338 -KCO W12 W12 W W 9.00 63.025 58.562 37.924 -KCO W2 W2 W W 11.00 68.690 58.572 37.098 -KCO W3 W3 W W 11.00 67.817 58.177 39.506 -KCO W4 W4 W W 11.00 66.506 62.202 36.903 -KCO W5 W5 W W 11.00 66.832 59.714 34.858 -KCO W6 W6 W W 11.00 66.249 57.307 35.646 -KCO W7 W7 W W 11.00 65.164 56.821 38.645 -KCO W8 W8 W W 11.00 64.849 58.836 40.240 -KCO W9 W9 W W 11.00 65.660 61.813 39.294 -KCO CO1 CO1 CO CO 7.00 64.057 59.055 35.170 -KCO O1 O1 O O -2 69.637 61.634 39.324 -KCO O10 O10 O O -2 62.626 62.680 37.010 -KCO O12 O12 O O -2 61.048 58.797 37.741 -KCO O13 O13 O O -2 68.825 59.494 40.042 -KCO O14 O14 O O -2 68.081 61.743 37.491 -KCO O15 O15 O O -2 67.285 61.368 39.733 -KCO O16 O16 O O -2 69.684 59.867 37.709 -KCO O17 O17 O O -2 69.072 57.557 38.465 -KCO O18 O18 O O -2 68.375 59.450 35.625 -KCO O19 O19 O O -2 67.838 57.247 36.355 -KCO O2 O2 O O -2 70.129 57.955 36.338 -KCO O20 O20 O O -2 66.837 56.790 39.129 -KCO O21 O21 O O -2 66.538 58.612 40.608 -KCO O22 O22 O O -2 66.702 61.386 35.366 -KCO O23 O23 O O -2 66.387 63.112 38.385 -KCO O24 O24 O O -2 66.957 58.082 34.252 -KCO O25 O25 O O -2 65.514 56.440 36.975 -KCO O26 O26 O O -2 64.714 57.097 40.309 -KCO O27 O27 O O -2 64.950 60.582 40.314 -KCO O28 O28 O O -2 64.958 62.881 36.476 -KCO O29 O29 O O -2 65.392 59.853 33.879 -KCO O3 O3 O O -2 68.516 57.234 40.791 -KCO O30 O30 O O -2 64.751 57.205 34.756 -KCO O31 O31 O O -2 63.472 56.645 38.281 -KCO O32 O32 O O -2 63.143 58.892 39.893 -KCO O33 O33 O O -2 64.119 62.508 38.874 -KCO O34 O34 O O -2 63.730 60.936 35.801 -KCO O35 O35 O O -2 62.931 60.553 38.074 -KCO O37 O37 O OC -1 67.449 59.210 38.148 -KCO O38 O38 O OC -1 65.569 60.999 37.752 -KCO O39 O39 O OC -1 65.854 58.951 36.087 -KCO O4 O4 O O -2 67.238 63.607 36.186 -KCO O40 O40 O OC -1 64.933 58.549 38.523 -KCO O5 O5 O O -2 67.714 60.241 33.454 -KCO O6 O6 O O -2 66.640 55.778 34.913 -KCO O7 O7 O O -2 65.147 55.115 38.985 -KCO O8 O8 O O -2 64.497 58.864 41.943 -KCO O9 O9 O O -2 65.656 62.877 40.670 -KCO SI1 SI1 SI SI 0 65.938 59.432 37.624 +KCO W1 W1 W W 11.00 68.379 60.614 38.747 +KCO W10 W10 W W 11.00 64.039 61.425 37.232 +KCO W12 W12 W W 9.00 63.193 58.478 38.449 +KCO W3 W3 W W 11.00 67.727 58.096 39.506 +KCO W4 W4 W W 11.00 66.624 62.104 36.888 +KCO W9 W9 W W 11.00 65.668 61.609 39.358 +KCO W2 W2 W W 11.00 68.715 58.560 37.018 +KCO W5 W5 W W 11.00 66.995 59.781 34.917 +KCO W6 W6 W W 11.00 66.404 57.261 35.691 +KCO W7 W7 W W 11.00 65.287 56.753 38.484 +KCO W8 W8 W W 11.00 64.906 58.771 40.235 +KCO CO1 CO1 CO CO 7.00 64.164 59.018 35.189 +KCO O1 O1 O O -1 69.587 61.673 39.417 +KCO O10 O10 O O -1 62.628 62.403 36.946 +KCO O12 O12 O O -1 61.399 58.104 37.946 +KCO O13 O13 O O -2 68.736 59.434 39.974 +KCO O14 O14 O O -2 68.235 61.784 37.464 +KCO O15 O15 O O -2 67.292 61.324 39.908 +KCO O16 O16 O O -2 69.602 59.849 37.776 +KCO O17 O17 O O -2 69.035 57.633 38.456 +KCO O18 O18 O O -2 68.582 59.579 35.609 +KCO O19 O19 O O -2 68.000 57.112 36.365 +KCO O2 O2 O O -1 70.196 57.981 36.312 +KCO O20 O20 O O -2 66.935 56.620 39.024 +KCO O21 O21 O O -2 66.579 58.635 40.707 +KCO O22 O22 O O -2 66.731 61.482 35.253 +KCO O23 O23 O O -2 66.387 62.885 38.422 +KCO O24 O24 O O -2 67.138 58.135 34.379 +KCO O25 O25 O O -2 65.513 56.276 36.822 +KCO O26 O26 O O -2 64.897 57.036 40.154 +KCO O27 O27 O O -2 64.733 60.508 40.351 +KCO O28 O28 O O -2 65.021 62.680 36.540 +KCO O29 O29 O O -2 65.563 59.811 33.920 +KCO O3 O3 O O -1 68.421 57.144 40.785 +KCO O30 O30 O O -2 64.908 57.177 34.796 +KCO O31 O31 O O -2 63.561 56.645 38.204 +KCO O32 O32 O O -2 63.145 58.614 40.070 +KCO O33 O33 O O -2 64.141 62.196 38.783 +KCO O34 O34 O O -2 63.774 60.968 35.580 +KCO O35 O35 O O -2 62.919 60.296 37.934 +KCO O37 O37 O OC -1 67.544 59.195 38.154 +KCO O38 O38 O OC -1 65.636 60.945 37.741 +KCO O39 O39 O OC -1 65.989 58.924 36.065 +KCO O4 O4 O O -1 67.278 63.582 36.243 +KCO O40 O40 O OC -1 65.057 58.495 38.504 +KCO O5 O5 O O -1 67.859 60.305 33.501 +KCO O6 O6 O O -1 66.810 55.770 34.891 +KCO O7 O7 O O -1 65.221 55.045 38.811 +KCO O8 O8 O O -1 64.597 58.687 41.945 +KCO O9 O9 O O -1 65.549 62.697 40.711 +KCO SI1 SI1 SI SI 0 66.044 59.394 37.606 loop_ _chem_comp_acedrg.comp_id @@ -127,75 +126,75 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KCO O1 W1 DOUB n 1.74 0.03 1.74 0.03 -KCO O10 W10 DOUB n 1.74 0.03 1.74 0.03 -KCO O12 W12 DOUB n 2.0 0.01 2.0 0.01 -KCO O13 W1 SING n 1.74 0.03 1.74 0.03 -KCO O13 W3 SING n 1.74 0.03 1.74 0.03 -KCO O14 W1 SING n 1.74 0.03 1.74 0.03 -KCO O14 W4 SING n 1.74 0.03 1.74 0.03 -KCO O15 W1 SING n 1.74 0.03 1.74 0.03 -KCO O15 W9 SING n 1.74 0.03 1.74 0.03 -KCO O16 W1 SING n 1.74 0.03 1.74 0.03 -KCO O16 W2 SING n 1.74 0.03 1.74 0.03 -KCO O17 W2 SING n 1.74 0.03 1.74 0.03 -KCO O17 W3 SING n 1.74 0.03 1.74 0.03 -KCO O18 W2 SING n 1.74 0.03 1.74 0.03 -KCO O18 W5 SING n 1.74 0.03 1.74 0.03 -KCO O19 W2 SING n 1.74 0.03 1.74 0.03 -KCO O19 W6 SING n 1.74 0.03 1.74 0.03 -KCO O2 W2 DOUB n 1.74 0.03 1.74 0.03 -KCO O20 W3 SING n 1.74 0.03 1.74 0.03 -KCO O20 W7 SING n 1.74 0.03 1.74 0.03 -KCO O21 W3 SING n 1.74 0.03 1.74 0.03 -KCO O21 W8 SING n 1.74 0.03 1.74 0.03 -KCO O22 W4 SING n 1.74 0.03 1.74 0.03 -KCO O22 W5 SING n 1.74 0.03 1.74 0.03 -KCO O23 W4 SING n 1.74 0.03 1.74 0.03 -KCO O23 W9 SING n 1.74 0.03 1.74 0.03 -KCO O24 W5 SING n 1.74 0.03 1.74 0.03 -KCO O24 W6 SING n 1.74 0.03 1.74 0.03 -KCO O25 W6 SING n 1.74 0.03 1.74 0.03 -KCO O25 W7 SING n 1.74 0.03 1.74 0.03 -KCO O26 W7 SING n 1.74 0.03 1.74 0.03 -KCO O26 W8 SING n 1.74 0.03 1.74 0.03 -KCO O27 W8 SING n 1.74 0.03 1.74 0.03 -KCO O27 W9 SING n 1.74 0.03 1.74 0.03 -KCO O28 W10 SING n 1.74 0.03 1.74 0.03 -KCO O28 W4 SING n 1.74 0.03 1.74 0.03 -KCO O29 W5 SING n 1.74 0.03 1.74 0.03 -KCO O29 CO1 SING n 2.02 0.04 2.02 0.04 -KCO O3 W3 DOUB n 1.74 0.03 1.74 0.03 -KCO O30 W6 SING n 1.74 0.03 1.74 0.03 -KCO O30 CO1 SING n 2.02 0.04 2.02 0.04 -KCO O31 W12 SING n 2.0 0.01 2.0 0.01 -KCO O31 W7 SING n 1.74 0.03 1.74 0.03 -KCO O32 W12 SING n 2.0 0.01 2.0 0.01 -KCO O32 W8 SING n 1.74 0.03 1.74 0.03 -KCO O33 W10 SING n 1.74 0.03 1.74 0.03 -KCO O33 W9 SING n 1.74 0.03 1.74 0.03 -KCO O34 W10 SING n 1.74 0.03 1.74 0.03 -KCO O34 CO1 SING n 2.02 0.04 2.02 0.04 -KCO O35 W10 SING n 1.74 0.03 1.74 0.03 -KCO O35 W12 SING n 2.0 0.01 2.0 0.01 -KCO O37 W1 SING n 1.74 0.03 1.74 0.03 -KCO O37 W2 SING n 1.74 0.03 1.74 0.03 -KCO O37 W3 SING n 1.74 0.03 1.74 0.03 -KCO O38 W10 SING n 1.74 0.03 1.74 0.03 -KCO O38 W4 SING n 1.74 0.03 1.74 0.03 -KCO O38 W9 SING n 1.74 0.03 1.74 0.03 -KCO O39 W5 SING n 1.74 0.03 1.74 0.03 -KCO O39 W6 SING n 1.74 0.03 1.74 0.03 -KCO O39 CO1 SING n 2.04 0.04 2.04 0.04 -KCO O4 W4 DOUB n 1.74 0.03 1.74 0.03 -KCO O40 W12 SING n 2.0 0.01 2.0 0.01 -KCO O40 W7 SING n 1.74 0.03 1.74 0.03 -KCO O40 W8 SING n 1.74 0.03 1.74 0.03 -KCO O5 W5 DOUB n 1.74 0.03 1.74 0.03 -KCO O6 W6 DOUB n 1.74 0.03 1.74 0.03 -KCO O7 W7 DOUB n 1.74 0.03 1.74 0.03 -KCO O8 W8 DOUB n 1.74 0.03 1.74 0.03 -KCO O9 W9 DOUB n 1.74 0.03 1.74 0.03 +KCO O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O10 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O12 W12 SINGLE n 1.9 0.03 1.9 0.03 +KCO O13 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O13 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O14 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O15 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O15 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O16 W1 SINGLE n 1.74 0.03 1.74 0.03 +KCO O16 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O17 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O18 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O18 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O19 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O19 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O2 W2 SINGLE n 1.74 0.03 1.74 0.03 +KCO O20 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O20 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O21 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O21 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O22 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O23 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O23 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O24 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O24 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O25 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O25 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O26 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O26 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O27 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O27 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O28 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O28 W4 SINGLE n 1.74 0.03 1.74 0.03 +KCO O29 W5 SINGLE n 1.74 0.03 1.74 0.03 +KCO O29 CO1 SINGLE n 2.09 0.07 2.09 0.07 +KCO O3 W3 SINGLE n 1.74 0.03 1.74 0.03 +KCO O30 W6 SINGLE n 1.74 0.03 1.74 0.03 +KCO O30 CO1 SINGLE n 2.09 0.07 2.09 0.07 +KCO O31 W12 SINGLE n 1.9 0.03 1.9 0.03 +KCO O31 W7 SINGLE n 1.74 0.03 1.74 0.03 +KCO O32 W12 SINGLE n 1.7 0.06 1.7 0.06 +KCO O32 W8 SINGLE n 1.74 0.03 1.74 0.03 +KCO O33 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O33 W9 SINGLE n 1.74 0.03 1.74 0.03 +KCO O34 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O34 CO1 SINGLE n 2.09 0.07 2.09 0.07 +KCO O35 W10 SINGLE n 1.74 0.03 1.74 0.03 +KCO O35 W12 SINGLE n 1.9 0.03 1.9 0.03 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109.47 5.0 KCO W5 O39 SI1 109.47 5.0 +KCO W6 O25 W7 109.47 5.0 +KCO W6 O30 CO1 109.47 5.0 +KCO W6 O39 CO1 109.47 5.0 KCO W6 O39 SI1 109.47 5.0 +KCO W7 O26 W8 109.47 5.0 +KCO W7 O40 W8 109.47 5.0 KCO W7 O40 SI1 109.47 5.0 KCO W8 O40 SI1 109.47 5.0 KCO CO1 O39 SI1 109.47 5.0 @@ -226,162 +260,172 @@ KCO O37 SI1 O40 109.410 3.00 KCO O38 SI1 O39 109.410 3.00 KCO O38 SI1 O40 109.410 3.00 KCO O39 SI1 O40 109.410 3.00 -KCO O29 CO1 O30 88.821 5.928 -KCO O29 CO1 O34 88.821 5.928 -KCO O29 CO1 O39 96.905 9.536 -KCO O30 CO1 O34 162.367 9.857 -KCO O30 CO1 O39 96.905 9.536 -KCO O34 CO1 O39 96.905 9.536 -KCO O14 W1 O16 89.679 6.998 -KCO O14 W1 O15 89.679 6.998 -KCO O14 W1 O37 89.679 6.998 -KCO O14 W1 O1 89.679 6.998 -KCO O14 W1 O13 168.941 8.321 -KCO O16 W1 O15 168.941 8.321 -KCO O16 W1 O37 89.679 6.998 -KCO O16 W1 O1 89.679 6.998 -KCO O16 W1 O13 89.679 6.998 -KCO O15 W1 O37 89.679 6.998 -KCO O15 W1 O1 89.679 6.998 -KCO O15 W1 O13 89.679 6.998 -KCO O37 W1 O1 168.317 7.426 -KCO O37 W1 O13 89.679 6.998 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5.64 +KCO O29 CO1 O39 90.01 5.64 +KCO O30 CO1 O34 180.0 7.94 +KCO O30 CO1 O39 90.01 5.64 +KCO O34 CO1 O39 90.01 5.64 +KCO O14 W1 O16 89.68 7.0 +KCO O14 W1 O15 89.68 7.0 +KCO O14 W1 O37 89.68 7.0 +KCO O14 W1 O1 89.68 7.0 +KCO O14 W1 O13 168.94 8.32 +KCO O16 W1 O15 168.94 8.32 +KCO O16 W1 O37 89.68 7.0 +KCO O16 W1 O1 89.68 7.0 +KCO O16 W1 O13 89.68 7.0 +KCO O15 W1 O37 89.68 7.0 +KCO O15 W1 O1 89.68 7.0 +KCO O15 W1 O13 89.68 7.0 +KCO O37 W1 O1 168.32 7.43 +KCO O37 W1 O13 89.68 7.0 +KCO O1 W1 O13 89.68 7.0 +KCO O34 W10 O10 89.68 7.0 +KCO O34 W10 O28 89.68 7.0 +KCO O34 W10 O35 89.68 7.0 +KCO O34 W10 O38 89.68 7.0 +KCO O34 W10 O33 168.94 8.32 +KCO O10 W10 O28 89.68 7.0 +KCO O10 W10 O35 89.68 7.0 +KCO O10 W10 O38 168.94 8.32 +KCO O10 W10 O33 89.68 7.0 +KCO O28 W10 O35 168.32 7.43 +KCO O28 W10 O38 89.68 7.0 +KCO O28 W10 O33 89.68 7.0 +KCO O35 W10 O38 89.68 7.0 +KCO O35 W10 O33 89.68 7.0 +KCO O38 W10 O33 89.68 7.0 +KCO O31 W12 O12 87.25 2.86 +KCO O31 W12 O32 102.46 2.86 +KCO O31 W12 O35 154.81 5.33 +KCO O31 W12 O40 87.25 2.86 +KCO O12 W12 O32 102.46 2.86 +KCO O12 W12 O35 87.25 2.86 +KCO O12 W12 O40 154.81 5.33 +KCO O32 W12 O35 102.46 2.86 +KCO O32 W12 O40 102.46 2.86 +KCO O35 W12 O40 87.25 2.86 +KCO O19 W2 O16 168.94 8.32 +KCO O19 W2 O18 89.68 7.0 +KCO O19 W2 O2 89.68 7.0 +KCO O19 W2 O17 89.68 7.0 +KCO O19 W2 O37 89.68 7.0 +KCO O16 W2 O18 89.68 7.0 +KCO O16 W2 O2 89.68 7.0 +KCO O16 W2 O17 89.68 7.0 +KCO O16 W2 O37 89.68 7.0 +KCO O18 W2 O2 89.68 7.0 +KCO O18 W2 O17 168.94 8.32 +KCO O18 W2 O37 89.68 7.0 +KCO O2 W2 O17 89.68 7.0 +KCO O2 W2 O37 168.32 7.43 +KCO O17 W2 O37 89.68 7.0 +KCO O20 W3 O17 89.68 7.0 +KCO O20 W3 O3 89.68 7.0 +KCO O20 W3 O21 89.68 7.0 +KCO O20 W3 O37 89.68 7.0 +KCO O20 W3 O13 168.94 8.32 +KCO O17 W3 O3 89.68 7.0 +KCO O17 W3 O21 168.94 8.32 +KCO O17 W3 O37 89.68 7.0 +KCO O17 W3 O13 89.68 7.0 +KCO O3 W3 O21 89.68 7.0 +KCO O3 W3 O37 168.32 7.43 +KCO O3 W3 O13 89.68 7.0 +KCO O21 W3 O37 89.68 7.0 +KCO O21 W3 O13 89.68 7.0 +KCO O37 W3 O13 89.68 7.0 +KCO O14 W4 O22 89.68 7.0 +KCO O14 W4 O28 168.94 8.32 +KCO O14 W4 O4 89.68 7.0 +KCO O14 W4 O38 89.68 7.0 +KCO O14 W4 O23 89.68 7.0 +KCO O22 W4 O28 89.68 7.0 +KCO O22 W4 O4 89.68 7.0 +KCO O22 W4 O38 89.68 7.0 +KCO O22 W4 O23 168.94 8.32 +KCO O28 W4 O4 89.68 7.0 +KCO O28 W4 O38 89.68 7.0 +KCO O28 W4 O23 89.68 7.0 +KCO O4 W4 O38 168.32 7.43 +KCO O4 W4 O23 89.68 7.0 +KCO O38 W4 O23 89.68 7.0 +KCO O22 W5 O24 168.94 8.32 +KCO O22 W5 O29 89.68 7.0 +KCO O22 W5 O39 89.68 7.0 +KCO O22 W5 O5 89.68 7.0 +KCO O22 W5 O18 89.68 7.0 +KCO O24 W5 O29 89.68 7.0 +KCO O24 W5 O39 89.68 7.0 +KCO O24 W5 O5 89.68 7.0 +KCO O24 W5 O18 89.68 7.0 +KCO O29 W5 O39 89.68 7.0 +KCO O29 W5 O5 89.68 7.0 +KCO O29 W5 O18 168.94 8.32 +KCO O39 W5 O5 168.32 7.43 +KCO O39 W5 O18 89.68 7.0 +KCO O5 W5 O18 89.68 7.0 +KCO O19 W6 O25 89.68 7.0 +KCO O19 W6 O6 89.68 7.0 +KCO O19 W6 O24 89.68 7.0 +KCO O19 W6 O30 168.94 8.32 +KCO O19 W6 O39 89.68 7.0 +KCO O25 W6 O6 89.68 7.0 +KCO O25 W6 O24 168.94 8.32 +KCO O25 W6 O30 89.68 7.0 +KCO O25 W6 O39 89.68 7.0 +KCO O6 W6 O24 89.68 7.0 +KCO O6 W6 O30 89.68 7.0 +KCO O6 W6 O39 168.32 7.43 +KCO O24 W6 O30 89.68 7.0 +KCO O24 W6 O39 89.68 7.0 +KCO O30 W6 O39 89.68 7.0 +KCO O25 W7 O20 89.68 7.0 +KCO O25 W7 O26 168.94 8.32 +KCO O25 W7 O31 89.68 7.0 +KCO O25 W7 O7 89.68 7.0 +KCO O25 W7 O40 89.68 7.0 +KCO O20 W7 O26 89.68 7.0 +KCO O20 W7 O31 168.94 8.32 +KCO O20 W7 O7 89.68 7.0 +KCO O20 W7 O40 89.68 7.0 +KCO O26 W7 O31 89.68 7.0 +KCO O26 W7 O7 89.68 7.0 +KCO O26 W7 O40 89.68 7.0 +KCO O31 W7 O7 89.68 7.0 +KCO O31 W7 O40 89.68 7.0 +KCO O7 W7 O40 168.32 7.43 +KCO O26 W8 O32 89.68 7.0 +KCO O26 W8 O21 89.68 7.0 +KCO O26 W8 O27 168.94 8.32 +KCO O26 W8 O40 89.68 7.0 +KCO O26 W8 O8 89.68 7.0 +KCO O32 W8 O21 168.94 8.32 +KCO O32 W8 O27 89.68 7.0 +KCO O32 W8 O40 89.68 7.0 +KCO O32 W8 O8 89.68 7.0 +KCO O21 W8 O27 89.68 7.0 +KCO O21 W8 O40 89.68 7.0 +KCO O21 W8 O8 89.68 7.0 +KCO O27 W8 O40 89.68 7.0 +KCO O27 W8 O8 89.68 7.0 +KCO O40 W8 O8 168.32 7.43 +KCO O15 W9 O27 89.68 7.0 +KCO O15 W9 O38 89.68 7.0 +KCO O15 W9 O23 89.68 7.0 +KCO O15 W9 O33 168.94 8.32 +KCO O15 W9 O9 89.68 7.0 +KCO O27 W9 O38 89.68 7.0 +KCO O27 W9 O23 168.94 8.32 +KCO O27 W9 O33 89.68 7.0 +KCO O27 W9 O9 89.68 7.0 +KCO O38 W9 O23 89.68 7.0 +KCO O38 W9 O33 89.68 7.0 +KCO O38 W9 O9 168.32 7.43 +KCO O23 W9 O33 89.68 7.0 +KCO O23 W9 O9 89.68 7.0 +KCO O33 W9 O9 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -398,14 +442,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KCO acedrg 289 "dictionary generator" -KCO acedrg_database 12 "data source" -KCO rdkit 2019.09.1 "Chemoinformatics tool" -KCO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KCO servalcat 0.4.62 'optimization tool' +KCO acedrg 311 'dictionary generator' +KCO 'acedrg_database' 12 'data source' +KCO rdkit 2019.09.1 'Chemoinformatics tool' +KCO servalcat 0.4.93 'optimization tool' +KCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KEG.cif b/k/KEG.cif index e0b0c1da3f..e8c5d8bde2 100644 --- a/k/KEG.cif +++ b/k/KEG.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KEG KEG 12-TUNGSTOPHOSPHATE NON-POLYMER 41 41 . data_comp_KEG - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,59 +20,59 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KEG W1 W1 W W 10.00 22.429 67.846 17.481 -KEG W2 W2 W W 11.00 21.646 70.443 11.879 -KEG W3 W3 W W 11.00 23.494 70.004 16.890 -KEG W4 W4 W W 11.00 22.845 71.624 13.721 -KEG W5 W5 W W 10.00 19.951 66.334 15.260 -KEG W6 W6 W W 11.00 19.687 67.187 12.835 -KEG W7 W7 W W 11.00 21.048 70.016 17.321 -KEG W8 W8 W W 11.00 20.486 71.579 14.056 -KEG W9 W9 W W 10.00 23.740 66.280 14.479 -KEG W10 W10 W W 11.00 23.291 67.306 12.174 -KEG W11 W11 W W 11.00 18.674 68.541 14.596 -KEG W12 W12 W W 11.00 24.872 68.322 13.957 -KEG P1 P1 P P 0 21.812 68.766 14.536 -KEG O1 O1 O O -2 23.301 66.595 19.176 -KEG O2 O2 O O -2 20.616 70.977 9.916 -KEG O5 O5 O O -2 25.244 71.028 17.932 -KEG O6 O6 O O -2 24.051 73.301 14.687 -KEG O7 O7 O O -2 19.561 64.230 14.473 -KEG O8 O8 O O -2 18.807 66.321 10.918 -KEG O9 O9 O O -2 19.797 70.997 18.956 -KEG O10 O10 O O -2 19.209 73.399 13.549 -KEG O11 O11 O O -2 24.389 64.447 15.669 -KEG O12 O12 O O -2 23.996 66.380 10.213 -KEG O13 O13 O O -2 16.906 69.520 15.652 -KEG O14 O14 O O -2 26.688 69.428 14.780 -KEG O17 O17 O O 0 21.948 67.433 15.291 -KEG O18 O18 O OP -1 21.548 68.487 13.047 -KEG O19 O19 O OP -1 20.639 69.570 15.123 -KEG O21 O21 O OP -1 23.112 69.575 14.684 -KEG O23 O23 O O -2 20.856 66.201 17.349 -KEG O24 O24 O O -2 19.729 69.212 11.788 -KEG O25 O25 O O -2 24.314 68.619 18.505 -KEG O26 O26 O O -2 23.015 72.232 11.530 -KEG O27 O27 O O -2 23.491 65.975 16.725 -KEG O28 O28 O O -2 22.820 68.928 10.643 -KEG O29 O29 O O -2 20.734 68.402 18.901 -KEG O30 O30 O O -2 20.240 72.238 11.887 -KEG O31 O31 O O -2 23.807 71.960 15.761 -KEG O32 O32 O O -2 18.943 65.165 13.582 -KEG O33 O33 O O -2 22.464 71.597 18.155 -KEG O34 O34 O O -2 21.470 73.144 12.723 -KEG O35 O35 O O -2 21.843 65.102 14.942 -KEG O36 O36 O O -2 21.364 66.214 11.635 -KEG O37 O37 O O -2 25.441 69.536 15.801 -KEG O38 O38 O O -2 24.861 70.601 14.016 -KEG O39 O39 O O -2 17.787 66.441 14.550 -KEG O40 O40 O O -2 17.428 67.358 13.096 -KEG O41 O41 O O -2 20.444 71.965 16.303 -KEG O42 O42 O O -2 24.620 65.488 12.531 -KEG O43 O43 O O -2 18.934 69.476 16.659 -KEG O44 O44 O O -2 18.379 70.797 14.441 -KEG O45 O45 O O -2 25.731 66.293 13.369 -KEG O46 O46 O O -2 25.513 67.706 11.857 +KEG W1 W1 W W 10.00 22.226 67.412 17.022 +KEG W2 W2 W W 11.00 21.456 69.802 11.963 +KEG W3 W3 W W 11.00 23.650 69.914 16.335 +KEG W4 W4 W W 11.00 23.285 71.052 13.929 +KEG W5 W5 W W 10.00 20.567 66.277 15.238 +KEG W6 W6 W W 11.00 20.160 67.532 12.587 +KEG W7 W7 W W 11.00 20.726 69.955 16.801 +KEG W8 W8 W W 11.00 20.360 71.092 14.393 +KEG W9 W9 W W 10.00 23.220 66.241 14.818 +KEG W10 W10 W W 11.00 22.813 67.493 12.164 +KEG W11 W11 W W 11.00 19.066 68.822 15.019 +KEG W12 W12 W W 11.00 24.644 68.744 14.129 +KEG P1 P1 P P 0 21.848 68.696 14.532 +KEG O1 O1 O O -1 22.482 66.944 18.678 +KEG O2 O2 O O -1 21.244 70.789 10.546 +KEG O5 O5 O O -1 24.538 70.556 17.687 +KEG O6 O6 O O -1 23.882 72.592 13.382 +KEG O7 O7 O O -1 19.514 64.915 15.487 +KEG O8 O8 O O -1 18.926 66.726 11.662 +KEG O9 O9 O O -1 20.320 70.615 18.359 +KEG O10 O10 O O -1 19.664 72.649 14.051 +KEG O11 O11 O O -1 24.262 64.850 14.733 +KEG O12 O12 O O -1 23.675 66.656 10.906 +KEG O13 O13 O O -1 17.349 68.585 15.169 +KEG O14 O14 O O -1 26.316 68.460 13.739 +KEG O17 O17 O O 0 21.950 67.353 15.291 +KEG O18 O18 O OP -1 21.605 68.420 13.032 +KEG O19 O19 O OP -1 20.672 69.520 15.103 +KEG O21 O21 O OP -1 23.164 69.485 14.706 +KEG O23 O23 O O -2 20.978 66.208 16.924 +KEG O24 O24 O O -2 20.138 68.813 11.416 +KEG O25 O25 O O -2 23.598 68.448 17.264 +KEG O26 O26 O O -2 22.838 70.809 12.268 +KEG O27 O27 O O -2 23.345 66.172 16.548 +KEG O28 O28 O O -2 22.504 68.776 11.035 +KEG O29 O29 O O -2 21.023 68.482 17.673 +KEG O30 O30 O O -2 20.263 70.845 12.676 +KEG O31 O31 O O -2 23.938 71.408 15.498 +KEG O32 O32 O O -2 20.154 66.094 13.561 +KEG O33 O33 O O -2 22.279 70.689 17.068 +KEG O34 O34 O O -2 21.873 71.946 14.409 +KEG O35 O35 O O -2 21.868 65.160 14.965 +KEG O36 O36 O O -2 21.349 66.757 11.587 +KEG O37 O37 O O -2 25.154 69.351 15.674 +KEG O38 O38 O O -2 24.830 70.366 13.536 +KEG O39 O39 O O -2 19.190 67.229 15.702 +KEG O40 O40 O O -2 18.832 68.336 13.367 +KEG O41 O41 O O -2 20.235 71.459 16.086 +KEG O42 O42 O O -2 23.085 66.053 13.096 +KEG O43 O43 O O -2 19.076 69.439 16.642 +KEG O44 O44 O O -2 18.751 70.448 14.499 +KEG O45 O45 O O -2 24.698 67.155 14.828 +KEG O46 O46 O O -2 24.339 68.257 12.489 loop_ _chem_comp_tree.comp_id @@ -215,78 +214,78 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KEG W1 O1 DOUB n 2.28 0.2 2.28 0.2 -KEG W1 O17 SING n 2.28 0.2 2.28 0.2 -KEG W1 O23 SING n 2.28 0.2 2.28 0.2 -KEG W1 O25 SING n 2.28 0.2 2.28 0.2 -KEG W1 O27 SING n 2.28 0.2 2.28 0.2 -KEG W1 O29 SING n 2.28 0.2 2.28 0.2 -KEG W2 O2 DOUB n 2.28 0.2 2.28 0.2 -KEG W2 O18 SING n 2.28 0.2 2.28 0.2 -KEG W2 O24 SING n 2.28 0.2 2.28 0.2 -KEG W2 O26 SING n 2.28 0.2 2.28 0.2 -KEG W2 O28 SING n 2.28 0.2 2.28 0.2 -KEG W2 O30 SING n 2.28 0.2 2.28 0.2 -KEG W3 O5 DOUB n 2.28 0.2 2.28 0.2 -KEG W3 O21 SING n 2.28 0.2 2.28 0.2 -KEG W3 O25 SING n 2.28 0.2 2.28 0.2 -KEG W3 O31 SING n 2.28 0.2 2.28 0.2 -KEG W3 O33 SING n 2.28 0.2 2.28 0.2 -KEG W3 O37 SING n 2.28 0.2 2.28 0.2 -KEG W4 O6 DOUB n 2.28 0.2 2.28 0.2 -KEG W4 O21 SING n 2.28 0.2 2.28 0.2 -KEG W4 O26 SING n 2.28 0.2 2.28 0.2 -KEG W4 O31 SING n 2.28 0.2 2.28 0.2 -KEG W4 O34 SING n 2.28 0.2 2.28 0.2 -KEG W4 O38 SING n 2.28 0.2 2.28 0.2 -KEG W5 O7 DOUB n 2.28 0.2 2.28 0.2 -KEG W5 O17 SING n 2.28 0.2 2.28 0.2 -KEG W5 O23 SING n 2.28 0.2 2.28 0.2 -KEG W5 O32 SING n 2.28 0.2 2.28 0.2 -KEG W5 O35 SING n 2.28 0.2 2.28 0.2 -KEG W5 O39 SING n 2.28 0.2 2.28 0.2 -KEG W6 O8 DOUB n 2.28 0.2 2.28 0.2 -KEG W6 O18 SING n 2.28 0.2 2.28 0.2 -KEG W6 O24 SING n 2.28 0.2 2.28 0.2 -KEG W6 O32 SING n 2.28 0.2 2.28 0.2 -KEG W6 O36 SING n 2.28 0.2 2.28 0.2 -KEG W6 O40 SING n 2.28 0.2 2.28 0.2 -KEG W7 O9 DOUB n 2.28 0.2 2.28 0.2 -KEG W7 O19 SING n 2.28 0.2 2.28 0.2 -KEG W7 O29 SING n 2.28 0.2 2.28 0.2 -KEG W7 O33 SING n 2.28 0.2 2.28 0.2 -KEG W7 O41 SING n 2.28 0.2 2.28 0.2 -KEG W7 O43 SING n 2.28 0.2 2.28 0.2 -KEG W8 O10 DOUB n 2.28 0.2 2.28 0.2 -KEG W8 O19 SING n 2.28 0.2 2.28 0.2 -KEG W8 O30 SING n 2.28 0.2 2.28 0.2 -KEG W8 O34 SING n 2.28 0.2 2.28 0.2 -KEG W8 O41 SING n 2.28 0.2 2.28 0.2 -KEG W8 O44 SING n 2.28 0.2 2.28 0.2 -KEG W9 O11 DOUB n 2.28 0.2 2.28 0.2 -KEG W9 O17 SING n 2.28 0.2 2.28 0.2 -KEG W9 O27 SING n 2.28 0.2 2.28 0.2 -KEG W9 O35 SING n 2.28 0.2 2.28 0.2 -KEG W9 O42 SING n 2.28 0.2 2.28 0.2 -KEG W9 O45 SING n 2.28 0.2 2.28 0.2 -KEG W10 O12 DOUB n 2.28 0.2 2.28 0.2 -KEG W10 O18 SING n 2.28 0.2 2.28 0.2 -KEG W10 O28 SING n 2.28 0.2 2.28 0.2 -KEG W10 O36 SING n 2.28 0.2 2.28 0.2 -KEG W10 O42 SING n 2.28 0.2 2.28 0.2 -KEG W10 O46 SING n 2.28 0.2 2.28 0.2 -KEG W11 O13 DOUB n 2.28 0.2 2.28 0.2 -KEG W11 O19 SING n 2.28 0.2 2.28 0.2 -KEG W11 O39 SING n 2.28 0.2 2.28 0.2 -KEG W11 O40 SING n 2.28 0.2 2.28 0.2 -KEG W11 O43 SING n 2.28 0.2 2.28 0.2 -KEG W11 O44 SING n 2.28 0.2 2.28 0.2 -KEG W12 O14 DOUB n 2.28 0.2 2.28 0.2 -KEG W12 O21 SING n 2.28 0.2 2.28 0.2 -KEG W12 O37 SING n 2.28 0.2 2.28 0.2 -KEG W12 O38 SING n 2.28 0.2 2.28 0.2 -KEG W12 O45 SING n 2.28 0.2 2.28 0.2 -KEG W12 O46 SING n 2.28 0.2 2.28 0.2 +KEG W1 O1 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O17 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O23 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O25 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O27 SINGLE n 1.74 0.03 1.74 0.03 +KEG W1 O29 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O2 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O18 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O24 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O26 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O28 SINGLE n 1.74 0.03 1.74 0.03 +KEG W2 O30 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O5 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O21 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O25 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O31 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O33 SINGLE n 1.74 0.03 1.74 0.03 +KEG W3 O37 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O6 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O21 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O26 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O31 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O34 SINGLE n 1.74 0.03 1.74 0.03 +KEG W4 O38 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O7 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O17 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O23 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O32 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O35 SINGLE n 1.74 0.03 1.74 0.03 +KEG W5 O39 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O8 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O18 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O24 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O32 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O36 SINGLE n 1.74 0.03 1.74 0.03 +KEG W6 O40 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O9 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O19 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O29 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O33 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O41 SINGLE n 1.74 0.03 1.74 0.03 +KEG W7 O43 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O10 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O19 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O30 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O34 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O41 SINGLE n 1.74 0.03 1.74 0.03 +KEG W8 O44 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O11 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O17 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O27 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O35 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O42 SINGLE n 1.74 0.03 1.74 0.03 +KEG W9 O45 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O12 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O18 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O28 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O36 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O42 SINGLE n 1.74 0.03 1.74 0.03 +KEG W10 O46 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O13 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O19 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O39 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O40 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O43 SINGLE n 1.74 0.03 1.74 0.03 +KEG W11 O44 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O14 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O21 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O37 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O38 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O45 SINGLE n 1.74 0.03 1.74 0.03 +KEG W12 O46 SINGLE n 1.74 0.03 1.74 0.03 KEG P1 O17 DOUBLE n 1.538 0.0200 1.538 0.0200 KEG P1 O18 SINGLE n 1.538 0.0200 1.538 0.0200 KEG P1 O19 SINGLE n 1.538 0.0200 1.538 0.0200 @@ -299,16 +298,52 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +KEG W1 O17 W5 109.47 5.0 +KEG W1 O17 W9 109.47 5.0 KEG W1 O17 P1 109.47 5.0 +KEG W1 O23 W5 109.47 5.0 +KEG W1 O25 W3 109.47 5.0 +KEG W1 O27 W9 109.47 5.0 +KEG W1 O29 W7 109.47 5.0 +KEG W2 O18 W6 109.47 5.0 +KEG W2 O18 W10 109.47 5.0 KEG W2 O18 P1 109.47 5.0 +KEG W2 O24 W6 109.47 5.0 +KEG W2 O26 W4 109.47 5.0 +KEG W2 O28 W10 109.47 5.0 +KEG W2 O30 W8 109.47 5.0 +KEG W3 O21 W4 109.47 5.0 +KEG W3 O21 W12 109.47 5.0 KEG W3 O21 P1 109.47 5.0 +KEG W3 O31 W4 109.47 5.0 +KEG W3 O33 W7 109.47 5.0 +KEG W3 O37 W12 109.47 5.0 +KEG W4 O21 W12 109.47 5.0 KEG W4 O21 P1 109.47 5.0 +KEG W4 O34 W8 109.47 5.0 +KEG W4 O38 W12 109.47 5.0 +KEG W5 O17 W9 109.47 5.0 KEG W5 O17 P1 109.47 5.0 +KEG W5 O32 W6 109.47 5.0 +KEG W5 O35 W9 109.47 5.0 +KEG W5 O39 W11 109.47 5.0 +KEG W6 O18 W10 109.47 5.0 KEG W6 O18 P1 109.47 5.0 +KEG W6 O36 W10 109.47 5.0 +KEG W6 O40 W11 109.47 5.0 +KEG W7 O19 W8 109.47 5.0 +KEG W7 O19 W11 109.47 5.0 KEG W7 O19 P1 109.47 5.0 +KEG W7 O41 W8 109.47 5.0 +KEG W7 O43 W11 109.47 5.0 +KEG W8 O19 W11 109.47 5.0 KEG W8 O19 P1 109.47 5.0 +KEG W8 O44 W11 109.47 5.0 KEG W9 O17 P1 109.47 5.0 +KEG W9 O42 W10 109.47 5.0 +KEG W9 O45 W12 109.47 5.0 KEG W10 O18 P1 109.47 5.0 +KEG W10 O46 W12 109.47 5.0 KEG W11 O19 P1 109.47 5.0 KEG W12 O21 P1 109.47 5.0 KEG O17 P1 O18 109.433 3.00 @@ -317,6 +352,186 @@ KEG O17 P1 O21 109.433 3.00 KEG O18 P1 O19 109.433 3.00 KEG O18 P1 O21 109.433 3.00 KEG O19 P1 O21 109.433 3.00 +KEG O1 W1 O17 168.94 8.32 +KEG O1 W1 O23 89.68 7.0 +KEG O1 W1 O25 89.68 7.0 +KEG O1 W1 O27 89.68 7.0 +KEG O1 W1 O29 89.68 7.0 +KEG O17 W1 O23 89.68 7.0 +KEG O17 W1 O25 89.68 7.0 +KEG O17 W1 O27 89.68 7.0 +KEG O17 W1 O29 89.68 7.0 +KEG O23 W1 O25 168.94 8.32 +KEG O23 W1 O27 89.68 7.0 +KEG O23 W1 O29 89.68 7.0 +KEG O25 W1 O27 89.68 7.0 +KEG O25 W1 O29 89.68 7.0 +KEG O27 W1 O29 168.32 7.43 +KEG O12 W10 O18 168.94 8.32 +KEG O12 W10 O28 89.68 7.0 +KEG O12 W10 O36 89.68 7.0 +KEG O12 W10 O42 89.68 7.0 +KEG O12 W10 O46 89.68 7.0 +KEG O18 W10 O28 89.68 7.0 +KEG O18 W10 O36 89.68 7.0 +KEG O18 W10 O42 89.68 7.0 +KEG O18 W10 O46 89.68 7.0 +KEG O28 W10 O36 89.68 7.0 +KEG O28 W10 O42 168.94 8.32 +KEG O28 W10 O46 89.68 7.0 +KEG O36 W10 O42 89.68 7.0 +KEG O36 W10 O46 168.32 7.43 +KEG O42 W10 O46 89.68 7.0 +KEG O13 W11 O19 168.94 8.32 +KEG O13 W11 O39 89.68 7.0 +KEG O13 W11 O40 89.68 7.0 +KEG O13 W11 O43 89.68 7.0 +KEG O13 W11 O44 89.68 7.0 +KEG O19 W11 O39 89.68 7.0 +KEG O19 W11 O40 89.68 7.0 +KEG O19 W11 O43 89.68 7.0 +KEG O19 W11 O44 89.68 7.0 +KEG O39 W11 O40 89.68 7.0 +KEG O39 W11 O43 89.68 7.0 +KEG O39 W11 O44 168.94 8.32 +KEG O40 W11 O43 168.32 7.43 +KEG O40 W11 O44 89.68 7.0 +KEG O43 W11 O44 89.68 7.0 +KEG O14 W12 O21 168.94 8.32 +KEG O14 W12 O37 89.68 7.0 +KEG O14 W12 O38 89.68 7.0 +KEG O14 W12 O45 89.68 7.0 +KEG O14 W12 O46 89.68 7.0 +KEG O21 W12 O37 89.68 7.0 +KEG O21 W12 O38 89.68 7.0 +KEG O21 W12 O45 89.68 7.0 +KEG O21 W12 O46 89.68 7.0 +KEG O37 W12 O38 89.68 7.0 +KEG O37 W12 O45 89.68 7.0 +KEG O37 W12 O46 168.94 8.32 +KEG O38 W12 O45 168.32 7.43 +KEG O38 W12 O46 89.68 7.0 +KEG O45 W12 O46 89.68 7.0 +KEG O2 W2 O18 168.94 8.32 +KEG O2 W2 O24 89.68 7.0 +KEG O2 W2 O26 89.68 7.0 +KEG O2 W2 O28 89.68 7.0 +KEG O2 W2 O30 89.68 7.0 +KEG O18 W2 O24 89.68 7.0 +KEG O18 W2 O26 89.68 7.0 +KEG O18 W2 O28 89.68 7.0 +KEG O18 W2 O30 89.68 7.0 +KEG O24 W2 O26 168.94 8.32 +KEG O24 W2 O28 89.68 7.0 +KEG O24 W2 O30 89.68 7.0 +KEG O26 W2 O28 89.68 7.0 +KEG O26 W2 O30 89.68 7.0 +KEG O28 W2 O30 168.32 7.43 +KEG O5 W3 O21 168.94 8.32 +KEG O5 W3 O25 89.68 7.0 +KEG O5 W3 O31 89.68 7.0 +KEG O5 W3 O33 89.68 7.0 +KEG O5 W3 O37 89.68 7.0 +KEG O21 W3 O25 89.68 7.0 +KEG O21 W3 O31 89.68 7.0 +KEG O21 W3 O33 89.68 7.0 +KEG O21 W3 O37 89.68 7.0 +KEG O25 W3 O31 168.94 8.32 +KEG O25 W3 O33 89.68 7.0 +KEG O25 W3 O37 89.68 7.0 +KEG O31 W3 O33 89.68 7.0 +KEG O31 W3 O37 89.68 7.0 +KEG O33 W3 O37 168.32 7.43 +KEG O6 W4 O21 168.94 8.32 +KEG O6 W4 O26 89.68 7.0 +KEG O6 W4 O31 89.68 7.0 +KEG O6 W4 O34 89.68 7.0 +KEG O6 W4 O38 89.68 7.0 +KEG O21 W4 O26 89.68 7.0 +KEG O21 W4 O31 89.68 7.0 +KEG O21 W4 O34 89.68 7.0 +KEG O21 W4 O38 89.68 7.0 +KEG O26 W4 O31 168.94 8.32 +KEG O26 W4 O34 89.68 7.0 +KEG O26 W4 O38 89.68 7.0 +KEG O31 W4 O34 89.68 7.0 +KEG O31 W4 O38 89.68 7.0 +KEG O34 W4 O38 168.32 7.43 +KEG O7 W5 O17 168.94 8.32 +KEG O7 W5 O23 89.68 7.0 +KEG O7 W5 O32 89.68 7.0 +KEG O7 W5 O35 89.68 7.0 +KEG O7 W5 O39 89.68 7.0 +KEG O17 W5 O23 89.68 7.0 +KEG O17 W5 O32 89.68 7.0 +KEG O17 W5 O35 89.68 7.0 +KEG O17 W5 O39 89.68 7.0 +KEG O23 W5 O32 168.94 8.32 +KEG O23 W5 O35 89.68 7.0 +KEG O23 W5 O39 89.68 7.0 +KEG O32 W5 O35 89.68 7.0 +KEG O32 W5 O39 89.68 7.0 +KEG O35 W5 O39 168.32 7.43 +KEG O8 W6 O18 168.94 8.32 +KEG O8 W6 O24 89.68 7.0 +KEG O8 W6 O32 89.68 7.0 +KEG O8 W6 O36 89.68 7.0 +KEG O8 W6 O40 89.68 7.0 +KEG O18 W6 O24 89.68 7.0 +KEG O18 W6 O32 89.68 7.0 +KEG O18 W6 O36 89.68 7.0 +KEG O18 W6 O40 89.68 7.0 +KEG O24 W6 O32 168.94 8.32 +KEG O24 W6 O36 89.68 7.0 +KEG O24 W6 O40 89.68 7.0 +KEG O32 W6 O36 89.68 7.0 +KEG O32 W6 O40 89.68 7.0 +KEG O36 W6 O40 168.32 7.43 +KEG O9 W7 O19 168.94 8.32 +KEG O9 W7 O29 89.68 7.0 +KEG O9 W7 O33 89.68 7.0 +KEG O9 W7 O41 89.68 7.0 +KEG O9 W7 O43 89.68 7.0 +KEG O19 W7 O29 89.68 7.0 +KEG O19 W7 O33 89.68 7.0 +KEG O19 W7 O41 89.68 7.0 +KEG O19 W7 O43 89.68 7.0 +KEG O29 W7 O33 89.68 7.0 +KEG O29 W7 O41 168.94 8.32 +KEG O29 W7 O43 89.68 7.0 +KEG O33 W7 O41 89.68 7.0 +KEG O33 W7 O43 168.32 7.43 +KEG O41 W7 O43 89.68 7.0 +KEG O10 W8 O19 168.94 8.32 +KEG O10 W8 O30 89.68 7.0 +KEG O10 W8 O34 89.68 7.0 +KEG O10 W8 O41 89.68 7.0 +KEG O10 W8 O44 89.68 7.0 +KEG O19 W8 O30 89.68 7.0 +KEG O19 W8 O34 89.68 7.0 +KEG O19 W8 O41 89.68 7.0 +KEG O19 W8 O44 89.68 7.0 +KEG O30 W8 O34 89.68 7.0 +KEG O30 W8 O41 168.94 8.32 +KEG O30 W8 O44 89.68 7.0 +KEG O34 W8 O41 89.68 7.0 +KEG O34 W8 O44 168.32 7.43 +KEG O41 W8 O44 89.68 7.0 +KEG O11 W9 O17 168.94 8.32 +KEG O11 W9 O27 89.68 7.0 +KEG O11 W9 O35 89.68 7.0 +KEG O11 W9 O42 89.68 7.0 +KEG O11 W9 O45 89.68 7.0 +KEG O17 W9 O27 89.68 7.0 +KEG O17 W9 O35 89.68 7.0 +KEG O17 W9 O42 89.68 7.0 +KEG O17 W9 O45 89.68 7.0 +KEG O27 W9 O35 89.68 7.0 +KEG O27 W9 O42 168.94 8.32 +KEG O27 W9 O45 89.68 7.0 +KEG O35 W9 O42 89.68 7.0 +KEG O35 W9 O45 168.32 7.43 +KEG O42 W9 O45 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -333,14 +548,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KEG acedrg 290 "dictionary generator" -KEG acedrg_database 12 "data source" -KEG rdkit 2019.09.1 "Chemoinformatics tool" -KEG servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KEG servalcat 0.4.62 'optimization tool' +KEG acedrg 311 'dictionary generator' +KEG 'acedrg_database' 12 'data source' +KEG rdkit 2019.09.1 'Chemoinformatics tool' +KEG servalcat 0.4.93 'optimization tool' +KEG metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KHK.cif b/k/KHK.cif index f8270f1d51..dfa6b3fcc8 100644 --- a/k/KHK.cif +++ b/k/KHK.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KHK KHK "Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)" NON-POLYMER 78 53 . data_comp_KHK - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,85 +20,85 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KHK RU19 RU19 RU RU 0.00 15.255 -24.265 -10.529 -KHK C13 C13 C CR16 0 19.126 -23.743 -12.476 -KHK C17 C17 C CR66 0 15.416 -21.854 -11.879 -KHK C22 C22 C CR16 0 12.990 -20.653 -11.467 -KHK C26 C26 C CR16 0 11.378 -25.667 -9.049 -KHK C11 C11 C CR66 0 17.675 -21.903 -12.946 -KHK C14 C14 C CR16 0 18.119 -24.263 -11.654 -KHK C41 C41 C CR16 0 14.000 -26.800 -14.392 -KHK C23 C23 C CR16 0 13.882 -20.032 -12.298 -KHK C25 C25 C CR16 0 12.428 -25.384 -9.932 -KHK C01 C01 C CR6 0 18.630 -17.121 -16.468 -KHK C02 C02 C CR16 0 17.398 -16.481 -16.278 -KHK C03 C03 C CR16 0 16.471 -17.060 -15.456 -KHK C04 C04 C CR16 0 18.947 -18.305 -15.865 -KHK C05 C05 C CR66 0 18.008 -18.930 -15.008 -KHK C06 C06 C CR66 0 16.746 -18.294 -14.801 -KHK C08 C08 C CR66 0 17.382 -20.636 -13.614 -KHK C09 C09 C CR66 0 16.121 -20.001 -13.406 -KHK C12 C12 C CR16 0 18.900 -22.559 -13.123 -KHK C16 C16 C CR66 0 16.713 -22.508 -12.092 -KHK C18 C18 C CR66 0 15.131 -20.622 -12.528 -KHK C21 C21 C CR16 0 13.358 -21.866 -10.871 -KHK C27 C27 C CR16 0 11.503 -25.297 -7.752 -KHK C28 C28 C CR66 0 13.677 -24.396 -8.272 -KHK C29 C29 C CR66 0 12.666 -24.644 -7.317 -KHK C30 C30 C CR16 0 12.852 -24.231 -5.963 -KHK C31 C31 C CR16 0 13.971 -23.609 -5.574 -KHK C32 C32 C CR66 0 15.025 -23.334 -6.499 -KHK C33 C33 C CR16 0 16.208 -22.684 -6.120 -KHK C34 C34 C CR16 0 17.176 -22.448 -7.039 -KHK C35 C35 C CR16 0 16.964 -22.865 -8.359 -KHK C36 C36 C CR66 0 14.891 -23.722 -7.851 -KHK C39 C39 C CR16 0 13.930 -24.697 -13.303 -KHK C40 C40 C CR16 0 13.603 -25.504 -14.399 -KHK C42 C42 C CR66 0 14.723 -27.306 -13.302 -KHK C43 C43 C CR66 0 15.012 -26.423 -12.237 -KHK C44 C44 C CR16 0 15.166 -28.662 -13.240 -KHK C45 C45 C CR16 0 15.854 -29.120 -12.188 -KHK C46 C46 C CR66 0 16.173 -28.271 -11.085 -KHK C47 C47 C CR66 0 15.758 -26.920 -11.096 -KHK C49 C49 C CR16 0 16.893 -28.724 -9.969 -KHK C50 C50 C CR16 0 17.168 -27.875 -8.950 -KHK C51 C51 C CR16 0 16.719 -26.551 -9.040 -KHK N07 N07 N NRD6 0 18.310 -20.104 -14.404 -KHK N10 N10 N NRD6 0 15.813 -18.847 -13.994 -KHK N15 N15 N NRD6 0 16.945 -23.681 -11.456 -KHK N20 N20 N NRD6 0 14.525 -22.463 -11.059 -KHK N24 N24 N NRD6 0 13.548 -24.770 -9.575 -KHK N37 N37 N NRD6 0 15.866 -23.482 -8.771 -KHK N38 N38 N NRD6 0 14.611 -25.122 -12.249 -KHK N48 N48 N NRD6 0 16.036 -26.071 -10.068 -KHK N74 N74 N NH0 1 19.623 -16.493 -17.353 -KHK O75 O75 O O 0 19.513 -16.663 -18.558 -KHK O76 O76 O OC -1 20.514 -15.829 -16.844 -KHK H55 H55 H H 0 19.942 -24.201 -12.580 -KHK H79 H79 H H 0 12.145 -20.275 -11.298 -KHK H59 H59 H H 0 10.603 -26.106 -9.353 -KHK H56 H56 H H 0 18.286 -25.077 -11.214 -KHK H68 H68 H H 0 13.791 -27.362 -15.117 -KHK H57 H57 H H 0 13.652 -19.215 -12.707 -KHK H58 H58 H H 0 12.335 -25.643 -10.831 -KHK H52 H52 H H 0 17.208 -15.664 -16.708 -KHK H53 H53 H H 0 15.638 -16.637 -15.322 -KHK H77 H77 H H 0 19.776 -18.711 -16.008 -KHK H54 H54 H H 0 19.566 -22.194 -13.680 -KHK H78 H78 H H 0 12.736 -22.284 -10.302 -KHK H60 H60 H H 0 10.811 -25.477 -7.140 -KHK H61 H61 H H 0 12.172 -24.401 -5.333 -KHK H62 H62 H H 0 14.070 -23.347 -4.675 -KHK H63 H63 H H 0 16.328 -22.413 -5.227 -KHK H64 H64 H H 0 17.975 -22.013 -6.796 -KHK H65 H65 H H 0 17.640 -22.698 -8.992 -KHK H66 H66 H H 0 13.652 -23.797 -13.314 -KHK H67 H67 H H 0 13.117 -25.153 -15.125 -KHK H69 H69 H H 0 14.969 -29.243 -13.955 -KHK H70 H70 H H 0 16.135 -30.019 -12.171 -KHK H71 H71 H H 0 17.183 -29.618 -9.932 -KHK H72 H72 H H 0 17.650 -28.167 -8.196 -KHK H73 H73 H H 0 16.914 -25.967 -8.328 +KHK RU19 RU19 RU RU 0.00 15.232 -24.320 -10.588 +KHK C13 C13 C CR16 0 19.091 -23.756 -12.559 +KHK C17 C17 C CR66 0 15.383 -21.885 -11.985 +KHK C22 C22 C CR16 0 12.944 -20.726 -11.566 +KHK C26 C26 C CR16 0 11.395 -25.668 -8.939 +KHK C11 C11 C CR66 0 17.659 -21.893 -12.998 +KHK C14 C14 C CR16 0 18.062 -24.303 -11.782 +KHK C41 C41 C CR16 0 13.918 -27.044 -14.329 +KHK C23 C23 C CR16 0 13.846 -20.063 -12.353 +KHK C25 C25 C CR16 0 12.446 -25.445 -9.838 +KHK C01 C01 C CR6 0 18.695 -16.969 -16.314 +KHK C02 C02 C CR16 0 17.449 -16.345 -16.118 +KHK C03 C03 C CR16 0 16.505 -16.957 -15.341 +KHK C04 C04 C CR16 0 18.989 -18.181 -15.743 +KHK C05 C05 C CR66 0 18.031 -18.840 -14.933 +KHK C06 C06 C CR66 0 16.765 -18.215 -14.728 +KHK C08 C08 C CR66 0 17.379 -20.600 -13.621 +KHK C09 C09 C CR66 0 16.111 -19.975 -13.417 +KHK C12 C12 C CR16 0 18.886 -22.547 -13.168 +KHK C16 C16 C CR66 0 16.679 -22.525 -12.194 +KHK C18 C18 C CR66 0 15.104 -20.633 -12.585 +KHK C21 C21 C CR16 0 13.310 -21.961 -11.014 +KHK C27 C27 C CR16 0 11.510 -25.198 -7.670 +KHK C28 C28 C CR66 0 13.675 -24.325 -8.253 +KHK C29 C29 C CR66 0 12.666 -24.503 -7.283 +KHK C30 C30 C CR16 0 12.855 -23.981 -5.964 +KHK C31 C31 C CR16 0 13.976 -23.322 -5.632 +KHK C32 C32 C CR66 0 15.026 -23.116 -6.582 +KHK C33 C33 C CR16 0 16.212 -22.433 -6.274 +KHK C34 C34 C CR16 0 17.169 -22.273 -7.224 +KHK C35 C35 C CR16 0 16.943 -22.801 -8.502 +KHK C36 C36 C CR66 0 14.883 -23.614 -7.894 +KHK C39 C39 C CR16 0 13.876 -24.899 -13.311 +KHK C40 C40 C CR16 0 13.524 -25.746 -14.371 +KHK C42 C42 C CR66 0 14.665 -27.514 -13.238 +KHK C43 C43 C CR66 0 14.975 -26.592 -12.215 +KHK C44 C44 C CR16 0 15.114 -28.868 -13.127 +KHK C45 C45 C CR16 0 15.826 -29.280 -12.067 +KHK C46 C46 C CR66 0 16.164 -28.382 -11.006 +KHK C47 C47 C CR66 0 15.743 -27.037 -11.072 +KHK C49 C49 C CR16 0 16.907 -28.773 -9.881 +KHK C50 C50 C CR16 0 17.193 -27.869 -8.910 +KHK C51 C51 C CR16 0 16.734 -26.553 -9.058 +KHK N07 N07 N NRD6 0 18.323 -20.036 -14.370 +KHK N10 N10 N NRD6 0 15.814 -18.800 -13.964 +KHK N15 N15 N NRD6 1 16.886 -23.721 -11.596 +KHK N20 N20 N NRD6 1 14.487 -22.538 -11.207 +KHK N24 N24 N NRD6 1 13.558 -24.796 -9.523 +KHK N37 N37 N NRD6 1 15.842 -23.453 -8.844 +KHK N38 N38 N NRD6 1 14.579 -25.293 -12.259 +KHK N48 N48 N NRD6 1 16.030 -26.133 -10.098 +KHK N74 N74 N NH0 1 19.713 -16.300 -17.157 +KHK O75 O75 O O 0 19.446 -15.218 -17.665 +KHK O76 O76 O OC -1 20.798 -16.843 -17.327 +KHK H55 H55 H H 0 19.907 -24.213 -12.659 +KHK H79 H79 H H 0 12.093 -20.362 -11.396 +KHK H59 H59 H H 0 10.624 -26.135 -9.210 +KHK H56 H56 H H 0 18.213 -25.134 -11.368 +KHK H68 H68 H H 0 13.693 -27.630 -15.030 +KHK H57 H57 H H 0 13.617 -19.231 -12.732 +KHK H58 H58 H H 0 12.360 -25.773 -10.716 +KHK H52 H52 H H 0 17.258 -15.513 -16.515 +KHK H53 H53 H H 0 15.670 -16.540 -15.209 +KHK H77 H77 H H 0 19.818 -18.590 -15.877 +KHK H54 H54 H H 0 19.568 -22.164 -13.694 +KHK H78 H78 H H 0 12.683 -22.409 -10.475 +KHK H60 H60 H H 0 10.817 -25.336 -7.050 +KHK H61 H61 H H 0 12.179 -24.103 -5.321 +KHK H62 H62 H H 0 14.077 -22.987 -4.757 +KHK H63 H63 H H 0 16.342 -22.087 -5.408 +KHK H64 H64 H H 0 17.968 -21.817 -7.029 +KHK H65 H65 H H 0 17.611 -22.686 -9.156 +KHK H66 H66 H H 0 13.599 -24.000 -13.347 +KHK H67 H67 H H 0 13.023 -25.419 -15.098 +KHK H69 H69 H H 0 14.904 -29.479 -13.813 +KHK H70 H70 H H 0 16.110 -30.177 -12.017 +KHK H71 H71 H H 0 17.205 -29.662 -9.803 +KHK H72 H72 H H 0 17.690 -28.119 -8.151 +KHK H73 H73 H H 0 16.937 -25.931 -8.380 loop_ _chem_comp_acedrg.comp_id @@ -194,12 +193,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KHK N38 RU19 SING n 2.07 0.06 2.07 0.06 -KHK N15 RU19 SING n 2.07 0.06 2.07 0.06 -KHK N20 RU19 SING n 2.07 0.06 2.07 0.06 -KHK RU19 N48 SING n 2.07 0.06 2.07 0.06 -KHK RU19 N24 SING n 2.07 0.06 2.07 0.06 -KHK RU19 N37 SING n 2.07 0.06 2.07 0.06 +KHK N38 RU19 SINGLE n 2.07 0.06 2.07 0.06 +KHK N15 RU19 SINGLE n 2.07 0.06 2.07 0.06 +KHK N20 RU19 SINGLE n 2.07 0.06 2.07 0.06 +KHK RU19 N48 SINGLE n 2.07 0.06 2.07 0.06 +KHK RU19 N24 SINGLE n 2.07 0.06 2.07 0.06 +KHK RU19 N37 SINGLE n 2.07 0.06 2.07 0.06 KHK N74 O76 SINGLE n 1.222 0.0124 1.222 0.0124 KHK N74 O75 DOUBLE n 1.222 0.0124 1.222 0.0124 KHK C01 N74 SINGLE n 1.471 0.0100 1.471 0.0100 @@ -294,158 +293,170 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KHK C12 C13 C14 118.678 1.50 -KHK C12 C13 H55 120.851 1.50 -KHK C14 C13 H55 120.472 1.50 -KHK C18 C17 C16 119.954 1.50 -KHK C18 C17 N20 122.586 1.50 -KHK C16 C17 N20 117.460 1.50 -KHK C23 C22 C21 118.678 1.50 -KHK C23 C22 H79 120.850 1.50 -KHK C21 C22 H79 120.472 1.50 -KHK C25 C26 C27 118.847 1.50 -KHK C25 C26 H59 120.469 1.50 -KHK C27 C26 H59 120.684 1.50 -KHK C08 C11 C12 121.337 1.50 -KHK C08 C11 C16 120.424 1.50 -KHK C12 C11 C16 118.239 1.50 -KHK C13 C14 N15 124.071 1.50 -KHK C13 C14 H56 118.169 1.50 -KHK N15 C14 H56 117.760 1.50 -KHK C40 C41 C42 119.906 1.50 -KHK C40 C41 H68 120.215 1.50 -KHK C42 C41 H68 119.879 1.50 -KHK C18 C23 C22 119.240 1.50 -KHK C18 C23 H57 120.369 1.50 -KHK C22 C23 H57 120.391 1.50 -KHK N24 C25 C26 124.025 1.50 -KHK N24 C25 H58 117.783 1.50 -KHK C26 C25 H58 118.192 1.50 -KHK N74 C01 C02 118.426 1.50 -KHK N74 C01 C04 118.371 1.50 -KHK C02 C01 C04 123.203 1.50 -KHK C01 C02 C03 118.670 1.50 -KHK C01 C02 H52 120.897 1.50 -KHK C03 C02 H52 120.433 1.50 -KHK C02 C03 C06 120.003 1.50 -KHK C02 C03 H53 120.010 1.50 -KHK C06 C03 H53 119.987 1.53 -KHK C01 C04 C05 120.639 1.50 -KHK C01 C04 H77 120.546 1.50 -KHK C05 C04 H77 118.816 1.50 -KHK C04 C05 C06 118.699 1.50 -KHK C04 C05 N07 119.908 1.50 -KHK C06 C05 N07 121.394 1.50 -KHK C03 C06 C05 118.787 1.50 -KHK C03 C06 N10 119.819 1.50 -KHK C05 C06 N10 121.394 1.50 -KHK N07 C08 C09 121.811 1.50 -KHK N07 C08 C11 118.567 1.50 -KHK C09 C08 C11 119.623 1.50 -KHK N10 C09 C08 121.811 1.50 -KHK N10 C09 C18 118.567 1.50 -KHK C08 C09 C18 119.623 1.50 -KHK C11 C12 C13 119.240 1.50 -KHK C11 C12 H54 120.369 1.50 -KHK C13 C12 H54 120.391 1.50 -KHK C11 C16 C17 119.954 1.50 -KHK C11 C16 N15 122.586 1.50 -KHK C17 C16 N15 117.460 1.50 -KHK C09 C18 C23 121.337 1.50 -KHK C09 C18 C17 120.424 1.50 -KHK C23 C18 C17 118.239 1.50 -KHK C22 C21 N20 124.071 1.50 -KHK C22 C21 H78 118.169 1.50 -KHK N20 C21 H78 117.760 1.50 -KHK C26 C27 C29 119.906 1.50 -KHK C26 C27 H60 120.215 1.50 -KHK C29 C27 H60 119.879 1.50 -KHK N24 C28 C36 118.538 1.50 -KHK N24 C28 C29 122.294 1.50 -KHK C36 C28 C29 119.168 1.50 -KHK C28 C29 C27 117.382 1.50 -KHK C28 C29 C30 119.665 1.50 -KHK C27 C29 C30 122.953 1.50 -KHK C29 C30 C31 121.167 1.50 -KHK C29 C30 H61 119.198 1.50 -KHK C31 C30 H61 119.635 1.50 -KHK C32 C31 C30 121.167 1.50 -KHK C32 C31 H62 119.198 1.50 -KHK C30 C31 H62 119.635 1.50 -KHK C36 C32 C33 117.382 1.50 -KHK C36 C32 C31 119.665 1.50 -KHK C33 C32 C31 122.953 1.50 -KHK C34 C33 C32 119.906 1.50 -KHK C34 C33 H63 120.215 1.50 -KHK C32 C33 H63 119.879 1.50 -KHK C35 C34 C33 118.847 1.50 -KHK C35 C34 H64 120.469 1.50 -KHK C33 C34 H64 120.684 1.50 -KHK N37 C35 C34 124.025 1.50 -KHK N37 C35 H65 117.783 1.50 -KHK C34 C35 H65 118.192 1.50 -KHK N37 C36 C28 118.538 1.50 -KHK N37 C36 C32 122.294 1.50 -KHK C28 C36 C32 119.168 1.50 -KHK C40 C39 N38 124.025 1.50 -KHK C40 C39 H66 118.192 1.50 -KHK N38 C39 H66 117.783 1.50 -KHK C41 C40 C39 118.847 1.50 -KHK C41 C40 H67 120.684 1.50 -KHK C39 C40 H67 120.469 1.50 -KHK C41 C42 C44 122.948 1.50 -KHK C41 C42 C43 117.387 1.50 -KHK C44 C42 C43 119.665 1.50 -KHK C42 C43 N38 122.294 1.50 -KHK C42 C43 C47 119.168 1.50 -KHK N38 C43 C47 118.538 1.50 -KHK C42 C44 C45 121.167 1.50 -KHK C42 C44 H69 119.198 1.50 -KHK C45 C44 H69 119.635 1.50 -KHK C44 C45 C46 121.167 1.50 -KHK C44 C45 H70 119.635 1.50 -KHK C46 C45 H70 119.198 1.50 -KHK C45 C46 C47 119.660 1.50 -KHK C45 C46 C49 122.953 1.50 -KHK C47 C46 C49 117.387 1.50 -KHK C43 C47 C46 119.168 1.50 -KHK C43 C47 N48 118.538 1.50 -KHK C46 C47 N48 122.294 1.50 -KHK C46 C49 C50 119.906 1.50 -KHK C46 C49 H71 119.879 1.50 -KHK C50 C49 H71 120.215 1.50 -KHK C49 C50 C51 118.847 1.50 -KHK C49 C50 H72 120.684 1.50 -KHK C51 C50 H72 120.469 1.50 -KHK N48 C51 C50 124.025 1.50 -KHK N48 C51 H73 117.783 1.50 -KHK C50 C51 H73 118.192 1.50 -KHK C05 N07 C08 116.796 1.50 -KHK C06 N10 C09 116.796 1.50 -KHK C16 N15 C14 117.185 1.50 -KHK C17 N20 C21 117.185 1.50 -KHK C25 N24 C28 117.541 1.50 -KHK C35 N37 C36 117.541 1.50 -KHK C39 N38 C43 117.541 1.50 -KHK C47 N48 C51 117.541 1.50 -KHK O76 N74 O75 123.527 1.50 -KHK O76 N74 C01 118.236 1.50 -KHK O75 N74 C01 118.236 1.50 -KHK N20 RU19 N24 90.003 2.689 -KHK N20 RU19 N48 180.0 3.121 -KHK N20 RU19 N15 90.003 2.689 -KHK N20 RU19 N38 90.003 2.689 -KHK N20 RU19 N37 90.003 2.689 -KHK N24 RU19 N48 90.003 2.689 -KHK N24 RU19 N15 180.0 3.121 -KHK N24 RU19 N38 90.003 2.689 -KHK N24 RU19 N37 90.003 2.689 -KHK N48 RU19 N15 90.003 2.689 -KHK N48 RU19 N38 90.003 2.689 -KHK N48 RU19 N37 90.003 2.689 -KHK N15 RU19 N38 90.003 2.689 -KHK N15 RU19 N37 90.003 2.689 -KHK N38 RU19 N37 180.0 3.121 +KHK RU19 N38 C39 121.2295 5.0 +KHK RU19 N38 C43 121.2295 5.0 +KHK RU19 N15 C16 121.4075 5.0 +KHK RU19 N15 C14 121.4075 5.0 +KHK RU19 N20 C17 121.4075 5.0 +KHK RU19 N20 C21 121.4075 5.0 +KHK RU19 N48 C47 121.2295 5.0 +KHK RU19 N48 C51 121.2295 5.0 +KHK RU19 N24 C25 121.2295 5.0 +KHK RU19 N24 C28 121.2295 5.0 +KHK RU19 N37 C35 121.2295 5.0 +KHK RU19 N37 C36 121.2295 5.0 +KHK C12 C13 C14 118.678 1.50 +KHK C12 C13 H55 120.851 1.50 +KHK C14 C13 H55 120.472 1.50 +KHK C18 C17 C16 119.954 1.50 +KHK C18 C17 N20 122.586 1.50 +KHK C16 C17 N20 117.460 1.50 +KHK C23 C22 C21 118.678 1.50 +KHK C23 C22 H79 120.850 1.50 +KHK C21 C22 H79 120.472 1.50 +KHK C25 C26 C27 118.847 1.50 +KHK C25 C26 H59 120.469 1.50 +KHK C27 C26 H59 120.684 1.50 +KHK C08 C11 C12 121.337 1.50 +KHK C08 C11 C16 120.424 1.50 +KHK C12 C11 C16 118.239 1.50 +KHK C13 C14 N15 124.071 1.50 +KHK C13 C14 H56 118.169 1.50 +KHK N15 C14 H56 117.760 1.50 +KHK C40 C41 C42 119.906 1.50 +KHK C40 C41 H68 120.215 1.50 +KHK C42 C41 H68 119.879 1.50 +KHK C18 C23 C22 119.240 1.50 +KHK C18 C23 H57 120.369 1.50 +KHK C22 C23 H57 120.391 1.50 +KHK N24 C25 C26 124.025 1.50 +KHK N24 C25 H58 117.783 1.50 +KHK C26 C25 H58 118.192 1.50 +KHK N74 C01 C02 118.426 1.50 +KHK N74 C01 C04 118.371 1.50 +KHK C02 C01 C04 123.203 1.50 +KHK C01 C02 C03 118.670 1.50 +KHK C01 C02 H52 120.897 1.50 +KHK C03 C02 H52 120.433 1.50 +KHK C02 C03 C06 120.003 1.50 +KHK C02 C03 H53 120.010 1.50 +KHK C06 C03 H53 119.987 1.53 +KHK C01 C04 C05 120.639 1.50 +KHK C01 C04 H77 120.546 1.50 +KHK C05 C04 H77 118.816 1.50 +KHK C04 C05 C06 118.699 1.50 +KHK C04 C05 N07 119.908 1.50 +KHK C06 C05 N07 121.394 1.50 +KHK C03 C06 C05 118.787 1.50 +KHK C03 C06 N10 119.819 1.50 +KHK C05 C06 N10 121.394 1.50 +KHK N07 C08 C09 121.811 1.50 +KHK N07 C08 C11 118.567 1.50 +KHK C09 C08 C11 119.623 1.50 +KHK N10 C09 C08 121.811 1.50 +KHK N10 C09 C18 118.567 1.50 +KHK C08 C09 C18 119.623 1.50 +KHK C11 C12 C13 119.240 1.50 +KHK C11 C12 H54 120.369 1.50 +KHK C13 C12 H54 120.391 1.50 +KHK C11 C16 C17 119.954 1.50 +KHK C11 C16 N15 122.586 1.50 +KHK C17 C16 N15 117.460 1.50 +KHK C09 C18 C23 121.337 1.50 +KHK C09 C18 C17 120.424 1.50 +KHK C23 C18 C17 118.239 1.50 +KHK C22 C21 N20 124.071 1.50 +KHK C22 C21 H78 118.169 1.50 +KHK N20 C21 H78 117.760 1.50 +KHK C26 C27 C29 119.906 1.50 +KHK C26 C27 H60 120.215 1.50 +KHK C29 C27 H60 119.879 1.50 +KHK N24 C28 C36 118.538 1.50 +KHK N24 C28 C29 122.294 1.50 +KHK C36 C28 C29 119.168 1.50 +KHK C28 C29 C27 117.382 1.50 +KHK C28 C29 C30 119.665 1.50 +KHK C27 C29 C30 122.953 1.50 +KHK C29 C30 C31 121.167 1.50 +KHK C29 C30 H61 119.198 1.50 +KHK C31 C30 H61 119.635 1.50 +KHK C32 C31 C30 121.167 1.50 +KHK C32 C31 H62 119.198 1.50 +KHK C30 C31 H62 119.635 1.50 +KHK C36 C32 C33 117.382 1.50 +KHK C36 C32 C31 119.665 1.50 +KHK C33 C32 C31 122.953 1.50 +KHK C34 C33 C32 119.906 1.50 +KHK C34 C33 H63 120.215 1.50 +KHK C32 C33 H63 119.879 1.50 +KHK C35 C34 C33 118.847 1.50 +KHK C35 C34 H64 120.469 1.50 +KHK C33 C34 H64 120.684 1.50 +KHK N37 C35 C34 124.025 1.50 +KHK N37 C35 H65 117.783 1.50 +KHK C34 C35 H65 118.192 1.50 +KHK N37 C36 C28 118.538 1.50 +KHK N37 C36 C32 122.294 1.50 +KHK C28 C36 C32 119.168 1.50 +KHK C40 C39 N38 124.025 1.50 +KHK C40 C39 H66 118.192 1.50 +KHK N38 C39 H66 117.783 1.50 +KHK C41 C40 C39 118.847 1.50 +KHK C41 C40 H67 120.684 1.50 +KHK C39 C40 H67 120.469 1.50 +KHK C41 C42 C44 122.948 1.50 +KHK C41 C42 C43 117.387 1.50 +KHK C44 C42 C43 119.665 1.50 +KHK C42 C43 N38 122.294 1.50 +KHK C42 C43 C47 119.168 1.50 +KHK N38 C43 C47 118.538 1.50 +KHK C42 C44 C45 121.167 1.50 +KHK C42 C44 H69 119.198 1.50 +KHK C45 C44 H69 119.635 1.50 +KHK C44 C45 C46 121.167 1.50 +KHK C44 C45 H70 119.635 1.50 +KHK C46 C45 H70 119.198 1.50 +KHK C45 C46 C47 119.660 1.50 +KHK C45 C46 C49 122.953 1.50 +KHK C47 C46 C49 117.387 1.50 +KHK C43 C47 C46 119.168 1.50 +KHK C43 C47 N48 118.538 1.50 +KHK C46 C47 N48 122.294 1.50 +KHK C46 C49 C50 119.906 1.50 +KHK C46 C49 H71 119.879 1.50 +KHK C50 C49 H71 120.215 1.50 +KHK C49 C50 C51 118.847 1.50 +KHK C49 C50 H72 120.684 1.50 +KHK C51 C50 H72 120.469 1.50 +KHK N48 C51 C50 124.025 1.50 +KHK N48 C51 H73 117.783 1.50 +KHK C50 C51 H73 118.192 1.50 +KHK C05 N07 C08 116.796 1.50 +KHK C06 N10 C09 116.796 1.50 +KHK C16 N15 C14 117.185 1.50 +KHK C17 N20 C21 117.185 1.50 +KHK C25 N24 C28 117.541 1.50 +KHK C35 N37 C36 117.541 1.50 +KHK C39 N38 C43 117.541 1.50 +KHK C47 N48 C51 117.541 1.50 +KHK O76 N74 O75 123.527 1.50 +KHK O76 N74 C01 118.236 1.50 +KHK O75 N74 C01 118.236 1.50 +KHK N20 RU19 N24 90.0 2.69 +KHK N20 RU19 N48 180.0 3.12 +KHK N20 RU19 N15 90.0 2.69 +KHK N20 RU19 N38 90.0 2.69 +KHK N20 RU19 N37 90.0 2.69 +KHK N24 RU19 N48 90.0 2.69 +KHK N24 RU19 N15 180.0 3.12 +KHK N24 RU19 N38 90.0 2.69 +KHK N24 RU19 N37 90.0 2.69 +KHK N48 RU19 N15 90.0 2.69 +KHK N48 RU19 N38 90.0 2.69 +KHK N48 RU19 N37 90.0 2.69 +KHK N15 RU19 N38 90.0 2.69 +KHK N15 RU19 N37 90.0 2.69 +KHK N38 RU19 N37 180.0 3.12 loop_ _chem_comp_tor.comp_id @@ -457,242 +468,223 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KHK const_47 C11 C12 C13 C14 0.000 0.0 1 -KHK const_50 H54 C12 C13 H55 0.000 0.0 1 -KHK const_183 C12 C13 C14 N15 0.000 0.0 1 -KHK const_186 H55 C13 C14 H56 0.000 0.0 1 -KHK const_sp2_sp2_5 C01 C02 C03 C06 0.000 0.0 1 -KHK const_sp2_sp2_8 H52 C02 C03 H53 0.000 0.0 1 -KHK const_sp2_sp2_9 C02 C03 C06 C05 0.000 0.0 1 -KHK const_12 H53 C03 C06 N10 0.000 0.0 1 -KHK const_17 C01 C04 C05 C06 0.000 0.0 1 -KHK const_20 H77 C04 C05 N07 0.000 0.0 1 -KHK const_13 C04 C05 C06 C03 0.000 0.0 1 -KHK const_16 N07 C05 C06 N10 0.000 0.0 1 -KHK const_177 C06 C05 N07 C08 0.000 0.0 1 -KHK const_21 C05 C06 N10 C09 0.000 0.0 1 -KHK const_25 N07 C08 C09 N10 0.000 0.0 1 -KHK const_28 C11 C08 C09 C18 0.000 0.0 1 -KHK const_29 C09 C08 N07 C05 0.000 0.0 1 -KHK const_35 C08 C09 C18 C17 0.000 0.0 1 -KHK const_38 N10 C09 C18 C23 0.000 0.0 1 -KHK const_23 C08 C09 N10 C06 0.000 0.0 1 -KHK const_55 C11 C16 N15 C14 0.000 0.0 1 -KHK const_187 C11 C16 C17 C18 0.000 0.0 1 -KHK const_190 N15 C16 C17 N20 0.000 0.0 1 -KHK const_31 C16 C17 C18 C09 0.000 0.0 1 -KHK const_34 N20 C17 C18 C23 0.000 0.0 1 -KHK const_191 C18 C17 N20 C21 0.000 0.0 1 -KHK const_71 C22 C21 N20 C17 0.000 0.0 1 -KHK const_85 C26 C27 C29 C28 0.000 0.0 1 -KHK const_88 H60 C27 C29 C30 0.000 0.0 1 -KHK const_81 N24 C28 C29 C27 0.000 0.0 1 -KHK const_84 C36 C28 C29 C30 0.000 0.0 1 -KHK const_89 C29 C28 C36 C32 0.000 0.0 1 -KHK const_92 N24 C28 C36 N37 0.000 0.0 1 -KHK const_79 C29 C28 N24 C25 0.000 0.0 1 -KHK const_105 C28 C29 C30 C31 0.000 0.0 1 -KHK const_108 C27 C29 C30 H61 0.000 0.0 1 -KHK const_101 C29 C30 C31 C32 0.000 0.0 1 -KHK const_104 H61 C30 C31 H62 0.000 0.0 1 -KHK const_97 C30 C31 C32 C36 0.000 0.0 1 -KHK const_100 H62 C31 C32 C33 0.000 0.0 1 -KHK const_201 C36 C32 C33 C34 0.000 0.0 1 -KHK const_204 C31 C32 C33 H63 0.000 0.0 1 -KHK const_93 C33 C32 C36 N37 0.000 0.0 1 -KHK const_96 C31 C32 C36 C28 0.000 0.0 1 -KHK const_117 C32 C33 C34 C35 0.000 0.0 1 -KHK const_120 H63 C33 C34 H64 0.000 0.0 1 -KHK const_113 C33 C34 C35 N37 0.000 0.0 1 -KHK const_116 H64 C34 C35 H65 0.000 0.0 1 -KHK const_111 C34 C35 N37 C36 0.000 0.0 1 -KHK const_67 N20 C21 C22 C23 0.000 0.0 1 -KHK const_70 H78 C21 C22 H79 0.000 0.0 1 -KHK const_63 C21 C22 C23 C18 0.000 0.0 1 -KHK const_66 H79 C22 C23 H57 0.000 0.0 1 -KHK const_109 C32 C36 N37 C35 0.000 0.0 1 -KHK const_125 N38 C39 C40 C41 0.000 0.0 1 -KHK const_128 H66 C39 C40 H67 0.000 0.0 1 -KHK const_129 C40 C39 N38 C43 0.000 0.0 1 -KHK const_133 C41 C42 C43 N38 0.000 0.0 1 -KHK const_136 C44 C42 C43 C47 0.000 0.0 1 -KHK const_137 C43 C42 C44 C45 0.000 0.0 1 -KHK const_140 C41 C42 C44 H69 0.000 0.0 1 -KHK const_153 C42 C43 C47 C46 0.000 0.0 1 -KHK const_156 N38 C43 C47 N48 0.000 0.0 1 -KHK const_131 C42 C43 N38 C39 0.000 0.0 1 -KHK const_141 C42 C44 C45 C46 0.000 0.0 1 -KHK const_144 H69 C44 C45 H70 0.000 0.0 1 -KHK const_145 C44 C45 C46 C47 0.000 0.0 1 -KHK const_148 H70 C45 C46 C49 0.000 0.0 1 -KHK const_149 C45 C46 C47 C43 0.000 0.0 1 -KHK const_152 C49 C46 C47 N48 0.000 0.0 1 -KHK const_193 C47 C46 C49 C50 0.000 0.0 1 -KHK const_196 C45 C46 C49 H71 0.000 0.0 1 -KHK const_157 C46 C47 N48 C51 0.000 0.0 1 -KHK const_165 C46 C49 C50 C51 0.000 0.0 1 -KHK const_168 H71 C49 C50 H72 0.000 0.0 1 -KHK const_197 C25 C26 C27 C29 0.000 0.0 1 -KHK const_200 H59 C26 C27 H60 0.000 0.0 1 -KHK const_73 N24 C25 C26 C27 0.000 0.0 1 -KHK const_76 H58 C25 C26 H59 0.000 0.0 1 -KHK const_161 C49 C50 C51 N48 0.000 0.0 1 -KHK const_164 H72 C50 C51 H73 0.000 0.0 1 -KHK const_159 C50 C51 N48 C47 0.000 0.0 1 -KHK const_39 C09 C08 C11 C16 0.000 0.0 1 -KHK const_42 N07 C08 C11 C12 0.000 0.0 1 -KHK const_51 C16 C11 C12 C13 0.000 0.0 1 -KHK const_54 C08 C11 C12 H54 0.000 0.0 1 -KHK const_43 C08 C11 C16 C17 0.000 0.0 1 -KHK const_46 C12 C11 C16 N15 0.000 0.0 1 -KHK const_57 C13 C14 N15 C16 0.000 0.0 1 -KHK const_121 C39 C40 C41 C42 0.000 0.0 1 -KHK const_124 H67 C40 C41 H68 0.000 0.0 1 -KHK const_179 C40 C41 C42 C43 0.000 0.0 1 -KHK const_182 H68 C41 C42 C44 0.000 0.0 1 -KHK const_59 C17 C18 C23 C22 0.000 0.0 1 -KHK const_62 C09 C18 C23 H57 0.000 0.0 1 -KHK const_77 C26 C25 N24 C28 0.000 0.0 1 -KHK const_sp2_sp2_1 C04 C01 C02 C03 0.000 0.0 1 -KHK const_sp2_sp2_4 N74 C01 C02 H52 0.000 0.0 1 -KHK const_173 C02 C01 C04 C05 0.000 0.0 1 -KHK const_176 N74 C01 C04 H77 0.000 0.0 1 -KHK sp2_sp2_169 C02 C01 N74 O76 180.000 5.0 2 -KHK sp2_sp2_172 C04 C01 N74 O75 180.000 5.0 2 +KHK const_0 C11 C12 C13 C14 0.000 0.0 1 +KHK const_1 C12 C13 C14 N15 0.000 0.0 1 +KHK const_2 C01 C02 C03 C06 0.000 0.0 1 +KHK const_3 C02 C03 C06 C05 0.000 0.0 1 +KHK const_4 C01 C04 C05 C06 0.000 0.0 1 +KHK const_5 C04 C05 C06 C03 0.000 0.0 1 +KHK const_6 C04 C05 N07 C08 180.000 0.0 1 +KHK const_7 C03 C06 N10 C09 180.000 0.0 1 +KHK const_8 N07 C08 C09 N10 0.000 0.0 1 +KHK const_9 C09 C08 N07 C05 0.000 0.0 1 +KHK const_10 N10 C09 C18 C23 0.000 0.0 1 +KHK const_11 C08 C09 N10 C06 0.000 0.0 1 +KHK const_12 C11 C16 N15 C14 0.000 0.0 1 +KHK const_13 C11 C16 C17 C18 0.000 0.0 1 +KHK const_14 C16 C17 C18 C09 0.000 0.0 1 +KHK const_15 C18 C17 N20 C21 0.000 0.0 1 +KHK const_16 C22 C21 N20 C17 0.000 0.0 1 +KHK const_17 C26 C27 C29 C28 0.000 0.0 1 +KHK const_18 N24 C28 C29 C27 0.000 0.0 1 +KHK const_19 N24 C28 C36 N37 0.000 0.0 1 +KHK const_20 C36 C28 N24 C25 180.000 0.0 1 +KHK const_21 C28 C29 C30 C31 0.000 0.0 1 +KHK const_22 C29 C30 C31 C32 0.000 0.0 1 +KHK const_23 C30 C31 C32 C36 0.000 0.0 1 +KHK const_24 C36 C32 C33 C34 0.000 0.0 1 +KHK const_25 C33 C32 C36 N37 0.000 0.0 1 +KHK const_26 C32 C33 C34 C35 0.000 0.0 1 +KHK const_27 C33 C34 C35 N37 0.000 0.0 1 +KHK const_28 C34 C35 N37 C36 0.000 0.0 1 +KHK const_29 N20 C21 C22 C23 0.000 0.0 1 +KHK const_30 C21 C22 C23 C18 0.000 0.0 1 +KHK const_31 C28 C36 N37 C35 180.000 0.0 1 +KHK const_32 N38 C39 C40 C41 0.000 0.0 1 +KHK const_33 C40 C39 N38 C43 0.000 0.0 1 +KHK const_34 C41 C42 C43 N38 0.000 0.0 1 +KHK const_35 C41 C42 C44 C45 180.000 0.0 1 +KHK const_36 C42 C43 C47 C46 0.000 0.0 1 +KHK const_37 C42 C43 N38 C39 0.000 0.0 1 +KHK const_38 C42 C44 C45 C46 0.000 0.0 1 +KHK const_39 C44 C45 C46 C47 0.000 0.0 1 +KHK const_40 C45 C46 C47 C43 0.000 0.0 1 +KHK const_41 C45 C46 C49 C50 180.000 0.0 1 +KHK const_42 C43 C47 N48 C51 180.000 0.0 1 +KHK const_43 C46 C49 C50 C51 0.000 0.0 1 +KHK const_44 C25 C26 C27 C29 0.000 0.0 1 +KHK const_45 N24 C25 C26 C27 0.000 0.0 1 +KHK const_46 C49 C50 C51 N48 0.000 0.0 1 +KHK const_47 C50 C51 N48 C47 0.000 0.0 1 +KHK const_48 N07 C08 C11 C12 0.000 0.0 1 +KHK const_49 C08 C11 C12 C13 180.000 0.0 1 +KHK const_50 C08 C11 C16 C17 0.000 0.0 1 +KHK const_51 C13 C14 N15 C16 0.000 0.0 1 +KHK const_52 C39 C40 C41 C42 0.000 0.0 1 +KHK const_53 C40 C41 C42 C44 180.000 0.0 1 +KHK const_54 C09 C18 C23 C22 180.000 0.0 1 +KHK const_55 C26 C25 N24 C28 0.000 0.0 1 +KHK const_56 N74 C01 C02 C03 180.000 0.0 1 +KHK const_57 N74 C01 C04 C05 180.000 0.0 1 +KHK sp2_sp2_1 C02 C01 N74 O76 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -KHK plan-1 C08 0.020 -KHK plan-1 C11 0.020 -KHK plan-1 C12 0.020 -KHK plan-1 C13 0.020 -KHK plan-1 C14 0.020 -KHK plan-1 C16 0.020 -KHK plan-1 C17 0.020 -KHK plan-1 H54 0.020 -KHK plan-1 H55 0.020 -KHK plan-1 H56 0.020 -KHK plan-1 N15 0.020 -KHK plan-2 C01 0.020 -KHK plan-2 C02 0.020 -KHK plan-2 C03 0.020 -KHK plan-2 C04 0.020 -KHK plan-2 C05 0.020 -KHK plan-2 C06 0.020 -KHK plan-2 H52 0.020 -KHK plan-2 H53 0.020 -KHK plan-2 H77 0.020 -KHK plan-2 N07 0.020 -KHK plan-2 N10 0.020 -KHK plan-2 N74 0.020 -KHK plan-3 C03 0.020 -KHK plan-3 C04 0.020 -KHK plan-3 C05 0.020 -KHK plan-3 C06 0.020 -KHK plan-3 C08 0.020 -KHK plan-3 C09 0.020 -KHK plan-3 C11 0.020 -KHK plan-3 C18 0.020 -KHK plan-3 N07 0.020 -KHK plan-3 N10 0.020 -KHK plan-4 C08 0.020 -KHK plan-4 C09 0.020 -KHK plan-4 C11 0.020 -KHK plan-4 C12 0.020 -KHK plan-4 C16 0.020 -KHK plan-4 C17 0.020 -KHK plan-4 C18 0.020 -KHK plan-4 C23 0.020 -KHK plan-4 N07 0.020 -KHK plan-4 N10 0.020 -KHK plan-4 N15 0.020 -KHK plan-4 N20 0.020 -KHK plan-5 C09 0.020 -KHK plan-5 C16 0.020 -KHK plan-5 C17 0.020 -KHK plan-5 C18 0.020 -KHK plan-5 C21 0.020 -KHK plan-5 C22 0.020 -KHK plan-5 C23 0.020 -KHK plan-5 H57 0.020 -KHK plan-5 H78 0.020 -KHK plan-5 H79 0.020 -KHK plan-5 N20 0.020 -KHK plan-6 C25 0.020 -KHK plan-6 C26 0.020 -KHK plan-6 C27 0.020 -KHK plan-6 C28 0.020 -KHK plan-6 C29 0.020 -KHK plan-6 C30 0.020 -KHK plan-6 C36 0.020 -KHK plan-6 H58 0.020 -KHK plan-6 H59 0.020 -KHK plan-6 H60 0.020 -KHK plan-6 N24 0.020 -KHK plan-7 C27 0.020 -KHK plan-7 C28 0.020 -KHK plan-7 C29 0.020 -KHK plan-7 C30 0.020 -KHK plan-7 C31 0.020 -KHK plan-7 C32 0.020 -KHK plan-7 C33 0.020 -KHK plan-7 C36 0.020 -KHK plan-7 H61 0.020 -KHK plan-7 H62 0.020 -KHK plan-7 N24 0.020 -KHK plan-7 N37 0.020 -KHK plan-8 C28 0.020 -KHK plan-8 C31 0.020 -KHK plan-8 C32 0.020 -KHK plan-8 C33 0.020 -KHK plan-8 C34 0.020 -KHK plan-8 C35 0.020 -KHK plan-8 C36 0.020 -KHK plan-8 H63 0.020 -KHK plan-8 H64 0.020 -KHK plan-8 H65 0.020 -KHK plan-8 N37 0.020 -KHK plan-9 C39 0.020 -KHK plan-9 C40 0.020 -KHK plan-9 C41 0.020 -KHK plan-9 C42 0.020 -KHK plan-9 C43 0.020 -KHK plan-9 C44 0.020 -KHK plan-9 C47 0.020 -KHK plan-9 H66 0.020 -KHK plan-9 H67 0.020 -KHK plan-9 H68 0.020 -KHK plan-9 N38 0.020 -KHK plan-10 C41 0.020 -KHK plan-10 C42 0.020 -KHK plan-10 C43 0.020 -KHK plan-10 C44 0.020 -KHK plan-10 C45 0.020 -KHK plan-10 C46 0.020 -KHK plan-10 C47 0.020 -KHK plan-10 C49 0.020 -KHK plan-10 H69 0.020 -KHK plan-10 H70 0.020 -KHK plan-10 N38 0.020 -KHK plan-10 N48 0.020 -KHK plan-11 C43 0.020 -KHK plan-11 C45 0.020 -KHK plan-11 C46 0.020 -KHK plan-11 C47 0.020 -KHK plan-11 C49 0.020 -KHK plan-11 C50 0.020 -KHK plan-11 C51 0.020 -KHK plan-11 H71 0.020 -KHK plan-11 H72 0.020 -KHK plan-11 H73 0.020 -KHK plan-11 N48 0.020 -KHK plan-12 C01 0.020 -KHK plan-12 N74 0.020 -KHK plan-12 O75 0.020 -KHK plan-12 O76 0.020 +KHK plan-13 RU19 0.060 +KHK plan-13 N38 0.060 +KHK plan-13 C39 0.060 +KHK plan-13 C43 0.060 +KHK plan-14 RU19 0.060 +KHK plan-14 N15 0.060 +KHK plan-14 C16 0.060 +KHK plan-14 C14 0.060 +KHK plan-15 RU19 0.060 +KHK plan-15 N20 0.060 +KHK plan-15 C17 0.060 +KHK plan-15 C21 0.060 +KHK plan-16 RU19 0.060 +KHK plan-16 N48 0.060 +KHK plan-16 C47 0.060 +KHK plan-16 C51 0.060 +KHK plan-17 RU19 0.060 +KHK plan-17 N24 0.060 +KHK plan-17 C25 0.060 +KHK plan-17 C28 0.060 +KHK plan-18 RU19 0.060 +KHK plan-18 N37 0.060 +KHK plan-18 C35 0.060 +KHK plan-18 C36 0.060 +KHK plan-1 C08 0.020 +KHK plan-1 C11 0.020 +KHK plan-1 C12 0.020 +KHK plan-1 C13 0.020 +KHK plan-1 C14 0.020 +KHK plan-1 C16 0.020 +KHK plan-1 C17 0.020 +KHK plan-1 H54 0.020 +KHK plan-1 H55 0.020 +KHK plan-1 H56 0.020 +KHK plan-1 N15 0.020 +KHK plan-2 C01 0.020 +KHK plan-2 C02 0.020 +KHK plan-2 C03 0.020 +KHK plan-2 C04 0.020 +KHK plan-2 C05 0.020 +KHK plan-2 C06 0.020 +KHK plan-2 H52 0.020 +KHK plan-2 H53 0.020 +KHK plan-2 H77 0.020 +KHK plan-2 N07 0.020 +KHK plan-2 N10 0.020 +KHK plan-2 N74 0.020 +KHK plan-3 C03 0.020 +KHK plan-3 C04 0.020 +KHK plan-3 C05 0.020 +KHK plan-3 C06 0.020 +KHK plan-3 C08 0.020 +KHK plan-3 C09 0.020 +KHK plan-3 C11 0.020 +KHK plan-3 C18 0.020 +KHK plan-3 N07 0.020 +KHK plan-3 N10 0.020 +KHK plan-4 C08 0.020 +KHK plan-4 C09 0.020 +KHK plan-4 C11 0.020 +KHK plan-4 C12 0.020 +KHK plan-4 C16 0.020 +KHK plan-4 C17 0.020 +KHK plan-4 C18 0.020 +KHK plan-4 C23 0.020 +KHK plan-4 N07 0.020 +KHK plan-4 N10 0.020 +KHK plan-4 N15 0.020 +KHK plan-4 N20 0.020 +KHK plan-5 C09 0.020 +KHK plan-5 C16 0.020 +KHK plan-5 C17 0.020 +KHK plan-5 C18 0.020 +KHK plan-5 C21 0.020 +KHK plan-5 C22 0.020 +KHK plan-5 C23 0.020 +KHK plan-5 H57 0.020 +KHK plan-5 H78 0.020 +KHK plan-5 H79 0.020 +KHK plan-5 N20 0.020 +KHK plan-6 C25 0.020 +KHK plan-6 C26 0.020 +KHK plan-6 C27 0.020 +KHK plan-6 C28 0.020 +KHK plan-6 C29 0.020 +KHK plan-6 C30 0.020 +KHK plan-6 C36 0.020 +KHK plan-6 H58 0.020 +KHK plan-6 H59 0.020 +KHK plan-6 H60 0.020 +KHK plan-6 N24 0.020 +KHK plan-7 C27 0.020 +KHK plan-7 C28 0.020 +KHK plan-7 C29 0.020 +KHK plan-7 C30 0.020 +KHK plan-7 C31 0.020 +KHK plan-7 C32 0.020 +KHK plan-7 C33 0.020 +KHK plan-7 C36 0.020 +KHK plan-7 H61 0.020 +KHK plan-7 H62 0.020 +KHK plan-7 N24 0.020 +KHK plan-7 N37 0.020 +KHK plan-8 C28 0.020 +KHK plan-8 C31 0.020 +KHK plan-8 C32 0.020 +KHK plan-8 C33 0.020 +KHK plan-8 C34 0.020 +KHK plan-8 C35 0.020 +KHK plan-8 C36 0.020 +KHK plan-8 H63 0.020 +KHK plan-8 H64 0.020 +KHK plan-8 H65 0.020 +KHK plan-8 N37 0.020 +KHK plan-9 C39 0.020 +KHK plan-9 C40 0.020 +KHK plan-9 C41 0.020 +KHK plan-9 C42 0.020 +KHK plan-9 C43 0.020 +KHK plan-9 C44 0.020 +KHK plan-9 C47 0.020 +KHK plan-9 H66 0.020 +KHK plan-9 H67 0.020 +KHK plan-9 H68 0.020 +KHK plan-9 N38 0.020 +KHK plan-10 C41 0.020 +KHK plan-10 C42 0.020 +KHK plan-10 C43 0.020 +KHK plan-10 C44 0.020 +KHK plan-10 C45 0.020 +KHK plan-10 C46 0.020 +KHK plan-10 C47 0.020 +KHK plan-10 C49 0.020 +KHK plan-10 H69 0.020 +KHK plan-10 H70 0.020 +KHK plan-10 N38 0.020 +KHK plan-10 N48 0.020 +KHK plan-11 C43 0.020 +KHK plan-11 C45 0.020 +KHK plan-11 C46 0.020 +KHK plan-11 C47 0.020 +KHK plan-11 C49 0.020 +KHK plan-11 C50 0.020 +KHK plan-11 C51 0.020 +KHK plan-11 H71 0.020 +KHK plan-11 H72 0.020 +KHK plan-11 H73 0.020 +KHK plan-11 N48 0.020 +KHK plan-12 C01 0.020 +KHK plan-12 N74 0.020 +KHK plan-12 O75 0.020 +KHK plan-12 O76 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -771,14 +763,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KHK acedrg 290 "dictionary generator" -KHK acedrg_database 12 "data source" -KHK rdkit 2019.09.1 "Chemoinformatics tool" -KHK servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KHK servalcat 0.4.62 'optimization tool' +KHK acedrg 311 'dictionary generator' +KHK 'acedrg_database' 12 'data source' +KHK rdkit 2019.09.1 'Chemoinformatics tool' +KHK servalcat 0.4.93 'optimization tool' +KHK metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KHN.cif b/k/KHN.cif index 4d817133da..41a743531f 100644 --- a/k/KHN.cif +++ b/k/KHN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KHN KHN "Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)" NON-POLYMER 78 53 . data_comp_KHN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,85 +20,85 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KHN RU RU RU RU 0.00 -0.568 -8.441 9.639 -KHN C12 C12 C CR16 0 3.674 -9.777 11.422 -KHN C17 C17 C CR66 0 1.161 -6.977 11.229 -KHN C18 C18 C CR66 0 1.763 -6.003 12.073 -KHN C22 C22 C CR16 0 -0.097 -4.575 11.616 -KHN C23 C23 C CR16 0 1.096 -4.785 12.251 -KHN C25 C25 C CR16 0 -2.835 -6.974 8.121 -KHN C26 C26 C CR16 0 -4.150 -6.501 8.029 -KHN C27 C27 C CR16 0 -5.007 -6.764 9.045 -KHN C28 C28 C CR66 0 -3.228 -7.936 10.172 -KHN C29 C29 C CR66 0 -4.571 -7.497 10.158 -KHN C30 C30 C CR16 0 -5.430 -7.804 11.258 -KHN C01 C01 C CR16 0 7.207 -6.200 15.340 -KHN C02 C02 C CR16 0 6.568 -4.972 15.540 -KHN C03 C03 C CR16 0 5.381 -4.685 14.946 -KHN C04 C04 C CR6 0 6.651 -7.149 14.535 -KHN C05 C05 C CR66 0 5.398 -6.894 13.886 -KHN C06 C06 C CR66 0 4.759 -5.640 14.099 -KHN C08 C08 C CR66 0 3.688 -7.532 12.520 -KHN C09 C09 C CR66 0 3.041 -6.279 12.728 -KHN C11 C11 C CR66 0 3.070 -8.535 11.652 -KHN C13 C13 C CR16 0 3.055 -10.680 10.602 -KHN C14 C14 C CR16 0 1.832 -10.330 10.017 -KHN C16 C16 C CR66 0 1.828 -8.267 11.015 -KHN C21 C21 C CR16 0 -0.615 -5.592 10.803 -KHN C31 C31 C CR16 0 -4.988 -8.505 12.309 -KHN C32 C32 C CR66 0 -3.640 -8.973 12.373 -KHN C33 C33 C CR16 0 -3.150 -9.709 13.462 -KHN C34 C34 C CR16 0 -1.862 -10.130 13.471 -KHN C35 C35 C CR16 0 -1.045 -9.813 12.378 -KHN C36 C36 C CR66 0 -2.749 -8.696 11.312 -KHN C39 C39 C CR16 0 0.869 -6.681 7.533 -KHN C40 C40 C CR16 0 1.322 -6.444 6.229 -KHN C41 C41 C CR16 0 1.123 -7.400 5.289 -KHN C42 C42 C CR66 0 0.475 -8.595 5.631 -KHN C43 C43 C CR66 0 0.049 -8.754 6.969 -KHN C44 C44 C CR16 0 0.238 -9.637 4.683 -KHN C45 C45 C CR16 0 -0.383 -10.769 5.036 -KHN C46 C46 C CR66 0 -0.834 -10.980 6.375 -KHN C47 C47 C CR66 0 -0.624 -9.981 7.352 -KHN C49 C49 C CR16 0 -1.487 -12.156 6.772 -KHN C50 C50 C CR16 0 -1.893 -12.304 8.056 -KHN C51 C51 C CR16 0 -1.647 -11.265 8.962 -KHN N07 N07 N NRD6 0 4.849 -7.815 13.100 -KHN N10 N10 N NRD6 0 3.575 -5.346 13.510 -KHN N15 N15 N NRD6 0 1.223 -9.169 10.204 -KHN N20 N20 N NRD6 0 -0.021 -6.760 10.604 -KHN N24 N24 N NRD6 0 -2.370 -7.669 9.149 -KHN N37 N37 N NRD6 0 -1.455 -9.120 11.326 -KHN N38 N38 N NRD6 0 0.252 -7.791 7.910 -KHN N48 N48 N NRD6 0 -1.035 -10.134 8.641 -KHN N66 N66 N NH0 1 7.335 -8.432 14.336 -KHN O67 O67 O O 0 8.252 -8.476 13.529 -KHN O68 O68 O OC -1 6.954 -9.394 14.986 -KHN H54 H54 H H 0 4.497 -9.995 11.825 -KHN H79 H79 H H 0 -0.564 -3.765 11.720 -KHN H57 H57 H H 0 1.459 -4.112 12.802 -KHN H58 H58 H H 0 -2.245 -6.787 7.412 -KHN H59 H59 H H 0 -4.431 -6.011 7.276 -KHN H60 H60 H H 0 -5.896 -6.457 9.005 -KHN H61 H61 H H 0 -6.323 -7.506 11.239 -KHN H69 H69 H H 0 8.031 -6.368 15.767 -KHN H52 H52 H H 0 6.968 -4.334 16.097 -KHN H53 H53 H H 0 4.965 -3.851 15.094 -KHN H55 H55 H H 0 3.442 -11.521 10.433 -KHN H56 H56 H H 0 1.416 -10.959 9.454 -KHN H78 H78 H H 0 -1.436 -5.437 10.371 -KHN H62 H62 H H 0 -5.574 -8.694 13.021 -KHN H63 H63 H H 0 -3.719 -9.910 14.184 -KHN H64 H64 H H 0 -1.522 -10.625 14.196 -KHN H65 H65 H H 0 -0.151 -10.108 12.392 -KHN H70 H70 H H 0 1.011 -6.013 8.180 -KHN H71 H71 H H 0 1.756 -5.637 6.012 -KHN H72 H72 H H 0 1.419 -7.263 4.406 -KHN H73 H73 H H 0 0.526 -9.522 3.793 -KHN H74 H74 H H 0 -0.527 -11.441 4.391 -KHN H75 H75 H H 0 -1.641 -12.840 6.145 -KHN H76 H76 H H 0 -2.333 -13.088 8.335 -KHN H77 H77 H H 0 -1.932 -11.375 9.852 +KHN RU RU RU RU 0.00 -0.626 -8.450 9.674 +KHN C12 C12 C CR16 0 3.652 -9.797 11.419 +KHN C17 C17 C CR66 0 1.150 -6.997 11.295 +KHN C18 C18 C CR66 0 1.769 -6.018 12.110 +KHN C22 C22 C CR16 0 -0.113 -4.606 11.690 +KHN C23 C23 C CR16 0 1.099 -4.802 12.295 +KHN C25 C25 C CR16 0 -2.880 -6.956 8.166 +KHN C26 C26 C CR16 0 -4.191 -6.474 8.048 +KHN C27 C27 C CR16 0 -5.078 -6.746 9.039 +KHN C28 C28 C CR66 0 -3.336 -7.939 10.191 +KHN C29 C29 C CR66 0 -4.674 -7.495 10.155 +KHN C30 C30 C CR16 0 -5.554 -7.818 11.236 +KHN C01 C01 C CR16 0 7.308 -6.165 15.225 +KHN C02 C02 C CR16 0 6.661 -4.943 15.427 +KHN C03 C03 C CR16 0 5.459 -4.674 14.862 +KHN C04 C04 C CR6 0 6.755 -7.147 14.447 +KHN C05 C05 C CR66 0 5.471 -6.898 13.825 +KHN C06 C06 C CR66 0 4.828 -5.644 14.044 +KHN C08 C08 C CR66 0 3.708 -7.543 12.508 +KHN C09 C09 C CR66 0 3.066 -6.290 12.728 +KHN C11 C11 C CR66 0 3.064 -8.551 11.665 +KHN C13 C13 C CR16 0 3.001 -10.699 10.621 +KHN C14 C14 C CR16 0 1.760 -10.344 10.074 +KHN C16 C16 C CR66 0 1.808 -8.282 11.069 +KHN C21 C21 C CR16 0 -0.647 -5.634 10.901 +KHN C31 C31 C CR16 0 -5.131 -8.537 12.287 +KHN C32 C32 C CR66 0 -3.783 -9.009 12.367 +KHN C33 C33 C CR16 0 -3.301 -9.763 13.448 +KHN C34 C34 C CR16 0 -2.009 -10.180 13.461 +KHN C35 C35 C CR16 0 -1.181 -9.842 12.382 +KHN C36 C36 C CR66 0 -2.879 -8.715 11.324 +KHN C39 C39 C CR16 0 0.870 -6.695 7.608 +KHN C40 C40 C CR16 0 1.409 -6.455 6.336 +KHN C41 C41 C CR16 0 1.276 -7.409 5.380 +KHN C42 C42 C CR66 0 0.609 -8.608 5.675 +KHN C43 C43 C CR66 0 0.098 -8.765 6.981 +KHN C44 C44 C CR16 0 0.432 -9.656 4.717 +KHN C45 C45 C CR16 0 -0.212 -10.789 5.037 +KHN C46 C46 C CR66 0 -0.747 -10.993 6.348 +KHN C47 C47 C CR66 0 -0.597 -9.987 7.326 +KHN C49 C49 C CR16 0 -1.427 -12.162 6.723 +KHN C50 C50 C CR16 0 -1.910 -12.291 7.985 +KHN C51 C51 C CR16 0 -1.715 -11.241 8.892 +KHN N07 N07 N NRD6 0 4.886 -7.820 13.055 +KHN N10 N10 N NRD6 0 3.626 -5.355 13.488 +KHN N15 N15 N NRD6 1 1.167 -9.178 10.282 +KHN N20 N20 N NRD6 1 -0.049 -6.799 10.700 +KHN N24 N24 N NRD6 1 -2.449 -7.666 9.198 +KHN N37 N37 N NRD6 1 -1.586 -9.132 11.340 +KHN N38 N38 N NRD6 1 0.232 -7.808 7.937 +KHN N48 N48 N NRD6 1 -1.081 -10.118 8.589 +KHN N66 N66 N NH0 1 7.482 -8.422 14.266 +KHN O67 O67 O O 0 8.560 -8.573 14.825 +KHN O68 O68 O OC -1 6.990 -9.295 13.565 +KHN H54 H54 H H 0 4.487 -10.019 11.794 +KHN H79 H79 H H 0 -0.581 -3.797 11.800 +KHN H57 H57 H H 0 1.474 -4.122 12.829 +KHN H58 H58 H H 0 -2.270 -6.764 7.475 +KHN H59 H59 H H 0 -4.450 -5.973 7.295 +KHN H60 H60 H H 0 -5.963 -6.432 8.981 +KHN H61 H61 H H 0 -6.447 -7.519 11.206 +KHN H69 H69 H H 0 8.142 -6.305 15.639 +KHN H52 H52 H H 0 7.069 -4.295 15.966 +KHN H53 H53 H H 0 5.039 -3.842 15.011 +KHN H55 H55 H H 0 3.377 -11.543 10.441 +KHN H56 H56 H H 0 1.321 -10.971 9.528 +KHN H78 H78 H H 0 -1.480 -5.489 10.490 +KHN H62 H62 H H 0 -5.730 -8.737 12.986 +KHN H63 H63 H H 0 -3.875 -9.979 14.162 +KHN H64 H64 H H 0 -1.675 -10.687 14.180 +KHN H65 H65 H H 0 -0.286 -10.135 12.398 +KHN H70 H70 H H 0 0.966 -6.029 8.265 +KHN H71 H71 H H 0 1.854 -5.647 6.150 +KHN H72 H72 H H 0 1.630 -7.270 4.519 +KHN H73 H73 H H 0 0.775 -9.546 3.847 +KHN H74 H74 H H 0 -0.316 -11.465 4.389 +KHN H75 H75 H H 0 -1.546 -12.855 6.097 +KHN H76 H76 H H 0 -2.367 -13.071 8.247 +KHN H77 H77 H H 0 -2.052 -11.337 9.765 loop_ _chem_comp_acedrg.comp_id @@ -194,12 +193,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KHN N38 RU SING n 2.07 0.06 2.07 0.06 -KHN N48 RU SING n 2.07 0.06 2.07 0.06 -KHN N24 RU SING n 2.07 0.06 2.07 0.06 -KHN RU N15 SING n 2.07 0.06 2.07 0.06 -KHN RU N20 SING n 2.07 0.06 2.07 0.06 -KHN RU N37 SING n 2.07 0.06 2.07 0.06 +KHN N38 RU SINGLE n 2.07 0.06 2.07 0.06 +KHN N48 RU SINGLE n 2.07 0.06 2.07 0.06 +KHN N24 RU SINGLE n 2.07 0.06 2.07 0.06 +KHN RU N15 SINGLE n 2.07 0.06 2.07 0.06 +KHN RU N20 SINGLE n 2.07 0.06 2.07 0.06 +KHN RU N37 SINGLE n 2.07 0.06 2.07 0.06 KHN C44 C45 DOUBLE y 1.341 0.0158 1.341 0.0158 KHN C42 C44 SINGLE y 1.430 0.0157 1.430 0.0157 KHN C45 C46 SINGLE y 1.430 0.0157 1.430 0.0157 @@ -294,158 +293,170 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KHN C13 C12 C11 119.240 1.50 -KHN C13 C12 H54 120.391 1.50 -KHN C11 C12 H54 120.369 1.50 -KHN N20 C17 C16 117.460 1.50 -KHN N20 C17 C18 122.586 1.50 -KHN C16 C17 C18 119.954 1.50 -KHN C17 C18 C23 118.239 1.50 -KHN C17 C18 C09 120.424 1.50 -KHN C23 C18 C09 121.337 1.50 -KHN C21 C22 C23 118.678 1.50 -KHN C21 C22 H79 120.472 1.50 -KHN C23 C22 H79 120.850 1.50 -KHN C22 C23 C18 119.240 1.50 -KHN C22 C23 H57 120.391 1.50 -KHN C18 C23 H57 120.369 1.50 -KHN C26 C25 N24 124.025 1.50 -KHN C26 C25 H58 118.192 1.50 -KHN N24 C25 H58 117.783 1.50 -KHN C25 C26 C27 118.847 1.50 -KHN C25 C26 H59 120.469 1.50 -KHN C27 C26 H59 120.684 1.50 -KHN C26 C27 C29 119.906 1.50 -KHN C26 C27 H60 120.215 1.50 -KHN C29 C27 H60 119.879 1.50 -KHN N24 C28 C29 122.294 1.50 -KHN N24 C28 C36 118.538 1.50 -KHN C29 C28 C36 119.168 1.50 -KHN C27 C29 C28 117.382 1.50 -KHN C27 C29 C30 122.953 1.50 -KHN C28 C29 C30 119.665 1.50 -KHN C29 C30 C31 121.167 1.50 -KHN C29 C30 H61 119.198 1.50 -KHN C31 C30 H61 119.635 1.50 -KHN C04 C01 C02 119.866 1.50 -KHN C04 C01 H69 120.362 1.50 -KHN C02 C01 H69 119.772 1.50 -KHN C03 C02 C01 121.211 1.50 -KHN C03 C02 H52 119.489 1.50 -KHN C01 C02 H52 119.300 1.50 -KHN C06 C03 C02 120.578 1.50 -KHN C06 C03 H53 119.433 1.53 -KHN C02 C03 H53 119.989 1.50 -KHN C05 C04 N66 120.559 3.00 -KHN C05 C04 C01 119.370 1.54 -KHN N66 C04 C01 120.072 1.50 -KHN N07 C05 C06 120.962 1.50 -KHN N07 C05 C04 119.866 2.62 -KHN C06 C05 C04 119.172 1.50 -KHN N10 C06 C05 120.962 1.50 -KHN N10 C06 C03 119.234 1.50 -KHN C05 C06 C03 119.803 1.50 -KHN C11 C08 C09 119.623 1.50 -KHN C11 C08 N07 118.670 1.50 -KHN C09 C08 N07 121.707 1.50 -KHN C18 C09 C08 119.623 1.50 -KHN C18 C09 N10 118.670 1.50 -KHN C08 C09 N10 121.707 1.50 -KHN C16 C11 C12 118.239 1.50 -KHN C16 C11 C08 120.424 1.50 -KHN C12 C11 C08 121.337 1.50 -KHN C14 C13 C12 118.678 1.50 -KHN C14 C13 H55 120.472 1.50 -KHN C12 C13 H55 120.850 1.50 -KHN N15 C14 C13 124.071 1.50 -KHN N15 C14 H56 117.760 1.50 -KHN C13 C14 H56 118.169 1.50 -KHN N15 C16 C17 117.460 1.50 -KHN N15 C16 C11 122.586 1.50 -KHN C17 C16 C11 119.954 1.50 -KHN N20 C21 C22 124.071 1.50 -KHN N20 C21 H78 117.760 1.50 -KHN C22 C21 H78 118.169 1.50 -KHN C30 C31 C32 121.167 1.50 -KHN C30 C31 H62 119.635 1.50 -KHN C32 C31 H62 119.198 1.50 -KHN C36 C32 C31 119.660 1.50 -KHN C36 C32 C33 117.387 1.50 -KHN C31 C32 C33 122.953 1.50 -KHN C32 C33 C34 119.906 1.50 -KHN C32 C33 H63 119.879 1.50 -KHN C34 C33 H63 120.215 1.50 -KHN C35 C34 C33 118.847 1.50 -KHN C35 C34 H64 120.469 1.50 -KHN C33 C34 H64 120.684 1.50 -KHN N37 C35 C34 124.025 1.50 -KHN N37 C35 H65 117.783 1.50 -KHN C34 C35 H65 118.192 1.50 -KHN C28 C36 N37 118.538 1.50 -KHN C28 C36 C32 119.168 1.50 -KHN N37 C36 C32 122.294 1.50 -KHN C40 C39 N38 124.025 1.50 -KHN C40 C39 H70 118.192 1.50 -KHN N38 C39 H70 117.783 1.50 -KHN C41 C40 C39 118.847 1.50 -KHN C41 C40 H71 120.684 1.50 -KHN C39 C40 H71 120.469 1.50 -KHN C42 C41 C40 119.906 1.50 -KHN C42 C41 H72 119.879 1.50 -KHN C40 C41 H72 120.215 1.50 -KHN C44 C42 C41 122.948 1.50 -KHN C44 C42 C43 119.665 1.50 -KHN C41 C42 C43 117.387 1.50 -KHN C42 C43 C47 119.168 1.50 -KHN C42 C43 N38 122.294 1.50 -KHN C47 C43 N38 118.538 1.50 -KHN C45 C44 C42 121.167 1.50 -KHN C45 C44 H73 119.635 1.50 -KHN C42 C44 H73 119.198 1.50 -KHN C44 C45 C46 121.167 1.50 -KHN C44 C45 H74 119.635 1.50 -KHN C46 C45 H74 119.198 1.50 -KHN C45 C46 C49 122.948 1.50 -KHN C45 C46 C47 119.665 1.50 -KHN C49 C46 C47 117.387 1.50 -KHN C46 C47 C43 119.168 1.50 -KHN C46 C47 N48 122.294 1.50 -KHN C43 C47 N48 118.538 1.50 -KHN C46 C49 C50 119.906 1.50 -KHN C46 C49 H75 119.879 1.50 -KHN C50 C49 H75 120.215 1.50 -KHN C49 C50 C51 118.847 1.50 -KHN C49 C50 H76 120.684 1.50 -KHN C51 C50 H76 120.469 1.50 -KHN C50 C51 N48 124.025 1.50 -KHN C50 C51 H77 118.192 1.50 -KHN N48 C51 H77 117.783 1.50 -KHN C08 N07 C05 117.968 1.50 -KHN C09 N10 C06 116.692 1.50 -KHN C14 N15 C16 117.185 1.50 -KHN C21 N20 C17 117.185 1.50 -KHN C25 N24 C28 117.541 1.50 -KHN C36 N37 C35 117.541 1.50 -KHN C43 N38 C39 117.541 1.50 -KHN C47 N48 C51 117.541 1.50 -KHN O68 N66 C04 118.081 1.50 -KHN O68 N66 O67 123.837 1.50 -KHN C04 N66 O67 118.081 1.50 -KHN N15 RU N37 90.003 2.689 -KHN N15 RU N20 90.003 2.689 -KHN N15 RU N38 90.003 2.689 -KHN N15 RU N48 90.003 2.689 -KHN N15 RU N24 180.0 3.121 -KHN N37 RU N20 90.003 2.689 -KHN N37 RU N38 180.0 3.121 -KHN N37 RU N48 90.003 2.689 -KHN N37 RU N24 90.003 2.689 -KHN N20 RU N38 90.003 2.689 -KHN N20 RU N48 180.0 3.121 -KHN N20 RU N24 90.003 2.689 -KHN N38 RU N48 90.003 2.689 -KHN N38 RU N24 90.003 2.689 -KHN N48 RU N24 90.003 2.689 +KHN RU N38 C43 121.2295 5.0 +KHN RU N38 C39 121.2295 5.0 +KHN RU N48 C47 121.2295 5.0 +KHN RU N48 C51 121.2295 5.0 +KHN RU N24 C25 121.2295 5.0 +KHN RU N24 C28 121.2295 5.0 +KHN RU N15 C14 121.4075 5.0 +KHN RU N15 C16 121.4075 5.0 +KHN RU N20 C21 121.4075 5.0 +KHN RU N20 C17 121.4075 5.0 +KHN RU N37 C36 121.2295 5.0 +KHN RU N37 C35 121.2295 5.0 +KHN C13 C12 C11 119.240 1.50 +KHN C13 C12 H54 120.391 1.50 +KHN C11 C12 H54 120.369 1.50 +KHN N20 C17 C16 117.460 1.50 +KHN N20 C17 C18 122.586 1.50 +KHN C16 C17 C18 119.954 1.50 +KHN C17 C18 C23 118.239 1.50 +KHN C17 C18 C09 120.424 1.50 +KHN C23 C18 C09 121.337 1.50 +KHN C21 C22 C23 118.678 1.50 +KHN C21 C22 H79 120.472 1.50 +KHN C23 C22 H79 120.850 1.50 +KHN C22 C23 C18 119.240 1.50 +KHN C22 C23 H57 120.391 1.50 +KHN C18 C23 H57 120.369 1.50 +KHN C26 C25 N24 124.025 1.50 +KHN C26 C25 H58 118.192 1.50 +KHN N24 C25 H58 117.783 1.50 +KHN C25 C26 C27 118.847 1.50 +KHN C25 C26 H59 120.469 1.50 +KHN C27 C26 H59 120.684 1.50 +KHN C26 C27 C29 119.906 1.50 +KHN C26 C27 H60 120.215 1.50 +KHN C29 C27 H60 119.879 1.50 +KHN N24 C28 C29 122.294 1.50 +KHN N24 C28 C36 118.538 1.50 +KHN C29 C28 C36 119.168 1.50 +KHN C27 C29 C28 117.382 1.50 +KHN C27 C29 C30 122.953 1.50 +KHN C28 C29 C30 119.665 1.50 +KHN C29 C30 C31 121.167 1.50 +KHN C29 C30 H61 119.198 1.50 +KHN C31 C30 H61 119.635 1.50 +KHN C04 C01 C02 119.866 1.50 +KHN C04 C01 H69 120.362 1.50 +KHN C02 C01 H69 119.772 1.50 +KHN C03 C02 C01 121.211 1.50 +KHN C03 C02 H52 119.489 1.50 +KHN C01 C02 H52 119.300 1.50 +KHN C06 C03 C02 120.578 1.50 +KHN C06 C03 H53 119.433 1.53 +KHN C02 C03 H53 119.989 1.50 +KHN C05 C04 N66 120.559 3.00 +KHN C05 C04 C01 119.370 1.54 +KHN N66 C04 C01 120.072 1.50 +KHN N07 C05 C06 120.962 1.50 +KHN N07 C05 C04 119.866 2.62 +KHN C06 C05 C04 119.172 1.50 +KHN N10 C06 C05 120.962 1.50 +KHN N10 C06 C03 119.234 1.50 +KHN C05 C06 C03 119.803 1.50 +KHN C11 C08 C09 119.623 1.50 +KHN C11 C08 N07 118.670 1.50 +KHN C09 C08 N07 121.707 1.50 +KHN C18 C09 C08 119.623 1.50 +KHN C18 C09 N10 118.670 1.50 +KHN C08 C09 N10 121.707 1.50 +KHN C16 C11 C12 118.239 1.50 +KHN C16 C11 C08 120.424 1.50 +KHN C12 C11 C08 121.337 1.50 +KHN C14 C13 C12 118.678 1.50 +KHN C14 C13 H55 120.472 1.50 +KHN C12 C13 H55 120.850 1.50 +KHN N15 C14 C13 124.071 1.50 +KHN N15 C14 H56 117.760 1.50 +KHN C13 C14 H56 118.169 1.50 +KHN N15 C16 C17 117.460 1.50 +KHN N15 C16 C11 122.586 1.50 +KHN C17 C16 C11 119.954 1.50 +KHN N20 C21 C22 124.071 1.50 +KHN N20 C21 H78 117.760 1.50 +KHN C22 C21 H78 118.169 1.50 +KHN C30 C31 C32 121.167 1.50 +KHN C30 C31 H62 119.635 1.50 +KHN C32 C31 H62 119.198 1.50 +KHN C36 C32 C31 119.660 1.50 +KHN C36 C32 C33 117.387 1.50 +KHN C31 C32 C33 122.953 1.50 +KHN C32 C33 C34 119.906 1.50 +KHN C32 C33 H63 119.879 1.50 +KHN C34 C33 H63 120.215 1.50 +KHN C35 C34 C33 118.847 1.50 +KHN C35 C34 H64 120.469 1.50 +KHN C33 C34 H64 120.684 1.50 +KHN N37 C35 C34 124.025 1.50 +KHN N37 C35 H65 117.783 1.50 +KHN C34 C35 H65 118.192 1.50 +KHN C28 C36 N37 118.538 1.50 +KHN C28 C36 C32 119.168 1.50 +KHN N37 C36 C32 122.294 1.50 +KHN C40 C39 N38 124.025 1.50 +KHN C40 C39 H70 118.192 1.50 +KHN N38 C39 H70 117.783 1.50 +KHN C41 C40 C39 118.847 1.50 +KHN C41 C40 H71 120.684 1.50 +KHN C39 C40 H71 120.469 1.50 +KHN C42 C41 C40 119.906 1.50 +KHN C42 C41 H72 119.879 1.50 +KHN C40 C41 H72 120.215 1.50 +KHN C44 C42 C41 122.948 1.50 +KHN C44 C42 C43 119.665 1.50 +KHN C41 C42 C43 117.387 1.50 +KHN C42 C43 C47 119.168 1.50 +KHN C42 C43 N38 122.294 1.50 +KHN C47 C43 N38 118.538 1.50 +KHN C45 C44 C42 121.167 1.50 +KHN C45 C44 H73 119.635 1.50 +KHN C42 C44 H73 119.198 1.50 +KHN C44 C45 C46 121.167 1.50 +KHN C44 C45 H74 119.635 1.50 +KHN C46 C45 H74 119.198 1.50 +KHN C45 C46 C49 122.948 1.50 +KHN C45 C46 C47 119.665 1.50 +KHN C49 C46 C47 117.387 1.50 +KHN C46 C47 C43 119.168 1.50 +KHN C46 C47 N48 122.294 1.50 +KHN C43 C47 N48 118.538 1.50 +KHN C46 C49 C50 119.906 1.50 +KHN C46 C49 H75 119.879 1.50 +KHN C50 C49 H75 120.215 1.50 +KHN C49 C50 C51 118.847 1.50 +KHN C49 C50 H76 120.684 1.50 +KHN C51 C50 H76 120.469 1.50 +KHN C50 C51 N48 124.025 1.50 +KHN C50 C51 H77 118.192 1.50 +KHN N48 C51 H77 117.783 1.50 +KHN C08 N07 C05 117.968 1.50 +KHN C09 N10 C06 116.692 1.50 +KHN C14 N15 C16 117.185 1.50 +KHN C21 N20 C17 117.185 1.50 +KHN C25 N24 C28 117.541 1.50 +KHN C36 N37 C35 117.541 1.50 +KHN C43 N38 C39 117.541 1.50 +KHN C47 N48 C51 117.541 1.50 +KHN O68 N66 C04 118.081 1.50 +KHN O68 N66 O67 123.837 1.50 +KHN C04 N66 O67 118.081 1.50 +KHN N38 RU N48 90.0 2.69 +KHN N38 RU N24 90.0 2.69 +KHN N38 RU N15 90.0 2.69 +KHN N38 RU N20 90.0 2.69 +KHN N38 RU N37 180.0 3.12 +KHN N48 RU N24 90.0 2.69 +KHN N48 RU N15 90.0 2.69 +KHN N48 RU N20 180.0 3.12 +KHN N48 RU N37 90.0 2.69 +KHN N24 RU N15 180.0 3.12 +KHN N24 RU N20 90.0 2.69 +KHN N24 RU N37 90.0 2.69 +KHN N15 RU N20 90.0 2.69 +KHN N15 RU N37 90.0 2.69 +KHN N20 RU N37 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -457,114 +468,95 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KHN const_189 C16 C11 C12 C13 0.000 0.0 1 -KHN const_192 C08 C11 C12 H54 0.000 0.0 1 -KHN const_49 C11 C12 C13 C14 0.000 0.0 1 -KHN const_52 H54 C12 C13 H55 0.000 0.0 1 -KHN const_99 C29 C30 C31 C32 0.000 0.0 1 -KHN const_102 H61 C30 C31 H62 0.000 0.0 1 -KHN const_201 C04 C01 C02 C03 0.000 0.0 1 -KHN const_204 H69 C01 C02 H52 0.000 0.0 1 -KHN const_sp2_sp2_1 C02 C01 C04 C05 0.000 0.0 1 -KHN const_sp2_sp2_4 H69 C01 C04 N66 0.000 0.0 1 -KHN const_17 C01 C02 C03 C06 0.000 0.0 1 -KHN const_20 H52 C02 C03 H53 0.000 0.0 1 -KHN const_13 C02 C03 C06 C05 0.000 0.0 1 -KHN const_16 H53 C03 C06 N10 0.000 0.0 1 -KHN const_sp2_sp2_5 C01 C04 C05 C06 0.000 0.0 1 -KHN const_sp2_sp2_8 N66 C04 C05 N07 0.000 0.0 1 -KHN sp2_sp2_197 C05 C04 N66 O68 180.000 5.0 2 -KHN sp2_sp2_200 C01 C04 N66 O67 180.000 5.0 2 -KHN const_sp2_sp2_9 N07 C05 C06 N10 0.000 0.0 1 -KHN const_12 C04 C05 C06 C03 0.000 0.0 1 -KHN const_21 C06 C05 N07 C08 0.000 0.0 1 -KHN const_31 C05 C06 N10 C09 0.000 0.0 1 -KHN const_25 C11 C08 C09 C18 0.000 0.0 1 -KHN const_28 N07 C08 C09 N10 0.000 0.0 1 -KHN const_41 C09 C08 C11 C16 0.000 0.0 1 -KHN const_44 N07 C08 C11 C12 0.000 0.0 1 -KHN const_23 C09 C08 N07 C05 0.000 0.0 1 -KHN const_29 C08 C09 N10 C06 0.000 0.0 1 -KHN const_37 C12 C11 C16 N15 0.000 0.0 1 -KHN const_40 C08 C11 C16 C17 0.000 0.0 1 -KHN const_185 N20 C17 C18 C23 0.000 0.0 1 -KHN const_188 C16 C17 C18 C09 0.000 0.0 1 -KHN const_33 C11 C16 C17 C18 0.000 0.0 1 -KHN const_36 N15 C16 C17 N20 0.000 0.0 1 -KHN const_61 C18 C17 N20 C21 0.000 0.0 1 -KHN const_53 C12 C13 C14 N15 0.000 0.0 1 -KHN const_56 H55 C13 C14 H56 0.000 0.0 1 -KHN const_57 C13 C14 N15 C16 0.000 0.0 1 -KHN const_59 C11 C16 N15 C14 0.000 0.0 1 -KHN const_63 C22 C21 N20 C17 0.000 0.0 1 -KHN const_103 C30 C31 C32 C36 0.000 0.0 1 -KHN const_106 H62 C31 C32 C33 0.000 0.0 1 -KHN const_193 C36 C32 C33 C34 0.000 0.0 1 -KHN const_196 C31 C32 C33 H63 0.000 0.0 1 -KHN const_107 C31 C32 C36 C28 0.000 0.0 1 -KHN const_110 C33 C32 C36 N37 0.000 0.0 1 -KHN const_119 C32 C33 C34 C35 0.000 0.0 1 -KHN const_122 H63 C33 C34 H64 0.000 0.0 1 -KHN const_115 C33 C34 C35 N37 0.000 0.0 1 -KHN const_118 H64 C34 C35 H65 0.000 0.0 1 -KHN const_113 C34 C35 N37 C36 0.000 0.0 1 -KHN const_111 C32 C36 N37 C35 0.000 0.0 1 -KHN const_45 C08 C09 C18 C17 0.000 0.0 1 -KHN const_48 N10 C09 C18 C23 0.000 0.0 1 -KHN const_73 C17 C18 C23 C22 0.000 0.0 1 -KHN const_76 C09 C18 C23 H57 0.000 0.0 1 -KHN const_123 N38 C39 C40 C41 0.000 0.0 1 -KHN const_126 H70 C39 C40 H71 0.000 0.0 1 -KHN const_177 C40 C39 N38 C43 0.000 0.0 1 -KHN const_127 C39 C40 C41 C42 0.000 0.0 1 -KHN const_130 H71 C40 C41 H72 0.000 0.0 1 -KHN const_131 C40 C41 C42 C43 0.000 0.0 1 -KHN const_134 H72 C41 C42 C44 0.000 0.0 1 -KHN const_135 C44 C42 C43 C47 0.000 0.0 1 -KHN const_138 C41 C42 C43 N38 0.000 0.0 1 -KHN const_141 C43 C42 C44 C45 0.000 0.0 1 -KHN const_144 C41 C42 C44 H73 0.000 0.0 1 -KHN const_157 C42 C43 C47 C46 0.000 0.0 1 -KHN const_160 N38 C43 C47 N48 0.000 0.0 1 -KHN const_139 C42 C43 N38 C39 0.000 0.0 1 -KHN const_145 C42 C44 C45 C46 0.000 0.0 1 -KHN const_148 H73 C44 C45 H74 0.000 0.0 1 -KHN const_149 C44 C45 C46 C47 0.000 0.0 1 -KHN const_152 H74 C45 C46 C49 0.000 0.0 1 -KHN const_153 C45 C46 C47 C43 0.000 0.0 1 -KHN const_156 C49 C46 C47 N48 0.000 0.0 1 -KHN const_161 C47 C46 C49 C50 0.000 0.0 1 -KHN const_164 C45 C46 C49 H75 0.000 0.0 1 -KHN const_175 C46 C47 N48 C51 0.000 0.0 1 -KHN const_165 C46 C49 C50 C51 0.000 0.0 1 -KHN const_168 H75 C49 C50 H76 0.000 0.0 1 -KHN const_65 N20 C21 C22 C23 0.000 0.0 1 -KHN const_68 H78 C21 C22 H79 0.000 0.0 1 -KHN const_69 C21 C22 C23 C18 0.000 0.0 1 -KHN const_72 H79 C22 C23 H57 0.000 0.0 1 -KHN const_169 C49 C50 C51 N48 0.000 0.0 1 -KHN const_172 H76 C50 C51 H77 0.000 0.0 1 -KHN const_173 C50 C51 N48 C47 0.000 0.0 1 -KHN const_179 C26 C25 N24 C28 0.000 0.0 1 -KHN const_77 N24 C25 C26 C27 0.000 0.0 1 -KHN const_80 H58 C25 C26 H59 0.000 0.0 1 -KHN const_81 C25 C26 C27 C29 0.000 0.0 1 -KHN const_84 H59 C26 C27 H60 0.000 0.0 1 -KHN const_85 C26 C27 C29 C28 0.000 0.0 1 -KHN const_88 H60 C27 C29 C30 0.000 0.0 1 -KHN const_181 C29 C28 C36 C32 0.000 0.0 1 -KHN const_184 N24 C28 C36 N37 0.000 0.0 1 -KHN const_93 C29 C28 N24 C25 0.000 0.0 1 -KHN const_89 N24 C28 C29 C27 0.000 0.0 1 -KHN const_92 C36 C28 C29 C30 0.000 0.0 1 -KHN const_95 C28 C29 C30 C31 0.000 0.0 1 -KHN const_98 C27 C29 C30 H61 0.000 0.0 1 +KHN const_0 C16 C11 C12 C13 0.000 0.0 1 +KHN const_1 C11 C12 C13 C14 0.000 0.0 1 +KHN const_2 C29 C30 C31 C32 0.000 0.0 1 +KHN const_3 C04 C01 C02 C03 0.000 0.0 1 +KHN const_4 C02 C01 C04 N66 180.000 0.0 1 +KHN const_5 C01 C02 C03 C06 0.000 0.0 1 +KHN const_6 C02 C03 C06 N10 180.000 0.0 1 +KHN const_7 N66 C04 C05 N07 0.000 0.0 1 +KHN sp2_sp2_1 C05 C04 N66 O68 180.000 5.0 2 +KHN const_8 N07 C05 C06 N10 0.000 0.0 1 +KHN const_9 C06 C05 N07 C08 0.000 0.0 1 +KHN const_10 C05 C06 N10 C09 0.000 0.0 1 +KHN const_11 C11 C08 C09 C18 0.000 0.0 1 +KHN const_12 C09 C08 C11 C16 0.000 0.0 1 +KHN const_13 C11 C08 N07 C05 180.000 0.0 1 +KHN const_14 C18 C09 N10 C06 180.000 0.0 1 +KHN const_15 C12 C11 C16 N15 0.000 0.0 1 +KHN const_16 N20 C17 C18 C23 0.000 0.0 1 +KHN const_17 N15 C16 C17 N20 0.000 0.0 1 +KHN const_18 C16 C17 N20 C21 180.000 0.0 1 +KHN const_19 C12 C13 C14 N15 0.000 0.0 1 +KHN const_20 C13 C14 N15 C16 0.000 0.0 1 +KHN const_21 C17 C16 N15 C14 180.000 0.0 1 +KHN const_22 C22 C21 N20 C17 0.000 0.0 1 +KHN const_23 C30 C31 C32 C36 0.000 0.0 1 +KHN const_24 C36 C32 C33 C34 0.000 0.0 1 +KHN const_25 C31 C32 C36 C28 0.000 0.0 1 +KHN const_26 C32 C33 C34 C35 0.000 0.0 1 +KHN const_27 C33 C34 C35 N37 0.000 0.0 1 +KHN const_28 C34 C35 N37 C36 0.000 0.0 1 +KHN const_29 C28 C36 N37 C35 180.000 0.0 1 +KHN const_30 C08 C09 C18 C17 0.000 0.0 1 +KHN const_31 C17 C18 C23 C22 0.000 0.0 1 +KHN const_32 N38 C39 C40 C41 0.000 0.0 1 +KHN const_33 C40 C39 N38 C43 0.000 0.0 1 +KHN const_34 C39 C40 C41 C42 0.000 0.0 1 +KHN const_35 C40 C41 C42 C44 180.000 0.0 1 +KHN const_36 C44 C42 C43 C47 0.000 0.0 1 +KHN const_37 C41 C42 C44 C45 180.000 0.0 1 +KHN const_38 C42 C43 C47 C46 0.000 0.0 1 +KHN const_39 C42 C43 N38 C39 0.000 0.0 1 +KHN const_40 C42 C44 C45 C46 0.000 0.0 1 +KHN const_41 C44 C45 C46 C49 180.000 0.0 1 +KHN const_42 C45 C46 C47 C43 0.000 0.0 1 +KHN const_43 C45 C46 C49 C50 180.000 0.0 1 +KHN const_44 C46 C47 N48 C51 0.000 0.0 1 +KHN const_45 C46 C49 C50 C51 0.000 0.0 1 +KHN const_46 N20 C21 C22 C23 0.000 0.0 1 +KHN const_47 C21 C22 C23 C18 0.000 0.0 1 +KHN const_48 C49 C50 C51 N48 0.000 0.0 1 +KHN const_49 C50 C51 N48 C47 0.000 0.0 1 +KHN const_50 C26 C25 N24 C28 0.000 0.0 1 +KHN const_51 N24 C25 C26 C27 0.000 0.0 1 +KHN const_52 C25 C26 C27 C29 0.000 0.0 1 +KHN const_53 C26 C27 C29 C28 0.000 0.0 1 +KHN const_54 N24 C28 C36 N37 0.000 0.0 1 +KHN const_55 C29 C28 N24 C25 0.000 0.0 1 +KHN const_56 N24 C28 C29 C27 0.000 0.0 1 +KHN const_57 C27 C29 C30 C31 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +KHN plan-13 RU 0.060 +KHN plan-13 N38 0.060 +KHN plan-13 C43 0.060 +KHN plan-13 C39 0.060 +KHN plan-14 RU 0.060 +KHN plan-14 N48 0.060 +KHN plan-14 C47 0.060 +KHN plan-14 C51 0.060 +KHN plan-15 RU 0.060 +KHN plan-15 N24 0.060 +KHN plan-15 C25 0.060 +KHN plan-15 C28 0.060 +KHN plan-16 RU 0.060 +KHN plan-16 N15 0.060 +KHN plan-16 C14 0.060 +KHN plan-16 C16 0.060 +KHN plan-17 RU 0.060 +KHN plan-17 N20 0.060 +KHN plan-17 C21 0.060 +KHN plan-17 C17 0.060 +KHN plan-18 RU 0.060 +KHN plan-18 N37 0.060 +KHN plan-18 C36 0.060 +KHN plan-18 C35 0.060 KHN plan-1 C08 0.020 KHN plan-1 C11 0.020 KHN plan-1 C12 0.020 @@ -771,14 +763,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KHN acedrg 290 "dictionary generator" -KHN acedrg_database 12 "data source" -KHN rdkit 2019.09.1 "Chemoinformatics tool" -KHN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KHN servalcat 0.4.62 'optimization tool' +KHN acedrg 311 'dictionary generator' +KHN 'acedrg_database' 12 'data source' +KHN rdkit 2019.09.1 'Chemoinformatics tool' +KHN servalcat 0.4.93 'optimization tool' +KHN metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KK5.cif b/k/KK5.cif index c56614bbb2..ea2db93469 100644 --- a/k/KK5.cif +++ b/k/KK5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KK5 KK5 "Zn-substituted alpha-Keggin" NON-POLYMER 40 40 . data_comp_KK5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KK5 W12 W12 W W 11.00 31.890 57.556 26.426 -KK5 W13 W13 W W 11.00 30.140 57.000 29.041 -KK5 W14 W14 W W 11.00 30.123 59.209 25.603 -KK5 W15 W15 W W 11.00 28.382 58.651 28.193 -KK5 W16 W16 W W 11.00 29.404 58.968 30.514 -KK5 W17 W17 W W 11.00 32.387 59.986 30.808 -KK5 W18 W18 W W 11.00 33.801 60.441 28.704 -KK5 W19 W19 W W 11.00 32.557 59.966 25.833 -KK5 W20 W20 W W 10.00 29.150 61.623 27.410 -KK5 W21 W21 W W 10.00 30.159 61.957 29.728 -KK5 W22 W22 W W 10.00 31.567 62.407 27.624 -KK5 ZN1 ZN1 ZN ZN 8.00 33.757 57.145 29.545 -KK5 O40 O40 O O -2 32.359 56.048 25.696 -KK5 O41 O41 O O -2 30.853 56.654 27.492 -KK5 O42 O42 O O -2 29.960 55.286 29.281 -KK5 O43 O43 O O -2 30.674 57.613 25.180 -KK5 O44 O44 O O -2 28.530 56.926 28.379 -KK5 O45 O45 O O -2 29.535 57.236 30.660 -KK5 O46 O46 O O -2 33.066 58.352 25.414 -KK5 O47 O47 O O -2 31.324 59.977 24.600 -KK5 O48 O48 O O -2 29.114 59.125 24.189 -KK5 O49 O49 O O -2 28.795 58.536 26.505 -KK5 O50 O50 O O -2 26.729 58.356 27.736 -KK5 O51 O51 O O -2 27.806 58.858 29.825 -KK5 O52 O52 O O -2 28.652 58.953 32.083 -KK5 O53 O53 O O -2 30.939 59.161 31.311 -KK5 O54 O54 O O -2 32.719 60.327 32.482 -KK5 O55 O55 O O -2 33.885 60.786 30.412 -KK5 O56 O56 O O -2 35.371 61.173 28.540 -KK5 O57 O57 O O -2 33.842 60.082 27.002 -KK5 O58 O58 O O -2 33.670 60.536 24.623 -KK5 O59 O59 O OP -1 31.365 59.178 26.831 -KK5 O60 O60 O OP -1 29.983 58.738 28.887 -KK5 O61 O61 O OP -1 32.356 59.563 29.119 -KK5 O62 O62 O O 0 30.583 61.113 28.260 -KK5 O63 O63 O O -2 29.391 60.753 25.923 -KK5 O64 O64 O O -2 28.079 60.332 27.869 -KK5 O65 O65 O O -2 29.272 60.704 30.548 -KK5 O66 O66 O O -2 31.480 61.468 30.748 -KK5 O67 O67 O O -2 33.101 61.988 28.328 -KK5 O68 O68 O O -2 32.197 61.630 26.198 -KK5 O69 O69 O O -2 30.127 62.926 26.790 -KK5 O70 O70 O O -2 27.786 62.403 26.662 -KK5 O71 O71 O O -2 28.741 62.490 28.865 -KK5 O72 O72 O O -2 29.682 63.045 30.999 -KK5 O73 O73 O O -2 31.138 63.250 29.088 -KK5 O74 O74 O O -2 32.308 63.883 27.075 -KK5 O75 O75 O O -2 33.158 57.222 27.574 -KK5 O76 O76 O O -2 31.739 56.770 29.696 -KK5 O77 O77 O O -2 33.208 58.466 31.027 -KK5 O78 O78 O O -2 34.607 58.915 28.928 -KK5 P2 P2 P P 0 31.071 59.647 28.274 +KK5 W12 W12 W W 11.00 31.910 57.525 26.614 +KK5 W13 W13 W W 11.00 30.281 57.007 29.025 +KK5 W14 W14 W W 11.00 30.017 59.218 25.703 +KK5 W15 W15 W W 11.00 28.390 58.703 28.115 +KK5 W16 W16 W W 11.00 29.443 59.055 30.557 +KK5 W19 W19 W W 11.00 32.556 60.050 25.937 +KK5 W17 W17 W W 11.00 32.268 59.933 30.831 +KK5 W18 W18 W W 11.00 33.748 60.402 28.635 +KK5 W20 W20 W W 10.00 29.101 61.486 27.380 +KK5 W21 W21 W W 10.00 30.175 61.826 29.826 +KK5 W22 W22 W W 10.00 31.655 62.298 27.634 +KK5 ZN1 ZN1 ZN ZN 8.00 33.677 57.227 29.555 +KK5 O40 O40 O O -1 32.409 56.058 25.824 +KK5 O41 O41 O O -2 30.842 56.466 27.476 +KK5 O42 O42 O O -1 30.051 55.307 29.314 +KK5 O43 O43 O O -2 30.687 57.649 25.388 +KK5 O44 O44 O O -2 28.672 57.011 28.370 +KK5 O45 O45 O O -2 29.557 57.323 30.571 +KK5 O46 O46 O O -2 32.951 58.406 25.539 +KK5 O47 O47 O O -2 31.294 59.911 24.754 +KK5 O48 O48 O O -1 29.073 59.066 24.250 +KK5 O49 O49 O O -2 28.722 58.339 26.452 +KK5 O50 O50 O O -1 26.740 58.329 27.707 +KK5 O51 O51 O O -2 27.908 58.833 29.778 +KK5 O52 O52 O O -1 28.626 58.976 32.091 +KK5 O53 O53 O O -2 30.893 59.117 31.514 +KK5 O54 O54 O O -1 32.661 60.340 32.476 +KK5 O55 O55 O O -2 33.747 60.702 30.345 +KK5 O56 O56 O O -1 35.304 61.177 28.556 +KK5 O57 O57 O O -2 33.976 60.098 26.939 +KK5 O58 O58 O O -1 33.627 60.574 24.669 +KK5 O59 O59 O OP -1 31.343 59.173 26.849 +KK5 O60 O60 O OP -1 29.951 58.730 28.911 +KK5 O61 O61 O OP -1 32.319 59.537 29.134 +KK5 O62 O62 O O 0 30.552 61.101 28.278 +KK5 O63 O63 O O -2 29.322 60.808 25.795 +KK5 O64 O64 O O -2 27.893 60.357 27.917 +KK5 O65 O65 O O -2 29.066 60.749 30.615 +KK5 O66 O66 O O -2 31.546 61.517 30.850 +KK5 O67 O67 O O -2 33.178 62.034 28.431 +KK5 O68 O68 O O -2 32.131 61.729 26.064 +KK5 O69 O69 O O -2 30.153 62.785 26.908 +KK5 O70 O70 O O -1 27.770 62.353 26.668 +KK5 O71 O71 O O -2 28.839 62.366 28.855 +KK5 O72 O72 O O -1 29.700 62.966 31.052 +KK5 O73 O73 O O -2 31.114 63.085 29.084 +KK5 O74 O74 O O -1 32.350 63.811 27.126 +KK5 O75 O75 O O -2 33.389 57.258 27.495 +KK5 O76 O76 O O -2 31.705 56.725 29.987 +KK5 O77 O77 O O -2 33.225 58.512 31.146 +KK5 O78 O78 O O -2 34.680 58.973 28.983 +KK5 P2 P2 P P 0 31.036 59.637 28.290 loop_ _chem_comp_acedrg.comp_id @@ -129,76 +128,76 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KK5 O40 W12 DOUB n 1.74 0.03 1.74 0.03 -KK5 O41 W12 SING n 1.74 0.03 1.74 0.03 -KK5 O41 W13 SING n 1.74 0.03 1.74 0.03 -KK5 O42 W13 DOUB n 1.74 0.03 1.74 0.03 -KK5 O43 W12 SING n 1.74 0.03 1.74 0.03 -KK5 O43 W14 SING n 1.74 0.03 1.74 0.03 -KK5 O44 W13 SING n 1.74 0.03 1.74 0.03 -KK5 O44 W15 SING n 1.74 0.03 1.74 0.03 -KK5 O45 W13 SING n 1.74 0.03 1.74 0.03 -KK5 O45 W16 SING n 1.74 0.03 1.74 0.03 -KK5 O46 W12 SING n 1.74 0.03 1.74 0.03 -KK5 O46 W19 SING n 1.74 0.03 1.74 0.03 -KK5 O47 W14 SING n 1.74 0.03 1.74 0.03 -KK5 O47 W19 SING n 1.74 0.03 1.74 0.03 -KK5 O48 W14 DOUB n 1.74 0.03 1.74 0.03 -KK5 O49 W14 SING n 1.74 0.03 1.74 0.03 -KK5 O49 W15 SING n 1.74 0.03 1.74 0.03 -KK5 O50 W15 DOUB n 1.74 0.03 1.74 0.03 -KK5 O51 W15 SING n 1.74 0.03 1.74 0.03 -KK5 O51 W16 SING n 1.74 0.03 1.74 0.03 -KK5 O52 W16 DOUB n 1.74 0.03 1.74 0.03 -KK5 O53 W16 SING n 1.74 0.03 1.74 0.03 -KK5 O53 W17 SING n 1.74 0.03 1.74 0.03 -KK5 O54 W17 DOUB n 1.74 0.03 1.74 0.03 -KK5 O55 W17 SING n 1.74 0.03 1.74 0.03 -KK5 O55 W18 SING n 1.74 0.03 1.74 0.03 -KK5 O56 W18 DOUB n 1.74 0.03 1.74 0.03 -KK5 O57 W18 SING n 1.74 0.03 1.74 0.03 -KK5 O57 W19 SING n 1.74 0.03 1.74 0.03 -KK5 O58 W19 DOUB n 1.74 0.03 1.74 0.03 -KK5 O59 W12 SING n 1.74 0.03 1.74 0.03 -KK5 O59 W14 SING n 1.74 0.03 1.74 0.03 -KK5 O59 W19 SING n 1.74 0.03 1.74 0.03 -KK5 O60 W13 SING n 1.74 0.03 1.74 0.03 -KK5 O60 W15 SING n 1.74 0.03 1.74 0.03 -KK5 O60 W16 SING n 1.74 0.03 1.74 0.03 -KK5 O61 W17 SING n 1.74 0.03 1.74 0.03 -KK5 O61 W18 SING n 1.74 0.03 1.74 0.03 -KK5 O62 W20 SING n 1.74 0.03 1.74 0.03 -KK5 O62 W21 DOUB n 1.74 0.03 1.74 0.03 -KK5 O62 W22 SING n 1.74 0.03 1.74 0.03 -KK5 O63 W14 SING n 1.74 0.03 1.74 0.03 -KK5 O63 W20 SING n 1.74 0.03 1.74 0.03 -KK5 O64 W15 SING n 1.74 0.03 1.74 0.03 -KK5 O64 W20 SING n 1.74 0.03 1.74 0.03 -KK5 O65 W16 SING n 1.74 0.03 1.74 0.03 -KK5 O65 W21 SING n 1.74 0.03 1.74 0.03 -KK5 O66 W17 SING n 1.74 0.03 1.74 0.03 -KK5 O66 W21 SING n 1.74 0.03 1.74 0.03 -KK5 O67 W18 SING n 1.74 0.03 1.74 0.03 -KK5 O67 W22 SING n 1.74 0.03 1.74 0.03 -KK5 O68 W19 SING n 1.74 0.03 1.74 0.03 -KK5 O68 W22 SING n 1.74 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O67 89.68 7.0 +KK5 O55 W18 O78 89.68 7.0 +KK5 O56 W18 O57 89.68 7.0 +KK5 O56 W18 O61 168.94 8.32 +KK5 O56 W18 O67 89.68 7.0 +KK5 O56 W18 O78 89.68 7.0 +KK5 O57 W18 O61 89.68 7.0 +KK5 O57 W18 O67 89.68 7.0 +KK5 O57 W18 O78 89.68 7.0 +KK5 O61 W18 O67 89.68 7.0 +KK5 O61 W18 O78 89.68 7.0 +KK5 O67 W18 O78 168.32 7.43 +KK5 O46 W19 O47 89.68 7.0 +KK5 O46 W19 O57 89.68 7.0 +KK5 O46 W19 O58 89.68 7.0 +KK5 O46 W19 O59 89.68 7.0 +KK5 O46 W19 O68 168.94 8.32 +KK5 O47 W19 O57 168.94 8.32 +KK5 O47 W19 O58 89.68 7.0 +KK5 O47 W19 O59 89.68 7.0 +KK5 O47 W19 O68 89.68 7.0 +KK5 O57 W19 O58 89.68 7.0 +KK5 O57 W19 O59 89.68 7.0 +KK5 O57 W19 O68 89.68 7.0 +KK5 O58 W19 O59 168.32 7.43 +KK5 O58 W19 O68 89.68 7.0 +KK5 O59 W19 O68 89.68 7.0 +KK5 O62 W20 O63 89.68 7.0 +KK5 O62 W20 O64 89.68 7.0 +KK5 O62 W20 O69 89.68 7.0 +KK5 O62 W20 O70 168.94 8.32 +KK5 O62 W20 O71 89.68 7.0 +KK5 O63 W20 O64 89.68 7.0 +KK5 O63 W20 O69 89.68 7.0 +KK5 O63 W20 O70 89.68 7.0 +KK5 O63 W20 O71 168.94 8.32 +KK5 O64 W20 O69 168.32 7.43 +KK5 O64 W20 O70 89.68 7.0 +KK5 O64 W20 O71 89.68 7.0 +KK5 O69 W20 O70 89.68 7.0 +KK5 O69 W20 O71 89.68 7.0 +KK5 O70 W20 O71 89.68 7.0 +KK5 O62 W21 O65 89.68 7.0 +KK5 O62 W21 O66 89.68 7.0 +KK5 O62 W21 O71 89.68 7.0 +KK5 O62 W21 O72 168.94 8.32 +KK5 O62 W21 O73 89.68 7.0 +KK5 O65 W21 O66 89.68 7.0 +KK5 O65 W21 O71 89.68 7.0 +KK5 O65 W21 O72 89.68 7.0 +KK5 O65 W21 O73 168.94 8.32 +KK5 O66 W21 O71 168.32 7.43 +KK5 O66 W21 O72 89.68 7.0 +KK5 O66 W21 O73 89.68 7.0 +KK5 O71 W21 O72 89.68 7.0 +KK5 O71 W21 O73 89.68 7.0 +KK5 O72 W21 O73 89.68 7.0 +KK5 O62 W22 O67 89.68 7.0 +KK5 O62 W22 O68 89.68 7.0 +KK5 O62 W22 O69 89.68 7.0 +KK5 O62 W22 O73 89.68 7.0 +KK5 O62 W22 O74 168.94 8.32 +KK5 O67 W22 O68 89.68 7.0 +KK5 O67 W22 O69 168.94 8.32 +KK5 O67 W22 O73 89.68 7.0 +KK5 O67 W22 O74 89.68 7.0 +KK5 O68 W22 O69 89.68 7.0 +KK5 O68 W22 O73 168.32 7.43 +KK5 O68 W22 O74 89.68 7.0 +KK5 O69 W22 O73 89.68 7.0 +KK5 O69 W22 O74 89.68 7.0 +KK5 O73 W22 O74 89.68 7.0 +KK5 O75 ZN1 O76 77.75 5.0 +KK5 O75 ZN1 O77 124.87 5.0 +KK5 O75 ZN1 O78 77.59 5.0 +KK5 O76 ZN1 O77 77.76 5.0 KK5 O76 ZN1 O78 124.25 5.0 -KK5 O76 ZN1 O77 77.764 5.0 -KK5 O78 ZN1 O77 76.919 5.0 +KK5 O77 ZN1 O78 76.92 5.0 loop_ _chem_comp_chir.comp_id @@ -415,14 +448,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KK5 acedrg 290 "dictionary generator" -KK5 acedrg_database 12 "data source" -KK5 rdkit 2019.09.1 "Chemoinformatics tool" -KK5 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KK5 servalcat 0.4.62 'optimization tool' +KK5 acedrg 311 'dictionary generator' +KK5 'acedrg_database' 12 'data source' +KK5 rdkit 2019.09.1 'Chemoinformatics tool' +KK5 servalcat 0.4.93 'optimization tool' +KK5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KKC.cif b/k/KKC.cif new file mode 100644 index 0000000000..5637bc2577 --- /dev/null +++ b/k/KKC.cif @@ -0,0 +1,649 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KKC KKC . NON-POLYMER 73 48 . + +data_comp_KKC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KKC IR2 IR2 IR IR 2.00 -0.030 6.359 1.440 +KKC C10 C10 C CR16 0 4.219 5.284 -0.533 +KKC C13 C13 C CR6 0 1.698 4.147 2.094 +KKC C15 C15 C CR16 0 1.353 2.339 3.658 +KKC C17 C17 C CR6 0 0.180 2.929 4.058 +KKC C20 C20 C CR6 0 -1.194 6.160 -1.362 +KKC C21 C21 C CR16 0 -1.608 5.600 -2.571 +KKC C22 C22 C CR16 0 -1.579 4.227 -2.720 +KKC C24 C24 C CR16 0 -0.763 4.058 -0.519 +KKC C11 C11 C CR16 0 3.593 6.443 -0.914 +KKC C12 C12 C CR16 0 2.410 6.775 -0.302 +KKC C14 C14 C CR6 0 2.110 2.948 2.677 +KKC C16 C16 C CR16 0 -2.933 7.575 4.293 +KKC C18 C18 C CR16 0 -0.241 4.111 3.495 +KKC C19 C19 C CR6 -1 0.509 4.729 2.508 +KKC C23 C23 C CR6 0 -1.154 3.415 -1.678 +KKC C25 C25 C CR6 0 -1.175 7.626 -1.078 +KKC C02 C02 C CR5 0 1.367 1.403 -1.889 +KKC C03 C03 C CH2 0 2.370 0.955 -2.909 +KKC C04 C04 C CH2 0 1.562 0.617 -4.143 +KKC C05 C05 C CR6 0 -1.771 7.326 3.562 +KKC C06 C06 C CR16 0 1.907 7.847 3.256 +KKC C07 C07 C CR6 -1 0.603 7.455 3.012 +KKC C08 C08 C CR6 0 2.443 4.887 1.028 +KKC C09 C09 C CR16 0 3.648 4.494 0.444 +KKC C26 C26 C CR16 0 -1.643 8.602 -1.963 +KKC C27 C27 C CR16 0 -4.140 7.079 3.841 +KKC C28 C28 C CR16 0 -1.573 9.930 -1.601 +KKC C29 C29 C CR16 0 -1.040 10.269 -0.385 +KKC C30 C30 C CR16 0 -0.592 9.262 0.435 +KKC C31 C31 C CR16 0 -4.177 6.352 2.679 +KKC C32 C32 C CR16 0 -3.000 6.144 2.003 +KKC C33 C33 C CR6 0 -0.393 7.795 3.914 +KKC C34 C34 C CR6 0 -0.056 8.519 5.058 +KKC C35 C35 C CR16 0 1.248 8.904 5.295 +KKC C36 C36 C CR6 0 2.220 8.562 4.388 +KKC C37 C37 C CR5 0 0.157 1.036 -3.824 +KKC C41 C41 C CH2 0 -1.106 1.910 -1.807 +KKC F01 F01 F F 0 3.257 2.319 2.324 +KKC F02 F02 F F 0 -0.571 2.335 5.023 +KKC F03 F03 F F 0 -0.972 8.884 5.987 +KKC F04 F04 F F 0 3.507 8.939 4.616 +KKC N01 N01 N NR5 0 0.115 1.455 -2.496 +KKC N37 N37 N NRD6 1 -1.815 6.615 2.417 +KKC N38 N38 N NRD6 1 1.830 6.025 0.646 +KKC N39 N39 N NRD6 1 -0.776 5.383 -0.344 +KKC N40 N40 N NRD6 1 -0.647 7.959 0.116 +KKC O01 O01 O O 0 -0.805 1.011 -4.601 +KKC O02 O02 O O 0 1.601 1.695 -0.710 +KKC H1 H1 H H 0 5.034 5.029 -0.934 +KKC H2 H2 H H 0 1.634 1.542 4.040 +KKC H3 H3 H H 0 -1.898 6.144 -3.284 +KKC H4 H4 H H 0 -1.856 3.841 -3.536 +KKC H5 H5 H H 0 -0.468 3.522 0.200 +KKC H6 H6 H H 0 3.965 6.998 -1.580 +KKC H7 H7 H H 0 1.977 7.571 -0.564 +KKC H8 H8 H H 0 -2.904 8.071 5.085 +KKC H9 H9 H H 0 -1.050 4.489 3.791 +KKC H10 H10 H H 0 3.007 1.666 -3.097 +KKC H11 H11 H H 0 2.857 0.175 -2.591 +KKC H12 H12 H H 0 1.895 1.102 -4.918 +KKC H13 H13 H H 0 1.600 -0.337 -4.331 +KKC H14 H14 H H 0 2.595 7.628 2.653 +KKC H15 H15 H H 0 4.072 3.703 0.707 +KKC H16 H16 H H 0 -2.010 8.362 -2.795 +KKC H17 H17 H H 0 -4.931 7.239 4.328 +KKC H18 H18 H H 0 -1.889 10.599 -2.187 +KKC H19 H19 H H 0 -0.981 11.171 -0.117 +KKC H20 H20 H H 0 -0.227 9.499 1.270 +KKC H21 H21 H H 0 -4.989 6.004 2.351 +KKC H22 H22 H H 0 -3.024 5.645 1.204 +KKC H23 H23 H H 0 1.463 9.386 6.057 +KKC H24 H24 H H 0 -1.137 1.507 -0.915 +KKC H25 H25 H H 0 -1.893 1.604 -2.302 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KKC C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +KKC C13 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +KKC C15 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +KKC C17 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +KKC C20 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +KKC C21 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} +KKC C22 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +KKC C24 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C11 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KKC C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +KKC C16 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +KKC C18 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +KKC C23 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CN[5]HH){1|C<3>,1|H<1>} +KKC C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +KKC C02 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +KKC C03 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +KKC C04 C[5](C[5]C[5]HH)(C[5]N[5]O)(H)2{1|C<4>,1|O<1>} +KKC C05 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +KKC C06 C[6a](C[6a]C[6a]F)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C07 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|F<1>} +KKC C08 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){1|F<1>,2|H<1>,3|C<3>} +KKC C09 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +KKC C26 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +KKC C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +KKC C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +KKC C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KKC C30 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +KKC C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +KKC C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]C[6a]){3|C<3>,3|H<1>} +KKC C34 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(F){1|F<1>,1|N<2>,2|C<3>} +KKC C35 C[6a](C[6a]C[6a]F)2(H){1|C<2>,1|C<3>,1|H<1>} +KKC C36 C[6a](C[6a]C[6a]H)2(F){1|C<3>,1|F<1>} +KKC C37 C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>} +KKC C41 C(C[6a]C[6a]2)(N[5]C[5]2)(H)2 +KKC F01 F(C[6a]C[6a]2) +KKC F02 F(C[6a]C[6a]2) +KKC F03 F(C[6a]C[6a]2) +KKC F04 F(C[6a]C[6a]2) +KKC N01 N[5](C[5]C[5]O)2(CC[6a]HH){4|H<1>} +KKC N37 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +KKC N38 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +KKC N39 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} +KKC N40 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KKC O01 O(C[5]C[5]N[5]) +KKC O02 O(C[5]C[5]N[5]) +KKC H1 H(C[6a]C[6a]2) +KKC H2 H(C[6a]C[6a]2) +KKC H3 H(C[6a]C[6a]2) +KKC H4 H(C[6a]C[6a]2) +KKC H5 H(C[6a]C[6a]N[6a]) +KKC H6 H(C[6a]C[6a]2) +KKC H7 H(C[6a]C[6a]N[6a]) +KKC H8 H(C[6a]C[6a]2) +KKC H9 H(C[6a]C[6a]2) +KKC H10 H(C[5]C[5]2H) +KKC H11 H(C[5]C[5]2H) +KKC H12 H(C[5]C[5]2H) +KKC H13 H(C[5]C[5]2H) +KKC H14 H(C[6a]C[6a]2) +KKC H15 H(C[6a]C[6a]2) +KKC H16 H(C[6a]C[6a]2) +KKC H17 H(C[6a]C[6a]2) +KKC H18 H(C[6a]C[6a]2) +KKC H19 H(C[6a]C[6a]2) +KKC H20 H(C[6a]C[6a]N[6a]) +KKC H21 H(C[6a]C[6a]2) +KKC H22 H(C[6a]C[6a]N[6a]) +KKC H23 H(C[6a]C[6a]2) +KKC H24 H(CC[6a]N[5]H) +KKC H25 H(CC[6a]N[5]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +KKC N39 IR2 SINGLE n 2.15 0.03 2.15 0.03 +KKC N40 IR2 SINGLE n 2.15 0.03 2.15 0.03 +KKC N38 IR2 SINGLE n 2.04 0.03 2.04 0.03 +KKC IR2 N37 SINGLE n 2.04 0.03 2.04 0.03 +KKC IR2 C19 SINGLE n 2.01 0.02 2.01 0.02 +KKC IR2 C07 SINGLE n 2.01 0.02 2.01 0.02 +KKC C37 O01 DOUBLE n 1.232 0.0175 1.232 0.0175 +KKC C04 C37 SINGLE n 1.500 0.0100 1.500 0.0100 +KKC C03 C04 SINGLE n 1.514 0.0100 1.514 0.0100 +KKC C37 N01 SINGLE n 1.389 0.0100 1.389 0.0100 +KKC C02 C03 SINGLE n 1.500 0.0100 1.500 0.0100 +KKC C21 C22 DOUBLE y 1.382 0.0100 1.382 0.0100 +KKC C22 C23 SINGLE y 1.392 0.0159 1.392 0.0159 +KKC C20 C21 SINGLE y 1.389 0.0100 1.389 0.0100 +KKC C02 N01 SINGLE n 1.389 0.0100 1.389 0.0100 +KKC C41 N01 SINGLE n 1.469 0.0100 1.469 0.0100 +KKC C26 C28 DOUBLE y 1.379 0.0146 1.379 0.0146 +KKC C25 C26 SINGLE y 1.384 0.0155 1.384 0.0155 +KKC C02 O02 DOUBLE n 1.232 0.0175 1.232 0.0175 +KKC C23 C41 SINGLE n 1.510 0.0100 1.510 0.0100 +KKC C24 C23 DOUBLE y 1.383 0.0100 1.383 0.0100 +KKC C28 C29 SINGLE y 1.373 0.0140 1.373 0.0140 +KKC C20 C25 SINGLE n 1.483 0.0121 1.483 0.0121 +KKC C20 N39 DOUBLE y 1.345 0.0100 1.345 0.0100 +KKC C10 C11 DOUBLE y 1.373 0.0140 1.373 0.0140 +KKC C11 C12 SINGLE y 1.376 0.0147 1.376 0.0147 +KKC C25 N40 DOUBLE y 1.344 0.0153 1.344 0.0153 +KKC C10 C09 SINGLE y 1.380 0.0125 1.380 0.0125 +KKC C12 N38 DOUBLE y 1.341 0.0161 1.341 0.0161 +KKC C24 N39 SINGLE y 1.335 0.0100 1.335 0.0100 +KKC C29 C30 DOUBLE y 1.376 0.0147 1.376 0.0147 +KKC C30 N40 SINGLE y 1.341 0.0174 1.341 0.0174 +KKC C08 C09 DOUBLE y 1.389 0.0116 1.389 0.0116 +KKC C08 N38 SINGLE y 1.348 0.0131 1.348 0.0131 +KKC C13 C08 SINGLE n 1.488 0.0100 1.488 0.0100 +KKC C32 N37 DOUBLE y 1.341 0.0161 1.341 0.0161 +KKC C31 C32 SINGLE y 1.376 0.0147 1.376 0.0147 +KKC C13 C19 DOUBLE y 1.391 0.0200 1.391 0.0200 +KKC C13 C14 SINGLE y 1.386 0.0104 1.386 0.0104 +KKC C05 N37 SINGLE y 1.348 0.0131 1.348 0.0131 +KKC C14 F01 SINGLE n 1.356 0.0143 1.356 0.0143 +KKC C18 C19 SINGLE y 1.391 0.0200 1.391 0.0200 +KKC C27 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +KKC C15 C14 DOUBLE y 1.378 0.0100 1.378 0.0100 +KKC C06 C07 DOUBLE y 1.391 0.0200 1.391 0.0200 +KKC C07 C33 SINGLE y 1.391 0.0200 1.391 0.0200 +KKC C06 C36 SINGLE y 1.376 0.0108 1.376 0.0108 +KKC C17 C18 DOUBLE y 1.376 0.0108 1.376 0.0108 +KKC C05 C33 SINGLE n 1.488 0.0100 1.488 0.0100 +KKC C16 C05 DOUBLE y 1.389 0.0116 1.389 0.0116 +KKC C15 C17 SINGLE y 1.372 0.0100 1.372 0.0100 +KKC C16 C27 SINGLE y 1.380 0.0125 1.380 0.0125 +KKC C33 C34 DOUBLE y 1.386 0.0104 1.386 0.0104 +KKC C17 F02 SINGLE n 1.360 0.0122 1.360 0.0122 +KKC C36 F04 SINGLE n 1.360 0.0122 1.360 0.0122 +KKC C35 C36 DOUBLE y 1.372 0.0100 1.372 0.0100 +KKC C34 C35 SINGLE y 1.378 0.0100 1.378 0.0100 +KKC C34 F03 SINGLE n 1.356 0.0143 1.356 0.0143 +KKC C10 H1 SINGLE n 1.085 0.0150 0.943 0.0195 +KKC C15 H2 SINGLE n 1.085 0.0150 0.927 0.0200 +KKC C21 H3 SINGLE n 1.085 0.0150 0.944 0.0130 +KKC C22 H4 SINGLE n 1.085 0.0150 0.944 0.0143 +KKC C24 H5 SINGLE n 1.085 0.0150 0.947 0.0200 +KKC C11 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +KKC C12 H7 SINGLE n 1.085 0.0150 0.944 0.0200 +KKC C16 H8 SINGLE n 1.085 0.0150 0.943 0.0188 +KKC C18 H9 SINGLE n 1.085 0.0150 0.943 0.0200 +KKC C03 H10 SINGLE n 1.092 0.0100 0.973 0.0180 +KKC C03 H11 SINGLE n 1.092 0.0100 0.973 0.0180 +KKC C04 H12 SINGLE n 1.092 0.0100 0.973 0.0180 +KKC C04 H13 SINGLE n 1.092 0.0100 0.973 0.0180 +KKC C06 H14 SINGLE n 1.085 0.0150 0.943 0.0200 +KKC C09 H15 SINGLE n 1.085 0.0150 0.943 0.0188 +KKC C26 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +KKC C27 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +KKC C28 H18 SINGLE n 1.085 0.0150 0.943 0.0195 +KKC C29 H19 SINGLE n 1.085 0.0150 0.943 0.0187 +KKC C30 H20 SINGLE n 1.085 0.0150 0.944 0.0200 +KKC C31 H21 SINGLE n 1.085 0.0150 0.943 0.0187 +KKC C32 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +KKC C35 H23 SINGLE n 1.085 0.0150 0.927 0.0200 +KKC C41 H24 SINGLE n 1.092 0.0100 0.979 0.0119 +KKC C41 H25 SINGLE n 1.092 0.0100 0.979 0.0119 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KKC IR2 N39 C20 121.1210 5.0 +KKC IR2 N39 C24 121.1210 5.0 +KKC IR2 N40 C25 121.2895 5.0 +KKC IR2 N40 C30 121.2895 5.0 +KKC IR2 N38 C12 121.0725 5.0 +KKC IR2 N38 C08 121.0725 5.0 +KKC IR2 N37 C32 121.0725 5.0 +KKC IR2 N37 C05 121.0725 5.0 +KKC IR2 C19 C13 119.6745 5.0 +KKC IR2 C19 C18 119.6745 5.0 +KKC IR2 C07 C06 119.6745 5.0 +KKC IR2 C07 C33 119.6745 5.0 +KKC C11 C10 C09 119.268 1.50 +KKC C11 C10 H1 120.459 1.50 +KKC C09 C10 H1 120.272 1.50 +KKC C08 C13 C19 119.575 1.87 +KKC C08 C13 C14 119.775 1.50 +KKC C19 C13 C14 120.651 2.08 +KKC C14 C15 C17 117.517 1.50 +KKC C14 C15 H2 121.154 1.50 +KKC C17 C15 H2 121.329 1.50 +KKC C18 C17 C15 119.875 1.50 +KKC C18 C17 F02 120.542 2.71 +KKC C15 C17 F02 119.583 1.50 +KKC C21 C20 C25 121.498 1.50 +KKC C21 C20 N39 121.756 1.50 +KKC C25 C20 N39 116.745 1.50 +KKC C22 C21 C20 119.004 1.50 +KKC C22 C21 H3 120.511 1.50 +KKC C20 C21 H3 120.485 1.50 +KKC C21 C22 C23 120.542 1.50 +KKC C21 C22 H4 119.594 1.50 +KKC C23 C22 H4 119.865 1.50 +KKC C23 C24 N39 124.292 1.50 +KKC C23 C24 H5 117.915 1.50 +KKC N39 C24 H5 117.792 1.50 +KKC C10 C11 C12 118.490 1.50 +KKC C10 C11 H6 120.818 1.50 +KKC C12 C11 H6 120.683 1.50 +KKC C11 C12 N38 123.660 1.50 +KKC C11 C12 H7 118.470 1.50 +KKC N38 C12 H7 117.868 1.86 +KKC C13 C14 F01 120.735 1.50 +KKC C13 C14 C15 120.656 1.61 +KKC F01 C14 C15 118.608 1.50 +KKC C05 C16 C27 119.290 1.50 +KKC C05 C16 H8 120.202 1.50 +KKC C27 C16 H8 120.508 1.50 +KKC C19 C18 C17 120.651 2.08 +KKC C19 C18 H9 120.364 1.50 +KKC C17 C18 H9 118.985 1.50 +KKC C13 C19 C18 120.651 3.00 +KKC C22 C23 C41 121.845 1.50 +KKC C22 C23 C24 116.647 1.50 +KKC C41 C23 C24 121.508 1.56 +KKC C26 C25 C20 121.334 1.50 +KKC C26 C25 N40 122.085 1.50 +KKC C20 C25 N40 116.581 1.50 +KKC C03 C02 N01 108.256 1.50 +KKC C03 C02 O02 127.255 2.53 +KKC N01 C02 O02 124.489 1.50 +KKC C04 C03 C02 105.304 1.50 +KKC C04 C03 H10 110.857 1.50 +KKC C04 C03 H11 110.857 1.50 +KKC C02 C03 H10 110.633 1.50 +KKC C02 C03 H11 110.633 1.50 +KKC H10 C03 H11 108.814 1.50 +KKC C37 C04 C03 105.304 1.50 +KKC C37 C04 H12 110.633 1.50 +KKC C37 C04 H13 110.633 1.50 +KKC C03 C04 H12 110.857 1.50 +KKC C03 C04 H13 110.857 1.50 +KKC H12 C04 H13 108.814 1.50 +KKC N37 C05 C33 116.843 1.81 +KKC N37 C05 C16 121.448 1.50 +KKC C33 C05 C16 121.708 1.50 +KKC C07 C06 C36 120.651 2.08 +KKC C07 C06 H14 120.364 1.50 +KKC C36 C06 H14 118.985 1.50 +KKC C06 C07 C33 120.651 3.00 +KKC C09 C08 N38 121.448 1.50 +KKC C09 C08 C13 121.708 1.50 +KKC N38 C08 C13 116.843 1.81 +KKC C10 C09 C08 119.290 1.50 +KKC C10 C09 H15 120.508 1.50 +KKC C08 C09 H15 120.202 1.50 +KKC C28 C26 C25 119.060 1.50 +KKC C28 C26 H16 120.573 1.50 +KKC C25 C26 H16 120.367 1.50 +KKC C31 C27 C16 119.268 1.50 +KKC C31 C27 H17 120.459 1.50 +KKC C16 C27 H17 120.272 1.50 +KKC C26 C28 C29 119.277 1.50 +KKC C26 C28 H18 120.268 1.50 +KKC C29 C28 H18 120.455 1.50 +KKC C28 C29 C30 118.494 1.50 +KKC C28 C29 H19 120.818 1.50 +KKC C30 C29 H19 120.683 1.50 +KKC C29 C30 N40 123.665 1.50 +KKC C29 C30 H20 118.470 1.50 +KKC N40 C30 H20 117.868 1.86 +KKC C32 C31 C27 118.490 1.50 +KKC C32 C31 H21 120.683 1.50 +KKC C27 C31 H21 120.818 1.50 +KKC N37 C32 C31 123.660 1.50 +KKC N37 C32 H22 117.868 1.86 +KKC C31 C32 H22 118.470 1.50 +KKC C07 C33 C05 119.575 1.87 +KKC C07 C33 C34 120.651 2.08 +KKC C05 C33 C34 119.775 1.50 +KKC C33 C34 C35 120.656 1.61 +KKC C33 C34 F03 120.735 1.50 +KKC C35 C34 F03 118.608 1.50 +KKC C36 C35 C34 117.517 1.50 +KKC C36 C35 H23 121.329 1.50 +KKC C34 C35 H23 121.154 1.50 +KKC C06 C36 F04 120.542 2.71 +KKC C06 C36 C35 119.875 1.50 +KKC F04 C36 C35 119.583 1.50 +KKC O01 C37 C04 127.255 2.53 +KKC O01 C37 N01 124.489 1.50 +KKC C04 C37 N01 108.256 1.50 +KKC N01 C41 C23 112.614 2.48 +KKC N01 C41 H24 108.988 1.50 +KKC N01 C41 H25 108.988 1.50 +KKC C23 C41 H24 108.957 1.50 +KKC C23 C41 H25 108.957 1.50 +KKC H24 C41 H25 107.948 1.50 +KKC C37 N01 C02 112.757 1.50 +KKC C37 N01 C41 123.622 1.50 +KKC C02 N01 C41 123.622 1.50 +KKC C32 N37 C05 117.855 1.50 +KKC C12 N38 C08 117.855 1.50 +KKC C20 N39 C24 117.758 1.50 +KKC C25 N40 C30 117.421 1.50 +KKC N39 IR2 C19 97.34 4.18 +KKC N39 IR2 N37 92.71 4.98 +KKC N39 IR2 N40 77.38 5.81 +KKC N39 IR2 C07 172.9 3.32 +KKC N39 IR2 N38 92.71 4.98 +KKC C19 IR2 N37 87.52 7.25 +KKC C19 IR2 N40 172.9 3.32 +KKC C19 IR2 C07 88.15 2.82 +KKC C19 IR2 N38 87.52 7.25 +KKC N37 IR2 N40 92.71 4.98 +KKC N37 IR2 C07 87.52 7.25 +KKC N37 IR2 N38 172.64 2.23 +KKC N40 IR2 C07 97.34 4.18 +KKC N40 IR2 N38 92.71 4.98 +KKC C07 IR2 N38 87.52 7.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KKC const_0 C08 C09 C10 C11 0.000 0.0 1 +KKC const_1 C09 C10 C11 C12 0.000 0.0 1 +KKC const_2 N37 C05 C16 C27 0.000 0.0 1 +KKC const_3 C05 C16 C27 C31 0.000 0.0 1 +KKC const_4 C17 C18 C19 C13 0.000 0.0 1 +KKC sp2_sp3_1 C22 C23 C41 N01 -90.000 20.0 6 +KKC const_5 C20 C25 C26 C28 180.000 0.0 1 +KKC const_6 C26 C25 N40 C30 0.000 0.0 1 +KKC sp2_sp3_2 O02 C02 C03 C04 180.000 20.0 6 +KKC sp2_sp2_1 O02 C02 N01 C41 0.000 5.0 1 +KKC sp3_sp3_1 C02 C03 C04 C37 -60.000 10.0 3 +KKC sp2_sp3_3 O01 C37 C04 C03 180.000 20.0 6 +KKC sp2_sp2_2 N37 C05 C33 C07 180.000 5.0 2 +KKC const_7 C33 C05 N37 C32 180.000 0.0 1 +KKC const_8 C08 C13 C14 F01 0.000 0.0 1 +KKC const_9 C08 C13 C19 C18 180.000 0.0 1 +KKC sp2_sp2_3 C09 C08 C13 C19 0.000 5.0 2 +KKC const_10 C36 C06 C07 C33 0.000 0.0 1 +KKC const_11 C07 C06 C36 F04 180.000 0.0 1 +KKC const_12 C06 C07 C33 C05 180.000 0.0 1 +KKC const_13 N38 C08 C09 C10 0.000 0.0 1 +KKC const_14 C09 C08 N38 C12 0.000 0.0 1 +KKC const_15 C25 C26 C28 C29 0.000 0.0 1 +KKC const_16 C16 C27 C31 C32 0.000 0.0 1 +KKC const_17 C26 C28 C29 C30 0.000 0.0 1 +KKC const_18 C28 C29 C30 N40 0.000 0.0 1 +KKC const_19 C29 C30 N40 C25 0.000 0.0 1 +KKC const_20 C27 C31 C32 N37 0.000 0.0 1 +KKC const_21 F01 C14 C15 C17 180.000 0.0 1 +KKC const_22 C14 C15 C17 F02 180.000 0.0 1 +KKC const_23 C31 C32 N37 C05 0.000 0.0 1 +KKC const_24 C07 C33 C34 F03 180.000 0.0 1 +KKC const_25 F03 C34 C35 C36 180.000 0.0 1 +KKC const_26 C34 C35 C36 F04 180.000 0.0 1 +KKC sp2_sp2_4 O01 C37 N01 C41 0.000 5.0 1 +KKC sp2_sp3_4 C37 N01 C41 C23 -90.000 20.0 6 +KKC const_27 F02 C17 C18 C19 180.000 0.0 1 +KKC sp2_sp2_5 C21 C20 C25 C26 180.000 5.0 2 +KKC const_28 C21 C20 N39 C24 0.000 0.0 1 +KKC const_29 C25 C20 C21 C22 180.000 0.0 1 +KKC const_30 C20 C21 C22 C23 0.000 0.0 1 +KKC const_31 C21 C22 C23 C41 180.000 0.0 1 +KKC const_32 C41 C23 C24 N39 180.000 0.0 1 +KKC const_33 C23 C24 N39 C20 0.000 0.0 1 +KKC const_34 C10 C11 C12 N38 0.000 0.0 1 +KKC const_35 C11 C12 N38 C08 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KKC plan-10 IR2 0.060 +KKC plan-10 N39 0.060 +KKC plan-10 C20 0.060 +KKC plan-10 C24 0.060 +KKC plan-11 IR2 0.060 +KKC plan-11 N40 0.060 +KKC plan-11 C25 0.060 +KKC plan-11 C30 0.060 +KKC plan-12 IR2 0.060 +KKC plan-12 N38 0.060 +KKC plan-12 C12 0.060 +KKC plan-12 C08 0.060 +KKC plan-13 IR2 0.060 +KKC plan-13 N37 0.060 +KKC plan-13 C32 0.060 +KKC plan-13 C05 0.060 +KKC plan-14 IR2 0.060 +KKC plan-14 C19 0.060 +KKC plan-14 C13 0.060 +KKC plan-14 C18 0.060 +KKC plan-15 IR2 0.060 +KKC plan-15 C07 0.060 +KKC plan-15 C06 0.060 +KKC plan-15 C33 0.060 +KKC plan-1 C08 0.020 +KKC plan-1 C09 0.020 +KKC plan-1 C10 0.020 +KKC plan-1 C11 0.020 +KKC plan-1 C12 0.020 +KKC plan-1 C13 0.020 +KKC plan-1 H1 0.020 +KKC plan-1 H15 0.020 +KKC plan-1 H6 0.020 +KKC plan-1 H7 0.020 +KKC plan-1 N38 0.020 +KKC plan-2 C08 0.020 +KKC plan-2 C13 0.020 +KKC plan-2 C14 0.020 +KKC plan-2 C15 0.020 +KKC plan-2 C17 0.020 +KKC plan-2 C18 0.020 +KKC plan-2 C19 0.020 +KKC plan-2 F01 0.020 +KKC plan-2 F02 0.020 +KKC plan-2 H2 0.020 +KKC plan-2 H9 0.020 +KKC plan-3 C05 0.020 +KKC plan-3 C16 0.020 +KKC plan-3 C27 0.020 +KKC plan-3 C31 0.020 +KKC plan-3 C32 0.020 +KKC plan-3 C33 0.020 +KKC plan-3 H17 0.020 +KKC plan-3 H21 0.020 +KKC plan-3 H22 0.020 +KKC plan-3 H8 0.020 +KKC plan-3 N37 0.020 +KKC plan-4 C20 0.020 +KKC plan-4 C21 0.020 +KKC plan-4 C22 0.020 +KKC plan-4 C23 0.020 +KKC plan-4 C24 0.020 +KKC plan-4 C25 0.020 +KKC plan-4 C41 0.020 +KKC plan-4 H3 0.020 +KKC plan-4 H4 0.020 +KKC plan-4 H5 0.020 +KKC plan-4 N39 0.020 +KKC plan-5 C20 0.020 +KKC plan-5 C25 0.020 +KKC plan-5 C26 0.020 +KKC plan-5 C28 0.020 +KKC plan-5 C29 0.020 +KKC plan-5 C30 0.020 +KKC plan-5 H16 0.020 +KKC plan-5 H18 0.020 +KKC plan-5 H19 0.020 +KKC plan-5 H20 0.020 +KKC plan-5 N40 0.020 +KKC plan-6 C05 0.020 +KKC plan-6 C06 0.020 +KKC plan-6 C07 0.020 +KKC plan-6 C33 0.020 +KKC plan-6 C34 0.020 +KKC plan-6 C35 0.020 +KKC plan-6 C36 0.020 +KKC plan-6 F03 0.020 +KKC plan-6 F04 0.020 +KKC plan-6 H14 0.020 +KKC plan-6 H23 0.020 +KKC plan-7 C02 0.020 +KKC plan-7 C03 0.020 +KKC plan-7 N01 0.020 +KKC plan-7 O02 0.020 +KKC plan-8 C04 0.020 +KKC plan-8 C37 0.020 +KKC plan-8 N01 0.020 +KKC plan-8 O01 0.020 +KKC plan-9 C02 0.020 +KKC plan-9 C37 0.020 +KKC plan-9 C41 0.020 +KKC plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KKC ring-1 C10 YES +KKC ring-1 C11 YES +KKC ring-1 C12 YES +KKC ring-1 C08 YES +KKC ring-1 C09 YES +KKC ring-1 N38 YES +KKC ring-2 C13 YES +KKC ring-2 C15 YES +KKC ring-2 C17 YES +KKC ring-2 C14 YES +KKC ring-2 C18 YES +KKC ring-2 C19 YES +KKC ring-3 C16 YES +KKC ring-3 C05 YES +KKC ring-3 C27 YES +KKC ring-3 C31 YES +KKC ring-3 C32 YES +KKC ring-3 N37 YES +KKC ring-4 C20 YES +KKC ring-4 C21 YES +KKC ring-4 C22 YES +KKC ring-4 C24 YES +KKC ring-4 C23 YES +KKC ring-4 N39 YES +KKC ring-5 C25 YES +KKC ring-5 C26 YES +KKC ring-5 C28 YES +KKC ring-5 C29 YES +KKC ring-5 C30 YES +KKC ring-5 N40 YES +KKC ring-6 C02 NO +KKC ring-6 C03 NO +KKC ring-6 C04 NO +KKC ring-6 C37 NO +KKC ring-6 N01 NO +KKC ring-7 C06 YES +KKC ring-7 C07 YES +KKC ring-7 C33 YES +KKC ring-7 C34 YES +KKC ring-7 C35 YES +KKC ring-7 C36 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KKC acedrg 311 'dictionary generator' +KKC 'acedrg_database' 12 'data source' +KKC rdkit 2019.09.1 'Chemoinformatics tool' +KKC servalcat 0.4.93 'optimization tool' +KKC metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KL2.cif b/k/KL2.cif index 74417da729..8d3275f21e 100644 --- a/k/KL2.cif +++ b/k/KL2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KL2 KL2 "adenosine-2',3'-vanadate" NON-POLYMER 36 22 . data_comp_KL2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KL2 V V V V 5.00 -38.107 36.097 4.304 -KL2 O2V O2V O O -1 -37.063 36.116 5.569 -KL2 "O2'" O2' O OC -1 -38.776 37.844 4.993 -KL2 O1V O1V O O -1 -37.154 34.446 3.700 -KL2 O3V O3V O O -1 -37.701 36.824 2.892 -KL2 "O3'" O3' O OC -1 -39.556 35.333 4.486 -KL2 "C3'" C3' C CH1 0 -40.556 36.188 4.991 -KL2 "C2'" C2' C CH1 0 -40.025 37.483 5.563 -KL2 "C4'" C4' C CH1 0 -41.505 36.654 3.869 -KL2 "C5'" C5' C CH2 0 -42.714 35.784 3.585 -KL2 "O5'" O5' O OH1 0 -43.638 35.754 4.661 -KL2 "O4'" O4' O O2 0 -41.956 37.959 4.301 -KL2 "C1'" C1' C CH1 0 -41.100 38.527 5.266 -KL2 N1 N1 N NRD6 0 -41.176 41.450 9.486 -KL2 C2 C2 C CR16 0 -40.260 41.268 8.528 -KL2 N3 N3 N NRD6 0 -40.311 40.488 7.454 -KL2 C4 C4 C CR56 0 -41.477 39.823 7.395 -KL2 C5 C5 C CR56 0 -42.514 39.905 8.305 -KL2 C6 C6 C CR6 0 -42.344 40.767 9.405 -KL2 N6 N6 N NH2 0 -43.261 40.943 10.357 -KL2 N7 N7 N NRD5 0 -43.562 39.078 7.928 -KL2 C8 C8 C CR15 0 -43.143 38.521 6.818 -KL2 N9 N9 N NR5 0 -41.888 38.927 6.434 -KL2 H1 H1 H H 0 -37.458 35.804 6.274 -KL2 HOV1 HOV1 H H 0 -37.732 33.858 3.435 -KL2 HOV3 HOV3 H H 0 -38.418 37.091 2.487 -KL2 "H3'" H3' H H 0 -41.001 35.655 5.681 -KL2 "H2'" H2' H H 0 -39.878 37.401 6.529 -KL2 "H4'" H4' H H 0 -40.983 36.754 3.035 -KL2 "H5'1" H5'1 H H 0 -42.418 34.870 3.389 -KL2 "H5'2" H5'2 H H 0 -43.166 36.122 2.785 -KL2 "HO5'" HO5' H H 0 -44.290 35.257 4.451 -KL2 "H1'" H1' H H 0 -40.675 39.326 4.878 -KL2 H2 H2 H H 0 -39.462 41.767 8.630 -KL2 HN6A HN6A H H 0 -43.107 41.495 11.026 -KL2 HN6 HN6 H H 0 -44.025 40.506 10.317 -KL2 H8 H8 H H 0 -43.655 37.902 6.327 +KL2 V V V V 5.00 -38.121 36.316 4.168 +KL2 O2V O2V O O -1 -37.058 36.468 5.408 +KL2 "O2'" O2' O OC -1 -38.895 38.041 4.794 +KL2 O1V O1V O O -1 -37.066 34.705 3.628 +KL2 O3V O3V O O -1 -37.788 37.002 2.716 +KL2 "O3'" O3' O OC -1 -39.516 35.471 4.410 +KL2 "C3'" C3' C CH1 0 -40.549 36.268 4.946 +KL2 "C2'" C2' C CH1 0 -40.090 37.620 5.437 +KL2 "C4'" C4' C CH1 0 -41.597 36.614 3.872 +KL2 "C5'" C5' C CH2 0 -42.758 35.650 3.713 +KL2 "O5'" O5' O OH1 0 -43.605 35.615 4.850 +KL2 "O4'" O4' O O2 0 -42.109 37.908 4.268 +KL2 "C1'" C1' C CH1 0 -41.243 38.584 5.152 +KL2 N1 N1 N NRD6 0 -41.096 41.262 9.559 +KL2 C2 C2 C CR16 0 -40.174 41.026 8.619 +KL2 N3 N3 N NRD6 0 -40.281 40.322 7.497 +KL2 C4 C4 C CR56 0 -41.515 39.805 7.361 +KL2 C5 C5 C CR56 0 -42.565 39.961 8.247 +KL2 C6 C6 C CR6 0 -42.333 40.731 9.402 +KL2 N6 N6 N NH2 0 -43.257 40.962 10.336 +KL2 N7 N7 N NRD5 0 -43.691 39.291 7.792 +KL2 C8 C8 C CR15 0 -43.305 38.753 6.661 +KL2 N9 N9 N NR5 0 -41.996 39.019 6.336 +KL2 H1 H1 H H 0 -37.403 36.132 6.128 +KL2 HOV1 HOV1 H H 0 -37.607 34.075 3.383 +KL2 HOV3 HOV3 H H 0 -38.527 37.223 2.323 +KL2 "H3'" H3' H H 0 -40.907 35.730 5.682 +KL2 "H2'" H2' H H 0 -39.893 37.588 6.396 +KL2 "H4'" H4' H H 0 -41.138 36.703 3.001 +KL2 "H5'1" H5'1 H H 0 -42.412 34.750 3.541 +KL2 "H5'2" H5'2 H H 0 -43.283 35.915 2.931 +KL2 "HO5'" HO5' H H 0 -44.230 35.062 4.711 +KL2 "H1'" H1' H H 0 -40.890 39.380 4.691 +KL2 H2 H2 H H 0 -39.328 41.418 8.773 +KL2 HN6A HN6A H H 0 -43.062 41.451 11.042 +KL2 HN6 HN6 H H 0 -44.066 40.625 10.247 +KL2 H8 H8 H H 0 -43.873 38.230 6.122 loop_ _chem_comp_acedrg.comp_id @@ -110,11 +109,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KL2 O3V V SING n 1.64 0.03 1.64 0.03 -KL2 V O1V SING n 2.0 0.04 2.0 0.04 -KL2 V "O2'" SING n 2.0 0.04 2.0 0.04 -KL2 V "O3'" SING n 1.64 0.03 1.64 0.03 -KL2 V O2V SING n 1.64 0.03 1.64 0.03 +KL2 O3V V SINGLE n 1.64 0.03 1.64 0.03 +KL2 V O1V SINGLE n 2.0 0.04 2.0 0.04 +KL2 V "O2'" SINGLE n 2.0 0.04 2.0 0.04 +KL2 V "O3'" SINGLE n 1.64 0.03 1.64 0.03 +KL2 V O2V SINGLE n 1.64 0.03 1.64 0.03 KL2 "C4'" "C5'" SINGLE n 1.510 0.0152 1.510 0.0152 KL2 "C5'" "O5'" SINGLE n 1.418 0.0110 1.418 0.0110 KL2 "C4'" "O4'" SINGLE n 1.446 0.0100 1.446 0.0100 @@ -219,16 +218,16 @@ KL2 N7 C8 H8 123.359 1.50 KL2 "C1'" N9 C8 127.072 3.00 KL2 "C1'" N9 C4 126.969 2.94 KL2 C8 N9 C4 105.958 1.50 -KL2 "O3'" V O1V 90.478 6.018 -KL2 "O3'" V "O2'" 90.478 6.018 -KL2 "O3'" V O3V 119.941 9.227 -KL2 "O3'" V O2V 119.941 9.227 -KL2 O1V V "O2'" 165.064 6.072 -KL2 O1V V O3V 90.478 6.018 -KL2 O1V V O2V 90.478 6.018 -KL2 "O2'" V O3V 90.478 6.018 -KL2 "O2'" V O2V 90.478 6.018 -KL2 O3V V O2V 119.941 9.227 +KL2 "O3'" V O1V 90.48 6.02 +KL2 "O3'" V "O2'" 90.48 6.02 +KL2 "O3'" V O3V 119.94 9.23 +KL2 "O3'" V O2V 119.94 9.23 +KL2 O1V V "O2'" 165.06 6.07 +KL2 O1V V O3V 90.48 6.02 +KL2 O1V V O2V 90.48 6.02 +KL2 "O2'" V O3V 90.48 6.02 +KL2 "O2'" V O2V 90.48 6.02 +KL2 O3V V O2V 119.94 9.23 loop_ _chem_comp_tor.comp_id @@ -240,30 +239,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KL2 sp3_sp3_13 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 -KL2 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 -KL2 const_sp2_sp2_1 N3 C2 N1 C6 0.000 0.0 1 -KL2 const_27 C5 C6 N1 C2 0.000 0.0 1 -KL2 const_sp2_sp2_3 N1 C2 N3 C4 0.000 0.0 1 -KL2 const_sp2_sp2_5 C5 C4 N3 C2 0.000 0.0 1 -KL2 const_sp2_sp2_7 N9 C4 C5 N7 0.000 0.0 1 -KL2 const_10 N3 C4 C5 C6 0.000 0.0 1 -KL2 const_15 C5 C4 N9 C8 0.000 0.0 1 -KL2 const_18 N3 C4 N9 "C1'" 0.000 0.0 1 -KL2 const_11 C4 C5 C6 N1 0.000 0.0 1 -KL2 const_14 N7 C5 C6 N6 0.000 0.0 1 -KL2 const_25 C4 C5 N7 C8 0.000 0.0 1 -KL2 sp2_sp2_29 C5 C6 N6 HN6A 180.000 5.0 2 -KL2 sp2_sp2_32 N1 C6 N6 HN6 180.000 5.0 2 -KL2 const_23 N9 C8 N7 C5 0.000 0.0 1 -KL2 const_19 N7 C8 N9 C4 0.000 0.0 1 -KL2 const_22 H8 C8 N9 "C1'" 0.000 0.0 1 -KL2 sp3_sp3_41 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 -KL2 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -KL2 sp3_sp3_17 "O4'" "C1'" "C2'" "O2'" 60.000 10.0 3 -KL2 sp3_sp3_11 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -KL2 sp3_sp3_25 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -KL2 sp3_sp3_34 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 +KL2 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 60.000 10.0 3 +KL2 sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +KL2 const_0 N3 C2 N1 C6 0.000 0.0 1 +KL2 const_1 N6 C6 N1 C2 180.000 0.0 1 +KL2 const_2 N1 C2 N3 C4 0.000 0.0 1 +KL2 const_3 N9 C4 N3 C2 180.000 0.0 1 +KL2 const_4 N9 C4 C5 N7 0.000 0.0 1 +KL2 const_5 N3 C4 N9 "C1'" 0.000 0.0 1 +KL2 const_6 C4 C5 C6 N6 180.000 0.0 1 +KL2 const_7 C4 C5 N7 C8 0.000 0.0 1 +KL2 sp2_sp2_1 C5 C6 N6 HN6A 180.000 5.0 2 +KL2 const_8 N9 C8 N7 C5 0.000 0.0 1 +KL2 const_9 N7 C8 N9 "C1'" 180.000 0.0 1 +KL2 sp3_sp3_2 "O2'" "C2'" "C3'" "O3'" 180.000 10.0 3 +KL2 sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +KL2 sp3_sp3_4 "O4'" "C1'" "C2'" "O2'" 60.000 10.0 3 +KL2 sp3_sp3_5 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +KL2 sp3_sp3_6 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +KL2 sp3_sp3_7 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -334,14 +328,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KL2 acedrg 290 "dictionary generator" -KL2 acedrg_database 12 "data source" -KL2 rdkit 2019.09.1 "Chemoinformatics tool" -KL2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KL2 servalcat 0.4.62 'optimization tool' +KL2 acedrg 311 'dictionary generator' +KL2 'acedrg_database' 12 'data source' +KL2 rdkit 2019.09.1 'Chemoinformatics tool' +KL2 servalcat 0.4.93 'optimization tool' +KL2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KM3.cif b/k/KM3.cif index 1dba4341ba..df7285c353 100644 --- a/k/KM3.cif +++ b/k/KM3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KM3 KM3 . NON-POLYMER 71 35 . data_comp_KM3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,78 +20,78 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KM3 FE1 FE1 FE FE 0.00 26.189 27.181 -15.101 -KM3 O3 O3 O O 0 16.420 31.692 -9.850 -KM3 C9 C9 C CR5 0 17.490 31.236 -10.279 -KM3 N1 N1 N NH1 0 18.712 31.468 -9.767 -KM3 N2 N2 N NH1 0 17.635 30.427 -11.345 -KM3 C10 C10 C CH1 0 19.016 30.112 -11.649 -KM3 C8 C8 C CH1 0 19.762 30.735 -10.440 -KM3 C7 C7 C CH2 0 20.362 29.618 -9.585 -KM3 S1 S1 S S2 0 19.441 28.129 -9.958 -KM3 C6 C6 C CH1 0 19.385 28.588 -11.718 -KM3 C5 C5 C CH2 0 18.490 27.676 -12.563 -KM3 C4 C4 C CH2 0 18.964 26.234 -12.786 -KM3 C3 C3 C CH2 0 18.140 25.447 -13.822 -KM3 C2 C2 C CH2 0 18.335 23.933 -13.863 -KM3 C01 C01 C C 0 19.645 23.523 -14.500 -KM3 C25 C25 C CH2 0 22.721 24.729 -13.885 -KM3 N6 N6 N NH1 0 20.698 23.324 -13.687 -KM3 C26 C26 C CH2 0 24.032 24.986 -14.631 -KM3 O1 O1 O O 0 19.743 23.446 -15.733 -KM3 C23 C23 C CH2 0 23.936 25.499 -16.076 -KM3 C24 C24 C CH2 0 22.110 23.335 -14.052 -KM3 N3 N3 N N30 0 24.982 26.502 -16.427 -KM3 C11 C11 C CH2 0 26.030 25.983 -17.343 -KM3 C17 C17 C CH2 0 24.432 27.814 -16.851 -KM3 N4 N4 N NRD6 0 27.417 25.745 -15.383 -KM3 C16 C16 C CR16 0 28.355 25.108 -14.666 -KM3 C15 C15 C CR16 0 28.991 23.968 -15.091 -KM3 C14 C14 C CR16 0 28.650 23.446 -16.316 -KM3 C13 C13 C CR16 0 27.687 24.083 -17.075 -KM3 C12 C12 C CR6 0 27.089 25.229 -16.577 -KM3 N5 N5 N NRD6 0 24.963 28.567 -14.621 -KM3 C18 C18 C CR6 0 24.111 28.671 -15.652 -KM3 C22 C22 C CR16 0 24.719 29.311 -13.532 -KM3 C21 C21 C CR16 0 23.652 30.169 -13.424 -KM3 C20 C20 C CR16 0 22.785 30.272 -14.484 -KM3 C19 C19 C CR16 0 23.014 29.516 -15.618 -KM3 H1 H1 H H 0 18.836 31.993 -9.093 -KM3 H2 H2 H H 0 16.954 30.156 -11.801 -KM3 H3 H3 H H 0 19.283 30.565 -12.485 -KM3 H4 H4 H H 0 20.467 31.355 -10.746 -KM3 H5 H5 H H 0 21.320 29.495 -9.803 -KM3 H6 H6 H H 0 20.285 29.840 -8.623 -KM3 H7 H7 H H 0 20.315 28.517 -12.081 -KM3 H8 H8 H H 0 17.607 27.642 -12.139 -KM3 H9 H9 H H 0 18.371 28.098 -13.441 -KM3 H10 H10 H H 0 19.902 26.245 -13.080 -KM3 H11 H11 H H 0 18.933 25.755 -11.928 -KM3 H12 H12 H H 0 17.188 25.627 -13.662 -KM3 H13 H13 H H 0 18.352 25.809 -14.711 -KM3 H14 H14 H H 0 18.291 23.576 -12.950 -KM3 H15 H15 H H 0 17.599 23.534 -14.374 -KM3 H16 H16 H H 0 22.057 25.397 -14.165 -KM3 H17 H17 H H 0 22.879 24.882 -12.928 -KM3 H18 H18 H H 0 20.554 23.247 -12.826 -KM3 H19 H19 H H 0 24.550 25.634 -14.108 -KM3 H20 H20 H H 0 24.560 24.157 -14.634 -KM3 H21 H21 H H 0 23.999 24.728 -16.678 -KM3 H22 H22 H H 0 23.046 25.892 -16.212 -KM3 H23 H23 H H 0 22.591 22.705 -13.477 -KM3 H24 H24 H H 0 22.206 23.030 -14.977 -KM3 H25 H25 H H 0 26.472 26.727 -17.827 -KM3 H26 H26 H H 0 25.630 25.392 -18.035 -KM3 H27 H27 H H 0 25.086 28.304 -17.414 -KM3 H28 H28 H H 0 23.616 27.690 -17.405 -KM3 H29 H29 H H 0 28.588 25.467 -13.825 -KM3 H30 H30 H H 0 29.645 23.553 -14.554 -KM3 H31 H31 H H 0 29.070 22.663 -16.636 -KM3 H32 H32 H H 0 27.440 23.747 -17.907 -KM3 H33 H33 H H 0 25.315 29.239 -12.805 -KM3 H34 H34 H H 0 23.519 30.674 -12.639 -KM3 H35 H35 H H 0 22.042 30.853 -14.440 -KM3 H36 H36 H H 0 22.439 29.570 -16.348 +KM3 FE1 FE1 FE FE 0.00 26.773 27.642 -15.747 +KM3 O3 O3 O O 0 14.267 29.697 -8.136 +KM3 C9 C9 C CR5 0 15.474 29.581 -8.392 +KM3 N1 N1 N NH1 0 16.485 29.706 -7.512 +KM3 N2 N2 N NH1 0 16.006 29.317 -9.600 +KM3 C10 C10 C CH1 0 17.454 29.269 -9.600 +KM3 C8 C8 C CH1 0 17.786 29.469 -8.097 +KM3 C7 C7 C CH2 0 18.467 28.212 -7.556 +KM3 S1 S1 S S2 0 17.933 26.861 -8.600 +KM3 C6 C6 C CH1 0 18.108 27.920 -10.070 +KM3 C5 C5 C CH2 0 17.572 27.261 -11.345 +KM3 C4 C4 C CH2 0 18.393 26.102 -11.925 +KM3 C3 C3 C CH2 0 17.886 25.578 -13.278 +KM3 C2 C2 C CH2 0 18.572 24.331 -13.832 +KM3 C01 C01 C C 0 19.888 24.620 -14.524 +KM3 C25 C25 C CH2 0 23.005 25.773 -14.301 +KM3 N6 N6 N NH1 0 21.026 24.321 -13.873 +KM3 C26 C26 C CH2 0 24.359 25.952 -14.991 +KM3 O1 O1 O O 0 19.899 25.085 -15.674 +KM3 C23 C23 C CH2 0 24.314 26.232 -16.502 +KM3 C24 C24 C CH2 0 22.384 24.376 -14.404 +KM3 N3 N3 N N30 1 25.591 26.634 -17.158 +KM3 C11 C11 C CH2 0 26.411 25.485 -17.627 +KM3 C17 C17 C CH2 0 25.392 27.662 -18.212 +KM3 N4 N4 N NRD6 1 27.743 25.910 -15.656 +KM3 C16 C16 C CR16 0 28.643 25.543 -14.732 +KM3 C15 C15 C CR16 0 29.256 24.313 -14.721 +KM3 C14 C14 C CR16 0 28.931 23.411 -15.705 +KM3 C13 C13 C CR16 0 28.005 23.767 -16.668 +KM3 C12 C12 C CR6 0 27.425 25.024 -16.610 +KM3 N5 N5 N NRD6 1 25.829 29.259 -16.463 +KM3 C18 C18 C CR6 0 25.221 29.048 -17.638 +KM3 C22 C22 C CR16 0 25.713 30.472 -15.904 +KM3 C21 C21 C CR16 0 25.003 31.501 -16.475 +KM3 C20 C20 C CR16 0 24.381 31.278 -17.680 +KM3 C19 C19 C CR16 0 24.488 30.035 -18.275 +KM3 H1 H1 H H 0 16.351 29.908 -6.684 +KM3 H2 H2 H H 0 15.509 29.205 -10.296 +KM3 H3 H3 H H 0 17.809 30.021 -10.131 +KM3 H4 H4 H H 0 18.365 30.259 -7.971 +KM3 H5 H5 H H 0 19.451 28.309 -7.591 +KM3 H6 H6 H H 0 18.199 28.051 -6.616 +KM3 H7 H7 H H 0 19.084 28.091 -10.207 +KM3 H8 H8 H H 0 16.668 26.931 -11.160 +KM3 H9 H9 H H 0 17.490 27.955 -12.035 +KM3 H10 H10 H H 0 19.325 26.393 -12.036 +KM3 H11 H11 H H 0 18.392 25.360 -11.281 +KM3 H12 H12 H H 0 16.926 25.387 -13.193 +KM3 H13 H13 H H 0 17.976 26.301 -13.937 +KM3 H14 H14 H H 0 18.722 23.692 -13.102 +KM3 H15 H15 H H 0 17.969 23.904 -14.477 +KM3 H16 H16 H H 0 22.370 26.425 -14.671 +KM3 H17 H17 H H 0 23.113 25.994 -13.350 +KM3 H18 H18 H H 0 20.978 24.074 -13.032 +KM3 H19 H19 H H 0 24.825 26.695 -14.552 +KM3 H20 H20 H H 0 24.904 25.149 -14.837 +KM3 H21 H21 H H 0 23.962 25.431 -16.947 +KM3 H22 H22 H H 0 23.650 26.940 -16.647 +KM3 H23 H23 H H 0 22.944 23.743 -13.908 +KM3 H24 H24 H H 0 22.370 24.091 -15.341 +KM3 H25 H25 H H 0 26.898 25.719 -18.459 +KM3 H26 H26 H H 0 25.829 24.719 -17.874 +KM3 H27 H27 H H 0 26.168 27.683 -18.829 +KM3 H28 H28 H H 0 24.596 27.434 -18.764 +KM3 H29 H29 H H 0 28.865 26.163 -14.058 +KM3 H30 H30 H H 0 29.885 24.095 -14.053 +KM3 H31 H31 H H 0 29.335 22.558 -15.724 +KM3 H32 H32 H H 0 27.769 23.171 -17.343 +KM3 H33 H33 H H 0 26.140 30.623 -15.077 +KM3 H34 H34 H H 0 24.945 32.340 -16.049 +KM3 H35 H35 H H 0 23.886 31.966 -18.097 +KM3 H36 H36 H H 0 24.074 29.862 -19.091 loop_ _chem_comp_acedrg.comp_id @@ -180,9 +179,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KM3 N3 FE1 SING n 1.9 0.03 1.9 0.03 -KM3 N5 FE1 SING n 1.9 0.03 1.9 0.03 -KM3 FE1 N4 SING n 1.9 0.03 1.9 0.03 +KM3 N3 FE1 SINGLE n 1.98 0.06 1.98 0.06 +KM3 N5 FE1 SINGLE n 2.08 0.12 2.08 0.12 +KM3 FE1 N4 SINGLE n 2.08 0.12 2.08 0.12 KM3 C18 C19 SINGLE y 1.385 0.0104 1.385 0.0104 KM3 C20 C19 DOUBLE y 1.381 0.0133 1.381 0.0133 KM3 C17 C18 SINGLE n 1.508 0.0100 1.508 0.0100 @@ -265,144 +264,151 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -KM3 N2 C9 O3 125.896 1.55 -KM3 N2 C9 N1 108.208 1.50 -KM3 O3 C9 N1 125.896 1.55 -KM3 C9 N1 C8 113.758 1.58 -KM3 C9 N1 H1 121.984 3.00 -KM3 C8 N1 H1 124.258 3.00 -KM3 C10 N2 C9 113.758 1.58 -KM3 C10 N2 H2 124.258 3.00 -KM3 C9 N2 H2 121.984 3.00 -KM3 C6 C10 N2 114.000 3.00 -KM3 C6 C10 C8 108.461 1.50 -KM3 C6 C10 H3 110.742 1.50 -KM3 N2 C10 C8 102.833 1.50 -KM3 N2 C10 H3 110.185 1.50 -KM3 C8 C10 H3 110.728 1.50 -KM3 C10 C8 C7 108.476 3.00 -KM3 C10 C8 N1 102.833 1.50 -KM3 C10 C8 H4 110.728 1.50 -KM3 C7 C8 N1 114.000 3.00 -KM3 C7 C8 H4 110.608 1.50 -KM3 N1 C8 H4 110.185 1.50 -KM3 S1 C7 C8 106.405 3.00 -KM3 S1 C7 H5 110.460 1.50 -KM3 S1 C7 H6 110.460 1.50 -KM3 C8 C7 H5 110.391 1.50 -KM3 C8 C7 H6 110.391 1.50 -KM3 H5 C7 H6 108.555 1.50 -KM3 C6 S1 C7 89.912 3.00 -KM3 C5 C6 C10 115.638 3.00 -KM3 C5 C6 S1 112.468 3.00 -KM3 C5 C6 H7 107.958 1.50 -KM3 C10 C6 S1 104.439 3.00 -KM3 C10 C6 H7 108.008 1.50 -KM3 S1 C6 H7 107.905 1.50 -KM3 C4 C5 C6 114.367 3.00 -KM3 C4 C5 H8 108.645 1.50 -KM3 C4 C5 H9 108.645 1.50 -KM3 C6 C5 H8 108.636 1.50 -KM3 C6 C5 H9 108.636 1.50 -KM3 H8 C5 H9 107.591 1.50 -KM3 C3 C4 C5 112.579 3.00 -KM3 C3 C4 H10 108.661 1.50 -KM3 C3 C4 H11 108.661 1.50 -KM3 C5 C4 H10 109.093 1.50 -KM3 C5 C4 H11 109.093 1.50 -KM3 H10 C4 H11 107.572 1.94 -KM3 C2 C3 C4 113.986 3.00 -KM3 C2 C3 H12 108.843 1.50 -KM3 C2 C3 H13 108.843 1.50 -KM3 C4 C3 H12 108.606 1.80 -KM3 C4 C3 H13 108.606 1.80 -KM3 H12 C3 H13 107.566 1.82 -KM3 C01 C2 C3 112.779 1.69 -KM3 C01 C2 H14 108.933 1.50 -KM3 C01 C2 H15 108.933 1.50 -KM3 C3 C2 H14 108.951 1.50 -KM3 C3 C2 H15 108.951 1.50 -KM3 H14 C2 H15 107.827 1.56 -KM3 O1 C01 N6 121.672 1.50 -KM3 O1 C01 C2 121.605 1.50 -KM3 N6 C01 C2 116.724 2.00 -KM3 C26 C25 C24 112.862 2.37 -KM3 C26 C25 H16 108.910 1.50 -KM3 C26 C25 H17 108.910 1.50 -KM3 C24 C25 H16 108.991 1.50 -KM3 C24 C25 H17 108.991 1.50 -KM3 H16 C25 H17 107.958 2.23 -KM3 C24 N6 C01 124.354 3.00 -KM3 C24 N6 H18 118.140 3.00 -KM3 C01 N6 H18 117.506 3.00 -KM3 C23 C26 C25 112.983 2.96 -KM3 C23 C26 H19 109.022 1.50 -KM3 C23 C26 H20 109.022 1.50 -KM3 C25 C26 H19 108.910 1.50 -KM3 C25 C26 H20 108.910 1.50 -KM3 H19 C26 H20 107.958 2.23 -KM3 N3 C23 C26 113.942 3.00 -KM3 N3 C23 H21 108.736 1.50 -KM3 N3 C23 H22 108.736 1.50 -KM3 C26 C23 H21 108.929 1.50 -KM3 C26 C23 H22 108.929 1.50 -KM3 H21 C23 H22 107.637 1.50 -KM3 C25 C24 N6 112.594 1.78 -KM3 C25 C24 H23 109.172 2.35 -KM3 C25 C24 H24 109.172 2.35 -KM3 N6 C24 H23 108.989 1.50 -KM3 N6 C24 H24 108.989 1.50 -KM3 H23 C24 H24 107.932 1.94 -KM3 C17 N3 C11 110.801 1.56 -KM3 C17 N3 C23 111.791 1.50 -KM3 C11 N3 C23 111.791 1.50 -KM3 N3 C11 C12 112.308 3.00 -KM3 N3 C11 H25 109.248 1.50 -KM3 N3 C11 H26 109.248 1.50 -KM3 C12 C11 H25 108.979 1.50 -KM3 C12 C11 H26 108.979 1.50 -KM3 H25 C11 H26 107.825 3.00 -KM3 C18 C17 N3 112.308 3.00 -KM3 C18 C17 H27 108.979 1.50 -KM3 C18 C17 H28 108.979 1.50 -KM3 N3 C17 H27 109.248 1.50 -KM3 N3 C17 H28 109.248 1.50 -KM3 H27 C17 H28 107.825 3.00 -KM3 C12 N4 C16 118.006 1.50 -KM3 N4 C16 C15 123.561 1.50 -KM3 N4 C16 H29 117.950 1.50 -KM3 C15 C16 H29 118.489 1.50 -KM3 C14 C15 C16 118.363 1.50 -KM3 C14 C15 H30 120.886 1.50 -KM3 C16 C15 H30 120.751 1.50 -KM3 C13 C14 C15 118.981 1.50 -KM3 C13 C14 H31 120.494 1.50 -KM3 C15 C14 H31 120.525 1.50 -KM3 C12 C13 C14 118.939 1.50 -KM3 C12 C13 H32 120.404 1.50 -KM3 C14 C13 H32 120.667 1.50 -KM3 C11 C12 C13 121.435 1.76 -KM3 C11 C12 N4 116.424 1.74 -KM3 C13 C12 N4 122.141 1.50 -KM3 C18 N5 C22 118.006 1.50 -KM3 C19 C18 C17 121.435 1.76 -KM3 C19 C18 N5 122.141 1.50 -KM3 C17 C18 N5 116.424 1.74 -KM3 N5 C22 C21 123.561 1.50 -KM3 N5 C22 H33 117.950 1.50 -KM3 C21 C22 H33 118.489 1.50 -KM3 C20 C21 C22 118.363 1.50 -KM3 C20 C21 H34 120.886 1.50 -KM3 C22 C21 H34 120.751 1.50 -KM3 C19 C20 C21 118.981 1.50 -KM3 C19 C20 H35 120.494 1.50 -KM3 C21 C20 H35 120.525 1.50 -KM3 C18 C19 C20 118.939 1.50 -KM3 C18 C19 H36 120.404 1.50 -KM3 C20 C19 H36 120.667 1.50 -KM3 N4 FE1 N3 90.0 5.0 -KM3 N4 FE1 N5 180.0 5.0 -KM3 N3 FE1 N5 90.0 5.0 +KM3 FE1 N3 C17 109.47 5.0 +KM3 FE1 N3 C11 109.47 5.0 +KM3 FE1 N3 C23 109.47 5.0 +KM3 FE1 N5 C18 120.9970 5.0 +KM3 FE1 N5 C22 120.9970 5.0 +KM3 FE1 N4 C12 120.9970 5.0 +KM3 FE1 N4 C16 120.9970 5.0 +KM3 N2 C9 O3 125.896 1.55 +KM3 N2 C9 N1 108.208 1.50 +KM3 O3 C9 N1 125.896 1.55 +KM3 C9 N1 C8 113.758 1.58 +KM3 C9 N1 H1 121.984 3.00 +KM3 C8 N1 H1 124.258 3.00 +KM3 C10 N2 C9 113.758 1.58 +KM3 C10 N2 H2 124.258 3.00 +KM3 C9 N2 H2 121.984 3.00 +KM3 C6 C10 N2 114.000 3.00 +KM3 C6 C10 C8 108.461 1.50 +KM3 C6 C10 H3 110.742 1.50 +KM3 N2 C10 C8 102.833 1.50 +KM3 N2 C10 H3 110.185 1.50 +KM3 C8 C10 H3 110.728 1.50 +KM3 C10 C8 C7 108.476 3.00 +KM3 C10 C8 N1 102.833 1.50 +KM3 C10 C8 H4 110.728 1.50 +KM3 C7 C8 N1 114.000 3.00 +KM3 C7 C8 H4 110.608 1.50 +KM3 N1 C8 H4 110.185 1.50 +KM3 S1 C7 C8 106.405 3.00 +KM3 S1 C7 H5 110.460 1.50 +KM3 S1 C7 H6 110.460 1.50 +KM3 C8 C7 H5 110.391 1.50 +KM3 C8 C7 H6 110.391 1.50 +KM3 H5 C7 H6 108.555 1.50 +KM3 C6 S1 C7 89.912 3.00 +KM3 C5 C6 C10 115.638 3.00 +KM3 C5 C6 S1 112.468 3.00 +KM3 C5 C6 H7 107.958 1.50 +KM3 C10 C6 S1 104.439 3.00 +KM3 C10 C6 H7 108.008 1.50 +KM3 S1 C6 H7 107.905 1.50 +KM3 C4 C5 C6 114.367 3.00 +KM3 C4 C5 H8 108.645 1.50 +KM3 C4 C5 H9 108.645 1.50 +KM3 C6 C5 H8 108.636 1.50 +KM3 C6 C5 H9 108.636 1.50 +KM3 H8 C5 H9 107.591 1.50 +KM3 C3 C4 C5 112.579 3.00 +KM3 C3 C4 H10 108.661 1.50 +KM3 C3 C4 H11 108.661 1.50 +KM3 C5 C4 H10 109.093 1.50 +KM3 C5 C4 H11 109.093 1.50 +KM3 H10 C4 H11 107.572 1.94 +KM3 C2 C3 C4 113.986 3.00 +KM3 C2 C3 H12 108.843 1.50 +KM3 C2 C3 H13 108.843 1.50 +KM3 C4 C3 H12 108.606 1.80 +KM3 C4 C3 H13 108.606 1.80 +KM3 H12 C3 H13 107.566 1.82 +KM3 C01 C2 C3 112.779 1.69 +KM3 C01 C2 H14 108.933 1.50 +KM3 C01 C2 H15 108.933 1.50 +KM3 C3 C2 H14 108.951 1.50 +KM3 C3 C2 H15 108.951 1.50 +KM3 H14 C2 H15 107.827 1.56 +KM3 O1 C01 N6 121.672 1.50 +KM3 O1 C01 C2 121.605 1.50 +KM3 N6 C01 C2 116.724 2.00 +KM3 C26 C25 C24 112.862 2.37 +KM3 C26 C25 H16 108.910 1.50 +KM3 C26 C25 H17 108.910 1.50 +KM3 C24 C25 H16 108.991 1.50 +KM3 C24 C25 H17 108.991 1.50 +KM3 H16 C25 H17 107.958 2.23 +KM3 C24 N6 C01 124.354 3.00 +KM3 C24 N6 H18 118.140 3.00 +KM3 C01 N6 H18 117.506 3.00 +KM3 C23 C26 C25 112.983 2.96 +KM3 C23 C26 H19 109.022 1.50 +KM3 C23 C26 H20 109.022 1.50 +KM3 C25 C26 H19 108.910 1.50 +KM3 C25 C26 H20 108.910 1.50 +KM3 H19 C26 H20 107.958 2.23 +KM3 N3 C23 C26 113.942 3.00 +KM3 N3 C23 H21 108.736 1.50 +KM3 N3 C23 H22 108.736 1.50 +KM3 C26 C23 H21 108.929 1.50 +KM3 C26 C23 H22 108.929 1.50 +KM3 H21 C23 H22 107.637 1.50 +KM3 C25 C24 N6 112.594 1.78 +KM3 C25 C24 H23 109.172 2.35 +KM3 C25 C24 H24 109.172 2.35 +KM3 N6 C24 H23 108.989 1.50 +KM3 N6 C24 H24 108.989 1.50 +KM3 H23 C24 H24 107.932 1.94 +KM3 C17 N3 C11 110.801 1.56 +KM3 C17 N3 C23 111.791 1.50 +KM3 C11 N3 C23 111.791 1.50 +KM3 N3 C11 C12 112.308 3.00 +KM3 N3 C11 H25 109.248 1.50 +KM3 N3 C11 H26 109.248 1.50 +KM3 C12 C11 H25 108.979 1.50 +KM3 C12 C11 H26 108.979 1.50 +KM3 H25 C11 H26 107.825 3.00 +KM3 C18 C17 N3 112.308 3.00 +KM3 C18 C17 H27 108.979 1.50 +KM3 C18 C17 H28 108.979 1.50 +KM3 N3 C17 H27 109.248 1.50 +KM3 N3 C17 H28 109.248 1.50 +KM3 H27 C17 H28 107.825 3.00 +KM3 C12 N4 C16 118.006 1.50 +KM3 N4 C16 C15 123.561 1.50 +KM3 N4 C16 H29 117.950 1.50 +KM3 C15 C16 H29 118.489 1.50 +KM3 C14 C15 C16 118.363 1.50 +KM3 C14 C15 H30 120.886 1.50 +KM3 C16 C15 H30 120.751 1.50 +KM3 C13 C14 C15 118.981 1.50 +KM3 C13 C14 H31 120.494 1.50 +KM3 C15 C14 H31 120.525 1.50 +KM3 C12 C13 C14 118.939 1.50 +KM3 C12 C13 H32 120.404 1.50 +KM3 C14 C13 H32 120.667 1.50 +KM3 C11 C12 C13 121.435 1.76 +KM3 C11 C12 N4 116.424 1.74 +KM3 C13 C12 N4 122.141 1.50 +KM3 C18 N5 C22 118.006 1.50 +KM3 C19 C18 C17 121.435 1.76 +KM3 C19 C18 N5 122.141 1.50 +KM3 C17 C18 N5 116.424 1.74 +KM3 N5 C22 C21 123.561 1.50 +KM3 N5 C22 H33 117.950 1.50 +KM3 C21 C22 H33 118.489 1.50 +KM3 C20 C21 C22 118.363 1.50 +KM3 C20 C21 H34 120.886 1.50 +KM3 C22 C21 H34 120.751 1.50 +KM3 C19 C20 C21 118.981 1.50 +KM3 C19 C20 H35 120.494 1.50 +KM3 C21 C20 H35 120.525 1.50 +KM3 C18 C19 C20 118.939 1.50 +KM3 C18 C19 H36 120.404 1.50 +KM3 C20 C19 H36 120.667 1.50 +KM3 N4 FE1 N3 85.43 9.39 +KM3 N4 FE1 N5 161.82 9.91 +KM3 N3 FE1 N5 85.43 9.39 loop_ _chem_comp_tor.comp_id @@ -414,53 +420,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KM3 sp3_sp3_88 C2 C3 C4 C5 180.000 10.0 3 -KM3 sp3_sp3_79 C01 C2 C3 C4 180.000 10.0 3 -KM3 sp2_sp3_32 O1 C01 C2 C3 120.000 20.0 6 -KM3 sp2_sp2_45 C2 C01 N6 C24 180.000 5.0 2 -KM3 sp2_sp2_48 O1 C01 N6 H18 180.000 5.0 2 -KM3 sp3_sp3_61 C24 C25 C26 C23 180.000 10.0 3 -KM3 sp3_sp3_70 N6 C24 C25 C26 180.000 10.0 3 -KM3 sp2_sp3_26 C01 N6 C24 C25 120.000 20.0 6 -KM3 sp3_sp3_52 N3 C23 C26 C25 180.000 10.0 3 -KM3 sp3_sp3_47 C26 C23 N3 C17 -60.000 10.0 3 -KM3 sp2_sp2_49 N2 C9 N1 C8 0.000 5.0 1 -KM3 sp2_sp2_52 O3 C9 N1 H1 0.000 5.0 1 -KM3 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 -KM3 sp2_sp2_4 O3 C9 N2 H2 0.000 5.0 1 -KM3 sp3_sp3_40 C12 C11 N3 C17 180.000 10.0 3 -KM3 sp3_sp3_35 C18 C17 N3 C11 -60.000 10.0 3 -KM3 sp2_sp3_20 C13 C12 C11 N3 -90.000 20.0 6 -KM3 sp2_sp3_14 C19 C18 C17 N3 -90.000 20.0 6 -KM3 const_43 C15 C16 N4 C12 0.000 0.0 1 -KM3 const_sp2_sp2_5 C13 C12 N4 C16 0.000 0.0 1 -KM3 const_19 C14 C15 C16 N4 0.000 0.0 1 -KM3 const_22 H30 C15 C16 H29 0.000 0.0 1 -KM3 const_15 C13 C14 C15 C16 0.000 0.0 1 -KM3 const_18 H31 C14 C15 H30 0.000 0.0 1 -KM3 const_11 C12 C13 C14 C15 0.000 0.0 1 -KM3 const_14 H32 C13 C14 H31 0.000 0.0 1 -KM3 const_sp2_sp2_7 N4 C12 C13 C14 0.000 0.0 1 -KM3 const_10 C11 C12 C13 H32 0.000 0.0 1 -KM3 const_23 C19 C18 N5 C22 0.000 0.0 1 -KM3 const_41 C21 C22 N5 C18 0.000 0.0 1 -KM3 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 -KM3 const_25 N5 C18 C19 C20 0.000 0.0 1 -KM3 const_28 C17 C18 C19 H36 0.000 0.0 1 -KM3 const_37 C20 C21 C22 N5 0.000 0.0 1 -KM3 const_40 H34 C21 C22 H33 0.000 0.0 1 -KM3 const_33 C19 C20 C21 C22 0.000 0.0 1 -KM3 const_36 H35 C20 C21 H34 0.000 0.0 1 -KM3 const_29 C18 C19 C20 C21 0.000 0.0 1 -KM3 const_32 H36 C19 C20 H35 0.000 0.0 1 -KM3 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 -KM3 sp3_sp3_25 C6 C10 C8 C7 60.000 10.0 3 -KM3 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 -KM3 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 -KM3 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 -KM3 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 -KM3 sp3_sp3_106 C4 C5 C6 C10 180.000 10.0 3 -KM3 sp3_sp3_97 C3 C4 C5 C6 180.000 10.0 3 +KM3 sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +KM3 sp3_sp3_2 C01 C2 C3 C4 180.000 10.0 3 +KM3 sp2_sp3_1 O1 C01 C2 C3 120.000 20.0 6 +KM3 sp2_sp2_1 O1 C01 N6 C24 0.000 5.0 2 +KM3 sp3_sp3_3 C24 C25 C26 C23 180.000 10.0 3 +KM3 sp3_sp3_4 N6 C24 C25 C26 180.000 10.0 3 +KM3 sp2_sp3_2 C01 N6 C24 C25 120.000 20.0 6 +KM3 sp3_sp3_5 N3 C23 C26 C25 180.000 10.0 3 +KM3 sp3_sp3_6 C26 C23 N3 C17 -60.000 10.0 3 +KM3 sp2_sp2_2 O3 C9 N1 C8 180.000 5.0 1 +KM3 sp2_sp2_3 O3 C9 N2 C10 180.000 5.0 1 +KM3 sp3_sp3_7 C12 C11 N3 C17 180.000 10.0 3 +KM3 sp3_sp3_8 C18 C17 N3 C11 -60.000 10.0 3 +KM3 sp2_sp3_3 C13 C12 C11 N3 -90.000 20.0 6 +KM3 sp2_sp3_4 C19 C18 C17 N3 -90.000 20.0 6 +KM3 const_0 C15 C16 N4 C12 0.000 0.0 1 +KM3 const_1 C11 C12 N4 C16 180.000 0.0 1 +KM3 const_2 C14 C15 C16 N4 0.000 0.0 1 +KM3 const_3 C13 C14 C15 C16 0.000 0.0 1 +KM3 const_4 C12 C13 C14 C15 0.000 0.0 1 +KM3 const_5 C11 C12 C13 C14 180.000 0.0 1 +KM3 const_6 C17 C18 N5 C22 180.000 0.0 1 +KM3 const_7 C21 C22 N5 C18 0.000 0.0 1 +KM3 sp2_sp3_5 C9 N1 C8 C10 0.000 20.0 6 +KM3 const_8 C17 C18 C19 C20 180.000 0.0 1 +KM3 const_9 C20 C21 C22 N5 0.000 0.0 1 +KM3 const_10 C19 C20 C21 C22 0.000 0.0 1 +KM3 const_11 C18 C19 C20 C21 0.000 0.0 1 +KM3 sp2_sp3_6 C9 N2 C10 C6 120.000 20.0 6 +KM3 sp3_sp3_9 C6 C10 C8 C7 60.000 10.0 3 +KM3 sp3_sp3_10 N2 C10 C6 C5 60.000 10.0 3 +KM3 sp3_sp3_11 S1 C7 C8 C10 -60.000 10.0 3 +KM3 sp3_sp3_12 C8 C7 S1 C6 60.000 10.0 3 +KM3 sp3_sp3_13 C5 C6 S1 C7 180.000 10.0 3 +KM3 sp3_sp3_14 C4 C5 C6 C10 180.000 10.0 3 +KM3 sp3_sp3_15 C3 C4 C5 C6 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -480,6 +475,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +KM3 plan-8 FE1 0.060 +KM3 plan-8 N5 0.060 +KM3 plan-8 C18 0.060 +KM3 plan-8 C22 0.060 +KM3 plan-9 FE1 0.060 +KM3 plan-9 N4 0.060 +KM3 plan-9 C12 0.060 +KM3 plan-9 C16 0.060 KM3 plan-1 C11 0.020 KM3 plan-1 C12 0.020 KM3 plan-1 C13 0.020 @@ -556,14 +559,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KM3 acedrg 290 "dictionary generator" -KM3 acedrg_database 12 "data source" -KM3 rdkit 2019.09.1 "Chemoinformatics tool" -KM3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KM3 servalcat 0.4.62 'optimization tool' +KM3 acedrg 311 'dictionary generator' +KM3 'acedrg_database' 12 'data source' +KM3 rdkit 2019.09.1 'Chemoinformatics tool' +KM3 servalcat 0.4.93 'optimization tool' +KM3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KQB.cif b/k/KQB.cif index ae94d49f16..fa52cf0674 100644 --- a/k/KQB.cif +++ b/k/KQB.cif @@ -7,10 +7,9 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -KQB KQB "trifluoromagnesate monohydrate" NON-POLYMER 6 4 . +KQB KQB "trifluoromagnesate monohydrate" NON-POLYMER 4 0 . data_comp_KQB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,72 +20,47 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KQB MG1 MG1 MG MG 3.00 -4.656 0.852 -8.231 -KQB O1 O1 O OH2 0 -6.493 1.780 -8.010 -KQB F1 F1 F F -1 -3.995 2.432 -9.375 -KQB F2 F2 F F -1 -2.829 -0.073 -8.452 -KQB F3 F3 F F -1 -5.317 -0.728 -7.087 -KQB H1 H1 H H 0 -7.088 1.193 -7.795 -KQB H2 H2 H H 0 -6.450 2.352 -7.365 - -loop_ -_chem_comp_acedrg.comp_id -_chem_comp_acedrg.atom_id -_chem_comp_acedrg.atom_type -KQB O1 O(H)2 -KQB F1 F -KQB F2 F -KQB F3 F -KQB H1 H(OH) -KQB H2 H(OH) +KQB O1 O1 O O -1 -6.524 1.619 -7.689 +KQB F1 F1 F F -1.00 -4.372 2.586 -9.387 +KQB MG1 MG1 MG MG 0.00 -4.690 0.885 -8.307 +KQB F2 F2 F F -1.00 -2.883 0.160 -8.916 +KQB F3 F3 F F -1.00 -5.008 -0.817 -7.227 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KQB O1 MG1 SING n 2.07 0.04 2.07 0.04 -KQB F1 MG1 SING n 2.06 0.12 2.06 0.12 -KQB MG1 F2 SING n 2.06 0.12 2.06 0.12 -KQB MG1 F3 SING n 2.06 0.12 2.06 0.12 -KQB O1 H1 SINGLE n 0.972 0.0180 0.863 0.0200 -KQB O1 H2 SINGLE n 0.972 0.0180 0.863 0.0200 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -KQB MG1 O1 H1 109.47 5.0 -KQB MG1 O1 H2 109.47 5.0 -KQB H1 O1 H2 107.391 3.00 -KQB F3 MG1 O1 90.0 5.0 -KQB F3 MG1 F1 180.0 5.0 -KQB F3 MG1 F2 90.0 5.0 -KQB O1 MG1 F1 90.0 5.0 -KQB O1 MG1 F2 180.0 5.0 -KQB F1 MG1 F2 90.0 5.0 +KQB O1 MG1 SING 2.07 0.06 2.07 0.06 +KQB F1 MG1 SING 2.04 0.12 2.04 0.12 +KQB MG1 F2 SING 2.04 0.12 2.04 0.12 +KQB MG1 F3 SING 2.04 0.12 2.04 0.12 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KQB acedrg 289 "dictionary generator" -KQB acedrg_database 12 "data source" -KQB rdkit 2019.09.1 "Chemoinformatics tool" -KQB servalcat 0.4.62 'optimization tool' +KQB acedrg 311 'dictionary generator' +KQB 'acedrg_database' 12 'data source' +KQB rdkit 2019.09.1 'Chemoinformatics tool' +KQB metalCoord 0.1.63 'metal coordination analysis' +KQB servalcat 0.4.93 'optimization tool' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KQB servalcat 0.4.62 'optimization tool' +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +KQB O1 MG1 F1 90.0 5.0 +KQB O1 MG1 F2 180.0 5.0 +KQB O1 MG1 F3 90.0 5.0 +KQB F1 MG1 F2 90.0 5.0 +KQB F1 MG1 F3 180.0 5.0 +KQB F2 MG1 F3 90.0 5.0 diff --git a/k/KSB.cif b/k/KSB.cif new file mode 100644 index 0000000000..4340327dc5 --- /dev/null +++ b/k/KSB.cif @@ -0,0 +1,736 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +KSB KSB "lambda-[Ru(tap2-dppz-CN)]2+" NON-POLYMER 73 52 . + +data_comp_KSB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +KSB RU RU RU RU 0.00 20.028 18.922 0.735 +KSB C1 C1 C CR66 0 18.370 19.064 2.993 +KSB C10 C10 C CR66 0 19.677 18.663 3.505 +KSB C11 C11 C CR16 0 22.140 17.911 4.419 +KSB C12 C12 C CR16 0 21.856 18.114 3.062 +KSB C13 C13 C CR66 0 17.932 18.721 7.959 +KSB C14 C14 C CR16 0 18.100 18.546 9.359 +KSB C15 C15 C CR66 0 16.654 19.114 7.460 +KSB C16 C16 C CR16 0 15.600 19.316 8.359 +KSB C17 C17 C CR6 0 15.792 19.138 9.713 +KSB C18 C18 C CR16 0 17.052 18.751 10.205 +KSB C19 C19 C CR66 0 21.799 21.041 0.437 +KSB C2 C2 C CR16 0 17.066 19.585 1.184 +KSB C20 C20 C CR16 0 19.984 21.958 1.497 +KSB C21 C21 C CR16 0 20.598 23.215 1.466 +KSB C22 C22 C CR66 0 22.424 22.316 0.404 +KSB C23 C23 C CR16 0 23.718 22.448 -0.188 +KSB C24 C24 C CR16 0 24.356 21.385 -0.715 +KSB C25 C25 C CR66 0 23.763 20.085 -0.704 +KSB C26 C26 C CR66 0 22.477 19.910 -0.125 +KSB C27 C27 C CR16 0 23.820 17.844 -1.201 +KSB C28 C28 C CR16 0 22.554 17.675 -0.630 +KSB C29 C29 C CR66 0 19.056 16.911 -0.919 +KSB C3 C3 C CR16 0 15.942 19.815 1.989 +KSB C30 C30 C CR16 0 19.637 15.824 1.015 +KSB C31 C31 C CR16 0 19.273 14.601 0.440 +KSB C32 C32 C CR66 0 18.686 15.670 -1.505 +KSB C33 C33 C CR16 0 18.188 15.648 -2.844 +KSB C34 C34 C CR16 0 18.063 16.781 -3.562 +KSB C35 C35 C CR66 0 18.424 18.049 -3.012 +KSB C36 C36 C CR66 0 18.924 18.116 -1.683 +KSB C37 C37 C CR16 0 18.643 20.328 -3.187 +KSB C38 C38 C CR16 0 19.135 20.391 -1.878 +KSB C39 C39 C CSP 0 14.700 19.349 10.631 +KSB C4 C4 C CR16 0 16.059 19.657 3.344 +KSB C5 C5 C CR66 0 17.292 19.273 3.886 +KSB C6 C6 C CR66 0 17.481 19.088 5.325 +KSB C7 C7 C CR66 0 18.760 18.695 5.826 +KSB C8 C8 C CR66 0 19.869 18.482 4.896 +KSB C9 C9 C CR16 0 21.141 18.096 5.337 +KSB N1 N1 N NRD6 1 20.669 18.480 2.602 +KSB N10 N10 N NRD6 0 18.808 14.510 -0.785 +KSB N11 N11 N NRD6 0 18.293 19.195 -3.752 +KSB N12 N12 N NRD6 1 19.276 19.304 -1.134 +KSB N2 N2 N NRD6 1 18.250 19.222 1.654 +KSB N3 N3 N NRD6 0 16.445 19.293 6.134 +KSB N4 N4 N NRD6 0 18.977 18.516 7.126 +KSB N5 N5 N NRD6 1 20.572 20.883 0.990 +KSB N6 N6 N NRD6 0 21.785 23.405 0.938 +KSB N7 N7 N NRD6 0 24.422 19.012 -1.244 +KSB N74 N74 N NSP 0 13.834 19.516 11.358 +KSB N8 N8 N NRD6 1 21.888 18.690 -0.100 +KSB N9 N9 N NRD6 1 19.533 16.965 0.349 +KSB H1 H1 H H 0 23.003 17.652 4.692 +KSB H2 H2 H H 0 22.549 17.985 2.440 +KSB H3 H3 H H 0 18.940 18.287 9.700 +KSB H4 H4 H H 0 14.758 19.574 8.033 +KSB H5 H5 H H 0 17.178 18.631 11.130 +KSB H6 H6 H H 0 16.975 19.696 0.255 +KSB H7 H7 H H 0 19.123 21.872 1.891 +KSB H8 H8 H H 0 20.140 23.960 1.841 +KSB H9 H9 H H 0 24.132 23.295 -0.209 +KSB H10 H10 H H 0 25.209 21.501 -1.100 +KSB H11 H11 H H 0 24.263 17.088 -1.572 +KSB H12 H12 H H 0 22.161 16.809 -0.624 +KSB H13 H13 H H 0 15.124 20.072 1.603 +KSB H14 H14 H H 0 19.969 15.837 1.906 +KSB H15 H15 H H 0 19.365 13.806 0.954 +KSB H16 H16 H H 0 17.942 14.824 -3.232 +KSB H17 H17 H H 0 17.731 16.737 -4.443 +KSB H18 H18 H H 0 18.559 21.133 -3.686 +KSB H19 H19 H H 0 19.375 21.236 -1.513 +KSB H20 H20 H H 0 15.313 19.807 3.901 +KSB H21 H21 H H 0 21.315 17.964 6.253 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +KSB C1 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KSB C10 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +KSB C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KSB C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KSB C13 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +KSB C14 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|N<2>,2|C<3>} +KSB C15 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>} +KSB C16 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(H){1|H<1>,1|N<2>,2|C<3>} +KSB C17 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CN){1|C<3>,1|H<1>,1|N<2>} +KSB C18 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<2>} +KSB C19 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +KSB C2 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +KSB C20 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C21 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C22 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +KSB C23 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +KSB C24 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +KSB C25 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +KSB C26 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +KSB C27 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C28 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C29 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +KSB C3 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +KSB C30 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C31 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C32 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +KSB C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +KSB C34 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(H){2|C<3>,2|N<2>} +KSB C35 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|C<3>,2|H<1>} +KSB C36 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +KSB C37 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C38 C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(H){2|C<3>} +KSB C39 C(C[6a]C[6a]2)(N) +KSB C4 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KSB C5 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KSB C6 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KSB C7 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +KSB C8 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +KSB C9 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +KSB N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KSB N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KSB N11 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KSB N12 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +KSB N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +KSB N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KSB N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +KSB N5 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +KSB N6 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KSB N7 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +KSB N74 N(CC[6a]) +KSB N8 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +KSB N9 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|N<2>} +KSB H1 H(C[6a]C[6a]2) +KSB H2 H(C[6a]C[6a]N[6a]) +KSB H3 H(C[6a]C[6a,6a]C[6a]) +KSB H4 H(C[6a]C[6a,6a]C[6a]) +KSB H5 H(C[6a]C[6a]2) 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1.50 +KSB C15 C16 H4 119.539 1.63 +KSB C17 C16 H4 120.138 1.50 +KSB C16 C17 C18 119.761 1.50 +KSB C16 C17 C39 120.411 2.79 +KSB C18 C17 C39 119.828 1.50 +KSB C14 C18 C17 120.685 1.50 +KSB C14 C18 H5 119.329 1.50 +KSB C17 C18 H5 119.985 1.50 +KSB C26 C19 C22 119.877 1.50 +KSB C26 C19 N5 119.908 1.50 +KSB C22 C19 N5 120.215 1.50 +KSB N2 C2 C3 124.071 1.50 +KSB N2 C2 H6 117.760 1.50 +KSB C3 C2 H6 118.169 1.50 +KSB N5 C20 C21 122.153 1.50 +KSB N5 C20 H7 118.851 3.00 +KSB C21 C20 H7 118.996 2.52 +KSB N6 C21 C20 122.209 1.50 +KSB N6 C21 H8 118.759 1.50 +KSB C20 C21 H8 119.032 2.52 +KSB C23 C22 C19 119.625 1.50 +KSB C23 C22 N6 120.160 1.50 +KSB C19 C22 N6 120.215 1.50 +KSB C24 C23 C22 120.498 1.50 +KSB C24 C23 H9 119.806 1.50 +KSB C22 C23 H9 119.696 1.50 +KSB C25 C24 C23 120.498 1.50 +KSB C25 C24 H10 119.696 1.50 +KSB C23 C24 H10 119.806 1.50 +KSB N7 C25 C24 120.160 1.50 +KSB N7 C25 C26 120.215 1.50 +KSB C24 C25 C26 119.625 1.50 +KSB C25 C26 N8 120.215 1.50 +KSB C25 C26 C19 119.877 1.50 +KSB 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+KSB N11 C37 C38 122.209 1.50 +KSB N11 C37 H18 118.759 1.50 +KSB C38 C37 H18 119.032 2.52 +KSB C37 C38 N12 122.153 1.50 +KSB C37 C38 H19 118.996 2.52 +KSB N12 C38 H19 118.851 3.00 +KSB C17 C39 N74 180.000 3.00 +KSB C3 C4 C5 119.240 1.50 +KSB C3 C4 H20 120.391 1.50 +KSB C5 C4 H20 120.369 1.50 +KSB C1 C5 C4 118.239 1.50 +KSB C1 C5 C6 120.424 1.50 +KSB C4 C5 C6 121.337 1.50 +KSB C5 C6 C7 119.623 1.50 +KSB C5 C6 N3 118.567 1.50 +KSB C7 C6 N3 121.811 1.50 +KSB C8 C7 C6 119.623 1.50 +KSB C8 C7 N4 118.567 1.50 +KSB C6 C7 N4 121.811 1.50 +KSB C10 C8 C9 118.239 1.50 +KSB C10 C8 C7 120.424 1.50 +KSB C9 C8 C7 121.337 1.50 +KSB C11 C9 C8 119.240 1.50 +KSB C11 C9 H21 120.391 1.50 +KSB C8 C9 H21 120.369 1.50 +KSB C12 N1 C10 117.185 1.50 +KSB C32 N10 C31 117.496 1.50 +KSB C35 N11 C37 117.496 1.50 +KSB C36 N12 C38 117.711 1.50 +KSB C2 N2 C1 117.185 1.50 +KSB C6 N3 C15 116.796 1.50 +KSB C7 N4 C13 116.796 1.50 +KSB C19 N5 C20 117.711 1.50 +KSB C22 N6 C21 117.496 1.50 +KSB C27 N7 C25 117.496 1.50 +KSB C28 N8 C26 117.711 1.50 +KSB C29 N9 C30 117.711 1.50 +KSB N12 RU N5 90.0 2.69 +KSB N12 RU N8 90.0 2.69 +KSB N12 RU N9 90.0 2.69 +KSB N12 RU N1 180.0 3.12 +KSB N12 RU N2 90.0 2.69 +KSB N5 RU N8 90.0 2.69 +KSB N5 RU N9 180.0 3.12 +KSB N5 RU N1 90.0 2.69 +KSB N5 RU N2 90.0 2.69 +KSB N8 RU N9 90.0 2.69 +KSB N8 RU N1 90.0 2.69 +KSB N8 RU N2 180.0 3.12 +KSB N9 RU N1 90.0 2.69 +KSB N9 RU N2 90.0 2.69 +KSB N1 RU N2 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +KSB const_0 N2 C1 C10 N1 0.000 0.0 1 +KSB const_1 N2 C1 C5 C4 0.000 0.0 1 +KSB const_2 C10 C1 N2 C2 180.000 0.0 1 +KSB const_3 C26 C19 C22 C23 0.000 0.0 1 +KSB const_4 C22 C19 C26 C25 0.000 0.0 1 +KSB const_5 C26 C19 N5 C20 180.000 0.0 1 +KSB const_6 N2 C2 C3 C4 0.000 0.0 1 +KSB const_7 C3 C2 N2 C1 0.000 0.0 1 +KSB const_8 N5 C20 C21 N6 0.000 0.0 1 +KSB const_9 C21 C20 N5 C19 0.000 0.0 1 +KSB const_10 C20 C21 N6 C22 0.000 0.0 1 +KSB const_11 C19 C22 C23 C24 0.000 0.0 1 +KSB const_12 C23 C22 N6 C21 180.000 0.0 1 +KSB const_13 C22 C23 C24 C25 0.000 0.0 1 +KSB const_14 C23 C24 C25 N7 180.000 0.0 1 +KSB const_15 N7 C25 C26 N8 0.000 0.0 1 +KSB const_16 C24 C25 N7 C27 180.000 0.0 1 +KSB const_17 C25 C26 N8 C28 0.000 0.0 1 +KSB const_18 N7 C27 C28 N8 0.000 0.0 1 +KSB const_19 C28 C27 N7 C25 0.000 0.0 1 +KSB const_20 N1 C10 C8 C9 0.000 0.0 1 +KSB const_21 C1 C10 N1 C12 180.000 0.0 1 +KSB const_22 C27 C28 N8 C26 0.000 0.0 1 +KSB const_23 C36 C29 C32 C33 0.000 0.0 1 +KSB const_24 C32 C29 C36 C35 0.000 0.0 1 +KSB const_25 C36 C29 N9 C30 180.000 0.0 1 +KSB const_26 C2 C3 C4 C5 0.000 0.0 1 +KSB const_27 N9 C30 C31 N10 0.000 0.0 1 +KSB const_28 C31 C30 N9 C29 0.000 0.0 1 +KSB const_29 C30 C31 N10 C32 0.000 0.0 1 +KSB const_30 C29 C32 C33 C34 0.000 0.0 1 +KSB const_31 C33 C32 N10 C31 180.000 0.0 1 +KSB const_32 C32 C33 C34 C35 0.000 0.0 1 +KSB const_33 C33 C34 C35 N11 180.000 0.0 1 +KSB const_34 N11 C35 C36 C29 180.000 0.0 1 +KSB const_35 C34 C35 N11 C37 180.000 0.0 1 +KSB const_36 C35 C36 N12 C38 0.000 0.0 1 +KSB const_37 C9 C11 C12 N1 0.000 0.0 1 +KSB const_38 C12 C11 C9 C8 0.000 0.0 1 +KSB const_39 N11 C37 C38 N12 0.000 0.0 1 +KSB const_40 C38 C37 N11 C35 0.000 0.0 1 +KSB const_41 C37 C38 N12 C36 0.000 0.0 1 +KSB const_42 C3 C4 C5 C1 0.000 0.0 1 +KSB const_43 C1 C5 C6 C7 0.000 0.0 1 +KSB const_44 C5 C6 C7 C8 0.000 0.0 1 +KSB const_45 C5 C6 N3 C15 180.000 0.0 1 +KSB const_46 C6 C7 C8 C10 0.000 0.0 1 +KSB const_47 C8 C7 N4 C13 180.000 0.0 1 +KSB const_48 C10 C8 C9 C11 0.000 0.0 1 +KSB const_49 C11 C12 N1 C10 0.000 0.0 1 +KSB const_50 C15 C13 N4 C7 0.000 0.0 1 +KSB const_51 N4 C13 C14 C18 180.000 0.0 1 +KSB const_52 N4 C13 C15 N3 0.000 0.0 1 +KSB const_53 C13 C14 C18 C17 0.000 0.0 1 +KSB const_54 C13 C15 N3 C6 0.000 0.0 1 +KSB const_55 N3 C15 C16 C17 180.000 0.0 1 +KSB const_56 C15 C16 C17 C39 180.000 0.0 1 +KSB const_57 C39 C17 C18 C14 180.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +KSB plan-12 RU 0.060 +KSB plan-12 N12 0.060 +KSB plan-12 C36 0.060 +KSB plan-12 C38 0.060 +KSB plan-13 RU 0.060 +KSB plan-13 N8 0.060 +KSB plan-13 C28 0.060 +KSB plan-13 C26 0.060 +KSB plan-14 RU 0.060 +KSB plan-14 N9 0.060 +KSB plan-14 C29 0.060 +KSB plan-14 C30 0.060 +KSB plan-15 RU 0.060 +KSB plan-15 N5 0.060 +KSB plan-15 C19 0.060 +KSB plan-15 C20 0.060 +KSB plan-16 RU 0.060 +KSB plan-16 N2 0.060 +KSB plan-16 C2 0.060 +KSB plan-16 C1 0.060 +KSB plan-17 RU 0.060 +KSB plan-17 N1 0.060 +KSB plan-17 C12 0.060 +KSB plan-17 C10 0.060 +KSB plan-1 C1 0.020 +KSB plan-1 C10 0.020 +KSB plan-1 C2 0.020 +KSB plan-1 C3 0.020 +KSB plan-1 C4 0.020 +KSB plan-1 C5 0.020 +KSB plan-1 C6 0.020 +KSB plan-1 H13 0.020 +KSB plan-1 H20 0.020 +KSB plan-1 H6 0.020 +KSB plan-1 N2 0.020 +KSB plan-2 C1 0.020 +KSB plan-2 C10 0.020 +KSB plan-2 C4 0.020 +KSB plan-2 C5 0.020 +KSB plan-2 C6 0.020 +KSB plan-2 C7 0.020 +KSB plan-2 C8 0.020 +KSB plan-2 C9 0.020 +KSB plan-2 N1 0.020 +KSB plan-2 N2 0.020 +KSB plan-2 N3 0.020 +KSB plan-2 N4 0.020 +KSB plan-3 C19 0.020 +KSB plan-3 C20 0.020 +KSB plan-3 C21 0.020 +KSB plan-3 C22 0.020 +KSB plan-3 C23 0.020 +KSB plan-3 C26 0.020 +KSB plan-3 H7 0.020 +KSB plan-3 H8 0.020 +KSB plan-3 N5 0.020 +KSB plan-3 N6 0.020 +KSB plan-4 C19 0.020 +KSB plan-4 C22 0.020 +KSB plan-4 C23 0.020 +KSB plan-4 C24 0.020 +KSB plan-4 C25 0.020 +KSB plan-4 C26 0.020 +KSB plan-4 H10 0.020 +KSB plan-4 H9 0.020 +KSB plan-4 N5 0.020 +KSB plan-4 N6 0.020 +KSB plan-4 N7 0.020 +KSB plan-4 N8 0.020 +KSB plan-5 C19 0.020 +KSB plan-5 C24 0.020 +KSB plan-5 C25 0.020 +KSB plan-5 C26 0.020 +KSB plan-5 C27 0.020 +KSB plan-5 C28 0.020 +KSB plan-5 H11 0.020 +KSB plan-5 H12 0.020 +KSB plan-5 N7 0.020 +KSB plan-5 N8 0.020 +KSB plan-6 C1 0.020 +KSB plan-6 C10 0.020 +KSB plan-6 C11 0.020 +KSB plan-6 C12 0.020 +KSB plan-6 C7 0.020 +KSB plan-6 C8 0.020 +KSB plan-6 C9 0.020 +KSB plan-6 H1 0.020 +KSB plan-6 H2 0.020 +KSB plan-6 H21 0.020 +KSB plan-6 N1 0.020 +KSB plan-7 C29 0.020 +KSB plan-7 C30 0.020 +KSB plan-7 C31 0.020 +KSB plan-7 C32 0.020 +KSB plan-7 C33 0.020 +KSB plan-7 C36 0.020 +KSB plan-7 H14 0.020 +KSB plan-7 H15 0.020 +KSB plan-7 N10 0.020 +KSB plan-7 N9 0.020 +KSB plan-8 C29 0.020 +KSB plan-8 C32 0.020 +KSB plan-8 C33 0.020 +KSB plan-8 C34 0.020 +KSB plan-8 C35 0.020 +KSB plan-8 C36 0.020 +KSB plan-8 H16 0.020 +KSB plan-8 H17 0.020 +KSB plan-8 N10 0.020 +KSB plan-8 N11 0.020 +KSB plan-8 N12 0.020 +KSB plan-8 N9 0.020 +KSB plan-9 C29 0.020 +KSB plan-9 C34 0.020 +KSB plan-9 C35 0.020 +KSB plan-9 C36 0.020 +KSB plan-9 C37 0.020 +KSB plan-9 C38 0.020 +KSB plan-9 H18 0.020 +KSB plan-9 H19 0.020 +KSB plan-9 N11 0.020 +KSB plan-9 N12 0.020 +KSB plan-10 C13 0.020 +KSB plan-10 C14 0.020 +KSB plan-10 C15 0.020 +KSB plan-10 C16 0.020 +KSB plan-10 C5 0.020 +KSB plan-10 C6 0.020 +KSB plan-10 C7 0.020 +KSB plan-10 C8 0.020 +KSB plan-10 N3 0.020 +KSB plan-10 N4 0.020 +KSB plan-11 C13 0.020 +KSB plan-11 C14 0.020 +KSB plan-11 C15 0.020 +KSB plan-11 C16 0.020 +KSB plan-11 C17 0.020 +KSB plan-11 C18 0.020 +KSB plan-11 C39 0.020 +KSB plan-11 H3 0.020 +KSB plan-11 H4 0.020 +KSB plan-11 H5 0.020 +KSB plan-11 N3 0.020 +KSB plan-11 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +KSB ring-1 C1 YES +KSB ring-1 C2 YES +KSB ring-1 C3 YES +KSB ring-1 C4 YES +KSB ring-1 C5 YES +KSB ring-1 N2 YES +KSB ring-2 C1 YES +KSB ring-2 C10 YES +KSB ring-2 C5 YES +KSB ring-2 C6 YES +KSB ring-2 C7 YES +KSB ring-2 C8 YES +KSB ring-3 C19 YES +KSB ring-3 C20 YES +KSB ring-3 C21 YES +KSB ring-3 C22 YES +KSB ring-3 N5 YES +KSB ring-3 N6 YES +KSB ring-4 C19 YES +KSB ring-4 C22 YES +KSB ring-4 C23 YES +KSB ring-4 C24 YES +KSB ring-4 C25 YES +KSB ring-4 C26 YES +KSB ring-5 C25 YES +KSB ring-5 C26 YES +KSB ring-5 C27 YES +KSB ring-5 C28 YES +KSB ring-5 N7 YES +KSB ring-5 N8 YES +KSB ring-6 C10 YES +KSB ring-6 C11 YES +KSB ring-6 C12 YES +KSB ring-6 C8 YES +KSB ring-6 C9 YES +KSB ring-6 N1 YES +KSB ring-7 C29 YES +KSB ring-7 C30 YES +KSB ring-7 C31 YES +KSB ring-7 C32 YES +KSB ring-7 N10 YES +KSB ring-7 N9 YES +KSB ring-8 C29 YES +KSB ring-8 C32 YES +KSB ring-8 C33 YES +KSB ring-8 C34 YES +KSB ring-8 C35 YES +KSB ring-8 C36 YES +KSB ring-9 C35 YES +KSB ring-9 C36 YES +KSB ring-9 C37 YES +KSB ring-9 C38 YES +KSB ring-9 N11 YES +KSB ring-9 N12 YES +KSB ring-10 C13 YES +KSB ring-10 C15 YES +KSB ring-10 C6 YES +KSB ring-10 C7 YES +KSB ring-10 N3 YES +KSB ring-10 N4 YES +KSB ring-11 C13 YES +KSB ring-11 C14 YES +KSB ring-11 C15 YES +KSB ring-11 C16 YES +KSB ring-11 C17 YES +KSB ring-11 C18 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +KSB acedrg 311 'dictionary generator' +KSB 'acedrg_database' 12 'data source' +KSB rdkit 2019.09.1 'Chemoinformatics tool' +KSB servalcat 0.4.93 'optimization tool' +KSB metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KYS.cif b/k/KYS.cif index be9728cb57..ed208ce272 100644 --- a/k/KYS.cif +++ b/k/KYS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KYS KYS . NON-POLYMER 67 36 . data_comp_KYS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,74 +20,74 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KYS RU1 RU1 RU RU 3.00 26.947 29.172 -18.097 -KYS O56 O56 O O 0 14.545 29.653 -7.581 -KYS C54 C54 C CR5 0 15.703 29.495 -7.995 -KYS N55 N55 N NH1 0 16.826 29.595 -7.262 -KYS C50 C50 C CH1 0 18.027 29.298 -8.011 -KYS C51 C51 C CH2 0 18.708 28.002 -7.568 -KYS S52 S52 S S2 0 18.024 26.693 -8.577 -KYS N53 N53 N NH1 0 16.059 29.202 -9.260 -KYS C49 C49 C CH1 0 17.492 29.132 -9.458 -KYS C48 C48 C CH1 0 18.051 27.784 -10.032 -KYS C47 C47 C CH2 0 17.352 27.155 -11.242 -KYS C46 C46 C CH2 0 18.113 26.036 -11.964 -KYS C45 C45 C CH2 0 17.406 25.479 -13.209 -KYS C40 C40 C CH2 0 18.188 24.454 -14.028 -KYS C39 C39 C C 0 19.328 25.054 -14.832 -KYS O41 O41 O O 0 19.102 25.825 -15.773 -KYS N19 N19 N NH1 0 20.592 24.737 -14.415 -KYS C21 C21 C CR6 0 21.848 25.333 -14.717 -KYS C22 C22 C CR16 0 21.984 26.652 -15.150 -KYS C23 C23 C CR16 0 23.227 27.173 -15.440 -KYS C20 C20 C CR16 0 22.989 24.535 -14.635 -KYS C24 C24 C CR16 0 24.233 25.050 -14.935 -KYS C33 C33 C CR6 0 24.356 26.374 -15.338 -KYS S30 S30 S S3 0 25.939 27.060 -15.738 -KYS O31 O31 O O 0 26.114 28.249 -14.945 -KYS O32 O32 O O 0 26.940 26.028 -15.630 -KYS N26 N26 N N -1 25.911 27.523 -17.289 -KYS CL2 CL2 CL CL -1 28.893 28.204 -17.079 -KYS C6 C6 C CR16 0 25.755 30.709 -17.117 -KYS C7 C7 C CR16 0 27.100 31.042 -16.967 -KYS C8 C8 C CR16 0 27.925 31.128 -18.087 -KYS C9 C9 C CR16 0 27.402 30.896 -19.358 -KYS C10 C10 C CR16 0 26.054 30.563 -19.510 -KYS C5 C5 C CR16 0 25.228 30.468 -18.390 -KYS C28 C28 C CH2 0 25.412 26.650 -18.350 -KYS C29 C29 C CH2 0 25.948 27.028 -19.694 -KYS N27 N27 N NH1 -1 27.210 27.718 -19.581 -KYS HN55 HN55 H H 0 16.812 29.804 -6.425 -KYS H50 H50 H H 0 18.658 30.055 -7.957 -KYS H511 H511 H H 0 18.530 27.828 -6.610 -KYS H512 H512 H H 0 19.687 28.064 -7.701 -KYS HN53 HN53 H H 0 15.469 29.090 -9.880 -KYS H49 H49 H H 0 17.786 29.889 -10.019 -KYS H48 H48 H H 0 19.008 27.936 -10.281 -KYS H471 H471 H H 0 17.162 27.866 -11.891 -KYS H472 H472 H H 0 16.489 26.797 -10.943 -KYS H461 H461 H H 0 18.263 25.296 -11.337 -KYS H462 H462 H H 0 18.997 26.374 -12.232 -KYS H451 H451 H H 0 17.177 26.233 -13.798 -KYS H452 H452 H H 0 16.561 25.069 -12.924 -KYS H401 H401 H H 0 17.569 24.013 -14.649 -KYS H402 H402 H H 0 18.538 23.763 -13.424 -KYS HN19 HN19 H H 0 20.664 24.026 -13.896 -KYS H22 H22 H H 0 21.228 27.203 -15.208 -KYS H23 H23 H H 0 23.306 28.065 -15.715 -KYS H20 H20 H H 0 22.911 23.640 -14.361 -KYS H24 H24 H H 0 24.990 24.504 -14.865 -KYS H6 H6 H H 0 25.197 30.647 -16.358 -KYS H7 H7 H H 0 27.454 31.201 -16.106 -KYS H8 H8 H H 0 28.835 31.355 -17.986 -KYS H9 H9 H H 0 27.962 30.956 -20.116 -KYS H10 H10 H H 0 25.702 30.401 -20.371 -KYS H5 H5 H H 0 24.316 30.246 -18.491 -KYS H281 H281 H H 0 24.446 26.690 -18.365 -KYS H282 H282 H H 0 25.659 25.736 -18.152 -KYS H291 H291 H H 0 25.304 27.567 -20.164 -KYS H292 H292 H H 0 26.033 26.245 -20.246 -KYS HN27 HN27 H H 0 27.890 27.201 -19.379 +KYS RU1 RU1 RU RU 3.00 26.870 29.240 -18.184 +KYS O56 O56 O O 0 14.270 29.811 -8.239 +KYS C54 C54 C CR5 0 15.474 29.626 -8.472 +KYS N55 N55 N NH1 0 16.487 29.829 -7.610 +KYS C50 C50 C CH1 0 17.783 29.490 -8.156 +KYS C51 C51 C CH2 0 18.440 28.307 -7.445 +KYS S52 S52 S S2 0 17.862 26.835 -8.278 +KYS N53 N53 N NH1 0 15.999 29.198 -9.635 +KYS C49 C49 C CH1 0 17.443 29.093 -9.617 +KYS C48 C48 C CH1 0 18.042 27.667 -9.887 +KYS C47 C47 C CH2 0 17.459 26.830 -11.031 +KYS C46 C46 C CH2 0 18.274 25.607 -11.470 +KYS C45 C45 C CH2 0 17.670 24.814 -12.645 +KYS C40 C40 C CH2 0 18.629 23.929 -13.442 +KYS C39 C39 C C 0 19.595 24.696 -14.331 +KYS O41 O41 O O 0 19.182 25.496 -15.179 +KYS N19 N19 N NH1 0 20.918 24.384 -14.187 +KYS C21 C21 C CR6 0 22.092 25.059 -14.625 +KYS C22 C22 C CR16 0 22.127 26.414 -14.959 +KYS C23 C23 C CR16 0 23.306 27.014 -15.350 +KYS C20 C20 C CR16 0 23.286 24.340 -14.635 +KYS C24 C24 C CR16 0 24.465 24.934 -15.033 +KYS C33 C33 C CR6 0 24.482 26.278 -15.386 +KYS S30 S30 S S3 0 25.987 27.061 -15.891 +KYS O31 O31 O O 0 26.169 28.231 -15.070 +KYS O32 O32 O O 0 27.040 26.077 -15.899 +KYS N26 N26 N N -1 25.810 27.572 -17.418 +KYS CL2 CL2 CL CL -1 28.864 28.206 -17.339 +KYS C6 C6 C CR16 0 25.773 30.785 -17.109 +KYS C7 C7 C CR16 0 27.134 31.071 -17.011 +KYS C8 C8 C CR16 0 27.910 31.163 -18.165 +KYS C9 C9 C CR16 0 27.324 30.984 -19.416 +KYS C10 C10 C CR16 0 25.960 30.697 -19.516 +KYS C5 C5 C CR16 0 25.183 30.596 -18.362 +KYS C28 C28 C CH2 0 25.246 26.750 -18.486 +KYS C29 C29 C CH2 0 25.743 27.167 -19.833 +KYS N27 N27 N NH1 -1 27.017 27.838 -19.736 +KYS HN55 HN55 H H 0 16.357 30.132 -6.812 +KYS H50 H50 H H 0 18.376 30.279 -8.138 +KYS H511 H511 H H 0 18.181 28.289 -6.490 +KYS H512 H512 H H 0 19.426 28.373 -7.503 +KYS HN53 HN53 H H 0 15.500 29.023 -10.317 +KYS H49 H49 H H 0 17.830 29.748 -10.247 +KYS H48 H48 H H 0 19.020 27.780 -10.062 +KYS H471 H471 H H 0 17.341 27.416 -11.810 +KYS H472 H472 H H 0 16.567 26.525 -10.761 +KYS H461 H461 H H 0 18.371 24.999 -10.705 +KYS H462 H462 H H 0 19.178 25.904 -11.720 +KYS H451 H451 H H 0 17.250 25.448 -13.269 +KYS H452 H452 H H 0 16.952 24.248 -12.288 +KYS H401 H401 H H 0 18.100 23.327 -14.008 +KYS H402 H402 H H 0 19.136 23.371 -12.813 +KYS HN19 HN19 H H 0 21.093 23.630 -13.763 +KYS H22 H22 H H 0 21.337 26.919 -14.939 +KYS H23 H23 H H 0 23.311 27.919 -15.590 +KYS H20 H20 H H 0 23.282 23.428 -14.406 +KYS H24 H24 H H 0 25.253 24.429 -15.054 +KYS H6 H6 H H 0 25.249 30.718 -16.327 +KYS H7 H7 H H 0 27.531 31.194 -16.163 +KYS H8 H8 H H 0 28.831 31.359 -18.100 +KYS H9 H9 H H 0 27.850 31.048 -20.197 +KYS H10 H10 H H 0 25.565 30.571 -20.364 +KYS H5 H5 H H 0 24.261 30.405 -18.427 +KYS H281 H281 H H 0 24.282 26.817 -18.463 +KYS H282 H282 H H 0 25.477 25.824 -18.329 +KYS H291 H291 H H 0 25.092 27.729 -20.264 +KYS H292 H292 H H 0 25.802 26.402 -20.413 +KYS HN27 HN27 H H 0 27.698 27.304 -19.590 loop_ _chem_comp_tree.comp_id @@ -257,15 +256,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KYS N26 RU1 SING n 2.1 0.03 2.1 0.03 -KYS RU1 C10 SING n 2.19 0.02 2.19 0.02 -KYS RU1 N27 SING n 2.1 0.03 2.1 0.03 -KYS RU1 C9 SING n 2.2 0.02 2.2 0.02 -KYS RU1 C5 SING n 2.19 0.02 2.19 0.02 -KYS RU1 C8 SING n 2.21 0.03 2.21 0.03 -KYS RU1 CL2 SING n 2.4 0.02 2.4 0.02 -KYS RU1 C6 SING n 2.19 0.02 2.19 0.02 -KYS RU1 C7 SING n 2.21 0.02 2.21 0.02 +KYS N26 RU1 SINGLE n 2.1 0.03 2.1 0.03 +KYS RU1 C10 SINGLE n 2.19 0.02 2.19 0.02 +KYS RU1 N27 SINGLE n 2.1 0.03 2.1 0.03 +KYS RU1 C9 SINGLE n 2.2 0.02 2.2 0.02 +KYS RU1 C5 SINGLE n 2.19 0.02 2.19 0.02 +KYS RU1 C8 SINGLE n 2.21 0.03 2.21 0.03 +KYS RU1 CL2 SINGLE n 2.4 0.02 2.4 0.02 +KYS RU1 C6 SINGLE n 2.19 0.02 2.19 0.02 +KYS RU1 C7 SINGLE n 2.21 0.02 2.21 0.02 KYS O56 C54 DOUBLE n 1.240 0.0100 1.240 0.0100 KYS C54 N53 SINGLE n 1.346 0.0100 1.346 0.0100 KYS C54 N55 SINGLE n 1.346 0.0100 1.346 0.0100 @@ -342,6 +341,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +KYS RU1 N26 S30 109.47 5.0 +KYS RU1 N26 C28 109.47 5.0 KYS RU1 N27 C29 109.47 5.0 KYS RU1 N27 HN27 109.47 5.0 KYS O56 C54 N53 125.896 1.55 @@ -464,42 +465,42 @@ KYS N27 C29 H291 109.674 3.00 KYS N27 C29 H292 109.674 3.00 KYS H291 C29 H292 102.545 3.00 KYS C29 N27 HN27 113.646 3.00 -KYS N26 RU1 C6 95.609 5.35 -KYS N26 RU1 C10 127.515 16.017 -KYS N26 RU1 C5 100.227 8.945 -KYS N26 RU1 CL2 85.586 1.986 -KYS N26 RU1 C7 115.571 13.8 -KYS N26 RU1 C8 149.24 16.011 -KYS N26 RU1 C9 158.113 11.046 -KYS N26 RU1 N27 78.698 3.864 +KYS N26 RU1 C6 95.61 5.35 +KYS N26 RU1 C10 127.52 16.02 +KYS N26 RU1 C5 100.23 8.94 +KYS N26 RU1 CL2 85.59 1.99 +KYS N26 RU1 C7 115.57 13.8 +KYS N26 RU1 C8 149.24 16.01 +KYS N26 RU1 C9 158.11 11.05 +KYS N26 RU1 N27 78.7 3.86 KYS C6 RU1 C10 67.68 0.7 -KYS C6 RU1 C5 37.681 0.495 -KYS C6 RU1 CL2 127.043 16.251 -KYS C6 RU1 C7 37.308 0.58 -KYS C6 RU1 C8 67.379 0.717 -KYS C6 RU1 C9 79.694 0.869 -KYS C6 RU1 N27 146.205 16.519 -KYS C10 RU1 C5 37.607 0.492 -KYS C10 RU1 CL2 145.667 16.203 -KYS C10 RU1 C7 79.919 0.867 -KYS C10 RU1 C8 67.626 0.686 -KYS C10 RU1 C9 37.583 0.552 -KYS C10 RU1 N27 94.699 4.163 -KYS C5 RU1 CL2 156.503 9.752 -KYS C5 RU1 C7 67.769 0.692 -KYS C5 RU1 C8 80.136 0.797 -KYS C5 RU1 C9 67.782 0.69 -KYS C5 RU1 N27 112.493 13.256 -KYS CL2 RU1 C7 98.404 9.644 -KYS CL2 RU1 C8 91.991 4.638 -KYS CL2 RU1 C9 111.53 13.894 -KYS CL2 RU1 N27 85.602 1.895 -KYS C7 RU1 C8 37.347 0.577 -KYS C7 RU1 C9 67.287 0.745 -KYS C7 RU1 N27 159.207 9.341 -KYS C8 RU1 C9 37.265 0.55 -KYS C8 RU1 N27 130.899 16.184 -KYS C9 RU1 N27 102.401 9.862 +KYS C6 RU1 C5 37.68 0.5 +KYS C6 RU1 CL2 127.04 16.25 +KYS C6 RU1 C7 37.31 0.58 +KYS C6 RU1 C8 67.38 0.72 +KYS C6 RU1 C9 79.69 0.87 +KYS C6 RU1 N27 146.21 16.52 +KYS C10 RU1 C5 37.61 0.49 +KYS C10 RU1 CL2 145.67 16.2 +KYS C10 RU1 C7 79.92 0.87 +KYS C10 RU1 C8 67.63 0.69 +KYS C10 RU1 C9 37.58 0.55 +KYS C10 RU1 N27 94.7 4.16 +KYS C5 RU1 CL2 156.5 9.75 +KYS C5 RU1 C7 67.77 0.69 +KYS C5 RU1 C8 80.14 0.8 +KYS C5 RU1 C9 67.78 0.69 +KYS C5 RU1 N27 112.49 13.26 +KYS CL2 RU1 C7 98.4 9.64 +KYS CL2 RU1 C8 91.99 4.64 +KYS CL2 RU1 C9 111.53 13.89 +KYS CL2 RU1 N27 85.6 1.9 +KYS C7 RU1 C8 37.35 0.58 +KYS C7 RU1 C9 67.29 0.75 +KYS C7 RU1 N27 159.21 9.34 +KYS C8 RU1 C9 37.27 0.55 +KYS C8 RU1 N27 130.9 16.18 +KYS C9 RU1 N27 102.4 9.86 loop_ _chem_comp_tor.comp_id @@ -511,55 +512,39 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KYS sp3_sp3_52 C40 C45 C46 C47 180.000 10.0 3 -KYS sp3_sp3_61 C39 C40 C45 C46 180.000 10.0 3 -KYS sp2_sp3_14 O41 C39 C40 C45 120.000 20.0 6 -KYS sp2_sp2_49 C40 C39 N19 C21 180.000 5.0 2 -KYS sp2_sp2_52 O41 C39 N19 HN19 180.000 5.0 2 -KYS sp2_sp2_53 C20 C21 N19 C39 180.000 5.0 2 -KYS sp2_sp2_56 C22 C21 N19 HN19 180.000 5.0 2 -KYS const_57 C20 C21 C22 C23 0.000 0.0 1 -KYS const_60 N19 C21 C22 H22 0.000 0.0 1 -KYS const_21 C24 C20 C21 C22 0.000 0.0 1 -KYS const_24 H20 C20 C21 N19 0.000 0.0 1 -KYS const_37 C21 C22 C23 C33 0.000 0.0 1 -KYS const_40 H22 C22 C23 H23 0.000 0.0 1 -KYS const_33 C22 C23 C33 C24 0.000 0.0 1 -KYS const_36 H23 C23 C33 S30 0.000 0.0 1 -KYS const_25 C21 C20 C24 C33 0.000 0.0 1 -KYS const_28 H20 C20 C24 H24 0.000 0.0 1 -KYS sp2_sp2_45 N53 C54 N55 C50 0.000 5.0 1 -KYS sp2_sp2_48 O56 C54 N55 HN55 0.000 5.0 1 -KYS sp2_sp2_41 N55 C54 N53 C49 0.000 5.0 1 -KYS sp2_sp2_44 O56 C54 N53 HN53 0.000 5.0 1 -KYS const_29 C20 C24 C33 C23 0.000 0.0 1 -KYS const_32 H24 C24 C33 S30 0.000 0.0 1 -KYS sp2_sp3_21 C23 C33 S30 N26 30.000 20.0 6 -KYS sp2_sp3_26 C28 N26 S30 O32 120.000 20.0 6 -KYS sp2_sp3_29 S30 N26 C28 C29 120.000 20.0 6 -KYS const_61 C5 C6 C7 C8 0.000 0.0 1 -KYS const_64 H6 C6 C7 H7 0.000 0.0 1 -KYS const_sp2_sp2_1 C10 C5 C6 C7 0.000 0.0 1 -KYS const_sp2_sp2_4 H5 C5 C6 H6 0.000 0.0 1 -KYS const_17 C6 C7 C8 C9 0.000 0.0 1 -KYS const_20 H7 C7 C8 H8 0.000 0.0 1 -KYS const_13 C7 C8 C9 C10 0.000 0.0 1 -KYS const_16 H8 C8 C9 H9 0.000 0.0 1 -KYS sp2_sp3_7 C54 N55 C50 C49 0.000 20.0 6 -KYS const_sp2_sp2_9 C5 C10 C9 C8 0.000 0.0 1 -KYS const_12 H10 C10 C9 H9 0.000 0.0 1 -KYS const_sp2_sp2_5 C9 C10 C5 C6 0.000 0.0 1 -KYS const_sp2_sp2_8 H10 C10 C5 H5 0.000 0.0 1 -KYS sp3_sp3_70 N26 C28 C29 N27 180.000 10.0 3 -KYS sp2_sp3_32 HN27 N27 C29 C28 120.000 20.0 6 -KYS sp3_sp3_28 N55 C50 C51 S52 60.000 10.0 3 -KYS sp3_sp3_1 N53 C49 C50 N55 60.000 10.0 3 -KYS sp3_sp3_22 C50 C51 S52 C48 -60.000 10.0 3 -KYS sp3_sp3_20 C47 C48 S52 C51 -60.000 10.0 3 -KYS sp2_sp3_1 C54 N53 C49 C50 0.000 20.0 6 -KYS sp3_sp3_13 C47 C48 C49 C50 180.000 10.0 3 -KYS sp3_sp3_34 C46 C47 C48 S52 180.000 10.0 3 -KYS sp3_sp3_43 C45 C46 C47 C48 180.000 10.0 3 +KYS sp3_sp3_1 C40 C45 C46 C47 180.000 10.0 3 +KYS sp3_sp3_2 C39 C40 C45 C46 180.000 10.0 3 +KYS sp2_sp3_1 O41 C39 C40 C45 120.000 20.0 6 +KYS sp2_sp2_1 C40 C39 N19 C21 180.000 5.0 2 +KYS sp2_sp2_2 C20 C21 N19 C39 180.000 5.0 2 +KYS const_0 N19 C21 C22 C23 180.000 0.0 1 +KYS const_1 C24 C20 C21 N19 180.000 0.0 1 +KYS const_2 C21 C22 C23 C33 0.000 0.0 1 +KYS const_3 C22 C23 C33 S30 180.000 0.0 1 +KYS const_4 C21 C20 C24 C33 0.000 0.0 1 +KYS sp2_sp2_3 O56 C54 N55 C50 180.000 5.0 1 +KYS sp2_sp2_4 O56 C54 N53 C49 180.000 5.0 1 +KYS const_5 C20 C24 C33 S30 180.000 0.0 1 +KYS sp2_sp3_2 C23 C33 S30 N26 30.000 20.0 6 +KYS sp2_sp3_3 C28 N26 S30 O32 120.000 20.0 6 +KYS sp2_sp3_4 S30 N26 C28 C29 120.000 20.0 6 +KYS const_6 C5 C6 C7 C8 0.000 0.0 1 +KYS const_7 C10 C5 C6 C7 0.000 0.0 1 +KYS const_8 C6 C7 C8 C9 0.000 0.0 1 +KYS const_9 C7 C8 C9 C10 0.000 0.0 1 +KYS sp2_sp3_5 C54 N55 C50 C49 0.000 20.0 6 +KYS const_10 C5 C10 C9 C8 0.000 0.0 1 +KYS const_11 C9 C10 C5 C6 0.000 0.0 1 +KYS sp3_sp3_3 N26 C28 C29 N27 180.000 10.0 3 +KYS sp2_sp3_6 HN27 N27 C29 C28 120.000 20.0 6 +KYS sp3_sp3_4 N55 C50 C51 S52 60.000 10.0 3 +KYS sp3_sp3_5 N53 C49 C50 N55 60.000 10.0 3 +KYS sp3_sp3_6 C50 C51 S52 C48 -60.000 10.0 3 +KYS sp3_sp3_7 C47 C48 S52 C51 -60.000 10.0 3 +KYS sp2_sp3_7 C54 N53 C49 C50 0.000 20.0 6 +KYS sp3_sp3_8 C47 C48 C49 C50 180.000 10.0 3 +KYS sp3_sp3_9 C46 C47 C48 S52 180.000 10.0 3 +KYS sp3_sp3_10 C45 C46 C47 C48 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -657,14 +642,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KYS acedrg 290 "dictionary generator" -KYS acedrg_database 12 "data source" -KYS rdkit 2019.09.1 "Chemoinformatics tool" -KYS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KYS servalcat 0.4.62 'optimization tool' +KYS acedrg 311 'dictionary generator' +KYS 'acedrg_database' 12 'data source' +KYS rdkit 2019.09.1 'Chemoinformatics tool' +KYS servalcat 0.4.93 'optimization tool' +KYS metalCoord 0.1.63 'metal coordination analysis' diff --git a/k/KYT.cif b/k/KYT.cif index d65c0b6dfe..0234757097 100644 --- a/k/KYT.cif +++ b/k/KYT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level KYT KYT . NON-POLYMER 72 33 . data_comp_KYT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -KYT RU1 RU1 RU RU 1.00 3.869 -5.627 0.333 -KYT CL1 CL1 CL CL -1 5.278 -3.652 0.302 -KYT N1 N1 N N32 0 5.716 -6.531 1.505 -KYT C1 C1 C CH1 0 6.451 -7.397 0.579 -KYT C2 C2 C CH2 0 7.944 -7.689 0.823 -KYT C3 C3 C CR6 0 2.100 -4.525 0.589 -KYT C4 C4 C CH1 0 1.941 -2.996 0.628 -KYT C5 C5 C CH3 0 2.191 -2.202 -0.671 -KYT C6 C6 C CH3 0 0.570 -2.634 1.223 -KYT C7 C7 C CR16 0 2.591 -5.216 1.695 -KYT C8 C8 C CR16 0 2.719 -6.599 1.690 -KYT C9 C9 C CR6 0 2.363 -7.352 0.593 -KYT C10 C10 C CH3 0 2.512 -8.857 0.591 -KYT C11 C11 C CR16 0 1.726 -5.301 -0.509 -KYT C12 C12 C CR16 0 1.868 -6.680 -0.502 -KYT N2 N2 N N32 0 5.079 -6.672 -1.326 -KYT C13 C13 C CH1 0 6.450 -6.738 -0.818 -KYT C14 C14 C CH2 0 7.493 -7.584 -1.552 -KYT N3 N3 N NH0 0 8.540 -7.690 -0.525 -KYT C15 C15 C C 0 9.855 -7.722 -0.789 -KYT O1 O1 O O 0 10.485 -6.664 -0.861 -KYT C16 C16 C CH2 0 10.547 -9.048 -1.007 -KYT C17 C17 C CH2 0 11.480 -9.445 0.141 -KYT C18 C18 C CH2 0 12.517 -10.560 -0.131 -KYT C19 C19 C CH2 0 13.977 -10.149 -0.387 -KYT C20 C20 C CH1 0 15.069 -10.987 0.302 -KYT C21 C21 C CH1 0 16.497 -11.091 -0.340 -KYT N4 N4 N NH1 0 17.115 -9.847 -0.746 -KYT S1 S1 S S2 0 15.445 -10.362 1.968 -KYT C22 C22 C CH2 0 16.804 -11.515 2.121 -KYT C23 C23 C CH1 0 17.479 -11.596 0.750 -KYT N5 N5 N NH1 0 18.597 -10.691 0.605 -KYT C24 C24 C CR5 0 18.348 -9.670 -0.235 -KYT O2 O2 O O 0 19.117 -8.731 -0.490 -KYT HAF1 HAF1 H H 0 5.476 -7.003 2.215 -KYT HAF2 HAF2 H H 0 6.222 -5.848 1.769 -KYT HAE HAE H H 0 5.967 -8.264 0.525 -KYT HAD1 HAD1 H H 0 8.068 -8.572 1.265 -KYT HAD2 HAD2 H H 0 8.357 -6.982 1.390 -KYT H10 H10 H H 0 2.625 -2.688 1.280 -KYT H81C H81C H H 0 2.205 -1.249 -0.476 -KYT H82C H82C H H 0 1.486 -2.391 -1.314 -KYT H83C H83C H H 0 3.046 -2.462 -1.051 -KYT H71C H71C H H 0 0.434 -3.133 2.046 -KYT H72C H72C H H 0 -0.134 -2.860 0.591 -KYT H73C H73C H H 0 0.536 -1.681 1.418 -KYT H1 H1 H H 0 2.845 -4.733 2.464 -KYT H2 H2 H H 0 3.067 -7.034 2.452 -KYT H91C H91C H H 0 1.854 -9.253 -0.007 -KYT H92C H92C H H 0 2.373 -9.203 1.490 -KYT H93C H93C H H 0 3.404 -9.095 0.290 -KYT H5 H5 H H 0 1.379 -4.882 -1.280 -KYT H4 H4 H H 0 1.613 -7.174 -1.265 -KYT HAI1 HAI1 H H 0 5.069 -6.191 -2.070 -KYT HAI2 HAI2 H H 0 4.749 -7.482 -1.491 -KYT HAH HAH H H 0 6.804 -5.816 -0.737 -KYT HAG1 HAG1 H H 0 7.833 -7.119 -2.365 -KYT HAG2 HAG2 H H 0 7.142 -8.481 -1.808 -KYT H401 H401 H H 0 11.060 -9.004 -1.840 -KYT H402 H402 H H 0 9.871 -9.746 -1.124 -KYT H451 H451 H H 0 10.924 -9.742 0.894 -KYT H452 H452 H H 0 11.953 -8.640 0.447 -KYT H461 H461 H H 0 12.209 -11.082 -0.905 -KYT H462 H462 H H 0 12.490 -11.175 0.634 -KYT H471 H471 H H 0 14.097 -9.216 -0.113 -KYT H472 H472 H H 0 14.131 -10.183 -1.355 -KYT H48 H48 H H 0 14.719 -11.919 0.400 -KYT H49 H49 H H 0 16.481 -11.718 -1.103 -KYT H53 H53 H H 0 16.761 -9.273 -1.285 -KYT H511 H511 H H 0 16.470 -12.407 2.392 -KYT H512 H512 H H 0 17.448 -11.201 2.803 -KYT H50 H50 H H 0 17.764 -12.522 0.559 -KYT H55 H55 H H 0 19.349 -10.773 1.020 +KYT RU1 RU1 RU RU 1.00 3.966 -6.037 0.725 +KYT CL1 CL1 CL CL -1 5.141 -4.642 2.288 +KYT N1 N1 N N32 1 5.352 -7.500 1.423 +KYT C1 C1 C CH1 0 6.199 -7.676 0.241 +KYT C2 C2 C CH2 0 7.535 -8.420 0.361 +KYT C3 C3 C CR6 0 2.300 -4.608 0.440 +KYT C4 C4 C CH1 0 2.290 -3.072 0.440 +KYT C5 C5 C CH3 0 3.544 -2.400 -0.145 +KYT C6 C6 C CH3 0 1.012 -2.532 -0.223 +KYT C7 C7 C CR16 0 2.090 -5.320 1.618 +KYT C8 C8 C CR16 0 2.084 -6.706 1.628 +KYT C9 C9 C CR6 0 2.286 -7.433 0.467 +KYT C10 C10 C CH3 0 2.268 -8.947 0.473 +KYT C11 C11 C CR16 0 2.484 -5.348 -0.729 +KYT C12 C12 C CR16 0 2.476 -6.733 -0.711 +KYT N2 N2 N N32 1 5.473 -5.541 -0.687 +KYT C13 C13 C CH1 0 6.655 -6.296 -0.266 +KYT C14 C14 C CH2 0 7.718 -6.682 -1.305 +KYT N3 N3 N NH0 0 8.313 -7.936 -0.799 +KYT C15 C15 C C 0 9.416 -8.458 -1.379 +KYT O1 O1 O O 0 9.839 -7.989 -2.445 +KYT C16 C16 C CH2 0 10.231 -9.595 -0.793 +KYT C17 C17 C CH2 0 11.574 -9.144 -0.207 +KYT C18 C18 C CH2 0 12.584 -10.248 0.186 +KYT C19 C19 C CH2 0 14.029 -10.073 -0.305 +KYT C20 C20 C CH1 0 15.134 -10.755 0.519 +KYT C21 C21 C CH1 0 16.486 -11.156 -0.174 +KYT N4 N4 N NH1 0 17.075 -10.171 -1.058 +KYT S1 S1 S S2 0 15.676 -9.691 1.891 +KYT C22 C22 C CH2 0 17.007 -10.821 2.268 +KYT C23 C23 C CH1 0 17.571 -11.295 0.928 +KYT N5 N5 N NH1 0 18.637 -10.453 0.431 +KYT C24 C24 C CR5 0 18.318 -9.800 -0.701 +KYT O2 O2 O O 0 19.043 -8.998 -1.309 +KYT HAF1 HAF1 H H 0 4.996 -8.277 1.649 +KYT HAF2 HAF2 H H 0 5.817 -7.182 2.112 +KYT HAE HAE H H 0 5.655 -8.116 -0.465 +KYT HAD1 HAD1 H H 0 7.395 -9.404 0.308 +KYT HAD2 HAD2 H H 0 7.999 -8.203 1.216 +KYT H10 H10 H H 0 2.247 -2.801 1.395 +KYT H81C H81C H H 0 3.504 -1.440 0.006 +KYT H82C H82C H H 0 3.596 -2.574 -1.101 +KYT H83C H83C H H 0 4.336 -2.758 0.287 +KYT H71C H71C H H 0 0.237 -2.973 0.163 +KYT H72C H72C H H 0 1.038 -2.708 -1.180 +KYT H73C H73C H H 0 0.943 -1.573 -0.072 +KYT H1 H1 H H 0 1.957 -4.852 2.427 +KYT H2 H2 H H 0 1.949 -7.164 2.442 +KYT H91C H91C H H 0 1.847 -9.274 -0.340 +KYT H92C H92C H H 0 1.769 -9.269 1.243 +KYT H93C H93C H H 0 3.179 -9.283 0.519 +KYT H5 H5 H H 0 2.620 -4.899 -1.547 +KYT H4 H4 H H 0 2.611 -7.209 -1.515 +KYT HAI1 HAI1 H H 0 5.667 -4.677 -0.706 +KYT HAI2 HAI2 H H 0 5.194 -5.798 -1.491 +KYT HAH HAH H H 0 7.101 -5.808 0.476 +KYT HAG1 HAG1 H H 0 8.410 -5.970 -1.379 +KYT HAG2 HAG2 H H 0 7.305 -6.825 -2.200 +KYT H401 H401 H H 0 10.398 -10.254 -1.496 +KYT H402 H402 H H 0 9.720 -10.052 -0.101 +KYT H451 H451 H H 0 11.393 -8.611 0.598 +KYT H452 H452 H H 0 12.001 -8.540 -0.854 +KYT H461 H461 H H 0 12.250 -11.111 -0.148 +KYT H462 H462 H H 0 12.587 -10.314 1.167 +KYT H471 H471 H H 0 14.232 -9.114 -0.343 +KYT H472 H472 H H 0 14.077 -10.413 -1.224 +KYT H48 H48 H H 0 14.746 -11.587 0.917 +KYT H49 H49 H H 0 16.379 -12.010 -0.656 +KYT H53 H53 H H 0 16.690 -9.847 -1.759 +KYT H511 H511 H H 0 16.670 -11.591 2.791 +KYT H512 H512 H H 0 17.709 -10.365 2.796 +KYT H50 H50 H H 0 17.881 -12.230 0.995 +KYT H55 H55 H H 0 19.408 -10.366 0.810 loop_ _chem_comp_tree.comp_id @@ -269,12 +268,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -KYT CL1 RU1 SING n 2.41 0.05 2.41 0.05 -KYT N2 RU1 SING n 2.09 0.09 2.09 0.09 -KYT N1 RU1 SING n 2.09 0.09 2.09 0.09 -KYT C3 RU1 SING n 2.16 0.12 2.16 0.12 -KYT C8 RU1 SING n 2.16 0.12 2.16 0.12 -KYT C12 RU1 SING n 2.16 0.12 2.16 0.12 +KYT CL1 RU1 SINGLE n 2.4 0.02 2.4 0.02 +KYT N2 RU1 SINGLE n 2.1 0.03 2.1 0.03 +KYT N1 RU1 SINGLE n 2.1 0.03 2.1 0.03 +KYT C3 RU1 SINGLE n 2.21 0.02 2.21 0.02 +KYT C8 RU1 SINGLE n 2.2 0.02 2.2 0.02 +KYT C7 RU1 SINGLE n 2.21 0.03 2.21 0.03 +KYT C9 RU1 SINGLE n 2.19 0.02 2.19 0.02 +KYT C11 RU1 SINGLE n 2.19 0.02 2.19 0.02 +KYT C12 RU1 SINGLE n 2.19 0.02 2.19 0.02 KYT N1 C1 SINGLE n 1.464 0.0100 1.464 0.0100 KYT C1 C2 SINGLE n 1.532 0.0163 1.532 0.0163 KYT C1 C13 SINGLE n 1.547 0.0194 1.547 0.0194 @@ -498,21 +500,42 @@ KYT C24 N5 H55 121.984 3.00 KYT N4 C24 N5 108.208 1.50 KYT N4 C24 O2 125.896 1.55 KYT N5 C24 O2 125.896 1.55 -KYT N1 RU1 C3 135.584 5.0 -KYT N1 RU1 C8 135.586 5.0 -KYT N1 RU1 C12 81.786 5.0 -KYT N1 RU1 N2 81.785 5.0 -KYT N1 RU1 CL1 81.786 5.0 -KYT C3 RU1 C8 81.785 5.0 -KYT C3 RU1 C12 81.786 5.0 -KYT C3 RU1 N2 135.586 5.0 -KYT C3 RU1 CL1 81.786 5.0 -KYT C8 RU1 C12 81.785 5.0 -KYT C8 RU1 N2 81.793 5.0 -KYT C8 RU1 CL1 135.586 5.0 -KYT C12 RU1 N2 135.586 5.0 -KYT C12 RU1 CL1 135.584 5.0 -KYT N2 RU1 CL1 81.785 5.0 +KYT CL1 RU1 N2 85.59 3.0 +KYT CL1 RU1 N1 85.6 3.0 +KYT CL1 RU1 C3 98.4 9.64 +KYT CL1 RU1 C8 111.53 13.89 +KYT CL1 RU1 C7 91.99 4.64 +KYT CL1 RU1 C9 145.67 16.2 +KYT CL1 RU1 C11 127.04 16.25 +KYT CL1 RU1 C12 156.5 9.75 +KYT N2 RU1 N1 78.7 3.86 +KYT N2 RU1 C3 115.57 13.8 +KYT N2 RU1 C8 158.11 11.05 +KYT N2 RU1 C7 149.24 16.01 +KYT N2 RU1 C9 127.52 16.02 +KYT N2 RU1 C11 95.61 5.35 +KYT N2 RU1 C12 100.23 8.94 +KYT N1 RU1 C3 159.21 9.34 +KYT N1 RU1 C8 102.4 9.86 +KYT N1 RU1 C7 130.9 16.18 +KYT N1 RU1 C9 94.7 4.16 +KYT N1 RU1 C11 146.21 16.52 +KYT N1 RU1 C12 112.49 13.26 +KYT C3 RU1 C8 67.29 3.0 +KYT C3 RU1 C7 37.35 3.0 +KYT C3 RU1 C9 79.92 3.0 +KYT C3 RU1 C11 37.31 3.0 +KYT C3 RU1 C12 67.77 3.0 +KYT C8 RU1 C7 37.27 3.0 +KYT C8 RU1 C9 37.58 3.0 +KYT C8 RU1 C11 79.69 3.0 +KYT C8 RU1 C12 67.78 3.0 +KYT C7 RU1 C9 67.63 3.0 +KYT C7 RU1 C11 67.38 3.0 +KYT C7 RU1 C12 80.14 3.0 +KYT C9 RU1 C11 67.68 3.0 +KYT C9 RU1 C12 37.61 3.0 +KYT C11 RU1 C12 37.68 3.0 loop_ _chem_comp_tor.comp_id @@ -524,47 +547,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -KYT sp2_sp3_31 C8 C9 C10 H91C 150.000 20.0 6 -KYT const_13 C11 C12 C9 C8 0.000 0.0 1 -KYT const_16 H4 C12 C9 C10 0.000 0.0 1 -KYT const_17 C3 C11 C12 C9 0.000 0.0 1 -KYT const_20 H5 C11 C12 H4 0.000 0.0 1 -KYT sp3_sp3_82 C1 C13 N2 HAI1 180.000 10.0 3 -KYT sp3_sp3_13 N2 C13 C14 N3 180.000 10.0 3 -KYT sp2_sp3_10 C15 N3 C14 C13 180.000 20.0 6 -KYT sp2_sp2_33 C16 C15 N3 C2 180.000 5.0 2 -KYT sp2_sp2_36 O1 C15 N3 C14 180.000 5.0 2 -KYT sp2_sp3_41 O1 C15 C16 C17 -60.000 20.0 6 -KYT sp3_sp3_49 C2 C1 N1 HAF1 180.000 10.0 3 -KYT sp3_sp3_88 C15 C16 C17 C18 180.000 10.0 3 -KYT sp3_sp3_97 C16 C17 C18 C19 180.000 10.0 3 -KYT sp3_sp3_106 C17 C18 C19 C20 180.000 10.0 3 -KYT sp3_sp3_115 C18 C19 C20 C21 180.000 10.0 3 -KYT sp3_sp3_23 C19 C20 C21 N4 60.000 10.0 3 -KYT sp3_sp3_125 C19 C20 S1 C22 60.000 10.0 3 -KYT sp2_sp3_14 C24 N4 C21 C20 120.000 20.0 6 -KYT sp3_sp3_28 C20 C21 C23 C22 -60.000 10.0 3 -KYT sp2_sp2_21 N5 C24 N4 C21 0.000 5.0 1 -KYT sp2_sp2_24 O2 C24 N4 H53 0.000 5.0 1 -KYT sp3_sp3_46 C23 C22 S1 C20 -60.000 10.0 3 -KYT sp3_sp3_37 S1 C22 C23 C21 60.000 10.0 3 -KYT sp2_sp3_19 C24 N5 C23 C21 0.000 20.0 6 -KYT sp3_sp3_59 N1 C1 C13 N2 180.000 10.0 3 -KYT sp3_sp3_4 N1 C1 C2 N3 -60.000 10.0 3 -KYT sp2_sp2_25 N4 C24 N5 C23 0.000 5.0 1 -KYT sp2_sp2_28 O2 C24 N5 H55 0.000 5.0 1 -KYT sp2_sp3_4 C15 N3 C2 C1 180.000 20.0 6 -KYT const_29 C12 C11 C3 C7 0.000 0.0 1 -KYT const_32 H5 C11 C3 C4 0.000 0.0 1 -KYT sp2_sp3_26 C7 C3 C4 C5 -90.000 20.0 6 -KYT const_sp2_sp2_1 C11 C3 C7 C8 0.000 0.0 1 -KYT const_sp2_sp2_4 C4 C3 C7 H1 0.000 0.0 1 -KYT sp3_sp3_67 C6 C4 C5 H81C 60.000 10.0 3 -KYT sp3_sp3_73 C5 C4 C6 H71C 180.000 10.0 3 -KYT const_sp2_sp2_5 C3 C7 C8 C9 0.000 0.0 1 -KYT const_sp2_sp2_8 H1 C7 C8 H2 0.000 0.0 1 -KYT const_sp2_sp2_9 C7 C8 C9 C12 0.000 0.0 1 -KYT const_12 H2 C8 C9 C10 0.000 0.0 1 +KYT sp2_sp3_1 C8 C9 C10 H91C 150.000 20.0 6 +KYT const_0 C11 C12 C9 C10 180.000 0.0 1 +KYT const_1 C3 C11 C12 C9 0.000 0.0 1 +KYT sp3_sp3_1 C1 C13 N2 HAI1 180.000 10.0 3 +KYT sp3_sp3_2 N2 C13 C14 N3 180.000 10.0 3 +KYT sp2_sp3_2 C15 N3 C14 C13 180.000 20.0 6 +KYT sp2_sp2_1 O1 C15 N3 C2 0.000 5.0 2 +KYT sp2_sp3_3 O1 C15 C16 C17 -60.000 20.0 6 +KYT sp3_sp3_3 C2 C1 N1 HAF1 180.000 10.0 3 +KYT sp3_sp3_4 C15 C16 C17 C18 180.000 10.0 3 +KYT sp3_sp3_5 C16 C17 C18 C19 180.000 10.0 3 +KYT sp3_sp3_6 C17 C18 C19 C20 180.000 10.0 3 +KYT sp3_sp3_7 C18 C19 C20 C21 180.000 10.0 3 +KYT sp3_sp3_8 C19 C20 C21 N4 60.000 10.0 3 +KYT sp3_sp3_9 C19 C20 S1 C22 60.000 10.0 3 +KYT sp2_sp3_4 C24 N4 C21 C20 120.000 20.0 6 +KYT sp3_sp3_10 C20 C21 C23 C22 -60.000 10.0 3 +KYT sp2_sp2_2 O2 C24 N4 C21 180.000 5.0 1 +KYT sp3_sp3_11 C23 C22 S1 C20 -60.000 10.0 3 +KYT sp3_sp3_12 S1 C22 C23 C21 60.000 10.0 3 +KYT sp2_sp3_5 C24 N5 C23 C21 0.000 20.0 6 +KYT sp3_sp3_13 N1 C1 C13 N2 180.000 10.0 3 +KYT sp3_sp3_14 N1 C1 C2 N3 -60.000 10.0 3 +KYT sp2_sp2_3 O2 C24 N5 C23 180.000 5.0 1 +KYT sp2_sp3_6 C15 N3 C2 C1 180.000 20.0 6 +KYT const_2 C12 C11 C3 C4 180.000 0.0 1 +KYT sp2_sp3_7 C7 C3 C4 C5 -90.000 20.0 6 +KYT const_3 C4 C3 C7 C8 180.000 0.0 1 +KYT sp3_sp3_15 C6 C4 C5 H81C 60.000 10.0 3 +KYT sp3_sp3_16 C5 C4 C6 H71C 180.000 10.0 3 +KYT const_4 C3 C7 C8 C9 0.000 0.0 1 +KYT const_5 C7 C8 C9 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -575,11 +589,11 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign KYT chir_1 C1 N1 C13 C2 negative -KYT chir_2 C13 N2 C1 C14 negative -KYT chir_3 C20 S1 C21 C19 positive -KYT chir_4 C21 N4 C20 C23 positive -KYT chir_5 C23 N5 C22 C21 negative -KYT chir_6 C4 C3 C5 C6 both +KYT chir_2 C4 C3 C5 C6 both +KYT chir_3 C13 N2 C1 C14 negative +KYT chir_4 C20 S1 C21 C19 positive +KYT chir_5 C21 N4 C20 C23 positive +KYT chir_6 C23 N5 C22 C21 negative loop_ _chem_comp_plane_atom.comp_id @@ -651,14 +665,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -KYT acedrg 290 "dictionary generator" -KYT acedrg_database 12 "data source" -KYT rdkit 2019.09.1 "Chemoinformatics tool" -KYT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -KYT servalcat 0.4.62 'optimization tool' +KYT acedrg 312 'dictionary generator' +KYT 'acedrg_database' 12 'data source' +KYT rdkit 2019.09.1 'Chemoinformatics tool' +KYT servalcat 0.4.93 'optimization tool' +KYT metalCoord 0.1.68 'metal coordination analysis' diff --git a/l/L2D.cif b/l/L2D.cif index 8b3709b5c4..e850438e62 100644 --- a/l/L2D.cif +++ b/l/L2D.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level L2D L2D . NON-POLYMER 56 30 . data_comp_L2D - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,63 +20,63 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L2D FE FE FE FE 2.00 -1.391 -3.905 -34.453 -L2D CAK CAK C CR16 0 -1.240 -6.865 -31.634 -L2D CAG CAG C CR16 0 -0.266 -7.779 -31.985 -L2D CAE CAE C CR16 0 0.264 -7.739 -33.251 -L2D CAI CAI C CR16 0 -0.200 -6.787 -34.125 -L2D NAU NAU N NRD6 0 -1.142 -5.885 -33.809 -L2D CAY CAY C CR6 0 -1.659 -5.932 -32.569 -L2D CAS CAS C CH2 0 -2.722 -4.917 -32.228 -L2D N N N N30 0 -3.214 -4.091 -33.387 -L2D CA CA C CH2 0 -4.015 -4.899 -34.371 -L2D C C C C 0 -3.609 -4.693 -35.818 -L2D OXT OXT O OC -1 -2.400 -4.500 -36.042 -L2D O O O O 0 -4.512 -4.734 -36.681 -L2D CBA CBA C CH1 0 -3.628 -2.608 -33.061 -L2D CAO CAO C CH2 0 -5.091 -2.411 -32.612 -L2D CAM CAM C CH2 0 -5.439 -0.952 -32.299 -L2D CAN CAN C CH2 0 -5.120 -0.042 -33.479 -L2D CAP CAP C CH2 0 -3.653 -0.168 -33.899 -L2D CBB CBB C CH1 0 -3.222 -1.620 -34.194 -L2D NBD NBD N N30 0 -1.723 -1.805 -34.613 -L2D CAR CAR C CH2 0 -0.637 -1.269 -33.722 -L2D CAX CAX C C 0 0.299 -2.330 -33.185 -L2D OAD OAD O OC -1 -0.216 -3.434 -32.936 -L2D OAB OAB O O 0 1.502 -2.033 -33.031 -L2D CAT CAT C CH2 0 -1.415 -1.643 -36.077 -L2D CAZ CAZ C CR6 0 -0.233 -2.433 -36.578 -L2D CAL CAL C CR16 0 0.432 -2.063 -37.737 -L2D CAH CAH C CR16 0 1.511 -2.813 -38.163 -L2D CAF CAF C CR16 0 1.896 -3.907 -37.431 -L2D CAJ CAJ C CR16 0 1.190 -4.216 -36.295 -L2D NAV NAV N NRD6 0 0.137 -3.507 -35.859 -L2D H1 H1 H H 0 -1.613 -6.874 -30.781 -L2D H2 H2 H H 0 0.032 -8.422 -31.362 -L2D H3 H3 H H 0 0.930 -8.351 -33.516 -L2D H4 H4 H H 0 0.164 -6.761 -34.994 -L2D H5 H5 H H 0 -3.497 -5.391 -31.825 -L2D H6 H6 H H 0 -2.357 -4.317 -31.527 -L2D H7 H7 H H 0 -3.908 -5.853 -34.190 -L2D H8 H8 H H 0 -4.964 -4.692 -34.283 -L2D H9 H9 H H 0 -3.076 -2.342 -32.270 -L2D H10 H10 H H 0 -5.255 -2.957 -31.811 -L2D H11 H11 H H 0 -5.696 -2.730 -33.318 -L2D H12 H12 H H 0 -6.396 -0.886 -32.088 -L2D H13 H13 H H 0 -4.934 -0.657 -31.509 -L2D H14 H14 H H 0 -5.700 -0.272 -34.238 -L2D H15 H15 H H 0 -5.306 0.889 -33.229 -L2D H16 H16 H H 0 -3.504 0.377 -34.704 -L2D H17 H17 H H 0 -3.090 0.203 -33.183 -L2D H18 H18 H H 0 -3.761 -1.896 -34.991 -L2D H19 H19 H H 0 -1.027 -0.844 -32.934 -L2D H20 H20 H H 0 -0.116 -0.592 -34.196 -L2D H21 H21 H H 0 -2.208 -1.908 -36.610 -L2D H22 H22 H H 0 -1.257 -0.678 -36.259 -L2D H23 H23 H H 0 0.155 -1.316 -38.219 -L2D H24 H24 H H 0 1.977 -2.575 -38.949 -L2D H25 H25 H H 0 2.629 -4.436 -37.701 -L2D H26 H26 H H 0 1.457 -4.966 -35.793 +L2D FE FE FE FE 2.00 -1.303 -3.883 -34.436 +L2D CAK CAK C CR16 0 -1.463 -6.991 -31.597 +L2D CAG CAG C CR16 0 -0.582 -7.985 -31.979 +L2D CAE CAE C CR16 0 0.100 -7.856 -33.165 +L2D CAI CAI C CR16 0 -0.123 -6.739 -33.931 +L2D NAU NAU N NRD6 1 -0.969 -5.758 -33.579 +L2D CAY CAY C CR6 0 -1.637 -5.892 -32.423 +L2D CAS CAS C CH2 0 -2.584 -4.775 -32.067 +L2D N N N N30 1 -3.094 -4.021 -33.267 +L2D CA CA C CH2 0 -3.953 -4.875 -34.159 +L2D C C C C 0 -3.241 -5.355 -35.408 +L2D OXT OXT O OC -1 -2.381 -4.591 -35.884 +L2D O O O O 0 -3.562 -6.471 -35.869 +L2D CBA CBA C CH1 0 -3.506 -2.527 -33.018 +L2D CAO CAO C CH2 0 -4.930 -2.318 -32.463 +L2D CAM CAM C CH2 0 -5.303 -0.845 -32.275 +L2D CAN CAN C CH2 0 -5.114 -0.059 -33.565 +L2D CAP CAP C CH2 0 -3.677 -0.176 -34.080 +L2D CBB CBB C CH1 0 -3.204 -1.634 -34.261 +L2D NBD NBD N N30 1 -1.721 -1.803 -34.747 +L2D CAR CAR C CH2 0 -0.616 -1.166 -33.950 +L2D CAX CAX C C 0 0.357 -2.165 -33.355 +L2D OAD OAD O OC -1 -0.115 -3.270 -33.030 +L2D OAB OAB O O 0 1.549 -1.815 -33.232 +L2D CAT CAT C CH2 0 -1.496 -1.696 -36.233 +L2D CAZ CAZ C CR6 0 -0.293 -2.467 -36.711 +L2D CAL CAL C CR16 0 0.386 -2.115 -37.867 +L2D CAH CAH C CR16 0 1.484 -2.860 -38.253 +L2D CAF CAF C CR16 0 1.873 -3.929 -37.483 +L2D CAJ CAJ C CR16 0 1.152 -4.218 -36.350 +L2D NAV NAV N NRD6 1 0.079 -3.513 -35.958 +L2D H1 H1 H H 0 -1.936 -7.059 -30.798 +L2D H2 H2 H H 0 -0.450 -8.742 -31.432 +L2D H3 H3 H H 0 0.707 -8.520 -33.448 +L2D H4 H4 H H 0 0.343 -6.652 -34.744 +L2D H5 H5 H H 0 -3.356 -5.147 -31.564 +L2D H6 H6 H H 0 -2.113 -4.150 -31.457 +L2D H7 H7 H H 0 -4.289 -5.648 -33.666 +L2D H8 H8 H H 0 -4.725 -4.366 -34.475 +L2D H9 H9 H H 0 -2.895 -2.195 -32.298 +L2D H10 H10 H H 0 -5.003 -2.777 -31.595 +L2D H11 H11 H H 0 -5.585 -2.730 -33.070 +L2D H12 H12 H H 0 -6.242 -0.782 -31.992 +L2D H13 H13 H H 0 -4.747 -0.453 -31.565 +L2D H14 H14 H H 0 -5.736 -0.394 -34.249 +L2D H15 H15 H H 0 -5.324 0.886 -33.402 +L2D H16 H16 H H 0 -3.610 0.288 -34.945 +L2D H17 H17 H H 0 -3.081 0.288 -33.449 +L2D H18 H18 H H 0 -3.773 -2.002 -34.997 +L2D H19 H19 H H 0 -0.984 -0.673 -33.193 +L2D H20 H20 H H 0 -0.121 -0.531 -34.505 +L2D H21 H21 H H 0 -2.294 -2.033 -36.716 +L2D H22 H22 H H 0 -1.390 -0.738 -36.477 +L2D H23 H23 H H 0 0.105 -1.387 -38.374 +L2D H24 H24 H H 0 1.960 -2.637 -39.037 +L2D H25 H25 H H 0 2.619 -4.453 -37.725 +L2D H26 H26 H H 0 1.420 -4.949 -35.822 loop_ _chem_comp_acedrg.comp_id @@ -150,12 +149,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L2D NAV FE SING n 2.01 0.08 2.01 0.08 -L2D OXT FE SING n 1.91 0.08 1.91 0.08 -L2D NBD FE SING n 2.01 0.08 2.01 0.08 -L2D FE NAU SING n 2.01 0.08 2.01 0.08 -L2D FE OAD SING n 1.91 0.08 1.91 0.08 -L2D FE N SING n 2.01 0.08 2.01 0.08 +L2D NAV FE SINGLE n 2.01 0.08 2.01 0.08 +L2D OXT FE SINGLE n 1.91 0.08 1.91 0.08 +L2D NBD FE SINGLE n 2.01 0.08 2.01 0.08 +L2D FE NAU SINGLE n 2.01 0.08 2.01 0.08 +L2D FE OAD SINGLE n 1.91 0.08 1.91 0.08 +L2D FE N SINGLE n 2.01 0.08 2.01 0.08 L2D CAL CAH DOUBLE y 1.381 0.0133 1.381 0.0133 L2D CAH CAF SINGLE y 1.373 0.0137 1.373 0.0137 L2D CAZ CAL SINGLE y 1.385 0.0104 1.385 0.0104 @@ -222,127 +221,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L2D FE OXT C 109.47 5.0 -L2D FE OAD CAX 109.47 5.0 -L2D CAY CAK CAG 118.939 1.50 -L2D CAY CAK H1 120.404 1.50 -L2D CAG CAK H1 120.667 1.50 -L2D CAE CAG CAK 118.981 1.50 -L2D CAE CAG H2 120.525 1.50 -L2D CAK CAG H2 120.494 1.50 -L2D CAI CAE CAG 118.363 1.50 -L2D CAI CAE H3 120.751 1.50 -L2D CAG CAE H3 120.886 1.50 -L2D NAU CAI CAE 123.561 1.50 -L2D NAU CAI H4 117.950 1.50 -L2D CAE CAI H4 118.489 1.50 -L2D CAI NAU CAY 118.006 1.50 -L2D NAU CAY CAS 116.473 1.50 -L2D NAU CAY CAK 122.141 1.50 -L2D CAS CAY CAK 121.386 1.50 -L2D N CAS CAY 112.071 3.00 -L2D N CAS H5 109.056 1.86 -L2D N CAS H6 109.056 1.86 -L2D CAY CAS H5 109.349 1.50 -L2D CAY CAS H6 109.349 1.50 -L2D H5 CAS H6 107.799 1.50 -L2D CA N CBA 113.394 3.00 -L2D CA N CAS 111.829 3.00 -L2D CBA N CAS 113.081 2.77 -L2D C CA N 110.402 3.00 -L2D C CA H7 108.988 3.00 -L2D C CA H8 108.988 3.00 -L2D N CA H7 109.028 1.50 -L2D N CA H8 109.028 1.50 -L2D H7 CA H8 107.918 1.50 -L2D OXT C O 125.632 1.50 -L2D OXT C CA 117.184 3.00 -L2D O C CA 117.184 3.00 -L2D CBB CBA N 112.266 1.78 -L2D CBB CBA CAO 109.253 1.50 -L2D CBB CBA H9 106.949 1.50 -L2D N CBA CAO 115.099 1.50 -L2D N CBA H9 106.249 1.50 -L2D CAO CBA H9 106.711 1.50 -L2D CBA CAO CAM 110.922 1.50 -L2D CBA CAO H10 109.479 1.50 -L2D CBA CAO H11 109.479 1.50 -L2D CAM CAO H10 109.465 1.50 -L2D CAM CAO H11 109.465 1.50 -L2D H10 CAO H11 108.064 1.50 -L2D CAN CAM CAO 111.327 1.50 -L2D CAN CAM H12 109.360 1.50 -L2D CAN CAM H13 109.360 1.50 -L2D CAO CAM H12 109.346 1.50 -L2D CAO CAM H13 109.346 1.50 -L2D H12 CAM H13 108.037 1.50 -L2D CAP CAN CAM 111.327 1.50 -L2D CAP CAN H14 109.346 1.50 -L2D CAP CAN H15 109.346 1.50 -L2D CAM CAN H14 109.360 1.50 -L2D CAM CAN H15 109.360 1.50 -L2D H14 CAN H15 108.037 1.50 -L2D CBB CAP CAN 110.922 1.50 -L2D CBB CAP H16 109.479 1.50 -L2D CBB CAP H17 109.479 1.50 -L2D CAN CAP H16 109.465 1.50 -L2D CAN CAP H17 109.465 1.50 -L2D H16 CAP H17 108.064 1.50 -L2D NBD CBB CAP 115.099 1.50 -L2D NBD CBB CBA 112.266 1.78 -L2D NBD CBB H18 106.249 1.50 -L2D CAP CBB CBA 109.253 1.50 -L2D CAP CBB H18 106.711 1.50 -L2D CBA CBB H18 106.949 1.50 -L2D CAT NBD CBB 113.081 2.77 -L2D CAT NBD CAR 111.829 3.00 -L2D CBB NBD CAR 113.394 3.00 -L2D NBD CAR CAX 110.402 3.00 -L2D NBD CAR H19 109.028 1.50 -L2D NBD CAR H20 109.028 1.50 -L2D CAX CAR H19 108.988 3.00 -L2D CAX CAR H20 108.988 3.00 -L2D H19 CAR H20 107.918 1.50 -L2D CAR CAX OAD 117.184 3.00 -L2D CAR CAX OAB 117.184 3.00 -L2D OAD CAX OAB 125.632 1.50 -L2D CAZ CAT NBD 112.071 3.00 -L2D CAZ CAT H21 109.349 1.50 -L2D CAZ CAT H22 109.349 1.50 -L2D NBD CAT H21 109.056 1.86 -L2D NBD CAT H22 109.056 1.86 -L2D H21 CAT H22 107.799 1.50 -L2D CAL CAZ NAV 122.141 1.50 -L2D CAL CAZ CAT 121.386 1.50 -L2D NAV CAZ CAT 116.473 1.50 -L2D CAH CAL CAZ 118.939 1.50 -L2D CAH CAL H23 120.667 1.50 -L2D CAZ CAL H23 120.404 1.50 -L2D CAL CAH CAF 118.981 1.50 -L2D CAL CAH H24 120.494 1.50 -L2D CAF CAH H24 120.525 1.50 -L2D CAH CAF CAJ 118.363 1.50 -L2D CAH CAF H25 120.886 1.50 -L2D CAJ CAF H25 120.751 1.50 -L2D CAF CAJ NAV 123.561 1.50 -L2D CAF CAJ H26 118.489 1.50 -L2D NAV CAJ H26 117.950 1.50 -L2D CAZ NAV CAJ 118.006 1.50 -L2D OXT FE NAV 90.007 3.775 -L2D OXT FE NAU 90.007 3.775 -L2D OXT FE N 90.007 3.775 -L2D OXT FE NBD 90.007 3.775 -L2D OXT FE OAD 180.0 4.426 -L2D NAV FE NAU 90.023 6.215 -L2D NAV FE N 180.0 7.533 -L2D NAV FE NBD 90.023 6.215 -L2D NAV FE OAD 90.007 3.775 -L2D NAU FE N 90.023 6.215 -L2D NAU FE NBD 180.0 7.533 -L2D NAU FE OAD 90.007 3.775 -L2D N FE NBD 90.023 6.215 -L2D N FE OAD 90.007 3.775 -L2D NBD FE OAD 90.007 3.775 +L2D FE NAV CAZ 120.9970 5.0 +L2D FE NAV CAJ 120.9970 5.0 +L2D FE OXT C 109.47 5.0 +L2D FE NBD CAT 109.47 5.0 +L2D FE NBD CBB 109.47 5.0 +L2D FE NBD CAR 109.47 5.0 +L2D FE NAU CAI 120.9970 5.0 +L2D FE NAU CAY 120.9970 5.0 +L2D FE OAD CAX 109.47 5.0 +L2D FE N CA 109.47 5.0 +L2D FE N CBA 109.47 5.0 +L2D FE N CAS 109.47 5.0 +L2D CAY CAK CAG 118.939 1.50 +L2D CAY CAK H1 120.404 1.50 +L2D CAG CAK H1 120.667 1.50 +L2D CAE CAG CAK 118.981 1.50 +L2D CAE CAG H2 120.525 1.50 +L2D CAK CAG H2 120.494 1.50 +L2D CAI CAE CAG 118.363 1.50 +L2D CAI CAE H3 120.751 1.50 +L2D CAG CAE H3 120.886 1.50 +L2D NAU CAI CAE 123.561 1.50 +L2D NAU CAI H4 117.950 1.50 +L2D CAE CAI H4 118.489 1.50 +L2D CAI NAU CAY 118.006 1.50 +L2D NAU CAY CAS 116.473 1.50 +L2D NAU CAY CAK 122.141 1.50 +L2D CAS CAY CAK 121.386 1.50 +L2D N CAS CAY 112.071 3.00 +L2D N CAS H5 109.056 1.86 +L2D N CAS H6 109.056 1.86 +L2D CAY CAS H5 109.349 1.50 +L2D CAY CAS H6 109.349 1.50 +L2D H5 CAS H6 107.799 1.50 +L2D CA N CBA 113.394 3.00 +L2D CA N CAS 111.829 3.00 +L2D CBA N CAS 113.081 2.77 +L2D C CA N 110.402 3.00 +L2D C CA H7 108.988 3.00 +L2D C CA H8 108.988 3.00 +L2D N CA H7 109.028 1.50 +L2D N CA H8 109.028 1.50 +L2D H7 CA H8 107.918 1.50 +L2D OXT C O 125.632 1.50 +L2D OXT C CA 117.184 3.00 +L2D O C CA 117.184 3.00 +L2D CBB CBA N 112.266 1.78 +L2D CBB CBA CAO 109.253 1.50 +L2D CBB CBA H9 106.949 1.50 +L2D N CBA CAO 115.099 1.50 +L2D N CBA H9 106.249 1.50 +L2D CAO CBA H9 106.711 1.50 +L2D CBA CAO CAM 110.922 1.50 +L2D CBA CAO H10 109.479 1.50 +L2D CBA CAO H11 109.479 1.50 +L2D CAM CAO H10 109.465 1.50 +L2D CAM CAO H11 109.465 1.50 +L2D H10 CAO H11 108.064 1.50 +L2D CAN CAM CAO 111.327 1.50 +L2D CAN CAM H12 109.360 1.50 +L2D CAN CAM H13 109.360 1.50 +L2D CAO CAM H12 109.346 1.50 +L2D CAO CAM H13 109.346 1.50 +L2D H12 CAM H13 108.037 1.50 +L2D CAP CAN CAM 111.327 1.50 +L2D CAP CAN H14 109.346 1.50 +L2D CAP CAN H15 109.346 1.50 +L2D CAM CAN H14 109.360 1.50 +L2D CAM CAN H15 109.360 1.50 +L2D H14 CAN H15 108.037 1.50 +L2D CBB CAP CAN 110.922 1.50 +L2D CBB CAP H16 109.479 1.50 +L2D CBB CAP H17 109.479 1.50 +L2D CAN CAP H16 109.465 1.50 +L2D CAN CAP H17 109.465 1.50 +L2D H16 CAP H17 108.064 1.50 +L2D NBD CBB CAP 115.099 1.50 +L2D NBD CBB CBA 112.266 1.78 +L2D NBD CBB H18 106.249 1.50 +L2D CAP CBB CBA 109.253 1.50 +L2D CAP CBB H18 106.711 1.50 +L2D CBA CBB H18 106.949 1.50 +L2D CAT NBD CBB 113.081 2.77 +L2D CAT NBD CAR 111.829 3.00 +L2D CBB NBD CAR 113.394 3.00 +L2D NBD CAR CAX 110.402 3.00 +L2D NBD CAR H19 109.028 1.50 +L2D NBD CAR H20 109.028 1.50 +L2D CAX CAR H19 108.988 3.00 +L2D CAX CAR H20 108.988 3.00 +L2D H19 CAR H20 107.918 1.50 +L2D CAR CAX OAD 117.184 3.00 +L2D CAR CAX OAB 117.184 3.00 +L2D OAD CAX OAB 125.632 1.50 +L2D CAZ CAT NBD 112.071 3.00 +L2D CAZ CAT H21 109.349 1.50 +L2D CAZ CAT H22 109.349 1.50 +L2D NBD CAT H21 109.056 1.86 +L2D NBD CAT H22 109.056 1.86 +L2D H21 CAT H22 107.799 1.50 +L2D CAL CAZ NAV 122.141 1.50 +L2D CAL CAZ CAT 121.386 1.50 +L2D NAV CAZ CAT 116.473 1.50 +L2D CAH CAL CAZ 118.939 1.50 +L2D CAH CAL H23 120.667 1.50 +L2D CAZ CAL H23 120.404 1.50 +L2D CAL CAH CAF 118.981 1.50 +L2D CAL CAH H24 120.494 1.50 +L2D CAF CAH H24 120.525 1.50 +L2D CAH CAF CAJ 118.363 1.50 +L2D CAH CAF H25 120.886 1.50 +L2D CAJ CAF H25 120.751 1.50 +L2D CAF CAJ NAV 123.561 1.50 +L2D CAF CAJ H26 118.489 1.50 +L2D NAV CAJ H26 117.950 1.50 +L2D CAZ NAV CAJ 118.006 1.50 +L2D OXT FE NAV 90.01 3.77 +L2D OXT FE NAU 90.01 3.77 +L2D OXT FE N 90.01 3.77 +L2D OXT FE NBD 90.01 3.77 +L2D OXT FE OAD 180.0 4.43 +L2D NAV FE NAU 90.02 6.22 +L2D NAV FE N 180.0 7.53 +L2D NAV FE NBD 90.02 6.22 +L2D NAV FE OAD 90.01 3.77 +L2D NAU FE N 90.02 6.22 +L2D NAU FE NBD 180.0 7.53 +L2D NAU FE OAD 90.01 3.77 +L2D N FE NBD 90.02 6.22 +L2D N FE OAD 90.01 3.77 +L2D NBD FE OAD 90.01 3.77 loop_ _chem_comp_tor.comp_id @@ -354,42 +363,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L2D const_37 CAE CAG CAK CAY 0.000 0.0 1 -L2D const_40 H2 CAG CAK H1 0.000 0.0 1 -L2D const_sp2_sp2_1 CAG CAK CAY NAU 0.000 0.0 1 -L2D const_sp2_sp2_4 H1 CAK CAY CAS 0.000 0.0 1 -L2D sp3_sp3_83 CAM CAO CBA N -60.000 10.0 3 -L2D sp3_sp3_5 N CBA CBB NBD 60.000 10.0 3 -L2D sp3_sp3_37 CAN CAM CAO CBA 60.000 10.0 3 -L2D sp3_sp3_28 CAO CAM CAN CAP -60.000 10.0 3 -L2D sp3_sp3_19 CAM CAN CAP CBB 60.000 10.0 3 -L2D sp3_sp3_11 CAN CAP CBB NBD 60.000 10.0 3 -L2D sp3_sp3_52 CAP CBB NBD CAT 180.000 10.0 3 -L2D sp3_sp3_59 CAX CAR NBD CAT -60.000 10.0 3 -L2D sp3_sp3_46 CAZ CAT NBD CAR 180.000 10.0 3 -L2D sp2_sp3_14 OAD CAX CAR NBD 120.000 20.0 6 -L2D const_13 CAI CAE CAG CAK 0.000 0.0 1 -L2D const_16 H3 CAE CAG H2 0.000 0.0 1 -L2D sp2_sp3_2 CAL CAZ CAT NBD -90.000 20.0 6 -L2D const_17 CAH CAL CAZ NAV 0.000 0.0 1 -L2D const_20 H23 CAL CAZ CAT 0.000 0.0 1 -L2D const_35 CAL CAZ NAV CAJ 0.000 0.0 1 -L2D const_21 CAF CAH CAL CAZ 0.000 0.0 1 -L2D const_24 H24 CAH CAL H23 0.000 0.0 1 -L2D const_25 CAJ CAF CAH CAL 0.000 0.0 1 -L2D const_28 H25 CAF CAH H24 0.000 0.0 1 -L2D const_29 CAH CAF CAJ NAV 0.000 0.0 1 -L2D const_32 H25 CAF CAJ H26 0.000 0.0 1 -L2D const_33 CAF CAJ NAV CAZ 0.000 0.0 1 -L2D const_sp2_sp2_9 CAG CAE CAI NAU 0.000 0.0 1 -L2D const_12 H3 CAE CAI H4 0.000 0.0 1 -L2D const_sp2_sp2_7 CAE CAI NAU CAY 0.000 0.0 1 -L2D const_sp2_sp2_5 CAK CAY NAU CAI 0.000 0.0 1 -L2D sp2_sp3_20 NAU CAY CAS N -90.000 20.0 6 -L2D sp3_sp3_76 CAY CAS N CA 180.000 10.0 3 -L2D sp3_sp3_71 CBB CBA N CA -60.000 10.0 3 -L2D sp3_sp3_65 C CA N CAS -60.000 10.0 3 -L2D sp2_sp3_8 OXT C CA N 120.000 20.0 6 +L2D const_0 CAE CAG CAK CAY 0.000 0.0 1 +L2D const_1 CAG CAK CAY CAS 180.000 0.0 1 +L2D sp3_sp3_1 CAM CAO CBA N -60.000 10.0 3 +L2D sp3_sp3_2 N CBA CBB NBD 60.000 10.0 3 +L2D sp3_sp3_3 CAN CAM CAO CBA 60.000 10.0 3 +L2D sp3_sp3_4 CAO CAM CAN CAP -60.000 10.0 3 +L2D sp3_sp3_5 CAM CAN CAP CBB 60.000 10.0 3 +L2D sp3_sp3_6 CAN CAP CBB NBD 60.000 10.0 3 +L2D sp3_sp3_7 CAP CBB NBD CAT 180.000 10.0 3 +L2D sp3_sp3_8 CAX CAR NBD CAT -60.000 10.0 3 +L2D sp3_sp3_9 CAZ CAT NBD CAR 180.000 10.0 3 +L2D sp2_sp3_1 OAD CAX CAR NBD 120.000 20.0 6 +L2D const_2 CAI CAE CAG CAK 0.000 0.0 1 +L2D sp2_sp3_2 CAL CAZ CAT NBD -90.000 20.0 6 +L2D const_3 CAH CAL CAZ CAT 180.000 0.0 1 +L2D const_4 CAT CAZ NAV CAJ 180.000 0.0 1 +L2D const_5 CAF CAH CAL CAZ 0.000 0.0 1 +L2D const_6 CAJ CAF CAH CAL 0.000 0.0 1 +L2D const_7 CAH CAF CAJ NAV 0.000 0.0 1 +L2D const_8 CAF CAJ NAV CAZ 0.000 0.0 1 +L2D const_9 CAG CAE CAI NAU 0.000 0.0 1 +L2D const_10 CAE CAI NAU CAY 0.000 0.0 1 +L2D const_11 CAS CAY NAU CAI 180.000 0.0 1 +L2D sp2_sp3_3 NAU CAY CAS N -90.000 20.0 6 +L2D sp3_sp3_10 CAY CAS N CA 180.000 10.0 3 +L2D sp3_sp3_11 CBB CBA N CA -60.000 10.0 3 +L2D sp3_sp3_12 C CA N CAS -60.000 10.0 3 +L2D sp2_sp3_4 OXT C CA N 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -399,9 +400,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -L2D chir_1 CBA N CBB CAO negative -L2D chir_2 CBB NBD CBA CAP negative -L2D chir_3 N CBA CA CAS both +L2D chir_1 N CBA CA CAS both +L2D chir_2 CBA N CBB CAO negative +L2D chir_3 CBB NBD CBA CAP negative L2D chir_4 NBD CBB CAR CAT both loop_ @@ -409,6 +410,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +L2D plan-5 FE 0.060 +L2D plan-5 NAV 0.060 +L2D plan-5 CAZ 0.060 +L2D plan-5 CAJ 0.060 +L2D plan-6 FE 0.060 +L2D plan-6 NAU 0.060 +L2D plan-6 CAI 0.060 +L2D plan-6 CAY 0.060 L2D plan-1 CAE 0.020 L2D plan-1 CAG 0.020 L2D plan-1 CAI 0.020 @@ -469,14 +478,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -L2D acedrg 290 "dictionary generator" -L2D acedrg_database 12 "data source" -L2D rdkit 2019.09.1 "Chemoinformatics tool" -L2D servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L2D servalcat 0.4.62 'optimization tool' +L2D acedrg 311 'dictionary generator' +L2D 'acedrg_database' 12 'data source' +L2D rdkit 2019.09.1 'Chemoinformatics tool' +L2D servalcat 0.4.93 'optimization tool' +L2D metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/L2M.cif b/l/L2M.cif index b006453634..bda5902cb3 100644 --- a/l/L2M.cif +++ b/l/L2M.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level L2M L2M . NON-POLYMER 54 27 . data_comp_L2M - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,61 +20,61 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L2M FE1 FE1 FE FE 1.00 -35.859 22.198 -21.029 -L2M N1 N1 N N30 0 -35.381 20.772 -19.757 -L2M C1 C1 C CH3 0 -36.334 19.671 -19.468 -L2M O1 O1 O O 0 -38.527 20.478 -23.162 -L2M O2 O2 O OC -1 -37.414 21.515 -21.540 -L2M C2 C2 C CR16 0 -33.799 25.589 -19.431 -L2M C3 C3 C CR16 0 -37.348 25.513 -23.293 -L2M C4 C4 C CR16 0 -34.044 25.243 -18.127 -L2M C5 C5 C CR16 0 -36.477 25.401 -24.350 -L2M C6 C6 C CR16 0 -34.079 24.674 -20.413 -L2M C7 C7 C CR16 0 -37.243 24.615 -22.259 -L2M C8 C8 C CR16 0 -34.565 23.995 -17.853 -L2M C9 C9 C CR16 0 -35.530 24.395 -24.338 -L2M C10 C10 C CH2 0 -31.839 19.032 -20.207 -L2M C11 C11 C CH2 0 -31.862 18.876 -21.734 -L2M C12 C12 C CH2 0 -33.248 19.212 -19.624 -L2M C13 C13 C CH2 0 -32.656 20.001 -22.414 -L2M C14 C14 C CH2 0 -36.162 20.567 -23.283 -L2M C15 C15 C CH2 0 -35.390 21.756 -18.632 -L2M C16 C16 C CH2 0 -34.483 22.407 -23.177 -L2M N2 N2 N NRD6 0 -34.596 23.453 -20.181 -L2M N3 N3 N NRD6 0 -36.332 23.631 -22.224 -L2M C17 C17 C C 0 -37.479 20.876 -22.611 -L2M C18 C18 C CR6 0 -34.827 23.125 -18.900 -L2M C19 C19 C CR6 0 -35.486 23.526 -23.260 -L2M C20 C20 C CH1 0 -34.019 20.370 -20.293 -L2M C21 C21 C CH1 0 -34.074 20.151 -21.828 -L2M N4 N4 N N30 0 -35.033 21.177 -22.511 -L2M HA HA H H 0 -36.335 19.026 -20.200 -L2M HAA HAA H H 0 -37.237 20.026 -19.369 -L2M HAB HAB H H 0 -36.080 19.214 -18.643 -L2M HAE HAE H H 0 -33.444 26.435 -19.648 -L2M HAF HAF H H 0 -38.003 26.191 -23.277 -L2M HAG HAG H H 0 -33.860 25.849 -17.427 -L2M HAH HAH H H 0 -36.525 26.004 -25.075 -L2M HAI HAI H H 0 -33.911 24.918 -21.308 -L2M HAJ HAJ H H 0 -37.840 24.692 -21.534 -L2M HAK HAK H H 0 -34.739 23.739 -16.975 -L2M HAL HAL H H 0 -34.930 24.300 -25.044 -L2M HAM HAM H H 0 -31.286 19.808 -19.969 -L2M HAMA HAMA H H 0 -31.425 18.235 -19.809 -L2M HAN HAN H H 0 -32.262 18.010 -21.966 -L2M HANA HANA H H 0 -30.940 18.883 -22.073 -L2M HAO HAO H H 0 -33.175 19.390 -18.659 -L2M HAOA HAOA H H 0 -33.745 18.370 -19.736 -L2M HAP HAP H H 0 -32.723 19.811 -23.377 -L2M HAPA HAPA H H 0 -32.162 20.846 -22.308 -L2M HAR HAR H H 0 -36.179 20.916 -24.196 -L2M HARA HARA H H 0 -36.062 19.597 -23.341 -L2M HAS HAS H H 0 -34.885 21.355 -17.874 -L2M HASA HASA H H 0 -36.326 21.876 -18.320 -L2M HAT HAT H H 0 -33.695 22.732 -22.671 -L2M HATA HATA H H 0 -34.170 22.173 -24.091 -L2M HBA HBA H H 0 -33.433 21.168 -20.164 -L2M HBB HBB H H 0 -34.502 19.254 -21.952 +L2M FE1 FE1 FE FE 1.00 -36.021 22.134 -20.874 +L2M N1 N1 N N30 1 -35.142 20.844 -19.710 +L2M C1 C1 C CH3 0 -36.145 19.797 -19.395 +L2M O1 O1 O O 0 -38.721 20.323 -23.095 +L2M O2 O2 O OC -1 -37.691 21.363 -21.425 +L2M C2 C2 C CR16 0 -33.543 25.559 -19.464 +L2M C3 C3 C CR16 0 -37.683 25.488 -22.920 +L2M C4 C4 C CR16 0 -33.253 25.075 -18.213 +L2M C5 C5 C CR16 0 -36.888 25.482 -24.042 +L2M C6 C6 C CR16 0 -34.248 24.759 -20.330 +L2M C7 C7 C CR16 0 -37.477 24.521 -21.965 +L2M C8 C8 C CR16 0 -33.679 23.807 -17.869 +L2M C9 C9 C CR16 0 -35.913 24.512 -24.174 +L2M C10 C10 C CH2 0 -31.766 19.031 -20.732 +L2M C11 C11 C CH2 0 -32.035 18.852 -22.230 +L2M C12 C12 C CH2 0 -33.061 19.251 -19.937 +L2M C13 C13 C CH2 0 -32.899 19.987 -22.795 +L2M C14 C14 C CH2 0 -36.394 20.607 -23.285 +L2M C15 C15 C CH2 0 -34.879 21.675 -18.492 +L2M C16 C16 C CH2 0 -34.734 22.478 -23.221 +L2M N2 N2 N NRD6 1 -34.678 23.523 -20.020 +L2M N3 N3 N NRD6 1 -36.536 23.572 -22.071 +L2M C17 C17 C C 0 -37.705 20.783 -22.533 +L2M C18 C18 C CR6 0 -34.385 23.061 -18.798 +L2M C19 C19 C CR6 0 -35.767 23.571 -23.168 +L2M C20 C20 C CH1 0 -33.908 20.418 -20.490 +L2M C21 C21 C CH1 0 -34.205 20.182 -21.999 +L2M N4 N4 N N30 1 -35.227 21.214 -22.567 +L2M HA HA H H 0 -36.327 19.255 -20.184 +L2M HAA HAA H H 0 -36.981 20.211 -19.108 +L2M HAB HAB H H 0 -35.813 19.218 -18.682 +L2M HAE HAE H H 0 -33.264 26.421 -19.725 +L2M HAF HAF H H 0 -38.355 26.140 -22.807 +L2M HAG HAG H H 0 -32.769 25.601 -17.596 +L2M HAH HAH H H 0 -37.007 26.134 -24.715 +L2M HAI HAI H H 0 -34.445 25.096 -21.187 +L2M HAJ HAJ H H 0 -38.020 24.524 -21.194 +L2M HAK HAK H H 0 -33.494 23.457 -17.026 +L2M HAL HAL H H 0 -35.363 24.488 -24.925 +L2M HAM HAM H H 0 -31.168 19.799 -20.599 +L2M HAMA HAMA H H 0 -31.310 18.232 -20.389 +L2M HAN HAN H H 0 -32.488 17.993 -22.379 +L2M HANA HANA H H 0 -31.179 18.829 -22.711 +L2M HAO HAO H H 0 -32.831 19.437 -18.999 +L2M HAOA HAOA H H 0 -33.589 18.420 -19.955 +L2M HAP HAP H H 0 -33.120 19.787 -23.733 +L2M HAPA HAPA H H 0 -32.375 20.820 -22.782 +L2M HAR HAR H H 0 -36.497 21.014 -24.168 +L2M HARA HARA H H 0 -36.253 19.650 -23.423 +L2M HAS HAS H H 0 -34.211 21.212 -17.920 +L2M HASA HASA H H 0 -35.712 21.759 -17.956 +L2M HAT HAT H H 0 -33.916 22.793 -22.757 +L2M HATA HATA H H 0 -34.490 22.292 -24.167 +L2M HBA HBA H H 0 -33.297 21.212 -20.468 +L2M HBB HBB H H 0 -34.668 19.294 -22.039 loop_ _chem_comp_acedrg.comp_id @@ -146,11 +145,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L2M N1 FE1 SING n 1.9 0.03 1.9 0.03 -L2M FE1 O2 SING n 1.77 0.01 1.77 0.01 -L2M FE1 N3 SING n 1.9 0.03 1.9 0.03 -L2M FE1 N4 SING n 1.9 0.03 1.9 0.03 -L2M FE1 N2 SING n 1.9 0.03 1.9 0.03 +L2M N1 FE1 SINGLE n 1.94 0.01 1.94 0.01 +L2M FE1 O2 SINGLE n 1.9 0.04 1.9 0.04 +L2M FE1 N3 SINGLE n 1.94 0.01 1.94 0.01 +L2M FE1 N4 SINGLE n 1.99 0.05 1.99 0.05 +L2M FE1 N2 SINGLE n 1.99 0.05 1.99 0.05 L2M N1 C1 SINGLE n 1.467 0.0100 1.467 0.0100 L2M N1 C15 SINGLE n 1.471 0.0128 1.471 0.0128 L2M N1 C20 SINGLE n 1.479 0.0132 1.479 0.0132 @@ -215,118 +214,128 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L2M FE1 O2 C17 109.47 5.0 -L2M C1 N1 C15 110.432 1.50 -L2M C1 N1 C20 113.116 2.21 -L2M C15 N1 C20 113.081 2.77 -L2M N1 C1 HA 109.493 1.50 -L2M N1 C1 HAA 109.493 1.50 -L2M N1 C1 HAB 109.493 1.50 -L2M HA C1 HAA 109.370 1.93 -L2M HA C1 HAB 109.370 1.93 -L2M HAA C1 HAB 109.370 1.93 -L2M C4 C2 C6 118.363 1.50 -L2M C4 C2 HAE 120.886 1.50 -L2M C6 C2 HAE 120.751 1.50 -L2M C5 C3 C7 118.363 1.50 -L2M C5 C3 HAF 120.886 1.50 -L2M C7 C3 HAF 120.751 1.50 -L2M C2 C4 C8 118.981 1.50 -L2M C2 C4 HAG 120.525 1.50 -L2M C8 C4 HAG 120.494 1.50 -L2M C3 C5 C9 118.981 1.50 -L2M C3 C5 HAH 120.525 1.50 -L2M C9 C5 HAH 120.494 1.50 -L2M C2 C6 N2 123.561 1.50 -L2M C2 C6 HAI 118.489 1.50 -L2M N2 C6 HAI 117.950 1.50 -L2M C3 C7 N3 123.561 1.50 -L2M C3 C7 HAJ 118.489 1.50 -L2M N3 C7 HAJ 117.950 1.50 -L2M C4 C8 C18 118.939 1.50 -L2M C4 C8 HAK 120.667 1.50 -L2M C18 C8 HAK 120.404 1.50 -L2M C5 C9 C19 118.939 1.50 -L2M C5 C9 HAL 120.667 1.50 -L2M C19 C9 HAL 120.404 1.50 -L2M C11 C10 C12 111.327 1.50 -L2M C11 C10 HAM 109.360 1.50 -L2M C11 C10 HAMA 109.360 1.50 -L2M C12 C10 HAM 109.346 1.50 -L2M C12 C10 HAMA 109.346 1.50 -L2M HAM C10 HAMA 108.037 1.50 -L2M C10 C11 C13 111.327 1.50 -L2M C10 C11 HAN 109.360 1.50 -L2M C10 C11 HANA 109.360 1.50 -L2M C13 C11 HAN 109.346 1.50 -L2M C13 C11 HANA 109.346 1.50 -L2M HAN C11 HANA 108.037 1.50 -L2M C10 C12 C20 110.922 1.50 -L2M C10 C12 HAO 109.465 1.50 -L2M C10 C12 HAOA 109.465 1.50 -L2M C20 C12 HAO 109.479 1.50 -L2M C20 C12 HAOA 109.479 1.50 -L2M HAO C12 HAOA 108.064 1.50 -L2M C11 C13 C21 110.922 1.50 -L2M C11 C13 HAP 109.465 1.50 -L2M C11 C13 HAPA 109.465 1.50 -L2M C21 C13 HAP 109.479 1.50 -L2M C21 C13 HAPA 109.479 1.50 -L2M HAP C13 HAPA 108.064 1.50 -L2M C17 C14 N4 110.402 3.00 -L2M C17 C14 HAR 108.988 3.00 -L2M C17 C14 HARA 108.988 3.00 -L2M N4 C14 HAR 109.028 1.50 -L2M N4 C14 HARA 109.028 1.50 -L2M HAR C14 HARA 107.918 1.50 -L2M N1 C15 C18 112.071 3.00 -L2M N1 C15 HAS 109.056 1.86 -L2M N1 C15 HASA 109.056 1.86 -L2M C18 C15 HAS 109.349 1.50 -L2M C18 C15 HASA 109.349 1.50 -L2M HAS C15 HASA 107.799 1.50 -L2M C19 C16 N4 112.071 3.00 -L2M C19 C16 HAT 109.349 1.50 -L2M C19 C16 HATA 109.349 1.50 -L2M N4 C16 HAT 109.056 1.86 -L2M N4 C16 HATA 109.056 1.86 -L2M HAT C16 HATA 107.799 1.50 -L2M C6 N2 C18 118.006 1.50 -L2M C7 N3 C19 118.006 1.50 -L2M O1 C17 O2 125.632 1.50 -L2M O1 C17 C14 117.184 3.00 -L2M O2 C17 C14 117.184 3.00 -L2M C8 C18 C15 121.386 1.50 -L2M C8 C18 N2 122.141 1.50 -L2M C15 C18 N2 116.473 1.50 -L2M C9 C19 C16 121.386 1.50 -L2M C9 C19 N3 122.141 1.50 -L2M C16 C19 N3 116.473 1.50 -L2M N1 C20 C12 114.511 3.00 -L2M N1 C20 C21 112.266 1.78 -L2M N1 C20 HBA 106.265 1.50 -L2M C12 C20 C21 109.253 1.50 -L2M C12 C20 HBA 106.711 1.50 -L2M C21 C20 HBA 106.949 1.50 -L2M C13 C21 C20 109.253 1.50 -L2M C13 C21 N4 115.099 1.50 -L2M C13 C21 HBB 106.711 1.50 -L2M C20 C21 N4 112.266 1.78 -L2M C20 C21 HBB 106.949 1.50 -L2M N4 C21 HBB 106.249 1.50 -L2M C14 N4 C16 111.829 3.00 -L2M C14 N4 C21 113.394 3.00 -L2M C16 N4 C21 113.081 2.77 -L2M O2 FE1 N3 90.0 5.0 -L2M O2 FE1 N4 90.0 5.0 -L2M O2 FE1 N1 90.0 5.0 -L2M O2 FE1 N2 180.0 5.0 -L2M N3 FE1 N4 90.0 5.0 -L2M N3 FE1 N1 180.0 5.0 -L2M N3 FE1 N2 90.0 5.0 -L2M N4 FE1 N1 90.0 5.0 -L2M N4 FE1 N2 90.0 5.0 -L2M N1 FE1 N2 90.0 5.0 +L2M FE1 N1 C1 109.47 5.0 +L2M FE1 N1 C15 109.47 5.0 +L2M FE1 N1 C20 109.47 5.0 +L2M FE1 O2 C17 109.47 5.0 +L2M FE1 N3 C7 120.9970 5.0 +L2M FE1 N3 C19 120.9970 5.0 +L2M FE1 N4 C14 109.47 5.0 +L2M FE1 N4 C16 109.47 5.0 +L2M FE1 N4 C21 109.47 5.0 +L2M FE1 N2 C6 120.9970 5.0 +L2M FE1 N2 C18 120.9970 5.0 +L2M C1 N1 C15 110.432 1.50 +L2M C1 N1 C20 113.116 2.21 +L2M C15 N1 C20 113.081 2.77 +L2M N1 C1 HA 109.493 1.50 +L2M N1 C1 HAA 109.493 1.50 +L2M N1 C1 HAB 109.493 1.50 +L2M HA C1 HAA 109.370 1.93 +L2M HA C1 HAB 109.370 1.93 +L2M HAA C1 HAB 109.370 1.93 +L2M C4 C2 C6 118.363 1.50 +L2M C4 C2 HAE 120.886 1.50 +L2M C6 C2 HAE 120.751 1.50 +L2M C5 C3 C7 118.363 1.50 +L2M C5 C3 HAF 120.886 1.50 +L2M C7 C3 HAF 120.751 1.50 +L2M C2 C4 C8 118.981 1.50 +L2M C2 C4 HAG 120.525 1.50 +L2M C8 C4 HAG 120.494 1.50 +L2M C3 C5 C9 118.981 1.50 +L2M C3 C5 HAH 120.525 1.50 +L2M C9 C5 HAH 120.494 1.50 +L2M C2 C6 N2 123.561 1.50 +L2M C2 C6 HAI 118.489 1.50 +L2M N2 C6 HAI 117.950 1.50 +L2M C3 C7 N3 123.561 1.50 +L2M C3 C7 HAJ 118.489 1.50 +L2M N3 C7 HAJ 117.950 1.50 +L2M C4 C8 C18 118.939 1.50 +L2M C4 C8 HAK 120.667 1.50 +L2M C18 C8 HAK 120.404 1.50 +L2M C5 C9 C19 118.939 1.50 +L2M C5 C9 HAL 120.667 1.50 +L2M C19 C9 HAL 120.404 1.50 +L2M C11 C10 C12 111.327 1.50 +L2M C11 C10 HAM 109.360 1.50 +L2M C11 C10 HAMA 109.360 1.50 +L2M C12 C10 HAM 109.346 1.50 +L2M C12 C10 HAMA 109.346 1.50 +L2M HAM C10 HAMA 108.037 1.50 +L2M C10 C11 C13 111.327 1.50 +L2M C10 C11 HAN 109.360 1.50 +L2M C10 C11 HANA 109.360 1.50 +L2M C13 C11 HAN 109.346 1.50 +L2M C13 C11 HANA 109.346 1.50 +L2M HAN C11 HANA 108.037 1.50 +L2M C10 C12 C20 110.922 1.50 +L2M C10 C12 HAO 109.465 1.50 +L2M C10 C12 HAOA 109.465 1.50 +L2M C20 C12 HAO 109.479 1.50 +L2M C20 C12 HAOA 109.479 1.50 +L2M HAO C12 HAOA 108.064 1.50 +L2M C11 C13 C21 110.922 1.50 +L2M C11 C13 HAP 109.465 1.50 +L2M C11 C13 HAPA 109.465 1.50 +L2M C21 C13 HAP 109.479 1.50 +L2M C21 C13 HAPA 109.479 1.50 +L2M HAP C13 HAPA 108.064 1.50 +L2M C17 C14 N4 110.402 3.00 +L2M C17 C14 HAR 108.988 3.00 +L2M C17 C14 HARA 108.988 3.00 +L2M N4 C14 HAR 109.028 1.50 +L2M N4 C14 HARA 109.028 1.50 +L2M HAR C14 HARA 107.918 1.50 +L2M N1 C15 C18 112.071 3.00 +L2M N1 C15 HAS 109.056 1.86 +L2M N1 C15 HASA 109.056 1.86 +L2M C18 C15 HAS 109.349 1.50 +L2M C18 C15 HASA 109.349 1.50 +L2M HAS C15 HASA 107.799 1.50 +L2M C19 C16 N4 112.071 3.00 +L2M C19 C16 HAT 109.349 1.50 +L2M C19 C16 HATA 109.349 1.50 +L2M N4 C16 HAT 109.056 1.86 +L2M N4 C16 HATA 109.056 1.86 +L2M HAT C16 HATA 107.799 1.50 +L2M C6 N2 C18 118.006 1.50 +L2M C7 N3 C19 118.006 1.50 +L2M O1 C17 O2 125.632 1.50 +L2M O1 C17 C14 117.184 3.00 +L2M O2 C17 C14 117.184 3.00 +L2M C8 C18 C15 121.386 1.50 +L2M C8 C18 N2 122.141 1.50 +L2M C15 C18 N2 116.473 1.50 +L2M C9 C19 C16 121.386 1.50 +L2M C9 C19 N3 122.141 1.50 +L2M C16 C19 N3 116.473 1.50 +L2M N1 C20 C12 114.511 3.00 +L2M N1 C20 C21 112.266 1.78 +L2M N1 C20 HBA 106.265 1.50 +L2M C12 C20 C21 109.253 1.50 +L2M C12 C20 HBA 106.711 1.50 +L2M C21 C20 HBA 106.949 1.50 +L2M C13 C21 C20 109.253 1.50 +L2M C13 C21 N4 115.099 1.50 +L2M C13 C21 HBB 106.711 1.50 +L2M C20 C21 N4 112.266 1.78 +L2M C20 C21 HBB 106.949 1.50 +L2M N4 C21 HBB 106.249 1.50 +L2M C14 N4 C16 111.829 3.00 +L2M C14 N4 C21 113.394 3.00 +L2M C16 N4 C21 113.081 2.77 +L2M O2 FE1 N3 92.78 6.29 +L2M O2 FE1 N4 91.18 5.04 +L2M O2 FE1 N1 92.78 6.29 +L2M O2 FE1 N2 170.24 7.75 +L2M N3 FE1 N4 86.98 8.26 +L2M N3 FE1 N1 175.16 14.17 +L2M N3 FE1 N2 86.98 8.26 +L2M N4 FE1 N1 86.98 8.26 +L2M N4 FE1 N2 85.19 5.89 +L2M N1 FE1 N2 86.98 8.26 loop_ _chem_comp_tor.comp_id @@ -338,41 +347,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L2M sp3_sp3_46 HA C1 N1 C15 180.000 10.0 3 -L2M sp3_sp3_53 C18 C15 N1 C1 -60.000 10.0 3 -L2M sp3_sp3_58 C12 C20 N1 C1 180.000 10.0 3 -L2M const_sp2_sp2_9 N2 C18 C8 C4 0.000 0.0 1 -L2M const_12 C15 C18 C8 HAK 0.000 0.0 1 -L2M const_25 N3 C19 C9 C5 0.000 0.0 1 -L2M const_28 C16 C19 C9 HAL 0.000 0.0 1 -L2M sp3_sp3_1 C12 C10 C11 C13 60.000 10.0 3 -L2M sp3_sp3_64 C11 C10 C12 C20 180.000 10.0 3 -L2M sp3_sp3_10 C10 C11 C13 C21 -60.000 10.0 3 -L2M sp3_sp3_38 C10 C12 C20 N1 180.000 10.0 3 -L2M sp3_sp3_20 C11 C13 C21 N4 180.000 10.0 3 -L2M sp2_sp3_2 O1 C17 C14 N4 120.000 20.0 6 -L2M sp3_sp3_74 C17 C14 N4 C16 -60.000 10.0 3 -L2M sp2_sp3_8 C8 C18 C15 N1 -90.000 20.0 6 -L2M sp2_sp3_14 C9 C19 C16 N4 -90.000 20.0 6 -L2M sp3_sp3_79 C19 C16 N4 C14 180.000 10.0 3 -L2M const_13 C8 C18 N2 C6 0.000 0.0 1 -L2M const_29 C9 C19 N3 C7 0.000 0.0 1 -L2M sp3_sp3_32 N1 C20 C21 N4 -60.000 10.0 3 -L2M sp3_sp3_86 C13 C21 N4 C14 -60.000 10.0 3 -L2M const_sp2_sp2_1 C6 C2 C4 C8 0.000 0.0 1 -L2M const_sp2_sp2_4 HAE C2 C4 HAG 0.000 0.0 1 -L2M const_33 C4 C2 C6 N2 0.000 0.0 1 -L2M const_36 HAE C2 C6 HAI 0.000 0.0 1 -L2M const_17 C7 C3 C5 C9 0.000 0.0 1 -L2M const_20 HAF C3 C5 HAH 0.000 0.0 1 -L2M const_37 C5 C3 C7 N3 0.000 0.0 1 -L2M const_40 HAF C3 C7 HAJ 0.000 0.0 1 -L2M const_sp2_sp2_5 C2 C4 C8 C18 0.000 0.0 1 -L2M const_sp2_sp2_8 HAG C4 C8 HAK 0.000 0.0 1 -L2M const_21 C3 C5 C9 C19 0.000 0.0 1 -L2M const_24 HAH C5 C9 HAL 0.000 0.0 1 -L2M const_15 C2 C6 N2 C18 0.000 0.0 1 -L2M const_31 C3 C7 N3 C19 0.000 0.0 1 +L2M sp3_sp3_1 HA C1 N1 C15 180.000 10.0 3 +L2M sp3_sp3_2 C18 C15 N1 C1 -60.000 10.0 3 +L2M sp3_sp3_3 C12 C20 N1 C1 180.000 10.0 3 +L2M const_0 C15 C18 C8 C4 180.000 0.0 1 +L2M const_1 C16 C19 C9 C5 180.000 0.0 1 +L2M sp3_sp3_4 C12 C10 C11 C13 60.000 10.0 3 +L2M sp3_sp3_5 C11 C10 C12 C20 180.000 10.0 3 +L2M sp3_sp3_6 C10 C11 C13 C21 -60.000 10.0 3 +L2M sp3_sp3_7 C10 C12 C20 N1 180.000 10.0 3 +L2M sp3_sp3_8 C11 C13 C21 N4 180.000 10.0 3 +L2M sp2_sp3_1 O1 C17 C14 N4 120.000 20.0 6 +L2M sp3_sp3_9 C17 C14 N4 C16 -60.000 10.0 3 +L2M sp2_sp3_2 C8 C18 C15 N1 -90.000 20.0 6 +L2M sp2_sp3_3 C9 C19 C16 N4 -90.000 20.0 6 +L2M sp3_sp3_10 C19 C16 N4 C14 180.000 10.0 3 +L2M const_2 C15 C18 N2 C6 180.000 0.0 1 +L2M const_3 C16 C19 N3 C7 180.000 0.0 1 +L2M sp3_sp3_11 N1 C20 C21 N4 -60.000 10.0 3 +L2M sp3_sp3_12 C13 C21 N4 C14 -60.000 10.0 3 +L2M const_4 C6 C2 C4 C8 0.000 0.0 1 +L2M const_5 C4 C2 C6 N2 0.000 0.0 1 +L2M const_6 C7 C3 C5 C9 0.000 0.0 1 +L2M const_7 C5 C3 C7 N3 0.000 0.0 1 +L2M const_8 C2 C4 C8 C18 0.000 0.0 1 +L2M const_9 C3 C5 C9 C19 0.000 0.0 1 +L2M const_10 C2 C6 N2 C18 0.000 0.0 1 +L2M const_11 C3 C7 N3 C19 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -382,9 +383,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -L2M chir_1 C20 N1 C21 C12 positive -L2M chir_2 C21 N4 C20 C13 positive -L2M chir_3 N1 C20 C15 C1 both +L2M chir_1 N1 C20 C15 C1 both +L2M chir_2 C20 N1 C21 C12 positive +L2M chir_3 C21 N4 C20 C13 positive L2M chir_4 N4 C21 C14 C16 both loop_ @@ -392,6 +393,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +L2M plan-4 FE1 0.060 +L2M plan-4 N3 0.060 +L2M plan-4 C7 0.060 +L2M plan-4 C19 0.060 +L2M plan-5 FE1 0.060 +L2M plan-5 N2 0.060 +L2M plan-5 C6 0.060 +L2M plan-5 C18 0.060 L2M plan-1 C15 0.020 L2M plan-1 C18 0.020 L2M plan-1 C2 0.020 @@ -448,14 +457,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -L2M acedrg 290 "dictionary generator" -L2M acedrg_database 12 "data source" -L2M rdkit 2019.09.1 "Chemoinformatics tool" -L2M servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L2M servalcat 0.4.62 'optimization tool' +L2M acedrg 311 'dictionary generator' +L2M 'acedrg_database' 12 'data source' +L2M rdkit 2019.09.1 'Chemoinformatics tool' +L2M servalcat 0.4.93 'optimization tool' +L2M metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/L4D.cif b/l/L4D.cif index 19f347d89f..e5ddb3ec2e 100644 --- a/l/L4D.cif +++ b/l/L4D.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level L4D L4D . NON-POLYMER 44 23 . data_comp_L4D - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L4D FE FE FE FE 1.00 -35.139 22.139 -21.453 -L4D CAK CAK C CR16 0 -31.711 19.864 -21.450 -L4D CAG CAG C CR16 0 -31.357 19.451 -20.180 -L4D CAE CAE C CR16 0 -32.064 19.922 -19.102 -L4D CAI CAI C CR16 0 -33.100 20.792 -19.330 -L4D NAS NAS N NRD6 0 -33.466 21.207 -20.553 -L4D CAW CAW C CR6 0 -32.776 20.738 -21.605 -L4D CAQ CAQ C CH2 0 -33.203 21.233 -22.968 -L4D N N N N30 0 -34.665 21.288 -23.206 -L4D CA CA C CH2 0 -35.369 19.968 -23.177 -L4D C C C C 0 -35.963 19.629 -21.820 -L4D OAE OAE O OC -1 -35.692 20.384 -20.864 -L4D O O O O 0 -36.683 18.610 -21.758 -L4D CAM CAM C CH2 0 -35.064 22.213 -24.304 -L4D CAN CAN C CH2 0 -35.958 23.361 -23.867 -L4D NAZ NAZ N N30 0 -36.535 23.198 -22.479 -L4D CAP CAP C CH3 0 -38.007 22.967 -22.487 -L4D CAR CAR C CH2 0 -36.117 24.268 -21.470 -L4D CAX CAX C CR6 0 -36.096 23.842 -20.021 -L4D CAL CAL C CR16 0 -35.796 24.749 -19.018 -L4D CAH CAH C CR16 0 -35.784 24.319 -17.705 -L4D CAF CAF C CR16 0 -36.066 23.004 -17.428 -L4D CAJ CAJ C CR16 0 -36.354 22.164 -18.473 -L4D NAT NAT N NRD6 0 -36.364 22.555 -19.756 -L4D H1 H1 H H 0 -31.245 19.556 -22.195 -L4D H2 H2 H H 0 -30.638 18.852 -20.056 -L4D H3 H3 H H 0 -31.843 19.656 -18.225 -L4D H4 H4 H H 0 -33.586 21.115 -18.590 -L4D H5 H5 H H 0 -32.807 22.135 -23.095 -L4D H6 H6 H H 0 -32.789 20.658 -23.665 -L4D H7 H7 H H 0 -36.096 19.952 -23.831 -L4D H8 H8 H H 0 -34.746 19.255 -23.428 -L4D H9 H9 H H 0 -34.263 22.597 -24.720 -L4D H10 H10 H H 0 -35.532 21.712 -25.005 -L4D H11 H11 H H 0 -36.688 23.444 -24.519 -L4D H12 H12 H H 0 -35.436 24.190 -23.914 -L4D H13 H13 H H 0 -38.328 22.815 -21.579 -L4D H14 H14 H H 0 -38.214 22.184 -23.031 -L4D H15 H15 H H 0 -38.461 23.747 -22.860 -L4D H16 H16 H H 0 -36.710 25.060 -21.558 -L4D H17 H17 H H 0 -35.211 24.603 -21.698 -L4D H18 H18 H H 0 -35.608 25.636 -19.227 -L4D H19 H19 H H 0 -35.584 24.923 -17.007 -L4D H20 H20 H H 0 -36.065 22.686 -16.540 -L4D H21 H21 H H 0 -36.545 21.260 -18.284 +L4D FE FE FE FE 1.00 -35.685 21.714 -21.187 +L4D CAK CAK C CR16 0 -32.447 19.259 -20.800 +L4D CAG CAG C CR16 0 -32.560 18.618 -19.581 +L4D CAE CAE C CR16 0 -33.655 18.872 -18.788 +L4D CAI CAI C CR16 0 -34.603 19.760 -19.241 +L4D NAS NAS N NRD6 1 -34.512 20.396 -20.418 +L4D CAW CAW C CR6 0 -33.448 20.133 -21.189 +L4D CAQ CAQ C CH2 0 -33.417 20.892 -22.492 +L4D N N N N30 1 -34.771 21.355 -22.877 +L4D CA CA C CH2 0 -35.596 20.269 -23.499 +L4D C C C C 0 -36.540 19.647 -22.501 +L4D OAE OAE O OC -1 -36.718 20.295 -21.446 +L4D O O O O 0 -37.068 18.552 -22.789 +L4D CAM CAM C CH2 0 -34.843 22.680 -23.547 +L4D CAN CAN C CH2 0 -36.143 23.444 -23.323 +L4D NAZ NAZ N N30 1 -36.842 23.097 -22.023 +L4D CAP CAP C CH3 0 -38.260 22.687 -22.233 +L4D CAR CAR C CH2 0 -36.772 24.199 -20.979 +L4D CAX CAX C CR6 0 -35.422 24.295 -20.320 +L4D CAL CAL C CR16 0 -35.017 25.442 -19.656 +L4D CAH CAH C CR16 0 -33.773 25.469 -19.061 +L4D CAF CAF C CR16 0 -32.976 24.356 -19.137 +L4D CAJ CAJ C CR16 0 -33.450 23.254 -19.805 +L4D NAT NAT N NRD6 1 -34.657 23.197 -20.399 +L4D H1 H1 H H 0 -31.716 19.102 -21.354 +L4D H2 H2 H H 0 -31.894 18.013 -19.296 +L4D H3 H3 H H 0 -33.755 18.447 -17.952 +L4D H4 H4 H H 0 -35.354 19.936 -18.698 +L4D H5 H5 H H 0 -32.797 21.660 -22.386 +L4D H6 H6 H H 0 -33.017 20.317 -23.197 +L4D H7 H7 H H 0 -36.125 20.620 -24.243 +L4D H8 H8 H H 0 -35.026 19.563 -23.865 +L4D H9 H9 H H 0 -34.107 23.247 -23.229 +L4D H10 H10 H H 0 -34.717 22.556 -24.513 +L4D H11 H11 H H 0 -36.740 23.257 -24.080 +L4D H12 H12 H H 0 -35.943 24.405 -23.344 +L4D H13 H13 H H 0 -38.650 22.392 -21.387 +L4D H14 H14 H H 0 -38.301 21.951 -22.871 +L4D H15 H15 H H 0 -38.778 23.440 -22.580 +L4D H16 H16 H H 0 -37.450 24.057 -20.266 +L4D H17 H17 H H 0 -36.996 25.078 -21.386 +L4D H18 H18 H H 0 -35.577 26.185 -19.618 +L4D H19 H19 H H 0 -33.476 26.242 -18.608 +L4D H20 H20 H H 0 -32.121 24.346 -18.740 +L4D H21 H21 H H 0 -32.895 22.497 -19.854 loop_ _chem_comp_acedrg.comp_id @@ -126,11 +125,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L4D N FE SING n 2.03 0.2 2.03 0.2 -L4D NAZ FE SING n 2.03 0.2 2.03 0.2 -L4D OAE FE SING n 1.98 0.2 1.98 0.2 -L4D FE NAS SING n 2.03 0.2 2.03 0.2 -L4D FE NAT SING n 2.03 0.2 2.03 0.2 +L4D N FE SINGLE n 1.9 0.03 1.9 0.03 +L4D NAZ FE SINGLE n 1.9 0.03 1.9 0.03 +L4D OAE FE SINGLE n 1.77 0.01 1.77 0.01 +L4D FE NAS SINGLE n 1.9 0.03 1.9 0.03 +L4D FE NAT SINGLE n 1.9 0.03 1.9 0.03 L4D CAM CAN SINGLE n 1.515 0.0200 1.515 0.0200 L4D N CAM SINGLE n 1.471 0.0115 1.471 0.0115 L4D C O DOUBLE n 1.249 0.0161 1.249 0.0161 @@ -184,84 +183,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L4D FE OAE C 109.47 5.0 -L4D CAW CAK CAG 118.939 1.50 -L4D CAW CAK H1 120.404 1.50 -L4D CAG CAK H1 120.667 1.50 -L4D CAK CAG CAE 118.981 1.50 -L4D CAK CAG H2 120.494 1.50 -L4D CAE CAG H2 120.525 1.50 -L4D CAG CAE CAI 118.363 1.50 -L4D CAG CAE H3 120.886 1.50 -L4D CAI CAE H3 120.751 1.50 -L4D NAS CAI CAE 123.561 1.50 -L4D NAS CAI H4 117.950 1.50 -L4D CAE CAI H4 118.489 1.50 -L4D CAW NAS CAI 118.006 1.50 -L4D CAQ CAW CAK 121.435 1.76 -L4D CAQ CAW NAS 116.424 1.74 -L4D CAK CAW NAS 122.141 1.50 -L4D N CAQ CAW 113.087 1.88 -L4D N CAQ H5 109.100 2.14 -L4D N CAQ H6 109.100 2.14 -L4D CAW CAQ H5 108.979 1.50 -L4D CAW CAQ H6 108.979 1.50 -L4D H5 CAQ H6 107.825 3.00 -L4D CAM N CA 112.070 3.00 -L4D CAM N CAQ 111.304 2.99 -L4D CA N CAQ 111.858 3.00 -L4D C CA N 113.086 1.50 -L4D C CA H7 108.753 1.50 -L4D C CA H8 108.753 1.50 -L4D N CA H7 109.208 1.79 -L4D N CA H8 109.208 1.79 -L4D H7 CA H8 107.736 1.69 -L4D O C CA 117.195 2.24 -L4D O C OAE 125.611 1.50 -L4D CA C OAE 117.195 2.24 -L4D CAN CAM N 113.357 3.00 -L4D CAN CAM H9 108.959 1.50 -L4D CAN CAM H10 108.959 1.50 -L4D N CAM H9 109.020 1.50 -L4D N CAM H10 109.020 1.50 -L4D H9 CAM H10 107.919 1.50 -L4D CAM CAN NAZ 112.393 3.00 -L4D CAM CAN H11 108.959 1.50 -L4D CAM CAN H12 108.959 1.50 -L4D NAZ CAN H11 109.078 1.50 -L4D NAZ CAN H12 109.078 1.50 -L4D H11 CAN H12 107.919 1.50 -L4D CAN NAZ CAP 111.175 2.61 -L4D CAN NAZ CAR 111.253 3.00 -L4D CAP NAZ CAR 110.529 1.67 -L4D NAZ CAP H13 109.530 1.50 -L4D NAZ CAP H14 109.530 1.50 -L4D NAZ CAP H15 109.530 1.50 -L4D H13 CAP H14 109.430 1.62 -L4D H13 CAP H15 109.430 1.62 -L4D H14 CAP H15 109.430 1.62 -L4D NAZ CAR CAX 112.743 2.57 -L4D NAZ CAR H16 109.371 3.00 -L4D NAZ CAR H17 109.371 3.00 -L4D CAX CAR H16 108.979 1.50 -L4D CAX CAR H17 108.979 1.50 -L4D H16 CAR H17 107.825 3.00 -L4D CAR CAX NAT 116.424 1.74 -L4D CAR CAX CAL 121.435 1.76 -L4D NAT CAX CAL 122.141 1.50 -L4D CAX CAL CAH 118.939 1.50 -L4D CAX CAL H18 120.404 1.50 -L4D CAH CAL H18 120.667 1.50 -L4D CAL CAH CAF 118.981 1.50 -L4D CAL CAH H19 120.494 1.50 -L4D CAF CAH H19 120.525 1.50 -L4D CAJ CAF CAH 118.363 1.50 -L4D CAJ CAF H20 120.751 1.50 -L4D CAH CAF H20 120.886 1.50 -L4D NAT CAJ CAF 123.561 1.50 -L4D NAT CAJ H21 117.950 1.50 -L4D CAF CAJ H21 118.489 1.50 -L4D CAX NAT CAJ 118.006 1.50 +L4D FE N CAM 109.47 5.0 +L4D FE N CA 109.47 5.0 +L4D FE N CAQ 109.47 5.0 +L4D FE NAZ CAN 109.47 5.0 +L4D FE NAZ CAP 109.47 5.0 +L4D FE NAZ CAR 109.47 5.0 +L4D FE OAE C 109.47 5.0 +L4D FE NAS CAW 120.9970 5.0 +L4D FE NAS CAI 120.9970 5.0 +L4D FE NAT CAX 120.9970 5.0 +L4D FE NAT CAJ 120.9970 5.0 +L4D CAW CAK CAG 118.939 1.50 +L4D CAW CAK H1 120.404 1.50 +L4D CAG CAK H1 120.667 1.50 +L4D CAK CAG CAE 118.981 1.50 +L4D CAK CAG H2 120.494 1.50 +L4D CAE CAG H2 120.525 1.50 +L4D CAG CAE CAI 118.363 1.50 +L4D CAG CAE H3 120.886 1.50 +L4D CAI CAE H3 120.751 1.50 +L4D NAS CAI CAE 123.561 1.50 +L4D NAS CAI H4 117.950 1.50 +L4D CAE CAI H4 118.489 1.50 +L4D CAW NAS CAI 118.006 1.50 +L4D CAQ CAW CAK 121.435 1.76 +L4D CAQ CAW NAS 116.424 1.74 +L4D CAK CAW NAS 122.141 1.50 +L4D N CAQ CAW 113.087 1.88 +L4D N CAQ H5 109.100 2.14 +L4D N CAQ H6 109.100 2.14 +L4D CAW CAQ H5 108.979 1.50 +L4D CAW CAQ H6 108.979 1.50 +L4D H5 CAQ H6 107.825 3.00 +L4D CAM N CA 112.070 3.00 +L4D CAM N CAQ 111.304 2.99 +L4D CA N CAQ 111.858 3.00 +L4D C CA N 113.086 1.50 +L4D C CA H7 108.753 1.50 +L4D C CA H8 108.753 1.50 +L4D N CA H7 109.208 1.79 +L4D N CA H8 109.208 1.79 +L4D H7 CA H8 107.736 1.69 +L4D O C CA 117.195 2.24 +L4D O C OAE 125.611 1.50 +L4D CA C OAE 117.195 2.24 +L4D CAN CAM N 113.357 3.00 +L4D CAN CAM H9 108.959 1.50 +L4D CAN CAM H10 108.959 1.50 +L4D N CAM H9 109.020 1.50 +L4D N CAM H10 109.020 1.50 +L4D H9 CAM H10 107.919 1.50 +L4D CAM CAN NAZ 112.393 3.00 +L4D CAM CAN H11 108.959 1.50 +L4D CAM CAN H12 108.959 1.50 +L4D NAZ CAN H11 109.078 1.50 +L4D NAZ CAN H12 109.078 1.50 +L4D H11 CAN H12 107.919 1.50 +L4D CAN NAZ CAP 111.175 2.61 +L4D CAN NAZ CAR 111.253 3.00 +L4D CAP NAZ CAR 110.529 1.67 +L4D NAZ CAP H13 109.530 1.50 +L4D NAZ CAP H14 109.530 1.50 +L4D NAZ CAP H15 109.530 1.50 +L4D H13 CAP H14 109.430 1.62 +L4D H13 CAP H15 109.430 1.62 +L4D H14 CAP H15 109.430 1.62 +L4D NAZ CAR CAX 112.743 2.57 +L4D NAZ CAR H16 109.371 3.00 +L4D NAZ CAR H17 109.371 3.00 +L4D CAX CAR H16 108.979 1.50 +L4D CAX CAR H17 108.979 1.50 +L4D H16 CAR H17 107.825 3.00 +L4D CAR CAX NAT 116.424 1.74 +L4D CAR CAX CAL 121.435 1.76 +L4D NAT CAX CAL 122.141 1.50 +L4D CAX CAL CAH 118.939 1.50 +L4D CAX CAL H18 120.404 1.50 +L4D CAH CAL H18 120.667 1.50 +L4D CAL CAH CAF 118.981 1.50 +L4D CAL CAH H19 120.494 1.50 +L4D CAF CAH H19 120.525 1.50 +L4D CAJ CAF CAH 118.363 1.50 +L4D CAJ CAF H20 120.751 1.50 +L4D CAH CAF H20 120.886 1.50 +L4D NAT CAJ CAF 123.561 1.50 +L4D NAT CAJ H21 117.950 1.50 +L4D CAF CAJ H21 118.489 1.50 +L4D CAX NAT CAJ 118.006 1.50 +L4D N FE NAZ 90.0 5.0 +L4D N FE OAE 90.0 5.0 +L4D N FE NAS 90.0 5.0 +L4D N FE NAT 90.0 5.0 +L4D NAZ FE OAE 90.0 5.0 +L4D NAZ FE NAS 180.0 5.0 +L4D NAZ FE NAT 90.0 5.0 +L4D OAE FE NAS 90.0 5.0 +L4D OAE FE NAT 180.0 5.0 +L4D NAS FE NAT 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -273,36 +292,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L4D const_33 CAE CAG CAK CAW 0.000 0.0 1 -L4D const_36 H2 CAG CAK H1 0.000 0.0 1 -L4D const_sp2_sp2_1 CAG CAK CAW NAS 0.000 0.0 1 -L4D const_sp2_sp2_4 H1 CAK CAW CAQ 0.000 0.0 1 -L4D sp3_sp3_1 N CAM CAN NAZ 180.000 10.0 3 -L4D sp3_sp3_17 CAM CAN NAZ CAP -60.000 10.0 3 -L4D sp3_sp3_34 H13 CAP NAZ CAN 180.000 10.0 3 -L4D sp3_sp3_41 CAX CAR NAZ CAN -60.000 10.0 3 -L4D sp2_sp3_14 NAT CAX CAR NAZ -90.000 20.0 6 -L4D const_37 CAH CAL CAX NAT 0.000 0.0 1 -L4D const_40 H18 CAL CAX CAR 0.000 0.0 1 -L4D const_17 CAL CAX NAT CAJ 0.000 0.0 1 -L4D const_29 CAF CAH CAL CAX 0.000 0.0 1 -L4D const_32 H19 CAH CAL H18 0.000 0.0 1 -L4D const_25 CAJ CAF CAH CAL 0.000 0.0 1 -L4D const_28 H20 CAF CAH H19 0.000 0.0 1 -L4D const_13 CAI CAE CAG CAK 0.000 0.0 1 -L4D const_16 H3 CAE CAG H2 0.000 0.0 1 -L4D const_21 CAH CAF CAJ NAT 0.000 0.0 1 -L4D const_24 H20 CAF CAJ H21 0.000 0.0 1 -L4D const_19 CAF CAJ NAT CAX 0.000 0.0 1 -L4D const_sp2_sp2_9 CAG CAE CAI NAS 0.000 0.0 1 -L4D const_12 H3 CAE CAI H4 0.000 0.0 1 -L4D const_sp2_sp2_7 CAE CAI NAS CAW 0.000 0.0 1 -L4D const_sp2_sp2_5 CAK CAW NAS CAI 0.000 0.0 1 -L4D sp2_sp3_8 CAK CAW CAQ N -90.000 20.0 6 -L4D sp3_sp3_29 CAW CAQ N CAM -60.000 10.0 3 -L4D sp3_sp3_11 CAN CAM N CA -60.000 10.0 3 -L4D sp3_sp3_22 C CA N CAM 180.000 10.0 3 -L4D sp2_sp3_2 O C CA N 120.000 20.0 6 +L4D const_0 CAE CAG CAK CAW 0.000 0.0 1 +L4D const_1 CAG CAK CAW CAQ 180.000 0.0 1 +L4D sp3_sp3_1 N CAM CAN NAZ 180.000 10.0 3 +L4D sp3_sp3_2 CAM CAN NAZ CAP -60.000 10.0 3 +L4D sp3_sp3_3 H13 CAP NAZ CAN 180.000 10.0 3 +L4D sp3_sp3_4 CAX CAR NAZ CAN -60.000 10.0 3 +L4D sp2_sp3_1 NAT CAX CAR NAZ -90.000 20.0 6 +L4D const_2 CAH CAL CAX CAR 180.000 0.0 1 +L4D const_3 CAR CAX NAT CAJ 180.000 0.0 1 +L4D const_4 CAF CAH CAL CAX 0.000 0.0 1 +L4D const_5 CAJ CAF CAH CAL 0.000 0.0 1 +L4D const_6 CAI CAE CAG CAK 0.000 0.0 1 +L4D const_7 CAH CAF CAJ NAT 0.000 0.0 1 +L4D const_8 CAF CAJ NAT CAX 0.000 0.0 1 +L4D const_9 CAG CAE CAI NAS 0.000 0.0 1 +L4D const_10 CAE CAI NAS CAW 0.000 0.0 1 +L4D const_11 CAQ CAW NAS CAI 180.000 0.0 1 +L4D sp2_sp3_2 CAK CAW CAQ N -90.000 20.0 6 +L4D sp3_sp3_5 CAW CAQ N CAM -60.000 10.0 3 +L4D sp3_sp3_6 CAN CAM N CA -60.000 10.0 3 +L4D sp3_sp3_7 C CA N CAM 180.000 10.0 3 +L4D sp2_sp3_3 O C CA N 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -320,6 +331,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +L4D plan-4 FE 0.060 +L4D plan-4 NAS 0.060 +L4D plan-4 CAW 0.060 +L4D plan-4 CAI 0.060 +L4D plan-5 FE 0.060 +L4D plan-5 NAT 0.060 +L4D plan-5 CAX 0.060 +L4D plan-5 CAJ 0.060 L4D plan-1 CAE 0.020 L4D plan-1 CAG 0.020 L4D plan-1 CAI 0.020 @@ -370,14 +389,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -L4D acedrg 290 "dictionary generator" -L4D acedrg_database 12 "data source" -L4D rdkit 2019.09.1 "Chemoinformatics tool" -L4D servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L4D servalcat 0.4.62 'optimization tool' +L4D acedrg 311 'dictionary generator' +L4D 'acedrg_database' 12 'data source' +L4D rdkit 2019.09.1 'Chemoinformatics tool' +L4D servalcat 0.4.93 'optimization tool' +L4D metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/L8W.cif b/l/L8W.cif index 2ea32b43a9..6b6c3d2328 100644 --- a/l/L8W.cif +++ b/l/L8W.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level L8W L8W " (+)-JD1" NON-POLYMER 63 37 . data_comp_L8W - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -L8W FE FE FE FE 2.00 33.361 10.969 -5.416 -L8W C10 C10 C CR16 0 27.838 15.464 -4.452 -L8W N12 N12 N N 0 30.061 15.330 -2.213 -L8W C13 C13 C CH1 0 30.921 15.008 -1.067 -L8W C15 C15 C C 0 32.234 13.223 -2.323 -L8W C17 C17 C CR5 -1 32.020 12.307 -4.665 -L8W C20 C20 C CR15 0 31.808 11.286 -6.692 -L8W C21 C21 C CR15 0 32.165 12.486 -6.048 -L8W C24 C24 C CR15 -1 34.553 9.317 -5.514 -L8W C26 C26 C CR15 0 35.290 11.451 -5.867 -L8W C01 C01 C CH3 0 26.244 13.973 -1.405 -L8W C02 C02 C CR5 0 26.792 15.172 -0.696 -L8W C03 C03 C CR5 0 28.080 15.750 -0.960 -L8W C04 C04 C C 0 28.829 15.781 -2.182 -L8W C05 C05 C CR6 0 28.217 16.321 -3.426 -L8W C06 C06 C CR16 0 28.014 17.688 -3.576 -L8W C07 C07 C CR16 0 27.445 18.189 -4.730 -L8W C08 C08 C CR6 0 27.079 17.319 -5.731 -L8W C09 C09 C CR16 0 27.268 15.962 -5.607 -L8W CL CL CL CL 0 26.362 17.950 -7.187 -L8W C14 C14 C CH2 0 32.293 14.537 -1.570 -L8W N16 N16 N NH1 0 32.279 13.288 -3.695 -L8W C18 C18 C CR15 0 31.575 10.994 -4.448 -L8W C19 C19 C CR15 0 31.440 10.358 -5.697 -L8W C23 C23 C CR15 0 34.689 9.945 -4.256 -L8W C25 C25 C CR15 0 34.924 10.248 -6.509 -L8W C27 C27 C CR15 0 35.145 11.264 -4.474 -L8W O28 O28 O O 0 32.121 12.161 -1.702 -L8W C29 C29 C CR5 0 31.023 16.180 -0.131 -L8W N30 N30 N NRD5 0 32.095 16.853 0.254 -L8W N31 N31 N NRD5 0 31.717 17.832 1.090 -L8W C32 C32 C CR5 0 30.418 17.792 1.235 -L8W C33 C33 C CH3 0 29.621 18.716 2.079 -L8W N34 N34 N NR5 0 29.879 16.734 0.472 -L8W C35 C35 C CR5 0 28.596 16.276 0.272 -L8W S36 S36 S S2 0 27.366 16.219 1.497 -L8W C37 C37 C CR5 0 26.178 15.843 0.300 -L8W C38 C38 C CH3 0 24.760 16.310 0.525 -L8W H1 H1 H H 0 27.969 14.535 -4.363 -L8W H4 H4 H H 0 30.514 14.255 -0.571 -L8W HC20 HC20 H H 0 31.816 11.131 -7.620 -L8W HC21 HC21 H H 0 32.451 13.275 -6.477 -L8W HC24 HC24 H H 0 34.265 8.434 -5.663 -L8W HC26 HC26 H H 0 35.579 12.239 -6.292 -L8W H9 H9 H H 0 25.651 13.487 -0.812 -L8W H10 H10 H H 0 26.972 13.394 -1.676 -L8W H11 H11 H H 0 25.750 14.256 -2.189 -L8W H13 H13 H H 0 28.267 18.279 -2.887 -L8W H14 H14 H H 0 27.310 19.112 -4.830 -L8W H15 H15 H H 0 27.013 15.382 -6.299 -L8W H16 H16 H H 0 32.893 14.432 -0.804 -L8W H17 H17 H H 0 32.676 15.229 -2.148 -L8W H18 H18 H H 0 32.477 14.054 -4.053 -L8W HC18 HC18 H H 0 31.389 10.598 -3.614 -L8W HC19 HC19 H H 0 31.158 9.472 -5.841 -L8W HC23 HC23 H H 0 34.509 9.553 -3.420 -L8W HC25 HC25 H H 0 34.926 10.094 -7.438 -L8W HC27 HC27 H H 0 35.321 11.905 -3.808 -L8W H24 H24 H H 0 28.787 18.931 1.631 -L8W H25 H25 H H 0 30.123 19.533 2.232 -L8W H26 H26 H H 0 29.427 18.294 2.932 -L8W H27 H27 H H 0 24.580 16.354 1.474 -L8W H28 H28 H H 0 24.143 15.691 0.111 -L8W H29 H29 H H 0 24.642 17.187 0.136 +L8W FE FE FE FE 2.00 33.606 10.908 -5.532 +L8W C10 C10 C CR16 0 27.877 16.185 -4.511 +L8W N12 N12 N N 0 29.631 15.570 -2.403 +L8W C13 C13 C CH1 0 30.715 15.183 -1.497 +L8W C15 C15 C C 0 31.868 13.423 -2.977 +L8W C17 C17 C CR5 -1 32.166 12.313 -5.226 +L8W C20 C20 C CR15 0 32.405 11.128 -7.160 +L8W C21 C21 C CR15 0 32.630 12.375 -6.548 +L8W C24 C24 C CR15 -1 34.749 9.250 -5.215 +L8W C26 C26 C CR15 0 35.597 11.346 -5.547 +L8W C01 C01 C CH3 0 25.480 14.636 -1.096 +L8W C02 C02 C CR5 0 26.549 15.230 -0.226 +L8W C03 C03 C CR5 0 27.889 15.693 -0.692 +L8W C04 C04 C C 0 28.413 15.831 -2.070 +L8W C05 C05 C CR6 0 27.585 16.437 -3.172 +L8W C06 C06 C CR16 0 26.609 17.392 -2.894 +L8W C07 C07 C CR16 0 25.872 17.979 -3.903 +L8W C08 C08 C CR6 0 26.151 17.663 -5.210 +L8W C09 C09 C CR16 0 27.142 16.764 -5.526 +L8W CL CL CL CL 0 25.235 18.411 -6.487 +L8W C14 C14 C CH2 0 31.966 14.773 -2.289 +L8W N16 N16 N NH1 0 32.211 13.372 -4.307 +L8W C18 C18 C CR15 0 31.642 11.026 -5.018 +L8W C19 C19 C CR15 0 31.789 10.288 -6.208 +L8W C23 C23 C CR15 0 34.598 9.977 -4.013 +L8W C25 C25 C CR15 0 35.366 10.096 -6.162 +L8W C27 C27 C CR15 0 35.122 11.273 -4.218 +L8W O28 O28 O O 0 31.543 12.416 -2.336 +L8W C29 C29 C CR5 0 30.970 16.324 -0.558 +L8W N30 N30 N NRD5 0 32.084 17.039 -0.357 +L8W N31 N31 N NRD5 0 31.809 17.976 0.644 +L8W C32 C32 C CR5 0 30.572 17.814 1.027 +L8W C33 C33 C CH3 0 29.898 18.623 2.072 +L8W N34 N34 N NR5 0 30.008 16.760 0.328 +L8W C35 C35 C CR5 0 28.682 16.256 0.376 +L8W S36 S36 S S2 0 27.830 15.996 1.851 +L8W C37 C37 C CR5 0 26.413 15.306 1.136 +L8W C38 C38 C CH3 0 25.258 14.903 2.011 +L8W H1 H1 H H 0 28.542 15.557 -4.735 +L8W H4 H4 H H 0 30.422 14.403 -0.964 +L8W HC20 HC20 H H 0 32.626 10.895 -8.044 +L8W HC21 HC21 H H 0 33.031 13.123 -6.959 +L8W HC24 HC24 H H 0 34.485 8.358 -5.358 +L8W HC26 HC26 H H 0 35.997 12.096 -5.951 +L8W H9 H9 H H 0 25.222 13.766 -0.753 +L8W H10 H10 H H 0 25.814 14.532 -2.001 +L8W H11 H11 H H 0 24.706 15.222 -1.104 +L8W H13 H13 H H 0 26.406 17.605 -2.001 +L8W H14 H14 H H 0 25.193 18.594 -3.698 +L8W H15 H15 H H 0 27.324 16.555 -6.422 +L8W H16 H16 H H 0 32.732 14.751 -1.680 +L8W H17 H17 H H 0 32.152 15.464 -2.957 +L8W H18 H18 H H 0 32.518 14.099 -4.670 +L8W HC18 HC18 H H 0 31.257 10.702 -4.222 +L8W HC19 HC19 H H 0 31.526 9.395 -6.343 +L8W HC23 HC23 H H 0 34.216 9.655 -3.216 +L8W HC25 HC25 H H 0 35.586 9.867 -7.048 +L8W HC27 HC27 H H 0 35.150 11.965 -3.582 +L8W H24 H24 H H 0 28.990 18.827 1.793 +L8W H25 H25 H H 0 30.385 19.452 2.208 +L8W H26 H26 H H 0 29.873 18.125 2.905 +L8W H27 H27 H H 0 25.509 14.997 2.940 +L8W H28 H28 H H 0 25.022 13.982 1.836 +L8W H29 H29 H H 0 24.498 15.471 1.824 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type L8W C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} -L8W N12 N(CC[6a]C[5])(CC[5a]CH) +L8W N12 N(CC[5a]C[6a])(CC[5a]CH) L8W C13 C(C[5a]N[5a]2)(CCHH)(NC)(H) L8W C15 C(NC[5a]H)(CCHH)(O) L8W C17 C[5a](C[5a]C[5a]H)2(NCH){2|H<1>} @@ -99,11 +98,11 @@ L8W C20 C[5a](C[5a]C[5a]H)2(H){1|H<1>,1|N<3>} L8W C21 C[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){2|H<1>} L8W C24 C[5a](C[5a]C[5a]H)2(H){2|H<1>} L8W C26 C[5a](C[5a]C[5a]H)2(H){2|H<1>} -L8W C01 C(C[5]C[5]2)(H)3 -L8W C02 C[5](C[5]C[5]C)(C[5]S[5]C)(CH3){1|N<3>} -L8W C03 C[5](C[5]N[5a]S[5])(C[5]C[5]C)(CC[6a]N){1|C<4>,2|C<3>} -L8W C04 C(C[6a]C[6a]2)(C[5]C[5]2)(NC) -L8W C05 C[6a](C[6a]C[6a]H)2(CC[5]N){1|C<3>,2|H<1>} +L8W C01 C(C[5a]C[5a]2)(H)3 +L8W C02 C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>} +L8W C03 C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(CC[6a]N){1|C<4>,2|C<3>} +L8W C04 C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC) +L8W C05 C[6a](C[6a]C[6a]H)2(CC[5a]N){1|C<3>,2|H<1>} L8W C06 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>} L8W C07 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} L8W C08 C[6a](C[6a]C[6a]H)2(Cl){1|C<3>,2|H<1>} @@ -117,25 +116,25 @@ L8W C23 C[5a](C[5a]C[5a]H)2(H){2|H<1>} L8W C25 C[5a](C[5a]C[5a]H)2(H){2|H<1>} L8W C27 C[5a](C[5a]C[5a]H)2(H){2|H<1>} L8W O28 O(CCN) -L8W C29 C[5a](N[5a]C[5a]C[5])(N[5a]N[5a])(CCHN){1|C<3>,1|C<4>,1|S<2>} +L8W C29 C[5a](N[5a]C[5a]2)(N[5a]N[5a])(CCHN){1|C<3>,1|C<4>,1|S<2>} L8W N30 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>} L8W N31 N[5a](C[5a]N[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>} -L8W C32 C[5a](N[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|S<2>} +L8W C32 C[5a](N[5a]C[5a]2)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|S<2>} L8W C33 C(C[5a]N[5a]2)(H)3 -L8W N34 N[5a](C[5]C[5]S[5])(C[5a]N[5a]C)2{3|C<3>} -L8W C35 C[5](N[5a]C[5a]2)(C[5]C[5]C)(S[5]C[5]){2|N<2>,4|C<4>} -L8W S36 S[5](C[5]N[5a]C[5])(C[5]C[5]C){1|C<4>,3|C<3>} -L8W C37 C[5](C[5]C[5]C)(S[5]C[5])(CH3){1|C<3>,1|N<3>} -L8W C38 C(C[5]C[5]S[5])(H)3 +L8W N34 N[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)2{3|C<3>} +L8W C35 C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(S[5a]C[5a]){2|N<2>,4|C<4>} +L8W S36 S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>} +L8W C37 C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|N<3>} +L8W C38 C(C[5a]C[5a]S[5a])(H)3 L8W H1 H(C[6a]C[6a]2) L8W H4 H(CC[5a]CN) L8W HC20 H(C[5a]C[5a]2) L8W HC21 H(C[5a]C[5a]2) L8W HC24 H(C[5a]C[5a]2) L8W HC26 H(C[5a]C[5a]2) -L8W H9 H(CC[5]HH) -L8W H10 H(CC[5]HH) -L8W H11 H(CC[5]HH) +L8W H9 H(CC[5a]HH) +L8W H10 H(CC[5a]HH) +L8W H11 H(CC[5a]HH) L8W H13 H(C[6a]C[6a]2) L8W H14 H(C[6a]C[6a]2) L8W H15 H(C[6a]C[6a]2) @@ -150,9 +149,9 @@ L8W HC27 H(C[5a]C[5a]2) L8W H24 H(CC[5a]HH) L8W H25 H(CC[5a]HH) L8W H26 H(CC[5a]HH) -L8W H27 H(CC[5]HH) -L8W H28 H(CC[5]HH) -L8W H29 H(CC[5]HH) +L8W H27 H(CC[5a]HH) +L8W H28 H(CC[5a]HH) +L8W H29 H(CC[5a]HH) loop_ _chem_comp_bond.comp_id @@ -164,20 +163,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -L8W C17 FE SING n 2.04 0.02 2.04 0.02 -L8W C20 FE SING n 2.04 0.02 2.04 0.02 -L8W C21 FE SING n 2.04 0.02 2.04 0.02 -L8W C24 FE SING n 2.04 0.02 2.04 0.02 -L8W C26 FE SING n 2.04 0.02 2.04 0.02 -L8W C18 FE SING n 2.04 0.02 2.04 0.02 -L8W C19 FE SING n 2.04 0.02 2.04 0.02 -L8W FE C23 SING n 2.04 0.02 2.04 0.02 -L8W FE C25 SING n 2.04 0.02 2.04 0.02 -L8W FE C27 SING n 2.04 0.02 2.04 0.02 -L8W C10 C05 DOUBLE y 1.390 0.0100 1.390 0.0100 +L8W C17 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C20 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C21 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C24 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C26 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C18 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W C19 FE SINGLE n 2.04 0.02 2.04 0.02 +L8W FE C23 SINGLE n 2.04 0.02 2.04 0.02 +L8W FE C25 SINGLE n 2.04 0.02 2.04 0.02 +L8W FE C27 SINGLE n 2.04 0.02 2.04 0.02 +L8W C10 C05 DOUBLE y 1.388 0.0100 1.388 0.0100 L8W C10 C09 SINGLE y 1.381 0.0100 1.381 0.0100 L8W N12 C13 SINGLE n 1.463 0.0100 1.463 0.0100 -L8W N12 C04 DOUBLE n 1.290 0.0200 1.290 0.0200 +L8W N12 C04 DOUBLE n 1.283 0.0100 1.283 0.0100 L8W C13 C14 SINGLE n 1.532 0.0100 1.532 0.0100 L8W C13 C29 SINGLE n 1.495 0.0124 1.495 0.0124 L8W C15 C14 SINGLE n 1.511 0.0100 1.511 0.0100 @@ -192,38 +191,38 @@ L8W C24 C23 SINGLE y 1.411 0.0182 1.411 0.0182 L8W C24 C25 SINGLE y 1.411 0.0182 1.411 0.0182 L8W C26 C25 DOUBLE y 1.411 0.0182 1.411 0.0182 L8W C26 C27 SINGLE y 1.411 0.0182 1.411 0.0182 -L8W C01 C02 SINGLE n 1.493 0.0122 1.493 0.0122 -L8W C02 C03 SINGLE n 1.403 0.0200 1.403 0.0200 -L8W C02 C37 DOUBLE n 1.346 0.0100 1.346 0.0100 -L8W C03 C04 SINGLE n 1.420 0.0200 1.420 0.0200 -L8W C03 C35 DOUBLE n 1.411 0.0200 1.411 0.0200 -L8W C04 C05 SINGLE n 1.487 0.0115 1.487 0.0115 -L8W C05 C06 SINGLE y 1.390 0.0100 1.390 0.0100 +L8W C01 C02 SINGLE n 1.497 0.0100 1.497 0.0100 +L8W C02 C03 SINGLE y 1.430 0.0200 1.430 0.0200 +L8W C02 C37 DOUBLE y 1.364 0.0109 1.364 0.0109 +L8W C03 C04 SINGLE n 1.470 0.0100 1.470 0.0100 +L8W C03 C35 DOUBLE y 1.413 0.0200 1.413 0.0200 +L8W C04 C05 SINGLE n 1.493 0.0100 1.493 0.0100 +L8W C05 C06 SINGLE y 1.388 0.0100 1.388 0.0100 L8W C06 C07 DOUBLE y 1.381 0.0100 1.381 0.0100 L8W C07 C08 SINGLE y 1.376 0.0103 1.376 0.0103 L8W C08 C09 DOUBLE y 1.376 0.0103 1.376 0.0103 L8W C08 CL SINGLE n 1.741 0.0126 1.741 0.0126 L8W C18 C19 DOUBLE y 1.404 0.0200 1.404 0.0200 L8W C23 C27 DOUBLE y 1.411 0.0182 1.411 0.0182 -L8W C29 N30 DOUBLE y 1.321 0.0100 1.321 0.0100 -L8W C29 N34 SINGLE y 1.404 0.0142 1.404 0.0142 -L8W N30 N31 SINGLE y 1.341 0.0200 1.341 0.0200 -L8W N31 C32 DOUBLE y 1.307 0.0125 1.307 0.0125 +L8W C29 N30 DOUBLE y 1.339 0.0200 1.339 0.0200 +L8W C29 N34 SINGLE y 1.375 0.0127 1.375 0.0127 +L8W N30 N31 SINGLE y 1.400 0.0100 1.400 0.0100 +L8W N31 C32 DOUBLE y 1.304 0.0127 1.304 0.0127 L8W C32 C33 SINGLE n 1.483 0.0100 1.483 0.0100 -L8W C32 N34 SINGLE y 1.404 0.0142 1.404 0.0142 -L8W N34 C35 SINGLE n 1.369 0.0114 1.369 0.0114 -L8W C35 S36 SINGLE n 1.742 0.0152 1.742 0.0152 -L8W S36 C37 SINGLE n 1.742 0.0152 1.742 0.0152 -L8W C37 C38 SINGLE n 1.502 0.0200 1.502 0.0200 +L8W C32 N34 SINGLE y 1.378 0.0100 1.378 0.0100 +L8W N34 C35 SINGLE n 1.409 0.0118 1.409 0.0118 +L8W C35 S36 SINGLE y 1.729 0.0100 1.729 0.0100 +L8W S36 C37 SINGLE y 1.738 0.0100 1.738 0.0100 +L8W C37 C38 SINGLE n 1.503 0.0100 1.503 0.0100 L8W C10 H1 SINGLE n 1.085 0.0150 0.942 0.0169 L8W C13 H4 SINGLE n 1.092 0.0100 0.989 0.0200 L8W C20 HC20 SINGLE n 1.085 0.0150 0.941 0.0156 L8W C21 HC21 SINGLE n 1.085 0.0150 0.943 0.0157 L8W C24 HC24 SINGLE n 1.085 0.0150 0.941 0.0156 L8W C26 HC26 SINGLE n 1.085 0.0150 0.941 0.0156 -L8W C01 H9 SINGLE n 1.092 0.0100 0.969 0.0149 -L8W C01 H10 SINGLE n 1.092 0.0100 0.969 0.0149 -L8W C01 H11 SINGLE n 1.092 0.0100 0.969 0.0149 +L8W C01 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +L8W C01 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +L8W C01 H11 SINGLE n 1.092 0.0100 0.971 0.0135 L8W C06 H13 SINGLE n 1.085 0.0150 0.942 0.0169 L8W C07 H14 SINGLE n 1.085 0.0150 0.938 0.0164 L8W C09 H15 SINGLE n 1.085 0.0150 0.938 0.0164 @@ -235,12 +234,12 @@ L8W C19 HC19 SINGLE n 1.085 0.0150 0.941 0.0156 L8W C23 HC23 SINGLE n 1.085 0.0150 0.941 0.0156 L8W C25 HC25 SINGLE n 1.085 0.0150 0.941 0.0156 L8W C27 HC27 SINGLE n 1.085 0.0150 0.941 0.0156 -L8W C33 H24 SINGLE n 1.092 0.0100 0.971 0.0160 -L8W C33 H25 SINGLE n 1.092 0.0100 0.971 0.0160 -L8W C33 H26 SINGLE n 1.092 0.0100 0.971 0.0160 -L8W C38 H27 SINGLE n 1.092 0.0100 0.967 0.0151 -L8W C38 H28 SINGLE n 1.092 0.0100 0.967 0.0151 -L8W C38 H29 SINGLE n 1.092 0.0100 0.967 0.0151 +L8W C33 H24 SINGLE n 1.092 0.0100 0.971 0.0200 +L8W C33 H25 SINGLE n 1.092 0.0100 0.971 0.0200 +L8W C33 H26 SINGLE n 1.092 0.0100 0.971 0.0200 +L8W C38 H27 SINGLE n 1.092 0.0100 0.967 0.0122 +L8W C38 H28 SINGLE n 1.092 0.0100 0.967 0.0122 +L8W C38 H29 SINGLE n 1.092 0.0100 0.967 0.0122 loop_ _chem_comp_angle.comp_id @@ -249,9 +248,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -L8W C05 C10 C09 120.503 1.50 -L8W C05 C10 H1 119.957 1.50 -L8W C09 C10 H1 119.540 1.50 +L8W C05 C10 C09 120.771 1.50 +L8W C05 C10 H1 119.772 1.50 +L8W C09 C10 H1 119.459 1.50 L8W C13 N12 C04 120.232 3.00 L8W N12 C13 C14 109.146 3.00 L8W N12 C13 C29 111.267 3.00 @@ -277,36 +276,36 @@ L8W C25 C24 HC24 126.000 2.30 L8W C25 C26 C27 108.000 1.50 L8W C25 C26 HC26 126.000 2.30 L8W C27 C26 HC26 126.000 2.30 -L8W C02 C01 H9 109.585 1.50 -L8W C02 C01 H10 109.585 1.50 -L8W C02 C01 H11 109.585 1.50 -L8W H9 C01 H10 109.306 2.10 -L8W H9 C01 H11 109.306 2.10 -L8W H10 C01 H11 109.306 2.10 -L8W C01 C02 C03 126.490 3.00 -L8W C01 C02 C37 126.499 3.00 -L8W C03 C02 C37 107.011 3.00 -L8W C02 C03 C04 128.793 3.00 -L8W C02 C03 C35 105.826 1.50 -L8W C04 C03 C35 125.381 3.00 -L8W N12 C04 C03 117.574 3.00 -L8W N12 C04 C05 120.523 3.00 -L8W C03 C04 C05 121.902 3.00 -L8W C10 C05 C04 120.407 1.50 -L8W C10 C05 C06 119.187 1.50 -L8W C04 C05 C06 120.407 1.50 -L8W C05 C06 C07 120.503 1.50 -L8W C05 C06 H13 119.957 1.50 -L8W C07 C06 H13 119.540 1.50 -L8W C06 C07 C08 119.202 1.50 -L8W C06 C07 H14 120.411 1.50 -L8W C08 C07 H14 120.387 1.50 -L8W C07 C08 C09 121.403 1.50 -L8W C07 C08 CL 119.299 1.50 -L8W C09 C08 CL 119.299 1.50 -L8W C10 C09 C08 119.202 1.50 -L8W C10 C09 H15 120.411 1.50 -L8W C08 C09 H15 120.387 1.50 +L8W C02 C01 H9 109.474 1.50 +L8W C02 C01 H10 109.474 1.50 +L8W C02 C01 H11 109.474 1.50 +L8W H9 C01 H10 109.322 1.87 +L8W H9 C01 H11 109.322 1.87 +L8W H10 C01 H11 109.322 1.87 +L8W C01 C02 C03 127.533 3.00 +L8W C01 C02 C37 124.120 1.50 +L8W C03 C02 C37 108.347 3.00 +L8W C02 C03 C04 126.670 3.00 +L8W C02 C03 C35 108.669 3.00 +L8W C04 C03 C35 124.661 3.00 +L8W N12 C04 C03 125.519 1.66 +L8W N12 C04 C05 115.696 1.50 +L8W C03 C04 C05 118.786 2.05 +L8W C10 C05 C04 120.558 1.79 +L8W C10 C05 C06 118.883 1.50 +L8W C04 C05 C06 120.558 1.79 +L8W C05 C06 C07 120.771 1.50 +L8W C05 C06 H13 119.772 1.50 +L8W C07 C06 H13 119.459 1.50 +L8W C06 C07 C08 119.130 1.50 +L8W C06 C07 H14 120.443 1.50 +L8W C08 C07 H14 120.420 1.50 +L8W C07 C08 C09 121.324 1.50 +L8W C07 C08 CL 119.338 1.50 +L8W C09 C08 CL 119.338 1.50 +L8W C10 C09 C08 119.130 1.50 +L8W C10 C09 H15 120.443 1.50 +L8W C08 C09 H15 120.420 1.50 L8W C13 C14 C15 112.329 2.56 L8W C13 C14 H16 109.027 1.50 L8W C13 C14 H17 109.027 1.50 @@ -331,81 +330,81 @@ L8W C26 C25 HC25 126.000 2.30 L8W C26 C27 C23 108.000 1.50 L8W C26 C27 HC27 126.000 2.30 L8W C23 C27 HC27 126.000 2.30 -L8W C13 C29 N30 128.448 3.00 -L8W C13 C29 N34 122.702 1.80 -L8W N30 C29 N34 108.850 3.00 -L8W C29 N30 N31 107.183 1.50 -L8W N30 N31 C32 107.183 1.50 -L8W N31 C32 C33 127.842 2.04 -L8W N31 C32 N34 108.850 3.00 -L8W C33 C32 N34 123.309 1.80 +L8W C13 C29 N30 127.983 3.00 +L8W C13 C29 N34 123.231 3.00 +L8W N30 C29 N34 108.786 1.50 +L8W C29 N30 N31 107.582 1.50 +L8W N30 N31 C32 107.582 1.50 +L8W N31 C32 C33 126.917 2.04 +L8W N31 C32 N34 108.786 1.50 +L8W C33 C32 N34 124.298 1.50 L8W C32 C33 H24 109.654 1.50 L8W C32 C33 H25 109.654 1.50 L8W C32 C33 H26 109.654 1.50 L8W H24 C33 H25 109.274 3.00 L8W H24 C33 H26 109.274 3.00 L8W H25 C33 H26 109.274 3.00 -L8W C29 N34 C32 107.935 2.00 -L8W C29 N34 C35 138.903 3.00 -L8W C32 N34 C35 138.903 3.00 -L8W C03 C35 N34 126.382 3.00 -L8W C03 C35 S36 114.997 3.00 -L8W N34 C35 S36 118.621 3.00 -L8W C35 S36 C37 109.471 3.00 -L8W C02 C37 S36 115.163 3.00 -L8W C02 C37 C38 128.088 3.00 -L8W S36 C37 C38 116.749 3.00 -L8W C37 C38 H27 109.635 1.50 -L8W C37 C38 H28 109.635 1.50 -L8W C37 C38 H29 109.635 1.50 -L8W H27 C38 H28 109.286 1.50 -L8W H27 C38 H29 109.286 1.50 -L8W H28 C38 H29 109.286 1.50 -L8W C17 FE C20 68.249 0.915 -L8W C17 FE C21 40.576 0.85 -L8W C17 FE C24 158.831 7.519 -L8W C17 FE C18 40.576 0.85 -L8W C17 FE C19 68.249 0.915 -L8W C17 FE C23 123.328 5.731 -L8W C17 FE C25 158.831 7.519 -L8W C17 FE C26 123.328 5.731 -L8W C17 FE C27 108.271 2.549 -L8W C20 FE C21 40.576 0.85 -L8W C20 FE C24 123.328 5.731 -L8W C20 FE C18 68.249 0.915 -L8W C20 FE C19 40.576 0.85 -L8W C20 FE C23 158.831 7.519 -L8W C20 FE C25 108.271 2.549 -L8W C20 FE C26 123.328 5.731 -L8W C20 FE C27 158.831 7.519 -L8W C21 FE C24 158.831 7.519 -L8W C21 FE C18 68.249 0.915 -L8W C21 FE C19 68.249 0.915 -L8W C21 FE C23 158.831 7.519 -L8W C21 FE C25 123.328 5.731 -L8W C21 FE C26 108.271 2.549 -L8W C21 FE C27 123.328 5.731 -L8W C24 FE C18 123.328 5.731 -L8W C24 FE C19 108.271 2.549 -L8W C24 FE C23 40.576 0.85 -L8W C24 FE C25 40.576 0.85 -L8W C24 FE C26 68.249 0.915 -L8W C24 FE C27 68.249 0.915 -L8W C18 FE C19 40.576 0.85 -L8W C18 FE C23 108.271 2.549 -L8W C18 FE C25 158.831 7.519 -L8W C18 FE C26 158.831 7.519 -L8W C18 FE C27 123.328 5.731 -L8W C19 FE C23 123.328 5.731 -L8W C19 FE C25 123.328 5.731 -L8W C19 FE C26 158.831 7.519 -L8W C19 FE C27 158.831 7.519 -L8W C23 FE C25 68.249 0.915 -L8W C23 FE C26 68.249 0.915 -L8W C23 FE C27 40.576 0.85 -L8W C25 FE C26 40.576 0.85 -L8W C25 FE C27 68.249 0.915 -L8W C26 FE C27 40.576 0.85 +L8W C29 N34 C32 107.263 1.50 +L8W C29 N34 C35 126.368 3.00 +L8W C32 N34 C35 126.368 3.00 +L8W C03 C35 N34 126.756 3.00 +L8W C03 C35 S36 110.351 1.50 +L8W N34 C35 S36 122.893 1.50 +L8W C35 S36 C37 101.276 1.50 +L8W C02 C37 S36 111.356 1.50 +L8W C02 C37 C38 128.598 1.50 +L8W S36 C37 C38 120.046 1.87 +L8W C37 C38 H27 109.469 1.50 +L8W C37 C38 H28 109.469 1.50 +L8W C37 C38 H29 109.469 1.50 +L8W H27 C38 H28 109.417 1.50 +L8W H27 C38 H29 109.417 1.50 +L8W H28 C38 H29 109.417 1.50 +L8W C17 FE C20 68.27 0.93 +L8W C17 FE C21 40.58 0.88 +L8W C17 FE C24 158.84 7.43 +L8W C17 FE C18 40.58 0.88 +L8W C17 FE C19 68.27 0.93 +L8W C17 FE C23 123.3 5.63 +L8W C17 FE C25 158.84 7.43 +L8W C17 FE C26 123.3 5.63 +L8W C17 FE C27 108.22 2.6 +L8W C20 FE C21 40.58 0.88 +L8W C20 FE C24 123.3 5.63 +L8W C20 FE C18 68.27 0.93 +L8W C20 FE C19 40.58 0.88 +L8W C20 FE C23 158.84 7.43 +L8W C20 FE C25 108.22 2.6 +L8W C20 FE C26 123.3 5.63 +L8W C20 FE C27 158.84 7.43 +L8W C21 FE C24 158.84 7.43 +L8W C21 FE C18 68.27 0.93 +L8W C21 FE C19 68.27 0.93 +L8W C21 FE C23 158.84 7.43 +L8W C21 FE C25 123.3 5.63 +L8W C21 FE C26 108.22 2.6 +L8W C21 FE C27 123.3 5.63 +L8W C24 FE C18 123.3 5.63 +L8W C24 FE C19 108.22 2.6 +L8W C24 FE C23 40.58 0.88 +L8W C24 FE C25 40.58 0.88 +L8W C24 FE C26 68.27 0.93 +L8W C24 FE C27 68.27 0.93 +L8W C18 FE C19 40.58 0.88 +L8W C18 FE C23 108.22 2.6 +L8W C18 FE C25 158.84 7.43 +L8W C18 FE C26 158.84 7.43 +L8W C18 FE C27 123.3 5.63 +L8W C19 FE C23 123.3 5.63 +L8W C19 FE C25 123.3 5.63 +L8W C19 FE C26 158.84 7.43 +L8W C19 FE C27 158.84 7.43 +L8W C23 FE C25 68.27 0.93 +L8W C23 FE C26 68.27 0.93 +L8W C23 FE C27 40.58 0.88 +L8W C25 FE C26 40.58 0.88 +L8W C25 FE C27 68.27 0.93 +L8W C26 FE C27 40.58 0.88 loop_ _chem_comp_tor.comp_id @@ -417,66 +416,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -L8W const_sp2_sp2_9 C06 C05 C10 C09 0.000 0.0 1 -L8W const_12 C04 C05 C10 H1 0.000 0.0 1 -L8W const_67 C08 C09 C10 C05 0.000 0.0 1 -L8W const_70 H15 C09 C10 H1 0.000 0.0 1 -L8W sp2_sp2_1 C37 C02 C03 C35 0.000 5.0 1 -L8W sp2_sp2_4 C01 C02 C03 C04 0.000 5.0 1 -L8W sp2_sp2_89 C03 C02 C37 S36 0.000 5.0 1 -L8W sp2_sp2_92 C01 C02 C37 C38 0.000 5.0 1 -L8W sp2_sp2_93 C02 C03 C04 C05 180.000 5.0 2 -L8W sp2_sp2_96 C35 C03 C04 N12 180.000 5.0 2 -L8W sp2_sp2_5 C02 C03 C35 S36 0.000 5.0 1 -L8W sp2_sp2_8 C04 C03 C35 N34 0.000 5.0 1 -L8W sp2_sp2_97 C03 C04 C05 C10 180.000 5.0 2 -L8W sp2_sp2_100 N12 C04 C05 C06 180.000 5.0 2 -L8W const_13 C10 C05 C06 C07 0.000 0.0 1 -L8W const_16 C04 C05 C06 H13 0.000 0.0 1 -L8W const_17 C05 C06 C07 C08 0.000 0.0 1 -L8W const_20 H13 C06 C07 H14 0.000 0.0 1 -L8W const_21 C06 C07 C08 C09 0.000 0.0 1 -L8W const_24 H14 C07 C08 CL 0.000 0.0 1 -L8W const_25 C07 C08 C09 C10 0.000 0.0 1 -L8W const_28 CL C08 C09 H15 0.000 0.0 1 -L8W sp2_sp2_71 C03 C04 N12 C13 180.000 5.0 2 -L8W sp2_sp3_5 C04 N12 C13 C14 0.000 20.0 6 -L8W const_41 C17 C18 C19 C20 0.000 0.0 1 -L8W const_44 HC18 C18 C19 HC19 0.000 0.0 1 -L8W const_49 C24 C23 C27 C26 0.000 0.0 1 -L8W const_52 HC23 C23 C27 HC27 0.000 0.0 1 -L8W const_61 N34 C29 N30 N31 0.000 0.0 1 -L8W sp2_sp2_5 C13 C29 N34 C32 180.000 20.0 2 -L8W const_63 C29 N30 N31 C32 0.000 0.0 1 -L8W const_64 N34 C32 N31 N30 0.000 0.0 1 -L8W sp3_sp3_1 N12 C13 C14 C15 180.000 10.0 3 -L8W sp2_sp3_8 N30 C29 C13 N12 150.000 20.0 6 -L8W sp2_sp3_26 N31 C32 C33 H24 150.000 20.0 6 -L8W sp2_sp2_2 C33 C32 N34 C29 180.000 20.0 2 -L8W sp2_sp2_7 C03 C35 N34 C29 180.000 20.0 2 -L8W sp2_sp3_32 C02 C37 C38 H27 150.000 20.0 6 -L8W sp2_sp3_15 N16 C15 C14 C13 120.000 20.0 6 -L8W sp2_sp2_73 C14 C15 N16 C17 180.000 5.0 2 -L8W sp2_sp2_76 O28 C15 N16 H18 180.000 5.0 2 -L8W sp2_sp2_77 C21 C17 N16 C15 180.000 5.0 2 -L8W sp2_sp2_80 C18 C17 N16 H18 180.000 5.0 2 -L8W const_81 C21 C17 C18 C19 0.000 0.0 1 -L8W const_84 N16 C17 C18 HC18 0.000 0.0 1 -L8W const_29 C18 C17 C21 C20 0.000 0.0 1 -L8W const_32 N16 C17 C21 HC21 0.000 0.0 1 -L8W const_37 C18 C19 C20 C21 0.000 0.0 1 -L8W const_40 HC19 C19 C20 HC20 0.000 0.0 1 -L8W const_33 C19 C20 C21 C17 0.000 0.0 1 -L8W const_36 HC20 C20 C21 HC21 0.000 0.0 1 -L8W const_45 C27 C23 C24 C25 0.000 0.0 1 -L8W const_48 HC23 C23 C24 HC24 0.000 0.0 1 -L8W const_85 C23 C24 C25 C26 0.000 0.0 1 -L8W const_88 HC24 C24 C25 HC25 0.000 0.0 1 -L8W const_57 C24 C25 C26 C27 0.000 0.0 1 -L8W const_60 HC25 C25 C26 HC26 0.000 0.0 1 -L8W const_53 C25 C26 C27 C23 0.000 0.0 1 -L8W const_56 HC26 C26 C27 HC27 0.000 0.0 1 -L8W sp2_sp3_20 C03 C02 C01 H9 150.000 20.0 6 +L8W const_0 C04 C05 C10 C09 180.000 0.0 1 +L8W const_1 C08 C09 C10 C05 0.000 0.0 1 +L8W const_2 C01 C02 C03 C04 0.000 0.0 1 +L8W const_3 C01 C02 C37 C38 0.000 0.0 1 +L8W sp2_sp2_1 C02 C03 C04 N12 0.000 5.0 2 +L8W const_4 C04 C03 C35 N34 0.000 0.0 1 +L8W sp2_sp2_2 N12 C04 C05 C10 0.000 5.0 2 +L8W const_5 C04 C05 C06 C07 180.000 0.0 1 +L8W const_6 C05 C06 C07 C08 0.000 0.0 1 +L8W const_7 C06 C07 C08 CL 180.000 0.0 1 +L8W const_8 CL C08 C09 C10 180.000 0.0 1 +L8W sp2_sp2_3 C03 C04 N12 C13 180.000 5.0 2 +L8W sp2_sp3_1 C04 N12 C13 C14 0.000 20.0 6 +L8W const_9 C17 C18 C19 C20 0.000 0.0 1 +L8W const_10 C24 C23 C27 C26 0.000 0.0 1 +L8W const_11 C13 C29 N30 N31 180.000 0.0 1 +L8W const_12 C13 C29 N34 C32 180.000 0.0 1 +L8W const_13 C29 N30 N31 C32 0.000 0.0 1 +L8W const_14 C33 C32 N31 N30 180.000 0.0 1 +L8W sp3_sp3_1 N12 C13 C14 C15 180.000 10.0 3 +L8W sp2_sp3_2 N30 C29 C13 N12 150.000 20.0 6 +L8W sp2_sp3_3 N31 C32 C33 H24 150.000 20.0 6 +L8W const_15 C33 C32 N34 C29 180.000 0.0 1 +L8W sp2_sp2_4 C03 C35 N34 C29 180.000 5.0 2 +L8W const_16 C03 C35 S36 C37 0.000 0.0 1 +L8W const_17 C38 C37 S36 C35 180.000 0.0 1 +L8W sp2_sp3_4 C02 C37 C38 H27 150.000 20.0 6 +L8W sp2_sp3_5 N16 C15 C14 C13 120.000 20.0 6 +L8W sp2_sp2_5 C14 C15 N16 C17 180.000 5.0 2 +L8W sp2_sp2_6 C21 C17 N16 C15 180.000 5.0 2 +L8W const_18 N16 C17 C18 C19 180.000 0.0 1 +L8W const_19 N16 C17 C21 C20 180.000 0.0 1 +L8W const_20 C18 C19 C20 C21 0.000 0.0 1 +L8W const_21 C19 C20 C21 C17 0.000 0.0 1 +L8W const_22 C27 C23 C24 C25 0.000 0.0 1 +L8W const_23 C23 C24 C25 C26 0.000 0.0 1 +L8W const_24 C24 C25 C26 C27 0.000 0.0 1 +L8W const_25 C25 C26 C27 C23 0.000 0.0 1 +L8W sp2_sp3_6 C03 C02 C01 H9 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -493,74 +471,67 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -L8W plan-1 C04 0.020 -L8W plan-1 C05 0.020 -L8W plan-1 C06 0.020 -L8W plan-1 C07 0.020 -L8W plan-1 C08 0.020 -L8W plan-1 C09 0.020 -L8W plan-1 C10 0.020 -L8W plan-1 CL 0.020 -L8W plan-1 H1 0.020 -L8W plan-1 H13 0.020 -L8W plan-1 H14 0.020 -L8W plan-1 H15 0.020 -L8W plan-2 C17 0.020 -L8W plan-2 C18 0.020 -L8W plan-2 C19 0.020 -L8W plan-2 C20 0.020 -L8W plan-2 C21 0.020 -L8W plan-2 HC18 0.020 -L8W plan-2 HC19 0.020 -L8W plan-2 HC20 0.020 -L8W plan-2 HC21 0.020 -L8W plan-2 N16 0.020 -L8W plan-3 C23 0.020 -L8W plan-3 C24 0.020 -L8W plan-3 C25 0.020 -L8W plan-3 C26 0.020 -L8W plan-3 C27 0.020 -L8W plan-3 HC23 0.020 -L8W plan-3 HC24 0.020 -L8W plan-3 HC25 0.020 -L8W plan-3 HC26 0.020 -L8W plan-3 HC27 0.020 -L8W plan-4 C13 0.020 -L8W plan-4 C29 0.020 -L8W plan-4 C32 0.020 -L8W plan-4 C33 0.020 -L8W plan-4 C35 0.020 -L8W plan-4 N30 0.020 -L8W plan-4 N31 0.020 -L8W plan-4 N34 0.020 -L8W plan-5 C14 0.020 -L8W plan-5 C15 0.020 -L8W plan-5 N16 0.020 -L8W plan-5 O28 0.020 -L8W plan-6 C01 0.020 -L8W plan-6 C02 0.020 -L8W plan-6 C03 0.020 -L8W plan-6 C37 0.020 -L8W plan-7 C02 0.020 -L8W plan-7 C03 0.020 -L8W plan-7 C04 0.020 -L8W plan-7 C35 0.020 -L8W plan-8 C03 0.020 -L8W plan-8 C04 0.020 -L8W plan-8 C05 0.020 -L8W plan-8 N12 0.020 -L8W plan-9 C15 0.020 -L8W plan-9 C17 0.020 -L8W plan-9 H18 0.020 -L8W plan-9 N16 0.020 -L8W plan-10 C03 0.020 -L8W plan-10 C35 0.020 -L8W plan-10 N34 0.020 -L8W plan-10 S36 0.020 -L8W plan-11 C02 0.020 -L8W plan-11 C37 0.020 -L8W plan-11 C38 0.020 -L8W plan-11 S36 0.020 +L8W plan-1 C04 0.020 +L8W plan-1 C05 0.020 +L8W plan-1 C06 0.020 +L8W plan-1 C07 0.020 +L8W plan-1 C08 0.020 +L8W plan-1 C09 0.020 +L8W plan-1 C10 0.020 +L8W plan-1 CL 0.020 +L8W plan-1 H1 0.020 +L8W plan-1 H13 0.020 +L8W plan-1 H14 0.020 +L8W plan-1 H15 0.020 +L8W plan-2 C01 0.020 +L8W plan-2 C02 0.020 +L8W plan-2 C03 0.020 +L8W plan-2 C04 0.020 +L8W plan-2 C35 0.020 +L8W plan-2 C37 0.020 +L8W plan-2 C38 0.020 +L8W plan-2 N34 0.020 +L8W plan-2 S36 0.020 +L8W plan-3 C17 0.020 +L8W plan-3 C18 0.020 +L8W plan-3 C19 0.020 +L8W plan-3 C20 0.020 +L8W plan-3 C21 0.020 +L8W plan-3 HC18 0.020 +L8W plan-3 HC19 0.020 +L8W plan-3 HC20 0.020 +L8W plan-3 HC21 0.020 +L8W plan-3 N16 0.020 +L8W plan-4 C23 0.020 +L8W plan-4 C24 0.020 +L8W plan-4 C25 0.020 +L8W plan-4 C26 0.020 +L8W plan-4 C27 0.020 +L8W plan-4 HC23 0.020 +L8W plan-4 HC24 0.020 +L8W plan-4 HC25 0.020 +L8W plan-4 HC26 0.020 +L8W plan-4 HC27 0.020 +L8W plan-5 C13 0.020 +L8W plan-5 C29 0.020 +L8W plan-5 C32 0.020 +L8W plan-5 C33 0.020 +L8W plan-5 C35 0.020 +L8W plan-5 N30 0.020 +L8W plan-5 N31 0.020 +L8W plan-5 N34 0.020 +L8W plan-6 C14 0.020 +L8W plan-6 C15 0.020 +L8W plan-6 N16 0.020 +L8W plan-6 O28 0.020 +L8W plan-7 C03 0.020 +L8W plan-7 C04 0.020 +L8W plan-7 C05 0.020 +L8W plan-7 N12 0.020 +L8W plan-8 C15 0.020 +L8W plan-8 C17 0.020 +L8W plan-8 H18 0.020 +L8W plan-8 N16 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -573,11 +544,11 @@ L8W ring-1 C06 YES L8W ring-1 C07 YES L8W ring-1 C08 YES L8W ring-1 C09 YES -L8W ring-2 C02 NO -L8W ring-2 C03 NO -L8W ring-2 C35 NO -L8W ring-2 S36 NO -L8W ring-2 C37 NO +L8W ring-2 C02 YES +L8W ring-2 C03 YES +L8W ring-2 C35 YES +L8W ring-2 S36 YES +L8W ring-2 C37 YES L8W ring-3 C17 YES L8W ring-3 C20 YES L8W ring-3 C21 YES @@ -599,14 +570,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -L8W acedrg 290 "dictionary generator" -L8W acedrg_database 12 "data source" -L8W rdkit 2019.09.1 "Chemoinformatics tool" -L8W servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -L8W servalcat 0.4.62 'optimization tool' +L8W acedrg 311 'dictionary generator' +L8W 'acedrg_database' 12 'data source' +L8W rdkit 2019.09.1 'Chemoinformatics tool' +L8W servalcat 0.4.93 'optimization tool' +L8W metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LFH.cif b/l/LFH.cif index 083d72f33d..88c8b2b6b3 100644 --- a/l/LFH.cif +++ b/l/LFH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level LFH LFH . NON-POLYMER 21 16 . data_comp_LFH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LFH FE1 FE1 FE FE 7.00 -9.680 -18.628 23.986 -LFH FE2 FE2 FE FE 9.00 -9.238 -16.978 25.327 -LFH S1 S1 S S1 -1 -11.434 -17.753 25.239 -LFH S2 S2 S S1 -1 -9.292 -16.538 23.040 -LFH O3 O3 O O 0 -7.664 -19.865 21.795 -LFH N4 N4 N NSP 0 -10.611 -21.414 24.844 -LFH O5 O5 O O 0 -7.354 -19.348 25.850 -LFH N6 N6 N NSP 0 -6.549 -15.520 25.441 -LFH O7 O7 O O 0 -9.408 -17.157 28.542 -LFH C3 C3 C C -2 -8.543 -19.322 22.760 -LFH C4 C4 C C -1 -10.227 -20.277 24.492 -LFH C5 C5 C C -2 -8.391 -18.587 25.261 -LFH C6 C6 C C -1 -7.646 -16.120 25.399 -LFH C7 C7 C C -2 -9.334 -17.079 27.132 -LFH C2 C2 C CH2 0 -10.875 -16.062 22.310 -LFH N1 N1 N N31 0 -11.887 -15.869 23.359 -LFH C1 C1 C CH2 0 -12.542 -17.008 24.022 -LFH S S S S -2 -10.138 -14.849 25.627 -LFH H7 H7 H H 0 -11.164 -16.757 21.696 -LFH H8 H8 H H 0 -10.758 -15.232 21.818 -LFH H9 H9 H H 0 -12.528 -15.263 23.070 -LFH H11 H11 H H 0 -13.345 -16.700 24.473 -LFH H12 H12 H H 0 -12.786 -17.678 23.361 +LFH FE1 FE1 FE FE 7.00 -9.788 -18.953 23.764 +LFH FE2 FE2 FE FE 9.00 -9.258 -16.631 25.307 +LFH S1 S1 S S1 -1 -11.216 -17.878 25.098 +LFH S2 S2 S S1 -1 -9.385 -16.898 22.995 +LFH O3 O3 O O 0 -7.655 -20.182 22.065 +LFH N4 N4 N NSP 0 -10.288 -21.616 25.098 +LFH O5 O5 O O 0 -7.751 -18.909 25.557 +LFH N6 N6 N NSP 0 -6.438 -15.449 25.197 +LFH O7 O7 O O 0 -9.185 -16.917 28.323 +LFH C3 C3 C C -2 -8.525 -19.681 22.758 +LFH C4 C4 C C -1 -10.081 -20.514 24.546 +LFH C5 C5 C C -2 -8.681 -18.326 25.020 +LFH C6 C6 C C -1 -7.590 -15.931 25.242 +LFH C7 C7 C C -2 -9.215 -16.802 27.109 +LFH C2 C2 C CH2 0 -10.903 -16.259 22.249 +LFH N1 N1 N N31 0 -11.914 -16.007 23.287 +LFH C1 C1 C CH2 0 -12.490 -17.109 24.072 +LFH S S S S -2 -10.246 -14.523 25.430 +LFH H7 H7 H H 0 -11.242 -16.909 21.612 +LFH H8 H8 H H 0 -10.702 -15.430 21.784 +LFH H9 H9 H H 0 -12.593 -15.474 22.944 +LFH H11 H11 H H 0 -13.193 -16.764 24.646 +LFH H12 H12 H H 0 -12.863 -17.777 23.474 loop_ _chem_comp_acedrg.comp_id @@ -81,24 +80,24 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LFH FE1 S1 SING n 2.33 0.02 2.33 0.02 -LFH FE1 S2 SING n 2.33 0.02 2.33 0.02 -LFH FE1 C3 SING n 1.81 0.02 1.81 0.02 -LFH FE1 C4 SING n 1.81 0.02 1.81 0.02 -LFH FE1 C5 SING n 1.81 0.02 1.81 0.02 -LFH FE2 S1 SING n 2.33 0.02 2.33 0.02 -LFH FE2 S2 SING n 2.33 0.02 2.33 0.02 -LFH FE2 C5 SING n 1.81 0.02 1.81 0.02 -LFH FE2 C6 SING n 1.81 0.02 1.81 0.02 -LFH FE2 C7 SING n 1.81 0.02 1.81 0.02 -LFH FE2 S SING n 2.33 0.02 2.33 0.02 +LFH FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +LFH FE1 S2 SINGLE n 2.23 0.02 2.23 0.02 +LFH FE1 C3 SINGLE n 1.77 0.03 1.77 0.03 +LFH FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +LFH FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +LFH FE2 S1 SINGLE n 2.33 0.02 2.33 0.02 +LFH FE2 S2 SINGLE n 2.33 0.02 2.33 0.02 +LFH FE2 C5 SINGLE n 1.81 0.02 1.81 0.02 +LFH FE2 C6 SINGLE n 1.81 0.02 1.81 0.02 +LFH FE2 C7 SINGLE n 1.81 0.02 1.81 0.02 +LFH FE2 S SINGLE n 2.33 0.02 2.33 0.02 LFH S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 LFH S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 -LFH O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +LFH O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 LFH N4 C4 TRIPLE n 1.250 0.0200 1.250 0.0200 -LFH O5 C5 DOUBLE n 1.414 0.0200 1.414 0.0200 +LFH O5 C5 DOUBLE n 1.220 0.0200 1.220 0.0200 LFH N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 -LFH O7 C7 DOUBLE n 1.414 0.0200 1.414 0.0200 +LFH O7 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 LFH C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 LFH N1 C1 SINGLE n 1.464 0.0154 1.464 0.0154 LFH C2 H7 SINGLE n 1.092 0.0100 0.971 0.0160 @@ -114,14 +113,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +LFH FE1 S1 FE2 109.47 5.0 LFH FE1 S1 C1 109.47 5.0 +LFH FE1 S2 FE2 109.47 5.0 LFH FE1 S2 C2 109.47 5.0 LFH FE1 C3 O3 180.00 5.0 LFH FE1 C4 N4 180.00 5.0 -LFH FE1 C5 O5 180.00 5.0 +LFH FE1 C5 FE2 120.00 5.0 +LFH FE1 C5 O5 120.00 5.0 LFH FE2 S1 C1 109.47 5.0 LFH FE2 S2 C2 109.47 5.0 -LFH FE2 C5 O5 180.00 5.0 +LFH FE2 C5 O5 120.00 5.0 LFH FE2 C6 N6 180.00 5.0 LFH FE2 C7 O7 180.00 5.0 LFH S2 C2 N1 109.827 1.58 @@ -139,31 +141,31 @@ LFH S1 C1 H12 109.084 1.50 LFH N1 C1 H11 109.540 1.50 LFH N1 C1 H12 109.540 1.50 LFH H11 C1 H12 109.363 2.15 -LFH S1 FE1 S2 83.095 7.866 -LFH S1 FE1 C3 170.939 5.127 -LFH S1 FE1 C4 91.957 4.378 -LFH S1 FE1 C5 91.957 4.378 -LFH S2 FE1 C3 91.957 4.378 -LFH S2 FE1 C4 170.939 5.127 -LFH S2 FE1 C5 91.957 4.378 -LFH C3 FE1 C4 92.711 2.214 -LFH C3 FE1 C5 92.711 2.214 -LFH C4 FE1 C5 92.711 2.214 -LFH S1 FE2 S2 83.095 7.866 -LFH S1 FE2 C5 91.957 4.378 -LFH S1 FE2 C6 170.939 5.127 -LFH S1 FE2 S 83.095 7.866 -LFH S1 FE2 C7 91.957 4.378 -LFH S2 FE2 C5 91.957 4.378 -LFH S2 FE2 C6 91.957 4.378 -LFH S2 FE2 S 83.095 7.866 -LFH S2 FE2 C7 170.939 5.127 -LFH C5 FE2 C6 92.711 2.214 -LFH C5 FE2 S 170.939 5.127 -LFH C5 FE2 C7 92.711 2.214 -LFH C6 FE2 S 91.957 4.378 -LFH C6 FE2 C7 92.711 2.214 -LFH S FE2 C7 91.957 4.378 +LFH S1 FE1 S2 90.0 5.0 +LFH S1 FE1 C3 180.0 5.0 +LFH S1 FE1 C4 90.0 5.0 +LFH S1 FE1 C5 90.0 5.0 +LFH S2 FE1 C3 90.0 5.0 +LFH S2 FE1 C4 180.0 5.0 +LFH S2 FE1 C5 90.0 5.0 +LFH C3 FE1 C4 90.0 5.0 +LFH C3 FE1 C5 90.0 5.0 +LFH C4 FE1 C5 90.0 5.0 +LFH S1 FE2 S2 83.1 7.87 +LFH S1 FE2 C5 91.96 4.38 +LFH S1 FE2 C6 170.94 5.13 +LFH S1 FE2 C7 91.96 4.38 +LFH S1 FE2 S 83.1 7.87 +LFH S2 FE2 C5 91.96 4.38 +LFH S2 FE2 C6 91.96 4.38 +LFH S2 FE2 C7 170.94 5.13 +LFH S2 FE2 S 83.1 7.87 +LFH C5 FE2 C6 92.71 2.21 +LFH C5 FE2 C7 92.71 2.21 +LFH C5 FE2 S 170.94 5.13 +LFH C6 FE2 C7 92.71 2.21 +LFH C6 FE2 S 91.96 4.38 +LFH C7 FE2 S 91.96 4.38 loop_ _chem_comp_tor.comp_id @@ -175,8 +177,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LFH sp3_sp3_2 S2 C2 N1 C1 -60.000 10.0 3 -LFH sp3_sp3_7 S1 C1 N1 C2 180.000 10.0 3 +LFH sp3_sp3_1 S2 C2 N1 C1 -60.000 10.0 3 +LFH sp3_sp3_2 S1 C1 N1 C2 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -193,14 +195,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LFH acedrg 290 "dictionary generator" -LFH acedrg_database 12 "data source" -LFH rdkit 2019.09.1 "Chemoinformatics tool" -LFH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LFH servalcat 0.4.62 'optimization tool' +LFH acedrg 311 'dictionary generator' +LFH 'acedrg_database' 12 'data source' +LFH rdkit 2019.09.1 'Chemoinformatics tool' +LFH servalcat 0.4.93 'optimization tool' +LFH metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LHW.cif b/l/LHW.cif index 772c03e6b0..8a4e8d6dee 100644 --- a/l/LHW.cif +++ b/l/LHW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level LHW LHW "MO(10)-O(35) Cluster" NON-POLYMER 51 35 . data_comp_LHW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,67 +20,67 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LHW MO1 MO1 MO MO 10.00 46.537 -38.014 -59.124 -LHW MOA MOA MO MO 11.00 48.592 -33.464 -59.863 -LHW MO2 MO2 MO MO 10.00 45.077 -36.787 -61.038 -LHW MO3 MO3 MO MO 10.00 44.690 -33.485 -61.007 -LHW MO4 MO4 MO MO 9.00 46.065 -35.062 -58.792 -LHW MO5 MO5 MO MO 10.00 45.818 -32.035 -59.082 -LHW MO6 MO6 MO MO 10.00 47.659 -33.529 -56.800 -LHW MO7 MO7 MO MO 10.00 48.025 -36.184 -56.838 -LHW MO8 MO8 MO MO 11.00 47.554 -34.814 -61.575 -LHW MO9 MO9 MO MO 11.00 48.878 -35.906 -59.890 -LHW O11 O11 O O -1 47.475 -39.432 -59.184 -LHW O12 O12 O O -1 45.334 -38.835 -58.245 -LHW O13 O13 O O -2 48.004 -37.348 -59.667 -LHW O14 O14 O O -2 45.701 -36.575 -59.471 -LHW O21 O21 O O -1 43.552 -37.368 -60.557 -LHW O22 O22 O O -1 44.790 -37.296 -62.634 -LHW O23 O23 O O -2 46.388 -36.029 -61.810 -LHW O24 O24 O O -2 44.528 -35.177 -61.088 -LHW O25 O25 O O -2 45.932 -38.218 -60.701 -LHW O31 O31 O O -1 43.115 -33.380 -60.375 -LHW O32 O32 O O -2 45.189 -31.897 -60.657 -LHW O33 O33 O O -2 45.457 -33.643 -59.498 -LHW O34 O34 O O -1 44.220 -33.014 -62.571 -LHW O41 O41 O O -1 44.469 -35.025 -57.873 -LHW O51 O51 O O -1 46.314 -30.409 -59.045 -LHW O52 O52 O O -1 44.406 -31.718 -58.188 -LHW O53 O53 O O -2 47.412 -32.263 -59.625 -LHW O61 O61 O O -2 46.518 -32.578 -57.630 -LHW O62 O62 O O -1 46.774 -33.463 -55.350 -LHW O63 O63 O O -1 48.630 -32.339 -56.072 -LHW O64 O64 O O -2 48.747 -34.739 -56.306 -LHW O71 O71 O O -1 49.295 -37.088 -56.159 -LHW O72 O72 O O -1 47.239 -36.498 -55.364 -LHW O73 O73 O O -2 47.125 -37.370 -57.662 -LHW O74 O74 O O -2 46.946 -34.973 -57.344 -LHW O81 O81 O O -1 48.004 -34.736 -63.214 -LHW O82 O82 O O -2 46.134 -33.905 -61.799 -LHW O83 O83 O O -2 48.779 -35.993 -61.585 -LHW O91 O91 O O -2 49.890 -34.552 -59.718 -LHW O92 O92 O O -2 47.567 -34.822 -59.872 -LHW O93 O93 O O -1 50.413 -36.627 -60.030 -LHW O94 O94 O O -1 49.916 -32.400 -59.950 -LHW O1 O1 O O -2 48.449 -33.368 -61.554 -LHW O2 O2 O O -2 49.014 -36.194 -58.221 -LHW O3 O3 O O -2 48.597 -33.211 -58.182 -LHW H1 H1 H H 0 47.017 -40.082 -59.527 -LHW H2 H2 H H 0 44.588 -38.396 -58.269 -LHW H3 H3 H H 0 42.929 -37.036 -61.059 -LHW H4 H4 H H 0 44.276 -36.725 -63.032 -LHW H5 H5 H H 0 42.546 -33.732 -60.925 -LHW H6 H6 H H 0 43.815 -33.673 -62.962 -LHW H7 H7 H H 0 43.817 -35.181 -58.420 -LHW H8 H8 H H 0 45.660 -29.898 -59.291 -LHW H9 H9 H H 0 43.825 -31.319 -58.691 -LHW H10 H10 H H 0 45.948 -33.678 -55.500 -LHW H11 H11 H H 0 48.206 -31.584 -56.067 -LHW H12 H12 H H 0 49.091 -37.929 -56.176 -LHW H13 H13 H H 0 46.381 -36.488 -55.483 -LHW H14 H14 H H 0 47.315 -34.833 -63.731 -LHW H15 H15 H H 0 50.348 -37.427 -60.356 -LHW H16 H16 H H 0 49.680 -31.647 -60.308 +LHW MO1 MO1 MO MO 10.00 46.588 -37.686 -59.002 +LHW MO9 MO9 MO MO 11.00 48.699 -35.944 -59.757 +LHW MO2 MO2 MO MO 10.00 44.960 -36.479 -60.857 +LHW MO4 MO4 MO MO 9.00 46.062 -34.904 -58.777 +LHW MO8 MO8 MO MO 11.00 47.170 -34.770 -61.574 +LHW MO3 MO3 MO MO 10.00 44.656 -33.616 -61.276 +LHW MO5 MO5 MO MO 10.00 45.805 -32.275 -59.073 +LHW MOA MOA MO MO 11.00 48.411 -33.270 -59.687 +LHW MO6 MO6 MO MO 10.00 47.627 -33.625 -56.964 +LHW MO7 MO7 MO MO 10.00 48.222 -36.384 -57.026 +LHW O11 O11 O O -1 47.267 -39.248 -59.014 +LHW O12 O12 O O -1 45.416 -38.263 -57.910 +LHW O13 O13 O O -2 48.057 -37.516 -59.840 +LHW O14 O14 O O -2 45.507 -36.392 -59.248 +LHW O21 O21 O O -1 43.620 -37.200 -60.088 +LHW O22 O22 O O -1 44.689 -37.241 -62.356 +LHW O23 O23 O O -2 46.324 -36.224 -61.839 +LHW O24 O24 O O -2 44.072 -35.194 -61.536 +LHW O25 O25 O O -2 45.719 -37.945 -60.444 +LHW O31 O31 O O -1 43.151 -33.125 -60.649 +LHW O32 O32 O O -2 45.218 -32.127 -60.668 +LHW O33 O33 O O -2 45.039 -33.696 -59.625 +LHW O34 O34 O O -1 44.204 -32.918 -62.761 +LHW O41 O41 O O -1 44.848 -34.546 -57.451 +LHW O51 O51 O O -1 46.228 -30.635 -58.886 +LHW O52 O52 O O -1 44.408 -31.742 -58.258 +LHW O53 O53 O O -2 47.252 -32.053 -59.938 +LHW O61 O61 O O -2 46.756 -32.311 -57.646 +LHW O62 O62 O O -1 46.873 -33.712 -55.441 +LHW O63 O63 O O -1 48.718 -32.558 -56.206 +LHW O64 O64 O O -2 48.738 -34.839 -56.520 +LHW O71 O71 O O -1 49.545 -37.177 -56.310 +LHW O72 O72 O O -1 47.670 -36.628 -55.433 +LHW O73 O73 O O -2 47.297 -37.746 -57.457 +LHW O74 O74 O O -2 47.053 -35.189 -57.314 +LHW O81 O81 O O -1 47.694 -34.645 -63.190 +LHW O82 O82 O O -2 46.090 -33.610 -62.180 +LHW O83 O83 O O -2 48.481 -35.836 -61.437 +LHW O91 O91 O O -2 49.574 -34.493 -59.886 +LHW O92 O92 O O -2 47.530 -34.709 -59.905 +LHW O93 O93 O O -1 50.251 -36.630 -59.912 +LHW O94 O94 O O -1 49.700 -32.167 -59.822 +LHW O1 O1 O O -2 48.331 -33.547 -61.362 +LHW O2 O2 O O -2 49.399 -36.192 -58.232 +LHW O3 O3 O O -2 48.880 -33.263 -58.055 +LHW H1 H1 H H 0 46.714 -39.842 -59.316 +LHW H2 H2 H H 0 44.855 -38.792 -58.303 +LHW H3 H3 H H 0 42.862 -36.906 -60.387 +LHW H4 H4 H H 0 43.854 -37.432 -62.487 +LHW H5 H5 H H 0 42.483 -33.424 -61.114 +LHW H6 H6 H H 0 43.666 -33.442 -63.192 +LHW H7 H7 H H 0 44.082 -34.891 -57.660 +LHW H8 H8 H H 0 45.820 -30.122 -59.453 +LHW H9 H9 H H 0 43.872 -31.316 -58.788 +LHW H10 H10 H H 0 46.145 -33.242 -55.448 +LHW H11 H11 H H 0 48.338 -31.840 -55.903 +LHW H12 H12 H H 0 49.553 -38.013 -56.538 +LHW H13 H13 H H 0 46.806 -36.602 -55.373 +LHW H14 H14 H H 0 47.210 -35.102 -63.746 +LHW H15 H15 H H 0 50.327 -37.140 -60.609 +LHW H16 H16 H H 0 49.592 -31.640 -60.501 loop_ _chem_comp_acedrg.comp_id @@ -149,65 +148,65 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LHW O11 MO1 SING n 1.7 0.02 1.7 0.02 -LHW O12 MO1 SING n 1.7 0.02 1.7 0.02 -LHW O13 MO1 SING n 1.7 0.02 1.7 0.02 -LHW O13 MO9 SING n 1.7 0.02 1.7 0.02 -LHW O14 MO1 SING n 1.7 0.02 1.7 0.02 -LHW O14 MO2 SING n 1.7 0.02 1.7 0.02 -LHW O14 MO4 SING n 1.7 0.02 1.7 0.02 -LHW O21 MO2 SING n 1.7 0.02 1.7 0.02 -LHW O22 MO2 SING n 1.7 0.02 1.7 0.02 -LHW O23 MO2 SING n 1.7 0.02 1.7 0.02 -LHW O23 MO8 SING n 1.7 0.02 1.7 0.02 -LHW O24 MO2 SING n 1.7 0.02 1.7 0.02 -LHW O24 MO3 SING n 1.7 0.02 1.7 0.02 -LHW O25 MO1 SING n 1.7 0.02 1.7 0.02 -LHW O25 MO2 SING n 1.7 0.02 1.7 0.02 -LHW O31 MO3 SING n 1.7 0.02 1.7 0.02 -LHW O32 MO3 SING n 1.7 0.02 1.7 0.02 -LHW O32 MO5 SING n 1.7 0.02 1.7 0.02 -LHW O33 MO3 SING n 1.7 0.02 1.7 0.02 -LHW O33 MO4 SING n 1.7 0.02 1.7 0.02 -LHW O33 MO5 SING n 1.7 0.02 1.7 0.02 -LHW O34 MO3 SING n 1.7 0.02 1.7 0.02 -LHW O41 MO4 SING n 1.84 0.1 1.84 0.1 -LHW O51 MO5 SING n 1.7 0.02 1.7 0.02 -LHW O52 MO5 SING n 1.7 0.02 1.7 0.02 -LHW O53 MOA SING n 1.7 0.02 1.7 0.02 -LHW O53 MO5 SING n 1.7 0.02 1.7 0.02 -LHW O61 MO5 SING n 1.7 0.02 1.7 0.02 -LHW O61 MO6 SING n 1.7 0.02 1.7 0.02 -LHW O62 MO6 SING n 1.7 0.02 1.7 0.02 -LHW O63 MO6 SING n 1.7 0.02 1.7 0.02 -LHW O64 MO6 SING n 1.7 0.02 1.7 0.02 -LHW O64 MO7 SING n 1.7 0.02 1.7 0.02 -LHW O71 MO7 SING n 1.7 0.02 1.7 0.02 -LHW O72 MO7 SING n 1.7 0.02 1.7 0.02 -LHW O73 MO1 SING n 1.7 0.02 1.7 0.02 -LHW O73 MO7 SING n 1.7 0.02 1.7 0.02 -LHW O74 MO4 SING n 1.7 0.02 1.7 0.02 -LHW O74 MO6 SING n 1.7 0.02 1.7 0.02 -LHW O74 MO7 SING n 1.7 0.02 1.7 0.02 -LHW O81 MO8 SING n 1.7 0.02 1.7 0.02 -LHW O82 MO3 SING n 1.7 0.02 1.7 0.02 -LHW O82 MO8 SING n 1.7 0.02 1.7 0.02 -LHW O83 MO8 SING n 1.7 0.02 1.7 0.02 -LHW O83 MO9 SING n 1.7 0.02 1.7 0.02 -LHW O91 MOA SING n 1.7 0.02 1.7 0.02 -LHW O91 MO9 SING n 1.7 0.02 1.7 0.02 -LHW O92 MOA SING n 1.7 0.02 1.7 0.02 -LHW O92 MO4 SING n 1.84 0.1 1.84 0.1 -LHW O92 MO8 SING n 1.7 0.02 1.7 0.02 -LHW O92 MO9 SING n 1.7 0.02 1.7 0.02 -LHW O93 MO9 SING n 1.7 0.02 1.7 0.02 -LHW O94 MOA SING n 1.7 0.02 1.7 0.02 -LHW MOA O1 SING n 1.7 0.02 1.7 0.02 -LHW MOA O3 SING n 1.7 0.02 1.7 0.02 -LHW MO6 O3 SING n 1.7 0.02 1.7 0.02 -LHW MO7 O2 SING n 1.7 0.02 1.7 0.02 -LHW MO8 O1 SING n 1.7 0.02 1.7 0.02 -LHW MO9 O2 SING n 1.7 0.02 1.7 0.02 +LHW O11 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O13 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O14 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O14 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O14 MO4 SINGLE n 1.66 0.03 1.66 0.03 +LHW O21 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O22 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O23 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O23 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O24 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O24 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O25 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LHW O31 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O32 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O32 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O33 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O33 MO4 SINGLE n 1.83 0.04 1.83 0.04 +LHW O33 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O34 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O41 MO4 SINGLE n 1.83 0.04 1.83 0.04 +LHW O51 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O52 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O53 MOA SINGLE n 1.7 0.02 1.7 0.02 +LHW O53 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O61 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LHW O61 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O62 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O63 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O64 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O64 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O71 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O72 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O73 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LHW O73 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O74 MO4 SINGLE n 1.83 0.04 1.83 0.04 +LHW O74 MO6 SINGLE n 1.7 0.02 1.7 0.02 +LHW O74 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LHW O81 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O82 MO3 SINGLE n 1.7 0.02 1.7 0.02 +LHW O82 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O83 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O83 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O91 MOA SINGLE n 1.7 0.02 1.7 0.02 +LHW O91 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O92 MOA SINGLE n 1.7 0.02 1.7 0.02 +LHW O92 MO4 SINGLE n 1.83 0.04 1.83 0.04 +LHW O92 MO8 SINGLE n 1.7 0.02 1.7 0.02 +LHW O92 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O93 MO9 SINGLE n 1.7 0.02 1.7 0.02 +LHW O94 MOA SINGLE n 1.7 0.02 1.7 0.02 +LHW MOA O1 SINGLE n 1.7 0.02 1.7 0.02 +LHW MOA O3 SINGLE n 1.7 0.02 1.7 0.02 +LHW MO6 O3 SINGLE n 1.7 0.02 1.7 0.02 +LHW MO7 O2 SINGLE n 1.7 0.02 1.7 0.02 +LHW MO8 O1 SINGLE n 1.7 0.02 1.7 0.02 +LHW MO9 O2 SINGLE n 1.7 0.02 1.7 0.02 LHW O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 LHW O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 LHW O21 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -232,181 +231,205 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LHW MO1 O11 H1 109.47 5.0 -LHW MO1 O12 H2 109.47 5.0 -LHW MO9 O93 H15 109.47 5.0 -LHW MO2 O21 H3 109.47 5.0 -LHW MO2 O22 H4 109.47 5.0 -LHW MO4 O41 H7 109.47 5.0 -LHW MO8 O81 H14 109.47 5.0 -LHW MO3 O31 H5 109.47 5.0 -LHW MO3 O34 H6 109.47 5.0 -LHW MO5 O51 H8 109.47 5.0 -LHW MO5 O52 H9 109.47 5.0 -LHW MOA O94 H16 109.47 5.0 -LHW MO6 O62 H10 109.47 5.0 -LHW MO6 O63 H11 109.47 5.0 -LHW MO7 O71 H12 109.47 5.0 -LHW MO7 O72 H13 109.47 5.0 -LHW O12 MO1 O14 89.152 11.011 -LHW O12 MO1 O25 89.152 11.011 -LHW O12 MO1 O11 89.152 11.011 -LHW O12 MO1 O13 159.711 8.487 -LHW O12 MO1 O73 89.152 11.011 -LHW O14 MO1 O25 89.152 11.011 -LHW O14 MO1 O11 159.773 8.636 -LHW O14 MO1 O13 89.152 11.011 -LHW O14 MO1 O73 89.152 11.011 -LHW O25 MO1 O11 89.152 11.011 -LHW O25 MO1 O13 89.152 11.011 -LHW O25 MO1 O73 159.773 8.636 -LHW O11 MO1 O13 89.152 11.011 -LHW O11 MO1 O73 89.152 11.011 -LHW O13 MO1 O73 89.152 11.011 -LHW O22 MO2 O23 89.16 11.007 -LHW O22 MO2 O24 89.16 11.007 -LHW O22 MO2 O14 159.773 8.625 -LHW O22 MO2 O21 89.16 11.007 -LHW O22 MO2 O25 89.16 11.007 -LHW O23 MO2 O24 89.16 11.007 -LHW O23 MO2 O14 89.16 11.007 -LHW O23 MO2 O21 159.773 8.625 -LHW O23 MO2 O25 89.16 11.007 -LHW O24 MO2 O14 89.16 11.007 -LHW O24 MO2 O21 89.16 11.007 -LHW O24 MO2 O25 159.773 8.625 -LHW O14 MO2 O21 89.16 11.007 -LHW O14 MO2 O25 89.16 11.007 -LHW O21 MO2 O25 89.16 11.007 -LHW O24 MO3 O34 89.152 11.049 -LHW O24 MO3 O82 89.152 11.049 -LHW O24 MO3 O31 89.152 11.049 -LHW O24 MO3 O32 159.674 8.609 -LHW O24 MO3 O33 89.152 11.049 -LHW O34 MO3 O82 89.152 11.049 -LHW O34 MO3 O31 89.152 11.049 -LHW O34 MO3 O32 89.152 11.049 -LHW O34 MO3 O33 159.674 8.609 -LHW O82 MO3 O31 159.674 8.609 -LHW O82 MO3 O32 89.152 11.049 -LHW O82 MO3 O33 89.152 11.049 -LHW O31 MO3 O32 89.152 11.049 -LHW O31 MO3 O33 89.152 11.049 -LHW O32 MO3 O33 89.152 11.049 -LHW O14 MO4 O33 119.393 9.544 -LHW O14 MO4 O41 90.622 9.408 -LHW O14 MO4 O74 119.393 9.544 -LHW O14 MO4 O92 90.622 9.408 -LHW O33 MO4 O41 90.622 9.408 -LHW O33 MO4 O74 119.393 9.544 -LHW O33 MO4 O92 90.622 9.408 -LHW O41 MO4 O74 90.622 9.408 -LHW O41 MO4 O92 159.6 10.119 -LHW O74 MO4 O92 90.622 9.408 -LHW O32 MO5 O33 89.158 11.002 -LHW O32 MO5 O53 89.158 11.002 -LHW O32 MO5 O61 159.784 8.623 -LHW O32 MO5 O52 89.158 11.002 -LHW O32 MO5 O51 89.158 11.002 -LHW O33 MO5 O53 89.158 11.002 -LHW O33 MO5 O61 89.158 11.002 -LHW O33 MO5 O52 89.158 11.002 -LHW O33 MO5 O51 159.721 8.472 -LHW O53 MO5 O61 89.158 11.002 -LHW O53 MO5 O52 159.721 8.472 -LHW O53 MO5 O51 89.158 11.002 -LHW O61 MO5 O52 89.158 11.002 -LHW O61 MO5 O51 89.158 11.002 -LHW O52 MO5 O51 89.158 11.002 -LHW O61 MO6 O74 89.155 11.013 -LHW O61 MO6 O3 89.155 11.013 -LHW O61 MO6 O62 89.155 11.013 -LHW O61 MO6 O63 89.155 11.013 -LHW O61 MO6 O64 159.77 8.647 -LHW O74 MO6 O3 89.155 11.013 -LHW O74 MO6 O62 89.155 11.013 -LHW O74 MO6 O63 159.77 8.647 -LHW O74 MO6 O64 89.155 11.013 -LHW O3 MO6 O62 159.77 8.647 -LHW O3 MO6 O63 89.155 11.013 -LHW O3 MO6 O64 89.155 11.013 -LHW O62 MO6 O63 89.155 11.013 -LHW O62 MO6 O64 89.155 11.013 -LHW O63 MO6 O64 89.155 11.013 -LHW O71 MO7 O73 89.159 10.995 -LHW O71 MO7 O2 89.159 10.995 -LHW O71 MO7 O74 159.837 8.701 -LHW O71 MO7 O72 89.159 10.995 -LHW O71 MO7 O64 89.159 10.995 -LHW O73 MO7 O2 89.159 10.995 -LHW O73 MO7 O74 89.159 10.995 -LHW O73 MO7 O72 89.159 10.995 -LHW O73 MO7 O64 159.772 8.545 -LHW O2 MO7 O74 89.159 10.995 -LHW O2 MO7 O72 159.837 8.701 -LHW O2 MO7 O64 89.159 10.995 -LHW O74 MO7 O72 89.159 10.995 -LHW O74 MO7 O64 89.159 10.995 -LHW O72 MO7 O64 89.159 10.995 -LHW O23 MO8 O83 89.159 11.009 -LHW O23 MO8 O82 89.159 11.009 -LHW O23 MO8 O81 89.159 11.009 -LHW O23 MO8 O1 159.772 8.623 -LHW O23 MO8 O92 89.159 11.009 -LHW O83 MO8 O82 159.772 8.623 -LHW O83 MO8 O81 89.159 11.009 -LHW O83 MO8 O1 89.159 11.009 -LHW O83 MO8 O92 89.159 11.009 -LHW O82 MO8 O81 89.159 11.009 -LHW O82 MO8 O1 89.159 11.009 -LHW O82 MO8 O92 89.159 11.009 -LHW O81 MO8 O1 89.159 11.009 -LHW O81 MO8 O92 159.772 8.623 -LHW O1 MO8 O92 89.159 11.009 -LHW O83 MO9 O13 89.156 11.006 -LHW O83 MO9 O93 89.156 11.006 -LHW O83 MO9 O2 159.778 8.6 -LHW O83 MO9 O91 89.156 11.006 -LHW O83 MO9 O92 89.156 11.006 -LHW O13 MO9 O93 89.156 11.006 -LHW O13 MO9 O2 89.156 11.006 -LHW O13 MO9 O91 159.778 8.6 -LHW O13 MO9 O92 89.156 11.006 -LHW O93 MO9 O2 89.156 11.006 -LHW O93 MO9 O91 89.156 11.006 -LHW O93 MO9 O92 159.778 8.6 -LHW O2 MO9 O91 89.156 11.006 -LHW O2 MO9 O92 89.156 11.006 -LHW O91 MO9 O92 89.156 11.006 -LHW O53 MOA O1 89.159 10.998 -LHW O53 MOA O91 159.731 8.455 -LHW O53 MOA O92 89.159 10.998 -LHW O53 MOA O3 89.159 10.998 -LHW O53 MOA O94 89.159 10.998 -LHW O1 MOA O91 89.159 10.998 -LHW O1 MOA O92 89.159 10.998 -LHW O1 MOA O3 159.731 8.455 -LHW O1 MOA O94 89.159 10.998 -LHW O91 MOA O92 89.159 10.998 -LHW O91 MOA O3 89.159 10.998 -LHW O91 MOA O94 89.159 10.998 -LHW O92 MOA O3 89.159 10.998 -LHW O92 MOA O94 159.79 8.599 -LHW O3 MOA O94 89.159 10.998 +LHW MO1 O11 H1 109.47 5.0 +LHW MO1 O12 H2 109.47 5.0 +LHW MO1 O13 MO9 109.47 5.0 +LHW MO1 O14 MO2 109.47 5.0 +LHW MO1 O14 MO4 109.47 5.0 +LHW MO1 O25 MO2 109.47 5.0 +LHW MO1 O73 MO7 109.47 5.0 +LHW MO9 O83 MO8 109.47 5.0 +LHW MO9 O91 MOA 109.47 5.0 +LHW MO9 O92 MOA 109.47 5.0 +LHW MO9 O92 MO4 109.47 5.0 +LHW MO9 O92 MO8 109.47 5.0 +LHW MO9 O93 H15 109.47 5.0 +LHW MO9 O2 MO7 109.47 5.0 +LHW MO2 O14 MO4 109.47 5.0 +LHW MO2 O21 H3 109.47 5.0 +LHW MO2 O22 H4 109.47 5.0 +LHW MO2 O23 MO8 109.47 5.0 +LHW MO2 O24 MO3 109.47 5.0 +LHW MO4 O33 MO3 109.47 5.0 +LHW MO4 O33 MO5 109.47 5.0 +LHW MO4 O41 H7 109.47 5.0 +LHW MO4 O74 MO6 109.47 5.0 +LHW MO4 O74 MO7 109.47 5.0 +LHW MO4 O92 MOA 109.47 5.0 +LHW MO4 O92 MO8 109.47 5.0 +LHW MO8 O81 H14 109.47 5.0 +LHW MO8 O82 MO3 109.47 5.0 +LHW MO8 O92 MOA 109.47 5.0 +LHW MO8 O1 MOA 109.47 5.0 +LHW MO3 O31 H5 109.47 5.0 +LHW MO3 O32 MO5 109.47 5.0 +LHW MO3 O33 MO5 109.47 5.0 +LHW MO3 O34 H6 109.47 5.0 +LHW MO5 O51 H8 109.47 5.0 +LHW MO5 O52 H9 109.47 5.0 +LHW MO5 O53 MOA 109.47 5.0 +LHW MO5 O61 MO6 109.47 5.0 +LHW MOA O94 H16 109.47 5.0 +LHW MOA O3 MO6 109.47 5.0 +LHW MO6 O62 H10 109.47 5.0 +LHW MO6 O63 H11 109.47 5.0 +LHW MO6 O64 MO7 109.47 5.0 +LHW MO6 O74 MO7 109.47 5.0 +LHW MO7 O71 H12 109.47 5.0 +LHW MO7 O72 H13 109.47 5.0 +LHW O12 MO1 O14 89.15 11.04 +LHW O12 MO1 O25 89.15 11.04 +LHW O12 MO1 O11 89.15 11.04 +LHW O12 MO1 O13 159.72 8.66 +LHW O12 MO1 O73 89.15 11.04 +LHW O14 MO1 O25 89.15 11.04 +LHW O14 MO1 O11 159.72 8.66 +LHW O14 MO1 O13 89.15 11.04 +LHW O14 MO1 O73 89.15 11.04 +LHW O25 MO1 O11 89.15 11.04 +LHW O25 MO1 O13 89.15 11.04 +LHW O25 MO1 O73 159.72 8.66 +LHW O11 MO1 O13 89.15 11.04 +LHW O11 MO1 O73 89.15 11.04 +LHW O13 MO1 O73 89.15 11.04 +LHW O22 MO2 O23 89.15 11.01 +LHW O22 MO2 O24 89.15 11.01 +LHW O22 MO2 O14 159.78 8.63 +LHW O22 MO2 O21 89.15 11.01 +LHW O22 MO2 O25 89.15 11.01 +LHW O23 MO2 O24 89.15 11.01 +LHW O23 MO2 O14 89.15 11.01 +LHW O23 MO2 O21 159.78 8.63 +LHW O23 MO2 O25 89.15 11.01 +LHW O24 MO2 O14 89.15 11.01 +LHW O24 MO2 O21 89.15 11.01 +LHW O24 MO2 O25 159.72 8.48 +LHW O14 MO2 O21 89.15 11.01 +LHW O14 MO2 O25 89.15 11.01 +LHW O21 MO2 O25 89.15 11.01 +LHW O24 MO3 O34 89.15 11.03 +LHW O24 MO3 O82 89.15 11.03 +LHW O24 MO3 O31 89.15 11.03 +LHW O24 MO3 O32 159.64 8.45 +LHW O24 MO3 O33 89.15 11.03 +LHW O34 MO3 O82 89.15 11.03 +LHW O34 MO3 O31 89.15 11.03 +LHW O34 MO3 O32 89.15 11.03 +LHW O34 MO3 O33 159.64 8.45 +LHW O82 MO3 O31 159.64 8.45 +LHW O82 MO3 O32 89.15 11.03 +LHW O82 MO3 O33 89.15 11.03 +LHW O31 MO3 O32 89.15 11.03 +LHW O31 MO3 O33 89.15 11.03 +LHW O32 MO3 O33 89.15 11.03 +LHW O14 MO4 O33 101.55 2.5 +LHW O14 MO4 O41 101.55 2.5 +LHW O14 MO4 O74 101.55 2.5 +LHW O14 MO4 O92 101.55 2.5 +LHW O33 MO4 O41 87.62 5.08 +LHW O33 MO4 O74 155.58 3.28 +LHW O33 MO4 O92 87.62 5.08 +LHW O41 MO4 O74 87.62 5.08 +LHW O41 MO4 O92 155.58 3.28 +LHW O74 MO4 O92 87.62 5.08 +LHW O32 MO5 O33 89.16 11.0 +LHW O32 MO5 O53 89.16 11.0 +LHW O32 MO5 O61 159.78 8.58 +LHW O32 MO5 O52 89.16 11.0 +LHW O32 MO5 O51 89.16 11.0 +LHW O33 MO5 O53 89.16 11.0 +LHW O33 MO5 O61 89.16 11.0 +LHW O33 MO5 O52 89.16 11.0 +LHW O33 MO5 O51 159.72 8.44 +LHW O53 MO5 O61 89.16 11.0 +LHW O53 MO5 O52 159.72 8.44 +LHW O53 MO5 O51 89.16 11.0 +LHW O61 MO5 O52 89.16 11.0 +LHW O61 MO5 O51 89.16 11.0 +LHW O52 MO5 O51 89.16 11.0 +LHW O61 MO6 O74 89.16 11.0 +LHW O61 MO6 O3 89.16 11.0 +LHW O61 MO6 O62 89.16 11.0 +LHW O61 MO6 O63 89.16 11.0 +LHW O61 MO6 O64 159.83 8.75 +LHW O74 MO6 O3 89.16 11.0 +LHW O74 MO6 O62 89.16 11.0 +LHW O74 MO6 O63 159.83 8.75 +LHW O74 MO6 O64 89.16 11.0 +LHW O3 MO6 O62 159.83 8.75 +LHW O3 MO6 O63 89.16 11.0 +LHW O3 MO6 O64 89.16 11.0 +LHW O62 MO6 O63 89.16 11.0 +LHW O62 MO6 O64 89.16 11.0 +LHW O63 MO6 O64 89.16 11.0 +LHW O71 MO7 O73 89.15 11.03 +LHW O71 MO7 O2 89.15 11.03 +LHW O71 MO7 O74 159.73 8.68 +LHW O71 MO7 O72 89.15 11.03 +LHW O71 MO7 O64 89.15 11.03 +LHW O73 MO7 O2 89.15 11.03 +LHW O73 MO7 O74 89.15 11.03 +LHW O73 MO7 O72 89.15 11.03 +LHW O73 MO7 O64 159.73 8.68 +LHW O2 MO7 O74 89.15 11.03 +LHW O2 MO7 O72 159.67 8.52 +LHW O2 MO7 O64 89.15 11.03 +LHW O74 MO7 O72 89.15 11.03 +LHW O74 MO7 O64 89.15 11.03 +LHW O72 MO7 O64 89.15 11.03 +LHW O23 MO8 O83 89.15 11.0 +LHW O23 MO8 O82 89.15 11.0 +LHW O23 MO8 O81 89.15 11.0 +LHW O23 MO8 O1 159.72 8.43 +LHW O23 MO8 O92 89.15 11.0 +LHW O83 MO8 O82 159.77 8.57 +LHW O83 MO8 O81 89.15 11.0 +LHW O83 MO8 O1 89.15 11.0 +LHW O83 MO8 O92 89.15 11.0 +LHW O82 MO8 O81 89.15 11.0 +LHW O82 MO8 O1 89.15 11.0 +LHW O82 MO8 O92 89.15 11.0 +LHW O81 MO8 O1 89.15 11.0 +LHW O81 MO8 O92 159.77 8.57 +LHW O1 MO8 O92 89.15 11.0 +LHW O83 MO9 O13 89.15 11.03 +LHW O83 MO9 O93 89.15 11.03 +LHW O83 MO9 O2 159.7 8.57 +LHW O83 MO9 O91 89.15 11.03 +LHW O83 MO9 O92 89.15 11.03 +LHW O13 MO9 O93 89.15 11.03 +LHW O13 MO9 O2 89.15 11.03 +LHW O13 MO9 O91 159.64 8.43 +LHW O13 MO9 O92 89.15 11.03 +LHW O93 MO9 O2 89.15 11.03 +LHW O93 MO9 O91 89.15 11.03 +LHW O93 MO9 O92 159.7 8.57 +LHW O2 MO9 O91 89.15 11.03 +LHW O2 MO9 O92 89.15 11.03 +LHW O91 MO9 O92 89.15 11.03 +LHW O53 MOA O1 89.16 11.0 +LHW O53 MOA O91 159.81 8.71 +LHW O53 MOA O92 89.16 11.0 +LHW O53 MOA O3 89.16 11.0 +LHW O53 MOA O94 89.16 11.0 +LHW O1 MOA O91 89.16 11.0 +LHW O1 MOA O92 89.16 11.0 +LHW O1 MOA O3 159.75 8.55 +LHW O1 MOA O94 89.16 11.0 +LHW O91 MOA O92 89.16 11.0 +LHW O91 MOA O3 89.16 11.0 +LHW O91 MOA O94 89.16 11.0 +LHW O92 MOA O3 89.16 11.0 +LHW O92 MOA O94 159.75 8.55 +LHW O3 MOA O94 89.16 11.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LHW acedrg 290 "dictionary generator" -LHW acedrg_database 12 "data source" -LHW rdkit 2019.09.1 "Chemoinformatics tool" -LHW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LHW servalcat 0.4.62 'optimization tool' +LHW acedrg 311 'dictionary generator' +LHW 'acedrg_database' 12 'data source' +LHW rdkit 2019.09.1 'Chemoinformatics tool' +LHW servalcat 0.4.93 'optimization tool' +LHW metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LJB.cif b/l/LJB.cif index a46ac3ef76..c93b96f0cf 100644 --- a/l/LJB.cif +++ b/l/LJB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level LJB LJB "MO(8)-O(26) Cluster" NON-POLYMER 41 26 . data_comp_LJB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LJB MO1 MO1 MO MO 10.00 -10.262 -42.788 -18.678 -LJB MO2 MO2 MO MO 9.00 -9.555 -45.205 -18.138 -LJB MO3 MO3 MO MO 8.00 -7.448 -45.719 -15.759 -LJB MO4 MO4 MO MO 9.00 -9.582 -43.396 -15.552 -LJB MO5 MO5 MO MO 10.00 -7.047 -43.932 -14.505 -LJB MO6 MO6 MO MO 10.00 -7.757 -41.282 -15.026 -LJB MO7 MO7 MO MO 10.00 -9.243 -40.780 -17.171 -LJB MO8 MO8 MO MO 7.00 -7.577 -43.242 -17.344 -LJB O11 O11 O O -1 -11.866 -43.045 -19.183 -LJB O12 O12 O O -1 -9.956 -42.021 -20.165 -LJB O13 O13 O O -2 -10.396 -43.916 -17.412 -LJB O14 O14 O O -2 -8.812 -42.196 -18.012 -LJB O21 O21 O O -1 -8.602 -46.116 -19.213 -LJB O22 O22 O O -1 -10.872 -45.907 -18.955 -LJB O23 O23 O O -1 -9.916 -46.426 -17.009 -LJB O24 O24 O O -2 -8.130 -44.896 -17.262 -LJB O25 O25 O O -2 -9.456 -44.090 -19.418 -LJB O31 O31 O O -1 -6.925 -47.062 -16.886 -LJB O32 O32 O O -1 -7.361 -47.029 -14.479 -LJB O33 O33 O O -2 -6.044 -44.893 -15.502 -LJB O34 O34 O O -2 -8.536 -44.757 -14.677 -LJB O41 O41 O O -1 -11.196 -44.423 -14.456 -LJB O51 O51 O O -1 -6.820 -44.572 -12.942 -LJB O52 O52 O O -1 -5.399 -43.530 -14.351 -LJB O53 O53 O O -2 -7.233 -42.747 -15.711 -LJB O61 O61 O O -1 -8.508 -40.112 -14.044 -LJB O62 O62 O O -1 -6.195 -40.648 -14.787 -LJB O63 O63 O O -2 -7.685 -42.500 -13.838 -LJB O64 O64 O O -2 -7.685 -40.516 -16.543 -LJB O71 O71 O O -1 -10.010 -39.383 -16.573 -LJB O72 O72 O O -1 -8.774 -39.808 -18.485 -LJB O73 O73 O O -2 -10.700 -41.414 -17.777 -LJB O74 O74 O O -2 -9.319 -41.535 -15.649 -LJB O81 O81 O O -1 -6.124 -43.146 -18.314 -LJB H1 H1 H H 0 -12.404 -43.024 -18.504 -LJB H2 H2 H H 0 -10.473 -41.333 -20.255 -LJB H3 H3 H H 0 -8.646 -46.960 -19.024 -LJB H4 H4 H H 0 -11.623 -45.675 -18.592 -LJB H5 H5 H H 0 -10.570 -46.179 -16.497 -LJB H6 H6 H H 0 -7.514 -47.697 -16.871 -LJB H7 H7 H H 0 -8.158 -47.198 -14.184 -LJB H8 H8 H H 0 -11.961 -44.212 -14.802 -LJB H9 H9 H H 0 -7.542 -44.511 -12.466 -LJB H10 H10 H H 0 -5.265 -42.928 -13.742 -LJB H11 H11 H H 0 -9.017 -40.488 -13.452 -LJB H12 H12 H H 0 -6.206 -39.783 -14.743 -LJB H13 H13 H H 0 -10.729 -39.592 -16.138 -LJB H14 H14 H H 0 -9.468 -39.596 -18.958 -LJB H15 H15 H H 0 -6.326 -43.255 -19.149 +LJB MO1 MO1 MO MO 10.00 -10.259 -42.787 -18.732 +LJB MO2 MO2 MO MO 9.00 -9.492 -45.283 -18.133 +LJB MO4 MO4 MO MO 9.00 -9.707 -43.389 -15.832 +LJB MO7 MO7 MO MO 10.00 -9.411 -40.816 -17.220 +LJB MO8 MO8 MO MO 7.00 -7.615 -43.083 -17.491 +LJB MO3 MO3 MO MO 8.00 -7.591 -45.646 -16.120 +LJB MO5 MO5 MO MO 10.00 -7.082 -43.868 -14.638 +LJB MO6 MO6 MO MO 10.00 -7.426 -41.206 -15.058 +LJB O11 O11 O O -1 -11.871 -43.018 -19.226 +LJB O12 O12 O O -1 -9.957 -41.979 -20.198 +LJB O13 O13 O O -2 -10.223 -43.907 -17.451 +LJB O14 O14 O O -2 -8.813 -42.031 -18.254 +LJB O21 O21 O O -1 -8.755 -46.292 -19.288 +LJB O22 O22 O O -1 -10.857 -45.839 -18.985 +LJB O23 O23 O O -1 -9.974 -46.451 -16.992 +LJB O24 O24 O O -2 -7.915 -44.804 -17.710 +LJB O25 O25 O O -2 -9.494 -44.149 -19.395 +LJB O31 O31 O O -1 -7.001 -47.150 -16.995 +LJB O32 O32 O O -1 -7.885 -46.875 -14.786 +LJB O33 O33 O O -2 -6.202 -44.945 -15.636 +LJB O34 O34 O O -2 -8.586 -44.544 -15.092 +LJB O41 O41 O O -1 -11.150 -43.449 -14.843 +LJB O51 O51 O O -1 -6.963 -44.620 -13.116 +LJB O52 O52 O O -1 -5.386 -43.811 -14.484 +LJB O53 O53 O O -2 -7.812 -42.839 -15.786 +LJB O61 O61 O O -1 -7.675 -39.844 -13.862 +LJB O62 O62 O O -1 -5.801 -41.060 -15.366 +LJB O63 O63 O O -2 -7.442 -42.461 -13.743 +LJB O64 O64 O O -2 -8.089 -40.148 -16.398 +LJB O71 O71 O O -1 -10.387 -39.884 -16.183 +LJB O72 O72 O O -1 -9.257 -39.622 -18.421 +LJB O73 O73 O O -2 -10.847 -41.586 -17.689 +LJB O74 O74 O O -2 -9.186 -41.704 -15.791 +LJB O81 O81 O O -1 -5.994 -42.658 -17.997 +LJB H1 H1 H H 0 -12.339 -43.335 -18.571 +LJB H2 H2 H H 0 -10.496 -41.308 -20.293 +LJB H3 H3 H H 0 -8.779 -47.120 -19.034 +LJB H4 H4 H H 0 -11.591 -45.613 -18.586 +LJB H5 H5 H H 0 -10.585 -46.126 -16.471 +LJB H6 H6 H H 0 -7.621 -47.753 -17.041 +LJB H7 H7 H H 0 -8.734 -46.958 -14.639 +LJB H8 H8 H H 0 -11.848 -43.484 -15.353 +LJB H9 H9 H H 0 -7.754 -44.711 -12.775 +LJB H10 H10 H H 0 -5.134 -43.223 -13.899 +LJB H11 H11 H H 0 -8.521 -39.750 -13.704 +LJB H12 H12 H H 0 -5.686 -40.690 -16.140 +LJB H13 H13 H H 0 -10.925 -39.374 -16.632 +LJB H14 H14 H H 0 -10.014 -39.500 -18.822 +LJB H15 H15 H H 0 -6.034 -42.056 -18.618 loop_ _chem_comp_acedrg.comp_id @@ -127,50 +126,50 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LJB O11 MO1 SING n 1.7 0.02 1.7 0.02 -LJB O12 MO1 SING n 1.7 0.02 1.7 0.02 -LJB O13 MO1 SING n 1.7 0.02 1.7 0.02 -LJB O13 MO2 SING n 1.7 0.02 1.7 0.02 -LJB O13 MO4 SING n 2.2 0.2 2.2 0.2 -LJB O14 MO1 SING n 1.7 0.02 1.7 0.02 -LJB O14 MO7 SING n 1.7 0.02 1.7 0.02 -LJB O14 MO8 SING n 1.75 0.03 1.75 0.03 -LJB O21 MO2 SING n 1.7 0.02 1.7 0.02 -LJB O22 MO2 SING n 1.7 0.02 1.7 0.02 -LJB O23 MO2 SING n 1.7 0.02 1.7 0.02 -LJB O24 MO2 SING n 1.7 0.02 1.7 0.02 -LJB O24 MO3 SING n 1.83 0.04 1.83 0.04 -LJB O24 MO8 SING n 1.75 0.03 1.75 0.03 -LJB O25 MO1 SING n 1.7 0.02 1.7 0.02 -LJB O25 MO2 SING n 1.7 0.02 1.7 0.02 -LJB O31 MO3 SING n 1.83 0.04 1.83 0.04 -LJB O32 MO3 SING n 1.83 0.04 1.83 0.04 -LJB O33 MO3 SING n 1.66 0.03 1.66 0.03 -LJB O33 MO5 SING n 1.7 0.02 1.7 0.02 -LJB O34 MO3 SING n 1.83 0.04 1.83 0.04 -LJB O34 MO4 SING n 2.2 0.2 2.2 0.2 -LJB O34 MO5 SING n 1.7 0.02 1.7 0.02 -LJB O41 MO4 SING n 2.2 0.2 2.2 0.2 -LJB O51 MO5 SING n 1.7 0.02 1.7 0.02 -LJB O52 MO5 SING n 1.7 0.02 1.7 0.02 -LJB O53 MO4 SING n 2.2 0.2 2.2 0.2 -LJB O53 MO5 SING n 1.7 0.02 1.7 0.02 -LJB O53 MO6 SING n 1.7 0.02 1.7 0.02 -LJB O53 MO8 SING n 1.75 0.03 1.75 0.03 -LJB O61 MO6 SING n 1.7 0.02 1.7 0.02 -LJB O62 MO6 SING n 1.7 0.02 1.7 0.02 -LJB O63 MO5 SING n 1.7 0.02 1.7 0.02 -LJB O63 MO6 SING n 1.7 0.02 1.7 0.02 -LJB O64 MO6 SING n 1.7 0.02 1.7 0.02 -LJB O64 MO7 SING n 1.7 0.02 1.7 0.02 -LJB O71 MO7 SING n 1.7 0.02 1.7 0.02 -LJB O72 MO7 SING n 1.7 0.02 1.7 0.02 -LJB O73 MO1 SING n 1.7 0.02 1.7 0.02 -LJB O73 MO7 SING n 1.7 0.02 1.7 0.02 -LJB O74 MO4 SING n 2.2 0.2 2.2 0.2 -LJB O74 MO6 SING n 1.7 0.02 1.7 0.02 -LJB O74 MO7 SING n 1.7 0.02 1.7 0.02 -LJB O81 MO8 SING n 1.75 0.03 1.75 0.03 +LJB O11 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O13 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O13 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O13 MO4 SINGLE n 1.75 0.03 1.75 0.03 +LJB O14 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O14 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O14 MO8 SINGLE n 1.75 0.03 1.75 0.03 +LJB O21 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O22 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O23 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O24 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O24 MO3 SINGLE n 1.83 0.04 1.83 0.04 +LJB O24 MO8 SINGLE n 1.75 0.03 1.75 0.03 +LJB O25 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O25 MO2 SINGLE n 1.7 0.02 1.7 0.02 +LJB O31 MO3 SINGLE n 1.83 0.04 1.83 0.04 +LJB O32 MO3 SINGLE n 1.83 0.04 1.83 0.04 +LJB O33 MO3 SINGLE n 1.66 0.03 1.66 0.03 +LJB O33 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O34 MO3 SINGLE n 1.83 0.04 1.83 0.04 +LJB O34 MO4 SINGLE n 1.75 0.03 1.75 0.03 +LJB O34 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O41 MO4 SINGLE n 1.75 0.03 1.75 0.03 +LJB O51 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O52 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O53 MO4 SINGLE n 1.970 0.04 1.970 0.04 +LJB O53 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O53 MO6 SINGLE n 1.83 0.04 1.83 0.04 +LJB O53 MO8 SINGLE n 1.75 0.03 1.75 0.03 +LJB O61 MO6 SINGLE n 1.83 0.04 1.83 0.04 +LJB O62 MO6 SINGLE n 1.66 0.03 1.66 0.03 +LJB O63 MO5 SINGLE n 1.7 0.02 1.7 0.02 +LJB O63 MO6 SINGLE n 1.83 0.04 1.83 0.04 +LJB O64 MO6 SINGLE n 1.83 0.04 1.83 0.04 +LJB O64 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O71 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O72 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O73 MO1 SINGLE n 1.7 0.02 1.7 0.02 +LJB O73 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O74 MO4 SINGLE n 1.75 0.03 1.75 0.03 +LJB O74 MO6 SINGLE n 1.970 0.04 1.970 0.04 +LJB O74 MO7 SINGLE n 1.7 0.02 1.7 0.02 +LJB O81 MO8 SINGLE n 1.75 0.03 1.75 0.03 LJB O11 H1 SINGLE n 0.972 0.0180 0.866 0.0200 LJB O12 H2 SINGLE n 0.972 0.0180 0.866 0.0200 LJB O21 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -194,126 +193,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LJB MO1 O11 H1 109.47 5.0 -LJB MO1 O12 H2 109.47 5.0 -LJB MO2 O21 H3 109.47 5.0 -LJB MO2 O22 H4 109.47 5.0 -LJB MO2 O23 H5 109.47 5.0 -LJB MO4 O41 H8 109.47 5.0 -LJB MO7 O71 H13 109.47 5.0 -LJB MO7 O72 H14 109.47 5.0 -LJB MO8 O81 H15 109.47 5.0 -LJB MO3 O31 H6 109.47 5.0 -LJB MO3 O32 H7 109.47 5.0 -LJB MO5 O51 H9 109.47 5.0 -LJB MO5 O52 H10 109.47 5.0 -LJB MO6 O61 H11 109.47 5.0 -LJB MO6 O62 H12 109.47 5.0 -LJB O12 MO1 O11 89.156 11.004 -LJB O12 MO1 O73 89.156 11.004 -LJB O12 MO1 O13 159.809 8.666 -LJB O12 MO1 O14 89.156 11.004 -LJB O12 MO1 O25 89.156 11.004 -LJB O11 MO1 O73 89.156 11.004 -LJB O11 MO1 O13 89.156 11.004 -LJB O11 MO1 O14 159.745 8.513 -LJB O11 MO1 O25 89.156 11.004 -LJB O73 MO1 O13 89.156 11.004 -LJB O73 MO1 O14 89.156 11.004 -LJB O73 MO1 O25 159.745 8.513 -LJB O13 MO1 O14 89.156 11.004 -LJB O13 MO1 O25 89.156 11.004 -LJB O14 MO1 O25 89.156 11.004 -LJB O21 MO2 O22 89.157 10.993 -LJB O21 MO2 O13 159.799 8.619 -LJB O21 MO2 O24 89.157 10.993 -LJB O21 MO2 O25 89.157 10.993 -LJB O21 MO2 O23 89.157 10.993 -LJB O22 MO2 O13 89.157 10.993 -LJB O22 MO2 O24 159.738 8.471 -LJB O22 MO2 O25 89.157 10.993 -LJB O22 MO2 O23 89.157 10.993 -LJB O13 MO2 O24 89.157 10.993 -LJB O13 MO2 O25 89.157 10.993 -LJB O13 MO2 O23 89.157 10.993 -LJB O24 MO2 O25 89.157 10.993 -LJB O24 MO2 O23 89.157 10.993 -LJB O25 MO2 O23 159.738 8.471 -LJB O24 MO3 O32 155.582 3.277 -LJB O24 MO3 O34 87.624 5.078 -LJB O24 MO3 O31 87.624 5.078 -LJB O24 MO3 O33 101.548 2.503 -LJB O32 MO3 O34 87.624 5.078 -LJB O32 MO3 O31 87.624 5.078 -LJB O32 MO3 O33 101.548 2.503 -LJB O34 MO3 O31 155.582 3.277 -LJB O34 MO3 O33 101.548 2.503 -LJB O31 MO3 O33 101.548 2.503 -LJB O53 MO5 O34 89.152 11.006 -LJB O53 MO5 O51 159.749 8.556 -LJB O53 MO5 O33 89.152 11.006 -LJB O53 MO5 O52 89.152 11.006 -LJB O53 MO5 O63 89.152 11.006 -LJB O34 MO5 O51 89.152 11.006 -LJB O34 MO5 O33 89.152 11.006 -LJB O34 MO5 O52 159.818 8.72 -LJB O34 MO5 O63 89.152 11.006 -LJB O51 MO5 O33 89.152 11.006 -LJB O51 MO5 O52 89.152 11.006 -LJB O51 MO5 O63 89.152 11.006 -LJB O33 MO5 O52 89.152 11.006 -LJB O33 MO5 O63 159.818 8.72 -LJB O52 MO5 O63 89.152 11.006 -LJB O53 MO6 O74 89.16 11.004 -LJB O53 MO6 O62 89.16 11.004 -LJB O53 MO6 O64 89.16 11.004 -LJB O53 MO6 O61 159.764 8.568 -LJB O53 MO6 O63 89.16 11.004 -LJB O74 MO6 O62 159.764 8.568 -LJB O74 MO6 O64 89.16 11.004 -LJB O74 MO6 O61 89.16 11.004 -LJB O74 MO6 O63 89.16 11.004 -LJB O62 MO6 O64 89.16 11.004 -LJB O62 MO6 O61 89.16 11.004 -LJB O62 MO6 O63 89.16 11.004 -LJB O64 MO6 O61 89.16 11.004 -LJB O64 MO6 O63 159.764 8.568 -LJB O61 MO6 O63 89.16 11.004 -LJB O73 MO7 O14 89.159 10.996 -LJB O73 MO7 O74 89.159 10.996 -LJB O73 MO7 O71 89.159 10.996 -LJB O73 MO7 O64 159.779 8.556 -LJB O73 MO7 O72 89.159 10.996 -LJB O14 MO7 O74 89.159 10.996 -LJB O14 MO7 O71 159.721 8.417 -LJB O14 MO7 O64 89.159 10.996 -LJB O14 MO7 O72 89.159 10.996 -LJB O74 MO7 O71 89.159 10.996 -LJB O74 MO7 O64 89.159 10.996 -LJB O74 MO7 O72 159.721 8.417 -LJB O71 MO7 O64 89.159 10.996 -LJB O71 MO7 O72 89.159 10.996 -LJB O64 MO7 O72 89.159 10.996 -LJB O14 MO8 O24 109.391 4.192 -LJB O14 MO8 O53 109.391 4.192 -LJB O14 MO8 O81 109.391 4.192 -LJB O24 MO8 O53 109.391 4.192 -LJB O24 MO8 O81 109.391 4.192 -LJB O53 MO8 O81 109.391 4.192 +LJB MO1 O11 H1 109.47 5.0 +LJB MO1 O12 H2 109.47 5.0 +LJB MO1 O13 MO2 109.47 5.0 +LJB MO1 O13 MO4 109.47 5.0 +LJB MO1 O14 MO7 109.47 5.0 +LJB MO1 O14 MO8 109.47 5.0 +LJB MO1 O25 MO2 109.47 5.0 +LJB MO1 O73 MO7 109.47 5.0 +LJB MO2 O13 MO4 109.47 5.0 +LJB MO2 O21 H3 109.47 5.0 +LJB MO2 O22 H4 109.47 5.0 +LJB MO2 O23 H5 109.47 5.0 +LJB MO2 O24 MO3 109.47 5.0 +LJB MO2 O24 MO8 109.47 5.0 +LJB MO4 O34 MO3 109.47 5.0 +LJB MO4 O34 MO5 109.47 5.0 +LJB MO4 O41 H8 109.47 5.0 +LJB MO4 O53 MO5 109.47 5.0 +LJB MO4 O53 MO6 109.47 5.0 +LJB MO4 O53 MO8 109.47 5.0 +LJB MO4 O74 MO6 109.47 5.0 +LJB MO4 O74 MO7 109.47 5.0 +LJB MO7 O14 MO8 109.47 5.0 +LJB MO7 O64 MO6 109.47 5.0 +LJB MO7 O71 H13 109.47 5.0 +LJB MO7 O72 H14 109.47 5.0 +LJB MO7 O74 MO6 109.47 5.0 +LJB MO8 O24 MO3 109.47 5.0 +LJB MO8 O53 MO5 109.47 5.0 +LJB MO8 O53 MO6 109.47 5.0 +LJB MO8 O81 H15 109.47 5.0 +LJB MO3 O31 H6 109.47 5.0 +LJB MO3 O32 H7 109.47 5.0 +LJB MO3 O33 MO5 109.47 5.0 +LJB MO3 O34 MO5 109.47 5.0 +LJB MO5 O51 H9 109.47 5.0 +LJB MO5 O52 H10 109.47 5.0 +LJB MO5 O53 MO6 109.47 5.0 +LJB MO5 O63 MO6 109.47 5.0 +LJB MO6 O61 H11 109.47 5.0 +LJB MO6 O62 H12 109.47 5.0 +LJB O11 MO1 O12 89.16 11.0 +LJB O11 MO1 O13 89.16 11.0 +LJB O11 MO1 O14 159.82 8.64 +LJB O11 MO1 O25 89.16 11.0 +LJB O11 MO1 O73 89.16 11.0 +LJB O12 MO1 O13 159.76 8.5 +LJB O12 MO1 O14 89.16 11.0 +LJB O12 MO1 O25 89.16 11.0 +LJB O12 MO1 O73 89.16 11.0 +LJB O13 MO1 O14 89.16 11.0 +LJB O13 MO1 O25 89.16 11.0 +LJB O13 MO1 O73 89.16 11.0 +LJB O14 MO1 O25 89.16 11.0 +LJB O14 MO1 O73 89.16 11.0 +LJB O25 MO1 O73 159.82 8.64 +LJB O13 MO2 O21 159.69 8.49 +LJB O13 MO2 O22 89.15 11.02 +LJB O13 MO2 O23 89.15 11.02 +LJB O13 MO2 O24 89.15 11.02 +LJB O13 MO2 O25 89.15 11.02 +LJB O21 MO2 O22 89.15 11.02 +LJB O21 MO2 O23 89.15 11.02 +LJB O21 MO2 O24 89.15 11.02 +LJB O21 MO2 O25 89.15 11.02 +LJB O22 MO2 O23 89.15 11.02 +LJB O22 MO2 O24 159.75 8.64 +LJB O22 MO2 O25 89.15 11.02 +LJB O23 MO2 O24 89.15 11.02 +LJB O23 MO2 O25 159.75 8.64 +LJB O24 MO2 O25 89.15 11.02 +LJB O24 MO3 O31 87.62 5.08 +LJB O24 MO3 O32 155.58 3.28 +LJB O24 MO3 O33 101.55 2.5 +LJB O24 MO3 O34 87.62 5.08 +LJB O31 MO3 O32 87.62 5.08 +LJB O31 MO3 O33 101.55 2.5 +LJB O31 MO3 O34 155.58 3.28 +LJB O32 MO3 O33 101.55 2.5 +LJB O32 MO3 O34 87.62 5.08 +LJB O33 MO3 O34 101.55 2.5 +LJB O13 MO4 O34 109.39 4.19 +LJB O13 MO4 O41 109.39 4.19 +LJB O13 MO4 O74 109.39 4.19 +LJB O34 MO4 O41 109.39 4.19 +LJB O34 MO4 O74 109.39 4.19 +LJB O41 MO4 O74 109.39 4.19 +LJB O33 MO5 O34 89.14 11.07 +LJB O33 MO5 O51 89.14 11.07 +LJB O33 MO5 O52 89.14 11.07 +LJB O33 MO5 O53 89.14 11.07 +LJB O33 MO5 O63 159.63 8.6 +LJB O34 MO5 O51 89.14 11.07 +LJB O34 MO5 O52 159.63 8.6 +LJB O34 MO5 O53 89.14 11.07 +LJB O34 MO5 O63 89.14 11.07 +LJB O51 MO5 O52 89.14 11.07 +LJB O51 MO5 O53 159.63 8.6 +LJB O51 MO5 O63 89.14 11.07 +LJB O52 MO5 O53 89.14 11.07 +LJB O52 MO5 O63 89.14 11.07 +LJB O53 MO5 O63 89.14 11.07 +LJB O53 MO6 O61 155.58 3.28 +LJB O53 MO6 O62 101.55 2.5 +LJB O53 MO6 O63 87.62 5.08 +LJB O53 MO6 O64 87.62 5.08 +LJB O61 MO6 O62 101.55 2.5 +LJB O61 MO6 O63 87.62 5.08 +LJB O61 MO6 O64 87.62 5.08 +LJB O62 MO6 O63 101.55 2.5 +LJB O62 MO6 O64 101.55 2.5 +LJB O63 MO6 O64 155.58 3.28 +LJB O14 MO7 O64 89.16 11.0 +LJB O14 MO7 O71 159.77 8.58 +LJB O14 MO7 O72 89.16 11.0 +LJB O14 MO7 O73 89.16 11.0 +LJB O14 MO7 O74 89.16 11.0 +LJB O64 MO7 O71 89.16 11.0 +LJB O64 MO7 O72 89.16 11.0 +LJB O64 MO7 O73 159.77 8.58 +LJB O64 MO7 O74 89.16 11.0 +LJB O71 MO7 O72 89.16 11.0 +LJB O71 MO7 O73 89.16 11.0 +LJB O71 MO7 O74 89.16 11.0 +LJB O72 MO7 O73 89.16 11.0 +LJB O72 MO7 O74 159.77 8.58 +LJB O73 MO7 O74 89.16 11.0 +LJB O14 MO8 O24 109.39 4.19 +LJB O14 MO8 O53 109.39 4.19 +LJB O14 MO8 O81 109.39 4.19 +LJB O24 MO8 O53 109.39 4.19 +LJB O24 MO8 O81 109.39 4.19 +LJB O53 MO8 O81 109.39 4.19 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LJB acedrg 290 "dictionary generator" -LJB acedrg_database 12 "data source" -LJB rdkit 2019.09.1 "Chemoinformatics tool" -LJB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LJB servalcat 0.4.62 'optimization tool' +LJB acedrg 311 'dictionary generator' +LJB 'acedrg_database' 12 'data source' +LJB rdkit 2019.09.1 'Chemoinformatics tool' +LJB servalcat 0.4.93 'optimization tool' +LJB metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LN8.cif b/l/LN8.cif new file mode 100644 index 0000000000..022fc01a67 --- /dev/null +++ b/l/LN8.cif @@ -0,0 +1,228 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +LN8 LN8 Kiteplatin NON-POLYMER 24 10 . + +data_comp_LN8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +LN8 PT1 PT1 PT PT 2.00 -0.529 0.732 0.002 +LN8 C10 C10 C CH2 0 2.617 1.403 0.629 +LN8 C11 C11 C CH2 0 2.906 1.090 -0.852 +LN8 C12 C12 C CH1 0 2.004 0.013 -1.453 +LN8 C13 C13 C CH2 0 2.008 -1.286 -0.645 +LN8 C15 C15 C CH1 0 2.066 0.228 1.437 +LN8 N1 N1 N N32 1 0.614 0.505 -1.680 +LN8 C14 C14 C CH2 0 2.421 -1.129 0.832 +LN8 N2 N2 N N32 1 0.600 0.375 1.675 +LN8 CL2 CL2 CL CL -1 -1.361 2.907 0.082 +LN8 CL1 CL1 CL CL -1 -2.306 -0.773 -0.064 +LN8 H7 H7 H H 0 1.975 2.148 0.675 +LN8 H8 H8 H H 0 3.450 1.709 1.054 +LN8 H9 H9 H H 0 3.845 0.811 -0.947 +LN8 H10 H10 H H 0 2.794 1.916 -1.376 +LN8 H11 H11 H H 0 2.369 -0.204 -2.357 +LN8 H13 H13 H H 0 2.624 -1.920 -1.078 +LN8 H12 H12 H H 0 1.108 -1.684 -0.680 +LN8 H16 H16 H H 0 2.493 0.266 2.339 +LN8 H2 H2 H H 0 0.615 1.270 -2.132 +LN8 H1 H1 H H 0 0.172 -0.074 -2.188 +LN8 H15 H15 H H 0 3.392 -1.272 0.913 +LN8 H14 H14 H H 0 1.978 -1.831 1.359 +LN8 H3 H3 H H 0 0.265 -0.335 2.090 +LN8 H4 H4 H H 0 0.454 1.065 2.214 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +LN8 C10 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LN8 C11 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LN8 C12 C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>} +LN8 C13 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LN8 C15 C[6](C[6]C[6]HH)2(NHH)(H){1|C<4>,4|H<1>} +LN8 N1 N(C[6]C[6]2H)(H)2 +LN8 C14 C[6](C[6]C[6]HH)(C[6]C[6]HN)(H)2{1|C<4>,1|N<3>,3|H<1>} +LN8 N2 N(C[6]C[6]2H)(H)2 +LN8 CL2 Cl +LN8 CL1 Cl +LN8 H7 H(C[6]C[6]2H) +LN8 H8 H(C[6]C[6]2H) +LN8 H9 H(C[6]C[6]2H) +LN8 H10 H(C[6]C[6]2H) +LN8 H11 H(C[6]C[6]2N) +LN8 H13 H(C[6]C[6]2H) +LN8 H12 H(C[6]C[6]2H) +LN8 H16 H(C[6]C[6]2N) +LN8 H2 H(NC[6]H) +LN8 H1 H(NC[6]H) +LN8 H15 H(C[6]C[6]2H) +LN8 H14 H(C[6]C[6]2H) +LN8 H3 H(NC[6]H) +LN8 H4 H(NC[6]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +LN8 N2 PT1 SINGLE n 2.05 0.06 2.05 0.06 +LN8 N1 PT1 SINGLE n 2.05 0.06 2.05 0.06 +LN8 CL2 PT1 SINGLE n 2.33 0.04 2.33 0.04 +LN8 CL1 PT1 SINGLE n 2.33 0.04 2.33 0.04 +LN8 C10 C11 SINGLE n 1.528 0.0131 1.528 0.0131 +LN8 C11 C12 SINGLE n 1.519 0.0100 1.519 0.0100 +LN8 C10 C15 SINGLE n 1.519 0.0100 1.519 0.0100 +LN8 C12 N1 SINGLE n 1.484 0.0124 1.484 0.0124 +LN8 C12 C13 SINGLE n 1.519 0.0100 1.519 0.0100 +LN8 C13 C14 SINGLE n 1.528 0.0131 1.528 0.0131 +LN8 C15 C14 SINGLE n 1.519 0.0100 1.519 0.0100 +LN8 C15 N2 SINGLE n 1.484 0.0124 1.484 0.0124 +LN8 C10 H7 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C10 H8 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C11 H9 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C11 H10 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C12 H11 SINGLE n 1.092 0.0100 0.999 0.0100 +LN8 C13 H13 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C13 H12 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C15 H16 SINGLE n 1.092 0.0100 0.999 0.0100 +LN8 N1 H2 SINGLE n 1.018 0.0520 0.886 0.0200 +LN8 N1 H1 SINGLE n 1.018 0.0520 0.886 0.0200 +LN8 C14 H15 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 C14 H14 SINGLE n 1.092 0.0100 0.984 0.0109 +LN8 N2 H3 SINGLE n 1.018 0.0520 0.886 0.0200 +LN8 N2 H4 SINGLE n 1.018 0.0520 0.886 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +LN8 PT1 N2 C15 109.47 5.0 +LN8 PT1 N2 H3 109.47 5.0 +LN8 PT1 N2 H4 109.47 5.0 +LN8 PT1 N1 C12 109.47 5.0 +LN8 PT1 N1 H2 109.47 5.0 +LN8 PT1 N1 H1 109.47 5.0 +LN8 C11 C10 C15 110.281 1.66 +LN8 C11 C10 H7 109.551 1.50 +LN8 C11 C10 H8 109.551 1.50 +LN8 C15 C10 H7 109.299 1.50 +LN8 C15 C10 H8 109.299 1.50 +LN8 H7 C10 H8 108.064 1.50 +LN8 C10 C11 C12 110.281 1.66 +LN8 C10 C11 H9 109.551 1.50 +LN8 C10 C11 H10 109.551 1.50 +LN8 C12 C11 H9 109.299 1.50 +LN8 C12 C11 H10 109.299 1.50 +LN8 H9 C11 H10 108.064 1.50 +LN8 C11 C12 N1 111.109 3.00 +LN8 C11 C12 C13 110.746 1.50 +LN8 C11 C12 H11 108.625 1.50 +LN8 N1 C12 C13 111.109 3.00 +LN8 N1 C12 H11 108.015 1.76 +LN8 C13 C12 H11 108.625 1.50 +LN8 C12 C13 C14 110.281 1.66 +LN8 C12 C13 H13 109.299 1.50 +LN8 C12 C13 H12 109.299 1.50 +LN8 C14 C13 H13 109.551 1.50 +LN8 C14 C13 H12 109.551 1.50 +LN8 H13 C13 H12 108.064 1.50 +LN8 C10 C15 C14 110.746 1.50 +LN8 C10 C15 N2 111.109 3.00 +LN8 C10 C15 H16 108.625 1.50 +LN8 C14 C15 N2 111.109 3.00 +LN8 C14 C15 H16 108.625 1.50 +LN8 N2 C15 H16 108.015 1.76 +LN8 C12 N1 H2 110.199 3.00 +LN8 C12 N1 H1 110.199 3.00 +LN8 H2 N1 H1 108.175 3.00 +LN8 C13 C14 C15 110.281 1.66 +LN8 C13 C14 H15 109.551 1.50 +LN8 C13 C14 H14 109.551 1.50 +LN8 C15 C14 H15 109.299 1.50 +LN8 C15 C14 H14 109.299 1.50 +LN8 H15 C14 H14 108.064 1.50 +LN8 C15 N2 H3 110.199 3.00 +LN8 C15 N2 H4 110.199 3.00 +LN8 H3 N2 H4 108.175 3.00 +LN8 N2 PT1 N1 109.47 5.0 +LN8 N2 PT1 CL2 109.47 5.0 +LN8 N2 PT1 CL1 109.47 5.0 +LN8 N1 PT1 CL2 109.47 5.0 +LN8 N1 PT1 CL1 109.47 5.0 +LN8 CL2 PT1 CL1 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +LN8 sp3_sp3_1 C15 C10 C11 C12 60.000 10.0 3 +LN8 sp3_sp3_2 C11 C10 C15 N2 60.000 10.0 3 +LN8 sp3_sp3_3 C10 C11 C12 N1 180.000 10.0 3 +LN8 sp3_sp3_4 N1 C12 C13 C14 -60.000 10.0 3 +LN8 sp3_sp3_5 C11 C12 N1 H2 60.000 10.0 3 +LN8 sp3_sp3_6 C12 C13 C14 C15 -60.000 10.0 3 +LN8 sp3_sp3_7 C13 C14 C15 N2 180.000 10.0 3 +LN8 sp3_sp3_8 C10 C15 N2 H3 60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +LN8 chir_1 C12 N1 C11 C13 both +LN8 chir_2 C15 N2 C10 C14 both + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +LN8 ring-1 C10 NO +LN8 ring-1 C11 NO +LN8 ring-1 C12 NO +LN8 ring-1 C13 NO +LN8 ring-1 C15 NO +LN8 ring-1 C14 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +LN8 acedrg 311 'dictionary generator' +LN8 'acedrg_database' 12 'data source' +LN8 rdkit 2019.09.1 'Chemoinformatics tool' +LN8 servalcat 0.4.93 'optimization tool' +LN8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LOS.cif b/l/LOS.cif index 77f8a3237f..646cebc2f0 100644 --- a/l/LOS.cif +++ b/l/LOS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level LOS LOS "LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)" NON-POLYMER 48 29 . data_comp_LOS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,140 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LOS OS OS OS OS 1.00 -9.072 28.196 64.963 -LOS N2 N2 N NRD6 0 -9.901 27.400 66.673 -LOS C3 C3 C CR16 0 -10.584 26.275 66.929 -LOS C4 C4 C CR16 0 -11.399 26.111 68.023 -LOS C5 C5 C CR16 0 -11.519 27.152 68.909 -LOS C6 C6 C CR16 0 -10.827 28.322 68.673 -LOS C7 C7 C CR6 0 -10.010 28.414 67.550 -LOS C8 C8 C CR6 0 -9.236 29.644 67.224 -LOS C9 C9 C CR16 0 -8.521 30.355 68.183 -LOS CG CG C CR15 0 -11.257 27.875 63.832 -LOS C10 C10 C CR16 0 -7.824 31.483 67.804 -LOS C11 C11 C CR16 0 -7.838 31.871 66.488 -LOS C12 C12 C CR16 0 -8.556 31.116 65.593 -LOS N13 N13 N NRD6 0 -9.239 30.014 65.931 -LOS N26 N26 N NRD6 0 -7.263 27.175 65.501 -LOS C27 C27 C CR16 0 -6.863 26.772 66.719 -LOS C28 C28 C CR16 0 -5.621 27.043 67.244 -LOS C29 C29 C CR16 0 -4.732 27.757 66.483 -LOS C30 C30 C CR16 0 -5.110 28.181 65.227 -LOS C31 C31 C CR6 0 -6.379 27.867 64.759 -LOS C32 C32 C CR6 0 -6.844 28.296 63.414 -LOS C33 C33 C CR16 0 -6.135 27.980 62.262 -LOS C34 C34 C CR16 0 -6.615 28.401 61.041 -LOS C35 C35 C CR16 0 -7.787 29.114 60.991 -LOS C36 C36 C CR16 0 -8.439 29.384 62.172 -LOS N37 N37 N NRD6 0 -7.996 28.987 63.373 -LOS ND1 ND1 N NRD5 -1 -10.235 26.960 63.759 -LOS CD2 CD2 C CR15 0 -12.258 27.477 63.037 -LOS CE1 CE1 C CR15 0 -10.672 26.016 62.898 -LOS NE2 NE2 N NRD5 0 -11.908 26.302 62.436 -LOS H3 H3 H H 0 -10.501 25.559 66.318 -LOS H4 H4 H H 0 -11.865 25.302 68.161 -LOS H5 H5 H H 0 -12.071 27.071 69.669 -LOS H6 H6 H H 0 -10.897 29.046 69.274 -LOS H9 H9 H H 0 -8.524 30.076 69.085 -LOS HG HG H H 0 -11.256 28.657 64.357 -LOS H10 H10 H H 0 -7.341 31.980 68.443 -LOS H11 H11 H H 0 -7.367 32.637 66.204 -LOS H12 H12 H H 0 -8.566 31.381 64.687 -LOS H27 H27 H H 0 -7.473 26.280 67.244 -LOS H28 H28 H H 0 -5.387 26.743 68.107 -LOS H29 H29 H H 0 -3.872 27.959 66.814 -LOS H30 H30 H H 0 -4.511 28.672 64.687 -LOS H33 H33 H H 0 -5.329 27.490 62.317 -LOS H34 H34 H H 0 -6.144 28.200 60.249 -LOS H35 H35 H H 0 -8.137 29.412 60.168 -LOS H36 H36 H H 0 -9.245 29.874 62.139 -LOS HD2 HD2 H H 0 -13.073 27.933 62.912 -LOS HE1 HE1 H H 0 -10.178 25.256 62.650 +LOS OS OS OS OS 1.00 -0.872 0.138 -0.338 +LOS N2 N2 N NRD6 1 -1.786 -0.358 1.466 +LOS C3 C3 C CR16 0 -2.668 -1.353 1.634 +LOS C4 C4 C CR16 0 -3.251 -1.657 2.841 +LOS C5 C5 C CR16 0 -2.915 -0.904 3.936 +LOS C6 C6 C CR16 0 -2.009 0.127 3.796 +LOS C7 C7 C CR6 0 -1.451 0.379 2.540 +LOS C8 C8 C CR6 0 -0.466 1.467 2.259 +LOS C9 C9 C CR16 0 0.057 2.326 3.228 +LOS CG CG C CR15 0 -2.781 -1.617 -2.028 +LOS C10 C10 C CR16 0 0.963 3.295 2.850 +LOS C11 C11 C CR16 0 1.330 3.397 1.533 +LOS C12 C12 C CR16 0 0.776 2.521 0.631 +LOS N13 N13 N NRD6 1 -0.104 1.567 0.966 +LOS N26 N26 N NRD6 1 1.008 -0.685 0.007 +LOS C27 C27 C CR16 0 1.369 -1.356 1.111 +LOS C28 C28 C CR16 0 2.643 -1.816 1.338 +LOS C29 C29 C CR16 0 3.602 -1.581 0.385 +LOS C30 C30 C CR16 0 3.262 -0.896 -0.763 +LOS C31 C31 C CR6 0 1.945 -0.460 -0.931 +LOS C32 C32 C CR6 0 1.452 0.294 -2.123 +LOS C33 C33 C CR16 0 2.233 0.606 -3.238 +LOS C34 C34 C CR16 0 1.664 1.309 -4.281 +LOS C35 C35 C CR16 0 0.349 1.689 -4.199 +LOS C36 C36 C CR16 0 -0.360 1.351 -3.072 +LOS N37 N37 N NRD6 1 0.163 0.668 -2.044 +LOS ND1 ND1 N NRD5 -1 -1.532 -1.449 -1.496 +LOS CD2 CD2 C CR15 0 -2.800 -2.744 -2.752 +LOS CE1 CE1 C CR15 0 -0.818 -2.511 -1.927 +LOS NE2 NE2 N NRD5 0 -1.565 -3.327 -2.701 +LOS H3 H3 H H 0 -2.900 -1.871 0.881 +LOS H4 H4 H H 0 -3.868 -2.367 2.913 +LOS H5 H5 H H 0 -3.298 -1.088 4.778 +LOS H6 H6 H H 0 -1.773 0.649 4.543 +LOS H9 H9 H H 0 -0.199 2.249 4.130 +LOS HG HG H H 0 -3.509 -1.032 -1.904 +LOS H10 H10 H H 0 1.325 3.883 3.493 +LOS H11 H11 H H 0 1.947 4.053 1.251 +LOS H12 H12 H H 0 1.029 2.591 -0.275 +LOS H27 H27 H H 0 0.710 -1.517 1.766 +LOS H28 H28 H H 0 2.853 -2.282 2.131 +LOS H29 H29 H H 0 4.485 -1.885 0.513 +LOS H30 H30 H H 0 3.913 -0.731 -1.422 +LOS H33 H33 H H 0 3.134 0.341 -3.287 +LOS H34 H34 H H 0 2.178 1.527 -5.042 +LOS H35 H35 H H 0 -0.060 2.171 -4.899 +LOS H36 H36 H H 0 -1.265 1.611 -3.014 +LOS HD2 HD2 H H 0 -3.544 -3.082 -3.221 +LOS HE1 HE1 H H 0 0.085 -2.663 -1.716 + +loop_ +_chem_comp_tree.comp_id +_chem_comp_tree.atom_id +_chem_comp_tree.atom_back +_chem_comp_tree.atom_forward +_chem_comp_tree.connect_type +LOS HE21 n/a NE2 START +LOS NE2 HE21 CE1 . +LOS CD2 NE2 HD21 . +LOS HD22 CD2 . . +LOS HD21 CD2 . . +LOS CE1 NE2 ND1 . +LOS HE11 CE1 . . +LOS HE12 CE1 . . +LOS ND1 CE1 OS . +LOS CG ND1 HG1 . +LOS HG2 CG . . +LOS HG1 CG . . +LOS OS ND1 N13 . +LOS N37 OS C32 . +LOS C36 N37 C35 . +LOS H361 C36 . . +LOS H362 C36 . . +LOS C35 C36 C34 . +LOS H351 C35 . . +LOS H352 C35 . . +LOS C34 C35 C33 . +LOS H341 C34 . . +LOS H342 C34 . . +LOS C33 C34 H33A . +LOS H33B C33 . . +LOS H33A C33 . . +LOS C32 N37 C31 . +LOS H332 C32 . . +LOS C31 C32 N26 . +LOS H331 C31 . . +LOS C30 C31 C29 . +LOS H301 C30 . . +LOS H302 C30 . . +LOS C29 C30 C28 . +LOS H291 C29 . . +LOS H292 C29 . . +LOS C28 C29 C27 . +LOS H281 C28 . . +LOS H282 C28 . . +LOS C27 C28 H271 . +LOS H272 C27 . . +LOS H271 C27 . . +LOS N26 C31 . . +LOS N13 OS C8 . +LOS C12 N13 C11 . +LOS H121 C12 . . +LOS H122 C12 . . +LOS C11 C12 C10 . +LOS H111 C11 . . +LOS H112 C11 . . +LOS C10 C11 C9 . +LOS H101 C10 . . +LOS H102 C10 . . +LOS C9 C10 H91 . +LOS H92 C9 . . +LOS H91 C9 . . +LOS C8 N13 C7 . +LOS H88 C8 . . +LOS C7 C8 C6 . +LOS H77 C7 . . +LOS N2 C7 . . +LOS C6 C7 C5 . +LOS H61 C6 . . +LOS C5 C6 C4 . +LOS H51 C5 . . +LOS C4 C5 C3 . +LOS H41 C4 . . +LOS H42 C4 . . +LOS C3 C4 H31 . +LOS H32 C3 . . +LOS H31 C3 . END +LOS OS N2 . ADD +LOS OS N26 . ADD +LOS N2 C3 . ADD +LOS C8 C9 . ADD +LOS N26 C27 . ADD +LOS C32 C33 . ADD +LOS CG CD2 . ADD loop_ _chem_comp_tree.comp_id @@ -219,11 +303,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LOS OS N26 SING n 2.06 0.06 2.06 0.06 -LOS OS N13 SING n 2.06 0.06 2.06 0.06 -LOS OS N2 SING n 2.06 0.06 2.06 0.06 -LOS N37 OS SING n 2.06 0.06 2.06 0.06 -LOS ND1 OS SING n 2.06 0.06 2.06 0.06 +LOS OS N26 SINGLE n 2.06 0.06 2.06 0.06 +LOS OS N13 SINGLE n 2.06 0.06 2.06 0.06 +LOS OS N2 SINGLE n 2.06 0.06 2.06 0.06 +LOS N37 OS SINGLE n 2.06 0.06 2.06 0.06 +LOS ND1 OS SINGLE n 2.06 0.06 2.06 0.06 LOS N2 C3 DOUBLE y 1.341 0.0174 1.341 0.0174 LOS N2 C7 SINGLE y 1.344 0.0153 1.344 0.0153 LOS C3 C4 SINGLE y 1.376 0.0147 1.376 0.0147 @@ -282,91 +366,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LOS C3 N2 C7 117.421 1.50 -LOS N2 C3 C4 123.665 1.50 -LOS N2 C3 H3 117.868 1.86 -LOS C4 C3 H3 118.470 1.50 -LOS C3 C4 C5 118.494 1.50 -LOS C3 C4 H4 120.683 1.50 -LOS C5 C4 H4 120.818 1.50 -LOS C4 C5 C6 119.277 1.50 -LOS C4 C5 H5 120.455 1.50 -LOS C6 C5 H5 120.268 1.50 -LOS C5 C6 C7 119.060 1.50 -LOS C5 C6 H6 120.573 1.50 -LOS C7 C6 H6 120.367 1.50 -LOS N2 C7 C6 122.085 1.50 -LOS N2 C7 C8 116.581 1.50 -LOS C6 C7 C8 121.334 1.50 -LOS C7 C8 C9 121.334 1.50 -LOS C7 C8 N13 116.581 1.50 -LOS C9 C8 N13 122.085 1.50 -LOS C8 C9 C10 119.060 1.50 -LOS C8 C9 H9 120.367 1.50 -LOS C10 C9 H9 120.573 1.50 -LOS ND1 CG CD2 110.142 3.00 -LOS ND1 CG HG 124.507 2.79 -LOS CD2 CG HG 125.351 1.50 -LOS C9 C10 C11 119.277 1.50 -LOS C9 C10 H10 120.268 1.50 -LOS C11 C10 H10 120.455 1.50 -LOS C10 C11 C12 118.494 1.50 -LOS C10 C11 H11 120.818 1.50 -LOS C12 C11 H11 120.683 1.50 -LOS C11 C12 N13 123.665 1.50 -LOS C11 C12 H12 118.470 1.50 -LOS N13 C12 H12 117.868 1.86 -LOS C12 N13 C8 117.421 1.50 -LOS C27 N26 C31 117.421 1.50 -LOS N26 C27 C28 123.665 1.50 -LOS N26 C27 H27 117.868 1.86 -LOS C28 C27 H27 118.470 1.50 -LOS C27 C28 C29 118.494 1.50 -LOS C27 C28 H28 120.683 1.50 -LOS C29 C28 H28 120.818 1.50 -LOS C28 C29 C30 119.277 1.50 -LOS C28 C29 H29 120.455 1.50 -LOS C30 C29 H29 120.268 1.50 -LOS C29 C30 C31 119.060 1.50 -LOS C29 C30 H30 120.573 1.50 -LOS C31 C30 H30 120.367 1.50 -LOS N26 C31 C30 122.085 1.50 -LOS N26 C31 C32 116.581 1.50 -LOS C30 C31 C32 121.334 1.50 -LOS C31 C32 C33 121.334 1.50 -LOS C31 C32 N37 116.581 1.50 -LOS C33 C32 N37 122.085 1.50 -LOS C32 C33 C34 119.060 1.50 -LOS C32 C33 H33 120.367 1.50 -LOS C34 C33 H33 120.573 1.50 -LOS C33 C34 C35 119.277 1.50 -LOS C33 C34 H34 120.268 1.50 -LOS C35 C34 H34 120.455 1.50 -LOS C34 C35 C36 118.494 1.50 -LOS C34 C35 H35 120.818 1.50 -LOS C36 C35 H35 120.683 1.50 -LOS C35 C36 N37 123.665 1.50 -LOS C35 C36 H36 118.470 1.50 -LOS N37 C36 H36 117.868 1.86 -LOS C36 N37 C32 117.421 1.50 -LOS CG ND1 CE1 104.411 3.00 -LOS CG CD2 NE2 110.142 3.00 -LOS CG CD2 HD2 125.351 1.50 -LOS NE2 CD2 HD2 124.507 2.79 -LOS ND1 CE1 NE2 110.895 1.58 -LOS ND1 CE1 HE1 124.553 1.50 -LOS NE2 CE1 HE1 124.553 1.50 -LOS CD2 NE2 CE1 104.411 3.00 -LOS N2 OS ND1 90.233 8.355 -LOS N2 OS N13 90.233 8.355 -LOS N2 OS N26 90.233 8.355 -LOS N2 OS N37 174.373 9.369 -LOS ND1 OS N13 174.373 9.369 -LOS ND1 OS N26 90.233 8.355 -LOS ND1 OS N37 90.233 8.355 -LOS N13 OS N26 90.233 8.355 -LOS N13 OS N37 90.233 8.355 -LOS N26 OS N37 90.233 8.355 +LOS OS N26 C27 121.2895 5.0 +LOS OS N26 C31 121.2895 5.0 +LOS OS N13 C12 121.2895 5.0 +LOS OS N13 C8 121.2895 5.0 +LOS OS N2 C3 121.2895 5.0 +LOS OS N2 C7 121.2895 5.0 +LOS OS N37 C36 121.2895 5.0 +LOS OS N37 C32 121.2895 5.0 +LOS OS ND1 CG 127.7945 5.0 +LOS OS ND1 CE1 127.7945 5.0 +LOS C3 N2 C7 117.421 1.50 +LOS N2 C3 C4 123.665 1.50 +LOS N2 C3 H3 117.868 1.86 +LOS C4 C3 H3 118.470 1.50 +LOS C3 C4 C5 118.494 1.50 +LOS C3 C4 H4 120.683 1.50 +LOS C5 C4 H4 120.818 1.50 +LOS C4 C5 C6 119.277 1.50 +LOS C4 C5 H5 120.455 1.50 +LOS C6 C5 H5 120.268 1.50 +LOS C5 C6 C7 119.060 1.50 +LOS C5 C6 H6 120.573 1.50 +LOS C7 C6 H6 120.367 1.50 +LOS N2 C7 C6 122.085 1.50 +LOS N2 C7 C8 116.581 1.50 +LOS C6 C7 C8 121.334 1.50 +LOS C7 C8 C9 121.334 1.50 +LOS C7 C8 N13 116.581 1.50 +LOS C9 C8 N13 122.085 1.50 +LOS C8 C9 C10 119.060 1.50 +LOS C8 C9 H9 120.367 1.50 +LOS C10 C9 H9 120.573 1.50 +LOS ND1 CG CD2 110.142 3.00 +LOS ND1 CG HG 124.507 2.79 +LOS CD2 CG HG 125.351 1.50 +LOS C9 C10 C11 119.277 1.50 +LOS C9 C10 H10 120.268 1.50 +LOS C11 C10 H10 120.455 1.50 +LOS C10 C11 C12 118.494 1.50 +LOS C10 C11 H11 120.818 1.50 +LOS C12 C11 H11 120.683 1.50 +LOS C11 C12 N13 123.665 1.50 +LOS C11 C12 H12 118.470 1.50 +LOS N13 C12 H12 117.868 1.86 +LOS C12 N13 C8 117.421 1.50 +LOS C27 N26 C31 117.421 1.50 +LOS N26 C27 C28 123.665 1.50 +LOS N26 C27 H27 117.868 1.86 +LOS C28 C27 H27 118.470 1.50 +LOS C27 C28 C29 118.494 1.50 +LOS C27 C28 H28 120.683 1.50 +LOS C29 C28 H28 120.818 1.50 +LOS C28 C29 C30 119.277 1.50 +LOS C28 C29 H29 120.455 1.50 +LOS C30 C29 H29 120.268 1.50 +LOS C29 C30 C31 119.060 1.50 +LOS C29 C30 H30 120.573 1.50 +LOS C31 C30 H30 120.367 1.50 +LOS N26 C31 C30 122.085 1.50 +LOS N26 C31 C32 116.581 1.50 +LOS C30 C31 C32 121.334 1.50 +LOS C31 C32 C33 121.334 1.50 +LOS C31 C32 N37 116.581 1.50 +LOS C33 C32 N37 122.085 1.50 +LOS C32 C33 C34 119.060 1.50 +LOS C32 C33 H33 120.367 1.50 +LOS C34 C33 H33 120.573 1.50 +LOS C33 C34 C35 119.277 1.50 +LOS C33 C34 H34 120.268 1.50 +LOS C35 C34 H34 120.455 1.50 +LOS C34 C35 C36 118.494 1.50 +LOS C34 C35 H35 120.818 1.50 +LOS C36 C35 H35 120.683 1.50 +LOS C35 C36 N37 123.665 1.50 +LOS C35 C36 H36 118.470 1.50 +LOS N37 C36 H36 117.868 1.86 +LOS C36 N37 C32 117.421 1.50 +LOS CG ND1 CE1 104.411 3.00 +LOS CG CD2 NE2 110.142 3.00 +LOS CG CD2 HD2 125.351 1.50 +LOS NE2 CD2 HD2 124.507 2.79 +LOS ND1 CE1 NE2 110.895 1.58 +LOS ND1 CE1 HE1 124.553 1.50 +LOS NE2 CE1 HE1 124.553 1.50 +LOS CD2 NE2 CE1 104.411 3.00 +LOS N2 OS ND1 90.23 8.35 +LOS N2 OS N13 90.23 8.35 +LOS N2 OS N26 90.23 8.35 +LOS N2 OS N37 174.37 9.37 +LOS ND1 OS N13 174.37 9.37 +LOS ND1 OS N26 90.23 8.35 +LOS ND1 OS N37 90.23 8.35 +LOS N13 OS N26 90.23 8.35 +LOS N13 OS N37 90.23 8.35 +LOS N26 OS N37 90.23 8.35 loop_ _chem_comp_tor.comp_id @@ -378,114 +472,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LOS const_55 C4 C3 N2 C7 0.000 0.0 1 -LOS const_81 C6 C7 N2 C3 0.000 0.0 1 -LOS const_13 C10 C11 C12 N13 0.000 0.0 1 -LOS const_16 H11 C11 C12 H12 0.000 0.0 1 -LOS const_17 C11 C12 N13 C8 0.000 0.0 1 -LOS const_19 C28 C27 N26 C31 0.000 0.0 1 -LOS const_89 C30 C31 N26 C27 0.000 0.0 1 -LOS const_21 N26 C27 C28 C29 0.000 0.0 1 -LOS const_24 H27 C27 C28 H28 0.000 0.0 1 -LOS const_25 C27 C28 C29 C30 0.000 0.0 1 -LOS const_28 H28 C28 C29 H29 0.000 0.0 1 -LOS const_29 C28 C29 C30 C31 0.000 0.0 1 -LOS const_32 H29 C29 C30 H30 0.000 0.0 1 -LOS const_33 C29 C30 C31 N26 0.000 0.0 1 -LOS const_36 H30 C30 C31 C32 0.000 0.0 1 -LOS sp2_sp2_91 C30 C31 C32 C33 180.000 5.0 2 -LOS sp2_sp2_94 N26 C31 C32 N37 180.000 5.0 2 -LOS const_37 N37 C32 C33 C34 0.000 0.0 1 -LOS const_40 C31 C32 C33 H33 0.000 0.0 1 -LOS const_95 C33 C32 N37 C36 0.000 0.0 1 -LOS const_57 N2 C3 C4 C5 0.000 0.0 1 -LOS const_60 H3 C3 C4 H4 0.000 0.0 1 -LOS const_41 C32 C33 C34 C35 0.000 0.0 1 -LOS const_44 H33 C33 C34 H34 0.000 0.0 1 -LOS const_45 C33 C34 C35 C36 0.000 0.0 1 -LOS const_48 H34 C34 C35 H35 0.000 0.0 1 -LOS const_49 C34 C35 C36 N37 0.000 0.0 1 -LOS const_52 H35 C35 C36 H36 0.000 0.0 1 -LOS const_53 C35 C36 N37 C32 0.000 0.0 1 -LOS const_75 NE2 CE1 ND1 CG 0.000 0.0 1 -LOS const_79 CG CD2 NE2 CE1 0.000 0.0 1 -LOS const_77 ND1 CE1 NE2 CD2 0.000 0.0 1 -LOS const_61 C3 C4 C5 C6 0.000 0.0 1 -LOS const_64 H4 C4 C5 H5 0.000 0.0 1 -LOS const_65 C4 C5 C6 C7 0.000 0.0 1 -LOS const_68 H5 C5 C6 H6 0.000 0.0 1 -LOS const_69 C5 C6 C7 N2 0.000 0.0 1 -LOS const_72 H6 C6 C7 C8 0.000 0.0 1 -LOS sp2_sp2_83 C6 C7 C8 C9 180.000 5.0 2 -LOS sp2_sp2_86 N2 C7 C8 N13 180.000 5.0 2 -LOS const_87 C9 C8 N13 C12 0.000 0.0 1 -LOS const_sp2_sp2_1 N13 C8 C9 C10 0.000 0.0 1 -LOS const_sp2_sp2_4 C7 C8 C9 H9 0.000 0.0 1 -LOS const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -LOS const_sp2_sp2_8 H10 C10 C9 H9 0.000 0.0 1 -LOS const_73 CD2 CG ND1 CE1 0.000 0.0 1 -LOS const_97 NE2 CD2 CG ND1 0.000 0.0 1 -LOS const_100 HD2 CD2 CG HG 0.000 0.0 1 -LOS const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 -LOS const_12 H10 C10 C11 H11 0.000 0.0 1 +LOS const_0 C4 C3 N2 C7 0.000 0.0 1 +LOS const_1 C6 C7 N2 C3 0.000 0.0 1 +LOS const_2 C10 C11 C12 N13 0.000 0.0 1 +LOS const_3 C11 C12 N13 C8 0.000 0.0 1 +LOS const_4 C28 C27 N26 C31 0.000 0.0 1 +LOS const_5 C30 C31 N26 C27 0.000 0.0 1 +LOS const_6 N26 C27 C28 C29 0.000 0.0 1 +LOS const_7 C27 C28 C29 C30 0.000 0.0 1 +LOS const_8 C28 C29 C30 C31 0.000 0.0 1 +LOS const_9 C29 C30 C31 N26 0.000 0.0 1 +LOS sp2_sp2_1 N26 C31 C32 C33 0.000 5.0 2 +LOS const_10 C31 C32 C33 C34 180.000 0.0 1 +LOS const_11 C31 C32 N37 C36 180.000 0.0 1 +LOS const_12 N2 C3 C4 C5 0.000 0.0 1 +LOS const_13 C32 C33 C34 C35 0.000 0.0 1 +LOS const_14 C33 C34 C35 C36 0.000 0.0 1 +LOS const_15 C34 C35 C36 N37 0.000 0.0 1 +LOS const_16 C35 C36 N37 C32 0.000 0.0 1 +LOS const_17 NE2 CE1 ND1 CG 0.000 0.0 1 +LOS const_18 CG CD2 NE2 CE1 0.000 0.0 1 +LOS const_19 ND1 CE1 NE2 CD2 0.000 0.0 1 +LOS const_20 C3 C4 C5 C6 0.000 0.0 1 +LOS const_21 C4 C5 C6 C7 0.000 0.0 1 +LOS const_22 C5 C6 C7 N2 0.000 0.0 1 +LOS sp2_sp2_2 N2 C7 C8 C9 0.000 5.0 2 +LOS const_23 C7 C8 N13 C12 180.000 0.0 1 +LOS const_24 C7 C8 C9 C10 180.000 0.0 1 +LOS const_25 C11 C10 C9 C8 0.000 0.0 1 +LOS const_26 CD2 CG ND1 CE1 0.000 0.0 1 +LOS const_27 NE2 CD2 CG ND1 0.000 0.0 1 +LOS const_28 C9 C10 C11 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LOS plan-1 C3 0.020 -LOS plan-1 C4 0.020 -LOS plan-1 C5 0.020 -LOS plan-1 C6 0.020 -LOS plan-1 C7 0.020 -LOS plan-1 C8 0.020 -LOS plan-1 H3 0.020 -LOS plan-1 H4 0.020 -LOS plan-1 H5 0.020 -LOS plan-1 H6 0.020 -LOS plan-1 N2 0.020 -LOS plan-2 C10 0.020 -LOS plan-2 C11 0.020 -LOS plan-2 C12 0.020 -LOS plan-2 C7 0.020 -LOS plan-2 C8 0.020 -LOS plan-2 C9 0.020 -LOS plan-2 H10 0.020 -LOS plan-2 H11 0.020 -LOS plan-2 H12 0.020 -LOS plan-2 H9 0.020 -LOS plan-2 N13 0.020 -LOS plan-3 C27 0.020 -LOS plan-3 C28 0.020 -LOS plan-3 C29 0.020 -LOS plan-3 C30 0.020 -LOS plan-3 C31 0.020 -LOS plan-3 C32 0.020 -LOS plan-3 H27 0.020 -LOS plan-3 H28 0.020 -LOS plan-3 H29 0.020 -LOS plan-3 H30 0.020 -LOS plan-3 N26 0.020 -LOS plan-4 C31 0.020 -LOS plan-4 C32 0.020 -LOS plan-4 C33 0.020 -LOS plan-4 C34 0.020 -LOS plan-4 C35 0.020 -LOS plan-4 C36 0.020 -LOS plan-4 H33 0.020 -LOS plan-4 H34 0.020 -LOS plan-4 H35 0.020 -LOS plan-4 H36 0.020 -LOS plan-4 N37 0.020 -LOS plan-5 CD2 0.020 -LOS plan-5 CE1 0.020 -LOS plan-5 CG 0.020 -LOS plan-5 HD2 0.020 -LOS plan-5 HE1 0.020 -LOS plan-5 HG 0.020 -LOS plan-5 ND1 0.020 -LOS plan-5 NE2 0.020 +LOS plan-6 OS 0.060 +LOS plan-6 N26 0.060 +LOS plan-6 C27 0.060 +LOS plan-6 C31 0.060 +LOS plan-7 OS 0.060 +LOS plan-7 N13 0.060 +LOS plan-7 C12 0.060 +LOS plan-7 C8 0.060 +LOS plan-8 OS 0.060 +LOS plan-8 N2 0.060 +LOS plan-8 C3 0.060 +LOS plan-8 C7 0.060 +LOS plan-9 OS 0.060 +LOS plan-9 N37 0.060 +LOS plan-9 C36 0.060 +LOS plan-9 C32 0.060 +LOS plan-10 OS 0.060 +LOS plan-10 ND1 0.060 +LOS plan-10 CG 0.060 +LOS plan-10 CE1 0.060 +LOS plan-1 C3 0.020 +LOS plan-1 C4 0.020 +LOS plan-1 C5 0.020 +LOS plan-1 C6 0.020 +LOS plan-1 C7 0.020 +LOS plan-1 C8 0.020 +LOS plan-1 H3 0.020 +LOS plan-1 H4 0.020 +LOS plan-1 H5 0.020 +LOS plan-1 H6 0.020 +LOS plan-1 N2 0.020 +LOS plan-2 C10 0.020 +LOS plan-2 C11 0.020 +LOS plan-2 C12 0.020 +LOS plan-2 C7 0.020 +LOS plan-2 C8 0.020 +LOS plan-2 C9 0.020 +LOS plan-2 H10 0.020 +LOS plan-2 H11 0.020 +LOS plan-2 H12 0.020 +LOS plan-2 H9 0.020 +LOS plan-2 N13 0.020 +LOS plan-3 C27 0.020 +LOS plan-3 C28 0.020 +LOS plan-3 C29 0.020 +LOS plan-3 C30 0.020 +LOS plan-3 C31 0.020 +LOS plan-3 C32 0.020 +LOS plan-3 H27 0.020 +LOS plan-3 H28 0.020 +LOS plan-3 H29 0.020 +LOS plan-3 H30 0.020 +LOS plan-3 N26 0.020 +LOS plan-4 C31 0.020 +LOS plan-4 C32 0.020 +LOS plan-4 C33 0.020 +LOS plan-4 C34 0.020 +LOS plan-4 C35 0.020 +LOS plan-4 C36 0.020 +LOS plan-4 H33 0.020 +LOS plan-4 H34 0.020 +LOS plan-4 H35 0.020 +LOS plan-4 H36 0.020 +LOS plan-4 N37 0.020 +LOS plan-5 CD2 0.020 +LOS plan-5 CE1 0.020 +LOS plan-5 CG 0.020 +LOS plan-5 HD2 0.020 +LOS plan-5 HE1 0.020 +LOS plan-5 HG 0.020 +LOS plan-5 ND1 0.020 +LOS plan-5 NE2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -527,14 +622,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LOS acedrg 290 "dictionary generator" -LOS acedrg_database 12 "data source" -LOS rdkit 2019.09.1 "Chemoinformatics tool" -LOS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LOS servalcat 0.4.62 'optimization tool' +LOS acedrg 311 'dictionary generator' +LOS 'acedrg_database' 12 'data source' +LOS rdkit 2019.09.1 'Chemoinformatics tool' +LOS servalcat 0.4.95 'optimization tool' +LOS metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LPJ.cif b/l/LPJ.cif index 064a8d84ce..23ab4f3e7f 100644 --- a/l/LPJ.cif +++ b/l/LPJ.cif @@ -13,25 +13,26 @@ data_comp_LPJ loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LPJ FE2 FE FE 0.00 42.670 6.731 -8.582 -LPJ FE3 FE FE 0.00 41.456 8.855 -8.181 -LPJ FE4 FE FE 0.00 40.870 6.824 -6.888 -LPJ S1 S S -2.00 42.830 5.709 -6.551 -LPJ S2A S S -2.00 43.712 8.758 -8.499 -LPJ S4A S S -2.00 40.483 7.018 -9.116 -LPJ S3A S S -2.00 41.006 8.901 -5.956 -LPJ FE6 FE FE 0.00 43.321 3.198 -5.005 -LPJ FE7 FE FE 0.00 43.130 4.554 -2.798 -LPJ FE8 FE FE 0.00 43.961 6.112 -4.612 -LPJ S2B S S -2.00 41.502 3.209 -3.631 -LPJ S3B S S -2.00 45.058 4.231 -3.971 -LPJ S4B S S -2.00 42.488 6.733 -2.987 +LPJ FE2 FE2 FE FE 0.00 42.510 6.963 -8.460 +LPJ FE3 FE3 FE FE 0.00 41.470 9.103 -8.371 +LPJ FE4 FE4 FE FE 0.00 40.778 6.689 -6.849 +LPJ S1 S1 S S -2.00 42.881 5.571 -6.705 +LPJ S2A S2A S S -2.00 43.808 8.804 -8.742 +LPJ S4A S4A S S -2.00 40.421 7.115 -9.170 +LPJ S3A S3A S S -2.00 41.324 8.813 -6.064 +LPJ FE6 FE6 FE FE 0.00 43.446 3.293 -4.869 +LPJ FE7 FE7 FE FE 0.00 43.186 4.552 -2.557 +LPJ FE8 FE8 FE FE 0.00 43.735 5.714 -4.542 +LPJ S2B S2B S S -2.00 41.474 3.395 -3.750 +LPJ S3B S3B S S -2.00 45.248 4.186 -3.816 +LPJ S4B S4B S S -2.00 42.579 6.827 -2.937 loop_ _chem_comp_bond.comp_id @@ -42,34 +43,34 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LPJ FE2 S1 SING 2.28 0.04 2.28 0.04 -LPJ FE2 S2A SING 2.28 0.04 2.28 0.04 -LPJ FE2 S4A SING 2.27 0.04 2.27 0.04 -LPJ FE3 S2A SING 2.28 0.04 2.28 0.04 -LPJ FE3 S4A SING 2.28 0.04 2.28 0.04 -LPJ FE3 S3A SING 2.27 0.04 2.27 0.04 -LPJ FE4 S1 SING 2.28 0.04 2.28 0.04 -LPJ FE4 S4A SING 2.27 0.04 2.27 0.04 -LPJ FE4 S3A SING 2.28 0.04 2.28 0.04 -LPJ S1 FE8 SING 2.28 0.04 2.28 0.04 -LPJ FE6 S2B SING 2.28 0.04 2.28 0.04 -LPJ FE6 S3B SING 2.27 0.04 2.27 0.04 -LPJ FE7 S2B SING 2.27 0.04 2.27 0.04 -LPJ FE7 S3B SING 2.28 0.04 2.28 0.04 -LPJ FE7 S4B SING 2.28 0.04 2.28 0.04 -LPJ FE8 S3B SING 2.27 0.04 2.27 0.04 -LPJ FE8 S4B SING 2.28 0.04 2.28 0.04 +LPJ FE2 S1 SING 2.33 0.1 2.33 0.1 +LPJ FE2 S2A SING 2.33 0.1 2.33 0.1 +LPJ FE2 S4A SING 2.33 0.1 2.33 0.1 +LPJ FE3 S2A SING 2.33 0.1 2.33 0.1 +LPJ FE3 S4A SING 2.33 0.1 2.33 0.1 +LPJ FE3 S3A SING 2.33 0.1 2.33 0.1 +LPJ FE4 S1 SING 2.33 0.1 2.33 0.1 +LPJ FE4 S4A SING 2.33 0.1 2.33 0.1 +LPJ FE4 S3A SING 2.33 0.1 2.33 0.1 +LPJ S1 FE8 SING 2.33 0.1 2.33 0.1 +LPJ FE6 S2B SING 2.33 0.1 2.33 0.1 +LPJ FE6 S3B SING 2.33 0.1 2.33 0.1 +LPJ FE7 S2B SING 2.33 0.1 2.33 0.1 +LPJ FE7 S3B SING 2.33 0.1 2.33 0.1 +LPJ FE7 S4B SING 2.33 0.1 2.33 0.1 +LPJ FE8 S3B SING 2.33 0.1 2.33 0.1 +LPJ FE8 S4B SING 2.33 0.1 2.33 0.1 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LPJ acedrg 302 'dictionary generator' +LPJ acedrg 311 'dictionary generator' LPJ 'acedrg_database' 12 'data source' LPJ rdkit 2019.09.1 'Chemoinformatics tool' -LPJ servalcat 0.4.92 'optimization tool' -LPJ metalCoord 0.1.51 'metal coordination analysis' +LPJ metalCoord 0.1.63 'metal coordination analysis' +LPJ servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -78,19 +79,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LPJ S2A FE2 S4A 109.495 7.609 -LPJ S2A FE2 S1 109.495 7.609 -LPJ S4A FE2 S1 109.495 7.609 -LPJ S2A FE3 S3A 109.495 7.609 -LPJ S2A FE3 S4A 109.495 7.609 -LPJ S3A FE3 S4A 109.495 7.609 -LPJ S3A FE4 S4A 109.495 7.609 -LPJ S3A FE4 S1 109.495 7.609 -LPJ S4A FE4 S1 109.495 7.609 -LPJ S2B FE6 S3B 109.495 7.609 -LPJ S4B FE7 S2B 109.495 7.609 -LPJ S4B FE7 S3B 109.495 7.609 -LPJ S2B FE7 S3B 109.495 7.609 -LPJ S1 FE8 S3B 109.495 7.609 -LPJ S1 FE8 S4B 109.495 7.609 -LPJ S3B FE8 S4B 109.495 7.609 +LPJ S1 FE2 S2A 120.0 5.0 +LPJ S1 FE2 S4A 120.0 5.0 +LPJ S2A FE2 S4A 120.0 5.0 +LPJ S2A FE3 S4A 101.53 5.0 +LPJ S2A FE3 S3A 101.54 5.0 +LPJ S4A FE3 S3A 101.54 5.0 +LPJ S1 FE4 S4A 101.54 5.0 +LPJ S1 FE4 S3A 101.53 5.0 +LPJ S4A FE4 S3A 101.54 5.0 +LPJ S2B FE6 S3B 120.0 5.0 +LPJ S2B FE7 S3B 101.53 5.0 +LPJ S2B FE7 S4B 101.54 5.0 +LPJ S3B FE7 S4B 101.54 5.0 +LPJ S1 FE8 S3B 120.0 5.0 +LPJ S1 FE8 S4B 120.0 5.0 +LPJ S3B FE8 S4B 120.0 5.0 diff --git a/l/LPT_LPT.cif b/l/LPT_LPT.cif index a8d7855799..a24f21a787 100644 --- a/l/LPT_LPT.cif +++ b/l/LPT_LPT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level LPT LPT "CIS-(AMMINE)(CYCLOHEXYLAMINE)PLATINUM(II) COMPLEX" NON-POLYMER 24 8 . data_comp_LPT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LPT PT PT PT PT 0.00 23.309 28.583 30.107 -LPT C8 C8 C CH2 0 23.874 27.913 34.338 -LPT C7 C7 C CH2 0 22.947 27.336 35.417 -LPT C6 C6 C CH2 0 22.482 25.916 35.080 -LPT C5 C5 C CH2 0 21.906 25.799 33.661 -LPT C4 C4 C CH2 0 22.841 26.398 32.602 -LPT C3 C3 C CH1 0 23.266 27.827 32.938 -LPT N2 N2 N N32 0 24.201 28.371 31.912 -LPT N1 N1 N N33 0 22.216 30.158 30.752 -LPT H81 H81 H H 0 24.729 27.425 34.350 -LPT H82 H82 H H 0 24.063 28.855 34.547 -LPT H71 H71 H H 0 22.162 27.918 35.516 -LPT H72 H72 H H 0 23.423 27.323 36.276 -LPT H61 H61 H H 0 21.797 25.642 35.727 -LPT H62 H62 H H 0 23.242 25.300 35.169 -LPT H51 H51 H H 0 21.038 26.259 33.626 -LPT H52 H52 H H 0 21.751 24.851 33.454 -LPT H41 H41 H H 0 22.382 26.395 31.732 -LPT H42 H42 H H 0 23.643 25.833 32.520 -LPT H3 H3 H H 0 22.451 28.405 32.919 -LPT HN21 HN21 H H 0 24.455 29.197 32.116 -LPT HN22 HN22 H H 0 24.934 27.875 31.822 -LPT HN11 HN11 H H 0 21.377 29.904 30.950 -LPT HN12 HN12 H H 0 22.170 30.794 30.119 -LPT HN13 HN13 H H 0 22.574 30.526 31.488 +LPT PT PT PT PT 0.00 23.488 28.205 29.936 +LPT C8 C8 C CH2 0 23.778 27.978 34.315 +LPT C7 C7 C CH2 0 22.964 27.294 35.422 +LPT C6 C6 C CH2 0 22.623 25.843 35.076 +LPT C5 C5 C CH2 0 21.970 25.712 33.694 +LPT C4 C4 C CH2 0 22.793 26.401 32.597 +LPT C3 C3 C CH1 0 23.134 27.852 32.934 +LPT N2 N2 N N32 1 24.007 28.455 31.885 +LPT N1 N1 N N33 1 22.004 29.572 29.908 +LPT H81 H81 H H 0 24.679 27.582 34.286 +LPT H82 H82 H H 0 23.879 28.932 34.534 +LPT H71 H71 H H 0 22.133 27.796 35.570 +LPT H72 H72 H H 0 23.480 27.313 36.258 +LPT H61 H61 H H 0 22.011 25.486 35.755 +LPT H62 H62 H H 0 23.444 25.304 35.097 +LPT H51 H51 H H 0 21.071 26.108 33.722 +LPT H52 H52 H H 0 21.873 24.761 33.473 +LPT H41 H41 H H 0 22.283 26.379 31.757 +LPT H42 H42 H H 0 23.628 25.900 32.455 +LPT H3 H3 H H 0 22.283 28.376 32.942 +LPT HN21 HN21 H H 0 24.064 29.334 32.004 +LPT HN22 HN22 H H 0 24.834 28.131 31.925 +LPT HN11 HN11 H H 0 21.216 29.192 30.109 +LPT HN12 HN12 H H 0 21.932 29.946 29.094 +LPT HN13 HN13 H H 0 22.157 30.227 30.502 loop_ _chem_comp_tree.comp_id @@ -119,8 +118,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LPT N2 PT SING n 2.02 0.03 2.02 0.03 -LPT N1 PT SING n 2.02 0.03 2.02 0.03 +LPT N2 PT SINGLE n 2.02 0.03 2.02 0.03 +LPT N1 PT SINGLE n 2.02 0.03 2.02 0.03 LPT C8 C7 SINGLE n 1.527 0.0109 1.527 0.0109 LPT C8 C3 SINGLE n 1.519 0.0100 1.519 0.0100 LPT C7 C6 SINGLE n 1.514 0.0182 1.514 0.0182 @@ -200,7 +199,7 @@ LPT HN21 N2 HN22 108.175 3.00 LPT HN11 N1 HN12 107.512 3.00 LPT HN11 N1 HN13 107.512 3.00 LPT HN12 N1 HN13 107.512 3.00 -LPT N2 PT N1 90.006 6.276 +LPT N2 PT N1 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -212,13 +211,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LPT sp3_sp3_1 C6 C7 C8 C3 60.000 10.0 3 -LPT sp3_sp3_52 N2 C3 C8 C7 -60.000 10.0 3 -LPT sp3_sp3_10 C5 C6 C7 C8 -60.000 10.0 3 -LPT sp3_sp3_19 C4 C5 C6 C7 60.000 10.0 3 -LPT sp3_sp3_28 C3 C4 C5 C6 -60.000 10.0 3 -LPT sp3_sp3_40 N2 C3 C4 C5 -60.000 10.0 3 -LPT sp3_sp3_57 C8 C3 N2 HN21 60.000 10.0 3 +LPT sp3_sp3_1 C6 C7 C8 C3 60.000 10.0 3 +LPT sp3_sp3_2 N2 C3 C8 C7 -60.000 10.0 3 +LPT sp3_sp3_3 C5 C6 C7 C8 -60.000 10.0 3 +LPT sp3_sp3_4 C4 C5 C6 C7 60.000 10.0 3 +LPT sp3_sp3_5 C3 C4 C5 C6 -60.000 10.0 3 +LPT sp3_sp3_6 N2 C3 C4 C5 -60.000 10.0 3 +LPT sp3_sp3_7 C8 C3 N2 HN21 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -247,14 +246,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LPT acedrg 290 "dictionary generator" -LPT acedrg_database 12 "data source" -LPT rdkit 2019.09.1 "Chemoinformatics tool" -LPT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LPT servalcat 0.4.62 'optimization tool' +LPT acedrg 311 'dictionary generator' +LPT 'acedrg_database' 12 'data source' +LPT rdkit 2019.09.1 'Chemoinformatics tool' +LPT servalcat 0.4.93 'optimization tool' +LPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LRU.cif b/l/LRU.cif index b89d8b1b63..288a5aaae9 100644 --- a/l/LRU.cif +++ b/l/LRU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level LRU LRU "LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II)" NON-POLYMER 48 29 . data_comp_LRU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LRU RU RU RU RU 1.00 18.980 11.092 16.864 -LRU N2 N2 N NRD6 0 18.583 13.042 17.365 -LRU C3 C3 C CR16 0 17.881 13.958 16.683 -LRU C4 C4 C CR16 0 18.268 15.270 16.547 -LRU C5 C5 C CR16 0 19.436 15.670 17.146 -LRU C6 C6 C CR16 0 20.180 14.751 17.855 -LRU C7 C7 C CR6 0 19.725 13.441 17.958 -LRU C8 C8 C CR6 0 20.480 12.399 18.710 -LRU C9 C9 C CR16 0 20.963 12.621 19.995 -LRU C10 C10 C CR16 0 21.653 11.615 20.640 -LRU C11 C11 C CR16 0 21.835 10.413 20.006 -LRU C12 C12 C CR16 0 21.324 10.257 18.740 -LRU N13 N13 N NRD6 0 20.645 11.215 18.089 -LRU N26 N26 N NRD6 0 17.732 10.472 18.388 -LRU C27 C27 C CR16 0 17.360 11.067 19.532 -LRU C28 C28 C CR16 0 17.256 10.408 20.734 -LRU C29 C29 C CR16 0 17.536 9.065 20.768 -LRU C30 C30 C CR16 0 17.915 8.425 19.607 -LRU C31 C31 C CR6 0 17.995 9.153 18.426 -LRU C32 C32 C CR6 0 18.398 8.521 17.141 -LRU C33 C33 C CR16 0 17.748 7.397 16.645 -LRU C34 C34 C CR16 0 18.163 6.852 15.449 -LRU C35 C35 C CR16 0 19.202 7.437 14.770 -LRU C36 C36 C CR16 0 19.796 8.550 15.316 -LRU N37 N37 N NRD6 0 19.414 9.104 16.476 -LRU CG CG C CR15 0 19.304 11.873 14.207 -LRU CD2 CD2 C CR15 0 19.985 12.381 13.171 -LRU ND1 ND1 N NRD5 -1 20.157 11.703 15.262 -LRU CE1 CE1 C CR15 0 21.361 12.124 14.817 -LRU NE2 NE2 N NRD5 0 21.291 12.548 13.537 -LRU H1 H1 H H 0 17.078 13.681 16.270 -LRU H2 H2 H H 0 17.743 15.879 16.054 -LRU H3 H3 H H 0 19.729 16.563 17.071 -LRU H4 H4 H H 0 20.985 15.012 18.275 -LRU H5 H5 H H 0 20.832 13.455 20.417 -LRU H6 H6 H H 0 21.992 11.753 21.509 -LRU H7 H7 H H 0 22.301 9.709 20.427 -LRU H8 H8 H H 0 21.449 9.430 18.304 -LRU H9 H9 H H 0 17.170 11.991 19.508 -LRU H10 H10 H H 0 16.997 10.869 21.515 -LRU H11 H11 H H 0 17.472 8.585 21.577 -LRU H12 H12 H H 0 18.109 7.502 19.611 -LRU H13 H13 H H 0 17.036 7.007 17.128 -LRU H14 H14 H H 0 17.735 6.088 15.101 -LRU H15 H15 H H 0 19.502 7.084 13.948 -LRU H16 H16 H H 0 20.510 8.954 14.849 -LRU H17 H17 H H 0 18.385 11.667 14.211 -LRU H18 H18 H H 0 19.623 12.590 12.327 -LRU H19 H19 H H 0 22.146 12.123 15.333 +LRU RU RU RU RU 1.00 18.881 11.156 16.914 +LRU N2 N2 N NRD6 1 18.790 13.049 17.492 +LRU C3 C3 C CR16 0 17.878 13.958 17.123 +LRU C4 C4 C CR16 0 17.892 15.264 17.549 +LRU C5 C5 C CR16 0 18.893 15.661 18.397 +LRU C6 C6 C CR16 0 19.848 14.748 18.796 +LRU C7 C7 C CR6 0 19.777 13.433 18.326 +LRU C8 C8 C CR6 0 20.755 12.355 18.690 +LRU C9 C9 C CR16 0 21.851 12.549 19.536 +LRU C10 C10 C CR16 0 22.692 11.490 19.808 +LRU C11 C11 C CR16 0 22.440 10.266 19.245 +LRU C12 C12 C CR16 0 21.348 10.138 18.423 +LRU N13 N13 N NRD6 1 20.512 11.148 18.134 +LRU N26 N26 N NRD6 1 17.751 10.468 18.440 +LRU C27 C27 C CR16 0 17.150 11.163 19.421 +LRU C28 C28 C CR16 0 16.428 10.582 20.433 +LRU C29 C29 C CR16 0 16.309 9.218 20.448 +LRU C30 C30 C CR16 0 16.911 8.472 19.457 +LRU C31 C31 C CR6 0 17.634 9.121 18.449 +LRU C32 C32 C CR6 0 18.327 8.403 17.326 +LRU C33 C33 C CR16 0 18.300 7.014 17.159 +LRU C34 C34 C CR16 0 18.966 6.445 16.094 +LRU C35 C35 C CR16 0 19.643 7.248 15.215 +LRU C36 C36 C CR16 0 19.634 8.604 15.429 +LRU N37 N37 N NRD6 1 18.996 9.192 16.455 +LRU CG CG C CR15 0 19.596 12.381 14.158 +LRU CD2 CD2 C CR15 0 20.634 12.689 13.369 +LRU ND1 ND1 N NRD5 -1 20.060 11.780 15.296 +LRU CE1 CE1 C CR15 0 21.403 11.742 15.152 +LRU NE2 NE2 N NRD5 0 21.789 12.292 13.981 +LRU H1 H1 H H 0 17.189 13.682 16.539 +LRU H2 H2 H H 0 17.229 15.871 17.264 +LRU H3 H3 H H 0 18.930 16.551 18.707 +LRU H4 H4 H H 0 20.537 15.016 19.378 +LRU H5 H5 H H 0 22.020 13.391 19.921 +LRU H6 H6 H H 0 23.434 11.609 20.378 +LRU H7 H7 H H 0 23.002 9.529 19.417 +LRU H8 H8 H H 0 21.177 9.296 18.035 +LRU H9 H9 H H 0 17.230 12.101 19.413 +LRU H10 H10 H H 0 16.024 11.111 21.102 +LRU H11 H11 H H 0 15.819 8.790 21.131 +LRU H12 H12 H H 0 16.831 7.535 19.465 +LRU H13 H13 H H 0 17.834 6.464 17.763 +LRU H14 H14 H H 0 18.954 5.510 15.972 +LRU H15 H15 H H 0 20.105 6.880 14.480 +LRU H16 H16 H H 0 20.100 9.153 14.823 +LRU H17 H17 H H 0 18.690 12.551 13.964 +LRU H18 H18 H H 0 20.578 13.111 12.529 +LRU H19 H19 H H 0 21.994 11.380 15.785 loop_ _chem_comp_tree.comp_id @@ -219,11 +218,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LRU ND1 RU SING n 2.07 0.06 2.07 0.06 -LRU N37 RU SING n 2.07 0.06 2.07 0.06 -LRU RU N2 SING n 2.07 0.06 2.07 0.06 -LRU RU N13 SING n 2.07 0.06 2.07 0.06 -LRU RU N26 SING n 2.07 0.06 2.07 0.06 +LRU ND1 RU SINGLE n 2.07 0.06 2.07 0.06 +LRU N37 RU SINGLE n 2.07 0.06 2.07 0.06 +LRU RU N2 SINGLE n 2.07 0.06 2.07 0.06 +LRU RU N13 SINGLE n 2.07 0.06 2.07 0.06 +LRU RU N26 SINGLE n 2.07 0.06 2.07 0.06 LRU CD2 NE2 SINGLE y 1.369 0.0200 1.369 0.0200 LRU CG CD2 DOUBLE y 1.345 0.0182 1.345 0.0182 LRU CE1 NE2 DOUBLE y 1.348 0.0131 1.348 0.0131 @@ -282,91 +281,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -LRU C3 N2 C7 117.421 1.50 -LRU N2 C3 C4 123.665 1.50 -LRU N2 C3 H1 117.868 1.86 -LRU C4 C3 H1 118.470 1.50 -LRU C3 C4 C5 118.494 1.50 -LRU C3 C4 H2 120.683 1.50 -LRU C5 C4 H2 120.818 1.50 -LRU C4 C5 C6 119.277 1.50 -LRU C4 C5 H3 120.455 1.50 -LRU C6 C5 H3 120.268 1.50 -LRU C7 C6 C5 119.060 1.50 -LRU C7 C6 H4 120.367 1.50 -LRU C5 C6 H4 120.573 1.50 -LRU N2 C7 C8 116.581 1.50 -LRU N2 C7 C6 122.085 1.50 -LRU C8 C7 C6 121.334 1.50 -LRU N13 C8 C7 116.581 1.50 -LRU N13 C8 C9 122.085 1.50 -LRU C7 C8 C9 121.334 1.50 -LRU C8 C9 C10 119.060 1.50 -LRU C8 C9 H5 120.367 1.50 -LRU C10 C9 H5 120.573 1.50 -LRU C11 C10 C9 119.277 1.50 -LRU C11 C10 H6 120.455 1.50 -LRU C9 C10 H6 120.268 1.50 -LRU C12 C11 C10 118.494 1.50 -LRU C12 C11 H7 120.683 1.50 -LRU C10 C11 H7 120.818 1.50 -LRU N13 C12 C11 123.665 1.50 -LRU N13 C12 H8 117.868 1.86 -LRU C11 C12 H8 118.470 1.50 -LRU C12 N13 C8 117.421 1.50 -LRU C31 N26 C27 117.421 1.50 -LRU N26 C27 C28 123.665 1.50 -LRU N26 C27 H9 117.868 1.86 -LRU C28 C27 H9 118.470 1.50 -LRU C27 C28 C29 118.494 1.50 -LRU C27 C28 H10 120.683 1.50 -LRU C29 C28 H10 120.818 1.50 -LRU C30 C29 C28 119.277 1.50 -LRU C30 C29 H11 120.268 1.50 -LRU C28 C29 H11 120.455 1.50 -LRU C31 C30 C29 119.060 1.50 -LRU C31 C30 H12 120.367 1.50 -LRU C29 C30 H12 120.573 1.50 -LRU C32 C31 N26 116.581 1.50 -LRU C32 C31 C30 121.334 1.50 -LRU N26 C31 C30 122.085 1.50 -LRU N37 C32 C33 122.085 1.50 -LRU N37 C32 C31 116.581 1.50 -LRU C33 C32 C31 121.334 1.50 -LRU C34 C33 C32 119.060 1.50 -LRU C34 C33 H13 120.573 1.50 -LRU C32 C33 H13 120.367 1.50 -LRU C35 C34 C33 119.277 1.50 -LRU C35 C34 H14 120.455 1.50 -LRU C33 C34 H14 120.268 1.50 -LRU C36 C35 C34 118.494 1.50 -LRU C36 C35 H15 120.683 1.50 -LRU C34 C35 H15 120.818 1.50 -LRU C35 C36 N37 123.665 1.50 -LRU C35 C36 H16 118.470 1.50 -LRU N37 C36 H16 117.868 1.86 -LRU C36 N37 C32 117.421 1.50 -LRU CD2 CG ND1 110.142 3.00 -LRU CD2 CG H17 125.351 1.50 -LRU ND1 CG H17 124.507 2.79 -LRU NE2 CD2 CG 110.142 3.00 -LRU NE2 CD2 H18 124.507 2.79 -LRU CG CD2 H18 125.351 1.50 -LRU CG ND1 CE1 104.411 3.00 -LRU NE2 CE1 ND1 110.895 1.58 -LRU NE2 CE1 H19 124.553 1.50 -LRU ND1 CE1 H19 124.553 1.50 -LRU CD2 NE2 CE1 104.411 3.00 -LRU ND1 RU N37 90.003 2.689 -LRU ND1 RU N2 90.003 2.689 -LRU ND1 RU N13 90.003 2.689 -LRU ND1 RU N26 180.0 3.121 -LRU N37 RU N2 180.0 3.121 -LRU N37 RU N13 90.003 2.689 -LRU N37 RU N26 90.003 2.689 -LRU N2 RU N13 90.003 2.689 -LRU N2 RU N26 90.003 2.689 -LRU N13 RU N26 90.003 2.689 +LRU RU ND1 CG 127.7945 5.0 +LRU RU ND1 CE1 127.7945 5.0 +LRU RU N37 C36 121.2895 5.0 +LRU RU N37 C32 121.2895 5.0 +LRU RU N2 C3 121.2895 5.0 +LRU RU N2 C7 121.2895 5.0 +LRU RU N13 C12 121.2895 5.0 +LRU RU N13 C8 121.2895 5.0 +LRU RU N26 C31 121.2895 5.0 +LRU RU N26 C27 121.2895 5.0 +LRU C3 N2 C7 117.421 1.50 +LRU N2 C3 C4 123.665 1.50 +LRU N2 C3 H1 117.868 1.86 +LRU C4 C3 H1 118.470 1.50 +LRU C3 C4 C5 118.494 1.50 +LRU C3 C4 H2 120.683 1.50 +LRU C5 C4 H2 120.818 1.50 +LRU C4 C5 C6 119.277 1.50 +LRU C4 C5 H3 120.455 1.50 +LRU C6 C5 H3 120.268 1.50 +LRU C7 C6 C5 119.060 1.50 +LRU C7 C6 H4 120.367 1.50 +LRU C5 C6 H4 120.573 1.50 +LRU N2 C7 C8 116.581 1.50 +LRU N2 C7 C6 122.085 1.50 +LRU C8 C7 C6 121.334 1.50 +LRU N13 C8 C7 116.581 1.50 +LRU N13 C8 C9 122.085 1.50 +LRU C7 C8 C9 121.334 1.50 +LRU C8 C9 C10 119.060 1.50 +LRU C8 C9 H5 120.367 1.50 +LRU C10 C9 H5 120.573 1.50 +LRU C11 C10 C9 119.277 1.50 +LRU C11 C10 H6 120.455 1.50 +LRU C9 C10 H6 120.268 1.50 +LRU C12 C11 C10 118.494 1.50 +LRU C12 C11 H7 120.683 1.50 +LRU C10 C11 H7 120.818 1.50 +LRU N13 C12 C11 123.665 1.50 +LRU N13 C12 H8 117.868 1.86 +LRU C11 C12 H8 118.470 1.50 +LRU C12 N13 C8 117.421 1.50 +LRU C31 N26 C27 117.421 1.50 +LRU N26 C27 C28 123.665 1.50 +LRU N26 C27 H9 117.868 1.86 +LRU C28 C27 H9 118.470 1.50 +LRU C27 C28 C29 118.494 1.50 +LRU C27 C28 H10 120.683 1.50 +LRU C29 C28 H10 120.818 1.50 +LRU C30 C29 C28 119.277 1.50 +LRU C30 C29 H11 120.268 1.50 +LRU C28 C29 H11 120.455 1.50 +LRU C31 C30 C29 119.060 1.50 +LRU C31 C30 H12 120.367 1.50 +LRU C29 C30 H12 120.573 1.50 +LRU C32 C31 N26 116.581 1.50 +LRU C32 C31 C30 121.334 1.50 +LRU N26 C31 C30 122.085 1.50 +LRU N37 C32 C33 122.085 1.50 +LRU N37 C32 C31 116.581 1.50 +LRU C33 C32 C31 121.334 1.50 +LRU C34 C33 C32 119.060 1.50 +LRU C34 C33 H13 120.573 1.50 +LRU C32 C33 H13 120.367 1.50 +LRU C35 C34 C33 119.277 1.50 +LRU C35 C34 H14 120.455 1.50 +LRU C33 C34 H14 120.268 1.50 +LRU C36 C35 C34 118.494 1.50 +LRU C36 C35 H15 120.683 1.50 +LRU C34 C35 H15 120.818 1.50 +LRU C35 C36 N37 123.665 1.50 +LRU C35 C36 H16 118.470 1.50 +LRU N37 C36 H16 117.868 1.86 +LRU C36 N37 C32 117.421 1.50 +LRU CD2 CG ND1 110.142 3.00 +LRU CD2 CG H17 125.351 1.50 +LRU ND1 CG H17 124.507 2.79 +LRU NE2 CD2 CG 110.142 3.00 +LRU NE2 CD2 H18 124.507 2.79 +LRU CG CD2 H18 125.351 1.50 +LRU CG ND1 CE1 104.411 3.00 +LRU NE2 CE1 ND1 110.895 1.58 +LRU NE2 CE1 H19 124.553 1.50 +LRU ND1 CE1 H19 124.553 1.50 +LRU CD2 NE2 CE1 104.411 3.00 +LRU ND1 RU N37 90.0 2.69 +LRU ND1 RU N2 90.0 2.69 +LRU ND1 RU N13 90.0 2.69 +LRU ND1 RU N26 180.0 3.12 +LRU N37 RU N2 180.0 3.12 +LRU N37 RU N13 90.0 2.69 +LRU N37 RU N26 90.0 2.69 +LRU N2 RU N13 90.0 2.69 +LRU N2 RU N26 90.0 2.69 +LRU N13 RU N26 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -378,114 +387,115 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LRU const_51 C4 C3 N2 C7 0.000 0.0 1 -LRU const_89 C6 C7 N2 C3 0.000 0.0 1 -LRU const_sp2_sp2_3 C11 C12 N13 C8 0.000 0.0 1 -LRU const_95 C28 C27 N26 C31 0.000 0.0 1 -LRU const_17 C30 C31 N26 C27 0.000 0.0 1 -LRU const_31 N26 C27 C28 C29 0.000 0.0 1 -LRU const_34 H9 C27 C28 H10 0.000 0.0 1 -LRU const_27 C27 C28 C29 C30 0.000 0.0 1 -LRU const_30 H10 C28 C29 H11 0.000 0.0 1 -LRU const_23 C28 C29 C30 C31 0.000 0.0 1 -LRU const_26 H11 C29 C30 H12 0.000 0.0 1 -LRU const_19 C29 C30 C31 N26 0.000 0.0 1 -LRU const_22 H12 C30 C31 C32 0.000 0.0 1 -LRU sp2_sp2_85 C30 C31 C32 C33 180.000 5.0 2 -LRU sp2_sp2_88 N26 C31 C32 N37 180.000 5.0 2 -LRU const_81 N37 C32 C33 C34 0.000 0.0 1 -LRU const_84 C31 C32 C33 H13 0.000 0.0 1 -LRU const_35 C33 C32 N37 C36 0.000 0.0 1 -LRU const_47 C32 C33 C34 C35 0.000 0.0 1 -LRU const_50 H13 C33 C34 H14 0.000 0.0 1 -LRU const_53 N2 C3 C4 C5 0.000 0.0 1 -LRU const_56 H1 C3 C4 H2 0.000 0.0 1 -LRU const_43 C33 C34 C35 C36 0.000 0.0 1 -LRU const_46 H14 C34 C35 H15 0.000 0.0 1 -LRU const_39 C34 C35 C36 N37 0.000 0.0 1 -LRU const_42 H15 C35 C36 H16 0.000 0.0 1 -LRU const_37 C35 C36 N37 C32 0.000 0.0 1 -LRU const_69 NE2 CD2 CG ND1 0.000 0.0 1 -LRU const_72 H18 CD2 CG H17 0.000 0.0 1 -LRU const_79 CD2 CG ND1 CE1 0.000 0.0 1 -LRU const_73 CG CD2 NE2 CE1 0.000 0.0 1 -LRU const_77 NE2 CE1 ND1 CG 0.000 0.0 1 -LRU const_75 ND1 CE1 NE2 CD2 0.000 0.0 1 -LRU const_57 C3 C4 C5 C6 0.000 0.0 1 -LRU const_60 H2 C4 C5 H3 0.000 0.0 1 -LRU const_61 C4 C5 C6 C7 0.000 0.0 1 -LRU const_64 H3 C5 C6 H4 0.000 0.0 1 -LRU const_65 C5 C6 C7 N2 0.000 0.0 1 -LRU const_68 H4 C6 C7 C8 0.000 0.0 1 -LRU sp2_sp2_91 C6 C7 C8 C9 180.000 5.0 2 -LRU sp2_sp2_94 N2 C7 C8 N13 180.000 5.0 2 -LRU const_sp2_sp2_1 C9 C8 N13 C12 0.000 0.0 1 -LRU const_97 N13 C8 C9 C10 0.000 0.0 1 -LRU const_100 C7 C8 C9 H5 0.000 0.0 1 -LRU const_13 C11 C10 C9 C8 0.000 0.0 1 -LRU const_16 H6 C10 C9 H5 0.000 0.0 1 -LRU const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 -LRU const_12 H6 C10 C11 H7 0.000 0.0 1 -LRU const_sp2_sp2_5 C10 C11 C12 N13 0.000 0.0 1 -LRU const_sp2_sp2_8 H7 C11 C12 H8 0.000 0.0 1 +LRU const_0 C4 C3 N2 C7 0.000 0.0 1 +LRU const_1 C8 C7 N2 C3 180.000 0.0 1 +LRU const_2 C11 C12 N13 C8 0.000 0.0 1 +LRU const_3 C28 C27 N26 C31 0.000 0.0 1 +LRU const_4 C32 C31 N26 C27 180.000 0.0 1 +LRU const_5 N26 C27 C28 C29 0.000 0.0 1 +LRU const_6 C27 C28 C29 C30 0.000 0.0 1 +LRU const_7 C28 C29 C30 C31 0.000 0.0 1 +LRU const_8 C29 C30 C31 C32 180.000 0.0 1 +LRU sp2_sp2_1 N26 C31 C32 N37 180.000 5.0 2 +LRU const_9 N37 C32 C33 C34 0.000 0.0 1 +LRU const_10 C33 C32 N37 C36 0.000 0.0 1 +LRU const_11 C32 C33 C34 C35 0.000 0.0 1 +LRU const_12 N2 C3 C4 C5 0.000 0.0 1 +LRU const_13 C33 C34 C35 C36 0.000 0.0 1 +LRU const_14 C34 C35 C36 N37 0.000 0.0 1 +LRU const_15 C35 C36 N37 C32 0.000 0.0 1 +LRU const_16 NE2 CD2 CG ND1 0.000 0.0 1 +LRU const_17 CD2 CG ND1 CE1 0.000 0.0 1 +LRU const_18 CG CD2 NE2 CE1 0.000 0.0 1 +LRU const_19 NE2 CE1 ND1 CG 0.000 0.0 1 +LRU const_20 ND1 CE1 NE2 CD2 0.000 0.0 1 +LRU const_21 C3 C4 C5 C6 0.000 0.0 1 +LRU const_22 C4 C5 C6 C7 0.000 0.0 1 +LRU const_23 C5 C6 C7 N2 0.000 0.0 1 +LRU sp2_sp2_2 N2 C7 C8 N13 180.000 5.0 2 +LRU const_24 C7 C8 N13 C12 180.000 0.0 1 +LRU const_25 N13 C8 C9 C10 0.000 0.0 1 +LRU const_26 C11 C10 C9 C8 0.000 0.0 1 +LRU const_27 C9 C10 C11 C12 0.000 0.0 1 +LRU const_28 C10 C11 C12 N13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -LRU plan-1 C3 0.020 -LRU plan-1 C4 0.020 -LRU plan-1 C5 0.020 -LRU plan-1 C6 0.020 -LRU plan-1 C7 0.020 -LRU plan-1 C8 0.020 -LRU plan-1 H1 0.020 -LRU plan-1 H2 0.020 -LRU plan-1 H3 0.020 -LRU plan-1 H4 0.020 -LRU plan-1 N2 0.020 -LRU plan-2 C10 0.020 -LRU plan-2 C11 0.020 -LRU plan-2 C12 0.020 -LRU plan-2 C7 0.020 -LRU plan-2 C8 0.020 -LRU plan-2 C9 0.020 -LRU plan-2 H5 0.020 -LRU plan-2 H6 0.020 -LRU plan-2 H7 0.020 -LRU plan-2 H8 0.020 -LRU plan-2 N13 0.020 -LRU plan-3 C27 0.020 -LRU plan-3 C28 0.020 -LRU plan-3 C29 0.020 -LRU plan-3 C30 0.020 -LRU plan-3 C31 0.020 -LRU plan-3 C32 0.020 -LRU plan-3 H10 0.020 -LRU plan-3 H11 0.020 -LRU plan-3 H12 0.020 -LRU plan-3 H9 0.020 -LRU plan-3 N26 0.020 -LRU plan-4 C31 0.020 -LRU plan-4 C32 0.020 -LRU plan-4 C33 0.020 -LRU plan-4 C34 0.020 -LRU plan-4 C35 0.020 -LRU plan-4 C36 0.020 -LRU plan-4 H13 0.020 -LRU plan-4 H14 0.020 -LRU plan-4 H15 0.020 -LRU plan-4 H16 0.020 -LRU plan-4 N37 0.020 -LRU plan-5 CD2 0.020 -LRU plan-5 CE1 0.020 -LRU plan-5 CG 0.020 -LRU plan-5 H17 0.020 -LRU plan-5 H18 0.020 -LRU plan-5 H19 0.020 -LRU plan-5 ND1 0.020 -LRU plan-5 NE2 0.020 +LRU plan-6 RU 0.060 +LRU plan-6 ND1 0.060 +LRU plan-6 CG 0.060 +LRU plan-6 CE1 0.060 +LRU plan-7 RU 0.060 +LRU plan-7 N37 0.060 +LRU plan-7 C36 0.060 +LRU plan-7 C32 0.060 +LRU plan-8 RU 0.060 +LRU plan-8 N2 0.060 +LRU plan-8 C3 0.060 +LRU plan-8 C7 0.060 +LRU plan-9 RU 0.060 +LRU plan-9 N13 0.060 +LRU plan-9 C12 0.060 +LRU plan-9 C8 0.060 +LRU plan-10 RU 0.060 +LRU plan-10 N26 0.060 +LRU plan-10 C31 0.060 +LRU plan-10 C27 0.060 +LRU plan-1 C3 0.020 +LRU plan-1 C4 0.020 +LRU plan-1 C5 0.020 +LRU plan-1 C6 0.020 +LRU plan-1 C7 0.020 +LRU plan-1 C8 0.020 +LRU plan-1 H1 0.020 +LRU plan-1 H2 0.020 +LRU plan-1 H3 0.020 +LRU plan-1 H4 0.020 +LRU plan-1 N2 0.020 +LRU plan-2 C10 0.020 +LRU plan-2 C11 0.020 +LRU plan-2 C12 0.020 +LRU plan-2 C7 0.020 +LRU plan-2 C8 0.020 +LRU plan-2 C9 0.020 +LRU plan-2 H5 0.020 +LRU plan-2 H6 0.020 +LRU plan-2 H7 0.020 +LRU plan-2 H8 0.020 +LRU plan-2 N13 0.020 +LRU plan-3 C27 0.020 +LRU plan-3 C28 0.020 +LRU plan-3 C29 0.020 +LRU plan-3 C30 0.020 +LRU plan-3 C31 0.020 +LRU plan-3 C32 0.020 +LRU plan-3 H10 0.020 +LRU plan-3 H11 0.020 +LRU plan-3 H12 0.020 +LRU plan-3 H9 0.020 +LRU plan-3 N26 0.020 +LRU plan-4 C31 0.020 +LRU plan-4 C32 0.020 +LRU plan-4 C33 0.020 +LRU plan-4 C34 0.020 +LRU plan-4 C35 0.020 +LRU plan-4 C36 0.020 +LRU plan-4 H13 0.020 +LRU plan-4 H14 0.020 +LRU plan-4 H15 0.020 +LRU plan-4 H16 0.020 +LRU plan-4 N37 0.020 +LRU plan-5 CD2 0.020 +LRU plan-5 CE1 0.020 +LRU plan-5 CG 0.020 +LRU plan-5 H17 0.020 +LRU plan-5 H18 0.020 +LRU plan-5 H19 0.020 +LRU plan-5 ND1 0.020 +LRU plan-5 NE2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -527,14 +537,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LRU acedrg 290 "dictionary generator" -LRU acedrg_database 12 "data source" -LRU rdkit 2019.09.1 "Chemoinformatics tool" -LRU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LRU servalcat 0.4.62 'optimization tool' +LRU acedrg 311 'dictionary generator' +LRU 'acedrg_database' 12 'data source' +LRU rdkit 2019.09.1 'Chemoinformatics tool' +LRU servalcat 0.4.93 'optimization tool' +LRU metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LSI.cif b/l/LSI.cif index 7fc72d3bbc..3ed04bfc5c 100644 --- a/l/LSI.cif +++ b/l/LSI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level LSI LSI "ruthenocenyl-7-aminodesacetoxycephalosporanic acid" NON-POLYMER 51 30 . data_comp_LSI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LSI RU RU RU RU 2.00 -29.962 17.368 -3.923 -LSI O67 O67 O O 0 -29.605 23.483 -7.400 -LSI C32 C32 C C 0 -30.527 22.805 -7.015 -LSI C31 C31 C CH1 0 -31.475 21.766 -7.632 -LSI C34 C34 C CH1 0 -32.322 21.990 -6.342 -LSI S49 S49 S S2 0 -32.729 20.556 -5.336 -LSI C50 C50 C CR6 0 -31.389 22.242 -3.449 -LSI C52 C52 C CH3 0 -30.919 22.287 -2.008 -LSI C51 C51 C CR6 0 -30.871 23.012 -4.455 -LSI C63 C63 C C 0 -29.997 24.256 -4.292 -LSI O65 O65 O O 0 -28.764 24.080 -4.260 -LSI O64 O64 O OC -1 -30.583 25.352 -4.203 -LSI N33 N33 N NR6 0 -31.150 22.672 -5.802 -LSI N30 N30 N NH1 0 -30.820 20.503 -7.907 -LSI C27 C27 C C 0 -31.418 19.428 -8.448 -LSI O29 O29 O O 0 -32.622 19.403 -8.701 -LSI C26 C26 C CH2 0 -30.536 18.236 -8.754 -LSI C25 C25 C CH2 0 -30.249 17.312 -7.571 -LSI C24 C24 C C 0 -28.870 17.472 -6.972 -LSI O28 O28 O O 0 -27.889 17.170 -7.634 -LSI C1 C1 C CH2 0 -32.505 21.234 -3.670 -LSI C11 C11 C CR15 0 -31.514 15.938 -4.462 -LSI C12 C12 C CR15 0 -32.123 17.105 -3.947 -LSI C13 C13 C CR15 0 -31.694 17.269 -2.610 -LSI C14 C14 C CR15 0 -30.818 16.204 -2.299 -LSI C15 C15 C CR15 -1 -30.706 15.382 -3.444 -LSI C16 C16 C CR15 0 -28.843 19.218 -3.706 -LSI C17 C17 C CR15 0 -29.275 19.107 -5.039 -LSI C18 C18 C CR5 -1 -28.699 17.964 -5.596 -LSI C19 C19 C CR15 0 -27.903 17.361 -4.620 -LSI C20 C20 C CR15 0 -27.987 18.129 -3.444 -LSI H1 H1 H H 0 -31.938 22.119 -8.446 -LSI H2 H2 H H 0 -33.097 22.590 -6.481 -LSI H3 H3 H H 0 -31.662 22.186 -1.396 -LSI H4 H4 H H 0 -30.485 23.129 -1.817 -LSI H5 H5 H H 0 -30.289 21.568 -1.866 -LSI H7 H7 H H 0 -29.966 20.437 -7.727 -LSI H8 H8 H H 0 -29.684 18.558 -9.111 -LSI H9 H9 H H 0 -30.965 17.704 -9.454 -LSI H10 H10 H H 0 -30.354 16.383 -7.867 -LSI H11 H11 H H 0 -30.917 17.473 -6.872 -LSI H12 H12 H H 0 -32.374 20.462 -3.076 -LSI H13 H13 H H 0 -33.343 21.670 -3.409 -LSI H14 H14 H H 0 -31.625 15.593 -5.330 -LSI H15 H15 H H 0 -32.714 17.669 -4.412 -LSI H16 H16 H H 0 -31.947 17.965 -2.030 -LSI H17 H17 H H 0 -30.384 16.068 -1.476 -LSI H18 H18 H H 0 -30.185 14.602 -3.516 -LSI H19 H19 H H 0 -29.083 19.896 -3.099 -LSI H20 H20 H H 0 -29.852 19.700 -5.484 -LSI H21 H21 H H 0 -27.400 16.572 -4.737 -LSI H22 H22 H H 0 -27.553 17.947 -2.629 +LSI RU RU RU RU 2.00 -30.931 16.790 -3.520 +LSI O67 O67 O O 0 -30.814 23.446 -8.880 +LSI C32 C32 C C 0 -30.900 22.949 -7.783 +LSI C31 C31 C CH1 0 -31.282 21.568 -7.235 +LSI C34 C34 C CH1 0 -31.097 22.215 -5.833 +LSI S49 S49 S S2 0 -29.792 21.595 -4.767 +LSI C50 C50 C CR6 0 -29.561 24.466 -4.637 +LSI C52 C52 C CH3 0 -29.018 25.621 -3.816 +LSI C51 C51 C CR6 0 -30.070 24.578 -5.918 +LSI C63 C63 C C 0 -29.997 25.821 -6.845 +LSI O65 O65 O O 0 -29.060 26.625 -6.667 +LSI O64 O64 O OC -1 -30.941 25.999 -7.640 +LSI N33 N33 N NR6 0 -30.616 23.407 -6.520 +LSI N30 N30 N NH1 0 -30.397 20.501 -7.659 +LSI C27 C27 C C 0 -30.751 19.206 -7.768 +LSI O29 O29 O O 0 -31.884 18.812 -7.483 +LSI C26 C26 C CH2 0 -29.709 18.236 -8.289 +LSI C25 C25 C CH2 0 -29.470 16.995 -7.428 +LSI C24 C24 C C 0 -28.942 17.268 -6.035 +LSI O28 O28 O O 0 -28.191 18.217 -5.861 +LSI C1 C1 C CH2 0 -29.475 23.146 -3.882 +LSI C11 C11 C CR15 0 -32.946 17.424 -4.039 +LSI C12 C12 C CR15 0 -32.954 16.896 -2.727 +LSI C13 C13 C CR15 0 -32.105 17.697 -1.929 +LSI C14 C14 C CR15 0 -31.573 18.720 -2.747 +LSI C15 C15 C CR15 -1 -32.092 18.551 -4.051 +LSI C16 C16 C CR15 0 -29.295 15.579 -2.765 +LSI C17 C17 C CR15 0 -28.774 16.580 -3.603 +LSI C18 C18 C CR5 -1 -29.285 16.398 -4.893 +LSI C19 C19 C CR15 0 -30.128 15.276 -4.856 +LSI C20 C20 C CR15 0 -30.139 14.767 -3.546 +LSI H1 H1 H H 0 -32.241 21.358 -7.426 +LSI H2 H2 H H 0 -31.950 22.356 -5.349 +LSI H3 H3 H H 0 -29.122 25.470 -2.866 +LSI H4 H4 H H 0 -29.497 26.428 -4.047 +LSI H5 H5 H H 0 -28.080 25.736 -4.021 +LSI H7 H7 H H 0 -29.573 20.715 -7.853 +LSI H8 H8 H H 0 -28.854 18.699 -8.392 +LSI H9 H9 H H 0 -29.985 17.933 -9.177 +LSI H10 H10 H H 0 -28.833 16.411 -7.893 +LSI H11 H11 H H 0 -30.315 16.504 -7.356 +LSI H12 H12 H H 0 -28.576 23.060 -3.496 +LSI H13 H13 H H 0 -30.115 23.188 -3.140 +LSI H14 H14 H H 0 -33.425 17.085 -4.775 +LSI H15 H15 H H 0 -33.439 16.144 -2.437 +LSI H16 H16 H H 0 -31.926 17.571 -1.014 +LSI H17 H17 H H 0 -30.977 19.394 -2.472 +LSI H18 H18 H H 0 -31.903 19.094 -4.795 +LSI H19 H19 H H 0 -29.115 15.472 -1.848 +LSI H20 H20 H H 0 -28.177 17.263 -3.344 +LSI H21 H21 H H 0 -30.608 14.921 -5.586 +LSI H22 H22 H H 0 -30.625 14.019 -3.245 loop_ _chem_comp_tree.comp_id @@ -211,16 +210,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LSI RU C11 SING n 2.18 0.03 2.18 0.03 -LSI RU C12 SING n 2.18 0.03 2.18 0.03 -LSI RU C13 SING n 2.18 0.03 2.18 0.03 -LSI RU C14 SING n 2.18 0.03 2.18 0.03 -LSI RU C15 SING n 2.18 0.03 2.18 0.03 -LSI RU C16 SING n 2.18 0.03 2.18 0.03 -LSI RU C17 SING n 2.18 0.03 2.18 0.03 -LSI RU C18 SING n 2.18 0.03 2.18 0.03 -LSI RU C19 SING n 2.18 0.03 2.18 0.03 -LSI RU C20 SING n 2.18 0.03 2.18 0.03 +LSI RU C11 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C12 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C13 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C14 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C15 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C16 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C17 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C18 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C19 SINGLE n 2.18 0.03 2.18 0.03 +LSI RU C20 SINGLE n 2.18 0.03 2.18 0.03 LSI O67 C32 DOUBLE n 1.207 0.0129 1.207 0.0129 LSI C32 C31 SINGLE n 1.532 0.0188 1.532 0.0188 LSI C32 N33 SINGLE n 1.371 0.0104 1.371 0.0104 @@ -373,51 +372,51 @@ LSI C20 C19 H21 126.343 2.30 LSI C16 C20 C19 108.006 1.50 LSI C16 C20 H22 125.997 2.30 LSI C19 C20 H22 125.997 2.30 -LSI C13 RU C12 38.456 3.598 -LSI C13 RU C14 38.456 3.598 -LSI C13 RU C15 64.366 3.069 -LSI C13 RU C20 126.204 5.731 -LSI C13 RU C11 64.366 3.069 -LSI C13 RU C16 112.144 3.895 -LSI C13 RU C17 126.204 5.731 -LSI C13 RU C18 159.585 6.968 -LSI C13 RU C19 159.585 6.968 -LSI C12 RU C14 64.366 3.069 -LSI C12 RU C15 64.366 3.069 -LSI C12 RU C20 159.585 6.968 -LSI C12 RU C11 38.456 3.598 -LSI C12 RU C16 126.204 5.731 -LSI C12 RU C17 112.144 3.895 -LSI C12 RU C18 126.204 5.731 -LSI C12 RU C19 159.585 6.968 -LSI C14 RU C15 38.456 3.598 -LSI C14 RU C20 112.144 3.895 -LSI C14 RU C11 64.366 3.069 -LSI C14 RU C16 126.204 5.731 -LSI C14 RU C17 159.585 6.968 -LSI C14 RU C18 159.585 6.968 -LSI C14 RU C19 126.204 5.731 -LSI C15 RU C20 126.204 5.731 -LSI C15 RU C11 38.456 3.598 -LSI C15 RU C16 159.585 6.968 -LSI C15 RU C17 159.585 6.968 -LSI C15 RU C18 126.204 5.731 -LSI C15 RU C19 112.144 3.895 -LSI C20 RU C11 159.585 6.968 -LSI C20 RU C16 38.456 3.598 -LSI C20 RU C17 64.366 3.069 -LSI C20 RU C18 64.366 3.069 -LSI C20 RU C19 38.456 3.598 -LSI C11 RU C16 159.585 6.968 -LSI C11 RU C17 126.204 5.731 -LSI C11 RU C18 112.144 3.895 -LSI C11 RU C19 126.204 5.731 -LSI C16 RU C17 38.456 3.598 -LSI C16 RU C18 64.366 3.069 -LSI C16 RU C19 64.366 3.069 -LSI C17 RU C18 38.456 3.598 -LSI C17 RU C19 64.366 3.069 -LSI C18 RU C19 38.456 3.598 +LSI C11 RU C12 38.46 3.6 +LSI C11 RU C13 64.37 3.07 +LSI C11 RU C14 64.37 3.07 +LSI C11 RU C15 38.46 3.6 +LSI C11 RU C16 159.59 6.97 +LSI C11 RU C17 159.59 6.97 +LSI C11 RU C18 126.2 5.73 +LSI C11 RU C19 112.14 3.9 +LSI C11 RU C20 126.2 5.73 +LSI C12 RU C13 38.46 3.6 +LSI C12 RU C14 64.37 3.07 +LSI C12 RU C15 64.37 3.07 +LSI C12 RU C16 126.2 5.73 +LSI C12 RU C17 159.59 6.97 +LSI C12 RU C18 159.59 6.97 +LSI C12 RU C19 126.2 5.73 +LSI C12 RU C20 112.14 3.9 +LSI C13 RU C14 38.46 3.6 +LSI C13 RU C15 64.37 3.07 +LSI C13 RU C16 112.14 3.9 +LSI C13 RU C17 126.2 5.73 +LSI C13 RU C18 159.59 6.97 +LSI C13 RU C19 159.59 6.97 +LSI C13 RU C20 126.2 5.73 +LSI C14 RU C15 38.46 3.6 +LSI C14 RU C16 126.2 5.73 +LSI C14 RU C17 112.14 3.9 +LSI C14 RU C18 126.2 5.73 +LSI C14 RU C19 159.59 6.97 +LSI C14 RU C20 159.59 6.97 +LSI C15 RU C16 159.59 6.97 +LSI C15 RU C17 126.2 5.73 +LSI C15 RU C18 112.14 3.9 +LSI C15 RU C19 126.2 5.73 +LSI C15 RU C20 159.59 6.97 +LSI C16 RU C17 38.46 3.6 +LSI C16 RU C18 64.37 3.07 +LSI C16 RU C19 64.37 3.07 +LSI C16 RU C20 38.46 3.6 +LSI C17 RU C18 38.46 3.6 +LSI C17 RU C19 64.37 3.07 +LSI C17 RU C20 64.37 3.07 +LSI C18 RU C19 38.46 3.6 +LSI C18 RU C20 64.37 3.07 +LSI C19 RU C20 38.46 3.6 loop_ _chem_comp_tor.comp_id @@ -429,49 +428,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LSI sp2_sp2_49 C26 C27 N30 C31 180.000 5.0 2 -LSI sp2_sp2_52 O29 C27 N30 H7 180.000 5.0 2 -LSI sp2_sp3_32 N30 C27 C26 C25 120.000 20.0 6 -LSI sp3_sp3_16 C24 C25 C26 C27 180.000 10.0 3 -LSI sp2_sp3_38 O28 C24 C25 C26 120.000 20.0 6 -LSI sp2_sp2_53 C17 C18 C24 C25 180.000 5.0 2 -LSI sp2_sp2_56 C19 C18 C24 O28 180.000 5.0 2 -LSI sp2_sp2_41 C31 C32 N33 C34 0.000 5.0 1 -LSI sp2_sp2_44 O67 C32 N33 C51 0.000 5.0 1 -LSI sp2_sp3_11 O67 C32 C31 N30 -60.000 20.0 6 -LSI const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 -LSI const_sp2_sp2_4 H14 C11 C12 H15 0.000 0.0 1 -LSI const_57 C12 C11 C15 C14 0.000 0.0 1 -LSI const_60 H14 C11 C15 H18 0.000 0.0 1 -LSI const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -LSI const_sp2_sp2_8 H15 C12 C13 H16 0.000 0.0 1 -LSI const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -LSI const_12 H16 C13 C14 H17 0.000 0.0 1 -LSI const_13 C13 C14 C15 C11 0.000 0.0 1 -LSI const_16 H17 C14 C15 H18 0.000 0.0 1 -LSI const_17 C20 C16 C17 C18 0.000 0.0 1 -LSI const_20 H19 C16 C17 H20 0.000 0.0 1 -LSI const_61 C17 C16 C20 C19 0.000 0.0 1 -LSI const_64 H19 C16 C20 H22 0.000 0.0 1 -LSI const_21 C16 C17 C18 C19 0.000 0.0 1 -LSI const_24 H20 C17 C18 C24 0.000 0.0 1 -LSI const_25 C17 C18 C19 C20 0.000 0.0 1 -LSI const_28 C24 C18 C19 H21 0.000 0.0 1 -LSI const_29 C18 C19 C20 C16 0.000 0.0 1 -LSI const_32 H21 C19 C20 H22 0.000 0.0 1 -LSI sp2_sp3_19 C27 N30 C31 C32 0.000 20.0 6 -LSI sp3_sp3_11 N30 C31 C34 S49 -60.000 10.0 3 -LSI sp2_sp3_13 C32 N33 C34 C31 0.000 20.0 6 -LSI sp3_sp3_2 C31 C34 S49 C1 -60.000 10.0 3 -LSI sp3_sp3_4 C50 C1 S49 C34 -60.000 10.0 3 -LSI sp2_sp3_4 C52 C50 C1 S49 180.000 20.0 6 -LSI sp2_sp3_25 C51 C50 C52 H3 150.000 20.0 6 -LSI sp2_sp2_33 C1 C50 C51 N33 0.000 5.0 1 -LSI sp2_sp2_36 C52 C50 C51 C63 0.000 5.0 1 -LSI sp2_sp2_37 C50 C51 N33 C34 0.000 5.0 1 -LSI sp2_sp2_40 C63 C51 N33 C32 0.000 5.0 1 -LSI sp2_sp2_45 C50 C51 C63 O65 180.000 5.0 2 -LSI sp2_sp2_48 N33 C51 C63 O64 180.000 5.0 2 +LSI sp2_sp2_1 O29 C27 N30 C31 0.000 5.0 2 +LSI sp2_sp3_1 N30 C27 C26 C25 120.000 20.0 6 +LSI sp3_sp3_1 C24 C25 C26 C27 180.000 10.0 3 +LSI sp2_sp3_2 O28 C24 C25 C26 120.000 20.0 6 +LSI sp2_sp2_2 C17 C18 C24 C25 180.000 5.0 2 +LSI sp2_sp2_3 O67 C32 N33 C34 180.000 5.0 1 +LSI sp2_sp3_3 O67 C32 C31 N30 -60.000 20.0 6 +LSI const_0 C15 C11 C12 C13 0.000 0.0 1 +LSI const_1 C12 C11 C15 C14 0.000 0.0 1 +LSI const_2 C11 C12 C13 C14 0.000 0.0 1 +LSI const_3 C12 C13 C14 C15 0.000 0.0 1 +LSI const_4 C13 C14 C15 C11 0.000 0.0 1 +LSI const_5 C20 C16 C17 C18 0.000 0.0 1 +LSI const_6 C17 C16 C20 C19 0.000 0.0 1 +LSI const_7 C16 C17 C18 C24 180.000 0.0 1 +LSI const_8 C24 C18 C19 C20 180.000 0.0 1 +LSI const_9 C18 C19 C20 C16 0.000 0.0 1 +LSI sp2_sp3_4 C27 N30 C31 C32 0.000 20.0 6 +LSI sp3_sp3_2 N30 C31 C34 S49 -60.000 10.0 3 +LSI sp2_sp3_5 C32 N33 C34 C31 0.000 20.0 6 +LSI sp3_sp3_3 C31 C34 S49 C1 -60.000 10.0 3 +LSI sp3_sp3_4 C50 C1 S49 C34 -60.000 10.0 3 +LSI sp2_sp3_6 C52 C50 C1 S49 180.000 20.0 6 +LSI sp2_sp3_7 C51 C50 C52 H3 150.000 20.0 6 +LSI sp2_sp2_4 C52 C50 C51 C63 0.000 5.0 1 +LSI sp2_sp2_5 C63 C51 N33 C32 0.000 5.0 1 +LSI sp2_sp2_6 C50 C51 C63 O65 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -573,14 +556,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LSI acedrg 290 "dictionary generator" -LSI acedrg_database 12 "data source" -LSI rdkit 2019.09.1 "Chemoinformatics tool" -LSI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LSI servalcat 0.4.62 'optimization tool' +LSI acedrg 311 'dictionary generator' +LSI 'acedrg_database' 12 'data source' +LSI rdkit 2019.09.1 'Chemoinformatics tool' +LSI servalcat 0.4.93 'optimization tool' +LSI metalCoord 0.1.63 'metal coordination analysis' diff --git a/l/LVQ.cif b/l/LVQ.cif index 23a2bfc479..5549509011 100644 --- a/l/LVQ.cif +++ b/l/LVQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level LVQ LVQ "octa-anionic calixarene" NON-POLYMER 103 68 . data_comp_LVQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,110 +20,110 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -LVQ NA NA NA NA 1.00 -9.627 -9.981 3.423 -LVQ O26 O26 O O 0 -9.304 -1.887 3.002 -LVQ S3 S3 S S3 0 -10.555 -2.405 2.510 -LVQ O25 O25 O O 0 -10.714 -2.269 1.085 -LVQ O24 O24 O OH1 0 -11.695 -1.770 3.224 -LVQ C26 C26 C CR6 0 -10.608 -4.144 2.897 -LVQ C27 C27 C CR16 0 -9.967 -4.614 4.019 -LVQ C22 C22 C CR6 0 -10.001 -5.964 4.359 -LVQ C21 C21 C CH2 0 -9.189 -6.417 5.571 -LVQ C23 C23 C CR6 0 -10.704 -6.843 3.515 -LVQ O21 O21 O O 0 -10.782 -8.194 3.862 -LVQ C28 C28 C CH2 0 -11.945 -8.654 4.567 -LVQ C29 C29 C C 0 -12.049 -8.274 6.035 -LVQ O22 O22 O O 0 -11.726 -9.136 6.883 -LVQ O23 O23 O OC -1 -12.460 -7.121 6.292 -LVQ O32 O32 O O 0 -9.993 -11.108 5.337 -LVQ C39 C39 C C 0 -9.100 -10.847 6.089 -LVQ O33 O33 O O 0 -8.884 -11.467 7.250 -LVQ AS AS AS AS 1 -8.993 -13.171 7.359 -LVQ C2 C2 C CH3 0 -10.831 -13.635 7.523 -LVQ C1 C1 C CH3 0 -8.207 -14.049 5.867 -LVQ O1 O1 O OH1 0 -8.213 -13.649 8.810 -LVQ C38 C38 C CH2 0 -8.063 -9.766 5.913 -LVQ O12 O12 O OC -1 -10.888 -11.901 3.204 -LVQ C19 C19 C C 0 -11.793 -11.564 2.413 -LVQ O13 O13 O O 0 -13.005 -11.851 2.537 -LVQ C18 C18 C CH2 0 -11.402 -10.741 1.196 -LVQ O01 O01 O O 0 -7.823 -10.448 2.306 -LVQ C08 C08 C CH2 0 -7.805 -11.859 2.558 -LVQ C09 C09 C C 0 -6.557 -12.600 2.103 -LVQ O02 O02 O O 0 -6.542 -13.027 0.927 -LVQ O03 O03 O OC -1 -5.633 -12.734 2.937 -LVQ C03 C03 C CR6 0 -6.867 -9.841 1.491 -LVQ C04 C04 C CR6 0 -5.681 -9.361 2.071 -LVQ C31 C31 C CH2 0 -5.425 -9.369 3.576 -LVQ O31 O31 O O 0 -8.137 -9.024 4.691 -LVQ C33 C33 C CR6 0 -7.300 -7.908 4.611 -LVQ C32 C32 C CR6 0 -5.984 -8.061 4.133 -LVQ C37 C37 C CR16 0 -5.165 -6.937 4.097 -LVQ C34 C34 C CR6 0 -7.763 -6.663 5.078 -LVQ C35 C35 C CR16 0 -6.894 -5.577 5.016 -LVQ C36 C36 C CR6 0 -5.617 -5.710 4.524 -LVQ S4 S4 S S3 0 -4.534 -4.295 4.477 -LVQ O35 O35 O O 0 -3.563 -4.518 3.437 -LVQ O34 O34 O O 0 -5.353 -3.130 4.259 -LVQ O36 O36 O OH1 0 -3.866 -4.218 5.804 -LVQ C25 C25 C CR16 0 -11.316 -5.007 2.094 -LVQ C24 C24 C CR6 0 -11.389 -6.368 2.379 -LVQ C11 C11 C CH2 0 -12.125 -7.262 1.381 -LVQ C12 C12 C CR6 0 -11.102 -7.645 0.311 -LVQ C13 C13 C CR6 0 -10.276 -8.783 0.389 -LVQ O11 O11 O O 0 -10.462 -9.689 1.436 -LVQ C17 C17 C CR16 0 -10.918 -6.775 -0.760 -LVQ C16 C16 C CR6 0 -9.970 -7.021 -1.725 -LVQ S2 S2 S S3 0 -9.778 -5.892 -3.088 -LVQ O14 O14 O O 0 -8.395 -5.922 -3.486 -LVQ O15 O15 O O 0 -10.708 -6.306 -4.106 -LVQ O16 O16 O OH1 0 -10.121 -4.528 -2.596 -LVQ C15 C15 C CR16 0 -9.189 -8.151 -1.655 -LVQ C14 C14 C CR6 0 -9.321 -9.058 -0.609 -LVQ C01 C01 C CH2 0 -8.366 -10.251 -0.573 -LVQ C02 C02 C CR6 0 -7.078 -9.784 0.103 -LVQ C07 C07 C CR16 0 -6.090 -9.197 -0.683 -LVQ C06 C06 C CR6 0 -4.930 -8.709 -0.125 -LVQ C05 C05 C CR16 0 -4.730 -8.787 1.234 -LVQ S1 S1 S S3 0 -3.678 -7.972 -1.157 -LVQ O06 O06 O O 0 -3.950 -6.559 -1.210 -LVQ O05 O05 O O 0 -2.400 -8.306 -0.583 -LVQ O04 O04 O OH1 0 -3.768 -8.578 -2.516 -LVQ H35 H35 H H 0 -11.635 -1.931 4.039 -LVQ H1 H1 H H 0 -9.487 -4.017 4.562 -LVQ H2 H2 H H 0 -9.564 -7.233 5.955 -LVQ H3 H3 H H 0 -9.193 -5.718 6.263 -LVQ H4 H4 H H 0 -11.996 -9.625 4.504 -LVQ H5 H5 H H 0 -12.738 -8.304 4.119 -LVQ H8 H8 H H 0 -11.315 -13.315 6.742 -LVQ H9 H9 H H 0 -11.198 -13.222 8.325 -LVQ H10 H10 H H 0 -10.916 -14.602 7.586 -LVQ H11 H11 H H 0 -8.291 -15.012 5.979 -LVQ H12 H12 H H 0 -7.266 -13.808 5.811 -LVQ H13 H13 H H 0 -8.664 -13.774 5.054 -LVQ H14 H14 H H 0 -8.241 -14.489 8.910 -LVQ H15 H15 H H 0 -7.179 -10.176 5.975 -LVQ H16 H16 H H 0 -8.144 -9.143 6.661 -LVQ H17 H17 H H 0 -12.215 -10.353 0.815 -LVQ H18 H18 H H 0 -11.030 -11.346 0.525 -LVQ H19 H19 H H 0 -8.572 -12.265 2.110 -LVQ H20 H20 H H 0 -7.912 -12.013 3.517 -LVQ H22 H22 H H 0 -4.458 -9.426 3.753 -LVQ H23 H23 H H 0 -5.858 -10.140 3.996 -LVQ H24 H24 H H 0 -4.290 -7.018 3.765 -LVQ H25 H25 H H 0 -7.193 -4.734 5.305 -LVQ H37 H37 H H 0 -3.469 -4.935 5.955 -LVQ H26 H26 H H 0 -11.752 -4.675 1.330 -LVQ H27 H27 H H 0 -12.874 -6.771 0.973 -LVQ H28 H28 H H 0 -12.482 -8.060 1.818 -LVQ H29 H29 H H 0 -11.447 -6.000 -0.818 -LVQ H38 H38 H H 0 -9.627 -4.333 -1.955 -LVQ H30 H30 H H 0 -8.545 -8.309 -2.321 -LVQ H31 H31 H H 0 -8.174 -10.555 -1.489 -LVQ H32 H32 H H 0 -8.762 -10.998 -0.082 -LVQ H33 H33 H H 0 -6.220 -9.134 -1.611 -LVQ H34 H34 H H 0 -3.936 -8.447 1.605 -LVQ H39 H39 H H 0 -4.440 -8.284 -2.910 +LVQ NA NA NA NA 1.00 -9.523 -9.681 3.392 +LVQ O26 O26 O O 0 -9.054 -2.031 2.225 +LVQ S3 S3 S S3 0 -10.376 -2.472 1.861 +LVQ O25 O25 O O 0 -10.614 -2.471 0.441 +LVQ O24 O24 O OH1 0 -11.402 -1.656 2.563 +LVQ C26 C26 C CR6 0 -10.552 -4.145 2.450 +LVQ C27 C27 C CR16 0 -10.029 -4.486 3.672 +LVQ C22 C22 C CR6 0 -10.124 -5.786 4.155 +LVQ C21 C21 C CH2 0 -9.475 -6.115 5.499 +LVQ C23 C23 C CR6 0 -10.857 -6.724 3.414 +LVQ O21 O21 O O 0 -10.941 -8.009 3.955 +LVQ C28 C28 C CH2 0 -12.211 -8.536 4.344 +LVQ C29 C29 C C 0 -12.351 -8.612 5.855 +LVQ O22 O22 O O 0 -13.079 -7.755 6.405 +LVQ O23 O23 O OC -1 -11.738 -9.527 6.445 +LVQ O32 O32 O O 0 -9.648 -11.292 5.123 +LVQ C39 C39 C C 0 -8.915 -10.942 6.000 +LVQ O33 O33 O O 0 -8.459 -11.686 7.013 +LVQ AS AS AS AS 1 -8.739 -13.368 7.183 +LVQ C2 C2 C CH3 0 -10.596 -13.775 7.088 +LVQ C1 C1 C CH3 0 -7.755 -14.375 5.905 +LVQ O1 O1 O OH1 0 -8.232 -13.792 8.766 +LVQ C38 C38 C CH2 0 -8.309 -9.566 6.100 +LVQ O12 O12 O OC -1 -11.072 -11.596 3.613 +LVQ C19 C19 C C 0 -11.667 -11.604 2.515 +LVQ O13 O13 O O 0 -12.842 -11.989 2.320 +LVQ C18 C18 C CH2 0 -10.859 -11.095 1.335 +LVQ O01 O01 O O 0 -7.847 -10.610 2.332 +LVQ C08 C08 C CH2 0 -7.570 -11.875 2.937 +LVQ C09 C09 C C 0 -6.568 -12.709 2.156 +LVQ O02 O02 O O 0 -7.026 -13.497 1.299 +LVQ O03 O03 O OC -1 -5.357 -12.552 2.426 +LVQ C03 C03 C CR6 0 -6.903 -9.775 1.731 +LVQ C04 C04 C CR6 0 -5.775 -9.276 2.421 +LVQ C31 C31 C CH2 0 -5.624 -9.219 3.947 +LVQ O31 O31 O O 0 -8.469 -8.719 4.956 +LVQ C33 C33 C CR6 0 -7.577 -7.670 4.717 +LVQ C32 C32 C CR6 0 -6.209 -7.892 4.441 +LVQ C37 C37 C CR16 0 -5.381 -6.773 4.357 +LVQ C34 C34 C CR6 0 -8.019 -6.403 5.135 +LVQ C35 C35 C CR16 0 -7.136 -5.330 5.057 +LVQ C36 C36 C CR6 0 -5.835 -5.513 4.658 +LVQ S4 S4 S S3 0 -4.713 -4.131 4.578 +LVQ O35 O35 O O 0 -3.833 -4.358 3.461 +LVQ O34 O34 O O 0 -5.498 -2.929 4.459 +LVQ O36 O36 O OH1 0 -3.943 -4.127 5.850 +LVQ C25 C25 C CR16 0 -11.234 -5.080 1.708 +LVQ C24 C24 C CR6 0 -11.394 -6.394 2.148 +LVQ C11 C11 C CH2 0 -12.075 -7.376 1.187 +LVQ C12 C12 C CR6 0 -10.973 -7.766 0.199 +LVQ C13 C13 C CR6 0 -10.189 -8.925 0.339 +LVQ O11 O11 O O 0 -10.457 -9.728 1.455 +LVQ C17 C17 C CR16 0 -10.766 -6.954 -0.913 +LVQ C16 C16 C CR6 0 -9.757 -7.213 -1.806 +LVQ S2 S2 S S3 0 -9.502 -6.134 -3.199 +LVQ O14 O14 O O 0 -8.095 -6.143 -3.504 +LVQ O15 O15 O O 0 -10.351 -6.614 -4.259 +LVQ O16 O16 O OH1 0 -9.910 -4.762 -2.789 +LVQ C15 C15 C CR16 0 -8.968 -8.325 -1.646 +LVQ C14 C14 C CR6 0 -9.145 -9.202 -0.579 +LVQ C01 C01 C CH2 0 -8.121 -10.334 -0.471 +LVQ C02 C02 C CR6 0 -6.955 -9.748 0.326 +LVQ C07 C07 C CR16 0 -5.976 -9.038 -0.361 +LVQ C06 C06 C CR6 0 -4.940 -8.436 0.309 +LVQ C05 C05 C CR16 0 -4.844 -8.553 1.675 +LVQ S1 S1 S S3 0 -3.687 -7.539 -0.582 +LVQ O06 O06 O O 0 -3.406 -6.343 0.170 +LVQ O05 O05 O O 0 -2.563 -8.427 -0.729 +LVQ O04 O04 O OH1 0 -4.234 -7.171 -1.919 +LVQ H35 H35 H H 0 -11.300 -1.734 3.387 +LVQ H1 H1 H H 0 -9.567 -3.839 4.174 +LVQ H2 H2 H H 0 -9.899 -6.893 5.922 +LVQ H3 H3 H H 0 -9.535 -5.347 6.111 +LVQ H4 H4 H H 0 -12.330 -9.423 3.969 +LVQ H5 H5 H H 0 -12.927 -7.970 3.994 +LVQ H8 H8 H H 0 -10.945 -13.492 6.224 +LVQ H9 H9 H H 0 -11.066 -13.306 7.799 +LVQ H10 H10 H H 0 -10.722 -14.735 7.191 +LVQ H11 H11 H H 0 -7.913 -15.324 6.052 +LVQ H12 H12 H H 0 -6.806 -14.183 6.005 +LVQ H13 H13 H H 0 -8.045 -14.131 5.010 +LVQ H14 H14 H H 0 -8.346 -14.618 8.914 +LVQ H15 H15 H H 0 -7.359 -9.664 6.301 +LVQ H16 H16 H H 0 -8.713 -9.116 6.867 +LVQ H17 H17 H H 0 -11.390 -11.202 0.522 +LVQ H18 H18 H H 0 -10.074 -11.663 1.249 +LVQ H19 H19 H H 0 -8.404 -12.378 3.006 +LVQ H20 H20 H H 0 -7.234 -11.744 3.842 +LVQ H22 H22 H H 0 -4.671 -9.275 4.189 +LVQ H23 H23 H H 0 -6.083 -9.967 4.366 +LVQ H24 H24 H H 0 -4.489 -6.884 4.083 +LVQ H25 H25 H H 0 -7.443 -4.467 5.265 +LVQ H37 H37 H H 0 -3.564 -4.863 5.946 +LVQ H26 H26 H H 0 -11.588 -4.832 0.874 +LVQ H27 H27 H H 0 -12.820 -6.938 0.718 +LVQ H28 H28 H H 0 -12.416 -8.163 1.657 +LVQ H29 H29 H H 0 -11.301 -6.191 -1.031 +LVQ H38 H38 H H 0 -9.464 -4.527 -2.126 +LVQ H30 H30 H H 0 -8.281 -8.491 -2.266 +LVQ H31 H31 H H 0 -7.816 -10.606 -1.367 +LVQ H32 H32 H H 0 -8.489 -11.117 -0.025 +LVQ H33 H33 H H 0 -6.036 -8.959 -1.295 +LVQ H34 H34 H H 0 -4.129 -8.133 2.117 +LVQ H39 H39 H H 0 -4.900 -6.680 -1.822 loop_ _chem_comp_acedrg.comp_id @@ -244,12 +243,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -LVQ O21 NA SING n 2.43 0.09 2.43 0.09 -LVQ NA O32 SING n 2.43 0.09 2.43 0.09 -LVQ NA O12 SING n 2.43 0.09 2.43 0.09 -LVQ NA O01 SING n 2.43 0.09 2.43 0.09 -LVQ NA O31 SING n 2.43 0.09 2.43 0.09 -LVQ NA O11 SING n 2.43 0.09 2.43 0.09 +LVQ O21 NA SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O32 SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O12 SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O01 SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O31 SINGLE n 2.43 0.09 2.43 0.09 +LVQ NA O11 SINGLE n 2.43 0.09 2.43 0.09 LVQ O26 S3 DOUBLE n 1.440 0.0100 1.440 0.0100 LVQ S3 O25 DOUBLE n 1.440 0.0100 1.440 0.0100 LVQ S3 O24 SINGLE n 1.488 0.0200 1.488 0.0200 @@ -365,8 +364,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +LVQ NA O21 C23 109.47 5.0 +LVQ NA O21 C28 109.47 5.0 LVQ NA O32 C39 109.47 5.0 LVQ NA O12 C19 109.47 5.0 +LVQ NA O01 C08 109.47 5.0 +LVQ NA O01 C03 109.47 5.0 +LVQ NA O31 C38 109.47 5.0 +LVQ NA O31 C33 109.47 5.0 +LVQ NA O11 C18 109.47 5.0 +LVQ NA O11 C13 109.47 5.0 LVQ O26 S3 O25 114.719 3.00 LVQ O26 S3 O24 110.414 3.00 LVQ O26 S3 C26 106.927 1.50 @@ -551,21 +558,21 @@ LVQ O06 S1 O05 114.719 3.00 LVQ O06 S1 O04 110.414 3.00 LVQ O05 S1 O04 110.414 3.00 LVQ S1 O04 H39 109.388 1.50 -LVQ O32 NA O12 79.055 8.782 -LVQ O32 NA O01 133.532 12.472 -LVQ O32 NA O11 133.532 12.472 -LVQ O32 NA O31 84.443 10.008 -LVQ O32 NA O21 84.443 10.008 -LVQ O12 NA O01 84.443 10.008 -LVQ O12 NA O11 84.443 10.008 -LVQ O12 NA O31 133.532 12.472 -LVQ O12 NA O21 133.532 12.472 -LVQ O01 NA O11 84.443 10.008 -LVQ O01 NA O31 79.055 8.782 -LVQ O01 NA O21 133.532 12.472 -LVQ O11 NA O31 133.532 12.472 -LVQ O11 NA O21 79.055 8.782 -LVQ O31 NA O21 84.443 10.008 +LVQ O21 NA O32 133.53 12.47 +LVQ O21 NA O12 84.44 10.01 +LVQ O21 NA O01 133.53 12.47 +LVQ O21 NA O31 79.05 8.78 +LVQ O21 NA O11 84.44 10.01 +LVQ O32 NA O12 79.05 8.78 +LVQ O32 NA O01 84.44 10.01 +LVQ O32 NA O31 84.44 10.01 +LVQ O32 NA O11 133.53 12.47 +LVQ O12 NA O01 133.53 12.47 +LVQ O12 NA O31 133.53 12.47 +LVQ O12 NA O11 84.44 10.01 +LVQ O01 NA O31 84.44 10.01 +LVQ O01 NA O11 79.05 8.78 +LVQ O31 NA O11 133.53 12.47 loop_ _chem_comp_tor.comp_id @@ -577,87 +584,63 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -LVQ sp2_sp3_20 O22 C29 C28 O21 120.000 20.0 6 -LVQ sp2_sp2_87 O32 C39 O33 AS 180.000 5.0 2 -LVQ sp2_sp3_26 O32 C39 C38 O31 120.000 20.0 6 -LVQ sp3_sp3_7 C2 AS O33 C39 180.000 20.0 3 -LVQ sp3_sp3_13 O33 AS C2 H8 60.000 10.0 3 -LVQ sp3_sp3_19 O33 AS C1 H11 180.000 10.0 3 -LVQ sp3_sp3_28 O33 AS O1 H14 180.000 10.0 3 -LVQ sp3_sp3_2 H35 O24 S3 O26 -60.000 10.0 3 -LVQ sp2_sp3_1 C27 C26 S3 O26 150.000 20.0 6 -LVQ sp3_sp3_31 C39 C38 O31 C33 180.000 20.0 3 -LVQ sp2_sp3_32 O12 C19 C18 O11 120.000 20.0 6 -LVQ sp3_sp3_34 C19 C18 O11 C13 180.000 20.0 3 -LVQ sp3_sp3_37 C09 C08 O01 C03 180.000 20.0 3 -LVQ sp2_sp2_89 C04 C03 O01 C08 180.000 5.0 2 -LVQ sp2_sp3_38 O02 C09 C08 O01 120.000 20.0 6 -LVQ const_sp2_sp2_1 C02 C03 C04 C05 0.000 0.0 1 -LVQ const_sp2_sp2_4 O01 C03 C04 C31 0.000 0.0 1 -LVQ const_91 C07 C02 C03 C04 0.000 0.0 1 -LVQ const_94 C01 C02 C03 O01 0.000 0.0 1 -LVQ sp2_sp3_44 C03 C04 C31 C32 -90.000 20.0 6 -LVQ const_sp2_sp2_5 C03 C04 C05 C06 0.000 0.0 1 -LVQ const_sp2_sp2_8 C31 C04 C05 H34 0.000 0.0 1 -LVQ sp2_sp3_50 C33 C32 C31 C04 -90.000 20.0 6 -LVQ sp2_sp2_95 C32 C33 O31 C38 180.000 5.0 2 -LVQ const_61 C37 C32 C33 C34 0.000 0.0 1 -LVQ const_64 C31 C32 C33 O31 0.000 0.0 1 -LVQ const_97 C32 C33 C34 C35 0.000 0.0 1 -LVQ const_100 O31 C33 C34 C21 0.000 0.0 1 -LVQ const_65 C33 C32 C37 C36 0.000 0.0 1 -LVQ const_68 C31 C32 C37 H24 0.000 0.0 1 -LVQ const_69 C35 C36 C37 C32 0.000 0.0 1 -LVQ const_72 S4 C36 C37 H24 0.000 0.0 1 -LVQ const_77 C33 C34 C35 C36 0.000 0.0 1 -LVQ const_80 C21 C34 C35 H25 0.000 0.0 1 -LVQ const_73 C34 C35 C36 C37 0.000 0.0 1 -LVQ const_76 H25 C35 C36 S4 0.000 0.0 1 -LVQ sp2_sp3_55 C37 C36 S4 O35 150.000 20.0 6 -LVQ sp3_sp3_41 H37 O36 S4 O35 -60.000 10.0 3 -LVQ const_57 C23 C24 C25 C26 0.000 0.0 1 -LVQ const_60 C11 C24 C25 H26 0.000 0.0 1 -LVQ sp2_sp3_62 C23 C24 C11 C12 -90.000 20.0 6 -LVQ sp2_sp3_68 C13 C12 C11 C24 -90.000 20.0 6 -LVQ const_21 C17 C12 C13 C14 0.000 0.0 1 -LVQ const_24 C11 C12 C13 O11 0.000 0.0 1 -LVQ const_101 C13 C12 C17 C16 0.000 0.0 1 -LVQ const_104 C11 C12 C17 H29 0.000 0.0 1 -LVQ sp2_sp2_105 C12 C13 O11 C18 180.000 5.0 2 -LVQ const_25 C12 C13 C14 C15 0.000 0.0 1 -LVQ const_28 O11 C13 C14 C01 0.000 0.0 1 -LVQ const_81 C24 C25 C26 C27 0.000 0.0 1 -LVQ const_84 H26 C25 C26 S3 0.000 0.0 1 -LVQ const_41 C25 C26 C27 C22 0.000 0.0 1 -LVQ const_44 S3 C26 C27 H1 0.000 0.0 1 -LVQ const_37 C15 C16 C17 C12 0.000 0.0 1 -LVQ const_40 S2 C16 C17 H29 0.000 0.0 1 -LVQ sp2_sp3_73 C17 C16 S2 O14 150.000 20.0 6 -LVQ const_33 C14 C15 C16 C17 0.000 0.0 1 -LVQ const_36 H30 C15 C16 S2 0.000 0.0 1 -LVQ sp3_sp3_44 H38 O16 S2 O14 -60.000 10.0 3 -LVQ const_29 C13 C14 C15 C16 0.000 0.0 1 -LVQ const_32 C01 C14 C15 H30 0.000 0.0 1 -LVQ sp2_sp3_80 C13 C14 C01 C02 -90.000 20.0 6 -LVQ sp2_sp3_86 C03 C02 C01 C14 -90.000 20.0 6 -LVQ const_45 C23 C22 C27 C26 0.000 0.0 1 -LVQ const_48 C21 C22 C27 H1 0.000 0.0 1 -LVQ const_17 C03 C02 C07 C06 0.000 0.0 1 -LVQ const_20 C01 C02 C07 H33 0.000 0.0 1 -LVQ const_13 C05 C06 C07 C02 0.000 0.0 1 -LVQ const_16 S1 C06 C07 H33 0.000 0.0 1 -LVQ const_sp2_sp2_9 C04 C05 C06 C07 0.000 0.0 1 -LVQ const_12 H34 C05 C06 S1 0.000 0.0 1 -LVQ sp2_sp3_91 C07 C06 S1 O06 150.000 20.0 6 -LVQ sp3_sp3_47 H39 O04 S1 O06 -60.000 10.0 3 -LVQ sp2_sp3_8 C27 C22 C21 C34 -90.000 20.0 6 -LVQ const_49 C27 C22 C23 C24 0.000 0.0 1 -LVQ const_52 C21 C22 C23 O21 0.000 0.0 1 -LVQ sp2_sp3_14 C33 C34 C21 C22 -90.000 20.0 6 -LVQ const_53 C22 C23 C24 C25 0.000 0.0 1 -LVQ const_56 O21 C23 C24 C11 0.000 0.0 1 -LVQ sp2_sp2_85 C22 C23 O21 C28 180.000 5.0 2 -LVQ sp3_sp3_4 C29 C28 O21 C23 180.000 20.0 3 +LVQ sp2_sp3_1 O22 C29 C28 O21 120.000 20.0 6 +LVQ sp2_sp2_1 O32 C39 O33 AS 180.000 5.0 2 +LVQ sp2_sp3_2 O32 C39 C38 O31 120.000 20.0 6 +LVQ sp2_sp3_3 C2 AS O33 C39 180.000 20.0 3 +LVQ sp3_sp3_1 O33 AS C2 H8 60.000 10.0 3 +LVQ sp3_sp3_2 O33 AS C1 H11 180.000 10.0 3 +LVQ sp3_sp3_3 O33 AS O1 H14 180.000 10.0 3 +LVQ sp3_sp3_4 H35 O24 S3 O26 -60.000 10.0 3 +LVQ sp2_sp3_4 C27 C26 S3 O26 150.000 20.0 6 +LVQ sp2_sp3_5 C39 C38 O31 C33 180.000 20.0 3 +LVQ sp2_sp3_6 O12 C19 C18 O11 120.000 20.0 6 +LVQ sp2_sp3_7 C19 C18 O11 C13 180.000 20.0 3 +LVQ sp2_sp3_8 C09 C08 O01 C03 180.000 20.0 3 +LVQ sp2_sp2_2 C04 C03 O01 C08 180.000 5.0 2 +LVQ sp2_sp3_9 O02 C09 C08 O01 120.000 20.0 6 +LVQ const_0 O01 C03 C04 C31 0.000 0.0 1 +LVQ const_1 C01 C02 C03 O01 0.000 0.0 1 +LVQ sp2_sp3_10 C03 C04 C31 C32 -90.000 20.0 6 +LVQ const_2 C31 C04 C05 C06 180.000 0.0 1 +LVQ sp2_sp3_11 C33 C32 C31 C04 -90.000 20.0 6 +LVQ sp2_sp2_3 C32 C33 O31 C38 180.000 5.0 2 +LVQ const_3 C31 C32 C33 O31 0.000 0.0 1 +LVQ const_4 O31 C33 C34 C21 0.000 0.0 1 +LVQ const_5 C31 C32 C37 C36 180.000 0.0 1 +LVQ const_6 S4 C36 C37 C32 180.000 0.0 1 +LVQ const_7 C21 C34 C35 C36 180.000 0.0 1 +LVQ const_8 C34 C35 C36 S4 180.000 0.0 1 +LVQ sp2_sp3_12 C37 C36 S4 O35 150.000 20.0 6 +LVQ sp3_sp3_5 H37 O36 S4 O35 -60.000 10.0 3 +LVQ const_9 C11 C24 C25 C26 180.000 0.0 1 +LVQ sp2_sp3_13 C23 C24 C11 C12 -90.000 20.0 6 +LVQ sp2_sp3_14 C13 C12 C11 C24 -90.000 20.0 6 +LVQ const_10 C11 C12 C13 O11 0.000 0.0 1 +LVQ const_11 C11 C12 C17 C16 180.000 0.0 1 +LVQ sp2_sp2_4 C12 C13 O11 C18 180.000 5.0 2 +LVQ const_12 O11 C13 C14 C01 0.000 0.0 1 +LVQ const_13 C24 C25 C26 S3 180.000 0.0 1 +LVQ const_14 S3 C26 C27 C22 180.000 0.0 1 +LVQ const_15 S2 C16 C17 C12 180.000 0.0 1 +LVQ sp2_sp3_15 C17 C16 S2 O14 150.000 20.0 6 +LVQ const_16 C14 C15 C16 S2 180.000 0.0 1 +LVQ sp3_sp3_6 H38 O16 S2 O14 -60.000 10.0 3 +LVQ const_17 C01 C14 C15 C16 180.000 0.0 1 +LVQ sp2_sp3_16 C13 C14 C01 C02 -90.000 20.0 6 +LVQ sp2_sp3_17 C03 C02 C01 C14 -90.000 20.0 6 +LVQ const_18 C21 C22 C27 C26 180.000 0.0 1 +LVQ const_19 C01 C02 C07 C06 180.000 0.0 1 +LVQ const_20 S1 C06 C07 C02 180.000 0.0 1 +LVQ const_21 C04 C05 C06 S1 180.000 0.0 1 +LVQ sp2_sp3_18 C07 C06 S1 O06 150.000 20.0 6 +LVQ sp3_sp3_7 H39 O04 S1 O06 -60.000 10.0 3 +LVQ sp2_sp3_19 C27 C22 C21 C34 -90.000 20.0 6 +LVQ const_22 C21 C22 C23 O21 0.000 0.0 1 +LVQ sp2_sp3_20 C33 C34 C21 C22 -90.000 20.0 6 +LVQ const_23 O21 C23 C24 C11 0.000 0.0 1 +LVQ sp2_sp2_5 C22 C23 O21 C28 180.000 5.0 2 +LVQ sp2_sp3_21 C29 C28 O21 C23 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -778,14 +761,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -LVQ acedrg 290 "dictionary generator" -LVQ acedrg_database 12 "data source" -LVQ rdkit 2019.09.1 "Chemoinformatics tool" -LVQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -LVQ servalcat 0.4.62 'optimization tool' +LVQ acedrg 311 'dictionary generator' +LVQ 'acedrg_database' 12 'data source' +LVQ rdkit 2019.09.1 'Chemoinformatics tool' +LVQ servalcat 0.4.93 'optimization tool' +LVQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index 2a121e48c9..a4fae5762c 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -35545,6 +35545,117 @@ ZND ZND 'Zinc (II) Deuteroporphyrin IX' NON-POLYMER 64 38 '' ZQ2 ZQ2 "[Ru2(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)" NON-POLYMER 35 19 '' ZWH ZWH "[Ru2Cl(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]" NON-POLYMER 61 35 '' ZXE ZXE 'Ru2(DPhF)(CO3)2(Formate) ' NON-POLYMER 40 26 '' +07D 07D 'Trans-Geranyl BACTERIOCHLOROPHYLL A' NON-POLYMER 129 65 '' +0K8 0K8 'Ruthenium bis-(phenanthroline) 12,17-dihydro-naphthodipyridophenazine-12,17-dione' NON-POLYMER 88 60 '' +2FJ 2FJ '' NON-POLYMER 122 78 '' +35L 35L 'IRON/SULFUR CLUSTER' NON-POLYMER 4 0 '' +3UQ 3UQ '[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+)' NON-POLYMER 28 15 '' +402 402 '' NON-POLYMER 20 15 '' +5L1 5L1 '' NON-POLYMER 62 38 '' +61C 61C 'platinum(4+) chloride azanide [2-(9H-carbazol-9-yl)ethyl]azanide (1:1:2:1)' NON-POLYMER 36 19 '' +6B6 6B6 'platinum(4+) tetrahydroxide' NON-POLYMER 8 4 '' +6M0 6M0 'MO(6)-O(26) Cluster' NON-POLYMER 42 26 '' +6O0 6O0 (1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold NON-POLYMER 25 11 '' +6SG 6SG 'S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione' NON-POLYMER 64 35 '' +6WF 6WF '' NON-POLYMER 40 22 '' +72I 72I tetraiodomercurate(2-) NON-POLYMER 4 0 '' +7GE 7GE 'pentakis(chloranyl)-(1~{H}-indazol-2-ium-2-yl)ruthenium(1-)' NON-POLYMER 20 14 '' +9F0 9F0 '' NON-POLYMER 121 58 '' +9QB 9QB chloranyl-bis(oxidaniumyl)-tris(oxidaniumylidynemethyl)ruthenium NON-POLYMER 13 9 '' +9RD 9RD (cyclohex-1-ene-1,2-diamine)platinum(2+) NON-POLYMER 20 8 '' +9RU 9RU '' NON-POLYMER 82 41 '' +9UX 9UX dioxo(di-mu-sulfide)dimolybdenum NON-POLYMER 4 0 '' +A1ADT A1ADT '' NON-POLYMER 74 43 '' +A1H58 A1H58 azanyl-chloranyl-(2-methylpyridin-1-ium-1-yl)platinum NON-POLYMER 18 9 '' +A1H8D A1H8D 'Polyoxidovanadate complex' NON-POLYMER 33 0 '' +A1ICR A1ICR 'Polyoxidovanadate complex' NON-POLYMER 51 0 '' +A1LZM A1LZM 'Trans-Geranyl Bacteriochlorophyll B' NON-POLYMER 135 65 '' +A1LZQ A1LZQ 'Trans-Geranyl 8-vinyl-bacteriochlorophyll B' NON-POLYMER 135 65 '' +AIV AIV hydroxy(oxo)bis(pyridine-2-carboxylato-kappa~2~N,O)vanadium(3+) NON-POLYMER 29 20 '' +AUZ AUZ "bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)" NON-POLYMER 54 30 '' +B6F B6F '' NON-POLYMER 79 41 '' +CFN CFN 'FE(7)-MO-S(9)-N CLUSTER' NON-POLYMER 10 0 '' +CVC CVC '' NON-POLYMER 35 23 '' +D0X D0X '[Ru(eta(6)-p-cymene)Cl-2(pta)' NON-POLYMER 42 20 '' +D1O D1O "tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II)" NON-POLYMER 28 14 '' +D7Z D7Z PtCl2(1(R),2(R)-DACH) NON-POLYMER 22 10 '' +DW5 DW5 'five-coordinate platinum(II) compound' NON-POLYMER 34 19 '' +E5O E5O '' NON-POLYMER 33 17 '' +EL9 EL9 'cyclometalated-carbene platinum(II) complex' NON-POLYMER 41 26 '' +G2O G2O 'Chlorophyll A ester' NON-POLYMER 134 64 '' +GCR GCR GALLICHROME NON-POLYMER 94 50 '' +GS0 GS0 'Bacteriochlorophyll A isomer' NON-POLYMER 139 65 '' +GUH GUH 'Mo6 cluster' NON-POLYMER 46 26 '' +GX2 GX2 'Mo14O47 cluster' NON-POLYMER 64 47 '' +H9C H9C Bis(1,10-phenanthroline)platinum(II) NON-POLYMER 44 28 '' +I4O I4O 'Histidine oxo-vanadium complex' peptide 23 15 '' +I83 I83 bis(chloranyl)-(dimethylamino)-(methylamino)platinum NON-POLYMER 17 7 '' +IHW IHW 'tungstate cluster' NON-POLYMER 58 0 '' +IMF IMF 'TETRA(IMIDAZOLE)DIAQUACOPPER (I)' NON-POLYMER 42 22 '' +IR0 IR0 'P8W48O184 polyoxometalate' NON-POLYMER 192 192 '' +IV9 IV9 '' NON-POLYMER 26 0 '' +IWL IWL 'W11-O35 cluster' NON-POLYMER 35 0 '' +IWO IWO 'W8-O26 cluster' NON-POLYMER 26 0 '' +IWZ IWZ 'W10-O37 cluster' NON-POLYMER 37 0 '' +IX3 IX3 'W3-O10 cluster' NON-POLYMER 10 0 '' +J70 J70 'Pt(diethylenetriamine)(2-(pyridin-4-ylmethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)' NON-POLYMER 58 34 '' +JQJ JQJ 'Polyoxidovanadate complex' NON-POLYMER 54 0 '' +JR8 JR8 '' NON-POLYMER 65 34 '' +JSU JSU '' NON-POLYMER 62 30 '' +KKC KKC '' NON-POLYMER 73 48 '' +KSB KSB 'lambda-[Ru(tap2-dppz-CN)]2+' NON-POLYMER 73 52 '' +LN8 LN8 Kiteplatin NON-POLYMER 24 10 '' +N2W N2W '' NON-POLYMER 69 38 '' +O1N O1N dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II) NON-POLYMER 47 23 '' +O7Q O7Q 'biotC5-1 cofactor' NON-POLYMER 83 44 '' +ODU ODU tetranitro-nitroso-oxidanyl-ruthenium(2-) NON-POLYMER 16 15 '' +OL4 OL4 N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine NON-POLYMER 83 47 '' +PT7 PT7 'chloro[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+)' NON-POLYMER 55 32 '' +Q3Z Q3Z 'Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)' NON-POLYMER 46 29 '' +QLT QLT 'Triethyltin bromide' NON-POLYMER 22 7 '' +R2U R2U 'Ru2-(OH)6 cluster' NON-POLYMER 12 6 '' +R3D R3D 'Ru2-(OH)8 cluster' NON-POLYMER 16 8 '' +R6U R6U (1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium NON-POLYMER 21 10 '' +RCS RCS 'triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I)' NON-POLYMER 38 25 '' +REJ REJ 'Tricarbonyl (L-serine) rhenium(I)' NON-POLYMER 19 13 '' +RIR RIR '[(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III)' NON-POLYMER 25 10 '' +RLB RLB 'Lambda-[Ru(bpy)2dppz]2+' NON-POLYMER 72 46 '' +RRE RRE 'fac-tricarbonyl-triaqua rhenium(I)' NON-POLYMER 9 9 '' +RUH RUH (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl NON-POLYMER 41 19 '' +RUL RUL '' NON-POLYMER 122 78 '' +SFL SFL 'Scandium Tetrafluoride' NON-POLYMER 4 0 '' +SIK SIK 'Bis-biotinylated Iron-porphyrin' NON-POLYMER 132 76 '' +SQ1 SQ1 '' NON-POLYMER 71 35 '' +SVP SVP '' NON-POLYMER 83 37 '' +T8K T8K '' NON-POLYMER 43 24 '' +T9L T9L (1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium NON-POLYMER 23 11 '' +T9U T9U '(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium' NON-POLYMER 19 9 '' +TEW TEW 6-tungstotellurate(VI) NON-POLYMER 24 0 '' +U5U U5U '' NON-POLYMER 35 20 '' +UFU UFU 'cobalt Streptavidin' NON-POLYMER 103 53 '' +UW8 UW8 '' NON-POLYMER 51 39 '' +UZC UZC "3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)" NON-POLYMER 1 0 '' +V5A V5A "adenosine-5'-vanadate" NON-POLYMER 34 21 '' +V79 V79 '' NON-POLYMER 75 44 '' +V7F V7F 'ruthenium polypyridyl complex (lambda enantiomer)' NON-POLYMER 70 44 '' +VHL VHL 'Tricarbonyl di(imidazole) rhenium(I)' NON-POLYMER 22 16 '' +VTZ VTZ 1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4 NON-POLYMER 25 15 '' +VW5 VW5 'dirhodium (II) oxide' NON-POLYMER 16 8 '' +WC5 WC5 'PROTOPORPHYRIN(CF3)2 CONTAINING FE' NON-POLYMER 70 46 '' +WRT WRT TbXo4-OH NON-POLYMER 62 33 '' +X5Z X5Z 'AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT' NON-POLYMER 50 27 '' +XTX XTX 'tris($l^{3}-oxidanylidynemethyl)manganese' NON-POLYMER 6 6 '' +YWR YWR 'K2[Ru2(DAniF)(CO3)3]' NON-POLYMER 47 31 '' +ZJZ ZJZ '' NON-POLYMER 32 20 '' +ZN0 ZN0 'Triethyltin chloride' NON-POLYMER 22 7 '' +ZN5 ZN5 'Dimethyltin dibromide' NON-POLYMER 10 4 '' +ZN6 ZN6 'Diethyltin dichloride' NON-POLYMER 16 6 '' +ZN7 ZN7 'DIETHYLLEAD DIBROMIDE' NON-POLYMER 16 6 '' +ZN8 ZN8 'Trimethyltin chloride' NON-POLYMER 13 4 '' +ZN9 ZN9 'Trimethyllead bromide' NON-POLYMER 13 4 '' +ZRW ZRW W-Zr-cluster NON-POLYMER 63 63 '' +ZWL ZWL '[Ru2(DPhF)(Formate)(CO3)]' NON-POLYMER 36 22 '' +ZWO ZWO Ru2(DPhF)(CO3)3 NON-POLYMER 39 27 '' data_deriv_list loop_ diff --git a/m/M10.cif b/m/M10.cif index 72f281755c..b8b6293bf3 100644 --- a/m/M10.cif +++ b/m/M10.cif @@ -7,74 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M10 M10 "(mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI)" NON-POLYMER 1 0 . +M10 M10 "(mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI)" NON-POLYMER 13 0 . data_comp_M10 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M10 O1 O O -2 55.188 31.815 42.632 -M10 O2 O O -2 60.459 31.009 42.343 -M10 O3 O O -2 57.944 36.530 42.607 -M10 O4 O O -2 57.813 33.357 42.402 -M10 MO1 MO MO 0 55.951 33.409 41.761 -M10 O5 O O -2 54.645 32.866 40.390 -M10 MO2 MO MO 0 58.724 31.734 41.756 -M10 O6 O O -2 56.989 31.997 40.861 -M10 MO3 MO MO 0 58.774 34.954 41.765 -M10 O7 O O -2 54.940 34.494 43.059 -M10 O8 O O -2 59.500 30.599 40.346 -M10 O9 O O -2 59.438 33.336 40.859 -M10 O10 O O -2 58.005 30.432 43.048 -M10 O11 O O -2 59.466 36.141 40.353 -M10 O12 O O -2 57.013 34.822 40.892 -M10 O13 O O -2 60.061 35.774 43.011 +M10 O1 O1 O O -1 55.482 32.203 42.712 +M10 O2 O2 O O -1 60.034 31.927 42.500 +M10 O3 O3 O O -1 57.955 36.000 42.585 +M10 O4 O4 O O -2.00 57.824 33.358 42.756 +M10 MO1 MO1 MO MO 0.00 56.404 33.318 41.820 +M10 O5 O5 O O -1 55.241 33.302 40.581 +M10 MO2 MO2 MO MO 0.00 58.528 32.181 41.751 +M10 O6 O6 O O -2.00 57.059 32.043 40.907 +M10 MO3 MO3 MO MO 0.00 58.452 34.593 41.771 +M10 O7 O7 O O -1 55.422 34.353 42.746 +M10 O8 O8 O O -1 59.006 31.174 40.467 +M10 O9 O9 O O -2.00 59.254 33.419 40.840 +M10 O10 O10 O O -1 58.179 30.831 42.724 +M10 O11 O11 O O -2.00 59.028 35.554 40.492 +M10 O12 O12 O O -2.00 56.981 34.640 40.920 +M10 O13 O13 O O -1 59.838 34.939 42.693 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M10 MO1 O1 SING 1.970 0.04 1.970 0.04 -M10 MO1 O7 SING 1.970 0.04 1.970 0.04 -M10 O5 MO1 SING 1.970 0.04 1.970 0.04 -M10 MO2 O2 SING 1.970 0.04 1.970 0.04 -M10 MO2 O4 SING 1.970 0.04 1.970 0.04 -M10 MO2 O10 SING 1.970 0.04 1.970 0.04 -M10 O6 MO1 SING 1.970 0.04 1.970 0.04 -M10 O6 MO2 SING 1.970 0.04 1.970 0.04 -M10 MO3 O3 SING 1.970 0.04 1.970 0.04 -M10 MO3 O4 SING 1.970 0.04 1.970 0.04 -M10 MO3 O13 SING 1.970 0.04 1.970 0.04 -M10 O8 MO2 SING 1.970 0.04 1.970 0.04 -M10 O9 MO2 SING 1.970 0.04 1.970 0.04 -M10 O9 MO3 SING 1.970 0.04 1.970 0.04 -M10 O11 MO3 DOUB 1.970 0.04 1.970 0.04 -M10 O12 MO1 SING 1.970 0.04 1.970 0.04 -M10 O12 MO3 SING 1.970 0.04 1.970 0.04 -M10 O4 MO1 SING 1.970 0.04 1.970 0.04 - -loop_ -_acedrg_chem_comp_description_generator.comp_id -_acedrg_chem_comp_description_generator.program_name -_acedrg_chem_comp_description_generator.program_version -_acedrg_chem_comp_description_generator.descriptor -M10 acedrg 300 "dictionary generator" -M10 acedrg_database 12 "data source" +M10 MO1 O1 SING 1.7 0.02 1.7 0.02 +M10 MO1 O7 SING 1.7 0.02 1.7 0.02 +M10 O5 MO1 SING 1.7 0.02 1.7 0.02 +M10 MO2 O2 SING 1.7 0.02 1.7 0.02 +M10 MO2 O4 SING 1.7 0.02 1.7 0.02 +M10 MO2 O10 SING 1.7 0.02 1.7 0.02 +M10 O6 MO1 SING 1.7 0.02 1.7 0.02 +M10 O6 MO2 SING 1.7 0.02 1.7 0.02 +M10 MO3 O3 SING 1.7 0.02 1.7 0.02 +M10 MO3 O4 SING 1.7 0.02 1.7 0.02 +M10 MO3 O13 SING 1.7 0.02 1.7 0.02 +M10 O8 MO2 SING 1.7 0.02 1.7 0.02 +M10 O9 MO2 SING 1.7 0.02 1.7 0.02 +M10 O9 MO3 SING 1.7 0.02 1.7 0.02 +M10 O11 MO3 DOUB 1.7 0.02 1.7 0.02 +M10 O12 MO1 SING 1.7 0.02 1.7 0.02 +M10 O12 MO3 SING 1.7 0.02 1.7 0.02 +M10 O4 MO1 SING 1.7 0.02 1.7 0.02 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -M10 servalcat 0.4.88 'optimization tool' +M10 acedrg 311 'dictionary generator' +M10 'acedrg_database' 12 'data source' +M10 rdkit 2019.09.1 'Chemoinformatics tool' +M10 metalCoord 0.1.63 'metal coordination analysis' +M10 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +M10 O1 MO1 O7 89.15 11.03 +M10 O1 MO1 O5 89.15 11.03 +M10 O1 MO1 O6 89.15 11.03 +M10 O1 MO1 O12 159.66 8.48 +M10 O1 MO1 O4 89.15 11.03 +M10 O7 MO1 O5 89.15 11.03 +M10 O7 MO1 O6 159.66 8.48 +M10 O7 MO1 O12 89.15 11.03 +M10 O7 MO1 O4 89.15 11.03 +M10 O5 MO1 O6 89.15 11.03 +M10 O5 MO1 O12 89.15 11.03 +M10 O5 MO1 O4 159.72 8.63 +M10 O6 MO1 O12 89.15 11.03 +M10 O6 MO1 O4 89.15 11.03 +M10 O12 MO1 O4 89.15 11.03 +M10 O2 MO2 O4 89.15 11.03 +M10 O2 MO2 O10 89.15 11.03 +M10 O2 MO2 O6 159.74 8.66 +M10 O2 MO2 O8 89.15 11.03 +M10 O2 MO2 O9 89.15 11.03 +M10 O4 MO2 O10 89.15 11.03 +M10 O4 MO2 O6 89.15 11.03 +M10 O4 MO2 O8 159.67 8.51 +M10 O4 MO2 O9 89.15 11.03 +M10 O10 MO2 O6 89.15 11.03 +M10 O10 MO2 O8 89.15 11.03 +M10 O10 MO2 O9 159.74 8.66 +M10 O6 MO2 O8 89.15 11.03 +M10 O6 MO2 O9 89.15 11.03 +M10 O8 MO2 O9 89.15 11.03 +M10 O3 MO3 O4 89.16 11.0 +M10 O3 MO3 O13 89.16 11.0 +M10 O3 MO3 O9 159.74 8.49 +M10 O3 MO3 O11 89.16 11.0 +M10 O3 MO3 O12 89.16 11.0 +M10 O4 MO3 O13 89.16 11.0 +M10 O4 MO3 O9 89.16 11.0 +M10 O4 MO3 O11 159.68 8.36 +M10 O4 MO3 O12 89.16 11.0 +M10 O13 MO3 O9 89.16 11.0 +M10 O13 MO3 O11 89.16 11.0 +M10 O13 MO3 O12 159.68 8.36 +M10 O9 MO3 O11 89.16 11.0 +M10 O9 MO3 O12 89.16 11.0 +M10 O11 MO3 O12 89.16 11.0 diff --git a/m/M27.cif b/m/M27.cif index 14b30d56e3..d8e532d681 100644 --- a/m/M27.cif +++ b/m/M27.cif @@ -7,64 +7,99 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -M27 M27 "bis(mu2-oxo)-octaoxo-dimolybdenum (VI)" NON-POLYMER 1 0 . +M27 M27 "bis(mu2-oxo)-octaoxo-dimolybdenum (VI)" NON-POLYMER 10 0 . data_comp_M27 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M27 MO1 MO MO 0 -1.354 0.005 0.041 -M27 O1 O O -2 -2.696 -0.470 -1.320 -M27 O7 O O -2 -1.494 1.849 0.719 -M27 MO2 MO MO 0 1.384 -0.001 0.015 -M27 O2 O O -2 0.005 0.711 -1.198 -M27 O4 O O -2 1.555 -1.931 0.372 -M27 O6 O O -2 -2.779 0.413 1.339 -M27 O8 O O -2 1.519 1.944 0.296 -M27 O3 O O -2 2.768 0.494 1.327 -M27 O5 O O -2 0.026 -0.687 1.266 -M27 O10 O O -2 2.668 -0.773 -1.264 -M27 O9 O O -2 -1.500 -1.846 0.701 +M27 MO1 MO1 MO MO 0.00 -1.326 -0.000 0.000 +M27 O1 O1 O O -1 -2.390 0.000 -1.326 +M27 O7 O7 O O -1 -1.516 1.689 0.000 +M27 MO2 MO2 MO MO 0.00 1.326 0.000 -0.001 +M27 O2 O2 O O -2.00 -0.000 -0.000 -1.064 +M27 O4 O4 O O -1 1.519 -1.689 0.000 +M27 O6 O6 O O -1 -2.389 0.000 1.327 +M27 O8 O8 O O -1 1.519 1.689 0.000 +M27 O3 O3 O O -1 2.384 -0.000 1.330 +M27 O5 O5 O O -2.00 0.001 -0.000 1.064 +M27 O10 O10 O O -1 2.389 -0.000 -1.328 +M27 O9 O9 O O -1 -1.516 -1.689 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M27 MO1 O1 SING 1.970 0.04 1.970 0.04 -M27 MO1 O6 SING 1.970 0.04 1.970 0.04 -M27 MO1 O7 SING 1.970 0.04 1.970 0.04 -M27 MO1 O2 SING 1.970 0.04 1.970 0.04 -M27 MO1 O9 SING 1.970 0.04 1.970 0.04 -M27 MO1 O5 SING 1.970 0.04 1.970 0.04 -M27 MO2 O4 SING 1.970 0.04 1.970 0.04 -M27 MO2 O8 SING 1.970 0.04 1.970 0.04 -M27 MO2 O2 SING 1.970 0.04 1.970 0.04 -M27 MO2 O3 SING 1.970 0.04 1.970 0.04 -M27 MO2 O5 SING 1.970 0.04 1.970 0.04 -M27 MO2 O10 SING 1.970 0.04 1.970 0.04 - -loop_ -_acedrg_chem_comp_description_generator.comp_id -_acedrg_chem_comp_description_generator.program_name -_acedrg_chem_comp_description_generator.program_version -_acedrg_chem_comp_description_generator.descriptor -M27 acedrg 300 "dictionary generator" -M27 acedrg_database 12 "data source" +M27 MO1 O1 SING 1.7 0.02 1.7 0.02 +M27 MO1 O6 SING 1.7 0.02 1.7 0.02 +M27 MO1 O7 SING 1.7 0.02 1.7 0.02 +M27 MO1 O2 SING 1.7 0.02 1.7 0.02 +M27 MO1 O9 SING 1.7 0.02 1.7 0.02 +M27 MO1 O5 SING 1.7 0.02 1.7 0.02 +M27 MO2 O4 SING 1.7 0.02 1.7 0.02 +M27 MO2 O8 SING 1.7 0.02 1.7 0.02 +M27 MO2 O2 SING 1.7 0.02 1.7 0.02 +M27 MO2 O3 SING 1.7 0.02 1.7 0.02 +M27 MO2 O5 SING 1.7 0.02 1.7 0.02 +M27 MO2 O10 SING 1.7 0.02 1.7 0.02 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -M27 servalcat 0.4.88 'optimization tool' +M27 acedrg 311 'dictionary generator' +M27 'acedrg_database' 12 'data source' +M27 rdkit 2019.09.1 'Chemoinformatics tool' +M27 metalCoord 0.1.63 'metal coordination analysis' +M27 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +M27 O1 MO1 O6 89.16 10.99 +M27 O1 MO1 O7 89.16 10.99 +M27 O1 MO1 O2 89.16 10.99 +M27 O1 MO1 O9 89.16 10.99 +M27 O1 MO1 O5 159.87 8.76 +M27 O6 MO1 O7 89.16 10.99 +M27 O6 MO1 O2 159.87 8.76 +M27 O6 MO1 O9 89.16 10.99 +M27 O6 MO1 O5 89.16 10.99 +M27 O7 MO1 O2 89.16 10.99 +M27 O7 MO1 O9 159.87 8.76 +M27 O7 MO1 O5 89.16 10.99 +M27 O2 MO1 O9 89.16 10.99 +M27 O2 MO1 O5 89.16 10.99 +M27 O9 MO1 O5 89.16 10.99 +M27 O4 MO2 O8 159.83 8.65 +M27 O4 MO2 O2 89.16 10.99 +M27 O4 MO2 O3 89.16 10.99 +M27 O4 MO2 O5 89.16 10.99 +M27 O4 MO2 O10 89.16 10.99 +M27 O8 MO2 O2 89.16 10.99 +M27 O8 MO2 O3 89.16 10.99 +M27 O8 MO2 O5 89.16 10.99 +M27 O8 MO2 O10 89.16 10.99 +M27 O2 MO2 O3 159.76 8.49 +M27 O2 MO2 O5 89.16 10.99 +M27 O2 MO2 O10 89.16 10.99 +M27 O3 MO2 O5 89.16 10.99 +M27 O3 MO2 O10 89.16 10.99 +M27 O5 MO2 O10 159.83 8.65 diff --git a/m/M43.cif b/m/M43.cif index caaf2c30f6..e5c490f24a 100644 --- a/m/M43.cif +++ b/m/M43.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level M43 M43 "(17[2]S)-17[2]-methylthio-coenzyme F43" NON-POLYMER 111 63 . data_comp_M43 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,118 +20,118 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M43 NI NI NI NI 1.00 32.942 -78.586 33.586 -M43 O01 O01 O OC -1 39.824 -78.507 36.793 -M43 C02 C02 C C 0 39.547 -77.928 35.722 -M43 O03 O03 O O 0 40.342 -77.694 34.787 -M43 C04 C04 C CH2 0 38.111 -77.465 35.537 -M43 C05 C05 C CH1 0 37.196 -78.480 34.829 -M43 C06 C06 C CH1 0 35.890 -77.888 34.263 -M43 C07 C07 C CH2 0 35.805 -77.447 32.801 -M43 C08 C08 C CR5 0 34.752 -76.395 32.555 -M43 N09 N09 N NRD5 0 33.540 -76.631 32.893 -M43 C10 C10 C CH1 0 32.671 -75.873 31.981 -M43 C11 C11 C CH2 0 31.161 -75.992 32.351 -M43 C12 C12 C CT 0 30.323 -77.265 32.083 -M43 N13 N13 N NRD5 0 30.938 -78.303 32.939 -M43 C14 C14 C CR5 0 30.025 -78.906 33.642 -M43 C15 C15 C C1 0 30.107 -80.195 34.152 -M43 C16 C16 C CR5 0 31.237 -80.979 34.302 -M43 N17 N17 N NRD5 -1 32.508 -80.568 34.082 -M43 C18 C18 C CR5 0 33.345 -81.394 34.784 -M43 C19 C19 C CR6 0 34.812 -81.223 34.847 -M43 C20 C20 C CR56 0 35.367 -79.967 34.937 -M43 N21 N21 N NRD5 0 34.839 -78.917 34.435 -M43 C22 C22 C CH1 0 36.686 -79.694 35.664 -M43 C23 C23 C CH2 0 37.595 -80.922 35.783 -M43 C24 C24 C CH1 0 36.850 -82.256 35.862 -M43 S25 S25 S S2 0 38.036 -83.639 35.607 -M43 C26 C26 C CH3 0 38.571 -84.045 37.272 -M43 C27 C27 C CR6 0 35.722 -82.293 34.847 -M43 O28 O28 O O 0 35.608 -83.215 34.050 -M43 C29 C29 C CH1 0 32.588 -82.505 35.480 -M43 C30 C30 C CH2 0 32.578 -82.365 37.020 -M43 C31 C31 C CH2 0 32.670 -83.676 37.804 -M43 C32 C32 C C 0 32.319 -83.538 39.274 -M43 O33 O33 O OC -1 33.196 -83.105 40.050 -M43 O34 O34 O O 0 31.168 -83.864 39.637 -M43 C35 C35 C CH1 0 31.216 -82.428 34.755 -M43 C36 C36 C CH2 0 30.990 -83.382 33.573 -M43 C37 C37 C C 0 30.627 -84.798 33.985 -M43 O38 O38 O O 0 29.412 -85.055 34.122 -M43 O39 O39 O OC -1 31.570 -85.599 34.157 -M43 C40 C40 C CH1 0 28.822 -77.994 33.856 -M43 C41 C41 C CH2 0 28.999 -77.244 35.217 -M43 C42 C42 C CH2 0 28.439 -77.940 36.460 -M43 C43 C43 C C 0 28.680 -77.178 37.751 -M43 O44 O44 O O 0 29.714 -77.437 38.401 -M43 O45 O45 O OC -1 27.832 -76.330 38.099 -M43 C46 C46 C CT 0 28.784 -77.309 32.438 -M43 C47 C47 C CH3 0 28.013 -75.961 32.404 -M43 C48 C48 C CH2 0 28.218 -78.207 31.315 -M43 C49 C49 C CR5 0 29.196 -78.092 30.186 -M43 O50 O50 O O 0 28.991 -78.383 29.003 -M43 N51 N51 N NH1 0 30.362 -77.655 30.665 -M43 C52 C52 C CH1 0 33.405 -74.502 32.003 -M43 C53 C53 C CH2 0 32.977 -73.452 33.048 -M43 C54 C54 C CH2 0 33.020 -71.991 32.594 -M43 C55 C55 C C 0 32.667 -71.008 33.696 -M43 O56 O56 O O 0 33.603 -70.454 34.311 -M43 O57 O57 O OC -1 31.459 -70.802 33.935 -M43 C58 C58 C CT 0 34.942 -75.003 31.901 -M43 C59 C59 C CH3 0 35.996 -74.220 32.725 -M43 C60 C60 C CH2 0 35.462 -75.152 30.427 -M43 C61 C61 C C 0 35.544 -73.911 29.551 -M43 N62 N62 N NH2 0 34.507 -73.587 28.780 -M43 O63 O63 O O 0 36.578 -73.233 29.554 -M43 H04 H04 H H 0 38.123 -76.637 35.021 -M43 H04A H04A H H 0 37.735 -77.260 36.413 -M43 H05 H05 H H 0 37.719 -78.833 34.064 -M43 H06 H06 H H 0 35.649 -77.116 34.835 -M43 H07 H07 H H 0 35.612 -78.230 32.242 -M43 H07A H07A H H 0 36.680 -77.106 32.519 -M43 H10 H10 H H 0 32.728 -76.254 31.070 -M43 H11 H11 H H 0 30.703 -75.253 31.897 -M43 H11A H11A H H 0 31.077 -75.806 33.310 -M43 H15 H15 H H 0 29.297 -80.571 34.466 -M43 H22 H22 H H 0 36.459 -79.379 36.576 -M43 H23 H23 H H 0 38.147 -80.830 36.585 -M43 H23A H23A H H 0 38.201 -80.954 35.016 -M43 H24 H24 H H 0 36.461 -82.340 36.767 -M43 H26 H26 H H 0 39.217 -84.775 37.237 -M43 H26A H26A H H 0 37.800 -84.318 37.803 -M43 H26B H26B H H 0 38.986 -83.262 37.680 -M43 H29 H29 H H 0 33.038 -83.359 35.237 -M43 H30 H30 H H 0 31.754 -81.897 37.293 -M43 H30A H30A H H 0 33.336 -81.795 37.287 -M43 H31 H31 H H 0 33.584 -84.025 37.732 -M43 H31A H31A H H 0 32.067 -84.339 37.400 -M43 H35 H35 H H 0 30.472 -82.577 35.393 -M43 H36 H36 H H 0 31.803 -83.411 33.024 -M43 H36A H36A H H 0 30.268 -83.024 33.013 -M43 H40 H40 H H 0 28.004 -78.548 33.935 -M43 H41 H41 H H 0 28.572 -76.360 35.151 -M43 H41A H41A H H 0 29.964 -77.082 35.361 -M43 H42 H42 H H 0 28.847 -78.829 36.541 -M43 H42A H42A H H 0 27.473 -78.067 36.347 -M43 H47 H47 H H 0 27.079 -76.106 32.626 -M43 H47A H47A H H 0 28.076 -75.560 31.521 -M43 H47B H47B H H 0 28.386 -75.336 33.043 -M43 H48 H48 H H 0 27.329 -77.905 31.030 -M43 H48A H48A H H 0 28.144 -79.140 31.607 -M43 HN51 HN51 H H 0 31.067 -77.602 30.172 -M43 H52 H52 H H 0 33.173 -74.109 31.124 -M43 H53 H53 H H 0 33.540 -73.547 33.844 -M43 H53A H53A H H 0 32.059 -73.639 33.333 -M43 H54 H54 H H 0 32.390 -71.868 31.851 -M43 H54A H54A H H 0 33.919 -71.781 32.260 -M43 H59 H59 H H 0 36.884 -74.602 32.581 -M43 H59A H59A H H 0 35.779 -74.276 33.675 -M43 H59B H59B H H 0 35.998 -73.284 32.448 -M43 H60 H60 H H 0 34.893 -75.793 29.973 -M43 H60A H60A H H 0 36.348 -75.545 30.458 -M43 HN62 HN62 H H 0 34.548 -72.868 28.261 -M43 HN6A HN6A H H 0 33.767 -74.082 28.782 +M43 NI NI NI NI 1.00 33.018 -78.691 33.341 +M43 O01 O01 O OC -1 40.177 -78.629 36.051 +M43 C02 C02 C C 0 39.796 -78.050 35.012 +M43 O03 O03 O O 0 40.491 -77.835 33.996 +M43 C04 C04 C CH2 0 38.358 -77.562 34.978 +M43 C05 C05 C CH1 0 37.356 -78.567 34.381 +M43 C06 C06 C CH1 0 36.004 -77.975 33.950 +M43 C07 C07 C CH2 0 35.871 -77.438 32.525 +M43 C08 C08 C CR5 0 34.789 -76.408 32.360 +M43 N09 N09 N NRD5 1 33.580 -76.810 32.461 +M43 C10 C10 C CH1 0 32.682 -75.757 31.957 +M43 C11 C11 C CH2 0 31.188 -76.074 32.274 +M43 C12 C12 C CT 0 30.494 -77.366 31.772 +M43 N13 N13 N NRD5 1 30.989 -78.415 32.689 +M43 C14 C14 C CR5 0 30.000 -79.025 33.270 +M43 C15 C15 C C1 0 30.095 -80.217 33.971 +M43 C16 C16 C CR5 0 31.232 -80.901 34.372 +M43 N17 N17 N NRD5 -1 32.515 -80.452 34.273 +M43 C18 C18 C CR5 0 33.331 -81.317 34.956 +M43 C19 C19 C CR6 0 34.826 -81.225 35.051 +M43 C20 C20 C CR56 0 35.480 -80.027 34.747 +M43 N21 N21 N NRD5 1 34.975 -79.030 34.116 +M43 C22 C22 C CH1 0 36.895 -79.747 35.274 +M43 C23 C23 C CH2 0 37.776 -80.996 35.281 +M43 C24 C24 C CH1 0 37.058 -82.196 35.885 +M43 S25 S25 S S2 0 38.111 -83.686 35.633 +M43 C26 C26 C CH3 0 38.585 -84.176 37.295 +M43 C27 C27 C CR6 0 35.680 -82.359 35.268 +M43 O28 O28 O O 0 35.304 -83.499 35.027 +M43 C29 C29 C CH1 0 32.507 -82.296 35.767 +M43 C30 C30 C CH2 0 32.437 -81.913 37.265 +M43 C31 C31 C CH2 0 32.577 -83.073 38.252 +M43 C32 C32 C C 0 32.273 -82.691 39.690 +M43 O33 O33 O OC -1 33.173 -82.132 40.352 +M43 O34 O34 O O 0 31.138 -82.954 40.140 +M43 C35 C35 C CH1 0 31.180 -82.297 34.968 +M43 C36 C36 C CH2 0 31.015 -83.380 33.889 +M43 C37 C37 C C 0 30.665 -84.751 34.440 +M43 O38 O38 O O 0 29.452 -85.019 34.566 +M43 O39 O39 O OC -1 31.617 -85.508 34.725 +M43 C40 C40 C CH1 0 28.703 -78.226 33.175 +M43 C41 C41 C CH2 0 28.483 -77.482 34.536 +M43 C42 C42 C CH2 0 27.510 -78.134 35.523 +M43 C43 C43 C C 0 27.536 -77.514 36.908 +M43 O44 O44 O O 0 28.396 -77.919 37.717 +M43 O45 O45 O OC -1 26.695 -76.628 37.171 +M43 C46 C46 C CT 0 28.923 -77.526 31.781 +M43 C47 C47 C CH3 0 28.079 -76.240 31.567 +M43 C48 C48 C CH2 0 28.688 -78.453 30.568 +M43 C49 C49 C CR5 0 29.855 -78.201 29.663 +M43 O50 O50 O O 0 29.917 -78.451 28.454 +M43 N51 N51 N NH1 0 30.859 -77.701 30.385 +M43 C52 C52 C CH1 0 33.418 -74.472 32.434 +M43 C53 C53 C CH2 0 33.031 -73.865 33.798 +M43 C54 C54 C CH2 0 32.919 -72.339 33.845 +M43 C55 C55 C C 0 32.447 -71.811 35.188 +M43 O56 O56 O O 0 33.312 -71.454 36.016 +M43 O57 O57 O OC -1 31.217 -71.760 35.400 +M43 C58 C58 C CT 0 34.946 -74.890 32.091 +M43 C59 C59 C CH3 0 36.032 -74.275 33.011 +M43 C60 C60 C CH2 0 35.387 -74.682 30.598 +M43 C61 C61 C C 0 35.337 -73.278 30.016 +M43 N62 N62 N NH2 0 34.231 -72.874 29.392 +M43 O63 O63 O O 0 36.326 -72.543 30.116 +M43 H04 H04 H H 0 38.327 -76.738 34.456 +M43 H04A H04A H H 0 38.081 -77.344 35.888 +M43 H05 H05 H H 0 37.792 -78.945 33.573 +M43 H06 H06 H H 0 35.788 -77.242 34.581 +M43 H07 H07 H H 0 35.688 -78.189 31.922 +M43 H07A H07A H H 0 36.729 -77.054 32.245 +M43 H10 H10 H H 0 32.691 -75.761 30.970 +M43 H11 H11 H H 0 30.665 -75.318 31.941 +M43 H11A H11A H H 0 31.077 -76.063 33.248 +M43 H15 H15 H H 0 29.270 -80.619 34.207 +M43 H22 H22 H H 0 36.802 -79.420 36.206 +M43 H23 H23 H H 0 38.588 -80.819 35.795 +M43 H23A H23A H H 0 38.044 -81.216 34.367 +M43 H24 H24 H H 0 36.952 -82.046 36.858 +M43 H26 H26 H H 0 39.154 -84.967 37.250 +M43 H26A H26A H H 0 37.785 -84.380 37.814 +M43 H26B H26B H H 0 39.073 -83.448 37.722 +M43 H29 H29 H H 0 32.910 -83.200 35.687 +M43 H30 H30 H H 0 31.578 -81.460 37.440 +M43 H30A H30A H H 0 33.151 -81.261 37.455 +M43 H31 H31 H H 0 33.494 -83.420 38.207 +M43 H31A H31A H H 0 31.972 -83.800 37.987 +M43 H35 H35 H H 0 30.403 -82.381 35.579 +M43 H36 H36 H H 0 31.849 -83.449 33.375 +M43 H36A H36A H H 0 30.308 -83.102 33.268 +M43 H40 H40 H H 0 27.950 -78.860 33.064 +M43 H41 H41 H H 0 28.161 -76.572 34.355 +M43 H41A H41A H H 0 29.359 -77.387 34.985 +M43 H42 H42 H H 0 27.726 -79.089 35.605 +M43 H42A H42A H H 0 26.600 -78.066 35.165 +M43 H47 H47 H H 0 27.132 -76.454 31.601 +M43 H47A H47A H H 0 28.287 -75.841 30.706 +M43 H47B H47B H H 0 28.273 -75.585 32.253 +M43 H48 H48 H H 0 27.846 -78.241 30.111 +M43 H48A H48A H H 0 28.664 -79.396 30.836 +M43 HN51 HN51 H H 0 31.656 -77.627 30.064 +M43 H52 H52 H H 0 33.152 -73.797 31.759 +M43 H53 H53 H H 0 33.683 -74.149 34.471 +M43 H53A H53A H H 0 32.167 -74.228 34.080 +M43 H54 H54 H H 0 32.289 -72.040 33.154 +M43 H54A H54A H H 0 33.794 -71.945 33.642 +M43 H59 H59 H H 0 36.921 -74.550 32.712 +M43 H59A H59A H H 0 35.902 -74.586 33.926 +M43 H59B H59B H H 0 35.968 -73.301 32.986 +M43 H60 H60 H H 0 34.835 -75.249 30.038 +M43 H60A H60A H H 0 36.296 -75.007 30.502 +M43 HN62 HN62 H H 0 34.192 -72.058 29.045 +M43 HN6A HN6A H H 0 33.527 -73.414 29.320 loop_ _chem_comp_acedrg.comp_id @@ -260,10 +259,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M43 N09 NI SING n 2.1 0.06 2.1 0.06 -M43 N13 NI SING n 2.1 0.06 2.1 0.06 -M43 NI N17 SING n 2.1 0.06 2.1 0.06 -M43 N21 NI SING n 2.1 0.06 2.1 0.06 +M43 N09 NI SINGLE n 2.1 0.06 2.1 0.06 +M43 N13 NI SINGLE n 2.1 0.06 2.1 0.06 +M43 NI N17 SINGLE n 2.1 0.06 2.1 0.06 +M43 N21 NI SINGLE n 2.1 0.06 2.1 0.06 M43 O01 C02 SINGLE n 1.249 0.0161 1.249 0.0161 M43 C02 O03 DOUBLE n 1.249 0.0161 1.249 0.0161 M43 C02 C04 SINGLE n 1.518 0.0135 1.518 0.0135 @@ -389,236 +388,244 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M43 O01 C02 O03 125.999 3.00 -M43 O01 C02 C04 117.000 3.00 -M43 O03 C02 C04 117.000 3.00 -M43 C02 C04 C05 112.827 3.00 -M43 C02 C04 H04 108.667 1.50 -M43 C02 C04 H04A 108.667 1.50 -M43 C05 C04 H04 108.631 1.50 -M43 C05 C04 H04A 108.631 1.50 -M43 H04 C04 H04A 107.733 1.50 -M43 C04 C05 C06 113.530 3.00 -M43 C04 C05 C22 115.715 3.00 -M43 C04 C05 H05 108.224 2.51 -M43 C06 C05 C22 104.071 2.36 -M43 C06 C05 H05 108.340 1.99 -M43 C22 C05 H05 108.361 1.50 -M43 C05 C06 C07 118.538 3.00 -M43 C05 C06 N21 104.755 3.00 -M43 C05 C06 H06 108.931 3.00 -M43 C07 C06 N21 110.055 3.00 -M43 C07 C06 H06 109.175 1.50 -M43 N21 C06 H06 108.777 1.50 -M43 C06 C07 C08 112.855 3.00 -M43 C06 C07 H07 109.047 1.50 -M43 C06 C07 H07A 109.047 1.50 -M43 C08 C07 H07 109.451 1.50 -M43 C08 C07 H07A 109.451 1.50 -M43 H07 C07 H07A 107.466 1.50 -M43 C07 C08 N09 123.357 3.00 -M43 C07 C08 C58 122.633 3.00 -M43 N09 C08 C58 114.010 2.95 -M43 C08 N09 C10 108.128 3.00 -M43 N09 C10 C11 110.055 3.00 -M43 N09 C10 C52 104.755 3.00 -M43 N09 C10 H10 110.121 1.50 -M43 C11 C10 C52 113.530 3.00 -M43 C11 C10 H10 108.531 2.84 -M43 C52 C10 H10 110.152 2.22 -M43 C10 C11 C12 119.045 3.00 -M43 C10 C11 H11 109.243 1.50 -M43 C10 C11 H11A 109.243 1.50 -M43 C12 C11 H11 108.255 1.50 -M43 C12 C11 H11A 108.255 1.50 -M43 H11 C11 H11A 107.086 1.50 -M43 C11 C12 N13 109.318 2.92 -M43 C11 C12 C46 115.105 3.00 -M43 C11 C12 N51 111.721 1.50 -M43 N13 C12 C46 104.598 1.76 -M43 N13 C12 N51 112.189 3.00 -M43 C46 C12 N51 103.112 1.50 -M43 C12 N13 C14 107.888 3.00 -M43 N13 C14 C15 124.145 3.00 -M43 N13 C14 C40 113.240 2.95 -M43 C15 C14 C40 122.616 3.00 -M43 C14 C15 C16 124.283 3.00 -M43 C14 C15 H15 117.859 2.75 -M43 C16 C15 H15 117.859 2.75 -M43 C15 C16 N17 123.425 3.00 -M43 C15 C16 C35 123.392 3.00 -M43 N17 C16 C35 113.183 1.78 -M43 C16 N17 C18 108.295 1.50 -M43 N17 C18 C19 124.332 3.00 -M43 N17 C18 C29 111.997 1.50 -M43 C19 C18 C29 123.671 3.00 -M43 C18 C19 C20 118.881 3.00 -M43 C18 C19 C27 123.417 3.00 -M43 C20 C19 C27 117.702 2.75 -M43 C19 C20 N21 124.079 3.00 -M43 C19 C20 C22 121.595 3.00 -M43 N21 C20 C22 114.326 2.49 -M43 C06 N21 C20 107.645 1.50 -M43 C05 C22 C20 102.121 3.00 -M43 C05 C22 C23 114.648 3.00 -M43 C05 C22 H22 108.129 1.50 -M43 C20 C22 C23 109.251 3.00 -M43 C20 C22 H22 107.201 1.50 -M43 C23 C22 H22 108.414 2.16 -M43 C22 C23 C24 111.389 3.00 -M43 C22 C23 H23 109.623 1.50 -M43 C22 C23 H23A 109.623 1.50 -M43 C24 C23 H23 109.134 1.50 -M43 C24 C23 H23A 109.134 1.50 -M43 H23 C23 H23A 107.946 1.50 -M43 C23 C24 S25 110.067 3.00 -M43 C23 C24 C27 111.053 2.87 -M43 C23 C24 H24 108.722 3.00 -M43 S25 C24 C27 107.200 3.00 -M43 S25 C24 H24 108.253 1.92 -M43 C27 C24 H24 108.732 1.50 -M43 C24 S25 C26 101.634 3.00 -M43 S25 C26 H26 109.458 1.50 -M43 S25 C26 H26A 109.458 1.50 -M43 S25 C26 H26B 109.458 1.50 -M43 H26 C26 H26A 109.529 3.00 -M43 H26 C26 H26B 109.529 3.00 -M43 H26A C26 H26B 109.529 3.00 -M43 C19 C27 C24 119.786 3.00 -M43 C19 C27 O28 120.859 1.77 -M43 C24 C27 O28 119.356 2.31 -M43 C18 C29 C30 113.181 3.00 -M43 C18 C29 C35 101.706 1.50 -M43 C18 C29 H29 109.880 3.00 -M43 C30 C29 C35 114.087 3.00 -M43 C30 C29 H29 109.079 1.50 -M43 C35 C29 H29 109.518 3.00 -M43 C29 C30 C31 114.776 1.50 -M43 C29 C30 H30 108.741 1.50 -M43 C29 C30 H30A 108.741 1.50 -M43 C31 C30 H30 108.901 1.50 -M43 C31 C30 H30A 108.901 1.50 -M43 H30 C30 H30A 107.711 1.50 -M43 C30 C31 C32 113.560 3.00 -M43 C30 C31 H31 108.907 1.50 -M43 C30 C31 H31A 108.907 1.50 -M43 C32 C31 H31 108.600 1.50 -M43 C32 C31 H31A 108.600 1.50 -M43 H31 C31 H31A 107.539 1.50 -M43 C31 C32 O33 118.035 1.95 -M43 C31 C32 O34 118.035 1.95 -M43 O33 C32 O34 123.930 1.82 -M43 C16 C35 C29 101.953 1.50 -M43 C16 C35 C36 111.549 3.00 -M43 C16 C35 H35 111.033 3.00 -M43 C29 C35 C36 113.530 3.00 -M43 C29 C35 H35 109.667 3.00 -M43 C36 C35 H35 108.346 3.00 -M43 C35 C36 C37 112.827 3.00 -M43 C35 C36 H36 108.626 1.50 -M43 C35 C36 H36A 108.626 1.50 -M43 C37 C36 H36 108.667 1.50 -M43 C37 C36 H36A 108.667 1.50 -M43 H36 C36 H36A 107.554 1.50 -M43 C36 C37 O38 117.000 3.00 -M43 C36 C37 O39 117.000 3.00 -M43 O38 C37 O39 125.999 3.00 -M43 C14 C40 C41 111.549 3.00 -M43 C14 C40 C46 103.456 3.00 -M43 C14 C40 H40 110.301 3.00 -M43 C41 C40 C46 114.165 3.00 -M43 C41 C40 H40 107.866 2.18 -M43 C46 C40 H40 108.031 2.18 -M43 C40 C41 C42 113.970 3.00 -M43 C40 C41 H41 108.487 1.50 -M43 C40 C41 H41A 108.487 1.50 -M43 C42 C41 H41 108.714 1.50 -M43 C42 C41 H41A 108.714 1.50 -M43 H41 C41 H41A 107.238 1.50 -M43 C41 C42 C43 113.560 3.00 -M43 C41 C42 H42 108.868 1.50 -M43 C41 C42 H42A 108.868 1.50 -M43 C43 C42 H42 108.600 1.50 -M43 C43 C42 H42A 108.600 1.50 -M43 H42 C42 H42A 107.539 1.50 -M43 C42 C43 O44 118.035 1.95 -M43 C42 C43 O45 118.035 1.95 -M43 O44 C43 O45 123.930 1.82 -M43 C12 C46 C40 104.207 3.00 -M43 C12 C46 C47 115.424 1.50 -M43 C12 C46 C48 104.797 3.00 -M43 C40 C46 C47 113.988 1.50 -M43 C40 C46 C48 116.206 3.00 -M43 C47 C46 C48 110.913 1.50 -M43 C46 C47 H47 109.854 1.50 -M43 C46 C47 H47A 109.854 1.50 -M43 C46 C47 H47B 109.854 1.50 -M43 H47 C47 H47A 109.245 3.00 -M43 H47 C47 H47B 109.245 3.00 -M43 H47A C47 H47B 109.245 3.00 -M43 C46 C48 C49 103.456 3.00 -M43 C46 C48 H48 110.354 1.50 -M43 C46 C48 H48A 110.354 1.50 -M43 C49 C48 H48 110.552 1.50 -M43 C49 C48 H48A 110.552 1.50 -M43 H48 C48 H48A 108.834 1.85 -M43 C48 C49 O50 126.747 1.50 -M43 C48 C49 N51 108.591 1.50 -M43 O50 C49 N51 124.662 1.50 -M43 C12 N51 C49 113.028 1.50 -M43 C12 N51 HN51 123.866 3.00 -M43 C49 N51 HN51 123.106 1.50 -M43 C10 C52 C53 115.458 3.00 -M43 C10 C52 C58 104.595 3.00 -M43 C10 C52 H52 107.700 2.40 -M43 C53 C52 C58 113.530 3.00 -M43 C53 C52 H52 107.860 2.04 -M43 C58 C52 H52 107.215 1.50 -M43 C52 C53 C54 113.680 2.22 -M43 C52 C53 H53 108.584 1.50 -M43 C52 C53 H53A 108.584 1.50 -M43 C54 C53 H53 108.901 1.50 -M43 C54 C53 H53A 108.901 1.50 -M43 H53 C53 H53A 107.711 1.50 -M43 C53 C54 C55 113.560 3.00 -M43 C53 C54 H54 108.907 1.50 -M43 C53 C54 H54A 108.907 1.50 -M43 C55 C54 H54 108.600 1.50 -M43 C55 C54 H54A 108.600 1.50 -M43 H54 C54 H54A 107.539 1.50 -M43 C54 C55 O56 118.035 1.95 -M43 C54 C55 O57 118.035 1.95 -M43 O56 C55 O57 123.930 1.82 -M43 C08 C58 C52 103.889 3.00 -M43 C08 C58 C59 111.549 3.00 -M43 C08 C58 C60 111.549 3.00 -M43 C52 C58 C59 112.967 3.00 -M43 C52 C58 C60 111.777 3.00 -M43 C59 C58 C60 110.778 1.50 -M43 C58 C59 H59 109.463 1.50 -M43 C58 C59 H59A 109.463 1.50 -M43 C58 C59 H59B 109.463 1.50 -M43 H59 C59 H59A 109.332 1.58 -M43 H59 C59 H59B 109.332 1.58 -M43 H59A C59 H59B 109.332 1.58 -M43 C58 C60 C61 115.438 2.39 -M43 C58 C60 H60 108.418 1.50 -M43 C58 C60 H60A 108.418 1.50 -M43 C61 C60 H60 108.462 1.50 -M43 C61 C60 H60A 108.462 1.50 -M43 H60 C60 H60A 107.490 1.50 -M43 C60 C61 N62 116.762 3.00 -M43 C60 C61 O63 121.175 2.80 -M43 N62 C61 O63 122.063 1.50 -M43 C61 N62 HN62 119.975 1.50 -M43 C61 N62 HN6A 119.975 1.50 -M43 HN62 N62 HN6A 120.050 3.00 -M43 N13 NI N17 90.0 5.0 -M43 N13 NI N09 90.0 5.0 -M43 N13 NI N21 180.0 5.0 -M43 N17 NI N09 180.0 5.0 -M43 N17 NI N21 90.0 5.0 -M43 N09 NI N21 90.0 5.0 +M43 NI N09 C08 125.9360 5.0 +M43 NI N09 C10 125.9360 5.0 +M43 NI N13 C12 126.0560 5.0 +M43 NI N13 C14 126.0560 5.0 +M43 NI N17 C16 125.8525 5.0 +M43 NI N17 C18 125.8525 5.0 +M43 NI N21 C06 126.1775 5.0 +M43 NI N21 C20 126.1775 5.0 +M43 O01 C02 O03 125.999 3.00 +M43 O01 C02 C04 117.000 3.00 +M43 O03 C02 C04 117.000 3.00 +M43 C02 C04 C05 112.827 3.00 +M43 C02 C04 H04 108.667 1.50 +M43 C02 C04 H04A 108.667 1.50 +M43 C05 C04 H04 108.631 1.50 +M43 C05 C04 H04A 108.631 1.50 +M43 H04 C04 H04A 107.733 1.50 +M43 C04 C05 C06 113.530 3.00 +M43 C04 C05 C22 115.715 3.00 +M43 C04 C05 H05 108.224 2.51 +M43 C06 C05 C22 104.071 2.36 +M43 C06 C05 H05 108.340 1.99 +M43 C22 C05 H05 108.361 1.50 +M43 C05 C06 C07 118.538 3.00 +M43 C05 C06 N21 104.755 3.00 +M43 C05 C06 H06 108.931 3.00 +M43 C07 C06 N21 110.055 3.00 +M43 C07 C06 H06 109.175 1.50 +M43 N21 C06 H06 108.777 1.50 +M43 C06 C07 C08 112.855 3.00 +M43 C06 C07 H07 109.047 1.50 +M43 C06 C07 H07A 109.047 1.50 +M43 C08 C07 H07 109.451 1.50 +M43 C08 C07 H07A 109.451 1.50 +M43 H07 C07 H07A 107.466 1.50 +M43 C07 C08 N09 123.357 3.00 +M43 C07 C08 C58 122.633 3.00 +M43 N09 C08 C58 114.010 2.95 +M43 C08 N09 C10 108.128 3.00 +M43 N09 C10 C11 110.055 3.00 +M43 N09 C10 C52 104.755 3.00 +M43 N09 C10 H10 110.121 1.50 +M43 C11 C10 C52 113.530 3.00 +M43 C11 C10 H10 108.531 2.84 +M43 C52 C10 H10 110.152 2.22 +M43 C10 C11 C12 119.045 3.00 +M43 C10 C11 H11 109.243 1.50 +M43 C10 C11 H11A 109.243 1.50 +M43 C12 C11 H11 108.255 1.50 +M43 C12 C11 H11A 108.255 1.50 +M43 H11 C11 H11A 107.086 1.50 +M43 C11 C12 N13 109.318 2.92 +M43 C11 C12 C46 115.105 3.00 +M43 C11 C12 N51 111.721 1.50 +M43 N13 C12 C46 104.598 1.76 +M43 N13 C12 N51 112.189 3.00 +M43 C46 C12 N51 103.112 1.50 +M43 C12 N13 C14 107.888 3.00 +M43 N13 C14 C15 124.145 3.00 +M43 N13 C14 C40 113.240 2.95 +M43 C15 C14 C40 122.616 3.00 +M43 C14 C15 C16 124.283 3.00 +M43 C14 C15 H15 117.859 2.75 +M43 C16 C15 H15 117.859 2.75 +M43 C15 C16 N17 123.425 3.00 +M43 C15 C16 C35 123.392 3.00 +M43 N17 C16 C35 113.183 1.78 +M43 C16 N17 C18 108.295 1.50 +M43 N17 C18 C19 124.332 3.00 +M43 N17 C18 C29 111.997 1.50 +M43 C19 C18 C29 123.671 3.00 +M43 C18 C19 C20 118.881 3.00 +M43 C18 C19 C27 123.417 3.00 +M43 C20 C19 C27 117.702 2.75 +M43 C19 C20 N21 124.079 3.00 +M43 C19 C20 C22 121.595 3.00 +M43 N21 C20 C22 114.326 2.49 +M43 C06 N21 C20 107.645 1.50 +M43 C05 C22 C20 102.121 3.00 +M43 C05 C22 C23 114.648 3.00 +M43 C05 C22 H22 108.129 1.50 +M43 C20 C22 C23 109.251 3.00 +M43 C20 C22 H22 107.201 1.50 +M43 C23 C22 H22 108.414 2.16 +M43 C22 C23 C24 111.389 3.00 +M43 C22 C23 H23 109.623 1.50 +M43 C22 C23 H23A 109.623 1.50 +M43 C24 C23 H23 109.134 1.50 +M43 C24 C23 H23A 109.134 1.50 +M43 H23 C23 H23A 107.946 1.50 +M43 C23 C24 S25 110.067 3.00 +M43 C23 C24 C27 111.053 2.87 +M43 C23 C24 H24 108.722 3.00 +M43 S25 C24 C27 107.200 3.00 +M43 S25 C24 H24 108.253 1.92 +M43 C27 C24 H24 108.732 1.50 +M43 C24 S25 C26 101.634 3.00 +M43 S25 C26 H26 109.458 1.50 +M43 S25 C26 H26A 109.458 1.50 +M43 S25 C26 H26B 109.458 1.50 +M43 H26 C26 H26A 109.529 3.00 +M43 H26 C26 H26B 109.529 3.00 +M43 H26A C26 H26B 109.529 3.00 +M43 C19 C27 C24 119.786 3.00 +M43 C19 C27 O28 120.859 1.77 +M43 C24 C27 O28 119.356 2.31 +M43 C18 C29 C30 113.181 3.00 +M43 C18 C29 C35 101.706 1.50 +M43 C18 C29 H29 109.880 3.00 +M43 C30 C29 C35 114.087 3.00 +M43 C30 C29 H29 109.079 1.50 +M43 C35 C29 H29 109.518 3.00 +M43 C29 C30 C31 114.776 1.50 +M43 C29 C30 H30 108.741 1.50 +M43 C29 C30 H30A 108.741 1.50 +M43 C31 C30 H30 108.901 1.50 +M43 C31 C30 H30A 108.901 1.50 +M43 H30 C30 H30A 107.711 1.50 +M43 C30 C31 C32 113.560 3.00 +M43 C30 C31 H31 108.907 1.50 +M43 C30 C31 H31A 108.907 1.50 +M43 C32 C31 H31 108.600 1.50 +M43 C32 C31 H31A 108.600 1.50 +M43 H31 C31 H31A 107.539 1.50 +M43 C31 C32 O33 118.035 1.95 +M43 C31 C32 O34 118.035 1.95 +M43 O33 C32 O34 123.930 1.82 +M43 C16 C35 C29 101.953 1.50 +M43 C16 C35 C36 111.549 3.00 +M43 C16 C35 H35 111.033 3.00 +M43 C29 C35 C36 113.530 3.00 +M43 C29 C35 H35 109.667 3.00 +M43 C36 C35 H35 108.346 3.00 +M43 C35 C36 C37 112.827 3.00 +M43 C35 C36 H36 108.626 1.50 +M43 C35 C36 H36A 108.626 1.50 +M43 C37 C36 H36 108.667 1.50 +M43 C37 C36 H36A 108.667 1.50 +M43 H36 C36 H36A 107.554 1.50 +M43 C36 C37 O38 117.000 3.00 +M43 C36 C37 O39 117.000 3.00 +M43 O38 C37 O39 125.999 3.00 +M43 C14 C40 C41 111.549 3.00 +M43 C14 C40 C46 103.456 3.00 +M43 C14 C40 H40 110.301 3.00 +M43 C41 C40 C46 114.165 3.00 +M43 C41 C40 H40 107.866 2.18 +M43 C46 C40 H40 108.031 2.18 +M43 C40 C41 C42 113.970 3.00 +M43 C40 C41 H41 108.487 1.50 +M43 C40 C41 H41A 108.487 1.50 +M43 C42 C41 H41 108.714 1.50 +M43 C42 C41 H41A 108.714 1.50 +M43 H41 C41 H41A 107.238 1.50 +M43 C41 C42 C43 113.560 3.00 +M43 C41 C42 H42 108.868 1.50 +M43 C41 C42 H42A 108.868 1.50 +M43 C43 C42 H42 108.600 1.50 +M43 C43 C42 H42A 108.600 1.50 +M43 H42 C42 H42A 107.539 1.50 +M43 C42 C43 O44 118.035 1.95 +M43 C42 C43 O45 118.035 1.95 +M43 O44 C43 O45 123.930 1.82 +M43 C12 C46 C40 104.207 3.00 +M43 C12 C46 C47 115.424 1.50 +M43 C12 C46 C48 104.797 3.00 +M43 C40 C46 C47 113.988 1.50 +M43 C40 C46 C48 116.206 3.00 +M43 C47 C46 C48 110.913 1.50 +M43 C46 C47 H47 109.854 1.50 +M43 C46 C47 H47A 109.854 1.50 +M43 C46 C47 H47B 109.854 1.50 +M43 H47 C47 H47A 109.245 3.00 +M43 H47 C47 H47B 109.245 3.00 +M43 H47A C47 H47B 109.245 3.00 +M43 C46 C48 C49 103.456 3.00 +M43 C46 C48 H48 110.354 1.50 +M43 C46 C48 H48A 110.354 1.50 +M43 C49 C48 H48 110.552 1.50 +M43 C49 C48 H48A 110.552 1.50 +M43 H48 C48 H48A 108.834 1.85 +M43 C48 C49 O50 126.747 1.50 +M43 C48 C49 N51 108.591 1.50 +M43 O50 C49 N51 124.662 1.50 +M43 C12 N51 C49 113.028 1.50 +M43 C12 N51 HN51 123.866 3.00 +M43 C49 N51 HN51 123.106 1.50 +M43 C10 C52 C53 115.458 3.00 +M43 C10 C52 C58 104.595 3.00 +M43 C10 C52 H52 107.700 2.40 +M43 C53 C52 C58 113.530 3.00 +M43 C53 C52 H52 107.860 2.04 +M43 C58 C52 H52 107.215 1.50 +M43 C52 C53 C54 113.680 2.22 +M43 C52 C53 H53 108.584 1.50 +M43 C52 C53 H53A 108.584 1.50 +M43 C54 C53 H53 108.901 1.50 +M43 C54 C53 H53A 108.901 1.50 +M43 H53 C53 H53A 107.711 1.50 +M43 C53 C54 C55 113.560 3.00 +M43 C53 C54 H54 108.907 1.50 +M43 C53 C54 H54A 108.907 1.50 +M43 C55 C54 H54 108.600 1.50 +M43 C55 C54 H54A 108.600 1.50 +M43 H54 C54 H54A 107.539 1.50 +M43 C54 C55 O56 118.035 1.95 +M43 C54 C55 O57 118.035 1.95 +M43 O56 C55 O57 123.930 1.82 +M43 C08 C58 C52 103.889 3.00 +M43 C08 C58 C59 111.549 3.00 +M43 C08 C58 C60 111.549 3.00 +M43 C52 C58 C59 112.967 3.00 +M43 C52 C58 C60 111.777 3.00 +M43 C59 C58 C60 110.778 1.50 +M43 C58 C59 H59 109.463 1.50 +M43 C58 C59 H59A 109.463 1.50 +M43 C58 C59 H59B 109.463 1.50 +M43 H59 C59 H59A 109.332 1.58 +M43 H59 C59 H59B 109.332 1.58 +M43 H59A C59 H59B 109.332 1.58 +M43 C58 C60 C61 115.438 2.39 +M43 C58 C60 H60 108.418 1.50 +M43 C58 C60 H60A 108.418 1.50 +M43 C61 C60 H60 108.462 1.50 +M43 C61 C60 H60A 108.462 1.50 +M43 H60 C60 H60A 107.490 1.50 +M43 C60 C61 N62 116.762 3.00 +M43 C60 C61 O63 121.175 2.80 +M43 N62 C61 O63 122.063 1.50 +M43 C61 N62 HN62 119.975 1.50 +M43 C61 N62 HN6A 119.975 1.50 +M43 HN62 N62 HN6A 120.050 3.00 +M43 N09 NI N13 90.0 5.0 +M43 N09 NI N17 180.0 5.0 +M43 N09 NI N21 90.0 5.0 +M43 N13 NI N17 90.0 5.0 +M43 N13 NI N21 180.0 5.0 +M43 N17 NI N21 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -630,69 +637,62 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M43 sp3_sp3_118 C10 C11 C12 N13 180.000 10.0 3 -M43 sp2_sp3_14 C14 N13 C12 C11 120.000 20.0 6 -M43 sp3_sp3_41 C11 C12 C46 C47 60.000 10.0 3 -M43 sp2_sp3_59 C49 N51 C12 C11 120.000 20.0 6 -M43 sp2_sp2_5 C40 C14 N13 C12 0.000 5.0 1 -M43 sp2_sp2_19 C40 C14 C15 C16 180.000 5.0 2 -M43 sp2_sp2_22 N13 C14 C15 H15 180.000 5.0 2 -M43 sp2_sp3_20 C15 C14 C40 C41 -60.000 20.0 6 -M43 sp2_sp2_23 C14 C15 C16 C35 180.000 5.0 2 -M43 sp2_sp2_26 H15 C15 C16 N17 180.000 5.0 2 -M43 sp2_sp2_11 C35 C16 N17 C18 0.000 5.0 1 -M43 sp2_sp3_68 C15 C16 C35 C36 -60.000 20.0 6 -M43 sp2_sp2_13 C29 C18 N17 C16 0.000 5.0 1 -M43 sp2_sp2_27 C29 C18 C19 C20 180.000 5.0 2 -M43 sp2_sp2_30 N17 C18 C19 C27 180.000 5.0 2 -M43 sp2_sp3_29 N17 C18 C29 C30 120.000 20.0 6 -M43 sp2_sp2_15 C27 C19 C20 C22 0.000 5.0 1 -M43 sp2_sp2_18 C18 C19 C20 N21 0.000 5.0 1 -M43 sp2_sp2_31 C20 C19 C27 C24 0.000 5.0 1 -M43 sp2_sp2_34 C18 C19 C27 O28 0.000 5.0 1 -M43 sp2_sp2_1 C22 C20 N21 C06 0.000 5.0 1 -M43 sp2_sp3_5 C19 C20 C22 C05 120.000 20.0 6 -M43 sp2_sp3_41 O01 C02 C04 C05 120.000 20.0 6 -M43 sp3_sp3_67 C05 C22 C23 C24 -60.000 10.0 3 -M43 sp3_sp3_74 C22 C23 C24 S25 60.000 10.0 3 -M43 sp3_sp3_127 C23 C24 S25 C26 180.000 10.0 3 -M43 sp2_sp3_38 O28 C27 C24 S25 -60.000 20.0 6 -M43 sp3_sp3_130 H26 C26 S25 C24 180.000 10.0 3 -M43 sp3_sp3_133 C18 C29 C30 C31 180.000 10.0 3 -M43 sp3_sp3_59 C30 C29 C35 C36 -60.000 10.0 3 -M43 sp3_sp3_142 C29 C30 C31 C32 180.000 10.0 3 -M43 sp2_sp3_71 O33 C32 C31 C30 120.000 20.0 6 -M43 sp3_sp3_151 C16 C35 C36 C37 180.000 10.0 3 -M43 sp2_sp3_77 O38 C37 C36 C35 120.000 20.0 6 -M43 sp3_sp3_160 C14 C40 C41 C42 180.000 10.0 3 -M43 sp3_sp3_32 C41 C40 C46 C47 -60.000 10.0 3 -M43 sp3_sp3_82 C02 C04 C05 C06 180.000 10.0 3 -M43 sp3_sp3_169 C40 C41 C42 C43 180.000 10.0 3 -M43 sp2_sp3_83 O44 C43 C42 C41 120.000 20.0 6 -M43 sp3_sp3_178 C12 C46 C47 H47 180.000 10.0 3 -M43 sp3_sp3_52 C47 C46 C48 C49 60.000 10.0 3 -M43 sp2_sp3_25 O50 C49 C48 C46 180.000 20.0 6 -M43 sp2_sp2_7 C48 C49 N51 C12 0.000 5.0 1 -M43 sp2_sp2_10 O50 C49 N51 HN51 0.000 5.0 1 -M43 sp3_sp3_94 C04 C05 C22 C20 60.000 10.0 3 -M43 sp3_sp3_5 C04 C05 C06 C07 60.000 10.0 3 -M43 sp3_sp3_187 C10 C52 C53 C54 180.000 10.0 3 -M43 sp3_sp3_23 C53 C52 C58 C59 -60.000 10.0 3 -M43 sp3_sp3_196 C52 C53 C54 C55 180.000 10.0 3 -M43 sp2_sp3_89 O56 C55 C54 C53 120.000 20.0 6 -M43 sp3_sp3_211 C60 C58 C59 H59 -60.000 10.0 3 -M43 sp3_sp3_220 C59 C58 C60 C61 -60.000 10.0 3 -M43 sp2_sp3_95 N62 C61 C60 C58 120.000 20.0 6 -M43 sp2_sp3_2 C20 N21 C06 C07 120.000 20.0 6 -M43 sp3_sp3_100 C05 C06 C07 C08 180.000 10.0 3 -M43 sp2_sp2_35 C60 C61 N62 HN62 180.000 5.0 2 -M43 sp2_sp2_38 O63 C61 N62 HN6A 180.000 5.0 2 -M43 sp2_sp3_47 N09 C08 C07 C06 -90.000 20.0 6 -M43 sp2_sp3_56 C07 C08 C58 C59 -60.000 20.0 6 -M43 sp2_sp2_3 C58 C08 N09 C10 0.000 5.0 1 -M43 sp2_sp3_11 C08 N09 C10 C11 120.000 20.0 6 -M43 sp3_sp3_109 N09 C10 C11 C12 180.000 10.0 3 -M43 sp3_sp3_14 C11 C10 C52 C53 60.000 10.0 3 +M43 sp3_sp3_1 C10 C11 C12 N13 180.000 10.0 3 +M43 sp2_sp3_1 C14 N13 C12 C11 120.000 20.0 6 +M43 sp3_sp3_2 C11 C12 C46 C47 60.000 10.0 3 +M43 sp2_sp3_2 C49 N51 C12 C11 120.000 20.0 6 +M43 sp2_sp2_1 C15 C14 N13 C12 180.000 5.0 1 +M43 sp2_sp2_2 N13 C14 C15 C16 0.000 5.0 2 +M43 sp2_sp3_3 C15 C14 C40 C41 -60.000 20.0 6 +M43 sp2_sp2_3 C14 C15 C16 N17 0.000 5.0 2 +M43 sp2_sp2_4 C15 C16 N17 C18 180.000 5.0 1 +M43 sp2_sp3_4 C15 C16 C35 C36 -60.000 20.0 6 +M43 sp2_sp2_5 C19 C18 N17 C16 180.000 5.0 1 +M43 sp2_sp2_6 N17 C18 C19 C20 0.000 5.0 2 +M43 sp2_sp3_5 N17 C18 C29 C30 120.000 20.0 6 +M43 sp2_sp2_7 C18 C19 C20 N21 0.000 5.0 1 +M43 sp2_sp2_8 C18 C19 C27 O28 0.000 5.0 1 +M43 sp2_sp2_9 C19 C20 N21 C06 180.000 5.0 1 +M43 sp2_sp3_6 C19 C20 C22 C05 120.000 20.0 6 +M43 sp2_sp3_7 O01 C02 C04 C05 120.000 20.0 6 +M43 sp3_sp3_3 C05 C22 C23 C24 -60.000 10.0 3 +M43 sp3_sp3_4 C22 C23 C24 S25 60.000 10.0 3 +M43 sp3_sp3_5 C23 C24 S25 C26 180.000 10.0 3 +M43 sp2_sp3_8 O28 C27 C24 S25 -60.000 20.0 6 +M43 sp3_sp3_6 H26 C26 S25 C24 180.000 10.0 3 +M43 sp3_sp3_7 C18 C29 C30 C31 180.000 10.0 3 +M43 sp3_sp3_8 C30 C29 C35 C36 -60.000 10.0 3 +M43 sp3_sp3_9 C29 C30 C31 C32 180.000 10.0 3 +M43 sp2_sp3_9 O33 C32 C31 C30 120.000 20.0 6 +M43 sp3_sp3_10 C16 C35 C36 C37 180.000 10.0 3 +M43 sp2_sp3_10 O38 C37 C36 C35 120.000 20.0 6 +M43 sp3_sp3_11 C14 C40 C41 C42 180.000 10.0 3 +M43 sp3_sp3_12 C41 C40 C46 C47 -60.000 10.0 3 +M43 sp3_sp3_13 C02 C04 C05 C06 180.000 10.0 3 +M43 sp3_sp3_14 C40 C41 C42 C43 180.000 10.0 3 +M43 sp2_sp3_11 O44 C43 C42 C41 120.000 20.0 6 +M43 sp3_sp3_15 C12 C46 C47 H47 180.000 10.0 3 +M43 sp3_sp3_16 C47 C46 C48 C49 60.000 10.0 3 +M43 sp2_sp3_12 O50 C49 C48 C46 180.000 20.0 6 +M43 sp2_sp2_10 O50 C49 N51 C12 180.000 5.0 1 +M43 sp3_sp3_17 C04 C05 C22 C20 60.000 10.0 3 +M43 sp3_sp3_18 C04 C05 C06 C07 60.000 10.0 3 +M43 sp3_sp3_19 C10 C52 C53 C54 180.000 10.0 3 +M43 sp3_sp3_20 C53 C52 C58 C59 -60.000 10.0 3 +M43 sp3_sp3_21 C52 C53 C54 C55 180.000 10.0 3 +M43 sp2_sp3_13 O56 C55 C54 C53 120.000 20.0 6 +M43 sp3_sp3_22 C60 C58 C59 H59 -60.000 10.0 3 +M43 sp3_sp3_23 C59 C58 C60 C61 -60.000 10.0 3 +M43 sp2_sp3_14 N62 C61 C60 C58 120.000 20.0 6 +M43 sp2_sp3_15 C20 N21 C06 C07 120.000 20.0 6 +M43 sp3_sp3_24 C05 C06 C07 C08 180.000 10.0 3 +M43 sp2_sp2_11 C60 C61 N62 HN62 180.000 5.0 2 +M43 sp2_sp3_16 N09 C08 C07 C06 -90.000 20.0 6 +M43 sp2_sp3_17 C07 C08 C58 C59 -60.000 20.0 6 +M43 sp2_sp2_12 C07 C08 N09 C10 180.000 5.0 1 +M43 sp2_sp3_18 C08 N09 C10 C11 120.000 20.0 6 +M43 sp3_sp3_25 N09 C10 C11 C12 180.000 10.0 3 +M43 sp3_sp3_26 C11 C10 C52 C53 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -720,6 +720,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +M43 plan-18 NI 0.060 +M43 plan-18 N09 0.060 +M43 plan-18 C08 0.060 +M43 plan-18 C10 0.060 +M43 plan-19 NI 0.060 +M43 plan-19 N13 0.060 +M43 plan-19 C12 0.060 +M43 plan-19 C14 0.060 +M43 plan-20 NI 0.060 +M43 plan-20 N17 0.060 +M43 plan-20 C16 0.060 +M43 plan-20 C18 0.060 +M43 plan-21 NI 0.060 +M43 plan-21 N21 0.060 +M43 plan-21 C06 0.060 +M43 plan-21 C20 0.060 M43 plan-1 C02 0.020 M43 plan-1 C04 0.020 M43 plan-1 O01 0.020 @@ -831,14 +847,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -M43 acedrg 290 "dictionary generator" -M43 acedrg_database 12 "data source" -M43 rdkit 2019.09.1 "Chemoinformatics tool" -M43 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M43 servalcat 0.4.62 'optimization tool' +M43 acedrg 311 'dictionary generator' +M43 'acedrg_database' 12 'data source' +M43 rdkit 2019.09.1 'Chemoinformatics tool' +M43 servalcat 0.4.93 'optimization tool' +M43 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/M6O.cif b/m/M6O.cif index c7828cfca0..23774d44a2 100644 --- a/m/M6O.cif +++ b/m/M6O.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level M6O M6O "lauric acid functionalized hexamolybdoaluminate" NON-POLYMER 72 42 . data_comp_M6O - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,85 +20,85 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -M6O AL43 AL43 AL AL 9.00 25.819 -7.983 28.595 -M6O MO44 MO44 MO MO 11.00 26.433 -8.757 26.257 -M6O MO45 MO45 MO MO 11.00 27.920 -7.112 27.480 -M6O MO46 MO46 MO MO 11.00 27.345 -6.389 29.847 -M6O MO47 MO47 MO MO 11.00 25.279 -7.308 30.978 -M6O MO48 MO48 MO MO 11.00 23.777 -8.954 29.748 -M6O MO49 MO49 MO MO 11.00 24.350 -9.681 27.396 -M6O C02 C02 C CH2 0 25.732 -5.317 27.767 -M6O C03 C03 C CH2 0 23.671 -6.254 28.890 -M6O C04 C04 C CH2 0 24.244 -6.985 26.538 -M6O C05 C05 C CT 0 24.287 -5.811 27.540 -M6O C06 C06 C C 0 23.452 -4.085 25.794 -M6O C07 C07 C CH2 0 22.124 -3.635 25.225 -M6O C08 C08 C CH2 0 19.107 0.487 24.362 -M6O C09 C09 C CH2 0 19.415 1.863 24.958 -M6O C10 C10 C CH2 0 20.772 2.484 24.626 -M6O C11 C11 C CH2 0 21.035 3.861 25.235 -M6O C12 C12 C CH2 0 22.323 4.556 24.797 -M6O C13 C13 C CH2 0 22.552 5.988 25.294 -M6O C14 C14 C CH3 0 23.355 6.158 26.573 -M6O C15 C15 C CH2 0 21.668 -2.253 25.721 -M6O C16 C16 C CH2 0 19.586 -0.753 25.125 -M6O C17 C17 C CH2 0 20.910 -1.382 24.684 -M6O N01 N01 N NH1 0 23.412 -4.743 26.980 -M6O O18 O18 O O -2 27.273 -8.674 27.745 -M6O O19 O19 O OC -1 26.612 -6.339 28.291 -M6O O20 O20 O O -2 26.675 -7.922 30.203 -M6O O21 O21 O OC -1 24.365 -7.353 29.521 -M6O O22 O22 O O -2 25.113 -9.636 28.926 -M6O O23 O23 O OC -1 24.989 -8.144 26.963 -M6O O24 O24 O O -2 27.212 -7.273 25.937 -M6O O25 O25 O O -2 28.662 -7.066 29.010 -M6O O26 O26 O O -2 26.035 -5.794 30.763 -M6O O27 O27 O O -2 24.625 -8.859 31.220 -M6O O28 O28 O O -2 22.974 -9.156 28.256 -M6O O29 O29 O O -2 25.748 -10.270 26.626 -M6O O30 O30 O O -2 25.812 -8.829 24.673 -M6O O31 O31 O O -2 27.719 -9.606 25.537 -M6O O32 O32 O O -2 29.369 -7.783 26.896 -M6O O33 O33 O O -2 28.682 -5.658 27.029 -M6O O34 O34 O O -2 28.021 -4.831 29.727 -M6O O35 O35 O O -2 26.013 -7.471 32.504 -M6O O36 O36 O O -2 24.039 -6.600 31.906 -M6O O37 O37 O O -2 22.330 -8.474 30.509 -M6O O38 O38 O O -2 23.253 -10.494 30.246 -M6O O39 O39 O O -2 23.892 -11.302 27.630 -M6O O40 O40 O O -2 23.439 -9.873 25.970 -M6O O41 O41 O O 0 24.487 -3.951 25.130 -M6O O42 O42 O O -2 28.311 -6.454 31.245 -M6O H1 H1 H H 0 25.725 -4.554 28.380 -M6O H2 H2 H H 0 26.104 -4.999 26.921 -M6O H3 H3 H H 0 22.739 -6.518 28.753 -M6O H4 H4 H H 0 23.658 -5.494 29.507 -M6O H5 H5 H H 0 24.605 -6.692 25.677 -M6O H6 H6 H H 0 23.314 -7.244 26.379 -M6O H7 H7 H H 0 21.438 -4.296 25.462 -M6O H8 H8 H H 0 22.198 -3.624 24.246 -M6O H9 H9 H H 0 19.475 0.455 23.450 -M6O H10 H10 H H 0 18.132 0.417 24.266 -M6O H11 H11 H H 0 19.334 1.804 25.936 -M6O H12 H12 H H 0 18.715 2.483 24.656 -M6O H13 H13 H H 0 20.848 2.555 23.648 -M6O H14 H14 H H 0 21.477 1.871 24.929 -M6O H15 H15 H H 0 21.053 3.767 26.213 -M6O H41 H41 H H 0 20.277 4.448 25.015 -M6O H16 H16 H H 0 22.331 4.599 23.815 -M6O H42 H42 H H 0 23.084 3.995 25.064 -M6O H17 H17 H H 0 21.683 6.429 25.417 -M6O H18 H18 H H 0 23.016 6.472 24.578 -M6O H19 H19 H H 0 23.416 7.106 26.797 -M6O H20 H20 H H 0 24.253 5.797 26.444 -M6O H21 H21 H H 0 22.916 5.680 27.302 -M6O H22 H22 H H 0 22.457 -1.750 26.022 -M6O H23 H23 H H 0 21.094 -2.383 26.508 -M6O H24 H24 H H 0 18.888 -1.439 25.050 -M6O H25 H25 H H 0 19.652 -0.525 26.079 -M6O H26 H26 H H 0 20.728 -1.923 23.884 -M6O H27 H27 H H 0 21.515 -0.661 24.401 -M6O H28 H28 H H 0 22.700 -4.568 27.456 +M6O AL43 AL43 AL AL 9.00 25.677 -8.219 28.491 +M6O MO44 MO44 MO MO 11.00 26.321 -8.868 25.949 +M6O MO45 MO45 MO MO 11.00 27.840 -7.095 27.320 +M6O MO46 MO46 MO MO 11.00 27.156 -6.395 29.839 +M6O MO47 MO47 MO MO 11.00 24.950 -7.468 30.982 +M6O MO48 MO48 MO MO 11.00 23.440 -9.239 29.615 +M6O MO49 MO49 MO MO 11.00 24.127 -9.948 27.096 +M6O C02 C02 C CH2 0 25.605 -5.630 27.754 +M6O C03 C03 C CH2 0 23.534 -6.646 28.824 +M6O C04 C04 C CH2 0 24.163 -7.313 26.462 +M6O C05 C05 C CT 0 24.175 -6.157 27.498 +M6O C06 C06 C C 0 23.414 -4.287 25.855 +M6O C07 C07 C CH2 0 22.339 -3.242 25.638 +M6O C08 C08 C CH2 0 19.795 0.805 25.666 +M6O C09 C09 C CH2 0 20.060 2.293 25.416 +M6O C10 C10 C CH2 0 20.497 2.702 24.009 +M6O C11 C11 C CH2 0 20.741 4.195 23.772 +M6O C12 C12 C CH2 0 22.189 4.678 23.844 +M6O C13 C13 C CH2 0 22.435 6.187 23.713 +M6O C14 C14 C CH3 0 22.740 6.943 24.996 +M6O C15 C15 C CH2 0 22.766 -1.840 26.094 +M6O C16 C16 C CH2 0 20.875 -0.030 26.360 +M6O C17 C17 C CH2 0 21.958 -0.665 25.485 +M6O N01 N01 N NH1 0 23.331 -5.041 26.985 +M6O O18 O18 O O -2 27.137 -8.646 27.431 +M6O O19 O19 O OC -1 26.509 -6.613 28.274 +M6O O20 O20 O O -2 26.391 -7.885 30.169 +M6O O21 O21 O OC -1 24.225 -7.730 29.459 +M6O O22 O22 O O -2 24.747 -9.813 28.681 +M6O O23 O23 O OC -1 24.929 -8.461 26.850 +M6O O24 O24 O O -2 27.232 -7.445 25.772 +M6O O25 O25 O O -2 28.370 -7.164 28.933 +M6O O26 O26 O O -2 25.849 -6.031 30.862 +M6O O27 O27 O O -2 24.426 -9.084 30.989 +M6O O28 O28 O O -2 22.790 -9.618 28.091 +M6O O29 O29 O O -2 25.661 -10.342 26.478 +M6O O30 O30 O O -1 25.830 -8.962 24.323 +M6O O31 O31 O O -1 27.634 -9.793 25.392 +M6O O32 O32 O O -1 29.327 -7.817 26.921 +M6O O33 O33 O O -1 28.649 -5.667 26.872 +M6O O34 O34 O O -1 27.825 -4.832 29.864 +M6O O35 O35 O O -1 25.703 -7.828 32.463 +M6O O36 O36 O O -1 23.735 -6.823 31.983 +M6O O37 O37 O O -1 21.942 -8.917 30.354 +M6O O38 O38 O O -1 23.146 -10.827 30.146 +M6O O39 O39 O O -1 23.920 -11.618 27.337 +M6O O40 O40 O O -1 23.212 -10.230 25.690 +M6O O41 O41 O O 0 24.320 -4.415 25.020 +M6O O42 O42 O O -1 28.164 -6.635 31.186 +M6O H1 H1 H H 0 25.568 -4.879 28.381 +M6O H2 H2 H H 0 25.980 -5.287 26.919 +M6O H3 H3 H H 0 22.611 -6.926 28.657 +M6O H4 H4 H H 0 23.492 -5.902 29.460 +M6O H5 H5 H H 0 24.521 -6.993 25.611 +M6O H6 H6 H H 0 23.240 -7.596 26.296 +M6O H7 H7 H H 0 21.526 -3.502 26.121 +M6O H8 H8 H H 0 22.120 -3.218 24.681 +M6O H9 H9 H H 0 19.582 0.378 24.805 +M6O H10 H10 H H 0 18.979 0.739 26.208 +M6O H11 H11 H H 0 20.744 2.602 26.051 +M6O H12 H12 H H 0 19.236 2.784 25.631 +M6O H13 H13 H H 0 19.806 2.404 23.377 +M6O H14 H14 H H 0 21.317 2.208 23.786 +M6O H15 H15 H H 0 20.212 4.708 24.423 +M6O H41 H41 H H 0 20.389 4.422 22.883 +M6O H16 H16 H H 0 22.689 4.250 23.115 +M6O H42 H42 H H 0 22.582 4.357 24.686 +M6O H17 H17 H H 0 21.658 6.609 23.286 +M6O H18 H18 H H 0 23.194 6.305 23.103 +M6O H19 H19 H H 0 22.863 7.891 24.795 +M6O H20 H20 H H 0 23.556 6.589 25.397 +M6O H21 H21 H H 0 21.999 6.839 25.622 +M6O H22 H22 H H 0 23.713 -1.711 25.863 +M6O H23 H23 H H 0 22.702 -1.797 27.074 +M6O H24 H24 H H 0 20.423 -0.748 26.856 +M6O H25 H25 H H 0 21.319 0.533 27.032 +M6O H26 H26 H H 0 21.542 -0.968 24.648 +M6O H27 H27 H H 0 22.595 0.040 25.239 +M6O H28 H28 H H 0 22.667 -4.822 27.509 loop_ _chem_comp_acedrg.comp_id @@ -188,48 +187,48 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -M6O O18 AL43 SING n 1.91 0.06 1.91 0.06 -M6O O18 MO44 SING n 1.7 0.02 1.7 0.02 -M6O O18 MO45 SING n 1.7 0.02 1.7 0.02 -M6O O19 AL43 SING n 1.91 0.06 1.91 0.06 -M6O O19 MO45 SING n 1.7 0.02 1.7 0.02 -M6O O19 MO46 SING n 1.7 0.02 1.7 0.02 -M6O O20 AL43 SING n 1.91 0.06 1.91 0.06 -M6O O20 MO46 SING n 1.7 0.02 1.7 0.02 -M6O O20 MO47 SING n 1.7 0.02 1.7 0.02 -M6O O21 AL43 SING n 1.91 0.06 1.91 0.06 -M6O O21 MO47 SING n 1.7 0.02 1.7 0.02 -M6O O21 MO48 SING n 1.7 0.02 1.7 0.02 -M6O O22 AL43 SING n 1.91 0.06 1.91 0.06 -M6O O22 MO48 SING n 1.7 0.02 1.7 0.02 -M6O O22 MO49 SING n 1.7 0.02 1.7 0.02 -M6O O23 AL43 SING n 1.91 0.06 1.91 0.06 -M6O O23 MO44 SING n 1.7 0.02 1.7 0.02 -M6O O23 MO49 SING n 1.7 0.02 1.7 0.02 -M6O O24 MO44 SING n 1.7 0.02 1.7 0.02 -M6O O24 MO45 SING n 1.7 0.02 1.7 0.02 -M6O O25 MO45 SING n 1.7 0.02 1.7 0.02 -M6O O25 MO46 SING n 1.7 0.02 1.7 0.02 -M6O O26 MO46 SING n 1.7 0.02 1.7 0.02 -M6O O26 MO47 SING n 1.7 0.02 1.7 0.02 -M6O O27 MO47 SING n 1.7 0.02 1.7 0.02 -M6O O27 MO48 SING n 1.7 0.02 1.7 0.02 -M6O O28 MO48 SING n 1.7 0.02 1.7 0.02 -M6O O28 MO49 SING n 1.7 0.02 1.7 0.02 -M6O O29 MO44 SING n 1.7 0.02 1.7 0.02 -M6O O29 MO49 SING n 1.7 0.02 1.7 0.02 -M6O O30 MO44 SING n 1.7 0.02 1.7 0.02 -M6O O31 MO44 SING n 1.7 0.02 1.7 0.02 -M6O O32 MO45 SING n 1.7 0.02 1.7 0.02 -M6O O33 MO45 SING n 1.7 0.02 1.7 0.02 -M6O O34 MO46 SING n 1.7 0.02 1.7 0.02 -M6O O35 MO47 SING n 1.7 0.02 1.7 0.02 -M6O O36 MO47 SING n 1.7 0.02 1.7 0.02 -M6O O37 MO48 SING n 1.7 0.02 1.7 0.02 -M6O O38 MO48 SING n 1.7 0.02 1.7 0.02 -M6O O39 MO49 SING n 1.7 0.02 1.7 0.02 -M6O O40 MO49 SING n 1.7 0.02 1.7 0.02 -M6O O42 MO46 SING n 1.7 0.02 1.7 0.02 +M6O O18 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O18 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O18 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O19 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O19 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O19 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O20 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O20 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O20 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O21 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O21 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O21 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O22 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O22 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O22 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O23 AL43 SINGLE n 1.91 0.06 1.91 0.06 +M6O O23 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O23 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O24 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O24 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O25 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O25 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O26 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O26 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O27 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O27 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O28 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O28 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O29 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O29 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O30 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O31 MO44 SINGLE n 1.7 0.02 1.7 0.02 +M6O O32 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O33 MO45 SINGLE n 1.7 0.02 1.7 0.02 +M6O O34 MO46 SINGLE n 1.7 0.02 1.7 0.02 +M6O O35 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O36 MO47 SINGLE n 1.7 0.02 1.7 0.02 +M6O O37 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O38 MO48 SINGLE n 1.7 0.02 1.7 0.02 +M6O O39 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O40 MO49 SINGLE n 1.7 0.02 1.7 0.02 +M6O O42 MO46 SINGLE n 1.7 0.02 1.7 0.02 M6O C02 C05 SINGLE n 1.512 0.0200 1.512 0.0200 M6O C02 O19 SINGLE n 1.421 0.0200 1.421 0.0200 M6O C03 C05 SINGLE n 1.512 0.0200 1.512 0.0200 @@ -288,216 +287,240 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -M6O AL43 O19 C02 109.47 5.0 -M6O AL43 O21 C03 109.47 5.0 -M6O AL43 O23 C04 109.47 5.0 -M6O MO44 O23 C04 109.47 5.0 -M6O MO45 O19 C02 109.47 5.0 -M6O MO46 O19 C02 109.47 5.0 -M6O MO47 O21 C03 109.47 5.0 -M6O MO48 O21 C03 109.47 5.0 -M6O MO49 O23 C04 109.47 5.0 -M6O C05 C02 O19 110.075 3.00 -M6O C05 C02 H1 109.546 1.50 -M6O C05 C02 H2 109.546 1.50 -M6O O19 C02 H1 109.206 3.00 -M6O O19 C02 H2 109.206 3.00 -M6O H1 C02 H2 108.532 3.00 -M6O C05 C03 O21 110.075 3.00 -M6O C05 C03 H3 109.546 1.50 -M6O C05 C03 H4 109.546 1.50 -M6O O21 C03 H3 109.206 3.00 -M6O O21 C03 H4 109.206 3.00 -M6O H3 C03 H4 108.532 3.00 -M6O C05 C04 O23 110.075 3.00 -M6O C05 C04 H5 109.546 1.50 -M6O C05 C04 H6 109.546 1.50 -M6O O23 C04 H5 109.206 3.00 -M6O O23 C04 H6 109.206 3.00 -M6O H5 C04 H6 108.532 3.00 -M6O C02 C05 C03 109.500 3.00 -M6O C02 C05 C04 109.500 3.00 -M6O C02 C05 N01 108.641 3.00 -M6O C03 C05 C04 109.500 3.00 -M6O C03 C05 N01 108.641 3.00 -M6O C04 C05 N01 108.641 3.00 -M6O C07 C06 N01 115.877 1.50 -M6O C07 C06 O41 121.549 1.50 -M6O N01 C06 O41 122.574 1.50 -M6O C06 C07 C15 112.779 1.69 -M6O C06 C07 H7 108.933 1.50 -M6O C06 C07 H8 108.933 1.50 -M6O C15 C07 H7 108.951 1.50 -M6O C15 C07 H8 108.951 1.50 -M6O H7 C07 H8 107.827 1.56 -M6O C09 C08 C16 114.444 3.00 -M6O C09 C08 H9 108.648 1.50 -M6O C09 C08 H10 108.648 1.50 -M6O C16 C08 H9 108.648 1.50 -M6O C16 C08 H10 108.648 1.50 -M6O H9 C08 H10 107.566 1.82 -M6O C08 C09 C10 114.444 3.00 -M6O C08 C09 H11 108.648 1.50 -M6O C08 C09 H12 108.648 1.50 -M6O C10 C09 H11 108.648 1.50 -M6O C10 C09 H12 108.648 1.50 -M6O H11 C09 H12 107.566 1.82 -M6O C09 C10 C11 114.444 3.00 -M6O C09 C10 H13 108.648 1.50 -M6O C09 C10 H14 108.648 1.50 -M6O C11 C10 H13 108.648 1.50 -M6O C11 C10 H14 108.648 1.50 -M6O H13 C10 H14 107.566 1.82 -M6O C10 C11 C12 114.444 3.00 -M6O C10 C11 H15 108.648 1.50 -M6O C10 C11 H41 108.648 1.50 -M6O C12 C11 H15 108.648 1.50 -M6O C12 C11 H41 108.648 1.50 -M6O H15 C11 H41 107.566 1.82 -M6O C11 C12 C13 114.717 3.00 -M6O C11 C12 H16 108.648 1.50 -M6O C11 C12 H42 108.648 1.50 -M6O C13 C12 H16 108.530 2.67 -M6O C13 C12 H42 108.530 2.67 -M6O H16 C12 H42 107.566 1.82 -M6O C12 C13 C14 114.014 3.00 -M6O C12 C13 H17 108.682 2.59 -M6O C12 C13 H18 108.682 2.59 -M6O C14 C13 H17 108.861 1.94 -M6O C14 C13 H18 108.861 1.94 -M6O H17 C13 H18 107.740 2.11 -M6O C13 C14 H19 109.544 1.50 -M6O C13 C14 H20 109.544 1.50 -M6O C13 C14 H21 109.544 1.50 -M6O H19 C14 H20 109.381 1.50 -M6O H19 C14 H21 109.381 1.50 -M6O H20 C14 H21 109.381 1.50 -M6O C07 C15 C17 113.359 1.65 -M6O C07 C15 H22 108.843 1.50 -M6O C07 C15 H23 108.843 1.50 -M6O C17 C15 H22 108.648 1.50 -M6O C17 C15 H23 108.648 1.50 -M6O H22 C15 H23 107.566 1.82 -M6O C08 C16 C17 114.444 3.00 -M6O C08 C16 H24 108.648 1.50 -M6O C08 C16 H25 108.648 1.50 -M6O C17 C16 H24 108.648 1.50 -M6O C17 C16 H25 108.648 1.50 -M6O H24 C16 H25 107.566 1.82 -M6O C15 C17 C16 114.444 3.00 -M6O C15 C17 H26 108.648 1.50 -M6O C15 C17 H27 108.648 1.50 -M6O C16 C17 H26 108.648 1.50 -M6O C16 C17 H27 108.648 1.50 -M6O H26 C17 H27 107.566 1.82 -M6O C05 N01 C06 127.441 2.54 -M6O C05 N01 H28 115.781 1.50 -M6O C06 N01 H28 116.778 2.29 -M6O O18 AL43 O19 90.0 5.0 -M6O O18 AL43 O20 90.0 5.0 -M6O O18 AL43 O21 180.0 5.0 -M6O O18 AL43 O22 90.0 5.0 -M6O O18 AL43 O23 90.0 5.0 -M6O O19 AL43 O20 90.0 5.0 -M6O O19 AL43 O21 90.0 5.0 -M6O O19 AL43 O22 180.0 5.0 -M6O O19 AL43 O23 90.0 5.0 -M6O O20 AL43 O21 90.0 5.0 -M6O O20 AL43 O22 90.0 5.0 -M6O O20 AL43 O23 180.0 5.0 -M6O O21 AL43 O22 90.0 5.0 -M6O O21 AL43 O23 90.0 5.0 -M6O O22 AL43 O23 90.0 5.0 -M6O O24 MO44 O31 90.0 5.0 -M6O O24 MO44 O18 90.0 5.0 -M6O O24 MO44 O30 90.0 5.0 -M6O O24 MO44 O23 90.0 5.0 -M6O O24 MO44 O29 180.0 5.0 -M6O O31 MO44 O18 90.0 5.0 -M6O O31 MO44 O30 90.0 5.0 -M6O O31 MO44 O23 180.0 5.0 -M6O O31 MO44 O29 90.0 5.0 -M6O O18 MO44 O30 180.0 5.0 -M6O O18 MO44 O23 90.0 5.0 -M6O O18 MO44 O29 90.0 5.0 -M6O O30 MO44 O23 90.0 5.0 -M6O O30 MO44 O29 90.0 5.0 -M6O O23 MO44 O29 90.0 5.0 -M6O O24 MO45 O32 90.0 5.0 -M6O O24 MO45 O18 90.0 5.0 -M6O O24 MO45 O19 90.0 5.0 -M6O O24 MO45 O25 180.0 5.0 -M6O O24 MO45 O33 90.0 5.0 -M6O O32 MO45 O18 90.0 5.0 -M6O O32 MO45 O19 180.0 5.0 -M6O O32 MO45 O25 90.0 5.0 -M6O O32 MO45 O33 90.0 5.0 -M6O O18 MO45 O19 90.0 5.0 -M6O O18 MO45 O25 90.0 5.0 -M6O O18 MO45 O33 180.0 5.0 -M6O O19 MO45 O25 90.0 5.0 -M6O O19 MO45 O33 90.0 5.0 -M6O O25 MO45 O33 90.0 5.0 -M6O O19 MO46 O20 90.0 5.0 -M6O O19 MO46 O25 90.0 5.0 -M6O O19 MO46 O42 180.0 5.0 -M6O O19 MO46 O34 90.0 5.0 -M6O O19 MO46 O26 90.0 5.0 -M6O O20 MO46 O25 90.0 5.0 -M6O O20 MO46 O42 90.0 5.0 -M6O O20 MO46 O34 180.0 5.0 -M6O O20 MO46 O26 90.0 5.0 -M6O O25 MO46 O42 90.0 5.0 -M6O O25 MO46 O34 90.0 5.0 -M6O O25 MO46 O26 180.0 5.0 -M6O O42 MO46 O34 90.0 5.0 -M6O O42 MO46 O26 90.0 5.0 -M6O O34 MO46 O26 90.0 5.0 -M6O O20 MO47 O35 90.0 5.0 -M6O O20 MO47 O26 90.0 5.0 -M6O O20 MO47 O21 90.0 5.0 -M6O O20 MO47 O27 90.0 5.0 -M6O O20 MO47 O36 180.0 5.0 -M6O O35 MO47 O26 90.0 5.0 -M6O O35 MO47 O21 180.0 5.0 -M6O O35 MO47 O27 90.0 5.0 -M6O O35 MO47 O36 90.0 5.0 -M6O O26 MO47 O21 90.0 5.0 -M6O O26 MO47 O27 180.0 5.0 -M6O O26 MO47 O36 90.0 5.0 -M6O O21 MO47 O27 90.0 5.0 -M6O O21 MO47 O36 90.0 5.0 -M6O O27 MO47 O36 90.0 5.0 -M6O O21 MO48 O22 90.0 5.0 -M6O O21 MO48 O28 90.0 5.0 -M6O O21 MO48 O27 90.0 5.0 -M6O O21 MO48 O37 90.0 5.0 -M6O O21 MO48 O38 180.0 5.0 -M6O O22 MO48 O28 90.0 5.0 -M6O O22 MO48 O27 90.0 5.0 -M6O O22 MO48 O37 180.0 5.0 -M6O O22 MO48 O38 90.0 5.0 -M6O O28 MO48 O27 180.0 5.0 -M6O O28 MO48 O37 90.0 5.0 -M6O O28 MO48 O38 90.0 5.0 -M6O O27 MO48 O37 90.0 5.0 -M6O O27 MO48 O38 90.0 5.0 -M6O O37 MO48 O38 90.0 5.0 -M6O O22 MO49 O23 90.0 5.0 -M6O O22 MO49 O28 90.0 5.0 -M6O O22 MO49 O29 90.0 5.0 -M6O O22 MO49 O39 90.0 5.0 -M6O O22 MO49 O40 180.0 5.0 -M6O O23 MO49 O28 90.0 5.0 -M6O O23 MO49 O29 90.0 5.0 -M6O O23 MO49 O39 180.0 5.0 -M6O O23 MO49 O40 90.0 5.0 -M6O O28 MO49 O29 180.0 5.0 -M6O O28 MO49 O39 90.0 5.0 -M6O O28 MO49 O40 90.0 5.0 -M6O O29 MO49 O39 90.0 5.0 -M6O O29 MO49 O40 90.0 5.0 -M6O O39 MO49 O40 90.0 5.0 +M6O AL43 O18 MO44 109.47 5.0 +M6O AL43 O18 MO45 109.47 5.0 +M6O AL43 O19 C02 109.47 5.0 +M6O AL43 O19 MO45 109.47 5.0 +M6O AL43 O19 MO46 109.47 5.0 +M6O AL43 O20 MO46 109.47 5.0 +M6O AL43 O20 MO47 109.47 5.0 +M6O AL43 O21 C03 109.47 5.0 +M6O AL43 O21 MO47 109.47 5.0 +M6O AL43 O21 MO48 109.47 5.0 +M6O AL43 O22 MO48 109.47 5.0 +M6O AL43 O22 MO49 109.47 5.0 +M6O AL43 O23 C04 109.47 5.0 +M6O AL43 O23 MO44 109.47 5.0 +M6O AL43 O23 MO49 109.47 5.0 +M6O MO44 O18 MO45 109.47 5.0 +M6O MO44 O23 C04 109.47 5.0 +M6O MO44 O23 MO49 109.47 5.0 +M6O MO44 O24 MO45 109.47 5.0 +M6O MO44 O29 MO49 109.47 5.0 +M6O MO45 O19 C02 109.47 5.0 +M6O MO45 O19 MO46 109.47 5.0 +M6O MO45 O25 MO46 109.47 5.0 +M6O MO46 O19 C02 109.47 5.0 +M6O MO46 O20 MO47 109.47 5.0 +M6O MO46 O26 MO47 109.47 5.0 +M6O MO47 O21 C03 109.47 5.0 +M6O MO47 O21 MO48 109.47 5.0 +M6O MO47 O27 MO48 109.47 5.0 +M6O MO48 O21 C03 109.47 5.0 +M6O MO48 O22 MO49 109.47 5.0 +M6O MO48 O28 MO49 109.47 5.0 +M6O MO49 O23 C04 109.47 5.0 +M6O C05 C02 O19 110.075 3.00 +M6O C05 C02 H1 109.546 1.50 +M6O C05 C02 H2 109.546 1.50 +M6O O19 C02 H1 109.206 3.00 +M6O O19 C02 H2 109.206 3.00 +M6O H1 C02 H2 108.532 3.00 +M6O C05 C03 O21 110.075 3.00 +M6O C05 C03 H3 109.546 1.50 +M6O C05 C03 H4 109.546 1.50 +M6O O21 C03 H3 109.206 3.00 +M6O O21 C03 H4 109.206 3.00 +M6O H3 C03 H4 108.532 3.00 +M6O C05 C04 O23 110.075 3.00 +M6O C05 C04 H5 109.546 1.50 +M6O C05 C04 H6 109.546 1.50 +M6O O23 C04 H5 109.206 3.00 +M6O O23 C04 H6 109.206 3.00 +M6O H5 C04 H6 108.532 3.00 +M6O C02 C05 C03 109.500 3.00 +M6O C02 C05 C04 109.500 3.00 +M6O C02 C05 N01 108.641 3.00 +M6O C03 C05 C04 109.500 3.00 +M6O C03 C05 N01 108.641 3.00 +M6O C04 C05 N01 108.641 3.00 +M6O C07 C06 N01 115.877 1.50 +M6O C07 C06 O41 121.549 1.50 +M6O N01 C06 O41 122.574 1.50 +M6O C06 C07 C15 112.779 1.69 +M6O C06 C07 H7 108.933 1.50 +M6O C06 C07 H8 108.933 1.50 +M6O C15 C07 H7 108.951 1.50 +M6O C15 C07 H8 108.951 1.50 +M6O H7 C07 H8 107.827 1.56 +M6O C09 C08 C16 114.444 3.00 +M6O C09 C08 H9 108.648 1.50 +M6O C09 C08 H10 108.648 1.50 +M6O C16 C08 H9 108.648 1.50 +M6O C16 C08 H10 108.648 1.50 +M6O H9 C08 H10 107.566 1.82 +M6O C08 C09 C10 114.444 3.00 +M6O C08 C09 H11 108.648 1.50 +M6O C08 C09 H12 108.648 1.50 +M6O C10 C09 H11 108.648 1.50 +M6O C10 C09 H12 108.648 1.50 +M6O H11 C09 H12 107.566 1.82 +M6O C09 C10 C11 114.444 3.00 +M6O C09 C10 H13 108.648 1.50 +M6O C09 C10 H14 108.648 1.50 +M6O C11 C10 H13 108.648 1.50 +M6O C11 C10 H14 108.648 1.50 +M6O H13 C10 H14 107.566 1.82 +M6O C10 C11 C12 114.444 3.00 +M6O C10 C11 H15 108.648 1.50 +M6O C10 C11 H41 108.648 1.50 +M6O C12 C11 H15 108.648 1.50 +M6O C12 C11 H41 108.648 1.50 +M6O H15 C11 H41 107.566 1.82 +M6O C11 C12 C13 114.717 3.00 +M6O C11 C12 H16 108.648 1.50 +M6O C11 C12 H42 108.648 1.50 +M6O C13 C12 H16 108.530 2.67 +M6O C13 C12 H42 108.530 2.67 +M6O H16 C12 H42 107.566 1.82 +M6O C12 C13 C14 114.014 3.00 +M6O C12 C13 H17 108.682 2.59 +M6O C12 C13 H18 108.682 2.59 +M6O C14 C13 H17 108.861 1.94 +M6O C14 C13 H18 108.861 1.94 +M6O H17 C13 H18 107.740 2.11 +M6O C13 C14 H19 109.544 1.50 +M6O C13 C14 H20 109.544 1.50 +M6O C13 C14 H21 109.544 1.50 +M6O H19 C14 H20 109.381 1.50 +M6O H19 C14 H21 109.381 1.50 +M6O H20 C14 H21 109.381 1.50 +M6O C07 C15 C17 113.359 1.65 +M6O C07 C15 H22 108.843 1.50 +M6O C07 C15 H23 108.843 1.50 +M6O C17 C15 H22 108.648 1.50 +M6O C17 C15 H23 108.648 1.50 +M6O H22 C15 H23 107.566 1.82 +M6O C08 C16 C17 114.444 3.00 +M6O C08 C16 H24 108.648 1.50 +M6O C08 C16 H25 108.648 1.50 +M6O C17 C16 H24 108.648 1.50 +M6O C17 C16 H25 108.648 1.50 +M6O H24 C16 H25 107.566 1.82 +M6O C15 C17 C16 114.444 3.00 +M6O C15 C17 H26 108.648 1.50 +M6O C15 C17 H27 108.648 1.50 +M6O C16 C17 H26 108.648 1.50 +M6O C16 C17 H27 108.648 1.50 +M6O H26 C17 H27 107.566 1.82 +M6O C05 N01 C06 127.441 2.54 +M6O C05 N01 H28 115.781 1.50 +M6O C06 N01 H28 116.778 2.29 +M6O O18 AL43 O19 90.01 4.96 +M6O O18 AL43 O20 90.01 4.96 +M6O O18 AL43 O21 180.0 7.55 +M6O O18 AL43 O22 90.01 4.96 +M6O O18 AL43 O23 90.01 4.96 +M6O O19 AL43 O20 90.01 4.96 +M6O O19 AL43 O21 90.01 4.96 +M6O O19 AL43 O22 180.0 7.55 +M6O O19 AL43 O23 90.01 4.96 +M6O O20 AL43 O21 90.01 4.96 +M6O O20 AL43 O22 90.01 4.96 +M6O O20 AL43 O23 180.0 7.55 +M6O O21 AL43 O22 90.01 4.96 +M6O O21 AL43 O23 90.01 4.96 +M6O O22 AL43 O23 90.01 4.96 +M6O O24 MO44 O31 89.15 11.05 +M6O O24 MO44 O18 89.15 11.05 +M6O O24 MO44 O30 89.15 11.05 +M6O O24 MO44 O23 89.15 11.05 +M6O O24 MO44 O29 159.65 8.52 +M6O O31 MO44 O18 89.15 11.05 +M6O O31 MO44 O30 89.15 11.05 +M6O O31 MO44 O23 159.59 8.39 +M6O O31 MO44 O29 89.15 11.05 +M6O O18 MO44 O30 159.59 8.39 +M6O O18 MO44 O23 89.15 11.05 +M6O O18 MO44 O29 89.15 11.05 +M6O O30 MO44 O23 89.15 11.05 +M6O O30 MO44 O29 89.15 11.05 +M6O O23 MO44 O29 89.15 11.05 +M6O O24 MO45 O32 89.16 11.01 +M6O O24 MO45 O18 89.16 11.01 +M6O O24 MO45 O19 89.16 11.01 +M6O O24 MO45 O25 159.76 8.58 +M6O O24 MO45 O33 89.16 11.01 +M6O O32 MO45 O18 89.16 11.01 +M6O O32 MO45 O19 159.76 8.58 +M6O O32 MO45 O25 89.16 11.01 +M6O O32 MO45 O33 89.16 11.01 +M6O O18 MO45 O19 89.16 11.01 +M6O O18 MO45 O25 89.16 11.01 +M6O O18 MO45 O33 159.76 8.58 +M6O O19 MO45 O25 89.16 11.01 +M6O O19 MO45 O33 89.16 11.01 +M6O O25 MO45 O33 89.16 11.01 +M6O O19 MO46 O20 89.15 11.02 +M6O O19 MO46 O25 89.15 11.02 +M6O O19 MO46 O42 159.72 8.53 +M6O O19 MO46 O34 89.15 11.02 +M6O O19 MO46 O26 89.15 11.02 +M6O O20 MO46 O25 89.15 11.02 +M6O O20 MO46 O42 89.15 11.02 +M6O O20 MO46 O34 159.72 8.53 +M6O O20 MO46 O26 89.15 11.02 +M6O O25 MO46 O42 89.15 11.02 +M6O O25 MO46 O34 89.15 11.02 +M6O O25 MO46 O26 159.72 8.53 +M6O O42 MO46 O34 89.15 11.02 +M6O O42 MO46 O26 89.15 11.02 +M6O O34 MO46 O26 89.15 11.02 +M6O O20 MO47 O35 89.15 11.02 +M6O O20 MO47 O26 89.15 11.02 +M6O O20 MO47 O21 89.15 11.02 +M6O O20 MO47 O27 89.15 11.02 +M6O O20 MO47 O36 159.71 8.54 +M6O O35 MO47 O26 89.15 11.02 +M6O O35 MO47 O21 159.71 8.54 +M6O O35 MO47 O27 89.15 11.02 +M6O O35 MO47 O36 89.15 11.02 +M6O O26 MO47 O21 89.15 11.02 +M6O O26 MO47 O27 159.71 8.54 +M6O O26 MO47 O36 89.15 11.02 +M6O O21 MO47 O27 89.15 11.02 +M6O O21 MO47 O36 89.15 11.02 +M6O O27 MO47 O36 89.15 11.02 +M6O O21 MO48 O22 89.15 11.04 +M6O O21 MO48 O28 89.15 11.04 +M6O O21 MO48 O27 89.15 11.04 +M6O O21 MO48 O37 89.15 11.04 +M6O O21 MO48 O38 159.66 8.48 +M6O O22 MO48 O28 89.15 11.04 +M6O O22 MO48 O27 89.15 11.04 +M6O O22 MO48 O37 159.72 8.62 +M6O O22 MO48 O38 89.15 11.04 +M6O O28 MO48 O27 159.72 8.62 +M6O O28 MO48 O37 89.15 11.04 +M6O O28 MO48 O38 89.15 11.04 +M6O O27 MO48 O37 89.15 11.04 +M6O O27 MO48 O38 89.15 11.04 +M6O O37 MO48 O38 89.15 11.04 +M6O O22 MO49 O23 89.15 11.05 +M6O O22 MO49 O28 89.15 11.05 +M6O O22 MO49 O29 89.15 11.05 +M6O O22 MO49 O39 89.15 11.05 +M6O O22 MO49 O40 159.65 8.54 +M6O O23 MO49 O28 89.15 11.05 +M6O O23 MO49 O29 89.15 11.05 +M6O O23 MO49 O39 159.72 8.7 +M6O O23 MO49 O40 89.15 11.05 +M6O O28 MO49 O29 159.65 8.54 +M6O O28 MO49 O39 89.15 11.05 +M6O O28 MO49 O40 89.15 11.05 +M6O O29 MO49 O39 89.15 11.05 +M6O O29 MO49 O40 89.15 11.05 +M6O O39 MO49 O40 89.15 11.05 loop_ _chem_comp_tor.comp_id @@ -509,23 +532,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -M6O sp3_sp3_2 O19 C02 C05 C03 -60.000 10.0 3 -M6O sp3_sp3_82 C11 C12 C13 C14 180.000 10.0 3 -M6O sp3_sp3_91 C12 C13 C14 H19 180.000 10.0 3 -M6O sp3_sp3_100 C07 C15 C17 C16 180.000 10.0 3 -M6O sp3_sp3_109 C08 C16 C17 C15 180.000 10.0 3 -M6O sp3_sp3_10 O21 C03 C05 C02 180.000 10.0 3 -M6O sp3_sp3_20 O23 C04 C05 C02 -60.000 10.0 3 -M6O sp2_sp3_2 C06 N01 C05 C02 120.000 20.0 6 -M6O sp2_sp2_1 C07 C06 N01 C05 180.000 5.0 2 -M6O sp2_sp2_4 O41 C06 N01 H28 180.000 5.0 2 -M6O sp2_sp3_8 N01 C06 C07 C15 120.000 20.0 6 -M6O sp3_sp3_28 C06 C07 C15 C17 180.000 10.0 3 -M6O sp3_sp3_46 C09 C08 C16 C17 180.000 10.0 3 -M6O sp3_sp3_37 C16 C08 C09 C10 180.000 10.0 3 -M6O sp3_sp3_55 C08 C09 C10 C11 180.000 10.0 3 -M6O sp3_sp3_64 C09 C10 C11 C12 180.000 10.0 3 -M6O sp3_sp3_73 C10 C11 C12 C13 180.000 10.0 3 +M6O sp3_sp3_1 O19 C02 C05 C03 -60.000 10.0 3 +M6O sp3_sp3_2 C11 C12 C13 C14 180.000 10.0 3 +M6O sp3_sp3_3 C12 C13 C14 H19 180.000 10.0 3 +M6O sp3_sp3_4 C07 C15 C17 C16 180.000 10.0 3 +M6O sp3_sp3_5 C08 C16 C17 C15 180.000 10.0 3 +M6O sp3_sp3_6 O21 C03 C05 C02 180.000 10.0 3 +M6O sp3_sp3_7 O23 C04 C05 C02 -60.000 10.0 3 +M6O sp2_sp3_1 C06 N01 C05 C02 120.000 20.0 6 +M6O sp2_sp2_1 C07 C06 N01 C05 180.000 5.0 2 +M6O sp2_sp3_2 N01 C06 C07 C15 120.000 20.0 6 +M6O sp3_sp3_8 C06 C07 C15 C17 180.000 10.0 3 +M6O sp3_sp3_9 C09 C08 C16 C17 180.000 10.0 3 +M6O sp3_sp3_10 C16 C08 C09 C10 180.000 10.0 3 +M6O sp3_sp3_11 C08 C09 C10 C11 180.000 10.0 3 +M6O sp3_sp3_12 C09 C10 C11 C12 180.000 10.0 3 +M6O sp3_sp3_13 C10 C11 C12 C13 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -556,14 +578,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -M6O acedrg 290 "dictionary generator" -M6O acedrg_database 12 "data source" -M6O rdkit 2019.09.1 "Chemoinformatics tool" -M6O servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -M6O servalcat 0.4.62 'optimization tool' +M6O acedrg 311 'dictionary generator' +M6O 'acedrg_database' 12 'data source' +M6O rdkit 2019.09.1 'Chemoinformatics tool' +M6O servalcat 0.4.93 'optimization tool' +M6O metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MAC.cif b/m/MAC.cif index f9a9685d13..68f275c256 100644 --- a/m/MAC.cif +++ b/m/MAC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MAC MAC "MERCURY ACETATE ION" NON-POLYMER 7 4 . data_comp_MAC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,14 +20,14 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MAC HG HG HG HG 1.00 -6.488 45.471 26.165 -MAC C1 C1 C C 0 -4.882 43.004 27.048 -MAC O1 O1 O OC -1 -5.926 43.125 26.369 -MAC O2 O2 O O 0 -4.005 43.891 27.144 -MAC C2 C2 C CH3 0 -4.663 41.718 27.797 -MAC H21 H21 H H 0 -5.408 41.118 27.642 -MAC H22 H22 H H 0 -4.592 41.902 28.745 -MAC H23 H23 H H 0 -3.845 41.299 27.490 +MAC HG HG HG HG 1.00 -6.667 44.634 26.105 +MAC C1 C1 C C 0 -4.846 42.956 27.110 +MAC O1 O1 O OC -1 -5.826 42.857 26.337 +MAC O2 O2 O O 0 -4.084 43.947 27.146 +MAC C2 C2 C CH3 0 -4.564 41.821 28.054 +MAC H21 H21 H H 0 -5.220 41.119 27.929 +MAC H22 H22 H H 0 -4.607 42.139 28.969 +MAC H23 H23 H H 0 -3.679 41.465 27.881 loop_ _chem_comp_tree.comp_id @@ -67,7 +66,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MAC HG O1 SING n 2.42 0.19 2.42 0.19 +MAC HG O1 SINGLE n 1.98 0.2 1.98 0.2 MAC C1 O1 SINGLE n 1.251 0.0200 1.251 0.0200 MAC C1 O2 DOUBLE n 1.251 0.0200 1.251 0.0200 MAC C1 C2 SINGLE n 1.502 0.0200 1.502 0.0200 @@ -120,14 +119,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MAC acedrg 290 "dictionary generator" -MAC acedrg_database 12 "data source" -MAC rdkit 2019.09.1 "Chemoinformatics tool" -MAC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MAC servalcat 0.4.62 'optimization tool' +MAC acedrg 311 'dictionary generator' +MAC 'acedrg_database' 12 'data source' +MAC rdkit 2019.09.1 'Chemoinformatics tool' +MAC servalcat 0.4.93 'optimization tool' +MAC metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MAP.cif b/m/MAP.cif index 09ab2b98fc..e8fbb1517c 100644 --- a/m/MAP.cif +++ b/m/MAP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MAP MAP "MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE" NON-POLYMER 44 31 . data_comp_MAP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MAP MG MG MG MG 1.00 29.218 16.783 24.797 -MAP PG PG P P 0 31.221 14.354 24.190 -MAP O1G O1G O O 0 30.525 15.063 23.048 -MAP O2G O2G O OP -1 32.595 13.919 23.728 -MAP O3G O3G O OP -1 30.420 13.125 24.560 -MAP PB PB P P 0 31.767 16.940 25.523 -MAP O1B O1B O O 0 31.011 17.736 24.499 -MAP O2B O2B O OP -1 33.256 17.114 25.610 -MAP N3B N3B N N31 0 31.350 15.355 25.481 -MAP PA PA P P 0 29.747 17.449 27.595 -MAP O1A O1A O O 0 29.572 16.156 28.303 -MAP O2A O2A O OP -1 28.763 17.804 26.539 -MAP O3A O3A O O2 0 31.211 17.449 26.937 -MAP "O5'" O5' O O2 0 29.858 18.623 28.680 -MAP "C5'" C5' C CH2 0 30.059 19.978 28.196 -MAP "C4'" C4' C CH1 0 30.084 20.930 29.369 -MAP "O4'" O4' O O2 0 31.182 20.581 30.236 -MAP "C3'" C3' C CH1 0 30.309 22.410 29.035 -MAP "O3'" O3' O OH1 0 29.059 23.015 28.724 -MAP "C2'" C2' C CH1 0 30.958 22.958 30.316 -MAP "O2'" O2' O OH1 0 30.007 23.416 31.258 -MAP "C1'" C1' C CH1 0 31.730 21.744 30.850 -MAP N9 N9 N NR5 0 33.170 21.780 30.576 -MAP C8 C8 C CR15 0 33.805 21.541 29.383 -MAP N7 N7 N NRD5 0 35.110 21.647 29.447 -MAP C5 C5 C CR56 0 35.353 21.975 30.773 -MAP C6 C6 C CR6 0 36.547 22.221 31.476 -MAP N6 N6 N NH2 0 37.758 22.172 30.918 -MAP N1 N1 N NRD6 0 36.444 22.522 32.793 -MAP C2 C2 C CR16 0 35.226 22.569 33.346 -MAP N3 N3 N NRD6 0 34.041 22.358 32.785 -MAP C4 C4 C CR56 0 34.168 22.060 31.480 -MAP HNB1 HNB1 H H 0 31.065 15.024 26.238 -MAP "H5'1" H5'1 H H 0 29.323 20.228 27.580 -MAP "H5'2" H5'2 H H 0 30.916 20.035 27.701 -MAP "H4'" H4' H H 0 29.232 20.828 29.867 -MAP "H3'" H3' H H 0 30.933 22.515 28.269 -MAP "HO3'" HO3' H H 0 29.172 23.795 28.430 -MAP "H2'" H2' H H 0 31.594 23.684 30.089 -MAP "HO2'" HO2' H H 0 30.384 23.842 31.879 -MAP "H1'" H1' H H 0 31.583 21.674 31.852 -MAP H8 H8 H H 0 33.342 21.324 28.591 -MAP HN61 HN61 H H 0 38.477 22.334 31.402 -MAP HN62 HN62 H H 0 37.841 21.977 30.063 -MAP H2 H2 H H 0 35.207 22.784 34.267 +MAP MG MG MG MG 1.00 29.342 17.078 23.965 +MAP PG PG P P 0 30.714 15.140 22.843 +MAP O1G O1G O O 0 29.561 15.012 23.815 +MAP O2G O2G O OP -1 30.216 15.811 21.581 +MAP O3G O3G O OP -1 31.213 13.754 22.493 +MAP PB PB P P 0 32.040 17.647 23.685 +MAP O1B O1B O O 0 30.826 18.350 23.149 +MAP O2B O2B O OP -1 33.395 18.144 23.271 +MAP N3B N3B N N31 0 31.922 16.022 23.512 +MAP PA PA P P 0 30.881 17.593 26.396 +MAP O1A O1A O O 0 31.084 16.215 26.909 +MAP O2A O2A O OP -1 29.548 17.940 25.835 +MAP O3A O3A O O2 0 31.995 17.864 25.273 +MAP "O5'" O5' O O2 0 31.267 18.638 27.548 +MAP "C5'" C5' C CH2 0 31.380 20.049 27.193 +MAP "C4'" C4' C CH1 0 30.886 20.900 28.341 +MAP "O4'" O4' O O2 0 31.613 20.541 29.538 +MAP "C3'" C3' C CH1 0 31.050 22.423 28.178 +MAP "O3'" O3' O OH1 0 29.780 23.053 28.326 +MAP "C2'" C2' C CH1 0 32.053 22.815 29.276 +MAP "O2'" O2' O OH1 0 31.796 24.092 29.825 +MAP "C1'" C1' C CH1 0 31.836 21.711 30.313 +MAP N9 N9 N NR5 0 32.952 21.452 31.226 +MAP C8 C8 C CR15 0 34.249 21.129 30.911 +MAP N7 N7 N NRD5 0 35.020 20.950 31.956 +MAP C5 C5 C CR56 0 34.172 21.156 33.035 +MAP C6 C6 C CR6 0 34.390 21.105 34.425 +MAP N6 N6 N NH2 0 35.569 20.819 34.980 +MAP N1 N1 N NRD6 0 33.331 21.359 35.232 +MAP C2 C2 C CR16 0 32.151 21.644 34.669 +MAP N3 N3 N NRD6 0 31.832 21.721 33.382 +MAP C4 C4 C CR56 0 32.896 21.464 32.601 +MAP HNB1 HNB1 H H 0 32.528 15.559 23.939 +MAP "H5'1" H5'1 H H 0 30.841 20.243 26.383 +MAP "H5'2" H5'2 H H 0 32.328 20.269 26.998 +MAP "H4'" H4' H H 0 29.927 20.693 28.479 +MAP "H3'" H3' H H 0 31.426 22.652 27.288 +MAP "HO3'" HO3' H H 0 29.827 23.867 28.122 +MAP "H2'" H2' H H 0 32.977 22.771 28.922 +MAP "HO2'" HO2' H H 0 32.437 24.342 30.311 +MAP "H1'" H1' H H 0 31.001 21.926 30.858 +MAP H8 H8 H H 0 34.557 21.056 30.024 +MAP HN61 HN61 H H 0 35.654 20.799 35.857 +MAP HN62 HN62 H H 0 36.265 20.649 34.469 +MAP H2 H2 H H 0 31.444 21.815 35.274 loop_ _chem_comp_tree.comp_id @@ -184,7 +183,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MAP O2A MG SING n 2.07 0.06 2.07 0.06 +MAP O2A MG SINGLE n 2.07 0.2 2.07 0.2 MAP PG O1G DOUBLE n 1.517 0.0200 1.517 0.0200 MAP PG O2G SINGLE n 1.517 0.0200 1.517 0.0200 MAP PG O3G SINGLE n 1.517 0.0200 1.517 0.0200 @@ -331,37 +330,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MAP sp3_sp3_27 PB N3B PG O1G 60.000 10.0 3 -MAP sp3_sp3_46 "C4'" "C5'" "O5'" PA 180.000 10.0 3 -MAP sp3_sp3_49 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 -MAP sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 -MAP sp3_sp3_62 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 -MAP sp3_sp3_4 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -MAP sp3_sp3_67 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 -MAP sp3_sp3_20 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -MAP sp3_sp3_70 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 -MAP sp3_sp3_8 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 -MAP sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 -MAP const_13 N7 C8 N9 C4 0.000 0.0 1 -MAP const_16 H8 C8 N9 "C1'" 0.000 0.0 1 -MAP const_25 C5 C4 N9 C8 0.000 0.0 1 -MAP const_28 N3 C4 N9 "C1'" 0.000 0.0 1 -MAP const_17 N9 C8 N7 C5 0.000 0.0 1 -MAP const_19 C4 C5 N7 C8 0.000 0.0 1 -MAP const_sp2_sp2_1 C4 C5 C6 N1 0.000 0.0 1 -MAP const_sp2_sp2_4 N7 C5 C6 N6 0.000 0.0 1 -MAP const_21 N9 C4 C5 N7 0.000 0.0 1 -MAP const_24 N3 C4 C5 C6 0.000 0.0 1 -MAP sp2_sp2_29 C5 C6 N6 HN61 180.000 5.0 2 -MAP sp2_sp2_32 N1 C6 N6 HN62 180.000 5.0 2 -MAP const_sp2_sp2_5 C5 C6 N1 C2 0.000 0.0 1 -MAP const_sp2_sp2_7 N3 C2 N1 C6 0.000 0.0 1 -MAP const_sp2_sp2_9 N1 C2 N3 C4 0.000 0.0 1 -MAP const_11 C5 C4 N3 C2 0.000 0.0 1 -MAP sp3_sp3_37 PA O3A PB O1B 180.000 10.0 3 -MAP sp3_sp3_36 PG N3B PB O1B -60.000 10.0 3 -MAP sp3_sp3_42 PB O3A PA O1A 60.000 10.0 3 -MAP sp3_sp3_45 "C5'" "O5'" PA O1A 60.000 10.0 3 +MAP sp3_sp3_1 PB N3B PG O1G 60.000 10.0 3 +MAP sp3_sp3_2 "C4'" "C5'" "O5'" PA 180.000 10.0 3 +MAP sp3_sp3_3 "O4'" "C4'" "C5'" "O5'" 180.000 10.0 3 +MAP sp3_sp3_4 "C5'" "C4'" "O4'" "C1'" -60.000 10.0 3 +MAP sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 180.000 10.0 3 +MAP sp3_sp3_6 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +MAP sp3_sp3_7 "C4'" "C3'" "O3'" "HO3'" 180.000 10.0 3 +MAP sp3_sp3_8 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +MAP sp3_sp3_9 "C3'" "C2'" "O2'" "HO2'" 180.000 10.0 3 +MAP sp3_sp3_10 "O4'" "C1'" "C2'" "O2'" 180.000 10.0 3 +MAP sp2_sp3_1 C8 N9 "C1'" "O4'" 150.000 20.0 6 +MAP const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +MAP const_1 C5 C4 N9 "C1'" 180.000 0.0 1 +MAP const_2 N9 C8 N7 C5 0.000 0.0 1 +MAP const_3 C6 C5 N7 C8 180.000 0.0 1 +MAP const_4 N7 C5 C6 N6 0.000 0.0 1 +MAP const_5 N9 C4 C5 N7 0.000 0.0 1 +MAP sp2_sp2_1 C5 C6 N6 HN61 180.000 5.0 2 +MAP const_6 N6 C6 N1 C2 180.000 0.0 1 +MAP const_7 N3 C2 N1 C6 0.000 0.0 1 +MAP const_8 N1 C2 N3 C4 0.000 0.0 1 +MAP const_9 N9 C4 N3 C2 180.000 0.0 1 +MAP sp3_sp3_11 PA O3A PB O1B 180.000 10.0 3 +MAP sp3_sp3_12 PG N3B PB O1B -60.000 10.0 3 +MAP sp3_sp3_13 PB O3A PA O1A 60.000 10.0 3 +MAP sp3_sp3_14 "C5'" "O5'" PA O1A 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -371,14 +365,14 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MAP chir_1 PB O3A O2B O1B both -MAP chir_2 PA O3A "O5'" O2A both -MAP chir_3 "C4'" "O4'" "C3'" "C5'" negative -MAP chir_4 "C3'" "O3'" "C4'" "C2'" positive -MAP chir_5 "C2'" "O2'" "C1'" "C3'" negative -MAP chir_6 "C1'" "O4'" N9 "C2'" negative -MAP chir_7 PG O2G O3G O1G both -MAP chir_8 N3B PB PG HNB1 both +MAP chir_1 PG O2G O3G O1G both +MAP chir_2 PB O3A O2B O1B both +MAP chir_3 N3B PB PG HNB1 both +MAP chir_4 PA O3A "O5'" O2A both +MAP chir_5 "C4'" "O4'" "C3'" "C5'" negative +MAP chir_6 "C3'" "O3'" "C4'" "C2'" positive +MAP chir_7 "C2'" "O2'" "C1'" "C3'" negative +MAP chir_8 "C1'" "O4'" N9 "C2'" negative loop_ _chem_comp_plane_atom.comp_id @@ -436,14 +430,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MAP acedrg 290 "dictionary generator" -MAP acedrg_database 12 "data source" -MAP rdkit 2019.09.1 "Chemoinformatics tool" -MAP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MAP servalcat 0.4.62 'optimization tool' +MAP acedrg 311 'dictionary generator' +MAP 'acedrg_database' 12 'data source' +MAP rdkit 2019.09.1 'Chemoinformatics tool' +MAP servalcat 0.4.93 'optimization tool' +MAP metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MBO.cif b/m/MBO.cif index 4a17dca4a5..124363f956 100644 --- a/m/MBO.cif +++ b/m/MBO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MBO MBO "MERCURIBENZOIC ACID" NON-POLYMER 13 9 . data_comp_MBO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,20 +20,20 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MBO HG HG HG HG 1.00 29.185 -0.776 2.032 -MBO CE1 CE1 C CSP -1 30.718 -2.083 1.514 -MBO CE2 CE2 C CR16 0 30.581 -2.992 0.481 -MBO CE3 CE3 C CR16 0 31.617 -3.876 0.192 -MBO CE4 CE4 C CR6 0 32.804 -3.848 0.945 -MBO CE5 CE5 C CR16 0 32.921 -2.914 1.990 -MBO CE6 CE6 C CR16 0 31.876 -2.037 2.268 -MBO CZ CZ C C 0 33.933 -4.803 0.637 -MBO OZ1 OZ1 O O 0 33.740 -6.010 0.885 -MBO OZ2 OZ2 O OC -1 34.976 -4.317 0.157 -MBO HE2 HE2 H H 0 29.793 -3.021 -0.030 -MBO HE3 HE3 H H 0 31.518 -4.497 -0.516 -MBO HE5 HE5 H H 0 33.712 -2.880 2.510 -MBO HE6 HE6 H H 0 31.967 -1.419 2.969 +MBO HG HG HG HG 1.00 29.133 -0.777 1.886 +MBO CE1 CE1 C CR6 -1 30.694 -2.095 1.494 +MBO CE2 CE2 C CR16 0 30.551 -3.078 0.528 +MBO CE3 CE3 C CR16 0 31.586 -3.955 0.266 +MBO CE4 CE4 C CR6 0 32.784 -3.860 0.969 +MBO CE5 CE5 C CR16 0 32.922 -2.870 1.938 +MBO CE6 CE6 C CR16 0 31.884 -1.996 2.196 +MBO CZ CZ C C 0 33.929 -4.827 0.681 +MBO OZ1 OZ1 O O 0 33.778 -5.713 -0.200 +MBO OZ2 OZ2 O OC -1 35.002 -4.719 1.331 +MBO HE2 HE2 H H 0 29.747 -3.158 0.042 +MBO HE3 HE3 H H 0 31.481 -4.620 -0.392 +MBO HE5 HE5 H H 0 33.728 -2.796 2.420 +MBO HE6 HE6 H H 0 31.997 -1.332 2.856 loop_ _chem_comp_tree.comp_id @@ -62,19 +61,19 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -MBO CE1 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -MBO CE2 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} -MBO CE3 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} -MBO CE4 C[6](C[6]C[6]H)2(COO){1|C<2>,2|H<1>} -MBO CE5 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>} -MBO CE6 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} -MBO CZ C(C[6]C[6]2)(O)2 -MBO OZ1 O(CC[6]O) -MBO OZ2 O(CC[6]O) -MBO HE2 H(C[6]C[6]2) -MBO HE3 H(C[6]C[6]2) -MBO HE5 H(C[6]C[6]2) -MBO HE6 H(C[6]C[6]2) +MBO CE1 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +MBO CE2 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +MBO CE3 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +MBO CE4 C[6a](C[6a]C[6a]H)2(COO){1|C<2>,2|H<1>} +MBO CE5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +MBO CE6 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +MBO CZ C(C[6a]C[6a]2)(O)2 +MBO OZ1 O(CC[6a]O) +MBO OZ2 O(CC[6a]O) +MBO HE2 H(C[6a]C[6a]2) +MBO HE3 H(C[6a]C[6a]2) +MBO HE5 H(C[6a]C[6a]2) +MBO HE6 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id @@ -86,20 +85,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MBO HG CE1 SING n 2.08 0.03 2.08 0.03 -MBO CE1 CE2 DOUBLE n 1.376 0.0116 1.376 0.0116 -MBO CE1 CE6 SINGLE n 1.376 0.0116 1.376 0.0116 -MBO CE2 CE3 SINGLE n 1.377 0.0182 1.377 0.0182 -MBO CE3 CE4 DOUBLE n 1.390 0.0184 1.390 0.0184 -MBO CE4 CE5 SINGLE n 1.390 0.0184 1.390 0.0184 -MBO CE4 CZ SINGLE n 1.510 0.0127 1.510 0.0127 -MBO CE5 CE6 DOUBLE n 1.377 0.0182 1.377 0.0182 -MBO CZ OZ1 DOUBLE n 1.247 0.0168 1.247 0.0168 -MBO CZ OZ2 SINGLE n 1.247 0.0168 1.247 0.0168 -MBO CE2 HE2 SINGLE n 1.085 0.0150 0.939 0.0200 -MBO CE3 HE3 SINGLE n 1.085 0.0150 0.947 0.0200 -MBO CE5 HE5 SINGLE n 1.085 0.0150 0.947 0.0200 -MBO CE6 HE6 SINGLE n 1.085 0.0150 0.939 0.0200 +MBO HG CE1 SINGLE n 2.08 0.06 2.08 0.06 +MBO CE1 CE2 DOUBLE y 1.391 0.0200 1.391 0.0200 +MBO CE1 CE6 SINGLE y 1.391 0.0200 1.391 0.0200 +MBO CE2 CE3 SINGLE y 1.381 0.0106 1.381 0.0106 +MBO CE3 CE4 DOUBLE y 1.388 0.0111 1.388 0.0111 +MBO CE4 CE5 SINGLE y 1.388 0.0111 1.388 0.0111 +MBO CE4 CZ SINGLE n 1.508 0.0147 1.508 0.0147 +MBO CE5 CE6 DOUBLE y 1.381 0.0106 1.381 0.0106 +MBO CZ OZ1 DOUBLE n 1.255 0.0175 1.255 0.0175 +MBO CZ OZ2 SINGLE n 1.255 0.0175 1.255 0.0175 +MBO CE2 HE2 SINGLE n 1.085 0.0150 0.943 0.0200 +MBO CE3 HE3 SINGLE n 1.085 0.0150 0.942 0.0169 +MBO CE5 HE5 SINGLE n 1.085 0.0150 0.942 0.0169 +MBO CE6 HE6 SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -108,25 +107,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MBO CE2 CE1 CE6 119.635 3.00 -MBO CE1 CE2 CE3 120.427 2.99 -MBO CE1 CE2 HE2 120.416 3.00 -MBO CE3 CE2 HE2 119.156 3.00 -MBO CE2 CE3 CE4 120.564 1.74 -MBO CE2 CE3 HE3 119.418 3.00 -MBO CE4 CE3 HE3 120.018 1.50 -MBO CE3 CE4 CE5 118.382 2.26 -MBO CE3 CE4 CZ 120.809 2.27 -MBO CE5 CE4 CZ 120.809 2.27 -MBO CE4 CE5 CE6 120.564 1.74 -MBO CE4 CE5 HE5 120.018 1.50 -MBO CE6 CE5 HE5 119.418 3.00 -MBO CE1 CE6 CE5 120.427 2.99 -MBO CE1 CE6 HE6 120.416 3.00 -MBO CE5 CE6 HE6 119.156 3.00 -MBO CE4 CZ OZ1 117.162 3.00 -MBO CE4 CZ OZ2 117.162 3.00 -MBO OZ1 CZ OZ2 125.677 2.04 +MBO HG CE1 CE2 119.8730 5.0 +MBO HG CE1 CE6 119.8730 5.0 +MBO CE2 CE1 CE6 120.254 3.00 +MBO CE1 CE2 CE3 120.254 1.50 +MBO CE1 CE2 HE2 120.571 1.50 +MBO CE3 CE2 HE2 119.175 1.50 +MBO CE2 CE3 CE4 119.857 1.50 +MBO CE2 CE3 HE3 120.449 1.50 +MBO CE4 CE3 HE3 119.694 1.50 +MBO CE3 CE4 CE5 119.522 1.50 +MBO CE3 CE4 CZ 120.239 1.50 +MBO CE5 CE4 CZ 120.239 1.50 +MBO CE4 CE5 CE6 119.857 1.50 +MBO CE4 CE5 HE5 119.694 1.50 +MBO CE6 CE5 HE5 120.449 1.50 +MBO CE1 CE6 CE5 120.254 1.50 +MBO CE1 CE6 HE6 120.571 1.50 +MBO CE5 CE6 HE6 119.175 1.50 +MBO CE4 CZ OZ1 117.818 1.93 +MBO CE4 CZ OZ2 117.818 1.93 +MBO OZ1 CZ OZ2 124.364 2.43 loop_ _chem_comp_tor.comp_id @@ -138,74 +139,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MBO other_tor_1 CE6 CE1 CE2 CE3 0.000 20.0 1 -MBO other_tor_3 CE2 CE1 CE6 CE5 0.000 20.0 1 -MBO sp2_sp2_1 CE1 CE2 CE3 CE4 0.000 5.0 1 -MBO sp2_sp2_4 HE2 CE2 CE3 HE3 0.000 5.0 1 -MBO sp2_sp2_5 CE2 CE3 CE4 CE5 0.000 5.0 1 -MBO sp2_sp2_8 HE3 CE3 CE4 CZ 0.000 5.0 1 -MBO sp2_sp2_9 CE3 CE4 CE5 CE6 0.000 5.0 1 -MBO sp2_sp2_12 CZ CE4 CE5 HE5 0.000 5.0 1 -MBO sp2_sp2_17 CE3 CE4 CZ OZ1 180.000 5.0 2 -MBO sp2_sp2_20 CE5 CE4 CZ OZ2 180.000 5.0 2 -MBO sp2_sp2_13 CE4 CE5 CE6 CE1 0.000 5.0 1 -MBO sp2_sp2_16 HE5 CE5 CE6 HE6 0.000 5.0 1 +MBO const_0 CE6 CE1 CE2 CE3 0.000 0.0 1 +MBO const_1 CE2 CE1 CE6 CE5 0.000 0.0 1 +MBO const_2 CE1 CE2 CE3 CE4 0.000 0.0 1 +MBO const_3 CE2 CE3 CE4 CZ 180.000 0.0 1 +MBO const_4 CZ CE4 CE5 CE6 180.000 0.0 1 +MBO sp2_sp2_1 CE3 CE4 CZ OZ1 180.000 5.0 2 +MBO const_5 CE4 CE5 CE6 CE1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MBO plan-3 HG 0.060 +MBO plan-3 CE1 0.060 +MBO plan-3 CE2 0.060 +MBO plan-3 CE6 0.060 MBO plan-1 CE1 0.020 MBO plan-1 CE2 0.020 MBO plan-1 CE3 0.020 +MBO plan-1 CE4 0.020 +MBO plan-1 CE5 0.020 +MBO plan-1 CE6 0.020 +MBO plan-1 CZ 0.020 MBO plan-1 HE2 0.020 -MBO plan-2 CE2 0.020 -MBO plan-2 CE3 0.020 +MBO plan-1 HE3 0.020 +MBO plan-1 HE5 0.020 +MBO plan-1 HE6 0.020 MBO plan-2 CE4 0.020 -MBO plan-2 HE3 0.020 -MBO plan-3 CE3 0.020 -MBO plan-3 CE4 0.020 -MBO plan-3 CE5 0.020 -MBO plan-3 CZ 0.020 -MBO plan-4 CE4 0.020 -MBO plan-4 CE5 0.020 -MBO plan-4 CE6 0.020 -MBO plan-4 HE5 0.020 -MBO plan-5 CE1 0.020 -MBO plan-5 CE5 0.020 -MBO plan-5 CE6 0.020 -MBO plan-5 HE6 0.020 -MBO plan-6 CE4 0.020 -MBO plan-6 CZ 0.020 -MBO plan-6 OZ1 0.020 -MBO plan-6 OZ2 0.020 +MBO plan-2 CZ 0.020 +MBO plan-2 OZ1 0.020 +MBO plan-2 OZ2 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -MBO ring-1 CE1 NO -MBO ring-1 CE2 NO -MBO ring-1 CE3 NO -MBO ring-1 CE4 NO -MBO ring-1 CE5 NO -MBO ring-1 CE6 NO +MBO ring-1 CE1 YES +MBO ring-1 CE2 YES +MBO ring-1 CE3 YES +MBO ring-1 CE4 YES +MBO ring-1 CE5 YES +MBO ring-1 CE6 YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MBO acedrg 287 "dictionary generator" -MBO acedrg_database 12 "data source" -MBO rdkit 2019.09.1 "Chemoinformatics tool" -MBO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MBO servalcat 0.4.62 'optimization tool' +MBO acedrg 311 'dictionary generator' +MBO 'acedrg_database' 12 'data source' +MBO rdkit 2019.09.1 'Chemoinformatics tool' +MBO servalcat 0.4.93 'optimization tool' +MBO metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MD9.cif b/m/MD9.cif index 146fe84bf2..944a3718ad 100644 --- a/m/MD9.cif +++ b/m/MD9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MD9 MD9 "Magnesium deuteroporphyrin IX" NON-POLYMER 64 38 . data_comp_MD9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,71 +20,71 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MD9 MG MG MG MG 2.00 5.256 -23.990 19.345 -MD9 CMB CMB C CH3 0 1.144 -21.485 16.347 -MD9 CMC CMC C CH3 0 2.308 -28.859 19.320 -MD9 CMA CMA C CH3 0 5.501 -18.483 18.056 -MD9 CMD CMD C CH3 0 9.609 -26.661 21.787 -MD9 CAA CAA C CH2 0 7.938 -19.072 19.941 -MD9 CBA CBA C CH2 0 7.544 -18.368 21.238 -MD9 CGA CGA C C 0 7.803 -19.174 22.507 -MD9 O1A O1A O O 0 8.961 -19.170 22.977 -MD9 CAD CAD C CH2 0 10.295 -23.601 21.820 -MD9 CBD CBD C CH2 0 10.247 -23.221 23.297 -MD9 CGD CGD C C 0 11.482 -22.478 23.802 -MD9 O1D O1D O O 0 11.441 -21.230 23.837 -MD9 C2A C2A C CR5 0 6.930 -20.081 19.450 -MD9 C3A C3A C CR5 0 5.863 -19.830 18.630 -MD9 C4A C4A C CR5 0 5.204 -21.020 18.430 -MD9 NA NA N NRD5 0 5.842 -21.994 19.134 -MD9 C1A C1A C CR5 0 6.900 -21.429 19.763 -MD9 CHB CHB C C1 0 4.037 -21.268 17.676 -MD9 C1B C1B C CR5 0 3.192 -22.389 17.686 -MD9 C2B C2B C CR5 0 1.929 -22.503 17.129 -MD9 C3B C3B C CR15 0 1.467 -23.758 17.395 -MD9 C4B C4B C CR5 0 2.447 -24.396 18.132 -MD9 NB NB N NRD5 -1 3.503 -23.556 18.308 -MD9 CHC CHC C C1 0 2.374 -25.745 18.610 -MD9 C1C C1C C CR5 0 3.404 -26.500 19.187 -MD9 C2C C2C C CR5 0 3.408 -27.847 19.496 -MD9 C3C C3C C CR15 0 4.628 -28.148 20.024 -MD9 C4C C4C C CR5 0 5.368 -26.977 20.019 -MD9 NC NC N NRD5 0 4.614 -25.970 19.511 -MD9 CHD CHD C C1 0 6.710 -26.851 20.506 -MD9 C1D C1D C CR5 0 7.466 -25.684 20.730 -MD9 C2D C2D C CR5 0 8.718 -25.555 21.281 -MD9 C3D C3D C CR5 0 9.024 -24.221 21.299 -MD9 C4D C4D C CR5 0 7.942 -23.543 20.767 -MD9 ND ND N NRD5 -1 7.001 -24.448 20.405 -MD9 CHA CHA C C1 0 7.802 -22.156 20.566 -MD9 O2D O2D O OC -1 12.470 -23.156 24.153 -MD9 O2A O2A O OC -1 6.845 -19.796 23.013 -MD9 H1 H1 H H 0 0.480 -21.935 15.800 -MD9 H2 H2 H H 0 1.745 -20.981 15.774 -MD9 H3 H3 H H 0 0.699 -20.878 16.961 -MD9 H4 H4 H H 0 2.690 -29.750 19.277 -MD9 H5 H5 H H 0 1.826 -28.676 18.497 -MD9 H6 H6 H H 0 1.695 -28.806 20.071 -MD9 H7 H7 H H 0 4.881 -18.587 17.319 -MD9 H8 H8 H H 0 6.300 -18.040 17.726 -MD9 H9 H9 H H 0 5.092 -17.936 18.745 -MD9 H10 H10 H H 0 10.511 -26.536 21.451 -MD9 H11 H11 H H 0 9.280 -27.522 21.486 -MD9 H12 H12 H H 0 9.624 -26.646 22.758 -MD9 H13 H13 H H 0 8.803 -19.517 20.079 -MD9 H14 H14 H H 0 8.092 -18.393 19.249 -MD9 H15 H15 H H 0 6.585 -18.146 21.198 -MD9 H16 H16 H H 0 8.041 -17.519 21.300 -MD9 H17 H17 H H 0 11.048 -24.215 21.677 -MD9 H18 H18 H H 0 10.500 -22.794 21.298 -MD9 H19 H19 H H 0 10.135 -24.040 23.832 -MD9 H20 H20 H H 0 9.456 -22.655 23.453 -MD9 H21 H21 H H 0 3.734 -20.553 17.136 -MD9 H22 H22 H H 0 0.626 -24.111 17.123 -MD9 H23 H23 H H 0 1.542 -26.173 18.459 -MD9 H24 H24 H H 0 4.906 -29.005 20.330 -MD9 H25 H25 H H 0 7.101 -27.680 20.744 -MD9 H26 H26 H H 0 8.464 -21.632 20.994 +MD9 MG MG MG MG 2.00 5.398 -24.070 19.079 +MD9 CMB CMB C CH3 0 0.980 -21.478 16.612 +MD9 CMC CMC C CH3 0 2.464 -28.970 19.082 +MD9 CMA CMA C CH3 0 5.307 -18.439 18.337 +MD9 CMD CMD C CH3 0 9.501 -26.630 22.058 +MD9 CAA CAA C CH2 0 7.977 -19.089 19.867 +MD9 CBA CBA C CH2 0 7.742 -18.420 21.219 +MD9 CGA CGA C C 0 7.961 -19.323 22.430 +MD9 O1A O1A O O 0 9.130 -19.475 22.843 +MD9 CAD CAD C CH2 0 10.307 -23.610 21.845 +MD9 CBD CBD C CH2 0 10.199 -23.052 23.261 +MD9 CGD CGD C C 0 11.539 -22.787 23.943 +MD9 O1D O1D O O 0 11.986 -21.621 23.925 +MD9 C2A C2A C CR5 0 6.917 -20.084 19.463 +MD9 C3A C3A C CR5 0 5.754 -19.805 18.796 +MD9 C4A C4A C CR5 0 5.072 -20.990 18.643 +MD9 NA NA N NRD5 1 5.804 -21.998 19.194 +MD9 C1A C1A C CR5 0 6.933 -21.447 19.708 +MD9 CHB CHB C C1 0 3.828 -21.201 18.014 +MD9 C1B C1B C CR5 0 3.077 -22.376 17.882 +MD9 C2B C2B C CR5 0 1.839 -22.520 17.275 +MD9 C3B C3B C CR15 0 1.478 -23.830 17.371 +MD9 C4B C4B C CR5 0 2.501 -24.476 18.037 +MD9 NB NB N NRD5 -1 3.487 -23.588 18.344 +MD9 CHC CHC C C1 0 2.517 -25.872 18.344 +MD9 C1C C1C C CR5 0 3.510 -26.584 19.023 +MD9 C2C C2C C CR5 0 3.514 -27.927 19.352 +MD9 C3C C3C C CR15 0 4.681 -28.189 20.004 +MD9 C4C C4C C CR5 0 5.380 -26.997 20.068 +MD9 NC NC N NRD5 1 4.670 -26.013 19.460 +MD9 CHD CHD C C1 0 6.666 -26.841 20.673 +MD9 C1D C1D C CR5 0 7.442 -25.679 20.824 +MD9 C2D C2D C CR5 0 8.677 -25.545 21.412 +MD9 C3D C3D C CR5 0 9.034 -24.229 21.324 +MD9 C4D C4D C CR5 0 8.006 -23.567 20.675 +MD9 ND ND N NRD5 -1 7.036 -24.462 20.362 +MD9 CHA CHA C C1 0 7.930 -22.197 20.361 +MD9 O2D O2D O OC -1 12.120 -23.751 24.485 +MD9 O2A O2A O OC -1 6.960 -19.863 22.946 +MD9 H1 H1 H H 0 0.379 -21.906 15.981 +MD9 H2 H2 H H 0 1.542 -20.843 16.140 +MD9 H3 H3 H H 0 0.460 -21.010 17.286 +MD9 H4 H4 H H 0 2.871 -29.852 19.097 +MD9 H5 H5 H H 0 2.067 -28.814 18.210 +MD9 H6 H6 H H 0 1.775 -28.921 19.764 +MD9 H7 H7 H H 0 4.670 -18.521 17.611 +MD9 H8 H8 H H 0 6.069 -17.929 18.019 +MD9 H9 H9 H H 0 4.892 -17.968 19.077 +MD9 H10 H10 H H 0 10.423 -26.565 21.759 +MD9 H11 H11 H H 0 9.158 -27.503 21.817 +MD9 H12 H12 H H 0 9.470 -26.529 23.023 +MD9 H13 H13 H H 0 8.852 -19.534 19.889 +MD9 H14 H14 H H 0 8.053 -18.390 19.181 +MD9 H15 H15 H H 0 6.817 -18.080 21.246 +MD9 H16 H16 H H 0 8.343 -17.644 21.296 +MD9 H17 H17 H H 0 11.032 -24.271 21.821 +MD9 H18 H18 H H 0 10.585 -22.885 21.244 +MD9 H19 H19 H H 0 9.687 -23.686 23.813 +MD9 H20 H20 H H 0 9.692 -22.208 23.231 +MD9 H21 H21 H H 0 3.433 -20.441 17.614 +MD9 H22 H22 H H 0 0.671 -24.211 17.040 +MD9 H23 H23 H H 0 1.758 -26.352 18.040 +MD9 H24 H24 H H 0 4.948 -29.035 20.349 +MD9 H25 H25 H H 0 7.017 -27.653 21.012 +MD9 H26 H26 H H 0 8.677 -21.692 20.646 loop_ _chem_comp_acedrg.comp_id @@ -166,10 +165,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MD9 NA MG SING n 2.09 0.04 2.09 0.04 -MD9 NB MG SING n 2.09 0.04 2.09 0.04 -MD9 NC MG SING n 2.09 0.04 2.09 0.04 -MD9 ND MG SING n 2.09 0.04 2.09 0.04 +MD9 NA MG SINGLE n 2.09 0.04 2.09 0.04 +MD9 NB MG SINGLE n 2.09 0.04 2.09 0.04 +MD9 NC MG SINGLE n 2.09 0.04 2.09 0.04 +MD9 ND MG SINGLE n 2.09 0.04 2.09 0.04 MD9 CMB C2B SINGLE n 1.503 0.0100 1.503 0.0100 MD9 CMC C2C SINGLE n 1.503 0.0100 1.503 0.0100 MD9 CMA C3A SINGLE n 1.501 0.0106 1.501 0.0106 @@ -246,130 +245,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MD9 C2B CMB H1 109.464 1.50 -MD9 C2B CMB H2 109.464 1.50 -MD9 C2B CMB H3 109.464 1.50 -MD9 H1 CMB H2 109.322 1.87 -MD9 H1 CMB H3 109.322 1.87 -MD9 H2 CMB H3 109.322 1.87 -MD9 C2C CMC H4 109.464 1.50 -MD9 C2C CMC H5 109.464 1.50 -MD9 C2C CMC H6 109.464 1.50 -MD9 H4 CMC H5 109.322 1.87 -MD9 H4 CMC H6 109.322 1.87 -MD9 H5 CMC H6 109.322 1.87 -MD9 C3A CMA H7 109.572 1.50 -MD9 C3A CMA H8 109.572 1.50 -MD9 C3A CMA H9 109.572 1.50 -MD9 H7 CMA H8 109.322 1.87 -MD9 H7 CMA H9 109.322 1.87 -MD9 H8 CMA H9 109.322 1.87 -MD9 C2D CMD H10 109.572 1.50 -MD9 C2D CMD H11 109.572 1.50 -MD9 C2D CMD H12 109.572 1.50 -MD9 H10 CMD H11 109.322 1.87 -MD9 H10 CMD H12 109.322 1.87 -MD9 H11 CMD H12 109.322 1.87 -MD9 CBA CAA C2A 113.932 3.00 -MD9 CBA CAA H13 108.631 1.50 -MD9 CBA CAA H14 108.631 1.50 -MD9 C2A CAA H13 109.001 1.50 -MD9 C2A CAA H14 109.001 1.50 -MD9 H13 CAA H14 107.419 2.31 -MD9 CAA CBA CGA 114.716 3.00 -MD9 CAA CBA H15 108.790 1.50 -MD9 CAA CBA H16 108.790 1.50 -MD9 CGA CBA H15 108.586 1.50 -MD9 CGA CBA H16 108.586 1.50 -MD9 H15 CBA H16 107.505 1.50 -MD9 CBA CGA O1A 117.968 3.00 -MD9 CBA CGA O2A 117.968 3.00 -MD9 O1A CGA O2A 124.063 1.82 -MD9 CBD CAD C3D 113.932 3.00 -MD9 CBD CAD H17 108.631 1.50 -MD9 CBD CAD H18 108.631 1.50 -MD9 C3D CAD H17 109.001 1.50 -MD9 C3D CAD H18 109.001 1.50 -MD9 H17 CAD H18 107.419 2.31 -MD9 CAD CBD CGD 114.716 3.00 -MD9 CAD CBD H19 108.790 1.50 -MD9 CAD CBD H20 108.790 1.50 -MD9 CGD CBD H19 108.586 1.50 -MD9 CGD CBD H20 108.586 1.50 -MD9 H19 CBD H20 107.505 1.50 -MD9 CBD CGD O1D 117.968 3.00 -MD9 CBD CGD O2D 117.968 3.00 -MD9 O1D CGD O2D 124.063 1.82 -MD9 CAA C2A C3A 125.990 1.50 -MD9 CAA C2A C1A 125.377 3.00 -MD9 C3A C2A C1A 108.632 3.00 -MD9 CMA C3A C2A 124.744 3.00 -MD9 CMA C3A C4A 126.624 1.50 -MD9 C2A C3A C4A 108.632 3.00 -MD9 C3A C4A NA 108.743 1.50 -MD9 C3A C4A CHB 128.506 3.00 -MD9 NA C4A CHB 122.751 3.00 -MD9 C4A NA C1A 105.249 3.00 -MD9 C2A C1A NA 108.743 1.50 -MD9 C2A C1A CHA 128.506 3.00 -MD9 NA C1A CHA 122.751 3.00 -MD9 C4A CHB C1B 124.237 3.00 -MD9 C4A CHB H21 117.882 3.00 -MD9 C1B CHB H21 117.882 3.00 -MD9 CHB C1B C2B 128.314 3.00 -MD9 CHB C1B NB 122.560 3.00 -MD9 C2B C1B NB 109.126 1.50 -MD9 CMB C2B C1B 127.562 1.50 -MD9 CMB C2B C3B 123.836 3.00 -MD9 C1B C2B C3B 108.602 3.00 -MD9 C2B C3B C4B 107.359 3.00 -MD9 C2B C3B H22 125.493 1.50 -MD9 C4B C3B H22 127.148 1.50 -MD9 C3B C4B NB 109.282 2.03 -MD9 C3B C4B CHC 128.453 3.00 -MD9 NB C4B CHC 122.264 3.00 -MD9 C1B NB C4B 105.631 3.00 -MD9 C4B CHC C1C 124.237 3.00 -MD9 C4B CHC H23 117.882 3.00 -MD9 C1C CHC H23 117.882 3.00 -MD9 CHC C1C C2C 128.314 3.00 -MD9 CHC C1C NC 122.560 3.00 -MD9 C2C C1C NC 109.126 1.50 -MD9 CMC C2C C1C 127.562 1.50 -MD9 CMC C2C C3C 123.836 3.00 -MD9 C1C C2C C3C 108.602 3.00 -MD9 C2C C3C C4C 107.359 3.00 -MD9 C2C C3C H24 125.493 1.50 -MD9 C4C C3C H24 127.148 1.50 -MD9 C3C C4C NC 109.282 2.03 -MD9 C3C C4C CHD 128.453 3.00 -MD9 NC C4C CHD 122.264 3.00 -MD9 C1C NC C4C 105.631 3.00 -MD9 C4C CHD C1D 124.237 3.00 -MD9 C4C CHD H25 117.882 3.00 -MD9 C1D CHD H25 117.882 3.00 -MD9 CHD C1D C2D 128.506 3.00 -MD9 CHD C1D ND 122.751 3.00 -MD9 C2D C1D ND 108.743 1.50 -MD9 CMD C2D C1D 126.624 1.50 -MD9 CMD C2D C3D 124.744 3.00 -MD9 C1D C2D C3D 108.632 3.00 -MD9 CAD C3D C2D 125.990 1.50 -MD9 CAD C3D C4D 125.377 3.00 -MD9 C2D C3D C4D 108.632 3.00 -MD9 C3D C4D ND 108.743 1.50 -MD9 C3D C4D CHA 128.506 3.00 -MD9 ND C4D CHA 122.751 3.00 -MD9 C1D ND C4D 105.249 3.00 -MD9 C1A CHA C4D 124.237 3.00 -MD9 C1A CHA H26 117.882 3.00 -MD9 C4D CHA H26 117.882 3.00 -MD9 NB MG NC 90.0 5.0 -MD9 NB MG NA 90.0 5.0 -MD9 NB MG ND 180.0 5.0 -MD9 NC MG NA 180.0 5.0 -MD9 NC MG ND 90.0 5.0 -MD9 NA MG ND 90.0 5.0 +MD9 MG NA C4A 127.3755 5.0 +MD9 MG NA C1A 127.3755 5.0 +MD9 MG NB C1B 127.1845 5.0 +MD9 MG NB C4B 127.1845 5.0 +MD9 MG NC C1C 127.1845 5.0 +MD9 MG NC C4C 127.1845 5.0 +MD9 MG ND C1D 127.3755 5.0 +MD9 MG ND C4D 127.3755 5.0 +MD9 C2B CMB H1 109.464 1.50 +MD9 C2B CMB H2 109.464 1.50 +MD9 C2B CMB H3 109.464 1.50 +MD9 H1 CMB H2 109.322 1.87 +MD9 H1 CMB H3 109.322 1.87 +MD9 H2 CMB H3 109.322 1.87 +MD9 C2C CMC H4 109.464 1.50 +MD9 C2C CMC H5 109.464 1.50 +MD9 C2C CMC H6 109.464 1.50 +MD9 H4 CMC H5 109.322 1.87 +MD9 H4 CMC H6 109.322 1.87 +MD9 H5 CMC H6 109.322 1.87 +MD9 C3A CMA H7 109.572 1.50 +MD9 C3A CMA H8 109.572 1.50 +MD9 C3A CMA H9 109.572 1.50 +MD9 H7 CMA H8 109.322 1.87 +MD9 H7 CMA H9 109.322 1.87 +MD9 H8 CMA H9 109.322 1.87 +MD9 C2D CMD H10 109.572 1.50 +MD9 C2D CMD H11 109.572 1.50 +MD9 C2D CMD H12 109.572 1.50 +MD9 H10 CMD H11 109.322 1.87 +MD9 H10 CMD H12 109.322 1.87 +MD9 H11 CMD H12 109.322 1.87 +MD9 CBA CAA C2A 113.932 3.00 +MD9 CBA CAA H13 108.631 1.50 +MD9 CBA CAA H14 108.631 1.50 +MD9 C2A CAA H13 109.001 1.50 +MD9 C2A CAA H14 109.001 1.50 +MD9 H13 CAA H14 107.419 2.31 +MD9 CAA CBA CGA 114.716 3.00 +MD9 CAA CBA H15 108.790 1.50 +MD9 CAA CBA H16 108.790 1.50 +MD9 CGA CBA H15 108.586 1.50 +MD9 CGA CBA H16 108.586 1.50 +MD9 H15 CBA H16 107.505 1.50 +MD9 CBA CGA O1A 117.968 3.00 +MD9 CBA CGA O2A 117.968 3.00 +MD9 O1A CGA O2A 124.063 1.82 +MD9 CBD CAD C3D 113.932 3.00 +MD9 CBD CAD H17 108.631 1.50 +MD9 CBD CAD H18 108.631 1.50 +MD9 C3D CAD H17 109.001 1.50 +MD9 C3D CAD H18 109.001 1.50 +MD9 H17 CAD H18 107.419 2.31 +MD9 CAD CBD CGD 114.716 3.00 +MD9 CAD CBD H19 108.790 1.50 +MD9 CAD CBD H20 108.790 1.50 +MD9 CGD CBD H19 108.586 1.50 +MD9 CGD CBD H20 108.586 1.50 +MD9 H19 CBD H20 107.505 1.50 +MD9 CBD CGD O1D 117.968 3.00 +MD9 CBD CGD O2D 117.968 3.00 +MD9 O1D CGD O2D 124.063 1.82 +MD9 CAA C2A C3A 125.990 1.50 +MD9 CAA C2A C1A 125.377 3.00 +MD9 C3A C2A C1A 108.632 3.00 +MD9 CMA C3A C2A 124.744 3.00 +MD9 CMA C3A C4A 126.624 1.50 +MD9 C2A C3A C4A 108.632 3.00 +MD9 C3A C4A NA 108.743 1.50 +MD9 C3A C4A CHB 128.506 3.00 +MD9 NA C4A CHB 122.751 3.00 +MD9 C4A NA C1A 105.249 3.00 +MD9 C2A C1A NA 108.743 1.50 +MD9 C2A C1A CHA 128.506 3.00 +MD9 NA C1A CHA 122.751 3.00 +MD9 C4A CHB C1B 124.237 3.00 +MD9 C4A CHB H21 117.882 3.00 +MD9 C1B CHB H21 117.882 3.00 +MD9 CHB C1B C2B 128.314 3.00 +MD9 CHB C1B NB 122.560 3.00 +MD9 C2B C1B NB 109.126 1.50 +MD9 CMB C2B C1B 127.562 1.50 +MD9 CMB C2B C3B 123.836 3.00 +MD9 C1B C2B C3B 108.602 3.00 +MD9 C2B C3B C4B 107.359 3.00 +MD9 C2B C3B H22 125.493 1.50 +MD9 C4B C3B H22 127.148 1.50 +MD9 C3B C4B NB 109.282 2.03 +MD9 C3B C4B CHC 128.453 3.00 +MD9 NB C4B CHC 122.264 3.00 +MD9 C1B NB C4B 105.631 3.00 +MD9 C4B CHC C1C 124.237 3.00 +MD9 C4B CHC H23 117.882 3.00 +MD9 C1C CHC H23 117.882 3.00 +MD9 CHC C1C C2C 128.314 3.00 +MD9 CHC C1C NC 122.560 3.00 +MD9 C2C C1C NC 109.126 1.50 +MD9 CMC C2C C1C 127.562 1.50 +MD9 CMC C2C C3C 123.836 3.00 +MD9 C1C C2C C3C 108.602 3.00 +MD9 C2C C3C C4C 107.359 3.00 +MD9 C2C C3C H24 125.493 1.50 +MD9 C4C C3C H24 127.148 1.50 +MD9 C3C C4C NC 109.282 2.03 +MD9 C3C C4C CHD 128.453 3.00 +MD9 NC C4C CHD 122.264 3.00 +MD9 C1C NC C4C 105.631 3.00 +MD9 C4C CHD C1D 124.237 3.00 +MD9 C4C CHD H25 117.882 3.00 +MD9 C1D CHD H25 117.882 3.00 +MD9 CHD C1D C2D 128.506 3.00 +MD9 CHD C1D ND 122.751 3.00 +MD9 C2D C1D ND 108.743 1.50 +MD9 CMD C2D C1D 126.624 1.50 +MD9 CMD C2D C3D 124.744 3.00 +MD9 C1D C2D C3D 108.632 3.00 +MD9 CAD C3D C2D 125.990 1.50 +MD9 CAD C3D C4D 125.377 3.00 +MD9 C2D C3D C4D 108.632 3.00 +MD9 C3D C4D ND 108.743 1.50 +MD9 C3D C4D CHA 128.506 3.00 +MD9 ND C4D CHA 122.751 3.00 +MD9 C1D ND C4D 105.249 3.00 +MD9 C1A CHA C4D 124.237 3.00 +MD9 C1A CHA H26 117.882 3.00 +MD9 C4D CHA H26 117.882 3.00 +MD9 NB MG NC 87.68 4.56 +MD9 NB MG NA 87.68 4.56 +MD9 NB MG ND 156.75 5.59 +MD9 NC MG NA 156.75 5.59 +MD9 NC MG ND 87.68 4.56 +MD9 NA MG ND 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -381,70 +388,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MD9 sp2_sp3_1 C1B C2B CMB H1 150.000 20.0 6 -MD9 const_sp2_sp2_1 C1A C2A C3A C4A 0.000 0.0 1 -MD9 const_sp2_sp2_4 CAA C2A C3A CMA 0.000 0.0 1 -MD9 const_55 NA C1A C2A C3A 0.000 0.0 1 -MD9 const_58 CHA C1A C2A CAA 0.000 0.0 1 -MD9 const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 -MD9 const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 -MD9 const_sp2_sp2_9 C3A C4A NA C1A 0.000 0.0 1 -MD9 sp2_sp2_59 C3A C4A CHB C1B 180.000 5.0 2 -MD9 sp2_sp2_62 NA C4A CHB H21 180.000 5.0 2 -MD9 const_11 C2A C1A NA C4A 0.000 0.0 1 -MD9 sp2_sp2_63 C2A C1A CHA C4D 180.000 5.0 2 -MD9 sp2_sp2_66 NA C1A CHA H26 180.000 5.0 2 -MD9 sp2_sp2_67 C2B C1B CHB C4A 180.000 5.0 2 -MD9 sp2_sp2_70 NB C1B CHB H21 180.000 5.0 2 -MD9 const_13 NB C1B C2B C3B 0.000 0.0 1 -MD9 const_16 CHB C1B C2B CMB 0.000 0.0 1 -MD9 const_71 C2B C1B NB C4B 0.000 0.0 1 -MD9 const_17 C1B C2B C3B C4B 0.000 0.0 1 -MD9 const_20 CMB C2B C3B H22 0.000 0.0 1 -MD9 sp2_sp3_7 C1C C2C CMC H4 150.000 20.0 6 -MD9 const_21 C2B C3B C4B NB 0.000 0.0 1 -MD9 const_24 H22 C3B C4B CHC 0.000 0.0 1 -MD9 const_25 C3B C4B NB C1B 0.000 0.0 1 -MD9 sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -MD9 sp2_sp2_76 NB C4B CHC H23 180.000 5.0 2 -MD9 sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -MD9 sp2_sp2_80 NC C1C CHC H23 180.000 5.0 2 -MD9 const_27 NC C1C C2C C3C 0.000 0.0 1 -MD9 const_30 CHC C1C C2C CMC 0.000 0.0 1 -MD9 const_81 C2C C1C NC C4C 0.000 0.0 1 -MD9 const_31 C1C C2C C3C C4C 0.000 0.0 1 -MD9 const_34 CMC C2C C3C H24 0.000 0.0 1 -MD9 const_35 C2C C3C C4C NC 0.000 0.0 1 -MD9 const_38 H24 C3C C4C CHD 0.000 0.0 1 -MD9 const_39 C3C C4C NC C1C 0.000 0.0 1 -MD9 sp2_sp2_83 C3C C4C CHD C1D 180.000 5.0 2 -MD9 sp2_sp2_86 NC C4C CHD H25 180.000 5.0 2 -MD9 sp2_sp2_87 C2D C1D CHD C4C 180.000 5.0 2 -MD9 sp2_sp2_90 ND C1D CHD H25 180.000 5.0 2 -MD9 sp2_sp3_13 C2A C3A CMA H7 150.000 20.0 6 -MD9 const_41 ND C1D C2D C3D 0.000 0.0 1 -MD9 const_44 CHD C1D C2D CMD 0.000 0.0 1 -MD9 const_91 C2D C1D ND C4D 0.000 0.0 1 -MD9 const_45 C1D C2D C3D C4D 0.000 0.0 1 -MD9 const_48 CMD C2D C3D CAD 0.000 0.0 1 -MD9 const_49 C2D C3D C4D ND 0.000 0.0 1 -MD9 const_52 CAD C3D C4D CHA 0.000 0.0 1 -MD9 const_53 C3D C4D ND C1D 0.000 0.0 1 -MD9 sp2_sp2_93 C3D C4D CHA C1A 180.000 5.0 2 -MD9 sp2_sp2_96 ND C4D CHA H26 180.000 5.0 2 -MD9 sp2_sp3_19 C1D C2D CMD H10 150.000 20.0 6 -MD9 sp2_sp3_26 C3A C2A CAA CBA -90.000 20.0 6 -MD9 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -MD9 sp2_sp3_32 O1A CGA CBA CAA 120.000 20.0 6 -MD9 sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -MD9 sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -MD9 sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 +MD9 sp2_sp3_1 C1B C2B CMB H1 150.000 20.0 6 +MD9 const_0 CAA C2A C3A CMA 0.000 0.0 1 +MD9 const_1 CHA C1A C2A CAA 0.000 0.0 1 +MD9 const_2 CMA C3A C4A CHB 0.000 0.0 1 +MD9 const_3 CHB C4A NA C1A 180.000 0.0 1 +MD9 sp2_sp2_1 C3A C4A CHB C1B 180.000 5.0 2 +MD9 const_4 CHA C1A NA C4A 180.000 0.0 1 +MD9 sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +MD9 sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +MD9 const_5 CHB C1B C2B CMB 0.000 0.0 1 +MD9 const_6 CHB C1B NB C4B 180.000 0.0 1 +MD9 const_7 CMB C2B C3B C4B 180.000 0.0 1 +MD9 sp2_sp3_2 C1C C2C CMC H4 150.000 20.0 6 +MD9 const_8 C2B C3B C4B CHC 180.000 0.0 1 +MD9 const_9 CHC C4B NB C1B 180.000 0.0 1 +MD9 sp2_sp2_4 C3B C4B CHC C1C 180.000 5.0 2 +MD9 sp2_sp2_5 C2C C1C CHC C4B 180.000 5.0 2 +MD9 const_10 CHC C1C C2C CMC 0.000 0.0 1 +MD9 const_11 CHC C1C NC C4C 180.000 0.0 1 +MD9 const_12 CMC C2C C3C C4C 180.000 0.0 1 +MD9 const_13 C2C C3C C4C CHD 180.000 0.0 1 +MD9 const_14 CHD C4C NC C1C 180.000 0.0 1 +MD9 sp2_sp2_6 C3C C4C CHD C1D 180.000 5.0 2 +MD9 sp2_sp2_7 C2D C1D CHD C4C 180.000 5.0 2 +MD9 sp2_sp3_3 C2A C3A CMA H7 150.000 20.0 6 +MD9 const_15 CHD C1D C2D CMD 0.000 0.0 1 +MD9 const_16 CHD C1D ND C4D 180.000 0.0 1 +MD9 const_17 CMD C2D C3D CAD 0.000 0.0 1 +MD9 const_18 CAD C3D C4D CHA 0.000 0.0 1 +MD9 const_19 CHA C4D ND C1D 180.000 0.0 1 +MD9 sp2_sp2_8 C3D C4D CHA C1A 180.000 5.0 2 +MD9 sp2_sp3_4 C1D C2D CMD H10 150.000 20.0 6 +MD9 sp2_sp3_5 C3A C2A CAA CBA -90.000 20.0 6 +MD9 sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +MD9 sp2_sp3_6 O1A CGA CBA CAA 120.000 20.0 6 +MD9 sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +MD9 sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +MD9 sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MD9 plan-11 MG 0.060 +MD9 plan-11 NA 0.060 +MD9 plan-11 C4A 0.060 +MD9 plan-11 C1A 0.060 +MD9 plan-12 MG 0.060 +MD9 plan-12 NB 0.060 +MD9 plan-12 C1B 0.060 +MD9 plan-12 C4B 0.060 +MD9 plan-13 MG 0.060 +MD9 plan-13 NC 0.060 +MD9 plan-13 C1C 0.060 +MD9 plan-13 C4C 0.060 +MD9 plan-14 MG 0.060 +MD9 plan-14 ND 0.060 +MD9 plan-14 C1D 0.060 +MD9 plan-14 C4D 0.060 MD9 plan-1 C1A 0.020 MD9 plan-1 C2A 0.020 MD9 plan-1 C3A 0.020 @@ -537,14 +540,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MD9 acedrg 290 "dictionary generator" -MD9 acedrg_database 12 "data source" -MD9 rdkit 2019.09.1 "Chemoinformatics tool" -MD9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MD9 servalcat 0.4.62 'optimization tool' +MD9 acedrg 311 'dictionary generator' +MD9 'acedrg_database' 12 'data source' +MD9 rdkit 2019.09.1 'Chemoinformatics tool' +MD9 servalcat 0.4.93 'optimization tool' +MD9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/ME3.cif b/m/ME3.cif index 6b2477fd1d..a38f6a5e3b 100644 --- a/m/ME3.cif +++ b/m/ME3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ME3 ME3 RUTHENIUM-PYRIDOCARBAZOLE-3 NON-POLYMER 52 35 . data_comp_ME3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,59 +20,59 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ME3 RU1 RU1 RU RU 4.00 -22.603 -34.073 -2.768 -ME3 O5 O5 O O 0 -21.782 -33.971 -6.981 -ME3 C24 C24 C C 0 -22.207 -34.431 -5.947 -ME3 O4 O4 O O 0 -22.130 -35.728 -5.629 -ME3 C25 C25 C CH2 0 -22.915 -36.672 -6.417 -ME3 C26 C26 C CH3 0 -22.233 -37.995 -6.348 -ME3 C6 C6 C CR5 -1 -22.822 -33.635 -4.890 -ME3 C7 C7 C CR15 0 -22.187 -32.558 -4.255 -ME3 C8 C8 C CR15 0 -23.076 -32.018 -3.305 -ME3 C9 C9 C CR15 0 -24.270 -32.767 -3.366 -ME3 C5 C5 C CR15 0 -24.106 -33.761 -4.348 -ME3 C4 C4 C C -2 -20.724 -34.593 -2.580 -ME3 O3 O3 O O 0 -19.370 -34.977 -2.442 -ME3 N1 N1 N NRD5 -1 -22.488 -33.597 -0.809 -ME3 C10 C10 C CR56 0 -22.897 -34.732 -0.157 -ME3 C3 C3 C CR66 0 -23.344 -35.939 -0.767 -ME3 N3 N3 N NRD6 0 -23.379 -36.013 -2.127 -ME3 C22 C22 C CR66 0 -23.735 -37.022 0.041 -ME3 C23 C23 C CR16 0 -24.173 -38.203 -0.591 -ME3 C1 C1 C CR16 0 -24.209 -38.270 -1.958 -ME3 C2 C2 C CR16 0 -23.801 -37.142 -2.680 -ME3 C21 C21 C CR56 0 -23.663 -36.857 1.461 -ME3 C20 C20 C CR5 0 -23.992 -37.780 2.581 -ME3 O2 O2 O O 0 -24.422 -38.920 2.538 -ME3 N2 N2 N NR15 0 -23.715 -37.101 3.755 -ME3 C19 C19 C CR5 0 -23.267 -35.819 3.509 -ME3 O1 O1 O O 0 -22.980 -35.025 4.388 -ME3 C18 C18 C CR56 0 -23.216 -35.649 2.029 -ME3 C17 C17 C CR56 0 -22.830 -34.577 1.212 -ME3 C16 C16 C CR56 0 -22.337 -33.239 1.453 -ME3 C11 C11 C CR56 0 -22.136 -32.665 0.177 -ME3 C12 C12 C CR16 0 -21.661 -31.368 0.037 -ME3 C13 C13 C CR16 0 -21.386 -30.648 1.175 -ME3 C14 C14 C CR6 0 -21.578 -31.201 2.446 -ME3 O6 O6 O OH1 0 -21.272 -30.396 3.514 -ME3 C15 C15 C CR16 0 -22.051 -32.491 2.594 -ME3 H251 H251 H H 0 -22.975 -36.375 -7.352 -ME3 H252 H252 H H 0 -23.823 -36.742 -6.053 -ME3 H261 H261 H H 0 -22.758 -38.656 -6.829 -ME3 H262 H262 H H 0 -22.144 -38.266 -5.420 -ME3 H263 H263 H H 0 -21.352 -37.927 -6.751 -ME3 H7 H7 H H 0 -21.312 -32.256 -4.436 -ME3 H8C1 H8C1 H H 0 -22.905 -31.290 -2.734 -ME3 H9C1 H9C1 H H 0 -25.038 -32.629 -2.840 -ME3 H5C1 H5C1 H H 0 -24.745 -34.407 -4.602 -ME3 H23 H23 H H 0 -24.440 -38.940 -0.072 -ME3 HA HA H H 0 -24.498 -39.049 -2.400 -ME3 H2 H2 H H 0 -23.826 -37.186 -3.616 -ME3 HB HB H H 0 -23.823 -37.447 4.558 -ME3 H12 H12 H H 0 -21.529 -30.992 -0.815 -ME3 H13 H13 H H 0 -21.061 -29.764 1.099 -ME3 H6 H6 H H 0 -21.417 -30.809 4.254 -ME3 H15 H15 H H 0 -22.179 -32.858 3.443 +ME3 RU1 RU1 RU RU 4.00 -22.264 -33.823 -2.808 +ME3 O5 O5 O O 0 -21.494 -34.951 -6.461 +ME3 C24 C24 C C 0 -22.522 -34.900 -5.825 +ME3 O4 O4 O O 0 -23.491 -35.827 -5.883 +ME3 C25 C25 C CH2 0 -23.313 -36.977 -6.764 +ME3 C26 C26 C CH3 0 -24.514 -37.849 -6.640 +ME3 C6 C6 C CR5 -1 -22.853 -33.815 -4.903 +ME3 C7 C7 C CR15 0 -22.025 -32.711 -4.646 +ME3 C8 C8 C CR15 0 -22.672 -31.879 -3.708 +ME3 C9 C9 C CR15 0 -23.911 -32.476 -3.394 +ME3 C5 C5 C CR15 0 -24.015 -33.666 -4.132 +ME3 C4 C4 C C -2 -20.342 -34.143 -2.588 +ME3 O3 O3 O O 0 -19.147 -34.343 -2.452 +ME3 N1 N1 N NRD5 -1 -22.513 -33.516 -0.654 +ME3 C10 C10 C CR56 0 -22.821 -34.688 -0.020 +ME3 C3 C3 C CR66 0 -22.959 -35.933 -0.679 +ME3 N3 N3 N NRD6 1 -22.772 -35.960 -2.025 +ME3 C22 C22 C CR66 0 -23.277 -37.082 0.059 +ME3 C23 C23 C CR16 0 -23.404 -38.300 -0.640 +ME3 C1 C1 C CR16 0 -23.216 -38.328 -1.998 +ME3 C2 C2 C CR16 0 -22.901 -37.124 -2.646 +ME3 C21 C21 C CR56 0 -23.450 -36.931 1.474 +ME3 C20 C20 C CR5 0 -23.784 -37.912 2.541 +ME3 O2 O2 O O 0 -23.993 -39.109 2.445 +ME3 N2 N2 N NR15 0 -23.823 -37.209 3.734 +ME3 C19 C19 C CR5 0 -23.547 -35.867 3.548 +ME3 O1 O1 O O 0 -23.522 -35.046 4.449 +ME3 C18 C18 C CR56 0 -23.303 -35.669 2.093 +ME3 C17 C17 C CR56 0 -22.985 -34.532 1.337 +ME3 C16 C16 C CR56 0 -22.760 -33.126 1.595 +ME3 C11 C11 C CR56 0 -22.471 -32.529 0.342 +ME3 C12 C12 C CR16 0 -22.203 -31.171 0.236 +ME3 C13 C13 C CR16 0 -22.224 -30.411 1.381 +ME3 C14 C14 C CR6 0 -22.508 -30.985 2.627 +ME3 O6 O6 O OH1 0 -22.503 -30.135 3.704 +ME3 C15 C15 C CR16 0 -22.776 -32.336 2.743 +ME3 H251 H251 H H 0 -22.508 -37.475 -6.507 +ME3 H252 H252 H H 0 -23.210 -36.676 -7.692 +ME3 H261 H261 H H 0 -24.415 -38.622 -7.220 +ME3 H262 H262 H H 0 -25.305 -37.350 -6.899 +ME3 H263 H263 H H 0 -24.606 -38.146 -5.720 +ME3 H7 H7 H H 0 -21.179 -32.561 -5.033 +ME3 H8C1 H8C1 H H 0 -22.340 -31.071 -3.359 +ME3 H9C1 H9C1 H H 0 -24.552 -32.138 -2.794 +ME3 H5C1 H5C1 H H 0 -24.742 -34.267 -4.114 +ME3 H23 H23 H H 0 -23.617 -39.088 -0.172 +ME3 HA HA H H 0 -23.297 -39.130 -2.483 +ME3 H2 H2 H H 0 -22.771 -37.142 -3.579 +ME3 HB HB H H 0 -24.003 -37.579 4.513 +ME3 H12 H12 H H 0 -22.012 -30.781 -0.598 +ME3 H13 H13 H H 0 -22.045 -29.485 1.329 +ME3 H6 H6 H H 0 -22.686 -30.563 4.426 +ME3 H15 H15 H H 0 -22.965 -32.718 3.576 loop_ _chem_comp_tree.comp_id @@ -214,14 +213,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ME3 C6 RU1 SING n 2.19 0.03 2.19 0.03 -ME3 C7 RU1 SING n 2.17 0.02 2.17 0.02 -ME3 C8 RU1 SING n 2.19 0.03 2.19 0.03 -ME3 C9 RU1 SING n 2.22 0.05 2.22 0.05 -ME3 C5 RU1 SING n 2.22 0.05 2.22 0.05 -ME3 RU1 C4 SING n 1.96 0.11 1.96 0.11 -ME3 RU1 N1 SING n 2.08 0.1 2.08 0.1 -ME3 RU1 N3 SING n 2.08 0.1 2.08 0.1 +ME3 C6 RU1 SINGLE n 2.19 0.03 2.19 0.03 +ME3 C7 RU1 SINGLE n 2.17 0.02 2.17 0.02 +ME3 C8 RU1 SINGLE n 2.19 0.03 2.19 0.03 +ME3 C9 RU1 SINGLE n 2.22 0.05 2.22 0.05 +ME3 C5 RU1 SINGLE n 2.22 0.05 2.22 0.05 +ME3 RU1 C4 SINGLE n 1.96 0.11 1.96 0.11 +ME3 RU1 N1 SINGLE n 2.08 0.1 2.08 0.1 +ME3 RU1 N3 SINGLE n 2.08 0.1 2.08 0.1 ME3 O5 C24 DOUBLE n 1.206 0.0125 1.206 0.0125 ME3 C24 O4 SINGLE n 1.334 0.0125 1.334 0.0125 ME3 C24 C6 SINGLE n 1.459 0.0100 1.459 0.0100 @@ -232,7 +231,7 @@ ME3 C6 C5 SINGLE y 1.391 0.0160 1.391 0.0160 ME3 C7 C8 DOUBLE y 1.404 0.0200 1.404 0.0200 ME3 C8 C9 SINGLE y 1.411 0.0182 1.411 0.0182 ME3 C9 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 -ME3 C4 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +ME3 C4 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 ME3 N1 C10 SINGLE y 1.371 0.0100 1.371 0.0100 ME3 N1 C11 SINGLE y 1.409 0.0187 1.409 0.0187 ME3 C10 C3 DOUBLE y 1.426 0.0134 1.426 0.0134 @@ -285,123 +284,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ME3 RU1 C4 O3 180.00 5.0 -ME3 O5 C24 O4 123.266 1.50 -ME3 O5 C24 C6 124.734 1.86 -ME3 O4 C24 C6 112.000 1.50 -ME3 C24 O4 C25 116.699 1.50 -ME3 O4 C25 C26 107.948 3.00 -ME3 O4 C25 H251 109.977 1.50 -ME3 O4 C25 H252 109.977 1.50 -ME3 C26 C25 H251 109.945 1.68 -ME3 C26 C25 H252 109.945 1.68 -ME3 H251 C25 H252 108.417 1.56 -ME3 C25 C26 H261 109.499 1.50 -ME3 C25 C26 H262 109.499 1.50 -ME3 C25 C26 H263 109.499 1.50 -ME3 H261 C26 H262 109.425 1.50 -ME3 H261 C26 H263 109.425 1.50 -ME3 H262 C26 H263 109.425 1.50 -ME3 C24 C6 C7 126.159 3.00 -ME3 C24 C6 C5 126.159 3.00 -ME3 C7 C6 C5 107.682 2.33 -ME3 C6 C7 C8 108.153 1.50 -ME3 C6 C7 H7 125.505 3.00 -ME3 C8 C7 H7 126.343 2.30 -ME3 C7 C8 C9 108.006 1.50 -ME3 C7 C8 H8C1 125.997 2.30 -ME3 C9 C8 H8C1 125.997 2.30 -ME3 C8 C9 C5 108.006 1.50 -ME3 C8 C9 H9C1 125.997 2.30 -ME3 C5 C9 H9C1 125.997 2.30 -ME3 C6 C5 C9 108.153 1.50 -ME3 C6 C5 H5C1 125.505 3.00 -ME3 C9 C5 H5C1 126.343 2.30 -ME3 C10 N1 C11 105.929 1.50 -ME3 N1 C10 C3 129.570 3.00 -ME3 N1 C10 C17 108.793 2.03 -ME3 C3 C10 C17 121.638 1.50 -ME3 C10 C3 N3 119.534 1.59 -ME3 C10 C3 C22 119.410 1.96 -ME3 N3 C3 C22 121.056 1.50 -ME3 C3 N3 C2 117.197 1.50 -ME3 C3 C22 C23 119.004 2.14 -ME3 C3 C22 C21 117.689 1.50 -ME3 C23 C22 C21 123.307 1.50 -ME3 C22 C23 C1 120.295 1.50 -ME3 C22 C23 H23 119.373 1.50 -ME3 C1 C23 H23 120.331 1.50 -ME3 C23 C1 C2 118.366 1.50 -ME3 C23 C1 HA 120.912 1.50 -ME3 C2 C1 HA 120.722 1.50 -ME3 N3 C2 C1 124.081 1.50 -ME3 N3 C2 H2 117.794 1.50 -ME3 C1 C2 H2 118.125 1.50 -ME3 C22 C21 C20 131.416 1.50 -ME3 C22 C21 C18 120.697 3.00 -ME3 C20 C21 C18 107.887 2.09 -ME3 C21 C20 O2 128.654 1.50 -ME3 C21 C20 N2 106.743 1.50 -ME3 O2 C20 N2 124.604 1.50 -ME3 C20 N2 C19 111.136 1.50 -ME3 C20 N2 HB 124.179 3.00 -ME3 C19 N2 HB 124.685 1.50 -ME3 N2 C19 O1 125.320 2.97 -ME3 N2 C19 C18 106.348 1.50 -ME3 O1 C19 C18 128.332 1.50 -ME3 C21 C18 C19 107.887 2.09 -ME3 C21 C18 C17 120.445 1.92 -ME3 C19 C18 C17 131.668 1.50 -ME3 C10 C17 C18 120.121 3.00 -ME3 C10 C17 C16 107.675 3.00 -ME3 C18 C17 C16 132.204 3.00 -ME3 C17 C16 C11 107.621 3.00 -ME3 C17 C16 C15 132.804 1.94 -ME3 C11 C16 C15 119.574 1.50 -ME3 N1 C11 C16 109.982 3.00 -ME3 N1 C11 C12 129.542 1.53 -ME3 C16 C11 C12 120.476 1.50 -ME3 C11 C12 C13 118.215 1.50 -ME3 C11 C12 H12 120.888 1.50 -ME3 C13 C12 H12 120.897 1.50 -ME3 C12 C13 C14 121.096 1.50 -ME3 C12 C13 H13 119.565 1.50 -ME3 C14 C13 H13 119.339 1.50 -ME3 C13 C14 O6 118.820 3.00 -ME3 C13 C14 C15 122.037 3.00 -ME3 O6 C14 C15 119.143 3.00 -ME3 C14 O6 H6 109.369 1.50 -ME3 C16 C15 C14 118.602 1.50 -ME3 C16 C15 H15 120.366 1.50 -ME3 C14 C15 H15 121.031 1.50 -ME3 N3 RU1 C6 103.21 7.05 -ME3 N3 RU1 C7 137.29 11.401 -ME3 N3 RU1 C8 153.83 5.922 -ME3 N3 RU1 C9 121.143 10.268 -ME3 N3 RU1 C5 96.282 4.872 -ME3 N3 RU1 N1 84.686 8.018 -ME3 N3 RU1 C4 90.267 5.897 -ME3 C6 RU1 C7 38.064 0.595 -ME3 C6 RU1 C8 63.711 1.081 -ME3 C6 RU1 C9 62.838 1.613 -ME3 C6 RU1 C5 37.719 0.992 -ME3 C6 RU1 N1 153.83 5.922 -ME3 C6 RU1 C4 111.374 9.418 -ME3 C7 RU1 C8 38.064 0.595 -ME3 C7 RU1 C9 62.896 1.227 -ME3 C7 RU1 C5 62.896 1.227 -ME3 C7 RU1 N1 137.29 11.401 -ME3 C7 RU1 C4 94.07 4.486 -ME3 C8 RU1 C9 37.719 0.992 -ME3 C8 RU1 C5 62.838 1.613 -ME3 C8 RU1 N1 103.21 7.05 -ME3 C8 RU1 C4 111.374 9.418 -ME3 C9 RU1 C5 36.954 1.251 -ME3 C9 RU1 N1 96.282 4.872 -ME3 C9 RU1 C4 146.937 9.483 -ME3 C5 RU1 N1 121.143 10.268 -ME3 C5 RU1 C4 146.937 9.483 -ME3 N1 RU1 C4 90.267 5.897 +ME3 RU1 C4 O3 180.00 5.0 +ME3 RU1 N1 C10 127.0355 5.0 +ME3 RU1 N1 C11 127.0355 5.0 +ME3 RU1 N3 C3 121.4015 5.0 +ME3 RU1 N3 C2 121.4015 5.0 +ME3 O5 C24 O4 123.266 1.50 +ME3 O5 C24 C6 124.734 1.86 +ME3 O4 C24 C6 112.000 1.50 +ME3 C24 O4 C25 116.699 1.50 +ME3 O4 C25 C26 107.948 3.00 +ME3 O4 C25 H251 109.977 1.50 +ME3 O4 C25 H252 109.977 1.50 +ME3 C26 C25 H251 109.945 1.68 +ME3 C26 C25 H252 109.945 1.68 +ME3 H251 C25 H252 108.417 1.56 +ME3 C25 C26 H261 109.499 1.50 +ME3 C25 C26 H262 109.499 1.50 +ME3 C25 C26 H263 109.499 1.50 +ME3 H261 C26 H262 109.425 1.50 +ME3 H261 C26 H263 109.425 1.50 +ME3 H262 C26 H263 109.425 1.50 +ME3 C24 C6 C7 126.159 3.00 +ME3 C24 C6 C5 126.159 3.00 +ME3 C7 C6 C5 107.682 2.33 +ME3 C6 C7 C8 108.153 1.50 +ME3 C6 C7 H7 125.505 3.00 +ME3 C8 C7 H7 126.343 2.30 +ME3 C7 C8 C9 108.006 1.50 +ME3 C7 C8 H8C1 125.997 2.30 +ME3 C9 C8 H8C1 125.997 2.30 +ME3 C8 C9 C5 108.006 1.50 +ME3 C8 C9 H9C1 125.997 2.30 +ME3 C5 C9 H9C1 125.997 2.30 +ME3 C6 C5 C9 108.153 1.50 +ME3 C6 C5 H5C1 125.505 3.00 +ME3 C9 C5 H5C1 126.343 2.30 +ME3 C10 N1 C11 105.929 1.50 +ME3 N1 C10 C3 129.570 3.00 +ME3 N1 C10 C17 108.793 2.03 +ME3 C3 C10 C17 121.638 1.50 +ME3 C10 C3 N3 119.534 1.59 +ME3 C10 C3 C22 119.410 1.96 +ME3 N3 C3 C22 121.056 1.50 +ME3 C3 N3 C2 117.197 1.50 +ME3 C3 C22 C23 119.004 2.14 +ME3 C3 C22 C21 117.689 1.50 +ME3 C23 C22 C21 123.307 1.50 +ME3 C22 C23 C1 120.295 1.50 +ME3 C22 C23 H23 119.373 1.50 +ME3 C1 C23 H23 120.331 1.50 +ME3 C23 C1 C2 118.366 1.50 +ME3 C23 C1 HA 120.912 1.50 +ME3 C2 C1 HA 120.722 1.50 +ME3 N3 C2 C1 124.081 1.50 +ME3 N3 C2 H2 117.794 1.50 +ME3 C1 C2 H2 118.125 1.50 +ME3 C22 C21 C20 131.416 1.50 +ME3 C22 C21 C18 120.697 3.00 +ME3 C20 C21 C18 107.887 2.09 +ME3 C21 C20 O2 128.654 1.50 +ME3 C21 C20 N2 106.743 1.50 +ME3 O2 C20 N2 124.604 1.50 +ME3 C20 N2 C19 111.136 1.50 +ME3 C20 N2 HB 124.179 3.00 +ME3 C19 N2 HB 124.685 1.50 +ME3 N2 C19 O1 125.320 2.97 +ME3 N2 C19 C18 106.348 1.50 +ME3 O1 C19 C18 128.332 1.50 +ME3 C21 C18 C19 107.887 2.09 +ME3 C21 C18 C17 120.445 1.92 +ME3 C19 C18 C17 131.668 1.50 +ME3 C10 C17 C18 120.121 3.00 +ME3 C10 C17 C16 107.675 3.00 +ME3 C18 C17 C16 132.204 3.00 +ME3 C17 C16 C11 107.621 3.00 +ME3 C17 C16 C15 132.804 1.94 +ME3 C11 C16 C15 119.574 1.50 +ME3 N1 C11 C16 109.982 3.00 +ME3 N1 C11 C12 129.542 1.53 +ME3 C16 C11 C12 120.476 1.50 +ME3 C11 C12 C13 118.215 1.50 +ME3 C11 C12 H12 120.888 1.50 +ME3 C13 C12 H12 120.897 1.50 +ME3 C12 C13 C14 121.096 1.50 +ME3 C12 C13 H13 119.565 1.50 +ME3 C14 C13 H13 119.339 1.50 +ME3 C13 C14 O6 118.820 3.00 +ME3 C13 C14 C15 122.037 3.00 +ME3 O6 C14 C15 119.143 3.00 +ME3 C14 O6 H6 109.369 1.50 +ME3 C16 C15 C14 118.602 1.50 +ME3 C16 C15 H15 120.366 1.50 +ME3 C14 C15 H15 121.031 1.50 +ME3 N3 RU1 C6 103.21 7.05 +ME3 N3 RU1 C7 137.29 11.4 +ME3 N3 RU1 C8 153.83 5.92 +ME3 N3 RU1 C9 121.14 10.27 +ME3 N3 RU1 C5 96.28 4.87 +ME3 N3 RU1 N1 84.69 8.02 +ME3 N3 RU1 C4 90.27 5.9 +ME3 C6 RU1 C7 38.06 0.59 +ME3 C6 RU1 C8 63.71 1.08 +ME3 C6 RU1 C9 62.84 1.61 +ME3 C6 RU1 C5 37.72 0.99 +ME3 C6 RU1 N1 153.83 5.92 +ME3 C6 RU1 C4 111.37 9.42 +ME3 C7 RU1 C8 38.06 0.59 +ME3 C7 RU1 C9 62.9 1.23 +ME3 C7 RU1 C5 62.9 1.23 +ME3 C7 RU1 N1 137.29 11.4 +ME3 C7 RU1 C4 94.07 4.49 +ME3 C8 RU1 C9 37.72 0.99 +ME3 C8 RU1 C5 62.84 1.61 +ME3 C8 RU1 N1 103.21 7.05 +ME3 C8 RU1 C4 111.37 9.42 +ME3 C9 RU1 C5 36.95 1.25 +ME3 C9 RU1 N1 96.28 4.87 +ME3 C9 RU1 C4 146.94 9.48 +ME3 C5 RU1 N1 121.14 10.27 +ME3 C5 RU1 C4 146.94 9.48 +ME3 N1 RU1 C4 90.27 5.9 loop_ _chem_comp_tor.comp_id @@ -413,142 +416,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ME3 const_sp2_sp2_1 C17 C10 N1 C11 0.000 0.0 1 -ME3 const_109 C16 C11 N1 C10 0.000 0.0 1 -ME3 const_15 C17 C10 C3 C22 0.000 0.0 1 -ME3 const_18 N1 C10 C3 N3 0.000 0.0 1 -ME3 const_sp2_sp2_3 N1 C10 C17 C16 0.000 0.0 1 -ME3 const_sp2_sp2_6 C3 C10 C17 C18 0.000 0.0 1 -ME3 const_67 C22 C3 N3 C2 0.000 0.0 1 -ME3 const_19 C23 C22 C3 N3 0.000 0.0 1 -ME3 const_22 C21 C22 C3 C10 0.000 0.0 1 -ME3 const_69 C1 C2 N3 C3 0.000 0.0 1 -ME3 const_79 C3 C22 C23 C1 0.000 0.0 1 -ME3 const_82 C21 C22 C23 H23 0.000 0.0 1 -ME3 const_23 C18 C21 C22 C3 0.000 0.0 1 -ME3 const_26 C20 C21 C22 C23 0.000 0.0 1 -ME3 const_75 C2 C1 C23 C22 0.000 0.0 1 -ME3 const_78 HA C1 C23 H23 0.000 0.0 1 -ME3 const_71 C23 C1 C2 N3 0.000 0.0 1 -ME3 const_74 HA C1 C2 H2 0.000 0.0 1 -ME3 sp2_sp2_99 O5 C24 O4 C25 180.000 5.0 2 -ME3 sp2_sp2_101 O4 C24 C6 C7 180.000 5.0 2 -ME3 sp2_sp2_104 O5 C24 C6 C5 180.000 5.0 2 -ME3 sp2_sp2_51 N2 C20 C21 C18 0.000 5.0 1 -ME3 sp2_sp2_54 O2 C20 C21 C22 0.000 5.0 1 -ME3 const_27 C19 C18 C21 C20 0.000 0.0 1 -ME3 const_30 C17 C18 C21 C22 0.000 0.0 1 -ME3 sp2_sp2_55 C21 C20 N2 C19 0.000 5.0 1 -ME3 sp2_sp2_58 O2 C20 N2 HB 0.000 5.0 1 -ME3 sp2_sp2_59 C18 C19 N2 C20 0.000 5.0 1 -ME3 sp2_sp2_62 O1 C19 N2 HB 0.000 5.0 1 -ME3 sp2_sp2_63 C21 C18 C19 N2 0.000 5.0 1 -ME3 sp2_sp2_66 C17 C18 C19 O1 0.000 5.0 1 -ME3 const_31 C10 C17 C18 C21 0.000 0.0 1 -ME3 const_34 C16 C17 C18 C19 0.000 0.0 1 -ME3 const_sp2_sp2_7 C11 C16 C17 C10 0.000 0.0 1 -ME3 const_10 C15 C16 C17 C18 0.000 0.0 1 -ME3 const_11 N1 C11 C16 C17 0.000 0.0 1 -ME3 const_14 C12 C11 C16 C15 0.000 0.0 1 -ME3 const_111 C14 C15 C16 C11 0.000 0.0 1 -ME3 const_114 H15 C15 C16 C17 0.000 0.0 1 -ME3 const_35 C16 C11 C12 C13 0.000 0.0 1 -ME3 const_38 N1 C11 C12 H12 0.000 0.0 1 -ME3 sp3_sp3_1 C26 C25 O4 C24 180.000 20.0 3 -ME3 const_39 C11 C12 C13 C14 0.000 0.0 1 -ME3 const_42 H12 C12 C13 H13 0.000 0.0 1 -ME3 const_43 C12 C13 C14 C15 0.000 0.0 1 -ME3 const_46 H13 C13 C14 O6 0.000 0.0 1 -ME3 sp2_sp2_115 C13 C14 O6 H6 180.000 5.0 2 -ME3 const_47 C13 C14 C15 C16 0.000 0.0 1 -ME3 const_50 O6 C14 C15 H15 0.000 0.0 1 -ME3 sp3_sp3_4 O4 C25 C26 H261 180.000 10.0 3 -ME3 const_83 C5 C6 C7 C8 0.000 0.0 1 -ME3 const_86 C24 C6 C7 H7 0.000 0.0 1 -ME3 const_105 C9 C5 C6 C7 0.000 0.0 1 -ME3 const_108 H5C1 C5 C6 C24 0.000 0.0 1 -ME3 const_87 C6 C7 C8 C9 0.000 0.0 1 -ME3 const_90 H7 C7 C8 H8C1 0.000 0.0 1 -ME3 const_91 C7 C8 C9 C5 0.000 0.0 1 -ME3 const_94 H8C1 C8 C9 H9C1 0.000 0.0 1 -ME3 const_95 C6 C5 C9 C8 0.000 0.0 1 -ME3 const_98 H5C1 C5 C9 H9C1 0.000 0.0 1 +ME3 const_0 C3 C10 N1 C11 180.000 0.0 1 +ME3 const_1 C16 C11 N1 C10 0.000 0.0 1 +ME3 const_2 N1 C10 C3 N3 0.000 0.0 1 +ME3 const_3 N1 C10 C17 C18 180.000 0.0 1 +ME3 const_4 C10 C3 N3 C2 180.000 0.0 1 +ME3 const_5 C23 C22 C3 C10 180.000 0.0 1 +ME3 const_6 C1 C2 N3 C3 0.000 0.0 1 +ME3 const_7 C3 C22 C23 C1 0.000 0.0 1 +ME3 const_8 C20 C21 C22 C3 180.000 0.0 1 +ME3 const_9 C2 C1 C23 C22 0.000 0.0 1 +ME3 const_10 C23 C1 C2 N3 0.000 0.0 1 +ME3 sp2_sp2_1 O5 C24 O4 C25 180.000 5.0 2 +ME3 sp2_sp2_2 O5 C24 C6 C7 0.000 5.0 2 +ME3 sp2_sp2_3 O2 C20 C21 C22 0.000 5.0 1 +ME3 const_11 C19 C18 C21 C22 180.000 0.0 1 +ME3 sp2_sp2_4 O2 C20 N2 C19 180.000 5.0 1 +ME3 sp2_sp2_5 O1 C19 N2 C20 180.000 5.0 1 +ME3 sp2_sp2_6 C21 C18 C19 O1 180.000 5.0 1 +ME3 const_12 C10 C17 C18 C21 0.000 0.0 1 +ME3 const_13 C11 C16 C17 C10 0.000 0.0 1 +ME3 const_14 N1 C11 C16 C17 0.000 0.0 1 +ME3 const_15 C14 C15 C16 C17 180.000 0.0 1 +ME3 const_16 N1 C11 C12 C13 180.000 0.0 1 +ME3 sp2_sp3_1 C26 C25 O4 C24 180.000 20.0 3 +ME3 const_17 C11 C12 C13 C14 0.000 0.0 1 +ME3 const_18 C12 C13 C14 O6 180.000 0.0 1 +ME3 sp2_sp2_7 C13 C14 O6 H6 180.000 5.0 2 +ME3 const_19 O6 C14 C15 C16 180.000 0.0 1 +ME3 sp3_sp3_1 O4 C25 C26 H261 180.000 10.0 3 +ME3 const_20 C24 C6 C7 C8 180.000 0.0 1 +ME3 const_21 C9 C5 C6 C24 180.000 0.0 1 +ME3 const_22 C6 C7 C8 C9 0.000 0.0 1 +ME3 const_23 C7 C8 C9 C5 0.000 0.0 1 +ME3 const_24 C6 C5 C9 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -ME3 plan-1 C10 0.020 -ME3 plan-1 C11 0.020 -ME3 plan-1 C12 0.020 -ME3 plan-1 C15 0.020 -ME3 plan-1 C16 0.020 -ME3 plan-1 C17 0.020 -ME3 plan-1 C18 0.020 -ME3 plan-1 C3 0.020 -ME3 plan-1 N1 0.020 -ME3 plan-2 C10 0.020 -ME3 plan-2 C16 0.020 -ME3 plan-2 C17 0.020 -ME3 plan-2 C18 0.020 -ME3 plan-2 C19 0.020 -ME3 plan-2 C20 0.020 -ME3 plan-2 C21 0.020 -ME3 plan-2 C22 0.020 -ME3 plan-2 C23 0.020 -ME3 plan-2 C3 0.020 -ME3 plan-2 N1 0.020 -ME3 plan-2 N3 0.020 -ME3 plan-3 C1 0.020 -ME3 plan-3 C10 0.020 -ME3 plan-3 C2 0.020 -ME3 plan-3 C21 0.020 -ME3 plan-3 C22 0.020 -ME3 plan-3 C23 0.020 -ME3 plan-3 C3 0.020 -ME3 plan-3 H2 0.020 -ME3 plan-3 H23 0.020 -ME3 plan-3 HA 0.020 -ME3 plan-3 N3 0.020 -ME3 plan-4 C11 0.020 -ME3 plan-4 C12 0.020 -ME3 plan-4 C13 0.020 -ME3 plan-4 C14 0.020 -ME3 plan-4 C15 0.020 -ME3 plan-4 C16 0.020 -ME3 plan-4 C17 0.020 -ME3 plan-4 H12 0.020 -ME3 plan-4 H13 0.020 -ME3 plan-4 H15 0.020 -ME3 plan-4 N1 0.020 -ME3 plan-4 O6 0.020 -ME3 plan-5 C24 0.020 -ME3 plan-5 C5 0.020 -ME3 plan-5 C6 0.020 -ME3 plan-5 C7 0.020 -ME3 plan-5 C8 0.020 -ME3 plan-5 C9 0.020 -ME3 plan-5 H5C1 0.020 -ME3 plan-5 H7 0.020 -ME3 plan-5 H8C1 0.020 -ME3 plan-5 H9C1 0.020 -ME3 plan-6 C24 0.020 -ME3 plan-6 C6 0.020 -ME3 plan-6 O4 0.020 -ME3 plan-6 O5 0.020 -ME3 plan-7 C20 0.020 -ME3 plan-7 C21 0.020 -ME3 plan-7 N2 0.020 -ME3 plan-7 O2 0.020 -ME3 plan-8 C19 0.020 -ME3 plan-8 C20 0.020 -ME3 plan-8 HB 0.020 -ME3 plan-8 N2 0.020 -ME3 plan-9 C18 0.020 -ME3 plan-9 C19 0.020 -ME3 plan-9 N2 0.020 -ME3 plan-9 O1 0.020 +ME3 plan-10 RU1 0.060 +ME3 plan-10 N1 0.060 +ME3 plan-10 C10 0.060 +ME3 plan-10 C11 0.060 +ME3 plan-11 RU1 0.060 +ME3 plan-11 N3 0.060 +ME3 plan-11 C3 0.060 +ME3 plan-11 C2 0.060 +ME3 plan-1 C10 0.020 +ME3 plan-1 C11 0.020 +ME3 plan-1 C12 0.020 +ME3 plan-1 C15 0.020 +ME3 plan-1 C16 0.020 +ME3 plan-1 C17 0.020 +ME3 plan-1 C18 0.020 +ME3 plan-1 C3 0.020 +ME3 plan-1 N1 0.020 +ME3 plan-2 C10 0.020 +ME3 plan-2 C16 0.020 +ME3 plan-2 C17 0.020 +ME3 plan-2 C18 0.020 +ME3 plan-2 C19 0.020 +ME3 plan-2 C20 0.020 +ME3 plan-2 C21 0.020 +ME3 plan-2 C22 0.020 +ME3 plan-2 C23 0.020 +ME3 plan-2 C3 0.020 +ME3 plan-2 N1 0.020 +ME3 plan-2 N3 0.020 +ME3 plan-3 C1 0.020 +ME3 plan-3 C10 0.020 +ME3 plan-3 C2 0.020 +ME3 plan-3 C21 0.020 +ME3 plan-3 C22 0.020 +ME3 plan-3 C23 0.020 +ME3 plan-3 C3 0.020 +ME3 plan-3 H2 0.020 +ME3 plan-3 H23 0.020 +ME3 plan-3 HA 0.020 +ME3 plan-3 N3 0.020 +ME3 plan-4 C11 0.020 +ME3 plan-4 C12 0.020 +ME3 plan-4 C13 0.020 +ME3 plan-4 C14 0.020 +ME3 plan-4 C15 0.020 +ME3 plan-4 C16 0.020 +ME3 plan-4 C17 0.020 +ME3 plan-4 H12 0.020 +ME3 plan-4 H13 0.020 +ME3 plan-4 H15 0.020 +ME3 plan-4 N1 0.020 +ME3 plan-4 O6 0.020 +ME3 plan-5 C24 0.020 +ME3 plan-5 C5 0.020 +ME3 plan-5 C6 0.020 +ME3 plan-5 C7 0.020 +ME3 plan-5 C8 0.020 +ME3 plan-5 C9 0.020 +ME3 plan-5 H5C1 0.020 +ME3 plan-5 H7 0.020 +ME3 plan-5 H8C1 0.020 +ME3 plan-5 H9C1 0.020 +ME3 plan-6 C24 0.020 +ME3 plan-6 C6 0.020 +ME3 plan-6 O4 0.020 +ME3 plan-6 O5 0.020 +ME3 plan-7 C20 0.020 +ME3 plan-7 C21 0.020 +ME3 plan-7 N2 0.020 +ME3 plan-7 O2 0.020 +ME3 plan-8 C19 0.020 +ME3 plan-8 C20 0.020 +ME3 plan-8 HB 0.020 +ME3 plan-8 N2 0.020 +ME3 plan-9 C18 0.020 +ME3 plan-9 C19 0.020 +ME3 plan-9 N2 0.020 +ME3 plan-9 O1 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -594,14 +579,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ME3 acedrg 290 "dictionary generator" -ME3 acedrg_database 12 "data source" -ME3 rdkit 2019.09.1 "Chemoinformatics tool" -ME3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ME3 servalcat 0.4.62 'optimization tool' +ME3 acedrg 311 'dictionary generator' +ME3 'acedrg_database' 12 'data source' +ME3 rdkit 2019.09.1 'Chemoinformatics tool' +ME3 servalcat 0.4.93 'optimization tool' +ME3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MF4.cif b/m/MF4.cif index 71c62bf931..325937c95a 100644 --- a/m/MF4.cif +++ b/m/MF4.cif @@ -7,29 +7,30 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -MF4 MF4 TETRAFLUOROMAGNESATE(2-) NON-POLYMER 1 0 . +MF4 MF4 TETRAFLUOROMAGNESATE(2-) NON-POLYMER 4 0 . data_comp_MF4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MF4 MG MG MG -2 77.599 54.148 -10.713 -MF4 F1 F F -1 78.002 53.026 -12.256 -MF4 F2 F F -1 77.316 56.063 -10.947 -MF4 F3 F F -1 79.504 54.462 -10.444 -MF4 F4 F F -1 77.479 53.354 -8.935 +MF4 MG MG MG MG -2.00 77.699 54.145 -10.649 +MF4 F1 F1 F F -1.00 78.465 53.392 -12.276 +MF4 F2 F2 F F -1.00 77.161 56.018 -10.600 +MF4 F3 F3 F F -1.00 79.483 54.641 -10.039 +MF4 F4 F4 F F -1.00 77.471 53.024 -9.070 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist @@ -39,21 +40,16 @@ MF4 MG F2 SING 1.95 0.05 1.95 0.05 MF4 MG F3 SING 1.95 0.05 1.95 0.05 MF4 MG F4 SING 1.95 0.05 1.95 0.05 -loop_ -_acedrg_chem_comp_description_generator.comp_id -_acedrg_chem_comp_description_generator.program_name -_acedrg_chem_comp_description_generator.program_version -_acedrg_chem_comp_description_generator.descriptor -MF4 acedrg 300 "dictionary generator" -MF4 acedrg_database 12 "data source" - loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MF4 servalcat 0.4.88 'optimization tool' -MF4 metalCoord 0.1.47 'metal coordination analysis' +MF4 acedrg 311 'dictionary generator' +MF4 'acedrg_database' 12 'data source' +MF4 rdkit 2019.09.1 'Chemoinformatics tool' +MF4 metalCoord 0.1.63 'metal coordination analysis' +MF4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -62,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MF4 F1 MG F2 120.001 5.0 -MF4 F1 MG F3 90.0 5.0 -MF4 F1 MG F4 120.001 5.0 -MF4 F2 MG F3 90.0 5.0 -MF4 F2 MG F4 119.999 5.0 -MF4 F3 MG F4 90.0 5.0 +MF4 F1 MG F2 120.0 5.0 +MF4 F1 MG F3 90.0 5.0 +MF4 F1 MG F4 120.0 5.0 +MF4 F2 MG F3 90.0 5.0 +MF4 F2 MG F4 120.0 5.0 +MF4 F3 MG F4 90.0 5.0 diff --git a/m/MGF.cif b/m/MGF.cif index 94475c877a..82891604a2 100644 --- a/m/MGF.cif +++ b/m/MGF.cif @@ -13,16 +13,17 @@ data_comp_MGF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MGF F1 F F -1.00 23.301 0.962 5.128 -MGF MG MG MG -1.00 24.133 0.329 6.774 -MGF F2 F F -1.00 25.445 -1.112 6.712 -MGF F3 F F -1.00 23.685 1.166 8.478 +MGF F1 F1 F F -1.00 23.301 0.962 5.128 +MGF MG MG MG MG -1.00 24.133 0.329 6.774 +MGF F2 F2 F F -1.00 25.445 -1.112 6.712 +MGF F3 F3 F F -1.00 23.685 1.166 8.478 loop_ _chem_comp_bond.comp_id @@ -42,11 +43,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MGF acedrg 302 'dictionary generator' +MGF acedrg 311 'dictionary generator' MGF 'acedrg_database' 12 'data source' MGF rdkit 2019.09.1 'Chemoinformatics tool' -MGF servalcat 0.4.92 'optimization tool' -MGF metalCoord 0.1.51 'metal coordination analysis' +MGF metalCoord 0.1.63 'metal coordination analysis' +MGF servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,6 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MGF F1 MG F2 119.999 5.0 -MGF F1 MG F3 120.001 5.0 -MGF F2 MG F3 120.001 5.0 +MGF F1 MG F2 120.0 5.0 +MGF F1 MG F3 120.0 5.0 +MGF F2 MG F3 120.0 5.0 diff --git a/m/MH0.cif b/m/MH0.cif index 6248aac6de..d62b7554e8 100644 --- a/m/MH0.cif +++ b/m/MH0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MH0 MH0 Mesoheme NON-POLYMER 76 42 . data_comp_MH0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MH0 FE FE FE FE 0.00 -72.736 21.663 -9.674 -MH0 CHA CHA C C1 0 -72.126 24.249 -7.610 -MH0 CHB CHB C C1 0 -69.513 21.584 -10.644 -MH0 CHC CHC C C1 0 -73.248 18.551 -10.852 -MH0 CHD CHD C C1 0 -76.050 22.228 -9.519 -MH0 C1A C1A C CR5 0 -70.991 23.758 -8.280 -MH0 C2A C2A C CR5 0 -69.681 24.181 -8.169 -MH0 C3A C3A C CR5 0 -68.937 23.426 -9.035 -MH0 C4A C4A C CR5 0 -69.799 22.572 -9.683 -MH0 CMA CMA C CH3 0 -67.446 23.536 -9.226 -MH0 CAA CAA C CH2 0 -69.169 25.258 -7.247 -MH0 CBA CBA C CH2 0 -68.777 24.752 -5.861 -MH0 CGA CGA C C 0 -68.559 25.848 -4.822 -MH0 O1A O1A O O 0 -67.391 26.246 -4.627 -MH0 O2A O2A O OC -1 -69.559 26.291 -4.219 -MH0 C1B C1B C CR5 0 -70.252 20.434 -10.984 -MH0 C2B C2B C CR5 0 -69.839 19.322 -11.680 -MH0 C3B C3B C CR5 0 -70.898 18.455 -11.730 -MH0 C4B C4B C CR5 0 -71.943 19.044 -11.043 -MH0 CMB CMB C CH3 0 -68.477 19.087 -12.284 -MH0 CAB CAB C CH2 0 -70.926 17.106 -12.403 -MH0 CBB CBB C CH3 0 -71.439 17.175 -13.835 -MH0 C1C C1C C CR5 0 -74.431 19.255 -10.555 -MH0 C2C C2C C CR5 0 -75.738 18.838 -10.656 -MH0 C3C C3C C CR5 0 -76.532 19.888 -10.281 -MH0 C4C C4C C CR5 0 -75.698 20.947 -9.979 -MH0 CMC CMC C CH3 0 -76.231 17.482 -11.096 -MH0 CAC CAC C CH2 0 -78.039 19.905 -10.227 -MH0 CBC CBC C CH3 0 -78.670 20.373 -11.532 -MH0 C1D C1D C CR5 0 -75.272 23.155 -8.801 -MH0 C2D C2D C CR5 0 -75.683 24.253 -8.083 -MH0 C3D C3D C CR5 0 -74.563 24.829 -7.545 -MH0 C4D C4D C CR5 0 -73.484 24.048 -7.909 -MH0 CMD CMD C CH3 0 -77.094 24.761 -7.931 -MH0 CAD CAD C CH2 0 -74.510 26.066 -6.686 -MH0 CBD CBD C CH2 0 -74.620 25.787 -5.190 -MH0 CGD CGD C C 0 -74.421 27.010 -4.299 -MH0 O1D O1D O OC -1 -73.288 27.199 -3.808 -MH0 O2D O2D O O 0 -75.401 27.761 -4.107 -MH0 NA NA N NRD5 0 -71.053 22.773 -9.208 -MH0 NB NB N NRD5 0 -71.542 20.258 -10.600 -MH0 NC NC N NRD5 0 -74.414 20.545 -10.134 -MH0 ND ND N NRD5 0 -73.925 23.034 -8.689 -MH0 H1 H1 H H 0 -71.953 24.875 -6.922 -MH0 H2 H2 H H 0 -68.658 21.648 -11.043 -MH0 H3 H3 H H 0 -73.361 17.632 -11.046 -MH0 H4 H4 H H 0 -76.963 22.453 -9.622 -MH0 H5 H5 H H 0 -67.191 24.469 -9.305 -MH0 H6 H6 H H 0 -67.174 23.070 -10.032 -MH0 H7 H7 H H 0 -66.992 23.143 -8.463 -MH0 H8 H8 H H 0 -69.859 25.950 -7.142 -MH0 H9 H9 H H 0 -68.393 25.703 -7.651 -MH0 H10 H10 H H 0 -67.949 24.225 -5.939 -MH0 H11 H11 H H 0 -69.482 24.147 -5.534 -MH0 H13 H13 H H 0 -68.039 19.935 -12.458 -MH0 H14 H14 H H 0 -68.563 18.607 -13.122 -MH0 H15 H15 H H 0 -67.935 18.566 -11.669 -MH0 H16 H16 H H 0 -70.022 16.716 -12.406 -MH0 H17 H17 H H 0 -71.503 16.497 -11.888 -MH0 H18 H18 H H 0 -71.436 16.282 -14.226 -MH0 H19 H19 H H 0 -70.863 17.761 -14.360 -MH0 H20 H20 H H 0 -72.348 17.527 -13.839 -MH0 H21 H21 H H 0 -76.930 17.175 -10.497 -MH0 H22 H22 H H 0 -75.505 16.839 -11.081 -MH0 H23 H23 H H 0 -76.586 17.543 -11.997 -MH0 H24 H24 H H 0 -78.376 19.004 -10.014 -MH0 H25 H25 H H 0 -78.331 20.504 -9.502 -MH0 H26 H26 H H 0 -79.641 20.369 -11.445 -MH0 H27 H27 H H 0 -78.408 19.774 -12.255 -MH0 H28 H28 H H 0 -78.367 21.277 -11.735 -MH0 H29 H29 H H 0 -77.233 25.088 -7.029 -MH0 H30 H30 H H 0 -77.726 24.045 -8.102 -MH0 H31 H31 H H 0 -77.249 25.482 -8.562 -MH0 H32 H32 H H 0 -75.229 26.683 -6.946 -MH0 H33 H33 H H 0 -73.666 26.541 -6.853 -MH0 H34 H34 H H 0 -73.950 25.109 -4.944 -MH0 H35 H35 H H 0 -75.509 25.406 -5.004 +MH0 FE FE FE FE 0.00 -72.783 21.687 -9.720 +MH0 CHA CHA C C1 0 -72.124 24.382 -7.733 +MH0 CHB CHB C C1 0 -69.436 21.235 -10.214 +MH0 CHC CHC C C1 0 -73.441 18.939 -11.625 +MH0 CHD CHD C C1 0 -76.125 22.083 -9.138 +MH0 C1A C1A C CR5 0 -70.985 23.763 -8.277 +MH0 C2A C2A C CR5 0 -69.666 24.148 -8.127 +MH0 C3A C3A C CR5 0 -68.905 23.257 -8.830 +MH0 C4A C4A C CR5 0 -69.757 22.338 -9.400 +MH0 CMA CMA C CH3 0 -67.401 23.303 -8.925 +MH0 CAA CAA C CH2 0 -69.158 25.323 -7.330 +MH0 CBA CBA C CH2 0 -68.891 25.014 -5.860 +MH0 CGA CGA C C 0 -68.396 26.204 -5.042 +MH0 O1A O1A O O 0 -67.177 26.475 -5.082 +MH0 O2A O2A O OC -1 -69.234 26.845 -4.373 +MH0 C1B C1B C CR5 0 -70.256 20.287 -10.855 +MH0 C2B C2B C CR5 0 -69.866 19.234 -11.651 +MH0 C3B C3B C CR5 0 -71.001 18.579 -12.046 +MH0 C4B C4B C CR5 0 -72.075 19.247 -11.487 +MH0 CMB CMB C CH3 0 -68.456 18.851 -12.023 +MH0 CAB CAB C CH2 0 -71.069 17.359 -12.932 +MH0 CBB CBB C CH3 0 -71.249 17.710 -14.403 +MH0 C1C C1C C CR5 0 -74.586 19.548 -11.078 +MH0 C2C C2C C CR5 0 -75.903 19.174 -11.219 +MH0 C3C C3C C CR5 0 -76.663 20.065 -10.514 +MH0 C4C C4C C CR5 0 -75.796 20.983 -9.949 +MH0 CMC CMC C CH3 0 -76.450 18.007 -12.001 +MH0 CAC CAC C CH2 0 -78.166 20.054 -10.385 +MH0 CBC CBC C CH3 0 -78.853 20.925 -11.429 +MH0 C1D C1D C CR5 0 -75.309 23.033 -8.496 +MH0 C2D C2D C CR5 0 -75.696 24.078 -7.689 +MH0 C3D C3D C CR5 0 -74.562 24.736 -7.298 +MH0 C4D C4D C CR5 0 -73.489 24.072 -7.863 +MH0 CMD CMD C CH3 0 -77.103 24.462 -7.306 +MH0 CAD CAD C CH2 0 -74.494 25.949 -6.405 +MH0 CBD CBD C CH2 0 -74.337 25.623 -4.922 +MH0 CGD CGD C C 0 -73.958 26.815 -4.047 +MH0 O1D O1D O OC -1 -72.752 26.975 -3.766 +MH0 O2D O2D O O 0 -74.873 27.570 -3.657 +MH0 NA NA N NRD5 1 -71.035 22.658 -9.065 +MH0 NB NB N NRD5 1 -71.611 20.293 -10.759 +MH0 NC NC N NRD5 1 -74.525 20.658 -10.296 +MH0 ND ND N NRD5 1 -73.954 23.030 -8.597 +MH0 H1 H1 H H 0 -71.939 25.123 -7.175 +MH0 H2 H2 H H 0 -68.509 21.098 -10.339 +MH0 H3 H3 H H 0 -73.618 18.208 -12.197 +MH0 H4 H4 H H 0 -77.054 22.215 -9.019 +MH0 H5 H5 H H 0 -67.116 24.195 -9.184 +MH0 H6 H6 H H 0 -67.083 22.670 -9.586 +MH0 H7 H7 H H 0 -67.015 23.083 -8.061 +MH0 H8 H8 H H 0 -69.810 26.056 -7.382 +MH0 H9 H9 H H 0 -68.332 25.668 -7.734 +MH0 H10 H10 H H 0 -68.221 24.295 -5.804 +MH0 H11 H11 H H 0 -69.722 24.677 -5.451 +MH0 H13 H13 H H 0 -67.876 19.627 -11.980 +MH0 H14 H14 H H 0 -68.434 18.501 -12.928 +MH0 H15 H15 H H 0 -68.131 18.173 -11.409 +MH0 H16 H16 H H 0 -70.248 16.826 -12.829 +MH0 H17 H17 H H 0 -71.822 16.792 -12.646 +MH0 H18 H18 H H 0 -71.287 16.891 -14.931 +MH0 H19 H19 H H 0 -70.497 18.254 -14.703 +MH0 H20 H20 H H 0 -72.077 18.210 -14.520 +MH0 H21 H21 H H 0 -77.060 17.496 -11.444 +MH0 H22 H22 H H 0 -75.731 17.426 -12.291 +MH0 H23 H23 H H 0 -76.929 18.335 -12.780 +MH0 H24 H24 H H 0 -78.502 19.132 -10.467 +MH0 H25 H25 H H 0 -78.418 20.375 -9.489 +MH0 H26 H26 H H 0 -79.819 20.884 -11.304 +MH0 H27 H27 H H 0 -78.629 20.603 -12.322 +MH0 H28 H28 H H 0 -78.553 21.848 -11.333 +MH0 H29 H29 H H 0 -77.128 24.749 -6.379 +MH0 H30 H30 H H 0 -77.697 23.703 -7.409 +MH0 H31 H31 H H 0 -77.408 25.187 -7.874 +MH0 H32 H32 H H 0 -75.301 26.496 -6.523 +MH0 H33 H33 H H 0 -73.740 26.515 -6.681 +MH0 H34 H34 H H 0 -73.646 24.929 -4.821 +MH0 H35 H35 H H 0 -75.185 25.248 -4.589 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MH0 NB FE SING n 2.04 0.09 2.04 0.09 -MH0 NC FE SING n 2.04 0.09 2.04 0.09 -MH0 FE NA SING n 2.04 0.09 2.04 0.09 -MH0 FE ND SING n 2.04 0.09 2.04 0.09 +MH0 NB FE SINGLE n 2.04 0.09 2.04 0.09 +MH0 NC FE SINGLE n 2.04 0.09 2.04 0.09 +MH0 FE NA SINGLE n 2.04 0.09 2.04 0.09 +MH0 FE ND SINGLE n 2.04 0.09 2.04 0.09 MH0 CAB CBB SINGLE n 1.522 0.0170 1.522 0.0170 MH0 C3B CAB SINGLE n 1.502 0.0103 1.502 0.0103 MH0 C2B CMB SINGLE n 1.501 0.0106 1.501 0.0106 @@ -282,154 +281,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MH0 C1A CHA C4D 124.237 3.00 -MH0 C1A CHA H1 117.882 3.00 -MH0 C4D CHA H1 117.882 3.00 -MH0 C1B CHB C4A 124.237 3.00 -MH0 C1B CHB H2 117.882 3.00 -MH0 C4A CHB H2 117.882 3.00 -MH0 C4B CHC C1C 124.237 3.00 -MH0 C4B CHC H3 117.882 3.00 -MH0 C1C CHC H3 117.882 3.00 -MH0 C4C CHD C1D 124.237 3.00 -MH0 C4C CHD H4 117.882 3.00 -MH0 C1D CHD H4 117.882 3.00 -MH0 NA C1A C2A 108.743 1.50 -MH0 NA C1A CHA 122.751 3.00 -MH0 C2A C1A CHA 128.506 3.00 -MH0 C3A C2A C1A 108.632 3.00 -MH0 C3A C2A CAA 125.990 1.50 -MH0 C1A C2A CAA 125.377 3.00 -MH0 C4A C3A CMA 126.624 1.50 -MH0 C4A C3A C2A 108.632 3.00 -MH0 CMA C3A C2A 124.744 3.00 -MH0 CHB C4A NA 122.751 3.00 -MH0 CHB C4A C3A 128.506 3.00 -MH0 NA C4A C3A 108.743 1.50 -MH0 C3A CMA H5 109.572 1.50 -MH0 C3A CMA H6 109.572 1.50 -MH0 C3A CMA H7 109.572 1.50 -MH0 H5 CMA H6 109.322 1.87 -MH0 H5 CMA H7 109.322 1.87 -MH0 H6 CMA H7 109.322 1.87 -MH0 C2A CAA CBA 113.932 3.00 -MH0 C2A CAA H8 109.001 1.50 -MH0 C2A CAA H9 109.001 1.50 -MH0 CBA CAA H8 108.631 1.50 -MH0 CBA CAA H9 108.631 1.50 -MH0 H8 CAA H9 107.419 2.31 -MH0 CAA CBA CGA 114.716 3.00 -MH0 CAA CBA H10 108.790 1.50 -MH0 CAA CBA H11 108.790 1.50 -MH0 CGA CBA H10 108.586 1.50 -MH0 CGA CBA H11 108.586 1.50 -MH0 H10 CBA H11 107.505 1.50 -MH0 CBA CGA O1A 117.968 3.00 -MH0 CBA CGA O2A 117.968 3.00 -MH0 O1A CGA O2A 124.063 1.82 -MH0 C2B C1B NB 108.743 1.50 -MH0 C2B C1B CHB 128.506 3.00 -MH0 NB C1B CHB 122.751 3.00 -MH0 CMB C2B C3B 124.744 3.00 -MH0 CMB C2B C1B 126.624 1.50 -MH0 C3B C2B C1B 108.632 3.00 -MH0 CAB C3B C2B 125.891 1.50 -MH0 CAB C3B C4B 125.476 3.00 -MH0 C2B C3B C4B 108.632 3.00 -MH0 C3B C4B CHC 128.506 3.00 -MH0 C3B C4B NB 108.743 1.50 -MH0 CHC C4B NB 122.751 3.00 -MH0 C2B CMB H13 109.572 1.50 -MH0 C2B CMB H14 109.572 1.50 -MH0 C2B CMB H15 109.572 1.50 -MH0 H13 CMB H14 109.322 1.87 -MH0 H13 CMB H15 109.322 1.87 -MH0 H14 CMB H15 109.322 1.87 -MH0 CBB CAB C3B 112.705 1.50 -MH0 CBB CAB H16 108.996 1.50 -MH0 CBB CAB H17 108.996 1.50 -MH0 C3B CAB H16 109.068 1.50 -MH0 C3B CAB H17 109.068 1.50 -MH0 H16 CAB H17 107.849 1.50 -MH0 CAB CBB H18 109.532 1.50 -MH0 CAB CBB H19 109.532 1.50 -MH0 CAB CBB H20 109.532 1.50 -MH0 H18 CBB H19 109.323 2.47 -MH0 H18 CBB H20 109.323 2.47 -MH0 H19 CBB H20 109.323 2.47 -MH0 CHC C1C C2C 128.506 3.00 -MH0 CHC C1C NC 122.751 3.00 -MH0 C2C C1C NC 108.743 1.50 -MH0 CMC C2C C1C 126.624 1.50 -MH0 CMC C2C C3C 124.744 3.00 -MH0 C1C C2C C3C 108.632 3.00 -MH0 C2C C3C C4C 108.632 3.00 -MH0 C2C C3C CAC 125.891 1.50 -MH0 C4C C3C CAC 125.476 3.00 -MH0 NC C4C C3C 108.743 1.50 -MH0 NC C4C CHD 122.751 3.00 -MH0 C3C C4C CHD 128.506 3.00 -MH0 C2C CMC H21 109.572 1.50 -MH0 C2C CMC H22 109.572 1.50 -MH0 C2C CMC H23 109.572 1.50 -MH0 H21 CMC H22 109.322 1.87 -MH0 H21 CMC H23 109.322 1.87 -MH0 H22 CMC H23 109.322 1.87 -MH0 CBC CAC C3C 112.705 1.50 -MH0 CBC CAC H24 108.996 1.50 -MH0 CBC CAC H25 108.996 1.50 -MH0 C3C CAC H24 109.068 1.50 -MH0 C3C CAC H25 109.068 1.50 -MH0 H24 CAC H25 107.849 1.50 -MH0 CAC CBC H26 109.532 1.50 -MH0 CAC CBC H27 109.532 1.50 -MH0 CAC CBC H28 109.532 1.50 -MH0 H26 CBC H27 109.323 2.47 -MH0 H26 CBC H28 109.323 2.47 -MH0 H27 CBC H28 109.323 2.47 -MH0 CHD C1D ND 122.751 3.00 -MH0 CHD C1D C2D 128.506 3.00 -MH0 ND C1D C2D 108.743 1.50 -MH0 C1D C2D CMD 126.624 1.50 -MH0 C1D C2D C3D 108.632 3.00 -MH0 CMD C2D C3D 124.744 3.00 -MH0 C4D C3D C2D 108.632 3.00 -MH0 C4D C3D CAD 125.377 3.00 -MH0 C2D C3D CAD 125.990 1.50 -MH0 ND C4D CHA 122.751 3.00 -MH0 ND C4D C3D 108.743 1.50 -MH0 CHA C4D C3D 128.506 3.00 -MH0 C2D CMD H29 109.572 1.50 -MH0 C2D CMD H30 109.572 1.50 -MH0 C2D CMD H31 109.572 1.50 -MH0 H29 CMD H30 109.322 1.87 -MH0 H29 CMD H31 109.322 1.87 -MH0 H30 CMD H31 109.322 1.87 -MH0 C3D CAD CBD 113.932 3.00 -MH0 C3D CAD H32 109.001 1.50 -MH0 C3D CAD H33 109.001 1.50 -MH0 CBD CAD H32 108.631 1.50 -MH0 CBD CAD H33 108.631 1.50 -MH0 H32 CAD H33 107.419 2.31 -MH0 CAD CBD CGD 114.716 3.00 -MH0 CAD CBD H34 108.790 1.50 -MH0 CAD CBD H35 108.790 1.50 -MH0 CGD CBD H34 108.586 1.50 -MH0 CGD CBD H35 108.586 1.50 -MH0 H34 CBD H35 107.505 1.50 -MH0 CBD CGD O2D 117.968 3.00 -MH0 CBD CGD O1D 117.968 3.00 -MH0 O2D CGD O1D 124.063 1.82 -MH0 C4A NA C1A 105.249 3.00 -MH0 C4B NB C1B 105.249 3.00 -MH0 C1C NC C4C 105.249 3.00 -MH0 C1D ND C4D 105.249 3.00 -MH0 NC FE ND 90.0 5.0 -MH0 NC FE NB 90.0 5.0 -MH0 NC FE NA 180.0 5.0 -MH0 ND FE NB 180.0 5.0 -MH0 ND FE NA 90.0 5.0 -MH0 NB FE NA 90.0 5.0 +MH0 FE NB C4B 127.3755 5.0 +MH0 FE NB C1B 127.3755 5.0 +MH0 FE NC C1C 127.3755 5.0 +MH0 FE NC C4C 127.3755 5.0 +MH0 FE NA C4A 127.3755 5.0 +MH0 FE NA C1A 127.3755 5.0 +MH0 FE ND C1D 127.3755 5.0 +MH0 FE ND C4D 127.3755 5.0 +MH0 C1A CHA C4D 124.237 3.00 +MH0 C1A CHA H1 117.882 3.00 +MH0 C4D CHA H1 117.882 3.00 +MH0 C1B CHB C4A 124.237 3.00 +MH0 C1B CHB H2 117.882 3.00 +MH0 C4A CHB H2 117.882 3.00 +MH0 C4B CHC C1C 124.237 3.00 +MH0 C4B CHC H3 117.882 3.00 +MH0 C1C CHC H3 117.882 3.00 +MH0 C4C CHD C1D 124.237 3.00 +MH0 C4C CHD H4 117.882 3.00 +MH0 C1D CHD H4 117.882 3.00 +MH0 NA C1A C2A 108.743 1.50 +MH0 NA C1A CHA 122.751 3.00 +MH0 C2A C1A CHA 128.506 3.00 +MH0 C3A C2A C1A 108.632 3.00 +MH0 C3A C2A CAA 125.990 1.50 +MH0 C1A C2A CAA 125.377 3.00 +MH0 C4A C3A CMA 126.624 1.50 +MH0 C4A C3A C2A 108.632 3.00 +MH0 CMA C3A C2A 124.744 3.00 +MH0 CHB C4A NA 122.751 3.00 +MH0 CHB C4A C3A 128.506 3.00 +MH0 NA C4A C3A 108.743 1.50 +MH0 C3A CMA H5 109.572 1.50 +MH0 C3A CMA H6 109.572 1.50 +MH0 C3A CMA H7 109.572 1.50 +MH0 H5 CMA H6 109.322 1.87 +MH0 H5 CMA H7 109.322 1.87 +MH0 H6 CMA H7 109.322 1.87 +MH0 C2A CAA CBA 113.932 3.00 +MH0 C2A CAA H8 109.001 1.50 +MH0 C2A CAA H9 109.001 1.50 +MH0 CBA CAA H8 108.631 1.50 +MH0 CBA CAA H9 108.631 1.50 +MH0 H8 CAA H9 107.419 2.31 +MH0 CAA CBA CGA 114.716 3.00 +MH0 CAA CBA H10 108.790 1.50 +MH0 CAA CBA H11 108.790 1.50 +MH0 CGA CBA H10 108.586 1.50 +MH0 CGA CBA H11 108.586 1.50 +MH0 H10 CBA H11 107.505 1.50 +MH0 CBA CGA O1A 117.968 3.00 +MH0 CBA CGA O2A 117.968 3.00 +MH0 O1A CGA O2A 124.063 1.82 +MH0 C2B C1B NB 108.743 1.50 +MH0 C2B C1B CHB 128.506 3.00 +MH0 NB C1B CHB 122.751 3.00 +MH0 CMB C2B C3B 124.744 3.00 +MH0 CMB C2B C1B 126.624 1.50 +MH0 C3B C2B C1B 108.632 3.00 +MH0 CAB C3B C2B 125.891 1.50 +MH0 CAB C3B C4B 125.476 3.00 +MH0 C2B C3B C4B 108.632 3.00 +MH0 C3B C4B CHC 128.506 3.00 +MH0 C3B C4B NB 108.743 1.50 +MH0 CHC C4B NB 122.751 3.00 +MH0 C2B CMB H13 109.572 1.50 +MH0 C2B CMB H14 109.572 1.50 +MH0 C2B CMB H15 109.572 1.50 +MH0 H13 CMB H14 109.322 1.87 +MH0 H13 CMB H15 109.322 1.87 +MH0 H14 CMB H15 109.322 1.87 +MH0 CBB CAB C3B 112.705 1.50 +MH0 CBB CAB H16 108.996 1.50 +MH0 CBB CAB H17 108.996 1.50 +MH0 C3B CAB H16 109.068 1.50 +MH0 C3B CAB H17 109.068 1.50 +MH0 H16 CAB H17 107.849 1.50 +MH0 CAB CBB H18 109.532 1.50 +MH0 CAB CBB H19 109.532 1.50 +MH0 CAB CBB H20 109.532 1.50 +MH0 H18 CBB H19 109.323 2.47 +MH0 H18 CBB H20 109.323 2.47 +MH0 H19 CBB H20 109.323 2.47 +MH0 CHC C1C C2C 128.506 3.00 +MH0 CHC C1C NC 122.751 3.00 +MH0 C2C C1C NC 108.743 1.50 +MH0 CMC C2C C1C 126.624 1.50 +MH0 CMC C2C C3C 124.744 3.00 +MH0 C1C C2C C3C 108.632 3.00 +MH0 C2C C3C C4C 108.632 3.00 +MH0 C2C C3C CAC 125.891 1.50 +MH0 C4C C3C CAC 125.476 3.00 +MH0 NC C4C C3C 108.743 1.50 +MH0 NC C4C CHD 122.751 3.00 +MH0 C3C C4C CHD 128.506 3.00 +MH0 C2C CMC H21 109.572 1.50 +MH0 C2C CMC H22 109.572 1.50 +MH0 C2C CMC H23 109.572 1.50 +MH0 H21 CMC H22 109.322 1.87 +MH0 H21 CMC H23 109.322 1.87 +MH0 H22 CMC H23 109.322 1.87 +MH0 CBC CAC C3C 112.705 1.50 +MH0 CBC CAC H24 108.996 1.50 +MH0 CBC CAC H25 108.996 1.50 +MH0 C3C CAC H24 109.068 1.50 +MH0 C3C CAC H25 109.068 1.50 +MH0 H24 CAC H25 107.849 1.50 +MH0 CAC CBC H26 109.532 1.50 +MH0 CAC CBC H27 109.532 1.50 +MH0 CAC CBC H28 109.532 1.50 +MH0 H26 CBC H27 109.323 2.47 +MH0 H26 CBC H28 109.323 2.47 +MH0 H27 CBC H28 109.323 2.47 +MH0 CHD C1D ND 122.751 3.00 +MH0 CHD C1D C2D 128.506 3.00 +MH0 ND C1D C2D 108.743 1.50 +MH0 C1D C2D CMD 126.624 1.50 +MH0 C1D C2D C3D 108.632 3.00 +MH0 CMD C2D C3D 124.744 3.00 +MH0 C4D C3D C2D 108.632 3.00 +MH0 C4D C3D CAD 125.377 3.00 +MH0 C2D C3D CAD 125.990 1.50 +MH0 ND C4D CHA 122.751 3.00 +MH0 ND C4D C3D 108.743 1.50 +MH0 CHA C4D C3D 128.506 3.00 +MH0 C2D CMD H29 109.572 1.50 +MH0 C2D CMD H30 109.572 1.50 +MH0 C2D CMD H31 109.572 1.50 +MH0 H29 CMD H30 109.322 1.87 +MH0 H29 CMD H31 109.322 1.87 +MH0 H30 CMD H31 109.322 1.87 +MH0 C3D CAD CBD 113.932 3.00 +MH0 C3D CAD H32 109.001 1.50 +MH0 C3D CAD H33 109.001 1.50 +MH0 CBD CAD H32 108.631 1.50 +MH0 CBD CAD H33 108.631 1.50 +MH0 H32 CAD H33 107.419 2.31 +MH0 CAD CBD CGD 114.716 3.00 +MH0 CAD CBD H34 108.790 1.50 +MH0 CAD CBD H35 108.790 1.50 +MH0 CGD CBD H34 108.586 1.50 +MH0 CGD CBD H35 108.586 1.50 +MH0 H34 CBD H35 107.505 1.50 +MH0 CBD CGD O2D 117.968 3.00 +MH0 CBD CGD O1D 117.968 3.00 +MH0 O2D CGD O1D 124.063 1.82 +MH0 C4A NA C1A 105.249 3.00 +MH0 C4B NB C1B 105.249 3.00 +MH0 C1C NC C4C 105.249 3.00 +MH0 C1D ND C4D 105.249 3.00 +MH0 NC FE ND 89.77 6.92 +MH0 NC FE NB 89.77 6.92 +MH0 NC FE NA 172.48 12.51 +MH0 ND FE NB 172.48 12.51 +MH0 ND FE NA 89.77 6.92 +MH0 NB FE NA 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -441,74 +448,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MH0 sp2_sp2_93 C3D C4D CHA C1A 180.000 5.0 2 -MH0 sp2_sp2_96 ND C4D CHA H1 180.000 5.0 2 -MH0 sp2_sp2_89 C2A C1A CHA C4D 180.000 5.0 2 -MH0 sp2_sp2_92 NA C1A CHA H1 180.000 5.0 2 -MH0 sp2_sp3_50 O1A CGA CBA CAA 120.000 20.0 6 -MH0 const_13 NB C1B C2B C3B 0.000 0.0 1 -MH0 const_16 CHB C1B C2B CMB 0.000 0.0 1 -MH0 const_61 C2B C1B NB C4B 0.000 0.0 1 -MH0 const_17 C1B C2B C3B C4B 0.000 0.0 1 -MH0 const_20 CMB C2B C3B CAB 0.000 0.0 1 -MH0 sp2_sp3_7 C3B C2B CMB H13 150.000 20.0 6 -MH0 const_21 C2B C3B C4B NB 0.000 0.0 1 -MH0 const_24 CAB C3B C4B CHC 0.000 0.0 1 -MH0 sp2_sp3_2 C2B C3B CAB CBB -90.000 20.0 6 -MH0 const_25 C3B C4B NB C1B 0.000 0.0 1 -MH0 sp3_sp3_1 C3B CAB CBB H18 180.000 10.0 3 -MH0 sp2_sp2_63 C2B C1B CHB C4A 180.000 5.0 2 -MH0 sp2_sp2_66 NB C1B CHB H2 180.000 5.0 2 -MH0 sp2_sp2_69 C3A C4A CHB C1B 180.000 5.0 2 -MH0 sp2_sp2_72 NA C4A CHB H2 180.000 5.0 2 -MH0 const_27 NC C1C C2C C3C 0.000 0.0 1 -MH0 const_30 CHC C1C C2C CMC 0.000 0.0 1 -MH0 const_67 C2C C1C NC C4C 0.000 0.0 1 -MH0 const_31 C1C C2C C3C C4C 0.000 0.0 1 -MH0 const_34 CMC C2C C3C CAC 0.000 0.0 1 -MH0 sp2_sp3_13 C1C C2C CMC H21 150.000 20.0 6 -MH0 const_35 C2C C3C C4C NC 0.000 0.0 1 -MH0 const_38 CAC C3C C4C CHD 0.000 0.0 1 -MH0 sp2_sp3_20 C2C C3C CAC CBC -90.000 20.0 6 -MH0 const_39 C3C C4C NC C1C 0.000 0.0 1 -MH0 sp3_sp3_10 C3C CAC CBC H26 180.000 10.0 3 -MH0 const_81 ND C1D C2D C3D 0.000 0.0 1 -MH0 const_84 CHD C1D C2D CMD 0.000 0.0 1 -MH0 const_41 C2D C1D ND C4D 0.000 0.0 1 -MH0 const_49 C1D C2D C3D C4D 0.000 0.0 1 -MH0 const_52 CMD C2D C3D CAD 0.000 0.0 1 -MH0 sp2_sp3_37 C1D C2D CMD H29 150.000 20.0 6 -MH0 sp2_sp2_53 C3B C4B CHC C1C 180.000 5.0 2 -MH0 sp2_sp2_56 NB C4B CHC H3 180.000 5.0 2 -MH0 sp2_sp2_57 C2C C1C CHC C4B 180.000 5.0 2 -MH0 sp2_sp2_60 NC C1C CHC H3 180.000 5.0 2 -MH0 const_45 C2D C3D C4D ND 0.000 0.0 1 -MH0 const_48 CAD C3D C4D CHA 0.000 0.0 1 -MH0 sp2_sp3_44 C4D C3D CAD CBD -90.000 20.0 6 -MH0 const_43 C3D C4D ND C1D 0.000 0.0 1 -MH0 sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 -MH0 sp2_sp3_56 O2D CGD CBD CAD 120.000 20.0 6 -MH0 sp2_sp2_73 C3C C4C CHD C1D 180.000 5.0 2 -MH0 sp2_sp2_76 NC C4C CHD H4 180.000 5.0 2 -MH0 sp2_sp2_77 C2D C1D CHD C4C 180.000 5.0 2 -MH0 sp2_sp2_80 ND C1D CHD H4 180.000 5.0 2 -MH0 const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -MH0 const_85 NA C1A C2A C3A 0.000 0.0 1 -MH0 const_88 CHA C1A C2A CAA 0.000 0.0 1 -MH0 const_sp2_sp2_9 C1A C2A C3A C4A 0.000 0.0 1 -MH0 const_12 CAA C2A C3A CMA 0.000 0.0 1 -MH0 sp2_sp3_32 C3A C2A CAA CBA -90.000 20.0 6 -MH0 const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 -MH0 const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 -MH0 sp2_sp3_25 C4A C3A CMA H5 150.000 20.0 6 -MH0 const_sp2_sp2_3 C3A C4A NA C1A 0.000 0.0 1 -MH0 sp3_sp3_19 C2A CAA CBA CGA 180.000 10.0 3 +MH0 sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +MH0 sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +MH0 sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +MH0 const_0 CHB C1B C2B CMB 0.000 0.0 1 +MH0 const_1 CHB C1B NB C4B 180.000 0.0 1 +MH0 const_2 CMB C2B C3B CAB 0.000 0.0 1 +MH0 sp2_sp3_2 C3B C2B CMB H13 150.000 20.0 6 +MH0 const_3 CAB C3B C4B CHC 0.000 0.0 1 +MH0 sp2_sp3_3 C2B C3B CAB CBB -90.000 20.0 6 +MH0 const_4 CHC C4B NB C1B 180.000 0.0 1 +MH0 sp3_sp3_1 C3B CAB CBB H18 180.000 10.0 3 +MH0 sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +MH0 sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +MH0 const_5 CHC C1C C2C CMC 0.000 0.0 1 +MH0 const_6 CHC C1C NC C4C 180.000 0.0 1 +MH0 const_7 CMC C2C C3C CAC 0.000 0.0 1 +MH0 sp2_sp3_4 C1C C2C CMC H21 150.000 20.0 6 +MH0 const_8 CAC C3C C4C CHD 0.000 0.0 1 +MH0 sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +MH0 const_9 CHD C4C NC C1C 180.000 0.0 1 +MH0 sp3_sp3_2 C3C CAC CBC H26 180.000 10.0 3 +MH0 const_10 CHD C1D C2D CMD 0.000 0.0 1 +MH0 const_11 CHD C1D ND C4D 180.000 0.0 1 +MH0 const_12 CMD C2D C3D CAD 0.000 0.0 1 +MH0 sp2_sp3_6 C1D C2D CMD H29 150.000 20.0 6 +MH0 sp2_sp2_5 C3B C4B CHC C1C 180.000 5.0 2 +MH0 sp2_sp2_6 C2C C1C CHC C4B 180.000 5.0 2 +MH0 const_13 CAD C3D C4D CHA 0.000 0.0 1 +MH0 sp2_sp3_7 C4D C3D CAD CBD -90.000 20.0 6 +MH0 const_14 CHA C4D ND C1D 180.000 0.0 1 +MH0 sp3_sp3_3 C3D CAD CBD CGD 180.000 10.0 3 +MH0 sp2_sp3_8 O2D CGD CBD CAD 120.000 20.0 6 +MH0 sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +MH0 sp2_sp2_8 ND C1D CHD C4C 0.000 5.0 2 +MH0 const_15 CHA C1A NA C4A 180.000 0.0 1 +MH0 const_16 CHA C1A C2A CAA 0.000 0.0 1 +MH0 const_17 CAA C2A C3A CMA 0.000 0.0 1 +MH0 sp2_sp3_9 C3A C2A CAA CBA -90.000 20.0 6 +MH0 const_18 CMA C3A C4A CHB 0.000 0.0 1 +MH0 sp2_sp3_10 C4A C3A CMA H5 150.000 20.0 6 +MH0 const_19 CHB C4A NA C1A 180.000 0.0 1 +MH0 sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MH0 plan-11 FE 0.060 +MH0 plan-11 NB 0.060 +MH0 plan-11 C4B 0.060 +MH0 plan-11 C1B 0.060 +MH0 plan-12 FE 0.060 +MH0 plan-12 NC 0.060 +MH0 plan-12 C1C 0.060 +MH0 plan-12 C4C 0.060 +MH0 plan-13 FE 0.060 +MH0 plan-13 NA 0.060 +MH0 plan-13 C4A 0.060 +MH0 plan-13 C1A 0.060 +MH0 plan-14 FE 0.060 +MH0 plan-14 ND 0.060 +MH0 plan-14 C1D 0.060 +MH0 plan-14 C4D 0.060 MH0 plan-1 C1B 0.020 MH0 plan-1 C2B 0.020 MH0 plan-1 C3B 0.020 @@ -601,14 +604,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MH0 acedrg 290 "dictionary generator" -MH0 acedrg_database 12 "data source" -MH0 rdkit 2019.09.1 "Chemoinformatics tool" -MH0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MH0 servalcat 0.4.62 'optimization tool' +MH0 acedrg 311 'dictionary generator' +MH0 'acedrg_database' 12 'data source' +MH0 rdkit 2019.09.1 'Chemoinformatics tool' +MH0 servalcat 0.4.93 'optimization tool' +MH0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MH2.cif b/m/MH2.cif index 2c5ee26c72..21d3bbc95c 100644 --- a/m/MH2.cif +++ b/m/MH2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MH2 MH2 "MANGANESE ION, 1 HYDROXYL COORDINATED" NON-POLYMER 2 1 . data_comp_MH2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,9 +20,9 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MH2 MN MN MN MN 1.00 6.154 9.416 15.772 -MH2 O1 O1 O O -1 6.704 8.636 13.901 -MH2 H2 H2 H H 0 5.992 8.446 13.447 +MH2 MN MN MN MN 1.00 -0.449 0.428 0.000 +MH2 O1 O1 O O -1 1.386 -0.487 -0.000 +MH2 H2 H2 H H 0 1.280 -1.346 -0.000 loop_ _chem_comp_tree.comp_id @@ -52,7 +51,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MH2 MN O1 SING n 2.1 0.09 2.1 0.09 +MH2 MN O1 SINGLE n 2.05 0.2 2.05 0.2 MH2 O1 H2 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ @@ -69,14 +68,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MH2 acedrg 289 "dictionary generator" -MH2 acedrg_database 12 "data source" -MH2 rdkit 2019.09.1 "Chemoinformatics tool" -MH2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MH2 servalcat 0.4.62 'optimization tool' +MH2 acedrg 311 'dictionary generator' +MH2 'acedrg_database' 12 'data source' +MH2 rdkit 2019.09.1 'Chemoinformatics tool' +MH2 servalcat 0.4.93 'optimization tool' +MH2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MHX.cif b/m/MHX.cif index 689444d08c..4679dc2b6c 100644 --- a/m/MHX.cif +++ b/m/MHX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MHX MHX "Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CO form)" NON-POLYMER 22 17 . data_comp_MHX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,30 +20,30 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MHX FE1 FE1 FE FE 7.00 -31.417 6.054 40.490 -MHX FE2 FE2 FE FE 9.00 -32.344 4.186 41.524 -MHX N1 N1 N N31 0 -30.928 3.037 38.481 -MHX C4 C4 C C -1 -30.067 7.065 41.147 -MHX C5 C5 C C -2 -32.283 6.043 42.084 -MHX C6 C6 C C -1 -34.104 4.193 41.900 -MHX C7 C7 C C -2 -31.760 3.734 43.165 -MHX S1 S1 S S1 -1 -30.117 4.153 40.802 -MHX S2 S2 S S1 -1 -32.889 4.700 39.306 -MHX O3 O3 O O 0 -33.021 8.664 39.486 -MHX N4 N4 N NSP 0 -29.133 7.758 41.605 -MHX O5 O5 O O 0 -32.682 6.900 43.136 -MHX N6 N6 N NSP 0 -35.328 4.225 42.159 -MHX O7 O7 O O 0 -31.300 3.383 44.456 -MHX C3 C3 C C -2 -32.323 7.515 39.925 -MHX C2 C2 C CH2 0 -31.943 3.961 37.954 -MHX C1 C1 C CH2 0 -29.716 3.527 39.155 -MHX C C C C -2 -32.511 2.300 41.149 -MHX O O O O 0 -32.632 0.917 40.879 -MHX H1 H1 H H 0 -30.697 2.417 37.828 -MHX H9 H9 H H 0 -32.550 3.476 37.373 -MHX H10 H10 H H 0 -31.512 4.668 37.445 -MHX H11 H11 H H 0 -29.316 4.242 38.632 -MHX H12 H12 H H 0 -29.078 2.800 39.240 +MHX FE1 FE1 FE FE 7.00 -31.232 6.136 40.251 +MHX FE2 FE2 FE FE 9.00 -32.299 3.943 41.499 +MHX N1 N1 N N31 0 -31.114 3.039 38.334 +MHX C4 C4 C C -1 -29.936 7.089 40.990 +MHX C5 C5 C C -2 -31.990 5.806 41.869 +MHX C6 C6 C C -1 -34.022 4.032 42.026 +MHX C7 C7 C C -2 -31.610 3.466 43.092 +MHX S1 S1 S S1 -1 -30.164 4.195 40.582 +MHX S2 S2 S S1 -1 -32.836 4.825 39.401 +MHX O3 O3 O O 0 -32.756 8.646 39.662 +MHX N4 N4 N NSP 0 -29.021 7.761 41.512 +MHX O5 O5 O O 0 -32.677 6.558 42.548 +MHX N6 N6 N NSP 0 -35.216 4.094 42.391 +MHX O7 O7 O O 0 -31.143 3.143 44.172 +MHX C3 C3 C C -2 -32.135 7.623 39.902 +MHX C2 C2 C CH2 0 -32.146 4.011 37.941 +MHX C1 C1 C CH2 0 -29.853 3.470 38.955 +MHX C C C C -2 -32.531 2.083 41.034 +MHX O O O O 0 -32.677 0.908 40.740 +MHX H1 H1 H H 0 -30.938 2.463 37.627 +MHX H9 H9 H H 0 -32.859 3.552 37.469 +MHX H10 H10 H H 0 -31.757 4.683 37.357 +MHX H11 H11 H H 0 -29.420 4.132 38.390 +MHX H12 H12 H H 0 -29.264 2.705 39.057 loop_ _chem_comp_acedrg.comp_id @@ -83,27 +82,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MHX S2 FE1 SING n 2.33 0.02 2.33 0.02 -MHX S2 FE2 SING n 2.34 0.01 2.34 0.01 -MHX C3 FE1 SING n 1.81 0.02 1.81 0.02 -MHX FE1 S1 SING n 2.33 0.02 2.33 0.02 -MHX FE1 C4 SING n 1.81 0.02 1.81 0.02 -MHX FE1 C5 SING n 1.81 0.02 1.81 0.02 -MHX S1 FE2 SING n 2.34 0.01 2.34 0.01 -MHX C FE2 SING n 1.93 0.02 1.93 0.02 -MHX FE2 C5 SING n 1.93 0.02 1.93 0.02 -MHX FE2 C6 SING n 1.8 0.03 1.8 0.03 -MHX FE2 C7 SING n 1.8 0.03 1.8 0.03 +MHX S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +MHX S2 FE2 SINGLE n 2.34 0.01 2.34 0.01 +MHX C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +MHX FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +MHX FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +MHX FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +MHX S1 FE2 SINGLE n 2.34 0.01 2.34 0.01 +MHX C FE2 SINGLE n 1.93 0.02 1.93 0.02 +MHX FE2 C5 SINGLE n 1.93 0.02 1.93 0.02 +MHX FE2 C6 SINGLE n 1.8 0.03 1.8 0.03 +MHX FE2 C7 SINGLE n 1.8 0.03 1.8 0.03 MHX N1 C2 SINGLE n 1.464 0.0154 1.464 0.0154 MHX S2 C2 SINGLE n 1.804 0.0166 1.804 0.0166 MHX N1 C1 SINGLE n 1.464 0.0154 1.464 0.0154 MHX S1 C1 SINGLE n 1.804 0.0166 1.804 0.0166 -MHX O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 -MHX C O DOUBLE n 1.414 0.0200 1.414 0.0200 +MHX O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 +MHX C O DOUBLE n 1.220 0.0200 1.220 0.0200 MHX C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 -MHX C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +MHX C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 MHX C6 N6 TRIPLE n 1.250 0.0200 1.250 0.0200 -MHX C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +MHX C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 MHX N1 H1 SINGLE n 1.018 0.0520 0.927 0.0200 MHX C2 H9 SINGLE n 1.092 0.0100 0.971 0.0160 MHX C2 H10 SINGLE n 1.092 0.0100 0.971 0.0160 @@ -118,14 +117,17 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd MHX FE1 S2 C2 109.47 5.0 +MHX FE1 S2 FE2 109.47 5.0 MHX FE1 C3 O3 180.00 5.0 MHX FE1 S1 C1 109.47 5.0 +MHX FE1 S1 FE2 109.47 5.0 MHX FE1 C4 N4 180.00 5.0 -MHX FE1 C5 O5 180.00 5.0 +MHX FE1 C5 FE2 120.00 5.0 +MHX FE1 C5 O5 120.00 5.0 MHX FE2 S2 C2 109.47 5.0 MHX FE2 S1 C1 109.47 5.0 MHX FE2 C O 180.00 5.0 -MHX FE2 C5 O5 180.00 5.0 +MHX FE2 C5 O5 120.00 5.0 MHX FE2 C6 N6 180.00 5.0 MHX FE2 C7 O7 180.00 5.0 MHX C2 N1 C1 116.965 3.00 @@ -143,31 +145,31 @@ MHX N1 C1 H12 109.540 1.50 MHX S1 C1 H11 109.084 1.50 MHX S1 C1 H12 109.084 1.50 MHX H11 C1 H12 109.363 2.15 -MHX S2 FE1 C4 170.939 5.127 -MHX S2 FE1 C5 91.957 4.378 -MHX S2 FE1 C3 91.957 4.378 -MHX S2 FE1 S1 83.095 7.866 -MHX C4 FE1 C5 92.711 2.214 -MHX C4 FE1 C3 92.711 2.214 -MHX C4 FE1 S1 91.957 4.378 -MHX C5 FE1 C3 92.711 2.214 -MHX C5 FE1 S1 91.957 4.378 -MHX C3 FE1 S1 170.939 5.127 -MHX C6 FE2 C7 97.191 1.309 -MHX C6 FE2 S1 171.974 2.557 -MHX C6 FE2 S2 90.271 2.866 -MHX C6 FE2 C 88.868 2.09 -MHX C6 FE2 C5 88.868 2.09 -MHX C7 FE2 S1 90.271 2.866 -MHX C7 FE2 S2 171.974 2.557 -MHX C7 FE2 C 88.868 2.09 -MHX C7 FE2 C5 88.868 2.09 -MHX S1 FE2 S2 82.249 4.703 -MHX S1 FE2 C 91.318 3.029 -MHX S1 FE2 C5 91.318 3.029 -MHX S2 FE2 C 91.318 3.029 -MHX S2 FE2 C5 91.318 3.029 -MHX C FE2 C5 176.332 2.982 +MHX S2 FE1 C3 90.0 5.0 +MHX S2 FE1 S1 90.0 5.0 +MHX S2 FE1 C4 180.0 5.0 +MHX S2 FE1 C5 90.0 5.0 +MHX C3 FE1 S1 180.0 5.0 +MHX C3 FE1 C4 90.0 5.0 +MHX C3 FE1 C5 90.0 5.0 +MHX S1 FE1 C4 90.0 5.0 +MHX S1 FE1 C5 90.0 5.0 +MHX C4 FE1 C5 90.0 5.0 +MHX S2 FE2 S1 82.25 4.7 +MHX S2 FE2 C 91.32 3.03 +MHX S2 FE2 C5 91.32 3.03 +MHX S2 FE2 C6 90.27 2.87 +MHX S2 FE2 C7 171.97 2.56 +MHX S1 FE2 C 91.32 3.03 +MHX S1 FE2 C5 91.32 3.03 +MHX S1 FE2 C6 171.97 2.56 +MHX S1 FE2 C7 90.27 2.87 +MHX C FE2 C5 176.33 2.98 +MHX C FE2 C6 88.87 2.09 +MHX C FE2 C7 88.87 2.09 +MHX C5 FE2 C6 88.87 2.09 +MHX C5 FE2 C7 88.87 2.09 +MHX C6 FE2 C7 97.19 1.31 loop_ _chem_comp_tor.comp_id @@ -179,8 +181,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MHX sp3_sp3_2 S2 C2 N1 C1 -60.000 10.0 3 -MHX sp3_sp3_7 S1 C1 N1 C2 180.000 10.0 3 +MHX sp3_sp3_1 S2 C2 N1 C1 -60.000 10.0 3 +MHX sp3_sp3_2 S1 C1 N1 C2 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -197,14 +199,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MHX acedrg 289 "dictionary generator" -MHX acedrg_database 12 "data source" -MHX rdkit 2019.09.1 "Chemoinformatics tool" -MHX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MHX servalcat 0.4.62 'optimization tool' +MHX acedrg 311 'dictionary generator' +MHX 'acedrg_database' 12 'data source' +MHX rdkit 2019.09.1 'Chemoinformatics tool' +MHX servalcat 0.4.93 'optimization tool' +MHX metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MI9.cif b/m/MI9.cif index ef358d9f8c..17be797ff3 100644 --- a/m/MI9.cif +++ b/m/MI9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MI9 MI9 "Oxomolybdenum Mesoporphyrin IX" NON-POLYMER 77 43 . data_comp_MI9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,84 +20,84 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MI9 MO MO MO MO 4.00 -0.632 -1.009 13.295 -MI9 O36 O36 O O 0 -8.607 -4.395 13.685 -MI9 C34 C34 C C 0 -7.402 -4.603 13.940 -MI9 O35 O35 O OC -1 -6.988 -5.557 14.632 -MI9 C33 C33 C CH2 0 -6.372 -3.632 13.371 -MI9 C32 C32 C CH2 0 -5.980 -2.499 14.315 -MI9 C27 C27 C CR5 0 -4.810 -1.678 13.834 -MI9 C28 C28 C CR5 0 -3.475 -1.947 14.073 -MI9 N24 N24 N NRD5 0 -2.731 -0.997 13.463 -MI9 C29 C29 C C1 0 -2.916 -3.033 14.775 -MI9 C30 C30 C CR5 0 -1.607 -3.555 14.747 -MI9 C08 C08 C CR5 0 -1.161 -4.766 15.242 -MI9 C09 C09 C CH2 0 -1.996 -5.792 15.965 -MI9 C10 C10 C CH2 0 -2.083 -5.577 17.473 -MI9 C11 C11 C C 0 -3.183 -6.377 18.165 -MI9 O13 O13 O OC -1 -4.280 -5.814 18.365 -MI9 O12 O12 O O 0 -2.930 -7.554 18.497 -MI9 C06 C06 C CR5 0 0.180 -4.847 14.972 -MI9 C07 C07 C CH3 0 1.081 -5.998 15.341 -MI9 N31 N31 N NRD5 -1 -0.564 -2.919 14.165 -MI9 C05 C05 C CR5 0 0.533 -3.704 14.292 -MI9 C04 C04 C C1 0 1.803 -3.326 13.807 -MI9 C25 C25 C CR5 0 -4.867 -0.535 13.082 -MI9 C26 C26 C CH3 0 -6.127 0.137 12.598 -MI9 C23 C23 C CR5 0 -3.574 -0.122 12.861 -MI9 C22 C22 C C1 0 -3.116 1.014 12.161 -MI9 C21 C21 C CR5 0 -1.822 1.564 12.060 -MI9 C20 C20 C CR5 0 -1.468 2.844 11.679 -MI9 C38 C38 C CH2 0 -2.416 3.933 11.241 -MI9 C39 C39 C CH3 0 -2.711 3.890 9.747 -MI9 C18 C18 C CR5 0 -0.103 2.929 11.752 -MI9 C19 C19 C CH3 0 0.715 4.148 11.406 -MI9 N37 N37 N NRD5 -1 -0.697 0.888 12.390 -MI9 C17 C17 C CR5 0 0.363 1.712 12.196 -MI9 C16 C16 C C1 0 1.694 1.297 12.419 -MI9 C15 C15 C CR5 0 2.222 0.024 12.719 -MI9 N14 N14 N NRD5 0 1.467 -1.009 13.161 -MI9 C03 C03 C CR5 0 2.278 -2.084 13.329 -MI9 C40 C40 C CR5 0 3.527 -0.412 12.587 -MI9 C41 C41 C CH2 0 4.695 0.409 12.099 -MI9 C42 C42 C CH3 0 4.835 0.385 10.582 -MI9 C02 C02 C CR5 0 3.559 -1.725 12.976 -MI9 C01 C01 C CH3 0 4.789 -2.597 12.995 -MI9 O O O O -2 -0.511 -0.242 14.930 -MI9 H2 H2 H H 0 -6.733 -3.242 12.542 -MI9 H3 H3 H H 0 -5.562 -4.139 13.132 -MI9 H4 H4 H H 0 -5.769 -2.883 15.194 -MI9 H5 H5 H H 0 -6.760 -1.918 14.451 -MI9 H6 H6 H H 0 -3.533 -3.539 15.284 -MI9 H7 H7 H H 0 -1.638 -6.691 15.795 -MI9 H8 H8 H H 0 -2.907 -5.788 15.596 -MI9 H9 H9 H H 0 -2.235 -4.619 17.647 -MI9 H10 H10 H H 0 -1.218 -5.817 17.878 -MI9 H12 H12 H H 0 0.839 -6.343 16.215 -MI9 H13 H13 H H 0 2.004 -5.703 15.370 -MI9 H14 H14 H H 0 0.991 -6.705 14.681 -MI9 H15 H15 H H 0 2.457 -4.008 13.851 -MI9 H16 H16 H H 0 -6.791 -0.531 12.362 -MI9 H17 H17 H H 0 -5.938 0.676 11.814 -MI9 H18 H18 H H 0 -6.482 0.706 13.301 -MI9 H19 H19 H H 0 -3.793 1.531 11.750 -MI9 H20 H20 H H 0 -3.263 3.842 11.734 -MI9 H21 H21 H H 0 -2.040 4.814 11.468 -MI9 H22 H22 H H 0 -3.327 4.609 9.516 -MI9 H23 H23 H H 0 -3.113 3.032 9.519 -MI9 H24 H24 H H 0 -1.881 4.001 9.248 -MI9 H25 H25 H H 0 1.615 4.060 11.756 -MI9 H26 H26 H H 0 0.309 4.939 11.795 -MI9 H27 H27 H H 0 0.755 4.249 10.441 -MI9 H28 H28 H H 0 2.346 1.967 12.277 -MI9 H29 H29 H H 0 4.581 1.342 12.392 -MI9 H30 H30 H H 0 5.529 0.077 12.502 -MI9 H31 H31 H H 0 5.598 0.930 10.316 -MI9 H32 H32 H H 0 4.024 0.741 10.174 -MI9 H33 H33 H H 0 4.972 -0.532 10.282 -MI9 H34 H34 H H 0 4.624 -3.402 13.509 -MI9 H35 H35 H H 0 5.528 -2.117 13.403 -MI9 H36 H36 H H 0 5.028 -2.841 12.086 +MI9 MO MO MO MO 4.00 -0.622 -1.030 13.266 +MI9 O36 O36 O O 0 -8.899 -3.544 13.339 +MI9 C34 C34 C C 0 -7.868 -4.076 13.801 +MI9 O35 O35 O OC -1 -7.873 -5.081 14.544 +MI9 C33 C33 C CH2 0 -6.520 -3.462 13.436 +MI9 C32 C32 C CH2 0 -5.971 -2.479 14.466 +MI9 C27 C27 C CR5 0 -4.806 -1.661 13.970 +MI9 C28 C28 C CR5 0 -3.473 -2.026 14.018 +MI9 N24 N24 N NRD5 1 -2.733 -1.032 13.472 +MI9 C29 C29 C C1 0 -2.921 -3.216 14.535 +MI9 C30 C30 C CR5 0 -1.585 -3.660 14.617 +MI9 C08 C08 C CR5 0 -1.118 -4.853 15.137 +MI9 C09 C09 C CH2 0 -1.959 -5.948 15.744 +MI9 C10 C10 C CH2 0 -2.236 -5.764 17.233 +MI9 C11 C11 C C 0 -3.028 -6.899 17.875 +MI9 O13 O13 O OC -1 -4.262 -6.753 18.003 +MI9 O12 O12 O O 0 -2.403 -7.917 18.241 +MI9 C06 C06 C CR5 0 0.245 -4.846 15.012 +MI9 C07 C07 C CH3 0 1.172 -5.952 15.449 +MI9 N31 N31 N NRD5 -1 -0.527 -2.940 14.172 +MI9 C05 C05 C CR5 0 0.597 -3.660 14.408 +MI9 C04 C04 C C1 0 1.889 -3.207 14.066 +MI9 C25 C25 C CR5 0 -4.869 -0.429 13.376 +MI9 C26 C26 C CH3 0 -6.129 0.357 13.118 +MI9 C23 C23 C CR5 0 -3.580 -0.048 13.079 +MI9 C22 C22 C C1 0 -3.140 1.146 12.468 +MI9 C21 C21 C CR5 0 -1.847 1.601 12.135 +MI9 C20 C20 C CR5 0 -1.497 2.802 11.545 +MI9 C38 C38 C CH2 0 -2.443 3.896 11.118 +MI9 C39 C39 C CH3 0 -2.986 3.688 9.711 +MI9 C18 C18 C CR5 0 -0.134 2.806 11.409 +MI9 C19 C19 C CH3 0 0.675 3.927 10.807 +MI9 N37 N37 N NRD5 -1 -0.718 0.886 12.361 +MI9 C17 C17 C CR5 0 0.337 1.617 11.920 +MI9 C16 C16 C C1 0 1.670 1.159 12.001 +MI9 C15 C15 C CR5 0 2.224 -0.028 12.527 +MI9 N14 N14 N NRD5 1 1.484 -1.027 13.064 +MI9 C03 C03 C CR5 0 2.333 -2.010 13.460 +MI9 C40 C40 C CR5 0 3.558 -0.386 12.587 +MI9 C41 C41 C CH2 0 4.725 0.434 12.093 +MI9 C42 C42 C CH3 0 5.024 0.200 10.618 +MI9 C02 C02 C CR5 0 3.622 -1.623 13.171 +MI9 C01 C01 C CH3 0 4.888 -2.399 13.431 +MI9 O O O O -1 -0.465 -0.252 14.893 +MI9 H2 H2 H H 0 -6.611 -2.997 12.572 +MI9 H3 H3 H H 0 -5.868 -4.189 13.313 +MI9 H4 H4 H H 0 -5.699 -2.982 15.265 +MI9 H5 H5 H H 0 -6.698 -1.884 14.752 +MI9 H6 H6 H H 0 -3.556 -3.820 14.889 +MI9 H7 H7 H H 0 -1.521 -6.817 15.610 +MI9 H8 H8 H H 0 -2.818 -6.000 15.270 +MI9 H9 H9 H H 0 -2.733 -4.924 17.361 +MI9 H10 H10 H H 0 -1.377 -5.675 17.706 +MI9 H12 H12 H H 0 0.834 -6.370 16.257 +MI9 H13 H13 H H 0 2.054 -5.595 15.633 +MI9 H14 H14 H H 0 1.236 -6.618 14.745 +MI9 H15 H15 H H 0 2.580 -3.821 14.264 +MI9 H16 H16 H H 0 -6.856 -0.244 12.889 +MI9 H17 H17 H H 0 -5.994 0.972 12.380 +MI9 H18 H18 H H 0 -6.367 0.860 13.914 +MI9 H19 H19 H H 0 -3.833 1.747 12.241 +MI9 H20 H20 H H 0 -3.200 3.935 11.747 +MI9 H21 H21 H H 0 -1.988 4.768 11.159 +MI9 H22 H22 H H 0 -3.592 4.417 9.483 +MI9 H23 H23 H H 0 -3.468 2.841 9.669 +MI9 H24 H24 H H 0 -2.247 3.671 9.075 +MI9 H25 H25 H H 0 1.615 3.813 11.012 +MI9 H26 H26 H H 0 0.381 4.778 11.170 +MI9 H27 H27 H H 0 0.556 3.931 9.843 +MI9 H28 H28 H H 0 2.308 1.745 11.622 +MI9 H29 H29 H H 0 4.530 1.390 12.228 +MI9 H30 H30 H H 0 5.529 0.225 12.619 +MI9 H31 H31 H H 0 5.781 0.751 10.347 +MI9 H32 H32 H H 0 4.243 0.437 10.085 +MI9 H33 H33 H H 0 5.240 -0.740 10.475 +MI9 H34 H34 H H 0 4.722 -3.114 14.065 +MI9 H35 H35 H H 0 5.566 -1.812 13.803 +MI9 H36 H36 H H 0 5.214 -2.779 12.599 loop_ _chem_comp_acedrg.comp_id @@ -192,11 +191,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MI9 N37 MO SING n 2.28 0.11 2.28 0.11 -MI9 N14 MO SING n 2.28 0.11 2.28 0.11 -MI9 N24 MO SING n 2.28 0.11 2.28 0.11 -MI9 MO N31 SING n 2.28 0.11 2.28 0.11 -MI9 MO O DOUB n 1.81 0.18 1.81 0.18 +MI9 N37 MO SINGLE n 2.28 0.11 2.28 0.11 +MI9 N14 MO SINGLE n 2.28 0.11 2.28 0.11 +MI9 N24 MO SINGLE n 2.28 0.11 2.28 0.11 +MI9 MO N31 SINGLE n 2.28 0.11 2.28 0.11 +MI9 MO O SINGLE n 1.81 0.18 1.81 0.18 MI9 C38 C39 SINGLE n 1.522 0.0170 1.522 0.0170 MI9 C18 C19 SINGLE n 1.501 0.0106 1.501 0.0106 MI9 C41 C42 SINGLE n 1.522 0.0170 1.522 0.0170 @@ -285,158 +284,166 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MI9 O36 C34 C33 117.968 3.00 -MI9 O36 C34 O35 124.063 1.82 -MI9 C33 C34 O35 117.968 3.00 -MI9 C34 C33 C32 114.716 3.00 -MI9 C34 C33 H2 108.586 1.50 -MI9 C34 C33 H3 108.586 1.50 -MI9 C32 C33 H2 108.790 1.50 -MI9 C32 C33 H3 108.790 1.50 -MI9 H2 C33 H3 107.505 1.50 -MI9 C33 C32 C27 113.932 3.00 -MI9 C33 C32 H4 108.631 1.50 -MI9 C33 C32 H5 108.631 1.50 -MI9 C27 C32 H4 109.001 1.50 -MI9 C27 C32 H5 109.001 1.50 -MI9 H4 C32 H5 107.419 2.31 -MI9 C25 C27 C28 108.632 3.00 -MI9 C25 C27 C32 125.990 1.50 -MI9 C28 C27 C32 125.377 3.00 -MI9 N24 C28 C27 108.743 1.50 -MI9 N24 C28 C29 122.751 3.00 -MI9 C27 C28 C29 128.506 3.00 -MI9 C23 N24 C28 105.249 3.00 -MI9 C28 C29 C30 124.237 3.00 -MI9 C28 C29 H6 117.882 3.00 -MI9 C30 C29 H6 117.882 3.00 -MI9 N31 C30 C29 122.751 3.00 -MI9 N31 C30 C08 108.743 1.50 -MI9 C29 C30 C08 128.506 3.00 -MI9 C30 C08 C06 108.632 3.00 -MI9 C30 C08 C09 125.377 3.00 -MI9 C06 C08 C09 125.990 1.50 -MI9 C08 C09 C10 113.932 3.00 -MI9 C08 C09 H7 109.001 1.50 -MI9 C08 C09 H8 109.001 1.50 -MI9 C10 C09 H7 108.631 1.50 -MI9 C10 C09 H8 108.631 1.50 -MI9 H7 C09 H8 107.419 2.31 -MI9 C09 C10 C11 114.716 3.00 -MI9 C09 C10 H9 108.790 1.50 -MI9 C09 C10 H10 108.790 1.50 -MI9 C11 C10 H9 108.586 1.50 -MI9 C11 C10 H10 108.586 1.50 -MI9 H9 C10 H10 107.505 1.50 -MI9 C10 C11 O12 117.968 3.00 -MI9 C10 C11 O13 117.968 3.00 -MI9 O12 C11 O13 124.063 1.82 -MI9 C05 C06 C08 108.632 3.00 -MI9 C05 C06 C07 126.624 1.50 -MI9 C08 C06 C07 124.744 3.00 -MI9 C06 C07 H12 109.572 1.50 -MI9 C06 C07 H13 109.572 1.50 -MI9 C06 C07 H14 109.572 1.50 -MI9 H12 C07 H13 109.322 1.87 -MI9 H12 C07 H14 109.322 1.87 -MI9 H13 C07 H14 109.322 1.87 -MI9 C05 N31 C30 105.249 3.00 -MI9 C04 C05 N31 122.751 3.00 -MI9 C04 C05 C06 128.506 3.00 -MI9 N31 C05 C06 108.743 1.50 -MI9 C03 C04 C05 124.237 3.00 -MI9 C03 C04 H15 117.882 3.00 -MI9 C05 C04 H15 117.882 3.00 -MI9 C23 C25 C26 126.624 1.50 -MI9 C23 C25 C27 108.632 3.00 -MI9 C26 C25 C27 124.744 3.00 -MI9 C25 C26 H16 109.572 1.50 -MI9 C25 C26 H17 109.572 1.50 -MI9 C25 C26 H18 109.572 1.50 -MI9 H16 C26 H17 109.322 1.87 -MI9 H16 C26 H18 109.322 1.87 -MI9 H17 C26 H18 109.322 1.87 -MI9 C22 C23 C25 128.506 3.00 -MI9 C22 C23 N24 122.751 3.00 -MI9 C25 C23 N24 108.743 1.50 -MI9 C21 C22 C23 124.237 3.00 -MI9 C21 C22 H19 117.882 3.00 -MI9 C23 C22 H19 117.882 3.00 -MI9 C20 C21 N37 108.743 1.50 -MI9 C20 C21 C22 128.506 3.00 -MI9 N37 C21 C22 122.751 3.00 -MI9 C38 C20 C18 125.891 1.50 -MI9 C38 C20 C21 125.476 3.00 -MI9 C18 C20 C21 108.632 3.00 -MI9 C39 C38 C20 112.705 1.50 -MI9 C39 C38 H20 108.996 1.50 -MI9 C39 C38 H21 108.996 1.50 -MI9 C20 C38 H20 109.068 1.50 -MI9 C20 C38 H21 109.068 1.50 -MI9 H20 C38 H21 107.849 1.50 -MI9 C38 C39 H22 109.532 1.50 -MI9 C38 C39 H23 109.532 1.50 -MI9 C38 C39 H24 109.532 1.50 -MI9 H22 C39 H23 109.323 2.47 -MI9 H22 C39 H24 109.323 2.47 -MI9 H23 C39 H24 109.323 2.47 -MI9 C19 C18 C20 124.744 3.00 -MI9 C19 C18 C17 126.624 1.50 -MI9 C20 C18 C17 108.632 3.00 -MI9 C18 C19 H25 109.572 1.50 -MI9 C18 C19 H26 109.572 1.50 -MI9 C18 C19 H27 109.572 1.50 -MI9 H25 C19 H26 109.322 1.87 -MI9 H25 C19 H27 109.322 1.87 -MI9 H26 C19 H27 109.322 1.87 -MI9 C17 N37 C21 105.249 3.00 -MI9 C18 C17 C16 128.506 3.00 -MI9 C18 C17 N37 108.743 1.50 -MI9 C16 C17 N37 122.751 3.00 -MI9 C17 C16 C15 124.237 3.00 -MI9 C17 C16 H28 117.882 3.00 -MI9 C15 C16 H28 117.882 3.00 -MI9 C16 C15 C40 128.506 3.00 -MI9 C16 C15 N14 122.751 3.00 -MI9 C40 C15 N14 108.743 1.50 -MI9 C15 N14 C03 105.249 3.00 -MI9 N14 C03 C02 108.743 1.50 -MI9 N14 C03 C04 122.751 3.00 -MI9 C02 C03 C04 128.506 3.00 -MI9 C41 C40 C15 125.476 3.00 -MI9 C41 C40 C02 125.891 1.50 -MI9 C15 C40 C02 108.632 3.00 -MI9 C42 C41 C40 112.705 1.50 -MI9 C42 C41 H29 108.996 1.50 -MI9 C42 C41 H30 108.996 1.50 -MI9 C40 C41 H29 109.068 1.50 -MI9 C40 C41 H30 109.068 1.50 -MI9 H29 C41 H30 107.849 1.50 -MI9 C41 C42 H31 109.532 1.50 -MI9 C41 C42 H32 109.532 1.50 -MI9 C41 C42 H33 109.532 1.50 -MI9 H31 C42 H32 109.323 2.47 -MI9 H31 C42 H33 109.323 2.47 -MI9 H32 C42 H33 109.323 2.47 -MI9 C40 C02 C01 124.744 3.00 -MI9 C40 C02 C03 108.632 3.00 -MI9 C01 C02 C03 126.624 1.50 -MI9 C02 C01 H34 109.572 1.50 -MI9 C02 C01 H35 109.572 1.50 -MI9 C02 C01 H36 109.572 1.50 -MI9 H34 C01 H35 109.322 1.87 -MI9 H34 C01 H36 109.322 1.87 -MI9 H35 C01 H36 109.322 1.87 -MI9 N37 MO N24 90.0 5.0 -MI9 N37 MO N31 180.0 5.0 -MI9 N37 MO O 90.0 5.0 -MI9 N37 MO N14 90.0 5.0 -MI9 N24 MO N31 90.0 5.0 -MI9 N24 MO O 90.0 5.0 -MI9 N24 MO N14 180.0 5.0 -MI9 N31 MO O 90.0 5.0 -MI9 N31 MO N14 90.0 5.0 -MI9 O MO N14 90.0 5.0 +MI9 MO N37 C17 127.3755 5.0 +MI9 MO N37 C21 127.3755 5.0 +MI9 MO N14 C15 127.3755 5.0 +MI9 MO N14 C03 127.3755 5.0 +MI9 MO N24 C23 127.3755 5.0 +MI9 MO N24 C28 127.3755 5.0 +MI9 MO N31 C05 127.3755 5.0 +MI9 MO N31 C30 127.3755 5.0 +MI9 O36 C34 C33 117.968 3.00 +MI9 O36 C34 O35 124.063 1.82 +MI9 C33 C34 O35 117.968 3.00 +MI9 C34 C33 C32 114.716 3.00 +MI9 C34 C33 H2 108.586 1.50 +MI9 C34 C33 H3 108.586 1.50 +MI9 C32 C33 H2 108.790 1.50 +MI9 C32 C33 H3 108.790 1.50 +MI9 H2 C33 H3 107.505 1.50 +MI9 C33 C32 C27 113.932 3.00 +MI9 C33 C32 H4 108.631 1.50 +MI9 C33 C32 H5 108.631 1.50 +MI9 C27 C32 H4 109.001 1.50 +MI9 C27 C32 H5 109.001 1.50 +MI9 H4 C32 H5 107.419 2.31 +MI9 C25 C27 C28 108.632 3.00 +MI9 C25 C27 C32 125.990 1.50 +MI9 C28 C27 C32 125.377 3.00 +MI9 N24 C28 C27 108.743 1.50 +MI9 N24 C28 C29 122.751 3.00 +MI9 C27 C28 C29 128.506 3.00 +MI9 C23 N24 C28 105.249 3.00 +MI9 C28 C29 C30 124.237 3.00 +MI9 C28 C29 H6 117.882 3.00 +MI9 C30 C29 H6 117.882 3.00 +MI9 N31 C30 C29 122.751 3.00 +MI9 N31 C30 C08 108.743 1.50 +MI9 C29 C30 C08 128.506 3.00 +MI9 C30 C08 C06 108.632 3.00 +MI9 C30 C08 C09 125.377 3.00 +MI9 C06 C08 C09 125.990 1.50 +MI9 C08 C09 C10 113.932 3.00 +MI9 C08 C09 H7 109.001 1.50 +MI9 C08 C09 H8 109.001 1.50 +MI9 C10 C09 H7 108.631 1.50 +MI9 C10 C09 H8 108.631 1.50 +MI9 H7 C09 H8 107.419 2.31 +MI9 C09 C10 C11 114.716 3.00 +MI9 C09 C10 H9 108.790 1.50 +MI9 C09 C10 H10 108.790 1.50 +MI9 C11 C10 H9 108.586 1.50 +MI9 C11 C10 H10 108.586 1.50 +MI9 H9 C10 H10 107.505 1.50 +MI9 C10 C11 O12 117.968 3.00 +MI9 C10 C11 O13 117.968 3.00 +MI9 O12 C11 O13 124.063 1.82 +MI9 C05 C06 C08 108.632 3.00 +MI9 C05 C06 C07 126.624 1.50 +MI9 C08 C06 C07 124.744 3.00 +MI9 C06 C07 H12 109.572 1.50 +MI9 C06 C07 H13 109.572 1.50 +MI9 C06 C07 H14 109.572 1.50 +MI9 H12 C07 H13 109.322 1.87 +MI9 H12 C07 H14 109.322 1.87 +MI9 H13 C07 H14 109.322 1.87 +MI9 C05 N31 C30 105.249 3.00 +MI9 C04 C05 N31 122.751 3.00 +MI9 C04 C05 C06 128.506 3.00 +MI9 N31 C05 C06 108.743 1.50 +MI9 C03 C04 C05 124.237 3.00 +MI9 C03 C04 H15 117.882 3.00 +MI9 C05 C04 H15 117.882 3.00 +MI9 C23 C25 C26 126.624 1.50 +MI9 C23 C25 C27 108.632 3.00 +MI9 C26 C25 C27 124.744 3.00 +MI9 C25 C26 H16 109.572 1.50 +MI9 C25 C26 H17 109.572 1.50 +MI9 C25 C26 H18 109.572 1.50 +MI9 H16 C26 H17 109.322 1.87 +MI9 H16 C26 H18 109.322 1.87 +MI9 H17 C26 H18 109.322 1.87 +MI9 C22 C23 C25 128.506 3.00 +MI9 C22 C23 N24 122.751 3.00 +MI9 C25 C23 N24 108.743 1.50 +MI9 C21 C22 C23 124.237 3.00 +MI9 C21 C22 H19 117.882 3.00 +MI9 C23 C22 H19 117.882 3.00 +MI9 C20 C21 N37 108.743 1.50 +MI9 C20 C21 C22 128.506 3.00 +MI9 N37 C21 C22 122.751 3.00 +MI9 C38 C20 C18 125.891 1.50 +MI9 C38 C20 C21 125.476 3.00 +MI9 C18 C20 C21 108.632 3.00 +MI9 C39 C38 C20 112.705 1.50 +MI9 C39 C38 H20 108.996 1.50 +MI9 C39 C38 H21 108.996 1.50 +MI9 C20 C38 H20 109.068 1.50 +MI9 C20 C38 H21 109.068 1.50 +MI9 H20 C38 H21 107.849 1.50 +MI9 C38 C39 H22 109.532 1.50 +MI9 C38 C39 H23 109.532 1.50 +MI9 C38 C39 H24 109.532 1.50 +MI9 H22 C39 H23 109.323 2.47 +MI9 H22 C39 H24 109.323 2.47 +MI9 H23 C39 H24 109.323 2.47 +MI9 C19 C18 C20 124.744 3.00 +MI9 C19 C18 C17 126.624 1.50 +MI9 C20 C18 C17 108.632 3.00 +MI9 C18 C19 H25 109.572 1.50 +MI9 C18 C19 H26 109.572 1.50 +MI9 C18 C19 H27 109.572 1.50 +MI9 H25 C19 H26 109.322 1.87 +MI9 H25 C19 H27 109.322 1.87 +MI9 H26 C19 H27 109.322 1.87 +MI9 C17 N37 C21 105.249 3.00 +MI9 C18 C17 C16 128.506 3.00 +MI9 C18 C17 N37 108.743 1.50 +MI9 C16 C17 N37 122.751 3.00 +MI9 C17 C16 C15 124.237 3.00 +MI9 C17 C16 H28 117.882 3.00 +MI9 C15 C16 H28 117.882 3.00 +MI9 C16 C15 C40 128.506 3.00 +MI9 C16 C15 N14 122.751 3.00 +MI9 C40 C15 N14 108.743 1.50 +MI9 C15 N14 C03 105.249 3.00 +MI9 N14 C03 C02 108.743 1.50 +MI9 N14 C03 C04 122.751 3.00 +MI9 C02 C03 C04 128.506 3.00 +MI9 C41 C40 C15 125.476 3.00 +MI9 C41 C40 C02 125.891 1.50 +MI9 C15 C40 C02 108.632 3.00 +MI9 C42 C41 C40 112.705 1.50 +MI9 C42 C41 H29 108.996 1.50 +MI9 C42 C41 H30 108.996 1.50 +MI9 C40 C41 H29 109.068 1.50 +MI9 C40 C41 H30 109.068 1.50 +MI9 H29 C41 H30 107.849 1.50 +MI9 C41 C42 H31 109.532 1.50 +MI9 C41 C42 H32 109.532 1.50 +MI9 C41 C42 H33 109.532 1.50 +MI9 H31 C42 H32 109.323 2.47 +MI9 H31 C42 H33 109.323 2.47 +MI9 H32 C42 H33 109.323 2.47 +MI9 C40 C02 C01 124.744 3.00 +MI9 C40 C02 C03 108.632 3.00 +MI9 C01 C02 C03 126.624 1.50 +MI9 C02 C01 H34 109.572 1.50 +MI9 C02 C01 H35 109.572 1.50 +MI9 C02 C01 H36 109.572 1.50 +MI9 H34 C01 H35 109.322 1.87 +MI9 H34 C01 H36 109.322 1.87 +MI9 H35 C01 H36 109.322 1.87 +MI9 N31 MO N37 180.0 5.0 +MI9 N31 MO N14 90.0 5.0 +MI9 N31 MO O 90.0 5.0 +MI9 N31 MO N24 90.0 5.0 +MI9 N37 MO N14 90.0 5.0 +MI9 N37 MO O 90.0 5.0 +MI9 N37 MO N24 90.0 5.0 +MI9 N14 MO O 90.0 5.0 +MI9 N14 MO N24 180.0 5.0 +MI9 O MO N24 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -448,74 +455,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MI9 sp2_sp3_50 C30 C08 C09 C10 -90.000 20.0 6 -MI9 const_23 C05 C06 C08 C30 0.000 0.0 1 -MI9 const_26 C07 C06 C08 C09 0.000 0.0 1 -MI9 sp3_sp3_28 C08 C09 C10 C11 180.000 10.0 3 -MI9 sp2_sp3_56 O12 C11 C10 C09 120.000 20.0 6 -MI9 sp2_sp3_43 C05 C06 C07 H12 150.000 20.0 6 -MI9 const_19 N31 C05 C06 C08 0.000 0.0 1 -MI9 const_22 C04 C05 C06 C07 0.000 0.0 1 -MI9 const_17 C06 C05 N31 C30 0.000 0.0 1 -MI9 sp2_sp2_85 C03 C04 C05 C06 180.000 5.0 2 -MI9 sp2_sp2_88 H15 C04 C05 N31 180.000 5.0 2 -MI9 sp2_sp3_26 O36 C34 C33 C32 120.000 20.0 6 -MI9 sp2_sp2_73 C02 C03 C04 C05 180.000 5.0 2 -MI9 sp2_sp2_76 N14 C03 C04 H15 180.000 5.0 2 -MI9 sp2_sp3_31 C23 C25 C26 H16 150.000 20.0 6 -MI9 const_45 N24 C23 C25 C27 0.000 0.0 1 -MI9 const_48 C22 C23 C25 C26 0.000 0.0 1 -MI9 sp2_sp2_69 C21 C22 C23 C25 180.000 5.0 2 -MI9 sp2_sp2_72 H19 C22 C23 N24 180.000 5.0 2 -MI9 sp2_sp2_63 C20 C21 C22 C23 180.000 5.0 2 -MI9 sp2_sp2_66 N37 C21 C22 H19 180.000 5.0 2 -MI9 const_27 C18 C20 C21 N37 0.000 0.0 1 -MI9 const_30 C38 C20 C21 C22 0.000 0.0 1 -MI9 const_61 C20 C21 N37 C17 0.000 0.0 1 -MI9 sp2_sp3_8 C18 C20 C38 C39 -90.000 20.0 6 -MI9 const_31 C17 C18 C20 C21 0.000 0.0 1 -MI9 const_34 C19 C18 C20 C38 0.000 0.0 1 -MI9 sp3_sp3_1 C20 C38 C39 H22 180.000 10.0 3 -MI9 sp2_sp3_1 C20 C18 C19 H25 150.000 20.0 6 -MI9 const_35 N37 C17 C18 C20 0.000 0.0 1 -MI9 const_38 C16 C17 C18 C19 0.000 0.0 1 -MI9 const_39 C18 C17 N37 C21 0.000 0.0 1 -MI9 sp2_sp2_53 C15 C16 C17 C18 180.000 5.0 2 -MI9 sp2_sp2_56 H28 C16 C17 N37 180.000 5.0 2 -MI9 sp2_sp2_57 C40 C15 C16 C17 180.000 5.0 2 -MI9 sp2_sp2_60 N14 C15 C16 H28 180.000 5.0 2 -MI9 const_67 C40 C15 N14 C03 0.000 0.0 1 -MI9 const_sp2_sp2_1 N14 C15 C40 C02 0.000 0.0 1 -MI9 const_sp2_sp2_4 C16 C15 C40 C41 0.000 0.0 1 -MI9 const_13 C02 C03 N14 C15 0.000 0.0 1 -MI9 const_sp2_sp2_9 C40 C02 C03 N14 0.000 0.0 1 -MI9 const_12 C01 C02 C03 C04 0.000 0.0 1 -MI9 sp2_sp3_14 C15 C40 C41 C42 -90.000 20.0 6 -MI9 const_sp2_sp2_5 C03 C02 C40 C15 0.000 0.0 1 -MI9 const_sp2_sp2_8 C01 C02 C40 C41 0.000 0.0 1 -MI9 sp3_sp3_10 C40 C41 C42 H31 180.000 10.0 3 -MI9 sp3_sp3_19 C27 C32 C33 C34 180.000 10.0 3 -MI9 sp2_sp3_19 C40 C02 C01 H34 150.000 20.0 6 -MI9 sp2_sp3_38 C25 C27 C32 C33 -90.000 20.0 6 -MI9 const_41 C23 C25 C27 C28 0.000 0.0 1 -MI9 const_44 C26 C25 C27 C32 0.000 0.0 1 -MI9 const_77 C25 C27 C28 N24 0.000 0.0 1 -MI9 const_80 C32 C27 C28 C29 0.000 0.0 1 -MI9 const_51 C27 C28 N24 C23 0.000 0.0 1 -MI9 sp2_sp2_81 C27 C28 C29 C30 180.000 5.0 2 -MI9 sp2_sp2_84 N24 C28 C29 H6 180.000 5.0 2 -MI9 const_49 C25 C23 N24 C28 0.000 0.0 1 -MI9 sp2_sp2_89 C28 C29 C30 C08 180.000 5.0 2 -MI9 sp2_sp2_92 H6 C29 C30 N31 180.000 5.0 2 -MI9 const_93 C06 C08 C30 N31 0.000 0.0 1 -MI9 const_96 C09 C08 C30 C29 0.000 0.0 1 -MI9 const_15 C08 C30 N31 C05 0.000 0.0 1 +MI9 sp2_sp3_1 C30 C08 C09 C10 -90.000 20.0 6 +MI9 const_0 C07 C06 C08 C09 0.000 0.0 1 +MI9 sp3_sp3_1 C08 C09 C10 C11 180.000 10.0 3 +MI9 sp2_sp3_2 O12 C11 C10 C09 120.000 20.0 6 +MI9 sp2_sp3_3 C05 C06 C07 H12 150.000 20.0 6 +MI9 const_1 C04 C05 C06 C07 0.000 0.0 1 +MI9 const_2 C04 C05 N31 C30 180.000 0.0 1 +MI9 sp2_sp2_1 C03 C04 C05 N31 0.000 5.0 2 +MI9 sp2_sp3_4 O36 C34 C33 C32 120.000 20.0 6 +MI9 sp2_sp2_2 N14 C03 C04 C05 0.000 5.0 2 +MI9 sp2_sp3_5 C23 C25 C26 H16 150.000 20.0 6 +MI9 const_3 C22 C23 C25 C26 0.000 0.0 1 +MI9 sp2_sp2_3 C21 C22 C23 C25 180.000 5.0 2 +MI9 sp2_sp2_4 C20 C21 C22 C23 180.000 5.0 2 +MI9 const_4 C38 C20 C21 C22 0.000 0.0 1 +MI9 const_5 C22 C21 N37 C17 180.000 0.0 1 +MI9 sp2_sp3_6 C18 C20 C38 C39 -90.000 20.0 6 +MI9 const_6 C19 C18 C20 C38 0.000 0.0 1 +MI9 sp3_sp3_2 C20 C38 C39 H22 180.000 10.0 3 +MI9 sp2_sp3_7 C20 C18 C19 H25 150.000 20.0 6 +MI9 const_7 C16 C17 C18 C19 0.000 0.0 1 +MI9 const_8 C16 C17 N37 C21 180.000 0.0 1 +MI9 sp2_sp2_5 C15 C16 C17 C18 180.000 5.0 2 +MI9 sp2_sp2_6 C40 C15 C16 C17 180.000 5.0 2 +MI9 const_9 C16 C15 N14 C03 180.000 0.0 1 +MI9 const_10 C16 C15 C40 C41 0.000 0.0 1 +MI9 const_11 C04 C03 N14 C15 180.000 0.0 1 +MI9 const_12 C01 C02 C03 C04 0.000 0.0 1 +MI9 sp2_sp3_8 C15 C40 C41 C42 -90.000 20.0 6 +MI9 const_13 C01 C02 C40 C41 0.000 0.0 1 +MI9 sp3_sp3_3 C40 C41 C42 H31 180.000 10.0 3 +MI9 sp3_sp3_4 C27 C32 C33 C34 180.000 10.0 3 +MI9 sp2_sp3_9 C40 C02 C01 H34 150.000 20.0 6 +MI9 sp2_sp3_10 C25 C27 C32 C33 -90.000 20.0 6 +MI9 const_14 C26 C25 C27 C32 0.000 0.0 1 +MI9 const_15 C32 C27 C28 C29 0.000 0.0 1 +MI9 const_16 C29 C28 N24 C23 180.000 0.0 1 +MI9 sp2_sp2_7 N24 C28 C29 C30 0.000 5.0 2 +MI9 const_17 C22 C23 N24 C28 180.000 0.0 1 +MI9 sp2_sp2_8 C28 C29 C30 N31 0.000 5.0 2 +MI9 const_18 C09 C08 C30 C29 0.000 0.0 1 +MI9 const_19 C29 C30 N31 C05 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MI9 plan-11 MO 0.060 +MI9 plan-11 N37 0.060 +MI9 plan-11 C17 0.060 +MI9 plan-11 C21 0.060 +MI9 plan-12 MO 0.060 +MI9 plan-12 N14 0.060 +MI9 plan-12 C15 0.060 +MI9 plan-12 C03 0.060 +MI9 plan-13 MO 0.060 +MI9 plan-13 N24 0.060 +MI9 plan-13 C23 0.060 +MI9 plan-13 C28 0.060 +MI9 plan-14 MO 0.060 +MI9 plan-14 N31 0.060 +MI9 plan-14 C05 0.060 +MI9 plan-14 C30 0.060 MI9 plan-1 C04 0.020 MI9 plan-1 C05 0.020 MI9 plan-1 C06 0.020 @@ -608,14 +611,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MI9 acedrg 287 "dictionary generator" -MI9 acedrg_database 12 "data source" -MI9 rdkit 2019.09.1 "Chemoinformatics tool" -MI9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MI9 servalcat 0.4.62 'optimization tool' +MI9 acedrg 311 'dictionary generator' +MI9 'acedrg_database' 12 'data source' +MI9 rdkit 2019.09.1 'Chemoinformatics tool' +MI9 servalcat 0.4.93 'optimization tool' +MI9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MKO.cif b/m/MKO.cif index 1f6e74f1f8..5b242bd640 100644 --- a/m/MKO.cif +++ b/m/MKO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MKO MKO . NON-POLYMER 30 20 . data_comp_MKO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,37 +20,37 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MKO V1 V1 V V 8.00 6.179 -17.571 -17.866 -MKO O1 O1 O O -2 6.362 -16.704 -16.112 -MKO C3 C3 C CR6 0 4.143 -16.262 -18.069 -MKO C4 C4 C CR6 0 5.126 -15.369 -18.617 -MKO C5 C5 C CR16 0 4.680 -14.094 -19.089 -MKO C6 C6 C CR16 0 3.340 -13.785 -18.998 -MKO O2 O2 O O -2 5.946 -18.933 -17.011 -MKO O3 O3 O OC -1 4.572 -17.369 -17.668 -MKO O4 O4 O OC -1 6.302 -15.776 -18.641 -MKO O7 O7 O O 1 2.426 -14.635 -18.481 -MKO C8 C8 C CR6 0 2.816 -15.861 -18.021 -MKO C9 C9 C CH3 0 1.719 -16.700 -17.478 -MKO O10 O10 O OC -1 7.813 -17.723 -17.837 -MKO O11 O11 O OC -1 5.874 -18.285 -19.312 -MKO C10 C10 C CR6 0 8.111 -18.256 -18.924 -MKO C11 C11 C CR6 0 6.998 -18.573 -19.761 -MKO C12 C12 C CR16 0 7.260 -19.188 -21.025 -MKO C13 C13 C CR16 0 8.568 -19.445 -21.376 -MKO O14 O14 O O 1 9.612 -19.140 -20.575 -MKO C15 C15 C CR6 0 9.394 -18.551 -19.361 -MKO C16 C16 C CH3 0 10.621 -18.268 -18.577 -MKO H2 H2 H H 0 5.284 -13.477 -19.455 -MKO H3 H3 H H 0 2.994 -12.952 -19.297 -MKO H5 H5 H H 0 1.886 -17.633 -17.664 -MKO H6 H6 H H 0 0.877 -16.450 -17.880 -MKO H7 H7 H H 0 1.652 -16.582 -16.522 -MKO H8 H8 H H 0 6.560 -19.414 -21.607 -MKO H9 H9 H H 0 8.798 -19.851 -22.204 -MKO H10 H10 H H 0 10.502 -17.470 -18.045 -MKO H11 H11 H H 0 11.373 -18.135 -19.170 -MKO H12 H12 H H 0 10.818 -19.007 -17.988 +MKO V1 V1 V V 8.00 6.162 -17.588 -17.863 +MKO O1 O1 O O -1 6.344 -16.673 -16.126 +MKO C3 C3 C CR6 0 4.123 -16.294 -18.085 +MKO C4 C4 C CR6 0 5.100 -15.422 -18.674 +MKO C5 C5 C CR16 0 4.653 -14.154 -19.165 +MKO C6 C6 C CR16 0 3.317 -13.833 -19.052 +MKO O2 O2 O O -1 5.971 -18.935 -16.976 +MKO O3 O3 O OC -1 4.553 -17.394 -17.667 +MKO O4 O4 O OC -1 6.272 -15.838 -18.712 +MKO O7 O7 O O 1 2.409 -14.664 -18.496 +MKO C8 C8 C CR6 0 2.800 -15.882 -18.017 +MKO C9 C9 C CH3 0 1.709 -16.700 -17.431 +MKO O10 O10 O OC -1 7.797 -17.698 -17.838 +MKO O11 O11 O OC -1 5.864 -18.357 -19.281 +MKO C10 C10 C CR6 0 8.103 -18.221 -18.927 +MKO C11 C11 C CR6 0 6.993 -18.594 -19.746 +MKO C12 C12 C CR16 0 7.266 -19.203 -21.011 +MKO C13 C13 C CR16 0 8.580 -19.399 -21.380 +MKO O14 O14 O O 1 9.620 -19.042 -20.596 +MKO C15 C15 C CR6 0 9.392 -18.458 -19.382 +MKO C16 C16 C CH3 0 10.616 -18.113 -18.617 +MKO H2 H2 H H 0 5.253 -13.550 -19.558 +MKO H3 H3 H H 0 2.970 -13.004 -19.363 +MKO H5 H5 H H 0 1.864 -17.638 -17.600 +MKO H6 H6 H H 0 0.860 -16.453 -17.820 +MKO H7 H7 H H 0 1.664 -16.561 -16.476 +MKO H8 H8 H H 0 6.570 -19.464 -21.582 +MKO H9 H9 H H 0 8.816 -19.799 -22.210 +MKO H10 H10 H H 0 10.467 -17.318 -18.088 +MKO H11 H11 H H 0 11.352 -17.950 -19.221 +MKO H12 H12 H H 0 10.854 -18.839 -18.026 loop_ _chem_comp_acedrg.comp_id @@ -98,12 +97,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MKO O11 V1 SING n 1.62 0.03 1.62 0.03 -MKO O4 V1 SING n 1.94 0.15 1.94 0.15 -MKO O10 V1 SING n 1.62 0.03 1.62 0.03 -MKO V1 O3 SING n 1.62 0.03 1.62 0.03 -MKO V1 O2 SING n 1.62 0.03 1.62 0.03 -MKO V1 O1 SING n 1.94 0.15 1.94 0.15 +MKO O11 V1 SINGLE n 1.62 0.03 1.62 0.03 +MKO O4 V1 SINGLE n 1.94 0.15 1.94 0.15 +MKO O10 V1 SINGLE n 1.62 0.03 1.62 0.03 +MKO V1 O3 SINGLE n 1.62 0.03 1.62 0.03 +MKO V1 O2 SINGLE n 1.62 0.03 1.62 0.03 +MKO V1 O1 SINGLE n 1.94 0.15 1.94 0.15 MKO C12 C13 DOUBLE y 1.381 0.0107 1.381 0.0107 MKO C13 O14 SINGLE y 1.349 0.0100 1.349 0.0100 MKO C11 C12 SINGLE y 1.435 0.0112 1.435 0.0112 @@ -188,21 +187,21 @@ MKO C15 C16 H12 110.662 2.80 MKO H10 C16 H11 109.222 2.84 MKO H10 C16 H12 109.222 2.84 MKO H11 C16 H12 109.222 2.84 -MKO O3 V1 O2 89.646 7.986 -MKO O3 V1 O4 89.646 7.986 -MKO O3 V1 O10 167.611 8.927 -MKO O3 V1 O11 89.646 7.986 -MKO O3 V1 O1 89.646 7.986 -MKO O2 V1 O4 168.529 10.065 -MKO O2 V1 O10 89.646 7.986 -MKO O2 V1 O11 89.646 7.986 -MKO O2 V1 O1 89.646 7.986 -MKO O4 V1 O10 89.646 7.986 -MKO O4 V1 O11 89.646 7.986 -MKO O4 V1 O1 89.646 7.986 -MKO O10 V1 O11 89.646 7.986 -MKO O10 V1 O1 89.646 7.986 -MKO O11 V1 O1 168.529 10.065 +MKO O3 V1 O2 89.65 7.99 +MKO O3 V1 O4 89.65 7.99 +MKO O3 V1 O10 167.61 8.93 +MKO O3 V1 O11 89.65 7.99 +MKO O3 V1 O1 89.65 7.99 +MKO O2 V1 O4 168.53 10.06 +MKO O2 V1 O10 89.65 7.99 +MKO O2 V1 O11 89.65 7.99 +MKO O2 V1 O1 89.65 7.99 +MKO O4 V1 O10 89.65 7.99 +MKO O4 V1 O11 89.65 7.99 +MKO O4 V1 O1 89.65 7.99 +MKO O10 V1 O11 89.65 7.99 +MKO O10 V1 O1 89.65 7.99 +MKO O11 V1 O1 168.53 10.06 loop_ _chem_comp_tor.comp_id @@ -214,28 +213,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MKO const_sp2_sp2_1 C15 C10 C11 C12 0.000 0.0 1 -MKO const_sp2_sp2_4 O10 C10 C11 O11 0.000 0.0 1 -MKO const_33 C11 C10 C15 O14 0.000 0.0 1 -MKO const_36 O10 C10 C15 C16 0.000 0.0 1 -MKO const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 -MKO const_sp2_sp2_8 O11 C11 C12 H8 0.000 0.0 1 -MKO const_sp2_sp2_9 C11 C12 C13 O14 0.000 0.0 1 -MKO const_12 H8 C12 C13 H9 0.000 0.0 1 -MKO const_13 C12 C13 O14 C15 0.000 0.0 1 -MKO const_15 C10 C15 O14 C13 0.000 0.0 1 -MKO sp2_sp3_1 O14 C15 C16 H10 150.000 20.0 6 -MKO const_17 C8 C3 C4 C5 0.000 0.0 1 -MKO const_20 O3 C3 C4 O4 0.000 0.0 1 -MKO const_37 C4 C3 C8 O7 0.000 0.0 1 -MKO const_40 O3 C3 C8 C9 0.000 0.0 1 -MKO const_21 C3 C4 C5 C6 0.000 0.0 1 -MKO const_24 O4 C4 C5 H2 0.000 0.0 1 -MKO const_25 C4 C5 C6 O7 0.000 0.0 1 -MKO const_28 H2 C5 C6 H3 0.000 0.0 1 -MKO const_29 C5 C6 O7 C8 0.000 0.0 1 -MKO const_31 C3 C8 O7 C6 0.000 0.0 1 -MKO sp2_sp3_7 O7 C8 C9 H5 150.000 20.0 6 +MKO const_0 O10 C10 C11 O11 0.000 0.0 1 +MKO const_1 O10 C10 C15 C16 0.000 0.0 1 +MKO const_2 O11 C11 C12 C13 180.000 0.0 1 +MKO const_3 C11 C12 C13 O14 0.000 0.0 1 +MKO const_4 C12 C13 O14 C15 0.000 0.0 1 +MKO const_5 C16 C15 O14 C13 180.000 0.0 1 +MKO sp2_sp3_1 O14 C15 C16 H10 150.000 20.0 6 +MKO const_6 O3 C3 C4 O4 0.000 0.0 1 +MKO const_7 O3 C3 C8 C9 0.000 0.0 1 +MKO const_8 O4 C4 C5 C6 180.000 0.0 1 +MKO const_9 C4 C5 C6 O7 0.000 0.0 1 +MKO const_10 C5 C6 O7 C8 0.000 0.0 1 +MKO const_11 C9 C8 O7 C6 180.000 0.0 1 +MKO sp2_sp3_2 O7 C8 C9 H5 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -288,14 +279,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MKO acedrg 289 "dictionary generator" -MKO acedrg_database 12 "data source" -MKO rdkit 2019.09.1 "Chemoinformatics tool" -MKO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MKO servalcat 0.4.62 'optimization tool' +MKO acedrg 311 'dictionary generator' +MKO 'acedrg_database' 12 'data source' +MKO rdkit 2019.09.1 'Chemoinformatics tool' +MKO servalcat 0.4.93 'optimization tool' +MKO metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MM1.cif b/m/MM1.cif index f514b0b5a7..07bd9e7893 100644 --- a/m/MM1.cif +++ b/m/MM1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MM1 MM1 "1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II)" NON-POLYMER 38 14 . data_comp_MM1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MM1 CU1 CU1 CU CU 0.00 -1.834 30.032 3.286 -MM1 C1 C1 C CH2 0 -1.779 28.331 0.839 -MM1 C2 C2 C CH2 0 -0.475 29.036 0.482 -MM1 C3 C3 C CH2 0 -0.425 30.543 0.707 -MM1 N4 N4 N N31 0 -0.250 30.900 2.126 -MM1 C5 C5 C CH2 0 -0.167 32.344 2.416 -MM1 C6 C6 C CH2 0 -0.502 32.634 3.860 -MM1 N7 N7 N N31 0 -1.724 31.921 4.282 -MM1 C8 C8 C CH2 0 -1.877 31.724 5.734 -MM1 C9 C9 C CH2 0 -3.179 31.017 6.097 -MM1 C10 C10 C CH2 0 -3.231 29.511 5.864 -MM1 N11 N11 N N31 0 -3.417 29.162 4.445 -MM1 C12 C12 C CH2 0 -3.512 27.720 4.149 -MM1 C13 C13 C CH2 0 -3.170 27.432 2.705 -MM1 N14 N14 N N31 0 -1.946 28.144 2.291 -MM1 H11A H11A H H 0 -1.797 27.456 0.397 -MM1 H12 H12 H H 0 -2.535 28.853 0.491 -MM1 H21 H21 H H 0 -0.276 28.858 -0.463 -MM1 H22 H22 H H 0 0.251 28.622 0.998 -MM1 H31 H31 H H 0 -1.253 30.949 0.370 -MM1 H32 H32 H H 0 0.319 30.916 0.188 -MM1 HN4 HN4 H H 0 0.523 30.503 2.459 -MM1 H51 H51 H H 0 -0.787 32.841 1.840 -MM1 H52 H52 H H 0 0.740 32.661 2.226 -MM1 H61 H61 H H 0 -0.635 33.598 3.972 -MM1 H62 H62 H H 0 0.256 32.367 4.422 -MM1 HN7 HN7 H H 0 -2.453 32.394 3.946 -MM1 H81 H81 H H 0 -1.855 32.596 6.181 -MM1 H82 H82 H H 0 -1.119 31.200 6.071 -MM1 H91 H91 H H 0 -3.909 31.434 5.590 -MM1 H92 H92 H H 0 -3.370 31.190 7.045 -MM1 H101 H101 H H 0 -3.971 29.136 6.387 -MM1 H102 H102 H H 0 -2.401 29.103 6.192 -MM1 H11 H11 H H 0 -4.190 29.566 4.117 -MM1 H121 H121 H H 0 -4.424 27.411 4.331 -MM1 H122 H122 H H 0 -2.901 27.215 4.727 -MM1 H131 H131 H H 0 -3.925 27.702 2.140 -MM1 H132 H132 H H 0 -3.039 26.468 2.592 -MM1 H14 H14 H H 0 -1.219 27.674 2.635 +MM1 CU1 CU1 CU CU 0.00 -1.837 30.015 3.291 +MM1 C1 C1 C CH2 0 -1.709 28.335 0.796 +MM1 C2 C2 C CH2 0 -0.415 29.035 0.411 +MM1 C3 C3 C CH2 0 -0.356 30.522 0.720 +MM1 N4 N4 N N31 1 -0.271 30.802 2.164 +MM1 C5 C5 C CH2 0 -0.180 32.234 2.502 +MM1 C6 C6 C CH2 0 -0.512 32.474 3.951 +MM1 N7 N7 N N31 1 -1.784 31.826 4.322 +MM1 C8 C8 C CH2 0 -2.013 31.723 5.774 +MM1 C9 C9 C CH2 0 -3.325 31.035 6.114 +MM1 C10 C10 C CH2 0 -3.365 29.538 5.850 +MM1 N11 N11 N N31 1 -3.400 29.215 4.413 +MM1 C12 C12 C CH2 0 -3.424 27.770 4.115 +MM1 C13 C13 C CH2 0 -3.106 27.507 2.667 +MM1 N14 N14 N N31 1 -1.876 28.208 2.254 +MM1 H11A H11A H H 0 -1.717 27.442 0.391 +MM1 H12 H12 H H 0 -2.469 28.834 0.424 +MM1 H21 H21 H H 0 -0.266 28.909 -0.552 +MM1 H22 H22 H H 0 0.330 28.590 0.872 +MM1 H31 H31 H H 0 -1.153 30.961 0.350 +MM1 H32 H32 H H 0 0.427 30.907 0.270 +MM1 HN4 HN4 H H 0 0.493 30.395 2.503 +MM1 H51 H51 H H 0 -0.800 32.752 1.945 +MM1 H52 H52 H H 0 0.727 32.555 2.322 +MM1 H61 H61 H H 0 -0.579 33.438 4.110 +MM1 H62 H62 H H 0 0.218 32.125 4.506 +MM1 HN7 HN7 H H 0 -2.468 32.331 3.949 +MM1 H81 H81 H H 0 -2.019 32.624 6.163 +MM1 H82 H82 H H 0 -1.272 31.229 6.187 +MM1 H91 H91 H H 0 -4.045 31.462 5.600 +MM1 H92 H92 H H 0 -3.524 31.191 7.063 +MM1 H101 H101 H H 0 -4.161 29.162 6.284 +MM1 H102 H102 H H 0 -2.579 29.116 6.260 +MM1 H11 H11 H H 0 -4.170 29.583 4.045 +MM1 H121 H121 H H 0 -4.311 27.409 4.320 +MM1 H122 H122 H H 0 -2.769 27.301 4.674 +MM1 H131 H131 H H 0 -3.863 27.803 2.117 +MM1 H132 H132 H H 0 -2.993 26.544 2.532 +MM1 H14 H14 H H 0 -1.161 27.723 2.596 loop_ _chem_comp_tree.comp_id @@ -164,10 +163,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM1 CU1 N4 SING n 2.03 0.2 2.03 0.2 -MM1 CU1 N7 SING n 2.03 0.2 2.03 0.2 -MM1 CU1 N11 SING n 2.03 0.2 2.03 0.2 -MM1 CU1 N14 SING n 2.03 0.2 2.03 0.2 +MM1 CU1 N4 SINGLE n 1.99 0.05 1.99 0.05 +MM1 CU1 N7 SINGLE n 1.99 0.05 1.99 0.05 +MM1 CU1 N11 SINGLE n 1.99 0.05 1.99 0.05 +MM1 CU1 N14 SINGLE n 1.99 0.05 1.99 0.05 MM1 C1 C2 SINGLE n 1.515 0.0175 1.515 0.0175 MM1 C1 N14 SINGLE n 1.468 0.0100 1.468 0.0100 MM1 C2 C3 SINGLE n 1.515 0.0175 1.515 0.0175 @@ -214,6 +213,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +MM1 CU1 N4 C3 109.47 5.0 +MM1 CU1 N4 C5 109.47 5.0 +MM1 CU1 N4 HN4 109.47 5.0 +MM1 CU1 N7 C6 109.47 5.0 +MM1 CU1 N7 C8 109.47 5.0 +MM1 CU1 N7 HN7 109.47 5.0 +MM1 CU1 N11 C10 109.47 5.0 +MM1 CU1 N11 C12 109.47 5.0 +MM1 CU1 N11 H11 109.47 5.0 +MM1 CU1 N14 C1 109.47 5.0 +MM1 CU1 N14 C13 109.47 5.0 +MM1 CU1 N14 H14 109.47 5.0 MM1 C2 C1 N14 111.841 1.96 MM1 C2 C1 H11A 109.341 1.50 MM1 C2 C1 H12 109.341 1.50 @@ -286,6 +297,12 @@ MM1 H131 C13 H132 107.969 1.50 MM1 C1 N14 C13 112.827 2.06 MM1 C1 N14 H14 109.705 3.00 MM1 C13 N14 H14 108.825 3.00 +MM1 N4 CU1 N11 180.0 9.61 +MM1 N4 CU1 N14 90.1 5.84 +MM1 N4 CU1 N7 90.1 5.84 +MM1 N11 CU1 N14 90.1 5.84 +MM1 N11 CU1 N7 90.1 5.84 +MM1 N14 CU1 N7 180.0 9.61 loop_ _chem_comp_tor.comp_id @@ -298,19 +315,19 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period MM1 sp3_sp3_1 N14 C1 C2 C3 180.000 10.0 3 -MM1 sp3_sp3_10 C2 C1 N14 C13 180.000 10.0 3 -MM1 sp3_sp3_83 C13 C12 N11 C10 -60.000 10.0 3 -MM1 sp3_sp3_88 N11 C12 C13 N14 180.000 10.0 3 -MM1 sp3_sp3_98 C12 C13 N14 C1 -60.000 10.0 3 -MM1 sp3_sp3_16 C1 C2 C3 N4 180.000 10.0 3 -MM1 sp3_sp3_25 C2 C3 N4 C5 180.000 10.0 3 -MM1 sp3_sp3_32 C6 C5 N4 C3 -60.000 10.0 3 -MM1 sp3_sp3_37 N4 C5 C6 N7 180.000 10.0 3 -MM1 sp3_sp3_47 C5 C6 N7 C8 -60.000 10.0 3 -MM1 sp3_sp3_52 C9 C8 N7 C6 180.000 10.0 3 -MM1 sp3_sp3_58 N7 C8 C9 C10 180.000 10.0 3 -MM1 sp3_sp3_67 N11 C10 C9 C8 180.000 10.0 3 -MM1 sp3_sp3_76 C9 C10 N11 C12 180.000 10.0 3 +MM1 sp3_sp3_2 C2 C1 N14 C13 180.000 10.0 3 +MM1 sp3_sp3_3 C13 C12 N11 C10 -60.000 10.0 3 +MM1 sp3_sp3_4 N11 C12 C13 N14 180.000 10.0 3 +MM1 sp3_sp3_5 C12 C13 N14 C1 -60.000 10.0 3 +MM1 sp3_sp3_6 C1 C2 C3 N4 180.000 10.0 3 +MM1 sp3_sp3_7 C2 C3 N4 C5 180.000 10.0 3 +MM1 sp3_sp3_8 C6 C5 N4 C3 -60.000 10.0 3 +MM1 sp3_sp3_9 N4 C5 C6 N7 180.000 10.0 3 +MM1 sp3_sp3_10 C5 C6 N7 C8 -60.000 10.0 3 +MM1 sp3_sp3_11 C9 C8 N7 C6 180.000 10.0 3 +MM1 sp3_sp3_12 N7 C8 C9 C10 180.000 10.0 3 +MM1 sp3_sp3_13 N11 C10 C9 C8 180.000 10.0 3 +MM1 sp3_sp3_14 C9 C10 N11 C12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -330,14 +347,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MM1 acedrg 290 "dictionary generator" -MM1 acedrg_database 12 "data source" -MM1 rdkit 2019.09.1 "Chemoinformatics tool" -MM1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MM1 servalcat 0.4.62 'optimization tool' +MM1 acedrg 311 'dictionary generator' +MM1 'acedrg_database' 12 'data source' +MM1 rdkit 2019.09.1 'Chemoinformatics tool' +MM1 servalcat 0.4.93 'optimization tool' +MM1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MM2.cif b/m/MM2.cif index e9c62052c5..4d10d7cbf0 100644 --- a/m/MM2.cif +++ b/m/MM2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MM2 MM2 "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2" NON-POLYMER 90 36 . data_comp_MM2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,98 +20,98 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MM2 CU1 CU1 CU CU 0.00 0.930 16.008 22.660 -MM2 CU2 CU2 CU CU 0.00 1.303 11.830 11.504 -MM2 C1 C1 C CH2 0 3.446 14.912 22.733 -MM2 C2 C2 C CH2 0 2.962 13.763 21.866 -MM2 C3 C3 C CH2 0 1.518 13.875 21.358 -MM2 N4 N4 N N30 0 1.146 15.130 20.615 -MM2 C5 C5 C CH2 0 -0.272 15.611 20.738 -MM2 C6 C6 C CH2 0 -0.458 17.120 20.821 -MM2 N7 N7 N N31 0 -0.279 17.606 22.202 -MM2 C8 C8 C CH2 0 -1.459 18.138 22.912 -MM2 C9 C9 C CH2 0 -2.043 17.116 23.879 -MM2 C10 C10 C CH2 0 -1.136 16.731 25.039 -MM2 N11 N11 N N31 0 0.181 16.257 24.578 -MM2 C12 C12 C CH2 0 1.359 16.922 25.172 -MM2 C13 C13 C CH2 0 2.644 16.521 24.481 -MM2 N14 N14 N N31 0 2.467 15.237 23.781 -MM2 C4 C4 C CH2 0 -1.248 11.677 10.229 -MM2 C7 C7 C CH2 0 -1.517 12.104 11.659 -MM2 C11 C11 C CH2 0 -0.367 12.825 12.393 -MM2 N1 N1 N N30 0 0.488 12.024 13.342 -MM2 C14 C14 C CH2 0 1.148 10.705 13.073 -MM2 C15 C15 C CH2 0 2.615 10.825 12.735 -MM2 N2 N2 N N31 0 2.906 10.644 11.302 -MM2 C16 C16 C CH2 0 4.330 10.756 10.930 -MM2 C17 C17 C CH2 0 4.555 11.767 9.819 -MM2 C18 C18 C CH2 0 3.662 13.005 9.871 -MM2 N3 N3 N N31 0 2.225 12.673 9.927 -MM2 C19 C19 C CH2 0 1.564 12.453 8.623 -MM2 C20 C20 C CH2 0 0.680 11.243 8.698 -MM2 N5 N5 N N31 0 0.108 11.126 10.050 -MM2 C21 C21 C CR16 0 1.308 13.820 15.686 -MM2 C22 C22 C CR6 0 0.338 12.837 15.831 -MM2 C23 C23 C CR16 0 -0.201 12.641 17.092 -MM2 C24 C24 C CR16 0 0.220 13.380 18.176 -MM2 C25 C25 C CR6 0 1.194 14.366 18.049 -MM2 C26 C26 C CR16 0 1.730 14.567 16.780 -MM2 C27 C27 C CH2 0 -0.180 11.992 14.682 -MM2 C28 C28 C CH2 0 1.689 15.214 19.221 -MM2 H11A H11A H H 0 3.601 15.698 22.168 -MM2 H12 H12 H H 0 4.297 14.667 23.152 -MM2 H21A H21A H H 0 3.048 12.929 22.377 -MM2 H22 H22 H H 0 3.563 13.680 21.094 -MM2 H31 H31 H H 0 0.924 13.777 22.131 -MM2 H32 H32 H H 0 1.348 13.105 20.780 -MM2 H51 H51 H H 0 -0.685 15.212 21.534 -MM2 H52 H52 H H 0 -0.787 15.292 19.970 -MM2 H61 H61 H H 0 -1.349 17.350 20.486 -MM2 H62 H62 H H 0 0.195 17.563 20.244 -MM2 HN7 HN7 H H 0 0.380 18.263 22.192 -MM2 H81 H81 H H 0 -2.150 18.410 22.273 -MM2 H82 H82 H H 0 -1.194 18.939 23.410 -MM2 H91 H91 H H 0 -2.272 16.304 23.377 -MM2 H92 H92 H H 0 -2.883 17.473 24.243 -MM2 H101 H101 H H 0 -1.566 16.021 25.559 -MM2 H102 H102 H H 0 -1.028 17.506 25.631 -MM2 H11 H11 H H 0 0.223 15.344 24.753 -MM2 H121 H121 H H 0 1.420 16.687 26.122 -MM2 H122 H122 H H 0 1.256 17.895 25.109 -MM2 H131 H131 H H 0 3.358 16.438 25.145 -MM2 H132 H132 H H 0 2.899 17.223 23.845 -MM2 H14 H14 H H 0 2.478 14.559 24.421 -MM2 H41 H41 H H 0 -1.372 12.451 9.640 -MM2 H42 H42 H H 0 -1.903 10.998 9.969 -MM2 H71 H71 H H 0 -1.769 11.309 12.177 -MM2 H72 H72 H H 0 -2.302 12.693 11.663 -MM2 H111 H111 H H 0 -0.768 13.570 12.894 -MM2 H112 H112 H H 0 0.208 13.250 11.735 -MM2 H141 H141 H H 0 0.682 10.229 12.364 -MM2 H142 H142 H H 0 1.091 10.134 13.866 -MM2 H151 H151 H H 0 3.109 10.151 13.248 -MM2 H152 H152 H H 0 2.939 11.706 13.023 -MM2 HN2 HN2 H H 0 2.600 9.811 11.023 -MM2 H161 H161 H H 0 4.651 9.879 10.636 -MM2 H162 H162 H H 0 4.863 11.017 11.712 -MM2 H171 H171 H H 0 4.421 11.319 8.955 -MM2 H172 H172 H H 0 5.493 12.056 9.844 -MM2 H181 H181 H H 0 3.844 13.568 9.089 -MM2 H182 H182 H H 0 3.894 13.529 10.665 -MM2 HN3 HN3 H H 0 1.814 13.396 10.316 -MM2 H191 H191 H H 0 2.226 12.323 7.911 -MM2 H192 H192 H H 0 1.022 13.236 8.394 -MM2 H201 H201 H H 0 1.209 10.443 8.497 -MM2 H202 H202 H H 0 -0.030 11.313 8.024 -MM2 HN5 HN5 H H 0 0.069 10.220 10.228 -MM2 H21 H21 H H 0 1.690 13.981 14.837 -MM2 H23 H23 H H 0 -0.865 11.981 17.213 -MM2 H24 H24 H H 0 -0.170 13.213 19.015 -MM2 H26 H26 H H 0 2.394 15.227 16.660 -MM2 H271 H271 H H 0 -0.195 11.057 15.009 -MM2 H272 H272 H H 0 -1.134 12.236 14.569 -MM2 H281 H281 H H 0 2.666 15.057 19.280 -MM2 H282 H282 H H 0 1.599 16.160 18.934 +MM2 CU1 CU1 CU CU 0.00 -5.543 0.263 0.893 +MM2 CU2 CU2 CU CU 0.00 5.547 -0.065 -1.094 +MM2 C1 C1 C CH2 0 -6.142 -2.194 -0.575 +MM2 C2 C2 C CH2 0 -4.837 -2.529 0.125 +MM2 C3 C3 C CH2 0 -3.641 -1.666 -0.269 +MM2 N4 N4 N N30 0 -3.587 -0.287 0.322 +MM2 C5 C5 C CH2 0 -2.918 -0.240 1.665 +MM2 C6 C6 C CH2 0 -3.575 0.695 2.661 +MM2 N7 N7 N N31 0 -4.989 0.323 2.845 +MM2 C8 C8 C CH2 0 -5.755 1.113 3.826 +MM2 C9 C9 C CH2 0 -6.626 2.184 3.190 +MM2 C10 C10 C CH2 0 -7.718 1.683 2.255 +MM2 N11 N11 N N31 0 -7.219 1.451 0.889 +MM2 C12 C12 C CH2 0 -8.222 0.960 -0.079 +MM2 C13 C13 C CH2 0 -7.766 -0.304 -0.766 +MM2 N14 N14 N N31 0 -6.817 -1.059 0.072 +MM2 C4 C4 C CH2 0 5.702 -2.095 -3.324 +MM2 C7 C7 C CH2 0 4.310 -1.506 -3.424 +MM2 C11 C11 C CH2 0 3.478 -1.489 -2.130 +MM2 N1 N1 N N30 0 3.444 -0.191 -1.377 +MM2 C14 C14 C CH2 0 3.254 -0.347 0.103 +MM2 C15 C15 C CH2 0 3.787 0.800 0.954 +MM2 N2 N2 N N31 0 5.231 0.931 0.695 +MM2 C16 C16 C CH2 0 5.781 2.290 0.562 +MM2 C17 C17 C CH2 0 7.202 2.358 -0.013 +MM2 C18 C18 C CH2 0 8.076 1.129 -0.306 +MM2 N3 N3 N N31 0 7.426 -0.182 -0.132 +MM2 C19 C19 C CH2 0 8.213 -1.354 -0.563 +MM2 C20 C20 C CH2 0 7.470 -2.172 -1.580 +MM2 N5 N5 N N31 0 6.563 -1.343 -2.395 +MM2 C21 C21 C CR16 0 0.562 1.761 -0.735 +MM2 C22 C22 C CR6 0 1.099 0.866 -1.653 +MM2 C23 C23 C CR16 0 0.237 -0.052 -2.240 +MM2 C24 C24 C CR16 0 -1.108 -0.078 -1.921 +MM2 C25 C25 C CR6 0 -1.645 0.810 -0.997 +MM2 C26 C26 C CR16 0 -0.785 1.736 -0.416 +MM2 C27 C27 C CH2 0 2.587 0.878 -1.987 +MM2 C28 C28 C CH2 0 -3.126 0.772 -0.627 +MM2 H11A H11A H H 0 -6.732 -2.974 -0.546 +MM2 H12 H12 H H 0 -5.966 -1.987 -1.519 +MM2 H21A H21A H H 0 -4.617 -3.468 -0.058 +MM2 H22 H22 H H 0 -4.972 -2.455 1.095 +MM2 H31 H31 H H 0 -3.631 -1.595 -1.249 +MM2 H32 H32 H H 0 -2.823 -2.149 -0.020 +MM2 H51 H51 H H 0 -1.981 0.021 1.566 +MM2 H52 H52 H H 0 -2.921 -1.138 2.060 +MM2 H61 H61 H H 0 -3.514 1.617 2.335 +MM2 H62 H62 H H 0 -3.102 0.644 3.518 +MM2 HN7 HN7 H H 0 -5.031 -0.561 3.133 +MM2 H81 H81 H H 0 -5.140 1.538 4.461 +MM2 H82 H82 H H 0 -6.325 0.506 4.342 +MM2 H91 H91 H H 0 -6.047 2.802 2.693 +MM2 H92 H92 H H 0 -7.045 2.709 3.906 +MM2 H101 H101 H H 0 -8.440 2.346 2.227 +MM2 H102 H102 H H 0 -8.097 0.849 2.610 +MM2 H11 H11 H H 0 -6.905 2.253 0.543 +MM2 H121 H121 H H 0 -8.381 1.649 -0.756 +MM2 H122 H122 H H 0 -9.075 0.784 0.372 +MM2 H131 H131 H H 0 -7.344 -0.068 -1.619 +MM2 H132 H132 H H 0 -8.546 -0.864 -0.960 +MM2 H14 H14 H H 0 -7.290 -1.402 0.795 +MM2 H41 H41 H H 0 6.114 -2.091 -4.212 +MM2 H42 H42 H H 0 5.631 -3.030 -3.037 +MM2 H71 H71 H H 0 3.811 -2.009 -4.104 +MM2 H72 H72 H H 0 4.389 -0.590 -3.765 +MM2 H111 H111 H H 0 3.827 -2.191 -1.539 +MM2 H112 H112 H H 0 2.563 -1.748 -2.355 +MM2 H141 H141 H H 0 3.713 -1.161 0.400 +MM2 H142 H142 H H 0 2.303 -0.469 0.303 +MM2 H151 H151 H H 0 3.637 0.603 1.902 +MM2 H152 H152 H H 0 3.313 1.631 0.738 +MM2 HN2 HN2 H H 0 5.621 0.535 1.431 +MM2 H161 H161 H H 0 5.778 2.716 1.444 +MM2 H162 H162 H H 0 5.190 2.821 -0.014 +MM2 H171 H171 H H 0 7.722 2.940 0.584 +MM2 H172 H172 H H 0 7.148 2.874 -0.847 +MM2 H181 H181 H H 0 8.864 1.165 0.276 +MM2 H182 H182 H H 0 8.403 1.199 -1.228 +MM2 HN3 HN3 H H 0 7.325 -0.328 0.769 +MM2 H191 H191 H H 0 8.409 -1.917 0.215 +MM2 H192 H192 H H 0 9.070 -1.071 -0.948 +MM2 H201 H201 H H 0 6.957 -2.865 -1.112 +MM2 H202 H202 H H 0 8.118 -2.620 -2.164 +MM2 HN5 HN5 H H 0 7.078 -0.769 -2.910 +MM2 H21 H21 H H 0 1.126 2.391 -0.316 +MM2 H23 H23 H H 0 0.575 -0.672 -2.865 +MM2 H24 H24 H H 0 -1.668 -0.716 -2.333 +MM2 H26 H26 H H 0 -1.123 2.348 0.218 +MM2 H271 H271 H H 0 2.672 0.834 -2.974 +MM2 H272 H272 H H 0 2.957 1.758 -1.718 +MM2 H281 H281 H H 0 -3.367 1.654 -0.239 +MM2 H282 H282 H H 0 -3.648 0.687 -1.468 loop_ _chem_comp_acedrg.comp_id @@ -219,14 +218,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM2 CU1 N4 SING n 1.99 0.05 1.99 0.05 -MM2 CU1 N7 SING n 1.99 0.05 1.99 0.05 -MM2 CU1 N11 SING n 1.99 0.05 1.99 0.05 -MM2 CU1 N14 SING n 1.99 0.05 1.99 0.05 -MM2 CU2 N1 SING n 2.0 0.01 2.0 0.01 -MM2 CU2 N2 SING n 2.0 0.01 2.0 0.01 -MM2 CU2 N3 SING n 2.0 0.01 2.0 0.01 -MM2 CU2 N5 SING n 2.0 0.01 2.0 0.01 +MM2 CU1 N4 SINGLE n 2.0 0.04 2.0 0.04 +MM2 CU1 N7 SINGLE n 2.0 0.04 2.0 0.04 +MM2 CU1 N11 SINGLE n 2.0 0.04 2.0 0.04 +MM2 CU1 N14 SINGLE n 2.0 0.04 2.0 0.04 +MM2 CU2 N1 SINGLE n 2.030 0.04 2.030 0.04 +MM2 CU2 N2 SINGLE n 2.030 0.04 2.030 0.04 +MM2 CU2 N3 SINGLE n 2.030 0.04 2.030 0.04 +MM2 CU2 N5 SINGLE n 2.030 0.04 2.030 0.04 MM2 C1 C2 SINGLE n 1.515 0.0175 1.515 0.0175 MM2 C1 N14 SINGLE n 1.468 0.0100 1.468 0.0100 MM2 C2 C3 SINGLE n 1.514 0.0193 1.514 0.0193 @@ -327,6 +326,30 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +MM2 CU1 N4 C3 109.47 5.0 +MM2 CU1 N4 C5 109.47 5.0 +MM2 CU1 N4 C28 109.47 5.0 +MM2 CU1 N7 C6 109.47 5.0 +MM2 CU1 N7 C8 109.47 5.0 +MM2 CU1 N7 HN7 109.47 5.0 +MM2 CU1 N11 C10 109.47 5.0 +MM2 CU1 N11 C12 109.47 5.0 +MM2 CU1 N11 H11 109.47 5.0 +MM2 CU1 N14 C1 109.47 5.0 +MM2 CU1 N14 C13 109.47 5.0 +MM2 CU1 N14 H14 109.47 5.0 +MM2 CU2 N1 C11 109.47 5.0 +MM2 CU2 N1 C14 109.47 5.0 +MM2 CU2 N1 C27 109.47 5.0 +MM2 CU2 N2 C15 109.47 5.0 +MM2 CU2 N2 C16 109.47 5.0 +MM2 CU2 N2 HN2 109.47 5.0 +MM2 CU2 N3 C18 109.47 5.0 +MM2 CU2 N3 C19 109.47 5.0 +MM2 CU2 N3 HN3 109.47 5.0 +MM2 CU2 N5 C4 109.47 5.0 +MM2 CU2 N5 C20 109.47 5.0 +MM2 CU2 N5 HN5 109.47 5.0 MM2 C2 C1 N14 111.841 1.96 MM2 C2 C1 H11A 109.341 1.50 MM2 C2 C1 H12 109.341 1.50 @@ -501,12 +524,12 @@ MM2 N4 C28 H282 108.917 1.50 MM2 C25 C28 H281 108.995 1.50 MM2 C25 C28 H282 108.995 1.50 MM2 H281 C28 H282 107.886 1.50 -MM2 N11 CU1 N14 90.099 5.842 -MM2 N11 CU1 N4 180.0 9.611 -MM2 N11 CU1 N7 90.099 5.842 -MM2 N14 CU1 N4 90.099 5.842 -MM2 N14 CU1 N7 180.0 9.611 -MM2 N4 CU1 N7 90.099 5.842 +MM2 N11 CU1 N14 89.66 6.32 +MM2 N11 CU1 N4 172.67 10.55 +MM2 N11 CU1 N7 89.66 6.32 +MM2 N14 CU1 N4 89.66 6.32 +MM2 N14 CU1 N7 172.67 10.55 +MM2 N4 CU1 N7 89.66 6.32 loop_ _chem_comp_tor.comp_id @@ -518,50 +541,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM2 sp3_sp3_1 N14 C1 C2 C3 180.000 10.0 3 -MM2 sp3_sp3_10 C2 C1 N14 C13 180.000 10.0 3 -MM2 sp3_sp3_89 C13 C12 N11 C10 -60.000 10.0 3 -MM2 sp3_sp3_94 N11 C12 C13 N14 180.000 10.0 3 -MM2 sp3_sp3_104 C12 C13 N14 C1 -60.000 10.0 3 -MM2 sp3_sp3_109 N5 C4 C7 C11 180.000 10.0 3 -MM2 sp3_sp3_118 C7 C4 N5 C20 180.000 10.0 3 -MM2 sp3_sp3_124 N1 C11 C7 C4 180.000 10.0 3 -MM2 sp3_sp3_134 C7 C11 N1 C14 -60.000 10.0 3 -MM2 sp3_sp3_139 C15 C14 N1 C11 180.000 10.0 3 -MM2 sp3_sp3_146 C22 C27 N1 C11 -60.000 10.0 3 -MM2 sp3_sp3_151 N1 C14 C15 N2 180.000 10.0 3 -MM2 sp3_sp3_161 C14 C15 N2 C16 -60.000 10.0 3 -MM2 sp3_sp3_16 C1 C2 C3 N4 180.000 10.0 3 -MM2 sp3_sp3_166 C17 C16 N2 C15 180.000 10.0 3 -MM2 sp3_sp3_172 N2 C16 C17 C18 180.000 10.0 3 -MM2 sp3_sp3_181 C16 C17 C18 N3 180.000 10.0 3 -MM2 sp3_sp3_190 C17 C18 N3 C19 180.000 10.0 3 -MM2 sp3_sp3_197 C20 C19 N3 C18 -60.000 10.0 3 -MM2 sp3_sp3_202 N3 C19 C20 N5 180.000 10.0 3 -MM2 sp3_sp3_212 C19 C20 N5 C4 -60.000 10.0 3 -MM2 const_sp2_sp2_1 C26 C21 C22 C23 0.000 0.0 1 -MM2 const_sp2_sp2_4 H21 C21 C22 C27 0.000 0.0 1 -MM2 const_21 C22 C21 C26 C25 0.000 0.0 1 -MM2 const_24 H21 C21 C26 H26 0.000 0.0 1 -MM2 const_sp2_sp2_5 C21 C22 C23 C24 0.000 0.0 1 -MM2 const_sp2_sp2_8 C27 C22 C23 H23 0.000 0.0 1 -MM2 sp2_sp3_2 C21 C22 C27 N1 -90.000 20.0 6 -MM2 sp3_sp3_26 C2 C3 N4 C5 -60.000 10.0 3 -MM2 const_sp2_sp2_9 C22 C23 C24 C25 0.000 0.0 1 -MM2 const_12 H23 C23 C24 H24 0.000 0.0 1 -MM2 const_13 C23 C24 C25 C26 0.000 0.0 1 -MM2 const_16 H24 C24 C25 C28 0.000 0.0 1 -MM2 const_17 C24 C25 C26 C21 0.000 0.0 1 -MM2 const_20 C28 C25 C26 H26 0.000 0.0 1 -MM2 sp2_sp3_8 C24 C25 C28 N4 -90.000 20.0 6 -MM2 sp3_sp3_38 C25 C28 N4 C3 -60.000 10.0 3 -MM2 sp3_sp3_31 C6 C5 N4 C3 180.000 10.0 3 -MM2 sp3_sp3_43 N4 C5 C6 N7 180.000 10.0 3 -MM2 sp3_sp3_53 C5 C6 N7 C8 -60.000 10.0 3 -MM2 sp3_sp3_58 C9 C8 N7 C6 180.000 10.0 3 -MM2 sp3_sp3_64 N7 C8 C9 C10 180.000 10.0 3 -MM2 sp3_sp3_73 N11 C10 C9 C8 180.000 10.0 3 -MM2 sp3_sp3_82 C9 C10 N11 C12 180.000 10.0 3 +MM2 sp3_sp3_1 N14 C1 C2 C3 180.000 10.0 3 +MM2 sp3_sp3_2 C2 C1 N14 C13 180.000 10.0 3 +MM2 sp3_sp3_3 C13 C12 N11 C10 -60.000 10.0 3 +MM2 sp3_sp3_4 N11 C12 C13 N14 180.000 10.0 3 +MM2 sp3_sp3_5 C12 C13 N14 C1 -60.000 10.0 3 +MM2 sp3_sp3_6 N5 C4 C7 C11 180.000 10.0 3 +MM2 sp3_sp3_7 C7 C4 N5 C20 180.000 10.0 3 +MM2 sp3_sp3_8 N1 C11 C7 C4 180.000 10.0 3 +MM2 sp3_sp3_9 C7 C11 N1 C14 -60.000 10.0 3 +MM2 sp3_sp3_10 C15 C14 N1 C11 180.000 10.0 3 +MM2 sp3_sp3_11 C22 C27 N1 C11 -60.000 10.0 3 +MM2 sp3_sp3_12 N1 C14 C15 N2 180.000 10.0 3 +MM2 sp3_sp3_13 C14 C15 N2 C16 -60.000 10.0 3 +MM2 sp3_sp3_14 C1 C2 C3 N4 180.000 10.0 3 +MM2 sp3_sp3_15 C17 C16 N2 C15 180.000 10.0 3 +MM2 sp3_sp3_16 N2 C16 C17 C18 180.000 10.0 3 +MM2 sp3_sp3_17 C16 C17 C18 N3 180.000 10.0 3 +MM2 sp3_sp3_18 C17 C18 N3 C19 180.000 10.0 3 +MM2 sp3_sp3_19 C20 C19 N3 C18 -60.000 10.0 3 +MM2 sp3_sp3_20 N3 C19 C20 N5 180.000 10.0 3 +MM2 sp3_sp3_21 C19 C20 N5 C4 -60.000 10.0 3 +MM2 const_0 C26 C21 C22 C27 180.000 0.0 1 +MM2 const_1 C22 C21 C26 C25 0.000 0.0 1 +MM2 const_2 C27 C22 C23 C24 180.000 0.0 1 +MM2 sp2_sp3_1 C21 C22 C27 N1 -90.000 20.0 6 +MM2 sp3_sp3_22 C2 C3 N4 C5 -60.000 10.0 3 +MM2 const_3 C22 C23 C24 C25 0.000 0.0 1 +MM2 const_4 C23 C24 C25 C28 180.000 0.0 1 +MM2 const_5 C28 C25 C26 C21 180.000 0.0 1 +MM2 sp2_sp3_2 C24 C25 C28 N4 -90.000 20.0 6 +MM2 sp3_sp3_23 C25 C28 N4 C3 -60.000 10.0 3 +MM2 sp3_sp3_24 C6 C5 N4 C3 180.000 10.0 3 +MM2 sp3_sp3_25 N4 C5 C6 N7 180.000 10.0 3 +MM2 sp3_sp3_26 C5 C6 N7 C8 -60.000 10.0 3 +MM2 sp3_sp3_27 C9 C8 N7 C6 180.000 10.0 3 +MM2 sp3_sp3_28 N7 C8 C9 C10 180.000 10.0 3 +MM2 sp3_sp3_29 N11 C10 C9 C8 180.000 10.0 3 +MM2 sp3_sp3_30 C9 C10 N11 C12 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -615,14 +632,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MM2 acedrg 290 "dictionary generator" -MM2 acedrg_database 12 "data source" -MM2 rdkit 2019.09.1 "Chemoinformatics tool" -MM2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MM2 servalcat 0.4.62 'optimization tool' +MM2 acedrg 311 'dictionary generator' +MM2 'acedrg_database' 12 'data source' +MM2 rdkit 2019.09.1 'Chemoinformatics tool' +MM2 servalcat 0.4.93 'optimization tool' +MM2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MM5.cif b/m/MM5.cif index b432044e1b..64a80d0349 100644 --- a/m/MM5.cif +++ b/m/MM5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MM5 MM5 "1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II)" NON-POLYMER 84 36 . data_comp_MM5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,92 +20,92 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MM5 NI1 NI1 NI NI 3.00 -2.400 18.630 2.225 -MM5 NI2 NI2 NI NI 3.00 -0.585 7.214 2.021 -MM5 C13 C13 C CH2 0 -1.793 19.631 -0.360 -MM5 N14 N14 N N -1 -1.300 18.655 0.643 -MM5 C1 C1 C CH2 0 0.083 18.829 1.202 -MM5 C12 C12 C CH2 0 -2.628 20.708 0.273 -MM5 N11 N11 N N -1 -2.806 20.476 1.723 -MM5 C10 C10 C CH2 0 -3.538 21.545 2.492 -MM5 C9 C9 C CH2 0 -3.576 21.263 3.983 -MM5 C8 C8 C CH2 0 -4.246 19.954 4.353 -MM5 N7 N7 N N -1 -3.539 18.789 3.738 -MM5 C6 C6 C CH2 0 -3.891 17.418 4.099 -MM5 C5 C5 C CH2 0 -2.657 16.541 4.058 -MM5 N4 N4 N N30 0 -1.823 16.748 2.842 -MM5 C3 C3 C CH2 0 -0.439 17.242 3.178 -MM5 C2 C2 C CH2 0 0.522 17.648 2.046 -MM5 C4 C4 C CR16 0 -2.586 11.906 2.130 -MM5 C7 C7 C CR16 0 -2.771 13.248 1.829 -MM5 C11 C11 C CR6 0 -1.813 14.201 2.162 -MM5 C14 C14 C CR16 0 -0.657 13.755 2.792 -MM5 C15 C15 C CR16 0 -0.474 12.418 3.096 -MM5 C16 C16 C CR6 0 -1.429 11.468 2.762 -MM5 C17 C17 C CH2 0 -1.218 10.002 3.108 -MM5 N1 N1 N N30 0 -1.507 9.004 2.035 -MM5 C18 C18 C CH2 0 -2.373 7.873 2.485 -MM5 C19 C19 C CH2 0 -1.860 6.976 3.624 -MM5 N2 N2 N N -1 -1.284 5.709 3.136 -MM5 C20 C20 C CH2 0 -0.711 4.764 4.172 -MM5 C21 C21 C CH2 0 0.741 4.408 3.908 -MM5 C22 C22 C CH2 0 1.619 5.582 3.515 -MM5 N3 N3 N N -1 1.154 6.241 2.241 -MM5 C23 C23 C CH2 0 1.598 5.707 0.930 -MM5 C24 C24 C CH2 0 0.422 5.260 0.136 -MM5 N5 N5 N N -1 -0.679 6.235 0.273 -MM5 C25 C25 C CH2 0 -1.040 7.169 -0.857 -MM5 C26 C26 C CH2 0 -0.933 8.640 -0.483 -MM5 C27 C27 C CH2 0 -0.476 9.044 0.932 -MM5 C28 C28 C CH2 0 -2.025 15.676 1.820 -MM5 H131 H131 H H 0 -1.031 20.042 -0.824 -MM5 H132 H132 H H 0 -2.330 19.158 -1.029 -MM5 H11 H11 H H 0 0.113 19.641 1.746 -MM5 H12 H12 H H 0 0.720 18.950 0.469 -MM5 H121 H121 H H 0 -3.507 20.734 -0.160 -MM5 H122 H122 H H 0 -2.195 21.577 0.133 -MM5 H101 H101 H H 0 -4.454 21.621 2.155 -MM5 H102 H102 H H 0 -3.106 22.410 2.344 -MM5 H91 H91 H H 0 -4.046 21.996 4.431 -MM5 H92 H92 H H 0 -2.659 21.256 4.326 -MM5 H81 H81 H H 0 -5.177 19.969 4.054 -MM5 H82 H82 H H 0 -4.249 19.860 5.327 -MM5 H61 H61 H H 0 -4.557 17.075 3.471 -MM5 H62 H62 H H 0 -4.275 17.395 4.999 -MM5 H51 H51 H H 0 -2.944 15.606 4.119 -MM5 H52 H52 H H 0 -2.123 16.728 4.861 -MM5 H31 H31 H H 0 0.009 16.549 3.706 -MM5 H32 H32 H H 0 -0.532 18.022 3.768 -MM5 H21 H21 H H 0 1.395 17.859 2.442 -MM5 H22 H22 H H 0 0.669 16.877 1.457 -MM5 H4 H4 H H 0 -3.253 11.280 1.897 -MM5 H7 H7 H H 0 -3.564 13.518 1.395 -MM5 H14 H14 H H 0 0.013 14.370 3.026 -MM5 H15 H15 H H 0 0.319 12.147 3.529 -MM5 H171 H171 H H 0 -1.791 9.811 3.895 -MM5 H172 H172 H H 0 -0.277 9.877 3.405 -MM5 H181 H181 H H 0 -2.607 7.311 1.715 -MM5 H182 H182 H H 0 -3.220 8.263 2.793 -MM5 H191 H191 H H 0 -2.613 6.768 4.214 -MM5 H192 H192 H H 0 -1.194 7.451 4.162 -MM5 H201 H201 H H 0 -1.242 3.943 4.187 -MM5 H202 H202 H H 0 -0.783 5.158 5.066 -MM5 H211 H211 H H 0 0.776 3.736 3.197 -MM5 H212 H212 H H 0 1.113 3.992 4.712 -MM5 H221 H221 H H 0 2.542 5.273 3.412 -MM5 H222 H222 H H 0 1.621 6.240 4.238 -MM5 H231 H231 H H 0 2.211 4.952 1.063 -MM5 H232 H232 H H 0 2.079 6.407 0.441 -MM5 H241 H241 H H 0 0.121 4.385 0.459 -MM5 H242 H242 H H 0 0.677 5.165 -0.807 -MM5 H251 H251 H H 0 -1.957 6.983 -1.144 -MM5 H252 H252 H H 0 -0.470 6.998 -1.633 -MM5 H261 H261 H H 0 -1.808 9.056 -0.645 -MM5 H262 H262 H H 0 -0.325 9.067 -1.125 -MM5 H271 H271 H H 0 0.309 8.523 1.179 -MM5 H272 H272 H H 0 -0.157 9.968 0.855 -MM5 H281 H281 H H 0 -1.445 15.878 1.045 -MM5 H282 H282 H H 0 -2.957 15.772 1.489 +MM5 NI1 NI1 NI NI 3.00 5.665 -0.274 -0.281 +MM5 NI2 NI2 NI NI 3.00 -5.652 0.263 -0.659 +MM5 C13 C13 C CH2 0 7.747 1.811 -0.850 +MM5 N14 N14 N N -1 6.312 1.718 -0.496 +MM5 C1 C1 C CH2 0 5.697 2.709 0.450 +MM5 C12 C12 C CH2 0 8.269 0.491 -1.317 +MM5 N11 N11 N N -1 7.712 -0.602 -0.506 +MM5 C10 C10 C CH2 0 8.152 -2.003 -0.772 +MM5 C9 C9 C CH2 0 7.449 -2.994 0.135 +MM5 C8 C8 C CH2 0 6.036 -3.346 -0.294 +MM5 N7 N7 N N -1 5.060 -2.224 -0.067 +MM5 C6 C6 C CH2 0 4.317 -2.144 1.196 +MM5 C5 C5 C CH2 0 3.290 -1.020 1.182 +MM5 N4 N4 N N30 0 3.589 0.101 0.245 +MM5 C3 C3 C CH2 0 3.478 1.470 0.856 +MM5 C2 C2 C CH2 0 4.761 2.049 1.448 +MM5 C4 C4 C CR16 0 -0.592 1.415 -1.419 +MM5 C7 C7 C CR16 0 0.786 1.324 -1.323 +MM5 C11 C11 C CR6 0 1.418 0.092 -1.194 +MM5 C14 C14 C CR16 0 0.621 -1.046 -1.205 +MM5 C15 C15 C CR16 0 -0.756 -0.956 -1.300 +MM5 C16 C16 C CR6 0 -1.390 0.277 -1.399 +MM5 C17 C17 C CH2 0 -2.908 0.367 -1.503 +MM5 N1 N1 N N30 0 -3.695 0.625 -0.257 +MM5 C18 C18 C CH2 0 -3.718 2.059 0.144 +MM5 C19 C19 C CH2 0 -4.679 2.925 -0.655 +MM5 N2 N2 N N -1 -5.942 2.211 -0.891 +MM5 C20 C20 C CH2 0 -7.272 2.815 -0.520 +MM5 C21 C21 C CH2 0 -8.213 1.795 0.092 +MM5 C22 C22 C CH2 0 -8.644 0.696 -0.860 +MM5 N3 N3 N N -1 -7.475 -0.061 -1.446 +MM5 C23 C23 C CH2 0 -7.623 -1.489 -1.794 +MM5 C24 C24 C CH2 0 -6.898 -2.326 -0.804 +MM5 N5 N5 N N -1 -6.217 -1.461 0.173 +MM5 C25 C25 C CH2 0 -5.256 -2.064 1.153 +MM5 C26 C26 C CH2 0 -3.813 -1.762 0.797 +MM5 C27 C27 C CH2 0 -3.403 -0.283 0.908 +MM5 C28 C28 C CH2 0 2.936 -0.019 -1.092 +MM5 H131 H131 H H 0 7.862 2.479 -1.558 +MM5 H132 H132 H H 0 8.261 2.106 -0.068 +MM5 H11 H11 H H 0 5.204 3.382 -0.060 +MM5 H12 H12 H H 0 6.398 3.185 0.940 +MM5 H121 H121 H H 0 9.248 0.482 -1.248 +MM5 H122 H122 H H 0 8.028 0.355 -2.257 +MM5 H101 H101 H H 0 9.118 -2.072 -0.632 +MM5 H102 H102 H H 0 7.980 -2.232 -1.708 +MM5 H91 H91 H H 0 7.420 -2.626 1.042 +MM5 H92 H92 H H 0 7.980 -3.816 0.175 +MM5 H81 H81 H H 0 5.745 -4.143 0.193 +MM5 H82 H82 H H 0 6.035 -3.590 -1.242 +MM5 H61 H61 H H 0 4.946 -1.996 1.930 +MM5 H62 H62 H H 0 3.859 -2.994 1.357 +MM5 H51 H51 H H 0 3.228 -0.670 2.097 +MM5 H52 H52 H H 0 2.418 -1.408 0.968 +MM5 H31 H31 H H 0 2.797 1.453 1.563 +MM5 H32 H32 H H 0 3.153 2.098 0.177 +MM5 H21 H21 H H 0 4.518 2.711 2.132 +MM5 H22 H22 H H 0 5.247 1.333 1.913 +MM5 H4 H4 H H 0 -0.998 2.265 -1.486 +MM5 H7 H7 H H 0 1.304 2.113 -1.324 +MM5 H14 H14 H H 0 1.025 -1.895 -1.123 +MM5 H15 H15 H H 0 -1.275 -1.744 -1.286 +MM5 H171 H171 H H 0 -3.235 -0.486 -1.888 +MM5 H172 H172 H H 0 -3.122 1.069 -2.171 +MM5 H181 H181 H H 0 -2.817 2.436 0.062 +MM5 H182 H182 H H 0 -3.974 2.134 1.088 +MM5 H191 H191 H H 0 -4.272 3.154 -1.514 +MM5 H192 H192 H H 0 -4.846 3.756 -0.166 +MM5 H201 H201 H H 0 -7.687 3.203 -1.317 +MM5 H202 H202 H H 0 -7.144 3.547 0.116 +MM5 H211 H211 H H 0 -9.010 2.259 0.421 +MM5 H212 H212 H H 0 -7.775 1.387 0.867 +MM5 H221 H221 H H 0 -9.173 1.088 -1.585 +MM5 H222 H222 H H 0 -9.234 0.078 -0.383 +MM5 H231 H231 H H 0 -7.256 -1.645 -2.689 +MM5 H232 H232 H H 0 -8.572 -1.738 -1.806 +MM5 H241 H241 H H 0 -6.239 -2.888 -1.265 +MM5 H242 H242 H H 0 -7.530 -2.912 -0.338 +MM5 H251 H251 H H 0 -5.380 -3.035 1.194 +MM5 H252 H252 H H 0 -5.447 -1.719 2.049 +MM5 H261 H261 H H 0 -3.645 -2.077 -0.117 +MM5 H262 H262 H H 0 -3.230 -2.291 1.383 +MM5 H271 H271 H H 0 -3.845 0.079 1.707 +MM5 H272 H272 H H 0 -2.440 -0.252 1.092 +MM5 H281 H281 H H 0 3.200 -0.892 -1.483 +MM5 H282 H282 H H 0 3.328 0.677 -1.684 loop_ _chem_comp_tree.comp_id @@ -309,14 +308,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM5 N14 NI1 SING n 1.91 0.05 1.91 0.05 -MM5 NI1 N4 SING n 1.91 0.05 1.91 0.05 -MM5 NI1 N7 SING n 1.91 0.05 1.91 0.05 -MM5 NI1 N11 SING n 1.91 0.05 1.91 0.05 -MM5 N1 NI2 SING n 2.0 0.01 2.0 0.01 -MM5 N2 NI2 SING n 2.0 0.01 2.0 0.01 -MM5 N3 NI2 SING n 2.0 0.01 2.0 0.01 -MM5 N5 NI2 SING n 2.0 0.01 2.0 0.01 +MM5 N14 NI1 SINGLE n 2.09 0.05 2.09 0.05 +MM5 NI1 N4 SINGLE n 2.09 0.05 2.09 0.05 +MM5 NI1 N7 SINGLE n 2.09 0.05 2.09 0.05 +MM5 NI1 N11 SINGLE n 2.09 0.05 2.09 0.05 +MM5 N1 NI2 SINGLE n 1.950 0.04 1.950 0.04 +MM5 N2 NI2 SINGLE n 1.950 0.04 1.950 0.04 +MM5 N3 NI2 SINGLE n 1.950 0.04 1.950 0.04 +MM5 N5 NI2 SINGLE n 1.950 0.04 1.950 0.04 MM5 C13 C12 SINGLE n 1.494 0.0200 1.494 0.0200 MM5 C13 N14 SINGLE n 1.467 0.0200 1.467 0.0200 MM5 N14 C1 SINGLE n 1.488 0.0200 1.488 0.0200 @@ -411,6 +410,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +MM5 NI1 N14 C13 109.47 5.0 +MM5 NI1 N14 C1 109.47 5.0 +MM5 NI1 N4 C5 109.47 5.0 +MM5 NI1 N4 C28 109.47 5.0 +MM5 NI1 N4 C3 109.47 5.0 +MM5 NI1 N7 C8 109.47 5.0 +MM5 NI1 N7 C6 109.47 5.0 +MM5 NI1 N11 C12 109.47 5.0 +MM5 NI1 N11 C10 109.47 5.0 +MM5 NI2 N1 C17 109.47 5.0 +MM5 NI2 N1 C18 109.47 5.0 +MM5 NI2 N1 C27 109.47 5.0 +MM5 NI2 N2 C19 109.47 5.0 +MM5 NI2 N2 C20 109.47 5.0 +MM5 NI2 N3 C22 109.47 5.0 +MM5 NI2 N3 C23 109.47 5.0 +MM5 NI2 N5 C24 109.47 5.0 +MM5 NI2 N5 C25 109.47 5.0 MM5 C12 C13 N14 110.867 1.50 MM5 C12 C13 H131 109.660 1.50 MM5 C12 C13 H132 109.660 1.50 @@ -573,12 +590,12 @@ MM5 N4 C28 H282 108.917 1.50 MM5 C11 C28 H281 108.995 1.50 MM5 C11 C28 H282 108.995 1.50 MM5 H281 C28 H282 107.886 1.50 -MM5 N14 NI1 N11 90.05 4.11 -MM5 N14 NI1 N7 180.0 5.541 -MM5 N14 NI1 N4 90.05 4.11 -MM5 N11 NI1 N7 90.05 4.11 -MM5 N11 NI1 N4 180.0 5.541 -MM5 N7 NI1 N4 90.05 4.11 +MM5 N7 NI1 N4 90.03 5.39 +MM5 N7 NI1 N11 90.03 5.39 +MM5 N7 NI1 N14 180.0 5.13 +MM5 N4 NI1 N11 180.0 5.13 +MM5 N4 NI1 N14 90.03 5.39 +MM5 N11 NI1 N14 90.03 5.39 loop_ _chem_comp_tor.comp_id @@ -590,50 +607,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM5 sp2_sp3_2 C1 N14 C13 C12 120.000 20.0 6 -MM5 sp3_sp3_1 N11 C12 C13 N14 180.000 10.0 3 -MM5 sp3_sp3_47 C6 C5 N4 C28 -60.000 10.0 3 -MM5 sp3_sp3_59 C2 C3 N4 C5 -60.000 10.0 3 -MM5 sp3_sp3_52 C11 C28 N4 C5 180.000 10.0 3 -MM5 sp3_sp3_64 C1 C2 C3 N4 180.000 10.0 3 -MM5 const_sp2_sp2_1 C16 C4 C7 C11 0.000 0.0 1 -MM5 const_sp2_sp2_4 H4 C4 C7 H7 0.000 0.0 1 -MM5 const_21 C15 C16 C4 C7 0.000 0.0 1 -MM5 const_24 C17 C16 C4 H4 0.000 0.0 1 -MM5 const_sp2_sp2_5 C14 C11 C7 C4 0.000 0.0 1 -MM5 const_sp2_sp2_8 C28 C11 C7 H7 0.000 0.0 1 -MM5 const_sp2_sp2_9 C7 C11 C14 C15 0.000 0.0 1 -MM5 const_12 C28 C11 C14 H14 0.000 0.0 1 -MM5 sp2_sp3_20 C7 C11 C28 N4 -90.000 20.0 6 -MM5 const_13 C11 C14 C15 C16 0.000 0.0 1 -MM5 const_16 H14 C14 C15 H15 0.000 0.0 1 -MM5 const_17 C14 C15 C16 C4 0.000 0.0 1 -MM5 const_20 H15 C15 C16 C17 0.000 0.0 1 -MM5 sp2_sp3_26 C4 C16 C17 N1 -90.000 20.0 6 -MM5 sp2_sp3_5 C13 N14 C1 C2 120.000 20.0 6 -MM5 sp3_sp3_73 C16 C17 N1 C18 180.000 10.0 3 -MM5 sp3_sp3_80 C19 C18 N1 C17 -60.000 10.0 3 -MM5 sp3_sp3_85 C26 C27 N1 C17 180.000 10.0 3 -MM5 sp3_sp3_91 N1 C18 C19 N2 180.000 10.0 3 -MM5 sp2_sp3_32 C20 N2 C19 C18 120.000 20.0 6 -MM5 sp2_sp3_35 C19 N2 C20 C21 120.000 20.0 6 -MM5 sp3_sp3_100 N2 C20 C21 C22 180.000 10.0 3 -MM5 sp3_sp3_109 C20 C21 C22 N3 180.000 10.0 3 -MM5 sp2_sp3_38 C23 N3 C22 C21 120.000 20.0 6 -MM5 sp2_sp3_41 C22 N3 C23 C24 120.000 20.0 6 -MM5 sp3_sp3_118 N3 C23 C24 N5 180.000 10.0 3 -MM5 sp3_sp3_10 N14 C1 C2 C3 180.000 10.0 3 -MM5 sp2_sp3_44 C25 N5 C24 C23 120.000 20.0 6 -MM5 sp2_sp3_47 C24 N5 C25 C26 120.000 20.0 6 -MM5 sp3_sp3_127 N5 C25 C26 C27 180.000 10.0 3 -MM5 sp3_sp3_136 C25 C26 C27 N1 180.000 10.0 3 -MM5 sp2_sp3_8 C10 N11 C12 C13 120.000 20.0 6 -MM5 sp2_sp3_11 C12 N11 C10 C9 120.000 20.0 6 -MM5 sp3_sp3_19 N11 C10 C9 C8 180.000 10.0 3 -MM5 sp3_sp3_28 N7 C8 C9 C10 180.000 10.0 3 -MM5 sp2_sp3_14 C6 N7 C8 C9 120.000 20.0 6 -MM5 sp2_sp3_17 C8 N7 C6 C5 120.000 20.0 6 -MM5 sp3_sp3_37 N4 C5 C6 N7 180.000 10.0 3 +MM5 sp2_sp3_1 C1 N14 C13 C12 120.000 20.0 6 +MM5 sp3_sp3_1 N11 C12 C13 N14 180.000 10.0 3 +MM5 sp3_sp3_2 C6 C5 N4 C28 -60.000 10.0 3 +MM5 sp3_sp3_3 C2 C3 N4 C5 -60.000 10.0 3 +MM5 sp3_sp3_4 C11 C28 N4 C5 180.000 10.0 3 +MM5 sp3_sp3_5 C1 C2 C3 N4 180.000 10.0 3 +MM5 const_0 C16 C4 C7 C11 0.000 0.0 1 +MM5 const_1 C17 C16 C4 C7 180.000 0.0 1 +MM5 const_2 C28 C11 C7 C4 180.000 0.0 1 +MM5 const_3 C28 C11 C14 C15 180.000 0.0 1 +MM5 sp2_sp3_2 C7 C11 C28 N4 -90.000 20.0 6 +MM5 const_4 C11 C14 C15 C16 0.000 0.0 1 +MM5 const_5 C14 C15 C16 C17 180.000 0.0 1 +MM5 sp2_sp3_3 C4 C16 C17 N1 -90.000 20.0 6 +MM5 sp2_sp3_4 C13 N14 C1 C2 120.000 20.0 6 +MM5 sp3_sp3_6 C16 C17 N1 C18 180.000 10.0 3 +MM5 sp3_sp3_7 C19 C18 N1 C17 -60.000 10.0 3 +MM5 sp3_sp3_8 C26 C27 N1 C17 180.000 10.0 3 +MM5 sp3_sp3_9 N1 C18 C19 N2 180.000 10.0 3 +MM5 sp2_sp3_5 C20 N2 C19 C18 120.000 20.0 6 +MM5 sp2_sp3_6 C19 N2 C20 C21 120.000 20.0 6 +MM5 sp3_sp3_10 N2 C20 C21 C22 180.000 10.0 3 +MM5 sp3_sp3_11 C20 C21 C22 N3 180.000 10.0 3 +MM5 sp2_sp3_7 C23 N3 C22 C21 120.000 20.0 6 +MM5 sp2_sp3_8 C22 N3 C23 C24 120.000 20.0 6 +MM5 sp3_sp3_12 N3 C23 C24 N5 180.000 10.0 3 +MM5 sp3_sp3_13 N14 C1 C2 C3 180.000 10.0 3 +MM5 sp2_sp3_9 C25 N5 C24 C23 120.000 20.0 6 +MM5 sp2_sp3_10 C24 N5 C25 C26 120.000 20.0 6 +MM5 sp3_sp3_14 N5 C25 C26 C27 180.000 10.0 3 +MM5 sp3_sp3_15 C25 C26 C27 N1 180.000 10.0 3 +MM5 sp2_sp3_11 C10 N11 C12 C13 120.000 20.0 6 +MM5 sp2_sp3_12 C12 N11 C10 C9 120.000 20.0 6 +MM5 sp3_sp3_16 N11 C10 C9 C8 180.000 10.0 3 +MM5 sp3_sp3_17 N7 C8 C9 C10 180.000 10.0 3 +MM5 sp2_sp3_13 C6 N7 C8 C9 120.000 20.0 6 +MM5 sp2_sp3_14 C8 N7 C6 C5 120.000 20.0 6 +MM5 sp3_sp3_18 N4 C5 C6 N7 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -681,14 +692,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MM5 acedrg 290 "dictionary generator" -MM5 acedrg_database 12 "data source" -MM5 rdkit 2019.09.1 "Chemoinformatics tool" -MM5 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MM5 servalcat 0.4.62 'optimization tool' +MM5 acedrg 311 'dictionary generator' +MM5 'acedrg_database' 12 'data source' +MM5 rdkit 2019.09.1 'Chemoinformatics tool' +MM5 servalcat 0.4.93 'optimization tool' +MM5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MM6.cif b/m/MM6.cif index 2a28818868..57bf3b666a 100644 --- a/m/MM6.cif +++ b/m/MM6.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MM6 MM6 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE) NON-POLYMER 34 14 . data_comp_MM6 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,41 +20,41 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MM6 NI1 NI1 NI NI 4.00 -1.645 28.986 3.417 -MM6 C13 C13 C CH2 0 0.592 29.935 1.989 -MM6 N14 N14 N N -1 -0.036 28.653 2.373 -MM6 C1 C1 C CH2 0 0.188 27.488 1.453 -MM6 C12 C12 C CH2 0 0.355 30.987 3.025 -MM6 N11 N11 N N -1 -0.894 30.731 3.767 -MM6 C10 C10 C CH2 0 -1.384 31.796 4.707 -MM6 C9 C9 C CH2 0 -2.318 31.238 5.764 -MM6 C8 C8 C CH2 0 -3.579 30.600 5.213 -MM6 N7 N7 N N -1 -3.277 29.380 4.390 -MM6 C6 C6 C CH2 0 -4.114 28.178 4.567 -MM6 C5 C5 C CH2 0 -3.797 27.148 3.532 -MM6 N4 N4 N N -1 -2.372 27.201 3.151 -MM6 C3 C3 C CH2 0 -1.893 26.192 2.150 -MM6 C2 C2 C CH2 0 -0.383 26.200 2.012 -MM6 H131 H131 H H 0 0.224 30.233 1.131 -MM6 H132 H132 H H 0 1.558 29.803 1.876 -MM6 H11 H11 H H 0 1.148 27.370 1.301 -MM6 H12 H12 H H 0 -0.219 27.674 0.582 -MM6 H121 H121 H H 0 0.303 31.865 2.589 -MM6 H122 H122 H H 0 1.106 31.003 3.653 -MM6 H101 H101 H H 0 -1.848 32.491 4.198 -MM6 H102 H102 H H 0 -0.624 32.223 5.150 -MM6 H91 H91 H H 0 -2.572 31.961 6.373 -MM6 H92 H92 H H 0 -1.834 30.572 6.293 -MM6 H81 H81 H H 0 -4.061 31.252 4.665 -MM6 H82 H82 H H 0 -4.168 30.366 5.959 -MM6 H61 H61 H H 0 -5.061 28.426 4.500 -MM6 H62 H62 H H 0 -3.959 27.805 5.460 -MM6 H51 H51 H H 0 -4.352 27.300 2.739 -MM6 H52 H52 H H 0 -4.007 26.257 3.885 -MM6 H31 H31 H H 0 -2.301 26.375 1.279 -MM6 H32 H32 H H 0 -2.182 25.297 2.421 -MM6 H21 H21 H H 0 0.015 26.034 2.891 -MM6 H22 H22 H H 0 -0.116 25.459 1.430 +MM6 NI1 NI1 NI NI 4.00 -1.649 28.961 3.430 +MM6 C13 C13 C CH2 0 0.620 29.960 1.929 +MM6 N14 N14 N N -1 -0.303 28.818 2.045 +MM6 C1 C1 C CH2 0 -0.033 27.573 1.250 +MM6 C12 C12 C CH2 0 0.418 30.904 3.056 +MM6 N11 N11 N N -1 -0.935 30.753 3.621 +MM6 C10 C10 C CH2 0 -1.354 31.693 4.717 +MM6 C9 C9 C CH2 0 -1.893 30.954 5.925 +MM6 C8 C8 C CH2 0 -3.225 30.274 5.686 +MM6 N7 N7 N N -1 -3.127 29.175 4.667 +MM6 C6 C6 C CH2 0 -3.949 27.968 4.865 +MM6 C5 C5 C CH2 0 -3.795 27.044 3.714 +MM6 N4 N4 N N -1 -2.492 27.256 3.065 +MM6 C3 C3 C CH2 0 -1.919 26.166 2.208 +MM6 C2 C2 C CH2 0 -0.426 26.322 2.009 +MM6 H131 H131 H H 0 0.461 30.422 1.079 +MM6 H132 H132 H H 0 1.547 29.638 1.934 +MM6 H11 H11 H H 0 0.918 27.519 1.024 +MM6 H12 H12 H H 0 -0.524 27.611 0.405 +MM6 H121 H121 H H 0 0.541 31.824 2.740 +MM6 H122 H122 H H 0 1.084 30.730 3.755 +MM6 H101 H101 H H 0 -2.037 32.306 4.377 +MM6 H102 H102 H H 0 -0.596 32.246 4.996 +MM6 H91 H91 H H 0 -1.989 31.587 6.666 +MM6 H92 H92 H H 0 -1.239 30.280 6.201 +MM6 H81 H81 H H 0 -3.880 30.938 5.388 +MM6 H82 H82 H H 0 -3.553 29.916 6.536 +MM6 H61 H61 H H 0 -4.891 28.223 4.959 +MM6 H62 H62 H H 0 -3.670 27.516 5.689 +MM6 H51 H51 H H 0 -4.512 27.203 3.065 +MM6 H52 H52 H H 0 -3.864 26.117 4.027 +MM6 H31 H31 H H 0 -2.366 26.166 1.337 +MM6 H32 H32 H H 0 -2.095 25.295 2.619 +MM6 H21 H21 H H 0 0.010 26.334 2.886 +MM6 H22 H22 H H 0 -0.087 25.540 1.528 loop_ _chem_comp_tree.comp_id @@ -152,10 +151,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MM6 N14 NI1 SING n 1.91 0.05 1.91 0.05 -MM6 NI1 N4 SING n 1.91 0.05 1.91 0.05 -MM6 NI1 N11 SING n 1.91 0.05 1.91 0.05 -MM6 NI1 N7 SING n 1.91 0.05 1.91 0.05 +MM6 N14 NI1 SINGLE n 1.92 0.02 1.92 0.02 +MM6 NI1 N4 SINGLE n 1.92 0.02 1.92 0.02 +MM6 NI1 N11 SINGLE n 1.92 0.02 1.92 0.02 +MM6 NI1 N7 SINGLE n 1.92 0.02 1.92 0.02 MM6 C13 N14 SINGLE n 1.467 0.0200 1.467 0.0200 MM6 C13 C12 SINGLE n 1.494 0.0200 1.494 0.0200 MM6 N14 C1 SINGLE n 1.488 0.0200 1.488 0.0200 @@ -198,6 +197,14 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +MM6 NI1 N14 C13 109.47 5.0 +MM6 NI1 N14 C1 109.47 5.0 +MM6 NI1 N4 C5 109.47 5.0 +MM6 NI1 N4 C3 109.47 5.0 +MM6 NI1 N11 C12 109.47 5.0 +MM6 NI1 N11 C10 109.47 5.0 +MM6 NI1 N7 C8 109.47 5.0 +MM6 NI1 N7 C6 109.47 5.0 MM6 N14 C13 C12 110.867 1.50 MM6 N14 C13 H131 109.354 1.50 MM6 N14 C13 H132 109.354 1.50 @@ -262,12 +269,12 @@ MM6 C1 C2 H22 108.999 1.50 MM6 C3 C2 H21 108.999 1.50 MM6 C3 C2 H22 108.999 1.50 MM6 H21 C2 H22 107.601 2.35 -MM6 N14 NI1 N11 90.05 4.11 -MM6 N14 NI1 N7 180.0 5.541 -MM6 N14 NI1 N4 90.05 4.11 -MM6 N11 NI1 N7 90.05 4.11 -MM6 N11 NI1 N4 180.0 5.541 -MM6 N7 NI1 N4 90.05 4.11 +MM6 N14 NI1 N11 89.74 4.78 +MM6 N14 NI1 N7 176.81 16.21 +MM6 N14 NI1 N4 89.74 4.78 +MM6 N11 NI1 N7 89.74 4.78 +MM6 N11 NI1 N4 176.81 16.21 +MM6 N7 NI1 N4 89.74 4.78 loop_ _chem_comp_tor.comp_id @@ -279,34 +286,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MM6 sp2_sp3_2 C1 N14 C13 C12 120.000 20.0 6 -MM6 sp3_sp3_1 N11 C12 C13 N14 180.000 10.0 3 -MM6 sp2_sp3_20 C3 N4 C5 C6 120.000 20.0 6 -MM6 sp2_sp3_23 C5 N4 C3 C2 120.000 20.0 6 -MM6 sp3_sp3_46 C1 C2 C3 N4 180.000 10.0 3 -MM6 sp2_sp3_5 C13 N14 C1 C2 120.000 20.0 6 -MM6 sp3_sp3_10 N14 C1 C2 C3 180.000 10.0 3 -MM6 sp2_sp3_8 C10 N11 C12 C13 120.000 20.0 6 -MM6 sp2_sp3_11 C12 N11 C10 C9 120.000 20.0 6 -MM6 sp3_sp3_19 N11 C10 C9 C8 180.000 10.0 3 -MM6 sp3_sp3_28 N7 C8 C9 C10 180.000 10.0 3 -MM6 sp2_sp3_14 C6 N7 C8 C9 120.000 20.0 6 -MM6 sp2_sp3_17 C8 N7 C6 C5 120.000 20.0 6 -MM6 sp3_sp3_37 N4 C5 C6 N7 180.000 10.0 3 +MM6 sp2_sp3_1 C1 N14 C13 C12 120.000 20.0 6 +MM6 sp3_sp3_1 N11 C12 C13 N14 180.000 10.0 3 +MM6 sp2_sp3_2 C3 N4 C5 C6 120.000 20.0 6 +MM6 sp2_sp3_3 C5 N4 C3 C2 120.000 20.0 6 +MM6 sp3_sp3_2 C1 C2 C3 N4 180.000 10.0 3 +MM6 sp2_sp3_4 C13 N14 C1 C2 120.000 20.0 6 +MM6 sp3_sp3_3 N14 C1 C2 C3 180.000 10.0 3 +MM6 sp2_sp3_5 C10 N11 C12 C13 120.000 20.0 6 +MM6 sp2_sp3_6 C12 N11 C10 C9 120.000 20.0 6 +MM6 sp3_sp3_4 N11 C10 C9 C8 180.000 10.0 3 +MM6 sp3_sp3_5 N7 C8 C9 C10 180.000 10.0 3 +MM6 sp2_sp3_7 C6 N7 C8 C9 120.000 20.0 6 +MM6 sp2_sp3_8 C8 N7 C6 C5 120.000 20.0 6 +MM6 sp3_sp3_6 N4 C5 C6 N7 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MM6 acedrg 290 "dictionary generator" -MM6 acedrg_database 12 "data source" -MM6 rdkit 2019.09.1 "Chemoinformatics tool" -MM6 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MM6 servalcat 0.4.62 'optimization tool' +MM6 acedrg 311 'dictionary generator' +MM6 'acedrg_database' 12 'data source' +MM6 rdkit 2019.09.1 'Chemoinformatics tool' +MM6 servalcat 0.4.93 'optimization tool' +MM6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MMC.cif b/m/MMC.cif index 0a47c7e673..5b80485bcf 100644 --- a/m/MMC.cif +++ b/m/MMC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MMC MMC "METHYL MERCURY ION" NON-POLYMER 4 1 . data_comp_MMC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,11 +20,11 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MMC HG HG HG HG 1.00 -2.163 10.937 24.359 -MMC C C C CH3 -1 -1.490 11.538 26.233 -MMC H1 H1 H H 0 -2.231 11.717 26.791 -MMC H2 H2 H H 0 -0.966 12.320 26.144 -MMC H3 H3 H H 0 -0.966 10.850 26.615 +MMC HG HG HG HG 1.00 -2.225 10.887 24.331 +MMC C C C CH3 -1 -1.476 11.586 26.107 +MMC H1 H1 H H 0 -2.190 11.812 26.683 +MMC H2 H2 H H 0 -0.946 12.352 25.946 +MMC H3 H3 H H 0 -0.946 10.916 26.511 loop_ _chem_comp_tree.comp_id @@ -58,7 +57,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MMC HG C SING n 2.08 0.06 2.08 0.06 +MMC HG C SINGLE n 2.05 0.2 2.05 0.2 MMC C H1 SINGLE n 1.092 0.0100 0.945 0.0129 MMC C H2 SINGLE n 1.092 0.0100 0.945 0.0129 MMC C H3 SINGLE n 1.092 0.0100 0.945 0.0129 @@ -82,14 +81,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MMC acedrg 287 "dictionary generator" -MMC acedrg_database 12 "data source" -MMC rdkit 2019.09.1 "Chemoinformatics tool" -MMC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MMC servalcat 0.4.62 'optimization tool' +MMC acedrg 311 'dictionary generator' +MMC 'acedrg_database' 12 'data source' +MMC rdkit 2019.09.1 'Chemoinformatics tool' +MMC servalcat 0.4.93 'optimization tool' +MMC metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MNH.cif b/m/MNH.cif index e329de5723..01cc0c22d8 100644 --- a/m/MNH.cif +++ b/m/MNH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MNH MNH "MANGANESE PROTOPORPHYRIN IX" NON-POLYMER 72 42 . data_comp_MNH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNH MN MN MN MN 2.00 21.473 46.030 185.694 -MNH CHA CHA C C1 0 23.247 44.767 183.118 -MNH CHB CHB C C1 0 19.432 47.659 183.528 -MNH CHC CHC C C1 0 20.169 47.746 188.307 -MNH CHD CHD C C1 0 22.903 43.785 187.813 -MNH NA NA N NRD5 -1 21.323 46.156 183.613 -MNH C1A C1A C CR5 0 22.254 45.687 182.748 -MNH C2A C2A C CR5 0 22.030 46.246 181.504 -MNH C3A C3A C CR5 0 20.939 47.061 181.619 -MNH C4A C4A C CR5 0 20.499 46.979 182.919 -MNH CMA CMA C CH3 0 20.342 47.883 180.505 -MNH CAA CAA C CH2 0 22.842 45.999 180.258 -MNH CBA CBA C CH2 0 22.375 44.804 179.431 -MNH CGA CGA C C 0 23.071 44.659 178.081 -MNH O1A O1A O OC -1 24.127 43.994 178.035 -MNH O2A O2A O O 0 22.550 45.213 177.091 -MNH NB NB N NRD5 0 20.005 47.503 185.878 -MNH C1B C1B C CR5 0 19.251 48.018 184.876 -MNH C2B C2B C CR5 0 18.353 48.942 185.405 -MNH C3B C3B C CR5 0 18.538 48.978 186.807 -MNH C4B C4B C CR5 0 19.599 48.109 187.062 -MNH CMB CMB C CH3 0 17.338 49.761 184.653 -MNH CAB CAB C C1 0 17.778 49.876 187.717 -MNH CBB CBB C C2 0 18.098 50.455 188.850 -MNH NC NC N NRD5 -1 21.499 45.789 187.770 -MNH C1C C1C C CR5 0 20.992 46.664 188.672 -MNH C2C C2C C CR5 0 21.402 46.296 189.953 -MNH C3C C3C C CR5 0 22.192 45.127 189.841 -MNH C4C C4C C CR5 0 22.245 44.850 188.475 -MNH CMC CMC C CH3 0 21.081 46.995 191.248 -MNH CAC CAC C C1 0 22.859 44.453 190.988 -MNH CBC CBC C C2 0 23.951 43.728 191.067 -MNH ND ND N NRD5 0 22.910 44.523 185.509 -MNH C1D C1D C CR5 0 23.243 43.614 186.460 -MNH C2D C2D C CR5 0 23.923 42.575 185.865 -MNH C3D C3D C CR5 0 24.023 42.861 184.532 -MNH C4D C4D C CR5 0 23.414 44.084 184.331 -MNH CMD CMD C CH3 0 24.479 41.343 186.531 -MNH CAD CAD C CH2 0 24.686 42.013 183.476 -MNH CBD CBD C CH2 0 26.167 42.308 183.256 -MNH CGD CGD C C 0 26.806 41.514 182.120 -MNH O1D O1D O O 0 27.231 40.367 182.374 -MNH O2D O2D O OC -1 26.871 42.050 180.994 -MNH HHA HHA H H 0 23.836 44.501 182.427 -MNH HHB HHB H H 0 18.797 48.018 182.927 -MNH HHC HHC H H 0 19.899 48.297 189.025 -MNH HHD HHD H H 0 23.204 43.105 188.397 -MNH HMA1 HMA1 H H 0 19.438 48.149 180.731 -MNH HMA2 HMA2 H H 0 20.314 47.360 179.687 -MNH HMA3 HMA3 H H 0 20.883 48.676 180.360 -MNH HAA1 HAA1 H H 0 23.782 45.857 180.506 -MNH HAA2 HAA2 H H 0 22.829 46.799 179.689 -MNH HBA1 HBA1 H H 0 21.405 44.885 179.277 -MNH HBA2 HBA2 H H 0 22.524 43.981 179.951 -MNH HMB1 HMB1 H H 0 16.496 49.766 185.134 -MNH HMB2 HMB2 H H 0 17.189 49.387 183.771 -MNH HMB3 HMB3 H H 0 17.660 50.673 184.562 -MNH HAB HAB H H 0 16.932 50.154 187.405 -MNH HBB1 HBB1 H H 0 17.474 51.012 189.285 -MNH HBB2 HBB2 H H 0 18.945 50.309 189.236 -MNH HMC1 HMC1 H H 0 20.908 46.340 191.943 -MNH HMC2 HMC2 H H 0 20.292 47.549 191.144 -MNH HMC3 HMC3 H H 0 21.831 47.552 191.512 -MNH HAC HAC H H 0 22.486 44.624 191.838 -MNH HBC1 HBC1 H H 0 24.230 43.390 191.902 -MNH HBC2 HBC2 H H 0 24.451 43.535 190.292 -MNH HMD1 HMD1 H H 0 24.240 40.555 186.017 -MNH HMD2 HMD2 H H 0 24.118 41.251 187.426 -MNH HMD3 HMD3 H H 0 25.446 41.410 186.582 -MNH HAD1 HAD1 H H 0 24.216 42.138 182.622 -MNH HAD2 HAD2 H H 0 24.585 41.063 183.703 -MNH HBD1 HBD1 H H 0 26.656 42.114 184.089 -MNH HBD2 HBD2 H H 0 26.275 43.268 183.066 +MNH MN MN MN MN 2.00 21.527 46.001 185.649 +MNH CHA CHA C C1 0 23.063 44.489 183.003 +MNH CHB CHB C C1 0 19.939 48.126 183.497 +MNH CHC CHC C C1 0 19.958 47.484 188.297 +MNH CHD CHD C C1 0 23.152 43.883 187.789 +MNH NA NA N NRD5 -1 21.504 46.268 183.564 +MNH C1A C1A C CR5 0 22.203 45.543 182.656 +MNH C2A C2A C CR5 0 21.921 46.016 181.388 +MNH C3A C3A C CR5 0 21.028 47.042 181.529 +MNH C4A C4A C CR5 0 20.786 47.193 182.874 +MNH CMA CMA C CH3 0 20.440 47.858 180.405 +MNH CAA CAA C CH2 0 22.485 45.488 180.093 +MNH CBA CBA C CH2 0 21.698 44.321 179.502 +MNH CGA CGA C C 0 22.059 43.979 178.059 +MNH O1A O1A O OC -1 23.056 43.254 177.861 +MNH O2A O2A O O 0 21.338 44.442 177.150 +MNH NB NB N NRD5 1 20.149 47.579 185.852 +MNH C1B C1B C CR5 0 19.611 48.317 184.852 +MNH C2B C2B C CR5 0 18.718 49.251 185.382 +MNH C3B C3B C CR5 0 18.690 49.069 186.792 +MNH C4B C4B C CR5 0 19.600 48.042 187.042 +MNH CMB CMB C CH3 0 17.902 50.246 184.602 +MNH CAB CAB C C1 0 17.932 49.804 187.851 +MNH CBB CBB C C2 0 17.243 50.924 187.888 +MNH NC NC N NRD5 -1 21.545 45.726 187.747 +MNH C1C C1C C CR5 0 20.828 46.436 188.651 +MNH C2C C2C C CR5 0 21.098 45.961 189.934 +MNH C3C C3C C CR5 0 22.026 44.896 189.823 +MNH C4C C4C C CR5 0 22.288 44.785 188.456 +MNH CMC CMC C CH3 0 20.514 46.463 191.228 +MNH CAC CAC C C1 0 22.564 44.150 191.004 +MNH CBC CBC C C2 0 23.320 43.087 191.156 +MNH ND ND N NRD5 1 22.899 44.424 185.432 +MNH C1D C1D C CR5 0 23.441 43.676 186.428 +MNH C2D C2D C CR5 0 24.274 42.728 185.877 +MNH C3D C3D C CR5 0 24.249 42.899 184.521 +MNH C4D C4D C CR5 0 23.397 43.955 184.258 +MNH CMD CMD C CH3 0 25.086 41.689 186.609 +MNH CAD CAD C CH2 0 25.020 42.099 183.500 +MNH CBD CBD C CH2 0 26.379 42.696 183.146 +MNH CGD CGD C C 0 27.037 42.092 181.909 +MNH O1D O1D O O 0 27.666 41.022 182.044 +MNH O2D O2D O OC -1 26.914 42.699 180.825 +MNH HHA HHA H H 0 23.489 44.072 182.269 +MNH HHB HHB H H 0 19.538 48.745 182.905 +MNH HHC HHC H H 0 19.548 47.913 189.032 +MNH HHD HHD H H 0 23.649 43.341 188.379 +MNH HMA1 HMA1 H H 0 19.567 48.195 180.660 +MNH HMA2 HMA2 H H 0 20.337 47.309 179.612 +MNH HMA3 HMA3 H H 0 21.027 48.605 180.204 +MNH HAA1 HAA1 H H 0 23.413 45.199 180.235 +MNH HAA2 HAA2 H H 0 22.523 46.209 179.428 +MNH HBA1 HBA1 H H 0 20.737 44.533 179.543 +MNH HBA2 HBA2 H H 0 21.849 43.523 180.060 +MNH HMB1 HMB1 H H 0 17.055 50.397 185.051 +MNH HMB2 HMB2 H H 0 17.723 49.907 183.711 +MNH HMB3 HMB3 H H 0 18.386 51.085 184.537 +MNH HAB HAB H H 0 17.904 49.375 188.691 +MNH HBB1 HBB1 H H 0 16.806 51.177 188.685 +MNH HBB2 HBB2 H H 0 17.207 51.489 187.136 +MNH HMC1 HMC1 H H 0 20.331 45.717 191.820 +MNH HMC2 HMC2 H H 0 19.683 46.934 191.063 +MNH HMC3 HMC3 H H 0 21.144 47.065 191.657 +MNH HAC HAC H H 0 22.340 44.514 191.846 +MNH HBC1 HBC1 H H 0 23.559 42.804 192.024 +MNH HBC2 HBC2 H H 0 23.609 42.595 190.408 +MNH HMD1 HMD1 H H 0 25.045 40.842 186.137 +MNH HMD2 HMD2 H H 0 24.737 41.558 187.504 +MNH HMD3 HMD3 H H 0 26.010 41.980 186.665 +MNH HAD1 HAD1 H H 0 24.488 42.021 182.677 +MNH HAD2 HAD2 H H 0 25.153 41.182 183.823 +MNH HBD1 HBD1 H H 0 26.986 42.578 183.913 +MNH HBD2 HBD2 H H 0 26.271 43.665 183.002 loop_ _chem_comp_tree.comp_id @@ -270,10 +269,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNH MN NA SING n 1.98 0.1 1.98 0.1 -MNH MN NB SING n 1.98 0.1 1.98 0.1 -MNH MN NC SING n 1.98 0.1 1.98 0.1 -MNH MN ND SING n 1.98 0.1 1.98 0.1 +MNH MN NA SINGLE n 1.98 0.1 1.98 0.1 +MNH MN NB SINGLE n 1.98 0.1 1.98 0.1 +MNH MN NC SINGLE n 1.98 0.1 1.98 0.1 +MNH MN ND SINGLE n 1.98 0.1 1.98 0.1 MNH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 MNH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 MNH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -358,142 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MNH C1A CHA C4D 124.237 3.00 -MNH C1A CHA HHA 117.882 3.00 -MNH C4D CHA HHA 117.882 3.00 -MNH C4A CHB C1B 124.237 3.00 -MNH C4A CHB HHB 117.882 3.00 -MNH C1B CHB HHB 117.882 3.00 -MNH C4B CHC C1C 124.237 3.00 -MNH C4B CHC HHC 117.882 3.00 -MNH C1C CHC HHC 117.882 3.00 -MNH C4C CHD C1D 124.237 3.00 -MNH C4C CHD HHD 117.882 3.00 -MNH C1D CHD HHD 117.882 3.00 -MNH C1A NA C4A 105.249 3.00 -MNH CHA C1A NA 122.751 3.00 -MNH CHA C1A C2A 128.506 3.00 -MNH NA C1A C2A 108.743 1.50 -MNH C1A C2A C3A 108.632 3.00 -MNH C1A C2A CAA 125.377 3.00 -MNH C3A C2A CAA 125.990 1.50 -MNH C2A C3A C4A 108.632 3.00 -MNH C2A C3A CMA 124.744 3.00 -MNH C4A C3A CMA 126.624 1.50 -MNH CHB C4A NA 122.751 3.00 -MNH CHB C4A C3A 128.506 3.00 -MNH NA C4A C3A 108.743 1.50 -MNH C3A CMA HMA1 109.572 1.50 -MNH C3A CMA HMA2 109.572 1.50 -MNH C3A CMA HMA3 109.572 1.50 -MNH HMA1 CMA HMA2 109.322 1.87 -MNH HMA1 CMA HMA3 109.322 1.87 -MNH HMA2 CMA HMA3 109.322 1.87 -MNH C2A CAA CBA 113.932 3.00 -MNH C2A CAA HAA1 109.001 1.50 -MNH C2A CAA HAA2 109.001 1.50 -MNH CBA CAA HAA1 108.631 1.50 -MNH CBA CAA HAA2 108.631 1.50 -MNH HAA1 CAA HAA2 107.419 2.31 -MNH CAA CBA CGA 114.716 3.00 -MNH CAA CBA HBA1 108.790 1.50 -MNH CAA CBA HBA2 108.790 1.50 -MNH CGA CBA HBA1 108.586 1.50 -MNH CGA CBA HBA2 108.586 1.50 -MNH HBA1 CBA HBA2 107.505 1.50 -MNH CBA CGA O1A 117.968 3.00 -MNH CBA CGA O2A 117.968 3.00 -MNH O1A CGA O2A 124.063 1.82 -MNH C1B NB C4B 105.796 3.00 -MNH CHB C1B NB 122.477 3.00 -MNH CHB C1B C2B 128.232 3.00 -MNH NB C1B C2B 109.291 1.50 -MNH C1B C2B C3B 108.186 3.00 -MNH C1B C2B CMB 126.778 1.50 -MNH C3B C2B CMB 125.036 3.00 -MNH C2B C3B C4B 107.432 3.00 -MNH C2B C3B CAB 125.770 3.00 -MNH C4B C3B CAB 126.798 3.00 -MNH CHC C4B NB 121.757 3.00 -MNH CHC C4B C3B 128.949 3.00 -MNH NB C4B C3B 109.294 2.29 -MNH C2B CMB HMB1 109.572 1.50 -MNH C2B CMB HMB2 109.572 1.50 -MNH C2B CMB HMB3 109.572 1.50 -MNH HMB1 CMB HMB2 109.322 1.87 -MNH HMB1 CMB HMB3 109.322 1.87 -MNH HMB2 CMB HMB3 109.322 1.87 -MNH C3B CAB CBB 127.109 3.00 -MNH C3B CAB HAB 116.019 1.61 -MNH CBB CAB HAB 116.872 2.59 -MNH CAB CBB HBB1 119.970 1.50 -MNH CAB CBB HBB2 119.970 1.50 -MNH HBB1 CBB HBB2 120.061 1.50 -MNH C1C NC C4C 105.796 3.00 -MNH CHC C1C NC 122.477 3.00 -MNH CHC C1C C2C 128.232 3.00 -MNH NC C1C C2C 109.291 1.50 -MNH C1C C2C C3C 108.186 3.00 -MNH C1C C2C CMC 126.778 1.50 -MNH C3C C2C CMC 125.036 3.00 -MNH C2C C3C C4C 107.432 3.00 -MNH C2C C3C CAC 125.770 3.00 -MNH C4C C3C CAC 126.798 3.00 -MNH CHD C4C NC 121.757 3.00 -MNH CHD C4C C3C 128.949 3.00 -MNH NC C4C C3C 109.294 2.29 -MNH C2C CMC HMC1 109.572 1.50 -MNH C2C CMC HMC2 109.572 1.50 -MNH C2C CMC HMC3 109.572 1.50 -MNH HMC1 CMC HMC2 109.322 1.87 -MNH HMC1 CMC HMC3 109.322 1.87 -MNH HMC2 CMC HMC3 109.322 1.87 -MNH C3C CAC CBC 127.109 3.00 -MNH C3C CAC HAC 116.019 1.61 -MNH CBC CAC HAC 116.872 2.59 -MNH CAC CBC HBC1 119.970 1.50 -MNH CAC CBC HBC2 119.970 1.50 -MNH HBC1 CBC HBC2 120.061 1.50 -MNH C1D ND C4D 105.249 3.00 -MNH CHD C1D ND 122.751 3.00 -MNH CHD C1D C2D 128.506 3.00 -MNH ND C1D C2D 108.743 1.50 -MNH C1D C2D C3D 108.632 3.00 -MNH C1D C2D CMD 126.624 1.50 -MNH C3D C2D CMD 124.744 3.00 -MNH C2D C3D C4D 108.632 3.00 -MNH C2D C3D CAD 125.990 1.50 -MNH C4D C3D CAD 125.377 3.00 -MNH CHA C4D ND 122.751 3.00 -MNH CHA C4D C3D 128.506 3.00 -MNH ND C4D C3D 108.743 1.50 -MNH C2D CMD HMD1 109.572 1.50 -MNH C2D CMD HMD2 109.572 1.50 -MNH C2D CMD HMD3 109.572 1.50 -MNH HMD1 CMD HMD2 109.322 1.87 -MNH HMD1 CMD HMD3 109.322 1.87 -MNH HMD2 CMD HMD3 109.322 1.87 -MNH C3D CAD CBD 113.932 3.00 -MNH C3D CAD HAD1 109.001 1.50 -MNH C3D CAD HAD2 109.001 1.50 -MNH CBD CAD HAD1 108.631 1.50 -MNH CBD CAD HAD2 108.631 1.50 -MNH HAD1 CAD HAD2 107.419 2.31 -MNH CAD CBD CGD 114.716 3.00 -MNH CAD CBD HBD1 108.790 1.50 -MNH CAD CBD HBD2 108.790 1.50 -MNH CGD CBD HBD1 108.586 1.50 -MNH CGD CBD HBD2 108.586 1.50 -MNH HBD1 CBD HBD2 107.505 1.50 -MNH CBD CGD O1D 117.968 3.00 -MNH CBD CGD O2D 117.968 3.00 -MNH O1D CGD O2D 124.063 1.82 -MNH NB MN NA 90.0 5.0 -MNH NB MN ND 180.0 5.0 -MNH NB MN NC 90.0 5.0 -MNH NA MN ND 90.0 5.0 -MNH NA MN NC 180.0 5.0 -MNH ND MN NC 90.0 5.0 +MNH MN NA C1A 127.3755 5.0 +MNH MN NA C4A 127.3755 5.0 +MNH MN NB C1B 127.1020 5.0 +MNH MN NB C4B 127.1020 5.0 +MNH MN NC C1C 127.1020 5.0 +MNH MN NC C4C 127.1020 5.0 +MNH MN ND C1D 127.3755 5.0 +MNH MN ND C4D 127.3755 5.0 +MNH C1A CHA C4D 124.237 3.00 +MNH C1A CHA HHA 117.882 3.00 +MNH C4D CHA HHA 117.882 3.00 +MNH C4A CHB C1B 124.237 3.00 +MNH C4A CHB HHB 117.882 3.00 +MNH C1B CHB HHB 117.882 3.00 +MNH C4B CHC C1C 124.237 3.00 +MNH C4B CHC HHC 117.882 3.00 +MNH C1C CHC HHC 117.882 3.00 +MNH C4C CHD C1D 124.237 3.00 +MNH C4C CHD HHD 117.882 3.00 +MNH C1D CHD HHD 117.882 3.00 +MNH C1A NA C4A 105.249 3.00 +MNH CHA C1A NA 122.751 3.00 +MNH CHA C1A C2A 128.506 3.00 +MNH NA C1A C2A 108.743 1.50 +MNH C1A C2A C3A 108.632 3.00 +MNH C1A C2A CAA 125.377 3.00 +MNH C3A C2A CAA 125.990 1.50 +MNH C2A C3A C4A 108.632 3.00 +MNH C2A C3A CMA 124.744 3.00 +MNH C4A C3A CMA 126.624 1.50 +MNH CHB C4A NA 122.751 3.00 +MNH CHB C4A C3A 128.506 3.00 +MNH NA C4A C3A 108.743 1.50 +MNH C3A CMA HMA1 109.572 1.50 +MNH C3A CMA HMA2 109.572 1.50 +MNH C3A CMA HMA3 109.572 1.50 +MNH HMA1 CMA HMA2 109.322 1.87 +MNH HMA1 CMA HMA3 109.322 1.87 +MNH HMA2 CMA HMA3 109.322 1.87 +MNH C2A CAA CBA 113.932 3.00 +MNH C2A CAA HAA1 109.001 1.50 +MNH C2A CAA HAA2 109.001 1.50 +MNH CBA CAA HAA1 108.631 1.50 +MNH CBA CAA HAA2 108.631 1.50 +MNH HAA1 CAA HAA2 107.419 2.31 +MNH CAA CBA CGA 114.716 3.00 +MNH CAA CBA HBA1 108.790 1.50 +MNH CAA CBA HBA2 108.790 1.50 +MNH CGA CBA HBA1 108.586 1.50 +MNH CGA CBA HBA2 108.586 1.50 +MNH HBA1 CBA HBA2 107.505 1.50 +MNH CBA CGA O1A 117.968 3.00 +MNH CBA CGA O2A 117.968 3.00 +MNH O1A CGA O2A 124.063 1.82 +MNH C1B NB C4B 105.796 3.00 +MNH CHB C1B NB 122.477 3.00 +MNH CHB C1B C2B 128.232 3.00 +MNH NB C1B C2B 109.291 1.50 +MNH C1B C2B C3B 108.186 3.00 +MNH C1B C2B CMB 126.778 1.50 +MNH C3B C2B CMB 125.036 3.00 +MNH C2B C3B C4B 107.432 3.00 +MNH C2B C3B CAB 125.770 3.00 +MNH C4B C3B CAB 126.798 3.00 +MNH CHC C4B NB 121.757 3.00 +MNH CHC C4B C3B 128.949 3.00 +MNH NB C4B C3B 109.294 2.29 +MNH C2B CMB HMB1 109.572 1.50 +MNH C2B CMB HMB2 109.572 1.50 +MNH C2B CMB HMB3 109.572 1.50 +MNH HMB1 CMB HMB2 109.322 1.87 +MNH HMB1 CMB HMB3 109.322 1.87 +MNH HMB2 CMB HMB3 109.322 1.87 +MNH C3B CAB CBB 127.109 3.00 +MNH C3B CAB HAB 116.019 1.61 +MNH CBB CAB HAB 116.872 2.59 +MNH CAB CBB HBB1 119.970 1.50 +MNH CAB CBB HBB2 119.970 1.50 +MNH HBB1 CBB HBB2 120.061 1.50 +MNH C1C NC C4C 105.796 3.00 +MNH CHC C1C NC 122.477 3.00 +MNH CHC C1C C2C 128.232 3.00 +MNH NC C1C C2C 109.291 1.50 +MNH C1C C2C C3C 108.186 3.00 +MNH C1C C2C CMC 126.778 1.50 +MNH C3C C2C CMC 125.036 3.00 +MNH C2C C3C C4C 107.432 3.00 +MNH C2C C3C CAC 125.770 3.00 +MNH C4C C3C CAC 126.798 3.00 +MNH CHD C4C NC 121.757 3.00 +MNH CHD C4C C3C 128.949 3.00 +MNH NC C4C C3C 109.294 2.29 +MNH C2C CMC HMC1 109.572 1.50 +MNH C2C CMC HMC2 109.572 1.50 +MNH C2C CMC HMC3 109.572 1.50 +MNH HMC1 CMC HMC2 109.322 1.87 +MNH HMC1 CMC HMC3 109.322 1.87 +MNH HMC2 CMC HMC3 109.322 1.87 +MNH C3C CAC CBC 127.109 3.00 +MNH C3C CAC HAC 116.019 1.61 +MNH CBC CAC HAC 116.872 2.59 +MNH CAC CBC HBC1 119.970 1.50 +MNH CAC CBC HBC2 119.970 1.50 +MNH HBC1 CBC HBC2 120.061 1.50 +MNH C1D ND C4D 105.249 3.00 +MNH CHD C1D ND 122.751 3.00 +MNH CHD C1D C2D 128.506 3.00 +MNH ND C1D C2D 108.743 1.50 +MNH C1D C2D C3D 108.632 3.00 +MNH C1D C2D CMD 126.624 1.50 +MNH C3D C2D CMD 124.744 3.00 +MNH C2D C3D C4D 108.632 3.00 +MNH C2D C3D CAD 125.990 1.50 +MNH C4D C3D CAD 125.377 3.00 +MNH CHA C4D ND 122.751 3.00 +MNH CHA C4D C3D 128.506 3.00 +MNH ND C4D C3D 108.743 1.50 +MNH C2D CMD HMD1 109.572 1.50 +MNH C2D CMD HMD2 109.572 1.50 +MNH C2D CMD HMD3 109.572 1.50 +MNH HMD1 CMD HMD2 109.322 1.87 +MNH HMD1 CMD HMD3 109.322 1.87 +MNH HMD2 CMD HMD3 109.322 1.87 +MNH C3D CAD CBD 113.932 3.00 +MNH C3D CAD HAD1 109.001 1.50 +MNH C3D CAD HAD2 109.001 1.50 +MNH CBD CAD HAD1 108.631 1.50 +MNH CBD CAD HAD2 108.631 1.50 +MNH HAD1 CAD HAD2 107.419 2.31 +MNH CAD CBD CGD 114.716 3.00 +MNH CAD CBD HBD1 108.790 1.50 +MNH CAD CBD HBD2 108.790 1.50 +MNH CGD CBD HBD1 108.586 1.50 +MNH CGD CBD HBD2 108.586 1.50 +MNH HBD1 CBD HBD2 107.505 1.50 +MNH CBD CGD O1D 117.968 3.00 +MNH CBD CGD O2D 117.968 3.00 +MNH O1D CGD O2D 124.063 1.82 +MNH NB MN NA 90.0 5.0 +MNH NB MN ND 180.0 5.0 +MNH NB MN NC 90.0 5.0 +MNH NA MN ND 90.0 5.0 +MNH NA MN NC 180.0 5.0 +MNH ND MN NC 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -505,78 +512,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNH sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -MNH sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -MNH sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -MNH sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -MNH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -MNH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -MNH const_15 C2B C1B NB C4B 0.000 0.0 1 -MNH const_91 C3B C4B NB C1B 0.000 0.0 1 -MNH const_17 NB C1B C2B C3B 0.000 0.0 1 -MNH const_20 CHB C1B C2B CMB 0.000 0.0 1 -MNH const_21 C1B C2B C3B C4B 0.000 0.0 1 -MNH const_24 CMB C2B C3B CAB 0.000 0.0 1 -MNH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -MNH const_25 C2B C3B C4B NB 0.000 0.0 1 -MNH const_28 CAB C3B C4B CHC 0.000 0.0 1 -MNH sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -MNH sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -MNH sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -MNH sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -MNH sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -MNH sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -MNH sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -MNH sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -MNH const_29 C2C C1C NC C4C 0.000 0.0 1 -MNH const_101 C3C C4C NC C1C 0.000 0.0 1 -MNH const_31 NC C1C C2C C3C 0.000 0.0 1 -MNH const_34 CHC C1C C2C CMC 0.000 0.0 1 -MNH const_35 C1C C2C C3C C4C 0.000 0.0 1 -MNH const_38 CMC C2C C3C CAC 0.000 0.0 1 -MNH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -MNH const_39 C2C C3C C4C NC 0.000 0.0 1 -MNH const_42 CAC C3C C4C CHD 0.000 0.0 1 -MNH sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -MNH sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -MNH sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -MNH sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -MNH sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -MNH sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -MNH sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -MNH sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -MNH const_43 C2D C1D ND C4D 0.000 0.0 1 -MNH const_111 C3D C4D ND C1D 0.000 0.0 1 -MNH const_45 ND C1D C2D C3D 0.000 0.0 1 -MNH const_48 CHD C1D C2D CMD 0.000 0.0 1 -MNH const_49 C1D C2D C3D C4D 0.000 0.0 1 -MNH const_52 CMD C2D C3D CAD 0.000 0.0 1 -MNH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -MNH const_53 C2D C3D C4D ND 0.000 0.0 1 -MNH const_56 CAD C3D C4D CHA 0.000 0.0 1 -MNH sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -MNH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -MNH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -MNH sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -MNH sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -MNH sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -MNH sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -MNH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -MNH const_89 C3A C4A NA C1A 0.000 0.0 1 -MNH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -MNH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -MNH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -MNH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -MNH const_10 CAA C2A C3A CMA 0.000 0.0 1 -MNH const_11 C2A C3A C4A NA 0.000 0.0 1 -MNH const_14 CMA C3A C4A CHB 0.000 0.0 1 -MNH sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +MNH sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +MNH sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +MNH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +MNH sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +MNH const_0 CHB C1B NB C4B 180.000 0.0 1 +MNH const_1 CHC C4B NB C1B 180.000 0.0 1 +MNH const_2 CHB C1B C2B CMB 0.000 0.0 1 +MNH const_3 CMB C2B C3B CAB 0.000 0.0 1 +MNH sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +MNH const_4 CAB C3B C4B CHC 0.000 0.0 1 +MNH sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +MNH sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +MNH sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +MNH sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +MNH const_5 CHC C1C NC C4C 180.000 0.0 1 +MNH const_6 CHD C4C NC C1C 180.000 0.0 1 +MNH const_7 CHC C1C C2C CMC 0.000 0.0 1 +MNH const_8 CMC C2C C3C CAC 0.000 0.0 1 +MNH sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +MNH const_9 CAC C3C C4C CHD 0.000 0.0 1 +MNH sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +MNH sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +MNH sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +MNH sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +MNH const_10 CHD C1D ND C4D 180.000 0.0 1 +MNH const_11 CHA C4D ND C1D 180.000 0.0 1 +MNH const_12 CHD C1D C2D CMD 0.000 0.0 1 +MNH const_13 CMD C2D C3D CAD 0.000 0.0 1 +MNH sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +MNH const_14 CAD C3D C4D CHA 0.000 0.0 1 +MNH sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +MNH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +MNH sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +MNH sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +MNH sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +MNH const_15 CHA C1A NA C4A 180.000 0.0 1 +MNH const_16 CHB C4A NA C1A 180.000 0.0 1 +MNH const_17 CHA C1A C2A CAA 0.000 0.0 1 +MNH sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +MNH const_18 CAA C2A C3A CMA 0.000 0.0 1 +MNH const_19 CMA C3A C4A CHB 0.000 0.0 1 +MNH sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MNH plan-15 MN 0.060 +MNH plan-15 NA 0.060 +MNH plan-15 C1A 0.060 +MNH plan-15 C4A 0.060 +MNH plan-16 MN 0.060 +MNH plan-16 NB 0.060 +MNH plan-16 C1B 0.060 +MNH plan-16 C4B 0.060 +MNH plan-17 MN 0.060 +MNH plan-17 NC 0.060 +MNH plan-17 C1C 0.060 +MNH plan-17 C4C 0.060 +MNH plan-18 MN 0.060 +MNH plan-18 ND 0.060 +MNH plan-18 C1D 0.060 +MNH plan-18 C4D 0.060 MNH plan-1 C1B 0.020 MNH plan-1 C2B 0.020 MNH plan-1 C3B 0.020 @@ -685,14 +684,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MNH acedrg 287 "dictionary generator" -MNH acedrg_database 12 "data source" -MNH rdkit 2019.09.1 "Chemoinformatics tool" -MNH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MNH servalcat 0.4.62 'optimization tool' +MNH acedrg 311 'dictionary generator' +MNH 'acedrg_database' 12 'data source' +MNH rdkit 2019.09.1 'Chemoinformatics tool' +MNH servalcat 0.4.93 'optimization tool' +MNH metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MNQ.cif b/m/MNQ.cif index 0befaf0164..ef0d83c10a 100644 --- a/m/MNQ.cif +++ b/m/MNQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MNQ MNQ "M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_MNQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNQ BE BE BE BE 4.00 32.646 58.744 23.336 -MNQ F1 F1 F F -1 31.779 57.458 23.300 -MNQ F2 F2 F F -1 32.285 59.649 22.130 -MNQ F3 F3 F F -1 32.358 59.512 24.650 -MNQ PB PB P P 0 34.546 57.509 22.064 -MNQ OB1 OB1 O O 0 35.070 56.135 22.432 -MNQ OB2 OB2 O OP -1 33.397 57.449 21.076 -MNQ OB3 OB3 O OP -1 34.231 58.359 23.280 -MNQ OA3 OA3 O O2 0 35.758 58.259 21.294 -MNQ PA PA P P 0 36.649 57.849 20.028 -MNQ OA1 OA1 O OP -1 35.743 57.377 18.951 -MNQ OA2 OA2 O O 0 37.584 58.958 19.705 -MNQ OE2 OE2 O O2 0 37.445 56.584 20.588 -MNQ NA3 NA3 N NH1 0 40.831 56.124 21.916 -MNQ CA2 CA2 C CH2 0 39.550 55.719 21.340 -MNQ CA1 CA1 C CH2 0 38.423 56.684 21.627 -MNQ C1 C1 C CR6 0 42.086 55.988 21.340 -MNQ C6 C6 C CR16 0 43.148 55.865 22.234 -MNQ C5 C5 C CR16 0 44.441 55.706 21.773 -MNQ C4 C4 C CR16 0 44.716 55.650 20.422 -MNQ C3 C3 C CR6 0 43.660 55.757 19.545 -MNQ C2 C2 C CR16 0 42.354 55.909 19.967 -MNQ N3 N3 N NH0 1 43.926 55.701 18.106 -MNQ O3A O3A O OC -1 43.734 54.645 17.523 -MNQ O3B O3B O O 0 44.329 56.714 17.552 -MNQ HNA1 HNA1 H H 0 40.811 56.382 22.758 -MNQ HA21 HA21 H H 0 39.306 54.837 21.702 -MNQ HA22 HA22 H H 0 39.638 55.623 20.366 -MNQ HA11 HA11 H H 0 38.008 56.460 22.491 -MNQ HA12 HA12 H H 0 38.775 57.601 21.670 -MNQ H6 H6 H H 0 42.987 55.900 23.161 -MNQ H5 H5 H H 0 45.150 55.634 22.395 -MNQ H4 H4 H H 0 45.600 55.541 20.114 -MNQ H2 H2 H H 0 41.660 55.990 19.335 +MNQ BE BE BE BE 4.00 32.492 58.203 22.647 +MNQ F1 F1 F F -1 31.358 57.359 22.008 +MNQ F2 F2 F F -1 32.665 59.526 21.858 +MNQ F3 F3 F F -1 32.108 58.536 24.111 +MNQ PB PB P P 0 34.251 56.873 21.255 +MNQ OB1 OB1 O O 0 34.024 55.383 21.091 +MNQ OB2 OB2 O OP -1 33.602 57.687 20.153 +MNQ OB3 OB3 O OP -1 33.895 57.368 22.644 +MNQ OA3 OA3 O O2 0 35.848 57.102 21.099 +MNQ PA PA P P 0 36.763 57.595 19.881 +MNQ OA1 OA1 O OP -1 36.338 56.881 18.651 +MNQ OA2 OA2 O O 0 36.772 59.081 19.851 +MNQ OE2 OE2 O O2 0 38.190 57.028 20.317 +MNQ NA3 NA3 N NH1 0 41.154 56.918 22.248 +MNQ CA2 CA2 C CH2 0 39.758 56.521 22.088 +MNQ CA1 CA1 C CH2 0 38.921 57.584 21.412 +MNQ C1 C1 C CR6 0 42.249 56.515 21.490 +MNQ C6 C6 C CR16 0 43.471 57.051 21.890 +MNQ C5 C5 C CR16 0 44.632 56.728 21.217 +MNQ C4 C4 C CR16 0 44.619 55.871 20.135 +MNQ C3 C3 C CR6 0 43.408 55.339 19.735 +MNQ C2 C2 C CR16 0 42.226 55.646 20.391 +MNQ N3 N3 N NH0 1 43.369 54.418 18.578 +MNQ O3A O3A O OC -1 42.295 53.948 18.224 +MNQ O3B O3B O O 0 44.414 54.145 18.000 +MNQ HNA1 HNA1 H H 0 41.303 57.480 22.908 +MNQ HA21 HA21 H H 0 39.377 56.343 22.977 +MNQ HA22 HA22 H H 0 39.701 55.686 21.571 +MNQ HA11 HA11 H H 0 38.294 57.969 22.066 +MNQ HA12 HA12 H H 0 39.502 58.307 21.083 +MNQ H6 H6 H H 0 43.510 57.638 22.625 +MNQ H5 H5 H H 0 45.452 57.100 21.503 +MNQ H4 H4 H H 0 45.421 55.663 19.689 +MNQ H2 H2 H H 0 41.413 55.272 20.102 loop_ _chem_comp_tree.comp_id @@ -146,10 +145,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNQ BE F1 SING n 1.55 0.03 1.55 0.03 -MNQ BE F2 SING n 1.55 0.03 1.55 0.03 -MNQ BE F3 SING n 1.55 0.03 1.55 0.03 -MNQ BE OB3 SING n 1.63 0.03 1.63 0.03 +MNQ BE F1 SINGLE n 1.55 0.03 1.55 0.03 +MNQ BE F2 SINGLE n 1.55 0.03 1.55 0.03 +MNQ BE F3 SINGLE n 1.55 0.03 1.55 0.03 +MNQ BE OB3 SINGLE n 1.63 0.03 1.63 0.03 MNQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 MNQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 MNQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 @@ -239,12 +238,12 @@ MNQ C3 C2 H2 121.057 1.70 MNQ C3 N3 O3A 118.248 1.50 MNQ C3 N3 O3B 118.248 1.50 MNQ O3A N3 O3B 123.504 1.50 -MNQ F1 BE F2 109.471 5.0 -MNQ F1 BE F3 109.471 5.0 -MNQ F1 BE OB3 109.471 5.0 -MNQ F2 BE F3 109.471 5.0 -MNQ F2 BE OB3 109.471 5.0 -MNQ F3 BE OB3 109.471 5.0 +MNQ F1 BE F2 109.47 5.0 +MNQ F1 BE F3 109.47 5.0 +MNQ F1 BE OB3 109.47 5.0 +MNQ F2 BE F3 109.47 5.0 +MNQ F2 BE OB3 109.47 5.0 +MNQ F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -256,28 +255,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNQ sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 -MNQ sp2_sp3_2 C1 NA3 CA2 CA1 120.000 20.0 6 -MNQ sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 -MNQ sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 -MNQ sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 -MNQ const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 -MNQ const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 -MNQ const_25 C6 C1 C2 C3 0.000 0.0 1 -MNQ const_28 NA3 C1 C2 H2 0.000 0.0 1 -MNQ const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 -MNQ const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 -MNQ const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -MNQ const_12 H4 C4 C5 H5 0.000 0.0 1 -MNQ const_13 C2 C3 C4 C5 0.000 0.0 1 -MNQ const_16 N3 C3 C4 H4 0.000 0.0 1 -MNQ const_17 C1 C2 C3 C4 0.000 0.0 1 -MNQ const_20 H2 C2 C3 N3 0.000 0.0 1 -MNQ sp2_sp2_29 C4 C3 N3 O3A 180.000 5.0 2 -MNQ sp2_sp2_32 C2 C3 N3 O3B 180.000 5.0 2 -MNQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 -MNQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 -MNQ sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 +MNQ sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +MNQ sp2_sp3_1 C1 NA3 CA2 CA1 120.000 20.0 6 +MNQ sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +MNQ sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +MNQ const_0 NA3 C1 C6 C5 180.000 0.0 1 +MNQ const_1 NA3 C1 C2 C3 180.000 0.0 1 +MNQ const_2 C4 C5 C6 C1 0.000 0.0 1 +MNQ const_3 C3 C4 C5 C6 0.000 0.0 1 +MNQ const_4 N3 C3 C4 C5 180.000 0.0 1 +MNQ const_5 C1 C2 C3 N3 180.000 0.0 1 +MNQ sp2_sp2_2 C4 C3 N3 O3A 180.000 5.0 2 +MNQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +MNQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +MNQ sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -287,8 +278,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -MNQ chir_1 PA OA3 OE2 OA1 both -MNQ chir_2 PB OA3 OB2 OB3 both +MNQ chir_1 PB OA3 OB2 OB3 both +MNQ chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id @@ -333,14 +324,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MNQ acedrg 290 "dictionary generator" -MNQ acedrg_database 12 "data source" -MNQ rdkit 2019.09.1 "Chemoinformatics tool" -MNQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MNQ servalcat 0.4.62 'optimization tool' +MNQ acedrg 311 'dictionary generator' +MNQ 'acedrg_database' 12 'data source' +MNQ rdkit 2019.09.1 'Chemoinformatics tool' +MNQ servalcat 0.4.93 'optimization tool' +MNQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MNR.cif b/m/MNR.cif index 27cb9acdb8..53ca5e2562 100644 --- a/m/MNR.cif +++ b/m/MNR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MNR MNR "PROTOPORPHYRIN IX CONTAINING MN" NON-POLYMER 72 42 . data_comp_MNR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNR MN MN MN MN 2.00 10.105 31.247 1.363 -MNR CHA CHA C C1 0 8.707 33.395 -0.791 -MNR CHB CHB C C1 0 13.072 31.493 -0.201 -MNR CHC CHC C C1 0 11.545 30.051 4.149 -MNR CHD CHD C C1 0 7.077 30.104 2.317 -MNR C1A C1A C CR5 0 10.081 33.194 -0.986 -MNR C2A C2A C CR5 0 10.920 33.806 -1.896 -MNR C3A C3A C CR5 0 12.162 33.259 -1.733 -MNR C4A C4A C CR5 0 12.064 32.302 -0.752 -MNR CMA CMA C CH3 0 13.391 33.638 -2.518 -MNR CAA CAA C CH2 0 10.533 34.880 -2.882 -MNR CBA CBA C CH2 0 10.012 34.352 -4.215 -MNR CGA CGA C C 0 10.015 35.374 -5.348 -MNR O1A O1A O O 0 9.035 36.142 -5.447 -MNR O2A O2A O OC -1 10.998 35.392 -6.118 -MNR C1B C1B C CR5 0 13.142 30.951 1.095 -MNR C2B C2B C CR5 0 14.269 30.513 1.790 -MNR C3B C3B C CR5 0 13.842 30.109 3.086 -MNR C4B C4B C CR5 0 12.463 30.311 3.100 -MNR CMB CMB C CH3 0 15.678 30.471 1.265 -MNR CAB CAB C C1 0 14.600 29.503 4.213 -MNR CBB CBB C C2 0 15.846 29.587 4.620 -MNR C1C C1C C CR5 0 10.156 29.839 4.084 -MNR C2C C2C C CR5 0 9.336 29.206 5.014 -MNR C3C C3C C CR5 0 8.013 29.216 4.508 -MNR C4C C4C C CR5 0 8.105 29.803 3.246 -MNR CMC CMC C CH3 0 9.744 28.621 6.339 -MNR CAC CAC C C1 0 6.854 28.605 5.209 -MNR CBC CBC C C2 0 5.738 28.072 4.770 -MNR C1D C1D C CR5 0 7.050 31.055 1.280 -MNR C2D C2D C CR5 0 5.972 31.514 0.558 -MNR C3D C3D C CR5 0 6.441 32.446 -0.327 -MNR C4D C4D C CR5 0 7.797 32.576 -0.105 -MNR CMD CMD C CH3 0 4.537 31.068 0.681 -MNR CAD CAD C CH2 0 5.633 33.218 -1.339 -MNR CBD CBD C CH2 0 5.101 34.555 -0.831 -MNR CGD CGD C C 0 4.400 35.398 -1.892 -MNR O1D O1D O OC -1 5.087 36.216 -2.539 -MNR O2D O2D O O 0 3.174 35.228 -2.060 -MNR NA NA N NRD5 0 10.793 32.282 -0.283 -MNR NB NB N NRD5 -1 12.049 30.843 1.887 -MNR NC NC N NRD5 0 9.416 30.208 3.013 -MNR ND ND N NRD5 -1 8.166 31.704 0.863 -MNR HHA HHA H H 0 8.322 34.110 -1.278 -MNR HHB HHB H H 0 13.854 31.408 -0.727 -MNR HHC HHC H H 0 11.945 29.881 4.989 -MNR HHD HHD H H 0 6.259 29.662 2.481 -MNR HMA1 HMA1 H H 0 14.183 33.260 -2.105 -MNR HMA2 HMA2 H H 0 13.481 34.605 -2.538 -MNR HMA3 HMA3 H H 0 13.312 33.305 -3.426 -MNR HAA1 HAA1 H H 0 11.302 35.466 -3.054 -MNR HAA2 HAA2 H H 0 9.841 35.450 -2.482 -MNR HBA1 HBA1 H H 0 9.090 34.028 -4.089 -MNR HBA2 HBA2 H H 0 10.561 33.581 -4.488 -MNR HMB1 HMB1 H H 0 16.299 30.702 1.971 -MNR HMB2 HMB2 H H 0 15.784 31.105 0.539 -MNR HMB3 HMB3 H H 0 15.878 29.577 0.941 -MNR HAB HAB H H 0 14.078 29.005 4.822 -MNR HBB1 HBB1 H H 0 16.120 29.114 5.388 -MNR HBB2 HBB2 H H 0 16.469 30.110 4.146 -MNR HMC1 HMC1 H H 0 9.097 28.865 7.021 -MNR HMC2 HMC2 H H 0 10.614 28.958 6.603 -MNR HMC3 HMC3 H H 0 9.785 27.653 6.269 -MNR HAC HAC H H 0 6.945 28.510 6.144 -MNR HBC1 HBC1 H H 0 5.115 27.719 5.383 -MNR HBC2 HBC2 H H 0 5.553 28.048 3.847 -MNR HMD1 HMD1 H H 0 3.945 31.833 0.603 -MNR HMD2 HMD2 H H 0 4.390 30.649 1.544 -MNR HMD3 HMD3 H H 0 4.333 30.432 -0.023 -MNR HAD1 HAD1 H H 0 4.876 32.673 -1.645 -MNR HAD2 HAD2 H H 0 6.187 33.385 -2.133 -MNR HBD1 HBD1 H H 0 5.852 35.075 -0.463 -MNR HBD2 HBD2 H H 0 4.468 34.385 -0.096 +MNR MN MN MN MN 2.00 10.109 31.537 1.486 +MNR CHA CHA C C1 0 8.727 32.283 -1.546 +MNR CHB CHB C C1 0 13.196 32.303 0.254 +MNR CHC CHC C C1 0 11.471 30.905 4.557 +MNR CHD CHD C C1 0 7.017 30.693 2.676 +MNR C1A C1A C CR5 0 10.119 32.448 -1.483 +MNR C2A C2A C CR5 0 10.962 32.881 -2.490 +MNR C3A C3A C CR5 0 12.230 32.881 -1.980 +MNR C4A C4A C CR5 0 12.151 32.465 -0.671 +MNR CMA CMA C CH3 0 13.466 33.284 -2.743 +MNR CAA CAA C CH2 0 10.563 33.262 -3.894 +MNR CBA CBA C CH2 0 10.540 32.094 -4.877 +MNR CGA CGA C C 0 10.085 32.461 -6.286 +MNR O1A O1A O O 0 10.941 32.901 -7.082 +MNR O2A O2A O OC -1 8.880 32.301 -6.573 +MNR C1B C1B C CR5 0 13.179 31.951 1.615 +MNR C2B C2B C CR5 0 14.274 31.879 2.476 +MNR C3B C3B C CR5 0 13.789 31.499 3.756 +MNR C4B C4B C CR5 0 12.417 31.315 3.585 +MNR CMB CMB C CH3 0 15.701 32.211 2.130 +MNR CAB CAB C C1 0 14.519 31.251 5.034 +MNR CBB CBB C C2 0 15.780 31.041 5.344 +MNR C1C C1C C CR5 0 10.080 30.712 4.485 +MNR C2C C2C C CR5 0 9.230 30.309 5.515 +MNR C3C C3C C CR5 0 7.913 30.256 5.002 +MNR C4C C4C C CR5 0 8.031 30.615 3.658 +MNR CMC CMC C CH3 0 9.607 30.008 6.941 +MNR CAC CAC C C1 0 6.731 29.844 5.816 +MNR CBC CBC C C2 0 5.434 29.932 5.635 +MNR C1D C1D C CR5 0 7.034 31.129 1.341 +MNR C2D C2D C CR5 0 5.965 31.238 0.481 +MNR C3D C3D C CR5 0 6.447 31.683 -0.718 +MNR C4D C4D C CR5 0 7.814 31.840 -0.575 +MNR CMD CMD C CH3 0 4.521 30.932 0.786 +MNR CAD CAD C CH2 0 5.641 31.957 -1.963 +MNR CBD CBD C CH2 0 5.159 33.399 -2.097 +MNR CGD CGD C C 0 4.490 33.720 -3.430 +MNR O1D O1D O OC -1 3.241 33.709 -3.477 +MNR O2D O2D O O 0 5.224 33.978 -4.407 +MNR NA NA N NRD5 1 10.853 32.195 -0.368 +MNR NB NB N NRD5 -1 12.050 31.599 2.275 +MNR NC NC N NRD5 1 9.360 30.893 3.350 +MNR ND ND N NRD5 -1 8.170 31.494 0.690 +MNR HHA HHA H H 0 8.339 32.511 -2.377 +MNR HHB HHB H H 0 14.062 32.419 -0.108 +MNR HHC HHC H H 0 11.849 30.711 5.401 +MNR HHD HHD H H 0 6.191 30.334 2.960 +MNR HMA1 HMA1 H H 0 14.213 33.404 -2.138 +MNR HMA2 HMA2 H H 0 13.308 34.122 -3.207 +MNR HMA3 HMA3 H H 0 13.687 32.596 -3.391 +MNR HAA1 HAA1 H H 0 11.171 33.951 -4.238 +MNR HAA2 HAA2 H H 0 9.671 33.673 -3.878 +MNR HBA1 HBA1 H H 0 9.941 31.396 -4.525 +MNR HBA2 HBA2 H H 0 11.445 31.708 -4.930 +MNR HMB1 HMB1 H H 0 16.161 32.541 2.917 +MNR HMB2 HMB2 H H 0 15.727 32.898 1.446 +MNR HMB3 HMB3 H H 0 16.151 31.414 1.805 +MNR HAB HAB H H 0 13.983 31.279 5.811 +MNR HBB1 HBB1 H H 0 16.030 30.949 6.249 +MNR HBB2 HBB2 H H 0 16.429 30.949 4.668 +MNR HMC1 HMC1 H H 0 8.922 30.342 7.542 +MNR HMC2 HMC2 H H 0 10.448 30.436 7.165 +MNR HMC3 HMC3 H H 0 9.695 29.048 7.058 +MNR HAC HAC H H 0 6.932 29.400 6.625 +MNR HBC1 HBC1 H H 0 4.847 29.557 6.271 +MNR HBC2 HBC2 H H 0 5.086 30.399 4.895 +MNR HMD1 HMD1 H H 0 3.942 31.548 0.309 +MNR HMD2 HMD2 H H 0 4.353 31.026 1.737 +MNR HMD3 HMD3 H H 0 4.316 30.023 0.513 +MNR HAD1 HAD1 H H 0 4.860 31.362 -1.990 +MNR HAD2 HAD2 H H 0 6.178 31.733 -2.754 +MNR HBD1 HBD1 H H 0 5.929 34.002 -1.979 +MNR HBD2 HBD2 H H 0 4.521 33.588 -1.372 loop_ _chem_comp_tree.comp_id @@ -270,10 +269,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNR MN NA SING n 1.98 0.1 1.98 0.1 -MNR MN NB SING n 1.98 0.1 1.98 0.1 -MNR MN NC SING n 1.98 0.1 1.98 0.1 -MNR MN ND SING n 1.98 0.1 1.98 0.1 +MNR MN NA SINGLE n 2.02 0.07 2.02 0.07 +MNR MN NB SINGLE n 2.02 0.07 2.02 0.07 +MNR MN NC SINGLE n 2.02 0.07 2.02 0.07 +MNR MN ND SINGLE n 2.02 0.07 2.02 0.07 MNR CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 MNR CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 MNR CHB C4A SINGLE n 1.393 0.0200 1.393 0.0200 @@ -358,142 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MNR C1A CHA C4D 124.237 3.00 -MNR C1A CHA HHA 117.882 3.00 -MNR C4D CHA HHA 117.882 3.00 -MNR C4A CHB C1B 124.237 3.00 -MNR C4A CHB HHB 117.882 3.00 -MNR C1B CHB HHB 117.882 3.00 -MNR C4B CHC C1C 124.237 3.00 -MNR C4B CHC HHC 117.882 3.00 -MNR C1C CHC HHC 117.882 3.00 -MNR C4C CHD C1D 124.237 3.00 -MNR C4C CHD HHD 117.882 3.00 -MNR C1D CHD HHD 117.882 3.00 -MNR CHA C1A C2A 128.506 3.00 -MNR CHA C1A NA 122.751 3.00 -MNR C2A C1A NA 108.743 1.50 -MNR C1A C2A C3A 108.632 3.00 -MNR C1A C2A CAA 125.377 3.00 -MNR C3A C2A CAA 125.990 1.50 -MNR C2A C3A C4A 108.632 3.00 -MNR C2A C3A CMA 124.744 3.00 -MNR C4A C3A CMA 126.624 1.50 -MNR CHB C4A C3A 128.506 3.00 -MNR CHB C4A NA 122.751 3.00 -MNR C3A C4A NA 108.743 1.50 -MNR C3A CMA HMA1 109.572 1.50 -MNR C3A CMA HMA2 109.572 1.50 -MNR C3A CMA HMA3 109.572 1.50 -MNR HMA1 CMA HMA2 109.322 1.87 -MNR HMA1 CMA HMA3 109.322 1.87 -MNR HMA2 CMA HMA3 109.322 1.87 -MNR C2A CAA CBA 113.932 3.00 -MNR C2A CAA HAA1 109.001 1.50 -MNR C2A CAA HAA2 109.001 1.50 -MNR CBA CAA HAA1 108.631 1.50 -MNR CBA CAA HAA2 108.631 1.50 -MNR HAA1 CAA HAA2 107.419 2.31 -MNR CAA CBA CGA 114.716 3.00 -MNR CAA CBA HBA1 108.790 1.50 -MNR CAA CBA HBA2 108.790 1.50 -MNR CGA CBA HBA1 108.586 1.50 -MNR CGA CBA HBA2 108.586 1.50 -MNR HBA1 CBA HBA2 107.505 1.50 -MNR CBA CGA O1A 117.968 3.00 -MNR CBA CGA O2A 117.968 3.00 -MNR O1A CGA O2A 124.063 1.82 -MNR CHB C1B C2B 128.232 3.00 -MNR CHB C1B NB 122.477 3.00 -MNR C2B C1B NB 109.291 1.50 -MNR C1B C2B C3B 108.186 3.00 -MNR C1B C2B CMB 126.778 1.50 -MNR C3B C2B CMB 125.036 3.00 -MNR C2B C3B C4B 107.432 3.00 -MNR C2B C3B CAB 125.770 3.00 -MNR C4B C3B CAB 126.798 3.00 -MNR CHC C4B C3B 128.949 3.00 -MNR CHC C4B NB 121.757 3.00 -MNR C3B C4B NB 109.294 2.29 -MNR C2B CMB HMB1 109.572 1.50 -MNR C2B CMB HMB2 109.572 1.50 -MNR C2B CMB HMB3 109.572 1.50 -MNR HMB1 CMB HMB2 109.322 1.87 -MNR HMB1 CMB HMB3 109.322 1.87 -MNR HMB2 CMB HMB3 109.322 1.87 -MNR C3B CAB CBB 127.109 3.00 -MNR C3B CAB HAB 116.019 1.61 -MNR CBB CAB HAB 116.872 2.59 -MNR CAB CBB HBB1 119.970 1.50 -MNR CAB CBB HBB2 119.970 1.50 -MNR HBB1 CBB HBB2 120.061 1.50 -MNR CHC C1C C2C 128.232 3.00 -MNR CHC C1C NC 122.477 3.00 -MNR C2C C1C NC 109.291 1.50 -MNR C1C C2C C3C 108.186 3.00 -MNR C1C C2C CMC 126.778 1.50 -MNR C3C C2C CMC 125.036 3.00 -MNR C2C C3C C4C 107.432 3.00 -MNR C2C C3C CAC 125.770 3.00 -MNR C4C C3C CAC 126.798 3.00 -MNR CHD C4C C3C 128.949 3.00 -MNR CHD C4C NC 121.757 3.00 -MNR C3C C4C NC 109.294 2.29 -MNR C2C CMC HMC1 109.572 1.50 -MNR C2C CMC HMC2 109.572 1.50 -MNR C2C CMC HMC3 109.572 1.50 -MNR HMC1 CMC HMC2 109.322 1.87 -MNR HMC1 CMC HMC3 109.322 1.87 -MNR HMC2 CMC HMC3 109.322 1.87 -MNR C3C CAC CBC 127.109 3.00 -MNR C3C CAC HAC 116.019 1.61 -MNR CBC CAC HAC 116.872 2.59 -MNR CAC CBC HBC1 119.970 1.50 -MNR CAC CBC HBC2 119.970 1.50 -MNR HBC1 CBC HBC2 120.061 1.50 -MNR CHD C1D C2D 128.506 3.00 -MNR CHD C1D ND 122.751 3.00 -MNR C2D C1D ND 108.743 1.50 -MNR C1D C2D C3D 108.632 3.00 -MNR C1D C2D CMD 126.624 1.50 -MNR C3D C2D CMD 124.744 3.00 -MNR C2D C3D C4D 108.632 3.00 -MNR C2D C3D CAD 125.990 1.50 -MNR C4D C3D CAD 125.377 3.00 -MNR CHA C4D C3D 128.506 3.00 -MNR CHA C4D ND 122.751 3.00 -MNR C3D C4D ND 108.743 1.50 -MNR C2D CMD HMD1 109.572 1.50 -MNR C2D CMD HMD2 109.572 1.50 -MNR C2D CMD HMD3 109.572 1.50 -MNR HMD1 CMD HMD2 109.322 1.87 -MNR HMD1 CMD HMD3 109.322 1.87 -MNR HMD2 CMD HMD3 109.322 1.87 -MNR C3D CAD CBD 113.932 3.00 -MNR C3D CAD HAD1 109.001 1.50 -MNR C3D CAD HAD2 109.001 1.50 -MNR CBD CAD HAD1 108.631 1.50 -MNR CBD CAD HAD2 108.631 1.50 -MNR HAD1 CAD HAD2 107.419 2.31 -MNR CAD CBD CGD 114.716 3.00 -MNR CAD CBD HBD1 108.790 1.50 -MNR CAD CBD HBD2 108.790 1.50 -MNR CGD CBD HBD1 108.586 1.50 -MNR CGD CBD HBD2 108.586 1.50 -MNR HBD1 CBD HBD2 107.505 1.50 -MNR CBD CGD O1D 117.968 3.00 -MNR CBD CGD O2D 117.968 3.00 -MNR O1D CGD O2D 124.063 1.82 -MNR C1A NA C4A 105.249 3.00 -MNR C1B NB C4B 105.796 3.00 -MNR C1C NC C4C 105.796 3.00 -MNR C1D ND C4D 105.249 3.00 -MNR NC MN ND 90.0 5.0 -MNR NC MN NB 90.0 5.0 -MNR NC MN NA 180.0 5.0 -MNR ND MN NB 180.0 5.0 -MNR ND MN NA 90.0 5.0 -MNR NB MN NA 90.0 5.0 +MNR MN NA C1A 127.3755 5.0 +MNR MN NA C4A 127.3755 5.0 +MNR MN NB C1B 127.1020 5.0 +MNR MN NB C4B 127.1020 5.0 +MNR MN NC C1C 127.1020 5.0 +MNR MN NC C4C 127.1020 5.0 +MNR MN ND C1D 127.3755 5.0 +MNR MN ND C4D 127.3755 5.0 +MNR C1A CHA C4D 124.237 3.00 +MNR C1A CHA HHA 117.882 3.00 +MNR C4D CHA HHA 117.882 3.00 +MNR C4A CHB C1B 124.237 3.00 +MNR C4A CHB HHB 117.882 3.00 +MNR C1B CHB HHB 117.882 3.00 +MNR C4B CHC C1C 124.237 3.00 +MNR C4B CHC HHC 117.882 3.00 +MNR C1C CHC HHC 117.882 3.00 +MNR C4C CHD C1D 124.237 3.00 +MNR C4C CHD HHD 117.882 3.00 +MNR C1D CHD HHD 117.882 3.00 +MNR CHA C1A C2A 128.506 3.00 +MNR CHA C1A NA 122.751 3.00 +MNR C2A C1A NA 108.743 1.50 +MNR C1A C2A C3A 108.632 3.00 +MNR C1A C2A CAA 125.377 3.00 +MNR C3A C2A CAA 125.990 1.50 +MNR C2A C3A C4A 108.632 3.00 +MNR C2A C3A CMA 124.744 3.00 +MNR C4A C3A CMA 126.624 1.50 +MNR CHB C4A C3A 128.506 3.00 +MNR CHB C4A NA 122.751 3.00 +MNR C3A C4A NA 108.743 1.50 +MNR C3A CMA HMA1 109.572 1.50 +MNR C3A CMA HMA2 109.572 1.50 +MNR C3A CMA HMA3 109.572 1.50 +MNR HMA1 CMA HMA2 109.322 1.87 +MNR HMA1 CMA HMA3 109.322 1.87 +MNR HMA2 CMA HMA3 109.322 1.87 +MNR C2A CAA CBA 113.932 3.00 +MNR C2A CAA HAA1 109.001 1.50 +MNR C2A CAA HAA2 109.001 1.50 +MNR CBA CAA HAA1 108.631 1.50 +MNR CBA CAA HAA2 108.631 1.50 +MNR HAA1 CAA HAA2 107.419 2.31 +MNR CAA CBA CGA 114.716 3.00 +MNR CAA CBA HBA1 108.790 1.50 +MNR CAA CBA HBA2 108.790 1.50 +MNR CGA CBA HBA1 108.586 1.50 +MNR CGA CBA HBA2 108.586 1.50 +MNR HBA1 CBA HBA2 107.505 1.50 +MNR CBA CGA O1A 117.968 3.00 +MNR CBA CGA O2A 117.968 3.00 +MNR O1A CGA O2A 124.063 1.82 +MNR CHB C1B C2B 128.232 3.00 +MNR CHB C1B NB 122.477 3.00 +MNR C2B C1B NB 109.291 1.50 +MNR C1B C2B C3B 108.186 3.00 +MNR C1B C2B CMB 126.778 1.50 +MNR C3B C2B CMB 125.036 3.00 +MNR C2B C3B C4B 107.432 3.00 +MNR C2B C3B CAB 125.770 3.00 +MNR C4B C3B CAB 126.798 3.00 +MNR CHC C4B C3B 128.949 3.00 +MNR CHC C4B NB 121.757 3.00 +MNR C3B C4B NB 109.294 2.29 +MNR C2B CMB HMB1 109.572 1.50 +MNR C2B CMB HMB2 109.572 1.50 +MNR C2B CMB HMB3 109.572 1.50 +MNR HMB1 CMB HMB2 109.322 1.87 +MNR HMB1 CMB HMB3 109.322 1.87 +MNR HMB2 CMB HMB3 109.322 1.87 +MNR C3B CAB CBB 127.109 3.00 +MNR C3B CAB HAB 116.019 1.61 +MNR CBB CAB HAB 116.872 2.59 +MNR CAB CBB HBB1 119.970 1.50 +MNR CAB CBB HBB2 119.970 1.50 +MNR HBB1 CBB HBB2 120.061 1.50 +MNR CHC C1C C2C 128.232 3.00 +MNR CHC C1C NC 122.477 3.00 +MNR C2C C1C NC 109.291 1.50 +MNR C1C C2C C3C 108.186 3.00 +MNR C1C C2C CMC 126.778 1.50 +MNR C3C C2C CMC 125.036 3.00 +MNR C2C C3C C4C 107.432 3.00 +MNR C2C C3C CAC 125.770 3.00 +MNR C4C C3C CAC 126.798 3.00 +MNR CHD C4C C3C 128.949 3.00 +MNR CHD C4C NC 121.757 3.00 +MNR C3C C4C NC 109.294 2.29 +MNR C2C CMC HMC1 109.572 1.50 +MNR C2C CMC HMC2 109.572 1.50 +MNR C2C CMC HMC3 109.572 1.50 +MNR HMC1 CMC HMC2 109.322 1.87 +MNR HMC1 CMC HMC3 109.322 1.87 +MNR HMC2 CMC HMC3 109.322 1.87 +MNR C3C CAC CBC 127.109 3.00 +MNR C3C CAC HAC 116.019 1.61 +MNR CBC CAC HAC 116.872 2.59 +MNR CAC CBC HBC1 119.970 1.50 +MNR CAC CBC HBC2 119.970 1.50 +MNR HBC1 CBC HBC2 120.061 1.50 +MNR CHD C1D C2D 128.506 3.00 +MNR CHD C1D ND 122.751 3.00 +MNR C2D C1D ND 108.743 1.50 +MNR C1D C2D C3D 108.632 3.00 +MNR C1D C2D CMD 126.624 1.50 +MNR C3D C2D CMD 124.744 3.00 +MNR C2D C3D C4D 108.632 3.00 +MNR C2D C3D CAD 125.990 1.50 +MNR C4D C3D CAD 125.377 3.00 +MNR CHA C4D C3D 128.506 3.00 +MNR CHA C4D ND 122.751 3.00 +MNR C3D C4D ND 108.743 1.50 +MNR C2D CMD HMD1 109.572 1.50 +MNR C2D CMD HMD2 109.572 1.50 +MNR C2D CMD HMD3 109.572 1.50 +MNR HMD1 CMD HMD2 109.322 1.87 +MNR HMD1 CMD HMD3 109.322 1.87 +MNR HMD2 CMD HMD3 109.322 1.87 +MNR C3D CAD CBD 113.932 3.00 +MNR C3D CAD HAD1 109.001 1.50 +MNR C3D CAD HAD2 109.001 1.50 +MNR CBD CAD HAD1 108.631 1.50 +MNR CBD CAD HAD2 108.631 1.50 +MNR HAD1 CAD HAD2 107.419 2.31 +MNR CAD CBD CGD 114.716 3.00 +MNR CAD CBD HBD1 108.790 1.50 +MNR CAD CBD HBD2 108.790 1.50 +MNR CGD CBD HBD1 108.586 1.50 +MNR CGD CBD HBD2 108.586 1.50 +MNR HBD1 CBD HBD2 107.505 1.50 +MNR CBD CGD O1D 117.968 3.00 +MNR CBD CGD O2D 117.968 3.00 +MNR O1D CGD O2D 124.063 1.82 +MNR C1A NA C4A 105.249 3.00 +MNR C1B NB C4B 105.796 3.00 +MNR C1C NC C4C 105.796 3.00 +MNR C1D ND C4D 105.249 3.00 +MNR NC MN ND 90.0 5.0 +MNR NC MN NB 90.0 5.0 +MNR NC MN NA 180.0 5.0 +MNR ND MN NB 180.0 5.0 +MNR ND MN NA 90.0 5.0 +MNR NB MN NA 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -505,78 +512,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNR sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -MNR sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -MNR sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -MNR sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -MNR sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -MNR const_15 NB C1B C2B C3B 0.000 0.0 1 -MNR const_18 CHB C1B C2B CMB 0.000 0.0 1 -MNR const_91 C2B C1B NB C4B 0.000 0.0 1 -MNR const_19 C1B C2B C3B C4B 0.000 0.0 1 -MNR const_22 CMB C2B C3B CAB 0.000 0.0 1 -MNR sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -MNR const_23 C2B C3B C4B NB 0.000 0.0 1 -MNR const_26 CAB C3B C4B CHC 0.000 0.0 1 -MNR sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -MNR sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -MNR const_27 C3B C4B NB C1B 0.000 0.0 1 -MNR sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -MNR sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -MNR sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -MNR sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -MNR sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -MNR sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -MNR const_29 NC C1C C2C C3C 0.000 0.0 1 -MNR const_32 CHC C1C C2C CMC 0.000 0.0 1 -MNR const_101 C2C C1C NC C4C 0.000 0.0 1 -MNR const_33 C1C C2C C3C C4C 0.000 0.0 1 -MNR const_36 CMC C2C C3C CAC 0.000 0.0 1 -MNR sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -MNR const_37 C2C C3C C4C NC 0.000 0.0 1 -MNR const_40 CAC C3C C4C CHD 0.000 0.0 1 -MNR sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -MNR sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -MNR const_41 C3C C4C NC C1C 0.000 0.0 1 -MNR sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -MNR sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -MNR const_43 ND C1D C2D C3D 0.000 0.0 1 -MNR const_46 CHD C1D C2D CMD 0.000 0.0 1 -MNR const_111 C2D C1D ND C4D 0.000 0.0 1 -MNR const_47 C1D C2D C3D C4D 0.000 0.0 1 -MNR const_50 CMD C2D C3D CAD 0.000 0.0 1 -MNR sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -MNR sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -MNR sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -MNR sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -MNR sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -MNR const_51 C2D C3D C4D ND 0.000 0.0 1 -MNR const_54 CAD C3D C4D CHA 0.000 0.0 1 -MNR sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -MNR const_55 C3D C4D ND C1D 0.000 0.0 1 -MNR sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -MNR sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -MNR sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -MNR sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -MNR sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -MNR sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -MNR const_89 C2A C1A NA C4A 0.000 0.0 1 -MNR const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -MNR const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -MNR const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -MNR const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -MNR sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -MNR const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -MNR const_12 CMA C3A C4A CHB 0.000 0.0 1 -MNR sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 -MNR const_13 C3A C4A NA C1A 0.000 0.0 1 -MNR sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +MNR sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +MNR sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +MNR sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +MNR const_0 CHB C1B C2B CMB 0.000 0.0 1 +MNR const_1 CHB C1B NB C4B 180.000 0.0 1 +MNR const_2 CMB C2B C3B CAB 0.000 0.0 1 +MNR sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +MNR const_3 CAB C3B C4B CHC 0.000 0.0 1 +MNR sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +MNR const_4 CHC C4B NB C1B 180.000 0.0 1 +MNR sp2_sp2_4 C3B CAB CBB HBB1 180.000 5.0 2 +MNR sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +MNR sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +MNR const_5 CHC C1C C2C CMC 0.000 0.0 1 +MNR const_6 CHC C1C NC C4C 180.000 0.0 1 +MNR const_7 CMC C2C C3C CAC 0.000 0.0 1 +MNR sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +MNR const_8 CAC C3C C4C CHD 0.000 0.0 1 +MNR sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +MNR const_9 CHD C4C NC C1C 180.000 0.0 1 +MNR sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +MNR const_10 CHD C1D C2D CMD 0.000 0.0 1 +MNR const_11 CHD C1D ND C4D 180.000 0.0 1 +MNR const_12 CMD C2D C3D CAD 0.000 0.0 1 +MNR sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +MNR sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +MNR sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +MNR const_13 CAD C3D C4D CHA 0.000 0.0 1 +MNR sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +MNR const_14 CHA C4D ND C1D 180.000 0.0 1 +MNR sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +MNR sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +MNR sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +MNR sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +MNR const_15 CHA C1A NA C4A 180.000 0.0 1 +MNR const_16 CHA C1A C2A CAA 0.000 0.0 1 +MNR const_17 CAA C2A C3A CMA 0.000 0.0 1 +MNR sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +MNR const_18 CMA C3A C4A CHB 0.000 0.0 1 +MNR sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 +MNR const_19 CHB C4A NA C1A 180.000 0.0 1 +MNR sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MNR plan-15 MN 0.060 +MNR plan-15 NA 0.060 +MNR plan-15 C1A 0.060 +MNR plan-15 C4A 0.060 +MNR plan-16 MN 0.060 +MNR plan-16 NB 0.060 +MNR plan-16 C1B 0.060 +MNR plan-16 C4B 0.060 +MNR plan-17 MN 0.060 +MNR plan-17 NC 0.060 +MNR plan-17 C1C 0.060 +MNR plan-17 C4C 0.060 +MNR plan-18 MN 0.060 +MNR plan-18 ND 0.060 +MNR plan-18 C1D 0.060 +MNR plan-18 C4D 0.060 MNR plan-1 C1B 0.020 MNR plan-1 C2B 0.020 MNR plan-1 C3B 0.020 @@ -685,14 +684,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MNR acedrg 287 "dictionary generator" -MNR acedrg_database 12 "data source" -MNR rdkit 2019.09.1 "Chemoinformatics tool" -MNR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MNR servalcat 0.4.62 'optimization tool' +MNR acedrg 311 'dictionary generator' +MNR 'acedrg_database' 12 'data source' +MNR rdkit 2019.09.1 'Chemoinformatics tool' +MNR servalcat 0.4.93 'optimization tool' +MNR metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MNW.cif b/m/MNW.cif index 7d4bf0dc3d..845cab8bb7 100644 --- a/m/MNW.cif +++ b/m/MNW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MNW MNW 8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene NON-POLYMER 22 13 . data_comp_MNW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,29 +20,29 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MNW V1 V1 V V 6.00 -2.490 -12.990 19.053 -MNW O1 O1 O O -1 -1.659 -13.776 17.893 -MNW O2 O2 O O -1 -3.060 -11.907 17.974 -MNW O10 O10 O O -1 -3.600 -14.183 19.148 -MNW O11 O11 O O -1 -3.105 -12.183 20.329 -MNW O3 O3 O OC -1 -0.866 -11.859 19.142 -MNW O4 O4 O OC -1 -1.399 -14.093 20.275 -MNW C3 C3 C CR6 0 -0.146 -12.176 20.115 -MNW C4 C4 C CR6 0 -0.452 -13.434 20.746 -MNW C5 C5 C CR16 0 0.347 -13.828 21.865 -MNW C6 C6 C CR16 0 1.364 -12.995 22.282 -MNW O7 O7 O O 1 1.640 -11.819 21.680 -MNW C8 C8 C CR6 0 0.898 -11.407 20.609 -MNW C9 C9 C CH3 0 1.302 -10.098 20.040 -MNW H3 H3 H H 0 -2.157 -14.015 17.224 -MNW H4 H4 H H 0 -3.921 -11.927 17.885 -MNW H2 H2 H H 0 -4.398 -13.933 18.926 -MNW H10 H10 H H 0 -3.953 -12.023 20.251 -MNW H5 H5 H H 0 0.187 -14.638 22.311 -MNW H1 H1 H H 0 1.923 -13.214 23.020 -MNW H7 H7 H H 0 1.725 -9.555 20.718 -MNW H8 H8 H H 0 0.531 -9.624 19.703 -MNW H9 H9 H H 0 1.927 -10.229 19.315 +MNW V1 V1 V V 6.00 -2.550 -12.880 19.134 +MNW O1 O1 O O -1 -1.770 -13.707 17.967 +MNW O2 O2 O O -1 -3.106 -11.791 18.053 +MNW O10 O10 O O -1 -3.699 -14.031 19.267 +MNW O11 O11 O O -1 -3.104 -12.037 20.415 +MNW O3 O3 O OC -1 -0.899 -11.800 19.176 +MNW O4 O4 O OC -1 -1.486 -14.003 20.346 +MNW C3 C3 C CR6 0 -0.150 -12.150 20.115 +MNW C4 C4 C CR6 0 -0.487 -13.390 20.767 +MNW C5 C5 C CR16 0 0.346 -13.821 21.847 +MNW C6 C6 C CR16 0 1.422 -13.039 22.210 +MNW O7 O7 O O 1 1.726 -11.879 21.589 +MNW C8 C8 C CR6 0 0.954 -11.433 20.554 +MNW C9 C9 C CH3 0 1.395 -10.147 19.959 +MNW H3 H3 H H 0 -2.290 -13.938 17.313 +MNW H4 H4 H H 0 -3.969 -11.779 17.986 +MNW H2 H2 H H 0 -4.494 -13.754 19.064 +MNW H10 H10 H H 0 -3.947 -11.847 20.353 +MNW H5 H5 H H 0 0.168 -14.621 22.304 +MNW H1 H1 H H 0 2.005 -13.283 22.920 +MNW H7 H7 H H 0 1.875 -9.624 20.614 +MNW H8 H8 H H 0 0.632 -9.637 19.657 +MNW H9 H9 H H 0 1.976 -10.311 19.205 loop_ _chem_comp_acedrg.comp_id @@ -82,12 +81,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MNW O1 V1 SING n 1.62 0.03 1.62 0.03 -MNW O2 V1 SING n 1.62 0.03 1.62 0.03 -MNW V1 O3 SING n 1.94 0.15 1.94 0.15 -MNW V1 O10 SING n 1.62 0.03 1.62 0.03 -MNW V1 O4 SING n 1.94 0.15 1.94 0.15 -MNW V1 O11 SING n 1.62 0.03 1.62 0.03 +MNW O1 V1 SINGLE n 1.62 0.03 1.62 0.03 +MNW O2 V1 SINGLE n 1.62 0.03 1.62 0.03 +MNW V1 O3 SINGLE n 1.94 0.15 1.94 0.15 +MNW V1 O10 SINGLE n 1.62 0.03 1.62 0.03 +MNW V1 O4 SINGLE n 1.94 0.15 1.94 0.15 +MNW V1 O11 SINGLE n 1.62 0.03 1.62 0.03 MNW O3 C3 SINGLE n 1.249 0.0200 1.249 0.0200 MNW C8 C9 SINGLE n 1.484 0.0100 1.484 0.0100 MNW C3 C8 DOUBLE y 1.382 0.0147 1.382 0.0147 @@ -142,21 +141,21 @@ MNW C8 C9 H9 110.662 2.80 MNW H7 C9 H8 109.222 2.84 MNW H7 C9 H9 109.222 2.84 MNW H8 C9 H9 109.222 2.84 -MNW O1 V1 O2 89.646 7.986 -MNW O1 V1 O10 89.646 7.986 -MNW O1 V1 O11 167.611 8.927 -MNW O1 V1 O3 89.646 7.986 -MNW O1 V1 O4 89.646 7.986 -MNW O2 V1 O10 89.646 7.986 -MNW O2 V1 O11 89.646 7.986 -MNW O2 V1 O3 89.646 7.986 -MNW O2 V1 O4 168.529 10.065 -MNW O10 V1 O11 89.646 7.986 -MNW O10 V1 O3 168.529 10.065 -MNW O10 V1 O4 89.646 7.986 -MNW O11 V1 O3 89.646 7.986 -MNW O11 V1 O4 89.646 7.986 -MNW O3 V1 O4 89.646 7.986 +MNW O1 V1 O2 89.65 7.99 +MNW O1 V1 O10 89.65 7.99 +MNW O1 V1 O11 167.61 8.93 +MNW O1 V1 O3 89.65 7.99 +MNW O1 V1 O4 89.65 7.99 +MNW O2 V1 O10 89.65 7.99 +MNW O2 V1 O11 89.65 7.99 +MNW O2 V1 O3 89.65 7.99 +MNW O2 V1 O4 168.53 10.06 +MNW O10 V1 O11 89.65 7.99 +MNW O10 V1 O3 168.53 10.06 +MNW O10 V1 O4 89.65 7.99 +MNW O11 V1 O3 89.65 7.99 +MNW O11 V1 O4 89.65 7.99 +MNW O3 V1 O4 89.65 7.99 loop_ _chem_comp_tor.comp_id @@ -168,17 +167,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MNW const_sp2_sp2_5 C3 C8 O7 C6 0.000 0.0 1 -MNW sp2_sp3_1 C3 C8 C9 H7 150.000 20.0 6 -MNW const_sp2_sp2_1 C4 C3 C8 O7 0.000 0.0 1 -MNW const_sp2_sp2_4 O3 C3 C8 C9 0.000 0.0 1 -MNW const_17 C8 C3 C4 C5 0.000 0.0 1 -MNW const_20 O3 C3 C4 O4 0.000 0.0 1 -MNW const_13 C3 C4 C5 C6 0.000 0.0 1 -MNW const_16 O4 C4 C5 H5 0.000 0.0 1 -MNW const_sp2_sp2_9 C4 C5 C6 O7 0.000 0.0 1 -MNW const_12 H5 C5 C6 H1 0.000 0.0 1 -MNW const_sp2_sp2_7 C5 C6 O7 C8 0.000 0.0 1 +MNW const_0 C9 C8 O7 C6 180.000 0.0 1 +MNW sp2_sp3_1 C3 C8 C9 H7 150.000 20.0 6 +MNW const_1 O3 C3 C8 C9 0.000 0.0 1 +MNW const_2 O3 C3 C4 O4 0.000 0.0 1 +MNW const_3 O4 C4 C5 C6 180.000 0.0 1 +MNW const_4 C4 C5 C6 O7 0.000 0.0 1 +MNW const_5 C5 C6 O7 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -214,14 +209,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MNW acedrg 290 "dictionary generator" -MNW acedrg_database 12 "data source" -MNW rdkit 2019.09.1 "Chemoinformatics tool" -MNW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MNW servalcat 0.4.62 'optimization tool' +MNW acedrg 311 'dictionary generator' +MNW 'acedrg_database' 12 'data source' +MNW rdkit 2019.09.1 'Chemoinformatics tool' +MNW servalcat 0.4.93 'optimization tool' +MNW metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MO7.cif b/m/MO7.cif index 5f18beae3f..ac9ab90930 100644 --- a/m/MO7.cif +++ b/m/MO7.cif @@ -13,43 +13,44 @@ data_comp_MO7 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MO7 MO1 MO MO 0.00 5.052 58.603 84.623 -MO7 O1 O O -2.00 5.899 60.073 84.733 -MO7 O2 O O -2.00 3.997 57.280 84.787 -MO7 O3 O O -2.00 6.145 57.722 85.583 -MO7 O4 O O -2.00 4.321 59.339 85.970 -MO7 O5 O O -2.00 6.039 58.142 83.318 -MO7 MO2 MO MO 0.00 3.248 58.029 86.117 -MO7 O6 O O -2.00 2.066 56.903 86.593 -MO7 O7 O O -2.00 4.331 57.127 87.068 -MO7 O8 O O -2.00 2.733 59.067 87.361 -MO7 MO3 MO MO 0.00 5.094 56.394 85.737 -MO7 O9 O O -2.00 6.149 55.873 84.510 -MO7 O10 O O -2.00 4.168 54.983 85.538 -MO7 O11 O O -2.00 6.040 55.714 86.976 -MO7 MO4 MO MO 0.00 7.122 57.247 84.275 -MO7 O12 O O -2.00 7.981 58.709 84.395 -MO7 O13 O O -2.00 8.368 56.699 85.294 -MO7 O14 O O -2.00 7.789 56.568 82.867 -MO7 MO5 MO MO 0.00 6.898 59.605 83.439 -MO7 O15 O O -2.00 8.001 59.511 82.149 -MO7 O16 O O -2.00 7.538 61.122 83.861 -MO7 O17 O O -2.00 3.938 59.193 83.482 -MO7 O18 O O -2.00 2.139 58.609 84.966 -MO7 O19 O O -2.00 5.787 60.185 82.290 -MO7 MO6 MO MO 0.00 2.891 57.863 83.636 -MO7 MO7 MO MO 0.00 4.922 58.726 82.177 -MO7 O20 O O -2.00 3.792 57.458 82.253 -MO7 O21 O O -2.00 2.118 56.349 83.607 -MO7 O22 O O -2.00 1.658 58.651 82.771 -MO7 O23 O O -2.00 3.988 59.649 81.098 -MO7 O24 O O -2.00 5.727 57.924 80.912 +MO7 MO1 MO1 MO MO 0.00 5.053 58.604 84.625 +MO7 O1 O1 O O -2.00 5.899 60.075 84.733 +MO7 O2 O2 O O -2.00 3.997 57.282 84.788 +MO7 O3 O3 O O -2.00 6.145 57.719 85.582 +MO7 O4 O4 O O -2.00 4.323 59.339 85.973 +MO7 O5 O5 O O -2.00 6.039 58.142 83.319 +MO7 MO2 MO2 MO MO 0.00 3.247 58.031 86.118 +MO7 O6 O6 O O -1 2.068 56.904 86.597 +MO7 O7 O7 O O -2.00 4.334 57.129 87.065 +MO7 O8 O8 O O -2.00 2.734 59.069 87.363 +MO7 MO3 MO3 MO MO 0.00 5.093 56.392 85.734 +MO7 O9 O9 O O -2.00 6.150 55.874 84.507 +MO7 O10 O10 O O -1 4.162 54.986 85.522 +MO7 O11 O11 O O -2.00 6.032 55.704 86.974 +MO7 MO4 MO4 MO MO 0.00 7.124 57.248 84.275 +MO7 O12 O12 O O -2.00 7.984 58.710 84.391 +MO7 O13 O13 O O -2.00 8.363 56.702 85.303 +MO7 O14 O14 O O -1 7.799 56.567 82.871 +MO7 MO5 MO5 MO MO 0.00 6.897 59.605 83.439 +MO7 O15 O15 O O -2.00 8.000 59.510 82.149 +MO7 O16 O16 O O -1 7.538 61.122 83.857 +MO7 O17 O17 O O -2.00 3.938 59.191 83.483 +MO7 O18 O18 O O -2.00 2.142 58.613 84.965 +MO7 O19 O19 O O -2.00 5.789 60.184 82.287 +MO7 MO6 MO6 MO MO 0.00 2.890 57.861 83.636 +MO7 MO7 MO7 MO MO 0.00 4.923 58.725 82.177 +MO7 O20 O20 O O -2.00 3.792 57.458 82.252 +MO7 O21 O21 O O -1 2.123 56.344 83.612 +MO7 O22 O22 O O -2.00 1.655 58.648 82.772 +MO7 O23 O23 O O -2.00 3.985 59.651 81.103 +MO7 O24 O24 O O -1 5.725 57.926 80.909 loop_ _chem_comp_bond.comp_id @@ -108,11 +109,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MO7 acedrg 302 'dictionary generator' +MO7 acedrg 311 'dictionary generator' MO7 'acedrg_database' 12 'data source' MO7 rdkit 2019.09.1 'Chemoinformatics tool' -MO7 servalcat 0.4.92 'optimization tool' -MO7 metalCoord 0.1.51 'metal coordination analysis' +MO7 metalCoord 0.1.63 'metal coordination analysis' +MO7 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -121,108 +122,108 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MO7 O17 MO1 O2 89.152 11.006 -MO7 O17 MO1 O4 89.152 11.006 -MO7 O17 MO1 O5 89.152 11.006 -MO7 O17 MO1 O1 89.152 11.006 -MO7 O17 MO1 O3 159.812 8.704 -MO7 O2 MO1 O4 89.152 11.006 -MO7 O2 MO1 O5 89.152 11.006 -MO7 O2 MO1 O1 159.743 8.538 -MO7 O2 MO1 O3 89.152 11.006 -MO7 O4 MO1 O5 159.743 8.538 -MO7 O4 MO1 O1 89.152 11.006 -MO7 O4 MO1 O3 89.152 11.006 -MO7 O5 MO1 O1 89.152 11.006 -MO7 O5 MO1 O3 89.152 11.006 -MO7 O1 MO1 O3 89.152 11.006 -MO7 O2 MO2 O4 89.155 11.003 -MO7 O2 MO2 O6 89.155 11.003 -MO7 O2 MO2 O7 89.155 11.003 -MO7 O2 MO2 O18 89.155 11.003 -MO7 O2 MO2 O8 159.698 8.415 -MO7 O4 MO2 O6 159.698 8.415 -MO7 O4 MO2 O7 89.155 11.003 -MO7 O4 MO2 O18 89.155 11.003 -MO7 O4 MO2 O8 89.155 11.003 -MO7 O6 MO2 O7 89.155 11.003 -MO7 O6 MO2 O18 89.155 11.003 -MO7 O6 MO2 O8 89.155 11.003 -MO7 O7 MO2 O18 159.698 8.415 -MO7 O7 MO2 O8 89.155 11.003 -MO7 O18 MO2 O8 89.155 11.003 -MO7 O2 MO3 O7 89.153 11.027 -MO7 O2 MO3 O9 89.153 11.027 -MO7 O2 MO3 O10 89.153 11.027 -MO7 O2 MO3 O3 89.153 11.027 -MO7 O2 MO3 O11 159.742 8.648 -MO7 O7 MO3 O9 159.742 8.648 -MO7 O7 MO3 O10 89.153 11.027 -MO7 O7 MO3 O3 89.153 11.027 -MO7 O7 MO3 O11 89.153 11.027 -MO7 O9 MO3 O10 89.153 11.027 -MO7 O9 MO3 O3 89.153 11.027 -MO7 O9 MO3 O11 89.153 11.027 -MO7 O10 MO3 O3 159.742 8.648 -MO7 O10 MO3 O11 89.153 11.027 -MO7 O3 MO3 O11 89.153 11.027 -MO7 O14 MO4 O5 89.155 11.017 -MO7 O14 MO4 O9 89.155 11.017 -MO7 O14 MO4 O3 159.72 8.555 -MO7 O14 MO4 O12 89.155 11.017 -MO7 O14 MO4 O13 89.155 11.017 -MO7 O5 MO4 O9 89.155 11.017 -MO7 O5 MO4 O3 89.155 11.017 -MO7 O5 MO4 O12 89.155 11.017 -MO7 O5 MO4 O13 159.662 8.414 -MO7 O9 MO4 O3 89.155 11.017 -MO7 O9 MO4 O12 159.662 8.414 -MO7 O9 MO4 O13 89.155 11.017 -MO7 O3 MO4 O12 89.155 11.017 -MO7 O3 MO4 O13 89.155 11.017 -MO7 O12 MO4 O13 89.155 11.017 -MO7 O19 MO5 O15 89.151 11.055 -MO7 O19 MO5 O5 89.151 11.055 -MO7 O19 MO5 O16 89.151 11.055 -MO7 O19 MO5 O1 89.151 11.055 -MO7 O19 MO5 O12 159.679 8.637 -MO7 O15 MO5 O5 89.151 11.055 -MO7 O15 MO5 O16 89.151 11.055 -MO7 O15 MO5 O1 159.679 8.637 -MO7 O15 MO5 O12 89.151 11.055 -MO7 O5 MO5 O16 159.679 8.637 -MO7 O5 MO5 O1 89.151 11.055 -MO7 O5 MO5 O12 89.151 11.055 -MO7 O16 MO5 O1 89.151 11.055 -MO7 O16 MO5 O12 89.151 11.055 -MO7 O1 MO5 O12 89.151 11.055 -MO7 O20 MO6 O17 89.152 11.036 -MO7 O20 MO6 O22 89.152 11.036 -MO7 O20 MO6 O2 89.152 11.036 -MO7 O20 MO6 O18 159.782 8.775 -MO7 O20 MO6 O21 89.152 11.036 -MO7 O17 MO6 O22 89.152 11.036 -MO7 O17 MO6 O2 89.152 11.036 -MO7 O17 MO6 O18 89.152 11.036 -MO7 O17 MO6 O21 159.782 8.775 -MO7 O22 MO6 O2 159.782 8.775 -MO7 O22 MO6 O18 89.152 11.036 -MO7 O22 MO6 O21 89.152 11.036 -MO7 O2 MO6 O18 89.152 11.036 -MO7 O2 MO6 O21 89.152 11.036 -MO7 O18 MO6 O21 89.152 11.036 -MO7 O19 MO7 O23 89.154 11.031 -MO7 O19 MO7 O20 159.673 8.501 -MO7 O19 MO7 O24 89.154 11.031 -MO7 O19 MO7 O17 89.154 11.031 -MO7 O19 MO7 O5 89.154 11.031 -MO7 O23 MO7 O20 89.154 11.031 -MO7 O23 MO7 O24 89.154 11.031 -MO7 O23 MO7 O17 89.154 11.031 -MO7 O23 MO7 O5 159.673 8.501 -MO7 O20 MO7 O24 89.154 11.031 -MO7 O20 MO7 O17 89.154 11.031 -MO7 O20 MO7 O5 89.154 11.031 -MO7 O24 MO7 O17 159.673 8.501 -MO7 O24 MO7 O5 89.154 11.031 -MO7 O17 MO7 O5 89.154 11.031 +MO7 O17 MO1 O2 89.15 11.01 +MO7 O17 MO1 O4 89.15 11.01 +MO7 O17 MO1 O5 89.15 11.01 +MO7 O17 MO1 O1 89.15 11.01 +MO7 O17 MO1 O3 159.75 8.55 +MO7 O2 MO1 O4 89.15 11.01 +MO7 O2 MO1 O5 89.15 11.01 +MO7 O2 MO1 O1 159.75 8.55 +MO7 O2 MO1 O3 89.15 11.01 +MO7 O4 MO1 O5 159.75 8.55 +MO7 O4 MO1 O1 89.15 11.01 +MO7 O4 MO1 O3 89.15 11.01 +MO7 O5 MO1 O1 89.15 11.01 +MO7 O5 MO1 O3 89.15 11.01 +MO7 O1 MO1 O3 89.15 11.01 +MO7 O2 MO2 O4 89.15 11.0 +MO7 O2 MO2 O6 89.15 11.0 +MO7 O2 MO2 O7 89.15 11.0 +MO7 O2 MO2 O18 89.15 11.0 +MO7 O2 MO2 O8 159.69 8.38 +MO7 O4 MO2 O6 159.69 8.38 +MO7 O4 MO2 O7 89.15 11.0 +MO7 O4 MO2 O18 89.15 11.0 +MO7 O4 MO2 O8 89.15 11.0 +MO7 O6 MO2 O7 89.15 11.0 +MO7 O6 MO2 O18 89.15 11.0 +MO7 O6 MO2 O8 89.15 11.0 +MO7 O7 MO2 O18 159.69 8.38 +MO7 O7 MO2 O8 89.15 11.0 +MO7 O18 MO2 O8 89.15 11.0 +MO7 O2 MO3 O7 89.15 11.06 +MO7 O2 MO3 O9 89.15 11.06 +MO7 O2 MO3 O10 89.15 11.06 +MO7 O2 MO3 O3 89.15 11.06 +MO7 O2 MO3 O11 159.64 8.58 +MO7 O7 MO3 O9 159.58 8.44 +MO7 O7 MO3 O10 89.15 11.06 +MO7 O7 MO3 O3 89.15 11.06 +MO7 O7 MO3 O11 89.15 11.06 +MO7 O9 MO3 O10 89.15 11.06 +MO7 O9 MO3 O3 89.15 11.06 +MO7 O9 MO3 O11 89.15 11.06 +MO7 O10 MO3 O3 159.58 8.44 +MO7 O10 MO3 O11 89.15 11.06 +MO7 O3 MO3 O11 89.15 11.06 +MO7 O14 MO4 O5 89.16 11.0 +MO7 O14 MO4 O9 89.16 11.0 +MO7 O14 MO4 O3 159.79 8.62 +MO7 O14 MO4 O12 89.16 11.0 +MO7 O14 MO4 O13 89.16 11.0 +MO7 O5 MO4 O9 89.16 11.0 +MO7 O5 MO4 O3 89.16 11.0 +MO7 O5 MO4 O12 89.16 11.0 +MO7 O5 MO4 O13 159.73 8.47 +MO7 O9 MO4 O3 89.16 11.0 +MO7 O9 MO4 O12 159.79 8.62 +MO7 O9 MO4 O13 89.16 11.0 +MO7 O3 MO4 O12 89.16 11.0 +MO7 O3 MO4 O13 89.16 11.0 +MO7 O12 MO4 O13 89.16 11.0 +MO7 O19 MO5 O15 89.16 11.0 +MO7 O19 MO5 O5 89.16 11.0 +MO7 O19 MO5 O16 89.16 11.0 +MO7 O19 MO5 O1 89.16 11.0 +MO7 O19 MO5 O12 159.75 8.47 +MO7 O15 MO5 O5 89.16 11.0 +MO7 O15 MO5 O16 89.16 11.0 +MO7 O15 MO5 O1 159.75 8.47 +MO7 O15 MO5 O12 89.16 11.0 +MO7 O5 MO5 O16 159.81 8.62 +MO7 O5 MO5 O1 89.16 11.0 +MO7 O5 MO5 O12 89.16 11.0 +MO7 O16 MO5 O1 89.16 11.0 +MO7 O16 MO5 O12 89.16 11.0 +MO7 O1 MO5 O12 89.16 11.0 +MO7 O20 MO6 O17 89.15 11.03 +MO7 O20 MO6 O22 89.15 11.03 +MO7 O20 MO6 O2 89.15 11.03 +MO7 O20 MO6 O18 159.68 8.5 +MO7 O20 MO6 O21 89.15 11.03 +MO7 O17 MO6 O22 89.15 11.03 +MO7 O17 MO6 O2 89.15 11.03 +MO7 O17 MO6 O18 89.15 11.03 +MO7 O17 MO6 O21 159.74 8.64 +MO7 O22 MO6 O2 159.74 8.64 +MO7 O22 MO6 O18 89.15 11.03 +MO7 O22 MO6 O21 89.15 11.03 +MO7 O2 MO6 O18 89.15 11.03 +MO7 O2 MO6 O21 89.15 11.03 +MO7 O18 MO6 O21 89.15 11.03 +MO7 O19 MO7 O23 89.16 11.02 +MO7 O19 MO7 O20 159.74 8.56 +MO7 O19 MO7 O24 89.16 11.02 +MO7 O19 MO7 O17 89.16 11.02 +MO7 O19 MO7 O5 89.16 11.02 +MO7 O23 MO7 O20 89.16 11.02 +MO7 O23 MO7 O24 89.16 11.02 +MO7 O23 MO7 O17 89.16 11.02 +MO7 O23 MO7 O5 159.68 8.42 +MO7 O20 MO7 O24 89.16 11.02 +MO7 O20 MO7 O17 89.16 11.02 +MO7 O20 MO7 O5 89.16 11.02 +MO7 O24 MO7 O17 159.74 8.56 +MO7 O24 MO7 O5 89.16 11.02 +MO7 O17 MO7 O5 89.16 11.02 diff --git a/m/MOM.cif b/m/MOM.cif index a4a7bae081..4ea97d733b 100644 --- a/m/MOM.cif +++ b/m/MOM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MOM MOM HYDROXY(DIOXO)MOLYBDENUM NON-POLYMER 4 3 . data_comp_MOM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,11 +20,11 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOM MO1 MO1 MO MO 5.00 149.064 46.006 32.441 -MOM OM3 OM3 O OC -1 148.454 47.455 32.976 -MOM OM1 OM1 O O -2 150.407 46.220 33.393 -MOM OM2 OM2 O O -2 148.303 45.224 33.692 -MOM HM3 HM3 H H 0 147.441 47.417 32.949 +MOM MO1 MO1 MO MO 5.00 148.934 45.899 32.452 +MOM OM3 OM3 O O -1 148.449 47.206 33.353 +MOM OM1 OM1 O O -1 150.387 45.884 33.255 +MOM OM2 OM2 O O -1 148.294 44.876 33.591 +MOM HM3 HM3 H H 0 147.584 47.237 33.374 loop_ _chem_comp_tree.comp_id @@ -58,10 +57,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOM MO1 OM3 SING n 1.66 0.02 1.66 0.02 -MOM MO1 OM1 DOUB n 1.66 0.02 1.66 0.02 -MOM MO1 OM2 DOUB n 1.66 0.02 1.66 0.02 -MOM OM3 HM3 SINGLE n 0.966 0.0059 1.014 0.0200 +MOM MO1 OM3 SINGLE n 1.66 0.02 1.66 0.02 +MOM MO1 OM1 SINGLE n 1.66 0.02 1.66 0.02 +MOM MO1 OM2 SINGLE n 1.66 0.02 1.66 0.02 +MOM OM3 HM3 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ _chem_comp_angle.comp_id @@ -70,24 +69,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOM MO1 OM3 HM3 109.00 5.0 -MOM OM3 MO1 OM1 90.0 5.0 +MOM MO1 OM3 HM3 109.47 5.0 MOM OM3 MO1 OM2 90.0 5.0 -MOM OM1 MO1 OM2 90.0 5.0 +MOM OM3 MO1 OM1 90.0 5.0 +MOM OM2 MO1 OM1 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MOM acedrg 287 "dictionary generator" -MOM acedrg_database 12 "data source" -MOM rdkit 2019.09.1 "Chemoinformatics tool" -MOM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MOM servalcat 0.4.62 'optimization tool' +MOM acedrg 311 'dictionary generator' +MOM 'acedrg_database' 12 'data source' +MOM rdkit 2019.09.1 'Chemoinformatics tool' +MOM servalcat 0.4.93 'optimization tool' +MOM metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MOO.cif b/m/MOO.cif index d50469f2f3..70224fcd6b 100644 --- a/m/MOO.cif +++ b/m/MOO.cif @@ -13,17 +13,18 @@ data_comp_MOO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOO MO MO MO 0.00 34.339 35.352 29.542 -MOO O1 O O -2.00 33.499 34.324 30.683 -MOO O2 O O -2.00 35.837 35.911 30.254 -MOO O3 O O -2.00 33.332 36.727 29.145 -MOO O4 O O -2.00 34.688 34.444 28.087 +MOO MO MO MO MO 0.00 34.339 35.352 29.542 +MOO O1 O1 O O -2.00 33.499 34.324 30.683 +MOO O2 O2 O O -2.00 35.837 35.911 30.254 +MOO O3 O3 O O -1 33.332 36.727 29.145 +MOO O4 O4 O O -1 34.688 34.444 28.087 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MOO acedrg 302 'dictionary generator' +MOO acedrg 311 'dictionary generator' MOO 'acedrg_database' 12 'data source' MOO rdkit 2019.09.1 'Chemoinformatics tool' -MOO servalcat 0.4.92 'optimization tool' -MOO metalCoord 0.1.51 'metal coordination analysis' +MOO metalCoord 0.1.63 'metal coordination analysis' +MOO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOO O1 MO O2 109.391 4.192 -MOO O1 MO O3 109.391 4.192 -MOO O1 MO O4 109.391 4.192 -MOO O2 MO O3 109.391 4.192 -MOO O2 MO O4 109.391 4.192 -MOO O3 MO O4 109.391 4.192 +MOO O1 MO O2 109.39 4.19 +MOO O1 MO O3 109.39 4.19 +MOO O1 MO O4 109.39 4.19 +MOO O2 MO O3 109.39 4.19 +MOO O2 MO O4 109.39 4.19 +MOO O3 MO O4 109.39 4.19 diff --git a/m/MOS.cif b/m/MOS.cif index 6d119c1a3d..6b2d0d6731 100644 --- a/m/MOS.cif +++ b/m/MOS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MOS MOS "DIOXOTHIOMOLYBDENUM(VI) ION" NON-POLYMER 4 3 . data_comp_MOS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,11 +20,11 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOS MO MO MO MO 5.00 66.568 -4.257 43.392 -MOS S S S S1 -1 65.644 -2.988 41.603 -MOS O1 O1 O O -2 68.521 -4.416 42.990 -MOS O2 O2 O O -2 66.045 -6.149 43.007 -MOS H1 H1 H HSH1 0 64.422 -3.030 41.662 +MOS MO MO MO MO 5.00 66.709 -4.510 43.621 +MOS S S S S1 -1 65.785 -2.792 42.257 +MOS O1 O1 O O -1 68.523 -4.656 42.892 +MOS O2 O2 O O -1 65.856 -6.107 42.872 +MOS H1 H1 H HSH1 0 64.562 -2.848 42.302 loop_ _chem_comp_tree.comp_id @@ -58,9 +57,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOS MO S SING n 2.38 0.04 2.38 0.04 -MOS MO O1 DOUB n 2.0 0.01 2.0 0.01 -MOS MO O2 DOUB n 2.0 0.01 2.0 0.01 +MOS MO S SINGLE n 2.38 0.13 2.38 0.13 +MOS MO O1 SINGLE n 1.96 0.23 1.96 0.23 +MOS MO O2 SINGLE n 1.96 0.23 1.96 0.23 MOS S H1 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ @@ -70,21 +69,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MOS MO S H1 109.47 5.0 +MOS MO S H1 109.47 5.0 +MOS S MO O1 101.54 5.0 +MOS S MO O2 101.54 5.0 +MOS O1 MO O2 101.53 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MOS acedrg 289 "dictionary generator" -MOS acedrg_database 12 "data source" -MOS rdkit 2019.09.1 "Chemoinformatics tool" -MOS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MOS servalcat 0.4.62 'optimization tool' +MOS acedrg 311 'dictionary generator' +MOS 'acedrg_database' 12 'data source' +MOS rdkit 2019.09.1 'Chemoinformatics tool' +MOS servalcat 0.4.93 'optimization tool' +MOS metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MOW.cif b/m/MOW.cif index f710072a2e..7e09d2a5b3 100644 --- a/m/MOW.cif +++ b/m/MOW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MOW MOW "Oxo(sulfanyl)molybdenum(IV) ION" NON-POLYMER 3 2 . data_comp_MOW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,10 +20,10 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MOW MO1 MO1 MO MO 3.00 98.500 -4.257 105.706 -MOW S1 S1 S S1 -1 99.402 -6.273 106.565 -MOW O1 O1 O O -2 99.910 -3.465 106.082 -MOW HS HS H HSH1 0 98.489 -7.025 106.885 +MOW MO1 MO1 MO MO 3.00 98.314 -4.367 105.373 +MOW S1 S1 S S1 -1 99.425 -6.082 106.574 +MOW O1 O1 O O -1 99.058 -3.223 106.319 +MOW HS HS H HSH1 0 98.597 -6.821 107.091 loop_ _chem_comp_tree.comp_id @@ -55,8 +54,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MOW MO1 S1 SING n 2.37 0.1 2.37 0.1 -MOW MO1 O1 DOUB n 1.66 0.02 1.66 0.02 +MOW MO1 S1 SINGLE n 2.37 0.1 2.37 0.1 +MOW MO1 O1 SINGLE n 1.66 0.02 1.66 0.02 MOW S1 HS SINGLE n 1.338 0.0100 1.225 0.0200 loop_ @@ -74,14 +73,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MOW acedrg 290 "dictionary generator" -MOW acedrg_database 12 "data source" -MOW rdkit 2019.09.1 "Chemoinformatics tool" -MOW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MOW servalcat 0.4.62 'optimization tool' +MOW acedrg 311 'dictionary generator' +MOW 'acedrg_database' 12 'data source' +MOW rdkit 2019.09.1 'Chemoinformatics tool' +MOW servalcat 0.4.93 'optimization tool' +MOW metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MP1.cif b/m/MP1.cif index 451e07617f..288d8caf02 100644 --- a/m/MP1.cif +++ b/m/MP1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MP1 MP1 "N-METHYLMESOPORPHYRIN CONTAINING COPPER" NON-POLYMER 80 43 . data_comp_MP1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MP1 CU CU CU CU 1.00 15.494 18.652 9.761 -MP1 C1 C1 C CH3 0 16.205 18.710 11.874 -MP1 N1 N1 N NR5 0 15.052 19.599 11.646 -MP1 C11 C11 C CR5 0 13.660 19.280 11.834 -MP1 C12 C12 C CR5 0 12.872 20.488 11.669 -MP1 C13 C13 C CR5 0 13.748 21.536 11.343 -MP1 C14 C14 C CR5 0 15.101 20.996 11.310 -MP1 C15 C15 C C1 0 16.253 21.721 11.081 -MP1 C16 C16 C CH3 0 11.369 20.562 11.727 -MP1 C17 C17 C CH2 0 13.385 22.961 10.994 -MP1 C18 C18 C CH3 0 13.321 23.866 12.216 -MP1 N2 N2 N NRD5 0 16.826 20.279 9.191 -MP1 C21 C21 C CR5 0 17.085 21.394 9.945 -MP1 C22 C22 C CR5 0 18.170 22.048 9.431 -MP1 C23 C23 C CR5 0 18.588 21.339 8.339 -MP1 C24 C24 C CR5 0 17.742 20.251 8.201 -MP1 C25 C25 C C1 0 17.777 19.232 7.239 -MP1 C26 C26 C CH3 0 18.791 23.315 9.956 -MP1 C27 C27 C CH2 0 19.760 21.679 7.453 -MP1 C28 C28 C CH3 0 21.046 20.992 7.893 -MP1 N3 N3 N NRD5 -1 16.164 17.588 8.093 -MP1 C31 C31 C CR5 0 17.080 18.008 7.166 -MP1 C32 C32 C CR5 0 17.200 17.052 6.184 -MP1 C33 C33 C CR5 0 16.349 16.029 6.497 -MP1 C34 C34 C CR5 0 15.719 16.363 7.683 -MP1 C35 C35 C C1 0 14.770 15.583 8.375 -MP1 C36 C36 C CH3 0 18.090 17.112 4.968 -MP1 C37 C37 C CH2 0 16.143 14.762 5.704 -MP1 C38 C38 C CH2 0 17.027 13.601 6.149 -MP1 C39 C39 C C 0 16.825 12.311 5.359 -MP1 O31 O31 O OC -1 17.611 12.071 4.419 -MP1 O32 O32 O O 0 15.884 11.561 5.693 -MP1 N4 N4 N NRD5 0 14.120 17.023 10.195 -MP1 C41 C41 C CR5 0 14.080 15.828 9.569 -MP1 C42 C42 C CR5 0 13.299 14.957 10.310 -MP1 C43 C43 C CR5 0 12.837 15.645 11.397 -MP1 C44 C44 C CR5 0 13.346 16.912 11.320 -MP1 C45 C45 C C1 0 13.169 18.043 12.201 -MP1 C46 C46 C CH3 0 11.941 15.097 12.476 -MP1 C47 C47 C CH2 0 12.996 13.519 9.973 -MP1 C48 C48 C CH2 0 11.753 13.326 9.110 -MP1 C49 C49 C C 0 11.489 11.882 8.692 -MP1 O41 O41 O OC -1 11.886 11.516 7.566 -MP1 O42 O42 O O 0 10.889 11.140 9.498 -MP1 H11 H11 H H 0 16.948 18.946 11.307 -MP1 H12 H12 H H 0 15.970 17.787 11.726 -MP1 H13 H13 H H 0 16.495 18.799 12.796 -MP1 H15 H15 H H 0 16.357 22.555 11.496 -MP1 H161 H161 H H 0 11.094 21.428 12.069 -MP1 H162 H162 H H 0 11.025 19.871 12.315 -MP1 H163 H163 H H 0 11.003 20.437 10.837 -MP1 H171 H171 H H 0 12.511 22.975 10.540 -MP1 H172 H172 H H 0 14.048 23.323 10.363 -MP1 H181 H181 H H 0 13.084 24.771 11.940 -MP1 H182 H182 H H 0 14.190 23.880 12.657 -MP1 H183 H183 H H 0 12.648 23.530 12.836 -MP1 H25 H25 H H 0 18.394 19.386 6.540 -MP1 H261 H261 H H 0 19.748 23.192 10.062 -MP1 H262 H262 H H 0 18.405 23.545 10.816 -MP1 H263 H263 H H 0 18.629 24.039 9.329 -MP1 H271 H271 H H 0 19.904 22.653 7.448 -MP1 H272 H272 H H 0 19.557 21.409 6.528 -MP1 H281 H281 H H 0 21.772 21.242 7.292 -MP1 H282 H282 H H 0 20.925 20.025 7.869 -MP1 H283 H283 H H 0 21.269 21.267 8.801 -MP1 H35 H35 H H 0 14.581 14.741 7.988 -MP1 H361 H361 H H 0 18.344 16.217 4.693 -MP1 H362 H362 H H 0 18.897 17.610 5.170 -MP1 H363 H363 H H 0 17.617 17.548 4.241 -MP1 H371 H371 H H 0 16.307 14.935 4.752 -MP1 H372 H372 H H 0 15.203 14.484 5.770 -MP1 H381 H381 H H 0 16.853 13.417 7.101 -MP1 H382 H382 H H 0 17.971 13.873 6.069 -MP1 H45 H45 H H 0 12.526 17.992 12.883 -MP1 H461 H461 H H 0 11.866 15.734 13.204 -MP1 H462 H462 H H 0 12.313 14.269 12.820 -MP1 H463 H463 H H 0 11.059 14.924 12.108 -MP1 H471 H471 H H 0 12.889 13.000 10.800 -MP1 H472 H472 H H 0 13.765 13.129 9.503 -MP1 H481 H481 H H 0 11.843 13.876 8.297 -MP1 H482 H482 H H 0 10.968 13.658 9.605 +MP1 CU CU CU CU 1.00 15.338 18.696 9.585 +MP1 C1 C1 C CH3 0 15.952 18.885 12.056 +MP1 N1 N1 N NR5 1 14.875 19.637 11.374 +MP1 C11 C11 C CR5 0 13.574 19.425 11.961 +MP1 C12 C12 C CR5 0 13.046 20.611 12.384 +MP1 C13 C13 C CR5 0 13.969 21.649 12.089 +MP1 C14 C14 C CR5 0 15.089 21.055 11.469 +MP1 C15 C15 C C1 0 16.225 21.717 10.959 +MP1 C16 C16 C CH3 0 11.703 20.750 13.050 +MP1 C17 C17 C CH2 0 13.813 23.126 12.379 +MP1 C18 C18 C CH3 0 14.339 23.508 13.753 +MP1 N2 N2 N NRD5 1 16.836 20.192 9.165 +MP1 C21 C21 C CR5 0 17.088 21.335 9.874 +MP1 C22 C22 C CR5 0 18.191 21.962 9.359 +MP1 C23 C23 C CR5 0 18.637 21.207 8.314 +MP1 C24 C24 C CR5 0 17.784 20.122 8.198 +MP1 C25 C25 C C1 0 17.862 19.068 7.280 +MP1 C26 C26 C CH3 0 18.811 23.249 9.838 +MP1 C27 C27 C CH2 0 19.838 21.505 7.451 +MP1 C28 C28 C CH3 0 21.104 20.823 7.951 +MP1 N3 N3 N NRD5 -1 16.179 17.496 8.097 +MP1 C31 C31 C CR5 0 17.161 17.851 7.217 +MP1 C32 C32 C CR5 0 17.349 16.836 6.308 +MP1 C33 C33 C CR5 0 16.465 15.842 6.615 +MP1 C34 C34 C CR5 0 15.753 16.255 7.726 +MP1 C35 C35 C C1 0 14.748 15.535 8.392 +MP1 C36 C36 C CH3 0 18.329 16.813 5.162 +MP1 C37 C37 C CH2 0 16.305 14.531 5.886 +MP1 C38 C38 C CH2 0 17.137 13.392 6.468 +MP1 C39 C39 C C 0 16.959 12.051 5.762 +MP1 O31 O31 O OC -1 17.789 11.736 4.883 +MP1 O32 O32 O O 0 15.992 11.336 6.098 +MP1 N4 N4 N NRD5 1 14.027 17.072 10.126 +MP1 C41 C41 C CR5 0 13.974 15.862 9.512 +MP1 C42 C42 C CR5 0 13.080 15.046 10.184 +MP1 C43 C43 C CR5 0 12.558 15.776 11.211 +MP1 C44 C44 C CR5 0 13.145 17.012 11.173 +MP1 C45 C45 C C1 0 12.944 18.159 12.018 +MP1 C46 C46 C CH3 0 11.533 15.281 12.198 +MP1 C47 C47 C CH2 0 12.726 13.622 9.837 +MP1 C48 C48 C CH2 0 11.587 13.487 8.830 +MP1 C49 C49 C C 0 11.356 12.068 8.320 +MP1 O41 O41 O OC -1 11.977 11.704 7.299 +MP1 O42 O42 O O 0 10.558 11.342 8.949 +MP1 H11 H11 H H 0 16.749 18.883 11.506 +MP1 H12 H12 H H 0 15.680 17.967 12.202 +MP1 H13 H13 H H 0 16.151 19.299 12.912 +MP1 H15 H15 H H 0 16.462 22.505 11.420 +MP1 H161 H161 H H 0 11.619 21.625 13.455 +MP1 H162 H162 H H 0 11.609 20.078 13.742 +MP1 H163 H163 H H 0 11.001 20.633 12.392 +MP1 H171 H171 H H 0 12.868 23.401 12.325 +MP1 H172 H172 H H 0 14.284 23.674 11.708 +MP1 H181 H181 H H 0 14.219 24.464 13.895 +MP1 H182 H182 H H 0 15.287 23.290 13.812 +MP1 H183 H183 H H 0 13.852 23.016 14.438 +MP1 H25 H25 H H 0 18.466 19.218 6.568 +MP1 H261 H261 H H 0 19.760 23.116 9.997 +MP1 H262 H262 H H 0 18.391 23.538 10.663 +MP1 H263 H263 H H 0 18.695 23.936 9.162 +MP1 H271 H271 H H 0 19.991 22.476 7.415 +MP1 H272 H272 H H 0 19.659 21.205 6.530 +MP1 H281 H281 H H 0 21.849 21.045 7.363 +MP1 H282 H282 H H 0 20.974 19.857 7.958 +MP1 H283 H283 H H 0 21.304 21.128 8.856 +MP1 H35 H35 H H 0 14.550 14.689 8.019 +MP1 H361 H361 H H 0 18.637 15.907 5.004 +MP1 H362 H362 H H 0 19.098 17.366 5.368 +MP1 H363 H363 H H 0 17.898 17.150 4.359 +MP1 H371 H371 H H 0 16.545 14.644 4.941 +MP1 H372 H372 H H 0 15.360 14.264 5.895 +MP1 H381 H381 H H 0 16.901 13.280 7.417 +MP1 H382 H382 H H 0 18.089 13.642 6.428 +MP1 H45 H45 H H 0 12.343 18.037 12.733 +MP1 H461 H461 H H 0 11.390 15.941 12.893 +MP1 H462 H462 H H 0 11.845 14.458 12.607 +MP1 H463 H463 H H 0 10.695 15.113 11.738 +MP1 H471 H471 H H 0 12.485 13.130 10.652 +MP1 H472 H472 H H 0 13.519 13.170 9.473 +MP1 H481 H481 H H 0 11.776 14.071 8.059 +MP1 H482 H482 H H 0 10.755 13.809 9.248 loop_ _chem_comp_tree.comp_id @@ -203,18 +202,18 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -MP1 C1 C(N[5a]C[5a]2)(H)3 -MP1 N1 N[5a](C[5a]C[5a]C)2(CH3){2|C<4>} -MP1 C11 C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>} -MP1 C12 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>} -MP1 C13 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>} -MP1 C14 C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]H){1|C<3>,1|C<4>} -MP1 C15 C(C[5a]C[5a]N[5a])2(H) -MP1 C16 C(C[5a]C[5a]2)(H)3 -MP1 C17 C(C[5a]C[5a]2)(CH3)(H)2 -MP1 C18 C(CC[5a]HH)(H)3 +MP1 C1 C(N[5]C[5]2)(H)3 +MP1 N1 N[5](C[5]C[5]C)2(CH3){2|C<4>} +MP1 C11 C[5](C[5]C[5]C)(N[5]C[5]C)(CC[5a]H){1|C<3>,1|C<4>} +MP1 C12 C[5](C[5]C[5]C)(C[5]N[5]C)(CH3){1|C<3>,1|C<4>} +MP1 C13 C[5](C[5]C[5]C)(C[5]N[5]C)(CCHH){1|C<3>,1|C<4>} +MP1 C14 C[5](C[5]C[5]C)(N[5]C[5]C)(CC[5a]H){1|C<3>,1|C<4>} +MP1 C15 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +MP1 C16 C(C[5]C[5]2)(H)3 +MP1 C17 C(C[5]C[5]2)(CH3)(H)2 +MP1 C18 C(CC[5]HH)(H)3 MP1 N2 N[5a](C[5a]C[5a]C)2{2|C<4>} -MP1 C21 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +MP1 C21 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} MP1 C22 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} MP1 C23 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} MP1 C24 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} @@ -238,23 +237,23 @@ MP1 N4 N[5a](C[5a]C[5a]C)2{2|C<4>} MP1 C41 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} MP1 C42 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} MP1 C43 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} -MP1 C44 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} -MP1 C45 C(C[5a]C[5a]N[5a])2(H) +MP1 C44 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} +MP1 C45 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) MP1 C46 C(C[5a]C[5a]2)(H)3 MP1 C47 C(C[5a]C[5a]2)(CCHH)(H)2 MP1 C48 C(CC[5a]HH)(COO)(H)2 MP1 C49 C(CCHH)(O)2 MP1 O41 O(CCO) MP1 O42 O(CCO) -MP1 H11 H(CN[5a]HH) -MP1 H12 H(CN[5a]HH) -MP1 H13 H(CN[5a]HH) -MP1 H15 H(CC[5a]2) -MP1 H161 H(CC[5a]HH) -MP1 H162 H(CC[5a]HH) -MP1 H163 H(CC[5a]HH) -MP1 H171 H(CC[5a]CH) -MP1 H172 H(CC[5a]CH) +MP1 H11 H(CN[5]HH) +MP1 H12 H(CN[5]HH) +MP1 H13 H(CN[5]HH) +MP1 H15 H(CC[5a]C[5]) +MP1 H161 H(CC[5]HH) +MP1 H162 H(CC[5]HH) +MP1 H163 H(CC[5]HH) +MP1 H171 H(CC[5]CH) +MP1 H172 H(CC[5]CH) MP1 H181 H(CCHH) MP1 H182 H(CCHH) MP1 H183 H(CCHH) @@ -275,7 +274,7 @@ MP1 H371 H(CC[5a]CH) MP1 H372 H(CC[5a]CH) MP1 H381 H(CCCH) MP1 H382 H(CCCH) -MP1 H45 H(CC[5a]2) +MP1 H45 H(CC[5a]C[5]) MP1 H461 H(CC[5a]HH) MP1 H462 H(CC[5a]HH) MP1 H463 H(CC[5a]HH) @@ -294,22 +293,22 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MP1 CU N1 SING n 1.99 0.05 1.99 0.05 -MP1 CU N2 SING n 1.99 0.05 1.99 0.05 -MP1 CU N3 SING n 1.99 0.05 1.99 0.05 -MP1 CU N4 SING n 1.99 0.05 1.99 0.05 -MP1 C1 N1 SINGLE n 1.464 0.0100 1.464 0.0100 -MP1 N1 C11 SINGLE y 1.431 0.0167 1.431 0.0167 -MP1 N1 C14 SINGLE y 1.431 0.0167 1.431 0.0167 -MP1 C11 C12 DOUBLE y 1.447 0.0142 1.447 0.0142 -MP1 C11 C45 SINGLE n 1.385 0.0200 1.385 0.0200 -MP1 C12 C13 SINGLE y 1.393 0.0200 1.393 0.0200 -MP1 C12 C16 SINGLE n 1.501 0.0100 1.501 0.0100 -MP1 C13 C14 DOUBLE y 1.455 0.0115 1.455 0.0115 -MP1 C13 C17 SINGLE n 1.504 0.0131 1.504 0.0131 -MP1 C14 C15 SINGLE n 1.385 0.0200 1.385 0.0200 -MP1 C15 C21 DOUBLE n 1.435 0.0200 1.435 0.0200 -MP1 C17 C18 SINGLE n 1.522 0.0170 1.522 0.0170 +MP1 CU N1 SINGLE n 1.99 0.05 1.99 0.05 +MP1 CU N2 SINGLE n 1.99 0.05 1.99 0.05 +MP1 CU N3 SINGLE n 1.99 0.05 1.99 0.05 +MP1 CU N4 SINGLE n 1.99 0.05 1.99 0.05 +MP1 C1 N1 SINGLE n 1.461 0.0125 1.461 0.0125 +MP1 N1 C11 SINGLE y 1.417 0.0200 1.417 0.0200 +MP1 N1 C14 SINGLE y 1.417 0.0200 1.417 0.0200 +MP1 C11 C12 DOUBLE y 1.360 0.0100 1.360 0.0100 +MP1 C11 C45 SINGLE n 1.406 0.0200 1.406 0.0200 +MP1 C12 C13 SINGLE y 1.414 0.0200 1.414 0.0200 +MP1 C12 C16 SINGLE n 1.500 0.0107 1.500 0.0107 +MP1 C13 C14 DOUBLE y 1.403 0.0200 1.403 0.0200 +MP1 C13 C17 SINGLE n 1.509 0.0100 1.509 0.0100 +MP1 C14 C15 SINGLE n 1.406 0.0200 1.406 0.0200 +MP1 C15 C21 DOUBLE n 1.435 0.0190 1.435 0.0190 +MP1 C17 C18 SINGLE n 1.519 0.0196 1.519 0.0196 MP1 N2 C21 SINGLE y 1.350 0.0200 1.350 0.0200 MP1 N2 C24 DOUBLE y 1.350 0.0200 1.350 0.0200 MP1 C21 C22 SINGLE y 1.361 0.0165 1.361 0.0165 @@ -340,23 +339,23 @@ MP1 C42 C43 DOUBLE y 1.361 0.0149 1.361 0.0149 MP1 C42 C47 SINGLE n 1.502 0.0100 1.502 0.0100 MP1 C43 C44 SINGLE y 1.361 0.0165 1.361 0.0165 MP1 C43 C46 SINGLE n 1.501 0.0106 1.501 0.0106 -MP1 C44 C45 DOUBLE n 1.435 0.0200 1.435 0.0200 +MP1 C44 C45 DOUBLE n 1.435 0.0190 1.435 0.0190 MP1 C47 C48 SINGLE n 1.526 0.0100 1.526 0.0100 MP1 C48 C49 SINGLE n 1.526 0.0100 1.526 0.0100 MP1 C49 O41 SINGLE n 1.249 0.0161 1.249 0.0161 MP1 C49 O42 DOUBLE n 1.249 0.0161 1.249 0.0161 -MP1 C1 H11 SINGLE n 1.092 0.0100 0.970 0.0162 -MP1 C1 H12 SINGLE n 1.092 0.0100 0.970 0.0162 -MP1 C1 H13 SINGLE n 1.092 0.0100 0.970 0.0162 -MP1 C15 H15 SINGLE n 1.085 0.0150 0.943 0.0200 -MP1 C16 H161 SINGLE n 1.092 0.0100 0.971 0.0135 -MP1 C16 H162 SINGLE n 1.092 0.0100 0.971 0.0135 -MP1 C16 H163 SINGLE n 1.092 0.0100 0.971 0.0135 -MP1 C17 H171 SINGLE n 1.092 0.0100 0.985 0.0107 -MP1 C17 H172 SINGLE n 1.092 0.0100 0.985 0.0107 -MP1 C18 H181 SINGLE n 1.092 0.0100 0.975 0.0134 -MP1 C18 H182 SINGLE n 1.092 0.0100 0.975 0.0134 -MP1 C18 H183 SINGLE n 1.092 0.0100 0.975 0.0134 +MP1 C1 H11 SINGLE n 1.092 0.0100 0.970 0.0160 +MP1 C1 H12 SINGLE n 1.092 0.0100 0.970 0.0160 +MP1 C1 H13 SINGLE n 1.092 0.0100 0.970 0.0160 +MP1 C15 H15 SINGLE n 1.085 0.0150 0.944 0.0100 +MP1 C16 H161 SINGLE n 1.092 0.0100 0.969 0.0149 +MP1 C16 H162 SINGLE n 1.092 0.0100 0.969 0.0149 +MP1 C16 H163 SINGLE n 1.092 0.0100 0.969 0.0149 +MP1 C17 H171 SINGLE n 1.092 0.0100 0.987 0.0188 +MP1 C17 H172 SINGLE n 1.092 0.0100 0.987 0.0188 +MP1 C18 H181 SINGLE n 1.092 0.0100 0.974 0.0161 +MP1 C18 H182 SINGLE n 1.092 0.0100 0.974 0.0161 +MP1 C18 H183 SINGLE n 1.092 0.0100 0.974 0.0161 MP1 C25 H25 SINGLE n 1.085 0.0150 0.948 0.0107 MP1 C26 H261 SINGLE n 1.092 0.0100 0.971 0.0135 MP1 C26 H262 SINGLE n 1.092 0.0100 0.971 0.0135 @@ -374,7 +373,7 @@ MP1 C37 H371 SINGLE n 1.092 0.0100 0.983 0.0149 MP1 C37 H372 SINGLE n 1.092 0.0100 0.983 0.0149 MP1 C38 H381 SINGLE n 1.092 0.0100 0.985 0.0125 MP1 C38 H382 SINGLE n 1.092 0.0100 0.985 0.0125 -MP1 C45 H45 SINGLE n 1.085 0.0150 0.943 0.0200 +MP1 C45 H45 SINGLE n 1.085 0.0150 0.944 0.0100 MP1 C46 H461 SINGLE n 1.092 0.0100 0.971 0.0135 MP1 C46 H462 SINGLE n 1.092 0.0100 0.971 0.0135 MP1 C46 H463 SINGLE n 1.092 0.0100 0.971 0.0135 @@ -390,162 +389,171 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MP1 N1 C1 H11 109.495 1.50 -MP1 N1 C1 H12 109.495 1.50 -MP1 N1 C1 H13 109.495 1.50 -MP1 H11 C1 H12 109.457 2.81 -MP1 H11 C1 H13 109.457 2.81 -MP1 H12 C1 H13 109.457 2.81 -MP1 C1 N1 C11 119.671 3.00 -MP1 C1 N1 C14 119.671 3.00 -MP1 C11 N1 C14 108.090 2.00 -MP1 N1 C11 C12 108.397 1.50 -MP1 N1 C11 C45 123.687 2.73 -MP1 C12 C11 C45 127.915 3.00 -MP1 C11 C12 C13 107.557 1.50 -MP1 C11 C12 C16 126.287 2.48 -MP1 C13 C12 C16 126.156 3.00 -MP1 C12 C13 C14 107.557 1.50 -MP1 C12 C13 C17 126.951 1.50 -MP1 C14 C13 C17 125.492 3.00 -MP1 N1 C14 C13 108.397 1.50 -MP1 N1 C14 C15 123.687 2.73 -MP1 C13 C14 C15 127.915 3.00 -MP1 C14 C15 C21 123.322 3.00 -MP1 C14 C15 H15 117.641 3.00 -MP1 C21 C15 H15 119.038 3.00 -MP1 C12 C16 H161 109.572 1.50 -MP1 C12 C16 H162 109.572 1.50 -MP1 C12 C16 H163 109.572 1.50 -MP1 H161 C16 H162 109.322 1.87 -MP1 H161 C16 H163 109.322 1.87 -MP1 H162 C16 H163 109.322 1.87 -MP1 C13 C17 C18 112.705 1.50 -MP1 C13 C17 H171 109.068 1.50 -MP1 C13 C17 H172 109.068 1.50 -MP1 C18 C17 H171 108.996 1.50 -MP1 C18 C17 H172 108.996 1.50 -MP1 H171 C17 H172 107.849 1.50 -MP1 C17 C18 H181 109.532 1.50 -MP1 C17 C18 H182 109.532 1.50 -MP1 C17 C18 H183 109.532 1.50 -MP1 H181 C18 H182 109.323 2.47 -MP1 H181 C18 H183 109.323 2.47 -MP1 H182 C18 H183 109.323 2.47 -MP1 C21 N2 C24 105.249 3.00 -MP1 C15 C21 N2 122.751 3.00 -MP1 C15 C21 C22 128.506 3.00 -MP1 N2 C21 C22 108.743 1.50 -MP1 C21 C22 C23 108.632 3.00 -MP1 C21 C22 C26 126.624 1.50 -MP1 C23 C22 C26 124.744 3.00 -MP1 C22 C23 C24 108.632 3.00 -MP1 C22 C23 C27 125.891 1.50 -MP1 C24 C23 C27 125.476 3.00 -MP1 N2 C24 C23 108.743 1.50 -MP1 N2 C24 C25 122.751 3.00 -MP1 C23 C24 C25 128.506 3.00 -MP1 C24 C25 C31 124.237 3.00 -MP1 C24 C25 H25 117.882 3.00 -MP1 C31 C25 H25 117.882 3.00 -MP1 C22 C26 H261 109.572 1.50 -MP1 C22 C26 H262 109.572 1.50 -MP1 C22 C26 H263 109.572 1.50 -MP1 H261 C26 H262 109.322 1.87 -MP1 H261 C26 H263 109.322 1.87 -MP1 H262 C26 H263 109.322 1.87 -MP1 C23 C27 C28 112.705 1.50 -MP1 C23 C27 H271 109.068 1.50 -MP1 C23 C27 H272 109.068 1.50 -MP1 C28 C27 H271 108.996 1.50 -MP1 C28 C27 H272 108.996 1.50 -MP1 H271 C27 H272 107.849 1.50 -MP1 C27 C28 H281 109.532 1.50 -MP1 C27 C28 H282 109.532 1.50 -MP1 C27 C28 H283 109.532 1.50 -MP1 H281 C28 H282 109.323 2.47 -MP1 H281 C28 H283 109.323 2.47 -MP1 H282 C28 H283 109.323 2.47 -MP1 C31 N3 C34 105.249 3.00 -MP1 C25 C31 N3 122.751 3.00 -MP1 C25 C31 C32 128.506 3.00 -MP1 N3 C31 C32 108.743 1.50 -MP1 C31 C32 C33 108.632 3.00 -MP1 C31 C32 C36 126.624 1.50 -MP1 C33 C32 C36 124.744 3.00 -MP1 C32 C33 C34 108.632 3.00 -MP1 C32 C33 C37 125.990 1.50 -MP1 C34 C33 C37 125.377 3.00 -MP1 N3 C34 C33 108.743 1.50 -MP1 N3 C34 C35 122.751 3.00 -MP1 C33 C34 C35 128.506 3.00 -MP1 C34 C35 C41 124.237 3.00 -MP1 C34 C35 H35 117.882 3.00 -MP1 C41 C35 H35 117.882 3.00 -MP1 C32 C36 H361 109.572 1.50 -MP1 C32 C36 H362 109.572 1.50 -MP1 C32 C36 H363 109.572 1.50 -MP1 H361 C36 H362 109.322 1.87 -MP1 H361 C36 H363 109.322 1.87 -MP1 H362 C36 H363 109.322 1.87 -MP1 C33 C37 C38 113.932 3.00 -MP1 C33 C37 H371 109.001 1.50 -MP1 C33 C37 H372 109.001 1.50 -MP1 C38 C37 H371 108.631 1.50 -MP1 C38 C37 H372 108.631 1.50 -MP1 H371 C37 H372 107.419 2.31 -MP1 C37 C38 C39 114.716 3.00 -MP1 C37 C38 H381 108.790 1.50 -MP1 C37 C38 H382 108.790 1.50 -MP1 C39 C38 H381 108.586 1.50 -MP1 C39 C38 H382 108.586 1.50 -MP1 H381 C38 H382 107.505 1.50 -MP1 C38 C39 O31 117.968 3.00 -MP1 C38 C39 O32 117.968 3.00 -MP1 O31 C39 O32 124.063 1.82 -MP1 C41 N4 C44 105.249 3.00 -MP1 C35 C41 N4 122.751 3.00 -MP1 C35 C41 C42 128.506 3.00 -MP1 N4 C41 C42 108.743 1.50 -MP1 C41 C42 C43 108.632 3.00 -MP1 C41 C42 C47 125.377 3.00 -MP1 C43 C42 C47 125.990 1.50 -MP1 C42 C43 C44 108.632 3.00 -MP1 C42 C43 C46 124.744 3.00 -MP1 C44 C43 C46 126.624 1.50 -MP1 N4 C44 C43 108.743 1.50 -MP1 N4 C44 C45 122.751 3.00 -MP1 C43 C44 C45 128.506 3.00 -MP1 C11 C45 C44 123.322 3.00 -MP1 C11 C45 H45 117.641 3.00 -MP1 C44 C45 H45 119.038 3.00 -MP1 C43 C46 H461 109.572 1.50 -MP1 C43 C46 H462 109.572 1.50 -MP1 C43 C46 H463 109.572 1.50 -MP1 H461 C46 H462 109.322 1.87 -MP1 H461 C46 H463 109.322 1.87 -MP1 H462 C46 H463 109.322 1.87 -MP1 C42 C47 C48 113.932 3.00 -MP1 C42 C47 H471 109.001 1.50 -MP1 C42 C47 H472 109.001 1.50 -MP1 C48 C47 H471 108.631 1.50 -MP1 C48 C47 H472 108.631 1.50 -MP1 H471 C47 H472 107.419 2.31 -MP1 C47 C48 C49 114.716 3.00 -MP1 C47 C48 H481 108.790 1.50 -MP1 C47 C48 H482 108.790 1.50 -MP1 C49 C48 H481 108.586 1.50 -MP1 C49 C48 H482 108.586 1.50 -MP1 H481 C48 H482 107.505 1.50 -MP1 C48 C49 O41 117.968 3.00 -MP1 C48 C49 O42 117.968 3.00 -MP1 O41 C49 O42 124.063 1.82 -MP1 N3 CU N2 90.0 5.0 -MP1 N3 CU N1 180.0 5.0 -MP1 N3 CU N4 90.0 5.0 -MP1 N2 CU N1 90.0 5.0 -MP1 N2 CU N4 180.0 5.0 -MP1 N1 CU N4 90.0 5.0 +MP1 CU N1 C1 109.47 5.0 +MP1 CU N1 C11 109.47 5.0 +MP1 CU N1 C14 109.47 5.0 +MP1 CU N2 C21 127.3755 5.0 +MP1 CU N2 C24 127.3755 5.0 +MP1 CU N3 C31 127.3755 5.0 +MP1 CU N3 C34 127.3755 5.0 +MP1 CU N4 C41 127.3755 5.0 +MP1 CU N4 C44 127.3755 5.0 +MP1 N1 C1 H11 109.462 1.50 +MP1 N1 C1 H12 109.462 1.50 +MP1 N1 C1 H13 109.462 1.50 +MP1 H11 C1 H12 109.447 1.93 +MP1 H11 C1 H13 109.447 1.93 +MP1 H12 C1 H13 109.447 1.93 +MP1 C1 N1 C11 119.650 3.00 +MP1 C1 N1 C14 119.650 3.00 +MP1 C11 N1 C14 110.384 3.00 +MP1 N1 C11 C12 108.697 3.00 +MP1 N1 C11 C45 123.178 3.00 +MP1 C12 C11 C45 128.125 3.00 +MP1 C11 C12 C13 108.867 1.50 +MP1 C11 C12 C16 124.158 1.50 +MP1 C13 C12 C16 126.975 3.00 +MP1 C12 C13 C14 107.903 1.50 +MP1 C12 C13 C17 127.237 1.50 +MP1 C14 C13 C17 124.861 3.00 +MP1 N1 C14 C13 108.697 3.00 +MP1 N1 C14 C15 123.178 3.00 +MP1 C13 C14 C15 128.125 3.00 +MP1 C14 C15 C21 131.370 3.00 +MP1 C14 C15 H15 114.172 3.00 +MP1 C21 C15 H15 114.458 3.00 +MP1 C12 C16 H161 109.573 1.50 +MP1 C12 C16 H162 109.573 1.50 +MP1 C12 C16 H163 109.573 1.50 +MP1 H161 C16 H162 109.306 2.10 +MP1 H161 C16 H163 109.306 2.10 +MP1 H162 C16 H163 109.306 2.10 +MP1 C13 C17 C18 112.759 2.08 +MP1 C13 C17 H171 110.079 3.00 +MP1 C13 C17 H172 110.079 3.00 +MP1 C18 C17 H171 108.594 3.00 +MP1 C18 C17 H172 108.594 3.00 +MP1 H171 C17 H172 107.123 3.00 +MP1 C17 C18 H181 109.703 3.00 +MP1 C17 C18 H182 109.703 3.00 +MP1 C17 C18 H183 109.703 3.00 +MP1 H181 C18 H182 109.357 2.19 +MP1 H181 C18 H183 109.357 2.19 +MP1 H182 C18 H183 109.357 2.19 +MP1 C21 N2 C24 105.249 3.00 +MP1 C15 C21 N2 122.751 3.00 +MP1 C15 C21 C22 128.506 3.00 +MP1 N2 C21 C22 108.743 1.50 +MP1 C21 C22 C23 108.632 3.00 +MP1 C21 C22 C26 126.624 1.50 +MP1 C23 C22 C26 124.744 3.00 +MP1 C22 C23 C24 108.632 3.00 +MP1 C22 C23 C27 125.891 1.50 +MP1 C24 C23 C27 125.476 3.00 +MP1 N2 C24 C23 108.743 1.50 +MP1 N2 C24 C25 122.751 3.00 +MP1 C23 C24 C25 128.506 3.00 +MP1 C24 C25 C31 124.237 3.00 +MP1 C24 C25 H25 117.882 3.00 +MP1 C31 C25 H25 117.882 3.00 +MP1 C22 C26 H261 109.572 1.50 +MP1 C22 C26 H262 109.572 1.50 +MP1 C22 C26 H263 109.572 1.50 +MP1 H261 C26 H262 109.322 1.87 +MP1 H261 C26 H263 109.322 1.87 +MP1 H262 C26 H263 109.322 1.87 +MP1 C23 C27 C28 112.705 1.50 +MP1 C23 C27 H271 109.068 1.50 +MP1 C23 C27 H272 109.068 1.50 +MP1 C28 C27 H271 108.996 1.50 +MP1 C28 C27 H272 108.996 1.50 +MP1 H271 C27 H272 107.849 1.50 +MP1 C27 C28 H281 109.532 1.50 +MP1 C27 C28 H282 109.532 1.50 +MP1 C27 C28 H283 109.532 1.50 +MP1 H281 C28 H282 109.323 2.47 +MP1 H281 C28 H283 109.323 2.47 +MP1 H282 C28 H283 109.323 2.47 +MP1 C31 N3 C34 105.249 3.00 +MP1 C25 C31 N3 122.751 3.00 +MP1 C25 C31 C32 128.506 3.00 +MP1 N3 C31 C32 108.743 1.50 +MP1 C31 C32 C33 108.632 3.00 +MP1 C31 C32 C36 126.624 1.50 +MP1 C33 C32 C36 124.744 3.00 +MP1 C32 C33 C34 108.632 3.00 +MP1 C32 C33 C37 125.990 1.50 +MP1 C34 C33 C37 125.377 3.00 +MP1 N3 C34 C33 108.743 1.50 +MP1 N3 C34 C35 122.751 3.00 +MP1 C33 C34 C35 128.506 3.00 +MP1 C34 C35 C41 124.237 3.00 +MP1 C34 C35 H35 117.882 3.00 +MP1 C41 C35 H35 117.882 3.00 +MP1 C32 C36 H361 109.572 1.50 +MP1 C32 C36 H362 109.572 1.50 +MP1 C32 C36 H363 109.572 1.50 +MP1 H361 C36 H362 109.322 1.87 +MP1 H361 C36 H363 109.322 1.87 +MP1 H362 C36 H363 109.322 1.87 +MP1 C33 C37 C38 113.932 3.00 +MP1 C33 C37 H371 109.001 1.50 +MP1 C33 C37 H372 109.001 1.50 +MP1 C38 C37 H371 108.631 1.50 +MP1 C38 C37 H372 108.631 1.50 +MP1 H371 C37 H372 107.419 2.31 +MP1 C37 C38 C39 114.716 3.00 +MP1 C37 C38 H381 108.790 1.50 +MP1 C37 C38 H382 108.790 1.50 +MP1 C39 C38 H381 108.586 1.50 +MP1 C39 C38 H382 108.586 1.50 +MP1 H381 C38 H382 107.505 1.50 +MP1 C38 C39 O31 117.968 3.00 +MP1 C38 C39 O32 117.968 3.00 +MP1 O31 C39 O32 124.063 1.82 +MP1 C41 N4 C44 105.249 3.00 +MP1 C35 C41 N4 122.751 3.00 +MP1 C35 C41 C42 128.506 3.00 +MP1 N4 C41 C42 108.743 1.50 +MP1 C41 C42 C43 108.632 3.00 +MP1 C41 C42 C47 125.377 3.00 +MP1 C43 C42 C47 125.990 1.50 +MP1 C42 C43 C44 108.632 3.00 +MP1 C42 C43 C46 124.744 3.00 +MP1 C44 C43 C46 126.624 1.50 +MP1 N4 C44 C43 108.743 1.50 +MP1 N4 C44 C45 122.751 3.00 +MP1 C43 C44 C45 128.506 3.00 +MP1 C11 C45 C44 131.370 3.00 +MP1 C11 C45 H45 114.172 3.00 +MP1 C44 C45 H45 114.458 3.00 +MP1 C43 C46 H461 109.572 1.50 +MP1 C43 C46 H462 109.572 1.50 +MP1 C43 C46 H463 109.572 1.50 +MP1 H461 C46 H462 109.322 1.87 +MP1 H461 C46 H463 109.322 1.87 +MP1 H462 C46 H463 109.322 1.87 +MP1 C42 C47 C48 113.932 3.00 +MP1 C42 C47 H471 109.001 1.50 +MP1 C42 C47 H472 109.001 1.50 +MP1 C48 C47 H471 108.631 1.50 +MP1 C48 C47 H472 108.631 1.50 +MP1 H471 C47 H472 107.419 2.31 +MP1 C47 C48 C49 114.716 3.00 +MP1 C47 C48 H481 108.790 1.50 +MP1 C47 C48 H482 108.790 1.50 +MP1 C49 C48 H481 108.586 1.50 +MP1 C49 C48 H482 108.586 1.50 +MP1 H481 C48 H482 107.505 1.50 +MP1 C48 C49 O41 117.968 3.00 +MP1 C48 C49 O42 117.968 3.00 +MP1 O41 C49 O42 124.063 1.82 +MP1 N3 CU N2 90.1 5.84 +MP1 N3 CU N1 180.0 9.61 +MP1 N3 CU N4 90.1 5.84 +MP1 N2 CU N1 90.1 5.84 +MP1 N2 CU N4 180.0 9.61 +MP1 N1 CU N4 90.1 5.84 loop_ _chem_comp_tor.comp_id @@ -557,75 +565,67 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MP1 sp2_sp3_1 C11 N1 C1 H11 150.000 10.0 6 -MP1 const_14 C22 C21 N2 C24 0.000 0.0 1 -MP1 const_69 C23 C24 N2 C21 0.000 0.0 1 -MP1 const_16 N2 C21 C22 C23 0.000 0.0 1 -MP1 const_19 C15 C21 C22 C26 0.000 0.0 1 -MP1 const_20 C21 C22 C23 C24 0.000 0.0 1 -MP1 const_23 C26 C22 C23 C27 0.000 0.0 1 -MP1 sp2_sp3_19 C21 C22 C26 H261 150.000 20.0 6 -MP1 const_24 C22 C23 C24 N2 0.000 0.0 1 -MP1 const_27 C27 C23 C24 C25 0.000 0.0 1 -MP1 sp2_sp3_26 C22 C23 C27 C28 -90.000 20.0 6 -MP1 sp2_sp2_71 C23 C24 C25 C31 180.000 5.0 2 -MP1 sp2_sp2_74 N2 C24 C25 H25 180.000 5.0 2 -MP1 sp2_sp2_75 C24 C25 C31 C32 180.000 5.0 2 -MP1 sp2_sp2_78 H25 C25 C31 N3 180.000 5.0 2 -MP1 sp3_sp3_10 C23 C27 C28 H281 180.000 10.0 3 -MP1 const_28 C32 C31 N3 C34 0.000 0.0 1 -MP1 const_79 C33 C34 N3 C31 0.000 0.0 1 -MP1 sp2_sp2_3 C45 C11 N1 C1 0.000 20.0 2 -MP1 sp2_sp2_6 C15 C14 N1 C1 0.000 20.0 2 -MP1 const_30 N3 C31 C32 C33 0.000 0.0 1 -MP1 const_33 C25 C31 C32 C36 0.000 0.0 1 -MP1 const_34 C31 C32 C33 C34 0.000 0.0 1 -MP1 const_37 C36 C32 C33 C37 0.000 0.0 1 -MP1 sp2_sp3_31 C31 C32 C36 H361 150.000 20.0 6 -MP1 const_38 C32 C33 C34 N3 0.000 0.0 1 -MP1 const_41 C37 C33 C34 C35 0.000 0.0 1 -MP1 sp2_sp3_38 C32 C33 C37 C38 -90.000 20.0 6 -MP1 sp2_sp2_81 C33 C34 C35 C41 180.000 5.0 2 -MP1 sp2_sp2_84 N3 C34 C35 H35 180.000 5.0 2 -MP1 sp2_sp2_85 C34 C35 C41 C42 180.000 5.0 2 -MP1 sp2_sp2_88 H35 C35 C41 N4 180.000 5.0 2 -MP1 sp3_sp3_19 C33 C37 C38 C39 180.000 10.0 3 -MP1 sp2_sp3_44 O31 C39 C38 C37 120.000 20.0 6 -MP1 const_sp2_sp2_2 N1 C11 C12 C13 0.000 0.0 1 -MP1 const_sp2_sp2_5 C45 C11 C12 C16 0.000 0.0 1 -MP1 sp2_sp2_57 N1 C11 C45 C44 180.000 5.0 2 -MP1 sp2_sp2_60 C12 C11 C45 H45 180.000 5.0 2 -MP1 const_42 C42 C41 N4 C44 0.000 0.0 1 -MP1 const_89 C43 C44 N4 C41 0.000 0.0 1 -MP1 const_44 N4 C41 C42 C43 0.000 0.0 1 -MP1 const_47 C35 C41 C42 C47 0.000 0.0 1 -MP1 const_48 C41 C42 C43 C44 0.000 0.0 1 -MP1 const_51 C47 C42 C43 C46 0.000 0.0 1 -MP1 sp2_sp3_50 C41 C42 C47 C48 -90.000 20.0 6 -MP1 const_52 C42 C43 C44 N4 0.000 0.0 1 -MP1 const_55 C46 C43 C44 C45 0.000 0.0 1 -MP1 sp2_sp3_55 C42 C43 C46 H461 150.000 20.0 6 -MP1 sp2_sp2_91 C43 C44 C45 C11 180.000 5.0 2 -MP1 sp2_sp2_94 N4 C44 C45 H45 180.000 5.0 2 -MP1 sp3_sp3_28 C42 C47 C48 C49 180.000 10.0 3 -MP1 sp2_sp3_62 O41 C49 C48 C47 120.000 20.0 6 -MP1 const_sp2_sp2_6 C11 C12 C13 C14 0.000 0.0 1 -MP1 const_sp2_sp2_9 C16 C12 C13 C17 0.000 0.0 1 -MP1 sp2_sp3_7 C11 C12 C16 H161 150.000 20.0 6 -MP1 const_10 C12 C13 C14 N1 0.000 0.0 1 -MP1 const_13 C17 C13 C14 C15 0.000 0.0 1 -MP1 sp2_sp3_14 C12 C13 C17 C18 -90.000 20.0 6 -MP1 sp2_sp2_61 N1 C14 C15 C21 180.000 5.0 2 -MP1 sp2_sp2_64 C13 C14 C15 H15 180.000 5.0 2 -MP1 sp2_sp2_65 C14 C15 C21 C22 180.000 5.0 2 -MP1 sp2_sp2_68 H15 C15 C21 N2 180.000 5.0 2 -MP1 sp3_sp3_1 C13 C17 C18 H181 180.000 10.0 3 +MP1 sp3_sp3_1 C11 N1 C1 H11 150.000 10.0 6 +MP1 const_0 C15 C21 N2 C24 180.000 0.0 1 +MP1 const_1 C25 C24 N2 C21 180.000 0.0 1 +MP1 const_2 C15 C21 C22 C26 0.000 0.0 1 +MP1 const_3 C26 C22 C23 C27 0.000 0.0 1 +MP1 sp2_sp3_1 C21 C22 C26 H261 150.000 20.0 6 +MP1 const_4 C27 C23 C24 C25 0.000 0.0 1 +MP1 sp2_sp3_2 C22 C23 C27 C28 -90.000 20.0 6 +MP1 sp2_sp2_1 N2 C24 C25 C31 0.000 5.0 2 +MP1 sp2_sp2_2 C24 C25 C31 N3 0.000 5.0 2 +MP1 sp3_sp3_2 C23 C27 C28 H281 180.000 10.0 3 +MP1 const_5 C25 C31 N3 C34 180.000 0.0 1 +MP1 const_6 C35 C34 N3 C31 180.000 0.0 1 +MP1 sp2_sp3_3 C45 C11 N1 C1 0.000 20.0 2 +MP1 sp2_sp3_4 C15 C14 N1 C1 0.000 20.0 2 +MP1 const_7 C25 C31 C32 C36 0.000 0.0 1 +MP1 const_8 C36 C32 C33 C37 0.000 0.0 1 +MP1 sp2_sp3_5 C31 C32 C36 H361 150.000 20.0 6 +MP1 const_9 C37 C33 C34 C35 0.000 0.0 1 +MP1 sp2_sp3_6 C32 C33 C37 C38 -90.000 20.0 6 +MP1 sp2_sp2_3 N3 C34 C35 C41 0.000 5.0 2 +MP1 sp2_sp2_4 C34 C35 C41 N4 0.000 5.0 2 +MP1 sp3_sp3_3 C33 C37 C38 C39 180.000 10.0 3 +MP1 sp2_sp3_7 O31 C39 C38 C37 120.000 20.0 6 +MP1 sp2_sp2_5 C45 C11 C12 C16 0.000 5.0 1 +MP1 sp2_sp2_6 N1 C11 C45 C44 180.000 5.0 2 +MP1 const_10 C35 C41 N4 C44 180.000 0.0 1 +MP1 const_11 C45 C44 N4 C41 180.000 0.0 1 +MP1 const_12 C35 C41 C42 C47 0.000 0.0 1 +MP1 const_13 C47 C42 C43 C46 0.000 0.0 1 +MP1 sp2_sp3_8 C41 C42 C47 C48 -90.000 20.0 6 +MP1 const_14 C46 C43 C44 C45 0.000 0.0 1 +MP1 sp2_sp3_9 C42 C43 C46 H461 150.000 20.0 6 +MP1 sp2_sp2_7 N4 C44 C45 C11 0.000 5.0 2 +MP1 sp3_sp3_4 C42 C47 C48 C49 180.000 10.0 3 +MP1 sp2_sp3_10 O41 C49 C48 C47 120.000 20.0 6 +MP1 sp2_sp2_8 C16 C12 C13 C17 0.000 5.0 1 +MP1 sp2_sp3_11 C11 C12 C16 H161 150.000 20.0 6 +MP1 sp2_sp2_9 C17 C13 C14 C15 0.000 5.0 1 +MP1 sp2_sp3_12 C12 C13 C17 C18 -90.000 20.0 6 +MP1 sp2_sp2_10 N1 C14 C15 C21 180.000 5.0 2 +MP1 sp2_sp2_11 C14 C15 C21 N2 0.000 5.0 2 +MP1 sp3_sp3_5 C13 C17 C18 H181 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MP1 plan-11 CU 0.060 +MP1 plan-11 N2 0.060 +MP1 plan-11 C21 0.060 +MP1 plan-11 C24 0.060 +MP1 plan-12 CU 0.060 +MP1 plan-12 N3 0.060 +MP1 plan-12 C31 0.060 +MP1 plan-12 C34 0.060 +MP1 plan-13 CU 0.060 +MP1 plan-13 N4 0.060 +MP1 plan-13 C41 0.060 +MP1 plan-13 C44 0.060 MP1 plan-1 C15 0.020 MP1 plan-1 C21 0.020 MP1 plan-1 C22 0.020 @@ -644,7 +644,6 @@ MP1 plan-2 C35 0.020 MP1 plan-2 C36 0.020 MP1 plan-2 C37 0.020 MP1 plan-2 N3 0.020 -MP1 plan-3 C1 0.020 MP1 plan-3 C11 0.020 MP1 plan-3 C12 0.020 MP1 plan-3 C13 0.020 @@ -719,14 +718,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MP1 acedrg 290 "dictionary generator" -MP1 acedrg_database 12 "data source" -MP1 rdkit 2019.09.1 "Chemoinformatics tool" -MP1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MP1 servalcat 0.4.62 'optimization tool' +MP1 acedrg 312 'dictionary generator' +MP1 'acedrg_database' 12 'data source' +MP1 rdkit 2019.09.1 'Chemoinformatics tool' +MP1 servalcat 0.4.93 'optimization tool' +MP1 metalCoord 0.1.68 'metal coordination analysis' diff --git a/m/MQP.cif b/m/MQP.cif index fd19126499..fda4bcb4bc 100644 --- a/m/MQP.cif +++ b/m/MQP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MQP MQP "[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron" NON-POLYMER 76 48 . data_comp_MQP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MQP FE FE FE FE 2.00 -9.700 31.681 -5.071 -MQP CAZ CAZ C CR16 0 -6.287 27.575 -7.247 -MQP CBA CBA C CR16 0 -5.262 26.832 -7.809 -MQP CBB CBB C CR16 0 -4.096 27.448 -8.201 -MQP CBC CBC C CR16 0 -3.948 28.805 -8.034 -MQP CBD CBD C CR16 0 -4.969 29.553 -7.472 -MQP CAY CAY C CR6 0 -6.152 28.946 -7.071 -MQP CAA CAA C C 0 -7.261 29.754 -6.462 -MQP CAJ CAJ C CR5 0 -7.176 30.008 -5.090 -MQP CAK CAK C CR15 0 -6.468 29.284 -4.144 -MQP CAL CAL C CR15 0 -6.648 29.870 -2.958 -MQP CAM CAM C CR5 0 -7.471 30.968 -3.145 -MQP NAN NAN N NRD5 -1 -7.824 31.048 -4.470 -MQP CAH CAH C CR5 0 -8.281 30.190 -7.315 -MQP NAI NAI N NRD5 0 -9.483 30.689 -6.869 -MQP CAG CAG C CR15 0 -8.264 30.213 -8.700 -MQP CAF CAF C CR15 0 -9.436 30.695 -9.118 -MQP CAE CAE C CR5 0 -10.205 30.983 -8.002 -MQP CAD CAD C C 0 -11.505 31.501 -7.982 -MQP CBQ CBQ C CR6 0 -12.303 31.371 -9.247 -MQP CBR CBR C CR16 0 -13.010 30.209 -9.524 -MQP CBS CBS C CR16 0 -13.746 30.094 -10.692 -MQP CBT CBT C CR16 0 -13.785 31.134 -11.591 -MQP CBU CBU C CR16 0 -13.090 32.292 -11.329 -MQP CBV CBV C CR16 0 -12.353 32.413 -10.163 -MQP CAW CAW C CR5 0 -12.130 32.123 -6.892 -MQP NAX NAX N NRD5 -1 -11.473 32.495 -5.740 -MQP CAV CAV C CR15 0 -13.471 32.453 -6.778 -MQP CAU CAU C CR15 0 -13.654 33.034 -5.591 -MQP CAT CAT C CR5 0 -12.431 33.077 -4.940 -MQP CAC CAC C C 0 -12.171 33.609 -3.670 -MQP CBK CBK C CR6 0 -13.261 34.423 -3.034 -MQP CBL CBL C CR16 0 -13.397 35.774 -3.323 -MQP CBM CBM C CR16 0 -14.403 36.523 -2.735 -MQP CBN CBN C CR16 0 -15.281 35.932 -1.856 -MQP CBO CBO C CR16 0 -15.159 34.594 -1.560 -MQP CBP CBP C CR16 0 -14.155 33.841 -2.145 -MQP CAR CAR C CR5 0 -10.991 33.453 -2.933 -MQP NAS NAS N NRD5 0 -10.039 32.499 -3.206 -MQP CAQ CAQ C CR15 0 -10.579 34.206 -1.844 -MQP CAP CAP C CR15 0 -9.404 33.727 -1.430 -MQP CAO CAO C CR5 0 -9.061 32.666 -2.253 -MQP CAB CAB C C 0 -7.911 31.872 -2.174 -MQP CBE CBE C CR6 0 -7.068 31.998 -0.938 -MQP CBF CBF C CR16 0 -7.382 31.282 0.210 -MQP CBG CBG C CR16 0 -6.604 31.400 1.349 -MQP CBH CBH C CR16 0 -5.509 32.234 1.356 -MQP CBI CBI C CR16 0 -5.188 32.951 0.227 -MQP CBJ CBJ C CR16 0 -5.962 32.836 -0.915 -MQP H1 H1 H H 0 -7.082 27.147 -6.980 -MQP H2 H2 H H 0 -5.365 25.902 -7.923 -MQP H3 H3 H H 0 -3.399 26.939 -8.584 -MQP H4 H4 H H 0 -3.149 29.228 -8.302 -MQP H5 H5 H H 0 -4.860 30.482 -7.360 -MQP H6 H6 H H 0 -5.948 28.515 -4.308 -MQP H7 H7 H H 0 -6.277 29.587 -2.139 -MQP H8 H8 H H 0 -7.552 29.935 -9.252 -MQP H9 H9 H H 0 -9.694 30.817 -10.017 -MQP H10 H10 H H 0 -12.988 29.492 -8.913 -MQP H11 H11 H H 0 -14.222 29.299 -10.870 -MQP H12 H12 H H 0 -14.287 31.053 -12.387 -MQP H13 H13 H H 0 -13.116 33.006 -11.945 -MQP H14 H14 H H 0 -11.879 33.209 -9.991 -MQP H15 H15 H H 0 -14.140 32.298 -7.424 -MQP H16 H16 H H 0 -14.474 33.358 -5.257 -MQP H17 H17 H H 0 -12.800 36.186 -3.923 -MQP H18 H18 H H 0 -14.486 37.440 -2.938 -MQP H19 H19 H H 0 -15.967 36.444 -1.456 -MQP H20 H20 H H 0 -15.760 34.188 -0.958 -MQP H21 H21 H H 0 -14.077 32.925 -1.938 -MQP H22 H22 H H 0 -11.046 34.930 -1.460 -MQP H23 H23 H H 0 -8.900 34.055 -0.704 -MQP H24 H24 H H 0 -8.129 30.708 0.213 -MQP H25 H25 H H 0 -6.825 30.908 2.122 -MQP H26 H26 H H 0 -4.980 32.313 2.134 -MQP H27 H27 H H 0 -4.438 33.523 0.230 -MQP H28 H28 H H 0 -5.735 33.330 -1.685 +MQP FE FE FE FE 2.00 -9.729 31.647 -5.073 +MQP CAZ CAZ C CR16 0 -6.151 27.794 -7.650 +MQP CBA CBA C CR16 0 -5.098 27.070 -8.183 +MQP CBB CBB C CR16 0 -3.832 27.603 -8.202 +MQP CBC CBC C CR16 0 -3.617 28.866 -7.706 +MQP CBD CBD C CR16 0 -4.666 29.594 -7.170 +MQP CAY CAY C CR6 0 -5.970 29.103 -7.206 +MQP CAA CAA C C 0 -7.112 29.871 -6.578 +MQP CAJ CAJ C CR5 0 -6.984 30.197 -5.187 +MQP CAK CAK C CR15 0 -6.099 29.614 -4.285 +MQP CAL CAL C CR15 0 -6.322 30.129 -3.079 +MQP CAM CAM C CR5 0 -7.355 31.052 -3.174 +MQP NAN NAN N NRD5 -1 -7.827 31.026 -4.471 +MQP CAH CAH C CR5 0 -8.283 30.100 -7.380 +MQP NAI NAI N NRD5 1 -9.425 30.761 -6.960 +MQP CAG CAG C CR15 0 -8.473 29.731 -8.706 +MQP CAF CAF C CR15 0 -9.683 30.121 -9.090 +MQP CAE CAE C CR5 0 -10.299 30.783 -8.035 +MQP CAD CAD C C 0 -11.619 31.350 -8.010 +MQP CBQ CBQ C CR6 0 -12.489 31.277 -9.245 +MQP CBR CBR C CR16 0 -13.720 30.624 -9.201 +MQP CBS CBS C CR16 0 -14.511 30.516 -10.333 +MQP CBT CBT C CR16 0 -14.061 30.993 -11.541 +MQP CBU CBU C CR16 0 -12.827 31.592 -11.620 +MQP CBV CBV C CR16 0 -12.031 31.701 -10.492 +MQP CAW CAW C CR5 0 -12.142 32.178 -6.959 +MQP NAX NAX N NRD5 -1 -11.621 32.290 -5.682 +MQP CAV CAV C CR15 0 -13.243 33.026 -7.045 +MQP CAU CAU C CR15 0 -13.413 33.622 -5.869 +MQP CAT CAT C CR5 0 -12.425 33.182 -4.996 +MQP CAC CAC C C 0 -12.260 33.592 -3.629 +MQP CBK CBK C CR6 0 -13.423 34.292 -2.962 +MQP CBL CBL C CR16 0 -13.296 35.601 -2.503 +MQP CBM CBM C CR16 0 -14.369 36.264 -1.931 +MQP CBN CBN C CR16 0 -15.606 35.668 -1.885 +MQP CBO CBO C CR16 0 -15.771 34.403 -2.394 +MQP CBP CBP C CR16 0 -14.702 33.736 -2.968 +MQP CAR CAR C CR5 0 -11.125 33.293 -2.798 +MQP NAS NAS N NRD5 1 -10.035 32.530 -3.183 +MQP CAQ CAQ C CR15 0 -10.922 33.683 -1.478 +MQP CAP CAP C CR15 0 -9.756 33.202 -1.063 +MQP CAO CAO C CR5 0 -9.180 32.468 -2.094 +MQP CAB CAB C C 0 -7.917 31.780 -2.075 +MQP CBE CBE C CR6 0 -7.037 32.003 -0.866 +MQP CBF CBF C CR16 0 -7.425 31.532 0.387 +MQP CBG CBG C CR16 0 -6.610 31.691 1.495 +MQP CBH CBH C CR16 0 -5.358 32.241 1.359 +MQP CBI CBI C CR16 0 -4.925 32.650 0.121 +MQP CBJ CBJ C CR16 0 -5.737 32.492 -0.991 +MQP H1 H1 H H 0 -7.017 27.424 -7.657 +MQP H2 H2 H H 0 -5.249 26.203 -8.523 +MQP H3 H3 H H 0 -3.112 27.103 -8.555 +MQP H4 H4 H H 0 -2.749 29.234 -7.718 +MQP H5 H5 H H 0 -4.508 30.466 -6.850 +MQP H6 H6 H H 0 -5.431 28.982 -4.492 +MQP H7 H7 H H 0 -5.837 29.922 -2.298 +MQP H8 H8 H H 0 -7.856 29.271 -9.248 +MQP H9 H9 H H 0 -10.049 29.982 -9.945 +MQP H10 H10 H H 0 -14.045 30.305 -8.377 +MQP H11 H11 H H 0 -15.357 30.105 -10.276 +MQP H12 H12 H H 0 -14.598 30.910 -12.313 +MQP H13 H13 H H 0 -12.516 31.920 -12.447 +MQP H14 H14 H H 0 -11.194 32.127 -10.557 +MQP H15 H15 H H 0 -13.783 33.161 -7.805 +MQP H16 H16 H H 0 -14.087 34.250 -5.670 +MQP H17 H17 H H 0 -12.449 36.014 -2.513 +MQP H18 H18 H H 0 -14.252 37.132 -1.583 +MQP H19 H19 H H 0 -16.339 36.126 -1.505 +MQP H20 H20 H H 0 -16.619 33.991 -2.364 +MQP H21 H21 H H 0 -14.824 32.862 -3.297 +MQP H22 H22 H H 0 -11.504 34.209 -0.959 +MQP H23 H23 H H 0 -9.392 33.334 -0.206 +MQP H24 H24 H H 0 -8.288 31.170 0.497 +MQP H25 H25 H H 0 -6.910 31.409 2.343 +MQP H26 H26 H H 0 -4.798 32.337 2.113 +MQP H27 H27 H H 0 -4.066 33.027 0.024 +MQP H28 H28 H H 0 -5.434 32.794 -1.830 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MQP NAI FE SING n 1.91 0.04 1.91 0.04 -MQP NAX FE SING n 1.91 0.04 1.91 0.04 -MQP FE NAN SING n 1.91 0.04 1.91 0.04 -MQP FE NAS SING n 1.91 0.04 1.91 0.04 +MQP NAI FE SINGLE n 2.01 0.08 2.01 0.08 +MQP NAX FE SINGLE n 2.01 0.08 2.01 0.08 +MQP FE NAN SINGLE n 2.01 0.08 2.01 0.08 +MQP FE NAS SINGLE n 2.01 0.08 2.01 0.08 MQP CBT CBU DOUBLE y 1.376 0.0151 1.376 0.0151 MQP CBS CBT SINGLE y 1.376 0.0130 1.376 0.0130 MQP CBU CBV SINGLE y 1.385 0.0100 1.385 0.0100 @@ -286,148 +285,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MQP CBA CAZ CAY 120.559 1.50 -MQP CBA CAZ H1 119.724 1.50 -MQP CAY CAZ H1 119.717 1.50 -MQP CBB CBA CAZ 120.230 1.50 -MQP CBB CBA H2 119.940 1.50 -MQP CAZ CBA H2 119.830 1.50 -MQP CBC CBB CBA 119.922 1.50 -MQP CBC CBB H3 120.039 1.50 -MQP CBA CBB H3 120.039 1.50 -MQP CBB CBC CBD 120.230 1.50 -MQP CBB CBC H4 119.940 1.50 -MQP CBD CBC H4 119.830 1.50 -MQP CBC CBD CAY 120.559 1.50 -MQP CBC CBD H5 119.724 1.50 -MQP CAY CBD H5 119.717 1.50 -MQP CBD CAY CAZ 118.500 1.50 -MQP CBD CAY CAA 120.750 1.50 -MQP CAZ CAY CAA 120.750 1.50 -MQP CAH CAA CAY 116.754 3.00 -MQP CAH CAA CAJ 126.493 3.00 -MQP CAY CAA CAJ 116.754 3.00 -MQP CAA CAJ NAN 122.598 3.00 -MQP CAA CAJ CAK 128.970 3.00 -MQP NAN CAJ CAK 108.433 1.50 -MQP CAJ CAK CAL 108.440 3.00 -MQP CAJ CAK H6 125.316 3.00 -MQP CAL CAK H6 126.244 1.50 -MQP CAK CAL CAM 108.440 3.00 -MQP CAK CAL H7 126.244 1.50 -MQP CAM CAL H7 125.316 3.00 -MQP NAN CAM CAL 108.433 1.50 -MQP NAN CAM CAB 122.598 3.00 -MQP CAL CAM CAB 128.970 3.00 -MQP CAJ NAN CAM 106.256 1.50 -MQP CAG CAH NAI 108.433 1.50 -MQP CAG CAH CAA 128.970 3.00 -MQP NAI CAH CAA 122.598 3.00 -MQP CAE NAI CAH 106.256 1.50 -MQP CAF CAG CAH 108.440 3.00 -MQP CAF CAG H8 126.244 1.50 -MQP CAH CAG H8 125.316 3.00 -MQP CAG CAF CAE 108.440 3.00 -MQP CAG CAF H9 126.244 1.50 -MQP CAE CAF H9 125.316 3.00 -MQP CAF CAE CAD 128.970 3.00 -MQP CAF CAE NAI 108.433 1.50 -MQP CAD CAE NAI 122.598 3.00 -MQP CBQ CAD CAE 116.754 3.00 -MQP CBQ CAD CAW 116.754 3.00 -MQP CAE CAD CAW 126.493 3.00 -MQP CBV CBQ CBR 118.500 1.50 -MQP CBV CBQ CAD 120.750 1.50 -MQP CBR CBQ CAD 120.750 1.50 -MQP CBS CBR CBQ 120.559 1.50 -MQP CBS CBR H10 119.724 1.50 -MQP CBQ CBR H10 119.717 1.50 -MQP CBT CBS CBR 120.230 1.50 -MQP CBT CBS H11 119.940 1.50 -MQP CBR CBS H11 119.830 1.50 -MQP CBU CBT CBS 119.922 1.50 -MQP CBU CBT H12 120.039 1.50 -MQP CBS CBT H12 120.039 1.50 -MQP CBT CBU CBV 120.230 1.50 -MQP CBT CBU H13 119.940 1.50 -MQP CBV CBU H13 119.830 1.50 -MQP CBU CBV CBQ 120.559 1.50 -MQP CBU CBV H14 119.724 1.50 -MQP CBQ CBV H14 119.717 1.50 -MQP CAD CAW CAV 128.970 3.00 -MQP CAD CAW NAX 122.598 3.00 -MQP CAV CAW NAX 108.433 1.50 -MQP CAW NAX CAT 106.256 1.50 -MQP CAW CAV CAU 108.440 3.00 -MQP CAW CAV H15 125.316 3.00 -MQP CAU CAV H15 126.244 1.50 -MQP CAV CAU CAT 108.440 3.00 -MQP CAV CAU H16 126.244 1.50 -MQP CAT CAU H16 125.316 3.00 -MQP CAU CAT NAX 108.433 1.50 -MQP CAU CAT CAC 128.970 3.00 -MQP NAX CAT CAC 122.598 3.00 -MQP CAT CAC CBK 116.754 3.00 -MQP CAT CAC CAR 126.493 3.00 -MQP CBK CAC CAR 116.754 3.00 -MQP CAC CBK CBP 120.750 1.50 -MQP CAC CBK CBL 120.750 1.50 -MQP CBP CBK CBL 118.500 1.50 -MQP CBK CBL CBM 120.559 1.50 -MQP CBK CBL H17 119.717 1.50 -MQP CBM CBL H17 119.724 1.50 -MQP CBL CBM CBN 120.230 1.50 -MQP CBL CBM H18 119.830 1.50 -MQP CBN CBM H18 119.940 1.50 -MQP CBO CBN CBM 119.922 1.50 -MQP CBO CBN H19 120.039 1.50 -MQP CBM CBN H19 120.039 1.50 -MQP CBP CBO CBN 120.230 1.50 -MQP CBP CBO H20 119.830 1.50 -MQP CBN CBO H20 119.940 1.50 -MQP CBK CBP CBO 120.559 1.50 -MQP CBK CBP H21 119.717 1.50 -MQP CBO CBP H21 119.724 1.50 -MQP CAC CAR NAS 122.598 3.00 -MQP CAC CAR CAQ 128.970 3.00 -MQP NAS CAR CAQ 108.433 1.50 -MQP CAR NAS CAO 106.256 1.50 -MQP CAR CAQ CAP 108.440 3.00 -MQP CAR CAQ H22 125.316 3.00 -MQP CAP CAQ H22 126.244 1.50 -MQP CAO CAP CAQ 108.440 3.00 -MQP CAO CAP H23 125.316 3.00 -MQP CAQ CAP H23 126.244 1.50 -MQP NAS CAO CAB 122.598 3.00 -MQP NAS CAO CAP 108.433 1.50 -MQP CAB CAO CAP 128.970 3.00 -MQP CAM CAB CAO 126.493 3.00 -MQP CAM CAB CBE 116.754 3.00 -MQP CAO CAB CBE 116.754 3.00 -MQP CAB CBE CBJ 120.750 1.50 -MQP CAB CBE CBF 120.750 1.50 -MQP CBJ CBE CBF 118.500 1.50 -MQP CBE CBF CBG 120.559 1.50 -MQP CBE CBF H24 119.717 1.50 -MQP CBG CBF H24 119.724 1.50 -MQP CBF CBG CBH 120.230 1.50 -MQP CBF CBG H25 119.830 1.50 -MQP CBH CBG H25 119.940 1.50 -MQP CBI CBH CBG 119.922 1.50 -MQP CBI CBH H26 120.039 1.50 -MQP CBG CBH H26 120.039 1.50 -MQP CBJ CBI CBH 120.230 1.50 -MQP CBJ CBI H27 119.830 1.50 -MQP CBH CBI H27 119.940 1.50 -MQP CBE CBJ CBI 120.559 1.50 -MQP CBE CBJ H28 119.717 1.50 -MQP CBI CBJ H28 119.724 1.50 -MQP NAX FE NAN 180.000 6.000 -MQP NAX FE NAS 90.00 6.000 -MQP NAX FE NAI 90.00 6.000 -MQP NAN FE NAS 90.00 6.000 -MQP NAN FE NAI 90.00 6.000 -MQP NAS FE NAI 180.000 6.000 +MQP FE NAI CAE 126.8720 5.0 +MQP FE NAI CAH 126.8720 5.0 +MQP FE NAX CAW 126.8720 5.0 +MQP FE NAX CAT 126.8720 5.0 +MQP FE NAN CAJ 126.8720 5.0 +MQP FE NAN CAM 126.8720 5.0 +MQP FE NAS CAR 126.8720 5.0 +MQP FE NAS CAO 126.8720 5.0 +MQP CBA CAZ CAY 120.559 1.50 +MQP CBA CAZ H1 119.724 1.50 +MQP CAY CAZ H1 119.717 1.50 +MQP CBB CBA CAZ 120.230 1.50 +MQP CBB CBA H2 119.940 1.50 +MQP CAZ CBA H2 119.830 1.50 +MQP CBC CBB CBA 119.922 1.50 +MQP CBC CBB H3 120.039 1.50 +MQP CBA CBB H3 120.039 1.50 +MQP CBB CBC CBD 120.230 1.50 +MQP CBB CBC H4 119.940 1.50 +MQP CBD CBC H4 119.830 1.50 +MQP CBC CBD CAY 120.559 1.50 +MQP CBC CBD H5 119.724 1.50 +MQP CAY CBD H5 119.717 1.50 +MQP CBD CAY CAZ 118.500 1.50 +MQP CBD CAY CAA 120.750 1.50 +MQP CAZ CAY CAA 120.750 1.50 +MQP CAH CAA CAY 116.754 3.00 +MQP CAH CAA CAJ 126.493 3.00 +MQP CAY CAA CAJ 116.754 3.00 +MQP CAA CAJ NAN 122.598 3.00 +MQP CAA CAJ CAK 128.970 3.00 +MQP NAN CAJ CAK 108.433 1.50 +MQP CAJ CAK CAL 108.440 3.00 +MQP CAJ CAK H6 125.316 3.00 +MQP CAL CAK H6 126.244 1.50 +MQP CAK CAL CAM 108.440 3.00 +MQP CAK CAL H7 126.244 1.50 +MQP CAM CAL H7 125.316 3.00 +MQP NAN CAM CAL 108.433 1.50 +MQP NAN CAM CAB 122.598 3.00 +MQP CAL CAM CAB 128.970 3.00 +MQP CAJ NAN CAM 106.256 1.50 +MQP CAG CAH NAI 108.433 1.50 +MQP CAG CAH CAA 128.970 3.00 +MQP NAI CAH CAA 122.598 3.00 +MQP CAE NAI CAH 106.256 1.50 +MQP CAF CAG CAH 108.440 3.00 +MQP CAF CAG H8 126.244 1.50 +MQP CAH CAG H8 125.316 3.00 +MQP CAG CAF CAE 108.440 3.00 +MQP CAG CAF H9 126.244 1.50 +MQP CAE CAF H9 125.316 3.00 +MQP CAF CAE CAD 128.970 3.00 +MQP CAF CAE NAI 108.433 1.50 +MQP CAD CAE NAI 122.598 3.00 +MQP CBQ CAD CAE 116.754 3.00 +MQP CBQ CAD CAW 116.754 3.00 +MQP CAE CAD CAW 126.493 3.00 +MQP CBV CBQ CBR 118.500 1.50 +MQP CBV CBQ CAD 120.750 1.50 +MQP CBR CBQ CAD 120.750 1.50 +MQP CBS CBR CBQ 120.559 1.50 +MQP CBS CBR H10 119.724 1.50 +MQP CBQ CBR H10 119.717 1.50 +MQP CBT CBS CBR 120.230 1.50 +MQP CBT CBS H11 119.940 1.50 +MQP CBR CBS H11 119.830 1.50 +MQP CBU CBT CBS 119.922 1.50 +MQP CBU CBT H12 120.039 1.50 +MQP CBS CBT H12 120.039 1.50 +MQP CBT CBU CBV 120.230 1.50 +MQP CBT CBU H13 119.940 1.50 +MQP CBV CBU H13 119.830 1.50 +MQP CBU CBV CBQ 120.559 1.50 +MQP CBU CBV H14 119.724 1.50 +MQP CBQ CBV H14 119.717 1.50 +MQP CAD CAW CAV 128.970 3.00 +MQP CAD CAW NAX 122.598 3.00 +MQP CAV CAW NAX 108.433 1.50 +MQP CAW NAX CAT 106.256 1.50 +MQP CAW CAV CAU 108.440 3.00 +MQP CAW CAV H15 125.316 3.00 +MQP CAU CAV H15 126.244 1.50 +MQP CAV CAU CAT 108.440 3.00 +MQP CAV CAU H16 126.244 1.50 +MQP CAT CAU H16 125.316 3.00 +MQP CAU CAT NAX 108.433 1.50 +MQP CAU CAT CAC 128.970 3.00 +MQP NAX CAT CAC 122.598 3.00 +MQP CAT CAC CBK 116.754 3.00 +MQP CAT CAC CAR 126.493 3.00 +MQP CBK CAC CAR 116.754 3.00 +MQP CAC CBK CBP 120.750 1.50 +MQP CAC CBK CBL 120.750 1.50 +MQP CBP CBK CBL 118.500 1.50 +MQP CBK CBL CBM 120.559 1.50 +MQP CBK CBL H17 119.717 1.50 +MQP CBM CBL H17 119.724 1.50 +MQP CBL CBM CBN 120.230 1.50 +MQP CBL CBM H18 119.830 1.50 +MQP CBN CBM H18 119.940 1.50 +MQP CBO CBN CBM 119.922 1.50 +MQP CBO CBN H19 120.039 1.50 +MQP CBM CBN H19 120.039 1.50 +MQP CBP CBO CBN 120.230 1.50 +MQP CBP CBO H20 119.830 1.50 +MQP CBN CBO H20 119.940 1.50 +MQP CBK CBP CBO 120.559 1.50 +MQP CBK CBP H21 119.717 1.50 +MQP CBO CBP H21 119.724 1.50 +MQP CAC CAR NAS 122.598 3.00 +MQP CAC CAR CAQ 128.970 3.00 +MQP NAS CAR CAQ 108.433 1.50 +MQP CAR NAS CAO 106.256 1.50 +MQP CAR CAQ CAP 108.440 3.00 +MQP CAR CAQ H22 125.316 3.00 +MQP CAP CAQ H22 126.244 1.50 +MQP CAO CAP CAQ 108.440 3.00 +MQP CAO CAP H23 125.316 3.00 +MQP CAQ CAP H23 126.244 1.50 +MQP NAS CAO CAB 122.598 3.00 +MQP NAS CAO CAP 108.433 1.50 +MQP CAB CAO CAP 128.970 3.00 +MQP CAM CAB CAO 126.493 3.00 +MQP CAM CAB CBE 116.754 3.00 +MQP CAO CAB CBE 116.754 3.00 +MQP CAB CBE CBJ 120.750 1.50 +MQP CAB CBE CBF 120.750 1.50 +MQP CBJ CBE CBF 118.500 1.50 +MQP CBE CBF CBG 120.559 1.50 +MQP CBE CBF H24 119.717 1.50 +MQP CBG CBF H24 119.724 1.50 +MQP CBF CBG CBH 120.230 1.50 +MQP CBF CBG H25 119.830 1.50 +MQP CBH CBG H25 119.940 1.50 +MQP CBI CBH CBG 119.922 1.50 +MQP CBI CBH H26 120.039 1.50 +MQP CBG CBH H26 120.039 1.50 +MQP CBJ CBI CBH 120.230 1.50 +MQP CBJ CBI H27 119.830 1.50 +MQP CBH CBI H27 119.940 1.50 +MQP CBE CBJ CBI 120.559 1.50 +MQP CBE CBJ H28 119.717 1.50 +MQP CBI CBJ H28 119.724 1.50 +MQP NAX FE NAN 180.0 7.53 +MQP NAX FE NAS 90.02 6.22 +MQP NAX FE NAI 90.02 6.22 +MQP NAN FE NAS 90.02 6.22 +MQP NAN FE NAI 90.02 6.22 +MQP NAS FE NAI 180.0 7.53 loop_ _chem_comp_tor.comp_id @@ -439,116 +446,84 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MQP const_53 CAY CAZ CBA CBB 0.000 0.0 1 -MQP const_56 H1 CAZ CBA H2 0.000 0.0 1 -MQP const_155 CBD CAY CAZ CBA 0.000 0.0 1 -MQP const_158 CAA CAY CAZ H1 0.000 0.0 1 -MQP const_17 CAL CAM NAN CAJ 0.000 0.0 1 -MQP sp2_sp2_185 CAO CAB CAM CAL 180.000 5.0 2 -MQP sp2_sp2_188 CBE CAB CAM NAN 180.000 5.0 2 -MQP const_149 CAG CAH NAI CAE 0.000 0.0 1 -MQP const_sp2_sp2_1 CAF CAG CAH NAI 0.000 0.0 1 -MQP const_sp2_sp2_4 H8 CAG CAH CAA 0.000 0.0 1 -MQP const_13 CAF CAE NAI CAH 0.000 0.0 1 -MQP const_sp2_sp2_5 CAE CAF CAG CAH 0.000 0.0 1 -MQP const_sp2_sp2_8 H9 CAF CAG H8 0.000 0.0 1 -MQP const_sp2_sp2_9 NAI CAE CAF CAG 0.000 0.0 1 -MQP const_12 CAD CAE CAF H9 0.000 0.0 1 -MQP sp2_sp2_141 CBQ CAD CAE CAF 180.000 5.0 2 -MQP sp2_sp2_144 CAW CAD CAE NAI 180.000 5.0 2 -MQP sp2_sp2_137 CAE CAD CBQ CBV 180.000 5.0 2 -MQP sp2_sp2_140 CAW CAD CBQ CBR 180.000 5.0 2 -MQP sp2_sp2_145 CBQ CAD CAW CAV 180.000 5.0 2 -MQP sp2_sp2_148 CAE CAD CAW NAX 180.000 5.0 2 -MQP const_133 CBV CBQ CBR CBS 0.000 0.0 1 -MQP const_136 CAD CBQ CBR H10 0.000 0.0 1 -MQP const_113 CBR CBQ CBV CBU 0.000 0.0 1 -MQP const_116 CAD CBQ CBV H14 0.000 0.0 1 -MQP const_129 CBQ CBR CBS CBT 0.000 0.0 1 -MQP const_132 H10 CBR CBS H11 0.000 0.0 1 -MQP const_57 CAZ CBA CBB CBC 0.000 0.0 1 -MQP const_60 H2 CBA CBB H3 0.000 0.0 1 -MQP const_125 CBR CBS CBT CBU 0.000 0.0 1 -MQP const_128 H11 CBS CBT H12 0.000 0.0 1 -MQP const_121 CBS CBT CBU CBV 0.000 0.0 1 -MQP const_124 H12 CBT CBU H13 0.000 0.0 1 -MQP const_117 CBT CBU CBV CBQ 0.000 0.0 1 -MQP const_120 H13 CBU CBV H14 0.000 0.0 1 -MQP const_163 CAV CAW NAX CAT 0.000 0.0 1 -MQP const_39 CAU CAV CAW NAX 0.000 0.0 1 -MQP const_42 H15 CAV CAW CAD 0.000 0.0 1 -MQP const_51 CAU CAT NAX CAW 0.000 0.0 1 -MQP const_43 CAT CAU CAV CAW 0.000 0.0 1 -MQP const_46 H16 CAU CAV H15 0.000 0.0 1 -MQP const_47 NAX CAT CAU CAV 0.000 0.0 1 -MQP const_50 CAC CAT CAU H16 0.000 0.0 1 -MQP sp2_sp2_173 CBK CAC CAT CAU 180.000 5.0 2 -MQP sp2_sp2_176 CAR CAC CAT NAX 180.000 5.0 2 -MQP sp2_sp2_177 CAT CAC CBK CBP 180.000 5.0 2 -MQP sp2_sp2_180 CAR CAC CBK CBL 180.000 5.0 2 -MQP sp2_sp2_181 CAT CAC CAR CAQ 180.000 5.0 2 -MQP sp2_sp2_184 CBK CAC CAR NAS 180.000 5.0 2 -MQP const_61 CBA CBB CBC CBD 0.000 0.0 1 -MQP const_64 H3 CBB CBC H4 0.000 0.0 1 -MQP const_189 CBP CBK CBL CBM 0.000 0.0 1 -MQP const_192 CAC CBK CBL H17 0.000 0.0 1 -MQP const_93 CBL CBK CBP CBO 0.000 0.0 1 -MQP const_96 CAC CBK CBP H21 0.000 0.0 1 -MQP const_109 CBK CBL CBM CBN 0.000 0.0 1 -MQP const_112 H17 CBL CBM H18 0.000 0.0 1 -MQP const_105 CBL CBM CBN CBO 0.000 0.0 1 -MQP const_108 H18 CBM CBN H19 0.000 0.0 1 -MQP const_101 CBM CBN CBO CBP 0.000 0.0 1 -MQP const_104 H19 CBN CBO H20 0.000 0.0 1 -MQP const_97 CBN CBO CBP CBK 0.000 0.0 1 -MQP const_100 H20 CBO CBP H21 0.000 0.0 1 -MQP const_27 CAQ CAR NAS CAO 0.000 0.0 1 -MQP const_193 CAP CAQ CAR NAS 0.000 0.0 1 -MQP const_196 H22 CAQ CAR CAC 0.000 0.0 1 -MQP const_29 CAP CAO NAS CAR 0.000 0.0 1 -MQP const_35 CAO CAP CAQ CAR 0.000 0.0 1 -MQP const_38 H23 CAP CAQ H22 0.000 0.0 1 -MQP const_31 NAS CAO CAP CAQ 0.000 0.0 1 -MQP const_34 CAB CAO CAP H23 0.000 0.0 1 -MQP const_65 CBB CBC CBD CAY 0.000 0.0 1 -MQP const_68 H4 CBC CBD H5 0.000 0.0 1 -MQP sp2_sp2_197 CAM CAB CAO CAP 180.000 5.0 2 -MQP sp2_sp2_200 CBE CAB CAO NAS 180.000 5.0 2 -MQP sp2_sp2_201 CAM CAB CBE CBJ 180.000 5.0 2 -MQP sp2_sp2_204 CAO CAB CBE CBF 180.000 5.0 2 -MQP const_205 CBJ CBE CBF CBG 0.000 0.0 1 -MQP const_208 CAB CBE CBF H24 0.000 0.0 1 -MQP const_73 CBF CBE CBJ CBI 0.000 0.0 1 -MQP const_76 CAB CBE CBJ H28 0.000 0.0 1 -MQP const_89 CBE CBF CBG CBH 0.000 0.0 1 -MQP const_92 H24 CBF CBG H25 0.000 0.0 1 -MQP const_85 CBF CBG CBH CBI 0.000 0.0 1 -MQP const_88 H25 CBG CBH H26 0.000 0.0 1 -MQP const_81 CBG CBH CBI CBJ 0.000 0.0 1 -MQP const_84 H26 CBH CBI H27 0.000 0.0 1 -MQP const_77 CBH CBI CBJ CBE 0.000 0.0 1 -MQP const_80 H27 CBI CBJ H28 0.000 0.0 1 -MQP const_69 CAZ CAY CBD CBC 0.000 0.0 1 -MQP const_72 CAA CAY CBD H5 0.000 0.0 1 -MQP sp2_sp2_159 CAH CAA CAY CBD 180.000 5.0 2 -MQP sp2_sp2_162 CAJ CAA CAY CAZ 180.000 5.0 2 -MQP sp2_sp2_151 CAY CAA CAH CAG 180.000 5.0 2 -MQP sp2_sp2_154 CAJ CAA CAH NAI 180.000 5.0 2 -MQP sp2_sp2_165 CAH CAA CAJ CAK 180.000 5.0 2 -MQP sp2_sp2_168 CAY CAA CAJ NAN 180.000 5.0 2 -MQP const_15 CAK CAJ NAN CAM 0.000 0.0 1 -MQP const_169 NAN CAJ CAK CAL 0.000 0.0 1 -MQP const_172 CAA CAJ CAK H6 0.000 0.0 1 -MQP const_23 CAJ CAK CAL CAM 0.000 0.0 1 -MQP const_26 H6 CAK CAL H7 0.000 0.0 1 -MQP const_19 CAK CAL CAM NAN 0.000 0.0 1 -MQP const_22 H7 CAL CAM CAB 0.000 0.0 1 +MQP const_0 CAY CAZ CBA CBB 0.000 0.0 1 +MQP const_1 CAA CAY CAZ CBA 180.000 0.0 1 +MQP const_2 CAB CAM NAN CAJ 180.000 0.0 1 +MQP sp2_sp2_1 CAO CAB CAM NAN 0.000 5.0 2 +MQP const_3 CAA CAH NAI CAE 180.000 0.0 1 +MQP const_4 CAF CAG CAH CAA 180.000 0.0 1 +MQP const_5 CAD CAE NAI CAH 180.000 0.0 1 +MQP const_6 CAE CAF CAG CAH 0.000 0.0 1 +MQP const_7 CAD CAE CAF CAG 180.000 0.0 1 +MQP sp2_sp2_2 CBQ CAD CAE CAF 180.000 5.0 2 +MQP sp2_sp2_3 CAE CAD CBQ CBV 180.000 5.0 2 +MQP sp2_sp2_4 CBQ CAD CAW CAV 180.000 5.0 2 +MQP const_8 CAD CBQ CBR CBS 180.000 0.0 1 +MQP const_9 CAD CBQ CBV CBU 180.000 0.0 1 +MQP const_10 CBQ CBR CBS CBT 0.000 0.0 1 +MQP const_11 CAZ CBA CBB CBC 0.000 0.0 1 +MQP const_12 CBR CBS CBT CBU 0.000 0.0 1 +MQP const_13 CBS CBT CBU CBV 0.000 0.0 1 +MQP const_14 CBT CBU CBV CBQ 0.000 0.0 1 +MQP const_15 CAD CAW NAX CAT 180.000 0.0 1 +MQP const_16 CAU CAV CAW CAD 180.000 0.0 1 +MQP const_17 CAC CAT NAX CAW 180.000 0.0 1 +MQP const_18 CAT CAU CAV CAW 0.000 0.0 1 +MQP const_19 CAC CAT CAU CAV 180.000 0.0 1 +MQP sp2_sp2_5 CBK CAC CAT CAU 180.000 5.0 2 +MQP sp2_sp2_6 CAT CAC CBK CBP 180.000 5.0 2 +MQP sp2_sp2_7 CAT CAC CAR NAS 0.000 5.0 2 +MQP const_20 CBA CBB CBC CBD 0.000 0.0 1 +MQP const_21 CAC CBK CBL CBM 180.000 0.0 1 +MQP const_22 CAC CBK CBP CBO 180.000 0.0 1 +MQP const_23 CBK CBL CBM CBN 0.000 0.0 1 +MQP const_24 CBL CBM CBN CBO 0.000 0.0 1 +MQP const_25 CBM CBN CBO CBP 0.000 0.0 1 +MQP const_26 CBN CBO CBP CBK 0.000 0.0 1 +MQP const_27 CAC CAR NAS CAO 180.000 0.0 1 +MQP const_28 CAP CAQ CAR CAC 180.000 0.0 1 +MQP const_29 CAB CAO NAS CAR 180.000 0.0 1 +MQP const_30 CAO CAP CAQ CAR 0.000 0.0 1 +MQP const_31 CAB CAO CAP CAQ 180.000 0.0 1 +MQP const_32 CBB CBC CBD CAY 0.000 0.0 1 +MQP sp2_sp2_8 CAM CAB CAO NAS 0.000 5.0 2 +MQP sp2_sp2_9 CAM CAB CBE CBJ 180.000 5.0 2 +MQP const_33 CAB CBE CBF CBG 180.000 0.0 1 +MQP const_34 CAB CBE CBJ CBI 180.000 0.0 1 +MQP const_35 CBE CBF CBG CBH 0.000 0.0 1 +MQP const_36 CBF CBG CBH CBI 0.000 0.0 1 +MQP const_37 CBG CBH CBI CBJ 0.000 0.0 1 +MQP const_38 CBH CBI CBJ CBE 0.000 0.0 1 +MQP const_39 CAA CAY CBD CBC 180.000 0.0 1 +MQP sp2_sp2_10 CAH CAA CAY CBD 180.000 5.0 2 +MQP sp2_sp2_11 CAY CAA CAH CAG 180.000 5.0 2 +MQP sp2_sp2_12 CAH CAA CAJ NAN 0.000 5.0 2 +MQP const_40 CAA CAJ NAN CAM 180.000 0.0 1 +MQP const_41 CAA CAJ CAK CAL 180.000 0.0 1 +MQP const_42 CAJ CAK CAL CAM 0.000 0.0 1 +MQP const_43 CAK CAL CAM CAB 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +MQP plan-13 FE 0.060 +MQP plan-13 NAI 0.060 +MQP plan-13 CAE 0.060 +MQP plan-13 CAH 0.060 +MQP plan-14 FE 0.060 +MQP plan-14 NAX 0.060 +MQP plan-14 CAW 0.060 +MQP plan-14 CAT 0.060 +MQP plan-15 FE 0.060 +MQP plan-15 NAN 0.060 +MQP plan-15 CAJ 0.060 +MQP plan-15 CAM 0.060 +MQP plan-16 FE 0.060 +MQP plan-16 NAS 0.060 +MQP plan-16 CAR 0.060 +MQP plan-16 CAO 0.060 MQP plan-1 CAA 0.020 MQP plan-1 CAY 0.020 MQP plan-1 CAZ 0.020 @@ -705,14 +680,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MQP acedrg 289 "dictionary generator" -MQP acedrg_database 12 "data source" -MQP rdkit 2019.09.1 "Chemoinformatics tool" -MQP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MQP servalcat 0.4.62 'optimization tool' +MQP acedrg 311 'dictionary generator' +MQP 'acedrg_database' 12 'data source' +MQP rdkit 2019.09.1 'Chemoinformatics tool' +MQP servalcat 0.4.93 'optimization tool' +MQP metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MSK.cif b/m/MSK.cif index 5303dbbcdc..3f0f4e26bc 100644 --- a/m/MSK.cif +++ b/m/MSK.cif @@ -13,20 +13,21 @@ data_comp_MSK loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MSK S1 S S -2.00 19.568 27.528 11.337 -MSK S3 S S -2.00 16.521 26.481 12.006 -MSK S4 S S -2.00 18.348 26.638 14.939 -MSK S5 S S -2.00 19.247 23.999 12.478 -MSK FE1 FE FE 0.00 18.570 26.573 9.473 -MSK FE2 FE FE 0.00 19.671 26.138 13.140 -MSK FE3 FE FE 0.00 17.530 25.098 13.499 -MSK FE4 FE FE 0.00 18.105 27.934 13.028 +MSK S1 S1 S S -2.00 19.643 27.540 11.450 +MSK S3 S3 S S -2.00 16.310 26.232 11.908 +MSK S4 S4 S S -2.00 18.470 26.708 14.760 +MSK S5 S5 S S -2.00 19.172 24.085 12.382 +MSK FE1 FE1 FE FE 0.00 18.628 26.654 9.500 +MSK FE2 FE2 FE FE 0.00 20.079 26.068 13.202 +MSK FE3 FE3 FE FE 0.00 17.397 25.015 13.571 +MSK FE4 FE4 FE FE 0.00 17.776 27.796 12.821 loop_ _chem_comp_bond.comp_id @@ -37,27 +38,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MSK FE1 S1 SING 2.32 0.08 2.32 0.08 -MSK S1 FE4 SING 2.33 0.1 2.33 0.1 -MSK S1 FE2 SING 2.27 0.04 2.27 0.04 -MSK S3 FE4 SING 2.33 0.1 2.33 0.1 -MSK S3 FE3 SING 2.28 0.04 2.28 0.04 -MSK S5 FE2 SING 2.28 0.04 2.28 0.04 -MSK S5 FE3 SING 2.28 0.04 2.28 0.04 -MSK FE4 S4 SING 2.33 0.1 2.33 0.1 -MSK FE2 S4 SING 2.28 0.04 2.28 0.04 -MSK FE3 S4 SING 2.27 0.04 2.27 0.04 +MSK FE1 S1 SING 2.37 0.2 2.37 0.2 +MSK S1 FE4 SING 2.33 0.1 2.33 0.1 +MSK S1 FE2 SING 2.33 0.1 2.33 0.1 +MSK S3 FE4 SING 2.33 0.1 2.33 0.1 +MSK S3 FE3 SING 2.33 0.1 2.33 0.1 +MSK S5 FE2 SING 2.33 0.1 2.33 0.1 +MSK S5 FE3 SING 2.33 0.1 2.33 0.1 +MSK FE4 S4 SING 2.33 0.1 2.33 0.1 +MSK FE2 S4 SING 2.33 0.1 2.33 0.1 +MSK FE3 S4 SING 2.33 0.1 2.33 0.1 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MSK acedrg 302 'dictionary generator' +MSK acedrg 311 'dictionary generator' MSK 'acedrg_database' 12 'data source' MSK rdkit 2019.09.1 'Chemoinformatics tool' -MSK servalcat 0.4.92 'optimization tool' -MSK metalCoord 0.1.51 'metal coordination analysis' +MSK metalCoord 0.1.63 'metal coordination analysis' +MSK servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -66,12 +67,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MSK S5 FE2 S1 109.495 7.609 -MSK S5 FE2 S4 109.495 7.609 -MSK S1 FE2 S4 109.495 7.609 -MSK S5 FE3 S4 109.495 7.609 -MSK S5 FE3 S3 109.495 7.609 -MSK S4 FE3 S3 109.495 7.609 -MSK S1 FE4 S4 119.999 5.0 -MSK S1 FE4 S3 90.0 5.0 -MSK S4 FE4 S3 90.0 5.0 +MSK S1 FE2 S5 101.54 5.0 +MSK S1 FE2 S4 101.53 5.0 +MSK S5 FE2 S4 101.54 5.0 +MSK S3 FE3 S5 101.53 5.0 +MSK S3 FE3 S4 101.54 5.0 +MSK S5 FE3 S4 101.54 5.0 +MSK S1 FE4 S3 101.53 5.0 +MSK S1 FE4 S4 101.54 5.0 +MSK S3 FE4 S4 101.54 5.0 diff --git a/m/MSS.cif b/m/MSS.cif index 66acbf9b47..673b7c0c88 100644 --- a/m/MSS.cif +++ b/m/MSS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MSS MSS (MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM NON-POLYMER 35 25 . data_comp_MSS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,42 +20,42 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MSS MOM1 MOM1 MO MO 4.00 72.442 7.549 27.955 -MSS N1 N1 N NRD6 0 69.691 13.237 21.134 -MSS C2 C2 C CR6 0 70.345 14.401 21.139 -MSS N2 N2 N NH2 0 69.994 15.344 20.269 -MSS N3 N3 N NR16 0 71.370 14.675 22.000 -MSS C4 C4 C CR6 0 71.810 13.761 22.952 -MSS O4 O4 O O 0 72.740 14.058 23.696 -MSS N5 N5 N NR16 0 71.443 11.488 23.841 -MSS C6 C6 C CH1 0 70.940 10.123 23.688 -MSS C7 C7 C CH1 0 69.521 10.096 23.038 -MSS N8 N8 N NR16 0 69.375 11.118 22.008 -MSS C9 C9 C CR66 0 71.116 12.497 22.948 -MSS C10 C10 C CR66 0 70.058 12.296 22.039 -MSS "C1'" C1' C CR6 0 70.934 9.382 25.023 -MSS "S1'" S1' S S1 -1 72.233 8.807 25.869 -MSS "C2'" C2' C CR6 0 69.824 9.080 25.694 -MSS "S2'" S2' S S1 -1 70.274 8.232 27.051 -MSS "C3'" C3' C CH1 0 68.438 9.465 25.208 -MSS "O3'" O3' O O2 0 68.489 10.290 24.025 -MSS "C4'" C4' C CH2 0 67.660 10.248 26.260 -MSS "O4'" O4' O O2 0 66.307 10.487 25.806 -MSS P P P P 0 65.186 11.037 26.843 -MSS O1P O1P O OP -1 65.679 12.388 27.345 -MSS O2P O2P O OP -1 65.069 10.002 27.955 -MSS O3P O3P O O 0 63.908 11.154 26.025 -MSS OM1 OM1 O O -2 72.348 6.126 27.105 -MSS H2N1 H2N1 H H 0 69.340 15.200 19.701 -MSS H2N2 H2N2 H H 0 70.412 16.117 20.255 -MSS H3 H3 H H 0 71.768 15.459 21.957 -MSS H5 H5 H H 0 72.011 11.669 24.476 -MSS H6 H6 H H 0 71.548 9.640 23.072 -MSS H7 H7 H H 0 69.386 9.215 22.606 -MSS H8 H8 H H 0 68.787 10.992 21.359 -MSS "H3'" H3' H H 0 67.943 8.628 25.005 -MSS "H4'1" H4'1 H H 0 68.115 11.101 26.430 -MSS "H4'2" H4'2 H H 0 67.647 9.738 27.099 +MSS MOM1 MOM1 MO MO 4.00 72.263 7.470 27.293 +MSS N1 N1 N NRD6 0 69.568 13.240 21.174 +MSS C2 C2 C CR6 0 70.252 14.386 21.121 +MSS N2 N2 N NH2 0 69.873 15.328 20.262 +MSS N3 N3 N NR16 0 71.339 14.641 21.910 +MSS C4 C4 C CR6 0 71.813 13.727 22.846 +MSS O4 O4 O O 0 72.797 14.006 23.523 +MSS N5 N5 N NR16 0 71.445 11.478 23.789 +MSS C6 C6 C CH1 0 70.884 10.128 23.713 +MSS C7 C7 C CH1 0 69.443 10.120 23.117 +MSS N8 N8 N NR16 0 69.248 11.144 22.098 +MSS C9 C9 C CR66 0 71.087 12.481 22.902 +MSS C10 C10 C CR66 0 69.966 12.301 22.068 +MSS "C1'" C1' C CR6 0 70.951 9.427 25.074 +MSS "S1'" S1' S S1 -1 72.477 9.059 25.657 +MSS "C2'" C2' C CR6 0 69.849 9.071 25.769 +MSS "S2'" S2' S S1 -1 70.056 8.114 27.136 +MSS "C3'" C3' C CH1 0 68.455 9.496 25.331 +MSS "O3'" O3' O O2 0 68.464 10.326 24.151 +MSS "C4'" C4' C CH2 0 67.690 10.310 26.376 +MSS "O4'" O4' O O2 0 66.339 10.563 25.922 +MSS P P P P 0 65.277 11.310 26.896 +MSS O1P O1P O OP -1 65.850 12.692 27.185 +MSS O2P O2P O OP -1 65.147 10.454 28.149 +MSS O3P O3P O O 0 63.981 11.375 26.102 +MSS OM1 OM1 O O -1 72.008 6.312 26.131 +MSS H2N1 H2N1 H H 0 69.181 15.194 19.737 +MSS H2N2 H2N2 H H 0 70.309 16.089 20.212 +MSS H3 H3 H H 0 71.755 15.413 21.831 +MSS H5 H5 H H 0 72.026 11.668 24.408 +MSS H6 H6 H H 0 71.445 9.603 23.086 +MSS H7 H7 H H 0 69.278 9.240 22.693 +MSS H8 H8 H H 0 68.641 11.013 21.468 +MSS "H3'" H3' H H 0 67.938 8.668 25.143 +MSS "H4'1" H4'1 H H 0 68.159 11.159 26.529 +MSS "H4'2" H4'2 H H 0 67.669 9.817 27.224 loop_ _chem_comp_tree.comp_id @@ -155,9 +154,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MSS "S1'" MOM1 SING n 2.37 0.1 2.37 0.1 -MSS "S2'" MOM1 SING n 2.37 0.1 2.37 0.1 -MSS MOM1 OM1 DOUB n 1.66 0.02 1.66 0.02 +MSS "S1'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MSS "S2'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MSS MOM1 OM1 SINGLE n 1.66 0.02 1.66 0.02 MSS N1 C2 DOUBLE y 1.333 0.0117 1.333 0.0117 MSS N1 C10 SINGLE y 1.355 0.0100 1.355 0.0100 MSS C2 N2 SINGLE n 1.326 0.0123 1.326 0.0123 @@ -173,9 +172,9 @@ MSS C7 N8 SINGLE n 1.443 0.0170 1.443 0.0170 MSS C7 "O3'" SINGLE n 1.435 0.0100 1.435 0.0100 MSS N8 C10 SINGLE n 1.357 0.0100 1.357 0.0100 MSS C9 C10 DOUBLE y 1.409 0.0193 1.409 0.0193 -MSS "C1'" "S1'" SINGLE n 1.655 0.0191 1.655 0.0191 +MSS "C1'" "S1'" SINGLE n 1.672 0.0199 1.672 0.0199 MSS "C1'" "C2'" DOUBLE n 1.324 0.0200 1.324 0.0200 -MSS "C2'" "S2'" SINGLE n 1.661 0.0166 1.661 0.0166 +MSS "C2'" "S2'" SINGLE n 1.672 0.0199 1.672 0.0199 MSS "C2'" "C3'" SINGLE n 1.513 0.0100 1.513 0.0100 MSS "C3'" "O3'" SINGLE n 1.434 0.0121 1.434 0.0121 MSS "C3'" "C4'" SINGLE n 1.520 0.0171 1.520 0.0171 @@ -202,8 +201,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -MSS MOM1 "S1'" "C1'" 180.00 5.0 -MSS MOM1 "S2'" "C2'" 180.00 5.0 +MSS MOM1 "S1'" "C1'" 109.47 5.0 +MSS MOM1 "S2'" "C2'" 109.47 5.0 MSS C2 N1 C10 117.305 1.50 MSS N1 C2 N2 119.589 1.50 MSS N1 C2 N3 122.858 1.50 @@ -244,9 +243,9 @@ MSS N8 C10 C9 121.298 1.50 MSS C6 "C1'" "S1'" 118.938 3.00 MSS C6 "C1'" "C2'" 120.677 1.50 MSS "S1'" "C1'" "C2'" 120.385 3.00 -MSS "C1'" "C2'" "S2'" 120.359 3.00 -MSS "C1'" "C2'" "C3'" 120.744 1.50 -MSS "S2'" "C2'" "C3'" 118.897 3.00 +MSS "C1'" "C2'" "S2'" 120.354 3.00 +MSS "C1'" "C2'" "C3'" 120.739 1.50 +MSS "S2'" "C2'" "C3'" 118.907 3.00 MSS "C2'" "C3'" "O3'" 110.824 3.00 MSS "C2'" "C3'" "C4'" 109.982 3.00 MSS "C2'" "C3'" "H3'" 106.671 3.00 @@ -267,9 +266,9 @@ MSS "O4'" P O3P 105.737 3.00 MSS O1P P O2P 112.951 3.00 MSS O1P P O3P 112.951 3.00 MSS O2P P O3P 112.951 3.00 -MSS "S2'" MOM1 OM1 90.0 5.0 -MSS "S2'" MOM1 "S1'" 90.0 5.0 -MSS OM1 MOM1 "S1'" 90.0 5.0 +MSS "S1'" MOM1 OM1 90.0 5.0 +MSS "S1'" MOM1 "S2'" 90.0 5.0 +MSS OM1 MOM1 "S2'" 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -281,34 +280,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MSS const_sp2_sp2_5 N3 C2 N1 C10 0.000 0.0 1 -MSS const_27 C9 C10 N1 C2 0.000 0.0 1 -MSS const_19 N1 C10 C9 C4 0.000 0.0 1 -MSS const_22 N8 C10 C9 N5 0.000 0.0 1 -MSS sp2_sp2_1 C6 "C1'" "C2'" "C3'" 0.000 5.0 1 -MSS sp2_sp2_4 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 -MSS sp2_sp3_5 "S2'" "C2'" "C3'" "C4'" -60.000 20.0 6 -MSS sp3_sp3_14 "C4'" "C3'" "O3'" C7 -60.000 10.0 3 -MSS sp3_sp3_16 "C2'" "C3'" "C4'" "O4'" 180.000 10.0 3 -MSS sp3_sp3_25 "C3'" "C4'" "O4'" P 180.000 10.0 3 -MSS sp3_sp3_29 "C4'" "O4'" P O1P -60.000 10.0 3 -MSS sp2_sp2_29 N3 C2 N2 H2N1 180.000 5.0 2 -MSS sp2_sp2_32 N1 C2 N2 H2N2 180.000 5.0 2 -MSS const_sp2_sp2_7 N1 C2 N3 C4 0.000 0.0 1 -MSS const_10 N2 C2 N3 H3 0.000 0.0 1 -MSS const_11 C9 C4 N3 C2 0.000 0.0 1 -MSS const_14 O4 C4 N3 H3 0.000 0.0 1 -MSS const_15 N3 C4 C9 C10 0.000 0.0 1 -MSS const_18 O4 C4 C9 N5 0.000 0.0 1 -MSS sp2_sp2_33 C10 C9 N5 C6 0.000 5.0 1 -MSS sp2_sp2_36 C4 C9 N5 H5 0.000 5.0 1 -MSS sp2_sp3_7 C9 N5 C6 C7 0.000 20.0 6 -MSS sp2_sp3_23 "S1'" "C1'" C6 N5 -60.000 20.0 6 -MSS sp3_sp3_1 N5 C6 C7 N8 60.000 10.0 3 -MSS sp3_sp3_10 C6 C7 "O3'" "C3'" -60.000 10.0 3 -MSS sp2_sp3_13 C10 N8 C7 C6 0.000 20.0 6 -MSS sp2_sp2_23 C9 C10 N8 C7 0.000 5.0 1 -MSS sp2_sp2_26 N1 C10 N8 H8 0.000 5.0 1 +MSS const_0 N2 C2 N1 C10 180.000 0.0 1 +MSS const_1 N8 C10 N1 C2 180.000 0.0 1 +MSS const_2 N1 C10 C9 C4 0.000 0.0 1 +MSS sp2_sp2_1 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MSS sp2_sp3_1 "S2'" "C2'" "C3'" "C4'" -60.000 20.0 6 +MSS sp3_sp3_1 "C4'" "C3'" "O3'" C7 -60.000 10.0 3 +MSS sp3_sp3_2 "C2'" "C3'" "C4'" "O4'" 180.000 10.0 3 +MSS sp3_sp3_3 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MSS sp3_sp3_4 "C4'" "O4'" P O1P -60.000 10.0 3 +MSS sp2_sp2_2 N1 C2 N2 H2N1 0.000 5.0 2 +MSS const_3 N2 C2 N3 C4 180.000 0.0 1 +MSS const_4 O4 C4 N3 C2 180.000 0.0 1 +MSS const_5 O4 C4 C9 N5 0.000 0.0 1 +MSS sp2_sp2_3 C4 C9 N5 C6 180.000 5.0 1 +MSS sp2_sp3_2 C9 N5 C6 C7 0.000 20.0 6 +MSS sp2_sp3_3 "S1'" "C1'" C6 N5 -60.000 20.0 6 +MSS sp3_sp3_5 N5 C6 C7 N8 60.000 10.0 3 +MSS sp3_sp3_6 C6 C7 "O3'" "C3'" -60.000 10.0 3 +MSS sp2_sp3_4 C10 N8 C7 C6 0.000 20.0 6 +MSS sp2_sp2_4 N1 C10 N8 C7 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -389,14 +380,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MSS acedrg 287 "dictionary generator" -MSS acedrg_database 12 "data source" -MSS rdkit 2019.09.1 "Chemoinformatics tool" -MSS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MSS servalcat 0.4.62 'optimization tool' +MSS acedrg 311 'dictionary generator' +MSS 'acedrg_database' 12 'data source' +MSS rdkit 2019.09.1 'Chemoinformatics tool' +MSS servalcat 0.4.93 'optimization tool' +MSS metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MTQ.cif b/m/MTQ.cif index 9fab3515bc..e9e7611342 100644 --- a/m/MTQ.cif +++ b/m/MTQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MTQ MTQ (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(VI) NON-POLYMER 32 26 . data_comp_MTQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,39 +20,39 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MTQ MOM1 MOM1 MO MO 6.00 14.159 103.125 43.272 -MTQ N1 N1 N NRD6 0 16.657 107.416 36.134 -MTQ C2 C2 C CR6 0 15.731 108.304 35.687 -MTQ N2 N2 N NH2 0 16.074 109.173 34.745 -MTQ N3 N3 N NRD6 0 14.466 108.333 36.180 -MTQ C4 C4 C CR6 0 14.137 107.615 37.314 -MTQ O4 O4 O O 0 12.992 107.644 37.730 -MTQ N5 N5 N NRD6 0 14.905 106.231 39.149 -MTQ C6 C6 C CR66 0 15.836 105.465 39.692 -MTQ C7 C7 C CH1 0 17.281 105.453 39.207 -MTQ N8 N8 N NR16 0 17.429 106.075 37.887 -MTQ C9 C9 C CR66 0 15.134 106.856 37.969 -MTQ C10 C10 C CR66 0 16.445 106.773 37.325 -MTQ "C1'" C1' C CR6 0 15.505 104.583 40.728 -MTQ "S1'" S1' S S1 -1 14.494 105.040 41.986 -MTQ "C2'" C2' C CR6 0 16.053 103.295 40.718 -MTQ "S2'" S2' S S1 -1 15.202 102.067 41.486 -MTQ "C3'" C3' C CR6 0 17.291 103.147 40.056 -MTQ "O3'" O3' O O 0 17.762 104.069 39.161 -MTQ "C4'" C4' C CH2 0 18.258 102.005 40.261 -MTQ "O4'" O4' O O2 0 19.200 101.901 39.183 -MTQ P P P P 0 19.023 100.887 37.930 -MTQ O1P O1P O O 0 17.719 101.273 37.247 -MTQ O2P O2P O OP -1 20.237 101.121 37.044 -MTQ O3P O3P O OP -1 18.990 99.483 38.518 -MTQ OM1 OM1 O O -2 13.433 103.981 44.495 -MTQ OM2 OM2 O O -2 15.638 103.353 43.992 -MTQ H2L H2L H H 0 15.492 109.750 34.448 -MTQ H2 H2 H H 0 16.883 109.168 34.419 -MTQ H7 H7 H H 0 17.845 105.970 39.872 -MTQ H8 H8 H H 0 18.198 105.999 37.474 -MTQ "H4'1" H4'1 H H 0 17.753 101.164 40.344 -MTQ "H4'2" H4'2 H H 0 18.729 102.136 41.117 +MTQ MOM1 MOM1 MO MO 6.00 14.825 103.578 43.665 +MTQ N1 N1 N NRD6 0 16.720 107.500 36.157 +MTQ C2 C2 C CR6 0 15.777 108.405 35.782 +MTQ N2 N2 N NH2 0 15.904 109.017 34.612 +MTQ N3 N3 N NRD6 0 14.710 108.704 36.567 +MTQ C4 C4 C CR6 0 14.525 108.083 37.787 +MTQ O4 O4 O O 0 13.549 108.365 38.459 +MTQ N5 N5 N NRD6 0 15.288 106.420 39.373 +MTQ C6 C6 C CR66 0 16.181 105.521 39.762 +MTQ C7 C7 C CH1 0 17.546 105.415 39.089 +MTQ N8 N8 N NR16 0 17.550 105.995 37.742 +MTQ C9 C9 C CR66 0 15.459 107.118 38.223 +MTQ C10 C10 C CR66 0 16.613 106.861 37.364 +MTQ "C1'" C1' C CR6 0 15.873 104.629 40.807 +MTQ "S1'" S1' S S1 -1 14.581 104.919 41.843 +MTQ "C2'" C2' C CR6 0 16.600 103.434 40.963 +MTQ "S2'" S2' S S1 -1 16.198 102.432 42.255 +MTQ "C3'" C3' C CR6 0 17.576 103.127 39.985 +MTQ "O3'" O3' O O 0 18.004 104.026 39.052 +MTQ "C4'" C4' C CH2 0 18.309 101.818 39.808 +MTQ "O4'" O4' O O2 0 18.363 101.455 38.421 +MTQ P P P P 0 17.324 100.427 37.719 +MTQ O1P O1P O O 0 15.939 101.035 37.889 +MTQ O2P O2P O OP -1 17.752 100.351 36.261 +MTQ O3P O3P O OP -1 17.481 99.099 38.445 +MTQ OM1 OM1 O O -1 13.807 104.487 44.611 +MTQ OM2 OM2 O O -1 16.113 104.496 44.169 +MTQ H2L H2L H H 0 15.309 109.600 34.355 +MTQ H2 H2 H H 0 16.584 108.839 34.096 +MTQ H7 H7 H H 0 18.199 105.951 39.650 +MTQ H8 H8 H H 0 18.183 105.763 37.183 +MTQ "H4'1" H4'1 H H 0 17.857 101.113 40.325 +MTQ "H4'2" H4'2 H H 0 19.217 101.907 40.182 loop_ _chem_comp_tree.comp_id @@ -146,10 +145,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MTQ "S1'" MOM1 SING n 2.37 0.1 2.37 0.1 -MTQ "S2'" MOM1 SING n 2.37 0.1 2.37 0.1 -MTQ MOM1 OM1 DOUB n 1.66 0.02 1.66 0.02 -MTQ MOM1 OM2 DOUB n 1.66 0.02 1.66 0.02 +MTQ "S1'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MTQ "S2'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MTQ MOM1 OM1 SINGLE n 1.66 0.02 1.66 0.02 +MTQ MOM1 OM2 SINGLE n 1.66 0.02 1.66 0.02 MTQ N1 C2 SINGLE n 1.353 0.0117 1.353 0.0117 MTQ N1 C10 DOUBLE n 1.356 0.0200 1.356 0.0200 MTQ C2 N2 SINGLE n 1.322 0.0151 1.322 0.0151 @@ -262,33 +261,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MTQ sp2_sp2_11 N3 C2 N1 C10 0.000 5.0 1 -MTQ sp2_sp2_31 C9 C10 N1 C2 0.000 5.0 1 -MTQ sp2_sp2_21 N1 C10 C9 C4 0.000 5.0 1 -MTQ sp2_sp2_24 N8 C10 C9 N5 0.000 5.0 1 -MTQ sp2_sp2_7 C6 "C1'" "C2'" "C3'" 0.000 5.0 1 -MTQ sp2_sp2_10 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 -MTQ sp2_sp2_3 "C1'" "C2'" "C3'" "O3'" 0.000 5.0 1 -MTQ sp2_sp2_6 "S2'" "C2'" "C3'" "C4'" 0.000 5.0 1 -MTQ sp2_sp2_1 "C2'" "C3'" "O3'" C7 0.000 5.0 1 -MTQ sp2_sp3_14 "C2'" "C3'" "C4'" "O4'" -90.000 20.0 6 -MTQ sp3_sp3_4 "C3'" "C4'" "O4'" P 180.000 10.0 3 -MTQ sp3_sp3_9 "C4'" "O4'" P O1P 60.000 10.0 3 -MTQ sp2_sp2_33 N1 C2 N2 H2L 180.000 5.0 2 -MTQ sp2_sp2_36 N3 C2 N2 H2 180.000 5.0 2 -MTQ sp2_sp2_13 N1 C2 N3 C4 0.000 5.0 1 -MTQ sp2_sp2_15 C9 C4 N3 C2 0.000 5.0 1 -MTQ sp2_sp2_17 N3 C4 C9 C10 0.000 5.0 1 -MTQ sp2_sp2_20 O4 C4 C9 N5 0.000 5.0 1 -MTQ sp2_sp2_37 C10 C9 N5 C6 0.000 5.0 1 -MTQ sp2_sp2_25 C7 C6 N5 C9 0.000 5.0 1 -MTQ sp2_sp2_39 "C2'" "C1'" C6 C7 0.000 5.0 1 -MTQ sp2_sp2_42 "S1'" "C1'" C6 N5 0.000 5.0 1 -MTQ sp2_sp3_1 N5 C6 C7 N8 0.000 20.0 6 -MTQ sp3_sp3_1 C6 C7 "O3'" "C3'" -60.000 20.0 3 -MTQ sp2_sp3_7 C10 N8 C7 C6 0.000 20.0 6 -MTQ sp2_sp2_27 C9 C10 N8 C7 0.000 5.0 1 -MTQ sp2_sp2_30 N1 C10 N8 H8 0.000 5.0 1 +MTQ sp2_sp2_1 N2 C2 N1 C10 180.000 5.0 1 +MTQ sp2_sp2_2 N8 C10 N1 C2 180.000 5.0 1 +MTQ sp2_sp2_3 N1 C10 C9 C4 0.000 5.0 1 +MTQ sp2_sp2_4 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MTQ sp2_sp2_5 "S2'" "C2'" "C3'" "C4'" 0.000 5.0 1 +MTQ sp2_sp2_6 "C4'" "C3'" "O3'" C7 180.000 5.0 1 +MTQ sp2_sp3_1 "C2'" "C3'" "C4'" "O4'" -90.000 20.0 6 +MTQ sp3_sp3_1 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MTQ sp3_sp3_2 "C4'" "O4'" P O1P 60.000 10.0 3 +MTQ sp2_sp2_7 N1 C2 N2 H2L 180.000 5.0 2 +MTQ sp2_sp2_8 N2 C2 N3 C4 180.000 5.0 1 +MTQ sp2_sp2_9 O4 C4 N3 C2 180.000 5.0 1 +MTQ sp2_sp2_10 O4 C4 C9 N5 0.000 5.0 1 +MTQ sp2_sp2_11 C4 C9 N5 C6 180.000 5.0 1 +MTQ sp2_sp2_12 C7 C6 N5 C9 0.000 5.0 1 +MTQ sp2_sp2_13 "S1'" "C1'" C6 N5 0.000 5.0 1 +MTQ sp2_sp3_2 N5 C6 C7 N8 0.000 20.0 6 +MTQ sp2_sp3_3 C6 C7 "O3'" "C3'" -60.000 20.0 3 +MTQ sp2_sp3_4 C10 N8 C7 C6 0.000 20.0 6 +MTQ sp2_sp2_14 N1 C10 N8 C7 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -376,14 +368,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MTQ acedrg 290 "dictionary generator" -MTQ acedrg_database 12 "data source" -MTQ rdkit 2019.09.1 "Chemoinformatics tool" -MTQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MTQ servalcat 0.4.62 'optimization tool' +MTQ acedrg 311 'dictionary generator' +MTQ 'acedrg_database' 12 'data source' +MTQ rdkit 2019.09.1 'Chemoinformatics tool' +MTQ servalcat 0.4.93 'optimization tool' +MTQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MTV.cif b/m/MTV.cif index 46733e7026..885403d2d2 100644 --- a/m/MTV.cif +++ b/m/MTV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MTV MTV (MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV) NON-POLYMER 33 26 . data_comp_MTV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MTV MOM1 MOM1 MO MO 5.00 47.055 4.487 110.072 -MTV N1 N1 N NRD6 0 52.848 -0.517 106.059 -MTV C2 C2 C CR6 0 53.391 0.100 104.976 -MTV N2 N2 N NH2 0 54.387 -0.493 104.332 -MTV N3 N3 N NRD6 0 52.947 1.305 104.537 -MTV C4 C4 C CR6 0 52.045 2.040 105.283 -MTV O4 O4 O O 0 51.637 3.103 104.850 -MTV N5 N5 N NRD6 0 50.817 2.268 107.358 -MTV C6 C6 C CR66 0 50.359 1.737 108.480 -MTV C7 C7 C CH1 0 50.907 0.438 109.060 -MTV N8 N8 N NR16 0 51.683 -0.324 108.078 -MTV C9 C9 C CR66 0 51.608 1.542 106.531 -MTV C10 C10 C CR66 0 52.052 0.202 106.912 -MTV "C1'" C1' C CR6 0 49.298 2.346 109.161 -MTV "S1'" S1' S S1 -1 49.218 4.009 109.362 -MTV "C2'" C2' C CR6 0 48.292 1.534 109.697 -MTV "S2'" S2' S S1 -1 46.754 2.177 109.906 -MTV "C3'" C3' C CR6 0 48.655 0.212 110.023 -MTV "O3'" O3' O O 0 49.796 -0.380 109.555 -MTV "C4'" C4' C CH2 0 47.840 -0.692 110.916 -MTV "O4'" O4' O O2 0 48.555 -1.882 111.279 -MTV P P P P 0 48.109 -2.849 112.502 -MTV O1P O1P O O 0 48.192 -2.002 113.764 -MTV O2P O2P O OP -1 49.111 -3.993 112.500 -MTV O3P O3P O OP -1 46.693 -3.314 112.194 -MTV OM1 OM1 O O -2 47.536 4.313 111.651 -MTV OM2 OM2 O O -1 47.371 6.115 110.157 -MTV H21N H21N H H 0 54.748 -0.110 103.636 -MTV H22N H22N H H 0 54.685 -1.267 104.602 -MTV H7 H7 H H 0 51.513 0.668 109.842 -MTV H8 H8 H H 0 51.925 -1.142 108.280 -MTV "H4'1" H4'1 H H 0 47.003 -0.926 110.451 -MTV "H4'2" H4'2 H H 0 47.580 -0.191 111.724 -MTV HM11 HM11 H H 0 46.635 6.559 110.050 +MTV MOM1 MOM1 MO MO 5.00 46.823 4.298 110.151 +MTV N1 N1 N NRD6 0 52.942 -0.633 106.473 +MTV C2 C2 C CR6 0 53.105 -0.368 105.150 +MTV N2 N2 N NH2 0 53.953 -1.107 104.448 +MTV N3 N3 N NRD6 0 52.430 0.630 104.524 +MTV C4 C4 C CR6 0 51.525 1.418 105.208 +MTV O4 O4 O O 0 50.926 2.296 104.612 +MTV N5 N5 N NRD6 0 50.362 1.867 107.284 +MTV C6 C6 C CR66 0 50.170 1.628 108.573 +MTV C7 C7 C CH1 0 51.146 0.774 109.376 +MTV N8 N8 N NR16 0 51.938 -0.118 108.522 +MTV C9 C9 C CR66 0 51.296 1.180 106.581 +MTV C10 C10 C CR66 0 52.078 0.124 107.220 +MTV "C1'" C1' C CR6 0 49.039 2.155 109.225 +MTV "S1'" S1' S S1 -1 48.138 3.393 108.532 +MTV "C2'" C2' C CR6 0 48.594 1.605 110.442 +MTV "S2'" S2' S S1 -1 47.252 2.306 111.176 +MTV "C3'" C3' C CR6 0 49.270 0.461 110.932 +MTV "O3'" O3' O O 0 50.447 0.011 110.410 +MTV "C4'" C4' C CH2 0 48.856 -0.431 112.076 +MTV "O4'" O4' O O2 0 48.894 -1.806 111.669 +MTV P P P P 0 47.595 -2.627 111.149 +MTV O1P O1P O O 0 46.594 -2.611 112.295 +MTV O2P O2P O OP -1 48.100 -4.027 110.835 +MTV O3P O3P O OP -1 47.092 -1.895 109.914 +MTV OM1 OM1 O O -1 48.165 4.956 110.873 +MTV OM2 OM2 O O -1 46.579 5.713 109.319 +MTV H21N H21N H H 0 54.071 -0.951 103.597 +MTV H22N H22N H H 0 54.396 -1.751 104.834 +MTV H7 H7 H H 0 51.795 1.408 109.831 +MTV H8 H8 H H 0 52.322 -0.818 108.881 +MTV "H4'1" H4'1 H H 0 47.951 -0.189 112.377 +MTV "H4'2" H4'2 H H 0 49.461 -0.276 112.839 +MTV HM11 HM11 H H 0 45.737 5.915 109.333 loop_ _chem_comp_tree.comp_id @@ -149,10 +148,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MTV "S1'" MOM1 SING n 2.37 0.1 2.37 0.1 -MTV "S2'" MOM1 SING n 2.37 0.1 2.37 0.1 -MTV MOM1 OM1 DOUB n 1.66 0.02 1.66 0.02 -MTV MOM1 OM2 SING n 1.66 0.02 1.66 0.02 +MTV "S1'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MTV "S2'" MOM1 SINGLE n 2.37 0.1 2.37 0.1 +MTV MOM1 OM1 SINGLE n 1.66 0.02 1.66 0.02 +MTV MOM1 OM2 SINGLE n 1.66 0.02 1.66 0.02 MTV N1 C2 SINGLE n 1.353 0.0117 1.353 0.0117 MTV C2 N2 SINGLE n 1.322 0.0151 1.322 0.0151 MTV C2 N3 DOUBLE n 1.353 0.0100 1.353 0.0100 @@ -267,33 +266,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -MTV sp2_sp2_11 N3 C2 N1 C10 0.000 5.0 1 -MTV sp2_sp2_37 C9 C10 N1 C2 0.000 5.0 1 -MTV sp2_sp2_21 N1 C10 C9 C4 0.000 5.0 1 -MTV sp2_sp2_24 N8 C10 C9 N5 0.000 5.0 1 -MTV sp2_sp2_7 C6 "C1'" "C2'" "C3'" 0.000 5.0 1 -MTV sp2_sp2_10 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 -MTV sp2_sp2_3 "C1'" "C2'" "C3'" "O3'" 0.000 5.0 1 -MTV sp2_sp2_6 "S2'" "C2'" "C3'" "C4'" 0.000 5.0 1 -MTV sp2_sp2_1 "C2'" "C3'" "O3'" C7 0.000 5.0 1 -MTV sp2_sp3_14 "C2'" "C3'" "C4'" "O4'" -90.000 20.0 6 -MTV sp3_sp3_4 "C3'" "C4'" "O4'" P 180.000 10.0 3 -MTV sp3_sp3_9 "C4'" "O4'" P O1P 60.000 10.0 3 -MTV sp2_sp2_31 N1 C2 N2 H21N 180.000 5.0 2 -MTV sp2_sp2_34 N3 C2 N2 H22N 180.000 5.0 2 -MTV sp2_sp2_13 N1 C2 N3 C4 0.000 5.0 1 -MTV sp2_sp2_15 C9 C4 N3 C2 0.000 5.0 1 -MTV sp2_sp2_17 N3 C4 C9 C10 0.000 5.0 1 -MTV sp2_sp2_20 O4 C4 C9 N5 0.000 5.0 1 -MTV sp2_sp2_35 C10 C9 N5 C6 0.000 5.0 1 -MTV sp2_sp2_25 C7 C6 N5 C9 0.000 5.0 1 -MTV sp2_sp2_39 "C2'" "C1'" C6 C7 0.000 5.0 1 -MTV sp2_sp2_42 "S1'" "C1'" C6 N5 0.000 5.0 1 -MTV sp2_sp3_1 N5 C6 C7 N8 0.000 20.0 6 -MTV sp3_sp3_1 C6 C7 "O3'" "C3'" -60.000 20.0 3 -MTV sp2_sp3_7 C10 N8 C7 C6 0.000 20.0 6 -MTV sp2_sp2_27 C9 C10 N8 C7 0.000 5.0 1 -MTV sp2_sp2_30 N1 C10 N8 H8 0.000 5.0 1 +MTV sp2_sp2_1 N2 C2 N1 C10 180.000 5.0 1 +MTV sp2_sp2_2 N8 C10 N1 C2 180.000 5.0 1 +MTV sp2_sp2_3 N1 C10 C9 C4 0.000 5.0 1 +MTV sp2_sp2_4 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +MTV sp2_sp2_5 "S2'" "C2'" "C3'" "C4'" 0.000 5.0 1 +MTV sp2_sp2_6 "C4'" "C3'" "O3'" C7 180.000 5.0 1 +MTV sp2_sp3_1 "C2'" "C3'" "C4'" "O4'" -90.000 20.0 6 +MTV sp3_sp3_1 "C3'" "C4'" "O4'" P 180.000 10.0 3 +MTV sp3_sp3_2 "C4'" "O4'" P O1P 60.000 10.0 3 +MTV sp2_sp2_7 N1 C2 N2 H21N 180.000 5.0 2 +MTV sp2_sp2_8 N2 C2 N3 C4 180.000 5.0 1 +MTV sp2_sp2_9 O4 C4 N3 C2 180.000 5.0 1 +MTV sp2_sp2_10 O4 C4 C9 N5 0.000 5.0 1 +MTV sp2_sp2_11 C4 C9 N5 C6 180.000 5.0 1 +MTV sp2_sp2_12 C7 C6 N5 C9 0.000 5.0 1 +MTV sp2_sp2_13 "S1'" "C1'" C6 N5 0.000 5.0 1 +MTV sp2_sp3_2 N5 C6 C7 N8 0.000 20.0 6 +MTV sp2_sp3_3 C6 C7 "O3'" "C3'" -60.000 20.0 3 +MTV sp2_sp3_4 C10 N8 C7 C6 0.000 20.0 6 +MTV sp2_sp2_14 N1 C10 N8 C7 180.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -381,14 +373,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MTV acedrg 289 "dictionary generator" -MTV acedrg_database 12 "data source" -MTV rdkit 2019.09.1 "Chemoinformatics tool" -MTV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MTV servalcat 0.4.62 'optimization tool' +MTV acedrg 311 'dictionary generator' +MTV 'acedrg_database' 12 'data source' +MTV rdkit 2019.09.1 'Chemoinformatics tool' +MTV servalcat 0.4.93 'optimization tool' +MTV metalCoord 0.1.63 'metal coordination analysis' diff --git a/m/MYQ.cif b/m/MYQ.cif index 1892b0421c..64e9cbbe7c 100644 --- a/m/MYQ.cif +++ b/m/MYQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level MYQ MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD NON-POLYMER 12 9 . data_comp_MYQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,19 +20,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -MYQ AU AU AU AU 1.00 31.206 57.843 65.054 -MYQ S S S S1 -1 30.117 56.155 63.954 -MYQ O1 O1 O O 0 32.672 54.640 64.359 -MYQ O2 O2 O OC -1 32.053 54.070 66.399 -MYQ O3 O3 O OC -1 31.379 52.496 62.649 -MYQ O4 O4 O O 0 29.739 53.644 61.736 -MYQ C1 C1 C C 0 31.793 54.430 65.228 -MYQ C2 C2 C CH1 0 30.329 54.608 64.865 -MYQ C3 C3 C CH2 0 29.745 53.428 64.108 -MYQ C4 C4 C C 0 30.332 53.173 62.729 -MYQ H2 H2 H H 0 29.853 54.692 65.719 -MYQ H31 H31 H H 0 28.785 53.564 64.005 -MYQ H32 H32 H H 0 29.869 52.621 64.641 +MYQ AU AU AU AU 1.00 30.647 57.823 64.023 +MYQ S S S S1 -1 29.844 55.757 63.448 +MYQ O1 O1 O O 0 32.562 54.533 63.778 +MYQ O2 O2 O OC -1 32.342 54.548 65.974 +MYQ O3 O3 O OC -1 31.212 51.935 62.992 +MYQ O4 O4 O O 0 29.344 52.700 62.116 +MYQ C1 C1 C C 0 31.861 54.544 64.817 +MYQ C2 C2 C CH1 0 30.346 54.548 64.695 +MYQ C3 C3 C CH2 0 29.760 53.176 64.413 +MYQ C4 C4 C C 0 30.134 52.560 63.074 +MYQ H2 H2 H H 0 30.011 54.853 65.565 +MYQ H31 H31 H H 0 28.787 53.235 64.455 +MYQ H32 H32 H H 0 30.044 52.562 65.115 loop_ _chem_comp_tree.comp_id @@ -82,7 +81,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -MYQ S AU SING n 2.29 0.05 2.29 0.05 +MYQ S AU SINGLE n 2.29 0.05 2.29 0.05 MYQ S C2 SINGLE n 1.804 0.0166 1.804 0.0166 MYQ O1 C1 DOUBLE n 1.251 0.0183 1.251 0.0183 MYQ O2 C1 SINGLE n 1.251 0.0183 1.251 0.0183 @@ -134,7 +133,7 @@ _chem_comp_tor.value_angle_esd _chem_comp_tor.period MYQ sp2_sp3_1 O1 C1 C2 S 0.000 20.0 6 MYQ sp3_sp3_1 S C2 C3 C4 180.000 10.0 3 -MYQ sp2_sp3_8 O3 C4 C3 C2 120.000 20.0 6 +MYQ sp2_sp3_2 O3 C4 C3 C2 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -165,14 +164,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -MYQ acedrg 290 "dictionary generator" -MYQ acedrg_database 12 "data source" -MYQ rdkit 2019.09.1 "Chemoinformatics tool" -MYQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -MYQ servalcat 0.4.62 'optimization tool' +MYQ acedrg 311 'dictionary generator' +MYQ 'acedrg_database' 12 'data source' +MYQ rdkit 2019.09.1 'Chemoinformatics tool' +MYQ servalcat 0.4.93 'optimization tool' +MYQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N2N.cif b/n/N2N.cif index 50e626c7fa..d149a32a5e 100644 --- a/n/N2N.cif +++ b/n/N2N.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level N2N N2N . NON-POLYMER 70 39 . data_comp_N2N - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N2N PT1 PT1 PT PT 2.00 -3.495 16.494 -8.053 -N2N C01 C01 C CH3 0 -9.950 15.789 -5.332 -N2N O02 O02 O O 0 -11.185 15.142 -5.650 -N2N C03 C03 C CR6 0 -11.367 14.676 -6.926 -N2N C04 C04 C CR16 0 -10.810 13.504 -7.432 -N2N C05 C05 C CR6 0 -11.051 13.109 -8.749 -N2N C06 C06 C CH1 0 -10.465 11.829 -9.375 -N2N C07 C07 C CR66 0 -10.361 10.667 -8.382 -N2N C08 C08 C CR16 0 -11.564 10.016 -8.026 -N2N C09 C09 C CR56 0 -11.492 8.981 -7.144 -N2N O10 O10 O O 0 -12.518 8.201 -6.654 -N2N C11 C11 C CH2 0 -11.921 7.386 -5.645 -N2N O12 O12 O O 0 -10.502 7.511 -5.749 -N2N C13 C13 C CR56 0 -10.291 8.571 -6.606 -N2N C14 C14 C CR16 0 -9.113 9.175 -6.928 -N2N C15 C15 C CR66 0 -9.142 10.256 -7.821 -N2N C16 C16 C CH1 0 -7.792 10.885 -8.156 -N2N N17 N17 N NH1 0 -7.045 11.322 -6.971 -N2N C18 C18 C C 0 -5.703 11.216 -6.814 -N2N O19 O19 O O 0 -4.997 10.443 -7.462 -N2N C20 C20 C CH2 0 -5.067 12.189 -5.832 -N2N C21 C21 C CH2 0 -4.328 13.366 -6.518 -N2N C29 C29 C CH1 0 -7.934 12.117 -9.079 -N2N C30 C30 C CH2 0 -6.799 12.495 -10.026 -N2N O31 O31 O O 0 -7.458 13.353 -11.012 -N2N C32 C32 C CR5 0 -8.794 13.106 -11.036 -N2N O33 O33 O O 0 -9.528 13.717 -11.766 -N2N C34 C34 C CH1 0 -9.098 11.990 -10.060 -N2N C35 C35 C CR16 0 -11.894 13.893 -9.535 -N2N C36 C36 C CR6 0 -12.452 15.066 -9.032 -N2N O37 O37 O O 0 -13.290 15.896 -9.731 -N2N C38 C38 C CH3 0 -12.709 16.833 -10.642 -N2N C39 C39 C CR6 0 -12.209 15.456 -7.717 -N2N O40 O40 O OH1 0 -12.787 16.607 -7.259 -N2N CL1 CL1 CL CL -1 -1.521 17.493 -7.425 -N2N CL2 CL2 CL CL -1 -3.110 17.075 -10.245 -N2N C02 C02 C CH1 0 -4.880 14.792 -6.236 -N2N N09 N09 N N32 0 -5.293 15.684 -8.512 -N2N C10 C10 C CH2 0 -5.927 15.225 -7.274 -N2N N13 N13 N N32 0 -3.846 15.847 -6.167 -N2N H1 H1 H H 0 -9.213 15.178 -5.494 -N2N H2 H2 H H 0 -9.953 16.050 -4.396 -N2N H3 H3 H H 0 -9.846 16.578 -5.888 -N2N H4 H4 H H 0 -10.245 12.992 -6.885 -N2N H5 H5 H H 0 -11.105 11.537 -10.084 -N2N H6 H6 H H 0 -12.401 10.295 -8.396 -N2N H7 H7 H H 0 -12.185 6.451 -5.771 -N2N H8 H8 H H 0 -12.218 7.679 -4.759 -N2N H9 H9 H H 0 -8.299 8.885 -6.549 -N2N H10 H10 H H 0 -7.249 10.206 -8.623 -N2N H11 H11 H H 0 -7.523 11.748 -6.368 -N2N H12 H12 H H 0 -4.423 11.695 -5.281 -N2N H13 H13 H H 0 -5.757 12.535 -5.226 -N2N H14 H14 H H 0 -3.390 13.343 -6.227 -N2N H15 H15 H H 0 -4.327 13.215 -7.491 -N2N H16 H16 H H 0 -8.109 12.909 -8.501 -N2N H17 H17 H H 0 -6.089 12.986 -9.550 -N2N H18 H18 H H 0 -6.407 11.698 -10.457 -N2N H19 H19 H H 0 -8.964 11.149 -10.581 -N2N H20 H20 H H 0 -12.071 13.642 -10.423 -N2N H21 H21 H H 0 -12.118 17.431 -10.156 -N2N H22 H22 H H 0 -13.413 17.349 -11.067 -N2N H23 H23 H H 0 -12.203 16.356 -11.319 -N2N H24 H24 H H 0 -12.609 16.769 -6.436 -N2N H25 H25 H H 0 -5.311 14.795 -5.349 -N2N H26 H26 H H 0 -5.093 15.012 -9.042 -N2N HN1 HN1 H H 0 -5.804 16.252 -8.951 -N2N H27 H27 H H 0 -6.520 14.482 -7.470 -N2N H28 H28 H H 0 -6.460 15.944 -6.902 -N2N H29 H29 H H 0 -4.155 16.552 -5.724 -N2N HN2 HN2 H H 0 -3.100 15.585 -5.763 +N2N PT1 PT1 PT PT 2.00 -1.863 17.320 -9.466 +N2N C01 C01 C CH3 0 -11.812 13.505 -3.470 +N2N O02 O02 O O 0 -13.046 13.431 -4.195 +N2N C03 C03 C CR6 0 -13.107 12.965 -5.490 +N2N C04 C04 C CR16 0 -12.049 12.548 -6.301 +N2N C05 C05 C CR6 0 -12.282 12.096 -7.600 +N2N C06 C06 C CH1 0 -11.158 11.626 -8.543 +N2N C07 C07 C CR66 0 -10.107 10.751 -7.841 +N2N C08 C08 C CR16 0 -10.557 9.522 -7.306 +N2N C09 C09 C CR56 0 -9.649 8.726 -6.675 +N2N O10 O10 O O 0 -9.857 7.500 -6.079 +N2N C11 C11 C CH2 0 -8.585 7.099 -5.568 +N2N O12 O12 O O 0 -7.625 8.108 -5.888 +N2N C13 C13 C CR56 0 -8.325 9.087 -6.561 +N2N C14 C14 C CR16 0 -7.852 10.259 -7.072 +N2N C15 C15 C CR66 0 -8.759 11.121 -7.709 +N2N C16 C16 C CH1 0 -8.186 12.414 -8.284 +N2N N17 N17 N NH1 0 -7.158 13.077 -7.469 +N2N C18 C18 C C 0 -5.959 13.500 -7.940 +N2N O19 O19 O O 0 -5.587 13.297 -9.099 +N2N C20 C20 C CH2 0 -5.100 14.299 -6.965 +N2N C21 C21 C CH2 0 -3.573 14.167 -7.148 +N2N C29 C29 C CH1 0 -9.324 13.420 -8.542 +N2N C30 C30 C CH2 0 -9.071 14.677 -9.370 +N2N O31 O31 O O 0 -10.397 15.033 -9.875 +N2N C32 C32 C CR5 0 -11.217 13.952 -9.867 +N2N O33 O33 O O 0 -12.346 14.030 -10.273 +N2N C34 C34 C CH1 0 -10.462 12.759 -9.319 +N2N C35 C35 C CR16 0 -13.592 12.057 -8.076 +N2N C36 C36 C CR6 0 -14.658 12.467 -7.271 +N2N O37 O37 O O 0 -15.996 12.497 -7.595 +N2N C38 C38 C CH3 0 -16.472 12.141 -8.899 +N2N C39 C39 C CR6 0 -14.411 12.921 -5.979 +N2N O40 O40 O OH1 0 -15.474 13.317 -5.215 +N2N CL1 CL1 CL CL -1 -3.037 19.296 -9.384 +N2N CL2 CL2 CL CL -1 -0.585 18.120 -11.202 +N2N C02 C02 C CH1 0 -2.953 15.055 -8.252 +N2N N09 N09 N N32 1 -0.955 15.510 -9.596 +N2N C10 C10 C CH2 0 -1.506 14.649 -8.552 +N2N N13 N13 N N32 1 -2.974 16.507 -7.981 +N2N H1 H1 H H 0 -11.417 12.619 -3.408 +N2N H2 H2 H H 0 -11.984 13.843 -2.576 +N2N H3 H3 H H 0 -11.200 14.103 -3.929 +N2N H4 H4 H H 0 -11.170 12.577 -5.978 +N2N H5 H5 H H 0 -11.587 11.039 -9.228 +N2N H6 H6 H H 0 -11.476 9.264 -7.376 +N2N H7 H7 H H 0 -8.318 6.246 -5.969 +N2N H8 H8 H H 0 -8.637 6.984 -4.596 +N2N H9 H9 H H 0 -6.943 10.490 -6.984 +N2N H10 H10 H H 0 -7.776 12.192 -9.154 +N2N H11 H11 H H 0 -7.358 13.186 -6.618 +N2N H12 H12 H H 0 -5.322 14.017 -6.051 +N2N H13 H13 H H 0 -5.351 15.246 -7.038 +N2N H14 H14 H H 0 -3.137 14.387 -6.295 +N2N H15 H15 H H 0 -3.367 13.226 -7.349 +N2N H16 H16 H H 0 -9.677 13.712 -7.658 +N2N H17 H17 H H 0 -8.709 15.404 -8.809 +N2N H18 H18 H H 0 -8.447 14.501 -10.114 +N2N H19 H19 H H 0 -10.065 12.323 -10.124 +N2N H20 H20 H H 0 -13.752 11.755 -8.949 +N2N H21 H21 H H 0 -16.064 12.720 -9.564 +N2N H22 H22 H H 0 -17.437 12.247 -8.929 +N2N H23 H23 H H 0 -16.244 11.217 -9.088 +N2N H24 H24 H H 0 -15.235 13.582 -4.433 +N2N H25 H25 H H 0 -3.478 14.925 -9.076 +N2N H26 H26 H H 0 -0.077 15.551 -9.541 +N2N HN1 HN1 H H 0 -1.145 15.183 -10.392 +N2N H27 H27 H H 0 -0.971 14.730 -7.746 +N2N H28 H28 H H 0 -1.481 13.725 -8.846 +N2N H29 H29 H H 0 -3.799 16.828 -7.994 +N2N HN2 HN2 H H 0 -2.613 16.709 -7.193 loop_ _chem_comp_acedrg.comp_id @@ -178,10 +177,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N2N CL2 PT1 SING n 2.3 0.01 2.3 0.01 -N2N CL1 PT1 SING n 2.3 0.01 2.3 0.01 -N2N PT1 N09 SING n 2.02 0.03 2.02 0.03 -N2N PT1 N13 SING n 2.02 0.03 2.02 0.03 +N2N CL2 PT1 SINGLE n 2.3 0.01 2.3 0.01 +N2N CL1 PT1 SINGLE n 2.3 0.01 2.3 0.01 +N2N PT1 N09 SINGLE n 2.02 0.03 2.02 0.03 +N2N PT1 N13 SINGLE n 2.02 0.03 2.02 0.03 N2N C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 N2N O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 N2N C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 @@ -397,12 +396,12 @@ N2N H27 C10 H28 108.003 1.50 N2N C02 N13 H29 110.021 3.00 N2N C02 N13 HN2 110.021 3.00 N2N H29 N13 HN2 108.140 3.00 -N2N N13 PT1 CL2 176.065 1.949 -N2N N13 PT1 CL1 92.278 3.29 -N2N N13 PT1 N09 84.955 4.933 -N2N CL2 PT1 CL1 90.493 1.845 -N2N CL2 PT1 N09 92.278 3.29 -N2N CL1 PT1 N09 176.065 1.949 +N2N N13 PT1 CL2 176.06 1.95 +N2N N13 PT1 CL1 92.28 3.29 +N2N N13 PT1 N09 84.96 4.93 +N2N CL2 PT1 CL1 90.49 1.84 +N2N CL2 PT1 N09 92.28 3.29 +N2N CL1 PT1 N09 176.06 1.95 loop_ _chem_comp_tor.comp_id @@ -414,58 +413,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N2N sp3_sp3_90 H1 C01 O02 C03 -60.000 20.0 3 -N2N sp3_sp3_28 O10 C11 O12 C13 60.000 20.0 3 -N2N sp2_sp2_41 C09 C13 O12 C11 0.000 5.0 1 -N2N const_29 C09 C13 C14 C15 0.000 0.0 1 -N2N const_32 O12 C13 C14 H9 0.000 0.0 1 -N2N const_25 C13 C14 C15 C07 0.000 0.0 1 -N2N const_28 H9 C14 C15 C16 0.000 0.0 1 -N2N sp2_sp3_2 C07 C15 C16 N17 120.000 20.0 6 -N2N sp2_sp3_25 C18 N17 C16 C29 0.000 20.0 6 -N2N sp3_sp3_22 N17 C16 C29 C34 -60.000 10.0 3 -N2N sp2_sp2_47 C20 C18 N17 C16 180.000 5.0 2 -N2N sp2_sp2_50 O19 C18 N17 H11 180.000 5.0 2 -N2N sp2_sp3_32 O19 C18 C20 C21 120.000 20.0 6 -N2N sp3_sp3_80 C18 C20 C21 C02 180.000 10.0 3 -N2N sp2_sp2_63 C04 C03 O02 C01 180.000 5.0 2 -N2N sp3_sp3_71 C10 C02 C21 C20 180.000 10.0 3 -N2N sp3_sp3_52 C34 C29 C30 O31 180.000 10.0 3 -N2N sp3_sp3_10 C30 C29 C34 C32 -60.000 10.0 3 -N2N sp3_sp3_34 C29 C30 O31 C32 -60.000 20.0 3 -N2N sp2_sp2_43 C34 C32 O31 C30 0.000 5.0 1 -N2N sp2_sp3_11 O33 C32 C34 C06 -60.000 20.0 6 -N2N const_13 C05 C35 C36 C39 0.000 0.0 1 -N2N const_16 H20 C35 C36 O37 0.000 0.0 1 -N2N sp2_sp2_45 C35 C36 O37 C38 180.000 5.0 2 -N2N const_17 C35 C36 C39 C03 0.000 0.0 1 -N2N const_20 O37 C36 C39 O40 0.000 0.0 1 -N2N sp3_sp3_62 H21 C38 O37 C36 -60.000 20.0 3 -N2N const_sp2_sp2_1 C39 C03 C04 C05 0.000 0.0 1 -N2N const_sp2_sp2_4 O02 C03 C04 H4 0.000 0.0 1 -N2N const_57 C04 C03 C39 C36 0.000 0.0 1 -N2N const_60 O02 C03 C39 O40 0.000 0.0 1 -N2N sp2_sp2_61 C36 C39 O40 H24 180.000 5.0 2 -N2N sp3_sp3_43 N13 C02 C10 N09 180.000 10.0 3 -N2N sp3_sp3_65 C10 C02 N13 H29 180.000 10.0 3 -N2N sp3_sp3_37 C02 C10 N09 H26 180.000 10.0 3 -N2N const_sp2_sp2_5 C03 C04 C05 C35 0.000 0.0 1 -N2N const_sp2_sp2_8 H4 C04 C05 C06 0.000 0.0 1 -N2N const_sp2_sp2_9 C04 C05 C35 C36 0.000 0.0 1 -N2N const_12 C06 C05 C35 H20 0.000 0.0 1 -N2N sp2_sp3_19 C35 C05 C06 C34 150.000 20.0 6 -N2N sp3_sp3_2 C07 C06 C34 C32 180.000 10.0 3 -N2N sp2_sp3_13 C15 C07 C06 C34 0.000 20.0 6 -N2N const_21 C06 C07 C15 C16 0.000 0.0 1 -N2N const_24 C08 C07 C15 C14 0.000 0.0 1 -N2N const_51 C15 C07 C08 C09 0.000 0.0 1 -N2N const_54 C06 C07 C08 H6 0.000 0.0 1 -N2N const_37 C07 C08 C09 C13 0.000 0.0 1 -N2N const_40 H6 C08 C09 O10 0.000 0.0 1 -N2N const_33 C08 C09 C13 C14 0.000 0.0 1 -N2N const_36 O10 C09 C13 O12 0.000 0.0 1 -N2N sp2_sp2_55 C13 C09 O10 C11 0.000 5.0 1 -N2N sp3_sp3_31 O12 C11 O10 C09 -60.000 20.0 3 +N2N sp2_sp3_1 H1 C01 O02 C03 -60.000 20.0 3 +N2N sp2_sp3_2 O10 C11 O12 C13 60.000 20.0 3 +N2N sp2_sp2_1 C14 C13 O12 C11 180.000 5.0 1 +N2N const_0 C09 C13 C14 C15 0.000 0.0 1 +N2N const_1 C13 C14 C15 C16 180.000 0.0 1 +N2N sp2_sp3_3 C07 C15 C16 N17 120.000 20.0 6 +N2N sp2_sp3_4 C18 N17 C16 C29 0.000 20.0 6 +N2N sp3_sp3_1 N17 C16 C29 C34 -60.000 10.0 3 +N2N sp2_sp2_2 O19 C18 N17 C16 0.000 5.0 2 +N2N sp2_sp3_5 O19 C18 C20 C21 120.000 20.0 6 +N2N sp3_sp3_2 C18 C20 C21 C02 180.000 10.0 3 +N2N sp2_sp2_3 C04 C03 O02 C01 180.000 5.0 2 +N2N sp3_sp3_3 C10 C02 C21 C20 180.000 10.0 3 +N2N sp3_sp3_4 C34 C29 C30 O31 180.000 10.0 3 +N2N sp3_sp3_5 C30 C29 C34 C32 -60.000 10.0 3 +N2N sp2_sp3_6 C29 C30 O31 C32 -60.000 20.0 3 +N2N sp2_sp2_4 O33 C32 O31 C30 180.000 5.0 1 +N2N sp2_sp3_7 O33 C32 C34 C06 -60.000 20.0 6 +N2N const_2 C05 C35 C36 O37 180.000 0.0 1 +N2N sp2_sp2_5 C35 C36 O37 C38 180.000 5.0 2 +N2N const_3 O37 C36 C39 O40 0.000 0.0 1 +N2N sp2_sp3_8 H21 C38 O37 C36 -60.000 20.0 3 +N2N const_4 O02 C03 C04 C05 180.000 0.0 1 +N2N const_5 O02 C03 C39 O40 0.000 0.0 1 +N2N sp2_sp2_6 C36 C39 O40 H24 180.000 5.0 2 +N2N sp3_sp3_6 N13 C02 C10 N09 180.000 10.0 3 +N2N sp3_sp3_7 C10 C02 N13 H29 180.000 10.0 3 +N2N sp3_sp3_8 C02 C10 N09 H26 180.000 10.0 3 +N2N const_6 C03 C04 C05 C06 180.000 0.0 1 +N2N const_7 C06 C05 C35 C36 180.000 0.0 1 +N2N sp2_sp3_9 C35 C05 C06 C34 150.000 20.0 6 +N2N sp3_sp3_9 C07 C06 C34 C32 180.000 10.0 3 +N2N sp2_sp3_10 C15 C07 C06 C34 0.000 20.0 6 +N2N const_8 C06 C07 C15 C16 0.000 0.0 1 +N2N const_9 C06 C07 C08 C09 180.000 0.0 1 +N2N const_10 C07 C08 C09 C13 0.000 0.0 1 +N2N const_11 C08 C09 C13 C14 0.000 0.0 1 +N2N sp2_sp2_7 C08 C09 O10 C11 180.000 5.0 1 +N2N sp2_sp3_11 O12 C11 O10 C09 -60.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -562,14 +548,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -N2N acedrg 290 "dictionary generator" -N2N acedrg_database 12 "data source" -N2N rdkit 2019.09.1 "Chemoinformatics tool" -N2N servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N2N servalcat 0.4.62 'optimization tool' +N2N acedrg 311 'dictionary generator' +N2N 'acedrg_database' 12 'data source' +N2N rdkit 2019.09.1 'Chemoinformatics tool' +N2N servalcat 0.4.93 'optimization tool' +N2N metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N2R.cif b/n/N2R.cif index ae1cb9665d..a75417f92a 100644 --- a/n/N2R.cif +++ b/n/N2R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level N2R N2R . NON-POLYMER 70 39 . data_comp_N2R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N2R PT PT PT PT 2.00 -10.914 24.046 4.471 -N2R CL1 CL1 CL CL -1 -9.369 25.704 4.868 -N2R CL2 CL2 CL CL -1 -12.512 25.636 4.014 -N2R C01 C01 C CH3 0 -3.293 19.469 2.941 -N2R C02 C02 C CH1 0 -10.169 21.267 4.684 -N2R O02 O02 O O 0 -2.403 18.912 3.912 -N2R C03 C03 C CR6 0 -2.031 19.692 4.976 -N2R C04 C04 C CR16 0 -2.798 19.892 6.121 -N2R C05 C05 C CR6 0 -2.335 20.703 7.158 -N2R C06 C06 C CH1 0 -3.137 20.972 8.445 -N2R C07 C07 C CR66 0 -3.864 19.728 8.973 -N2R C08 C08 C CR16 0 -3.056 18.686 9.483 -N2R C09 C09 C CR56 0 -3.675 17.570 9.958 -N2R N09 N09 N N32 0 -12.191 22.546 4.010 -N2R C10 C10 C CH2 0 -11.365 21.372 3.724 -N2R O10 O10 O O 0 -3.103 16.437 10.497 -N2R C11 C11 C CH2 0 -4.182 15.516 10.664 -N2R O12 O12 O O 0 -5.408 16.227 10.489 -N2R C13 C13 C CR56 0 -5.047 17.446 9.953 -N2R N13 N13 N N32 0 -9.520 22.594 4.735 -N2R C14 C14 C CR16 0 -5.858 18.431 9.474 -N2R C15 C15 C CR66 0 -5.261 19.592 8.957 -N2R C16 C16 C CH1 0 -6.214 20.672 8.448 -N2R N17 N17 N NH1 0 -7.287 20.165 7.582 -N2R C18 C18 C C 0 -8.611 20.409 7.753 -N2R O19 O19 O O 0 -9.060 21.094 8.674 -N2R C20 C20 C CH2 0 -9.553 19.753 6.750 -N2R C21 C21 C CH2 0 -10.574 20.702 6.075 -N2R C29 C29 C CH1 0 -5.452 21.763 7.668 -N2R C30 C30 C CH2 0 -6.080 23.138 7.458 -N2R O31 O31 O O 0 -4.930 24.000 7.187 -N2R C32 C32 C CR5 0 -3.795 23.451 7.693 -N2R O33 O33 O O 0 -2.737 24.013 7.596 -N2R C34 C34 C CH1 0 -4.140 22.135 8.357 -N2R C35 C35 C CR16 0 -1.071 21.281 7.037 -N2R C36 C36 C CR6 0 -0.301 21.081 5.894 -N2R O37 O37 O O 0 0.947 21.610 5.690 -N2R C38 C38 C CH3 0 1.046 22.982 5.299 -N2R C39 C39 C CR6 0 -0.768 20.269 4.862 -N2R O40 O40 O OH1 0 -0.045 20.035 3.725 -N2R H1 H1 H H 0 -4.127 19.718 3.372 -N2R H2 H2 H H 0 -3.470 18.810 2.250 -N2R H3 H3 H H 0 -2.886 20.255 2.543 -N2R H4 H4 H H 0 -9.510 20.659 4.273 -N2R H5 H5 H H 0 -3.646 19.494 6.182 -N2R H6 H6 H H 0 -2.474 21.224 9.148 -N2R H7 H7 H H 0 -2.102 18.763 9.489 -N2R H29 H29 H H 0 -12.704 22.743 3.321 -N2R HN1 HN1 H H 0 -12.726 22.403 4.697 -N2R H9 H9 H H 0 -11.909 20.570 3.784 -N2R H10 H10 H H 0 -11.030 21.435 2.816 -N2R H11 H11 H H 0 -4.114 14.797 10.002 -N2R H8 H8 H H 0 -4.149 15.121 11.560 -N2R H12 H12 H H 0 -9.029 22.707 5.466 -N2R HN2 HN2 H H 0 -8.962 22.670 4.049 -N2R H13 H13 H H 0 -6.795 18.329 9.478 -N2R H14 H14 H H 0 -6.634 21.095 9.234 -N2R H15 H15 H H 0 -7.017 19.658 6.914 -N2R H16 H16 H H 0 -9.023 19.303 6.057 -N2R H17 H17 H H 0 -10.052 19.051 7.220 -N2R H18 H18 H H 0 -11.425 20.218 5.991 -N2R H19 H19 H H 0 -10.736 21.463 6.673 -N2R H20 H20 H H 0 -5.236 21.397 6.768 -N2R H21 H21 H H 0 -6.697 23.132 6.687 -N2R H22 H22 H H 0 -6.569 23.440 8.261 -N2R H23 H23 H H 0 -4.352 22.373 9.303 -N2R H24 H24 H H 0 -0.742 21.829 7.725 -N2R H25 H25 H H 0 0.596 23.109 4.448 -N2R H26 H26 H H 0 1.981 23.227 5.209 -N2R H27 H27 H H 0 0.628 23.542 5.973 -N2R H28 H28 H H 0 0.730 20.402 3.738 +N2R PT PT PT PT 2.00 -11.788 24.727 4.423 +N2R CL1 CL1 CL CL -1 -10.309 25.952 3.158 +N2R CL2 CL2 CL CL -1 -13.441 26.272 4.006 +N2R C01 C01 C CH3 0 -2.370 17.294 4.260 +N2R C02 C02 C CH1 0 -11.170 22.007 4.700 +N2R O02 O02 O O 0 -1.153 17.918 4.687 +N2R C03 C03 C CR6 0 -1.110 18.777 5.764 +N2R C04 C04 C CR16 0 -2.182 19.242 6.531 +N2R C05 C05 C CR6 0 -1.969 20.121 7.594 +N2R C06 C06 C CH1 0 -3.106 20.659 8.484 +N2R C07 C07 C CR66 0 -4.185 19.609 8.788 +N2R C08 C08 C CR16 0 -3.787 18.493 9.560 +N2R C09 C09 C CR56 0 -4.719 17.541 9.843 +N2R N09 N09 N N32 1 -12.954 23.536 5.544 +N2R C10 C10 C CH2 0 -12.649 22.174 5.104 +N2R O10 O10 O O 0 -4.561 16.378 10.566 +N2R C11 C11 C CH2 0 -5.836 15.734 10.543 +N2R O12 O12 O O 0 -6.754 16.562 9.827 +N2R C13 C13 C CR56 0 -6.020 17.650 9.401 +N2R N13 N13 N N32 1 -10.457 23.292 4.892 +N2R C14 C14 C CR16 0 -6.443 18.715 8.665 +N2R C15 C15 C CR66 0 -5.509 19.709 8.329 +N2R C16 C16 C CH1 0 -6.031 20.891 7.513 +N2R N17 N17 N NH1 0 -6.962 20.533 6.434 +N2R C18 C18 C C 0 -8.100 21.210 6.137 +N2R O19 O19 O O 0 -8.370 22.315 6.616 +N2R C20 C20 C CH2 0 -9.026 20.553 5.121 +N2R C21 C21 C CH2 0 -10.530 20.777 5.393 +N2R C29 C29 C CH1 0 -4.853 21.685 6.912 +N2R C30 C30 C CH2 0 -5.073 23.086 6.347 +N2R O31 O31 O O 0 -3.751 23.706 6.424 +N2R C32 C32 C CR5 0 -2.988 23.085 7.359 +N2R O33 O33 O O 0 -1.876 23.471 7.604 +N2R C34 C34 C CH1 0 -3.777 21.944 7.966 +N2R C35 C35 C CR16 0 -0.666 20.526 7.883 +N2R C36 C36 C CR6 0 0.409 20.081 7.110 +N2R O37 O37 O O 0 1.743 20.390 7.263 +N2R C38 C38 C CH3 0 2.196 21.349 8.227 +N2R C39 C39 C CR6 0 0.183 19.201 6.054 +N2R O40 O40 O OH1 0 1.210 18.734 5.282 +N2R H1 H1 H H 0 -2.744 16.775 4.991 +N2R H2 H2 H H 0 -2.184 16.706 3.510 +N2R H3 H3 H H 0 -3.007 17.974 3.986 +N2R H4 H4 H H 0 -11.142 21.836 3.729 +N2R H5 H5 H H 0 -3.054 18.961 6.336 +N2R H6 H6 H H 0 -2.694 20.891 9.364 +N2R H7 H7 H H 0 -2.884 18.406 9.865 +N2R H29 H29 H H 0 -13.816 23.709 5.479 +N2R HN1 HN1 H H 0 -12.728 23.647 6.389 +N2R H9 H9 H H 0 -12.868 21.556 5.819 +N2R H10 H10 H H 0 -13.207 21.955 4.341 +N2R H11 H11 H H 0 -5.761 14.862 10.103 +N2R H8 H8 H H 0 -6.156 15.594 11.458 +N2R H12 H12 H H 0 -10.230 23.429 5.739 +N2R HN2 HN2 H H 0 -9.742 23.362 4.373 +N2R H13 H13 H H 0 -7.338 18.771 8.371 +N2R H14 H14 H H 0 -6.516 21.487 8.134 +N2R H15 H15 H H 0 -6.732 19.838 5.945 +N2R H16 H16 H H 0 -8.801 20.892 4.227 +N2R H17 H17 H H 0 -8.854 19.587 5.115 +N2R H18 H18 H H 0 -11.018 19.974 5.107 +N2R H19 H19 H H 0 -10.659 20.866 6.365 +N2R H20 H20 H H 0 -4.453 21.132 6.187 +N2R H21 H21 H H 0 -5.381 23.046 5.410 +N2R H22 H22 H H 0 -5.731 23.593 6.881 +N2R H23 H23 H H 0 -4.225 22.347 8.763 +N2R H24 H24 H H 0 -0.521 21.121 8.592 +N2R H25 H25 H H 0 1.769 22.205 8.059 +N2R H26 H26 H H 0 3.159 21.449 8.153 +N2R H27 H27 H H 0 1.972 21.043 9.121 +N2R H28 H28 H H 0 1.973 19.044 5.528 loop_ _chem_comp_acedrg.comp_id @@ -178,10 +177,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N2R CL1 PT SING n 2.3 0.01 2.3 0.01 -N2R N13 PT SING n 2.02 0.03 2.02 0.03 -N2R PT CL2 SING n 2.3 0.01 2.3 0.01 -N2R PT N09 SING n 2.02 0.03 2.02 0.03 +N2R CL1 PT SINGLE n 2.3 0.01 2.3 0.01 +N2R N13 PT SINGLE n 2.02 0.03 2.02 0.03 +N2R PT CL2 SINGLE n 2.3 0.01 2.3 0.01 +N2R PT N09 SINGLE n 2.02 0.03 2.02 0.03 N2R C02 N13 SINGLE n 1.473 0.0145 1.473 0.0145 N2R C02 C10 SINGLE n 1.527 0.0145 1.527 0.0145 N2R C02 C21 SINGLE n 1.519 0.0184 1.519 0.0184 @@ -397,12 +396,12 @@ N2R O40 C39 C03 120.438 3.00 N2R O40 C39 C36 120.438 3.00 N2R C03 C39 C36 119.125 1.50 N2R C39 O40 H28 110.010 3.00 -N2R N13 PT CL2 176.065 1.949 -N2R N13 PT CL1 92.278 3.29 -N2R N13 PT N09 84.955 4.933 -N2R CL2 PT CL1 90.493 1.845 -N2R CL2 PT N09 92.278 3.29 -N2R CL1 PT N09 176.065 1.949 +N2R N13 PT CL2 176.06 1.95 +N2R N13 PT CL1 92.28 3.29 +N2R N13 PT N09 84.96 4.93 +N2R CL2 PT CL1 90.49 1.84 +N2R CL2 PT N09 92.28 3.29 +N2R CL1 PT N09 176.06 1.95 loop_ _chem_comp_tor.comp_id @@ -414,58 +413,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N2R const_37 C07 C08 C09 C13 0.000 0.0 1 -N2R const_40 H7 C08 C09 O10 0.000 0.0 1 -N2R sp2_sp2_63 C13 C09 O10 C11 0.000 5.0 1 -N2R const_33 C08 C09 C13 C14 0.000 0.0 1 -N2R const_36 O10 C09 C13 O12 0.000 0.0 1 -N2R sp3_sp3_83 C02 C10 N09 H29 180.000 10.0 3 -N2R sp3_sp3_31 O12 C11 O10 C09 -60.000 20.0 3 -N2R sp3_sp3_28 O10 C11 O12 C13 60.000 20.0 3 -N2R sp2_sp2_41 C09 C13 O12 C11 0.000 5.0 1 -N2R const_29 C09 C13 C14 C15 0.000 0.0 1 -N2R const_32 O12 C13 C14 H13 0.000 0.0 1 -N2R const_25 C13 C14 C15 C07 0.000 0.0 1 -N2R const_28 H13 C14 C15 C16 0.000 0.0 1 -N2R sp2_sp3_5 C14 C15 C16 N17 -60.000 20.0 6 -N2R sp2_sp3_19 C18 N17 C16 C29 0.000 20.0 6 -N2R sp3_sp3_23 N17 C16 C29 C30 60.000 10.0 3 -N2R sp2_sp2_53 C20 C18 N17 C16 180.000 5.0 2 -N2R sp2_sp2_56 O19 C18 N17 H15 180.000 5.0 2 -N2R sp2_sp3_14 N17 C18 C20 C21 120.000 20.0 6 -N2R sp3_sp3_74 C18 C20 C21 C02 180.000 10.0 3 -N2R sp3_sp3_37 C16 C29 C30 O31 -60.000 10.0 3 -N2R sp3_sp3_10 C30 C29 C34 C32 -60.000 10.0 3 -N2R sp3_sp3_43 C29 C30 O31 C32 -60.000 20.0 3 -N2R sp2_sp2_43 C34 C32 O31 C30 0.000 5.0 1 -N2R sp3_sp3_71 H1 C01 O02 C03 -60.000 20.0 3 -N2R sp2_sp3_10 O33 C32 C34 C29 180.000 20.0 6 -N2R const_sp2_sp2_9 C05 C35 C36 C39 0.000 0.0 1 -N2R const_12 H24 C35 C36 O37 0.000 0.0 1 -N2R sp2_sp2_57 C39 C36 O37 C38 180.000 5.0 2 -N2R const_sp2_sp2_5 C35 C36 C39 C03 0.000 0.0 1 -N2R const_sp2_sp2_8 O37 C36 C39 O40 0.000 0.0 1 -N2R sp3_sp3_90 H25 C38 O37 C36 -60.000 20.0 3 -N2R sp2_sp2_47 C03 C39 O40 H28 180.000 5.0 2 -N2R sp3_sp3_52 N13 C02 C10 N09 180.000 10.0 3 -N2R sp3_sp3_46 C10 C02 N13 H12 180.000 10.0 3 -N2R sp3_sp3_61 N13 C02 C21 C20 180.000 10.0 3 -N2R sp2_sp2_45 C39 C03 O02 C01 180.000 5.0 2 -N2R const_sp2_sp2_1 C04 C03 C39 C36 0.000 0.0 1 -N2R const_sp2_sp2_4 O02 C03 C39 O40 0.000 0.0 1 -N2R const_49 C39 C03 C04 C05 0.000 0.0 1 -N2R const_52 O02 C03 C04 H5 0.000 0.0 1 -N2R const_17 C03 C04 C05 C35 0.000 0.0 1 -N2R const_20 H5 C04 C05 C06 0.000 0.0 1 -N2R const_13 C04 C05 C35 C36 0.000 0.0 1 -N2R const_16 C06 C05 C35 H24 0.000 0.0 1 -N2R sp2_sp3_25 C04 C05 C06 C34 150.000 20.0 6 -N2R sp3_sp3_4 C05 C06 C34 C29 -60.000 10.0 3 -N2R sp2_sp3_32 C15 C07 C06 C05 120.000 20.0 6 -N2R const_59 C15 C07 C08 C09 0.000 0.0 1 -N2R const_62 C06 C07 C08 H7 0.000 0.0 1 -N2R const_21 C06 C07 C15 C16 0.000 0.0 1 -N2R const_24 C08 C07 C15 C14 0.000 0.0 1 +N2R const_0 C07 C08 C09 C13 0.000 0.0 1 +N2R sp2_sp2_1 C13 C09 O10 C11 0.000 5.0 1 +N2R const_1 C08 C09 C13 C14 0.000 0.0 1 +N2R sp3_sp3_1 C02 C10 N09 H29 180.000 10.0 3 +N2R sp2_sp3_1 O12 C11 O10 C09 -60.000 20.0 3 +N2R sp2_sp3_2 O10 C11 O12 C13 60.000 20.0 3 +N2R sp2_sp2_2 C14 C13 O12 C11 180.000 5.0 1 +N2R const_2 O12 C13 C14 C15 180.000 0.0 1 +N2R const_3 C13 C14 C15 C16 180.000 0.0 1 +N2R sp2_sp3_3 C14 C15 C16 N17 -60.000 20.0 6 +N2R sp2_sp3_4 C18 N17 C16 C29 0.000 20.0 6 +N2R sp3_sp3_2 N17 C16 C29 C30 60.000 10.0 3 +N2R sp2_sp2_3 C20 C18 N17 C16 180.000 5.0 2 +N2R sp2_sp3_5 N17 C18 C20 C21 120.000 20.0 6 +N2R sp3_sp3_3 C18 C20 C21 C02 180.000 10.0 3 +N2R sp3_sp3_4 C16 C29 C30 O31 -60.000 10.0 3 +N2R sp3_sp3_5 C30 C29 C34 C32 -60.000 10.0 3 +N2R sp2_sp3_6 C29 C30 O31 C32 -60.000 20.0 3 +N2R sp2_sp2_4 O33 C32 O31 C30 180.000 5.0 1 +N2R sp2_sp3_7 H1 C01 O02 C03 -60.000 20.0 3 +N2R sp2_sp3_8 O33 C32 C34 C29 180.000 20.0 6 +N2R const_4 C05 C35 C36 O37 180.000 0.0 1 +N2R sp2_sp2_5 C39 C36 O37 C38 180.000 5.0 2 +N2R const_5 O37 C36 C39 O40 0.000 0.0 1 +N2R sp2_sp3_9 H25 C38 O37 C36 -60.000 20.0 3 +N2R sp2_sp2_6 C03 C39 O40 H28 180.000 5.0 2 +N2R sp3_sp3_6 N13 C02 C10 N09 180.000 10.0 3 +N2R sp3_sp3_7 C10 C02 N13 H12 180.000 10.0 3 +N2R sp3_sp3_8 N13 C02 C21 C20 180.000 10.0 3 +N2R sp2_sp2_7 C39 C03 O02 C01 180.000 5.0 2 +N2R const_6 O02 C03 C39 O40 0.000 0.0 1 +N2R const_7 O02 C03 C04 C05 180.000 0.0 1 +N2R const_8 C03 C04 C05 C35 0.000 0.0 1 +N2R const_9 C04 C05 C35 C36 0.000 0.0 1 +N2R sp2_sp3_10 C04 C05 C06 C34 150.000 20.0 6 +N2R sp3_sp3_9 C05 C06 C34 C29 -60.000 10.0 3 +N2R sp2_sp3_11 C15 C07 C06 C05 120.000 20.0 6 +N2R const_10 C15 C07 C08 C09 0.000 0.0 1 +N2R const_11 C06 C07 C15 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -562,14 +548,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -N2R acedrg 290 "dictionary generator" -N2R acedrg_database 12 "data source" -N2R rdkit 2019.09.1 "Chemoinformatics tool" -N2R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N2R servalcat 0.4.62 'optimization tool' +N2R acedrg 311 'dictionary generator' +N2R 'acedrg_database' 12 'data source' +N2R rdkit 2019.09.1 'Chemoinformatics tool' +N2R servalcat 0.4.93 'optimization tool' +N2R metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N2S.cif b/n/N2S.cif index 38e58bb545..f4662e0d18 100644 --- a/n/N2S.cif +++ b/n/N2S.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level N2S N2S . NON-POLYMER 69 38 . data_comp_N2S - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N2S PT PT PT PT 1.00 34.681 111.487 37.633 -N2S CL CL CL CL -1 36.929 112.263 37.730 -N2S C01 C01 C CH3 0 21.543 108.319 34.275 -N2S O02 O02 O O 0 21.843 106.927 34.401 -N2S C03 C03 C CR6 0 22.643 106.524 35.439 -N2S C04 C04 C CR16 0 24.030 106.636 35.463 -N2S C05 C05 C CR6 0 24.764 106.194 36.563 -N2S C06 C06 C CH1 0 26.299 106.357 36.522 -N2S C07 C07 C CR66 0 27.064 105.024 36.423 -N2S C08 C08 C CR16 0 26.431 103.886 35.862 -N2S C09 C09 C CR56 0 27.151 102.733 35.766 -N2S O10 O10 O O 0 26.741 101.506 35.289 -N2S C11 C11 C CH2 0 27.815 100.611 35.583 -N2S O12 O12 O O 0 28.956 101.390 35.945 -N2S C13 C13 C CR56 0 28.471 102.663 36.157 -N2S C14 C14 C CR16 0 29.125 103.744 36.666 -N2S C15 C15 C CR66 0 28.413 104.945 36.779 -N2S C16 C16 C CH1 0 29.148 106.141 37.356 -N2S N17 N17 N NH1 0 29.723 106.958 36.277 -N2S C18 C18 C C 0 31.046 107.102 36.019 -N2S O19 O19 O O 0 31.939 106.490 36.605 -N2S C20 C20 C CH2 0 31.399 108.116 34.944 -N2S C21 C21 C CH2 0 31.505 109.555 35.483 -N2S C22 C22 C CH1 0 32.874 109.939 36.101 -N2S C23 C23 C CH2 0 33.780 110.658 35.090 -N2S N24 N24 N N32 0 35.097 110.952 35.660 -N2S N28 N28 N N32 0 32.754 110.743 37.336 -N2S C29 C29 C CH1 0 28.180 106.878 38.304 -N2S C30 C30 C CH2 0 28.614 108.202 38.929 -N2S O31 O31 O O 0 28.136 109.199 37.974 -N2S C32 C32 C CR5 0 27.035 108.736 37.331 -N2S O33 O33 O O 0 26.368 109.465 36.645 -N2S C34 C34 C CH1 0 26.847 107.266 37.651 -N2S C35 C35 C CR16 0 24.078 105.614 37.633 -N2S C36 C36 C CR6 0 22.691 105.484 37.603 -N2S O37 O37 O O 0 21.933 104.943 38.610 -N2S C38 C38 C CH3 0 21.894 103.520 38.742 -N2S C39 C39 C CR6 0 21.962 105.944 36.507 -N2S O40 O40 O OH1 0 20.600 105.847 36.431 -N2S H1 H1 H H 0 21.076 108.623 35.071 -N2S H2 H2 H H 0 20.980 108.459 33.496 -N2S H3 H3 H H 0 22.368 108.820 34.173 -N2S H4 H4 H H 0 24.471 107.030 34.733 -N2S H26 H26 H H 0 26.505 106.834 35.670 -N2S H5 H5 H H 0 25.517 103.909 35.590 -N2S H6 H6 H H 0 28.019 100.064 34.796 -N2S H7 H7 H H 0 27.565 100.019 36.322 -N2S H8 H8 H H 0 30.028 103.686 36.931 -N2S H27 H27 H H 0 29.898 105.810 37.907 -N2S H9 H9 H H 0 29.151 107.392 35.769 -N2S H10 H10 H H 0 30.716 108.088 34.240 -N2S H11 H11 H H 0 32.252 107.857 34.532 -N2S H12 H12 H H 0 30.814 109.680 36.170 -N2S H13 H13 H H 0 31.298 110.178 34.751 -N2S H14 H14 H H 0 33.332 109.110 36.381 -N2S H15 H15 H H 0 33.358 111.488 34.816 -N2S H16 H16 H H 0 33.890 110.101 34.303 -N2S H29 H29 H H 0 35.615 110.238 35.674 -N2S HN1 HN1 H H 0 35.508 111.597 35.222 -N2S H28 H28 H H 0 32.207 111.437 37.241 -N2S HN2 HN2 H H 0 32.482 110.246 38.018 -N2S H17 H17 H H 0 27.971 106.255 39.052 -N2S H19 H19 H H 0 29.595 108.253 39.024 -N2S H20 H20 H H 0 28.197 108.334 39.815 -N2S H18 H18 H H 0 26.165 107.259 38.378 -N2S H21 H21 H H 0 24.555 105.305 38.379 -N2S H22 H22 H H 0 21.535 103.130 37.928 -N2S H23 H23 H H 0 21.327 103.281 39.493 -N2S H24 H24 H H 0 22.793 103.185 38.894 -N2S H25 H25 H H 0 20.249 105.500 37.132 +N2S PT PT PT PT 1.00 35.752 111.527 37.322 +N2S CL CL CL CL -1 38.017 112.105 37.488 +N2S C01 C01 C CH3 0 20.172 107.353 35.426 +N2S O02 O02 O O 0 20.466 106.310 36.363 +N2S C03 C03 C CR6 0 21.758 105.952 36.679 +N2S C04 C04 C CR16 0 22.943 106.487 36.170 +N2S C05 C05 C CR6 0 24.182 106.007 36.594 +N2S C06 C06 C CH1 0 25.453 106.641 35.997 +N2S C07 C07 C CR66 0 26.474 105.601 35.508 +N2S C08 C08 C CR16 0 26.000 104.609 34.616 +N2S C09 C09 C CR56 0 26.881 103.677 34.159 +N2S O10 O10 O O 0 26.641 102.616 33.310 +N2S C11 C11 C CH2 0 27.898 101.955 33.156 +N2S O12 O12 O O 0 28.883 102.662 33.912 +N2S C13 C13 C CR56 0 28.211 103.704 34.514 +N2S C14 C14 C CR16 0 28.708 104.654 35.353 +N2S C15 C15 C CR66 0 27.835 105.646 35.836 +N2S C16 C16 C CH1 0 28.435 106.682 36.781 +N2S N17 N17 N NH1 0 29.821 107.064 36.463 +N2S C18 C18 C C 0 30.824 107.203 37.363 +N2S O19 O19 O O 0 30.677 107.121 38.582 +N2S C20 C20 C CH2 0 32.205 107.439 36.775 +N2S C21 C21 C CH2 0 32.487 108.918 36.421 +N2S C22 C22 C CH1 0 33.844 109.495 36.899 +N2S C23 C23 C CH2 0 34.980 109.222 35.902 +N2S N24 N24 N N32 1 36.246 109.768 36.391 +N2S N28 N28 N N32 1 33.792 110.940 37.198 +N2S C29 C29 C CH1 0 27.577 107.967 36.847 +N2S C30 C30 C CH2 0 27.606 109.010 35.729 +N2S O31 O31 O O 0 26.402 109.803 35.992 +N2S C32 C32 C CR5 0 25.530 109.095 36.757 +N2S O33 O33 O O 0 24.504 109.580 37.153 +N2S C34 C34 C CH1 0 26.075 107.696 36.935 +N2S C35 C35 C CR16 0 24.224 104.991 37.551 +N2S C36 C36 C CR6 0 23.043 104.451 38.067 +N2S O37 O37 O O 0 22.910 103.447 39.000 +N2S C38 C38 C CH3 0 24.043 102.778 39.568 +N2S C39 C39 C CR6 0 21.812 104.934 37.628 +N2S O40 O40 O OH1 0 20.635 104.433 38.109 +N2S H1 H1 H H 0 20.559 108.188 35.737 +N2S H2 H2 H H 0 19.209 107.454 35.347 +N2S H3 H3 H H 0 20.544 107.126 34.558 +N2S H4 H4 H H 0 22.913 107.172 35.531 +N2S H26 H26 H H 0 25.165 107.130 35.176 +N2S H5 H5 H H 0 25.078 104.574 34.364 +N2S H6 H6 H H 0 28.153 101.938 32.210 +N2S H7 H7 H H 0 27.831 101.031 33.476 +N2S H8 H8 H H 0 29.622 104.657 35.583 +N2S H27 H27 H H 0 28.443 106.284 37.683 +N2S H9 H9 H H 0 29.998 107.220 35.614 +N2S H10 H10 H H 0 32.299 106.896 35.963 +N2S H11 H11 H H 0 32.874 107.118 37.417 +N2S H12 H12 H H 0 31.773 109.473 36.807 +N2S H13 H13 H H 0 32.429 109.019 35.443 +N2S H14 H14 H H 0 34.082 109.066 37.756 +N2S H15 H15 H H 0 34.762 109.627 35.048 +N2S H16 H16 H H 0 35.071 108.265 35.771 +N2S H29 H29 H H 0 36.615 109.244 36.998 +N2S HN1 HN1 H H 0 36.821 109.897 35.736 +N2S H28 H28 H H 0 33.416 111.411 36.544 +N2S HN2 HN2 H H 0 33.357 111.095 37.954 +N2S H17 H17 H H 0 27.838 108.437 37.685 +N2S H19 H19 H H 0 27.578 108.588 34.836 +N2S H20 H20 H H 0 28.411 109.576 35.793 +N2S H18 H18 H H 0 25.883 107.412 37.872 +N2S H21 H21 H H 0 25.056 104.670 37.839 +N2S H22 H22 H H 0 24.558 102.355 38.861 +N2S H23 H23 H H 0 23.737 102.101 40.193 +N2S H24 H24 H H 0 24.599 103.421 40.036 +N2S H25 H25 H H 0 20.756 103.810 38.689 loop_ _chem_comp_acedrg.comp_id @@ -176,9 +175,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N2S CL PT SING n 2.38 0.03 2.38 0.03 -N2S PT N24 SING n 2.09 0.03 2.09 0.03 -N2S PT N28 SING n 2.09 0.03 2.09 0.03 +N2S CL PT SINGLE n 2.34 0.04 2.34 0.04 +N2S PT N24 SINGLE n 2.05 0.01 2.05 0.01 +N2S PT N28 SINGLE n 2.05 0.01 2.05 0.01 N2S C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 N2S O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 N2S C03 C04 DOUBLE y 1.391 0.0100 1.391 0.0100 @@ -394,9 +393,9 @@ N2S C03 C39 C36 119.125 1.50 N2S C03 C39 O40 120.438 3.00 N2S C36 C39 O40 120.438 3.00 N2S C39 O40 H25 110.010 3.00 -N2S N24 PT N28 97.654 5.0 -N2S N24 PT CL 85.421 5.0 -N2S N28 PT CL 174.615 5.0 +N2S N24 PT N28 90.0 5.0 +N2S N24 PT CL 90.0 5.0 +N2S N28 PT CL 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -408,58 +407,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N2S sp3_sp3_19 O12 C11 O10 C09 -60.000 20.0 3 -N2S sp3_sp3_22 O10 C11 O12 C13 60.000 20.0 3 -N2S sp2_sp2_47 C09 C13 O12 C11 0.000 5.0 1 -N2S const_37 C09 C13 C14 C15 0.000 0.0 1 -N2S const_40 O12 C13 C14 H8 0.000 0.0 1 -N2S const_41 C13 C14 C15 C07 0.000 0.0 1 -N2S const_44 H8 C14 C15 C16 0.000 0.0 1 -N2S sp2_sp3_8 C07 C15 C16 N17 120.000 20.0 6 -N2S sp2_sp3_19 C18 N17 C16 C15 0.000 20.0 6 -N2S sp3_sp3_5 N17 C16 C29 C30 -60.000 10.0 3 -N2S sp2_sp2_57 C20 C18 N17 C16 180.000 5.0 2 -N2S sp2_sp2_60 O19 C18 N17 H9 180.000 5.0 2 -N2S sp2_sp3_26 N17 C18 C20 C21 120.000 20.0 6 -N2S sp3_sp3_38 H1 C01 O02 C03 -60.000 20.0 3 -N2S sp3_sp3_50 C18 C20 C21 C22 180.000 10.0 3 -N2S sp3_sp3_59 C20 C21 C22 C23 180.000 10.0 3 -N2S sp3_sp3_68 C21 C22 C23 N24 180.000 10.0 3 -N2S sp3_sp3_77 C21 C22 N28 H28 180.000 10.0 3 -N2S sp3_sp3_83 C22 C23 N24 H29 180.000 10.0 3 -N2S sp3_sp3_28 C16 C29 C30 O31 -60.000 10.0 3 -N2S sp3_sp3_10 C16 C29 C34 C06 60.000 10.0 3 -N2S sp3_sp3_34 C29 C30 O31 C32 -60.000 20.0 3 -N2S sp2_sp2_49 C34 C32 O31 C30 0.000 5.0 1 -N2S sp2_sp3_17 O33 C32 C34 C06 -60.000 20.0 6 -N2S sp2_sp2_51 C04 C03 O02 C01 180.000 5.0 2 -N2S const_13 C05 C35 C36 C39 0.000 0.0 1 -N2S const_16 H21 C35 C36 O37 0.000 0.0 1 -N2S sp2_sp2_61 C35 C36 O37 C38 180.000 5.0 2 -N2S const_17 C35 C36 C39 C03 0.000 0.0 1 -N2S const_20 O37 C36 C39 O40 0.000 0.0 1 -N2S sp3_sp3_90 H22 C38 O37 C36 -60.000 20.0 3 -N2S sp2_sp2_63 C03 C39 O40 H25 180.000 5.0 2 -N2S const_53 C04 C03 C39 C36 0.000 0.0 1 -N2S const_56 O02 C03 C39 O40 0.000 0.0 1 -N2S const_sp2_sp2_1 C39 C03 C04 C05 0.000 0.0 1 -N2S const_sp2_sp2_4 O02 C03 C04 H4 0.000 0.0 1 -N2S const_sp2_sp2_5 C03 C04 C05 C35 0.000 0.0 1 -N2S const_sp2_sp2_8 H4 C04 C05 C06 0.000 0.0 1 -N2S const_sp2_sp2_9 C04 C05 C35 C36 0.000 0.0 1 -N2S const_12 C06 C05 C35 H21 0.000 0.0 1 -N2S sp2_sp3_31 C04 C05 C06 C07 150.000 20.0 6 -N2S sp3_sp3_41 C07 C06 C34 C29 180.000 10.0 3 -N2S sp2_sp3_4 C08 C07 C06 C34 180.000 20.0 6 -N2S const_21 C06 C07 C15 C16 0.000 0.0 1 -N2S const_24 C08 C07 C15 C14 0.000 0.0 1 -N2S const_25 C15 C07 C08 C09 0.000 0.0 1 -N2S const_28 C06 C07 C08 H5 0.000 0.0 1 -N2S const_29 C07 C08 C09 C13 0.000 0.0 1 -N2S const_32 H5 C08 C09 O10 0.000 0.0 1 -N2S sp2_sp2_45 C13 C09 O10 C11 0.000 5.0 1 -N2S const_33 C08 C09 C13 C14 0.000 0.0 1 -N2S const_36 O10 C09 C13 O12 0.000 0.0 1 +N2S sp2_sp3_1 O12 C11 O10 C09 -60.000 20.0 3 +N2S sp2_sp3_2 O10 C11 O12 C13 60.000 20.0 3 +N2S sp2_sp2_1 C09 C13 O12 C11 0.000 5.0 1 +N2S const_0 C09 C13 C14 C15 0.000 0.0 1 +N2S const_1 C13 C14 C15 C07 0.000 0.0 1 +N2S sp2_sp3_3 C07 C15 C16 N17 120.000 20.0 6 +N2S sp2_sp3_4 C18 N17 C16 C15 0.000 20.0 6 +N2S sp3_sp3_1 N17 C16 C29 C30 -60.000 10.0 3 +N2S sp2_sp2_2 O19 C18 N17 C16 0.000 5.0 2 +N2S sp2_sp3_5 N17 C18 C20 C21 120.000 20.0 6 +N2S sp2_sp3_6 H1 C01 O02 C03 -60.000 20.0 3 +N2S sp3_sp3_2 C18 C20 C21 C22 180.000 10.0 3 +N2S sp3_sp3_3 C20 C21 C22 C23 180.000 10.0 3 +N2S sp3_sp3_4 C21 C22 C23 N24 180.000 10.0 3 +N2S sp3_sp3_5 C21 C22 N28 H28 180.000 10.0 3 +N2S sp3_sp3_6 C22 C23 N24 H29 180.000 10.0 3 +N2S sp3_sp3_7 C16 C29 C30 O31 -60.000 10.0 3 +N2S sp3_sp3_8 C16 C29 C34 C06 60.000 10.0 3 +N2S sp2_sp3_7 C29 C30 O31 C32 -60.000 20.0 3 +N2S sp2_sp2_3 O33 C32 O31 C30 180.000 5.0 1 +N2S sp2_sp3_8 O33 C32 C34 C06 -60.000 20.0 6 +N2S sp2_sp2_4 C04 C03 O02 C01 180.000 5.0 2 +N2S const_2 C05 C35 C36 O37 180.000 0.0 1 +N2S sp2_sp2_5 C35 C36 O37 C38 180.000 5.0 2 +N2S const_3 O37 C36 C39 O40 0.000 0.0 1 +N2S sp2_sp3_9 H22 C38 O37 C36 -60.000 20.0 3 +N2S sp2_sp2_6 C03 C39 O40 H25 180.000 5.0 2 +N2S const_4 O02 C03 C39 O40 0.000 0.0 1 +N2S const_5 O02 C03 C04 C05 180.000 0.0 1 +N2S const_6 C03 C04 C05 C35 0.000 0.0 1 +N2S const_7 C04 C05 C35 C36 0.000 0.0 1 +N2S sp2_sp3_10 C04 C05 C06 C07 150.000 20.0 6 +N2S sp3_sp3_9 C07 C06 C34 C29 180.000 10.0 3 +N2S sp2_sp3_11 C08 C07 C06 C34 180.000 20.0 6 +N2S const_8 C06 C07 C15 C14 180.000 0.0 1 +N2S const_9 C06 C07 C08 C09 180.000 0.0 1 +N2S const_10 C07 C08 C09 O10 180.000 0.0 1 +N2S sp2_sp2_7 C08 C09 O10 C11 180.000 5.0 1 +N2S const_11 C08 C09 C13 O12 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -556,14 +542,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -N2S acedrg 290 "dictionary generator" -N2S acedrg_database 12 "data source" -N2S rdkit 2019.09.1 "Chemoinformatics tool" -N2S servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N2S servalcat 0.4.62 'optimization tool' +N2S acedrg 311 'dictionary generator' +N2S 'acedrg_database' 12 'data source' +N2S rdkit 2019.09.1 'Chemoinformatics tool' +N2S servalcat 0.4.93 'optimization tool' +N2S metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N2W.cif b/n/N2W.cif new file mode 100644 index 0000000000..6614b1c07c --- /dev/null +++ b/n/N2W.cif @@ -0,0 +1,549 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +N2W N2W . NON-POLYMER 69 38 . + +data_comp_N2W +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +N2W PT PT PT PT 1.00 35.415 111.382 37.258 +N2W C01 C01 C CH3 0 20.080 107.466 35.712 +N2W O02 O02 O O 0 20.401 106.352 36.555 +N2W C03 C03 C CR6 0 21.701 105.953 36.777 +N2W C04 C04 C CR16 0 22.867 106.490 36.226 +N2W C05 C05 C CR6 0 24.120 105.974 36.559 +N2W C06 C06 C CH1 0 25.344 106.630 35.886 +N2W C07 C07 C CR66 0 26.423 105.613 35.492 +N2W C08 C08 C CR16 0 26.036 104.605 34.576 +N2W C09 C09 C CR56 0 26.962 103.679 34.205 +N2W O10 O10 O O 0 26.809 102.614 33.343 +N2W C11 C11 C CH2 0 28.077 101.957 33.316 +N2W O12 O12 O O 0 28.987 102.683 34.144 +N2W C13 C13 C CR56 0 28.255 103.722 34.678 +N2W C14 C14 C CR16 0 28.665 104.683 35.552 +N2W C15 C15 C CR66 0 27.739 105.655 35.964 +N2W C16 C16 C CH1 0 28.275 106.697 36.939 +N2W N17 N17 N NH1 0 29.387 107.414 36.290 +N2W C18 C18 C C 0 30.658 107.467 36.769 +N2W O19 O19 O O 0 30.982 107.013 37.869 +N2W C20 C20 C CH2 0 31.703 108.109 35.861 +N2W C21 C21 C CH2 0 32.669 109.096 36.555 +N2W C29 C29 C CH1 0 27.169 107.611 37.531 +N2W C30 C30 C CH2 0 27.519 109.064 37.864 +N2W O31 O31 O O 0 27.179 109.795 36.642 +N2W C32 C32 C CR5 0 26.235 109.119 35.941 +N2W O33 O33 O O 0 25.777 109.565 34.923 +N2W C34 C34 C CH1 0 25.918 107.829 36.670 +N2W C35 C35 C CR16 0 24.193 104.908 37.459 +N2W C36 C36 C CR6 0 23.030 104.366 38.016 +N2W O37 O37 O O 0 22.926 103.317 38.904 +N2W C38 C38 C CH3 0 24.065 102.557 39.325 +N2W C39 C39 C CR6 0 21.786 104.891 37.672 +N2W O40 O40 O OH1 0 20.628 104.390 38.197 +N2W CL CL CL CL -1 36.768 111.874 39.103 +N2W C22 C22 C CH1 0 33.948 109.452 35.745 +N2W C23 C23 C CH2 0 35.195 108.735 36.290 +N2W N24 N24 N N32 1 35.714 109.369 37.506 +N2W N28 N28 N N32 1 34.244 110.899 35.646 +N2W H1 H1 H H 0 20.503 108.269 36.059 +N2W H2 H2 H H 0 19.117 107.590 35.696 +N2W H3 H3 H H 0 20.398 107.295 34.811 +N2W H4 H4 H H 0 22.815 107.205 35.623 +N2W H26 H26 H H 0 25.013 107.003 35.021 +N2W H5 H5 H H 0 25.139 104.563 34.245 +N2W H6 H6 H H 0 28.416 101.923 32.397 +N2W H7 H7 H H 0 27.985 101.039 33.647 +N2W H8 H8 H H 0 29.554 104.699 35.868 +N2W H27 H27 H H 0 28.661 106.201 37.699 +N2W H9 H9 H H 0 29.179 107.826 35.542 +N2W H10 H10 H H 0 32.228 107.389 35.447 +N2W H11 H11 H H 0 31.246 108.584 35.135 +N2W H12 H12 H H 0 32.179 109.926 36.741 +N2W H13 H13 H H 0 32.935 108.718 37.423 +N2W H28 H28 H H 0 26.868 107.185 38.379 +N2W H14 H14 H H 0 28.477 109.171 38.077 +N2W H15 H15 H H 0 26.985 109.396 38.625 +N2W H29 H29 H H 0 25.187 108.094 37.296 +N2W H16 H16 H H 0 25.031 104.555 37.684 +N2W H17 H17 H H 0 24.501 102.168 38.549 +N2W H18 H18 H H 0 23.774 101.847 39.921 +N2W H19 H19 H H 0 24.687 103.137 39.793 +N2W H20 H20 H H 0 20.769 103.736 38.737 +N2W H21 H21 H H 0 33.817 109.158 34.812 +N2W H22 H22 H H 0 35.885 108.745 35.608 +N2W H23 H23 H H 0 34.979 107.808 36.479 +N2W H25 H25 H H 0 35.260 109.126 38.221 +N2W HN1 HN1 H H 0 36.566 109.183 37.632 +N2W H24 H24 H H 0 34.748 111.059 34.933 +N2W HN2 HN2 H H 0 33.520 111.408 35.585 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +N2W C01 C(OC[6a])(H)3 +N2W O02 O(C[6a]C[6a]2)(CH3) +N2W C03 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2W C04 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2W C05 C[6a](C[6]C[6,6a]C[5,6]H)(C[6a]C[6a]H)2{1|C<4>,1|H<1>,2|O<2>,4|C<3>} +N2W C06 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<4>,4|C<3>,4|H<1>} +N2W C07 C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>} +N2W C08 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>} +N2W C09 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2W O10 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2W C11 C[5](O[5]C[5,6a])2(H)2{2|C<3>} +N2W O12 O[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH){1|H<1>,2|C<3>} +N2W C13 C[5,6a](C[5,6a]C[6a]O[5])(C[6a]C[6,6a]H)(O[5]C[5]){1|C<3>,1|C<4>,3|H<1>} +N2W C14 C[6a](C[5,6a]C[5,6a]O[5])(C[6,6a]C[6,6a]C[6])(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,3|C<4>} +N2W C15 C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[5,6a]H)(C[6]C[5,6]HN){1|O<2>,2|C<3>,2|C<4>,3|H<1>} +N2W C16 C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(NCH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>} +N2W N17 N(C[6]C[6,6a]C[5,6]H)(CCO)(H) +N2W C18 C(NC[6]H)(CCHH)(O) +N2W O19 O(CCN) +N2W C20 C(CCHH)(CNO)(H)2 +N2W C21 C(CCHH)(CCHN)(H)2 +N2W C29 C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HN)(C[5]O[5]HH)(H){1|H<1>,1|O<1>,3|C<3>} +N2W C30 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>} +N2W O31 O[5](C[5]C[5,6]HH)(C[5]C[5,6]O){2|C<4>,2|H<1>} +N2W C32 C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>} +N2W O33 O(C[5]C[5,6]O[5]) +N2W C34 C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)(H){1|N<3>,3|H<1>,4|C<3>} +N2W C35 C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>} +N2W C36 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(OC){1|C<3>,1|C<4>,1|O<2>} +N2W O37 O(C[6a]C[6a]2)(CH3) +N2W C38 C(OC[6a])(H)3 +N2W C39 C[6a](C[6a]C[6a]O)2(OH){1|C<3>,2|H<1>} +N2W O40 O(C[6a]C[6a]2)(H) +N2W CL Cl +N2W C22 C(CCHH)(CHHN)(NHH)(H) +N2W C23 C(CCHN)(NHH)(H)2 +N2W N24 N(CCHH)(H)2 +N2W N28 N(CCCH)(H)2 +N2W H1 H(CHHO) +N2W H2 H(CHHO) +N2W H3 H(CHHO) +N2W H4 H(C[6a]C[6a]2) +N2W H26 H(C[6]C[6,6a]C[5,6]C[6a]) +N2W H5 H(C[6a]C[5,6a]C[6,6a]) +N2W H6 H(C[5]O[5]2H) +N2W H7 H(C[5]O[5]2H) +N2W H8 H(C[6a]C[5,6a]C[6,6a]) +N2W H27 H(C[6]C[6,6a]C[5,6]N) +N2W H9 H(NC[6]C) +N2W H10 H(CCCH) +N2W H11 H(CCCH) +N2W H12 H(CCCH) +N2W H13 H(CCCH) +N2W H28 H(C[5,6]C[5,6]C[5]C[6]) +N2W H14 H(C[5]C[5,6]O[5]H) +N2W H15 H(C[5]C[5,6]O[5]H) +N2W H29 H(C[5,6]C[5,6]C[5]C[6]) +N2W H16 H(C[6a]C[6a]2) +N2W H17 H(CHHO) +N2W H18 H(CHHO) +N2W H19 H(CHHO) +N2W H20 H(OC[6a]) +N2W H21 H(CCCN) +N2W H22 H(CCHN) +N2W H23 H(CCHN) +N2W H25 H(NCH) +N2W HN1 H(NCH) +N2W H24 H(NCH) +N2W HN2 H(NCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +N2W N28 PT SINGLE n 2.05 0.01 2.05 0.01 +N2W N24 PT SINGLE n 2.05 0.01 2.05 0.01 +N2W PT CL SINGLE n 2.34 0.04 2.34 0.04 +N2W O10 C11 SINGLE n 1.428 0.0111 1.428 0.0111 +N2W C09 O10 SINGLE n 1.379 0.0100 1.379 0.0100 +N2W C11 O12 SINGLE n 1.428 0.0111 1.428 0.0111 +N2W C08 C09 DOUBLE y 1.363 0.0100 1.363 0.0100 +N2W C09 C13 SINGLE y 1.380 0.0100 1.380 0.0100 +N2W O12 C13 SINGLE n 1.379 0.0100 1.379 0.0100 +N2W C07 C08 SINGLE y 1.412 0.0100 1.412 0.0100 +N2W C13 C14 DOUBLE y 1.363 0.0100 1.363 0.0100 +N2W C06 C07 SINGLE n 1.526 0.0100 1.526 0.0100 +N2W C07 C15 DOUBLE y 1.399 0.0100 1.399 0.0100 +N2W C14 C15 SINGLE y 1.398 0.0130 1.398 0.0130 +N2W C22 N28 SINGLE n 1.473 0.0145 1.473 0.0145 +N2W C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 +N2W C06 C34 SINGLE n 1.529 0.0100 1.529 0.0100 +N2W C22 C23 SINGLE n 1.527 0.0145 1.527 0.0145 +N2W C21 C22 SINGLE n 1.519 0.0184 1.519 0.0184 +N2W C15 C16 SINGLE n 1.519 0.0100 1.519 0.0100 +N2W C20 C21 SINGLE n 1.524 0.0191 1.524 0.0191 +N2W C18 C20 SINGLE n 1.513 0.0130 1.513 0.0130 +N2W C32 O33 DOUBLE n 1.202 0.0100 1.202 0.0100 +N2W C16 N17 SINGLE n 1.455 0.0129 1.455 0.0129 +N2W N17 C18 SINGLE n 1.340 0.0125 1.340 0.0125 +N2W C04 C05 SINGLE y 1.392 0.0100 1.392 0.0100 +N2W C03 C04 DOUBLE y 1.391 0.0100 1.391 0.0100 +N2W C01 O02 SINGLE n 1.424 0.0142 1.424 0.0142 +N2W C05 C35 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2W C23 N24 SINGLE n 1.461 0.0200 1.461 0.0200 +N2W C32 C34 SINGLE n 1.512 0.0100 1.512 0.0100 +N2W C29 C34 SINGLE n 1.519 0.0100 1.519 0.0100 +N2W O31 C32 SINGLE n 1.357 0.0104 1.357 0.0104 +N2W O02 C03 SINGLE n 1.368 0.0100 1.368 0.0100 +N2W C16 C29 SINGLE n 1.532 0.0115 1.532 0.0115 +N2W C03 C39 SINGLE y 1.392 0.0100 1.392 0.0100 +N2W C18 O19 DOUBLE n 1.227 0.0138 1.227 0.0138 +N2W C35 C36 SINGLE y 1.391 0.0100 1.391 0.0100 +N2W C29 C30 SINGLE n 1.523 0.0100 1.523 0.0100 +N2W C30 O31 SINGLE n 1.463 0.0100 1.463 0.0100 +N2W C36 C39 DOUBLE y 1.392 0.0100 1.392 0.0100 +N2W C39 O40 SINGLE n 1.365 0.0101 1.365 0.0101 +N2W C36 O37 SINGLE n 1.368 0.0100 1.368 0.0100 +N2W O37 C38 SINGLE n 1.424 0.0142 1.424 0.0142 +N2W C01 H1 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C01 H2 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C01 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C04 H4 SINGLE n 1.085 0.0150 0.939 0.0200 +N2W C06 H26 SINGLE n 1.092 0.0100 0.998 0.0100 +N2W C08 H5 SINGLE n 1.085 0.0150 0.957 0.0200 +N2W C11 H6 SINGLE n 1.092 0.0100 0.980 0.0160 +N2W C11 H7 SINGLE n 1.092 0.0100 0.980 0.0160 +N2W C14 H8 SINGLE n 1.085 0.0150 0.943 0.0100 +N2W C16 H27 SINGLE n 1.092 0.0100 0.987 0.0153 +N2W N17 H9 SINGLE n 1.013 0.0120 0.876 0.0200 +N2W C20 H10 SINGLE n 1.092 0.0100 0.981 0.0172 +N2W C20 H11 SINGLE n 1.092 0.0100 0.981 0.0172 +N2W C21 H12 SINGLE n 1.092 0.0100 0.982 0.0192 +N2W C21 H13 SINGLE n 1.092 0.0100 0.982 0.0192 +N2W C29 H28 SINGLE n 1.092 0.0100 0.996 0.0100 +N2W C30 H14 SINGLE n 1.092 0.0100 0.987 0.0100 +N2W C30 H15 SINGLE n 1.092 0.0100 0.987 0.0100 +N2W C34 H29 SINGLE n 1.092 0.0100 0.997 0.0100 +N2W C35 H16 SINGLE n 1.085 0.0150 0.939 0.0200 +N2W C38 H17 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C38 H18 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W C38 H19 SINGLE n 1.092 0.0100 0.971 0.0159 +N2W O40 H20 SINGLE n 0.966 0.0059 0.858 0.0200 +N2W C22 H21 SINGLE n 1.092 0.0100 0.986 0.0200 +N2W C23 H22 SINGLE n 1.092 0.0100 0.970 0.0100 +N2W C23 H23 SINGLE n 1.092 0.0100 0.970 0.0100 +N2W N24 H25 SINGLE n 1.018 0.0520 0.881 0.0200 +N2W N24 HN1 SINGLE n 1.018 0.0520 0.881 0.0200 +N2W N28 H24 SINGLE n 1.018 0.0520 0.886 0.0200 +N2W N28 HN2 SINGLE n 1.018 0.0520 0.886 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +N2W PT N28 C22 109.47 5.0 +N2W PT N28 H24 109.47 5.0 +N2W PT N28 HN2 109.47 5.0 +N2W PT N24 C23 109.47 5.0 +N2W PT N24 H25 109.47 5.0 +N2W PT N24 HN1 109.47 5.0 +N2W O02 C01 H1 109.437 1.50 +N2W O02 C01 H2 109.437 1.50 +N2W O02 C01 H3 109.437 1.50 +N2W H1 C01 H2 109.501 1.55 +N2W H1 C01 H3 109.501 1.55 +N2W H2 C01 H3 109.501 1.55 +N2W C01 O02 C03 117.201 1.50 +N2W C04 C03 O02 124.782 1.50 +N2W C04 C03 C39 120.450 1.50 +N2W O02 C03 C39 114.768 1.50 +N2W C05 C04 C03 120.220 1.50 +N2W C05 C04 H4 119.927 1.50 +N2W C03 C04 H4 119.852 1.50 +N2W C06 C05 C04 120.233 3.00 +N2W C06 C05 C35 120.233 3.00 +N2W C04 C05 C35 119.535 1.50 +N2W C07 C06 C05 112.043 1.57 +N2W C07 C06 C34 108.140 1.62 +N2W C07 C06 H26 107.448 1.50 +N2W C05 C06 C34 114.239 1.50 +N2W C05 C06 H26 107.311 1.50 +N2W C34 C06 H26 107.968 1.50 +N2W C08 C07 C06 117.034 1.50 +N2W C08 C07 C15 120.123 1.50 +N2W C06 C07 C15 122.843 1.50 +N2W C09 C08 C07 117.954 1.50 +N2W C09 C08 H5 121.173 1.50 +N2W C07 C08 H5 120.873 1.50 +N2W O10 C09 C08 128.261 1.50 +N2W O10 C09 C13 109.803 1.50 +N2W C08 C09 C13 121.936 1.50 +N2W C11 O10 C09 105.170 1.50 +N2W O10 C11 O12 108.132 1.50 +N2W O10 C11 H6 109.979 1.50 +N2W O10 C11 H7 109.979 1.50 +N2W O12 C11 H6 109.979 1.50 +N2W O12 C11 H7 109.979 1.50 +N2W H6 C11 H7 108.711 3.00 +N2W C11 O12 C13 105.170 1.50 +N2W C09 C13 O12 109.803 1.50 +N2W C09 C13 C14 121.936 1.50 +N2W O12 C13 C14 128.261 1.50 +N2W C13 C14 C15 117.902 1.50 +N2W C13 C14 H8 121.178 1.50 +N2W C15 C14 H8 120.921 1.50 +N2W C07 C15 C14 120.148 1.50 +N2W C07 C15 C16 123.701 1.50 +N2W C14 C15 C16 116.151 1.50 +N2W C15 C16 N17 111.504 3.00 +N2W C15 C16 C29 109.337 1.50 +N2W C15 C16 H27 108.559 1.50 +N2W N17 C16 C29 110.426 3.00 +N2W N17 C16 H27 107.445 1.50 +N2W C29 C16 H27 108.528 1.50 +N2W C16 N17 C18 122.391 1.88 +N2W C16 N17 H9 118.966 3.00 +N2W C18 N17 H9 118.643 3.00 +N2W C20 C18 N17 115.331 1.50 +N2W C20 C18 O19 121.781 1.50 +N2W N17 C18 O19 122.888 2.69 +N2W C21 C20 C18 113.495 2.86 +N2W C21 C20 H10 109.355 1.50 +N2W C21 C20 H11 109.355 1.50 +N2W C18 C20 H10 109.119 1.50 +N2W C18 C20 H11 109.119 1.50 +N2W H10 C20 H11 107.827 1.56 +N2W C22 C21 C20 113.492 1.79 +N2W C22 C21 H12 108.555 1.50 +N2W C22 C21 H13 108.555 1.50 +N2W C20 C21 H12 108.907 1.50 +N2W C20 C21 H13 108.907 1.50 +N2W H12 C21 H13 107.655 1.50 +N2W C34 C29 C16 110.009 1.71 +N2W C34 C29 C30 101.371 1.50 +N2W C34 C29 H28 108.198 1.50 +N2W C16 C29 C30 119.907 1.50 +N2W C16 C29 H28 108.271 1.50 +N2W C30 C29 H28 108.191 1.50 +N2W C29 C30 O31 103.694 1.50 +N2W C29 C30 H14 110.996 1.50 +N2W C29 C30 H15 110.996 1.50 +N2W O31 C30 H14 110.264 2.73 +N2W O31 C30 H15 110.264 2.73 +N2W H14 C30 H15 109.005 1.50 +N2W C32 O31 C30 110.351 1.50 +N2W O33 C32 C34 129.724 1.50 +N2W O33 C32 O31 121.340 1.50 +N2W C34 C32 O31 108.936 1.50 +N2W C06 C34 C32 119.831 3.00 +N2W C06 C34 C29 112.431 1.50 +N2W C06 C34 H29 106.442 1.83 +N2W C32 C34 C29 102.602 1.50 +N2W C32 C34 H29 107.290 3.00 +N2W C29 C34 H29 107.112 1.50 +N2W C05 C35 C36 120.220 1.50 +N2W C05 C35 H16 119.927 1.50 +N2W C36 C35 H16 119.852 1.50 +N2W C35 C36 C39 120.450 1.50 +N2W C35 C36 O37 124.782 1.50 +N2W C39 C36 O37 114.768 1.50 +N2W C36 O37 C38 117.201 1.50 +N2W O37 C38 H17 109.437 1.50 +N2W O37 C38 H18 109.437 1.50 +N2W O37 C38 H19 109.437 1.50 +N2W H17 C38 H18 109.501 1.55 +N2W H17 C38 H19 109.501 1.55 +N2W H18 C38 H19 109.501 1.55 +N2W C03 C39 C36 119.125 1.50 +N2W C03 C39 O40 120.438 3.00 +N2W C36 C39 O40 120.438 3.00 +N2W C39 O40 H20 110.010 3.00 +N2W N28 C22 C23 111.845 3.00 +N2W N28 C22 C21 111.223 3.00 +N2W N28 C22 H21 107.384 3.00 +N2W C23 C22 C21 109.948 1.50 +N2W C23 C22 H21 108.190 1.50 +N2W C21 C22 H21 107.855 2.00 +N2W C22 C23 N24 111.845 3.00 +N2W C22 C23 H22 108.933 1.50 +N2W C22 C23 H23 108.933 1.50 +N2W N24 C23 H22 109.260 1.50 +N2W N24 C23 H23 109.260 1.50 +N2W H22 C23 H23 108.003 1.50 +N2W C23 N24 H25 110.896 3.00 +N2W C23 N24 HN1 110.896 3.00 +N2W H25 N24 HN1 108.079 3.00 +N2W C22 N28 H24 110.021 3.00 +N2W C22 N28 HN2 110.021 3.00 +N2W H24 N28 HN2 108.140 3.00 +N2W N24 PT N28 90.0 5.0 +N2W N24 PT CL 90.0 5.0 +N2W N28 PT CL 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +N2W sp2_sp3_1 H1 C01 O02 C03 -60.000 20.0 3 +N2W sp2_sp3_2 O10 C11 O12 C13 60.000 20.0 3 +N2W sp2_sp2_1 C09 C13 O12 C11 0.000 5.0 1 +N2W const_0 C09 C13 C14 C15 0.000 0.0 1 +N2W const_1 C13 C14 C15 C07 0.000 0.0 1 +N2W sp2_sp3_3 C07 C15 C16 N17 120.000 20.0 6 +N2W sp2_sp3_4 C18 N17 C16 C15 0.000 20.0 6 +N2W sp3_sp3_1 N17 C16 C29 C34 180.000 10.0 3 +N2W sp2_sp2_2 C20 C18 N17 C16 180.000 5.0 2 +N2W sp2_sp3_5 N17 C18 C20 C21 120.000 20.0 6 +N2W sp3_sp3_2 C18 C20 C21 C22 180.000 10.0 3 +N2W sp2_sp2_3 C04 C03 O02 C01 180.000 5.0 2 +N2W sp3_sp3_3 C20 C21 C22 N28 180.000 10.0 3 +N2W sp3_sp3_4 C34 C29 C30 O31 180.000 10.0 3 +N2W sp3_sp3_5 C16 C29 C34 C06 60.000 10.0 3 +N2W sp2_sp3_6 C29 C30 O31 C32 -60.000 20.0 3 +N2W sp2_sp2_4 O33 C32 O31 C30 180.000 5.0 1 +N2W sp2_sp3_7 O33 C32 C34 C06 -60.000 20.0 6 +N2W const_2 C05 C35 C36 O37 180.000 0.0 1 +N2W sp2_sp2_5 C35 C36 O37 C38 180.000 5.0 2 +N2W const_3 O37 C36 C39 O40 0.000 0.0 1 +N2W sp2_sp3_8 H17 C38 O37 C36 -60.000 20.0 3 +N2W const_4 O02 C03 C04 C05 180.000 0.0 1 +N2W const_5 O02 C03 C39 O40 0.000 0.0 1 +N2W sp2_sp2_6 C03 C39 O40 H20 180.000 5.0 2 +N2W sp3_sp3_6 N28 C22 C23 N24 180.000 10.0 3 +N2W sp3_sp3_7 C23 C22 N28 H24 180.000 10.0 3 +N2W sp3_sp3_8 C22 C23 N24 H25 180.000 10.0 3 +N2W const_6 C03 C04 C05 C06 180.000 0.0 1 +N2W const_7 C06 C05 C35 C36 180.000 0.0 1 +N2W sp2_sp3_9 C04 C05 C06 C07 150.000 20.0 6 +N2W sp3_sp3_9 C07 C06 C34 C32 -60.000 10.0 3 +N2W sp2_sp3_10 C08 C07 C06 C05 -60.000 20.0 6 +N2W const_8 C08 C07 C15 C14 0.000 0.0 1 +N2W const_9 C06 C07 C08 C09 180.000 0.0 1 +N2W const_10 C07 C08 C09 O10 180.000 0.0 1 +N2W const_11 O10 C09 C13 O12 0.000 0.0 1 +N2W sp2_sp2_7 C08 C09 O10 C11 180.000 5.0 1 +N2W sp2_sp3_11 O12 C11 O10 C09 -60.000 20.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +N2W chir_1 C06 C07 C05 C34 negative +N2W chir_2 C16 N17 C15 C29 positive +N2W chir_3 C29 C30 C16 C34 positive +N2W chir_4 C34 C32 C29 C06 positive +N2W chir_5 C22 N28 C23 C21 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +N2W plan-1 C06 0.020 +N2W plan-1 C07 0.020 +N2W plan-1 C08 0.020 +N2W plan-1 C09 0.020 +N2W plan-1 C13 0.020 +N2W plan-1 C14 0.020 +N2W plan-1 C15 0.020 +N2W plan-1 C16 0.020 +N2W plan-1 H5 0.020 +N2W plan-1 H8 0.020 +N2W plan-1 O10 0.020 +N2W plan-1 O12 0.020 +N2W plan-2 C03 0.020 +N2W plan-2 C04 0.020 +N2W plan-2 C05 0.020 +N2W plan-2 C06 0.020 +N2W plan-2 C35 0.020 +N2W plan-2 C36 0.020 +N2W plan-2 C39 0.020 +N2W plan-2 H16 0.020 +N2W plan-2 H4 0.020 +N2W plan-2 O02 0.020 +N2W plan-2 O37 0.020 +N2W plan-2 O40 0.020 +N2W plan-3 C16 0.020 +N2W plan-3 C18 0.020 +N2W plan-3 H9 0.020 +N2W plan-3 N17 0.020 +N2W plan-4 C18 0.020 +N2W plan-4 C20 0.020 +N2W plan-4 N17 0.020 +N2W plan-4 O19 0.020 +N2W plan-5 C32 0.020 +N2W plan-5 C34 0.020 +N2W plan-5 O31 0.020 +N2W plan-5 O33 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +N2W ring-1 C09 NO +N2W ring-1 O10 NO +N2W ring-1 C11 NO +N2W ring-1 O12 NO +N2W ring-1 C13 NO +N2W ring-2 C07 YES +N2W ring-2 C08 YES +N2W ring-2 C09 YES +N2W ring-2 C13 YES +N2W ring-2 C14 YES +N2W ring-2 C15 YES +N2W ring-3 C06 NO +N2W ring-3 C07 NO +N2W ring-3 C15 NO +N2W ring-3 C16 NO +N2W ring-3 C29 NO +N2W ring-3 C34 NO +N2W ring-4 C29 NO +N2W ring-4 C30 NO +N2W ring-4 O31 NO +N2W ring-4 C32 NO +N2W ring-4 C34 NO +N2W ring-5 C03 YES +N2W ring-5 C04 YES +N2W ring-5 C05 YES +N2W ring-5 C35 YES +N2W ring-5 C36 YES +N2W ring-5 C39 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +N2W acedrg 311 'dictionary generator' +N2W 'acedrg_database' 12 'data source' +N2W rdkit 2019.09.1 'Chemoinformatics tool' +N2W servalcat 0.4.93 'optimization tool' +N2W metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/N7H.cif b/n/N7H.cif index 40e62e6cc5..3393229744 100644 --- a/n/N7H.cif +++ b/n/N7H.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level N7H N7H "DELTA-MESO NITROHEME" NON-POLYMER 74 45 . data_comp_N7H - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -N7H FE FE FE FE 2.00 111.047 -20.608 52.867 -N7H N1 N1 N NH0 0 108.582 -16.736 54.643 -N7H O1 O1 O O 0 108.844 -16.655 55.833 -N7H O2 O2 O O 0 107.838 -15.975 54.041 -N7H NA NA N NRD5 -1 111.514 -18.753 53.850 -N7H NB NB N NRD5 0 109.024 -19.929 52.570 -N7H NC NC N NRD5 -1 110.570 -22.566 52.194 -N7H ND ND N NRD5 0 113.016 -21.325 53.154 -N7H C1A C1A C CR5 0 112.759 -18.325 53.520 -N7H O1A O1A O O 0 114.300 -18.698 50.215 -N7H C1B C1B C CR5 0 108.433 -19.017 53.440 -N7H C1C C1C C CR5 0 109.410 -22.892 51.585 -N7H C1D C1D C CR5 0 113.487 -22.598 53.124 -N7H O1D O1D O O 0 118.989 -21.294 56.151 -N7H C2A C2A C CR5 0 112.677 -17.059 52.968 -N7H O2A O2A O OC -1 116.165 -17.633 50.720 -N7H C2B C2B C CR5 0 107.140 -19.459 53.726 -N7H C2C C2C C CR5 0 109.424 -24.239 51.231 -N7H C2D C2D C CR5 0 114.819 -22.587 53.465 -N7H O2D O2D O OC -1 118.370 -19.191 56.404 -N7H C3A C3A C CR5 0 111.367 -16.669 53.010 -N7H C3B C3B C CR5 0 106.914 -20.665 53.024 -N7H C3C C3C C CR5 0 110.679 -24.773 51.634 -N7H C3D C3D C CR5 0 115.169 -21.289 53.719 -N7H C4A C4A C CR5 0 110.639 -17.710 53.557 -N7H C4B C4B C CR5 0 108.058 -20.878 52.258 -N7H C4C C4C C CR5 0 111.369 -23.703 52.202 -N7H C4D C4D C CR5 0 114.040 -20.518 53.521 -N7H CAA CAA C CH2 0 113.833 -16.249 52.436 -N7H CAB CAB C C1 0 105.631 -21.418 53.073 -N7H CAC CAC C C1 0 111.248 -26.137 51.450 -N7H CAD CAD C CH2 0 116.527 -20.794 54.148 -N7H CBA CBA C CH2 0 114.116 -16.439 50.948 -N7H CBB CBB C C2 0 105.049 -22.249 52.238 -N7H CBC CBC C C2 0 110.705 -27.328 51.319 -N7H CBD CBD C CH2 0 116.723 -20.744 55.661 -N7H CGA CGA C C 0 114.923 -17.687 50.600 -N7H CGD CGD C C 0 118.137 -20.382 56.107 -N7H CHA CHA C C1 0 113.900 -19.128 53.651 -N7H CHB CHB C C 0 109.214 -17.835 53.876 -N7H CHC CHC C C1 0 108.349 -21.988 51.445 -N7H CHD CHD C C1 0 112.675 -23.688 52.758 -N7H CMA CMA C CH3 0 110.822 -15.352 52.529 -N7H CMB CMB C CH3 0 106.118 -18.841 54.639 -N7H CMC CMC C CH3 0 108.311 -24.987 50.549 -N7H CMD CMD C CH3 0 115.747 -23.770 53.568 -N7H HAA HAA H H 0 114.646 -16.474 52.938 -N7H HAAA HAAA H H 0 113.671 -15.295 52.604 -N7H HAB HAB H H 0 105.085 -21.243 53.823 -N7H HAC HAC H H 0 112.189 -26.190 51.506 -N7H HAD HAD H H 0 116.675 -19.894 53.785 -N7H HADA HADA H H 0 117.227 -21.362 53.759 -N7H HBA HBA H H 0 114.605 -15.650 50.618 -N7H HBAA HBAA H H 0 113.258 -16.477 50.466 -N7H HBB HBB H H 0 104.214 -22.626 52.461 -N7H HBBA HBBA H H 0 105.462 -22.473 51.422 -N7H HBC HBC H H 0 111.257 -28.086 51.226 -N7H HBCA HBCA H H 0 109.768 -27.425 51.307 -N7H HBD HBD H H 0 116.492 -21.624 56.039 -N7H HBDA HBDA H H 0 116.097 -20.085 56.040 -N7H HHA HHA H H 0 114.710 -18.651 53.762 -N7H HHC HHC H H 0 107.628 -22.274 50.905 -N7H HHD HHD H H 0 113.082 -24.539 52.831 -N7H HMA HMA H H 0 109.857 -15.402 52.458 -N7H HMAA HMAA H H 0 111.189 -15.142 51.655 -N7H HMAB HMAB H H 0 111.064 -14.651 53.156 -N7H HMB HMB H H 0 105.297 -18.677 54.146 -N7H HMBA HMBA H H 0 106.446 -18.005 54.996 -N7H HMBB HMBB H H 0 105.932 -19.448 55.374 -N7H HMC HMC H H 0 108.676 -25.725 50.036 -N7H HMCA HMCA H H 0 107.835 -24.396 49.945 -N7H HMCB HMCB H H 0 107.695 -25.332 51.215 -N7H HMD HMD H H 0 116.583 -23.574 53.113 -N7H HMDA HMDA H H 0 115.346 -24.551 53.156 -N7H HMDB HMDB H H 0 115.929 -23.960 54.502 +N7H FE FE FE FE 2.00 110.878 -20.948 52.868 +N7H N1 N1 N N30 2 108.255 -16.872 53.372 +N7H O1 O1 O O 0 107.882 -16.526 54.509 +N7H O2 O2 O O 0 108.095 -16.199 52.335 +N7H NA NA N NRD5 -1 111.307 -18.896 53.227 +N7H NB NB N NRD5 1 108.809 -20.449 52.872 +N7H NC NC N NRD5 -1 110.497 -23.021 52.435 +N7H ND ND N NRD5 1 112.967 -21.483 52.788 +N7H C1A C1A C CR5 0 112.593 -18.459 53.415 +N7H O1A O1A O O 0 115.287 -17.090 51.134 +N7H C1B C1B C CR5 0 108.178 -19.244 53.027 +N7H C1C C1C C CR5 0 109.264 -23.550 52.310 +N7H C1D C1D C CR5 0 113.544 -22.689 52.532 +N7H O1D O1D O O 0 119.339 -21.252 54.736 +N7H C2A C2A C CR5 0 112.577 -17.112 53.730 +N7H O2A O2A O OC -1 116.685 -16.326 52.661 +N7H C2B C2B C CR5 0 106.782 -19.467 52.936 +N7H C2C C2C C CR5 0 109.356 -24.903 51.976 +N7H C2D C2D C CR5 0 114.912 -22.557 52.591 +N7H O2D O2D O OC -1 118.862 -19.098 54.710 +N7H C3A C3A C CR5 0 111.272 -16.709 53.721 +N7H C3B C3B C CR5 0 106.557 -20.843 52.680 +N7H C3C C3C C CR5 0 110.733 -25.230 51.875 +N7H C3D C3D C CR5 0 115.183 -21.254 52.890 +N7H C4A C4A C CR5 0 110.466 -17.826 53.405 +N7H C4B C4B C CR5 0 107.826 -21.421 52.684 +N7H C4C C4C C CR5 0 111.402 -24.049 52.192 +N7H C4D C4D C CR5 0 113.967 -20.603 53.013 +N7H CAA CAA C CH2 0 113.780 -16.243 54.014 +N7H CAB CAB C C1 0 105.282 -21.617 52.527 +N7H CAC CAC C C1 0 111.407 -26.530 51.583 +N7H CAD CAD C CH2 0 116.550 -20.641 53.066 +N7H CBA CBA C CH2 0 114.419 -15.603 52.783 +N7H CBB CBB C C2 0 104.028 -21.414 52.876 +N7H CBC CBC C C2 0 111.017 -27.786 51.592 +N7H CBD CBD C CH2 0 117.050 -20.632 54.508 +N7H CGA CGA C C 0 115.551 -16.402 52.143 +N7H CGD CGD C C 0 118.531 -20.302 54.663 +N7H CHA CHA C C1 0 113.753 -19.253 53.311 +N7H CHB CHB C C 0 108.978 -17.993 53.262 +N7H CHC CHC C C1 0 108.091 -22.805 52.482 +N7H CHD CHD C C1 0 112.800 -23.845 52.258 +N7H CMA CMA C CH3 0 110.855 -15.291 54.025 +N7H CMB CMB C CH3 0 105.673 -18.452 53.016 +N7H CMC CMC C CH3 0 108.205 -25.837 51.718 +N7H CMD CMD C CH3 0 115.948 -23.633 52.382 +N7H HAA HAA H H 0 114.462 -16.770 54.484 +N7H HAAA HAAA H H 0 113.532 -15.529 54.641 +N7H HAB HAB H H 0 105.358 -22.416 52.028 +N7H HAC HAC H H 0 112.303 -26.459 51.295 +N7H HAD HAD H H 0 116.537 -19.717 52.734 +N7H HADA HADA H H 0 117.204 -21.117 52.510 +N7H HBA HBA H H 0 114.769 -14.718 53.036 +N7H HBAA HBAA H H 0 113.720 -15.456 52.104 +N7H HBB HBB H H 0 103.367 -22.038 52.626 +N7H HBBA HBBA H H 0 103.794 -20.668 53.401 +N7H HBC HBC H H 0 111.616 -28.464 51.325 +N7H HBCA HBCA H H 0 110.155 -28.016 51.895 +N7H HBD HBD H H 0 116.882 -21.517 54.907 +N7H HBDA HBDA H H 0 116.526 -19.973 55.020 +N7H HHA HHA H H 0 114.557 -18.789 53.487 +N7H HHC HHC H H 0 107.319 -23.347 52.531 +N7H HHD HHD H H 0 113.314 -24.622 52.105 +N7H HMA HMA H H 0 110.005 -15.095 53.612 +N7H HMAA HMAA H H 0 111.510 -14.666 53.677 +N7H HMAB HMAB H H 0 110.779 -15.174 54.986 +N7H HMB HMB H H 0 104.902 -18.761 52.518 +N7H HMBA HMBA H H 0 105.960 -17.613 52.632 +N7H HMBB HMBB H H 0 105.423 -18.314 53.945 +N7H HMC HMC H H 0 108.476 -26.527 51.092 +N7H HMCA HMCA H H 0 107.459 -25.348 51.335 +N7H HMCB HMCB H H 0 107.926 -26.250 52.551 +N7H HMD HMD H H 0 116.658 -23.302 51.809 +N7H HMDA HMDA H H 0 115.550 -24.410 51.961 +N7H HMDB HMDB H H 0 116.323 -23.892 53.240 loop_ _chem_comp_acedrg.comp_id @@ -186,16 +185,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -N7H FE NA SING n 2.04 0.09 2.04 0.09 -N7H FE NB SING n 2.04 0.09 2.04 0.09 -N7H FE NC SING n 2.04 0.09 2.04 0.09 -N7H FE ND SING n 2.04 0.09 2.04 0.09 -N7H N1 O1 DOUBLE n 1.222 0.0100 1.222 0.0100 -N7H N1 O2 DOUBLE n 1.222 0.0100 1.222 0.0100 -N7H N1 CHB SINGLE n 1.480 0.0104 1.480 0.0104 +N7H FE NA SINGLE n 2.04 0.09 2.04 0.09 +N7H FE NB SINGLE n 2.04 0.09 2.04 0.09 +N7H FE NC SINGLE n 2.04 0.09 2.04 0.09 +N7H FE ND SINGLE n 2.04 0.09 2.04 0.09 +N7H N1 O1 DOUBLE n 1.240 0.0200 1.240 0.0200 +N7H N1 O2 DOUBLE n 1.240 0.0200 1.240 0.0200 +N7H N1 CHB SINGLE n 1.338 0.0142 1.338 0.0142 N7H NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 -N7H NA C4A SINGLE y 1.391 0.0124 1.391 0.0124 -N7H NB C1B SINGLE y 1.391 0.0124 1.391 0.0124 +N7H NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 +N7H NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 N7H NB C4B DOUBLE y 1.388 0.0142 1.388 0.0142 N7H NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 N7H NC C4C SINGLE y 1.388 0.0142 1.388 0.0142 @@ -204,7 +203,7 @@ N7H ND C4D SINGLE y 1.350 0.0200 1.350 0.0200 N7H C1A C2A DOUBLE y 1.374 0.0147 1.374 0.0147 N7H C1A CHA SINGLE n 1.393 0.0200 1.393 0.0200 N7H O1A CGA DOUBLE n 1.249 0.0161 1.249 0.0161 -N7H C1B C2B SINGLE y 1.380 0.0158 1.380 0.0158 +N7H C1B C2B SINGLE y 1.378 0.0180 1.378 0.0180 N7H C1B CHB DOUBLE n 1.451 0.0200 1.451 0.0200 N7H C1C C2C SINGLE y 1.379 0.0175 1.379 0.0175 N7H C1C CHC DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -221,7 +220,7 @@ N7H C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 N7H C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 N7H C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 N7H O2D CGD SINGLE n 1.249 0.0161 1.249 0.0161 -N7H C3A C4A DOUBLE y 1.376 0.0173 1.376 0.0173 +N7H C3A C4A DOUBLE y 1.369 0.0200 1.369 0.0200 N7H C3A CMA SINGLE n 1.501 0.0106 1.501 0.0106 N7H C3B C4B SINGLE y 1.388 0.0111 1.388 0.0111 N7H C3B CAB SINGLE n 1.456 0.0200 1.456 0.0200 @@ -276,145 +275,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -N7H O1 N1 O2 124.839 1.50 -N7H O1 N1 CHB 117.572 1.50 -N7H O2 N1 CHB 117.572 1.50 -N7H C1A NA C4A 105.249 3.00 -N7H C1B NB C4B 105.796 3.00 -N7H C1C NC C4C 105.796 3.00 -N7H C1D ND C4D 105.249 3.00 -N7H NA C1A C2A 108.743 1.50 -N7H NA C1A CHA 122.751 3.00 -N7H C2A C1A CHA 128.506 3.00 -N7H NB C1B C2B 109.291 1.50 -N7H NB C1B CHB 119.066 3.00 -N7H C2B C1B CHB 131.643 1.50 -N7H NC C1C C2C 109.291 1.50 -N7H NC C1C CHC 122.477 3.00 -N7H C2C C1C CHC 128.232 3.00 -N7H ND C1D C2D 108.743 1.50 -N7H ND C1D CHD 122.751 3.00 -N7H C2D C1D CHD 128.506 3.00 -N7H C1A C2A C3A 108.632 3.00 -N7H C1A C2A CAA 125.377 3.00 -N7H C3A C2A CAA 125.990 1.50 -N7H C1B C2B C3B 108.186 3.00 -N7H C1B C2B CMB 126.778 1.50 -N7H C3B C2B CMB 125.036 3.00 -N7H C1C C2C C3C 108.186 3.00 -N7H C1C C2C CMC 126.778 1.50 -N7H C3C C2C CMC 125.036 3.00 -N7H C1D C2D C3D 108.632 3.00 -N7H C1D C2D CMD 126.624 1.50 -N7H C3D C2D CMD 124.744 3.00 -N7H C2A C3A C4A 108.632 3.00 -N7H C2A C3A CMA 124.744 3.00 -N7H C4A C3A CMA 126.624 1.50 -N7H C2B C3B C4B 107.432 3.00 -N7H C2B C3B CAB 125.770 3.00 -N7H C4B C3B CAB 126.798 3.00 -N7H C2C C3C C4C 107.432 3.00 -N7H C2C C3C CAC 125.770 3.00 -N7H C4C C3C CAC 126.798 3.00 -N7H C2D C3D C4D 108.632 3.00 -N7H C2D C3D CAD 125.990 1.50 -N7H C4D C3D CAD 125.377 3.00 -N7H NA C4A C3A 108.743 1.50 -N7H NA C4A CHB 119.340 3.00 -N7H C3A C4A CHB 131.917 1.50 -N7H NB C4B C3B 109.294 2.29 -N7H NB C4B CHC 121.757 3.00 -N7H C3B C4B CHC 128.949 3.00 -N7H NC C4C C3C 109.294 2.29 -N7H NC C4C CHD 121.757 3.00 -N7H C3C C4C CHD 128.949 3.00 -N7H ND C4D C3D 108.743 1.50 -N7H ND C4D CHA 122.751 3.00 -N7H C3D C4D CHA 128.506 3.00 -N7H C2A CAA CBA 113.932 3.00 -N7H C2A CAA HAA 109.001 1.50 -N7H C2A CAA HAAA 109.001 1.50 -N7H CBA CAA HAA 108.631 1.50 -N7H CBA CAA HAAA 108.631 1.50 -N7H HAA CAA HAAA 107.419 2.31 -N7H C3B CAB CBB 127.109 3.00 -N7H C3B CAB HAB 116.019 1.61 -N7H CBB CAB HAB 116.872 2.59 -N7H C3C CAC CBC 127.109 3.00 -N7H C3C CAC HAC 116.019 1.61 -N7H CBC CAC HAC 116.872 2.59 -N7H C3D CAD CBD 113.932 3.00 -N7H C3D CAD HAD 109.001 1.50 -N7H C3D CAD HADA 109.001 1.50 -N7H CBD CAD HAD 108.631 1.50 -N7H CBD CAD HADA 108.631 1.50 -N7H HAD CAD HADA 107.419 2.31 -N7H CAA CBA CGA 114.716 3.00 -N7H CAA CBA HBA 108.790 1.50 -N7H CAA CBA HBAA 108.790 1.50 -N7H CGA CBA HBA 108.586 1.50 -N7H CGA CBA HBAA 108.586 1.50 -N7H HBA CBA HBAA 107.505 1.50 -N7H CAB CBB HBB 119.970 1.50 -N7H CAB CBB HBBA 119.970 1.50 -N7H HBB CBB HBBA 120.061 1.50 -N7H CAC CBC HBC 119.970 1.50 -N7H CAC CBC HBCA 119.970 1.50 -N7H HBC CBC HBCA 120.061 1.50 -N7H CAD CBD CGD 114.716 3.00 -N7H CAD CBD HBD 108.790 1.50 -N7H CAD CBD HBDA 108.790 1.50 -N7H CGD CBD HBD 108.586 1.50 -N7H CGD CBD HBDA 108.586 1.50 -N7H HBD CBD HBDA 107.505 1.50 -N7H O1A CGA O2A 124.063 1.82 -N7H O1A CGA CBA 117.968 3.00 -N7H O2A CGA CBA 117.968 3.00 -N7H O1D CGD O2D 124.063 1.82 -N7H O1D CGD CBD 117.968 3.00 -N7H O2D CGD CBD 117.968 3.00 -N7H C1A CHA C4D 124.237 3.00 -N7H C1A CHA HHA 117.882 3.00 -N7H C4D CHA HHA 117.882 3.00 -N7H N1 CHB C1B 121.215 1.73 -N7H N1 CHB C4A 121.215 1.73 -N7H C1B CHB C4A 117.571 3.00 -N7H C1C CHC C4B 124.237 3.00 -N7H C1C CHC HHC 117.882 3.00 -N7H C4B CHC HHC 117.882 3.00 -N7H C1D CHD C4C 124.237 3.00 -N7H C1D CHD HHD 117.882 3.00 -N7H C4C CHD HHD 117.882 3.00 -N7H C3A CMA HMA 109.572 1.50 -N7H C3A CMA HMAA 109.572 1.50 -N7H C3A CMA HMAB 109.572 1.50 -N7H HMA CMA HMAA 109.322 1.87 -N7H HMA CMA HMAB 109.322 1.87 -N7H HMAA CMA HMAB 109.322 1.87 -N7H C2B CMB HMB 109.572 1.50 -N7H C2B CMB HMBA 109.572 1.50 -N7H C2B CMB HMBB 109.572 1.50 -N7H HMB CMB HMBA 109.322 1.87 -N7H HMB CMB HMBB 109.322 1.87 -N7H HMBA CMB HMBB 109.322 1.87 -N7H C2C CMC HMC 109.572 1.50 -N7H C2C CMC HMCA 109.572 1.50 -N7H C2C CMC HMCB 109.572 1.50 -N7H HMC CMC HMCA 109.322 1.87 -N7H HMC CMC HMCB 109.322 1.87 -N7H HMCA CMC HMCB 109.322 1.87 -N7H C2D CMD HMD 109.572 1.50 -N7H C2D CMD HMDA 109.572 1.50 -N7H C2D CMD HMDB 109.572 1.50 -N7H HMD CMD HMDA 109.322 1.87 -N7H HMD CMD HMDB 109.322 1.87 -N7H HMDA CMD HMDB 109.322 1.87 -N7H NC FE NB 90.0 5.0 -N7H NC FE ND 90.0 5.0 -N7H NC FE NA 180.0 5.0 -N7H NB FE ND 180.0 5.0 -N7H NB FE NA 90.0 5.0 -N7H ND FE NA 90.0 5.0 +N7H FE NA C1A 127.3755 5.0 +N7H FE NA C4A 127.3755 5.0 +N7H FE NB C1B 127.1020 5.0 +N7H FE NB C4B 127.1020 5.0 +N7H FE NC C1C 127.1020 5.0 +N7H FE NC C4C 127.1020 5.0 +N7H FE ND C1D 127.3755 5.0 +N7H FE ND C4D 127.3755 5.0 +N7H O1 N1 O2 116.351 3.00 +N7H O1 N1 CHB 109.471 3.00 +N7H O2 N1 CHB 109.471 3.00 +N7H C1A NA C4A 105.249 3.00 +N7H C1B NB C4B 105.796 3.00 +N7H C1C NC C4C 105.796 3.00 +N7H C1D ND C4D 105.249 3.00 +N7H NA C1A C2A 108.743 1.50 +N7H NA C1A CHA 122.751 3.00 +N7H C2A C1A CHA 128.506 3.00 +N7H NB C1B C2B 109.291 1.50 +N7H NB C1B CHB 119.066 3.00 +N7H C2B C1B CHB 131.643 1.50 +N7H NC C1C C2C 109.291 1.50 +N7H NC C1C CHC 122.477 3.00 +N7H C2C C1C CHC 128.232 3.00 +N7H ND C1D C2D 108.743 1.50 +N7H ND C1D CHD 122.751 3.00 +N7H C2D C1D CHD 128.506 3.00 +N7H C1A C2A C3A 108.632 3.00 +N7H C1A C2A CAA 125.377 3.00 +N7H C3A C2A CAA 125.990 1.50 +N7H C1B C2B C3B 108.186 3.00 +N7H C1B C2B CMB 126.778 1.50 +N7H C3B C2B CMB 125.036 3.00 +N7H C1C C2C C3C 108.186 3.00 +N7H C1C C2C CMC 126.778 1.50 +N7H C3C C2C CMC 125.036 3.00 +N7H C1D C2D C3D 108.632 3.00 +N7H C1D C2D CMD 126.624 1.50 +N7H C3D C2D CMD 124.744 3.00 +N7H C2A C3A C4A 108.632 3.00 +N7H C2A C3A CMA 124.744 3.00 +N7H C4A C3A CMA 126.624 1.50 +N7H C2B C3B C4B 107.432 3.00 +N7H C2B C3B CAB 125.770 3.00 +N7H C4B C3B CAB 126.798 3.00 +N7H C2C C3C C4C 107.432 3.00 +N7H C2C C3C CAC 125.770 3.00 +N7H C4C C3C CAC 126.798 3.00 +N7H C2D C3D C4D 108.632 3.00 +N7H C2D C3D CAD 125.990 1.50 +N7H C4D C3D CAD 125.377 3.00 +N7H NA C4A C3A 108.743 1.50 +N7H NA C4A CHB 119.340 3.00 +N7H C3A C4A CHB 131.917 1.50 +N7H NB C4B C3B 109.294 2.29 +N7H NB C4B CHC 121.757 3.00 +N7H C3B C4B CHC 128.949 3.00 +N7H NC C4C C3C 109.294 2.29 +N7H NC C4C CHD 121.757 3.00 +N7H C3C C4C CHD 128.949 3.00 +N7H ND C4D C3D 108.743 1.50 +N7H ND C4D CHA 122.751 3.00 +N7H C3D C4D CHA 128.506 3.00 +N7H C2A CAA CBA 113.932 3.00 +N7H C2A CAA HAA 109.001 1.50 +N7H C2A CAA HAAA 109.001 1.50 +N7H CBA CAA HAA 108.631 1.50 +N7H CBA CAA HAAA 108.631 1.50 +N7H HAA CAA HAAA 107.419 2.31 +N7H C3B CAB CBB 127.109 3.00 +N7H C3B CAB HAB 116.019 1.61 +N7H CBB CAB HAB 116.872 2.59 +N7H C3C CAC CBC 127.109 3.00 +N7H C3C CAC HAC 116.019 1.61 +N7H CBC CAC HAC 116.872 2.59 +N7H C3D CAD CBD 113.932 3.00 +N7H C3D CAD HAD 109.001 1.50 +N7H C3D CAD HADA 109.001 1.50 +N7H CBD CAD HAD 108.631 1.50 +N7H CBD CAD HADA 108.631 1.50 +N7H HAD CAD HADA 107.419 2.31 +N7H CAA CBA CGA 114.716 3.00 +N7H CAA CBA HBA 108.790 1.50 +N7H CAA CBA HBAA 108.790 1.50 +N7H CGA CBA HBA 108.586 1.50 +N7H CGA CBA HBAA 108.586 1.50 +N7H HBA CBA HBAA 107.505 1.50 +N7H CAB CBB HBB 119.970 1.50 +N7H CAB CBB HBBA 119.970 1.50 +N7H HBB CBB HBBA 120.061 1.50 +N7H CAC CBC HBC 119.970 1.50 +N7H CAC CBC HBCA 119.970 1.50 +N7H HBC CBC HBCA 120.061 1.50 +N7H CAD CBD CGD 114.716 3.00 +N7H CAD CBD HBD 108.790 1.50 +N7H CAD CBD HBDA 108.790 1.50 +N7H CGD CBD HBD 108.586 1.50 +N7H CGD CBD HBDA 108.586 1.50 +N7H HBD CBD HBDA 107.505 1.50 +N7H O1A CGA O2A 124.063 1.82 +N7H O1A CGA CBA 117.968 3.00 +N7H O2A CGA CBA 117.968 3.00 +N7H O1D CGD O2D 124.063 1.82 +N7H O1D CGD CBD 117.968 3.00 +N7H O2D CGD CBD 117.968 3.00 +N7H C1A CHA C4D 124.237 3.00 +N7H C1A CHA HHA 117.882 3.00 +N7H C4D CHA HHA 117.882 3.00 +N7H N1 CHB C1B 120.290 3.00 +N7H N1 CHB C4A 120.290 3.00 +N7H C1B CHB C4A 119.419 3.00 +N7H C1C CHC C4B 124.237 3.00 +N7H C1C CHC HHC 117.882 3.00 +N7H C4B CHC HHC 117.882 3.00 +N7H C1D CHD C4C 124.237 3.00 +N7H C1D CHD HHD 117.882 3.00 +N7H C4C CHD HHD 117.882 3.00 +N7H C3A CMA HMA 109.572 1.50 +N7H C3A CMA HMAA 109.572 1.50 +N7H C3A CMA HMAB 109.572 1.50 +N7H HMA CMA HMAA 109.322 1.87 +N7H HMA CMA HMAB 109.322 1.87 +N7H HMAA CMA HMAB 109.322 1.87 +N7H C2B CMB HMB 109.572 1.50 +N7H C2B CMB HMBA 109.572 1.50 +N7H C2B CMB HMBB 109.572 1.50 +N7H HMB CMB HMBA 109.322 1.87 +N7H HMB CMB HMBB 109.322 1.87 +N7H HMBA CMB HMBB 109.322 1.87 +N7H C2C CMC HMC 109.572 1.50 +N7H C2C CMC HMCA 109.572 1.50 +N7H C2C CMC HMCB 109.572 1.50 +N7H HMC CMC HMCA 109.322 1.87 +N7H HMC CMC HMCB 109.322 1.87 +N7H HMCA CMC HMCB 109.322 1.87 +N7H C2D CMD HMD 109.572 1.50 +N7H C2D CMD HMDA 109.572 1.50 +N7H C2D CMD HMDB 109.572 1.50 +N7H HMD CMD HMDA 109.322 1.87 +N7H HMD CMD HMDB 109.322 1.87 +N7H HMDA CMD HMDB 109.322 1.87 +N7H NC FE NB 89.77 6.92 +N7H NC FE ND 89.77 6.92 +N7H NC FE NA 172.48 12.51 +N7H NB FE ND 172.48 12.51 +N7H NB FE NA 89.77 6.92 +N7H ND FE NA 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -426,80 +433,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -N7H sp2_sp2_57 C1B CHB N1 O1 0.000 5.0 6 -N7H sp2_sp2_60 C4A CHB N1 O2 -60.000 5.0 6 -N7H const_31 NC C1C C2C C3C 0.000 0.0 1 -N7H const_34 CHC C1C C2C CMC 0.000 0.0 1 -N7H sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -N7H sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -N7H const_45 ND C1D C2D C3D 0.000 0.0 1 -N7H const_48 CHD C1D C2D CMD 0.000 0.0 1 -N7H sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -N7H sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 -N7H const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -N7H const_10 CAA C2A C3A CMA 0.000 0.0 1 -N7H sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -N7H const_21 C1B C2B C3B C4B 0.000 0.0 1 -N7H const_24 CMB C2B C3B CAB 0.000 0.0 1 -N7H sp2_sp3_7 C1B C2B CMB HMB 150.000 20.0 6 -N7H const_35 C1C C2C C3C C4C 0.000 0.0 1 -N7H const_38 CMC C2C C3C CAC 0.000 0.0 1 -N7H sp2_sp3_13 C1C C2C CMC HMC 150.000 20.0 6 -N7H const_49 C1D C2D C3D C4D 0.000 0.0 1 -N7H const_52 CMD C2D C3D CAD 0.000 0.0 1 -N7H sp2_sp3_19 C1D C2D CMD HMD 150.000 20.0 6 -N7H const_11 C2A C3A C4A NA 0.000 0.0 1 -N7H const_14 CMA C3A C4A CHB 0.000 0.0 1 -N7H sp2_sp3_25 C2A C3A CMA HMA 150.000 20.0 6 -N7H const_25 C2B C3B C4B NB 0.000 0.0 1 -N7H const_28 CAB C3B C4B CHC 0.000 0.0 1 -N7H sp2_sp2_85 C2B C3B CAB CBB 180.000 5.0 2 -N7H sp2_sp2_88 C4B C3B CAB HAB 180.000 5.0 2 -N7H const_39 C2C C3C C4C NC 0.000 0.0 1 -N7H const_42 CAC C3C C4C CHD 0.000 0.0 1 -N7H sp2_sp2_89 C2C C3C CAC CBC 180.000 5.0 2 -N7H sp2_sp2_92 C4C C3C CAC HAC 180.000 5.0 2 -N7H const_53 C2D C3D C4D ND 0.000 0.0 1 -N7H const_56 CAD C3D C4D CHA 0.000 0.0 1 -N7H sp2_sp3_32 C2D C3D CAD CBD -90.000 20.0 6 -N7H sp2_sp2_93 C3A C4A CHB N1 180.000 5.0 2 -N7H sp2_sp2_96 NA C4A CHB C1B 180.000 5.0 2 -N7H sp2_sp2_97 C3B C4B CHC C1C 180.000 5.0 2 -N7H sp2_sp2_100 NB C4B CHC HHC 180.000 5.0 2 -N7H sp2_sp2_101 C3C C4C CHD C1D 180.000 5.0 2 -N7H sp2_sp2_104 NC C4C CHD HHD 180.000 5.0 2 -N7H sp2_sp2_105 C3D C4D CHA C1A 180.000 5.0 2 -N7H sp2_sp2_108 ND C4D CHA HHA 180.000 5.0 2 -N7H sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -N7H sp2_sp2_109 C3B CAB CBB HBB 180.000 5.0 2 -N7H sp2_sp2_112 HAB CAB CBB HBBA 180.000 5.0 2 -N7H sp2_sp2_113 C3C CAC CBC HBC 180.000 5.0 2 -N7H sp2_sp2_116 HAC CAC CBC HBCA 180.000 5.0 2 -N7H sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -N7H sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 -N7H sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -N7H const_61 C3A C4A NA C1A 0.000 0.0 1 -N7H const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -N7H const_63 C3B C4B NB C1B 0.000 0.0 1 -N7H const_15 C2B C1B NB C4B 0.000 0.0 1 -N7H const_29 C2C C1C NC C4C 0.000 0.0 1 -N7H const_65 C3C C4C NC C1C 0.000 0.0 1 -N7H const_43 C2D C1D ND C4D 0.000 0.0 1 -N7H const_67 C3D C4D ND C1D 0.000 0.0 1 -N7H const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -N7H const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -N7H sp2_sp2_69 C2A C1A CHA C4D 180.000 5.0 2 -N7H sp2_sp2_72 NA C1A CHA HHA 180.000 5.0 2 -N7H const_17 NB C1B C2B C3B 0.000 0.0 1 -N7H const_20 CHB C1B C2B CMB 0.000 0.0 1 -N7H sp2_sp2_73 C2B C1B CHB N1 180.000 5.0 2 -N7H sp2_sp2_76 NB C1B CHB C4A 180.000 5.0 2 +N7H sp2_sp3_1 C1B CHB N1 O1 0.000 20.0 6 +N7H const_0 CHC C1C C2C CMC 0.000 0.0 1 +N7H sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +N7H const_1 CHD C1D C2D CMD 0.000 0.0 1 +N7H sp2_sp2_2 ND C1D CHD C4C 0.000 5.0 2 +N7H const_2 CAA C2A C3A CMA 0.000 0.0 1 +N7H sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 +N7H const_3 CMB C2B C3B CAB 0.000 0.0 1 +N7H sp2_sp3_3 C1B C2B CMB HMB 150.000 20.0 6 +N7H const_4 CMC C2C C3C CAC 0.000 0.0 1 +N7H sp2_sp3_4 C1C C2C CMC HMC 150.000 20.0 6 +N7H const_5 CMD C2D C3D CAD 0.000 0.0 1 +N7H sp2_sp3_5 C1D C2D CMD HMD 150.000 20.0 6 +N7H const_6 CMA C3A C4A CHB 0.000 0.0 1 +N7H sp2_sp3_6 C2A C3A CMA HMA 150.000 20.0 6 +N7H const_7 CAB C3B C4B CHC 0.000 0.0 1 +N7H sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +N7H const_8 CAC C3C C4C CHD 0.000 0.0 1 +N7H sp2_sp2_4 C2C C3C CAC CBC 180.000 5.0 2 +N7H const_9 CAD C3D C4D CHA 0.000 0.0 1 +N7H sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +N7H sp2_sp2_5 NA C4A CHB N1 0.000 5.0 2 +N7H sp2_sp2_6 NB C4B CHC C1C 0.000 5.0 2 +N7H sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +N7H sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 2 +N7H sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +N7H sp2_sp2_9 C3B CAB CBB HBB 180.000 5.0 2 +N7H sp2_sp2_10 C3C CAC CBC HBC 180.000 5.0 2 +N7H sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +N7H sp2_sp3_8 O1A CGA CBA CAA 120.000 20.0 6 +N7H sp2_sp3_9 O1D CGD CBD CAD 120.000 20.0 6 +N7H const_10 CHB C4A NA C1A 180.000 0.0 1 +N7H const_11 CHA C1A NA C4A 180.000 0.0 1 +N7H const_12 CHC C4B NB C1B 180.000 0.0 1 +N7H const_13 CHB C1B NB C4B 180.000 0.0 1 +N7H const_14 CHC C1C NC C4C 180.000 0.0 1 +N7H const_15 CHD C4C NC C1C 180.000 0.0 1 +N7H const_16 CHD C1D ND C4D 180.000 0.0 1 +N7H const_17 CHA C4D ND C1D 180.000 0.0 1 +N7H const_18 CHA C1A C2A CAA 0.000 0.0 1 +N7H sp2_sp2_11 NA C1A CHA C4D 0.000 5.0 2 +N7H const_19 CHB C1B C2B CMB 0.000 0.0 1 +N7H sp2_sp2_12 NB C1B CHB N1 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +N7H plan-15 FE 0.060 +N7H plan-15 NA 0.060 +N7H plan-15 C1A 0.060 +N7H plan-15 C4A 0.060 +N7H plan-16 FE 0.060 +N7H plan-16 NB 0.060 +N7H plan-16 C1B 0.060 +N7H plan-16 C4B 0.060 +N7H plan-17 FE 0.060 +N7H plan-17 NC 0.060 +N7H plan-17 C1C 0.060 +N7H plan-17 C4C 0.060 +N7H plan-18 FE 0.060 +N7H plan-18 ND 0.060 +N7H plan-18 C1D 0.060 +N7H plan-18 C4D 0.060 N7H plan-1 C1C 0.020 N7H plan-1 C2C 0.020 N7H plan-1 C3C 0.020 @@ -536,50 +534,46 @@ N7H plan-4 CHB 0.020 N7H plan-4 CHC 0.020 N7H plan-4 CMB 0.020 N7H plan-4 NB 0.020 -N7H plan-5 CHB 0.020 -N7H plan-5 N1 0.020 -N7H plan-5 O1 0.020 -N7H plan-5 O2 0.020 -N7H plan-6 C3B 0.020 -N7H plan-6 CAB 0.020 -N7H plan-6 CBB 0.020 -N7H plan-6 HAB 0.020 -N7H plan-7 C3C 0.020 -N7H plan-7 CAC 0.020 -N7H plan-7 CBC 0.020 -N7H plan-7 HAC 0.020 -N7H plan-8 CAB 0.020 -N7H plan-8 CBB 0.020 -N7H plan-8 HBB 0.020 -N7H plan-8 HBBA 0.020 -N7H plan-9 CAC 0.020 -N7H plan-9 CBC 0.020 -N7H plan-9 HBC 0.020 -N7H plan-9 HBCA 0.020 -N7H plan-10 CBA 0.020 -N7H plan-10 CGA 0.020 -N7H plan-10 O1A 0.020 -N7H plan-10 O2A 0.020 -N7H plan-11 CBD 0.020 -N7H plan-11 CGD 0.020 -N7H plan-11 O1D 0.020 -N7H plan-11 O2D 0.020 -N7H plan-12 C1A 0.020 -N7H plan-12 C4D 0.020 -N7H plan-12 CHA 0.020 -N7H plan-12 HHA 0.020 -N7H plan-13 C1B 0.020 -N7H plan-13 C4A 0.020 -N7H plan-13 CHB 0.020 -N7H plan-13 N1 0.020 -N7H plan-14 C1C 0.020 -N7H plan-14 C4B 0.020 -N7H plan-14 CHC 0.020 -N7H plan-14 HHC 0.020 -N7H plan-15 C1D 0.020 -N7H plan-15 C4C 0.020 -N7H plan-15 CHD 0.020 -N7H plan-15 HHD 0.020 +N7H plan-5 C3B 0.020 +N7H plan-5 CAB 0.020 +N7H plan-5 CBB 0.020 +N7H plan-5 HAB 0.020 +N7H plan-6 C3C 0.020 +N7H plan-6 CAC 0.020 +N7H plan-6 CBC 0.020 +N7H plan-6 HAC 0.020 +N7H plan-7 CAB 0.020 +N7H plan-7 CBB 0.020 +N7H plan-7 HBB 0.020 +N7H plan-7 HBBA 0.020 +N7H plan-8 CAC 0.020 +N7H plan-8 CBC 0.020 +N7H plan-8 HBC 0.020 +N7H plan-8 HBCA 0.020 +N7H plan-9 CBA 0.020 +N7H plan-9 CGA 0.020 +N7H plan-9 O1A 0.020 +N7H plan-9 O2A 0.020 +N7H plan-10 CBD 0.020 +N7H plan-10 CGD 0.020 +N7H plan-10 O1D 0.020 +N7H plan-10 O2D 0.020 +N7H plan-11 C1A 0.020 +N7H plan-11 C4D 0.020 +N7H plan-11 CHA 0.020 +N7H plan-11 HHA 0.020 +N7H plan-12 C1B 0.020 +N7H plan-12 C4A 0.020 +N7H plan-12 CHB 0.020 +N7H plan-12 N1 0.020 +N7H plan-13 C1C 0.020 +N7H plan-13 C4B 0.020 +N7H plan-13 CHC 0.020 +N7H plan-13 HHC 0.020 +N7H plan-14 C1D 0.020 +N7H plan-14 C4C 0.020 +N7H plan-14 CHD 0.020 +N7H plan-14 HHD 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -612,14 +606,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -N7H acedrg 290 "dictionary generator" -N7H acedrg_database 12 "data source" -N7H rdkit 2019.09.1 "Chemoinformatics tool" -N7H servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -N7H servalcat 0.4.62 'optimization tool' +N7H acedrg 311 'dictionary generator' +N7H 'acedrg_database' 12 'data source' +N7H rdkit 2019.09.1 'Chemoinformatics tool' +N7H servalcat 0.4.93 'optimization tool' +N7H metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NCO.cif b/n/NCO.cif index f9d9ac9e4f..d33fb4288b 100644 --- a/n/NCO.cif +++ b/n/NCO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NCO NCO "COBALT HEXAMMINE(III)" NON-POLYMER 24 6 . data_comp_NCO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NCO CO CO CO CO 0.00 12.852 0.090 16.304 -NCO N1 N1 N N33 0 13.111 -1.192 14.848 -NCO N2 N2 N N33 0 12.727 1.436 17.721 -NCO N3 N3 N N33 0 12.816 1.572 15.027 -NCO N4 N4 N N33 0 14.803 0.137 16.448 -NCO N5 N5 N N33 0 12.759 -1.302 17.677 -NCO N6 N6 N N33 0 10.915 -0.106 16.098 -NCO HN11 HN11 H H 0 12.343 -1.349 14.411 -NCO HN12 HN12 H H 0 13.424 -1.979 15.147 -NCO HN13 HN13 H H 0 13.705 -0.877 14.253 -NCO HN21 HN21 H H 0 11.897 1.761 17.818 -NCO HN22 HN22 H H 0 13.268 2.129 17.539 -NCO HN23 HN23 H H 0 12.981 1.091 18.510 -NCO HN31 HN31 H H 0 12.121 2.113 15.202 -NCO HN32 HN32 H H 0 12.727 1.277 14.184 -NCO HN33 HN33 H H 0 13.562 2.068 15.070 -NCO HN41 HN41 H H 0 15.068 0.618 17.159 -NCO HN42 HN42 H H 0 15.180 0.496 15.717 -NCO HN43 HN43 H H 0 15.133 -0.693 16.541 -NCO HN51 HN51 H H 0 12.095 -1.117 18.252 -NCO HN52 HN52 H H 0 13.522 -1.349 18.147 -NCO HN53 HN53 H H 0 12.597 -2.113 17.329 -NCO HN61 HN61 H H 0 10.453 0.289 16.757 -NCO HN62 HN62 H H 0 10.693 -0.976 16.096 -NCO HN63 HN63 H H 0 10.641 0.247 15.319 +NCO CO CO CO CO 0.00 12.754 0.103 16.350 +NCO N1 N1 N N33 1 13.447 -1.140 15.005 +NCO N2 N2 N N33 1 12.200 1.400 17.709 +NCO N3 N3 N N33 1 12.927 1.621 15.127 +NCO N4 N4 N N33 1 14.599 0.259 16.982 +NCO N5 N5 N N33 1 12.424 -1.336 17.633 +NCO N6 N6 N N33 1 10.942 -0.197 15.672 +NCO HN11 HN11 H H 0 12.799 -1.414 14.447 +NCO HN12 HN12 H H 0 13.808 -1.868 15.386 +NCO HN13 HN13 H H 0 14.089 -0.753 14.510 +NCO HN21 HN21 H H 0 11.361 1.694 17.588 +NCO HN22 HN22 H H 0 12.741 2.116 17.691 +NCO HN23 HN23 H H 0 12.249 1.041 18.530 +NCO HN31 HN31 H H 0 12.169 2.102 15.130 +NCO HN32 HN32 H H 0 13.076 1.356 14.283 +NCO HN33 HN33 H H 0 13.596 2.169 15.368 +NCO HN41 HN41 H H 0 14.640 0.686 17.771 +NCO HN42 HN42 H H 0 15.114 0.708 16.399 +NCO HN43 HN43 H H 0 14.962 -0.555 17.092 +NCO HN51 HN51 H H 0 11.634 -1.211 18.042 +NCO HN52 HN52 H H 0 13.059 -1.359 18.267 +NCO HN53 HN53 H H 0 12.399 -2.142 17.238 +NCO HN61 HN61 H H 0 10.310 0.189 16.177 +NCO HN62 HN62 H H 0 10.765 -1.077 15.644 +NCO HN63 HN63 H H 0 10.861 0.125 14.837 loop_ _chem_comp_tree.comp_id @@ -118,12 +117,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NCO CO N1 SING n 1.95 0.03 1.95 0.03 -NCO CO N2 SING n 1.95 0.03 1.95 0.03 -NCO CO N3 SING n 1.95 0.03 1.95 0.03 -NCO CO N4 SING n 1.95 0.03 1.95 0.03 -NCO CO N5 SING n 1.95 0.03 1.95 0.03 -NCO CO N6 SING n 1.95 0.03 1.95 0.03 +NCO CO N1 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N2 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N3 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N4 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N5 SINGLE n 1.95 0.03 1.95 0.03 +NCO CO N6 SINGLE n 1.95 0.03 1.95 0.03 NCO N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 NCO N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 NCO N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 @@ -189,13 +188,13 @@ NCO HN62 N6 HN63 107.512 3.00 NCO N2 CO N3 90.11 5.31 NCO N2 CO N4 90.11 5.31 NCO N2 CO N6 90.11 5.31 -NCO N2 CO N1 180.0 8.198 +NCO N2 CO N1 180.0 8.2 NCO N2 CO N5 90.11 5.31 NCO N3 CO N4 90.11 5.31 NCO N3 CO N6 90.11 5.31 NCO N3 CO N1 90.11 5.31 -NCO N3 CO N5 180.0 8.198 -NCO N4 CO N6 180.0 8.198 +NCO N3 CO N5 180.0 8.2 +NCO N4 CO N6 180.0 8.2 NCO N4 CO N1 90.11 5.31 NCO N4 CO N5 90.11 5.31 NCO N6 CO N1 90.11 5.31 @@ -207,14 +206,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NCO acedrg 287 "dictionary generator" -NCO acedrg_database 12 "data source" -NCO rdkit 2019.09.1 "Chemoinformatics tool" -NCO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NCO servalcat 0.4.62 'optimization tool' +NCO acedrg 311 'dictionary generator' +NCO 'acedrg_database' 12 'data source' +NCO rdkit 2019.09.1 'Chemoinformatics tool' +NCO servalcat 0.4.93 'optimization tool' +NCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFC.cif b/n/NFC.cif index c6e285713a..8a54e6ffd6 100644 --- a/n/NFC.cif +++ b/n/NFC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NFC NFC "NI-FE ACTIVE CENTER A-FORM" NON-POLYMER 8 8 . data_comp_NFC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFC NI NI NI NI 0.00 55.761 47.463 83.653 -NFC FE FE FE FE 5.00 55.778 48.996 85.734 -NFC C3 C3 C C -2 56.336 50.699 85.914 -NFC C2 C2 C C -1 54.070 49.557 85.798 -NFC O3 O3 O O 0 56.758 52.042 86.051 -NFC N2 N2 N NSP 0 52.881 49.942 85.847 -NFC O1 O1 O O 0 55.763 48.646 88.931 -NFC C1 C1 C C -2 55.779 48.806 87.525 -NFC O4 O4 O O 0 55.128 47.074 85.510 -NFC O5 O5 O O 0 56.068 46.138 86.160 +NFC NI NI NI NI 0.00 57.204 46.219 85.600 +NFC FE FE FE FE 5.00 55.864 49.079 86.017 +NFC C3 C3 C C -2 56.806 50.876 86.082 +NFC C2 C2 C C -1 53.939 49.615 86.373 +NFC O3 O3 O O 0 57.371 51.956 86.121 +NFC N2 N2 N NSP 0 52.754 49.945 86.593 +NFC O1 O1 O O 0 56.721 47.793 88.876 +NFC C1 C1 C C -2 56.400 48.276 87.803 +NFC O4 O4 O O 0 55.552 47.106 85.912 +NFC O5 O5 O O 0 54.620 46.813 84.805 loop_ _chem_comp_tree.comp_id @@ -74,14 +73,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFC NI O4 SING n 2.0 0.01 2.0 0.01 -NFC FE C3 SING n 1.8 0.03 1.8 0.03 -NFC FE C2 SING n 1.8 0.03 1.8 0.03 -NFC FE C1 SING n 1.8 0.03 1.8 0.03 -NFC FE O4 SING n 2.03 0.09 2.03 0.09 -NFC C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +NFC NI O4 SINGLE n 1.9 0.2 1.9 0.2 +NFC FE C3 SINGLE n 2.03 0.06 2.03 0.06 +NFC FE C2 SINGLE n 2.03 0.06 2.03 0.06 +NFC FE C1 SINGLE n 2.03 0.06 2.03 0.06 +NFC FE O4 SINGLE n 2.000 0.04 2.000 0.04 +NFC C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 NFC C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 -NFC O1 C1 DOUBLE n 1.414 0.0200 1.414 0.0200 +NFC O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 NFC O4 O5 DOUBLE n 1.477 0.0200 1.477 0.0200 loop_ @@ -91,31 +90,23 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +NFC NI O4 FE 109.47 5.0 NFC NI O4 O5 109.47 5.0 NFC FE C3 O3 180.00 5.0 NFC FE C2 N2 180.00 5.0 NFC FE C1 O1 180.00 5.0 NFC FE O4 O5 109.47 5.0 -NFC C2 FE O4 90.0 5.0 -NFC C2 FE C3 90.0 5.0 -NFC C2 FE C1 90.0 5.0 -NFC O4 FE C3 180.0 5.0 -NFC O4 FE C1 90.0 5.0 -NFC C3 FE C1 90.0 5.0 +NFC C3 FE C2 101.54 5.0 +NFC C3 FE C1 101.53 5.0 +NFC C2 FE C1 101.54 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NFC acedrg 289 "dictionary generator" -NFC acedrg_database 12 "data source" -NFC rdkit 2019.09.1 "Chemoinformatics tool" -NFC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NFC servalcat 0.4.62 'optimization tool' +NFC acedrg 311 'dictionary generator' +NFC 'acedrg_database' 12 'data source' +NFC rdkit 2019.09.1 'Chemoinformatics tool' +NFC servalcat 0.4.93 'optimization tool' +NFC metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFE.cif b/n/NFE.cif index 9cc3f5514f..f80057dbb6 100644 --- a/n/NFE.cif +++ b/n/NFE.cif @@ -20,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFE NI NI NI NI 2.00 58.308 46.974 84.445 -NFE FE FE FE FE 7.00 57.765 49.185 85.959 -NFE C1 C1 C C -2 58.608 51.065 86.244 -NFE C2 C2 C C -2 55.881 49.926 86.440 -NFE S3 S3 S S1 -1 57.849 48.076 88.018 -NFE S4 S4 S S -2 56.370 47.353 85.544 -NFE O1 O1 O O 0 59.103 52.168 86.411 -NFE O2 O2 O O 0 54.777 50.360 86.721 -NFE O3 O3 O OH1 0 58.603 48.978 89.071 -NFE HO3 HO3 H H 0 58.029 49.393 89.555 +NFE NI NI NI NI 2.00 58.750 45.804 84.197 +NFE FE FE FE FE 7.00 57.768 49.003 85.939 +NFE C1 C1 C C -2 58.212 50.969 86.184 +NFE C2 C2 C C -2 55.996 49.947 86.481 +NFE S3 S3 S S1 -1 57.236 48.841 88.202 +NFE S4 S4 S S -2 57.259 46.747 85.658 +NFE O1 O1 O O 0 58.478 52.150 86.331 +NFE O2 O2 O O 0 54.957 50.501 86.798 +NFE O3 O3 O OH1 0 58.510 48.378 89.010 +NFE HO3 HO3 H H 0 58.264 47.970 89.723 loop_ _chem_comp_tree.comp_id @@ -71,11 +71,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFE NI S4 SING n 2.260 0.04 2.260 0.04 -NFE FE C1 DOUB n 2.080 0.04 2.080 0.04 -NFE FE C2 DOUB n 2.080 0.04 2.080 0.04 -NFE FE S3 SING n 2.340 0.04 2.340 0.04 -NFE FE S4 SING n 2.340 0.04 2.340 0.04 +NFE NI S4 SINGLE n 2.29 0.2 2.29 0.2 +NFE FE C1 SINGLE n 2.03 0.06 2.03 0.06 +NFE FE C2 SINGLE n 2.080 0.04 2.080 0.04 +NFE FE S3 SINGLE n 2.33 0.1 2.33 0.1 +NFE FE S4 SINGLE n 2.33 0.1 2.33 0.1 NFE C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 NFE C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 NFE S3 O3 SINGLE n 1.578 0.0200 1.578 0.0200 @@ -88,17 +88,22 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +NFE NI S4 FE 109.47 5.0 NFE FE C1 O1 180.00 5.0 NFE FE C2 O2 180.00 5.0 NFE FE S3 O3 109.47 5.0 NFE S3 O3 HO3 109.471 3.00 +NFE C1 FE S3 90.0 5.0 +NFE C1 FE S4 180.0 5.0 +NFE S3 FE S4 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NFE acedrg 300 "dictionary generator" -NFE acedrg_database 12 "data source" -NFE rdkit 2019.09.1 "Chemoinformatics tool" -NFE servalcat 0.4.88 'optimization tool' +NFE acedrg 311 'dictionary generator' +NFE 'acedrg_database' 12 'data source' +NFE rdkit 2019.09.1 'Chemoinformatics tool' +NFE servalcat 0.4.93 'optimization tool' +NFE metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFO.cif b/n/NFO.cif index 881c52c5eb..f296fd4120 100644 --- a/n/NFO.cif +++ b/n/NFO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NFO NFO "NI-FE OXIDIZED ACTIVE CENTER" NON-POLYMER 7 7 . data_comp_NFO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,15 +20,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFO NI NI NI NI 2.00 56.086 47.821 84.161 -NFO FE FE FE FE 7.00 55.559 49.113 85.929 -NFO C3 C3 C C -2 56.432 50.629 86.354 -NFO C2 C2 C C -1 54.017 49.840 86.505 -NFO O3 O3 O O 0 57.120 51.818 86.688 -NFO N2 N2 N NSP 0 52.945 50.344 86.904 -NFO O1 O1 O O 0 56.118 47.966 88.879 -NFO C1 C1 C C -2 55.872 48.470 87.581 -NFO O4 O4 O O -2 54.575 47.404 85.451 +NFO NI NI NI NI 2.00 56.018 46.470 84.034 +NFO FE FE FE FE 7.00 55.565 49.125 85.967 +NFO C3 C3 C C -2 56.072 50.825 86.271 +NFO C2 C2 C C -1 53.872 49.552 86.402 +NFO O3 O3 O O 0 56.416 51.977 86.478 +NFO N2 N2 N NSP 0 52.696 49.848 86.704 +NFO O1 O1 O O 0 56.134 48.439 88.853 +NFO C1 C1 C C -2 55.904 48.716 87.687 +NFO O4 O4 O O -2 54.994 47.207 85.624 loop_ _chem_comp_tree.comp_id @@ -71,14 +70,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFO NI O4 SING n 2.03 0.11 2.03 0.11 -NFO FE C3 SING n 1.8 0.03 1.8 0.03 -NFO FE C2 SING n 1.8 0.03 1.8 0.03 -NFO FE C1 SING n 1.8 0.03 1.8 0.03 -NFO FE O4 SING n 2.03 0.09 2.03 0.09 -NFO C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +NFO NI O4 SINGLE n 2.03 0.11 2.03 0.11 +NFO FE C3 SINGLE n 1.8 0.03 1.8 0.03 +NFO FE C2 SINGLE n 1.8 0.03 1.8 0.03 +NFO FE C1 SINGLE n 1.8 0.03 1.8 0.03 +NFO FE O4 SINGLE n 2.03 0.09 2.03 0.09 +NFO C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 NFO C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 -NFO O1 C1 DOUBLE n 1.414 0.0200 1.414 0.0200 +NFO O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -87,6 +86,7 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +NFO NI O4 FE 109.47 5.0 NFO FE C3 O3 180.00 5.0 NFO FE C2 N2 180.00 5.0 NFO FE C1 O1 180.00 5.0 @@ -102,14 +102,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NFO acedrg 289 "dictionary generator" -NFO acedrg_database 12 "data source" -NFO rdkit 2019.09.1 "Chemoinformatics tool" -NFO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NFO servalcat 0.4.62 'optimization tool' +NFO acedrg 311 'dictionary generator' +NFO 'acedrg_database' 12 'data source' +NFO rdkit 2019.09.1 'Chemoinformatics tool' +NFO servalcat 0.4.93 'optimization tool' +NFO metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFR.cif b/n/NFR.cif index f4b3923278..ad0d9b4661 100644 --- a/n/NFR.cif +++ b/n/NFR.cif @@ -20,14 +20,14 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFR NI NI NI NI 0.00 55.989 47.081 84.871 -NFR FE FE FE FE 5.00 55.662 49.149 86.527 -NFR C3 C3 C C -2 56.143 50.807 86.916 -NFR C2 C2 C C -1 53.995 49.524 86.989 -NFR O3 O3 O O 0 56.475 51.950 87.183 -NFR N2 N2 N NSP 0 52.817 49.790 87.315 -NFR O1 O1 O O 0 56.253 48.319 89.338 -NFR C1 C1 C C -2 56.012 48.657 88.191 +NFR NI NI NI NI 0.00 55.969 47.076 84.860 +NFR FE FE FE FE 5.00 55.601 49.106 86.506 +NFR C3 C3 C C -2 56.026 50.791 86.844 +NFR C2 C2 C C -1 53.912 49.451 86.910 +NFR O3 O3 O O 0 56.318 51.952 87.078 +NFR N2 N2 N NSP 0 52.720 49.694 87.195 +NFR O1 O1 O O 0 56.139 48.397 89.361 +NFR C1 C1 C C -2 55.919 48.686 88.196 loop_ _chem_comp_tree.comp_id @@ -67,9 +67,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFR FE C3 SING n 1.77 0.03 1.77 0.03 -NFR FE C2 SING n 1.77 0.03 1.77 0.03 -NFR FE C1 SING n 1.77 0.03 1.77 0.03 +NFR FE C3 SINGLE n 1.77 0.03 1.77 0.03 +NFR FE C2 SINGLE n 1.77 0.03 1.77 0.03 +NFR FE C1 SINGLE n 1.77 0.03 1.77 0.03 NFR C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 NFR C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 NFR O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 @@ -93,8 +93,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NFR acedrg 300 'dictionary generator' +NFR acedrg 311 'dictionary generator' NFR 'acedrg_database' 12 'data source' NFR rdkit 2019.09.1 'Chemoinformatics tool' -NFR servalcat 0.4.88 'optimization tool' -NFR metalCoord 0.1.47 'metal coordination analysis' +NFR servalcat 0.4.93 'optimization tool' +NFR metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFS.cif b/n/NFS.cif index cb87b23010..09cb7b6002 100644 --- a/n/NFS.cif +++ b/n/NFS.cif @@ -13,22 +13,23 @@ data_comp_NFS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFS NI1 NI NI 0.00 54.940 12.508 47.624 -NFS FE1 FE FE 0.00 53.995 14.002 49.177 -NFS FE2 FE FE 0.00 54.585 10.363 49.989 -NFS FE3 FE FE 0.00 54.594 9.422 47.594 -NFS FE4 FE FE 0.00 52.595 10.592 48.708 -NFS S1 S S -2.00 53.189 12.129 50.284 -NFS S2 S S -2.00 53.775 14.177 46.873 -NFS S3 S S -2.00 53.488 11.184 46.695 -NFS S4 S S -2.00 53.384 8.550 49.306 -NFS S5 S S -2.00 56.140 10.870 48.400 +NFS NI1 NI1 NI NI 0.00 54.940 12.508 47.624 +NFS FE1 FE1 FE FE 0.00 53.995 14.002 49.177 +NFS FE2 FE2 FE FE 0.00 54.585 10.363 49.989 +NFS FE3 FE3 FE FE 0.00 54.594 9.422 47.594 +NFS FE4 FE4 FE FE 0.00 52.596 10.592 48.708 +NFS S1 S1 S S -2.00 53.189 12.129 50.284 +NFS S2 S2 S S -2.00 53.775 14.177 46.873 +NFS S3 S3 S S -2.00 53.488 11.184 46.695 +NFS S4 S4 S S -2.00 53.384 8.550 49.306 +NFS S5 S5 S S -2.00 56.140 10.870 48.400 loop_ _chem_comp_bond.comp_id @@ -59,11 +60,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NFS acedrg 302 'dictionary generator' +NFS acedrg 311 'dictionary generator' NFS 'acedrg_database' 12 'data source' NFS rdkit 2019.09.1 'Chemoinformatics tool' -NFS servalcat 0.4.92 'optimization tool' -NFS metalCoord 0.1.51 'metal coordination analysis' +NFS metalCoord 0.1.63 'metal coordination analysis' +NFS servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -72,16 +73,16 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFS S2 FE1 S1 120.001 5.0 -NFS S4 FE2 S1 109.495 7.609 -NFS S4 FE2 S5 109.495 7.609 -NFS S1 FE2 S5 109.495 7.609 -NFS S3 FE3 S4 109.495 7.609 -NFS S3 FE3 S5 109.495 7.609 -NFS S4 FE3 S5 109.495 7.609 -NFS S3 FE4 S4 109.495 7.609 -NFS S3 FE4 S1 109.495 7.609 -NFS S4 FE4 S1 109.495 7.609 -NFS S2 NI1 S3 90.018 4.168 -NFS S2 NI1 S5 180.0 3.292 -NFS S3 NI1 S5 90.018 4.168 +NFS S2 FE1 S1 120.0 5.0 +NFS S4 FE2 S1 109.5 7.61 +NFS S4 FE2 S5 109.5 7.61 +NFS S1 FE2 S5 109.5 7.61 +NFS S3 FE3 S4 109.5 7.61 +NFS S3 FE3 S5 109.5 7.61 +NFS S4 FE3 S5 109.5 7.61 +NFS S3 FE4 S4 109.5 7.61 +NFS S3 FE4 S1 109.5 7.61 +NFS S4 FE4 S1 109.5 7.61 +NFS S2 NI1 S3 90.02 4.17 +NFS S2 NI1 S5 180.0 3.29 +NFS S3 NI1 S5 90.02 4.17 diff --git a/n/NFU.cif b/n/NFU.cif index 92b89ebbbf..4a161e61e0 100644 --- a/n/NFU.cif +++ b/n/NFU.cif @@ -7,10 +7,9 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -NFU NFU formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni) NON-POLYMER 7 6 . +NFU NFU formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni) NON-POLYMER 6 6 . data_comp_NFU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,15 +20,14 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFU FE FE FE FE 3.00 4.177 2.153 7.456 -NFU NI NI NI NI 0.00 3.756 1.858 9.389 -NFU C1 C1 C C -1 5.033 2.109 5.907 -NFU N1 N1 N NSP 0 5.616 2.091 4.795 -NFU C2 C2 C C -1 3.292 3.592 6.928 -NFU N2 N2 N NSP 0 2.681 4.623 6.574 -NFU C3 C3 C CSP -1 2.898 1.112 6.806 -NFU O3 O3 O O 0 1.775 0.817 7.295 -NFU H3 H3 H H 0 2.835 0.659 5.985 +NFU NI NI NI NI 0.00 4.660 1.814 9.860 +NFU FE FE FE FE 4.00 4.209 1.889 7.251 +NFU C1 C1 C C -1 4.784 1.508 5.621 +NFU N1 N1 N NSP 0 5.190 1.238 4.470 +NFU C2 C2 C C -1 3.847 3.544 6.736 +NFU N2 N2 N NSP 0 3.592 4.712 6.373 +NFU C3 C3 C C -2 2.574 1.389 6.792 +NFU O3 O3 O O 0 1.448 1.044 6.475 loop_ _chem_comp_tree.comp_id @@ -55,9 +53,8 @@ NFU C1 C(N) NFU N1 N(C) NFU C2 C(N) NFU N2 N(C) -NFU C3 C(H)(O) -NFU O3 O(CH) -NFU H3 H(CO) +NFU C3 C(O) +NFU O3 O(C) loop_ _chem_comp_bond.comp_id @@ -69,15 +66,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFU FE NI SING n 2.0 0.01 2.0 0.01 -NFU FE NI SING n 2.0 0.01 2.0 0.01 -NFU C1 FE SING n 1.77 0.03 1.77 0.03 -NFU C2 FE SING n 1.77 0.03 1.77 0.03 -NFU C3 FE SING n 1.77 0.03 1.77 0.03 +NFU C1 FE SINGLE n 1.77 0.03 1.77 0.03 +NFU C2 FE SINGLE n 1.77 0.03 1.77 0.03 +NFU C3 FE SINGLE n 1.77 0.03 1.77 0.03 NFU C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 NFU C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 -NFU C3 O3 DOUBLE n 1.252 0.0167 1.252 0.0167 -NFU C3 H3 SINGLE n 1.044 0.0220 0.936 0.0100 +NFU C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -86,28 +80,20 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NFU FE C1 N1 180.00 5.0 -NFU FE C2 N2 180.00 5.0 -NFU FE C3 O3 180.00 5.0 -NFU FE C3 H3 180.00 5.0 -NFU O3 C3 H3 118.037 3.00 -NFU C1 FE C2 90.0 5.0 -NFU C1 FE C3 90.0 5.0 -NFU C2 FE C3 90.0 5.0 +NFU FE C1 N1 180.00 5.0 +NFU FE C2 N2 180.00 5.0 +NFU FE C3 O3 180.00 5.0 +NFU C1 FE C2 90.0 5.0 +NFU C1 FE C3 90.0 5.0 +NFU C2 FE C3 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NFU acedrg 287 "dictionary generator" -NFU acedrg_database 12 "data source" -NFU rdkit 2019.09.1 "Chemoinformatics tool" -NFU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NFU servalcat 0.4.62 'optimization tool' +NFU acedrg 311 'dictionary generator' +NFU 'acedrg_database' 12 'data source' +NFU rdkit 2019.09.1 'Chemoinformatics tool' +NFU servalcat 0.4.93 'optimization tool' +NFU metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NFV.cif b/n/NFV.cif index 260fe8664e..7a55a44a0e 100644 --- a/n/NFV.cif +++ b/n/NFV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NFV NFV "NI-FE OXIDIZED ACTIVE CENTER" NON-POLYMER 7 7 . data_comp_NFV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,15 +20,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NFV FE FE FE FE 6.00 -30.898 -23.404 -50.493 -NFV NI NI NI NI 2.00 -33.325 -21.767 -50.102 -NFV C1 C1 C C -2 -29.446 -23.350 -51.537 -NFV O1 O1 O O 0 -28.453 -23.294 -52.246 -NFV C2 C2 C C -1 -30.292 -24.904 -49.727 -NFV N2 N2 N NSP 0 -29.870 -25.952 -49.191 -NFV C3 C3 C C -1 -31.750 -24.380 -51.728 -NFV N3 N3 N NSP 0 -32.347 -25.063 -52.588 -NFV O4 O4 O O -2 -32.546 -23.466 -49.308 +NFV FE FE FE FE 6.00 -30.884 -23.537 -50.533 +NFV NI NI NI NI 2.00 -33.037 -21.552 -48.978 +NFV C1 C1 C C -2 -29.388 -23.586 -51.515 +NFV O1 O1 O O 0 -28.369 -23.621 -52.184 +NFV C2 C2 C C -1 -30.384 -25.037 -49.695 +NFV N2 N2 N NSP 0 -30.034 -26.085 -49.110 +NFV C3 C3 C C -1 -31.731 -24.512 -51.773 +NFV N3 N3 N NSP 0 -32.322 -25.192 -52.638 +NFV O4 O4 O O -2 -32.580 -23.481 -49.419 loop_ _chem_comp_tree.comp_id @@ -69,11 +68,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NFV FE C2 SING n 1.79 0.03 1.79 0.03 -NFV FE O4 SING n 2.03 0.09 2.03 0.09 -NFV C1 FE SING n 1.79 0.03 1.79 0.03 -NFV C3 FE SING n 1.79 0.03 1.79 0.03 -NFV O4 NI SING n 2.03 0.11 2.03 0.11 +NFV FE C2 SINGLE n 1.79 0.03 1.79 0.03 +NFV FE O4 SINGLE n 2.03 0.09 2.03 0.09 +NFV C1 FE SINGLE n 1.79 0.03 1.79 0.03 +NFV C3 FE SINGLE n 1.79 0.03 1.79 0.03 +NFV O4 NI SINGLE n 2.03 0.11 2.03 0.11 NFV C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 NFV C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 NFV C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 @@ -86,6 +85,7 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NFV FE C2 N2 180.00 5.0 +NFV FE O4 NI 109.47 5.0 NFV FE C1 O1 180.00 5.0 NFV FE C3 N3 180.00 5.0 NFV C2 FE C3 90.0 5.0 @@ -100,14 +100,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NFV acedrg 288 "dictionary generator" -NFV acedrg_database 12 "data source" -NFV rdkit 2019.09.1 "Chemoinformatics tool" -NFV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NFV servalcat 0.4.62 'optimization tool' +NFV acedrg 311 'dictionary generator' +NFV 'acedrg_database' 12 'data source' +NFV rdkit 2019.09.1 'Chemoinformatics tool' +NFV servalcat 0.4.93 'optimization tool' +NFV metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NMQ.cif b/n/NMQ.cif index dbb51cfc04..d5aa4e6522 100644 --- a/n/NMQ.cif +++ b/n/NMQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NMQ NMQ "N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 36 25 . data_comp_NMQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NMQ BE BE BE BE 4.00 33.739 57.966 22.623 -NMQ F1 F1 F F -1 32.661 56.887 22.908 -NMQ F2 F2 F F -1 33.122 59.102 21.767 -NMQ F3 F3 F F -1 34.234 58.555 23.968 -NMQ PB PB P P 0 34.553 56.631 20.550 -NMQ OB1 OB1 O O 0 33.886 55.292 20.796 -NMQ OB2 OB2 O OP -1 33.722 57.543 19.669 -NMQ OB3 OB3 O OP -1 35.004 57.304 21.832 -NMQ OA3 OA3 O O2 0 35.904 56.312 19.715 -NMQ PA PA P P 0 36.930 57.250 18.920 -NMQ OA1 OA1 O OP -1 37.163 56.678 17.569 -NMQ OA2 OA2 O O 0 36.474 58.658 19.033 -NMQ OE2 OE2 O O2 0 38.246 57.045 19.797 -NMQ NA3 NA3 N NH0 0 41.060 55.873 19.832 -NMQ CA2 CA2 C CH2 0 40.483 56.848 18.898 -NMQ CA1 CA1 C CH2 0 39.441 57.770 19.509 -NMQ C1 C1 C CR6 0 42.073 56.241 20.753 -NMQ C6 C6 C CR16 0 43.412 56.384 20.337 -NMQ C5 C5 C CR16 0 44.413 56.741 21.215 -NMQ C4 C4 C CR16 0 44.125 56.967 22.541 -NMQ C3 C3 C CR16 0 42.834 56.838 22.999 -NMQ C2 C2 C CR6 0 41.807 56.482 22.130 -NMQ N2 N2 N NH0 1 40.477 56.370 22.712 -NMQ O2A O2A O OC -1 40.077 55.263 23.041 -NMQ O2B O2B O O 0 39.823 57.389 22.876 -NMQ CA3 CA3 C CH3 0 40.621 54.481 19.769 -NMQ HA21 HA21 H H 0 40.078 56.380 18.139 -NMQ HA22 HA22 H H 0 41.208 57.399 18.541 -NMQ HA11 HA11 H H 0 39.795 58.163 20.338 -NMQ HA12 HA12 H H 0 39.244 58.505 18.883 -NMQ H6 H6 H H 0 43.624 56.233 19.428 -NMQ H5 H5 H H 0 45.298 56.829 20.902 -NMQ H4 H4 H H 0 44.813 57.211 23.139 -NMQ H3 H3 H H 0 42.639 56.995 23.910 -NMQ HA31 HA31 H H 0 39.739 54.417 19.361 -NMQ HA32 HA32 H H 0 40.580 54.110 20.667 -NMQ HA33 HA33 H H 0 41.255 53.964 19.242 +NMQ BE BE BE BE 4.00 32.425 58.459 22.798 +NMQ F1 F1 F F -1 31.169 58.026 21.999 +NMQ F2 F2 F F -1 32.991 59.777 22.210 +NMQ F3 F3 F F -1 32.032 58.690 24.279 +NMQ PB PB P P 0 33.975 57.038 21.284 +NMQ OB1 OB1 O O 0 33.925 55.569 20.911 +NMQ OB2 OB2 O OP -1 33.235 57.916 20.294 +NMQ OB3 OB3 O OP -1 33.560 57.290 22.721 +NMQ OA3 OA3 O O2 0 35.533 57.471 21.186 +NMQ PA PA P P 0 36.503 57.730 19.939 +NMQ OA1 OA1 O OP -1 35.764 57.409 18.692 +NMQ OA2 OA2 O O 0 37.092 59.089 20.058 +NMQ OE2 OE2 O O2 0 37.595 56.590 20.174 +NMQ NA3 NA3 N NH0 0 40.885 55.948 19.931 +NMQ CA2 CA2 C CH2 0 39.970 57.049 20.285 +NMQ CA1 CA1 C CH2 0 38.696 56.744 21.074 +NMQ C1 C1 C CR6 0 42.307 55.956 20.293 +NMQ C6 C6 C CR16 0 43.273 55.585 19.318 +NMQ C5 C5 C CR16 0 44.628 55.579 19.564 +NMQ C4 C4 C CR16 0 45.109 55.877 20.808 +NMQ C3 C3 C CR16 0 44.242 56.209 21.816 +NMQ C2 C2 C CR6 0 42.862 56.291 21.592 +NMQ N2 N2 N NH0 1 42.050 56.599 22.779 +NMQ O2A O2A O OC -1 42.466 57.414 23.593 +NMQ O2B O2B O O 0 41.083 55.894 23.017 +NMQ CA3 CA3 C CH3 0 40.353 54.807 19.179 +NMQ HA21 HA21 H H 0 39.704 57.493 19.454 +NMQ HA22 HA22 H H 0 40.478 57.709 20.797 +NMQ HA11 HA11 H H 0 38.814 55.916 21.591 +NMQ HA12 HA12 H H 0 38.513 57.478 21.703 +NMQ H6 H6 H H 0 42.982 55.402 18.439 +NMQ H5 H5 H H 0 45.225 55.350 18.872 +NMQ H4 H4 H H 0 46.037 55.854 20.975 +NMQ H3 H3 H H 0 44.586 56.412 22.671 +NMQ HA31 HA31 H H 0 39.384 54.760 19.242 +NMQ HA32 HA32 H H 0 40.732 53.982 19.529 +NMQ HA33 HA33 H H 0 40.597 54.893 18.240 loop_ _chem_comp_tree.comp_id @@ -155,10 +154,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NMQ BE F1 SING n 1.55 0.03 1.55 0.03 -NMQ BE F2 SING n 1.55 0.03 1.55 0.03 -NMQ BE F3 SING n 1.55 0.03 1.55 0.03 -NMQ BE OB3 SING n 1.63 0.03 1.63 0.03 +NMQ BE F1 SINGLE n 1.55 0.03 1.55 0.03 +NMQ BE F2 SINGLE n 1.55 0.03 1.55 0.03 +NMQ BE F3 SINGLE n 1.55 0.03 1.55 0.03 +NMQ BE OB3 SINGLE n 1.63 0.03 1.63 0.03 NMQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 NMQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 NMQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 @@ -257,12 +256,12 @@ NMQ NA3 CA3 HA33 109.649 1.50 NMQ HA31 CA3 HA32 109.349 2.63 NMQ HA31 CA3 HA33 109.349 2.63 NMQ HA32 CA3 HA33 109.349 2.63 -NMQ F1 BE F2 109.471 5.0 -NMQ F1 BE F3 109.471 5.0 -NMQ F1 BE OB3 109.471 5.0 -NMQ F2 BE F3 109.471 5.0 -NMQ F2 BE OB3 109.471 5.0 -NMQ F3 BE OB3 109.471 5.0 +NMQ F1 BE F2 109.47 5.0 +NMQ F1 BE F3 109.47 5.0 +NMQ F1 BE OB3 109.47 5.0 +NMQ F2 BE F3 109.47 5.0 +NMQ F2 BE OB3 109.47 5.0 +NMQ F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -274,29 +273,21 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NMQ sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 -NMQ sp2_sp3_5 CA3 NA3 CA2 CA1 -60.000 20.0 6 -NMQ sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 -NMQ sp2_sp2_24 C2 C1 NA3 CA3 180.000 5.0 2 -NMQ sp2_sp3_7 CA2 NA3 CA3 HA31 0.000 20.0 6 -NMQ sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 -NMQ const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 -NMQ const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 -NMQ const_25 C6 C1 C2 C3 0.000 0.0 1 -NMQ const_28 NA3 C1 C2 N2 0.000 0.0 1 -NMQ const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 -NMQ const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 -NMQ const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -NMQ const_12 H4 C4 C5 H5 0.000 0.0 1 -NMQ const_13 C2 C3 C4 C5 0.000 0.0 1 -NMQ const_16 H3 C3 C4 H4 0.000 0.0 1 -NMQ const_17 C1 C2 C3 C4 0.000 0.0 1 -NMQ const_20 N2 C2 C3 H3 0.000 0.0 1 -NMQ sp2_sp2_29 C1 C2 N2 O2A 180.000 5.0 2 -NMQ sp2_sp2_32 C3 C2 N2 O2B 180.000 5.0 2 -NMQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 -NMQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 -NMQ sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 +NMQ sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +NMQ sp2_sp3_1 CA3 NA3 CA2 CA1 -60.000 20.0 6 +NMQ sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +NMQ sp2_sp3_2 CA2 NA3 CA3 HA31 0.000 20.0 6 +NMQ sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +NMQ const_0 NA3 C1 C6 C5 180.000 0.0 1 +NMQ const_1 NA3 C1 C2 N2 0.000 0.0 1 +NMQ const_2 C4 C5 C6 C1 0.000 0.0 1 +NMQ const_3 C3 C4 C5 C6 0.000 0.0 1 +NMQ const_4 C2 C3 C4 C5 0.000 0.0 1 +NMQ const_5 N2 C2 C3 C4 180.000 0.0 1 +NMQ sp2_sp2_2 C1 C2 N2 O2A 180.000 5.0 2 +NMQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +NMQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +NMQ sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -306,8 +297,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NMQ chir_1 PA OA3 OE2 OA1 both -NMQ chir_2 PB OA3 OB2 OB3 both +NMQ chir_1 PB OA3 OB2 OB3 both +NMQ chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id @@ -352,14 +343,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NMQ acedrg 290 "dictionary generator" -NMQ acedrg_database 12 "data source" -NMQ rdkit 2019.09.1 "Chemoinformatics tool" -NMQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NMQ servalcat 0.4.62 'optimization tool' +NMQ acedrg 311 'dictionary generator' +NMQ 'acedrg_database' 12 'data source' +NMQ rdkit 2019.09.1 'Chemoinformatics tool' +NMQ servalcat 0.4.93 'optimization tool' +NMQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NOB.cif b/n/NOB.cif index e6c208f914..c1ca2ae298 100644 --- a/n/NOB.cif +++ b/n/NOB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NOB NOB (dihydroxyboranyloxy-hydroxy-boranyl)oxylithium NON-POLYMER 10 7 . data_comp_NOB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,17 +20,17 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NOB LI LI LI LI 1.00 31.500 86.869 -60.447 -NOB B1 B1 B B 0 29.452 89.105 -58.779 -NOB B2 B2 B B 0 29.283 86.564 -58.907 -NOB OB1 OB1 O OH1 0 30.438 89.579 -59.585 -NOB OB2 OB2 O O 0 28.901 87.878 -59.041 -NOB OB3 OB3 O OH1 0 29.016 89.840 -57.722 -NOB OB4 OB4 O OH1 0 29.058 85.918 -57.733 -NOB OB5 OB5 O OB -1 29.882 85.922 -59.948 -NOB HOB1 HOB1 H H 0 30.722 90.345 -59.352 -NOB HOB3 HOB3 H H 0 28.399 89.458 -57.281 -NOB HOB4 HOB4 H H 0 29.325 85.112 -57.736 +NOB LI LI LI LI 1.00 29.214 85.543 -61.779 +NOB B1 B1 B B 0 29.732 88.895 -58.458 +NOB B2 B2 B B 0 29.145 86.546 -59.256 +NOB OB1 OB1 O OH1 0 30.719 88.549 -57.590 +NOB OB2 OB2 O O 0 29.082 87.916 -59.162 +NOB OB3 OB3 O OH1 0 29.392 90.200 -58.626 +NOB OB4 OB4 O OH1 0 30.048 85.865 -58.502 +NOB OB5 OB5 O OB -1 28.306 85.884 -60.099 +NOB HOB1 HOB1 H H 0 31.067 89.216 -57.196 +NOB HOB3 HOB3 H H 0 28.765 90.313 -59.188 +NOB HOB4 HOB4 H H 0 30.020 85.024 -58.621 loop_ _chem_comp_tree.comp_id @@ -76,7 +75,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NOB OB5 LI SING n 1.94 0.2 1.94 0.2 +NOB OB5 LI SINGLE n 1.94 0.2 1.94 0.2 NOB B1 OB1 SINGLE n 1.358 0.0125 1.358 0.0125 NOB B1 OB2 SINGLE n 1.369 0.0191 1.369 0.0191 NOB B1 OB3 SINGLE n 1.358 0.0125 1.358 0.0125 @@ -117,10 +116,10 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period NOB sp2_sp2_1 OB2 B1 OB1 HOB1 180.000 5.0 2 -NOB sp2_sp2_3 OB1 B1 OB2 B2 180.000 5.0 2 -NOB sp2_sp2_5 OB1 B1 OB3 HOB3 180.000 5.0 2 -NOB sp2_sp2_7 OB4 B2 OB2 B1 180.000 5.0 2 -NOB sp2_sp2_9 OB2 B2 OB4 HOB4 180.000 5.0 2 +NOB sp2_sp2_2 OB1 B1 OB2 B2 180.000 5.0 2 +NOB sp2_sp2_3 OB1 B1 OB3 HOB3 180.000 5.0 2 +NOB sp2_sp2_4 OB4 B2 OB2 B1 180.000 5.0 2 +NOB sp2_sp2_5 OB2 B2 OB4 HOB4 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id @@ -141,14 +140,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NOB acedrg 290 "dictionary generator" -NOB acedrg_database 12 "data source" -NOB rdkit 2019.09.1 "Chemoinformatics tool" -NOB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NOB servalcat 0.4.62 'optimization tool' +NOB acedrg 311 'dictionary generator' +NOB 'acedrg_database' 12 'data source' +NOB rdkit 2019.09.1 'Chemoinformatics tool' +NOB servalcat 0.4.93 'optimization tool' +NOB metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NOF.cif b/n/NOF.cif index c96927e824..33deeae676 100644 --- a/n/NOF.cif +++ b/n/NOF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NOF NOF . NON-POLYMER 90 45 . data_comp_NOF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,97 +20,97 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NOF IR1 IR1 IR IR 3.00 2.965 -24.858 14.092 -NOF N1 N1 N NRD6 0 3.785 -23.360 12.789 -NOF N3 N3 N NH1 0 12.448 -28.633 6.534 -NOF C4 C4 C CH3 0 0.181 -24.971 15.844 -NOF C5 C5 C CR5 0 2.467 -26.168 15.716 -NOF C6 C6 C CH3 0 1.857 -27.527 15.500 -NOF C7 C7 C CR5 -1 3.845 -25.801 15.811 -NOF C8 C8 C CH3 0 5.025 -26.728 15.692 -NOF C10 C10 C CH3 0 5.176 -23.584 16.178 -NOF C13 C13 C CR16 0 4.311 -25.897 10.223 -NOF C15 C15 C CR16 0 5.236 -25.309 9.422 -NOF C17 C17 C CR16 0 5.677 -22.036 11.188 -NOF C20 C20 C C 0 6.805 -23.544 7.437 -NOF C21 C21 C CH2 0 8.125 -23.075 6.854 -NOF C22 C22 C CH2 0 9.029 -24.221 6.409 -NOF C24 C24 C CH2 0 10.476 -26.264 7.050 -NOF C26 C26 C CH1 0 11.689 -28.529 7.763 -NOF C28 C28 C CH1 0 12.736 -28.947 8.829 -NOF C1 C1 C CR5 0 2.578 -23.867 16.015 -NOF C2 C2 C CH3 0 2.256 -22.424 16.305 -NOF C3 C3 C CR5 0 1.688 -24.975 15.828 -NOF C9 C9 C CR5 0 3.907 -24.374 16.002 -NOF C11 C11 C CR6 0 3.814 -25.271 11.342 -NOF C12 C12 C CR66 0 4.282 -23.960 11.669 -NOF C14 C14 C CR66 0 5.248 -23.336 10.840 -NOF C16 C16 C CR6 0 5.698 -24.040 9.661 -NOF C18 C18 C CR16 0 4.226 -22.150 13.066 -NOF C19 C19 C CR16 0 5.170 -21.451 12.305 -NOF N2 N2 N NH1 0 6.694 -23.488 8.799 -NOF O1 O1 O O 0 5.916 -24.000 6.708 -NOF C23 C23 C CH2 0 9.703 -25.028 7.529 -NOF C25 C25 C CH1 0 11.160 -27.100 8.136 -NOF S1 S1 S S2 0 12.648 -26.284 8.791 -NOF C27 C27 C CH2 0 13.055 -27.751 9.728 -NOF N4 N4 N NH1 0 13.860 -29.366 8.020 -NOF C29 C29 C CR5 0 13.683 -29.140 6.705 -NOF O2 O2 O O 0 14.509 -29.365 5.809 -NOF N5 N5 N N -1 2.856 -25.839 12.191 -NOF C30 C30 C C 0 2.090 -26.962 11.905 -NOF O3 O3 O O 0 2.327 -28.080 12.305 -NOF O4 O4 O O 0 1.064 -26.608 11.098 -NOF C31 C31 C CT 0 0.492 -27.437 9.998 -NOF C32 C32 C CH3 0 1.527 -28.200 9.167 -NOF C33 C33 C CH3 0 -0.512 -28.384 10.651 -NOF C34 C34 C CH3 0 -0.203 -26.369 9.162 -NOF CL46 CL46 CL CL -1 1.282 -23.204 13.598 -NOF H1 H1 H H 0 12.153 -28.418 5.753 -NOF H2 H2 H H 0 -0.151 -24.072 15.985 -NOF H3 H3 H H 0 -0.140 -25.537 16.565 -NOF H4 H4 H H 0 -0.158 -25.306 14.998 -NOF H5 H5 H H 0 1.307 -27.763 16.265 -NOF H6 H6 H H 0 2.550 -28.196 15.396 -NOF H7 H7 H H 0 1.308 -27.516 14.699 -NOF H8 H8 H H 0 5.746 -26.289 15.214 -NOF H9 H9 H H 0 4.774 -27.528 15.204 -NOF H10 H10 H H 0 5.332 -26.977 16.579 -NOF H11 H11 H H 0 5.037 -22.660 15.920 -NOF H12 H12 H H 0 5.879 -23.954 15.620 -NOF H13 H13 H H 0 5.455 -23.618 17.107 -NOF H14 H14 H H 0 4.017 -26.758 10.000 -NOF H15 H15 H H 0 5.545 -25.785 8.656 -NOF H16 H16 H H 0 6.307 -21.583 10.657 -NOF H17 H17 H H 0 8.602 -22.525 7.513 -NOF H18 H18 H H 0 7.937 -22.505 6.077 -NOF H19 H19 H H 0 9.732 -23.855 5.830 -NOF H20 H20 H H 0 8.496 -24.838 5.860 -NOF H21 H21 H H 0 11.161 -25.971 6.413 -NOF H22 H22 H H 0 9.853 -26.844 6.562 -NOF H23 H23 H H 0 10.942 -29.174 7.747 -NOF H24 H24 H H 0 12.403 -29.705 9.366 -NOF H25 H25 H H 0 2.561 -22.202 17.200 -NOF H26 H26 H H 0 1.300 -22.272 16.258 -NOF H27 H27 H H 0 2.702 -21.847 15.669 -NOF H28 H28 H H 0 3.895 -21.733 13.831 -NOF H29 H29 H H 0 5.446 -20.589 12.562 -NOF H30 H30 H H 0 7.281 -22.980 9.205 -NOF H31 H31 H H 0 9.013 -25.313 8.168 -NOF H32 H32 H H 0 10.318 -24.433 8.011 -NOF H33 H33 H H 0 10.512 -27.205 8.891 -NOF H34 H34 H H 0 14.014 -27.750 9.973 -NOF H35 H35 H H 0 12.518 -27.791 10.558 -NOF H36 H36 H H 0 14.584 -29.716 8.333 -NOF H37 H37 H H 0 1.084 -28.677 8.442 -NOF H38 H38 H H 0 1.995 -28.842 9.729 -NOF H39 H39 H H 0 2.173 -27.577 8.792 -NOF H40 H40 H H 0 -1.162 -27.873 11.165 -NOF H41 H41 H H 0 -0.046 -28.994 11.250 -NOF H42 H42 H H 0 -0.978 -28.899 9.967 -NOF H43 H43 H H 0 -0.668 -26.783 8.412 -NOF H44 H44 H H 0 0.456 -25.738 8.823 -NOF H45 H45 H H 0 -0.846 -25.887 9.712 +NOF IR1 IR1 IR IR 3.00 2.732 -25.065 14.536 +NOF N1 N1 N NRD6 1 3.236 -23.717 12.957 +NOF N3 N3 N NH1 0 12.147 -28.284 5.675 +NOF C4 C4 C CH3 0 0.499 -23.963 16.655 +NOF C5 C5 C CR5 0 2.048 -26.070 16.330 +NOF C6 C6 C CH3 0 0.974 -27.125 16.352 +NOF C7 C7 C CR5 -1 3.458 -26.274 16.175 +NOF C8 C8 C CH3 0 4.190 -27.578 16.005 +NOF C10 C10 C CH3 0 5.572 -24.715 16.111 +NOF C13 C13 C CR16 0 4.976 -26.239 11.006 +NOF C15 C15 C CR16 0 5.691 -25.486 10.127 +NOF C17 C17 C CR16 0 4.642 -22.045 11.192 +NOF C20 C20 C C 0 6.653 -23.677 7.882 +NOF C21 C21 C CH2 0 7.806 -22.937 7.225 +NOF C22 C22 C CH2 0 8.798 -23.856 6.506 +NOF C24 C24 C CH2 0 10.356 -25.927 6.691 +NOF C26 C26 C CH1 0 11.690 -28.220 7.048 +NOF C28 C28 C CH1 0 12.958 -28.648 7.835 +NOF C1 C1 C CR5 0 3.083 -23.998 16.394 +NOF C2 C2 C CH3 0 3.359 -22.524 16.523 +NOF C3 C3 C CR5 0 1.820 -24.661 16.467 +NOF C9 C9 C CR5 0 4.096 -24.992 16.209 +NOF C11 C11 C CR6 0 4.209 -25.661 11.988 +NOF C12 C12 C CR66 0 4.063 -24.243 12.013 +NOF C14 C14 C CR66 0 4.800 -23.446 11.106 +NOF C16 C16 C CR6 0 5.670 -24.113 10.164 +NOF C18 C18 C CR16 0 3.089 -22.412 12.962 +NOF C19 C19 C CR16 0 3.779 -21.534 12.113 +NOF N2 N2 N NH1 0 6.399 -23.367 9.190 +NOF O1 O1 O O 0 5.947 -24.463 7.236 +NOF C23 C23 C CH2 0 9.666 -24.756 7.404 +NOF C25 C25 C CH1 0 11.250 -26.809 7.570 +NOF S1 S1 S S2 0 12.837 -25.994 7.925 +NOF C27 C27 C CH2 0 13.434 -27.486 8.706 +NOF N4 N4 N NH1 0 13.888 -28.983 6.779 +NOF C29 C29 C CR5 0 13.408 -28.737 5.547 +NOF O2 O2 O O 0 14.017 -28.904 4.480 +NOF N5 N5 N N -1 3.347 -26.302 12.886 +NOF C30 C30 C C 0 2.588 -27.446 12.628 +NOF O3 O3 O O 0 2.091 -28.147 13.478 +NOF O4 O4 O O 0 2.426 -27.556 11.288 +NOF C31 C31 C CT 0 1.465 -28.406 10.535 +NOF C32 C32 C CH3 0 0.754 -29.548 11.262 +NOF C33 C33 C CH3 0 0.478 -27.344 10.058 +NOF C34 C34 C CH3 0 2.339 -28.922 9.398 +NOF CL46 CL46 CL CL -1 0.592 -25.096 13.449 +NOF H1 H1 H H 0 11.672 -28.069 4.988 +NOF H2 H2 H H 0 0.569 -23.321 17.380 +NOF H3 H3 H H 0 -0.196 -24.603 16.871 +NOF H4 H4 H H 0 0.260 -23.495 15.839 +NOF H5 H5 H H 0 0.312 -26.910 17.028 +NOF H6 H6 H H 0 1.359 -27.991 16.560 +NOF H7 H7 H H 0 0.542 -27.169 15.484 +NOF H8 H8 H H 0 4.860 -27.491 15.308 +NOF H9 H9 H H 0 3.571 -28.282 15.756 +NOF H10 H10 H H 0 4.626 -27.817 16.839 +NOF H11 H11 H H 0 5.725 -23.865 15.669 +NOF H12 H12 H H 0 6.011 -25.410 15.597 +NOF H13 H13 H H 0 5.957 -24.685 17.003 +NOF H14 H14 H H 0 5.062 -27.177 10.975 +NOF H15 H15 H H 0 6.261 -25.931 9.505 +NOF H16 H16 H H 0 5.096 -21.476 10.596 +NOF H17 H17 H H 0 8.291 -22.419 7.903 +NOF H18 H18 H H 0 7.439 -22.301 6.575 +NOF H19 H19 H H 0 9.398 -23.300 5.962 +NOF H20 H20 H H 0 8.294 -24.427 5.884 +NOF H21 H21 H H 0 10.902 -25.567 5.961 +NOF H22 H22 H H 0 9.663 -26.492 6.287 +NOF H23 H23 H H 0 10.965 -28.876 7.186 +NOF H24 H24 H H 0 12.772 -29.444 8.389 +NOF H25 H25 H H 0 3.930 -22.368 17.292 +NOF H26 H26 H H 0 2.532 -22.032 16.640 +NOF H27 H27 H H 0 3.808 -22.204 15.726 +NOF H28 H28 H H 0 2.513 -22.040 13.607 +NOF H29 H29 H H 0 3.648 -20.605 12.182 +NOF H30 H30 H H 0 6.752 -22.621 9.493 +NOF H31 H31 H H 0 9.104 -25.118 8.125 +NOF H32 H32 H H 0 10.351 -24.194 7.828 +NOF H33 H33 H H 0 10.776 -26.946 8.441 +NOF H34 H34 H H 0 14.422 -27.477 8.761 +NOF H35 H35 H H 0 13.068 -27.568 9.622 +NOF H36 H36 H H 0 14.677 -29.308 6.908 +NOF H37 H37 H H 0 0.196 -30.044 10.635 +NOF H38 H38 H H 0 0.191 -29.190 11.971 +NOF H39 H39 H H 0 1.412 -30.149 11.653 +NOF H40 H40 H H 0 0.953 -26.642 9.579 +NOF H41 H41 H H 0 0.024 -26.952 10.825 +NOF H42 H42 H H 0 -0.181 -27.746 9.464 +NOF H43 H43 H H 0 1.794 -29.415 8.758 +NOF H44 H44 H H 0 3.026 -29.511 9.755 +NOF H45 H45 H H 0 2.769 -28.174 8.946 loop_ _chem_comp_acedrg.comp_id @@ -218,14 +217,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NOF N1 IR1 SING n 2.11 0.03 2.11 0.03 -NOF C5 IR1 SING n 2.15 0.01 2.15 0.01 -NOF C7 IR1 SING n 2.17 0.02 2.17 0.02 -NOF C1 IR1 SING n 2.17 0.02 2.17 0.02 -NOF C3 IR1 SING n 2.15 0.01 2.15 0.01 -NOF C9 IR1 SING n 2.18 0.02 2.18 0.02 -NOF IR1 N5 SING n 2.11 0.03 2.11 0.03 -NOF IR1 CL46 SING n 2.4 0.02 2.4 0.02 +NOF N1 IR1 SINGLE n 2.1 0.03 2.1 0.03 +NOF C5 IR1 SINGLE n 2.17 0.02 2.17 0.02 +NOF C7 IR1 SINGLE n 2.17 0.02 2.17 0.02 +NOF C1 IR1 SINGLE n 2.17 0.02 2.17 0.02 +NOF C3 IR1 SINGLE n 2.17 0.02 2.17 0.02 +NOF C9 IR1 SINGLE n 2.16 0.01 2.16 0.01 +NOF IR1 N5 SINGLE n 2.11 0.03 2.11 0.03 +NOF IR1 CL46 SINGLE n 2.4 0.02 2.4 0.02 NOF N1 C12 DOUBLE y 1.363 0.0100 1.363 0.0100 NOF N1 C18 SINGLE y 1.313 0.0131 1.313 0.0131 NOF N3 C26 SINGLE n 1.446 0.0100 1.446 0.0100 @@ -326,200 +325,204 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NOF C12 N1 C18 117.071 1.50 -NOF C26 N3 C29 113.758 1.58 -NOF C26 N3 H1 124.258 3.00 -NOF C29 N3 H1 121.984 3.00 -NOF C3 C4 H2 109.590 1.50 -NOF C3 C4 H3 109.590 1.50 -NOF C3 C4 H4 109.590 1.50 -NOF H2 C4 H3 109.322 1.87 -NOF H2 C4 H4 109.322 1.87 -NOF H3 C4 H4 109.322 1.87 -NOF C6 C5 C7 126.000 3.00 -NOF C6 C5 C3 126.000 3.00 -NOF C7 C5 C3 108.000 1.50 -NOF C5 C6 H5 109.590 1.50 -NOF C5 C6 H6 109.590 1.50 -NOF C5 C6 H7 109.590 1.50 -NOF H5 C6 H6 109.322 1.87 -NOF H5 C6 H7 109.322 1.87 -NOF H6 C6 H7 109.322 1.87 -NOF C5 C7 C8 126.000 3.00 -NOF C5 C7 C9 108.000 1.50 -NOF C8 C7 C9 126.000 3.00 -NOF C7 C8 H8 109.590 1.50 -NOF C7 C8 H9 109.590 1.50 -NOF C7 C8 H10 109.590 1.50 -NOF H8 C8 H9 109.322 1.87 -NOF H8 C8 H10 109.322 1.87 -NOF H9 C8 H10 109.322 1.87 -NOF C9 C10 H11 109.590 1.50 -NOF C9 C10 H12 109.590 1.50 -NOF C9 C10 H13 109.590 1.50 -NOF H11 C10 H12 109.322 1.87 -NOF H11 C10 H13 109.322 1.87 -NOF H12 C10 H13 109.322 1.87 -NOF C15 C13 C11 120.799 1.50 -NOF C15 C13 H14 119.268 1.50 -NOF C11 C13 H14 119.933 1.50 -NOF C13 C15 C16 120.574 1.50 -NOF C13 C15 H15 119.442 1.50 -NOF C16 C15 H15 119.984 1.50 -NOF C14 C17 C19 119.048 1.50 -NOF C14 C17 H16 120.105 1.50 -NOF C19 C17 H16 120.846 1.50 -NOF C21 C20 N2 114.523 1.50 -NOF C21 C20 O1 122.376 1.50 -NOF N2 C20 O1 123.101 1.50 -NOF C20 C21 C22 113.762 2.73 -NOF C20 C21 H17 108.881 1.50 -NOF C20 C21 H18 108.881 1.50 -NOF C22 C21 H17 108.951 1.50 -NOF C22 C21 H18 108.951 1.50 -NOF H17 C21 H18 107.827 1.56 -NOF C21 C22 C23 113.986 3.00 -NOF C21 C22 H19 108.843 1.50 -NOF C21 C22 H20 108.843 1.50 -NOF C23 C22 H19 108.606 1.80 -NOF C23 C22 H20 108.606 1.80 -NOF H19 C22 H20 107.566 1.82 -NOF C23 C24 C25 114.367 3.00 -NOF C23 C24 H21 108.645 1.50 -NOF C23 C24 H22 108.645 1.50 -NOF C25 C24 H21 108.636 1.50 -NOF C25 C24 H22 108.636 1.50 -NOF H21 C24 H22 107.591 1.50 -NOF N3 C26 C28 102.833 1.50 -NOF N3 C26 C25 114.000 3.00 -NOF N3 C26 H23 110.185 1.50 -NOF C28 C26 C25 108.461 1.50 -NOF C28 C26 H23 110.728 1.50 -NOF C25 C26 H23 110.742 1.50 -NOF C26 C28 C27 108.476 3.00 -NOF C26 C28 N4 102.833 1.50 -NOF C26 C28 H24 110.728 1.50 -NOF C27 C28 N4 114.000 3.00 -NOF C27 C28 H24 110.608 1.50 -NOF N4 C28 H24 110.185 1.50 -NOF C2 C1 C3 126.000 3.00 -NOF C2 C1 C9 126.000 3.00 -NOF C3 C1 C9 108.000 1.50 -NOF C1 C2 H25 109.590 1.50 -NOF C1 C2 H26 109.590 1.50 -NOF C1 C2 H27 109.590 1.50 -NOF H25 C2 H26 109.322 1.87 -NOF H25 C2 H27 109.322 1.87 -NOF H26 C2 H27 109.322 1.87 -NOF C4 C3 C5 126.000 3.00 -NOF C4 C3 C1 126.000 3.00 -NOF C5 C3 C1 108.000 1.50 -NOF C7 C9 C10 126.000 3.00 -NOF C7 C9 C1 108.000 1.50 -NOF C10 C9 C1 126.000 3.00 -NOF C13 C11 C12 120.020 1.50 -NOF C13 C11 N5 123.437 3.00 -NOF C12 C11 N5 116.544 3.00 -NOF N1 C12 C11 117.955 1.50 -NOF N1 C12 C14 122.347 1.50 -NOF C11 C12 C14 119.698 1.50 -NOF C17 C14 C12 119.048 1.50 -NOF C17 C14 C16 122.293 2.12 -NOF C12 C14 C16 118.660 1.50 -NOF C15 C16 C14 120.249 2.36 -NOF C15 C16 N2 120.507 3.00 -NOF C14 C16 N2 119.243 2.09 -NOF N1 C18 C19 123.842 1.50 -NOF N1 C18 H28 117.860 1.50 -NOF C19 C18 H28 118.298 1.50 -NOF C17 C19 C18 118.644 1.50 -NOF C17 C19 H29 120.785 1.50 -NOF C18 C19 H29 120.571 1.50 -NOF C20 N2 C16 127.065 3.00 -NOF C20 N2 H30 116.329 2.83 -NOF C16 N2 H30 116.605 3.00 -NOF C22 C23 C24 112.579 3.00 -NOF C22 C23 H31 108.661 1.50 -NOF C22 C23 H32 108.661 1.50 -NOF C24 C23 H31 109.093 1.50 -NOF C24 C23 H32 109.093 1.50 -NOF H31 C23 H32 107.572 1.94 -NOF C24 C25 C26 115.638 3.00 -NOF C24 C25 S1 112.468 3.00 -NOF C24 C25 H33 107.958 1.50 -NOF C26 C25 S1 104.439 3.00 -NOF C26 C25 H33 108.008 1.50 -NOF S1 C25 H33 107.905 1.50 -NOF C25 S1 C27 89.912 3.00 -NOF C28 C27 S1 106.405 3.00 -NOF C28 C27 H34 110.391 1.50 -NOF C28 C27 H35 110.391 1.50 -NOF S1 C27 H34 110.460 1.50 -NOF S1 C27 H35 110.460 1.50 -NOF H34 C27 H35 108.555 1.50 -NOF C28 N4 C29 113.758 1.58 -NOF C28 N4 H36 124.258 3.00 -NOF C29 N4 H36 121.984 3.00 -NOF N3 C29 N4 108.208 1.50 -NOF N3 C29 O2 125.896 1.55 -NOF N4 C29 O2 125.896 1.55 -NOF C11 N5 C30 125.349 3.00 -NOF N5 C30 O3 125.921 1.50 -NOF N5 C30 O4 109.691 1.50 -NOF O3 C30 O4 124.388 3.00 -NOF C30 O4 C31 120.901 1.50 -NOF O4 C31 C32 107.310 3.00 -NOF O4 C31 C33 107.310 3.00 -NOF O4 C31 C34 107.310 3.00 -NOF C32 C31 C33 111.556 1.74 -NOF C32 C31 C34 111.556 1.74 -NOF C33 C31 C34 111.556 1.74 -NOF C31 C32 H37 109.498 1.50 -NOF C31 C32 H38 109.498 1.50 -NOF C31 C32 H39 109.498 1.50 -NOF H37 C32 H38 109.423 1.92 -NOF H37 C32 H39 109.423 1.92 -NOF H38 C32 H39 109.423 1.92 -NOF C31 C33 H40 109.498 1.50 -NOF C31 C33 H41 109.498 1.50 -NOF C31 C33 H42 109.498 1.50 -NOF H40 C33 H41 109.423 1.92 -NOF H40 C33 H42 109.423 1.92 -NOF H41 C33 H42 109.423 1.92 -NOF C31 C34 H43 109.498 1.50 -NOF C31 C34 H44 109.498 1.50 -NOF C31 C34 H45 109.498 1.50 -NOF H43 C34 H44 109.423 1.92 -NOF H43 C34 H45 109.423 1.92 -NOF H44 C34 H45 109.423 1.92 -NOF N5 IR1 N1 77.975 4.461 -NOF N5 IR1 CL46 86.179 2.649 -NOF N5 IR1 C5 100.701 4.553 -NOF N5 IR1 C7 107.682 6.955 -NOF N5 IR1 C1 159.49 7.103 -NOF N5 IR1 C3 125.695 11.37 -NOF N5 IR1 C9 140.907 11.749 -NOF N1 IR1 CL46 86.179 2.649 -NOF N1 IR1 C5 125.695 11.37 -NOF N1 IR1 C7 159.49 7.103 -NOF N1 IR1 C1 107.682 6.955 -NOF N1 IR1 C3 100.701 4.553 -NOF N1 IR1 C9 140.907 11.749 -NOF CL46 IR1 C5 147.023 10.875 -NOF CL46 IR1 C7 110.772 10.395 -NOF CL46 IR1 C1 110.772 10.395 -NOF CL46 IR1 C3 147.023 10.875 -NOF CL46 IR1 C9 93.809 1.813 -NOF C5 IR1 C7 38.868 0.648 -NOF C5 IR1 C1 65.018 0.786 -NOF C5 IR1 C3 38.793 0.554 -NOF C5 IR1 C9 64.672 0.677 -NOF C7 IR1 C1 64.893 0.625 -NOF C7 IR1 C3 65.018 0.786 -NOF C7 IR1 C9 38.518 0.638 -NOF C1 IR1 C3 38.868 0.648 -NOF C1 IR1 C9 38.518 0.638 -NOF C3 IR1 C9 64.672 0.677 +NOF IR1 N1 C12 121.4645 5.0 +NOF IR1 N1 C18 121.4645 5.0 +NOF IR1 N5 C11 117.3255 5.0 +NOF IR1 N5 C30 117.3255 5.0 +NOF C12 N1 C18 117.071 1.50 +NOF C26 N3 C29 113.758 1.58 +NOF C26 N3 H1 124.258 3.00 +NOF C29 N3 H1 121.984 3.00 +NOF C3 C4 H2 109.590 1.50 +NOF C3 C4 H3 109.590 1.50 +NOF C3 C4 H4 109.590 1.50 +NOF H2 C4 H3 109.322 1.87 +NOF H2 C4 H4 109.322 1.87 +NOF H3 C4 H4 109.322 1.87 +NOF C6 C5 C7 126.000 3.00 +NOF C6 C5 C3 126.000 3.00 +NOF C7 C5 C3 108.000 1.50 +NOF C5 C6 H5 109.590 1.50 +NOF C5 C6 H6 109.590 1.50 +NOF C5 C6 H7 109.590 1.50 +NOF H5 C6 H6 109.322 1.87 +NOF H5 C6 H7 109.322 1.87 +NOF H6 C6 H7 109.322 1.87 +NOF C5 C7 C8 126.000 3.00 +NOF C5 C7 C9 108.000 1.50 +NOF C8 C7 C9 126.000 3.00 +NOF C7 C8 H8 109.590 1.50 +NOF C7 C8 H9 109.590 1.50 +NOF C7 C8 H10 109.590 1.50 +NOF H8 C8 H9 109.322 1.87 +NOF H8 C8 H10 109.322 1.87 +NOF H9 C8 H10 109.322 1.87 +NOF C9 C10 H11 109.590 1.50 +NOF C9 C10 H12 109.590 1.50 +NOF C9 C10 H13 109.590 1.50 +NOF H11 C10 H12 109.322 1.87 +NOF H11 C10 H13 109.322 1.87 +NOF H12 C10 H13 109.322 1.87 +NOF C15 C13 C11 120.799 1.50 +NOF C15 C13 H14 119.268 1.50 +NOF C11 C13 H14 119.933 1.50 +NOF C13 C15 C16 120.574 1.50 +NOF C13 C15 H15 119.442 1.50 +NOF C16 C15 H15 119.984 1.50 +NOF C14 C17 C19 119.048 1.50 +NOF C14 C17 H16 120.105 1.50 +NOF C19 C17 H16 120.846 1.50 +NOF C21 C20 N2 114.523 1.50 +NOF C21 C20 O1 122.376 1.50 +NOF N2 C20 O1 123.101 1.50 +NOF C20 C21 C22 113.762 2.73 +NOF C20 C21 H17 108.881 1.50 +NOF C20 C21 H18 108.881 1.50 +NOF C22 C21 H17 108.951 1.50 +NOF C22 C21 H18 108.951 1.50 +NOF H17 C21 H18 107.827 1.56 +NOF C21 C22 C23 113.986 3.00 +NOF C21 C22 H19 108.843 1.50 +NOF C21 C22 H20 108.843 1.50 +NOF C23 C22 H19 108.606 1.80 +NOF C23 C22 H20 108.606 1.80 +NOF H19 C22 H20 107.566 1.82 +NOF C23 C24 C25 114.367 3.00 +NOF C23 C24 H21 108.645 1.50 +NOF C23 C24 H22 108.645 1.50 +NOF C25 C24 H21 108.636 1.50 +NOF C25 C24 H22 108.636 1.50 +NOF H21 C24 H22 107.591 1.50 +NOF N3 C26 C28 102.833 1.50 +NOF N3 C26 C25 114.000 3.00 +NOF N3 C26 H23 110.185 1.50 +NOF C28 C26 C25 108.461 1.50 +NOF C28 C26 H23 110.728 1.50 +NOF C25 C26 H23 110.742 1.50 +NOF C26 C28 C27 108.476 3.00 +NOF C26 C28 N4 102.833 1.50 +NOF C26 C28 H24 110.728 1.50 +NOF C27 C28 N4 114.000 3.00 +NOF C27 C28 H24 110.608 1.50 +NOF N4 C28 H24 110.185 1.50 +NOF C2 C1 C3 126.000 3.00 +NOF C2 C1 C9 126.000 3.00 +NOF C3 C1 C9 108.000 1.50 +NOF C1 C2 H25 109.590 1.50 +NOF C1 C2 H26 109.590 1.50 +NOF C1 C2 H27 109.590 1.50 +NOF H25 C2 H26 109.322 1.87 +NOF H25 C2 H27 109.322 1.87 +NOF H26 C2 H27 109.322 1.87 +NOF C4 C3 C5 126.000 3.00 +NOF C4 C3 C1 126.000 3.00 +NOF C5 C3 C1 108.000 1.50 +NOF C7 C9 C10 126.000 3.00 +NOF C7 C9 C1 108.000 1.50 +NOF C10 C9 C1 126.000 3.00 +NOF C13 C11 C12 120.020 1.50 +NOF C13 C11 N5 123.437 3.00 +NOF C12 C11 N5 116.544 3.00 +NOF N1 C12 C11 117.955 1.50 +NOF N1 C12 C14 122.347 1.50 +NOF C11 C12 C14 119.698 1.50 +NOF C17 C14 C12 119.048 1.50 +NOF C17 C14 C16 122.293 2.12 +NOF C12 C14 C16 118.660 1.50 +NOF C15 C16 C14 120.249 2.36 +NOF C15 C16 N2 120.507 3.00 +NOF C14 C16 N2 119.243 2.09 +NOF N1 C18 C19 123.842 1.50 +NOF N1 C18 H28 117.860 1.50 +NOF C19 C18 H28 118.298 1.50 +NOF C17 C19 C18 118.644 1.50 +NOF C17 C19 H29 120.785 1.50 +NOF C18 C19 H29 120.571 1.50 +NOF C20 N2 C16 127.065 3.00 +NOF C20 N2 H30 116.329 2.83 +NOF C16 N2 H30 116.605 3.00 +NOF C22 C23 C24 112.579 3.00 +NOF C22 C23 H31 108.661 1.50 +NOF C22 C23 H32 108.661 1.50 +NOF C24 C23 H31 109.093 1.50 +NOF C24 C23 H32 109.093 1.50 +NOF H31 C23 H32 107.572 1.94 +NOF C24 C25 C26 115.638 3.00 +NOF C24 C25 S1 112.468 3.00 +NOF C24 C25 H33 107.958 1.50 +NOF C26 C25 S1 104.439 3.00 +NOF C26 C25 H33 108.008 1.50 +NOF S1 C25 H33 107.905 1.50 +NOF C25 S1 C27 89.912 3.00 +NOF C28 C27 S1 106.405 3.00 +NOF C28 C27 H34 110.391 1.50 +NOF C28 C27 H35 110.391 1.50 +NOF S1 C27 H34 110.460 1.50 +NOF S1 C27 H35 110.460 1.50 +NOF H34 C27 H35 108.555 1.50 +NOF C28 N4 C29 113.758 1.58 +NOF C28 N4 H36 124.258 3.00 +NOF C29 N4 H36 121.984 3.00 +NOF N3 C29 N4 108.208 1.50 +NOF N3 C29 O2 125.896 1.55 +NOF N4 C29 O2 125.896 1.55 +NOF C11 N5 C30 125.349 3.00 +NOF N5 C30 O3 125.921 1.50 +NOF N5 C30 O4 109.691 1.50 +NOF O3 C30 O4 124.388 3.00 +NOF C30 O4 C31 120.901 1.50 +NOF O4 C31 C32 107.310 3.00 +NOF O4 C31 C33 107.310 3.00 +NOF O4 C31 C34 107.310 3.00 +NOF C32 C31 C33 111.556 1.74 +NOF C32 C31 C34 111.556 1.74 +NOF C33 C31 C34 111.556 1.74 +NOF C31 C32 H37 109.498 1.50 +NOF C31 C32 H38 109.498 1.50 +NOF C31 C32 H39 109.498 1.50 +NOF H37 C32 H38 109.423 1.92 +NOF H37 C32 H39 109.423 1.92 +NOF H38 C32 H39 109.423 1.92 +NOF C31 C33 H40 109.498 1.50 +NOF C31 C33 H41 109.498 1.50 +NOF C31 C33 H42 109.498 1.50 +NOF H40 C33 H41 109.423 1.92 +NOF H40 C33 H42 109.423 1.92 +NOF H41 C33 H42 109.423 1.92 +NOF C31 C34 H43 109.498 1.50 +NOF C31 C34 H44 109.498 1.50 +NOF C31 C34 H45 109.498 1.50 +NOF H43 C34 H44 109.423 1.92 +NOF H43 C34 H45 109.423 1.92 +NOF H44 C34 H45 109.423 1.92 +NOF N1 IR1 C5 158.59 7.2 +NOF N1 IR1 C7 138.99 13.72 +NOF N1 IR1 C1 102.09 5.66 +NOF N1 IR1 C3 127.74 13.36 +NOF N1 IR1 C9 106.86 8.01 +NOF N1 IR1 N5 77.8 4.41 +NOF N1 IR1 CL46 86.02 2.72 +NOF C5 IR1 C7 38.58 0.72 +NOF C5 IR1 C1 64.78 0.68 +NOF C5 IR1 C3 38.76 0.6 +NOF C5 IR1 C9 65.06 0.7 +NOF C5 IR1 N5 117.65 11.26 +NOF C5 IR1 CL46 101.7 8.77 +NOF C7 IR1 C1 64.85 0.76 +NOF C7 IR1 C3 64.7 0.65 +NOF C7 IR1 C9 38.88 0.55 +NOF C7 IR1 N5 99.96 3.75 +NOF C7 IR1 CL46 134.66 13.73 +NOF C1 IR1 C3 38.45 0.63 +NOF C1 IR1 C9 38.93 0.58 +NOF C1 IR1 N5 150.0 12.73 +NOF C1 IR1 CL46 123.15 12.94 +NOF C3 IR1 C9 64.94 0.79 +NOF C3 IR1 N5 153.03 11.54 +NOF C3 IR1 CL46 96.45 4.93 +NOF C9 IR1 N5 114.48 10.7 +NOF C9 IR1 CL46 153.81 6.49 +NOF N5 IR1 CL46 86.18 2.57 loop_ _chem_comp_tor.comp_id @@ -531,68 +534,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NOF const_21 C14 C12 N1 C18 0.000 0.0 1 -NOF const_55 C19 C18 N1 C12 0.000 0.0 1 -NOF const_23 C12 C14 C17 C19 0.000 0.0 1 -NOF const_26 C16 C14 C17 H16 0.000 0.0 1 -NOF const_27 C14 C17 C19 C18 0.000 0.0 1 -NOF const_30 H16 C17 C19 H29 0.000 0.0 1 -NOF sp2_sp3_38 N2 C20 C21 C22 120.000 20.0 6 -NOF sp2_sp2_69 C21 C20 N2 C16 180.000 5.0 2 -NOF sp2_sp2_72 O1 C20 N2 H30 180.000 5.0 2 -NOF sp3_sp3_25 C20 C21 C22 C23 180.000 10.0 3 -NOF sp3_sp3_34 C21 C22 C23 C24 180.000 10.0 3 -NOF sp3_sp3_43 C22 C23 C24 C25 180.000 10.0 3 -NOF sp3_sp3_52 C23 C24 C25 C26 180.000 10.0 3 -NOF sp3_sp3_2 N3 C26 C28 C27 180.000 10.0 3 -NOF sp3_sp3_65 C24 C25 C26 N3 180.000 10.0 3 -NOF sp3_sp3_10 S1 C27 C28 C26 -60.000 10.0 3 -NOF sp2_sp3_7 C29 N4 C28 C26 0.000 20.0 6 -NOF sp2_sp3_43 C3 C1 C2 H25 150.000 20.0 6 -NOF const_47 C9 C1 C3 C5 0.000 0.0 1 -NOF const_50 C2 C1 C3 C4 0.000 0.0 1 -NOF const_43 C3 C1 C9 C7 0.000 0.0 1 -NOF const_46 C2 C1 C9 C10 0.000 0.0 1 -NOF sp2_sp3_1 C29 N3 C26 C28 0.000 20.0 6 -NOF sp2_sp2_57 N4 C29 N3 C26 0.000 5.0 1 -NOF sp2_sp2_60 O2 C29 N3 H1 0.000 5.0 1 -NOF const_17 C13 C11 C12 C14 0.000 0.0 1 -NOF const_20 N5 C11 C12 N1 0.000 0.0 1 -NOF sp2_sp2_73 C13 C11 N5 C30 180.000 5.0 2 -NOF const_13 N1 C12 C14 C17 0.000 0.0 1 -NOF const_16 C11 C12 C14 C16 0.000 0.0 1 -NOF const_sp2_sp2_9 C12 C14 C16 C15 0.000 0.0 1 -NOF const_12 C17 C14 C16 N2 0.000 0.0 1 -NOF sp2_sp2_75 C15 C16 N2 C20 180.000 5.0 2 -NOF sp2_sp2_78 C14 C16 N2 H30 180.000 5.0 2 -NOF const_31 N1 C18 C19 C17 0.000 0.0 1 -NOF const_34 H28 C18 C19 H29 0.000 0.0 1 -NOF sp2_sp3_13 C5 C3 C4 H2 150.000 20.0 6 -NOF sp3_sp3_23 C24 C25 S1 C27 180.000 10.0 3 -NOF sp3_sp3_19 C28 C27 S1 C25 60.000 10.0 3 -NOF sp2_sp2_51 N3 C29 N4 C28 0.000 5.0 1 -NOF sp2_sp2_54 O2 C29 N4 H36 0.000 5.0 1 -NOF sp2_sp2_79 O3 C30 N5 C11 180.000 5.0 2 -NOF sp2_sp2_81 N5 C30 O4 C31 180.000 5.0 2 -NOF sp3_sp3_70 C32 C31 O4 C30 180.000 20.0 3 -NOF const_61 C1 C3 C5 C7 0.000 0.0 1 -NOF const_64 C4 C3 C5 C6 0.000 0.0 1 -NOF sp2_sp3_19 C7 C5 C6 H5 150.000 20.0 6 -NOF const_35 C3 C5 C7 C9 0.000 0.0 1 -NOF const_38 C6 C5 C7 C8 0.000 0.0 1 -NOF sp3_sp3_73 O4 C31 C32 H37 180.000 10.0 3 -NOF sp3_sp3_85 O4 C31 C33 H40 60.000 10.0 3 -NOF sp3_sp3_91 O4 C31 C34 H43 180.000 10.0 3 -NOF const_39 C5 C7 C9 C1 0.000 0.0 1 -NOF const_42 C8 C7 C9 C10 0.000 0.0 1 -NOF sp2_sp3_25 C5 C7 C8 H8 150.000 20.0 6 -NOF sp2_sp3_31 C7 C9 C10 H11 150.000 20.0 6 -NOF const_65 C12 C11 C13 C15 0.000 0.0 1 -NOF const_68 N5 C11 C13 H14 0.000 0.0 1 -NOF const_sp2_sp2_1 C11 C13 C15 C16 0.000 0.0 1 -NOF const_sp2_sp2_4 H14 C13 C15 H15 0.000 0.0 1 -NOF const_sp2_sp2_5 C13 C15 C16 C14 0.000 0.0 1 -NOF const_sp2_sp2_8 H15 C15 C16 N2 0.000 0.0 1 +NOF const_0 C11 C12 N1 C18 180.000 0.0 1 +NOF const_1 C19 C18 N1 C12 0.000 0.0 1 +NOF const_2 C12 C14 C17 C19 0.000 0.0 1 +NOF const_3 C14 C17 C19 C18 0.000 0.0 1 +NOF sp2_sp3_1 N2 C20 C21 C22 120.000 20.0 6 +NOF sp2_sp2_1 C21 C20 N2 C16 180.000 5.0 2 +NOF sp3_sp3_1 C20 C21 C22 C23 180.000 10.0 3 +NOF sp3_sp3_2 C21 C22 C23 C24 180.000 10.0 3 +NOF sp3_sp3_3 C22 C23 C24 C25 180.000 10.0 3 +NOF sp3_sp3_4 C23 C24 C25 C26 180.000 10.0 3 +NOF sp3_sp3_5 N3 C26 C28 C27 180.000 10.0 3 +NOF sp3_sp3_6 C24 C25 C26 N3 180.000 10.0 3 +NOF sp3_sp3_7 S1 C27 C28 C26 -60.000 10.0 3 +NOF sp2_sp3_2 C29 N4 C28 C26 0.000 20.0 6 +NOF sp2_sp3_3 C3 C1 C2 H25 150.000 20.0 6 +NOF const_4 C2 C1 C3 C4 0.000 0.0 1 +NOF const_5 C2 C1 C9 C10 0.000 0.0 1 +NOF sp2_sp3_4 C29 N3 C26 C28 0.000 20.0 6 +NOF sp2_sp2_2 O2 C29 N3 C26 180.000 5.0 1 +NOF const_6 N5 C11 C12 N1 0.000 0.0 1 +NOF sp2_sp2_3 C13 C11 N5 C30 180.000 5.0 2 +NOF const_7 N1 C12 C14 C17 0.000 0.0 1 +NOF const_8 C17 C14 C16 N2 0.000 0.0 1 +NOF sp2_sp2_4 C15 C16 N2 C20 180.000 5.0 2 +NOF const_9 N1 C18 C19 C17 0.000 0.0 1 +NOF sp2_sp3_5 C5 C3 C4 H2 150.000 20.0 6 +NOF sp3_sp3_8 C24 C25 S1 C27 180.000 10.0 3 +NOF sp3_sp3_9 C28 C27 S1 C25 60.000 10.0 3 +NOF sp2_sp2_5 O2 C29 N4 C28 180.000 5.0 1 +NOF sp2_sp2_6 O3 C30 N5 C11 180.000 5.0 2 +NOF sp2_sp2_7 N5 C30 O4 C31 180.000 5.0 2 +NOF sp2_sp3_6 C32 C31 O4 C30 180.000 20.0 3 +NOF const_10 C4 C3 C5 C6 0.000 0.0 1 +NOF sp2_sp3_7 C7 C5 C6 H5 150.000 20.0 6 +NOF const_11 C6 C5 C7 C8 0.000 0.0 1 +NOF sp3_sp3_10 O4 C31 C32 H37 180.000 10.0 3 +NOF sp3_sp3_11 O4 C31 C33 H40 60.000 10.0 3 +NOF sp3_sp3_12 O4 C31 C34 H43 180.000 10.0 3 +NOF const_12 C8 C7 C9 C10 0.000 0.0 1 +NOF sp2_sp3_8 C5 C7 C8 H8 150.000 20.0 6 +NOF sp2_sp3_9 C7 C9 C10 H11 150.000 20.0 6 +NOF const_13 N5 C11 C13 C15 180.000 0.0 1 +NOF const_14 C11 C13 C15 C16 0.000 0.0 1 +NOF const_15 C13 C15 C16 N2 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -612,63 +597,71 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NOF plan-1 C11 0.020 -NOF plan-1 C12 0.020 -NOF plan-1 C14 0.020 -NOF plan-1 C16 0.020 -NOF plan-1 C17 0.020 -NOF plan-1 C18 0.020 -NOF plan-1 C19 0.020 -NOF plan-1 H16 0.020 -NOF plan-1 H28 0.020 -NOF plan-1 H29 0.020 -NOF plan-1 N1 0.020 -NOF plan-2 C1 0.020 -NOF plan-2 C10 0.020 -NOF plan-2 C2 0.020 -NOF plan-2 C3 0.020 -NOF plan-2 C4 0.020 -NOF plan-2 C5 0.020 -NOF plan-2 C6 0.020 -NOF plan-2 C7 0.020 -NOF plan-2 C8 0.020 -NOF plan-2 C9 0.020 -NOF plan-3 C11 0.020 -NOF plan-3 C12 0.020 -NOF plan-3 C13 0.020 -NOF plan-3 C14 0.020 -NOF plan-3 C15 0.020 -NOF plan-3 C16 0.020 -NOF plan-3 C17 0.020 -NOF plan-3 H14 0.020 -NOF plan-3 H15 0.020 -NOF plan-3 N1 0.020 -NOF plan-3 N2 0.020 -NOF plan-3 N5 0.020 -NOF plan-4 C26 0.020 -NOF plan-4 C29 0.020 -NOF plan-4 H1 0.020 -NOF plan-4 N3 0.020 -NOF plan-5 C20 0.020 -NOF plan-5 C21 0.020 -NOF plan-5 N2 0.020 -NOF plan-5 O1 0.020 -NOF plan-6 C16 0.020 -NOF plan-6 C20 0.020 -NOF plan-6 H30 0.020 -NOF plan-6 N2 0.020 -NOF plan-7 C28 0.020 -NOF plan-7 C29 0.020 -NOF plan-7 H36 0.020 -NOF plan-7 N4 0.020 -NOF plan-8 C29 0.020 -NOF plan-8 N3 0.020 -NOF plan-8 N4 0.020 -NOF plan-8 O2 0.020 -NOF plan-9 C30 0.020 -NOF plan-9 N5 0.020 -NOF plan-9 O3 0.020 -NOF plan-9 O4 0.020 +NOF plan-10 IR1 0.060 +NOF plan-10 N1 0.060 +NOF plan-10 C12 0.060 +NOF plan-10 C18 0.060 +NOF plan-11 IR1 0.060 +NOF plan-11 N5 0.060 +NOF plan-11 C11 0.060 +NOF plan-11 C30 0.060 +NOF plan-1 C11 0.020 +NOF plan-1 C12 0.020 +NOF plan-1 C14 0.020 +NOF plan-1 C16 0.020 +NOF plan-1 C17 0.020 +NOF plan-1 C18 0.020 +NOF plan-1 C19 0.020 +NOF plan-1 H16 0.020 +NOF plan-1 H28 0.020 +NOF plan-1 H29 0.020 +NOF plan-1 N1 0.020 +NOF plan-2 C1 0.020 +NOF plan-2 C10 0.020 +NOF plan-2 C2 0.020 +NOF plan-2 C3 0.020 +NOF plan-2 C4 0.020 +NOF plan-2 C5 0.020 +NOF plan-2 C6 0.020 +NOF plan-2 C7 0.020 +NOF plan-2 C8 0.020 +NOF plan-2 C9 0.020 +NOF plan-3 C11 0.020 +NOF plan-3 C12 0.020 +NOF plan-3 C13 0.020 +NOF plan-3 C14 0.020 +NOF plan-3 C15 0.020 +NOF plan-3 C16 0.020 +NOF plan-3 C17 0.020 +NOF plan-3 H14 0.020 +NOF plan-3 H15 0.020 +NOF plan-3 N1 0.020 +NOF plan-3 N2 0.020 +NOF plan-3 N5 0.020 +NOF plan-4 C26 0.020 +NOF plan-4 C29 0.020 +NOF plan-4 H1 0.020 +NOF plan-4 N3 0.020 +NOF plan-5 C20 0.020 +NOF plan-5 C21 0.020 +NOF plan-5 N2 0.020 +NOF plan-5 O1 0.020 +NOF plan-6 C16 0.020 +NOF plan-6 C20 0.020 +NOF plan-6 H30 0.020 +NOF plan-6 N2 0.020 +NOF plan-7 C28 0.020 +NOF plan-7 C29 0.020 +NOF plan-7 H36 0.020 +NOF plan-7 N4 0.020 +NOF plan-8 C29 0.020 +NOF plan-8 N3 0.020 +NOF plan-8 N4 0.020 +NOF plan-8 O2 0.020 +NOF plan-9 C30 0.020 +NOF plan-9 N5 0.020 +NOF plan-9 O3 0.020 +NOF plan-9 O4 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -708,14 +701,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NOF acedrg 289 "dictionary generator" -NOF acedrg_database 12 "data source" -NOF rdkit 2019.09.1 "Chemoinformatics tool" -NOF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NOF servalcat 0.4.62 'optimization tool' +NOF acedrg 311 'dictionary generator' +NOF 'acedrg_database' 12 'data source' +NOF rdkit 2019.09.1 'Chemoinformatics tool' +NOF servalcat 0.4.93 'optimization tool' +NOF metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NRU.cif b/n/NRU.cif index ca1ebaf3eb..91b3bea3dd 100644 --- a/n/NRU.cif +++ b/n/NRU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NRU NRU "RUTHENIUM (III) HEXAAMINE ION" NON-POLYMER 24 6 . data_comp_NRU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NRU RU RU RU RU 0.00 0.283 7.310 -3.991 -NRU N1 N1 N N33 0 -1.645 6.893 -3.304 -NRU N4 N4 N N33 0 1.056 5.869 -2.690 -NRU N5 N5 N N33 0 0.491 8.772 -2.522 -NRU N2 N2 N N33 0 2.202 7.704 -4.669 -NRU N3 N3 N N33 0 -0.458 8.754 -5.296 -NRU N6 N6 N N33 0 0.057 5.872 -5.474 -NRU HN11 HN11 H H 0 -2.271 7.120 -3.905 -NRU HN1 HN1 H H 0 -1.816 7.341 -2.544 -NRU HN12 HN12 H H 0 -1.737 6.017 -3.133 -NRU HN4 HN4 H H 0 0.399 5.462 -2.233 -NRU HN41 HN41 H H 0 1.617 6.238 -2.095 -NRU HN42 HN42 H H 0 1.511 5.240 -3.139 -NRU HN5 HN5 H H 0 -0.295 9.178 -2.366 -NRU HN51 HN51 H H 0 1.079 9.401 -2.778 -NRU HN52 HN52 H H 0 0.779 8.425 -1.746 -NRU HN2 HN2 H H 0 2.181 8.183 -5.428 -NRU HN21 HN21 H H 0 2.644 6.940 -4.835 -NRU HN22 HN22 H H 0 2.672 8.169 -4.061 -NRU HN3 HN3 H H 0 -1.355 8.772 -5.308 -NRU HN31 HN31 H H 0 -0.174 8.597 -6.133 -NRU HN32 HN32 H H 0 -0.171 9.571 -5.056 -NRU HN6 HN6 H H 0 -0.812 5.750 -5.666 -NRU HN61 HN61 H H 0 0.398 5.081 -5.224 -NRU HN62 HN62 H H 0 0.473 6.127 -6.228 +NRU RU RU RU RU 0.00 0.275 7.358 -3.938 +NRU N1 N1 N N33 1 -1.620 6.613 -3.466 +NRU N4 N4 N N33 1 1.111 6.161 -2.442 +NRU N5 N5 N N33 1 0.007 8.896 -2.567 +NRU N2 N2 N N33 1 2.159 8.094 -4.393 +NRU N3 N3 N N33 1 -0.540 8.560 -5.434 +NRU N6 N6 N N33 1 0.531 5.825 -5.330 +NRU HN11 HN11 H H 0 -2.275 7.167 -3.730 +NRU HN1 HN1 H H 0 -1.701 6.500 -2.579 +NRU HN12 HN12 H H 0 -1.757 5.817 -3.857 +NRU HN4 HN4 H H 0 0.474 5.717 -1.991 +NRU HN41 HN41 H H 0 1.571 6.658 -1.853 +NRU HN42 HN42 H H 0 1.678 5.555 -2.786 +NRU HN5 HN5 H H 0 -0.866 9.078 -2.464 +NRU HN51 HN51 H H 0 0.415 9.645 -2.848 +NRU HN52 HN52 H H 0 0.342 8.684 -1.762 +NRU HN2 HN2 H H 0 2.099 8.841 -4.887 +NRU HN21 HN21 H H 0 2.639 7.493 -4.856 +NRU HN22 HN22 H H 0 2.612 8.293 -3.644 +NRU HN3 HN3 H H 0 -1.436 8.588 -5.398 +NRU HN31 HN31 H H 0 -0.306 8.253 -6.244 +NRU HN32 HN32 H H 0 -0.235 9.401 -5.359 +NRU HN6 HN6 H H 0 -0.255 5.603 -5.703 +NRU HN61 HN61 H H 0 0.876 5.087 -4.955 +NRU HN62 HN62 H H 0 1.083 6.083 -5.990 loop_ _chem_comp_tree.comp_id @@ -112,12 +111,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NRU N1 RU SING n 2.07 0.06 2.07 0.06 -NRU RU N4 SING n 2.07 0.06 2.07 0.06 -NRU RU N5 SING n 2.07 0.06 2.07 0.06 -NRU RU N2 SING n 2.07 0.06 2.07 0.06 -NRU RU N3 SING n 2.07 0.06 2.07 0.06 -NRU RU N6 SING n 2.07 0.06 2.07 0.06 +NRU N1 RU SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N4 SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N5 SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N2 SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N3 SINGLE n 2.07 0.06 2.07 0.06 +NRU RU N6 SINGLE n 2.07 0.06 2.07 0.06 NRU N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 NRU N1 HN1 SINGLE n 1.018 0.0520 0.898 0.0200 NRU N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 @@ -180,35 +179,29 @@ NRU HN31 N3 HN32 107.512 3.00 NRU HN6 N6 HN61 107.512 3.00 NRU HN6 N6 HN62 107.512 3.00 NRU HN61 N6 HN62 107.512 3.00 -NRU N1 RU N3 90.003 2.689 -NRU N1 RU N4 90.003 2.689 -NRU N1 RU N5 90.003 2.689 -NRU N1 RU N2 180.0 3.121 -NRU N1 RU N6 90.003 2.689 -NRU N3 RU N4 180.0 3.121 -NRU N3 RU N5 90.003 2.689 -NRU N3 RU N2 90.003 2.689 -NRU N3 RU N6 90.003 2.689 -NRU N4 RU N5 90.003 2.689 -NRU N4 RU N2 90.003 2.689 -NRU N4 RU N6 90.003 2.689 -NRU N5 RU N2 90.003 2.689 -NRU N5 RU N6 180.0 3.121 -NRU N2 RU N6 90.003 2.689 +NRU N1 RU N3 90.0 2.69 +NRU N1 RU N4 90.0 2.69 +NRU N1 RU N5 90.0 2.69 +NRU N1 RU N2 180.0 3.12 +NRU N1 RU N6 90.0 2.69 +NRU N3 RU N4 180.0 3.12 +NRU N3 RU N5 90.0 2.69 +NRU N3 RU N2 90.0 2.69 +NRU N3 RU N6 90.0 2.69 +NRU N4 RU N5 90.0 2.69 +NRU N4 RU N2 90.0 2.69 +NRU N4 RU N6 90.0 2.69 +NRU N5 RU N2 90.0 2.69 +NRU N5 RU N6 180.0 3.12 +NRU N2 RU N6 90.0 2.69 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NRU acedrg 289 "dictionary generator" -NRU acedrg_database 12 "data source" -NRU rdkit 2019.09.1 "Chemoinformatics tool" -NRU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NRU servalcat 0.4.62 'optimization tool' +NRU acedrg 311 'dictionary generator' +NRU 'acedrg_database' 12 'data source' +NRU rdkit 2019.09.1 'Chemoinformatics tool' +NRU servalcat 0.4.93 'optimization tool' +NRU metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NT3.cif b/n/NT3.cif index be087c95e4..76e3f22227 100644 --- a/n/NT3.cif +++ b/n/NT3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NT3 NT3 "Nitroprusside ion" NON-POLYMER 12 12 . data_comp_NT3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,19 +20,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NT3 FE2 FE2 FE FE 6.00 -5.376 -12.162 32.877 -NT3 O01 O01 O O 0 -6.227 -9.891 34.539 -NT3 N02 N02 N NSP -1 -5.857 -10.881 33.817 -NT3 C04 C04 C C -1 -6.450 -13.360 33.960 -NT3 N05 N05 N NSP 0 -7.142 -14.135 34.655 -NT3 C06 C06 C C -1 -4.872 -13.504 31.891 -NT3 N07 N07 N NSP 0 -4.510 -14.470 31.186 -NT3 C08 C08 C C -1 -4.302 -10.963 31.794 -NT3 N09 N09 N NSP 0 -3.610 -10.189 31.098 -NT3 C10 C10 C C -1 -6.891 -11.867 31.701 -NT3 N11 N11 N NSP 0 -7.870 -11.677 30.947 -NT3 C12 C12 C C -1 -3.862 -12.456 34.053 -NT3 N13 N13 N NSP 0 -2.887 -12.646 34.813 +NT3 FE2 FE2 FE FE 6.00 -5.422 -12.211 32.921 +NT3 O01 O01 O O 0 -6.354 -10.089 34.729 +NT3 N02 N02 N NSP -1 -5.948 -11.013 33.942 +NT3 C04 C04 C C -1 -6.380 -13.624 33.842 +NT3 N05 N05 N NSP 0 -6.997 -14.534 34.436 +NT3 C06 C06 C C -1 -4.870 -13.467 31.851 +NT3 N07 N07 N NSP 0 -4.474 -14.369 31.082 +NT3 C08 C08 C C -1 -4.369 -11.014 31.816 +NT3 N09 N09 N NSP 0 -3.691 -10.242 31.104 +NT3 C10 C10 C C -1 -6.909 -12.022 31.689 +NT3 N11 N11 N NSP 0 -7.867 -11.900 30.896 +NT3 C12 C12 C C -1 -3.840 -12.616 33.969 +NT3 N13 N13 N NSP 0 -2.821 -12.877 34.644 loop_ _chem_comp_acedrg.comp_id @@ -62,12 +61,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NT3 C10 FE2 SING n 1.94 0.02 1.94 0.02 -NT3 C08 FE2 SING n 1.94 0.05 1.94 0.05 -NT3 C06 FE2 SING n 1.74 0.03 1.74 0.03 -NT3 FE2 C04 SING n 1.94 0.02 1.94 0.02 -NT3 FE2 C12 SING n 1.94 0.02 1.94 0.02 -NT3 FE2 N02 SING n 1.66 0.02 1.66 0.02 +NT3 C10 FE2 SINGLE n 1.94 0.02 1.94 0.02 +NT3 C08 FE2 SINGLE n 1.94 0.05 1.94 0.05 +NT3 C06 FE2 SINGLE n 1.74 0.03 1.74 0.03 +NT3 FE2 C04 SINGLE n 1.94 0.02 1.94 0.02 +NT3 FE2 C12 SINGLE n 1.94 0.02 1.94 0.02 +NT3 FE2 N02 SINGLE n 1.66 0.02 1.66 0.02 NT3 C10 N11 TRIPLE n 1.250 0.0200 1.250 0.0200 NT3 C08 N09 TRIPLE n 1.250 0.0200 1.250 0.0200 NT3 C06 N07 TRIPLE n 1.250 0.0200 1.250 0.0200 @@ -88,35 +87,29 @@ NT3 FE2 C06 N07 180.00 5.0 NT3 FE2 C04 N05 180.00 5.0 NT3 FE2 C12 N13 180.00 5.0 NT3 FE2 N02 O01 180.00 5.0 -NT3 N02 FE2 C04 90.0 5.0 -NT3 N02 FE2 C10 90.0 5.0 -NT3 N02 FE2 C06 180.0 5.0 -NT3 N02 FE2 C08 90.0 5.0 -NT3 N02 FE2 C12 90.0 5.0 -NT3 C04 FE2 C10 90.0 5.0 -NT3 C04 FE2 C06 90.0 5.0 -NT3 C04 FE2 C08 180.0 5.0 -NT3 C04 FE2 C12 90.0 5.0 -NT3 C10 FE2 C06 90.0 5.0 -NT3 C10 FE2 C08 90.0 5.0 -NT3 C10 FE2 C12 180.0 5.0 -NT3 C06 FE2 C08 90.0 5.0 -NT3 C06 FE2 C12 90.0 5.0 -NT3 C08 FE2 C12 90.0 5.0 +NT3 N02 FE2 C04 94.24 2.8 +NT3 N02 FE2 C10 94.24 2.8 +NT3 N02 FE2 C06 180.0 3.9 +NT3 N02 FE2 C08 94.24 2.8 +NT3 N02 FE2 C12 94.24 2.8 +NT3 C04 FE2 C10 89.64 2.06 +NT3 C04 FE2 C06 85.77 2.63 +NT3 C04 FE2 C08 170.81 2.81 +NT3 C04 FE2 C12 89.64 2.06 +NT3 C10 FE2 C06 85.77 2.63 +NT3 C10 FE2 C08 89.64 2.06 +NT3 C10 FE2 C12 170.81 2.81 +NT3 C06 FE2 C08 85.77 2.63 +NT3 C06 FE2 C12 85.77 2.63 +NT3 C08 FE2 C12 89.64 2.06 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NT3 acedrg 290 "dictionary generator" -NT3 acedrg_database 12 "data source" -NT3 rdkit 2019.09.1 "Chemoinformatics tool" -NT3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NT3 servalcat 0.4.62 'optimization tool' +NT3 acedrg 311 'dictionary generator' +NT3 'acedrg_database' 12 'data source' +NT3 rdkit 2019.09.1 'Chemoinformatics tool' +NT3 servalcat 0.4.93 'optimization tool' +NT3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NTE.cif b/n/NTE.cif index 3d3771d5ce..6e0678f234 100644 --- a/n/NTE.cif +++ b/n/NTE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NTE NTE "[3,3'-{7-ethenyl-3,8,13,17-tetramethyl-12-[(E)-2-nitroethenyl]porphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~}dipropanoato(2-)]iron" NON-POLYMER 74 45 . data_comp_NTE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NTE FE FE FE FE 2.00 13.500 2.359 15.019 -NTE N N N NRD5 -1 12.136 1.419 13.803 -NTE O1 O1 O OC -1 6.667 6.832 13.057 -NTE O2 O2 O O 0 8.102 8.208 12.237 -NTE NA NA N NRD5 -1 14.989 3.313 16.050 -NTE NB NB N NRD5 0 12.734 4.184 14.419 -NTE NC NC N NH0 1 7.830 7.155 12.827 -NTE ND ND N NRD5 0 14.405 0.541 15.423 -NTE C1A C1A C CR5 0 15.817 2.732 16.949 -NTE O1A O1A O OC -1 20.851 4.069 19.036 -NTE C1B C1B C CR5 0 13.326 5.390 14.584 -NTE C1C C1C C CR5 0 10.986 1.951 13.328 -NTE C1D C1D C CR5 0 14.157 -0.650 14.827 -NTE O1D O1D O O 0 17.476 -1.669 20.472 -NTE C2A C2A C CR5 0 16.676 3.692 17.444 -NTE O2A O2A O O 0 20.618 1.886 19.252 -NTE C2B C2B C CR5 0 12.462 6.388 14.143 -NTE C2C C2C C CR5 0 10.291 0.983 12.605 -NTE C2D C2D C CR5 0 14.881 -1.630 15.466 -NTE O2D O2D O OC -1 17.070 -3.780 19.977 -NTE C3A C3A C CR5 0 16.347 4.880 16.849 -NTE C3B C3B C CR5 0 11.296 5.761 13.637 -NTE C3C C3C C CR5 0 11.031 -0.227 12.685 -NTE C3D C3D C CR5 0 15.602 -1.020 16.457 -NTE C4A C4A C CR5 0 15.307 4.629 15.985 -NTE C4B C4B C CR5 0 11.471 4.398 13.876 -NTE C4C C4C C CR5 0 12.191 0.095 13.385 -NTE C4D C4D C CR5 0 15.283 0.323 16.429 -NTE CAA CAA C CH2 0 17.772 3.459 18.452 -NTE CAB CAB C C1 0 10.149 6.490 13.125 -NTE CAC CAC C C1 0 10.762 -1.556 12.076 -NTE CAD CAD C CH2 0 16.552 -1.682 17.423 -NTE CBA CBA C CH2 0 19.091 3.024 17.818 -NTE CBB CBB C C1 0 8.854 6.251 13.279 -NTE CBC CBC C C2 0 9.651 -2.195 11.794 -NTE CBD CBD C CH2 0 15.905 -2.112 18.736 -NTE CGA CGA C C 0 20.278 2.990 18.776 -NTE CGD CGD C C 0 16.893 -2.555 19.812 -NTE CHA CHA C C1 0 15.793 1.356 17.230 -NTE CHB CHB C C1 0 14.598 5.531 15.170 -NTE CHC CHC C C1 0 10.640 3.302 13.524 -NTE CHD CHD C C1 0 13.247 -0.773 13.766 -NTE CMA CMA C CH3 0 17.012 6.208 17.105 -NTE CMB CMB C CH3 0 12.704 7.873 14.160 -NTE CMC CMC C CH3 0 8.974 1.167 11.902 -NTE CMD CMD C CH3 0 14.894 -3.103 15.148 -NTE HAA HAA H H 0 17.488 2.769 19.090 -NTE HAAA HAAA H H 0 17.926 4.276 18.974 -NTE HAB HAB H H 0 10.348 7.311 12.720 -NTE HAC HAC H H 0 11.524 -2.094 11.930 -NTE HAD HAD H H 0 17.287 -1.063 17.626 -NTE HADA HADA H H 0 16.963 -2.467 17.002 -NTE HBA HBA H H 0 19.303 3.637 17.078 -NTE HBAA HBAA H H 0 18.974 2.125 17.432 -NTE HBB HBB H H 0 8.600 5.460 13.714 -NTE HBC HBC H H 0 9.691 -3.060 11.419 -NTE HBCA HBCA H H 0 8.816 -1.790 11.953 -NTE HBD HBD H H 0 15.283 -2.854 18.556 -NTE HBDA HBDA H H 0 15.375 -1.360 19.089 -NTE HHA HHA H H 0 16.283 1.079 17.990 -NTE HHB HHB H H 0 14.984 6.391 15.093 -NTE HHC HHC H H 0 9.757 3.536 13.278 -NTE HHD HHD H H 0 13.266 -1.602 13.311 -NTE HMA HMA H H 0 16.883 6.797 16.345 -NTE HMAA HMAA H H 0 17.965 6.082 17.240 -NTE HMAB HMAB H H 0 16.626 6.617 17.896 -NTE HMB HMB H H 0 12.409 8.265 13.322 -NTE HMBA HMBA H H 0 13.649 8.058 14.273 -NTE HMBB HMBB H H 0 12.210 8.275 14.893 -NTE HMC HMC H H 0 8.930 0.580 11.131 -NTE HMCA HMCA H H 0 8.884 2.086 11.603 -NTE HMCB HMCB H H 0 8.248 0.954 12.510 -NTE HMD HMD H H 0 15.802 -3.443 15.187 -NTE HMDA HMDA H H 0 14.544 -3.257 14.257 -NTE HMDB HMDB H H 0 14.345 -3.579 15.792 +NTE FE FE FE FE 2.00 13.374 2.327 15.089 +NTE N N N NRD5 -1 11.961 1.375 13.853 +NTE O1 O1 O OC -1 8.117 9.048 11.893 +NTE O2 O2 O O 0 8.195 7.122 10.943 +NTE NA NA N NRD5 -1 14.872 3.287 16.218 +NTE NB NB N NRD5 1 12.572 4.212 14.574 +NTE NC NC N NH0 1 8.587 7.916 11.806 +NTE ND ND N NRD5 1 14.270 0.456 15.507 +NTE C1A C1A C CR5 0 15.873 2.679 16.903 +NTE O1A O1A O OC -1 20.924 4.010 19.077 +NTE C1B C1B C CR5 0 13.022 5.419 14.990 +NTE C1C C1C C CR5 0 10.982 1.978 13.139 +NTE C1D C1D C CR5 0 13.847 -0.761 15.075 +NTE O1D O1D O O 0 18.267 -2.551 19.960 +NTE C2A C2A C CR5 0 16.627 3.644 17.545 +NTE O2A O2A O O 0 20.775 1.863 18.592 +NTE C2B C2B C CR5 0 12.252 6.432 14.417 +NTE C2C C2C C CR5 0 10.244 1.015 12.448 +NTE C2D C2D C CR5 0 14.682 -1.732 15.581 +NTE O2D O2D O OC -1 17.230 -4.273 19.052 +NTE C3A C3A C CR5 0 16.077 4.858 17.239 +NTE C3B C3B C CR5 0 11.279 5.813 13.580 +NTE C3C C3C C CR5 0 10.812 -0.256 12.738 +NTE C3D C3D C CR5 0 15.628 -1.103 16.342 +NTE C4A C4A C CR5 0 14.991 4.624 16.427 +NTE C4B C4B C CR5 0 11.492 4.442 13.731 +NTE C4C C4C C CR5 0 11.854 0.007 13.628 +NTE C4D C4D C CR5 0 15.360 0.252 16.290 +NTE CAA CAA C CH2 0 17.837 3.400 18.412 +NTE CAB CAB C C1 0 10.208 6.382 12.775 +NTE CAC CAC C C1 0 10.409 -1.625 12.294 +NTE CAD CAD C CH2 0 16.748 -1.763 17.107 +NTE CBA CBA C CH2 0 19.152 3.325 17.640 +NTE CBB CBB C C1 0 9.606 7.566 12.760 +NTE CBC CBC C C2 0 9.336 -2.133 11.729 +NTE CBD CBD C CH2 0 16.397 -2.097 18.555 +NTE CGA CGA C C 0 20.378 3.044 18.503 +NTE CGD CGD C C 0 17.373 -3.047 19.242 +NTE CHA CHA C C1 0 16.069 1.288 16.921 +NTE CHB CHB C C1 0 14.115 5.570 15.865 +NTE CHC CHC C C1 0 10.780 3.371 13.124 +NTE CHD CHD C C1 0 12.732 -0.930 14.234 +NTE CMA CMA C CH3 0 16.575 6.195 17.724 +NTE CMB CMB C CH3 0 12.452 7.912 14.606 +NTE CMC CMC C CH3 0 9.084 1.274 11.525 +NTE CMD CMD C CH3 0 14.589 -3.222 15.366 +NTE HAA HAA H H 0 17.718 2.561 18.909 +NTE HAAA HAAA H H 0 17.911 4.108 19.088 +NTE HAB HAB H H 0 9.897 5.816 12.097 +NTE HAC HAC H H 0 11.070 -2.290 12.406 +NTE HAD HAD H H 0 17.535 -1.175 17.105 +NTE HADA HADA H H 0 17.025 -2.587 16.652 +NTE HBA HBA H H 0 19.290 4.177 17.166 +NTE HBAA HBAA H H 0 19.079 2.616 16.959 +NTE HBB HBB H H 0 9.840 8.192 13.417 +NTE HBC HBC H H 0 9.319 -3.046 11.494 +NTE HBCA HBCA H H 0 8.573 -1.599 11.587 +NTE HBD HBD H H 0 15.499 -2.501 18.577 +NTE HBDA HBDA H H 0 16.358 -1.260 19.072 +NTE HHA HHA H H 0 16.800 1.001 17.448 +NTE HHB HHB H H 0 14.269 6.459 16.147 +NTE HHC HHC H H 0 10.010 3.645 12.650 +NTE HHD HHD H H 0 12.507 -1.831 14.062 +NTE HMA HMA H H 0 16.330 6.891 17.094 +NTE HMAA HMAA H H 0 17.541 6.182 17.807 +NTE HMAB HMAB H H 0 16.181 6.394 18.590 +NTE HMB HMB H H 0 12.180 8.385 13.805 +NTE HMBA HMBA H H 0 13.387 8.104 14.776 +NTE HMBB HMBB H H 0 11.918 8.219 15.358 +NTE HMC HMC H H 0 9.059 0.596 10.832 +NTE HMCA HMCA H H 0 9.180 2.142 11.103 +NTE HMCB HMCB H H 0 8.255 1.250 12.029 +NTE HMD HMD H H 0 15.472 -3.588 15.196 +NTE HMDA HMDA H H 0 14.024 -3.418 14.604 +NTE HMDB HMDB H H 0 14.216 -3.641 16.159 loop_ _chem_comp_acedrg.comp_id @@ -186,10 +185,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NTE N FE SING n 2.04 0.09 2.04 0.09 -NTE FE NA SING n 2.03 0.09 2.03 0.09 -NTE FE NB SING n 2.03 0.09 2.03 0.09 -NTE FE ND SING n 2.03 0.09 2.03 0.09 +NTE N FE SINGLE n 2.04 0.09 2.04 0.09 +NTE FE NA SINGLE n 2.04 0.09 2.04 0.09 +NTE FE NB SINGLE n 2.04 0.09 2.04 0.09 +NTE FE ND SINGLE n 2.04 0.09 2.04 0.09 NTE N C1C SINGLE y 1.350 0.0200 1.350 0.0200 NTE N C4C SINGLE y 1.388 0.0142 1.388 0.0142 NTE O1 NC SINGLE n 1.229 0.0200 1.229 0.0200 @@ -276,145 +275,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NTE C1C N C4C 105.796 3.00 -NTE C1A NA C4A 105.249 3.00 -NTE C1B NB C4B 105.796 3.00 -NTE O1 NC O2 122.857 1.96 -NTE O1 NC CBB 118.572 2.26 -NTE O2 NC CBB 118.572 2.26 -NTE C1D ND C4D 105.249 3.00 -NTE NA C1A C2A 108.743 1.50 -NTE NA C1A CHA 122.751 3.00 -NTE C2A C1A CHA 128.506 3.00 -NTE NB C1B C2B 109.291 1.50 -NTE NB C1B CHB 122.477 3.00 -NTE C2B C1B CHB 128.232 3.00 -NTE N C1C C2C 109.291 1.50 -NTE N C1C CHC 122.477 3.00 -NTE C2C C1C CHC 128.232 3.00 -NTE ND C1D C2D 108.743 1.50 -NTE ND C1D CHD 122.751 3.00 -NTE C2D C1D CHD 128.506 3.00 -NTE C1A C2A C3A 108.632 3.00 -NTE C1A C2A CAA 125.377 3.00 -NTE C3A C2A CAA 125.990 1.50 -NTE C1B C2B C3B 108.186 3.00 -NTE C1B C2B CMB 126.778 1.50 -NTE C3B C2B CMB 125.036 3.00 -NTE C1C C2C C3C 108.186 3.00 -NTE C1C C2C CMC 126.778 1.50 -NTE C3C C2C CMC 125.036 3.00 -NTE C1D C2D C3D 108.632 3.00 -NTE C1D C2D CMD 126.624 1.50 -NTE C3D C2D CMD 124.744 3.00 -NTE C2A C3A C4A 108.632 3.00 -NTE C2A C3A CMA 124.744 3.00 -NTE C4A C3A CMA 126.624 1.50 -NTE C2B C3B C4B 107.432 3.00 -NTE C2B C3B CAB 125.770 3.00 -NTE C4B C3B CAB 126.798 3.00 -NTE C2C C3C C4C 107.432 3.00 -NTE C2C C3C CAC 125.770 3.00 -NTE C4C C3C CAC 126.798 3.00 -NTE C2D C3D C4D 108.632 3.00 -NTE C2D C3D CAD 125.990 1.50 -NTE C4D C3D CAD 125.377 3.00 -NTE NA C4A C3A 108.743 1.50 -NTE NA C4A CHB 122.751 3.00 -NTE C3A C4A CHB 128.506 3.00 -NTE NB C4B C3B 109.294 2.29 -NTE NB C4B CHC 121.757 3.00 -NTE C3B C4B CHC 128.949 3.00 -NTE N C4C C3C 109.294 2.29 -NTE N C4C CHD 121.757 3.00 -NTE C3C C4C CHD 128.949 3.00 -NTE ND C4D C3D 108.743 1.50 -NTE ND C4D CHA 122.751 3.00 -NTE C3D C4D CHA 128.506 3.00 -NTE C2A CAA CBA 113.932 3.00 -NTE C2A CAA HAA 109.001 1.50 -NTE C2A CAA HAAA 109.001 1.50 -NTE CBA CAA HAA 108.631 1.50 -NTE CBA CAA HAAA 108.631 1.50 -NTE HAA CAA HAAA 107.419 2.31 -NTE C3B CAB CBB 126.322 3.00 -NTE C3B CAB HAB 115.752 1.61 -NTE CBB CAB HAB 117.926 3.00 -NTE C3C CAC CBC 127.109 3.00 -NTE C3C CAC HAC 116.019 1.61 -NTE CBC CAC HAC 116.872 2.59 -NTE C3D CAD CBD 113.932 3.00 -NTE C3D CAD HAD 109.001 1.50 -NTE C3D CAD HADA 109.001 1.50 -NTE CBD CAD HAD 108.631 1.50 -NTE CBD CAD HADA 108.631 1.50 -NTE HAD CAD HADA 107.419 2.31 -NTE CAA CBA CGA 114.716 3.00 -NTE CAA CBA HBA 108.790 1.50 -NTE CAA CBA HBAA 108.790 1.50 -NTE CGA CBA HBA 108.586 1.50 -NTE CGA CBA HBAA 108.586 1.50 -NTE HBA CBA HBAA 107.505 1.50 -NTE NC CBB CAB 121.024 1.50 -NTE NC CBB HBB 119.792 1.50 -NTE CAB CBB HBB 119.184 2.21 -NTE CAC CBC HBC 119.970 1.50 -NTE CAC CBC HBCA 119.970 1.50 -NTE HBC CBC HBCA 120.061 1.50 -NTE CAD CBD CGD 114.716 3.00 -NTE CAD CBD HBD 108.790 1.50 -NTE CAD CBD HBDA 108.790 1.50 -NTE CGD CBD HBD 108.586 1.50 -NTE CGD CBD HBDA 108.586 1.50 -NTE HBD CBD HBDA 107.505 1.50 -NTE O1A CGA O2A 124.063 1.82 -NTE O1A CGA CBA 117.968 3.00 -NTE O2A CGA CBA 117.968 3.00 -NTE O1D CGD O2D 124.063 1.82 -NTE O1D CGD CBD 117.968 3.00 -NTE O2D CGD CBD 117.968 3.00 -NTE C1A CHA C4D 124.237 3.00 -NTE C1A CHA HHA 117.882 3.00 -NTE C4D CHA HHA 117.882 3.00 -NTE C1B CHB C4A 124.237 3.00 -NTE C1B CHB HHB 117.882 3.00 -NTE C4A CHB HHB 117.882 3.00 -NTE C1C CHC C4B 124.237 3.00 -NTE C1C CHC HHC 117.882 3.00 -NTE C4B CHC HHC 117.882 3.00 -NTE C1D CHD C4C 124.237 3.00 -NTE C1D CHD HHD 117.882 3.00 -NTE C4C CHD HHD 117.882 3.00 -NTE C3A CMA HMA 109.572 1.50 -NTE C3A CMA HMAA 109.572 1.50 -NTE C3A CMA HMAB 109.572 1.50 -NTE HMA CMA HMAA 109.322 1.87 -NTE HMA CMA HMAB 109.322 1.87 -NTE HMAA CMA HMAB 109.322 1.87 -NTE C2B CMB HMB 109.572 1.50 -NTE C2B CMB HMBA 109.572 1.50 -NTE C2B CMB HMBB 109.572 1.50 -NTE HMB CMB HMBA 109.322 1.87 -NTE HMB CMB HMBB 109.322 1.87 -NTE HMBA CMB HMBB 109.322 1.87 -NTE C2C CMC HMC 109.572 1.50 -NTE C2C CMC HMCA 109.572 1.50 -NTE C2C CMC HMCB 109.572 1.50 -NTE HMC CMC HMCA 109.322 1.87 -NTE HMC CMC HMCB 109.322 1.87 -NTE HMCA CMC HMCB 109.322 1.87 -NTE C2D CMD HMD 109.572 1.50 -NTE C2D CMD HMDA 109.572 1.50 -NTE C2D CMD HMDB 109.572 1.50 -NTE HMD CMD HMDA 109.322 1.87 -NTE HMD CMD HMDB 109.322 1.87 -NTE HMDA CMD HMDB 109.322 1.87 -NTE N FE NB 89.772 6.92 -NTE N FE NA 172.479 12.514 -NTE N FE ND 89.772 6.92 -NTE NB FE NA 89.772 6.92 -NTE NB FE ND 172.479 12.514 -NTE NA FE ND 89.772 6.92 +NTE FE N C1C 127.1020 5.0 +NTE FE N C4C 127.1020 5.0 +NTE FE NA C1A 127.3755 5.0 +NTE FE NA C4A 127.3755 5.0 +NTE FE NB C1B 127.1020 5.0 +NTE FE NB C4B 127.1020 5.0 +NTE FE ND C1D 127.3755 5.0 +NTE FE ND C4D 127.3755 5.0 +NTE C1C N C4C 105.796 3.00 +NTE C1A NA C4A 105.249 3.00 +NTE C1B NB C4B 105.796 3.00 +NTE O1 NC O2 122.857 1.96 +NTE O1 NC CBB 118.572 2.26 +NTE O2 NC CBB 118.572 2.26 +NTE C1D ND C4D 105.249 3.00 +NTE NA C1A C2A 108.743 1.50 +NTE NA C1A CHA 122.751 3.00 +NTE C2A C1A CHA 128.506 3.00 +NTE NB C1B C2B 109.291 1.50 +NTE NB C1B CHB 122.477 3.00 +NTE C2B C1B CHB 128.232 3.00 +NTE N C1C C2C 109.291 1.50 +NTE N C1C CHC 122.477 3.00 +NTE C2C C1C CHC 128.232 3.00 +NTE ND C1D C2D 108.743 1.50 +NTE ND C1D CHD 122.751 3.00 +NTE C2D C1D CHD 128.506 3.00 +NTE C1A C2A C3A 108.632 3.00 +NTE C1A C2A CAA 125.377 3.00 +NTE C3A C2A CAA 125.990 1.50 +NTE C1B C2B C3B 108.186 3.00 +NTE C1B C2B CMB 126.778 1.50 +NTE C3B C2B CMB 125.036 3.00 +NTE C1C C2C C3C 108.186 3.00 +NTE C1C C2C CMC 126.778 1.50 +NTE C3C C2C CMC 125.036 3.00 +NTE C1D C2D C3D 108.632 3.00 +NTE C1D C2D CMD 126.624 1.50 +NTE C3D C2D CMD 124.744 3.00 +NTE C2A C3A C4A 108.632 3.00 +NTE C2A C3A CMA 124.744 3.00 +NTE C4A C3A CMA 126.624 1.50 +NTE C2B C3B C4B 107.432 3.00 +NTE C2B C3B CAB 125.770 3.00 +NTE C4B C3B CAB 126.798 3.00 +NTE C2C C3C C4C 107.432 3.00 +NTE C2C C3C CAC 125.770 3.00 +NTE C4C C3C CAC 126.798 3.00 +NTE C2D C3D C4D 108.632 3.00 +NTE C2D C3D CAD 125.990 1.50 +NTE C4D C3D CAD 125.377 3.00 +NTE NA C4A C3A 108.743 1.50 +NTE NA C4A CHB 122.751 3.00 +NTE C3A C4A CHB 128.506 3.00 +NTE NB C4B C3B 109.294 2.29 +NTE NB C4B CHC 121.757 3.00 +NTE C3B C4B CHC 128.949 3.00 +NTE N C4C C3C 109.294 2.29 +NTE N C4C CHD 121.757 3.00 +NTE C3C C4C CHD 128.949 3.00 +NTE ND C4D C3D 108.743 1.50 +NTE ND C4D CHA 122.751 3.00 +NTE C3D C4D CHA 128.506 3.00 +NTE C2A CAA CBA 113.932 3.00 +NTE C2A CAA HAA 109.001 1.50 +NTE C2A CAA HAAA 109.001 1.50 +NTE CBA CAA HAA 108.631 1.50 +NTE CBA CAA HAAA 108.631 1.50 +NTE HAA CAA HAAA 107.419 2.31 +NTE C3B CAB CBB 126.322 3.00 +NTE C3B CAB HAB 115.752 1.61 +NTE CBB CAB HAB 117.926 3.00 +NTE C3C CAC CBC 127.109 3.00 +NTE C3C CAC HAC 116.019 1.61 +NTE CBC CAC HAC 116.872 2.59 +NTE C3D CAD CBD 113.932 3.00 +NTE C3D CAD HAD 109.001 1.50 +NTE C3D CAD HADA 109.001 1.50 +NTE CBD CAD HAD 108.631 1.50 +NTE CBD CAD HADA 108.631 1.50 +NTE HAD CAD HADA 107.419 2.31 +NTE CAA CBA CGA 114.716 3.00 +NTE CAA CBA HBA 108.790 1.50 +NTE CAA CBA HBAA 108.790 1.50 +NTE CGA CBA HBA 108.586 1.50 +NTE CGA CBA HBAA 108.586 1.50 +NTE HBA CBA HBAA 107.505 1.50 +NTE NC CBB CAB 121.024 1.50 +NTE NC CBB HBB 119.792 1.50 +NTE CAB CBB HBB 119.184 2.21 +NTE CAC CBC HBC 119.970 1.50 +NTE CAC CBC HBCA 119.970 1.50 +NTE HBC CBC HBCA 120.061 1.50 +NTE CAD CBD CGD 114.716 3.00 +NTE CAD CBD HBD 108.790 1.50 +NTE CAD CBD HBDA 108.790 1.50 +NTE CGD CBD HBD 108.586 1.50 +NTE CGD CBD HBDA 108.586 1.50 +NTE HBD CBD HBDA 107.505 1.50 +NTE O1A CGA O2A 124.063 1.82 +NTE O1A CGA CBA 117.968 3.00 +NTE O2A CGA CBA 117.968 3.00 +NTE O1D CGD O2D 124.063 1.82 +NTE O1D CGD CBD 117.968 3.00 +NTE O2D CGD CBD 117.968 3.00 +NTE C1A CHA C4D 124.237 3.00 +NTE C1A CHA HHA 117.882 3.00 +NTE C4D CHA HHA 117.882 3.00 +NTE C1B CHB C4A 124.237 3.00 +NTE C1B CHB HHB 117.882 3.00 +NTE C4A CHB HHB 117.882 3.00 +NTE C1C CHC C4B 124.237 3.00 +NTE C1C CHC HHC 117.882 3.00 +NTE C4B CHC HHC 117.882 3.00 +NTE C1D CHD C4C 124.237 3.00 +NTE C1D CHD HHD 117.882 3.00 +NTE C4C CHD HHD 117.882 3.00 +NTE C3A CMA HMA 109.572 1.50 +NTE C3A CMA HMAA 109.572 1.50 +NTE C3A CMA HMAB 109.572 1.50 +NTE HMA CMA HMAA 109.322 1.87 +NTE HMA CMA HMAB 109.322 1.87 +NTE HMAA CMA HMAB 109.322 1.87 +NTE C2B CMB HMB 109.572 1.50 +NTE C2B CMB HMBA 109.572 1.50 +NTE C2B CMB HMBB 109.572 1.50 +NTE HMB CMB HMBA 109.322 1.87 +NTE HMB CMB HMBB 109.322 1.87 +NTE HMBA CMB HMBB 109.322 1.87 +NTE C2C CMC HMC 109.572 1.50 +NTE C2C CMC HMCA 109.572 1.50 +NTE C2C CMC HMCB 109.572 1.50 +NTE HMC CMC HMCA 109.322 1.87 +NTE HMC CMC HMCB 109.322 1.87 +NTE HMCA CMC HMCB 109.322 1.87 +NTE C2D CMD HMD 109.572 1.50 +NTE C2D CMD HMDA 109.572 1.50 +NTE C2D CMD HMDB 109.572 1.50 +NTE HMD CMD HMDA 109.322 1.87 +NTE HMD CMD HMDB 109.322 1.87 +NTE HMDA CMD HMDB 109.322 1.87 +NTE N FE NB 89.77 6.92 +NTE N FE NA 172.48 12.51 +NTE N FE ND 89.77 6.92 +NTE NB FE NA 89.77 6.92 +NTE NB FE ND 172.48 12.51 +NTE NA FE ND 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -426,80 +433,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NTE const_29 C2C C1C N C4C 0.000 0.0 1 -NTE const_57 C3C C4C N C1C 0.000 0.0 1 -NTE const_31 N C1C C2C C3C 0.000 0.0 1 -NTE const_34 CHC C1C C2C CMC 0.000 0.0 1 -NTE sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -NTE sp2_sp2_80 N C1C CHC HHC 180.000 5.0 2 -NTE const_45 ND C1D C2D C3D 0.000 0.0 1 -NTE const_48 CHD C1D C2D CMD 0.000 0.0 1 -NTE sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -NTE sp2_sp2_84 ND C1D CHD HHD 180.000 5.0 2 -NTE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -NTE const_10 CAA C2A C3A CMA 0.000 0.0 1 -NTE sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -NTE const_21 C1B C2B C3B C4B 0.000 0.0 1 -NTE const_24 CMB C2B C3B CAB 0.000 0.0 1 -NTE sp2_sp3_7 C1B C2B CMB HMB 150.000 20.0 6 -NTE const_35 C1C C2C C3C C4C 0.000 0.0 1 -NTE const_38 CMC C2C C3C CAC 0.000 0.0 1 -NTE sp2_sp3_13 C1C C2C CMC HMC 150.000 20.0 6 -NTE const_49 C1D C2D C3D C4D 0.000 0.0 1 -NTE const_52 CMD C2D C3D CAD 0.000 0.0 1 -NTE sp2_sp3_19 C1D C2D CMD HMD 150.000 20.0 6 -NTE const_11 C2A C3A C4A NA 0.000 0.0 1 -NTE const_14 CMA C3A C4A CHB 0.000 0.0 1 -NTE sp2_sp3_25 C2A C3A CMA HMA 150.000 20.0 6 -NTE const_25 C2B C3B C4B NB 0.000 0.0 1 -NTE const_28 CAB C3B C4B CHC 0.000 0.0 1 -NTE sp2_sp2_85 C2B C3B CAB CBB 180.000 5.0 2 -NTE sp2_sp2_88 C4B C3B CAB HAB 180.000 5.0 2 -NTE const_39 C2C C3C C4C N 0.000 0.0 1 -NTE const_42 CAC C3C C4C CHD 0.000 0.0 1 -NTE sp2_sp2_89 C2C C3C CAC CBC 180.000 5.0 2 -NTE sp2_sp2_92 C4C C3C CAC HAC 180.000 5.0 2 -NTE const_53 C2D C3D C4D ND 0.000 0.0 1 -NTE const_56 CAD C3D C4D CHA 0.000 0.0 1 -NTE sp2_sp3_32 C2D C3D CAD CBD -90.000 20.0 6 -NTE sp2_sp2_93 C3A C4A CHB C1B 180.000 5.0 2 -NTE sp2_sp2_96 NA C4A CHB HHB 180.000 5.0 2 -NTE sp2_sp2_97 C3B C4B CHC C1C 180.000 5.0 2 -NTE sp2_sp2_100 NB C4B CHC HHC 180.000 5.0 2 -NTE sp2_sp2_101 C3C C4C CHD C1D 180.000 5.0 2 -NTE sp2_sp2_104 N C4C CHD HHD 180.000 5.0 2 -NTE sp2_sp2_105 C3D C4D CHA C1A 180.000 5.0 2 -NTE sp2_sp2_108 ND C4D CHA HHA 180.000 5.0 2 -NTE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -NTE sp2_sp2_109 C3B CAB CBB NC 180.000 5.0 2 -NTE sp2_sp2_112 HAB CAB CBB HBB 180.000 5.0 2 -NTE sp2_sp2_113 C3C CAC CBC HBC 180.000 5.0 2 -NTE sp2_sp2_116 HAC CAC CBC HBCA 180.000 5.0 2 -NTE sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -NTE sp2_sp3_38 O1A CGA CBA CAA 120.000 20.0 6 -NTE sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -NTE const_59 C3A C4A NA C1A 0.000 0.0 1 -NTE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -NTE const_61 C3B C4B NB C1B 0.000 0.0 1 -NTE const_15 C2B C1B NB C4B 0.000 0.0 1 -NTE sp2_sp2_63 CAB CBB NC O1 180.000 5.0 2 -NTE sp2_sp2_66 HBB CBB NC O2 180.000 5.0 2 -NTE const_43 C2D C1D ND C4D 0.000 0.0 1 -NTE const_67 C3D C4D ND C1D 0.000 0.0 1 -NTE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -NTE const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -NTE sp2_sp2_69 C2A C1A CHA C4D 180.000 5.0 2 -NTE sp2_sp2_72 NA C1A CHA HHA 180.000 5.0 2 -NTE const_17 NB C1B C2B C3B 0.000 0.0 1 -NTE const_20 CHB C1B C2B CMB 0.000 0.0 1 -NTE sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 -NTE sp2_sp2_76 NB C1B CHB HHB 180.000 5.0 2 +NTE const_0 CHC C1C N C4C 180.000 0.0 1 +NTE const_1 CHD C4C N C1C 180.000 0.0 1 +NTE const_2 CHC C1C C2C CMC 0.000 0.0 1 +NTE sp2_sp2_1 N C1C CHC C4B 0.000 5.0 2 +NTE const_3 CHD C1D C2D CMD 0.000 0.0 1 +NTE sp2_sp2_2 ND C1D CHD C4C 0.000 5.0 2 +NTE const_4 CAA C2A C3A CMA 0.000 0.0 1 +NTE sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +NTE const_5 CMB C2B C3B CAB 0.000 0.0 1 +NTE sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +NTE const_6 CMC C2C C3C CAC 0.000 0.0 1 +NTE sp2_sp3_3 C1C C2C CMC HMC 150.000 20.0 6 +NTE const_7 CMD C2D C3D CAD 0.000 0.0 1 +NTE sp2_sp3_4 C1D C2D CMD HMD 150.000 20.0 6 +NTE const_8 CMA C3A C4A CHB 0.000 0.0 1 +NTE sp2_sp3_5 C2A C3A CMA HMA 150.000 20.0 6 +NTE const_9 CAB C3B C4B CHC 0.000 0.0 1 +NTE sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +NTE const_10 CAC C3C C4C CHD 0.000 0.0 1 +NTE sp2_sp2_4 C2C C3C CAC CBC 180.000 5.0 2 +NTE const_11 CAD C3D C4D CHA 0.000 0.0 1 +NTE sp2_sp3_6 C2D C3D CAD CBD -90.000 20.0 6 +NTE sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +NTE sp2_sp2_6 NB C4B CHC C1C 0.000 5.0 2 +NTE sp2_sp2_7 N C4C CHD C1D 0.000 5.0 2 +NTE sp2_sp2_8 ND C4D CHA C1A 0.000 5.0 2 +NTE sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +NTE sp2_sp2_9 C3B CAB CBB NC 180.000 5.0 2 +NTE sp2_sp2_10 C3C CAC CBC HBC 180.000 5.0 2 +NTE sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +NTE sp2_sp3_7 O1A CGA CBA CAA 120.000 20.0 6 +NTE sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +NTE const_12 CHB C4A NA C1A 180.000 0.0 1 +NTE const_13 CHA C1A NA C4A 180.000 0.0 1 +NTE const_14 CHC C4B NB C1B 180.000 0.0 1 +NTE const_15 CHB C1B NB C4B 180.000 0.0 1 +NTE sp2_sp2_11 CAB CBB NC O1 180.000 5.0 2 +NTE const_16 CHD C1D ND C4D 180.000 0.0 1 +NTE const_17 CHA C4D ND C1D 180.000 0.0 1 +NTE const_18 CHA C1A C2A CAA 0.000 0.0 1 +NTE sp2_sp2_12 NA C1A CHA C4D 0.000 5.0 2 +NTE const_19 CHB C1B C2B CMB 0.000 0.0 1 +NTE sp2_sp2_13 NB C1B CHB C4A 0.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +NTE plan-16 FE 0.060 +NTE plan-16 N 0.060 +NTE plan-16 C1C 0.060 +NTE plan-16 C4C 0.060 +NTE plan-17 FE 0.060 +NTE plan-17 NA 0.060 +NTE plan-17 C1A 0.060 +NTE plan-17 C4A 0.060 +NTE plan-18 FE 0.060 +NTE plan-18 NB 0.060 +NTE plan-18 C1B 0.060 +NTE plan-18 C4B 0.060 +NTE plan-19 FE 0.060 +NTE plan-19 ND 0.060 +NTE plan-19 C1D 0.060 +NTE plan-19 C4D 0.060 NTE plan-1 C1C 0.020 NTE plan-1 C2C 0.020 NTE plan-1 C3C 0.020 @@ -612,14 +610,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NTE acedrg 289 "dictionary generator" -NTE acedrg_database 12 "data source" -NTE rdkit 2019.09.1 "Chemoinformatics tool" -NTE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NTE servalcat 0.4.62 'optimization tool' +NTE acedrg 311 'dictionary generator' +NTE 'acedrg_database' 12 'data source' +NTE rdkit 2019.09.1 'Chemoinformatics tool' +NTE servalcat 0.4.93 'optimization tool' +NTE metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NUF.cif b/n/NUF.cif index f264de9e4a..9b27271bd7 100644 --- a/n/NUF.cif +++ b/n/NUF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NUF NUF "[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]nickel (II)" NON-POLYMER 82 44 . data_comp_NUF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,89 +20,89 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NUF NI1 NI1 NI NI 2.00 21.916 26.793 5.037 -NUF C1 C1 C CR6 0 19.979 25.296 3.732 -NUF F1 F1 F F 0 28.104 26.093 5.640 -NUF N1 N1 N N 0 22.836 25.494 4.080 -NUF O1 O1 O OC -1 20.291 25.946 4.774 -NUF C2 C2 C CR16 0 18.604 25.006 3.486 -NUF F2 F2 F F 0 27.414 23.895 4.265 -NUF N2 N2 N N 0 23.533 27.652 5.432 -NUF O2 O2 O OC -1 21.036 28.036 6.089 -NUF C3 C3 C CR6 0 18.213 24.283 2.368 -NUF N3 N3 N N30 0 15.644 20.584 1.620 -NUF O3 O3 O O 0 16.875 24.031 2.163 -NUF C4 C4 C CR16 0 19.154 23.840 1.454 -NUF N4 N4 N N30 0 17.550 35.162 6.917 -NUF O4 O4 O O 0 19.093 32.306 5.552 -NUF C5 C5 C CR16 0 20.488 24.112 1.674 -NUF C6 C6 C CR6 0 20.931 24.821 2.805 -NUF C7 C7 C C1 0 22.346 25.078 2.974 -NUF C8 C8 C CR6 0 24.206 25.576 4.434 -NUF C9 C9 C CR16 0 25.171 24.614 4.140 -NUF C10 C10 C CR6 0 26.466 24.814 4.550 -NUF C11 C11 C CR6 0 26.819 25.939 5.254 -NUF C12 C12 C CR16 0 25.887 26.896 5.569 -NUF C13 C13 C CR6 0 24.568 26.725 5.156 -NUF C14 C14 C C1 0 23.526 28.873 5.044 -NUF C15 C15 C CR6 0 22.366 29.731 5.189 -NUF C16 C16 C CR16 0 22.440 31.080 4.797 -NUF C17 C17 C CR16 0 21.365 31.935 4.912 -NUF C18 C18 C CR6 0 20.176 31.465 5.444 -NUF C19 C19 C CR16 0 20.056 30.136 5.832 -NUF C20 C20 C CR6 0 21.156 29.237 5.720 -NUF C21 C21 C CH2 0 16.316 22.788 2.620 -NUF C22 C22 C CH2 0 15.755 22.049 1.427 -NUF C23 C23 C CH2 0 16.691 19.787 0.902 -NUF C24 C24 C CH2 0 16.629 18.303 1.254 -NUF C25 C25 C CH2 0 15.235 17.725 1.040 -NUF C26 C26 C CH2 0 14.177 18.552 1.763 -NUF C27 C27 C CH2 0 14.269 20.034 1.403 -NUF C28 C28 C CH2 0 18.902 33.042 6.770 -NUF C29 C29 C CH2 0 17.532 33.689 6.751 -NUF C30 C30 C CH2 0 17.335 35.930 5.648 -NUF C31 C31 C CH2 0 17.530 37.432 5.844 -NUF C32 C32 C CH2 0 16.672 37.973 6.983 -NUF C33 C33 C CH2 0 16.882 37.171 8.263 -NUF C34 C34 C CH2 0 16.694 35.673 8.035 -NUF H2 H2 H H 0 17.960 25.306 4.100 -NUF H4 H4 H H 0 18.887 23.354 0.695 -NUF H5 H5 H H 0 21.125 23.798 1.055 -NUF H7 H7 H H 0 22.930 24.874 2.262 -NUF H9 H9 H H 0 24.936 23.845 3.657 -NUF H12 H12 H H 0 26.132 27.665 6.047 -NUF H14 H14 H H 0 24.308 29.236 4.659 -NUF H16 H16 H H 0 23.249 31.407 4.443 -NUF H17 H17 H H 0 21.442 32.834 4.644 -NUF H19 H19 H H 0 19.246 29.822 6.186 -NUF H21 H21 H H 0 15.607 22.965 3.261 -NUF H21A H21A H H 0 17.001 22.248 3.050 -NUF H22 H22 H H 0 14.868 22.422 1.230 -NUF H22A H22A H H 0 16.330 22.233 0.652 -NUF H23 H23 H H 0 17.573 20.130 1.139 -NUF H23A H23A H H 0 16.577 19.896 -0.061 -NUF H24 H24 H H 0 16.893 18.181 2.192 -NUF H24A H24A H H 0 17.272 17.813 0.697 -NUF H25 H25 H H 0 15.210 16.804 1.372 -NUF H25A H25A H H 0 15.034 17.702 0.081 -NUF H26 H26 H H 0 14.287 18.447 2.732 -NUF H26A H26A H H 0 13.286 18.218 1.524 -NUF H27 H27 H H 0 14.014 20.156 0.469 -NUF H27A H27A H H 0 13.635 20.530 1.953 -NUF H28 H28 H H 0 19.590 33.724 6.850 -NUF H28A H28A H H 0 18.968 32.439 7.530 -NUF H29 H29 H H 0 17.092 33.464 5.902 -NUF H29A H29A H H 0 17.000 33.287 7.471 -NUF H30 H30 H H 0 16.433 35.761 5.316 -NUF H30A H30A H H 0 17.965 35.616 4.973 -NUF H31 H31 H H 0 17.295 37.898 5.013 -NUF H31A H31A H H 0 18.476 37.614 6.032 -NUF H32 H32 H H 0 15.728 37.938 6.727 -NUF H32A H32A H H 0 16.903 38.910 7.146 -NUF H33 H33 H H 0 16.245 37.475 8.944 -NUF H33A H33A H H 0 17.787 37.335 8.607 -NUF H34 H34 H H 0 16.923 35.199 8.856 -NUF H34A H34A H H 0 15.757 35.491 7.835 +NUF NI1 NI1 NI NI 2.00 21.565 27.075 4.893 +NUF C1 C1 C CR6 0 20.004 24.735 4.553 +NUF F1 F1 F F 0 27.916 27.814 5.136 +NUF N1 N1 N N 1 22.821 25.655 4.790 +NUF O1 O1 O OC -1 20.070 25.991 4.740 +NUF C2 C2 C CR16 0 18.722 24.104 4.378 +NUF F2 F2 F F 0 27.672 25.160 4.841 +NUF N2 N2 N N 1 23.058 28.225 5.075 +NUF O2 O2 O OC -1 20.297 28.427 4.944 +NUF C3 C3 C CR6 0 18.601 22.733 4.177 +NUF N3 N3 N N30 0 16.231 19.373 1.963 +NUF O3 O3 O O 0 17.275 22.353 4.030 +NUF C4 C4 C CR16 0 19.746 21.946 4.142 +NUF N4 N4 N N30 0 17.220 36.175 5.755 +NUF O4 O4 O O 0 18.215 32.548 5.640 +NUF C5 C5 C CR16 0 20.980 22.533 4.312 +NUF C6 C6 C CR6 0 21.148 23.915 4.524 +NUF C7 C7 C C1 0 22.498 24.412 4.683 +NUF C8 C8 C CR6 0 24.165 26.123 4.869 +NUF C9 C9 C CR16 0 25.322 25.335 4.809 +NUF C10 C10 C CR6 0 26.557 25.920 4.900 +NUF C11 C11 C CR6 0 26.681 27.274 5.050 +NUF C12 C12 C CR16 0 25.574 28.077 5.114 +NUF C13 C13 C CR6 0 24.294 27.517 5.023 +NUF C14 C14 C C1 0 22.968 29.502 5.221 +NUF C15 C15 C CR6 0 21.729 30.244 5.324 +NUF C16 C16 C CR16 0 21.818 31.626 5.572 +NUF C17 C17 C CR16 0 20.715 32.439 5.697 +NUF C18 C18 C CR6 0 19.441 31.904 5.540 +NUF C19 C19 C CR16 0 19.305 30.539 5.299 +NUF C20 C20 C CR6 0 20.452 29.669 5.177 +NUF C21 C21 C CH2 0 16.855 20.988 3.829 +NUF C22 C22 C CH2 0 16.724 20.720 2.341 +NUF C23 C23 C CH2 0 16.881 18.807 0.735 +NUF C24 C24 C CH2 0 16.458 17.364 0.466 +NUF C25 C25 C CH2 0 14.941 17.214 0.415 +NUF C26 C26 C CH2 0 14.286 17.807 1.658 +NUF C27 C27 C CH2 0 14.737 19.245 1.909 +NUF C28 C28 C CH2 0 18.045 33.862 6.218 +NUF C29 C29 C CH2 0 17.345 34.787 5.248 +NUF C30 C30 C CH2 0 18.003 37.201 4.997 +NUF C31 C31 C CH2 0 17.998 38.559 5.697 +NUF C32 C32 C CH2 0 16.582 39.042 5.997 +NUF C33 C33 C CH2 0 15.776 37.978 6.735 +NUF C34 C34 C CH2 0 15.817 36.630 6.017 +NUF H2 H2 H H 0 17.952 24.640 4.401 +NUF H4 H4 H H 0 19.690 21.018 4.007 +NUF H5 H5 H H 0 21.745 21.984 4.287 +NUF H7 H7 H H 0 23.176 23.765 4.730 +NUF H9 H9 H H 0 25.258 24.408 4.705 +NUF H12 H12 H H 0 25.680 29.000 5.217 +NUF H14 H14 H H 0 23.757 30.007 5.253 +NUF H16 H16 H H 0 22.672 32.011 5.671 +NUF H17 H17 H H 0 20.836 33.356 5.857 +NUF H19 H19 H H 0 18.448 30.168 5.206 +NUF H21 H21 H H 0 15.993 20.854 4.258 +NUF H21A H21A H H 0 17.492 20.370 4.223 +NUF H22 H22 H H 0 16.121 21.397 1.964 +NUF H22A H22A H H 0 17.608 20.864 1.940 +NUF H23 H23 H H 0 17.849 18.832 0.843 +NUF H23A H23A H H 0 16.652 19.360 -0.036 +NUF H24 H24 H H 0 16.820 16.784 1.171 +NUF H24A H24A H H 0 16.841 17.071 -0.388 +NUF H25 H25 H H 0 14.711 16.264 0.348 +NUF H25A H25A H H 0 14.595 17.662 -0.384 +NUF H26 H26 H H 0 14.510 17.256 2.439 +NUF H26A H26A H H 0 13.312 17.789 1.549 +NUF H27 H27 H H 0 14.388 19.820 1.202 +NUF H27A H27A H H 0 14.358 19.549 2.753 +NUF H28 H28 H H 0 18.900 34.246 6.462 +NUF H28A H28A H H 0 17.509 33.782 7.025 +NUF H29 H29 H H 0 17.847 34.787 4.404 +NUF H29A H29A H H 0 16.452 34.421 5.063 +NUF H30 H30 H H 0 17.629 37.297 4.101 +NUF H30A H30A H H 0 18.925 36.898 4.905 +NUF H31 H31 H H 0 18.450 39.217 5.127 +NUF H31A H31A H H 0 18.503 38.493 6.536 +NUF H32 H32 H H 0 16.130 39.271 5.158 +NUF H32A H32A H H 0 16.625 39.854 6.544 +NUF H33 H33 H H 0 14.844 38.274 6.811 +NUF H33A H33A H H 0 16.131 37.872 7.643 +NUF H34 H34 H H 0 15.362 35.966 6.567 +NUF H34A H34A H H 0 15.335 36.697 5.171 loop_ _chem_comp_acedrg.comp_id @@ -202,10 +201,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NUF N1 NI1 SING n 1.86 0.03 1.86 0.03 -NUF O1 NI1 SING n 1.85 0.01 1.85 0.01 -NUF NI1 N2 SING n 1.86 0.03 1.86 0.03 -NUF NI1 O2 SING n 1.85 0.01 1.85 0.01 +NUF N1 NI1 SINGLE n 1.86 0.03 1.86 0.03 +NUF O1 NI1 SINGLE n 1.85 0.01 1.85 0.01 +NUF NI1 N2 SINGLE n 1.86 0.03 1.86 0.03 +NUF NI1 O2 SINGLE n 1.85 0.01 1.85 0.01 NUF C1 O1 SINGLE n 1.259 0.0200 1.259 0.0200 NUF C1 C2 DOUBLE y 1.417 0.0200 1.417 0.0200 NUF C1 C6 SINGLE y 1.406 0.0129 1.406 0.0129 @@ -300,168 +299,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NUF NI1 O1 C1 109.47 5.0 -NUF NI1 O2 C20 109.47 5.0 -NUF O1 C1 C2 121.286 2.94 -NUF O1 C1 C6 121.716 2.77 -NUF C2 C1 C6 116.997 1.50 -NUF C7 N1 C8 120.738 3.00 -NUF C1 C2 C3 120.238 1.50 -NUF C1 C2 H2 119.339 1.50 -NUF C3 C2 H2 120.423 1.50 -NUF C13 N2 C14 120.738 3.00 -NUF C2 C3 O3 119.398 3.00 -NUF C2 C3 C4 120.838 1.50 -NUF O3 C3 C4 119.763 3.00 -NUF C22 N3 C23 110.971 3.00 -NUF C22 N3 C27 110.971 3.00 -NUF C23 N3 C27 110.011 1.67 -NUF C3 O3 C21 117.516 1.50 -NUF C3 C4 C5 119.915 1.50 -NUF C3 C4 H4 120.019 1.50 -NUF C5 C4 H4 120.067 1.50 -NUF C29 N4 C30 110.971 3.00 -NUF C29 N4 C34 110.971 3.00 -NUF C30 N4 C34 110.011 1.67 -NUF C18 O4 C28 117.516 1.50 -NUF C4 C5 C6 122.393 1.50 -NUF C4 C5 H5 118.859 1.50 -NUF C6 C5 H5 118.748 1.50 -NUF C1 C6 C5 119.618 2.74 -NUF C1 C6 C7 120.210 3.00 -NUF C5 C6 C7 120.171 1.50 -NUF N1 C7 C6 121.984 1.50 -NUF N1 C7 H7 119.262 1.79 -NUF C6 C7 H7 118.753 1.73 -NUF N1 C8 C9 121.727 3.00 -NUF N1 C8 C13 119.008 3.00 -NUF C9 C8 C13 119.266 1.50 -NUF C8 C9 C10 119.235 1.50 -NUF C8 C9 H9 119.956 1.50 -NUF C10 C9 H9 120.810 1.50 -NUF F2 C10 C9 119.757 1.50 -NUF F2 C10 C11 118.743 1.50 -NUF C9 C10 C11 121.500 1.50 -NUF F1 C11 C10 118.743 1.50 -NUF F1 C11 C12 119.757 1.50 -NUF C10 C11 C12 121.500 1.50 -NUF C11 C12 C13 119.235 1.50 -NUF C11 C12 H12 120.810 1.50 -NUF C13 C12 H12 119.956 1.50 -NUF N2 C13 C8 119.008 3.00 -NUF N2 C13 C12 121.727 3.00 -NUF C8 C13 C12 119.266 1.50 -NUF N2 C14 C15 121.984 1.50 -NUF N2 C14 H14 119.262 1.79 -NUF C15 C14 H14 118.753 1.73 -NUF C14 C15 C16 120.171 1.50 -NUF C14 C15 C20 120.210 3.00 -NUF C16 C15 C20 119.618 2.74 -NUF C15 C16 C17 122.393 1.50 -NUF C15 C16 H16 118.748 1.50 -NUF C17 C16 H16 118.859 1.50 -NUF C16 C17 C18 119.915 1.50 -NUF C16 C17 H17 120.067 1.50 -NUF C18 C17 H17 120.019 1.50 -NUF O4 C18 C17 119.763 3.00 -NUF O4 C18 C19 119.398 3.00 -NUF C17 C18 C19 120.838 1.50 -NUF C18 C19 C20 120.238 1.50 -NUF C18 C19 H19 120.423 1.50 -NUF C20 C19 H19 119.339 1.50 -NUF O2 C20 C15 121.716 2.77 -NUF O2 C20 C19 121.286 2.94 -NUF C15 C20 C19 116.997 1.50 -NUF O3 C21 C22 108.514 3.00 -NUF O3 C21 H21 109.717 1.50 -NUF O3 C21 H21A 109.717 1.50 -NUF C22 C21 H21 109.965 1.50 -NUF C22 C21 H21A 109.965 1.50 -NUF H21 C21 H21A 108.980 1.50 -NUF N3 C22 C21 113.769 2.82 -NUF N3 C22 H22 108.706 1.50 -NUF N3 C22 H22A 108.706 1.50 -NUF C21 C22 H22 108.524 1.50 -NUF C21 C22 H22A 108.524 1.50 -NUF H22 C22 H22A 107.982 1.50 -NUF N3 C23 C24 111.067 1.50 -NUF N3 C23 H23 109.222 1.50 -NUF N3 C23 H23A 109.222 1.50 -NUF C24 C23 H23 109.570 1.50 -NUF C24 C23 H23A 109.570 1.50 -NUF H23 C23 H23A 108.220 1.50 -NUF C23 C24 C25 111.106 1.50 -NUF C23 C24 H24 109.342 1.50 -NUF C23 C24 H24A 109.342 1.50 -NUF C25 C24 H24 109.441 1.50 -NUF C25 C24 H24A 109.441 1.50 -NUF H24 C24 H24A 107.996 1.76 -NUF C24 C25 C26 110.188 1.50 -NUF C24 C25 H25 109.593 1.50 -NUF C24 C25 H25A 109.593 1.50 -NUF C26 C25 H25 109.593 1.50 -NUF C26 C25 H25A 109.593 1.50 -NUF H25 C25 H25A 108.037 1.50 -NUF C25 C26 C27 111.106 1.50 -NUF C25 C26 H26 109.441 1.50 -NUF C25 C26 H26A 109.441 1.50 -NUF C27 C26 H26 109.342 1.50 -NUF C27 C26 H26A 109.342 1.50 -NUF H26 C26 H26A 107.996 1.76 -NUF N3 C27 C26 111.067 1.50 -NUF N3 C27 H27 109.222 1.50 -NUF N3 C27 H27A 109.222 1.50 -NUF C26 C27 H27 109.570 1.50 -NUF C26 C27 H27A 109.570 1.50 -NUF H27 C27 H27A 108.220 1.50 -NUF O4 C28 C29 108.514 3.00 -NUF O4 C28 H28 109.717 1.50 -NUF O4 C28 H28A 109.717 1.50 -NUF C29 C28 H28 109.965 1.50 -NUF C29 C28 H28A 109.965 1.50 -NUF H28 C28 H28A 108.980 1.50 -NUF N4 C29 C28 113.769 2.82 -NUF N4 C29 H29 108.706 1.50 -NUF N4 C29 H29A 108.706 1.50 -NUF C28 C29 H29 108.524 1.50 -NUF C28 C29 H29A 108.524 1.50 -NUF H29 C29 H29A 107.982 1.50 -NUF N4 C30 C31 111.067 1.50 -NUF N4 C30 H30 109.222 1.50 -NUF N4 C30 H30A 109.222 1.50 -NUF C31 C30 H30 109.570 1.50 -NUF C31 C30 H30A 109.570 1.50 -NUF H30 C30 H30A 108.220 1.50 -NUF C30 C31 C32 111.106 1.50 -NUF C30 C31 H31 109.342 1.50 -NUF C30 C31 H31A 109.342 1.50 -NUF C32 C31 H31 109.441 1.50 -NUF C32 C31 H31A 109.441 1.50 -NUF H31 C31 H31A 107.996 1.76 -NUF C31 C32 C33 110.188 1.50 -NUF C31 C32 H32 109.593 1.50 -NUF C31 C32 H32A 109.593 1.50 -NUF C33 C32 H32 109.593 1.50 -NUF C33 C32 H32A 109.593 1.50 -NUF H32 C32 H32A 108.037 1.50 -NUF C32 C33 C34 111.106 1.50 -NUF C32 C33 H33 109.441 1.50 -NUF C32 C33 H33A 109.441 1.50 -NUF C34 C33 H33 109.342 1.50 -NUF C34 C33 H33A 109.342 1.50 -NUF H33 C33 H33A 107.996 1.76 -NUF N4 C34 C33 111.067 1.50 -NUF N4 C34 H34 109.222 1.50 -NUF N4 C34 H34A 109.222 1.50 -NUF C33 C34 H34 109.570 1.50 -NUF C33 C34 H34A 109.570 1.50 -NUF H34 C34 H34A 108.220 1.50 -NUF O1 NI1 N2 180.0 5.0 -NUF O1 NI1 N1 90.0 5.0 -NUF O1 NI1 O2 90.0 5.0 -NUF N2 NI1 N1 90.0 5.0 -NUF N2 NI1 O2 90.0 5.0 -NUF N1 NI1 O2 180.0 5.0 +NUF NI1 N1 C7 119.6310 5.0 +NUF NI1 N1 C8 119.6310 5.0 +NUF NI1 O1 C1 109.47 5.0 +NUF NI1 N2 C13 119.6310 5.0 +NUF NI1 N2 C14 119.6310 5.0 +NUF NI1 O2 C20 109.47 5.0 +NUF O1 C1 C2 121.286 2.94 +NUF O1 C1 C6 121.716 2.77 +NUF C2 C1 C6 116.997 1.50 +NUF C7 N1 C8 120.738 3.00 +NUF C1 C2 C3 120.238 1.50 +NUF C1 C2 H2 119.339 1.50 +NUF C3 C2 H2 120.423 1.50 +NUF C13 N2 C14 120.738 3.00 +NUF C2 C3 O3 119.398 3.00 +NUF C2 C3 C4 120.838 1.50 +NUF O3 C3 C4 119.763 3.00 +NUF C22 N3 C23 110.971 3.00 +NUF C22 N3 C27 110.971 3.00 +NUF C23 N3 C27 110.011 1.67 +NUF C3 O3 C21 117.516 1.50 +NUF C3 C4 C5 119.915 1.50 +NUF C3 C4 H4 120.019 1.50 +NUF C5 C4 H4 120.067 1.50 +NUF C29 N4 C30 110.971 3.00 +NUF C29 N4 C34 110.971 3.00 +NUF C30 N4 C34 110.011 1.67 +NUF C18 O4 C28 117.516 1.50 +NUF C4 C5 C6 122.393 1.50 +NUF C4 C5 H5 118.859 1.50 +NUF C6 C5 H5 118.748 1.50 +NUF C1 C6 C5 119.618 2.74 +NUF C1 C6 C7 120.210 3.00 +NUF C5 C6 C7 120.171 1.50 +NUF N1 C7 C6 121.984 1.50 +NUF N1 C7 H7 119.262 1.79 +NUF C6 C7 H7 118.753 1.73 +NUF N1 C8 C9 121.727 3.00 +NUF N1 C8 C13 119.008 3.00 +NUF C9 C8 C13 119.266 1.50 +NUF C8 C9 C10 119.235 1.50 +NUF C8 C9 H9 119.956 1.50 +NUF C10 C9 H9 120.810 1.50 +NUF F2 C10 C9 119.757 1.50 +NUF F2 C10 C11 118.743 1.50 +NUF C9 C10 C11 121.500 1.50 +NUF F1 C11 C10 118.743 1.50 +NUF F1 C11 C12 119.757 1.50 +NUF C10 C11 C12 121.500 1.50 +NUF C11 C12 C13 119.235 1.50 +NUF C11 C12 H12 120.810 1.50 +NUF C13 C12 H12 119.956 1.50 +NUF N2 C13 C8 119.008 3.00 +NUF N2 C13 C12 121.727 3.00 +NUF C8 C13 C12 119.266 1.50 +NUF N2 C14 C15 121.984 1.50 +NUF N2 C14 H14 119.262 1.79 +NUF C15 C14 H14 118.753 1.73 +NUF C14 C15 C16 120.171 1.50 +NUF C14 C15 C20 120.210 3.00 +NUF C16 C15 C20 119.618 2.74 +NUF C15 C16 C17 122.393 1.50 +NUF C15 C16 H16 118.748 1.50 +NUF C17 C16 H16 118.859 1.50 +NUF C16 C17 C18 119.915 1.50 +NUF C16 C17 H17 120.067 1.50 +NUF C18 C17 H17 120.019 1.50 +NUF O4 C18 C17 119.763 3.00 +NUF O4 C18 C19 119.398 3.00 +NUF C17 C18 C19 120.838 1.50 +NUF C18 C19 C20 120.238 1.50 +NUF C18 C19 H19 120.423 1.50 +NUF C20 C19 H19 119.339 1.50 +NUF O2 C20 C15 121.716 2.77 +NUF O2 C20 C19 121.286 2.94 +NUF C15 C20 C19 116.997 1.50 +NUF O3 C21 C22 108.514 3.00 +NUF O3 C21 H21 109.717 1.50 +NUF O3 C21 H21A 109.717 1.50 +NUF C22 C21 H21 109.965 1.50 +NUF C22 C21 H21A 109.965 1.50 +NUF H21 C21 H21A 108.980 1.50 +NUF N3 C22 C21 113.769 2.82 +NUF N3 C22 H22 108.706 1.50 +NUF N3 C22 H22A 108.706 1.50 +NUF C21 C22 H22 108.524 1.50 +NUF C21 C22 H22A 108.524 1.50 +NUF H22 C22 H22A 107.982 1.50 +NUF N3 C23 C24 111.067 1.50 +NUF N3 C23 H23 109.222 1.50 +NUF N3 C23 H23A 109.222 1.50 +NUF C24 C23 H23 109.570 1.50 +NUF C24 C23 H23A 109.570 1.50 +NUF H23 C23 H23A 108.220 1.50 +NUF C23 C24 C25 111.106 1.50 +NUF C23 C24 H24 109.342 1.50 +NUF C23 C24 H24A 109.342 1.50 +NUF C25 C24 H24 109.441 1.50 +NUF C25 C24 H24A 109.441 1.50 +NUF H24 C24 H24A 107.996 1.76 +NUF C24 C25 C26 110.188 1.50 +NUF C24 C25 H25 109.593 1.50 +NUF C24 C25 H25A 109.593 1.50 +NUF C26 C25 H25 109.593 1.50 +NUF C26 C25 H25A 109.593 1.50 +NUF H25 C25 H25A 108.037 1.50 +NUF C25 C26 C27 111.106 1.50 +NUF C25 C26 H26 109.441 1.50 +NUF C25 C26 H26A 109.441 1.50 +NUF C27 C26 H26 109.342 1.50 +NUF C27 C26 H26A 109.342 1.50 +NUF H26 C26 H26A 107.996 1.76 +NUF N3 C27 C26 111.067 1.50 +NUF N3 C27 H27 109.222 1.50 +NUF N3 C27 H27A 109.222 1.50 +NUF C26 C27 H27 109.570 1.50 +NUF C26 C27 H27A 109.570 1.50 +NUF H27 C27 H27A 108.220 1.50 +NUF O4 C28 C29 108.514 3.00 +NUF O4 C28 H28 109.717 1.50 +NUF O4 C28 H28A 109.717 1.50 +NUF C29 C28 H28 109.965 1.50 +NUF C29 C28 H28A 109.965 1.50 +NUF H28 C28 H28A 108.980 1.50 +NUF N4 C29 C28 113.769 2.82 +NUF N4 C29 H29 108.706 1.50 +NUF N4 C29 H29A 108.706 1.50 +NUF C28 C29 H29 108.524 1.50 +NUF C28 C29 H29A 108.524 1.50 +NUF H29 C29 H29A 107.982 1.50 +NUF N4 C30 C31 111.067 1.50 +NUF N4 C30 H30 109.222 1.50 +NUF N4 C30 H30A 109.222 1.50 +NUF C31 C30 H30 109.570 1.50 +NUF C31 C30 H30A 109.570 1.50 +NUF H30 C30 H30A 108.220 1.50 +NUF C30 C31 C32 111.106 1.50 +NUF C30 C31 H31 109.342 1.50 +NUF C30 C31 H31A 109.342 1.50 +NUF C32 C31 H31 109.441 1.50 +NUF C32 C31 H31A 109.441 1.50 +NUF H31 C31 H31A 107.996 1.76 +NUF C31 C32 C33 110.188 1.50 +NUF C31 C32 H32 109.593 1.50 +NUF C31 C32 H32A 109.593 1.50 +NUF C33 C32 H32 109.593 1.50 +NUF C33 C32 H32A 109.593 1.50 +NUF H32 C32 H32A 108.037 1.50 +NUF C32 C33 C34 111.106 1.50 +NUF C32 C33 H33 109.441 1.50 +NUF C32 C33 H33A 109.441 1.50 +NUF C34 C33 H33 109.342 1.50 +NUF C34 C33 H33A 109.342 1.50 +NUF H33 C33 H33A 107.996 1.76 +NUF N4 C34 C33 111.067 1.50 +NUF N4 C34 H34 109.222 1.50 +NUF N4 C34 H34A 109.222 1.50 +NUF C33 C34 H34 109.570 1.50 +NUF C33 C34 H34A 109.570 1.50 +NUF H34 C34 H34A 108.220 1.50 +NUF O1 NI1 N1 93.62 2.41 +NUF O1 NI1 O2 85.64 4.25 +NUF O1 NI1 N2 180.0 6.27 +NUF N1 NI1 O2 180.0 6.27 +NUF N1 NI1 N2 87.55 3.63 +NUF O2 NI1 N2 93.62 2.41 loop_ _chem_comp_tor.comp_id @@ -473,70 +476,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NUF const_61 C2 C1 C6 C5 0.000 0.0 1 -NUF const_64 O1 C1 C6 C7 0.000 0.0 1 -NUF const_41 C6 C1 C2 C3 0.000 0.0 1 -NUF const_44 O1 C1 C2 H2 0.000 0.0 1 -NUF sp3_sp3_97 C22 C21 O3 C3 180.000 20.0 3 -NUF const_53 C3 C4 C5 C6 0.000 0.0 1 -NUF const_56 H4 C4 C5 H5 0.000 0.0 1 -NUF sp3_sp3_101 C28 C29 N4 C30 -60.000 10.0 3 -NUF sp3_sp3_44 C31 C30 N4 C29 180.000 10.0 3 -NUF sp3_sp3_107 C33 C34 N4 C29 -60.000 10.0 3 -NUF sp2_sp2_75 C17 C18 O4 C28 180.000 5.0 2 -NUF sp3_sp3_112 C29 C28 O4 C18 180.000 20.0 3 -NUF const_57 C4 C5 C6 C1 0.000 0.0 1 -NUF const_60 H5 C5 C6 C7 0.000 0.0 1 -NUF sp2_sp2_77 C1 C6 C7 N1 180.000 5.0 2 -NUF sp2_sp2_80 C5 C6 C7 H7 180.000 5.0 2 -NUF const_sp2_sp2_1 C13 C8 C9 C10 0.000 0.0 1 -NUF const_sp2_sp2_4 N1 C8 C9 H9 0.000 0.0 1 -NUF const_81 C12 C13 C8 C9 0.000 0.0 1 -NUF const_84 N2 C13 C8 N1 0.000 0.0 1 -NUF const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -NUF const_sp2_sp2_8 F2 C10 C9 H9 0.000 0.0 1 -NUF const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 -NUF const_12 F2 C10 C11 F1 0.000 0.0 1 -NUF const_13 C10 C11 C12 C13 0.000 0.0 1 -NUF const_16 F1 C11 C12 H12 0.000 0.0 1 -NUF const_17 C11 C12 C13 C8 0.000 0.0 1 -NUF const_20 H12 C12 C13 N2 0.000 0.0 1 -NUF sp2_sp2_85 N2 C14 C15 C16 180.000 5.0 2 -NUF sp2_sp2_88 H14 C14 C15 C20 180.000 5.0 2 -NUF const_21 C20 C15 C16 C17 0.000 0.0 1 -NUF const_24 C14 C15 C16 H16 0.000 0.0 1 -NUF const_89 C16 C15 C20 C19 0.000 0.0 1 -NUF const_92 C14 C15 C20 O2 0.000 0.0 1 -NUF const_25 C15 C16 C17 C18 0.000 0.0 1 -NUF const_28 H16 C16 C17 H17 0.000 0.0 1 -NUF const_29 C16 C17 C18 C19 0.000 0.0 1 -NUF const_32 H17 C17 C18 O4 0.000 0.0 1 -NUF const_33 C17 C18 C19 C20 0.000 0.0 1 -NUF const_36 O4 C18 C19 H19 0.000 0.0 1 -NUF const_37 C18 C19 C20 C15 0.000 0.0 1 -NUF const_40 H19 C19 C20 O2 0.000 0.0 1 -NUF sp2_sp2_65 C6 C7 N1 C8 180.000 5.0 2 -NUF sp2_sp2_67 C9 C8 N1 C7 180.000 5.0 2 -NUF sp3_sp3_115 O3 C21 C22 N3 180.000 10.0 3 -NUF sp3_sp3_7 N3 C23 C24 C25 -60.000 10.0 3 -NUF sp3_sp3_16 C23 C24 C25 C26 60.000 10.0 3 -NUF sp3_sp3_25 C24 C25 C26 C27 -60.000 10.0 3 -NUF sp3_sp3_34 C25 C26 C27 N3 60.000 10.0 3 -NUF sp3_sp3_124 O4 C28 C29 N4 180.000 10.0 3 -NUF sp3_sp3_49 N4 C30 C31 C32 -60.000 10.0 3 -NUF sp3_sp3_58 C30 C31 C32 C33 60.000 10.0 3 -NUF sp3_sp3_67 C31 C32 C33 C34 -60.000 10.0 3 -NUF sp3_sp3_76 C32 C33 C34 N4 60.000 10.0 3 -NUF const_45 C1 C2 C3 C4 0.000 0.0 1 -NUF const_48 H2 C2 C3 O3 0.000 0.0 1 -NUF sp2_sp2_69 C8 C13 N2 C14 180.000 5.0 2 -NUF sp2_sp2_71 C15 C14 N2 C13 180.000 5.0 2 -NUF sp2_sp2_73 C2 C3 O3 C21 180.000 5.0 2 -NUF const_49 C2 C3 C4 C5 0.000 0.0 1 -NUF const_52 O3 C3 C4 H4 0.000 0.0 1 -NUF sp3_sp3_86 C21 C22 N3 C23 -60.000 10.0 3 -NUF sp3_sp3_2 C24 C23 N3 C22 180.000 10.0 3 -NUF sp3_sp3_92 C26 C27 N3 C22 -60.000 10.0 3 +NUF const_0 O1 C1 C6 C7 0.000 0.0 1 +NUF const_1 O1 C1 C2 C3 180.000 0.0 1 +NUF sp2_sp3_1 C22 C21 O3 C3 180.000 20.0 3 +NUF const_2 C3 C4 C5 C6 0.000 0.0 1 +NUF sp3_sp3_1 C28 C29 N4 C30 -60.000 10.0 3 +NUF sp3_sp3_2 C31 C30 N4 C29 180.000 10.0 3 +NUF sp3_sp3_3 C33 C34 N4 C29 -60.000 10.0 3 +NUF sp2_sp2_1 C17 C18 O4 C28 180.000 5.0 2 +NUF sp2_sp3_2 C29 C28 O4 C18 180.000 20.0 3 +NUF const_3 C4 C5 C6 C7 180.000 0.0 1 +NUF sp2_sp2_2 C1 C6 C7 N1 180.000 5.0 2 +NUF const_4 N1 C8 C9 C10 180.000 0.0 1 +NUF const_5 N2 C13 C8 N1 0.000 0.0 1 +NUF const_6 F2 C10 C9 C8 180.000 0.0 1 +NUF const_7 F2 C10 C11 F1 0.000 0.0 1 +NUF const_8 F1 C11 C12 C13 180.000 0.0 1 +NUF const_9 C11 C12 C13 N2 180.000 0.0 1 +NUF sp2_sp2_3 N2 C14 C15 C16 180.000 5.0 2 +NUF const_10 C14 C15 C16 C17 180.000 0.0 1 +NUF const_11 C14 C15 C20 O2 0.000 0.0 1 +NUF const_12 C15 C16 C17 C18 0.000 0.0 1 +NUF const_13 C16 C17 C18 O4 180.000 0.0 1 +NUF const_14 O4 C18 C19 C20 180.000 0.0 1 +NUF const_15 C18 C19 C20 O2 180.000 0.0 1 +NUF sp2_sp2_4 C6 C7 N1 C8 180.000 5.0 2 +NUF sp2_sp2_5 C9 C8 N1 C7 180.000 5.0 2 +NUF sp3_sp3_4 O3 C21 C22 N3 180.000 10.0 3 +NUF sp3_sp3_5 N3 C23 C24 C25 -60.000 10.0 3 +NUF sp3_sp3_6 C23 C24 C25 C26 60.000 10.0 3 +NUF sp3_sp3_7 C24 C25 C26 C27 -60.000 10.0 3 +NUF sp3_sp3_8 C25 C26 C27 N3 60.000 10.0 3 +NUF sp3_sp3_9 O4 C28 C29 N4 180.000 10.0 3 +NUF sp3_sp3_10 N4 C30 C31 C32 -60.000 10.0 3 +NUF sp3_sp3_11 C30 C31 C32 C33 60.000 10.0 3 +NUF sp3_sp3_12 C31 C32 C33 C34 -60.000 10.0 3 +NUF sp3_sp3_13 C32 C33 C34 N4 60.000 10.0 3 +NUF const_16 C1 C2 C3 O3 180.000 0.0 1 +NUF sp2_sp2_6 C8 C13 N2 C14 180.000 5.0 2 +NUF sp2_sp2_7 C15 C14 N2 C13 180.000 5.0 2 +NUF sp2_sp2_8 C2 C3 O3 C21 180.000 5.0 2 +NUF const_17 O3 C3 C4 C5 180.000 0.0 1 +NUF sp3_sp3_14 C21 C22 N3 C23 -60.000 10.0 3 +NUF sp3_sp3_15 C24 C23 N3 C22 180.000 10.0 3 +NUF sp3_sp3_16 C26 C27 N3 C22 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -554,6 +537,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +NUF plan-6 NI1 0.060 +NUF plan-6 N1 0.060 +NUF plan-6 C7 0.060 +NUF plan-6 C8 0.060 +NUF plan-7 NI1 0.060 +NUF plan-7 N2 0.060 +NUF plan-7 C13 0.060 +NUF plan-7 C14 0.060 NUF plan-1 C1 0.020 NUF plan-1 C2 0.020 NUF plan-1 C3 0.020 @@ -640,14 +631,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NUF acedrg 290 "dictionary generator" -NUF acedrg_database 12 "data source" -NUF rdkit 2019.09.1 "Chemoinformatics tool" -NUF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NUF servalcat 0.4.62 'optimization tool' +NUF acedrg 311 'dictionary generator' +NUF 'acedrg_database' 12 'data source' +NUF rdkit 2019.09.1 'Chemoinformatics tool' +NUF servalcat 0.4.93 'optimization tool' +NUF metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NUI.cif b/n/NUI.cif index 2ff85ab8fb..0e04e995d9 100644 --- a/n/NUI.cif +++ b/n/NUI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NUI NUI . NON-POLYMER 116 64 . data_comp_NUI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,126 +20,126 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NUI FE25 FE25 FE FE 7.00 -31.365 -40.964 -5.672 -NUI FE27 FE27 FE FE 7.00 -33.697 -40.928 -4.972 -NUI FE34 FE34 FE FE 7.00 -31.650 -41.613 -3.151 -NUI FE65 FE65 FE FE 7.00 -32.087 -39.359 -3.771 -NUI C10 C10 C CH2 0 -30.801 -33.241 -14.262 -NUI C13 C13 C C 0 -32.220 -35.977 -13.010 -NUI C17 C17 C C 0 -33.698 -36.763 -10.138 -NUI C20 C20 C CR6 0 -33.590 -39.229 -9.604 -NUI C21 C21 C CR16 0 -32.555 -40.160 -9.528 -NUI C22 C22 C CR6 0 -32.701 -41.340 -8.811 -NUI O01 O01 O O 0 -26.629 -29.060 -17.506 -NUI C02 C02 C CR5 0 -27.100 -29.292 -16.383 -NUI N03 N03 N NH1 0 -27.411 -30.505 -15.890 -NUI C04 C04 C CH1 0 -27.870 -30.472 -14.517 -NUI C05 C05 C CH1 0 -27.993 -28.947 -14.257 -NUI C06 C06 C CH2 0 -29.469 -28.576 -14.098 -NUI S07 S07 S S2 0 -30.416 -29.877 -14.881 -NUI C08 C08 C CH1 0 -29.267 -31.129 -14.232 -NUI C09 C09 C CH2 0 -29.544 -32.531 -14.783 -NUI C11 C11 C CH2 0 -31.021 -34.655 -14.822 -NUI C12 C12 C CH2 0 -32.303 -35.369 -14.394 -NUI O14 O14 O O 0 -31.625 -37.051 -12.834 -NUI N15 N15 N NH1 0 -32.794 -35.315 -11.997 -NUI C16 C16 C CH2 0 -32.728 -35.683 -10.583 -NUI O18 O18 O O 0 -34.718 -36.418 -9.548 -NUI N19 N19 N NH1 0 -33.299 -38.052 -10.346 -NUI C23 C23 C CH2 0 -31.564 -42.330 -8.753 -NUI S24 S24 S S1 -1 -30.331 -41.699 -7.590 -NUI S26 S26 S S -2 -32.683 -39.119 -5.932 -NUI S28 S28 S S1 -1 -35.898 -41.101 -5.647 -NUI C29 C29 C CH2 0 -36.213 -40.951 -7.424 -NUI C30 C30 C CR6 0 -34.935 -40.656 -8.174 -NUI C31 C31 C CR16 0 -33.895 -41.577 -8.144 -NUI C32 C32 C CR16 0 -34.768 -39.476 -8.896 -NUI S33 S33 S S -2 -32.425 -42.839 -4.937 -NUI S35 S35 S S1 -1 -30.588 -42.674 -1.358 -NUI C36 C36 C CH2 0 -29.495 -41.749 -0.230 -NUI C37 C37 C CR6 0 -29.763 -40.261 -0.050 -NUI C38 C38 C CR16 0 -30.910 -39.657 -0.550 -NUI C39 C39 C CR6 0 -31.157 -38.303 -0.387 -NUI C40 C40 C CR16 0 -30.232 -37.534 0.302 -NUI C41 C41 C CR6 0 -29.053 -38.096 0.791 -NUI N42 N42 N NH1 0 -28.160 -37.271 1.528 -NUI C43 C43 C C 0 -27.925 -35.927 1.379 -NUI O44 O44 O O 0 -28.075 -35.305 0.331 -NUI C45 C45 C CH2 0 -27.636 -35.071 2.598 -NUI N46 N46 N NH1 0 -27.563 -35.693 3.920 -NUI C47 C47 C C 0 -28.604 -35.925 4.728 -NUI O48 O48 O O 0 -29.766 -35.979 4.291 -NUI C49 C49 C CH2 0 -28.333 -36.044 6.214 -NUI C50 C50 C CH2 0 -29.036 -34.976 7.055 -NUI C51 C51 C CH2 0 -28.497 -33.539 6.947 -NUI C52 C52 C CH2 0 -29.198 -32.529 7.866 -NUI C53 C53 C CH1 0 -28.818 -31.054 7.701 -NUI S54 S54 S S2 0 -27.142 -30.676 8.298 -NUI C55 C55 C CH2 0 -27.438 -28.927 8.062 -NUI C56 C56 C CH1 0 -28.874 -28.661 8.517 -NUI N57 N57 N NH1 0 -28.971 -28.305 9.916 -NUI C58 C58 C CR5 0 -29.575 -29.247 10.664 -NUI O59 O59 O O 0 -29.741 -29.207 11.892 -NUI N60 N60 N NH1 0 -29.973 -30.235 9.842 -NUI C61 C61 C CH1 0 -29.690 -29.979 8.445 -NUI C62 C62 C CR16 0 -28.857 -39.472 0.657 -NUI C63 C63 C CH2 0 -32.404 -37.673 -0.956 -NUI S64 S64 S S1 -1 -32.124 -37.344 -2.708 -NUI S66 S66 S S -2 -30.009 -40.275 -3.978 -NUI S67 S67 S S -2 -33.688 -40.615 -2.733 -NUI N68 N68 N NH1 0 -27.385 -28.377 -15.439 -NUI H1 H1 H H 0 -31.588 -32.694 -14.479 -NUI H2 H2 H H 0 -30.750 -33.301 -13.282 -NUI H3 H3 H H 0 -31.751 -39.989 -9.984 -NUI H4 H4 H H 0 -27.313 -31.222 -16.360 -NUI H5 H5 H H 0 -27.183 -30.864 -13.928 -NUI H6 H6 H H 0 -27.482 -28.688 -13.453 -NUI H7 H7 H H 0 -29.654 -27.705 -14.532 -NUI H8 H8 H H 0 -29.705 -28.506 -13.139 -NUI H9 H9 H H 0 -29.386 -31.166 -13.239 -NUI H10 H10 H H 0 -29.612 -32.466 -15.760 -NUI H11 H11 H H 0 -28.768 -33.098 -14.585 -NUI H12 H12 H H 0 -30.254 -35.210 -14.560 -NUI H13 H13 H H 0 -31.013 -34.600 -15.803 -NUI H14 H14 H H 0 -33.053 -34.737 -14.429 -NUI H15 H15 H H 0 -32.492 -36.085 -15.038 -NUI H16 H16 H H 0 -33.242 -34.569 -12.171 -NUI H17 H17 H H 0 -31.817 -35.985 -10.375 -NUI H18 H18 H H 0 -32.894 -34.880 -10.041 -NUI H19 H19 H H 0 -32.639 -38.138 -10.925 -NUI H20 H20 H H 0 -31.160 -42.424 -9.632 -NUI H21 H21 H H 0 -31.885 -43.194 -8.445 -NUI H22 H22 H H 0 -36.855 -40.236 -7.570 -NUI H23 H23 H H 0 -36.591 -41.785 -7.747 -NUI H24 H24 H H 0 -33.996 -42.375 -7.644 -NUI H25 H25 H H 0 -35.469 -38.850 -8.939 -NUI H26 H26 H H 0 -28.583 -41.858 -0.547 -NUI H27 H27 H H 0 -29.542 -42.173 0.642 -NUI H28 H28 H H 0 -31.538 -40.175 -1.017 -NUI H29 H29 H H 0 -30.388 -36.615 0.416 -NUI H30 H30 H H 0 -27.702 -37.689 2.154 -NUI H31 H31 H H 0 -28.328 -34.373 2.632 -NUI H32 H32 H H 0 -26.789 -34.603 2.435 -NUI H33 H33 H H 0 -26.741 -35.841 4.220 -NUI H34 H34 H H 0 -27.366 -35.989 6.376 -NUI H35 H35 H H 0 -28.632 -36.928 6.518 -NUI H36 H36 H H 0 -28.993 -35.250 7.997 -NUI H37 H37 H H 0 -29.986 -34.963 6.803 -NUI H38 H38 H H 0 -28.589 -33.243 6.014 -NUI H39 H39 H H 0 -27.538 -33.548 7.158 -NUI H40 H40 H H 0 -29.017 -32.786 8.794 -NUI H41 H41 H H 0 -30.166 -32.610 7.728 -NUI H42 H42 H H 0 -28.848 -30.842 6.723 -NUI H43 H43 H H 0 -27.329 -28.683 7.108 -NUI H44 H44 H H 0 -26.801 -28.392 8.598 -NUI H45 H45 H H 0 -29.291 -27.962 7.959 -NUI H46 H46 H H 0 -28.666 -27.573 10.256 -NUI H47 H47 H H 0 -30.377 -30.936 10.143 -NUI H48 H48 H H 0 -30.535 -29.831 7.957 -NUI H49 H49 H H 0 -28.066 -39.854 0.995 -NUI H50 H50 H H 0 -32.596 -36.837 -0.499 -NUI H51 H51 H H 0 -33.157 -38.278 -0.858 -NUI H52 H52 H H 0 -27.230 -27.535 -15.552 +NUI FE25 FE25 FE FE 7.00 -31.266 -40.523 -6.217 +NUI FE27 FE27 FE FE 7.00 -34.199 -41.159 -4.816 +NUI FE65 FE65 FE FE 7.00 -32.271 -38.618 -3.507 +NUI FE34 FE34 FE FE 7.00 -31.351 -41.767 -3.048 +NUI C10 C10 C CH2 0 -30.964 -32.885 -14.280 +NUI C13 C13 C C 0 -32.633 -35.348 -12.861 +NUI C17 C17 C C 0 -34.199 -36.760 -10.157 +NUI C20 C20 C CR6 0 -33.799 -39.133 -9.332 +NUI C21 C21 C CR16 0 -32.827 -40.134 -9.379 +NUI C22 C22 C CR6 0 -33.055 -41.389 -8.827 +NUI O01 O01 O O 0 -26.522 -29.431 -17.902 +NUI C02 C02 C CR5 0 -26.824 -29.676 -16.724 +NUI N03 N03 N NH1 0 -27.288 -30.848 -16.254 +NUI C04 C04 C CH1 0 -27.518 -30.851 -14.824 +NUI C05 C05 C CH1 0 -27.214 -29.377 -14.443 +NUI C06 C06 C CH2 0 -28.492 -28.709 -13.936 +NUI S07 S07 S S2 0 -29.858 -29.622 -14.643 +NUI C08 C08 C CH1 0 -28.978 -31.187 -14.351 +NUI C09 C09 C CH2 0 -29.691 -32.390 -14.979 +NUI C11 C11 C CH2 0 -31.563 -34.168 -14.878 +NUI C12 C12 C CH2 0 -32.840 -34.706 -14.220 +NUI O14 O14 O O 0 -31.699 -36.147 -12.668 +NUI N15 N15 N NH1 0 -33.519 -35.061 -11.897 +NUI C16 C16 C CH2 0 -33.459 -35.478 -10.495 +NUI O18 O18 O O 0 -35.426 -36.714 -10.171 +NUI N19 N19 N NH1 0 -33.445 -37.882 -9.914 +NUI C23 C23 C CH2 0 -31.988 -42.454 -8.910 +NUI S24 S24 S S1 -1 -30.613 -42.020 -7.823 +NUI S26 S26 S S -2 -33.088 -39.328 -5.543 +NUI S28 S28 S S1 -1 -36.328 -41.248 -5.652 +NUI C29 C29 C CH2 0 -36.559 -40.964 -7.425 +NUI C30 C30 C CR6 0 -35.249 -40.655 -8.113 +NUI C31 C31 C CR16 0 -34.270 -41.635 -8.200 +NUI C32 C32 C CR16 0 -35.004 -39.406 -8.679 +NUI S33 S33 S S -2 -32.226 -42.272 -5.104 +NUI S35 S35 S S1 -1 -29.819 -42.359 -1.450 +NUI C36 C36 C CH2 0 -28.673 -41.008 -1.074 +NUI C37 C37 C CR6 0 -29.293 -39.998 -0.131 +NUI C38 C38 C CR16 0 -30.422 -39.291 -0.524 +NUI C39 C39 C CR6 0 -31.034 -38.359 0.308 +NUI C40 C40 C CR16 0 -30.481 -38.137 1.566 +NUI C41 C41 C CR6 0 -29.299 -38.765 1.951 +NUI N42 N42 N NH1 0 -28.800 -38.562 3.263 +NUI C43 C43 C C 0 -27.524 -38.447 3.715 +NUI O44 O44 O O 0 -27.116 -38.952 4.756 +NUI C45 C45 C CH2 0 -26.670 -37.350 3.105 +NUI N46 N46 N NH1 0 -26.141 -36.410 4.099 +NUI C47 C47 C C 0 -26.850 -35.709 4.996 +NUI O48 O48 O O 0 -28.096 -35.680 4.961 +NUI C49 C49 C CH2 0 -26.066 -35.003 6.087 +NUI C50 C50 C CH2 0 -26.914 -34.238 7.120 +NUI C51 C51 C CH2 0 -27.529 -32.908 6.648 +NUI C52 C52 C CH2 0 -28.706 -32.383 7.480 +NUI C53 C53 C CH1 0 -29.396 -31.129 6.931 +NUI S54 S54 S S2 0 -28.419 -29.625 7.234 +NUI C55 C55 C CH2 0 -29.750 -28.623 6.585 +NUI C56 C56 C CH1 0 -31.052 -29.235 7.104 +NUI N57 N57 N NH1 0 -31.491 -28.662 8.357 +NUI C58 C58 C CR5 0 -31.387 -29.512 9.394 +NUI O59 O59 O O 0 -31.643 -29.252 10.579 +NUI N60 N60 N NH1 0 -30.957 -30.696 8.919 +NUI C61 C61 C CH1 0 -30.807 -30.720 7.479 +NUI C62 C62 C CR16 0 -28.748 -39.742 1.123 +NUI C63 C63 C CH2 0 -32.266 -37.570 -0.104 +NUI S64 S64 S S1 -1 -33.268 -38.248 -1.457 +NUI S66 S66 S S -2 -30.517 -39.967 -4.151 +NUI S67 S67 S S -2 -33.262 -40.557 -2.826 +NUI N68 N68 N NH1 0 -26.739 -28.819 -15.691 +NUI H1 H1 H H 0 -31.643 -32.176 -14.318 +NUI H2 H2 H H 0 -30.766 -33.048 -13.331 +NUI H3 H3 H H 0 -32.009 -39.958 -9.809 +NUI H4 H4 H H 0 -27.415 -31.525 -16.775 +NUI H5 H5 H H 0 -26.872 -31.456 -14.386 +NUI H6 H6 H H 0 -26.504 -29.333 -13.759 +NUI H7 H7 H H 0 -28.524 -27.762 -14.221 +NUI H8 H8 H H 0 -28.529 -28.742 -12.947 +NUI H9 H9 H H 0 -28.946 -31.337 -13.362 +NUI H10 H10 H H 0 -29.921 -32.157 -15.903 +NUI H11 H11 H H 0 -29.054 -33.135 -15.019 +NUI H12 H12 H H 0 -30.877 -34.870 -14.846 +NUI H13 H13 H H 0 -31.755 -34.000 -15.827 +NUI H14 H14 H H 0 -33.482 -33.968 -14.134 +NUI H15 H15 H H 0 -33.240 -35.372 -14.820 +NUI H16 H16 H H 0 -34.234 -34.578 -12.106 +NUI H17 H17 H H 0 -32.519 -35.575 -10.229 +NUI H18 H18 H H 0 -33.836 -34.759 -9.942 +NUI H19 H19 H H 0 -32.604 -37.827 -10.175 +NUI H20 H20 H H 0 -31.663 -42.520 -9.823 +NUI H21 H21 H H 0 -32.351 -43.313 -8.636 +NUI H22 H22 H H 0 -37.177 -40.224 -7.545 +NUI H23 H23 H H 0 -36.949 -41.761 -7.821 +NUI H24 H24 H H 0 -34.431 -42.486 -7.818 +NUI H25 H25 H H 0 -35.661 -38.737 -8.629 +NUI H26 H26 H H 0 -28.430 -40.566 -1.903 +NUI H27 H27 H H 0 -27.871 -41.383 -0.673 +NUI H28 H28 H H 0 -30.789 -39.463 -1.372 +NUI H29 H29 H H 0 -30.857 -37.490 2.135 +NUI H30 H30 H H 0 -29.410 -38.509 3.896 +NUI H31 H31 H H 0 -27.209 -36.853 2.450 +NUI H32 H32 H H 0 -25.922 -37.765 2.623 +NUI H33 H33 H H 0 -25.260 -36.297 4.086 +NUI H34 H34 H H 0 -25.441 -34.374 5.665 +NUI H35 H35 H H 0 -25.529 -35.671 6.563 +NUI H36 H36 H H 0 -26.349 -34.047 7.901 +NUI H37 H37 H H 0 -27.636 -34.829 7.429 +NUI H38 H38 H H 0 -27.827 -33.020 5.717 +NUI H39 H39 H H 0 -26.820 -32.229 6.641 +NUI H40 H40 H H 0 -28.382 -32.187 8.384 +NUI H41 H41 H H 0 -29.374 -33.097 7.557 +NUI H42 H42 H H 0 -29.481 -31.242 5.940 +NUI H43 H43 H H 0 -29.737 -28.629 5.595 +NUI H44 H44 H H 0 -29.661 -27.687 6.895 +NUI H45 H45 H H 0 -31.766 -29.159 6.426 +NUI H46 H46 H H 0 -31.793 -27.859 8.448 +NUI H47 H47 H H 0 -30.803 -31.365 9.441 +NUI H48 H48 H H 0 -31.505 -31.293 7.082 +NUI H49 H49 H H 0 -27.979 -40.205 1.408 +NUI H50 H50 H H 0 -31.983 -36.677 -0.362 +NUI H51 H51 H H 0 -32.844 -37.473 0.671 +NUI H52 H52 H H 0 -26.429 -28.019 -15.781 loop_ _chem_comp_acedrg.comp_id @@ -273,22 +272,22 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NUI S24 FE25 SING n 2.28 0.04 2.28 0.04 -NUI FE25 S26 SING n 2.27 0.04 2.27 0.04 -NUI FE25 S33 SING n 2.28 0.04 2.28 0.04 -NUI FE25 S66 SING n 2.28 0.04 2.28 0.04 -NUI S26 FE27 SING n 2.27 0.04 2.27 0.04 -NUI S26 FE65 SING n 2.28 0.04 2.28 0.04 -NUI FE27 S28 SING n 2.28 0.04 2.28 0.04 -NUI FE27 S33 SING n 2.28 0.04 2.28 0.04 -NUI FE27 S67 SING n 2.28 0.04 2.28 0.04 -NUI S33 FE34 SING n 2.28 0.04 2.28 0.04 -NUI FE34 S35 SING n 2.28 0.04 2.28 0.04 -NUI FE34 S66 SING n 2.27 0.04 2.27 0.04 -NUI FE34 S67 SING n 2.28 0.04 2.28 0.04 -NUI S64 FE65 SING n 2.28 0.04 2.28 0.04 -NUI FE65 S66 SING n 2.27 0.04 2.27 0.04 -NUI FE65 S67 SING n 2.28 0.04 2.28 0.04 +NUI S24 FE25 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE25 S26 SINGLE n 2.27 0.04 2.27 0.04 +NUI FE25 S33 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE25 S66 SINGLE n 2.28 0.04 2.28 0.04 +NUI S26 FE27 SINGLE n 2.28 0.04 2.28 0.04 +NUI S26 FE65 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE27 S28 SINGLE n 2.27 0.04 2.27 0.04 +NUI FE27 S33 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE27 S67 SINGLE n 2.28 0.04 2.28 0.04 +NUI S33 FE34 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE34 S35 SINGLE n 2.27 0.04 2.27 0.04 +NUI FE34 S66 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE34 S67 SINGLE n 2.28 0.04 2.28 0.04 +NUI S64 FE65 SINGLE n 2.27 0.04 2.27 0.04 +NUI FE65 S66 SINGLE n 2.28 0.04 2.28 0.04 +NUI FE65 S67 SINGLE n 2.28 0.04 2.28 0.04 NUI C10 C09 SINGLE n 1.530 0.0100 1.530 0.0100 NUI C10 C11 SINGLE n 1.521 0.0200 1.521 0.0200 NUI C13 C12 SINGLE n 1.510 0.0100 1.510 0.0100 @@ -413,246 +412,258 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NUI FE25 S24 C23 109.47 5.0 -NUI FE27 S28 C29 109.47 5.0 -NUI FE65 S64 C63 109.47 5.0 -NUI FE34 S35 C36 109.47 5.0 -NUI C09 C10 C11 112.579 3.00 -NUI C09 C10 H1 109.093 1.50 -NUI C09 C10 H2 109.093 1.50 -NUI C11 C10 H1 108.661 1.50 -NUI C11 C10 H2 108.661 1.50 -NUI H1 C10 H2 107.572 1.94 -NUI C12 C13 O14 121.605 1.50 -NUI C12 C13 N15 116.724 2.00 -NUI O14 C13 N15 121.672 1.50 -NUI C16 C17 O18 120.281 2.98 -NUI C16 C17 N19 115.122 1.94 -NUI O18 C17 N19 124.597 1.50 -NUI C21 C20 N19 120.159 3.00 -NUI C21 C20 C32 119.682 1.50 -NUI N19 C20 C32 120.159 3.00 -NUI C20 C21 C22 120.619 1.50 -NUI C20 C21 H3 119.213 1.50 -NUI C22 C21 H3 120.168 1.50 -NUI C21 C22 C23 120.551 2.16 -NUI C21 C22 C31 118.898 1.50 -NUI C23 C22 C31 120.551 2.16 -NUI O01 C02 N03 125.896 1.55 -NUI O01 C02 N68 125.896 1.55 -NUI N03 C02 N68 108.208 1.50 -NUI C02 N03 C04 113.758 1.58 -NUI C02 N03 H4 121.984 3.00 -NUI C04 N03 H4 124.258 3.00 -NUI N03 C04 C05 102.833 1.50 -NUI N03 C04 C08 114.000 3.00 -NUI N03 C04 H5 110.185 1.50 -NUI C05 C04 C08 108.461 1.50 -NUI C05 C04 H5 110.728 1.50 -NUI C08 C04 H5 110.742 1.50 -NUI C04 C05 C06 108.476 3.00 -NUI C04 C05 N68 102.833 1.50 -NUI C04 C05 H6 110.728 1.50 -NUI C06 C05 N68 114.000 3.00 -NUI C06 C05 H6 110.608 1.50 -NUI N68 C05 H6 110.185 1.50 -NUI C05 C06 S07 106.405 3.00 -NUI C05 C06 H7 110.391 1.50 -NUI C05 C06 H8 110.391 1.50 -NUI S07 C06 H7 110.460 1.50 -NUI S07 C06 H8 110.460 1.50 -NUI H7 C06 H8 108.555 1.50 -NUI C06 S07 C08 89.912 3.00 -NUI C04 C08 S07 104.439 3.00 -NUI C04 C08 C09 115.638 3.00 -NUI C04 C08 H9 108.008 1.50 -NUI S07 C08 C09 112.468 3.00 -NUI S07 C08 H9 107.905 1.50 -NUI C09 C08 H9 107.958 1.50 -NUI C10 C09 C08 114.367 3.00 -NUI C10 C09 H10 108.645 1.50 -NUI C10 C09 H11 108.645 1.50 -NUI C08 C09 H10 108.636 1.50 -NUI C08 C09 H11 108.636 1.50 -NUI H10 C09 H11 107.591 1.50 -NUI C10 C11 C12 113.986 3.00 -NUI C10 C11 H12 108.606 1.80 -NUI C10 C11 H13 108.606 1.80 -NUI C12 C11 H12 108.843 1.50 -NUI C12 C11 H13 108.843 1.50 -NUI H12 C11 H13 107.566 1.82 -NUI C13 C12 C11 112.779 1.69 -NUI C13 C12 H14 108.933 1.50 -NUI C13 C12 H15 108.933 1.50 -NUI C11 C12 H14 108.951 1.50 -NUI C11 C12 H15 108.951 1.50 -NUI H14 C12 H15 107.827 1.56 -NUI C13 N15 C16 122.675 3.00 -NUI C13 N15 H16 117.874 3.00 -NUI C16 N15 H16 119.451 3.00 -NUI C17 C16 N15 115.234 3.00 -NUI C17 C16 H17 108.647 1.50 -NUI C17 C16 H18 108.647 1.50 -NUI N15 C16 H17 109.295 1.50 -NUI N15 C16 H18 109.295 1.50 -NUI H17 C16 H18 107.977 1.96 -NUI C17 N19 C20 128.034 1.50 -NUI C17 N19 H19 116.115 3.00 -NUI C20 N19 H19 115.851 3.00 -NUI C22 C23 S24 109.150 3.00 -NUI C22 C23 H20 109.577 1.50 -NUI C22 C23 H21 109.577 1.50 -NUI S24 C23 H20 109.084 1.50 -NUI S24 C23 H21 109.084 1.50 -NUI H20 C23 H21 109.363 2.15 -NUI S28 C29 C30 109.150 3.00 -NUI S28 C29 H22 109.084 1.50 -NUI S28 C29 H23 109.084 1.50 -NUI C30 C29 H22 109.577 1.50 -NUI C30 C29 H23 109.577 1.50 -NUI H22 C29 H23 109.363 2.15 -NUI C29 C30 C31 120.551 2.16 -NUI C29 C30 C32 120.551 2.16 -NUI C31 C30 C32 118.898 1.50 -NUI C22 C31 C30 121.284 1.50 -NUI C22 C31 H24 119.358 1.50 -NUI C30 C31 H24 119.358 1.50 -NUI C20 C32 C30 120.619 1.50 -NUI C20 C32 H25 119.213 1.50 -NUI C30 C32 H25 120.168 1.50 -NUI S35 C36 C37 109.150 3.00 -NUI S35 C36 H26 109.084 1.50 -NUI S35 C36 H27 109.084 1.50 -NUI C37 C36 H26 109.577 1.50 -NUI C37 C36 H27 109.577 1.50 -NUI H26 C36 H27 109.363 2.15 -NUI C36 C37 C38 120.551 2.16 -NUI C36 C37 C62 120.551 2.16 -NUI C38 C37 C62 118.898 1.50 -NUI C37 C38 C39 121.284 1.50 -NUI C37 C38 H28 119.358 1.50 -NUI C39 C38 H28 119.358 1.50 -NUI C38 C39 C40 118.898 1.50 -NUI C38 C39 C63 120.551 2.16 -NUI C40 C39 C63 120.551 2.16 -NUI C39 C40 C41 120.619 1.50 -NUI C39 C40 H29 120.168 1.50 -NUI C41 C40 H29 119.213 1.50 -NUI C40 C41 N42 120.159 3.00 -NUI C40 C41 C62 119.682 1.50 -NUI N42 C41 C62 120.159 3.00 -NUI C41 N42 C43 128.034 1.50 -NUI C41 N42 H30 115.851 3.00 -NUI C43 N42 H30 116.115 3.00 -NUI N42 C43 O44 124.597 1.50 -NUI N42 C43 C45 115.122 1.94 -NUI O44 C43 C45 120.281 2.98 -NUI C43 C45 N46 115.234 3.00 -NUI C43 C45 H31 108.647 1.50 -NUI C43 C45 H32 108.647 1.50 -NUI N46 C45 H31 109.295 1.50 -NUI N46 C45 H32 109.295 1.50 -NUI H31 C45 H32 107.977 1.96 -NUI C45 N46 C47 122.675 3.00 -NUI C45 N46 H33 119.451 3.00 -NUI C47 N46 H33 117.874 3.00 -NUI N46 C47 O48 121.672 1.50 -NUI N46 C47 C49 116.724 2.00 -NUI O48 C47 C49 121.605 1.50 -NUI C47 C49 C50 112.779 1.69 -NUI C47 C49 H34 108.933 1.50 -NUI C47 C49 H35 108.933 1.50 -NUI C50 C49 H34 108.951 1.50 -NUI C50 C49 H35 108.951 1.50 -NUI H34 C49 H35 107.827 1.56 -NUI C49 C50 C51 113.986 3.00 -NUI C49 C50 H36 108.843 1.50 -NUI C49 C50 H37 108.843 1.50 -NUI C51 C50 H36 108.606 1.80 -NUI C51 C50 H37 108.606 1.80 -NUI H36 C50 H37 107.566 1.82 -NUI C50 C51 C52 112.579 3.00 -NUI C50 C51 H38 108.661 1.50 -NUI C50 C51 H39 108.661 1.50 -NUI C52 C51 H38 109.093 1.50 -NUI C52 C51 H39 109.093 1.50 -NUI H38 C51 H39 107.572 1.94 -NUI C51 C52 C53 114.367 3.00 -NUI C51 C52 H40 108.645 1.50 -NUI C51 C52 H41 108.645 1.50 -NUI C53 C52 H40 108.636 1.50 -NUI C53 C52 H41 108.636 1.50 -NUI H40 C52 H41 107.591 1.50 -NUI C52 C53 S54 112.468 3.00 -NUI C52 C53 C61 115.638 3.00 -NUI C52 C53 H42 107.958 1.50 -NUI S54 C53 C61 104.439 3.00 -NUI S54 C53 H42 107.905 1.50 -NUI C61 C53 H42 108.008 1.50 -NUI C53 S54 C55 89.912 3.00 -NUI S54 C55 C56 106.405 3.00 -NUI S54 C55 H43 110.460 1.50 -NUI S54 C55 H44 110.460 1.50 -NUI C56 C55 H43 110.391 1.50 -NUI C56 C55 H44 110.391 1.50 -NUI H43 C55 H44 108.555 1.50 -NUI C55 C56 N57 114.000 3.00 -NUI C55 C56 C61 108.476 3.00 -NUI C55 C56 H45 110.608 1.50 -NUI N57 C56 C61 102.833 1.50 -NUI N57 C56 H45 110.185 1.50 -NUI C61 C56 H45 110.728 1.50 -NUI C56 N57 C58 113.758 1.58 -NUI C56 N57 H46 124.258 3.00 -NUI C58 N57 H46 121.984 3.00 -NUI N57 C58 O59 125.896 1.55 -NUI N57 C58 N60 108.208 1.50 -NUI O59 C58 N60 125.896 1.55 -NUI C58 N60 C61 113.758 1.58 -NUI C58 N60 H47 121.984 3.00 -NUI C61 N60 H47 124.258 3.00 -NUI C53 C61 C56 108.461 1.50 -NUI C53 C61 N60 114.000 3.00 -NUI C53 C61 H48 110.742 1.50 -NUI C56 C61 N60 102.833 1.50 -NUI C56 C61 H48 110.728 1.50 -NUI N60 C61 H48 110.185 1.50 -NUI C37 C62 C41 120.619 1.50 -NUI C37 C62 H49 120.168 1.50 -NUI C41 C62 H49 119.213 1.50 -NUI C39 C63 S64 109.150 3.00 -NUI C39 C63 H50 109.577 1.50 -NUI C39 C63 H51 109.577 1.50 -NUI S64 C63 H50 109.084 1.50 -NUI S64 C63 H51 109.084 1.50 -NUI H50 C63 H51 109.363 2.15 -NUI C02 N68 C05 113.758 1.58 -NUI C02 N68 H52 121.984 3.00 -NUI C05 N68 H52 124.258 3.00 -NUI S24 FE25 S26 109.471 5.0 -NUI S24 FE25 S33 109.471 5.0 -NUI S24 FE25 S66 109.471 5.0 -NUI S26 FE25 S33 109.471 5.0 -NUI S26 FE25 S66 109.471 5.0 -NUI S33 FE25 S66 109.471 5.0 -NUI S28 FE27 S26 109.471 5.0 -NUI S28 FE27 S33 109.471 5.0 -NUI S28 FE27 S67 109.471 5.0 -NUI S26 FE27 S33 109.471 5.0 -NUI S26 FE27 S67 109.471 5.0 -NUI S33 FE27 S67 109.471 5.0 -NUI S33 FE34 S66 109.471 5.0 -NUI S33 FE34 S67 109.471 5.0 -NUI S33 FE34 S35 109.471 5.0 -NUI S66 FE34 S67 109.471 5.0 -NUI S66 FE34 S35 109.471 5.0 -NUI S67 FE34 S35 109.471 5.0 -NUI S26 FE65 S66 109.471 5.0 -NUI S26 FE65 S67 109.471 5.0 -NUI S26 FE65 S64 109.471 5.0 -NUI S66 FE65 S67 109.471 5.0 -NUI S66 FE65 S64 109.471 5.0 -NUI S67 FE65 S64 109.471 5.0 +NUI FE25 S24 C23 109.47 5.0 +NUI FE25 S26 FE27 109.47 5.0 +NUI FE25 S26 FE65 109.47 5.0 +NUI FE25 S33 FE27 109.47 5.0 +NUI FE25 S33 FE34 109.47 5.0 +NUI FE25 S66 FE34 109.47 5.0 +NUI FE25 S66 FE65 109.47 5.0 +NUI FE27 S26 FE65 109.47 5.0 +NUI FE27 S28 C29 109.47 5.0 +NUI FE27 S33 FE34 109.47 5.0 +NUI FE27 S67 FE34 109.47 5.0 +NUI FE27 S67 FE65 109.47 5.0 +NUI FE65 S64 C63 109.47 5.0 +NUI FE65 S66 FE34 109.47 5.0 +NUI FE65 S67 FE34 109.47 5.0 +NUI FE34 S35 C36 109.47 5.0 +NUI C09 C10 C11 112.579 3.00 +NUI C09 C10 H1 109.093 1.50 +NUI C09 C10 H2 109.093 1.50 +NUI C11 C10 H1 108.661 1.50 +NUI C11 C10 H2 108.661 1.50 +NUI H1 C10 H2 107.572 1.94 +NUI C12 C13 O14 121.605 1.50 +NUI C12 C13 N15 116.724 2.00 +NUI O14 C13 N15 121.672 1.50 +NUI C16 C17 O18 120.281 2.98 +NUI C16 C17 N19 115.122 1.94 +NUI O18 C17 N19 124.597 1.50 +NUI C21 C20 N19 120.159 3.00 +NUI C21 C20 C32 119.682 1.50 +NUI N19 C20 C32 120.159 3.00 +NUI C20 C21 C22 120.619 1.50 +NUI C20 C21 H3 119.213 1.50 +NUI C22 C21 H3 120.168 1.50 +NUI C21 C22 C23 120.551 2.16 +NUI C21 C22 C31 118.898 1.50 +NUI C23 C22 C31 120.551 2.16 +NUI O01 C02 N03 125.896 1.55 +NUI O01 C02 N68 125.896 1.55 +NUI N03 C02 N68 108.208 1.50 +NUI C02 N03 C04 113.758 1.58 +NUI C02 N03 H4 121.984 3.00 +NUI C04 N03 H4 124.258 3.00 +NUI N03 C04 C05 102.833 1.50 +NUI N03 C04 C08 114.000 3.00 +NUI N03 C04 H5 110.185 1.50 +NUI C05 C04 C08 108.461 1.50 +NUI C05 C04 H5 110.728 1.50 +NUI C08 C04 H5 110.742 1.50 +NUI C04 C05 C06 108.476 3.00 +NUI C04 C05 N68 102.833 1.50 +NUI C04 C05 H6 110.728 1.50 +NUI C06 C05 N68 114.000 3.00 +NUI C06 C05 H6 110.608 1.50 +NUI N68 C05 H6 110.185 1.50 +NUI C05 C06 S07 106.405 3.00 +NUI C05 C06 H7 110.391 1.50 +NUI C05 C06 H8 110.391 1.50 +NUI S07 C06 H7 110.460 1.50 +NUI S07 C06 H8 110.460 1.50 +NUI H7 C06 H8 108.555 1.50 +NUI C06 S07 C08 89.912 3.00 +NUI C04 C08 S07 104.439 3.00 +NUI C04 C08 C09 115.638 3.00 +NUI C04 C08 H9 108.008 1.50 +NUI S07 C08 C09 112.468 3.00 +NUI S07 C08 H9 107.905 1.50 +NUI C09 C08 H9 107.958 1.50 +NUI C10 C09 C08 114.367 3.00 +NUI C10 C09 H10 108.645 1.50 +NUI C10 C09 H11 108.645 1.50 +NUI C08 C09 H10 108.636 1.50 +NUI C08 C09 H11 108.636 1.50 +NUI H10 C09 H11 107.591 1.50 +NUI C10 C11 C12 113.986 3.00 +NUI C10 C11 H12 108.606 1.80 +NUI C10 C11 H13 108.606 1.80 +NUI C12 C11 H12 108.843 1.50 +NUI C12 C11 H13 108.843 1.50 +NUI H12 C11 H13 107.566 1.82 +NUI C13 C12 C11 112.779 1.69 +NUI C13 C12 H14 108.933 1.50 +NUI C13 C12 H15 108.933 1.50 +NUI C11 C12 H14 108.951 1.50 +NUI C11 C12 H15 108.951 1.50 +NUI H14 C12 H15 107.827 1.56 +NUI C13 N15 C16 122.675 3.00 +NUI C13 N15 H16 117.874 3.00 +NUI C16 N15 H16 119.451 3.00 +NUI C17 C16 N15 115.234 3.00 +NUI C17 C16 H17 108.647 1.50 +NUI C17 C16 H18 108.647 1.50 +NUI N15 C16 H17 109.295 1.50 +NUI N15 C16 H18 109.295 1.50 +NUI H17 C16 H18 107.977 1.96 +NUI C17 N19 C20 128.034 1.50 +NUI C17 N19 H19 116.115 3.00 +NUI C20 N19 H19 115.851 3.00 +NUI C22 C23 S24 109.150 3.00 +NUI C22 C23 H20 109.577 1.50 +NUI C22 C23 H21 109.577 1.50 +NUI S24 C23 H20 109.084 1.50 +NUI S24 C23 H21 109.084 1.50 +NUI H20 C23 H21 109.363 2.15 +NUI S28 C29 C30 109.150 3.00 +NUI S28 C29 H22 109.084 1.50 +NUI S28 C29 H23 109.084 1.50 +NUI C30 C29 H22 109.577 1.50 +NUI C30 C29 H23 109.577 1.50 +NUI H22 C29 H23 109.363 2.15 +NUI C29 C30 C31 120.551 2.16 +NUI C29 C30 C32 120.551 2.16 +NUI C31 C30 C32 118.898 1.50 +NUI C22 C31 C30 121.284 1.50 +NUI C22 C31 H24 119.358 1.50 +NUI C30 C31 H24 119.358 1.50 +NUI C20 C32 C30 120.619 1.50 +NUI C20 C32 H25 119.213 1.50 +NUI C30 C32 H25 120.168 1.50 +NUI S35 C36 C37 109.150 3.00 +NUI S35 C36 H26 109.084 1.50 +NUI S35 C36 H27 109.084 1.50 +NUI C37 C36 H26 109.577 1.50 +NUI C37 C36 H27 109.577 1.50 +NUI H26 C36 H27 109.363 2.15 +NUI C36 C37 C38 120.551 2.16 +NUI C36 C37 C62 120.551 2.16 +NUI C38 C37 C62 118.898 1.50 +NUI C37 C38 C39 121.284 1.50 +NUI C37 C38 H28 119.358 1.50 +NUI C39 C38 H28 119.358 1.50 +NUI C38 C39 C40 118.898 1.50 +NUI C38 C39 C63 120.551 2.16 +NUI C40 C39 C63 120.551 2.16 +NUI C39 C40 C41 120.619 1.50 +NUI C39 C40 H29 120.168 1.50 +NUI C41 C40 H29 119.213 1.50 +NUI C40 C41 N42 120.159 3.00 +NUI C40 C41 C62 119.682 1.50 +NUI N42 C41 C62 120.159 3.00 +NUI C41 N42 C43 128.034 1.50 +NUI C41 N42 H30 115.851 3.00 +NUI C43 N42 H30 116.115 3.00 +NUI N42 C43 O44 124.597 1.50 +NUI N42 C43 C45 115.122 1.94 +NUI O44 C43 C45 120.281 2.98 +NUI C43 C45 N46 115.234 3.00 +NUI C43 C45 H31 108.647 1.50 +NUI C43 C45 H32 108.647 1.50 +NUI N46 C45 H31 109.295 1.50 +NUI N46 C45 H32 109.295 1.50 +NUI H31 C45 H32 107.977 1.96 +NUI C45 N46 C47 122.675 3.00 +NUI C45 N46 H33 119.451 3.00 +NUI C47 N46 H33 117.874 3.00 +NUI N46 C47 O48 121.672 1.50 +NUI N46 C47 C49 116.724 2.00 +NUI O48 C47 C49 121.605 1.50 +NUI C47 C49 C50 112.779 1.69 +NUI C47 C49 H34 108.933 1.50 +NUI C47 C49 H35 108.933 1.50 +NUI C50 C49 H34 108.951 1.50 +NUI C50 C49 H35 108.951 1.50 +NUI H34 C49 H35 107.827 1.56 +NUI C49 C50 C51 113.986 3.00 +NUI C49 C50 H36 108.843 1.50 +NUI C49 C50 H37 108.843 1.50 +NUI C51 C50 H36 108.606 1.80 +NUI C51 C50 H37 108.606 1.80 +NUI H36 C50 H37 107.566 1.82 +NUI C50 C51 C52 112.579 3.00 +NUI C50 C51 H38 108.661 1.50 +NUI C50 C51 H39 108.661 1.50 +NUI C52 C51 H38 109.093 1.50 +NUI C52 C51 H39 109.093 1.50 +NUI H38 C51 H39 107.572 1.94 +NUI C51 C52 C53 114.367 3.00 +NUI C51 C52 H40 108.645 1.50 +NUI C51 C52 H41 108.645 1.50 +NUI C53 C52 H40 108.636 1.50 +NUI C53 C52 H41 108.636 1.50 +NUI H40 C52 H41 107.591 1.50 +NUI C52 C53 S54 112.468 3.00 +NUI C52 C53 C61 115.638 3.00 +NUI C52 C53 H42 107.958 1.50 +NUI S54 C53 C61 104.439 3.00 +NUI S54 C53 H42 107.905 1.50 +NUI C61 C53 H42 108.008 1.50 +NUI C53 S54 C55 89.912 3.00 +NUI S54 C55 C56 106.405 3.00 +NUI S54 C55 H43 110.460 1.50 +NUI S54 C55 H44 110.460 1.50 +NUI C56 C55 H43 110.391 1.50 +NUI C56 C55 H44 110.391 1.50 +NUI H43 C55 H44 108.555 1.50 +NUI C55 C56 N57 114.000 3.00 +NUI C55 C56 C61 108.476 3.00 +NUI C55 C56 H45 110.608 1.50 +NUI N57 C56 C61 102.833 1.50 +NUI N57 C56 H45 110.185 1.50 +NUI C61 C56 H45 110.728 1.50 +NUI C56 N57 C58 113.758 1.58 +NUI C56 N57 H46 124.258 3.00 +NUI C58 N57 H46 121.984 3.00 +NUI N57 C58 O59 125.896 1.55 +NUI N57 C58 N60 108.208 1.50 +NUI O59 C58 N60 125.896 1.55 +NUI C58 N60 C61 113.758 1.58 +NUI C58 N60 H47 121.984 3.00 +NUI C61 N60 H47 124.258 3.00 +NUI C53 C61 C56 108.461 1.50 +NUI C53 C61 N60 114.000 3.00 +NUI C53 C61 H48 110.742 1.50 +NUI C56 C61 N60 102.833 1.50 +NUI C56 C61 H48 110.728 1.50 +NUI N60 C61 H48 110.185 1.50 +NUI C37 C62 C41 120.619 1.50 +NUI C37 C62 H49 120.168 1.50 +NUI C41 C62 H49 119.213 1.50 +NUI C39 C63 S64 109.150 3.00 +NUI C39 C63 H50 109.577 1.50 +NUI C39 C63 H51 109.577 1.50 +NUI S64 C63 H50 109.084 1.50 +NUI S64 C63 H51 109.084 1.50 +NUI H50 C63 H51 109.363 2.15 +NUI C02 N68 C05 113.758 1.58 +NUI C02 N68 H52 121.984 3.00 +NUI C05 N68 H52 124.258 3.00 +NUI S24 FE25 S26 109.5 7.61 +NUI S24 FE25 S33 109.5 7.61 +NUI S24 FE25 S66 109.5 7.61 +NUI S26 FE25 S33 109.5 7.61 +NUI S26 FE25 S66 109.5 7.61 +NUI S33 FE25 S66 109.5 7.61 +NUI S26 FE27 S28 109.5 7.61 +NUI S26 FE27 S33 109.5 7.61 +NUI S26 FE27 S67 109.5 7.61 +NUI S28 FE27 S33 109.5 7.61 +NUI S28 FE27 S67 109.5 7.61 +NUI S33 FE27 S67 109.5 7.61 +NUI S33 FE34 S35 109.5 7.61 +NUI S33 FE34 S66 109.5 7.61 +NUI S33 FE34 S67 109.5 7.61 +NUI S35 FE34 S66 109.5 7.61 +NUI S35 FE34 S67 109.5 7.61 +NUI S66 FE34 S67 109.5 7.61 +NUI S26 FE65 S64 109.5 7.61 +NUI S26 FE65 S66 109.5 7.61 +NUI S26 FE65 S67 109.5 7.61 +NUI S64 FE65 S66 109.5 7.61 +NUI S64 FE65 S67 109.5 7.61 +NUI S66 FE65 S67 109.5 7.61 loop_ _chem_comp_tor.comp_id @@ -664,82 +675,60 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NUI sp3_sp3_49 C08 C09 C10 C11 180.000 10.0 3 -NUI sp3_sp3_58 C09 C10 C11 C12 180.000 10.0 3 -NUI sp3_sp3_10 C04 C05 C06 S07 -60.000 10.0 3 -NUI sp2_sp3_7 C02 N68 C05 C04 0.000 20.0 6 -NUI sp3_sp3_19 C05 C06 S07 C08 60.000 10.0 3 -NUI sp3_sp3_23 C09 C08 S07 C06 180.000 10.0 3 -NUI sp3_sp3_76 C04 C08 C09 C10 180.000 10.0 3 -NUI sp3_sp3_85 C10 C11 C12 C13 180.000 10.0 3 -NUI sp2_sp3_44 C13 N15 C16 C17 120.000 20.0 6 -NUI sp2_sp3_26 O14 C13 C12 C11 120.000 20.0 6 -NUI sp2_sp2_53 C12 C13 N15 C16 180.000 5.0 2 -NUI sp2_sp2_56 O14 C13 N15 H16 180.000 5.0 2 -NUI sp2_sp3_50 C31 C30 C29 S28 -90.000 20.0 6 -NUI const_17 C32 C30 C31 C22 0.000 0.0 1 -NUI const_20 C29 C30 C31 H24 0.000 0.0 1 -NUI const_21 C31 C30 C32 C20 0.000 0.0 1 -NUI const_24 C29 C30 C32 H25 0.000 0.0 1 -NUI sp2_sp3_32 O18 C17 C16 N15 120.000 20.0 6 -NUI sp2_sp2_57 C16 C17 N19 C20 180.000 5.0 2 -NUI sp2_sp2_60 O18 C17 N19 H19 180.000 5.0 2 -NUI sp2_sp3_56 C38 C37 C36 S35 -90.000 20.0 6 -NUI const_25 C62 C37 C38 C39 0.000 0.0 1 -NUI const_28 C36 C37 C38 H28 0.000 0.0 1 -NUI const_73 C38 C37 C62 C41 0.000 0.0 1 -NUI const_76 C36 C37 C62 H49 0.000 0.0 1 -NUI const_29 C37 C38 C39 C40 0.000 0.0 1 -NUI const_32 H28 C38 C39 C63 0.000 0.0 1 -NUI const_33 C38 C39 C40 C41 0.000 0.0 1 -NUI const_36 C63 C39 C40 H29 0.000 0.0 1 -NUI sp2_sp3_62 C38 C39 C63 S64 -90.000 20.0 6 -NUI const_37 C39 C40 C41 C62 0.000 0.0 1 -NUI const_40 H29 C40 C41 N42 0.000 0.0 1 -NUI sp2_sp2_77 C40 C41 N42 C43 180.000 5.0 2 -NUI sp2_sp2_80 C62 C41 N42 H30 180.000 5.0 2 -NUI const_41 C40 C41 C62 C37 0.000 0.0 1 -NUI const_44 N42 C41 C62 H49 0.000 0.0 1 -NUI sp2_sp2_81 C45 C43 N42 C41 180.000 5.0 2 -NUI sp2_sp2_84 O44 C43 N42 H30 180.000 5.0 2 -NUI sp2_sp3_68 N42 C43 C45 N46 120.000 20.0 6 -NUI sp2_sp2_61 C21 C20 N19 C17 180.000 5.0 2 -NUI sp2_sp2_64 C32 C20 N19 H19 180.000 5.0 2 -NUI const_65 C21 C20 C32 C30 0.000 0.0 1 -NUI const_68 N19 C20 C32 H25 0.000 0.0 1 -NUI const_sp2_sp2_5 C32 C20 C21 C22 0.000 0.0 1 -NUI const_sp2_sp2_8 N19 C20 C21 H3 0.000 0.0 1 -NUI sp2_sp3_74 C47 N46 C45 C43 120.000 20.0 6 -NUI sp2_sp2_85 C49 C47 N46 C45 180.000 5.0 2 -NUI sp2_sp2_88 O48 C47 N46 H33 180.000 5.0 2 -NUI sp2_sp3_80 N46 C47 C49 C50 120.000 20.0 6 -NUI sp3_sp3_94 C47 C49 C50 C51 180.000 10.0 3 -NUI sp3_sp3_103 C49 C50 C51 C52 180.000 10.0 3 -NUI sp3_sp3_112 C50 C51 C52 C53 180.000 10.0 3 -NUI sp3_sp3_121 C51 C52 C53 S54 180.000 10.0 3 -NUI sp3_sp3_26 C52 C53 S54 C55 -60.000 10.0 3 -NUI sp3_sp3_133 C52 C53 C61 C56 60.000 10.0 3 -NUI const_sp2_sp2_9 C20 C21 C22 C31 0.000 0.0 1 -NUI const_12 H3 C21 C22 C23 0.000 0.0 1 -NUI sp3_sp3_28 C56 C55 S54 C53 -60.000 10.0 3 -NUI sp3_sp3_32 S54 C55 C56 N57 180.000 10.0 3 -NUI sp2_sp3_14 C58 N57 C56 C55 120.000 20.0 6 -NUI sp3_sp3_40 C55 C56 C61 C53 -60.000 10.0 3 -NUI sp2_sp2_45 N60 C58 N57 C56 0.000 5.0 1 -NUI sp2_sp2_48 O59 C58 N57 H46 0.000 5.0 1 -NUI sp2_sp2_49 N57 C58 N60 C61 0.000 5.0 1 -NUI sp2_sp2_52 O59 C58 N60 H47 0.000 5.0 1 -NUI sp2_sp3_20 C58 N60 C61 C53 120.000 20.0 6 -NUI sp2_sp3_38 C21 C22 C23 S24 -90.000 20.0 6 -NUI const_13 C21 C22 C31 C30 0.000 0.0 1 -NUI const_16 C23 C22 C31 H24 0.000 0.0 1 -NUI sp2_sp2_69 N03 C02 N68 C05 0.000 5.0 1 -NUI sp2_sp2_72 O01 C02 N68 H52 0.000 5.0 1 -NUI sp2_sp2_1 N68 C02 N03 C04 0.000 5.0 1 -NUI sp2_sp2_4 O01 C02 N03 H4 0.000 5.0 1 -NUI sp2_sp3_1 C02 N03 C04 C05 0.000 20.0 6 -NUI sp3_sp3_2 N03 C04 C05 C06 180.000 10.0 3 -NUI sp3_sp3_71 N03 C04 C08 C09 180.000 10.0 3 +NUI sp3_sp3_1 C08 C09 C10 C11 180.000 10.0 3 +NUI sp3_sp3_2 C09 C10 C11 C12 180.000 10.0 3 +NUI sp3_sp3_3 C04 C05 C06 S07 -60.000 10.0 3 +NUI sp2_sp3_1 C02 N68 C05 C04 0.000 20.0 6 +NUI sp3_sp3_4 C05 C06 S07 C08 60.000 10.0 3 +NUI sp3_sp3_5 C09 C08 S07 C06 180.000 10.0 3 +NUI sp3_sp3_6 C04 C08 C09 C10 180.000 10.0 3 +NUI sp3_sp3_7 C10 C11 C12 C13 180.000 10.0 3 +NUI sp2_sp3_2 C13 N15 C16 C17 120.000 20.0 6 +NUI sp2_sp3_3 O14 C13 C12 C11 120.000 20.0 6 +NUI sp2_sp2_1 C12 C13 N15 C16 180.000 5.0 2 +NUI sp2_sp3_4 C31 C30 C29 S28 -90.000 20.0 6 +NUI const_0 C29 C30 C31 C22 180.000 0.0 1 +NUI const_1 C29 C30 C32 C20 180.000 0.0 1 +NUI sp2_sp3_5 O18 C17 C16 N15 120.000 20.0 6 +NUI sp2_sp2_2 C16 C17 N19 C20 180.000 5.0 2 +NUI sp2_sp3_6 C38 C37 C36 S35 -90.000 20.0 6 +NUI const_2 C36 C37 C38 C39 180.000 0.0 1 +NUI const_3 C36 C37 C62 C41 180.000 0.0 1 +NUI const_4 C37 C38 C39 C63 180.000 0.0 1 +NUI const_5 C63 C39 C40 C41 180.000 0.0 1 +NUI sp2_sp3_7 C38 C39 C63 S64 -90.000 20.0 6 +NUI const_6 C39 C40 C41 N42 180.000 0.0 1 +NUI sp2_sp2_3 C40 C41 N42 C43 180.000 5.0 2 +NUI const_7 N42 C41 C62 C37 180.000 0.0 1 +NUI sp2_sp2_4 O44 C43 N42 C41 0.000 5.0 2 +NUI sp2_sp3_8 N42 C43 C45 N46 120.000 20.0 6 +NUI sp2_sp2_5 C21 C20 N19 C17 180.000 5.0 2 +NUI const_8 N19 C20 C32 C30 180.000 0.0 1 +NUI const_9 N19 C20 C21 C22 180.000 0.0 1 +NUI sp2_sp3_9 C47 N46 C45 C43 120.000 20.0 6 +NUI sp2_sp2_6 O48 C47 N46 C45 0.000 5.0 2 +NUI sp2_sp3_10 N46 C47 C49 C50 120.000 20.0 6 +NUI sp3_sp3_8 C47 C49 C50 C51 180.000 10.0 3 +NUI sp3_sp3_9 C49 C50 C51 C52 180.000 10.0 3 +NUI sp3_sp3_10 C50 C51 C52 C53 180.000 10.0 3 +NUI sp3_sp3_11 C51 C52 C53 S54 180.000 10.0 3 +NUI sp3_sp3_12 C52 C53 S54 C55 -60.000 10.0 3 +NUI sp3_sp3_13 C52 C53 C61 C56 60.000 10.0 3 +NUI const_10 C20 C21 C22 C23 180.000 0.0 1 +NUI sp3_sp3_14 C56 C55 S54 C53 -60.000 10.0 3 +NUI sp3_sp3_15 S54 C55 C56 N57 180.000 10.0 3 +NUI sp2_sp3_11 C58 N57 C56 C55 120.000 20.0 6 +NUI sp3_sp3_16 C55 C56 C61 C53 -60.000 10.0 3 +NUI sp2_sp2_7 O59 C58 N57 C56 180.000 5.0 1 +NUI sp2_sp2_8 O59 C58 N60 C61 180.000 5.0 1 +NUI sp2_sp3_12 C58 N60 C61 C53 120.000 20.0 6 +NUI sp2_sp3_13 C21 C22 C23 S24 -90.000 20.0 6 +NUI const_11 C23 C22 C31 C30 180.000 0.0 1 +NUI sp2_sp2_9 O01 C02 N68 C05 180.000 5.0 1 +NUI sp2_sp2_10 O01 C02 N03 C04 180.000 5.0 1 +NUI sp2_sp3_14 C02 N03 C04 C05 0.000 20.0 6 +NUI sp3_sp3_17 N03 C04 C05 C06 180.000 10.0 3 +NUI sp3_sp3_18 N03 C04 C08 C09 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -885,14 +874,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NUI acedrg 290 "dictionary generator" -NUI acedrg_database 12 "data source" -NUI rdkit 2019.09.1 "Chemoinformatics tool" -NUI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NUI servalcat 0.4.62 'optimization tool' +NUI acedrg 311 'dictionary generator' +NUI 'acedrg_database' 12 'data source' +NUI rdkit 2019.09.1 'Chemoinformatics tool' +NUI servalcat 0.4.93 'optimization tool' +NUI metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NWS.cif b/n/NWS.cif index 976310a2b5..18b48d8d71 100644 --- a/n/NWS.cif +++ b/n/NWS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NWS NWS Moco-AMP NON-POLYMER 73 49 . data_comp_NWS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,80 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NWS MO1 MO1 MO MO 6.00 7.675 36.748 -27.630 -NWS C1 C1 C CH1 0 3.308 44.555 -27.255 -NWS C2 C2 C CR6 0 13.652 37.141 -34.447 -NWS C3 C3 C CH1 0 2.733 44.739 -28.660 -NWS C4 C4 C CH1 0 3.040 43.382 -29.316 -NWS C5 C5 C CR6 0 12.956 35.984 -32.443 -NWS C6 C6 C CH1 0 4.305 42.889 -28.586 -NWS C7 C7 C CR66 0 11.663 36.590 -32.650 -NWS C8 C8 C CH2 0 5.594 42.904 -29.382 -NWS C9 C9 C CH1 0 9.252 36.854 -32.003 -NWS C10 C10 C CH1 0 9.217 38.079 -32.969 -NWS C11 C11 C CR66 0 11.475 37.449 -33.749 -NWS C12 C12 C CR6 0 3.408 48.358 -24.195 -NWS C13 C13 C CR56 0 3.830 47.547 -25.265 -NWS C14 C14 C CR15 0 4.774 46.610 -26.923 -NWS C15 C15 C CR56 0 3.098 46.404 -25.527 -NWS C16 C16 C CR16 0 1.704 46.823 -23.871 -NWS C17 C17 C CH2 0 9.259 40.689 -30.322 -NWS C18 C18 C CH1 0 8.516 39.618 -31.122 -NWS C19 C19 C CR6 0 8.145 38.384 -30.313 -NWS C20 C20 C CR6 0 8.581 37.151 -30.657 -NWS N1 N1 N NRD6 0 12.458 37.706 -34.646 -NWS N2 N2 N NH2 0 14.638 37.389 -35.306 -NWS N3 N3 N NR16 0 13.915 36.306 -33.397 -NWS N4 N4 N NR16 0 10.612 36.360 -31.776 -NWS N5 N5 N NR16 0 10.268 38.036 -33.976 -NWS N6 N6 N NH2 0 4.021 49.486 -23.833 -NWS N7 N7 N NRD5 0 4.887 47.666 -26.156 -NWS N8 N8 N NR5 0 3.711 45.803 -26.601 -NWS N9 N9 N NRD6 0 2.011 45.986 -24.855 -NWS N10 N10 N NRD6 0 2.314 47.955 -23.503 -NWS O1 O1 O OH1 0 1.357 45.048 -28.563 -NWS O2 O2 O OH1 0 1.964 42.462 -29.152 -NWS O3 O3 O O 0 13.246 35.228 -31.521 -NWS O4 O4 O O2 0 4.458 43.737 -27.424 -NWS O5 O5 O O2 0 6.029 44.277 -29.607 -NWS O6 O6 O O2 0 8.434 43.692 -30.019 -NWS O7 O7 O O 0 7.583 45.965 -30.621 -NWS O8 O8 O OP -1 6.874 43.933 -31.971 -NWS O9 O9 O O 0 10.226 44.169 -31.714 -NWS O10 O10 O OP -1 10.828 43.172 -29.440 -NWS O11 O11 O O2 0 9.580 41.820 -31.171 -NWS O12 O12 O O2 0 9.371 39.312 -32.243 -NWS O13 O13 O O -1 9.253 36.608 -26.985 -NWS O14 O14 O O -2 7.120 37.509 -26.202 -NWS O15 O15 O O -1 6.558 35.470 -27.423 -NWS P1 P1 P P 0 7.217 44.526 -30.652 -NWS P2 P2 P P 0 9.878 43.278 -30.578 -NWS S1 S1 S S1 -1 7.141 38.514 -28.973 -NWS S2 S2 S S1 -1 8.385 35.871 -29.593 -NWS H1 H1 H H 0 2.626 44.074 -26.673 -NWS H2 H2 H H 0 3.219 45.463 -29.130 -NWS H3 H3 H H 0 3.213 43.512 -30.284 -NWS H4 H4 H H 0 4.150 41.960 -28.281 -NWS H6 H6 H H 0 5.454 42.446 -30.251 -NWS H5 H5 H H 0 6.294 42.411 -28.881 -NWS H7 H7 H H 0 8.736 36.131 -32.444 -NWS H8 H8 H H 0 8.347 38.092 -33.440 -NWS H9 H9 H H 0 5.363 46.421 -27.634 -NWS H10 H10 H H 0 0.946 46.586 -23.357 -NWS H11 H11 H H 0 10.082 40.302 -29.951 -NWS H12 H12 H H 0 8.697 40.984 -29.573 -NWS H13 H13 H H 0 7.670 40.015 -31.459 -NWS H16 H16 H H 0 14.502 37.920 -35.992 -NWS H17 H17 H H 0 15.430 37.027 -35.194 -NWS H18 H18 H H 0 14.719 35.958 -33.317 -NWS H19 H19 H H 0 10.776 35.872 -31.075 -NWS H20 H20 H H 0 10.145 38.458 -34.743 -NWS H21 H21 H H 0 3.717 49.959 -23.155 -NWS H22 H22 H H 0 4.733 49.759 -24.274 -NWS H23 H23 H H 0 1.050 45.257 -29.318 -NWS H24 H24 H H 0 2.078 41.780 -29.631 -NWS H14 H14 H H 0 9.256 36.016 -26.353 -NWS H15 H15 H H 0 5.759 35.795 -27.345 +NWS MO1 MO1 MO MO 6.00 8.716 35.810 -26.605 +NWS C1 C1 C CH1 0 3.408 44.703 -28.527 +NWS C2 C2 C CR6 0 12.068 37.498 -35.241 +NWS C3 C3 C CH1 0 3.376 45.119 -29.999 +NWS C4 C4 C CH1 0 3.838 43.838 -30.715 +NWS C5 C5 C CR6 0 12.380 36.145 -33.263 +NWS C6 C6 C CH1 0 4.745 43.136 -29.685 +NWS C7 C7 C CR66 0 11.151 36.726 -32.779 +NWS C8 C8 C CH2 0 6.237 43.179 -29.950 +NWS C9 C9 C CH1 0 9.297 36.796 -31.101 +NWS C10 C10 C CH1 0 8.824 38.113 -31.791 +NWS C11 C11 C CR66 0 10.472 37.663 -33.583 +NWS C12 C12 C CR6 0 2.790 48.015 -24.989 +NWS C13 C13 C CR56 0 3.469 47.316 -26.005 +NWS C14 C14 C CR15 0 4.817 46.516 -27.440 +NWS C15 C15 C CR56 0 2.782 46.309 -26.657 +NWS C16 C16 C CR16 0 0.974 46.649 -25.440 +NWS C17 C17 C CH2 0 9.986 40.438 -29.136 +NWS C18 C18 C CH1 0 8.989 39.383 -29.636 +NWS C19 C19 C CR6 0 9.019 38.046 -28.911 +NWS C20 C20 C CR6 0 9.233 36.883 -29.571 +NWS N1 N1 N NRD6 0 10.935 38.048 -34.798 +NWS N2 N2 N NH2 0 12.538 37.853 -36.435 +NWS N3 N3 N NR16 0 12.779 36.578 -34.523 +NWS N4 N4 N NR16 0 10.631 36.383 -31.541 +NWS N5 N5 N NR16 0 9.324 38.255 -33.153 +NWS N6 N6 N NH2 0 3.333 49.005 -24.281 +NWS N7 N7 N NRD5 0 4.755 47.439 -26.511 +NWS N8 N8 N NR5 0 3.657 45.798 -27.587 +NWS N9 N9 N NRD6 0 1.516 45.926 -26.415 +NWS N10 N10 N NRD6 0 1.513 47.644 -24.727 +NWS O1 O1 O OH1 0 2.069 45.540 -30.336 +NWS O2 O2 O OH1 0 2.736 43.009 -31.074 +NWS O3 O3 O O 0 13.054 35.312 -32.665 +NWS O4 O4 O O2 0 4.474 43.769 -28.414 +NWS O5 O5 O O2 0 6.734 44.542 -29.815 +NWS O6 O6 O O2 0 8.919 44.094 -28.711 +NWS O7 O7 O O 0 8.569 46.249 -29.929 +NWS O8 O8 O OP -1 8.802 44.072 -31.220 +NWS O9 O9 O O 0 11.256 43.366 -29.310 +NWS O10 O10 O OP -1 10.231 42.753 -27.040 +NWS O11 O11 O O2 0 9.359 41.739 -29.172 +NWS O12 O12 O O2 0 9.259 39.266 -31.048 +NWS O13 O13 O O -1 8.770 34.188 -26.236 +NWS O14 O14 O O -1 8.298 36.213 -25.047 +NWS O15 O15 O O -1 7.145 35.712 -27.148 +NWS P1 P1 P P 0 8.303 44.791 -30.018 +NWS P2 P2 P P 0 10.069 43.002 -28.496 +NWS S1 S1 S S1 -1 8.742 37.980 -27.252 +NWS S2 S2 S S1 -1 9.379 35.439 -28.735 +NWS H1 H1 H H 0 2.531 44.245 -28.290 +NWS H2 H2 H H 0 4.026 45.850 -30.157 +NWS H3 H3 H H 0 4.346 44.078 -31.533 +NWS H4 H4 H H 0 4.477 42.184 -29.629 +NWS H6 H6 H H 0 6.422 42.842 -30.864 +NWS H5 H5 H H 0 6.701 42.590 -29.302 +NWS H7 H7 H H 0 8.657 36.094 -31.379 +NWS H8 H8 H H 0 7.835 38.114 -31.831 +NWS H9 H9 H H 0 5.584 46.363 -27.965 +NWS H10 H10 H H 0 0.081 46.429 -25.220 +NWS H11 H11 H H 0 10.786 40.432 -29.707 +NWS H12 H12 H H 0 10.267 40.226 -28.221 +NWS H13 H13 H H 0 8.070 39.742 -29.516 +NWS H16 H16 H H 0 12.105 38.442 -36.921 +NWS H17 H17 H H 0 13.281 37.502 -36.745 +NWS H18 H18 H H 0 13.521 36.248 -34.864 +NWS H19 H19 H H 0 11.126 35.899 -31.013 +NWS H20 H20 H H 0 8.864 38.744 -33.729 +NWS H21 H21 H H 0 2.866 49.412 -23.654 +NWS H22 H22 H H 0 4.163 49.254 -24.439 +NWS H23 H23 H H 0 2.058 45.873 -31.109 +NWS H24 H24 H H 0 2.982 42.389 -31.588 +NWS H14 H14 H H 0 8.089 33.921 -25.772 +NWS H15 H15 H H 0 6.564 35.560 -26.524 loop_ _chem_comp_acedrg.comp_id @@ -184,11 +183,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NWS O13 MO1 SING n 1.71 0.02 1.71 0.02 -NWS O14 MO1 DOUB n 1.71 0.02 1.71 0.02 -NWS O15 MO1 SING n 1.71 0.02 1.71 0.02 -NWS S1 MO1 SING n 2.31 0.07 2.31 0.07 -NWS MO1 S2 SING n 2.31 0.07 2.31 0.07 +NWS O13 MO1 SINGLE n 1.66 0.02 1.66 0.02 +NWS O14 MO1 SINGLE n 1.66 0.02 1.66 0.02 +NWS O15 MO1 SINGLE n 1.66 0.02 1.66 0.02 +NWS S1 MO1 SINGLE n 2.37 0.1 2.37 0.1 +NWS MO1 S2 SINGLE n 2.37 0.1 2.37 0.1 NWS C1 C3 SINGLE n 1.528 0.0100 1.528 0.0100 NWS C1 N8 SINGLE n 1.462 0.0102 1.462 0.0102 NWS C1 O4 SINGLE n 1.423 0.0100 1.423 0.0100 @@ -404,11 +403,11 @@ NWS O6 P2 O11 100.192 3.00 NWS O9 P2 O10 118.805 3.00 NWS O9 P2 O11 108.008 3.00 NWS O10 P2 O11 108.008 3.00 -NWS O13 MO1 O15 119.999 5.0 -NWS O13 MO1 S1 120.001 5.0 +NWS O13 MO1 O15 90.0 5.0 +NWS O13 MO1 S1 180.0 5.0 NWS O13 MO1 S2 90.0 5.0 NWS O13 MO1 O14 90.0 5.0 -NWS O15 MO1 S1 120.001 5.0 +NWS O15 MO1 S1 90.0 5.0 NWS O15 MO1 S2 90.0 5.0 NWS O15 MO1 O14 90.0 5.0 NWS S1 MO1 S2 90.0 5.0 @@ -425,63 +424,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NWS sp3_sp3_20 N8 C1 C3 O1 60.000 10.0 3 -NWS sp2_sp3_19 C14 N8 C1 C3 150.000 20.0 6 -NWS sp3_sp3_46 C3 C1 O4 C6 180.000 10.0 3 -NWS const_15 C7 C11 N1 C2 0.000 0.0 1 -NWS sp2_sp2_5 C7 C11 N5 C10 0.000 5.0 1 -NWS sp2_sp2_8 N1 C11 N5 H20 0.000 5.0 1 -NWS const_25 N10 C12 C13 C15 0.000 0.0 1 -NWS const_28 N6 C12 C13 N7 0.000 0.0 1 -NWS sp2_sp2_61 C13 C12 N6 H21 180.000 5.0 2 -NWS sp2_sp2_64 N10 C12 N6 H22 180.000 5.0 2 -NWS const_65 C13 C12 N10 C16 0.000 0.0 1 -NWS const_29 C12 C13 C15 N9 0.000 0.0 1 -NWS const_32 N7 C13 C15 N8 0.000 0.0 1 -NWS const_67 C15 C13 N7 C14 0.000 0.0 1 -NWS const_47 N8 C14 N7 C13 0.000 0.0 1 -NWS const_43 N7 C14 N8 C15 0.000 0.0 1 -NWS const_46 H9 C14 N8 C1 0.000 0.0 1 -NWS const_39 C13 C15 N8 C14 0.000 0.0 1 -NWS const_42 N9 C15 N8 C1 0.000 0.0 1 -NWS const_33 C13 C15 N9 C16 0.000 0.0 1 -NWS const_35 N10 C16 N9 C15 0.000 0.0 1 -NWS const_37 N9 C16 N10 C12 0.000 0.0 1 -NWS sp3_sp3_67 O11 C17 C18 C19 180.000 10.0 3 -NWS sp3_sp3_76 C18 C17 O11 P2 180.000 10.0 3 -NWS sp2_sp3_17 S1 C19 C18 C17 -60.000 20.0 6 -NWS sp3_sp3_14 C17 C18 O12 C10 -60.000 10.0 3 -NWS sp2_sp2_9 C18 C19 C20 C9 0.000 5.0 1 -NWS sp2_sp2_12 S1 C19 C20 S2 0.000 5.0 1 -NWS const_13 N3 C2 N1 C11 0.000 0.0 1 -NWS sp2_sp2_49 N3 C2 N2 H16 180.000 5.0 2 -NWS sp2_sp2_52 N1 C2 N2 H17 180.000 5.0 2 -NWS const_53 N1 C2 N3 C5 0.000 0.0 1 -NWS const_56 N2 C2 N3 H18 0.000 0.0 1 -NWS sp3_sp3_29 O1 C3 C4 O2 -60.000 10.0 3 -NWS sp3_sp3_49 C1 C3 O1 H23 180.000 10.0 3 -NWS sp3_sp3_79 C8 O5 P1 O6 180.000 10.0 3 -NWS sp3_sp3_83 P2 O6 P1 O5 -60.000 10.0 3 -NWS sp3_sp3_87 P1 O6 P2 O9 60.000 10.0 3 -NWS sp3_sp3_52 C3 C4 O2 H24 180.000 10.0 3 -NWS sp3_sp3_38 O2 C4 C6 C8 60.000 10.0 3 -NWS sp3_sp3_88 C17 O11 P2 O6 180.000 10.0 3 -NWS const_21 C7 C5 N3 C2 0.000 0.0 1 -NWS const_24 O3 C5 N3 H18 0.000 0.0 1 -NWS const_17 N3 C5 C7 C11 0.000 0.0 1 -NWS const_20 O3 C5 C7 N4 0.000 0.0 1 -NWS sp3_sp3_44 C8 C6 O4 C1 180.000 10.0 3 -NWS sp3_sp3_55 C4 C6 C8 O5 180.000 10.0 3 -NWS const_sp2_sp2_1 N1 C11 C7 C5 0.000 0.0 1 -NWS const_sp2_sp2_4 N5 C11 C7 N4 0.000 0.0 1 -NWS sp2_sp2_57 C11 C7 N4 C9 0.000 5.0 1 -NWS sp2_sp2_60 C5 C7 N4 H19 0.000 5.0 1 -NWS sp3_sp3_64 C6 C8 O5 P1 180.000 10.0 3 -NWS sp2_sp3_28 S2 C20 C9 C10 180.000 20.0 6 -NWS sp2_sp3_7 C7 N4 C9 C10 0.000 20.0 6 -NWS sp3_sp3_2 N5 C10 C9 C20 60.000 10.0 3 -NWS sp2_sp3_1 C11 N5 C10 C9 0.000 20.0 6 -NWS sp3_sp3_10 C9 C10 O12 C18 -60.000 10.0 3 +NWS sp3_sp3_1 N8 C1 C3 O1 60.000 10.0 3 +NWS sp2_sp3_1 C14 N8 C1 C3 150.000 20.0 6 +NWS sp3_sp3_2 C3 C1 O4 C6 180.000 10.0 3 +NWS const_0 C7 C11 N1 C2 0.000 0.0 1 +NWS sp2_sp2_1 C7 C11 N5 C10 0.000 5.0 1 +NWS const_1 N6 C12 C13 C15 180.000 0.0 1 +NWS sp2_sp2_2 C13 C12 N6 H21 180.000 5.0 2 +NWS const_2 N6 C12 N10 C16 180.000 0.0 1 +NWS const_3 C12 C13 C15 N8 180.000 0.0 1 +NWS const_4 C12 C13 N7 C14 180.000 0.0 1 +NWS const_5 N8 C14 N7 C13 0.000 0.0 1 +NWS const_6 N7 C14 N8 C1 180.000 0.0 1 +NWS const_7 C13 C15 N8 C1 180.000 0.0 1 +NWS const_8 C13 C15 N9 C16 0.000 0.0 1 +NWS const_9 N10 C16 N9 C15 0.000 0.0 1 +NWS const_10 N9 C16 N10 C12 0.000 0.0 1 +NWS sp3_sp3_3 O11 C17 C18 C19 180.000 10.0 3 +NWS sp3_sp3_4 C18 C17 O11 P2 180.000 10.0 3 +NWS sp2_sp3_2 S1 C19 C18 C17 -60.000 20.0 6 +NWS sp3_sp3_5 C17 C18 O12 C10 -60.000 10.0 3 +NWS sp2_sp2_3 S1 C19 C20 S2 0.000 5.0 1 +NWS const_11 N2 C2 N1 C11 180.000 0.0 1 +NWS sp2_sp2_4 N1 C2 N2 H16 0.000 5.0 2 +NWS const_12 N2 C2 N3 C5 180.000 0.0 1 +NWS sp3_sp3_6 O1 C3 C4 O2 -60.000 10.0 3 +NWS sp3_sp3_7 C1 C3 O1 H23 180.000 10.0 3 +NWS sp3_sp3_8 C8 O5 P1 O6 180.000 10.0 3 +NWS sp3_sp3_9 P2 O6 P1 O5 -60.000 10.0 3 +NWS sp3_sp3_10 P1 O6 P2 O9 60.000 10.0 3 +NWS sp3_sp3_11 C3 C4 O2 H24 180.000 10.0 3 +NWS sp3_sp3_12 O2 C4 C6 C8 60.000 10.0 3 +NWS sp3_sp3_13 C17 O11 P2 O6 180.000 10.0 3 +NWS const_13 O3 C5 N3 C2 180.000 0.0 1 +NWS const_14 O3 C5 C7 C11 180.000 0.0 1 +NWS sp3_sp3_14 C8 C6 O4 C1 180.000 10.0 3 +NWS sp3_sp3_15 C4 C6 C8 O5 180.000 10.0 3 +NWS const_15 N1 C11 C7 C5 0.000 0.0 1 +NWS sp2_sp2_5 C5 C7 N4 C9 180.000 5.0 1 +NWS sp3_sp3_16 C6 C8 O5 P1 180.000 10.0 3 +NWS sp2_sp3_3 S2 C20 C9 C10 180.000 20.0 6 +NWS sp2_sp3_4 C7 N4 C9 C10 0.000 20.0 6 +NWS sp3_sp3_17 N5 C10 C9 C20 60.000 10.0 3 +NWS sp2_sp3_5 C11 N5 C10 C9 0.000 20.0 6 +NWS sp3_sp3_18 C9 C10 O12 C18 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -606,14 +592,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NWS acedrg 290 "dictionary generator" -NWS acedrg_database 12 "data source" -NWS rdkit 2019.09.1 "Chemoinformatics tool" -NWS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NWS servalcat 0.4.62 'optimization tool' +NWS acedrg 311 'dictionary generator' +NWS 'acedrg_database' 12 'data source' +NWS rdkit 2019.09.1 'Chemoinformatics tool' +NWS servalcat 0.4.93 'optimization tool' +NWS metalCoord 0.1.63 'metal coordination analysis' diff --git a/n/NXC.cif b/n/NXC.cif index 9d142c3b81..837b6c3432 100644 --- a/n/NXC.cif +++ b/n/NXC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NXC NXC . NON-POLYMER 66 33 . data_comp_NXC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,73 +20,73 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NXC PT PT PT PT 2.00 -3.841 23.715 45.666 -NXC CL CL CL CL -1 -5.138 25.258 46.997 -NXC C1 C1 C CSP -1 -3.034 22.413 44.489 -NXC C6 C6 C CR6 0 -2.591 21.304 45.160 -NXC C10 C10 C CH2 0 -3.244 20.957 46.460 -NXC N2 N2 N N30 0 -3.791 22.221 47.058 -NXC C12 C12 C CH3 0 -2.846 22.906 47.966 -NXC C11 C11 C CH3 0 -5.112 22.016 47.687 -NXC C5 C5 C CR16 0 -1.522 20.557 44.592 -NXC C4 C4 C CR6 0 -0.809 21.062 43.498 -NXC C3 C3 C CR16 0 -1.237 22.259 42.911 -NXC C2 C2 C CR6 0 -2.306 22.998 43.486 -NXC C7 C7 C CH2 0 -2.666 24.389 43.072 -NXC N1 N1 N N30 0 -3.292 25.079 44.248 -NXC C9 C9 C CH3 0 -4.410 25.958 43.846 -NXC C8 C8 C CH3 0 -2.320 25.783 45.112 -NXC C13 C13 C CH2 0 0.437 20.355 42.988 -NXC C14 C14 C CH2 0 0.219 19.333 41.868 -NXC C15 C15 C CH2 0 1.512 18.700 41.346 -NXC P P P P 0 1.293 17.162 40.403 -NXC O2 O2 O O 0 0.327 17.388 39.290 -NXC O1 O1 O O2 0 0.810 15.926 41.286 -NXC C16 C16 C CH2 0 0.899 15.729 42.733 -NXC C17 C17 C CH3 0 0.268 14.467 43.116 -NXC O3 O3 O O 0 2.777 16.827 39.850 -NXC C18 C18 C CR6 0 3.730 16.172 40.597 -NXC C19 C19 C CR16 0 4.632 16.902 41.353 -NXC C20 C20 C CR16 0 3.784 14.789 40.552 -NXC C21 C21 C CR16 0 4.743 14.124 41.294 -NXC C22 C22 C CR6 0 5.630 14.860 42.052 -NXC C23 C23 C CR16 0 5.590 16.237 42.096 -NXC N3 N3 N NH0 1 6.649 14.153 42.838 -NXC O4 O4 O O 0 6.445 13.985 44.031 -NXC O5 O5 O OC -1 7.656 13.765 42.264 -NXC H10 H10 H H 0 -2.610 20.534 47.079 -NXC H10A H10A H H 0 -3.971 20.321 46.288 -NXC H12 H12 H H 0 -3.243 23.721 48.320 -NXC H12A H12A H H 0 -2.033 23.138 47.478 -NXC H12B H12B H H 0 -2.612 22.315 48.710 -NXC H11 H11 H H 0 -5.766 21.784 47.001 -NXC H11A H11A H H 0 -5.406 22.824 48.141 -NXC H11B H11B H H 0 -5.062 21.289 48.338 -NXC H5 H5 H H 0 -1.242 19.704 45.024 -NXC H3 H3 H H 0 -0.751 22.637 42.128 -NXC H7 H7 H H 0 -3.305 24.340 42.328 -NXC H7A H7A H H 0 -1.879 24.888 42.764 -NXC H9 H9 H H 0 -4.110 26.588 43.161 -NXC H9A H9A H H 0 -4.742 26.461 44.609 -NXC H9B H9B H H 0 -5.137 25.415 43.486 -NXC H8 H8 H H 0 -2.773 26.199 45.866 -NXC H8A H8A H H 0 -1.856 26.474 44.598 -NXC H8B H8B H H 0 -1.662 25.147 45.452 -NXC H13 H13 H H 0 0.865 19.898 43.744 -NXC H13A H13A H H 0 1.069 21.035 42.669 -NXC H14 H14 H H 0 -0.242 19.777 41.122 -NXC H14A H14A H H 0 -0.373 18.623 42.199 -NXC H15 H15 H H 0 2.101 18.512 42.105 -NXC H15A H15A H H 0 1.965 19.352 40.775 -NXC H16 H16 H H 0 0.453 16.469 43.191 -NXC H16A H16A H H 0 1.839 15.722 43.004 -NXC H17 H17 H H 0 0.333 14.351 44.083 -NXC H17A H17A H H 0 0.721 13.728 42.669 -NXC H17B H17B H H 0 -0.672 14.480 42.853 -NXC H30 H30 H H 0 4.588 17.843 41.373 -NXC H31 H31 H H 0 3.169 14.303 40.031 -NXC H32 H32 H H 0 4.786 13.183 41.278 -NXC H33 H33 H H 0 6.205 16.722 42.619 +NXC PT PT PT PT 2.00 -3.255 24.000 45.930 +NXC CL CL CL CL -1 -4.619 25.614 47.092 +NXC C1 C1 C CR6 -1 -2.181 22.716 45.004 +NXC C6 C6 C CR6 0 -2.127 21.433 45.435 +NXC C10 C10 C CH2 0 -2.891 21.159 46.692 +NXC N2 N2 N N30 1 -3.695 22.356 47.105 +NXC C12 C12 C CH3 0 -3.414 22.786 48.489 +NXC C11 C11 C CH3 0 -5.143 22.202 46.858 +NXC C5 C5 C CR16 0 -1.408 20.464 44.748 +NXC C4 C4 C CR6 0 -0.720 20.806 43.580 +NXC C3 C3 C CR16 0 -0.785 22.134 43.147 +NXC C2 C2 C CR6 0 -1.518 23.065 43.875 +NXC C7 C7 C CH2 0 -1.644 24.506 43.491 +NXC N1 N1 N N30 1 -2.566 25.236 44.422 +NXC C9 C9 C CH3 0 -3.809 25.694 43.767 +NXC C8 C8 C CH3 0 -1.901 26.326 45.164 +NXC C13 C13 C CH2 0 0.072 19.765 42.805 +NXC C14 C14 C CH2 0 -0.785 18.872 41.889 +NXC C15 C15 C CH2 0 -0.114 18.299 40.635 +NXC P P P P 0 0.758 16.711 40.808 +NXC O2 O2 O O 0 0.469 15.868 39.611 +NXC O1 O1 O O2 0 0.324 15.943 42.134 +NXC C16 C16 C CH2 0 1.030 15.925 43.411 +NXC C17 C17 C CH3 0 0.417 14.957 44.320 +NXC O3 O3 O O 0 2.324 17.127 40.903 +NXC C18 C18 C CR6 0 3.396 16.259 40.776 +NXC C19 C19 C CR16 0 4.619 16.905 40.806 +NXC C20 C20 C CR16 0 3.330 14.878 40.659 +NXC C21 C21 C CR16 0 4.498 14.145 40.549 +NXC C22 C22 C CR6 0 5.717 14.798 40.569 +NXC C23 C23 C CR16 0 5.787 16.173 40.696 +NXC N3 N3 N NH0 1 6.969 14.010 40.454 +NXC O4 O4 O O 0 8.045 14.596 40.474 +NXC O5 O5 O OC -1 6.899 12.793 40.341 +NXC H10 H10 H H 0 -2.251 20.924 47.396 +NXC H10A H10A H H 0 -3.480 20.388 46.555 +NXC H12 H12 H H 0 -3.988 23.529 48.741 +NXC H12A H12A H H 0 -2.483 23.072 48.559 +NXC H12B H12B H H 0 -3.567 22.044 49.107 +NXC H11 H11 H H 0 -5.298 22.060 45.905 +NXC H11A H11A H H 0 -5.622 23.002 47.138 +NXC H11B H11B H H 0 -5.487 21.434 47.356 +NXC H5 H5 H H 0 -1.389 19.581 45.069 +NXC H3 H3 H H 0 -0.335 22.402 42.366 +NXC H7 H7 H H 0 -1.978 24.563 42.572 +NXC H7A H7A H H 0 -0.754 24.914 43.509 +NXC H9 H9 H H 0 -3.593 26.285 43.018 +NXC H9A H9A H H 0 -4.370 26.176 44.399 +NXC H9B H9B H H 0 -4.304 24.922 43.432 +NXC H8 H8 H H 0 -2.539 26.793 45.731 +NXC H8A H8A H H 0 -1.507 26.965 44.537 +NXC H8B H8B H H 0 -1.195 25.955 45.726 +NXC H13 H13 H H 0 0.547 19.192 43.444 +NXC H13A H13A H H 0 0.751 20.224 42.264 +NXC H14 H14 H H 0 -1.569 19.390 41.606 +NXC H14A H14A H H 0 -1.128 18.127 42.427 +NXC H15 H15 H H 0 0.523 18.958 40.291 +NXC H15A H15A H H 0 -0.804 18.182 39.952 +NXC H16 H16 H H 0 1.001 16.816 43.813 +NXC H16A H16A H H 0 1.966 15.686 43.263 +NXC H17 H17 H H 0 0.899 14.957 45.169 +NXC H17A H17A H H 0 0.457 14.066 43.923 +NXC H17B H17B H H 0 -0.515 15.202 44.477 +NXC H30 H30 H H 0 4.659 17.843 40.890 +NXC H31 H31 H H 0 2.500 14.434 40.643 +NXC H32 H32 H H 0 4.450 13.209 40.462 +NXC H33 H33 H H 0 6.616 16.618 40.710 loop_ _chem_comp_tree.comp_id @@ -248,22 +247,22 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NXC PT N2 SING n 2.03 0.01 2.03 0.01 -NXC PT CL SING n 2.4 0.02 2.4 0.02 -NXC C1 PT SING n 1.92 0.02 1.92 0.02 -NXC N1 PT SING n 2.03 0.01 2.03 0.01 -NXC C1 C6 DOUBLE n 1.391 0.0200 1.391 0.0200 +NXC PT N2 SINGLE n 2.03 0.02 2.03 0.02 +NXC PT CL SINGLE n 2.4 0.02 2.4 0.02 +NXC C1 PT SINGLE n 1.92 0.02 1.92 0.02 +NXC N1 PT SINGLE n 2.03 0.02 2.03 0.02 +NXC C1 C6 DOUBLE y 1.385 0.0200 1.385 0.0200 NXC C6 C10 SINGLE n 1.501 0.0100 1.501 0.0100 -NXC C10 N2 SINGLE n 1.462 0.0184 1.462 0.0184 +NXC C10 N2 SINGLE n 1.466 0.0160 1.466 0.0160 NXC N2 C12 SINGLE n 1.451 0.0153 1.451 0.0153 NXC N2 C11 SINGLE n 1.451 0.0153 1.451 0.0153 -NXC C6 C5 SINGLE n 1.403 0.0200 1.403 0.0200 -NXC C5 C4 DOUBLE n 1.386 0.0125 1.386 0.0125 -NXC C4 C3 SINGLE n 1.386 0.0125 1.386 0.0125 -NXC C3 C2 DOUBLE n 1.403 0.0200 1.403 0.0200 -NXC C1 C2 SINGLE n 1.391 0.0200 1.391 0.0200 +NXC C6 C5 SINGLE y 1.389 0.0200 1.389 0.0200 +NXC C5 C4 DOUBLE y 1.389 0.0179 1.389 0.0179 +NXC C4 C3 SINGLE y 1.389 0.0179 1.389 0.0179 +NXC C3 C2 DOUBLE y 1.389 0.0200 1.389 0.0200 +NXC C1 C2 SINGLE y 1.385 0.0200 1.385 0.0200 NXC C2 C7 SINGLE n 1.501 0.0100 1.501 0.0100 -NXC C7 N1 SINGLE n 1.462 0.0184 1.462 0.0184 +NXC C7 N1 SINGLE n 1.466 0.0160 1.466 0.0160 NXC N1 C8 SINGLE n 1.451 0.0153 1.451 0.0153 NXC N1 C9 SINGLE n 1.451 0.0153 1.451 0.0153 NXC C4 C13 SINGLE n 1.511 0.0165 1.511 0.0165 @@ -285,18 +284,18 @@ NXC C19 C23 SINGLE y 1.383 0.0100 1.383 0.0100 NXC C22 N3 SINGLE n 1.468 0.0122 1.468 0.0122 NXC N3 O4 DOUBLE n 1.222 0.0124 1.222 0.0124 NXC N3 O5 SINGLE n 1.222 0.0124 1.222 0.0124 -NXC C10 H10 SINGLE n 1.092 0.0100 0.979 0.0184 -NXC C10 H10A SINGLE n 1.092 0.0100 0.979 0.0184 +NXC C10 H10 SINGLE n 1.092 0.0100 0.977 0.0200 +NXC C10 H10A SINGLE n 1.092 0.0100 0.977 0.0200 NXC C12 H12 SINGLE n 1.092 0.0100 0.974 0.0200 NXC C12 H12A SINGLE n 1.092 0.0100 0.974 0.0200 NXC C12 H12B SINGLE n 1.092 0.0100 0.974 0.0200 NXC C11 H11 SINGLE n 1.092 0.0100 0.974 0.0200 NXC C11 H11A SINGLE n 1.092 0.0100 0.974 0.0200 NXC C11 H11B SINGLE n 1.092 0.0100 0.974 0.0200 -NXC C5 H5 SINGLE n 1.085 0.0150 0.994 0.0200 -NXC C3 H3 SINGLE n 1.085 0.0150 0.994 0.0200 -NXC C7 H7 SINGLE n 1.092 0.0100 0.979 0.0184 -NXC C7 H7A SINGLE n 1.092 0.0100 0.979 0.0184 +NXC C5 H5 SINGLE n 1.085 0.0150 0.940 0.0200 +NXC C3 H3 SINGLE n 1.085 0.0150 0.940 0.0200 +NXC C7 H7 SINGLE n 1.092 0.0100 0.977 0.0200 +NXC C7 H7A SINGLE n 1.092 0.0100 0.977 0.0200 NXC C9 H9 SINGLE n 1.092 0.0100 0.974 0.0200 NXC C9 H9A SINGLE n 1.092 0.0100 0.974 0.0200 NXC C9 H9B SINGLE n 1.092 0.0100 0.974 0.0200 @@ -326,129 +325,137 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -NXC C6 C1 C2 122.901 1.50 -NXC C1 C6 C10 120.770 1.50 -NXC C1 C6 C5 118.962 3.00 -NXC C10 C6 C5 120.269 2.12 -NXC C6 C10 N2 113.152 3.00 -NXC C6 C10 H10 109.215 3.00 -NXC C6 C10 H10A 109.215 3.00 -NXC N2 C10 H10 108.837 1.50 -NXC N2 C10 H10A 108.837 1.50 -NXC H10 C10 H10A 107.858 1.50 -NXC C10 N2 C12 112.975 3.00 -NXC C10 N2 C11 112.975 3.00 -NXC C12 N2 C11 109.916 1.62 -NXC N2 C12 H12 109.598 1.50 -NXC N2 C12 H12A 109.598 1.50 -NXC N2 C12 H12B 109.598 1.50 -NXC H12 C12 H12A 109.430 1.62 -NXC H12 C12 H12B 109.430 1.62 -NXC H12A C12 H12B 109.430 1.62 -NXC N2 C11 H11 109.598 1.50 -NXC N2 C11 H11A 109.598 1.50 -NXC N2 C11 H11B 109.598 1.50 -NXC H11 C11 H11A 109.430 1.62 -NXC H11 C11 H11B 109.430 1.62 -NXC H11A C11 H11B 109.430 1.62 -NXC C6 C5 C4 120.464 2.58 -NXC C6 C5 H5 119.335 3.00 -NXC C4 C5 H5 120.202 1.50 -NXC C5 C4 C3 118.248 1.50 -NXC C5 C4 C13 120.876 2.77 -NXC C3 C4 C13 120.876 2.77 -NXC C4 C3 C2 120.464 2.58 -NXC C4 C3 H3 120.202 1.50 -NXC C2 C3 H3 119.335 3.00 -NXC C3 C2 C1 118.962 3.00 -NXC C3 C2 C7 120.269 2.12 -NXC C1 C2 C7 120.770 1.50 -NXC C2 C7 N1 113.152 3.00 -NXC C2 C7 H7 109.215 3.00 -NXC C2 C7 H7A 109.215 3.00 -NXC N1 C7 H7 108.837 1.50 -NXC N1 C7 H7A 108.837 1.50 -NXC H7 C7 H7A 107.858 1.50 -NXC C7 N1 C8 112.975 3.00 -NXC C7 N1 C9 112.975 3.00 -NXC C8 N1 C9 109.916 1.62 -NXC N1 C9 H9 109.598 1.50 -NXC N1 C9 H9A 109.598 1.50 -NXC N1 C9 H9B 109.598 1.50 -NXC H9 C9 H9A 109.430 1.62 -NXC H9 C9 H9B 109.430 1.62 -NXC H9A C9 H9B 109.430 1.62 -NXC N1 C8 H8 109.598 1.50 -NXC N1 C8 H8A 109.598 1.50 -NXC N1 C8 H8B 109.598 1.50 -NXC H8 C8 H8A 109.430 1.62 -NXC H8 C8 H8B 109.430 1.62 -NXC H8A C8 H8B 109.430 1.62 -NXC C4 C13 C14 113.704 3.00 -NXC C4 C13 H13 108.827 1.50 -NXC C4 C13 H13A 108.827 1.50 -NXC C14 C13 H13 108.780 1.50 -NXC C14 C13 H13A 108.780 1.50 -NXC H13 C13 H13A 107.579 1.53 -NXC C13 C14 C15 113.251 3.00 -NXC C13 C14 H14 108.800 1.50 -NXC C13 C14 H14A 108.800 1.50 -NXC C15 C14 H14 109.074 1.50 -NXC C15 C14 H14A 109.074 1.50 -NXC H14 C14 H14A 107.693 2.03 -NXC C14 C15 P 111.429 3.00 -NXC C14 C15 H15 108.411 1.50 -NXC C14 C15 H15A 108.411 1.50 -NXC P C15 H15 108.573 2.05 -NXC P C15 H15A 108.573 2.05 -NXC H15 C15 H15A 107.607 1.50 -NXC C15 P O1 105.303 3.00 -NXC C15 P O2 110.433 3.00 -NXC C15 P O3 102.551 3.00 -NXC O1 P O2 110.822 3.00 -NXC O1 P O3 103.894 3.00 -NXC O2 P O3 112.101 1.50 -NXC P O1 C16 121.760 3.00 -NXC O1 C16 C17 110.531 3.00 -NXC O1 C16 H16 109.466 1.50 -NXC O1 C16 H16A 109.466 1.50 -NXC C17 C16 H16 109.562 1.61 -NXC C17 C16 H16A 109.562 1.61 -NXC H16 C16 H16A 108.207 1.50 -NXC C16 C17 H17 109.469 1.83 -NXC C16 C17 H17A 109.469 1.83 -NXC C16 C17 H17B 109.469 1.83 -NXC H17 C17 H17A 109.425 1.50 -NXC H17 C17 H17B 109.425 1.50 -NXC H17A C17 H17B 109.425 1.50 -NXC P O3 C18 121.776 1.50 -NXC O3 C18 C19 119.268 3.00 -NXC O3 C18 C20 119.268 3.00 -NXC C19 C18 C20 121.463 1.50 -NXC C18 C19 C23 119.232 1.50 -NXC C18 C19 H30 120.610 1.50 -NXC C23 C19 H30 120.158 1.50 -NXC C18 C20 C21 119.232 1.50 -NXC C18 C20 H31 120.610 1.50 -NXC C21 C20 H31 120.158 1.50 -NXC C20 C21 C22 118.936 1.50 -NXC C20 C21 H32 120.154 1.50 -NXC C22 C21 H32 120.910 1.50 -NXC C21 C22 C23 122.200 1.50 -NXC C21 C22 N3 118.900 1.50 -NXC C23 C22 N3 118.900 1.50 -NXC C22 C23 C19 118.936 1.50 -NXC C22 C23 H33 120.910 1.50 -NXC C19 C23 H33 120.154 1.50 -NXC C22 N3 O4 118.248 1.50 -NXC C22 N3 O5 118.248 1.50 -NXC O4 N3 O5 123.504 1.50 -NXC C1 PT N1 82.441 4.505 -NXC C1 PT CL 179.998 4.296 -NXC C1 PT N2 82.441 4.505 -NXC N1 PT CL 97.593 3.824 -NXC N1 PT N2 164.342 6.221 -NXC CL PT N2 97.593 3.824 +NXC PT N2 C10 109.47 5.0 +NXC PT N2 C12 109.47 5.0 +NXC PT N2 C11 109.47 5.0 +NXC PT C1 C6 119.8360 5.0 +NXC PT C1 C2 119.8360 5.0 +NXC PT N1 C7 109.47 5.0 +NXC PT N1 C8 109.47 5.0 +NXC PT N1 C9 109.47 5.0 +NXC C6 C1 C2 120.328 3.00 +NXC C1 C6 C10 119.703 3.00 +NXC C1 C6 C5 120.328 3.00 +NXC C10 C6 C5 119.969 2.12 +NXC C6 C10 N2 113.152 3.00 +NXC C6 C10 H10 109.215 3.00 +NXC C6 C10 H10A 109.215 3.00 +NXC N2 C10 H10 108.837 1.50 +NXC N2 C10 H10A 108.837 1.50 +NXC H10 C10 H10A 107.858 1.50 +NXC C10 N2 C12 112.975 3.00 +NXC C10 N2 C11 112.975 3.00 +NXC C12 N2 C11 109.916 1.62 +NXC N2 C12 H12 109.598 1.50 +NXC N2 C12 H12A 109.598 1.50 +NXC N2 C12 H12B 109.598 1.50 +NXC H12 C12 H12A 109.430 1.62 +NXC H12 C12 H12B 109.430 1.62 +NXC H12A C12 H12B 109.430 1.62 +NXC N2 C11 H11 109.598 1.50 +NXC N2 C11 H11A 109.598 1.50 +NXC N2 C11 H11B 109.598 1.50 +NXC H11 C11 H11A 109.430 1.62 +NXC H11 C11 H11B 109.430 1.62 +NXC H11A C11 H11B 109.430 1.62 +NXC C6 C5 C4 120.410 2.58 +NXC C6 C5 H5 119.362 3.00 +NXC C4 C5 H5 120.228 1.50 +NXC C5 C4 C3 118.195 1.50 +NXC C5 C4 C13 120.903 2.77 +NXC C3 C4 C13 120.903 2.77 +NXC C4 C3 C2 120.410 2.58 +NXC C4 C3 H3 120.228 1.50 +NXC C2 C3 H3 119.362 3.00 +NXC C3 C2 C1 120.328 3.00 +NXC C3 C2 C7 119.969 2.12 +NXC C1 C2 C7 119.703 3.00 +NXC C2 C7 N1 113.152 3.00 +NXC C2 C7 H7 109.215 3.00 +NXC C2 C7 H7A 109.215 3.00 +NXC N1 C7 H7 108.837 1.50 +NXC N1 C7 H7A 108.837 1.50 +NXC H7 C7 H7A 107.858 1.50 +NXC C7 N1 C8 112.975 3.00 +NXC C7 N1 C9 112.975 3.00 +NXC C8 N1 C9 109.916 1.62 +NXC N1 C9 H9 109.598 1.50 +NXC N1 C9 H9A 109.598 1.50 +NXC N1 C9 H9B 109.598 1.50 +NXC H9 C9 H9A 109.430 1.62 +NXC H9 C9 H9B 109.430 1.62 +NXC H9A C9 H9B 109.430 1.62 +NXC N1 C8 H8 109.598 1.50 +NXC N1 C8 H8A 109.598 1.50 +NXC N1 C8 H8B 109.598 1.50 +NXC H8 C8 H8A 109.430 1.62 +NXC H8 C8 H8B 109.430 1.62 +NXC H8A C8 H8B 109.430 1.62 +NXC C4 C13 C14 113.704 3.00 +NXC C4 C13 H13 108.827 1.50 +NXC C4 C13 H13A 108.827 1.50 +NXC C14 C13 H13 108.780 1.50 +NXC C14 C13 H13A 108.780 1.50 +NXC H13 C13 H13A 107.579 1.53 +NXC C13 C14 C15 113.251 3.00 +NXC C13 C14 H14 108.800 1.50 +NXC C13 C14 H14A 108.800 1.50 +NXC C15 C14 H14 109.074 1.50 +NXC C15 C14 H14A 109.074 1.50 +NXC H14 C14 H14A 107.693 2.03 +NXC C14 C15 P 111.429 3.00 +NXC C14 C15 H15 108.411 1.50 +NXC C14 C15 H15A 108.411 1.50 +NXC P C15 H15 108.573 2.05 +NXC P C15 H15A 108.573 2.05 +NXC H15 C15 H15A 107.607 1.50 +NXC C15 P O1 105.303 3.00 +NXC C15 P O2 110.433 3.00 +NXC C15 P O3 102.551 3.00 +NXC O1 P O2 110.822 3.00 +NXC O1 P O3 103.894 3.00 +NXC O2 P O3 112.101 1.50 +NXC P O1 C16 121.760 3.00 +NXC O1 C16 C17 110.531 3.00 +NXC O1 C16 H16 109.466 1.50 +NXC O1 C16 H16A 109.466 1.50 +NXC C17 C16 H16 109.562 1.61 +NXC C17 C16 H16A 109.562 1.61 +NXC H16 C16 H16A 108.207 1.50 +NXC C16 C17 H17 109.469 1.83 +NXC C16 C17 H17A 109.469 1.83 +NXC C16 C17 H17B 109.469 1.83 +NXC H17 C17 H17A 109.425 1.50 +NXC H17 C17 H17B 109.425 1.50 +NXC H17A C17 H17B 109.425 1.50 +NXC P O3 C18 121.776 1.50 +NXC O3 C18 C19 119.268 3.00 +NXC O3 C18 C20 119.268 3.00 +NXC C19 C18 C20 121.463 1.50 +NXC C18 C19 C23 119.232 1.50 +NXC C18 C19 H30 120.610 1.50 +NXC C23 C19 H30 120.158 1.50 +NXC C18 C20 C21 119.232 1.50 +NXC C18 C20 H31 120.610 1.50 +NXC C21 C20 H31 120.158 1.50 +NXC C20 C21 C22 118.936 1.50 +NXC C20 C21 H32 120.154 1.50 +NXC C22 C21 H32 120.910 1.50 +NXC C21 C22 C23 122.200 1.50 +NXC C21 C22 N3 118.900 1.50 +NXC C23 C22 N3 118.900 1.50 +NXC C22 C23 C19 118.936 1.50 +NXC C22 C23 H33 120.910 1.50 +NXC C19 C23 H33 120.154 1.50 +NXC C22 N3 O4 118.248 1.50 +NXC C22 N3 O5 118.248 1.50 +NXC O4 N3 O5 123.504 1.50 +NXC C1 PT N1 82.44 4.51 +NXC C1 PT CL 180.0 4.3 +NXC C1 PT N2 82.44 4.51 +NXC N1 PT CL 97.59 3.82 +NXC N1 PT N2 164.34 6.22 +NXC CL PT N2 97.59 3.82 loop_ _chem_comp_tor.comp_id @@ -460,47 +467,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NXC sp2_sp3_8 C3 C2 C7 N1 -90.000 20.0 6 -NXC sp3_sp3_20 C2 C7 N1 C8 -60.000 10.0 3 -NXC sp3_sp3_32 H9 C9 N1 C7 -60.000 10.0 3 -NXC sp3_sp3_25 H8 C8 N1 C7 180.000 10.0 3 -NXC sp3_sp3_37 C4 C13 C14 C15 180.000 10.0 3 -NXC sp3_sp3_46 C13 C14 C15 P 180.000 10.0 3 -NXC sp3_sp3_55 C14 C15 P O1 180.000 10.0 3 -NXC sp3_sp3_64 C16 O1 P C15 180.000 10.0 3 -NXC sp3_sp3_79 C15 P O3 C18 180.000 20.0 3 -NXC other_tor_4 C6 C1 C2 C7 180.000 20.0 1 -NXC other_tor_2 C2 C1 C6 C10 180.000 20.0 1 -NXC sp3_sp3_67 C17 C16 O1 P 180.000 10.0 3 -NXC sp3_sp3_70 O1 C16 C17 H17 180.000 10.0 3 -NXC sp2_sp2_37 C19 C18 O3 P 180.000 5.0 2 -NXC const_sp2_sp2_1 C20 C18 C19 C23 0.000 0.0 1 -NXC const_sp2_sp2_4 O3 C18 C19 H30 0.000 0.0 1 -NXC const_39 C19 C18 C20 C21 0.000 0.0 1 -NXC const_42 O3 C18 C20 H31 0.000 0.0 1 -NXC const_sp2_sp2_5 C18 C19 C23 C22 0.000 0.0 1 -NXC const_sp2_sp2_8 H30 C19 C23 H33 0.000 0.0 1 -NXC const_17 C18 C20 C21 C22 0.000 0.0 1 -NXC const_20 H31 C20 C21 H32 0.000 0.0 1 -NXC const_13 C20 C21 C22 C23 0.000 0.0 1 -NXC const_16 H32 C21 C22 N3 0.000 0.0 1 -NXC const_sp2_sp2_9 C21 C22 C23 C19 0.000 0.0 1 -NXC const_12 N3 C22 C23 H33 0.000 0.0 1 -NXC sp2_sp2_43 C21 C22 N3 O4 180.000 5.0 2 -NXC sp2_sp2_46 C23 C22 N3 O5 180.000 5.0 2 -NXC sp2_sp3_2 C1 C6 C10 N2 -90.000 20.0 6 -NXC sp2_sp2_21 C4 C5 C6 C1 0.000 5.0 1 -NXC sp2_sp2_24 H5 C5 C6 C10 0.000 5.0 1 -NXC sp3_sp3_2 C6 C10 N2 C12 -60.000 10.0 3 -NXC sp3_sp3_7 H12 C12 N2 C10 180.000 10.0 3 -NXC sp3_sp3_14 H11 C11 N2 C10 -60.000 10.0 3 -NXC sp2_sp2_25 C3 C4 C5 C6 0.000 5.0 1 -NXC sp2_sp2_28 C13 C4 C5 H5 0.000 5.0 1 -NXC sp2_sp3_14 C5 C4 C13 C14 -90.000 20.0 6 -NXC sp2_sp2_29 C2 C3 C4 C5 0.000 5.0 1 -NXC sp2_sp2_32 H3 C3 C4 C13 0.000 5.0 1 -NXC sp2_sp2_33 C1 C2 C3 C4 0.000 5.0 1 -NXC sp2_sp2_36 C7 C2 C3 H3 0.000 5.0 1 +NXC sp2_sp3_1 C3 C2 C7 N1 -90.000 20.0 6 +NXC sp3_sp3_1 C2 C7 N1 C8 -60.000 10.0 3 +NXC sp3_sp3_2 H9 C9 N1 C7 -60.000 10.0 3 +NXC sp3_sp3_3 H8 C8 N1 C7 180.000 10.0 3 +NXC sp3_sp3_4 C4 C13 C14 C15 180.000 10.0 3 +NXC sp3_sp3_5 C13 C14 C15 P 180.000 10.0 3 +NXC sp3_sp3_6 C14 C15 P O1 180.000 10.0 3 +NXC sp3_sp3_7 C16 O1 P C15 180.000 10.0 3 +NXC sp2_sp3_2 C15 P O3 C18 180.000 20.0 3 +NXC const_0 C6 C1 C2 C7 180.000 0.0 1 +NXC const_1 C2 C1 C6 C10 180.000 0.0 1 +NXC sp3_sp3_8 C17 C16 O1 P 180.000 10.0 3 +NXC sp3_sp3_9 O1 C16 C17 H17 180.000 10.0 3 +NXC sp2_sp2_1 C19 C18 O3 P 180.000 5.0 2 +NXC const_2 O3 C18 C19 C23 180.000 0.0 1 +NXC const_3 O3 C18 C20 C21 180.000 0.0 1 +NXC const_4 C18 C19 C23 C22 0.000 0.0 1 +NXC const_5 C18 C20 C21 C22 0.000 0.0 1 +NXC const_6 C20 C21 C22 N3 180.000 0.0 1 +NXC const_7 N3 C22 C23 C19 180.000 0.0 1 +NXC sp2_sp2_2 C21 C22 N3 O4 180.000 5.0 2 +NXC sp2_sp3_3 C1 C6 C10 N2 -90.000 20.0 6 +NXC const_8 C4 C5 C6 C10 180.000 0.0 1 +NXC sp3_sp3_10 C6 C10 N2 C12 -60.000 10.0 3 +NXC sp3_sp3_11 H12 C12 N2 C10 180.000 10.0 3 +NXC sp3_sp3_12 H11 C11 N2 C10 -60.000 10.0 3 +NXC const_9 C13 C4 C5 C6 180.000 0.0 1 +NXC sp2_sp3_4 C5 C4 C13 C14 -90.000 20.0 6 +NXC const_10 C2 C3 C4 C13 180.000 0.0 1 +NXC const_11 C7 C2 C3 C4 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -510,51 +506,46 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -NXC chir_1 P O3 O1 O2 positive -NXC chir_2 N2 C10 C12 C11 both -NXC chir_3 N1 C7 C8 C9 both +NXC chir_1 N2 C10 C12 C11 both +NXC chir_2 N1 C7 C8 C9 both +NXC chir_3 P O3 O1 O2 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -NXC plan-1 C18 0.020 -NXC plan-1 C19 0.020 -NXC plan-1 C20 0.020 -NXC plan-1 C21 0.020 -NXC plan-1 C22 0.020 -NXC plan-1 C23 0.020 -NXC plan-1 H30 0.020 -NXC plan-1 H31 0.020 -NXC plan-1 H32 0.020 -NXC plan-1 H33 0.020 -NXC plan-1 N3 0.020 -NXC plan-1 O3 0.020 -NXC plan-2 C1 0.020 -NXC plan-2 C10 0.020 -NXC plan-2 C5 0.020 -NXC plan-2 C6 0.020 -NXC plan-3 C4 0.020 -NXC plan-3 C5 0.020 -NXC plan-3 C6 0.020 -NXC plan-3 H5 0.020 -NXC plan-4 C13 0.020 -NXC plan-4 C3 0.020 -NXC plan-4 C4 0.020 -NXC plan-4 C5 0.020 -NXC plan-5 C2 0.020 -NXC plan-5 C3 0.020 -NXC plan-5 C4 0.020 -NXC plan-5 H3 0.020 -NXC plan-6 C1 0.020 -NXC plan-6 C2 0.020 -NXC plan-6 C3 0.020 -NXC plan-6 C7 0.020 -NXC plan-7 C22 0.020 -NXC plan-7 N3 0.020 -NXC plan-7 O4 0.020 -NXC plan-7 O5 0.020 +NXC plan-4 PT 0.060 +NXC plan-4 C1 0.060 +NXC plan-4 C6 0.060 +NXC plan-4 C2 0.060 +NXC plan-1 C1 0.020 +NXC plan-1 C10 0.020 +NXC plan-1 C13 0.020 +NXC plan-1 C2 0.020 +NXC plan-1 C3 0.020 +NXC plan-1 C4 0.020 +NXC plan-1 C5 0.020 +NXC plan-1 C6 0.020 +NXC plan-1 C7 0.020 +NXC plan-1 H3 0.020 +NXC plan-1 H5 0.020 +NXC plan-2 C18 0.020 +NXC plan-2 C19 0.020 +NXC plan-2 C20 0.020 +NXC plan-2 C21 0.020 +NXC plan-2 C22 0.020 +NXC plan-2 C23 0.020 +NXC plan-2 H30 0.020 +NXC plan-2 H31 0.020 +NXC plan-2 H32 0.020 +NXC plan-2 H33 0.020 +NXC plan-2 N3 0.020 +NXC plan-2 O3 0.020 +NXC plan-3 C22 0.020 +NXC plan-3 N3 0.020 +NXC plan-3 O4 0.020 +NXC plan-3 O5 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -579,14 +570,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NXC acedrg 289 "dictionary generator" -NXC acedrg_database 12 "data source" -NXC rdkit 2019.09.1 "Chemoinformatics tool" -NXC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NXC servalcat 0.4.62 'optimization tool' +NXC acedrg 312 'dictionary generator' +NXC 'acedrg_database' 12 'data source' +NXC rdkit 2019.09.1 'Chemoinformatics tool' +NXC servalcat 0.4.93 'optimization tool' +NXC metalCoord 0.1.68 'metal coordination analysis' diff --git a/n/NYN.cif b/n/NYN.cif index bf84638c5d..68710380aa 100644 --- a/n/NYN.cif +++ b/n/NYN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level NYN NYN . NON-POLYMER 29 13 . data_comp_NYN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,36 +20,36 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -NYN RU RU RU RU 4.00 80.757 27.745 49.837 -NYN N1 N1 N NSP -2 78.862 27.978 49.056 -NYN C4 C4 C CH2 0 79.956 24.673 50.616 -NYN C5 C5 C CH2 0 81.271 26.144 52.706 -NYN C6 C6 C CH2 0 82.302 27.229 52.671 -NYN C7 C7 C CH2 0 83.801 26.529 50.320 -NYN C8 C8 C CH2 0 83.381 26.027 48.974 -NYN C1 C1 C CH2 0 77.780 28.904 49.311 -NYN C2 C2 C CH2 0 78.319 29.802 50.390 -NYN C3 C3 C CH2 0 81.079 24.442 49.653 -NYN N2 N2 N NSP -2 79.651 29.293 50.634 -NYN S1 S1 S S2 0 81.583 25.919 48.719 -NYN S2 S2 S S2 0 79.975 26.295 51.439 -NYN S3 S3 S S2 0 82.729 27.828 51.008 -NYN H2 H2 H H 0 79.986 23.977 51.302 -NYN H3 H3 H H 0 79.110 24.579 50.136 -NYN H4 H4 H H 0 81.723 25.283 52.596 -NYN H5 H5 H H 0 80.846 26.145 53.587 -NYN H6 H6 H H 0 81.975 27.985 53.199 -NYN H7 H7 H H 0 83.116 26.898 53.101 -NYN H8 H8 H H 0 84.711 26.881 50.252 -NYN H9 H9 H H 0 83.821 25.774 50.941 -NYN H10 H10 H H 0 83.756 26.617 48.291 -NYN H11 H11 H H 0 83.767 25.138 48.840 -NYN H12 H12 H H 0 77.569 29.416 48.512 -NYN H13 H13 H H 0 76.988 28.431 49.622 -NYN H14 H14 H H 0 78.353 30.725 50.082 -NYN H15 H15 H H 0 77.773 29.739 51.193 -NYN H16 H16 H H 0 81.850 24.103 50.150 -NYN H17 H17 H H 0 80.808 23.749 49.018 +NYN RU RU RU RU 4.00 80.069 27.002 50.101 +NYN N1 N1 N NSP -2 78.802 28.378 50.950 +NYN C4 C4 C CH2 0 80.943 23.897 50.822 +NYN C5 C5 C CH2 0 81.591 25.813 52.858 +NYN C6 C6 C CH2 0 82.014 27.246 52.774 +NYN C7 C7 C CH2 0 83.412 27.364 50.272 +NYN C8 C8 C CH2 0 83.163 26.689 48.959 +NYN C1 C1 C CH2 0 78.293 29.664 50.528 +NYN C2 C2 C CH2 0 78.921 29.875 49.179 +NYN C3 C3 C CH2 0 81.919 24.222 49.734 +NYN N2 N2 N NSP -2 79.719 28.686 48.978 +NYN S1 S1 S S2 0 81.589 25.786 48.862 +NYN S2 S2 S S2 0 80.272 25.344 51.694 +NYN S3 S3 S S2 0 81.912 27.966 51.108 +NYN H2 H2 H H 0 81.384 23.318 51.475 +NYN H3 H3 H H 0 80.199 23.395 50.435 +NYN H4 H4 H H 0 82.373 25.249 52.694 +NYN H5 H5 H H 0 81.281 25.632 53.768 +NYN H6 H6 H H 0 81.452 27.774 53.376 +NYN H7 H7 H H 0 82.937 27.319 53.088 +NYN H8 H8 H H 0 84.011 28.123 50.124 +NYN H9 H9 H H 0 83.873 26.734 50.862 +NYN H10 H10 H H 0 83.178 27.364 48.252 +NYN H11 H11 H H 0 83.893 26.061 48.786 +NYN H12 H12 H H 0 77.323 29.644 50.456 +NYN H13 H13 H H 0 78.567 30.363 51.147 +NYN H14 H14 H H 0 78.237 29.952 48.491 +NYN H15 H15 H H 0 79.482 30.670 49.182 +NYN H16 H16 H H 0 82.815 24.260 50.123 +NYN H17 H17 H H 0 81.911 23.495 49.081 loop_ _chem_comp_acedrg.comp_id @@ -96,11 +95,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -NYN N2 RU SING n 2.09 0.09 2.09 0.09 -NYN S1 RU SING n 2.34 0.08 2.34 0.08 -NYN RU S3 SING n 2.34 0.08 2.34 0.08 -NYN RU N1 SING n 2.09 0.09 2.09 0.09 -NYN RU S2 SING n 2.34 0.08 2.34 0.08 +NYN N2 RU SINGLE n 2.1 0.12 2.1 0.12 +NYN S1 RU SINGLE n 2.37 0.08 2.37 0.08 +NYN RU S3 SINGLE n 2.37 0.08 2.37 0.08 +NYN RU N1 SINGLE n 2.1 0.12 2.1 0.12 +NYN RU S2 SINGLE n 2.37 0.08 2.37 0.08 NYN C2 N2 SINGLE n 1.446 0.0200 1.446 0.0200 NYN C8 S1 SINGLE n 1.814 0.0200 1.814 0.0200 NYN C3 S1 SINGLE n 1.814 0.0200 1.814 0.0200 @@ -138,7 +137,13 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd NYN RU N2 C2 180.00 5.0 +NYN RU S1 C8 109.47 5.0 +NYN RU S1 C3 109.47 5.0 +NYN RU S3 C7 109.47 5.0 +NYN RU S3 C6 109.47 5.0 NYN RU N1 C1 180.00 5.0 +NYN RU S2 C4 109.47 5.0 +NYN RU S2 C5 109.47 5.0 NYN C3 C4 S2 113.910 3.00 NYN C3 C4 H2 109.010 3.00 NYN C3 C4 H3 109.010 3.00 @@ -190,16 +195,16 @@ NYN H16 C3 H17 108.004 3.00 NYN C8 S1 C3 102.179 2.56 NYN C4 S2 C5 102.179 2.56 NYN C7 S3 C6 102.179 2.56 -NYN N1 RU N2 90.0 5.0 -NYN N1 RU S1 90.0 5.0 -NYN N1 RU S2 90.0 5.0 -NYN N1 RU S3 180.0 5.0 -NYN N2 RU S1 180.0 5.0 -NYN N2 RU S2 90.0 5.0 +NYN N2 RU S1 90.0 5.0 NYN N2 RU S3 90.0 5.0 -NYN S1 RU S2 90.0 5.0 +NYN N2 RU N1 90.0 5.0 +NYN N2 RU S2 180.0 5.0 NYN S1 RU S3 90.0 5.0 -NYN S2 RU S3 90.0 5.0 +NYN S1 RU N1 180.0 5.0 +NYN S1 RU S2 90.0 5.0 +NYN S3 RU N1 90.0 5.0 +NYN S3 RU S2 90.0 5.0 +NYN N1 RU S2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -211,30 +216,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -NYN sp3_sp3_37 C3 C4 S2 C5 180.000 10.0 3 -NYN sp3_sp3_25 S1 C3 C4 S2 180.000 10.0 3 -NYN sp3_sp3_43 C6 C5 S2 C4 180.000 10.0 3 -NYN sp3_sp3_46 S2 C5 C6 S3 180.000 10.0 3 -NYN sp3_sp3_40 C5 C6 S3 C7 180.000 10.0 3 -NYN sp3_sp3_34 C8 C7 S3 C6 180.000 10.0 3 +NYN sp3_sp3_1 C3 C4 S2 C5 180.000 10.0 3 +NYN sp3_sp3_2 S1 C3 C4 S2 180.000 10.0 3 +NYN sp3_sp3_3 C6 C5 S2 C4 180.000 10.0 3 +NYN sp3_sp3_4 S2 C5 C6 S3 180.000 10.0 3 +NYN sp3_sp3_5 C5 C6 S3 C7 180.000 10.0 3 +NYN sp3_sp3_6 C8 C7 S3 C6 180.000 10.0 3 NYN sp3_sp3_7 S3 C7 C8 S1 180.000 10.0 3 -NYN sp3_sp3_1 C7 C8 S1 C3 180.000 10.0 3 -NYN sp3_sp3_16 N1 C1 C2 N2 180.000 10.0 3 -NYN sp3_sp3_4 C4 C3 S1 C8 180.000 10.0 3 +NYN sp3_sp3_8 C7 C8 S1 C3 180.000 10.0 3 +NYN sp3_sp3_9 N1 C1 C2 N2 180.000 10.0 3 +NYN sp3_sp3_10 C4 C3 S1 C8 180.000 10.0 3 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -NYN acedrg 289 "dictionary generator" -NYN acedrg_database 12 "data source" -NYN rdkit 2019.09.1 "Chemoinformatics tool" -NYN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -NYN servalcat 0.4.62 'optimization tool' +NYN acedrg 311 'dictionary generator' +NYN 'acedrg_database' 12 'data source' +NYN rdkit 2019.09.1 'Chemoinformatics tool' +NYN servalcat 0.4.93 'optimization tool' +NYN metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/O1N.cif b/o/O1N.cif new file mode 100644 index 0000000000..3451021037 --- /dev/null +++ b/o/O1N.cif @@ -0,0 +1,433 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O1N O1N dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II) NON-POLYMER 47 23 . + +data_comp_O1N +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O1N OS OS OS OS 3.00 12.493 38.277 -7.228 +O1N C1 C1 C CR5 -1 10.799 37.438 -5.877 +O1N C2 C2 C CH3 0 11.417 34.989 -5.977 +O1N C3 C3 C CR56 0 9.486 36.043 -4.740 +O1N C4 C4 C CR56 0 8.993 37.331 -4.575 +O1N C5 C5 C CH3 0 9.664 39.632 -5.393 +O1N C6 C6 C CR16 0 7.862 37.584 -3.801 +O1N C7 C7 C CR16 0 7.256 36.491 -3.209 +O1N C8 C8 C CR16 0 7.751 35.200 -3.376 +O1N C9 C9 C CR16 0 8.874 34.944 -4.142 +O1N C10 C10 C CR16 0 11.610 39.397 -8.921 +O1N C11 C11 C CR6 0 11.060 38.131 -8.937 +O1N C12 C12 C CH3 0 9.558 37.940 -8.946 +O1N C13 C13 C CR16 0 11.927 37.054 -8.972 +O1N C14 C14 C CR16 0 13.299 37.233 -8.978 +O1N C15 C15 C CR6 0 13.861 38.505 -8.949 +O1N C16 C16 C CH1 0 15.388 38.682 -8.971 +O1N C17 C17 C CH3 0 15.860 39.026 -10.393 +O1N C18 C18 C CH3 0 15.987 39.654 -7.939 +O1N C19 C19 C CR16 0 12.981 39.587 -8.930 +O1N N1 N1 N NR5 0 10.593 36.119 -5.542 +O1N N2 N2 N NR5 1 9.806 38.179 -5.281 +O1N CL1 CL1 CL CL -1 14.195 37.207 -5.892 +O1N CL2 CL2 CL CL -1 13.029 40.186 -5.852 +O1N H1 H1 H H 0 11.769 34.529 -5.200 +O1N H2 H2 H H 0 12.148 35.309 -6.524 +O1N H3 H3 H H 0 10.873 34.376 -6.494 +O1N H4 H4 H H 0 8.725 39.863 -5.461 +O1N H5 H5 H H 0 10.129 39.943 -6.183 +O1N H6 H6 H H 0 10.043 40.055 -4.608 +O1N H7 H7 H H 0 7.522 38.453 -3.685 +O1N H8 H8 H H 0 6.490 36.625 -2.680 +O1N H9 H9 H H 0 7.311 34.482 -2.956 +O1N H10 H10 H H 0 9.201 34.070 -4.249 +O1N HC10 HC10 H H 0 11.038 40.147 -8.906 +O1N H12 H12 H H 0 9.342 37.004 -9.095 +O1N H13 H13 H H 0 9.169 38.474 -9.659 +O1N H14 H14 H H 0 9.185 38.225 -8.097 +O1N HC13 HC13 H H 0 11.574 36.178 -8.986 +O1N HC14 HC14 H H 0 13.863 36.476 -8.996 +O1N H17 H17 H H 0 15.762 37.786 -8.759 +O1N H18 H18 H H 0 16.831 38.974 -10.439 +O1N H19 H19 H H 0 15.573 39.926 -10.626 +O1N H20 H20 H H 0 15.475 38.394 -11.023 +O1N H21 H21 H H 0 15.664 39.425 -7.052 +O1N H22 H22 H H 0 15.721 40.566 -8.151 +O1N H23 H23 H H 0 16.958 39.590 -7.951 +O1N HC19 HC19 H H 0 13.322 40.466 -8.918 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O1N C1 C[5](N[5]C[5,6a]C)2{2|C<3>} +O1N C2 C(N[5]C[5,6a]C[5])(H)3 +O1N C3 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +O1N C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +O1N C5 C(N[5]C[5,6a]C[5])(H)3 +O1N C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +O1N C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +O1N C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +O1N C9 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +O1N C10 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1N C11 C[6a](C[6a]C[6a]H)2(CH3){1|C<3>,2|H<1>} +O1N C12 C(C[6a]C[6a]2)(H)3 +O1N C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1N C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1N C15 C[6a](C[6a]C[6a]H)2(CCCH){1|C<3>,2|H<1>} +O1N C16 C(C[6a]C[6a]2)(CH3)2(H) +O1N C17 C(CC[6a]CH)(H)3 +O1N C18 C(CC[6a]CH)(H)3 +O1N C19 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +O1N N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +O1N N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +O1N CL1 Cl +O1N CL2 Cl +O1N H1 H(CN[5]HH) +O1N H2 H(CN[5]HH) +O1N H3 H(CN[5]HH) +O1N H4 H(CN[5]HH) +O1N H5 H(CN[5]HH) +O1N H6 H(CN[5]HH) +O1N H7 H(C[6a]C[5,6a]C[6a]) +O1N H8 H(C[6a]C[6a]2) +O1N H9 H(C[6a]C[6a]2) +O1N H10 H(C[6a]C[5,6a]C[6a]) +O1N HC10 H(C[6a]C[6a]2) +O1N H12 H(CC[6a]HH) +O1N H13 H(CC[6a]HH) +O1N H14 H(CC[6a]HH) +O1N HC13 H(C[6a]C[6a]2) +O1N HC14 H(C[6a]C[6a]2) +O1N H17 H(CC[6a]CC) +O1N H18 H(CCHH) +O1N H19 H(CCHH) +O1N H20 H(CCHH) +O1N H21 H(CCHH) +O1N H22 H(CCHH) +O1N H23 H(CCHH) +O1N HC19 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +O1N C1 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C10 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C11 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C13 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C14 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C15 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N C19 OS SINGLE n 2.2 0.05 2.2 0.05 +O1N CL1 OS SINGLE n 2.41 0.02 2.41 0.02 +O1N OS CL2 SINGLE n 2.41 0.02 2.41 0.02 +O1N C1 N1 SINGLE y 1.362 0.0200 1.362 0.0200 +O1N C1 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +O1N C2 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +O1N C3 C4 DOUBLE y 1.389 0.0102 1.389 0.0102 +O1N C3 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +O1N C3 N1 SINGLE y 1.364 0.0189 1.364 0.0189 +O1N C4 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +O1N C4 N2 SINGLE y 1.364 0.0189 1.364 0.0189 +O1N C5 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +O1N C6 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 +O1N C7 C8 SINGLE y 1.394 0.0142 1.394 0.0142 +O1N C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 +O1N C10 C11 DOUBLE y 1.382 0.0140 1.382 0.0140 +O1N C10 C19 SINGLE y 1.384 0.0132 1.384 0.0132 +O1N C11 C12 SINGLE n 1.505 0.0200 1.505 0.0200 +O1N C11 C13 SINGLE y 1.382 0.0140 1.382 0.0140 +O1N C13 C14 DOUBLE y 1.384 0.0132 1.384 0.0132 +O1N C14 C15 SINGLE y 1.387 0.0120 1.387 0.0120 +O1N C15 C16 SINGLE n 1.523 0.0118 1.523 0.0118 +O1N C15 C19 DOUBLE y 1.387 0.0120 1.387 0.0120 +O1N C16 C17 SINGLE n 1.526 0.0144 1.526 0.0144 +O1N C16 C18 SINGLE n 1.526 0.0144 1.526 0.0144 +O1N C2 H1 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C2 H2 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C2 H3 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C5 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C5 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C5 H6 SINGLE n 1.092 0.0100 0.969 0.0150 +O1N C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 +O1N C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 +O1N C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 +O1N C9 H10 SINGLE n 1.085 0.0150 0.940 0.0114 +O1N C10 HC10 SINGLE n 1.085 0.0150 0.944 0.0143 +O1N C12 H12 SINGLE n 1.092 0.0100 0.972 0.0144 +O1N C12 H13 SINGLE n 1.092 0.0100 0.972 0.0144 +O1N C12 H14 SINGLE n 1.092 0.0100 0.972 0.0144 +O1N C13 HC13 SINGLE n 1.085 0.0150 0.944 0.0143 +O1N C14 HC14 SINGLE n 1.085 0.0150 0.944 0.0143 +O1N C16 H17 SINGLE n 1.092 0.0100 0.993 0.0145 +O1N C17 H18 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C17 H19 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C17 H20 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C18 H21 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C18 H22 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C18 H23 SINGLE n 1.092 0.0100 0.972 0.0148 +O1N C19 HC19 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +O1N OS C1 N1 126.0405 5.0 +O1N OS C1 N2 126.0405 5.0 +O1N N1 C1 N2 107.919 3.00 +O1N N1 C2 H1 109.437 1.50 +O1N N1 C2 H2 109.437 1.50 +O1N N1 C2 H3 109.437 1.50 +O1N H1 C2 H2 109.440 1.50 +O1N H1 C2 H3 109.440 1.50 +O1N H2 C2 H3 109.440 1.50 +O1N C4 C3 C9 121.734 1.50 +O1N C4 C3 N1 108.121 3.00 +O1N C9 C3 N1 130.144 3.00 +O1N C3 C4 C6 121.734 1.50 +O1N C3 C4 N2 108.121 3.00 +O1N C6 C4 N2 130.144 3.00 +O1N N2 C5 H4 109.437 1.50 +O1N N2 C5 H5 109.437 1.50 +O1N N2 C5 H6 109.437 1.50 +O1N H4 C5 H5 109.440 1.50 +O1N H4 C5 H6 109.440 1.50 +O1N H5 C5 H6 109.440 1.50 +O1N C4 C6 C7 116.544 1.50 +O1N C4 C6 H7 121.842 1.50 +O1N C7 C6 H7 121.614 1.50 +O1N C6 C7 C8 121.722 1.50 +O1N C6 C7 H8 118.985 1.50 +O1N C8 C7 H8 119.293 1.50 +O1N C7 C8 C9 121.722 1.50 +O1N C7 C8 H9 119.293 1.50 +O1N C9 C8 H9 118.985 1.50 +O1N C3 C9 C8 116.544 1.50 +O1N C3 C9 H10 121.842 1.50 +O1N C8 C9 H10 121.614 1.50 +O1N C11 C10 C19 121.194 1.50 +O1N C11 C10 HC10 119.278 1.50 +O1N C19 C10 HC10 119.528 1.50 +O1N C10 C11 C12 121.074 1.75 +O1N C10 C11 C13 117.851 1.50 +O1N C12 C11 C13 121.074 1.75 +O1N C11 C12 H12 109.565 1.50 +O1N C11 C12 H13 109.565 1.50 +O1N C11 C12 H14 109.565 1.50 +O1N H12 C12 H13 109.334 1.91 +O1N H12 C12 H14 109.334 1.91 +O1N H13 C12 H14 109.334 1.91 +O1N C11 C13 C14 121.194 1.50 +O1N C11 C13 HC13 119.278 1.50 +O1N C14 C13 HC13 119.528 1.50 +O1N C13 C14 C15 120.951 1.50 +O1N C13 C14 HC14 119.591 1.50 +O1N C15 C14 HC14 119.452 1.50 +O1N C14 C15 C16 121.065 1.83 +O1N C14 C15 C19 117.870 1.50 +O1N C16 C15 C19 121.065 1.83 +O1N C15 C16 C17 111.981 3.00 +O1N C15 C16 C18 111.981 3.00 +O1N C15 C16 H17 106.823 3.00 +O1N C17 C16 C18 110.205 1.68 +O1N C17 C16 H17 107.636 1.50 +O1N C18 C16 H17 107.636 1.50 +O1N C16 C17 H18 109.530 1.50 +O1N C16 C17 H19 109.530 1.50 +O1N C16 C17 H20 109.530 1.50 +O1N H18 C17 H19 109.394 1.50 +O1N H18 C17 H20 109.394 1.50 +O1N H19 C17 H20 109.394 1.50 +O1N C16 C18 H21 109.530 1.50 +O1N C16 C18 H22 109.530 1.50 +O1N C16 C18 H23 109.530 1.50 +O1N H21 C18 H22 109.394 1.50 +O1N H21 C18 H23 109.394 1.50 +O1N H22 C18 H23 109.394 1.50 +O1N C10 C19 C15 120.951 1.50 +O1N C10 C19 HC19 119.591 1.50 +O1N C15 C19 HC19 119.452 1.50 +O1N C1 N1 C2 124.858 3.00 +O1N C1 N1 C3 107.919 3.00 +O1N C2 N1 C3 127.223 2.32 +O1N C1 N2 C4 107.919 3.00 +O1N C1 N2 C5 124.858 3.00 +O1N C4 N2 C5 127.223 2.32 +O1N C1 OS C10 109.02 5.0 +O1N C1 OS C11 87.36 5.0 +O1N C1 OS C13 94.54 5.0 +O1N C1 OS C14 124.73 5.0 +O1N C1 OS C15 160.93 5.0 +O1N C1 OS C19 145.44 5.0 +O1N C1 OS CL1 89.66 5.0 +O1N C1 OS CL2 89.63 5.0 +O1N C10 OS C11 36.71 5.0 +O1N C10 OS C13 66.46 5.0 +O1N C10 OS C14 78.61 5.0 +O1N C10 OS C15 66.46 5.0 +O1N C10 OS C19 37.18 5.0 +O1N C10 OS CL1 160.85 5.0 +O1N C10 OS CL2 94.54 5.0 +O1N C11 OS C13 37.17 5.0 +O1N C11 OS C14 66.62 5.0 +O1N C11 OS C15 78.66 5.0 +O1N C11 OS C19 66.67 5.0 +O1N C11 OS CL1 145.43 5.0 +O1N C11 OS CL2 124.76 5.0 +O1N C13 OS C14 36.66 5.0 +O1N C13 OS C15 66.5 5.0 +O1N C13 OS C19 78.64 5.0 +O1N C13 OS CL1 109.01 5.0 +O1N C13 OS CL2 160.89 5.0 +O1N C14 OS C15 37.24 5.0 +O1N C14 OS C19 66.66 5.0 +O1N C14 OS CL1 87.38 5.0 +O1N C14 OS CL2 145.46 5.0 +O1N C15 OS C19 36.68 5.0 +O1N C15 OS CL1 94.51 5.0 +O1N C15 OS CL2 108.97 5.0 +O1N C19 OS CL1 124.72 5.0 +O1N C19 OS CL2 87.36 5.0 +O1N CL1 OS CL2 89.63 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O1N const_0 N2 C1 N1 C2 180.000 0.0 1 +O1N const_1 N1 C1 N2 C5 180.000 0.0 1 +O1N sp2_sp3_1 C10 C11 C12 H12 150.000 20.0 6 +O1N const_2 C12 C11 C13 C14 180.000 0.0 1 +O1N const_3 C11 C13 C14 C15 0.000 0.0 1 +O1N const_4 C13 C14 C15 C16 180.000 0.0 1 +O1N sp2_sp3_2 C14 C15 C16 C17 -90.000 20.0 6 +O1N const_5 C16 C15 C19 C10 180.000 0.0 1 +O1N sp3_sp3_1 C18 C16 C17 H18 60.000 10.0 3 +O1N sp3_sp3_2 C17 C16 C18 H21 180.000 10.0 3 +O1N sp2_sp3_3 C1 N1 C2 H1 150.000 20.0 6 +O1N const_6 C4 C3 N1 C2 180.000 0.0 1 +O1N const_7 C9 C3 C4 C6 0.000 0.0 1 +O1N const_8 C4 C3 C9 C8 0.000 0.0 1 +O1N const_9 C3 C4 N2 C5 180.000 0.0 1 +O1N const_10 C3 C4 C6 C7 0.000 0.0 1 +O1N sp2_sp3_4 C1 N2 C5 H4 150.000 20.0 6 +O1N const_11 C4 C6 C7 C8 0.000 0.0 1 +O1N const_12 C6 C7 C8 C9 0.000 0.0 1 +O1N const_13 C7 C8 C9 C3 0.000 0.0 1 +O1N const_14 C19 C10 C11 C12 180.000 0.0 1 +O1N const_15 C11 C10 C19 C15 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +O1N chir_1 C16 C15 C17 C18 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O1N plan-4 OS 0.060 +O1N plan-4 C1 0.060 +O1N plan-4 N1 0.060 +O1N plan-4 N2 0.060 +O1N plan-1 C1 0.020 +O1N plan-1 C2 0.020 +O1N plan-1 C3 0.020 +O1N plan-1 C4 0.020 +O1N plan-1 C5 0.020 +O1N plan-1 C6 0.020 +O1N plan-1 C9 0.020 +O1N plan-1 N1 0.020 +O1N plan-1 N2 0.020 +O1N plan-2 C10 0.020 +O1N plan-2 C11 0.020 +O1N plan-2 C12 0.020 +O1N plan-2 C13 0.020 +O1N plan-2 C14 0.020 +O1N plan-2 C15 0.020 +O1N plan-2 C16 0.020 +O1N plan-2 C19 0.020 +O1N plan-2 HC10 0.020 +O1N plan-2 HC13 0.020 +O1N plan-2 HC14 0.020 +O1N plan-2 HC19 0.020 +O1N plan-3 C3 0.020 +O1N plan-3 C4 0.020 +O1N plan-3 C6 0.020 +O1N plan-3 C7 0.020 +O1N plan-3 C8 0.020 +O1N plan-3 C9 0.020 +O1N plan-3 H10 0.020 +O1N plan-3 H7 0.020 +O1N plan-3 H8 0.020 +O1N plan-3 H9 0.020 +O1N plan-3 N1 0.020 +O1N plan-3 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O1N ring-1 C1 NO +O1N ring-1 C3 NO +O1N ring-1 C4 NO +O1N ring-1 N1 NO +O1N ring-1 N2 NO +O1N ring-2 C10 YES +O1N ring-2 C11 YES +O1N ring-2 C13 YES +O1N ring-2 C14 YES +O1N ring-2 C15 YES +O1N ring-2 C19 YES +O1N ring-3 C3 YES +O1N ring-3 C4 YES +O1N ring-3 C6 YES +O1N ring-3 C7 YES +O1N ring-3 C8 YES +O1N ring-3 C9 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O1N acedrg 311 'dictionary generator' +O1N 'acedrg_database' 12 'data source' +O1N rdkit 2019.09.1 'Chemoinformatics tool' +O1N servalcat 0.4.93 'optimization tool' +O1N metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/O39.cif b/o/O39.cif index 648f3334c7..bb96e70849 100644 --- a/o/O39.cif +++ b/o/O39.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level O39 O39 . NON-POLYMER 98 58 . data_comp_O39 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,128 +20,128 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O39 IR07 IR07 IR IR 2.00 -27.769 -15.139 -11.685 -O39 C13 C13 C CR66 0 -25.544 -12.932 -12.431 -O39 C15 C15 C CR6 -1 -28.124 -14.374 -9.642 -O39 C16 C16 C CR16 0 -28.147 -12.218 -7.925 -O39 C17 C17 C CR16 0 -27.381 -14.401 -8.466 -O39 C18 C18 C CR6 0 -28.876 -13.274 -9.957 -O39 C01 C01 C CR16 0 -29.113 -17.206 -13.722 -O39 C02 C02 C CR16 0 -26.502 -17.064 -14.608 -O39 C03 C03 C CR6 -1 -28.371 -16.047 -13.499 -O39 C04 C04 C CR16 0 -28.551 -18.287 -14.350 -O39 C05 C05 C CR16 0 -27.255 -18.211 -14.799 -O39 C06 C06 C CR6 0 -27.045 -15.947 -13.962 -O39 C09 C09 C CR66 0 -24.735 -12.403 -13.465 -O39 C11 C11 C CR16 0 -25.449 -14.214 -14.851 -O39 C19 C19 C CR16 0 -28.890 -12.184 -9.094 -O39 C20 C20 C CR16 0 -27.392 -13.326 -7.612 -O39 C21 C21 C CR6 0 -29.660 -13.277 -11.217 -O39 C22 C22 C CR66 0 -31.115 -13.289 -13.538 -O39 C24 C24 C CR16 0 -31.063 -13.448 -11.157 -O39 C26 C26 C CR66 0 -29.707 -13.132 -13.521 -O39 C27 C27 C CR16 0 -29.396 -18.268 -8.536 -O39 C28 C28 C CR16 0 -29.829 -16.899 -10.403 -O39 C29 C29 C CR6 0 -27.663 -17.591 -10.049 -O39 C30 C30 C CR16 0 -28.066 -18.279 -8.902 -O39 C32 C32 C CR6 0 -26.242 -17.550 -10.505 -O39 C33 C33 C CR6 0 -23.638 -17.366 -11.374 -O39 C36 C36 C CR16 0 -24.073 -18.518 -10.764 -O39 C37 C37 C CR16 0 -24.558 -16.351 -11.522 -O39 C38 C38 C CH2 0 -22.225 -17.203 -11.889 -O39 C40 C40 C CR16 0 -24.859 -11.122 -11.000 -O39 C41 C41 C CR16 0 -24.058 -10.600 -12.024 -O39 C42 C42 C CR16 0 -23.993 -11.222 -13.231 -O39 C44 C44 C CR16 0 -29.723 -12.949 -15.922 -O39 C45 C45 C CR16 0 -31.115 -13.103 -15.936 -O39 C48 C48 C C 0 -20.374 -16.127 -10.509 -O39 C49 C49 C CH2 0 -20.120 -17.253 -9.524 -O39 C50 C50 C CH2 0 -19.203 -18.346 -10.056 -O39 C52 C52 C CH2 0 -20.017 -21.062 -9.626 -O39 C54 C54 C CR6 0 -19.529 -21.804 -10.851 -O39 C55 C55 C CR16 0 -20.098 -21.598 -12.107 -O39 C56 C56 C CR16 0 -18.479 -22.710 -10.775 -O39 C58 C58 C CR16 0 -18.599 -23.155 -13.032 -O39 C59 C59 C CR16 0 -19.635 -22.278 -13.205 -O39 C08 C08 C CR6 0 -26.238 -14.699 -13.775 -O39 C12 C12 C CR16 0 -24.703 -13.083 -14.694 -O39 C25 C25 C CR16 0 -31.785 -13.454 -12.312 -O39 C31 C31 C CR16 0 -30.294 -17.566 -9.296 -O39 C35 C35 C CR16 0 -25.377 -18.626 -10.326 -O39 C39 C39 C CR16 0 -25.586 -12.261 -11.192 -O39 C43 C43 C CR16 0 -29.030 -12.962 -14.747 -O39 C46 C46 C CR16 0 -31.800 -13.275 -14.775 -O39 N10 N10 N NRD6 0 -26.286 -14.073 -12.599 -O39 N14 N14 N NRD6 0 -28.538 -16.894 -10.789 -O39 N23 N23 N NRD6 0 -28.986 -13.151 -12.352 -O39 N34 N34 N NRD6 0 -25.840 -16.426 -11.135 -O39 N47 N47 N NH1 0 -21.480 -16.105 -11.265 -O39 N57 N57 N NRD6 0 -18.019 -23.382 -11.846 -O39 O53 O53 O O 0 -19.598 -15.165 -10.511 -O39 S51 S51 S S2 0 -19.012 -19.730 -8.898 -O39 H1 H1 H H 0 -28.159 -11.475 -7.341 -O39 H2 H2 H H 0 -26.861 -15.156 -8.246 -O39 H3 H3 H H 0 -29.999 -17.272 -13.407 -O39 H4 H4 H H 0 -25.616 -17.039 -14.930 -O39 H5 H5 H H 0 -29.050 -19.076 -14.482 -O39 H6 H6 H H 0 -26.869 -18.954 -15.239 -O39 H7 H7 H H 0 -25.431 -14.675 -15.674 -O39 H8 H8 H H 0 -29.406 -11.421 -9.301 -O39 H9 H9 H H 0 -26.888 -13.342 -6.815 -O39 H10 H10 H H 0 -31.495 -13.553 -10.324 -O39 H11 H11 H H 0 -29.682 -18.735 -7.769 -O39 H12 H12 H H 0 -30.447 -16.416 -10.928 -O39 H13 H13 H H 0 -27.439 -18.761 -8.388 -O39 H14 H14 H H 0 -23.478 -19.241 -10.641 -O39 H15 H15 H H 0 -24.267 -15.562 -11.947 -O39 H16 H16 H H 0 -21.737 -18.043 -11.763 -O39 H17 H17 H H 0 -22.268 -17.033 -12.855 -O39 H18 H18 H H 0 -24.896 -10.683 -10.166 -O39 H19 H19 H H 0 -23.560 -9.812 -11.875 -O39 H20 H20 H H 0 -23.453 -10.864 -13.913 -O39 H21 H21 H H 0 -29.257 -12.834 -16.735 -O39 H22 H22 H H 0 -31.579 -13.091 -16.758 -O39 H23 H23 H H 0 -20.974 -17.649 -9.250 -O39 H24 H24 H H 0 -19.724 -16.876 -8.710 -O39 H25 H25 H H 0 -18.317 -17.961 -10.239 -O39 H26 H26 H H 0 -19.567 -18.684 -10.905 -O39 H27 H27 H H 0 -20.145 -21.791 -8.980 -O39 H28 H28 H H 0 -20.894 -20.720 -9.910 -O39 H29 H29 H H 0 -20.812 -20.990 -12.212 -O39 H30 H30 H H 0 -18.073 -22.867 -9.935 -O39 H31 H31 H H 0 -18.277 -23.625 -13.782 -O39 H32 H32 H H 0 -20.019 -22.144 -14.056 -O39 H33 H33 H H 0 -24.176 -12.755 -15.404 -O39 H34 H34 H H 0 -32.723 -13.555 -12.292 -O39 H35 H35 H H 0 -31.208 -17.539 -9.065 -O39 H36 H36 H H 0 -25.669 -19.415 -9.900 -O39 H37 H37 H H 0 -26.117 -12.599 -10.498 -O39 H38 H38 H H 0 -28.097 -12.853 -14.751 -O39 H39 H39 H H 0 -32.735 -13.373 -14.794 -O39 H40 H40 H H 0 -21.734 -15.304 -11.541 +O39 IR07 IR07 IR IR 2.00 -27.627 -15.085 -11.699 +O39 C13 C13 C CR66 0 -25.709 -12.866 -12.779 +O39 C15 C15 C CR6 -1 -27.791 -14.130 -9.807 +O39 C16 C16 C CR16 0 -28.489 -12.980 -7.393 +O39 C17 C17 C CR16 0 -27.038 -14.363 -8.659 +O39 C18 C18 C CR6 0 -28.875 -13.274 -9.787 +O39 C01 C01 C CR16 0 -28.166 -17.728 -13.283 +O39 C02 C02 C CR16 0 -26.854 -16.783 -15.507 +O39 C03 C03 C CR6 -1 -27.469 -16.521 -13.203 +O39 C04 C04 C CR16 0 -28.210 -18.444 -14.446 +O39 C05 C05 C CR16 0 -27.557 -17.973 -15.563 +O39 C06 C06 C CR6 0 -26.811 -16.016 -14.316 +O39 C09 C09 C CR66 0 -24.740 -12.365 -13.684 +O39 C11 C11 C CR16 0 -25.132 -14.267 -15.054 +O39 C19 C19 C CR16 0 -29.232 -12.715 -8.529 +O39 C20 C20 C CR16 0 -27.395 -13.812 -7.460 +O39 C21 C21 C CR6 0 -29.588 -13.081 -11.088 +O39 C22 C22 C CR66 0 -30.903 -12.591 -13.457 +O39 C24 C24 C CR16 0 -30.478 -11.972 -11.208 +O39 C26 C26 C CR66 0 -29.989 -13.664 -13.292 +O39 C27 C27 C CR16 0 -29.437 -18.097 -8.407 +O39 C28 C28 C CR16 0 -29.836 -16.446 -10.047 +O39 C29 C29 C CR6 0 -27.725 -17.342 -9.892 +O39 C30 C30 C CR16 0 -28.128 -18.148 -8.830 +O39 C32 C32 C CR6 0 -26.328 -17.304 -10.400 +O39 C33 C33 C CR6 0 -23.824 -17.104 -11.503 +O39 C36 C36 C CR16 0 -24.214 -18.285 -10.914 +O39 C37 C37 C CR16 0 -24.736 -16.075 -11.506 +O39 C38 C38 C CH2 0 -22.461 -16.913 -12.130 +O39 C40 C40 C CR16 0 -25.311 -10.940 -11.375 +O39 C41 C41 C CR16 0 -24.358 -10.455 -12.272 +O39 C42 C42 C CR16 0 -24.079 -11.145 -13.407 +O39 C44 C44 C CR16 0 -30.441 -14.294 -15.588 +O39 C45 C45 C CR16 0 -31.336 -13.236 -15.734 +O39 C48 C48 C C 0 -20.419 -16.859 -10.591 +O39 C49 C49 C CH2 0 -20.114 -18.343 -10.741 +O39 C50 C50 C CH2 0 -18.870 -18.897 -10.040 +O39 C52 C52 C CH2 0 -19.904 -21.502 -9.322 +O39 C54 C54 C CR6 0 -19.309 -22.145 -10.556 +O39 C55 C55 C CR16 0 -20.054 -22.338 -11.719 +O39 C56 C56 C CR16 0 -17.987 -22.567 -10.577 +O39 C58 C58 C CR16 0 -18.177 -23.309 -12.750 +O39 C59 C59 C CR16 0 -19.487 -22.924 -12.823 +O39 C08 C08 C CR6 0 -26.092 -14.725 -14.107 +O39 C12 C12 C CR16 0 -24.468 -13.108 -14.841 +O39 C25 C25 C CR16 0 -31.128 -11.740 -12.369 +O39 C31 C31 C CR16 0 -30.305 -17.227 -9.016 +O39 C35 C35 C CR16 0 -25.478 -18.407 -10.375 +O39 C39 C39 C CR16 0 -25.972 -12.108 -11.619 +O39 C43 C43 C CR16 0 -29.787 -14.503 -14.409 +O39 C46 C46 C CR16 0 -31.563 -12.396 -14.693 +O39 N10 N10 N NRD6 1 -26.380 -14.043 -13.003 +O39 N14 N14 N NRD6 1 -28.556 -16.446 -10.464 +O39 N23 N23 N NRD6 1 -29.311 -13.886 -12.111 +O39 N34 N34 N NRD6 1 -25.989 -16.172 -11.044 +O39 N47 N47 N NH1 0 -21.473 -16.323 -11.223 +O39 N57 N57 N NRD6 0 -17.423 -23.142 -11.655 +O39 O53 O53 O O 0 -19.704 -16.142 -9.873 +O39 S51 S51 S S2 0 -19.220 -19.968 -8.617 +O39 H1 H1 H H 0 -28.733 -12.592 -6.568 +O39 H2 H2 H H 0 -26.294 -14.936 -8.685 +O39 H3 H3 H H 0 -28.622 -18.072 -12.538 +O39 H4 H4 H H 0 -26.425 -16.481 -16.287 +O39 H5 H5 H H 0 -28.684 -19.257 -14.484 +O39 H6 H6 H H 0 -27.586 -18.468 -16.366 +O39 H7 H7 H H 0 -24.948 -14.777 -15.822 +O39 H8 H8 H H 0 -29.973 -12.142 -8.450 +O39 H9 H9 H H 0 -26.891 -13.993 -6.685 +O39 H10 H10 H H 0 -30.628 -11.406 -10.475 +O39 H11 H11 H H 0 -29.732 -18.654 -7.705 +O39 H12 H12 H H 0 -30.432 -15.838 -10.456 +O39 H13 H13 H H 0 -27.520 -18.745 -8.423 +O39 H14 H14 H H 0 -23.617 -19.016 -10.879 +O39 H15 H15 H H 0 -24.473 -15.274 -11.915 +O39 H16 H16 H H 0 -22.139 -17.778 -12.460 +O39 H17 H17 H H 0 -22.555 -16.324 -12.909 +O39 H18 H18 H H 0 -25.506 -10.451 -10.591 +O39 H19 H19 H H 0 -23.912 -9.642 -12.093 +O39 H20 H20 H H 0 -23.432 -10.817 -14.006 +O39 H21 H21 H H 0 -30.284 -14.876 -16.315 +O39 H22 H22 H H 0 -31.782 -13.103 -16.555 +O39 H23 H23 H H 0 -20.039 -18.552 -11.696 +O39 H24 H24 H H 0 -20.896 -18.851 -10.436 +O39 H25 H25 H H 0 -18.305 -18.153 -9.738 +O39 H26 H26 H H 0 -18.348 -19.413 -10.695 +O39 H27 H27 H H 0 -19.846 -22.233 -8.668 +O39 H28 H28 H H 0 -20.844 -21.369 -9.576 +O39 H29 H29 H H 0 -20.958 -22.068 -11.757 +O39 H30 H30 H H 0 -17.458 -22.447 -9.801 +O39 H31 H31 H H 0 -17.782 -23.711 -13.504 +O39 H32 H32 H H 0 -19.988 -23.057 -13.611 +O39 H33 H33 H H 0 -23.829 -12.797 -15.461 +O39 H34 H34 H H 0 -31.734 -11.022 -12.449 +O39 H35 H35 H H 0 -31.206 -17.173 -8.742 +O39 H36 H36 H H 0 -25.745 -19.215 -9.967 +O39 H37 H37 H H 0 -26.595 -12.405 -11.014 +O39 H38 H38 H H 0 -29.216 -15.208 -14.341 +O39 H39 H39 H H 0 -32.170 -11.685 -14.793 +O39 H40 H40 H H 0 -21.604 -15.459 -11.074 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type O39 C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} -O39 C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -O39 C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} -O39 C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} -O39 C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} -O39 C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} -O39 C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} -O39 C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -O39 C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} -O39 C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} -O39 C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +O39 C15 C[6](C[6]C[6a]C[6])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +O39 C16 C[6](C[6]C[6]H)2(H){1|C<2>,1|C<3>,1|H<1>} +O39 C17 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +O39 C18 C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)(C[6]C[6]){3|C<3>,3|H<1>} +O39 C01 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} +O39 C02 C[6](C[6]C[6a]C[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +O39 C03 C[6](C[6]C[6a]C[6])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +O39 C04 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +O39 C05 C[6](C[6]C[6]H)2(H){1|C<2>,1|C<3>,1|H<1>} +O39 C06 C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)(C[6]C[6]){3|C<3>,3|H<1>} O39 C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} -O39 C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} -O39 C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} -O39 C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} -O39 C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +O39 C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[6])(H){1|C<2>,3|C<3>} +O39 C19 C[6](C[6]C[6a]C[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +O39 C20 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} +O39 C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]2){2|H<1>,4|C<3>} O39 C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} -O39 C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} +O39 C24 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[6])(H){1|C<2>,3|C<3>} O39 C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} O39 C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} O39 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} @@ -167,7 +166,7 @@ O39 C55 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} O39 C56 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} O39 C58 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} O39 C59 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} -O39 C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} +O39 C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]2){2|H<1>,4|C<3>} O39 C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} O39 C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} O39 C31 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} @@ -175,23 +174,23 @@ O39 C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<4>,1|N<2>,2|C<3>} O39 C39 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} O39 C43 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} O39 C46 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -O39 N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +O39 N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6]){1|C<2>,2|H<1>,4|C<3>} O39 N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -O39 N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} +O39 N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6]){1|C<2>,2|H<1>,4|C<3>} O39 N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} O39 N47 N(CC[6a]HH)(CCO)(H) O39 N57 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} O39 O53 O(CCN) O39 S51 S(CC[6a]HH)(CCHH) -O39 H1 H(C[6a]C[6a]2) -O39 H2 H(C[6a]C[6a]2) -O39 H3 H(C[6a]C[6a]2) -O39 H4 H(C[6a]C[6a]2) -O39 H5 H(C[6a]C[6a]2) -O39 H6 H(C[6a]C[6a]2) +O39 H1 H(C[6]C[6]2) +O39 H2 H(C[6]C[6]2) +O39 H3 H(C[6]C[6]2) +O39 H4 H(C[6]C[6]2) +O39 H5 H(C[6]C[6]2) +O39 H6 H(C[6]C[6]2) O39 H7 H(C[6a]C[6a]2) -O39 H8 H(C[6a]C[6a]2) -O39 H9 H(C[6a]C[6a]2) +O39 H8 H(C[6]C[6]2) +O39 H9 H(C[6]C[6]2) O39 H10 H(C[6a]C[6a]2) O39 H11 H(C[6a]C[6a]2) O39 H12 H(C[6a]C[6a]N[6a]) @@ -234,43 +233,43 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O39 C03 IR07 SING n 2.11 0.1 2.11 0.1 -O39 N10 IR07 SING n 2.09 0.06 2.09 0.06 -O39 N23 IR07 SING n 2.09 0.06 2.09 0.06 -O39 N34 IR07 SING n 2.09 0.06 2.09 0.06 -O39 IR07 C15 SING n 2.11 0.1 2.11 0.1 -O39 IR07 N14 SING n 2.09 0.06 2.09 0.06 +O39 C03 IR07 SINGLE n 2.04 0.04 2.04 0.04 +O39 N10 IR07 SINGLE n 2.03 0.02 2.03 0.02 +O39 N23 IR07 SINGLE n 2.03 0.02 2.03 0.02 +O39 N34 IR07 SINGLE n 2.03 0.02 2.03 0.02 +O39 IR07 C15 SINGLE n 2.07 0.05 2.07 0.05 +O39 IR07 N14 SINGLE n 2.03 0.02 2.03 0.02 O39 C44 C45 DOUBLE y 1.401 0.0145 1.401 0.0145 O39 C45 C46 SINGLE y 1.360 0.0112 1.360 0.0112 O39 C44 C43 SINGLE y 1.364 0.0110 1.364 0.0110 -O39 C02 C05 DOUBLE y 1.385 0.0100 1.385 0.0100 -O39 C04 C05 SINGLE y 1.376 0.0151 1.376 0.0151 -O39 C02 C06 SINGLE y 1.390 0.0141 1.390 0.0141 +O39 C02 C05 DOUBLE y 1.385 0.0154 1.385 0.0154 +O39 C04 C05 SINGLE y 1.385 0.0190 1.385 0.0190 +O39 C02 C06 SINGLE y 1.395 0.0195 1.395 0.0195 O39 C22 C46 DOUBLE y 1.414 0.0112 1.414 0.0112 -O39 C11 C12 DOUBLE y 1.365 0.0112 1.365 0.0112 -O39 C11 C08 SINGLE y 1.413 0.0100 1.413 0.0100 +O39 C11 C12 DOUBLE y 1.361 0.0130 1.361 0.0130 +O39 C11 C08 SINGLE y 1.413 0.0135 1.413 0.0135 O39 C26 C43 DOUBLE y 1.410 0.0138 1.410 0.0138 O39 C09 C12 SINGLE y 1.409 0.0100 1.409 0.0100 -O39 C01 C04 DOUBLE y 1.372 0.0133 1.372 0.0133 -O39 C06 C08 SINGLE n 1.486 0.0100 1.486 0.0100 -O39 C03 C06 DOUBLE y 1.391 0.0200 1.391 0.0200 +O39 C01 C04 DOUBLE y 1.374 0.0200 1.374 0.0200 +O39 C06 C08 SINGLE n 1.479 0.0129 1.479 0.0129 +O39 C03 C06 DOUBLE y 1.385 0.0200 1.385 0.0200 O39 C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 O39 C22 C25 SINGLE y 1.409 0.0100 1.409 0.0100 -O39 C08 N10 DOUBLE y 1.323 0.0100 1.323 0.0100 -O39 C26 N23 SINGLE y 1.369 0.0100 1.369 0.0100 +O39 C08 N10 DOUBLE y 1.316 0.0100 1.316 0.0100 +O39 C26 N23 SINGLE y 1.361 0.0100 1.361 0.0100 O39 C09 C42 DOUBLE y 1.414 0.0112 1.414 0.0112 O39 C13 C09 SINGLE y 1.418 0.0100 1.418 0.0100 O39 C41 C42 SINGLE y 1.360 0.0112 1.360 0.0112 -O39 C01 C03 SINGLE y 1.391 0.0200 1.391 0.0200 +O39 C01 C03 SINGLE y 1.385 0.0200 1.385 0.0200 O39 C58 C59 SINGLE y 1.371 0.0187 1.371 0.0187 O39 C55 C59 DOUBLE y 1.378 0.0184 1.378 0.0184 O39 C38 N47 SINGLE n 1.457 0.0115 1.457 0.0115 O39 C33 C38 SINGLE n 1.510 0.0100 1.510 0.0100 -O39 C24 C25 DOUBLE y 1.365 0.0112 1.365 0.0112 +O39 C24 C25 DOUBLE y 1.361 0.0130 1.361 0.0130 O39 C58 N57 DOUBLE y 1.337 0.0200 1.337 0.0200 -O39 C13 N10 SINGLE y 1.369 0.0100 1.369 0.0100 +O39 C13 N10 SINGLE y 1.361 0.0100 1.361 0.0100 O39 C13 C39 DOUBLE y 1.410 0.0138 1.410 0.0138 -O39 C21 N23 DOUBLE y 1.323 0.0100 1.323 0.0100 +O39 C21 N23 DOUBLE y 1.316 0.0100 1.316 0.0100 O39 C48 N47 SINGLE n 1.330 0.0100 1.330 0.0100 O39 C33 C37 SINGLE y 1.377 0.0187 1.377 0.0187 O39 C37 N34 DOUBLE y 1.335 0.0100 1.335 0.0100 @@ -278,9 +277,9 @@ O39 C33 C36 DOUBLE y 1.379 0.0157 1.379 0.0157 O39 C40 C41 DOUBLE y 1.401 0.0145 1.401 0.0145 O39 C54 C55 SINGLE y 1.393 0.0100 1.393 0.0100 O39 C56 N57 SINGLE y 1.342 0.0145 1.342 0.0145 -O39 C21 C24 SINGLE y 1.413 0.0100 1.413 0.0100 +O39 C21 C24 SINGLE y 1.413 0.0135 1.413 0.0135 O39 C32 N34 SINGLE y 1.345 0.0100 1.345 0.0100 -O39 C18 C21 SINGLE n 1.486 0.0100 1.486 0.0100 +O39 C18 C21 SINGLE n 1.479 0.0129 1.479 0.0129 O39 C48 O53 DOUBLE n 1.234 0.0183 1.234 0.0183 O39 C48 C49 SINGLE n 1.512 0.0100 1.512 0.0100 O39 C36 C35 SINGLE y 1.382 0.0100 1.382 0.0100 @@ -290,30 +289,30 @@ O39 C54 C56 DOUBLE y 1.386 0.0114 1.386 0.0114 O39 C52 C54 SINGLE n 1.509 0.0108 1.509 0.0108 O39 C32 C35 DOUBLE y 1.389 0.0100 1.389 0.0100 O39 C29 C32 SINGLE n 1.483 0.0121 1.483 0.0121 -O39 C15 C18 DOUBLE y 1.391 0.0200 1.391 0.0200 -O39 C18 C19 SINGLE y 1.390 0.0141 1.390 0.0141 -O39 C15 C17 SINGLE y 1.391 0.0200 1.391 0.0200 +O39 C15 C18 DOUBLE y 1.385 0.0200 1.385 0.0200 +O39 C18 C19 SINGLE y 1.395 0.0195 1.395 0.0195 +O39 C15 C17 SINGLE y 1.385 0.0200 1.385 0.0200 O39 C50 S51 SINGLE n 1.814 0.0100 1.814 0.0100 O39 C29 N14 DOUBLE y 1.344 0.0153 1.344 0.0153 O39 C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 O39 C29 C30 SINGLE y 1.384 0.0155 1.384 0.0155 O39 C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 O39 C52 S51 SINGLE n 1.820 0.0100 1.820 0.0100 -O39 C16 C19 DOUBLE y 1.385 0.0100 1.385 0.0100 +O39 C16 C19 DOUBLE y 1.385 0.0154 1.385 0.0154 O39 C27 C30 DOUBLE y 1.379 0.0146 1.379 0.0146 -O39 C17 C20 DOUBLE y 1.372 0.0133 1.372 0.0133 +O39 C17 C20 DOUBLE y 1.374 0.0200 1.374 0.0200 O39 C27 C31 SINGLE y 1.373 0.0140 1.373 0.0140 -O39 C16 C20 SINGLE y 1.376 0.0151 1.376 0.0151 -O39 C16 H1 SINGLE n 1.085 0.0150 0.945 0.0183 -O39 C17 H2 SINGLE n 1.085 0.0150 0.943 0.0200 -O39 C01 H3 SINGLE n 1.085 0.0150 0.943 0.0200 -O39 C02 H4 SINGLE n 1.085 0.0150 0.944 0.0162 -O39 C04 H5 SINGLE n 1.085 0.0150 0.944 0.0172 -O39 C05 H6 SINGLE n 1.085 0.0150 0.945 0.0183 -O39 C11 H7 SINGLE n 1.085 0.0150 0.944 0.0108 -O39 C19 H8 SINGLE n 1.085 0.0150 0.944 0.0162 -O39 C20 H9 SINGLE n 1.085 0.0150 0.944 0.0172 -O39 C24 H10 SINGLE n 1.085 0.0150 0.944 0.0108 +O39 C16 C20 SINGLE y 1.385 0.0190 1.385 0.0190 +O39 C16 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C17 H2 SINGLE n 1.085 0.0150 0.942 0.0200 +O39 C01 H3 SINGLE n 1.085 0.0150 0.942 0.0200 +O39 C02 H4 SINGLE n 1.085 0.0150 0.941 0.0110 +O39 C04 H5 SINGLE n 1.085 0.0150 0.942 0.0165 +O39 C05 H6 SINGLE n 1.085 0.0150 0.944 0.0200 +O39 C11 H7 SINGLE n 1.085 0.0150 0.942 0.0173 +O39 C19 H8 SINGLE n 1.085 0.0150 0.941 0.0110 +O39 C20 H9 SINGLE n 1.085 0.0150 0.942 0.0165 +O39 C24 H10 SINGLE n 1.085 0.0150 0.942 0.0173 O39 C27 H11 SINGLE n 1.085 0.0150 0.943 0.0195 O39 C28 H12 SINGLE n 1.085 0.0150 0.944 0.0200 O39 C30 H13 SINGLE n 1.085 0.0150 0.944 0.0200 @@ -352,188 +351,200 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O39 C09 C13 N10 122.182 1.50 -O39 C09 C13 C39 119.291 1.50 -O39 N10 C13 C39 118.527 1.50 -O39 C18 C15 C17 120.096 3.00 -O39 C19 C16 C20 120.288 1.50 -O39 C19 C16 H1 119.795 1.50 -O39 C20 C16 H1 119.917 1.50 -O39 C15 C17 C20 120.096 2.08 -O39 C15 C17 H2 120.641 1.50 -O39 C20 C17 H2 119.262 1.50 -O39 C21 C18 C15 120.007 1.87 -O39 C21 C18 C19 119.896 3.00 -O39 C15 C18 C19 120.096 2.08 -O39 C04 C01 C03 120.096 2.08 -O39 C04 C01 H3 119.262 1.50 -O39 C03 C01 H3 120.641 1.50 -O39 C05 C02 C06 120.102 1.61 -O39 C05 C02 H4 119.774 1.50 -O39 C06 C02 H4 120.124 1.50 -O39 C06 C03 C01 120.096 3.00 -O39 C05 C04 C01 119.321 1.50 -O39 C05 C04 H5 120.072 1.50 -O39 C01 C04 H5 120.606 1.50 -O39 C02 C05 C04 120.288 1.50 -O39 C02 C05 H6 119.795 1.50 -O39 C04 C05 H6 119.917 1.50 -O39 C02 C06 C08 119.896 3.00 -O39 C02 C06 C03 120.096 2.08 -O39 C08 C06 C03 120.007 1.87 -O39 C12 C09 C42 122.155 1.50 -O39 C12 C09 C13 118.794 1.50 -O39 C42 C09 C13 119.051 1.50 -O39 C12 C11 C08 119.095 1.50 -O39 C12 C11 H7 120.486 1.50 -O39 C08 C11 H7 120.419 1.50 -O39 C18 C19 C16 120.102 1.61 -O39 C18 C19 H8 120.124 1.50 -O39 C16 C19 H8 119.774 1.50 -O39 C17 C20 C16 119.321 1.50 -O39 C17 C20 H9 120.606 1.50 -O39 C16 C20 H9 120.072 1.50 -O39 N23 C21 C24 122.226 1.50 -O39 N23 C21 C18 116.684 2.16 -O39 C24 C21 C18 121.089 3.00 -O39 C46 C22 C26 119.051 1.50 -O39 C46 C22 C25 122.155 1.50 -O39 C26 C22 C25 118.794 1.50 -O39 C25 C24 C21 119.095 1.50 -O39 C25 C24 H10 120.486 1.50 -O39 C21 C24 H10 120.419 1.50 -O39 C43 C26 C22 119.291 1.50 -O39 C43 C26 N23 118.527 1.50 -O39 C22 C26 N23 122.182 1.50 -O39 C30 C27 C31 119.277 1.50 -O39 C30 C27 H11 120.268 1.50 -O39 C31 C27 H11 120.455 1.50 -O39 N14 C28 C31 123.665 1.50 -O39 N14 C28 H12 117.868 1.86 -O39 C31 C28 H12 118.470 1.50 -O39 C32 C29 N14 116.581 1.50 -O39 C32 C29 C30 121.334 1.50 -O39 N14 C29 C30 122.085 1.50 -O39 C29 C30 C27 119.060 1.50 -O39 C29 C30 H13 120.367 1.50 -O39 C27 C30 H13 120.573 1.50 -O39 N34 C32 C35 121.995 1.50 -O39 N34 C32 C29 116.626 1.50 -O39 C35 C32 C29 121.379 1.50 -O39 C38 C33 C37 120.828 1.50 -O39 C38 C33 C36 122.157 1.50 -O39 C37 C33 C36 117.015 1.50 -O39 C33 C36 C35 120.688 1.50 -O39 C33 C36 H14 119.815 1.50 -O39 C35 C36 H14 119.496 1.50 -O39 C33 C37 N34 123.061 1.50 -O39 C33 C37 H15 118.500 1.50 -O39 N34 C37 H15 118.439 1.50 -O39 N47 C38 C33 113.441 1.50 -O39 N47 C38 H16 108.941 1.50 -O39 N47 C38 H17 108.941 1.50 -O39 C33 C38 H16 108.985 1.50 -O39 C33 C38 H17 108.985 1.50 -O39 H16 C38 H17 107.905 1.50 -O39 C41 C40 C39 120.745 1.50 -O39 C41 C40 H18 119.708 1.50 -O39 C39 C40 H18 119.546 1.50 -O39 C42 C41 C40 120.348 1.50 -O39 C42 C41 H19 119.842 1.50 -O39 C40 C41 H19 119.812 1.50 -O39 C09 C42 C41 120.320 1.50 -O39 C09 C42 H20 119.930 1.50 -O39 C41 C42 H20 119.750 1.50 -O39 C45 C44 C43 120.745 1.50 -O39 C45 C44 H21 119.708 1.50 -O39 C43 C44 H21 119.546 1.50 -O39 C44 C45 C46 120.348 1.50 -O39 C44 C45 H22 119.812 1.50 -O39 C46 C45 H22 119.842 1.50 -O39 N47 C48 O53 122.644 1.50 -O39 N47 C48 C49 116.257 2.17 -O39 O53 C48 C49 121.099 1.50 -O39 C48 C49 C50 112.601 2.12 -O39 C48 C49 H23 109.085 1.50 -O39 C48 C49 H24 109.085 1.50 -O39 C50 C49 H23 109.166 1.50 -O39 C50 C49 H24 109.166 1.50 -O39 H23 C49 H24 106.957 3.00 -O39 C49 C50 S51 113.373 3.00 -O39 C49 C50 H25 108.964 1.50 -O39 C49 C50 H26 108.964 1.50 -O39 S51 C50 H25 108.772 1.50 -O39 S51 C50 H26 108.772 1.50 -O39 H25 C50 H26 107.881 1.50 -O39 C54 C52 S51 113.672 3.00 -O39 C54 C52 H27 100.201 1.50 -O39 C54 C52 H28 100.201 1.50 -O39 S51 C52 H27 108.732 1.50 -O39 S51 C52 H28 108.732 1.50 -O39 H27 C52 H28 108.038 1.50 -O39 C55 C54 C56 117.478 1.50 -O39 C55 C54 C52 120.847 1.54 -O39 C56 C54 C52 121.674 1.50 -O39 C59 C55 C54 122.622 3.00 -O39 C59 C55 H29 118.920 1.50 -O39 C54 C55 H29 118.457 3.00 -O39 N57 C56 C54 121.059 3.00 -O39 N57 C56 H30 119.076 1.50 -O39 C54 C56 H30 119.864 1.92 -O39 C59 C58 N57 123.049 2.84 -O39 C59 C58 H31 118.690 1.50 -O39 N57 C58 H31 118.262 1.50 -O39 C58 C59 C55 118.643 1.50 -O39 C58 C59 H32 120.663 1.50 -O39 C55 C59 H32 120.694 1.50 -O39 C11 C08 C06 121.089 3.00 -O39 C11 C08 N10 122.226 1.50 -O39 C06 C08 N10 116.684 2.16 -O39 C11 C12 C09 119.612 1.50 -O39 C11 C12 H33 120.340 1.50 -O39 C09 C12 H33 120.048 1.50 -O39 C22 C25 C24 119.612 1.50 -O39 C22 C25 H34 120.048 1.50 -O39 C24 C25 H34 120.340 1.50 -O39 C28 C31 C27 118.494 1.50 -O39 C28 C31 H35 120.683 1.50 -O39 C27 C31 H35 120.818 1.50 -O39 C36 C35 C32 119.243 1.50 -O39 C36 C35 H36 120.391 1.50 -O39 C32 C35 H36 120.366 1.50 -O39 C13 C39 C40 120.245 1.50 -O39 C13 C39 H37 119.624 1.50 -O39 C40 C39 H37 120.128 1.50 -O39 C44 C43 C26 120.245 1.50 -O39 C44 C43 H38 120.128 1.50 -O39 C26 C43 H38 119.624 1.50 -O39 C45 C46 C22 120.320 1.50 -O39 C45 C46 H39 119.750 1.50 -O39 C22 C46 H39 119.930 1.50 -O39 C08 N10 C13 118.090 1.50 -O39 C29 N14 C28 117.421 1.50 -O39 C26 N23 C21 118.090 1.50 -O39 C37 N34 C32 117.997 1.50 -O39 C38 N47 C48 122.965 2.13 -O39 C38 N47 H40 118.591 3.00 -O39 C48 N47 H40 118.443 2.87 -O39 C58 N57 C56 117.148 1.50 -O39 C50 S51 C52 101.782 3.00 -O39 C03 IR07 N34 81.785 5.0 -O39 C03 IR07 N10 135.586 5.0 -O39 C03 IR07 N23 81.793 5.0 -O39 C03 IR07 N14 81.785 5.0 -O39 C03 IR07 C15 135.586 5.0 -O39 N34 IR07 N10 81.786 5.0 -O39 N34 IR07 N23 135.586 5.0 -O39 N34 IR07 N14 81.786 5.0 -O39 N34 IR07 C15 135.584 5.0 -O39 N10 IR07 N23 81.785 5.0 -O39 N10 IR07 N14 135.584 5.0 -O39 N10 IR07 C15 81.786 5.0 -O39 N23 IR07 N14 135.586 5.0 -O39 N23 IR07 C15 81.785 5.0 -O39 N14 IR07 C15 81.786 5.0 +O39 IR07 C03 C06 120.0315 5.0 +O39 IR07 C03 C01 120.0315 5.0 +O39 IR07 N10 C08 120.6750 5.0 +O39 IR07 N10 C13 120.6750 5.0 +O39 IR07 N23 C26 120.6750 5.0 +O39 IR07 N23 C21 120.6750 5.0 +O39 IR07 N34 C37 121.0015 5.0 +O39 IR07 N34 C32 121.0015 5.0 +O39 IR07 C15 C18 120.0315 5.0 +O39 IR07 C15 C17 120.0315 5.0 +O39 IR07 N14 C29 121.2895 5.0 +O39 IR07 N14 C28 121.2895 5.0 +O39 C09 C13 N10 122.089 1.50 +O39 C09 C13 C39 119.291 1.50 +O39 N10 C13 C39 118.620 1.50 +O39 C18 C15 C17 119.937 3.00 +O39 C19 C16 C20 119.862 1.50 +O39 C19 C16 H1 120.103 1.50 +O39 C20 C16 H1 120.035 3.00 +O39 C15 C17 C20 119.937 3.00 +O39 C15 C17 H2 120.128 3.00 +O39 C20 C17 H2 119.935 3.00 +O39 C21 C18 C15 118.728 3.00 +O39 C21 C18 C19 121.335 3.00 +O39 C15 C18 C19 119.937 3.00 +O39 C04 C01 C03 119.937 3.00 +O39 C04 C01 H3 119.935 3.00 +O39 C03 C01 H3 120.128 3.00 +O39 C05 C02 C06 120.350 1.50 +O39 C05 C02 H4 119.236 1.50 +O39 C06 C02 H4 120.414 3.00 +O39 C06 C03 C01 119.937 3.00 +O39 C05 C04 C01 119.968 3.00 +O39 C05 C04 H5 119.938 3.00 +O39 C01 C04 H5 120.102 3.00 +O39 C02 C05 C04 119.862 1.50 +O39 C02 C05 H6 120.103 1.50 +O39 C04 C05 H6 120.035 3.00 +O39 C02 C06 C08 121.335 3.00 +O39 C02 C06 C03 119.937 3.00 +O39 C08 C06 C03 118.728 3.00 +O39 C12 C09 C42 122.216 1.50 +O39 C12 C09 C13 118.733 1.50 +O39 C42 C09 C13 119.051 1.50 +O39 C12 C11 C08 119.316 1.50 +O39 C12 C11 H7 120.770 1.50 +O39 C08 C11 H7 119.914 1.50 +O39 C18 C19 C16 120.350 1.50 +O39 C18 C19 H8 120.414 3.00 +O39 C16 C19 H8 119.236 1.50 +O39 C17 C20 C16 119.968 3.00 +O39 C17 C20 H9 120.102 3.00 +O39 C16 C20 H9 119.938 3.00 +O39 N23 C21 C24 121.270 2.04 +O39 N23 C21 C18 116.696 2.50 +O39 C24 C21 C18 122.034 3.00 +O39 C46 C22 C26 119.051 1.50 +O39 C46 C22 C25 122.216 1.50 +O39 C26 C22 C25 118.733 1.50 +O39 C25 C24 C21 119.316 1.50 +O39 C25 C24 H10 120.770 1.50 +O39 C21 C24 H10 119.914 1.50 +O39 C43 C26 C22 119.291 1.50 +O39 C43 C26 N23 118.620 1.50 +O39 C22 C26 N23 122.089 1.50 +O39 C30 C27 C31 119.277 1.50 +O39 C30 C27 H11 120.268 1.50 +O39 C31 C27 H11 120.455 1.50 +O39 N14 C28 C31 123.665 1.50 +O39 N14 C28 H12 117.868 1.86 +O39 C31 C28 H12 118.470 1.50 +O39 C32 C29 N14 116.581 1.50 +O39 C32 C29 C30 121.334 1.50 +O39 N14 C29 C30 122.085 1.50 +O39 C29 C30 C27 119.060 1.50 +O39 C29 C30 H13 120.367 1.50 +O39 C27 C30 H13 120.573 1.50 +O39 N34 C32 C35 121.995 1.50 +O39 N34 C32 C29 116.626 1.50 +O39 C35 C32 C29 121.379 1.50 +O39 C38 C33 C37 120.828 1.50 +O39 C38 C33 C36 122.157 1.50 +O39 C37 C33 C36 117.015 1.50 +O39 C33 C36 C35 120.688 1.50 +O39 C33 C36 H14 119.815 1.50 +O39 C35 C36 H14 119.496 1.50 +O39 C33 C37 N34 123.061 1.50 +O39 C33 C37 H15 118.500 1.50 +O39 N34 C37 H15 118.439 1.50 +O39 N47 C38 C33 113.441 1.50 +O39 N47 C38 H16 108.941 1.50 +O39 N47 C38 H17 108.941 1.50 +O39 C33 C38 H16 108.985 1.50 +O39 C33 C38 H17 108.985 1.50 +O39 H16 C38 H17 107.905 1.50 +O39 C41 C40 C39 120.745 1.50 +O39 C41 C40 H18 119.708 1.50 +O39 C39 C40 H18 119.546 1.50 +O39 C42 C41 C40 120.348 1.50 +O39 C42 C41 H19 119.842 1.50 +O39 C40 C41 H19 119.812 1.50 +O39 C09 C42 C41 120.320 1.50 +O39 C09 C42 H20 119.930 1.50 +O39 C41 C42 H20 119.750 1.50 +O39 C45 C44 C43 120.745 1.50 +O39 C45 C44 H21 119.708 1.50 +O39 C43 C44 H21 119.546 1.50 +O39 C44 C45 C46 120.348 1.50 +O39 C44 C45 H22 119.812 1.50 +O39 C46 C45 H22 119.842 1.50 +O39 N47 C48 O53 122.644 1.50 +O39 N47 C48 C49 116.257 2.17 +O39 O53 C48 C49 121.099 1.50 +O39 C48 C49 C50 112.601 2.12 +O39 C48 C49 H23 109.085 1.50 +O39 C48 C49 H24 109.085 1.50 +O39 C50 C49 H23 109.166 1.50 +O39 C50 C49 H24 109.166 1.50 +O39 H23 C49 H24 106.957 3.00 +O39 C49 C50 S51 113.373 3.00 +O39 C49 C50 H25 108.964 1.50 +O39 C49 C50 H26 108.964 1.50 +O39 S51 C50 H25 108.772 1.50 +O39 S51 C50 H26 108.772 1.50 +O39 H25 C50 H26 107.881 1.50 +O39 C54 C52 S51 113.672 3.00 +O39 C54 C52 H27 100.201 1.50 +O39 C54 C52 H28 100.201 1.50 +O39 S51 C52 H27 108.732 1.50 +O39 S51 C52 H28 108.732 1.50 +O39 H27 C52 H28 108.038 1.50 +O39 C55 C54 C56 117.478 1.50 +O39 C55 C54 C52 120.847 1.54 +O39 C56 C54 C52 121.674 1.50 +O39 C59 C55 C54 122.622 3.00 +O39 C59 C55 H29 118.920 1.50 +O39 C54 C55 H29 118.457 3.00 +O39 N57 C56 C54 121.059 3.00 +O39 N57 C56 H30 119.076 1.50 +O39 C54 C56 H30 119.864 1.92 +O39 C59 C58 N57 123.049 2.84 +O39 C59 C58 H31 118.690 1.50 +O39 N57 C58 H31 118.262 1.50 +O39 C58 C59 C55 118.643 1.50 +O39 C58 C59 H32 120.663 1.50 +O39 C55 C59 H32 120.694 1.50 +O39 C11 C08 C06 122.034 3.00 +O39 C11 C08 N10 121.270 2.04 +O39 C06 C08 N10 116.696 2.50 +O39 C11 C12 C09 119.942 1.50 +O39 C11 C12 H33 120.400 1.64 +O39 C09 C12 H33 119.658 1.50 +O39 C22 C25 C24 119.942 1.50 +O39 C22 C25 H34 119.658 1.50 +O39 C24 C25 H34 120.400 1.64 +O39 C28 C31 C27 118.494 1.50 +O39 C28 C31 H35 120.683 1.50 +O39 C27 C31 H35 120.818 1.50 +O39 C36 C35 C32 119.243 1.50 +O39 C36 C35 H36 120.391 1.50 +O39 C32 C35 H36 120.366 1.50 +O39 C13 C39 C40 120.245 1.50 +O39 C13 C39 H37 119.624 1.50 +O39 C40 C39 H37 120.128 1.50 +O39 C44 C43 C26 120.245 1.50 +O39 C44 C43 H38 120.128 1.50 +O39 C26 C43 H38 119.624 1.50 +O39 C45 C46 C22 120.320 1.50 +O39 C45 C46 H39 119.750 1.50 +O39 C22 C46 H39 119.930 1.50 +O39 C08 N10 C13 118.650 1.50 +O39 C29 N14 C28 117.421 1.50 +O39 C26 N23 C21 118.650 1.50 +O39 C37 N34 C32 117.997 1.50 +O39 C38 N47 C48 122.965 2.13 +O39 C38 N47 H40 118.591 3.00 +O39 C48 N47 H40 118.443 2.87 +O39 C58 N57 C56 117.148 1.50 +O39 C50 S51 C52 101.782 3.00 +O39 C03 IR07 N34 90.13 5.32 +O39 C03 IR07 N10 90.13 5.32 +O39 C03 IR07 N23 90.13 5.32 +O39 C03 IR07 N14 90.13 5.32 +O39 C03 IR07 C15 180.0 7.9 +O39 N34 IR07 N10 90.06 6.08 +O39 N34 IR07 N23 180.0 6.97 +O39 N34 IR07 N14 90.06 6.08 +O39 N34 IR07 C15 90.13 5.32 +O39 N10 IR07 N23 90.06 6.08 +O39 N10 IR07 N14 180.0 6.97 +O39 N10 IR07 C15 90.13 5.32 +O39 N23 IR07 N14 90.06 6.08 +O39 N23 IR07 C15 90.13 5.32 +O39 N14 IR07 C15 90.13 5.32 loop_ _chem_comp_tor.comp_id @@ -545,226 +556,208 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O39 const_19 C12 C09 C13 N10 0.000 0.0 1 -O39 const_22 C42 C09 C13 C39 0.000 0.0 1 -O39 const_163 C09 C13 C39 C40 0.000 0.0 1 -O39 const_166 N10 C13 C39 H37 0.000 0.0 1 -O39 const_161 C09 C13 N10 C08 0.000 0.0 1 -O39 sp2_sp2_155 C02 C06 C08 C11 180.000 5.0 2 -O39 sp2_sp2_158 C03 C06 C08 N10 180.000 5.0 2 -O39 const_37 C13 C09 C42 C41 0.000 0.0 1 -O39 const_40 C12 C09 C42 H20 0.000 0.0 1 -O39 const_23 C13 C09 C12 C11 0.000 0.0 1 -O39 const_26 C42 C09 C12 H33 0.000 0.0 1 -O39 const_31 N10 C08 C11 C12 0.000 0.0 1 -O39 const_34 C06 C08 C11 H7 0.000 0.0 1 -O39 const_27 C08 C11 C12 C09 0.000 0.0 1 -O39 const_30 H7 C11 C12 H33 0.000 0.0 1 -O39 const_171 N23 C21 C24 C25 0.000 0.0 1 -O39 const_174 C18 C21 C24 H10 0.000 0.0 1 -O39 const_71 C24 C21 N23 C26 0.000 0.0 1 -O39 const_75 C46 C22 C26 C43 0.000 0.0 1 -O39 const_78 C25 C22 C26 N23 0.000 0.0 1 -O39 const_79 C26 C22 C25 C24 0.000 0.0 1 -O39 const_82 C46 C22 C25 H34 0.000 0.0 1 -O39 const_87 C26 C22 C46 C45 0.000 0.0 1 -O39 const_90 C25 C22 C46 H39 0.000 0.0 1 -O39 const_83 C21 C24 C25 C22 0.000 0.0 1 -O39 const_86 H10 C24 C25 H34 0.000 0.0 1 -O39 const_103 C22 C26 C43 C44 0.000 0.0 1 -O39 const_106 N23 C26 C43 H38 0.000 0.0 1 -O39 const_73 C22 C26 N23 C21 0.000 0.0 1 -O39 const_107 C31 C27 C30 C29 0.000 0.0 1 -O39 const_110 H11 C27 C30 H13 0.000 0.0 1 -O39 const_193 C30 C27 C31 C28 0.000 0.0 1 -O39 const_196 H11 C27 C31 H35 0.000 0.0 1 -O39 const_191 C18 C15 C17 C20 0.000 0.0 1 -O39 const_53 C17 C15 C18 C19 0.000 0.0 1 -O39 const_119 N14 C28 C31 C27 0.000 0.0 1 -O39 const_122 H12 C28 C31 H35 0.000 0.0 1 -O39 const_117 C31 C28 N14 C29 0.000 0.0 1 -O39 const_111 N14 C29 C30 C27 0.000 0.0 1 -O39 const_114 C32 C29 C30 H13 0.000 0.0 1 -O39 sp2_sp2_187 C30 C29 C32 C35 180.000 5.0 2 -O39 sp2_sp2_190 N14 C29 C32 N34 180.000 5.0 2 -O39 const_115 C30 C29 N14 C28 0.000 0.0 1 -O39 const_183 N34 C32 C35 C36 0.000 0.0 1 -O39 const_186 C29 C32 C35 H36 0.000 0.0 1 -O39 const_123 C35 C32 N34 C37 0.000 0.0 1 -O39 const_131 C37 C33 C36 C35 0.000 0.0 1 -O39 const_134 C38 C33 C36 H14 0.000 0.0 1 -O39 const_127 C36 C33 C37 N34 0.000 0.0 1 -O39 const_130 C38 C33 C37 H15 0.000 0.0 1 -O39 sp2_sp3_8 C37 C33 C38 N47 -90.000 20.0 6 -O39 const_135 C32 C35 C36 C33 0.000 0.0 1 -O39 const_138 H36 C35 C36 H14 0.000 0.0 1 -O39 const_125 C33 C37 N34 C32 0.000 0.0 1 -O39 sp2_sp3_2 C48 N47 C38 C33 120.000 20.0 6 -O39 const_45 C39 C40 C41 C42 0.000 0.0 1 -O39 const_48 H18 C40 C41 H19 0.000 0.0 1 -O39 const_49 C13 C39 C40 C41 0.000 0.0 1 -O39 const_52 H37 C39 C40 H18 0.000 0.0 1 -O39 const_41 C40 C41 C42 C09 0.000 0.0 1 -O39 const_44 H19 C41 C42 H20 0.000 0.0 1 -O39 const_59 C20 C16 C19 C18 0.000 0.0 1 -O39 const_62 H1 C16 C19 H8 0.000 0.0 1 -O39 const_63 C19 C16 C20 C17 0.000 0.0 1 -O39 const_66 H1 C16 C20 H9 0.000 0.0 1 -O39 const_95 C43 C44 C45 C46 0.000 0.0 1 -O39 const_98 H21 C44 C45 H22 0.000 0.0 1 -O39 const_99 C26 C43 C44 C45 0.000 0.0 1 -O39 const_102 H38 C43 C44 H21 0.000 0.0 1 -O39 const_91 C44 C45 C46 C22 0.000 0.0 1 -O39 const_94 H22 C45 C46 H39 0.000 0.0 1 -O39 sp2_sp3_14 N47 C48 C49 C50 120.000 20.0 6 -O39 sp2_sp2_167 C49 C48 N47 C38 180.000 5.0 2 -O39 sp2_sp2_170 O53 C48 N47 H40 180.000 5.0 2 -O39 sp3_sp3_1 C48 C49 C50 S51 180.000 10.0 3 -O39 sp3_sp3_10 C49 C50 S51 C52 180.000 10.0 3 -O39 sp2_sp3_20 C55 C54 C52 S51 -90.000 20.0 6 -O39 sp3_sp3_13 C54 C52 S51 C50 180.000 10.0 3 -O39 const_139 C56 C54 C55 C59 0.000 0.0 1 -O39 const_142 C52 C54 C55 H29 0.000 0.0 1 -O39 const_179 C55 C54 C56 N57 0.000 0.0 1 -O39 const_182 C52 C54 C56 H30 0.000 0.0 1 -O39 const_143 C54 C55 C59 C58 0.000 0.0 1 -O39 const_146 H29 C55 C59 H32 0.000 0.0 1 -O39 const_153 C54 C56 N57 C58 0.000 0.0 1 -O39 const_67 C15 C17 C20 C16 0.000 0.0 1 -O39 const_70 H2 C17 C20 H9 0.000 0.0 1 -O39 const_147 N57 C58 C59 C55 0.000 0.0 1 -O39 const_150 H31 C58 C59 H32 0.000 0.0 1 -O39 const_151 C59 C58 N57 C56 0.000 0.0 1 -O39 const_35 C11 C08 N10 C13 0.000 0.0 1 -O39 const_55 C15 C18 C19 C16 0.000 0.0 1 -O39 const_58 C21 C18 C19 H8 0.000 0.0 1 -O39 sp2_sp2_175 C19 C18 C21 C24 180.000 5.0 2 -O39 sp2_sp2_178 C15 C18 C21 N23 180.000 5.0 2 -O39 const_159 C04 C01 C03 C06 0.000 0.0 1 -O39 const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 -O39 const_sp2_sp2_4 H3 C01 C04 H5 0.000 0.0 1 -O39 const_13 C05 C02 C06 C03 0.000 0.0 1 -O39 const_16 H4 C02 C06 C08 0.000 0.0 1 -O39 const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 -O39 const_12 H4 C02 C05 H6 0.000 0.0 1 -O39 const_17 C01 C03 C06 C02 0.000 0.0 1 -O39 const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 -O39 const_sp2_sp2_8 H5 C04 C05 H6 0.000 0.0 1 +O39 const_0 C12 C09 C13 N10 0.000 0.0 1 +O39 const_1 C09 C13 C39 C40 0.000 0.0 1 +O39 const_2 C09 C13 N10 C08 0.000 0.0 1 +O39 sp2_sp2_1 C02 C06 C08 C11 180.000 5.0 2 +O39 const_3 C12 C09 C42 C41 180.000 0.0 1 +O39 const_4 C42 C09 C12 C11 180.000 0.0 1 +O39 const_5 C06 C08 C11 C12 180.000 0.0 1 +O39 const_6 C08 C11 C12 C09 0.000 0.0 1 +O39 const_7 N23 C21 C24 C25 0.000 0.0 1 +O39 const_8 C24 C21 N23 C26 0.000 0.0 1 +O39 const_9 C46 C22 C26 C43 0.000 0.0 1 +O39 const_10 C46 C22 C25 C24 180.000 0.0 1 +O39 const_11 C26 C22 C46 C45 0.000 0.0 1 +O39 const_12 C21 C24 C25 C22 0.000 0.0 1 +O39 const_13 C22 C26 C43 C44 0.000 0.0 1 +O39 const_14 C43 C26 N23 C21 180.000 0.0 1 +O39 const_15 C31 C27 C30 C29 0.000 0.0 1 +O39 const_16 C30 C27 C31 C28 0.000 0.0 1 +O39 const_17 C18 C15 C17 C20 0.000 0.0 1 +O39 const_18 C17 C15 C18 C21 180.000 0.0 1 +O39 const_19 N14 C28 C31 C27 0.000 0.0 1 +O39 const_20 C31 C28 N14 C29 0.000 0.0 1 +O39 const_21 C32 C29 C30 C27 180.000 0.0 1 +O39 sp2_sp2_2 N14 C29 C32 N34 180.000 5.0 2 +O39 const_22 C32 C29 N14 C28 180.000 0.0 1 +O39 const_23 N34 C32 C35 C36 0.000 0.0 1 +O39 const_24 C35 C32 N34 C37 0.000 0.0 1 +O39 const_25 C38 C33 C36 C35 180.000 0.0 1 +O39 const_26 C38 C33 C37 N34 180.000 0.0 1 +O39 sp2_sp3_1 C37 C33 C38 N47 -90.000 20.0 6 +O39 const_27 C32 C35 C36 C33 0.000 0.0 1 +O39 const_28 C33 C37 N34 C32 0.000 0.0 1 +O39 sp2_sp3_2 C48 N47 C38 C33 120.000 20.0 6 +O39 const_29 C39 C40 C41 C42 0.000 0.0 1 +O39 const_30 C13 C39 C40 C41 0.000 0.0 1 +O39 const_31 C40 C41 C42 C09 0.000 0.0 1 +O39 const_32 C20 C16 C19 C18 0.000 0.0 1 +O39 const_33 C19 C16 C20 C17 0.000 0.0 1 +O39 const_34 C43 C44 C45 C46 0.000 0.0 1 +O39 const_35 C26 C43 C44 C45 0.000 0.0 1 +O39 const_36 C44 C45 C46 C22 0.000 0.0 1 +O39 sp2_sp3_3 N47 C48 C49 C50 120.000 20.0 6 +O39 sp2_sp2_3 O53 C48 N47 C38 0.000 5.0 2 +O39 sp3_sp3_1 C48 C49 C50 S51 180.000 10.0 3 +O39 sp3_sp3_2 C49 C50 S51 C52 180.000 10.0 3 +O39 sp2_sp3_4 C55 C54 C52 S51 -90.000 20.0 6 +O39 sp3_sp3_3 C54 C52 S51 C50 180.000 10.0 3 +O39 const_37 C52 C54 C55 C59 180.000 0.0 1 +O39 const_38 C52 C54 C56 N57 180.000 0.0 1 +O39 const_39 C54 C55 C59 C58 0.000 0.0 1 +O39 const_40 C54 C56 N57 C58 0.000 0.0 1 +O39 const_41 C15 C17 C20 C16 0.000 0.0 1 +O39 const_42 N57 C58 C59 C55 0.000 0.0 1 +O39 const_43 C59 C58 N57 C56 0.000 0.0 1 +O39 const_44 C11 C08 N10 C13 0.000 0.0 1 +O39 const_45 C21 C18 C19 C16 180.000 0.0 1 +O39 sp2_sp2_4 C15 C18 C21 N23 180.000 5.0 2 +O39 const_46 C04 C01 C03 C06 0.000 0.0 1 +O39 const_47 C03 C01 C04 C05 0.000 0.0 1 +O39 const_48 C05 C02 C06 C08 180.000 0.0 1 +O39 const_49 C06 C02 C05 C04 0.000 0.0 1 +O39 const_50 C01 C03 C06 C02 0.000 0.0 1 +O39 const_51 C01 C04 C05 C02 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O39 plan-1 C06 0.020 -O39 plan-1 C08 0.020 -O39 plan-1 C09 0.020 -O39 plan-1 C11 0.020 -O39 plan-1 C12 0.020 -O39 plan-1 C13 0.020 -O39 plan-1 C39 0.020 -O39 plan-1 C42 0.020 -O39 plan-1 H33 0.020 -O39 plan-1 H7 0.020 -O39 plan-1 N10 0.020 -O39 plan-2 C09 0.020 -O39 plan-2 C12 0.020 -O39 plan-2 C13 0.020 -O39 plan-2 C39 0.020 -O39 plan-2 C40 0.020 -O39 plan-2 C41 0.020 -O39 plan-2 C42 0.020 -O39 plan-2 H18 0.020 -O39 plan-2 H19 0.020 -O39 plan-2 H20 0.020 -O39 plan-2 H37 0.020 -O39 plan-2 N10 0.020 -O39 plan-3 C01 0.020 -O39 plan-3 C02 0.020 -O39 plan-3 C03 0.020 -O39 plan-3 C04 0.020 -O39 plan-3 C05 0.020 -O39 plan-3 C06 0.020 -O39 plan-3 C08 0.020 -O39 plan-3 H3 0.020 -O39 plan-3 H4 0.020 -O39 plan-3 H5 0.020 -O39 plan-3 H6 0.020 -O39 plan-4 C15 0.020 -O39 plan-4 C16 0.020 -O39 plan-4 C17 0.020 -O39 plan-4 C18 0.020 -O39 plan-4 C19 0.020 -O39 plan-4 C20 0.020 -O39 plan-4 C21 0.020 -O39 plan-4 H1 0.020 -O39 plan-4 H2 0.020 -O39 plan-4 H8 0.020 -O39 plan-4 H9 0.020 -O39 plan-5 C18 0.020 -O39 plan-5 C21 0.020 -O39 plan-5 C22 0.020 -O39 plan-5 C24 0.020 -O39 plan-5 C25 0.020 -O39 plan-5 C26 0.020 -O39 plan-5 C43 0.020 -O39 plan-5 C46 0.020 -O39 plan-5 H10 0.020 -O39 plan-5 H34 0.020 -O39 plan-5 N23 0.020 -O39 plan-6 C22 0.020 -O39 plan-6 C25 0.020 -O39 plan-6 C26 0.020 -O39 plan-6 C43 0.020 -O39 plan-6 C44 0.020 -O39 plan-6 C45 0.020 -O39 plan-6 C46 0.020 -O39 plan-6 H21 0.020 -O39 plan-6 H22 0.020 -O39 plan-6 H38 0.020 -O39 plan-6 H39 0.020 -O39 plan-6 N23 0.020 -O39 plan-7 C27 0.020 -O39 plan-7 C28 0.020 -O39 plan-7 C29 0.020 -O39 plan-7 C30 0.020 -O39 plan-7 C31 0.020 -O39 plan-7 C32 0.020 -O39 plan-7 H11 0.020 -O39 plan-7 H12 0.020 -O39 plan-7 H13 0.020 -O39 plan-7 H35 0.020 -O39 plan-7 N14 0.020 -O39 plan-8 C29 0.020 -O39 plan-8 C32 0.020 -O39 plan-8 C33 0.020 -O39 plan-8 C35 0.020 -O39 plan-8 C36 0.020 -O39 plan-8 C37 0.020 -O39 plan-8 C38 0.020 -O39 plan-8 H14 0.020 -O39 plan-8 H15 0.020 -O39 plan-8 H36 0.020 -O39 plan-8 N34 0.020 -O39 plan-9 C52 0.020 -O39 plan-9 C54 0.020 -O39 plan-9 C55 0.020 -O39 plan-9 C56 0.020 -O39 plan-9 C58 0.020 -O39 plan-9 C59 0.020 -O39 plan-9 H29 0.020 -O39 plan-9 H30 0.020 -O39 plan-9 H31 0.020 -O39 plan-9 H32 0.020 -O39 plan-9 N57 0.020 -O39 plan-10 C48 0.020 -O39 plan-10 C49 0.020 -O39 plan-10 N47 0.020 -O39 plan-10 O53 0.020 -O39 plan-11 C38 0.020 -O39 plan-11 C48 0.020 -O39 plan-11 H40 0.020 -O39 plan-11 N47 0.020 +O39 plan-12 IR07 0.060 +O39 plan-12 C03 0.060 +O39 plan-12 C06 0.060 +O39 plan-12 C01 0.060 +O39 plan-13 IR07 0.060 +O39 plan-13 N10 0.060 +O39 plan-13 C08 0.060 +O39 plan-13 C13 0.060 +O39 plan-14 IR07 0.060 +O39 plan-14 N23 0.060 +O39 plan-14 C26 0.060 +O39 plan-14 C21 0.060 +O39 plan-15 IR07 0.060 +O39 plan-15 N34 0.060 +O39 plan-15 C37 0.060 +O39 plan-15 C32 0.060 +O39 plan-16 IR07 0.060 +O39 plan-16 C15 0.060 +O39 plan-16 C18 0.060 +O39 plan-16 C17 0.060 +O39 plan-17 IR07 0.060 +O39 plan-17 N14 0.060 +O39 plan-17 C29 0.060 +O39 plan-17 C28 0.060 +O39 plan-1 C06 0.020 +O39 plan-1 C08 0.020 +O39 plan-1 C09 0.020 +O39 plan-1 C11 0.020 +O39 plan-1 C12 0.020 +O39 plan-1 C13 0.020 +O39 plan-1 C39 0.020 +O39 plan-1 C42 0.020 +O39 plan-1 H33 0.020 +O39 plan-1 H7 0.020 +O39 plan-1 N10 0.020 +O39 plan-2 C09 0.020 +O39 plan-2 C12 0.020 +O39 plan-2 C13 0.020 +O39 plan-2 C39 0.020 +O39 plan-2 C40 0.020 +O39 plan-2 C41 0.020 +O39 plan-2 C42 0.020 +O39 plan-2 H18 0.020 +O39 plan-2 H19 0.020 +O39 plan-2 H20 0.020 +O39 plan-2 H37 0.020 +O39 plan-2 N10 0.020 +O39 plan-3 C01 0.020 +O39 plan-3 C02 0.020 +O39 plan-3 C03 0.020 +O39 plan-3 C04 0.020 +O39 plan-3 C05 0.020 +O39 plan-3 C06 0.020 +O39 plan-3 C08 0.020 +O39 plan-3 H3 0.020 +O39 plan-3 H4 0.020 +O39 plan-3 H5 0.020 +O39 plan-3 H6 0.020 +O39 plan-4 C15 0.020 +O39 plan-4 C16 0.020 +O39 plan-4 C17 0.020 +O39 plan-4 C18 0.020 +O39 plan-4 C19 0.020 +O39 plan-4 C20 0.020 +O39 plan-4 C21 0.020 +O39 plan-4 H1 0.020 +O39 plan-4 H2 0.020 +O39 plan-4 H8 0.020 +O39 plan-4 H9 0.020 +O39 plan-5 C18 0.020 +O39 plan-5 C21 0.020 +O39 plan-5 C22 0.020 +O39 plan-5 C24 0.020 +O39 plan-5 C25 0.020 +O39 plan-5 C26 0.020 +O39 plan-5 C43 0.020 +O39 plan-5 C46 0.020 +O39 plan-5 H10 0.020 +O39 plan-5 H34 0.020 +O39 plan-5 N23 0.020 +O39 plan-6 C22 0.020 +O39 plan-6 C25 0.020 +O39 plan-6 C26 0.020 +O39 plan-6 C43 0.020 +O39 plan-6 C44 0.020 +O39 plan-6 C45 0.020 +O39 plan-6 C46 0.020 +O39 plan-6 H21 0.020 +O39 plan-6 H22 0.020 +O39 plan-6 H38 0.020 +O39 plan-6 H39 0.020 +O39 plan-6 N23 0.020 +O39 plan-7 C27 0.020 +O39 plan-7 C28 0.020 +O39 plan-7 C29 0.020 +O39 plan-7 C30 0.020 +O39 plan-7 C31 0.020 +O39 plan-7 C32 0.020 +O39 plan-7 H11 0.020 +O39 plan-7 H12 0.020 +O39 plan-7 H13 0.020 +O39 plan-7 H35 0.020 +O39 plan-7 N14 0.020 +O39 plan-8 C29 0.020 +O39 plan-8 C32 0.020 +O39 plan-8 C33 0.020 +O39 plan-8 C35 0.020 +O39 plan-8 C36 0.020 +O39 plan-8 C37 0.020 +O39 plan-8 C38 0.020 +O39 plan-8 H14 0.020 +O39 plan-8 H15 0.020 +O39 plan-8 H36 0.020 +O39 plan-8 N34 0.020 +O39 plan-9 C52 0.020 +O39 plan-9 C54 0.020 +O39 plan-9 C55 0.020 +O39 plan-9 C56 0.020 +O39 plan-9 C58 0.020 +O39 plan-9 C59 0.020 +O39 plan-9 H29 0.020 +O39 plan-9 H30 0.020 +O39 plan-9 H31 0.020 +O39 plan-9 H32 0.020 +O39 plan-9 N57 0.020 +O39 plan-10 C48 0.020 +O39 plan-10 C49 0.020 +O39 plan-10 N47 0.020 +O39 plan-10 O53 0.020 +O39 plan-11 C38 0.020 +O39 plan-11 C48 0.020 +O39 plan-11 H40 0.020 +O39 plan-11 N47 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -783,18 +776,18 @@ O39 ring-2 C40 YES O39 ring-2 C41 YES O39 ring-2 C42 YES O39 ring-2 C39 YES -O39 ring-3 C01 YES -O39 ring-3 C02 YES -O39 ring-3 C03 YES -O39 ring-3 C04 YES -O39 ring-3 C05 YES -O39 ring-3 C06 YES -O39 ring-4 C15 YES -O39 ring-4 C16 YES -O39 ring-4 C17 YES -O39 ring-4 C18 YES -O39 ring-4 C19 YES -O39 ring-4 C20 YES +O39 ring-3 C01 NO +O39 ring-3 C02 NO +O39 ring-3 C03 NO +O39 ring-3 C04 NO +O39 ring-3 C05 NO +O39 ring-3 C06 NO +O39 ring-4 C15 NO +O39 ring-4 C16 NO +O39 ring-4 C17 NO +O39 ring-4 C18 NO +O39 ring-4 C19 NO +O39 ring-4 C20 NO O39 ring-5 C21 YES O39 ring-5 C22 YES O39 ring-5 C24 YES @@ -831,14 +824,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -O39 acedrg 290 "dictionary generator" -O39 acedrg_database 12 "data source" -O39 rdkit 2019.09.1 "Chemoinformatics tool" -O39 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O39 servalcat 0.4.62 'optimization tool' +O39 acedrg 312 'dictionary generator' +O39 'acedrg_database' 12 'data source' +O39 rdkit 2019.09.1 'Chemoinformatics tool' +O39 servalcat 0.4.93 'optimization tool' +O39 metalCoord 0.1.68 'metal coordination analysis' diff --git a/o/O3L.cif b/o/O3L.cif index 9d42caf5b0..9018bb5ed2 100644 --- a/o/O3L.cif +++ b/o/O3L.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level O3L O3L . NON-POLYMER 86 50 . data_comp_O3L - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,93 +20,93 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O3L IR07 IR07 IR IR 2.00 -26.327 -14.442 -12.968 -O3L C19 C19 C CR16 0 -28.146 -10.945 -12.663 -O3L C20 C20 C CR16 0 -29.590 -12.062 -14.216 -O3L C21 C21 C CR6 0 -26.500 -12.257 -11.263 -O3L C22 C22 C CR16 0 -24.453 -12.563 -9.470 -O3L C24 C24 C CR16 0 -26.404 -11.402 -10.165 -O3L C01 C01 C CR16 0 -24.590 -12.196 -14.181 -O3L C02 C02 C CR16 0 -24.465 -13.898 -16.349 -O3L C03 C03 C CR6 -1 -25.577 -13.168 -14.351 -O3L C04 C04 C CR16 0 -23.552 -12.085 -15.073 -O3L C05 C05 C CR16 0 -23.492 -12.932 -16.156 -O3L C06 C06 C CR6 0 -25.528 -14.009 -15.452 -O3L C08 C08 C CR6 0 -26.593 -15.037 -15.627 -O3L C09 C09 C CR16 0 -28.570 -16.920 -15.814 -O3L C11 C11 C CR16 0 -27.180 -15.309 -16.862 -O3L C12 C12 C CR16 0 -28.168 -16.267 -16.950 -O3L C13 C13 C CR16 0 -27.960 -16.598 -14.625 -O3L C15 C15 C CR6 -1 -28.021 -13.333 -12.907 -O3L C16 C16 C CR16 0 -29.148 -10.905 -13.618 -O3L C17 C17 C CR16 0 -29.038 -13.266 -13.859 -O3L C18 C18 C CR6 0 -27.589 -12.167 -12.280 -O3L C25 C25 C CR16 0 -25.365 -11.558 -9.271 -O3L C26 C26 C CR16 0 -24.609 -13.379 -10.565 -O3L C27 C27 C CR16 0 -28.163 -18.305 -11.158 -O3L C28 C28 C CR16 0 -28.250 -15.951 -11.038 -O3L C29 C29 C CR6 0 -26.262 -16.936 -11.655 -O3L C30 C30 C CR16 0 -26.844 -18.200 -11.543 -O3L C31 C31 C CR16 0 -28.880 -17.166 -10.904 -O3L C32 C32 C CR6 0 -24.839 -16.751 -12.063 -O3L C33 C33 C CR6 0 -22.238 -16.309 -12.851 -O3L C35 C35 C CR16 0 -23.832 -17.605 -11.626 -O3L C36 C36 C CR16 0 -22.537 -17.379 -12.040 -O3L C37 C37 C CR16 0 -23.295 -15.499 -13.235 -O3L C38 C38 C CH2 0 -20.826 -16.029 -13.316 -O3L C40 C40 C C 0 -19.090 -15.436 -11.549 -O3L C42 C42 C CH2 0 -19.455 -16.502 -9.254 -O3L C45 C45 C CR6 0 -21.504 -19.992 -8.538 -O3L C47 C47 C CR16 0 -20.848 -21.139 -8.970 -O3L C49 C49 C CR16 0 -22.847 -22.194 -9.428 -O3L C50 C50 C CR16 0 -23.575 -21.111 -9.022 -O3L N10 N10 N NRD6 0 -27.000 -15.665 -14.503 -O3L N14 N14 N NRD6 0 -26.968 -15.812 -11.417 -O3L N23 N23 N NRD6 0 -25.608 -13.252 -11.453 -O3L N34 N34 N NRD6 0 -24.565 -15.698 -12.859 -O3L N39 N39 N NH1 0 -20.071 -15.153 -12.417 -O3L C41 C41 C CH2 0 -19.097 -16.713 -10.725 -O3L C44 C44 C CH2 0 -20.766 -18.767 -8.042 -O3L C51 C51 C CR16 0 -22.895 -20.006 -8.575 -O3L N48 N48 N NRD6 0 -21.507 -22.227 -9.410 -O3L O46 O46 O O 0 -18.208 -14.597 -11.320 -O3L S43 S43 S S2 0 -21.088 -17.127 -8.765 -O3L H1 H1 H H 0 -27.857 -10.142 -12.260 -O3L H2 H2 H H 0 -30.271 -12.023 -14.868 -O3L H3 H3 H H 0 -23.737 -12.692 -8.871 -O3L H4 H4 H H 0 -27.036 -10.713 -10.040 -O3L H5 H5 H H 0 -24.619 -11.611 -13.442 -O3L H6 H6 H H 0 -24.412 -14.469 -17.098 -O3L H7 H7 H H 0 -22.882 -11.433 -14.948 -O3L H8 H8 H H 0 -22.779 -12.857 -16.772 -O3L H9 H9 H H 0 -29.245 -17.577 -15.847 -O3L H10 H10 H H 0 -26.891 -14.853 -17.635 -O3L H11 H11 H H 0 -28.564 -16.466 -17.782 -O3L H12 H12 H H 0 -28.242 -17.043 -13.847 -O3L H13 H13 H H 0 -29.529 -10.075 -13.862 -O3L H14 H14 H H 0 -29.350 -14.049 -14.278 -O3L H15 H15 H H 0 -25.286 -10.982 -8.528 -O3L H16 H16 H H 0 -23.982 -14.070 -10.701 -O3L H17 H17 H H 0 -28.567 -19.153 -11.076 -O3L H18 H18 H H 0 -28.745 -15.169 -10.860 -O3L H19 H19 H H 0 -26.339 -18.977 -11.721 -O3L H20 H20 H H 0 -29.785 -17.212 -10.642 -O3L H21 H21 H H 0 -24.031 -18.340 -11.068 -O3L H22 H22 H H 0 -21.850 -17.957 -11.751 -O3L H23 H23 H H 0 -23.109 -14.762 -13.798 -O3L H24 H24 H H 0 -20.863 -15.608 -14.202 -O3L H25 H25 H H 0 -20.346 -16.879 -13.415 -O3L H26 H26 H H 0 -19.419 -15.540 -9.052 -O3L H27 H27 H H 0 -18.774 -16.944 -8.700 -O3L H28 H28 H H 0 -19.901 -21.162 -8.958 -O3L H29 H29 H H 0 -23.306 -22.957 -9.736 -O3L H30 H30 H H 0 -24.518 -21.123 -9.048 -O3L H31 H31 H H 0 -20.195 -14.293 -12.581 -O3L H32 H32 H H 0 -18.209 -17.127 -10.778 -O3L H33 H33 H H 0 -19.710 -17.364 -11.116 -O3L H34 H34 H H 0 -19.823 -19.017 -8.156 -O3L H35 H35 H H 0 -20.992 -18.771 -7.086 -O3L H36 H36 H H 0 -23.382 -19.249 -8.290 +O3L IR07 IR07 IR IR 2.00 -26.778 -13.969 -12.811 +O3L C19 C19 C CR16 0 -28.237 -10.049 -13.016 +O3L C20 C20 C CR16 0 -29.512 -11.191 -14.693 +O3L C21 C21 C CR6 0 -26.673 -11.375 -11.503 +O3L C22 C22 C CR16 0 -24.830 -11.831 -9.532 +O3L C24 C24 C CR16 0 -26.291 -10.334 -10.655 +O3L C01 C01 C CR16 0 -24.548 -12.331 -14.129 +O3L C02 C02 C CR16 0 -24.905 -13.621 -16.548 +O3L C03 C03 C CR6 -1 -25.576 -13.261 -14.272 +O3L C04 C04 C CR16 0 -23.710 -12.053 -15.180 +O3L C05 C05 C CR16 0 -23.887 -12.697 -16.385 +O3L C06 C06 C CR6 0 -25.757 -13.915 -15.481 +O3L C08 C08 C CR6 0 -26.881 -14.896 -15.562 +O3L C09 C09 C CR16 0 -28.959 -16.675 -15.465 +O3L C11 C11 C CR16 0 -27.313 -15.525 -16.731 +O3L C12 C12 C CR16 0 -28.365 -16.415 -16.673 +O3L C13 C13 C CR16 0 -28.481 -16.031 -14.348 +O3L C15 C15 C CR6 -1 -28.021 -12.432 -13.266 +O3L C16 C16 C CR16 0 -29.155 -10.028 -14.052 +O3L C17 C17 C CR16 0 -28.959 -12.385 -14.300 +O3L C18 C18 C CR6 0 -27.676 -11.261 -12.604 +O3L C25 C25 C CR16 0 -25.358 -10.573 -9.668 +O3L C26 C26 C CR16 0 -25.254 -12.815 -10.393 +O3L C27 C27 C CR16 0 -29.421 -16.690 -9.685 +O3L C28 C28 C CR16 0 -29.211 -14.757 -11.020 +O3L C29 C29 C CR6 0 -27.354 -16.089 -10.733 +O3L C30 C30 C CR16 0 -28.094 -16.966 -9.936 +O3L C31 C31 C CR16 0 -29.993 -15.573 -10.237 +O3L C32 C32 C CR6 0 -25.916 -16.297 -11.080 +O3L C33 C33 C CR6 0 -23.267 -16.482 -11.812 +O3L C35 C35 C CR16 0 -25.066 -17.153 -10.383 +O3L C36 C36 C CR16 0 -23.745 -17.244 -10.771 +O3L C37 C37 C CR16 0 -24.168 -15.638 -12.438 +O3L C38 C38 C CH2 0 -21.822 -16.559 -12.251 +O3L C40 C40 C C 0 -19.757 -16.455 -10.701 +O3L C42 C42 C CH2 0 -18.827 -18.631 -9.713 +O3L C45 C45 C CR6 0 -19.648 -21.873 -9.846 +O3L C47 C47 C CR16 0 -18.436 -22.552 -9.910 +O3L C49 C49 C CR16 0 -18.922 -23.365 -12.013 +O3L C50 C50 C CR16 0 -20.131 -22.728 -12.040 +O3L N10 N10 N NRD6 1 -27.465 -15.152 -14.373 +O3L N14 N14 N NRD6 1 -27.921 -15.006 -11.297 +O3L N23 N23 N NRD6 1 -26.158 -12.614 -11.367 +O3L N34 N34 N NRD6 1 -25.451 -15.523 -12.079 +O3L N39 N39 N NH1 0 -20.893 -16.006 -11.258 +O3L C41 C41 C CH2 0 -19.198 -17.845 -10.968 +O3L C44 C44 C CH2 0 -20.050 -21.036 -8.651 +O3L C51 C51 C CR16 0 -20.490 -21.977 -10.950 +O3L N48 N48 N NRD6 0 -18.075 -23.291 -10.976 +O3L O46 O46 O O 0 -19.109 -15.696 -9.963 +O3L S43 S43 S S2 0 -20.272 -19.235 -8.794 +O3L H1 H1 H H 0 -28.007 -9.241 -12.589 +O3L H2 H2 H H 0 -30.138 -11.165 -15.400 +O3L H3 H3 H H 0 -24.192 -12.019 -8.864 +O3L H4 H4 H H 0 -26.658 -9.474 -10.755 +O3L H5 H5 H H 0 -24.416 -11.884 -13.311 +O3L H6 H6 H H 0 -25.006 -14.054 -17.379 +O3L H7 H7 H H 0 -23.015 -11.422 -15.082 +O3L H8 H8 H H 0 -23.310 -12.504 -17.108 +O3L H9 H9 H H 0 -29.678 -17.282 -15.400 +O3L H10 H10 H H 0 -26.903 -15.337 -17.557 +O3L H11 H11 H H 0 -28.670 -16.843 -17.456 +O3L H12 H12 H H 0 -28.892 -16.211 -13.523 +O3L H13 H13 H H 0 -29.538 -9.207 -14.321 +O3L H14 H14 H H 0 -29.213 -13.169 -14.751 +O3L H15 H15 H H 0 -25.087 -9.878 -9.091 +O3L H16 H16 H H 0 -24.889 -13.675 -10.296 +O3L H17 H17 H H 0 -29.930 -17.267 -9.140 +O3L H18 H18 H H 0 -29.606 -13.992 -11.405 +O3L H19 H19 H H 0 -27.693 -17.730 -9.560 +O3L H20 H20 H H 0 -30.899 -15.365 -10.080 +O3L H21 H21 H H 0 -25.386 -17.680 -9.670 +O3L H22 H22 H H 0 -23.166 -17.834 -10.316 +O3L H23 H23 H H 0 -23.854 -15.108 -13.152 +O3L H24 H24 H H 0 -21.712 -16.063 -13.091 +O3L H25 H25 H H 0 -21.604 -17.494 -12.431 +O3L H26 H26 H H 0 -18.293 -18.057 -9.120 +O3L H27 H27 H H 0 -18.267 -19.395 -9.972 +O3L H28 H28 H H 0 -17.838 -22.500 -9.178 +O3L H29 H29 H H 0 -18.668 -23.883 -12.758 +O3L H30 H30 H H 0 -20.702 -22.802 -12.787 +O3L H31 H31 H H 0 -21.145 -15.204 -10.973 +O3L H32 H32 H H 0 -18.403 -17.762 -11.536 +O3L H33 H33 H H 0 -19.836 -18.373 -11.483 +O3L H34 H34 H H 0 -19.353 -21.245 -7.991 +O3L H35 H35 H H 0 -20.892 -21.464 -8.379 +O3L H36 H36 H H 0 -21.321 -21.530 -10.951 loop_ _chem_comp_acedrg.comp_id @@ -210,12 +209,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O3L N10 IR07 SING n 2.04 0.03 2.04 0.03 -O3L C03 IR07 SING n 2.01 0.02 2.01 0.02 -O3L C15 IR07 SING n 2.01 0.02 2.01 0.02 -O3L IR07 N34 SING n 2.15 0.03 2.15 0.03 -O3L IR07 N14 SING n 2.15 0.03 2.15 0.03 -O3L IR07 N23 SING n 2.04 0.03 2.04 0.03 +O3L N10 IR07 SINGLE n 2.04 0.03 2.04 0.03 +O3L C03 IR07 SINGLE n 2.01 0.02 2.01 0.02 +O3L C15 IR07 SINGLE n 2.01 0.02 2.01 0.02 +O3L IR07 N34 SINGLE n 2.15 0.03 2.15 0.03 +O3L IR07 N14 SINGLE n 2.15 0.03 2.15 0.03 +O3L IR07 N23 SINGLE n 2.04 0.03 2.04 0.03 O3L C11 C12 SINGLE y 1.380 0.0125 1.380 0.0125 O3L C08 C11 DOUBLE y 1.389 0.0116 1.389 0.0116 O3L C09 C12 DOUBLE y 1.373 0.0140 1.373 0.0140 @@ -314,164 +313,176 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O3L C16 C19 C18 120.102 1.61 -O3L C16 C19 H1 119.774 1.50 -O3L C18 C19 H1 120.124 1.50 -O3L C17 C20 C16 119.321 1.50 -O3L C17 C20 H2 120.606 1.50 -O3L C16 C20 H2 120.072 1.50 -O3L C18 C21 N23 116.843 1.81 -O3L C18 C21 C24 121.708 1.50 -O3L N23 C21 C24 121.448 1.50 -O3L C26 C22 C25 118.490 1.50 -O3L C26 C22 H3 120.683 1.50 -O3L C25 C22 H3 120.818 1.50 -O3L C21 C24 C25 119.290 1.50 -O3L C21 C24 H4 120.202 1.50 -O3L C25 C24 H4 120.508 1.50 -O3L C04 C01 C03 120.096 2.08 -O3L C04 C01 H5 119.262 1.50 -O3L C03 C01 H5 120.641 1.50 -O3L C05 C02 C06 120.102 1.61 -O3L C05 C02 H6 119.774 1.50 -O3L C06 C02 H6 120.124 1.50 -O3L C06 C03 C01 120.096 3.00 -O3L C05 C04 C01 119.321 1.50 -O3L C05 C04 H7 120.072 1.50 -O3L C01 C04 H7 120.606 1.50 -O3L C02 C05 C04 120.288 1.50 -O3L C02 C05 H8 119.795 1.50 -O3L C04 C05 H8 119.917 1.50 -O3L C02 C06 C08 120.052 1.50 -O3L C02 C06 C03 120.096 2.08 -O3L C08 C06 C03 119.852 1.87 -O3L C11 C08 C06 121.708 1.50 -O3L C11 C08 N10 121.448 1.50 -O3L C06 C08 N10 116.843 1.81 -O3L C12 C09 C13 118.490 1.50 -O3L C12 C09 H9 120.818 1.50 -O3L C13 C09 H9 120.683 1.50 -O3L C12 C11 C08 119.290 1.50 -O3L C12 C11 H10 120.508 1.50 -O3L C08 C11 H10 120.202 1.50 -O3L C11 C12 C09 119.268 1.50 -O3L C11 C12 H11 120.272 1.50 -O3L C09 C12 H11 120.459 1.50 -O3L C09 C13 N10 123.660 1.50 -O3L C09 C13 H12 118.470 1.50 -O3L N10 C13 H12 117.868 1.86 -O3L C17 C15 C18 120.096 3.00 -O3L C20 C16 C19 120.288 1.50 -O3L C20 C16 H13 119.917 1.50 -O3L C19 C16 H13 119.795 1.50 -O3L C20 C17 C15 120.096 2.08 -O3L C20 C17 H14 119.262 1.50 -O3L C15 C17 H14 120.641 1.50 -O3L C15 C18 C19 120.096 2.08 -O3L C15 C18 C21 119.852 1.87 -O3L C19 C18 C21 120.052 1.50 -O3L C24 C25 C22 119.268 1.50 -O3L C24 C25 H15 120.272 1.50 -O3L C22 C25 H15 120.459 1.50 -O3L N23 C26 C22 123.660 1.50 -O3L N23 C26 H16 117.868 1.86 -O3L C22 C26 H16 118.470 1.50 -O3L C31 C27 C30 119.277 1.50 -O3L C31 C27 H17 120.455 1.50 -O3L C30 C27 H17 120.268 1.50 -O3L N14 C28 C31 123.665 1.50 -O3L N14 C28 H18 117.868 1.86 -O3L C31 C28 H18 118.470 1.50 -O3L N14 C29 C32 116.581 1.50 -O3L N14 C29 C30 122.085 1.50 -O3L C32 C29 C30 121.334 1.50 -O3L C29 C30 C27 119.060 1.50 -O3L C29 C30 H19 120.367 1.50 -O3L C27 C30 H19 120.573 1.50 -O3L C28 C31 C27 118.494 1.50 -O3L C28 C31 H20 120.683 1.50 -O3L C27 C31 H20 120.818 1.50 -O3L N34 C32 C29 116.626 1.50 -O3L N34 C32 C35 121.995 1.50 -O3L C29 C32 C35 121.379 1.50 -O3L C37 C33 C38 120.828 1.50 -O3L C37 C33 C36 117.015 1.50 -O3L C38 C33 C36 122.157 1.50 -O3L C32 C35 C36 119.243 1.50 -O3L C32 C35 H21 120.366 1.50 -O3L C36 C35 H21 120.391 1.50 -O3L C33 C36 C35 120.688 1.50 -O3L C33 C36 H22 119.815 1.50 -O3L C35 C36 H22 119.496 1.50 -O3L N34 C37 C33 123.061 1.50 -O3L N34 C37 H23 118.439 1.50 -O3L C33 C37 H23 118.500 1.50 -O3L C33 C38 N39 113.441 1.50 -O3L C33 C38 H24 108.985 1.50 -O3L C33 C38 H25 108.985 1.50 -O3L N39 C38 H24 108.941 1.50 -O3L N39 C38 H25 108.941 1.50 -O3L H24 C38 H25 107.905 1.50 -O3L N39 C40 C41 116.257 2.17 -O3L N39 C40 O46 122.644 1.50 -O3L C41 C40 O46 121.099 1.50 -O3L C41 C42 S43 113.373 3.00 -O3L C41 C42 H26 108.964 1.50 -O3L C41 C42 H27 108.964 1.50 -O3L S43 C42 H26 108.772 1.50 -O3L S43 C42 H27 108.772 1.50 -O3L H26 C42 H27 107.881 1.50 -O3L C51 C45 C47 117.478 1.50 -O3L C51 C45 C44 120.847 1.54 -O3L C47 C45 C44 121.674 1.50 -O3L N48 C47 C45 121.059 3.00 -O3L N48 C47 H28 119.076 1.50 -O3L C45 C47 H28 119.864 1.92 -O3L C50 C49 N48 123.049 2.84 -O3L C50 C49 H29 118.690 1.50 -O3L N48 C49 H29 118.262 1.50 -O3L C49 C50 C51 118.643 1.50 -O3L C49 C50 H30 120.663 1.50 -O3L C51 C50 H30 120.694 1.50 -O3L C08 N10 C13 117.855 1.50 -O3L C28 N14 C29 117.421 1.50 -O3L C21 N23 C26 117.855 1.50 -O3L C37 N34 C32 117.997 1.50 -O3L C38 N39 C40 122.965 2.13 -O3L C38 N39 H31 118.591 3.00 -O3L C40 N39 H31 118.443 2.87 -O3L C40 C41 C42 112.601 2.12 -O3L C40 C41 H32 109.085 1.50 -O3L C40 C41 H33 109.085 1.50 -O3L C42 C41 H32 109.166 1.50 -O3L C42 C41 H33 109.166 1.50 -O3L H32 C41 H33 106.957 3.00 -O3L C45 C44 S43 113.672 3.00 -O3L C45 C44 H34 100.201 1.50 -O3L C45 C44 H35 100.201 1.50 -O3L S43 C44 H34 108.732 1.50 -O3L S43 C44 H35 108.732 1.50 -O3L H34 C44 H35 108.038 1.50 -O3L C50 C51 C45 122.622 3.00 -O3L C50 C51 H36 118.920 1.50 -O3L C45 C51 H36 118.457 3.00 -O3L C49 N48 C47 117.148 1.50 -O3L C42 S43 C44 101.782 3.00 -O3L N14 IR07 N34 90.0 5.0 -O3L N14 IR07 C15 90.0 5.0 -O3L N14 IR07 N10 90.0 5.0 -O3L N14 IR07 N23 90.0 5.0 -O3L N14 IR07 C03 180.0 5.0 -O3L N34 IR07 C15 180.0 5.0 -O3L N34 IR07 N10 90.0 5.0 -O3L N34 IR07 N23 90.0 5.0 -O3L N34 IR07 C03 90.0 5.0 -O3L C15 IR07 N10 90.0 5.0 -O3L C15 IR07 N23 90.0 5.0 -O3L C15 IR07 C03 90.0 5.0 -O3L N10 IR07 N23 180.0 5.0 -O3L N10 IR07 C03 90.0 5.0 -O3L N23 IR07 C03 90.0 5.0 +O3L IR07 N10 C08 121.0725 5.0 +O3L IR07 N10 C13 121.0725 5.0 +O3L IR07 C03 C06 119.9520 5.0 +O3L IR07 C03 C01 119.9520 5.0 +O3L IR07 C15 C17 119.9520 5.0 +O3L IR07 C15 C18 119.9520 5.0 +O3L IR07 N34 C37 121.0015 5.0 +O3L IR07 N34 C32 121.0015 5.0 +O3L IR07 N14 C28 121.2895 5.0 +O3L IR07 N14 C29 121.2895 5.0 +O3L IR07 N23 C21 121.0725 5.0 +O3L IR07 N23 C26 121.0725 5.0 +O3L C16 C19 C18 120.102 1.61 +O3L C16 C19 H1 119.774 1.50 +O3L C18 C19 H1 120.124 1.50 +O3L C17 C20 C16 119.321 1.50 +O3L C17 C20 H2 120.606 1.50 +O3L C16 C20 H2 120.072 1.50 +O3L C18 C21 N23 116.843 1.81 +O3L C18 C21 C24 121.708 1.50 +O3L N23 C21 C24 121.448 1.50 +O3L C26 C22 C25 118.490 1.50 +O3L C26 C22 H3 120.683 1.50 +O3L C25 C22 H3 120.818 1.50 +O3L C21 C24 C25 119.290 1.50 +O3L C21 C24 H4 120.202 1.50 +O3L C25 C24 H4 120.508 1.50 +O3L C04 C01 C03 120.096 2.08 +O3L C04 C01 H5 119.262 1.50 +O3L C03 C01 H5 120.641 1.50 +O3L C05 C02 C06 120.102 1.61 +O3L C05 C02 H6 119.774 1.50 +O3L C06 C02 H6 120.124 1.50 +O3L C06 C03 C01 120.096 3.00 +O3L C05 C04 C01 119.321 1.50 +O3L C05 C04 H7 120.072 1.50 +O3L C01 C04 H7 120.606 1.50 +O3L C02 C05 C04 120.288 1.50 +O3L C02 C05 H8 119.795 1.50 +O3L C04 C05 H8 119.917 1.50 +O3L C02 C06 C08 120.052 1.50 +O3L C02 C06 C03 120.096 2.08 +O3L C08 C06 C03 119.852 1.87 +O3L C11 C08 C06 121.708 1.50 +O3L C11 C08 N10 121.448 1.50 +O3L C06 C08 N10 116.843 1.81 +O3L C12 C09 C13 118.490 1.50 +O3L C12 C09 H9 120.818 1.50 +O3L C13 C09 H9 120.683 1.50 +O3L C12 C11 C08 119.290 1.50 +O3L C12 C11 H10 120.508 1.50 +O3L C08 C11 H10 120.202 1.50 +O3L C11 C12 C09 119.268 1.50 +O3L C11 C12 H11 120.272 1.50 +O3L C09 C12 H11 120.459 1.50 +O3L C09 C13 N10 123.660 1.50 +O3L C09 C13 H12 118.470 1.50 +O3L N10 C13 H12 117.868 1.86 +O3L C17 C15 C18 120.096 3.00 +O3L C20 C16 C19 120.288 1.50 +O3L C20 C16 H13 119.917 1.50 +O3L C19 C16 H13 119.795 1.50 +O3L C20 C17 C15 120.096 2.08 +O3L C20 C17 H14 119.262 1.50 +O3L C15 C17 H14 120.641 1.50 +O3L C15 C18 C19 120.096 2.08 +O3L C15 C18 C21 119.852 1.87 +O3L C19 C18 C21 120.052 1.50 +O3L C24 C25 C22 119.268 1.50 +O3L C24 C25 H15 120.272 1.50 +O3L C22 C25 H15 120.459 1.50 +O3L N23 C26 C22 123.660 1.50 +O3L N23 C26 H16 117.868 1.86 +O3L C22 C26 H16 118.470 1.50 +O3L C31 C27 C30 119.277 1.50 +O3L C31 C27 H17 120.455 1.50 +O3L C30 C27 H17 120.268 1.50 +O3L N14 C28 C31 123.665 1.50 +O3L N14 C28 H18 117.868 1.86 +O3L C31 C28 H18 118.470 1.50 +O3L N14 C29 C32 116.581 1.50 +O3L N14 C29 C30 122.085 1.50 +O3L C32 C29 C30 121.334 1.50 +O3L C29 C30 C27 119.060 1.50 +O3L C29 C30 H19 120.367 1.50 +O3L C27 C30 H19 120.573 1.50 +O3L C28 C31 C27 118.494 1.50 +O3L C28 C31 H20 120.683 1.50 +O3L C27 C31 H20 120.818 1.50 +O3L N34 C32 C29 116.626 1.50 +O3L N34 C32 C35 121.995 1.50 +O3L C29 C32 C35 121.379 1.50 +O3L C37 C33 C38 120.828 1.50 +O3L C37 C33 C36 117.015 1.50 +O3L C38 C33 C36 122.157 1.50 +O3L C32 C35 C36 119.243 1.50 +O3L C32 C35 H21 120.366 1.50 +O3L C36 C35 H21 120.391 1.50 +O3L C33 C36 C35 120.688 1.50 +O3L C33 C36 H22 119.815 1.50 +O3L C35 C36 H22 119.496 1.50 +O3L N34 C37 C33 123.061 1.50 +O3L N34 C37 H23 118.439 1.50 +O3L C33 C37 H23 118.500 1.50 +O3L C33 C38 N39 113.441 1.50 +O3L C33 C38 H24 108.985 1.50 +O3L C33 C38 H25 108.985 1.50 +O3L N39 C38 H24 108.941 1.50 +O3L N39 C38 H25 108.941 1.50 +O3L H24 C38 H25 107.905 1.50 +O3L N39 C40 C41 116.257 2.17 +O3L N39 C40 O46 122.644 1.50 +O3L C41 C40 O46 121.099 1.50 +O3L C41 C42 S43 113.373 3.00 +O3L C41 C42 H26 108.964 1.50 +O3L C41 C42 H27 108.964 1.50 +O3L S43 C42 H26 108.772 1.50 +O3L S43 C42 H27 108.772 1.50 +O3L H26 C42 H27 107.881 1.50 +O3L C51 C45 C47 117.478 1.50 +O3L C51 C45 C44 120.847 1.54 +O3L C47 C45 C44 121.674 1.50 +O3L N48 C47 C45 121.059 3.00 +O3L N48 C47 H28 119.076 1.50 +O3L C45 C47 H28 119.864 1.92 +O3L C50 C49 N48 123.049 2.84 +O3L C50 C49 H29 118.690 1.50 +O3L N48 C49 H29 118.262 1.50 +O3L C49 C50 C51 118.643 1.50 +O3L C49 C50 H30 120.663 1.50 +O3L C51 C50 H30 120.694 1.50 +O3L C08 N10 C13 117.855 1.50 +O3L C28 N14 C29 117.421 1.50 +O3L C21 N23 C26 117.855 1.50 +O3L C37 N34 C32 117.997 1.50 +O3L C38 N39 C40 122.965 2.13 +O3L C38 N39 H31 118.591 3.00 +O3L C40 N39 H31 118.443 2.87 +O3L C40 C41 C42 112.601 2.12 +O3L C40 C41 H32 109.085 1.50 +O3L C40 C41 H33 109.085 1.50 +O3L C42 C41 H32 109.166 1.50 +O3L C42 C41 H33 109.166 1.50 +O3L H32 C41 H33 106.957 3.00 +O3L C45 C44 S43 113.672 3.00 +O3L C45 C44 H34 100.201 1.50 +O3L C45 C44 H35 100.201 1.50 +O3L S43 C44 H34 108.732 1.50 +O3L S43 C44 H35 108.732 1.50 +O3L H34 C44 H35 108.038 1.50 +O3L C50 C51 C45 122.622 3.00 +O3L C50 C51 H36 118.920 1.50 +O3L C45 C51 H36 118.457 3.00 +O3L C49 N48 C47 117.148 1.50 +O3L C42 S43 C44 101.782 3.00 +O3L N14 IR07 N34 77.38 5.81 +O3L N14 IR07 C15 97.34 4.18 +O3L N14 IR07 N10 92.71 4.98 +O3L N14 IR07 N23 92.71 4.98 +O3L N14 IR07 C03 172.9 3.32 +O3L N34 IR07 C15 172.9 3.32 +O3L N34 IR07 N10 92.71 4.98 +O3L N34 IR07 N23 92.71 4.98 +O3L N34 IR07 C03 97.34 4.18 +O3L C15 IR07 N10 87.52 7.25 +O3L C15 IR07 N23 87.52 7.25 +O3L C15 IR07 C03 88.15 2.82 +O3L N10 IR07 N23 172.64 2.23 +O3L N10 IR07 C03 87.52 7.25 +O3L N23 IR07 C03 87.52 7.25 loop_ _chem_comp_tor.comp_id @@ -483,182 +494,174 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O3L const_37 C20 C16 C19 C18 0.000 0.0 1 -O3L const_40 H13 C16 C19 H1 0.000 0.0 1 -O3L const_125 C15 C18 C19 C16 0.000 0.0 1 -O3L const_128 C21 C18 C19 H1 0.000 0.0 1 -O3L sp2_sp2_117 C02 C06 C08 C11 180.000 5.0 2 -O3L sp2_sp2_120 C03 C06 C08 N10 180.000 5.0 2 -O3L const_19 N10 C08 C11 C12 0.000 0.0 1 -O3L const_22 C06 C08 C11 H10 0.000 0.0 1 -O3L const_121 C11 C08 N10 C13 0.000 0.0 1 -O3L const_27 C13 C09 C12 C11 0.000 0.0 1 -O3L const_30 H9 C09 C12 H11 0.000 0.0 1 -O3L const_31 C12 C09 C13 N10 0.000 0.0 1 -O3L const_34 H9 C09 C13 H12 0.000 0.0 1 -O3L const_23 C08 C11 C12 C09 0.000 0.0 1 -O3L const_26 H10 C11 C12 H11 0.000 0.0 1 -O3L const_35 C09 C13 N10 C08 0.000 0.0 1 -O3L const_49 C18 C15 C17 C20 0.000 0.0 1 -O3L const_51 C17 C15 C18 C19 0.000 0.0 1 -O3L const_41 C19 C16 C20 C17 0.000 0.0 1 -O3L const_44 H13 C16 C20 H2 0.000 0.0 1 -O3L const_45 C15 C17 C20 C16 0.000 0.0 1 -O3L const_48 H14 C17 C20 H2 0.000 0.0 1 -O3L const_55 C22 C26 N23 C21 0.000 0.0 1 -O3L const_149 C31 C27 C30 C29 0.000 0.0 1 -O3L const_152 H17 C27 C30 H19 0.000 0.0 1 -O3L const_69 C30 C27 C31 C28 0.000 0.0 1 -O3L const_72 H17 C27 C31 H20 0.000 0.0 1 -O3L const_73 N14 C28 C31 C27 0.000 0.0 1 -O3L const_76 H18 C28 C31 H20 0.000 0.0 1 -O3L const_77 C31 C28 N14 C29 0.000 0.0 1 -O3L const_81 N14 C29 C30 C27 0.000 0.0 1 -O3L const_84 C32 C29 C30 H19 0.000 0.0 1 -O3L sp2_sp2_141 C30 C29 C32 C35 180.000 5.0 2 -O3L sp2_sp2_144 N14 C29 C32 N34 180.000 5.0 2 -O3L const_79 C30 C29 N14 C28 0.000 0.0 1 -O3L const_145 N34 C32 C35 C36 0.000 0.0 1 -O3L const_148 C29 C32 C35 H21 0.000 0.0 1 -O3L const_85 C35 C32 N34 C37 0.000 0.0 1 -O3L const_93 C37 C33 C36 C35 0.000 0.0 1 -O3L const_96 C38 C33 C36 H22 0.000 0.0 1 -O3L const_89 C36 C33 C37 N34 0.000 0.0 1 -O3L const_92 C38 C33 C37 H23 0.000 0.0 1 -O3L sp2_sp3_2 C37 C33 C38 N39 -90.000 20.0 6 -O3L const_97 C32 C35 C36 C33 0.000 0.0 1 -O3L const_100 H21 C35 C36 H22 0.000 0.0 1 -O3L sp2_sp2_129 C19 C18 C21 C24 180.000 5.0 2 -O3L sp2_sp2_132 C15 C18 C21 N23 180.000 5.0 2 -O3L const_133 N23 C21 C24 C25 0.000 0.0 1 -O3L const_136 C18 C21 C24 H4 0.000 0.0 1 -O3L const_53 C24 C21 N23 C26 0.000 0.0 1 -O3L const_87 C33 C37 N34 C32 0.000 0.0 1 -O3L sp2_sp3_8 C40 N39 C38 C33 120.000 20.0 6 -O3L sp2_sp2_137 C41 C40 N39 C38 180.000 5.0 2 -O3L sp2_sp2_140 O46 C40 N39 H31 180.000 5.0 2 -O3L sp2_sp3_14 N39 C40 C41 C42 120.000 20.0 6 -O3L sp3_sp3_1 C40 C41 C42 S43 180.000 10.0 3 -O3L sp3_sp3_10 C41 C42 S43 C44 180.000 10.0 3 -O3L const_153 C51 C45 C47 N48 0.000 0.0 1 -O3L const_156 C44 C45 C47 H28 0.000 0.0 1 -O3L sp2_sp3_20 C51 C45 C44 S43 -90.000 20.0 6 -O3L const_101 C47 C45 C51 C50 0.000 0.0 1 -O3L const_104 C44 C45 C51 H36 0.000 0.0 1 -O3L const_115 C45 C47 N48 C49 0.000 0.0 1 -O3L const_109 N48 C49 C50 C51 0.000 0.0 1 -O3L const_112 H29 C49 C50 H30 0.000 0.0 1 -O3L const_113 C50 C49 N48 C47 0.000 0.0 1 -O3L const_105 C49 C50 C51 C45 0.000 0.0 1 -O3L const_108 H30 C50 C51 H36 0.000 0.0 1 -O3L const_61 C26 C22 C25 C24 0.000 0.0 1 -O3L const_64 H3 C22 C25 H15 0.000 0.0 1 -O3L const_57 C25 C22 C26 N23 0.000 0.0 1 -O3L const_60 H3 C22 C26 H16 0.000 0.0 1 -O3L sp3_sp3_13 C45 C44 S43 C42 180.000 10.0 3 -O3L const_65 C21 C24 C25 C22 0.000 0.0 1 -O3L const_68 H4 C24 C25 H15 0.000 0.0 1 -O3L const_123 C04 C01 C03 C06 0.000 0.0 1 -O3L const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 -O3L const_sp2_sp2_4 H5 C01 C04 H7 0.000 0.0 1 -O3L const_13 C05 C02 C06 C03 0.000 0.0 1 -O3L const_16 H6 C02 C06 C08 0.000 0.0 1 -O3L const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 -O3L const_12 H6 C02 C05 H8 0.000 0.0 1 -O3L const_17 C01 C03 C06 C02 0.000 0.0 1 -O3L const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 -O3L const_sp2_sp2_8 H7 C04 C05 H8 0.000 0.0 1 +O3L const_0 C20 C16 C19 C18 0.000 0.0 1 +O3L const_1 C15 C18 C19 C16 0.000 0.0 1 +O3L sp2_sp2_1 C02 C06 C08 C11 180.000 5.0 2 +O3L const_2 C06 C08 C11 C12 180.000 0.0 1 +O3L const_3 C11 C08 N10 C13 0.000 0.0 1 +O3L const_4 C13 C09 C12 C11 0.000 0.0 1 +O3L const_5 C12 C09 C13 N10 0.000 0.0 1 +O3L const_6 C08 C11 C12 C09 0.000 0.0 1 +O3L const_7 C09 C13 N10 C08 0.000 0.0 1 +O3L const_8 C18 C15 C17 C20 0.000 0.0 1 +O3L const_9 C17 C15 C18 C19 0.000 0.0 1 +O3L const_10 C19 C16 C20 C17 0.000 0.0 1 +O3L const_11 C15 C17 C20 C16 0.000 0.0 1 +O3L const_12 C22 C26 N23 C21 0.000 0.0 1 +O3L const_13 C31 C27 C30 C29 0.000 0.0 1 +O3L const_14 C30 C27 C31 C28 0.000 0.0 1 +O3L const_15 N14 C28 C31 C27 0.000 0.0 1 +O3L const_16 C31 C28 N14 C29 0.000 0.0 1 +O3L const_17 N14 C29 C30 C27 0.000 0.0 1 +O3L sp2_sp2_2 N14 C29 C32 N34 180.000 5.0 2 +O3L const_18 C32 C29 N14 C28 180.000 0.0 1 +O3L const_19 N34 C32 C35 C36 0.000 0.0 1 +O3L const_20 C29 C32 N34 C37 180.000 0.0 1 +O3L const_21 C38 C33 C36 C35 180.000 0.0 1 +O3L const_22 C38 C33 C37 N34 180.000 0.0 1 +O3L sp2_sp3_1 C37 C33 C38 N39 -90.000 20.0 6 +O3L const_23 C32 C35 C36 C33 0.000 0.0 1 +O3L sp2_sp2_3 C15 C18 C21 N23 180.000 5.0 2 +O3L const_24 C18 C21 C24 C25 180.000 0.0 1 +O3L const_25 C18 C21 N23 C26 180.000 0.0 1 +O3L const_26 C33 C37 N34 C32 0.000 0.0 1 +O3L sp2_sp3_2 C40 N39 C38 C33 120.000 20.0 6 +O3L sp2_sp2_4 C41 C40 N39 C38 180.000 5.0 2 +O3L sp2_sp3_3 N39 C40 C41 C42 120.000 20.0 6 +O3L sp3_sp3_1 C40 C41 C42 S43 180.000 10.0 3 +O3L sp3_sp3_2 C41 C42 S43 C44 180.000 10.0 3 +O3L const_27 C44 C45 C47 N48 180.000 0.0 1 +O3L sp2_sp3_4 C51 C45 C44 S43 -90.000 20.0 6 +O3L const_28 C44 C45 C51 C50 180.000 0.0 1 +O3L const_29 C45 C47 N48 C49 0.000 0.0 1 +O3L const_30 N48 C49 C50 C51 0.000 0.0 1 +O3L const_31 C50 C49 N48 C47 0.000 0.0 1 +O3L const_32 C49 C50 C51 C45 0.000 0.0 1 +O3L const_33 C26 C22 C25 C24 0.000 0.0 1 +O3L const_34 C25 C22 C26 N23 0.000 0.0 1 +O3L sp3_sp3_3 C45 C44 S43 C42 180.000 10.0 3 +O3L const_35 C21 C24 C25 C22 0.000 0.0 1 +O3L const_36 C04 C01 C03 C06 0.000 0.0 1 +O3L const_37 C03 C01 C04 C05 0.000 0.0 1 +O3L const_38 C05 C02 C06 C08 180.000 0.0 1 +O3L const_39 C06 C02 C05 C04 0.000 0.0 1 +O3L const_40 C01 C03 C06 C02 0.000 0.0 1 +O3L const_41 C01 C04 C05 C02 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -O3L plan-1 C15 0.020 -O3L plan-1 C16 0.020 -O3L plan-1 C17 0.020 -O3L plan-1 C18 0.020 -O3L plan-1 C19 0.020 -O3L plan-1 C20 0.020 -O3L plan-1 C21 0.020 -O3L plan-1 H1 0.020 -O3L plan-1 H13 0.020 -O3L plan-1 H14 0.020 -O3L plan-1 H2 0.020 -O3L plan-2 C01 0.020 -O3L plan-2 C02 0.020 -O3L plan-2 C03 0.020 -O3L plan-2 C04 0.020 -O3L plan-2 C05 0.020 -O3L plan-2 C06 0.020 -O3L plan-2 C08 0.020 -O3L plan-2 H5 0.020 -O3L plan-2 H6 0.020 -O3L plan-2 H7 0.020 -O3L plan-2 H8 0.020 -O3L plan-3 C06 0.020 -O3L plan-3 C08 0.020 -O3L plan-3 C09 0.020 -O3L plan-3 C11 0.020 -O3L plan-3 C12 0.020 -O3L plan-3 C13 0.020 -O3L plan-3 H10 0.020 -O3L plan-3 H11 0.020 -O3L plan-3 H12 0.020 -O3L plan-3 H9 0.020 -O3L plan-3 N10 0.020 -O3L plan-4 C18 0.020 -O3L plan-4 C21 0.020 -O3L plan-4 C22 0.020 -O3L plan-4 C24 0.020 -O3L plan-4 C25 0.020 -O3L plan-4 C26 0.020 -O3L plan-4 H15 0.020 -O3L plan-4 H16 0.020 -O3L plan-4 H3 0.020 -O3L plan-4 H4 0.020 -O3L plan-4 N23 0.020 -O3L plan-5 C27 0.020 -O3L plan-5 C28 0.020 -O3L plan-5 C29 0.020 -O3L plan-5 C30 0.020 -O3L plan-5 C31 0.020 -O3L plan-5 C32 0.020 -O3L plan-5 H17 0.020 -O3L plan-5 H18 0.020 -O3L plan-5 H19 0.020 -O3L plan-5 H20 0.020 -O3L plan-5 N14 0.020 -O3L plan-6 C29 0.020 -O3L plan-6 C32 0.020 -O3L plan-6 C33 0.020 -O3L plan-6 C35 0.020 -O3L plan-6 C36 0.020 -O3L plan-6 C37 0.020 -O3L plan-6 C38 0.020 -O3L plan-6 H21 0.020 -O3L plan-6 H22 0.020 -O3L plan-6 H23 0.020 -O3L plan-6 N34 0.020 -O3L plan-7 C44 0.020 -O3L plan-7 C45 0.020 -O3L plan-7 C47 0.020 -O3L plan-7 C49 0.020 -O3L plan-7 C50 0.020 -O3L plan-7 C51 0.020 -O3L plan-7 H28 0.020 -O3L plan-7 H29 0.020 -O3L plan-7 H30 0.020 -O3L plan-7 H36 0.020 -O3L plan-7 N48 0.020 -O3L plan-8 C40 0.020 -O3L plan-8 C41 0.020 -O3L plan-8 N39 0.020 -O3L plan-8 O46 0.020 -O3L plan-9 C38 0.020 -O3L plan-9 C40 0.020 -O3L plan-9 H31 0.020 -O3L plan-9 N39 0.020 +O3L plan-10 IR07 0.060 +O3L plan-10 N10 0.060 +O3L plan-10 C08 0.060 +O3L plan-10 C13 0.060 +O3L plan-11 IR07 0.060 +O3L plan-11 C03 0.060 +O3L plan-11 C06 0.060 +O3L plan-11 C01 0.060 +O3L plan-12 IR07 0.060 +O3L plan-12 C15 0.060 +O3L plan-12 C17 0.060 +O3L plan-12 C18 0.060 +O3L plan-13 IR07 0.060 +O3L plan-13 N34 0.060 +O3L plan-13 C37 0.060 +O3L plan-13 C32 0.060 +O3L plan-14 IR07 0.060 +O3L plan-14 N14 0.060 +O3L plan-14 C28 0.060 +O3L plan-14 C29 0.060 +O3L plan-15 IR07 0.060 +O3L plan-15 N23 0.060 +O3L plan-15 C21 0.060 +O3L plan-15 C26 0.060 +O3L plan-1 C15 0.020 +O3L plan-1 C16 0.020 +O3L plan-1 C17 0.020 +O3L plan-1 C18 0.020 +O3L plan-1 C19 0.020 +O3L plan-1 C20 0.020 +O3L plan-1 C21 0.020 +O3L plan-1 H1 0.020 +O3L plan-1 H13 0.020 +O3L plan-1 H14 0.020 +O3L plan-1 H2 0.020 +O3L plan-2 C01 0.020 +O3L plan-2 C02 0.020 +O3L plan-2 C03 0.020 +O3L plan-2 C04 0.020 +O3L plan-2 C05 0.020 +O3L plan-2 C06 0.020 +O3L plan-2 C08 0.020 +O3L plan-2 H5 0.020 +O3L plan-2 H6 0.020 +O3L plan-2 H7 0.020 +O3L plan-2 H8 0.020 +O3L plan-3 C06 0.020 +O3L plan-3 C08 0.020 +O3L plan-3 C09 0.020 +O3L plan-3 C11 0.020 +O3L plan-3 C12 0.020 +O3L plan-3 C13 0.020 +O3L plan-3 H10 0.020 +O3L plan-3 H11 0.020 +O3L plan-3 H12 0.020 +O3L plan-3 H9 0.020 +O3L plan-3 N10 0.020 +O3L plan-4 C18 0.020 +O3L plan-4 C21 0.020 +O3L plan-4 C22 0.020 +O3L plan-4 C24 0.020 +O3L plan-4 C25 0.020 +O3L plan-4 C26 0.020 +O3L plan-4 H15 0.020 +O3L plan-4 H16 0.020 +O3L plan-4 H3 0.020 +O3L plan-4 H4 0.020 +O3L plan-4 N23 0.020 +O3L plan-5 C27 0.020 +O3L plan-5 C28 0.020 +O3L plan-5 C29 0.020 +O3L plan-5 C30 0.020 +O3L plan-5 C31 0.020 +O3L plan-5 C32 0.020 +O3L plan-5 H17 0.020 +O3L plan-5 H18 0.020 +O3L plan-5 H19 0.020 +O3L plan-5 H20 0.020 +O3L plan-5 N14 0.020 +O3L plan-6 C29 0.020 +O3L plan-6 C32 0.020 +O3L plan-6 C33 0.020 +O3L plan-6 C35 0.020 +O3L plan-6 C36 0.020 +O3L plan-6 C37 0.020 +O3L plan-6 C38 0.020 +O3L plan-6 H21 0.020 +O3L plan-6 H22 0.020 +O3L plan-6 H23 0.020 +O3L plan-6 N34 0.020 +O3L plan-7 C44 0.020 +O3L plan-7 C45 0.020 +O3L plan-7 C47 0.020 +O3L plan-7 C49 0.020 +O3L plan-7 C50 0.020 +O3L plan-7 C51 0.020 +O3L plan-7 H28 0.020 +O3L plan-7 H29 0.020 +O3L plan-7 H30 0.020 +O3L plan-7 H36 0.020 +O3L plan-7 N48 0.020 +O3L plan-8 C40 0.020 +O3L plan-8 C41 0.020 +O3L plan-8 N39 0.020 +O3L plan-8 O46 0.020 +O3L plan-9 C38 0.020 +O3L plan-9 C40 0.020 +O3L plan-9 H31 0.020 +O3L plan-9 N39 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -713,14 +716,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -O3L acedrg 290 "dictionary generator" -O3L acedrg_database 12 "data source" -O3L rdkit 2019.09.1 "Chemoinformatics tool" -O3L servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O3L servalcat 0.4.62 'optimization tool' +O3L acedrg 311 'dictionary generator' +O3L 'acedrg_database' 12 'data source' +O3L rdkit 2019.09.1 'Chemoinformatics tool' +O3L servalcat 0.4.93 'optimization tool' +O3L metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/O6T.cif b/o/O6T.cif index 65ca53b8b6..b89e9b113a 100644 --- a/o/O6T.cif +++ b/o/O6T.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level O6T O6T "biotC4-1 cofactor" NON-POLYMER 80 43 . data_comp_O6T - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -O6T FE1 FE1 FE FE 4.00 -5.209 -0.110 -18.513 -O6T C13 C13 C CR16 0 -5.106 -3.000 -14.395 -O6T C15 C15 C CR6 0 -4.765 -1.223 -15.993 -O6T C20 C20 C CH3 0 -8.249 0.724 -20.255 -O6T C21 C21 C CH3 0 -8.729 2.023 -18.129 -O6T C24 C24 C CH3 0 -4.737 3.461 -17.229 -O6T C11 C11 C C 0 -7.405 -3.705 -13.656 -O6T C12 C12 C CR6 0 -6.483 -2.843 -14.477 -O6T C14 C14 C CR16 0 -4.258 -2.203 -15.136 -O6T C18 C18 C C 0 -7.570 -0.122 -17.961 -O6T C23 C23 C CT 0 -4.716 3.460 -18.775 -O6T C25 C25 C CH3 0 -4.475 4.909 -19.259 -O6T O3 O3 O O 0 -8.226 -1.115 -18.122 -O6T O6 O6 O O 0 -2.319 -1.700 -17.539 -O6T N7 N7 N N -1 -3.948 -0.376 -16.774 -O6T N4 N4 N N -1 -6.653 -0.042 -16.947 -O6T N6 N6 N N -1 -3.589 1.265 -18.873 -O6T N5 N5 N N -1 -6.375 1.665 -18.989 -O6T O4 O4 O O 0 -6.726 3.590 -20.090 -O6T O5 O5 O O 0 -2.841 2.912 -20.178 -O6T C16 C16 C CR6 0 -6.153 -1.042 -16.086 -O6T C27 C27 C CT 0 -2.384 0.495 -18.502 -O6T C30 C30 C C 0 -2.871 -0.634 -17.577 -O6T C19 C19 C CT 0 -7.738 1.111 -18.864 -O6T C17 C17 C CR16 0 -7.000 -1.854 -15.307 -O6T C22 C22 C C 0 -6.047 2.926 -19.338 -O6T C29 C29 C CH3 0 -1.739 -0.084 -19.766 -O6T C26 C26 C C 0 -3.615 2.534 -19.327 -O6T C28 C28 C CH3 0 -1.378 1.304 -17.675 -O6T N3 N3 N NH1 0 -8.429 -4.296 -14.298 -O6T C10 C10 C CH2 0 -9.635 -4.808 -13.651 -O6T C9 C9 C CH2 0 -10.663 -3.702 -13.359 -O6T C8 C8 C CH2 0 -10.548 -3.040 -11.986 -O6T C6 C6 C CH2 0 -11.431 -1.811 -11.728 -O6T C5 C5 C CH1 0 -10.833 -0.716 -10.836 -O6T C2 C2 C CH1 0 -11.641 0.612 -10.632 -O6T N1 N1 N NH1 0 -13.036 0.463 -10.273 -O6T C1 C1 C CR5 0 -13.365 1.078 -9.122 -O6T O1 O1 O O 0 -14.499 1.132 -8.622 -O6T N2 N2 N NH1 0 -12.248 1.629 -8.613 -O6T C3 C3 C CH1 0 -11.063 1.339 -9.389 -O6T C4 C4 C CH2 0 -10.086 0.410 -8.667 -O6T S1 S1 S S2 0 -10.556 -1.255 -9.120 -O6T O2 O2 O O 0 -7.238 -3.798 -12.436 -O6T H1 H1 H H 0 -4.742 -3.657 -13.827 -O6T H2 H2 H H 0 -7.632 0.078 -20.641 -O6T H3 H3 H H 0 -8.286 1.514 -20.825 -O6T H4 H4 H H 0 -9.137 0.326 -20.198 -O6T H5 H5 H H 0 -8.892 2.832 -18.648 -O6T H6 H6 H H 0 -8.349 2.268 -17.266 -O6T H7 H7 H H 0 -9.573 1.556 -17.987 -O6T H8 H8 H H 0 -3.879 3.771 -16.887 -O6T H9 H9 H H 0 -4.903 2.560 -16.900 -O6T H10 H10 H H 0 -5.445 4.050 -16.909 -O6T H11 H11 H H 0 -3.317 -2.326 -15.077 -O6T H12 H12 H H 0 -5.182 5.492 -18.926 -O6T H13 H13 H H 0 -4.477 4.936 -20.233 -O6T H14 H14 H H 0 -3.612 5.227 -18.935 -O6T H15 H15 H H 0 -7.930 -1.736 -15.380 -O6T H16 H16 H H 0 -1.477 0.637 -20.367 -O6T H17 H17 H H 0 -2.394 -0.650 -20.212 -O6T H18 H18 H H 0 -0.954 -0.616 -19.542 -O6T H19 H19 H H 0 -0.659 0.725 -17.362 -O6T H20 H20 H H 0 -1.841 1.684 -16.906 -O6T H21 H21 H H 0 -0.999 2.026 -18.208 -O6T H22 H22 H H 0 -8.430 -4.333 -15.166 -O6T H23 H23 H H 0 -9.387 -5.273 -12.825 -O6T H24 H24 H H 0 -10.053 -5.466 -14.243 -O6T H25 H25 H H 0 -11.564 -4.082 -13.444 -O6T H26 H26 H H 0 -10.577 -3.006 -14.048 -O6T H27 H27 H H 0 -9.608 -2.787 -11.847 -O6T H28 H28 H H 0 -10.755 -3.717 -11.305 -O6T H29 H29 H H 0 -12.266 -2.117 -11.316 -O6T H30 H30 H H 0 -11.666 -1.406 -12.590 -O6T H31 H31 H H 0 -9.944 -0.470 -11.225 -O6T H32 H32 H H 0 -11.563 1.185 -11.431 -O6T H33 H33 H H 0 -13.624 0.042 -10.745 -O6T H34 H34 H H 0 -12.255 2.094 -7.885 -O6T H35 H35 H H 0 -10.614 2.178 -9.652 -O6T H36 H36 H H 0 -9.156 0.597 -8.951 -O6T H37 H37 H H 0 -10.149 0.534 -7.687 +O6T FE1 FE1 FE FE 4.00 -5.340 1.289 -17.389 +O6T C13 C13 C CR16 0 -5.596 -2.861 -14.399 +O6T C15 C15 C CR6 0 -5.052 -1.168 -16.034 +O6T C20 C20 C CH3 0 -7.666 0.129 -20.730 +O6T C21 C21 C CH3 0 -8.750 2.002 -19.396 +O6T C24 C24 C CH3 0 -4.921 4.282 -18.434 +O6T C11 C11 C C 0 -7.872 -3.822 -14.072 +O6T C12 C12 C CR6 0 -6.932 -2.874 -14.789 +O6T C14 C14 C CR16 0 -4.676 -2.031 -15.003 +O6T C18 C18 C C 0 -7.758 0.009 -18.291 +O6T C23 C23 C CT 0 -4.576 3.466 -19.701 +O6T C25 C25 C CH3 0 -4.188 4.476 -20.811 +O6T O3 O3 O O 0 -8.813 -0.521 -18.066 +O6T O6 O6 O O 0 -2.175 -0.382 -15.810 +O6T N7 N7 N N -1 -4.208 -0.278 -16.736 +O6T N4 N4 N N -1 -6.662 -0.257 -17.515 +O6T N6 N6 N N -1 -3.444 1.660 -18.407 +O6T N5 N5 N N -1 -6.310 1.712 -19.304 +O6T O4 O4 O O 0 -6.278 2.864 -21.236 +O6T O5 O5 O O 0 -2.442 2.543 -20.210 +O6T C16 C16 C CR6 0 -6.387 -1.162 -16.464 +O6T C27 C27 C CT 0 -2.313 0.892 -17.839 +O6T C30 C30 C C 0 -2.875 0.022 -16.699 +O6T C19 C19 C CT 0 -7.595 0.994 -19.466 +O6T C17 C17 C CR16 0 -7.315 -2.026 -15.828 +O6T C22 C22 C C 0 -5.792 2.632 -20.151 +O6T C29 C29 C CH3 0 -1.669 -0.109 -18.804 +O6T C26 C26 C C 0 -3.385 2.518 -19.450 +O6T C28 C28 C CH3 0 -1.282 1.875 -17.267 +O6T N3 N3 N NH1 0 -9.102 -4.026 -14.583 +O6T C10 C10 C CH2 0 -10.218 -4.634 -13.860 +O6T C9 C9 C CH2 0 -11.107 -3.595 -13.170 +O6T C8 C8 C CH2 0 -10.560 -3.007 -11.870 +O6T C6 C6 C CH2 0 -11.343 -1.815 -11.304 +O6T C5 C5 C CH1 0 -10.725 -1.114 -10.089 +O6T C2 C2 C CH1 0 -11.259 0.305 -9.681 +O6T N1 N1 N NH1 0 -12.698 0.471 -9.673 +O6T C1 C1 C CR5 0 -13.195 0.811 -8.470 +O6T O1 O1 O O 0 -14.389 1.023 -8.208 +O6T N2 N2 N NH1 0 -12.170 0.887 -7.603 +O6T C3 C3 C CH1 0 -10.893 0.549 -8.193 +O6T C4 C4 C CH2 0 -10.280 -0.722 -7.605 +O6T S1 S1 S S2 0 -10.934 -2.082 -8.563 +O6T O2 O2 O O 0 -7.536 -4.320 -12.991 +O6T H1 H1 H H 0 -5.305 -3.426 -13.704 +O6T H2 H2 H H 0 -6.909 -0.484 -20.728 +O6T H3 H3 H H 0 -7.627 0.682 -21.531 +O6T H4 H4 H H 0 -8.494 -0.386 -20.739 +O6T H5 H5 H H 0 -8.698 2.627 -20.141 +O6T H6 H6 H H 0 -8.675 2.495 -18.559 +O6T H7 H7 H H 0 -9.611 1.546 -19.422 +O6T H8 H8 H H 0 -4.140 4.790 -18.146 +O6T H9 H9 H H 0 -5.189 3.682 -17.718 +O6T H10 H10 H H 0 -5.655 4.894 -18.624 +O6T H11 H11 H H 0 -3.772 -2.041 -14.712 +O6T H12 H12 H H 0 -4.923 5.098 -20.968 +O6T H13 H13 H H 0 -3.994 4.001 -21.639 +O6T H14 H14 H H 0 -3.398 4.979 -20.541 +O6T H15 H15 H H 0 -8.204 -2.006 -16.114 +O6T H16 H16 H H 0 -1.233 0.353 -19.542 +O6T H17 H17 H H 0 -2.367 -0.689 -19.160 +O6T H18 H18 H H 0 -1.010 -0.653 -18.334 +O6T H19 H19 H H 0 -0.562 1.400 -16.812 +O6T H20 H20 H H 0 -1.734 2.456 -16.630 +O6T H21 H21 H H 0 -0.904 2.418 -17.983 +O6T H22 H22 H H 0 -9.277 -3.848 -15.410 +O6T H23 H23 H H 0 -9.877 -5.276 -13.204 +O6T H24 H24 H H 0 -10.768 -5.134 -14.497 +O6T H25 H25 H H 0 -11.978 -4.007 -12.980 +O6T H26 H26 H H 0 -11.269 -2.860 -13.802 +O6T H27 H27 H H 0 -9.630 -2.728 -12.021 +O6T H28 H28 H H 0 -10.539 -3.719 -11.194 +O6T H29 H29 H H 0 -12.238 -2.127 -11.055 +O6T H30 H30 H H 0 -11.454 -1.152 -12.018 +O6T H31 H31 H H 0 -9.742 -1.025 -10.259 +O6T H32 H32 H H 0 -10.849 0.999 -10.251 +O6T H33 H33 H H 0 -13.208 0.381 -10.364 +O6T H34 H34 H H 0 -12.281 1.118 -6.779 +O6T H35 H35 H H 0 -10.267 1.307 -8.108 +O6T H36 H36 H H 0 -9.293 -0.693 -7.671 +O6T H37 H37 H H 0 -10.530 -0.818 -6.652 loop_ _chem_comp_acedrg.comp_id @@ -198,10 +197,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -O6T N5 FE1 SING n 2.06 0.12 2.06 0.12 -O6T N6 FE1 SING n 2.06 0.12 2.06 0.12 -O6T FE1 N4 SING n 2.06 0.12 2.06 0.12 -O6T FE1 N7 SING n 2.06 0.12 2.06 0.12 +O6T N5 FE1 SINGLE n 2.06 0.12 2.06 0.12 +O6T N6 FE1 SINGLE n 2.06 0.12 2.06 0.12 +O6T FE1 N4 SINGLE n 2.06 0.12 2.06 0.12 +O6T FE1 N7 SINGLE n 2.06 0.12 2.06 0.12 O6T C23 C25 SINGLE n 1.537 0.0100 1.537 0.0100 O6T O4 C22 DOUBLE n 1.203 0.0145 1.203 0.0145 O6T C20 C19 SINGLE n 1.524 0.0110 1.524 0.0110 @@ -293,164 +292,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -O6T C14 C13 C12 120.899 1.50 -O6T C14 C13 H1 119.336 1.50 -O6T C12 C13 H1 119.765 1.50 -O6T N7 C15 C16 120.093 3.00 -O6T N7 C15 C14 120.601 3.00 -O6T C16 C15 C14 119.306 1.97 -O6T C19 C20 H2 109.155 3.00 -O6T C19 C20 H3 109.155 3.00 -O6T C19 C20 H4 109.155 3.00 -O6T H2 C20 H3 109.381 1.55 -O6T H2 C20 H4 109.381 1.55 -O6T H3 C20 H4 109.381 1.55 -O6T C19 C21 H5 109.155 3.00 -O6T C19 C21 H6 109.155 3.00 -O6T C19 C21 H7 109.155 3.00 -O6T H5 C21 H6 109.381 1.55 -O6T H5 C21 H7 109.381 1.55 -O6T H6 C21 H7 109.381 1.55 -O6T C23 C24 H8 109.475 1.50 -O6T C23 C24 H9 109.475 1.50 -O6T C23 C24 H10 109.475 1.50 -O6T H8 C24 H9 109.371 1.86 -O6T H8 C24 H10 109.371 1.86 -O6T H9 C24 H10 109.371 1.86 -O6T C12 C11 N3 116.944 1.50 -O6T C12 C11 O2 120.935 1.50 -O6T N3 C11 O2 122.121 1.50 -O6T C17 C12 C13 119.583 1.50 -O6T C17 C12 C11 119.930 3.00 -O6T C13 C12 C11 120.487 3.00 -O6T C15 C14 C13 120.482 1.50 -O6T C15 C14 H11 119.358 1.50 -O6T C13 C14 H11 120.160 1.50 -O6T C19 C18 O3 120.692 1.81 -O6T C19 C18 N4 118.460 3.00 -O6T O3 C18 N4 120.848 1.50 -O6T C25 C23 C22 108.972 3.00 -O6T C25 C23 C26 108.972 3.00 -O6T C25 C23 C24 108.910 1.50 -O6T C22 C23 C26 107.129 3.00 -O6T C22 C23 C24 108.972 3.00 -O6T C26 C23 C24 108.972 3.00 -O6T C23 C25 H12 109.475 1.50 -O6T C23 C25 H13 109.475 1.50 -O6T C23 C25 H14 109.475 1.50 -O6T H12 C25 H13 109.371 1.86 -O6T H12 C25 H14 109.371 1.86 -O6T H13 C25 H14 109.371 1.86 -O6T C30 N7 C15 126.690 3.00 -O6T C18 N4 C16 126.690 3.00 -O6T C26 N6 C27 122.265 1.50 -O6T C22 N5 C19 122.265 1.50 -O6T N4 C16 C15 120.339 3.00 -O6T N4 C16 C17 120.847 3.00 -O6T C15 C16 C17 118.814 1.50 -O6T C29 C27 N6 109.463 3.00 -O6T C29 C27 C28 111.149 1.50 -O6T C29 C27 C30 111.339 3.00 -O6T N6 C27 C28 109.463 3.00 -O6T N6 C27 C30 110.245 3.00 -O6T C28 C27 C30 111.339 3.00 -O6T C27 C30 N7 118.460 3.00 -O6T C27 C30 O6 120.692 1.81 -O6T N7 C30 O6 120.848 1.50 -O6T C20 C19 N5 109.463 3.00 -O6T C20 C19 C21 111.149 1.50 -O6T C20 C19 C18 111.339 3.00 -O6T N5 C19 C21 109.463 3.00 -O6T N5 C19 C18 110.245 3.00 -O6T C21 C19 C18 111.339 3.00 -O6T C16 C17 C12 120.916 1.50 -O6T C16 C17 H15 118.721 1.50 -O6T C12 C17 H15 120.363 1.50 -O6T O4 C22 C23 122.230 3.00 -O6T O4 C22 N5 122.764 3.00 -O6T C23 C22 N5 115.006 3.00 -O6T C27 C29 H16 109.155 3.00 -O6T C27 C29 H17 109.155 3.00 -O6T C27 C29 H18 109.155 3.00 -O6T H16 C29 H17 109.381 1.55 -O6T H16 C29 H18 109.381 1.55 -O6T H17 C29 H18 109.381 1.55 -O6T C23 C26 O5 122.230 3.00 -O6T C23 C26 N6 115.006 3.00 -O6T O5 C26 N6 122.764 3.00 -O6T C27 C28 H19 109.155 3.00 -O6T C27 C28 H20 109.155 3.00 -O6T C27 C28 H21 109.155 3.00 -O6T H19 C28 H20 109.381 1.55 -O6T H19 C28 H21 109.381 1.55 -O6T H20 C28 H21 109.381 1.55 -O6T C11 N3 C10 122.183 1.75 -O6T C11 N3 H22 119.612 3.00 -O6T C10 N3 H22 118.205 3.00 -O6T N3 C10 C9 112.335 1.50 -O6T N3 C10 H23 109.047 1.50 -O6T N3 C10 H24 109.047 1.50 -O6T C9 C10 H23 109.172 2.35 -O6T C9 C10 H24 109.172 2.35 -O6T H23 C10 H24 107.932 1.94 -O6T C10 C9 C8 113.101 3.00 -O6T C10 C9 H25 108.991 1.50 -O6T C10 C9 H26 108.991 1.50 -O6T C8 C9 H25 108.791 1.50 -O6T C8 C9 H26 108.791 1.50 -O6T H25 C9 H26 107.958 2.23 -O6T C9 C8 C6 114.153 3.00 -O6T C9 C8 H27 108.791 1.50 -O6T C9 C8 H28 108.791 1.50 -O6T C6 C8 H27 109.093 1.50 -O6T C6 C8 H28 109.093 1.50 -O6T H27 C8 H28 107.572 1.94 -O6T C8 C6 C5 114.367 3.00 -O6T C8 C6 H29 108.645 1.50 -O6T C8 C6 H30 108.645 1.50 -O6T C5 C6 H29 108.636 1.50 -O6T C5 C6 H30 108.636 1.50 -O6T H29 C6 H30 107.591 1.50 -O6T C6 C5 C2 115.638 3.00 -O6T C6 C5 S1 112.468 3.00 -O6T C6 C5 H31 107.958 1.50 -O6T C2 C5 S1 104.439 3.00 -O6T C2 C5 H31 108.008 1.50 -O6T S1 C5 H31 107.905 1.50 -O6T C5 C2 N1 114.000 3.00 -O6T C5 C2 C3 108.461 1.50 -O6T C5 C2 H32 110.742 1.50 -O6T N1 C2 C3 102.833 1.50 -O6T N1 C2 H32 110.185 1.50 -O6T C3 C2 H32 110.728 1.50 -O6T C2 N1 C1 113.758 1.58 -O6T C2 N1 H33 124.258 3.00 -O6T C1 N1 H33 121.984 3.00 -O6T N1 C1 O1 125.896 1.55 -O6T N1 C1 N2 108.208 1.50 -O6T O1 C1 N2 125.896 1.55 -O6T C1 N2 C3 113.758 1.58 -O6T C1 N2 H34 121.984 3.00 -O6T C3 N2 H34 124.258 3.00 -O6T C2 C3 C4 108.476 3.00 -O6T C2 C3 N2 102.833 1.50 -O6T C2 C3 H35 110.728 1.50 -O6T C4 C3 N2 114.000 3.00 -O6T C4 C3 H35 110.608 1.50 -O6T N2 C3 H35 110.185 1.50 -O6T S1 C4 C3 106.405 3.00 -O6T S1 C4 H36 110.460 1.50 -O6T S1 C4 H37 110.460 1.50 -O6T C3 C4 H36 110.391 1.50 -O6T C3 C4 H37 110.391 1.50 -O6T H36 C4 H37 108.555 1.50 -O6T C5 S1 C4 89.912 3.00 -O6T N7 FE1 N4 76.919 5.0 -O6T N7 FE1 N5 124.25 5.0 -O6T N7 FE1 N6 77.595 5.0 -O6T N4 FE1 N5 77.764 5.0 -O6T N4 FE1 N6 124.874 5.0 -O6T N5 FE1 N6 77.747 5.0 +O6T FE1 N5 C22 118.8675 5.0 +O6T FE1 N5 C19 118.8675 5.0 +O6T FE1 N6 C26 118.8675 5.0 +O6T FE1 N6 C27 118.8675 5.0 +O6T FE1 N4 C18 116.6550 5.0 +O6T FE1 N4 C16 116.6550 5.0 +O6T FE1 N7 C30 116.6550 5.0 +O6T FE1 N7 C15 116.6550 5.0 +O6T C14 C13 C12 120.899 1.50 +O6T C14 C13 H1 119.336 1.50 +O6T C12 C13 H1 119.765 1.50 +O6T N7 C15 C16 120.093 3.00 +O6T N7 C15 C14 120.601 3.00 +O6T C16 C15 C14 119.306 1.97 +O6T C19 C20 H2 109.155 3.00 +O6T C19 C20 H3 109.155 3.00 +O6T C19 C20 H4 109.155 3.00 +O6T H2 C20 H3 109.381 1.55 +O6T H2 C20 H4 109.381 1.55 +O6T H3 C20 H4 109.381 1.55 +O6T C19 C21 H5 109.155 3.00 +O6T C19 C21 H6 109.155 3.00 +O6T C19 C21 H7 109.155 3.00 +O6T H5 C21 H6 109.381 1.55 +O6T H5 C21 H7 109.381 1.55 +O6T H6 C21 H7 109.381 1.55 +O6T C23 C24 H8 109.475 1.50 +O6T C23 C24 H9 109.475 1.50 +O6T C23 C24 H10 109.475 1.50 +O6T H8 C24 H9 109.371 1.86 +O6T H8 C24 H10 109.371 1.86 +O6T H9 C24 H10 109.371 1.86 +O6T C12 C11 N3 116.944 1.50 +O6T C12 C11 O2 120.935 1.50 +O6T N3 C11 O2 122.121 1.50 +O6T C17 C12 C13 119.583 1.50 +O6T C17 C12 C11 119.930 3.00 +O6T C13 C12 C11 120.487 3.00 +O6T C15 C14 C13 120.482 1.50 +O6T C15 C14 H11 119.358 1.50 +O6T C13 C14 H11 120.160 1.50 +O6T C19 C18 O3 120.692 1.81 +O6T C19 C18 N4 118.460 3.00 +O6T O3 C18 N4 120.848 1.50 +O6T C25 C23 C22 108.972 3.00 +O6T C25 C23 C26 108.972 3.00 +O6T C25 C23 C24 108.910 1.50 +O6T C22 C23 C26 107.129 3.00 +O6T C22 C23 C24 108.972 3.00 +O6T C26 C23 C24 108.972 3.00 +O6T C23 C25 H12 109.475 1.50 +O6T C23 C25 H13 109.475 1.50 +O6T C23 C25 H14 109.475 1.50 +O6T H12 C25 H13 109.371 1.86 +O6T H12 C25 H14 109.371 1.86 +O6T H13 C25 H14 109.371 1.86 +O6T C30 N7 C15 126.690 3.00 +O6T C18 N4 C16 126.690 3.00 +O6T C26 N6 C27 122.265 1.50 +O6T C22 N5 C19 122.265 1.50 +O6T N4 C16 C15 120.339 3.00 +O6T N4 C16 C17 120.847 3.00 +O6T C15 C16 C17 118.814 1.50 +O6T C29 C27 N6 109.463 3.00 +O6T C29 C27 C28 111.149 1.50 +O6T C29 C27 C30 111.339 3.00 +O6T N6 C27 C28 109.463 3.00 +O6T N6 C27 C30 110.245 3.00 +O6T C28 C27 C30 111.339 3.00 +O6T C27 C30 N7 118.460 3.00 +O6T C27 C30 O6 120.692 1.81 +O6T N7 C30 O6 120.848 1.50 +O6T C20 C19 N5 109.463 3.00 +O6T C20 C19 C21 111.149 1.50 +O6T C20 C19 C18 111.339 3.00 +O6T N5 C19 C21 109.463 3.00 +O6T N5 C19 C18 110.245 3.00 +O6T C21 C19 C18 111.339 3.00 +O6T C16 C17 C12 120.916 1.50 +O6T C16 C17 H15 118.721 1.50 +O6T C12 C17 H15 120.363 1.50 +O6T O4 C22 C23 122.230 3.00 +O6T O4 C22 N5 122.764 3.00 +O6T C23 C22 N5 115.006 3.00 +O6T C27 C29 H16 109.155 3.00 +O6T C27 C29 H17 109.155 3.00 +O6T C27 C29 H18 109.155 3.00 +O6T H16 C29 H17 109.381 1.55 +O6T H16 C29 H18 109.381 1.55 +O6T H17 C29 H18 109.381 1.55 +O6T C23 C26 O5 122.230 3.00 +O6T C23 C26 N6 115.006 3.00 +O6T O5 C26 N6 122.764 3.00 +O6T C27 C28 H19 109.155 3.00 +O6T C27 C28 H20 109.155 3.00 +O6T C27 C28 H21 109.155 3.00 +O6T H19 C28 H20 109.381 1.55 +O6T H19 C28 H21 109.381 1.55 +O6T H20 C28 H21 109.381 1.55 +O6T C11 N3 C10 122.183 1.75 +O6T C11 N3 H22 119.612 3.00 +O6T C10 N3 H22 118.205 3.00 +O6T N3 C10 C9 112.335 1.50 +O6T N3 C10 H23 109.047 1.50 +O6T N3 C10 H24 109.047 1.50 +O6T C9 C10 H23 109.172 2.35 +O6T C9 C10 H24 109.172 2.35 +O6T H23 C10 H24 107.932 1.94 +O6T C10 C9 C8 113.101 3.00 +O6T C10 C9 H25 108.991 1.50 +O6T C10 C9 H26 108.991 1.50 +O6T C8 C9 H25 108.791 1.50 +O6T C8 C9 H26 108.791 1.50 +O6T H25 C9 H26 107.958 2.23 +O6T C9 C8 C6 114.153 3.00 +O6T C9 C8 H27 108.791 1.50 +O6T C9 C8 H28 108.791 1.50 +O6T C6 C8 H27 109.093 1.50 +O6T C6 C8 H28 109.093 1.50 +O6T H27 C8 H28 107.572 1.94 +O6T C8 C6 C5 114.367 3.00 +O6T C8 C6 H29 108.645 1.50 +O6T C8 C6 H30 108.645 1.50 +O6T C5 C6 H29 108.636 1.50 +O6T C5 C6 H30 108.636 1.50 +O6T H29 C6 H30 107.591 1.50 +O6T C6 C5 C2 115.638 3.00 +O6T C6 C5 S1 112.468 3.00 +O6T C6 C5 H31 107.958 1.50 +O6T C2 C5 S1 104.439 3.00 +O6T C2 C5 H31 108.008 1.50 +O6T S1 C5 H31 107.905 1.50 +O6T C5 C2 N1 114.000 3.00 +O6T C5 C2 C3 108.461 1.50 +O6T C5 C2 H32 110.742 1.50 +O6T N1 C2 C3 102.833 1.50 +O6T N1 C2 H32 110.185 1.50 +O6T C3 C2 H32 110.728 1.50 +O6T C2 N1 C1 113.758 1.58 +O6T C2 N1 H33 124.258 3.00 +O6T C1 N1 H33 121.984 3.00 +O6T N1 C1 O1 125.896 1.55 +O6T N1 C1 N2 108.208 1.50 +O6T O1 C1 N2 125.896 1.55 +O6T C1 N2 C3 113.758 1.58 +O6T C1 N2 H34 121.984 3.00 +O6T C3 N2 H34 124.258 3.00 +O6T C2 C3 C4 108.476 3.00 +O6T C2 C3 N2 102.833 1.50 +O6T C2 C3 H35 110.728 1.50 +O6T C4 C3 N2 114.000 3.00 +O6T C4 C3 H35 110.608 1.50 +O6T N2 C3 H35 110.185 1.50 +O6T S1 C4 C3 106.405 3.00 +O6T S1 C4 H36 110.460 1.50 +O6T S1 C4 H37 110.460 1.50 +O6T C3 C4 H36 110.391 1.50 +O6T C3 C4 H37 110.391 1.50 +O6T H36 C4 H37 108.555 1.50 +O6T C5 S1 C4 89.912 3.00 +O6T N7 FE1 N4 76.92 5.0 +O6T N7 FE1 N5 124.25 5.0 +O6T N7 FE1 N6 77.59 5.0 +O6T N4 FE1 N5 77.76 5.0 +O6T N4 FE1 N6 124.87 5.0 +O6T N5 FE1 N6 77.75 5.0 loop_ _chem_comp_tor.comp_id @@ -462,56 +469,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -O6T const_41 C17 C12 C13 C14 0.000 0.0 1 -O6T const_44 C11 C12 C13 H1 0.000 0.0 1 -O6T const_sp2_sp2_1 C12 C13 C14 C15 0.000 0.0 1 -O6T const_sp2_sp2_4 H1 C13 C14 H11 0.000 0.0 1 -O6T sp2_sp2_37 C27 C30 N7 C15 180.000 5.0 2 -O6T sp2_sp2_35 C15 C16 N4 C18 180.000 5.0 2 -O6T sp2_sp3_34 C26 N6 C27 C29 0.000 20.0 6 -O6T sp2_sp2_31 C23 C26 N6 C27 180.000 5.0 2 -O6T sp2_sp3_25 C22 N5 C19 C20 0.000 20.0 6 -O6T sp2_sp2_29 O4 C22 N5 C19 180.000 5.0 2 -O6T const_13 C15 C16 C17 C12 0.000 0.0 1 -O6T const_16 N4 C16 C17 H15 0.000 0.0 1 -O6T sp2_sp2_39 C16 C15 N7 C30 180.000 5.0 2 -O6T const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 -O6T const_12 N7 C15 C16 N4 0.000 0.0 1 -O6T const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 -O6T const_sp2_sp2_8 H11 C14 C15 N7 0.000 0.0 1 -O6T sp2_sp3_38 N7 C30 C27 C29 120.000 20.0 6 -O6T sp3_sp3_70 N6 C27 C29 H16 60.000 10.0 3 -O6T sp3_sp3_82 C29 C27 C28 H19 -60.000 10.0 3 -O6T sp2_sp3_44 C11 N3 C10 C9 120.000 20.0 6 -O6T sp3_sp3_85 N3 C10 C9 C8 180.000 10.0 3 -O6T sp3_sp3_43 N5 C19 C20 H2 60.000 10.0 3 -O6T sp3_sp3_94 C6 C8 C9 C10 180.000 10.0 3 -O6T sp3_sp3_103 C5 C6 C8 C9 180.000 10.0 3 -O6T sp3_sp3_112 C2 C5 C6 C8 180.000 10.0 3 -O6T sp3_sp3_5 N1 C2 C5 C6 60.000 10.0 3 -O6T sp3_sp3_122 C6 C5 S1 C4 60.000 10.0 3 -O6T sp2_sp3_2 C1 N1 C2 C5 120.000 20.0 6 -O6T sp3_sp3_10 C5 C2 C3 C4 -60.000 10.0 3 -O6T sp2_sp2_21 N2 C1 N1 C2 0.000 5.0 1 -O6T sp2_sp2_24 O1 C1 N1 H33 0.000 5.0 1 -O6T sp2_sp2_25 N1 C1 N2 C3 0.000 5.0 1 -O6T sp2_sp2_28 O1 C1 N2 H34 0.000 5.0 1 -O6T sp2_sp3_7 C1 N2 C3 C2 0.000 20.0 6 -O6T sp3_sp3_19 C2 C3 C4 S1 60.000 10.0 3 -O6T sp3_sp3_64 C20 C19 C21 H5 -60.000 10.0 3 -O6T sp3_sp3_28 C3 C4 S1 C5 -60.000 10.0 3 -O6T sp3_sp3_55 C25 C23 C24 H8 -60.000 10.0 3 -O6T sp2_sp2_49 C12 C11 N3 C10 180.000 5.0 2 -O6T sp2_sp2_52 O2 C11 N3 H22 180.000 5.0 2 -O6T sp2_sp2_45 N3 C11 C12 C17 180.000 5.0 2 -O6T sp2_sp2_48 O2 C11 C12 C13 180.000 5.0 2 -O6T const_17 C13 C12 C17 C16 0.000 0.0 1 -O6T const_20 C11 C12 C17 H15 0.000 0.0 1 -O6T sp2_sp2_33 C19 C18 N4 C16 180.000 5.0 2 -O6T sp2_sp3_29 O3 C18 C19 C20 120.000 20.0 6 -O6T sp3_sp3_34 C22 C23 C25 H12 60.000 10.0 3 -O6T sp2_sp3_13 O4 C22 C23 C25 0.000 20.0 6 -O6T sp2_sp3_20 O5 C26 C23 C25 120.000 20.0 6 +O6T const_0 C11 C12 C13 C14 180.000 0.0 1 +O6T const_1 C12 C13 C14 C15 0.000 0.0 1 +O6T sp2_sp2_1 C27 C30 N7 C15 180.000 5.0 2 +O6T sp2_sp2_2 C15 C16 N4 C18 180.000 5.0 2 +O6T sp2_sp3_1 C26 N6 C27 C29 0.000 20.0 6 +O6T sp2_sp2_3 C23 C26 N6 C27 180.000 5.0 2 +O6T sp2_sp3_2 C22 N5 C19 C20 0.000 20.0 6 +O6T sp2_sp2_4 O4 C22 N5 C19 180.000 5.0 2 +O6T const_2 N4 C16 C17 C12 180.000 0.0 1 +O6T sp2_sp2_5 C16 C15 N7 C30 180.000 5.0 2 +O6T const_3 N7 C15 C16 N4 0.000 0.0 1 +O6T const_4 C13 C14 C15 N7 180.000 0.0 1 +O6T sp2_sp3_3 N7 C30 C27 C29 120.000 20.0 6 +O6T sp3_sp3_1 N6 C27 C29 H16 60.000 10.0 3 +O6T sp3_sp3_2 C29 C27 C28 H19 -60.000 10.0 3 +O6T sp2_sp3_4 C11 N3 C10 C9 120.000 20.0 6 +O6T sp3_sp3_3 N3 C10 C9 C8 180.000 10.0 3 +O6T sp3_sp3_4 N5 C19 C20 H2 60.000 10.0 3 +O6T sp3_sp3_5 C6 C8 C9 C10 180.000 10.0 3 +O6T sp3_sp3_6 C5 C6 C8 C9 180.000 10.0 3 +O6T sp3_sp3_7 C2 C5 C6 C8 180.000 10.0 3 +O6T sp3_sp3_8 N1 C2 C5 C6 60.000 10.0 3 +O6T sp3_sp3_9 C6 C5 S1 C4 60.000 10.0 3 +O6T sp2_sp3_5 C1 N1 C2 C5 120.000 20.0 6 +O6T sp3_sp3_10 C5 C2 C3 C4 -60.000 10.0 3 +O6T sp2_sp2_6 O1 C1 N1 C2 180.000 5.0 1 +O6T sp2_sp2_7 O1 C1 N2 C3 180.000 5.0 1 +O6T sp2_sp3_6 C1 N2 C3 C2 0.000 20.0 6 +O6T sp3_sp3_11 C2 C3 C4 S1 60.000 10.0 3 +O6T sp3_sp3_12 C20 C19 C21 H5 -60.000 10.0 3 +O6T sp3_sp3_13 C3 C4 S1 C5 -60.000 10.0 3 +O6T sp3_sp3_14 C25 C23 C24 H8 -60.000 10.0 3 +O6T sp2_sp2_8 O2 C11 N3 C10 0.000 5.0 2 +O6T sp2_sp2_9 N3 C11 C12 C17 180.000 5.0 2 +O6T const_5 C11 C12 C17 C16 180.000 0.0 1 +O6T sp2_sp2_10 C19 C18 N4 C16 180.000 5.0 2 +O6T sp2_sp3_7 O3 C18 C19 C20 120.000 20.0 6 +O6T sp3_sp3_15 C22 C23 C25 H12 60.000 10.0 3 +O6T sp2_sp3_8 O4 C22 C23 C25 0.000 20.0 6 +O6T sp2_sp3_9 O5 C26 C23 C25 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -521,18 +518,34 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -O6T chir_1 C5 S1 C2 C6 positive -O6T chir_2 C2 N1 C5 C3 positive -O6T chir_3 C3 N2 C4 C2 negative -O6T chir_4 C23 C22 C26 C25 both -O6T chir_5 C27 N6 C30 C29 both -O6T chir_6 C19 N5 C18 C20 both +O6T chir_1 C23 C22 C26 C25 both +O6T chir_2 C27 N6 C30 C29 both +O6T chir_3 C19 N5 C18 C20 both +O6T chir_4 C5 S1 C2 C6 positive +O6T chir_5 C2 N1 C5 C3 positive +O6T chir_6 C3 N2 C4 C2 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +O6T plan-11 FE1 0.060 +O6T plan-11 N5 0.060 +O6T plan-11 C22 0.060 +O6T plan-11 C19 0.060 +O6T plan-12 FE1 0.060 +O6T plan-12 N6 0.060 +O6T plan-12 C26 0.060 +O6T plan-12 C27 0.060 +O6T plan-13 FE1 0.060 +O6T plan-13 N4 0.060 +O6T plan-13 C18 0.060 +O6T plan-13 C16 0.060 +O6T plan-14 FE1 0.060 +O6T plan-14 N7 0.060 +O6T plan-14 C30 0.060 +O6T plan-14 C15 0.060 O6T plan-1 C11 0.020 O6T plan-1 C12 0.020 O6T plan-1 C13 0.020 @@ -609,14 +622,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -O6T acedrg 289 "dictionary generator" -O6T acedrg_database 12 "data source" -O6T rdkit 2019.09.1 "Chemoinformatics tool" -O6T servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -O6T servalcat 0.4.62 'optimization tool' +O6T acedrg 311 'dictionary generator' +O6T 'acedrg_database' 12 'data source' +O6T rdkit 2019.09.1 'Chemoinformatics tool' +O6T servalcat 0.4.93 'optimization tool' +O6T metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/O7Q.cif b/o/O7Q.cif new file mode 100644 index 0000000000..91d013515b --- /dev/null +++ b/o/O7Q.cif @@ -0,0 +1,645 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +O7Q O7Q "biotC5-1 cofactor" NON-POLYMER 83 44 . + +data_comp_O7Q +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +O7Q FE1 FE1 FE FE 4.00 5.078 -0.136 -0.035 +O7Q C4 C4 C CH2 0 -11.679 -1.125 -1.790 +O7Q C5 C5 C CH1 0 -9.880 -1.088 0.029 +O7Q C7 C7 C CH2 0 -7.266 -0.979 0.237 +O7Q C8 C8 C CH2 0 -6.075 -0.173 0.766 +O7Q O2 O2 O O 0 -1.394 2.381 -0.343 +O7Q C9 C9 C CH2 0 -4.868 -0.029 -0.164 +O7Q O1 O1 O O 0 -12.769 2.371 0.903 +O7Q C1 C1 C CR5 0 -12.434 1.211 0.621 +O7Q C2 C2 C CH1 0 -11.291 -0.830 0.678 +O7Q C3 C3 C CH1 0 -12.360 -0.863 -0.448 +O7Q N3 N3 N NH1 0 -2.488 0.548 0.385 +O7Q C11 C11 C C 0 -1.371 1.190 -0.010 +O7Q C10 C10 C CH2 0 -3.846 1.063 0.212 +O7Q C6 C6 C CH2 0 -8.644 -0.544 0.755 +O7Q N1 N1 N NH1 0 -11.499 0.481 1.257 +O7Q N2 N2 N NH1 0 -12.953 0.454 -0.363 +O7Q S1 S1 S S2 0 -10.057 -0.397 -1.647 +O7Q C12 C12 C CR6 0 -0.063 0.426 -0.018 +O7Q C13 C13 C CR16 0 0.018 -0.965 0.033 +O7Q C14 C14 C CR16 0 1.128 1.151 -0.039 +O7Q C15 C15 C CR6 0 2.386 0.500 -0.026 +O7Q C16 C16 C CR16 0 1.233 -1.616 0.028 +O7Q C17 C17 C CR6 0 2.427 -0.895 -0.018 +O7Q N4 N4 N N -1 3.749 -1.386 0.004 +O7Q N5 N5 N N -1 3.684 1.054 -0.073 +O7Q C20 C20 C C 0 4.229 -2.654 0.019 +O7Q C21 C21 C C 0 4.112 2.340 -0.093 +O7Q C23 C23 C CT 0 5.630 -2.795 0.625 +O7Q O6 O6 O O 0 3.612 -3.580 -0.434 +O7Q C25 C25 C CH3 0 5.392 -3.194 2.085 +O7Q C26 C26 C CH3 0 6.447 -3.854 -0.126 +O7Q N7 N7 N N -1 6.232 -1.465 0.392 +O7Q C28 C28 C C 0 7.461 -1.099 0.805 +O7Q C29 C29 C CT 0 8.256 -0.120 -0.079 +O7Q O5 O5 O O 0 7.943 -1.501 1.841 +O7Q C31 C31 C CH3 0 9.223 0.720 0.789 +O7Q C32 C32 C CH3 0 9.063 -1.031 -1.031 +O7Q C33 C33 C C 0 7.445 0.935 -0.855 +O7Q O4 O4 O O 0 7.954 1.453 -1.826 +O7Q N6 N6 N N -1 6.194 1.233 -0.449 +O7Q C36 C36 C CT 0 5.531 2.542 -0.641 +O7Q C37 C37 C CH3 0 5.331 2.995 -2.092 +O7Q C38 C38 C CH3 0 6.272 3.600 0.186 +O7Q O3 O3 O O 0 3.432 3.245 0.309 +O7Q H1 H1 H H 0 -11.613 -2.097 -1.965 +O7Q H2 H2 H H 0 -12.187 -0.702 -2.528 +O7Q H3 H3 H H 0 -9.766 -2.078 -0.061 +O7Q H4 H4 H H 0 -7.126 -1.922 0.475 +O7Q H5 H5 H H 0 -7.265 -0.932 -0.745 +O7Q H6 H6 H H 0 -6.388 0.729 1.005 +O7Q H7 H7 H H 0 -5.773 -0.597 1.598 +O7Q H8 H8 H H 0 -4.408 -0.896 -0.199 +O7Q H9 H9 H H 0 -5.193 0.156 -1.072 +O7Q H10 H10 H H 0 -11.486 -1.524 1.352 +O7Q H11 H11 H H 0 -13.040 -1.554 -0.263 +O7Q H12 H12 H H 0 -2.428 -0.183 0.845 +O7Q H14 H14 H H 0 -3.852 1.729 -0.506 +O7Q H15 H15 H H 0 -4.118 1.518 1.037 +O7Q H16 H16 H H 0 -8.690 0.435 0.725 +O7Q H17 H17 H H 0 -8.705 -0.805 1.699 +O7Q H18 H18 H H 0 -11.086 0.783 1.952 +O7Q H19 H19 H H 0 -13.578 0.744 -0.883 +O7Q H13 H13 H H 0 -0.769 -1.480 0.045 +O7Q H20 H20 H H 0 1.111 2.088 -0.064 +O7Q H21 H21 H H 0 1.261 -2.564 0.054 +O7Q H22 H22 H H 0 6.237 -3.363 2.540 +O7Q H23 H23 H H 0 4.840 -3.996 2.128 +O7Q H24 H24 H H 0 4.930 -2.463 2.535 +O7Q H25 H25 H H 0 6.540 -3.570 -1.053 +O7Q H26 H26 H H 0 5.994 -4.717 -0.099 +O7Q H27 H27 H H 0 7.331 -3.942 0.272 +O7Q H28 H28 H H 0 9.715 1.346 0.227 +O7Q H29 H29 H H 0 9.856 0.138 1.247 +O7Q H30 H30 H H 0 8.711 1.220 1.451 +O7Q H31 H31 H H 0 8.449 -1.526 -1.602 +O7Q H32 H32 H H 0 9.595 -1.663 -0.512 +O7Q H33 H33 H H 0 9.657 -0.494 -1.586 +O7Q H34 H34 H H 0 4.896 2.277 -2.586 +O7Q H35 H35 H H 0 6.184 3.203 -2.514 +O7Q H36 H36 H H 0 4.763 3.788 -2.116 +O7Q H37 H37 H H 0 5.807 4.456 0.143 +O7Q H38 H38 H H 0 7.180 3.712 -0.150 +O7Q H39 H39 H H 0 6.307 3.300 1.112 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +O7Q C4 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +O7Q C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +O7Q C7 C(CC[5]HH)(CCHH)(H)2 +O7Q C8 C(CCHH)2(H)2 +O7Q O2 O(CC[6a]N) +O7Q C9 C(CCHH)(CHHN)(H)2 +O7Q O1 O(C[5]N[5]2) +O7Q C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +O7Q C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +O7Q C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +O7Q N3 N(CC[6a]O)(CCHH)(H) +O7Q C11 C(C[6a]C[6a]2)(NCH)(O) +O7Q C10 C(CCHH)(NCH)(H)2 +O7Q C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +O7Q N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +O7Q N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +O7Q S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +O7Q C12 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +O7Q C13 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +O7Q C14 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +O7Q C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +O7Q C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +O7Q C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +O7Q N4 N(C[6a]C[6a]2)(CCO) +O7Q N5 N(C[6a]C[6a]2)(CCO) +O7Q C20 C(NC[6a])(CCCN)(O) +O7Q C21 C(NC[6a])(CCCN)(O) +O7Q C23 C(CH3)2(CNO)(NC) +O7Q O6 O(CCN) +O7Q C25 C(CCCN)(H)3 +O7Q C26 C(CCCN)(H)3 +O7Q N7 N(CC3)(CCO) +O7Q C28 C(CC3)(NC)(O) +O7Q C29 C(CH3)2(CNO)2 +O7Q O5 O(CCN) +O7Q C31 C(CC3)(H)3 +O7Q C32 C(CC3)(H)3 +O7Q C33 C(CC3)(NC)(O) +O7Q O4 O(CCN) +O7Q N6 N(CC3)(CCO) +O7Q C36 C(CH3)2(CNO)(NC) +O7Q C37 C(CCCN)(H)3 +O7Q C38 C(CCCN)(H)3 +O7Q O3 O(CCN) +O7Q H1 H(C[5]C[5,5]S[5]H) +O7Q H2 H(C[5]C[5,5]S[5]H) +O7Q H3 H(C[5]C[5,5]S[5]C) +O7Q H4 H(CCCH) +O7Q H5 H(CCCH) +O7Q H6 H(CCCH) +O7Q H7 H(CCCH) +O7Q H8 H(CCCH) +O7Q H9 H(CCCH) +O7Q H10 H(C[5,5]C[5,5]C[5]N[5]) +O7Q H11 H(C[5,5]C[5,5]C[5]N[5]) +O7Q H12 H(NCC) +O7Q H14 H(CCHN) +O7Q H15 H(CCHN) +O7Q H16 H(CC[5]CH) +O7Q H17 H(CC[5]CH) +O7Q H18 H(N[5]C[5,5]C[5]) +O7Q H19 H(N[5]C[5,5]C[5]) +O7Q H13 H(C[6a]C[6a]2) +O7Q H20 H(C[6a]C[6a]2) +O7Q H21 H(C[6a]C[6a]2) +O7Q H22 H(CCHH) +O7Q H23 H(CCHH) +O7Q H24 H(CCHH) +O7Q H25 H(CCHH) +O7Q H26 H(CCHH) +O7Q H27 H(CCHH) +O7Q H28 H(CCHH) +O7Q H29 H(CCHH) +O7Q H30 H(CCHH) +O7Q H31 H(CCHH) +O7Q H32 H(CCHH) +O7Q H33 H(CCHH) +O7Q H34 H(CCHH) +O7Q H35 H(CCHH) +O7Q H36 H(CCHH) +O7Q H37 H(CCHH) +O7Q H38 H(CCHH) +O7Q H39 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +O7Q N5 FE1 SINGLE n 1.68 0.05 1.68 0.05 +O7Q FE1 N4 SINGLE n 1.68 0.05 1.68 0.05 +O7Q N7 FE1 SINGLE n 1.68 0.05 1.68 0.05 +O7Q N6 FE1 SINGLE n 1.68 0.05 1.68 0.05 +O7Q O2 C11 DOUBLE n 1.230 0.0143 1.230 0.0143 +O7Q N3 C11 SINGLE n 1.337 0.0100 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C20 O6 120.692 1.81 +O7Q N5 C21 C36 118.460 3.00 +O7Q N5 C21 O3 120.848 1.50 +O7Q C36 C21 O3 120.692 1.81 +O7Q C20 C23 C25 111.339 3.00 +O7Q C20 C23 C26 111.339 3.00 +O7Q C20 C23 N7 110.245 3.00 +O7Q C25 C23 C26 111.149 1.50 +O7Q C25 C23 N7 109.463 3.00 +O7Q C26 C23 N7 109.463 3.00 +O7Q C23 C25 H22 109.155 3.00 +O7Q C23 C25 H23 109.155 3.00 +O7Q C23 C25 H24 109.155 3.00 +O7Q H22 C25 H23 109.381 1.55 +O7Q H22 C25 H24 109.381 1.55 +O7Q H23 C25 H24 109.381 1.55 +O7Q C23 C26 H25 109.155 3.00 +O7Q C23 C26 H26 109.155 3.00 +O7Q C23 C26 H27 109.155 3.00 +O7Q H25 C26 H26 109.381 1.55 +O7Q H25 C26 H27 109.381 1.55 +O7Q H26 C26 H27 109.381 1.55 +O7Q C23 N7 C28 122.265 1.50 +O7Q N7 C28 C29 115.006 3.00 +O7Q N7 C28 O5 122.764 3.00 +O7Q C29 C28 O5 122.230 3.00 +O7Q C28 C29 C31 108.972 3.00 +O7Q C28 C29 C32 108.972 3.00 +O7Q C28 C29 C33 107.129 3.00 +O7Q C31 C29 C32 108.910 1.50 +O7Q C31 C29 C33 108.972 3.00 +O7Q C32 C29 C33 108.972 3.00 +O7Q C29 C31 H28 109.475 1.50 +O7Q C29 C31 H29 109.475 1.50 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109.28 10.64 +O7Q N5 FE1 N6 109.28 10.64 +O7Q N4 FE1 N7 109.28 10.64 +O7Q N4 FE1 N6 109.28 10.64 +O7Q N7 FE1 N6 109.28 10.64 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +O7Q sp3_sp3_1 C3 C4 S1 C5 60.000 10.0 3 +O7Q sp3_sp3_2 C2 C3 C4 S1 180.000 10.0 3 +O7Q sp2_sp2_1 O2 C11 N3 C10 0.000 5.0 2 +O7Q sp2_sp3_1 C11 N3 C10 C9 120.000 20.0 6 +O7Q sp2_sp2_2 O2 C11 C12 C13 0.000 5.0 2 +O7Q const_0 C11 C12 C13 C16 180.000 0.0 1 +O7Q const_1 C11 C12 C14 C15 180.000 0.0 1 +O7Q const_2 C12 C13 C16 C17 0.000 0.0 1 +O7Q const_3 C12 C14 C15 N5 180.000 0.0 1 +O7Q sp3_sp3_3 C2 C5 C6 C7 180.000 10.0 3 +O7Q sp3_sp3_4 C6 C5 S1 C4 180.000 10.0 3 +O7Q sp3_sp3_5 N1 C2 C5 C6 60.000 10.0 3 +O7Q const_4 N5 C15 C17 N4 0.000 0.0 1 +O7Q sp2_sp2_3 C14 C15 N5 C21 180.000 5.0 2 +O7Q const_5 C13 C16 C17 N4 180.000 0.0 1 +O7Q sp2_sp2_4 C16 C17 N4 C20 180.000 5.0 2 +O7Q sp2_sp2_5 C23 C20 N4 C17 180.000 5.0 2 +O7Q sp2_sp2_6 C36 C21 N5 C15 180.000 5.0 2 +O7Q sp2_sp3_2 N4 C20 C23 C25 120.000 20.0 6 +O7Q sp2_sp3_3 N5 C21 C36 N6 0.000 20.0 6 +O7Q sp3_sp3_6 C20 C23 C25 H22 180.000 10.0 3 +O7Q sp3_sp3_7 C20 C23 C26 H25 60.000 10.0 3 +O7Q sp2_sp3_4 C28 N7 C23 C20 120.000 20.0 6 +O7Q sp3_sp3_8 C5 C6 C7 C8 180.000 10.0 3 +O7Q sp3_sp3_9 C6 C7 C8 C9 180.000 10.0 3 +O7Q sp2_sp2_7 C29 C28 N7 C23 180.000 5.0 2 +O7Q sp2_sp3_5 N7 C28 C29 C31 120.000 20.0 6 +O7Q sp3_sp3_10 C28 C29 C31 H28 180.000 10.0 3 +O7Q sp3_sp3_11 C28 C29 C32 H31 60.000 10.0 3 +O7Q sp2_sp3_6 O4 C33 C29 C28 120.000 20.0 6 +O7Q sp2_sp2_8 C29 C33 N6 C36 180.000 5.0 2 +O7Q sp2_sp3_7 C33 N6 C36 C37 0.000 20.0 6 +O7Q sp3_sp3_12 C7 C8 C9 C10 180.000 10.0 3 +O7Q sp3_sp3_13 N6 C36 C37 H34 60.000 10.0 3 +O7Q sp3_sp3_14 N6 C36 C38 H37 180.000 10.0 3 +O7Q sp3_sp3_15 N3 C10 C9 C8 180.000 10.0 3 +O7Q sp2_sp2_9 O1 C1 N1 C2 180.000 5.0 1 +O7Q sp2_sp2_10 O1 C1 N2 C3 180.000 5.0 1 +O7Q sp2_sp3_8 C1 N1 C2 C5 120.000 20.0 6 +O7Q sp3_sp3_16 C5 C2 C3 N2 180.000 10.0 3 +O7Q sp2_sp3_9 C1 N2 C3 C2 0.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +O7Q chir_1 C5 S1 C2 C6 positive +O7Q chir_2 C2 N1 C5 C3 positive +O7Q chir_3 C3 N2 C4 C2 negative +O7Q chir_4 C23 N7 C20 C25 both +O7Q chir_5 C29 C33 C28 C31 both +O7Q chir_6 C36 N6 C21 C37 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +O7Q plan-11 FE1 0.060 +O7Q plan-11 N5 0.060 +O7Q plan-11 C15 0.060 +O7Q plan-11 C21 0.060 +O7Q plan-12 FE1 0.060 +O7Q plan-12 N4 0.060 +O7Q plan-12 C17 0.060 +O7Q plan-12 C20 0.060 +O7Q plan-13 FE1 0.060 +O7Q plan-13 N7 0.060 +O7Q plan-13 C23 0.060 +O7Q plan-13 C28 0.060 +O7Q plan-14 FE1 0.060 +O7Q plan-14 N6 0.060 +O7Q plan-14 C33 0.060 +O7Q plan-14 C36 0.060 +O7Q plan-1 C11 0.020 +O7Q plan-1 C12 0.020 +O7Q plan-1 C13 0.020 +O7Q plan-1 C14 0.020 +O7Q plan-1 C15 0.020 +O7Q plan-1 C16 0.020 +O7Q plan-1 C17 0.020 +O7Q plan-1 H13 0.020 +O7Q plan-1 H20 0.020 +O7Q plan-1 H21 0.020 +O7Q plan-1 N4 0.020 +O7Q plan-1 N5 0.020 +O7Q plan-2 C1 0.020 +O7Q plan-2 N1 0.020 +O7Q plan-2 N2 0.020 +O7Q plan-2 O1 0.020 +O7Q plan-3 C10 0.020 +O7Q plan-3 C11 0.020 +O7Q plan-3 H12 0.020 +O7Q plan-3 N3 0.020 +O7Q plan-4 C11 0.020 +O7Q plan-4 C12 0.020 +O7Q plan-4 N3 0.020 +O7Q plan-4 O2 0.020 +O7Q plan-5 C1 0.020 +O7Q plan-5 C2 0.020 +O7Q plan-5 H18 0.020 +O7Q plan-5 N1 0.020 +O7Q plan-6 C1 0.020 +O7Q plan-6 C3 0.020 +O7Q plan-6 H19 0.020 +O7Q plan-6 N2 0.020 +O7Q plan-7 C20 0.020 +O7Q plan-7 C23 0.020 +O7Q plan-7 N4 0.020 +O7Q plan-7 O6 0.020 +O7Q plan-8 C21 0.020 +O7Q plan-8 C36 0.020 +O7Q plan-8 N5 0.020 +O7Q plan-8 O3 0.020 +O7Q plan-9 C28 0.020 +O7Q plan-9 C29 0.020 +O7Q plan-9 N7 0.020 +O7Q plan-9 O5 0.020 +O7Q plan-10 C29 0.020 +O7Q plan-10 C33 0.020 +O7Q plan-10 N6 0.020 +O7Q plan-10 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +O7Q ring-1 C4 NO +O7Q ring-1 C5 NO +O7Q ring-1 C2 NO +O7Q ring-1 C3 NO +O7Q ring-1 S1 NO +O7Q ring-2 C1 NO +O7Q ring-2 C2 NO +O7Q ring-2 C3 NO +O7Q ring-2 N1 NO +O7Q ring-2 N2 NO +O7Q ring-3 C12 YES +O7Q ring-3 C13 YES +O7Q ring-3 C14 YES +O7Q ring-3 C15 YES +O7Q ring-3 C16 YES +O7Q ring-3 C17 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +O7Q acedrg 311 'dictionary generator' +O7Q 'acedrg_database' 12 'data source' +O7Q rdkit 2019.09.1 'Chemoinformatics tool' +O7Q servalcat 0.4.93 'optimization tool' +O7Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OBL.cif b/o/OBL.cif index 9dd0aaf8e0..ad238d6d9a 100644 --- a/o/OBL.cif +++ b/o/OBL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OBL OBL 5-Methoxybenzimidazolyl-norcobamide NON-POLYMER 173 89 . data_comp_OBL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,180 +20,180 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OBL CO CO CO CO 1.00 -7.715 -13.544 -9.529 -OBL C4 C4 C CR5 0 -7.495 -15.156 -7.093 -OBL C5 C5 C C 0 -6.468 -14.329 -6.575 -OBL C6 C6 C CR5 0 -5.913 -13.319 -7.386 -OBL C7 C7 C CT 0 -4.456 -12.910 -7.714 -OBL C8 C8 C CH1 0 -4.687 -11.377 -7.984 -OBL C9 C9 C CR5 0 -6.080 -11.449 -8.592 -OBL C10 C10 C C1 0 -6.569 -10.578 -9.551 -OBL C11 C11 C CR5 0 -7.678 -10.778 -10.362 -OBL C12 C12 C CT 0 -8.424 -9.727 -11.192 -OBL C13 C13 C CH1 0 -9.611 -10.592 -11.722 -OBL C14 C14 C CR5 0 -8.970 -11.978 -11.611 -OBL C15 C15 C C 0 -9.004 -13.051 -12.482 -OBL C16 C16 C CR5 0 -9.180 -14.359 -12.004 -OBL C17 C17 C CT 0 -10.036 -15.552 -12.484 -OBL C18 C18 C CH1 0 -9.992 -16.513 -11.225 -OBL C2 C2 C CT 0 -8.836 -17.045 -7.791 -OBL C1 C1 C CT 0 -9.068 -15.767 -8.787 -OBL C3 C3 C CH1 0 -8.285 -16.326 -6.491 -OBL C19 C19 C CH1 0 -8.854 -15.956 -10.310 -OBL C26 C26 C CH2 0 -7.731 -18.077 -8.255 -OBL C25 C25 C CH3 0 -10.146 -17.844 -7.597 -OBL C20 C20 C CH3 0 -10.219 -14.769 -8.547 -OBL N21 N21 N NRD5 -1 -7.898 -14.972 -8.334 -OBL N22 N22 N NRD5 0 -6.763 -12.537 -8.142 -OBL N23 N23 N NRD5 0 -8.220 -12.004 -10.488 -OBL N24 N24 N NRD5 0 -8.495 -14.660 -10.934 -OBL C27 C27 C C 0 -7.279 -19.179 -7.300 -OBL O28 O28 O O 0 -7.976 -20.190 -7.155 -OBL N29 N29 N NH2 0 -6.111 -19.058 -6.669 -OBL C30 C30 C CH2 0 -9.241 -15.910 -5.324 -OBL C31 C31 C CH2 0 -9.231 -16.814 -4.082 -OBL C32 C32 C C 0 -10.336 -16.494 -3.092 -OBL O34 O34 O O 0 -11.446 -17.020 -3.227 -OBL N33 N33 N NH2 0 -10.075 -15.652 -2.098 -OBL C35 C35 C CH3 0 -6.021 -14.475 -5.121 -OBL C36 C36 C CH3 0 -3.389 -13.186 -6.624 -OBL C37 C37 C CH2 0 -4.004 -13.629 -9.041 -OBL C38 C38 C C 0 -3.926 -15.148 -9.039 -OBL O39 O39 O O 0 -4.961 -15.799 -9.221 -OBL N40 N40 N NH2 0 -2.752 -15.749 -8.852 -OBL C41 C41 C CH2 0 -4.734 -10.350 -6.812 -OBL C42 C42 C CH2 0 -4.480 -8.867 -7.135 -OBL C43 C43 C C 0 -5.708 -7.997 -7.348 -OBL O44 O44 O O 0 -6.571 -7.926 -6.464 -OBL N45 N45 N NH2 0 -5.819 -7.307 -8.479 -OBL C46 C46 C CH3 0 -7.527 -9.235 -12.350 -OBL C47 C47 C CH3 0 -8.801 -8.505 -10.321 -OBL C48 C48 C CH2 0 -11.045 -10.608 -11.124 -OBL C49 C49 C CH2 0 -11.304 -11.041 -9.670 -OBL C50 C50 C C 0 -12.262 -10.134 -8.918 -OBL O51 O51 O O 0 -13.474 -10.206 -9.149 -OBL N52 N52 N NH2 0 -11.772 -9.282 -8.024 -OBL C53 C53 C CH3 0 -8.697 -12.811 -13.956 -OBL C54 C54 C CH3 0 -9.359 -16.167 -13.744 -OBL C55 C55 C CH2 0 -11.496 -15.151 -12.868 -OBL C56 C56 C CH2 0 -12.335 -14.308 -11.887 -OBL C57 C57 C C 0 -13.639 -13.771 -12.444 -OBL O58 O58 O O 0 -14.245 -14.376 -13.347 -OBL N59 N59 N NH1 0 -14.104 -12.631 -11.897 -OBL C60 C60 C CH2 0 -9.969 -18.051 -11.439 -OBL C61 C61 C C 0 -11.291 -18.633 -11.928 -OBL O63 O63 O O 0 -12.282 -18.633 -11.187 -OBL N62 N62 N NH2 0 -11.340 -19.145 -13.158 -OBL C1P C1P C CH2 0 -15.330 -11.931 -12.295 -OBL C2P C2P C CH2 0 -16.499 -12.222 -11.385 -OBL O3 O3 O O2 0 -16.111 -12.162 -10.012 -OBL O4 O4 O OP -1 -17.583 -14.022 -9.155 -OBL O5 O5 O O 0 -18.163 -11.567 -8.739 -OBL P P P P 0 -17.127 -12.632 -8.861 -OBL O2 O2 O O2 0 -16.257 -12.651 -7.504 -OBL C3R C3R C CH1 0 -14.991 -13.299 -7.396 -OBL C2R C2R C CH1 0 -14.047 -12.514 -6.468 -OBL O7R O7R O OH1 0 -14.732 -11.864 -5.413 -OBL C1R C1R C CH1 0 -13.119 -13.617 -5.975 -OBL O6R O6R O O2 0 -13.935 -14.786 -5.878 -OBL C4R C4R C CH1 0 -15.127 -14.653 -6.686 -OBL C5R C5R C CH2 0 -15.251 -15.885 -7.560 -OBL O8R O8R O OH1 0 -16.603 -16.162 -7.881 -OBL N1B N1B N NR5 0 -12.482 -13.352 -4.691 -OBL C8B C8B C CR56 0 -11.306 -12.649 -4.493 -OBL C2B C2B C CR15 0 -12.913 -13.727 -3.461 -OBL N3B N3B N NRD5 0 -12.121 -13.336 -2.491 -OBL C9B C9B C CR56 0 -11.086 -12.644 -3.108 -OBL C4B C4B C CR16 0 -9.966 -12.007 -2.569 -OBL C5B C5B C CR6 0 -9.082 -11.396 -3.443 -OBL C6B C6B C CR16 0 -9.318 -11.395 -4.831 -OBL C7B C7B C CR16 0 -10.418 -12.023 -5.366 -OBL C5M C5M C CH3 0 -6.752 -11.469 -2.797 -OBL O5M O5M O O 0 -7.958 -10.728 -3.004 -OBL H1 H1 H H 0 -4.048 -11.051 -8.672 -OBL H2 H2 H H 0 -6.103 -9.766 -9.663 -OBL H3 H3 H H 0 -9.719 -10.416 -12.694 -OBL H4 H4 H H 0 -10.823 -16.352 -10.708 -OBL H5 H5 H H 0 -7.582 -16.890 -6.103 -OBL H6 H6 H H 0 -8.082 -16.557 -10.418 -OBL H7 H7 H H 0 -8.055 -18.529 -9.073 -OBL H8 H8 H H 0 -6.926 -17.565 -8.523 -OBL H9 H9 H H 0 -10.884 -17.245 -7.390 -OBL H10 H10 H H 0 -10.041 -18.475 -6.862 -OBL H11 H11 H H 0 -10.360 -18.335 -8.409 -OBL H12 H12 H H 0 -10.244 -14.494 -7.618 -OBL H13 H13 H H 0 -11.074 -15.186 -8.760 -OBL H14 H14 H H 0 -10.107 -13.971 -9.095 -OBL H15 H15 H H 0 -5.834 -19.700 -6.123 -OBL H16 H16 H H 0 -5.606 -18.333 -6.780 -OBL H17 H17 H H 0 -10.161 -15.862 -5.658 -OBL H18 H18 H H 0 -9.004 -15.001 -5.036 -OBL H19 H19 H H 0 -8.376 -16.725 -3.638 -OBL H20 H20 H H 0 -9.326 -17.736 -4.363 -OBL H21 H21 H H 0 -10.715 -15.461 -1.514 -OBL H22 H22 H H 0 -9.277 -15.272 -2.001 -OBL H23 H23 H H 0 -5.573 -13.666 -4.832 -OBL H24 H24 H H 0 -5.412 -15.226 -5.045 -OBL H25 H25 H H 0 -6.786 -14.623 -4.547 -OBL H26 H26 H H 0 -3.658 -12.791 -5.779 -OBL H27 H27 H H 0 -2.533 -12.799 -6.897 -OBL H28 H28 H H 0 -3.280 -14.148 -6.500 -OBL H29 H29 H H 0 -4.614 -13.379 -9.752 -OBL H30 H30 H H 0 -3.130 -13.285 -9.291 -OBL H31 H31 H H 0 -2.703 -16.635 -8.854 -OBL H32 H32 H H 0 -2.012 -15.272 -8.721 -OBL H33 H33 H H 0 -4.071 -10.606 -6.142 -OBL H34 H34 H H 0 -5.616 -10.420 -6.376 -OBL H35 H35 H H 0 -3.921 -8.813 -7.924 -OBL H36 H36 H H 0 -3.973 -8.488 -6.403 -OBL H37 H37 H H 0 -6.533 -6.794 -8.603 -OBL H38 H38 H H 0 -5.205 -7.344 -9.122 -OBL H39 H39 H H 0 -8.027 -8.614 -12.918 -OBL H40 H40 H H 0 -7.234 -9.997 -12.887 -OBL H41 H41 H H 0 -6.740 -8.779 -11.989 -OBL H42 H42 H H 0 -7.997 -7.998 -10.088 -OBL H43 H43 H H 0 -9.228 -8.809 -9.499 -OBL H44 H44 H H 0 -9.419 -7.927 -10.811 -OBL H45 H45 H H 0 -11.586 -11.199 -11.696 -OBL H46 H46 H H 0 -11.420 -9.703 -11.236 -OBL H47 H47 H H 0 -10.462 -11.071 -9.193 -OBL H48 H48 H H 0 -11.669 -11.937 -9.676 -OBL H49 H49 H H 0 -12.330 -8.752 -7.583 -OBL H50 H50 H H 0 -10.902 -9.225 -7.851 -OBL H51 H51 H H 0 -8.355 -11.912 -14.084 -OBL H52 H52 H H 0 -9.508 -12.924 -14.476 -OBL H53 H53 H H 0 -8.031 -13.449 -14.255 -OBL H54 H54 H H 0 -9.356 -15.520 -14.469 -OBL H55 H55 H H 0 -9.849 -16.957 -14.038 -OBL H56 H56 H H 0 -8.438 -16.416 -13.534 -OBL H57 H57 H H 0 -11.997 -15.972 -13.048 -OBL H58 H58 H H 0 -11.461 -14.653 -13.710 -OBL H59 H59 H H 0 -11.800 -13.564 -11.581 -OBL H60 H60 H H 0 -12.542 -14.847 -11.110 -OBL H61 H61 H H 0 -13.664 -12.249 -11.246 -OBL H62 H62 H H 0 -9.754 -18.480 -10.595 -OBL H63 H63 H H 0 -9.259 -18.288 -12.060 -OBL H64 H64 H H 0 -12.100 -19.488 -13.463 -OBL H65 H65 H H 0 -10.621 -19.151 -13.680 -OBL H66 H66 H H 0 -15.562 -12.184 -13.212 -OBL H67 H67 H H 0 -15.152 -10.969 -12.290 -OBL H68 H68 H H 0 -16.855 -13.117 -11.586 -OBL H69 H69 H H 0 -17.214 -11.565 -11.550 -OBL H71 H71 H H 0 -14.572 -13.396 -8.285 -OBL H72 H72 H H 0 -13.534 -11.861 -7.002 -OBL H73 H73 H H 0 -14.216 -11.340 -5.004 -OBL H74 H74 H H 0 -12.412 -13.775 -6.656 -OBL H75 H75 H H 0 -15.913 -14.617 -6.085 -OBL H76 H76 H H 0 -14.738 -15.771 -8.388 -OBL H77 H77 H H 0 -14.872 -16.654 -7.086 -OBL H78 H78 H H 0 -16.635 -16.852 -8.370 -OBL H79 H79 H H 0 -13.700 -14.221 -3.329 -OBL H80 H80 H H 0 -9.813 -12.002 -1.633 -OBL H81 H81 H H 0 -8.704 -10.968 -5.402 -OBL H82 H82 H H 0 -10.561 -12.023 -6.296 -OBL H83 H83 H H 0 -6.934 -12.234 -2.227 -OBL H84 H84 H H 0 -6.092 -10.898 -2.372 -OBL H85 H85 H H 0 -6.412 -11.775 -3.652 +OBL CO CO CO CO 1.00 -7.404 -14.232 -10.755 +OBL C4 C4 C CR5 0 -6.337 -16.262 -8.870 +OBL C5 C5 C C 0 -5.006 -15.882 -9.103 +OBL C6 C6 C CR5 0 -4.686 -14.545 -9.462 +OBL C7 C7 C CT 0 -3.398 -13.694 -9.283 +OBL C8 C8 C CH1 0 -4.025 -12.252 -9.258 +OBL C9 C9 C CR5 0 -5.206 -12.501 -10.183 +OBL C10 C10 C C1 0 -5.752 -11.537 -10.999 +OBL C11 C11 C CR5 0 -6.912 -11.559 -11.780 +OBL C12 C12 C CT 0 -7.307 -10.447 -12.754 +OBL C13 C13 C CH1 0 -8.717 -10.945 -13.195 +OBL C14 C14 C CR5 0 -8.819 -12.387 -12.655 +OBL C15 C15 C C 0 -9.752 -13.424 -13.008 +OBL C16 C16 C CR5 0 -10.042 -14.545 -12.136 +OBL C17 C17 C CT 0 -11.252 -15.523 -12.031 +OBL C18 C18 C CH1 0 -10.928 -16.336 -10.711 +OBL C2 C2 C CT 0 -8.272 -17.653 -8.453 +OBL C1 C1 C CT 0 -8.700 -16.232 -9.158 +OBL C3 C3 C CH1 0 -6.853 -17.289 -7.857 +OBL C19 C19 C CH1 0 -9.388 -16.203 -10.547 +OBL C26 C26 C CH2 0 -8.032 -18.866 -9.440 +OBL C25 C25 C CH3 0 -9.308 -18.109 -7.400 +OBL C20 C20 C CH3 0 -9.226 -15.078 -8.287 +OBL N21 N21 N NRD5 -1 -7.355 -15.688 -9.474 +OBL N22 N22 N NRD5 1 -5.657 -13.763 -10.070 +OBL N23 N23 N NRD5 1 -7.780 -12.619 -11.776 +OBL N24 N24 N NRD5 1 -9.134 -14.919 -11.256 +OBL C27 C27 C C 0 -7.703 -20.246 -8.874 +OBL O28 O28 O O 0 -6.530 -20.546 -8.627 +OBL N29 N29 N NH2 0 -8.685 -21.132 -8.704 +OBL C30 C30 C CH2 0 -6.653 -16.795 -6.385 +OBL C31 C31 C CH2 0 -6.246 -17.851 -5.343 +OBL C32 C32 C C 0 -6.725 -17.550 -3.935 +OBL O34 O34 O O 0 -7.858 -17.904 -3.589 +OBL N33 N33 N NH2 0 -5.909 -16.909 -3.106 +OBL C35 C35 C CH3 0 -3.912 -16.917 -8.846 +OBL C36 C36 C CH3 0 -2.595 -14.012 -7.998 +OBL C37 C37 C CH2 0 -2.436 -13.729 -10.533 +OBL C38 C38 C C 0 -1.858 -15.054 -10.999 +OBL O39 O39 O O 0 -2.505 -15.737 -11.801 +OBL N40 N40 N NH2 0 -0.675 -15.456 -10.538 +OBL C41 C41 C CH2 0 -4.559 -11.626 -7.935 +OBL C42 C42 C CH2 0 -4.662 -10.093 -7.900 +OBL C43 C43 C C 0 -5.646 -9.565 -6.873 +OBL O44 O44 O O 0 -6.833 -9.415 -7.185 +OBL N45 N45 N NH2 0 -5.199 -9.275 -5.656 +OBL C46 C46 C CH3 0 -6.343 -10.464 -13.962 +OBL C47 C47 C CH3 0 -7.213 -9.049 -12.089 +OBL C48 C48 C CH2 0 -10.002 -10.107 -12.922 +OBL C49 C49 C CH2 0 -10.631 -10.077 -11.522 +OBL C50 C50 C C 0 -11.844 -9.168 -11.422 +OBL O51 O51 O O 0 -12.897 -9.495 -11.981 +OBL N52 N52 N NH2 0 -11.748 -8.042 -10.723 +OBL C53 C53 C CH3 0 -10.515 -13.308 -14.332 +OBL C54 C54 C CH3 0 -11.292 -16.437 -13.293 +OBL C55 C55 C CH2 0 -12.631 -14.800 -11.906 +OBL C56 C56 C CH2 0 -12.733 -13.548 -11.013 +OBL C57 C57 C C 0 -14.143 -13.128 -10.643 +OBL O58 O58 O O 0 -14.949 -13.963 -10.195 +OBL N59 N59 N NH1 0 -14.460 -11.825 -10.774 +OBL C60 C60 C CH2 0 -11.506 -17.767 -10.531 +OBL C61 C61 C C 0 -12.962 -17.827 -10.087 +OBL O63 O63 O O 0 -13.257 -17.629 -8.903 +OBL N62 N62 N NH2 0 -13.888 -18.098 -11.006 +OBL C1P C1P C CH2 0 -15.748 -11.233 -10.403 +OBL C2P C2P C CH2 0 -15.860 -10.922 -8.929 +OBL O3 O3 O O2 0 -14.986 -9.847 -8.584 +OBL O4 O4 O OP -1 -16.464 -8.879 -6.770 +OBL O5 O5 O O 0 -14.124 -7.965 -7.205 +OBL P P P P 0 -15.043 -9.139 -7.145 +OBL O2 O2 O O2 0 -14.488 -10.299 -6.176 +OBL C3R C3R C CH1 0 -13.101 -10.614 -6.053 +OBL C2R C2R C CH1 0 -12.663 -10.779 -4.587 +OBL O7R O7R O OH1 0 -13.354 -9.879 -3.741 +OBL C1R C1R C CH1 0 -12.971 -12.248 -4.311 +OBL O6R O6R O O2 0 -12.875 -12.920 -5.570 +OBL C4R C4R C CH1 0 -12.831 -11.991 -6.675 +OBL C5R C5R C CH2 0 -11.519 -12.183 -7.406 +OBL O8R O8R O OH1 0 -11.331 -11.279 -8.481 +OBL N1B N1B N NR5 0 -14.277 -12.518 -3.718 +OBL C8B C8B C CR56 0 -14.573 -12.482 -2.367 +OBL C2B C2B C CR15 0 -15.432 -12.850 -4.350 +OBL N3B N3B N NRD5 0 -16.440 -13.029 -3.531 +OBL C9B C9B C CR56 0 -15.932 -12.802 -2.258 +OBL C4B C4B C CR16 0 -16.553 -12.852 -1.008 +OBL C5B C5B C CR6 0 -15.795 -12.572 0.117 +OBL C6B C6B C CR16 0 -14.418 -12.250 -0.009 +OBL C7B C7B C CR16 0 -13.806 -12.202 -1.239 +OBL C5M C5M C CH3 0 -15.960 -12.368 2.568 +OBL O5M O5M O O 0 -16.530 -12.657 1.286 +OBL H1 H1 H H 0 -3.409 -11.602 -9.690 +OBL H2 H2 H H 0 -5.229 -10.754 -11.057 +OBL H3 H3 H H 0 -8.688 -11.081 -14.177 +OBL H4 H4 H H 0 -11.297 -15.812 -9.953 +OBL H5 H5 H H 0 -6.277 -18.075 -7.973 +OBL H6 H6 H H 0 -8.983 -16.921 -11.085 +OBL H7 H7 H H 0 -8.842 -18.978 -9.994 +OBL H8 H8 H H 0 -7.304 -18.622 -10.065 +OBL H9 H9 H H 0 -9.539 -17.372 -6.809 +OBL H10 H10 H H 0 -8.939 -18.832 -6.861 +OBL H11 H11 H H 0 -10.116 -18.423 -7.840 +OBL H12 H12 H H 0 -8.699 -14.999 -7.479 +OBL H13 H13 H H 0 -10.152 -15.248 -8.029 +OBL H14 H14 H H 0 -9.178 -14.229 -8.769 +OBL H15 H15 H H 0 -8.503 -21.938 -8.381 +OBL H16 H16 H H 0 -9.526 -20.924 -8.907 +OBL H17 H17 H H 0 -7.481 -16.365 -6.078 +OBL H18 H18 H H 0 -5.957 -16.099 -6.386 +OBL H19 H19 H H 0 -5.281 -17.922 -5.336 +OBL H20 H20 H H 0 -6.602 -18.712 -5.609 +OBL H21 H21 H H 0 -6.181 -16.733 -2.280 +OBL H22 H22 H H 0 -5.095 -16.648 -3.356 +OBL H23 H23 H H 0 -3.098 -16.664 -9.303 +OBL H24 H24 H H 0 -4.201 -17.783 -9.175 +OBL H25 H25 H H 0 -3.741 -16.975 -7.893 +OBL H26 H26 H H 0 -3.209 -14.180 -7.258 +OBL H27 H27 H H 0 -2.016 -13.256 -7.772 +OBL H28 H28 H H 0 -2.038 -14.800 -8.135 +OBL H29 H29 H H 0 -2.907 -13.353 -11.293 +OBL H30 H30 H H 0 -1.689 -13.134 -10.354 +OBL H31 H31 H H 0 -0.333 -16.229 -10.811 +OBL H32 H32 H H 0 -0.222 -14.959 -9.956 +OBL H33 H33 H H 0 -3.976 -11.894 -7.194 +OBL H34 H34 H H 0 -5.452 -12.001 -7.749 +OBL H35 H35 H H 0 -4.930 -9.771 -8.773 +OBL H36 H36 H H 0 -3.786 -9.728 -7.709 +OBL H37 H37 H H 0 -5.767 -8.962 -5.050 +OBL H38 H38 H H 0 -4.346 -9.387 -5.429 +OBL H39 H39 H H 0 -6.640 -9.819 -14.636 +OBL H40 H40 H H 0 -6.324 -11.358 -14.357 +OBL H41 H41 H H 0 -5.439 -10.229 -13.669 +OBL H42 H42 H H 0 -6.279 -8.828 -11.898 +OBL H43 H43 H H 0 -7.714 -9.052 -11.252 +OBL H44 H44 H H 0 -7.585 -8.370 -12.687 +OBL H45 H45 H H 0 -10.696 -10.428 -13.539 +OBL H46 H46 H H 0 -9.820 -9.176 -13.184 +OBL H47 H47 H H 0 -9.963 -9.787 -10.885 +OBL H48 H48 H H 0 -10.898 -10.974 -11.281 +OBL H49 H49 H H 0 -12.459 -7.515 -10.656 +OBL H50 H50 H H 0 -10.994 -7.796 -10.320 +OBL H51 H51 H H 0 -10.284 -12.491 -14.796 +OBL H52 H52 H H 0 -11.468 -13.311 -14.160 +OBL H53 H53 H H 0 -10.287 -14.060 -14.898 +OBL H54 H54 H H 0 -11.423 -15.905 -14.089 +OBL H55 H55 H H 0 -12.031 -17.072 -13.226 +OBL H56 H56 H H 0 -10.451 -16.928 -13.372 +OBL H57 H57 H H 0 -13.289 -15.448 -11.585 +OBL H58 H58 H H 0 -12.920 -14.534 -12.801 +OBL H59 H59 H H 0 -12.299 -12.816 -11.472 +OBL H60 H60 H H 0 -12.240 -13.700 -10.196 +OBL H61 H61 H H 0 -13.878 -11.259 -11.104 +OBL H62 H62 H H 0 -10.985 -18.229 -9.862 +OBL H63 H63 H H 0 -11.403 -18.273 -11.354 +OBL H64 H64 H H 0 -14.742 -18.147 -10.771 +OBL H65 H65 H H 0 -13.663 -18.226 -11.857 +OBL H66 H66 H H 0 -16.464 -11.850 -10.659 +OBL H67 H67 H H 0 -15.867 -10.407 -10.915 +OBL H68 H68 H H 0 -15.623 -11.719 -8.403 +OBL H69 H69 H H 0 -16.788 -10.673 -8.717 +OBL H71 H71 H H 0 -12.546 -9.916 -6.476 +OBL H72 H72 H H 0 -11.684 -10.627 -4.524 +OBL H73 H73 H H 0 -13.012 -9.877 -2.973 +OBL H74 H74 H H 0 -12.267 -12.614 -3.713 +OBL H75 H75 H H 0 -13.568 -12.209 -7.298 +OBL H76 H76 H H 0 -10.781 -12.083 -6.771 +OBL H77 H77 H H 0 -11.490 -13.096 -7.751 +OBL H78 H78 H H 0 -10.565 -11.419 -8.808 +OBL H79 H79 H H 0 -15.490 -12.939 -5.283 +OBL H80 H80 H H 0 -17.473 -13.068 -0.934 +OBL H81 H81 H H 0 -13.907 -12.063 0.757 +OBL H82 H82 H H 0 -12.893 -11.985 -1.308 +OBL H83 H83 H H 0 -15.227 -12.980 2.743 +OBL H84 H84 H H 0 -16.639 -12.472 3.253 +OBL H85 H85 H H 0 -15.629 -11.454 2.578 loop_ _chem_comp_acedrg.comp_id @@ -384,10 +383,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OBL N23 CO SING n 1.87 0.05 1.87 0.05 -OBL N24 CO SING n 1.87 0.05 1.87 0.05 -OBL CO N22 SING n 1.87 0.05 1.87 0.05 -OBL CO N21 SING n 1.87 0.05 1.87 0.05 +OBL N23 CO SINGLE n 1.93 0.04 1.93 0.04 +OBL N24 CO SINGLE n 1.93 0.04 1.93 0.04 +OBL CO N22 SINGLE n 1.93 0.04 1.93 0.04 +OBL CO N21 SINGLE n 1.93 0.04 1.93 0.04 OBL C12 C46 SINGLE n 1.536 0.0103 1.536 0.0103 OBL C15 C53 SINGLE n 1.518 0.0100 1.518 0.0100 OBL C13 C48 SINGLE n 1.544 0.0100 1.544 0.0100 @@ -576,344 +575,352 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OBL N21 C4 C5 123.194 3.00 -OBL N21 C4 C3 112.289 2.95 -OBL C5 C4 C3 124.518 3.00 -OBL C6 C5 C4 122.150 3.00 -OBL C6 C5 C35 118.925 1.50 -OBL C4 C5 C35 118.925 1.50 -OBL N22 C6 C7 112.181 1.50 -OBL N22 C6 C5 123.098 1.50 -OBL C7 C6 C5 124.721 3.00 -OBL C37 C7 C8 106.147 3.00 -OBL C37 C7 C6 111.549 3.00 -OBL C37 C7 C36 110.778 1.50 -OBL C8 C7 C6 103.889 3.00 -OBL C8 C7 C36 111.605 1.50 -OBL C6 C7 C36 110.864 1.70 -OBL C9 C8 C7 103.889 3.00 -OBL C9 C8 C41 111.549 3.00 -OBL C9 C8 H1 111.033 3.00 -OBL C7 C8 C41 114.479 1.67 -OBL C7 C8 H1 110.439 1.50 -OBL C41 C8 H1 109.515 1.50 -OBL C10 C9 N22 123.425 3.00 -OBL C10 C9 C8 123.392 3.00 -OBL N22 C9 C8 113.183 1.78 -OBL C11 C10 C9 124.283 3.00 -OBL C11 C10 H2 117.859 2.75 -OBL C9 C10 H2 117.859 2.75 -OBL C12 C11 N23 113.814 1.50 -OBL C12 C11 C10 122.652 2.57 -OBL N23 C11 C10 123.534 3.00 -OBL C46 C12 C13 112.404 3.00 -OBL C46 C12 C11 110.864 1.70 -OBL C46 C12 C47 109.315 1.50 -OBL C13 C12 C11 103.889 3.00 -OBL C13 C12 C47 112.404 3.00 -OBL C11 C12 C47 110.864 1.70 -OBL C48 C13 C12 115.886 3.00 -OBL C48 C13 C14 111.549 3.00 -OBL C48 C13 H3 109.515 1.50 -OBL C12 C13 C14 103.889 3.00 -OBL C12 C13 H3 110.273 1.50 -OBL C14 C13 H3 111.033 3.00 -OBL C13 C14 C15 124.895 3.00 -OBL C13 C14 N23 111.833 1.78 -OBL C15 C14 N23 123.272 1.50 -OBL C53 C15 C14 118.925 1.50 -OBL C53 C15 C16 118.925 1.50 -OBL C14 C15 C16 122.150 3.00 -OBL C15 C16 C17 124.518 3.00 -OBL C15 C16 N24 123.194 3.00 -OBL C17 C16 N24 112.289 2.95 -OBL C54 C17 C16 110.864 1.70 -OBL C54 C17 C55 109.774 1.50 -OBL C54 C17 C18 111.996 1.50 -OBL C16 C17 C55 111.549 3.00 -OBL C16 C17 C18 103.889 3.00 -OBL C55 C17 C18 110.822 1.50 -OBL C17 C18 C60 115.816 1.50 -OBL C17 C18 C19 104.595 3.00 -OBL C17 C18 H4 107.985 1.50 -OBL C60 C18 C19 114.226 3.00 -OBL C60 C18 H4 108.011 1.50 -OBL C19 C18 H4 107.700 2.40 -OBL C26 C2 C1 113.530 3.00 -OBL C26 C2 C3 107.144 1.50 -OBL C26 C2 C25 110.191 1.50 -OBL C1 C2 C3 104.595 3.00 -OBL C1 C2 C25 113.530 3.00 -OBL C3 C2 C25 114.132 1.50 -OBL C19 C1 N21 108.813 3.00 -OBL C19 C1 C2 114.334 3.00 -OBL C19 C1 C20 111.229 3.00 -OBL N21 C1 C2 104.755 3.00 -OBL N21 C1 C20 110.055 3.00 -OBL C2 C1 C20 113.530 3.00 -OBL C4 C3 C2 103.889 3.00 -OBL C4 C3 C30 111.549 3.00 -OBL C4 C3 H5 111.033 3.00 -OBL C2 C3 C30 118.950 1.50 -OBL C2 C3 H5 108.277 1.50 -OBL C30 C3 H5 109.515 1.50 -OBL N24 C19 C18 104.755 3.00 -OBL N24 C19 C1 108.813 3.00 -OBL N24 C19 H6 110.121 1.50 -OBL C18 C19 C1 114.334 3.00 -OBL C18 C19 H6 110.152 2.22 -OBL C1 C19 H6 108.123 1.50 -OBL C27 C26 C2 115.051 1.50 -OBL C27 C26 H7 108.462 1.50 -OBL C27 C26 H8 108.462 1.50 -OBL C2 C26 H7 108.507 1.50 -OBL C2 C26 H8 108.507 1.50 -OBL H7 C26 H8 107.490 1.50 -OBL C2 C25 H9 109.469 1.50 -OBL C2 C25 H10 109.469 1.50 -OBL C2 C25 H11 109.469 1.50 -OBL H9 C25 H10 109.332 1.58 -OBL H9 C25 H11 109.332 1.58 -OBL H10 C25 H11 109.332 1.58 -OBL C1 C20 H12 109.484 1.50 -OBL C1 C20 H13 109.484 1.50 -OBL C1 C20 H14 109.484 1.50 -OBL H12 C20 H13 109.496 2.13 -OBL H12 C20 H14 109.496 2.13 -OBL H13 C20 H14 109.496 2.13 -OBL C1 N21 C4 108.128 3.00 -OBL C9 N22 C6 108.742 1.50 -OBL C14 N23 C11 108.742 1.50 -OBL C16 N24 C19 108.128 3.00 -OBL N29 C27 C26 116.762 3.00 -OBL N29 C27 O28 122.063 1.50 -OBL C26 C27 O28 121.175 2.80 -OBL C27 N29 H15 119.975 1.50 -OBL C27 N29 H16 119.975 1.50 -OBL H15 N29 H16 120.050 3.00 -OBL C3 C30 C31 114.209 3.00 -OBL C3 C30 H17 108.813 1.50 -OBL C3 C30 H18 108.813 1.50 -OBL C31 C30 H17 108.703 1.50 -OBL C31 C30 H18 108.703 1.50 -OBL H17 C30 H18 107.711 1.50 -OBL C30 C31 C32 113.468 3.00 -OBL C30 C31 H19 108.869 1.50 -OBL C30 C31 H20 108.869 1.50 -OBL C32 C31 H19 108.867 1.50 -OBL C32 C31 H20 108.867 1.50 -OBL H19 C31 H20 107.930 1.50 -OBL C31 C32 O34 120.409 1.50 -OBL C31 C32 N33 117.063 2.62 -OBL O34 C32 N33 122.527 1.50 -OBL C32 N33 H21 119.917 2.87 -OBL C32 N33 H22 119.917 2.87 -OBL H21 N33 H22 120.165 3.00 -OBL C5 C35 H23 109.470 1.50 -OBL C5 C35 H24 109.470 1.50 -OBL C5 C35 H25 109.470 1.50 -OBL H23 C35 H24 109.470 1.50 -OBL H23 C35 H25 109.470 1.50 -OBL H24 C35 H25 109.470 1.50 -OBL C7 C36 H26 109.463 1.50 -OBL C7 C36 H27 109.463 1.50 -OBL C7 C36 H28 109.463 1.50 -OBL H26 C36 H27 109.332 1.58 -OBL H26 C36 H28 109.332 1.58 -OBL H27 C36 H28 109.332 1.58 -OBL C38 C37 C7 115.438 2.39 -OBL C38 C37 H29 108.462 1.50 -OBL C38 C37 H30 108.462 1.50 -OBL C7 C37 H29 108.418 1.50 -OBL C7 C37 H30 108.418 1.50 -OBL H29 C37 H30 107.490 1.50 -OBL N40 C38 C37 116.762 3.00 -OBL N40 C38 O39 122.063 1.50 -OBL C37 C38 O39 121.175 2.80 -OBL C38 N40 H31 119.975 1.50 -OBL C38 N40 H32 119.975 1.50 -OBL H31 N40 H32 120.050 3.00 -OBL C8 C41 C42 114.209 3.00 -OBL C8 C41 H33 108.813 1.50 -OBL C8 C41 H34 108.813 1.50 -OBL C42 C41 H33 108.703 1.50 -OBL C42 C41 H34 108.703 1.50 -OBL H33 C41 H34 107.711 1.50 -OBL C41 C42 C43 113.468 3.00 -OBL C41 C42 H35 108.869 1.50 -OBL C41 C42 H36 108.869 1.50 -OBL C43 C42 H35 108.867 1.50 -OBL C43 C42 H36 108.867 1.50 -OBL H35 C42 H36 107.930 1.50 -OBL C42 C43 O44 120.409 1.50 -OBL C42 C43 N45 117.063 2.62 -OBL O44 C43 N45 122.527 1.50 -OBL C43 N45 H37 119.917 2.87 -OBL C43 N45 H38 119.917 2.87 -OBL H37 N45 H38 120.165 3.00 -OBL C12 C46 H39 109.464 1.50 -OBL C12 C46 H40 109.464 1.50 -OBL C12 C46 H41 109.464 1.50 -OBL H39 C46 H40 109.332 1.58 -OBL H39 C46 H41 109.332 1.58 -OBL H40 C46 H41 109.332 1.58 -OBL C12 C47 H42 109.464 1.50 -OBL C12 C47 H43 109.464 1.50 -OBL C12 C47 H44 109.464 1.50 -OBL H42 C47 H43 109.332 1.58 -OBL H42 C47 H44 109.332 1.58 -OBL H43 C47 H44 109.332 1.58 -OBL C13 C48 C49 114.209 3.00 -OBL C13 C48 H45 108.813 1.50 -OBL C13 C48 H46 108.813 1.50 -OBL C49 C48 H45 108.703 1.50 -OBL C49 C48 H46 108.703 1.50 -OBL H45 C48 H46 107.711 1.50 -OBL C48 C49 C50 113.468 3.00 -OBL C48 C49 H47 108.869 1.50 -OBL C48 C49 H48 108.869 1.50 -OBL C50 C49 H47 108.867 1.50 -OBL C50 C49 H48 108.867 1.50 -OBL H47 C49 H48 107.930 1.50 -OBL O51 C50 C49 120.409 1.50 -OBL O51 C50 N52 122.527 1.50 -OBL C49 C50 N52 117.063 2.62 -OBL C50 N52 H49 119.917 2.87 -OBL C50 N52 H50 119.917 2.87 -OBL H49 N52 H50 120.165 3.00 -OBL C15 C53 H51 109.470 1.50 -OBL C15 C53 H52 109.470 1.50 -OBL C15 C53 H53 109.470 1.50 -OBL H51 C53 H52 109.470 1.50 -OBL H51 C53 H53 109.470 1.50 -OBL H52 C53 H53 109.470 1.50 -OBL C17 C54 H54 109.463 1.50 -OBL C17 C54 H55 109.463 1.50 -OBL C17 C54 H56 109.463 1.50 -OBL H54 C54 H55 109.332 1.58 -OBL H54 C54 H56 109.332 1.58 -OBL H55 C54 H56 109.332 1.58 -OBL C17 C55 C56 115.629 1.50 -OBL C17 C55 H57 108.531 1.50 -OBL C17 C55 H58 108.531 1.50 -OBL C56 C55 H57 108.376 1.50 -OBL C56 C55 H58 108.376 1.50 -OBL H57 C55 H58 107.571 1.50 -OBL C55 C56 C57 113.194 3.00 -OBL C55 C56 H59 109.494 1.50 -OBL C55 C56 H60 109.494 1.50 -OBL C57 C56 H59 109.407 1.50 -OBL C57 C56 H60 109.407 1.50 -OBL H59 C56 H60 107.930 1.50 -OBL O58 C57 C56 121.526 2.07 -OBL O58 C57 N59 122.032 1.50 -OBL C56 C57 N59 116.443 2.17 -OBL C57 N59 C1P 123.268 1.50 -OBL C57 N59 H61 118.444 3.00 -OBL C1P N59 H61 118.287 3.00 -OBL C18 C60 C61 112.782 3.00 -OBL C18 C60 H62 108.983 1.50 -OBL C18 C60 H63 108.983 1.50 -OBL C61 C60 H62 108.950 1.50 -OBL C61 C60 H63 108.950 1.50 -OBL H62 C60 H63 107.658 1.50 -OBL N62 C61 C60 116.858 1.50 -OBL N62 C61 O63 122.364 1.50 -OBL C60 C61 O63 120.779 1.50 -OBL C61 N62 H64 119.975 1.50 -OBL C61 N62 H65 119.975 1.50 -OBL H64 N62 H65 120.050 3.00 -OBL N59 C1P C2P 112.176 2.30 -OBL N59 C1P H66 108.581 1.50 -OBL N59 C1P H67 108.581 1.50 -OBL C2P C1P H66 109.243 1.50 -OBL C2P C1P H67 109.243 1.50 -OBL H66 C1P H67 108.339 3.00 -OBL C1P C2P O3 109.479 3.00 -OBL C1P C2P H68 109.671 2.16 -OBL C1P C2P H69 109.671 2.16 -OBL O3 C2P H68 109.451 1.50 -OBL O3 C2P H69 109.451 1.50 -OBL H68 C2P H69 108.575 3.00 -OBL C2P O3 P 119.008 2.40 -OBL O3 P O5 108.008 3.00 -OBL O3 P O4 108.008 3.00 -OBL O3 P O2 100.661 3.00 -OBL O5 P O4 118.304 1.50 -OBL O5 P O2 109.493 3.00 -OBL O4 P O2 109.493 3.00 -OBL P O2 C3R 121.082 1.50 -OBL C4R C3R O2 109.279 2.42 -OBL C4R C3R C2R 102.511 1.50 -OBL C4R C3R H71 110.726 2.46 -OBL O2 C3R C2R 111.755 2.80 -OBL O2 C3R H71 110.576 1.50 -OBL C2R C3R H71 110.368 2.92 -OBL C3R C2R C1R 101.348 1.50 -OBL C3R C2R O7R 112.059 3.00 -OBL C3R C2R H72 110.368 2.92 -OBL C1R C2R O7R 110.814 3.00 -OBL C1R C2R H72 110.342 1.91 -OBL O7R C2R H72 110.904 1.50 -OBL C2R O7R H73 109.217 3.00 -OBL O6R C1R C2R 106.114 1.65 -OBL O6R C1R N1B 108.593 1.50 -OBL O6R C1R H74 109.833 2.53 -OBL C2R C1R N1B 113.836 2.21 -OBL C2R C1R H74 109.222 1.50 -OBL N1B C1R H74 109.130 1.50 -OBL C4R O6R C1R 109.502 2.85 -OBL C5R C4R C3R 114.817 2.32 -OBL C5R C4R O6R 109.116 1.52 -OBL C5R C4R H75 108.980 1.50 -OBL C3R C4R O6R 105.543 1.50 -OBL C3R C4R H75 109.150 1.50 -OBL O6R C4R H75 109.120 1.50 -OBL O8R C5R C4R 111.425 3.00 -OBL O8R C5R H76 109.289 1.50 -OBL O8R C5R H77 109.289 1.50 -OBL C4R C5R H76 109.295 2.17 -OBL C4R C5R H77 109.295 2.17 -OBL H76 C5R H77 108.243 3.00 -OBL C5R O8R H78 109.004 3.00 -OBL C2B N1B C1R 126.845 3.00 -OBL C2B N1B C8B 106.414 1.50 -OBL C1R N1B C8B 126.742 3.00 -OBL N1B C8B C9B 106.420 1.50 -OBL N1B C8B C7B 132.098 1.74 -OBL C9B C8B C7B 121.482 1.50 -OBL N1B C2B N3B 112.636 1.50 -OBL N1B C2B H79 122.941 3.00 -OBL N3B C2B H79 124.423 1.50 -OBL C2B N3B C9B 105.259 1.50 -OBL N3B C9B C8B 109.271 3.00 -OBL N3B C9B C4B 130.558 3.00 -OBL C8B C9B C4B 120.171 1.50 -OBL C9B C4B C5B 117.844 1.50 -OBL C9B C4B H80 120.934 1.50 -OBL C5B C4B H80 121.222 1.50 -OBL C4B C5B C6B 121.494 1.50 -OBL C4B C5B O5M 122.328 3.00 -OBL C6B C5B O5M 116.184 3.00 -OBL C7B C6B C5B 121.040 1.50 -OBL C7B C6B H81 119.548 1.50 -OBL C5B C6B H81 119.413 1.50 -OBL C8B C7B C6B 117.963 1.50 -OBL C8B C7B H82 121.319 1.50 -OBL C6B C7B H82 120.718 1.50 -OBL O5M C5M H83 109.437 1.50 -OBL O5M C5M H84 109.437 1.50 -OBL O5M C5M H85 109.437 1.50 -OBL H83 C5M H84 109.501 1.55 -OBL H83 C5M H85 109.501 1.55 -OBL H84 C5M H85 109.501 1.55 -OBL C5B O5M C5M 117.328 1.50 -OBL N23 CO N24 90.065 6.121 -OBL N23 CO N21 180.0 9.02 -OBL N23 CO N22 90.065 6.121 -OBL N24 CO N21 90.065 6.121 -OBL N24 CO N22 180.0 9.02 -OBL N21 CO N22 90.065 6.121 +OBL CO N23 C14 125.6290 5.0 +OBL CO N23 C11 125.6290 5.0 +OBL CO N24 C16 125.9360 5.0 +OBL CO N24 C19 125.9360 5.0 +OBL CO N22 C9 125.6290 5.0 +OBL CO N22 C6 125.6290 5.0 +OBL CO N21 C1 125.9360 5.0 +OBL CO N21 C4 125.9360 5.0 +OBL N21 C4 C5 123.194 3.00 +OBL N21 C4 C3 112.289 2.95 +OBL C5 C4 C3 124.518 3.00 +OBL C6 C5 C4 122.150 3.00 +OBL C6 C5 C35 118.925 1.50 +OBL C4 C5 C35 118.925 1.50 +OBL N22 C6 C7 112.181 1.50 +OBL N22 C6 C5 123.098 1.50 +OBL C7 C6 C5 124.721 3.00 +OBL C37 C7 C8 106.147 3.00 +OBL C37 C7 C6 111.549 3.00 +OBL C37 C7 C36 110.778 1.50 +OBL C8 C7 C6 103.889 3.00 +OBL C8 C7 C36 111.605 1.50 +OBL C6 C7 C36 110.864 1.70 +OBL C9 C8 C7 103.889 3.00 +OBL C9 C8 C41 111.549 3.00 +OBL C9 C8 H1 111.033 3.00 +OBL C7 C8 C41 114.479 1.67 +OBL C7 C8 H1 110.439 1.50 +OBL C41 C8 H1 109.515 1.50 +OBL C10 C9 N22 123.425 3.00 +OBL C10 C9 C8 123.392 3.00 +OBL N22 C9 C8 113.183 1.78 +OBL C11 C10 C9 124.283 3.00 +OBL C11 C10 H2 117.859 2.75 +OBL C9 C10 H2 117.859 2.75 +OBL C12 C11 N23 113.814 1.50 +OBL C12 C11 C10 122.652 2.57 +OBL N23 C11 C10 123.534 3.00 +OBL C46 C12 C13 112.404 3.00 +OBL C46 C12 C11 110.864 1.70 +OBL C46 C12 C47 109.315 1.50 +OBL C13 C12 C11 103.889 3.00 +OBL C13 C12 C47 112.404 3.00 +OBL C11 C12 C47 110.864 1.70 +OBL C48 C13 C12 115.886 3.00 +OBL C48 C13 C14 111.549 3.00 +OBL C48 C13 H3 109.515 1.50 +OBL C12 C13 C14 103.889 3.00 +OBL C12 C13 H3 110.273 1.50 +OBL C14 C13 H3 111.033 3.00 +OBL C13 C14 C15 124.895 3.00 +OBL C13 C14 N23 111.833 1.78 +OBL C15 C14 N23 123.272 1.50 +OBL C53 C15 C14 118.925 1.50 +OBL C53 C15 C16 118.925 1.50 +OBL C14 C15 C16 122.150 3.00 +OBL C15 C16 C17 124.518 3.00 +OBL C15 C16 N24 123.194 3.00 +OBL C17 C16 N24 112.289 2.95 +OBL C54 C17 C16 110.864 1.70 +OBL C54 C17 C55 109.774 1.50 +OBL C54 C17 C18 111.996 1.50 +OBL C16 C17 C55 111.549 3.00 +OBL C16 C17 C18 103.889 3.00 +OBL C55 C17 C18 110.822 1.50 +OBL C17 C18 C60 115.816 1.50 +OBL C17 C18 C19 104.595 3.00 +OBL C17 C18 H4 107.985 1.50 +OBL C60 C18 C19 114.226 3.00 +OBL C60 C18 H4 108.011 1.50 +OBL C19 C18 H4 107.700 2.40 +OBL C26 C2 C1 113.530 3.00 +OBL C26 C2 C3 107.144 1.50 +OBL C26 C2 C25 110.191 1.50 +OBL C1 C2 C3 104.595 3.00 +OBL C1 C2 C25 113.530 3.00 +OBL C3 C2 C25 114.132 1.50 +OBL C19 C1 N21 108.813 3.00 +OBL C19 C1 C2 114.334 3.00 +OBL C19 C1 C20 111.229 3.00 +OBL N21 C1 C2 104.755 3.00 +OBL N21 C1 C20 110.055 3.00 +OBL C2 C1 C20 113.530 3.00 +OBL C4 C3 C2 103.889 3.00 +OBL C4 C3 C30 111.549 3.00 +OBL C4 C3 H5 111.033 3.00 +OBL C2 C3 C30 118.950 1.50 +OBL C2 C3 H5 108.277 1.50 +OBL C30 C3 H5 109.515 1.50 +OBL N24 C19 C18 104.755 3.00 +OBL N24 C19 C1 108.813 3.00 +OBL N24 C19 H6 110.121 1.50 +OBL C18 C19 C1 114.334 3.00 +OBL C18 C19 H6 110.152 2.22 +OBL C1 C19 H6 108.123 1.50 +OBL C27 C26 C2 115.051 1.50 +OBL C27 C26 H7 108.462 1.50 +OBL C27 C26 H8 108.462 1.50 +OBL C2 C26 H7 108.507 1.50 +OBL C2 C26 H8 108.507 1.50 +OBL H7 C26 H8 107.490 1.50 +OBL C2 C25 H9 109.469 1.50 +OBL C2 C25 H10 109.469 1.50 +OBL C2 C25 H11 109.469 1.50 +OBL H9 C25 H10 109.332 1.58 +OBL H9 C25 H11 109.332 1.58 +OBL H10 C25 H11 109.332 1.58 +OBL C1 C20 H12 109.484 1.50 +OBL C1 C20 H13 109.484 1.50 +OBL C1 C20 H14 109.484 1.50 +OBL H12 C20 H13 109.496 2.13 +OBL H12 C20 H14 109.496 2.13 +OBL H13 C20 H14 109.496 2.13 +OBL C1 N21 C4 108.128 3.00 +OBL C9 N22 C6 108.742 1.50 +OBL C14 N23 C11 108.742 1.50 +OBL C16 N24 C19 108.128 3.00 +OBL N29 C27 C26 116.762 3.00 +OBL N29 C27 O28 122.063 1.50 +OBL C26 C27 O28 121.175 2.80 +OBL C27 N29 H15 119.975 1.50 +OBL C27 N29 H16 119.975 1.50 +OBL H15 N29 H16 120.050 3.00 +OBL C3 C30 C31 114.209 3.00 +OBL C3 C30 H17 108.813 1.50 +OBL C3 C30 H18 108.813 1.50 +OBL C31 C30 H17 108.703 1.50 +OBL C31 C30 H18 108.703 1.50 +OBL H17 C30 H18 107.711 1.50 +OBL C30 C31 C32 113.468 3.00 +OBL C30 C31 H19 108.869 1.50 +OBL C30 C31 H20 108.869 1.50 +OBL C32 C31 H19 108.867 1.50 +OBL C32 C31 H20 108.867 1.50 +OBL H19 C31 H20 107.930 1.50 +OBL C31 C32 O34 120.409 1.50 +OBL C31 C32 N33 117.063 2.62 +OBL O34 C32 N33 122.527 1.50 +OBL C32 N33 H21 119.917 2.87 +OBL C32 N33 H22 119.917 2.87 +OBL H21 N33 H22 120.165 3.00 +OBL C5 C35 H23 109.470 1.50 +OBL C5 C35 H24 109.470 1.50 +OBL C5 C35 H25 109.470 1.50 +OBL H23 C35 H24 109.470 1.50 +OBL H23 C35 H25 109.470 1.50 +OBL H24 C35 H25 109.470 1.50 +OBL C7 C36 H26 109.463 1.50 +OBL C7 C36 H27 109.463 1.50 +OBL C7 C36 H28 109.463 1.50 +OBL H26 C36 H27 109.332 1.58 +OBL H26 C36 H28 109.332 1.58 +OBL H27 C36 H28 109.332 1.58 +OBL C38 C37 C7 115.438 2.39 +OBL C38 C37 H29 108.462 1.50 +OBL C38 C37 H30 108.462 1.50 +OBL C7 C37 H29 108.418 1.50 +OBL C7 C37 H30 108.418 1.50 +OBL H29 C37 H30 107.490 1.50 +OBL N40 C38 C37 116.762 3.00 +OBL N40 C38 O39 122.063 1.50 +OBL C37 C38 O39 121.175 2.80 +OBL C38 N40 H31 119.975 1.50 +OBL C38 N40 H32 119.975 1.50 +OBL H31 N40 H32 120.050 3.00 +OBL C8 C41 C42 114.209 3.00 +OBL C8 C41 H33 108.813 1.50 +OBL C8 C41 H34 108.813 1.50 +OBL C42 C41 H33 108.703 1.50 +OBL C42 C41 H34 108.703 1.50 +OBL H33 C41 H34 107.711 1.50 +OBL C41 C42 C43 113.468 3.00 +OBL C41 C42 H35 108.869 1.50 +OBL C41 C42 H36 108.869 1.50 +OBL C43 C42 H35 108.867 1.50 +OBL C43 C42 H36 108.867 1.50 +OBL H35 C42 H36 107.930 1.50 +OBL C42 C43 O44 120.409 1.50 +OBL C42 C43 N45 117.063 2.62 +OBL O44 C43 N45 122.527 1.50 +OBL C43 N45 H37 119.917 2.87 +OBL C43 N45 H38 119.917 2.87 +OBL H37 N45 H38 120.165 3.00 +OBL C12 C46 H39 109.464 1.50 +OBL C12 C46 H40 109.464 1.50 +OBL C12 C46 H41 109.464 1.50 +OBL H39 C46 H40 109.332 1.58 +OBL H39 C46 H41 109.332 1.58 +OBL H40 C46 H41 109.332 1.58 +OBL C12 C47 H42 109.464 1.50 +OBL C12 C47 H43 109.464 1.50 +OBL C12 C47 H44 109.464 1.50 +OBL H42 C47 H43 109.332 1.58 +OBL H42 C47 H44 109.332 1.58 +OBL H43 C47 H44 109.332 1.58 +OBL C13 C48 C49 114.209 3.00 +OBL C13 C48 H45 108.813 1.50 +OBL C13 C48 H46 108.813 1.50 +OBL C49 C48 H45 108.703 1.50 +OBL C49 C48 H46 108.703 1.50 +OBL H45 C48 H46 107.711 1.50 +OBL C48 C49 C50 113.468 3.00 +OBL C48 C49 H47 108.869 1.50 +OBL C48 C49 H48 108.869 1.50 +OBL C50 C49 H47 108.867 1.50 +OBL C50 C49 H48 108.867 1.50 +OBL H47 C49 H48 107.930 1.50 +OBL O51 C50 C49 120.409 1.50 +OBL O51 C50 N52 122.527 1.50 +OBL C49 C50 N52 117.063 2.62 +OBL C50 N52 H49 119.917 2.87 +OBL C50 N52 H50 119.917 2.87 +OBL H49 N52 H50 120.165 3.00 +OBL C15 C53 H51 109.470 1.50 +OBL C15 C53 H52 109.470 1.50 +OBL C15 C53 H53 109.470 1.50 +OBL H51 C53 H52 109.470 1.50 +OBL H51 C53 H53 109.470 1.50 +OBL H52 C53 H53 109.470 1.50 +OBL C17 C54 H54 109.463 1.50 +OBL C17 C54 H55 109.463 1.50 +OBL C17 C54 H56 109.463 1.50 +OBL H54 C54 H55 109.332 1.58 +OBL H54 C54 H56 109.332 1.58 +OBL H55 C54 H56 109.332 1.58 +OBL C17 C55 C56 115.629 1.50 +OBL C17 C55 H57 108.531 1.50 +OBL C17 C55 H58 108.531 1.50 +OBL C56 C55 H57 108.376 1.50 +OBL C56 C55 H58 108.376 1.50 +OBL H57 C55 H58 107.571 1.50 +OBL C55 C56 C57 113.194 3.00 +OBL C55 C56 H59 109.494 1.50 +OBL C55 C56 H60 109.494 1.50 +OBL C57 C56 H59 109.407 1.50 +OBL C57 C56 H60 109.407 1.50 +OBL H59 C56 H60 107.930 1.50 +OBL O58 C57 C56 121.526 2.07 +OBL O58 C57 N59 122.032 1.50 +OBL C56 C57 N59 116.443 2.17 +OBL C57 N59 C1P 123.268 1.50 +OBL C57 N59 H61 118.444 3.00 +OBL C1P N59 H61 118.287 3.00 +OBL C18 C60 C61 112.782 3.00 +OBL C18 C60 H62 108.983 1.50 +OBL C18 C60 H63 108.983 1.50 +OBL C61 C60 H62 108.950 1.50 +OBL C61 C60 H63 108.950 1.50 +OBL H62 C60 H63 107.658 1.50 +OBL N62 C61 C60 116.858 1.50 +OBL N62 C61 O63 122.364 1.50 +OBL C60 C61 O63 120.779 1.50 +OBL C61 N62 H64 119.975 1.50 +OBL C61 N62 H65 119.975 1.50 +OBL H64 N62 H65 120.050 3.00 +OBL N59 C1P C2P 112.176 2.30 +OBL N59 C1P H66 108.581 1.50 +OBL N59 C1P H67 108.581 1.50 +OBL C2P C1P H66 109.243 1.50 +OBL C2P C1P H67 109.243 1.50 +OBL H66 C1P H67 108.339 3.00 +OBL C1P C2P O3 109.479 3.00 +OBL C1P C2P H68 109.671 2.16 +OBL C1P C2P H69 109.671 2.16 +OBL O3 C2P H68 109.451 1.50 +OBL O3 C2P H69 109.451 1.50 +OBL H68 C2P H69 108.575 3.00 +OBL C2P O3 P 119.008 2.40 +OBL O3 P O5 108.008 3.00 +OBL O3 P O4 108.008 3.00 +OBL O3 P O2 100.661 3.00 +OBL O5 P O4 118.304 1.50 +OBL O5 P O2 109.493 3.00 +OBL O4 P O2 109.493 3.00 +OBL P O2 C3R 121.082 1.50 +OBL C4R C3R O2 109.279 2.42 +OBL C4R C3R C2R 102.511 1.50 +OBL C4R C3R H71 110.726 2.46 +OBL O2 C3R C2R 111.755 2.80 +OBL O2 C3R H71 110.576 1.50 +OBL C2R C3R H71 110.368 2.92 +OBL C3R C2R C1R 101.348 1.50 +OBL C3R C2R O7R 112.059 3.00 +OBL C3R C2R H72 110.368 2.92 +OBL C1R C2R O7R 110.814 3.00 +OBL C1R C2R H72 110.342 1.91 +OBL O7R C2R H72 110.904 1.50 +OBL C2R O7R H73 109.217 3.00 +OBL O6R C1R C2R 106.114 1.65 +OBL O6R C1R N1B 108.593 1.50 +OBL O6R C1R H74 109.833 2.53 +OBL C2R C1R N1B 113.836 2.21 +OBL C2R C1R H74 109.222 1.50 +OBL N1B C1R H74 109.130 1.50 +OBL C4R O6R C1R 109.502 2.85 +OBL C5R C4R C3R 114.817 2.32 +OBL C5R C4R O6R 109.116 1.52 +OBL C5R C4R H75 108.980 1.50 +OBL C3R C4R O6R 105.543 1.50 +OBL C3R C4R H75 109.150 1.50 +OBL O6R C4R H75 109.120 1.50 +OBL O8R C5R C4R 111.425 3.00 +OBL O8R C5R H76 109.289 1.50 +OBL O8R C5R H77 109.289 1.50 +OBL C4R C5R H76 109.295 2.17 +OBL C4R C5R H77 109.295 2.17 +OBL H76 C5R H77 108.243 3.00 +OBL C5R O8R H78 109.004 3.00 +OBL C2B N1B C1R 126.845 3.00 +OBL C2B N1B C8B 106.414 1.50 +OBL C1R N1B C8B 126.742 3.00 +OBL N1B C8B C9B 106.420 1.50 +OBL N1B C8B C7B 132.098 1.74 +OBL C9B C8B C7B 121.482 1.50 +OBL N1B C2B N3B 112.636 1.50 +OBL N1B C2B H79 122.941 3.00 +OBL N3B C2B H79 124.423 1.50 +OBL C2B N3B C9B 105.259 1.50 +OBL N3B C9B C8B 109.271 3.00 +OBL N3B C9B C4B 130.558 3.00 +OBL C8B C9B C4B 120.171 1.50 +OBL C9B C4B C5B 117.844 1.50 +OBL C9B C4B H80 120.934 1.50 +OBL C5B C4B H80 121.222 1.50 +OBL C4B C5B C6B 121.494 1.50 +OBL C4B C5B O5M 122.328 3.00 +OBL C6B C5B O5M 116.184 3.00 +OBL C7B C6B C5B 121.040 1.50 +OBL C7B C6B H81 119.548 1.50 +OBL C5B C6B H81 119.413 1.50 +OBL C8B C7B C6B 117.963 1.50 +OBL C8B C7B H82 121.319 1.50 +OBL C6B C7B H82 120.718 1.50 +OBL O5M C5M H83 109.437 1.50 +OBL O5M C5M H84 109.437 1.50 +OBL O5M C5M H85 109.437 1.50 +OBL H83 C5M H84 109.501 1.55 +OBL H83 C5M H85 109.501 1.55 +OBL H84 C5M H85 109.501 1.55 +OBL C5B O5M C5M 117.328 1.50 +OBL N23 CO N24 89.62 5.86 +OBL N23 CO N21 180.0 11.69 +OBL N23 CO N22 89.62 5.86 +OBL N24 CO N21 89.62 5.86 +OBL N24 CO N22 180.0 11.69 +OBL N21 CO N22 89.62 5.86 loop_ _chem_comp_tor.comp_id @@ -925,114 +932,93 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OBL sp2_sp2_81 C3 C4 C5 C6 180.000 5.0 2 -OBL sp2_sp2_84 N21 C4 C5 C35 180.000 5.0 2 -OBL sp2_sp3_89 C5 C4 C3 C30 -60.000 20.0 6 -OBL sp2_sp2_3 C3 C4 N21 C1 0.000 5.0 1 -OBL sp2_sp2_37 C13 C14 C15 C16 180.000 5.0 2 -OBL sp2_sp2_40 N23 C14 C15 C53 180.000 5.0 2 -OBL sp2_sp2_1 C13 C14 N23 C11 0.000 5.0 1 -OBL sp2_sp2_41 C14 C15 C16 C17 180.000 5.0 2 -OBL sp2_sp2_44 C53 C15 C16 N24 180.000 5.0 2 -OBL sp2_sp3_31 C14 C15 C53 H51 0.000 20.0 6 -OBL sp2_sp3_17 C15 C16 C17 C54 -60.000 20.0 6 -OBL sp2_sp2_51 C17 C16 N24 C19 0.000 5.0 1 -OBL sp3_sp3_14 C54 C17 C18 C60 -60.000 10.0 3 -OBL sp3_sp3_100 C55 C17 C54 H54 60.000 10.0 3 -OBL sp3_sp3_124 C54 C17 C55 C56 180.000 10.0 3 -OBL sp3_sp3_22 C60 C18 C19 N24 -60.000 10.0 3 -OBL sp3_sp3_151 C17 C18 C60 C61 180.000 10.0 3 -OBL sp3_sp3_35 C20 C1 C2 C26 -60.000 10.0 3 -OBL sp3_sp3_41 C26 C2 C3 C30 -60.000 10.0 3 -OBL sp3_sp3_184 C25 C2 C26 C27 -60.000 10.0 3 -OBL sp3_sp3_220 C26 C2 C25 H9 180.000 10.0 3 -OBL sp3_sp3_166 C20 C1 C19 N24 -60.000 10.0 3 -OBL sp3_sp3_205 C19 C1 C20 H12 180.000 10.0 3 -OBL sp2_sp3_24 C4 N21 C1 C20 -120.000 20.0 6 -OBL sp3_sp3_241 C4 C3 C30 C31 180.000 10.0 3 -OBL sp2_sp3_19 C16 N24 C19 C18 0.000 20.0 6 -OBL sp2_sp3_68 N29 C27 C26 C2 120.000 20.0 6 -OBL sp2_sp2_77 C35 C5 C6 C7 180.000 5.0 2 -OBL sp2_sp2_80 C4 C5 C6 N22 180.000 5.0 2 -OBL sp2_sp3_79 C6 C5 C35 H23 0.000 20.0 6 -OBL sp2_sp2_73 C26 C27 N29 H15 180.000 5.0 2 -OBL sp2_sp2_76 O28 C27 N29 H16 180.000 5.0 2 -OBL sp3_sp3_262 C3 C30 C31 C32 180.000 10.0 3 -OBL sp2_sp2_33 C7 C6 N22 C9 0.000 5.0 1 -OBL sp2_sp3_77 C5 C6 C7 C37 -60.000 20.0 6 -OBL sp2_sp3_98 O34 C32 C31 C30 120.000 20.0 6 -OBL sp2_sp2_89 C31 C32 N33 H21 180.000 5.0 2 -OBL sp2_sp2_92 O34 C32 N33 H22 180.000 5.0 2 -OBL sp2_sp3_44 N40 C38 C37 C7 120.000 20.0 6 -OBL sp2_sp2_61 C37 C38 N40 H31 180.000 5.0 2 -OBL sp2_sp2_64 O39 C38 N40 H32 180.000 5.0 2 -OBL sp3_sp3_196 H26 C36 C7 C37 180.000 10.0 3 -OBL sp3_sp3_144 C38 C37 C7 C36 60.000 10.0 3 -OBL sp3_sp3_74 C37 C7 C8 C41 -60.000 10.0 3 -OBL sp3_sp3_232 C8 C41 C42 C43 180.000 10.0 3 -OBL sp2_sp3_92 O44 C43 C42 C41 120.000 20.0 6 -OBL sp2_sp2_85 C42 C43 N45 H37 180.000 5.0 2 -OBL sp2_sp2_88 O44 C43 N45 H38 180.000 5.0 2 -OBL sp3_sp3_106 C13 C48 C49 C50 180.000 10.0 3 -OBL sp2_sp3_38 O51 C50 C49 C48 120.000 20.0 6 -OBL sp2_sp2_53 C49 C50 N52 H49 180.000 5.0 2 -OBL sp2_sp2_56 O51 C50 N52 H50 180.000 5.0 2 -OBL sp3_sp3_187 C42 C41 C8 C9 180.000 10.0 3 -OBL sp2_sp3_29 C10 C9 C8 C41 -60.000 20.0 6 -OBL sp3_sp3_133 C17 C55 C56 C57 180.000 10.0 3 -OBL sp2_sp3_56 O58 C57 C56 C55 120.000 20.0 6 -OBL sp2_sp2_69 C56 C57 N59 C1P 180.000 5.0 2 -OBL sp2_sp2_72 O58 C57 N59 H61 180.000 5.0 2 -OBL sp2_sp3_62 C57 N59 C1P C2P 120.000 20.0 6 -OBL sp2_sp3_50 N62 C61 C60 C18 120.000 20.0 6 -OBL sp2_sp2_35 C8 C9 N22 C6 0.000 5.0 1 -OBL sp2_sp2_57 C11 C10 C9 C8 180.000 5.0 2 -OBL sp2_sp2_60 H2 C10 C9 N22 180.000 5.0 2 -OBL sp2_sp2_65 C60 C61 N62 H64 180.000 5.0 2 -OBL sp2_sp2_68 O63 C61 N62 H65 180.000 5.0 2 -OBL sp3_sp3_169 N59 C1P C2P O3 180.000 10.0 3 -OBL sp3_sp3_214 C1P C2P O3 P 180.000 10.0 3 -OBL sp3_sp3_231 C2P O3 P O5 60.000 10.0 3 -OBL sp3_sp3_260 C3R O2 P O3 -60.000 10.0 3 -OBL sp3_sp3_271 C4R C3R O2 P 180.000 10.0 3 -OBL sp2_sp2_47 C9 C10 C11 C12 180.000 5.0 2 -OBL sp2_sp2_50 H2 C10 C11 N23 180.000 5.0 2 -OBL sp3_sp3_278 O7R C2R C3R O2 180.000 10.0 3 -OBL sp3_sp3_50 O2 C3R C4R C5R 60.000 10.0 3 -OBL sp3_sp3_283 C3R C2R O7R H73 180.000 10.0 3 -OBL sp3_sp3_62 O6R C1R C2R O7R 60.000 10.0 3 -OBL sp3_sp3_58 C2R C1R O6R C4R 60.000 10.0 3 -OBL sp2_sp3_103 C2B N1B C1R O6R 150.000 20.0 6 -OBL sp3_sp3_56 C5R C4R O6R C1R 180.000 10.0 3 -OBL sp3_sp3_250 C3R C4R C5R O8R 180.000 10.0 3 -OBL sp3_sp3_217 C4R C5R O8R H78 180.000 10.0 3 -OBL const_93 C9B C8B N1B C2B 0.000 0.0 1 -OBL const_96 C7B C8B N1B C1R 0.000 0.0 1 -OBL const_sp2_sp2_5 N3B C2B N1B C8B 0.000 0.0 1 -OBL const_sp2_sp2_8 H79 C2B N1B C1R 0.000 0.0 1 -OBL const_13 N1B C8B C9B N3B 0.000 0.0 1 -OBL const_16 C7B C8B C9B C4B 0.000 0.0 1 -OBL const_97 C6B C7B C8B C9B 0.000 0.0 1 -OBL const_100 H82 C7B C8B N1B 0.000 0.0 1 -OBL sp2_sp2_45 C12 C11 N23 C14 0.000 5.0 1 -OBL sp2_sp3_6 C10 C11 C12 C46 60.000 20.0 6 -OBL const_sp2_sp2_9 N1B C2B N3B C9B 0.000 0.0 1 -OBL const_11 C8B C9B N3B C2B 0.000 0.0 1 -OBL const_17 C5B C4B C9B C8B 0.000 0.0 1 -OBL const_20 H80 C4B C9B N3B 0.000 0.0 1 -OBL const_21 C9B C4B C5B C6B 0.000 0.0 1 -OBL const_24 H80 C4B C5B O5M 0.000 0.0 1 -OBL const_25 C4B C5B C6B C7B 0.000 0.0 1 -OBL const_28 O5M C5B C6B H81 0.000 0.0 1 -OBL sp2_sp2_101 C4B C5B O5M C5M 180.000 5.0 2 -OBL const_29 C5B C6B C7B C8B 0.000 0.0 1 -OBL const_32 H81 C6B C7B H82 0.000 0.0 1 -OBL sp3_sp3_287 H83 C5M O5M C5B -60.000 20.0 3 -OBL sp3_sp3_85 C47 C12 C46 H39 -60.000 10.0 3 -OBL sp3_sp3_121 C46 C12 C47 H42 -60.000 10.0 3 -OBL sp3_sp3_5 C46 C12 C13 C48 -60.000 10.0 3 -OBL sp2_sp3_11 C15 C14 C13 C48 -60.000 20.0 6 -OBL sp3_sp3_88 C12 C13 C48 C49 180.000 10.0 3 +OBL sp2_sp2_1 N21 C4 C5 C35 180.000 5.0 2 +OBL sp2_sp3_1 C5 C4 C3 C30 -60.000 20.0 6 +OBL sp2_sp2_2 C5 C4 N21 C1 180.000 5.0 1 +OBL sp2_sp2_3 C13 C14 C15 C53 0.000 5.0 2 +OBL sp2_sp2_4 C15 C14 N23 C11 180.000 5.0 1 +OBL sp2_sp2_5 C53 C15 C16 C17 0.000 5.0 2 +OBL sp2_sp3_2 C14 C15 C53 H51 0.000 20.0 6 +OBL sp2_sp3_3 C15 C16 C17 C54 -60.000 20.0 6 +OBL sp2_sp2_6 C15 C16 N24 C19 180.000 5.0 1 +OBL sp3_sp3_1 C54 C17 C18 C60 -60.000 10.0 3 +OBL sp3_sp3_2 C55 C17 C54 H54 60.000 10.0 3 +OBL sp3_sp3_3 C54 C17 C55 C56 180.000 10.0 3 +OBL sp3_sp3_4 C60 C18 C19 N24 -60.000 10.0 3 +OBL sp3_sp3_5 C17 C18 C60 C61 180.000 10.0 3 +OBL sp3_sp3_6 C20 C1 C2 C26 -60.000 10.0 3 +OBL sp3_sp3_7 C26 C2 C3 C30 -60.000 10.0 3 +OBL sp3_sp3_8 C25 C2 C26 C27 -60.000 10.0 3 +OBL sp3_sp3_9 C26 C2 C25 H9 180.000 10.0 3 +OBL sp3_sp3_10 C20 C1 C19 N24 -60.000 10.0 3 +OBL sp3_sp3_11 C19 C1 C20 H12 180.000 10.0 3 +OBL sp2_sp3_4 C4 N21 C1 C20 -120.000 20.0 6 +OBL sp3_sp3_12 C4 C3 C30 C31 180.000 10.0 3 +OBL sp2_sp3_5 C16 N24 C19 C18 0.000 20.0 6 +OBL sp2_sp3_6 N29 C27 C26 C2 120.000 20.0 6 +OBL sp2_sp2_7 C35 C5 C6 N22 0.000 5.0 2 +OBL sp2_sp3_7 C6 C5 C35 H23 0.000 20.0 6 +OBL sp2_sp2_8 C26 C27 N29 H15 180.000 5.0 2 +OBL sp3_sp3_13 C3 C30 C31 C32 180.000 10.0 3 +OBL sp2_sp2_9 C5 C6 N22 C9 180.000 5.0 1 +OBL sp2_sp3_8 C5 C6 C7 C37 -60.000 20.0 6 +OBL sp2_sp3_9 O34 C32 C31 C30 120.000 20.0 6 +OBL sp2_sp2_10 C31 C32 N33 H21 180.000 5.0 2 +OBL sp2_sp3_10 N40 C38 C37 C7 120.000 20.0 6 +OBL sp2_sp2_11 C37 C38 N40 H31 180.000 5.0 2 +OBL sp3_sp3_14 H26 C36 C7 C37 180.000 10.0 3 +OBL sp3_sp3_15 C38 C37 C7 C36 60.000 10.0 3 +OBL sp3_sp3_16 C37 C7 C8 C41 -60.000 10.0 3 +OBL sp3_sp3_17 C8 C41 C42 C43 180.000 10.0 3 +OBL sp2_sp3_11 O44 C43 C42 C41 120.000 20.0 6 +OBL sp2_sp2_12 C42 C43 N45 H37 180.000 5.0 2 +OBL sp3_sp3_18 C13 C48 C49 C50 180.000 10.0 3 +OBL sp2_sp3_12 O51 C50 C49 C48 120.000 20.0 6 +OBL sp2_sp2_13 O51 C50 N52 H49 0.000 5.0 2 +OBL sp3_sp3_19 C42 C41 C8 C9 180.000 10.0 3 +OBL sp2_sp3_13 C10 C9 C8 C41 -60.000 20.0 6 +OBL sp3_sp3_20 C17 C55 C56 C57 180.000 10.0 3 +OBL sp2_sp3_14 O58 C57 C56 C55 120.000 20.0 6 +OBL sp2_sp2_14 O58 C57 N59 C1P 0.000 5.0 2 +OBL sp2_sp3_15 C57 N59 C1P C2P 120.000 20.0 6 +OBL sp2_sp3_16 N62 C61 C60 C18 120.000 20.0 6 +OBL sp2_sp2_15 C10 C9 N22 C6 180.000 5.0 1 +OBL sp2_sp2_16 C11 C10 C9 N22 0.000 5.0 2 +OBL sp2_sp2_17 C60 C61 N62 H64 180.000 5.0 2 +OBL sp3_sp3_21 N59 C1P C2P O3 180.000 10.0 3 +OBL sp3_sp3_22 C1P C2P O3 P 180.000 10.0 3 +OBL sp3_sp3_23 C2P O3 P O5 60.000 10.0 3 +OBL sp3_sp3_24 C3R O2 P O3 -60.000 10.0 3 +OBL sp3_sp3_25 C4R C3R O2 P 180.000 10.0 3 +OBL sp2_sp2_18 C9 C10 C11 C12 180.000 5.0 2 +OBL sp3_sp3_26 O7R C2R C3R O2 180.000 10.0 3 +OBL sp3_sp3_27 O2 C3R C4R C5R 60.000 10.0 3 +OBL sp3_sp3_28 C3R C2R O7R H73 180.000 10.0 3 +OBL sp3_sp3_29 O6R C1R C2R O7R 60.000 10.0 3 +OBL sp3_sp3_30 C2R C1R O6R C4R 60.000 10.0 3 +OBL sp2_sp3_17 C2B N1B C1R O6R 150.000 20.0 6 +OBL sp3_sp3_31 C5R C4R O6R C1R 180.000 10.0 3 +OBL sp3_sp3_32 C3R C4R C5R O8R 180.000 10.0 3 +OBL sp3_sp3_33 C4R C5R O8R H78 180.000 10.0 3 +OBL const_0 C9B C8B N1B C2B 0.000 0.0 1 +OBL const_1 N3B C2B N1B C1R 180.000 0.0 1 +OBL const_2 N1B C8B C9B N3B 0.000 0.0 1 +OBL const_3 C6B C7B C8B N1B 180.000 0.0 1 +OBL sp2_sp2_19 C10 C11 N23 C14 180.000 5.0 1 +OBL sp2_sp3_18 C10 C11 C12 C46 60.000 20.0 6 +OBL const_4 N1B C2B N3B C9B 0.000 0.0 1 +OBL const_5 C8B C9B N3B C2B 0.000 0.0 1 +OBL const_6 C5B C4B C9B N3B 180.000 0.0 1 +OBL const_7 C9B C4B C5B O5M 180.000 0.0 1 +OBL const_8 O5M C5B C6B C7B 180.000 0.0 1 +OBL sp2_sp2_20 C4B C5B O5M C5M 180.000 5.0 2 +OBL const_9 C5B C6B C7B C8B 0.000 0.0 1 +OBL sp2_sp3_19 H83 C5M O5M C5B -60.000 20.0 3 +OBL sp3_sp3_34 C47 C12 C46 H39 -60.000 10.0 3 +OBL sp3_sp3_35 C46 C12 C47 H42 -60.000 10.0 3 +OBL sp3_sp3_36 C46 C12 C13 C48 -60.000 10.0 3 +OBL sp2_sp3_20 C15 C14 C13 C48 -60.000 20.0 6 +OBL sp3_sp3_37 C12 C13 C48 C49 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -1044,25 +1030,41 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign OBL chir_1 C7 C6 C8 C37 positive OBL chir_2 C8 C9 C7 C41 positive -OBL chir_3 C13 C14 C12 C48 positive -OBL chir_4 C17 C16 C18 C55 negative -OBL chir_5 C18 C19 C17 C60 negative -OBL chir_6 C2 C1 C3 C26 positive -OBL chir_7 C1 N21 C19 C2 negative -OBL chir_8 C3 C4 C2 C30 positive -OBL chir_9 C19 N24 C1 C18 negative -OBL chir_10 P O2 O3 O4 both -OBL chir_11 C3R O2 C4R C2R positive -OBL chir_12 C2R O7R C1R C3R negative -OBL chir_13 C1R O6R N1B C2R positive -OBL chir_14 C4R O6R C3R C5R negative -OBL chir_15 C12 C11 C13 C46 both +OBL chir_3 C12 C11 C13 C46 both +OBL chir_4 C13 C14 C12 C48 positive +OBL chir_5 C17 C16 C18 C55 negative +OBL chir_6 C18 C19 C17 C60 negative +OBL chir_7 C2 C1 C3 C26 positive +OBL chir_8 C1 N21 C19 C2 negative +OBL chir_9 C3 C4 C2 C30 positive +OBL chir_10 C19 N24 C1 C18 negative +OBL chir_11 P O2 O3 O4 both +OBL chir_12 C3R O2 C4R C2R positive +OBL chir_13 C2R O7R C1R C3R negative +OBL chir_14 C1R O6R N1B C2R positive +OBL chir_15 C4R O6R C3R C5R negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +OBL plan-26 CO 0.060 +OBL plan-26 N23 0.060 +OBL plan-26 C14 0.060 +OBL plan-26 C11 0.060 +OBL plan-27 CO 0.060 +OBL plan-27 N24 0.060 +OBL plan-27 C16 0.060 +OBL plan-27 C19 0.060 +OBL plan-28 CO 0.060 +OBL plan-28 N22 0.060 +OBL plan-28 C9 0.060 +OBL plan-28 C6 0.060 +OBL plan-29 CO 0.060 +OBL plan-29 N21 0.060 +OBL plan-29 C1 0.060 +OBL plan-29 C4 0.060 OBL plan-1 C1R 0.020 OBL plan-1 C2B 0.020 OBL plan-1 C4B 0.020 @@ -1224,14 +1226,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OBL acedrg 289 "dictionary generator" -OBL acedrg_database 12 "data source" -OBL rdkit 2019.09.1 "Chemoinformatics tool" -OBL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OBL servalcat 0.4.62 'optimization tool' +OBL acedrg 312 'dictionary generator' +OBL 'acedrg_database' 12 'data source' +OBL rdkit 2019.09.1 'Chemoinformatics tool' +OBL servalcat 0.4.93 'optimization tool' +OBL metalCoord 0.1.68 'metal coordination analysis' diff --git a/o/OBV.cif b/o/OBV.cif index f5feae848e..e66915f1f0 100644 --- a/o/OBV.cif +++ b/o/OBV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OBV OBV 12,18-DIDECARBOXY-SIROHEME NON-POLYMER 94 56 . data_comp_OBV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,101 +20,101 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OBV FE FE FE FE 2.00 -0.089 -18.495 16.877 -OBV O2C O2C O O 0 0.996 -24.474 14.303 -OBV CCC CCC C C 0 0.751 -24.372 15.524 -OBV O1C O1C O OC -1 1.573 -23.960 16.369 -OBV CBC CBC C CH2 0 -0.637 -24.777 16.013 -OBV CAC CAC C CH2 0 -1.715 -23.701 15.903 -OBV C3C C3C C CR5 0 -1.415 -22.419 16.642 -OBV C4C C4C C CR5 0 -0.835 -21.277 16.121 -OBV CHD CHD C C1 0 -0.387 -21.084 14.825 -OBV C2C C2C C CR5 0 -1.662 -22.170 17.956 -OBV CDC CDC C CH3 0 -2.305 -23.124 18.932 -OBV C1C C1C C CR5 0 -1.237 -20.893 18.215 -OBV NC NC N NRD5 -1 -0.700 -20.318 17.092 -OBV ND ND N NRD5 0 0.592 -18.908 15.114 -OBV C1D C1D C CR5 0 0.442 -20.063 14.405 -OBV C2D C2D C CR5 0 1.271 -20.066 13.302 -OBV CAD CAD C CH2 0 1.405 -21.177 12.290 -OBV CBD CBD C CH2 0 0.360 -21.150 11.179 -OBV CCD CCD C C 0 0.441 -22.323 10.206 -OBV O1D O1D O OC -1 1.002 -22.135 9.106 -OBV O2D O2D O O 0 -0.058 -23.413 10.559 -OBV C4D C4D C CR5 0 1.520 -18.187 14.406 -OBV C3D C3D C CR5 0 1.923 -18.873 13.290 -OBV CDD CDD C CH3 0 2.920 -18.416 12.257 -OBV CHC CHC C C1 0 -1.285 -20.199 19.457 -OBV C4B C4B C CR5 0 -0.754 -18.945 19.712 -OBV C3B C3B C CH1 0 -0.402 -18.369 21.083 -OBV CAB CAB C CH2 0 -0.964 -19.039 22.372 -OBV CBB CBB C CH2 0 -0.211 -20.257 22.917 -OBV CCB CCB C C 0 0.565 -20.001 24.198 -OBV O1B O1B O OC -1 1.736 -19.578 24.101 -OBV O2B O2B O O 0 -0.008 -20.226 25.285 -OBV C2B C2B C CT 0 -0.805 -16.872 20.837 -OBV CMB CMB C CH3 0 0.193 -15.930 21.549 -OBV CDB CDB C CH2 0 -2.283 -16.434 21.183 -OBV CEB CEB C C 0 -3.434 -17.130 20.467 -OBV O3B O3B O O 0 -3.958 -18.114 21.031 -OBV O4B O4B O OC -1 -3.793 -16.656 19.368 -OBV C1B C1B C CR5 0 -0.616 -16.824 19.308 -OBV NB NB N NRD5 0 -0.430 -18.057 18.730 -OBV CHB CHB C C1 0 -0.636 -15.671 18.562 -OBV C4A C4A C CR5 0 -0.215 -15.576 17.276 -OBV NA NA N NRD5 -1 0.206 -16.617 16.526 -OBV C1A C1A C CR5 0 1.129 -16.089 15.652 -OBV CHA CHA C C1 0 1.892 -16.875 14.812 -OBV C2A C2A C CT 0 1.203 -14.546 15.689 -OBV CMA CMA C CH3 0 2.476 -14.157 16.475 -OBV CDA CDA C CH2 0 1.271 -13.895 14.247 -OBV CEA CEA C C 0 1.202 -12.377 14.110 -OBV O3A O3A O OC -1 0.102 -11.860 13.822 -OBV O4A O4A O O 0 2.264 -11.733 14.255 -OBV C3A C3A C CH1 0 -0.087 -14.253 16.539 -OBV CAA CAA C CH2 0 -1.465 -13.954 15.878 -OBV CBA CBA C CH2 0 -2.207 -12.759 16.481 -OBV CCA CCA C C 0 -3.526 -12.442 15.802 -OBV O2A O2A O O 0 -4.563 -12.970 16.257 -OBV O1A O1A O OC -1 -3.510 -11.665 14.824 -OBV HBC1 HBC1 H H 0 -0.564 -25.052 16.956 -OBV HBC2 HBC2 H H 0 -0.928 -25.566 15.500 -OBV HAC1 HAC1 H H 0 -2.563 -24.075 16.229 -OBV HAC2 HAC2 H H 0 -1.861 -23.504 14.952 -OBV HHD HHD H H 0 -0.577 -21.760 14.191 -OBV HDC1 HDC1 H H 0 -2.027 -22.914 19.837 -OBV HDC2 HDC2 H H 0 -2.040 -24.035 18.732 -OBV HDC3 HDC3 H H 0 -3.272 -23.050 18.869 -OBV HAD1 HAD1 H H 0 1.344 -22.042 12.752 -OBV HAD2 HAD2 H H 0 2.298 -21.149 11.882 -OBV HBD1 HBD1 H H 0 0.460 -20.312 10.669 -OBV HBD2 HBD2 H H 0 -0.536 -21.142 11.587 -OBV HDD1 HDD1 H H 0 3.013 -17.451 12.285 -OBV HDD2 HDD2 H H 0 2.618 -18.672 11.370 -OBV HDD3 HDD3 H H 0 3.782 -18.827 12.433 -OBV HHC HHC H H 0 -1.652 -20.663 20.190 -OBV H3B H3B H H 0 0.589 -18.445 21.107 -OBV HAB1 HAB1 H H 0 -1.892 -19.312 22.197 -OBV HAB2 HAB2 H H 0 -0.995 -18.358 23.084 -OBV HBB1 HBB1 H H 0 0.416 -20.587 22.236 -OBV HBB2 HBB2 H H 0 -0.858 -20.974 23.087 -OBV HMB1 HMB1 H H 0 0.139 -16.063 22.516 -OBV HMB2 HMB2 H H 0 -0.022 -14.999 21.343 -OBV HMB3 HMB3 H H 0 1.103 -16.121 21.246 -OBV HDB1 HDB1 H H 0 -2.363 -15.481 20.996 -OBV HDB2 HDB2 H H 0 -2.420 -16.539 22.141 -OBV HHB HHB H H 0 -0.907 -14.871 18.987 -OBV HHA HHA H H 0 2.628 -16.464 14.388 -OBV HMA1 HMA1 H H 0 2.498 -13.189 16.611 -OBV HMA2 HMA2 H H 0 3.269 -14.429 15.971 -OBV HMA3 HMA3 H H 0 2.484 -14.605 17.343 -OBV HDA1 HDA1 H H 0 0.553 -14.277 13.711 -OBV HDA2 HDA2 H H 0 2.103 -14.182 13.828 -OBV H3A H3A H H 0 0.106 -13.544 17.209 -OBV HAA1 HAA1 H H 0 -2.042 -14.750 15.965 -OBV HAA2 HAA2 H H 0 -1.348 -13.791 14.923 -OBV HBA1 HBA1 H H 0 -1.632 -11.965 16.430 -OBV HBA2 HBA2 H H 0 -2.381 -12.937 17.431 +OBV FE FE FE FE 2.00 0.151 -18.599 16.961 +OBV O2C O2C O O 0 1.168 -24.857 14.115 +OBV CCC CCC C C 0 1.139 -24.525 15.318 +OBV O1C O1C O OC -1 2.029 -23.851 15.879 +OBV CBC CBC C CH2 0 -0.056 -24.971 16.156 +OBV CAC CAC C CH2 0 -1.236 -24.003 16.162 +OBV C3C C3C C CR5 0 -0.973 -22.691 16.860 +OBV C4C C4C C CR5 0 -0.527 -21.518 16.276 +OBV CHD CHD C C1 0 -0.235 -21.284 14.925 +OBV C2C C2C C CR5 0 -1.101 -22.449 18.199 +OBV CDC CDC C CH3 0 -1.575 -23.440 19.232 +OBV C1C C1C C CR5 0 -0.781 -21.130 18.409 +OBV NC NC N NRD5 -1 -0.409 -20.558 17.233 +OBV ND ND N NRD5 1 0.506 -18.972 14.962 +OBV C1D C1D C CR5 0 0.320 -20.152 14.316 +OBV C2D C2D C CR5 0 0.814 -20.050 13.029 +OBV CAD CAD C CH2 0 0.816 -21.137 11.985 +OBV CBD CBD C CH2 0 -0.455 -21.199 11.142 +OBV CCD CCD C C 0 -0.339 -22.052 9.882 +OBV O1D O1D O OC -1 0.184 -21.536 8.872 +OBV O2D O2D O O 0 -0.773 -23.223 9.925 +OBV C4D C4D C CR5 0 1.101 -18.128 14.071 +OBV C3D C3D C CR5 0 1.278 -18.775 12.874 +OBV CDD CDD C CH3 0 1.891 -18.207 11.620 +OBV CHC CHC C C1 0 -0.748 -20.410 19.655 +OBV C4B C4B C CR5 0 -0.655 -19.027 19.879 +OBV C3B C3B C CH1 0 -0.624 -18.336 21.244 +OBV CAB CAB C CH2 0 -1.310 -19.033 22.457 +OBV CBB CBB C CH2 0 -0.453 -20.007 23.269 +OBV CCB CCB C C 0 0.538 -19.339 24.205 +OBV O1B O1B O OC -1 1.708 -19.171 23.800 +OBV O2B O2B O O 0 0.135 -18.991 25.335 +OBV C2B C2B C CT 0 -1.162 -16.909 20.868 +OBV CMB CMB C CH3 0 -0.449 -15.831 21.717 +OBV CDB CDB C CH2 0 -2.720 -16.662 20.892 +OBV CEB CEB C C 0 -3.617 -17.554 20.043 +OBV O3B O3B O O 0 -4.089 -18.578 20.579 +OBV O4B O4B O OC -1 -3.836 -17.190 18.867 +OBV C1B C1B C CR5 0 -0.708 -16.874 19.399 +OBV NB NB N NRD5 1 -0.503 -18.119 18.870 +OBV CHB CHB C C1 0 -0.607 -15.724 18.630 +OBV C4A C4A C CR5 0 -0.113 -15.599 17.353 +OBV NA NA N NRD5 -1 0.320 -16.611 16.570 +OBV C1A C1A C CR5 0 0.995 -16.041 15.510 +OBV CHA CHA C C1 0 1.410 -16.761 14.401 +OBV C2A C2A C CT 0 1.266 -14.536 15.734 +OBV CMA CMA C CH3 0 2.582 -14.402 16.538 +OBV CDA CDA C CH2 0 1.383 -13.640 14.432 +OBV CEA CEA C C 0 1.573 -12.127 14.531 +OBV O3A O3A O OC -1 1.342 -11.487 15.580 +OBV O4A O4A O O 0 1.982 -11.586 13.481 +OBV C3A C3A C CH1 0 0.001 -14.265 16.629 +OBV CAA CAA C CH2 0 -1.379 -13.964 15.969 +OBV CBA CBA C CH2 0 -1.895 -12.522 16.034 +OBV CCA CCA C C 0 -2.528 -12.017 14.749 +OBV O2A O2A O O 0 -3.742 -12.243 14.564 +OBV O1A O1A O OC -1 -1.803 -11.400 13.940 +OBV HBC1 HBC1 H H 0 0.247 -25.105 17.084 +OBV HBC2 HBC2 H H 0 -0.365 -25.843 15.818 +OBV HAC1 HAC1 H H 0 -2.004 -24.449 16.580 +OBV HAC2 HAC2 H H 0 -1.501 -23.830 15.232 +OBV HHD HHD H H 0 -0.473 -21.980 14.330 +OBV HDC1 HDC1 H H 0 -1.279 -23.170 20.115 +OBV HDC2 HDC2 H H 0 -1.211 -24.319 19.040 +OBV HDC3 HDC3 H H 0 -2.545 -23.484 19.219 +OBV HAD1 HAD1 H H 0 0.942 -22.007 12.423 +OBV HAD2 HAD2 H H 0 1.585 -21.021 11.385 +OBV HBD1 HBD1 H H 0 -0.705 -20.283 10.879 +OBV HBD2 HBD2 H H 0 -1.185 -21.557 11.697 +OBV HDD1 HDD1 H H 0 1.883 -17.237 11.654 +OBV HDD2 HDD2 H H 0 1.383 -18.494 10.845 +OBV HDD3 HDD3 H H 0 2.808 -18.517 11.537 +OBV HHC HHC H H 0 -0.750 -20.959 20.421 +OBV H3B H3B H H 0 0.350 -18.279 21.434 +OBV HAB1 HAB1 H H 0 -2.100 -19.518 22.128 +OBV HAB2 HAB2 H H 0 -1.635 -18.338 23.075 +OBV HBB1 HBB1 H H 0 0.042 -20.591 22.654 +OBV HBB2 HBB2 H H 0 -1.046 -20.579 23.801 +OBV HMB1 HMB1 H H 0 -0.671 -15.955 22.661 +OBV HMB2 HMB2 H H 0 -0.739 -14.940 21.436 +OBV HMB3 HMB3 H H 0 0.519 -15.902 21.599 +OBV HDB1 HDB1 H H 0 -2.879 -15.742 20.611 +OBV HDB2 HDB2 H H 0 -3.027 -16.725 21.815 +OBV HHB HHB H H 0 -0.949 -14.931 19.014 +OBV HHA HHA H H 0 2.012 -16.331 13.817 +OBV HMA1 HMA1 H H 0 2.677 -13.486 16.865 +OBV HMA2 HMA2 H H 0 3.342 -14.618 15.962 +OBV HMA3 HMA3 H H 0 2.577 -15.015 17.298 +OBV HDA1 HDA1 H H 0 0.595 -13.800 13.885 +OBV HDA2 HDA2 H H 0 2.136 -13.981 13.915 +OBV H3A H3A H H 0 0.200 -13.558 17.299 +OBV HAA1 HAA1 H H 0 -2.058 -14.533 16.400 +OBV HAA2 HAA2 H H 0 -1.347 -14.242 15.027 +OBV HBA1 HBA1 H H 0 -1.159 -11.919 16.272 +OBV HBA2 HBA2 H H 0 -2.563 -12.461 16.750 loop_ _chem_comp_acedrg.comp_id @@ -226,10 +225,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OBV NC FE SING n 1.92 0.01 1.92 0.01 -OBV FE ND SING n 1.92 0.01 1.92 0.01 -OBV FE NB SING n 1.92 0.01 1.92 0.01 -OBV FE NA SING n 1.92 0.01 1.92 0.01 +OBV NC FE SINGLE n 1.9 0.06 1.9 0.06 +OBV FE ND SINGLE n 1.9 0.06 1.9 0.06 +OBV FE NB SINGLE n 1.9 0.06 1.9 0.06 +OBV FE NA SINGLE n 1.9 0.06 1.9 0.06 OBV O2C CCC DOUBLE n 1.249 0.0161 1.249 0.0161 OBV CCC O1C SINGLE n 1.249 0.0161 1.249 0.0161 OBV CCC CBC SINGLE n 1.526 0.0100 1.526 0.0100 @@ -336,190 +335,198 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OBV O2C CCC O1C 124.063 1.82 -OBV O2C CCC CBC 117.968 3.00 -OBV O1C CCC CBC 117.968 3.00 -OBV CCC CBC CAC 114.716 3.00 -OBV CCC CBC HBC1 108.586 1.50 -OBV CCC CBC HBC2 108.586 1.50 -OBV CAC CBC HBC1 108.790 1.50 -OBV CAC CBC HBC2 108.790 1.50 -OBV HBC1 CBC HBC2 107.505 1.50 -OBV CBC CAC C3C 113.932 3.00 -OBV CBC CAC HAC1 108.631 1.50 -OBV CBC CAC HAC2 108.631 1.50 -OBV C3C CAC HAC1 109.001 1.50 -OBV C3C CAC HAC2 109.001 1.50 -OBV HAC1 CAC HAC2 107.419 2.31 -OBV CAC C3C C4C 125.377 3.00 -OBV CAC C3C C2C 125.990 1.50 -OBV C4C C3C C2C 108.632 3.00 -OBV C3C C4C CHD 128.506 3.00 -OBV C3C C4C NC 108.743 1.50 -OBV CHD C4C NC 122.751 3.00 -OBV C4C CHD C1D 124.237 3.00 -OBV C4C CHD HHD 117.882 3.00 -OBV C1D CHD HHD 117.882 3.00 -OBV C3C C2C CDC 124.744 3.00 -OBV C3C C2C C1C 108.632 3.00 -OBV CDC C2C C1C 126.624 1.50 -OBV C2C CDC HDC1 109.572 1.50 -OBV C2C CDC HDC2 109.572 1.50 -OBV C2C CDC HDC3 109.572 1.50 -OBV HDC1 CDC HDC2 109.322 1.87 -OBV HDC1 CDC HDC3 109.322 1.87 -OBV HDC2 CDC HDC3 109.322 1.87 -OBV C2C C1C NC 108.743 1.50 -OBV C2C C1C CHC 128.506 3.00 -OBV NC C1C CHC 122.751 3.00 -OBV C4C NC C1C 105.249 3.00 -OBV C1D ND C4D 105.249 3.00 -OBV CHD C1D ND 122.751 3.00 -OBV CHD C1D C2D 128.506 3.00 -OBV ND C1D C2D 108.743 1.50 -OBV C1D C2D CAD 125.377 3.00 -OBV C1D C2D C3D 108.632 3.00 -OBV CAD C2D C3D 125.990 1.50 -OBV C2D CAD CBD 113.932 3.00 -OBV C2D CAD HAD1 109.001 1.50 -OBV C2D CAD HAD2 109.001 1.50 -OBV CBD CAD HAD1 108.631 1.50 -OBV CBD CAD HAD2 108.631 1.50 -OBV HAD1 CAD HAD2 107.419 2.31 -OBV CAD CBD CCD 114.716 3.00 -OBV CAD CBD HBD1 108.790 1.50 -OBV CAD CBD HBD2 108.790 1.50 -OBV CCD CBD HBD1 108.586 1.50 -OBV CCD CBD HBD2 108.586 1.50 -OBV HBD1 CBD HBD2 107.505 1.50 -OBV CBD CCD O1D 117.968 3.00 -OBV CBD CCD O2D 117.968 3.00 -OBV O1D CCD O2D 124.063 1.82 -OBV ND C4D C3D 108.743 1.50 -OBV ND C4D CHA 122.751 3.00 -OBV C3D C4D CHA 128.506 3.00 -OBV C2D C3D C4D 108.632 3.00 -OBV C2D C3D CDD 124.744 3.00 -OBV C4D C3D CDD 126.624 1.50 -OBV C3D CDD HDD1 109.572 1.50 -OBV C3D CDD HDD2 109.572 1.50 -OBV C3D CDD HDD3 109.572 1.50 -OBV HDD1 CDD HDD2 109.322 1.87 -OBV HDD1 CDD HDD3 109.322 1.87 -OBV HDD2 CDD HDD3 109.322 1.87 -OBV C1C CHC C4B 126.280 3.00 -OBV C1C CHC HHC 116.999 3.00 -OBV C4B CHC HHC 116.721 1.50 -OBV CHC C4B C3B 121.986 2.63 -OBV CHC C4B NB 125.472 3.00 -OBV C3B C4B NB 112.542 1.78 -OBV C4B C3B CAB 111.549 3.00 -OBV C4B C3B C2B 103.889 3.00 -OBV C4B C3B H3B 111.033 3.00 -OBV CAB C3B C2B 114.479 1.67 -OBV CAB C3B H3B 109.515 1.50 -OBV C2B C3B H3B 110.439 1.50 -OBV C3B CAB CBB 112.683 3.00 -OBV C3B CAB HAB1 108.813 1.50 -OBV C3B CAB HAB2 108.813 1.50 -OBV CBB CAB HAB1 108.901 1.50 -OBV CBB CAB HAB2 108.901 1.50 -OBV HAB1 CAB HAB2 107.711 1.50 -OBV CAB CBB CCB 113.560 3.00 -OBV CAB CBB HBB1 108.907 1.50 -OBV CAB CBB HBB2 108.907 1.50 -OBV CCB CBB HBB1 108.600 1.50 -OBV CCB CBB HBB2 108.600 1.50 -OBV HBB1 CBB HBB2 107.539 1.50 -OBV CBB CCB O1B 118.035 1.95 -OBV CBB CCB O2B 118.035 1.95 -OBV O1B CCB O2B 123.930 1.82 -OBV C3B C2B CMB 111.605 1.50 -OBV C3B C2B CDB 107.876 3.00 -OBV C3B C2B C1B 103.889 3.00 -OBV CMB C2B CDB 110.533 1.50 -OBV CMB C2B C1B 110.864 1.70 -OBV CDB C2B C1B 111.549 3.00 -OBV C2B CMB HMB1 109.463 1.50 -OBV C2B CMB HMB2 109.463 1.50 -OBV C2B CMB HMB3 109.463 1.50 -OBV HMB1 CMB HMB2 109.332 1.58 -OBV HMB1 CMB HMB3 109.332 1.58 -OBV HMB2 CMB HMB3 109.332 1.58 -OBV C2B CDB CEB 112.827 3.00 -OBV C2B CDB HDB1 108.553 1.50 -OBV C2B CDB HDB2 108.553 1.50 -OBV CEB CDB HDB1 108.667 1.50 -OBV CEB CDB HDB2 108.667 1.50 -OBV HDB1 CDB HDB2 107.489 1.50 -OBV CDB CEB O3B 117.000 3.00 -OBV CDB CEB O4B 117.000 3.00 -OBV O3B CEB O4B 125.999 3.00 -OBV C2B C1B NB 113.814 1.50 -OBV C2B C1B CHB 122.652 2.57 -OBV NB C1B CHB 123.534 3.00 -OBV C4B NB C1B 108.742 1.50 -OBV C1B CHB C4A 124.283 3.00 -OBV C1B CHB HHB 117.859 2.75 -OBV C4A CHB HHB 117.859 2.75 -OBV CHB C4A NA 123.425 3.00 -OBV CHB C4A C3A 123.392 3.00 -OBV NA C4A C3A 113.183 1.78 -OBV C4A NA C1A 108.742 1.50 -OBV NA C1A CHA 124.805 1.50 -OBV NA C1A C2A 113.178 1.50 -OBV CHA C1A C2A 122.016 2.57 -OBV C4D CHA C1A 126.159 3.00 -OBV C4D CHA HHA 116.878 3.00 -OBV C1A CHA HHA 116.964 1.50 -OBV C1A C2A CMA 110.864 1.70 -OBV C1A C2A CDA 111.549 3.00 -OBV C1A C2A C3A 103.889 3.00 -OBV CMA C2A CDA 110.533 1.50 -OBV CMA C2A C3A 111.605 1.50 -OBV CDA C2A C3A 107.876 3.00 -OBV C2A CMA HMA1 109.463 1.50 -OBV C2A CMA HMA2 109.463 1.50 -OBV C2A CMA HMA3 109.463 1.50 -OBV HMA1 CMA HMA2 109.332 1.58 -OBV HMA1 CMA HMA3 109.332 1.58 -OBV HMA2 CMA HMA3 109.332 1.58 -OBV C2A CDA CEA 112.827 3.00 -OBV C2A CDA HDA1 108.553 1.50 -OBV C2A CDA HDA2 108.553 1.50 -OBV CEA CDA HDA1 108.667 1.50 -OBV CEA CDA HDA2 108.667 1.50 -OBV HDA1 CDA HDA2 107.489 1.50 -OBV CDA CEA O3A 117.000 3.00 -OBV CDA CEA O4A 117.000 3.00 -OBV O3A CEA O4A 125.999 3.00 -OBV C4A C3A C2A 103.889 3.00 -OBV C4A C3A CAA 111.549 3.00 -OBV C4A C3A H3A 111.033 3.00 -OBV C2A C3A CAA 114.479 1.67 -OBV C2A C3A H3A 110.439 1.50 -OBV CAA C3A H3A 109.515 1.50 -OBV C3A CAA CBA 112.683 3.00 -OBV C3A CAA HAA1 108.813 1.50 -OBV C3A CAA HAA2 108.813 1.50 -OBV CBA CAA HAA1 108.901 1.50 -OBV CBA CAA HAA2 108.901 1.50 -OBV HAA1 CAA HAA2 107.711 1.50 -OBV CAA CBA CCA 113.560 3.00 -OBV CAA CBA HBA1 108.907 1.50 -OBV CAA CBA HBA2 108.907 1.50 -OBV CCA CBA HBA1 108.600 1.50 -OBV CCA CBA HBA2 108.600 1.50 -OBV HBA1 CBA HBA2 107.539 1.50 -OBV CBA CCA O2A 118.035 1.95 -OBV CBA CCA O1A 118.035 1.95 -OBV O2A CCA O1A 123.930 1.82 -OBV ND FE NC 90.0 5.0 -OBV ND FE NB 180.0 5.0 -OBV ND FE NA 90.0 5.0 -OBV NC FE NB 90.0 5.0 -OBV NC FE NA 180.0 5.0 -OBV NB FE NA 90.0 5.0 +OBV FE NC C4C 127.3755 5.0 +OBV FE NC C1C 127.3755 5.0 +OBV FE ND C1D 127.3755 5.0 +OBV FE ND C4D 127.3755 5.0 +OBV FE NB C4B 125.6290 5.0 +OBV FE NB C1B 125.6290 5.0 +OBV FE NA C4A 125.6290 5.0 +OBV FE NA C1A 125.6290 5.0 +OBV O2C CCC O1C 124.063 1.82 +OBV O2C CCC CBC 117.968 3.00 +OBV O1C CCC CBC 117.968 3.00 +OBV CCC CBC CAC 114.716 3.00 +OBV CCC CBC HBC1 108.586 1.50 +OBV CCC CBC HBC2 108.586 1.50 +OBV CAC CBC HBC1 108.790 1.50 +OBV CAC CBC HBC2 108.790 1.50 +OBV HBC1 CBC HBC2 107.505 1.50 +OBV CBC CAC C3C 113.932 3.00 +OBV CBC CAC HAC1 108.631 1.50 +OBV CBC CAC HAC2 108.631 1.50 +OBV C3C CAC HAC1 109.001 1.50 +OBV C3C CAC HAC2 109.001 1.50 +OBV HAC1 CAC HAC2 107.419 2.31 +OBV CAC C3C C4C 125.377 3.00 +OBV CAC C3C C2C 125.990 1.50 +OBV C4C C3C C2C 108.632 3.00 +OBV C3C C4C CHD 128.506 3.00 +OBV C3C C4C NC 108.743 1.50 +OBV CHD C4C NC 122.751 3.00 +OBV C4C CHD C1D 124.237 3.00 +OBV C4C CHD HHD 117.882 3.00 +OBV C1D CHD HHD 117.882 3.00 +OBV C3C C2C CDC 124.744 3.00 +OBV C3C C2C C1C 108.632 3.00 +OBV CDC C2C C1C 126.624 1.50 +OBV C2C CDC HDC1 109.572 1.50 +OBV C2C CDC HDC2 109.572 1.50 +OBV C2C CDC HDC3 109.572 1.50 +OBV HDC1 CDC HDC2 109.322 1.87 +OBV HDC1 CDC HDC3 109.322 1.87 +OBV HDC2 CDC HDC3 109.322 1.87 +OBV C2C C1C NC 108.743 1.50 +OBV C2C C1C CHC 128.506 3.00 +OBV NC C1C CHC 122.751 3.00 +OBV C4C NC C1C 105.249 3.00 +OBV C1D ND C4D 105.249 3.00 +OBV CHD C1D ND 122.751 3.00 +OBV CHD C1D C2D 128.506 3.00 +OBV ND C1D C2D 108.743 1.50 +OBV C1D C2D CAD 125.377 3.00 +OBV C1D C2D C3D 108.632 3.00 +OBV CAD C2D C3D 125.990 1.50 +OBV C2D CAD CBD 113.932 3.00 +OBV C2D CAD HAD1 109.001 1.50 +OBV C2D CAD HAD2 109.001 1.50 +OBV CBD CAD HAD1 108.631 1.50 +OBV CBD CAD HAD2 108.631 1.50 +OBV HAD1 CAD HAD2 107.419 2.31 +OBV CAD CBD CCD 114.716 3.00 +OBV CAD CBD HBD1 108.790 1.50 +OBV CAD CBD HBD2 108.790 1.50 +OBV CCD CBD HBD1 108.586 1.50 +OBV CCD CBD HBD2 108.586 1.50 +OBV HBD1 CBD HBD2 107.505 1.50 +OBV CBD CCD O1D 117.968 3.00 +OBV CBD CCD O2D 117.968 3.00 +OBV O1D CCD O2D 124.063 1.82 +OBV ND C4D C3D 108.743 1.50 +OBV ND C4D CHA 122.751 3.00 +OBV C3D C4D CHA 128.506 3.00 +OBV C2D C3D C4D 108.632 3.00 +OBV C2D C3D CDD 124.744 3.00 +OBV C4D C3D CDD 126.624 1.50 +OBV C3D CDD HDD1 109.572 1.50 +OBV C3D CDD HDD2 109.572 1.50 +OBV C3D CDD HDD3 109.572 1.50 +OBV HDD1 CDD HDD2 109.322 1.87 +OBV HDD1 CDD HDD3 109.322 1.87 +OBV HDD2 CDD HDD3 109.322 1.87 +OBV C1C CHC C4B 126.280 3.00 +OBV C1C CHC HHC 116.999 3.00 +OBV C4B CHC HHC 116.721 1.50 +OBV CHC C4B C3B 121.986 2.63 +OBV CHC C4B NB 125.472 3.00 +OBV C3B C4B NB 112.542 1.78 +OBV C4B C3B CAB 111.549 3.00 +OBV C4B C3B C2B 103.889 3.00 +OBV C4B C3B H3B 111.033 3.00 +OBV CAB C3B C2B 114.479 1.67 +OBV CAB C3B H3B 109.515 1.50 +OBV C2B C3B H3B 110.439 1.50 +OBV C3B CAB CBB 112.683 3.00 +OBV C3B CAB HAB1 108.813 1.50 +OBV C3B CAB HAB2 108.813 1.50 +OBV CBB CAB HAB1 108.901 1.50 +OBV CBB CAB HAB2 108.901 1.50 +OBV HAB1 CAB HAB2 107.711 1.50 +OBV CAB CBB CCB 113.560 3.00 +OBV CAB CBB HBB1 108.907 1.50 +OBV CAB CBB HBB2 108.907 1.50 +OBV CCB CBB HBB1 108.600 1.50 +OBV CCB CBB HBB2 108.600 1.50 +OBV HBB1 CBB HBB2 107.539 1.50 +OBV CBB CCB O1B 118.035 1.95 +OBV CBB CCB O2B 118.035 1.95 +OBV O1B CCB O2B 123.930 1.82 +OBV C3B C2B CMB 111.605 1.50 +OBV C3B C2B CDB 107.876 3.00 +OBV C3B C2B C1B 103.889 3.00 +OBV CMB C2B CDB 110.533 1.50 +OBV CMB C2B C1B 110.864 1.70 +OBV CDB C2B C1B 111.549 3.00 +OBV C2B CMB HMB1 109.463 1.50 +OBV C2B CMB HMB2 109.463 1.50 +OBV C2B CMB HMB3 109.463 1.50 +OBV HMB1 CMB HMB2 109.332 1.58 +OBV HMB1 CMB HMB3 109.332 1.58 +OBV HMB2 CMB HMB3 109.332 1.58 +OBV C2B CDB CEB 112.827 3.00 +OBV C2B CDB HDB1 108.553 1.50 +OBV C2B CDB HDB2 108.553 1.50 +OBV CEB CDB HDB1 108.667 1.50 +OBV CEB CDB HDB2 108.667 1.50 +OBV HDB1 CDB HDB2 107.489 1.50 +OBV CDB CEB O3B 117.000 3.00 +OBV CDB CEB O4B 117.000 3.00 +OBV O3B CEB O4B 125.999 3.00 +OBV C2B C1B NB 113.814 1.50 +OBV C2B C1B CHB 122.652 2.57 +OBV NB C1B CHB 123.534 3.00 +OBV C4B NB C1B 108.742 1.50 +OBV C1B CHB C4A 124.283 3.00 +OBV C1B CHB HHB 117.859 2.75 +OBV C4A CHB HHB 117.859 2.75 +OBV CHB C4A NA 123.425 3.00 +OBV CHB C4A C3A 123.392 3.00 +OBV NA C4A C3A 113.183 1.78 +OBV C4A NA C1A 108.742 1.50 +OBV NA C1A CHA 124.805 1.50 +OBV NA C1A C2A 113.178 1.50 +OBV CHA C1A C2A 122.016 2.57 +OBV C4D CHA C1A 126.159 3.00 +OBV C4D CHA HHA 116.878 3.00 +OBV C1A CHA HHA 116.964 1.50 +OBV C1A C2A CMA 110.864 1.70 +OBV C1A C2A CDA 111.549 3.00 +OBV C1A C2A C3A 103.889 3.00 +OBV CMA C2A CDA 110.533 1.50 +OBV CMA C2A C3A 111.605 1.50 +OBV CDA C2A C3A 107.876 3.00 +OBV C2A CMA HMA1 109.463 1.50 +OBV C2A CMA HMA2 109.463 1.50 +OBV C2A CMA HMA3 109.463 1.50 +OBV HMA1 CMA HMA2 109.332 1.58 +OBV HMA1 CMA HMA3 109.332 1.58 +OBV HMA2 CMA HMA3 109.332 1.58 +OBV C2A CDA CEA 112.827 3.00 +OBV C2A CDA HDA1 108.553 1.50 +OBV C2A CDA HDA2 108.553 1.50 +OBV CEA CDA HDA1 108.667 1.50 +OBV CEA CDA HDA2 108.667 1.50 +OBV HDA1 CDA HDA2 107.489 1.50 +OBV CDA CEA O3A 117.000 3.00 +OBV CDA CEA O4A 117.000 3.00 +OBV O3A CEA O4A 125.999 3.00 +OBV C4A C3A C2A 103.889 3.00 +OBV C4A C3A CAA 111.549 3.00 +OBV C4A C3A H3A 111.033 3.00 +OBV C2A C3A CAA 114.479 1.67 +OBV C2A C3A H3A 110.439 1.50 +OBV CAA C3A H3A 109.515 1.50 +OBV C3A CAA CBA 112.683 3.00 +OBV C3A CAA HAA1 108.813 1.50 +OBV C3A CAA HAA2 108.813 1.50 +OBV CBA CAA HAA1 108.901 1.50 +OBV CBA CAA HAA2 108.901 1.50 +OBV HAA1 CAA HAA2 107.711 1.50 +OBV CAA CBA CCA 113.560 3.00 +OBV CAA CBA HBA1 108.907 1.50 +OBV CAA CBA HBA2 108.907 1.50 +OBV CCA CBA HBA1 108.600 1.50 +OBV CCA CBA HBA2 108.600 1.50 +OBV HBA1 CBA HBA2 107.539 1.50 +OBV CBA CCA O2A 118.035 1.95 +OBV CBA CCA O1A 118.035 1.95 +OBV O2A CCA O1A 123.930 1.82 +OBV ND FE NC 87.8 5.52 +OBV ND FE NB 157.26 7.8 +OBV ND FE NA 87.8 5.52 +OBV NC FE NB 87.8 5.52 +OBV NC FE NA 157.26 7.8 +OBV NB FE NA 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -531,68 +538,54 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OBV const_13 C2C C1C NC C4C 0.000 0.0 1 -OBV sp2_sp2_45 C2C C1C CHC C4B 180.000 5.0 2 -OBV sp2_sp2_48 NC C1C CHC HHC 180.000 5.0 2 -OBV const_19 C2D C1D ND C4D 0.000 0.0 1 -OBV const_49 C3D C4D ND C1D 0.000 0.0 1 -OBV const_21 ND C1D C2D C3D 0.000 0.0 1 -OBV const_24 CHD C1D C2D CAD 0.000 0.0 1 -OBV sp2_sp3_38 C1D C2D CAD CBD -90.000 20.0 6 -OBV const_25 C1D C2D C3D C4D 0.000 0.0 1 -OBV const_28 CAD C2D C3D CDD 0.000 0.0 1 -OBV sp3_sp3_28 C2D CAD CBD CCD 180.000 10.0 3 -OBV sp2_sp3_44 O1D CCD CBD CAD 120.000 20.0 6 -OBV sp2_sp3_20 O2C CCC CBC CAC 120.000 20.0 6 -OBV const_29 C2D C3D C4D ND 0.000 0.0 1 -OBV const_32 CDD C3D C4D CHA 0.000 0.0 1 -OBV sp2_sp2_51 C3D C4D CHA C1A 180.000 5.0 2 -OBV sp2_sp2_54 ND C4D CHA HHA 180.000 5.0 2 -OBV sp2_sp3_49 C2D C3D CDD HDD1 150.000 20.0 6 -OBV sp2_sp2_55 C3B C4B CHC C1C 180.000 5.0 2 -OBV sp2_sp2_58 NB C4B CHC HHC 180.000 5.0 2 -OBV sp2_sp3_11 CHC C4B C3B CAB -60.000 20.0 6 -OBV sp2_sp2_59 C3B C4B NB C1B 0.000 5.0 1 -OBV sp3_sp3_37 C4B C3B CAB CBB 180.000 10.0 3 -OBV sp3_sp3_14 CMB C2B C3B CAB -60.000 10.0 3 -OBV sp3_sp3_46 C3B CAB CBB CCB 180.000 10.0 3 -OBV sp2_sp3_56 O1B CCB CBB CAB 120.000 20.0 6 -OBV sp3_sp3_58 CDB C2B CMB HMB1 60.000 10.0 3 -OBV sp3_sp3_67 CMB C2B CDB CEB 60.000 10.0 3 -OBV sp2_sp3_17 CHB C1B C2B CMB -60.000 20.0 6 -OBV sp2_sp3_62 O3B CEB CDB C2B 120.000 20.0 6 -OBV sp2_sp2_5 C2B C1B NB C4B 0.000 5.0 1 -OBV sp2_sp2_61 C2B C1B CHB C4A 180.000 5.0 2 -OBV sp2_sp2_64 NB C1B CHB HHB 180.000 5.0 2 -OBV sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -OBV sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -OBV sp3_sp3_19 C3C CAC CBC CCC 180.000 10.0 3 -OBV sp2_sp2_1 C3A C4A NA C1A 0.000 5.0 1 -OBV sp2_sp3_71 CHB C4A C3A CAA -60.000 20.0 6 -OBV sp2_sp2_3 C2A C1A NA C4A 0.000 5.0 1 -OBV sp2_sp2_69 C2A C1A CHA C4D 180.000 5.0 2 -OBV sp2_sp2_72 NA C1A CHA HHA 180.000 5.0 2 -OBV sp2_sp3_5 CHA C1A C2A CMA -60.000 20.0 6 -OBV sp3_sp3_76 CDA C2A CMA HMA1 60.000 10.0 3 -OBV sp3_sp3_85 CMA C2A CDA CEA 60.000 10.0 3 -OBV sp3_sp3_5 CMA C2A C3A CAA -60.000 10.0 3 -OBV sp2_sp3_74 O3A CEA CDA C2A 120.000 20.0 6 -OBV sp2_sp3_26 C4C C3C CAC CBC -90.000 20.0 6 -OBV sp3_sp3_91 C4A C3A CAA CBA 180.000 10.0 3 -OBV sp3_sp3_100 C3A CAA CBA CCA 180.000 10.0 3 -OBV sp2_sp3_80 O2A CCA CBA CAA 120.000 20.0 6 -OBV const_sp2_sp2_7 C2C C3C C4C NC 0.000 0.0 1 -OBV const_10 CAC C3C C4C CHD 0.000 0.0 1 -OBV const_33 C1C C2C C3C C4C 0.000 0.0 1 -OBV const_36 CDC C2C C3C CAC 0.000 0.0 1 -OBV const_11 C3C C4C NC C1C 0.000 0.0 1 -OBV sp2_sp2_37 C3C C4C CHD C1D 180.000 5.0 2 -OBV sp2_sp2_40 NC C4C CHD HHD 180.000 5.0 2 -OBV sp2_sp2_41 C2D C1D CHD C4C 180.000 5.0 2 -OBV sp2_sp2_44 ND C1D CHD HHD 180.000 5.0 2 -OBV const_15 NC C1C C2C C3C 0.000 0.0 1 -OBV const_18 CHC C1C C2C CDC 0.000 0.0 1 -OBV sp2_sp3_31 C3C C2C CDC HDC1 150.000 20.0 6 +OBV const_0 CHC C1C NC C4C 180.000 0.0 1 +OBV sp2_sp2_1 C2C C1C CHC C4B 180.000 5.0 2 +OBV const_1 CHD C1D ND C4D 180.000 0.0 1 +OBV const_2 CHA C4D ND C1D 180.000 0.0 1 +OBV const_3 CHD C1D C2D CAD 0.000 0.0 1 +OBV sp2_sp3_1 C1D C2D CAD CBD -90.000 20.0 6 +OBV const_4 CAD C2D C3D CDD 0.000 0.0 1 +OBV sp3_sp3_1 C2D CAD CBD CCD 180.000 10.0 3 +OBV sp2_sp3_2 O1D CCD CBD CAD 120.000 20.0 6 +OBV sp2_sp3_3 O2C CCC CBC CAC 120.000 20.0 6 +OBV const_5 CDD C3D C4D CHA 0.000 0.0 1 +OBV sp2_sp2_2 ND C4D CHA C1A 0.000 5.0 2 +OBV sp2_sp3_4 C2D C3D CDD HDD1 150.000 20.0 6 +OBV sp2_sp2_3 C3B C4B CHC C1C 180.000 5.0 2 +OBV sp2_sp3_5 CHC C4B C3B CAB -60.000 20.0 6 +OBV sp2_sp2_4 CHC C4B NB C1B 180.000 5.0 1 +OBV sp3_sp3_2 C4B C3B CAB CBB 180.000 10.0 3 +OBV sp3_sp3_3 CMB C2B C3B CAB -60.000 10.0 3 +OBV sp3_sp3_4 C3B CAB CBB CCB 180.000 10.0 3 +OBV sp2_sp3_6 O1B CCB CBB CAB 120.000 20.0 6 +OBV sp3_sp3_5 CDB C2B CMB HMB1 60.000 10.0 3 +OBV sp3_sp3_6 CMB C2B CDB CEB 60.000 10.0 3 +OBV sp2_sp3_7 CHB C1B C2B CMB -60.000 20.0 6 +OBV sp2_sp3_8 O3B CEB CDB C2B 120.000 20.0 6 +OBV sp2_sp2_5 CHB C1B NB C4B 180.000 5.0 1 +OBV sp2_sp2_6 C2B C1B CHB C4A 180.000 5.0 2 +OBV sp2_sp2_7 NA C4A CHB C1B 0.000 5.0 2 +OBV sp3_sp3_7 C3C CAC CBC CCC 180.000 10.0 3 +OBV sp2_sp2_8 CHB C4A NA C1A 180.000 5.0 1 +OBV sp2_sp3_9 CHB C4A C3A CAA -60.000 20.0 6 +OBV sp2_sp2_9 CHA C1A NA C4A 180.000 5.0 1 +OBV sp2_sp2_10 NA C1A CHA C4D 0.000 5.0 2 +OBV sp2_sp3_10 CHA C1A C2A CMA -60.000 20.0 6 +OBV sp3_sp3_8 CDA C2A CMA HMA1 60.000 10.0 3 +OBV sp3_sp3_9 CMA C2A CDA CEA 60.000 10.0 3 +OBV sp3_sp3_10 CMA C2A C3A CAA -60.000 10.0 3 +OBV sp2_sp3_11 O3A CEA CDA C2A 120.000 20.0 6 +OBV sp2_sp3_12 C4C C3C CAC CBC -90.000 20.0 6 +OBV sp3_sp3_11 C4A C3A CAA CBA 180.000 10.0 3 +OBV sp3_sp3_12 C3A CAA CBA CCA 180.000 10.0 3 +OBV sp2_sp3_13 O2A CCA CBA CAA 120.000 20.0 6 +OBV const_6 CAC C3C C4C CHD 0.000 0.0 1 +OBV const_7 CDC C2C C3C CAC 0.000 0.0 1 +OBV const_8 CHD C4C NC C1C 180.000 0.0 1 +OBV sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +OBV sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +OBV const_9 CHC C1C C2C CDC 0.000 0.0 1 +OBV sp2_sp3_14 C3C C2C CDC HDC1 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -612,6 +605,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +OBV plan-17 FE 0.060 +OBV plan-17 NC 0.060 +OBV plan-17 C4C 0.060 +OBV plan-17 C1C 0.060 +OBV plan-18 FE 0.060 +OBV plan-18 ND 0.060 +OBV plan-18 C1D 0.060 +OBV plan-18 C4D 0.060 +OBV plan-19 FE 0.060 +OBV plan-19 NB 0.060 +OBV plan-19 C4B 0.060 +OBV plan-19 C1B 0.060 +OBV plan-20 FE 0.060 +OBV plan-20 NA 0.060 +OBV plan-20 C4A 0.060 +OBV plan-20 C1A 0.060 OBV plan-1 C1C 0.020 OBV plan-1 C2C 0.020 OBV plan-1 C3C 0.020 @@ -718,14 +727,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OBV acedrg 290 "dictionary generator" -OBV acedrg_database 12 "data source" -OBV rdkit 2019.09.1 "Chemoinformatics tool" -OBV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OBV servalcat 0.4.62 'optimization tool' +OBV acedrg 311 'dictionary generator' +OBV 'acedrg_database' 12 'data source' +OBV rdkit 2019.09.1 'Chemoinformatics tool' +OBV servalcat 0.4.93 'optimization tool' +OBV metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/ODU.cif b/o/ODU.cif new file mode 100644 index 0000000000..b7987d6863 --- /dev/null +++ b/o/ODU.cif @@ -0,0 +1,135 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ODU ODU tetranitro-nitroso-oxidanyl-ruthenium(2-) NON-POLYMER 16 15 . + +data_comp_ODU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ODU RU1 RU1 RU RU 2.00 -25.711 -19.818 32.424 +ODU N12 N12 N NSP -1 -25.141 -18.954 30.998 +ODU N03 N03 N N 1 -26.632 -18.105 33.233 +ODU N06 N06 N N 1 -23.970 -19.356 33.495 +ODU N09 N09 N N 1 -27.505 -20.331 31.468 +ODU N14 N14 N N 1 -24.809 -21.586 31.737 +ODU O01 O01 O O -1 -26.306 -20.883 34.004 +ODU O04 O04 O O 0 -26.398 -17.135 32.585 +ODU O05 O05 O OC -1 -27.201 -18.349 34.248 +ODU O07 O07 O OC -1 -22.999 -19.427 32.811 +ODU O08 O08 O O 0 -24.260 -19.048 34.606 +ODU O10 O10 O O 0 -27.706 -21.504 31.490 +ODU O11 O11 O OC -1 -28.007 -19.350 31.020 +ODU O13 O13 O O 0 -24.727 -18.327 29.962 +ODU O15 O15 O O 0 -24.894 -21.706 30.555 +ODU O16 O16 O OC -1 -24.271 -22.140 32.642 +ODU H1 H1 H H 0 -27.164 -21.001 34.023 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ODU N12 N(O) +ODU N03 N(O)2 +ODU N06 N(O)2 +ODU N09 N(O)2 +ODU N14 N(O)2 +ODU O01 O(H) +ODU O04 O(NO) +ODU O05 O(NO) +ODU O07 O(NO) +ODU O08 O(NO) +ODU O10 O(NO) +ODU O11 O(NO) +ODU O13 O(N) +ODU O15 O(NO) +ODU O16 O(NO) +ODU H1 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ODU N12 RU1 SINGLE n 1.76 0.01 1.76 0.01 +ODU N14 RU1 SINGLE n 2.09 0.02 2.09 0.02 +ODU N09 RU1 SINGLE n 2.09 0.02 2.09 0.02 +ODU RU1 N03 SINGLE n 2.09 0.02 2.09 0.02 +ODU RU1 N06 SINGLE n 2.09 0.02 2.09 0.02 +ODU RU1 O01 SINGLE n 1.97 0.04 1.97 0.04 +ODU N12 O13 DOUBLE n 1.280 0.0200 1.280 0.0200 +ODU N14 O15 DOUBLE n 1.189 0.0200 1.189 0.0200 +ODU N09 O11 SINGLE n 1.189 0.0200 1.189 0.0200 +ODU N14 O16 SINGLE n 1.189 0.0200 1.189 0.0200 +ODU N09 O10 DOUBLE n 1.189 0.0200 1.189 0.0200 +ODU N03 O04 DOUBLE n 1.189 0.0200 1.189 0.0200 +ODU N06 O07 SINGLE n 1.189 0.0200 1.189 0.0200 +ODU N03 O05 SINGLE n 1.189 0.0200 1.189 0.0200 +ODU N06 O08 DOUBLE n 1.189 0.0200 1.189 0.0200 +ODU O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ODU RU1 N12 O13 180.00 5.0 +ODU RU1 N14 O15 109.47 5.0 +ODU RU1 N14 O16 109.47 5.0 +ODU RU1 N09 O11 109.47 5.0 +ODU RU1 N09 O10 109.47 5.0 +ODU RU1 N03 O04 109.47 5.0 +ODU RU1 N03 O05 109.47 5.0 +ODU RU1 N06 O07 109.47 5.0 +ODU RU1 N06 O08 109.47 5.0 +ODU RU1 O01 H1 109.47 5.0 +ODU O04 N03 O05 139.454 3.00 +ODU O07 N06 O08 139.454 3.00 +ODU O11 N09 O10 139.454 3.00 +ODU O15 N14 O16 139.454 3.00 +ODU N12 RU1 N14 91.81 2.8 +ODU N12 RU1 N09 91.81 2.8 +ODU N12 RU1 N03 91.81 2.8 +ODU N12 RU1 N06 91.81 2.8 +ODU N12 RU1 O01 176.54 1.86 +ODU N14 RU1 N09 89.91 2.39 +ODU N14 RU1 N03 175.99 2.65 +ODU N14 RU1 N06 89.91 2.39 +ODU N14 RU1 O01 88.19 2.82 +ODU N09 RU1 N03 89.91 2.39 +ODU N09 RU1 N06 175.99 2.65 +ODU N09 RU1 O01 88.19 2.82 +ODU N03 RU1 N06 89.91 2.39 +ODU N03 RU1 O01 88.19 2.82 +ODU N06 RU1 O01 88.19 2.82 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ODU acedrg 311 'dictionary generator' +ODU 'acedrg_database' 12 'data source' +ODU rdkit 2019.09.1 'Chemoinformatics tool' +ODU servalcat 0.4.93 'optimization tool' +ODU metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OE9.cif b/o/OE9.cif index 4be0348734..8bcc0568f0 100644 --- a/o/OE9.cif +++ b/o/OE9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OE9 OE9 . NON-POLYMER 81 45 . data_comp_OE9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,88 +20,88 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OE9 ZN1 ZN1 ZN ZN 2.00 1.232 -2.978 -0.413 -OE9 C8 C8 C CR5 0 2.276 -5.842 -1.010 -OE9 C4 C4 C C1 0 -0.245 -0.532 1.622 -OE9 C5 C5 C CR5 0 0.727 -5.947 0.546 -OE9 N3 N3 N NRD5 0 0.934 -0.889 -0.500 -OE9 C2 C2 C C1 0 3.120 -5.336 -2.007 -OE9 N1 N1 N NRD5 0 1.457 -5.089 -0.245 -OE9 C6 C6 C CH1 0 0.787 -7.379 0.050 -OE9 C1 C1 C CR5 0 0.029 -5.460 1.641 -OE9 C10 C10 C CH2 0 -0.481 -7.726 -0.761 -OE9 C11 C11 C CH2 0 -0.952 -9.184 -0.705 -OE9 C12 C12 C C 0 -0.428 -10.060 -1.812 -OE9 C13 C13 C CR5 0 3.127 -4.017 -2.603 -OE9 C14 C14 C CR5 0 3.812 -3.597 -3.738 -OE9 C15 C15 C CR5 0 3.472 -2.234 -3.964 -OE9 C16 C16 C CR5 0 2.614 -1.885 -2.920 -OE9 C17 C17 C CH3 0 4.731 -4.440 -4.579 -OE9 C18 C18 C C1 0 3.958 -1.291 -5.010 -OE9 C19 C19 C C2 0 4.393 -1.461 -6.239 -OE9 C20 C20 C CR5 0 1.284 -0.123 -1.568 -OE9 C21 C21 C CR5 0 0.849 1.168 -1.355 -OE9 C22 C22 C CR5 0 0.219 1.197 -0.138 -OE9 C23 C23 C CR5 0 0.287 -0.077 0.392 -OE9 C24 C24 C CH3 0 1.027 2.350 -2.274 -OE9 C25 C25 C CH2 0 -0.417 2.394 0.524 -OE9 C26 C26 C CH3 0 0.551 3.157 1.418 -OE9 C27 C27 C CR5 0 -0.413 -1.857 2.026 -OE9 C28 C28 C CR5 0 -1.102 -2.403 3.136 -OE9 C29 C29 C CR55 0 -0.961 -3.812 3.041 -OE9 C3 C3 C C1 0 1.994 -0.628 -2.680 -OE9 C30 C30 C CR55 0 -0.218 -4.064 1.901 -OE9 C31 C31 C CH3 0 -1.838 -1.688 4.222 -OE9 C32 C32 C CR5 0 -1.294 -5.095 3.672 -OE9 C33 C33 C CH1 0 -0.622 -6.221 2.788 -OE9 C34 C34 C C 0 0.375 -7.005 3.630 -OE9 C35 C35 C CH3 0 2.697 -6.478 3.862 -OE9 C7 C7 C CH1 0 2.139 -7.339 -0.735 -OE9 C9 C9 C CH3 0 3.325 -7.926 0.041 -OE9 N2 N2 N NRD5 -1 2.393 -2.989 -2.107 -OE9 N4 N4 N NRD5 -1 0.114 -2.888 1.274 -OE9 O1 O1 O O 0 -0.668 -9.909 -2.990 -OE9 O2 O2 O O 0 0.310 -11.081 -1.334 -OE9 O3 O3 O O 0 -1.951 -5.340 4.674 -OE9 O4 O4 O O 0 0.310 -8.193 3.798 -OE9 O5 O5 O O 0 1.307 -6.219 4.195 -OE9 C36 C36 C CH3 0 1.695 -11.184 -1.755 -OE9 H1 H1 H H 0 -0.585 0.120 2.219 -OE9 H2 H2 H H 0 3.718 -5.957 -2.391 -OE9 H32 H32 H H 0 0.847 -7.995 0.827 -OE9 H3 H3 H H 0 -0.327 -7.483 -1.705 -OE9 H4 H4 H H 0 -1.218 -7.158 -0.436 -OE9 H5 H5 H H 0 -1.932 -9.190 -0.747 -OE9 H6 H6 H H 0 -0.700 -9.576 0.160 -OE9 H7 H7 H H 0 5.178 -5.098 -4.022 -OE9 H8 H8 H H 0 5.402 -3.879 -4.997 -OE9 H9 H9 H H 0 4.218 -4.895 -5.266 -OE9 H10 H10 H H 0 3.876 -0.375 -4.795 -OE9 H11 H11 H H 0 4.643 -0.713 -6.755 -OE9 H12 H12 H H 0 4.469 -2.327 -6.602 -OE9 H13 H13 H H 0 0.222 2.892 -2.280 -OE9 H14 H14 H H 0 1.201 2.050 -3.179 -OE9 H15 H15 H H 0 1.774 2.890 -1.967 -OE9 H16 H16 H H 0 -1.182 2.096 1.068 -OE9 H17 H17 H H 0 -0.770 3.006 -0.162 -OE9 H18 H18 H H 0 0.094 3.918 1.821 -OE9 H19 H19 H H 0 1.304 3.476 0.887 -OE9 H20 H20 H H 0 0.879 2.567 2.122 -OE9 H21 H21 H H 0 2.134 -0.002 -3.374 -OE9 H22 H22 H H 0 -2.553 -2.254 4.557 -OE9 H23 H23 H H 0 -2.216 -0.864 3.871 -OE9 H24 H24 H H 0 -1.225 -1.479 4.947 -OE9 H25 H25 H H 0 -1.295 -6.857 2.425 -OE9 H26 H26 H H 0 2.923 -7.391 4.104 -OE9 H27 H27 H H 0 3.266 -5.863 4.352 -OE9 H28 H28 H H 0 2.829 -6.351 2.909 -OE9 H33 H33 H H 0 2.090 -7.844 -1.590 -OE9 H29 H29 H H 0 3.166 -8.872 0.223 -OE9 H30 H30 H H 0 3.440 -7.451 0.885 -OE9 H31 H31 H H 0 4.139 -7.838 -0.487 -OE9 H34 H34 H H 0 1.731 -11.306 -2.718 -OE9 H35 H35 H H 0 2.110 -11.943 -1.316 -OE9 H36 H36 H H 0 2.168 -10.372 -1.513 +OE9 ZN1 ZN1 ZN ZN 2.00 -1.030 -0.170 0.072 +OE9 C8 C8 C CR5 0 1.064 -1.925 -1.467 +OE9 C4 C4 C C1 0 -2.611 2.909 0.621 +OE9 C5 C5 C CR5 0 1.875 0.120 -1.309 +OE9 N3 N3 N NRD5 0 -2.964 0.482 0.684 +OE9 C2 C2 C C1 0 0.263 -3.058 -1.258 +OE9 N1 N1 N NRD5 0 0.789 -0.684 -1.014 +OE9 C6 C6 C CH1 0 3.066 -0.676 -1.828 +OE9 C1 C1 C CR5 0 1.782 1.499 -1.159 +OE9 C10 C10 C CH2 0 4.239 -0.897 -0.843 +OE9 C11 C11 C CH2 0 3.884 -1.049 0.640 +OE9 C12 C12 C C 0 5.004 -1.613 1.465 +OE9 C13 C13 C CR5 0 -1.031 -3.194 -0.617 +OE9 C14 C14 C CR5 0 -1.753 -4.362 -0.395 +OE9 C15 C15 C CR5 0 -2.969 -4.012 0.243 +OE9 C16 C16 C CR5 0 -2.924 -2.624 0.390 +OE9 C17 C17 C CH3 0 -1.347 -5.762 -0.774 +OE9 C18 C18 C C1 0 -3.995 -5.013 0.658 +OE9 C19 C19 C C2 0 -5.243 -4.920 1.052 +OE9 C20 C20 C CR5 0 -3.965 -0.351 1.070 +OE9 C21 C21 C CR5 0 -5.006 0.401 1.570 +OE9 C22 C22 C CR5 0 -4.656 1.720 1.454 +OE9 C23 C23 C CR5 0 -3.387 1.763 0.912 +OE9 C24 C24 C CH3 0 -6.318 -0.117 2.105 +OE9 C25 C25 C CH2 0 -5.486 2.911 1.864 +OE9 C26 C26 C CH3 0 -5.203 3.358 3.293 +OE9 C27 C27 C CR5 0 -1.320 2.965 0.092 +OE9 C28 C28 C CR5 0 -0.530 4.090 -0.254 +OE9 C29 C29 C CR55 0 0.696 3.578 -0.751 +OE9 C3 C3 C C1 0 -3.876 -1.757 0.991 +OE9 C30 C30 C CR55 0 0.615 2.199 -0.677 +OE9 C31 C31 C CH3 0 -0.865 5.541 -0.142 +OE9 C32 C32 C CR5 0 2.011 3.934 -1.295 +OE9 C33 C33 C CH1 0 2.810 2.580 -1.457 +OE9 C34 C34 C C 0 3.950 2.610 -0.455 +OE9 C35 C35 C CH3 0 6.345 2.581 -0.247 +OE9 C7 C7 C CH1 0 2.349 -1.988 -2.287 +OE9 C9 C9 C CH3 0 2.103 -2.063 -3.799 +OE9 N2 N2 N NRD5 -1 -1.731 -2.136 -0.135 +OE9 N4 N4 N NRD5 -1 -0.605 1.814 -0.188 +OE9 O1 O1 O O 0 5.129 -2.784 1.750 +OE9 O2 O2 O O 0 5.860 -0.640 1.851 +OE9 O3 O3 O O 0 2.489 5.025 -1.572 +OE9 O4 O4 O O 0 3.786 2.653 0.736 +OE9 O5 O5 O O 0 5.148 2.575 -1.068 +OE9 C36 C36 C CH3 0 7.019 -0.981 2.656 +OE9 H1 H1 H H 0 -3.002 3.752 0.807 +OE9 H2 H2 H H 0 0.619 -3.869 -1.582 +OE9 H32 H32 H H 0 3.447 -0.199 -2.612 +OE9 H3 H3 H H 0 4.853 -0.133 -0.932 +OE9 H4 H4 H H 0 4.739 -1.699 -1.126 +OE9 H5 H5 H H 0 3.102 -1.636 0.728 +OE9 H6 H6 H H 0 3.635 -0.170 0.999 +OE9 H7 H7 H H 0 -0.696 -5.739 -1.493 +OE9 H8 H8 H H 0 -2.123 -6.260 -1.076 +OE9 H9 H9 H H 0 -0.959 -6.208 -0.004 +OE9 H10 H10 H H 0 -3.701 -5.910 0.673 +OE9 H11 H11 H H 0 -5.708 -5.696 1.319 +OE9 H12 H12 H H 0 -5.688 -4.090 1.034 +OE9 H13 H13 H H 0 -6.656 0.478 2.793 +OE9 H14 H14 H H 0 -6.196 -0.997 2.492 +OE9 H15 H15 H H 0 -6.964 -0.172 1.382 +OE9 H16 H16 H H 0 -6.443 2.696 1.780 +OE9 H17 H17 H H 0 -5.302 3.662 1.254 +OE9 H18 H18 H H 0 -5.763 4.126 3.511 +OE9 H19 H19 H H 0 -4.265 3.607 3.377 +OE9 H20 H20 H H 0 -5.401 2.628 3.908 +OE9 H21 H21 H H 0 -4.547 -2.220 1.467 +OE9 H22 H22 H H 0 -0.048 6.055 -0.032 +OE9 H23 H23 H H 0 -1.442 5.683 0.628 +OE9 H24 H24 H H 0 -1.324 5.832 -0.947 +OE9 H25 H25 H H 0 3.166 2.458 -2.378 +OE9 H26 H26 H H 0 6.364 3.390 0.290 +OE9 H27 H27 H H 0 7.128 2.553 -0.820 +OE9 H28 H28 H H 0 6.341 1.804 0.335 +OE9 H33 H33 H H 0 2.859 -2.810 -2.055 +OE9 H29 H29 H H 0 2.955 -2.062 -4.274 +OE9 H30 H30 H H 0 1.571 -1.298 -4.088 +OE9 H31 H31 H H 0 1.622 -2.884 -4.013 +OE9 H34 H34 H H 0 6.725 -1.389 3.487 +OE9 H35 H35 H H 0 7.525 -0.176 2.851 +OE9 H36 H36 H H 0 7.578 -1.606 2.167 loop_ _chem_comp_acedrg.comp_id @@ -200,10 +199,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OE9 N2 ZN1 SING n 2.04 0.05 2.04 0.05 -OE9 N3 ZN1 SING n 2.04 0.05 2.04 0.05 -OE9 ZN1 N1 SING n 2.04 0.05 2.04 0.05 -OE9 ZN1 N4 SING n 2.04 0.05 2.04 0.05 +OE9 N2 ZN1 SINGLE n 2.08 0.05 2.08 0.05 +OE9 N3 ZN1 SINGLE n 2.08 0.05 2.08 0.05 +OE9 ZN1 N1 SINGLE n 2.08 0.05 2.08 0.05 +OE9 ZN1 N4 SINGLE n 2.08 0.05 2.08 0.05 OE9 C18 C19 DOUBLE n 1.306 0.0200 1.306 0.0200 OE9 C15 C18 SINGLE n 1.456 0.0200 1.456 0.0200 OE9 C14 C17 SINGLE n 1.500 0.0100 1.500 0.0100 @@ -298,165 +297,173 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OE9 C2 C8 N1 124.242 1.50 -OE9 C2 C8 C7 122.183 2.05 -OE9 N1 C8 C7 113.574 1.50 -OE9 C23 C4 C27 124.237 3.00 -OE9 C23 C4 H1 117.882 3.00 -OE9 C27 C4 H1 117.882 3.00 -OE9 N1 C5 C6 113.172 1.50 -OE9 N1 C5 C1 120.852 1.50 -OE9 C6 C5 C1 125.976 1.50 -OE9 C20 N3 C23 105.249 3.00 -OE9 C13 C2 C8 126.280 3.00 -OE9 C13 C2 H2 116.999 3.00 -OE9 C8 C2 H2 116.721 1.50 -OE9 C8 N1 C5 108.091 1.50 -OE9 C7 C6 C5 101.706 1.50 -OE9 C7 C6 C10 112.326 3.00 -OE9 C7 C6 H32 110.493 3.00 -OE9 C5 C6 C10 112.476 3.00 -OE9 C5 C6 H32 110.823 3.00 -OE9 C10 C6 H32 108.352 2.14 -OE9 C5 C1 C30 128.223 3.00 -OE9 C5 C1 C33 126.054 1.50 -OE9 C30 C1 C33 105.724 1.50 -OE9 C6 C10 C11 114.776 1.50 -OE9 C6 C10 H3 108.647 1.50 -OE9 C6 C10 H4 108.647 1.50 -OE9 C11 C10 H3 108.901 1.50 -OE9 C11 C10 H4 108.901 1.50 -OE9 H3 C10 H4 107.711 1.50 -OE9 C10 C11 C12 112.753 3.00 -OE9 C10 C11 H5 108.907 1.50 -OE9 C10 C11 H6 108.907 1.50 -OE9 C12 C11 H5 108.908 1.50 -OE9 C12 C11 H6 108.908 1.50 -OE9 H5 C11 H6 107.539 1.50 -OE9 C11 C12 O1 125.479 1.50 -OE9 C11 C12 O2 111.429 1.71 -OE9 O1 C12 O2 123.102 1.50 -OE9 C14 C13 N2 109.291 1.50 -OE9 C14 C13 C2 128.232 3.00 -OE9 N2 C13 C2 122.477 3.00 -OE9 C17 C14 C15 125.036 3.00 -OE9 C17 C14 C13 126.778 1.50 -OE9 C15 C14 C13 108.186 3.00 -OE9 C18 C15 C14 125.770 3.00 -OE9 C18 C15 C16 126.798 3.00 -OE9 C14 C15 C16 107.432 3.00 -OE9 C15 C16 C3 128.949 3.00 -OE9 C15 C16 N2 109.294 2.29 -OE9 C3 C16 N2 121.757 3.00 -OE9 C14 C17 H7 109.572 1.50 -OE9 C14 C17 H8 109.572 1.50 -OE9 C14 C17 H9 109.572 1.50 -OE9 H7 C17 H8 109.322 1.87 -OE9 H7 C17 H9 109.322 1.87 -OE9 H8 C17 H9 109.322 1.87 -OE9 C19 C18 C15 127.109 3.00 -OE9 C19 C18 H10 116.872 2.59 -OE9 C15 C18 H10 116.019 1.61 -OE9 C18 C19 H11 119.970 1.50 -OE9 C18 C19 H12 119.970 1.50 -OE9 H11 C19 H12 120.061 1.50 -OE9 C3 C20 C21 128.506 3.00 -OE9 C3 C20 N3 122.751 3.00 -OE9 C21 C20 N3 108.743 1.50 -OE9 C24 C21 C20 126.624 1.50 -OE9 C24 C21 C22 124.744 3.00 -OE9 C20 C21 C22 108.632 3.00 -OE9 C21 C22 C25 125.891 1.50 -OE9 C21 C22 C23 108.632 3.00 -OE9 C25 C22 C23 125.476 3.00 -OE9 C22 C23 N3 108.743 1.50 -OE9 C22 C23 C4 128.506 3.00 -OE9 N3 C23 C4 122.751 3.00 -OE9 C21 C24 H13 109.572 1.50 -OE9 C21 C24 H14 109.572 1.50 -OE9 C21 C24 H15 109.572 1.50 -OE9 H13 C24 H14 109.322 1.87 -OE9 H13 C24 H15 109.322 1.87 -OE9 H14 C24 H15 109.322 1.87 -OE9 C22 C25 C26 112.705 1.50 -OE9 C22 C25 H16 109.068 1.50 -OE9 C22 C25 H17 109.068 1.50 -OE9 C26 C25 H16 108.996 1.50 -OE9 C26 C25 H17 108.996 1.50 -OE9 H16 C25 H17 107.849 1.50 -OE9 C25 C26 H18 109.532 1.50 -OE9 C25 C26 H19 109.532 1.50 -OE9 C25 C26 H20 109.532 1.50 -OE9 H18 C26 H19 109.323 2.47 -OE9 H18 C26 H20 109.323 2.47 -OE9 H19 C26 H20 109.323 2.47 -OE9 C4 C27 N4 122.578 3.00 -OE9 C4 C27 C28 128.332 3.00 -OE9 N4 C27 C28 109.090 1.50 -OE9 C27 C28 C29 107.688 3.00 -OE9 C27 C28 C31 126.278 3.00 -OE9 C29 C28 C31 126.034 2.54 -OE9 C30 C29 C28 108.166 3.00 -OE9 C30 C29 C32 108.596 3.00 -OE9 C28 C29 C32 143.238 2.44 -OE9 C16 C3 C20 124.237 3.00 -OE9 C16 C3 H21 117.882 3.00 -OE9 C20 C3 H21 117.882 3.00 -OE9 N4 C30 C1 138.344 3.00 -OE9 N4 C30 C29 108.723 3.00 -OE9 C1 C30 C29 112.932 3.00 -OE9 C28 C31 H22 109.553 1.50 -OE9 C28 C31 H23 109.553 1.50 -OE9 C28 C31 H24 109.553 1.50 -OE9 H22 C31 H23 109.464 1.50 -OE9 H22 C31 H24 109.464 1.50 -OE9 H23 C31 H24 109.464 1.50 -OE9 C29 C32 C33 106.575 1.50 -OE9 C29 C32 O3 130.496 1.50 -OE9 C33 C32 O3 122.928 1.50 -OE9 C1 C33 C34 112.379 1.50 -OE9 C1 C33 C32 104.366 1.50 -OE9 C1 C33 H25 109.659 1.50 -OE9 C34 C33 C32 108.936 3.00 -OE9 C34 C33 H25 108.997 2.84 -OE9 C32 C33 H25 112.478 3.00 -OE9 O5 C34 C33 112.094 1.50 -OE9 O5 C34 O4 123.655 1.75 -OE9 C33 C34 O4 124.250 1.50 -OE9 O5 C35 H26 109.385 1.50 -OE9 O5 C35 H27 109.385 1.50 -OE9 O5 C35 H28 109.385 1.50 -OE9 H26 C35 H27 109.526 2.98 -OE9 H26 C35 H28 109.526 2.98 -OE9 H27 C35 H28 109.526 2.98 -OE9 C8 C7 C9 112.951 1.50 -OE9 C8 C7 C6 101.953 1.50 -OE9 C8 C7 H33 110.632 3.00 -OE9 C9 C7 C6 112.414 1.50 -OE9 C9 C7 H33 106.927 3.00 -OE9 C6 C7 H33 110.907 3.00 -OE9 C7 C9 H29 109.886 1.50 -OE9 C7 C9 H30 109.886 1.50 -OE9 C7 C9 H31 109.886 1.50 -OE9 H29 C9 H30 109.374 2.18 -OE9 H29 C9 H31 109.374 2.18 -OE9 H30 C9 H31 109.374 2.18 -OE9 C16 N2 C13 105.796 3.00 -OE9 C27 N4 C30 106.332 3.00 -OE9 C12 O2 C36 115.992 2.02 -OE9 C35 O5 C34 116.110 1.50 -OE9 O2 C36 H34 109.391 1.50 -OE9 O2 C36 H35 109.391 1.50 -OE9 O2 C36 H36 109.391 1.50 -OE9 H34 C36 H35 109.526 2.98 -OE9 H34 C36 H36 109.526 2.98 -OE9 H35 C36 H36 109.526 2.98 -OE9 N4 ZN1 N3 89.869 4.136 -OE9 N4 ZN1 N2 180.0 7.826 -OE9 N4 ZN1 N1 89.869 4.136 -OE9 N3 ZN1 N2 89.869 4.136 -OE9 N3 ZN1 N1 180.0 7.826 -OE9 N2 ZN1 N1 89.869 4.136 +OE9 ZN1 N2 C16 127.1020 5.0 +OE9 ZN1 N2 C13 127.1020 5.0 +OE9 ZN1 N3 C20 127.3755 5.0 +OE9 ZN1 N3 C23 127.3755 5.0 +OE9 ZN1 N1 C8 125.9545 5.0 +OE9 ZN1 N1 C5 125.9545 5.0 +OE9 ZN1 N4 C27 126.8340 5.0 +OE9 ZN1 N4 C30 126.8340 5.0 +OE9 C2 C8 N1 124.242 1.50 +OE9 C2 C8 C7 122.183 2.05 +OE9 N1 C8 C7 113.574 1.50 +OE9 C23 C4 C27 124.237 3.00 +OE9 C23 C4 H1 117.882 3.00 +OE9 C27 C4 H1 117.882 3.00 +OE9 N1 C5 C6 113.172 1.50 +OE9 N1 C5 C1 120.852 1.50 +OE9 C6 C5 C1 125.976 1.50 +OE9 C20 N3 C23 105.249 3.00 +OE9 C13 C2 C8 126.280 3.00 +OE9 C13 C2 H2 116.999 3.00 +OE9 C8 C2 H2 116.721 1.50 +OE9 C8 N1 C5 108.091 1.50 +OE9 C7 C6 C5 101.706 1.50 +OE9 C7 C6 C10 112.326 3.00 +OE9 C7 C6 H32 110.493 3.00 +OE9 C5 C6 C10 112.476 3.00 +OE9 C5 C6 H32 110.823 3.00 +OE9 C10 C6 H32 108.352 2.14 +OE9 C5 C1 C30 128.223 3.00 +OE9 C5 C1 C33 126.054 1.50 +OE9 C30 C1 C33 105.724 1.50 +OE9 C6 C10 C11 114.776 1.50 +OE9 C6 C10 H3 108.647 1.50 +OE9 C6 C10 H4 108.647 1.50 +OE9 C11 C10 H3 108.901 1.50 +OE9 C11 C10 H4 108.901 1.50 +OE9 H3 C10 H4 107.711 1.50 +OE9 C10 C11 C12 112.753 3.00 +OE9 C10 C11 H5 108.907 1.50 +OE9 C10 C11 H6 108.907 1.50 +OE9 C12 C11 H5 108.908 1.50 +OE9 C12 C11 H6 108.908 1.50 +OE9 H5 C11 H6 107.539 1.50 +OE9 C11 C12 O1 125.479 1.50 +OE9 C11 C12 O2 111.429 1.71 +OE9 O1 C12 O2 123.102 1.50 +OE9 C14 C13 N2 109.291 1.50 +OE9 C14 C13 C2 128.232 3.00 +OE9 N2 C13 C2 122.477 3.00 +OE9 C17 C14 C15 125.036 3.00 +OE9 C17 C14 C13 126.778 1.50 +OE9 C15 C14 C13 108.186 3.00 +OE9 C18 C15 C14 125.770 3.00 +OE9 C18 C15 C16 126.798 3.00 +OE9 C14 C15 C16 107.432 3.00 +OE9 C15 C16 C3 128.949 3.00 +OE9 C15 C16 N2 109.294 2.29 +OE9 C3 C16 N2 121.757 3.00 +OE9 C14 C17 H7 109.572 1.50 +OE9 C14 C17 H8 109.572 1.50 +OE9 C14 C17 H9 109.572 1.50 +OE9 H7 C17 H8 109.322 1.87 +OE9 H7 C17 H9 109.322 1.87 +OE9 H8 C17 H9 109.322 1.87 +OE9 C19 C18 C15 127.109 3.00 +OE9 C19 C18 H10 116.872 2.59 +OE9 C15 C18 H10 116.019 1.61 +OE9 C18 C19 H11 119.970 1.50 +OE9 C18 C19 H12 119.970 1.50 +OE9 H11 C19 H12 120.061 1.50 +OE9 C3 C20 C21 128.506 3.00 +OE9 C3 C20 N3 122.751 3.00 +OE9 C21 C20 N3 108.743 1.50 +OE9 C24 C21 C20 126.624 1.50 +OE9 C24 C21 C22 124.744 3.00 +OE9 C20 C21 C22 108.632 3.00 +OE9 C21 C22 C25 125.891 1.50 +OE9 C21 C22 C23 108.632 3.00 +OE9 C25 C22 C23 125.476 3.00 +OE9 C22 C23 N3 108.743 1.50 +OE9 C22 C23 C4 128.506 3.00 +OE9 N3 C23 C4 122.751 3.00 +OE9 C21 C24 H13 109.572 1.50 +OE9 C21 C24 H14 109.572 1.50 +OE9 C21 C24 H15 109.572 1.50 +OE9 H13 C24 H14 109.322 1.87 +OE9 H13 C24 H15 109.322 1.87 +OE9 H14 C24 H15 109.322 1.87 +OE9 C22 C25 C26 112.705 1.50 +OE9 C22 C25 H16 109.068 1.50 +OE9 C22 C25 H17 109.068 1.50 +OE9 C26 C25 H16 108.996 1.50 +OE9 C26 C25 H17 108.996 1.50 +OE9 H16 C25 H17 107.849 1.50 +OE9 C25 C26 H18 109.532 1.50 +OE9 C25 C26 H19 109.532 1.50 +OE9 C25 C26 H20 109.532 1.50 +OE9 H18 C26 H19 109.323 2.47 +OE9 H18 C26 H20 109.323 2.47 +OE9 H19 C26 H20 109.323 2.47 +OE9 C4 C27 N4 122.578 3.00 +OE9 C4 C27 C28 128.332 3.00 +OE9 N4 C27 C28 109.090 1.50 +OE9 C27 C28 C29 107.688 3.00 +OE9 C27 C28 C31 126.278 3.00 +OE9 C29 C28 C31 126.034 2.54 +OE9 C30 C29 C28 108.166 3.00 +OE9 C30 C29 C32 108.596 3.00 +OE9 C28 C29 C32 143.238 2.44 +OE9 C16 C3 C20 124.237 3.00 +OE9 C16 C3 H21 117.882 3.00 +OE9 C20 C3 H21 117.882 3.00 +OE9 N4 C30 C1 138.344 3.00 +OE9 N4 C30 C29 108.723 3.00 +OE9 C1 C30 C29 112.932 3.00 +OE9 C28 C31 H22 109.553 1.50 +OE9 C28 C31 H23 109.553 1.50 +OE9 C28 C31 H24 109.553 1.50 +OE9 H22 C31 H23 109.464 1.50 +OE9 H22 C31 H24 109.464 1.50 +OE9 H23 C31 H24 109.464 1.50 +OE9 C29 C32 C33 106.575 1.50 +OE9 C29 C32 O3 130.496 1.50 +OE9 C33 C32 O3 122.928 1.50 +OE9 C1 C33 C34 112.379 1.50 +OE9 C1 C33 C32 104.366 1.50 +OE9 C1 C33 H25 109.659 1.50 +OE9 C34 C33 C32 108.936 3.00 +OE9 C34 C33 H25 108.997 2.84 +OE9 C32 C33 H25 112.478 3.00 +OE9 O5 C34 C33 112.094 1.50 +OE9 O5 C34 O4 123.655 1.75 +OE9 C33 C34 O4 124.250 1.50 +OE9 O5 C35 H26 109.385 1.50 +OE9 O5 C35 H27 109.385 1.50 +OE9 O5 C35 H28 109.385 1.50 +OE9 H26 C35 H27 109.526 2.98 +OE9 H26 C35 H28 109.526 2.98 +OE9 H27 C35 H28 109.526 2.98 +OE9 C8 C7 C9 112.951 1.50 +OE9 C8 C7 C6 101.953 1.50 +OE9 C8 C7 H33 110.632 3.00 +OE9 C9 C7 C6 112.414 1.50 +OE9 C9 C7 H33 106.927 3.00 +OE9 C6 C7 H33 110.907 3.00 +OE9 C7 C9 H29 109.886 1.50 +OE9 C7 C9 H30 109.886 1.50 +OE9 C7 C9 H31 109.886 1.50 +OE9 H29 C9 H30 109.374 2.18 +OE9 H29 C9 H31 109.374 2.18 +OE9 H30 C9 H31 109.374 2.18 +OE9 C16 N2 C13 105.796 3.00 +OE9 C27 N4 C30 106.332 3.00 +OE9 C12 O2 C36 115.992 2.02 +OE9 C35 O5 C34 116.110 1.50 +OE9 O2 C36 H34 109.391 1.50 +OE9 O2 C36 H35 109.391 1.50 +OE9 O2 C36 H36 109.391 1.50 +OE9 H34 C36 H35 109.526 2.98 +OE9 H34 C36 H36 109.526 2.98 +OE9 H35 C36 H36 109.526 2.98 +OE9 N4 ZN1 N3 88.06 3.41 +OE9 N4 ZN1 N2 159.23 7.01 +OE9 N4 ZN1 N1 88.06 3.41 +OE9 N3 ZN1 N2 88.06 3.41 +OE9 N3 ZN1 N1 159.23 7.01 +OE9 N2 ZN1 N1 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -468,73 +475,53 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OE9 sp2_sp3_35 C2 C8 C7 C9 -60.000 20.0 6 -OE9 sp2_sp2_75 C13 C2 C8 C7 180.000 5.0 2 -OE9 sp2_sp2_78 H2 C2 C8 N1 180.000 5.0 2 -OE9 sp2_sp2_49 C7 C8 N1 C5 0.000 5.0 1 -OE9 sp2_sp2_99 C11 C12 O2 C36 180.000 5.0 2 -OE9 const_sp2_sp2_1 N2 C13 C14 C15 0.000 0.0 1 -OE9 const_sp2_sp2_4 C2 C13 C14 C17 0.000 0.0 1 -OE9 const_69 C14 C13 N2 C16 0.000 0.0 1 -OE9 const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 -OE9 const_sp2_sp2_8 C17 C14 C15 C18 0.000 0.0 1 -OE9 sp2_sp3_13 C15 C14 C17 H7 150.000 20.0 6 -OE9 const_sp2_sp2_9 C14 C15 C16 N2 0.000 0.0 1 -OE9 const_12 C18 C15 C16 C3 0.000 0.0 1 -OE9 sp2_sp2_57 C14 C15 C18 C19 180.000 5.0 2 -OE9 sp2_sp2_60 C16 C15 C18 H10 180.000 5.0 2 -OE9 sp2_sp2_61 C15 C16 C3 C20 180.000 5.0 2 -OE9 sp2_sp2_64 N2 C16 C3 H21 180.000 5.0 2 -OE9 const_13 C15 C16 N2 C13 0.000 0.0 1 -OE9 sp2_sp2_53 C15 C18 C19 H11 180.000 5.0 2 -OE9 sp2_sp2_56 H10 C18 C19 H12 180.000 5.0 2 -OE9 const_29 N3 C20 C21 C22 0.000 0.0 1 -OE9 const_32 C3 C20 C21 C24 0.000 0.0 1 -OE9 sp2_sp2_65 C21 C20 C3 C16 180.000 5.0 2 -OE9 sp2_sp2_68 N3 C20 C3 H21 180.000 5.0 2 -OE9 const_33 C20 C21 C22 C23 0.000 0.0 1 -OE9 const_36 C24 C21 C22 C25 0.000 0.0 1 -OE9 sp2_sp3_19 C20 C21 C24 H13 150.000 20.0 6 -OE9 sp2_sp2_81 C22 C23 C4 C27 180.000 5.0 2 -OE9 sp2_sp2_84 N3 C23 C4 H1 180.000 5.0 2 -OE9 sp2_sp2_85 C28 C27 C4 C23 180.000 5.0 2 -OE9 sp2_sp2_88 N4 C27 C4 H1 180.000 5.0 2 -OE9 const_37 C21 C22 C23 N3 0.000 0.0 1 -OE9 const_40 C25 C22 C23 C4 0.000 0.0 1 -OE9 sp2_sp3_26 C21 C22 C25 C26 -90.000 20.0 6 -OE9 sp3_sp3_10 C22 C25 C26 H18 180.000 10.0 3 -OE9 const_89 N4 C27 C28 C29 0.000 0.0 1 -OE9 const_92 C4 C27 C28 C31 0.000 0.0 1 -OE9 const_41 C28 C27 N4 C30 0.000 0.0 1 -OE9 const_45 C27 C28 C29 C30 0.000 0.0 1 -OE9 const_48 C31 C28 C29 C32 0.000 0.0 1 -OE9 sp2_sp3_43 C27 C28 C31 H22 150.000 20.0 6 -OE9 const_19 C28 C29 C30 N4 0.000 0.0 1 -OE9 const_22 C32 C29 C30 C1 0.000 0.0 1 -OE9 sp2_sp2_23 C30 C29 C32 C33 0.000 5.0 1 -OE9 sp2_sp2_26 C28 C29 C32 O3 0.000 5.0 1 -OE9 const_43 C29 C30 N4 C27 0.000 0.0 1 -OE9 sp2_sp2_51 C6 C5 N1 C8 0.000 5.0 1 -OE9 sp2_sp3_8 N1 C5 C6 C10 120.000 20.0 6 -OE9 sp2_sp2_93 C33 C1 C5 C6 180.000 5.0 2 -OE9 sp2_sp2_96 C30 C1 C5 N1 180.000 5.0 2 -OE9 sp2_sp3_5 O3 C32 C33 C34 -60.000 20.0 6 -OE9 sp2_sp3_55 O5 C34 C33 C1 0.000 20.0 6 -OE9 sp2_sp2_97 C33 C34 O5 C35 180.000 5.0 2 -OE9 sp3_sp3_38 H26 C35 O5 C34 -60.000 20.0 3 -OE9 sp3_sp3_19 C8 C7 C9 H29 180.000 10.0 3 -OE9 const_27 C21 C20 N3 C23 0.000 0.0 1 -OE9 const_79 C22 C23 N3 C20 0.000 0.0 1 -OE9 sp3_sp3_51 H34 C36 O2 C12 -60.000 20.0 3 -OE9 sp2_sp2_71 C14 C13 C2 C8 180.000 5.0 2 -OE9 sp2_sp2_74 N2 C13 C2 H2 180.000 5.0 2 -OE9 sp3_sp3_5 C10 C6 C7 C9 -60.000 10.0 3 -OE9 sp3_sp3_28 C11 C10 C6 C7 180.000 10.0 3 -OE9 sp2_sp2_15 C33 C1 C30 C29 0.000 5.0 1 -OE9 sp2_sp2_18 C5 C1 C30 N4 0.000 5.0 1 -OE9 sp2_sp3_41 C5 C1 C33 C34 -60.000 20.0 6 -OE9 sp3_sp3_41 C6 C10 C11 C12 180.000 10.0 3 -OE9 sp2_sp3_50 O1 C12 C11 C10 120.000 20.0 6 +OE9 sp2_sp3_1 C2 C8 C7 C9 -60.000 20.0 6 +OE9 sp2_sp2_1 C13 C2 C8 N1 0.000 5.0 2 +OE9 sp2_sp2_2 C2 C8 N1 C5 180.000 5.0 1 +OE9 sp2_sp2_3 C11 C12 O2 C36 180.000 5.0 2 +OE9 const_0 C2 C13 C14 C17 0.000 0.0 1 +OE9 const_1 C2 C13 N2 C16 180.000 0.0 1 +OE9 const_2 C17 C14 C15 C18 0.000 0.0 1 +OE9 sp2_sp3_2 C15 C14 C17 H7 150.000 20.0 6 +OE9 const_3 C18 C15 C16 C3 0.000 0.0 1 +OE9 sp2_sp2_4 C14 C15 C18 C19 180.000 5.0 2 +OE9 sp2_sp2_5 C15 C16 C3 C20 180.000 5.0 2 +OE9 const_4 C3 C16 N2 C13 180.000 0.0 1 +OE9 sp2_sp2_6 C15 C18 C19 H11 180.000 5.0 2 +OE9 const_5 C3 C20 C21 C24 0.000 0.0 1 +OE9 sp2_sp2_7 C21 C20 C3 C16 180.000 5.0 2 +OE9 const_6 C24 C21 C22 C25 0.000 0.0 1 +OE9 sp2_sp3_3 C20 C21 C24 H13 150.000 20.0 6 +OE9 sp2_sp2_8 C22 C23 C4 C27 180.000 5.0 2 +OE9 sp2_sp2_9 N4 C27 C4 C23 0.000 5.0 2 +OE9 const_7 C25 C22 C23 C4 0.000 0.0 1 +OE9 sp2_sp3_4 C21 C22 C25 C26 -90.000 20.0 6 +OE9 sp3_sp3_1 C22 C25 C26 H18 180.000 10.0 3 +OE9 const_8 C4 C27 C28 C31 0.000 0.0 1 +OE9 const_9 C4 C27 N4 C30 180.000 0.0 1 +OE9 const_10 C31 C28 C29 C30 180.000 0.0 1 +OE9 sp2_sp3_5 C27 C28 C31 H22 150.000 20.0 6 +OE9 const_11 C28 C29 C30 N4 0.000 0.0 1 +OE9 sp2_sp2_10 C30 C29 C32 O3 180.000 5.0 1 +OE9 const_12 C1 C30 N4 C27 180.000 0.0 1 +OE9 sp2_sp2_11 C6 C5 N1 C8 0.000 5.0 1 +OE9 sp2_sp3_6 N1 C5 C6 C10 120.000 20.0 6 +OE9 sp2_sp2_12 C30 C1 C5 N1 180.000 5.0 2 +OE9 sp2_sp3_7 O3 C32 C33 C34 -60.000 20.0 6 +OE9 sp2_sp3_8 O5 C34 C33 C1 0.000 20.0 6 +OE9 sp2_sp2_13 O4 C34 O5 C35 0.000 5.0 2 +OE9 sp2_sp3_9 H26 C35 O5 C34 -60.000 20.0 3 +OE9 sp3_sp3_2 C8 C7 C9 H29 180.000 10.0 3 +OE9 const_13 C3 C20 N3 C23 180.000 0.0 1 +OE9 const_14 C4 C23 N3 C20 180.000 0.0 1 +OE9 sp2_sp3_10 H34 C36 O2 C12 -60.000 20.0 3 +OE9 sp2_sp2_14 C14 C13 C2 C8 180.000 5.0 2 +OE9 sp3_sp3_3 C10 C6 C7 C9 -60.000 10.0 3 +OE9 sp3_sp3_4 C11 C10 C6 C7 180.000 10.0 3 +OE9 sp2_sp2_15 C5 C1 C30 N4 0.000 5.0 1 +OE9 sp2_sp3_11 C5 C1 C33 C34 -60.000 20.0 6 +OE9 sp3_sp3_5 C6 C10 C11 C12 180.000 10.0 3 +OE9 sp2_sp3_12 O1 C12 C11 C10 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -545,7 +532,7 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign OE9 chir_1 C6 C5 C7 C10 positive -OE9 chir_2 C33 C34 C32 C1 negative +OE9 chir_2 C33 C34 C32 C1 positive OE9 chir_3 C7 C8 C6 C9 positive loop_ @@ -553,6 +540,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +OE9 plan-15 ZN1 0.060 +OE9 plan-15 N2 0.060 +OE9 plan-15 C16 0.060 +OE9 plan-15 C13 0.060 +OE9 plan-16 ZN1 0.060 +OE9 plan-16 N3 0.060 +OE9 plan-16 C20 0.060 +OE9 plan-16 C23 0.060 +OE9 plan-17 ZN1 0.060 +OE9 plan-17 N1 0.060 +OE9 plan-17 C8 0.060 +OE9 plan-17 C5 0.060 +OE9 plan-18 ZN1 0.060 +OE9 plan-18 N4 0.060 +OE9 plan-18 C27 0.060 +OE9 plan-18 C30 0.060 OE9 plan-1 C13 0.020 OE9 plan-1 C14 0.020 OE9 plan-1 C15 0.020 @@ -661,14 +664,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OE9 acedrg 289 "dictionary generator" -OE9 acedrg_database 12 "data source" -OE9 rdkit 2019.09.1 "Chemoinformatics tool" -OE9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OE9 servalcat 0.4.62 'optimization tool' +OE9 acedrg 311 'dictionary generator' +OE9 'acedrg_database' 12 'data source' +OE9 rdkit 2019.09.1 'Chemoinformatics tool' +OE9 servalcat 0.4.93 'optimization tool' +OE9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OEC.cif b/o/OEC.cif index e4927f14c8..01ff3ac6f1 100644 --- a/o/OEC.cif +++ b/o/OEC.cif @@ -7,62 +7,76 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -OEC OEC "OXYGEN EVOLVING SYSTEM" NON-POLYMER 1 0 . +OEC OEC "OXYGEN EVOLVING SYSTEM" NON-POLYMER 4 0 . data_comp_OEC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OEC MN1 MN MN 0 27.651 40.307 70.757 -OEC MN2 MN MN 0 26.960 39.500 67.929 -OEC MN3 MN MN 0 29.433 38.335 69.265 -OEC MN4 MN MN 0 29.679 38.410 65.970 -OEC O1 O O -2 27.353 41.260 68.944 -OEC O2 O O -2 27.421 38.540 69.704 -OEC O3 O O -2 29.643 40.164 70.211 -OEC O4 O O -2 29.004 39.490 67.602 -OEC CA1 CA CA 0 29.669 41.721 68.333 +OEC MN1 MN1 MN MN 0.00 27.726 40.235 70.557 +OEC MN2 MN2 MN MN 0.00 27.142 39.547 68.086 +OEC MN3 MN3 MN MN 0.00 29.281 38.560 69.256 +OEC MN4 MN4 MN MN 0.00 30.019 38.257 65.885 +OEC O1 O1 O O -2.00 27.171 41.475 68.942 +OEC O2 O2 O O -2.00 27.257 38.322 69.800 +OEC O3 O3 O O -2.00 29.830 40.249 70.396 +OEC O4 O4 O O -2.00 29.104 39.393 67.326 +OEC CA1 CA1 CA CA 0.00 29.522 41.536 68.370 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OEC MN1 O1 SING 2.070 0.04 2.070 0.04 -OEC MN1 O2 SING 2.070 0.04 2.070 0.04 -OEC MN1 O3 SING 2.070 0.04 2.070 0.04 -OEC MN2 O1 SING 2.070 0.04 2.070 0.04 -OEC MN2 O2 SING 2.070 0.04 2.070 0.04 -OEC MN2 O4 SING 2.070 0.04 2.070 0.04 -OEC MN3 O2 SING 2.070 0.04 2.070 0.04 -OEC MN3 O3 SING 2.070 0.04 2.070 0.04 -OEC MN3 O4 SING 2.070 0.04 2.070 0.04 -OEC MN4 O4 SING 2.070 0.04 2.070 0.04 -OEC O1 CA1 SING 2.440 0.04 2.440 0.04 -OEC O3 CA1 SING 2.440 0.04 2.440 0.04 -OEC O4 CA1 SING 2.440 0.04 2.440 0.04 - -loop_ -_acedrg_chem_comp_description_generator.comp_id -_acedrg_chem_comp_description_generator.program_name -_acedrg_chem_comp_description_generator.program_version -_acedrg_chem_comp_description_generator.descriptor -OEC acedrg 300 "dictionary generator" -OEC acedrg_database 12 "data source" +OEC MN1 O1 SING 2.11 0.14 2.11 0.14 +OEC MN1 O2 SING 2.11 0.14 2.11 0.14 +OEC MN1 O3 SING 2.11 0.14 2.11 0.14 +OEC MN2 O1 SING 2.11 0.14 2.11 0.14 +OEC MN2 O2 SING 2.11 0.14 2.11 0.14 +OEC MN2 O4 SING 2.11 0.14 2.11 0.14 +OEC MN3 O2 SING 2.11 0.14 2.11 0.14 +OEC MN3 O3 SING 2.11 0.14 2.11 0.14 +OEC MN3 O4 SING 2.11 0.14 2.11 0.14 +OEC MN4 O4 SING 2.05 0.2 2.05 0.2 +OEC O1 CA1 SING 2.42 0.2 2.42 0.2 +OEC O3 CA1 SING 2.42 0.2 2.42 0.2 +OEC O4 CA1 SING 2.42 0.2 2.42 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OEC servalcat 0.4.88 'optimization tool' +OEC acedrg 311 'dictionary generator' +OEC 'acedrg_database' 12 'data source' +OEC rdkit 2019.09.1 'Chemoinformatics tool' +OEC metalCoord 0.1.63 'metal coordination analysis' +OEC servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OEC O1 MN1 O2 101.54 5.0 +OEC O1 MN1 O3 101.53 5.0 +OEC O2 MN1 O3 101.54 5.0 +OEC O1 MN2 O2 101.54 5.0 +OEC O1 MN2 O4 101.54 5.0 +OEC O2 MN2 O4 101.53 5.0 +OEC O2 MN3 O3 101.54 5.0 +OEC O2 MN3 O4 101.54 5.0 +OEC O3 MN3 O4 101.53 5.0 diff --git a/o/OER.cif b/o/OER.cif index 46ac63c056..c56eab69a0 100644 --- a/o/OER.cif +++ b/o/OER.cif @@ -13,22 +13,23 @@ data_comp_OER loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OER O1 O O -2.00 -26.732 36.885 -61.244 -OER MN1 MN MN 0.00 -25.443 35.617 -60.588 -OER SR1 SR SR 2.00 -28.355 36.826 -59.221 -OER O2 O O -2.00 -28.694 34.900 -60.954 -OER MN2 MN MN 0.00 -27.494 35.495 -62.338 -OER O3 O O -2.00 -26.156 34.271 -61.708 -OER MN3 MN MN 0.00 -27.324 33.712 -60.292 -OER O4 O O -2.00 -28.483 33.171 -58.861 -OER MN4 MN MN 0.00 -27.264 34.049 -57.664 -OER O5 O O -2.00 -26.501 35.017 -59.137 +OER O1 O1 O O -2.00 -26.732 36.885 -61.244 +OER MN1 MN1 MN MN 0.00 -25.443 35.617 -60.588 +OER SR1 SR1 SR SR 2.00 -28.354 36.826 -59.221 +OER O2 O2 O O -2.00 -28.694 34.900 -60.954 +OER MN2 MN2 MN MN 0.00 -27.494 35.495 -62.338 +OER O3 O3 O O -2.00 -26.156 34.271 -61.708 +OER MN3 MN3 MN MN 0.00 -27.324 33.712 -60.292 +OER O4 O4 O O -2.00 -28.483 33.171 -58.861 +OER MN4 MN4 MN MN 0.00 -27.264 34.049 -57.664 +OER O5 O5 O O -2.00 -26.502 35.017 -59.137 loop_ _chem_comp_bond.comp_id @@ -60,11 +61,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OER acedrg 302 'dictionary generator' +OER acedrg 311 'dictionary generator' OER 'acedrg_database' 12 'data source' OER rdkit 2019.09.1 'Chemoinformatics tool' -OER servalcat 0.4.92 'optimization tool' -OER metalCoord 0.1.51 'metal coordination analysis' +OER metalCoord 0.1.63 'metal coordination analysis' +OER servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -73,19 +74,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OER O3 MN1 O1 90.683 6.849 -OER O3 MN1 O5 89.997 6.218 -OER O1 MN1 O5 90.683 6.849 -OER O2 MN2 O3 90.01 6.547 -OER O2 MN2 O1 90.01 6.547 -OER O3 MN2 O1 90.01 6.547 -OER O2 MN3 O3 90.01 6.553 -OER O2 MN3 O4 90.01 6.553 -OER O2 MN3 O5 90.01 6.553 -OER O3 MN3 O4 180.0 10.19 -OER O3 MN3 O5 90.01 6.553 -OER O4 MN3 O5 90.01 6.553 -OER O4 MN4 O5 90.01 6.546 -OER O2 SR1 O1 74.268 8.197 -OER O2 SR1 O5 73.347 5.822 -OER O1 SR1 O5 97.334 13.443 +OER O3 MN1 O1 90.68 6.85 +OER O3 MN1 O5 90.0 6.22 +OER O1 MN1 O5 90.68 6.85 +OER O2 MN2 O3 90.01 6.54 +OER O2 MN2 O1 90.01 6.54 +OER O3 MN2 O1 90.01 6.54 +OER O2 MN3 O3 90.01 6.54 +OER O2 MN3 O4 90.01 6.54 +OER O2 MN3 O5 90.01 6.54 +OER O3 MN3 O4 180.0 10.18 +OER O3 MN3 O5 90.01 6.54 +OER O4 MN3 O5 90.01 6.54 +OER O4 MN4 O5 90.01 6.54 +OER O2 SR1 O1 74.27 8.2 +OER O2 SR1 O5 73.35 5.82 +OER O1 SR1 O5 97.33 13.44 diff --git a/o/OEX.cif b/o/OEX.cif index 2ccbb6fd8d..48d949496b 100644 --- a/o/OEX.cif +++ b/o/OEX.cif @@ -13,22 +13,23 @@ data_comp_OEX loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OEX O1 O O -2.00 -26.459 -36.665 204.091 -OEX CA1 CA CA 0.00 -28.002 -36.470 202.240 -OEX MN1 MN MN 0.00 -25.232 -35.342 203.421 -OEX O2 O O -2.00 -28.462 -34.652 203.789 -OEX MN2 MN MN 0.00 -27.281 -35.295 205.174 -OEX O3 O O -2.00 -25.939 -34.046 204.603 -OEX MN3 MN MN 0.00 -27.104 -33.416 203.216 -OEX O4 O O -2.00 -28.261 -32.798 201.814 -OEX MN4 MN MN 0.00 -27.193 -33.792 200.565 -OEX O5 O O -2.00 -26.339 -34.710 202.020 +OEX O1 O1 O O -2.00 -26.458 -36.659 204.059 +OEX CA1 CA1 CA CA 0.00 -28.020 -36.455 202.225 +OEX MN1 MN1 MN MN 0.00 -25.243 -35.326 203.388 +OEX O2 O2 O O -2.00 -28.471 -34.652 203.794 +OEX MN2 MN2 MN MN 0.00 -27.273 -35.301 205.161 +OEX O3 O3 O O -2.00 -25.942 -34.043 204.587 +OEX MN3 MN3 MN MN 0.00 -27.124 -33.406 203.217 +OEX O4 O4 O O -2.00 -28.296 -32.780 201.831 +OEX MN4 MN4 MN MN 0.00 -27.231 -33.754 200.565 +OEX O5 O5 O O -2.00 -26.365 -34.687 202.002 loop_ _chem_comp_bond.comp_id @@ -49,10 +50,10 @@ OEX MN1 O3 SING 1.89 0.03 1.89 0.03 OEX O2 MN2 SING 1.92 0.05 1.92 0.05 OEX O2 MN3 SING 1.92 0.05 1.92 0.05 OEX MN2 O3 SING 1.92 0.05 1.92 0.05 -OEX MN4 O5 SING 1.92 0.05 1.92 0.05 +OEX MN4 O5 SING 1.92 0.04 1.92 0.04 OEX O3 MN3 SING 1.92 0.05 1.92 0.05 OEX MN3 O4 SING 1.92 0.05 1.92 0.05 -OEX O4 MN4 SING 1.92 0.05 1.92 0.05 +OEX O4 MN4 SING 1.92 0.04 1.92 0.04 OEX MN3 O5 SING 1.92 0.05 1.92 0.05 loop_ @@ -60,11 +61,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OEX acedrg 302 'dictionary generator' +OEX acedrg 311 'dictionary generator' OEX 'acedrg_database' 12 'data source' OEX rdkit 2019.09.1 'Chemoinformatics tool' -OEX servalcat 0.4.92 'optimization tool' -OEX metalCoord 0.1.51 'metal coordination analysis' +OEX metalCoord 0.1.63 'metal coordination analysis' +OEX servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -73,19 +74,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OEX O5 CA1 O2 72.699 7.124 -OEX O5 CA1 O1 79.19 6.094 -OEX O2 CA1 O1 79.19 6.094 -OEX O5 MN1 O3 89.997 6.218 -OEX O5 MN1 O1 90.683 6.849 -OEX O3 MN1 O1 90.683 6.849 -OEX O2 MN2 O3 90.011 6.549 -OEX O2 MN2 O1 90.011 6.549 -OEX O3 MN2 O1 90.011 6.549 -OEX O4 MN3 O5 90.01 6.552 -OEX O4 MN3 O2 90.01 6.552 -OEX O4 MN3 O3 180.0 10.184 -OEX O5 MN3 O2 90.01 6.552 -OEX O5 MN3 O3 90.01 6.552 -OEX O2 MN3 O3 90.01 6.552 -OEX O4 MN4 O5 90.011 6.554 +OEX O5 CA1 O2 72.7 7.12 +OEX O5 CA1 O1 79.19 6.09 +OEX O2 CA1 O1 79.19 6.09 +OEX O5 MN1 O3 90.0 6.22 +OEX O5 MN1 O1 90.68 6.85 +OEX O3 MN1 O1 90.68 6.85 +OEX O2 MN2 O3 90.01 6.53 +OEX O2 MN2 O1 90.01 6.53 +OEX O3 MN2 O1 90.01 6.53 +OEX O4 MN3 O5 90.01 6.54 +OEX O4 MN3 O2 90.01 6.54 +OEX O4 MN3 O3 180.0 10.17 +OEX O5 MN3 O2 90.01 6.54 +OEX O5 MN3 O3 90.01 6.54 +OEX O2 MN3 O3 90.01 6.54 +OEX O4 MN4 O5 90.01 6.55 diff --git a/o/OEY.cif b/o/OEY.cif index a38b74fbf3..0d075eb64d 100644 --- a/o/OEY.cif +++ b/o/OEY.cif @@ -10,8 +10,6 @@ _chem_comp.desc_level OEY OEY "CA-MN4-O6 CLUSTER" NON-POLYMER 6 6 . data_comp_OEY -_chem_comp.pdbx_type HETAIN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -22,17 +20,17 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OEY CA1 CA1 CA CA 5.00 28.185 -37.728 -58.761 -OEY MN1 MN1 MN MN 5.00 25.066 -36.193 -60.458 -OEY MN2 MN2 MN MN 6.00 27.181 -35.821 -61.862 -OEY MN3 MN3 MN MN 7.00 27.444 -34.157 -59.836 -OEY MN4 MN4 MN MN 3.00 27.345 -33.931 -57.678 -OEY O1 O1 O O -2 26.688 -37.201 -60.657 -OEY O2 O2 O O -2 28.343 -35.750 -60.364 -OEY O3 O3 O O -2 25.971 -34.619 -60.980 -OEY O4 O4 O O -2 28.934 -33.677 -58.724 -OEY O5 O5 O O -1 26.999 -35.563 -58.627 -OEY O6 O6 O O -1 25.543 -35.807 -58.672 +OEY MN1 MN1 MN MN 5.00 25.297 -36.110 -60.585 +OEY MN2 MN2 MN MN 6.00 27.583 -36.144 -62.269 +OEY MN3 MN3 MN MN 7.00 27.484 -33.982 -60.054 +OEY MN4 MN4 MN MN 3.00 27.567 -34.451 -57.165 +OEY CA1 CA1 CA CA 5.00 27.913 -37.392 -59.156 +OEY O1 O1 O O -2 26.641 -37.601 -61.124 +OEY O2 O2 O O -2 28.593 -35.622 -60.698 +OEY O3 O3 O O -2 26.226 -34.755 -61.548 +OEY O4 O4 O O -2 28.009 -33.010 -58.261 +OEY O5 O5 O O -1 26.935 -35.353 -58.541 +OEY O6 O6 O O -1 25.472 -35.561 -58.591 loop_ _chem_comp_acedrg.comp_id @@ -55,21 +53,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OEY O1 MN1 SING n 1.92 0.03 1.92 0.03 -OEY O1 MN2 SING n 1.92 0.05 1.92 0.05 -OEY MN1 O3 SING n 1.89 0.03 1.89 0.03 -OEY MN1 O6 SING n 1.89 0.03 1.89 0.03 -OEY O2 MN2 SING n 1.92 0.05 1.92 0.05 -OEY O2 MN3 SING n 1.92 0.04 1.92 0.04 -OEY MN2 O3 SING n 1.92 0.05 1.92 0.05 -OEY O3 MN3 SING n 1.92 0.04 1.92 0.04 -OEY MN3 O4 SING n 1.92 0.04 1.92 0.04 -OEY MN3 O5 SING n 1.92 0.04 1.92 0.04 -OEY O4 MN4 SING n 1.92 0.05 1.92 0.05 -OEY MN4 O5 SING n 1.92 0.05 1.92 0.05 -OEY O5 CA1 SING n 2.4 0.1 2.4 0.1 -OEY O1 CA1 SING n 2.4 0.1 2.4 0.1 -OEY O2 CA1 SING n 2.4 0.1 2.4 0.1 +OEY O1 MN1 SINGLE n 2.11 0.14 2.11 0.14 +OEY O1 MN2 SINGLE n 2.11 0.14 2.11 0.14 +OEY MN1 O3 SINGLE n 2.11 0.14 2.11 0.14 +OEY MN1 O6 SINGLE n 2.11 0.14 2.11 0.14 +OEY O2 MN2 SINGLE n 2.11 0.14 2.11 0.14 +OEY O2 MN3 SINGLE n 2.07 0.04 2.07 0.04 +OEY MN2 O3 SINGLE n 2.11 0.14 2.11 0.14 +OEY O3 MN3 SINGLE n 2.08 0.04 2.08 0.04 +OEY MN3 O4 SINGLE n 2.08 0.04 2.08 0.04 +OEY MN3 O5 SINGLE n 2.08 0.04 2.08 0.04 +OEY O4 MN4 SINGLE n 2.11 0.14 2.11 0.14 +OEY MN4 O5 SINGLE n 2.11 0.14 2.11 0.14 +OEY O5 CA1 SINGLE n 2.4 0.1 2.4 0.1 +OEY O1 CA1 SINGLE n 2.4 0.1 2.4 0.1 +OEY O2 CA1 SINGLE n 2.440 0.04 2.440 0.04 OEY O5 O6 SINGLE n 1.477 0.0200 1.477 0.0200 loop_ @@ -79,34 +77,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OEY MN1 O6 O5 109.47 5.0 -OEY MN3 O5 O6 109.47 5.0 -OEY MN4 O5 O6 109.47 5.0 -OEY CA1 O5 O6 109.47 5.0 -OEY O5 CA1 O1 63.908 5.0 -OEY O5 CA1 O2 35.381 5.0 -OEY O1 CA1 O2 36.466 5.0 -OEY O1 MN1 O3 90.683 6.849 -OEY O1 MN1 O6 90.683 6.849 -OEY O3 MN1 O6 89.997 6.218 -OEY O1 MN2 O2 90.01 6.546 -OEY O1 MN2 O3 90.01 6.546 -OEY O2 MN2 O3 90.01 6.546 -OEY O4 MN3 O5 90.01 6.546 -OEY O4 MN3 O2 90.01 6.546 -OEY O4 MN3 O3 180.0 10.194 -OEY O5 MN3 O2 90.01 6.546 -OEY O5 MN3 O3 90.01 6.546 -OEY O2 MN3 O3 90.01 6.546 -OEY O4 MN4 O5 90.01 6.557 +OEY MN1 O1 MN2 109.47 5.0 +OEY MN1 O1 CA1 109.47 5.0 +OEY MN1 O3 MN2 109.47 5.0 +OEY MN1 O3 MN3 109.47 5.0 +OEY MN1 O6 O5 109.47 5.0 +OEY MN2 O1 CA1 109.47 5.0 +OEY MN2 O2 MN3 109.47 5.0 +OEY MN2 O2 CA1 109.47 5.0 +OEY MN2 O3 MN3 109.47 5.0 +OEY MN3 O2 CA1 109.47 5.0 +OEY MN3 O4 MN4 109.47 5.0 +OEY MN3 O5 MN4 109.47 5.0 +OEY MN3 O5 O6 109.47 5.0 +OEY MN3 O5 CA1 109.47 5.0 +OEY MN4 O5 O6 109.47 5.0 +OEY MN4 O5 CA1 109.47 5.0 +OEY CA1 O5 O6 109.47 5.0 +OEY O5 CA1 O1 120.0 5.0 +OEY O1 MN1 O3 120.0 5.0 +OEY O1 MN1 O6 120.0 5.0 +OEY O3 MN1 O6 120.0 5.0 +OEY O1 MN2 O2 101.54 5.0 +OEY O1 MN2 O3 101.54 5.0 +OEY O2 MN2 O3 101.53 5.0 +OEY O2 MN3 O3 105.21 13.22 +OEY O2 MN3 O4 105.21 13.22 +OEY O2 MN3 O5 105.21 13.22 +OEY O3 MN3 O4 109.86 15.06 +OEY O3 MN3 O5 109.86 15.06 +OEY O4 MN3 O5 109.86 15.06 +OEY O4 MN4 O5 120.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OEY acedrg 302 'dictionary generator' +OEY acedrg 311 'dictionary generator' OEY 'acedrg_database' 12 'data source' OEY rdkit 2019.09.1 'Chemoinformatics tool' -OEY servalcat 0.4.92 'optimization tool' -OEY metalCoord 0.1.51 'metal coordination analysis' +OEY servalcat 0.4.93 'optimization tool' +OEY metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OFE.cif b/o/OFE.cif index c3e08d832d..8c82e7ec28 100644 --- a/o/OFE.cif +++ b/o/OFE.cif @@ -16,11 +16,11 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -OFE FE FE FE 0.00 4.078 -1.042 53.139 -OFE O O O -2.00 4.729 0.497 52.059 +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +OFE FE FE FE 0.00 3.789 -0.349 53.372 +OFE O O O -2.00 5.018 -0.196 51.826 loop_ _chem_comp_bond.comp_id @@ -31,15 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OFE FE O DOUB 1.99 0.07 1.99 0.07 +OFE FE O DOUB 1.98 0.2 1.98 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OFE acedrg 302 'dictionary generator' +OFE acedrg 311 'dictionary generator' OFE 'acedrg_database' 12 'data source' OFE rdkit 2019.09.1 'Chemoinformatics tool' -OFE metalCoord 0.1.51 'metal coordination analysis' -OFE servalcat 0.4.92 'optimization tool' +OFE metalCoord 0.1.63 'metal coordination analysis' +OFE servalcat 0.4.93 'optimization tool' diff --git a/o/OFO.cif b/o/OFO.cif index 27c19870b3..5320ad6df9 100644 --- a/o/OFO.cif +++ b/o/OFO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OFO OFO "HYDROXY DIIRON-OXO MOIETY" NON-POLYMER 3 2 . data_comp_OFO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,11 +20,11 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OFO FE1 FE1 FE FE 2.00 22.116 44.935 11.678 -OFO FE2 FE2 FE FE 3.00 19.689 45.822 13.860 -OFO O O O O -2 21.109 46.152 12.520 -OFO OH OH O O -1 19.295 47.812 13.933 -OFO HO HO H H 0 18.438 47.936 13.938 +OFO FE1 FE1 FE FE 2.00 21.903 45.039 11.915 +OFO FE2 FE2 FE FE 3.00 19.319 45.479 13.533 +OFO O O O O -2 21.037 46.245 12.915 +OFO OH OH O O -1 18.676 47.335 14.047 +OFO HO HO H H 0 17.810 47.350 14.051 loop_ _chem_comp_tree.comp_id @@ -57,9 +56,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OFO FE1 O SING n 1.79 0.01 1.79 0.01 -OFO O FE2 SING n 1.98 0.09 1.98 0.09 -OFO FE2 OH SING n 2.03 0.08 2.03 0.08 +OFO FE1 O SINGLE n 1.79 0.01 1.79 0.01 +OFO O FE2 SINGLE n 1.98 0.09 1.98 0.09 +OFO FE2 OH SINGLE n 2.03 0.08 2.03 0.08 OFO OH HO SINGLE n 0.972 0.0180 0.866 0.0200 loop_ @@ -69,22 +68,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OFO FE2 OH HO 109.47 5.0 -OFO OH FE2 O 90.017 8.786 +OFO FE1 O FE2 109.47 5.0 +OFO FE2 OH HO 109.47 5.0 +OFO OH FE2 O 90.02 8.79 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OFO acedrg 289 "dictionary generator" -OFO acedrg_database 12 "data source" -OFO rdkit 2019.09.1 "Chemoinformatics tool" -OFO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OFO servalcat 0.4.62 'optimization tool' +OFO acedrg 311 'dictionary generator' +OFO 'acedrg_database' 12 'data source' +OFO rdkit 2019.09.1 'Chemoinformatics tool' +OFO servalcat 0.4.93 'optimization tool' +OFO metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OHX.cif b/o/OHX.cif index 8c5748936e..dbe204468a 100644 --- a/o/OHX.cif +++ b/o/OHX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OHX OHX "osmium (III) hexammine" NON-POLYMER 18 6 . data_comp_OHX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,25 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OHX OS OS OS OS 6.00 74.152 -4.460 29.677 -OHX N1 N1 N N -1 75.311 -3.034 28.746 -OHX N2 N2 N N -1 73.647 -5.251 27.843 -OHX N3 N3 N N -1 74.658 -3.667 31.510 -OHX N4 N4 N N -1 75.782 -5.716 29.767 -OHX N5 N5 N N -1 72.521 -3.203 29.589 -OHX N6 N6 N N -1 72.991 -5.886 30.606 -OHX HN1 HN1 H H 0 74.868 -2.698 28.049 -OHX HN1A HN1A H H 0 76.062 -3.411 28.446 -OHX HN2 HN2 H H 0 72.883 -5.706 27.916 -OHX HN2A HN2A H H 0 74.285 -5.815 27.577 -OHX HN3 HN3 H H 0 74.021 -3.103 31.776 -OHX HN3A HN3A H H 0 75.423 -3.214 31.437 -OHX HN4 HN4 H H 0 75.573 -6.443 30.239 -OHX HN4A HN4A H H 0 76.456 -5.299 30.178 -OHX HN5 HN5 H H 0 71.846 -3.620 29.181 -OHX HN5A HN5A H H 0 72.730 -2.477 29.115 -OHX HN6 HN6 H H 0 72.240 -5.509 30.907 -OHX HN6A HN6A H H 0 73.434 -6.223 31.303 +OHX OS OS OS OS 6.00 74.130 -4.476 29.665 +OHX N1 N1 N N -1 75.334 -3.151 28.646 +OHX N2 N2 N N -1 73.504 -5.325 27.896 +OHX N3 N3 N N -1 74.672 -3.623 31.461 +OHX N4 N4 N N -1 75.722 -5.784 29.716 +OHX N5 N5 N N -1 72.533 -3.183 29.526 +OHX N6 N6 N N -1 72.996 -5.854 30.695 +OHX HN1 HN1 H H 0 74.888 -2.821 27.947 +OHX HN1A HN1A H H 0 76.056 -3.577 28.343 +OHX HN2 HN2 H H 0 72.736 -5.758 28.030 +OHX HN2A HN2A H H 0 74.113 -5.914 27.617 +OHX HN3 HN3 H H 0 74.041 -3.047 31.719 +OHX HN3A HN3A H H 0 75.437 -3.174 31.358 +OHX HN4 HN4 H H 0 75.533 -6.461 30.264 +OHX HN4A HN4A H H 0 76.443 -5.362 30.027 +OHX HN5 HN5 H H 0 71.806 -3.634 29.275 +OHX HN5A HN5A H H 0 72.705 -2.562 28.909 +OHX HN6 HN6 H H 0 72.243 -5.468 30.976 +OHX HN6A HN6A H H 0 73.449 -6.138 31.408 loop_ _chem_comp_tree.comp_id @@ -100,12 +99,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OHX N2 OS SING n 2.06 0.06 2.06 0.06 -OHX N1 OS SING n 2.06 0.06 2.06 0.06 -OHX N5 OS SING n 2.06 0.06 2.06 0.06 -OHX OS N4 SING n 2.06 0.06 2.06 0.06 -OHX OS N6 SING n 2.06 0.06 2.06 0.06 -OHX OS N3 SING n 2.06 0.06 2.06 0.06 +OHX N2 OS SINGLE n 2.06 0.06 2.06 0.06 +OHX N1 OS SINGLE n 2.06 0.06 2.06 0.06 +OHX N5 OS SINGLE n 2.06 0.06 2.06 0.06 +OHX OS N4 SINGLE n 2.06 0.06 2.06 0.06 +OHX OS N6 SINGLE n 2.06 0.06 2.06 0.06 +OHX OS N3 SINGLE n 2.06 0.06 2.06 0.06 OHX N1 HN1 SINGLE n 1.013 0.0120 0.892 0.0200 OHX N1 HN1A SINGLE n 1.013 0.0120 0.892 0.0200 OHX N2 HN2 SINGLE n 1.013 0.0120 0.892 0.0200 @@ -144,35 +143,29 @@ OHX HN3 N3 HN3A 108.363 3.00 OHX HN4 N4 HN4A 108.363 3.00 OHX HN5 N5 HN5A 108.363 3.00 OHX HN6 N6 HN6A 108.363 3.00 -OHX N6 OS N3 90.233 8.355 -OHX N6 OS N2 90.233 8.355 -OHX N6 OS N4 90.233 8.355 -OHX N6 OS N1 174.373 9.369 -OHX N6 OS N5 90.233 8.355 -OHX N3 OS N2 174.373 9.369 -OHX N3 OS N4 90.233 8.355 -OHX N3 OS N1 90.233 8.355 -OHX N3 OS N5 90.233 8.355 -OHX N2 OS N4 90.233 8.355 -OHX N2 OS N1 90.233 8.355 -OHX N2 OS N5 90.233 8.355 -OHX N4 OS N1 90.233 8.355 -OHX N4 OS N5 174.373 9.369 -OHX N1 OS N5 90.233 8.355 +OHX N6 OS N3 90.23 8.35 +OHX N6 OS N2 90.23 8.35 +OHX N6 OS N4 90.23 8.35 +OHX N6 OS N1 174.37 9.37 +OHX N6 OS N5 90.23 8.35 +OHX N3 OS N2 174.37 9.37 +OHX N3 OS N4 90.23 8.35 +OHX N3 OS N1 90.23 8.35 +OHX N3 OS N5 90.23 8.35 +OHX N2 OS N4 90.23 8.35 +OHX N2 OS N1 90.23 8.35 +OHX N2 OS N5 90.23 8.35 +OHX N4 OS N1 90.23 8.35 +OHX N4 OS N5 174.37 9.37 +OHX N1 OS N5 90.23 8.35 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OHX acedrg 290 "dictionary generator" -OHX acedrg_database 12 "data source" -OHX rdkit 2019.09.1 "Chemoinformatics tool" -OHX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OHX servalcat 0.4.62 'optimization tool' +OHX acedrg 311 'dictionary generator' +OHX 'acedrg_database' 12 'data source' +OHX rdkit 2019.09.1 'Chemoinformatics tool' +OHX servalcat 0.4.93 'optimization tool' +OHX metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OL3.cif b/o/OL3.cif index 5dae4e1e7c..609bb65760 100644 --- a/o/OL3.cif +++ b/o/OL3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OL3 OL3 N-biotin-C-Co4(mu3-O)4(OAc)(Py)4(H2O)3-beta-alanine NON-POLYMER 101 56 . data_comp_OL3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,111 +20,111 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OL3 CO4 CO4 CO CO 9.00 -2.705 -2.090 -16.931 -OL3 CO1 CO1 CO CO 9.00 -0.819 -3.466 -18.971 -OL3 CO3 CO3 CO CO 7.00 -2.159 -1.322 -19.758 -OL3 CO2 CO2 CO CO 9.00 -3.896 -3.534 -18.993 -OL3 O04 O04 O O 0 -14.279 1.241 -7.921 -OL3 C13 C13 C CR5 0 -13.129 0.893 -8.226 -OL3 N03 N03 N NH1 0 -12.078 0.813 -7.391 -OL3 C11 C11 C CH1 0 -10.880 0.310 -8.027 -OL3 C10 C10 C CH2 0 -10.479 -1.083 -7.541 -OL3 S01 S01 S S2 0 -11.243 -2.261 -8.650 -OL3 N02 N02 N NH1 0 -12.711 0.532 -9.454 -OL3 C12 C12 C CH1 0 -11.295 0.240 -9.520 -OL3 C09 C09 C CH1 0 -10.900 -1.176 -10.069 -OL3 C08 C08 C CH2 0 -11.569 -1.685 -11.350 -OL3 C07 C07 C CH2 0 -10.904 -2.881 -12.043 -OL3 C06 C06 C CH2 0 -11.645 -3.394 -13.288 -OL3 C05 C05 C CH2 0 -10.934 -4.472 -14.105 -OL3 C01 C01 C C 0 -9.812 -3.913 -14.953 -OL3 O01 O01 O O 0 -10.069 -3.288 -15.994 -OL3 N01 N01 N NH1 0 -8.555 -4.036 -14.490 -OL3 C02 C02 C CH2 0 -7.404 -3.195 -14.803 -OL3 C37 C37 C CH2 0 -6.783 -3.463 -16.177 -OL3 C04 C04 C CH1 0 -5.266 -3.596 -16.252 -OL3 O14 O14 O OC -1 -4.966 -4.347 -17.419 -OL3 O03 O03 O OC -1 -4.694 -2.298 -16.320 -OL3 O05 O05 O O -2 -2.364 -4.001 -17.673 -OL3 O07 O07 O O -2 -1.010 -1.616 -18.048 -OL3 N07 N07 N NRD6 0 -1.749 -2.597 -15.090 -OL3 C44 C44 C CR16 0 -2.102 -3.488 -14.158 -OL3 C43 C43 C CR16 0 -1.477 -3.593 -12.947 -OL3 C42 C42 C CR16 0 -0.442 -2.750 -12.668 -OL3 C41 C41 C CR16 0 -0.060 -1.831 -13.600 -OL3 C40 C40 C CR16 0 -0.732 -1.784 -14.790 -OL3 N04 N04 N NRD6 0 0.599 -3.983 -17.480 -OL3 C22 C22 C CR16 0 1.623 -3.181 -17.175 -OL3 C21 C21 C CR16 0 2.430 -3.376 -16.089 -OL3 C20 C20 C CR16 0 2.183 -4.440 -15.272 -OL3 C19 C19 C CR16 0 1.144 -5.276 -15.559 -OL3 C18 C18 C CR16 0 0.380 -5.018 -16.663 -OL3 O12 O12 O O -2 -3.780 -1.500 -18.516 -OL3 N06 N06 N NRD6 0 -3.237 -0.333 -21.326 -OL3 C34 C34 C CR16 0 -3.269 -0.973 -22.500 -OL3 C35 C35 C CR16 0 -3.886 -0.473 -23.612 -OL3 C30 C30 C CR16 0 -4.501 0.741 -23.530 -OL3 C29 C29 C CR16 0 -4.484 1.419 -22.346 -OL3 C28 C28 C CR16 0 -3.846 0.856 -21.275 -OL3 O11 O11 O OC -1 -0.389 -0.759 -20.672 -OL3 C16 C16 C CH1 0 0.282 -1.857 -21.263 -OL3 C17 C17 C CH3 0 1.386 -1.433 -22.128 -OL3 O10 O10 O OC -1 0.707 -2.707 -20.211 -OL3 O15 O15 O O -2 -2.799 -0.097 -16.336 -OL3 O06 O06 O O -2 -2.407 -3.228 -20.387 -OL3 O09 O09 O O -2 -3.599 -5.523 -19.538 -OL3 O08 O08 O O -2 -0.577 -5.402 -19.695 -OL3 N05 N05 N NRD6 0 -5.666 -3.194 -20.231 -OL3 C32 C32 C CR16 0 -6.178 -1.990 -20.517 -OL3 C33 C33 C CR16 0 -7.343 -1.809 -21.206 -OL3 C26 C26 C CR16 0 -8.030 -2.907 -21.629 -OL3 C25 C25 C CR16 0 -7.538 -4.148 -21.355 -OL3 C24 C24 C CR16 0 -6.365 -4.252 -20.660 -OL3 H1 H1 H H 0 -12.134 1.031 -6.558 -OL3 H2 H2 H H 0 -10.136 0.947 -7.902 -OL3 H3 H3 H H 0 -10.795 -1.229 -6.614 -OL3 H4 H4 H H 0 -9.495 -1.183 -7.557 -OL3 H5 H5 H H 0 -13.253 0.509 -10.126 -OL3 H6 H6 H H 0 -10.835 0.944 -10.036 -OL3 H7 H7 H H 0 -9.911 -1.176 -10.222 -OL3 H8 H8 H H 0 -11.609 -0.944 -11.992 -OL3 H9 H9 H H 0 -12.494 -1.930 -11.133 -OL3 H10 H10 H H 0 -10.828 -3.622 -11.402 -OL3 H11 H11 H H 0 -9.991 -2.628 -12.305 -OL3 H12 H12 H H 0 -11.825 -2.629 -13.879 -OL3 H13 H13 H H 0 -12.516 -3.746 -13.001 -OL3 H14 H14 H H 0 -11.589 -4.906 -14.694 -OL3 H15 H15 H H 0 -10.579 -5.158 -13.499 -OL3 H16 H16 H H 0 -8.397 -4.629 -13.864 -OL3 H17 H17 H H 0 -6.727 -3.324 -14.106 -OL3 H18 H18 H H 0 -7.685 -2.258 -14.763 -OL3 H19 H19 H H 0 -7.054 -2.733 -16.780 -OL3 H20 H20 H H 0 -7.183 -4.286 -16.540 -OL3 H21 H21 H H 0 -4.933 -4.069 -15.469 -OL3 H22 H22 H H 0 -2.816 -4.072 -14.349 -OL3 H23 H23 H H 0 -1.757 -4.237 -12.317 -OL3 H24 H24 H H 0 0.005 -2.803 -11.841 -OL3 H25 H25 H H 0 0.653 -1.238 -13.429 -OL3 H26 H26 H H 0 -0.467 -1.148 -15.432 -OL3 H27 H27 H H 0 1.795 -2.446 -17.738 -OL3 H28 H28 H H 0 3.143 -2.785 -15.909 -OL3 H29 H29 H H 0 2.724 -4.596 -14.517 -OL3 H30 H30 H H 0 0.955 -6.017 -15.008 -OL3 H31 H31 H H 0 -0.337 -5.596 -16.860 -OL3 H32 H32 H H 0 -2.845 -1.810 -22.562 -OL3 H33 H33 H H 0 -3.885 -0.958 -24.420 -OL3 H34 H34 H H 0 -4.933 1.107 -24.282 -OL3 H35 H35 H H 0 -4.904 2.260 -22.267 -OL3 H36 H36 H H 0 -3.837 1.326 -20.458 -OL3 H37 H37 H H 0 -0.352 -2.344 -21.817 -OL3 H38 H38 H H 0 2.027 -0.924 -21.606 -OL3 H39 H39 H H 0 1.038 -0.878 -22.846 -OL3 H40 H40 H H 0 1.820 -2.216 -22.503 -OL3 H44 H44 H H 0 -5.710 -1.228 -20.228 -OL3 H45 H45 H H 0 -7.665 -0.941 -21.385 -OL3 H46 H46 H H 0 -8.837 -2.809 -22.106 -OL3 H47 H47 H H 0 -7.997 -4.921 -21.638 -OL3 H48 H48 H H 0 -6.031 -5.111 -20.473 +OL3 CO2 CO2 CO CO 9.00 -4.176 -3.725 -19.312 +OL3 CO4 CO4 CO CO 9.00 -3.050 -2.327 -16.780 +OL3 CO1 CO1 CO CO 9.00 -0.805 -3.409 -18.902 +OL3 CO3 CO3 CO CO 7.00 -2.508 -0.960 -19.668 +OL3 O04 O04 O O 0 -14.580 0.918 -8.169 +OL3 C13 C13 C CR5 0 -13.376 0.757 -8.418 +OL3 N03 N03 N NH1 0 -12.371 0.808 -7.526 +OL3 C11 C11 C CH1 0 -11.070 0.565 -8.111 +OL3 C10 C10 C CH2 0 -10.391 -0.690 -7.562 +OL3 S01 S01 S S2 0 -11.017 -2.051 -8.537 +OL3 N02 N02 N NH1 0 -12.844 0.512 -9.629 +OL3 C12 C12 C CH1 0 -11.404 0.357 -9.612 +OL3 C09 C09 C CH1 0 -10.850 -1.048 -10.046 +OL3 C08 C08 C CH2 0 -11.478 -1.725 -11.268 +OL3 C07 C07 C CH2 0 -10.738 -2.944 -11.832 +OL3 C06 C06 C CH2 0 -11.292 -3.460 -13.168 +OL3 C05 C05 C CH2 0 -10.507 -4.588 -13.838 +OL3 C01 C01 C C 0 -9.162 -4.152 -14.383 +OL3 O01 O01 O O 0 -9.087 -3.213 -15.195 +OL3 N01 N01 N NH1 0 -8.065 -4.817 -13.973 +OL3 C02 C02 C CH2 0 -6.684 -4.554 -14.368 +OL3 C37 C37 C CH2 0 -6.375 -5.063 -15.780 +OL3 C04 C04 C CH1 0 -5.209 -4.445 -16.553 +OL3 O14 O14 O OC -1 -5.522 -4.546 -17.938 +OL3 O03 O03 O OC -1 -4.977 -3.061 -16.285 +OL3 O05 O05 O O -2 -2.530 -3.984 -17.928 +OL3 O07 O07 O O -2 -1.482 -1.662 -18.017 +OL3 N07 N07 N NRD6 1 -2.019 -2.735 -14.940 +OL3 C44 C44 C CR16 0 -2.426 -3.677 -14.082 +OL3 C43 C43 C CR16 0 -1.811 -3.923 -12.889 +OL3 C42 C42 C CR16 0 -0.724 -3.175 -12.546 +OL3 C41 C41 C CR16 0 -0.285 -2.207 -13.399 +OL3 C40 C40 C CR16 0 -0.952 -2.017 -14.578 +OL3 N04 N04 N NRD6 1 0.478 -3.912 -17.245 +OL3 C22 C22 C CR16 0 1.607 -3.243 -16.995 +OL3 C21 C21 C CR16 0 2.448 -3.548 -15.959 +OL3 C20 C20 C CR16 0 2.123 -4.586 -15.136 +OL3 C19 C19 C CR16 0 0.976 -5.287 -15.366 +OL3 C18 C18 C CR16 0 0.184 -4.924 -16.421 +OL3 O12 O12 O O -2 -4.016 -1.822 -18.509 +OL3 N06 N06 N NRD6 1 -3.450 -0.211 -21.480 +OL3 C34 C34 C CR16 0 -3.401 -0.901 -22.625 +OL3 C35 C35 C CR16 0 -3.979 -0.471 -23.788 +OL3 C30 C30 C CR16 0 -4.640 0.723 -23.788 +OL3 C29 C29 C CR16 0 -4.705 1.450 -22.636 +OL3 C28 C28 C CR16 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+OL3 H35 H35 H H 0 -5.157 2.278 -22.614 +OL3 H36 H36 H H 0 -4.150 1.460 -20.717 +OL3 H37 H37 H H 0 -0.475 -2.071 -21.574 +OL3 H38 H38 H H 0 1.807 -0.503 -21.470 +OL3 H39 H39 H H 0 0.783 -0.570 -22.681 +OL3 H40 H40 H H 0 1.659 -1.840 -22.311 +OL3 H44 H44 H H 0 -5.767 -1.177 -20.264 +OL3 H45 H45 H H 0 -7.678 -0.575 -21.371 +OL3 H46 H46 H H 0 -8.998 -2.226 -22.326 +OL3 H47 H47 H H 0 -8.347 -4.446 -22.134 +OL3 H48 H48 H H 0 -6.412 -4.953 -21.004 loop_ _chem_comp_tree.comp_id @@ -371,29 +370,29 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OL3 O14 CO2 SING n 2.08 0.05 2.08 0.05 -OL3 O03 CO4 SING n 2.08 0.05 2.08 0.05 -OL3 CO4 O05 SING n 2.08 0.05 2.08 0.05 -OL3 CO4 O07 SING n 2.08 0.05 2.08 0.05 -OL3 CO4 N07 SING n 2.12 0.06 2.12 0.06 -OL3 CO4 O12 SING n 2.13 0.11 2.13 0.11 -OL3 CO4 O15 SING n 2.08 0.05 2.08 0.05 -OL3 O05 CO1 SING n 2.08 0.05 2.08 0.05 -OL3 O05 CO2 SING n 2.13 0.11 2.13 0.11 -OL3 O07 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90.027 7.605 -OL3 O05 CO4 O12 89.039 8.395 -OL3 O05 CO4 O15 170.619 9.343 -OL3 O05 CO4 N07 91.088 7.647 -OL3 O07 CO4 O12 89.039 8.395 -OL3 O07 CO4 O15 90.027 7.605 -OL3 O07 CO4 N07 91.088 7.647 -OL3 O12 CO4 O15 89.039 8.395 -OL3 O12 CO4 N07 174.978 11.913 -OL3 O15 CO4 N07 91.088 7.647 +OL3 CO2 O14 C04 109.47 5.0 +OL3 CO2 O05 CO4 109.47 5.0 +OL3 CO2 O05 CO1 109.47 5.0 +OL3 CO2 O12 CO4 109.47 5.0 +OL3 CO2 O12 CO3 109.47 5.0 +OL3 CO2 O06 CO1 109.47 5.0 +OL3 CO2 O06 CO3 109.47 5.0 +OL3 CO2 N05 C32 121.5285 5.0 +OL3 CO2 N05 C24 121.5285 5.0 +OL3 CO4 O03 C04 109.47 5.0 +OL3 CO4 O05 CO1 109.47 5.0 +OL3 CO4 O07 CO1 109.47 5.0 +OL3 CO4 O07 CO3 109.47 5.0 +OL3 CO4 N07 C44 121.5285 5.0 +OL3 CO4 N07 C40 121.5285 5.0 +OL3 CO4 O12 CO3 109.47 5.0 +OL3 CO1 O07 CO3 109.47 5.0 +OL3 CO1 O10 C16 109.47 5.0 +OL3 CO1 O06 CO3 109.47 5.0 +OL3 CO1 N04 C22 121.5285 5.0 +OL3 CO1 N04 C18 121.5285 5.0 +OL3 CO3 O11 C16 109.47 5.0 +OL3 CO3 N06 C34 121.5285 5.0 +OL3 CO3 N06 C28 121.5285 5.0 +OL3 O04 C13 N03 125.896 1.55 +OL3 O04 C13 N02 125.896 1.55 +OL3 N03 C13 N02 108.208 1.50 +OL3 C13 N03 C11 113.758 1.58 +OL3 C13 N03 H1 121.984 3.00 +OL3 C11 N03 H1 124.258 3.00 +OL3 N03 C11 C10 114.000 3.00 +OL3 N03 C11 C12 102.833 1.50 +OL3 N03 C11 H2 110.185 1.50 +OL3 C10 C11 C12 108.476 3.00 +OL3 C10 C11 H2 110.608 1.50 +OL3 C12 C11 H2 110.728 1.50 +OL3 C11 C10 S01 106.405 3.00 +OL3 C11 C10 H3 110.391 1.50 +OL3 C11 C10 H4 110.391 1.50 +OL3 S01 C10 H3 110.460 1.50 +OL3 S01 C10 H4 110.460 1.50 +OL3 H3 C10 H4 108.555 1.50 +OL3 C10 S01 C09 89.912 3.00 +OL3 C13 N02 C12 113.758 1.58 +OL3 C13 N02 H5 121.984 3.00 +OL3 C12 N02 H5 124.258 3.00 +OL3 C11 C12 N02 102.833 1.50 +OL3 C11 C12 C09 108.461 1.50 +OL3 C11 C12 H6 110.728 1.50 +OL3 N02 C12 C09 114.000 3.00 +OL3 N02 C12 H6 110.185 1.50 +OL3 C09 C12 H6 110.742 1.50 +OL3 S01 C09 C12 104.439 3.00 +OL3 S01 C09 C08 112.468 3.00 +OL3 S01 C09 H7 107.905 1.50 +OL3 C12 C09 C08 115.638 3.00 +OL3 C12 C09 H7 108.008 1.50 +OL3 C08 C09 H7 107.958 1.50 +OL3 C09 C08 C07 114.367 3.00 +OL3 C09 C08 H8 108.636 1.50 +OL3 C09 C08 H9 108.636 1.50 +OL3 C07 C08 H8 108.645 1.50 +OL3 C07 C08 H9 108.645 1.50 +OL3 H8 C08 H9 107.591 1.50 +OL3 C08 C07 C06 112.579 3.00 +OL3 C08 C07 H10 109.093 1.50 +OL3 C08 C07 H11 109.093 1.50 +OL3 C06 C07 H10 108.661 1.50 +OL3 C06 C07 H11 108.661 1.50 +OL3 H10 C07 H11 107.572 1.94 +OL3 C07 C06 C05 113.986 3.00 +OL3 C07 C06 H12 108.606 1.80 +OL3 C07 C06 H13 108.606 1.80 +OL3 C05 C06 H12 108.843 1.50 +OL3 C05 C06 H13 108.843 1.50 +OL3 H12 C06 H13 107.566 1.82 +OL3 C06 C05 C01 112.779 1.69 +OL3 C06 C05 H14 108.951 1.50 +OL3 C06 C05 H15 108.951 1.50 +OL3 C01 C05 H14 108.933 1.50 +OL3 C01 C05 H15 108.933 1.50 +OL3 H14 C05 H15 107.827 1.56 +OL3 C05 C01 O01 121.605 1.50 +OL3 C05 C01 N01 116.724 2.00 +OL3 O01 C01 N01 121.672 1.50 +OL3 C01 N01 C02 124.354 3.00 +OL3 C01 N01 H16 117.506 3.00 +OL3 C02 N01 H16 118.140 3.00 +OL3 N01 C02 C37 112.200 2.75 +OL3 N01 C02 H17 108.989 1.50 +OL3 N01 C02 H18 108.989 1.50 +OL3 C37 C02 H17 109.155 1.50 +OL3 C37 C02 H18 109.155 1.50 +OL3 H17 C02 H18 107.932 1.94 +OL3 C02 C37 C04 113.014 3.00 +OL3 C02 C37 H19 108.801 1.50 +OL3 C02 C37 H20 108.801 1.50 +OL3 C04 C37 H19 108.779 1.50 +OL3 C04 C37 H20 108.779 1.50 +OL3 H19 C37 H20 107.693 2.03 +OL3 C37 C04 O14 108.583 3.00 +OL3 C37 C04 O03 108.583 3.00 +OL3 C37 C04 H21 109.541 1.50 +OL3 O14 C04 O03 107.236 3.00 +OL3 O14 C04 H21 109.287 3.00 +OL3 O03 C04 H21 109.287 3.00 +OL3 C44 N07 C40 116.943 2.24 +OL3 N07 C44 C43 123.214 2.84 +OL3 N07 C44 H22 118.179 1.50 +OL3 C43 C44 H22 118.607 1.50 +OL3 C44 C43 C42 118.687 1.50 +OL3 C44 C43 H23 120.589 1.50 +OL3 C42 C43 H23 120.724 1.50 +OL3 C43 C42 C41 119.256 3.00 +OL3 C43 C42 H24 120.372 1.50 +OL3 C41 C42 H24 120.372 1.50 +OL3 C42 C41 C40 118.687 1.50 +OL3 C42 C41 H25 120.724 1.50 +OL3 C40 C41 H25 120.589 1.50 +OL3 N07 C40 C41 123.214 2.84 +OL3 N07 C40 H26 118.179 1.50 +OL3 C41 C40 H26 118.607 1.50 +OL3 C22 N04 C18 116.943 2.24 +OL3 N04 C22 C21 123.214 2.84 +OL3 N04 C22 H27 118.179 1.50 +OL3 C21 C22 H27 118.607 1.50 +OL3 C22 C21 C20 118.687 1.50 +OL3 C22 C21 H28 120.589 1.50 +OL3 C20 C21 H28 120.724 1.50 +OL3 C21 C20 C19 119.256 3.00 +OL3 C21 C20 H29 120.372 1.50 +OL3 C19 C20 H29 120.372 1.50 +OL3 C20 C19 C18 118.687 1.50 +OL3 C20 C19 H30 120.724 1.50 +OL3 C18 C19 H30 120.589 1.50 +OL3 N04 C18 C19 123.214 2.84 +OL3 N04 C18 H31 118.179 1.50 +OL3 C19 C18 H31 118.607 1.50 +OL3 C34 N06 C28 116.943 2.24 +OL3 N06 C34 C35 123.214 2.84 +OL3 N06 C34 H32 118.179 1.50 +OL3 C35 C34 H32 118.607 1.50 +OL3 C34 C35 C30 118.687 1.50 +OL3 C34 C35 H33 120.589 1.50 +OL3 C30 C35 H33 120.724 1.50 +OL3 C35 C30 C29 119.256 3.00 +OL3 C35 C30 H34 120.372 1.50 +OL3 C29 C30 H34 120.372 1.50 +OL3 C30 C29 C28 118.687 1.50 +OL3 C30 C29 H35 120.724 1.50 +OL3 C28 C29 H35 120.589 1.50 +OL3 N06 C28 C29 123.214 2.84 +OL3 N06 C28 H36 118.179 1.50 +OL3 C29 C28 H36 118.607 1.50 +OL3 O11 C16 C17 113.213 3.00 +OL3 O11 C16 O10 107.236 3.00 +OL3 O11 C16 H37 109.287 3.00 +OL3 C17 C16 O10 113.213 3.00 +OL3 C17 C16 H37 109.125 3.00 +OL3 O10 C16 H37 109.287 3.00 +OL3 C16 C17 H38 109.125 3.00 +OL3 C16 C17 H39 109.125 3.00 +OL3 C16 C17 H40 109.125 3.00 +OL3 H38 C17 H39 109.512 1.50 +OL3 H38 C17 H40 109.512 1.50 +OL3 H39 C17 H40 109.512 1.50 +OL3 C32 N05 C24 116.943 2.24 +OL3 N05 C32 C33 123.214 2.84 +OL3 N05 C32 H44 118.179 1.50 +OL3 C33 C32 H44 118.607 1.50 +OL3 C32 C33 C26 118.687 1.50 +OL3 C32 C33 H45 120.589 1.50 +OL3 C26 C33 H45 120.724 1.50 +OL3 C33 C26 C25 119.256 3.00 +OL3 C33 C26 H46 120.372 1.50 +OL3 C25 C26 H46 120.372 1.50 +OL3 C26 C25 C24 118.687 1.50 +OL3 C26 C25 H47 120.724 1.50 +OL3 C24 C25 H47 120.589 1.50 +OL3 N05 C24 C25 123.214 2.84 +OL3 N05 C24 H48 118.179 1.50 +OL3 C25 C24 H48 118.607 1.50 +OL3 O05 CO1 O07 90.03 7.61 +OL3 O05 CO1 O06 89.04 8.39 +OL3 O05 CO1 O08 90.03 7.61 +OL3 O05 CO1 N04 91.09 7.65 +OL3 O05 CO1 O10 170.62 9.34 +OL3 O07 CO1 O06 89.04 8.39 +OL3 O07 CO1 O08 170.62 9.34 +OL3 O07 CO1 N04 91.09 7.65 +OL3 O07 CO1 O10 90.03 7.61 +OL3 O06 CO1 O08 89.04 8.39 +OL3 O06 CO1 N04 174.98 11.91 +OL3 O06 CO1 O10 89.04 8.39 +OL3 O08 CO1 N04 91.09 7.65 +OL3 O08 CO1 O10 90.03 7.61 +OL3 N04 CO1 O10 91.09 7.65 +OL3 O09 CO2 O14 90.03 7.61 +OL3 O09 CO2 N05 91.09 7.65 +OL3 O09 CO2 O05 89.04 8.39 +OL3 O09 CO2 O12 170.62 9.34 +OL3 O09 CO2 O06 90.03 7.61 +OL3 O14 CO2 N05 91.09 7.65 +OL3 O14 CO2 O05 89.04 8.39 +OL3 O14 CO2 O12 90.03 7.61 +OL3 O14 CO2 O06 170.62 9.34 +OL3 N05 CO2 O05 174.98 11.91 +OL3 N05 CO2 O12 91.09 7.65 +OL3 N05 CO2 O06 91.09 7.65 +OL3 O05 CO2 O12 89.04 8.39 +OL3 O05 CO2 O06 89.04 8.39 +OL3 O12 CO2 O06 90.03 7.61 +OL3 N06 CO3 O11 89.57 6.5 +OL3 N06 CO3 O07 162.54 12.51 +OL3 N06 CO3 O12 89.57 6.5 +OL3 N06 CO3 O06 100.78 8.22 +OL3 O11 CO3 O07 88.9 5.26 +OL3 O11 CO3 O12 162.18 6.81 +OL3 O11 CO3 O06 97.5 6.95 +OL3 O07 CO3 O12 88.9 5.26 +OL3 O07 CO3 O06 95.43 8.07 +OL3 O12 CO3 O06 97.5 6.95 +OL3 O03 CO4 O05 90.03 7.61 +OL3 O03 CO4 O07 170.62 9.34 +OL3 O03 CO4 O12 89.04 8.39 +OL3 O03 CO4 O15 90.03 7.61 +OL3 O03 CO4 N07 91.09 7.65 +OL3 O05 CO4 O07 90.03 7.61 +OL3 O05 CO4 O12 89.04 8.39 +OL3 O05 CO4 O15 170.62 9.34 +OL3 O05 CO4 N07 91.09 7.65 +OL3 O07 CO4 O12 89.04 8.39 +OL3 O07 CO4 O15 90.03 7.61 +OL3 O07 CO4 N07 91.09 7.65 +OL3 O12 CO4 O15 89.04 8.39 +OL3 O12 CO4 N07 174.98 11.91 +OL3 O15 CO4 N07 91.09 7.65 loop_ _chem_comp_tor.comp_id @@ -724,68 +743,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OL3 sp3_sp3_52 C05 C06 C07 C08 180.000 10.0 3 -OL3 sp3_sp3_61 C01 C05 C06 C07 180.000 10.0 3 -OL3 sp2_sp3_14 O01 C01 C05 C06 120.000 20.0 6 -OL3 sp2_sp2_81 C05 C01 N01 C02 180.000 5.0 2 -OL3 sp2_sp2_84 O01 C01 N01 H16 180.000 5.0 2 -OL3 sp2_sp3_20 C01 N01 C02 C37 120.000 20.0 6 -OL3 sp3_sp3_70 N01 C02 C37 C04 180.000 10.0 3 -OL3 sp3_sp3_82 O14 C04 C37 C02 60.000 10.0 3 -OL3 sp2_sp2_1 N02 C13 N03 C11 0.000 5.0 1 -OL3 sp2_sp2_4 O04 C13 N03 H1 0.000 5.0 1 -OL3 sp2_sp2_77 N03 C13 N02 C12 0.000 5.0 1 -OL3 sp2_sp2_80 O04 C13 N02 H5 0.000 5.0 1 -OL3 const_59 C43 C44 N07 C40 0.000 0.0 1 -OL3 const_85 C41 C40 N07 C44 0.000 0.0 1 -OL3 const_61 C42 C43 C44 N07 0.000 0.0 1 -OL3 const_64 H23 C43 C44 H22 0.000 0.0 1 -OL3 const_65 C41 C42 C43 C44 0.000 0.0 1 -OL3 const_68 H24 C42 C43 H23 0.000 0.0 1 -OL3 const_69 C40 C41 C42 C43 0.000 0.0 1 -OL3 const_72 H25 C41 C42 H24 0.000 0.0 1 -OL3 const_73 N07 C40 C41 C42 0.000 0.0 1 -OL3 const_76 H26 C40 C41 H25 0.000 0.0 1 -OL3 const_sp2_sp2_5 C21 C22 N04 C18 0.000 0.0 1 -OL3 const_87 C19 C18 N04 C22 0.000 0.0 1 -OL3 sp2_sp3_2 C13 N03 C11 C10 120.000 20.0 6 -OL3 const_sp2_sp2_7 C20 C21 C22 N04 0.000 0.0 1 -OL3 const_10 H28 C21 C22 H27 0.000 0.0 1 -OL3 const_11 C19 C20 C21 C22 0.000 0.0 1 -OL3 const_14 H29 C20 C21 H28 0.000 0.0 1 -OL3 const_15 C18 C19 C20 C21 0.000 0.0 1 -OL3 const_18 H30 C19 C20 H29 0.000 0.0 1 -OL3 const_19 N04 C18 C19 C20 0.000 0.0 1 -OL3 const_22 H31 C18 C19 H30 0.000 0.0 1 -OL3 const_41 C35 C34 N06 C28 0.000 0.0 1 -OL3 const_89 C29 C28 N06 C34 0.000 0.0 1 -OL3 const_43 N06 C34 C35 C30 0.000 0.0 1 -OL3 const_46 H32 C34 C35 H33 0.000 0.0 1 -OL3 const_47 C29 C30 C35 C34 0.000 0.0 1 -OL3 const_50 H34 C30 C35 H33 0.000 0.0 1 -OL3 const_51 C28 C29 C30 C35 0.000 0.0 1 -OL3 const_54 H35 C29 C30 H34 0.000 0.0 1 -OL3 sp3_sp3_2 S01 C10 C11 N03 180.000 10.0 3 -OL3 sp3_sp3_25 N03 C11 C12 N02 60.000 10.0 3 -OL3 const_55 N06 C28 C29 C30 0.000 0.0 1 -OL3 const_58 H36 C28 C29 H35 0.000 0.0 1 -OL3 sp3_sp3_91 O11 C16 C17 H38 60.000 10.0 3 -OL3 sp3_sp3_10 C11 C10 S01 C09 -60.000 10.0 3 -OL3 const_23 C33 C32 N05 C24 0.000 0.0 1 -OL3 const_91 C25 C24 N05 C32 0.000 0.0 1 -OL3 const_25 N05 C32 C33 C26 0.000 0.0 1 -OL3 const_28 H44 C32 C33 H45 0.000 0.0 1 -OL3 const_29 C25 C26 C33 C32 0.000 0.0 1 -OL3 const_32 H46 C26 C33 H45 0.000 0.0 1 -OL3 const_33 C24 C25 C26 C33 0.000 0.0 1 -OL3 const_36 H47 C25 C26 H46 0.000 0.0 1 -OL3 const_37 N05 C24 C25 C26 0.000 0.0 1 -OL3 const_40 H48 C24 C25 H47 0.000 0.0 1 -OL3 sp3_sp3_14 C08 C09 S01 C10 -60.000 10.0 3 -OL3 sp2_sp3_7 C13 N02 C12 C11 0.000 20.0 6 -OL3 sp3_sp3_19 C08 C09 C12 C11 180.000 10.0 3 -OL3 sp3_sp3_34 C07 C08 C09 S01 180.000 10.0 3 -OL3 sp3_sp3_43 C06 C07 C08 C09 180.000 10.0 3 +OL3 sp3_sp3_1 C05 C06 C07 C08 180.000 10.0 3 +OL3 sp3_sp3_2 C01 C05 C06 C07 180.000 10.0 3 +OL3 sp2_sp3_1 O01 C01 C05 C06 120.000 20.0 6 +OL3 sp2_sp2_1 C05 C01 N01 C02 180.000 5.0 2 +OL3 sp2_sp3_2 C01 N01 C02 C37 120.000 20.0 6 +OL3 sp3_sp3_3 N01 C02 C37 C04 180.000 10.0 3 +OL3 sp3_sp3_4 O14 C04 C37 C02 60.000 10.0 3 +OL3 sp2_sp2_2 O04 C13 N03 C11 180.000 5.0 1 +OL3 sp2_sp2_3 O04 C13 N02 C12 180.000 5.0 1 +OL3 const_0 C43 C44 N07 C40 0.000 0.0 1 +OL3 const_1 C41 C40 N07 C44 0.000 0.0 1 +OL3 const_2 C42 C43 C44 N07 0.000 0.0 1 +OL3 const_3 C41 C42 C43 C44 0.000 0.0 1 +OL3 const_4 C40 C41 C42 C43 0.000 0.0 1 +OL3 const_5 N07 C40 C41 C42 0.000 0.0 1 +OL3 const_6 C21 C22 N04 C18 0.000 0.0 1 +OL3 const_7 C19 C18 N04 C22 0.000 0.0 1 +OL3 sp2_sp3_3 C13 N03 C11 C10 120.000 20.0 6 +OL3 const_8 C20 C21 C22 N04 0.000 0.0 1 +OL3 const_9 C19 C20 C21 C22 0.000 0.0 1 +OL3 const_10 C18 C19 C20 C21 0.000 0.0 1 +OL3 const_11 N04 C18 C19 C20 0.000 0.0 1 +OL3 const_12 C35 C34 N06 C28 0.000 0.0 1 +OL3 const_13 C29 C28 N06 C34 0.000 0.0 1 +OL3 const_14 N06 C34 C35 C30 0.000 0.0 1 +OL3 const_15 C29 C30 C35 C34 0.000 0.0 1 +OL3 const_16 C28 C29 C30 C35 0.000 0.0 1 +OL3 sp3_sp3_5 S01 C10 C11 N03 180.000 10.0 3 +OL3 sp3_sp3_6 N03 C11 C12 N02 60.000 10.0 3 +OL3 const_17 N06 C28 C29 C30 0.000 0.0 1 +OL3 sp3_sp3_7 O11 C16 C17 H38 60.000 10.0 3 +OL3 sp3_sp3_8 C11 C10 S01 C09 -60.000 10.0 3 +OL3 const_18 C33 C32 N05 C24 0.000 0.0 1 +OL3 const_19 C25 C24 N05 C32 0.000 0.0 1 +OL3 const_20 N05 C32 C33 C26 0.000 0.0 1 +OL3 const_21 C25 C26 C33 C32 0.000 0.0 1 +OL3 const_22 C24 C25 C26 C33 0.000 0.0 1 +OL3 const_23 N05 C24 C25 C26 0.000 0.0 1 +OL3 sp3_sp3_9 C08 C09 S01 C10 -60.000 10.0 3 +OL3 sp2_sp3_4 C13 N02 C12 C11 0.000 20.0 6 +OL3 sp3_sp3_10 C08 C09 C12 C11 180.000 10.0 3 +OL3 sp3_sp3_11 C07 C08 C09 S01 180.000 10.0 3 +OL3 sp3_sp3_12 C06 C07 C08 C09 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -806,70 +806,86 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OL3 plan-1 C40 0.020 -OL3 plan-1 C41 0.020 -OL3 plan-1 C42 0.020 -OL3 plan-1 C43 0.020 -OL3 plan-1 C44 0.020 -OL3 plan-1 H22 0.020 -OL3 plan-1 H23 0.020 -OL3 plan-1 H24 0.020 -OL3 plan-1 H25 0.020 -OL3 plan-1 H26 0.020 -OL3 plan-1 N07 0.020 -OL3 plan-2 C18 0.020 -OL3 plan-2 C19 0.020 -OL3 plan-2 C20 0.020 -OL3 plan-2 C21 0.020 -OL3 plan-2 C22 0.020 -OL3 plan-2 H27 0.020 -OL3 plan-2 H28 0.020 -OL3 plan-2 H29 0.020 -OL3 plan-2 H30 0.020 -OL3 plan-2 H31 0.020 -OL3 plan-2 N04 0.020 -OL3 plan-3 C28 0.020 -OL3 plan-3 C29 0.020 -OL3 plan-3 C30 0.020 -OL3 plan-3 C34 0.020 -OL3 plan-3 C35 0.020 -OL3 plan-3 H32 0.020 -OL3 plan-3 H33 0.020 -OL3 plan-3 H34 0.020 -OL3 plan-3 H35 0.020 -OL3 plan-3 H36 0.020 -OL3 plan-3 N06 0.020 -OL3 plan-4 C24 0.020 -OL3 plan-4 C25 0.020 -OL3 plan-4 C26 0.020 -OL3 plan-4 C32 0.020 -OL3 plan-4 C33 0.020 -OL3 plan-4 H44 0.020 -OL3 plan-4 H45 0.020 -OL3 plan-4 H46 0.020 -OL3 plan-4 H47 0.020 -OL3 plan-4 H48 0.020 -OL3 plan-4 N05 0.020 -OL3 plan-5 C13 0.020 -OL3 plan-5 N02 0.020 -OL3 plan-5 N03 0.020 -OL3 plan-5 O04 0.020 -OL3 plan-6 C11 0.020 -OL3 plan-6 C13 0.020 -OL3 plan-6 H1 0.020 -OL3 plan-6 N03 0.020 -OL3 plan-7 C12 0.020 -OL3 plan-7 C13 0.020 -OL3 plan-7 H5 0.020 -OL3 plan-7 N02 0.020 -OL3 plan-8 C01 0.020 -OL3 plan-8 C05 0.020 -OL3 plan-8 N01 0.020 -OL3 plan-8 O01 0.020 -OL3 plan-9 C01 0.020 -OL3 plan-9 C02 0.020 -OL3 plan-9 H16 0.020 -OL3 plan-9 N01 0.020 +OL3 plan-10 CO2 0.060 +OL3 plan-10 N05 0.060 +OL3 plan-10 C32 0.060 +OL3 plan-10 C24 0.060 +OL3 plan-11 CO4 0.060 +OL3 plan-11 N07 0.060 +OL3 plan-11 C44 0.060 +OL3 plan-11 C40 0.060 +OL3 plan-12 CO1 0.060 +OL3 plan-12 N04 0.060 +OL3 plan-12 C22 0.060 +OL3 plan-12 C18 0.060 +OL3 plan-13 CO3 0.060 +OL3 plan-13 N06 0.060 +OL3 plan-13 C34 0.060 +OL3 plan-13 C28 0.060 +OL3 plan-1 C40 0.020 +OL3 plan-1 C41 0.020 +OL3 plan-1 C42 0.020 +OL3 plan-1 C43 0.020 +OL3 plan-1 C44 0.020 +OL3 plan-1 H22 0.020 +OL3 plan-1 H23 0.020 +OL3 plan-1 H24 0.020 +OL3 plan-1 H25 0.020 +OL3 plan-1 H26 0.020 +OL3 plan-1 N07 0.020 +OL3 plan-2 C18 0.020 +OL3 plan-2 C19 0.020 +OL3 plan-2 C20 0.020 +OL3 plan-2 C21 0.020 +OL3 plan-2 C22 0.020 +OL3 plan-2 H27 0.020 +OL3 plan-2 H28 0.020 +OL3 plan-2 H29 0.020 +OL3 plan-2 H30 0.020 +OL3 plan-2 H31 0.020 +OL3 plan-2 N04 0.020 +OL3 plan-3 C28 0.020 +OL3 plan-3 C29 0.020 +OL3 plan-3 C30 0.020 +OL3 plan-3 C34 0.020 +OL3 plan-3 C35 0.020 +OL3 plan-3 H32 0.020 +OL3 plan-3 H33 0.020 +OL3 plan-3 H34 0.020 +OL3 plan-3 H35 0.020 +OL3 plan-3 H36 0.020 +OL3 plan-3 N06 0.020 +OL3 plan-4 C24 0.020 +OL3 plan-4 C25 0.020 +OL3 plan-4 C26 0.020 +OL3 plan-4 C32 0.020 +OL3 plan-4 C33 0.020 +OL3 plan-4 H44 0.020 +OL3 plan-4 H45 0.020 +OL3 plan-4 H46 0.020 +OL3 plan-4 H47 0.020 +OL3 plan-4 H48 0.020 +OL3 plan-4 N05 0.020 +OL3 plan-5 C13 0.020 +OL3 plan-5 N02 0.020 +OL3 plan-5 N03 0.020 +OL3 plan-5 O04 0.020 +OL3 plan-6 C11 0.020 +OL3 plan-6 C13 0.020 +OL3 plan-6 H1 0.020 +OL3 plan-6 N03 0.020 +OL3 plan-7 C12 0.020 +OL3 plan-7 C13 0.020 +OL3 plan-7 H5 0.020 +OL3 plan-7 N02 0.020 +OL3 plan-8 C01 0.020 +OL3 plan-8 C05 0.020 +OL3 plan-8 N01 0.020 +OL3 plan-8 O01 0.020 +OL3 plan-9 C01 0.020 +OL3 plan-9 C02 0.020 +OL3 plan-9 H16 0.020 +OL3 plan-9 N01 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -916,14 +932,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OL3 acedrg 290 "dictionary generator" -OL3 acedrg_database 12 "data source" -OL3 rdkit 2019.09.1 "Chemoinformatics tool" -OL3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OL3 servalcat 0.4.62 'optimization tool' +OL3 acedrg 311 'dictionary generator' +OL3 'acedrg_database' 12 'data source' +OL3 rdkit 2019.09.1 'Chemoinformatics tool' +OL3 servalcat 0.4.93 'optimization tool' +OL3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OL4.cif b/o/OL4.cif new file mode 100644 index 0000000000..65e2649107 --- /dev/null +++ b/o/OL4.cif @@ -0,0 +1,684 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +OL4 OL4 N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine NON-POLYMER 83 47 . + +data_comp_OL4 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +OL4 CO2 CO2 CO CO 9.00 -3.795 -3.753 -19.153 +OL4 CO4 CO4 CO CO 9.00 -2.958 -2.384 -16.514 +OL4 CO1 CO1 CO CO 8.00 -0.737 -2.933 -18.667 +OL4 CO3 CO3 CO CO 8.00 -2.822 -0.692 -19.207 +OL4 O04 O04 O O 0 -14.560 0.967 -8.078 +OL4 C13 C13 C CR5 0 -13.362 0.790 -8.344 +OL4 N03 N03 N NH1 0 -12.339 0.865 -7.473 +OL4 C11 C11 C CH1 0 -11.053 0.583 -8.072 +OL4 C10 C10 C CH2 0 -10.393 -0.675 -7.508 +OL4 S01 S01 S S2 0 -11.027 -2.042 -8.470 +OL4 N02 N02 N NH1 0 -12.855 0.500 -9.556 +OL4 C12 C12 C CH1 0 -11.414 0.352 -9.564 +OL4 C09 C09 C CH1 0 -10.861 -1.055 -9.989 +OL4 C08 C08 C CH2 0 -11.488 -1.749 -11.203 +OL4 C07 C07 C CH2 0 -10.723 -2.948 -11.779 +OL4 C06 C06 C CH2 0 -11.308 -3.511 -13.084 +OL4 C05 C05 C CH2 0 -10.500 -4.613 -13.777 +OL4 C01 C01 C C 0 -9.191 -4.138 -14.377 +OL4 O01 O01 O O 0 -9.156 -3.131 -15.106 +OL4 N01 N01 N NH1 0 -8.081 -4.855 -14.118 +OL4 C02 C02 C CH2 0 -6.713 -4.536 -14.513 +OL4 C37 C37 C CH2 0 -6.416 -4.884 -15.968 +OL4 C04 C04 C CH1 0 -5.044 -4.488 -16.488 +OL4 O14 O14 O OC -1 -4.975 -4.897 -17.848 +OL4 O03 O03 O OC -1 -4.869 -3.078 -16.428 +OL4 O05 O05 O O -2 -2.278 -3.848 -17.729 +OL4 O07 O07 O O -2 -1.618 -1.395 -17.672 +OL4 N04 N04 N NRD6 1 0.710 -3.577 -17.281 +OL4 C22 C22 C CR16 0 1.360 -2.720 -16.489 +OL4 C21 C21 C CR16 0 2.327 -3.105 -15.603 +OL4 C20 C20 C CR16 0 2.648 -4.429 -15.517 +OL4 C19 C19 C CR16 0 1.998 -5.326 -16.314 +OL4 C18 C18 C CR16 0 1.042 -4.866 -17.176 +OL4 O12 O12 O O -2 -4.031 -1.941 -18.174 +OL4 N06 N06 N NRD6 1 -4.145 -0.213 -20.778 +OL4 C34 C34 C CR16 0 -3.986 -0.719 -22.004 +OL4 C35 C35 C CR16 0 -4.848 -0.470 -23.034 +OL4 C30 C30 C CR16 0 -5.925 0.336 -22.808 +OL4 C29 C29 C CR16 0 -6.111 0.869 -21.566 +OL4 C28 C28 C CR16 0 -5.206 0.575 -20.583 +OL4 O10 O10 O O -1 0.522 -1.736 -19.775 +OL4 O16 O16 O O -1 -3.170 1.014 -18.103 +OL4 O15 O15 O O -1 -3.477 -0.660 -15.598 +OL4 O06 O06 O O -2 -2.301 -2.525 -19.964 +OL4 O09 O09 O O -1 -3.120 -5.460 -20.133 +OL4 N05 N05 N NRD6 1 -5.486 -3.423 -20.422 +OL4 C32 C32 C CR16 0 -6.552 -2.744 -19.985 +OL4 C33 C33 C CR16 0 -7.696 -2.593 -20.718 +OL4 C26 C26 C CR16 0 -7.760 -3.158 -21.958 +OL4 C25 C25 C CR16 0 -6.686 -3.854 -22.430 +OL4 C24 C24 C CR16 0 -5.575 -3.963 -21.640 +OL4 H1 H1 H H 0 -12.458 1.063 -6.642 +OL4 H2 H2 H H 0 -10.455 1.362 -7.975 +OL4 H3 H3 H H 0 -10.623 -0.788 -6.552 +OL4 H4 H4 H H 0 -9.408 -0.618 -7.592 +OL4 H5 H5 H H 0 -13.361 0.428 -10.252 +OL4 H6 H6 H H 0 -11.013 1.058 -10.125 +OL4 H7 H7 H H 0 -9.883 -0.947 -10.176 +OL4 H8 H8 H H 0 -11.597 -1.083 -11.915 +OL4 H9 H9 H H 0 -12.386 -2.052 -10.950 +OL4 H10 H10 H H 0 -10.708 -3.667 -11.110 +OL4 H11 H11 H H 0 -9.791 -2.682 -11.942 +OL4 H12 H12 H H 0 -11.423 -2.768 -13.717 +OL4 H13 H13 H H 0 -12.204 -3.862 -12.888 +OL4 H14 H14 H H 0 -11.049 -4.999 -14.492 +OL4 H15 H15 H H 0 -10.320 -5.326 -13.127 +OL4 H16 H16 H H 0 -8.157 -5.606 -13.673 +OL4 H17 H17 H H 0 -6.095 -5.026 -13.933 +OL4 H18 H18 H H 0 -6.561 -3.578 -14.372 +OL4 H19 H19 H H 0 -7.097 -4.455 -16.534 +OL4 H20 H20 H H 0 -6.521 -5.856 -16.082 +OL4 H21 H21 H H 0 -4.353 -4.936 -15.969 +OL4 H22 H22 H H 0 1.140 -1.805 -16.548 +OL4 H23 H23 H H 0 2.764 -2.468 -15.062 +OL4 H24 H24 H H 0 3.310 -4.720 -14.914 +OL4 H25 H25 H H 0 2.204 -6.245 -16.271 +OL4 H26 H26 H H 0 0.595 -5.487 -17.726 +OL4 H27 H27 H H 0 -3.243 -1.276 -22.162 +OL4 H28 H28 H H 0 -4.701 -0.848 -23.885 +OL4 H29 H29 H H 0 -6.534 0.524 -23.502 +OL4 H30 H30 H H 0 -6.848 1.428 -21.387 +OL4 H31 H31 H H 0 -5.337 0.943 -19.726 +OL4 H36 H36 H H 0 -6.512 -2.354 -19.129 +OL4 H37 H37 H H 0 -8.427 -2.108 -20.372 +OL4 H38 H38 H H 0 -8.537 -3.067 -22.482 +OL4 H39 H39 H H 0 -6.708 -4.252 -23.284 +OL4 H40 H40 H H 0 -4.835 -4.445 -21.968 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +OL4 O04 O(C[5]N[5]2) +OL4 C13 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +OL4 N03 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +OL4 C11 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +OL4 C10 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +OL4 S01 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +OL4 N02 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +OL4 C12 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +OL4 C09 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +OL4 C08 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +OL4 C07 C(CC[5]HH)(CCHH)(H)2 +OL4 C06 C(CCHH)2(H)2 +OL4 C05 C(CCHH)(CNO)(H)2 +OL4 C01 C(CCHH)(NCH)(O) +OL4 O01 O(CCN) +OL4 N01 N(CCHH)(CCO)(H) +OL4 C02 C(CCHH)(NCH)(H)2 +OL4 C37 C(CHHN)(CHOO)(H)2 +OL4 C04 C(CCHH)(H)(O)2 +OL4 O14 O(CCHO) +OL4 O03 O(CCHO) +OL4 O05 O +OL4 O07 O +OL4 N04 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL4 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C20 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL4 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 O12 O +OL4 N06 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL4 C34 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 C35 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C30 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL4 C29 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 O10 O +OL4 O16 O +OL4 O15 O +OL4 O06 O +OL4 O09 O +OL4 N05 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +OL4 C32 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 C33 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C26 C[6a](C[6a]C[6a]H)2(H){1|N<2>,2|H<1>} +OL4 C25 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +OL4 C24 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} +OL4 H1 H(N[5]C[5,5]C[5]) +OL4 H2 H(C[5,5]C[5,5]C[5]N[5]) +OL4 H3 H(C[5]C[5,5]S[5]H) +OL4 H4 H(C[5]C[5,5]S[5]H) +OL4 H5 H(N[5]C[5,5]C[5]) +OL4 H6 H(C[5,5]C[5,5]C[5]N[5]) +OL4 H7 H(C[5]C[5,5]S[5]C) +OL4 H8 H(CC[5]CH) +OL4 H9 H(CC[5]CH) +OL4 H10 H(CCCH) +OL4 H11 H(CCCH) +OL4 H12 H(CCCH) +OL4 H13 H(CCCH) +OL4 H14 H(CCCH) +OL4 H15 H(CCCH) +OL4 H16 H(NCC) +OL4 H17 H(CCHN) +OL4 H18 H(CCHN) +OL4 H19 H(CCCH) +OL4 H20 H(CCCH) +OL4 H21 H(CCOO) +OL4 H22 H(C[6a]C[6a]N[6a]) +OL4 H23 H(C[6a]C[6a]2) +OL4 H24 H(C[6a]C[6a]2) +OL4 H25 H(C[6a]C[6a]2) +OL4 H26 H(C[6a]C[6a]N[6a]) +OL4 H27 H(C[6a]C[6a]N[6a]) +OL4 H28 H(C[6a]C[6a]2) +OL4 H29 H(C[6a]C[6a]2) +OL4 H30 H(C[6a]C[6a]2) +OL4 H31 H(C[6a]C[6a]N[6a]) +OL4 H36 H(C[6a]C[6a]N[6a]) +OL4 H37 H(C[6a]C[6a]2) +OL4 H38 H(C[6a]C[6a]2) +OL4 H39 H(C[6a]C[6a]2) +OL4 H40 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +OL4 O14 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL4 O03 CO4 SINGLE n 2.02 0.04 2.02 0.04 +OL4 CO4 O05 SINGLE n 2.02 0.04 2.02 0.04 +OL4 CO4 O07 SINGLE n 2.02 0.04 2.02 0.04 +OL4 CO4 O12 SINGLE n 2.04 0.04 2.04 0.04 +OL4 CO4 O15 SINGLE n 2.02 0.04 2.02 0.04 +OL4 O05 CO1 SINGLE n 2.06 0.08 2.06 0.08 +OL4 O05 CO2 SINGLE n 2.13 0.11 2.13 0.11 +OL4 O07 CO1 SINGLE n 2.03 0.06 2.03 0.06 +OL4 O07 CO3 SINGLE n 2.07 0.06 2.07 0.06 +OL4 CO1 O10 SINGLE n 2.06 0.08 2.06 0.08 +OL4 CO1 O06 SINGLE n 2.07 0.06 2.07 0.06 +OL4 O12 CO3 SINGLE n 2.03 0.06 2.03 0.06 +OL4 O12 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL4 CO3 N06 SINGLE n 2.1 0.08 2.1 0.08 +OL4 CO3 O16 SINGLE n 2.06 0.08 2.06 0.08 +OL4 CO3 O06 SINGLE n 2.06 0.08 2.06 0.08 +OL4 O06 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OL4 CO2 O09 SINGLE n 2.08 0.05 2.08 0.05 +OL4 CO2 N05 SINGLE n 2.12 0.06 2.12 0.06 +OL4 CO1 N04 SINGLE n 2.1 0.08 2.1 0.08 +OL4 O04 C13 DOUBLE n 1.240 0.0100 1.240 0.0100 +OL4 C13 N03 SINGLE n 1.346 0.0100 1.346 0.0100 +OL4 C13 N02 SINGLE n 1.346 0.0100 1.346 0.0100 +OL4 N03 C11 SINGLE n 1.447 0.0100 1.447 0.0100 +OL4 C11 C10 SINGLE n 1.529 0.0100 1.529 0.0100 +OL4 C11 C12 SINGLE n 1.547 0.0194 1.547 0.0194 +OL4 C10 S01 SINGLE n 1.787 0.0200 1.787 0.0200 +OL4 S01 C09 SINGLE n 1.818 0.0148 1.818 0.0148 +OL4 N02 C12 SINGLE n 1.446 0.0100 1.446 0.0100 +OL4 C12 C09 SINGLE n 1.556 0.0200 1.556 0.0200 +OL4 C09 C08 SINGLE n 1.519 0.0178 1.519 0.0178 +OL4 C08 C07 SINGLE n 1.530 0.0100 1.530 0.0100 +OL4 C07 C06 SINGLE n 1.521 0.0200 1.521 0.0200 +OL4 C06 C05 SINGLE n 1.517 0.0200 1.517 0.0200 +OL4 C05 C01 SINGLE n 1.510 0.0100 1.510 0.0100 +OL4 C01 O01 DOUBLE n 1.234 0.0183 1.234 0.0183 +OL4 C01 N01 SINGLE n 1.338 0.0100 1.338 0.0100 +OL4 N01 C02 SINGLE n 1.456 0.0106 1.456 0.0106 +OL4 C02 C37 SINGLE n 1.514 0.0200 1.514 0.0200 +OL4 C37 C04 SINGLE n 1.510 0.0200 1.510 0.0200 +OL4 C04 O14 SINGLE n 1.416 0.0200 1.416 0.0200 +OL4 C04 O03 SINGLE n 1.416 0.0200 1.416 0.0200 +OL4 N04 C22 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL4 N04 C18 SINGLE y 1.336 0.0200 1.336 0.0200 +OL4 C22 C21 SINGLE y 1.367 0.0200 1.367 0.0200 +OL4 C21 C20 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL4 C20 C19 SINGLE y 1.364 0.0200 1.364 0.0200 +OL4 C19 C18 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL4 N06 C34 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL4 N06 C28 SINGLE y 1.336 0.0200 1.336 0.0200 +OL4 C34 C35 SINGLE y 1.367 0.0200 1.367 0.0200 +OL4 C35 C30 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL4 C30 C29 SINGLE y 1.364 0.0200 1.364 0.0200 +OL4 C29 C28 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL4 N05 C32 DOUBLE y 1.336 0.0200 1.336 0.0200 +OL4 N05 C24 SINGLE y 1.336 0.0200 1.336 0.0200 +OL4 C32 C33 SINGLE y 1.367 0.0200 1.367 0.0200 +OL4 C33 C26 DOUBLE y 1.364 0.0200 1.364 0.0200 +OL4 C26 C25 SINGLE y 1.364 0.0200 1.364 0.0200 +OL4 C25 C24 DOUBLE y 1.367 0.0200 1.367 0.0200 +OL4 N03 H1 SINGLE n 1.013 0.0120 0.863 0.0172 +OL4 C11 H2 SINGLE n 1.092 0.0100 0.987 0.0184 +OL4 C10 H3 SINGLE n 1.092 0.0100 0.990 0.0100 +OL4 C10 H4 SINGLE n 1.092 0.0100 0.990 0.0100 +OL4 N02 H5 SINGLE n 1.013 0.0120 0.863 0.0172 +OL4 C12 H6 SINGLE n 1.092 0.0100 0.987 0.0184 +OL4 C09 H7 SINGLE n 1.092 0.0100 1.000 0.0100 +OL4 C08 H8 SINGLE n 1.092 0.0100 0.980 0.0163 +OL4 C08 H9 SINGLE n 1.092 0.0100 0.980 0.0163 +OL4 C07 H10 SINGLE n 1.092 0.0100 0.982 0.0163 +OL4 C07 H11 SINGLE n 1.092 0.0100 0.982 0.0163 +OL4 C06 H12 SINGLE n 1.092 0.0100 0.982 0.0161 +OL4 C06 H13 SINGLE n 1.092 0.0100 0.982 0.0161 +OL4 C05 H14 SINGLE n 1.092 0.0100 0.981 0.0172 +OL4 C05 H15 SINGLE n 1.092 0.0100 0.981 0.0172 +OL4 N01 H16 SINGLE n 1.013 0.0120 0.874 0.0200 +OL4 C02 H17 SINGLE n 1.092 0.0100 0.979 0.0175 +OL4 C02 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +OL4 C37 H19 SINGLE n 1.092 0.0100 0.984 0.0168 +OL4 C37 H20 SINGLE n 1.092 0.0100 0.984 0.0168 +OL4 C04 H21 SINGLE n 1.092 0.0100 0.973 0.0153 +OL4 C22 H22 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C21 H23 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C20 H24 SINGLE n 1.085 0.0150 0.942 0.0167 +OL4 C19 H25 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C18 H26 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C34 H27 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C35 H28 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C30 H29 SINGLE n 1.085 0.0150 0.942 0.0167 +OL4 C29 H30 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C28 H31 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C32 H36 SINGLE n 1.085 0.0150 0.942 0.0182 +OL4 C33 H37 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C26 H38 SINGLE n 1.085 0.0150 0.942 0.0167 +OL4 C25 H39 SINGLE n 1.085 0.0150 0.943 0.0187 +OL4 C24 H40 SINGLE n 1.085 0.0150 0.942 0.0182 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +OL4 CO2 O14 C04 109.47 5.0 +OL4 CO2 O05 CO4 109.47 5.0 +OL4 CO2 O05 CO1 109.47 5.0 +OL4 CO2 O12 CO4 109.47 5.0 +OL4 CO2 O12 CO3 109.47 5.0 +OL4 CO2 O06 CO1 109.47 5.0 +OL4 CO2 O06 CO3 109.47 5.0 +OL4 CO2 N05 C32 121.5285 5.0 +OL4 CO2 N05 C24 121.5285 5.0 +OL4 CO4 O03 C04 109.47 5.0 +OL4 CO4 O05 CO1 109.47 5.0 +OL4 CO4 O07 CO1 109.47 5.0 +OL4 CO4 O07 CO3 109.47 5.0 +OL4 CO4 O12 CO3 109.47 5.0 +OL4 CO1 O07 CO3 109.47 5.0 +OL4 CO1 O06 CO3 109.47 5.0 +OL4 CO1 N04 C22 121.5285 5.0 +OL4 CO1 N04 C18 121.5285 5.0 +OL4 CO3 N06 C34 121.5285 5.0 +OL4 CO3 N06 C28 121.5285 5.0 +OL4 O04 C13 N03 125.896 1.55 +OL4 O04 C13 N02 125.896 1.55 +OL4 N03 C13 N02 108.208 1.50 +OL4 C13 N03 C11 113.758 1.58 +OL4 C13 N03 H1 121.984 3.00 +OL4 C11 N03 H1 124.258 3.00 +OL4 N03 C11 C10 114.000 3.00 +OL4 N03 C11 C12 102.833 1.50 +OL4 N03 C11 H2 110.185 1.50 +OL4 C10 C11 C12 108.476 3.00 +OL4 C10 C11 H2 110.608 1.50 +OL4 C12 C11 H2 110.728 1.50 +OL4 C11 C10 S01 106.405 3.00 +OL4 C11 C10 H3 110.391 1.50 +OL4 C11 C10 H4 110.391 1.50 +OL4 S01 C10 H3 110.460 1.50 +OL4 S01 C10 H4 110.460 1.50 +OL4 H3 C10 H4 108.555 1.50 +OL4 C10 S01 C09 89.912 3.00 +OL4 C13 N02 C12 113.758 1.58 +OL4 C13 N02 H5 121.984 3.00 +OL4 C12 N02 H5 124.258 3.00 +OL4 C11 C12 N02 102.833 1.50 +OL4 C11 C12 C09 108.461 1.50 +OL4 C11 C12 H6 110.728 1.50 +OL4 N02 C12 C09 114.000 3.00 +OL4 N02 C12 H6 110.185 1.50 +OL4 C09 C12 H6 110.742 1.50 +OL4 S01 C09 C12 104.439 3.00 +OL4 S01 C09 C08 112.468 3.00 +OL4 S01 C09 H7 107.905 1.50 +OL4 C12 C09 C08 115.638 3.00 +OL4 C12 C09 H7 108.008 1.50 +OL4 C08 C09 H7 107.958 1.50 +OL4 C09 C08 C07 114.367 3.00 +OL4 C09 C08 H8 108.636 1.50 +OL4 C09 C08 H9 108.636 1.50 +OL4 C07 C08 H8 108.645 1.50 +OL4 C07 C08 H9 108.645 1.50 +OL4 H8 C08 H9 107.591 1.50 +OL4 C08 C07 C06 112.579 3.00 +OL4 C08 C07 H10 109.093 1.50 +OL4 C08 C07 H11 109.093 1.50 +OL4 C06 C07 H10 108.661 1.50 +OL4 C06 C07 H11 108.661 1.50 +OL4 H10 C07 H11 107.572 1.94 +OL4 C07 C06 C05 113.986 3.00 +OL4 C07 C06 H12 108.606 1.80 +OL4 C07 C06 H13 108.606 1.80 +OL4 C05 C06 H12 108.843 1.50 +OL4 C05 C06 H13 108.843 1.50 +OL4 H12 C06 H13 107.566 1.82 +OL4 C06 C05 C01 112.779 1.69 +OL4 C06 C05 H14 108.951 1.50 +OL4 C06 C05 H15 108.951 1.50 +OL4 C01 C05 H14 108.933 1.50 +OL4 C01 C05 H15 108.933 1.50 +OL4 H14 C05 H15 107.827 1.56 +OL4 C05 C01 O01 121.605 1.50 +OL4 C05 C01 N01 116.724 2.00 +OL4 O01 C01 N01 121.672 1.50 +OL4 C01 N01 C02 124.354 3.00 +OL4 C01 N01 H16 117.506 3.00 +OL4 C02 N01 H16 118.140 3.00 +OL4 N01 C02 C37 112.200 2.75 +OL4 N01 C02 H17 108.989 1.50 +OL4 N01 C02 H18 108.989 1.50 +OL4 C37 C02 H17 109.155 1.50 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C34 H27 118.607 1.50 +OL4 C34 C35 C30 118.687 1.50 +OL4 C34 C35 H28 120.589 1.50 +OL4 C30 C35 H28 120.724 1.50 +OL4 C35 C30 C29 119.256 3.00 +OL4 C35 C30 H29 120.372 1.50 +OL4 C29 C30 H29 120.372 1.50 +OL4 C30 C29 C28 118.687 1.50 +OL4 C30 C29 H30 120.724 1.50 +OL4 C28 C29 H30 120.589 1.50 +OL4 N06 C28 C29 123.214 2.84 +OL4 N06 C28 H31 118.179 1.50 +OL4 C29 C28 H31 118.607 1.50 +OL4 C32 N05 C24 116.943 2.24 +OL4 N05 C32 C33 123.214 2.84 +OL4 N05 C32 H36 118.179 1.50 +OL4 C33 C32 H36 118.607 1.50 +OL4 C32 C33 C26 118.687 1.50 +OL4 C32 C33 H37 120.589 1.50 +OL4 C26 C33 H37 120.724 1.50 +OL4 C33 C26 C25 119.256 3.00 +OL4 C33 C26 H38 120.372 1.50 +OL4 C25 C26 H38 120.372 1.50 +OL4 C26 C25 C24 118.687 1.50 +OL4 C26 C25 H39 120.724 1.50 +OL4 C24 C25 H39 120.589 1.50 +OL4 N05 C24 C25 123.214 2.84 +OL4 N05 C24 H40 118.179 1.50 +OL4 C25 C24 H40 118.607 1.50 +OL4 O05 CO1 O07 97.5 6.95 +OL4 O05 CO1 O10 162.18 6.81 +OL4 O05 CO1 O06 88.9 5.26 +OL4 O05 CO1 N04 89.57 6.5 +OL4 O07 CO1 O10 97.5 6.95 +OL4 O07 CO1 O06 95.43 8.07 +OL4 O07 CO1 N04 100.78 8.22 +OL4 O10 CO1 O06 88.9 5.26 +OL4 O10 CO1 N04 89.57 6.5 +OL4 O06 CO1 N04 162.54 12.51 +OL4 O14 CO2 O05 89.04 8.39 +OL4 O14 CO2 O12 90.03 7.61 +OL4 O14 CO2 O06 170.62 9.34 +OL4 O14 CO2 O09 90.03 7.61 +OL4 O14 CO2 N05 91.09 7.65 +OL4 O05 CO2 O12 89.04 8.39 +OL4 O05 CO2 O06 89.04 8.39 +OL4 O05 CO2 O09 89.04 8.39 +OL4 O05 CO2 N05 174.98 11.91 +OL4 O12 CO2 O06 90.03 7.61 +OL4 O12 CO2 O09 170.62 9.34 +OL4 O12 CO2 N05 91.09 7.65 +OL4 O06 CO2 O09 90.03 7.61 +OL4 O06 CO2 N05 91.09 7.65 +OL4 O09 CO2 N05 91.09 7.65 +OL4 O07 CO3 O12 95.43 8.07 +OL4 O07 CO3 N06 162.54 12.51 +OL4 O07 CO3 O16 88.9 5.26 +OL4 O07 CO3 O06 88.9 5.26 +OL4 O12 CO3 N06 100.78 8.22 +OL4 O12 CO3 O16 97.5 6.95 +OL4 O12 CO3 O06 97.5 6.95 +OL4 N06 CO3 O16 89.57 6.5 +OL4 N06 CO3 O06 89.57 6.5 +OL4 O16 CO3 O06 162.18 6.81 +OL4 O03 CO4 O05 88.82 5.93 +OL4 O03 CO4 O07 162.37 9.86 +OL4 O03 CO4 O12 96.91 9.54 +OL4 O03 CO4 O15 88.82 5.93 +OL4 O05 CO4 O07 88.82 5.93 +OL4 O05 CO4 O12 96.91 9.54 +OL4 O05 CO4 O15 162.37 9.86 +OL4 O07 CO4 O12 96.91 9.54 +OL4 O07 CO4 O15 88.82 5.93 +OL4 O12 CO4 O15 96.91 9.54 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +OL4 sp3_sp3_1 C05 C06 C07 C08 180.000 10.0 3 +OL4 sp3_sp3_2 C01 C05 C06 C07 180.000 10.0 3 +OL4 sp2_sp3_1 O01 C01 C05 C06 120.000 20.0 6 +OL4 sp2_sp2_1 C05 C01 N01 C02 180.000 5.0 2 +OL4 sp2_sp3_2 C01 N01 C02 C37 120.000 20.0 6 +OL4 sp3_sp3_3 N01 C02 C37 C04 180.000 10.0 3 +OL4 sp3_sp3_4 O14 C04 C37 C02 60.000 10.0 3 +OL4 sp2_sp2_2 O04 C13 N03 C11 180.000 5.0 1 +OL4 sp2_sp2_3 O04 C13 N02 C12 180.000 5.0 1 +OL4 const_0 C21 C22 N04 C18 0.000 0.0 1 +OL4 const_1 C19 C18 N04 C22 0.000 0.0 1 +OL4 const_2 C20 C21 C22 N04 0.000 0.0 1 +OL4 const_3 C19 C20 C21 C22 0.000 0.0 1 +OL4 const_4 C18 C19 C20 C21 0.000 0.0 1 +OL4 const_5 N04 C18 C19 C20 0.000 0.0 1 +OL4 sp2_sp3_3 C13 N03 C11 C10 120.000 20.0 6 +OL4 const_6 C35 C34 N06 C28 0.000 0.0 1 +OL4 const_7 C29 C28 N06 C34 0.000 0.0 1 +OL4 const_8 N06 C34 C35 C30 0.000 0.0 1 +OL4 const_9 C29 C30 C35 C34 0.000 0.0 1 +OL4 const_10 C28 C29 C30 C35 0.000 0.0 1 +OL4 const_11 N06 C28 C29 C30 0.000 0.0 1 +OL4 sp3_sp3_5 S01 C10 C11 N03 180.000 10.0 3 +OL4 sp3_sp3_6 N03 C11 C12 N02 60.000 10.0 3 +OL4 const_12 C33 C32 N05 C24 0.000 0.0 1 +OL4 const_13 C25 C24 N05 C32 0.000 0.0 1 +OL4 const_14 N05 C32 C33 C26 0.000 0.0 1 +OL4 const_15 C25 C26 C33 C32 0.000 0.0 1 +OL4 const_16 C24 C25 C26 C33 0.000 0.0 1 +OL4 const_17 N05 C24 C25 C26 0.000 0.0 1 +OL4 sp3_sp3_7 C11 C10 S01 C09 -60.000 10.0 3 +OL4 sp3_sp3_8 C08 C09 S01 C10 -60.000 10.0 3 +OL4 sp2_sp3_4 C13 N02 C12 C11 0.000 20.0 6 +OL4 sp3_sp3_9 C08 C09 C12 C11 180.000 10.0 3 +OL4 sp3_sp3_10 C07 C08 C09 S01 180.000 10.0 3 +OL4 sp3_sp3_11 C06 C07 C08 C09 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +OL4 chir_1 C11 N03 C10 C12 negative +OL4 chir_2 C12 N02 C09 C11 positive +OL4 chir_3 C09 S01 C12 C08 positive +OL4 chir_4 C04 O14 O03 C37 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +OL4 plan-9 CO2 0.060 +OL4 plan-9 N05 0.060 +OL4 plan-9 C32 0.060 +OL4 plan-9 C24 0.060 +OL4 plan-10 CO1 0.060 +OL4 plan-10 N04 0.060 +OL4 plan-10 C22 0.060 +OL4 plan-10 C18 0.060 +OL4 plan-11 CO3 0.060 +OL4 plan-11 N06 0.060 +OL4 plan-11 C34 0.060 +OL4 plan-11 C28 0.060 +OL4 plan-1 C18 0.020 +OL4 plan-1 C19 0.020 +OL4 plan-1 C20 0.020 +OL4 plan-1 C21 0.020 +OL4 plan-1 C22 0.020 +OL4 plan-1 H22 0.020 +OL4 plan-1 H23 0.020 +OL4 plan-1 H24 0.020 +OL4 plan-1 H25 0.020 +OL4 plan-1 H26 0.020 +OL4 plan-1 N04 0.020 +OL4 plan-2 C28 0.020 +OL4 plan-2 C29 0.020 +OL4 plan-2 C30 0.020 +OL4 plan-2 C34 0.020 +OL4 plan-2 C35 0.020 +OL4 plan-2 H27 0.020 +OL4 plan-2 H28 0.020 +OL4 plan-2 H29 0.020 +OL4 plan-2 H30 0.020 +OL4 plan-2 H31 0.020 +OL4 plan-2 N06 0.020 +OL4 plan-3 C24 0.020 +OL4 plan-3 C25 0.020 +OL4 plan-3 C26 0.020 +OL4 plan-3 C32 0.020 +OL4 plan-3 C33 0.020 +OL4 plan-3 H36 0.020 +OL4 plan-3 H37 0.020 +OL4 plan-3 H38 0.020 +OL4 plan-3 H39 0.020 +OL4 plan-3 H40 0.020 +OL4 plan-3 N05 0.020 +OL4 plan-4 C13 0.020 +OL4 plan-4 N02 0.020 +OL4 plan-4 N03 0.020 +OL4 plan-4 O04 0.020 +OL4 plan-5 C11 0.020 +OL4 plan-5 C13 0.020 +OL4 plan-5 H1 0.020 +OL4 plan-5 N03 0.020 +OL4 plan-6 C12 0.020 +OL4 plan-6 C13 0.020 +OL4 plan-6 H5 0.020 +OL4 plan-6 N02 0.020 +OL4 plan-7 C01 0.020 +OL4 plan-7 C05 0.020 +OL4 plan-7 N01 0.020 +OL4 plan-7 O01 0.020 +OL4 plan-8 C01 0.020 +OL4 plan-8 C02 0.020 +OL4 plan-8 H16 0.020 +OL4 plan-8 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +OL4 ring-1 C13 NO +OL4 ring-1 N03 NO +OL4 ring-1 C11 NO +OL4 ring-1 N02 NO +OL4 ring-1 C12 NO +OL4 ring-2 N04 YES +OL4 ring-2 C22 YES +OL4 ring-2 C21 YES +OL4 ring-2 C20 YES +OL4 ring-2 C19 YES +OL4 ring-2 C18 YES +OL4 ring-3 N06 YES +OL4 ring-3 C34 YES +OL4 ring-3 C35 YES +OL4 ring-3 C30 YES +OL4 ring-3 C29 YES +OL4 ring-3 C28 YES +OL4 ring-4 C11 NO +OL4 ring-4 C10 NO +OL4 ring-4 S01 NO +OL4 ring-4 C12 NO +OL4 ring-4 C09 NO +OL4 ring-5 N05 YES +OL4 ring-5 C32 YES +OL4 ring-5 C33 YES +OL4 ring-5 C26 YES +OL4 ring-5 C25 YES +OL4 ring-5 C24 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +OL4 acedrg 311 'dictionary generator' +OL4 'acedrg_database' 12 'data source' +OL4 rdkit 2019.09.1 'Chemoinformatics tool' +OL4 servalcat 0.4.93 'optimization tool' +OL4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OL5.cif b/o/OL5.cif index d877d4353d..8a738a3a61 100644 --- a/o/OL5.cif +++ b/o/OL5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OL5 OL5 N-biotin-C-Co4(mu3-O)4(OAc)(Py)3(H2O)3-beta-alanine NON-POLYMER 90 50 . data_comp_OL5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,100 +20,100 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OL5 CO4 CO4 CO CO 9.00 -2.974 -2.396 -16.755 -OL5 CO1 CO1 CO CO 9.00 -0.919 -3.061 -18.798 -OL5 CO3 CO3 CO CO 7.00 -2.575 -1.383 -19.486 -OL5 CO2 CO2 CO CO 9.00 -3.621 -4.022 -18.876 -OL5 O04 O04 O O 0 -14.309 1.201 -7.915 -OL5 C13 C13 C CR5 0 -13.138 0.901 -8.193 -OL5 N03 N03 N NH1 0 -12.108 0.845 -7.330 -OL5 C11 C11 C CH1 0 -10.872 0.408 -7.941 -OL5 C10 C10 C CH2 0 -10.414 -0.968 -7.455 -OL5 S01 S01 S S2 0 -11.137 -2.169 -8.566 -OL5 N02 N02 N NH1 0 -12.672 0.581 -9.415 -OL5 C12 C12 C CH1 0 -11.247 0.327 -9.444 -OL5 C09 C09 C CH1 0 -10.801 -1.079 -9.982 -OL5 C08 C08 C CH2 0 -11.428 -1.595 -11.282 -OL5 C07 C07 C CH2 0 -10.760 -2.814 -11.930 -OL5 C06 C06 C CH2 0 -11.375 -3.242 -13.272 -OL5 C05 C05 C CH2 0 -10.701 -4.413 -13.989 -OL5 C01 C01 C C 0 -9.355 -4.061 -14.592 -OL5 O01 O01 O O 0 -9.267 -3.167 -15.450 -OL5 N01 N01 N NH1 0 -8.270 -4.726 -14.154 -OL5 C02 C02 C CH2 0 -6.873 -4.424 -14.449 -OL5 C37 C37 C CH2 0 -6.421 -4.933 -15.816 -OL5 C04 C04 C CH1 0 -5.006 -4.565 -16.238 -OL5 O14 O14 O OC -1 -4.805 -5.104 -17.535 -OL5 O03 O03 O OC -1 -4.858 -3.154 -16.300 -OL5 O05 O05 O O -2 -2.065 -4.115 -17.499 -OL5 O07 O07 O O -2 -1.438 -1.423 -17.748 -OL5 N07 N07 N NRD6 0 -1.930 -2.704 -14.908 -OL5 C44 C44 C CR16 0 -1.802 -3.827 -14.195 -OL5 C43 C43 C CR16 0 -0.872 -3.986 -13.206 -OL5 C42 C42 C CR16 0 -0.028 -2.952 -12.927 -OL5 C41 C41 C CR16 0 -0.135 -1.794 -13.639 -OL5 C40 C40 C CR16 0 -1.089 -1.707 -14.614 -OL5 O12 O12 O O -2 -4.162 -2.064 -18.392 -OL5 N06 N06 N NRD6 0 -3.926 -0.525 -20.860 -OL5 C34 C34 C CR16 0 -3.835 -0.888 -22.142 -OL5 C35 C35 C CR16 0 -4.854 -0.726 -23.040 -OL5 C30 C30 C CR16 0 -6.023 -0.169 -22.611 -OL5 C29 C29 C CR16 0 -6.143 0.211 -21.306 -OL5 C28 C28 C CR16 0 -5.081 0.019 -20.467 -OL5 O11 O11 O OC -1 -0.997 -0.318 -20.324 -OL5 C16 C16 C CH1 0 0.035 -1.170 -20.790 -OL5 C17 C17 C CH3 0 1.104 -0.432 -21.469 -OL5 O10 O10 O OC -1 0.507 -1.912 -19.677 -OL5 O15 O15 O O -2 -3.649 -0.543 -16.089 -OL5 O06 O06 O O -2 -2.308 -3.228 -20.281 -OL5 O09 O09 O O -2 -2.959 -5.874 -19.555 -OL5 O08 O08 O O -2 0.088 -4.737 -19.307 -OL5 N05 N05 N NRD6 0 -5.206 -4.055 -20.275 -OL5 C32 C32 C CR16 0 -6.399 -3.512 -20.014 -OL5 C33 C33 C CR16 0 -7.353 -3.308 -20.971 -OL5 C26 C26 C CR16 0 -7.081 -3.676 -22.256 -OL5 C25 C25 C CR16 0 -5.871 -4.233 -22.550 -OL5 C24 C24 C CR16 0 -4.966 -4.406 -21.540 -OL5 H1 H1 H H 0 -12.198 1.041 -6.494 -OL5 H2 H2 H H 0 -10.164 1.080 -7.794 -OL5 H3 H3 H H 0 -10.720 -1.126 -6.527 -OL5 H4 H4 H H 0 -9.426 -1.029 -7.475 -OL5 H5 H5 H H 0 -13.192 0.557 -10.104 -OL5 H6 H6 H H 0 -10.793 1.044 -9.948 -OL5 H7 H7 H H 0 -9.810 -1.049 -10.116 -OL5 H8 H8 H H 0 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2.84 -OL5 N06 C28 H31 118.179 1.50 -OL5 C29 C28 H31 118.607 1.50 -OL5 O11 C16 C17 113.213 3.00 -OL5 O11 C16 O10 107.236 3.00 -OL5 O11 C16 H32 109.287 3.00 -OL5 C17 C16 O10 113.213 3.00 -OL5 C17 C16 H32 109.125 3.00 -OL5 O10 C16 H32 109.287 3.00 -OL5 C16 C17 H33 109.125 3.00 -OL5 C16 C17 H34 109.125 3.00 -OL5 C16 C17 H35 109.125 3.00 -OL5 H33 C17 H34 109.512 1.50 -OL5 H33 C17 H35 109.512 1.50 -OL5 H34 C17 H35 109.512 1.50 -OL5 C32 N05 C24 116.943 2.24 -OL5 N05 C32 C33 123.214 2.84 -OL5 N05 C32 H39 118.179 1.50 -OL5 C33 C32 H39 118.607 1.50 -OL5 C32 C33 C26 118.687 1.50 -OL5 C32 C33 H40 120.589 1.50 -OL5 C26 C33 H40 120.724 1.50 -OL5 C33 C26 C25 119.256 3.00 -OL5 C33 C26 H41 120.372 1.50 -OL5 C25 C26 H41 120.372 1.50 -OL5 C26 C25 C24 118.687 1.50 -OL5 C26 C25 H42 120.724 1.50 -OL5 C24 C25 H42 120.589 1.50 -OL5 N05 C24 C25 123.214 2.84 -OL5 N05 C24 H43 118.179 1.50 -OL5 C25 C24 H43 118.607 1.50 -OL5 O05 CO1 O07 88.821 5.928 -OL5 O05 CO1 O06 96.905 9.536 -OL5 O05 CO1 O08 88.821 5.928 -OL5 O05 CO1 O10 162.367 9.857 -OL5 O07 CO1 O06 96.905 9.536 -OL5 O07 CO1 O08 162.367 9.857 -OL5 O07 CO1 O10 88.821 5.928 -OL5 O06 CO1 O08 96.905 9.536 -OL5 O06 CO1 O10 96.905 9.536 -OL5 O08 CO1 O10 88.821 5.928 -OL5 O09 CO2 O14 90.027 7.605 -OL5 O09 CO2 O05 89.039 8.395 -OL5 O09 CO2 O12 170.619 9.343 -OL5 O09 CO2 O06 90.027 7.605 -OL5 O09 CO2 N05 91.088 7.647 -OL5 O14 CO2 O05 89.039 8.395 -OL5 O14 CO2 O12 90.027 7.605 -OL5 O14 CO2 O06 170.619 9.343 -OL5 O14 CO2 N05 91.088 7.647 -OL5 O05 CO2 O12 89.039 8.395 -OL5 O05 CO2 O06 89.039 8.395 -OL5 O05 CO2 N05 174.978 11.913 -OL5 O12 CO2 O06 90.027 7.605 -OL5 O12 CO2 N05 91.088 7.647 -OL5 O06 CO2 N05 91.088 7.647 -OL5 N06 CO3 O07 162.542 12.511 -OL5 N06 CO3 O12 89.57 6.497 -OL5 N06 CO3 O11 89.57 6.497 -OL5 N06 CO3 O06 100.779 8.216 -OL5 O07 CO3 O12 88.904 5.26 -OL5 O07 CO3 O11 88.904 5.26 -OL5 O07 CO3 O06 95.43 8.07 -OL5 O12 CO3 O11 162.182 6.805 -OL5 O12 CO3 O06 97.497 6.948 -OL5 O11 CO3 O06 97.497 6.948 -OL5 O03 CO4 O05 90.027 7.605 -OL5 O03 CO4 O07 170.619 9.343 -OL5 O03 CO4 O12 89.039 8.395 -OL5 O03 CO4 O15 90.027 7.605 -OL5 O03 CO4 N07 91.088 7.647 -OL5 O05 CO4 O07 90.027 7.605 -OL5 O05 CO4 O12 89.039 8.395 -OL5 O05 CO4 O15 170.619 9.343 -OL5 O05 CO4 N07 91.088 7.647 -OL5 O07 CO4 O12 89.039 8.395 -OL5 O07 CO4 O15 90.027 7.605 -OL5 O07 CO4 N07 91.088 7.647 -OL5 O12 CO4 O15 89.039 8.395 -OL5 O12 CO4 N07 174.978 11.913 -OL5 O15 CO4 N07 91.088 7.647 +OL5 CO2 O14 C04 109.47 5.0 +OL5 CO2 O05 CO4 109.47 5.0 +OL5 CO2 O05 CO1 109.47 5.0 +OL5 CO2 O12 CO4 109.47 5.0 +OL5 CO2 O12 CO3 109.47 5.0 +OL5 CO2 O06 CO1 109.47 5.0 +OL5 CO2 O06 CO3 109.47 5.0 +OL5 CO2 N05 C32 121.5285 5.0 +OL5 CO2 N05 C24 121.5285 5.0 +OL5 CO4 O03 C04 109.47 5.0 +OL5 CO4 O05 CO1 109.47 5.0 +OL5 CO4 O07 CO1 109.47 5.0 +OL5 CO4 O07 CO3 109.47 5.0 +OL5 CO4 N07 C44 121.5285 5.0 +OL5 CO4 N07 C40 121.5285 5.0 +OL5 CO4 O12 CO3 109.47 5.0 +OL5 CO1 O07 CO3 109.47 5.0 +OL5 CO1 O10 C16 109.47 5.0 +OL5 CO1 O06 CO3 109.47 5.0 +OL5 CO3 N06 C34 121.5285 5.0 +OL5 CO3 N06 C28 121.5285 5.0 +OL5 CO3 O11 C16 109.47 5.0 +OL5 O04 C13 N03 125.896 1.55 +OL5 O04 C13 N02 125.896 1.55 +OL5 N03 C13 N02 108.208 1.50 +OL5 C13 N03 C11 113.758 1.58 +OL5 C13 N03 H1 121.984 3.00 +OL5 C11 N03 H1 124.258 3.00 +OL5 N03 C11 C10 114.000 3.00 +OL5 N03 C11 C12 102.833 1.50 +OL5 N03 C11 H2 110.185 1.50 +OL5 C10 C11 C12 108.476 3.00 +OL5 C10 C11 H2 110.608 1.50 +OL5 C12 C11 H2 110.728 1.50 +OL5 C11 C10 S01 106.405 3.00 +OL5 C11 C10 H3 110.391 1.50 +OL5 C11 C10 H4 110.391 1.50 +OL5 S01 C10 H3 110.460 1.50 +OL5 S01 C10 H4 110.460 1.50 +OL5 H3 C10 H4 108.555 1.50 +OL5 C10 S01 C09 89.912 3.00 +OL5 C13 N02 C12 113.758 1.58 +OL5 C13 N02 H5 121.984 3.00 +OL5 C12 N02 H5 124.258 3.00 +OL5 C11 C12 N02 102.833 1.50 +OL5 C11 C12 C09 108.461 1.50 +OL5 C11 C12 H6 110.728 1.50 +OL5 N02 C12 C09 114.000 3.00 +OL5 N02 C12 H6 110.185 1.50 +OL5 C09 C12 H6 110.742 1.50 +OL5 S01 C09 C12 104.439 3.00 +OL5 S01 C09 C08 112.468 3.00 +OL5 S01 C09 H7 107.905 1.50 +OL5 C12 C09 C08 115.638 3.00 +OL5 C12 C09 H7 108.008 1.50 +OL5 C08 C09 H7 107.958 1.50 +OL5 C09 C08 C07 114.367 3.00 +OL5 C09 C08 H8 108.636 1.50 +OL5 C09 C08 H9 108.636 1.50 +OL5 C07 C08 H8 108.645 1.50 +OL5 C07 C08 H9 108.645 1.50 +OL5 H8 C08 H9 107.591 1.50 +OL5 C08 C07 C06 112.579 3.00 +OL5 C08 C07 H10 109.093 1.50 +OL5 C08 C07 H11 109.093 1.50 +OL5 C06 C07 H10 108.661 1.50 +OL5 C06 C07 H11 108.661 1.50 +OL5 H10 C07 H11 107.572 1.94 +OL5 C07 C06 C05 113.986 3.00 +OL5 C07 C06 H12 108.606 1.80 +OL5 C07 C06 H13 108.606 1.80 +OL5 C05 C06 H12 108.843 1.50 +OL5 C05 C06 H13 108.843 1.50 +OL5 H12 C06 H13 107.566 1.82 +OL5 C06 C05 C01 112.779 1.69 +OL5 C06 C05 H14 108.951 1.50 +OL5 C06 C05 H15 108.951 1.50 +OL5 C01 C05 H14 108.933 1.50 +OL5 C01 C05 H15 108.933 1.50 +OL5 H14 C05 H15 107.827 1.56 +OL5 C05 C01 O01 121.605 1.50 +OL5 C05 C01 N01 116.724 2.00 +OL5 O01 C01 N01 121.672 1.50 +OL5 C01 N01 C02 124.354 3.00 +OL5 C01 N01 H16 117.506 3.00 +OL5 C02 N01 H16 118.140 3.00 +OL5 N01 C02 C37 112.200 2.75 +OL5 N01 C02 H17 108.989 1.50 +OL5 N01 C02 H18 108.989 1.50 +OL5 C37 C02 H17 109.155 1.50 +OL5 C37 C02 H18 109.155 1.50 +OL5 H17 C02 H18 107.932 1.94 +OL5 C02 C37 C04 113.014 3.00 +OL5 C02 C37 H19 108.801 1.50 +OL5 C02 C37 H20 108.801 1.50 +OL5 C04 C37 H19 108.779 1.50 +OL5 C04 C37 H20 108.779 1.50 +OL5 H19 C37 H20 107.693 2.03 +OL5 C37 C04 O14 108.583 3.00 +OL5 C37 C04 O03 108.583 3.00 +OL5 C37 C04 H21 109.541 1.50 +OL5 O14 C04 O03 107.236 3.00 +OL5 O14 C04 H21 109.287 3.00 +OL5 O03 C04 H21 109.287 3.00 +OL5 C44 N07 C40 116.943 2.24 +OL5 N07 C44 C43 123.214 2.84 +OL5 N07 C44 H22 118.179 1.50 +OL5 C43 C44 H22 118.607 1.50 +OL5 C44 C43 C42 118.687 1.50 +OL5 C44 C43 H23 120.589 1.50 +OL5 C42 C43 H23 120.724 1.50 +OL5 C43 C42 C41 119.256 3.00 +OL5 C43 C42 H24 120.372 1.50 +OL5 C41 C42 H24 120.372 1.50 +OL5 C42 C41 C40 118.687 1.50 +OL5 C42 C41 H25 120.724 1.50 +OL5 C40 C41 H25 120.589 1.50 +OL5 N07 C40 C41 123.214 2.84 +OL5 N07 C40 H26 118.179 1.50 +OL5 C41 C40 H26 118.607 1.50 +OL5 C34 N06 C28 116.943 2.24 +OL5 N06 C34 C35 123.214 2.84 +OL5 N06 C34 H27 118.179 1.50 +OL5 C35 C34 H27 118.607 1.50 +OL5 C34 C35 C30 118.687 1.50 +OL5 C34 C35 H28 120.589 1.50 +OL5 C30 C35 H28 120.724 1.50 +OL5 C35 C30 C29 119.256 3.00 +OL5 C35 C30 H29 120.372 1.50 +OL5 C29 C30 H29 120.372 1.50 +OL5 C30 C29 C28 118.687 1.50 +OL5 C30 C29 H30 120.724 1.50 +OL5 C28 C29 H30 120.589 1.50 +OL5 N06 C28 C29 123.214 2.84 +OL5 N06 C28 H31 118.179 1.50 +OL5 C29 C28 H31 118.607 1.50 +OL5 O11 C16 C17 113.213 3.00 +OL5 O11 C16 O10 107.236 3.00 +OL5 O11 C16 H32 109.287 3.00 +OL5 C17 C16 O10 113.213 3.00 +OL5 C17 C16 H32 109.125 3.00 +OL5 O10 C16 H32 109.287 3.00 +OL5 C16 C17 H33 109.125 3.00 +OL5 C16 C17 H34 109.125 3.00 +OL5 C16 C17 H35 109.125 3.00 +OL5 H33 C17 H34 109.512 1.50 +OL5 H33 C17 H35 109.512 1.50 +OL5 H34 C17 H35 109.512 1.50 +OL5 C32 N05 C24 116.943 2.24 +OL5 N05 C32 C33 123.214 2.84 +OL5 N05 C32 H39 118.179 1.50 +OL5 C33 C32 H39 118.607 1.50 +OL5 C32 C33 C26 118.687 1.50 +OL5 C32 C33 H40 120.589 1.50 +OL5 C26 C33 H40 120.724 1.50 +OL5 C33 C26 C25 119.256 3.00 +OL5 C33 C26 H41 120.372 1.50 +OL5 C25 C26 H41 120.372 1.50 +OL5 C26 C25 C24 118.687 1.50 +OL5 C26 C25 H42 120.724 1.50 +OL5 C24 C25 H42 120.589 1.50 +OL5 N05 C24 C25 123.214 2.84 +OL5 N05 C24 H43 118.179 1.50 +OL5 C25 C24 H43 118.607 1.50 +OL5 O05 CO1 O07 88.82 5.93 +OL5 O05 CO1 O06 96.91 9.54 +OL5 O05 CO1 O08 88.82 5.93 +OL5 O05 CO1 O10 162.37 9.86 +OL5 O07 CO1 O06 96.91 9.54 +OL5 O07 CO1 O08 162.37 9.86 +OL5 O07 CO1 O10 88.82 5.93 +OL5 O06 CO1 O08 96.91 9.54 +OL5 O06 CO1 O10 96.91 9.54 +OL5 O08 CO1 O10 88.82 5.93 +OL5 O09 CO2 O14 90.03 7.61 +OL5 O09 CO2 O05 89.04 8.39 +OL5 O09 CO2 O12 170.62 9.34 +OL5 O09 CO2 O06 90.03 7.61 +OL5 O09 CO2 N05 91.09 7.65 +OL5 O14 CO2 O05 89.04 8.39 +OL5 O14 CO2 O12 90.03 7.61 +OL5 O14 CO2 O06 170.62 9.34 +OL5 O14 CO2 N05 91.09 7.65 +OL5 O05 CO2 O12 89.04 8.39 +OL5 O05 CO2 O06 89.04 8.39 +OL5 O05 CO2 N05 174.98 11.91 +OL5 O12 CO2 O06 90.03 7.61 +OL5 O12 CO2 N05 91.09 7.65 +OL5 O06 CO2 N05 91.09 7.65 +OL5 N06 CO3 O07 162.54 12.51 +OL5 N06 CO3 O12 89.57 6.5 +OL5 N06 CO3 O11 89.57 6.5 +OL5 N06 CO3 O06 100.78 8.22 +OL5 O07 CO3 O12 88.9 5.26 +OL5 O07 CO3 O11 88.9 5.26 +OL5 O07 CO3 O06 95.43 8.07 +OL5 O12 CO3 O11 162.18 6.81 +OL5 O12 CO3 O06 97.5 6.95 +OL5 O11 CO3 O06 97.5 6.95 +OL5 O03 CO4 O05 90.03 7.61 +OL5 O03 CO4 O07 170.62 9.34 +OL5 O03 CO4 O12 89.04 8.39 +OL5 O03 CO4 O15 90.03 7.61 +OL5 O03 CO4 N07 91.09 7.65 +OL5 O05 CO4 O07 90.03 7.61 +OL5 O05 CO4 O12 89.04 8.39 +OL5 O05 CO4 O15 170.62 9.34 +OL5 O05 CO4 N07 91.09 7.65 +OL5 O07 CO4 O12 89.04 8.39 +OL5 O07 CO4 O15 90.03 7.61 +OL5 O07 CO4 N07 91.09 7.65 +OL5 O12 CO4 O15 89.04 8.39 +OL5 O12 CO4 N07 174.98 11.91 +OL5 O15 CO4 N07 91.09 7.65 loop_ _chem_comp_tor.comp_id @@ -541,58 +558,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OL5 sp3_sp3_52 C05 C06 C07 C08 180.000 10.0 3 -OL5 sp3_sp3_61 C01 C05 C06 C07 180.000 10.0 3 -OL5 sp2_sp3_14 O01 C01 C05 C06 120.000 20.0 6 -OL5 sp2_sp2_63 C05 C01 N01 C02 180.000 5.0 2 -OL5 sp2_sp2_66 O01 C01 N01 H16 180.000 5.0 2 -OL5 sp2_sp3_20 C01 N01 C02 C37 120.000 20.0 6 -OL5 sp3_sp3_70 N01 C02 C37 C04 180.000 10.0 3 -OL5 sp3_sp3_82 O14 C04 C37 C02 60.000 10.0 3 -OL5 sp2_sp2_1 N02 C13 N03 C11 0.000 5.0 1 -OL5 sp2_sp2_4 O04 C13 N03 H1 0.000 5.0 1 -OL5 sp2_sp2_59 N03 C13 N02 C12 0.000 5.0 1 -OL5 sp2_sp2_62 O04 C13 N02 H5 0.000 5.0 1 -OL5 const_41 C43 C44 N07 C40 0.000 0.0 1 -OL5 const_67 C41 C40 N07 C44 0.000 0.0 1 -OL5 const_43 C42 C43 C44 N07 0.000 0.0 1 -OL5 const_46 H23 C43 C44 H22 0.000 0.0 1 -OL5 const_47 C41 C42 C43 C44 0.000 0.0 1 -OL5 const_50 H24 C42 C43 H23 0.000 0.0 1 -OL5 const_51 C40 C41 C42 C43 0.000 0.0 1 -OL5 const_54 H25 C41 C42 H24 0.000 0.0 1 -OL5 const_55 N07 C40 C41 C42 0.000 0.0 1 -OL5 const_58 H26 C40 C41 H25 0.000 0.0 1 -OL5 sp2_sp3_2 C13 N03 C11 C10 120.000 20.0 6 -OL5 const_23 C35 C34 N06 C28 0.000 0.0 1 -OL5 const_69 C29 C28 N06 C34 0.000 0.0 1 -OL5 const_25 N06 C34 C35 C30 0.000 0.0 1 -OL5 const_28 H27 C34 C35 H28 0.000 0.0 1 -OL5 const_29 C29 C30 C35 C34 0.000 0.0 1 -OL5 const_32 H29 C30 C35 H28 0.000 0.0 1 -OL5 const_33 C28 C29 C30 C35 0.000 0.0 1 -OL5 const_36 H30 C29 C30 H29 0.000 0.0 1 -OL5 const_37 N06 C28 C29 C30 0.000 0.0 1 -OL5 const_40 H31 C28 C29 H30 0.000 0.0 1 -OL5 sp3_sp3_91 O11 C16 C17 H33 60.000 10.0 3 -OL5 sp3_sp3_2 S01 C10 C11 N03 180.000 10.0 3 -OL5 sp3_sp3_25 N03 C11 C12 N02 60.000 10.0 3 -OL5 const_sp2_sp2_5 C33 C32 N05 C24 0.000 0.0 1 -OL5 const_71 C25 C24 N05 C32 0.000 0.0 1 -OL5 const_sp2_sp2_7 N05 C32 C33 C26 0.000 0.0 1 -OL5 const_10 H39 C32 C33 H40 0.000 0.0 1 -OL5 const_11 C25 C26 C33 C32 0.000 0.0 1 -OL5 const_14 H41 C26 C33 H40 0.000 0.0 1 -OL5 const_15 C24 C25 C26 C33 0.000 0.0 1 -OL5 const_18 H42 C25 C26 H41 0.000 0.0 1 -OL5 const_19 N05 C24 C25 C26 0.000 0.0 1 -OL5 const_22 H43 C24 C25 H42 0.000 0.0 1 -OL5 sp3_sp3_10 C11 C10 S01 C09 -60.000 10.0 3 -OL5 sp3_sp3_14 C08 C09 S01 C10 -60.000 10.0 3 -OL5 sp2_sp3_7 C13 N02 C12 C11 0.000 20.0 6 -OL5 sp3_sp3_19 C08 C09 C12 C11 180.000 10.0 3 -OL5 sp3_sp3_34 C07 C08 C09 S01 180.000 10.0 3 -OL5 sp3_sp3_43 C06 C07 C08 C09 180.000 10.0 3 +OL5 sp3_sp3_1 C05 C06 C07 C08 180.000 10.0 3 +OL5 sp3_sp3_2 C01 C05 C06 C07 180.000 10.0 3 +OL5 sp2_sp3_1 O01 C01 C05 C06 120.000 20.0 6 +OL5 sp2_sp2_1 C05 C01 N01 C02 180.000 5.0 2 +OL5 sp2_sp3_2 C01 N01 C02 C37 120.000 20.0 6 +OL5 sp3_sp3_3 N01 C02 C37 C04 180.000 10.0 3 +OL5 sp3_sp3_4 O14 C04 C37 C02 60.000 10.0 3 +OL5 sp2_sp2_2 O04 C13 N03 C11 180.000 5.0 1 +OL5 sp2_sp2_3 O04 C13 N02 C12 180.000 5.0 1 +OL5 const_0 C43 C44 N07 C40 0.000 0.0 1 +OL5 const_1 C41 C40 N07 C44 0.000 0.0 1 +OL5 const_2 C42 C43 C44 N07 0.000 0.0 1 +OL5 const_3 C41 C42 C43 C44 0.000 0.0 1 +OL5 const_4 C40 C41 C42 C43 0.000 0.0 1 +OL5 const_5 N07 C40 C41 C42 0.000 0.0 1 +OL5 sp2_sp3_3 C13 N03 C11 C10 120.000 20.0 6 +OL5 const_6 C35 C34 N06 C28 0.000 0.0 1 +OL5 const_7 C29 C28 N06 C34 0.000 0.0 1 +OL5 const_8 N06 C34 C35 C30 0.000 0.0 1 +OL5 const_9 C29 C30 C35 C34 0.000 0.0 1 +OL5 const_10 C28 C29 C30 C35 0.000 0.0 1 +OL5 const_11 N06 C28 C29 C30 0.000 0.0 1 +OL5 sp3_sp3_5 O11 C16 C17 H33 60.000 10.0 3 +OL5 sp3_sp3_6 S01 C10 C11 N03 180.000 10.0 3 +OL5 sp3_sp3_7 N03 C11 C12 N02 60.000 10.0 3 +OL5 const_12 C33 C32 N05 C24 0.000 0.0 1 +OL5 const_13 C25 C24 N05 C32 0.000 0.0 1 +OL5 const_14 N05 C32 C33 C26 0.000 0.0 1 +OL5 const_15 C25 C26 C33 C32 0.000 0.0 1 +OL5 const_16 C24 C25 C26 C33 0.000 0.0 1 +OL5 const_17 N05 C24 C25 C26 0.000 0.0 1 +OL5 sp3_sp3_8 C11 C10 S01 C09 -60.000 10.0 3 +OL5 sp3_sp3_9 C08 C09 S01 C10 -60.000 10.0 3 +OL5 sp2_sp3_4 C13 N02 C12 C11 0.000 20.0 6 +OL5 sp3_sp3_10 C08 C09 C12 C11 180.000 10.0 3 +OL5 sp3_sp3_11 C07 C08 C09 S01 180.000 10.0 3 +OL5 sp3_sp3_12 C06 C07 C08 C09 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -613,59 +615,71 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OL5 plan-1 C40 0.020 -OL5 plan-1 C41 0.020 -OL5 plan-1 C42 0.020 -OL5 plan-1 C43 0.020 -OL5 plan-1 C44 0.020 -OL5 plan-1 H22 0.020 -OL5 plan-1 H23 0.020 -OL5 plan-1 H24 0.020 -OL5 plan-1 H25 0.020 -OL5 plan-1 H26 0.020 -OL5 plan-1 N07 0.020 -OL5 plan-2 C28 0.020 -OL5 plan-2 C29 0.020 -OL5 plan-2 C30 0.020 -OL5 plan-2 C34 0.020 -OL5 plan-2 C35 0.020 -OL5 plan-2 H27 0.020 -OL5 plan-2 H28 0.020 -OL5 plan-2 H29 0.020 -OL5 plan-2 H30 0.020 -OL5 plan-2 H31 0.020 -OL5 plan-2 N06 0.020 -OL5 plan-3 C24 0.020 -OL5 plan-3 C25 0.020 -OL5 plan-3 C26 0.020 -OL5 plan-3 C32 0.020 -OL5 plan-3 C33 0.020 -OL5 plan-3 H39 0.020 -OL5 plan-3 H40 0.020 -OL5 plan-3 H41 0.020 -OL5 plan-3 H42 0.020 -OL5 plan-3 H43 0.020 -OL5 plan-3 N05 0.020 -OL5 plan-4 C13 0.020 -OL5 plan-4 N02 0.020 -OL5 plan-4 N03 0.020 -OL5 plan-4 O04 0.020 -OL5 plan-5 C11 0.020 -OL5 plan-5 C13 0.020 -OL5 plan-5 H1 0.020 -OL5 plan-5 N03 0.020 -OL5 plan-6 C12 0.020 -OL5 plan-6 C13 0.020 -OL5 plan-6 H5 0.020 -OL5 plan-6 N02 0.020 -OL5 plan-7 C01 0.020 -OL5 plan-7 C05 0.020 -OL5 plan-7 N01 0.020 -OL5 plan-7 O01 0.020 -OL5 plan-8 C01 0.020 -OL5 plan-8 C02 0.020 -OL5 plan-8 H16 0.020 -OL5 plan-8 N01 0.020 +OL5 plan-9 CO2 0.060 +OL5 plan-9 N05 0.060 +OL5 plan-9 C32 0.060 +OL5 plan-9 C24 0.060 +OL5 plan-10 CO4 0.060 +OL5 plan-10 N07 0.060 +OL5 plan-10 C44 0.060 +OL5 plan-10 C40 0.060 +OL5 plan-11 CO3 0.060 +OL5 plan-11 N06 0.060 +OL5 plan-11 C34 0.060 +OL5 plan-11 C28 0.060 +OL5 plan-1 C40 0.020 +OL5 plan-1 C41 0.020 +OL5 plan-1 C42 0.020 +OL5 plan-1 C43 0.020 +OL5 plan-1 C44 0.020 +OL5 plan-1 H22 0.020 +OL5 plan-1 H23 0.020 +OL5 plan-1 H24 0.020 +OL5 plan-1 H25 0.020 +OL5 plan-1 H26 0.020 +OL5 plan-1 N07 0.020 +OL5 plan-2 C28 0.020 +OL5 plan-2 C29 0.020 +OL5 plan-2 C30 0.020 +OL5 plan-2 C34 0.020 +OL5 plan-2 C35 0.020 +OL5 plan-2 H27 0.020 +OL5 plan-2 H28 0.020 +OL5 plan-2 H29 0.020 +OL5 plan-2 H30 0.020 +OL5 plan-2 H31 0.020 +OL5 plan-2 N06 0.020 +OL5 plan-3 C24 0.020 +OL5 plan-3 C25 0.020 +OL5 plan-3 C26 0.020 +OL5 plan-3 C32 0.020 +OL5 plan-3 C33 0.020 +OL5 plan-3 H39 0.020 +OL5 plan-3 H40 0.020 +OL5 plan-3 H41 0.020 +OL5 plan-3 H42 0.020 +OL5 plan-3 H43 0.020 +OL5 plan-3 N05 0.020 +OL5 plan-4 C13 0.020 +OL5 plan-4 N02 0.020 +OL5 plan-4 N03 0.020 +OL5 plan-4 O04 0.020 +OL5 plan-5 C11 0.020 +OL5 plan-5 C13 0.020 +OL5 plan-5 H1 0.020 +OL5 plan-5 N03 0.020 +OL5 plan-6 C12 0.020 +OL5 plan-6 C13 0.020 +OL5 plan-6 H5 0.020 +OL5 plan-6 N02 0.020 +OL5 plan-7 C01 0.020 +OL5 plan-7 C05 0.020 +OL5 plan-7 N01 0.020 +OL5 plan-7 O01 0.020 +OL5 plan-8 C01 0.020 +OL5 plan-8 C02 0.020 +OL5 plan-8 H16 0.020 +OL5 plan-8 N01 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -706,14 +720,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OL5 acedrg 290 "dictionary generator" -OL5 acedrg_database 12 "data source" -OL5 rdkit 2019.09.1 "Chemoinformatics tool" -OL5 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OL5 servalcat 0.4.62 'optimization tool' +OL5 acedrg 311 'dictionary generator' +OL5 'acedrg_database' 12 'data source' +OL5 rdkit 2019.09.1 'Chemoinformatics tool' +OL5 servalcat 0.4.93 'optimization tool' +OL5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OLS.cif b/o/OLS.cif index a02c892f5a..029c826c1d 100644 --- a/o/OLS.cif +++ b/o/OLS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OLS OLS N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine NON-POLYMER 94 53 . data_comp_OLS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,104 +20,104 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OLS CO4 CO4 CO CO 9.00 -3.022 -2.123 -16.921 -OLS CO1 CO1 CO CO 10.00 -0.811 -2.739 -18.853 -OLS CO3 CO3 CO CO 6.00 -2.843 -1.036 -19.444 -OLS CO2 CO2 CO CO 9.00 -3.656 -3.678 -19.092 -OLS O04 O04 O O 0 -14.378 1.041 -7.900 -OLS C13 C13 C CR5 0 -13.196 0.798 -8.187 -OLS N03 N03 N NH1 0 -12.156 0.809 -7.334 -OLS C11 C11 C CH1 0 -10.905 0.429 -7.951 -OLS C10 C10 C CH2 0 -10.368 -0.911 -7.447 -OLS S01 S01 S S2 0 -11.036 -2.169 -8.529 -OLS N02 N02 N NH1 0 -12.726 0.485 -9.409 -OLS C12 C12 C CH1 0 -11.290 0.303 -9.449 -OLS C09 C09 C CH1 0 -10.779 -1.087 -9.968 -OLS C08 C08 C CH2 0 -11.398 -1.662 -11.247 -OLS C07 C07 C CH2 0 -10.673 -2.852 -11.889 -OLS C06 C06 C CH2 0 -11.316 -3.365 -13.187 -OLS C05 C05 C CH2 0 -10.588 -4.504 -13.906 -OLS C01 C01 C C 0 -9.298 -4.076 -14.577 -OLS O01 O01 O O 0 -9.295 -3.151 -15.408 -OLS N01 N01 N NH1 0 -8.163 -4.713 -14.231 -OLS C02 C02 C CH2 0 -6.798 -4.342 -14.591 -OLS C37 C37 C CH2 0 -6.408 -4.765 -16.005 -OLS C04 C04 C CH1 0 -5.017 -4.361 -16.468 -OLS O14 O14 O OC -1 -4.879 -4.797 -17.813 -OLS O03 O03 O OC -1 -4.869 -2.948 -16.422 -OLS O05 O05 O O -2 -2.133 -3.842 -17.692 -OLS O07 O07 O O -2 -1.603 -1.020 -17.977 -OLS N07 N07 N NRD6 0 -1.907 -2.449 -15.110 -OLS C44 C44 C CR16 0 -1.794 -3.667 -14.569 -OLS C43 C43 C CR16 0 -1.118 -3.913 -13.407 -OLS C42 C42 C CR16 0 -0.525 -2.869 -12.760 -OLS C41 C41 C CR16 0 -0.623 -1.615 -13.288 -OLS C40 C40 C CR16 0 -1.316 -1.445 -14.455 -OLS N04 N04 N NRD6 0 0.700 -3.011 -17.384 -OLS C22 C22 C CR16 0 1.414 -2.037 -16.812 -OLS C21 C21 C CR16 0 2.311 -2.259 -15.805 -OLS C20 C20 C CR16 0 2.491 -3.535 -15.357 -OLS C19 C19 C CR16 0 1.776 -4.549 -15.923 -OLS C18 C18 C CR16 0 0.897 -4.251 -16.927 -OLS O12 O12 O O -2 -4.306 -1.814 -18.473 -OLS N06 N06 N NRD6 0 -4.204 0.074 -20.537 -OLS C34 C34 C CR16 0 -3.987 -0.304 -21.800 -OLS C35 C35 C CR16 0 -4.967 -0.329 -22.755 -OLS C30 C30 C CR16 0 -6.231 0.048 -22.407 -OLS C29 C29 C CR16 0 -6.482 0.438 -21.125 -OLS C28 C28 C CR16 0 -5.452 0.439 -20.224 -OLS O10 O10 O O -2 0.390 -1.512 -20.027 -OLS O15 O15 O O -2 -3.710 -0.310 -16.167 -OLS O06 O06 O O -2 -2.337 -2.655 -20.342 -OLS O09 O09 O O -2 -2.998 -5.458 -19.944 -OLS O08 O08 O O -2 -0.151 -4.408 -19.907 -OLS N05 N05 N NRD6 0 -5.187 -3.593 -20.536 -OLS C32 C32 C CR16 0 -6.455 -3.314 -20.224 -OLS C33 C33 C CR16 0 -7.470 -3.324 -21.139 -OLS C26 C26 C CR16 0 -7.179 -3.633 -22.435 -OLS C25 C25 C CR16 0 -5.892 -3.922 -22.781 -OLS C24 C24 C CR16 0 -4.929 -3.892 -21.811 -OLS H1 H1 H H 0 -12.248 1.013 -6.500 -OLS H2 H2 H H 0 -10.233 1.141 -7.823 -OLS H3 H3 H H 0 -10.656 -1.069 -6.514 -OLS H4 H4 H H 0 -9.379 -0.919 -7.477 -OLS H5 H5 H H 0 -13.251 0.425 -10.091 -OLS H6 H6 H H 0 -10.878 1.033 -9.970 -OLS H7 H7 H H 0 -9.792 -1.009 -10.118 -OLS H8 H8 H H 0 -11.452 -0.942 -11.911 -OLS H9 H9 H H 0 -12.317 -1.936 -11.042 -OLS H10 H10 H H 0 -10.642 -3.593 -11.244 -OLS H11 H11 H H 0 -9.745 -2.594 -12.082 -OLS H12 H12 H H 0 -11.398 -2.609 -13.810 -OLS H13 H13 H H 0 -12.228 -3.665 -12.978 -OLS H14 H14 H H 0 -11.187 -4.875 -14.589 -OLS H15 H15 H H 0 -10.400 -5.218 -13.260 -OLS H16 H16 H H 0 -8.212 -5.410 -13.703 -OLS H17 H17 H H 0 -6.181 -4.755 -13.952 -OLS H18 H18 H H 0 -6.706 -3.370 -14.508 -OLS H19 H19 H H 0 -7.065 -4.387 -16.633 -OLS H20 H20 H H 0 -6.483 -5.744 -16.067 -OLS H21 H21 H H 0 -4.348 -4.791 -15.908 -OLS H22 H22 H H 0 -2.201 -4.390 -15.014 -OLS H23 H23 H H 0 -1.062 -4.788 -13.060 -OLS H24 H24 H H 0 -0.054 -3.012 -11.957 -OLS H25 H25 H H 0 -0.221 -0.879 -12.857 -OLS H26 H26 H H 0 -1.382 -0.578 -14.817 -OLS H27 H27 H H 0 1.291 -1.155 -17.121 -OLS H28 H28 H H 0 2.795 -1.543 -15.428 -OLS H29 H29 H H 0 3.104 -3.714 -14.664 -OLS H30 H30 H H 0 1.885 -5.438 -15.629 -OLS H31 H31 H H 0 0.403 -4.952 -17.316 -OLS H32 H32 H H 0 -3.115 -0.564 -22.043 -OLS H33 H33 H H 0 -4.771 -0.602 -23.636 -OLS H34 H34 H H 0 -6.923 0.039 -23.047 -OLS H35 H35 H H 0 -7.348 0.703 -20.863 -OLS H36 H36 H H 0 -5.628 0.708 -19.339 -OLS H41 H41 H H 0 -6.657 -3.100 -19.329 -OLS H42 H42 H H 0 -8.353 -3.121 -20.878 -OLS H43 H43 H H 0 -7.861 -3.647 -23.085 -OLS H44 H44 H H 0 -5.669 -4.139 -23.671 -OLS H45 H45 H H 0 -4.041 -4.092 -22.051 +OLS CO2 CO2 CO CO 9.00 -3.821 -3.891 -19.103 +OLS CO4 CO4 CO CO 9.00 -3.224 -2.220 -16.598 +OLS CO1 CO1 CO CO 10.00 -0.790 -2.880 -18.634 +OLS CO3 CO3 CO CO 6.00 -2.978 -0.867 -19.375 +OLS O04 O04 O O 0 -14.495 1.023 -8.100 +OLS C13 C13 C CR5 0 -13.296 0.833 -8.352 +OLS N03 N03 N NH1 0 -12.284 0.878 -7.466 +OLS C11 C11 C CH1 0 -10.994 0.590 -8.053 +OLS C10 C10 C CH2 0 -10.354 -0.683 -7.499 +OLS S01 S01 S S2 0 -11.002 -2.028 -8.481 +OLS N02 N02 N NH1 0 -12.776 0.557 -9.562 +OLS C12 C12 C CH1 0 -11.338 0.385 -9.552 +OLS C09 C09 C CH1 0 -10.803 -1.026 -9.988 +OLS C08 C08 C CH2 0 -11.428 -1.694 -11.217 +OLS C07 C07 C CH2 0 -10.688 -2.911 -11.786 +OLS C06 C06 C CH2 0 -11.235 -3.423 -13.127 +OLS C05 C05 C CH2 0 -10.469 -4.578 -13.779 +OLS C01 C01 C C 0 -9.087 -4.204 -14.280 +OLS O01 O01 O O 0 -8.915 -3.177 -14.960 +OLS N01 N01 N NH1 0 -8.064 -5.030 -13.985 +OLS C02 C02 C CH2 0 -6.657 -4.842 -14.325 +OLS C37 C37 C CH2 0 -6.352 -5.185 -15.786 +OLS C04 C04 C CH1 0 -5.101 -4.583 -16.411 +OLS O14 O14 O OC -1 -5.159 -4.867 -17.804 +OLS O03 O03 O OC -1 -5.056 -3.169 -16.245 +OLS O05 O05 O O -2 -2.368 -3.790 -17.650 +OLS O07 O07 O O -2 -1.871 -1.279 -17.860 +OLS N07 N07 N NRD6 1 -2.053 -2.574 -14.841 +OLS C44 C44 C CR16 0 -1.995 -3.773 -14.252 +OLS C43 C43 C CR16 0 -1.228 -4.031 -13.150 +OLS C42 C42 C CR16 0 -0.483 -3.020 -12.619 +OLS C41 C41 C CR16 0 -0.523 -1.786 -13.199 +OLS C40 C40 C CR16 0 -1.313 -1.602 -14.300 +OLS N04 N04 N NRD6 1 0.611 -3.174 -17.077 +OLS C22 C22 C CR16 0 1.406 -2.195 -16.639 +OLS C21 C21 C CR16 0 2.382 -2.387 -15.701 +OLS C20 C20 C CR16 0 2.555 -3.637 -15.182 +OLS C19 C19 C CR16 0 1.754 -4.655 -15.611 +OLS C18 C18 C CR16 0 0.799 -4.387 -16.551 +OLS O12 O12 O O -2 -4.148 -1.998 -18.356 +OLS N06 N06 N NRD6 1 -4.462 -0.293 -20.672 +OLS C34 C34 C CR16 0 -4.296 -0.456 -21.987 +OLS C35 C35 C CR16 0 -5.254 -0.138 -22.909 +OLS C30 C30 C CR16 0 -6.440 0.372 -22.471 +OLS C29 C29 C CR16 0 -6.637 0.551 -21.133 +OLS C28 C28 C CR16 0 -5.633 0.210 -20.269 +OLS O10 O10 O O -1 0.480 -1.672 -19.754 +OLS O15 O15 O O -1 -3.969 -0.411 -15.892 +OLS O06 O06 O O -2 -2.393 -2.612 -19.920 +OLS O09 O09 O O -1 -3.040 -5.650 -19.892 +OLS O08 O08 O O -1 -0.178 -4.615 -19.605 +OLS N05 N05 N NRD6 1 -5.298 -3.704 -20.615 +OLS C32 C32 C CR16 0 -6.545 -3.313 -20.337 +OLS C33 C33 C CR16 0 -7.534 -3.241 -21.278 +OLS C26 C26 C CR16 0 -7.240 -3.581 -22.566 +OLS C25 C25 C CR16 0 -5.974 -3.983 -22.878 +OLS C24 C24 C CR16 0 -5.036 -4.030 -21.884 +OLS H1 H1 H H 0 -12.412 1.061 -6.633 +OLS H2 H2 H H 0 -10.388 1.361 -7.937 +OLS H3 H3 H H 0 -10.592 -0.803 -6.545 +OLS H4 H4 H H 0 -9.368 -0.638 -7.576 +OLS H5 H5 H H 0 -13.273 0.507 -10.266 +OLS H6 H6 H H 0 -10.917 1.091 -10.098 +OLS H7 H7 H H 0 -9.822 -0.933 -10.162 +OLS H8 H8 H H 0 -11.502 -1.019 -11.927 +OLS H9 H9 H H 0 -12.339 -1.971 -10.985 +OLS H10 H10 H H 0 -10.732 -3.643 -11.133 +OLS H11 H11 H H 0 -9.739 -2.682 -11.902 +OLS H12 H12 H H 0 -11.257 -2.670 -13.759 +OLS H13 H13 H H 0 -12.164 -3.708 -12.988 +OLS H14 H14 H H 0 -10.995 -4.912 -14.536 +OLS H15 H15 H H 0 -10.392 -5.309 -13.129 +OLS H16 H16 H H 0 -8.230 -5.771 -13.548 +OLS H17 H17 H H 0 -6.112 -5.410 -13.743 +OLS H18 H18 H H 0 -6.414 -3.911 -14.145 +OLS H19 H19 H H 0 -7.125 -4.914 -16.331 +OLS H20 H20 H H 0 -6.288 -6.164 -15.861 +OLS H21 H21 H H 0 -4.310 -4.994 -16.024 +OLS H22 H22 H H 0 -2.507 -4.472 -14.616 +OLS H23 H23 H H 0 -1.216 -4.892 -12.765 +OLS H24 H24 H H 0 0.054 -3.172 -11.860 +OLS H25 H25 H H 0 -0.015 -1.073 -12.848 +OLS H26 H26 H H 0 -1.339 -0.749 -14.699 +OLS H27 H27 H H 0 1.288 -1.332 -16.997 +OLS H28 H28 H H 0 2.924 -1.669 -15.419 +OLS H29 H29 H H 0 3.220 -3.795 -14.534 +OLS H30 H30 H H 0 1.857 -5.526 -15.265 +OLS H31 H31 H H 0 0.248 -5.091 -16.847 +OLS H32 H32 H H 0 -3.477 -0.809 -22.291 +OLS H33 H33 H H 0 -5.096 -0.270 -23.829 +OLS H34 H34 H H 0 -7.117 0.599 -23.086 +OLS H35 H35 H H 0 -7.450 0.902 -20.808 +OLS H36 H36 H H 0 -5.770 0.333 -19.345 +OLS H41 H41 H H 0 -6.750 -3.078 -19.448 +OLS H42 H42 H H 0 -8.403 -2.961 -21.040 +OLS H43 H43 H H 0 -7.903 -3.539 -23.233 +OLS H44 H44 H H 0 -5.748 -4.222 -23.761 +OLS H45 H45 H H 0 -4.163 -4.308 -22.101 loop_ _chem_comp_acedrg.comp_id @@ -229,28 +228,28 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OLS O14 CO2 SING n 2.08 0.05 2.08 0.05 -OLS O03 CO4 SING n 2.08 0.05 2.08 0.05 -OLS CO4 O05 SING n 2.08 0.05 2.08 0.05 -OLS CO4 O07 SING n 2.08 0.05 2.08 0.05 -OLS CO4 N07 SING n 2.12 0.06 2.12 0.06 -OLS CO4 O12 SING n 2.13 0.11 2.13 0.11 -OLS CO4 O15 SING n 2.08 0.05 2.08 0.05 -OLS O05 CO1 SING n 2.08 0.05 2.08 0.05 -OLS O05 CO2 SING n 2.13 0.11 2.13 0.11 -OLS O07 CO1 SING n 2.08 0.05 2.08 0.05 -OLS O07 CO3 SING n 1.92 0.01 1.92 0.01 -OLS CO1 N04 SING n 2.12 0.06 2.12 0.06 -OLS CO1 O10 SING n 2.08 0.05 2.08 0.05 -OLS CO1 O06 SING n 2.13 0.11 2.13 0.11 -OLS CO1 O08 SING n 2.08 0.05 2.08 0.05 -OLS O12 CO3 SING n 1.92 0.01 1.92 0.01 -OLS O12 CO2 SING n 2.08 0.05 2.08 0.05 -OLS CO3 N06 SING n 2.05 0.05 2.05 0.05 -OLS CO3 O06 SING n 1.92 0.01 1.92 0.01 -OLS O06 CO2 SING n 2.08 0.05 2.08 0.05 -OLS CO2 O09 SING n 2.08 0.05 2.08 0.05 -OLS CO2 N05 SING n 2.12 0.06 2.12 0.06 +OLS O14 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OLS O03 CO4 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO4 O05 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO4 O07 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO4 N07 SINGLE n 2.12 0.06 2.12 0.06 +OLS CO4 O12 SINGLE n 2.13 0.11 2.13 0.11 +OLS CO4 O15 SINGLE n 2.08 0.05 2.08 0.05 +OLS O05 CO1 SINGLE n 2.08 0.05 2.08 0.05 +OLS O05 CO2 SINGLE n 2.13 0.11 2.13 0.11 +OLS O07 CO1 SINGLE n 2.08 0.05 2.08 0.05 +OLS O07 CO3 SINGLE n 1.92 0.01 1.92 0.01 +OLS CO1 N04 SINGLE n 2.12 0.06 2.12 0.06 +OLS CO1 O10 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO1 O06 SINGLE n 2.13 0.11 2.13 0.11 +OLS CO1 O08 SINGLE n 2.08 0.05 2.08 0.05 +OLS O12 CO3 SINGLE n 1.92 0.01 1.92 0.01 +OLS O12 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO3 N06 SINGLE n 2.05 0.05 2.05 0.05 +OLS CO3 O06 SINGLE n 1.92 0.01 1.92 0.01 +OLS O06 CO2 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO2 O09 SINGLE n 2.08 0.05 2.08 0.05 +OLS CO2 N05 SINGLE n 2.12 0.06 2.12 0.06 OLS O04 C13 DOUBLE n 1.240 0.0100 1.240 0.0100 OLS C13 N03 SINGLE n 1.346 0.0100 1.346 0.0100 OLS C13 N02 SINGLE n 1.346 0.0100 1.346 0.0100 @@ -346,205 +345,225 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OLS CO2 O14 C04 109.47 5.0 -OLS CO4 O03 C04 109.47 5.0 -OLS O04 C13 N03 125.896 1.55 -OLS O04 C13 N02 125.896 1.55 -OLS N03 C13 N02 108.208 1.50 -OLS C13 N03 C11 113.758 1.58 -OLS C13 N03 H1 121.984 3.00 -OLS C11 N03 H1 124.258 3.00 -OLS N03 C11 C10 114.000 3.00 -OLS N03 C11 C12 102.833 1.50 -OLS N03 C11 H2 110.185 1.50 -OLS C10 C11 C12 108.476 3.00 -OLS C10 C11 H2 110.608 1.50 -OLS C12 C11 H2 110.728 1.50 -OLS C11 C10 S01 106.405 3.00 -OLS C11 C10 H3 110.391 1.50 -OLS C11 C10 H4 110.391 1.50 -OLS S01 C10 H3 110.460 1.50 -OLS S01 C10 H4 110.460 1.50 -OLS H3 C10 H4 108.555 1.50 -OLS C10 S01 C09 89.912 3.00 -OLS C13 N02 C12 113.758 1.58 -OLS C13 N02 H5 121.984 3.00 -OLS C12 N02 H5 124.258 3.00 -OLS C11 C12 N02 102.833 1.50 -OLS C11 C12 C09 108.461 1.50 -OLS C11 C12 H6 110.728 1.50 -OLS N02 C12 C09 114.000 3.00 -OLS N02 C12 H6 110.185 1.50 -OLS C09 C12 H6 110.742 1.50 -OLS S01 C09 C12 104.439 3.00 -OLS S01 C09 C08 112.468 3.00 -OLS S01 C09 H7 107.905 1.50 -OLS C12 C09 C08 115.638 3.00 -OLS C12 C09 H7 108.008 1.50 -OLS C08 C09 H7 107.958 1.50 -OLS C09 C08 C07 114.367 3.00 -OLS C09 C08 H8 108.636 1.50 -OLS C09 C08 H9 108.636 1.50 -OLS C07 C08 H8 108.645 1.50 -OLS C07 C08 H9 108.645 1.50 -OLS H8 C08 H9 107.591 1.50 -OLS C08 C07 C06 112.579 3.00 -OLS C08 C07 H10 109.093 1.50 -OLS C08 C07 H11 109.093 1.50 -OLS C06 C07 H10 108.661 1.50 -OLS C06 C07 H11 108.661 1.50 -OLS H10 C07 H11 107.572 1.94 -OLS C07 C06 C05 113.986 3.00 -OLS C07 C06 H12 108.606 1.80 -OLS C07 C06 H13 108.606 1.80 -OLS C05 C06 H12 108.843 1.50 -OLS C05 C06 H13 108.843 1.50 -OLS H12 C06 H13 107.566 1.82 -OLS C06 C05 C01 112.779 1.69 -OLS C06 C05 H14 108.951 1.50 -OLS C06 C05 H15 108.951 1.50 -OLS C01 C05 H14 108.933 1.50 -OLS C01 C05 H15 108.933 1.50 -OLS H14 C05 H15 107.827 1.56 -OLS C05 C01 O01 121.605 1.50 -OLS C05 C01 N01 116.724 2.00 -OLS O01 C01 N01 121.672 1.50 -OLS C01 N01 C02 124.354 3.00 -OLS C01 N01 H16 117.506 3.00 -OLS C02 N01 H16 118.140 3.00 -OLS N01 C02 C37 112.200 2.75 -OLS N01 C02 H17 108.989 1.50 -OLS N01 C02 H18 108.989 1.50 -OLS C37 C02 H17 109.155 1.50 -OLS C37 C02 H18 109.155 1.50 -OLS H17 C02 H18 107.932 1.94 -OLS C02 C37 C04 113.014 3.00 -OLS C02 C37 H19 108.801 1.50 -OLS C02 C37 H20 108.801 1.50 -OLS C04 C37 H19 108.779 1.50 -OLS C04 C37 H20 108.779 1.50 -OLS H19 C37 H20 107.693 2.03 -OLS C37 C04 O14 108.583 3.00 -OLS C37 C04 O03 108.583 3.00 -OLS C37 C04 H21 109.541 1.50 -OLS O14 C04 O03 107.236 3.00 -OLS O14 C04 H21 109.287 3.00 -OLS O03 C04 H21 109.287 3.00 -OLS C44 N07 C40 116.943 2.24 -OLS N07 C44 C43 123.214 2.84 -OLS N07 C44 H22 118.179 1.50 -OLS C43 C44 H22 118.607 1.50 -OLS C44 C43 C42 118.687 1.50 -OLS C44 C43 H23 120.589 1.50 -OLS C42 C43 H23 120.724 1.50 -OLS C43 C42 C41 119.256 3.00 -OLS C43 C42 H24 120.372 1.50 -OLS C41 C42 H24 120.372 1.50 -OLS C42 C41 C40 118.687 1.50 -OLS C42 C41 H25 120.724 1.50 -OLS C40 C41 H25 120.589 1.50 -OLS N07 C40 C41 123.214 2.84 -OLS N07 C40 H26 118.179 1.50 -OLS C41 C40 H26 118.607 1.50 -OLS C22 N04 C18 116.943 2.24 -OLS N04 C22 C21 123.214 2.84 -OLS N04 C22 H27 118.179 1.50 -OLS C21 C22 H27 118.607 1.50 -OLS C22 C21 C20 118.687 1.50 -OLS C22 C21 H28 120.589 1.50 -OLS C20 C21 H28 120.724 1.50 -OLS C21 C20 C19 119.256 3.00 -OLS C21 C20 H29 120.372 1.50 -OLS C19 C20 H29 120.372 1.50 -OLS C20 C19 C18 118.687 1.50 -OLS C20 C19 H30 120.724 1.50 -OLS C18 C19 H30 120.589 1.50 -OLS N04 C18 C19 123.214 2.84 -OLS N04 C18 H31 118.179 1.50 -OLS C19 C18 H31 118.607 1.50 -OLS C34 N06 C28 116.943 2.24 -OLS N06 C34 C35 123.214 2.84 -OLS N06 C34 H32 118.179 1.50 -OLS C35 C34 H32 118.607 1.50 -OLS C34 C35 C30 118.687 1.50 -OLS C34 C35 H33 120.589 1.50 -OLS C30 C35 H33 120.724 1.50 -OLS C35 C30 C29 119.256 3.00 -OLS C35 C30 H34 120.372 1.50 -OLS C29 C30 H34 120.372 1.50 -OLS C30 C29 C28 118.687 1.50 -OLS C30 C29 H35 120.724 1.50 -OLS C28 C29 H35 120.589 1.50 -OLS N06 C28 C29 123.214 2.84 -OLS N06 C28 H36 118.179 1.50 -OLS C29 C28 H36 118.607 1.50 -OLS C32 N05 C24 116.943 2.24 -OLS N05 C32 C33 123.214 2.84 -OLS N05 C32 H41 118.179 1.50 -OLS C33 C32 H41 118.607 1.50 -OLS C32 C33 C26 118.687 1.50 -OLS C32 C33 H42 120.589 1.50 -OLS C26 C33 H42 120.724 1.50 -OLS C33 C26 C25 119.256 3.00 -OLS C33 C26 H43 120.372 1.50 -OLS C25 C26 H43 120.372 1.50 -OLS C26 C25 C24 118.687 1.50 -OLS C26 C25 H44 120.724 1.50 -OLS C24 C25 H44 120.589 1.50 -OLS N05 C24 C25 123.214 2.84 -OLS N05 C24 H45 118.179 1.50 -OLS C25 C24 H45 118.607 1.50 -OLS O05 CO1 O07 90.027 7.605 -OLS O05 CO1 O06 89.039 8.395 -OLS O05 CO1 O08 90.027 7.605 -OLS O05 CO1 N04 91.088 7.647 -OLS O05 CO1 O10 170.619 9.343 -OLS O07 CO1 O06 89.039 8.395 -OLS O07 CO1 O08 170.619 9.343 -OLS O07 CO1 N04 91.088 7.647 -OLS O07 CO1 O10 90.027 7.605 -OLS O06 CO1 O08 89.039 8.395 -OLS O06 CO1 N04 174.978 11.913 -OLS O06 CO1 O10 89.039 8.395 -OLS O08 CO1 N04 91.088 7.647 -OLS O08 CO1 O10 90.027 7.605 -OLS N04 CO1 O10 91.088 7.647 -OLS N05 CO2 O09 91.088 7.647 -OLS N05 CO2 O14 91.088 7.647 -OLS N05 CO2 O05 174.978 11.913 -OLS N05 CO2 O12 91.088 7.647 -OLS N05 CO2 O06 91.088 7.647 -OLS O09 CO2 O14 90.027 7.605 -OLS O09 CO2 O05 89.039 8.395 -OLS O09 CO2 O12 170.619 9.343 -OLS O09 CO2 O06 90.027 7.605 -OLS O14 CO2 O05 89.039 8.395 -OLS O14 CO2 O12 90.027 7.605 -OLS O14 CO2 O06 170.619 9.343 -OLS O05 CO2 O12 89.039 8.395 -OLS O05 CO2 O06 89.039 8.395 -OLS O12 CO2 O06 90.027 7.605 -OLS N06 CO3 O07 110.668 17.6 -OLS N06 CO3 O12 105.29 12.883 -OLS N06 CO3 O06 110.668 17.6 -OLS O07 CO3 O12 103.25 15.308 -OLS O07 CO3 O06 109.032 17.812 -OLS O12 CO3 O06 103.25 15.308 -OLS O03 CO4 O05 90.027 7.605 -OLS O03 CO4 O07 170.619 9.343 -OLS O03 CO4 O12 89.039 8.395 -OLS O03 CO4 O15 90.027 7.605 -OLS O03 CO4 N07 91.088 7.647 -OLS O05 CO4 O07 90.027 7.605 -OLS O05 CO4 O12 89.039 8.395 -OLS O05 CO4 O15 170.619 9.343 -OLS O05 CO4 N07 91.088 7.647 -OLS O07 CO4 O12 89.039 8.395 -OLS O07 CO4 O15 90.027 7.605 -OLS O07 CO4 N07 91.088 7.647 -OLS O12 CO4 O15 89.039 8.395 -OLS O12 CO4 N07 174.978 11.913 -OLS O15 CO4 N07 91.088 7.647 +OLS CO2 O14 C04 109.47 5.0 +OLS CO2 O05 CO4 109.47 5.0 +OLS CO2 O05 CO1 109.47 5.0 +OLS CO2 O12 CO4 109.47 5.0 +OLS CO2 O12 CO3 109.47 5.0 +OLS CO2 O06 CO1 109.47 5.0 +OLS CO2 O06 CO3 109.47 5.0 +OLS CO2 N05 C32 121.5285 5.0 +OLS CO2 N05 C24 121.5285 5.0 +OLS CO4 O03 C04 109.47 5.0 +OLS CO4 O05 CO1 109.47 5.0 +OLS CO4 O07 CO1 109.47 5.0 +OLS CO4 O07 CO3 109.47 5.0 +OLS CO4 N07 C44 121.5285 5.0 +OLS CO4 N07 C40 121.5285 5.0 +OLS CO4 O12 CO3 109.47 5.0 +OLS CO1 O07 CO3 109.47 5.0 +OLS CO1 N04 C22 121.5285 5.0 +OLS CO1 N04 C18 121.5285 5.0 +OLS CO1 O06 CO3 109.47 5.0 +OLS CO3 N06 C34 121.5285 5.0 +OLS CO3 N06 C28 121.5285 5.0 +OLS O04 C13 N03 125.896 1.55 +OLS O04 C13 N02 125.896 1.55 +OLS N03 C13 N02 108.208 1.50 +OLS C13 N03 C11 113.758 1.58 +OLS C13 N03 H1 121.984 3.00 +OLS C11 N03 H1 124.258 3.00 +OLS N03 C11 C10 114.000 3.00 +OLS N03 C11 C12 102.833 1.50 +OLS N03 C11 H2 110.185 1.50 +OLS C10 C11 C12 108.476 3.00 +OLS C10 C11 H2 110.608 1.50 +OLS C12 C11 H2 110.728 1.50 +OLS C11 C10 S01 106.405 3.00 +OLS C11 C10 H3 110.391 1.50 +OLS C11 C10 H4 110.391 1.50 +OLS S01 C10 H3 110.460 1.50 +OLS S01 C10 H4 110.460 1.50 +OLS H3 C10 H4 108.555 1.50 +OLS C10 S01 C09 89.912 3.00 +OLS C13 N02 C12 113.758 1.58 +OLS C13 N02 H5 121.984 3.00 +OLS C12 N02 H5 124.258 3.00 +OLS C11 C12 N02 102.833 1.50 +OLS C11 C12 C09 108.461 1.50 +OLS C11 C12 H6 110.728 1.50 +OLS N02 C12 C09 114.000 3.00 +OLS N02 C12 H6 110.185 1.50 +OLS C09 C12 H6 110.742 1.50 +OLS S01 C09 C12 104.439 3.00 +OLS S01 C09 C08 112.468 3.00 +OLS S01 C09 H7 107.905 1.50 +OLS C12 C09 C08 115.638 3.00 +OLS C12 C09 H7 108.008 1.50 +OLS C08 C09 H7 107.958 1.50 +OLS C09 C08 C07 114.367 3.00 +OLS C09 C08 H8 108.636 1.50 +OLS C09 C08 H9 108.636 1.50 +OLS C07 C08 H8 108.645 1.50 +OLS C07 C08 H9 108.645 1.50 +OLS H8 C08 H9 107.591 1.50 +OLS C08 C07 C06 112.579 3.00 +OLS C08 C07 H10 109.093 1.50 +OLS C08 C07 H11 109.093 1.50 +OLS C06 C07 H10 108.661 1.50 +OLS C06 C07 H11 108.661 1.50 +OLS H10 C07 H11 107.572 1.94 +OLS C07 C06 C05 113.986 3.00 +OLS C07 C06 H12 108.606 1.80 +OLS C07 C06 H13 108.606 1.80 +OLS C05 C06 H12 108.843 1.50 +OLS C05 C06 H13 108.843 1.50 +OLS H12 C06 H13 107.566 1.82 +OLS C06 C05 C01 112.779 1.69 +OLS C06 C05 H14 108.951 1.50 +OLS C06 C05 H15 108.951 1.50 +OLS C01 C05 H14 108.933 1.50 +OLS C01 C05 H15 108.933 1.50 +OLS H14 C05 H15 107.827 1.56 +OLS C05 C01 O01 121.605 1.50 +OLS C05 C01 N01 116.724 2.00 +OLS O01 C01 N01 121.672 1.50 +OLS C01 N01 C02 124.354 3.00 +OLS C01 N01 H16 117.506 3.00 +OLS C02 N01 H16 118.140 3.00 +OLS N01 C02 C37 112.200 2.75 +OLS N01 C02 H17 108.989 1.50 +OLS N01 C02 H18 108.989 1.50 +OLS C37 C02 H17 109.155 1.50 +OLS C37 C02 H18 109.155 1.50 +OLS H17 C02 H18 107.932 1.94 +OLS C02 C37 C04 113.014 3.00 +OLS C02 C37 H19 108.801 1.50 +OLS C02 C37 H20 108.801 1.50 +OLS C04 C37 H19 108.779 1.50 +OLS C04 C37 H20 108.779 1.50 +OLS H19 C37 H20 107.693 2.03 +OLS C37 C04 O14 108.583 3.00 +OLS C37 C04 O03 108.583 3.00 +OLS C37 C04 H21 109.541 1.50 +OLS O14 C04 O03 107.236 3.00 +OLS O14 C04 H21 109.287 3.00 +OLS O03 C04 H21 109.287 3.00 +OLS C44 N07 C40 116.943 2.24 +OLS N07 C44 C43 123.214 2.84 +OLS N07 C44 H22 118.179 1.50 +OLS C43 C44 H22 118.607 1.50 +OLS C44 C43 C42 118.687 1.50 +OLS C44 C43 H23 120.589 1.50 +OLS C42 C43 H23 120.724 1.50 +OLS C43 C42 C41 119.256 3.00 +OLS C43 C42 H24 120.372 1.50 +OLS C41 C42 H24 120.372 1.50 +OLS C42 C41 C40 118.687 1.50 +OLS C42 C41 H25 120.724 1.50 +OLS C40 C41 H25 120.589 1.50 +OLS N07 C40 C41 123.214 2.84 +OLS N07 C40 H26 118.179 1.50 +OLS C41 C40 H26 118.607 1.50 +OLS C22 N04 C18 116.943 2.24 +OLS N04 C22 C21 123.214 2.84 +OLS N04 C22 H27 118.179 1.50 +OLS C21 C22 H27 118.607 1.50 +OLS C22 C21 C20 118.687 1.50 +OLS C22 C21 H28 120.589 1.50 +OLS C20 C21 H28 120.724 1.50 +OLS C21 C20 C19 119.256 3.00 +OLS C21 C20 H29 120.372 1.50 +OLS C19 C20 H29 120.372 1.50 +OLS C20 C19 C18 118.687 1.50 +OLS C20 C19 H30 120.724 1.50 +OLS C18 C19 H30 120.589 1.50 +OLS N04 C18 C19 123.214 2.84 +OLS N04 C18 H31 118.179 1.50 +OLS C19 C18 H31 118.607 1.50 +OLS C34 N06 C28 116.943 2.24 +OLS N06 C34 C35 123.214 2.84 +OLS N06 C34 H32 118.179 1.50 +OLS C35 C34 H32 118.607 1.50 +OLS C34 C35 C30 118.687 1.50 +OLS C34 C35 H33 120.589 1.50 +OLS C30 C35 H33 120.724 1.50 +OLS C35 C30 C29 119.256 3.00 +OLS C35 C30 H34 120.372 1.50 +OLS C29 C30 H34 120.372 1.50 +OLS C30 C29 C28 118.687 1.50 +OLS C30 C29 H35 120.724 1.50 +OLS C28 C29 H35 120.589 1.50 +OLS N06 C28 C29 123.214 2.84 +OLS N06 C28 H36 118.179 1.50 +OLS C29 C28 H36 118.607 1.50 +OLS C32 N05 C24 116.943 2.24 +OLS N05 C32 C33 123.214 2.84 +OLS N05 C32 H41 118.179 1.50 +OLS C33 C32 H41 118.607 1.50 +OLS C32 C33 C26 118.687 1.50 +OLS C32 C33 H42 120.589 1.50 +OLS C26 C33 H42 120.724 1.50 +OLS C33 C26 C25 119.256 3.00 +OLS C33 C26 H43 120.372 1.50 +OLS C25 C26 H43 120.372 1.50 +OLS C26 C25 C24 118.687 1.50 +OLS C26 C25 H44 120.724 1.50 +OLS C24 C25 H44 120.589 1.50 +OLS N05 C24 C25 123.214 2.84 +OLS N05 C24 H45 118.179 1.50 +OLS C25 C24 H45 118.607 1.50 +OLS O05 CO1 O07 90.03 7.61 +OLS O05 CO1 O06 89.04 8.39 +OLS O05 CO1 O08 90.03 7.61 +OLS O05 CO1 N04 91.09 7.65 +OLS O05 CO1 O10 170.62 9.34 +OLS O07 CO1 O06 89.04 8.39 +OLS O07 CO1 O08 170.62 9.34 +OLS O07 CO1 N04 91.09 7.65 +OLS O07 CO1 O10 90.03 7.61 +OLS O06 CO1 O08 89.04 8.39 +OLS O06 CO1 N04 174.98 11.91 +OLS O06 CO1 O10 89.04 8.39 +OLS O08 CO1 N04 91.09 7.65 +OLS O08 CO1 O10 90.03 7.61 +OLS N04 CO1 O10 91.09 7.65 +OLS N05 CO2 O09 91.09 7.65 +OLS N05 CO2 O14 91.09 7.65 +OLS N05 CO2 O05 174.98 11.91 +OLS N05 CO2 O12 91.09 7.65 +OLS N05 CO2 O06 91.09 7.65 +OLS O09 CO2 O14 90.03 7.61 +OLS O09 CO2 O05 89.04 8.39 +OLS O09 CO2 O12 170.62 9.34 +OLS O09 CO2 O06 90.03 7.61 +OLS O14 CO2 O05 89.04 8.39 +OLS O14 CO2 O12 90.03 7.61 +OLS O14 CO2 O06 170.62 9.34 +OLS O05 CO2 O12 89.04 8.39 +OLS O05 CO2 O06 89.04 8.39 +OLS O12 CO2 O06 90.03 7.61 +OLS N06 CO3 O07 110.67 17.6 +OLS N06 CO3 O12 105.29 12.88 +OLS N06 CO3 O06 110.67 17.6 +OLS O07 CO3 O12 103.25 15.31 +OLS O07 CO3 O06 109.03 17.81 +OLS O12 CO3 O06 103.25 15.31 +OLS O03 CO4 O05 90.03 7.61 +OLS O03 CO4 O07 170.62 9.34 +OLS O03 CO4 O12 89.04 8.39 +OLS O03 CO4 O15 90.03 7.61 +OLS O03 CO4 N07 91.09 7.65 +OLS O05 CO4 O07 90.03 7.61 +OLS O05 CO4 O12 89.04 8.39 +OLS O05 CO4 O15 170.62 9.34 +OLS O05 CO4 N07 91.09 7.65 +OLS O07 CO4 O12 89.04 8.39 +OLS O07 CO4 O15 90.03 7.61 +OLS O07 CO4 N07 91.09 7.65 +OLS O12 CO4 O15 89.04 8.39 +OLS O12 CO4 N07 174.98 11.91 +OLS O15 CO4 N07 91.09 7.65 loop_ _chem_comp_tor.comp_id @@ -556,67 +575,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OLS sp3_sp3_52 C05 C06 C07 C08 180.000 10.0 3 -OLS sp3_sp3_61 C01 C05 C06 C07 180.000 10.0 3 -OLS sp2_sp3_14 O01 C01 C05 C06 120.000 20.0 6 -OLS sp2_sp2_81 C05 C01 N01 C02 180.000 5.0 2 -OLS sp2_sp2_84 O01 C01 N01 H16 180.000 5.0 2 -OLS sp2_sp3_20 C01 N01 C02 C37 120.000 20.0 6 -OLS sp3_sp3_70 N01 C02 C37 C04 180.000 10.0 3 -OLS sp3_sp3_82 O14 C04 C37 C02 60.000 10.0 3 -OLS sp2_sp2_1 N02 C13 N03 C11 0.000 5.0 1 -OLS sp2_sp2_4 O04 C13 N03 H1 0.000 5.0 1 -OLS sp2_sp2_77 N03 C13 N02 C12 0.000 5.0 1 -OLS sp2_sp2_80 O04 C13 N02 H5 0.000 5.0 1 -OLS const_59 C43 C44 N07 C40 0.000 0.0 1 -OLS const_85 C41 C40 N07 C44 0.000 0.0 1 -OLS const_61 C42 C43 C44 N07 0.000 0.0 1 -OLS const_64 H23 C43 C44 H22 0.000 0.0 1 -OLS const_65 C41 C42 C43 C44 0.000 0.0 1 -OLS const_68 H24 C42 C43 H23 0.000 0.0 1 -OLS const_69 C40 C41 C42 C43 0.000 0.0 1 -OLS const_72 H25 C41 C42 H24 0.000 0.0 1 -OLS const_73 N07 C40 C41 C42 0.000 0.0 1 -OLS const_76 H26 C40 C41 H25 0.000 0.0 1 -OLS const_sp2_sp2_5 C21 C22 N04 C18 0.000 0.0 1 -OLS const_87 C19 C18 N04 C22 0.000 0.0 1 -OLS sp2_sp3_2 C13 N03 C11 C10 120.000 20.0 6 -OLS const_sp2_sp2_7 C20 C21 C22 N04 0.000 0.0 1 -OLS const_10 H28 C21 C22 H27 0.000 0.0 1 -OLS const_11 C19 C20 C21 C22 0.000 0.0 1 -OLS const_14 H29 C20 C21 H28 0.000 0.0 1 -OLS const_15 C18 C19 C20 C21 0.000 0.0 1 -OLS const_18 H30 C19 C20 H29 0.000 0.0 1 -OLS const_19 N04 C18 C19 C20 0.000 0.0 1 -OLS const_22 H31 C18 C19 H30 0.000 0.0 1 -OLS const_41 C35 C34 N06 C28 0.000 0.0 1 -OLS const_89 C29 C28 N06 C34 0.000 0.0 1 -OLS const_43 N06 C34 C35 C30 0.000 0.0 1 -OLS const_46 H32 C34 C35 H33 0.000 0.0 1 -OLS const_47 C29 C30 C35 C34 0.000 0.0 1 -OLS const_50 H34 C30 C35 H33 0.000 0.0 1 -OLS const_51 C28 C29 C30 C35 0.000 0.0 1 -OLS const_54 H35 C29 C30 H34 0.000 0.0 1 -OLS sp3_sp3_2 S01 C10 C11 N03 180.000 10.0 3 -OLS sp3_sp3_25 N03 C11 C12 N02 60.000 10.0 3 -OLS const_55 N06 C28 C29 C30 0.000 0.0 1 -OLS const_58 H36 C28 C29 H35 0.000 0.0 1 -OLS const_23 C33 C32 N05 C24 0.000 0.0 1 -OLS const_91 C25 C24 N05 C32 0.000 0.0 1 -OLS const_25 N05 C32 C33 C26 0.000 0.0 1 -OLS const_28 H41 C32 C33 H42 0.000 0.0 1 -OLS const_29 C25 C26 C33 C32 0.000 0.0 1 -OLS const_32 H43 C26 C33 H42 0.000 0.0 1 -OLS sp3_sp3_10 C11 C10 S01 C09 -60.000 10.0 3 -OLS const_33 C24 C25 C26 C33 0.000 0.0 1 -OLS const_36 H44 C25 C26 H43 0.000 0.0 1 -OLS const_37 N05 C24 C25 C26 0.000 0.0 1 -OLS const_40 H45 C24 C25 H44 0.000 0.0 1 -OLS sp3_sp3_14 C08 C09 S01 C10 -60.000 10.0 3 -OLS sp2_sp3_7 C13 N02 C12 C11 0.000 20.0 6 -OLS sp3_sp3_19 C08 C09 C12 C11 180.000 10.0 3 -OLS sp3_sp3_34 C07 C08 C09 S01 180.000 10.0 3 -OLS sp3_sp3_43 C06 C07 C08 C09 180.000 10.0 3 +OLS sp3_sp3_1 C05 C06 C07 C08 180.000 10.0 3 +OLS sp3_sp3_2 C01 C05 C06 C07 180.000 10.0 3 +OLS sp2_sp3_1 O01 C01 C05 C06 120.000 20.0 6 +OLS sp2_sp2_1 C05 C01 N01 C02 180.000 5.0 2 +OLS sp2_sp3_2 C01 N01 C02 C37 120.000 20.0 6 +OLS sp3_sp3_3 N01 C02 C37 C04 180.000 10.0 3 +OLS sp3_sp3_4 O14 C04 C37 C02 60.000 10.0 3 +OLS sp2_sp2_2 O04 C13 N03 C11 180.000 5.0 1 +OLS sp2_sp2_3 O04 C13 N02 C12 180.000 5.0 1 +OLS const_0 C43 C44 N07 C40 0.000 0.0 1 +OLS const_1 C41 C40 N07 C44 0.000 0.0 1 +OLS const_2 C42 C43 C44 N07 0.000 0.0 1 +OLS const_3 C41 C42 C43 C44 0.000 0.0 1 +OLS const_4 C40 C41 C42 C43 0.000 0.0 1 +OLS const_5 N07 C40 C41 C42 0.000 0.0 1 +OLS const_6 C21 C22 N04 C18 0.000 0.0 1 +OLS const_7 C19 C18 N04 C22 0.000 0.0 1 +OLS sp2_sp3_3 C13 N03 C11 C10 120.000 20.0 6 +OLS const_8 C20 C21 C22 N04 0.000 0.0 1 +OLS const_9 C19 C20 C21 C22 0.000 0.0 1 +OLS const_10 C18 C19 C20 C21 0.000 0.0 1 +OLS const_11 N04 C18 C19 C20 0.000 0.0 1 +OLS const_12 C35 C34 N06 C28 0.000 0.0 1 +OLS const_13 C29 C28 N06 C34 0.000 0.0 1 +OLS const_14 N06 C34 C35 C30 0.000 0.0 1 +OLS const_15 C29 C30 C35 C34 0.000 0.0 1 +OLS const_16 C28 C29 C30 C35 0.000 0.0 1 +OLS sp3_sp3_5 S01 C10 C11 N03 180.000 10.0 3 +OLS sp3_sp3_6 N03 C11 C12 N02 60.000 10.0 3 +OLS const_17 N06 C28 C29 C30 0.000 0.0 1 +OLS const_18 C33 C32 N05 C24 0.000 0.0 1 +OLS const_19 C25 C24 N05 C32 0.000 0.0 1 +OLS const_20 N05 C32 C33 C26 0.000 0.0 1 +OLS const_21 C25 C26 C33 C32 0.000 0.0 1 +OLS sp3_sp3_7 C11 C10 S01 C09 -60.000 10.0 3 +OLS const_22 C24 C25 C26 C33 0.000 0.0 1 +OLS const_23 N05 C24 C25 C26 0.000 0.0 1 +OLS sp3_sp3_8 C08 C09 S01 C10 -60.000 10.0 3 +OLS sp2_sp3_4 C13 N02 C12 C11 0.000 20.0 6 +OLS sp3_sp3_9 C08 C09 C12 C11 180.000 10.0 3 +OLS sp3_sp3_10 C07 C08 C09 S01 180.000 10.0 3 +OLS sp3_sp3_11 C06 C07 C08 C09 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -636,70 +636,86 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OLS plan-1 C40 0.020 -OLS plan-1 C41 0.020 -OLS plan-1 C42 0.020 -OLS plan-1 C43 0.020 -OLS plan-1 C44 0.020 -OLS plan-1 H22 0.020 -OLS plan-1 H23 0.020 -OLS plan-1 H24 0.020 -OLS plan-1 H25 0.020 -OLS plan-1 H26 0.020 -OLS plan-1 N07 0.020 -OLS plan-2 C18 0.020 -OLS plan-2 C19 0.020 -OLS plan-2 C20 0.020 -OLS plan-2 C21 0.020 -OLS plan-2 C22 0.020 -OLS plan-2 H27 0.020 -OLS plan-2 H28 0.020 -OLS plan-2 H29 0.020 -OLS plan-2 H30 0.020 -OLS plan-2 H31 0.020 -OLS plan-2 N04 0.020 -OLS plan-3 C28 0.020 -OLS plan-3 C29 0.020 -OLS plan-3 C30 0.020 -OLS plan-3 C34 0.020 -OLS plan-3 C35 0.020 -OLS plan-3 H32 0.020 -OLS plan-3 H33 0.020 -OLS plan-3 H34 0.020 -OLS plan-3 H35 0.020 -OLS plan-3 H36 0.020 -OLS plan-3 N06 0.020 -OLS plan-4 C24 0.020 -OLS plan-4 C25 0.020 -OLS plan-4 C26 0.020 -OLS plan-4 C32 0.020 -OLS plan-4 C33 0.020 -OLS plan-4 H41 0.020 -OLS plan-4 H42 0.020 -OLS plan-4 H43 0.020 -OLS plan-4 H44 0.020 -OLS plan-4 H45 0.020 -OLS plan-4 N05 0.020 -OLS plan-5 C13 0.020 -OLS plan-5 N02 0.020 -OLS plan-5 N03 0.020 -OLS plan-5 O04 0.020 -OLS plan-6 C11 0.020 -OLS plan-6 C13 0.020 -OLS plan-6 H1 0.020 -OLS plan-6 N03 0.020 -OLS plan-7 C12 0.020 -OLS plan-7 C13 0.020 -OLS plan-7 H5 0.020 -OLS plan-7 N02 0.020 -OLS plan-8 C01 0.020 -OLS plan-8 C05 0.020 -OLS plan-8 N01 0.020 -OLS plan-8 O01 0.020 -OLS plan-9 C01 0.020 -OLS plan-9 C02 0.020 -OLS plan-9 H16 0.020 -OLS plan-9 N01 0.020 +OLS plan-10 CO2 0.060 +OLS plan-10 N05 0.060 +OLS plan-10 C32 0.060 +OLS plan-10 C24 0.060 +OLS plan-11 CO4 0.060 +OLS plan-11 N07 0.060 +OLS plan-11 C44 0.060 +OLS plan-11 C40 0.060 +OLS plan-12 CO1 0.060 +OLS plan-12 N04 0.060 +OLS plan-12 C22 0.060 +OLS plan-12 C18 0.060 +OLS plan-13 CO3 0.060 +OLS plan-13 N06 0.060 +OLS plan-13 C34 0.060 +OLS plan-13 C28 0.060 +OLS plan-1 C40 0.020 +OLS plan-1 C41 0.020 +OLS plan-1 C42 0.020 +OLS plan-1 C43 0.020 +OLS plan-1 C44 0.020 +OLS plan-1 H22 0.020 +OLS plan-1 H23 0.020 +OLS plan-1 H24 0.020 +OLS plan-1 H25 0.020 +OLS plan-1 H26 0.020 +OLS plan-1 N07 0.020 +OLS plan-2 C18 0.020 +OLS plan-2 C19 0.020 +OLS plan-2 C20 0.020 +OLS plan-2 C21 0.020 +OLS plan-2 C22 0.020 +OLS plan-2 H27 0.020 +OLS plan-2 H28 0.020 +OLS plan-2 H29 0.020 +OLS plan-2 H30 0.020 +OLS plan-2 H31 0.020 +OLS plan-2 N04 0.020 +OLS plan-3 C28 0.020 +OLS plan-3 C29 0.020 +OLS plan-3 C30 0.020 +OLS plan-3 C34 0.020 +OLS plan-3 C35 0.020 +OLS plan-3 H32 0.020 +OLS plan-3 H33 0.020 +OLS plan-3 H34 0.020 +OLS plan-3 H35 0.020 +OLS plan-3 H36 0.020 +OLS plan-3 N06 0.020 +OLS plan-4 C24 0.020 +OLS plan-4 C25 0.020 +OLS plan-4 C26 0.020 +OLS plan-4 C32 0.020 +OLS plan-4 C33 0.020 +OLS plan-4 H41 0.020 +OLS plan-4 H42 0.020 +OLS plan-4 H43 0.020 +OLS plan-4 H44 0.020 +OLS plan-4 H45 0.020 +OLS plan-4 N05 0.020 +OLS plan-5 C13 0.020 +OLS plan-5 N02 0.020 +OLS plan-5 N03 0.020 +OLS plan-5 O04 0.020 +OLS plan-6 C11 0.020 +OLS plan-6 C13 0.020 +OLS plan-6 H1 0.020 +OLS plan-6 N03 0.020 +OLS plan-7 C12 0.020 +OLS plan-7 C13 0.020 +OLS plan-7 H5 0.020 +OLS plan-7 N02 0.020 +OLS plan-8 C01 0.020 +OLS plan-8 C05 0.020 +OLS plan-8 N01 0.020 +OLS plan-8 O01 0.020 +OLS plan-9 C01 0.020 +OLS plan-9 C02 0.020 +OLS plan-9 H16 0.020 +OLS plan-9 N01 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -746,14 +762,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OLS acedrg 290 "dictionary generator" -OLS acedrg_database 12 "data source" -OLS rdkit 2019.09.1 "Chemoinformatics tool" -OLS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OLS servalcat 0.4.62 'optimization tool' +OLS acedrg 311 'dictionary generator' +OLS 'acedrg_database' 12 'data source' +OLS rdkit 2019.09.1 'Chemoinformatics tool' +OLS servalcat 0.4.93 'optimization tool' +OLS metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OMO.cif b/o/OMO.cif index b1940fd3d6..e3f1ace724 100644 --- a/o/OMO.cif +++ b/o/OMO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OMO OMO "MO(VI)(=O)(OH)2 CLUSTER" NON-POLYMER 5 3 . data_comp_OMO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,12 +20,12 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OMO MO MO MO MO 4.00 96.415 143.542 146.187 -OMO OM1 OM1 O O -2 97.089 145.053 146.318 -OMO OR1 OR1 O O -1 96.929 143.449 144.612 -OMO OM2 OM2 O O -1 97.842 142.862 146.693 -OMO HO1 HO1 H H 0 96.242 143.418 144.085 -OMO HO2 HO2 H H 0 97.673 142.180 147.200 +OMO MO MO MO MO 4.00 96.216 143.579 146.044 +OMO OM1 OM1 O O -1 97.149 144.945 146.169 +OMO OR1 OR1 O O -1 97.114 143.083 144.740 +OMO OM2 OM2 O O -1 97.253 142.777 147.063 +OMO HO1 HO1 H H 0 96.584 142.841 144.099 +OMO HO2 HO2 H H 0 96.796 142.322 147.641 loop_ _chem_comp_tree.comp_id @@ -61,9 +60,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OMO OM1 MO DOUB n 1.66 0.02 1.66 0.02 -OMO MO OR1 SING n 1.66 0.02 1.66 0.02 -OMO MO OM2 SING n 1.66 0.02 1.66 0.02 +OMO OM1 MO SINGLE n 1.66 0.02 1.66 0.02 +OMO MO OR1 SINGLE n 1.66 0.02 1.66 0.02 +OMO MO OM2 SINGLE n 1.66 0.02 1.66 0.02 OMO OR1 HO1 SINGLE n 0.972 0.0180 0.866 0.0200 OMO OM2 HO2 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -85,14 +84,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OMO acedrg 289 "dictionary generator" -OMO acedrg_database 12 "data source" -OMO rdkit 2019.09.1 "Chemoinformatics tool" -OMO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OMO servalcat 0.4.62 'optimization tool' +OMO acedrg 311 'dictionary generator' +OMO 'acedrg_database' 12 'data source' +OMO rdkit 2019.09.1 'Chemoinformatics tool' +OMO servalcat 0.4.93 'optimization tool' +OMO metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/ONP.cif b/o/ONP.cif index 53763b6f7b..46c937b990 100644 --- a/o/ONP.cif +++ b/o/ONP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ONP ONP "O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_ONP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ONP BE BE BE BE 4.00 32.831 57.756 22.552 -ONP F1 F1 F F -1 31.795 56.674 22.949 -ONP F2 F2 F F -1 32.185 59.156 22.715 -ONP F3 F3 F F -1 34.068 57.661 23.484 -ONP PB PB P P 0 34.048 56.265 20.798 -ONP OB1 OB1 O O 0 33.835 55.272 21.924 -ONP OB2 OB2 O OP -1 33.827 55.652 19.429 -ONP OB3 OB3 O OP -1 33.272 57.554 20.993 -ONP OA3 OA3 O O2 0 35.614 56.676 20.857 -ONP PA PA P P 0 36.431 57.918 20.262 -ONP OA1 OA1 O OP -1 35.839 58.284 18.951 -ONP OA2 OA2 O O 0 36.533 58.979 21.297 -ONP OE2 OE2 O O2 0 37.864 57.269 19.988 -ONP NA3 NA3 N NH1 0 41.107 56.141 21.263 -ONP CA2 CA2 C CH2 0 40.143 57.088 20.714 -ONP CA1 CA1 C CH2 0 38.701 56.771 21.035 -ONP C1 C1 C CR6 0 42.318 55.789 20.760 -ONP C6 C6 C CR16 0 43.449 55.855 21.617 -ONP C5 C5 C CR16 0 44.720 55.556 21.171 -ONP C4 C4 C CR16 0 44.939 55.209 19.857 -ONP C3 C3 C CR16 0 43.888 55.156 18.971 -ONP C2 C2 C CR6 0 42.599 55.473 19.386 -ONP N2 N2 N NH0 1 41.568 55.352 18.364 -ONP O2A O2A O O 0 40.853 54.361 18.377 -ONP O2B O2B O OC -1 41.462 56.239 17.530 -ONP HNA1 HNA1 H H 0 40.986 55.922 22.105 -ONP HA21 HA21 H H 0 40.245 57.129 19.737 -ONP HA22 HA22 H H 0 40.348 57.983 21.067 -ONP HA11 HA11 H H 0 38.585 55.797 21.114 -ONP HA12 HA12 H H 0 38.454 57.192 21.890 -ONP H6 H6 H H 0 43.321 56.091 22.523 -ONP H5 H5 H H 0 45.444 55.591 21.774 -ONP H4 H4 H H 0 45.811 55.006 19.561 -ONP H3 H3 H H 0 44.042 54.917 18.069 +ONP BE BE BE BE 4.00 32.402 58.076 22.791 +ONP F1 F1 F F -1 31.262 57.044 22.589 +ONP F2 F2 F F -1 32.210 59.260 21.809 +ONP F3 F3 F F -1 32.344 58.612 24.244 +ONP PB PB P P 0 33.922 56.707 21.180 +ONP OB1 OB1 O O 0 33.339 55.308 21.190 +ONP OB2 OB2 O OP -1 33.351 57.570 20.072 +ONP OB3 OB3 O OP -1 33.855 57.377 22.540 +ONP OA3 OA3 O O2 0 35.497 56.534 20.844 +ONP PA PA P P 0 36.535 57.441 20.028 +ONP OA1 OA1 O OP -1 36.143 57.430 18.596 +ONP OA2 OA2 O O 0 36.667 58.757 20.704 +ONP OE2 OE2 O O2 0 37.891 56.610 20.175 +ONP NA3 NA3 N NH1 0 40.815 56.208 20.436 +ONP CA2 CA2 C CH2 0 39.952 56.933 21.367 +ONP CA1 CA1 C CH2 0 38.535 56.412 21.435 +ONP C1 C1 C CR6 0 42.176 56.159 20.351 +ONP C6 C6 C CR16 0 43.010 56.938 21.213 +ONP C5 C5 C CR16 0 44.385 56.890 21.133 +ONP C4 C4 C CR16 0 45.008 56.080 20.214 +ONP C3 C3 C CR16 0 44.265 55.303 19.356 +ONP C2 C2 C CR6 0 42.867 55.323 19.404 +ONP N2 N2 N NH0 1 42.145 54.454 18.443 +ONP O2A O2A O O 0 42.776 53.759 17.656 +ONP O2B O2B O OC -1 40.922 54.454 18.461 +ONP HNA1 HNA1 H H 0 40.405 55.739 19.818 +ONP HA21 HA21 H H 0 39.925 57.881 21.103 +ONP HA22 HA22 H H 0 40.340 56.887 22.270 +ONP HA11 HA11 H H 0 38.546 55.452 21.651 +ONP HA12 HA12 H H 0 38.042 56.888 22.143 +ONP H6 H6 H H 0 42.613 57.504 21.854 +ONP H5 H5 H H 0 44.902 57.420 21.718 +ONP H4 H4 H H 0 45.949 56.056 20.169 +ONP H3 H3 H H 0 44.708 54.753 18.731 loop_ _chem_comp_tree.comp_id @@ -146,10 +145,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ONP BE F1 SING n 1.55 0.03 1.55 0.03 -ONP BE F2 SING n 1.55 0.03 1.55 0.03 -ONP BE F3 SING n 1.55 0.03 1.55 0.03 -ONP BE OB3 SING n 1.63 0.03 1.63 0.03 +ONP BE F1 SINGLE n 1.55 0.03 1.55 0.03 +ONP BE F2 SINGLE n 1.55 0.03 1.55 0.03 +ONP BE F3 SINGLE n 1.55 0.03 1.55 0.03 +ONP BE OB3 SINGLE n 1.63 0.03 1.63 0.03 ONP PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 ONP PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 ONP PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 @@ -239,12 +238,12 @@ ONP C3 C2 N2 116.746 1.50 ONP C2 N2 O2A 118.450 1.50 ONP C2 N2 O2B 118.450 1.50 ONP O2A N2 O2B 123.101 1.50 -ONP F1 BE F2 109.471 5.0 -ONP F1 BE F3 109.471 5.0 -ONP F1 BE OB3 109.471 5.0 -ONP F2 BE F3 109.471 5.0 -ONP F2 BE OB3 109.471 5.0 -ONP F3 BE OB3 109.471 5.0 +ONP F1 BE F2 109.47 5.0 +ONP F1 BE F3 109.47 5.0 +ONP F1 BE OB3 109.47 5.0 +ONP F2 BE F3 109.47 5.0 +ONP F2 BE OB3 109.47 5.0 +ONP F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -256,28 +255,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ONP sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 -ONP sp2_sp3_2 C1 NA3 CA2 CA1 120.000 20.0 6 -ONP sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 -ONP sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 -ONP sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 -ONP const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 -ONP const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 -ONP const_25 C6 C1 C2 C3 0.000 0.0 1 -ONP const_28 NA3 C1 C2 N2 0.000 0.0 1 -ONP const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 -ONP const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 -ONP const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -ONP const_12 H4 C4 C5 H5 0.000 0.0 1 -ONP const_13 C2 C3 C4 C5 0.000 0.0 1 -ONP const_16 H3 C3 C4 H4 0.000 0.0 1 -ONP const_17 C1 C2 C3 C4 0.000 0.0 1 -ONP const_20 N2 C2 C3 H3 0.000 0.0 1 -ONP sp2_sp2_29 C1 C2 N2 O2A 180.000 5.0 2 -ONP sp2_sp2_32 C3 C2 N2 O2B 180.000 5.0 2 -ONP sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 -ONP sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 -ONP sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 +ONP sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +ONP sp2_sp3_1 C1 NA3 CA2 CA1 120.000 20.0 6 +ONP sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +ONP sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +ONP const_0 NA3 C1 C6 C5 180.000 0.0 1 +ONP const_1 NA3 C1 C2 N2 0.000 0.0 1 +ONP const_2 C4 C5 C6 C1 0.000 0.0 1 +ONP const_3 C3 C4 C5 C6 0.000 0.0 1 +ONP const_4 C2 C3 C4 C5 0.000 0.0 1 +ONP const_5 N2 C2 C3 C4 180.000 0.0 1 +ONP sp2_sp2_2 C1 C2 N2 O2A 180.000 5.0 2 +ONP sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +ONP sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +ONP sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -287,8 +278,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -ONP chir_1 PA OA3 OE2 OA1 both -ONP chir_2 PB OA3 OB2 OB3 both +ONP chir_1 PB OA3 OB2 OB3 both +ONP chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id @@ -333,14 +324,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ONP acedrg 290 "dictionary generator" -ONP acedrg_database 12 "data source" -ONP rdkit 2019.09.1 "Chemoinformatics tool" -ONP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ONP servalcat 0.4.62 'optimization tool' +ONP acedrg 311 'dictionary generator' +ONP 'acedrg_database' 12 'data source' +ONP rdkit 2019.09.1 'Chemoinformatics tool' +ONP servalcat 0.4.93 'optimization tool' +ONP metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/ORS.cif b/o/ORS.cif index ef075bfed0..7e0b23f63b 100644 --- a/o/ORS.cif +++ b/o/ORS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ORS ORS dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium NON-POLYMER 27 12 . data_comp_ORS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,34 +20,34 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ORS RH RH RH RH 3.00 -7.736 10.215 13.521 -ORS C10 C10 C CR5 -1 -9.134 8.804 14.276 -ORS C11 C11 C CH3 0 -10.285 9.163 15.176 -ORS C12 C12 C CR5 0 -7.813 8.398 14.647 -ORS C13 C13 C CH3 0 -7.285 8.248 16.049 -ORS C14 C14 C CR5 0 -7.076 8.162 13.440 -ORS C15 C15 C CH3 0 -5.642 7.727 13.298 -ORS C16 C16 C CR5 0 -7.935 8.418 12.336 -ORS C17 C17 C CH3 0 -7.509 8.280 10.899 -ORS C18 C18 C CR5 0 -9.210 8.821 12.851 -ORS C19 C19 C CH3 0 -10.453 9.193 12.089 -ORS CL1 CL1 CL CL -1 -7.942 11.742 11.655 -ORS CL2 CL2 CL CL -1 -5.540 11.068 14.076 -ORS H1 H1 H H 0 -10.613 10.049 14.953 -ORS H2 H2 H H 0 -10.004 9.159 16.104 -ORS H3 H3 H H 0 -11.002 8.518 15.060 -ORS H4 H4 H H 0 -6.631 7.533 16.083 -ORS H5 H5 H H 0 -8.010 8.033 16.657 -ORS H6 H6 H H 0 -6.868 9.079 16.330 -ORS H7 H7 H H 0 -5.597 6.909 12.776 -ORS H8 H8 H H 0 -5.249 7.563 14.169 -ORS H9 H9 H H 0 -5.133 8.422 12.849 -ORS H10 H10 H H 0 -8.262 8.431 10.308 -ORS H11 H11 H H 0 -7.167 7.384 10.743 -ORS H12 H12 H H 0 -6.814 8.928 10.701 -ORS H13 H13 H H 0 -10.274 9.206 11.136 -ORS H14 H14 H H 0 -10.752 10.076 12.360 -ORS H15 H15 H H 0 -11.154 8.546 12.271 +ORS RH RH RH RH 3.00 -7.791 10.205 13.607 +ORS C10 C10 C CR5 -1 -9.168 8.737 14.287 +ORS C11 C11 C CH3 0 -10.330 9.034 15.196 +ORS C12 C12 C CR5 0 -7.843 8.336 14.646 +ORS C13 C13 C CH3 0 -7.320 8.129 16.042 +ORS C14 C14 C CR5 0 -7.096 8.170 13.433 +ORS C15 C15 C CH3 0 -5.654 7.765 13.279 +ORS C16 C16 C CR5 0 -7.954 8.463 12.337 +ORS C17 C17 C CH3 0 -7.518 8.400 10.898 +ORS C18 C18 C CR5 0 -9.238 8.820 12.864 +ORS C19 C19 C CH3 0 -10.483 9.207 12.112 +ORS CL1 CL1 CL CL -1 -8.013 11.815 11.814 +ORS CL2 CL2 CL CL -1 -5.613 11.068 14.214 +ORS H1 H1 H H 0 -10.672 9.925 15.012 +ORS H2 H2 H H 0 -10.054 8.991 16.124 +ORS H3 H3 H H 0 -11.035 8.384 15.046 +ORS H4 H4 H H 0 -6.653 7.424 16.046 +ORS H5 H5 H H 0 -8.044 7.873 16.635 +ORS H6 H6 H H 0 -6.918 8.952 16.364 +ORS H7 H7 H H 0 -5.593 6.975 12.719 +ORS H8 H8 H H 0 -5.263 7.568 14.144 +ORS H9 H9 H H 0 -5.155 8.489 12.866 +ORS H10 H10 H H 0 -8.271 8.567 10.310 +ORS H11 H11 H H 0 -7.161 7.519 10.701 +ORS H12 H12 H H 0 -6.833 9.069 10.734 +ORS H13 H13 H H 0 -10.299 9.268 11.163 +ORS H14 H14 H H 0 -10.799 10.071 12.423 +ORS H15 H15 H H 0 -11.174 8.540 12.260 loop_ _chem_comp_acedrg.comp_id @@ -92,13 +91,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ORS C10 RH SING n 2.14 0.03 2.14 0.03 -ORS C12 RH SING n 2.14 0.01 2.14 0.01 -ORS C14 RH SING n 2.16 0.02 2.16 0.02 -ORS C16 RH SING n 2.17 0.02 2.17 0.02 -ORS C18 RH SING n 2.14 0.02 2.14 0.02 -ORS RH CL2 SING n 2.42 0.02 2.42 0.02 -ORS RH CL1 SING n 2.42 0.02 2.42 0.02 +ORS C10 RH SINGLE n 2.14 0.03 2.14 0.03 +ORS C12 RH SINGLE n 2.14 0.01 2.14 0.01 +ORS C14 RH SINGLE n 2.16 0.02 2.16 0.02 +ORS C16 RH SINGLE n 2.17 0.02 2.17 0.02 +ORS C18 RH SINGLE n 2.14 0.02 2.14 0.02 +ORS RH CL2 SINGLE n 2.42 0.02 2.42 0.02 +ORS RH CL1 SINGLE n 2.42 0.02 2.42 0.02 ORS C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 ORS C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 ORS C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 @@ -177,27 +176,27 @@ ORS C18 C19 H15 109.590 1.50 ORS H13 C19 H14 109.322 1.87 ORS H13 C19 H15 109.322 1.87 ORS H14 C19 H15 109.322 1.87 -ORS C10 RH C12 39.235 0.764 -ORS C10 RH CL1 128.576 11.409 -ORS C10 RH C14 65.372 0.539 -ORS C10 RH C16 65.338 0.488 -ORS C10 RH C18 39.233 0.791 -ORS C10 RH CL2 138.53 9.869 -ORS C12 RH CL1 155.805 6.635 -ORS C12 RH C14 39.117 0.548 -ORS C12 RH C16 65.19 0.378 -ORS C12 RH C18 65.756 0.61 +ORS C10 RH C12 39.23 0.76 +ORS C10 RH C14 65.37 0.54 +ORS C10 RH C16 65.34 0.49 +ORS C10 RH C18 39.23 0.79 +ORS C10 RH CL1 128.58 11.41 +ORS C10 RH CL2 138.53 9.87 +ORS C12 RH C14 39.12 0.55 +ORS C12 RH C16 65.19 0.38 +ORS C12 RH C18 65.76 0.61 +ORS C12 RH CL1 155.81 6.63 ORS C12 RH CL2 103.68 10.81 -ORS CL1 RH C14 127.874 12.062 -ORS CL1 RH C16 97.494 8.324 -ORS CL1 RH C18 97.303 3.206 -ORS CL1 RH CL2 91.861 1.444 -ORS C14 RH C16 38.338 0.52 -ORS C14 RH C18 65.162 0.429 -ORS C14 RH CL2 93.959 1.749 -ORS C16 RH C18 39.044 0.57 -ORS C16 RH CL2 117.653 10.167 -ORS C18 RH CL2 153.392 11.4 +ORS C14 RH C16 38.34 0.52 +ORS C14 RH C18 65.16 0.43 +ORS C14 RH CL1 127.87 12.06 +ORS C14 RH CL2 93.96 1.75 +ORS C16 RH C18 39.04 0.57 +ORS C16 RH CL1 97.49 8.32 +ORS C16 RH CL2 117.65 10.17 +ORS C18 RH CL1 97.3 3.21 +ORS C18 RH CL2 153.39 11.4 +ORS CL1 RH CL2 91.86 1.44 loop_ _chem_comp_tor.comp_id @@ -209,21 +208,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ORS sp2_sp3_1 C12 C10 C11 H1 150.000 20.0 6 -ORS const_sp2_sp2_1 C18 C10 C12 C14 0.000 0.0 1 -ORS const_sp2_sp2_4 C11 C10 C12 C13 0.000 0.0 1 -ORS const_17 C12 C10 C18 C16 0.000 0.0 1 -ORS const_20 C11 C10 C18 C19 0.000 0.0 1 -ORS sp2_sp3_7 C10 C12 C13 H4 150.000 20.0 6 -ORS const_sp2_sp2_5 C10 C12 C14 C16 0.000 0.0 1 -ORS const_sp2_sp2_8 C13 C12 C14 C15 0.000 0.0 1 -ORS sp2_sp3_13 C12 C14 C15 H7 150.000 20.0 6 -ORS const_sp2_sp2_9 C12 C14 C16 C18 0.000 0.0 1 -ORS const_12 C15 C14 C16 C17 0.000 0.0 1 -ORS sp2_sp3_19 C14 C16 C17 H10 150.000 20.0 6 -ORS const_13 C14 C16 C18 C10 0.000 0.0 1 -ORS const_16 C17 C16 C18 C19 0.000 0.0 1 -ORS sp2_sp3_25 C10 C18 C19 H13 150.000 20.0 6 +ORS sp2_sp3_1 C12 C10 C11 H1 150.000 20.0 6 +ORS const_0 C11 C10 C12 C13 0.000 0.0 1 +ORS const_1 C11 C10 C18 C19 0.000 0.0 1 +ORS sp2_sp3_2 C10 C12 C13 H4 150.000 20.0 6 +ORS const_2 C13 C12 C14 C15 0.000 0.0 1 +ORS sp2_sp3_3 C12 C14 C15 H7 150.000 20.0 6 +ORS const_3 C15 C14 C16 C17 0.000 0.0 1 +ORS sp2_sp3_4 C14 C16 C17 H10 150.000 20.0 6 +ORS const_4 C17 C16 C18 C19 0.000 0.0 1 +ORS sp2_sp3_5 C10 C18 C19 H13 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -257,14 +251,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ORS acedrg 290 "dictionary generator" -ORS acedrg_database 12 "data source" -ORS rdkit 2019.09.1 "Chemoinformatics tool" -ORS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ORS servalcat 0.4.62 'optimization tool' +ORS acedrg 311 'dictionary generator' +ORS 'acedrg_database' 12 'data source' +ORS rdkit 2019.09.1 'Chemoinformatics tool' +ORS servalcat 0.4.93 'optimization tool' +ORS metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OS1.cif b/o/OS1.cif index 9996db77c9..58827d24b6 100644 --- a/o/OS1.cif +++ b/o/OS1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OS1 OS1 "Ruthenium octasporine" NON-POLYMER 50 34 . data_comp_OS1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,57 +20,57 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OS1 RU15 RU15 RU RU 5.00 18.799 -15.689 -11.717 -OS1 C1 C1 C CR56 0 21.857 -17.307 -8.047 -OS1 C2 C2 C CR56 0 20.714 -17.989 -7.587 -OS1 C3 C3 C CR5 0 21.075 -18.646 -6.301 -OS1 O4 O4 O O 0 20.386 -19.338 -5.571 -OS1 N5 N5 N NR15 0 22.398 -18.329 -6.046 -OS1 C6 C6 C CR5 0 22.935 -17.539 -7.044 -OS1 O7 O7 O O 0 24.087 -17.140 -7.042 -OS1 C8 C8 C CR66 0 19.492 -17.964 -8.332 -OS1 C9 C9 C CR66 0 19.470 -17.238 -9.535 -OS1 C10 C10 C CR56 0 20.646 -16.559 -9.971 -OS1 C11 C11 C CR56 0 21.822 -16.586 -9.249 -OS1 C12 C12 C CR56 0 22.779 -15.796 -9.992 -OS1 C13 C13 C CR56 0 22.096 -15.336 -11.140 -OS1 N14 N14 N NRD5 -1 20.779 -15.814 -11.115 -OS1 CL16 CL16 CL CL -1 16.496 -15.585 -12.456 -OS1 C17 C17 C C -2 19.135 -17.045 -12.976 -OS1 O18 O18 O O 0 19.388 -18.070 -13.917 -OS1 N19 N19 N NRD6 0 18.349 -17.161 -10.306 -OS1 C20 C20 C CR16 0 17.266 -17.783 -9.911 -OS1 C21 C21 C CR6 0 17.179 -18.542 -8.717 -OS1 N22 N22 N NH2 0 15.975 -19.154 -8.407 -OS1 C23 C23 C CR16 0 18.311 -18.627 -7.925 -OS1 N24 N24 N NH1 -1 18.423 -14.203 -10.402 -OS1 C25 C25 C CH2 0 19.151 -13.028 -10.873 -OS1 C26 C26 C CR6 0 19.187 -12.939 -12.376 -OS1 N27 N27 N NRD6 0 19.289 -14.102 -13.041 -OS1 C28 C28 C CR16 0 19.327 -14.055 -14.381 -OS1 C29 C29 C CR16 0 19.269 -12.888 -15.099 -OS1 C30 C30 C CR16 0 19.168 -11.702 -14.414 -OS1 C31 C31 C CR16 0 19.127 -11.724 -13.033 -OS1 C32 C32 C CR16 0 22.728 -14.536 -12.088 -OS1 C33 C33 C CR16 0 24.052 -14.200 -11.876 -OS1 C34 C34 C CR16 0 24.745 -14.643 -10.751 -OS1 C35 C35 C CR16 0 24.123 -15.440 -9.803 -OS1 HN5 HN5 H H 0 22.839 -18.603 -5.334 -OS1 H20 H20 H H 0 16.501 -17.723 -10.451 -OS1 HN22 HN22 H H 0 15.902 -19.630 -7.669 -OS1 HN2A HN2A H H 0 15.275 -19.076 -8.939 -OS1 H23 H23 H H 0 18.294 -19.121 -7.125 -OS1 HN24 HN24 H H 0 18.674 -14.418 -9.591 -OS1 H25 H25 H H 0 20.069 -13.067 -10.533 -OS1 H25A H25A H H 0 18.725 -12.225 -10.505 -OS1 H28 H28 H H 0 19.397 -14.868 -14.852 -OS1 H29 H29 H H 0 19.299 -12.900 -16.042 -OS1 H30 H30 H H 0 19.126 -10.883 -14.880 -OS1 H31 H31 H H 0 19.058 -10.932 -12.549 -OS1 H32 H32 H H 0 22.267 -14.236 -12.846 -OS1 H33 H33 H H 0 24.495 -13.660 -12.506 -OS1 H34 H34 H H 0 25.648 -14.396 -10.635 -OS1 H35 H35 H H 0 24.593 -15.733 -9.052 +OS1 RU15 RU15 RU RU 5.00 18.728 -15.534 -11.727 +OS1 C1 C1 C CR56 0 21.910 -17.496 -8.043 +OS1 C2 C2 C CR56 0 20.774 -18.207 -7.595 +OS1 C3 C3 C CR5 0 21.191 -19.005 -6.410 +OS1 O4 O4 O O 0 20.526 -19.757 -5.719 +OS1 N5 N5 N NR15 0 22.535 -18.742 -6.202 +OS1 C6 C6 C CR5 0 23.034 -17.853 -7.136 +OS1 O7 O7 O O 0 24.191 -17.469 -7.159 +OS1 C8 C8 C CR66 0 19.513 -18.080 -8.264 +OS1 C9 C9 C CR66 0 19.453 -17.228 -9.375 +OS1 C10 C10 C CR56 0 20.616 -16.532 -9.794 +OS1 C11 C11 C CR56 0 21.831 -16.648 -9.157 +OS1 C12 C12 C CR56 0 22.736 -15.788 -9.888 +OS1 C13 C13 C CR56 0 21.981 -15.205 -10.935 +OS1 N14 N14 N NRD5 -1 20.663 -15.678 -10.863 +OS1 CL16 CL16 CL CL -1 16.456 -15.493 -12.558 +OS1 C17 C17 C C -2 19.122 -16.987 -12.855 +OS1 O18 O18 O O 0 19.378 -17.929 -13.587 +OS1 N19 N19 N NRD6 1 18.309 -17.032 -10.085 +OS1 C20 C20 C CR16 0 17.224 -17.666 -9.714 +OS1 C21 C21 C CR6 0 17.170 -18.552 -8.606 +OS1 N22 N22 N NH2 0 15.962 -19.165 -8.311 +OS1 C23 C23 C CR16 0 18.331 -18.756 -7.879 +OS1 N24 N24 N NH1 -1 18.332 -13.943 -10.493 +OS1 C25 C25 C CH2 0 18.977 -12.732 -11.005 +OS1 C26 C26 C CR6 0 19.284 -12.788 -12.478 +OS1 N27 N27 N NRD6 1 19.238 -14.000 -13.049 +OS1 C28 C28 C CR16 0 19.507 -14.084 -14.362 +OS1 C29 C29 C CR16 0 19.827 -12.999 -15.138 +OS1 C30 C30 C CR16 0 19.874 -11.762 -14.546 +OS1 C31 C31 C CR16 0 19.600 -11.650 -13.196 +OS1 C32 C32 C CR16 0 22.558 -14.315 -11.837 +OS1 C33 C33 C CR16 0 23.899 -14.013 -11.683 +OS1 C34 C34 C CR16 0 24.660 -14.575 -10.660 +OS1 C35 C35 C CR16 0 24.094 -15.462 -9.757 +OS1 HN5 HN5 H H 0 23.008 -19.102 -5.552 +OS1 H20 H20 H H 0 16.439 -17.527 -10.208 +OS1 HN22 HN22 H H 0 15.907 -19.719 -7.627 +OS1 HN2A HN2A H H 0 15.243 -19.011 -8.798 +OS1 H23 H23 H H 0 18.335 -19.336 -7.139 +OS1 HN24 HN24 H H 0 18.644 -14.136 -9.698 +OS1 H25 H25 H H 0 19.812 -12.588 -10.513 +OS1 H25A H25A H H 0 18.390 -11.966 -10.831 +OS1 H28 H28 H H 0 19.475 -14.933 -14.770 +OS1 H29 H29 H H 0 20.010 -13.102 -16.058 +OS1 H30 H30 H H 0 20.091 -10.996 -15.054 +OS1 H31 H31 H H 0 19.626 -10.821 -12.774 +OS1 H32 H32 H H 0 22.052 -13.934 -12.526 +OS1 H33 H33 H H 0 24.306 -13.414 -12.282 +OS1 H34 H34 H H 0 25.572 -14.348 -10.582 +OS1 H35 H35 H H 0 24.610 -15.835 -9.074 loop_ _chem_comp_acedrg.comp_id @@ -138,12 +137,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OS1 RU15 N14 SING n 2.11 0.1 2.11 0.1 -OS1 RU15 N24 SING n 2.11 0.1 2.11 0.1 -OS1 RU15 N19 SING n 2.11 0.1 2.11 0.1 -OS1 CL16 RU15 SING n 2.42 0.04 2.42 0.04 -OS1 C17 RU15 SING n 1.88 0.03 1.88 0.03 -OS1 N27 RU15 SING n 2.11 0.1 2.11 0.1 +OS1 RU15 N14 SINGLE n 2.11 0.1 2.11 0.1 +OS1 RU15 N24 SINGLE n 2.11 0.1 2.11 0.1 +OS1 RU15 N19 SINGLE n 2.11 0.1 2.11 0.1 +OS1 CL16 RU15 SINGLE n 2.42 0.04 2.42 0.04 +OS1 C17 RU15 SINGLE n 1.88 0.03 1.88 0.03 +OS1 N27 RU15 SINGLE n 2.11 0.1 2.11 0.1 OS1 C1 C2 DOUBLE y 1.401 0.0200 1.401 0.0200 OS1 C1 C6 SINGLE n 1.483 0.0172 1.483 0.0172 OS1 C2 C3 SINGLE n 1.486 0.0129 1.486 0.0129 @@ -162,7 +161,7 @@ OS1 C12 C35 DOUBLE y 1.402 0.0100 1.402 0.0100 OS1 C12 C13 SINGLE y 1.416 0.0120 1.416 0.0120 OS1 C13 N14 SINGLE y 1.409 0.0187 1.409 0.0187 OS1 C10 N14 SINGLE y 1.371 0.0100 1.371 0.0100 -OS1 C17 O18 DOUBLE n 1.414 0.0200 1.414 0.0200 +OS1 C17 O18 DOUBLE n 1.220 0.0200 1.220 0.0200 OS1 C9 N19 DOUBLE y 1.360 0.0100 1.360 0.0100 OS1 N19 C20 SINGLE y 1.309 0.0105 1.309 0.0105 OS1 C20 C21 DOUBLE y 1.417 0.0113 1.417 0.0113 @@ -204,106 +203,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OS1 RU15 N24 HN24 109.47 5.0 -OS1 RU15 N24 C25 109.47 5.0 -OS1 RU15 C17 O18 180.00 5.0 -OS1 C2 C1 C6 107.887 2.09 -OS1 C2 C1 C11 120.445 1.92 -OS1 C6 C1 C11 131.668 1.50 -OS1 C1 C2 C3 107.887 2.09 -OS1 C1 C2 C8 120.697 3.00 -OS1 C3 C2 C8 131.416 1.50 -OS1 C2 C3 N5 106.743 1.50 -OS1 C2 C3 O4 128.654 1.50 -OS1 N5 C3 O4 124.604 1.50 -OS1 C3 N5 C6 111.136 1.50 -OS1 C3 N5 HN5 124.179 3.00 -OS1 C6 N5 HN5 124.685 1.50 -OS1 C1 C6 N5 106.348 1.50 -OS1 C1 C6 O7 128.332 1.50 -OS1 N5 C6 O7 125.320 2.97 -OS1 C2 C8 C23 123.055 1.50 -OS1 C2 C8 C9 117.689 1.50 -OS1 C23 C8 C9 119.256 2.14 -OS1 C8 C9 C10 119.410 1.96 -OS1 C8 C9 N19 121.308 1.50 -OS1 C10 C9 N19 119.283 1.59 -OS1 C9 C10 C11 121.638 1.50 -OS1 C9 C10 N14 129.570 3.00 -OS1 C11 C10 N14 108.793 2.03 -OS1 C10 C11 C1 120.121 3.00 -OS1 C10 C11 C12 107.675 3.00 -OS1 C1 C11 C12 132.204 3.00 -OS1 C11 C12 C35 132.543 1.94 -OS1 C11 C12 C13 107.621 3.00 -OS1 C35 C12 C13 119.836 1.50 -OS1 C12 C13 N14 109.982 3.00 -OS1 C12 C13 C32 120.738 1.50 -OS1 N14 C13 C32 129.280 1.53 -OS1 C13 N14 C10 105.929 1.50 -OS1 C9 N19 C20 117.449 1.50 -OS1 N19 C20 C21 123.461 1.50 -OS1 N19 C20 H20 118.356 1.50 -OS1 C21 C20 H20 118.183 1.50 -OS1 C20 C21 N22 117.507 2.70 -OS1 C20 C21 C23 118.440 1.50 -OS1 N22 C21 C23 124.053 2.30 -OS1 C21 N22 HN22 119.788 3.00 -OS1 C21 N22 HN2A 119.788 3.00 -OS1 HN22 N22 HN2A 120.423 3.00 -OS1 C8 C23 C21 120.086 3.00 -OS1 C8 C23 H23 119.815 1.50 -OS1 C21 C23 H23 120.098 1.50 -OS1 C25 N24 HN24 110.352 3.00 -OS1 N24 C25 C26 110.987 3.00 -OS1 N24 C25 H25 108.812 1.50 -OS1 N24 C25 H25A 108.812 1.50 -OS1 C26 C25 H25 108.881 2.00 -OS1 C26 C25 H25A 108.881 2.00 -OS1 H25 C25 H25A 107.909 1.50 -OS1 C25 C26 N27 116.143 1.56 -OS1 C25 C26 C31 121.716 1.50 -OS1 N27 C26 C31 122.141 1.50 -OS1 C26 N27 C28 118.006 1.50 -OS1 N27 C28 C29 123.561 1.50 -OS1 N27 C28 H28 117.950 1.50 -OS1 C29 C28 H28 118.489 1.50 -OS1 C28 C29 C30 118.363 1.50 -OS1 C28 C29 H29 120.751 1.50 -OS1 C30 C29 H29 120.886 1.50 -OS1 C29 C30 C31 118.981 1.50 -OS1 C29 C30 H30 120.525 1.50 -OS1 C31 C30 H30 120.494 1.50 -OS1 C30 C31 C26 118.939 1.50 -OS1 C30 C31 H31 120.667 1.50 -OS1 C26 C31 H31 120.404 1.50 -OS1 C13 C32 C33 117.887 1.50 -OS1 C13 C32 H32 120.889 1.50 -OS1 C33 C32 H32 121.224 1.50 -OS1 C32 C33 C34 121.589 1.50 -OS1 C32 C33 H33 119.147 1.50 -OS1 C34 C33 H33 119.265 1.50 -OS1 C33 C34 C35 120.913 1.50 -OS1 C33 C34 H34 119.430 1.50 -OS1 C35 C34 H34 119.656 1.50 -OS1 C12 C35 C34 119.038 1.50 -OS1 C12 C35 H35 120.443 1.50 -OS1 C34 C35 H35 120.520 1.50 -OS1 C17 RU15 N19 90.0 5.0 -OS1 C17 RU15 N14 90.0 5.0 -OS1 C17 RU15 CL16 90.0 5.0 -OS1 C17 RU15 N24 180.0 5.0 -OS1 C17 RU15 N27 90.0 5.0 -OS1 N19 RU15 N14 90.0 5.0 -OS1 N19 RU15 CL16 90.0 5.0 -OS1 N19 RU15 N24 90.0 5.0 -OS1 N19 RU15 N27 180.0 5.0 -OS1 N14 RU15 CL16 180.0 5.0 -OS1 N14 RU15 N24 90.0 5.0 -OS1 N14 RU15 N27 90.0 5.0 -OS1 CL16 RU15 N24 90.0 5.0 -OS1 CL16 RU15 N27 90.0 5.0 -OS1 N24 RU15 N27 90.0 5.0 +OS1 RU15 N14 C13 127.0355 5.0 +OS1 RU15 N14 C10 127.0355 5.0 +OS1 RU15 N24 HN24 109.47 5.0 +OS1 RU15 N24 C25 109.47 5.0 +OS1 RU15 N19 C9 121.2755 5.0 +OS1 RU15 N19 C20 121.2755 5.0 +OS1 RU15 C17 O18 180.00 5.0 +OS1 RU15 N27 C26 120.9970 5.0 +OS1 RU15 N27 C28 120.9970 5.0 +OS1 C2 C1 C6 107.887 2.09 +OS1 C2 C1 C11 120.445 1.92 +OS1 C6 C1 C11 131.668 1.50 +OS1 C1 C2 C3 107.887 2.09 +OS1 C1 C2 C8 120.697 3.00 +OS1 C3 C2 C8 131.416 1.50 +OS1 C2 C3 N5 106.743 1.50 +OS1 C2 C3 O4 128.654 1.50 +OS1 N5 C3 O4 124.604 1.50 +OS1 C3 N5 C6 111.136 1.50 +OS1 C3 N5 HN5 124.179 3.00 +OS1 C6 N5 HN5 124.685 1.50 +OS1 C1 C6 N5 106.348 1.50 +OS1 C1 C6 O7 128.332 1.50 +OS1 N5 C6 O7 125.320 2.97 +OS1 C2 C8 C23 123.055 1.50 +OS1 C2 C8 C9 117.689 1.50 +OS1 C23 C8 C9 119.256 2.14 +OS1 C8 C9 C10 119.410 1.96 +OS1 C8 C9 N19 121.308 1.50 +OS1 C10 C9 N19 119.283 1.59 +OS1 C9 C10 C11 121.638 1.50 +OS1 C9 C10 N14 129.570 3.00 +OS1 C11 C10 N14 108.793 2.03 +OS1 C10 C11 C1 120.121 3.00 +OS1 C10 C11 C12 107.675 3.00 +OS1 C1 C11 C12 132.204 3.00 +OS1 C11 C12 C35 132.543 1.94 +OS1 C11 C12 C13 107.621 3.00 +OS1 C35 C12 C13 119.836 1.50 +OS1 C12 C13 N14 109.982 3.00 +OS1 C12 C13 C32 120.738 1.50 +OS1 N14 C13 C32 129.280 1.53 +OS1 C13 N14 C10 105.929 1.50 +OS1 C9 N19 C20 117.449 1.50 +OS1 N19 C20 C21 123.461 1.50 +OS1 N19 C20 H20 118.356 1.50 +OS1 C21 C20 H20 118.183 1.50 +OS1 C20 C21 N22 117.507 2.70 +OS1 C20 C21 C23 118.440 1.50 +OS1 N22 C21 C23 124.053 2.30 +OS1 C21 N22 HN22 119.788 3.00 +OS1 C21 N22 HN2A 119.788 3.00 +OS1 HN22 N22 HN2A 120.423 3.00 +OS1 C8 C23 C21 120.086 3.00 +OS1 C8 C23 H23 119.815 1.50 +OS1 C21 C23 H23 120.098 1.50 +OS1 C25 N24 HN24 110.352 3.00 +OS1 N24 C25 C26 110.987 3.00 +OS1 N24 C25 H25 108.812 1.50 +OS1 N24 C25 H25A 108.812 1.50 +OS1 C26 C25 H25 108.881 2.00 +OS1 C26 C25 H25A 108.881 2.00 +OS1 H25 C25 H25A 107.909 1.50 +OS1 C25 C26 N27 116.143 1.56 +OS1 C25 C26 C31 121.716 1.50 +OS1 N27 C26 C31 122.141 1.50 +OS1 C26 N27 C28 118.006 1.50 +OS1 N27 C28 C29 123.561 1.50 +OS1 N27 C28 H28 117.950 1.50 +OS1 C29 C28 H28 118.489 1.50 +OS1 C28 C29 C30 118.363 1.50 +OS1 C28 C29 H29 120.751 1.50 +OS1 C30 C29 H29 120.886 1.50 +OS1 C29 C30 C31 118.981 1.50 +OS1 C29 C30 H30 120.525 1.50 +OS1 C31 C30 H30 120.494 1.50 +OS1 C30 C31 C26 118.939 1.50 +OS1 C30 C31 H31 120.667 1.50 +OS1 C26 C31 H31 120.404 1.50 +OS1 C13 C32 C33 117.887 1.50 +OS1 C13 C32 H32 120.889 1.50 +OS1 C33 C32 H32 121.224 1.50 +OS1 C32 C33 C34 121.589 1.50 +OS1 C32 C33 H33 119.147 1.50 +OS1 C34 C33 H33 119.265 1.50 +OS1 C33 C34 C35 120.913 1.50 +OS1 C33 C34 H34 119.430 1.50 +OS1 C35 C34 H34 119.656 1.50 +OS1 C12 C35 C34 119.038 1.50 +OS1 C12 C35 H35 120.443 1.50 +OS1 C34 C35 H35 120.520 1.50 +OS1 C17 RU15 N19 90.0 5.0 +OS1 C17 RU15 N14 90.0 5.0 +OS1 C17 RU15 CL16 90.0 5.0 +OS1 C17 RU15 N24 180.0 5.0 +OS1 C17 RU15 N27 90.0 5.0 +OS1 N19 RU15 N14 90.0 5.0 +OS1 N19 RU15 CL16 90.0 5.0 +OS1 N19 RU15 N24 90.0 5.0 +OS1 N19 RU15 N27 180.0 5.0 +OS1 N14 RU15 CL16 180.0 5.0 +OS1 N14 RU15 N24 90.0 5.0 +OS1 N14 RU15 N27 90.0 5.0 +OS1 CL16 RU15 N24 90.0 5.0 +OS1 CL16 RU15 N27 90.0 5.0 +OS1 N24 RU15 N27 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -315,141 +320,128 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OS1 const_15 C6 C1 C2 C3 0.000 0.0 1 -OS1 const_18 C11 C1 C2 C8 0.000 0.0 1 -OS1 const_99 C2 C1 C11 C10 0.000 0.0 1 -OS1 const_102 C6 C1 C11 C12 0.000 0.0 1 -OS1 sp2_sp2_95 C2 C1 C6 N5 0.000 5.0 1 -OS1 sp2_sp2_98 C11 C1 C6 O7 0.000 5.0 1 -OS1 const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 -OS1 const_sp2_sp2_8 C1 C11 C12 C35 0.000 0.0 1 -OS1 const_sp2_sp2_9 C11 C12 C13 N14 0.000 0.0 1 -OS1 const_12 C35 C12 C13 C32 0.000 0.0 1 -OS1 const_31 C13 C12 C35 C34 0.000 0.0 1 -OS1 const_34 C11 C12 C35 H35 0.000 0.0 1 -OS1 const_13 C12 C13 N14 C10 0.000 0.0 1 -OS1 const_47 C12 C13 C32 C33 0.000 0.0 1 -OS1 const_50 N14 C13 C32 H32 0.000 0.0 1 -OS1 const_75 C21 C20 N19 C9 0.000 0.0 1 -OS1 const_71 N19 C20 C21 C23 0.000 0.0 1 -OS1 const_74 H20 C20 C21 N22 0.000 0.0 1 -OS1 sp2_sp2_105 C20 C21 N22 HN22 180.000 5.0 2 -OS1 sp2_sp2_108 C23 C21 N22 HN2A 180.000 5.0 2 -OS1 const_67 C20 C21 C23 C8 0.000 0.0 1 -OS1 const_70 N22 C21 C23 H23 0.000 0.0 1 -OS1 sp2_sp2_51 C1 C2 C3 N5 0.000 5.0 1 -OS1 sp2_sp2_54 C8 C2 C3 O4 0.000 5.0 1 -OS1 const_19 C1 C2 C8 C9 0.000 0.0 1 -OS1 const_22 C3 C2 C8 C23 0.000 0.0 1 -OS1 sp2_sp3_2 HN24 N24 C25 C26 120.000 20.0 6 -OS1 sp2_sp3_5 N27 C26 C25 N24 -90.000 20.0 6 -OS1 const_79 C31 C26 N27 C28 0.000 0.0 1 -OS1 const_109 N27 C26 C31 C30 0.000 0.0 1 -OS1 const_112 C25 C26 C31 H31 0.000 0.0 1 -OS1 const_81 C29 C28 N27 C26 0.000 0.0 1 -OS1 const_83 N27 C28 C29 C30 0.000 0.0 1 -OS1 const_86 H28 C28 C29 H29 0.000 0.0 1 -OS1 const_87 C28 C29 C30 C31 0.000 0.0 1 -OS1 const_90 H29 C29 C30 H30 0.000 0.0 1 -OS1 const_91 C29 C30 C31 C26 0.000 0.0 1 -OS1 const_94 H30 C30 C31 H31 0.000 0.0 1 -OS1 sp2_sp2_55 C2 C3 N5 C6 0.000 5.0 1 -OS1 sp2_sp2_58 O4 C3 N5 HN5 0.000 5.0 1 -OS1 const_43 C13 C32 C33 C34 0.000 0.0 1 -OS1 const_46 H32 C32 C33 H33 0.000 0.0 1 -OS1 const_39 C32 C33 C34 C35 0.000 0.0 1 -OS1 const_42 H33 C33 C34 H34 0.000 0.0 1 -OS1 const_35 C33 C34 C35 C12 0.000 0.0 1 -OS1 const_38 H34 C34 C35 H35 0.000 0.0 1 -OS1 sp2_sp2_59 C1 C6 N5 C3 0.000 5.0 1 -OS1 sp2_sp2_62 O7 C6 N5 HN5 0.000 5.0 1 -OS1 const_63 C21 C23 C8 C9 0.000 0.0 1 -OS1 const_66 H23 C23 C8 C2 0.000 0.0 1 -OS1 const_23 C2 C8 C9 C10 0.000 0.0 1 -OS1 const_26 C23 C8 C9 N19 0.000 0.0 1 -OS1 const_77 C8 C9 N19 C20 0.000 0.0 1 -OS1 const_27 C11 C10 C9 C8 0.000 0.0 1 -OS1 const_30 N14 C10 C9 N19 0.000 0.0 1 -OS1 const_sp2_sp2_1 C9 C10 C11 C1 0.000 0.0 1 -OS1 const_sp2_sp2_4 N14 C10 C11 C12 0.000 0.0 1 -OS1 const_103 C11 C10 N14 C13 0.000 0.0 1 +OS1 const_0 C6 C1 C2 C3 0.000 0.0 1 +OS1 const_1 C2 C1 C11 C10 0.000 0.0 1 +OS1 sp2_sp2_1 C2 C1 C6 O7 180.000 5.0 1 +OS1 const_2 C10 C11 C12 C35 180.000 0.0 1 +OS1 const_3 C11 C12 C13 N14 0.000 0.0 1 +OS1 const_4 C11 C12 C35 C34 180.000 0.0 1 +OS1 const_5 C12 C13 N14 C10 0.000 0.0 1 +OS1 const_6 C12 C13 C32 C33 0.000 0.0 1 +OS1 const_7 C21 C20 N19 C9 0.000 0.0 1 +OS1 const_8 N19 C20 C21 N22 180.000 0.0 1 +OS1 sp2_sp2_2 C20 C21 N22 HN22 180.000 5.0 2 +OS1 const_9 N22 C21 C23 C8 180.000 0.0 1 +OS1 sp2_sp2_3 C1 C2 C3 O4 180.000 5.0 1 +OS1 const_10 C1 C2 C8 C23 180.000 0.0 1 +OS1 sp2_sp3_1 HN24 N24 C25 C26 120.000 20.0 6 +OS1 sp2_sp3_2 N27 C26 C25 N24 -90.000 20.0 6 +OS1 const_11 C25 C26 N27 C28 180.000 0.0 1 +OS1 const_12 C25 C26 C31 C30 180.000 0.0 1 +OS1 const_13 C29 C28 N27 C26 0.000 0.0 1 +OS1 const_14 N27 C28 C29 C30 0.000 0.0 1 +OS1 const_15 C28 C29 C30 C31 0.000 0.0 1 +OS1 const_16 C29 C30 C31 C26 0.000 0.0 1 +OS1 sp2_sp2_4 O4 C3 N5 C6 180.000 5.0 1 +OS1 const_17 C13 C32 C33 C34 0.000 0.0 1 +OS1 const_18 C32 C33 C34 C35 0.000 0.0 1 +OS1 const_19 C33 C34 C35 C12 0.000 0.0 1 +OS1 sp2_sp2_5 O7 C6 N5 C3 180.000 5.0 1 +OS1 const_20 C21 C23 C8 C2 180.000 0.0 1 +OS1 const_21 C2 C8 C9 C10 0.000 0.0 1 +OS1 const_22 C8 C9 N19 C20 0.000 0.0 1 +OS1 const_23 C11 C10 C9 C8 0.000 0.0 1 +OS1 const_24 C9 C10 C11 C1 0.000 0.0 1 +OS1 const_25 C9 C10 N14 C13 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -OS1 plan-1 C1 0.020 -OS1 plan-1 C10 0.020 -OS1 plan-1 C11 0.020 -OS1 plan-1 C12 0.020 -OS1 plan-1 C2 0.020 -OS1 plan-1 C23 0.020 -OS1 plan-1 C3 0.020 -OS1 plan-1 C6 0.020 -OS1 plan-1 C8 0.020 -OS1 plan-1 C9 0.020 -OS1 plan-1 N14 0.020 -OS1 plan-1 N19 0.020 -OS1 plan-2 C1 0.020 -OS1 plan-2 C10 0.020 -OS1 plan-2 C11 0.020 -OS1 plan-2 C12 0.020 -OS1 plan-2 C13 0.020 -OS1 plan-2 C32 0.020 -OS1 plan-2 C35 0.020 -OS1 plan-2 C9 0.020 -OS1 plan-2 N14 0.020 -OS1 plan-3 C11 0.020 -OS1 plan-3 C12 0.020 -OS1 plan-3 C13 0.020 -OS1 plan-3 C32 0.020 -OS1 plan-3 C33 0.020 -OS1 plan-3 C34 0.020 -OS1 plan-3 C35 0.020 -OS1 plan-3 H32 0.020 -OS1 plan-3 H33 0.020 -OS1 plan-3 H34 0.020 -OS1 plan-3 H35 0.020 -OS1 plan-3 N14 0.020 -OS1 plan-4 C10 0.020 -OS1 plan-4 C2 0.020 -OS1 plan-4 C20 0.020 -OS1 plan-4 C21 0.020 -OS1 plan-4 C23 0.020 -OS1 plan-4 C8 0.020 -OS1 plan-4 C9 0.020 -OS1 plan-4 H20 0.020 -OS1 plan-4 H23 0.020 -OS1 plan-4 N19 0.020 -OS1 plan-4 N22 0.020 -OS1 plan-5 C25 0.020 -OS1 plan-5 C26 0.020 -OS1 plan-5 C28 0.020 -OS1 plan-5 C29 0.020 -OS1 plan-5 C30 0.020 -OS1 plan-5 C31 0.020 -OS1 plan-5 H28 0.020 -OS1 plan-5 H29 0.020 -OS1 plan-5 H30 0.020 -OS1 plan-5 H31 0.020 -OS1 plan-5 N27 0.020 -OS1 plan-6 C2 0.020 -OS1 plan-6 C3 0.020 -OS1 plan-6 N5 0.020 -OS1 plan-6 O4 0.020 -OS1 plan-7 C3 0.020 -OS1 plan-7 C6 0.020 -OS1 plan-7 HN5 0.020 -OS1 plan-7 N5 0.020 -OS1 plan-8 C1 0.020 -OS1 plan-8 C6 0.020 -OS1 plan-8 N5 0.020 -OS1 plan-8 O7 0.020 -OS1 plan-9 C21 0.020 -OS1 plan-9 HN22 0.020 -OS1 plan-9 HN2A 0.020 -OS1 plan-9 N22 0.020 +OS1 plan-10 RU15 0.060 +OS1 plan-10 N14 0.060 +OS1 plan-10 C13 0.060 +OS1 plan-10 C10 0.060 +OS1 plan-11 RU15 0.060 +OS1 plan-11 N19 0.060 +OS1 plan-11 C9 0.060 +OS1 plan-11 C20 0.060 +OS1 plan-12 RU15 0.060 +OS1 plan-12 N27 0.060 +OS1 plan-12 C26 0.060 +OS1 plan-12 C28 0.060 +OS1 plan-1 C1 0.020 +OS1 plan-1 C10 0.020 +OS1 plan-1 C11 0.020 +OS1 plan-1 C12 0.020 +OS1 plan-1 C2 0.020 +OS1 plan-1 C23 0.020 +OS1 plan-1 C3 0.020 +OS1 plan-1 C6 0.020 +OS1 plan-1 C8 0.020 +OS1 plan-1 C9 0.020 +OS1 plan-1 N14 0.020 +OS1 plan-1 N19 0.020 +OS1 plan-2 C1 0.020 +OS1 plan-2 C10 0.020 +OS1 plan-2 C11 0.020 +OS1 plan-2 C12 0.020 +OS1 plan-2 C13 0.020 +OS1 plan-2 C32 0.020 +OS1 plan-2 C35 0.020 +OS1 plan-2 C9 0.020 +OS1 plan-2 N14 0.020 +OS1 plan-3 C11 0.020 +OS1 plan-3 C12 0.020 +OS1 plan-3 C13 0.020 +OS1 plan-3 C32 0.020 +OS1 plan-3 C33 0.020 +OS1 plan-3 C34 0.020 +OS1 plan-3 C35 0.020 +OS1 plan-3 H32 0.020 +OS1 plan-3 H33 0.020 +OS1 plan-3 H34 0.020 +OS1 plan-3 H35 0.020 +OS1 plan-3 N14 0.020 +OS1 plan-4 C10 0.020 +OS1 plan-4 C2 0.020 +OS1 plan-4 C20 0.020 +OS1 plan-4 C21 0.020 +OS1 plan-4 C23 0.020 +OS1 plan-4 C8 0.020 +OS1 plan-4 C9 0.020 +OS1 plan-4 H20 0.020 +OS1 plan-4 H23 0.020 +OS1 plan-4 N19 0.020 +OS1 plan-4 N22 0.020 +OS1 plan-5 C25 0.020 +OS1 plan-5 C26 0.020 +OS1 plan-5 C28 0.020 +OS1 plan-5 C29 0.020 +OS1 plan-5 C30 0.020 +OS1 plan-5 C31 0.020 +OS1 plan-5 H28 0.020 +OS1 plan-5 H29 0.020 +OS1 plan-5 H30 0.020 +OS1 plan-5 H31 0.020 +OS1 plan-5 N27 0.020 +OS1 plan-6 C2 0.020 +OS1 plan-6 C3 0.020 +OS1 plan-6 N5 0.020 +OS1 plan-6 O4 0.020 +OS1 plan-7 C3 0.020 +OS1 plan-7 C6 0.020 +OS1 plan-7 HN5 0.020 +OS1 plan-7 N5 0.020 +OS1 plan-8 C1 0.020 +OS1 plan-8 C6 0.020 +OS1 plan-8 N5 0.020 +OS1 plan-8 O7 0.020 +OS1 plan-9 C21 0.020 +OS1 plan-9 HN22 0.020 +OS1 plan-9 HN2A 0.020 +OS1 plan-9 N22 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -496,14 +488,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OS1 acedrg 290 "dictionary generator" -OS1 acedrg_database 12 "data source" -OS1 rdkit 2019.09.1 "Chemoinformatics tool" -OS1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OS1 servalcat 0.4.62 'optimization tool' +OS1 acedrg 311 'dictionary generator' +OS1 'acedrg_database' 12 'data source' +OS1 rdkit 2019.09.1 'Chemoinformatics tool' +OS1 servalcat 0.4.93 'optimization tool' +OS1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OSV.cif b/o/OSV.cif index 47e346f909..228d9b4bfe 100644 --- a/o/OSV.cif +++ b/o/OSV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OSV OSV "RUTHENIUM OCTASPORINE 4" NON-POLYMER 69 39 . data_comp_OSV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OSV RU RU RU RU -1.00 -11.970 -9.246 17.360 -OSV C C C CSP 0 -13.213 -7.271 15.027 -OSV N N N NSP 0 -12.793 -7.996 15.813 -OSV S S S SH1 0 -13.786 -6.127 13.928 -OSV C6 C6 C CH2 0 -13.724 -10.212 20.011 -OSV C7 C7 C CH2 0 -12.681 -11.288 19.780 -OSV C8 C8 C CH2 0 -10.273 -9.588 20.211 -OSV C9 C9 C CH2 0 -10.800 -8.162 20.276 -OSV C10 C10 C CH2 0 -12.807 -6.582 18.763 -OSV C11 C11 C CH2 0 -13.955 -7.449 19.256 -OSV S16 S16 S SH1 1 -13.931 -9.140 18.543 -OSV S17 S17 S SH1 1 -11.159 -10.636 18.991 -OSV S18 S18 S SH1 1 -11.216 -7.484 18.619 -OSV CAA CAA C CH3 0 -13.376 -17.728 16.482 -OSV CAB CAB C CH3 0 -14.193 -17.624 14.086 -OSV OAC OAC O O 0 -8.009 -11.950 11.924 -OSV OAD OAD O O 0 -10.049 -15.381 14.084 -OSV F1 F1 F F 0 -8.281 -7.209 13.847 -OSV CAF CAF C CR16 0 -15.035 -13.774 16.432 -OSV CAG CAG C CR16 0 -14.545 -12.504 16.636 -OSV CAH CAH C CR16 0 -9.662 -8.151 15.552 -OSV CAI CAI C CR16 0 -8.605 -9.558 13.909 -OSV CAJ CAJ C CR16 0 -13.020 -14.462 15.288 -OSV NAK NAK N NRD6 -1 -10.191 -9.217 16.151 -OSV NAL NAL N NR15 0 -8.958 -13.871 12.709 -OSV NAM NAM N NRD5 -1 -12.543 -11.005 16.239 -OSV OAN OAN O O 0 -14.917 -15.965 15.639 -OSV CAO CAO C CR6 0 -8.845 -8.288 14.416 -OSV CAP CAP C CR6 0 -14.278 -14.757 15.776 -OSV CAQ CAQ C CR5 0 -8.576 -12.566 12.806 -OSV CAR CAR C CR5 0 -9.728 -14.242 13.804 -OSV CAS CAS C CR56 0 -13.267 -12.197 16.166 -OSV CAT CAT C CR56 0 -12.501 -13.180 15.491 -OSV CAU CAU C CR66 0 -9.263 -10.651 14.513 -OSV CAV CAV C CR66 0 -10.276 -10.356 15.452 -OSV CAW CAW C CR56 0 -11.361 -11.224 15.641 -OSV CAX CAX C CH1 0 -8.905 -12.117 14.233 -OSV CAY CAY C CR56 0 -10.090 -13.055 14.447 -OSV CAZ CAZ C CR56 0 -11.282 -12.551 15.160 -OSV CBA CBA C CH1 0 -14.516 -17.370 15.545 -OSV HS HS H HSH1 0 -14.282 -5.325 14.690 -OSV H6 H6 H H 0 -13.454 -9.665 20.791 -OSV H6A H6A H H 0 -14.591 -10.641 20.224 -OSV H7 H7 H H 0 -13.069 -11.994 19.204 -OSV H7A H7A H H 0 -12.445 -11.700 20.649 -OSV H8 H8 H H 0 -9.312 -9.564 19.976 -OSV H8A H8A H H 0 -10.353 -10.001 21.107 -OSV H9 H9 H H 0 -10.111 -7.588 20.694 -OSV H9A H9A H H 0 -11.600 -8.140 20.858 -OSV H10 H10 H H 0 -13.046 -6.205 17.880 -OSV H10A H10A H H 0 -12.689 -5.824 19.388 -OSV H11 H11 H H 0 -14.809 -7.011 19.016 -OSV H11A H11A H H 0 -13.915 -7.501 20.243 -OSV HS16 HS16 H HSH1 0 -15.160 -9.293 18.359 -OSV HS17 HS17 H HSH1 0 -10.448 -11.669 19.085 -OSV HS18 HS18 H HSH1 0 -10.439 -6.497 18.621 -OSV HAA HAA H H 0 -13.190 -18.681 16.423 -OSV HAAA HAAA H H 0 -13.625 -17.506 17.395 -OSV HAAB HAAB H H 0 -12.577 -17.230 16.238 -OSV HAB HAB H H 0 -14.959 -17.381 13.539 -OSV HABA HABA H H 0 -13.990 -18.565 13.952 -OSV HABB HABB H H 0 -13.427 -17.086 13.819 -OSV HAF HAF H H 0 -15.899 -13.992 16.747 -OSV HAG HAG H H 0 -15.059 -11.857 17.085 -OSV HAH HAH H H 0 -9.827 -7.291 15.896 -OSV HAI HAI H H 0 -7.989 -9.681 13.205 -OSV HAJ HAJ H H 0 -12.512 -15.119 14.846 -OSV HNAL HNAL H H 0 -8.730 -14.402 12.045 -OSV HAX HAX H H 0 -8.160 -12.372 14.828 -OSV HBA HBA H H 0 -15.302 -17.932 15.790 +OSV RU RU RU RU -1.00 -11.586 -9.799 18.272 +OSV C C C CSP 0 -10.130 -11.969 20.285 +OSV N N N NSP 1 -10.639 -11.213 19.586 +OSV S S S SH1 0 -9.379 -13.079 21.309 +OSV C6 C6 C CH2 0 -11.543 -6.476 18.594 +OSV C7 C7 C CH2 0 -11.773 -6.757 17.116 +OSV C8 C8 C CH2 0 -14.347 -8.087 17.451 +OSV C9 C9 C CH2 0 -14.819 -9.223 18.348 +OSV C10 C10 C CH2 0 -13.383 -8.448 20.749 +OSV C11 C11 C CH2 0 -11.936 -8.063 21.021 +OSV S16 S16 S SH1 1 -10.934 -7.966 19.480 +OSV S17 S17 S SH1 1 -12.635 -8.359 16.834 +OSV S18 S18 S SH1 1 -13.512 -9.800 19.511 +OSV CAA CAA C CH3 0 -14.634 -17.516 14.479 +OSV CAB CAB C CH3 0 -15.776 -15.826 12.971 +OSV OAC OAC O O 0 -7.543 -11.834 12.446 +OSV OAD OAD O O 0 -11.367 -14.278 12.497 +OSV F1 F1 F F 0 -6.614 -8.488 16.124 +OSV CAF CAF C CR16 0 -15.036 -13.773 16.849 +OSV CAG CAG C CR16 0 -14.244 -12.779 17.374 +OSV CAH CAH C CR16 0 -8.752 -9.083 16.994 +OSV CAI CAI C CR16 0 -7.711 -10.396 15.255 +OSV CAJ CAJ C CR16 0 -13.436 -14.244 15.100 +OSV NAK NAK N NRD6 -1 -9.824 -9.873 16.999 +OSV NAL NAL N NR15 0 -9.372 -13.170 12.181 +OSV NAM NAM N NRD5 -1 -12.052 -11.544 17.075 +OSV OAN OAN O O 0 -15.575 -15.453 15.371 +OSV CAO CAO C CR6 0 -7.678 -9.310 16.116 +OSV CAP CAP C CR6 0 -14.641 -14.509 15.723 +OSV CAQ CAQ C CR5 0 -8.512 -12.404 12.909 +OSV CAR CAR C CR5 0 -10.466 -13.586 12.930 +OSV CAS CAS C CR56 0 -13.024 -12.495 16.758 +OSV CAT CAT C CR56 0 -12.619 -13.226 15.611 +OSV CAU CAU C CR66 0 -8.852 -11.229 15.246 +OSV CAV CAV C CR66 0 -9.901 -10.909 16.141 +OSV CAW CAW C CR56 0 -11.070 -11.677 16.193 +OSV CAX CAX C CH1 0 -8.945 -12.489 14.371 +OSV CAY CAY C CR56 0 -10.387 -12.954 14.177 +OSV CAZ CAZ C CR56 0 -11.347 -12.701 15.269 +OSV CBA CBA C CH1 0 -15.732 -16.478 14.340 +OSV HS HS H HSH1 0 -10.349 -13.648 21.762 +OSV H6 H6 H H 0 -12.391 -6.170 19.003 +OSV H6A H6A H H 0 -10.878 -5.748 18.685 +OSV H7 H7 H H 0 -10.900 -6.771 16.650 +OSV H7A H7A H H 0 -12.315 -6.024 16.729 +OSV H8 H8 H H 0 -14.961 -8.010 16.678 +OSV H8A H8A H H 0 -14.387 -7.237 17.957 +OSV H9 H9 H H 0 -15.110 -9.980 17.781 +OSV H9A H9A H H 0 -15.603 -8.916 18.869 +OSV H10 H10 H H 0 -13.802 -8.743 21.596 +OSV H10A H10A H H 0 -13.874 -7.652 20.426 +OSV H11 H11 H H 0 -11.532 -8.731 21.629 +OSV H11A H11A H H 0 -11.916 -7.184 21.477 +OSV HS16 HS16 H HSH1 0 -9.793 -7.616 19.900 +OSV HS17 HS17 H HSH1 0 -12.770 -8.399 15.578 +OSV HS18 HS18 H HSH1 0 -14.078 -10.736 20.144 +OSV HAA HAA H H 0 -14.779 -18.235 13.841 +OSV HAAA HAAA H H 0 -14.645 -17.880 15.380 +OSV HAAB HAAB H H 0 -13.768 -17.106 14.310 +OSV HAB HAB H H 0 -16.482 -15.158 12.954 +OSV HABA HABA H H 0 -15.956 -16.499 12.292 +OSV HABB HABB H H 0 -14.924 -15.396 12.782 +OSV HAF HAF H H 0 -15.864 -13.969 17.260 +OSV HAG HAG H H 0 -14.526 -12.294 18.126 +OSV HAH HAH H H 0 -8.698 -8.352 17.583 +OSV HAI HAI H H 0 -6.975 -10.576 14.692 +OSV HAJ HAJ H H 0 -13.168 -14.739 14.345 +OSV HNAL HNAL H H 0 -9.240 -13.372 11.333 +OSV HAX HAX H H 0 -8.423 -13.202 14.810 +OSV HBA HBA H H 0 -16.606 -16.934 14.491 loop_ _chem_comp_acedrg.comp_id @@ -176,12 +175,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OSV RU N SING n 2.15 0.03 2.15 0.03 -OSV S17 RU SING n 2.3 0.01 2.3 0.01 -OSV NAM RU SING n 2.15 0.03 2.15 0.03 -OSV NAK RU SING n 2.15 0.03 2.15 0.03 -OSV RU S18 SING n 2.3 0.01 2.3 0.01 -OSV RU S16 SING n 2.3 0.01 2.3 0.01 +OSV RU N SINGLE n 2.15 0.03 2.15 0.03 +OSV S17 RU SINGLE n 2.3 0.01 2.3 0.01 +OSV NAM RU SINGLE n 2.15 0.03 2.15 0.03 +OSV NAK RU SINGLE n 2.15 0.03 2.15 0.03 +OSV RU S18 SINGLE n 2.3 0.01 2.3 0.01 +OSV RU S16 SINGLE n 2.3 0.01 2.3 0.01 OSV C N TRIPLE n 1.148 0.0167 1.148 0.0167 OSV C S SINGLE n 1.687 0.0175 1.687 0.0175 OSV C6 C7 SINGLE n 1.509 0.0128 1.509 0.0128 @@ -262,147 +261,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OSV RU N C 180.00 5.0 -OSV N C S 177.306 2.63 -OSV C S HS 100.328 3.00 -OSV C7 C6 S16 109.020 1.50 -OSV C7 C6 H6 108.963 1.50 -OSV C7 C6 H6A 108.963 1.50 -OSV S16 C6 H6 109.086 1.50 -OSV S16 C6 H6A 109.086 1.50 -OSV H6 C6 H6A 107.876 2.14 -OSV C6 C7 S17 109.020 1.50 -OSV C6 C7 H7 108.963 1.50 -OSV C6 C7 H7A 108.963 1.50 -OSV S17 C7 H7 109.086 1.50 -OSV S17 C7 H7A 109.086 1.50 -OSV H7 C7 H7A 107.876 2.14 -OSV S17 C8 C9 109.020 1.50 -OSV S17 C8 H8 109.086 1.50 -OSV S17 C8 H8A 109.086 1.50 -OSV C9 C8 H8 108.963 1.50 -OSV C9 C8 H8A 108.963 1.50 -OSV H8 C8 H8A 107.876 2.14 -OSV C8 C9 S18 109.020 1.50 -OSV C8 C9 H9 108.963 1.50 -OSV C8 C9 H9A 108.963 1.50 -OSV S18 C9 H9 109.086 1.50 -OSV S18 C9 H9A 109.086 1.50 -OSV H9 C9 H9A 107.876 2.14 -OSV S18 C10 C11 109.020 1.50 -OSV S18 C10 H10 109.086 1.50 -OSV S18 C10 H10A 109.086 1.50 -OSV C11 C10 H10 108.963 1.50 -OSV C11 C10 H10A 108.963 1.50 -OSV H10 C10 H10A 107.876 2.14 -OSV C10 C11 S16 109.020 1.50 -OSV C10 C11 H11 108.963 1.50 -OSV C10 C11 H11A 108.963 1.50 -OSV S16 C11 H11 109.086 1.50 -OSV S16 C11 H11A 109.086 1.50 -OSV H11 C11 H11A 107.876 2.14 -OSV C6 S16 C11 99.298 3.00 -OSV C6 S16 HS16 98.935 3.00 -OSV C11 S16 HS16 98.935 3.00 -OSV C7 S17 C8 99.298 3.00 -OSV C7 S17 HS17 98.935 3.00 -OSV C8 S17 HS17 98.935 3.00 -OSV C9 S18 C10 99.298 3.00 -OSV C9 S18 HS18 98.935 3.00 -OSV C10 S18 HS18 98.935 3.00 -OSV CBA CAA HAA 109.598 1.50 -OSV CBA CAA HAAA 109.598 1.50 -OSV CBA CAA HAAB 109.598 1.50 -OSV HAA CAA HAAA 109.425 1.50 -OSV HAA CAA HAAB 109.425 1.50 -OSV HAAA CAA HAAB 109.425 1.50 -OSV CBA CAB HAB 109.598 1.50 -OSV CBA CAB HABA 109.598 1.50 -OSV CBA CAB HABB 109.598 1.50 -OSV HAB CAB HABA 109.425 1.50 -OSV HAB CAB HABB 109.425 1.50 -OSV HABA CAB HABB 109.425 1.50 -OSV CAP CAF CAG 121.136 1.50 -OSV CAP CAF HAF 119.363 1.50 -OSV CAG CAF HAF 119.498 1.50 -OSV CAF CAG CAS 118.387 1.50 -OSV CAF CAG HAG 120.825 1.50 -OSV CAS CAG HAG 120.788 1.50 -OSV CAO CAH NAK 121.289 3.00 -OSV CAO CAH HAH 119.462 3.00 -OSV NAK CAH HAH 119.249 2.72 -OSV CAU CAI CAO 119.895 3.00 -OSV CAU CAI HAI 119.944 2.08 -OSV CAO CAI HAI 120.161 1.50 -OSV CAT CAJ CAP 118.564 1.50 -OSV CAT CAJ HAJ 120.643 1.50 -OSV CAP CAJ HAJ 120.793 1.50 -OSV CAH NAK CAV 119.202 3.00 -OSV CAQ NAL CAR 111.728 1.50 -OSV CAQ NAL HNAL 123.465 3.00 -OSV CAR NAL HNAL 124.807 3.00 -OSV CAW NAM CAS 106.164 1.50 -OSV CBA OAN CAP 118.427 3.00 -OSV F1 CAO CAH 120.040 3.00 -OSV F1 CAO CAI 119.932 3.00 -OSV CAH CAO CAI 120.028 3.00 -OSV CAF CAP CAJ 121.471 1.50 -OSV CAF CAP OAN 118.448 3.00 -OSV CAJ CAP OAN 120.080 3.00 -OSV OAC CAQ NAL 125.440 1.78 -OSV OAC CAQ CAX 126.555 3.00 -OSV NAL CAQ CAX 108.005 1.53 -OSV OAD CAR NAL 124.796 2.19 -OSV OAD CAR CAY 127.650 1.66 -OSV NAL CAR CAY 107.554 1.50 -OSV CAG CAS NAM 129.874 1.50 -OSV CAG CAS CAT 120.538 1.50 -OSV NAM CAS CAT 109.588 1.50 -OSV CAJ CAT CAS 119.906 1.50 -OSV CAJ CAT CAZ 133.374 3.00 -OSV CAS CAT CAZ 106.720 3.00 -OSV CAI CAU CAX 120.298 3.00 -OSV CAI CAU CAV 119.193 1.50 -OSV CAX CAU CAV 120.509 3.00 -OSV NAK CAV CAU 120.393 3.00 -OSV NAK CAV CAW 119.194 3.00 -OSV CAU CAV CAW 120.413 1.50 -OSV NAM CAW CAV 126.762 3.00 -OSV NAM CAW CAZ 109.413 1.50 -OSV CAV CAW CAZ 123.824 3.00 -OSV CAQ CAX CAU 111.197 3.00 -OSV CAQ CAX CAY 101.524 2.90 -OSV CAQ CAX HAX 109.156 3.00 -OSV CAU CAX CAY 109.139 3.00 -OSV CAU CAX HAX 108.592 2.92 -OSV CAY CAX HAX 110.284 3.00 -OSV CAR CAY CAX 109.413 3.00 -OSV CAR CAY CAZ 133.907 3.00 -OSV CAX CAY CAZ 116.679 1.50 -OSV CAT CAZ CAW 108.115 3.00 -OSV CAT CAZ CAY 130.426 3.00 -OSV CAW CAZ CAY 121.458 3.00 -OSV CAA CBA CAB 112.527 1.50 -OSV CAA CBA OAN 107.837 3.00 -OSV CAA CBA HBA 109.532 1.50 -OSV CAB CBA OAN 107.837 3.00 -OSV CAB CBA HBA 109.532 1.50 -OSV OAN CBA HBA 109.510 1.50 -OSV N RU NAM 87.224 4.469 -OSV N RU S16 92.28 2.778 -OSV N RU S17 176.53 1.74 -OSV N RU S18 92.28 2.778 -OSV N RU NAK 87.224 4.469 -OSV NAM RU S16 92.28 2.778 -OSV NAM RU S17 92.28 2.778 -OSV NAM RU S18 176.53 1.74 -OSV NAM RU NAK 87.224 4.469 -OSV S16 RU S17 88.253 0.52 -OSV S16 RU S18 88.253 0.52 -OSV S16 RU NAK 176.53 1.74 -OSV S17 RU S18 88.253 0.52 -OSV S17 RU NAK 92.28 2.778 -OSV S18 RU NAK 92.28 2.778 +OSV RU N C 180.00 5.0 +OSV RU S17 C7 109.47 5.0 +OSV RU S17 C8 109.47 5.0 +OSV RU S17 HS17 109.47 5.0 +OSV RU NAM CAW 126.9180 5.0 +OSV RU NAM CAS 126.9180 5.0 +OSV RU NAK CAH 120.3990 5.0 +OSV RU NAK CAV 120.3990 5.0 +OSV RU S18 C9 109.47 5.0 +OSV RU S18 C10 109.47 5.0 +OSV RU S18 HS18 109.47 5.0 +OSV RU S16 C6 109.47 5.0 +OSV RU S16 C11 109.47 5.0 +OSV RU S16 HS16 109.47 5.0 +OSV N C S 180.000 3.00 +OSV C S HS 100.328 3.00 +OSV C7 C6 S16 109.020 1.50 +OSV C7 C6 H6 108.963 1.50 +OSV C7 C6 H6A 108.963 1.50 +OSV S16 C6 H6 109.086 1.50 +OSV S16 C6 H6A 109.086 1.50 +OSV H6 C6 H6A 107.876 2.14 +OSV C6 C7 S17 109.020 1.50 +OSV C6 C7 H7 108.963 1.50 +OSV C6 C7 H7A 108.963 1.50 +OSV S17 C7 H7 109.086 1.50 +OSV S17 C7 H7A 109.086 1.50 +OSV H7 C7 H7A 107.876 2.14 +OSV S17 C8 C9 109.020 1.50 +OSV S17 C8 H8 109.086 1.50 +OSV S17 C8 H8A 109.086 1.50 +OSV C9 C8 H8 108.963 1.50 +OSV C9 C8 H8A 108.963 1.50 +OSV H8 C8 H8A 107.876 2.14 +OSV C8 C9 S18 109.020 1.50 +OSV C8 C9 H9 108.963 1.50 +OSV C8 C9 H9A 108.963 1.50 +OSV S18 C9 H9 109.086 1.50 +OSV S18 C9 H9A 109.086 1.50 +OSV H9 C9 H9A 107.876 2.14 +OSV S18 C10 C11 109.020 1.50 +OSV S18 C10 H10 109.086 1.50 +OSV S18 C10 H10A 109.086 1.50 +OSV C11 C10 H10 108.963 1.50 +OSV C11 C10 H10A 108.963 1.50 +OSV H10 C10 H10A 107.876 2.14 +OSV C10 C11 S16 109.020 1.50 +OSV C10 C11 H11 108.963 1.50 +OSV C10 C11 H11A 108.963 1.50 +OSV S16 C11 H11 109.086 1.50 +OSV S16 C11 H11A 109.086 1.50 +OSV H11 C11 H11A 107.876 2.14 +OSV C6 S16 C11 99.298 3.00 +OSV C6 S16 HS16 98.935 3.00 +OSV C11 S16 HS16 98.935 3.00 +OSV C7 S17 C8 99.298 3.00 +OSV C7 S17 HS17 98.935 3.00 +OSV C8 S17 HS17 98.935 3.00 +OSV C9 S18 C10 99.298 3.00 +OSV C9 S18 HS18 98.935 3.00 +OSV C10 S18 HS18 98.935 3.00 +OSV CBA CAA HAA 109.598 1.50 +OSV CBA CAA HAAA 109.598 1.50 +OSV CBA CAA HAAB 109.598 1.50 +OSV HAA CAA HAAA 109.425 1.50 +OSV HAA CAA HAAB 109.425 1.50 +OSV HAAA CAA HAAB 109.425 1.50 +OSV CBA CAB HAB 109.598 1.50 +OSV CBA CAB HABA 109.598 1.50 +OSV CBA CAB HABB 109.598 1.50 +OSV HAB CAB HABA 109.425 1.50 +OSV HAB CAB HABB 109.425 1.50 +OSV HABA CAB HABB 109.425 1.50 +OSV CAP CAF CAG 121.136 1.50 +OSV CAP CAF HAF 119.363 1.50 +OSV CAG CAF HAF 119.498 1.50 +OSV CAF CAG CAS 118.387 1.50 +OSV CAF CAG HAG 120.825 1.50 +OSV CAS CAG HAG 120.788 1.50 +OSV CAO CAH NAK 121.289 3.00 +OSV CAO CAH HAH 119.462 3.00 +OSV NAK CAH HAH 119.249 2.72 +OSV CAU CAI CAO 119.895 3.00 +OSV CAU CAI HAI 119.944 2.08 +OSV CAO CAI HAI 120.161 1.50 +OSV CAT CAJ CAP 118.564 1.50 +OSV CAT CAJ HAJ 120.643 1.50 +OSV CAP CAJ HAJ 120.793 1.50 +OSV CAH NAK CAV 119.202 3.00 +OSV CAQ NAL CAR 111.728 1.50 +OSV CAQ NAL HNAL 123.465 3.00 +OSV CAR NAL HNAL 124.807 3.00 +OSV CAW NAM CAS 106.164 1.50 +OSV CBA OAN CAP 118.427 3.00 +OSV F1 CAO CAH 120.040 3.00 +OSV F1 CAO CAI 119.932 3.00 +OSV CAH CAO CAI 120.028 3.00 +OSV CAF CAP CAJ 121.471 1.50 +OSV CAF CAP OAN 118.448 3.00 +OSV CAJ CAP OAN 120.080 3.00 +OSV OAC CAQ NAL 125.440 1.78 +OSV OAC CAQ CAX 126.555 3.00 +OSV NAL CAQ CAX 108.005 1.53 +OSV OAD CAR NAL 124.796 2.19 +OSV OAD CAR CAY 127.650 1.66 +OSV NAL CAR CAY 107.554 1.50 +OSV CAG CAS NAM 129.874 1.50 +OSV CAG CAS CAT 120.538 1.50 +OSV NAM CAS CAT 109.588 1.50 +OSV CAJ CAT CAS 119.906 1.50 +OSV CAJ CAT CAZ 133.374 3.00 +OSV CAS CAT CAZ 106.720 3.00 +OSV CAI CAU CAX 120.298 3.00 +OSV CAI CAU CAV 119.193 1.50 +OSV CAX CAU CAV 120.509 3.00 +OSV NAK CAV CAU 120.393 3.00 +OSV NAK CAV CAW 119.194 3.00 +OSV CAU CAV CAW 120.413 1.50 +OSV NAM CAW CAV 126.762 3.00 +OSV NAM CAW CAZ 109.413 1.50 +OSV CAV CAW CAZ 123.824 3.00 +OSV CAQ CAX CAU 111.197 3.00 +OSV CAQ CAX CAY 101.524 2.90 +OSV CAQ CAX HAX 109.156 3.00 +OSV CAU CAX CAY 109.139 3.00 +OSV CAU CAX HAX 108.592 2.92 +OSV CAY CAX HAX 110.284 3.00 +OSV CAR CAY CAX 109.413 3.00 +OSV CAR CAY CAZ 133.907 3.00 +OSV CAX CAY CAZ 116.679 1.50 +OSV CAT CAZ CAW 108.115 3.00 +OSV CAT CAZ CAY 130.426 3.00 +OSV CAW CAZ CAY 121.458 3.00 +OSV CAA CBA CAB 112.527 1.50 +OSV CAA CBA OAN 107.837 3.00 +OSV CAA CBA HBA 109.532 1.50 +OSV CAB CBA OAN 107.837 3.00 +OSV CAB CBA HBA 109.532 1.50 +OSV OAN CBA HBA 109.510 1.50 +OSV N RU S17 176.53 1.74 +OSV N RU NAM 87.22 4.47 +OSV N RU NAK 87.22 4.47 +OSV N RU S18 92.28 2.78 +OSV N RU S16 92.28 2.78 +OSV S17 RU NAM 92.28 2.78 +OSV S17 RU NAK 92.28 2.78 +OSV S17 RU S18 88.25 0.52 +OSV S17 RU S16 88.25 0.52 +OSV NAM RU NAK 87.22 4.47 +OSV NAM RU S18 92.28 2.78 +OSV NAM RU S16 176.53 1.74 +OSV NAK RU S18 176.53 1.74 +OSV NAK RU S16 92.28 2.78 +OSV S18 RU S16 88.25 0.52 loop_ _chem_comp_tor.comp_id @@ -414,60 +426,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OSV sp3_sp3_65 HAA CAA CBA CAB -60.000 10.0 3 -OSV sp3_sp3_73 HAB CAB CBA CAA 180.000 10.0 3 -OSV const_65 CAP CAF CAG CAS 0.000 0.0 1 -OSV const_68 HAF CAF CAG HAG 0.000 0.0 1 -OSV const_sp2_sp2_1 CAG CAF CAP CAJ 0.000 0.0 1 -OSV const_sp2_sp2_4 HAF CAF CAP OAN 0.000 0.0 1 -OSV const_17 CAF CAG CAS CAT 0.000 0.0 1 -OSV const_20 HAG CAG CAS NAM 0.000 0.0 1 -OSV sp2_sp2_69 CAO CAH NAK CAV 0.000 5.0 1 -OSV sp2_sp2_21 NAK CAH CAO CAI 0.000 5.0 1 -OSV sp2_sp2_24 HAH CAH CAO F1 0.000 5.0 1 -OSV sp2_sp2_25 CAU CAI CAO CAH 0.000 5.0 1 -OSV sp2_sp2_28 HAI CAI CAO F1 0.000 5.0 1 -OSV sp2_sp2_29 CAO CAI CAU CAV 0.000 5.0 1 -OSV sp2_sp2_32 HAI CAI CAU CAX 0.000 5.0 1 -OSV const_sp2_sp2_5 CAT CAJ CAP CAF 0.000 0.0 1 -OSV const_sp2_sp2_8 HAJ CAJ CAP OAN 0.000 0.0 1 -OSV const_sp2_sp2_9 CAP CAJ CAT CAS 0.000 0.0 1 -OSV const_12 HAJ CAJ CAT CAZ 0.000 0.0 1 -OSV sp2_sp2_37 CAU CAV NAK CAH 0.000 5.0 1 -OSV sp2_sp2_39 CAX CAQ NAL CAR 0.000 5.0 1 -OSV sp2_sp2_42 OAC CAQ NAL HNAL 0.000 5.0 1 -OSV sp2_sp2_71 CAY CAR NAL CAQ 0.000 5.0 1 -OSV sp2_sp2_74 OAD CAR NAL HNAL 0.000 5.0 1 -OSV const_75 CAT CAS NAM CAW 0.000 0.0 1 -OSV const_47 CAZ CAW NAM CAS 0.000 0.0 1 -OSV sp2_sp2_77 CAF CAP OAN CBA 180.000 5.0 2 -OSV sp3_sp3_82 CAA CBA OAN CAP 180.000 20.0 3 -OSV sp2_sp3_5 OAC CAQ CAX CAU -60.000 20.0 6 -OSV sp2_sp2_43 NAL CAR CAY CAX 0.000 5.0 1 -OSV sp2_sp2_46 OAD CAR CAY CAZ 0.000 5.0 1 -OSV const_13 CAG CAS CAT CAJ 0.000 0.0 1 -OSV const_16 NAM CAS CAT CAZ 0.000 0.0 1 -OSV const_53 CAS CAT CAZ CAW 0.000 0.0 1 -OSV const_56 CAJ CAT CAZ CAY 0.000 0.0 1 -OSV sp2_sp2_33 CAI CAU CAV NAK 0.000 5.0 1 -OSV sp2_sp2_36 CAX CAU CAV CAW 0.000 5.0 1 -OSV sp2_sp3_17 CAI CAU CAX CAQ -60.000 20.0 6 -OSV sp2_sp2_61 CAU CAV CAW CAZ 0.000 5.0 1 -OSV sp2_sp2_64 NAK CAV CAW NAM 0.000 5.0 1 -OSV const_49 NAM CAW CAZ CAT 0.000 0.0 1 -OSV const_52 CAV CAW CAZ CAY 0.000 0.0 1 -OSV sp2_sp3_7 CAR CAY CAX CAQ 0.000 20.0 6 -OSV sp2_sp2_57 CAX CAY CAZ CAW 0.000 5.0 1 -OSV sp2_sp2_60 CAR CAY CAZ CAT 0.000 5.0 1 -OSV sp3_sp3_1 S16 C6 C7 S17 180.000 10.0 3 -OSV sp3_sp3_11 C7 C6 S16 C11 -60.000 10.0 3 -OSV sp3_sp3_17 C6 C7 S17 C8 -60.000 10.0 3 -OSV sp3_sp3_22 C9 C8 S17 C7 180.000 10.0 3 -OSV sp3_sp3_28 S17 C8 C9 S18 180.000 10.0 3 -OSV sp3_sp3_38 C8 C9 S18 C10 -60.000 10.0 3 -OSV sp3_sp3_43 C11 C10 S18 C9 180.000 10.0 3 -OSV sp3_sp3_49 S18 C10 C11 S16 180.000 10.0 3 -OSV sp3_sp3_58 C10 C11 S16 C6 180.000 10.0 3 +OSV sp3_sp3_1 HAA CAA CBA CAB -60.000 10.0 3 +OSV sp3_sp3_2 HAB CAB CBA CAA 180.000 10.0 3 +OSV const_0 CAP CAF CAG CAS 0.000 0.0 1 +OSV const_1 CAG CAF CAP OAN 180.000 0.0 1 +OSV const_2 CAF CAG CAS NAM 180.000 0.0 1 +OSV sp2_sp2_1 CAO CAH NAK CAV 0.000 5.0 1 +OSV sp2_sp2_2 NAK CAH CAO F1 180.000 5.0 1 +OSV sp2_sp2_3 CAU CAI CAO F1 180.000 5.0 1 +OSV sp2_sp2_4 CAO CAI CAU CAX 180.000 5.0 1 +OSV const_3 CAT CAJ CAP OAN 180.000 0.0 1 +OSV const_4 CAP CAJ CAT CAS 0.000 0.0 1 +OSV sp2_sp2_5 CAU CAV NAK CAH 0.000 5.0 1 +OSV sp2_sp2_6 OAC CAQ NAL CAR 180.000 5.0 1 +OSV sp2_sp2_7 OAD CAR NAL CAQ 180.000 5.0 1 +OSV const_5 CAG CAS NAM CAW 180.000 0.0 1 +OSV const_6 CAV CAW NAM CAS 180.000 0.0 1 +OSV sp2_sp2_8 CAF CAP OAN CBA 180.000 5.0 2 +OSV sp2_sp3_1 CAA CBA OAN CAP 180.000 20.0 3 +OSV sp2_sp3_2 OAC CAQ CAX CAU -60.000 20.0 6 +OSV sp2_sp2_9 OAD CAR CAY CAX 180.000 5.0 1 +OSV const_7 CAG CAS CAT CAJ 0.000 0.0 1 +OSV const_8 CAJ CAT CAZ CAW 180.000 0.0 1 +OSV sp2_sp2_10 CAI CAU CAV NAK 0.000 5.0 1 +OSV sp2_sp3_3 CAI CAU CAX CAQ -60.000 20.0 6 +OSV sp2_sp2_11 NAK CAV CAW NAM 0.000 5.0 1 +OSV const_9 NAM CAW CAZ CAT 0.000 0.0 1 +OSV sp2_sp3_4 CAR CAY CAX CAQ 0.000 20.0 6 +OSV sp2_sp2_12 CAR CAY CAZ CAT 0.000 5.0 1 +OSV sp3_sp3_3 S16 C6 C7 S17 180.000 10.0 3 +OSV sp3_sp3_4 C7 C6 S16 C11 -60.000 10.0 3 +OSV sp3_sp3_5 C6 C7 S17 C8 -60.000 10.0 3 +OSV sp3_sp3_6 C9 C8 S17 C7 180.000 10.0 3 +OSV sp3_sp3_7 S17 C8 C9 S18 180.000 10.0 3 +OSV sp3_sp3_8 C8 C9 S18 C10 -60.000 10.0 3 +OSV sp3_sp3_9 C11 C10 S18 C9 180.000 10.0 3 +OSV sp3_sp3_10 S18 C10 C11 S16 180.000 10.0 3 +OSV sp3_sp3_11 C10 C11 S16 C6 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -477,17 +472,25 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -OSV chir_1 CAX CAQ CAY CAU positive -OSV chir_2 CBA OAN CAA CAB both -OSV chir_3 S16 C6 C11 HS16 both -OSV chir_4 S17 C7 C8 HS17 both -OSV chir_5 S18 C9 C10 HS18 both +OSV chir_1 S16 C6 C11 HS16 both +OSV chir_2 S17 C7 C8 HS17 both +OSV chir_3 S18 C9 C10 HS18 both +OSV chir_4 CAX CAQ CAY CAU positive +OSV chir_5 CBA OAN CAA CAB both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +OSV plan-12 RU 0.060 +OSV plan-12 NAM 0.060 +OSV plan-12 CAW 0.060 +OSV plan-12 CAS 0.060 +OSV plan-13 RU 0.060 +OSV plan-13 NAK 0.060 +OSV plan-13 CAH 0.060 +OSV plan-13 CAV 0.060 OSV plan-1 CAF 0.020 OSV plan-1 CAG 0.020 OSV plan-1 CAJ 0.020 @@ -585,14 +588,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OSV acedrg 290 "dictionary generator" -OSV acedrg_database 12 "data source" -OSV rdkit 2019.09.1 "Chemoinformatics tool" -OSV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OSV servalcat 0.4.62 'optimization tool' +OSV acedrg 311 'dictionary generator' +OSV 'acedrg_database' 12 'data source' +OSV rdkit 2019.09.1 'Chemoinformatics tool' +OSV servalcat 0.4.93 'optimization tool' +OSV metalCoord 0.1.63 'metal coordination analysis' diff --git a/o/OT1.cif b/o/OT1.cif index 6adf5db1a1..5b13e6ec7a 100644 --- a/o/OT1.cif +++ b/o/OT1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level OT1 OT1 . NON-POLYMER 47 22 . data_comp_OT1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,68 +20,68 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -OT1 IR IR IR IR 3.00 0.329 26.035 34.313 -OT1 C1 C1 C CR5 -1 0.488 27.445 32.763 -OT1 C2 C2 C CH3 0 -0.562 26.057 31.839 -OT1 C3 C3 C CH3 0 0.787 28.940 33.965 -OT1 C4 C4 C CR56 0 2.491 28.037 31.928 -OT1 C5 C5 C CR56 0 1.997 26.984 31.159 -OT1 C6 C6 C CR16 0 2.735 26.448 30.113 -OT1 C7 C7 C CR16 0 3.974 27.001 29.874 -OT1 C8 C8 C CR16 0 4.466 28.048 30.641 -OT1 C9 C9 C CR16 0 3.742 28.587 31.681 -OT1 C10 C10 C CR5 -1 2.177 25.707 35.084 -OT1 C11 C11 C CH3 0 3.449 26.495 34.922 -OT1 C12 C12 C CR5 0 1.738 24.590 34.294 -OT1 C13 C13 C CH3 0 2.419 23.985 33.096 -OT1 C14 C14 C CR5 0 0.506 24.110 34.858 -OT1 C15 C15 C CH3 0 -0.349 22.972 34.369 -OT1 C16 C16 C CR5 0 0.183 24.929 35.989 -OT1 C17 C17 C CH3 0 -1.039 24.722 36.845 -OT1 C18 C18 C CR5 0 1.219 25.913 36.133 -OT1 C19 C19 C CH3 0 1.312 26.950 37.221 -OT1 N1 N1 N NR5 0 0.760 26.645 31.622 -OT1 N2 N2 N NR5 1 1.563 28.355 32.874 -OT1 CL1 CL1 CL CL -1 -1.768 27.119 34.910 -OT1 H1 H1 H H 0 -0.897 25.800 30.967 -OT1 H2 H2 H H 0 -1.218 26.664 32.218 -OT1 H3 H3 H H 0 -0.503 25.245 32.362 -OT1 H4 H4 H H 0 1.216 29.778 34.195 -OT1 H5 H5 H H 0 0.799 28.392 34.758 -OT1 H6 H6 H H 0 -0.127 29.158 33.709 -OT1 H7 H7 H H 0 2.406 25.738 29.590 -OT1 H8 H8 H H 0 4.500 26.660 29.173 -OT1 H9 H9 H H 0 5.317 28.399 30.446 -OT1 H10 H10 H H 0 4.079 29.297 32.198 -OT1 H11 H11 H H 0 3.278 27.437 35.080 -OT1 H12 H12 H H 0 3.797 26.390 34.023 -OT1 H13 H13 H H 0 4.110 26.180 35.560 -OT1 H14 H14 H H 0 2.427 23.017 33.178 -OT1 H15 H15 H H 0 3.334 24.300 33.032 -OT1 H16 H16 H H 0 1.939 24.231 32.289 -OT1 H17 H17 H H 0 -0.482 22.330 35.086 -OT1 H18 H18 H H 0 0.075 22.524 33.622 -OT1 H19 H19 H H 0 -1.212 23.314 34.084 -OT1 H20 H20 H H 0 -1.196 25.499 37.403 -OT1 H21 H21 H H 0 -0.910 23.943 37.411 -OT1 H22 H22 H H 0 -1.819 24.582 36.284 -OT1 H23 H23 H H 0 0.427 27.165 37.555 -OT1 H24 H24 H H 0 1.715 27.762 36.874 -OT1 H25 H25 H H 0 1.855 26.609 37.950 +OT1 IR IR IR IR 3.00 0.679 25.762 34.310 +OT1 C1 C1 C CR5 -1 1.754 26.835 32.956 +OT1 C2 C2 C CH3 0 0.815 25.266 31.253 +OT1 C3 C3 C CH3 0 2.927 28.726 34.151 +OT1 C4 C4 C CR56 0 2.808 28.302 31.655 +OT1 C5 C5 C CR56 0 2.222 27.341 30.841 +OT1 C6 C6 C CR16 0 2.340 27.387 29.454 +OT1 C7 C7 C CR16 0 3.069 28.437 28.927 +OT1 C8 C8 C CR16 0 3.657 29.401 29.742 +OT1 C9 C9 C CR16 0 3.542 29.358 31.120 +OT1 C10 C10 C CR5 -1 2.099 25.014 35.532 +OT1 C11 C11 C CH3 0 3.590 25.214 35.469 +OT1 C12 C12 C CR5 0 1.417 23.967 34.831 +OT1 C13 C13 C CH3 0 2.112 22.961 33.953 +OT1 C14 C14 C CR5 0 0.013 24.064 35.143 +OT1 C15 C15 C CH3 0 -1.109 23.198 34.635 +OT1 C16 C16 C CR5 0 -0.168 25.179 36.031 +OT1 C17 C17 C CH3 0 -1.502 25.614 36.576 +OT1 C18 C18 C CR5 0 1.119 25.770 36.273 +OT1 C19 C19 C CH3 0 1.346 26.953 37.175 +OT1 N1 N1 N NR5 0 1.579 26.449 31.656 +OT1 N2 N2 N NR5 1 2.515 27.981 32.959 +OT1 CL1 CL1 CL CL -1 -0.609 27.787 34.082 +OT1 H1 H1 H H 0 0.336 25.453 30.432 +OT1 H2 H2 H H 0 0.181 25.036 31.949 +OT1 H3 H3 H H 0 1.421 24.524 31.111 +OT1 H4 H4 H H 0 3.815 29.090 34.017 +OT1 H5 H5 H H 0 2.937 28.135 34.914 +OT1 H6 H6 H H 0 2.302 29.449 34.311 +OT1 H7 H7 H H 0 1.945 26.740 28.898 +OT1 H8 H8 H H 0 3.170 28.500 27.994 +OT1 H9 H9 H H 0 4.147 30.101 29.347 +OT1 H10 H10 H H 0 3.943 30.012 31.662 +OT1 H11 H11 H H 0 3.843 26.009 35.962 +OT1 H12 H12 H H 0 3.868 25.319 34.544 +OT1 H13 H13 H H 0 4.039 24.444 35.855 +OT1 H14 H14 H H 0 1.479 22.305 33.624 +OT1 H15 H15 H H 0 2.800 22.501 34.461 +OT1 H16 H16 H H 0 2.520 23.414 33.197 +OT1 H17 H17 H H 0 -1.703 22.962 35.366 +OT1 H18 H18 H H 0 -0.754 22.382 34.249 +OT1 H19 H19 H H 0 -1.609 23.681 33.958 +OT1 H20 H20 H H 0 -1.387 26.319 37.232 +OT1 H21 H21 H H 0 -1.942 24.861 37.003 +OT1 H22 H22 H H 0 -2.058 25.940 35.850 +OT1 H23 H23 H H 0 0.700 27.649 36.971 +OT1 H24 H24 H H 0 2.239 27.308 37.047 +OT1 H25 H25 H H 0 1.239 26.681 38.100 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -OT1 C1 C[5a](N[5a]C[5a,6a]C)2{2|C<3>} -OT1 C2 C(N[5a]C[5a,6a]C[5a])(H)3 -OT1 C3 C(N[5a]C[5a,6a]C[5a])(H)3 -OT1 C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>} -OT1 C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>} -OT1 C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} -OT1 C7 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} -OT1 C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} -OT1 C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +OT1 C1 C[5](N[5]C[5,6a]C)2{2|C<3>} +OT1 C2 C(N[5]C[5,6a]C[5])(H)3 +OT1 C3 C(N[5]C[5,6a]C[5])(H)3 +OT1 C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +OT1 C5 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +OT1 C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +OT1 C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +OT1 C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +OT1 C9 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} OT1 C10 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} OT1 C11 C(C[5a]C[5a]2)(H)3 OT1 C12 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} @@ -93,19 +92,19 @@ OT1 C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} OT1 C17 C(C[5a]C[5a]2)(H)3 OT1 C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} OT1 C19 C(C[5a]C[5a]2)(H)3 -OT1 N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>} -OT1 N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>} +OT1 N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +OT1 N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} OT1 CL1 Cl -OT1 H1 H(CN[5a]HH) -OT1 H2 H(CN[5a]HH) -OT1 H3 H(CN[5a]HH) -OT1 H4 H(CN[5a]HH) -OT1 H5 H(CN[5a]HH) -OT1 H6 H(CN[5a]HH) -OT1 H7 H(C[6a]C[5a,6a]C[6a]) +OT1 H1 H(CN[5]HH) +OT1 H2 H(CN[5]HH) +OT1 H3 H(CN[5]HH) +OT1 H4 H(CN[5]HH) +OT1 H5 H(CN[5]HH) +OT1 H6 H(CN[5]HH) +OT1 H7 H(C[6a]C[5,6a]C[6a]) OT1 H8 H(C[6a]C[6a]2) OT1 H9 H(C[6a]C[6a]2) -OT1 H10 H(C[6a]C[5a,6a]C[6a]) +OT1 H10 H(C[6a]C[5,6a]C[6a]) OT1 H11 H(CC[5a]HH) OT1 H12 H(CC[5a]HH) OT1 H13 H(CC[5a]HH) @@ -132,25 +131,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -OT1 C1 IR SING n 2.02 0.02 2.02 0.02 -OT1 C10 IR SING n 2.02 0.02 2.02 0.02 -OT1 C12 IR SING n 2.02 0.02 2.02 0.02 -OT1 C14 IR SING n 2.02 0.02 2.02 0.02 -OT1 C16 IR SING n 2.02 0.02 2.02 0.02 -OT1 C18 IR SING n 2.02 0.02 2.02 0.02 -OT1 IR CL1 SING n 2.41 0.02 2.41 0.02 -OT1 C1 N1 SINGLE y 1.361 0.0200 1.361 0.0200 -OT1 C1 N2 DOUBLE y 1.361 0.0200 1.361 0.0200 -OT1 C2 N1 SINGLE n 1.455 0.0100 1.455 0.0100 -OT1 C3 N2 SINGLE n 1.455 0.0100 1.455 0.0100 -OT1 C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 -OT1 C4 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -OT1 C4 N2 SINGLE y 1.364 0.0100 1.364 0.0100 -OT1 C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -OT1 C5 N1 SINGLE y 1.364 0.0100 1.364 0.0100 -OT1 C6 C7 DOUBLE y 1.378 0.0115 1.378 0.0115 -OT1 C7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 -OT1 C8 C9 DOUBLE y 1.378 0.0115 1.378 0.0115 +OT1 C1 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C10 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C12 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C14 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C16 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 C18 IR SINGLE n 2.02 0.02 2.02 0.02 +OT1 IR CL1 SINGLE n 2.41 0.02 2.41 0.02 +OT1 C1 N1 SINGLE y 1.362 0.0200 1.362 0.0200 +OT1 C1 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +OT1 C2 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +OT1 C3 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +OT1 C4 C5 DOUBLE y 1.389 0.0102 1.389 0.0102 +OT1 C4 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +OT1 C4 N2 SINGLE y 1.364 0.0189 1.364 0.0189 +OT1 C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +OT1 C5 N1 SINGLE y 1.364 0.0189 1.364 0.0189 +OT1 C6 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 +OT1 C7 C8 SINGLE y 1.394 0.0142 1.394 0.0142 +OT1 C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 OT1 C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 OT1 C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 OT1 C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 @@ -161,16 +160,16 @@ OT1 C14 C16 SINGLE y 1.404 0.0200 1.404 0.0200 OT1 C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 OT1 C16 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 OT1 C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 -OT1 C2 H1 SINGLE n 1.092 0.0100 0.969 0.0168 -OT1 C2 H2 SINGLE n 1.092 0.0100 0.969 0.0168 -OT1 C2 H3 SINGLE n 1.092 0.0100 0.969 0.0168 -OT1 C3 H4 SINGLE n 1.092 0.0100 0.969 0.0168 -OT1 C3 H5 SINGLE n 1.092 0.0100 0.969 0.0168 -OT1 C3 H6 SINGLE n 1.092 0.0100 0.969 0.0168 -OT1 C6 H7 SINGLE n 1.085 0.0150 0.941 0.0169 -OT1 C7 H8 SINGLE n 1.085 0.0150 0.941 0.0176 -OT1 C8 H9 SINGLE n 1.085 0.0150 0.941 0.0176 -OT1 C9 H10 SINGLE n 1.085 0.0150 0.941 0.0169 +OT1 C2 H1 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C2 H2 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C2 H3 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C3 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C3 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C3 H6 SINGLE n 1.092 0.0100 0.969 0.0150 +OT1 C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 +OT1 C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 +OT1 C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 +OT1 C9 H10 SINGLE n 1.085 0.0150 0.940 0.0114 OT1 C11 H11 SINGLE n 1.092 0.0100 0.971 0.0135 OT1 C11 H12 SINGLE n 1.092 0.0100 0.971 0.0135 OT1 C11 H13 SINGLE n 1.092 0.0100 0.971 0.0135 @@ -194,109 +193,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -OT1 N1 C1 N2 108.191 3.00 -OT1 N1 C2 H1 109.520 2.34 -OT1 N1 C2 H2 109.520 2.34 -OT1 N1 C2 H3 109.520 2.34 -OT1 H1 C2 H2 109.437 2.37 -OT1 H1 C2 H3 109.437 2.37 -OT1 H2 C2 H3 109.437 2.37 -OT1 N2 C3 H4 109.520 2.34 -OT1 N2 C3 H5 109.520 2.34 -OT1 N2 C3 H6 109.520 2.34 -OT1 H4 C3 H5 109.437 2.37 -OT1 H4 C3 H6 109.437 2.37 -OT1 H5 C3 H6 109.437 2.37 -OT1 C5 C4 C9 121.491 1.50 -OT1 C5 C4 N2 107.713 1.50 -OT1 C9 C4 N2 130.796 2.16 -OT1 C4 C5 C6 121.491 1.50 -OT1 C4 C5 N1 107.713 1.50 -OT1 C6 C5 N1 130.796 2.16 -OT1 C5 C6 C7 116.822 1.50 -OT1 C5 C6 H7 121.698 1.50 -OT1 C7 C6 H7 121.480 1.50 -OT1 C6 C7 C8 121.686 1.50 -OT1 C6 C7 H8 119.098 1.50 -OT1 C8 C7 H8 119.216 1.50 -OT1 C7 C8 C9 121.686 1.50 -OT1 C7 C8 H9 119.216 1.50 -OT1 C9 C8 H9 119.098 1.50 -OT1 C4 C9 C8 116.822 1.50 -OT1 C4 C9 H10 121.698 1.50 -OT1 C8 C9 H10 121.480 1.50 -OT1 C11 C10 C12 126.000 3.00 -OT1 C11 C10 C18 126.000 3.00 -OT1 C12 C10 C18 108.000 1.50 -OT1 C10 C11 H11 109.590 1.50 -OT1 C10 C11 H12 109.590 1.50 -OT1 C10 C11 H13 109.590 1.50 -OT1 H11 C11 H12 109.322 1.87 -OT1 H11 C11 H13 109.322 1.87 -OT1 H12 C11 H13 109.322 1.87 -OT1 C10 C12 C13 126.000 3.00 -OT1 C10 C12 C14 108.000 1.50 -OT1 C13 C12 C14 126.000 3.00 -OT1 C12 C13 H14 109.590 1.50 -OT1 C12 C13 H15 109.590 1.50 -OT1 C12 C13 H16 109.590 1.50 -OT1 H14 C13 H15 109.322 1.87 -OT1 H14 C13 H16 109.322 1.87 -OT1 H15 C13 H16 109.322 1.87 -OT1 C12 C14 C15 126.000 3.00 -OT1 C12 C14 C16 108.000 1.50 -OT1 C15 C14 C16 126.000 3.00 -OT1 C14 C15 H17 109.590 1.50 -OT1 C14 C15 H18 109.590 1.50 -OT1 C14 C15 H19 109.590 1.50 -OT1 H17 C15 H18 109.322 1.87 -OT1 H17 C15 H19 109.322 1.87 -OT1 H18 C15 H19 109.322 1.87 -OT1 C14 C16 C17 126.000 3.00 -OT1 C14 C16 C18 108.000 1.50 -OT1 C17 C16 C18 126.000 3.00 -OT1 C16 C17 H20 109.590 1.50 -OT1 C16 C17 H21 109.590 1.50 -OT1 C16 C17 H22 109.590 1.50 -OT1 H20 C17 H21 109.322 1.87 -OT1 H20 C17 H22 109.322 1.87 -OT1 H21 C17 H22 109.322 1.87 -OT1 C10 C18 C16 108.000 1.50 -OT1 C10 C18 C19 126.000 3.00 -OT1 C16 C18 C19 126.000 3.00 -OT1 C18 C19 H23 109.590 1.50 -OT1 C18 C19 H24 109.590 1.50 -OT1 C18 C19 H25 109.590 1.50 -OT1 H23 C19 H24 109.322 1.87 -OT1 H23 C19 H25 109.322 1.87 -OT1 H24 C19 H25 109.322 1.87 -OT1 C1 N1 C2 61.575 3.00 -OT1 C1 N1 C5 108.191 3.00 -OT1 C2 N1 C5 190.234 1.55 -OT1 C1 N2 C3 61.575 3.00 -OT1 C1 N2 C4 108.191 3.00 -OT1 C3 N2 C4 190.234 1.55 -OT1 C14 IR C10 84.52 5.0 -OT1 C14 IR C12 49.116 5.0 -OT1 C14 IR C16 49.119 5.0 -OT1 C14 IR C18 84.521 5.0 -OT1 C14 IR CL1 123.523 5.0 -OT1 C14 IR C1 154.756 5.0 -OT1 C10 IR C12 49.119 5.0 -OT1 C10 IR C16 84.52 5.0 -OT1 C10 IR C18 49.119 5.0 -OT1 C10 IR CL1 138.591 5.0 -OT1 C10 IR C1 90.0 5.0 -OT1 C12 IR C16 84.521 5.0 -OT1 C12 IR C18 84.523 5.0 -OT1 C12 IR CL1 171.521 5.0 -OT1 C12 IR C1 110.212 5.0 -OT1 C16 IR C18 49.116 5.0 -OT1 C16 IR CL1 92.478 5.0 -OT1 C16 IR C1 154.756 5.0 -OT1 C18 IR CL1 99.522 5.0 -OT1 C18 IR C1 110.212 5.0 -OT1 CL1 IR C1 75.522 5.0 +OT1 IR C1 N1 126.0405 5.0 +OT1 IR C1 N2 126.0405 5.0 +OT1 N1 C1 N2 107.919 3.00 +OT1 N1 C2 H1 109.437 1.50 +OT1 N1 C2 H2 109.437 1.50 +OT1 N1 C2 H3 109.437 1.50 +OT1 H1 C2 H2 109.440 1.50 +OT1 H1 C2 H3 109.440 1.50 +OT1 H2 C2 H3 109.440 1.50 +OT1 N2 C3 H4 109.437 1.50 +OT1 N2 C3 H5 109.437 1.50 +OT1 N2 C3 H6 109.437 1.50 +OT1 H4 C3 H5 109.440 1.50 +OT1 H4 C3 H6 109.440 1.50 +OT1 H5 C3 H6 109.440 1.50 +OT1 C5 C4 C9 121.734 1.50 +OT1 C5 C4 N2 108.121 3.00 +OT1 C9 C4 N2 130.144 3.00 +OT1 C4 C5 C6 121.734 1.50 +OT1 C4 C5 N1 108.121 3.00 +OT1 C6 C5 N1 130.144 3.00 +OT1 C5 C6 C7 116.544 1.50 +OT1 C5 C6 H7 121.842 1.50 +OT1 C7 C6 H7 121.614 1.50 +OT1 C6 C7 C8 121.722 1.50 +OT1 C6 C7 H8 118.985 1.50 +OT1 C8 C7 H8 119.293 1.50 +OT1 C7 C8 C9 121.722 1.50 +OT1 C7 C8 H9 119.293 1.50 +OT1 C9 C8 H9 118.985 1.50 +OT1 C4 C9 C8 116.544 1.50 +OT1 C4 C9 H10 121.842 1.50 +OT1 C8 C9 H10 121.614 1.50 +OT1 C11 C10 C12 126.000 3.00 +OT1 C11 C10 C18 126.000 3.00 +OT1 C12 C10 C18 108.000 1.50 +OT1 C10 C11 H11 109.590 1.50 +OT1 C10 C11 H12 109.590 1.50 +OT1 C10 C11 H13 109.590 1.50 +OT1 H11 C11 H12 109.322 1.87 +OT1 H11 C11 H13 109.322 1.87 +OT1 H12 C11 H13 109.322 1.87 +OT1 C10 C12 C13 126.000 3.00 +OT1 C10 C12 C14 108.000 1.50 +OT1 C13 C12 C14 126.000 3.00 +OT1 C12 C13 H14 109.590 1.50 +OT1 C12 C13 H15 109.590 1.50 +OT1 C12 C13 H16 109.590 1.50 +OT1 H14 C13 H15 109.322 1.87 +OT1 H14 C13 H16 109.322 1.87 +OT1 H15 C13 H16 109.322 1.87 +OT1 C12 C14 C15 126.000 3.00 +OT1 C12 C14 C16 108.000 1.50 +OT1 C15 C14 C16 126.000 3.00 +OT1 C14 C15 H17 109.590 1.50 +OT1 C14 C15 H18 109.590 1.50 +OT1 C14 C15 H19 109.590 1.50 +OT1 H17 C15 H18 109.322 1.87 +OT1 H17 C15 H19 109.322 1.87 +OT1 H18 C15 H19 109.322 1.87 +OT1 C14 C16 C17 126.000 3.00 +OT1 C14 C16 C18 108.000 1.50 +OT1 C17 C16 C18 126.000 3.00 +OT1 C16 C17 H20 109.590 1.50 +OT1 C16 C17 H21 109.590 1.50 +OT1 C16 C17 H22 109.590 1.50 +OT1 H20 C17 H21 109.322 1.87 +OT1 H20 C17 H22 109.322 1.87 +OT1 H21 C17 H22 109.322 1.87 +OT1 C10 C18 C16 108.000 1.50 +OT1 C10 C18 C19 126.000 3.00 +OT1 C16 C18 C19 126.000 3.00 +OT1 C18 C19 H23 109.590 1.50 +OT1 C18 C19 H24 109.590 1.50 +OT1 C18 C19 H25 109.590 1.50 +OT1 H23 C19 H24 109.322 1.87 +OT1 H23 C19 H25 109.322 1.87 +OT1 H24 C19 H25 109.322 1.87 +OT1 C1 N1 C2 124.858 3.00 +OT1 C1 N1 C5 107.919 3.00 +OT1 C2 N1 C5 127.223 2.32 +OT1 C1 N2 C3 124.858 3.00 +OT1 C1 N2 C4 107.919 3.00 +OT1 C3 N2 C4 127.223 2.32 +OT1 C14 IR C10 84.52 5.0 +OT1 C14 IR C12 49.12 5.0 +OT1 C14 IR C16 49.12 5.0 +OT1 C14 IR C18 84.52 5.0 +OT1 C14 IR CL1 123.52 5.0 +OT1 C14 IR C1 154.76 5.0 +OT1 C10 IR C12 49.12 5.0 +OT1 C10 IR C16 84.52 5.0 +OT1 C10 IR C18 49.12 5.0 +OT1 C10 IR CL1 138.59 5.0 +OT1 C10 IR C1 90.0 5.0 +OT1 C12 IR C16 84.52 5.0 +OT1 C12 IR C18 84.52 5.0 +OT1 C12 IR CL1 171.52 5.0 +OT1 C12 IR C1 110.21 5.0 +OT1 C16 IR C18 49.12 5.0 +OT1 C16 IR CL1 92.48 5.0 +OT1 C16 IR C1 154.76 5.0 +OT1 C18 IR CL1 99.52 5.0 +OT1 C18 IR C1 110.21 5.0 +OT1 CL1 IR C1 75.52 5.0 loop_ _chem_comp_tor.comp_id @@ -308,47 +309,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -OT1 const_17 N2 C1 N1 C5 0.000 0.0 1 -OT1 const_47 N1 C1 N2 C4 0.000 0.0 1 -OT1 sp2_sp3_19 C10 C12 C13 H14 150.000 20.0 6 -OT1 const_sp2_sp2_5 C10 C12 C14 C16 0.000 0.0 1 -OT1 const_sp2_sp2_8 C13 C12 C14 C15 0.000 0.0 1 -OT1 sp2_sp3_25 C12 C14 C15 H17 150.000 20.0 6 -OT1 const_sp2_sp2_9 C12 C14 C16 C18 0.000 0.0 1 -OT1 const_12 C15 C14 C16 C17 0.000 0.0 1 -OT1 sp2_sp3_31 C14 C16 C17 H20 150.000 20.0 6 -OT1 const_13 C14 C16 C18 C10 0.000 0.0 1 -OT1 const_16 C17 C16 C18 C19 0.000 0.0 1 -OT1 sp2_sp3_37 C10 C18 C19 H23 150.000 20.0 6 -OT1 sp2_sp3_1 C1 N1 C2 H1 150.000 20.0 6 -OT1 sp2_sp3_7 C1 N2 C3 H4 150.000 20.0 6 -OT1 const_27 C5 C4 N2 C1 0.000 0.0 1 -OT1 const_30 C9 C4 N2 C3 0.000 0.0 1 -OT1 const_23 C9 C4 C5 C6 0.000 0.0 1 -OT1 const_26 N2 C4 C5 N1 0.000 0.0 1 -OT1 const_49 C5 C4 C9 C8 0.000 0.0 1 -OT1 const_52 N2 C4 C9 H10 0.000 0.0 1 -OT1 const_19 C4 C5 N1 C1 0.000 0.0 1 -OT1 const_22 C6 C5 N1 C2 0.000 0.0 1 -OT1 const_31 C4 C5 C6 C7 0.000 0.0 1 -OT1 const_34 N1 C5 C6 H7 0.000 0.0 1 -OT1 const_35 C5 C6 C7 C8 0.000 0.0 1 -OT1 const_38 H7 C6 C7 H8 0.000 0.0 1 -OT1 const_39 C6 C7 C8 C9 0.000 0.0 1 -OT1 const_42 H8 C7 C8 H9 0.000 0.0 1 -OT1 const_43 C7 C8 C9 C4 0.000 0.0 1 -OT1 const_46 H9 C8 C9 H10 0.000 0.0 1 -OT1 sp2_sp3_13 C12 C10 C11 H11 150.000 20.0 6 -OT1 const_sp2_sp2_1 C18 C10 C12 C14 0.000 0.0 1 -OT1 const_sp2_sp2_4 C11 C10 C12 C13 0.000 0.0 1 -OT1 const_53 C12 C10 C18 C16 0.000 0.0 1 -OT1 const_56 C11 C10 C18 C19 0.000 0.0 1 +OT1 const_0 N2 C1 N1 C2 180.000 0.0 1 +OT1 const_1 N1 C1 N2 C3 180.000 0.0 1 +OT1 sp2_sp3_1 C10 C12 C13 H14 150.000 20.0 6 +OT1 const_2 C13 C12 C14 C15 0.000 0.0 1 +OT1 sp2_sp3_2 C12 C14 C15 H17 150.000 20.0 6 +OT1 const_3 C15 C14 C16 C17 0.000 0.0 1 +OT1 sp2_sp3_3 C14 C16 C17 H20 150.000 20.0 6 +OT1 const_4 C17 C16 C18 C19 0.000 0.0 1 +OT1 sp2_sp3_4 C10 C18 C19 H23 150.000 20.0 6 +OT1 sp2_sp3_5 C1 N1 C2 H1 150.000 20.0 6 +OT1 sp2_sp3_6 C1 N2 C3 H4 150.000 20.0 6 +OT1 const_5 C5 C4 N2 C3 180.000 0.0 1 +OT1 const_6 C9 C4 C5 C6 0.000 0.0 1 +OT1 const_7 C5 C4 C9 C8 0.000 0.0 1 +OT1 const_8 C4 C5 N1 C2 180.000 0.0 1 +OT1 const_9 C4 C5 C6 C7 0.000 0.0 1 +OT1 const_10 C5 C6 C7 C8 0.000 0.0 1 +OT1 const_11 C6 C7 C8 C9 0.000 0.0 1 +OT1 const_12 C7 C8 C9 C4 0.000 0.0 1 +OT1 sp2_sp3_7 C12 C10 C11 H11 150.000 20.0 6 +OT1 const_13 C11 C10 C12 C13 0.000 0.0 1 +OT1 const_14 C11 C10 C18 C19 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +OT1 plan-4 IR 0.060 +OT1 plan-4 C1 0.060 +OT1 plan-4 N1 0.060 +OT1 plan-4 N2 0.060 OT1 plan-1 C1 0.020 OT1 plan-1 C2 0.020 OT1 plan-1 C3 0.020 @@ -386,11 +378,11 @@ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -OT1 ring-1 C1 YES -OT1 ring-1 C4 YES -OT1 ring-1 C5 YES -OT1 ring-1 N1 YES -OT1 ring-1 N2 YES +OT1 ring-1 C1 NO +OT1 ring-1 C4 NO +OT1 ring-1 C5 NO +OT1 ring-1 N1 NO +OT1 ring-1 N2 NO OT1 ring-2 C10 YES OT1 ring-2 C12 YES OT1 ring-2 C14 YES @@ -408,14 +400,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -OT1 acedrg 290 "dictionary generator" -OT1 acedrg_database 12 "data source" -OT1 rdkit 2019.09.1 "Chemoinformatics tool" -OT1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -OT1 servalcat 0.4.62 'optimization tool' +OT1 acedrg 311 'dictionary generator' +OT1 'acedrg_database' 12 'data source' +OT1 rdkit 2019.09.1 'Chemoinformatics tool' +OT1 servalcat 0.4.93 'optimization tool' +OT1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/P3C.cif b/p/P3C.cif index ef201dd1f0..83238c6d0a 100644 --- a/p/P3C.cif +++ b/p/P3C.cif @@ -13,16 +13,17 @@ data_comp_P3C loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P3C PT PT PT -1.00 52.3960 16.5280 23.2470 -P3C CL1 CL CL -1.00 54.5320 16.1840 23.2000 -P3C CL2 CL CL -1.00 52.3420 16.1270 21.3430 -P3C CL3 CL CL -1.00 50.0590 16.6680 23.0800 +P3C PT PT PT PT -1.00 52.350 16.608 23.320 +P3C CL1 CL1 CL CL -1.00 54.632 16.152 23.425 +P3C CL2 CL2 CL CL -1.00 52.239 15.573 21.235 +P3C CL3 CL3 CL CL -1.00 50.067 17.064 23.215 loop_ _chem_comp_bond.comp_id @@ -33,16 +34,28 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P3C PT CL1 SING 2.590 0.04 2.590 0.04 -P3C PT CL2 SING 2.590 0.04 2.590 0.04 -P3C PT CL3 SING 2.590 0.04 2.590 0.04 +P3C PT CL1 SING 2.33 0.04 2.33 0.04 +P3C PT CL2 SING 2.33 0.04 2.33 0.04 +P3C PT CL3 SING 2.33 0.04 2.33 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -P3C acedrg 300 "dictionary generator" -P3C acedrg_database 12 "data source" -P3C rdkit 2019.09.1 "Chemoinformatics tool" -P3C servalcat 0.4.92 'optimization tool' +P3C acedrg 311 'dictionary generator' +P3C 'acedrg_database' 12 'data source' +P3C rdkit 2019.09.1 'Chemoinformatics tool' +P3C metalCoord 0.1.63 'metal coordination analysis' +P3C servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +P3C CL1 PT CL2 90.0 5.0 +P3C CL1 PT CL3 180.0 5.0 +P3C CL2 PT CL3 90.0 5.0 diff --git a/p/P4J.cif b/p/P4J.cif index e97854e890..51399aed73 100644 --- a/p/P4J.cif +++ b/p/P4J.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level P4J P4J . NON-POLYMER 41 32 . data_comp_P4J - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,53 +20,53 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P4J V01 V01 V V 7.00 -9.094 52.014 -33.029 -P4J V02 V02 V V 7.00 -4.020 51.227 -28.988 -P4J V03 V03 V V 8.00 -5.756 53.128 -27.345 -P4J V04 V04 V V 8.00 -5.653 51.680 -24.646 -P4J V05 V05 V V 7.00 -0.929 51.081 -32.477 -P4J V06 V06 V V 8.00 -10.992 53.458 -31.551 -P4J C01 C01 C CH1 0 -4.426 50.053 -33.542 -P4J C02 C02 C CH1 0 -3.517 50.948 -32.703 -P4J C03 C03 C CH1 0 -4.410 51.369 -31.549 -P4J C04 C04 C CR15 0 -4.734 51.220 -35.771 -P4J C05 C05 C CH1 0 -5.816 51.447 -32.209 -P4J C06 C06 C CR15 0 -4.333 50.929 -37.035 -P4J C07 C07 C CH2 0 -7.079 51.287 -31.430 -P4J C08 C08 C CR15 0 -3.594 49.348 -35.807 -P4J N02 N02 N NRD5 0 -3.620 49.760 -37.056 -P4J N03 N03 N NR5 0 -4.259 50.203 -34.978 -P4J O01 O01 O OC -1 -2.339 50.244 -32.317 -P4J O02 O02 O OC -1 -4.365 50.504 -30.428 -P4J O03 O03 O O2 0 -5.750 50.386 -33.189 -P4J O04 O04 O OC -1 -8.037 52.297 -31.795 -P4J O05 O05 O O -2 -8.317 52.115 -34.461 -P4J O06 O06 O O -2 -9.777 50.535 -32.885 -P4J O07 O07 O O -2 -10.269 53.143 -32.980 -P4J O08 O08 O O -2 -2.530 51.899 -29.040 -P4J O09 O09 O O -2 -4.052 50.101 -27.809 -P4J O10 O10 O O -2 -5.130 52.381 -28.652 -P4J O11 O11 O O -2 -4.690 54.225 -26.783 -P4J O12 O12 O O -2 -7.142 53.880 -27.761 -P4J O13 O13 O O -2 -6.064 52.025 -26.185 -P4J O14 O14 O O -2 -4.450 52.671 -24.169 -P4J O15 O15 O O -2 -6.946 51.891 -23.677 -P4J O16 O16 O O -2 -5.150 50.132 -24.552 -P4J O17 O17 O O -2 -0.669 51.442 -34.050 -P4J O18 O18 O O -2 0.300 50.159 -31.934 -P4J O19 O19 O O -2 -0.985 52.462 -31.600 -P4J O20 O20 O O -2 -12.576 53.752 -31.798 -P4J O21 O21 O O -2 -10.827 52.173 -30.561 -P4J O22 O22 O O -2 -10.298 54.763 -30.866 -P4J H1 H1 H H 0 -4.258 49.114 -33.302 -P4J H2 H2 H H 0 -3.221 51.726 -33.221 -P4J H3 H3 H H 0 -4.134 52.235 -31.188 -P4J H9 H9 H H 0 -5.240 51.971 -35.484 -P4J H4 H4 H H 0 -5.890 52.315 -32.682 -P4J H5 H5 H H 0 -4.519 51.458 -37.788 -P4J H6 H6 H H 0 -6.891 51.375 -30.462 -P4J H7 H7 H H 0 -7.463 50.390 -31.596 -P4J H8 H8 H H 0 -3.167 48.558 -35.516 +P4J V01 V01 V V 7.00 -9.179 52.073 -33.006 +P4J V05 V05 V V 7.00 -1.094 51.258 -32.109 +P4J V06 V06 V V 8.00 -10.301 53.137 -30.757 +P4J V02 V02 V V 7.00 -3.963 52.150 -29.003 +P4J V03 V03 V V 8.00 -5.610 53.160 -26.954 +P4J V04 V04 V V 8.00 -5.943 51.348 -24.940 +P4J C01 C01 C CH1 0 -4.478 50.337 -33.540 +P4J C02 C02 C CH1 0 -3.641 51.260 -32.656 +P4J C03 C03 C CH1 0 -4.619 51.858 -31.651 +P4J C04 C04 C CR15 0 -3.919 51.300 -35.829 +P4J C05 C05 C CH1 0 -6.021 51.656 -32.310 +P4J C06 C06 C CR15 0 -3.559 50.729 -37.007 +P4J C07 C07 C CH2 0 -7.154 51.067 -31.544 +P4J C08 C08 C CR15 0 -3.831 49.120 -35.635 +P4J N02 N02 N NRD5 0 -3.507 49.367 -36.886 +P4J N03 N03 N NR5 0 -4.081 50.266 -34.938 +P4J O01 O01 O OC -1 -2.566 50.521 -32.077 +P4J O02 O02 O OC -1 -4.533 51.323 -30.338 +P4J O03 O03 O O2 0 -5.794 50.833 -33.477 +P4J O04 O04 O OC -1 -8.285 50.821 -32.399 +P4J O05 O05 O O -1 -8.544 52.564 -34.427 +P4J O06 O06 O O -1 -10.701 51.551 -33.271 +P4J O07 O07 O O -2 -9.215 53.341 -31.963 +P4J O08 O08 O O -1 -3.841 53.768 -29.263 +P4J O09 O09 O O -1 -2.487 51.572 -28.624 +P4J O10 O10 O O -2 -4.979 51.861 -27.740 +P4J O11 O11 O O -1 -4.409 54.089 -26.351 +P4J O12 O12 O O -1 -6.523 54.041 -27.982 +P4J O13 O13 O O -2 -6.555 52.646 -25.722 +P4J O14 O14 O O -1 -4.323 51.490 -24.811 +P4J O15 O15 O O -1 -6.596 51.261 -23.449 +P4J O16 O16 O O -1 -6.307 49.991 -25.767 +P4J O17 O17 O O -1 -0.618 51.491 -33.655 +P4J O18 O18 O O -1 -0.007 50.305 -31.357 +P4J O19 O19 O O -1 -1.165 52.698 -31.336 +P4J O20 O20 O O -1 -11.788 53.550 -31.284 +P4J O21 O21 O O -1 -10.306 51.579 -30.274 +P4J O22 O22 O O -1 -9.892 54.089 -29.500 +P4J H1 H1 H H 0 -4.460 49.430 -33.159 +P4J H2 H2 H H 0 -3.230 51.974 -33.186 +P4J H3 H3 H H 0 -4.434 52.808 -31.538 +P4J H9 H9 H H 0 -4.021 52.226 -35.645 +P4J H4 H4 H H 0 -6.350 52.539 -32.606 +P4J H5 H5 H H 0 -3.375 51.205 -37.796 +P4J H6 H6 H H 0 -7.417 51.688 -30.820 +P4J H7 H7 H H 0 -6.865 50.211 -31.139 +P4J H8 H8 H H 0 -3.878 48.255 -35.260 loop_ _chem_comp_acedrg.comp_id @@ -125,30 +124,30 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P4J O05 V01 SING n 1.63 0.04 1.63 0.04 -P4J O17 V05 SING n 1.63 0.04 1.63 0.04 -P4J O06 V01 SING n 1.63 0.04 1.63 0.04 -P4J V01 O07 SING n 1.63 0.04 1.63 0.04 -P4J V01 O04 SING n 1.63 0.04 1.63 0.04 -P4J O18 V05 SING n 1.63 0.04 1.63 0.04 -P4J V05 O01 SING n 1.63 0.04 1.63 0.04 -P4J V05 O19 SING n 1.63 0.04 1.63 0.04 -P4J O07 V06 SING n 1.63 0.04 1.63 0.04 -P4J O20 V06 SING n 1.63 0.04 1.63 0.04 -P4J V06 O22 SING n 1.63 0.04 1.63 0.04 -P4J V06 O21 SING n 1.63 0.04 1.63 0.04 -P4J O02 V02 SING n 1.63 0.04 1.63 0.04 -P4J O08 V02 SING n 1.63 0.04 1.63 0.04 -P4J V02 O09 SING n 1.63 0.04 1.63 0.04 -P4J V02 O10 SING n 1.63 0.04 1.63 0.04 -P4J O12 V03 SING n 1.63 0.04 1.63 0.04 -P4J O10 V03 SING n 1.63 0.04 1.63 0.04 -P4J V03 O11 SING n 1.63 0.04 1.63 0.04 -P4J V03 O13 SING n 1.63 0.04 1.63 0.04 -P4J O13 V04 SING n 1.63 0.04 1.63 0.04 -P4J O16 V04 SING n 1.63 0.04 1.63 0.04 -P4J O14 V04 SING n 1.63 0.04 1.63 0.04 -P4J V04 O15 SING n 1.63 0.04 1.63 0.04 +P4J O05 V01 SINGLE n 1.63 0.04 1.63 0.04 +P4J O17 V05 SINGLE n 1.63 0.04 1.63 0.04 +P4J O06 V01 SINGLE n 1.63 0.04 1.63 0.04 +P4J V01 O07 SINGLE n 1.63 0.04 1.63 0.04 +P4J V01 O04 SINGLE n 1.63 0.04 1.63 0.04 +P4J O18 V05 SINGLE n 1.63 0.04 1.63 0.04 +P4J V05 O01 SINGLE n 1.63 0.04 1.63 0.04 +P4J V05 O19 SINGLE n 1.63 0.04 1.63 0.04 +P4J O07 V06 SINGLE n 1.63 0.04 1.63 0.04 +P4J O20 V06 SINGLE n 1.63 0.04 1.63 0.04 +P4J V06 O22 SINGLE n 1.63 0.04 1.63 0.04 +P4J V06 O21 SINGLE n 1.63 0.04 1.63 0.04 +P4J O02 V02 SINGLE n 1.63 0.04 1.63 0.04 +P4J O08 V02 SINGLE n 1.63 0.04 1.63 0.04 +P4J V02 O09 SINGLE n 1.63 0.04 1.63 0.04 +P4J V02 O10 SINGLE n 1.63 0.04 1.63 0.04 +P4J O12 V03 SINGLE n 1.63 0.04 1.63 0.04 +P4J O10 V03 SINGLE n 1.63 0.04 1.63 0.04 +P4J V03 O11 SINGLE n 1.63 0.04 1.63 0.04 +P4J V03 O13 SINGLE n 1.63 0.04 1.63 0.04 +P4J O13 V04 SINGLE n 1.63 0.04 1.63 0.04 +P4J O16 V04 SINGLE n 1.63 0.04 1.63 0.04 +P4J O14 V04 SINGLE n 1.63 0.04 1.63 0.04 +P4J V04 O15 SINGLE n 1.63 0.04 1.63 0.04 P4J C06 N02 SINGLE y 1.369 0.0200 1.369 0.0200 P4J C04 C06 DOUBLE y 1.359 0.0100 1.359 0.0100 P4J C08 N02 DOUBLE y 1.314 0.0100 1.314 0.0100 @@ -181,9 +180,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +P4J V01 O07 V06 109.47 5.0 P4J V01 O04 C07 109.47 5.0 P4J V05 O01 C02 109.47 5.0 P4J V02 O02 C03 109.47 5.0 +P4J V02 O10 V03 109.47 5.0 +P4J V03 O13 V04 109.47 5.0 P4J N03 C01 O03 109.196 2.19 P4J N03 C01 C02 114.548 1.50 P4J N03 C01 H1 109.029 1.50 @@ -228,42 +230,42 @@ P4J C04 N03 C08 106.692 1.50 P4J C04 N03 C01 126.272 3.00 P4J C08 N03 C01 127.035 3.00 P4J C01 O03 C05 109.526 3.00 -P4J O04 V01 O06 109.435 2.647 -P4J O04 V01 O05 109.435 2.647 -P4J O04 V01 O07 109.435 2.647 -P4J O06 V01 O05 109.435 2.647 -P4J O06 V01 O07 109.435 2.647 -P4J O05 V01 O07 109.435 2.647 -P4J O02 V02 O09 109.435 2.647 -P4J O02 V02 O08 109.435 2.647 -P4J O02 V02 O10 109.435 2.647 -P4J O09 V02 O08 109.435 2.647 -P4J O09 V02 O10 109.435 2.647 -P4J O08 V02 O10 109.435 2.647 -P4J O13 V03 O10 109.435 2.647 -P4J O13 V03 O11 109.435 2.647 -P4J O13 V03 O12 109.435 2.647 -P4J O10 V03 O11 109.435 2.647 -P4J O10 V03 O12 109.435 2.647 -P4J O11 V03 O12 109.435 2.647 -P4J O16 V04 O13 109.435 2.647 -P4J O16 V04 O15 109.435 2.647 -P4J O16 V04 O14 109.435 2.647 -P4J O13 V04 O15 109.435 2.647 -P4J O13 V04 O14 109.435 2.647 -P4J O15 V04 O14 109.435 2.647 -P4J O01 V05 O18 109.435 2.647 -P4J O01 V05 O17 109.435 2.647 -P4J O01 V05 O19 109.435 2.647 -P4J O18 V05 O17 109.435 2.647 -P4J O18 V05 O19 109.435 2.647 -P4J O17 V05 O19 109.435 2.647 -P4J O20 V06 O07 109.435 2.647 -P4J O20 V06 O22 109.435 2.647 -P4J O20 V06 O21 109.435 2.647 -P4J O07 V06 O22 109.435 2.647 -P4J O07 V06 O21 109.435 2.647 -P4J O22 V06 O21 109.435 2.647 +P4J O05 V01 O06 109.44 2.65 +P4J O05 V01 O07 109.44 2.65 +P4J O05 V01 O04 109.44 2.65 +P4J O06 V01 O07 109.44 2.65 +P4J O06 V01 O04 109.44 2.65 +P4J O07 V01 O04 109.44 2.65 +P4J O02 V02 O08 109.44 2.65 +P4J O02 V02 O09 109.44 2.65 +P4J O02 V02 O10 109.44 2.65 +P4J O08 V02 O09 109.44 2.65 +P4J O08 V02 O10 109.44 2.65 +P4J O09 V02 O10 109.44 2.65 +P4J O12 V03 O10 109.44 2.65 +P4J O12 V03 O11 109.44 2.65 +P4J O12 V03 O13 109.44 2.65 +P4J O10 V03 O11 109.44 2.65 +P4J O10 V03 O13 109.44 2.65 +P4J O11 V03 O13 109.44 2.65 +P4J O13 V04 O16 109.44 2.65 +P4J O13 V04 O14 109.44 2.65 +P4J O13 V04 O15 109.44 2.65 +P4J O16 V04 O14 109.44 2.65 +P4J O16 V04 O15 109.44 2.65 +P4J O14 V04 O15 109.44 2.65 +P4J O17 V05 O18 109.44 2.65 +P4J O17 V05 O01 109.44 2.65 +P4J O17 V05 O19 109.44 2.65 +P4J O18 V05 O01 109.44 2.65 +P4J O18 V05 O19 109.44 2.65 +P4J O01 V05 O19 109.44 2.65 +P4J O07 V06 O20 109.44 2.65 +P4J O07 V06 O22 109.44 2.65 +P4J O07 V06 O21 109.44 2.65 +P4J O20 V06 O22 109.44 2.65 +P4J O20 V06 O21 109.44 2.65 +P4J O22 V06 O21 109.44 2.65 loop_ _chem_comp_tor.comp_id @@ -275,21 +277,18 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P4J sp3_sp3_29 N03 C01 C02 O01 180.000 10.0 3 -P4J sp3_sp3_2 N03 C01 O03 C05 -60.000 10.0 3 -P4J sp2_sp3_1 C04 N03 C01 O03 150.000 20.0 6 -P4J sp3_sp3_20 O01 C02 C03 O02 -60.000 10.0 3 -P4J sp3_sp3_11 O02 C03 C05 C07 60.000 10.0 3 -P4J const_sp2_sp2_1 N03 C04 C06 N02 0.000 0.0 1 -P4J const_sp2_sp2_4 H9 C04 C06 H5 0.000 0.0 1 -P4J const_13 C06 C04 N03 C08 0.000 0.0 1 -P4J const_16 H9 C04 N03 C01 0.000 0.0 1 -P4J sp3_sp3_5 C07 C05 O03 C01 180.000 10.0 3 -P4J sp3_sp3_34 O03 C05 C07 O04 180.000 10.0 3 -P4J const_sp2_sp2_5 C04 C06 N02 C08 0.000 0.0 1 -P4J const_sp2_sp2_7 N03 C08 N02 C06 0.000 0.0 1 -P4J const_sp2_sp2_9 N02 C08 N03 C04 0.000 0.0 1 -P4J const_12 H8 C08 N03 C01 0.000 0.0 1 +P4J sp3_sp3_1 N03 C01 C02 O01 180.000 10.0 3 +P4J sp3_sp3_2 N03 C01 O03 C05 -60.000 10.0 3 +P4J sp2_sp3_1 C04 N03 C01 O03 150.000 20.0 6 +P4J sp3_sp3_3 O01 C02 C03 O02 -60.000 10.0 3 +P4J sp3_sp3_4 O02 C03 C05 C07 60.000 10.0 3 +P4J const_0 N03 C04 C06 N02 0.000 0.0 1 +P4J const_1 C06 C04 N03 C08 0.000 0.0 1 +P4J sp3_sp3_5 C07 C05 O03 C01 180.000 10.0 3 +P4J sp3_sp3_6 O03 C05 C07 O04 180.000 10.0 3 +P4J const_2 C04 C06 N02 C08 0.000 0.0 1 +P4J const_3 N03 C08 N02 C06 0.000 0.0 1 +P4J const_4 N02 C08 N03 C04 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -340,14 +339,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -P4J acedrg 290 "dictionary generator" -P4J acedrg_database 12 "data source" -P4J rdkit 2019.09.1 "Chemoinformatics tool" -P4J servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P4J servalcat 0.4.62 'optimization tool' +P4J acedrg 311 'dictionary generator' +P4J 'acedrg_database' 12 'data source' +P4J rdkit 2019.09.1 'Chemoinformatics tool' +P4J servalcat 0.4.93 'optimization tool' +P4J metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/P9G.cif b/p/P9G.cif index cfb03208f5..9554afc8f9 100644 --- a/p/P9G.cif +++ b/p/P9G.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level P9G P9G "diamino(2'-deoxy-5'-guanylic acid-kappaN~8~)(phenanthridine)platinum" NON-POLYMER 64 39 . data_comp_P9G - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,71 +20,71 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -P9G PT1 PT1 PT PT 2.00 39.482 2.460 9.032 -P9G "O3'" O3' O OH1 0 33.871 6.453 5.030 -P9G OP2 OP2 O O 0 31.789 4.212 9.330 -P9G P P P P 0 31.703 4.916 7.983 -P9G OP1 OP1 O OP -1 30.313 5.469 7.706 -P9G "O5'" O5' O O2 0 32.677 6.210 8.077 -P9G "C5'" C5' C CH2 0 34.096 6.108 8.337 -P9G "C4'" C4' C CH1 0 34.862 6.815 7.244 -P9G "O4'" O4' O O2 0 36.231 6.986 7.669 -P9G "C1'" C1' C CH1 0 37.121 6.848 6.566 -P9G "C2'" C2' C CH2 0 36.270 6.609 5.327 -P9G "C3'" C3' C CH1 0 34.949 6.091 5.892 -P9G N9 N9 N NR5 0 38.072 5.775 6.853 -P9G C8 C8 C CR15 0 37.884 4.653 7.623 -P9G N7 N7 N NRD5 0 38.935 3.873 7.685 -P9G C5 C5 C CR56 0 39.877 4.522 6.893 -P9G C6 C6 C CR6 0 41.209 4.152 6.579 -P9G O6 O6 O O 0 41.834 3.147 6.950 -P9G N1 N1 N NR16 0 41.819 5.089 5.747 -P9G C2 C2 C CR6 0 41.227 6.238 5.274 -P9G N2 N2 N NH2 0 41.970 7.030 4.478 -P9G N3 N3 N NRD6 0 39.975 6.589 5.566 -P9G C4 C4 C CR56 0 39.364 5.690 6.376 -P9G N12 N12 N N -1 39.613 1.167 7.486 -P9G N11 N11 N N -1 40.073 0.975 10.271 -P9G N10 N10 N NRD6 0 39.362 3.702 10.636 -P9G C18 C18 C CR16 0 38.369 3.350 11.394 -P9G C13 C13 C CR66 0 37.981 4.023 12.585 -P9G C12 C12 C CR16 0 36.886 3.561 13.343 -P9G C11 C11 C CR16 0 36.520 4.209 14.480 -P9G C10 C10 C CR16 0 37.228 5.339 14.906 -P9G C16 C16 C CR66 0 40.112 4.819 11.001 -P9G C22 C22 C CR16 0 41.180 5.175 10.160 -P9G C21 C21 C CR16 0 41.959 6.253 10.448 -P9G C20 C20 C CR16 0 41.702 7.021 11.588 -P9G C19 C19 C CR16 0 40.663 6.690 12.422 -P9G C15 C15 C CR66 0 39.829 5.578 12.161 -P9G C14 C14 C CR66 0 38.710 5.159 12.992 -P9G C9 C9 C CR16 0 38.295 5.801 14.180 -P9G OP3 OP3 O OP -1 32.228 4.061 6.839 -P9G H1 H1 H H 0 33.167 6.058 5.267 -P9G H4 H4 H H 0 34.305 6.529 9.209 -P9G H5 H5 H H 0 34.368 5.154 8.378 -P9G H6 H6 H H 0 34.452 7.707 7.107 -P9G H7 H7 H H 0 37.623 7.698 6.451 -P9G H8 H8 H H 0 36.138 7.431 4.828 -P9G H9 H9 H H 0 36.679 5.950 4.744 -P9G H10 H10 H H 0 34.981 5.107 6.014 -P9G H11 H11 H H 0 37.075 4.467 8.070 -P9G H12 H12 H H 0 42.663 4.920 5.507 -P9G H13 H13 H H 0 41.622 7.771 4.159 -P9G H14 H14 H H 0 42.797 6.820 4.271 -P9G H15 H15 H H 0 38.955 0.567 7.543 -P9G H16 H16 H H 0 40.392 0.735 7.525 -P9G H17 H17 H H 0 39.358 0.598 10.648 -P9G H18 H18 H H 0 40.586 1.314 10.917 -P9G H19 H19 H H 0 37.869 2.591 11.139 -P9G H20 H20 H H 0 36.407 2.802 13.061 -P9G H21 H21 H H 0 35.786 3.896 14.985 -P9G H22 H22 H H 0 36.969 5.785 15.697 -P9G H23 H23 H H 0 41.355 4.656 9.395 -P9G H24 H24 H H 0 42.674 6.482 9.876 -P9G H25 H25 H H 0 42.244 7.769 11.785 -P9G H26 H26 H H 0 40.511 7.222 13.182 -P9G H27 H27 H H 0 38.756 6.565 14.488 +P9G PT1 PT1 PT PT 2.00 1.095 2.379 -0.130 +P9G "O3'" O3' O OH1 0 -2.864 -2.401 -0.456 +P9G OP2 OP2 O O 0 -2.178 2.773 -1.643 +P9G P P P P 0 -3.023 2.448 -2.868 +P9G OP1 OP1 O OP -1 -4.515 2.589 -2.603 +P9G "O5'" O5' O O2 0 -2.769 0.887 -3.227 +P9G "C5'" C5' C CH2 0 -3.000 -0.153 -2.250 +P9G "C4'" C4' C CH1 0 -2.521 -1.486 -2.785 +P9G "O4'" O4' O O2 0 -1.131 -1.367 -3.167 +P9G "C1'" C1' C CH1 0 -0.282 -2.241 -2.430 +P9G "C2'" C2' C CH2 0 -1.210 -3.329 -1.905 +P9G "C3'" C3' C CH1 0 -2.602 -2.696 -1.831 +P9G N9 N9 N NR5 0 0.482 -1.454 -1.456 +P9G C8 C8 C CR15 0 0.496 -0.083 -1.347 +P9G N7 N7 N NRD5 0 1.276 0.372 -0.402 +P9G C5 C5 C CR56 0 1.844 -0.776 0.141 +P9G C6 C6 C CR6 0 2.782 -0.921 1.196 +P9G O6 O6 O O 0 3.323 -0.034 1.871 +P9G N1 N1 N NR16 0 3.096 -2.259 1.427 +P9G C2 C2 C CR6 0 2.571 -3.329 0.740 +P9G N2 N2 N NH2 0 2.987 -4.557 1.103 +P9G N3 N3 N NRD6 0 1.690 -3.199 -0.249 +P9G C4 C4 C CR56 0 1.371 -1.904 -0.497 +P9G N12 N12 N N -1 1.784 2.613 -2.016 +P9G N11 N11 N N -1 0.809 4.377 -0.015 +P9G N10 N10 N NRD6 0 0.472 2.230 1.782 +P9G C18 C18 C CR16 0 1.470 2.595 2.522 +P9G C13 C13 C CR66 0 1.815 1.997 3.759 +P9G C12 C12 C CR16 0 2.949 2.438 4.469 +P9G C11 C11 C CR16 0 3.277 1.863 5.655 +P9G C10 C10 C CR16 0 2.490 0.829 6.177 +P9G C16 C16 C CR66 0 -0.377 1.228 2.245 +P9G C22 C22 C CR16 0 -1.473 0.883 1.436 +P9G C21 C21 C CR16 0 -2.337 -0.095 1.823 +P9G C20 C20 C CR16 0 -2.138 -0.775 3.029 +P9G C19 C19 C CR16 0 -1.067 -0.458 3.828 +P9G C15 C15 C CR66 0 -0.149 0.555 3.470 +P9G C14 C14 C CR66 0 1.006 0.957 4.261 +P9G C9 C9 C CR16 0 1.381 0.393 5.500 +P9G OP3 OP3 O OP -1 -2.576 3.229 -4.093 +P9G H1 H1 H H 0 -3.692 -2.308 -0.338 +P9G H4 H4 H H 0 -2.514 0.065 -1.414 +P9G H5 H5 H H 0 -3.967 -0.209 -2.044 +P9G H6 H6 H H 0 -3.052 -1.691 -3.595 +P9G H7 H7 H H 0 0.361 -2.659 -3.061 +P9G H8 H8 H H 0 -1.216 -4.090 -2.506 +P9G H9 H9 H H 0 -0.923 -3.632 -1.030 +P9G H10 H10 H H 0 -3.283 -3.334 -2.163 +P9G H11 H11 H H 0 -0.026 0.481 -1.889 +P9G H12 H12 H H 0 3.685 -2.424 2.078 +P9G H13 H13 H H 0 2.674 -5.262 0.683 +P9G H14 H14 H H 0 3.566 -4.667 1.754 +P9G H15 H15 H H 0 1.232 3.146 -2.472 +P9G H16 H16 H H 0 2.589 2.996 -1.993 +P9G H17 H17 H H 0 0.094 4.546 0.490 +P9G H18 H18 H H 0 1.519 4.759 0.365 +P9G H19 H19 H H 0 2.036 3.276 2.195 +P9G H20 H20 H H 0 3.480 3.133 4.121 +P9G H21 H21 H H 0 4.037 2.162 6.129 +P9G H22 H22 H H 0 2.722 0.434 7.002 +P9G H23 H23 H H 0 -1.606 1.341 0.621 +P9G H24 H24 H H 0 -3.072 -0.318 1.273 +P9G H25 H25 H H 0 -2.739 -1.453 3.294 +P9G H26 H26 H H 0 -0.958 -0.925 4.637 +P9G H27 H27 H H 0 0.870 -0.309 5.871 loop_ _chem_comp_acedrg.comp_id @@ -166,10 +165,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -P9G N12 PT1 SING n 2.02 0.03 2.02 0.03 -P9G N7 PT1 SING n 2.02 0.03 2.02 0.03 -P9G PT1 N11 SING n 2.02 0.03 2.02 0.03 -P9G PT1 N10 SING n 2.02 0.03 2.02 0.03 +P9G N12 PT1 SINGLE n 2.02 0.03 2.02 0.03 +P9G N7 PT1 SINGLE n 2.02 0.03 2.02 0.03 +P9G PT1 N11 SINGLE n 2.02 0.03 2.02 0.03 +P9G PT1 N10 SINGLE n 2.02 0.03 2.02 0.03 P9G C2 N2 SINGLE n 1.341 0.0143 1.341 0.0143 P9G "O3'" "C3'" SINGLE n 1.425 0.0128 1.425 0.0128 P9G C2 N3 DOUBLE y 1.331 0.0119 1.331 0.0119 @@ -244,123 +243,127 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -P9G PT1 N12 H15 109.47 5.0 -P9G PT1 N12 H16 109.47 5.0 -P9G PT1 N11 H17 109.47 5.0 -P9G PT1 N11 H18 109.47 5.0 -P9G "C3'" "O3'" H1 108.690 3.00 -P9G OP1 P "O5'" 105.989 3.00 -P9G OP1 P OP2 112.951 3.00 -P9G OP1 P OP3 112.951 3.00 -P9G "O5'" P OP2 105.989 3.00 -P9G "O5'" P OP3 105.989 3.00 -P9G OP2 P OP3 112.951 3.00 -P9G "C5'" "O5'" P 120.200 3.00 -P9G "C4'" "C5'" "O5'" 109.454 1.61 -P9G "C4'" "C5'" H4 109.589 1.50 -P9G "C4'" "C5'" H5 109.589 1.50 -P9G "O5'" "C5'" H4 109.882 1.50 -P9G "O5'" "C5'" H5 109.882 1.50 -P9G H4 "C5'" H5 108.471 1.50 -P9G "C3'" "C4'" "O4'" 105.638 1.50 -P9G "C3'" "C4'" "C5'" 113.954 2.40 -P9G "C3'" "C4'" H6 109.033 1.50 -P9G "O4'" "C4'" "C5'" 109.154 1.50 -P9G "O4'" "C4'" H6 109.120 1.50 -P9G "C5'" "C4'" H6 108.351 1.59 -P9G "C1'" "O4'" "C4'" 109.382 3.00 -P9G "C2'" "C1'" N9 114.470 2.72 -P9G "C2'" "C1'" "O4'" 106.199 1.82 -P9G "C2'" "C1'" H7 109.048 1.50 -P9G N9 "C1'" "O4'" 108.364 1.50 -P9G N9 "C1'" H7 108.921 1.50 -P9G "O4'" "C1'" H7 109.179 1.50 -P9G "C3'" "C2'" "C1'" 102.504 1.94 -P9G "C3'" "C2'" H8 111.186 1.50 -P9G "C3'" "C2'" H9 111.186 1.50 -P9G "C1'" "C2'" H8 111.303 1.50 -P9G "C1'" "C2'" H9 111.303 1.50 -P9G H8 "C2'" H9 109.191 1.50 -P9G "O3'" "C3'" "C2'" 111.092 3.00 -P9G "O3'" "C3'" "C4'" 110.611 3.00 -P9G "O3'" "C3'" H10 110.786 1.88 -P9G "C2'" "C3'" "C4'" 102.567 1.50 -P9G "C2'" "C3'" H10 110.933 1.50 -P9G "C4'" "C3'" H10 110.734 1.65 -P9G "C1'" N9 C4 127.066 3.00 -P9G "C1'" N9 C8 126.947 3.00 -P9G C4 N9 C8 105.987 1.50 -P9G N9 C8 N7 113.721 1.50 -P9G N9 C8 H11 122.935 1.50 -P9G N7 C8 H11 123.345 1.50 -P9G C5 N7 C8 103.926 1.50 -P9G C4 C5 C6 119.304 1.50 -P9G C4 C5 N7 110.770 1.50 -P9G C6 C5 N7 129.926 1.50 -P9G N1 C6 C5 111.514 1.50 -P9G N1 C6 O6 120.248 1.50 -P9G C5 C6 O6 128.237 1.50 -P9G C2 N1 C6 125.452 1.50 -P9G C2 N1 H12 117.387 2.97 -P9G C6 N1 H12 117.160 2.45 -P9G N2 C2 N3 119.805 1.50 -P9G N2 C2 N1 116.657 1.50 -P9G N3 C2 N1 123.538 1.50 -P9G C2 N2 H13 119.712 3.00 -P9G C2 N2 H14 119.712 3.00 -P9G H13 N2 H14 120.576 3.00 -P9G C2 N3 C4 111.926 1.50 -P9G N3 C4 N9 126.138 1.50 -P9G N3 C4 C5 128.265 1.50 -P9G N9 C4 C5 105.596 1.50 -P9G H15 N12 H16 108.363 3.00 -P9G H17 N11 H18 108.363 3.00 -P9G C16 N10 C18 118.022 2.15 -P9G N10 C18 C13 124.583 1.61 -P9G N10 C18 H19 117.801 1.50 -P9G C13 C18 H19 117.616 1.50 -P9G C18 C13 C14 118.717 1.50 -P9G C18 C13 C12 120.910 1.50 -P9G C14 C13 C12 120.373 1.50 -P9G C13 C12 C11 119.985 1.50 -P9G C13 C12 H20 120.059 1.50 -P9G C11 C12 H20 119.956 1.50 -P9G C12 C11 C10 120.219 1.50 -P9G C12 C11 H21 119.906 1.50 -P9G C10 C11 H21 119.875 1.50 -P9G C9 C10 C11 120.197 1.50 -P9G C9 C10 H22 119.885 1.50 -P9G C11 C10 H22 119.918 1.50 -P9G C22 C16 N10 117.926 1.50 -P9G C22 C16 C15 120.009 1.50 -P9G N10 C16 C15 122.065 1.50 -P9G C21 C22 C16 120.399 1.50 -P9G C21 C22 H23 120.347 1.50 -P9G C16 C22 H23 119.254 2.06 -P9G C22 C21 C20 120.668 1.50 -P9G C22 C21 H24 119.585 1.50 -P9G C20 C21 H24 119.747 1.50 -P9G C21 C20 C19 120.251 1.50 -P9G C21 C20 H25 119.891 1.50 -P9G C19 C20 H25 119.858 1.50 -P9G C20 C19 C15 121.263 1.50 -P9G C20 C19 H26 119.232 1.50 -P9G C15 C19 H26 119.505 1.50 -P9G C16 C15 C19 117.409 1.50 -P9G C16 C15 C14 118.375 1.50 -P9G C19 C15 C14 124.216 1.50 -P9G C15 C14 C13 118.239 1.50 -P9G C15 C14 C9 123.775 1.50 -P9G C13 C14 C9 117.986 1.50 -P9G C14 C9 C10 121.239 1.50 -P9G C14 C9 H27 119.405 1.50 -P9G C10 C9 H27 119.356 1.50 -P9G N12 PT1 N7 90.006 6.276 -P9G N12 PT1 N11 90.006 6.276 -P9G N12 PT1 N10 180.0 5.025 -P9G N7 PT1 N11 180.0 5.025 -P9G N7 PT1 N10 90.006 6.276 -P9G N11 PT1 N10 90.006 6.276 +P9G PT1 N12 H15 109.47 5.0 +P9G PT1 N12 H16 109.47 5.0 +P9G PT1 N7 C5 128.0370 5.0 +P9G PT1 N7 C8 128.0370 5.0 +P9G PT1 N11 H17 109.47 5.0 +P9G PT1 N11 H18 109.47 5.0 +P9G PT1 N10 C16 120.9890 5.0 +P9G PT1 N10 C18 120.9890 5.0 +P9G "C3'" "O3'" H1 108.690 3.00 +P9G OP1 P "O5'" 105.989 3.00 +P9G OP1 P OP2 112.951 3.00 +P9G OP1 P OP3 112.951 3.00 +P9G "O5'" P OP2 105.989 3.00 +P9G "O5'" P OP3 105.989 3.00 +P9G OP2 P OP3 112.951 3.00 +P9G "C5'" "O5'" P 120.200 3.00 +P9G "C4'" "C5'" "O5'" 109.454 1.61 +P9G "C4'" "C5'" H4 109.589 1.50 +P9G "C4'" "C5'" H5 109.589 1.50 +P9G "O5'" "C5'" H4 109.882 1.50 +P9G "O5'" "C5'" H5 109.882 1.50 +P9G H4 "C5'" H5 108.471 1.50 +P9G "C3'" "C4'" "O4'" 105.638 1.50 +P9G "C3'" "C4'" "C5'" 113.954 2.40 +P9G "C3'" "C4'" H6 109.033 1.50 +P9G "O4'" "C4'" "C5'" 109.154 1.50 +P9G "O4'" "C4'" H6 109.120 1.50 +P9G "C5'" "C4'" H6 108.351 1.59 +P9G "C1'" "O4'" "C4'" 109.382 3.00 +P9G "C2'" "C1'" N9 114.470 2.72 +P9G "C2'" "C1'" "O4'" 106.199 1.82 +P9G "C2'" "C1'" H7 109.048 1.50 +P9G N9 "C1'" "O4'" 108.364 1.50 +P9G N9 "C1'" H7 108.921 1.50 +P9G "O4'" "C1'" H7 109.179 1.50 +P9G "C3'" "C2'" "C1'" 102.504 1.94 +P9G "C3'" "C2'" H8 111.186 1.50 +P9G "C3'" "C2'" H9 111.186 1.50 +P9G "C1'" "C2'" H8 111.303 1.50 +P9G "C1'" "C2'" H9 111.303 1.50 +P9G H8 "C2'" H9 109.191 1.50 +P9G "O3'" "C3'" "C2'" 111.092 3.00 +P9G "O3'" "C3'" "C4'" 110.611 3.00 +P9G "O3'" "C3'" H10 110.786 1.88 +P9G "C2'" "C3'" "C4'" 102.567 1.50 +P9G "C2'" "C3'" H10 110.933 1.50 +P9G "C4'" "C3'" H10 110.734 1.65 +P9G "C1'" N9 C4 127.066 3.00 +P9G "C1'" N9 C8 126.947 3.00 +P9G C4 N9 C8 105.987 1.50 +P9G N9 C8 N7 113.721 1.50 +P9G N9 C8 H11 122.935 1.50 +P9G N7 C8 H11 123.345 1.50 +P9G C5 N7 C8 103.926 1.50 +P9G C4 C5 C6 119.304 1.50 +P9G C4 C5 N7 110.770 1.50 +P9G C6 C5 N7 129.926 1.50 +P9G N1 C6 C5 111.514 1.50 +P9G N1 C6 O6 120.248 1.50 +P9G C5 C6 O6 128.237 1.50 +P9G C2 N1 C6 125.452 1.50 +P9G C2 N1 H12 117.387 2.97 +P9G C6 N1 H12 117.160 2.45 +P9G N2 C2 N3 119.805 1.50 +P9G N2 C2 N1 116.657 1.50 +P9G N3 C2 N1 123.538 1.50 +P9G C2 N2 H13 119.712 3.00 +P9G C2 N2 H14 119.712 3.00 +P9G H13 N2 H14 120.576 3.00 +P9G C2 N3 C4 111.926 1.50 +P9G N3 C4 N9 126.138 1.50 +P9G N3 C4 C5 128.265 1.50 +P9G N9 C4 C5 105.596 1.50 +P9G H15 N12 H16 108.363 3.00 +P9G H17 N11 H18 108.363 3.00 +P9G C16 N10 C18 118.022 2.15 +P9G N10 C18 C13 124.583 1.61 +P9G N10 C18 H19 117.801 1.50 +P9G C13 C18 H19 117.616 1.50 +P9G C18 C13 C14 118.717 1.50 +P9G C18 C13 C12 120.910 1.50 +P9G C14 C13 C12 120.373 1.50 +P9G C13 C12 C11 119.985 1.50 +P9G C13 C12 H20 120.059 1.50 +P9G C11 C12 H20 119.956 1.50 +P9G C12 C11 C10 120.219 1.50 +P9G C12 C11 H21 119.906 1.50 +P9G C10 C11 H21 119.875 1.50 +P9G C9 C10 C11 120.197 1.50 +P9G C9 C10 H22 119.885 1.50 +P9G C11 C10 H22 119.918 1.50 +P9G C22 C16 N10 117.926 1.50 +P9G C22 C16 C15 120.009 1.50 +P9G N10 C16 C15 122.065 1.50 +P9G C21 C22 C16 120.399 1.50 +P9G C21 C22 H23 120.347 1.50 +P9G C16 C22 H23 119.254 2.06 +P9G C22 C21 C20 120.668 1.50 +P9G C22 C21 H24 119.585 1.50 +P9G C20 C21 H24 119.747 1.50 +P9G C21 C20 C19 120.251 1.50 +P9G C21 C20 H25 119.891 1.50 +P9G C19 C20 H25 119.858 1.50 +P9G C20 C19 C15 121.263 1.50 +P9G C20 C19 H26 119.232 1.50 +P9G C15 C19 H26 119.505 1.50 +P9G C16 C15 C19 117.409 1.50 +P9G C16 C15 C14 118.375 1.50 +P9G C19 C15 C14 124.216 1.50 +P9G C15 C14 C13 118.239 1.50 +P9G C15 C14 C9 123.775 1.50 +P9G C13 C14 C9 117.986 1.50 +P9G C14 C9 C10 121.239 1.50 +P9G C14 C9 H27 119.405 1.50 +P9G C10 C9 H27 119.356 1.50 +P9G N12 PT1 N7 90.01 6.28 +P9G N12 PT1 N11 90.01 6.28 +P9G N12 PT1 N10 180.0 5.03 +P9G N7 PT1 N11 180.0 5.03 +P9G N7 PT1 N10 90.01 6.28 +P9G N11 PT1 N10 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -372,64 +375,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -P9G sp3_sp3_31 "C2'" "C3'" "O3'" H1 180.000 10.0 3 -P9G const_83 N7 C8 N9 C4 0.000 0.0 1 -P9G const_86 H11 C8 N9 "C1'" 0.000 0.0 1 -P9G const_71 C5 C4 N9 C8 0.000 0.0 1 -P9G const_74 N3 C4 N9 "C1'" 0.000 0.0 1 -P9G const_77 N9 C8 N7 C5 0.000 0.0 1 -P9G const_75 C4 C5 N7 C8 0.000 0.0 1 -P9G const_87 C4 C5 C6 N1 0.000 0.0 1 -P9G const_90 N7 C5 C6 O6 0.000 0.0 1 -P9G const_55 N3 C4 C5 C6 0.000 0.0 1 -P9G const_58 N9 C4 C5 N7 0.000 0.0 1 -P9G const_67 C5 C6 N1 C2 0.000 0.0 1 -P9G const_70 O6 C6 N1 H12 0.000 0.0 1 -P9G const_63 N3 C2 N1 C6 0.000 0.0 1 -P9G const_66 N2 C2 N1 H12 0.000 0.0 1 -P9G sp2_sp2_79 N1 C2 N2 H13 180.000 5.0 2 -P9G sp2_sp2_82 N3 C2 N2 H14 180.000 5.0 2 -P9G const_61 N1 C2 N3 C4 0.000 0.0 1 -P9G const_59 C5 C4 N3 C2 0.000 0.0 1 -P9G const_91 C13 C18 N10 C16 0.000 0.0 1 -P9G const_21 C15 C16 N10 C18 0.000 0.0 1 -P9G const_31 C14 C13 C18 N10 0.000 0.0 1 -P9G const_34 C12 C13 C18 H19 0.000 0.0 1 -P9G const_93 C11 C12 C13 C14 0.000 0.0 1 -P9G const_96 H20 C12 C13 C18 0.000 0.0 1 -P9G const_sp2_sp2_1 C18 C13 C14 C15 0.000 0.0 1 -P9G const_sp2_sp2_4 C12 C13 C14 C9 0.000 0.0 1 -P9G const_17 C10 C11 C12 C13 0.000 0.0 1 -P9G const_20 H21 C11 C12 H20 0.000 0.0 1 -P9G const_13 C9 C10 C11 C12 0.000 0.0 1 -P9G const_16 H22 C10 C11 H21 0.000 0.0 1 -P9G const_sp2_sp2_9 C11 C10 C9 C14 0.000 0.0 1 -P9G const_12 H22 C10 C9 H27 0.000 0.0 1 -P9G sp3_sp3_50 "C5'" "O5'" P OP1 -60.000 10.0 3 -P9G const_35 C15 C16 C22 C21 0.000 0.0 1 -P9G const_38 N10 C16 C22 H23 0.000 0.0 1 -P9G const_23 C19 C15 C16 C22 0.000 0.0 1 -P9G const_26 C14 C15 C16 N10 0.000 0.0 1 -P9G const_39 C20 C21 C22 C16 0.000 0.0 1 -P9G const_42 H24 C21 C22 H23 0.000 0.0 1 -P9G const_43 C19 C20 C21 C22 0.000 0.0 1 -P9G const_46 H25 C20 C21 H24 0.000 0.0 1 -P9G const_47 C15 C19 C20 C21 0.000 0.0 1 -P9G const_50 H26 C19 C20 H25 0.000 0.0 1 -P9G const_51 C16 C15 C19 C20 0.000 0.0 1 -P9G const_54 C14 C15 C19 H26 0.000 0.0 1 -P9G const_27 C13 C14 C15 C16 0.000 0.0 1 -P9G const_30 C9 C14 C15 C19 0.000 0.0 1 -P9G const_sp2_sp2_5 C13 C14 C9 C10 0.000 0.0 1 -P9G const_sp2_sp2_8 C15 C14 C9 H27 0.000 0.0 1 -P9G sp3_sp3_46 "C4'" "C5'" "O5'" P 180.000 10.0 3 -P9G sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -P9G sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -P9G sp3_sp3_35 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 -P9G sp3_sp3_28 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 -P9G sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 -P9G sp3_sp3_22 N9 "C1'" "C2'" "C3'" -60.000 10.0 3 -P9G sp3_sp3_11 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 +P9G sp3_sp3_1 "C2'" "C3'" "O3'" H1 180.000 10.0 3 +P9G const_0 N7 C8 N9 "C1'" 180.000 0.0 1 +P9G const_1 N3 C4 N9 "C1'" 0.000 0.0 1 +P9G const_2 N9 C8 N7 C5 0.000 0.0 1 +P9G const_3 C4 C5 N7 C8 0.000 0.0 1 +P9G const_4 C4 C5 C6 O6 180.000 0.0 1 +P9G const_5 N3 C4 C5 C6 0.000 0.0 1 +P9G const_6 O6 C6 N1 C2 180.000 0.0 1 +P9G const_7 N2 C2 N1 C6 180.000 0.0 1 +P9G sp2_sp2_1 N3 C2 N2 H13 0.000 5.0 2 +P9G const_8 N2 C2 N3 C4 180.000 0.0 1 +P9G const_9 N9 C4 N3 C2 180.000 0.0 1 +P9G const_10 C13 C18 N10 C16 0.000 0.0 1 +P9G const_11 C22 C16 N10 C18 180.000 0.0 1 +P9G const_12 C14 C13 C18 N10 0.000 0.0 1 +P9G const_13 C11 C12 C13 C18 180.000 0.0 1 +P9G const_14 C18 C13 C14 C15 0.000 0.0 1 +P9G const_15 C10 C11 C12 C13 0.000 0.0 1 +P9G const_16 C9 C10 C11 C12 0.000 0.0 1 +P9G const_17 C11 C10 C9 C14 0.000 0.0 1 +P9G sp3_sp3_2 "C5'" "O5'" P OP1 -60.000 10.0 3 +P9G const_18 N10 C16 C22 C21 180.000 0.0 1 +P9G const_19 C19 C15 C16 C22 0.000 0.0 1 +P9G const_20 C20 C21 C22 C16 0.000 0.0 1 +P9G const_21 C19 C20 C21 C22 0.000 0.0 1 +P9G const_22 C15 C19 C20 C21 0.000 0.0 1 +P9G const_23 C16 C15 C19 C20 0.000 0.0 1 +P9G const_24 C13 C14 C15 C16 0.000 0.0 1 +P9G const_25 C15 C14 C9 C10 180.000 0.0 1 +P9G sp3_sp3_3 "C4'" "C5'" "O5'" P 180.000 10.0 3 +P9G sp3_sp3_4 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +P9G sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +P9G sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +P9G sp3_sp3_7 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +P9G sp2_sp3_1 C4 N9 "C1'" "C2'" 150.000 20.0 6 +P9G sp3_sp3_8 N9 "C1'" "C2'" "C3'" -60.000 10.0 3 +P9G sp3_sp3_9 "C1'" "C2'" "C3'" "O3'" 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -441,7 +423,7 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign P9G chir_1 "C4'" "O4'" "C3'" "C5'" negative P9G chir_2 "C1'" "O4'" N9 "C2'" negative -P9G chir_3 "C3'" "O3'" "C4'" "C2'" positive +P9G chir_3 "C3'" "O3'" "C4'" "C2'" negative P9G chir_4 P "O5'" OP1 OP3 both loop_ @@ -449,6 +431,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +P9G plan-7 PT1 0.060 +P9G plan-7 N7 0.060 +P9G plan-7 C5 0.060 +P9G plan-7 C8 0.060 +P9G plan-8 PT1 0.060 +P9G plan-8 N10 0.060 +P9G plan-8 C16 0.060 +P9G plan-8 C18 0.060 P9G plan-1 "C1'" 0.020 P9G plan-1 C4 0.020 P9G plan-1 C5 0.020 @@ -554,17 +544,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -P9G acedrg 289 "dictionary generator" -P9G acedrg_database 12 "data source" -P9G rdkit 2019.09.1 "Chemoinformatics tool" -P9G servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -P9G servalcat 0.4.62 'optimization tool' +P9G acedrg 311 'dictionary generator' +P9G 'acedrg_database' 12 'data source' +P9G rdkit 2019.09.1 'Chemoinformatics tool' +P9G servalcat 0.4.93 'optimization tool' +P9G metalCoord 0.1.63 'metal coordination analysis' loop_ _chem_comp_alias.comp_id diff --git a/p/PBM.cif b/p/PBM.cif index aec49e6bdd..1ddafc79fa 100644 --- a/p/PBM.cif +++ b/p/PBM.cif @@ -20,19 +20,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PBM PB PB PB PB 3.00 9.552 -17.064 13.432 -PBM C1 C1 C CH3 -1 10.496 -16.532 15.369 -PBM C2 C2 C CH3 -1 7.762 -18.355 13.675 -PBM C3 C3 C CH3 -1 10.481 -16.447 11.512 -PBM H11 H11 H H 0 9.824 -16.355 16.009 -PBM H12 H12 H H 0 11.033 -15.762 15.257 -PBM H13 H13 H H 0 11.033 -17.250 15.666 -PBM H21 H21 H H 0 6.981 -17.832 13.577 -PBM H22 H22 H H 0 7.772 -18.748 14.534 -PBM H23 H23 H H 0 7.772 -19.034 13.018 -PBM H31 H31 H H 0 9.803 -16.246 10.885 -PBM H32 H32 H H 0 11.017 -17.152 11.181 -PBM H33 H33 H H 0 11.017 -15.682 11.653 +PBM PB PB PB PB 3.00 9.343 -16.736 13.433 +PBM C1 C1 C CH3 -1 10.708 -17.169 15.182 +PBM C2 C2 C CH3 -1 8.056 -18.593 13.395 +PBM C3 C3 C CH3 -1 10.722 -17.106 11.681 +PBM H11 H11 H H 0 10.189 -17.358 15.948 +PBM H12 H12 H H 0 11.254 -16.416 15.350 +PBM H13 H13 H H 0 11.254 -17.914 14.979 +PBM H21 H21 H H 0 7.144 -18.344 13.400 +PBM H22 H22 H H 0 8.242 -19.121 14.155 +PBM H23 H23 H H 0 8.242 -19.089 12.613 +PBM H31 H31 H H 0 10.208 -17.270 10.905 +PBM H32 H32 H H 0 11.267 -17.856 11.862 +PBM H33 H33 H H 0 11.267 -16.346 11.543 loop_ _chem_comp_tree.comp_id @@ -81,9 +81,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PBM PB C1 SING n 2.220 0.04 2.220 0.04 -PBM PB C2 SING n 2.220 0.04 2.220 0.04 -PBM PB C3 SING n 2.220 0.04 2.220 0.04 +PBM PB C1 SINGLE n 2.26 0.08 2.26 0.08 +PBM PB C2 SINGLE n 2.26 0.08 2.26 0.08 +PBM PB C3 SINGLE n 2.26 0.08 2.26 0.08 PBM C1 H11 SINGLE n 1.092 0.0100 0.945 0.0129 PBM C1 H12 SINGLE n 1.092 0.0100 0.945 0.0129 PBM C1 H13 SINGLE n 1.092 0.0100 0.945 0.0129 @@ -119,13 +119,17 @@ PBM H22 C2 H23 109.471 3.00 PBM H31 C3 H32 109.471 3.00 PBM H31 C3 H33 109.471 3.00 PBM H32 C3 H33 109.471 3.00 +PBM C1 PB C2 101.54 5.0 +PBM C1 PB C3 101.54 5.0 +PBM C2 PB C3 101.53 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PBM acedrg 300 "dictionary generator" -PBM acedrg_database 12 "data source" -PBM rdkit 2019.09.1 "Chemoinformatics tool" -PBM servalcat 0.4.88 'optimization tool' +PBM acedrg 311 'dictionary generator' +PBM 'acedrg_database' 12 'data source' +PBM rdkit 2019.09.1 'Chemoinformatics tool' +PBM servalcat 0.4.93 'optimization tool' +PBM metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PC3.cif b/p/PC3.cif index 3e9927fe67..ff93b6336e 100644 --- a/p/PC3.cif +++ b/p/PC3.cif @@ -20,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PC3 CO3 CO3 CO CO 4.00 -0.632 5.523 -0.513 -PC3 C C C CR5 0 -1.360 9.130 1.641 -PC3 C1 C1 C CR5 0 -2.615 8.591 1.690 -PC3 C2A C2A C CR5 0 -2.582 7.412 0.980 -PC3 N2B N2B N NRD5 -1 -1.328 7.218 0.486 -PC3 C2C C2C C CR5 0 -0.574 8.269 0.898 -PC3 CA CA C C1 0 -3.635 6.514 0.746 -PC3 C4C C4C C CR5 0 -3.657 5.284 0.073 -PC3 C2 C2 C CR5 0 -4.755 4.482 -0.182 -PC3 C3 C3 C CR5 0 -4.299 3.376 -0.844 -PC3 C4A C4A C CR5 0 -2.937 3.513 -0.984 -PC3 N4B N4B N NRD5 -1 -2.540 4.681 -0.411 -PC3 CB CB C C1 0 -2.039 2.617 -1.583 -PC3 C6C C6C C CR5 0 -0.662 2.726 -1.824 -PC3 C4 C4 C CR5 0 0.178 1.773 -2.374 -PC3 C5 C5 C CR5 0 1.426 2.328 -2.438 -PC3 C6A C6A C CR5 0 1.337 3.599 -1.921 -PC3 N6B N6B N NRD5 -1 0.052 3.850 -1.555 -PC3 CC CC C C1 0 2.366 4.544 -1.794 -PC3 C8C C8C C CR5 0 2.365 5.822 -1.217 -PC3 C6 C6 C CR5 0 3.408 6.731 -1.172 -PC3 C7 C7 C CR5 0 2.950 7.831 -0.501 -PC3 C8A C8A C CR5 0 1.646 7.583 -0.144 -PC3 N8B N8B N NRD5 -1 1.287 6.344 -0.575 -PC3 CD CD C C1 0 0.783 8.420 0.577 -PC3 C8 C8 C CH3 0 -5.151 2.230 -1.330 -PC3 C9 C9 C CH3 0 -3.799 9.189 2.409 -PC3 C10 C10 C CH3 0 3.742 9.083 -0.220 -PC3 C11 C11 C CH3 0 2.668 1.648 -2.957 -PC3 C12 C12 C CH2 0 -6.188 4.774 0.191 -PC3 CX5 CX5 C CH2 0 -6.635 4.187 1.528 -PC3 C14 C14 C CH2 0 -0.901 10.414 2.287 -PC3 C15 C15 C CH2 0 -0.200 10.231 3.631 -PC3 C16 C16 C CH2 0 4.784 6.555 -1.764 -PC3 C17 C17 C CH2 0 4.939 7.077 -3.190 -PC3 C18 C18 C CH2 0 -0.207 0.383 -2.817 -PC3 C19 C19 C CH2 0 -0.587 0.265 -4.292 -PC3 C21 C21 C C 0 -1.102 9.784 4.778 -PC3 O1 O1 O O 0 -1.521 10.655 5.570 -PC3 O2 O2 O OC -1 -1.376 8.569 4.867 -PC3 C22 C22 C C 0 -6.001 4.829 2.758 -PC3 O3 O3 O O 0 -6.470 5.916 3.157 -PC3 O22 O22 O OC -1 -5.046 4.237 3.304 -PC3 C23 C23 C C 0 -1.930 0.887 -4.663 -PC3 O23 O23 O OC -1 -2.944 0.158 -4.626 -PC3 O4 O4 O O 0 -1.948 2.094 -4.984 -PC3 C24 C24 C C 0 4.205 6.270 -4.258 -PC3 O5 O5 O O 0 3.078 6.668 -4.620 -PC3 O6 O6 O OC -1 4.769 5.254 -4.715 -PC3 HA HA H H 0 -4.466 6.770 1.116 -PC3 HB HB H H 0 -2.423 1.802 -1.869 -PC3 HC HC H H 0 3.196 4.279 -2.160 -PC3 HD HD H H 0 1.183 9.205 0.919 -PC3 H81 H81 H H 0 -4.696 1.750 -2.039 -PC3 H82 H82 H H 0 -5.992 2.564 -1.678 -PC3 H83 H83 H H 0 -5.327 1.621 -0.594 -PC3 H91 H91 H H 0 -4.625 8.807 2.075 -PC3 H92 H92 H H 0 -3.825 10.148 2.264 -PC3 H93 H93 H H 0 -3.725 9.010 3.360 -PC3 H101 H101 H H 0 3.145 9.842 -0.126 -PC3 H102 H102 H H 0 4.355 9.263 -0.951 -PC3 H103 H103 H H 0 4.248 8.970 0.602 -PC3 H111 H111 H H 0 3.276 2.304 -3.330 -PC3 H112 H112 H H 0 2.436 1.013 -3.653 -PC3 H113 H113 H H 0 3.109 1.179 -2.230 -PC3 H121 H121 H H 0 -6.787 4.442 -0.512 -PC3 H122 H122 H H 0 -6.326 5.746 0.218 -PC3 H221 H221 H H 0 -6.426 3.224 1.535 -PC3 H222 H222 H H 0 -7.614 4.275 1.599 -PC3 H141 H141 H H 0 -1.664 11.018 2.411 -PC3 H142 H142 H H 0 -0.286 10.878 1.678 -PC3 H151 H151 H H 0 0.224 11.084 3.883 -PC3 H152 H152 H H 0 0.518 9.567 3.524 -PC3 H161 H161 H H 0 5.024 5.603 -1.754 -PC3 H162 H162 H H 0 5.447 7.002 -1.194 -PC3 H171 H171 H H 0 5.897 7.095 -3.417 -PC3 H172 H172 H H 0 4.613 8.006 -3.223 -PC3 H181 H181 H H 0 -0.961 0.065 -2.276 -PC3 H182 H182 H H 0 0.533 -0.236 -2.635 -PC3 H192 H192 H H 0 -0.606 -0.689 -4.536 -PC3 H191 H191 H H 0 0.115 0.694 -4.833 +PC3 CO3 CO3 CO CO 4.00 -0.763 5.522 -0.516 +PC3 C C C CR5 0 -1.514 9.257 1.329 +PC3 C1 C1 C CR5 0 -2.751 8.699 1.456 +PC3 C2A C2A C CR5 0 -2.692 7.449 0.885 +PC3 N2B N2B N NRD5 -1 -1.434 7.204 0.408 +PC3 C2C C2C C CR5 0 -0.715 8.329 0.690 +PC3 CA CA C C1 0 -3.722 6.519 0.791 +PC3 C4C C4C C CR5 0 -3.732 5.270 0.181 +PC3 C2 C2 C CR5 0 -4.815 4.417 0.057 +PC3 C3 C3 C CR5 0 -4.372 3.307 -0.599 +PC3 C4A C4A C CR5 0 -3.032 3.490 -0.852 +PC3 N4B N4B N NRD5 -1 -2.622 4.704 -0.377 +PC3 CB CB C C1 0 -2.175 2.605 -1.498 +PC3 C6C C6C C CR5 0 -0.815 2.727 -1.757 +PC3 C4 C4 C CR5 0 0.001 1.784 -2.358 +PC3 C5 C5 C CR5 0 1.249 2.326 -2.422 +PC3 C6A C6A C CR5 0 1.180 3.579 -1.864 +PC3 N6B N6B N NRD5 -1 -0.094 3.843 -1.447 +PC3 CC CC C C1 0 2.228 4.480 -1.720 +PC3 C8C C8C C CR5 0 2.215 5.766 -1.194 +PC3 C6 C6 C CR5 0 3.282 6.644 -1.120 +PC3 C7 C7 C CR5 0 2.815 7.784 -0.536 +PC3 C8A C8A C CR5 0 1.488 7.581 -0.250 +PC3 N8B N8B N NRD5 -1 1.098 6.336 -0.653 +PC3 CD CD C C1 0 0.626 8.484 0.361 +PC3 C8 C8 C CH3 0 -5.207 2.101 -0.955 +PC3 C9 C9 C CH3 0 -3.946 9.356 2.102 +PC3 C10 C10 C CH3 0 3.623 9.024 -0.245 +PC3 C11 C11 C CH3 0 2.474 1.658 -2.996 +PC3 C12 C12 C CH2 0 -6.222 4.669 0.544 +PC3 CX5 CX5 C CH2 0 -6.534 4.119 1.934 +PC3 C14 C14 C CH2 0 -1.085 10.621 1.813 +PC3 C15 C15 C CH2 0 -0.327 10.663 3.139 +PC3 C16 C16 C CH2 0 4.690 6.405 -1.609 +PC3 C17 C17 C CH2 0 4.960 6.872 -3.037 +PC3 C18 C18 C CH2 0 -0.406 0.416 -2.850 +PC3 C19 C19 C CH2 0 -0.793 0.308 -4.325 +PC3 C21 C21 C C 0 -0.740 9.643 4.197 +PC3 O1 O1 O O 0 -1.638 9.965 5.003 +PC3 O2 O2 O OC -1 -0.158 8.538 4.203 +PC3 C22 C22 C C 0 -5.756 4.766 3.077 +PC3 O3 O3 O O 0 -6.259 5.762 3.638 +PC3 O22 O22 O OC -1 -4.655 4.268 3.392 +PC3 C23 C23 C C 0 -1.502 1.513 -4.937 +PC3 O23 O23 O OC -1 -2.746 1.572 -4.844 +PC3 O4 O4 O O 0 -0.801 2.380 -5.500 +PC3 C24 C24 C C 0 4.240 6.081 -4.125 +PC3 O5 O5 O O 0 3.102 6.462 -4.471 +PC3 O6 O6 O OC -1 4.825 5.092 -4.615 +PC3 HA HA H H 0 -4.522 6.754 1.235 +PC3 HB HB H H 0 -2.575 1.812 -1.820 +PC3 HC HC H H 0 3.073 4.172 -2.012 +PC3 HD HD H H 0 1.002 9.321 0.590 +PC3 H81 H81 H H 0 -4.829 1.647 -1.724 +PC3 H82 H82 H H 0 -6.111 2.372 -1.176 +PC3 H83 H83 H H 0 -5.231 1.489 -0.201 +PC3 H91 H91 H H 0 -4.764 8.919 1.819 +PC3 H92 H92 H H 0 -3.994 10.289 1.841 +PC3 H93 H93 H H 0 -3.868 9.295 3.068 +PC3 H101 H101 H H 0 3.062 9.812 -0.318 +PC3 H102 H102 H H 0 4.352 9.107 -0.879 +PC3 H103 H103 H H 0 3.985 8.972 0.655 +PC3 H111 H111 H H 0 3.060 2.322 -3.392 +PC3 H112 H112 H H 0 2.220 1.024 -3.685 +PC3 H113 H113 H H 0 2.950 1.190 -2.290 +PC3 H121 H121 H H 0 -6.864 4.288 -0.093 +PC3 H122 H122 H H 0 -6.398 5.634 0.547 +PC3 H221 H221 H H 0 -6.347 3.152 1.939 +PC3 H222 H222 H H 0 -7.496 4.233 2.109 +PC3 H141 H141 H H 0 -1.866 11.209 1.887 +PC3 H142 H142 H H 0 -0.518 11.035 1.125 +PC3 H151 H151 H H 0 -0.430 11.563 3.526 +PC3 H152 H152 H H 0 0.632 10.538 2.951 +PC3 H161 H161 H H 0 4.900 5.448 -1.550 +PC3 H162 H162 H H 0 5.326 6.853 -1.009 +PC3 H171 H171 H H 0 5.929 6.823 -3.206 +PC3 H172 H172 H H 0 4.696 7.818 -3.114 +PC3 H181 H181 H H 0 -1.159 0.089 -2.311 +PC3 H182 H182 H H 0 0.324 -0.218 -2.678 +PC3 H192 H192 H H 0 -1.377 -0.478 -4.434 +PC3 H191 H191 H H 0 0.024 0.135 -4.847 loop_ _chem_comp_tree.comp_id @@ -293,10 +293,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PC3 CO3 N2B SING n 2.040 0.04 2.040 0.04 -PC3 CO3 N4B SING n 2.040 0.04 2.040 0.04 -PC3 CO3 N6B SING n 2.040 0.04 2.040 0.04 -PC3 CO3 N8B SING n 2.040 0.04 2.040 0.04 +PC3 CO3 N2B SINGLE n 1.95 0.03 1.95 0.03 +PC3 CO3 N4B SINGLE n 1.95 0.03 1.95 0.03 +PC3 CO3 N6B SINGLE n 1.95 0.03 1.95 0.03 +PC3 CO3 N8B SINGLE n 1.95 0.03 1.95 0.03 PC3 C C1 DOUBLE y 1.361 0.0149 1.361 0.0149 PC3 C C2C SINGLE y 1.374 0.0147 1.374 0.0147 PC3 C C14 SINGLE n 1.502 0.0100 1.502 0.0100 @@ -545,6 +545,12 @@ PC3 O23 C23 O4 124.063 1.82 PC3 C17 C24 O5 117.968 3.00 PC3 C17 C24 O6 117.968 3.00 PC3 O5 C24 O6 124.063 1.82 +PC3 N8B CO3 N2B 90.11 5.31 +PC3 N8B CO3 N4B 180.0 8.2 +PC3 N8B CO3 N6B 90.11 5.31 +PC3 N2B CO3 N4B 90.11 5.31 +PC3 N2B CO3 N6B 180.0 8.2 +PC3 N4B CO3 N6B 90.11 5.31 loop_ _chem_comp_tor.comp_id @@ -606,6 +612,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PC3 plan-13 CO3 0.060 +PC3 plan-13 N2B 0.060 +PC3 plan-13 C2A 0.060 +PC3 plan-13 C2C 0.060 +PC3 plan-14 CO3 0.060 +PC3 plan-14 N4B 0.060 +PC3 plan-14 C4C 0.060 +PC3 plan-14 C4A 0.060 +PC3 plan-15 CO3 0.060 +PC3 plan-15 N6B 0.060 +PC3 plan-15 C6C 0.060 +PC3 plan-15 C6A 0.060 +PC3 plan-16 CO3 0.060 +PC3 plan-16 N8B 0.060 +PC3 plan-16 C8C 0.060 +PC3 plan-16 C8A 0.060 PC3 plan-1 C 0.020 PC3 plan-1 C1 0.020 PC3 plan-1 C14 0.020 @@ -706,7 +728,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PC3 acedrg 300 "dictionary generator" -PC3 acedrg_database 12 "data source" -PC3 rdkit 2019.09.1 "Chemoinformatics tool" -PC3 servalcat 0.4.88 'optimization tool' +PC3 acedrg 311 'dictionary generator' +PC3 'acedrg_database' 12 'data source' +PC3 rdkit 2019.09.1 'Chemoinformatics tool' +PC3 servalcat 0.4.93 'optimization tool' +PC3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PC4.cif b/p/PC4.cif index 7a707f0895..b984abaf4c 100644 --- a/p/PC4.cif +++ b/p/PC4.cif @@ -13,17 +13,18 @@ data_comp_PC4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PC4 PT PT PT -2.00 42.318 47.444 24.375 -PC4 CL1 CL CL -1.00 40.230 46.824 25.146 -PC4 CL2 CL CL -1.00 42.484 48.999 26.075 -PC4 CL3 CL CL -1.00 44.399 48.074 23.595 -PC4 CL4 CL CL -1.00 42.158 45.878 22.684 +PC4 PT PT PT PT -2.00 42.318 47.444 24.375 +PC4 CL1 CL1 CL CL -1.00 40.230 46.825 25.146 +PC4 CL2 CL2 CL CL -1.00 42.484 48.999 26.075 +PC4 CL3 CL3 CL CL -1.00 44.399 48.074 23.595 +PC4 CL4 CL4 CL CL -1.00 42.158 45.878 22.684 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PC4 acedrg 302 'dictionary generator' +PC4 acedrg 311 'dictionary generator' PC4 'acedrg_database' 12 'data source' PC4 rdkit 2019.09.1 'Chemoinformatics tool' -PC4 servalcat 0.4.92 'optimization tool' -PC4 metalCoord 0.1.51 'metal coordination analysis' +PC4 metalCoord 0.1.63 'metal coordination analysis' +PC4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PC4 CL3 PT CL1 179.618 0.904 -PC4 CL3 PT CL2 90.003 0.713 -PC4 CL3 PT CL4 90.003 0.713 -PC4 CL1 PT CL2 90.003 0.713 -PC4 CL1 PT CL4 90.003 0.713 -PC4 CL2 PT CL4 179.618 0.904 +PC4 CL3 PT CL1 179.62 0.9 +PC4 CL3 PT CL2 90.0 0.71 +PC4 CL3 PT CL4 90.0 0.71 +PC4 CL1 PT CL2 90.0 0.71 +PC4 CL1 PT CL4 90.0 0.71 +PC4 CL2 PT CL4 179.62 0.9 diff --git a/p/PCD.cif b/p/PCD.cif index bd0f6d9f87..ceb4ed3125 100644 --- a/p/PCD.cif +++ b/p/PCD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PCD PCD "(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V)" NON-POLYMER 71 47 . data_comp_PCD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,78 +20,78 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCD MO MO MO MO 6.00 45.895 133.471 91.551 -PCD N1 N1 N NR6 0 52.999 122.670 94.307 -PCD C2 C2 C CR6 0 54.047 121.743 94.199 -PCD N3 N3 N NRD6 0 53.749 120.427 94.061 -PCD C4 C4 C CR6 0 52.476 120.009 94.022 -PCD C5 C5 C CR16 0 51.402 120.934 94.124 -PCD C6 C6 C CR16 0 51.705 122.234 94.260 -PCD O2 O2 O O 0 55.222 122.133 94.234 -PCD N4 N4 N NH2 0 52.250 118.707 93.884 -PCD "C1'" C1' C CH1 0 53.344 124.123 94.454 -PCD C2D C2D C CH1 0 53.362 124.922 93.137 -PCD "O2'" O2' O OH1 0 53.356 124.064 92.009 -PCD "C3'" C3' C CH1 0 52.085 125.771 93.245 -PCD C4D C4D C CH1 0 51.923 125.961 94.759 -PCD O4D O4D O O2 0 52.418 124.730 95.330 -PCD "O3'" O3' O OH1 0 52.248 127.015 92.572 -PCD "C5'" C5' C CH2 0 50.523 126.246 95.255 -PCD "O5'" O5' O O2 0 49.672 125.079 95.069 -PCD PA PA P P 0 48.095 125.264 95.281 -PCD O1A O1A O O 0 47.437 123.941 95.140 -PCD O2A O2A O OP -1 47.816 126.046 96.514 -PCD O3A O3A O O2 0 47.704 126.153 94.004 -PCD PB PB P P 0 47.872 125.916 92.431 -PCD O1B O1B O O 0 46.548 126.053 91.772 -PCD O2B O2B O OP -1 48.613 124.646 92.227 -PCD O3B O3B O O2 0 48.864 127.113 92.045 -PCD C10 C10 C CH2 0 48.437 128.465 91.735 -PCD "C9'" C9' C CH1 0 48.506 129.357 92.970 -PCD "C8'" C8' C CR6 0 48.065 130.778 92.668 -PCD "S8'" S8' S S1 -1 46.611 131.289 92.040 -PCD "C7'" C7' C CR6 0 48.842 131.845 92.908 -PCD "S7'" S7' S S1 -1 48.066 133.230 92.439 -PCD "C6'" C6' C CH1 0 50.231 131.752 93.538 -PCD C7 C7 C CH1 0 50.420 130.371 94.241 -PCD "O9'" O9' O O2 0 49.866 129.302 93.450 -PCD "N5'" N5' N NR16 0 51.279 132.009 92.549 -PCD C4A C4A C CR66 0 52.557 131.476 92.660 -PCD "N8'" N8' N NR16 0 51.824 130.069 94.473 -PCD C4B C4B C CR66 0 52.803 130.490 93.627 -PCD "N1'" N1' N NRD6 0 54.036 129.952 93.773 -PCD "C2'" C2' C CR6 0 55.005 130.372 92.935 -PCD "N2'" N2' N NH2 0 56.226 129.829 93.068 -PCD "N3'" N3' N NRD6 0 54.832 131.309 91.968 -PCD "C4'" C4' C CR6 0 53.622 131.862 91.813 -PCD "O4'" O4' O OH1 0 53.402 132.802 90.869 -PCD OR1 OR1 O OH2 0 45.779 135.114 91.312 -PCD OM2 OM2 O O -2 44.373 133.222 90.933 -PCD OM1 OM1 O O -2 45.276 133.575 93.089 -PCD H5 H5 H H 0 50.505 120.646 94.097 -PCD H6 H6 H H 0 51.013 122.862 94.327 -PCD H42 H42 H H 0 52.924 118.149 93.823 -PCD H41 H41 H H 0 51.430 118.396 93.855 -PCD "H1'" H1' H H 0 54.249 124.213 94.853 -PCD "H2'" H2' H H 0 54.154 125.505 93.111 -PCD H2O1 H2O1 H H 0 53.491 124.497 91.300 -PCD "H3'" H3' H H 0 51.319 125.271 92.858 -PCD H4D H4D H H 0 52.507 126.708 95.057 -PCD H3O1 H3O1 H H 0 51.513 127.421 92.514 -PCD "H5'2" H5'2 H H 0 50.147 127.018 94.762 -PCD "H5'1" H5'1 H H 0 50.558 126.482 96.217 -PCD H102 H102 H H 0 47.516 128.459 91.395 -PCD H101 H101 H H 0 49.013 128.844 91.036 -PCD "H9'" H9' H H 0 47.897 128.989 93.664 -PCD "H6'" H6' H H 0 50.297 132.446 94.243 -PCD H7 H7 H H 0 49.964 130.391 95.119 -PCD "H5'" H5' H H 0 51.119 132.549 91.885 -PCD "H8'" H8' H H 0 52.049 129.546 95.149 -PCD "H2'2" H2'2 H H 0 56.879 130.082 92.538 -PCD "H2'1" H2'1 H H 0 56.372 129.221 93.684 -PCD "H4'" H4' H H 0 54.106 132.967 90.406 -PCD HR11 HR11 H H 0 45.032 135.447 91.591 -PCD HR12 HR12 H H 0 45.839 135.286 90.468 +PCD MO MO MO MO 6.00 44.228 131.730 94.185 +PCD N1 N1 N NR6 0 55.347 123.366 96.076 +PCD C2 C2 C CR6 0 56.512 122.695 96.475 +PCD N3 N3 N NRD6 0 56.689 122.410 97.789 +PCD C4 C4 C CR6 0 55.769 122.756 98.699 +PCD C5 C5 C CR16 0 54.580 123.433 98.313 +PCD C6 C6 C CR16 0 54.413 123.712 97.012 +PCD O2 O2 O O 0 57.360 122.376 95.630 +PCD N4 N4 N NH2 0 56.001 122.448 99.971 +PCD "C1'" C1' C CH1 0 55.154 123.678 94.623 +PCD C2D C2D C CH1 0 54.257 122.676 93.884 +PCD "O2'" O2' O OH1 0 55.053 121.593 93.437 +PCD "C3'" C3' C CH1 0 53.649 123.543 92.765 +PCD C4D C4D C CH1 0 53.652 124.968 93.350 +PCD O4D O4D O O2 0 54.526 124.934 94.502 +PCD "O3'" O3' O OH1 0 54.415 123.475 91.566 +PCD "C5'" C5' C CH2 0 52.310 125.547 93.747 +PCD "O5'" O5' O O2 0 51.657 124.687 94.731 +PCD PA PA P P 0 50.581 125.343 95.720 +PCD O1A O1A O O 0 49.876 124.254 96.443 +PCD O2A O2A O OP -1 51.233 126.401 96.535 +PCD O3A O3A O O2 0 49.528 126.043 94.729 +PCD PB PB P P 0 48.530 125.491 93.606 +PCD O1B O1B O O 0 47.244 125.109 94.243 +PCD O2B O2B O OP -1 49.229 124.455 92.805 +PCD O3B O3B O O2 0 48.388 126.792 92.682 +PCD C10 C10 C CH2 0 47.412 127.848 92.881 +PCD "C9'" C9' C CH1 0 48.043 129.080 93.535 +PCD "C8'" C8' C CR6 0 47.052 130.227 93.656 +PCD "S8'" S8' S S1 -1 45.726 130.072 94.678 +PCD "C7'" C7' C CR6 0 47.212 131.379 92.966 +PCD "S7'" S7' S S1 -1 46.039 132.573 93.005 +PCD "C6'" C6' C CH1 0 48.473 131.684 92.157 +PCD C7 C7 C CH1 0 49.654 130.753 92.567 +PCD "O9'" O9' O O2 0 49.210 129.396 92.747 +PCD "N5'" N5' N NR16 0 48.210 131.632 90.718 +PCD C4A C4A C CR66 0 49.208 131.363 89.791 +PCD "N8'" N8' N NR16 0 50.715 130.748 91.569 +PCD C4B C4B C CR66 0 50.471 130.957 90.247 +PCD "N1'" N1' N NRD6 0 51.471 130.691 89.374 +PCD "C2'" C2' C CR6 0 51.222 130.876 88.062 +PCD "N2'" N2' N NH2 0 52.217 130.628 87.196 +PCD "N3'" N3' N NRD6 0 50.034 131.295 87.556 +PCD "C4'" C4' C CR6 0 49.026 131.549 88.401 +PCD "O4'" O4' O OH1 0 47.826 131.968 87.946 +PCD OR1 OR1 O OH2 0 43.200 132.992 93.821 +PCD OM2 OM2 O O -1 43.033 131.003 95.083 +PCD OM1 OM1 O O -1 43.771 130.865 92.842 +PCD H5 H5 H H 0 53.930 123.678 98.949 +PCD H6 H6 H H 0 53.635 124.156 96.735 +PCD H42 H42 H H 0 56.739 122.031 100.193 +PCD H41 H41 H H 0 55.421 122.658 100.595 +PCD "H1'" H1' H H 0 56.037 123.721 94.167 +PCD "H2'" H2' H H 0 53.548 122.353 94.483 +PCD H2O1 H2O1 H H 0 54.573 120.983 93.114 +PCD "H3'" H3' H H 0 52.725 123.230 92.583 +PCD H4D H4D H H 0 54.052 125.575 92.677 +PCD H3O1 H3O1 H H 0 54.001 123.831 90.925 +PCD "H5'2" H5'2 H H 0 51.736 125.629 92.943 +PCD "H5'1" H5'1 H H 0 52.445 126.453 94.126 +PCD H102 H102 H H 0 46.679 127.526 93.448 +PCD H101 H101 H H 0 47.028 128.111 92.017 +PCD "H9'" H9' H H 0 48.328 128.833 94.455 +PCD "H6'" H6' H H 0 48.754 132.608 92.381 +PCD H7 H7 H H 0 50.040 131.078 93.419 +PCD "H5'" H5' H H 0 47.405 131.776 90.422 +PCD "H8'" H8' H H 0 51.550 130.607 91.825 +PCD "H2'2" H2'2 H H 0 52.087 130.738 86.334 +PCD "H2'1" H2'1 H H 0 52.999 130.355 87.490 +PCD "H4'" H4' H H 0 47.815 132.052 87.091 +PCD HR11 HR11 H H 0 42.429 132.735 93.529 +PCD HR12 HR12 H H 0 43.531 133.528 93.233 loop_ _chem_comp_tree.comp_id @@ -265,11 +264,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCD "S8'" MO SING n 2.37 0.1 2.37 0.1 -PCD "S7'" MO SING n 2.37 0.1 2.37 0.1 -PCD MO OR1 SING n 1.66 0.02 1.66 0.02 -PCD MO OM2 DOUB n 1.66 0.02 1.66 0.02 -PCD MO OM1 DOUB n 1.66 0.02 1.66 0.02 +PCD "S8'" MO SINGLE n 2.37 0.1 2.37 0.1 +PCD "S7'" MO SINGLE n 2.37 0.1 2.37 0.1 +PCD MO OR1 SINGLE n 1.66 0.02 1.66 0.02 +PCD MO OM2 SINGLE n 1.66 0.02 1.66 0.02 +PCD MO OM1 SINGLE n 1.66 0.02 1.66 0.02 PCD N1 C2 SINGLE y 1.398 0.0100 1.398 0.0100 PCD N1 C6 SINGLE y 1.361 0.0100 1.361 0.0100 PCD N1 "C1'" SINGLE n 1.489 0.0100 1.489 0.0100 @@ -300,9 +299,9 @@ PCD O3B C10 SINGLE n 1.442 0.0200 1.442 0.0200 PCD C10 "C9'" SINGLE n 1.520 0.0171 1.520 0.0171 PCD "C9'" "C8'" SINGLE n 1.513 0.0100 1.513 0.0100 PCD "C9'" "O9'" SINGLE n 1.434 0.0121 1.434 0.0121 -PCD "C8'" "S8'" SINGLE n 1.661 0.0166 1.661 0.0166 +PCD "C8'" "S8'" SINGLE n 1.672 0.0199 1.672 0.0199 PCD "C8'" "C7'" DOUBLE n 1.324 0.0200 1.324 0.0200 -PCD "C7'" "S7'" SINGLE n 1.655 0.0191 1.655 0.0191 +PCD "C7'" "S7'" SINGLE n 1.672 0.0199 1.672 0.0199 PCD "C7'" "C6'" SINGLE n 1.508 0.0200 1.508 0.0200 PCD "C6'" C7 SINGLE n 1.539 0.0166 1.539 0.0166 PCD "C6'" "N5'" SINGLE n 1.458 0.0103 1.458 0.0103 @@ -350,8 +349,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PCD MO "S8'" "C8'" 180.00 5.0 -PCD MO "S7'" "C7'" 180.00 5.0 +PCD MO "S8'" "C8'" 109.47 5.0 +PCD MO "S7'" "C7'" 109.47 5.0 PCD MO OR1 HR11 109.47 5.0 PCD MO OR1 HR12 109.47 5.0 PCD C2 N1 C6 120.608 1.50 @@ -433,9 +432,9 @@ PCD C10 "C9'" "H9'" 107.605 3.00 PCD "C8'" "C9'" "O9'" 110.824 3.00 PCD "C8'" "C9'" "H9'" 106.671 3.00 PCD "O9'" "C9'" "H9'" 108.723 2.29 -PCD "C9'" "C8'" "S8'" 118.897 3.00 -PCD "C9'" "C8'" "C7'" 120.744 1.50 -PCD "S8'" "C8'" "C7'" 120.359 3.00 +PCD "C9'" "C8'" "S8'" 118.907 3.00 +PCD "C9'" "C8'" "C7'" 120.739 1.50 +PCD "S8'" "C8'" "C7'" 120.354 3.00 PCD "C8'" "C7'" "S7'" 120.385 3.00 PCD "C8'" "C7'" "C6'" 120.677 1.50 PCD "S7'" "C7'" "C6'" 118.938 3.00 @@ -498,58 +497,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PCD const_13 N3 C2 N1 C6 0.000 0.0 1 -PCD const_16 O2 C2 N1 "C1'" 0.000 0.0 1 -PCD const_41 C5 C6 N1 C2 0.000 0.0 1 -PCD const_44 H6 C6 N1 "C1'" 0.000 0.0 1 -PCD sp2_sp3_19 C2 N1 "C1'" C2D 150.000 20.0 6 -PCD sp3_sp3_23 "O3'" "C3'" C4D "C5'" 60.000 10.0 3 -PCD sp3_sp3_49 C2D "C3'" "O3'" H3O1 180.000 10.0 3 -PCD sp3_sp3_29 "C5'" C4D O4D "C1'" 180.000 10.0 3 -PCD sp3_sp3_52 "C3'" C4D "C5'" "O5'" 180.000 10.0 3 -PCD sp3_sp3_61 C4D "C5'" "O5'" PA 180.000 10.0 3 -PCD sp3_sp3_66 "C5'" "O5'" PA O1A 60.000 10.0 3 -PCD sp3_sp3_68 PB O3A PA "O5'" -60.000 10.0 3 -PCD const_17 N1 C2 N3 C4 0.000 0.0 1 -PCD sp3_sp3_72 PA O3A PB O1B 60.000 10.0 3 -PCD sp3_sp3_73 C10 O3B PB O3A 180.000 10.0 3 -PCD sp3_sp3_76 "C9'" C10 O3B PB 180.000 10.0 3 -PCD sp3_sp3_79 O3B C10 "C9'" "C8'" 180.000 10.0 3 -PCD sp2_sp3_11 "S8'" "C8'" "C9'" C10 -60.000 20.0 6 -PCD sp3_sp3_89 C10 "C9'" "O9'" C7 60.000 10.0 3 -PCD sp2_sp2_37 "C6'" "C7'" "C8'" "C9'" 0.000 5.0 1 -PCD sp2_sp2_40 "S7'" "C7'" "C8'" "S8'" 0.000 5.0 1 -PCD sp2_sp3_16 "S7'" "C7'" "C6'" C7 180.000 20.0 6 -PCD const_19 C5 C4 N3 C2 0.000 0.0 1 -PCD sp3_sp3_31 "C7'" "C6'" C7 "O9'" 60.000 10.0 3 -PCD sp2_sp3_26 C4A "N5'" "C6'" "C7'" 120.000 20.0 6 -PCD sp3_sp3_40 "C6'" C7 "O9'" "C9'" 60.000 10.0 3 -PCD sp2_sp3_1 C4B "N8'" C7 "C6'" 0.000 20.0 6 -PCD sp2_sp2_33 C4B C4A "N5'" "C6'" 0.000 5.0 1 -PCD sp2_sp2_36 "C4'" C4A "N5'" "H5'" 0.000 5.0 1 -PCD const_sp2_sp2_1 "N5'" C4A C4B "N8'" 0.000 0.0 1 -PCD const_sp2_sp2_4 "C4'" C4A C4B "N1'" 0.000 0.0 1 -PCD const_49 "N3'" "C4'" C4A C4B 0.000 0.0 1 -PCD const_52 "O4'" "C4'" C4A "N5'" 0.000 0.0 1 -PCD sp2_sp2_29 C4A C4B "N8'" C7 0.000 5.0 1 -PCD sp2_sp2_32 "N1'" C4B "N8'" "H8'" 0.000 5.0 1 -PCD const_sp2_sp2_5 C4A C4B "N1'" "C2'" 0.000 0.0 1 -PCD const_sp2_sp2_7 "N3'" "C2'" "N1'" C4B 0.000 0.0 1 -PCD sp2_sp2_53 "N1'" "C2'" "N2'" "H2'2" 180.000 5.0 2 -PCD sp2_sp2_56 "N3'" "C2'" "N2'" "H2'1" 180.000 5.0 2 -PCD const_sp2_sp2_9 "N1'" "C2'" "N3'" "C4'" 0.000 0.0 1 -PCD const_21 N3 C4 C5 C6 0.000 0.0 1 -PCD const_24 N4 C4 C5 H5 0.000 0.0 1 -PCD sp2_sp2_45 C5 C4 N4 H42 180.000 5.0 2 -PCD sp2_sp2_48 N3 C4 N4 H41 180.000 5.0 2 -PCD const_11 C4A "C4'" "N3'" "C2'" 0.000 0.0 1 -PCD sp2_sp2_57 C4A "C4'" "O4'" "H4'" 180.000 5.0 2 -PCD const_25 C4 C5 C6 N1 0.000 0.0 1 -PCD const_28 H5 C5 C6 H6 0.000 0.0 1 -PCD sp3_sp3_44 N1 "C1'" O4D C4D 60.000 10.0 3 -PCD sp3_sp3_5 N1 "C1'" C2D "O2'" 60.000 10.0 3 -PCD sp3_sp3_46 "C1'" C2D "O2'" H2O1 180.000 10.0 3 -PCD sp3_sp3_14 "O2'" C2D "C3'" "O3'" -60.000 10.0 3 +PCD const_0 O2 C2 N1 C6 180.000 0.0 1 +PCD const_1 C5 C6 N1 C2 0.000 0.0 1 +PCD sp2_sp3_1 C2 N1 "C1'" C2D 150.000 20.0 6 +PCD sp3_sp3_1 "O3'" "C3'" C4D "C5'" 60.000 10.0 3 +PCD sp3_sp3_2 C2D "C3'" "O3'" H3O1 180.000 10.0 3 +PCD sp3_sp3_3 "C5'" C4D O4D "C1'" 180.000 10.0 3 +PCD sp3_sp3_4 "C3'" C4D "C5'" "O5'" 180.000 10.0 3 +PCD sp3_sp3_5 C4D "C5'" "O5'" PA 180.000 10.0 3 +PCD sp3_sp3_6 "C5'" "O5'" PA O1A 60.000 10.0 3 +PCD sp3_sp3_7 PB O3A PA "O5'" -60.000 10.0 3 +PCD const_2 O2 C2 N3 C4 180.000 0.0 1 +PCD sp3_sp3_8 PA O3A PB O1B 60.000 10.0 3 +PCD sp3_sp3_9 C10 O3B PB O3A 180.000 10.0 3 +PCD sp3_sp3_10 "C9'" C10 O3B PB 180.000 10.0 3 +PCD sp3_sp3_11 O3B C10 "C9'" "C8'" 180.000 10.0 3 +PCD sp2_sp3_2 "S8'" "C8'" "C9'" C10 -60.000 20.0 6 +PCD sp3_sp3_12 C10 "C9'" "O9'" C7 60.000 10.0 3 +PCD sp2_sp2_1 "S7'" "C7'" "C8'" "S8'" 0.000 5.0 1 +PCD sp2_sp3_3 "S7'" "C7'" "C6'" C7 180.000 20.0 6 +PCD const_3 N4 C4 N3 C2 180.000 0.0 1 +PCD sp3_sp3_13 "C7'" "C6'" C7 "O9'" 60.000 10.0 3 +PCD sp2_sp3_4 C4A "N5'" "C6'" "C7'" 120.000 20.0 6 +PCD sp3_sp3_14 "C6'" C7 "O9'" "C9'" 60.000 10.0 3 +PCD sp2_sp3_5 C4B "N8'" C7 "C6'" 0.000 20.0 6 +PCD sp2_sp2_2 C4B C4A "N5'" "C6'" 0.000 5.0 1 +PCD const_4 "N5'" C4A C4B "N8'" 0.000 0.0 1 +PCD const_5 "O4'" "C4'" C4A "N5'" 0.000 0.0 1 +PCD sp2_sp2_3 C4A C4B "N8'" C7 0.000 5.0 1 +PCD const_6 C4A C4B "N1'" "C2'" 0.000 0.0 1 +PCD const_7 "N2'" "C2'" "N1'" C4B 180.000 0.0 1 +PCD sp2_sp2_4 "N1'" "C2'" "N2'" "H2'2" 180.000 5.0 2 +PCD const_8 "N2'" "C2'" "N3'" "C4'" 180.000 0.0 1 +PCD const_9 N4 C4 C5 C6 180.000 0.0 1 +PCD sp2_sp2_5 N3 C4 N4 H42 0.000 5.0 2 +PCD const_10 "O4'" "C4'" "N3'" "C2'" 180.000 0.0 1 +PCD sp2_sp2_6 C4A "C4'" "O4'" "H4'" 180.000 5.0 2 +PCD const_11 C4 C5 C6 N1 0.000 0.0 1 +PCD sp3_sp3_15 N1 "C1'" O4D C4D 60.000 10.0 3 +PCD sp3_sp3_16 N1 "C1'" C2D "O2'" 60.000 10.0 3 +PCD sp3_sp3_17 "C1'" C2D "O2'" H2O1 180.000 10.0 3 +PCD sp3_sp3_18 "O2'" C2D "C3'" "O3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -560,7 +548,7 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign PCD chir_1 "C1'" O4D N1 C2D negative -PCD chir_2 C2D "O2'" "C1'" "C3'" positive +PCD chir_2 C2D "O2'" "C1'" "C3'" negative PCD chir_3 "C3'" "O3'" C4D C2D positive PCD chir_4 C4D O4D "C3'" "C5'" negative PCD chir_5 PA O3A "O5'" O2A both @@ -660,14 +648,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PCD acedrg 287 "dictionary generator" -PCD acedrg_database 12 "data source" -PCD rdkit 2019.09.1 "Chemoinformatics tool" -PCD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PCD servalcat 0.4.62 'optimization tool' +PCD acedrg 311 'dictionary generator' +PCD 'acedrg_database' 12 'data source' +PCD rdkit 2019.09.1 'Chemoinformatics tool' +PCD servalcat 0.4.93 'optimization tool' +PCD metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PCL.cif b/p/PCL.cif index 7b60f5c783..633c8af594 100644 --- a/p/PCL.cif +++ b/p/PCL.cif @@ -7,45 +7,51 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -PCL PCL "PLATINUM(II) DI-CHLORIDE" NON-POLYMER 1 0 . +PCL PCL "PLATINUM(II) DI-CHLORIDE" NON-POLYMER 2 0 . data_comp_PCL loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCL PT PT PT 0 0.702 -0.667 0.006 -PCL CL1 CL CL -1 0.248 0.711 -2.140 -PCL CL2 CL CL -1 -0.692 -0.200 2.138 +PCL PT PT PT PT 0.00 0.000 0.000 0.000 +PCL CL1 CL1 CL CL -1.00 0.000 0.000 -2.330 +PCL CL2 CL2 CL CL -1.00 0.000 0.000 2.330 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCL PT CL1 SING 2.590 0.04 2.590 0.04 -PCL PT CL2 SING 2.590 0.04 2.590 0.04 - -loop_ -_acedrg_chem_comp_description_generator.comp_id -_acedrg_chem_comp_description_generator.program_name -_acedrg_chem_comp_description_generator.program_version -_acedrg_chem_comp_description_generator.descriptor -PCL acedrg 300 "dictionary generator" -PCL acedrg_database 12 "data source" +PCL PT CL1 SING 2.33 0.04 2.33 0.04 +PCL PT CL2 SING 2.33 0.04 2.33 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PCL servalcat 0.4.88 'optimization tool' +PCL acedrg 311 'dictionary generator' +PCL 'acedrg_database' 12 'data source' +PCL rdkit 2019.09.1 'Chemoinformatics tool' +PCL metalCoord 0.1.63 'metal coordination analysis' +PCL servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +PCL CL1 PT CL2 180.0 5.0 diff --git a/p/PCU.cif b/p/PCU.cif index 0ae455cd6d..b2c8c1f50c 100644 --- a/p/PCU.cif +++ b/p/PCU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PCU PCU CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN NON-POLYMER 88 52 . data_comp_PCU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,95 +20,95 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PCU CU CU CU CU 4.00 10.553 -16.777 41.472 -PCU NA NA N NRD5 -1 10.448 -14.653 41.566 -PCU C1A C1A C CR5 0 11.470 -13.964 40.979 -PCU C2A C2A C CR15 0 10.954 -12.898 40.274 -PCU C3A C3A C CR15 0 9.620 -12.915 40.424 -PCU C4A C4A C CR5 0 9.297 -13.993 41.231 -PCU C5A C5A C C 0 8.021 -14.403 41.664 -PCU C6A C6A C CR6 0 6.945 -13.373 41.787 -PCU C7A C7A C CR16 0 6.790 -12.628 42.958 -PCU C8A C8A C CR16 0 5.799 -11.685 43.052 -PCU NPA NPA N NR6 0 4.955 -11.456 42.010 -PCU CMA CMA C CH3 0 3.880 -10.422 42.132 -PCU C9A C9A C CR16 0 5.082 -12.174 40.862 -PCU C0A C0A C CR16 0 6.061 -13.125 40.734 -PCU NB NB N NRD5 -1 8.426 -16.806 41.488 -PCU C1B C1B C CR5 0 7.722 -15.742 41.985 -PCU C2B C2B C CR15 0 6.725 -16.218 42.821 -PCU C3B C3B C CR15 0 6.801 -17.559 42.830 -PCU C4B C4B C CR5 0 7.844 -17.926 42.006 -PCU C5B C5B C C 0 8.286 -19.213 41.707 -PCU C6B C6B C CR6 0 7.306 -20.207 41.175 -PCU C7B C7B C CR16 0 6.697 -21.144 42.013 -PCU C8B C8B C CR16 0 5.808 -22.054 41.502 -PCU NPB NPB N NR6 0 5.496 -22.055 40.178 -PCU CMB CMB C CH3 0 4.527 -23.059 39.637 -PCU C9B C9B C CR16 0 6.071 -21.147 39.344 -PCU C0B C0B C CR16 0 6.967 -20.226 39.820 -PCU NC NC N NRD5 -1 10.647 -18.896 41.288 -PCU C1C C1C C CR5 0 9.620 -19.584 41.864 -PCU C2C C2C C CR15 0 10.130 -20.644 42.584 -PCU C3C C3C C CR15 0 11.466 -20.625 42.451 -PCU C4C C4C C CR5 0 11.796 -19.551 41.642 -PCU C5C C5C C C 0 13.076 -19.140 41.223 -PCU C6C C6C C CR6 0 14.173 -20.154 41.151 -PCU C7C C7C C CR16 0 14.207 -21.108 40.132 -PCU C8C C8C C CR16 0 15.220 -22.031 40.082 -PCU NPC NPC N NR6 0 16.209 -22.031 41.016 -PCU CMC CMC C CH3 0 17.306 -23.046 40.945 -PCU C9C C9C C CR16 0 16.195 -21.113 42.020 -PCU C0C C0C C CR16 0 15.196 -20.177 42.102 -PCU ND ND N NRD5 -1 12.679 -16.737 41.374 -PCU C1D C1D C CR5 0 13.362 -17.809 40.867 -PCU C2D C2D C CR15 0 14.323 -17.348 39.984 -PCU C3D C3D C CR15 0 14.247 -16.008 39.955 -PCU C4D C4D C CR5 0 13.239 -15.625 40.815 -PCU C5D C5D C C 0 12.805 -14.336 41.116 -PCU C6D C6D C CR6 0 13.783 -13.332 41.632 -PCU C7D C7D C CR16 0 14.597 -12.601 40.763 -PCU C8D C8D C CR16 0 15.494 -11.691 41.259 -PCU NPD NPD N NR6 0 15.601 -11.476 42.598 -PCU CMD CMD C CH3 0 16.588 -10.481 43.120 -PCU C9D C9D C CR16 0 14.815 -12.172 43.462 -PCU C0D C0D C CR16 0 13.910 -13.093 43.002 -PCU H2A H2A H H 0 11.453 -12.272 39.775 -PCU H3A H3A H H 0 9.009 -12.301 40.051 -PCU H7A H7A H H 0 7.368 -12.772 43.688 -PCU H8A H8A H H 0 5.705 -11.187 43.853 -PCU HMA1 HMA1 H H 0 3.689 -10.041 41.257 -PCU HMA2 HMA2 H H 0 4.170 -9.714 42.732 -PCU HMA3 HMA3 H H 0 3.075 -10.833 42.486 -PCU H9A H9A H H 0 4.488 -12.017 40.141 -PCU H0A H0A H H 0 6.136 -13.612 39.931 -PCU H2B H2B H H 0 6.103 -15.693 43.296 -PCU H3B H3B H H 0 6.245 -18.148 43.312 -PCU H7B H7B H H 0 6.899 -21.155 42.933 -PCU H8B H8B H H 0 5.408 -22.689 42.080 -PCU HMB1 HMB1 H H 0 4.046 -22.679 38.882 -PCU HMB2 HMB2 H H 0 3.890 -23.308 40.328 -PCU HMB3 HMB3 H H 0 5.011 -23.849 39.346 -PCU H9B H9B H H 0 5.852 -21.150 38.422 -PCU H0B H0B H H 0 7.356 -19.605 39.228 -PCU H2C H2C H H 0 9.626 -21.268 43.080 -PCU H3C H3C H H 0 12.073 -21.235 42.836 -PCU H7C H7C H H 0 13.532 -21.121 39.475 -PCU H8C H8C H H 0 15.229 -22.676 39.387 -PCU HMC1 HMC1 H H 0 18.124 -22.673 41.315 -PCU HMC2 HMC2 H H 0 17.461 -23.301 40.019 -PCU HMC3 HMC3 H H 0 17.051 -23.832 41.456 -PCU H9C H9C H H 0 16.882 -21.119 42.672 -PCU H0C H0C H H 0 15.203 -19.548 42.803 -PCU H2D H2D H H 0 14.925 -17.883 39.493 -PCU H3D H3D H H 0 14.784 -15.428 39.441 -PCU H7D H7D H H 0 14.533 -12.735 39.833 -PCU H8D H8D H H 0 16.046 -11.207 40.659 -PCU HMD1 HMD1 H H 0 16.253 -10.083 43.942 -PCU HMD2 HMD2 H H 0 16.730 -9.779 42.462 -PCU HMD3 HMD3 H H 0 17.431 -10.927 43.301 -PCU H9D H9D H H 0 14.892 -12.021 44.395 -PCU H0D H0D H H 0 13.374 -13.566 43.615 +PCU CU CU CU CU 4.00 10.565 -16.813 41.533 +PCU NA NA N NRD5 -1 10.446 -14.760 41.370 +PCU C1A C1A C CR5 0 11.449 -13.955 40.873 +PCU C2A C2A C CR15 0 10.858 -12.832 40.308 +PCU C3A C3A C CR15 0 9.549 -12.888 40.529 +PCU C4A C4A C CR5 0 9.273 -14.042 41.248 +PCU C5A C5A C C 0 7.958 -14.461 41.618 +PCU C6A C6A C CR6 0 6.895 -13.408 41.820 +PCU C7A C7A C CR16 0 7.145 -12.246 42.561 +PCU C8A C8A C CR16 0 6.177 -11.286 42.704 +PCU NPA NPA N NR6 0 4.972 -11.415 42.093 +PCU CMA CMA C CH3 0 3.917 -10.370 42.283 +PCU C9A C9A C CR16 0 4.728 -12.492 41.303 +PCU C0A C0A C CR16 0 5.675 -13.471 41.137 +PCU NB NB N NRD5 -1 8.502 -16.913 41.666 +PCU C1B C1B C CR5 0 7.646 -15.840 41.858 +PCU C2B C2B C CR15 0 6.466 -16.327 42.405 +PCU C3B C3B C CR15 0 6.556 -17.650 42.492 +PCU C4B C4B C CR5 0 7.783 -18.048 41.977 +PCU C5B C5B C C 0 8.233 -19.406 41.972 +PCU C6B C6B C CR6 0 7.152 -20.458 41.911 +PCU C7B C7B C CR16 0 7.119 -21.543 42.795 +PCU C8B C8B C CR16 0 6.147 -22.504 42.690 +PCU NPB NPB N NR6 0 5.207 -22.440 41.712 +PCU CMB CMB C CH3 0 4.144 -23.489 41.624 +PCU C9B C9B C CR16 0 5.247 -21.432 40.804 +PCU C0B C0B C CR16 0 6.208 -20.457 40.876 +PCU NC NC N NRD5 -1 10.692 -18.859 41.809 +PCU C1C C1C C CR5 0 9.630 -19.750 41.926 +PCU C2C C2C C CR15 0 10.158 -21.030 41.982 +PCU C3C C3C C CR15 0 11.480 -20.955 41.922 +PCU C4C C4C C CR5 0 11.851 -19.623 41.786 +PCU C5C C5C C C 0 13.204 -19.134 41.718 +PCU C6C C6C C CR6 0 14.352 -20.112 41.666 +PCU C7C C7C C CR16 0 14.410 -21.133 40.710 +PCU C8C C8C C CR16 0 15.449 -22.028 40.704 +PCU NPC NPC N NR6 0 16.420 -21.973 41.651 +PCU CMC CMC C CH3 0 17.561 -22.941 41.615 +PCU C9C C9C C CR16 0 16.340 -21.053 42.648 +PCU C0C C0C C CR16 0 15.313 -20.145 42.684 +PCU ND ND N NRD5 -1 12.616 -16.721 41.269 +PCU C1D C1D C CR5 0 13.522 -17.748 41.493 +PCU C2D C2D C CR15 0 14.801 -17.203 41.431 +PCU C3D C3D C CR15 0 14.702 -15.902 41.190 +PCU C4D C4D C CR5 0 13.363 -15.570 41.050 +PCU C5D C5D C C 0 12.845 -14.253 40.801 +PCU C6D C6D C CR6 0 13.780 -13.078 40.642 +PCU C7D C7D C CR16 0 14.812 -13.081 39.696 +PCU C8D C8D C CR16 0 15.662 -12.011 39.583 +PCU NPD NPD N NR6 0 15.546 -10.940 40.411 +PCU CMD CMD C CH3 0 16.471 -9.774 40.262 +PCU C9D C9D C CR16 0 14.604 -10.941 41.388 +PCU C0D C0D C CR16 0 13.738 -11.995 41.528 +PCU H2A H2A H H 0 11.310 -12.130 39.869 +PCU H3A H3A H H 0 8.921 -12.234 40.271 +PCU H7A H7A H H 0 7.983 -12.122 42.971 +PCU H8A H8A H H 0 6.354 -10.523 43.238 +PCU HMA1 HMA1 H H 0 3.358 -10.318 41.489 +PCU HMA2 HMA2 H H 0 4.334 -9.505 42.437 +PCU HMA3 HMA3 H H 0 3.367 -10.603 43.048 +PCU H9A H9A H H 0 3.895 -12.571 40.858 +PCU H0A H0A H H 0 5.499 -14.192 40.557 +PCU H2B H2B H H 0 5.718 -15.815 42.660 +PCU H3B H3B H H 0 5.881 -18.224 42.813 +PCU H7B H7B H H 0 7.762 -21.610 43.480 +PCU H8B H8B H H 0 6.133 -23.221 43.310 +PCU HMB1 HMB1 H H 0 3.337 -23.110 41.236 +PCU HMB2 HMB2 H H 0 3.942 -23.830 42.512 +PCU HMB3 HMB3 H H 0 4.457 -24.219 41.064 +PCU H9B H9B H H 0 4.603 -21.400 40.109 +PCU H0B H0B H H 0 6.234 -19.782 40.220 +PCU H2C H2C H H 0 9.667 -21.827 42.061 +PCU H3C H3C H H 0 12.063 -21.692 41.945 +PCU H7C H7C H H 0 13.731 -21.208 40.062 +PCU H8C H8C H H 0 15.487 -22.693 40.029 +PCU HMC1 HMC1 H H 0 18.356 -22.527 41.992 +PCU HMC2 HMC2 H H 0 17.743 -23.202 40.696 +PCU HMC3 HMC3 H H 0 17.332 -23.729 42.134 +PCU H9C H9C H H 0 16.999 -21.037 43.328 +PCU H0C H0C H H 0 15.256 -19.538 43.402 +PCU H2D H2D H H 0 15.609 -17.668 41.550 +PCU H3D H3D H H 0 15.430 -15.312 41.110 +PCU H7D H7D H H 0 14.925 -13.824 39.128 +PCU H8D H8D H H 0 16.338 -12.021 38.919 +PCU HMD1 HMD1 H H 0 16.023 -8.958 40.545 +PCU HMD2 HMD2 H H 0 16.740 -9.682 39.331 +PCU HMD3 HMD3 H H 0 17.259 -9.914 40.811 +PCU H9D H9D H H 0 14.542 -10.206 41.983 +PCU H0D H0D H H 0 13.111 -11.988 42.232 loop_ _chem_comp_tree.comp_id @@ -322,10 +321,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PCU CU NA SING n 1.99 0.05 1.99 0.05 -PCU CU NB SING n 1.99 0.05 1.99 0.05 -PCU CU NC SING n 1.99 0.05 1.99 0.05 -PCU CU ND SING n 1.99 0.05 1.99 0.05 +PCU CU NA SINGLE n 1.99 0.05 1.99 0.05 +PCU CU NB SINGLE n 1.99 0.05 1.99 0.05 +PCU CU NC SINGLE n 1.99 0.05 1.99 0.05 +PCU CU ND SINGLE n 1.99 0.05 1.99 0.05 PCU NA C1A SINGLE y 1.359 0.0200 1.359 0.0200 PCU NA C4A SINGLE y 1.359 0.0200 1.359 0.0200 PCU C1A C2A DOUBLE y 1.383 0.0200 1.383 0.0200 @@ -430,172 +429,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PCU C1A NA C4A 106.256 1.50 -PCU NA C1A C2A 108.433 1.50 -PCU NA C1A C5D 122.598 3.00 -PCU C2A C1A C5D 128.970 3.00 -PCU C1A C2A C3A 108.440 3.00 -PCU C1A C2A H2A 125.316 3.00 -PCU C3A C2A H2A 126.244 1.50 -PCU C2A C3A C4A 108.440 3.00 -PCU C2A C3A H3A 126.244 1.50 -PCU C4A C3A H3A 125.316 3.00 -PCU NA C4A C3A 108.433 1.50 -PCU NA C4A C5A 122.598 3.00 -PCU C3A C4A C5A 128.970 3.00 -PCU C4A C5A C6A 119.204 3.00 -PCU C4A C5A C1B 121.591 3.00 -PCU C6A C5A C1B 119.204 3.00 -PCU C5A C6A C7A 121.225 1.50 -PCU C5A C6A C0A 121.225 1.50 -PCU C7A C6A C0A 117.550 1.50 -PCU C6A C7A C8A 120.298 1.50 -PCU C6A C7A H7A 120.019 1.50 -PCU C8A C7A H7A 119.682 1.50 -PCU C7A C8A NPA 120.828 1.50 -PCU C7A C8A H8A 119.789 1.50 -PCU NPA C8A H8A 119.383 1.50 -PCU C8A NPA CMA 119.901 1.50 -PCU C8A NPA C9A 120.198 1.50 -PCU CMA NPA C9A 119.901 1.50 -PCU NPA CMA HMA1 109.504 1.50 -PCU NPA CMA HMA2 109.504 1.50 -PCU NPA CMA HMA3 109.504 1.50 -PCU HMA1 CMA HMA2 109.444 1.72 -PCU HMA1 CMA HMA3 109.444 1.72 -PCU HMA2 CMA HMA3 109.444 1.72 -PCU NPA C9A C0A 120.828 1.50 -PCU NPA C9A H9A 119.383 1.50 -PCU C0A C9A H9A 119.789 1.50 -PCU C6A C0A C9A 120.298 1.50 -PCU C6A C0A H0A 120.019 1.50 -PCU C9A C0A H0A 119.682 1.50 -PCU C1B NB C4B 106.256 1.50 -PCU C5A C1B NB 122.598 3.00 -PCU C5A C1B C2B 128.970 3.00 -PCU NB C1B C2B 108.433 1.50 -PCU C1B C2B C3B 108.440 3.00 -PCU C1B C2B H2B 125.316 3.00 -PCU C3B C2B H2B 126.244 1.50 -PCU C2B C3B C4B 108.440 3.00 -PCU C2B C3B H3B 126.244 1.50 -PCU C4B C3B H3B 125.316 3.00 -PCU NB C4B C3B 108.433 1.50 -PCU NB C4B C5B 122.598 3.00 -PCU C3B C4B C5B 128.970 3.00 -PCU C4B C5B C6B 119.204 3.00 -PCU C4B C5B C1C 121.591 3.00 -PCU C6B C5B C1C 119.204 3.00 -PCU C5B C6B C7B 121.225 1.50 -PCU C5B C6B C0B 121.225 1.50 -PCU C7B C6B C0B 117.550 1.50 -PCU C6B C7B C8B 120.298 1.50 -PCU C6B C7B H7B 120.019 1.50 -PCU C8B C7B H7B 119.682 1.50 -PCU C7B C8B NPB 120.828 1.50 -PCU C7B C8B H8B 119.789 1.50 -PCU NPB C8B H8B 119.383 1.50 -PCU C8B NPB CMB 119.901 1.50 -PCU C8B NPB C9B 120.198 1.50 -PCU CMB NPB C9B 119.901 1.50 -PCU NPB CMB HMB1 109.504 1.50 -PCU NPB CMB HMB2 109.504 1.50 -PCU NPB CMB HMB3 109.504 1.50 -PCU HMB1 CMB HMB2 109.444 1.72 -PCU HMB1 CMB HMB3 109.444 1.72 -PCU HMB2 CMB HMB3 109.444 1.72 -PCU NPB C9B C0B 120.828 1.50 -PCU NPB C9B H9B 119.383 1.50 -PCU C0B C9B H9B 119.789 1.50 -PCU C6B C0B C9B 120.298 1.50 -PCU C6B C0B H0B 120.019 1.50 -PCU C9B C0B H0B 119.682 1.50 -PCU C1C NC C4C 106.256 1.50 -PCU C5B C1C NC 122.598 3.00 -PCU C5B C1C C2C 128.970 3.00 -PCU NC C1C C2C 108.433 1.50 -PCU C1C C2C C3C 108.440 3.00 -PCU C1C C2C H2C 125.316 3.00 -PCU C3C C2C H2C 126.244 1.50 -PCU C2C C3C C4C 108.440 3.00 -PCU C2C C3C H3C 126.244 1.50 -PCU C4C C3C H3C 125.316 3.00 -PCU NC C4C C3C 108.433 1.50 -PCU NC C4C C5C 122.598 3.00 -PCU C3C C4C C5C 128.970 3.00 -PCU C4C C5C C6C 119.204 3.00 -PCU C4C C5C C1D 121.591 3.00 -PCU C6C C5C C1D 119.204 3.00 -PCU C5C C6C C7C 121.225 1.50 -PCU C5C C6C C0C 121.225 1.50 -PCU C7C C6C C0C 117.550 1.50 -PCU C6C C7C C8C 120.298 1.50 -PCU C6C C7C H7C 120.019 1.50 -PCU C8C C7C H7C 119.682 1.50 -PCU C7C C8C NPC 120.828 1.50 -PCU C7C C8C H8C 119.789 1.50 -PCU NPC C8C H8C 119.383 1.50 -PCU C8C NPC CMC 119.901 1.50 -PCU C8C NPC C9C 120.198 1.50 -PCU CMC NPC C9C 119.901 1.50 -PCU NPC CMC HMC1 109.504 1.50 -PCU NPC CMC HMC2 109.504 1.50 -PCU NPC CMC HMC3 109.504 1.50 -PCU HMC1 CMC HMC2 109.444 1.72 -PCU HMC1 CMC HMC3 109.444 1.72 -PCU HMC2 CMC HMC3 109.444 1.72 -PCU NPC C9C C0C 120.828 1.50 -PCU NPC C9C H9C 119.383 1.50 -PCU C0C C9C H9C 119.789 1.50 -PCU C6C C0C C9C 120.298 1.50 -PCU C6C C0C H0C 120.019 1.50 -PCU C9C C0C H0C 119.682 1.50 -PCU C1D ND C4D 106.256 1.50 -PCU C5C C1D ND 122.598 3.00 -PCU C5C C1D C2D 128.970 3.00 -PCU ND C1D C2D 108.433 1.50 -PCU C1D C2D C3D 108.440 3.00 -PCU C1D C2D H2D 125.316 3.00 -PCU C3D C2D H2D 126.244 1.50 -PCU C2D C3D C4D 108.440 3.00 -PCU C2D C3D H3D 126.244 1.50 -PCU C4D C3D H3D 125.316 3.00 -PCU ND C4D C3D 108.433 1.50 -PCU ND C4D C5D 122.598 3.00 -PCU C3D C4D C5D 128.970 3.00 -PCU C1A C5D C4D 121.591 3.00 -PCU C1A C5D C6D 119.204 3.00 -PCU C4D C5D C6D 119.204 3.00 -PCU C5D C6D C7D 121.225 1.50 -PCU C5D C6D C0D 121.225 1.50 -PCU C7D C6D C0D 117.550 1.50 -PCU C6D C7D C8D 120.298 1.50 -PCU C6D C7D H7D 120.019 1.50 -PCU C8D C7D H7D 119.682 1.50 -PCU C7D C8D NPD 120.828 1.50 -PCU C7D C8D H8D 119.789 1.50 -PCU NPD C8D H8D 119.383 1.50 -PCU C8D NPD CMD 119.901 1.50 -PCU C8D NPD C9D 120.198 1.50 -PCU CMD NPD C9D 119.901 1.50 -PCU NPD CMD HMD1 109.504 1.50 -PCU NPD CMD HMD2 109.504 1.50 -PCU NPD CMD HMD3 109.504 1.50 -PCU HMD1 CMD HMD2 109.444 1.72 -PCU HMD1 CMD HMD3 109.444 1.72 -PCU HMD2 CMD HMD3 109.444 1.72 -PCU NPD C9D C0D 120.828 1.50 -PCU NPD C9D H9D 119.383 1.50 -PCU C0D C9D H9D 119.789 1.50 -PCU C6D C0D C9D 120.298 1.50 -PCU C6D C0D H0D 120.019 1.50 -PCU C9D C0D H0D 119.682 1.50 -PCU NC CU NB 90.0 5.0 -PCU NC CU NA 180.0 5.0 -PCU NC CU ND 90.0 5.0 -PCU NB CU NA 90.0 5.0 -PCU NB CU ND 180.0 5.0 -PCU NA CU ND 90.0 5.0 +PCU CU NA C1A 126.8720 5.0 +PCU CU NA C4A 126.8720 5.0 +PCU CU NB C1B 126.8720 5.0 +PCU CU NB C4B 126.8720 5.0 +PCU CU NC C1C 126.8720 5.0 +PCU CU NC C4C 126.8720 5.0 +PCU CU ND C1D 126.8720 5.0 +PCU CU ND C4D 126.8720 5.0 +PCU C1A NA C4A 106.256 1.50 +PCU NA C1A C2A 108.433 1.50 +PCU NA C1A C5D 122.598 3.00 +PCU C2A C1A C5D 128.970 3.00 +PCU C1A C2A C3A 108.440 3.00 +PCU C1A C2A H2A 125.316 3.00 +PCU C3A C2A H2A 126.244 1.50 +PCU C2A C3A C4A 108.440 3.00 +PCU C2A C3A H3A 126.244 1.50 +PCU C4A C3A H3A 125.316 3.00 +PCU NA C4A C3A 108.433 1.50 +PCU NA C4A C5A 122.598 3.00 +PCU C3A C4A C5A 128.970 3.00 +PCU C4A C5A C6A 119.204 3.00 +PCU C4A C5A C1B 121.591 3.00 +PCU C6A C5A C1B 119.204 3.00 +PCU C5A C6A C7A 121.225 1.50 +PCU C5A C6A C0A 121.225 1.50 +PCU C7A C6A C0A 117.550 1.50 +PCU C6A C7A C8A 120.298 1.50 +PCU C6A C7A H7A 120.019 1.50 +PCU C8A C7A H7A 119.682 1.50 +PCU C7A C8A NPA 120.828 1.50 +PCU C7A C8A H8A 119.789 1.50 +PCU NPA C8A H8A 119.383 1.50 +PCU C8A NPA CMA 119.901 1.50 +PCU C8A NPA C9A 120.198 1.50 +PCU CMA NPA C9A 119.901 1.50 +PCU NPA CMA HMA1 109.504 1.50 +PCU NPA CMA HMA2 109.504 1.50 +PCU NPA CMA HMA3 109.504 1.50 +PCU HMA1 CMA HMA2 109.444 1.72 +PCU HMA1 CMA HMA3 109.444 1.72 +PCU HMA2 CMA HMA3 109.444 1.72 +PCU NPA C9A C0A 120.828 1.50 +PCU NPA C9A H9A 119.383 1.50 +PCU C0A C9A H9A 119.789 1.50 +PCU C6A C0A C9A 120.298 1.50 +PCU C6A C0A H0A 120.019 1.50 +PCU C9A C0A H0A 119.682 1.50 +PCU C1B NB C4B 106.256 1.50 +PCU C5A C1B NB 122.598 3.00 +PCU C5A C1B C2B 128.970 3.00 +PCU NB C1B C2B 108.433 1.50 +PCU C1B C2B C3B 108.440 3.00 +PCU C1B C2B H2B 125.316 3.00 +PCU C3B C2B H2B 126.244 1.50 +PCU C2B C3B C4B 108.440 3.00 +PCU C2B C3B H3B 126.244 1.50 +PCU C4B C3B H3B 125.316 3.00 +PCU NB C4B C3B 108.433 1.50 +PCU NB C4B C5B 122.598 3.00 +PCU C3B C4B C5B 128.970 3.00 +PCU C4B C5B C6B 119.204 3.00 +PCU C4B C5B C1C 121.591 3.00 +PCU C6B C5B C1C 119.204 3.00 +PCU C5B C6B C7B 121.225 1.50 +PCU C5B C6B C0B 121.225 1.50 +PCU C7B C6B C0B 117.550 1.50 +PCU C6B C7B C8B 120.298 1.50 +PCU C6B C7B H7B 120.019 1.50 +PCU C8B C7B H7B 119.682 1.50 +PCU C7B C8B NPB 120.828 1.50 +PCU C7B C8B H8B 119.789 1.50 +PCU NPB C8B H8B 119.383 1.50 +PCU C8B NPB CMB 119.901 1.50 +PCU C8B NPB C9B 120.198 1.50 +PCU CMB NPB C9B 119.901 1.50 +PCU NPB CMB HMB1 109.504 1.50 +PCU NPB CMB HMB2 109.504 1.50 +PCU NPB CMB HMB3 109.504 1.50 +PCU HMB1 CMB HMB2 109.444 1.72 +PCU HMB1 CMB HMB3 109.444 1.72 +PCU HMB2 CMB HMB3 109.444 1.72 +PCU NPB C9B C0B 120.828 1.50 +PCU NPB C9B H9B 119.383 1.50 +PCU C0B C9B H9B 119.789 1.50 +PCU C6B C0B C9B 120.298 1.50 +PCU C6B C0B H0B 120.019 1.50 +PCU C9B C0B H0B 119.682 1.50 +PCU C1C NC C4C 106.256 1.50 +PCU C5B C1C NC 122.598 3.00 +PCU C5B C1C C2C 128.970 3.00 +PCU NC C1C C2C 108.433 1.50 +PCU C1C C2C C3C 108.440 3.00 +PCU C1C C2C H2C 125.316 3.00 +PCU C3C C2C H2C 126.244 1.50 +PCU C2C C3C C4C 108.440 3.00 +PCU C2C C3C H3C 126.244 1.50 +PCU C4C C3C H3C 125.316 3.00 +PCU NC C4C C3C 108.433 1.50 +PCU NC C4C C5C 122.598 3.00 +PCU C3C C4C C5C 128.970 3.00 +PCU C4C C5C C6C 119.204 3.00 +PCU C4C C5C C1D 121.591 3.00 +PCU C6C C5C C1D 119.204 3.00 +PCU C5C C6C C7C 121.225 1.50 +PCU C5C C6C C0C 121.225 1.50 +PCU C7C C6C C0C 117.550 1.50 +PCU C6C C7C C8C 120.298 1.50 +PCU C6C C7C H7C 120.019 1.50 +PCU C8C C7C H7C 119.682 1.50 +PCU C7C C8C NPC 120.828 1.50 +PCU C7C C8C H8C 119.789 1.50 +PCU NPC C8C H8C 119.383 1.50 +PCU C8C NPC CMC 119.901 1.50 +PCU C8C NPC C9C 120.198 1.50 +PCU CMC NPC C9C 119.901 1.50 +PCU NPC CMC HMC1 109.504 1.50 +PCU NPC CMC HMC2 109.504 1.50 +PCU NPC CMC HMC3 109.504 1.50 +PCU HMC1 CMC HMC2 109.444 1.72 +PCU HMC1 CMC HMC3 109.444 1.72 +PCU HMC2 CMC HMC3 109.444 1.72 +PCU NPC C9C C0C 120.828 1.50 +PCU NPC C9C H9C 119.383 1.50 +PCU C0C C9C H9C 119.789 1.50 +PCU C6C C0C C9C 120.298 1.50 +PCU C6C C0C H0C 120.019 1.50 +PCU C9C C0C H0C 119.682 1.50 +PCU C1D ND C4D 106.256 1.50 +PCU C5C C1D ND 122.598 3.00 +PCU C5C C1D C2D 128.970 3.00 +PCU ND C1D C2D 108.433 1.50 +PCU C1D C2D C3D 108.440 3.00 +PCU C1D C2D H2D 125.316 3.00 +PCU C3D C2D H2D 126.244 1.50 +PCU C2D C3D C4D 108.440 3.00 +PCU C2D C3D H3D 126.244 1.50 +PCU C4D C3D H3D 125.316 3.00 +PCU ND C4D C3D 108.433 1.50 +PCU ND C4D C5D 122.598 3.00 +PCU C3D C4D C5D 128.970 3.00 +PCU C1A C5D C4D 121.591 3.00 +PCU C1A C5D C6D 119.204 3.00 +PCU C4D C5D C6D 119.204 3.00 +PCU C5D C6D C7D 121.225 1.50 +PCU C5D C6D C0D 121.225 1.50 +PCU C7D C6D C0D 117.550 1.50 +PCU C6D C7D C8D 120.298 1.50 +PCU C6D C7D H7D 120.019 1.50 +PCU C8D C7D H7D 119.682 1.50 +PCU C7D C8D NPD 120.828 1.50 +PCU C7D C8D H8D 119.789 1.50 +PCU NPD C8D H8D 119.383 1.50 +PCU C8D NPD CMD 119.901 1.50 +PCU C8D NPD C9D 120.198 1.50 +PCU CMD NPD C9D 119.901 1.50 +PCU NPD CMD HMD1 109.504 1.50 +PCU NPD CMD HMD2 109.504 1.50 +PCU NPD CMD HMD3 109.504 1.50 +PCU HMD1 CMD HMD2 109.444 1.72 +PCU HMD1 CMD HMD3 109.444 1.72 +PCU HMD2 CMD HMD3 109.444 1.72 +PCU NPD C9D C0D 120.828 1.50 +PCU NPD C9D H9D 119.383 1.50 +PCU C0D C9D H9D 119.789 1.50 +PCU C6D C0D C9D 120.298 1.50 +PCU C6D C0D H0D 120.019 1.50 +PCU C9D C0D H0D 119.682 1.50 +PCU NC CU NB 90.1 5.84 +PCU NC CU NA 180.0 9.61 +PCU NC CU ND 90.1 5.84 +PCU NB CU NA 90.1 5.84 +PCU NB CU ND 180.0 9.61 +PCU NA CU ND 90.1 5.84 loop_ _chem_comp_tor.comp_id @@ -607,120 +614,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PCU const_81 C2A C1A NA C4A 0.000 0.0 1 -PCU const_137 C3A C4A NA C1A 0.000 0.0 1 -PCU sp2_sp2_17 C6A C0A C9A NPA 0.000 5.0 1 -PCU sp2_sp2_20 H0A C0A C9A H9A 0.000 5.0 1 -PCU const_95 C2B C1B NB C4B 0.000 0.0 1 -PCU const_159 C3B C4B NB C1B 0.000 0.0 1 -PCU const_97 NB C1B C2B C3B 0.000 0.0 1 -PCU const_100 C5A C1B C2B H2B 0.000 0.0 1 -PCU const_101 C1B C2B C3B C4B 0.000 0.0 1 -PCU const_104 H2B C2B C3B H3B 0.000 0.0 1 -PCU const_105 C2B C3B C4B NB 0.000 0.0 1 -PCU const_108 H3B C3B C4B C5B 0.000 0.0 1 -PCU sp2_sp2_161 C3B C4B C5B C6B 180.000 5.0 2 -PCU sp2_sp2_164 NB C4B C5B C1C 180.000 5.0 2 -PCU sp2_sp2_165 C4B C5B C6B C7B 180.000 5.0 2 -PCU sp2_sp2_168 C1C C5B C6B C0B 180.000 5.0 2 -PCU sp2_sp2_169 C2C C1C C5B C4B 180.000 5.0 2 -PCU sp2_sp2_172 NC C1C C5B C6B 180.000 5.0 2 -PCU sp2_sp2_21 C0B C6B C7B C8B 0.000 5.0 1 -PCU sp2_sp2_24 C5B C6B C7B H7B 0.000 5.0 1 -PCU sp2_sp2_173 C9B C0B C6B C7B 0.000 5.0 1 -PCU sp2_sp2_176 H0B C0B C6B C5B 0.000 5.0 1 -PCU const_83 NA C1A C2A C3A 0.000 0.0 1 -PCU const_86 C5D C1A C2A H2A 0.000 0.0 1 -PCU sp2_sp2_139 C2A C1A C5D C4D 180.000 5.0 2 -PCU sp2_sp2_142 NA C1A C5D C6D 180.000 5.0 2 -PCU sp2_sp2_25 C6B C7B C8B NPB 0.000 5.0 1 -PCU sp2_sp2_28 H7B C7B C8B H8B 0.000 5.0 1 -PCU sp2_sp2_29 C7B C8B NPB C9B 0.000 5.0 1 -PCU sp2_sp2_32 H8B C8B NPB CMB 0.000 5.0 1 -PCU sp2_sp3_7 C8B NPB CMB HMB1 150.000 20.0 6 -PCU sp2_sp2_33 C0B C9B NPB C8B 0.000 5.0 1 -PCU sp2_sp2_36 H9B C9B NPB CMB 0.000 5.0 1 -PCU sp2_sp2_37 C6B C0B C9B NPB 0.000 5.0 1 -PCU sp2_sp2_40 H0B C0B C9B H9B 0.000 5.0 1 -PCU const_109 C2C C1C NC C4C 0.000 0.0 1 -PCU const_177 C3C C4C NC C1C 0.000 0.0 1 -PCU const_111 NC C1C C2C C3C 0.000 0.0 1 -PCU const_114 C5B C1C C2C H2C 0.000 0.0 1 -PCU const_115 C1C C2C C3C C4C 0.000 0.0 1 -PCU const_118 H2C C2C C3C H3C 0.000 0.0 1 -PCU const_119 C2C C3C C4C NC 0.000 0.0 1 -PCU const_122 H3C C3C C4C C5C 0.000 0.0 1 -PCU const_87 C1A C2A C3A C4A 0.000 0.0 1 -PCU const_90 H2A C2A C3A H3A 0.000 0.0 1 -PCU sp2_sp2_179 C3C C4C C5C C6C 180.000 5.0 2 -PCU sp2_sp2_182 NC C4C C5C C1D 180.000 5.0 2 -PCU sp2_sp2_183 C4C C5C C6C C7C 180.000 5.0 2 -PCU sp2_sp2_186 C1D C5C C6C C0C 180.000 5.0 2 -PCU sp2_sp2_187 C2D C1D C5C C4C 180.000 5.0 2 -PCU sp2_sp2_190 ND C1D C5C C6C 180.000 5.0 2 -PCU sp2_sp2_41 C0C C6C C7C C8C 0.000 5.0 1 -PCU sp2_sp2_44 C5C C6C C7C H7C 0.000 5.0 1 -PCU sp2_sp2_191 C9C C0C C6C C7C 0.000 5.0 1 -PCU sp2_sp2_194 H0C C0C C6C C5C 0.000 5.0 1 -PCU sp2_sp2_45 C6C C7C C8C NPC 0.000 5.0 1 -PCU sp2_sp2_48 H7C C7C C8C H8C 0.000 5.0 1 -PCU sp2_sp2_49 C7C C8C NPC C9C 0.000 5.0 1 -PCU sp2_sp2_52 H8C C8C NPC CMC 0.000 5.0 1 -PCU sp2_sp3_13 C8C NPC CMC HMC1 150.000 20.0 6 -PCU sp2_sp2_53 C0C C9C NPC C8C 0.000 5.0 1 -PCU sp2_sp2_56 H9C C9C NPC CMC 0.000 5.0 1 -PCU sp2_sp2_57 C6C C0C C9C NPC 0.000 5.0 1 -PCU sp2_sp2_60 H0C C0C C9C H9C 0.000 5.0 1 -PCU const_123 C2D C1D ND C4D 0.000 0.0 1 -PCU const_195 C3D C4D ND C1D 0.000 0.0 1 -PCU const_91 C2A C3A C4A NA 0.000 0.0 1 -PCU const_94 H3A C3A C4A C5A 0.000 0.0 1 -PCU const_125 ND C1D C2D C3D 0.000 0.0 1 -PCU const_128 C5C C1D C2D H2D 0.000 0.0 1 -PCU const_129 C1D C2D C3D C4D 0.000 0.0 1 -PCU const_132 H2D C2D C3D H3D 0.000 0.0 1 -PCU const_133 C2D C3D C4D ND 0.000 0.0 1 -PCU const_136 H3D C3D C4D C5D 0.000 0.0 1 -PCU sp2_sp2_197 C3D C4D C5D C1A 180.000 5.0 2 -PCU sp2_sp2_200 ND C4D C5D C6D 180.000 5.0 2 -PCU sp2_sp2_201 C1A C5D C6D C7D 180.000 5.0 2 -PCU sp2_sp2_204 C4D C5D C6D C0D 180.000 5.0 2 -PCU sp2_sp2_61 C0D C6D C7D C8D 0.000 5.0 1 -PCU sp2_sp2_64 C5D C6D C7D H7D 0.000 5.0 1 -PCU sp2_sp2_205 C9D C0D C6D C7D 0.000 5.0 1 -PCU sp2_sp2_208 H0D C0D C6D C5D 0.000 5.0 1 -PCU sp2_sp2_65 C6D C7D C8D NPD 0.000 5.0 1 -PCU sp2_sp2_68 H7D C7D C8D H8D 0.000 5.0 1 -PCU sp2_sp2_69 C7D C8D NPD C9D 0.000 5.0 1 -PCU sp2_sp2_72 H8D C8D NPD CMD 0.000 5.0 1 -PCU sp2_sp3_19 C8D NPD CMD HMD1 150.000 20.0 6 -PCU sp2_sp2_73 C0D C9D NPD C8D 0.000 5.0 1 -PCU sp2_sp2_76 H9D C9D NPD CMD 0.000 5.0 1 -PCU sp2_sp2_143 C3A C4A C5A C6A 180.000 5.0 2 -PCU sp2_sp2_146 NA C4A C5A C1B 180.000 5.0 2 -PCU sp2_sp2_77 C6D C0D C9D NPD 0.000 5.0 1 -PCU sp2_sp2_80 H0D C0D C9D H9D 0.000 5.0 1 -PCU sp2_sp2_151 C2B C1B C5A C4A 180.000 5.0 2 -PCU sp2_sp2_154 NB C1B C5A C6A 180.000 5.0 2 -PCU sp2_sp2_147 C4A C5A C6A C7A 180.000 5.0 2 -PCU sp2_sp2_150 C1B C5A C6A C0A 180.000 5.0 2 -PCU sp2_sp2_155 C9A C0A C6A C7A 0.000 5.0 1 -PCU sp2_sp2_158 H0A C0A C6A C5A 0.000 5.0 1 -PCU sp2_sp2_1 C0A C6A C7A C8A 0.000 5.0 1 -PCU sp2_sp2_4 C5A C6A C7A H7A 0.000 5.0 1 -PCU sp2_sp2_5 C6A C7A C8A NPA 0.000 5.0 1 -PCU sp2_sp2_8 H7A C7A C8A H8A 0.000 5.0 1 -PCU sp2_sp2_9 C7A C8A NPA C9A 0.000 5.0 1 -PCU sp2_sp2_12 H8A C8A NPA CMA 0.000 5.0 1 -PCU sp2_sp3_1 C8A NPA CMA HMA1 150.000 20.0 6 -PCU sp2_sp2_13 C0A C9A NPA C8A 0.000 5.0 1 -PCU sp2_sp2_16 H9A C9A NPA CMA 0.000 5.0 1 +PCU const_0 C5D C1A NA C4A 180.000 0.0 1 +PCU const_1 C5A C4A NA C1A 180.000 0.0 1 +PCU sp2_sp2_1 C6A C0A C9A NPA 0.000 5.0 1 +PCU const_2 C5A C1B NB C4B 180.000 0.0 1 +PCU const_3 C5B C4B NB C1B 180.000 0.0 1 +PCU const_4 C5A C1B C2B C3B 180.000 0.0 1 +PCU const_5 C1B C2B C3B C4B 0.000 0.0 1 +PCU const_6 C2B C3B C4B C5B 180.000 0.0 1 +PCU sp2_sp2_2 NB C4B C5B C6B 0.000 5.0 2 +PCU sp2_sp2_3 C4B C5B C6B C7B 180.000 5.0 2 +PCU sp2_sp2_4 NC C1C C5B C4B 0.000 5.0 2 +PCU sp2_sp2_5 C5B C6B C7B C8B 180.000 5.0 1 +PCU sp2_sp2_6 C9B C0B C6B C5B 180.000 5.0 1 +PCU const_7 C5D C1A C2A C3A 180.000 0.0 1 +PCU sp2_sp2_7 NA C1A C5D C4D 0.000 5.0 2 +PCU sp2_sp2_8 C6B C7B C8B NPB 0.000 5.0 1 +PCU sp2_sp2_9 C7B C8B NPB CMB 180.000 5.0 1 +PCU sp2_sp3_1 C8B NPB CMB HMB1 150.000 20.0 6 +PCU sp2_sp2_10 C0B C9B NPB CMB 180.000 5.0 1 +PCU sp2_sp2_11 C6B C0B C9B NPB 0.000 5.0 1 +PCU const_8 C5B C1C NC C4C 180.000 0.0 1 +PCU const_9 C5C C4C NC C1C 180.000 0.0 1 +PCU const_10 C5B C1C C2C C3C 180.000 0.0 1 +PCU const_11 C1C C2C C3C C4C 0.000 0.0 1 +PCU const_12 C2C C3C C4C C5C 180.000 0.0 1 +PCU const_13 C1A C2A C3A C4A 0.000 0.0 1 +PCU sp2_sp2_12 NC C4C C5C C6C 0.000 5.0 2 +PCU sp2_sp2_13 C4C C5C C6C C7C 180.000 5.0 2 +PCU sp2_sp2_14 ND C1D C5C C4C 0.000 5.0 2 +PCU sp2_sp2_15 C5C C6C C7C C8C 180.000 5.0 1 +PCU sp2_sp2_16 C9C C0C C6C C5C 180.000 5.0 1 +PCU sp2_sp2_17 C6C C7C C8C NPC 0.000 5.0 1 +PCU sp2_sp2_18 C7C C8C NPC CMC 180.000 5.0 1 +PCU sp2_sp3_2 C8C NPC CMC HMC1 150.000 20.0 6 +PCU sp2_sp2_19 C0C C9C NPC CMC 180.000 5.0 1 +PCU sp2_sp2_20 C6C C0C C9C NPC 0.000 5.0 1 +PCU const_14 C5C C1D ND C4D 180.000 0.0 1 +PCU const_15 C5D C4D ND C1D 180.000 0.0 1 +PCU const_16 C2A C3A C4A C5A 180.000 0.0 1 +PCU const_17 C5C C1D C2D C3D 180.000 0.0 1 +PCU const_18 C1D C2D C3D C4D 0.000 0.0 1 +PCU const_19 C2D C3D C4D C5D 180.000 0.0 1 +PCU sp2_sp2_21 ND C4D C5D C1A 0.000 5.0 2 +PCU sp2_sp2_22 C1A C5D C6D C7D 180.000 5.0 2 +PCU sp2_sp2_23 C5D C6D C7D C8D 180.000 5.0 1 +PCU sp2_sp2_24 C9D C0D C6D C5D 180.000 5.0 1 +PCU sp2_sp2_25 C6D C7D C8D NPD 0.000 5.0 1 +PCU sp2_sp2_26 C7D C8D NPD CMD 180.000 5.0 1 +PCU sp2_sp3_3 C8D NPD CMD HMD1 150.000 20.0 6 +PCU sp2_sp2_27 C0D C9D NPD CMD 180.000 5.0 1 +PCU sp2_sp2_28 NA C4A C5A C6A 0.000 5.0 2 +PCU sp2_sp2_29 C6D C0D C9D NPD 0.000 5.0 1 +PCU sp2_sp2_30 NB C1B C5A C4A 0.000 5.0 2 +PCU sp2_sp2_31 C4A C5A C6A C7A 180.000 5.0 2 +PCU sp2_sp2_32 C9A C0A C6A C5A 180.000 5.0 1 +PCU sp2_sp2_33 C5A C6A C7A C8A 180.000 5.0 1 +PCU sp2_sp2_34 C6A C7A C8A NPA 0.000 5.0 1 +PCU sp2_sp2_35 C7A C8A NPA CMA 180.000 5.0 1 +PCU sp2_sp3_4 C8A NPA CMA HMA1 150.000 20.0 6 +PCU sp2_sp2_36 C0A C9A NPA CMA 180.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PCU plan-33 CU 0.060 +PCU plan-33 NA 0.060 +PCU plan-33 C1A 0.060 +PCU plan-33 C4A 0.060 +PCU plan-34 CU 0.060 +PCU plan-34 NB 0.060 +PCU plan-34 C1B 0.060 +PCU plan-34 C4B 0.060 +PCU plan-35 CU 0.060 +PCU plan-35 NC 0.060 +PCU plan-35 C1C 0.060 +PCU plan-35 C4C 0.060 +PCU plan-36 CU 0.060 +PCU plan-36 ND 0.060 +PCU plan-36 C1D 0.060 +PCU plan-36 C4D 0.060 PCU plan-1 C1A 0.020 PCU plan-1 C2A 0.020 PCU plan-1 C3A 0.020 @@ -925,14 +900,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PCU acedrg 290 "dictionary generator" -PCU acedrg_database 12 "data source" -PCU rdkit 2019.09.1 "Chemoinformatics tool" -PCU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PCU servalcat 0.4.62 'optimization tool' +PCU acedrg 311 'dictionary generator' +PCU 'acedrg_database' 12 'data source' +PCU rdkit 2019.09.1 'Chemoinformatics tool' +PCU servalcat 0.4.93 'optimization tool' +PCU metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PDV.cif b/p/PDV.cif index 86023a4f10..cc7da7d34a 100644 --- a/p/PDV.cif +++ b/p/PDV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PDV PDV "Divanadate ion" NON-POLYMER 8 7 . data_comp_PDV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PDV V2 V2 V V 9.00 9.473 -2.783 9.519 -PDV V1 V1 V V 8.00 8.785 -2.952 7.164 -PDV O7 O7 O O -2 8.697 -3.318 11.208 -PDV O3 O3 O O -2 10.116 -2.290 7.823 -PDV O6 O6 O O -1 10.202 -4.214 9.368 -PDV O5 O5 O O -2 11.031 -2.101 10.431 -PDV O4 O4 O O -2 7.999 -3.393 8.518 -PDV O1 O1 O O -2 8.813 -4.498 6.679 -PDV O2 O2 O O -2 7.538 -2.004 6.751 -PDV HO6 HO6 H H 0 9.658 -4.859 9.566 +PDV V2 V2 V V 9.00 9.672 -2.892 9.558 +PDV V1 V1 V V 8.00 8.853 -2.802 7.106 +PDV O7 O7 O O -1 8.477 -2.981 11.070 +PDV O3 O3 O O -2 10.129 -2.177 7.903 +PDV O6 O6 O O -1 10.648 -4.161 9.735 +PDV O5 O5 O O -1 10.604 -1.437 10.417 +PDV O4 O4 O O -2 8.298 -3.507 8.466 +PDV O1 O1 O O -1 8.972 -4.256 6.402 +PDV O2 O2 O O -1 7.479 -1.953 6.985 +PDV HO6 HO6 H H 0 10.173 -4.878 9.834 loop_ _chem_comp_tree.comp_id @@ -73,15 +72,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PDV V2 O7 SING n 1.93 0.06 1.93 0.06 -PDV V2 O5 SING n 1.93 0.06 1.93 0.06 -PDV V2 O6 SING n 1.61 0.03 1.61 0.03 -PDV O3 V2 SING n 1.93 0.06 1.93 0.06 -PDV O4 V2 SING n 1.93 0.06 1.93 0.06 -PDV V1 O3 SING n 1.62 0.02 1.62 0.02 -PDV V1 O4 SING n 1.62 0.02 1.62 0.02 -PDV O1 V1 SING n 1.62 0.02 1.62 0.02 -PDV O2 V1 SING n 1.62 0.02 1.62 0.02 +PDV V2 O7 SINGLE n 1.93 0.06 1.93 0.06 +PDV V2 O5 SINGLE n 1.93 0.06 1.93 0.06 +PDV V2 O6 SINGLE n 1.61 0.03 1.61 0.03 +PDV O3 V2 SINGLE n 1.93 0.06 1.93 0.06 +PDV O4 V2 SINGLE n 1.93 0.06 1.93 0.06 +PDV V1 O3 SINGLE n 1.62 0.02 1.62 0.02 +PDV V1 O4 SINGLE n 1.62 0.02 1.62 0.02 +PDV O1 V1 SINGLE n 1.62 0.02 1.62 0.02 +PDV O2 V1 SINGLE n 1.62 0.02 1.62 0.02 PDV O6 HO6 SINGLE n 0.972 0.0180 0.866 0.0200 loop_ @@ -91,37 +90,33 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PDV V2 O6 HO6 109.47 5.0 -PDV O3 V1 O4 90.0 5.0 -PDV O3 V1 O1 120.001 5.0 -PDV O3 V1 O2 120.001 5.0 -PDV O4 V1 O1 90.0 5.0 -PDV O4 V1 O2 90.0 5.0 -PDV O1 V1 O2 119.999 5.0 -PDV O3 V2 O4 90.0 5.0 -PDV O3 V2 O5 90.0 5.0 -PDV O3 V2 O7 180.0 5.0 -PDV O3 V2 O6 90.0 5.0 -PDV O4 V2 O5 180.0 5.0 -PDV O4 V2 O7 90.0 5.0 -PDV O4 V2 O6 90.0 5.0 -PDV O5 V2 O7 90.0 5.0 -PDV O5 V2 O6 90.0 5.0 -PDV O7 V2 O6 90.0 5.0 +PDV V2 O6 HO6 109.47 5.0 +PDV V2 O3 V1 109.47 5.0 +PDV V2 O4 V1 109.47 5.0 +PDV O3 V1 O4 90.0 5.0 +PDV O3 V1 O1 120.0 5.0 +PDV O3 V1 O2 120.0 5.0 +PDV O4 V1 O1 90.0 5.0 +PDV O4 V1 O2 90.0 5.0 +PDV O1 V1 O2 120.0 5.0 +PDV O3 V2 O4 86.69 2.95 +PDV O3 V2 O5 86.69 2.95 +PDV O3 V2 O7 152.13 5.66 +PDV O3 V2 O6 103.81 3.11 +PDV O4 V2 O5 152.13 5.66 +PDV O4 V2 O7 86.69 2.95 +PDV O4 V2 O6 103.81 3.11 +PDV O5 V2 O7 86.69 2.95 +PDV O5 V2 O6 103.81 3.11 +PDV O7 V2 O6 103.81 3.11 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PDV acedrg 290 "dictionary generator" -PDV acedrg_database 12 "data source" -PDV rdkit 2019.09.1 "Chemoinformatics tool" -PDV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PDV servalcat 0.4.62 'optimization tool' +PDV acedrg 311 'dictionary generator' +PDV 'acedrg_database' 12 'data source' +PDV rdkit 2019.09.1 'Chemoinformatics tool' +PDV servalcat 0.4.93 'optimization tool' +PDV metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PFC.cif b/p/PFC.cif index fad5197c92..4ef838758e 100644 --- a/p/PFC.cif +++ b/p/PFC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PFC PFC PHENYLFERRICROCIN-IRON NON-POLYMER 103 55 . data_comp_PFC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,110 +20,110 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PFC FE FE FE FE 3.00 81.141 75.066 52.612 -PFC C1 C1 C C 0 84.421 70.914 55.070 -PFC C2 C2 C C 0 84.762 72.043 60.919 -PFC C3 C3 C C 0 82.800 74.703 50.672 -PFC C4 C4 C C 0 81.031 70.427 54.513 -PFC C5 C5 C C 0 85.257 70.147 58.319 -PFC C6 C6 C C 0 78.809 75.321 51.347 -PFC C7 C7 C C 0 80.415 71.641 57.275 -PFC C8 C8 C C 0 81.628 72.355 60.649 -PFC C9 C9 C C 0 81.542 76.456 54.788 -PFC C10 C10 C CH1 0 83.434 70.741 53.907 -PFC C11 C11 C CH1 0 86.068 71.603 60.235 -PFC C13 C13 C CH1 0 79.726 71.102 54.964 -PFC C14 C14 C CH2 0 85.623 69.713 56.907 -PFC C16 C16 C CH1 0 80.825 72.700 58.315 -PFC C17 C17 C CH2 0 82.437 71.453 61.569 -PFC C18 C18 C CH2 0 83.866 71.449 52.611 -PFC C21 C21 C CH2 0 79.072 71.691 53.701 -PFC C24 C24 C CH2 0 81.540 73.975 57.828 -PFC C25 C25 C CH2 0 83.048 71.117 51.344 -PFC C27 C27 C CH2 0 77.805 72.562 53.835 -PFC C29 C29 C CH2 0 82.838 73.839 57.003 -PFC C30 C30 C CH2 0 82.872 72.229 50.296 -PFC C32 C32 C CH2 0 77.564 73.596 52.709 -PFC C34 C34 C CH2 0 83.206 75.003 56.056 -PFC N1 N1 N NH1 0 82.119 71.205 54.329 -PFC N2 N2 N NH1 0 85.939 71.203 58.834 -PFC N3 N3 N NH1 0 79.962 72.032 56.066 -PFC N4 N4 N NH1 0 81.656 72.054 59.323 -PFC N5 N5 N NH0 0 82.268 73.473 50.783 -PFC N6 N6 N NH0 0 78.579 74.637 52.490 -PFC N7 N7 N NH1 0 84.547 69.887 55.929 -PFC N8 N8 N NH0 0 82.210 75.305 55.023 -PFC N9 N9 N NH1 0 83.779 71.139 61.078 -PFC O1 O1 O O 0 85.080 71.963 55.174 -PFC O2 O2 O O 0 84.664 73.224 61.283 -PFC O3 O3 O O 0 82.967 75.384 51.679 -PFC O4 O4 O O 0 81.033 69.199 54.342 -PFC O5 O5 O O 0 84.413 69.492 58.957 -PFC O6 O6 O O 0 79.950 75.722 51.097 -PFC O7 O7 O O 0 80.514 70.441 57.588 -PFC O8 O8 O O 0 81.374 76.816 53.623 -PFC O10 O10 O OC -1 81.134 73.307 51.405 -PFC O11 O11 O OC -1 79.321 74.880 53.532 -PFC O14 O14 O OC -1 82.076 74.290 54.213 -PFC O17 O17 O O 0 80.975 73.298 61.137 -PFC C35 C35 C CH3 0 77.666 75.652 50.401 -PFC C36 C36 C CH3 0 83.093 75.270 49.296 -PFC C37 C37 C CH3 0 80.943 77.278 55.918 -PFC C38 C38 C CH2 0 86.834 70.549 61.072 -PFC C39 C39 C CR6 0 88.242 70.267 60.598 -PFC C40 C40 C CR16 0 88.525 69.149 59.819 -PFC C41 C41 C CR16 0 89.294 71.117 60.929 -PFC C42 C42 C CR16 0 89.817 68.892 59.387 -PFC C43 C43 C CR16 0 90.583 70.856 60.492 -PFC C44 C44 C CR16 0 90.841 69.745 59.724 -PFC H10 H10 H H 0 83.375 69.767 53.710 -PFC H11 H11 H H 0 86.639 72.414 60.240 -PFC H13 H13 H H 0 79.126 70.386 55.306 -PFC H142 H142 H H 0 85.869 68.763 56.936 -PFC H141 H141 H H 0 86.417 70.206 56.609 -PFC H16 H16 H H 0 79.985 72.990 58.764 -PFC H172 H172 H H 0 81.940 70.616 61.698 -PFC H171 H171 H H 0 82.512 71.890 62.446 -PFC H182 H182 H H 0 84.803 71.222 52.437 -PFC H181 H181 H H 0 83.828 72.416 52.768 -PFC H212 H212 H H 0 78.853 70.943 53.106 -PFC H211 H211 H H 0 79.750 72.222 53.245 -PFC H242 H242 H H 0 81.748 74.518 58.617 -PFC H241 H241 H H 0 80.896 74.485 57.299 -PFC H252 H252 H H 0 82.151 70.815 51.607 -PFC H251 H251 H H 0 83.474 70.354 50.897 -PFC H272 H272 H H 0 77.827 73.044 54.690 -PFC H271 H271 H H 0 77.023 71.968 53.869 -PFC H292 H292 H H 0 82.793 73.020 56.466 -PFC H291 H291 H H 0 83.586 73.717 57.628 -PFC H302 H302 H H 0 82.323 71.881 49.582 -PFC H301 H301 H H 0 83.741 72.422 49.924 -PFC H322 H322 H H 0 76.722 74.031 52.891 -PFC H321 H321 H H 0 77.455 73.101 51.888 -PFC H342 H342 H H 0 84.039 74.782 55.623 -PFC H341 H341 H H 0 83.361 75.790 56.591 -PFC H1 H1 H H 0 82.023 72.064 54.468 -PFC H2 H2 H H 0 86.418 71.698 58.295 -PFC H3 H3 H H 0 79.836 72.883 55.924 -PFC H4 H4 H H 0 82.186 71.411 59.056 -PFC H7 H7 H H 0 83.970 69.215 55.885 -PFC H9 H9 H H 0 83.907 70.291 60.852 -PFC H353 H353 H H 0 76.922 76.016 50.904 -PFC H352 H352 H H 0 77.386 74.849 49.935 -PFC H351 H351 H H 0 77.964 76.308 49.753 -PFC H363 H363 H H 0 82.594 74.778 48.627 -PFC H362 H362 H H 0 84.042 75.194 49.112 -PFC H361 H361 H H 0 82.835 76.203 49.270 -PFC H373 H373 H H 0 80.808 76.723 56.697 -PFC H372 H372 H H 0 80.091 77.643 55.635 -PFC H371 H371 H H 0 81.543 78.006 56.142 -PFC H382 H382 H H 0 86.321 69.714 61.064 -PFC H381 H381 H H 0 86.870 70.857 62.001 -PFC H40 H40 H H 0 87.828 68.557 59.584 -PFC H41 H41 H H 0 89.125 71.882 61.455 -PFC H42 H42 H H 0 89.993 68.130 58.860 -PFC H43 H43 H H 0 91.285 71.442 60.724 -PFC H44 H44 H H 0 91.720 69.569 59.428 +PFC FE FE FE FE 3.00 82.221 73.735 51.721 +PFC C1 C1 C C 0 84.239 70.054 55.493 +PFC C2 C2 C C 0 85.061 73.997 60.354 +PFC C3 C3 C C 0 83.317 71.854 50.123 +PFC C4 C4 C C 0 80.860 70.443 55.305 +PFC C5 C5 C C 0 84.643 71.200 58.940 +PFC C6 C6 C C 0 79.632 74.434 51.185 +PFC C7 C7 C C 0 80.983 73.144 57.008 +PFC C8 C8 C C 0 82.466 75.685 59.279 +PFC C9 C9 C C 0 83.919 75.483 52.847 +PFC C10 C10 C CH1 0 83.107 69.670 54.527 +PFC C11 C11 C CH1 0 85.731 72.658 60.720 +PFC C13 C13 C CH1 0 79.872 71.615 55.389 +PFC C14 C14 C CH2 0 84.953 70.129 57.901 +PFC C16 C16 C CH1 0 81.721 74.479 57.227 +PFC C17 C17 C CH2 0 83.148 75.568 60.633 +PFC C18 C18 C CH2 0 83.548 69.539 53.057 +PFC C21 C21 C CH2 0 79.070 71.716 54.078 +PFC C24 C24 C CH2 0 82.853 74.823 56.238 +PFC C25 C25 C CH2 0 82.519 68.967 52.046 +PFC C27 C27 C CH2 0 78.091 72.899 53.877 +PFC C29 C29 C CH2 0 83.930 73.754 55.947 +PFC C30 C30 C CH2 0 81.938 69.815 50.889 +PFC C32 C32 C CH2 0 78.634 74.310 53.555 +PFC C34 C34 C CH2 0 84.850 73.986 54.734 +PFC N1 N1 N NH1 0 82.025 70.640 54.651 +PFC N2 N2 N NH1 0 85.709 71.672 59.640 +PFC N3 N3 N NH1 0 80.593 72.827 55.758 +PFC N4 N4 N NH1 0 82.248 74.532 58.585 +PFC N5 N5 N NH0 0 82.337 71.224 50.812 +PFC N6 N6 N NH0 0 79.690 74.352 52.536 +PFC N7 N7 N NH1 0 83.979 69.981 56.814 +PFC N8 N8 N NH0 0 84.138 74.310 53.491 +PFC N9 N9 N NH1 0 83.853 74.308 60.869 +PFC O1 O1 O O 0 85.332 70.441 55.044 +PFC O2 O2 O O 0 85.676 74.743 59.579 +PFC O3 O3 O O 0 83.385 73.081 50.195 +PFC O4 O4 O O 0 80.548 69.366 55.836 +PFC O5 O5 O O 0 83.469 71.575 59.119 +PFC O6 O6 O O 0 80.690 74.421 50.554 +PFC O7 O7 O O 0 80.771 72.403 57.983 +PFC O8 O8 O O 0 83.224 75.468 51.830 +PFC O10 O10 O OC -1 81.540 71.905 51.580 +PFC O11 O11 O OC -1 80.853 74.309 53.134 +PFC O14 O14 O OC -1 83.661 73.199 52.999 +PFC O17 O17 O O 0 82.130 76.814 58.870 +PFC C35 C35 C CH3 0 78.321 74.555 50.415 +PFC C36 C36 C CH3 0 84.345 71.109 49.280 +PFC C37 C37 C CH3 0 84.494 76.815 53.314 +PFC C38 C38 C CH2 0 85.284 72.017 62.066 +PFC C39 C39 C CR6 0 85.993 70.834 62.695 +PFC C40 C40 C CR16 0 85.325 70.072 63.650 +PFC C41 C41 C CR16 0 87.308 70.476 62.388 +PFC C42 C42 C CR16 0 85.935 68.988 64.258 +PFC C43 C43 C CR16 0 87.911 69.388 63.001 +PFC C44 C44 C CR16 0 87.225 68.648 63.934 +PFC H10 H10 H H 0 82.763 68.782 54.816 +PFC H11 H11 H H 0 86.681 72.912 60.845 +PFC H13 H13 H H 0 79.228 71.412 56.120 +PFC H142 H142 H H 0 85.029 69.270 58.370 +PFC H141 H141 H H 0 85.836 70.321 57.518 +PFC H16 H16 H H 0 81.035 75.196 57.149 +PFC H172 H172 H H 0 82.467 75.685 61.331 +PFC H171 H171 H H 0 83.786 76.309 60.721 +PFC H182 H182 H H 0 84.339 68.960 53.033 +PFC H181 H181 H H 0 83.836 70.422 52.750 +PFC H212 H212 H H 0 78.553 70.889 53.985 +PFC H211 H211 H H 0 79.706 71.730 53.342 +PFC H242 H242 H H 0 83.311 75.623 56.567 +PFC H241 H241 H H 0 82.433 75.071 55.389 +PFC H252 H252 H H 0 81.753 68.618 52.554 +PFC H251 H251 H H 0 82.928 68.173 51.637 +PFC H272 H272 H H 0 77.538 72.975 54.686 +PFC H271 H271 H H 0 77.472 72.654 53.156 +PFC H292 H292 H H 0 83.492 72.885 55.820 +PFC H291 H291 H H 0 84.499 73.666 56.742 +PFC H302 H302 H H 0 80.974 69.774 50.956 +PFC H301 H301 H H 0 82.174 69.380 50.062 +PFC H322 H322 H H 0 78.975 74.692 54.376 +PFC H321 H321 H H 0 77.896 74.860 53.272 +PFC H342 H342 H H 0 85.372 73.185 54.596 +PFC H341 H341 H H 0 85.465 74.693 54.951 +PFC H1 H1 H H 0 82.138 71.418 54.265 +PFC H2 H2 H H 0 86.505 71.365 59.448 +PFC H3 H3 H H 0 80.829 73.366 55.120 +PFC H4 H4 H H 0 82.412 73.771 58.978 +PFC H7 H7 H H 0 83.142 69.834 57.074 +PFC H9 H9 H H 0 83.388 73.738 61.356 +PFC H353 H353 H H 0 77.577 74.279 50.967 +PFC H352 H352 H H 0 78.356 73.990 49.630 +PFC H351 H351 H H 0 78.193 75.476 50.140 +PFC H363 H363 H H 0 84.470 70.211 49.619 +PFC H362 H362 H H 0 85.192 71.579 49.315 +PFC H361 H361 H H 0 84.041 71.068 48.361 +PFC H373 H373 H H 0 84.655 76.798 54.267 +PFC H372 H372 H H 0 83.864 77.524 53.115 +PFC H371 H371 H H 0 85.326 76.989 52.847 +PFC H382 H382 H H 0 84.346 71.761 61.957 +PFC H381 H381 H H 0 85.275 72.734 62.733 +PFC H40 H40 H H 0 84.437 70.295 63.880 +PFC H41 H41 H H 0 87.795 70.972 61.751 +PFC H42 H42 H H 0 85.461 68.481 64.898 +PFC H43 H43 H H 0 88.798 69.156 62.777 +PFC H44 H44 H H 0 87.639 67.909 64.350 loop_ _chem_comp_tree.comp_id @@ -362,12 +361,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PFC FE O3 SING n 2.04 0.08 2.04 0.08 -PFC FE O6 SING n 2.04 0.08 2.04 0.08 -PFC FE O8 SING n 2.04 0.08 2.04 0.08 -PFC FE O10 SING n 2.04 0.08 2.04 0.08 -PFC FE O11 SING n 2.04 0.08 2.04 0.08 -PFC FE O14 SING n 2.04 0.08 2.04 0.08 +PFC FE O3 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O6 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O8 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O10 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O11 SINGLE n 2.04 0.08 2.04 0.08 +PFC FE O14 SINGLE n 2.04 0.08 2.04 0.08 PFC C1 C10 SINGLE n 1.529 0.0100 1.529 0.0100 PFC C1 N7 SINGLE n 1.328 0.0141 1.328 0.0141 PFC C1 O1 DOUBLE n 1.235 0.0159 1.235 0.0159 @@ -672,21 +671,21 @@ PFC C44 C43 H43 119.907 1.50 PFC C42 C44 C43 119.995 1.50 PFC C42 C44 H44 120.000 1.50 PFC C43 C44 H44 120.000 1.50 -PFC O6 FE O3 90.0 5.0 -PFC O6 FE O10 90.0 5.0 -PFC O6 FE O11 90.0 5.0 -PFC O6 FE O8 90.0 5.0 -PFC O6 FE O14 180.0 5.0 -PFC O3 FE O10 90.0 5.0 -PFC O3 FE O11 180.0 5.0 -PFC O3 FE O8 90.0 5.0 -PFC O3 FE O14 90.0 5.0 -PFC O10 FE O11 90.0 5.0 -PFC O10 FE O8 180.0 5.0 -PFC O10 FE O14 90.0 5.0 -PFC O11 FE O8 90.0 5.0 -PFC O11 FE O14 90.0 5.0 -PFC O8 FE O14 90.0 5.0 +PFC O3 FE O6 90.02 6.12 +PFC O3 FE O8 90.02 6.12 +PFC O3 FE O10 90.02 6.12 +PFC O3 FE O11 180.0 10.18 +PFC O3 FE O14 90.02 6.12 +PFC O6 FE O8 90.02 6.12 +PFC O6 FE O10 90.02 6.12 +PFC O6 FE O11 90.02 6.12 +PFC O6 FE O14 180.0 10.18 +PFC O8 FE O10 180.0 10.18 +PFC O8 FE O11 90.02 6.12 +PFC O8 FE O14 90.02 6.12 +PFC O10 FE O11 90.02 6.12 +PFC O10 FE O14 90.02 6.12 +PFC O11 FE O14 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -698,65 +697,50 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PFC sp2_sp2_21 C10 C1 N7 C14 180.000 5.0 2 -PFC sp2_sp2_24 O1 C1 N7 H7 180.000 5.0 2 -PFC sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 -PFC sp2_sp3_61 C5 N2 C11 C2 0.000 20.0 6 -PFC sp3_sp3_10 C2 C11 C38 C39 180.000 10.0 3 -PFC sp3_sp3_19 C4 C13 C21 C27 180.000 10.0 3 -PFC sp2_sp3_67 C7 N3 C13 C4 0.000 20.0 6 -PFC sp2_sp3_74 C1 N7 C14 C5 120.000 20.0 6 -PFC sp3_sp3_28 C7 C16 C24 C29 180.000 10.0 3 -PFC sp2_sp3_79 C8 N4 C16 C7 0.000 20.0 6 -PFC sp2_sp3_86 C2 N9 C17 C8 120.000 20.0 6 -PFC sp3_sp3_37 C10 C18 C25 C30 180.000 10.0 3 -PFC sp3_sp3_46 C13 C21 C27 C32 180.000 10.0 3 -PFC sp3_sp3_55 C16 C24 C29 C34 180.000 10.0 3 -PFC sp3_sp3_64 C18 C25 C30 N5 180.000 10.0 3 -PFC sp3_sp3_73 C21 C27 C32 N6 180.000 10.0 3 -PFC sp2_sp3_7 N9 C2 C11 N2 0.000 20.0 6 -PFC sp2_sp2_25 C11 C2 N9 C17 180.000 5.0 2 -PFC sp2_sp2_28 O2 C2 N9 H9 180.000 5.0 2 -PFC sp3_sp3_82 C24 C29 C34 N8 180.000 10.0 3 -PFC sp2_sp3_92 C3 N5 C30 C25 120.000 20.0 6 -PFC sp2_sp3_98 C6 N6 C32 C27 120.000 20.0 6 -PFC sp2_sp3_104 C9 N8 C34 C29 120.000 20.0 6 -PFC sp2_sp2_29 C36 C3 N5 C30 180.000 5.0 2 -PFC sp2_sp2_32 O3 C3 N5 O10 180.000 5.0 2 -PFC sp2_sp3_13 N5 C3 C36 H363 0.000 20.0 6 -PFC sp2_sp3_19 N1 C4 C13 C21 0.000 20.0 6 -PFC sp2_sp2_33 C13 C4 N1 C10 180.000 5.0 2 -PFC sp2_sp2_36 O4 C4 N1 H1 180.000 5.0 2 -PFC sp2_sp3_110 C40 C39 C38 C11 -90.000 20.0 6 -PFC const_sp2_sp2_1 C41 C39 C40 C42 0.000 0.0 1 -PFC const_sp2_sp2_4 C38 C39 C40 H40 0.000 0.0 1 -PFC const_57 C40 C39 C41 C43 0.000 0.0 1 -PFC const_60 C38 C39 C41 H41 0.000 0.0 1 -PFC sp2_sp3_26 N2 C5 C14 N7 120.000 20.0 6 -PFC sp2_sp2_37 C14 C5 N2 C11 180.000 5.0 2 -PFC sp2_sp2_40 O5 C5 N2 H2 180.000 5.0 2 -PFC const_sp2_sp2_5 C39 C40 C42 C44 0.000 0.0 1 -PFC const_sp2_sp2_8 H40 C40 C42 H42 0.000 0.0 1 -PFC const_17 C39 C41 C43 C44 0.000 0.0 1 -PFC const_20 H41 C41 C43 H43 0.000 0.0 1 -PFC const_sp2_sp2_9 C40 C42 C44 C43 0.000 0.0 1 -PFC const_12 H42 C42 C44 H44 0.000 0.0 1 -PFC const_13 C41 C43 C44 C42 0.000 0.0 1 -PFC const_16 H43 C43 C44 H44 0.000 0.0 1 -PFC sp2_sp2_41 C35 C6 N6 C32 180.000 5.0 2 -PFC sp2_sp2_44 O6 C6 N6 O11 180.000 5.0 2 -PFC sp2_sp3_31 N6 C6 C35 H353 0.000 20.0 6 -PFC sp2_sp3_37 N3 C7 C16 C24 0.000 20.0 6 -PFC sp2_sp2_45 C16 C7 N3 C13 180.000 5.0 2 -PFC sp2_sp2_48 O7 C7 N3 H3 180.000 5.0 2 -PFC sp2_sp3_44 N4 C8 C17 N9 120.000 20.0 6 -PFC sp2_sp2_49 C17 C8 N4 C16 180.000 5.0 2 -PFC sp2_sp2_52 O17 C8 N4 H4 180.000 5.0 2 -PFC sp2_sp2_53 C37 C9 N8 C34 180.000 5.0 2 -PFC sp2_sp2_56 O8 C9 N8 O14 180.000 5.0 2 -PFC sp2_sp3_49 N8 C9 C37 H373 0.000 20.0 6 -PFC sp3_sp3_1 C1 C10 C18 C25 180.000 10.0 3 -PFC sp2_sp3_55 C4 N1 C10 C1 0.000 20.0 6 +PFC sp2_sp2_1 C10 C1 N7 C14 180.000 5.0 2 +PFC sp2_sp3_1 N7 C1 C10 C18 0.000 20.0 6 +PFC sp2_sp3_2 C5 N2 C11 C2 0.000 20.0 6 +PFC sp3_sp3_1 C2 C11 C38 C39 180.000 10.0 3 +PFC sp3_sp3_2 C4 C13 C21 C27 180.000 10.0 3 +PFC sp2_sp3_3 C7 N3 C13 C4 0.000 20.0 6 +PFC sp2_sp3_4 C1 N7 C14 C5 120.000 20.0 6 +PFC sp3_sp3_3 C7 C16 C24 C29 180.000 10.0 3 +PFC sp2_sp3_5 C8 N4 C16 C7 0.000 20.0 6 +PFC sp2_sp3_6 C2 N9 C17 C8 120.000 20.0 6 +PFC sp3_sp3_4 C10 C18 C25 C30 180.000 10.0 3 +PFC sp3_sp3_5 C13 C21 C27 C32 180.000 10.0 3 +PFC sp3_sp3_6 C16 C24 C29 C34 180.000 10.0 3 +PFC sp3_sp3_7 C18 C25 C30 N5 180.000 10.0 3 +PFC sp3_sp3_8 C21 C27 C32 N6 180.000 10.0 3 +PFC sp2_sp3_7 N9 C2 C11 N2 0.000 20.0 6 +PFC sp2_sp2_2 C11 C2 N9 C17 180.000 5.0 2 +PFC sp3_sp3_9 C24 C29 C34 N8 180.000 10.0 3 +PFC sp2_sp3_8 C3 N5 C30 C25 120.000 20.0 6 +PFC sp2_sp3_9 C6 N6 C32 C27 120.000 20.0 6 +PFC sp2_sp3_10 C9 N8 C34 C29 120.000 20.0 6 +PFC sp2_sp2_3 O3 C3 N5 C30 0.000 5.0 2 +PFC sp2_sp3_11 N5 C3 C36 H363 0.000 20.0 6 +PFC sp2_sp3_12 N1 C4 C13 C21 0.000 20.0 6 +PFC sp2_sp2_4 C13 C4 N1 C10 180.000 5.0 2 +PFC sp2_sp3_13 C40 C39 C38 C11 -90.000 20.0 6 +PFC const_0 C38 C39 C40 C42 180.000 0.0 1 +PFC const_1 C38 C39 C41 C43 180.000 0.0 1 +PFC sp2_sp3_14 N2 C5 C14 N7 120.000 20.0 6 +PFC sp2_sp2_5 C14 C5 N2 C11 180.000 5.0 2 +PFC const_2 C39 C40 C42 C44 0.000 0.0 1 +PFC const_3 C39 C41 C43 C44 0.000 0.0 1 +PFC const_4 C40 C42 C44 C43 0.000 0.0 1 +PFC const_5 C41 C43 C44 C42 0.000 0.0 1 +PFC sp2_sp2_6 O6 C6 N6 C32 0.000 5.0 2 +PFC sp2_sp3_15 N6 C6 C35 H353 0.000 20.0 6 +PFC sp2_sp3_16 N3 C7 C16 C24 0.000 20.0 6 +PFC sp2_sp2_7 C16 C7 N3 C13 180.000 5.0 2 +PFC sp2_sp3_17 N4 C8 C17 N9 120.000 20.0 6 +PFC sp2_sp2_8 C17 C8 N4 C16 180.000 5.0 2 +PFC sp2_sp2_9 O8 C9 N8 C34 0.000 5.0 2 +PFC sp2_sp3_18 N8 C9 C37 H373 0.000 20.0 6 +PFC sp3_sp3_10 C1 C10 C18 C25 180.000 10.0 3 +PFC sp2_sp3_19 C4 N1 C10 C1 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -878,14 +862,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PFC acedrg 290 "dictionary generator" -PFC acedrg_database 12 "data source" -PFC rdkit 2019.09.1 "Chemoinformatics tool" -PFC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PFC servalcat 0.4.62 'optimization tool' +PFC acedrg 311 'dictionary generator' +PFC 'acedrg_database' 12 'data source' +PFC rdkit 2019.09.1 'Chemoinformatics tool' +PFC servalcat 0.4.93 'optimization tool' +PFC metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PHF.cif b/p/PHF.cif index ce2e79f27b..5a738af79e 100644 --- a/p/PHF.cif +++ b/p/PHF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PHF PHF "HF-OXO-PHOSPHATE CLUSTER PHF" NON-POLYMER 35 24 . data_comp_PHF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,46 +20,46 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PHF HFA HFA HF HF 10.00 -10.051 -11.593 9.130 -PHF HFB HFB HF HF 11.00 -8.576 -9.761 5.307 -PHF HFC HFC HF HF 9.00 -9.970 -7.531 8.917 -PHF HFD HFD HF HF 12.00 -12.137 -9.525 7.246 -PHF HFE HFE HF HF 10.00 -13.855 -10.940 10.277 -PHF O01 O01 O O -2 -11.733 -9.855 9.384 -PHF O02 O02 O O -2 -9.682 -9.644 7.539 -PHF OAE OAE O O -2 -11.818 -12.255 11.105 -PHF OA1 OA1 O O -1 -8.793 -12.394 11.185 -PHF OAB OAB O O -2 -9.183 -11.769 6.738 -PHF OBC OBC O O -2 -8.160 -8.283 7.318 -PHF OBD OBD O O -2 -11.074 -9.327 4.979 -PHF OB1 OB1 O O -1 -7.094 -11.486 4.178 -PHF OB2 OB2 O O -1 -9.602 -7.761 4.052 -PHF OB3 OB3 O O -1 -6.988 -10.226 7.314 -PHF OCD OCD O O -2 -11.975 -7.009 7.491 -PHF OC1 OC1 O O -1 -8.564 -5.885 7.584 -PHF OC2 OC2 O O -1 -12.440 -6.919 9.093 -PHF OC3 OC3 O O -1 -8.988 -8.919 10.795 -PHF ODE ODE O O -2 -14.512 -9.307 8.647 -PHF OD1 OD1 O O -1 -13.966 -9.270 5.564 -PHF OE1 OE1 O O -1 -13.678 -9.277 12.178 -PHF OE2 OE2 O O -1 -16.368 -10.732 10.400 -PHF OE3 OE3 O O -1 -14.714 -12.698 11.889 -PHF P P P P 0 -12.800 -13.115 8.047 -PHF O1 O1 O OP -1 -14.141 -12.485 8.449 -PHF O2 O2 O OP -1 -12.167 -12.288 6.912 -PHF O3 O3 O OP -1 -11.874 -13.164 9.276 -PHF O4 O4 O O 0 -13.047 -14.548 7.545 -PHF HA11 HA11 H H 0 -9.358 -12.676 11.779 -PHF HB11 HB11 H H 0 -7.573 -11.978 3.651 -PHF HB21 HB21 H H 0 -9.877 -8.016 3.272 -PHF HB31 HB31 H H 0 -7.438 -10.550 7.979 -PHF HC11 HC11 H H 0 -9.082 -5.384 7.104 -PHF HC21 HC21 H H 0 -12.782 -7.294 9.795 -PHF HC31 HC31 H H 0 -9.629 -9.282 11.250 -PHF HD11 HD11 H H 0 -14.668 -8.942 5.951 -PHF HE11 HE11 H H 0 -14.442 -9.216 12.581 -PHF HE21 HE21 H H 0 -16.731 -11.479 10.154 -PHF HE31 HE31 H H 0 -15.577 -12.741 11.837 +PHF HFA HFA HF HF 10.00 -9.829 -11.989 8.985 +PHF HFD HFD HF HF 12.00 -12.381 -9.811 7.391 +PHF HFE HFE HF HF 10.00 -13.723 -11.572 10.329 +PHF HFB HFB HF HF 11.00 -9.181 -10.060 5.235 +PHF HFC HFC HF HF 9.00 -9.615 -7.596 8.731 +PHF O01 O01 O O -2 -11.800 -10.455 9.288 +PHF O02 O02 O O -2 -10.286 -9.889 7.521 +PHF OAE OAE O O -2 -11.678 -12.846 10.806 +PHF OA1 OA1 O O -1 -9.096 -12.994 11.219 +PHF OAB OAB O O -2 -8.799 -12.222 6.616 +PHF OBC OBC O O -2 -8.420 -9.673 7.699 +PHF OBD OBD O O -2 -11.532 -9.281 5.234 +PHF OB1 OB1 O O -1 -9.852 -12.050 3.821 +PHF OB2 OB2 O O -1 -7.566 -8.397 6.220 +PHF OB3 OB3 O O -1 -6.674 -9.985 4.863 +PHF OCD OCD O O -2 -12.135 -7.667 8.000 +PHF OC1 OC1 O O -1 -8.415 -5.516 7.990 +PHF OC2 OC2 O O -1 -11.084 -5.788 9.897 +PHF OC3 OC3 O O -1 -11.221 -7.831 10.725 +PHF ODE ODE O O -2 -14.458 -9.935 8.911 +PHF OD1 OD1 O O -1 -14.330 -9.274 5.937 +PHF OE1 OE1 O O -1 -13.317 -10.031 12.293 +PHF OE2 OE2 O O -1 -16.198 -11.377 10.738 +PHF OE3 OE3 O O -1 -14.399 -13.436 11.896 +PHF P P P P 0 -12.880 -13.491 7.736 +PHF O1 O1 O OP -1 -14.175 -13.008 8.410 +PHF O2 O2 O OP -1 -12.430 -12.465 6.676 +PHF O3 O3 O OP -1 -11.803 -13.713 8.818 +PHF O4 O4 O O 0 -13.159 -14.831 7.036 +PHF HA11 HA11 H H 0 -9.471 -12.561 11.869 +PHF HB11 HB11 H H 0 -10.716 -12.094 3.777 +PHF HB21 HB21 H H 0 -7.975 -7.646 6.359 +PHF HB31 HB31 H H 0 -6.510 -9.719 4.055 +PHF HC11 HC11 H H 0 -8.935 -5.051 7.477 +PHF HC21 HC21 H H 0 -11.870 -5.767 9.535 +PHF HC31 HC31 H H 0 -12.020 -8.005 10.439 +PHF HD11 HD11 H H 0 -14.961 -8.929 6.419 +PHF HE11 HE11 H H 0 -13.914 -10.177 12.902 +PHF HE21 HE21 H H 0 -16.625 -11.868 10.166 +PHF HE31 HE31 H H 0 -15.261 -13.520 11.889 loop_ _chem_comp_tree.comp_id @@ -168,39 +167,39 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PHF HFA O01 SING n 2.53 0.2 2.53 0.2 -PHF HFA O02 SING n 2.53 0.2 2.53 0.2 -PHF HFA OAE SING n 2.53 0.2 2.53 0.2 -PHF HFA OA1 SING n 2.53 0.2 2.53 0.2 -PHF HFA OAB SING n 2.53 0.2 2.53 0.2 -PHF HFA O3 SING n 2.53 0.2 2.53 0.2 -PHF O01 HFD SING n 2.53 0.2 2.53 0.2 -PHF O01 HFE SING n 2.53 0.2 2.53 0.2 -PHF O02 HFB SING n 2.53 0.2 2.53 0.2 -PHF O02 HFC SING n 2.53 0.2 2.53 0.2 -PHF O02 HFD SING n 2.53 0.2 2.53 0.2 -PHF OAE HFE SING n 2.53 0.2 2.53 0.2 -PHF OAB HFB SING n 2.53 0.2 2.53 0.2 -PHF HFB OBC SING n 2.53 0.2 2.53 0.2 -PHF HFB OBD SING n 2.53 0.2 2.53 0.2 -PHF HFB OB1 SING n 2.53 0.2 2.53 0.2 -PHF HFB OB2 SING n 2.53 0.2 2.53 0.2 -PHF HFB OB3 SING n 2.53 0.2 2.53 0.2 -PHF OBC HFC SING n 2.53 0.2 2.53 0.2 -PHF OBD HFD SING n 2.53 0.2 2.53 0.2 -PHF HFC OCD SING n 2.53 0.2 2.53 0.2 -PHF HFC OC1 SING n 2.53 0.2 2.53 0.2 -PHF HFC OC2 SING n 2.53 0.2 2.53 0.2 -PHF HFC OC3 SING n 2.53 0.2 2.53 0.2 -PHF OCD HFD SING n 2.53 0.2 2.53 0.2 -PHF HFD ODE SING n 2.53 0.2 2.53 0.2 -PHF HFD OD1 SING n 2.53 0.2 2.53 0.2 -PHF HFD O2 SING n 2.53 0.2 2.53 0.2 -PHF ODE HFE SING n 2.53 0.2 2.53 0.2 -PHF HFE OE1 SING n 2.53 0.2 2.53 0.2 -PHF HFE OE2 SING n 2.53 0.2 2.53 0.2 -PHF HFE OE3 SING n 2.53 0.2 2.53 0.2 -PHF HFE O1 SING n 2.53 0.2 2.53 0.2 +PHF HFA O01 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA O02 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA OAE SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA OA1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA OAB SINGLE n 2.53 0.2 2.53 0.2 +PHF HFA O3 SINGLE n 2.53 0.2 2.53 0.2 +PHF O01 HFD SINGLE n 2.53 0.2 2.53 0.2 +PHF O01 HFE SINGLE n 2.53 0.2 2.53 0.2 +PHF O02 HFB SINGLE n 2.53 0.2 2.53 0.2 +PHF O02 HFC SINGLE n 2.53 0.2 2.53 0.2 +PHF O02 HFD SINGLE n 2.53 0.2 2.53 0.2 +PHF OAE HFE SINGLE n 2.53 0.2 2.53 0.2 +PHF OAB HFB SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OBC SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OBD SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OB1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OB2 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFB OB3 SINGLE n 2.53 0.2 2.53 0.2 +PHF OBC HFC SINGLE n 2.53 0.2 2.53 0.2 +PHF OBD HFD SINGLE n 2.53 0.2 2.53 0.2 +PHF HFC OCD SINGLE n 2.53 0.2 2.53 0.2 +PHF HFC OC1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFC OC2 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFC OC3 SINGLE n 2.53 0.2 2.53 0.2 +PHF OCD HFD SINGLE n 2.53 0.2 2.53 0.2 +PHF HFD ODE SINGLE n 2.53 0.2 2.53 0.2 +PHF HFD OD1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFD O2 SINGLE n 2.53 0.2 2.53 0.2 +PHF ODE HFE SINGLE n 2.53 0.2 2.53 0.2 +PHF HFE OE1 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFE OE2 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFE OE3 SINGLE n 2.53 0.2 2.53 0.2 +PHF HFE O1 SINGLE n 2.53 0.2 2.53 0.2 PHF P O1 SINGLE n 1.538 0.0200 1.538 0.0200 PHF P O2 SINGLE n 1.538 0.0200 1.538 0.0200 PHF P O3 SINGLE n 1.538 0.0200 1.538 0.0200 @@ -224,14 +223,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +PHF HFA O01 HFD 109.47 5.0 +PHF HFA O01 HFE 109.47 5.0 +PHF HFA O02 HFB 109.47 5.0 +PHF HFA O02 HFC 109.47 5.0 +PHF HFA O02 HFD 109.47 5.0 +PHF HFA OAE HFE 109.47 5.0 PHF HFA OA1 HA11 109.47 5.0 +PHF HFA OAB HFB 109.47 5.0 PHF HFA O3 P 109.47 5.0 +PHF HFD O01 HFE 109.47 5.0 +PHF HFD O02 HFB 109.47 5.0 +PHF HFD O02 HFC 109.47 5.0 +PHF HFD OBD HFB 109.47 5.0 +PHF HFD OCD HFC 109.47 5.0 +PHF HFD ODE HFE 109.47 5.0 PHF HFD OD1 HD11 109.47 5.0 PHF HFD O2 P 109.47 5.0 PHF HFE OE1 HE11 109.47 5.0 PHF HFE OE2 HE21 109.47 5.0 PHF HFE OE3 HE31 109.47 5.0 PHF HFE O1 P 109.47 5.0 +PHF HFB O02 HFC 109.47 5.0 +PHF HFB OBC HFC 109.47 5.0 PHF HFB OB1 HB11 109.47 5.0 PHF HFB OB2 HB21 109.47 5.0 PHF HFB OB3 HB31 109.47 5.0 @@ -244,48 +258,48 @@ PHF O1 P O4 109.433 3.00 PHF O2 P O3 109.433 3.00 PHF O2 P O4 109.433 3.00 PHF O3 P O4 109.433 3.00 -PHF O01 HFD O2 90.0 5.0 -PHF O01 HFD ODE 71.997 5.0 -PHF O01 HFD OD1 143.999 5.0 -PHF O01 HFD O02 72.003 5.0 +PHF O01 HFD O02 72.0 5.0 PHF O01 HFD OBD 144.0 5.0 PHF O01 HFD OCD 90.0 5.0 -PHF O2 HFD ODE 90.0 5.0 -PHF O2 HFD OD1 90.0 5.0 -PHF O2 HFD O02 90.0 5.0 -PHF O2 HFD OBD 90.0 5.0 -PHF O2 HFD OCD 180.0 5.0 -PHF ODE HFD OD1 72.002 5.0 -PHF ODE HFD O02 144.0 5.0 -PHF ODE HFD OBD 144.003 5.0 -PHF ODE HFD OCD 90.0 5.0 -PHF OD1 HFD O02 143.999 5.0 -PHF OD1 HFD OBD 72.002 5.0 -PHF OD1 HFD OCD 90.0 5.0 -PHF O02 HFD OBD 71.997 5.0 +PHF O01 HFD ODE 72.0 5.0 +PHF O01 HFD OD1 144.0 5.0 +PHF O01 HFD O2 90.0 5.0 +PHF O02 HFD OBD 72.0 5.0 PHF O02 HFD OCD 90.0 5.0 +PHF O02 HFD ODE 144.0 5.0 +PHF O02 HFD OD1 144.0 5.0 +PHF O02 HFD O2 90.0 5.0 PHF OBD HFD OCD 90.0 5.0 -PHF O01 HFE O1 90.0 5.0 -PHF O01 HFE ODE 72.002 5.0 -PHF O01 HFE OAE 72.002 5.0 -PHF O01 HFE OE2 143.999 5.0 -PHF O01 HFE OE3 143.999 5.0 +PHF OBD HFD ODE 144.0 5.0 +PHF OBD HFD OD1 72.0 5.0 +PHF OBD HFD O2 90.0 5.0 +PHF OCD HFD ODE 90.0 5.0 +PHF OCD HFD OD1 90.0 5.0 +PHF OCD HFD O2 180.0 5.0 +PHF ODE HFD OD1 72.0 5.0 +PHF ODE HFD O2 90.0 5.0 +PHF OD1 HFD O2 90.0 5.0 +PHF O01 HFE OAE 72.0 5.0 +PHF O01 HFE ODE 72.0 5.0 PHF O01 HFE OE1 90.0 5.0 -PHF O1 HFE ODE 90.0 5.0 -PHF O1 HFE OAE 90.0 5.0 -PHF O1 HFE OE2 90.0 5.0 -PHF O1 HFE OE3 90.0 5.0 -PHF O1 HFE OE1 180.0 5.0 -PHF ODE HFE OAE 144.003 5.0 -PHF ODE HFE OE2 71.997 5.0 -PHF ODE HFE OE3 144.0 5.0 -PHF ODE HFE OE1 90.0 5.0 -PHF OAE HFE OE2 144.0 5.0 -PHF OAE HFE OE3 71.997 5.0 +PHF O01 HFE OE2 144.0 5.0 +PHF O01 HFE OE3 144.0 5.0 +PHF O01 HFE O1 90.0 5.0 +PHF OAE HFE ODE 144.0 5.0 PHF OAE HFE OE1 90.0 5.0 -PHF OE2 HFE OE3 72.003 5.0 -PHF OE2 HFE OE1 90.0 5.0 -PHF OE3 HFE OE1 90.0 5.0 +PHF OAE HFE OE2 144.0 5.0 +PHF OAE HFE OE3 72.0 5.0 +PHF OAE HFE O1 90.0 5.0 +PHF ODE HFE OE1 90.0 5.0 +PHF ODE HFE OE2 72.0 5.0 +PHF ODE HFE OE3 144.0 5.0 +PHF ODE HFE O1 90.0 5.0 +PHF OE1 HFE OE2 90.0 5.0 +PHF OE1 HFE OE3 90.0 5.0 +PHF OE1 HFE O1 180.0 5.0 +PHF OE2 HFE OE3 72.0 5.0 +PHF OE2 HFE O1 90.0 5.0 +PHF OE3 HFE O1 90.0 5.0 loop_ _chem_comp_chir.comp_id @@ -302,14 +316,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PHF acedrg 290 "dictionary generator" -PHF acedrg_database 12 "data source" -PHF rdkit 2019.09.1 "Chemoinformatics tool" -PHF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PHF servalcat 0.4.62 'optimization tool' +PHF acedrg 311 'dictionary generator' +PHF 'acedrg_database' 12 'data source' +PHF rdkit 2019.09.1 'Chemoinformatics tool' +PHF servalcat 0.4.93 'optimization tool' +PHF metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PHG.cif b/p/PHG.cif index e4f127d7d1..ff86741e69 100644 --- a/p/PHG.cif +++ b/p/PHG.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PHG PHG PHENYLMERCURY NON-POLYMER 11 6 . data_comp_PHG - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,18 +20,18 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PHG HG HG HG HG 1.00 -4.328 28.615 -16.913 -PHG C1 C1 C CR16 0 -7.804 28.030 -20.161 -PHG C2 C2 C CR16 0 -7.460 29.210 -19.539 -PHG C3 C3 C CR16 0 -6.450 29.221 -18.610 -PHG C4 C4 C CR6 -1 -5.775 28.049 -18.296 -PHG C5 C5 C CR16 0 -6.133 26.868 -18.931 -PHG C6 C6 C CR16 0 -7.143 26.860 -19.859 -PHG H1 H1 H H 0 -8.500 28.023 -20.800 -PHG H2 H2 H H 0 -7.920 30.006 -19.753 -PHG H3 H3 H H 0 -6.221 30.033 -18.190 -PHG H5 H5 H H 0 -5.686 26.062 -18.731 -PHG H6 H6 H H 0 -7.388 26.057 -20.291 +PHG HG HG HG HG 1.00 -4.245 28.087 -16.921 +PHG C1 C1 C CR16 0 -7.828 28.000 -20.138 +PHG C2 C2 C CR16 0 -7.485 29.188 -19.529 +PHG C3 C3 C CR16 0 -6.465 29.214 -18.613 +PHG C4 C4 C CR6 -1 -5.778 28.050 -18.297 +PHG C5 C5 C CR16 0 -6.134 26.860 -18.918 +PHG C6 C6 C CR16 0 -7.154 26.837 -19.835 +PHG H1 H1 H H 0 -8.530 27.983 -20.769 +PHG H2 H2 H H 0 -7.954 29.978 -19.745 +PHG H3 H3 H H 0 -6.238 30.031 -18.201 +PHG H5 H5 H H 0 -5.678 26.059 -18.717 +PHG H6 H6 H H 0 -7.398 26.029 -20.258 loop_ _chem_comp_tree.comp_id @@ -80,7 +79,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PHG C4 HG SING n 2.08 0.03 2.08 0.03 +PHG C4 HG SINGLE n 2.06 0.08 2.06 0.08 PHG C1 C2 DOUBLE y 1.376 0.0151 1.376 0.0151 PHG C1 C6 SINGLE y 1.376 0.0151 1.376 0.0151 PHG C2 C3 SINGLE y 1.372 0.0133 1.372 0.0133 @@ -100,22 +99,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PHG C2 C1 C6 120.128 1.50 -PHG C2 C1 H1 119.936 1.50 -PHG C6 C1 H1 119.936 1.50 -PHG C1 C2 C3 119.509 1.50 -PHG C1 C2 H2 119.978 1.50 -PHG C3 C2 H2 120.512 1.50 -PHG C2 C3 C4 120.284 1.50 -PHG C2 C3 H3 119.160 1.50 -PHG C4 C3 H3 120.556 1.50 -PHG C3 C4 C5 120.284 3.00 -PHG C4 C5 C6 120.284 1.50 -PHG C4 C5 H5 120.556 1.50 -PHG C6 C5 H5 119.160 1.50 -PHG C1 C6 C5 119.509 1.50 -PHG C1 C6 H6 119.978 1.50 -PHG C5 C6 H6 120.512 1.50 +PHG HG C4 C3 119.8580 5.0 +PHG HG C4 C5 119.8580 5.0 +PHG C2 C1 C6 120.128 1.50 +PHG C2 C1 H1 119.936 1.50 +PHG C6 C1 H1 119.936 1.50 +PHG C1 C2 C3 119.509 1.50 +PHG C1 C2 H2 119.978 1.50 +PHG C3 C2 H2 120.512 1.50 +PHG C2 C3 C4 120.284 1.50 +PHG C2 C3 H3 119.160 1.50 +PHG C4 C3 H3 120.556 1.50 +PHG C3 C4 C5 120.284 3.00 +PHG C4 C5 C6 120.284 1.50 +PHG C4 C5 H5 120.556 1.50 +PHG C6 C5 H5 119.160 1.50 +PHG C1 C6 C5 119.509 1.50 +PHG C1 C6 H6 119.978 1.50 +PHG C5 C6 H6 120.512 1.50 loop_ _chem_comp_tor.comp_id @@ -127,22 +128,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PHG const_sp2_sp2_1 C6 C1 C2 C3 0.000 0.0 1 -PHG const_sp2_sp2_4 H1 C1 C2 H2 0.000 0.0 1 -PHG const_17 C2 C1 C6 C5 0.000 0.0 1 -PHG const_20 H1 C1 C6 H6 0.000 0.0 1 -PHG const_sp2_sp2_5 C1 C2 C3 C4 0.000 0.0 1 -PHG const_sp2_sp2_8 H2 C2 C3 H3 0.000 0.0 1 -PHG const_sp2_sp2_9 C2 C3 C4 C5 0.000 0.0 1 -PHG const_11 C3 C4 C5 C6 0.000 0.0 1 -PHG const_13 C4 C5 C6 C1 0.000 0.0 1 -PHG const_16 H5 C5 C6 H6 0.000 0.0 1 +PHG const_0 C6 C1 C2 C3 0.000 0.0 1 +PHG const_1 C2 C1 C6 C5 0.000 0.0 1 +PHG const_2 C1 C2 C3 C4 0.000 0.0 1 +PHG const_3 C2 C3 C4 C5 0.000 0.0 1 +PHG const_4 C3 C4 C5 C6 0.000 0.0 1 +PHG const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PHG plan-2 HG 0.060 +PHG plan-2 C4 0.060 +PHG plan-2 C3 0.060 +PHG plan-2 C5 0.060 PHG plan-1 C1 0.020 PHG plan-1 C2 0.020 PHG plan-1 C3 0.020 @@ -172,14 +173,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PHG acedrg 290 "dictionary generator" -PHG acedrg_database 12 "data source" -PHG rdkit 2019.09.1 "Chemoinformatics tool" -PHG servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PHG servalcat 0.4.62 'optimization tool' +PHG acedrg 311 'dictionary generator' +PHG 'acedrg_database' 12 'data source' +PHG rdkit 2019.09.1 'Chemoinformatics tool' +PHG servalcat 0.4.93 'optimization tool' +PHG metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PK8.cif b/p/PK8.cif index a331411815..3f79afa83c 100644 --- a/p/PK8.cif +++ b/p/PK8.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PK8 PK8 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene NON-POLYMER 12 8 . data_comp_PK8 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,19 +20,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PK8 ZN2 ZN2 ZN ZN 2.00 9.097 -3.981 20.730 -PK8 C04 C04 C CR6 0 6.896 -4.011 22.738 -PK8 C05 C05 C CR16 0 5.917 -3.719 23.662 -PK8 C06 C06 C CR16 0 4.965 -4.655 23.982 -PK8 C07 C07 C CR16 0 4.998 -5.887 23.371 -PK8 C08 C08 C CR16 0 5.978 -6.161 22.454 -PK8 N09 N09 N NR6 1 6.915 -5.229 22.143 -PK8 O01 O01 O OC -1 7.853 -5.505 21.260 -PK8 S03 S03 S S1 -1 8.056 -2.878 22.343 -PK8 H051 H051 H H 0 5.907 -2.866 24.074 -PK8 H061 H061 H H 0 4.294 -4.452 24.618 -PK8 H071 H071 H H 0 4.355 -6.541 23.577 -PK8 H081 H081 H H 0 6.007 -7.003 22.031 +PK8 ZN2 ZN2 ZN ZN 2.00 8.932 -3.934 20.563 +PK8 C04 C04 C CR6 0 6.862 -4.013 22.758 +PK8 C05 C05 C CR16 0 5.871 -3.729 23.673 +PK8 C06 C06 C CR16 0 4.927 -4.674 23.986 +PK8 C07 C07 C CR16 0 4.977 -5.907 23.378 +PK8 C08 C08 C CR16 0 5.967 -6.172 22.469 +PK8 N09 N09 N NR6 1 6.897 -5.232 22.163 +PK8 O01 O01 O OC -1 7.845 -5.502 21.289 +PK8 S03 S03 S S1 -1 8.011 -2.865 22.372 +PK8 H051 H051 H H 0 5.850 -2.876 24.083 +PK8 H061 H061 H H 0 4.248 -4.477 24.616 +PK8 H071 H071 H H 0 4.339 -6.567 23.580 +PK8 H081 H081 H H 0 6.008 -7.015 22.048 loop_ _chem_comp_acedrg.comp_id @@ -62,8 +61,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PK8 ZN2 O01 SING n 2.0 0.08 2.0 0.08 -PK8 ZN2 S03 SING n 2.34 0.09 2.34 0.09 +PK8 ZN2 O01 SINGLE n 2.02 0.06 2.02 0.06 +PK8 ZN2 S03 SINGLE n 2.41 0.08 2.41 0.08 PK8 N09 O01 SINGLE n 1.314 0.0137 1.314 0.0137 PK8 C08 N09 SINGLE y 1.357 0.0100 1.357 0.0100 PK8 C04 N09 DOUBLE y 1.355 0.0108 1.355 0.0108 @@ -116,18 +115,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PK8 const_21 N09 C04 C05 C06 0.000 0.0 1 -PK8 const_24 S03 C04 C05 H051 0.000 0.0 1 -PK8 const_sp2_sp2_1 C05 C04 N09 C08 0.000 0.0 1 -PK8 const_sp2_sp2_4 S03 C04 N09 O01 0.000 0.0 1 -PK8 const_17 C04 C05 C06 C07 0.000 0.0 1 -PK8 const_20 H051 C05 C06 H061 0.000 0.0 1 -PK8 const_13 C05 C06 C07 C08 0.000 0.0 1 -PK8 const_16 H061 C06 C07 H071 0.000 0.0 1 -PK8 const_sp2_sp2_9 C06 C07 C08 N09 0.000 0.0 1 -PK8 const_12 H071 C07 C08 H081 0.000 0.0 1 -PK8 const_sp2_sp2_5 C07 C08 N09 C04 0.000 0.0 1 -PK8 const_sp2_sp2_8 H081 C08 N09 O01 0.000 0.0 1 +PK8 const_0 S03 C04 C05 C06 180.000 0.0 1 +PK8 const_1 S03 C04 N09 O01 0.000 0.0 1 +PK8 const_2 C04 C05 C06 C07 0.000 0.0 1 +PK8 const_3 C05 C06 C07 C08 0.000 0.0 1 +PK8 const_4 C06 C07 C08 N09 0.000 0.0 1 +PK8 const_5 C07 C08 N09 O01 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -164,14 +157,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PK8 acedrg 290 "dictionary generator" -PK8 acedrg_database 12 "data source" -PK8 rdkit 2019.09.1 "Chemoinformatics tool" -PK8 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PK8 servalcat 0.4.62 'optimization tool' +PK8 acedrg 311 'dictionary generator' +PK8 'acedrg_database' 12 'data source' +PK8 rdkit 2019.09.1 'Chemoinformatics tool' +PK8 servalcat 0.4.93 'optimization tool' +PK8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PL1.cif b/p/PL1.cif index e226e1e9b5..8c7c20b699 100644 --- a/p/PL1.cif +++ b/p/PL1.cif @@ -20,154 +20,154 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PL1 CO CO CO CO 1.00 18.722 -10.546 20.214 -PL1 C1 C1 C C 0 17.164 -12.299 23.275 -PL1 C10 C10 C CR6 0 17.702 -8.112 19.258 -PL1 C12 C12 C C 0 19.154 -7.688 19.374 -PL1 C13 C13 C CH1 0 21.447 -8.176 18.463 -PL1 C14 C14 C CH1 0 22.443 -8.912 19.393 -PL1 C2 C2 C CH1 0 17.216 -12.973 21.901 -PL1 C27 C27 C CR5 0 22.472 -10.413 19.339 -PL1 C28 C28 C CR15 0 22.943 -11.243 18.344 -PL1 C29 C29 C CR15 0 22.250 -12.439 20.013 -PL1 C3 C3 C CH2 0 16.238 -12.313 20.910 -PL1 C30 C30 C C 0 21.800 -8.357 16.977 -PL1 C31 C31 C CH1 0 21.161 -9.482 14.798 -PL1 C33 C33 C CH1 0 20.960 -10.960 14.377 -PL1 C34 C34 C CH1 0 22.198 -11.869 14.604 -PL1 C36 C36 C C 0 21.881 -13.254 15.192 -PL1 C37 C37 C CH1 0 20.401 -15.368 14.981 -PL1 C38 C38 C CH1 0 20.211 -15.695 16.486 -PL1 C4 C4 C C 0 14.545 -13.287 17.742 -PL1 C40 C40 C C 0 19.113 -15.688 14.197 -PL1 C41 C41 C CH2 0 16.979 -14.719 13.255 -PL1 C42 C42 C CH2 0 16.996 -13.533 12.293 -PL1 C43 C43 C CR5 0 15.636 -13.021 11.930 -PL1 C44 C44 C CR15 0 13.588 -12.239 10.796 -PL1 C45 C45 C CR5 0 13.548 -12.179 12.160 -PL1 C46 C46 C CR5 0 12.454 -11.702 12.990 -PL1 C47 C47 C CR15 0 10.939 -11.101 14.820 -PL1 C48 C48 C CR5 0 10.480 -10.812 13.568 -PL1 C49 C49 C C 0 9.171 -10.186 13.216 -PL1 C5 C5 C CH2 0 14.703 -11.847 18.190 -PL1 C51 C51 C CH2 0 7.013 -9.253 14.069 -PL1 C52 C52 C CH2 0 7.144 -7.753 14.361 -PL1 C53 C53 C CH2 0 6.569 -6.795 13.328 -PL1 C54 C54 C CH1 0 5.531 -4.537 13.008 -PL1 C56 C56 C CR6 0 6.179 -3.169 12.810 -PL1 C57 C57 C CR16 0 6.600 -2.384 13.886 -PL1 C58 C58 C CR16 0 7.185 -1.145 13.678 -PL1 C59 C59 C CR16 0 7.353 -0.665 12.401 -PL1 C6 C6 C CH1 0 16.142 -11.403 18.537 -PL1 C60 C60 C CR16 0 6.942 -1.417 11.328 -PL1 C61 C61 C CR16 0 6.358 -2.658 11.526 -PL1 C7 C7 C CR6 0 16.276 -9.915 18.877 -PL1 C8 C8 C CR6 0 15.318 -7.846 19.341 -PL1 C9 C9 C CR6 0 16.604 -7.257 19.489 -PL1 CA CA C CH3 0 16.767 -5.785 19.795 -PL1 CB CB C CH3 0 20.113 -8.499 14.255 -PL1 CC CC C CH3 0 23.109 -12.054 13.369 -PL1 CD CD C CH3 0 19.337 -14.761 17.295 -PL1 CE CE C CH3 0 4.099 -4.397 13.528 -PL1 NA NA N NH2 0 18.103 -11.402 23.557 -PL1 NB NB N N32 0 17.012 -14.422 22.033 -PL1 NC NC N N31 0 16.802 -12.272 19.543 -PL1 ND ND N NH2 0 14.771 -13.559 16.461 -PL1 NE NE N NRD6 0 15.189 -9.161 19.053 -PL1 NF NF N NH2 0 14.147 -7.192 19.501 -PL1 NG NG N NRD6 0 17.514 -9.421 19.000 -PL1 NH NH N NH1 0 20.048 -8.491 18.756 -PL1 NI NI N NR15 0 22.776 -12.529 18.790 -PL1 NJ NJ N NRD5 0 22.060 -11.177 20.375 -PL1 NK NK N NH1 0 21.204 -9.336 16.264 -PL1 NL NL N NH1 0 20.934 -14.046 14.628 -PL1 NM NM N NH1 0 18.167 -14.735 14.100 -PL1 NN NN N NRD5 0 14.709 -12.605 12.773 -PL1 NO NO N NRD5 0 11.345 -11.171 12.543 -PL1 NP NP N NH1 0 8.282 -9.979 14.209 -PL1 NQ NQ N N31 0 6.269 -5.464 13.904 -PL1 O1 O1 O O 0 16.268 -12.593 24.066 -PL1 O12 O12 O O 0 19.485 -6.678 20.003 -PL1 O1P O1P O OC -1 19.497 -11.649 18.729 -PL1 O2P O2P O OH1 0 19.405 -11.027 17.523 -PL1 O30 O30 O O 0 22.641 -7.591 16.484 -PL1 O36 O36 O O 0 22.561 -13.614 16.154 -PL1 O4 O4 O O 0 14.218 -14.163 18.550 -PL1 O40 O40 O O 0 18.988 -16.816 13.697 -PL1 O49 O49 O O 0 8.940 -9.839 12.054 -PL1 OH1 OH1 O OH1 0 22.133 -8.454 20.709 -PL1 OH2 OH2 O OH1 0 20.499 -11.015 13.013 -PL1 OH3 OH3 O OH1 0 19.719 -17.032 16.599 -PL1 S43 S43 S S2 0 15.096 -12.863 10.300 -PL1 S46 S46 S S2 0 12.483 -11.814 14.707 -PL1 H13 H13 H H 0 21.568 -7.208 18.632 -PL1 H14 H14 H H 0 23.355 -8.593 19.177 -PL1 H2 H2 H H 0 18.127 -12.860 21.543 -PL1 H28 H28 H H 0 23.300 -10.993 17.504 -PL1 H29 H29 H H 0 22.028 -13.190 20.551 -PL1 H3E H3E H H 0 16.034 -11.401 21.218 -PL1 H3X H3X H H 0 15.399 -12.826 20.906 -PL1 H31 H31 H H 0 22.031 -9.186 14.438 -PL1 H33 H33 H H 0 20.223 -11.325 14.933 -PL1 H34 H34 H H 0 22.788 -11.405 15.245 -PL1 H37 H37 H H 0 21.077 -16.014 14.653 -PL1 H38 H38 H H 0 21.113 -15.668 16.885 -PL1 H1E H1E H H 0 16.942 -15.545 12.733 -PL1 H1X H1X H H 0 16.187 -14.679 13.828 -PL1 H2E H2E H H 0 17.459 -13.798 11.471 -PL1 H2X H2X H H 0 17.505 -12.799 12.698 -PL1 H44 H44 H H 0 12.894 -11.991 10.212 -PL1 H47 H47 H H 0 10.492 -10.930 15.632 -PL1 H5E H5E H H 0 14.128 -11.695 18.954 -PL1 H5X H5X H H 0 14.364 -11.271 17.488 -PL1 H6E H6E H H 0 6.664 -9.388 13.164 -PL1 H6X H6X H H 0 6.364 -9.641 14.690 -PL1 H7E H7E H H 0 8.095 -7.540 14.482 -PL1 H7X H7X H H 0 6.713 -7.570 15.225 -PL1 H8E H8E H H 0 5.749 -7.182 12.951 -PL1 H8X H8X H H 0 7.212 -6.694 12.595 -PL1 H54 H54 H H 0 5.471 -4.965 12.118 -PL1 H57 H57 H H 0 6.491 -2.705 14.767 -PL1 H58 H58 H H 0 7.467 -0.629 14.416 -PL1 H59 H59 H H 0 7.751 0.180 12.262 -PL1 H6 H6 H H 0 16.647 -11.544 17.694 -PL1 H60 H60 H H 0 7.058 -1.088 10.451 -PL1 H61 H61 H H 0 6.081 -3.165 10.780 -PL1 HAA HAA H H 0 15.925 -5.318 19.692 -PL1 HAB HAB H H 0 17.408 -5.393 19.178 -PL1 HAC HAC H H 0 17.086 -5.675 20.706 -PL1 HBA HBA H H 0 20.268 -7.617 14.633 -PL1 HBB HBB H H 0 19.221 -8.800 14.499 -PL1 HBC HBC H H 0 20.183 -8.445 13.287 -PL1 HCA HCA H H 0 23.898 -12.562 13.624 -PL1 HCB HCB H H 0 23.382 -11.184 13.029 -PL1 HCC HCC H H 0 22.627 -12.536 12.677 -PL1 HDA HDA H H 0 19.320 -15.054 18.222 -PL1 HDB HDB H H 0 18.433 -14.771 16.938 -PL1 HDC HDC H H 0 19.693 -13.859 17.248 -PL1 HEA HEA H H 0 4.114 -4.036 14.430 -PL1 HEB HEB H H 0 3.670 -5.269 13.536 -PL1 HEC HEC H H 0 3.600 -3.798 12.948 -PL1 HA1 HA1 H H 0 18.091 -11.008 24.353 -PL1 HA2 HA2 H H 0 18.743 -11.173 22.982 -PL1 HB1 HB1 H H 0 17.077 -14.844 21.230 -PL1 HB2 HB2 H H 0 16.198 -14.605 22.395 -PL1 HNC HNC H H 0 16.875 -13.110 19.228 -PL1 HD1 HD1 H H 0 14.685 -14.395 16.174 -PL1 HD2 HD2 H H 0 15.008 -12.927 15.881 -PL1 HF1 HF1 H H 0 13.401 -7.621 19.335 -PL1 HF2 HF2 H H 0 14.072 -6.378 19.796 -PL1 HNH HNH H H 0 19.779 -9.284 18.516 -PL1 HNI HNI H H 0 22.984 -13.271 18.349 -PL1 HNK HNK H H 0 20.827 -9.976 16.701 -PL1 HNL HNL H H 0 20.611 -13.758 13.874 -PL1 HNM HNM H H 0 18.235 -14.027 14.613 -PL1 HNP HNP H H 0 8.445 -10.316 14.986 -PL1 HNQ HNQ H H 0 7.038 -5.099 14.173 -PL1 H2P H2P H H 0 18.946 -11.518 16.974 -PL1 HO1 HO1 H H 0 22.703 -8.761 21.266 -PL1 HO2 HO2 H H 0 20.097 -11.762 12.846 -PL1 HO3 HO3 H H 0 19.798 -17.338 17.407 +PL1 CO CO CO CO 1.00 18.464 -11.621 19.002 +PL1 C1 C1 C C 0 18.383 -13.680 23.565 +PL1 C10 C10 C CR6 0 18.542 -8.833 19.493 +PL1 C12 C12 C C 0 20.054 -8.971 19.546 +PL1 C13 C13 C CH1 0 21.940 -10.469 20.205 +PL1 C14 C14 C CH1 0 22.193 -11.658 21.165 +PL1 C2 C2 C CH1 0 17.722 -12.545 22.776 +PL1 C27 C27 C CR5 0 21.637 -12.975 20.713 +PL1 C28 C28 C CR15 0 22.298 -14.167 20.510 +PL1 C29 C29 C CR15 0 20.189 -14.422 20.083 +PL1 C3 C3 C CH2 0 16.814 -13.124 21.669 +PL1 C30 C30 C C 0 22.634 -10.758 18.863 +PL1 C31 C31 C CH1 0 22.458 -11.660 16.514 +PL1 C33 C33 C CH1 0 21.735 -12.842 15.817 +PL1 C34 C34 C CH1 0 21.784 -14.211 16.554 +PL1 C36 C36 C C 0 20.547 -15.120 16.422 +PL1 C37 C37 C CH1 0 18.397 -15.630 15.062 +PL1 C38 C38 C CH1 0 17.384 -15.557 16.238 +PL1 C4 C4 C C 0 13.517 -11.818 21.494 +PL1 C40 C40 C C 0 17.840 -15.067 13.735 +PL1 C41 C41 C CH2 0 15.853 -14.197 12.520 +PL1 C42 C42 C CH2 0 15.872 -12.756 13.017 +PL1 C43 C43 C CR5 0 14.970 -11.843 12.254 +PL1 C44 C44 C CR15 0 13.934 -10.192 10.750 +PL1 C45 C45 C CR5 0 13.083 -10.775 11.646 +PL1 C46 C46 C CR5 0 11.666 -10.509 11.828 +PL1 C47 C47 C CR15 0 9.310 -10.516 12.497 +PL1 C48 C48 C CR5 0 9.654 -9.557 11.591 +PL1 C49 C49 C C 0 8.760 -8.514 11.009 +PL1 C5 C5 C CH2 0 14.736 -10.917 21.411 +PL1 C51 C51 C CH2 0 6.524 -7.403 11.077 +PL1 C52 C52 C CH2 0 6.767 -5.970 11.576 +PL1 C53 C53 C CH2 0 6.707 -4.855 10.543 +PL1 C54 C54 C CH1 0 6.719 -2.390 11.114 +PL1 C56 C56 C CR6 0 7.082 -1.340 10.065 +PL1 C57 C57 C CR16 0 8.397 -0.906 9.869 +PL1 C58 C58 C CR16 0 8.697 0.051 8.912 +PL1 C59 C59 C CR16 0 7.699 0.596 8.142 +PL1 C6 C6 C CH1 0 15.736 -11.204 20.257 +PL1 C60 C60 C CR16 0 6.399 0.189 8.319 +PL1 C61 C61 C CR16 0 6.088 -0.768 9.273 +PL1 C7 C7 C CR6 0 16.513 -9.943 19.863 +PL1 C8 C8 C CR6 0 16.441 -7.750 19.073 +PL1 C9 C9 C CR6 0 17.862 -7.672 19.065 +PL1 CA CA C CH3 0 18.580 -6.411 18.640 +PL1 CB CB C CH3 0 22.439 -10.358 15.690 +PL1 CC CC C CH3 0 23.037 -15.054 16.214 +PL1 CD CD C CH3 0 16.982 -14.175 16.708 +PL1 CE CE C CH3 0 6.899 -1.857 12.533 +PL1 NA NA N NH2 0 17.705 -14.188 24.590 +PL1 NB NB N N32 0 18.707 -11.570 22.290 +PL1 NC NC N N31 0 16.689 -12.340 20.417 +PL1 ND ND N NH2 0 12.588 -11.689 20.553 +PL1 NE NE N NRD6 0 15.812 -8.886 19.450 +PL1 NF NF N NH2 0 15.608 -6.748 18.718 +PL1 NG NG N NRD6 1 17.850 -9.942 19.824 +PL1 NH NH N NH1 0 20.526 -10.105 20.106 +PL1 NI NI N NR15 0 21.353 -15.075 20.105 +PL1 NJ NJ N NRD5 0 20.328 -13.154 20.445 +PL1 NK NK N NH1 0 21.940 -11.337 17.858 +PL1 NL NL N NH1 0 19.698 -15.025 15.367 +PL1 NM NM N NH1 0 16.521 -15.089 13.460 +PL1 NN NN N NRD5 0 13.690 -11.679 12.491 +PL1 NO NO N NRD5 0 10.994 -9.562 11.227 +PL1 NP NP N NH1 0 7.534 -8.358 11.550 +PL1 NQ NQ N N31 0 7.466 -3.671 11.016 +PL1 O1 O1 O O 0 19.496 -14.091 23.241 +PL1 O12 O12 O O 0 20.804 -8.108 19.083 +PL1 O1P O1P O OC -1 18.973 -11.329 17.109 +PL1 O2P O2P O OH1 0 18.168 -10.389 16.546 +PL1 O30 O30 O O 0 23.829 -10.440 18.759 +PL1 O36 O36 O O 0 20.393 -15.973 17.301 +PL1 O4 O4 O O 0 13.395 -12.623 22.424 +PL1 O40 O40 O O 0 18.659 -14.636 12.907 +PL1 O49 O49 O O 0 9.139 -7.829 10.053 +PL1 OH1 OH1 O OH1 0 21.642 -11.308 22.433 +PL1 OH2 OH2 O OH1 0 22.258 -12.947 14.477 +PL1 OH3 OH3 O OH1 0 16.227 -16.310 15.870 +PL1 S43 S43 S S2 0 15.502 -10.831 10.962 +PL1 S46 S46 S S2 0 10.681 -11.455 12.875 +PL1 H13 H13 H H 0 22.410 -9.684 20.587 +PL1 H14 H14 H H 0 23.170 -11.766 21.280 +PL1 H2 H2 H H 0 17.145 -12.048 23.400 +PL1 H28 H28 H H 0 23.222 -14.344 20.619 +PL1 H29 H29 H H 0 19.363 -14.820 19.834 +PL1 H3E H3E H H 0 15.926 -13.287 22.052 +PL1 H3X H3X H H 0 17.173 -14.006 21.423 +PL1 H31 H31 H H 0 23.404 -11.915 16.609 +PL1 H33 H33 H H 0 20.782 -12.591 15.728 +PL1 H34 H34 H H 0 21.900 -14.021 17.515 +PL1 H37 H37 H H 0 18.571 -16.592 14.902 +PL1 H38 H38 H H 0 17.811 -16.010 17.002 +PL1 H1E H1E H H 0 16.306 -14.250 11.654 +PL1 H1X H1X H H 0 14.927 -14.489 12.409 +PL1 H2E H2E H H 0 16.788 -12.411 12.959 +PL1 H2X H2X H H 0 15.606 -12.741 13.960 +PL1 H44 H44 H H 0 13.699 -9.555 10.100 +PL1 H47 H47 H H 0 8.450 -10.666 12.852 +PL1 H5E H5E H H 0 15.199 -10.931 22.258 +PL1 H5X H5X H H 0 14.423 -10.005 21.332 +PL1 H6E H6E H H 0 6.509 -7.419 10.097 +PL1 H6X H6X H H 0 5.644 -7.702 11.385 +PL1 H7E H7E H H 0 7.647 -5.940 12.013 +PL1 H7X H7X H H 0 6.110 -5.774 12.279 +PL1 H8E H8E H H 0 5.770 -4.630 10.369 +PL1 H8X H8X H H 0 7.096 -5.168 9.700 +PL1 H54 H54 H H 0 5.757 -2.586 11.012 +PL1 H57 H57 H H 0 9.091 -1.275 10.392 +PL1 H58 H58 H H 0 9.591 0.329 8.791 +PL1 H59 H59 H H 0 7.906 1.248 7.491 +PL1 H6 H6 H H 0 15.160 -11.438 19.484 +PL1 H60 H60 H H 0 5.713 0.563 7.790 +PL1 H61 H61 H H 0 5.190 -1.038 9.383 +PL1 HAA HAA H H 0 17.950 -5.731 18.364 +PL1 HAB HAB H H 0 19.166 -6.607 17.891 +PL1 HAC HAC H H 0 19.107 -6.071 19.383 +PL1 HBA HBA H H 0 22.850 -9.643 16.202 +PL1 HBB HBB H H 0 21.521 -10.114 15.480 +PL1 HBC HBC H H 0 22.937 -10.482 14.864 +PL1 HCA HCA H H 0 23.058 -15.844 16.780 +PL1 HCB HCB H H 0 23.840 -14.527 16.368 +PL1 HCC HCC H H 0 23.004 -15.329 15.283 +PL1 HDA HDA H H 0 16.336 -14.255 17.431 +PL1 HDB HDB H H 0 16.582 -13.682 15.973 +PL1 HDC HDC H H 0 17.766 -13.701 17.029 +PL1 HEA HEA H H 0 7.844 -1.718 12.711 +PL1 HEB HEB H H 0 6.542 -2.500 13.169 +PL1 HEC HEC H H 0 6.425 -1.014 12.626 +PL1 HA1 HA1 H H 0 18.072 -14.843 25.063 +PL1 HA2 HA2 H H 0 16.894 -13.900 24.818 +PL1 HB1 HB1 H H 0 18.275 -10.817 22.023 +PL1 HB2 HB2 H H 0 19.279 -11.339 22.957 +PL1 HNC HNC H H 0 16.499 -12.937 19.776 +PL1 HD1 HD1 H H 0 11.872 -12.213 20.578 +PL1 HD2 HD2 H H 0 12.656 -11.087 19.900 +PL1 HF1 HF1 H H 0 14.744 -6.895 18.737 +PL1 HF2 HF2 H H 0 15.861 -5.952 18.478 +PL1 HNH HNH H H 0 19.950 -10.650 20.468 +PL1 HNI HNI H H 0 21.495 -15.927 19.901 +PL1 HNK HNK H H 0 21.110 -11.537 17.988 +PL1 HNL HNL H H 0 19.979 -14.559 14.694 +PL1 HNM HNM H H 0 16.004 -15.708 13.802 +PL1 HNP HNP H H 0 7.320 -8.833 12.237 +PL1 HNQ HNQ H H 0 8.190 -3.586 10.499 +PL1 H2P H2P H H 0 17.419 -10.754 16.304 +PL1 HO1 HO1 H H 0 21.841 -11.904 23.012 +PL1 HO2 HO2 H H 0 21.740 -13.401 13.956 +PL1 HO3 HO3 H H 0 15.721 -16.477 16.554 loop_ _chem_comp_tree.comp_id @@ -491,8 +491,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PL1 NG CO SING n 2.040 0.04 2.040 0.04 -PL1 O1P CO SING n 2.010 0.04 2.010 0.04 +PL1 NG CO SINGLE n 2.05 0.11 2.05 0.11 +PL1 O1P CO SINGLE n 2.07 0.09 2.07 0.09 PL1 C1 C2 SINGLE n 1.526 0.0100 1.526 0.0100 PL1 C1 NA SINGLE n 1.324 0.0120 1.324 0.0120 PL1 C1 O1 DOUBLE n 1.229 0.0152 1.229 0.0152 @@ -911,6 +911,7 @@ PL1 C33 OH2 HO2 109.029 3.00 PL1 C38 OH3 HO3 109.544 3.00 PL1 C43 S43 C44 102.818 3.00 PL1 C46 S46 C47 94.344 1.50 +PL1 NG CO O1P 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -1023,6 +1024,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PL1 plan-21 CO 0.060 +PL1 plan-21 NG 0.060 +PL1 plan-21 C10 0.060 +PL1 plan-21 C7 0.060 PL1 plan-1 C10 0.020 PL1 plan-1 C12 0.020 PL1 plan-1 C6 0.020 @@ -1169,7 +1174,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PL1 acedrg 300 "dictionary generator" -PL1 acedrg_database 12 "data source" -PL1 rdkit 2019.09.1 "Chemoinformatics tool" -PL1 servalcat 0.4.88 'optimization tool' +PL1 acedrg 311 'dictionary generator' +PL1 'acedrg_database' 12 'data source' +PL1 rdkit 2019.09.1 'Chemoinformatics tool' +PL1 servalcat 0.4.93 'optimization tool' +PL1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PMB.cif b/p/PMB.cif index caef9349ec..ab56506807 100644 --- a/p/PMB.cif +++ b/p/PMB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PMB PMB "PARA-MERCURY-BENZENESULFONIC ACID" NON-POLYMER 15 10 . data_comp_PMB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,22 +20,22 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PMB HG HG HG HG 1.00 -5.948 45.563 25.977 -PMB C1 C1 C CR6 0 -6.324 40.796 26.583 -PMB C2 C2 C CR16 0 -5.276 41.488 27.170 -PMB C3 C3 C CR16 0 -5.169 42.854 26.999 -PMB C4 C4 C CR6 -1 -6.107 43.535 26.234 -PMB C5 C5 C CR16 0 -7.154 42.838 25.643 -PMB C6 C6 C CR16 0 -7.260 41.472 25.815 -PMB S1 S1 S S3 0 -6.460 39.036 26.802 -PMB O1 O1 O O 0 -5.943 38.722 28.109 -PMB O2 O2 O O 0 -5.750 38.423 25.710 -PMB O3 O3 O OH1 0 -7.906 38.685 26.743 -PMB H2 H2 H H 0 -4.644 41.028 27.686 -PMB H3 H3 H H 0 -4.454 43.315 27.405 -PMB H5 H5 H H 0 -7.798 43.289 25.121 -PMB H6 H6 H H 0 -7.966 41.002 25.418 -PMB HO3 HO3 H H 0 -8.000 37.871 26.892 +PMB HG HG HG HG 1.00 -5.881 45.572 25.916 +PMB C1 C1 C CR6 0 -6.385 40.833 26.633 +PMB C2 C2 C CR16 0 -5.129 41.415 26.716 +PMB C3 C3 C CR16 0 -4.984 42.773 26.509 +PMB C4 C4 C CR6 -1 -6.095 43.556 26.223 +PMB C5 C5 C CR16 0 -7.352 42.969 26.145 +PMB C6 C6 C CR16 0 -7.496 41.612 26.352 +PMB S1 S1 S S3 0 -6.572 39.084 26.903 +PMB O1 O1 O O 0 -6.845 38.905 28.306 +PMB O2 O2 O O 0 -5.369 38.443 26.437 +PMB O3 O3 O OH1 0 -7.728 38.624 26.086 +PMB H2 H2 H H 0 -4.381 40.886 26.909 +PMB H3 H3 H H 0 -4.125 43.158 26.565 +PMB H5 H5 H H 0 -8.114 43.490 25.951 +PMB H6 H6 H H 0 -8.343 41.216 26.299 +PMB HO3 HO3 H H 0 -7.868 37.816 26.234 loop_ _chem_comp_tree.comp_id @@ -92,7 +91,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PMB C4 HG SING n 2.05 0.2 2.05 0.2 +PMB C4 HG SINGLE n 2.05 0.2 2.05 0.2 PMB C1 C2 DOUBLE y 1.385 0.0100 1.385 0.0100 PMB C1 C6 SINGLE y 1.385 0.0100 1.385 0.0100 PMB C1 S1 SINGLE n 1.773 0.0160 1.773 0.0160 @@ -152,17 +151,13 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PMB const_0 C6 C1 C2 C3 0.000 0.0 1 -PMB const_1 S1 C1 C2 H2 0.000 0.0 1 -PMB const_2 C2 C1 C6 C5 0.000 0.0 1 -PMB const_3 S1 C1 C6 H6 0.000 0.0 1 +PMB const_0 S1 C1 C2 C3 180.000 0.0 1 +PMB const_1 S1 C1 C6 C5 180.000 0.0 1 PMB sp2_sp3_1 C2 C1 S1 O1 150.000 20.0 6 -PMB const_4 C1 C2 C3 C4 0.000 0.0 1 -PMB const_5 H2 C2 C3 H3 0.000 0.0 1 -PMB const_6 C2 C3 C4 C5 0.000 0.0 1 -PMB const_7 C3 C4 C5 C6 0.000 0.0 1 -PMB const_8 C4 C5 C6 C1 0.000 0.0 1 -PMB const_9 H5 C5 C6 H6 0.000 0.0 1 +PMB const_2 C1 C2 C3 C4 0.000 0.0 1 +PMB const_3 C2 C3 C4 C5 0.000 0.0 1 +PMB const_4 C3 C4 C5 C6 0.000 0.0 1 +PMB const_5 C4 C5 C6 C1 0.000 0.0 1 PMB sp3_sp3_1 HO3 O3 S1 O1 -60.000 10.0 3 loop_ @@ -180,7 +175,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PMB plan-1 HG 0.020 +PMB plan-2 HG 0.060 +PMB plan-2 C4 0.060 +PMB plan-2 C3 0.060 +PMB plan-2 C5 0.060 PMB plan-1 C1 0.020 PMB plan-1 C2 0.020 PMB plan-1 C3 0.020 @@ -210,8 +208,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PMB acedrg 292 'dictionary generator' +PMB acedrg 311 'dictionary generator' PMB 'acedrg_database' 12 'data source' PMB rdkit 2019.09.1 'Chemoinformatics tool' -PMB servalcat 0.4.69 'optimization tool' -PMB metalCoord 0.1.19 'metal coordination analysis' +PMB servalcat 0.4.93 'optimization tool' +PMB metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PMR.cif b/p/PMR.cif index aa9b755644..eb6dc7602f 100644 --- a/p/PMR.cif +++ b/p/PMR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PMR PMR Protochlorophyllide NON-POLYMER 75 44 . data_comp_PMR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,82 +20,82 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PMR MG MG MG MG 2.00 51.402 48.074 111.321 -PMR CBB CBB C C2 0 57.527 49.046 112.893 -PMR CAB CAB C C1 0 56.579 49.911 112.628 -PMR C3B C3B C CR5 0 55.105 49.759 112.553 -PMR C2B C2B C CR5 0 54.187 50.759 112.953 -PMR CMB CMB C CH3 0 54.564 52.131 113.443 -PMR C1B C1B C CR5 0 52.903 50.252 112.776 -PMR CHB CHB C C1 0 51.673 50.873 113.053 -PMR NB NB N NRD5 -1 52.985 48.978 112.328 -PMR C4B C4B C CR5 0 54.330 48.647 112.227 -PMR CHC CHC C C1 0 54.742 47.388 111.725 -PMR C1C C1C C CR5 0 54.055 46.433 110.951 -PMR NC NC N NRD5 0 52.712 46.475 110.734 -PMR C2C C2C C CR5 0 54.588 45.357 110.276 -PMR CMC CMC C CH3 0 56.037 44.943 110.236 -PMR C3C C3C C CR5 0 53.559 44.720 109.636 -PMR CAC CAC C CH2 0 53.656 43.484 108.778 -PMR CBC CBC C CH3 0 53.405 42.202 109.561 -PMR C4C C4C C CR5 0 52.404 45.423 109.916 -PMR CHD CHD C C1 0 51.089 45.123 109.500 -PMR C1D C1D C CR5 0 49.907 45.621 110.048 -PMR C2D C2D C CR5 0 48.574 45.206 109.846 -PMR CMD CMD C CH3 0 48.041 44.127 108.961 -PMR ND ND N NRD5 -1 49.937 46.658 110.970 -PMR C4D C4D C CR55 0 48.692 46.896 111.320 -PMR C3D C3D C CR55 0 47.798 46.047 110.667 -PMR CAD CAD C CR5 0 46.432 46.364 111.100 -PMR OAD OAD O O 0 45.364 45.863 110.777 -PMR CBD CBD C CH1 0 46.541 47.518 112.114 -PMR CGD CGD C C 0 45.694 48.701 111.645 -PMR O1D O1D O O 0 44.789 49.160 112.290 -PMR O2D O2D O O 0 46.059 49.129 110.422 -PMR C2O C2O C CH3 0 45.826 50.523 110.086 -PMR CHA CHA C CR5 0 48.014 47.827 112.192 -PMR C1A C1A C CR5 0 48.735 48.875 112.916 -PMR NA NA N NRD5 0 49.985 49.257 112.449 -PMR C4A C4A C CR5 0 50.421 50.270 113.234 -PMR C3A C3A C CR5 0 49.536 50.488 114.261 -PMR CMA CMA C CH3 0 49.662 51.477 115.392 -PMR C2A C2A C CR5 0 48.440 49.629 114.076 -PMR CAA CAA C CH2 0 47.223 49.533 114.958 -PMR CBA CBA C CH2 0 47.356 48.540 116.110 -PMR CGA CGA C C 0 47.579 47.089 115.692 -PMR O1A O1A O O 0 46.577 46.354 115.567 -PMR O2A O2A O OC -1 48.753 46.711 115.497 -PMR HBB HBB H H 0 58.426 49.328 112.914 -PMR HBBA HBBA H H 0 57.314 48.142 113.052 -PMR HAB HAB H H 0 56.905 50.794 112.559 -PMR HMB HMB H H 0 53.813 52.737 113.355 -PMR HMBA HMBA H H 0 55.304 52.477 112.918 -PMR HMBB HMBB H H 0 54.829 52.082 114.376 -PMR HHB HHB H H 0 51.721 51.778 113.325 -PMR HHC HHC H H 0 55.660 47.210 111.854 -PMR HMC HMC H H 0 56.107 43.978 110.161 -PMR HMCA HMCA H H 0 56.486 45.221 111.049 -PMR HMCB HMCB H H 0 56.472 45.356 109.472 -PMR HAC HAC H H 0 54.548 43.435 108.364 -PMR HACA HACA H H 0 52.999 43.543 108.048 -PMR HBC HBC H H 0 53.484 41.435 108.965 -PMR HBCA HBCA H H 0 52.508 42.223 109.943 -PMR HBCB HBCB H H 0 54.060 42.124 110.279 -PMR HHD HHD H H 0 50.981 44.459 108.834 -PMR HMD HMD H H 0 47.221 43.770 109.342 -PMR HMDA HMDA H H 0 48.698 43.415 108.884 -PMR HMDB HMDB H H 0 47.856 44.492 108.079 -PMR HBD HBD H H 0 46.223 47.243 113.006 -PMR H2O H2O H H 0 44.871 50.697 110.075 -PMR H2OA H2OA H H 0 46.198 50.708 109.208 -PMR H2OB H2OB H H 0 46.254 51.092 110.746 -PMR HMA HMA H H 0 48.827 51.958 115.504 -PMR HMAA HMAA H H 0 50.367 52.115 115.203 -PMR HMAB HMAB H H 0 49.871 51.004 116.214 -PMR HAA HAA H H 0 46.449 49.276 114.416 -PMR HAAA HAAA H H 0 47.011 50.417 115.328 -PMR HBA HBA H H 0 46.540 48.584 116.660 -PMR HBAA HBAA H H 0 48.110 48.819 116.680 +PMR MG MG MG MG 2.00 51.492 47.801 111.724 +PMR CBB CBB C C2 0 57.770 48.849 112.734 +PMR CAB CAB C C1 0 56.742 49.479 113.256 +PMR C3B C3B C CR5 0 55.257 49.328 113.157 +PMR C2B C2B C CR5 0 54.342 50.176 113.830 +PMR CMB CMB C CH3 0 54.739 51.338 114.702 +PMR C1B C1B C CR5 0 53.048 49.749 113.528 +PMR CHB CHB C C1 0 51.833 50.301 113.982 +PMR NB NB N NRD5 -1 53.114 48.676 112.710 +PMR C4B C4B C CR5 0 54.460 48.398 112.487 +PMR CHC CHC C C1 0 54.853 47.326 111.651 +PMR C1C C1C C CR5 0 54.129 46.288 111.037 +PMR NC NC N NRD5 1 52.771 46.229 111.022 +PMR C2C C2C C CR5 0 54.638 45.176 110.404 +PMR CMC CMC C CH3 0 56.093 44.837 110.200 +PMR C3C C3C C CR5 0 53.580 44.430 109.966 +PMR CAC CAC C CH2 0 53.650 43.127 109.208 +PMR CBC CBC C CH3 0 53.613 41.910 110.124 +PMR C4C C4C C CR5 0 52.428 45.083 110.359 +PMR CHD CHD C C1 0 51.098 44.683 110.125 +PMR C1D C1D C CR5 0 49.926 45.350 110.478 +PMR C2D C2D C CR5 0 48.590 44.988 110.205 +PMR CMD CMD C CH3 0 48.051 43.814 109.454 +PMR ND ND N NRD5 -1 49.949 46.536 111.208 +PMR C4D C4D C CR55 0 48.701 46.909 111.366 +PMR C3D C3D C CR55 0 47.811 46.008 110.777 +PMR CAD CAD C CR5 0 46.440 46.470 111.008 +PMR OAD OAD O O 0 45.369 45.944 110.742 +PMR CBD CBD C CH1 0 46.550 47.856 111.657 +PMR CGD CGD C C 0 46.069 48.918 110.670 +PMR O1D O1D O O 0 45.112 49.618 110.871 +PMR O2D O2D O O 0 46.842 48.964 109.568 +PMR C2O C2O C CH3 0 46.509 49.924 108.531 +PMR CHA CHA C CR5 0 48.007 47.999 112.020 +PMR C1A C1A C CR5 0 48.702 48.996 112.839 +PMR NA NA N NRD5 1 50.093 49.000 112.877 +PMR C4A C4A C CR5 0 50.480 50.000 113.716 +PMR C3A C3A C CR5 0 49.371 50.639 114.229 +PMR CMA CMA C CH3 0 49.320 51.794 115.199 +PMR C2A C2A C CR5 0 48.226 50.020 113.703 +PMR CAA CAA C CH2 0 46.809 50.419 114.028 +PMR CBA CBA C CH2 0 46.230 49.805 115.302 +PMR CGA CGA C C 0 46.186 48.280 115.345 +PMR O1A O1A O O 0 45.117 47.717 115.026 +PMR O2A O2A O OC -1 47.217 47.672 115.701 +PMR HBB HBB H H 0 58.645 49.132 112.943 +PMR HBBA HBBA H H 0 57.641 48.117 112.157 +PMR HAB HAB H H 0 57.040 50.173 113.822 +PMR HMB HMB H H 0 53.984 51.930 114.841 +PMR HMBA HMBA H H 0 55.450 51.842 114.275 +PMR HMBB HMBB H H 0 55.051 51.008 115.561 +PMR HHB HHB H H 0 51.952 51.001 114.605 +PMR HHC HHC H H 0 55.767 47.349 111.419 +PMR HMC HMC H H 0 56.224 43.877 110.264 +PMR HMCA HMCA H H 0 56.636 45.267 110.879 +PMR HMCB HMCB H H 0 56.378 45.141 109.322 +PMR HAC HAC H H 0 54.475 43.097 108.672 +PMR HACA HACA H H 0 52.894 43.074 108.581 +PMR HBC HBC H H 0 53.661 41.097 109.589 +PMR HBCA HBCA H H 0 52.783 41.913 110.636 +PMR HBCB HBCB H H 0 54.371 41.940 110.737 +PMR HHD HHD H H 0 50.969 43.856 109.682 +PMR HMD HMD H H 0 47.158 43.606 109.776 +PMR HMDA HMDA H H 0 48.631 43.046 109.592 +PMR HMDB HMDB H H 0 48.013 44.024 108.506 +PMR HBD HBD H H 0 46.003 47.913 112.473 +PMR H2O H2O H H 0 45.614 49.746 108.201 +PMR H2OA H2OA H H 0 47.146 49.846 107.802 +PMR H2OB H2OB H H 0 46.547 50.822 108.900 +PMR HMA HMA H H 0 48.771 52.506 114.832 +PMR HMAA HMAA H H 0 50.209 52.141 115.364 +PMR HMAB HMAB H H 0 48.935 51.495 116.038 +PMR HAA HAA H H 0 46.226 50.180 113.279 +PMR HAAA HAAA H H 0 46.751 51.397 114.099 +PMR HBA HBA H H 0 45.313 50.145 115.423 +PMR HBAA HBAA H H 0 46.761 50.121 116.069 loop_ _chem_comp_tree.comp_id @@ -280,10 +279,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PMR MG NB SING n 2.09 0.04 2.09 0.04 -PMR MG NC SING n 2.09 0.04 2.09 0.04 -PMR MG ND SING n 2.09 0.04 2.09 0.04 -PMR MG NA SING n 2.09 0.04 2.09 0.04 +PMR MG NB SINGLE n 2.09 0.04 2.09 0.04 +PMR MG NC SINGLE n 2.09 0.04 2.09 0.04 +PMR MG ND SINGLE n 2.09 0.04 2.09 0.04 +PMR MG NA SINGLE n 2.09 0.04 2.09 0.04 PMR CBB CAB DOUBLE n 1.306 0.0200 1.306 0.0200 PMR CAB C3B SINGLE n 1.456 0.0200 1.456 0.0200 PMR C3B C2B DOUBLE y 1.401 0.0200 1.401 0.0200 @@ -372,152 +371,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PMR CAB CBB HBB 119.970 1.50 -PMR CAB CBB HBBA 119.970 1.50 -PMR HBB CBB HBBA 120.061 1.50 -PMR CBB CAB C3B 127.109 3.00 -PMR CBB CAB HAB 116.872 2.59 -PMR C3B CAB HAB 116.019 1.61 -PMR CAB C3B C2B 125.770 3.00 -PMR CAB C3B C4B 126.798 3.00 -PMR C2B C3B C4B 107.432 3.00 -PMR C3B C2B CMB 125.036 3.00 -PMR C3B C2B C1B 108.186 3.00 -PMR CMB C2B C1B 126.778 1.50 -PMR C2B CMB HMB 109.572 1.50 -PMR C2B CMB HMBA 109.572 1.50 -PMR C2B CMB HMBB 109.572 1.50 -PMR HMB CMB HMBA 109.322 1.87 -PMR HMB CMB HMBB 109.322 1.87 -PMR HMBA CMB HMBB 109.322 1.87 -PMR C2B C1B CHB 128.232 3.00 -PMR C2B C1B NB 109.291 1.50 -PMR CHB C1B NB 122.477 3.00 -PMR C1B CHB C4A 124.237 3.00 -PMR C1B CHB HHB 117.882 3.00 -PMR C4A CHB HHB 117.882 3.00 -PMR C1B NB C4B 105.796 3.00 -PMR C3B C4B NB 109.294 2.29 -PMR C3B C4B CHC 128.949 3.00 -PMR NB C4B CHC 121.757 3.00 -PMR C4B CHC C1C 124.237 3.00 -PMR C4B CHC HHC 117.882 3.00 -PMR C1C CHC HHC 117.882 3.00 -PMR CHC C1C NC 122.751 3.00 -PMR CHC C1C C2C 128.506 3.00 -PMR NC C1C C2C 108.743 1.50 -PMR C1C NC C4C 105.249 3.00 -PMR C1C C2C CMC 126.624 1.50 -PMR C1C C2C C3C 108.632 3.00 -PMR CMC C2C C3C 124.744 3.00 -PMR C2C CMC HMC 109.572 1.50 -PMR C2C CMC HMCA 109.572 1.50 -PMR C2C CMC HMCB 109.572 1.50 -PMR HMC CMC HMCA 109.322 1.87 -PMR HMC CMC HMCB 109.322 1.87 -PMR HMCA CMC HMCB 109.322 1.87 -PMR C2C C3C CAC 125.891 1.50 -PMR C2C C3C C4C 108.632 3.00 -PMR CAC C3C C4C 125.476 3.00 -PMR C3C CAC CBC 112.705 1.50 -PMR C3C CAC HAC 109.068 1.50 -PMR C3C CAC HACA 109.068 1.50 -PMR CBC CAC HAC 108.996 1.50 -PMR CBC CAC HACA 108.996 1.50 -PMR HAC CAC HACA 107.849 1.50 -PMR CAC CBC HBC 109.532 1.50 -PMR CAC CBC HBCA 109.532 1.50 -PMR CAC CBC HBCB 109.532 1.50 -PMR HBC CBC HBCA 109.323 2.47 -PMR HBC CBC HBCB 109.323 2.47 -PMR HBCA CBC HBCB 109.323 2.47 -PMR NC C4C C3C 108.743 1.50 -PMR NC C4C CHD 122.751 3.00 -PMR C3C C4C CHD 128.506 3.00 -PMR C4C CHD C1D 124.237 3.00 -PMR C4C CHD HHD 117.882 3.00 -PMR C1D CHD HHD 117.882 3.00 -PMR CHD C1D C2D 128.239 3.00 -PMR CHD C1D ND 122.485 3.00 -PMR C2D C1D ND 109.276 1.50 -PMR C1D C2D CMD 126.185 3.00 -PMR C1D C2D C3D 107.874 3.00 -PMR CMD C2D C3D 125.941 2.54 -PMR C2D CMD HMD 109.553 1.50 -PMR C2D CMD HMDA 109.553 1.50 -PMR C2D CMD HMDB 109.553 1.50 -PMR HMD CMD HMDA 109.464 1.50 -PMR HMD CMD HMDB 109.464 1.50 -PMR HMDA CMD HMDB 109.464 1.50 -PMR C1D ND C4D 105.587 1.50 -PMR ND C4D C3D 108.910 3.00 -PMR ND C4D CHA 138.251 3.00 -PMR C3D C4D CHA 112.839 3.00 -PMR C2D C3D C4D 108.353 3.00 -PMR C2D C3D CAD 143.145 2.44 -PMR C4D C3D CAD 108.502 3.00 -PMR C3D CAD OAD 130.496 1.50 -PMR C3D CAD CBD 106.575 1.50 -PMR OAD CAD CBD 122.928 1.50 -PMR CAD CBD CGD 108.936 3.00 -PMR CAD CBD CHA 104.366 1.50 -PMR CAD CBD HBD 112.478 3.00 -PMR CGD CBD CHA 112.645 1.50 -PMR CGD CBD HBD 108.862 1.97 -PMR CHA CBD HBD 109.295 1.50 -PMR CBD CGD O1D 124.240 1.50 -PMR CBD CGD O2D 111.943 1.50 -PMR O1D CGD O2D 123.817 1.75 -PMR CGD O2D C2O 116.110 1.50 -PMR O2D C2O H2O 109.385 1.50 -PMR O2D C2O H2OA 109.385 1.50 -PMR O2D C2O H2OB 109.385 1.50 -PMR H2O C2O H2OA 109.526 2.98 -PMR H2O C2O H2OB 109.526 2.98 -PMR H2OA C2O H2OB 109.526 2.98 -PMR C4D CHA CBD 108.933 1.50 -PMR C4D CHA C1A 127.812 3.00 -PMR CBD CHA C1A 123.255 3.00 -PMR CHA C1A NA 124.109 3.00 -PMR CHA C1A C2A 127.088 3.00 -PMR NA C1A C2A 108.803 1.50 -PMR C1A NA C4A 106.500 1.50 -PMR CHB C4A NA 122.493 3.00 -PMR CHB C4A C3A 128.248 3.00 -PMR NA C4A C3A 109.259 1.50 -PMR C4A C3A CMA 127.805 1.50 -PMR C4A C3A C2A 107.569 3.00 -PMR CMA C3A C2A 124.626 2.45 -PMR C3A CMA HMA 109.572 1.50 -PMR C3A CMA HMAA 109.572 1.50 -PMR C3A CMA HMAB 109.572 1.50 -PMR HMA CMA HMAA 109.322 1.87 -PMR HMA CMA HMAB 109.322 1.87 -PMR HMAA CMA HMAB 109.322 1.87 -PMR C1A C2A C3A 107.869 3.00 -PMR C1A C2A CAA 125.388 3.00 -PMR C3A C2A CAA 126.743 3.00 -PMR C2A CAA CBA 114.394 2.00 -PMR C2A CAA HAA 109.035 1.50 -PMR C2A CAA HAAA 109.035 1.50 -PMR CBA CAA HAA 108.631 1.50 -PMR CBA CAA HAAA 108.631 1.50 -PMR HAA CAA HAAA 107.419 2.31 -PMR CAA CBA CGA 114.716 3.00 -PMR CAA CBA HBA 108.790 1.50 -PMR CAA CBA HBAA 108.790 1.50 -PMR CGA CBA HBA 108.586 1.50 -PMR CGA CBA HBAA 108.586 1.50 -PMR HBA CBA HBAA 107.505 1.50 -PMR CBA CGA O1A 117.968 3.00 -PMR CBA CGA O2A 117.968 3.00 -PMR O1A CGA O2A 124.063 1.82 -PMR NC MG ND 90.00 6.000 -PMR NC MG NB 90.00 6.000 -PMR NC MG NA 180.000 6.000 -PMR ND MG NB 180.000 6.000 -PMR ND MG NA 90.00 6.000 -PMR NB MG NA 90.00 6.000 +PMR MG NB C1B 127.1020 5.0 +PMR MG NB C4B 127.1020 5.0 +PMR MG NC C1C 127.3755 5.0 +PMR MG NC C4C 127.3755 5.0 +PMR MG ND C1D 127.2065 5.0 +PMR MG ND C4D 127.2065 5.0 +PMR MG NA C1A 126.7500 5.0 +PMR MG NA C4A 126.7500 5.0 +PMR CAB CBB HBB 119.970 1.50 +PMR CAB CBB HBBA 119.970 1.50 +PMR HBB CBB HBBA 120.061 1.50 +PMR CBB CAB C3B 127.109 3.00 +PMR CBB CAB HAB 116.872 2.59 +PMR C3B CAB HAB 116.019 1.61 +PMR CAB C3B C2B 125.770 3.00 +PMR CAB C3B C4B 126.798 3.00 +PMR C2B C3B C4B 107.432 3.00 +PMR C3B C2B CMB 125.036 3.00 +PMR C3B C2B C1B 108.186 3.00 +PMR CMB C2B C1B 126.778 1.50 +PMR C2B CMB HMB 109.572 1.50 +PMR C2B CMB HMBA 109.572 1.50 +PMR C2B CMB HMBB 109.572 1.50 +PMR HMB CMB HMBA 109.322 1.87 +PMR HMB CMB HMBB 109.322 1.87 +PMR HMBA CMB HMBB 109.322 1.87 +PMR C2B C1B CHB 128.232 3.00 +PMR C2B C1B NB 109.291 1.50 +PMR CHB C1B NB 122.477 3.00 +PMR C1B CHB C4A 124.237 3.00 +PMR C1B CHB HHB 117.882 3.00 +PMR C4A CHB HHB 117.882 3.00 +PMR C1B NB C4B 105.796 3.00 +PMR C3B C4B NB 109.294 2.29 +PMR C3B C4B CHC 128.949 3.00 +PMR NB C4B CHC 121.757 3.00 +PMR C4B CHC C1C 124.237 3.00 +PMR C4B CHC HHC 117.882 3.00 +PMR C1C CHC HHC 117.882 3.00 +PMR CHC C1C NC 122.751 3.00 +PMR CHC C1C C2C 128.506 3.00 +PMR NC C1C C2C 108.743 1.50 +PMR C1C NC C4C 105.249 3.00 +PMR C1C C2C CMC 126.624 1.50 +PMR C1C C2C C3C 108.632 3.00 +PMR CMC C2C C3C 124.744 3.00 +PMR C2C CMC HMC 109.572 1.50 +PMR C2C CMC HMCA 109.572 1.50 +PMR C2C CMC HMCB 109.572 1.50 +PMR HMC CMC HMCA 109.322 1.87 +PMR HMC CMC HMCB 109.322 1.87 +PMR HMCA CMC HMCB 109.322 1.87 +PMR C2C C3C CAC 125.891 1.50 +PMR C2C C3C C4C 108.632 3.00 +PMR CAC C3C C4C 125.476 3.00 +PMR C3C CAC CBC 112.705 1.50 +PMR C3C CAC HAC 109.068 1.50 +PMR C3C CAC HACA 109.068 1.50 +PMR CBC CAC HAC 108.996 1.50 +PMR CBC CAC HACA 108.996 1.50 +PMR HAC CAC HACA 107.849 1.50 +PMR CAC CBC HBC 109.532 1.50 +PMR CAC CBC HBCA 109.532 1.50 +PMR CAC CBC HBCB 109.532 1.50 +PMR HBC CBC HBCA 109.323 2.47 +PMR HBC CBC HBCB 109.323 2.47 +PMR HBCA CBC HBCB 109.323 2.47 +PMR NC C4C C3C 108.743 1.50 +PMR NC C4C CHD 122.751 3.00 +PMR C3C C4C CHD 128.506 3.00 +PMR C4C CHD C1D 124.237 3.00 +PMR C4C CHD HHD 117.882 3.00 +PMR C1D CHD HHD 117.882 3.00 +PMR CHD C1D C2D 128.239 3.00 +PMR CHD C1D ND 122.485 3.00 +PMR C2D C1D ND 109.276 1.50 +PMR C1D C2D CMD 126.185 3.00 +PMR C1D C2D C3D 107.874 3.00 +PMR CMD C2D C3D 125.941 2.54 +PMR C2D CMD HMD 109.553 1.50 +PMR C2D CMD HMDA 109.553 1.50 +PMR C2D CMD HMDB 109.553 1.50 +PMR HMD CMD HMDA 109.464 1.50 +PMR HMD CMD HMDB 109.464 1.50 +PMR HMDA CMD HMDB 109.464 1.50 +PMR C1D ND C4D 105.587 1.50 +PMR ND C4D C3D 108.910 3.00 +PMR ND C4D CHA 138.251 3.00 +PMR C3D C4D CHA 112.839 3.00 +PMR C2D C3D C4D 108.353 3.00 +PMR C2D C3D CAD 143.145 2.44 +PMR C4D C3D CAD 108.502 3.00 +PMR C3D CAD OAD 130.496 1.50 +PMR C3D CAD CBD 106.575 1.50 +PMR OAD CAD CBD 122.928 1.50 +PMR CAD CBD CGD 108.936 3.00 +PMR CAD CBD CHA 104.366 1.50 +PMR CAD CBD HBD 112.478 3.00 +PMR CGD CBD CHA 112.645 1.50 +PMR CGD CBD HBD 108.862 1.97 +PMR CHA CBD HBD 109.295 1.50 +PMR CBD CGD O1D 124.240 1.50 +PMR CBD CGD O2D 111.943 1.50 +PMR O1D CGD O2D 123.817 1.75 +PMR CGD O2D C2O 116.110 1.50 +PMR O2D C2O H2O 109.385 1.50 +PMR O2D C2O H2OA 109.385 1.50 +PMR O2D C2O H2OB 109.385 1.50 +PMR H2O C2O H2OA 109.526 2.98 +PMR H2O C2O H2OB 109.526 2.98 +PMR H2OA C2O H2OB 109.526 2.98 +PMR C4D CHA CBD 108.933 1.50 +PMR C4D CHA C1A 127.812 3.00 +PMR CBD CHA C1A 123.255 3.00 +PMR CHA C1A NA 124.109 3.00 +PMR CHA C1A C2A 127.088 3.00 +PMR NA C1A C2A 108.803 1.50 +PMR C1A NA C4A 106.500 1.50 +PMR CHB C4A NA 122.493 3.00 +PMR CHB C4A C3A 128.248 3.00 +PMR NA C4A C3A 109.259 1.50 +PMR C4A C3A CMA 127.805 1.50 +PMR C4A C3A C2A 107.569 3.00 +PMR CMA C3A C2A 124.626 2.45 +PMR C3A CMA HMA 109.572 1.50 +PMR C3A CMA HMAA 109.572 1.50 +PMR C3A CMA HMAB 109.572 1.50 +PMR HMA CMA HMAA 109.322 1.87 +PMR HMA CMA HMAB 109.322 1.87 +PMR HMAA CMA HMAB 109.322 1.87 +PMR C1A C2A C3A 107.869 3.00 +PMR C1A C2A CAA 125.388 3.00 +PMR C3A C2A CAA 126.743 3.00 +PMR C2A CAA CBA 114.394 2.00 +PMR C2A CAA HAA 109.035 1.50 +PMR C2A CAA HAAA 109.035 1.50 +PMR CBA CAA HAA 108.631 1.50 +PMR CBA CAA HAAA 108.631 1.50 +PMR HAA CAA HAAA 107.419 2.31 +PMR CAA CBA CGA 114.716 3.00 +PMR CAA CBA HBA 108.790 1.50 +PMR CAA CBA HBAA 108.790 1.50 +PMR CGA CBA HBA 108.586 1.50 +PMR CGA CBA HBAA 108.586 1.50 +PMR HBA CBA HBAA 107.505 1.50 +PMR CBA CGA O1A 117.968 3.00 +PMR CBA CGA O2A 117.968 3.00 +PMR O1A CGA O2A 124.063 1.82 +PMR NC MG ND 87.68 4.56 +PMR NC MG NB 87.68 4.56 +PMR NC MG NA 156.75 5.59 +PMR ND MG NB 156.75 5.59 +PMR ND MG NA 87.68 4.56 +PMR NB MG NA 87.68 4.56 loop_ _chem_comp_tor.comp_id @@ -529,74 +536,51 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PMR sp2_sp2_55 C3B CAB CBB HBB 180.000 5.0 2 -PMR sp2_sp2_58 HAB CAB CBB HBBA 180.000 5.0 2 -PMR const_25 C2C C1C NC C4C 0.000 0.0 1 -PMR const_83 NC C1C C2C C3C 0.000 0.0 1 -PMR const_86 CHC C1C C2C CMC 0.000 0.0 1 -PMR const_27 C3C C4C NC C1C 0.000 0.0 1 -PMR sp2_sp3_19 C1C C2C CMC HMC 150.000 20.0 6 -PMR const_33 C1C C2C C3C C4C 0.000 0.0 1 -PMR const_36 CMC C2C C3C CAC 0.000 0.0 1 -PMR sp2_sp3_26 C2C C3C CAC CBC -90.000 20.0 6 -PMR const_29 C2C C3C C4C NC 0.000 0.0 1 -PMR const_32 CAC C3C C4C CHD 0.000 0.0 1 -PMR sp3_sp3_1 C3C CAC CBC HBC 180.000 10.0 3 -PMR sp2_sp2_87 C3C C4C CHD C1D 180.000 5.0 2 -PMR sp2_sp2_90 NC C4C CHD HHD 180.000 5.0 2 -PMR sp2_sp2_91 C2D C1D CHD C4C 180.000 5.0 2 -PMR sp2_sp2_94 ND C1D CHD HHD 180.000 5.0 2 -PMR const_37 ND C1D C2D C3D 0.000 0.0 1 -PMR const_40 CHD C1D C2D CMD 0.000 0.0 1 -PMR const_95 C2D C1D ND C4D 0.000 0.0 1 -PMR sp2_sp2_59 C2B C3B CAB CBB 180.000 5.0 2 -PMR sp2_sp2_62 C4B C3B CAB HAB 180.000 5.0 2 -PMR sp2_sp3_31 C1D C2D CMD HMD 150.000 20.0 6 -PMR const_41 C1D C2D C3D C4D 0.000 0.0 1 -PMR const_44 CMD C2D C3D CAD 0.000 0.0 1 -PMR const_49 C3D C4D ND C1D 0.000 0.0 1 -PMR const_45 C2D C3D C4D ND 0.000 0.0 1 -PMR const_48 CAD C3D C4D CHA 0.000 0.0 1 -PMR sp2_sp2_97 C3D C4D CHA CBD 0.000 5.0 1 -PMR sp2_sp2_100 ND C4D CHA C1A 0.000 5.0 1 -PMR sp2_sp2_51 C4D C3D CAD CBD 0.000 5.0 1 -PMR sp2_sp2_54 C2D C3D CAD OAD 0.000 5.0 1 -PMR sp2_sp3_5 OAD CAD CBD CGD -60.000 20.0 6 -PMR sp2_sp3_37 O1D CGD CBD CAD 0.000 20.0 6 -PMR sp2_sp3_8 C4D CHA CBD CGD 120.000 20.0 6 -PMR sp2_sp2_101 CBD CGD O2D C2O 180.000 5.0 2 -PMR const_13 C1B C2B C3B C4B 0.000 0.0 1 -PMR const_16 CMB C2B C3B CAB 0.000 0.0 1 -PMR const_63 C2B C3B C4B NB 0.000 0.0 1 -PMR const_66 CAB C3B C4B CHC 0.000 0.0 1 -PMR sp3_sp3_11 H2O C2O O2D CGD -60.000 20.0 3 -PMR sp2_sp2_103 C2A C1A CHA CBD 180.000 5.0 2 -PMR sp2_sp2_106 NA C1A CHA C4D 180.000 5.0 2 -PMR const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -PMR const_107 NA C1A C2A C3A 0.000 0.0 1 -PMR const_110 CHA C1A C2A CAA 0.000 0.0 1 -PMR const_sp2_sp2_3 C3A C4A NA C1A 0.000 0.0 1 -PMR const_sp2_sp2_5 C2A C3A C4A NA 0.000 0.0 1 -PMR const_sp2_sp2_8 CMA C3A C4A CHB 0.000 0.0 1 -PMR sp2_sp3_43 C4A C3A CMA HMA 150.000 20.0 6 -PMR const_sp2_sp2_9 C1A C2A C3A C4A 0.000 0.0 1 -PMR const_12 CAA C2A C3A CMA 0.000 0.0 1 -PMR sp2_sp3_50 C1A C2A CAA CBA -90.000 20.0 6 -PMR sp3_sp3_14 C2A CAA CBA CGA 180.000 10.0 3 -PMR sp2_sp3_13 C3B C2B CMB HMB 150.000 20.0 6 -PMR const_17 NB C1B C2B C3B 0.000 0.0 1 -PMR const_20 CHB C1B C2B CMB 0.000 0.0 1 -PMR sp2_sp3_56 O1A CGA CBA CAA 120.000 20.0 6 -PMR sp2_sp2_67 C2B C1B CHB C4A 180.000 5.0 2 -PMR sp2_sp2_70 NB C1B CHB HHB 180.000 5.0 2 -PMR const_21 C2B C1B NB C4B 0.000 0.0 1 -PMR sp2_sp2_71 C3A C4A CHB C1B 180.000 5.0 2 -PMR sp2_sp2_74 NA C4A CHB HHB 180.000 5.0 2 -PMR const_23 C3B C4B NB C1B 0.000 0.0 1 -PMR sp2_sp2_75 C3B C4B CHC C1C 180.000 5.0 2 -PMR sp2_sp2_78 NB C4B CHC HHC 180.000 5.0 2 -PMR sp2_sp2_79 C2C C1C CHC C4B 180.000 5.0 2 -PMR sp2_sp2_82 NC C1C CHC HHC 180.000 5.0 2 +PMR sp2_sp2_1 C3B CAB CBB HBB 180.000 5.0 2 +PMR const_0 CHC C1C NC C4C 180.000 0.0 1 +PMR const_1 CHC C1C C2C CMC 0.000 0.0 1 +PMR const_2 CHD C4C NC C1C 180.000 0.0 1 +PMR sp2_sp3_1 C1C C2C CMC HMC 150.000 20.0 6 +PMR const_3 CMC C2C C3C CAC 0.000 0.0 1 +PMR sp2_sp3_2 C2C C3C CAC CBC -90.000 20.0 6 +PMR const_4 CAC C3C C4C CHD 0.000 0.0 1 +PMR sp3_sp3_1 C3C CAC CBC HBC 180.000 10.0 3 +PMR sp2_sp2_2 NC C4C CHD C1D 0.000 5.0 2 +PMR sp2_sp2_3 C2D C1D CHD C4C 180.000 5.0 2 +PMR const_5 CHD C1D C2D CMD 0.000 0.0 1 +PMR const_6 CHD C1D ND C4D 180.000 0.0 1 +PMR sp2_sp2_4 C2B C3B CAB CBB 180.000 5.0 2 +PMR sp2_sp3_3 C1D C2D CMD HMD 150.000 20.0 6 +PMR const_7 CMD C2D C3D C4D 180.000 0.0 1 +PMR const_8 C3D C4D ND C1D 0.000 0.0 1 +PMR const_9 C2D C3D C4D ND 0.000 0.0 1 +PMR sp2_sp2_5 ND C4D CHA CBD 180.000 5.0 1 +PMR sp2_sp2_6 C2D C3D CAD OAD 0.000 5.0 1 +PMR sp2_sp3_4 OAD CAD CBD CGD -60.000 20.0 6 +PMR sp2_sp3_5 O1D CGD CBD CAD 0.000 20.0 6 +PMR sp2_sp3_6 C4D CHA CBD CGD 120.000 20.0 6 +PMR sp2_sp2_7 O1D CGD O2D C2O 0.000 5.0 2 +PMR const_10 CMB C2B C3B CAB 0.000 0.0 1 +PMR const_11 CAB C3B C4B CHC 0.000 0.0 1 +PMR sp2_sp3_7 H2O C2O O2D CGD -60.000 20.0 3 +PMR sp2_sp2_8 NA C1A CHA C4D 180.000 5.0 2 +PMR const_12 CHA C1A NA C4A 180.000 0.0 1 +PMR const_13 CHA C1A C2A CAA 0.000 0.0 1 +PMR const_14 CHB C4A NA C1A 180.000 0.0 1 +PMR const_15 CMA C3A C4A CHB 0.000 0.0 1 +PMR sp2_sp3_8 C4A C3A CMA HMA 150.000 20.0 6 +PMR const_16 CAA C2A C3A CMA 0.000 0.0 1 +PMR sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +PMR sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 +PMR sp2_sp3_10 C3B C2B CMB HMB 150.000 20.0 6 +PMR const_17 CHB C1B C2B CMB 0.000 0.0 1 +PMR sp2_sp3_11 O1A CGA CBA CAA 120.000 20.0 6 +PMR sp2_sp2_9 C2B C1B CHB C4A 180.000 5.0 2 +PMR const_18 CHB C1B NB C4B 180.000 0.0 1 +PMR sp2_sp2_10 NA C4A CHB C1B 0.000 5.0 2 +PMR const_19 CHC C4B NB C1B 180.000 0.0 1 +PMR sp2_sp2_11 C3B C4B CHC C1C 180.000 5.0 2 +PMR sp2_sp2_12 NC C1C CHC C4B 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -613,6 +597,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PMR plan-14 MG 0.060 +PMR plan-14 NB 0.060 +PMR plan-14 C1B 0.060 +PMR plan-14 C4B 0.060 +PMR plan-15 MG 0.060 +PMR plan-15 NC 0.060 +PMR plan-15 C1C 0.060 +PMR plan-15 C4C 0.060 +PMR plan-16 MG 0.060 +PMR plan-16 ND 0.060 +PMR plan-16 C1D 0.060 +PMR plan-16 C4D 0.060 +PMR plan-17 MG 0.060 +PMR plan-17 NA 0.060 +PMR plan-17 C1A 0.060 +PMR plan-17 C4A 0.060 PMR plan-1 C1C 0.020 PMR plan-1 C2C 0.020 PMR plan-1 C3C 0.020 @@ -722,14 +722,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PMR acedrg 289 "dictionary generator" -PMR acedrg_database 12 "data source" -PMR rdkit 2019.09.1 "Chemoinformatics tool" -PMR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PMR servalcat 0.4.62 'optimization tool' +PMR acedrg 311 'dictionary generator' +PMR 'acedrg_database' 12 'data source' +PMR rdkit 2019.09.1 'Chemoinformatics tool' +PMR servalcat 0.4.93 'optimization tool' +PMR metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PNI.cif b/p/PNI.cif index e39b6c4302..3baa05d4bc 100644 --- a/p/PNI.cif +++ b/p/PNI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PNI PNI "TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL" NON-POLYMER 88 52 . data_comp_PNI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,95 +20,95 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PNI NI NI NI NI 4.00 2.796 0.665 74.832 -PNI NA NA N NRD5 -1 1.502 2.048 75.402 -PNI C1A C1A C CR5 0 1.790 3.104 76.222 -PNI C2A C2A C CR15 0 0.927 4.143 75.930 -PNI C3A C3A C CR15 0 0.104 3.733 74.949 -PNI C4A C4A C CR5 0 0.452 2.432 74.614 -PNI C5A C5A C C 0 -0.125 1.579 73.643 -PNI C6A C6A C CR6 0 -1.088 2.149 72.651 -PNI C7A C7A C CR16 0 -2.442 2.287 72.965 -PNI C8A C8A C CR16 0 -3.312 2.826 72.053 -PNI NPA NPA N NR6 0 -2.876 3.232 70.831 -PNI C9A C9A C CR16 0 -1.565 3.091 70.496 -PNI C0A C0A C CR16 0 -0.667 2.559 71.385 -PNI CMA CMA C CH3 0 -3.841 3.822 69.851 -PNI NB NB N NRD5 -1 1.371 -0.341 73.913 -PNI C1B C1B C CR5 0 0.157 0.197 73.576 -PNI C2B C2B C CR15 0 -0.687 -0.827 73.189 -PNI C3B C3B C CR15 0 -0.008 -1.984 73.275 -PNI C4B C4B C CR5 0 1.271 -1.697 73.725 -PNI C5B C5B C C 0 2.347 -2.593 73.966 -PNI C6B C6B C CR6 0 2.061 -4.059 74.047 -PNI C7B C7B C CR16 0 1.704 -4.663 75.255 -PNI C8B C8B C CR16 0 1.428 -6.005 75.301 -PNI NPB NPB N NR6 0 1.494 -6.770 74.177 -PNI C9B C9B C CR16 0 1.856 -6.207 72.994 -PNI C0B C0B C CR16 0 2.139 -4.868 72.911 -PNI CMB CMB C CH3 0 1.180 -8.231 74.246 -PNI NC NC N NRD5 -1 3.993 -0.847 74.368 -PNI C1C C1C C CR5 0 3.685 -2.152 74.108 -PNI C2C C2C C CR15 0 4.868 -2.872 74.014 -PNI C3C C3C C CR15 0 5.891 -2.019 74.219 -PNI C4C C4C C CR5 0 5.354 -0.766 74.436 -PNI C5C C5C C C 0 5.982 0.461 74.696 -PNI C6C C6C C CR6 0 7.074 0.973 73.809 -PNI C7C C7C C CR16 0 6.867 1.136 72.437 -PNI C8C C8C C CR16 0 7.853 1.664 71.645 -PNI NPC NPC N NR6 0 9.042 2.051 72.180 -PNI C9C C9C C CR16 0 9.288 1.851 73.502 -PNI C0C C0C C CR16 0 8.331 1.306 74.319 -PNI CMC CMC C CH3 0 10.086 2.681 71.312 -PNI ND ND N NRD5 -1 4.238 1.718 75.738 -PNI C1D C1D C CR5 0 5.507 1.230 75.769 -PNI C2D C2D C CR15 0 6.102 1.600 76.961 -PNI C3D C3D C CR15 0 5.210 2.333 77.653 -PNI C4D C4D C CR5 0 4.050 2.414 76.899 -PNI C5D C5D C C 0 2.829 3.069 77.174 -PNI C6D C6D C CR6 0 2.610 3.769 78.476 -PNI C7D C7D C CR16 0 3.198 5.008 78.735 -PNI C8D C8D C CR16 0 2.952 5.657 79.917 -PNI C9D C9D C CR16 0 1.571 3.891 80.636 -PNI C0D C0D C CR16 0 1.800 3.211 79.468 -PNI CMD CMD C CH3 0 1.850 5.848 82.125 -PNI NPD NPD N NR6 0 2.129 5.112 80.853 -PNI H2A H2A H H 0 0.918 4.986 76.351 -PNI H3A H3A H H 0 -0.588 4.239 74.556 -PNI H7A H7A H H 0 -2.761 2.013 73.808 -PNI H8A H8A H H 0 -4.228 2.917 72.281 -PNI H9A H9A H H 0 -1.266 3.366 69.639 -PNI H0A H0A H H 0 0.239 2.473 71.138 -PNI HMA1 HMA1 H H 0 -3.378 4.451 69.271 -PNI HMA2 HMA2 H H 0 -4.549 4.290 70.327 -PNI HMA3 HMA3 H H 0 -4.228 3.114 69.313 -PNI H2B H2B H H 0 -1.582 -0.725 72.910 -PNI H3B H3B H H 0 -0.343 -2.842 73.069 -PNI H7B H7B H H 0 1.649 -4.147 76.041 -PNI H8B H8B H H 0 1.185 -6.402 76.126 -PNI H9B H9B H H 0 1.912 -6.744 72.214 -PNI H0B H0B H H 0 2.384 -4.494 72.082 -PNI HMB1 HMB1 H H 0 0.814 -8.530 73.395 -PNI HMB2 HMB2 H H 0 0.528 -8.396 74.948 -PNI HMB3 HMB3 H H 0 1.992 -8.727 74.438 -PNI H2C H2C H H 0 4.940 -3.796 73.841 -PNI H3C H3C H H 0 6.809 -2.234 74.214 -PNI H7C H7C H H 0 6.042 0.893 72.053 -PNI H8C H8C H H 0 7.696 1.773 70.717 -PNI H9C H9C H H 0 10.127 2.098 73.867 -PNI H0C H0C H H 0 8.517 1.179 75.234 -PNI HMC1 HMC1 H H 0 10.577 3.349 71.820 -PNI HMC2 HMC2 H H 0 9.666 3.109 70.545 -PNI HMC3 HMC3 H H 0 10.702 1.998 71.001 -PNI H2D H2D H H 0 6.979 1.383 77.232 -PNI H3D H3D H H 0 5.345 2.724 78.501 -PNI H7D H7D H H 0 3.761 5.407 78.093 -PNI H8D H8D H H 0 3.355 6.500 80.079 -PNI H9D H9D H H 0 1.010 3.506 81.297 -PNI H0D H0D H H 0 1.399 2.369 79.331 -PNI HMD1 HMD1 H H 0 0.953 5.637 82.438 -PNI HMD2 HMD2 H H 0 1.917 6.806 81.974 -PNI HMD3 HMD3 H H 0 2.496 5.583 82.800 +PNI NI NI NI NI 4.00 2.646 0.818 74.753 +PNI NA NA N NRD5 -1 1.322 2.304 74.950 +PNI C1A C1A C CR5 0 1.497 3.439 75.718 +PNI C2A C2A C CR15 0 0.532 4.359 75.355 +PNI C3A C3A C CR15 0 -0.285 3.795 74.471 +PNI C4A C4A C CR5 0 0.160 2.503 74.216 +PNI C5A C5A C C 0 -0.418 1.554 73.303 +PNI C6A C6A C CR6 0 -1.667 1.873 72.518 +PNI C7A C7A C CR16 0 -2.816 2.396 73.124 +PNI C8A C8A C CR16 0 -3.920 2.714 72.375 +PNI NPA NPA N NR6 0 -3.914 2.562 71.026 +PNI C9A C9A C CR16 0 -2.795 2.113 70.403 +PNI C0A C0A C CR16 0 -1.671 1.792 71.121 +PNI CMA CMA C CH3 0 -5.138 2.896 70.230 +PNI NB NB N NRD5 -1 1.271 -0.257 73.770 +PNI C1B C1B C CR5 0 0.092 0.213 73.210 +PNI C2B C2B C CR15 0 -0.560 -0.866 72.622 +PNI C3B C3B C CR15 0 0.199 -1.948 72.758 +PNI C4B C4B C CR5 0 1.318 -1.617 73.509 +PNI C5B C5B C C 0 2.392 -2.518 73.815 +PNI C6B C6B C CR6 0 2.147 -4.008 73.765 +PNI C7B C7B C CR16 0 1.030 -4.590 74.377 +PNI C8B C8B C CR16 0 0.808 -5.941 74.289 +PNI NPB NPB N NR6 0 1.637 -6.738 73.568 +PNI C9B C9B C CR16 0 2.681 -6.190 72.894 +PNI C0B C0B C CR16 0 2.927 -4.843 72.956 +PNI CMB CMB C CH3 0 1.394 -8.214 73.509 +PNI NC NC N NRD5 -1 3.950 -0.690 74.533 +PNI C1C C1C C CR5 0 3.665 -2.020 74.257 +PNI C2C C2C C CR15 0 4.816 -2.761 74.504 +PNI C3C C3C C CR15 0 5.777 -1.931 74.895 +PNI C4C C4C C CR5 0 5.291 -0.637 74.853 +PNI C5C C5C C C 0 6.049 0.489 75.289 +PNI C6C C6C C CR6 0 7.542 0.472 75.065 +PNI C7C C7C C CR16 0 8.091 0.102 73.831 +PNI C8C C8C C CR16 0 9.449 0.100 73.642 +PNI NPC NPC N NR6 0 10.293 0.408 74.662 +PNI C9C C9C C CR16 0 9.794 0.629 75.904 +PNI C0C C0C C CR16 0 8.442 0.627 76.126 +PNI CMC CMC C CH3 0 11.770 0.463 74.429 +PNI ND ND N NRD5 -1 4.037 1.914 75.758 +PNI C1D C1D C CR5 0 5.396 1.641 75.837 +PNI C2D C2D C CR15 0 5.987 2.647 76.581 +PNI C3D C3D C CR15 0 5.057 3.523 76.938 +PNI C4D C4D C CR5 0 3.828 3.092 76.467 +PNI C5D C5D C C 0 2.569 3.770 76.596 +PNI C6D C6D C CR6 0 2.244 4.669 77.766 +PNI C7D C7D C CR16 0 3.057 5.752 78.120 +PNI C8D C8D C CR16 0 2.783 6.505 79.232 +PNI C9D C9D C CR16 0 0.890 5.194 79.691 +PNI C0D C0D C CR16 0 1.154 4.399 78.604 +PNI CMD CMD C CH3 0 1.404 7.086 81.202 +PNI NPD NPD N NR6 0 1.699 6.239 80.003 +PNI H2A H2A H H 0 0.443 5.228 75.710 +PNI H3A H3A H H 0 -1.044 4.204 74.094 +PNI H7A H7A H H 0 -2.839 2.520 74.057 +PNI H8A H8A H H 0 -4.696 3.044 72.808 +PNI H9A H9A H H 0 -2.787 2.017 69.460 +PNI H0A H0A H H 0 -0.895 1.515 70.666 +PNI HMA1 HMA1 H H 0 -4.889 3.120 69.317 +PNI HMA2 HMA2 H H 0 -5.594 3.655 70.631 +PNI HMA3 HMA3 H H 0 -5.735 2.130 70.221 +PNI H2B H2B H H 0 -1.387 -0.837 72.173 +PNI H3B H3B H H 0 -0.012 -2.806 72.433 +PNI H7B H7B H H 0 0.424 -4.051 74.855 +PNI H8B H8B H H 0 0.064 -6.320 74.738 +PNI H9B H9B H H 0 3.249 -6.743 72.374 +PNI H0B H0B H H 0 3.629 -4.477 72.446 +PNI HMB1 HMB1 H H 0 1.769 -8.579 72.689 +PNI HMB2 HMB2 H H 0 0.438 -8.391 73.528 +PNI HMB3 HMB3 H H 0 1.815 -8.641 74.272 +PNI H2C H2C H H 0 4.908 -3.693 74.414 +PNI H3C H3C H H 0 6.659 -2.177 75.118 +PNI H7C H7C H H 0 7.525 -0.143 73.119 +PNI H8C H8C H H 0 9.801 -0.121 72.790 +PNI H9C H9C H H 0 10.385 0.786 76.628 +PNI H0C H0C H H 0 8.118 0.712 77.006 +PNI HMC1 HMC1 H H 0 12.161 1.173 74.967 +PNI HMC2 HMC2 H H 0 11.952 0.639 73.490 +PNI HMC3 HMC3 H H 0 12.168 -0.386 74.680 +PNI H2D H2D H H 0 6.899 2.712 76.795 +PNI H3D H3D H H 0 5.215 4.298 77.442 +PNI H7D H7D H H 0 3.771 6.004 77.563 +PNI H8D H8D H H 0 3.363 7.218 79.465 +PNI H9D H9D H H 0 0.131 5.011 80.228 +PNI H0D H0D H H 0 0.597 3.661 78.427 +PNI HMD1 HMD1 H H 0 0.442 7.165 81.319 +PNI HMD2 HMD2 H H 0 1.784 7.974 81.083 +PNI HMD3 HMD3 H H 0 1.791 6.674 81.991 loop_ _chem_comp_tree.comp_id @@ -322,10 +321,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PNI NI NA SING n 1.91 0.05 1.91 0.05 -PNI NI NB SING n 1.91 0.05 1.91 0.05 -PNI NI NC SING n 1.91 0.05 1.91 0.05 -PNI NI ND SING n 1.91 0.05 1.91 0.05 +PNI NI NA SINGLE n 1.91 0.05 1.91 0.05 +PNI NI NB SINGLE n 1.91 0.05 1.91 0.05 +PNI NI NC SINGLE n 1.91 0.05 1.91 0.05 +PNI NI ND SINGLE n 1.91 0.05 1.91 0.05 PNI NA C1A SINGLE y 1.359 0.0200 1.359 0.0200 PNI NA C4A SINGLE y 1.359 0.0200 1.359 0.0200 PNI C1A C2A DOUBLE y 1.383 0.0200 1.383 0.0200 @@ -430,172 +429,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PNI C1A NA C4A 106.256 1.50 -PNI NA C1A C2A 108.433 1.50 -PNI NA C1A C5D 122.598 3.00 -PNI C2A C1A C5D 128.970 3.00 -PNI C1A C2A C3A 108.440 3.00 -PNI C1A C2A H2A 125.316 3.00 -PNI C3A C2A H2A 126.244 1.50 -PNI C2A C3A C4A 108.440 3.00 -PNI C2A C3A H3A 126.244 1.50 -PNI C4A C3A H3A 125.316 3.00 -PNI NA C4A C3A 108.433 1.50 -PNI NA C4A C5A 122.598 3.00 -PNI C3A C4A C5A 128.970 3.00 -PNI C4A C5A C6A 119.204 3.00 -PNI C4A C5A C1B 121.591 3.00 -PNI C6A C5A C1B 119.204 3.00 -PNI C5A C6A C7A 121.225 1.50 -PNI C5A C6A C0A 121.225 1.50 -PNI C7A C6A C0A 117.550 1.50 -PNI C6A C7A C8A 120.298 1.50 -PNI C6A C7A H7A 120.019 1.50 -PNI C8A C7A H7A 119.682 1.50 -PNI C7A C8A NPA 120.828 1.50 -PNI C7A C8A H8A 119.789 1.50 -PNI NPA C8A H8A 119.383 1.50 -PNI C8A NPA C9A 120.198 1.50 -PNI C8A NPA CMA 119.901 1.50 -PNI C9A NPA CMA 119.901 1.50 -PNI NPA C9A C0A 120.828 1.50 -PNI NPA C9A H9A 119.383 1.50 -PNI C0A C9A H9A 119.789 1.50 -PNI C6A C0A C9A 120.298 1.50 -PNI C6A C0A H0A 120.019 1.50 -PNI C9A C0A H0A 119.682 1.50 -PNI NPA CMA HMA1 109.504 1.50 -PNI NPA CMA HMA2 109.504 1.50 -PNI NPA CMA HMA3 109.504 1.50 -PNI HMA1 CMA HMA2 109.444 1.72 -PNI HMA1 CMA HMA3 109.444 1.72 -PNI HMA2 CMA HMA3 109.444 1.72 -PNI C1B NB C4B 106.256 1.50 -PNI C5A C1B NB 122.598 3.00 -PNI C5A C1B C2B 128.970 3.00 -PNI NB C1B C2B 108.433 1.50 -PNI C1B C2B C3B 108.440 3.00 -PNI C1B C2B H2B 125.316 3.00 -PNI C3B C2B H2B 126.244 1.50 -PNI C2B C3B C4B 108.440 3.00 -PNI C2B C3B H3B 126.244 1.50 -PNI C4B C3B H3B 125.316 3.00 -PNI NB C4B C3B 108.433 1.50 -PNI NB C4B C5B 122.598 3.00 -PNI C3B C4B C5B 128.970 3.00 -PNI C4B C5B C6B 119.204 3.00 -PNI C4B C5B C1C 121.591 3.00 -PNI C6B C5B C1C 119.204 3.00 -PNI C5B C6B C7B 121.225 1.50 -PNI C5B C6B C0B 121.225 1.50 -PNI C7B C6B C0B 117.550 1.50 -PNI C6B C7B C8B 120.298 1.50 -PNI C6B C7B H7B 120.019 1.50 -PNI C8B C7B H7B 119.682 1.50 -PNI C7B C8B NPB 120.828 1.50 -PNI C7B C8B H8B 119.789 1.50 -PNI NPB C8B H8B 119.383 1.50 -PNI C8B NPB C9B 120.198 1.50 -PNI C8B NPB CMB 119.901 1.50 -PNI C9B NPB CMB 119.901 1.50 -PNI NPB C9B C0B 120.828 1.50 -PNI NPB C9B H9B 119.383 1.50 -PNI C0B C9B H9B 119.789 1.50 -PNI C6B C0B C9B 120.298 1.50 -PNI C6B C0B H0B 120.019 1.50 -PNI C9B C0B H0B 119.682 1.50 -PNI NPB CMB HMB1 109.504 1.50 -PNI NPB CMB HMB2 109.504 1.50 -PNI NPB CMB HMB3 109.504 1.50 -PNI HMB1 CMB HMB2 109.444 1.72 -PNI HMB1 CMB HMB3 109.444 1.72 -PNI HMB2 CMB HMB3 109.444 1.72 -PNI C1C NC C4C 106.256 1.50 -PNI C5B C1C NC 122.598 3.00 -PNI C5B C1C C2C 128.970 3.00 -PNI NC C1C C2C 108.433 1.50 -PNI C1C C2C C3C 108.440 3.00 -PNI C1C C2C H2C 125.316 3.00 -PNI C3C C2C H2C 126.244 1.50 -PNI C2C C3C C4C 108.440 3.00 -PNI C2C C3C H3C 126.244 1.50 -PNI C4C C3C H3C 125.316 3.00 -PNI NC C4C C3C 108.433 1.50 -PNI NC C4C C5C 122.598 3.00 -PNI C3C C4C C5C 128.970 3.00 -PNI C4C C5C C6C 119.204 3.00 -PNI C4C C5C C1D 121.591 3.00 -PNI C6C C5C C1D 119.204 3.00 -PNI C5C C6C C7C 121.225 1.50 -PNI C5C C6C C0C 121.225 1.50 -PNI C7C C6C C0C 117.550 1.50 -PNI C6C C7C C8C 120.298 1.50 -PNI C6C C7C H7C 120.019 1.50 -PNI C8C C7C H7C 119.682 1.50 -PNI C7C C8C NPC 120.828 1.50 -PNI C7C C8C H8C 119.789 1.50 -PNI NPC C8C H8C 119.383 1.50 -PNI C8C NPC C9C 120.198 1.50 -PNI C8C NPC CMC 119.901 1.50 -PNI C9C NPC CMC 119.901 1.50 -PNI NPC C9C C0C 120.828 1.50 -PNI NPC C9C H9C 119.383 1.50 -PNI C0C C9C H9C 119.789 1.50 -PNI C6C C0C C9C 120.298 1.50 -PNI C6C C0C H0C 120.019 1.50 -PNI C9C C0C H0C 119.682 1.50 -PNI NPC CMC HMC1 109.504 1.50 -PNI NPC CMC HMC2 109.504 1.50 -PNI NPC CMC HMC3 109.504 1.50 -PNI HMC1 CMC HMC2 109.444 1.72 -PNI HMC1 CMC HMC3 109.444 1.72 -PNI HMC2 CMC HMC3 109.444 1.72 -PNI C1D ND C4D 106.256 1.50 -PNI C5C C1D ND 122.598 3.00 -PNI C5C C1D C2D 128.970 3.00 -PNI ND C1D C2D 108.433 1.50 -PNI C1D C2D C3D 108.440 3.00 -PNI C1D C2D H2D 125.316 3.00 -PNI C3D C2D H2D 126.244 1.50 -PNI C2D C3D C4D 108.440 3.00 -PNI C2D C3D H3D 126.244 1.50 -PNI C4D C3D H3D 125.316 3.00 -PNI ND C4D C3D 108.433 1.50 -PNI ND C4D C5D 122.598 3.00 -PNI C3D C4D C5D 128.970 3.00 -PNI C1A C5D C4D 121.591 3.00 -PNI C1A C5D C6D 119.204 3.00 -PNI C4D C5D C6D 119.204 3.00 -PNI C5D C6D C7D 121.225 1.50 -PNI C5D C6D C0D 121.225 1.50 -PNI C7D C6D C0D 117.550 1.50 -PNI C6D C7D C8D 120.298 1.50 -PNI C6D C7D H7D 120.019 1.50 -PNI C8D C7D H7D 119.682 1.50 -PNI C7D C8D NPD 120.828 1.50 -PNI C7D C8D H8D 119.789 1.50 -PNI NPD C8D H8D 119.383 1.50 -PNI C0D C9D NPD 120.828 1.50 -PNI C0D C9D H9D 119.789 1.50 -PNI NPD C9D H9D 119.383 1.50 -PNI C6D C0D C9D 120.298 1.50 -PNI C6D C0D H0D 120.019 1.50 -PNI C9D C0D H0D 119.682 1.50 -PNI NPD CMD HMD1 109.504 1.50 -PNI NPD CMD HMD2 109.504 1.50 -PNI NPD CMD HMD3 109.504 1.50 -PNI HMD1 CMD HMD2 109.444 1.72 -PNI HMD1 CMD HMD3 109.444 1.72 -PNI HMD2 CMD HMD3 109.444 1.72 -PNI C8D NPD C9D 120.198 1.50 -PNI C8D NPD CMD 119.901 1.50 -PNI C9D NPD CMD 119.901 1.50 -PNI NB NI NC 90.0 5.0 -PNI NB NI NA 90.0 5.0 -PNI NB NI ND 180.0 5.0 -PNI NC NI NA 180.0 5.0 -PNI NC NI ND 90.0 5.0 -PNI NA NI ND 90.0 5.0 +PNI NI NA C1A 126.8720 5.0 +PNI NI NA C4A 126.8720 5.0 +PNI NI NB C1B 126.8720 5.0 +PNI NI NB C4B 126.8720 5.0 +PNI NI NC C1C 126.8720 5.0 +PNI NI NC C4C 126.8720 5.0 +PNI NI ND C1D 126.8720 5.0 +PNI NI ND C4D 126.8720 5.0 +PNI C1A NA C4A 106.256 1.50 +PNI NA C1A C2A 108.433 1.50 +PNI NA C1A C5D 122.598 3.00 +PNI C2A C1A C5D 128.970 3.00 +PNI C1A C2A C3A 108.440 3.00 +PNI C1A C2A H2A 125.316 3.00 +PNI C3A C2A H2A 126.244 1.50 +PNI C2A C3A C4A 108.440 3.00 +PNI C2A C3A H3A 126.244 1.50 +PNI C4A C3A H3A 125.316 3.00 +PNI NA C4A C3A 108.433 1.50 +PNI NA C4A C5A 122.598 3.00 +PNI C3A C4A C5A 128.970 3.00 +PNI C4A C5A C6A 119.204 3.00 +PNI C4A C5A C1B 121.591 3.00 +PNI C6A C5A C1B 119.204 3.00 +PNI C5A C6A C7A 121.225 1.50 +PNI C5A C6A C0A 121.225 1.50 +PNI C7A C6A C0A 117.550 1.50 +PNI C6A C7A C8A 120.298 1.50 +PNI C6A C7A H7A 120.019 1.50 +PNI C8A C7A H7A 119.682 1.50 +PNI C7A C8A NPA 120.828 1.50 +PNI C7A C8A H8A 119.789 1.50 +PNI NPA C8A H8A 119.383 1.50 +PNI C8A NPA C9A 120.198 1.50 +PNI C8A NPA CMA 119.901 1.50 +PNI C9A NPA CMA 119.901 1.50 +PNI NPA C9A C0A 120.828 1.50 +PNI NPA C9A H9A 119.383 1.50 +PNI C0A C9A H9A 119.789 1.50 +PNI C6A C0A C9A 120.298 1.50 +PNI C6A C0A H0A 120.019 1.50 +PNI C9A C0A H0A 119.682 1.50 +PNI NPA CMA HMA1 109.504 1.50 +PNI NPA CMA HMA2 109.504 1.50 +PNI NPA CMA HMA3 109.504 1.50 +PNI HMA1 CMA HMA2 109.444 1.72 +PNI HMA1 CMA HMA3 109.444 1.72 +PNI HMA2 CMA HMA3 109.444 1.72 +PNI C1B NB C4B 106.256 1.50 +PNI C5A C1B NB 122.598 3.00 +PNI C5A C1B C2B 128.970 3.00 +PNI NB C1B C2B 108.433 1.50 +PNI C1B C2B C3B 108.440 3.00 +PNI C1B C2B H2B 125.316 3.00 +PNI C3B C2B H2B 126.244 1.50 +PNI C2B C3B C4B 108.440 3.00 +PNI C2B C3B H3B 126.244 1.50 +PNI C4B C3B H3B 125.316 3.00 +PNI NB C4B C3B 108.433 1.50 +PNI NB C4B C5B 122.598 3.00 +PNI C3B C4B C5B 128.970 3.00 +PNI C4B C5B C6B 119.204 3.00 +PNI C4B C5B C1C 121.591 3.00 +PNI C6B C5B C1C 119.204 3.00 +PNI C5B C6B C7B 121.225 1.50 +PNI C5B C6B C0B 121.225 1.50 +PNI C7B C6B C0B 117.550 1.50 +PNI C6B C7B C8B 120.298 1.50 +PNI C6B C7B H7B 120.019 1.50 +PNI C8B C7B H7B 119.682 1.50 +PNI C7B C8B NPB 120.828 1.50 +PNI C7B C8B H8B 119.789 1.50 +PNI NPB C8B H8B 119.383 1.50 +PNI C8B NPB C9B 120.198 1.50 +PNI C8B NPB CMB 119.901 1.50 +PNI C9B NPB CMB 119.901 1.50 +PNI NPB C9B C0B 120.828 1.50 +PNI NPB C9B H9B 119.383 1.50 +PNI C0B C9B H9B 119.789 1.50 +PNI C6B C0B C9B 120.298 1.50 +PNI C6B C0B H0B 120.019 1.50 +PNI C9B C0B H0B 119.682 1.50 +PNI NPB CMB HMB1 109.504 1.50 +PNI NPB CMB HMB2 109.504 1.50 +PNI NPB CMB HMB3 109.504 1.50 +PNI HMB1 CMB HMB2 109.444 1.72 +PNI HMB1 CMB HMB3 109.444 1.72 +PNI HMB2 CMB HMB3 109.444 1.72 +PNI C1C NC C4C 106.256 1.50 +PNI C5B C1C NC 122.598 3.00 +PNI C5B C1C C2C 128.970 3.00 +PNI NC C1C C2C 108.433 1.50 +PNI C1C C2C C3C 108.440 3.00 +PNI C1C C2C H2C 125.316 3.00 +PNI C3C C2C H2C 126.244 1.50 +PNI C2C C3C C4C 108.440 3.00 +PNI C2C C3C H3C 126.244 1.50 +PNI C4C C3C H3C 125.316 3.00 +PNI NC C4C C3C 108.433 1.50 +PNI NC C4C C5C 122.598 3.00 +PNI C3C C4C C5C 128.970 3.00 +PNI C4C C5C C6C 119.204 3.00 +PNI C4C C5C C1D 121.591 3.00 +PNI C6C C5C C1D 119.204 3.00 +PNI C5C C6C C7C 121.225 1.50 +PNI C5C C6C C0C 121.225 1.50 +PNI C7C C6C C0C 117.550 1.50 +PNI C6C C7C C8C 120.298 1.50 +PNI C6C C7C H7C 120.019 1.50 +PNI C8C C7C H7C 119.682 1.50 +PNI C7C C8C NPC 120.828 1.50 +PNI C7C C8C H8C 119.789 1.50 +PNI NPC C8C H8C 119.383 1.50 +PNI C8C NPC C9C 120.198 1.50 +PNI C8C NPC CMC 119.901 1.50 +PNI C9C NPC CMC 119.901 1.50 +PNI NPC C9C C0C 120.828 1.50 +PNI NPC C9C H9C 119.383 1.50 +PNI C0C C9C H9C 119.789 1.50 +PNI C6C C0C C9C 120.298 1.50 +PNI C6C C0C H0C 120.019 1.50 +PNI C9C C0C H0C 119.682 1.50 +PNI NPC CMC HMC1 109.504 1.50 +PNI NPC CMC HMC2 109.504 1.50 +PNI NPC CMC HMC3 109.504 1.50 +PNI HMC1 CMC HMC2 109.444 1.72 +PNI HMC1 CMC HMC3 109.444 1.72 +PNI HMC2 CMC HMC3 109.444 1.72 +PNI C1D ND C4D 106.256 1.50 +PNI C5C C1D ND 122.598 3.00 +PNI C5C C1D C2D 128.970 3.00 +PNI ND C1D C2D 108.433 1.50 +PNI C1D C2D C3D 108.440 3.00 +PNI C1D C2D H2D 125.316 3.00 +PNI C3D C2D H2D 126.244 1.50 +PNI C2D C3D C4D 108.440 3.00 +PNI C2D C3D H3D 126.244 1.50 +PNI C4D C3D H3D 125.316 3.00 +PNI ND C4D C3D 108.433 1.50 +PNI ND C4D C5D 122.598 3.00 +PNI C3D C4D C5D 128.970 3.00 +PNI C1A C5D C4D 121.591 3.00 +PNI C1A C5D C6D 119.204 3.00 +PNI C4D C5D C6D 119.204 3.00 +PNI C5D C6D C7D 121.225 1.50 +PNI C5D C6D C0D 121.225 1.50 +PNI C7D C6D C0D 117.550 1.50 +PNI C6D C7D C8D 120.298 1.50 +PNI C6D C7D H7D 120.019 1.50 +PNI C8D C7D H7D 119.682 1.50 +PNI C7D C8D NPD 120.828 1.50 +PNI C7D C8D H8D 119.789 1.50 +PNI NPD C8D H8D 119.383 1.50 +PNI C0D C9D NPD 120.828 1.50 +PNI C0D C9D H9D 119.789 1.50 +PNI NPD C9D H9D 119.383 1.50 +PNI C6D C0D C9D 120.298 1.50 +PNI C6D C0D H0D 120.019 1.50 +PNI C9D C0D H0D 119.682 1.50 +PNI NPD CMD HMD1 109.504 1.50 +PNI NPD CMD HMD2 109.504 1.50 +PNI NPD CMD HMD3 109.504 1.50 +PNI HMD1 CMD HMD2 109.444 1.72 +PNI HMD1 CMD HMD3 109.444 1.72 +PNI HMD2 CMD HMD3 109.444 1.72 +PNI C8D NPD C9D 120.198 1.50 +PNI C8D NPD CMD 119.901 1.50 +PNI C9D NPD CMD 119.901 1.50 +PNI NB NI NC 90.05 4.11 +PNI NB NI NA 90.05 4.11 +PNI NB NI ND 180.0 5.54 +PNI NC NI NA 180.0 5.54 +PNI NC NI ND 90.05 4.11 +PNI NA NI ND 90.05 4.11 loop_ _chem_comp_tor.comp_id @@ -607,120 +614,88 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PNI const_81 C2A C1A NA C4A 0.000 0.0 1 -PNI const_137 C3A C4A NA C1A 0.000 0.0 1 -PNI sp2_sp2_17 C6A C0A C9A NPA 0.000 5.0 1 -PNI sp2_sp2_20 H0A C0A C9A H9A 0.000 5.0 1 -PNI const_95 C2B C1B NB C4B 0.000 0.0 1 -PNI const_159 C3B C4B NB C1B 0.000 0.0 1 -PNI const_97 NB C1B C2B C3B 0.000 0.0 1 -PNI const_100 C5A C1B C2B H2B 0.000 0.0 1 -PNI const_101 C1B C2B C3B C4B 0.000 0.0 1 -PNI const_104 H2B C2B C3B H3B 0.000 0.0 1 -PNI const_105 C2B C3B C4B NB 0.000 0.0 1 -PNI const_108 H3B C3B C4B C5B 0.000 0.0 1 -PNI sp2_sp2_161 C3B C4B C5B C6B 180.000 5.0 2 -PNI sp2_sp2_164 NB C4B C5B C1C 180.000 5.0 2 -PNI sp2_sp2_165 C4B C5B C6B C7B 180.000 5.0 2 -PNI sp2_sp2_168 C1C C5B C6B C0B 180.000 5.0 2 -PNI sp2_sp2_169 C2C C1C C5B C4B 180.000 5.0 2 -PNI sp2_sp2_172 NC C1C C5B C6B 180.000 5.0 2 -PNI sp2_sp2_21 C0B C6B C7B C8B 0.000 5.0 1 -PNI sp2_sp2_24 C5B C6B C7B H7B 0.000 5.0 1 -PNI sp2_sp2_173 C9B C0B C6B C7B 0.000 5.0 1 -PNI sp2_sp2_176 H0B C0B C6B C5B 0.000 5.0 1 -PNI const_83 NA C1A C2A C3A 0.000 0.0 1 -PNI const_86 C5D C1A C2A H2A 0.000 0.0 1 -PNI sp2_sp2_139 C2A C1A C5D C4D 180.000 5.0 2 -PNI sp2_sp2_142 NA C1A C5D C6D 180.000 5.0 2 -PNI sp2_sp2_25 C6B C7B C8B NPB 0.000 5.0 1 -PNI sp2_sp2_28 H7B C7B C8B H8B 0.000 5.0 1 -PNI sp2_sp2_29 C7B C8B NPB C9B 0.000 5.0 1 -PNI sp2_sp2_32 H8B C8B NPB CMB 0.000 5.0 1 -PNI sp2_sp2_33 C0B C9B NPB C8B 0.000 5.0 1 -PNI sp2_sp2_36 H9B C9B NPB CMB 0.000 5.0 1 -PNI sp2_sp3_7 C8B NPB CMB HMB1 150.000 20.0 6 -PNI sp2_sp2_37 C6B C0B C9B NPB 0.000 5.0 1 -PNI sp2_sp2_40 H0B C0B C9B H9B 0.000 5.0 1 -PNI const_109 C2C C1C NC C4C 0.000 0.0 1 -PNI const_177 C3C C4C NC C1C 0.000 0.0 1 -PNI const_111 NC C1C C2C C3C 0.000 0.0 1 -PNI const_114 C5B C1C C2C H2C 0.000 0.0 1 -PNI const_115 C1C C2C C3C C4C 0.000 0.0 1 -PNI const_118 H2C C2C C3C H3C 0.000 0.0 1 -PNI const_119 C2C C3C C4C NC 0.000 0.0 1 -PNI const_122 H3C C3C C4C C5C 0.000 0.0 1 -PNI const_87 C1A C2A C3A C4A 0.000 0.0 1 -PNI const_90 H2A C2A C3A H3A 0.000 0.0 1 -PNI sp2_sp2_179 C3C C4C C5C C6C 180.000 5.0 2 -PNI sp2_sp2_182 NC C4C C5C C1D 180.000 5.0 2 -PNI sp2_sp2_183 C4C C5C C6C C7C 180.000 5.0 2 -PNI sp2_sp2_186 C1D C5C C6C C0C 180.000 5.0 2 -PNI sp2_sp2_187 C2D C1D C5C C4C 180.000 5.0 2 -PNI sp2_sp2_190 ND C1D C5C C6C 180.000 5.0 2 -PNI sp2_sp2_41 C0C C6C C7C C8C 0.000 5.0 1 -PNI sp2_sp2_44 C5C C6C C7C H7C 0.000 5.0 1 -PNI sp2_sp2_191 C9C C0C C6C C7C 0.000 5.0 1 -PNI sp2_sp2_194 H0C C0C C6C C5C 0.000 5.0 1 -PNI sp2_sp2_45 C6C C7C C8C NPC 0.000 5.0 1 -PNI sp2_sp2_48 H7C C7C C8C H8C 0.000 5.0 1 -PNI sp2_sp2_49 C7C C8C NPC C9C 0.000 5.0 1 -PNI sp2_sp2_52 H8C C8C NPC CMC 0.000 5.0 1 -PNI sp2_sp2_53 C0C C9C NPC C8C 0.000 5.0 1 -PNI sp2_sp2_56 H9C C9C NPC CMC 0.000 5.0 1 -PNI sp2_sp3_13 C8C NPC CMC HMC1 150.000 20.0 6 -PNI sp2_sp2_57 C6C C0C C9C NPC 0.000 5.0 1 -PNI sp2_sp2_60 H0C C0C C9C H9C 0.000 5.0 1 -PNI const_123 C2D C1D ND C4D 0.000 0.0 1 -PNI const_195 C3D C4D ND C1D 0.000 0.0 1 -PNI const_91 C2A C3A C4A NA 0.000 0.0 1 -PNI const_94 H3A C3A C4A C5A 0.000 0.0 1 -PNI const_125 ND C1D C2D C3D 0.000 0.0 1 -PNI const_128 C5C C1D C2D H2D 0.000 0.0 1 -PNI const_129 C1D C2D C3D C4D 0.000 0.0 1 -PNI const_132 H2D C2D C3D H3D 0.000 0.0 1 -PNI const_133 C2D C3D C4D ND 0.000 0.0 1 -PNI const_136 H3D C3D C4D C5D 0.000 0.0 1 -PNI sp2_sp2_197 C3D C4D C5D C1A 180.000 5.0 2 -PNI sp2_sp2_200 ND C4D C5D C6D 180.000 5.0 2 -PNI sp2_sp2_201 C1A C5D C6D C7D 180.000 5.0 2 -PNI sp2_sp2_204 C4D C5D C6D C0D 180.000 5.0 2 -PNI sp2_sp2_61 C0D C6D C7D C8D 0.000 5.0 1 -PNI sp2_sp2_64 C5D C6D C7D H7D 0.000 5.0 1 -PNI sp2_sp2_205 C9D C0D C6D C7D 0.000 5.0 1 -PNI sp2_sp2_208 H0D C0D C6D C5D 0.000 5.0 1 -PNI sp2_sp2_65 C6D C7D C8D NPD 0.000 5.0 1 -PNI sp2_sp2_68 H7D C7D C8D H8D 0.000 5.0 1 -PNI sp2_sp2_69 C7D C8D NPD C9D 0.000 5.0 1 -PNI sp2_sp2_72 H8D C8D NPD CMD 0.000 5.0 1 -PNI sp2_sp2_77 C6D C0D C9D NPD 0.000 5.0 1 -PNI sp2_sp2_80 H0D C0D C9D H9D 0.000 5.0 1 -PNI sp2_sp2_73 C0D C9D NPD C8D 0.000 5.0 1 -PNI sp2_sp2_76 H9D C9D NPD CMD 0.000 5.0 1 -PNI sp2_sp2_143 C3A C4A C5A C6A 180.000 5.0 2 -PNI sp2_sp2_146 NA C4A C5A C1B 180.000 5.0 2 -PNI sp2_sp3_19 C8D NPD CMD HMD1 150.000 20.0 6 -PNI sp2_sp2_151 C2B C1B C5A C4A 180.000 5.0 2 -PNI sp2_sp2_154 NB C1B C5A C6A 180.000 5.0 2 -PNI sp2_sp2_147 C4A C5A C6A C7A 180.000 5.0 2 -PNI sp2_sp2_150 C1B C5A C6A C0A 180.000 5.0 2 -PNI sp2_sp2_155 C9A C0A C6A C7A 0.000 5.0 1 -PNI sp2_sp2_158 H0A C0A C6A C5A 0.000 5.0 1 -PNI sp2_sp2_1 C0A C6A C7A C8A 0.000 5.0 1 -PNI sp2_sp2_4 C5A C6A C7A H7A 0.000 5.0 1 -PNI sp2_sp2_5 C6A C7A C8A NPA 0.000 5.0 1 -PNI sp2_sp2_8 H7A C7A C8A H8A 0.000 5.0 1 -PNI sp2_sp2_9 C7A C8A NPA C9A 0.000 5.0 1 -PNI sp2_sp2_12 H8A C8A NPA CMA 0.000 5.0 1 -PNI sp2_sp2_13 C0A C9A NPA C8A 0.000 5.0 1 -PNI sp2_sp2_16 H9A C9A NPA CMA 0.000 5.0 1 -PNI sp2_sp3_1 C8A NPA CMA HMA1 150.000 20.0 6 +PNI const_0 C5D C1A NA C4A 180.000 0.0 1 +PNI const_1 C5A C4A NA C1A 180.000 0.0 1 +PNI sp2_sp2_1 C6A C0A C9A NPA 0.000 5.0 1 +PNI const_2 C5A C1B NB C4B 180.000 0.0 1 +PNI const_3 C5B C4B NB C1B 180.000 0.0 1 +PNI const_4 C5A C1B C2B C3B 180.000 0.0 1 +PNI const_5 C1B C2B C3B C4B 0.000 0.0 1 +PNI const_6 C2B C3B C4B C5B 180.000 0.0 1 +PNI sp2_sp2_2 NB C4B C5B C6B 0.000 5.0 2 +PNI sp2_sp2_3 C4B C5B C6B C7B 180.000 5.0 2 +PNI sp2_sp2_4 NC C1C C5B C4B 0.000 5.0 2 +PNI sp2_sp2_5 C5B C6B C7B C8B 180.000 5.0 1 +PNI sp2_sp2_6 C9B C0B C6B C5B 180.000 5.0 1 +PNI const_7 C5D C1A C2A C3A 180.000 0.0 1 +PNI sp2_sp2_7 NA C1A C5D C4D 0.000 5.0 2 +PNI sp2_sp2_8 C6B C7B C8B NPB 0.000 5.0 1 +PNI sp2_sp2_9 C7B C8B NPB CMB 180.000 5.0 1 +PNI sp2_sp2_10 C0B C9B NPB CMB 180.000 5.0 1 +PNI sp2_sp3_1 C8B NPB CMB HMB1 150.000 20.0 6 +PNI sp2_sp2_11 C6B C0B C9B NPB 0.000 5.0 1 +PNI const_8 C5B C1C NC C4C 180.000 0.0 1 +PNI const_9 C5C C4C NC C1C 180.000 0.0 1 +PNI const_10 C5B C1C C2C C3C 180.000 0.0 1 +PNI const_11 C1C C2C C3C C4C 0.000 0.0 1 +PNI const_12 C2C C3C C4C C5C 180.000 0.0 1 +PNI const_13 C1A C2A C3A C4A 0.000 0.0 1 +PNI sp2_sp2_12 NC C4C C5C C6C 0.000 5.0 2 +PNI sp2_sp2_13 C4C C5C C6C C7C 180.000 5.0 2 +PNI sp2_sp2_14 ND C1D C5C C4C 0.000 5.0 2 +PNI sp2_sp2_15 C5C C6C C7C C8C 180.000 5.0 1 +PNI sp2_sp2_16 C9C C0C C6C C5C 180.000 5.0 1 +PNI sp2_sp2_17 C6C C7C C8C NPC 0.000 5.0 1 +PNI sp2_sp2_18 C7C C8C NPC CMC 180.000 5.0 1 +PNI sp2_sp2_19 C0C C9C NPC CMC 180.000 5.0 1 +PNI sp2_sp3_2 C8C NPC CMC HMC1 150.000 20.0 6 +PNI sp2_sp2_20 C6C C0C C9C NPC 0.000 5.0 1 +PNI const_14 C5C C1D ND C4D 180.000 0.0 1 +PNI const_15 C5D C4D ND C1D 180.000 0.0 1 +PNI const_16 C2A C3A C4A C5A 180.000 0.0 1 +PNI const_17 C5C C1D C2D C3D 180.000 0.0 1 +PNI const_18 C1D C2D C3D C4D 0.000 0.0 1 +PNI const_19 C2D C3D C4D C5D 180.000 0.0 1 +PNI sp2_sp2_21 ND C4D C5D C1A 0.000 5.0 2 +PNI sp2_sp2_22 C1A C5D C6D C7D 180.000 5.0 2 +PNI sp2_sp2_23 C5D C6D C7D C8D 180.000 5.0 1 +PNI sp2_sp2_24 C9D C0D C6D C5D 180.000 5.0 1 +PNI sp2_sp2_25 C6D C7D C8D NPD 0.000 5.0 1 +PNI sp2_sp2_26 C7D C8D NPD CMD 180.000 5.0 1 +PNI sp2_sp2_27 C6D C0D C9D NPD 0.000 5.0 1 +PNI sp2_sp2_28 C0D C9D NPD CMD 180.000 5.0 1 +PNI sp2_sp2_29 NA C4A C5A C6A 0.000 5.0 2 +PNI sp2_sp3_3 C8D NPD CMD HMD1 150.000 20.0 6 +PNI sp2_sp2_30 NB C1B C5A C4A 0.000 5.0 2 +PNI sp2_sp2_31 C4A C5A C6A C7A 180.000 5.0 2 +PNI sp2_sp2_32 C9A C0A C6A C5A 180.000 5.0 1 +PNI sp2_sp2_33 C5A C6A C7A C8A 180.000 5.0 1 +PNI sp2_sp2_34 C6A C7A C8A NPA 0.000 5.0 1 +PNI sp2_sp2_35 C7A C8A NPA CMA 180.000 5.0 1 +PNI sp2_sp2_36 C0A C9A NPA CMA 180.000 5.0 1 +PNI sp2_sp3_4 C8A NPA CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PNI plan-33 NI 0.060 +PNI plan-33 NA 0.060 +PNI plan-33 C1A 0.060 +PNI plan-33 C4A 0.060 +PNI plan-34 NI 0.060 +PNI plan-34 NB 0.060 +PNI plan-34 C1B 0.060 +PNI plan-34 C4B 0.060 +PNI plan-35 NI 0.060 +PNI plan-35 NC 0.060 +PNI plan-35 C1C 0.060 +PNI plan-35 C4C 0.060 +PNI plan-36 NI 0.060 +PNI plan-36 ND 0.060 +PNI plan-36 C1D 0.060 +PNI plan-36 C4D 0.060 PNI plan-1 C1A 0.020 PNI plan-1 C2A 0.020 PNI plan-1 C3A 0.020 @@ -925,14 +900,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PNI acedrg 290 "dictionary generator" -PNI acedrg_database 12 "data source" -PNI rdkit 2019.09.1 "Chemoinformatics tool" -PNI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PNI servalcat 0.4.62 'optimization tool' +PNI acedrg 311 'dictionary generator' +PNI 'acedrg_database' 12 'data source' +PNI rdkit 2019.09.1 'Chemoinformatics tool' +PNI servalcat 0.4.93 'optimization tool' +PNI metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PNQ.cif b/p/PNQ.cif index 67033f8770..5f11aef4c7 100644 --- a/p/PNQ.cif +++ b/p/PNQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PNQ PNQ "P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE" NON-POLYMER 33 24 . data_comp_PNQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PNQ BE BE BE BE 4.00 33.108 57.924 22.402 -PNQ F1 F1 F F -1 31.702 57.986 23.050 -PNQ F2 F2 F F -1 34.168 58.009 23.529 -PNQ F3 F3 F F -1 33.260 59.142 21.451 -PNQ PB PB P P 0 34.149 56.493 20.408 -PNQ OB1 OB1 O O 0 34.324 55.107 19.819 -PNQ OB2 OB2 O OP -1 33.689 57.502 19.373 -PNQ OB3 OB3 O OP -1 33.257 56.485 21.637 -PNQ OA3 OA3 O O2 0 35.624 56.942 20.913 -PNQ PA PA P P 0 36.462 58.309 20.934 -PNQ OA1 OA1 O OP -1 36.124 59.125 19.740 -PNQ OA2 OA2 O O 0 36.325 58.951 22.267 -PNQ OE2 OE2 O O2 0 37.955 57.780 20.731 -PNQ NA3 NA3 N NH1 0 40.870 56.334 20.804 -PNQ CA2 CA2 C CH2 0 40.085 57.187 21.692 -PNQ CA1 CA1 C CH2 0 38.597 56.919 21.675 -PNQ C1 C1 C CR6 0 42.251 56.228 20.788 -PNQ C6 C6 C CR16 0 43.073 56.374 21.908 -PNQ C5 C5 C CR16 0 44.440 56.228 21.805 -PNQ C4 C4 C CR6 0 44.988 55.908 20.584 -PNQ C3 C3 C CR16 0 44.207 55.734 19.465 -PNQ C2 C2 C CR16 0 42.841 55.873 19.575 -PNQ N4 N4 N NH0 0 46.443 55.752 20.473 -PNQ O4A O4A O O 0 46.913 54.627 20.561 -PNQ O4B O4B O O 0 47.120 56.754 20.299 -PNQ HNA1 HNA1 H H 0 40.444 55.940 20.141 -PNQ HA21 HA21 H H 0 40.237 58.126 21.443 -PNQ HA22 HA22 H H 0 40.403 57.072 22.616 -PNQ HA11 HA11 H H 0 38.432 55.981 21.428 -PNQ HA12 HA12 H H 0 38.226 57.075 22.573 -PNQ H6 H6 H H 0 42.698 56.595 22.744 -PNQ H5 H5 H H 0 44.987 56.346 22.566 -PNQ H3 H3 H H 0 44.596 55.514 18.632 -PNQ H2 H2 H H 0 42.301 55.765 18.807 +PNQ BE BE BE BE 4.00 32.773 58.141 22.826 +PNQ F1 F1 F F -1 31.608 57.119 22.773 +PNQ F2 F2 F F -1 32.896 58.692 24.270 +PNQ F3 F3 F F -1 32.476 59.318 21.861 +PNQ PB PB P P 0 34.076 56.752 21.053 +PNQ OB1 OB1 O O 0 33.436 55.380 21.128 +PNQ OB2 OB2 O OP -1 33.433 57.639 20.005 +PNQ OB3 OB3 O OP -1 34.179 57.424 22.409 +PNQ OA3 OA3 O O2 0 35.599 56.510 20.557 +PNQ PA PA P P 0 36.696 57.486 19.917 +PNQ OA1 OA1 O OP -1 36.519 57.485 18.443 +PNQ OA2 OA2 O O 0 36.654 58.793 20.622 +PNQ OE2 OE2 O O2 0 38.061 56.727 20.250 +PNQ NA3 NA3 N NH1 0 40.881 56.260 20.836 +PNQ CA2 CA2 C CH2 0 39.950 56.962 21.716 +PNQ CA1 CA1 C CH2 0 38.512 56.514 21.590 +PNQ C1 C1 C CR6 0 42.266 56.296 20.902 +PNQ C6 C6 C CR16 0 43.007 57.047 21.821 +PNQ C5 C5 C CR16 0 44.379 57.020 21.816 +PNQ C4 C4 C CR6 0 45.034 56.235 20.885 +PNQ C3 C3 C CR16 0 44.339 55.478 19.962 +PNQ C2 C2 C CR16 0 42.957 55.513 19.977 +PNQ N4 N4 N N30 2 46.425 56.207 20.878 +PNQ O4A O4A O O 0 47.059 55.283 21.409 +PNQ O4B O4B O O 0 47.089 57.082 20.303 +PNQ HNA1 HNA1 H H 0 40.533 55.772 20.189 +PNQ HA21 HA21 H H 0 39.996 57.926 21.524 +PNQ HA22 HA22 H H 0 40.232 56.831 22.650 +PNQ HA11 HA11 H H 0 38.443 55.557 21.811 +PNQ HA12 HA12 H H 0 37.951 57.024 22.218 +PNQ H6 H6 H H 0 42.564 57.584 22.457 +PNQ H5 H5 H H 0 44.863 57.533 22.441 +PNQ H3 H3 H H 0 44.793 54.946 19.331 +PNQ H2 H2 H H 0 42.475 54.997 19.348 loop_ _chem_comp_tree.comp_id @@ -146,10 +145,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PNQ BE F1 SING n 1.55 0.03 1.55 0.03 -PNQ BE F2 SING n 1.55 0.03 1.55 0.03 -PNQ BE F3 SING n 1.55 0.03 1.55 0.03 -PNQ BE OB3 SING n 1.63 0.03 1.63 0.03 +PNQ BE F1 SINGLE n 1.55 0.03 1.55 0.03 +PNQ BE F2 SINGLE n 1.55 0.03 1.55 0.03 +PNQ BE F3 SINGLE n 1.55 0.03 1.55 0.03 +PNQ BE OB3 SINGLE n 1.63 0.03 1.63 0.03 PNQ PB OB1 DOUBLE n 1.516 0.0200 1.516 0.0200 PNQ PB OB2 SINGLE n 1.516 0.0200 1.516 0.0200 PNQ PB OB3 SINGLE n 1.516 0.0200 1.516 0.0200 @@ -164,21 +163,21 @@ PNQ NA3 C1 SINGLE n 1.360 0.0152 1.360 0.0152 PNQ CA2 CA1 SINGLE n 1.509 0.0127 1.509 0.0127 PNQ C1 C6 DOUBLE y 1.390 0.0100 1.390 0.0100 PNQ C1 C2 SINGLE y 1.390 0.0100 1.390 0.0100 -PNQ C6 C5 SINGLE y 1.378 0.0123 1.378 0.0123 -PNQ C5 C4 DOUBLE y 1.379 0.0120 1.379 0.0120 -PNQ C4 C3 SINGLE y 1.379 0.0120 1.379 0.0120 -PNQ C4 N4 SINGLE n 1.468 0.0122 1.468 0.0122 -PNQ C3 C2 DOUBLE y 1.378 0.0123 1.378 0.0123 -PNQ N4 O4A DOUBLE n 1.222 0.0124 1.222 0.0124 -PNQ N4 O4B DOUBLE n 1.222 0.0124 1.222 0.0124 +PNQ C6 C5 SINGLE y 1.372 0.0100 1.372 0.0100 +PNQ C5 C4 DOUBLE y 1.387 0.0132 1.387 0.0132 +PNQ C4 C3 SINGLE y 1.387 0.0132 1.387 0.0132 +PNQ C4 N4 SINGLE n 1.391 0.0200 1.391 0.0200 +PNQ C3 C2 DOUBLE y 1.383 0.0100 1.383 0.0100 +PNQ N4 O4A DOUBLE n 1.240 0.0200 1.240 0.0200 +PNQ N4 O4B DOUBLE n 1.240 0.0200 1.240 0.0200 PNQ NA3 HNA1 SINGLE n 1.013 0.0120 0.877 0.0200 PNQ CA2 HA21 SINGLE n 1.092 0.0100 0.984 0.0102 PNQ CA2 HA22 SINGLE n 1.092 0.0100 0.984 0.0102 PNQ CA1 HA11 SINGLE n 1.092 0.0100 0.984 0.0151 PNQ CA1 HA12 SINGLE n 1.092 0.0100 0.984 0.0151 PNQ C6 H6 SINGLE n 1.085 0.0150 0.945 0.0200 -PNQ C5 H5 SINGLE n 1.085 0.0150 0.945 0.0200 -PNQ C3 H3 SINGLE n 1.085 0.0150 0.945 0.0200 +PNQ C5 H5 SINGLE n 1.085 0.0150 0.942 0.0100 +PNQ C3 H3 SINGLE n 1.085 0.0150 0.942 0.0100 PNQ C2 H2 SINGLE n 1.085 0.0150 0.945 0.0200 loop_ @@ -236,15 +235,15 @@ PNQ C2 C3 H3 120.101 1.50 PNQ C1 C2 C3 120.288 1.50 PNQ C1 C2 H2 119.831 1.50 PNQ C3 C2 H2 119.881 1.50 -PNQ C4 N4 O4A 118.248 1.50 -PNQ C4 N4 O4B 118.248 1.50 -PNQ O4A N4 O4B 123.504 1.50 -PNQ F1 BE F2 109.471 5.0 -PNQ F1 BE F3 109.471 5.0 -PNQ F1 BE OB3 109.471 5.0 -PNQ F2 BE F3 109.471 5.0 -PNQ F2 BE OB3 109.471 5.0 -PNQ F3 BE OB3 109.471 5.0 +PNQ C4 N4 O4A 121.163 3.00 +PNQ C4 N4 O4B 121.163 3.00 +PNQ O4A N4 O4B 116.351 3.00 +PNQ F1 BE F2 109.47 5.0 +PNQ F1 BE F3 109.47 5.0 +PNQ F1 BE OB3 109.47 5.0 +PNQ F2 BE F3 109.47 5.0 +PNQ F2 BE OB3 109.47 5.0 +PNQ F3 BE OB3 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -256,28 +255,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PNQ sp3_sp3_10 CA2 CA1 OE2 PA 180.000 10.0 3 -PNQ sp2_sp3_2 C1 NA3 CA2 CA1 120.000 20.0 6 -PNQ sp2_sp2_21 C6 C1 NA3 CA2 180.000 5.0 2 -PNQ sp2_sp2_24 C2 C1 NA3 HNA1 180.000 5.0 2 -PNQ sp3_sp3_13 OE2 CA1 CA2 NA3 180.000 10.0 3 -PNQ const_sp2_sp2_1 C2 C1 C6 C5 0.000 0.0 1 -PNQ const_sp2_sp2_4 NA3 C1 C6 H6 0.000 0.0 1 -PNQ const_25 C6 C1 C2 C3 0.000 0.0 1 -PNQ const_28 NA3 C1 C2 H2 0.000 0.0 1 -PNQ const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 -PNQ const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 -PNQ const_sp2_sp2_9 C3 C4 C5 C6 0.000 0.0 1 -PNQ const_12 N4 C4 C5 H5 0.000 0.0 1 -PNQ const_13 C2 C3 C4 C5 0.000 0.0 1 -PNQ const_16 H3 C3 C4 N4 0.000 0.0 1 -PNQ sp2_sp2_29 C5 C4 N4 O4A 150.000 5.0 6 -PNQ sp2_sp2_32 C3 C4 N4 O4B 90.000 5.0 6 -PNQ const_17 C1 C2 C3 C4 0.000 0.0 1 -PNQ const_20 H2 C2 C3 H3 0.000 0.0 1 -PNQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 -PNQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 -PNQ sp3_sp3_7 CA1 OE2 PA OA3 180.000 10.0 3 +PNQ sp3_sp3_1 CA2 CA1 OE2 PA 180.000 10.0 3 +PNQ sp2_sp3_1 C1 NA3 CA2 CA1 120.000 20.0 6 +PNQ sp2_sp2_1 C6 C1 NA3 CA2 180.000 5.0 2 +PNQ sp3_sp3_2 OE2 CA1 CA2 NA3 180.000 10.0 3 +PNQ const_0 NA3 C1 C6 C5 180.000 0.0 1 +PNQ const_1 NA3 C1 C2 C3 180.000 0.0 1 +PNQ const_2 C4 C5 C6 C1 0.000 0.0 1 +PNQ const_3 N4 C4 C5 C6 180.000 0.0 1 +PNQ const_4 C2 C3 C4 N4 180.000 0.0 1 +PNQ sp2_sp3_2 C5 C4 N4 O4A 150.000 20.0 6 +PNQ const_5 C1 C2 C3 C4 0.000 0.0 1 +PNQ sp3_sp3_3 PA OA3 PB OB1 60.000 10.0 3 +PNQ sp3_sp3_4 PB OA3 PA OA1 180.000 10.0 3 +PNQ sp3_sp3_5 CA1 OE2 PA OA3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -287,8 +278,8 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -PNQ chir_1 PA OA3 OE2 OA1 both -PNQ chir_2 PB OA3 OB2 OB3 both +PNQ chir_1 PB OA3 OB2 OB3 both +PNQ chir_2 PA OA3 OE2 OA1 both loop_ _chem_comp_plane_atom.comp_id @@ -311,10 +302,6 @@ PNQ plan-2 C1 0.020 PNQ plan-2 CA2 0.020 PNQ plan-2 HNA1 0.020 PNQ plan-2 NA3 0.020 -PNQ plan-3 C4 0.020 -PNQ plan-3 N4 0.020 -PNQ plan-3 O4A 0.020 -PNQ plan-3 O4B 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -333,14 +320,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PNQ acedrg 290 "dictionary generator" -PNQ acedrg_database 12 "data source" -PNQ rdkit 2019.09.1 "Chemoinformatics tool" -PNQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PNQ servalcat 0.4.62 'optimization tool' +PNQ acedrg 311 'dictionary generator' +PNQ 'acedrg_database' 12 'data source' +PNQ rdkit 2019.09.1 'Chemoinformatics tool' +PNQ servalcat 0.4.93 'optimization tool' +PNQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/POR.cif b/p/POR.cif index 9da4dd2001..62d11b815d 100644 --- a/p/POR.cif +++ b/p/POR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level POR POR "PORPHYRIN FE(III)" NON-POLYMER 36 24 . data_comp_POR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -POR FE FE FE FE 2.00 23.402 35.829 16.681 -POR CHA CHA C C1 0 22.958 39.209 17.145 -POR CHB CHB C C1 0 21.070 35.184 19.127 -POR CHC CHC C C1 0 23.684 32.459 16.054 -POR CHD CHD C C1 0 25.896 36.466 14.398 -POR NA NA N NRD5 0 22.240 36.974 17.900 -POR C1A C1A C CR5 0 22.177 38.336 17.956 -POR C2A C2A C CR15 0 21.276 38.731 18.903 -POR C3A C3A C CR15 0 20.757 37.622 19.450 -POR C4A C4A C CR5 0 21.347 36.552 18.841 -POR NB NB N NRD5 -1 22.544 34.147 17.443 -POR C1B C1B C CR5 0 21.615 34.061 18.439 -POR C2B C2B C CR15 0 21.280 32.756 18.664 -POR C3B C3B C CR15 0 21.999 32.006 17.817 -POR C4B C4B C CR5 0 22.766 32.854 17.071 -POR NC NC N NRD5 0 24.565 34.685 15.463 -POR C1C C1C C CR5 0 24.547 33.327 15.326 -POR C2C C2C C CR15 0 25.477 32.931 14.408 -POR C3C C3C C CR15 0 26.087 34.034 13.953 -POR C4C C4C C CR5 0 25.534 35.103 14.598 -POR ND ND N NRD5 -1 24.261 37.511 15.920 -POR C1D C1D C CR5 0 25.266 37.593 15.001 -POR C2D C2D C CR15 0 25.564 38.900 14.739 -POR C3D C3D C CR15 0 24.754 39.655 15.494 -POR C4D C4D C CR5 0 23.958 38.809 16.211 -POR HHA HHA H H 0 22.816 40.140 17.253 -POR HHB HHB H H 0 20.448 35.005 19.820 -POR HHC HHC H H 0 23.742 31.532 15.862 -POR HHD HHD H H 0 26.602 36.640 13.790 -POR H2A H2A H H 0 21.051 39.616 19.136 -POR H3A H3A H H 0 20.105 37.598 20.131 -POR H2B H2B H H 0 20.661 32.432 19.297 -POR H3B H3B H H 0 21.970 31.066 17.755 -POR H2C H2C H H 0 25.663 32.047 14.136 -POR H3C H3C H H 0 26.774 34.056 13.307 -POR H2D H2D H H 0 26.218 39.223 14.141 -POR H3D H3D H H 0 24.744 40.598 15.517 +POR FE FE FE FE 2.00 23.411 35.815 16.707 +POR CHA CHA C C1 0 23.030 39.194 17.241 +POR CHB CHB C C1 0 21.004 35.168 19.081 +POR CHC CHC C C1 0 23.740 32.438 16.122 +POR CHD CHD C C1 0 25.766 36.464 14.281 +POR NA NA N NRD5 1 22.241 36.959 17.921 +POR C1A C1A C CR5 0 22.219 38.319 18.019 +POR C2A C2A C CR15 0 21.315 38.712 18.964 +POR C3A C3A C CR15 0 20.757 37.604 19.471 +POR C4A C4A C CR5 0 21.321 36.535 18.835 +POR NB NB N NRD5 -1 22.538 34.131 17.452 +POR C1B C1B C CR5 0 21.583 34.045 18.423 +POR C2B C2B C CR15 0 21.268 32.739 18.665 +POR C3B C3B C CR15 0 22.022 31.987 17.850 +POR C4B C4B C CR5 0 22.795 32.835 17.111 +POR NC NC N NRD5 1 24.531 34.674 15.443 +POR C1C C1C C CR5 0 24.550 33.313 15.342 +POR C2C C2C C CR15 0 25.451 32.920 14.394 +POR C3C C3C C CR15 0 26.008 34.029 13.887 +POR C4C C4C C CR5 0 25.448 35.097 14.526 +POR ND ND N NRD5 -1 24.234 37.501 15.912 +POR C1D C1D C CR5 0 25.186 37.587 14.939 +POR C2D C2D C CR15 0 25.497 38.894 14.693 +POR C3D C3D C CR15 0 24.744 39.645 15.507 +POR C4D C4D C CR5 0 23.974 38.797 16.250 +POR HHA HHA H H 0 22.933 40.124 17.395 +POR HHB HHB H H 0 20.349 34.990 19.743 +POR HHC HHC H H 0 23.838 31.508 15.968 +POR HHD HHD H H 0 26.422 36.642 13.620 +POR H2A H2A H H 0 21.112 39.597 19.221 +POR H3A H3A H H 0 20.096 37.578 20.144 +POR H2B H2B H H 0 20.639 32.414 19.288 +POR H3B H3B H H 0 22.011 31.045 17.804 +POR H2C H2C H H 0 25.651 32.036 14.135 +POR H3C H3C H H 0 26.667 34.054 13.212 +POR H2D H2D H H 0 26.124 39.218 14.067 +POR H3D H3D H H 0 24.752 40.587 15.551 loop_ _chem_comp_tree.comp_id @@ -162,10 +161,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -POR FE NA SING n 1.99 0.03 1.99 0.03 -POR FE NB SING n 1.99 0.03 1.99 0.03 -POR FE NC SING n 1.99 0.03 1.99 0.03 -POR FE ND SING n 1.99 0.03 1.99 0.03 +POR FE NA SINGLE n 1.99 0.03 1.99 0.03 +POR FE NB SINGLE n 1.99 0.03 1.99 0.03 +POR FE NC SINGLE n 1.99 0.03 1.99 0.03 +POR FE ND SINGLE n 1.99 0.03 1.99 0.03 POR CHA C1A DOUBLE n 1.434 0.0200 1.434 0.0200 POR CHA C4D SINGLE n 1.434 0.0200 1.434 0.0200 POR CHB C4A SINGLE n 1.434 0.0200 1.434 0.0200 @@ -214,76 +213,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -POR C1A CHA C4D 124.237 3.00 -POR C1A CHA HHA 117.882 3.00 -POR C4D CHA HHA 117.882 3.00 -POR C4A CHB C1B 124.237 3.00 -POR C4A CHB HHB 117.882 3.00 -POR C1B CHB HHB 117.882 3.00 -POR C4B CHC C1C 124.237 3.00 -POR C4B CHC HHC 117.882 3.00 -POR C1C CHC HHC 117.882 3.00 -POR C4C CHD C1D 124.237 3.00 -POR C4C CHD HHD 117.882 3.00 -POR C1D CHD HHD 117.882 3.00 -POR C1A NA C4A 105.501 3.00 -POR CHA C1A NA 122.329 3.00 -POR CHA C1A C2A 128.518 3.00 -POR NA C1A C2A 109.152 2.03 -POR C1A C2A C3A 108.097 3.00 -POR C1A C2A H2A 126.548 1.50 -POR C3A C2A H2A 125.355 1.50 -POR C2A C3A C4A 108.097 3.00 -POR C2A C3A H3A 125.355 1.50 -POR C4A C3A H3A 126.548 1.50 -POR CHB C4A NA 122.329 3.00 -POR CHB C4A C3A 128.518 3.00 -POR NA C4A C3A 109.152 2.03 -POR C1B NB C4B 105.501 3.00 -POR CHB C1B NB 122.329 3.00 -POR CHB C1B C2B 128.518 3.00 -POR NB C1B C2B 109.152 2.03 -POR C1B C2B C3B 108.097 3.00 -POR C1B C2B H2B 126.548 1.50 -POR C3B C2B H2B 125.355 1.50 -POR C2B C3B C4B 108.097 3.00 -POR C2B C3B H3B 125.355 1.50 -POR C4B C3B H3B 126.548 1.50 -POR CHC C4B NB 122.329 3.00 -POR CHC C4B C3B 128.518 3.00 -POR NB C4B C3B 109.152 2.03 -POR C1C NC C4C 105.501 3.00 -POR CHC C1C NC 122.329 3.00 -POR CHC C1C C2C 128.518 3.00 -POR NC C1C C2C 109.152 2.03 -POR C1C C2C C3C 108.097 3.00 -POR C1C C2C H2C 126.548 1.50 -POR C3C C2C H2C 125.355 1.50 -POR C2C C3C C4C 108.097 3.00 -POR C2C C3C H3C 125.355 1.50 -POR C4C C3C H3C 126.548 1.50 -POR CHD C4C NC 122.329 3.00 -POR CHD C4C C3C 128.518 3.00 -POR NC C4C C3C 109.152 2.03 -POR C1D ND C4D 105.501 3.00 -POR CHD C1D ND 122.329 3.00 -POR CHD C1D C2D 128.518 3.00 -POR ND C1D C2D 109.152 2.03 -POR C1D C2D C3D 108.097 3.00 -POR C1D C2D H2D 126.548 1.50 -POR C3D C2D H2D 125.355 1.50 -POR C2D C3D C4D 108.097 3.00 -POR C2D C3D H3D 125.355 1.50 -POR C4D C3D H3D 126.548 1.50 -POR CHA C4D ND 122.329 3.00 -POR CHA C4D C3D 128.518 3.00 -POR ND C4D C3D 109.152 2.03 -POR NC FE ND 90.0 5.0 -POR NC FE NB 90.0 5.0 -POR NC FE NA 180.0 5.0 -POR ND FE NB 180.0 5.0 -POR ND FE NA 90.0 5.0 -POR NB FE NA 90.0 5.0 +POR FE NA C1A 127.2495 5.0 +POR FE NA C4A 127.2495 5.0 +POR FE NB C1B 127.2495 5.0 +POR FE NB C4B 127.2495 5.0 +POR FE NC C1C 127.2495 5.0 +POR FE NC C4C 127.2495 5.0 +POR FE ND C1D 127.2495 5.0 +POR FE ND C4D 127.2495 5.0 +POR C1A CHA C4D 124.237 3.00 +POR C1A CHA HHA 117.882 3.00 +POR C4D CHA HHA 117.882 3.00 +POR C4A CHB C1B 124.237 3.00 +POR C4A CHB HHB 117.882 3.00 +POR C1B CHB HHB 117.882 3.00 +POR C4B CHC C1C 124.237 3.00 +POR C4B CHC HHC 117.882 3.00 +POR C1C CHC HHC 117.882 3.00 +POR C4C CHD C1D 124.237 3.00 +POR C4C CHD HHD 117.882 3.00 +POR C1D CHD HHD 117.882 3.00 +POR C1A NA C4A 105.501 3.00 +POR CHA C1A NA 122.329 3.00 +POR CHA C1A C2A 128.518 3.00 +POR NA C1A C2A 109.152 2.03 +POR C1A C2A C3A 108.097 3.00 +POR C1A C2A H2A 126.548 1.50 +POR C3A C2A H2A 125.355 1.50 +POR C2A C3A C4A 108.097 3.00 +POR C2A C3A H3A 125.355 1.50 +POR C4A C3A H3A 126.548 1.50 +POR CHB C4A NA 122.329 3.00 +POR CHB C4A C3A 128.518 3.00 +POR NA C4A C3A 109.152 2.03 +POR C1B NB C4B 105.501 3.00 +POR CHB C1B NB 122.329 3.00 +POR CHB C1B C2B 128.518 3.00 +POR NB C1B C2B 109.152 2.03 +POR C1B C2B C3B 108.097 3.00 +POR C1B C2B H2B 126.548 1.50 +POR C3B C2B H2B 125.355 1.50 +POR C2B C3B C4B 108.097 3.00 +POR C2B C3B H3B 125.355 1.50 +POR C4B C3B H3B 126.548 1.50 +POR CHC C4B NB 122.329 3.00 +POR CHC C4B C3B 128.518 3.00 +POR NB C4B C3B 109.152 2.03 +POR C1C NC C4C 105.501 3.00 +POR CHC C1C NC 122.329 3.00 +POR CHC C1C C2C 128.518 3.00 +POR NC C1C C2C 109.152 2.03 +POR C1C C2C C3C 108.097 3.00 +POR C1C C2C H2C 126.548 1.50 +POR C3C C2C H2C 125.355 1.50 +POR C2C C3C C4C 108.097 3.00 +POR C2C C3C H3C 125.355 1.50 +POR C4C C3C H3C 126.548 1.50 +POR CHD C4C NC 122.329 3.00 +POR CHD C4C C3C 128.518 3.00 +POR NC C4C C3C 109.152 2.03 +POR C1D ND C4D 105.501 3.00 +POR CHD C1D ND 122.329 3.00 +POR CHD C1D C2D 128.518 3.00 +POR ND C1D C2D 109.152 2.03 +POR C1D C2D C3D 108.097 3.00 +POR C1D C2D H2D 126.548 1.50 +POR C3D C2D H2D 125.355 1.50 +POR C2D C3D C4D 108.097 3.00 +POR C2D C3D H3D 125.355 1.50 +POR C4D C3D H3D 126.548 1.50 +POR CHA C4D ND 122.329 3.00 +POR CHA C4D C3D 128.518 3.00 +POR ND C4D C3D 109.152 2.03 +POR NC FE ND 89.93 5.67 +POR NC FE NB 89.93 5.67 +POR NC FE NA 175.1 7.51 +POR ND FE NB 175.1 7.51 +POR ND FE NA 89.93 5.67 +POR NB FE NA 89.93 5.67 loop_ _chem_comp_tor.comp_id @@ -295,112 +302,108 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -POR sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -POR sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -POR sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -POR sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -POR const_17 NB C1B C2B C3B 0.000 0.0 1 -POR const_20 CHB C1B C2B H2B 0.000 0.0 1 -POR const_21 C1B C2B C3B C4B 0.000 0.0 1 -POR const_24 H2B C2B C3B H3B 0.000 0.0 1 -POR const_25 C2B C3B C4B NB 0.000 0.0 1 -POR const_28 H3B C3B C4B CHC 0.000 0.0 1 -POR const_29 C2C C1C NC C4C 0.000 0.0 1 -POR const_93 C3C C4C NC C1C 0.000 0.0 1 -POR const_31 NC C1C C2C C3C 0.000 0.0 1 -POR const_34 CHC C1C C2C H2C 0.000 0.0 1 -POR const_35 C1C C2C C3C C4C 0.000 0.0 1 -POR const_38 H2C C2C C3C H3C 0.000 0.0 1 -POR const_39 C2C C3C C4C NC 0.000 0.0 1 -POR const_42 H3C C3C C4C CHD 0.000 0.0 1 -POR const_43 C2D C1D ND C4D 0.000 0.0 1 -POR const_95 C3D C4D ND C1D 0.000 0.0 1 -POR sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -POR sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -POR sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -POR sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -POR const_45 ND C1D C2D C3D 0.000 0.0 1 -POR const_48 CHD C1D C2D H2D 0.000 0.0 1 -POR const_49 C1D C2D C3D C4D 0.000 0.0 1 -POR const_52 H2D C2D C3D H3D 0.000 0.0 1 -POR const_53 C2D C3D C4D ND 0.000 0.0 1 -POR const_56 H3D C3D C4D CHA 0.000 0.0 1 -POR sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -POR sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -POR sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -POR sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -POR sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -POR sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -POR sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -POR sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -POR const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -POR const_89 C3A C4A NA C1A 0.000 0.0 1 -POR const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -POR const_sp2_sp2_6 CHA C1A C2A H2A 0.000 0.0 1 -POR const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -POR const_10 H2A C2A C3A H3A 0.000 0.0 1 -POR const_11 C2A C3A C4A NA 0.000 0.0 1 -POR const_14 H3A C3A C4A CHB 0.000 0.0 1 -POR const_15 C2B C1B NB C4B 0.000 0.0 1 -POR const_91 C3B C4B NB C1B 0.000 0.0 1 +POR sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +POR sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +POR const_0 CHB C1B C2B C3B 180.000 0.0 1 +POR const_1 C1B C2B C3B C4B 0.000 0.0 1 +POR const_2 C2B C3B C4B CHC 180.000 0.0 1 +POR const_3 CHC C1C NC C4C 180.000 0.0 1 +POR const_4 CHD C4C NC C1C 180.000 0.0 1 +POR const_5 CHC C1C C2C C3C 180.000 0.0 1 +POR const_6 C1C C2C C3C C4C 0.000 0.0 1 +POR const_7 C2C C3C C4C CHD 180.000 0.0 1 +POR const_8 CHD C1D ND C4D 180.000 0.0 1 +POR const_9 CHA C4D ND C1D 180.000 0.0 1 +POR sp2_sp2_3 NB C1B CHB C4A 0.000 5.0 2 +POR sp2_sp2_4 NA C4A CHB C1B 0.000 5.0 2 +POR const_10 CHD C1D C2D C3D 180.000 0.0 1 +POR const_11 C1D C2D C3D C4D 0.000 0.0 1 +POR const_12 C2D C3D C4D CHA 180.000 0.0 1 +POR sp2_sp2_5 NB C4B CHC C1C 0.000 5.0 2 +POR sp2_sp2_6 NC C1C CHC C4B 0.000 5.0 2 +POR sp2_sp2_7 NC C4C CHD C1D 0.000 5.0 2 +POR sp2_sp2_8 ND C1D CHD C4C 0.000 5.0 2 +POR const_13 CHA C1A NA C4A 180.000 0.0 1 +POR const_14 CHB C4A NA C1A 180.000 0.0 1 +POR const_15 CHA C1A C2A C3A 180.000 0.0 1 +POR const_16 C1A C2A C3A C4A 0.000 0.0 1 +POR const_17 C2A C3A C4A CHB 180.000 0.0 1 +POR const_18 CHB C1B NB C4B 180.000 0.0 1 +POR const_19 CHC C4B NB C1B 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -POR plan-1 C1B 0.020 -POR plan-1 C2B 0.020 -POR plan-1 C3B 0.020 -POR plan-1 C4B 0.020 -POR plan-1 CHB 0.020 -POR plan-1 CHC 0.020 -POR plan-1 H2B 0.020 -POR plan-1 H3B 0.020 -POR plan-1 NB 0.020 -POR plan-2 C1C 0.020 -POR plan-2 C2C 0.020 -POR plan-2 C3C 0.020 -POR plan-2 C4C 0.020 -POR plan-2 CHC 0.020 -POR plan-2 CHD 0.020 -POR plan-2 H2C 0.020 -POR plan-2 H3C 0.020 -POR plan-2 NC 0.020 -POR plan-3 C1D 0.020 -POR plan-3 C2D 0.020 -POR plan-3 C3D 0.020 -POR plan-3 C4D 0.020 -POR plan-3 CHA 0.020 -POR plan-3 CHD 0.020 -POR plan-3 H2D 0.020 -POR plan-3 H3D 0.020 -POR plan-3 ND 0.020 -POR plan-4 C1A 0.020 -POR plan-4 C2A 0.020 -POR plan-4 C3A 0.020 -POR plan-4 C4A 0.020 -POR plan-4 CHA 0.020 -POR plan-4 CHB 0.020 -POR plan-4 H2A 0.020 -POR plan-4 H3A 0.020 -POR plan-4 NA 0.020 -POR plan-5 C1A 0.020 -POR plan-5 C4D 0.020 -POR plan-5 CHA 0.020 -POR plan-5 HHA 0.020 -POR plan-6 C1B 0.020 -POR plan-6 C4A 0.020 -POR plan-6 CHB 0.020 -POR plan-6 HHB 0.020 -POR plan-7 C1C 0.020 -POR plan-7 C4B 0.020 -POR plan-7 CHC 0.020 -POR plan-7 HHC 0.020 -POR plan-8 C1D 0.020 -POR plan-8 C4C 0.020 -POR plan-8 CHD 0.020 -POR plan-8 HHD 0.020 +POR plan-9 FE 0.060 +POR plan-9 NA 0.060 +POR plan-9 C1A 0.060 +POR plan-9 C4A 0.060 +POR plan-10 FE 0.060 +POR plan-10 NB 0.060 +POR plan-10 C1B 0.060 +POR plan-10 C4B 0.060 +POR plan-11 FE 0.060 +POR plan-11 NC 0.060 +POR plan-11 C1C 0.060 +POR plan-11 C4C 0.060 +POR plan-12 FE 0.060 +POR plan-12 ND 0.060 +POR plan-12 C1D 0.060 +POR plan-12 C4D 0.060 +POR plan-1 C1B 0.020 +POR plan-1 C2B 0.020 +POR plan-1 C3B 0.020 +POR plan-1 C4B 0.020 +POR plan-1 CHB 0.020 +POR plan-1 CHC 0.020 +POR plan-1 H2B 0.020 +POR plan-1 H3B 0.020 +POR plan-1 NB 0.020 +POR plan-2 C1C 0.020 +POR plan-2 C2C 0.020 +POR plan-2 C3C 0.020 +POR plan-2 C4C 0.020 +POR plan-2 CHC 0.020 +POR plan-2 CHD 0.020 +POR plan-2 H2C 0.020 +POR plan-2 H3C 0.020 +POR plan-2 NC 0.020 +POR plan-3 C1D 0.020 +POR plan-3 C2D 0.020 +POR plan-3 C3D 0.020 +POR plan-3 C4D 0.020 +POR plan-3 CHA 0.020 +POR plan-3 CHD 0.020 +POR plan-3 H2D 0.020 +POR plan-3 H3D 0.020 +POR plan-3 ND 0.020 +POR plan-4 C1A 0.020 +POR plan-4 C2A 0.020 +POR plan-4 C3A 0.020 +POR plan-4 C4A 0.020 +POR plan-4 CHA 0.020 +POR plan-4 CHB 0.020 +POR plan-4 H2A 0.020 +POR plan-4 H3A 0.020 +POR plan-4 NA 0.020 +POR plan-5 C1A 0.020 +POR plan-5 C4D 0.020 +POR plan-5 CHA 0.020 +POR plan-5 HHA 0.020 +POR plan-6 C1B 0.020 +POR plan-6 C4A 0.020 +POR plan-6 CHB 0.020 +POR plan-6 HHB 0.020 +POR plan-7 C1C 0.020 +POR plan-7 C4B 0.020 +POR plan-7 CHC 0.020 +POR plan-7 HHC 0.020 +POR plan-8 C1D 0.020 +POR plan-8 C4C 0.020 +POR plan-8 CHD 0.020 +POR plan-8 HHD 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -433,14 +436,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -POR acedrg 290 "dictionary generator" -POR acedrg_database 12 "data source" -POR rdkit 2019.09.1 "Chemoinformatics tool" -POR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -POR servalcat 0.4.62 'optimization tool' +POR acedrg 311 'dictionary generator' +POR 'acedrg_database' 12 'data source' +POR rdkit 2019.09.1 'Chemoinformatics tool' +POR servalcat 0.4.93 'optimization tool' +POR metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PT2.cif b/p/PT2.cif index ffe576beab..e60ff7bd7a 100644 --- a/p/PT2.cif +++ b/p/PT2.cif @@ -20,39 +20,39 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PT2 PT PT PT PT 2.00 2.303 18.894 4.231 -PT2 N1 N1 N NRD6 0 2.131 16.818 3.206 -PT2 C2 C2 C CR16 0 2.085 16.591 1.902 -PT2 C3 C3 C CR16 0 1.980 15.312 1.338 -PT2 C4 C4 C CR16 0 1.920 14.237 2.164 -PT2 C5 C5 C CR16 0 1.908 13.337 4.487 -PT2 C6 C6 C CR16 0 1.953 13.557 5.811 -PT2 C7 C7 C CR16 0 2.112 15.159 7.713 -PT2 C8 C8 C CR16 0 2.215 16.443 8.142 -PT2 C9 C9 C CR16 0 2.268 17.470 7.188 -PT2 N10 N10 N NRD6 0 2.223 17.263 5.881 -PT2 C11 C11 C CR66 0 2.072 15.743 4.031 -PT2 C12 C12 C CR66 0 1.965 14.420 3.554 -PT2 C13 C13 C CR66 0 2.061 14.883 6.339 -PT2 C14 C14 C CR66 0 2.121 15.980 5.453 -PT2 N15 N15 N NH1 -1 1.978 20.598 2.704 -PT2 C16 C16 C CH2 0 1.410 21.741 3.378 -PT2 C17 C17 C CH2 0 2.089 21.956 4.691 -PT2 N18 N18 N NH1 -1 1.955 20.782 5.519 -PT2 H2 H2 H H 0 2.126 17.333 1.323 -PT2 H3 H3 H H 0 1.951 15.203 0.403 -PT2 H4 H4 H H 0 1.850 13.369 1.808 -PT2 H5 H5 H H 0 1.836 12.455 4.164 -PT2 H6 H6 H H 0 1.914 12.828 6.406 -PT2 H7 H7 H H 0 2.075 14.454 8.335 -PT2 H8 H8 H H 0 2.250 16.642 9.061 -PT2 H9 H9 H H 0 2.339 18.359 7.492 -PT2 HN15 HN15 H H 0 1.503 20.316 2.024 -PT2 H116 H116 H H 0 0.464 21.633 3.510 -PT2 H216 H216 H H 0 1.481 22.534 2.837 -PT2 H117 H117 H H 0 1.725 22.732 5.127 -PT2 H217 H217 H H 0 3.014 22.180 4.551 -PT2 HN18 HN18 H H 0 2.483 20.779 6.218 +PT2 PT PT PT PT 2.00 1.970 18.536 4.335 +PT2 N1 N1 N NRD6 1 1.933 16.819 3.243 +PT2 C2 C2 C CR16 0 1.870 16.607 1.937 +PT2 C3 C3 C CR16 0 1.854 15.331 1.356 +PT2 C4 C4 C CR16 0 1.906 14.242 2.166 +PT2 C5 C5 C CR16 0 2.033 13.316 4.479 +PT2 C6 C6 C CR16 0 2.098 13.526 5.805 +PT2 C7 C7 C CR16 0 2.178 15.124 7.720 +PT2 C8 C8 C CR16 0 2.186 16.411 8.155 +PT2 C9 C9 C CR16 0 2.127 17.444 7.209 +PT2 N10 N10 N NRD6 1 2.064 17.241 5.902 +PT2 C11 C11 C CR66 0 1.986 15.731 4.049 +PT2 C12 C12 C CR66 0 1.975 14.410 3.557 +PT2 C13 C13 C CR66 0 2.111 14.852 6.345 +PT2 C14 C14 C CR66 0 2.055 15.956 5.470 +PT2 N15 N15 N NH1 -1 1.817 19.794 2.760 +PT2 C16 C16 C CH2 0 1.552 21.118 3.270 +PT2 C17 C17 C CH2 0 2.287 21.334 4.552 +PT2 N18 N18 N NH1 -1 2.068 20.222 5.446 +PT2 H2 H2 H H 0 1.833 17.358 1.369 +PT2 H3 H3 H H 0 1.808 15.233 0.421 +PT2 H4 H4 H H 0 1.897 13.377 1.797 +PT2 H5 H5 H H 0 2.026 12.434 4.147 +PT2 H6 H6 H H 0 2.136 12.791 6.392 +PT2 H7 H7 H H 0 2.217 14.414 8.337 +PT2 H8 H8 H H 0 2.230 16.607 9.075 +PT2 H9 H9 H H 0 2.133 18.334 7.518 +PT2 HN15 HN15 H H 0 1.216 19.515 2.186 +PT2 H116 H116 H H 0 0.609 21.257 3.402 +PT2 H216 H216 H H 0 1.799 21.793 2.630 +PT2 H117 H117 H H 0 2.011 22.163 4.954 +PT2 H217 H217 H H 0 3.224 21.461 4.377 +PT2 HN18 HN18 H H 0 2.675 20.156 6.074 loop_ _chem_comp_tree.comp_id @@ -146,10 +146,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PT2 N15 PT SING n 2.310 0.04 2.310 0.04 -PT2 N1 PT SING n 2.310 0.04 2.310 0.04 -PT2 PT N18 SING n 2.310 0.04 2.310 0.04 -PT2 PT N10 SING n 2.310 0.04 2.310 0.04 +PT2 N15 PT SINGLE n 2.02 0.03 2.02 0.03 +PT2 N1 PT SINGLE n 2.02 0.03 2.02 0.03 +PT2 PT N18 SINGLE n 2.02 0.03 2.02 0.03 +PT2 PT N10 SINGLE n 2.02 0.03 2.02 0.03 PT2 C2 C3 SINGLE y 1.402 0.0103 1.402 0.0103 PT2 C3 C4 DOUBLE y 1.357 0.0130 1.357 0.0130 PT2 N1 C2 DOUBLE y 1.325 0.0104 1.325 0.0104 @@ -251,6 +251,12 @@ PT2 N18 C17 H117 109.674 3.00 PT2 N18 C17 H217 109.674 3.00 PT2 H117 C17 H217 102.545 3.00 PT2 C17 N18 HN18 113.646 3.00 +PT2 N15 PT N1 90.01 6.28 +PT2 N15 PT N18 90.01 6.28 +PT2 N15 PT N10 180.0 5.03 +PT2 N1 PT N18 180.0 5.03 +PT2 N1 PT N10 90.01 6.28 +PT2 N18 PT N10 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -287,6 +293,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +PT2 plan-4 PT 0.060 +PT2 plan-4 N1 0.060 +PT2 plan-4 C2 0.060 +PT2 plan-4 C11 0.060 +PT2 plan-5 PT 0.060 +PT2 plan-5 N10 0.060 +PT2 plan-5 C14 0.060 +PT2 plan-5 C9 0.060 PT2 plan-1 C11 0.020 PT2 plan-1 C12 0.020 PT2 plan-1 C14 0.020 @@ -351,7 +365,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PT2 acedrg 300 "dictionary generator" -PT2 acedrg_database 12 "data source" -PT2 rdkit 2019.09.1 "Chemoinformatics tool" -PT2 servalcat 0.4.88 'optimization tool' +PT2 acedrg 311 'dictionary generator' +PT2 'acedrg_database' 12 'data source' +PT2 rdkit 2019.09.1 'Chemoinformatics tool' +PT2 servalcat 0.4.93 'optimization tool' +PT2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PT7.cif b/p/PT7.cif new file mode 100644 index 0000000000..43aeb18d1a --- /dev/null +++ b/p/PT7.cif @@ -0,0 +1,484 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +PT7 PT7 chloro[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+) NON-POLYMER 55 32 . + +data_comp_PT7 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +PT7 PT20 PT20 PT PT 4.00 -0.022 -0.927 1.968 +PT7 P1 P1 P P1 -2 0.106 -1.060 -0.316 +PT7 C8 C8 C CR6 0 1.558 -1.918 -1.042 +PT7 C13 C13 C CR16 0 2.540 -2.428 -0.198 +PT7 C12 C12 C CR16 0 3.650 -3.081 -0.715 +PT7 C11 C11 C CR16 0 3.792 -3.236 -2.074 +PT7 C10 C10 C CR16 0 2.831 -2.741 -2.923 +PT7 C9 C9 C CR16 0 1.719 -2.087 -2.415 +PT7 C25 C25 C CR6 0 0.041 0.653 -0.974 +PT7 C26 C26 C CR16 0 -1.145 1.373 -0.858 +PT7 C27 C27 C CR16 0 -1.238 2.671 -1.337 +PT7 C28 C28 C CR16 0 -0.149 3.273 -1.921 +PT7 C29 C29 C CR16 0 1.036 2.582 -2.034 +PT7 C30 C30 C CR16 0 1.136 1.283 -1.559 +PT7 C19 C19 C CR6 0 -1.372 -1.921 -0.979 +PT7 C20 C20 C CR16 0 -2.097 -2.766 -0.144 +PT7 C21 C21 C CR16 0 -3.221 -3.432 -0.611 +PT7 C22 C22 C CR16 0 -3.635 -3.264 -1.911 +PT7 C23 C23 C CR16 0 -2.932 -2.432 -2.752 +PT7 C24 C24 C CR16 0 -1.808 -1.762 -2.292 +PT7 N19 N19 N NRD6 0 1.226 0.723 2.061 +PT7 C14 C14 C CR6 0 0.613 1.880 2.386 +PT7 C15 C15 C CR16 0 1.312 3.088 2.391 +PT7 C16 C16 C CR16 0 2.653 3.095 2.060 +PT7 C17 C17 C CR16 0 3.273 1.915 1.734 +PT7 C18 C18 C CR16 0 2.529 0.760 1.750 +PT7 C2 C2 C CR6 0 -0.835 1.722 2.722 +PT7 C7 C7 C CR16 0 -1.679 2.780 3.071 +PT7 C6 C6 C CR16 0 -3.009 2.530 3.365 +PT7 C5 C5 C CR16 0 -3.512 1.247 3.316 +PT7 C4 C4 C CR16 0 -2.688 0.204 2.973 +PT7 C3 C3 C CR6 -1 -1.352 0.439 2.673 +PT7 CL1 CL1 CL CL -1 1.368 -2.096 3.430 +PT7 H1 H1 H H 0 2.450 -2.324 0.736 +PT7 H2 H2 H H 0 4.310 -3.421 -0.129 +PT7 H3 H3 H H 0 4.548 -3.682 -2.423 +PT7 H4 H4 H H 0 2.928 -2.847 -3.858 +PT7 H5 H5 H H 0 1.065 -1.748 -3.006 +PT7 H6 H6 H H 0 -1.899 0.965 -0.460 +PT7 H7 H7 H H 0 -2.053 3.144 -1.258 +PT7 H8 H8 H H 0 -0.214 4.158 -2.244 +PT7 H9 H9 H H 0 1.786 2.995 -2.436 +PT7 H10 H10 H H 0 1.954 0.818 -1.642 +PT7 H11 H11 H H 0 -1.819 -2.887 0.751 +PT7 H12 H12 H H 0 -3.703 -4.003 -0.032 +PT7 H13 H13 H H 0 -4.400 -3.719 -2.226 +PT7 H14 H14 H H 0 -3.216 -2.315 -3.647 +PT7 H15 H15 H H 0 -1.330 -1.192 -2.875 +PT7 H16 H16 H H 0 0.880 3.892 2.616 +PT7 H17 H17 H H 0 3.137 3.904 2.060 +PT7 H18 H18 H H 0 4.188 1.896 1.505 +PT7 H19 H19 H H 0 2.953 -0.051 1.526 +PT7 H20 H20 H H 0 -1.354 3.663 3.111 +PT7 H21 H21 H H 0 -3.577 3.247 3.602 +PT7 H22 H22 H H 0 -4.421 1.090 3.518 +PT7 H23 H23 H H 0 -3.040 -0.670 2.941 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +PT7 P1 P(C[6a]C[6a]2)3 +PT7 C8 C[6a](C[6a]C[6a]H)2(PC[6a]2){1|C<3>,2|H<1>} +PT7 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PT7 C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C25 C[6a](C[6a]C[6a]H)2(PC[6a]2){1|C<3>,2|H<1>} +PT7 C26 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C28 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PT7 C29 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C30 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C19 C[6a](C[6a]C[6a]H)2(PC[6a]2){1|C<3>,2|H<1>} +PT7 C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C22 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +PT7 C23 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|P<3>} +PT7 C24 C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(H){1|C<3>,2|H<1>} +PT7 N19 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>} +PT7 C14 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +PT7 C15 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +PT7 C16 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +PT7 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +PT7 C18 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +PT7 C2 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +PT7 C7 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +PT7 C6 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +PT7 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +PT7 C4 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +PT7 C3 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +PT7 CL1 Cl +PT7 H1 H(C[6a]C[6a]2) +PT7 H2 H(C[6a]C[6a]2) +PT7 H3 H(C[6a]C[6a]2) +PT7 H4 H(C[6a]C[6a]2) +PT7 H5 H(C[6a]C[6a]2) +PT7 H6 H(C[6a]C[6a]2) +PT7 H7 H(C[6a]C[6a]2) +PT7 H8 H(C[6a]C[6a]2) +PT7 H9 H(C[6a]C[6a]2) +PT7 H10 H(C[6a]C[6a]2) +PT7 H11 H(C[6a]C[6a]2) +PT7 H12 H(C[6a]C[6a]2) +PT7 H13 H(C[6a]C[6a]2) +PT7 H14 H(C[6a]C[6a]2) +PT7 H15 H(C[6a]C[6a]2) +PT7 H16 H(C[6a]C[6a]2) +PT7 H17 H(C[6a]C[6a]2) +PT7 H18 H(C[6a]C[6a]2) +PT7 H19 H(C[6a]C[6a]N[6a]) +PT7 H20 H(C[6a]C[6a]2) +PT7 H21 H(C[6a]C[6a]2) +PT7 H22 H(C[6a]C[6a]2) +PT7 H23 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +PT7 P1 PT20 SINGLE n 2.28 0.04 2.28 0.04 +PT7 C3 PT20 SINGLE n 2.03 0.08 2.03 0.08 +PT7 PT20 N19 SINGLE n 2.05 0.06 2.05 0.06 +PT7 PT20 CL1 SINGLE n 2.33 0.04 2.33 0.04 +PT7 C22 C23 DOUBLE y 1.377 0.0117 1.377 0.0117 +PT7 C23 C24 SINGLE y 1.387 0.0100 1.387 0.0100 +PT7 C21 C22 SINGLE y 1.376 0.0151 1.376 0.0151 +PT7 C13 C12 DOUBLE y 1.387 0.0100 1.387 0.0100 +PT7 C12 C11 SINGLE y 1.377 0.0117 1.377 0.0117 +PT7 C19 C24 DOUBLE y 1.391 0.0100 1.391 0.0100 +PT7 C8 C13 SINGLE y 1.391 0.0100 1.391 0.0100 +PT7 C20 C21 DOUBLE y 1.387 0.0100 1.387 0.0100 +PT7 C11 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +PT7 C19 C20 SINGLE y 1.391 0.0100 1.391 0.0100 +PT7 P1 C19 SINGLE n 1.833 0.0100 1.833 0.0100 +PT7 P1 C8 SINGLE n 1.833 0.0100 1.833 0.0100 +PT7 C8 C9 DOUBLE y 1.391 0.0100 1.391 0.0100 +PT7 C5 C4 DOUBLE y 1.372 0.0133 1.372 0.0133 +PT7 C6 C5 SINGLE y 1.376 0.0151 1.376 0.0151 +PT7 C10 C9 SINGLE y 1.387 0.0100 1.387 0.0100 +PT7 C4 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +PT7 P1 C25 SINGLE n 1.833 0.0100 1.833 0.0100 +PT7 C25 C30 SINGLE y 1.391 0.0100 1.391 0.0100 +PT7 C25 C26 DOUBLE y 1.391 0.0100 1.391 0.0100 +PT7 C29 C30 DOUBLE y 1.387 0.0100 1.387 0.0100 +PT7 C7 C6 DOUBLE y 1.385 0.0100 1.385 0.0100 +PT7 C26 C27 SINGLE y 1.387 0.0100 1.387 0.0100 +PT7 C28 C29 SINGLE y 1.377 0.0117 1.377 0.0117 +PT7 C27 C28 DOUBLE y 1.376 0.0151 1.376 0.0151 +PT7 C2 C3 DOUBLE y 1.391 0.0200 1.391 0.0200 +PT7 C2 C7 SINGLE y 1.390 0.0141 1.390 0.0141 +PT7 C14 C2 SINGLE n 1.488 0.0100 1.488 0.0100 +PT7 N19 C14 DOUBLE y 1.348 0.0131 1.348 0.0131 +PT7 C14 C15 SINGLE y 1.389 0.0116 1.389 0.0116 +PT7 N19 C18 SINGLE y 1.341 0.0161 1.341 0.0161 +PT7 C15 C16 DOUBLE y 1.380 0.0125 1.380 0.0125 +PT7 C17 C18 DOUBLE y 1.376 0.0147 1.376 0.0147 +PT7 C16 C17 SINGLE y 1.373 0.0140 1.373 0.0140 +PT7 C13 H1 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C12 H2 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C11 H3 SINGLE n 1.085 0.0150 0.944 0.0170 +PT7 C10 H4 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C9 H5 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C26 H6 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C27 H7 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C28 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +PT7 C29 H9 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C30 H10 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C20 H11 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C21 H12 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C22 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +PT7 C23 H14 SINGLE n 1.085 0.0150 0.946 0.0152 +PT7 C24 H15 SINGLE n 1.085 0.0150 0.945 0.0139 +PT7 C15 H16 SINGLE n 1.085 0.0150 0.943 0.0188 +PT7 C16 H17 SINGLE n 1.085 0.0150 0.943 0.0195 +PT7 C17 H18 SINGLE n 1.085 0.0150 0.943 0.0187 +PT7 C18 H19 SINGLE n 1.085 0.0150 0.944 0.0200 +PT7 C7 H20 SINGLE n 1.085 0.0150 0.944 0.0162 +PT7 C6 H21 SINGLE n 1.085 0.0150 0.945 0.0183 +PT7 C5 H22 SINGLE n 1.085 0.0150 0.944 0.0172 +PT7 C4 H23 SINGLE n 1.085 0.0150 0.943 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +PT7 PT20 P1 C19 109.47 5.0 +PT7 PT20 P1 C8 109.47 5.0 +PT7 PT20 P1 C25 109.47 5.0 +PT7 PT20 C3 C4 119.9520 5.0 +PT7 PT20 C3 C2 119.9520 5.0 +PT7 PT20 N19 C14 121.0725 5.0 +PT7 PT20 N19 C18 121.0725 5.0 +PT7 C19 P1 C8 102.441 2.61 +PT7 C19 P1 C25 102.441 2.61 +PT7 C8 P1 C25 102.441 2.61 +PT7 C13 C8 P1 120.817 3.00 +PT7 C13 C8 C9 118.366 1.50 +PT7 P1 C8 C9 120.809 3.00 +PT7 C12 C13 C8 120.548 1.50 +PT7 C12 C13 H1 119.862 1.50 +PT7 C8 C13 H1 119.590 1.50 +PT7 C13 C12 C11 120.294 1.50 +PT7 C13 C12 H2 119.788 1.50 +PT7 C11 C12 H2 119.918 1.50 +PT7 C12 C11 C10 119.950 1.50 +PT7 C12 C11 H3 120.025 1.50 +PT7 C10 C11 H3 120.025 1.50 +PT7 C11 C10 C9 120.294 1.50 +PT7 C11 C10 H4 119.918 1.50 +PT7 C9 C10 H4 119.788 1.50 +PT7 C8 C9 C10 120.548 1.50 +PT7 C8 C9 H5 119.590 1.50 +PT7 C10 C9 H5 119.862 1.50 +PT7 P1 C25 C30 120.817 3.00 +PT7 P1 C25 C26 120.809 3.00 +PT7 C30 C25 C26 118.366 1.50 +PT7 C25 C26 C27 120.548 1.50 +PT7 C25 C26 H6 119.590 1.50 +PT7 C27 C26 H6 119.862 1.50 +PT7 C26 C27 C28 120.294 1.50 +PT7 C26 C27 H7 119.788 1.50 +PT7 C28 C27 H7 119.918 1.50 +PT7 C29 C28 C27 119.950 1.50 +PT7 C29 C28 H8 120.025 1.50 +PT7 C27 C28 H8 120.025 1.50 +PT7 C30 C29 C28 120.294 1.50 +PT7 C30 C29 H9 119.788 1.50 +PT7 C28 C29 H9 119.918 1.50 +PT7 C25 C30 C29 120.548 1.50 +PT7 C25 C30 H10 119.590 1.50 +PT7 C29 C30 H10 119.862 1.50 +PT7 C24 C19 C20 118.374 1.50 +PT7 C24 C19 P1 120.809 3.00 +PT7 C20 C19 P1 120.809 3.00 +PT7 C21 C20 C19 120.548 1.50 +PT7 C21 C20 H11 119.862 1.50 +PT7 C19 C20 H11 119.590 1.50 +PT7 C22 C21 C20 120.294 1.50 +PT7 C22 C21 H12 119.918 1.50 +PT7 C20 C21 H12 119.788 1.50 +PT7 C23 C22 C21 119.950 1.50 +PT7 C23 C22 H13 120.025 1.50 +PT7 C21 C22 H13 120.025 1.50 +PT7 C22 C23 C24 120.294 1.50 +PT7 C22 C23 H14 119.918 1.50 +PT7 C24 C23 H14 119.788 1.50 +PT7 C23 C24 C19 120.548 1.50 +PT7 C23 C24 H15 119.862 1.50 +PT7 C19 C24 H15 119.590 1.50 +PT7 C14 N19 C18 117.855 1.50 +PT7 C2 C14 N19 116.843 1.81 +PT7 C2 C14 C15 121.708 1.50 +PT7 N19 C14 C15 121.448 1.50 +PT7 C14 C15 C16 119.290 1.50 +PT7 C14 C15 H16 120.202 1.50 +PT7 C16 C15 H16 120.508 1.50 +PT7 C15 C16 C17 119.268 1.50 +PT7 C15 C16 H17 120.272 1.50 +PT7 C17 C16 H17 120.459 1.50 +PT7 C18 C17 C16 118.490 1.50 +PT7 C18 C17 H18 120.683 1.50 +PT7 C16 C17 H18 120.818 1.50 +PT7 N19 C18 C17 123.660 1.50 +PT7 N19 C18 H19 117.868 1.86 +PT7 C17 C18 H19 118.470 1.50 +PT7 C3 C2 C7 120.096 2.08 +PT7 C3 C2 C14 119.968 2.25 +PT7 C7 C2 C14 119.936 1.50 +PT7 C6 C7 C2 120.102 1.61 +PT7 C6 C7 H20 119.774 1.50 +PT7 C2 C7 H20 120.124 1.50 +PT7 C5 C6 C7 120.288 1.50 +PT7 C5 C6 H21 119.917 1.50 +PT7 C7 C6 H21 119.795 1.50 +PT7 C4 C5 C6 119.321 1.50 +PT7 C4 C5 H22 120.606 1.50 +PT7 C6 C5 H22 120.072 1.50 +PT7 C5 C4 C3 120.096 2.08 +PT7 C5 C4 H23 119.262 1.50 +PT7 C3 C4 H23 120.641 1.50 +PT7 C4 C3 C2 120.096 3.00 +PT7 P1 PT20 C3 120.0 5.0 +PT7 P1 PT20 N19 90.0 5.0 +PT7 P1 PT20 CL1 120.0 5.0 +PT7 C3 PT20 N19 90.0 5.0 +PT7 C3 PT20 CL1 120.0 5.0 +PT7 N19 PT20 CL1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +PT7 sp2_sp3_1 C13 C8 P1 C19 150.000 20.0 6 +PT7 sp2_sp3_2 C24 C19 P1 C8 150.000 20.0 6 +PT7 sp2_sp3_3 C30 C25 P1 C19 150.000 20.0 6 +PT7 const_0 C27 C28 C29 C30 0.000 0.0 1 +PT7 const_1 C28 C29 C30 C25 0.000 0.0 1 +PT7 const_2 P1 C19 C20 C21 180.000 0.0 1 +PT7 const_3 P1 C19 C24 C23 180.000 0.0 1 +PT7 const_4 C19 C20 C21 C22 0.000 0.0 1 +PT7 const_5 C20 C21 C22 C23 0.000 0.0 1 +PT7 const_6 C21 C22 C23 C24 0.000 0.0 1 +PT7 const_7 C22 C23 C24 C19 0.000 0.0 1 +PT7 const_8 C2 C14 N19 C18 180.000 0.0 1 +PT7 const_9 C17 C18 N19 C14 0.000 0.0 1 +PT7 const_10 C12 C13 C8 P1 180.000 0.0 1 +PT7 const_11 P1 C8 C9 C10 180.000 0.0 1 +PT7 const_12 C2 C14 C15 C16 180.000 0.0 1 +PT7 sp2_sp2_1 N19 C14 C2 C3 180.000 5.0 2 +PT7 const_13 C14 C15 C16 C17 0.000 0.0 1 +PT7 const_14 C15 C16 C17 C18 0.000 0.0 1 +PT7 const_15 C16 C17 C18 N19 0.000 0.0 1 +PT7 const_16 C3 C2 C7 C6 0.000 0.0 1 +PT7 const_17 C7 C2 C3 C4 0.000 0.0 1 +PT7 const_18 C5 C6 C7 C2 0.000 0.0 1 +PT7 const_19 C4 C5 C6 C7 0.000 0.0 1 +PT7 const_20 C3 C4 C5 C6 0.000 0.0 1 +PT7 const_21 C2 C3 C4 C5 0.000 0.0 1 +PT7 const_22 C11 C12 C13 C8 0.000 0.0 1 +PT7 const_23 C10 C11 C12 C13 0.000 0.0 1 +PT7 const_24 C9 C10 C11 C12 0.000 0.0 1 +PT7 const_25 C11 C10 C9 C8 0.000 0.0 1 +PT7 const_26 P1 C25 C30 C29 180.000 0.0 1 +PT7 const_27 P1 C25 C26 C27 180.000 0.0 1 +PT7 const_28 C25 C26 C27 C28 0.000 0.0 1 +PT7 const_29 C26 C27 C28 C29 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +PT7 plan-6 PT20 0.060 +PT7 plan-6 C3 0.060 +PT7 plan-6 C4 0.060 +PT7 plan-6 C2 0.060 +PT7 plan-7 PT20 0.060 +PT7 plan-7 N19 0.060 +PT7 plan-7 C14 0.060 +PT7 plan-7 C18 0.060 +PT7 plan-1 C25 0.020 +PT7 plan-1 C26 0.020 +PT7 plan-1 C27 0.020 +PT7 plan-1 C28 0.020 +PT7 plan-1 C29 0.020 +PT7 plan-1 C30 0.020 +PT7 plan-1 H10 0.020 +PT7 plan-1 H6 0.020 +PT7 plan-1 H7 0.020 +PT7 plan-1 H8 0.020 +PT7 plan-1 H9 0.020 +PT7 plan-1 P1 0.020 +PT7 plan-2 C19 0.020 +PT7 plan-2 C20 0.020 +PT7 plan-2 C21 0.020 +PT7 plan-2 C22 0.020 +PT7 plan-2 C23 0.020 +PT7 plan-2 C24 0.020 +PT7 plan-2 H11 0.020 +PT7 plan-2 H12 0.020 +PT7 plan-2 H13 0.020 +PT7 plan-2 H14 0.020 +PT7 plan-2 H15 0.020 +PT7 plan-2 P1 0.020 +PT7 plan-3 C14 0.020 +PT7 plan-3 C15 0.020 +PT7 plan-3 C16 0.020 +PT7 plan-3 C17 0.020 +PT7 plan-3 C18 0.020 +PT7 plan-3 C2 0.020 +PT7 plan-3 H16 0.020 +PT7 plan-3 H17 0.020 +PT7 plan-3 H18 0.020 +PT7 plan-3 H19 0.020 +PT7 plan-3 N19 0.020 +PT7 plan-4 C10 0.020 +PT7 plan-4 C11 0.020 +PT7 plan-4 C12 0.020 +PT7 plan-4 C13 0.020 +PT7 plan-4 C8 0.020 +PT7 plan-4 C9 0.020 +PT7 plan-4 H1 0.020 +PT7 plan-4 H2 0.020 +PT7 plan-4 H3 0.020 +PT7 plan-4 H4 0.020 +PT7 plan-4 H5 0.020 +PT7 plan-4 P1 0.020 +PT7 plan-5 C14 0.020 +PT7 plan-5 C2 0.020 +PT7 plan-5 C3 0.020 +PT7 plan-5 C4 0.020 +PT7 plan-5 C5 0.020 +PT7 plan-5 C6 0.020 +PT7 plan-5 C7 0.020 +PT7 plan-5 H20 0.020 +PT7 plan-5 H21 0.020 +PT7 plan-5 H22 0.020 +PT7 plan-5 H23 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +PT7 ring-1 C25 YES +PT7 ring-1 C26 YES +PT7 ring-1 C27 YES +PT7 ring-1 C28 YES +PT7 ring-1 C29 YES +PT7 ring-1 C30 YES +PT7 ring-2 C19 YES +PT7 ring-2 C20 YES +PT7 ring-2 C21 YES +PT7 ring-2 C22 YES +PT7 ring-2 C23 YES +PT7 ring-2 C24 YES +PT7 ring-3 N19 YES +PT7 ring-3 C14 YES +PT7 ring-3 C15 YES +PT7 ring-3 C16 YES +PT7 ring-3 C17 YES +PT7 ring-3 C18 YES +PT7 ring-4 C8 YES +PT7 ring-4 C13 YES +PT7 ring-4 C12 YES +PT7 ring-4 C11 YES +PT7 ring-4 C10 YES +PT7 ring-4 C9 YES +PT7 ring-5 C2 YES +PT7 ring-5 C7 YES +PT7 ring-5 C6 YES +PT7 ring-5 C5 YES +PT7 ring-5 C4 YES +PT7 ring-5 C3 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +PT7 acedrg 311 'dictionary generator' +PT7 'acedrg_database' 12 'data source' +PT7 rdkit 2019.09.1 'Chemoinformatics tool' +PT7 servalcat 0.4.95 'optimization tool' +PT7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PT9.cif b/p/PT9.cif index 92f99efc96..5b45355f77 100644 --- a/p/PT9.cif +++ b/p/PT9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PT9 PT9 "[Pt(H2bapbpy)] platinum" NON-POLYMER 42 26 . data_comp_PT9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,49 +20,49 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PT9 PT1 PT1 PT PT 0.00 -5.859 -0.334 11.778 -PT9 C2 C2 C CR16 0 -7.342 2.568 14.411 -PT9 N3 N3 N NRD6 0 -6.485 0.233 9.958 -PT9 N4 N4 N NRD6 0 -4.433 -1.393 10.843 -PT9 C5 C5 C CR6 0 -8.030 1.828 11.878 -PT9 C6 C6 C CR6 0 -7.684 0.716 9.614 -PT9 C7 C7 C CR16 0 -8.236 0.500 8.347 -PT9 C8 C8 C CR16 0 -7.518 -0.244 7.439 -PT9 C9 C9 C CR16 0 -6.284 -0.758 7.796 -PT9 C1 C1 C CR16 0 -6.588 1.709 13.657 -PT9 C3 C3 C CR16 0 -8.488 3.086 13.855 -PT9 C4 C4 C CR16 0 -8.845 2.726 12.580 -PT9 C10 C10 C CR6 0 -5.787 -0.498 9.073 -PT9 C11 C11 C CR6 0 -4.472 -1.011 9.554 -PT9 C12 C12 C CR16 0 -3.341 -1.083 8.743 -PT9 C13 C13 C CR16 0 -2.161 -1.569 9.278 -PT9 C14 C14 C CR16 0 -2.119 -1.957 10.598 -PT9 C15 C15 C CR6 0 -3.287 -1.851 11.359 -PT9 C16 C16 C CR6 0 -4.303 -2.193 13.669 -PT9 C17 C17 C CR16 0 -4.095 -2.819 14.905 -PT9 C18 C18 C CR16 0 -5.100 -2.792 15.839 -PT9 C19 C19 C CR16 0 -6.284 -2.161 15.543 -PT9 C20 C20 C CR16 0 -6.419 -1.586 14.308 -PT9 N1 N1 N NRD6 0 -6.913 1.310 12.414 -PT9 N2 N2 N NH1 0 -8.363 1.457 10.574 -PT9 N5 N5 N NH1 0 -3.301 -2.223 12.698 -PT9 N6 N6 N NRD6 0 -5.456 -1.571 13.369 -PT9 H1 H1 H H 0 -7.078 2.803 15.285 -PT9 H2 H2 H H 0 -9.080 0.856 8.124 -PT9 H3 H3 H H 0 -7.871 -0.405 6.576 -PT9 H4 H4 H H 0 -5.782 -1.268 7.180 -PT9 H5 H5 H H 0 -5.808 1.346 14.042 -PT9 H6 H6 H H 0 -9.028 3.687 14.343 -PT9 H7 H7 H H 0 -9.626 3.071 12.183 -PT9 H8 H8 H H 0 -3.381 -0.817 7.838 -PT9 H9 H9 H H 0 -1.383 -1.631 8.743 -PT9 H10 H10 H H 0 -1.324 -2.287 10.981 -PT9 H11 H11 H H 0 -3.276 -3.247 15.091 -PT9 H12 H12 H H 0 -4.974 -3.204 16.679 -PT9 H13 H13 H H 0 -6.988 -2.131 16.170 -PT9 H14 H14 H H 0 -7.229 -1.148 14.107 -PT9 H16 H16 H H 0 -9.145 1.771 10.296 -PT9 H15 H15 H H 0 -2.532 -2.563 12.983 +PT9 PT1 PT1 PT PT 0.00 -5.868 -0.319 11.842 +PT9 C2 C2 C CR16 0 -7.833 2.354 14.483 +PT9 N3 N3 N NRD6 1 -6.546 0.007 9.963 +PT9 N4 N4 N NRD6 1 -4.362 -1.200 10.823 +PT9 C5 C5 C CR6 0 -8.277 1.508 11.930 +PT9 C6 C6 C CR6 0 -7.734 0.528 9.632 +PT9 C7 C7 C CR16 0 -8.225 0.491 8.323 +PT9 C8 C8 C CR16 0 -7.441 -0.073 7.345 +PT9 C9 C9 C CR16 0 -6.207 -0.603 7.678 +PT9 C1 C1 C CR16 0 -6.898 1.673 13.750 +PT9 C3 C3 C CR16 0 -9.039 2.637 13.893 +PT9 C4 C4 C CR16 0 -9.280 2.214 12.611 +PT9 C10 C10 C CR6 0 -5.787 -0.562 9.009 +PT9 C11 C11 C CR6 0 -4.477 -1.096 9.487 +PT9 C12 C12 C CR16 0 -3.442 -1.495 8.638 +PT9 C13 C13 C CR16 0 -2.269 -1.978 9.189 +PT9 C14 C14 C CR16 0 -2.144 -2.066 10.555 +PT9 C15 C15 C CR6 0 -3.228 -1.678 11.349 +PT9 C16 C16 C CR6 0 -4.018 -1.716 13.778 +PT9 C17 C17 C CR16 0 -3.578 -2.059 15.064 +PT9 C18 C18 C CR16 0 -4.479 -2.046 16.099 +PT9 C19 C19 C CR16 0 -5.788 -1.715 15.850 +PT9 C20 C20 C CR16 0 -6.149 -1.427 14.561 +PT9 N1 N1 N NRD6 1 -7.103 1.201 12.507 +PT9 N2 N2 N NH1 0 -8.525 1.099 10.622 +PT9 N5 N5 N NH1 0 -3.103 -1.768 12.730 +PT9 N6 N6 N NRD6 1 -5.294 -1.384 13.523 +PT9 H1 H1 H H 0 -7.647 2.633 15.365 +PT9 H2 H2 H H 0 -9.063 0.868 8.112 +PT9 H3 H3 H H 0 -7.747 -0.101 6.451 +PT9 H4 H4 H H 0 -5.673 -1.003 7.015 +PT9 H5 H5 H H 0 -6.076 1.467 14.162 +PT9 H6 H6 H H 0 -9.703 3.117 14.363 +PT9 H7 H7 H H 0 -10.100 2.404 12.189 +PT9 H8 H8 H H 0 -3.527 -1.419 7.704 +PT9 H9 H9 H H 0 -1.553 -2.243 8.630 +PT9 H10 H10 H H 0 -1.357 -2.405 10.947 +PT9 H11 H11 H H 0 -2.676 -2.284 15.217 +PT9 H12 H12 H H 0 -4.196 -2.263 16.973 +PT9 H13 H13 H H 0 -6.424 -1.700 16.546 +PT9 H14 H14 H H 0 -7.045 -1.185 14.396 +PT9 H16 H16 H H 0 -9.370 1.204 10.375 +PT9 H15 H15 H H 0 -2.262 -1.849 13.000 loop_ _chem_comp_acedrg.comp_id @@ -122,10 +121,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PT9 N3 PT1 SING n 2.02 0.03 2.02 0.03 -PT9 N4 PT1 SING n 2.02 0.03 2.02 0.03 -PT9 PT1 N1 SING n 2.02 0.03 2.02 0.03 -PT9 PT1 N6 SING n 2.02 0.03 2.02 0.03 +PT9 N3 PT1 SINGLE n 2.02 0.03 2.02 0.03 +PT9 N4 PT1 SINGLE n 2.02 0.03 2.02 0.03 +PT9 PT1 N1 SINGLE n 2.02 0.03 2.02 0.03 +PT9 PT1 N6 SINGLE n 2.02 0.03 2.02 0.03 PT9 C8 C9 DOUBLE y 1.385 0.0100 1.385 0.0100 PT9 C7 C8 SINGLE y 1.377 0.0100 1.377 0.0100 PT9 C9 C10 SINGLE y 1.391 0.0100 1.391 0.0100 @@ -179,82 +178,90 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -PT9 C3 C2 C1 118.605 1.50 -PT9 C3 C2 H1 120.765 1.50 -PT9 C1 C2 H1 120.630 1.50 -PT9 C10 N3 C6 118.860 1.50 -PT9 C11 N4 C15 118.860 1.50 -PT9 N2 C5 C4 121.320 3.00 -PT9 N2 C5 N1 116.605 3.00 -PT9 C4 C5 N1 122.074 1.50 -PT9 C7 C6 N3 122.734 1.50 -PT9 C7 C6 N2 120.347 3.00 -PT9 N3 C6 N2 116.919 3.00 -PT9 C8 C7 C6 118.315 1.50 -PT9 C8 C7 H2 121.094 1.50 -PT9 C6 C7 H2 120.591 1.50 -PT9 C9 C8 C7 119.707 1.50 -PT9 C9 C8 H3 120.335 1.50 -PT9 C7 C8 H3 119.958 1.50 -PT9 C8 C9 C10 118.912 1.50 -PT9 C8 C9 H4 120.647 1.50 -PT9 C10 C9 H4 120.441 1.50 -PT9 N1 C1 C2 123.988 1.50 -PT9 N1 C1 H5 117.663 1.50 -PT9 C2 C1 H5 118.349 1.50 -PT9 C4 C3 C2 119.994 1.50 -PT9 C4 C3 H6 119.721 1.50 -PT9 C2 C3 H6 120.285 1.50 -PT9 C5 C4 C3 118.580 1.50 -PT9 C5 C4 H7 120.458 1.50 -PT9 C3 C4 H7 120.962 1.50 -PT9 C9 C10 C11 121.774 1.50 -PT9 C9 C10 N3 121.472 1.50 -PT9 C11 C10 N3 116.754 1.72 -PT9 C12 C11 C10 121.774 1.50 -PT9 C12 C11 N4 121.472 1.50 -PT9 C10 C11 N4 116.754 1.72 -PT9 C13 C12 C11 118.912 1.50 -PT9 C13 C12 H8 120.647 1.50 -PT9 C11 C12 H8 120.441 1.50 -PT9 C12 C13 C14 119.707 1.50 -PT9 C12 C13 H9 120.335 1.50 -PT9 C14 C13 H9 119.958 1.50 -PT9 C13 C14 C15 118.315 1.50 -PT9 C13 C14 H10 121.094 1.50 -PT9 C15 C14 H10 120.591 1.50 -PT9 C14 C15 N4 122.734 1.50 -PT9 C14 C15 N5 120.347 3.00 -PT9 N4 C15 N5 116.919 3.00 -PT9 N5 C16 N6 116.605 3.00 -PT9 N5 C16 C17 121.320 3.00 -PT9 N6 C16 C17 122.074 1.50 -PT9 C16 C17 C18 118.580 1.50 -PT9 C16 C17 H11 120.458 1.50 -PT9 C18 C17 H11 120.962 1.50 -PT9 C17 C18 C19 119.994 1.50 -PT9 C17 C18 H12 119.721 1.50 -PT9 C19 C18 H12 120.285 1.50 -PT9 C20 C19 C18 118.605 1.50 -PT9 C20 C19 H13 120.630 1.50 -PT9 C18 C19 H13 120.765 1.50 -PT9 N6 C20 C19 123.988 1.50 -PT9 N6 C20 H14 117.663 1.50 -PT9 C19 C20 H14 118.349 1.50 -PT9 C5 N1 C1 116.759 1.50 -PT9 C6 N2 C5 128.923 3.00 -PT9 C6 N2 H16 115.539 3.00 -PT9 C5 N2 H16 115.539 3.00 -PT9 C15 N5 C16 128.923 3.00 -PT9 C15 N5 H15 115.539 3.00 -PT9 C16 N5 H15 115.539 3.00 -PT9 C16 N6 C20 116.759 1.50 -PT9 N3 PT1 N4 90.006 6.276 -PT9 N3 PT1 N6 180.0 5.025 -PT9 N3 PT1 N1 90.006 6.276 -PT9 N4 PT1 N6 90.006 6.276 -PT9 N4 PT1 N1 180.0 5.025 -PT9 N6 PT1 N1 90.006 6.276 +PT9 PT1 N3 C10 120.5700 5.0 +PT9 PT1 N3 C6 120.5700 5.0 +PT9 PT1 N4 C11 120.5700 5.0 +PT9 PT1 N4 C15 120.5700 5.0 +PT9 PT1 N1 C5 121.6205 5.0 +PT9 PT1 N1 C1 121.6205 5.0 +PT9 PT1 N6 C16 121.6205 5.0 +PT9 PT1 N6 C20 121.6205 5.0 +PT9 C3 C2 C1 118.605 1.50 +PT9 C3 C2 H1 120.765 1.50 +PT9 C1 C2 H1 120.630 1.50 +PT9 C10 N3 C6 118.860 1.50 +PT9 C11 N4 C15 118.860 1.50 +PT9 N2 C5 C4 121.320 3.00 +PT9 N2 C5 N1 116.605 3.00 +PT9 C4 C5 N1 122.074 1.50 +PT9 C7 C6 N3 122.734 1.50 +PT9 C7 C6 N2 120.347 3.00 +PT9 N3 C6 N2 116.919 3.00 +PT9 C8 C7 C6 118.315 1.50 +PT9 C8 C7 H2 121.094 1.50 +PT9 C6 C7 H2 120.591 1.50 +PT9 C9 C8 C7 119.707 1.50 +PT9 C9 C8 H3 120.335 1.50 +PT9 C7 C8 H3 119.958 1.50 +PT9 C8 C9 C10 118.912 1.50 +PT9 C8 C9 H4 120.647 1.50 +PT9 C10 C9 H4 120.441 1.50 +PT9 N1 C1 C2 123.988 1.50 +PT9 N1 C1 H5 117.663 1.50 +PT9 C2 C1 H5 118.349 1.50 +PT9 C4 C3 C2 119.994 1.50 +PT9 C4 C3 H6 119.721 1.50 +PT9 C2 C3 H6 120.285 1.50 +PT9 C5 C4 C3 118.580 1.50 +PT9 C5 C4 H7 120.458 1.50 +PT9 C3 C4 H7 120.962 1.50 +PT9 C9 C10 C11 121.774 1.50 +PT9 C9 C10 N3 121.472 1.50 +PT9 C11 C10 N3 116.754 1.72 +PT9 C12 C11 C10 121.774 1.50 +PT9 C12 C11 N4 121.472 1.50 +PT9 C10 C11 N4 116.754 1.72 +PT9 C13 C12 C11 118.912 1.50 +PT9 C13 C12 H8 120.647 1.50 +PT9 C11 C12 H8 120.441 1.50 +PT9 C12 C13 C14 119.707 1.50 +PT9 C12 C13 H9 120.335 1.50 +PT9 C14 C13 H9 119.958 1.50 +PT9 C13 C14 C15 118.315 1.50 +PT9 C13 C14 H10 121.094 1.50 +PT9 C15 C14 H10 120.591 1.50 +PT9 C14 C15 N4 122.734 1.50 +PT9 C14 C15 N5 120.347 3.00 +PT9 N4 C15 N5 116.919 3.00 +PT9 N5 C16 N6 116.605 3.00 +PT9 N5 C16 C17 121.320 3.00 +PT9 N6 C16 C17 122.074 1.50 +PT9 C16 C17 C18 118.580 1.50 +PT9 C16 C17 H11 120.458 1.50 +PT9 C18 C17 H11 120.962 1.50 +PT9 C17 C18 C19 119.994 1.50 +PT9 C17 C18 H12 119.721 1.50 +PT9 C19 C18 H12 120.285 1.50 +PT9 C20 C19 C18 118.605 1.50 +PT9 C20 C19 H13 120.630 1.50 +PT9 C18 C19 H13 120.765 1.50 +PT9 N6 C20 C19 123.988 1.50 +PT9 N6 C20 H14 117.663 1.50 +PT9 C19 C20 H14 118.349 1.50 +PT9 C5 N1 C1 116.759 1.50 +PT9 C6 N2 C5 128.923 3.00 +PT9 C6 N2 H16 115.539 3.00 +PT9 C5 N2 H16 115.539 3.00 +PT9 C15 N5 C16 128.923 3.00 +PT9 C15 N5 H15 115.539 3.00 +PT9 C16 N5 H15 115.539 3.00 +PT9 C16 N6 C20 116.759 1.50 +PT9 N3 PT1 N4 90.01 6.28 +PT9 N3 PT1 N6 180.0 5.03 +PT9 N3 PT1 N1 90.01 6.28 +PT9 N4 PT1 N6 90.01 6.28 +PT9 N4 PT1 N1 180.0 5.03 +PT9 N6 PT1 N1 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -266,114 +273,109 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PT9 const_97 N1 C1 C2 C3 0.000 0.0 1 -PT9 const_100 H5 C1 C2 H1 0.000 0.0 1 -PT9 const_53 C1 C2 C3 C4 0.000 0.0 1 -PT9 const_56 H1 C2 C3 H6 0.000 0.0 1 -PT9 sp2_sp2_69 C9 C10 C11 C12 180.000 5.0 2 -PT9 sp2_sp2_72 N3 C10 C11 N4 180.000 5.0 2 -PT9 const_21 N4 C11 C12 C13 0.000 0.0 1 -PT9 const_24 C10 C11 C12 H8 0.000 0.0 1 -PT9 const_25 C11 C12 C13 C14 0.000 0.0 1 -PT9 const_28 H8 C12 C13 H9 0.000 0.0 1 -PT9 const_29 C12 C13 C14 C15 0.000 0.0 1 -PT9 const_32 H9 C13 C14 H10 0.000 0.0 1 -PT9 const_33 C13 C14 C15 N4 0.000 0.0 1 -PT9 const_36 H10 C14 C15 N5 0.000 0.0 1 -PT9 sp2_sp2_85 C14 C15 N5 C16 180.000 5.0 2 -PT9 sp2_sp2_88 N4 C15 N5 H15 180.000 5.0 2 -PT9 const_93 N6 C16 C17 C18 0.000 0.0 1 -PT9 const_96 N5 C16 C17 H11 0.000 0.0 1 -PT9 sp2_sp2_89 C17 C16 N5 C15 180.000 5.0 2 -PT9 sp2_sp2_92 N6 C16 N5 H15 180.000 5.0 2 -PT9 const_37 C17 C16 N6 C20 0.000 0.0 1 -PT9 const_49 C16 C17 C18 C19 0.000 0.0 1 -PT9 const_52 H11 C17 C18 H12 0.000 0.0 1 -PT9 const_45 C17 C18 C19 C20 0.000 0.0 1 -PT9 const_48 H12 C18 C19 H13 0.000 0.0 1 -PT9 const_sp2_sp2_1 C9 C10 N3 C6 0.000 0.0 1 -PT9 const_73 C7 C6 N3 C10 0.000 0.0 1 -PT9 const_41 C18 C19 C20 N6 0.000 0.0 1 -PT9 const_44 H13 C19 C20 H14 0.000 0.0 1 -PT9 const_39 C19 C20 N6 C16 0.000 0.0 1 -PT9 const_19 C12 C11 N4 C15 0.000 0.0 1 -PT9 const_83 C14 C15 N4 C11 0.000 0.0 1 -PT9 const_61 C3 C4 C5 N1 0.000 0.0 1 -PT9 const_64 H7 C4 C5 N2 0.000 0.0 1 -PT9 const_65 C4 C5 N1 C1 0.000 0.0 1 -PT9 sp2_sp2_79 C4 C5 N2 C6 180.000 5.0 2 -PT9 sp2_sp2_82 N1 C5 N2 H16 180.000 5.0 2 -PT9 sp2_sp2_75 C7 C6 N2 C5 180.000 5.0 2 -PT9 sp2_sp2_78 N3 C6 N2 H16 180.000 5.0 2 -PT9 const_15 N3 C6 C7 C8 0.000 0.0 1 -PT9 const_18 N2 C6 C7 H2 0.000 0.0 1 -PT9 const_11 C6 C7 C8 C9 0.000 0.0 1 -PT9 const_14 H2 C7 C8 H3 0.000 0.0 1 -PT9 const_sp2_sp2_7 C7 C8 C9 C10 0.000 0.0 1 -PT9 const_10 H3 C8 C9 H4 0.000 0.0 1 -PT9 const_sp2_sp2_3 N3 C10 C9 C8 0.000 0.0 1 -PT9 const_sp2_sp2_6 C11 C10 C9 H4 0.000 0.0 1 -PT9 const_67 C2 C1 N1 C5 0.000 0.0 1 -PT9 const_57 C2 C3 C4 C5 0.000 0.0 1 -PT9 const_60 H6 C3 C4 H7 0.000 0.0 1 +PT9 const_0 N1 C1 C2 C3 0.000 0.0 1 +PT9 const_1 C1 C2 C3 C4 0.000 0.0 1 +PT9 sp2_sp2_1 C9 C10 C11 C12 180.000 5.0 2 +PT9 const_2 C10 C11 C12 C13 180.000 0.0 1 +PT9 const_3 C11 C12 C13 C14 0.000 0.0 1 +PT9 const_4 C12 C13 C14 C15 0.000 0.0 1 +PT9 const_5 C13 C14 C15 N5 180.000 0.0 1 +PT9 sp2_sp2_2 C14 C15 N5 C16 180.000 5.0 2 +PT9 const_6 N5 C16 C17 C18 180.000 0.0 1 +PT9 sp2_sp2_3 N6 C16 N5 C15 0.000 5.0 2 +PT9 const_7 N5 C16 N6 C20 180.000 0.0 1 +PT9 const_8 C16 C17 C18 C19 0.000 0.0 1 +PT9 const_9 C17 C18 C19 C20 0.000 0.0 1 +PT9 const_10 C9 C10 N3 C6 0.000 0.0 1 +PT9 const_11 N2 C6 N3 C10 180.000 0.0 1 +PT9 const_12 C18 C19 C20 N6 0.000 0.0 1 +PT9 const_13 C19 C20 N6 C16 0.000 0.0 1 +PT9 const_14 C12 C11 N4 C15 0.000 0.0 1 +PT9 const_15 N5 C15 N4 C11 180.000 0.0 1 +PT9 const_16 C3 C4 C5 N2 180.000 0.0 1 +PT9 const_17 N2 C5 N1 C1 180.000 0.0 1 +PT9 sp2_sp2_4 C4 C5 N2 C6 180.000 5.0 2 +PT9 sp2_sp2_5 C7 C6 N2 C5 180.000 5.0 2 +PT9 const_18 N2 C6 C7 C8 180.000 0.0 1 +PT9 const_19 C6 C7 C8 C9 0.000 0.0 1 +PT9 const_20 C7 C8 C9 C10 0.000 0.0 1 +PT9 const_21 C11 C10 C9 C8 180.000 0.0 1 +PT9 const_22 C2 C1 N1 C5 0.000 0.0 1 +PT9 const_23 C2 C3 C4 C5 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -PT9 plan-1 C1 0.020 -PT9 plan-1 C2 0.020 -PT9 plan-1 C3 0.020 -PT9 plan-1 C4 0.020 -PT9 plan-1 C5 0.020 -PT9 plan-1 H1 0.020 -PT9 plan-1 H5 0.020 -PT9 plan-1 H6 0.020 -PT9 plan-1 H7 0.020 -PT9 plan-1 N1 0.020 -PT9 plan-1 N2 0.020 -PT9 plan-2 C10 0.020 -PT9 plan-2 C11 0.020 -PT9 plan-2 C6 0.020 -PT9 plan-2 C7 0.020 -PT9 plan-2 C8 0.020 -PT9 plan-2 C9 0.020 -PT9 plan-2 H2 0.020 -PT9 plan-2 H3 0.020 -PT9 plan-2 H4 0.020 -PT9 plan-2 N2 0.020 -PT9 plan-2 N3 0.020 -PT9 plan-3 C10 0.020 -PT9 plan-3 C11 0.020 -PT9 plan-3 C12 0.020 -PT9 plan-3 C13 0.020 -PT9 plan-3 C14 0.020 -PT9 plan-3 C15 0.020 -PT9 plan-3 H10 0.020 -PT9 plan-3 H8 0.020 -PT9 plan-3 H9 0.020 -PT9 plan-3 N4 0.020 -PT9 plan-3 N5 0.020 -PT9 plan-4 C16 0.020 -PT9 plan-4 C17 0.020 -PT9 plan-4 C18 0.020 -PT9 plan-4 C19 0.020 -PT9 plan-4 C20 0.020 -PT9 plan-4 H11 0.020 -PT9 plan-4 H12 0.020 -PT9 plan-4 H13 0.020 -PT9 plan-4 H14 0.020 -PT9 plan-4 N5 0.020 -PT9 plan-4 N6 0.020 -PT9 plan-5 C5 0.020 -PT9 plan-5 C6 0.020 -PT9 plan-5 H16 0.020 -PT9 plan-5 N2 0.020 -PT9 plan-6 C15 0.020 -PT9 plan-6 C16 0.020 -PT9 plan-6 H15 0.020 -PT9 plan-6 N5 0.020 +PT9 plan-7 PT1 0.060 +PT9 plan-7 N3 0.060 +PT9 plan-7 C10 0.060 +PT9 plan-7 C6 0.060 +PT9 plan-8 PT1 0.060 +PT9 plan-8 N4 0.060 +PT9 plan-8 C11 0.060 +PT9 plan-8 C15 0.060 +PT9 plan-9 PT1 0.060 +PT9 plan-9 N1 0.060 +PT9 plan-9 C5 0.060 +PT9 plan-9 C1 0.060 +PT9 plan-10 PT1 0.060 +PT9 plan-10 N6 0.060 +PT9 plan-10 C16 0.060 +PT9 plan-10 C20 0.060 +PT9 plan-1 C1 0.020 +PT9 plan-1 C2 0.020 +PT9 plan-1 C3 0.020 +PT9 plan-1 C4 0.020 +PT9 plan-1 C5 0.020 +PT9 plan-1 H1 0.020 +PT9 plan-1 H5 0.020 +PT9 plan-1 H6 0.020 +PT9 plan-1 H7 0.020 +PT9 plan-1 N1 0.020 +PT9 plan-1 N2 0.020 +PT9 plan-2 C10 0.020 +PT9 plan-2 C11 0.020 +PT9 plan-2 C6 0.020 +PT9 plan-2 C7 0.020 +PT9 plan-2 C8 0.020 +PT9 plan-2 C9 0.020 +PT9 plan-2 H2 0.020 +PT9 plan-2 H3 0.020 +PT9 plan-2 H4 0.020 +PT9 plan-2 N2 0.020 +PT9 plan-2 N3 0.020 +PT9 plan-3 C10 0.020 +PT9 plan-3 C11 0.020 +PT9 plan-3 C12 0.020 +PT9 plan-3 C13 0.020 +PT9 plan-3 C14 0.020 +PT9 plan-3 C15 0.020 +PT9 plan-3 H10 0.020 +PT9 plan-3 H8 0.020 +PT9 plan-3 H9 0.020 +PT9 plan-3 N4 0.020 +PT9 plan-3 N5 0.020 +PT9 plan-4 C16 0.020 +PT9 plan-4 C17 0.020 +PT9 plan-4 C18 0.020 +PT9 plan-4 C19 0.020 +PT9 plan-4 C20 0.020 +PT9 plan-4 H11 0.020 +PT9 plan-4 H12 0.020 +PT9 plan-4 H13 0.020 +PT9 plan-4 H14 0.020 +PT9 plan-4 N5 0.020 +PT9 plan-4 N6 0.020 +PT9 plan-5 C5 0.020 +PT9 plan-5 C6 0.020 +PT9 plan-5 H16 0.020 +PT9 plan-5 N2 0.020 +PT9 plan-6 C15 0.020 +PT9 plan-6 C16 0.020 +PT9 plan-6 H15 0.020 +PT9 plan-6 N5 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -410,14 +412,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PT9 acedrg 290 "dictionary generator" -PT9 acedrg_database 12 "data source" -PT9 rdkit 2019.09.1 "Chemoinformatics tool" -PT9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PT9 servalcat 0.4.62 'optimization tool' +PT9 acedrg 311 'dictionary generator' +PT9 'acedrg_database' 12 'data source' +PT9 rdkit 2019.09.1 'Chemoinformatics tool' +PT9 servalcat 0.4.93 'optimization tool' +PT9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PTE.cif b/p/PTE.cif index 62e882d721..a9f042d690 100644 --- a/p/PTE.cif +++ b/p/PTE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PTE PTE "TUNGSTOPTERIN COFACTOR" NON-POLYMER 77 50 . data_comp_PTE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,85 +20,85 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTE W1 W1 W W 1.00 17.577 0.397 -20.936 -PTE MG1 MG1 MG MG 2.00 20.383 5.153 -26.326 -PTE C1 C1 C CH2 0 20.087 1.354 -25.751 -PTE C2 C2 C CH1 0 20.716 0.229 -24.942 -PTE C3 C3 C CR6 0 20.134 0.166 -23.547 -PTE S3 S3 S SH1 0 18.628 -0.724 -23.333 -PTE C4 C4 C CR6 0 20.783 0.735 -22.533 -PTE S4 S4 S S1 -1 19.958 1.543 -21.312 -PTE C5 C5 C CH1 0 22.316 0.670 -22.458 -PTE N6 N6 N NR16 0 22.893 1.981 -22.157 -PTE C7 C7 C CR66 0 24.160 2.363 -22.571 -PTE C8 C8 C CR6 0 24.777 3.573 -22.082 -PTE O8 O8 O O 0 24.279 4.345 -21.270 -PTE N9 N9 N NR16 0 26.047 3.830 -22.588 -PTE C10 C10 C CR6 0 26.658 3.006 -23.491 -PTE N10 N10 N NH2 0 27.872 3.341 -23.918 -PTE N11 N11 N NRD6 0 26.091 1.888 -23.953 -PTE C12 C12 C CR66 0 24.848 1.574 -23.512 -PTE N13 N13 N NR16 0 24.300 0.428 -24.000 -PTE C14 C14 C CH1 0 22.910 0.054 -23.769 -PTE O2 O2 O O2 0 22.142 0.452 -24.922 -PTE C21 C21 C CH2 0 18.745 6.002 -22.887 -PTE C22 C22 C CH1 0 17.398 5.935 -22.177 -PTE C23 C23 C CR6 0 17.130 4.557 -21.613 -PTE S23 S23 S SH1 0 17.889 4.134 -20.079 -PTE C24 C24 C CR6 0 16.267 3.703 -22.283 -PTE S24 S24 S SH1 0 16.494 1.955 -22.251 -PTE C25 C25 C CH1 0 15.082 4.231 -23.077 -PTE N26 N26 N NR16 0 15.064 3.711 -24.445 -PTE C27 C27 C CR66 0 14.463 4.387 -25.496 -PTE C28 C28 C CR6 0 14.252 3.755 -26.776 -PTE O28 O28 O O 0 14.546 2.596 -27.052 -PTE N29 N29 N NR16 0 13.643 4.558 -27.735 -PTE C30 C30 C CR6 0 13.286 5.853 -27.486 -PTE N30 N30 N NH2 0 12.713 6.541 -28.471 -PTE N31 N31 N NRD6 0 13.485 6.449 -26.307 -PTE C32 C32 C CR66 0 14.081 5.732 -25.324 -PTE N33 N33 N NR16 0 14.268 6.366 -24.133 -PTE C34 C34 C CH1 0 15.058 5.795 -23.049 -PTE O22 O22 O O2 0 16.392 6.338 -23.130 -PTE P1 P1 P P 0 20.310 2.548 -28.121 -PTE O1P O1P O OP -1 21.151 3.694 -27.565 -PTE O2P O2P O OP -1 20.834 2.071 -29.465 -PTE O3P O3P O O 0 18.816 2.830 -28.188 -PTE O4P O4P O O2 0 20.514 1.279 -27.131 -PTE P2 P2 P P 0 20.089 7.643 -24.503 -PTE O5P O5P O OP -1 19.567 6.953 -25.759 -PTE O6P O6P O OP -1 20.104 9.155 -24.654 -PTE O7P O7P O O 0 21.434 7.122 -24.017 -PTE O8P O8P O O2 0 19.014 7.357 -23.321 -PTE O1G O1G O OH2 0 18.477 4.439 -26.146 -PTE O2G O2G O OH2 0 21.408 4.587 -24.791 -PTE H11 H11 H H 0 20.350 2.215 -25.364 -PTE H12 H12 H H 0 19.109 1.283 -25.697 -PTE H2 H2 H H 0 20.532 -0.626 -25.414 -PTE H3 H3 H HSH1 0 17.689 0.035 -23.457 -PTE H5 H5 H H 0 22.557 0.054 -21.720 -PTE H6 H6 H H 0 22.449 2.537 -21.656 -PTE H9 H9 H H 0 26.468 4.553 -22.315 -PTE H101 H101 H H 0 28.292 2.832 -24.497 -PTE H102 H102 H H 0 28.263 4.071 -23.625 -PTE H13 H13 H H 0 24.801 -0.089 -24.514 -PTE H14 H14 H H 0 22.878 -0.933 -23.695 -PTE H211 H211 H H 0 18.731 5.397 -23.658 -PTE H212 H212 H H 0 19.449 5.698 -22.275 -PTE H22 H22 H H 0 17.415 6.592 -21.431 -PTE H23 H23 H HSH1 0 17.033 3.848 -19.269 -PTE H24 H24 H HSH1 0 15.412 1.408 -22.244 -PTE H25 H25 H H 0 14.259 3.921 -22.620 -PTE H26 H26 H H 0 15.394 2.922 -24.607 -PTE H29 H29 H H 0 13.485 4.215 -28.530 -PTE H301 H301 H H 0 12.471 7.375 -28.343 -PTE H302 H302 H H 0 12.572 6.167 -29.253 -PTE H33 H33 H H 0 13.928 7.176 -24.034 -PTE H34 H34 H H 0 14.648 6.089 -22.197 -PTE HO11 HO11 H H 0 17.935 5.099 -26.018 -PTE HO12 HO12 H H 0 18.410 3.915 -25.465 -PTE HO21 HO21 H H 0 20.893 4.216 -24.208 -PTE HO22 HO22 H H 0 21.989 3.998 -25.035 +PTE W1 W1 W W 1.00 18.960 -1.166 -20.002 +PTE MG1 MG1 MG MG 2.00 20.221 4.907 -26.339 +PTE C1 C1 C CH2 0 19.849 1.253 -25.861 +PTE C2 C2 C CH1 0 20.581 0.362 -24.853 +PTE C3 C3 C CR6 0 20.058 0.440 -23.424 +PTE S3 S3 S SH1 0 18.332 0.108 -23.151 +PTE C4 C4 C CR6 0 20.865 0.725 -22.399 +PTE S4 S4 S S1 -1 20.288 0.992 -20.843 +PTE C5 C5 C CH1 0 22.397 0.764 -22.512 +PTE N6 N6 N NR16 0 22.941 2.072 -22.143 +PTE C7 C7 C CR66 0 24.182 2.506 -22.579 +PTE C8 C8 C CR6 0 24.827 3.652 -21.986 +PTE O8 O8 O O 0 24.384 4.312 -21.051 +PTE N9 N9 N NR16 0 26.069 3.973 -22.526 +PTE C10 C10 C CR6 0 26.621 3.271 -23.560 +PTE N10 N10 N NH2 0 27.809 3.662 -24.014 +PTE N11 N11 N NRD6 0 26.022 2.220 -24.127 +PTE C12 C12 C CR66 0 24.813 1.838 -23.646 +PTE N13 N13 N NR16 0 24.228 0.768 -24.253 +PTE C14 C14 C CH1 0 22.890 0.291 -23.916 +PTE O2 O2 O O2 0 21.974 0.730 -24.936 +PTE C21 C21 C CH2 0 18.818 5.842 -23.072 +PTE C22 C22 C CH1 0 17.503 5.815 -22.291 +PTE C23 C23 C CR6 0 17.171 4.451 -21.710 +PTE S23 S23 S SH1 0 18.220 3.817 -20.422 +PTE C24 C24 C CR6 0 16.066 3.737 -22.168 +PTE S24 S24 S SH1 0 15.731 2.075 -21.674 +PTE C25 C25 C CH1 0 15.011 4.333 -23.084 +PTE N26 N26 N NR16 0 15.046 3.746 -24.425 +PTE C27 C27 C CR66 0 14.535 4.410 -25.530 +PTE C28 C28 C CR6 0 14.341 3.737 -26.791 +PTE O28 O28 O O 0 14.574 2.552 -27.006 +PTE N29 N29 N NR16 0 13.817 4.532 -27.806 +PTE C30 C30 C CR6 0 13.529 5.856 -27.626 +PTE N30 N30 N NH2 0 13.038 6.531 -28.662 +PTE N31 N31 N NRD6 0 13.717 6.490 -26.466 +PTE C32 C32 C CR66 0 14.208 5.778 -25.423 +PTE N33 N33 N NR16 0 14.407 6.457 -24.259 +PTE C34 C34 C CH1 0 15.130 5.887 -23.129 +PTE O22 O22 O O2 0 16.507 6.301 -23.216 +PTE P1 P1 P P 0 20.479 2.545 -28.122 +PTE O1P O1P O OP -1 21.358 3.611 -27.480 +PTE O2P O2P O OP -1 21.045 2.059 -29.447 +PTE O3P O3P O O 0 19.021 2.969 -28.256 +PTE O4P O4P O O2 0 20.530 1.250 -27.145 +PTE P2 P2 P P 0 20.155 7.417 -24.765 +PTE O5P O5P O OP -1 19.538 6.829 -26.027 +PTE O6P O6P O OP -1 20.311 8.926 -24.855 +PTE O7P O7P O O 0 21.458 6.740 -24.357 +PTE O8P O8P O O2 0 19.084 7.178 -23.568 +PTE O1G O1G O OH2 0 18.150 5.074 -26.380 +PTE O2G O2G O OH2 0 21.769 3.986 -25.307 +PTE H11 H11 H H 0 19.802 2.166 -25.505 +PTE H12 H12 H H 0 18.931 0.926 -25.976 +PTE H2 H2 H H 0 20.483 -0.576 -25.167 +PTE H3 H3 H HSH1 0 17.870 0.160 -22.017 +PTE H5 H5 H H 0 22.747 0.100 -21.864 +PTE H6 H6 H H 0 22.477 2.602 -21.631 +PTE H9 H9 H H 0 26.508 4.658 -22.191 +PTE H101 H101 H H 0 28.191 3.233 -24.678 +PTE H102 H102 H H 0 28.221 4.349 -23.653 +PTE H13 H13 H H 0 24.684 0.344 -24.881 +PTE H14 H14 H H 0 22.919 -0.699 -23.922 +PTE H211 H211 H H 0 18.761 5.209 -23.818 +PTE H212 H212 H H 0 19.550 5.555 -22.486 +PTE H22 H22 H H 0 17.586 6.465 -21.544 +PTE H23 H23 H HSH1 0 17.987 2.721 -19.925 +PTE H24 H24 H HSH1 0 14.743 1.494 -22.108 +PTE H25 H25 H H 0 14.126 4.131 -22.687 +PTE H26 H26 H H 0 15.395 2.957 -24.541 +PTE H29 H29 H H 0 13.673 4.165 -28.593 +PTE H301 H301 H H 0 12.842 7.384 -28.580 +PTE H302 H302 H H 0 12.907 6.133 -29.433 +PTE H33 H33 H H 0 14.079 7.275 -24.191 +PTE H34 H34 H H 0 14.738 6.261 -22.301 +PTE HO11 HO11 H H 0 17.797 4.293 -26.275 +PTE HO12 HO12 H H 0 17.900 5.368 -27.152 +PTE HO21 HO21 H H 0 21.505 3.785 -24.510 +PTE HO22 HO22 H H 0 22.431 4.533 -25.230 loop_ _chem_comp_tree.comp_id @@ -283,16 +282,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTE S4 W1 SING n 2.67 0.2 2.67 0.2 -PTE O1P MG1 SING n 2.04 0.04 2.04 0.04 -PTE O5P MG1 SING n 2.04 0.04 2.04 0.04 -PTE MG1 O1G SING n 2.04 0.04 2.04 0.04 -PTE MG1 O2G SING n 1.93 0.01 1.93 0.01 +PTE S4 W1 SINGLE n 2.67 0.2 2.67 0.2 +PTE O1P MG1 SINGLE n 2.07 0.06 2.07 0.06 +PTE O5P MG1 SINGLE n 2.07 0.06 2.07 0.06 +PTE MG1 O1G SINGLE n 2.07 0.06 2.07 0.06 +PTE MG1 O2G SINGLE n 2.07 0.06 2.07 0.06 PTE C1 C2 SINGLE n 1.520 0.0171 1.520 0.0171 PTE C1 O4P SINGLE n 1.443 0.0200 1.443 0.0200 PTE C2 C3 SINGLE n 1.502 0.0152 1.502 0.0152 PTE C2 O2 SINGLE n 1.434 0.0121 1.434 0.0121 -PTE C3 S3 SINGLE n 1.759 0.0136 1.759 0.0136 +PTE C3 S3 SINGLE n 1.774 0.0105 1.774 0.0105 PTE C3 C4 DOUBLE n 1.325 0.0101 1.325 0.0101 PTE C4 S4 SINGLE n 1.672 0.0199 1.672 0.0199 PTE C4 C5 SINGLE n 1.508 0.0200 1.508 0.0200 @@ -314,9 +313,9 @@ PTE C21 C22 SINGLE n 1.520 0.0171 1.520 0.0171 PTE C21 O8P SINGLE n 1.443 0.0200 1.443 0.0200 PTE C22 C23 SINGLE n 1.502 0.0152 1.502 0.0152 PTE C22 O22 SINGLE n 1.434 0.0121 1.434 0.0121 -PTE C23 S23 SINGLE n 1.759 0.0136 1.759 0.0136 +PTE C23 S23 SINGLE n 1.774 0.0105 1.774 0.0105 PTE C23 C24 DOUBLE n 1.362 0.0200 1.362 0.0200 -PTE C24 S24 SINGLE n 1.759 0.0136 1.759 0.0136 +PTE C24 S24 SINGLE n 1.762 0.0144 1.762 0.0144 PTE C24 C25 SINGLE n 1.513 0.0106 1.513 0.0106 PTE C25 N26 SINGLE n 1.458 0.0103 1.458 0.0103 PTE C25 C34 SINGLE n 1.539 0.0166 1.539 0.0166 @@ -343,7 +342,7 @@ PTE P2 O8P SINGLE n 1.620 0.0143 1.620 0.0143 PTE C1 H11 SINGLE n 1.092 0.0100 0.982 0.0167 PTE C1 H12 SINGLE n 1.092 0.0100 0.982 0.0167 PTE C2 H2 SINGLE n 1.092 0.0100 0.994 0.0111 -PTE S3 H3 SINGLE n 1.338 0.0100 1.213 0.0200 +PTE S3 H3 SINGLE n 1.345 0.0041 1.226 0.0200 PTE C5 H5 SINGLE n 1.092 0.0100 0.991 0.0141 PTE N6 H6 SINGLE n 1.013 0.0120 0.870 0.0100 PTE N9 H9 SINGLE n 1.013 0.0120 0.880 0.0100 @@ -354,8 +353,8 @@ PTE C14 H14 SINGLE n 1.092 0.0100 0.989 0.0184 PTE C21 H211 SINGLE n 1.092 0.0100 0.982 0.0167 PTE C21 H212 SINGLE n 1.092 0.0100 0.982 0.0167 PTE C22 H22 SINGLE n 1.092 0.0100 0.994 0.0111 -PTE S23 H23 SINGLE n 1.338 0.0100 1.213 0.0200 -PTE S24 H24 SINGLE n 1.338 0.0100 1.213 0.0200 +PTE S23 H23 SINGLE n 1.345 0.0041 1.226 0.0200 +PTE S24 H24 SINGLE n 1.345 0.0041 1.226 0.0200 PTE C25 H25 SINGLE n 1.092 0.0100 0.991 0.0141 PTE N26 H26 SINGLE n 1.013 0.0120 0.870 0.0100 PTE N29 H29 SINGLE n 1.013 0.0120 0.880 0.0100 @@ -394,10 +393,10 @@ PTE C1 C2 H2 107.605 3.00 PTE C3 C2 O2 111.839 3.00 PTE C3 C2 H2 108.669 3.00 PTE O2 C2 H2 108.723 2.29 -PTE C2 C3 S3 118.182 3.00 -PTE C2 C3 C4 121.352 3.00 -PTE S3 C3 C4 120.466 3.00 -PTE C3 S3 H3 109.471 3.00 +PTE C2 C3 S3 118.055 3.00 +PTE C2 C3 C4 121.421 3.00 +PTE S3 C3 C4 120.524 3.00 +PTE C3 S3 H3 120.000 3.00 PTE C3 C4 S4 120.880 3.00 PTE C3 C4 C5 119.687 3.00 PTE S4 C4 C5 119.433 3.00 @@ -451,14 +450,14 @@ PTE C21 C22 H22 107.605 3.00 PTE C23 C22 O22 111.839 3.00 PTE C23 C22 H22 108.669 3.00 PTE O22 C22 H22 108.723 2.29 -PTE C22 C23 S23 118.182 3.00 -PTE C22 C23 C24 121.352 3.00 -PTE S23 C23 C24 120.466 3.00 -PTE C23 S23 H23 109.471 3.00 -PTE C23 C24 S24 120.305 3.00 -PTE C23 C24 C25 121.673 3.00 -PTE S24 C24 C25 118.021 3.00 -PTE C24 S24 H24 109.471 3.00 +PTE C22 C23 S23 118.055 3.00 +PTE C22 C23 C24 121.421 3.00 +PTE S23 C23 C24 120.524 3.00 +PTE C23 S23 H23 120.000 3.00 +PTE C23 C24 S24 120.298 3.00 +PTE C23 C24 C25 121.677 3.00 +PTE S24 C24 C25 118.025 3.00 +PTE C24 S24 H24 120.000 3.00 PTE C24 C25 N26 110.830 2.93 PTE C24 C25 C34 109.988 3.00 PTE C24 C25 H25 107.512 1.50 @@ -513,12 +512,12 @@ PTE O7P P2 O8P 105.737 3.00 PTE C21 O8P P2 119.085 2.00 PTE HO11 O1G HO12 107.391 3.00 PTE HO21 O2G HO22 107.391 3.00 -PTE O5P MG1 O1G 88.557 6.325 -PTE O5P MG1 O1P 160.098 9.373 -PTE O5P MG1 O2G 98.518 7.456 -PTE O1G MG1 O1P 88.557 6.325 -PTE O1G MG1 O2G 98.518 7.456 -PTE O1P MG1 O2G 98.518 7.456 +PTE O1P MG1 O5P 142.8 5.0 +PTE O1P MG1 O1G 130.26 5.0 +PTE O1P MG1 O2G 65.86 5.0 +PTE O5P MG1 O1G 65.86 5.0 +PTE O5P MG1 O2G 130.26 5.0 +PTE O1G MG1 O2G 136.32 5.0 loop_ _chem_comp_tor.comp_id @@ -530,62 +529,49 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PTE sp3_sp3_25 O4P C1 C2 C3 180.000 10.0 3 -PTE sp3_sp3_34 C2 C1 O4P P1 180.000 10.0 3 -PTE const_sp2_sp2_9 N11 C10 N9 C8 0.000 0.0 1 -PTE const_12 N10 C10 N9 H9 0.000 0.0 1 -PTE sp2_sp2_65 N9 C10 N10 H101 180.000 5.0 2 -PTE sp2_sp2_68 N11 C10 N10 H102 180.000 5.0 2 -PTE const_13 N9 C10 N11 C12 0.000 0.0 1 -PTE const_15 C7 C12 N11 C10 0.000 0.0 1 -PTE sp2_sp2_25 C7 C12 N13 C14 0.000 5.0 1 -PTE sp2_sp2_28 N11 C12 N13 H13 0.000 5.0 1 -PTE sp2_sp3_7 C12 N13 C14 C5 0.000 20.0 6 -PTE sp3_sp3_10 C5 C14 O2 C2 60.000 10.0 3 -PTE sp3_sp3_40 O8P C21 C22 C23 180.000 10.0 3 -PTE sp3_sp3_49 C22 C21 O8P P2 180.000 10.0 3 -PTE sp3_sp3_38 C1 C2 O2 C14 60.000 10.0 3 -PTE sp2_sp3_17 S3 C3 C2 C1 -60.000 20.0 6 -PTE sp2_sp3_29 S23 C23 C22 C21 -60.000 20.0 6 -PTE sp3_sp3_53 C21 C22 O22 C34 60.000 10.0 3 -PTE sp2_sp2_33 C22 C23 C24 C25 0.000 5.0 1 -PTE sp2_sp2_36 S23 C23 C24 S24 0.000 5.0 1 -PTE sp2_sp3_35 S24 C24 C25 N26 -60.000 20.0 6 -PTE sp2_sp3_38 C27 N26 C25 C24 120.000 20.0 6 -PTE sp3_sp3_14 C24 C25 C34 N33 60.000 10.0 3 -PTE sp2_sp2_37 C32 C27 N26 C25 0.000 5.0 1 -PTE sp2_sp2_40 C28 C27 N26 H26 0.000 5.0 1 -PTE const_49 C32 C27 C28 N29 0.000 0.0 1 -PTE const_52 N26 C27 C28 O28 0.000 0.0 1 -PTE const_41 N26 C27 C32 N33 0.000 0.0 1 -PTE const_44 C28 C27 C32 N31 0.000 0.0 1 -PTE const_53 C27 C28 N29 C30 0.000 0.0 1 -PTE const_56 O28 C28 N29 H29 0.000 0.0 1 -PTE sp2_sp2_29 C2 C3 C4 C5 0.000 5.0 1 -PTE sp2_sp2_32 S3 C3 C4 S4 0.000 5.0 1 -PTE const_57 N31 C30 N29 C28 0.000 0.0 1 -PTE const_60 N30 C30 N29 H29 0.000 0.0 1 -PTE sp2_sp2_69 N29 C30 N30 H301 180.000 5.0 2 -PTE sp2_sp2_72 N31 C30 N30 H302 180.000 5.0 2 -PTE const_61 N29 C30 N31 C32 0.000 0.0 1 -PTE const_63 C27 C32 N31 C30 0.000 0.0 1 -PTE sp2_sp2_45 C27 C32 N33 C34 0.000 5.0 1 -PTE sp2_sp2_48 N31 C32 N33 H33 0.000 5.0 1 -PTE sp2_sp3_43 C32 N33 C34 C25 0.000 20.0 6 -PTE sp3_sp3_22 C25 C34 O22 C22 60.000 10.0 3 -PTE sp3_sp3_56 C1 O4P P1 O1P -60.000 10.0 3 -PTE sp3_sp3_59 C21 O8P P2 O5P -60.000 10.0 3 -PTE sp2_sp3_23 S4 C4 C5 N6 -60.000 20.0 6 -PTE sp3_sp3_2 N13 C14 C5 C4 60.000 10.0 3 -PTE sp2_sp3_2 C7 N6 C5 C4 120.000 20.0 6 -PTE sp2_sp2_17 C12 C7 N6 C5 0.000 5.0 1 -PTE sp2_sp2_20 C8 C7 N6 H6 0.000 5.0 1 -PTE const_21 N11 C12 C7 C8 0.000 0.0 1 -PTE const_24 N13 C12 C7 N6 0.000 0.0 1 -PTE const_sp2_sp2_1 C12 C7 C8 N9 0.000 0.0 1 -PTE const_sp2_sp2_4 N6 C7 C8 O8 0.000 0.0 1 -PTE const_sp2_sp2_5 C7 C8 N9 C10 0.000 0.0 1 -PTE const_sp2_sp2_8 O8 C8 N9 H9 0.000 0.0 1 +PTE sp3_sp3_1 O4P C1 C2 C3 180.000 10.0 3 +PTE sp3_sp3_2 C2 C1 O4P P1 180.000 10.0 3 +PTE const_0 N10 C10 N9 C8 180.000 0.0 1 +PTE sp2_sp2_1 N9 C10 N10 H101 180.000 5.0 2 +PTE const_1 N10 C10 N11 C12 180.000 0.0 1 +PTE const_2 C7 C12 N11 C10 0.000 0.0 1 +PTE sp2_sp2_2 C7 C12 N13 C14 0.000 5.0 1 +PTE sp2_sp3_1 C12 N13 C14 C5 0.000 20.0 6 +PTE sp3_sp3_3 C5 C14 O2 C2 60.000 10.0 3 +PTE sp3_sp3_4 O8P C21 C22 C23 180.000 10.0 3 +PTE sp3_sp3_5 C22 C21 O8P P2 180.000 10.0 3 +PTE sp3_sp3_6 C1 C2 O2 C14 60.000 10.0 3 +PTE sp2_sp3_2 S3 C3 C2 C1 -60.000 20.0 6 +PTE sp2_sp3_3 S23 C23 C22 C21 -60.000 20.0 6 +PTE sp3_sp3_7 C21 C22 O22 C34 60.000 10.0 3 +PTE sp2_sp2_3 C22 C23 S23 H23 180.000 5.0 2 +PTE sp2_sp2_4 S23 C23 C24 S24 0.000 5.0 1 +PTE sp2_sp2_5 C23 C24 S24 H24 180.000 5.0 2 +PTE sp2_sp3_4 S24 C24 C25 N26 -60.000 20.0 6 +PTE sp2_sp3_5 C27 N26 C25 C24 120.000 20.0 6 +PTE sp3_sp3_8 C24 C25 C34 N33 60.000 10.0 3 +PTE sp2_sp2_6 C28 C27 N26 C25 180.000 5.0 1 +PTE const_3 N26 C27 C28 O28 0.000 0.0 1 +PTE const_4 N26 C27 C32 N31 180.000 0.0 1 +PTE const_5 O28 C28 N29 C30 180.000 0.0 1 +PTE sp2_sp2_7 C2 C3 S3 H3 180.000 5.0 2 +PTE sp2_sp2_8 S3 C3 C4 S4 0.000 5.0 1 +PTE const_6 N30 C30 N29 C28 180.000 0.0 1 +PTE sp2_sp2_9 N29 C30 N30 H301 180.000 5.0 2 +PTE const_7 N30 C30 N31 C32 180.000 0.0 1 +PTE const_8 C27 C32 N31 C30 0.000 0.0 1 +PTE sp2_sp2_10 C27 C32 N33 C34 0.000 5.0 1 +PTE sp2_sp3_6 C32 N33 C34 C25 0.000 20.0 6 +PTE sp3_sp3_9 C25 C34 O22 C22 60.000 10.0 3 +PTE sp3_sp3_10 C1 O4P P1 O1P -60.000 10.0 3 +PTE sp3_sp3_11 C21 O8P P2 O5P -60.000 10.0 3 +PTE sp2_sp3_7 S4 C4 C5 N6 -60.000 20.0 6 +PTE sp3_sp3_12 N13 C14 C5 C4 60.000 10.0 3 +PTE sp2_sp3_8 C7 N6 C5 C4 120.000 20.0 6 +PTE sp2_sp2_11 C8 C7 N6 C5 180.000 5.0 1 +PTE const_9 N11 C12 C7 N6 180.000 0.0 1 +PTE const_10 N6 C7 C8 O8 0.000 0.0 1 +PTE const_11 O8 C8 N9 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -719,14 +705,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PTE acedrg 290 "dictionary generator" -PTE acedrg_database 12 "data source" -PTE rdkit 2019.09.1 "Chemoinformatics tool" -PTE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PTE servalcat 0.4.62 'optimization tool' +PTE acedrg 311 'dictionary generator' +PTE 'acedrg_database' 12 'data source' +PTE rdkit 2019.09.1 'Chemoinformatics tool' +PTE servalcat 0.4.93 'optimization tool' +PTE metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PTN.cif b/p/PTN.cif index 8d1a4bf33b..b4310e57cc 100644 --- a/p/PTN.cif +++ b/p/PTN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PTN PTN "PLATINUM TRIAMINE ION" NON-POLYMER 12 3 . data_comp_PTN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,19 +20,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTN PT PT PT PT 0.00 -10.488 -14.963 32.408 -PTN N1 N1 N N33 0 -9.702 -15.262 30.571 -PTN N2 N2 N N33 0 -11.273 -14.666 34.245 -PTN N3 N3 N N33 0 -8.653 -14.504 33.118 -PTN H11 H11 H H 0 -10.350 -15.363 29.958 -PTN H12 H12 H H 0 -9.190 -16.000 30.558 -PTN H13 H13 H H 0 -9.192 -14.566 30.324 -PTN H21 H21 H H 0 -12.171 -14.669 34.214 -PTN H22 H22 H H 0 -11.010 -13.876 34.582 -PTN H23 H23 H H 0 -11.013 -15.310 34.814 -PTN H31 H31 H H 0 -8.714 -14.015 33.869 -PTN H32 H32 H H 0 -8.186 -14.030 32.515 -PTN H33 H33 H H 0 -8.187 -15.247 33.308 +PTN PT PT PT PT 0.00 -10.514 -14.736 32.411 +PTN N1 N1 N N33 1 -9.503 -14.708 30.663 +PTN N2 N2 N N33 1 -11.527 -14.764 34.159 +PTN N3 N3 N N33 1 -8.804 -14.326 33.405 +PTN H11 H11 H H 0 -10.069 -14.697 29.966 +PTN H12 H12 H H 0 -8.980 -15.434 30.584 +PTN H13 H13 H H 0 -8.979 -13.981 30.607 +PTN H21 H21 H H 0 -12.413 -14.781 34.015 +PTN H22 H22 H H 0 -11.339 -14.037 34.650 +PTN H23 H23 H H 0 -11.310 -15.489 34.643 +PTN H31 H31 H H 0 -8.980 -13.986 34.218 +PTN H32 H32 H H 0 -8.308 -13.728 32.956 +PTN H33 H33 H H 0 -8.312 -15.069 33.516 loop_ _chem_comp_tree.comp_id @@ -82,9 +81,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTN PT N1 SING n 2.02 0.03 2.02 0.03 -PTN PT N2 SING n 2.02 0.03 2.02 0.03 -PTN PT N3 SING n 2.02 0.03 2.02 0.03 +PTN PT N1 SINGLE n 2.02 0.03 2.02 0.03 +PTN PT N2 SINGLE n 2.02 0.03 2.02 0.03 +PTN PT N3 SINGLE n 2.02 0.03 2.02 0.03 PTN N1 H11 SINGLE n 1.018 0.0520 0.898 0.0200 PTN N1 H12 SINGLE n 1.018 0.0520 0.898 0.0200 PTN N1 H13 SINGLE n 1.018 0.0520 0.898 0.0200 @@ -120,23 +119,17 @@ PTN H22 N2 H23 107.512 3.00 PTN H31 N3 H32 107.512 3.00 PTN H31 N3 H33 107.512 3.00 PTN H32 N3 H33 107.512 3.00 -PTN N1 PT N3 90.006 6.276 -PTN N1 PT N2 180.0 5.025 -PTN N3 PT N2 90.006 6.276 +PTN N1 PT N2 180.0 5.03 +PTN N1 PT N3 90.01 6.28 +PTN N2 PT N3 90.01 6.28 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PTN acedrg 289 "dictionary generator" -PTN acedrg_database 12 "data source" -PTN rdkit 2019.09.1 "Chemoinformatics tool" -PTN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PTN servalcat 0.4.62 'optimization tool' +PTN acedrg 311 'dictionary generator' +PTN 'acedrg_database' 12 'data source' +PTN rdkit 2019.09.1 'Chemoinformatics tool' +PTN servalcat 0.4.93 'optimization tool' +PTN metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PTT.cif b/p/PTT.cif index 49c1159abd..0b435e8389 100644 --- a/p/PTT.cif +++ b/p/PTT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PTT PTT TUNGSTOPTERIN NON-POLYMER 73 50 . data_comp_PTT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PTT W1 W1 W W 5.00 53.962 28.021 89.604 -PTT MG1 MG1 MG MG 2.00 55.634 31.350 93.983 -PTT C1 C1 C CH2 0 52.798 27.111 94.629 -PTT C2 C2 C CH1 0 51.744 27.596 93.615 -PTT C3 C3 C CR6 0 52.198 27.872 92.188 -PTT S3 S3 S S1 -1 53.345 26.953 91.364 -PTT C4 C4 C CR6 0 51.650 28.875 91.486 -PTT S4 S4 S S1 -1 52.439 29.401 90.102 -PTT C5 C5 C CH1 0 50.318 29.516 91.905 -PTT N6 N6 N NR16 0 50.148 30.812 91.248 -PTT C7 C7 C CR66 0 50.382 32.014 91.883 -PTT C8 C8 C CR6 0 50.518 33.233 91.172 -PTT O8 O8 O O 0 50.448 33.264 89.826 -PTT N9 N9 N NRD6 0 50.731 34.373 91.840 -PTT C10 C10 C CR6 0 50.804 34.332 93.194 -PTT N10 N10 N NH2 0 51.019 35.488 93.842 -PTT N11 N11 N NRD6 0 50.672 33.212 93.933 -PTT C12 C12 C CR66 0 50.458 32.047 93.280 -PTT N13 N13 N NR16 0 50.327 30.921 94.034 -PTT C14 C14 C CH1 0 50.164 29.585 93.464 -PTT O2 O2 O O2 0 51.124 28.776 94.172 -PTT C21 C21 C CH2 0 58.265 30.428 91.641 -PTT C22 C22 C CH1 0 58.204 29.043 90.977 -PTT C23 C23 C CR6 0 56.861 28.426 90.618 -PTT S23 S23 S S1 -1 55.370 29.197 90.714 -PTT C24 C24 C CR6 0 56.814 27.160 90.189 -PTT S24 S24 S S1 -1 55.577 26.699 89.159 -PTT C25 C25 C CH1 0 57.848 26.116 90.627 -PTT N26 N26 N NR16 0 57.117 25.063 91.332 -PTT C27 C27 C CR66 0 57.394 24.663 92.622 -PTT C28 C28 C CR6 0 56.527 23.740 93.314 -PTT O28 O28 O O 0 55.497 23.255 92.856 -PTT N29 N29 N NR16 0 56.924 23.418 94.607 -PTT C30 C30 C CR6 0 58.058 23.929 95.173 -PTT N30 N30 N NH2 0 58.354 23.556 96.415 -PTT N31 N31 N NRD6 0 58.873 24.772 94.534 -PTT C32 C32 C CR66 0 58.541 25.149 93.274 -PTT N33 N33 N NR16 0 59.397 26.006 92.651 -PTT C34 C34 C CH1 0 59.065 26.718 91.420 -PTT O22 O22 O O2 0 58.869 28.087 91.830 -PTT P1 P1 P P 0 54.433 29.091 95.415 -PTT P2 P2 P P 0 58.514 31.686 93.976 -PTT CA1 CA1 C CH3 0 51.665 33.152 89.084 -PTT O1P O1P O OP -1 54.110 29.979 94.221 -PTT O2P O2P O O 0 54.539 29.882 96.709 -PTT O3P O3P O OP -1 55.651 28.203 95.182 -PTT O4P O4P O O2 0 53.146 28.121 95.617 -PTT O5P O5P O OP -1 57.291 32.563 93.741 -PTT O6P O6P O O 0 58.610 31.201 95.414 -PTT O7P O7P O OP -1 59.809 32.335 93.498 -PTT O8P O8P O O2 0 58.277 30.347 93.089 -PTT OX1 OX1 O O -1 54.340 28.909 88.192 -PTT H1 H1 H H 0 53.604 26.830 94.149 -PTT HC2 HC2 H H 0 52.442 26.320 95.088 -PTT H2 H2 H H 0 51.055 26.883 93.550 -PTT H5 H5 H H 0 49.595 28.918 91.585 -PTT HN6 HN6 H H 0 49.958 30.835 90.399 -PTT H101 H101 H H 0 51.071 35.498 94.719 -PTT H102 H102 H H 0 51.109 36.236 93.389 -PTT H13 H13 H H 0 50.357 31.005 94.914 -PTT H14 H14 H H 0 49.257 29.270 93.703 -PTT H21 H21 H H 0 57.500 30.965 91.346 -PTT HC1 HC1 H H 0 59.078 30.884 91.333 -PTT H22 H22 H H 0 58.709 29.120 90.124 -PTT H25 H25 H H 0 58.228 25.718 89.802 -PTT H26 H26 H H 0 56.443 24.680 90.937 -PTT H29 H29 H H 0 56.425 22.862 95.073 -PTT H301 H301 H H 0 59.077 23.865 96.807 -PTT H302 H302 H H 0 57.832 23.002 96.852 -PTT H33 H33 H H 0 60.168 26.182 93.045 -PTT H34 H34 H H 0 59.862 26.683 90.836 -PTT HA11 HA11 H H 0 52.254 33.888 89.316 -PTT HA12 HA12 H H 0 51.467 33.183 88.133 -PTT HA13 HA13 H H 0 52.098 32.311 89.297 -PTT HX1 HX1 H H 0 53.659 28.903 87.657 +PTT W1 W1 W W 5.00 53.964 27.912 88.732 +PTT MG1 MG1 MG MG 2.00 54.922 29.326 96.156 +PTT C1 C1 C CH2 0 52.536 27.755 93.752 +PTT C2 C2 C CH1 0 51.534 27.853 92.600 +PTT C3 C3 C CR6 0 52.160 28.141 91.244 +PTT S3 S3 S S1 -1 53.343 27.133 90.610 +PTT C4 C4 C CR6 0 51.754 29.174 90.476 +PTT S4 S4 S S1 -1 52.387 29.344 88.934 +PTT C5 C5 C CH1 0 50.725 30.204 90.951 +PTT N6 N6 N NR16 0 51.368 31.458 91.348 +PTT C7 C7 C CR66 0 50.814 32.321 92.287 +PTT C8 C8 C CR6 0 51.341 33.609 92.545 +PTT O8 O8 O O 0 52.419 34.030 91.841 +PTT N9 N9 N NRD6 0 50.755 34.397 93.462 +PTT C10 C10 C CR6 0 49.673 33.928 94.134 +PTT N10 N10 N NH2 0 49.110 34.732 95.050 +PTT N11 N11 N NRD6 0 49.125 32.711 93.945 +PTT C12 C12 C CR66 0 49.685 31.908 93.011 +PTT N13 N13 N NR16 0 49.146 30.671 92.838 +PTT C14 C14 C CH1 0 49.824 29.626 92.085 +PTT O2 O2 O O2 0 50.596 28.861 93.028 +PTT C21 C21 C CH2 0 56.857 29.340 92.620 +PTT C22 C22 C CH1 0 57.493 29.115 91.249 +PTT C23 C23 C CR6 0 56.532 28.452 90.277 +PTT S23 S23 S S1 -1 55.284 29.340 89.603 +PTT C24 C24 C CR6 0 56.671 27.169 89.915 +PTT S24 S24 S S1 -1 55.615 26.542 88.775 +PTT C25 C25 C CH1 0 57.756 26.273 90.507 +PTT N26 N26 N NR16 0 57.252 25.512 91.652 +PTT C27 C27 C CR66 0 58.071 25.092 92.693 +PTT C28 C28 C CR6 0 57.589 24.202 93.721 +PTT O28 O28 O O 0 56.457 23.733 93.780 +PTT N29 N29 N NR16 0 58.526 23.863 94.692 +PTT C30 C30 C CR6 0 59.805 24.347 94.678 +PTT N30 N30 N NH2 0 60.624 23.968 95.655 +PTT N31 N31 N NRD6 0 60.258 25.176 93.734 +PTT C32 C32 C CR66 0 59.408 25.535 92.741 +PTT N33 N33 N NR16 0 59.890 26.400 91.807 +PTT C34 C34 C CH1 0 59.021 27.109 90.877 +PTT O22 O22 O O2 0 58.703 28.369 91.499 +PTT P1 P1 P P 0 52.638 27.403 96.390 +PTT P2 P2 P P 0 56.997 30.964 94.723 +PTT CA1 CA1 C CH3 0 52.979 35.326 92.077 +PTT O1P O1P O OP -1 52.959 28.872 96.642 +PTT O2P O2P O O 0 51.651 26.846 97.404 +PTT O3P O3P O OP -1 53.882 26.533 96.257 +PTT O4P O4P O O2 0 51.862 27.343 94.965 +PTT O5P O5P O OP -1 56.889 29.798 95.700 +PTT O6P O6P O O 0 58.014 32.002 95.172 +PTT O7P O7P O OP -1 55.649 31.589 94.378 +PTT O8P O8P O O2 0 57.596 30.352 93.343 +PTT OX1 OX1 O O -1 54.419 28.513 87.197 +PTT H1 H1 H H 0 52.964 28.629 93.883 +PTT HC2 HC2 H H 0 53.235 27.105 93.524 +PTT H2 H2 H H 0 51.061 26.982 92.527 +PTT H5 H5 H H 0 50.124 30.399 90.187 +PTT HN6 HN6 H H 0 52.126 31.685 90.986 +PTT H101 H101 H H 0 48.409 34.460 95.503 +PTT H102 H102 H H 0 49.443 35.532 95.197 +PTT H13 H13 H H 0 48.355 30.504 93.196 +PTT H14 H14 H H 0 49.135 29.041 91.684 +PTT H21 H21 H H 0 56.862 28.496 93.121 +PTT HC1 HC1 H H 0 55.924 29.623 92.508 +PTT H22 H22 H H 0 57.731 30.001 90.869 +PTT H25 H25 H H 0 58.034 25.626 89.809 +PTT H26 H26 H H 0 56.407 25.307 91.692 +PTT H29 H29 H H 0 58.281 23.319 95.339 +PTT H301 H301 H H 0 61.452 24.261 95.675 +PTT H302 H302 H H 0 60.346 23.424 96.286 +PTT H33 H33 H H 0 60.763 26.530 91.766 +PTT H34 H34 H H 0 59.539 27.285 90.053 +PTT HA11 HA11 H H 0 52.312 36.007 91.890 +PTT HA12 HA12 H H 0 53.744 35.456 91.493 +PTT HA13 HA13 H H 0 53.264 35.394 93.002 +PTT HX1 HX1 H H 0 53.739 28.484 86.662 loop_ _chem_comp_tree.comp_id @@ -279,13 +278,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PTT S3 W1 SING n 2.14 0.04 2.14 0.04 -PTT S4 W1 SING n 2.14 0.04 2.14 0.04 -PTT W1 S23 SING n 2.14 0.04 2.14 0.04 -PTT W1 S24 SING n 2.14 0.04 2.14 0.04 -PTT W1 OX1 SING n 1.71 0.04 1.71 0.04 -PTT MG1 O1P SING n 2.07 0.04 2.07 0.04 -PTT MG1 O5P SING n 2.07 0.04 2.07 0.04 +PTT S3 W1 SINGLE n 2.14 0.04 2.14 0.04 +PTT S4 W1 SINGLE n 2.14 0.04 2.14 0.04 +PTT W1 S23 SINGLE n 2.14 0.04 2.14 0.04 +PTT W1 S24 SINGLE n 2.14 0.04 2.14 0.04 +PTT W1 OX1 SINGLE n 1.71 0.04 1.71 0.04 +PTT MG1 O1P SINGLE n 2.07 0.04 2.07 0.04 +PTT MG1 O5P SINGLE n 2.07 0.04 2.07 0.04 PTT C1 C2 SINGLE n 1.520 0.0171 1.520 0.0171 PTT C1 O4P SINGLE n 1.443 0.0200 1.443 0.0200 PTT C2 C3 SINGLE n 1.513 0.0100 1.513 0.0100 @@ -530,62 +529,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -PTT sp3_sp3_25 O4P C1 C2 C3 180.000 10.0 3 -PTT sp3_sp3_34 C2 C1 O4P P1 180.000 10.0 3 -PTT sp3_sp3_41 HA11 CA1 O8 C8 -60.000 20.0 3 -PTT const_sp2_sp2_7 N11 C10 N9 C8 0.000 0.0 1 -PTT sp2_sp2_63 N9 C10 N10 H101 180.000 5.0 2 -PTT sp2_sp2_66 N11 C10 N10 H102 180.000 5.0 2 -PTT const_sp2_sp2_9 N9 C10 N11 C12 0.000 0.0 1 -PTT const_11 C7 C12 N11 C10 0.000 0.0 1 -PTT sp2_sp2_21 C7 C12 N13 C14 0.000 5.0 1 -PTT sp2_sp2_24 N11 C12 N13 H13 0.000 5.0 1 -PTT sp2_sp3_7 C12 N13 C14 C5 0.000 20.0 6 -PTT sp3_sp3_10 C5 C14 O2 C2 60.000 10.0 3 -PTT sp3_sp3_44 O8P C21 C22 C23 180.000 10.0 3 -PTT sp3_sp3_53 C22 C21 O8P P2 180.000 10.0 3 -PTT sp3_sp3_38 C1 C2 O2 C14 60.000 10.0 3 -PTT sp2_sp3_17 S3 C3 C2 C1 -60.000 20.0 6 -PTT sp2_sp3_29 S23 C23 C22 C21 -60.000 20.0 6 -PTT sp3_sp3_57 C21 C22 O22 C34 60.000 10.0 3 -PTT sp2_sp2_29 C22 C23 C24 C25 0.000 5.0 1 -PTT sp2_sp2_32 S23 C23 C24 S24 0.000 5.0 1 -PTT sp2_sp3_35 S24 C24 C25 N26 -60.000 20.0 6 -PTT sp2_sp3_38 C27 N26 C25 C24 120.000 20.0 6 -PTT sp3_sp3_14 C24 C25 C34 N33 60.000 10.0 3 -PTT sp2_sp2_33 C32 C27 N26 C25 0.000 5.0 1 -PTT sp2_sp2_36 C28 C27 N26 H26 0.000 5.0 1 -PTT const_45 C32 C27 C28 N29 0.000 0.0 1 -PTT const_48 N26 C27 C28 O28 0.000 0.0 1 -PTT const_37 N26 C27 C32 N33 0.000 0.0 1 -PTT const_40 C28 C27 C32 N31 0.000 0.0 1 -PTT const_49 C27 C28 N29 C30 0.000 0.0 1 -PTT const_52 O28 C28 N29 H29 0.000 0.0 1 -PTT sp2_sp2_25 C2 C3 C4 C5 0.000 5.0 1 -PTT sp2_sp2_28 S3 C3 C4 S4 0.000 5.0 1 -PTT const_53 N31 C30 N29 C28 0.000 0.0 1 -PTT const_56 N30 C30 N29 H29 0.000 0.0 1 -PTT sp2_sp2_67 N29 C30 N30 H301 180.000 5.0 2 -PTT sp2_sp2_70 N31 C30 N30 H302 180.000 5.0 2 -PTT const_57 N29 C30 N31 C32 0.000 0.0 1 -PTT const_59 C27 C32 N31 C30 0.000 0.0 1 -PTT sp2_sp2_41 C27 C32 N33 C34 0.000 5.0 1 -PTT sp2_sp2_44 N31 C32 N33 H33 0.000 5.0 1 -PTT sp2_sp3_43 C32 N33 C34 C25 0.000 20.0 6 -PTT sp3_sp3_22 C25 C34 O22 C22 60.000 10.0 3 -PTT sp3_sp3_60 C1 O4P P1 O1P -60.000 10.0 3 -PTT sp3_sp3_63 C21 O8P P2 O5P -60.000 10.0 3 -PTT sp2_sp3_23 S4 C4 C5 N6 -60.000 20.0 6 -PTT sp3_sp3_2 N13 C14 C5 C4 60.000 10.0 3 -PTT sp2_sp3_2 C7 N6 C5 C4 120.000 20.0 6 -PTT sp2_sp2_13 C12 C7 N6 C5 0.000 5.0 1 -PTT sp2_sp2_16 C8 C7 N6 HN6 0.000 5.0 1 -PTT const_17 N11 C12 C7 C8 0.000 0.0 1 -PTT const_20 N13 C12 C7 N6 0.000 0.0 1 -PTT const_sp2_sp2_1 C12 C7 C8 N9 0.000 0.0 1 -PTT const_sp2_sp2_4 N6 C7 C8 O8 0.000 0.0 1 -PTT sp2_sp2_61 C7 C8 O8 CA1 180.000 5.0 2 -PTT const_sp2_sp2_5 C7 C8 N9 C10 0.000 0.0 1 +PTT sp3_sp3_1 O4P C1 C2 C3 180.000 10.0 3 +PTT sp3_sp3_2 C2 C1 O4P P1 180.000 10.0 3 +PTT sp2_sp3_1 HA11 CA1 O8 C8 -60.000 20.0 3 +PTT const_0 N10 C10 N9 C8 180.000 0.0 1 +PTT sp2_sp2_1 N9 C10 N10 H101 180.000 5.0 2 +PTT const_1 N10 C10 N11 C12 180.000 0.0 1 +PTT const_2 C7 C12 N11 C10 0.000 0.0 1 +PTT sp2_sp2_2 C7 C12 N13 C14 0.000 5.0 1 +PTT sp2_sp3_2 C12 N13 C14 C5 0.000 20.0 6 +PTT sp3_sp3_3 C5 C14 O2 C2 60.000 10.0 3 +PTT sp3_sp3_4 O8P C21 C22 C23 180.000 10.0 3 +PTT sp3_sp3_5 C22 C21 O8P P2 180.000 10.0 3 +PTT sp3_sp3_6 C1 C2 O2 C14 60.000 10.0 3 +PTT sp2_sp3_3 S3 C3 C2 C1 -60.000 20.0 6 +PTT sp2_sp3_4 S23 C23 C22 C21 -60.000 20.0 6 +PTT sp3_sp3_7 C21 C22 O22 C34 60.000 10.0 3 +PTT sp2_sp2_3 S23 C23 C24 S24 0.000 5.0 1 +PTT sp2_sp3_5 S24 C24 C25 N26 -60.000 20.0 6 +PTT sp2_sp3_6 C27 N26 C25 C24 120.000 20.0 6 +PTT sp3_sp3_8 C24 C25 C34 N33 60.000 10.0 3 +PTT sp2_sp2_4 C28 C27 N26 C25 180.000 5.0 1 +PTT const_3 N26 C27 C28 O28 0.000 0.0 1 +PTT const_4 N26 C27 C32 N31 180.000 0.0 1 +PTT const_5 O28 C28 N29 C30 180.000 0.0 1 +PTT sp2_sp2_5 S3 C3 C4 S4 0.000 5.0 1 +PTT const_6 N30 C30 N29 C28 180.000 0.0 1 +PTT sp2_sp2_6 N29 C30 N30 H301 180.000 5.0 2 +PTT const_7 N30 C30 N31 C32 180.000 0.0 1 +PTT const_8 C27 C32 N31 C30 0.000 0.0 1 +PTT sp2_sp2_7 C27 C32 N33 C34 0.000 5.0 1 +PTT sp2_sp3_7 C32 N33 C34 C25 0.000 20.0 6 +PTT sp3_sp3_9 C25 C34 O22 C22 60.000 10.0 3 +PTT sp3_sp3_10 C1 O4P P1 O1P -60.000 10.0 3 +PTT sp3_sp3_11 C21 O8P P2 O5P -60.000 10.0 3 +PTT sp2_sp3_8 S4 C4 C5 N6 -60.000 20.0 6 +PTT sp3_sp3_12 N13 C14 C5 C4 60.000 10.0 3 +PTT sp2_sp3_9 C7 N6 C5 C4 120.000 20.0 6 +PTT sp2_sp2_8 C8 C7 N6 C5 180.000 5.0 1 +PTT const_9 N11 C12 C7 N6 180.000 0.0 1 +PTT const_10 N6 C7 C8 O8 0.000 0.0 1 +PTT sp2_sp2_9 C7 C8 O8 CA1 180.000 5.0 2 +PTT const_11 O8 C8 N9 C10 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -718,14 +703,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PTT acedrg 290 "dictionary generator" -PTT acedrg_database 12 "data source" -PTT rdkit 2019.09.1 "Chemoinformatics tool" -PTT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PTT servalcat 0.4.62 'optimization tool' +PTT acedrg 311 'dictionary generator' +PTT 'acedrg_database' 12 'data source' +PTT rdkit 2019.09.1 'Chemoinformatics tool' +PTT servalcat 0.4.93 'optimization tool' +PTT metalCoord 0.1.63 'metal coordination analysis' diff --git a/p/PW9.cif b/p/PW9.cif index 4efe63fd63..7391c131a6 100644 --- a/p/PW9.cif +++ b/p/PW9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level PW9 PW9 "Trilacunary Keggin" NON-POLYMER 35 35 . data_comp_PW9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,50 +20,50 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -PW9 W1 W1 W W 11.00 -0.925 21.520 18.352 -PW9 W1E W1E W W 11.00 -2.938 16.670 20.625 -PW9 W2 W2 W W 10.00 -2.997 21.631 20.703 -PW9 W3 W3 W W 11.00 -0.029 20.642 21.270 -PW9 W3E W3E W W 11.00 -1.230 16.577 18.681 -PW9 W4 W4 W W 10.00 -3.901 19.435 21.733 -PW9 W5 W5 W W 11.00 -0.918 18.482 22.280 -PW9 W5E W5E W W 11.00 -0.129 19.238 17.433 -PW9 W6 W6 W W 11.00 0.757 18.396 20.365 -PW9 O1 O1 O O -2 -1.466 21.584 21.529 -PW9 O10 O10 O O -2 -3.092 23.263 21.299 -PW9 O11 O11 O O -2 0.879 21.929 22.009 -PW9 O12 O12 O O -2 -0.275 23.114 18.096 -PW9 O13 O13 O O -2 -0.791 17.874 23.905 -PW9 O14 O14 O O -2 -4.777 19.176 23.214 -PW9 O15 O15 O O -2 -0.179 19.949 22.862 -PW9 O16 O16 O O -2 -5.484 19.540 21.018 -PW9 O17 O17 O O -2 1.496 19.855 20.965 -PW9 O18 O18 O O -2 -1.952 21.911 17.002 -PW9 O1E O1E O O -2 -2.368 16.100 17.453 -PW9 O2 O2 O O -2 -2.489 19.100 22.692 -PW9 O20 O20 O O -2 0.315 20.918 17.284 -PW9 O21 O21 O O 0 -3.148 19.947 20.232 -PW9 O22 O22 O OP -1 -0.769 19.175 20.686 -PW9 O23 O23 O O -2 0.612 17.710 21.960 -PW9 O2E O2E O O -2 -1.043 19.298 15.953 -PW9 O3 O3 O O -2 -3.915 21.140 22.102 -PW9 O4 O4 O OP -1 -1.492 19.860 18.347 -PW9 O5 O5 O O -2 2.355 17.710 20.310 -PW9 O7 O7 O O -2 -4.449 22.048 19.838 -PW9 O8 O8 O O -2 -2.228 22.220 19.262 -PW9 O8E O8E O O -2 -4.318 16.198 19.676 -PW9 O9 O9 O O -2 0.090 21.503 19.765 -PW9 O9E O9E O O -2 -1.940 15.478 19.834 -PW9 P1 P1 P P 0 -1.931 19.178 19.665 -PW9 O11E O11E O O -2 -0.296 15.233 18.090 -PW9 O12E O12E O O -2 -3.468 15.413 21.704 -PW9 O13E O13E O O -2 1.210 18.865 16.387 -PW9 O15E O15E O O -2 -0.593 17.565 17.404 -PW9 O17E O17E O O -2 0.163 16.919 19.667 -PW9 O18E O18E O O -2 -4.086 17.752 21.349 -PW9 O19E O19E O OP -1 -2.374 17.730 19.345 -PW9 O20E O20E O O -2 -1.769 17.025 21.864 -PW9 O23E O23E O O -2 0.993 18.919 18.724 +PW9 W2 W2 W W 10.00 -3.006 21.633 20.680 +PW9 W3 W3 W W 11.00 -0.186 20.735 21.182 +PW9 W1 W1 W W 11.00 -1.071 21.531 18.430 +PW9 W5 W5 W W 11.00 -1.110 18.437 22.277 +PW9 W4 W4 W W 10.00 -3.929 19.331 21.776 +PW9 W6 W6 W W 11.00 0.650 18.342 20.218 +PW9 W3E W3E W W 11.00 -1.251 16.618 18.664 +PW9 W5E W5E W W 11.00 -0.233 19.139 17.466 +PW9 W1E W1E W W 11.00 -3.010 16.711 20.726 +PW9 O1 O1 O O -2 -1.572 21.670 21.671 +PW9 O10 O10 O O -1 -3.212 23.247 21.294 +PW9 O11 O11 O O -1 0.762 21.984 21.937 +PW9 O12 O12 O O -1 -0.426 23.102 18.049 +PW9 O13 O13 O O -1 -0.897 17.857 23.904 +PW9 O14 O14 O O -1 -4.855 19.161 23.240 +PW9 O15 O15 O O -2 -0.280 19.904 22.707 +PW9 O16 O16 O O -1 -5.484 19.441 21.003 +PW9 O17 O17 O O -2 1.267 19.825 20.886 +PW9 O18 O18 O O -1 -2.145 21.833 17.094 +PW9 O1E O1E O O -1 -2.457 16.187 17.485 +PW9 O2 O2 O O -2 -2.579 19.164 22.865 +PW9 O20 O20 O O -2 0.098 20.842 17.343 +PW9 O21 O21 O O 0 -3.166 19.927 20.317 +PW9 O22 O22 O OP -1 -0.800 19.168 20.725 +PW9 O23 O23 O O -2 0.453 17.795 21.858 +PW9 O2E O2E O O -1 -1.228 19.220 16.040 +PW9 O3 O3 O O -2 -3.927 21.050 22.034 +PW9 O4 O4 O OP -1 -1.530 19.841 18.412 +PW9 O5 O5 O O -1 2.263 17.689 20.210 +PW9 O7 O7 O O -1 -4.476 21.958 19.807 +PW9 O8 O8 O O -2 -2.315 22.386 19.280 +PW9 O8E O8E O O -1 -4.378 16.284 19.739 +PW9 O9 O9 O O -2 0.130 21.581 19.692 +PW9 O9E O9E O O -2 -2.016 15.592 19.841 +PW9 P1 P1 P P 0 -1.963 19.162 19.728 +PW9 O11E O11E O O -1 -0.404 15.221 18.066 +PW9 O12E O12E O O -1 -3.529 15.386 21.726 +PW9 O13E O13E O O -1 1.063 18.854 16.340 +PW9 O15E O15E O O -2 -0.586 17.451 17.298 +PW9 O17E O17E O O -2 0.147 16.759 19.695 +PW9 O18E O18E O O -2 -4.225 17.640 21.540 +PW9 O19E O19E O OP -1 -2.389 17.709 19.427 +PW9 O20E O20E O O -2 -1.768 16.860 21.940 +PW9 O23E O23E O O -2 1.041 18.975 18.643 loop_ _chem_comp_acedrg.comp_id @@ -116,60 +115,60 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -PW9 O1 W2 SING n 1.74 0.03 1.74 0.03 -PW9 O1 W3 SING n 1.74 0.03 1.74 0.03 -PW9 O10 W2 SING n 1.74 0.03 1.74 0.03 -PW9 O11 W3 SING n 1.74 0.03 1.74 0.03 -PW9 O12 W1 SING n 1.74 0.03 1.74 0.03 -PW9 O13 W5 SING n 1.74 0.03 1.74 0.03 -PW9 O14 W4 SING n 1.74 0.03 1.74 0.03 -PW9 O15 W3 SING n 1.74 0.03 1.74 0.03 -PW9 O15 W5 SING n 1.74 0.03 1.74 0.03 -PW9 O16 W4 SING n 1.74 0.03 1.74 0.03 -PW9 O17 W3 SING n 1.74 0.03 1.74 0.03 -PW9 O17 W6 SING n 1.74 0.03 1.74 0.03 -PW9 O18 W1 SING n 1.74 0.03 1.74 0.03 -PW9 O1E W3E SING n 1.74 0.03 1.74 0.03 -PW9 O2 W4 SING n 1.74 0.03 1.74 0.03 -PW9 O2 W5 SING n 1.74 0.03 1.74 0.03 -PW9 O20 W1 SING n 1.74 0.03 1.74 0.03 -PW9 O20 W5E SING n 1.74 0.03 1.74 0.03 -PW9 O21 W2 SING n 1.74 0.03 1.74 0.03 -PW9 O21 W4 SING n 1.74 0.03 1.74 0.03 -PW9 O22 W3 SING n 1.74 0.03 1.74 0.03 -PW9 O22 W5 SING n 1.74 0.03 1.74 0.03 -PW9 O22 W6 SING n 1.74 0.03 1.74 0.03 -PW9 O23 W5 SING n 1.74 0.03 1.74 0.03 -PW9 O23 W6 SING n 1.74 0.03 1.74 0.03 -PW9 O2E W5E SING n 1.74 0.03 1.74 0.03 -PW9 O3 W2 SING n 1.74 0.03 1.74 0.03 -PW9 O3 W4 SING n 1.74 0.03 1.74 0.03 -PW9 O4 W1 SING n 1.74 0.03 1.74 0.03 -PW9 O4 W5E SING n 1.74 0.03 1.74 0.03 -PW9 O5 W6 SING n 1.74 0.03 1.74 0.03 -PW9 O7 W2 SING n 1.74 0.03 1.74 0.03 -PW9 O8 W1 SING n 1.74 0.03 1.74 0.03 -PW9 O8 W2 SING n 1.74 0.03 1.74 0.03 -PW9 O8E W1E SING n 1.74 0.03 1.74 0.03 -PW9 O9 W1 SING n 1.74 0.03 1.74 0.03 -PW9 O9 W3 SING n 1.74 0.03 1.74 0.03 -PW9 O9E W1E SING n 1.74 0.03 1.74 0.03 -PW9 O9E W3E SING n 1.74 0.03 1.74 0.03 -PW9 W1E O12E SING n 1.74 0.03 1.74 0.03 -PW9 W1E O18E SING n 1.74 0.03 1.74 0.03 -PW9 W1E O19E SING n 1.74 0.03 1.74 0.03 -PW9 W1E O20E SING n 1.74 0.03 1.74 0.03 -PW9 W3E O11E SING n 1.74 0.03 1.74 0.03 -PW9 W3E O15E SING n 1.74 0.03 1.74 0.03 -PW9 W3E O17E SING n 1.74 0.03 1.74 0.03 -PW9 W3E O19E SING n 1.74 0.03 1.74 0.03 -PW9 W4 O18E SING n 1.74 0.03 1.74 0.03 -PW9 W5 O20E SING n 1.74 0.03 1.74 0.03 -PW9 W5E O13E SING n 1.74 0.03 1.74 0.03 -PW9 W5E O15E SING n 1.74 0.03 1.74 0.03 -PW9 W5E O23E SING n 1.74 0.03 1.74 0.03 -PW9 W6 O17E SING n 1.74 0.03 1.74 0.03 -PW9 W6 O23E SING n 1.74 0.03 1.74 0.03 +PW9 O1 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O1 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O10 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O12 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O15 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O16 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O17 W6 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O18 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O1E W3E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O2 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O2 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O20 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O20 W5E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O21 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O22 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O22 W6 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O23 W5 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O23 W6 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O2E W5E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O3 W4 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O4 W5E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O5 W6 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O7 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O8 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O8E W1E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O9 W1 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O9 W3 SINGLE n 1.74 0.03 1.74 0.03 +PW9 O9E W1E SINGLE n 1.74 0.03 1.74 0.03 +PW9 O9E W3E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W1E O12E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W1E O18E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W1E O19E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W1E O20E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W3E O11E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W3E O15E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W3E O17E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W3E O19E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W4 O18E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W5 O20E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W5E O13E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W5E O15E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W5E O23E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W6 O17E SINGLE n 1.74 0.03 1.74 0.03 +PW9 W6 O23E SINGLE n 1.74 0.03 1.74 0.03 PW9 O21 P1 DOUBLE n 1.538 0.0200 1.538 0.0200 PW9 O22 P1 SINGLE n 1.538 0.0200 1.538 0.0200 PW9 O4 P1 SINGLE n 1.538 0.0200 1.538 0.0200 @@ -182,13 +181,34 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +PW9 W2 O1 W3 109.47 5.0 PW9 W2 O21 P1 109.47 5.0 +PW9 W2 O21 W4 109.47 5.0 +PW9 W2 O3 W4 109.47 5.0 +PW9 W2 O8 W1 109.47 5.0 +PW9 W3 O15 W5 109.47 5.0 +PW9 W3 O17 W6 109.47 5.0 PW9 W3 O22 P1 109.47 5.0 +PW9 W3 O22 W5 109.47 5.0 +PW9 W3 O22 W6 109.47 5.0 +PW9 W3 O9 W1 109.47 5.0 +PW9 W1 O20 W5E 109.47 5.0 PW9 W1 O4 P1 109.47 5.0 +PW9 W1 O4 W5E 109.47 5.0 +PW9 W5 O2 W4 109.47 5.0 PW9 W5 O22 P1 109.47 5.0 +PW9 W5 O22 W6 109.47 5.0 +PW9 W5 O23 W6 109.47 5.0 +PW9 W5 O20E W1E 109.47 5.0 PW9 W4 O21 P1 109.47 5.0 +PW9 W4 O18E W1E 109.47 5.0 PW9 W6 O22 P1 109.47 5.0 +PW9 W6 O17E W3E 109.47 5.0 +PW9 W6 O23E W5E 109.47 5.0 +PW9 W3E O9E W1E 109.47 5.0 +PW9 W3E O15E W5E 109.47 5.0 PW9 W3E O19E P1 109.47 5.0 +PW9 W3E O19E W1E 109.47 5.0 PW9 W5E O4 P1 109.47 5.0 PW9 W1E O19E P1 109.47 5.0 PW9 O21 P1 O22 109.433 3.00 @@ -197,141 +217,141 @@ PW9 O21 P1 O19E 109.433 3.00 PW9 O22 P1 O4 109.433 3.00 PW9 O22 P1 O19E 109.433 3.00 PW9 O4 P1 O19E 109.433 3.00 -PW9 O12 W1 O18 89.679 6.998 -PW9 O12 W1 O4 168.941 8.321 -PW9 O12 W1 O8 89.679 6.998 -PW9 O12 W1 O20 89.679 6.998 -PW9 O12 W1 O9 89.679 6.998 -PW9 O18 W1 O4 89.679 6.998 -PW9 O18 W1 O8 89.679 6.998 -PW9 O18 W1 O20 89.679 6.998 -PW9 O18 W1 O9 168.941 8.321 -PW9 O4 W1 O8 89.679 6.998 -PW9 O4 W1 O20 89.679 6.998 -PW9 O4 W1 O9 89.679 6.998 -PW9 O8 W1 O20 168.317 7.426 -PW9 O8 W1 O9 89.679 6.998 -PW9 O20 W1 O9 89.679 6.998 -PW9 O8E W1E O19E 89.679 6.998 -PW9 O8E W1E O12E 89.679 6.998 -PW9 O8E W1E O9E 89.679 6.998 -PW9 O8E W1E O20E 168.941 8.321 -PW9 O8E W1E O18E 89.679 6.998 -PW9 O19E W1E O12E 168.941 8.321 -PW9 O19E W1E O9E 89.679 6.998 -PW9 O19E W1E O20E 89.679 6.998 -PW9 O19E W1E O18E 89.679 6.998 -PW9 O12E W1E O9E 89.679 6.998 -PW9 O12E W1E O20E 89.679 6.998 -PW9 O12E W1E O18E 89.679 6.998 -PW9 O9E W1E O20E 89.679 6.998 -PW9 O9E W1E O18E 168.317 7.426 -PW9 O20E W1E O18E 89.679 6.998 -PW9 O21 W2 O8 89.679 6.998 -PW9 O21 W2 O10 168.941 8.321 -PW9 O21 W2 O3 89.679 6.998 -PW9 O21 W2 O7 89.679 6.998 -PW9 O21 W2 O1 89.679 6.998 -PW9 O8 W2 O10 89.679 6.998 -PW9 O8 W2 O3 168.941 8.321 -PW9 O8 W2 O7 89.679 6.998 -PW9 O8 W2 O1 89.679 6.998 -PW9 O10 W2 O3 89.679 6.998 -PW9 O10 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O13E W5E O20 89.679 6.998 -PW9 O13E W5E O23E 89.679 6.998 -PW9 O15E W5E O2E 89.679 6.998 -PW9 O15E W5E O4 89.679 6.998 -PW9 O15E W5E O20 168.941 8.321 -PW9 O15E W5E O23E 89.679 6.998 -PW9 O2E W5E O4 89.679 6.998 -PW9 O2E W5E O20 89.679 6.998 -PW9 O2E W5E O23E 168.317 7.426 -PW9 O4 W5E O20 89.679 6.998 -PW9 O4 W5E O23E 89.679 6.998 -PW9 O20 W5E O23E 89.679 6.998 -PW9 O22 W6 O17 89.679 6.998 -PW9 O22 W6 O23E 89.679 6.998 -PW9 O22 W6 O23 89.679 6.998 -PW9 O22 W6 O17E 89.679 6.998 -PW9 O22 W6 O5 168.941 8.321 -PW9 O17 W6 O23E 89.679 6.998 -PW9 O17 W6 O23 89.679 6.998 -PW9 O17 W6 O17E 168.941 8.321 -PW9 O17 W6 O5 89.679 6.998 -PW9 O23E W6 O23 168.317 7.426 -PW9 O23E W6 O17E 89.679 6.998 -PW9 O23E W6 O5 89.679 6.998 -PW9 O23 W6 O17E 89.679 6.998 -PW9 O23 W6 O5 89.679 6.998 -PW9 O17E W6 O5 89.679 6.998 +PW9 O12 W1 O18 89.68 7.0 +PW9 O12 W1 O4 168.94 8.32 +PW9 O12 W1 O8 89.68 7.0 +PW9 O12 W1 O20 89.68 7.0 +PW9 O12 W1 O9 89.68 7.0 +PW9 O18 W1 O4 89.68 7.0 +PW9 O18 W1 O8 89.68 7.0 +PW9 O18 W1 O20 89.68 7.0 +PW9 O18 W1 O9 168.94 8.32 +PW9 O4 W1 O8 89.68 7.0 +PW9 O4 W1 O20 89.68 7.0 +PW9 O4 W1 O9 89.68 7.0 +PW9 O8 W1 O20 168.32 7.43 +PW9 O8 W1 O9 89.68 7.0 +PW9 O20 W1 O9 89.68 7.0 +PW9 O8E W1E O19E 89.68 7.0 +PW9 O8E W1E O12E 89.68 7.0 +PW9 O8E W1E O9E 89.68 7.0 +PW9 O8E W1E O20E 168.94 8.32 +PW9 O8E W1E O18E 89.68 7.0 +PW9 O19E W1E O12E 168.94 8.32 +PW9 O19E W1E O9E 89.68 7.0 +PW9 O19E W1E O20E 89.68 7.0 +PW9 O19E W1E O18E 89.68 7.0 +PW9 O12E W1E O9E 89.68 7.0 +PW9 O12E W1E O20E 89.68 7.0 +PW9 O12E W1E O18E 89.68 7.0 +PW9 O9E W1E O20E 89.68 7.0 +PW9 O9E W1E O18E 168.32 7.43 +PW9 O20E W1E O18E 89.68 7.0 +PW9 O21 W2 O8 89.68 7.0 +PW9 O21 W2 O10 168.94 8.32 +PW9 O21 W2 O3 89.68 7.0 +PW9 O21 W2 O7 89.68 7.0 +PW9 O21 W2 O1 89.68 7.0 +PW9 O8 W2 O10 89.68 7.0 +PW9 O8 W2 O3 168.94 8.32 +PW9 O8 W2 O7 89.68 7.0 +PW9 O8 W2 O1 89.68 7.0 +PW9 O10 W2 O3 89.68 7.0 +PW9 O10 W2 O7 89.68 7.0 +PW9 O10 W2 O1 89.68 7.0 +PW9 O3 W2 O7 89.68 7.0 +PW9 O3 W2 O1 89.68 7.0 +PW9 O7 W2 O1 168.32 7.43 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+PW9 O14 W4 O2 89.68 7.0 +PW9 O14 W4 O18E 89.68 7.0 +PW9 O16 W4 O3 89.68 7.0 +PW9 O16 W4 O2 168.94 8.32 +PW9 O16 W4 O18E 89.68 7.0 +PW9 O3 W4 O2 89.68 7.0 +PW9 O3 W4 O18E 168.32 7.43 +PW9 O2 W4 O18E 89.68 7.0 +PW9 O22 W5 O13 168.94 8.32 +PW9 O22 W5 O23 89.68 7.0 +PW9 O22 W5 O20E 89.68 7.0 +PW9 O22 W5 O15 89.68 7.0 +PW9 O22 W5 O2 89.68 7.0 +PW9 O13 W5 O23 89.68 7.0 +PW9 O13 W5 O20E 89.68 7.0 +PW9 O13 W5 O15 89.68 7.0 +PW9 O13 W5 O2 89.68 7.0 +PW9 O23 W5 O20E 89.68 7.0 +PW9 O23 W5 O15 89.68 7.0 +PW9 O23 W5 O2 168.94 8.32 +PW9 O20E W5 O15 168.32 7.43 +PW9 O20E W5 O2 89.68 7.0 +PW9 O15 W5 O2 89.68 7.0 +PW9 O13E W5E O15E 89.68 7.0 +PW9 O13E W5E O2E 89.68 7.0 +PW9 O13E W5E O4 168.94 8.32 +PW9 O13E W5E O20 89.68 7.0 +PW9 O13E W5E O23E 89.68 7.0 +PW9 O15E W5E O2E 89.68 7.0 +PW9 O15E W5E O4 89.68 7.0 +PW9 O15E W5E O20 168.94 8.32 +PW9 O15E W5E O23E 89.68 7.0 +PW9 O2E W5E O4 89.68 7.0 +PW9 O2E W5E O20 89.68 7.0 +PW9 O2E W5E O23E 168.32 7.43 +PW9 O4 W5E O20 89.68 7.0 +PW9 O4 W5E O23E 89.68 7.0 +PW9 O20 W5E O23E 89.68 7.0 +PW9 O22 W6 O17 89.68 7.0 +PW9 O22 W6 O23E 89.68 7.0 +PW9 O22 W6 O23 89.68 7.0 +PW9 O22 W6 O17E 89.68 7.0 +PW9 O22 W6 O5 168.94 8.32 +PW9 O17 W6 O23E 89.68 7.0 +PW9 O17 W6 O23 89.68 7.0 +PW9 O17 W6 O17E 168.94 8.32 +PW9 O17 W6 O5 89.68 7.0 +PW9 O23E W6 O23 168.32 7.43 +PW9 O23E W6 O17E 89.68 7.0 +PW9 O23E W6 O5 89.68 7.0 +PW9 O23 W6 O17E 89.68 7.0 +PW9 O23 W6 O5 89.68 7.0 +PW9 O17E W6 O5 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -348,14 +368,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -PW9 acedrg 290 "dictionary generator" -PW9 acedrg_database 12 "data source" -PW9 rdkit 2019.09.1 "Chemoinformatics tool" -PW9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -PW9 servalcat 0.4.62 'optimization tool' +PW9 acedrg 311 'dictionary generator' +PW9 'acedrg_database' 12 'data source' +PW9 rdkit 2019.09.1 'Chemoinformatics tool' +PW9 servalcat 0.4.93 'optimization tool' +PW9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/Q3Z.cif b/q/Q3Z.cif new file mode 100644 index 0000000000..9bbfd3c924 --- /dev/null +++ b/q/Q3Z.cif @@ -0,0 +1,431 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +Q3Z Q3Z Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) NON-POLYMER 46 29 . + +data_comp_Q3Z +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +Q3Z PT1 PT1 PT PT 0.00 -14.421 5.121 -1.139 +Q3Z N2 N2 N N33 1 -14.521 4.404 0.747 +Q3Z N1 N1 N N33 1 -14.323 5.837 -3.025 +Q3Z N26 N26 N NRD6 1 -12.424 4.811 -1.149 +Q3Z C25 C25 C CR16 0 -11.872 3.843 -1.877 +Q3Z C24 C24 C CR16 0 -10.514 3.586 -1.906 +Q3Z C23 C23 C CR6 0 -9.658 4.368 -1.148 +Q3Z C28 C28 C CR16 0 -10.228 5.377 -0.388 +Q3Z C27 C27 C CR16 0 -11.598 5.559 -0.420 +Q3Z C29 C29 C CH2 0 -8.172 4.117 -1.153 +Q3Z N17 N17 N NR6 0 -7.795 2.902 -0.384 +Q3Z C16 C16 C CR6 0 -7.665 3.019 1.012 +Q3Z O19 O19 O O 0 -7.877 4.091 1.569 +Q3Z C4 C4 C CR66 0 -7.270 1.811 1.768 +Q3Z C3 C3 C CR16 0 -7.102 1.868 3.150 +Q3Z C8 C8 C CR16 0 -6.730 0.738 3.871 +Q3Z C7 C7 C CR66 0 -6.517 -0.473 3.230 +Q3Z C6 C6 C C 0 -6.681 -0.554 1.836 +Q3Z C5 C5 C C 0 -7.058 0.592 1.100 +Q3Z C9 C9 C CR66 0 -7.219 0.502 -0.295 +Q3Z C18 C18 C CR6 0 -7.617 1.692 -1.080 +Q3Z O20 O20 O O 0 -7.788 1.636 -2.294 +Q3Z C10 C10 C CR16 0 -7.005 -0.720 -0.928 +Q3Z C11 C11 C CR16 0 -6.633 -1.846 -0.200 +Q3Z C12 C12 C CR66 0 -6.468 -1.777 1.175 +Q3Z C13 C13 C CR6 0 -6.072 -2.970 1.961 +Q3Z O22 O22 O O 0 -5.875 -4.059 1.434 +Q3Z N14 N14 N NR16 0 -5.919 -2.865 3.320 +Q3Z C15 C15 C CR6 0 -6.121 -1.683 3.988 +Q3Z O21 O21 O O 0 -5.965 -1.666 5.204 +Q3Z H46 H46 H H 0 -15.374 4.302 1.006 +Q3Z H32 H32 H H 0 -14.120 4.963 1.324 +Q3Z H33 H33 H H 0 -14.115 3.605 0.808 +Q3Z H45 H45 H H 0 -15.144 6.016 -3.342 +Q3Z H30 H30 H H 0 -13.937 5.242 -3.575 +Q3Z H31 H31 H H 0 -13.843 6.595 -3.055 +Q3Z H40 H40 H H 0 -12.441 3.302 -2.400 +Q3Z H39 H39 H H 0 -10.175 2.889 -2.438 +Q3Z H42 H42 H H 0 -9.689 5.933 0.145 +Q3Z H41 H41 H H 0 -11.970 6.250 0.102 +Q3Z H43 H43 H H 0 -7.704 4.897 -0.787 +Q3Z H44 H44 H H 0 -7.860 4.039 -2.079 +Q3Z H34 H34 H H 0 -7.241 2.681 3.606 +Q3Z H35 H35 H H 0 -6.622 0.800 4.806 +Q3Z H36 H36 H H 0 -7.111 -0.790 -1.863 +Q3Z H37 H37 H H 0 -6.492 -2.663 -0.650 +Q3Z H38 H38 H H 0 -5.685 -3.578 3.779 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +Q3Z N2 N(H)3 +Q3Z N1 N(H)3 +Q3Z N26 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +Q3Z C25 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +Q3Z C24 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +Q3Z C23 C[6a](C[6a]C[6a]H)2(CN[6]HH){1|N<2>,2|H<1>} +Q3Z C28 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +Q3Z C27 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +Q3Z C29 C(C[6a]C[6a]2)(N[6]C[6]2)(H)2 +Q3Z N17 N[6](C[6]C[6,6a]O)2(CC[6a]HH){3|C<3>} +Q3Z C16 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +Q3Z O19 O(C[6]C[6,6a]N[6]) +Q3Z C4 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +Q3Z C3 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +Q3Z C8 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +Q3Z C7 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){2|H<1>,4|C<3>} +Q3Z C6 C[6,6a,6a](C[6,6a,6a]C[6,6a]2)(C[6,6a]C[6a]C[6])2{1|N<3>,2|H<1>,2|O<1>,4|C<3>} +Q3Z C5 C[6,6a,6a](C[6,6a,6a]C[6,6a]2)(C[6,6a]C[6a]C[6])2{1|N<3>,2|H<1>,2|O<1>,4|C<3>} +Q3Z C9 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){1|C<4>,1|H<1>,4|C<3>} +Q3Z C18 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]C)(O){1|H<1>,1|O<1>,3|C<3>} +Q3Z O20 O(C[6]C[6,6a]N[6]) +Q3Z C10 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +Q3Z C11 C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]H)(H){1|N<3>,1|O<1>,3|C<3>} +Q3Z C12 C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]O){2|H<1>,4|C<3>} +Q3Z C13 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]H)(O){1|H<1>,1|O<1>,3|C<3>} +Q3Z O22 O(C[6]C[6,6a]N[6]) +Q3Z N14 N[6](C[6]C[6,6a]O)2(H){3|C<3>} +Q3Z C15 C[6](C[6,6a]C[6,6a,6a]C[6a])(N[6]C[6]H)(O){1|H<1>,1|O<1>,3|C<3>} +Q3Z O21 O(C[6]C[6,6a]N[6]) +Q3Z H46 H(NHH) +Q3Z H32 H(NHH) +Q3Z H33 H(NHH) +Q3Z H45 H(NHH) +Q3Z H30 H(NHH) +Q3Z H31 H(NHH) +Q3Z H40 H(C[6a]C[6a]N[6a]) +Q3Z H39 H(C[6a]C[6a]2) +Q3Z H42 H(C[6a]C[6a]2) +Q3Z H41 H(C[6a]C[6a]N[6a]) +Q3Z H43 H(CC[6a]N[6]H) +Q3Z H44 H(CC[6a]N[6]H) +Q3Z H34 H(C[6a]C[6,6a]C[6a]) +Q3Z H35 H(C[6a]C[6,6a]C[6a]) +Q3Z H36 H(C[6a]C[6,6a]C[6a]) +Q3Z H37 H(C[6a]C[6,6a]C[6a]) +Q3Z H38 H(N[6]C[6]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +Q3Z N1 PT1 SINGLE n 2.02 0.03 2.02 0.03 +Q3Z N26 PT1 SINGLE n 2.02 0.03 2.02 0.03 +Q3Z PT1 N2 SINGLE n 2.02 0.03 2.02 0.03 +Q3Z C18 O20 DOUBLE n 1.220 0.0136 1.220 0.0136 +Q3Z C25 C24 SINGLE y 1.382 0.0100 1.382 0.0100 +Q3Z C24 C23 DOUBLE y 1.385 0.0100 1.385 0.0100 +Q3Z N26 C25 DOUBLE y 1.332 0.0156 1.332 0.0156 +Q3Z C23 C29 SINGLE n 1.506 0.0100 1.506 0.0100 +Q3Z C29 N17 SINGLE n 1.476 0.0100 1.476 0.0100 +Q3Z C23 C28 SINGLE y 1.385 0.0100 1.385 0.0100 +Q3Z N17 C18 SINGLE n 1.398 0.0100 1.398 0.0100 +Q3Z C9 C18 SINGLE n 1.474 0.0100 1.474 0.0100 +Q3Z N26 C27 SINGLE y 1.332 0.0156 1.332 0.0156 +Q3Z C9 C10 DOUBLE y 1.381 0.0200 1.381 0.0200 +Q3Z C10 C11 SINGLE y 1.393 0.0200 1.393 0.0200 +Q3Z N17 C16 SINGLE n 1.398 0.0100 1.398 0.0100 +Q3Z C5 C9 SINGLE y 1.407 0.0199 1.407 0.0199 +Q3Z C28 C27 DOUBLE y 1.382 0.0100 1.382 0.0100 +Q3Z C11 C12 DOUBLE y 1.379 0.0200 1.379 0.0200 +Q3Z C16 O19 DOUBLE n 1.220 0.0136 1.220 0.0136 +Q3Z C16 C4 SINGLE n 1.474 0.0100 1.474 0.0100 +Q3Z C4 C5 DOUBLE y 1.407 0.0199 1.407 0.0199 +Q3Z C6 C5 SINGLE y 1.412 0.0131 1.412 0.0131 +Q3Z C6 C12 SINGLE y 1.408 0.0191 1.408 0.0191 +Q3Z C12 C13 SINGLE n 1.476 0.0116 1.476 0.0116 +Q3Z C13 O22 DOUBLE n 1.224 0.0100 1.224 0.0100 +Q3Z C4 C3 SINGLE y 1.381 0.0200 1.381 0.0200 +Q3Z C7 C6 DOUBLE y 1.408 0.0191 1.408 0.0191 +Q3Z C13 N14 SINGLE n 1.366 0.0170 1.366 0.0170 +Q3Z C3 C8 DOUBLE y 1.393 0.0200 1.393 0.0200 +Q3Z C8 C7 SINGLE y 1.379 0.0200 1.379 0.0200 +Q3Z C7 C15 SINGLE n 1.476 0.0116 1.476 0.0116 +Q3Z N14 C15 SINGLE n 1.366 0.0170 1.366 0.0170 +Q3Z C15 O21 DOUBLE n 1.224 0.0100 1.224 0.0100 +Q3Z N2 H46 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N2 H32 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N2 H33 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N1 H45 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N1 H30 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z N1 H31 SINGLE n 1.018 0.0520 0.898 0.0200 +Q3Z C25 H40 SINGLE n 1.085 0.0150 0.943 0.0157 +Q3Z C24 H39 SINGLE n 1.085 0.0150 0.940 0.0102 +Q3Z C28 H42 SINGLE n 1.085 0.0150 0.940 0.0102 +Q3Z C27 H41 SINGLE n 1.085 0.0150 0.943 0.0157 +Q3Z C29 H43 SINGLE n 1.092 0.0100 0.980 0.0129 +Q3Z C29 H44 SINGLE n 1.092 0.0100 0.980 0.0129 +Q3Z C3 H34 SINGLE n 1.085 0.0150 0.943 0.0100 +Q3Z C8 H35 SINGLE n 1.085 0.0150 0.943 0.0100 +Q3Z C10 H36 SINGLE n 1.085 0.0150 0.943 0.0100 +Q3Z C11 H37 SINGLE n 1.085 0.0150 0.943 0.0100 +Q3Z N14 H38 SINGLE n 1.013 0.0120 0.878 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +Q3Z PT1 N1 H45 109.47 5.0 +Q3Z PT1 N1 H30 109.47 5.0 +Q3Z PT1 N1 H31 109.47 5.0 +Q3Z PT1 N26 C25 121.6160 5.0 +Q3Z PT1 N26 C27 121.6160 5.0 +Q3Z PT1 N2 H46 109.47 5.0 +Q3Z PT1 N2 H32 109.47 5.0 +Q3Z PT1 N2 H33 109.47 5.0 +Q3Z H46 N2 H32 107.512 3.00 +Q3Z H46 N2 H33 107.512 3.00 +Q3Z H32 N2 H33 107.512 3.00 +Q3Z H45 N1 H30 107.512 3.00 +Q3Z H45 N1 H31 107.512 3.00 +Q3Z H30 N1 H31 107.512 3.00 +Q3Z C25 N26 C27 116.768 2.24 +Q3Z C24 C25 N26 123.626 1.50 +Q3Z C24 C25 H40 118.356 1.50 +Q3Z N26 C25 H40 118.018 1.50 +Q3Z C25 C24 C23 119.299 1.50 +Q3Z C25 C24 H39 120.318 1.50 +Q3Z C23 C24 H39 120.383 1.50 +Q3Z C24 C23 C29 121.309 2.39 +Q3Z C24 C23 C28 117.382 1.50 +Q3Z C29 C23 C28 121.309 2.39 +Q3Z C23 C28 C27 119.299 1.50 +Q3Z C23 C28 H42 120.383 1.50 +Q3Z C27 C28 H42 120.318 1.50 +Q3Z N26 C27 C28 123.626 1.50 +Q3Z N26 C27 H41 118.018 1.50 +Q3Z C28 C27 H41 118.356 1.50 +Q3Z C23 C29 N17 112.704 2.49 +Q3Z C23 C29 H43 109.210 1.50 +Q3Z C23 C29 H44 109.210 1.50 +Q3Z N17 C29 H43 109.059 1.50 +Q3Z N17 C29 H44 109.059 1.50 +Q3Z H43 C29 H44 107.874 3.00 +Q3Z C29 N17 C18 117.756 1.50 +Q3Z C29 N17 C16 117.756 1.50 +Q3Z C18 N17 C16 124.487 1.50 +Q3Z N17 C16 O19 120.006 1.50 +Q3Z N17 C16 C4 117.392 1.50 +Q3Z O19 C16 C4 122.602 1.50 +Q3Z C16 C4 C5 120.130 1.50 +Q3Z C16 C4 C3 119.909 1.50 +Q3Z C5 C4 C3 119.961 1.50 +Q3Z C4 C3 C8 120.519 1.50 +Q3Z C4 C3 H34 119.742 1.50 +Q3Z C8 C3 H34 119.739 1.50 +Q3Z C3 C8 C7 120.519 1.50 +Q3Z C3 C8 H35 119.739 1.50 +Q3Z C7 C8 H35 119.742 1.50 +Q3Z C6 C7 C8 119.961 1.50 +Q3Z C6 C7 C15 119.888 1.50 +Q3Z C8 C7 C15 120.152 1.50 +Q3Z C5 C6 C12 119.520 1.50 +Q3Z C5 C6 C7 119.520 1.50 +Q3Z C12 C6 C7 120.727 1.80 +Q3Z C9 C5 C4 120.469 1.80 +Q3Z C9 C5 C6 119.520 1.50 +Q3Z C4 C5 C6 119.520 1.50 +Q3Z C18 C9 C10 119.909 1.50 +Q3Z C18 C9 C5 120.130 1.50 +Q3Z C10 C9 C5 119.961 1.50 +Q3Z O20 C18 N17 120.006 1.50 +Q3Z O20 C18 C9 122.602 1.50 +Q3Z N17 C18 C9 117.392 1.50 +Q3Z C9 C10 C11 120.519 1.50 +Q3Z C9 C10 H36 119.742 1.50 +Q3Z C11 C10 H36 119.739 1.50 +Q3Z C10 C11 C12 120.519 1.50 +Q3Z C10 C11 H37 119.739 1.50 +Q3Z C12 C11 H37 119.742 1.50 +Q3Z C11 C12 C6 119.961 1.50 +Q3Z C11 C12 C13 120.152 1.50 +Q3Z C6 C12 C13 119.888 1.50 +Q3Z C12 C13 O22 121.365 1.50 +Q3Z C12 C13 N14 119.331 3.00 +Q3Z O22 C13 N14 119.305 1.61 +Q3Z C13 N14 C15 120.836 3.00 +Q3Z C13 N14 H38 119.582 2.85 +Q3Z C15 N14 H38 119.582 2.85 +Q3Z C7 C15 N14 119.331 3.00 +Q3Z C7 C15 O21 121.365 1.50 +Q3Z N14 C15 O21 119.305 1.61 +Q3Z N2 PT1 N1 180.0 5.03 +Q3Z N2 PT1 N26 90.01 6.28 +Q3Z N1 PT1 N26 90.01 6.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +Q3Z sp2_sp2_1 O19 C16 C4 C5 180.000 5.0 1 +Q3Z const_0 C8 C3 C4 C16 180.000 0.0 1 +Q3Z const_1 C16 C4 C5 C9 0.000 0.0 1 +Q3Z const_2 C4 C3 C8 C7 0.000 0.0 1 +Q3Z const_3 C6 C7 C8 C3 0.000 0.0 1 +Q3Z const_4 C5 C6 C7 C8 0.000 0.0 1 +Q3Z sp2_sp2_2 O21 C15 C7 C6 180.000 5.0 1 +Q3Z const_5 C9 C5 C6 C12 0.000 0.0 1 +Q3Z const_6 C11 C12 C6 C5 0.000 0.0 1 +Q3Z const_7 C4 C5 C9 C18 0.000 0.0 1 +Q3Z sp2_sp2_3 O20 C18 C9 C10 0.000 5.0 1 +Q3Z const_8 C11 C10 C9 C18 180.000 0.0 1 +Q3Z const_9 C9 C10 C11 C12 0.000 0.0 1 +Q3Z const_10 C10 C11 C12 C6 0.000 0.0 1 +Q3Z sp2_sp2_4 C11 C12 C13 O22 0.000 5.0 1 +Q3Z sp2_sp2_5 O22 C13 N14 C15 180.000 5.0 1 +Q3Z sp2_sp2_6 O21 C15 N14 C13 180.000 5.0 1 +Q3Z const_11 C24 C25 N26 C27 0.000 0.0 1 +Q3Z const_12 C28 C27 N26 C25 0.000 0.0 1 +Q3Z const_13 C23 C24 C25 N26 0.000 0.0 1 +Q3Z const_14 C29 C23 C24 C25 180.000 0.0 1 +Q3Z const_15 C29 C23 C28 C27 180.000 0.0 1 +Q3Z sp2_sp3_1 C24 C23 C29 N17 -90.000 20.0 6 +Q3Z const_16 N26 C27 C28 C23 0.000 0.0 1 +Q3Z sp2_sp3_2 C18 N17 C29 C23 -90.000 20.0 6 +Q3Z sp2_sp2_7 O19 C16 N17 C29 0.000 5.0 1 +Q3Z sp2_sp2_8 O20 C18 N17 C29 0.000 5.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +Q3Z plan-10 PT1 0.060 +Q3Z plan-10 N26 0.060 +Q3Z plan-10 C25 0.060 +Q3Z plan-10 C27 0.060 +Q3Z plan-1 C12 0.020 +Q3Z plan-1 C15 0.020 +Q3Z plan-1 C16 0.020 +Q3Z plan-1 C3 0.020 +Q3Z plan-1 C4 0.020 +Q3Z plan-1 C5 0.020 +Q3Z plan-1 C6 0.020 +Q3Z plan-1 C7 0.020 +Q3Z plan-1 C8 0.020 +Q3Z plan-1 C9 0.020 +Q3Z plan-1 H34 0.020 +Q3Z plan-1 H35 0.020 +Q3Z plan-2 C10 0.020 +Q3Z plan-2 C11 0.020 +Q3Z plan-2 C12 0.020 +Q3Z plan-2 C13 0.020 +Q3Z plan-2 C18 0.020 +Q3Z plan-2 C4 0.020 +Q3Z plan-2 C5 0.020 +Q3Z plan-2 C6 0.020 +Q3Z plan-2 C7 0.020 +Q3Z plan-2 C9 0.020 +Q3Z plan-2 H36 0.020 +Q3Z plan-2 H37 0.020 +Q3Z plan-3 C23 0.020 +Q3Z plan-3 C24 0.020 +Q3Z plan-3 C25 0.020 +Q3Z plan-3 C27 0.020 +Q3Z plan-3 C28 0.020 +Q3Z plan-3 C29 0.020 +Q3Z plan-3 H39 0.020 +Q3Z plan-3 H40 0.020 +Q3Z plan-3 H41 0.020 +Q3Z plan-3 H42 0.020 +Q3Z plan-3 N26 0.020 +Q3Z plan-4 C16 0.020 +Q3Z plan-4 C18 0.020 +Q3Z plan-4 C29 0.020 +Q3Z plan-4 N17 0.020 +Q3Z plan-5 C16 0.020 +Q3Z plan-5 C4 0.020 +Q3Z plan-5 N17 0.020 +Q3Z plan-5 O19 0.020 +Q3Z plan-6 C18 0.020 +Q3Z plan-6 C9 0.020 +Q3Z plan-6 N17 0.020 +Q3Z plan-6 O20 0.020 +Q3Z plan-7 C12 0.020 +Q3Z plan-7 C13 0.020 +Q3Z plan-7 N14 0.020 +Q3Z plan-7 O22 0.020 +Q3Z plan-8 C13 0.020 +Q3Z plan-8 C15 0.020 +Q3Z plan-8 H38 0.020 +Q3Z plan-8 N14 0.020 +Q3Z plan-9 C15 0.020 +Q3Z plan-9 C7 0.020 +Q3Z plan-9 N14 0.020 +Q3Z plan-9 O21 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +Q3Z ring-1 N17 NO +Q3Z ring-1 C16 NO +Q3Z ring-1 C4 NO +Q3Z ring-1 C5 NO +Q3Z ring-1 C9 NO +Q3Z ring-1 C18 NO +Q3Z ring-2 C4 YES +Q3Z ring-2 C3 YES +Q3Z ring-2 C8 YES +Q3Z ring-2 C7 YES +Q3Z ring-2 C6 YES +Q3Z ring-2 C5 YES +Q3Z ring-3 C7 NO +Q3Z ring-3 C6 NO +Q3Z ring-3 C12 NO +Q3Z ring-3 C13 NO +Q3Z ring-3 N14 NO +Q3Z ring-3 C15 NO +Q3Z ring-4 C6 YES +Q3Z ring-4 C5 YES +Q3Z ring-4 C9 YES +Q3Z ring-4 C10 YES +Q3Z ring-4 C11 YES +Q3Z ring-4 C12 YES +Q3Z ring-5 N26 YES +Q3Z ring-5 C25 YES +Q3Z ring-5 C24 YES +Q3Z ring-5 C23 YES +Q3Z ring-5 C28 YES +Q3Z ring-5 C27 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +Q3Z acedrg 311 'dictionary generator' +Q3Z 'acedrg_database' 12 'data source' +Q3Z rdkit 2019.09.1 'Chemoinformatics tool' +Q3Z servalcat 0.4.93 'optimization tool' +Q3Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/Q46.cif b/q/Q46.cif index a71e7ee348..4a9e7e4f72 100644 --- a/q/Q46.cif +++ b/q/Q46.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level Q46 Q46 "Fe4 H S5" NON-POLYMER 6 5 . data_comp_Q46 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,16 +20,16 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q46 FE1 FE1 FE FE 6.00 -27.631 6.021 16.072 -Q46 FE3 FE3 FE FE 7.00 -26.276 7.386 14.511 -Q46 FE2 FE2 FE FE 6.00 -27.463 5.370 13.686 -Q46 FE4 FE4 FE FE 6.00 -28.750 7.385 14.331 -Q46 S4 S4 S S -2 -25.703 5.278 15.132 -Q46 S3 S3 S S -2 -29.408 5.276 14.854 -Q46 S2 S2 S S -2 -27.636 8.301 16.097 -Q46 S1 S1 S S -2 -27.374 7.324 12.514 -Q46 S5 S5 S S1 -1 -24.393 8.654 14.303 -Q46 H1 H1 H HSH1 0 -24.707 9.822 14.111 +Q46 FE1 FE1 FE FE 6.00 -27.737 5.734 16.607 +Q46 FE3 FE3 FE FE 7.00 -25.984 7.560 14.421 +Q46 FE2 FE2 FE FE 6.00 -27.574 4.814 13.351 +Q46 FE4 FE4 FE FE 6.00 -29.323 7.573 14.245 +Q46 S4 S4 S S -2 -26.069 5.363 15.035 +Q46 S3 S3 S S -2 -29.251 5.333 14.882 +Q46 S2 S2 S S -2 -27.698 7.936 15.866 +Q46 S1 S1 S S -2 -27.548 7.079 12.832 +Q46 S5 S5 S S1 -1 -24.111 8.834 14.157 +Q46 H1 H1 H HSH1 0 -24.436 9.991 13.916 loop_ _chem_comp_acedrg.comp_id @@ -53,19 +52,19 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q46 S4 FE1 SING n 2.27 0.04 2.27 0.04 -Q46 S4 FE3 SING n 2.27 0.04 2.27 0.04 -Q46 S4 FE2 SING n 2.28 0.04 2.28 0.04 -Q46 FE1 S3 SING n 2.28 0.04 2.28 0.04 -Q46 FE1 S2 SING n 2.28 0.04 2.28 0.04 -Q46 FE3 S2 SING n 2.28 0.04 2.28 0.04 -Q46 FE3 S1 SING n 2.28 0.04 2.28 0.04 -Q46 FE3 S5 SING n 2.28 0.04 2.28 0.04 -Q46 FE2 S3 SING n 2.27 0.04 2.27 0.04 -Q46 FE2 S1 SING n 2.28 0.04 2.28 0.04 -Q46 S3 FE4 SING n 2.27 0.04 2.27 0.04 -Q46 FE4 S2 SING n 2.28 0.04 2.28 0.04 -Q46 FE4 S1 SING n 2.28 0.04 2.28 0.04 +Q46 S4 FE1 SINGLE n 2.33 0.1 2.33 0.1 +Q46 S4 FE3 SINGLE n 2.28 0.04 2.28 0.04 +Q46 S4 FE2 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE1 S3 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE1 S2 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE3 S2 SINGLE n 2.27 0.04 2.27 0.04 +Q46 FE3 S1 SINGLE n 2.28 0.04 2.28 0.04 +Q46 FE3 S5 SINGLE n 2.28 0.04 2.28 0.04 +Q46 FE2 S3 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE2 S1 SINGLE n 2.33 0.1 2.33 0.1 +Q46 S3 FE4 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE4 S2 SINGLE n 2.33 0.1 2.33 0.1 +Q46 FE4 S1 SINGLE n 2.33 0.1 2.33 0.1 Q46 S5 H1 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ @@ -75,36 +74,42 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -Q46 FE3 S5 H1 109.47 5.0 -Q46 S2 FE1 S4 109.495 7.609 -Q46 S2 FE1 S3 109.495 7.609 -Q46 S4 FE1 S3 109.495 7.609 -Q46 S4 FE2 S3 109.495 7.609 -Q46 S4 FE2 S1 109.495 7.609 -Q46 S3 FE2 S1 109.495 7.609 -Q46 S2 FE3 S4 109.495 7.609 -Q46 S2 FE3 S1 109.495 7.609 -Q46 S2 FE3 S5 109.495 7.609 -Q46 S4 FE3 S1 109.495 7.609 -Q46 S4 FE3 S5 109.495 7.609 -Q46 S1 FE3 S5 109.495 7.609 -Q46 S2 FE4 S3 109.495 7.609 -Q46 S2 FE4 S1 109.495 7.609 -Q46 S3 FE4 S1 109.495 7.609 +Q46 FE1 S4 FE3 109.47 5.0 +Q46 FE1 S4 FE2 109.47 5.0 +Q46 FE1 S3 FE2 109.47 5.0 +Q46 FE1 S3 FE4 109.47 5.0 +Q46 FE1 S2 FE3 109.47 5.0 +Q46 FE1 S2 FE4 109.47 5.0 +Q46 FE3 S4 FE2 109.47 5.0 +Q46 FE3 S2 FE4 109.47 5.0 +Q46 FE3 S1 FE2 109.47 5.0 +Q46 FE3 S1 FE4 109.47 5.0 +Q46 FE3 S5 H1 109.47 5.0 +Q46 FE2 S3 FE4 109.47 5.0 +Q46 FE2 S1 FE4 109.47 5.0 +Q46 S4 FE1 S3 101.53 5.0 +Q46 S4 FE1 S2 101.54 5.0 +Q46 S3 FE1 S2 101.54 5.0 +Q46 S4 FE2 S3 101.53 5.0 +Q46 S4 FE2 S1 101.54 5.0 +Q46 S3 FE2 S1 101.54 5.0 +Q46 S4 FE3 S2 109.5 7.61 +Q46 S4 FE3 S1 109.5 7.61 +Q46 S4 FE3 S5 109.5 7.61 +Q46 S2 FE3 S1 109.5 7.61 +Q46 S2 FE3 S5 109.5 7.61 +Q46 S1 FE3 S5 109.5 7.61 +Q46 S3 FE4 S2 101.53 5.0 +Q46 S3 FE4 S1 101.54 5.0 +Q46 S2 FE4 S1 101.54 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -Q46 acedrg 290 "dictionary generator" -Q46 acedrg_database 12 "data source" -Q46 rdkit 2019.09.1 "Chemoinformatics tool" -Q46 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q46 servalcat 0.4.62 'optimization tool' +Q46 acedrg 311 'dictionary generator' +Q46 'acedrg_database' 12 'data source' +Q46 rdkit 2019.09.1 'Chemoinformatics tool' +Q46 servalcat 0.4.93 'optimization tool' +Q46 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/Q61.cif b/q/Q61.cif index 2a95481bcd..3a156c597c 100644 --- a/q/Q61.cif +++ b/q/Q61.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level Q61 Q61 "guanosine-5'-monophosphate-2',3'-vanadate" NON-POLYMER 36 26 . data_comp_Q61 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -Q61 V V V V 6.00 213.893 138.312 137.307 -Q61 "C1'" C1' C CH1 0 215.649 141.044 139.188 -Q61 C2 C2 C CR6 0 212.705 143.137 141.641 -Q61 "C2'" C2' C CH1 0 215.201 140.642 137.789 -Q61 "C3'" C3' C CH1 0 216.118 139.501 137.402 -Q61 C4 C4 C CR56 0 214.486 143.011 140.298 -Q61 "C4'" C4' C CH1 0 217.351 139.664 138.335 -Q61 C5 C5 C CR56 0 214.718 144.369 140.294 -Q61 "C5'" C5' C CH2 0 218.675 139.968 137.681 -Q61 C6 C6 C CR6 0 213.864 145.222 141.036 -Q61 C8 C8 C CR15 0 216.227 143.517 139.064 -Q61 N1 N1 N NR16 0 212.865 144.503 141.691 -Q61 N2 N2 N NH2 0 211.681 142.612 142.339 -Q61 N3 N3 N NRD6 0 213.506 142.332 140.944 -Q61 N7 N7 N NRD5 0 215.823 144.680 139.510 -Q61 N9 N9 N NR5 0 215.465 142.462 139.502 -Q61 O1V O1V O O -2 213.304 138.659 135.816 -Q61 "O2'" O2' O OC -1 213.838 140.250 137.798 -Q61 O2V O2V O O -2 212.862 137.957 138.532 -Q61 "O3'" O3' O OC -1 215.520 138.233 137.546 -Q61 "O4'" O4' O O2 0 217.022 140.740 139.246 -Q61 "O5'" O5' O O2 0 218.646 141.284 137.083 -Q61 O6 O6 O O 0 213.919 146.456 141.147 -Q61 OP1 OP1 O O 0 220.526 141.099 135.414 -Q61 OP2 OP2 O OP -1 219.536 143.351 135.989 -Q61 P P P P 0 219.988 141.998 136.517 -Q61 OP3 OP3 O OP -1 220.946 142.126 137.692 -Q61 H1 H1 H H 0 215.168 140.499 139.854 -Q61 H2 H2 H H 0 215.284 141.394 137.167 -Q61 H3 H3 H H 0 216.340 139.539 136.449 -Q61 H4 H4 H H 0 217.458 138.831 138.857 -Q61 H5 H5 H H 0 219.395 139.927 138.361 -Q61 H6 H6 H H 0 218.867 139.287 136.985 -Q61 H7 H7 H H 0 216.971 143.410 138.496 -Q61 H8 H8 H H 0 212.288 144.978 142.180 -Q61 H9 H9 H H 0 211.551 141.743 142.328 -Q61 H10 H10 H H 0 211.140 143.122 142.805 +Q61 V V V V 6.00 213.596 138.178 137.559 +Q61 "C1'" C1' C CH1 0 215.662 140.899 139.189 +Q61 C2 C2 C CR6 0 212.885 143.285 141.583 +Q61 "C2'" C2' C CH1 0 215.200 140.430 137.814 +Q61 "C3'" C3' C CH1 0 216.102 139.260 137.482 +Q61 C4 C4 C CR56 0 214.612 142.987 140.198 +Q61 "C4'" C4' C CH1 0 217.370 139.494 138.347 +Q61 C5 C5 C CR56 0 214.900 144.330 140.088 +Q61 "C5'" C5' C CH2 0 218.641 139.879 137.631 +Q61 C6 C6 C CR6 0 214.108 145.270 140.793 +Q61 C8 C8 C CR15 0 216.329 143.328 138.876 +Q61 N1 N1 N NR16 0 213.104 144.643 141.529 +Q61 N2 N2 N NH2 0 211.864 142.857 142.349 +Q61 N3 N3 N NRD6 0 213.627 142.399 140.921 +Q61 N7 N7 N NRD5 0 215.988 144.536 139.249 +Q61 N9 N9 N NR5 0 215.539 142.340 139.412 +Q61 O1V O1V O O -1 213.354 138.062 135.972 +Q61 "O2'" O2' O OC -1 213.821 140.084 137.856 +Q61 O2V O2V O O -1 211.819 138.388 138.283 +Q61 "O3'" O3' O OC -1 215.514 138.011 137.749 +Q61 "O4'" O4' O O2 0 217.022 140.545 139.280 +Q61 "O5'" O5' O O2 0 218.517 141.212 137.081 +Q61 O6 O6 O O 0 214.219 146.505 140.814 +Q61 OP1 OP1 O O 0 220.827 141.605 136.159 +Q61 OP2 OP2 O OP -1 219.202 143.525 136.411 +Q61 P P P P 0 219.760 142.253 137.030 +Q61 OP3 OP3 O OP -1 220.219 142.458 138.466 +Q61 H1 H1 H H 0 215.159 140.416 139.885 +Q61 H2 H2 H H 0 215.294 141.147 137.153 +Q61 H3 H3 H H 0 216.288 139.223 136.521 +Q61 H4 H4 H H 0 217.554 138.668 138.858 +Q61 H5 H5 H H 0 219.399 139.849 138.270 +Q61 H6 H6 H H 0 218.823 139.231 136.903 +Q61 H7 H7 H H 0 217.048 143.149 138.295 +Q61 H8 H8 H H 0 212.563 145.177 142.001 +Q61 H9 H9 H H 0 211.697 141.997 142.405 +Q61 H10 H10 H H 0 211.362 143.422 142.794 loop_ _chem_comp_acedrg.comp_id @@ -110,10 +109,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -Q61 O1V V DOUB n 1.64 0.03 1.64 0.03 -Q61 "O3'" V SING n 1.64 0.03 1.64 0.03 -Q61 V "O2'" SING n 2.0 0.04 2.0 0.04 -Q61 V O2V SING n 1.64 0.03 1.64 0.03 +Q61 O1V V SINGLE n 1.61 0.03 1.61 0.03 +Q61 "O3'" V SINGLE n 1.93 0.06 1.93 0.06 +Q61 V "O2'" SINGLE n 1.93 0.06 1.93 0.06 +Q61 V O2V SINGLE n 1.93 0.06 1.93 0.06 Q61 OP1 P DOUBLE n 1.521 0.0200 1.521 0.0200 Q61 OP2 P SINGLE n 1.521 0.0200 1.521 0.0200 Q61 "O5'" P SINGLE n 1.621 0.0100 1.621 0.0100 @@ -224,12 +223,12 @@ Q61 OP1 P OP3 112.951 3.00 Q61 OP2 P "O5'" 105.989 3.00 Q61 OP2 P OP3 112.951 3.00 Q61 "O5'" P OP3 105.989 3.00 -Q61 O2V V O1V 119.941 9.227 -Q61 O2V V "O2'" 90.478 6.018 -Q61 O2V V "O3'" 119.941 9.227 -Q61 O1V V "O2'" 90.478 6.018 -Q61 O1V V "O3'" 119.941 9.227 -Q61 "O2'" V "O3'" 90.478 6.018 +Q61 O2V V O1V 103.81 3.11 +Q61 O2V V "O2'" 86.69 2.95 +Q61 O2V V "O3'" 152.13 5.66 +Q61 O1V V "O2'" 103.81 3.11 +Q61 O1V V "O3'" 103.81 3.11 +Q61 "O2'" V "O3'" 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -241,33 +240,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -Q61 sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 -Q61 sp3_sp3_46 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 -Q61 sp3_sp3_5 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 -Q61 const_29 N3 C2 N1 C6 0.000 0.0 1 -Q61 const_32 N2 C2 N1 H8 0.000 0.0 1 -Q61 sp2_sp2_33 N1 C2 N2 H9 180.000 5.0 2 -Q61 sp2_sp2_36 N3 C2 N2 H10 180.000 5.0 2 -Q61 const_sp2_sp2_1 N1 C2 N3 C4 0.000 0.0 1 -Q61 sp3_sp3_33 "C5'" "O5'" P OP1 60.000 10.0 3 -Q61 sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 -Q61 sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -Q61 const_sp2_sp2_3 C5 C4 N3 C2 0.000 0.0 1 -Q61 const_17 C5 C4 N9 C8 0.000 0.0 1 -Q61 const_20 N3 C4 N9 "C1'" 0.000 0.0 1 -Q61 const_sp2_sp2_5 N9 C4 C5 N7 0.000 0.0 1 -Q61 const_sp2_sp2_8 N3 C4 C5 C6 0.000 0.0 1 -Q61 sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -Q61 sp3_sp3_37 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -Q61 const_27 C4 C5 N7 C8 0.000 0.0 1 -Q61 const_sp2_sp2_9 C4 C5 C6 N1 0.000 0.0 1 -Q61 const_12 N7 C5 C6 O6 0.000 0.0 1 -Q61 sp3_sp3_34 "C4'" "C5'" "O5'" P 180.000 10.0 3 -Q61 const_13 C5 C6 N1 C2 0.000 0.0 1 -Q61 const_16 O6 C6 N1 H8 0.000 0.0 1 -Q61 const_25 N9 C8 N7 C5 0.000 0.0 1 -Q61 const_21 N7 C8 N9 C4 0.000 0.0 1 -Q61 const_24 H7 C8 N9 "C1'" 0.000 0.0 1 +Q61 sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 +Q61 sp3_sp3_1 "C2'" "C1'" "O4'" "C4'" 180.000 10.0 3 +Q61 sp3_sp3_2 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +Q61 const_0 N2 C2 N1 C6 180.000 0.0 1 +Q61 sp2_sp2_1 N3 C2 N2 H9 0.000 5.0 2 +Q61 const_1 N2 C2 N3 C4 180.000 0.0 1 +Q61 sp3_sp3_3 "C5'" "O5'" P OP1 60.000 10.0 3 +Q61 sp3_sp3_4 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +Q61 sp3_sp3_5 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +Q61 const_2 N9 C4 N3 C2 180.000 0.0 1 +Q61 const_3 C5 C4 N9 C8 0.000 0.0 1 +Q61 const_4 N9 C4 C5 N7 0.000 0.0 1 +Q61 sp3_sp3_6 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +Q61 sp3_sp3_7 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +Q61 const_5 C4 C5 N7 C8 0.000 0.0 1 +Q61 const_6 N7 C5 C6 O6 0.000 0.0 1 +Q61 sp3_sp3_8 "C4'" "C5'" "O5'" P 180.000 10.0 3 +Q61 const_7 O6 C6 N1 C2 180.000 0.0 1 +Q61 const_8 N9 C8 N7 C5 0.000 0.0 1 +Q61 const_9 N7 C8 N9 "C1'" 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -340,14 +332,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -Q61 acedrg 289 "dictionary generator" -Q61 acedrg_database 12 "data source" -Q61 rdkit 2019.09.1 "Chemoinformatics tool" -Q61 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -Q61 servalcat 0.4.62 'optimization tool' +Q61 acedrg 311 'dictionary generator' +Q61 'acedrg_database' 12 'data source' +Q61 rdkit 2019.09.1 'Chemoinformatics tool' +Q61 servalcat 0.4.93 'optimization tool' +Q61 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QEB.cif b/q/QEB.cif index ac403ec128..6a93ab67e9 100644 --- a/q/QEB.cif +++ b/q/QEB.cif @@ -13,20 +13,21 @@ data_comp_QEB loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QEB O1 O O -2.00 -10.160 81.995 99.733 -QEB O16 O O -2.00 -8.437 82.744 101.212 -QEB O3 O O -2.00 -7.717 82.508 98.944 -QEB O5 O O -2.00 -8.267 80.539 100.304 -QEB RE1 RE RE 0.00 -8.820 81.231 99.043 -QEB RE2 RE RE 0.00 -7.224 81.865 100.430 -QEB RE3 RE RE 0.00 -9.454 81.397 101.150 -QEB RE4 RE RE 0.00 -9.216 83.942 99.580 +QEB O1 O1 O O -2.00 -10.331 81.991 99.768 +QEB O16 O16 O O -2.00 -8.710 82.684 101.387 +QEB O3 O3 O O -2.00 -7.849 82.549 98.813 +QEB O5 O5 O O -2.00 -8.508 80.430 100.380 +QEB RE1 RE1 RE RE 0.00 -9.094 81.187 99.044 +QEB RE2 RE2 RE RE 0.00 -7.629 81.813 100.507 +QEB RE3 RE3 RE RE 0.00 -9.699 81.325 101.189 +QEB RE4 RE4 RE RE 0.00 -9.303 83.901 99.691 loop_ _chem_comp_bond.comp_id @@ -40,14 +41,14 @@ _chem_comp_bond.value_dist_esd QEB O1 RE1 SING 1.86 0.19 1.86 0.19 QEB O1 RE3 SING 1.69 0.02 1.69 0.02 QEB O1 RE4 SING 2.17 0.2 2.17 0.2 -QEB O16 RE2 SING 1.69 0.02 1.69 0.02 +QEB O16 RE2 SING 1.86 0.19 1.86 0.19 QEB O16 RE3 SING 1.69 0.02 1.69 0.02 QEB O16 RE4 SING 2.17 0.2 2.17 0.2 QEB O3 RE1 SING 1.86 0.19 1.86 0.19 -QEB O3 RE2 SING 1.69 0.02 1.69 0.02 +QEB O3 RE2 SING 1.86 0.19 1.86 0.19 QEB O3 RE4 SING 2.17 0.2 2.17 0.2 QEB O5 RE1 SING 1.86 0.19 1.86 0.19 -QEB O5 RE2 SING 1.69 0.02 1.69 0.02 +QEB O5 RE2 SING 1.86 0.19 1.86 0.19 QEB O5 RE3 SING 1.69 0.02 1.69 0.02 loop_ @@ -55,11 +56,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -QEB acedrg 302 'dictionary generator' +QEB acedrg 311 'dictionary generator' QEB 'acedrg_database' 12 'data source' QEB rdkit 2019.09.1 'Chemoinformatics tool' -QEB servalcat 0.4.92 'optimization tool' -QEB metalCoord 0.1.51 'metal coordination analysis' +QEB metalCoord 0.1.63 'metal coordination analysis' +QEB servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -68,12 +69,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QEB O1 RE1 O3 101.535 5.0 -QEB O1 RE1 O5 101.535 5.0 -QEB O3 RE1 O5 101.532 5.0 -QEB O16 RE2 O3 90.0 5.0 -QEB O16 RE2 O5 90.0 5.0 -QEB O3 RE2 O5 90.0 5.0 -QEB O1 RE3 O5 90.0 5.0 -QEB O1 RE3 O16 90.0 5.0 -QEB O5 RE3 O16 90.0 5.0 +QEB O1 RE1 O3 101.54 5.0 +QEB O1 RE1 O5 101.54 5.0 +QEB O3 RE1 O5 101.53 5.0 +QEB O16 RE2 O3 101.54 5.0 +QEB O16 RE2 O5 101.54 5.0 +QEB O3 RE2 O5 101.53 5.0 +QEB O1 RE3 O5 90.0 5.0 +QEB O1 RE3 O16 90.0 5.0 +QEB O5 RE3 O16 90.0 5.0 diff --git a/q/QFY.cif b/q/QFY.cif index 7188185432..c01d0f71d9 100644 --- a/q/QFY.cif +++ b/q/QFY.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level QFY QFY . NON-POLYMER 65 33 . data_comp_QFY - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,72 +20,72 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QFY FE1 FE1 FE FE 0.00 23.640 25.656 -14.138 -QFY C10 C10 C CH1 0 17.518 29.989 -12.364 -QFY C15 C15 C CR16 0 27.426 25.751 -16.414 -QFY C17 C17 C CH2 0 24.776 26.874 -11.875 -QFY C11 C11 C CH2 0 26.014 24.844 -12.525 -QFY C12 C12 C CR6 0 26.557 25.160 -13.899 -QFY C14 C14 C CR16 0 28.347 25.398 -15.458 -QFY O2 O2 O O 0 14.555 31.376 -13.691 -QFY C9 C9 C CR5 0 15.486 30.963 -12.983 -QFY N1 N1 N NH1 0 15.608 31.139 -11.655 -QFY N2 N2 N NH1 0 16.554 30.263 -13.409 -QFY C8 C8 C CH1 0 16.768 30.479 -11.097 -QFY C7 C7 C CH2 0 16.415 29.278 -10.218 -QFY S1 S1 S S2 0 16.439 27.840 -11.280 -QFY C6 C6 C CH1 0 17.903 28.485 -12.146 -QFY C5 C5 C CH2 0 18.278 27.622 -13.356 -QFY C4 C4 C CH2 0 18.964 26.286 -13.042 -QFY C3 C3 C CH2 0 19.203 25.375 -14.255 -QFY C2 C2 C CH2 0 19.665 23.952 -13.945 -QFY C1 C1 C C 0 21.163 23.824 -13.778 -QFY C24 C24 C CH2 0 23.003 23.543 -12.084 -QFY O1 O1 O O 0 21.875 23.538 -14.752 -QFY N6 N6 N NH1 0 21.669 23.973 -12.539 -QFY C23 C23 C CH2 0 23.804 24.649 -11.399 -QFY N3 N3 N N30 0 24.679 25.452 -12.288 -QFY N4 N4 N NRD6 0 25.653 25.506 -14.830 -QFY C16 C16 C CR16 0 26.100 25.791 -16.062 -QFY C13 C13 C CR16 0 27.912 25.097 -14.181 -QFY N5 N5 N NRD6 0 23.687 27.794 -13.827 -QFY C18 C18 C CR6 0 23.690 27.724 -12.487 -QFY C22 C22 C CR16 0 22.739 28.541 -14.412 -QFY C21 C21 C CR16 0 21.783 29.235 -13.713 -QFY C20 C20 C CR16 0 21.793 29.162 -12.341 -QFY C19 C19 C CR16 0 22.758 28.398 -11.714 -QFY H1 H1 H H 0 18.330 30.531 -12.511 -QFY H2 H2 H H 0 27.697 25.960 -17.292 -QFY H3 H3 H H 0 24.741 26.950 -10.883 -QFY H4 H4 H H 0 25.654 27.252 -12.146 -QFY H5 H5 H H 0 25.964 23.857 -12.430 -QFY H6 H6 H H 0 26.660 25.156 -11.836 -QFY H7 H7 H H 0 29.266 25.362 -15.670 -QFY H8 H8 H H 0 15.033 31.589 -11.195 -QFY H9 H9 H H 0 16.645 30.033 -14.235 -QFY H10 H10 H H 0 17.318 31.127 -10.594 -QFY H11 H11 H H 0 17.077 29.179 -9.489 -QFY H12 H12 H H 0 15.519 29.396 -9.816 -QFY H13 H13 H H 0 18.672 28.460 -11.506 -QFY H14 H14 H H 0 17.460 27.440 -13.866 -QFY H15 H15 H H 0 18.872 28.143 -13.937 -QFY H16 H16 H H 0 19.831 26.467 -12.618 -QFY H17 H17 H H 0 18.419 25.794 -12.388 -QFY H18 H18 H H 0 18.369 25.322 -14.771 -QFY H19 H19 H H 0 19.872 25.805 -14.832 -QFY H20 H20 H H 0 19.223 23.636 -13.127 -QFY H21 H21 H H 0 19.381 23.364 -14.678 -QFY H22 H22 H H 0 22.892 22.800 -11.457 -QFY H23 H23 H H 0 23.512 23.205 -12.848 -QFY H24 H24 H H 0 21.138 24.300 -11.920 -QFY H25 H25 H H 0 24.352 24.242 -10.692 -QFY H26 H26 H H 0 23.162 25.247 -10.955 -QFY H27 H27 H H 0 25.467 26.033 -16.717 -QFY H28 H28 H H 0 28.519 24.857 -13.517 -QFY H29 H29 H H 0 22.733 28.591 -15.354 -QFY H30 H30 H H 0 21.134 29.749 -14.165 -QFY H31 H31 H H 0 21.147 29.628 -11.833 -QFY H32 H32 H H 0 22.783 28.335 -10.785 +QFY FE1 FE1 FE FE 0.00 24.916 25.323 -16.178 +QFY C10 C10 C CH1 0 17.508 29.269 -9.698 +QFY C15 C15 C CR16 0 28.684 24.979 -13.852 +QFY C17 C17 C CH2 0 24.239 27.754 -14.513 +QFY C11 C11 C CH2 0 24.556 25.679 -13.234 +QFY C12 C12 C CR6 0 26.035 25.426 -13.407 +QFY C14 C14 C CR16 0 28.233 25.067 -12.557 +QFY O2 O2 O O 0 14.351 29.754 -8.188 +QFY C9 C9 C CR5 0 15.553 29.624 -8.462 +QFY N1 N1 N NH1 0 16.579 29.752 -7.602 +QFY N2 N2 N NH1 0 16.061 29.338 -9.675 +QFY C8 C8 C CH1 0 17.869 29.499 -8.206 +QFY C7 C7 C CH2 0 18.556 28.252 -7.649 +QFY S1 S1 S S2 0 17.994 26.881 -8.648 +QFY C6 C6 C CH1 0 18.135 27.900 -10.149 +QFY C5 C5 C CH2 0 17.553 27.202 -11.384 +QFY C4 C4 C CH2 0 18.353 26.029 -11.965 +QFY C3 C3 C CH2 0 17.678 25.322 -13.151 +QFY C2 C2 C CH2 0 18.432 24.141 -13.769 +QFY C1 C1 C C 0 19.542 24.556 -14.713 +QFY C24 C24 C CH2 0 22.021 24.692 -15.076 +QFY O1 O1 O O 0 19.280 25.201 -15.743 +QFY N6 N6 N NH1 0 20.808 24.232 -14.385 +QFY C23 C23 C CH2 0 22.470 26.048 -14.531 +QFY N3 N3 N N30 1 23.926 26.306 -14.424 +QFY N4 N4 N NRD6 1 26.468 25.340 -14.673 +QFY C16 C16 C CR16 0 27.777 25.123 -14.873 +QFY C13 C13 C CR16 0 26.890 25.294 -12.325 +QFY N5 N5 N NRD6 1 24.872 27.352 -16.814 +QFY C18 C18 C CR6 0 24.441 28.255 -15.923 +QFY C22 C22 C CR16 0 25.072 27.763 -18.075 +QFY C21 C21 C CR16 0 24.852 29.052 -18.495 +QFY C20 C20 C CR16 0 24.410 29.973 -17.577 +QFY C19 C19 C CR16 0 24.202 29.575 -16.270 +QFY H1 H1 H H 0 17.865 30.004 -10.252 +QFY H2 H2 H H 0 29.596 24.824 -14.036 +QFY H3 H3 H H 0 23.517 28.285 -14.080 +QFY H4 H4 H H 0 25.059 27.962 -13.994 +QFY H5 H5 H H 0 24.117 24.813 -13.030 +QFY H6 H6 H H 0 24.414 26.254 -12.435 +QFY H7 H7 H H 0 28.833 24.974 -11.834 +QFY H8 H8 H H 0 16.461 29.964 -6.774 +QFY H9 H9 H H 0 15.551 29.225 -10.362 +QFY H10 H10 H H 0 18.452 30.290 -8.106 +QFY H11 H11 H H 0 19.540 28.344 -7.707 +QFY H12 H12 H H 0 18.307 28.115 -6.701 +QFY H13 H13 H H 0 19.108 28.057 -10.321 +QFY H14 H14 H H 0 16.657 26.878 -11.151 +QFY H15 H15 H H 0 17.442 27.874 -12.090 +QFY H16 H16 H H 0 19.232 26.357 -12.257 +QFY H17 H17 H H 0 18.510 25.366 -11.257 +QFY H18 H18 H H 0 16.798 25.003 -12.854 +QFY H19 H19 H H 0 17.518 25.989 -13.854 +QFY H20 H20 H H 0 18.804 23.586 -13.049 +QFY H21 H21 H H 0 17.792 23.587 -14.265 +QFY H22 H22 H H 0 22.732 24.032 -14.953 +QFY H23 H23 H H 0 21.843 24.767 -16.036 +QFY H24 H24 H H 0 20.942 23.691 -13.709 +QFY H25 H25 H H 0 22.068 26.171 -13.642 +QFY H26 H26 H H 0 22.075 26.733 -15.114 +QFY H27 H27 H H 0 28.085 25.061 -15.763 +QFY H28 H28 H H 0 26.562 25.358 -11.456 +QFY H29 H29 H H 0 25.374 27.129 -18.705 +QFY H30 H30 H H 0 25.002 29.298 -19.393 +QFY H31 H31 H H 0 24.251 30.867 -17.835 +QFY H32 H32 H H 0 23.902 30.183 -15.632 loop_ _chem_comp_acedrg.comp_id @@ -168,9 +167,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QFY N5 FE1 SING n 2.15 0.08 2.15 0.08 -QFY FE1 N3 SING n 2.15 0.08 2.15 0.08 -QFY FE1 N4 SING n 2.15 0.08 2.15 0.08 +QFY N5 FE1 SINGLE n 2.15 0.08 2.15 0.08 +QFY FE1 N3 SINGLE n 2.15 0.08 2.15 0.08 +QFY FE1 N4 SINGLE n 2.15 0.08 2.15 0.08 QFY C22 C21 SINGLE y 1.373 0.0197 1.373 0.0197 QFY C21 C20 DOUBLE y 1.373 0.0137 1.373 0.0137 QFY N5 C22 DOUBLE y 1.342 0.0111 1.342 0.0111 @@ -247,132 +246,139 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QFY C6 C10 N2 114.000 3.00 -QFY C6 C10 C8 108.461 1.50 -QFY C6 C10 H1 110.742 1.50 -QFY N2 C10 C8 102.833 1.50 -QFY N2 C10 H1 110.185 1.50 -QFY C8 C10 H1 110.728 1.50 -QFY C16 C15 C14 118.363 1.50 -QFY C16 C15 H2 120.751 1.50 -QFY C14 C15 H2 120.886 1.50 -QFY C18 C17 N3 112.308 3.00 -QFY C18 C17 H3 108.979 1.50 -QFY C18 C17 H4 108.979 1.50 -QFY N3 C17 H3 109.248 1.50 -QFY N3 C17 H4 109.248 1.50 -QFY H3 C17 H4 107.825 3.00 -QFY N3 C11 C12 112.308 3.00 -QFY N3 C11 H5 109.248 1.50 -QFY N3 C11 H6 109.248 1.50 -QFY C12 C11 H5 108.979 1.50 -QFY C12 C11 H6 108.979 1.50 -QFY H5 C11 H6 107.825 3.00 -QFY N4 C12 C11 116.424 1.74 -QFY N4 C12 C13 122.141 1.50 -QFY C11 C12 C13 121.435 1.76 -QFY C15 C14 C13 118.981 1.50 -QFY C15 C14 H7 120.525 1.50 -QFY C13 C14 H7 120.494 1.50 -QFY N2 C9 O2 125.896 1.55 -QFY N2 C9 N1 108.208 1.50 -QFY O2 C9 N1 125.896 1.55 -QFY C9 N1 C8 113.758 1.58 -QFY C9 N1 H8 121.984 3.00 -QFY C8 N1 H8 124.258 3.00 -QFY C10 N2 C9 113.758 1.58 -QFY C10 N2 H9 124.258 3.00 -QFY C9 N2 H9 121.984 3.00 -QFY C10 C8 C7 108.476 3.00 -QFY C10 C8 N1 102.833 1.50 -QFY C10 C8 H10 110.728 1.50 -QFY C7 C8 N1 114.000 3.00 -QFY C7 C8 H10 110.608 1.50 -QFY N1 C8 H10 110.185 1.50 -QFY S1 C7 C8 106.405 3.00 -QFY S1 C7 H11 110.460 1.50 -QFY S1 C7 H12 110.460 1.50 -QFY C8 C7 H11 110.391 1.50 -QFY C8 C7 H12 110.391 1.50 -QFY H11 C7 H12 108.555 1.50 -QFY C6 S1 C7 89.912 3.00 -QFY C5 C6 C10 115.638 3.00 -QFY C5 C6 S1 112.468 3.00 -QFY C5 C6 H13 107.958 1.50 -QFY C10 C6 S1 104.439 3.00 -QFY C10 C6 H13 108.008 1.50 -QFY S1 C6 H13 107.905 1.50 -QFY C4 C5 C6 114.367 3.00 -QFY C4 C5 H14 108.645 1.50 -QFY C4 C5 H15 108.645 1.50 -QFY C6 C5 H14 108.636 1.50 -QFY C6 C5 H15 108.636 1.50 -QFY H14 C5 H15 107.591 1.50 -QFY C3 C4 C5 112.579 3.00 -QFY C3 C4 H16 108.661 1.50 -QFY C3 C4 H17 108.661 1.50 -QFY C5 C4 H16 109.093 1.50 -QFY C5 C4 H17 109.093 1.50 -QFY H16 C4 H17 107.572 1.94 -QFY C2 C3 C4 113.986 3.00 -QFY C2 C3 H18 108.843 1.50 -QFY C2 C3 H19 108.843 1.50 -QFY C4 C3 H18 108.606 1.80 -QFY C4 C3 H19 108.606 1.80 -QFY H18 C3 H19 107.566 1.82 -QFY C1 C2 C3 112.779 1.69 -QFY C1 C2 H20 108.933 1.50 -QFY C1 C2 H21 108.933 1.50 -QFY C3 C2 H20 108.951 1.50 -QFY C3 C2 H21 108.951 1.50 -QFY H20 C2 H21 107.827 1.56 -QFY O1 C1 N6 121.672 1.50 -QFY O1 C1 C2 121.605 1.50 -QFY N6 C1 C2 116.724 2.00 -QFY C23 C24 N6 110.875 3.00 -QFY C23 C24 H22 109.465 1.50 -QFY C23 C24 H23 109.465 1.50 -QFY N6 C24 H22 109.159 1.50 -QFY N6 C24 H23 109.159 1.50 -QFY H22 C24 H23 107.969 1.50 -QFY C24 N6 C1 123.124 2.41 -QFY C24 N6 H24 118.948 2.54 -QFY C1 N6 H24 117.928 3.00 -QFY C24 C23 N3 112.498 3.00 -QFY C24 C23 H25 108.988 1.50 -QFY C24 C23 H26 108.988 1.50 -QFY N3 C23 H25 108.890 1.50 -QFY N3 C23 H26 108.890 1.50 -QFY H25 C23 H26 107.919 1.50 -QFY C17 N3 C23 111.430 1.50 -QFY C17 N3 C11 110.801 1.56 -QFY C23 N3 C11 111.430 1.50 -QFY C16 N4 C12 118.006 1.50 -QFY N4 C16 C15 123.561 1.50 -QFY N4 C16 H27 117.950 1.50 -QFY C15 C16 H27 118.489 1.50 -QFY C12 C13 C14 118.939 1.50 -QFY C12 C13 H28 120.404 1.50 -QFY C14 C13 H28 120.667 1.50 -QFY C22 N5 C18 118.006 1.50 -QFY N5 C18 C19 122.141 1.50 -QFY N5 C18 C17 116.424 1.74 -QFY C19 C18 C17 121.435 1.76 -QFY C21 C22 N5 123.561 1.50 -QFY C21 C22 H29 118.489 1.50 -QFY N5 C22 H29 117.950 1.50 -QFY C22 C21 C20 118.363 1.50 -QFY C22 C21 H30 120.751 1.50 -QFY C20 C21 H30 120.886 1.50 -QFY C21 C20 C19 118.981 1.50 -QFY C21 C20 H31 120.525 1.50 -QFY C19 C20 H31 120.494 1.50 -QFY C20 C19 C18 118.939 1.50 -QFY C20 C19 H32 120.667 1.50 -QFY C18 C19 H32 120.404 1.50 -QFY N5 FE1 N3 86.862 7.204 -QFY N5 FE1 N4 86.862 7.204 -QFY N3 FE1 N4 86.862 7.204 +QFY FE1 N5 C22 120.9970 5.0 +QFY FE1 N5 C18 120.9970 5.0 +QFY FE1 N3 C17 109.47 5.0 +QFY FE1 N3 C23 109.47 5.0 +QFY FE1 N3 C11 109.47 5.0 +QFY FE1 N4 C16 120.9970 5.0 +QFY FE1 N4 C12 120.9970 5.0 +QFY C6 C10 N2 114.000 3.00 +QFY C6 C10 C8 108.461 1.50 +QFY C6 C10 H1 110.742 1.50 +QFY N2 C10 C8 102.833 1.50 +QFY N2 C10 H1 110.185 1.50 +QFY C8 C10 H1 110.728 1.50 +QFY C16 C15 C14 118.363 1.50 +QFY C16 C15 H2 120.751 1.50 +QFY C14 C15 H2 120.886 1.50 +QFY C18 C17 N3 112.308 3.00 +QFY C18 C17 H3 108.979 1.50 +QFY C18 C17 H4 108.979 1.50 +QFY N3 C17 H3 109.248 1.50 +QFY N3 C17 H4 109.248 1.50 +QFY H3 C17 H4 107.825 3.00 +QFY N3 C11 C12 112.308 3.00 +QFY N3 C11 H5 109.248 1.50 +QFY N3 C11 H6 109.248 1.50 +QFY C12 C11 H5 108.979 1.50 +QFY C12 C11 H6 108.979 1.50 +QFY H5 C11 H6 107.825 3.00 +QFY N4 C12 C11 116.424 1.74 +QFY N4 C12 C13 122.141 1.50 +QFY C11 C12 C13 121.435 1.76 +QFY C15 C14 C13 118.981 1.50 +QFY C15 C14 H7 120.525 1.50 +QFY C13 C14 H7 120.494 1.50 +QFY N2 C9 O2 125.896 1.55 +QFY N2 C9 N1 108.208 1.50 +QFY O2 C9 N1 125.896 1.55 +QFY C9 N1 C8 113.758 1.58 +QFY C9 N1 H8 121.984 3.00 +QFY C8 N1 H8 124.258 3.00 +QFY C10 N2 C9 113.758 1.58 +QFY C10 N2 H9 124.258 3.00 +QFY C9 N2 H9 121.984 3.00 +QFY C10 C8 C7 108.476 3.00 +QFY C10 C8 N1 102.833 1.50 +QFY C10 C8 H10 110.728 1.50 +QFY C7 C8 N1 114.000 3.00 +QFY C7 C8 H10 110.608 1.50 +QFY N1 C8 H10 110.185 1.50 +QFY S1 C7 C8 106.405 3.00 +QFY S1 C7 H11 110.460 1.50 +QFY S1 C7 H12 110.460 1.50 +QFY C8 C7 H11 110.391 1.50 +QFY C8 C7 H12 110.391 1.50 +QFY H11 C7 H12 108.555 1.50 +QFY C6 S1 C7 89.912 3.00 +QFY C5 C6 C10 115.638 3.00 +QFY C5 C6 S1 112.468 3.00 +QFY C5 C6 H13 107.958 1.50 +QFY C10 C6 S1 104.439 3.00 +QFY C10 C6 H13 108.008 1.50 +QFY S1 C6 H13 107.905 1.50 +QFY C4 C5 C6 114.367 3.00 +QFY C4 C5 H14 108.645 1.50 +QFY C4 C5 H15 108.645 1.50 +QFY C6 C5 H14 108.636 1.50 +QFY C6 C5 H15 108.636 1.50 +QFY H14 C5 H15 107.591 1.50 +QFY C3 C4 C5 112.579 3.00 +QFY C3 C4 H16 108.661 1.50 +QFY C3 C4 H17 108.661 1.50 +QFY C5 C4 H16 109.093 1.50 +QFY C5 C4 H17 109.093 1.50 +QFY H16 C4 H17 107.572 1.94 +QFY C2 C3 C4 113.986 3.00 +QFY C2 C3 H18 108.843 1.50 +QFY C2 C3 H19 108.843 1.50 +QFY C4 C3 H18 108.606 1.80 +QFY C4 C3 H19 108.606 1.80 +QFY H18 C3 H19 107.566 1.82 +QFY C1 C2 C3 112.779 1.69 +QFY C1 C2 H20 108.933 1.50 +QFY C1 C2 H21 108.933 1.50 +QFY C3 C2 H20 108.951 1.50 +QFY C3 C2 H21 108.951 1.50 +QFY H20 C2 H21 107.827 1.56 +QFY O1 C1 N6 121.672 1.50 +QFY O1 C1 C2 121.605 1.50 +QFY N6 C1 C2 116.724 2.00 +QFY C23 C24 N6 110.875 3.00 +QFY C23 C24 H22 109.465 1.50 +QFY C23 C24 H23 109.465 1.50 +QFY N6 C24 H22 109.159 1.50 +QFY N6 C24 H23 109.159 1.50 +QFY H22 C24 H23 107.969 1.50 +QFY C24 N6 C1 123.124 2.41 +QFY C24 N6 H24 118.948 2.54 +QFY C1 N6 H24 117.928 3.00 +QFY C24 C23 N3 112.498 3.00 +QFY C24 C23 H25 108.988 1.50 +QFY C24 C23 H26 108.988 1.50 +QFY N3 C23 H25 108.890 1.50 +QFY N3 C23 H26 108.890 1.50 +QFY H25 C23 H26 107.919 1.50 +QFY C17 N3 C23 111.430 1.50 +QFY C17 N3 C11 110.801 1.56 +QFY C23 N3 C11 111.430 1.50 +QFY C16 N4 C12 118.006 1.50 +QFY N4 C16 C15 123.561 1.50 +QFY N4 C16 H27 117.950 1.50 +QFY C15 C16 H27 118.489 1.50 +QFY C12 C13 C14 118.939 1.50 +QFY C12 C13 H28 120.404 1.50 +QFY C14 C13 H28 120.667 1.50 +QFY C22 N5 C18 118.006 1.50 +QFY N5 C18 C19 122.141 1.50 +QFY N5 C18 C17 116.424 1.74 +QFY C19 C18 C17 121.435 1.76 +QFY C21 C22 N5 123.561 1.50 +QFY C21 C22 H29 118.489 1.50 +QFY N5 C22 H29 117.950 1.50 +QFY C22 C21 C20 118.363 1.50 +QFY C22 C21 H30 120.751 1.50 +QFY C20 C21 H30 120.886 1.50 +QFY C21 C20 C19 118.981 1.50 +QFY C21 C20 H31 120.525 1.50 +QFY C19 C20 H31 120.494 1.50 +QFY C20 C19 C18 118.939 1.50 +QFY C20 C19 H32 120.667 1.50 +QFY C18 C19 H32 120.404 1.50 +QFY N5 FE1 N3 86.86 7.2 +QFY N5 FE1 N4 86.86 7.2 +QFY N3 FE1 N4 86.86 7.2 loop_ _chem_comp_tor.comp_id @@ -384,51 +390,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QFY sp3_sp3_88 C6 C10 C8 C7 180.000 10.0 3 -QFY sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 -QFY sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 -QFY sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 -QFY sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 -QFY sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 -QFY sp3_sp3_79 C4 C5 C6 C10 180.000 10.0 3 -QFY sp3_sp3_70 C3 C4 C5 C6 180.000 10.0 3 -QFY sp3_sp3_61 C2 C3 C4 C5 180.000 10.0 3 -QFY sp3_sp3_52 C1 C2 C3 C4 180.000 10.0 3 -QFY sp2_sp3_26 O1 C1 C2 C3 120.000 20.0 6 -QFY sp2_sp2_45 C2 C1 N6 C24 180.000 5.0 2 -QFY sp2_sp2_48 O1 C1 N6 H24 180.000 5.0 2 -QFY sp2_sp3_20 C1 N6 C24 C23 120.000 20.0 6 -QFY sp3_sp3_25 N3 C23 C24 N6 180.000 10.0 3 -QFY const_sp2_sp2_9 C14 C15 C16 N4 0.000 0.0 1 -QFY const_12 H2 C15 C16 H27 0.000 0.0 1 -QFY const_49 C13 C14 C15 C16 0.000 0.0 1 -QFY const_52 H7 C14 C15 H2 0.000 0.0 1 -QFY sp3_sp3_40 C24 C23 N3 C17 180.000 10.0 3 -QFY const_13 C15 C16 N4 C12 0.000 0.0 1 -QFY const_43 C19 C18 N5 C22 0.000 0.0 1 -QFY const_25 C21 C22 N5 C18 0.000 0.0 1 -QFY const_39 N5 C18 C19 C20 0.000 0.0 1 -QFY const_42 C17 C18 C19 H32 0.000 0.0 1 -QFY const_27 C20 C21 C22 N5 0.000 0.0 1 -QFY const_30 H30 C21 C22 H29 0.000 0.0 1 -QFY sp3_sp3_35 C18 C17 N3 C23 -60.000 10.0 3 -QFY sp2_sp3_14 N5 C18 C17 N3 -90.000 20.0 6 -QFY const_31 C19 C20 C21 C22 0.000 0.0 1 -QFY const_34 H31 C20 C21 H30 0.000 0.0 1 -QFY const_35 C18 C19 C20 C21 0.000 0.0 1 -QFY const_38 H32 C19 C20 H31 0.000 0.0 1 -QFY sp3_sp3_47 C12 C11 N3 C17 -60.000 10.0 3 -QFY sp2_sp3_32 N4 C12 C11 N3 -90.000 20.0 6 -QFY const_15 C13 C12 N4 C16 0.000 0.0 1 -QFY const_17 N4 C12 C13 C14 0.000 0.0 1 -QFY const_20 C11 C12 C13 H28 0.000 0.0 1 -QFY const_21 C12 C13 C14 C15 0.000 0.0 1 -QFY const_24 H28 C13 C14 H7 0.000 0.0 1 -QFY sp2_sp2_5 N2 C9 N1 C8 0.000 5.0 1 -QFY sp2_sp2_8 O2 C9 N1 H8 0.000 5.0 1 -QFY sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 -QFY sp2_sp2_4 O2 C9 N2 H9 0.000 5.0 1 -QFY sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 +QFY sp3_sp3_1 C6 C10 C8 C7 180.000 10.0 3 +QFY sp3_sp3_2 N2 C10 C6 C5 60.000 10.0 3 +QFY sp2_sp3_1 C9 N2 C10 C6 120.000 20.0 6 +QFY sp3_sp3_3 S1 C7 C8 C10 -60.000 10.0 3 +QFY sp3_sp3_4 C8 C7 S1 C6 60.000 10.0 3 +QFY sp3_sp3_5 C5 C6 S1 C7 180.000 10.0 3 +QFY sp3_sp3_6 C4 C5 C6 C10 180.000 10.0 3 +QFY sp3_sp3_7 C3 C4 C5 C6 180.000 10.0 3 +QFY sp3_sp3_8 C2 C3 C4 C5 180.000 10.0 3 +QFY sp3_sp3_9 C1 C2 C3 C4 180.000 10.0 3 +QFY sp2_sp3_2 O1 C1 C2 C3 120.000 20.0 6 +QFY sp2_sp2_1 O1 C1 N6 C24 0.000 5.0 2 +QFY sp2_sp3_3 C1 N6 C24 C23 120.000 20.0 6 +QFY sp3_sp3_10 N3 C23 C24 N6 180.000 10.0 3 +QFY const_0 C14 C15 C16 N4 0.000 0.0 1 +QFY const_1 C13 C14 C15 C16 0.000 0.0 1 +QFY sp3_sp3_11 C24 C23 N3 C17 180.000 10.0 3 +QFY const_2 C15 C16 N4 C12 0.000 0.0 1 +QFY const_3 C17 C18 N5 C22 180.000 0.0 1 +QFY const_4 C21 C22 N5 C18 0.000 0.0 1 +QFY const_5 C17 C18 C19 C20 180.000 0.0 1 +QFY const_6 C20 C21 C22 N5 0.000 0.0 1 +QFY sp3_sp3_12 C18 C17 N3 C23 -60.000 10.0 3 +QFY sp2_sp3_4 N5 C18 C17 N3 -90.000 20.0 6 +QFY const_7 C19 C20 C21 C22 0.000 0.0 1 +QFY const_8 C18 C19 C20 C21 0.000 0.0 1 +QFY sp3_sp3_13 C12 C11 N3 C17 -60.000 10.0 3 +QFY sp2_sp3_5 N4 C12 C11 N3 -90.000 20.0 6 +QFY const_9 C11 C12 N4 C16 180.000 0.0 1 +QFY const_10 C11 C12 C13 C14 180.000 0.0 1 +QFY const_11 C12 C13 C14 C15 0.000 0.0 1 +QFY sp2_sp2_2 O2 C9 N1 C8 180.000 5.0 1 +QFY sp2_sp2_3 O2 C9 N2 C10 180.000 5.0 1 +QFY sp2_sp3_6 C9 N1 C8 C10 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -448,6 +443,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +QFY plan-8 FE1 0.060 +QFY plan-8 N5 0.060 +QFY plan-8 C22 0.060 +QFY plan-8 C18 0.060 +QFY plan-9 FE1 0.060 +QFY plan-9 N4 0.060 +QFY plan-9 C16 0.060 +QFY plan-9 C12 0.060 QFY plan-1 C11 0.020 QFY plan-1 C12 0.020 QFY plan-1 C13 0.020 @@ -524,14 +527,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -QFY acedrg 289 "dictionary generator" -QFY acedrg_database 12 "data source" -QFY rdkit 2019.09.1 "Chemoinformatics tool" -QFY servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QFY servalcat 0.4.62 'optimization tool' +QFY acedrg 311 'dictionary generator' +QFY 'acedrg_database' 12 'data source' +QFY rdkit 2019.09.1 'Chemoinformatics tool' +QFY servalcat 0.4.93 'optimization tool' +QFY metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QG1.cif b/q/QG1.cif index 84d7281bf6..f24b696ebe 100644 --- a/q/QG1.cif +++ b/q/QG1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level QG1 QG1 . NON-POLYMER 65 33 . data_comp_QG1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,72 +20,72 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QG1 FE1 FE1 FE FE 0.00 24.147 26.414 -15.147 -QG1 C10 C10 C CH1 0 17.710 29.874 -11.603 -QG1 C15 C15 C CR16 0 28.340 25.864 -15.422 -QG1 C17 C17 C CH2 0 24.021 26.927 -12.445 -QG1 C11 C11 C CH2 0 25.103 24.763 -12.929 -QG1 C12 C12 C CR6 0 26.290 25.147 -13.778 -QG1 C14 C14 C CR16 0 28.615 25.558 -14.111 -QG1 O2 O2 O O 0 14.769 31.218 -10.183 -QG1 C9 C9 C CR5 0 15.921 30.849 -10.456 -QG1 N1 N1 N NH1 0 17.032 31.141 -9.756 -QG1 N2 N2 N NH1 0 16.282 30.093 -11.510 -QG1 C8 C8 C CH1 0 18.222 30.508 -10.283 -QG1 C7 C7 C CH2 0 18.775 29.410 -9.373 -QG1 S1 S1 S S2 0 18.022 27.874 -9.901 -QG1 C6 C6 C CH1 0 18.183 28.378 -11.642 -QG1 C5 C5 C CH2 0 17.477 27.421 -12.609 -QG1 C4 C4 C CH2 0 18.135 26.054 -12.834 -QG1 C3 C3 C CH2 0 17.533 25.236 -13.991 -QG1 C2 C2 C CH2 0 18.199 23.899 -14.311 -QG1 C1 C1 C C 0 19.588 24.051 -14.893 -QG1 C24 C24 C CH2 0 21.967 24.518 -14.276 -QG1 O1 O1 O O 0 19.740 24.334 -16.090 -QG1 N6 N6 N NH1 0 20.629 23.953 -14.045 -QG1 C23 C23 C CH2 0 22.633 24.949 -12.974 -QG1 N3 N3 N N30 0 23.930 25.638 -13.176 -QG1 N4 N4 N NRD6 0 26.015 25.447 -15.056 -QG1 C16 C16 C CR16 0 27.038 25.796 -15.850 -QG1 C13 C13 C CR16 0 27.579 25.194 -13.272 -QG1 N5 N5 N NRD6 0 23.633 28.393 -14.331 -QG1 C18 C18 C CR6 0 23.253 28.058 -13.089 -QG1 C22 C22 C CR16 0 22.977 29.392 -14.939 -QG1 C21 C21 C CR16 0 21.945 30.084 -14.359 -QG1 C20 C20 C CR16 0 21.559 29.738 -13.087 -QG1 C19 C19 C CR16 0 22.218 28.711 -12.438 -QG1 H1 H1 H H 0 18.071 30.365 -12.380 -QG1 H2 H2 H H 0 29.029 26.114 -16.015 -QG1 H3 H3 H H 0 23.708 26.806 -11.507 -QG1 H4 H4 H H 0 24.971 27.207 -12.370 -QG1 H5 H5 H H 0 24.874 23.818 -13.132 -QG1 H6 H6 H H 0 25.357 24.797 -11.967 -QG1 H7 H7 H H 0 29.501 25.595 -13.787 -QG1 H8 H8 H H 0 17.016 31.644 -9.056 -QG1 H9 H9 H H 0 15.698 29.799 -12.074 -QG1 H10 H10 H H 0 18.914 31.186 -10.468 -QG1 H11 H11 H H 0 19.760 29.358 -9.456 -QG1 H12 H12 H H 0 18.548 29.599 -8.428 -QG1 H13 H13 H H 0 19.157 28.375 -11.871 -QG1 H14 H14 H H 0 16.567 27.270 -12.278 -QG1 H15 H15 H H 0 17.398 27.871 -13.478 -QG1 H16 H16 H H 0 19.093 26.186 -13.012 -QG1 H17 H17 H H 0 18.062 25.527 -12.009 -QG1 H18 H18 H H 0 16.588 25.068 -13.783 -QG1 H19 H19 H H 0 17.553 25.791 -14.802 -QG1 H20 H20 H H 0 18.243 23.358 -13.494 -QG1 H21 H21 H H 0 17.639 23.416 -14.956 -QG1 H22 H22 H H 0 22.526 23.851 -14.723 -QG1 H23 H23 H H 0 21.889 25.293 -14.869 -QG1 H24 H24 H H 0 20.485 23.577 -13.264 -QG1 H25 H25 H H 0 22.011 25.543 -12.499 -QG1 H26 H26 H H 0 22.759 24.155 -12.409 -QG1 H27 H27 H H 0 26.848 26.006 -16.750 -QG1 H28 H28 H H 0 27.743 24.983 -12.380 -QG1 H29 H29 H H 0 23.243 29.629 -15.813 -QG1 H30 H30 H H 0 21.510 30.780 -14.823 -QG1 H31 H31 H H 0 20.851 30.195 -12.661 -QG1 H32 H32 H H 0 21.973 28.461 -11.575 +QG1 FE1 FE1 FE FE 0.00 24.930 24.633 -16.036 +QG1 C10 C10 C CH1 0 17.495 29.207 -9.661 +QG1 C15 C15 C CR16 0 28.551 24.866 -13.617 +QG1 C17 C17 C CH2 0 24.403 27.373 -15.901 +QG1 C11 C11 C CH2 0 24.591 26.363 -13.651 +QG1 C12 C12 C CR6 0 26.010 25.852 -13.593 +QG1 C14 C14 C CR16 0 28.130 25.597 -12.532 +QG1 O2 O2 O O 0 14.326 29.636 -8.159 +QG1 C9 C9 C CR5 0 15.531 29.527 -8.430 +QG1 N1 N1 N NH1 0 16.553 29.683 -7.570 +QG1 N2 N2 N NH1 0 16.047 29.239 -9.639 +QG1 C8 C8 C CH1 0 17.848 29.444 -8.169 +QG1 C7 C7 C CH2 0 18.547 28.206 -7.607 +QG1 S1 S1 S S2 0 18.018 26.828 -8.616 +QG1 C6 C6 C CH1 0 18.156 27.855 -10.112 +QG1 C5 C5 C CH2 0 17.606 27.153 -11.359 +QG1 C4 C4 C CH2 0 18.436 25.993 -11.926 +QG1 C3 C3 C CH2 0 17.813 25.301 -13.149 +QG1 C2 C2 C CH2 0 18.537 24.064 -13.680 +QG1 C1 C1 C C 0 19.684 24.389 -14.615 +QG1 C24 C24 C CH2 0 22.170 24.479 -14.915 +QG1 O1 O1 O O 0 19.455 24.735 -15.784 +QG1 N6 N6 N NH1 0 20.939 24.272 -14.141 +QG1 C23 C23 C CH2 0 22.548 25.955 -15.008 +QG1 N3 N3 N N30 1 24.005 26.245 -15.013 +QG1 N4 N4 N NRD6 1 26.413 25.133 -14.650 +QG1 C16 C16 C CR16 0 27.669 24.662 -14.649 +QG1 C13 C13 C CR16 0 26.842 26.099 -12.513 +QG1 N5 N5 N NRD6 0 22.870 28.387 -17.478 +QG1 C18 C18 C CR6 0 23.444 28.485 -16.268 +QG1 C22 C22 C CR16 0 22.013 29.349 -17.848 +QG1 C21 C21 C CR16 0 21.699 30.425 -17.059 +QG1 C20 C20 C CR16 0 22.291 30.525 -15.823 +QG1 C19 C19 C CR16 0 23.179 29.546 -15.417 +QG1 H1 H1 H H 0 17.834 29.951 -10.214 +QG1 H2 H2 H H 0 29.424 24.513 -13.654 +QG1 H3 H3 H H 0 25.227 27.797 -15.543 +QG1 H4 H4 H H 0 24.739 26.979 -16.747 +QG1 H5 H5 H H 0 24.048 25.848 -12.997 +QG1 H6 H6 H H 0 24.570 27.309 -13.348 +QG1 H7 H7 H H 0 28.715 25.755 -11.807 +QG1 H8 H8 H H 0 16.429 29.904 -6.745 +QG1 H9 H9 H H 0 15.540 29.105 -10.325 +QG1 H10 H10 H H 0 18.421 30.242 -8.068 +QG1 H11 H11 H H 0 19.530 28.313 -7.654 +QG1 H12 H12 H H 0 18.290 28.062 -6.662 +QG1 H13 H13 H H 0 19.128 28.033 -10.270 +QG1 H14 H14 H H 0 16.711 26.814 -11.144 +QG1 H15 H15 H H 0 17.499 27.825 -12.066 +QG1 H16 H16 H H 0 19.323 26.329 -12.179 +QG1 H17 H17 H H 0 18.568 25.321 -11.222 +QG1 H18 H18 H H 0 16.893 25.042 -12.919 +QG1 H19 H19 H H 0 17.751 25.962 -13.874 +QG1 H20 H20 H H 0 18.872 23.535 -12.924 +QG1 H21 H21 H H 0 17.890 23.508 -14.164 +QG1 H22 H22 H H 0 22.899 23.980 -14.494 +QG1 H23 H23 H H 0 22.046 24.120 -15.818 +QG1 H24 H24 H H 0 21.053 24.061 -13.299 +QG1 H25 H25 H H 0 22.144 26.298 -15.831 +QG1 H26 H26 H H 0 22.128 26.435 -14.260 +QG1 H27 H27 H H 0 27.954 24.159 -15.394 +QG1 H28 H28 H H 0 26.537 26.597 -11.788 +QG1 H29 H29 H H 0 21.608 29.279 -18.697 +QG1 H30 H30 H H 0 21.091 31.081 -17.359 +QG1 H31 H31 H H 0 22.094 31.255 -15.257 +QG1 H32 H32 H H 0 23.589 29.594 -14.583 loop_ _chem_comp_acedrg.comp_id @@ -168,8 +167,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QG1 FE1 N3 SING n 2.1 0.04 2.1 0.04 -QG1 FE1 N4 SING n 2.1 0.04 2.1 0.04 +QG1 FE1 N3 SINGLE n 2.1 0.04 2.1 0.04 +QG1 FE1 N4 SINGLE n 2.1 0.04 2.1 0.04 QG1 C22 C21 SINGLE y 1.373 0.0197 1.373 0.0197 QG1 N5 C22 DOUBLE y 1.342 0.0111 1.342 0.0111 QG1 C21 C20 DOUBLE y 1.373 0.0137 1.373 0.0137 @@ -246,130 +245,135 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QG1 C6 C10 N2 114.000 3.00 -QG1 C6 C10 C8 108.461 1.50 -QG1 C6 C10 H1 110.742 1.50 -QG1 N2 C10 C8 102.833 1.50 -QG1 N2 C10 H1 110.185 1.50 -QG1 C8 C10 H1 110.728 1.50 -QG1 C16 C15 C14 118.363 1.50 -QG1 C16 C15 H2 120.751 1.50 -QG1 C14 C15 H2 120.886 1.50 -QG1 C18 C17 N3 112.308 3.00 -QG1 C18 C17 H3 108.979 1.50 -QG1 C18 C17 H4 108.979 1.50 -QG1 N3 C17 H3 109.248 1.50 -QG1 N3 C17 H4 109.248 1.50 -QG1 H3 C17 H4 107.825 3.00 -QG1 N3 C11 C12 112.308 3.00 -QG1 N3 C11 H5 109.248 1.50 -QG1 N3 C11 H6 109.248 1.50 -QG1 C12 C11 H5 108.979 1.50 -QG1 C12 C11 H6 108.979 1.50 -QG1 H5 C11 H6 107.825 3.00 -QG1 N4 C12 C11 116.424 1.74 -QG1 N4 C12 C13 122.141 1.50 -QG1 C11 C12 C13 121.435 1.76 -QG1 C15 C14 C13 118.981 1.50 -QG1 C15 C14 H7 120.525 1.50 -QG1 C13 C14 H7 120.494 1.50 -QG1 N2 C9 O2 125.896 1.55 -QG1 N2 C9 N1 108.208 1.50 -QG1 O2 C9 N1 125.896 1.55 -QG1 C9 N1 C8 113.758 1.58 -QG1 C9 N1 H8 121.984 3.00 -QG1 C8 N1 H8 124.258 3.00 -QG1 C10 N2 C9 113.758 1.58 -QG1 C10 N2 H9 124.258 3.00 -QG1 C9 N2 H9 121.984 3.00 -QG1 C10 C8 C7 108.476 3.00 -QG1 C10 C8 N1 102.833 1.50 -QG1 C10 C8 H10 110.728 1.50 -QG1 C7 C8 N1 114.000 3.00 -QG1 C7 C8 H10 110.608 1.50 -QG1 N1 C8 H10 110.185 1.50 -QG1 S1 C7 C8 106.405 3.00 -QG1 S1 C7 H11 110.460 1.50 -QG1 S1 C7 H12 110.460 1.50 -QG1 C8 C7 H11 110.391 1.50 -QG1 C8 C7 H12 110.391 1.50 -QG1 H11 C7 H12 108.555 1.50 -QG1 C6 S1 C7 89.912 3.00 -QG1 C5 C6 C10 115.638 3.00 -QG1 C5 C6 S1 112.468 3.00 -QG1 C5 C6 H13 107.958 1.50 -QG1 C10 C6 S1 104.439 3.00 -QG1 C10 C6 H13 108.008 1.50 -QG1 S1 C6 H13 107.905 1.50 -QG1 C4 C5 C6 114.367 3.00 -QG1 C4 C5 H14 108.645 1.50 -QG1 C4 C5 H15 108.645 1.50 -QG1 C6 C5 H14 108.636 1.50 -QG1 C6 C5 H15 108.636 1.50 -QG1 H14 C5 H15 107.591 1.50 -QG1 C3 C4 C5 112.579 3.00 -QG1 C3 C4 H16 108.661 1.50 -QG1 C3 C4 H17 108.661 1.50 -QG1 C5 C4 H16 109.093 1.50 -QG1 C5 C4 H17 109.093 1.50 -QG1 H16 C4 H17 107.572 1.94 -QG1 C2 C3 C4 113.986 3.00 -QG1 C2 C3 H18 108.843 1.50 -QG1 C2 C3 H19 108.843 1.50 -QG1 C4 C3 H18 108.606 1.80 -QG1 C4 C3 H19 108.606 1.80 -QG1 H18 C3 H19 107.566 1.82 -QG1 C1 C2 C3 112.779 1.69 -QG1 C1 C2 H20 108.933 1.50 -QG1 C1 C2 H21 108.933 1.50 -QG1 C3 C2 H20 108.951 1.50 -QG1 C3 C2 H21 108.951 1.50 -QG1 H20 C2 H21 107.827 1.56 -QG1 O1 C1 N6 121.672 1.50 -QG1 O1 C1 C2 121.605 1.50 -QG1 N6 C1 C2 116.724 2.00 -QG1 C23 C24 N6 110.875 3.00 -QG1 C23 C24 H22 109.465 1.50 -QG1 C23 C24 H23 109.465 1.50 -QG1 N6 C24 H22 109.159 1.50 -QG1 N6 C24 H23 109.159 1.50 -QG1 H22 C24 H23 107.969 1.50 -QG1 C24 N6 C1 123.124 2.41 -QG1 C24 N6 H24 118.948 2.54 -QG1 C1 N6 H24 117.928 3.00 -QG1 N3 C23 C24 112.498 3.00 -QG1 N3 C23 H25 108.890 1.50 -QG1 N3 C23 H26 108.890 1.50 -QG1 C24 C23 H25 108.988 1.50 -QG1 C24 C23 H26 108.988 1.50 -QG1 H25 C23 H26 107.919 1.50 -QG1 C17 N3 C23 111.430 1.50 -QG1 C17 N3 C11 110.801 1.56 -QG1 C23 N3 C11 111.430 1.50 -QG1 C16 N4 C12 118.006 1.50 -QG1 N4 C16 C15 123.561 1.50 -QG1 N4 C16 H27 117.950 1.50 -QG1 C15 C16 H27 118.489 1.50 -QG1 C12 C13 C14 118.939 1.50 -QG1 C12 C13 H28 120.404 1.50 -QG1 C14 C13 H28 120.667 1.50 -QG1 C22 N5 C18 118.006 1.50 -QG1 N5 C18 C19 122.141 1.50 -QG1 N5 C18 C17 116.424 1.74 -QG1 C19 C18 C17 121.435 1.76 -QG1 C21 C22 N5 123.561 1.50 -QG1 C21 C22 H29 118.489 1.50 -QG1 N5 C22 H29 117.950 1.50 -QG1 C22 C21 C20 118.363 1.50 -QG1 C22 C21 H30 120.751 1.50 -QG1 C20 C21 H30 120.886 1.50 -QG1 C21 C20 C19 118.981 1.50 -QG1 C21 C20 H31 120.525 1.50 -QG1 C19 C20 H31 120.494 1.50 -QG1 C20 C19 C18 118.939 1.50 -QG1 C20 C19 H32 120.667 1.50 -QG1 C18 C19 H32 120.404 1.50 -QG1 N3 FE1 N4 78.446 3.129 +QG1 FE1 N3 C17 109.47 5.0 +QG1 FE1 N3 C23 109.47 5.0 +QG1 FE1 N3 C11 109.47 5.0 +QG1 FE1 N4 C16 120.9970 5.0 +QG1 FE1 N4 C12 120.9970 5.0 +QG1 C6 C10 N2 114.000 3.00 +QG1 C6 C10 C8 108.461 1.50 +QG1 C6 C10 H1 110.742 1.50 +QG1 N2 C10 C8 102.833 1.50 +QG1 N2 C10 H1 110.185 1.50 +QG1 C8 C10 H1 110.728 1.50 +QG1 C16 C15 C14 118.363 1.50 +QG1 C16 C15 H2 120.751 1.50 +QG1 C14 C15 H2 120.886 1.50 +QG1 C18 C17 N3 112.308 3.00 +QG1 C18 C17 H3 108.979 1.50 +QG1 C18 C17 H4 108.979 1.50 +QG1 N3 C17 H3 109.248 1.50 +QG1 N3 C17 H4 109.248 1.50 +QG1 H3 C17 H4 107.825 3.00 +QG1 N3 C11 C12 112.308 3.00 +QG1 N3 C11 H5 109.248 1.50 +QG1 N3 C11 H6 109.248 1.50 +QG1 C12 C11 H5 108.979 1.50 +QG1 C12 C11 H6 108.979 1.50 +QG1 H5 C11 H6 107.825 3.00 +QG1 N4 C12 C11 116.424 1.74 +QG1 N4 C12 C13 122.141 1.50 +QG1 C11 C12 C13 121.435 1.76 +QG1 C15 C14 C13 118.981 1.50 +QG1 C15 C14 H7 120.525 1.50 +QG1 C13 C14 H7 120.494 1.50 +QG1 N2 C9 O2 125.896 1.55 +QG1 N2 C9 N1 108.208 1.50 +QG1 O2 C9 N1 125.896 1.55 +QG1 C9 N1 C8 113.758 1.58 +QG1 C9 N1 H8 121.984 3.00 +QG1 C8 N1 H8 124.258 3.00 +QG1 C10 N2 C9 113.758 1.58 +QG1 C10 N2 H9 124.258 3.00 +QG1 C9 N2 H9 121.984 3.00 +QG1 C10 C8 C7 108.476 3.00 +QG1 C10 C8 N1 102.833 1.50 +QG1 C10 C8 H10 110.728 1.50 +QG1 C7 C8 N1 114.000 3.00 +QG1 C7 C8 H10 110.608 1.50 +QG1 N1 C8 H10 110.185 1.50 +QG1 S1 C7 C8 106.405 3.00 +QG1 S1 C7 H11 110.460 1.50 +QG1 S1 C7 H12 110.460 1.50 +QG1 C8 C7 H11 110.391 1.50 +QG1 C8 C7 H12 110.391 1.50 +QG1 H11 C7 H12 108.555 1.50 +QG1 C6 S1 C7 89.912 3.00 +QG1 C5 C6 C10 115.638 3.00 +QG1 C5 C6 S1 112.468 3.00 +QG1 C5 C6 H13 107.958 1.50 +QG1 C10 C6 S1 104.439 3.00 +QG1 C10 C6 H13 108.008 1.50 +QG1 S1 C6 H13 107.905 1.50 +QG1 C4 C5 C6 114.367 3.00 +QG1 C4 C5 H14 108.645 1.50 +QG1 C4 C5 H15 108.645 1.50 +QG1 C6 C5 H14 108.636 1.50 +QG1 C6 C5 H15 108.636 1.50 +QG1 H14 C5 H15 107.591 1.50 +QG1 C3 C4 C5 112.579 3.00 +QG1 C3 C4 H16 108.661 1.50 +QG1 C3 C4 H17 108.661 1.50 +QG1 C5 C4 H16 109.093 1.50 +QG1 C5 C4 H17 109.093 1.50 +QG1 H16 C4 H17 107.572 1.94 +QG1 C2 C3 C4 113.986 3.00 +QG1 C2 C3 H18 108.843 1.50 +QG1 C2 C3 H19 108.843 1.50 +QG1 C4 C3 H18 108.606 1.80 +QG1 C4 C3 H19 108.606 1.80 +QG1 H18 C3 H19 107.566 1.82 +QG1 C1 C2 C3 112.779 1.69 +QG1 C1 C2 H20 108.933 1.50 +QG1 C1 C2 H21 108.933 1.50 +QG1 C3 C2 H20 108.951 1.50 +QG1 C3 C2 H21 108.951 1.50 +QG1 H20 C2 H21 107.827 1.56 +QG1 O1 C1 N6 121.672 1.50 +QG1 O1 C1 C2 121.605 1.50 +QG1 N6 C1 C2 116.724 2.00 +QG1 C23 C24 N6 110.875 3.00 +QG1 C23 C24 H22 109.465 1.50 +QG1 C23 C24 H23 109.465 1.50 +QG1 N6 C24 H22 109.159 1.50 +QG1 N6 C24 H23 109.159 1.50 +QG1 H22 C24 H23 107.969 1.50 +QG1 C24 N6 C1 123.124 2.41 +QG1 C24 N6 H24 118.948 2.54 +QG1 C1 N6 H24 117.928 3.00 +QG1 N3 C23 C24 112.498 3.00 +QG1 N3 C23 H25 108.890 1.50 +QG1 N3 C23 H26 108.890 1.50 +QG1 C24 C23 H25 108.988 1.50 +QG1 C24 C23 H26 108.988 1.50 +QG1 H25 C23 H26 107.919 1.50 +QG1 C17 N3 C23 111.430 1.50 +QG1 C17 N3 C11 110.801 1.56 +QG1 C23 N3 C11 111.430 1.50 +QG1 C16 N4 C12 118.006 1.50 +QG1 N4 C16 C15 123.561 1.50 +QG1 N4 C16 H27 117.950 1.50 +QG1 C15 C16 H27 118.489 1.50 +QG1 C12 C13 C14 118.939 1.50 +QG1 C12 C13 H28 120.404 1.50 +QG1 C14 C13 H28 120.667 1.50 +QG1 C22 N5 C18 118.006 1.50 +QG1 N5 C18 C19 122.141 1.50 +QG1 N5 C18 C17 116.424 1.74 +QG1 C19 C18 C17 121.435 1.76 +QG1 C21 C22 N5 123.561 1.50 +QG1 C21 C22 H29 118.489 1.50 +QG1 N5 C22 H29 117.950 1.50 +QG1 C22 C21 C20 118.363 1.50 +QG1 C22 C21 H30 120.751 1.50 +QG1 C20 C21 H30 120.886 1.50 +QG1 C21 C20 C19 118.981 1.50 +QG1 C21 C20 H31 120.525 1.50 +QG1 C19 C20 H31 120.494 1.50 +QG1 C20 C19 C18 118.939 1.50 +QG1 C20 C19 H32 120.667 1.50 +QG1 C18 C19 H32 120.404 1.50 +QG1 N3 FE1 N4 78.45 3.13 loop_ _chem_comp_tor.comp_id @@ -381,51 +385,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QG1 sp3_sp3_88 C6 C10 C8 C7 180.000 10.0 3 -QG1 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 -QG1 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 -QG1 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 -QG1 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 -QG1 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 -QG1 sp3_sp3_79 C4 C5 C6 C10 180.000 10.0 3 -QG1 sp3_sp3_70 C3 C4 C5 C6 180.000 10.0 3 -QG1 sp3_sp3_61 C2 C3 C4 C5 180.000 10.0 3 -QG1 sp3_sp3_52 C1 C2 C3 C4 180.000 10.0 3 -QG1 sp2_sp3_26 O1 C1 C2 C3 120.000 20.0 6 -QG1 sp2_sp2_45 C2 C1 N6 C24 180.000 5.0 2 -QG1 sp2_sp2_48 O1 C1 N6 H24 180.000 5.0 2 -QG1 sp2_sp3_20 C1 N6 C24 C23 120.000 20.0 6 -QG1 sp3_sp3_43 N3 C23 C24 N6 180.000 10.0 3 -QG1 const_sp2_sp2_9 C14 C15 C16 N4 0.000 0.0 1 -QG1 const_12 H2 C15 C16 H27 0.000 0.0 1 -QG1 const_49 C13 C14 C15 C16 0.000 0.0 1 -QG1 const_52 H7 C14 C15 H2 0.000 0.0 1 -QG1 sp3_sp3_31 C24 C23 N3 C17 180.000 10.0 3 -QG1 const_13 C15 C16 N4 C12 0.000 0.0 1 -QG1 const_43 C19 C18 N5 C22 0.000 0.0 1 -QG1 const_25 C21 C22 N5 C18 0.000 0.0 1 -QG1 const_39 N5 C18 C19 C20 0.000 0.0 1 -QG1 const_42 C17 C18 C19 H32 0.000 0.0 1 -QG1 const_27 C20 C21 C22 N5 0.000 0.0 1 -QG1 const_30 H30 C21 C22 H29 0.000 0.0 1 -QG1 sp3_sp3_26 C18 C17 N3 C23 -60.000 10.0 3 -QG1 sp2_sp3_14 N5 C18 C17 N3 -90.000 20.0 6 -QG1 const_31 C19 C20 C21 C22 0.000 0.0 1 -QG1 const_34 H31 C20 C21 H30 0.000 0.0 1 -QG1 const_35 C18 C19 C20 C21 0.000 0.0 1 -QG1 const_38 H32 C19 C20 H31 0.000 0.0 1 -QG1 sp3_sp3_38 C12 C11 N3 C17 -60.000 10.0 3 -QG1 sp2_sp3_32 N4 C12 C11 N3 -90.000 20.0 6 -QG1 const_15 C13 C12 N4 C16 0.000 0.0 1 -QG1 const_17 N4 C12 C13 C14 0.000 0.0 1 -QG1 const_20 C11 C12 C13 H28 0.000 0.0 1 -QG1 const_21 C12 C13 C14 C15 0.000 0.0 1 -QG1 const_24 H28 C13 C14 H7 0.000 0.0 1 -QG1 sp2_sp2_5 N2 C9 N1 C8 0.000 5.0 1 -QG1 sp2_sp2_8 O2 C9 N1 H8 0.000 5.0 1 -QG1 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 -QG1 sp2_sp2_4 O2 C9 N2 H9 0.000 5.0 1 -QG1 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 +QG1 sp3_sp3_1 C6 C10 C8 C7 180.000 10.0 3 +QG1 sp3_sp3_2 N2 C10 C6 C5 60.000 10.0 3 +QG1 sp2_sp3_1 C9 N2 C10 C6 120.000 20.0 6 +QG1 sp3_sp3_3 S1 C7 C8 C10 -60.000 10.0 3 +QG1 sp3_sp3_4 C8 C7 S1 C6 60.000 10.0 3 +QG1 sp3_sp3_5 C5 C6 S1 C7 180.000 10.0 3 +QG1 sp3_sp3_6 C4 C5 C6 C10 180.000 10.0 3 +QG1 sp3_sp3_7 C3 C4 C5 C6 180.000 10.0 3 +QG1 sp3_sp3_8 C2 C3 C4 C5 180.000 10.0 3 +QG1 sp3_sp3_9 C1 C2 C3 C4 180.000 10.0 3 +QG1 sp2_sp3_2 O1 C1 C2 C3 120.000 20.0 6 +QG1 sp2_sp2_1 O1 C1 N6 C24 0.000 5.0 2 +QG1 sp2_sp3_3 C1 N6 C24 C23 120.000 20.0 6 +QG1 sp3_sp3_10 N3 C23 C24 N6 180.000 10.0 3 +QG1 const_0 C14 C15 C16 N4 0.000 0.0 1 +QG1 const_1 C13 C14 C15 C16 0.000 0.0 1 +QG1 sp3_sp3_11 C24 C23 N3 C17 180.000 10.0 3 +QG1 const_2 C15 C16 N4 C12 0.000 0.0 1 +QG1 const_3 C17 C18 N5 C22 180.000 0.0 1 +QG1 const_4 C21 C22 N5 C18 0.000 0.0 1 +QG1 const_5 C17 C18 C19 C20 180.000 0.0 1 +QG1 const_6 C20 C21 C22 N5 0.000 0.0 1 +QG1 sp3_sp3_12 C18 C17 N3 C23 -60.000 10.0 3 +QG1 sp2_sp3_4 N5 C18 C17 N3 -90.000 20.0 6 +QG1 const_7 C19 C20 C21 C22 0.000 0.0 1 +QG1 const_8 C18 C19 C20 C21 0.000 0.0 1 +QG1 sp3_sp3_13 C12 C11 N3 C17 -60.000 10.0 3 +QG1 sp2_sp3_5 N4 C12 C11 N3 -90.000 20.0 6 +QG1 const_9 C11 C12 N4 C16 180.000 0.0 1 +QG1 const_10 C11 C12 C13 C14 180.000 0.0 1 +QG1 const_11 C12 C13 C14 C15 0.000 0.0 1 +QG1 sp2_sp2_2 O2 C9 N1 C8 180.000 5.0 1 +QG1 sp2_sp2_3 O2 C9 N2 C10 180.000 5.0 1 +QG1 sp2_sp3_6 C9 N1 C8 C10 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -445,6 +438,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +QG1 plan-8 FE1 0.060 +QG1 plan-8 N4 0.060 +QG1 plan-8 C16 0.060 +QG1 plan-8 C12 0.060 QG1 plan-1 C11 0.020 QG1 plan-1 C12 0.020 QG1 plan-1 C13 0.020 @@ -521,14 +518,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -QG1 acedrg 290 "dictionary generator" -QG1 acedrg_database 12 "data source" -QG1 rdkit 2019.09.1 "Chemoinformatics tool" -QG1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QG1 servalcat 0.4.62 'optimization tool' +QG1 acedrg 311 'dictionary generator' +QG1 'acedrg_database' 12 'data source' +QG1 rdkit 2019.09.1 'Chemoinformatics tool' +QG1 servalcat 0.4.93 'optimization tool' +QG1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QG4.cif b/q/QG4.cif index 76ac7aba56..6940ca3b6c 100644 --- a/q/QG4.cif +++ b/q/QG4.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level QG4 QG4 . NON-POLYMER 69 36 . data_comp_QG4 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QG4 FE1 FE1 FE FE 1.00 24.603 26.033 -15.936 -QG4 O2 O2 O O 0 14.635 29.819 -8.364 -QG4 C9 C9 C CR5 0 15.816 29.579 -8.654 -QG4 N1 N1 N NH1 0 16.864 29.629 -7.811 -QG4 N2 N2 N NH1 0 16.279 29.232 -9.869 -QG4 C10 C10 C CH1 0 17.717 29.075 -9.919 -QG4 C8 C8 C CH1 0 18.111 29.232 -8.426 -QG4 C7 C7 C CH2 0 18.645 27.900 -7.897 -QG4 S1 S1 S S2 0 17.993 26.623 -8.967 -QG4 C6 C6 C CH1 0 18.250 27.685 -10.422 -QG4 C5 C5 C CH2 0 17.646 27.097 -11.701 -QG4 C4 C4 C CH2 0 18.347 25.872 -12.304 -QG4 C3 C3 C CH2 0 17.675 25.310 -13.567 -QG4 C2 C2 C CH2 0 18.322 24.079 -14.201 -QG4 C1 C1 C C 0 19.567 24.404 -14.999 -QG4 C24 C24 C CH2 0 22.055 24.663 -14.845 -QG4 O1 O1 O O 0 19.474 24.983 -16.094 -QG4 N6 N6 N NH1 0 20.760 24.100 -14.453 -QG4 C23 C23 C CH2 0 22.364 25.877 -13.980 -QG4 N3 N3 N N30 0 23.737 26.413 -14.149 -QG4 C11 C11 C CH2 0 24.718 25.815 -13.205 -QG4 C17 C17 C CH2 0 23.776 27.898 -14.155 -QG4 N4 N4 N NRD6 0 26.101 25.148 -15.080 -QG4 C16 C16 C CR16 0 27.294 24.899 -15.640 -QG4 C15 C15 C CR16 0 28.486 25.027 -14.972 -QG4 C14 C14 C CR16 0 28.460 25.433 -13.660 -QG4 C13 C13 C CR16 0 27.243 25.697 -13.060 -QG4 C12 C12 C CR6 0 26.081 25.549 -13.800 -QG4 N5 N5 N NRD6 0 25.454 27.849 -15.898 -QG4 C18 C18 C CR6 0 24.979 28.509 -14.831 -QG4 C22 C22 C CR16 0 26.517 28.367 -16.530 -QG4 C21 C21 C CR16 0 27.138 29.529 -16.142 -QG4 C20 C20 C CR16 0 26.645 30.201 -15.049 -QG4 C19 C19 C CR16 0 25.549 29.689 -14.383 -QG4 N7 N7 N NSP -1 23.465 26.812 -17.300 -QG4 N8 N8 N NSP 1 22.866 27.242 -18.154 -QG4 N9 N9 N NH1 0 22.220 27.701 -19.117 -QG4 H1 H1 H H 0 16.779 29.862 -6.985 -QG4 H2 H2 H H 0 15.748 29.140 -10.544 -QG4 H3 H3 H H 0 18.112 29.804 -10.455 -QG4 H4 H4 H H 0 18.786 29.944 -8.317 -QG4 H5 H5 H H 0 19.635 27.894 -7.916 -QG4 H6 H6 H H 0 18.347 27.755 -6.964 -QG4 H7 H7 H H 0 19.236 27.774 -10.566 -QG4 H8 H8 H H 0 16.715 26.854 -11.511 -QG4 H9 H9 H H 0 17.627 27.802 -12.382 -QG4 H10 H10 H H 0 19.274 26.113 -12.525 -QG4 H11 H11 H H 0 18.384 25.160 -11.628 -QG4 H12 H12 H H 0 16.744 25.088 -13.345 -QG4 H13 H13 H H 0 17.646 26.025 -14.241 -QG4 H14 H14 H H 0 18.544 23.432 -13.496 -QG4 H15 H15 H H 0 17.670 23.653 -14.797 -QG4 H16 H16 H H 0 22.752 23.986 -14.728 -QG4 H17 H17 H H 0 22.036 24.922 -15.788 -QG4 H18 H18 H H 0 20.777 23.569 -13.756 -QG4 H19 H19 H H 0 22.218 25.636 -13.038 -QG4 H20 H20 H H 0 21.706 26.571 -14.201 -QG4 H21 H21 H H 0 24.371 24.953 -12.853 -QG4 H22 H22 H H 0 24.821 26.396 -12.405 -QG4 H23 H23 H H 0 22.969 28.254 -14.611 -QG4 H24 H24 H H 0 23.716 28.239 -13.222 -QG4 H25 H25 H H 0 27.310 24.620 -16.541 -QG4 H26 H26 H H 0 29.303 24.841 -15.405 -QG4 H27 H27 H H 0 29.263 25.531 -13.174 -QG4 H28 H28 H H 0 27.203 25.974 -12.172 -QG4 H29 H29 H H 0 26.855 27.905 -17.279 -QG4 H30 H30 H H 0 27.885 29.856 -16.614 -QG4 H31 H31 H H 0 27.050 31.002 -14.758 -QG4 H32 H32 H H 0 25.199 30.128 -13.640 -QG4 H33 H33 H H 0 21.481 27.145 -19.250 +QG4 FE1 FE1 FE FE 1.00 25.094 25.529 -16.184 +QG4 O2 O2 O O 0 14.346 29.781 -8.246 +QG4 C9 C9 C CR5 0 15.553 29.634 -8.490 +QG4 N1 N1 N NH1 0 16.558 29.743 -7.602 +QG4 N2 N2 N NH1 0 16.088 29.346 -9.690 +QG4 C10 C10 C CH1 0 17.534 29.256 -9.677 +QG4 C8 C8 C CH1 0 17.860 29.478 -8.175 +QG4 C7 C7 C CH2 0 18.520 28.223 -7.605 +QG4 S1 S1 S S2 0 17.966 26.859 -8.619 +QG4 C6 C6 C CH1 0 18.152 27.878 -10.114 +QG4 C5 C5 C CH2 0 17.590 27.185 -11.360 +QG4 C4 C4 C CH2 0 18.405 26.019 -11.936 +QG4 C3 C3 C CH2 0 17.763 25.329 -13.151 +QG4 C2 C2 C CH2 0 18.486 24.100 -13.716 +QG4 C1 C1 C C 0 19.586 24.434 -14.704 +QG4 C24 C24 C CH2 0 22.055 24.460 -15.145 +QG4 O1 O1 O O 0 19.322 25.048 -15.752 +QG4 N6 N6 N NH1 0 20.847 24.070 -14.399 +QG4 C23 C23 C CH2 0 22.503 25.868 -14.738 +QG4 N3 N3 N N30 1 23.939 26.211 -14.576 +QG4 C11 C11 C CH2 0 24.596 25.518 -13.436 +QG4 C17 C17 C CH2 0 24.152 27.682 -14.519 +QG4 N4 N4 N NRD6 1 26.515 25.315 -14.880 +QG4 C16 C16 C CR16 0 27.833 25.167 -15.089 +QG4 C15 C15 C CR16 0 28.753 25.061 -14.073 +QG4 C14 C14 C CR16 0 28.303 25.104 -12.775 +QG4 C13 C13 C CR16 0 26.951 25.253 -12.535 +QG4 C12 C12 C CR6 0 26.086 25.360 -13.612 +QG4 N5 N5 N NRD6 1 25.745 27.379 -16.321 +QG4 C18 C18 C CR6 0 25.205 28.236 -15.445 +QG4 C22 C22 C CR16 0 26.680 27.851 -17.162 +QG4 C21 C21 C CR16 0 27.107 29.157 -17.163 +QG4 C20 C20 C CR16 0 26.547 30.030 -16.262 +QG4 C19 C19 C CR16 0 25.580 29.568 -15.390 +QG4 N7 N7 N NSP -1 23.901 26.044 -17.625 +QG4 N8 N8 N NSP 1 23.171 26.347 -18.434 +QG4 N9 N9 N NH1 0 22.327 26.648 -19.302 +QG4 H1 H1 H H 0 16.422 29.951 -6.776 +QG4 H2 H2 H H 0 15.595 29.243 -10.391 +QG4 H3 H3 H H 0 17.916 29.986 -10.220 +QG4 H4 H4 H H 0 18.448 30.262 -8.059 +QG4 H5 H5 H H 0 19.506 28.304 -7.641 +QG4 H6 H6 H H 0 18.249 28.087 -6.663 +QG4 H7 H7 H H 0 19.131 28.023 -10.264 +QG4 H8 H8 H H 0 16.693 26.854 -11.142 +QG4 H9 H9 H H 0 17.485 27.859 -12.065 +QG4 H10 H10 H H 0 19.292 26.349 -12.200 +QG4 H11 H11 H H 0 18.541 25.346 -11.233 +QG4 H12 H12 H H 0 16.851 25.059 -12.901 +QG4 H13 H13 H H 0 17.675 25.996 -13.867 +QG4 H14 H14 H H 0 18.861 23.579 -12.973 +QG4 H15 H15 H H 0 17.826 23.531 -14.167 +QG4 H16 H16 H H 0 22.766 23.812 -14.968 +QG4 H17 H17 H H 0 21.865 24.441 -16.105 +QG4 H18 H18 H H 0 20.981 23.549 -13.708 +QG4 H19 H19 H H 0 22.048 26.089 -13.894 +QG4 H20 H20 H H 0 22.128 26.470 -15.417 +QG4 H21 H21 H H 0 24.209 24.616 -13.309 +QG4 H22 H22 H H 0 24.413 26.000 -12.585 +QG4 H23 H23 H H 0 23.302 28.161 -14.704 +QG4 H24 H24 H H 0 24.375 27.962 -13.593 +QG4 H25 H25 H H 0 28.140 25.139 -15.980 +QG4 H26 H26 H H 0 29.671 24.960 -14.263 +QG4 H27 H27 H H 0 28.911 25.033 -12.056 +QG4 H28 H28 H H 0 26.624 25.285 -11.664 +QG4 H29 H29 H H 0 27.065 27.250 -17.778 +QG4 H30 H30 H H 0 27.768 29.447 -17.769 +QG4 H31 H31 H H 0 26.818 30.934 -16.240 +QG4 H32 H32 H H 0 25.187 30.142 -14.771 +QG4 H33 H33 H H 0 21.485 26.616 -18.898 loop_ _chem_comp_acedrg.comp_id @@ -176,10 +175,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QG4 N7 FE1 SING n 1.94 0.01 1.94 0.01 -QG4 FE1 N5 SING n 1.99 0.05 1.99 0.05 -QG4 FE1 N3 SING n 1.99 0.05 1.99 0.05 -QG4 FE1 N4 SING n 1.94 0.01 1.94 0.01 +QG4 N7 FE1 SINGLE n 1.94 0.01 1.94 0.01 +QG4 FE1 N5 SINGLE n 1.99 0.05 1.99 0.05 +QG4 FE1 N3 SINGLE n 1.99 0.05 1.99 0.05 +QG4 FE1 N4 SINGLE n 1.94 0.01 1.94 0.01 QG4 N8 N9 DOUBLE n 1.247 0.0200 1.247 0.0200 QG4 N7 N8 DOUBLE n 1.130 0.0197 1.130 0.0197 QG4 C22 C21 SINGLE y 1.373 0.0197 1.373 0.0197 @@ -259,138 +258,145 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QG4 FE1 N7 N8 180.00 5.0 -QG4 N2 C9 O2 125.896 1.55 -QG4 N2 C9 N1 108.208 1.50 -QG4 O2 C9 N1 125.896 1.55 -QG4 C9 N1 C8 113.758 1.58 -QG4 C9 N1 H1 121.984 3.00 -QG4 C8 N1 H1 124.258 3.00 -QG4 C10 N2 C9 113.758 1.58 -QG4 C10 N2 H2 124.258 3.00 -QG4 C9 N2 H2 121.984 3.00 -QG4 C6 C10 N2 114.000 3.00 -QG4 C6 C10 C8 108.461 1.50 -QG4 C6 C10 H3 110.742 1.50 -QG4 N2 C10 C8 102.833 1.50 -QG4 N2 C10 H3 110.185 1.50 -QG4 C8 C10 H3 110.728 1.50 -QG4 C10 C8 C7 108.476 3.00 -QG4 C10 C8 N1 102.833 1.50 -QG4 C10 C8 H4 110.728 1.50 -QG4 C7 C8 N1 114.000 3.00 -QG4 C7 C8 H4 110.608 1.50 -QG4 N1 C8 H4 110.185 1.50 -QG4 S1 C7 C8 106.405 3.00 -QG4 S1 C7 H5 110.460 1.50 -QG4 S1 C7 H6 110.460 1.50 -QG4 C8 C7 H5 110.391 1.50 -QG4 C8 C7 H6 110.391 1.50 -QG4 H5 C7 H6 108.555 1.50 -QG4 C6 S1 C7 89.912 3.00 -QG4 C5 C6 C10 115.638 3.00 -QG4 C5 C6 S1 112.468 3.00 -QG4 C5 C6 H7 107.958 1.50 -QG4 C10 C6 S1 104.439 3.00 -QG4 C10 C6 H7 108.008 1.50 -QG4 S1 C6 H7 107.905 1.50 -QG4 C4 C5 C6 114.367 3.00 -QG4 C4 C5 H8 108.645 1.50 -QG4 C4 C5 H9 108.645 1.50 -QG4 C6 C5 H8 108.636 1.50 -QG4 C6 C5 H9 108.636 1.50 -QG4 H8 C5 H9 107.591 1.50 -QG4 C3 C4 C5 112.579 3.00 -QG4 C3 C4 H10 108.661 1.50 -QG4 C3 C4 H11 108.661 1.50 -QG4 C5 C4 H10 109.093 1.50 -QG4 C5 C4 H11 109.093 1.50 -QG4 H10 C4 H11 107.572 1.94 -QG4 C2 C3 C4 113.986 3.00 -QG4 C2 C3 H12 108.843 1.50 -QG4 C2 C3 H13 108.843 1.50 -QG4 C4 C3 H12 108.606 1.80 -QG4 C4 C3 H13 108.606 1.80 -QG4 H12 C3 H13 107.566 1.82 -QG4 C1 C2 C3 112.779 1.69 -QG4 C1 C2 H14 108.933 1.50 -QG4 C1 C2 H15 108.933 1.50 -QG4 C3 C2 H14 108.951 1.50 -QG4 C3 C2 H15 108.951 1.50 -QG4 H14 C2 H15 107.827 1.56 -QG4 O1 C1 N6 121.672 1.50 -QG4 O1 C1 C2 121.605 1.50 -QG4 N6 C1 C2 116.724 2.00 -QG4 C23 C24 N6 110.875 3.00 -QG4 C23 C24 H16 109.465 1.50 -QG4 C23 C24 H17 109.465 1.50 -QG4 N6 C24 H16 109.159 1.50 -QG4 N6 C24 H17 109.159 1.50 -QG4 H16 C24 H17 107.969 1.50 -QG4 C24 N6 C1 123.124 2.41 -QG4 C24 N6 H18 118.948 2.54 -QG4 C1 N6 H18 117.928 3.00 -QG4 C24 C23 N3 112.498 3.00 -QG4 C24 C23 H19 108.988 1.50 -QG4 C24 C23 H20 108.988 1.50 -QG4 N3 C23 H19 108.890 1.50 -QG4 N3 C23 H20 108.890 1.50 -QG4 H19 C23 H20 107.919 1.50 -QG4 C17 N3 C23 111.430 1.50 -QG4 C17 N3 C11 110.801 1.56 -QG4 C23 N3 C11 111.430 1.50 -QG4 N3 C11 C12 112.308 3.00 -QG4 N3 C11 H21 109.248 1.50 -QG4 N3 C11 H22 109.248 1.50 -QG4 C12 C11 H21 108.979 1.50 -QG4 C12 C11 H22 108.979 1.50 -QG4 H21 C11 H22 107.825 3.00 -QG4 C18 C17 N3 112.308 3.00 -QG4 C18 C17 H23 108.979 1.50 -QG4 C18 C17 H24 108.979 1.50 -QG4 N3 C17 H23 109.248 1.50 -QG4 N3 C17 H24 109.248 1.50 -QG4 H23 C17 H24 107.825 3.00 -QG4 C16 N4 C12 118.006 1.50 -QG4 N4 C16 C15 123.561 1.50 -QG4 N4 C16 H25 117.950 1.50 -QG4 C15 C16 H25 118.489 1.50 -QG4 C16 C15 C14 118.363 1.50 -QG4 C16 C15 H26 120.751 1.50 -QG4 C14 C15 H26 120.886 1.50 -QG4 C15 C14 C13 118.981 1.50 -QG4 C15 C14 H27 120.525 1.50 -QG4 C13 C14 H27 120.494 1.50 -QG4 C12 C13 C14 118.939 1.50 -QG4 C12 C13 H28 120.404 1.50 -QG4 C14 C13 H28 120.667 1.50 -QG4 N4 C12 C11 116.424 1.74 -QG4 N4 C12 C13 122.141 1.50 -QG4 C11 C12 C13 121.435 1.76 -QG4 C22 N5 C18 118.006 1.50 -QG4 N5 C18 C19 122.141 1.50 -QG4 N5 C18 C17 116.424 1.74 -QG4 C19 C18 C17 121.435 1.76 -QG4 C21 C22 N5 123.561 1.50 -QG4 C21 C22 H29 118.489 1.50 -QG4 N5 C22 H29 117.950 1.50 -QG4 C22 C21 C20 118.363 1.50 -QG4 C22 C21 H30 120.751 1.50 -QG4 C20 C21 H30 120.886 1.50 -QG4 C21 C20 C19 118.981 1.50 -QG4 C21 C20 H31 120.525 1.50 -QG4 C19 C20 H31 120.494 1.50 -QG4 C20 C19 C18 118.939 1.50 -QG4 C20 C19 H32 120.667 1.50 -QG4 C18 C19 H32 120.404 1.50 -QG4 N9 N8 N7 180.000 3.00 -QG4 N8 N9 H33 107.515 3.00 -QG4 N7 FE1 N5 86.983 8.261 -QG4 N7 FE1 N3 86.983 8.261 -QG4 N7 FE1 N4 175.158 14.167 -QG4 N5 FE1 N3 85.192 5.894 -QG4 N5 FE1 N4 86.983 8.261 -QG4 N3 FE1 N4 86.983 8.261 +QG4 FE1 N7 N8 180.00 5.0 +QG4 FE1 N5 C22 120.9970 5.0 +QG4 FE1 N5 C18 120.9970 5.0 +QG4 FE1 N3 C17 109.47 5.0 +QG4 FE1 N3 C23 109.47 5.0 +QG4 FE1 N3 C11 109.47 5.0 +QG4 FE1 N4 C16 120.9970 5.0 +QG4 FE1 N4 C12 120.9970 5.0 +QG4 N2 C9 O2 125.896 1.55 +QG4 N2 C9 N1 108.208 1.50 +QG4 O2 C9 N1 125.896 1.55 +QG4 C9 N1 C8 113.758 1.58 +QG4 C9 N1 H1 121.984 3.00 +QG4 C8 N1 H1 124.258 3.00 +QG4 C10 N2 C9 113.758 1.58 +QG4 C10 N2 H2 124.258 3.00 +QG4 C9 N2 H2 121.984 3.00 +QG4 C6 C10 N2 114.000 3.00 +QG4 C6 C10 C8 108.461 1.50 +QG4 C6 C10 H3 110.742 1.50 +QG4 N2 C10 C8 102.833 1.50 +QG4 N2 C10 H3 110.185 1.50 +QG4 C8 C10 H3 110.728 1.50 +QG4 C10 C8 C7 108.476 3.00 +QG4 C10 C8 N1 102.833 1.50 +QG4 C10 C8 H4 110.728 1.50 +QG4 C7 C8 N1 114.000 3.00 +QG4 C7 C8 H4 110.608 1.50 +QG4 N1 C8 H4 110.185 1.50 +QG4 S1 C7 C8 106.405 3.00 +QG4 S1 C7 H5 110.460 1.50 +QG4 S1 C7 H6 110.460 1.50 +QG4 C8 C7 H5 110.391 1.50 +QG4 C8 C7 H6 110.391 1.50 +QG4 H5 C7 H6 108.555 1.50 +QG4 C6 S1 C7 89.912 3.00 +QG4 C5 C6 C10 115.638 3.00 +QG4 C5 C6 S1 112.468 3.00 +QG4 C5 C6 H7 107.958 1.50 +QG4 C10 C6 S1 104.439 3.00 +QG4 C10 C6 H7 108.008 1.50 +QG4 S1 C6 H7 107.905 1.50 +QG4 C4 C5 C6 114.367 3.00 +QG4 C4 C5 H8 108.645 1.50 +QG4 C4 C5 H9 108.645 1.50 +QG4 C6 C5 H8 108.636 1.50 +QG4 C6 C5 H9 108.636 1.50 +QG4 H8 C5 H9 107.591 1.50 +QG4 C3 C4 C5 112.579 3.00 +QG4 C3 C4 H10 108.661 1.50 +QG4 C3 C4 H11 108.661 1.50 +QG4 C5 C4 H10 109.093 1.50 +QG4 C5 C4 H11 109.093 1.50 +QG4 H10 C4 H11 107.572 1.94 +QG4 C2 C3 C4 113.986 3.00 +QG4 C2 C3 H12 108.843 1.50 +QG4 C2 C3 H13 108.843 1.50 +QG4 C4 C3 H12 108.606 1.80 +QG4 C4 C3 H13 108.606 1.80 +QG4 H12 C3 H13 107.566 1.82 +QG4 C1 C2 C3 112.779 1.69 +QG4 C1 C2 H14 108.933 1.50 +QG4 C1 C2 H15 108.933 1.50 +QG4 C3 C2 H14 108.951 1.50 +QG4 C3 C2 H15 108.951 1.50 +QG4 H14 C2 H15 107.827 1.56 +QG4 O1 C1 N6 121.672 1.50 +QG4 O1 C1 C2 121.605 1.50 +QG4 N6 C1 C2 116.724 2.00 +QG4 C23 C24 N6 110.875 3.00 +QG4 C23 C24 H16 109.465 1.50 +QG4 C23 C24 H17 109.465 1.50 +QG4 N6 C24 H16 109.159 1.50 +QG4 N6 C24 H17 109.159 1.50 +QG4 H16 C24 H17 107.969 1.50 +QG4 C24 N6 C1 123.124 2.41 +QG4 C24 N6 H18 118.948 2.54 +QG4 C1 N6 H18 117.928 3.00 +QG4 C24 C23 N3 112.498 3.00 +QG4 C24 C23 H19 108.988 1.50 +QG4 C24 C23 H20 108.988 1.50 +QG4 N3 C23 H19 108.890 1.50 +QG4 N3 C23 H20 108.890 1.50 +QG4 H19 C23 H20 107.919 1.50 +QG4 C17 N3 C23 111.430 1.50 +QG4 C17 N3 C11 110.801 1.56 +QG4 C23 N3 C11 111.430 1.50 +QG4 N3 C11 C12 112.308 3.00 +QG4 N3 C11 H21 109.248 1.50 +QG4 N3 C11 H22 109.248 1.50 +QG4 C12 C11 H21 108.979 1.50 +QG4 C12 C11 H22 108.979 1.50 +QG4 H21 C11 H22 107.825 3.00 +QG4 C18 C17 N3 112.308 3.00 +QG4 C18 C17 H23 108.979 1.50 +QG4 C18 C17 H24 108.979 1.50 +QG4 N3 C17 H23 109.248 1.50 +QG4 N3 C17 H24 109.248 1.50 +QG4 H23 C17 H24 107.825 3.00 +QG4 C16 N4 C12 118.006 1.50 +QG4 N4 C16 C15 123.561 1.50 +QG4 N4 C16 H25 117.950 1.50 +QG4 C15 C16 H25 118.489 1.50 +QG4 C16 C15 C14 118.363 1.50 +QG4 C16 C15 H26 120.751 1.50 +QG4 C14 C15 H26 120.886 1.50 +QG4 C15 C14 C13 118.981 1.50 +QG4 C15 C14 H27 120.525 1.50 +QG4 C13 C14 H27 120.494 1.50 +QG4 C12 C13 C14 118.939 1.50 +QG4 C12 C13 H28 120.404 1.50 +QG4 C14 C13 H28 120.667 1.50 +QG4 N4 C12 C11 116.424 1.74 +QG4 N4 C12 C13 122.141 1.50 +QG4 C11 C12 C13 121.435 1.76 +QG4 C22 N5 C18 118.006 1.50 +QG4 N5 C18 C19 122.141 1.50 +QG4 N5 C18 C17 116.424 1.74 +QG4 C19 C18 C17 121.435 1.76 +QG4 C21 C22 N5 123.561 1.50 +QG4 C21 C22 H29 118.489 1.50 +QG4 N5 C22 H29 117.950 1.50 +QG4 C22 C21 C20 118.363 1.50 +QG4 C22 C21 H30 120.751 1.50 +QG4 C20 C21 H30 120.886 1.50 +QG4 C21 C20 C19 118.981 1.50 +QG4 C21 C20 H31 120.525 1.50 +QG4 C19 C20 H31 120.494 1.50 +QG4 C20 C19 C18 118.939 1.50 +QG4 C20 C19 H32 120.667 1.50 +QG4 C18 C19 H32 120.404 1.50 +QG4 N9 N8 N7 180.000 3.00 +QG4 N8 N9 H33 107.515 3.00 +QG4 N7 FE1 N5 86.98 8.26 +QG4 N7 FE1 N3 86.98 8.26 +QG4 N7 FE1 N4 175.16 14.17 +QG4 N5 FE1 N3 85.19 5.89 +QG4 N5 FE1 N4 86.98 8.26 +QG4 N3 FE1 N4 86.98 8.26 loop_ _chem_comp_tor.comp_id @@ -402,52 +408,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QG4 sp3_sp3_70 C2 C3 C4 C5 180.000 10.0 3 -QG4 sp3_sp3_61 C1 C2 C3 C4 180.000 10.0 3 -QG4 sp2_sp3_26 O1 C1 C2 C3 120.000 20.0 6 -QG4 sp2_sp2_45 C2 C1 N6 C24 180.000 5.0 2 -QG4 sp2_sp2_48 O1 C1 N6 H18 180.000 5.0 2 -QG4 sp2_sp3_20 C1 N6 C24 C23 120.000 20.0 6 -QG4 sp3_sp3_34 N3 C23 C24 N6 180.000 10.0 3 -QG4 sp3_sp3_50 C24 C23 N3 C17 -60.000 10.0 3 -QG4 sp3_sp3_55 C12 C11 N3 C17 180.000 10.0 3 -QG4 sp3_sp3_43 C18 C17 N3 C23 180.000 10.0 3 -QG4 sp2_sp3_32 N4 C12 C11 N3 -90.000 20.0 6 -QG4 sp2_sp2_49 N2 C9 N1 C8 0.000 5.0 1 -QG4 sp2_sp2_52 O2 C9 N1 H1 0.000 5.0 1 -QG4 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 -QG4 sp2_sp2_4 O2 C9 N2 H2 0.000 5.0 1 -QG4 sp2_sp3_14 N5 C18 C17 N3 -90.000 20.0 6 -QG4 const_sp2_sp2_5 C15 C16 N4 C12 0.000 0.0 1 -QG4 const_43 C13 C12 N4 C16 0.000 0.0 1 -QG4 const_sp2_sp2_7 C14 C15 C16 N4 0.000 0.0 1 -QG4 const_10 H26 C15 C16 H25 0.000 0.0 1 -QG4 const_11 C13 C14 C15 C16 0.000 0.0 1 -QG4 const_14 H27 C14 C15 H26 0.000 0.0 1 -QG4 const_15 C12 C13 C14 C15 0.000 0.0 1 -QG4 const_18 H28 C13 C14 H27 0.000 0.0 1 -QG4 const_19 N4 C12 C13 C14 0.000 0.0 1 -QG4 const_22 C11 C12 C13 H28 0.000 0.0 1 -QG4 const_41 C19 C18 N5 C22 0.000 0.0 1 -QG4 const_23 C21 C22 N5 C18 0.000 0.0 1 -QG4 const_37 N5 C18 C19 C20 0.000 0.0 1 -QG4 const_40 C17 C18 C19 H32 0.000 0.0 1 -QG4 const_25 C20 C21 C22 N5 0.000 0.0 1 -QG4 const_28 H30 C21 C22 H29 0.000 0.0 1 -QG4 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 -QG4 const_29 C19 C20 C21 C22 0.000 0.0 1 -QG4 const_32 H31 C20 C21 H30 0.000 0.0 1 -QG4 const_33 C18 C19 C20 C21 0.000 0.0 1 -QG4 const_36 H32 C19 C20 H31 0.000 0.0 1 -QG4 other_tor_1 N7 N8 N9 H33 90.000 20.0 1 -QG4 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 -QG4 sp3_sp3_25 C6 C10 C8 C7 60.000 10.0 3 -QG4 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 -QG4 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 -QG4 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 -QG4 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 -QG4 sp3_sp3_88 C4 C5 C6 C10 180.000 10.0 3 -QG4 sp3_sp3_79 C3 C4 C5 C6 180.000 10.0 3 +QG4 sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +QG4 sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +QG4 sp2_sp3_1 O1 C1 C2 C3 120.000 20.0 6 +QG4 sp2_sp2_1 O1 C1 N6 C24 0.000 5.0 2 +QG4 sp2_sp3_2 C1 N6 C24 C23 120.000 20.0 6 +QG4 sp3_sp3_3 N3 C23 C24 N6 180.000 10.0 3 +QG4 sp3_sp3_4 C24 C23 N3 C17 -60.000 10.0 3 +QG4 sp3_sp3_5 C12 C11 N3 C17 180.000 10.0 3 +QG4 sp3_sp3_6 C18 C17 N3 C23 180.000 10.0 3 +QG4 sp2_sp3_3 N4 C12 C11 N3 -90.000 20.0 6 +QG4 sp2_sp2_2 O2 C9 N1 C8 180.000 5.0 1 +QG4 sp2_sp2_3 O2 C9 N2 C10 180.000 5.0 1 +QG4 sp2_sp3_4 N5 C18 C17 N3 -90.000 20.0 6 +QG4 const_0 C15 C16 N4 C12 0.000 0.0 1 +QG4 const_1 C11 C12 N4 C16 180.000 0.0 1 +QG4 const_2 C14 C15 C16 N4 0.000 0.0 1 +QG4 const_3 C13 C14 C15 C16 0.000 0.0 1 +QG4 const_4 C12 C13 C14 C15 0.000 0.0 1 +QG4 const_5 C11 C12 C13 C14 180.000 0.0 1 +QG4 const_6 C17 C18 N5 C22 180.000 0.0 1 +QG4 const_7 C21 C22 N5 C18 0.000 0.0 1 +QG4 const_8 C17 C18 C19 C20 180.000 0.0 1 +QG4 const_9 C20 C21 C22 N5 0.000 0.0 1 +QG4 sp2_sp3_5 C9 N1 C8 C10 0.000 20.0 6 +QG4 const_10 C19 C20 C21 C22 0.000 0.0 1 +QG4 const_11 C18 C19 C20 C21 0.000 0.0 1 +QG4 sp2_sp3_6 C9 N2 C10 C6 120.000 20.0 6 +QG4 sp3_sp3_7 C6 C10 C8 C7 60.000 10.0 3 +QG4 sp3_sp3_8 N2 C10 C6 C5 60.000 10.0 3 +QG4 sp3_sp3_9 S1 C7 C8 C10 -60.000 10.0 3 +QG4 sp3_sp3_10 C8 C7 S1 C6 60.000 10.0 3 +QG4 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 +QG4 sp3_sp3_12 C4 C5 C6 C10 180.000 10.0 3 +QG4 sp3_sp3_13 C3 C4 C5 C6 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -467,6 +461,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +QG4 plan-8 FE1 0.060 +QG4 plan-8 N5 0.060 +QG4 plan-8 C22 0.060 +QG4 plan-8 C18 0.060 +QG4 plan-9 FE1 0.060 +QG4 plan-9 N4 0.060 +QG4 plan-9 C16 0.060 +QG4 plan-9 C12 0.060 QG4 plan-1 C11 0.020 QG4 plan-1 C12 0.020 QG4 plan-1 C13 0.020 @@ -543,14 +545,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -QG4 acedrg 290 "dictionary generator" -QG4 acedrg_database 12 "data source" -QG4 rdkit 2019.09.1 "Chemoinformatics tool" -QG4 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QG4 servalcat 0.4.62 'optimization tool' +QG4 acedrg 311 'dictionary generator' +QG4 'acedrg_database' 12 'data source' +QG4 rdkit 2019.09.1 'Chemoinformatics tool' +QG4 servalcat 0.4.93 'optimization tool' +QG4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QHL.cif b/q/QHL.cif index d42a08cbfb..9459c145a0 100644 --- a/q/QHL.cif +++ b/q/QHL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level QHL QHL delta-[Ru(tap2-dppz-CN)]2+ NON-POLYMER 73 52 . data_comp_QHL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,80 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QHL RU RU RU RU 0.00 22.450 30.865 1.393 -QHL C1 C1 C CR66 0 22.867 30.475 4.075 -QHL C10 C10 C CR66 0 24.091 30.007 3.415 -QHL C11 C11 C CR16 0 26.364 29.141 2.158 -QHL C12 C12 C CR16 0 25.185 29.465 1.476 -QHL C13 C13 C CR66 0 26.254 29.702 7.678 -QHL C14 C14 C CR16 0 27.395 29.402 8.470 -QHL C15 C15 C CR66 0 25.064 30.155 8.322 -QHL C16 C16 C CR16 0 25.050 30.293 9.715 -QHL C17 C17 C CR6 0 26.172 29.995 10.460 -QHL C18 C18 C CR16 0 27.346 29.549 9.824 -QHL C19 C19 C CR66 0 21.904 28.820 -0.323 -QHL C2 C2 C CR16 0 20.692 31.172 3.901 -QHL C20 C20 C CR16 0 20.819 28.191 1.600 -QHL C21 C21 C CR16 0 20.382 27.016 0.983 -QHL C22 C22 C CR66 0 21.457 27.618 -0.952 -QHL C23 C23 C CR16 0 21.818 27.353 -2.308 -QHL C24 C24 C CR16 0 22.575 28.215 -3.011 -QHL C25 C25 C CR66 0 23.048 29.430 -2.430 -QHL C26 C26 C CR66 0 22.716 29.744 -1.077 -QHL C27 C27 C CR16 0 24.226 31.393 -2.585 -QHL C28 C28 C CR16 0 23.902 31.701 -1.262 -QHL C29 C29 C CR66 0 22.322 33.608 1.511 -QHL C3 C3 C CR16 0 20.571 31.345 5.286 -QHL C30 C30 C CR16 0 24.474 33.187 2.189 -QHL C31 C31 C CR16 0 24.684 34.549 2.414 -QHL C32 C32 C CR66 0 22.539 35.002 1.739 -QHL C33 C33 C CR16 0 21.487 35.934 1.486 -QHL C34 C34 C CR16 0 20.287 35.528 1.034 -QHL C35 C35 C CR66 0 20.016 34.147 0.788 -QHL C36 C36 C CR66 0 21.033 33.172 1.025 -QHL C37 C37 C CR16 0 18.587 32.482 0.119 -QHL C38 C38 C CR16 0 19.580 31.527 0.350 -QHL C39 C39 C CSP 0 26.147 30.141 11.894 -QHL C4 C4 C CR16 0 21.650 31.065 6.079 -QHL C5 C5 C CR66 0 22.838 30.618 5.489 -QHL C6 C6 C CR66 0 24.021 30.304 6.289 -QHL C7 C7 C CR66 0 25.212 29.851 5.646 -QHL C8 C8 C CR66 0 25.241 29.703 4.191 -QHL C9 C9 C CR16 0 26.389 29.262 3.521 -QHL N1 N1 N NRD6 0 24.077 29.888 2.065 -QHL N10 N10 N NRD6 0 23.751 35.446 2.199 -QHL N11 N11 N NRD6 0 18.784 33.762 0.328 -QHL N12 N12 N NRD6 0 20.785 31.857 0.795 -QHL N2 N2 N NRD6 0 21.795 30.755 3.297 -QHL N3 N3 N NRD6 0 23.952 30.452 7.609 -QHL N4 N4 N NRD6 0 26.311 29.555 6.336 -QHL N5 N5 N NRD6 0 21.568 29.083 0.966 -QHL N6 N6 N NRD6 0 20.685 26.723 -0.259 -QHL N7 N7 N NRD6 0 23.818 30.291 -3.168 -QHL N74 N74 N NSP 0 26.126 30.285 13.028 -QHL N8 N8 N NRD6 0 23.160 30.897 -0.513 -QHL N9 N9 N NRD6 0 23.316 32.712 1.750 -QHL H1 H1 H H 0 27.123 28.846 1.686 -QHL H2 H2 H H 0 25.178 29.378 0.538 -QHL H3 H3 H H 0 28.187 29.102 8.055 -QHL H4 H4 H H 0 24.268 30.591 10.142 -QHL H5 H5 H H 0 28.109 29.347 10.336 -QHL H6 H6 H H 0 19.944 31.368 3.364 -QHL H7 H7 H H 0 20.573 28.357 2.503 -QHL H8 H8 H H 0 19.847 26.406 1.480 -QHL H9 H9 H H 0 21.519 26.558 -2.719 -QHL H10 H10 H H 0 22.797 28.013 -3.905 -QHL H11 H11 H H 0 24.761 32.002 -3.082 -QHL H12 H12 H H 0 24.223 32.513 -0.885 -QHL H13 H13 H H 0 19.762 31.647 5.660 -QHL H14 H14 H H 0 25.182 32.577 2.364 -QHL H15 H15 H H 0 25.532 34.839 2.733 -QHL H16 H16 H H 0 21.638 36.852 1.638 -QHL H17 H17 H H 0 19.612 36.166 0.875 -QHL H18 H18 H H 0 17.738 32.196 -0.201 -QHL H19 H19 H H 0 19.385 30.612 0.182 -QHL H20 H20 H H 0 21.587 31.175 7.013 -QHL H21 H21 H H 0 27.173 29.048 3.997 +QHL RU RU RU RU 0.00 22.523 31.074 1.342 +QHL C1 C1 C CR66 0 23.011 30.670 4.081 +QHL C10 C10 C CR66 0 24.220 30.204 3.407 +QHL C11 C11 C CR16 0 26.462 29.342 2.105 +QHL C12 C12 C CR16 0 25.334 29.841 1.440 +QHL C13 C13 C CR66 0 26.175 29.187 7.654 +QHL C14 C14 C CR16 0 27.257 28.701 8.437 +QHL C15 C15 C CR66 0 24.994 29.642 8.314 +QHL C16 C16 C CR16 0 24.931 29.600 9.712 +QHL C17 C17 C CR6 0 25.997 29.123 10.446 +QHL C18 C18 C CR16 0 27.161 28.674 9.796 +QHL C19 C19 C CR66 0 22.006 28.821 -0.214 +QHL C2 C2 C CR16 0 20.903 31.548 3.909 +QHL C20 C20 C CR16 0 21.086 28.323 1.827 +QHL C21 C21 C CR16 0 20.672 27.078 1.340 +QHL C22 C22 C CR66 0 21.587 27.557 -0.711 +QHL C23 C23 C CR16 0 21.880 27.203 -2.064 +QHL C24 C24 C CR16 0 22.546 28.045 -2.877 +QHL C25 C25 C CR66 0 22.985 29.325 -2.419 +QHL C26 C26 C CR66 0 22.714 29.717 -1.080 +QHL C27 C27 C CR16 0 24.037 31.335 -2.772 +QHL C28 C28 C CR16 0 23.770 31.719 -1.453 +QHL C29 C29 C CR66 0 22.221 33.838 1.186 +QHL C3 C3 C CR16 0 20.730 31.552 5.299 +QHL C30 C30 C CR16 0 24.393 33.544 1.860 +QHL C31 C31 C CR16 0 24.565 34.931 1.922 +QHL C32 C32 C CR66 0 22.394 35.248 1.248 +QHL C33 C33 C CR16 0 21.299 36.104 0.913 +QHL C34 C34 C CR16 0 20.108 35.600 0.539 +QHL C35 C35 C CR66 0 19.891 34.190 0.464 +QHL C36 C36 C CR66 0 20.953 33.303 0.788 +QHL C37 C37 C CR16 0 18.540 32.383 0.033 +QHL C38 C38 C CR16 0 19.587 31.512 0.354 +QHL C39 C39 C CSP 0 25.921 29.084 11.886 +QHL C4 C4 C CR16 0 21.748 31.092 6.092 +QHL C5 C5 C CR66 0 22.929 30.634 5.494 +QHL C6 C6 C CR66 0 24.052 30.132 6.285 +QHL C7 C7 C CR66 0 25.234 29.675 5.627 +QHL C8 C8 C CR66 0 25.311 29.715 4.166 +QHL C9 C9 C CR16 0 26.448 29.280 3.473 +QHL N1 N1 N NRD6 1 24.240 30.264 2.055 +QHL N10 N10 N NRD6 0 23.601 35.773 1.627 +QHL N11 N11 N NRD6 0 18.673 33.689 0.082 +QHL N12 N12 N NRD6 1 20.778 31.960 0.727 +QHL N2 N2 N NRD6 1 22.002 31.124 3.302 +QHL N3 N3 N NRD6 0 23.938 30.113 7.611 +QHL N4 N4 N NRD6 0 26.278 29.210 6.307 +QHL N5 N5 N NRD6 1 21.744 29.186 1.066 +QHL N6 N6 N NRD6 0 20.909 26.691 0.107 +QHL N7 N7 N NRD6 0 23.662 30.173 -3.256 +QHL N74 N74 N NSP 0 25.862 29.052 13.027 +QHL N8 N8 N NRD6 1 23.118 30.925 -0.616 +QHL N9 N9 N NRD6 1 23.240 33.000 1.498 +QHL H1 H1 H H 0 27.215 29.055 1.618 +QHL H2 H2 H H 0 25.355 29.879 0.500 +QHL H3 H3 H H 0 28.042 28.398 8.012 +QHL H4 H4 H H 0 24.155 29.899 10.148 +QHL H5 H5 H H 0 27.886 28.350 10.302 +QHL H6 H6 H H 0 20.198 31.865 3.374 +QHL H7 H7 H H 0 20.890 28.557 2.728 +QHL H8 H8 H H 0 20.203 26.490 1.921 +QHL H9 H9 H H 0 21.602 26.364 -2.393 +QHL H10 H10 H H 0 22.725 27.786 -3.766 +QHL H11 H11 H H 0 24.508 31.936 -3.339 +QHL H12 H12 H H 0 24.063 32.571 -1.150 +QHL H13 H13 H H 0 19.928 31.864 5.679 +QHL H14 H14 H H 0 25.123 32.976 2.083 +QHL H15 H15 H H 0 25.410 35.279 2.186 +QHL H16 H16 H H 0 21.415 37.039 0.954 +QHL H17 H17 H H 0 19.403 36.188 0.324 +QHL H18 H18 H H 0 17.702 32.019 -0.229 +QHL H19 H19 H H 0 19.441 30.574 0.303 +QHL H20 H20 H H 0 21.648 31.088 7.029 +QHL H21 H21 H H 0 27.197 28.947 3.936 loop_ _chem_comp_acedrg.comp_id @@ -184,12 +183,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QHL N8 RU SING n 2.07 0.06 2.07 0.06 -QHL N12 RU SING n 2.07 0.06 2.07 0.06 -QHL N5 RU SING n 2.07 0.06 2.07 0.06 -QHL RU N9 SING n 2.07 0.06 2.07 0.06 -QHL RU N1 SING n 2.07 0.06 2.07 0.06 -QHL RU N2 SING n 2.07 0.06 2.07 0.06 +QHL N8 RU SINGLE n 2.07 0.06 2.07 0.06 +QHL N12 RU SINGLE n 2.07 0.06 2.07 0.06 +QHL N5 RU SINGLE n 2.07 0.06 2.07 0.06 +QHL RU N9 SINGLE n 2.07 0.06 2.07 0.06 +QHL RU N1 SINGLE n 2.07 0.06 2.07 0.06 +QHL RU N2 SINGLE n 2.07 0.06 2.07 0.06 QHL C27 N7 DOUBLE y 1.312 0.0100 1.312 0.0100 QHL C25 N7 SINGLE y 1.370 0.0100 1.370 0.0100 QHL C24 C25 DOUBLE y 1.427 0.0100 1.427 0.0100 @@ -279,148 +278,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QHL N2 C1 C10 117.460 1.50 -QHL N2 C1 C5 122.586 1.50 -QHL C10 C1 C5 119.954 1.50 -QHL N1 C10 C1 117.460 1.50 -QHL N1 C10 C8 122.586 1.50 -QHL C1 C10 C8 119.954 1.50 -QHL C12 C11 C9 118.678 1.50 -QHL C12 C11 H1 120.472 1.50 -QHL C9 C11 H1 120.850 1.50 -QHL N1 C12 C11 124.071 1.50 -QHL N1 C12 H2 117.760 1.50 -QHL C11 C12 H2 118.169 1.50 -QHL N4 C13 C15 121.394 1.50 -QHL N4 C13 C14 119.252 1.50 -QHL C15 C13 C14 119.354 1.50 -QHL C13 C14 C18 120.469 1.50 -QHL C13 C14 H3 119.597 1.53 -QHL C18 C14 H3 119.934 1.50 -QHL N3 C15 C13 121.394 1.50 -QHL N3 C15 C16 119.199 1.50 -QHL C13 C15 C16 119.408 1.50 -QHL C15 C16 C17 120.323 1.50 -QHL C15 C16 H4 119.539 1.63 -QHL C17 C16 H4 120.138 1.50 -QHL C16 C17 C18 119.761 1.50 -QHL C16 C17 C39 120.411 2.79 -QHL C18 C17 C39 119.828 1.50 -QHL C14 C18 C17 120.685 1.50 -QHL C14 C18 H5 119.329 1.50 -QHL C17 C18 H5 119.985 1.50 -QHL C26 C19 C22 119.877 1.50 -QHL C26 C19 N5 119.908 1.50 -QHL C22 C19 N5 120.215 1.50 -QHL N2 C2 C3 124.071 1.50 -QHL N2 C2 H6 117.760 1.50 -QHL C3 C2 H6 118.169 1.50 -QHL N5 C20 C21 122.153 1.50 -QHL N5 C20 H7 118.851 3.00 -QHL C21 C20 H7 118.996 2.52 -QHL N6 C21 C20 122.209 1.50 -QHL N6 C21 H8 118.759 1.50 -QHL C20 C21 H8 119.032 2.52 -QHL C23 C22 C19 119.625 1.50 -QHL C23 C22 N6 120.160 1.50 -QHL C19 C22 N6 120.215 1.50 -QHL C24 C23 C22 120.498 1.50 -QHL C24 C23 H9 119.806 1.50 -QHL C22 C23 H9 119.696 1.50 -QHL C25 C24 C23 120.498 1.50 -QHL C25 C24 H10 119.696 1.50 -QHL C23 C24 H10 119.806 1.50 -QHL N7 C25 C24 120.160 1.50 -QHL N7 C25 C26 120.215 1.50 -QHL C24 C25 C26 119.625 1.50 -QHL C25 C26 N8 120.215 1.50 -QHL C25 C26 C19 119.877 1.50 -QHL N8 C26 C19 119.908 1.50 -QHL N7 C27 C28 122.209 1.50 -QHL N7 C27 H11 118.759 1.50 -QHL C28 C27 H11 119.032 2.52 -QHL C27 C28 N8 122.153 1.50 -QHL C27 C28 H12 118.996 2.52 -QHL N8 C28 H12 118.851 3.00 -QHL C36 C29 C32 119.877 1.50 -QHL C36 C29 N9 119.908 1.50 -QHL C32 C29 N9 120.215 1.50 -QHL C2 C3 C4 118.678 1.50 -QHL C2 C3 H13 120.472 1.50 -QHL C4 C3 H13 120.850 1.50 -QHL N9 C30 C31 122.153 1.50 -QHL N9 C30 H14 118.851 3.00 -QHL C31 C30 H14 118.996 2.52 -QHL N10 C31 C30 122.209 1.50 -QHL N10 C31 H15 118.759 1.50 -QHL C30 C31 H15 119.032 2.52 -QHL C33 C32 C29 119.625 1.50 -QHL C33 C32 N10 120.160 1.50 -QHL C29 C32 N10 120.215 1.50 -QHL C34 C33 C32 120.498 1.50 -QHL C34 C33 H16 119.806 1.50 -QHL C32 C33 H16 119.696 1.50 -QHL C35 C34 C33 120.498 1.50 -QHL C35 C34 H17 119.696 1.50 -QHL C33 C34 H17 119.806 1.50 -QHL N11 C35 C34 120.160 1.50 -QHL N11 C35 C36 120.215 1.50 -QHL C34 C35 C36 119.625 1.50 -QHL C35 C36 N12 120.215 1.50 -QHL C35 C36 C29 119.877 1.50 -QHL N12 C36 C29 119.908 1.50 -QHL N11 C37 C38 122.209 1.50 -QHL N11 C37 H18 118.759 1.50 -QHL C38 C37 H18 119.032 2.52 -QHL C37 C38 N12 122.153 1.50 -QHL C37 C38 H19 118.996 2.52 -QHL N12 C38 H19 118.851 3.00 -QHL C17 C39 N74 178.552 1.50 -QHL C3 C4 C5 119.240 1.50 -QHL C3 C4 H20 120.391 1.50 -QHL C5 C4 H20 120.369 1.50 -QHL C1 C5 C4 118.239 1.50 -QHL C1 C5 C6 120.424 1.50 -QHL C4 C5 C6 121.337 1.50 -QHL C5 C6 C7 119.623 1.50 -QHL C5 C6 N3 118.567 1.50 -QHL C7 C6 N3 121.811 1.50 -QHL C8 C7 C6 119.623 1.50 -QHL C8 C7 N4 118.567 1.50 -QHL C6 C7 N4 121.811 1.50 -QHL C10 C8 C9 118.239 1.50 -QHL C10 C8 C7 120.424 1.50 -QHL C9 C8 C7 121.337 1.50 -QHL C11 C9 C8 119.240 1.50 -QHL C11 C9 H21 120.391 1.50 -QHL C8 C9 H21 120.369 1.50 -QHL C12 N1 C10 117.185 1.50 -QHL C32 N10 C31 117.496 1.50 -QHL C37 N11 C35 117.496 1.50 -QHL C38 N12 C36 117.711 1.50 -QHL C2 N2 C1 117.185 1.50 -QHL C6 N3 C15 116.796 1.50 -QHL C7 N4 C13 116.796 1.50 -QHL C19 N5 C20 117.711 1.50 -QHL C22 N6 C21 117.496 1.50 -QHL C27 N7 C25 117.496 1.50 -QHL C28 N8 C26 117.711 1.50 -QHL C29 N9 C30 117.711 1.50 -QHL N12 RU N9 90.003 2.689 -QHL N12 RU N1 180.0 3.121 -QHL N12 RU N2 90.003 2.689 -QHL N12 RU N5 90.003 2.689 -QHL N12 RU N8 90.003 2.689 -QHL N9 RU N1 90.003 2.689 -QHL N9 RU N2 90.003 2.689 -QHL N9 RU N5 180.0 3.121 -QHL N9 RU N8 90.003 2.689 -QHL N1 RU N2 90.003 2.689 -QHL N1 RU N5 90.003 2.689 -QHL N1 RU N8 90.003 2.689 -QHL N2 RU N5 90.003 2.689 -QHL N2 RU N8 180.0 3.121 -QHL N5 RU N8 90.003 2.689 +QHL RU N8 C28 121.1445 5.0 +QHL RU N8 C26 121.1445 5.0 +QHL RU N12 C38 121.1445 5.0 +QHL RU N12 C36 121.1445 5.0 +QHL RU N5 C19 121.1445 5.0 +QHL RU N5 C20 121.1445 5.0 +QHL RU N9 C29 121.1445 5.0 +QHL RU N9 C30 121.1445 5.0 +QHL RU N1 C12 121.4075 5.0 +QHL RU N1 C10 121.4075 5.0 +QHL RU N2 C2 121.4075 5.0 +QHL RU N2 C1 121.4075 5.0 +QHL N2 C1 C10 117.460 1.50 +QHL N2 C1 C5 122.586 1.50 +QHL C10 C1 C5 119.954 1.50 +QHL N1 C10 C1 117.460 1.50 +QHL N1 C10 C8 122.586 1.50 +QHL C1 C10 C8 119.954 1.50 +QHL C12 C11 C9 118.678 1.50 +QHL C12 C11 H1 120.472 1.50 +QHL C9 C11 H1 120.850 1.50 +QHL N1 C12 C11 124.071 1.50 +QHL N1 C12 H2 117.760 1.50 +QHL C11 C12 H2 118.169 1.50 +QHL N4 C13 C15 121.394 1.50 +QHL N4 C13 C14 119.252 1.50 +QHL C15 C13 C14 119.354 1.50 +QHL C13 C14 C18 120.469 1.50 +QHL C13 C14 H3 119.597 1.53 +QHL C18 C14 H3 119.934 1.50 +QHL N3 C15 C13 121.394 1.50 +QHL N3 C15 C16 119.199 1.50 +QHL C13 C15 C16 119.408 1.50 +QHL C15 C16 C17 120.323 1.50 +QHL C15 C16 H4 119.539 1.63 +QHL C17 C16 H4 120.138 1.50 +QHL C16 C17 C18 119.761 1.50 +QHL C16 C17 C39 120.411 2.79 +QHL C18 C17 C39 119.828 1.50 +QHL C14 C18 C17 120.685 1.50 +QHL C14 C18 H5 119.329 1.50 +QHL C17 C18 H5 119.985 1.50 +QHL C26 C19 C22 119.877 1.50 +QHL C26 C19 N5 119.908 1.50 +QHL C22 C19 N5 120.215 1.50 +QHL N2 C2 C3 124.071 1.50 +QHL N2 C2 H6 117.760 1.50 +QHL C3 C2 H6 118.169 1.50 +QHL N5 C20 C21 122.153 1.50 +QHL N5 C20 H7 118.851 3.00 +QHL C21 C20 H7 118.996 2.52 +QHL N6 C21 C20 122.209 1.50 +QHL N6 C21 H8 118.759 1.50 +QHL C20 C21 H8 119.032 2.52 +QHL C23 C22 C19 119.625 1.50 +QHL C23 C22 N6 120.160 1.50 +QHL C19 C22 N6 120.215 1.50 +QHL C24 C23 C22 120.498 1.50 +QHL C24 C23 H9 119.806 1.50 +QHL C22 C23 H9 119.696 1.50 +QHL C25 C24 C23 120.498 1.50 +QHL C25 C24 H10 119.696 1.50 +QHL C23 C24 H10 119.806 1.50 +QHL N7 C25 C24 120.160 1.50 +QHL N7 C25 C26 120.215 1.50 +QHL C24 C25 C26 119.625 1.50 +QHL C25 C26 N8 120.215 1.50 +QHL C25 C26 C19 119.877 1.50 +QHL N8 C26 C19 119.908 1.50 +QHL N7 C27 C28 122.209 1.50 +QHL N7 C27 H11 118.759 1.50 +QHL C28 C27 H11 119.032 2.52 +QHL C27 C28 N8 122.153 1.50 +QHL C27 C28 H12 118.996 2.52 +QHL N8 C28 H12 118.851 3.00 +QHL C36 C29 C32 119.877 1.50 +QHL C36 C29 N9 119.908 1.50 +QHL C32 C29 N9 120.215 1.50 +QHL C2 C3 C4 118.678 1.50 +QHL C2 C3 H13 120.472 1.50 +QHL C4 C3 H13 120.850 1.50 +QHL N9 C30 C31 122.153 1.50 +QHL N9 C30 H14 118.851 3.00 +QHL C31 C30 H14 118.996 2.52 +QHL N10 C31 C30 122.209 1.50 +QHL N10 C31 H15 118.759 1.50 +QHL C30 C31 H15 119.032 2.52 +QHL C33 C32 C29 119.625 1.50 +QHL C33 C32 N10 120.160 1.50 +QHL C29 C32 N10 120.215 1.50 +QHL C34 C33 C32 120.498 1.50 +QHL C34 C33 H16 119.806 1.50 +QHL C32 C33 H16 119.696 1.50 +QHL C35 C34 C33 120.498 1.50 +QHL C35 C34 H17 119.696 1.50 +QHL C33 C34 H17 119.806 1.50 +QHL N11 C35 C34 120.160 1.50 +QHL N11 C35 C36 120.215 1.50 +QHL C34 C35 C36 119.625 1.50 +QHL C35 C36 N12 120.215 1.50 +QHL C35 C36 C29 119.877 1.50 +QHL N12 C36 C29 119.908 1.50 +QHL N11 C37 C38 122.209 1.50 +QHL N11 C37 H18 118.759 1.50 +QHL C38 C37 H18 119.032 2.52 +QHL C37 C38 N12 122.153 1.50 +QHL C37 C38 H19 118.996 2.52 +QHL N12 C38 H19 118.851 3.00 +QHL C17 C39 N74 180.000 3.00 +QHL C3 C4 C5 119.240 1.50 +QHL C3 C4 H20 120.391 1.50 +QHL C5 C4 H20 120.369 1.50 +QHL C1 C5 C4 118.239 1.50 +QHL C1 C5 C6 120.424 1.50 +QHL C4 C5 C6 121.337 1.50 +QHL C5 C6 C7 119.623 1.50 +QHL C5 C6 N3 118.567 1.50 +QHL C7 C6 N3 121.811 1.50 +QHL C8 C7 C6 119.623 1.50 +QHL C8 C7 N4 118.567 1.50 +QHL C6 C7 N4 121.811 1.50 +QHL C10 C8 C9 118.239 1.50 +QHL C10 C8 C7 120.424 1.50 +QHL C9 C8 C7 121.337 1.50 +QHL C11 C9 C8 119.240 1.50 +QHL C11 C9 H21 120.391 1.50 +QHL C8 C9 H21 120.369 1.50 +QHL C12 N1 C10 117.185 1.50 +QHL C32 N10 C31 117.496 1.50 +QHL C37 N11 C35 117.496 1.50 +QHL C38 N12 C36 117.711 1.50 +QHL C2 N2 C1 117.185 1.50 +QHL C6 N3 C15 116.796 1.50 +QHL C7 N4 C13 116.796 1.50 +QHL C19 N5 C20 117.711 1.50 +QHL C22 N6 C21 117.496 1.50 +QHL C27 N7 C25 117.496 1.50 +QHL C28 N8 C26 117.711 1.50 +QHL C29 N9 C30 117.711 1.50 +QHL N8 RU N1 90.0 2.69 +QHL N8 RU N2 180.0 3.12 +QHL N8 RU N5 90.0 2.69 +QHL N8 RU N12 90.0 2.69 +QHL N8 RU N9 90.0 2.69 +QHL N1 RU N2 90.0 2.69 +QHL N1 RU N5 90.0 2.69 +QHL N1 RU N12 180.0 3.12 +QHL N1 RU N9 90.0 2.69 +QHL N2 RU N5 90.0 2.69 +QHL N2 RU N12 90.0 2.69 +QHL N2 RU N9 90.0 2.69 +QHL N5 RU N12 90.0 2.69 +QHL N5 RU N9 180.0 3.12 +QHL N12 RU N9 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -432,105 +443,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QHL const_17 C5 C1 C10 C8 0.000 0.0 1 -QHL const_20 N2 C1 C10 N1 0.000 0.0 1 -QHL const_177 N2 C1 C5 C4 0.000 0.0 1 -QHL const_180 C10 C1 C5 C6 0.000 0.0 1 -QHL const_99 C5 C1 N2 C2 0.000 0.0 1 -QHL const_65 C26 C19 C22 C23 0.000 0.0 1 -QHL const_68 N5 C19 C22 N6 0.000 0.0 1 -QHL const_79 C22 C19 C26 C25 0.000 0.0 1 -QHL const_82 N5 C19 C26 N8 0.000 0.0 1 -QHL const_173 C22 C19 N5 C20 0.000 0.0 1 -QHL const_103 N2 C2 C3 C4 0.000 0.0 1 -QHL const_106 H6 C2 C3 H13 0.000 0.0 1 -QHL const_101 C3 C2 N2 C1 0.000 0.0 1 -QHL const_73 N5 C20 C21 N6 0.000 0.0 1 -QHL const_76 H7 C20 C21 H8 0.000 0.0 1 -QHL const_77 C21 C20 N5 C19 0.000 0.0 1 -QHL const_71 C20 C21 N6 C22 0.000 0.0 1 -QHL const_95 C19 C22 C23 C24 0.000 0.0 1 -QHL const_98 N6 C22 C23 H9 0.000 0.0 1 -QHL const_69 C19 C22 N6 C21 0.000 0.0 1 -QHL const_91 C22 C23 C24 C25 0.000 0.0 1 -QHL const_94 H9 C23 C24 H10 0.000 0.0 1 -QHL const_87 C23 C24 C25 C26 0.000 0.0 1 -QHL const_90 H10 C24 C25 N7 0.000 0.0 1 -QHL const_83 N7 C25 C26 N8 0.000 0.0 1 -QHL const_86 C24 C25 C26 C19 0.000 0.0 1 -QHL const_115 C26 C25 N7 C27 0.000 0.0 1 -QHL const_125 C25 C26 N8 C28 0.000 0.0 1 -QHL const_119 N7 C27 C28 N8 0.000 0.0 1 -QHL const_122 H11 C27 C28 H12 0.000 0.0 1 -QHL const_117 C28 C27 N7 C25 0.000 0.0 1 -QHL const_21 N1 C10 C8 C9 0.000 0.0 1 -QHL const_24 C1 C10 C8 C7 0.000 0.0 1 -QHL const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 -QHL const_123 C27 C28 N8 C26 0.000 0.0 1 -QHL const_127 C36 C29 C32 C33 0.000 0.0 1 -QHL const_130 N9 C29 C32 N10 0.000 0.0 1 -QHL const_141 C32 C29 C36 C35 0.000 0.0 1 -QHL const_144 N9 C29 C36 N12 0.000 0.0 1 -QHL const_175 C32 C29 N9 C30 0.000 0.0 1 -QHL const_107 C2 C3 C4 C5 0.000 0.0 1 -QHL const_110 H13 C3 C4 H20 0.000 0.0 1 -QHL const_135 N9 C30 C31 N10 0.000 0.0 1 -QHL const_138 H14 C30 C31 H15 0.000 0.0 1 -QHL const_139 C31 C30 N9 C29 0.000 0.0 1 -QHL const_133 C30 C31 N10 C32 0.000 0.0 1 -QHL const_157 C29 C32 C33 C34 0.000 0.0 1 -QHL const_160 N10 C32 C33 H16 0.000 0.0 1 -QHL const_131 C29 C32 N10 C31 0.000 0.0 1 -QHL const_153 C32 C33 C34 C35 0.000 0.0 1 -QHL const_156 H16 C33 C34 H17 0.000 0.0 1 -QHL const_149 C33 C34 C35 C36 0.000 0.0 1 -QHL const_152 H17 C34 C35 N11 0.000 0.0 1 -QHL const_145 N11 C35 C36 N12 0.000 0.0 1 -QHL const_148 C34 C35 C36 C29 0.000 0.0 1 -QHL const_161 C36 C35 N11 C37 0.000 0.0 1 -QHL const_171 C35 C36 N12 C38 0.000 0.0 1 -QHL const_sp2_sp2_5 C9 C11 C12 N1 0.000 0.0 1 -QHL const_sp2_sp2_8 H1 C11 C12 H2 0.000 0.0 1 -QHL const_sp2_sp2_9 C12 C11 C9 C8 0.000 0.0 1 -QHL const_12 H1 C11 C9 H21 0.000 0.0 1 -QHL const_165 N11 C37 C38 N12 0.000 0.0 1 -QHL const_168 H18 C37 C38 H19 0.000 0.0 1 -QHL const_163 C38 C37 N11 C35 0.000 0.0 1 -QHL const_169 C37 C38 N12 C36 0.000 0.0 1 -QHL const_111 C3 C4 C5 C1 0.000 0.0 1 -QHL const_114 H20 C4 C5 C6 0.000 0.0 1 -QHL const_33 C1 C5 C6 C7 0.000 0.0 1 -QHL const_36 C4 C5 C6 N3 0.000 0.0 1 -QHL const_29 C5 C6 C7 C8 0.000 0.0 1 -QHL const_32 N3 C6 C7 N4 0.000 0.0 1 -QHL const_61 C7 C6 N3 C15 0.000 0.0 1 -QHL const_25 C6 C7 C8 C10 0.000 0.0 1 -QHL const_28 N4 C7 C8 C9 0.000 0.0 1 -QHL const_59 C6 C7 N4 C13 0.000 0.0 1 -QHL const_13 C10 C8 C9 C11 0.000 0.0 1 -QHL const_16 C7 C8 C9 H21 0.000 0.0 1 -QHL const_sp2_sp2_3 C11 C12 N1 C10 0.000 0.0 1 -QHL const_57 C15 C13 N4 C7 0.000 0.0 1 -QHL const_181 C15 C13 C14 C18 0.000 0.0 1 -QHL const_184 N4 C13 C14 H3 0.000 0.0 1 -QHL const_37 N4 C13 C15 N3 0.000 0.0 1 -QHL const_40 C14 C13 C15 C16 0.000 0.0 1 -QHL const_53 C13 C14 C18 C17 0.000 0.0 1 -QHL const_56 H3 C14 C18 H5 0.000 0.0 1 -QHL const_63 C13 C15 N3 C6 0.000 0.0 1 -QHL const_41 C13 C15 C16 C17 0.000 0.0 1 -QHL const_44 N3 C15 C16 H4 0.000 0.0 1 -QHL const_45 C15 C16 C17 C18 0.000 0.0 1 -QHL const_48 H4 C16 C17 C39 0.000 0.0 1 -QHL other_tor_1 N74 C39 C17 C16 90.000 20.0 1 -QHL const_49 C16 C17 C18 C14 0.000 0.0 1 -QHL const_52 C39 C17 C18 H5 0.000 0.0 1 +QHL const_0 N2 C1 C10 N1 0.000 0.0 1 +QHL const_1 N2 C1 C5 C4 0.000 0.0 1 +QHL const_2 C10 C1 N2 C2 180.000 0.0 1 +QHL const_3 C26 C19 C22 C23 0.000 0.0 1 +QHL const_4 C22 C19 C26 C25 0.000 0.0 1 +QHL const_5 C26 C19 N5 C20 180.000 0.0 1 +QHL const_6 N2 C2 C3 C4 0.000 0.0 1 +QHL const_7 C3 C2 N2 C1 0.000 0.0 1 +QHL const_8 N5 C20 C21 N6 0.000 0.0 1 +QHL const_9 C21 C20 N5 C19 0.000 0.0 1 +QHL const_10 C20 C21 N6 C22 0.000 0.0 1 +QHL const_11 C19 C22 C23 C24 0.000 0.0 1 +QHL const_12 C23 C22 N6 C21 180.000 0.0 1 +QHL const_13 C22 C23 C24 C25 0.000 0.0 1 +QHL const_14 C23 C24 C25 N7 180.000 0.0 1 +QHL const_15 N7 C25 C26 N8 0.000 0.0 1 +QHL const_16 C24 C25 N7 C27 180.000 0.0 1 +QHL const_17 C25 C26 N8 C28 0.000 0.0 1 +QHL const_18 N7 C27 C28 N8 0.000 0.0 1 +QHL const_19 C28 C27 N7 C25 0.000 0.0 1 +QHL const_20 N1 C10 C8 C9 0.000 0.0 1 +QHL const_21 C1 C10 N1 C12 180.000 0.0 1 +QHL const_22 C27 C28 N8 C26 0.000 0.0 1 +QHL const_23 C36 C29 C32 C33 0.000 0.0 1 +QHL const_24 C32 C29 C36 C35 0.000 0.0 1 +QHL const_25 C36 C29 N9 C30 180.000 0.0 1 +QHL const_26 C2 C3 C4 C5 0.000 0.0 1 +QHL const_27 N9 C30 C31 N10 0.000 0.0 1 +QHL const_28 C31 C30 N9 C29 0.000 0.0 1 +QHL const_29 C30 C31 N10 C32 0.000 0.0 1 +QHL const_30 C29 C32 C33 C34 0.000 0.0 1 +QHL const_31 C33 C32 N10 C31 180.000 0.0 1 +QHL const_32 C32 C33 C34 C35 0.000 0.0 1 +QHL const_33 C33 C34 C35 N11 180.000 0.0 1 +QHL const_34 N11 C35 C36 N12 0.000 0.0 1 +QHL const_35 C34 C35 N11 C37 180.000 0.0 1 +QHL const_36 C35 C36 N12 C38 0.000 0.0 1 +QHL const_37 C9 C11 C12 N1 0.000 0.0 1 +QHL const_38 C12 C11 C9 C8 0.000 0.0 1 +QHL const_39 N11 C37 C38 N12 0.000 0.0 1 +QHL const_40 C38 C37 N11 C35 0.000 0.0 1 +QHL const_41 C37 C38 N12 C36 0.000 0.0 1 +QHL const_42 C3 C4 C5 C1 0.000 0.0 1 +QHL const_43 C1 C5 C6 C7 0.000 0.0 1 +QHL const_44 C5 C6 C7 C8 0.000 0.0 1 +QHL const_45 C5 C6 N3 C15 180.000 0.0 1 +QHL const_46 C6 C7 C8 C10 0.000 0.0 1 +QHL const_47 C8 C7 N4 C13 180.000 0.0 1 +QHL const_48 C10 C8 C9 C11 0.000 0.0 1 +QHL const_49 C11 C12 N1 C10 0.000 0.0 1 +QHL const_50 C15 C13 N4 C7 0.000 0.0 1 +QHL const_51 N4 C13 C14 C18 180.000 0.0 1 +QHL const_52 N4 C13 C15 N3 0.000 0.0 1 +QHL const_53 C13 C14 C18 C17 0.000 0.0 1 +QHL const_54 C13 C15 N3 C6 0.000 0.0 1 +QHL const_55 N3 C15 C16 C17 180.000 0.0 1 +QHL const_56 C15 C16 C17 C39 180.000 0.0 1 +QHL const_57 C39 C17 C18 C14 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +QHL plan-12 RU 0.060 +QHL plan-12 N8 0.060 +QHL plan-12 C28 0.060 +QHL plan-12 C26 0.060 +QHL plan-13 RU 0.060 +QHL plan-13 N12 0.060 +QHL plan-13 C38 0.060 +QHL plan-13 C36 0.060 +QHL plan-14 RU 0.060 +QHL plan-14 N5 0.060 +QHL plan-14 C19 0.060 +QHL plan-14 C20 0.060 +QHL plan-15 RU 0.060 +QHL plan-15 N9 0.060 +QHL plan-15 C29 0.060 +QHL plan-15 C30 0.060 +QHL plan-16 RU 0.060 +QHL plan-16 N1 0.060 +QHL plan-16 C12 0.060 +QHL plan-16 C10 0.060 +QHL plan-17 RU 0.060 +QHL plan-17 N2 0.060 +QHL plan-17 C2 0.060 +QHL plan-17 C1 0.060 QHL plan-1 C1 0.020 QHL plan-1 C10 0.020 QHL plan-1 C2 0.020 @@ -729,14 +729,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -QHL acedrg 289 "dictionary generator" -QHL acedrg_database 12 "data source" -QHL rdkit 2019.09.1 "Chemoinformatics tool" -QHL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QHL servalcat 0.4.62 'optimization tool' +QHL acedrg 311 'dictionary generator' +QHL 'acedrg_database' 12 'data source' +QHL rdkit 2019.09.1 'Chemoinformatics tool' +QHL servalcat 0.4.93 'optimization tool' +QHL metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QLT.cif b/q/QLT.cif new file mode 100644 index 0000000000..e7c324941d --- /dev/null +++ b/q/QLT.cif @@ -0,0 +1,180 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +QLT QLT "Triethyltin bromide" NON-POLYMER 22 7 . + +data_comp_QLT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +QLT SN1 SN1 SN SN 4.00 0.434 -0.012 -0.162 +QLT C01 C01 C CH3 0 2.993 0.012 1.399 +QLT C02 C02 C CH2 -1 1.515 0.067 1.683 +QLT C04 C04 C CH2 -1 0.928 1.730 -1.301 +QLT C05 C05 C CH3 0 0.578 2.958 -0.503 +QLT C06 C06 C CH2 -1 0.975 -1.767 -1.261 +QLT C07 C07 C CH3 0 0.583 -2.995 -0.481 +QLT BR1 BR1 BR BR -1 -2.032 -0.039 0.308 +QLT H1 H1 H H 0 3.231 0.730 0.789 +QLT H2 H2 H H 0 3.213 -0.843 0.996 +QLT H3 H3 H H 0 3.485 0.116 2.230 +QLT H4 H4 H H 0 1.272 -0.661 2.235 +QLT H5 H5 H H 0 1.311 0.877 2.125 +QLT H6 H6 H H 0 0.443 1.731 -2.112 +QLT H7 H7 H H 0 1.854 1.730 -1.489 +QLT H8 H8 H H 0 -0.377 2.965 -0.324 +QLT H9 H9 H H 0 0.819 3.751 -1.008 +QLT H10 H10 H H 0 1.065 2.947 0.337 +QLT H11 H11 H H 0 1.908 -1.771 -1.406 +QLT H12 H12 H H 0 0.527 -1.767 -2.093 +QLT H13 H13 H H 0 -0.377 -2.993 -0.337 +QLT H14 H14 H H 0 1.040 -2.991 0.376 +QLT H15 H15 H H 0 0.835 -3.788 -0.980 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +QLT C01 C(CHH)(H)3 +QLT C02 C(CH3)(H)2 +QLT C04 C(CH3)(H)2 +QLT C05 C(CHH)(H)3 +QLT C06 C(CH3)(H)2 +QLT C07 C(CHH)(H)3 +QLT BR1 Br +QLT H1 H(CCHH) +QLT H2 H(CCHH) +QLT H3 H(CCHH) +QLT H4 H(CCH) +QLT H5 H(CCH) +QLT H6 H(CCH) +QLT H7 H(CCH) +QLT H8 H(CCHH) +QLT H9 H(CCHH) +QLT H10 H(CCHH) +QLT H11 H(CCH) +QLT H12 H(CCH) +QLT H13 H(CCHH) +QLT H14 H(CCHH) +QLT H15 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +QLT C02 SN1 SINGLE n 2.14 0.03 2.14 0.03 +QLT SN1 C06 SINGLE n 2.14 0.03 2.14 0.03 +QLT SN1 C04 SINGLE n 2.14 0.03 2.14 0.03 +QLT BR1 SN1 SINGLE n 2.51 0.04 2.51 0.04 +QLT C01 C02 SINGLE n 1.506 0.0200 1.506 0.0200 +QLT C06 C07 SINGLE n 1.506 0.0200 1.506 0.0200 +QLT C04 C05 SINGLE n 1.506 0.0200 1.506 0.0200 +QLT C01 H1 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C01 H2 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C01 H3 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C02 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C02 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C04 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C04 H7 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C05 H8 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C05 H9 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C05 H10 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C06 H11 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C06 H12 SINGLE n 1.092 0.0100 0.945 0.0129 +QLT C07 H13 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C07 H14 SINGLE n 1.092 0.0100 0.971 0.0161 +QLT C07 H15 SINGLE n 1.092 0.0100 0.971 0.0161 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +QLT SN1 C02 C01 109.47 5.0 +QLT SN1 C02 H4 109.47 5.0 +QLT SN1 C02 H5 109.47 5.0 +QLT SN1 C06 C07 109.47 5.0 +QLT SN1 C06 H11 109.47 5.0 +QLT SN1 C06 H12 109.47 5.0 +QLT SN1 C04 C05 109.47 5.0 +QLT SN1 C04 H6 109.47 5.0 +QLT SN1 C04 H7 109.47 5.0 +QLT C02 C01 H1 109.211 1.50 +QLT C02 C01 H2 109.211 1.50 +QLT C02 C01 H3 109.211 1.50 +QLT H1 C01 H2 109.363 1.50 +QLT H1 C01 H3 109.363 1.50 +QLT H2 C01 H3 109.363 1.50 +QLT C01 C02 H4 109.471 3.00 +QLT C01 C02 H5 109.471 3.00 +QLT H4 C02 H5 109.471 3.00 +QLT C05 C04 H6 109.471 3.00 +QLT C05 C04 H7 109.471 3.00 +QLT H6 C04 H7 109.471 3.00 +QLT C04 C05 H8 109.211 1.50 +QLT C04 C05 H9 109.211 1.50 +QLT C04 C05 H10 109.211 1.50 +QLT H8 C05 H9 109.363 1.50 +QLT H8 C05 H10 109.363 1.50 +QLT H9 C05 H10 109.363 1.50 +QLT C07 C06 H11 109.471 3.00 +QLT C07 C06 H12 109.471 3.00 +QLT H11 C06 H12 109.471 3.00 +QLT C06 C07 H13 109.211 1.50 +QLT C06 C07 H14 109.211 1.50 +QLT C06 C07 H15 109.211 1.50 +QLT H13 C07 H14 109.363 1.50 +QLT H13 C07 H15 109.363 1.50 +QLT H14 C07 H15 109.363 1.50 +QLT C02 SN1 C06 109.47 5.0 +QLT C02 SN1 C04 109.47 5.0 +QLT C02 SN1 BR1 109.47 5.0 +QLT C06 SN1 C04 109.47 5.0 +QLT C06 SN1 BR1 109.47 5.0 +QLT C04 SN1 BR1 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +QLT sp3_sp3_1 H1 C01 C02 H4 180.000 10.0 3 +QLT sp3_sp3_2 H6 C04 C05 H8 180.000 10.0 3 +QLT sp3_sp3_3 H11 C06 C07 H13 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +QLT acedrg 311 'dictionary generator' +QLT 'acedrg_database' 12 'data source' +QLT rdkit 2019.09.1 'Chemoinformatics tool' +QLT servalcat 0.4.93 'optimization tool' +QLT metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QPT.cif b/q/QPT.cif index e9e604a272..1e9723d02c 100644 --- a/q/QPT.cif +++ b/q/QPT.cif @@ -20,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QPT PT1 PT1 PT PT 2.00 -3.131 -4.242 -1.535 -QPT N2 N2 N N33 0 -5.439 -4.238 -1.629 -QPT N1 N1 N N33 0 -3.257 -6.531 -1.822 -QPT O2 O2 O OC -1 -3.054 -3.276 0.529 -QPT O1 O1 O OC -1 -2.755 -2.260 -2.599 -QPT C1 C1 C C 0 -2.245 -1.439 -1.800 -QPT C2 C2 C C 0 -2.459 -2.174 0.456 -QPT C3 C3 C CT 0 -3.005 -1.114 -0.509 -QPT O4 O4 O O 0 -1.132 -0.892 -1.985 -QPT O3 O3 O O 0 -1.420 -1.906 1.105 -QPT C5 C5 C CH2 0 -2.963 0.372 -0.036 -QPT C6 C6 C CH2 0 -4.489 0.400 0.015 -QPT C7 C7 C CH2 0 -4.555 -0.983 -0.631 -QPT H1 H1 H H 0 -5.791 -3.975 -0.846 -QPT H2 H2 H H 0 -5.754 -5.059 -1.813 -QPT H11 H11 H H 0 -5.732 -3.679 -2.268 -QPT H3 H3 H H 0 -4.112 -6.807 -1.831 -QPT H4 H4 H H 0 -2.835 -6.961 -1.156 -QPT H12 H12 H H 0 -2.878 -6.778 -2.597 -QPT H5 H5 H H 0 -2.578 0.984 -0.691 -QPT H6 H6 H H 0 -2.539 0.498 0.833 -QPT H7 H7 H H 0 -4.885 1.105 -0.532 -QPT H8 H8 H H 0 -4.849 0.424 0.922 -QPT H9 H9 H H 0 -5.050 -1.638 -0.106 -QPT H10 H10 H H 0 -4.879 -0.974 -1.552 +QPT PT1 PT1 PT PT 2.00 0.969 0.026 -0.286 +QPT N2 N2 N N33 1 2.272 -0.279 1.266 +QPT N1 N1 N N33 1 1.963 0.416 -2.036 +QPT O2 O2 O OC -1 -0.320 -1.555 -0.500 +QPT O1 O1 O OC -1 -0.370 1.513 0.157 +QPT C1 C1 C C 0 -1.375 0.995 0.708 +QPT C2 C2 C C 0 -1.336 -1.338 0.210 +QPT C3 C3 C CT 0 -2.158 -0.074 -0.067 +QPT O4 O4 O O 0 -1.748 1.282 1.871 +QPT O3 O3 O O 0 -1.690 -2.086 1.154 +QPT C5 C5 C CH2 0 -3.699 -0.166 0.165 +QPT C6 C6 C CH2 0 -3.942 0.328 -1.260 +QPT C7 C7 C CH2 0 -2.449 0.228 -1.569 +QPT H1 H1 H H 0 1.828 -0.433 2.032 +QPT H2 H2 H H 0 2.797 0.439 1.389 +QPT H11 H11 H H 0 2.802 -0.986 1.106 +QPT H3 H3 H H 0 1.385 0.567 -2.706 +QPT H4 H4 H H 0 2.484 -0.277 -2.270 +QPT H12 H12 H H 0 2.486 1.141 -1.952 +QPT H5 H5 H H 0 -4.034 0.439 0.852 +QPT H6 H6 H H 0 -4.021 -1.073 0.328 +QPT H7 H7 H H 0 -4.289 1.239 -1.303 +QPT H8 H8 H H 0 -4.493 -0.276 -1.794 +QPT H9 H9 H H 0 -2.217 -0.506 -2.170 +QPT H10 H10 H H 0 -2.057 1.061 -1.887 loop_ _chem_comp_acedrg.comp_id @@ -85,10 +85,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QPT N2 PT1 SING n 2.310 0.04 2.310 0.04 -QPT PT1 N1 SING n 2.310 0.04 2.310 0.04 -QPT PT1 O2 SING n 2.280 0.04 2.280 0.04 -QPT PT1 O1 SING n 2.280 0.04 2.280 0.04 +QPT N2 PT1 SINGLE n 2.05 0.06 2.05 0.06 +QPT PT1 N1 SINGLE n 2.05 0.06 2.05 0.06 +QPT PT1 O2 SINGLE n 2.05 0.06 2.05 0.06 +QPT PT1 O1 SINGLE n 2.05 0.06 2.05 0.06 QPT O1 C1 SINGLE n 1.250 0.0200 1.250 0.0200 QPT O2 C2 SINGLE n 1.250 0.0200 1.250 0.0200 QPT C1 C3 SINGLE n 1.528 0.0100 1.528 0.0100 @@ -119,50 +119,56 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -QPT PT1 N2 H1 109.47 5.0 -QPT PT1 N2 H2 109.47 5.0 -QPT PT1 N2 H11 109.47 5.0 -QPT PT1 N1 H3 109.47 5.0 -QPT PT1 N1 H4 109.47 5.0 -QPT PT1 N1 H12 109.47 5.0 -QPT PT1 O2 C2 109.47 5.0 -QPT PT1 O1 C1 109.47 5.0 -QPT H1 N2 H2 107.512 3.00 -QPT H1 N2 H11 107.512 3.00 -QPT H2 N2 H11 107.512 3.00 -QPT H3 N1 H4 107.512 3.00 -QPT H3 N1 H12 107.512 3.00 -QPT H4 N1 H12 107.512 3.00 -QPT O1 C1 C3 117.786 2.79 -QPT O1 C1 O4 124.427 1.50 -QPT C3 C1 O4 117.786 2.79 -QPT O2 C2 O3 124.427 1.50 -QPT O2 C2 C3 117.786 2.79 -QPT O3 C2 C3 117.786 2.79 -QPT C1 C3 C2 105.692 3.00 -QPT C1 C3 C7 114.930 3.00 -QPT C1 C3 C5 114.930 3.00 -QPT C2 C3 C7 114.930 3.00 -QPT C2 C3 C5 114.930 3.00 -QPT C7 C3 C5 88.360 1.50 -QPT C3 C5 C6 89.121 1.50 -QPT C3 C5 H5 113.831 1.50 -QPT C3 C5 H6 113.831 1.50 -QPT C6 C5 H5 114.058 2.18 -QPT C6 C5 H6 114.058 2.18 -QPT H5 C5 H6 110.563 2.29 -QPT C5 C6 C7 90.082 1.70 -QPT C5 C6 H7 113.709 1.96 -QPT C5 C6 H8 113.709 1.96 -QPT C7 C6 H7 113.709 1.96 -QPT C7 C6 H8 113.709 1.96 -QPT H7 C6 H8 110.766 1.50 -QPT C3 C7 C6 89.121 1.50 -QPT C3 C7 H9 113.831 1.50 -QPT C3 C7 H10 113.831 1.50 -QPT C6 C7 H9 114.058 2.18 -QPT C6 C7 H10 114.058 2.18 -QPT H9 C7 H10 110.563 2.29 +QPT PT1 N2 H1 109.47 5.0 +QPT PT1 N2 H2 109.47 5.0 +QPT PT1 N2 H11 109.47 5.0 +QPT PT1 N1 H3 109.47 5.0 +QPT PT1 N1 H4 109.47 5.0 +QPT PT1 N1 H12 109.47 5.0 +QPT PT1 O2 C2 109.47 5.0 +QPT PT1 O1 C1 109.47 5.0 +QPT H1 N2 H2 107.512 3.00 +QPT H1 N2 H11 107.512 3.00 +QPT H2 N2 H11 107.512 3.00 +QPT H3 N1 H4 107.512 3.00 +QPT H3 N1 H12 107.512 3.00 +QPT H4 N1 H12 107.512 3.00 +QPT O1 C1 C3 117.786 2.79 +QPT O1 C1 O4 124.427 1.50 +QPT C3 C1 O4 117.786 2.79 +QPT O2 C2 O3 124.427 1.50 +QPT O2 C2 C3 117.786 2.79 +QPT O3 C2 C3 117.786 2.79 +QPT C1 C3 C2 105.692 3.00 +QPT C1 C3 C7 114.930 3.00 +QPT C1 C3 C5 114.930 3.00 +QPT C2 C3 C7 114.930 3.00 +QPT C2 C3 C5 114.930 3.00 +QPT C7 C3 C5 88.360 1.50 +QPT C3 C5 C6 89.121 1.50 +QPT C3 C5 H5 113.831 1.50 +QPT C3 C5 H6 113.831 1.50 +QPT C6 C5 H5 114.058 2.18 +QPT C6 C5 H6 114.058 2.18 +QPT H5 C5 H6 110.563 2.29 +QPT C5 C6 C7 90.082 1.70 +QPT C5 C6 H7 113.709 1.96 +QPT C5 C6 H8 113.709 1.96 +QPT C7 C6 H7 113.709 1.96 +QPT C7 C6 H8 113.709 1.96 +QPT H7 C6 H8 110.766 1.50 +QPT C3 C7 C6 89.121 1.50 +QPT C3 C7 H9 113.831 1.50 +QPT C3 C7 H10 113.831 1.50 +QPT C6 C7 H9 114.058 2.18 +QPT C6 C7 H10 114.058 2.18 +QPT H9 C7 H10 110.563 2.29 +QPT N2 PT1 N1 109.47 5.0 +QPT N2 PT1 O2 109.47 5.0 +QPT N2 PT1 O1 109.47 5.0 +QPT N1 PT1 O2 109.47 5.0 +QPT N1 PT1 O1 109.47 5.0 +QPT O2 PT1 O1 109.47 5.0 loop_ _chem_comp_tor.comp_id @@ -220,7 +226,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -QPT acedrg 300 "dictionary generator" -QPT acedrg_database 12 "data source" -QPT rdkit 2019.09.1 "Chemoinformatics tool" -QPT servalcat 0.4.88 'optimization tool' +QPT acedrg 311 'dictionary generator' +QPT 'acedrg_database' 12 'data source' +QPT rdkit 2019.09.1 'Chemoinformatics tool' +QPT servalcat 0.4.93 'optimization tool' +QPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/q/QXM.cif b/q/QXM.cif index 060d80a36f..4d539eadfd 100644 --- a/q/QXM.cif +++ b/q/QXM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level QXM QXM (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron NON-POLYMER 17 13 . data_comp_QXM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,24 +20,24 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -QXM FE FE FE FE 2.00 11.173 21.780 7.863 -QXM C10 C10 C CT 0 10.314 23.792 6.127 -QXM O01 O01 O O 0 10.206 22.506 5.440 -QXM O02 O02 O OC -1 10.321 21.345 6.143 -QXM C02 C02 C CR6 0 8.931 24.200 6.610 -QXM C03 C03 C CR6 0 8.260 25.264 5.946 -QXM C04 C04 C C 0 6.777 25.537 6.113 -QXM C07 C07 C CR16 0 8.968 26.124 5.098 -QXM C08 C08 C CR16 0 10.289 25.876 4.744 -QXM C09 C09 C CR16 0 10.932 24.796 5.186 -QXM N01 N01 N NH1 0 8.436 23.538 7.614 -QXM O05 O05 O O 0 5.989 24.794 5.496 -QXM O06 O06 O OC -1 6.452 26.485 6.854 -QXM O11 O11 O OC -1 11.174 23.661 7.259 -QXM H2 H2 H H 0 8.537 26.880 4.726 -QXM H4 H4 H H 0 10.732 26.476 4.164 -QXM H6 H6 H H 0 11.816 24.640 4.910 -QXM H8 H8 H H 0 7.629 23.794 7.915 +QXM FE FE FE FE 2.00 11.545 22.054 7.679 +QXM C10 C10 C CT 0 10.517 23.892 6.211 +QXM O01 O01 O O 0 10.727 22.657 5.438 +QXM O02 O02 O OC -1 10.998 21.465 6.050 +QXM C02 C02 C CR6 0 9.035 24.039 6.518 +QXM C03 C03 C CR6 0 8.317 25.200 6.078 +QXM C04 C04 C C 0 6.833 25.411 6.372 +QXM C07 C07 C CR16 0 8.997 26.185 5.346 +QXM C08 C08 C CR16 0 10.346 26.082 5.028 +QXM C09 C09 C CR16 0 11.075 25.035 5.410 +QXM N01 N01 N NH1 0 8.512 23.053 7.186 +QXM O05 O05 O O 0 6.256 24.515 7.023 +QXM O06 O06 O OC -1 6.252 26.442 5.965 +QXM O11 O11 O OC -1 11.209 23.850 7.462 +QXM H2 H2 H H 0 8.540 26.956 5.047 +QXM H4 H4 H H 0 10.753 26.773 4.528 +QXM H6 H6 H H 0 11.983 24.995 5.174 +QXM H8 H8 H H 0 7.638 23.111 7.382 loop_ _chem_comp_acedrg.comp_id @@ -72,8 +71,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -QXM FE O02 SING n 1.98 0.06 1.98 0.06 -QXM O11 FE SING n 1.98 0.06 1.98 0.06 +QXM FE O02 SINGLE n 2.02 0.1 2.02 0.1 +QXM O11 FE SINGLE n 2.02 0.1 2.02 0.1 QXM C10 C02 SINGLE n 1.510 0.0147 1.510 0.0147 QXM C10 C09 SINGLE n 1.498 0.0200 1.498 0.0200 QXM C10 O11 SINGLE n 1.423 0.0200 1.423 0.0200 @@ -127,7 +126,7 @@ QXM C10 C09 C08 122.487 3.00 QXM C10 C09 H6 117.969 3.00 QXM C08 C09 H6 119.544 1.50 QXM C02 N01 H8 111.639 3.00 -QXM O02 FE O11 90.0 5.0 +QXM O02 FE O11 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -139,20 +138,15 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -QXM sp3_sp3_3 O11 C10 O01 O02 60.000 20.0 3 -QXM sp2_sp3_5 N01 C02 C10 O11 -60.000 20.0 6 -QXM sp2_sp3_8 C08 C09 C10 O11 120.000 20.0 6 -QXM sp2_sp2_1 C10 C02 C03 C07 0.000 5.0 1 -QXM sp2_sp2_4 N01 C02 C03 C04 0.000 5.0 1 -QXM sp2_sp2_17 C10 C02 N01 H8 180.000 5.0 2 -QXM sp2_sp2_19 C02 C03 C04 O05 180.000 5.0 2 -QXM sp2_sp2_22 C07 C03 C04 O06 180.000 5.0 2 -QXM sp2_sp2_5 C02 C03 C07 C08 0.000 5.0 1 -QXM sp2_sp2_8 C04 C03 C07 H2 0.000 5.0 1 -QXM sp2_sp2_9 C03 C07 C08 C09 0.000 5.0 1 -QXM sp2_sp2_12 H2 C07 C08 H4 0.000 5.0 1 -QXM sp2_sp2_13 C07 C08 C09 C10 0.000 5.0 1 -QXM sp2_sp2_16 H4 C08 C09 H6 0.000 5.0 1 +QXM sp2_sp3_1 O11 C10 O01 O02 60.000 20.0 3 +QXM sp2_sp3_2 N01 C02 C10 O11 -60.000 20.0 6 +QXM sp2_sp3_3 C08 C09 C10 O11 120.000 20.0 6 +QXM sp2_sp2_1 N01 C02 C03 C04 0.000 5.0 1 +QXM sp2_sp2_2 C10 C02 N01 H8 180.000 5.0 2 +QXM sp2_sp2_3 C02 C03 C04 O05 180.000 5.0 2 +QXM sp2_sp2_4 C04 C03 C07 C08 180.000 5.0 1 +QXM sp2_sp2_5 C03 C07 C08 C09 0.000 5.0 1 +QXM sp2_sp2_6 C07 C08 C09 C10 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -211,14 +205,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -QXM acedrg 290 "dictionary generator" -QXM acedrg_database 12 "data source" -QXM rdkit 2019.09.1 "Chemoinformatics tool" -QXM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -QXM servalcat 0.4.62 'optimization tool' +QXM acedrg 311 'dictionary generator' +QXM 'acedrg_database' 12 'data source' +QXM rdkit 2019.09.1 'Chemoinformatics tool' +QXM servalcat 0.4.93 'optimization tool' +QXM metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R1C.cif b/r/R1C.cif index 45ec6b8735..052ac4524d 100644 --- a/r/R1C.cif +++ b/r/R1C.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R1C R1C "bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)[chrysene-5,6-diiminato(2-)-kappa~2~N,N']rhodium(4+)" NON-POLYMER 70 44 . data_comp_R1C - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R1C RH RH RH RH 2.00 -4.148 -3.580 0.066 -R1C N5 N5 N NSP -1 -3.759 -1.802 0.978 -R1C N6 N6 N NSP -1 -2.356 -3.104 -0.770 -R1C C21 C21 C CR6 0 -2.543 -1.238 0.600 -R1C C22 C22 C CR6 0 -1.783 -1.918 -0.330 -R1C C23 C23 C CR66 0 -0.512 -1.408 -0.780 -R1C C24 C24 C CR66 0 0.361 -2.088 -1.781 -R1C C25 C25 C CR16 0 0.066 -3.316 -2.422 -R1C C26 C26 C CR16 0 0.913 -3.889 -3.336 -R1C C27 C27 C CR16 0 2.116 -3.268 -3.668 -R1C C28 C28 C CR16 0 2.446 -2.094 -3.083 -R1C C29 C29 C CR66 0 1.592 -1.482 -2.140 -R1C C30 C30 C CR16 0 1.982 -0.250 -1.554 -R1C C31 C31 C CR16 0 1.210 0.384 -0.647 -R1C C32 C32 C CR66 0 -0.050 -0.138 -0.213 -R1C C33 C33 C CR66 0 -0.873 0.561 0.769 -R1C C34 C34 C CR16 0 -0.515 1.791 1.373 -R1C C35 C35 C CR16 0 -1.321 2.411 2.292 -R1C C36 C36 C CR16 0 -2.538 1.840 2.666 -R1C C37 C37 C CR16 0 -2.933 0.661 2.120 -R1C C38 C38 C CR66 0 -2.122 -0.012 1.162 -R1C N1 N1 N NRD6 0 -5.028 -2.430 -1.400 -R1C N2 N2 N NRD6 0 -6.023 -3.942 0.862 -R1C N3 N3 N NRD6 0 -4.374 -5.422 -0.842 -R1C N4 N4 N NRD6 0 -3.021 -4.470 1.546 -R1C C1 C1 C CR16 0 -4.723 -2.146 -2.676 -R1C C2 C2 C CR16 0 -5.662 -2.005 -3.671 -R1C C3 C3 C CR16 0 -6.986 -2.149 -3.343 -R1C C4 C4 C CR16 0 -7.330 -2.434 -2.038 -R1C C5 C5 C CR6 0 -6.328 -2.560 -1.086 -R1C C6 C6 C CR6 0 -6.635 -2.866 0.336 -R1C C7 C7 C CR16 0 -7.491 -2.069 1.084 -R1C C8 C8 C CR16 0 -7.740 -2.400 2.399 -R1C C9 C9 C CR16 0 -7.128 -3.502 2.940 -R1C C10 C10 C CR16 0 -6.289 -4.243 2.141 -R1C C11 C11 C CR16 0 -4.580 -5.649 -2.148 -R1C C12 C12 C CR16 0 -3.763 -6.436 -2.924 -R1C C13 C13 C CR16 0 -2.680 -7.035 -2.332 -R1C C14 C14 C CR16 0 -2.445 -6.826 -0.990 -R1C C15 C15 C CR6 0 -3.316 -6.022 -0.268 -R1C C16 C16 C CR6 0 -3.113 -5.760 1.181 -R1C C17 C17 C CR16 0 -3.037 -6.792 2.105 -R1C C18 C18 C CR16 0 -2.846 -6.490 3.437 -R1C C19 C19 C CR16 0 -2.742 -5.175 3.818 -R1C C20 C20 C CR16 0 -2.827 -4.205 2.847 -R1C H25 H25 H H 0 -0.731 -3.762 -2.226 -R1C H26 H26 H H 0 0.680 -4.708 -3.742 -R1C H27 H27 H H 0 2.697 -3.665 -4.297 -R1C H28 H28 H H 0 3.261 -1.674 -3.309 -R1C H30 H30 H H 0 2.808 0.136 -1.809 -R1C H31 H31 H H 0 1.525 1.202 -0.294 -R1C H34 H34 H H 0 0.297 2.207 1.147 -R1C H35 H35 H H 0 -1.051 3.231 2.675 -R1C H36 H36 H H 0 -3.088 2.273 3.300 -R1C H37 H37 H H 0 -3.756 0.289 2.383 -R1C H1 H1 H H 0 -3.811 -2.050 -2.901 -R1C H2 H2 H H 0 -5.400 -1.812 -4.556 -R1C H3 H3 H H 0 -7.655 -2.057 -4.002 -R1C H4 H4 H H 0 -8.236 -2.535 -1.793 -R1C H7 H7 H H 0 -7.905 -1.316 0.693 -R1C H8 H8 H H 0 -8.323 -1.872 2.920 -R1C H9 H9 H H 0 -7.280 -3.748 3.838 -R1C H10 H10 H H 0 -5.865 -4.999 2.514 -R1C H11 H11 H H 0 -5.324 -5.234 -2.555 -R1C H12 H12 H H 0 -3.944 -6.562 -3.841 -R1C H13 H13 H H 0 -2.101 -7.583 -2.837 -R1C H14 H14 H H 0 -1.707 -7.232 -0.564 -R1C H17 H17 H H 0 -3.109 -7.690 1.824 -R1C H18 H18 H H 0 -2.789 -7.179 4.078 -R1C H19 H19 H H 0 -2.613 -4.942 4.722 -R1C H20 H20 H H 0 -2.760 -3.300 3.109 +R1C RH RH RH RH 2.00 -4.055 -3.512 0.098 +R1C N5 N5 N NSP -1 -3.653 -1.736 1.014 +R1C N6 N6 N NSP -1 -2.266 -3.025 -0.749 +R1C C21 C21 C CR6 0 -2.441 -1.169 0.633 +R1C C22 C22 C CR6 0 -1.692 -1.839 -0.312 +R1C C23 C23 C CR66 0 -0.428 -1.324 -0.773 +R1C C24 C24 C CR66 0 0.431 -1.993 -1.792 +R1C C25 C25 C CR16 0 0.127 -3.213 -2.443 +R1C C26 C26 C CR16 0 0.961 -3.775 -3.376 +R1C C27 C27 C CR16 0 2.158 -3.149 -3.719 +R1C C28 C28 C CR16 0 2.496 -1.982 -3.127 +R1C C29 C29 C CR66 0 1.655 -1.381 -2.164 +R1C C30 C30 C CR16 0 2.052 -0.154 -1.572 +R1C C31 C31 C CR16 0 1.293 0.469 -0.647 +R1C C32 C32 C CR66 0 0.039 -0.059 -0.201 +R1C C33 C33 C CR66 0 -0.771 0.630 0.798 +R1C C34 C34 C CR16 0 -0.408 1.856 1.409 +R1C C35 C35 C CR16 0 -1.202 2.465 2.344 +R1C C36 C36 C CR16 0 -2.414 1.889 2.728 +R1C C37 C37 C CR16 0 -2.814 0.716 2.174 +R1C C38 C38 C CR66 0 -2.015 0.053 1.201 +R1C N1 N1 N NRD6 1 -5.163 -2.524 -1.350 +R1C N2 N2 N NRD6 1 -5.952 -3.636 0.890 +R1C N3 N3 N NRD6 1 -4.062 -5.378 -0.773 +R1C N4 N4 N NRD6 1 -3.078 -4.636 1.542 +R1C C1 C1 C CR16 0 -4.696 -2.007 -2.500 +R1C C2 C2 C CR16 0 -5.476 -1.327 -3.403 +R1C C3 C3 C CR16 0 -6.808 -1.167 -3.122 +R1C C4 C4 C CR16 0 -7.321 -1.685 -1.952 +R1C C5 C5 C CR6 0 -6.473 -2.369 -1.076 +R1C C6 C6 C CR6 0 -6.916 -2.974 0.219 +R1C C7 C7 C CR16 0 -8.212 -2.867 0.730 +R1C C8 C8 C CR16 0 -8.512 -3.462 1.938 +R1C C9 C9 C CR16 0 -7.533 -4.141 2.615 +R1C C10 C10 C CR16 0 -6.279 -4.206 2.060 +R1C C11 C11 C CR16 0 -4.556 -5.676 -1.985 +R1C C12 C12 C CR16 0 -4.402 -6.900 -2.590 +R1C C13 C13 C CR16 0 -3.713 -7.877 -1.920 +R1C C14 C14 C CR16 0 -3.196 -7.606 -0.671 +R1C C15 C15 C CR6 0 -3.393 -6.342 -0.109 +R1C C16 C16 C CR6 0 -2.874 -5.931 1.233 +R1C C17 C17 C CR16 0 -2.244 -6.800 2.128 +R1C C18 C18 C CR16 0 -1.810 -6.318 3.345 +R1C C19 C19 C CR16 0 -2.011 -4.999 3.657 +R1C C20 C20 C CR16 0 -2.643 -4.199 2.736 +R1C H25 H25 H H 0 -0.666 -3.662 -2.240 +R1C H26 H26 H H 0 0.722 -4.591 -3.787 +R1C H27 H27 H H 0 2.730 -3.539 -4.361 +R1C H28 H28 H H 0 3.307 -1.558 -3.360 +R1C H30 H30 H H 0 2.874 0.236 -1.835 +R1C H31 H31 H H 0 1.612 1.285 -0.291 +R1C H34 H34 H H 0 0.402 2.274 1.177 +R1C H35 H35 H H 0 -0.928 3.281 2.731 +R1C H36 H36 H H 0 -2.956 2.316 3.373 +R1C H37 H37 H H 0 -3.634 0.340 2.445 +R1C H1 H1 H H 0 -3.782 -2.116 -2.697 +R1C H2 H2 H H 0 -5.104 -0.980 -4.196 +R1C H3 H3 H H 0 -7.369 -0.705 -3.723 +R1C H4 H4 H H 0 -8.235 -1.580 -1.755 +R1C H7 H7 H H 0 -8.880 -2.400 0.260 +R1C H8 H8 H H 0 -9.383 -3.400 2.293 +R1C H9 H9 H H 0 -7.716 -4.555 3.443 +R1C H10 H10 H H 0 -5.607 -4.673 2.527 +R1C H11 H11 H H 0 -5.029 -5.005 -2.447 +R1C H12 H12 H H 0 -4.764 -7.063 -3.446 +R1C H13 H13 H H 0 -3.592 -8.728 -2.309 +R1C H14 H14 H H 0 -2.722 -8.273 -0.206 +R1C H17 H17 H H 0 -2.108 -7.705 1.908 +R1C H18 H18 H H 0 -1.379 -6.892 3.957 +R1C H19 H19 H H 0 -1.723 -4.648 4.483 +R1C H20 H20 H H 0 -2.780 -3.294 2.955 loop_ _chem_comp_tree.comp_id @@ -267,12 +266,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R1C N1 RH SING n 2.05 0.04 2.05 0.04 -R1C N6 RH SING n 2.05 0.04 2.05 0.04 -R1C N3 RH SING n 2.05 0.04 2.05 0.04 -R1C RH N2 SING n 2.05 0.04 2.05 0.04 -R1C RH N5 SING n 2.05 0.04 2.05 0.04 -R1C RH N4 SING n 2.05 0.04 2.05 0.04 +R1C N1 RH SINGLE n 2.05 0.04 2.05 0.04 +R1C N6 RH SINGLE n 2.05 0.04 2.05 0.04 +R1C N3 RH SINGLE n 2.05 0.04 2.05 0.04 +R1C RH N2 SINGLE n 2.05 0.04 2.05 0.04 +R1C RH N5 SINGLE n 2.05 0.04 2.05 0.04 +R1C RH N4 SINGLE n 2.05 0.04 2.05 0.04 R1C C26 C27 DOUBLE y 1.402 0.0144 1.402 0.0144 R1C C27 C28 SINGLE y 1.359 0.0134 1.359 0.0134 R1C C2 C3 DOUBLE y 1.373 0.0140 1.373 0.0140 @@ -356,141 +355,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R1C RH N6 C22 120.00 5.0 -R1C RH N5 C21 120.00 5.0 -R1C C22 C21 N5 119.540 1.83 -R1C C22 C21 C38 120.647 1.50 -R1C N5 C21 C38 119.813 2.81 -R1C N6 C22 C23 119.746 2.81 -R1C N6 C22 C21 119.473 1.83 -R1C C23 C22 C21 120.781 1.50 -R1C C24 C23 C22 120.770 2.80 -R1C C24 C23 C32 119.582 1.50 -R1C C22 C23 C32 119.648 1.50 -R1C C25 C24 C29 117.460 1.50 -R1C C25 C24 C23 123.260 1.50 -R1C C29 C24 C23 119.280 1.50 -R1C C26 C25 C24 121.302 1.50 -R1C C26 C25 H25 119.325 1.50 -R1C C24 C25 H25 119.373 1.50 -R1C C27 C26 C25 120.260 1.50 -R1C C27 C26 H26 119.887 1.50 -R1C C25 C26 H26 119.853 1.50 -R1C C26 C27 C28 120.282 1.50 -R1C C26 C27 H27 119.844 1.50 -R1C C28 C27 H27 119.874 1.50 -R1C C27 C28 C29 121.027 1.50 -R1C C27 C28 H28 119.654 1.50 -R1C C29 C28 H28 119.319 1.50 -R1C C28 C29 C24 119.669 1.50 -R1C C28 C29 C30 120.670 1.50 -R1C C24 C29 C30 119.662 1.50 -R1C C29 C30 C31 121.132 1.50 -R1C C29 C30 H30 119.212 1.50 -R1C C31 C30 H30 119.656 1.50 -R1C C30 C31 C32 121.425 1.50 -R1C C30 C31 H31 119.322 1.50 -R1C C32 C31 H31 119.253 1.50 -R1C C23 C32 C31 118.919 1.50 -R1C C23 C32 C33 119.789 1.50 -R1C C31 C32 C33 121.292 1.50 -R1C C32 C33 C38 119.487 1.50 -R1C C32 C33 C34 122.562 1.50 -R1C C38 C33 C34 117.951 1.50 -R1C C33 C34 C35 121.309 1.50 -R1C C33 C34 H34 119.370 1.50 -R1C C35 C34 H34 119.321 1.50 -R1C C34 C35 C36 120.267 1.50 -R1C C34 C35 H35 119.850 1.50 -R1C C36 C35 H35 119.883 1.50 -R1C C37 C36 C35 120.289 1.50 -R1C C37 C36 H36 119.871 1.50 -R1C C35 C36 H36 119.840 1.50 -R1C C38 C37 C36 120.927 1.50 -R1C C38 C37 H37 119.522 1.50 -R1C C36 C37 H37 119.551 1.50 -R1C C21 C38 C33 119.648 1.50 -R1C C21 C38 C37 121.095 3.00 -R1C C33 C38 C37 119.257 1.50 -R1C C1 N1 C5 117.421 1.50 -R1C C6 N2 C10 117.421 1.50 -R1C C11 N3 C15 117.421 1.50 -R1C C16 N4 C20 117.421 1.50 -R1C C2 C1 N1 123.665 1.50 -R1C C2 C1 H1 118.470 1.50 -R1C N1 C1 H1 117.868 1.86 -R1C C3 C2 C1 118.494 1.50 -R1C C3 C2 H2 120.818 1.50 -R1C C1 C2 H2 120.683 1.50 -R1C C2 C3 C4 119.277 1.50 -R1C C2 C3 H3 120.455 1.50 -R1C C4 C3 H3 120.268 1.50 -R1C C3 C4 C5 119.060 1.50 -R1C C3 C4 H4 120.573 1.50 -R1C C5 C4 H4 120.367 1.50 -R1C C4 C5 N1 122.085 1.50 -R1C C4 C5 C6 121.334 1.50 -R1C N1 C5 C6 116.581 1.50 -R1C C5 C6 N2 116.581 1.50 -R1C C5 C6 C7 121.334 1.50 -R1C N2 C6 C7 122.085 1.50 -R1C C6 C7 C8 119.060 1.50 -R1C C6 C7 H7 120.367 1.50 -R1C C8 C7 H7 120.573 1.50 -R1C C7 C8 C9 119.277 1.50 -R1C C7 C8 H8 120.268 1.50 -R1C C9 C8 H8 120.455 1.50 -R1C C10 C9 C8 118.494 1.50 -R1C C10 C9 H9 120.683 1.50 -R1C C8 C9 H9 120.818 1.50 -R1C N2 C10 C9 123.665 1.50 -R1C N2 C10 H10 117.868 1.86 -R1C C9 C10 H10 118.470 1.50 -R1C C12 C11 N3 123.665 1.50 -R1C C12 C11 H11 118.470 1.50 -R1C N3 C11 H11 117.868 1.86 -R1C C11 C12 C13 118.494 1.50 -R1C C11 C12 H12 120.683 1.50 -R1C C13 C12 H12 120.818 1.50 -R1C C12 C13 C14 119.277 1.50 -R1C C12 C13 H13 120.455 1.50 -R1C C14 C13 H13 120.268 1.50 -R1C C13 C14 C15 119.060 1.50 -R1C C13 C14 H14 120.573 1.50 -R1C C15 C14 H14 120.367 1.50 -R1C N3 C15 C14 122.085 1.50 -R1C N3 C15 C16 116.581 1.50 -R1C C14 C15 C16 121.334 1.50 -R1C C15 C16 N4 116.581 1.50 -R1C C15 C16 C17 121.334 1.50 -R1C N4 C16 C17 122.085 1.50 -R1C C16 C17 C18 119.060 1.50 -R1C C16 C17 H17 120.367 1.50 -R1C C18 C17 H17 120.573 1.50 -R1C C17 C18 C19 119.277 1.50 -R1C C17 C18 H18 120.268 1.50 -R1C C19 C18 H18 120.455 1.50 -R1C C20 C19 C18 118.494 1.50 -R1C C20 C19 H19 120.683 1.50 -R1C C18 C19 H19 120.818 1.50 -R1C N4 C20 C19 123.665 1.50 -R1C N4 C20 H20 117.868 1.86 -R1C C19 C20 H20 118.470 1.50 -R1C N6 RH N2 180.0 7.319 -R1C N6 RH N3 90.1 5.91 -R1C N6 RH N4 90.1 5.91 -R1C N6 RH N5 90.1 5.91 -R1C N6 RH N1 90.1 5.91 -R1C N2 RH N3 90.1 5.91 -R1C N2 RH N4 90.1 5.91 -R1C N2 RH N5 90.1 5.91 -R1C N2 RH N1 90.1 5.91 -R1C N3 RH N4 90.1 5.91 -R1C N3 RH N5 180.0 7.319 -R1C N3 RH N1 90.1 5.91 -R1C N4 RH N5 90.1 5.91 -R1C N4 RH N1 180.0 7.319 -R1C N5 RH N1 90.1 5.91 +R1C RH N1 C1 121.2895 5.0 +R1C RH N1 C5 121.2895 5.0 +R1C RH N6 C22 120.00 5.0 +R1C RH N3 C11 121.2895 5.0 +R1C RH N3 C15 121.2895 5.0 +R1C RH N2 C6 121.2895 5.0 +R1C RH N2 C10 121.2895 5.0 +R1C RH N5 C21 120.00 5.0 +R1C RH N4 C16 121.2895 5.0 +R1C RH N4 C20 121.2895 5.0 +R1C C22 C21 N5 119.540 1.83 +R1C C22 C21 C38 120.647 1.50 +R1C N5 C21 C38 119.813 2.81 +R1C N6 C22 C23 119.746 2.81 +R1C N6 C22 C21 119.473 1.83 +R1C C23 C22 C21 120.781 1.50 +R1C C24 C23 C22 120.770 2.80 +R1C C24 C23 C32 119.582 1.50 +R1C C22 C23 C32 119.648 1.50 +R1C C25 C24 C29 117.460 1.50 +R1C C25 C24 C23 123.260 1.50 +R1C C29 C24 C23 119.280 1.50 +R1C C26 C25 C24 121.302 1.50 +R1C C26 C25 H25 119.325 1.50 +R1C C24 C25 H25 119.373 1.50 +R1C C27 C26 C25 120.260 1.50 +R1C C27 C26 H26 119.887 1.50 +R1C C25 C26 H26 119.853 1.50 +R1C C26 C27 C28 120.282 1.50 +R1C C26 C27 H27 119.844 1.50 +R1C C28 C27 H27 119.874 1.50 +R1C C27 C28 C29 121.027 1.50 +R1C C27 C28 H28 119.654 1.50 +R1C C29 C28 H28 119.319 1.50 +R1C C28 C29 C24 119.669 1.50 +R1C C28 C29 C30 120.670 1.50 +R1C C24 C29 C30 119.662 1.50 +R1C C29 C30 C31 121.132 1.50 +R1C C29 C30 H30 119.212 1.50 +R1C C31 C30 H30 119.656 1.50 +R1C C30 C31 C32 121.425 1.50 +R1C C30 C31 H31 119.322 1.50 +R1C C32 C31 H31 119.253 1.50 +R1C C23 C32 C31 118.919 1.50 +R1C C23 C32 C33 119.789 1.50 +R1C C31 C32 C33 121.292 1.50 +R1C C32 C33 C38 119.487 1.50 +R1C C32 C33 C34 122.562 1.50 +R1C C38 C33 C34 117.951 1.50 +R1C C33 C34 C35 121.309 1.50 +R1C C33 C34 H34 119.370 1.50 +R1C C35 C34 H34 119.321 1.50 +R1C C34 C35 C36 120.267 1.50 +R1C C34 C35 H35 119.850 1.50 +R1C C36 C35 H35 119.883 1.50 +R1C C37 C36 C35 120.289 1.50 +R1C C37 C36 H36 119.871 1.50 +R1C C35 C36 H36 119.840 1.50 +R1C C38 C37 C36 120.927 1.50 +R1C C38 C37 H37 119.522 1.50 +R1C C36 C37 H37 119.551 1.50 +R1C C21 C38 C33 119.648 1.50 +R1C C21 C38 C37 121.095 3.00 +R1C C33 C38 C37 119.257 1.50 +R1C C1 N1 C5 117.421 1.50 +R1C C6 N2 C10 117.421 1.50 +R1C C11 N3 C15 117.421 1.50 +R1C C16 N4 C20 117.421 1.50 +R1C C2 C1 N1 123.665 1.50 +R1C C2 C1 H1 118.470 1.50 +R1C N1 C1 H1 117.868 1.86 +R1C C3 C2 C1 118.494 1.50 +R1C C3 C2 H2 120.818 1.50 +R1C C1 C2 H2 120.683 1.50 +R1C C2 C3 C4 119.277 1.50 +R1C C2 C3 H3 120.455 1.50 +R1C C4 C3 H3 120.268 1.50 +R1C C3 C4 C5 119.060 1.50 +R1C C3 C4 H4 120.573 1.50 +R1C C5 C4 H4 120.367 1.50 +R1C C4 C5 N1 122.085 1.50 +R1C C4 C5 C6 121.334 1.50 +R1C N1 C5 C6 116.581 1.50 +R1C C5 C6 N2 116.581 1.50 +R1C C5 C6 C7 121.334 1.50 +R1C N2 C6 C7 122.085 1.50 +R1C C6 C7 C8 119.060 1.50 +R1C C6 C7 H7 120.367 1.50 +R1C C8 C7 H7 120.573 1.50 +R1C C7 C8 C9 119.277 1.50 +R1C C7 C8 H8 120.268 1.50 +R1C C9 C8 H8 120.455 1.50 +R1C C10 C9 C8 118.494 1.50 +R1C C10 C9 H9 120.683 1.50 +R1C C8 C9 H9 120.818 1.50 +R1C N2 C10 C9 123.665 1.50 +R1C N2 C10 H10 117.868 1.86 +R1C C9 C10 H10 118.470 1.50 +R1C C12 C11 N3 123.665 1.50 +R1C C12 C11 H11 118.470 1.50 +R1C N3 C11 H11 117.868 1.86 +R1C C11 C12 C13 118.494 1.50 +R1C C11 C12 H12 120.683 1.50 +R1C C13 C12 H12 120.818 1.50 +R1C C12 C13 C14 119.277 1.50 +R1C C12 C13 H13 120.455 1.50 +R1C C14 C13 H13 120.268 1.50 +R1C C13 C14 C15 119.060 1.50 +R1C C13 C14 H14 120.573 1.50 +R1C C15 C14 H14 120.367 1.50 +R1C N3 C15 C14 122.085 1.50 +R1C N3 C15 C16 116.581 1.50 +R1C C14 C15 C16 121.334 1.50 +R1C C15 C16 N4 116.581 1.50 +R1C C15 C16 C17 121.334 1.50 +R1C N4 C16 C17 122.085 1.50 +R1C C16 C17 C18 119.060 1.50 +R1C C16 C17 H17 120.367 1.50 +R1C C18 C17 H17 120.573 1.50 +R1C C17 C18 C19 119.277 1.50 +R1C C17 C18 H18 120.268 1.50 +R1C C19 C18 H18 120.455 1.50 +R1C C20 C19 C18 118.494 1.50 +R1C C20 C19 H19 120.683 1.50 +R1C C18 C19 H19 120.818 1.50 +R1C N4 C20 C19 123.665 1.50 +R1C N4 C20 H20 117.868 1.86 +R1C C19 C20 H20 118.470 1.50 +R1C N1 RH N6 90.1 5.91 +R1C N1 RH N2 90.1 5.91 +R1C N1 RH N3 90.1 5.91 +R1C N1 RH N4 180.0 7.32 +R1C N1 RH N5 90.1 5.91 +R1C N6 RH N2 180.0 7.32 +R1C N6 RH N3 90.1 5.91 +R1C N6 RH N4 90.1 5.91 +R1C N6 RH N5 90.1 5.91 +R1C N2 RH N3 90.1 5.91 +R1C N2 RH N4 90.1 5.91 +R1C N2 RH N5 90.1 5.91 +R1C N3 RH N4 90.1 5.91 +R1C N3 RH N5 180.0 7.32 +R1C N4 RH N5 90.1 5.91 loop_ _chem_comp_tor.comp_id @@ -502,190 +509,173 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R1C const_101 C24 C29 C30 C31 0.000 0.0 1 -R1C const_104 C28 C29 C30 H30 0.000 0.0 1 -R1C const_105 C29 C30 C31 C32 0.000 0.0 1 -R1C const_108 H30 C30 C31 H31 0.000 0.0 1 -R1C const_109 C30 C31 C32 C23 0.000 0.0 1 -R1C const_112 H31 C31 C32 C33 0.000 0.0 1 -R1C const_85 C23 C32 C33 C38 0.000 0.0 1 -R1C const_88 C31 C32 C33 C34 0.000 0.0 1 -R1C const_167 C38 C33 C34 C35 0.000 0.0 1 -R1C const_170 C32 C33 C34 H34 0.000 0.0 1 -R1C const_89 C32 C33 C38 C21 0.000 0.0 1 -R1C const_92 C34 C33 C38 C37 0.000 0.0 1 -R1C const_145 C33 C34 C35 C36 0.000 0.0 1 -R1C const_148 H34 C34 C35 H35 0.000 0.0 1 -R1C const_141 C34 C35 C36 C37 0.000 0.0 1 -R1C const_144 H35 C35 C36 H36 0.000 0.0 1 -R1C const_137 C35 C36 C37 C38 0.000 0.0 1 -R1C const_140 H36 C36 C37 H37 0.000 0.0 1 -R1C const_133 C36 C37 C38 C33 0.000 0.0 1 -R1C const_136 H37 C37 C38 C21 0.000 0.0 1 -R1C const_55 C2 C1 N1 C5 0.000 0.0 1 -R1C const_149 C4 C5 N1 C1 0.000 0.0 1 -R1C const_sp2_sp2_1 C7 C6 N2 C10 0.000 0.0 1 -R1C const_165 C9 C10 N2 C6 0.000 0.0 1 -R1C const_19 C12 C11 N3 C15 0.000 0.0 1 -R1C const_155 C14 C15 N3 C11 0.000 0.0 1 -R1C const_37 C17 C16 N4 C20 0.000 0.0 1 -R1C const_171 C19 C20 N4 C16 0.000 0.0 1 -R1C const_57 N1 C1 C2 C3 0.000 0.0 1 -R1C const_60 H1 C1 C2 H2 0.000 0.0 1 -R1C const_61 C1 C2 C3 C4 0.000 0.0 1 -R1C const_64 H2 C2 C3 H3 0.000 0.0 1 -R1C const_65 C2 C3 C4 C5 0.000 0.0 1 -R1C const_68 H3 C3 C4 H4 0.000 0.0 1 -R1C const_69 C3 C4 C5 N1 0.000 0.0 1 -R1C const_72 H4 C4 C5 C6 0.000 0.0 1 -R1C sp2_sp2_151 C4 C5 C6 C7 180.000 5.0 2 -R1C sp2_sp2_154 N1 C5 C6 N2 180.000 5.0 2 -R1C const_sp2_sp2_3 N2 C6 C7 C8 0.000 0.0 1 -R1C const_sp2_sp2_6 C5 C6 C7 H7 0.000 0.0 1 -R1C const_161 C22 C21 C38 C33 0.000 0.0 1 -R1C const_164 N5 C21 C38 C37 0.000 0.0 1 -R1C const_73 C38 C21 C22 C23 0.000 0.0 1 -R1C const_76 N5 C21 C22 N6 0.000 0.0 1 -R1C const_sp2_sp2_7 C6 C7 C8 C9 0.000 0.0 1 -R1C const_10 H7 C7 C8 H8 0.000 0.0 1 -R1C const_11 C7 C8 C9 C10 0.000 0.0 1 -R1C const_14 H8 C8 C9 H9 0.000 0.0 1 -R1C const_15 N2 C10 C9 C8 0.000 0.0 1 -R1C const_18 H10 C10 C9 H9 0.000 0.0 1 -R1C const_21 N3 C11 C12 C13 0.000 0.0 1 -R1C const_24 H11 C11 C12 H12 0.000 0.0 1 -R1C const_25 C11 C12 C13 C14 0.000 0.0 1 -R1C const_28 H12 C12 C13 H13 0.000 0.0 1 -R1C const_29 C12 C13 C14 C15 0.000 0.0 1 -R1C const_32 H13 C13 C14 H14 0.000 0.0 1 -R1C const_33 C13 C14 C15 N3 0.000 0.0 1 -R1C const_36 H14 C14 C15 C16 0.000 0.0 1 -R1C sp2_sp2_157 C14 C15 C16 C17 180.000 5.0 2 -R1C sp2_sp2_160 N3 C15 C16 N4 180.000 5.0 2 -R1C const_39 N4 C16 C17 C18 0.000 0.0 1 -R1C const_42 C15 C16 C17 H17 0.000 0.0 1 -R1C const_77 C21 C22 C23 C32 0.000 0.0 1 -R1C const_80 N6 C22 C23 C24 0.000 0.0 1 -R1C const_43 C16 C17 C18 C19 0.000 0.0 1 -R1C const_46 H17 C17 C18 H18 0.000 0.0 1 -R1C const_47 C17 C18 C19 C20 0.000 0.0 1 -R1C const_50 H18 C18 C19 H19 0.000 0.0 1 -R1C const_51 C18 C19 C20 N4 0.000 0.0 1 -R1C const_54 H19 C19 C20 H20 0.000 0.0 1 -R1C const_81 C24 C23 C32 C31 0.000 0.0 1 -R1C const_84 C22 C23 C32 C33 0.000 0.0 1 -R1C const_93 C32 C23 C24 C29 0.000 0.0 1 -R1C const_96 C22 C23 C24 C25 0.000 0.0 1 -R1C const_97 C25 C24 C29 C28 0.000 0.0 1 -R1C const_100 C23 C24 C29 C30 0.000 0.0 1 -R1C const_113 C29 C24 C25 C26 0.000 0.0 1 -R1C const_116 C23 C24 C25 H25 0.000 0.0 1 -R1C const_117 C24 C25 C26 C27 0.000 0.0 1 -R1C const_120 H25 C25 C26 H26 0.000 0.0 1 -R1C const_121 C25 C26 C27 C28 0.000 0.0 1 -R1C const_124 H26 C26 C27 H27 0.000 0.0 1 -R1C const_125 C26 C27 C28 C29 0.000 0.0 1 -R1C const_128 H27 C27 C28 H28 0.000 0.0 1 -R1C const_129 C27 C28 C29 C24 0.000 0.0 1 -R1C const_132 H28 C28 C29 C30 0.000 0.0 1 +R1C const_0 C28 C29 C30 C31 180.000 0.0 1 +R1C const_1 C29 C30 C31 C32 0.000 0.0 1 +R1C const_2 C30 C31 C32 C23 0.000 0.0 1 +R1C const_3 C23 C32 C33 C38 0.000 0.0 1 +R1C const_4 C32 C33 C34 C35 180.000 0.0 1 +R1C const_5 C32 C33 C38 C21 0.000 0.0 1 +R1C const_6 C33 C34 C35 C36 0.000 0.0 1 +R1C const_7 C34 C35 C36 C37 0.000 0.0 1 +R1C const_8 C35 C36 C37 C38 0.000 0.0 1 +R1C const_9 C36 C37 C38 C21 180.000 0.0 1 +R1C const_10 C2 C1 N1 C5 0.000 0.0 1 +R1C const_11 C4 C5 N1 C1 0.000 0.0 1 +R1C const_12 C5 C6 N2 C10 180.000 0.0 1 +R1C const_13 C9 C10 N2 C6 0.000 0.0 1 +R1C const_14 C12 C11 N3 C15 0.000 0.0 1 +R1C const_15 C14 C15 N3 C11 0.000 0.0 1 +R1C const_16 C15 C16 N4 C20 180.000 0.0 1 +R1C const_17 C19 C20 N4 C16 0.000 0.0 1 +R1C const_18 N1 C1 C2 C3 0.000 0.0 1 +R1C const_19 C1 C2 C3 C4 0.000 0.0 1 +R1C const_20 C2 C3 C4 C5 0.000 0.0 1 +R1C const_21 C3 C4 C5 N1 0.000 0.0 1 +R1C sp2_sp2_1 C4 C5 C6 N2 0.000 5.0 2 +R1C const_22 C5 C6 C7 C8 180.000 0.0 1 +R1C const_23 N5 C21 C38 C33 180.000 0.0 1 +R1C const_24 N5 C21 C22 N6 0.000 0.0 1 +R1C const_25 C6 C7 C8 C9 0.000 0.0 1 +R1C const_26 C7 C8 C9 C10 0.000 0.0 1 +R1C const_27 N2 C10 C9 C8 0.000 0.0 1 +R1C const_28 N3 C11 C12 C13 0.000 0.0 1 +R1C const_29 C11 C12 C13 C14 0.000 0.0 1 +R1C const_30 C12 C13 C14 C15 0.000 0.0 1 +R1C const_31 C13 C14 C15 N3 0.000 0.0 1 +R1C sp2_sp2_2 N3 C15 C16 N4 180.000 5.0 2 +R1C const_32 C15 C16 C17 C18 180.000 0.0 1 +R1C const_33 N6 C22 C23 C24 0.000 0.0 1 +R1C const_34 C16 C17 C18 C19 0.000 0.0 1 +R1C const_35 C17 C18 C19 C20 0.000 0.0 1 +R1C const_36 C18 C19 C20 N4 0.000 0.0 1 +R1C const_37 C24 C23 C32 C31 0.000 0.0 1 +R1C const_38 C22 C23 C24 C25 0.000 0.0 1 +R1C const_39 C25 C24 C29 C28 0.000 0.0 1 +R1C const_40 C29 C24 C25 C26 0.000 0.0 1 +R1C const_41 C24 C25 C26 C27 0.000 0.0 1 +R1C const_42 C25 C26 C27 C28 0.000 0.0 1 +R1C const_43 C26 C27 C28 C29 0.000 0.0 1 +R1C const_44 C27 C28 C29 C24 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R1C plan-1 C22 0.020 -R1C plan-1 C23 0.020 -R1C plan-1 C24 0.020 -R1C plan-1 C25 0.020 -R1C plan-1 C28 0.020 -R1C plan-1 C29 0.020 -R1C plan-1 C30 0.020 -R1C plan-1 C31 0.020 -R1C plan-1 C32 0.020 -R1C plan-1 C33 0.020 -R1C plan-1 H30 0.020 -R1C plan-1 H31 0.020 -R1C plan-2 C23 0.020 -R1C plan-2 C24 0.020 -R1C plan-2 C25 0.020 -R1C plan-2 C26 0.020 -R1C plan-2 C27 0.020 -R1C plan-2 C28 0.020 -R1C plan-2 C29 0.020 -R1C plan-2 C30 0.020 -R1C plan-2 H25 0.020 -R1C plan-2 H26 0.020 -R1C plan-2 H27 0.020 -R1C plan-2 H28 0.020 -R1C plan-3 C21 0.020 -R1C plan-3 C22 0.020 -R1C plan-3 C23 0.020 -R1C plan-3 C24 0.020 -R1C plan-3 C31 0.020 -R1C plan-3 C32 0.020 -R1C plan-3 C33 0.020 -R1C plan-3 C34 0.020 -R1C plan-3 C37 0.020 -R1C plan-3 C38 0.020 -R1C plan-3 N5 0.020 -R1C plan-3 N6 0.020 -R1C plan-4 C21 0.020 -R1C plan-4 C32 0.020 -R1C plan-4 C33 0.020 -R1C plan-4 C34 0.020 -R1C plan-4 C35 0.020 -R1C plan-4 C36 0.020 -R1C plan-4 C37 0.020 -R1C plan-4 C38 0.020 -R1C plan-4 H34 0.020 -R1C plan-4 H35 0.020 -R1C plan-4 H36 0.020 -R1C plan-4 H37 0.020 -R1C plan-5 C1 0.020 -R1C plan-5 C2 0.020 -R1C plan-5 C3 0.020 -R1C plan-5 C4 0.020 -R1C plan-5 C5 0.020 -R1C plan-5 C6 0.020 -R1C plan-5 H1 0.020 -R1C plan-5 H2 0.020 -R1C plan-5 H3 0.020 -R1C plan-5 H4 0.020 -R1C plan-5 N1 0.020 -R1C plan-6 C10 0.020 -R1C plan-6 C5 0.020 -R1C plan-6 C6 0.020 -R1C plan-6 C7 0.020 -R1C plan-6 C8 0.020 -R1C plan-6 C9 0.020 -R1C plan-6 H10 0.020 -R1C plan-6 H7 0.020 -R1C plan-6 H8 0.020 -R1C plan-6 H9 0.020 -R1C plan-6 N2 0.020 -R1C plan-7 C11 0.020 -R1C plan-7 C12 0.020 -R1C plan-7 C13 0.020 -R1C plan-7 C14 0.020 -R1C plan-7 C15 0.020 -R1C plan-7 C16 0.020 -R1C plan-7 H11 0.020 -R1C plan-7 H12 0.020 -R1C plan-7 H13 0.020 -R1C plan-7 H14 0.020 -R1C plan-7 N3 0.020 -R1C plan-8 C15 0.020 -R1C plan-8 C16 0.020 -R1C plan-8 C17 0.020 -R1C plan-8 C18 0.020 -R1C plan-8 C19 0.020 -R1C plan-8 C20 0.020 -R1C plan-8 H17 0.020 -R1C plan-8 H18 0.020 -R1C plan-8 H19 0.020 -R1C plan-8 H20 0.020 -R1C plan-8 N4 0.020 +R1C plan-9 RH 0.060 +R1C plan-9 N1 0.060 +R1C plan-9 C1 0.060 +R1C plan-9 C5 0.060 +R1C plan-10 RH 0.060 +R1C plan-10 N6 0.060 +R1C plan-10 C22 0.060 +R1C plan-11 RH 0.060 +R1C plan-11 N3 0.060 +R1C plan-11 C11 0.060 +R1C plan-11 C15 0.060 +R1C plan-12 RH 0.060 +R1C plan-12 N2 0.060 +R1C plan-12 C6 0.060 +R1C plan-12 C10 0.060 +R1C plan-13 RH 0.060 +R1C plan-13 N5 0.060 +R1C plan-13 C21 0.060 +R1C plan-14 RH 0.060 +R1C plan-14 N4 0.060 +R1C plan-14 C16 0.060 +R1C plan-14 C20 0.060 +R1C plan-1 C22 0.020 +R1C plan-1 C23 0.020 +R1C plan-1 C24 0.020 +R1C plan-1 C25 0.020 +R1C plan-1 C28 0.020 +R1C plan-1 C29 0.020 +R1C plan-1 C30 0.020 +R1C plan-1 C31 0.020 +R1C plan-1 C32 0.020 +R1C plan-1 C33 0.020 +R1C plan-1 H30 0.020 +R1C plan-1 H31 0.020 +R1C plan-2 C23 0.020 +R1C plan-2 C24 0.020 +R1C plan-2 C25 0.020 +R1C plan-2 C26 0.020 +R1C plan-2 C27 0.020 +R1C plan-2 C28 0.020 +R1C plan-2 C29 0.020 +R1C plan-2 C30 0.020 +R1C plan-2 H25 0.020 +R1C plan-2 H26 0.020 +R1C plan-2 H27 0.020 +R1C plan-2 H28 0.020 +R1C plan-3 C21 0.020 +R1C plan-3 C22 0.020 +R1C plan-3 C23 0.020 +R1C plan-3 C24 0.020 +R1C plan-3 C31 0.020 +R1C plan-3 C32 0.020 +R1C plan-3 C33 0.020 +R1C plan-3 C34 0.020 +R1C plan-3 C37 0.020 +R1C plan-3 C38 0.020 +R1C plan-3 N5 0.020 +R1C plan-3 N6 0.020 +R1C plan-4 C21 0.020 +R1C plan-4 C32 0.020 +R1C plan-4 C33 0.020 +R1C plan-4 C34 0.020 +R1C plan-4 C35 0.020 +R1C plan-4 C36 0.020 +R1C plan-4 C37 0.020 +R1C plan-4 C38 0.020 +R1C plan-4 H34 0.020 +R1C plan-4 H35 0.020 +R1C plan-4 H36 0.020 +R1C plan-4 H37 0.020 +R1C plan-5 C1 0.020 +R1C plan-5 C2 0.020 +R1C plan-5 C3 0.020 +R1C plan-5 C4 0.020 +R1C plan-5 C5 0.020 +R1C plan-5 C6 0.020 +R1C plan-5 H1 0.020 +R1C plan-5 H2 0.020 +R1C plan-5 H3 0.020 +R1C plan-5 H4 0.020 +R1C plan-5 N1 0.020 +R1C plan-6 C10 0.020 +R1C plan-6 C5 0.020 +R1C plan-6 C6 0.020 +R1C plan-6 C7 0.020 +R1C plan-6 C8 0.020 +R1C plan-6 C9 0.020 +R1C plan-6 H10 0.020 +R1C plan-6 H7 0.020 +R1C plan-6 H8 0.020 +R1C plan-6 H9 0.020 +R1C plan-6 N2 0.020 +R1C plan-7 C11 0.020 +R1C plan-7 C12 0.020 +R1C plan-7 C13 0.020 +R1C plan-7 C14 0.020 +R1C plan-7 C15 0.020 +R1C plan-7 C16 0.020 +R1C plan-7 H11 0.020 +R1C plan-7 H12 0.020 +R1C plan-7 H13 0.020 +R1C plan-7 H14 0.020 +R1C plan-7 N3 0.020 +R1C plan-8 C15 0.020 +R1C plan-8 C16 0.020 +R1C plan-8 C17 0.020 +R1C plan-8 C18 0.020 +R1C plan-8 C19 0.020 +R1C plan-8 C20 0.020 +R1C plan-8 H17 0.020 +R1C plan-8 H18 0.020 +R1C plan-8 H19 0.020 +R1C plan-8 H20 0.020 +R1C plan-8 N4 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -746,14 +736,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R1C acedrg 289 "dictionary generator" -R1C acedrg_database 12 "data source" -R1C rdkit 2019.09.1 "Chemoinformatics tool" -R1C servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R1C servalcat 0.4.62 'optimization tool' +R1C acedrg 311 'dictionary generator' +R1C 'acedrg_database' 12 'data source' +R1C rdkit 2019.09.1 'Chemoinformatics tool' +R1C servalcat 0.4.93 'optimization tool' +R1C metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R1N.cif b/r/R1N.cif index 635dcdd481..90bc00fe66 100644 --- a/r/R1N.cif +++ b/r/R1N.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R1N R1N . NON-POLYMER 47 22 . data_comp_R1N - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,68 +20,68 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R1N RH RH RH RH 3.00 0.968 26.587 33.823 -R1N C1 C1 C CR5 -1 1.184 28.454 32.145 -R1N C2 C2 C CH3 0 0.372 27.051 31.110 -R1N C3 C3 C CH3 0 1.234 29.735 33.571 -R1N C4 C4 C CR56 0 3.077 29.437 31.473 -R1N C5 C5 C CR56 0 2.758 28.434 30.557 -R1N C6 C6 C CR16 0 3.573 28.172 29.464 -R1N C7 C7 C CR16 0 4.707 28.945 29.332 -R1N C8 C8 C CR16 0 5.024 29.941 30.244 -R1N C9 C9 C CR16 0 4.222 30.210 31.331 -R1N C10 C10 C CR5 -1 2.980 26.421 34.471 -R1N C11 C11 C CH3 0 4.154 27.296 34.121 -R1N C12 C12 C CR5 0 2.540 25.258 33.744 -R1N C13 C13 C CH3 0 3.140 24.711 32.477 -R1N C14 C14 C CR5 0 1.409 24.701 34.445 -R1N C15 C15 C CH3 0 0.603 23.495 34.044 -R1N C16 C16 C CR5 0 1.151 25.521 35.599 -R1N C17 C17 C CH3 0 0.050 25.257 36.592 -R1N C18 C18 C CR5 0 2.124 26.583 35.619 -R1N C19 C19 C CH3 0 2.255 27.656 36.667 -R1N N1 N1 N NR5 0 1.590 27.848 30.950 -R1N N2 N2 N NR5 1 2.108 29.468 32.430 -R1N CL1 CL1 CL CL -1 -1.198 27.520 34.367 -R1N H1 H1 H H 0 0.044 26.857 30.219 -R1N H2 H2 H H 0 -0.350 27.496 31.586 -R1N H3 H3 H H 0 0.574 26.199 31.528 -R1N H4 H4 H H 0 1.561 30.541 33.998 -R1N H5 H5 H H 0 1.272 29.026 34.231 -R1N H6 H6 H H 0 0.311 29.909 33.310 -R1N H7 H7 H H 0 3.364 27.497 28.843 -R1N H8 H8 H H 0 5.281 28.792 28.602 -R1N H9 H9 H H 0 5.807 30.447 30.117 -R1N H10 H10 H H 0 4.440 30.887 31.947 -R1N H11 H11 H H 0 3.961 28.218 34.352 -R1N H12 H12 H H 0 4.334 27.247 33.169 -R1N H13 H13 H H 0 4.937 26.999 34.611 -R1N H14 H14 H H 0 3.088 23.742 32.476 -R1N H15 H15 H H 0 4.073 24.969 32.410 -R1N H16 H16 H H 0 2.658 25.057 31.710 -R1N H17 H17 H H 0 0.284 23.028 34.832 -R1N H18 H18 H H 0 1.151 22.884 33.526 -R1N H19 H19 H H 0 -0.156 23.775 33.508 -R1N H20 H20 H H 0 0.126 25.856 37.351 -R1N H21 H21 H H 0 0.113 24.343 36.912 -R1N H22 H22 H H 0 -0.813 25.384 36.169 -R1N H23 H23 H H 0 1.395 27.820 37.086 -R1N H24 H24 H H 0 2.562 28.482 36.261 -R1N H25 H25 H H 0 2.892 27.374 37.343 +R1N RH RH RH RH 3.00 1.355 26.648 33.802 +R1N C1 C1 C CR5 -1 2.433 28.011 32.363 +R1N C2 C2 C CH3 0 1.730 26.495 30.510 +R1N C3 C3 C CH3 0 3.356 29.875 33.770 +R1N C4 C4 C CR56 0 3.433 29.646 31.239 +R1N C5 C5 C CR56 0 2.979 28.703 30.325 +R1N C6 C6 C CR16 0 3.175 28.859 28.955 +R1N C7 C7 C CR16 0 3.844 30.000 28.549 +R1N C8 C8 C CR16 0 4.299 30.946 29.463 +R1N C9 C9 C CR16 0 4.106 30.794 30.825 +R1N C10 C10 C CR5 -1 2.960 25.950 34.933 +R1N C11 C11 C CH3 0 4.415 26.317 34.805 +R1N C12 C12 C CR5 0 2.322 24.883 34.209 +R1N C13 C13 C CH3 0 3.005 23.987 33.210 +R1N C14 C14 C CR5 0 0.937 24.835 34.617 +R1N C15 C15 C CH3 0 -0.122 23.892 34.111 +R1N C16 C16 C CR5 0 0.723 25.874 35.589 +R1N C17 C17 C CH3 0 -0.590 26.167 36.264 +R1N C18 C18 C CR5 0 1.970 26.566 35.786 +R1N C19 C19 C CH3 0 2.157 27.708 36.749 +R1N N1 N1 N NR5 0 2.367 27.705 31.034 +R1N N2 N2 N NR5 1 3.090 29.207 32.494 +R1N CL1 CL1 CL CL -1 -0.081 28.585 33.776 +R1N H1 H1 H H 0 1.273 26.701 29.681 +R1N H2 H2 H H 0 1.090 26.159 31.156 +R1N H3 H3 H H 0 2.406 25.821 30.346 +R1N H4 H4 H H 0 4.188 30.368 33.713 +R1N H5 H5 H H 0 3.425 29.215 34.471 +R1N H6 H6 H H 0 2.632 30.486 33.972 +R1N H7 H7 H H 0 2.870 28.224 28.332 +R1N H8 H8 H H 0 3.993 30.139 27.630 +R1N H9 H9 H H 0 4.750 31.710 29.149 +R1N H10 H10 H H 0 4.416 31.437 31.436 +R1N H11 H11 H H 0 4.568 27.208 35.155 +R1N H12 H12 H H 0 4.679 26.303 33.871 +R1N H13 H13 H H 0 4.955 25.681 35.302 +R1N H14 H14 H H 0 2.508 23.162 33.103 +R1N H15 H15 H H 0 3.899 23.767 33.519 +R1N H16 H16 H H 0 3.066 24.438 32.354 +R1N H17 H17 H H 0 -0.741 23.672 34.825 +R1N H18 H18 H H 0 0.285 23.071 33.793 +R1N H19 H19 H H 0 -0.609 24.311 33.383 +R1N H20 H20 H H 0 -0.452 26.712 37.054 +R1N H21 H21 H H 0 -1.014 25.336 36.535 +R1N H22 H22 H H 0 -1.175 26.638 35.649 +R1N H23 H23 H H 0 1.434 28.347 36.644 +R1N H24 H24 H H 0 2.998 28.158 36.580 +R1N H25 H25 H H 0 2.153 27.369 37.659 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -R1N C1 C[5a](N[5a]C[5a,6a]C)2{2|C<3>} -R1N C2 C(N[5a]C[5a,6a]C[5a])(H)3 -R1N C3 C(N[5a]C[5a,6a]C[5a])(H)3 -R1N C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>} -R1N C5 C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>} -R1N C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} -R1N C7 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} -R1N C8 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} -R1N C9 C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R1N C1 C[5](N[5]C[5,6a]C)2{2|C<3>} +R1N C2 C(N[5]C[5,6a]C[5])(H)3 +R1N C3 C(N[5]C[5,6a]C[5])(H)3 +R1N C4 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +R1N C5 C[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(N[5]C[5]C){1|C<3>,1|C<4>,2|H<1>} +R1N C6 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} +R1N C7 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +R1N C8 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +R1N C9 C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<3>} R1N C10 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} R1N C11 C(C[5a]C[5a]2)(H)3 R1N C12 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} @@ -93,19 +92,19 @@ R1N C16 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} R1N C17 C(C[5a]C[5a]2)(H)3 R1N C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} R1N C19 C(C[5a]C[5a]2)(H)3 -R1N N1 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>} -R1N N2 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>} +R1N N1 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} +R1N N2 N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5])(CH3){1|C<4>,1|H<1>,2|C<3>} R1N CL1 Cl -R1N H1 H(CN[5a]HH) -R1N H2 H(CN[5a]HH) -R1N H3 H(CN[5a]HH) -R1N H4 H(CN[5a]HH) -R1N H5 H(CN[5a]HH) -R1N H6 H(CN[5a]HH) -R1N H7 H(C[6a]C[5a,6a]C[6a]) +R1N H1 H(CN[5]HH) +R1N H2 H(CN[5]HH) +R1N H3 H(CN[5]HH) +R1N H4 H(CN[5]HH) +R1N H5 H(CN[5]HH) +R1N H6 H(CN[5]HH) +R1N H7 H(C[6a]C[5,6a]C[6a]) R1N H8 H(C[6a]C[6a]2) R1N H9 H(C[6a]C[6a]2) -R1N H10 H(C[6a]C[5a,6a]C[6a]) +R1N H10 H(C[6a]C[5,6a]C[6a]) R1N H11 H(CC[5a]HH) R1N H12 H(CC[5a]HH) R1N H13 H(CC[5a]HH) @@ -132,25 +131,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R1N C1 RH SING n 2.16 0.06 2.16 0.06 -R1N C10 RH SING n 2.16 0.06 2.16 0.06 -R1N C12 RH SING n 2.16 0.06 2.16 0.06 -R1N C14 RH SING n 2.16 0.06 2.16 0.06 -R1N C16 RH SING n 2.16 0.06 2.16 0.06 -R1N C18 RH SING n 2.16 0.06 2.16 0.06 -R1N RH CL1 SING n 2.41 0.02 2.41 0.02 -R1N C1 N1 SINGLE y 1.361 0.0200 1.361 0.0200 -R1N C1 N2 DOUBLE y 1.361 0.0200 1.361 0.0200 -R1N C2 N1 SINGLE n 1.455 0.0100 1.455 0.0100 -R1N C3 N2 SINGLE n 1.455 0.0100 1.455 0.0100 -R1N C4 C5 DOUBLE y 1.398 0.0100 1.398 0.0100 -R1N C4 C9 SINGLE y 1.388 0.0100 1.388 0.0100 -R1N C4 N2 SINGLE y 1.364 0.0100 1.364 0.0100 -R1N C5 C6 SINGLE y 1.388 0.0100 1.388 0.0100 -R1N C5 N1 SINGLE y 1.364 0.0100 1.364 0.0100 -R1N C6 C7 DOUBLE y 1.378 0.0115 1.378 0.0115 -R1N C7 C8 SINGLE y 1.387 0.0100 1.387 0.0100 -R1N C8 C9 DOUBLE y 1.378 0.0115 1.378 0.0115 +R1N C1 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C10 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C12 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C14 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C16 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N C18 RH SINGLE n 2.16 0.06 2.16 0.06 +R1N RH CL1 SINGLE n 2.41 0.02 2.41 0.02 +R1N C1 N1 SINGLE y 1.362 0.0200 1.362 0.0200 +R1N C1 N2 DOUBLE y 1.362 0.0200 1.362 0.0200 +R1N C2 N1 SINGLE n 1.463 0.0100 1.463 0.0100 +R1N C3 N2 SINGLE n 1.463 0.0100 1.463 0.0100 +R1N C4 C5 DOUBLE y 1.389 0.0102 1.389 0.0102 +R1N C4 C9 SINGLE y 1.391 0.0100 1.391 0.0100 +R1N C4 N2 SINGLE y 1.364 0.0189 1.364 0.0189 +R1N C5 C6 SINGLE y 1.391 0.0100 1.391 0.0100 +R1N C5 N1 SINGLE y 1.364 0.0189 1.364 0.0189 +R1N C6 C7 DOUBLE y 1.384 0.0100 1.384 0.0100 +R1N C7 C8 SINGLE y 1.394 0.0142 1.394 0.0142 +R1N C8 C9 DOUBLE y 1.384 0.0100 1.384 0.0100 R1N C10 C11 SINGLE n 1.500 0.0100 1.500 0.0100 R1N C10 C12 SINGLE y 1.404 0.0200 1.404 0.0200 R1N C10 C18 SINGLE y 1.404 0.0200 1.404 0.0200 @@ -161,16 +160,16 @@ R1N C14 C16 SINGLE y 1.404 0.0200 1.404 0.0200 R1N C16 C17 SINGLE n 1.500 0.0100 1.500 0.0100 R1N C16 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 R1N C18 C19 SINGLE n 1.500 0.0100 1.500 0.0100 -R1N C2 H1 SINGLE n 1.092 0.0100 0.969 0.0168 -R1N C2 H2 SINGLE n 1.092 0.0100 0.969 0.0168 -R1N C2 H3 SINGLE n 1.092 0.0100 0.969 0.0168 -R1N C3 H4 SINGLE n 1.092 0.0100 0.969 0.0168 -R1N C3 H5 SINGLE n 1.092 0.0100 0.969 0.0168 -R1N C3 H6 SINGLE n 1.092 0.0100 0.969 0.0168 -R1N C6 H7 SINGLE n 1.085 0.0150 0.941 0.0169 -R1N C7 H8 SINGLE n 1.085 0.0150 0.941 0.0176 -R1N C8 H9 SINGLE n 1.085 0.0150 0.941 0.0176 -R1N C9 H10 SINGLE n 1.085 0.0150 0.941 0.0169 +R1N C2 H1 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C2 H2 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C2 H3 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C3 H4 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C3 H5 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C3 H6 SINGLE n 1.092 0.0100 0.969 0.0150 +R1N C6 H7 SINGLE n 1.085 0.0150 0.940 0.0114 +R1N C7 H8 SINGLE n 1.085 0.0150 0.941 0.0148 +R1N C8 H9 SINGLE n 1.085 0.0150 0.941 0.0148 +R1N C9 H10 SINGLE n 1.085 0.0150 0.940 0.0114 R1N C11 H11 SINGLE n 1.092 0.0100 0.971 0.0135 R1N C11 H12 SINGLE n 1.092 0.0100 0.971 0.0135 R1N C11 H13 SINGLE n 1.092 0.0100 0.971 0.0135 @@ -194,109 +193,111 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R1N N1 C1 N2 108.191 3.00 -R1N N1 C2 H1 109.520 2.34 -R1N N1 C2 H2 109.520 2.34 -R1N N1 C2 H3 109.520 2.34 -R1N H1 C2 H2 109.437 2.37 -R1N H1 C2 H3 109.437 2.37 -R1N H2 C2 H3 109.437 2.37 -R1N N2 C3 H4 109.520 2.34 -R1N N2 C3 H5 109.520 2.34 -R1N N2 C3 H6 109.520 2.34 -R1N H4 C3 H5 109.437 2.37 -R1N H4 C3 H6 109.437 2.37 -R1N H5 C3 H6 109.437 2.37 -R1N C5 C4 C9 121.491 1.50 -R1N C5 C4 N2 107.713 1.50 -R1N C9 C4 N2 130.796 2.16 -R1N C4 C5 C6 121.491 1.50 -R1N C4 C5 N1 107.713 1.50 -R1N C6 C5 N1 130.796 2.16 -R1N C5 C6 C7 116.822 1.50 -R1N C5 C6 H7 121.698 1.50 -R1N C7 C6 H7 121.480 1.50 -R1N C6 C7 C8 121.686 1.50 -R1N C6 C7 H8 119.098 1.50 -R1N C8 C7 H8 119.216 1.50 -R1N C7 C8 C9 121.686 1.50 -R1N C7 C8 H9 119.216 1.50 -R1N C9 C8 H9 119.098 1.50 -R1N C4 C9 C8 116.822 1.50 -R1N C4 C9 H10 121.698 1.50 -R1N C8 C9 H10 121.480 1.50 -R1N C11 C10 C12 126.000 3.00 -R1N C11 C10 C18 126.000 3.00 -R1N C12 C10 C18 108.000 1.50 -R1N C10 C11 H11 109.590 1.50 -R1N C10 C11 H12 109.590 1.50 -R1N C10 C11 H13 109.590 1.50 -R1N H11 C11 H12 109.322 1.87 -R1N H11 C11 H13 109.322 1.87 -R1N H12 C11 H13 109.322 1.87 -R1N C10 C12 C13 126.000 3.00 -R1N C10 C12 C14 108.000 1.50 -R1N C13 C12 C14 126.000 3.00 -R1N C12 C13 H14 109.590 1.50 -R1N C12 C13 H15 109.590 1.50 -R1N C12 C13 H16 109.590 1.50 -R1N H14 C13 H15 109.322 1.87 -R1N H14 C13 H16 109.322 1.87 -R1N H15 C13 H16 109.322 1.87 -R1N C12 C14 C15 126.000 3.00 -R1N C12 C14 C16 108.000 1.50 -R1N C15 C14 C16 126.000 3.00 -R1N C14 C15 H17 109.590 1.50 -R1N C14 C15 H18 109.590 1.50 -R1N C14 C15 H19 109.590 1.50 -R1N H17 C15 H18 109.322 1.87 -R1N H17 C15 H19 109.322 1.87 -R1N H18 C15 H19 109.322 1.87 -R1N C14 C16 C17 126.000 3.00 -R1N C14 C16 C18 108.000 1.50 -R1N C17 C16 C18 126.000 3.00 -R1N C16 C17 H20 109.590 1.50 -R1N C16 C17 H21 109.590 1.50 -R1N C16 C17 H22 109.590 1.50 -R1N H20 C17 H21 109.322 1.87 -R1N H20 C17 H22 109.322 1.87 -R1N H21 C17 H22 109.322 1.87 -R1N C10 C18 C16 108.000 1.50 -R1N C10 C18 C19 126.000 3.00 -R1N C16 C18 C19 126.000 3.00 -R1N C18 C19 H23 109.590 1.50 -R1N C18 C19 H24 109.590 1.50 -R1N C18 C19 H25 109.590 1.50 -R1N H23 C19 H24 109.322 1.87 -R1N H23 C19 H25 109.322 1.87 -R1N H24 C19 H25 109.322 1.87 -R1N C1 N1 C2 61.575 3.00 -R1N C1 N1 C5 108.191 3.00 -R1N C2 N1 C5 190.234 1.55 -R1N C1 N2 C3 61.575 3.00 -R1N C1 N2 C4 108.191 3.00 -R1N C3 N2 C4 190.234 1.55 -R1N C1 RH C12 110.212 5.0 -R1N C1 RH C14 154.756 5.0 -R1N C1 RH CL1 75.522 5.0 -R1N C1 RH C10 90.0 5.0 -R1N C1 RH C16 154.756 5.0 -R1N C1 RH C18 110.212 5.0 -R1N C12 RH C14 49.116 5.0 -R1N C12 RH CL1 171.521 5.0 -R1N C12 RH C10 49.119 5.0 -R1N C12 RH C16 84.521 5.0 -R1N C12 RH C18 84.523 5.0 -R1N C14 RH CL1 123.523 5.0 -R1N C14 RH C10 84.52 5.0 -R1N C14 RH C16 49.119 5.0 -R1N C14 RH C18 84.521 5.0 -R1N CL1 RH C10 138.591 5.0 -R1N CL1 RH C16 92.478 5.0 -R1N CL1 RH C18 99.522 5.0 -R1N C10 RH C16 84.52 5.0 -R1N C10 RH C18 49.119 5.0 -R1N C16 RH C18 49.116 5.0 +R1N RH C1 N1 126.0405 5.0 +R1N RH C1 N2 126.0405 5.0 +R1N N1 C1 N2 107.919 3.00 +R1N N1 C2 H1 109.437 1.50 +R1N N1 C2 H2 109.437 1.50 +R1N N1 C2 H3 109.437 1.50 +R1N H1 C2 H2 109.440 1.50 +R1N H1 C2 H3 109.440 1.50 +R1N H2 C2 H3 109.440 1.50 +R1N N2 C3 H4 109.437 1.50 +R1N N2 C3 H5 109.437 1.50 +R1N N2 C3 H6 109.437 1.50 +R1N H4 C3 H5 109.440 1.50 +R1N H4 C3 H6 109.440 1.50 +R1N H5 C3 H6 109.440 1.50 +R1N C5 C4 C9 121.734 1.50 +R1N C5 C4 N2 108.121 3.00 +R1N C9 C4 N2 130.144 3.00 +R1N C4 C5 C6 121.734 1.50 +R1N C4 C5 N1 108.121 3.00 +R1N C6 C5 N1 130.144 3.00 +R1N C5 C6 C7 116.544 1.50 +R1N C5 C6 H7 121.842 1.50 +R1N C7 C6 H7 121.614 1.50 +R1N C6 C7 C8 121.722 1.50 +R1N C6 C7 H8 118.985 1.50 +R1N C8 C7 H8 119.293 1.50 +R1N C7 C8 C9 121.722 1.50 +R1N C7 C8 H9 119.293 1.50 +R1N C9 C8 H9 118.985 1.50 +R1N C4 C9 C8 116.544 1.50 +R1N C4 C9 H10 121.842 1.50 +R1N C8 C9 H10 121.614 1.50 +R1N C11 C10 C12 126.000 3.00 +R1N C11 C10 C18 126.000 3.00 +R1N C12 C10 C18 108.000 1.50 +R1N C10 C11 H11 109.590 1.50 +R1N C10 C11 H12 109.590 1.50 +R1N C10 C11 H13 109.590 1.50 +R1N H11 C11 H12 109.322 1.87 +R1N H11 C11 H13 109.322 1.87 +R1N H12 C11 H13 109.322 1.87 +R1N C10 C12 C13 126.000 3.00 +R1N C10 C12 C14 108.000 1.50 +R1N C13 C12 C14 126.000 3.00 +R1N C12 C13 H14 109.590 1.50 +R1N C12 C13 H15 109.590 1.50 +R1N C12 C13 H16 109.590 1.50 +R1N H14 C13 H15 109.322 1.87 +R1N H14 C13 H16 109.322 1.87 +R1N H15 C13 H16 109.322 1.87 +R1N C12 C14 C15 126.000 3.00 +R1N C12 C14 C16 108.000 1.50 +R1N C15 C14 C16 126.000 3.00 +R1N C14 C15 H17 109.590 1.50 +R1N C14 C15 H18 109.590 1.50 +R1N C14 C15 H19 109.590 1.50 +R1N H17 C15 H18 109.322 1.87 +R1N H17 C15 H19 109.322 1.87 +R1N H18 C15 H19 109.322 1.87 +R1N C14 C16 C17 126.000 3.00 +R1N C14 C16 C18 108.000 1.50 +R1N C17 C16 C18 126.000 3.00 +R1N C16 C17 H20 109.590 1.50 +R1N C16 C17 H21 109.590 1.50 +R1N C16 C17 H22 109.590 1.50 +R1N H20 C17 H21 109.322 1.87 +R1N H20 C17 H22 109.322 1.87 +R1N H21 C17 H22 109.322 1.87 +R1N C10 C18 C16 108.000 1.50 +R1N C10 C18 C19 126.000 3.00 +R1N C16 C18 C19 126.000 3.00 +R1N C18 C19 H23 109.590 1.50 +R1N C18 C19 H24 109.590 1.50 +R1N C18 C19 H25 109.590 1.50 +R1N H23 C19 H24 109.322 1.87 +R1N H23 C19 H25 109.322 1.87 +R1N H24 C19 H25 109.322 1.87 +R1N C1 N1 C2 124.858 3.00 +R1N C1 N1 C5 107.919 3.00 +R1N C2 N1 C5 127.223 2.32 +R1N C1 N2 C3 124.858 3.00 +R1N C1 N2 C4 107.919 3.00 +R1N C3 N2 C4 127.223 2.32 +R1N C1 RH C12 110.21 5.0 +R1N C1 RH C14 154.76 5.0 +R1N C1 RH CL1 75.52 5.0 +R1N C1 RH C10 90.0 5.0 +R1N C1 RH C16 154.76 5.0 +R1N C1 RH C18 110.21 5.0 +R1N C12 RH C14 49.12 5.0 +R1N C12 RH CL1 171.52 5.0 +R1N C12 RH C10 49.12 5.0 +R1N C12 RH C16 84.52 5.0 +R1N C12 RH C18 84.52 5.0 +R1N C14 RH CL1 123.52 5.0 +R1N C14 RH C10 84.52 5.0 +R1N C14 RH C16 49.12 5.0 +R1N C14 RH C18 84.52 5.0 +R1N CL1 RH C10 138.59 5.0 +R1N CL1 RH C16 92.48 5.0 +R1N CL1 RH C18 99.52 5.0 +R1N C10 RH C16 84.52 5.0 +R1N C10 RH C18 49.12 5.0 +R1N C16 RH C18 49.12 5.0 loop_ _chem_comp_tor.comp_id @@ -308,47 +309,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R1N const_17 N2 C1 N1 C5 0.000 0.0 1 -R1N const_47 N1 C1 N2 C4 0.000 0.0 1 -R1N sp2_sp3_19 C10 C12 C13 H14 150.000 20.0 6 -R1N const_sp2_sp2_5 C10 C12 C14 C16 0.000 0.0 1 -R1N const_sp2_sp2_8 C13 C12 C14 C15 0.000 0.0 1 -R1N sp2_sp3_25 C12 C14 C15 H17 150.000 20.0 6 -R1N const_sp2_sp2_9 C12 C14 C16 C18 0.000 0.0 1 -R1N const_12 C15 C14 C16 C17 0.000 0.0 1 -R1N sp2_sp3_31 C14 C16 C17 H20 150.000 20.0 6 -R1N const_13 C14 C16 C18 C10 0.000 0.0 1 -R1N const_16 C17 C16 C18 C19 0.000 0.0 1 -R1N sp2_sp3_37 C10 C18 C19 H23 150.000 20.0 6 -R1N sp2_sp3_1 C1 N1 C2 H1 150.000 20.0 6 -R1N sp2_sp3_7 C1 N2 C3 H4 150.000 20.0 6 -R1N const_27 C5 C4 N2 C1 0.000 0.0 1 -R1N const_30 C9 C4 N2 C3 0.000 0.0 1 -R1N const_23 C9 C4 C5 C6 0.000 0.0 1 -R1N const_26 N2 C4 C5 N1 0.000 0.0 1 -R1N const_49 C5 C4 C9 C8 0.000 0.0 1 -R1N const_52 N2 C4 C9 H10 0.000 0.0 1 -R1N const_19 C4 C5 N1 C1 0.000 0.0 1 -R1N const_22 C6 C5 N1 C2 0.000 0.0 1 -R1N const_31 C4 C5 C6 C7 0.000 0.0 1 -R1N const_34 N1 C5 C6 H7 0.000 0.0 1 -R1N const_35 C5 C6 C7 C8 0.000 0.0 1 -R1N const_38 H7 C6 C7 H8 0.000 0.0 1 -R1N const_39 C6 C7 C8 C9 0.000 0.0 1 -R1N const_42 H8 C7 C8 H9 0.000 0.0 1 -R1N const_43 C7 C8 C9 C4 0.000 0.0 1 -R1N const_46 H9 C8 C9 H10 0.000 0.0 1 -R1N sp2_sp3_13 C12 C10 C11 H11 150.000 20.0 6 -R1N const_sp2_sp2_1 C18 C10 C12 C14 0.000 0.0 1 -R1N const_sp2_sp2_4 C11 C10 C12 C13 0.000 0.0 1 -R1N const_53 C12 C10 C18 C16 0.000 0.0 1 -R1N const_56 C11 C10 C18 C19 0.000 0.0 1 +R1N const_0 N2 C1 N1 C2 180.000 0.0 1 +R1N const_1 N1 C1 N2 C3 180.000 0.0 1 +R1N sp2_sp3_1 C10 C12 C13 H14 150.000 20.0 6 +R1N const_2 C13 C12 C14 C15 0.000 0.0 1 +R1N sp2_sp3_2 C12 C14 C15 H17 150.000 20.0 6 +R1N const_3 C15 C14 C16 C17 0.000 0.0 1 +R1N sp2_sp3_3 C14 C16 C17 H20 150.000 20.0 6 +R1N const_4 C17 C16 C18 C19 0.000 0.0 1 +R1N sp2_sp3_4 C10 C18 C19 H23 150.000 20.0 6 +R1N sp2_sp3_5 C1 N1 C2 H1 150.000 20.0 6 +R1N sp2_sp3_6 C1 N2 C3 H4 150.000 20.0 6 +R1N const_5 C5 C4 N2 C3 180.000 0.0 1 +R1N const_6 C9 C4 C5 C6 0.000 0.0 1 +R1N const_7 C5 C4 C9 C8 0.000 0.0 1 +R1N const_8 C4 C5 N1 C2 180.000 0.0 1 +R1N const_9 C4 C5 C6 C7 0.000 0.0 1 +R1N const_10 C5 C6 C7 C8 0.000 0.0 1 +R1N const_11 C6 C7 C8 C9 0.000 0.0 1 +R1N const_12 C7 C8 C9 C4 0.000 0.0 1 +R1N sp2_sp3_7 C12 C10 C11 H11 150.000 20.0 6 +R1N const_13 C11 C10 C12 C13 0.000 0.0 1 +R1N const_14 C11 C10 C18 C19 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +R1N plan-4 RH 0.060 +R1N plan-4 C1 0.060 +R1N plan-4 N1 0.060 +R1N plan-4 N2 0.060 R1N plan-1 C1 0.020 R1N plan-1 C2 0.020 R1N plan-1 C3 0.020 @@ -386,11 +378,11 @@ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -R1N ring-1 C1 YES -R1N ring-1 C4 YES -R1N ring-1 C5 YES -R1N ring-1 N1 YES -R1N ring-1 N2 YES +R1N ring-1 C1 NO +R1N ring-1 C4 NO +R1N ring-1 C5 NO +R1N ring-1 N1 NO +R1N ring-1 N2 NO R1N ring-2 C10 YES R1N ring-2 C12 YES R1N ring-2 C14 YES @@ -408,14 +400,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R1N acedrg 290 "dictionary generator" -R1N acedrg_database 12 "data source" -R1N rdkit 2019.09.1 "Chemoinformatics tool" -R1N servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R1N servalcat 0.4.62 'optimization tool' +R1N acedrg 311 'dictionary generator' +R1N 'acedrg_database' 12 'data source' +R1N rdkit 2019.09.1 'Chemoinformatics tool' +R1N servalcat 0.4.93 'optimization tool' +R1N metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R1Z.cif b/r/R1Z.cif index b6f76c26bd..629954c827 100644 --- a/r/R1Z.cif +++ b/r/R1Z.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R1Z R1Z Delta-[Ru(bpy)2dppz]2+ NON-POLYMER 72 46 . data_comp_R1Z - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R1Z RU1 RU1 RU RU 0.00 14.527 4.583 15.103 -R1Z N7 N7 N NRD6 0 12.695 3.367 16.387 -R1Z C29 C29 C CR16 0 11.394 3.720 16.393 -R1Z C30 C30 C CR16 0 10.631 3.845 17.533 -R1Z C31 C31 C CR16 0 11.211 3.566 18.743 -R1Z C32 C32 C CR16 0 12.531 3.180 18.776 -R1Z C33 C33 C CR6 0 13.232 3.075 17.583 -R1Z C34 C34 C CR6 0 14.646 2.664 17.532 -R1Z N8 N8 N NRD6 0 15.422 3.451 16.790 -R1Z C38 C38 C CR16 0 16.712 3.076 16.659 -R1Z C37 C37 C CR16 0 17.260 1.974 17.271 -R1Z C36 C36 C CR16 0 16.442 1.175 18.026 -R1Z C35 C35 C CR16 0 15.112 1.511 18.151 -R1Z N6 N6 N NRD6 0 13.791 2.805 13.771 -R1Z C28 C28 C CR16 0 12.937 1.772 13.893 -R1Z C27 C27 C CR16 0 12.006 1.430 12.938 -R1Z C26 C26 C CR16 0 11.966 2.156 11.776 -R1Z C25 C25 C CR16 0 12.846 3.202 11.610 -R1Z C24 C24 C CR6 0 13.751 3.486 12.619 -R1Z C23 C23 C CR6 0 14.714 4.595 12.493 -R1Z N5 N5 N NRD6 0 14.374 5.731 13.107 -R1Z C19 C19 C CR16 0 15.242 6.761 12.997 -R1Z C20 C20 C CR16 0 16.439 6.689 12.325 -R1Z C21 C21 C CR16 0 16.773 5.509 11.715 -R1Z C22 C22 C CR16 0 15.904 4.444 11.799 -R1Z C10 C10 C CR16 0 11.442 13.087 17.015 -R1Z C11 C11 C CR66 0 12.287 11.945 17.046 -R1Z N4 N4 N NRD6 0 11.947 10.840 16.345 -R1Z C12 C12 C CR66 0 12.777 9.804 16.412 -R1Z C1 C1 C CR66 0 12.447 8.592 15.666 -R1Z C13 C13 C CR16 0 11.285 8.501 14.891 -R1Z C14 C14 C CR16 0 11.029 7.342 14.213 -R1Z C15 C15 C CR16 0 11.943 6.286 14.319 -R1Z N1 N1 N NRD6 0 13.059 6.323 15.041 -R1Z C2 C2 C CR66 0 13.308 7.465 15.715 -R1Z C3 C3 C CR66 0 14.520 7.503 16.491 -R1Z C9 C9 C CR16 0 11.779 14.203 17.718 -R1Z C8 C8 C CR16 0 12.962 14.246 18.485 -R1Z C7 C7 C CR16 0 13.798 13.173 18.541 -R1Z C6 C6 C CR66 0 13.485 11.988 17.821 -R1Z N3 N3 N NRD6 0 14.319 10.925 17.881 -R1Z C5 C5 C CR66 0 13.974 9.845 17.186 -R1Z C4 C4 C CR66 0 14.852 8.677 17.222 -R1Z C18 C18 C CR16 0 16.037 8.673 17.964 -R1Z C17 C17 C CR16 0 16.820 7.554 17.955 -R1Z C16 C16 C CR16 0 16.408 6.447 17.202 -R1Z N2 N2 N NRD6 0 15.293 6.389 16.484 -R1Z H291 H291 H H 0 10.990 3.913 15.565 -R1Z H301 H301 H H 0 9.729 4.114 17.481 -R1Z H311 H311 H H 0 10.714 3.638 19.541 -R1Z H321 H321 H H 0 12.951 2.979 19.598 -R1Z H381 H381 H H 0 17.279 3.633 16.150 -R1Z H371 H371 H H 0 18.174 1.769 17.166 -R1Z H361 H361 H H 0 16.782 0.406 18.452 -R1Z H351 H351 H H 0 14.531 0.977 18.668 -R1Z H281 H281 H H 0 12.958 1.275 14.695 -R1Z H271 H271 H H 0 11.416 0.708 13.078 -R1Z H261 H261 H H 0 11.346 1.943 11.098 -R1Z H251 H251 H H 0 12.838 3.715 10.818 -R1Z H191 H191 H H 0 15.015 7.574 13.419 -R1Z H201 H201 H H 0 17.015 7.436 12.284 -R1Z H211 H211 H H 0 17.585 5.426 11.243 -R1Z H221 H221 H H 0 16.113 3.621 11.386 -R1Z H101 H101 H H 0 10.648 13.069 16.505 -R1Z H131 H131 H H 0 10.684 9.224 14.831 -R1Z H141 H141 H H 0 10.256 7.252 13.684 -R1Z H151 H151 H H 0 11.753 5.491 13.851 -R1Z H91 H91 H H 0 11.212 14.958 17.692 -R1Z H81 H81 H H 0 13.179 15.029 18.966 -R1Z H71 H71 H H 0 14.587 13.212 19.057 -R1Z H181 H181 H H 0 16.299 9.429 18.462 -R1Z H171 H171 H H 0 17.623 7.525 18.444 -R1Z H161 H161 H H 0 16.959 5.698 17.211 +R1Z RU1 RU1 RU RU 0.00 14.057 4.808 15.444 +R1Z N7 N7 N NRD6 1 12.903 4.161 16.978 +R1Z C29 C29 C CR16 0 11.701 4.614 17.374 +R1Z C30 C30 C CR16 0 10.955 4.027 18.365 +R1Z C31 C31 C CR16 0 11.461 2.918 18.991 +R1Z C32 C32 C CR16 0 12.693 2.427 18.613 +R1Z C33 C33 C CR6 0 13.409 3.071 17.596 +R1Z C34 C34 C CR6 0 14.756 2.616 17.108 +R1Z N8 N8 N NRD6 1 15.284 3.339 16.095 +R1Z C38 C38 C CR16 0 16.489 2.981 15.621 +R1Z C37 C37 C CR16 0 17.212 1.919 16.105 +R1Z C36 C36 C CR16 0 16.680 1.182 17.131 +R1Z C35 C35 C CR16 0 15.447 1.523 17.644 +R1Z N6 N6 N NRD6 1 13.267 3.519 14.102 +R1Z C28 C28 C CR16 0 12.259 2.647 14.269 +R1Z C27 C27 C CR16 0 11.849 1.764 13.301 +R1Z C26 C26 C CR16 0 12.498 1.771 12.095 +R1Z C25 C25 C CR16 0 13.535 2.655 11.887 +R1Z C24 C24 C CR6 0 13.909 3.532 12.912 +R1Z C23 C23 C CR6 0 15.024 4.532 12.787 +R1Z N5 N5 N NRD6 1 15.234 5.308 13.875 +R1Z C19 C19 C CR16 0 16.217 6.223 13.820 +R1Z C20 C20 C CR16 0 17.023 6.410 12.724 +R1Z C21 C21 C CR16 0 16.815 5.625 11.621 +R1Z C22 C22 C CR16 0 15.813 4.677 11.640 +R1Z C10 C10 C CR16 0 11.615 13.233 16.688 +R1Z C11 C11 C CR66 0 12.339 12.017 16.825 +R1Z N4 N4 N NRD6 0 11.985 10.937 16.092 +R1Z C12 C12 C CR66 0 12.699 9.827 16.262 +R1Z C1 C1 C CR66 0 12.342 8.641 15.484 +R1Z C13 C13 C CR16 0 11.278 8.644 14.574 +R1Z C14 C14 C CR16 0 10.991 7.502 13.874 +R1Z C15 C15 C CR16 0 11.776 6.362 14.092 +R1Z N1 N1 N NRD6 1 12.792 6.315 14.941 +R1Z C2 C2 C CR66 0 13.078 7.440 15.637 +R1Z C3 C3 C CR66 0 14.198 7.383 16.573 +R1Z C9 C9 C CR16 0 11.967 14.323 17.423 +R1Z C8 C8 C CR16 0 13.049 14.268 18.327 +R1Z C7 C7 C CR16 0 13.768 13.123 18.487 +R1Z C6 C6 C CR66 0 13.434 11.961 17.739 +R1Z N3 N3 N NRD6 0 14.152 10.827 17.903 +R1Z C5 C5 C CR66 0 13.793 9.772 17.176 +R1Z C4 C4 C CR66 0 14.549 8.529 17.329 +R1Z C18 C18 C CR16 0 15.630 8.423 18.213 +R1Z C17 C17 C CR16 0 16.300 7.233 18.313 +R1Z C16 C16 C CR16 0 15.879 6.153 17.524 +R1Z N2 N2 N NRD6 1 14.862 6.209 16.678 +R1Z H291 H291 H H 0 11.350 5.375 16.946 +R1Z H301 H301 H H 0 10.115 4.379 18.609 +R1Z H311 H311 H H 0 10.972 2.493 19.676 +R1Z H321 H321 H H 0 13.043 1.667 19.041 +R1Z H381 H381 H H 0 16.857 3.485 14.916 +R1Z H371 H371 H H 0 18.054 1.703 15.740 +R1Z H361 H361 H H 0 17.154 0.448 17.484 +R1Z H351 H351 H H 0 15.080 1.019 18.348 +R1Z H281 H281 H H 0 11.811 2.639 15.097 +R1Z H271 H271 H H 0 11.137 1.167 13.464 +R1Z H261 H261 H H 0 12.238 1.177 11.410 +R1Z H251 H251 H H 0 13.982 2.663 11.060 +R1Z H191 H191 H H 0 16.364 6.764 14.576 +R1Z H201 H201 H H 0 17.702 7.064 12.732 +R1Z H211 H211 H H 0 17.352 5.730 10.853 +R1Z H221 H221 H H 0 15.668 4.137 10.885 +R1Z H101 H101 H H 0 10.890 13.279 16.086 +R1Z H131 H131 H H 0 10.760 9.419 14.440 +R1Z H141 H141 H H 0 10.281 7.481 13.257 +R1Z H151 H151 H H 0 11.571 5.583 13.606 +R1Z H91 H91 H H 0 11.480 15.126 17.326 +R1Z H81 H81 H H 0 13.278 15.035 18.828 +R1Z H71 H71 H H 0 14.490 13.097 19.095 +R1Z H181 H181 H H 0 15.900 9.159 18.736 +R1Z H171 H171 H H 0 17.029 7.138 18.900 +R1Z H161 H161 H H 0 16.346 5.340 17.601 loop_ _chem_comp_acedrg.comp_id @@ -182,12 +181,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R1Z N5 RU1 SING n 2.07 0.06 2.07 0.06 -R1Z N6 RU1 SING n 2.07 0.06 2.07 0.06 -R1Z N1 RU1 SING n 2.07 0.06 2.07 0.06 -R1Z RU1 N8 SING n 2.07 0.06 2.07 0.06 -R1Z RU1 N2 SING n 2.07 0.06 2.07 0.06 -R1Z RU1 N7 SING n 2.07 0.06 2.07 0.06 +R1Z N5 RU1 SINGLE n 2.07 0.06 2.07 0.06 +R1Z N6 RU1 SINGLE n 2.07 0.06 2.07 0.06 +R1Z N1 RU1 SINGLE n 2.07 0.06 2.07 0.06 +R1Z RU1 N8 SINGLE n 2.07 0.06 2.07 0.06 +R1Z RU1 N2 SINGLE n 2.07 0.06 2.07 0.06 +R1Z RU1 N7 SINGLE n 2.07 0.06 2.07 0.06 R1Z C21 C22 DOUBLE y 1.379 0.0146 1.379 0.0146 R1Z C20 C21 SINGLE y 1.373 0.0140 1.373 0.0140 R1Z C23 C22 SINGLE y 1.384 0.0155 1.384 0.0155 @@ -274,143 +273,155 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R1Z C29 N7 C33 117.421 1.50 -R1Z N7 C29 C30 123.665 1.50 -R1Z N7 C29 H291 117.868 1.86 -R1Z C30 C29 H291 118.470 1.50 -R1Z C29 C30 C31 118.494 1.50 -R1Z C29 C30 H301 120.683 1.50 -R1Z C31 C30 H301 120.818 1.50 -R1Z C30 C31 C32 119.277 1.50 -R1Z C30 C31 H311 120.455 1.50 -R1Z C32 C31 H311 120.268 1.50 -R1Z C33 C32 C31 119.060 1.50 -R1Z C33 C32 H321 120.367 1.50 -R1Z C31 C32 H321 120.573 1.50 -R1Z N7 C33 C34 116.581 1.50 -R1Z N7 C33 C32 122.085 1.50 -R1Z C34 C33 C32 121.334 1.50 -R1Z N8 C34 C33 116.581 1.50 -R1Z N8 C34 C35 122.085 1.50 -R1Z C33 C34 C35 121.334 1.50 -R1Z C38 N8 C34 117.421 1.50 -R1Z N8 C38 C37 123.665 1.50 -R1Z N8 C38 H381 117.868 1.86 -R1Z C37 C38 H381 118.470 1.50 -R1Z C38 C37 C36 118.494 1.50 -R1Z C38 C37 H371 120.683 1.50 -R1Z C36 C37 H371 120.818 1.50 -R1Z C37 C36 C35 119.277 1.50 -R1Z C37 C36 H361 120.455 1.50 -R1Z C35 C36 H361 120.268 1.50 -R1Z C34 C35 C36 119.060 1.50 -R1Z C34 C35 H351 120.367 1.50 -R1Z C36 C35 H351 120.573 1.50 -R1Z C24 N6 C28 117.421 1.50 -R1Z C27 C28 N6 123.665 1.50 -R1Z C27 C28 H281 118.470 1.50 -R1Z N6 C28 H281 117.868 1.86 -R1Z C26 C27 C28 118.494 1.50 -R1Z C26 C27 H271 120.818 1.50 -R1Z C28 C27 H271 120.683 1.50 -R1Z C25 C26 C27 119.277 1.50 -R1Z C25 C26 H261 120.268 1.50 -R1Z C27 C26 H261 120.455 1.50 -R1Z C26 C25 C24 119.060 1.50 -R1Z C26 C25 H251 120.573 1.50 -R1Z C24 C25 H251 120.367 1.50 -R1Z C25 C24 C23 121.334 1.50 -R1Z C25 C24 N6 122.085 1.50 -R1Z C23 C24 N6 116.581 1.50 -R1Z C22 C23 C24 121.334 1.50 -R1Z C22 C23 N5 122.085 1.50 -R1Z C24 C23 N5 116.581 1.50 -R1Z C23 N5 C19 117.421 1.50 -R1Z C20 C19 N5 123.665 1.50 -R1Z C20 C19 H191 118.470 1.50 -R1Z N5 C19 H191 117.868 1.86 -R1Z C21 C20 C19 118.494 1.50 -R1Z C21 C20 H201 120.818 1.50 -R1Z C19 C20 H201 120.683 1.50 -R1Z C22 C21 C20 119.277 1.50 -R1Z C22 C21 H211 120.268 1.50 -R1Z C20 C21 H211 120.455 1.50 -R1Z C21 C22 C23 119.060 1.50 -R1Z C21 C22 H221 120.573 1.50 -R1Z C23 C22 H221 120.367 1.50 -R1Z C11 C10 C9 120.142 1.50 -R1Z C11 C10 H101 119.652 1.53 -R1Z C9 C10 H101 120.207 1.50 -R1Z N4 C11 C10 119.544 1.50 -R1Z N4 C11 C6 121.394 1.50 -R1Z C10 C11 C6 119.062 1.50 -R1Z C12 N4 C11 116.796 1.50 -R1Z C1 C12 N4 118.567 1.50 -R1Z C1 C12 C5 119.623 1.50 -R1Z N4 C12 C5 121.811 1.50 -R1Z C13 C1 C2 118.239 1.50 -R1Z C13 C1 C12 121.337 1.50 -R1Z C2 C1 C12 120.424 1.50 -R1Z C14 C13 C1 119.240 1.50 -R1Z C14 C13 H131 120.391 1.50 -R1Z C1 C13 H131 120.369 1.50 -R1Z C15 C14 C13 118.678 1.50 -R1Z C15 C14 H141 120.472 1.50 -R1Z C13 C14 H141 120.851 1.50 -R1Z C14 C15 N1 124.071 1.50 -R1Z C14 C15 H151 118.169 1.50 -R1Z N1 C15 H151 117.760 1.50 -R1Z C15 N1 C2 117.185 1.50 -R1Z N1 C2 C1 122.586 1.50 -R1Z N1 C2 C3 117.460 1.50 -R1Z C1 C2 C3 119.954 1.50 -R1Z C2 C3 N2 117.460 1.50 -R1Z C2 C3 C4 119.954 1.50 -R1Z N2 C3 C4 122.586 1.50 -R1Z C10 C9 C8 120.796 1.50 -R1Z C10 C9 H91 119.521 1.50 -R1Z C8 C9 H91 119.683 1.50 -R1Z C9 C8 C7 120.796 1.50 -R1Z C9 C8 H81 119.683 1.50 -R1Z C7 C8 H81 119.521 1.50 -R1Z C6 C7 C8 120.142 1.50 -R1Z C6 C7 H71 119.652 1.53 -R1Z C8 C7 H71 120.207 1.50 -R1Z C11 C6 N3 121.394 1.50 -R1Z C11 C6 C7 119.062 1.50 -R1Z N3 C6 C7 119.544 1.50 -R1Z C5 N3 C6 116.796 1.50 -R1Z C12 C5 C4 119.623 1.50 -R1Z C12 C5 N3 121.811 1.50 -R1Z C4 C5 N3 118.567 1.50 -R1Z C3 C4 C5 120.424 1.50 -R1Z C3 C4 C18 118.239 1.50 -R1Z C5 C4 C18 121.337 1.50 -R1Z C4 C18 C17 119.240 1.50 -R1Z C4 C18 H181 120.369 1.50 -R1Z C17 C18 H181 120.391 1.50 -R1Z C16 C17 C18 118.678 1.50 -R1Z C16 C17 H171 120.472 1.50 -R1Z C18 C17 H171 120.850 1.50 -R1Z N2 C16 C17 124.071 1.50 -R1Z N2 C16 H161 117.760 1.50 -R1Z C17 C16 H161 118.169 1.50 -R1Z C3 N2 C16 117.185 1.50 -R1Z N5 RU1 N7 90.003 2.689 -R1Z N5 RU1 N8 180.0 3.121 -R1Z N5 RU1 N6 90.003 2.689 -R1Z N5 RU1 N1 90.003 2.689 -R1Z N5 RU1 N2 90.003 2.689 -R1Z N7 RU1 N8 90.003 2.689 -R1Z N7 RU1 N6 90.003 2.689 -R1Z N7 RU1 N1 180.0 3.121 -R1Z N7 RU1 N2 90.003 2.689 -R1Z N8 RU1 N6 90.003 2.689 -R1Z N8 RU1 N1 90.003 2.689 -R1Z N8 RU1 N2 90.003 2.689 -R1Z N6 RU1 N1 90.003 2.689 -R1Z N6 RU1 N2 180.0 3.121 -R1Z N1 RU1 N2 90.003 2.689 +R1Z RU1 N5 C23 121.2895 5.0 +R1Z RU1 N5 C19 121.2895 5.0 +R1Z RU1 N6 C24 121.2895 5.0 +R1Z RU1 N6 C28 121.2895 5.0 +R1Z RU1 N1 C15 121.4075 5.0 +R1Z RU1 N1 C2 121.4075 5.0 +R1Z RU1 N8 C38 121.2895 5.0 +R1Z RU1 N8 C34 121.2895 5.0 +R1Z RU1 N2 C3 121.4075 5.0 +R1Z RU1 N2 C16 121.4075 5.0 +R1Z RU1 N7 C29 121.2895 5.0 +R1Z RU1 N7 C33 121.2895 5.0 +R1Z C29 N7 C33 117.421 1.50 +R1Z N7 C29 C30 123.665 1.50 +R1Z N7 C29 H291 117.868 1.86 +R1Z C30 C29 H291 118.470 1.50 +R1Z C29 C30 C31 118.494 1.50 +R1Z C29 C30 H301 120.683 1.50 +R1Z C31 C30 H301 120.818 1.50 +R1Z C30 C31 C32 119.277 1.50 +R1Z C30 C31 H311 120.455 1.50 +R1Z C32 C31 H311 120.268 1.50 +R1Z C33 C32 C31 119.060 1.50 +R1Z C33 C32 H321 120.367 1.50 +R1Z C31 C32 H321 120.573 1.50 +R1Z N7 C33 C34 116.581 1.50 +R1Z N7 C33 C32 122.085 1.50 +R1Z C34 C33 C32 121.334 1.50 +R1Z N8 C34 C33 116.581 1.50 +R1Z N8 C34 C35 122.085 1.50 +R1Z C33 C34 C35 121.334 1.50 +R1Z C38 N8 C34 117.421 1.50 +R1Z N8 C38 C37 123.665 1.50 +R1Z N8 C38 H381 117.868 1.86 +R1Z C37 C38 H381 118.470 1.50 +R1Z C38 C37 C36 118.494 1.50 +R1Z C38 C37 H371 120.683 1.50 +R1Z C36 C37 H371 120.818 1.50 +R1Z C37 C36 C35 119.277 1.50 +R1Z C37 C36 H361 120.455 1.50 +R1Z C35 C36 H361 120.268 1.50 +R1Z C34 C35 C36 119.060 1.50 +R1Z C34 C35 H351 120.367 1.50 +R1Z C36 C35 H351 120.573 1.50 +R1Z C24 N6 C28 117.421 1.50 +R1Z C27 C28 N6 123.665 1.50 +R1Z C27 C28 H281 118.470 1.50 +R1Z N6 C28 H281 117.868 1.86 +R1Z C26 C27 C28 118.494 1.50 +R1Z C26 C27 H271 120.818 1.50 +R1Z C28 C27 H271 120.683 1.50 +R1Z C25 C26 C27 119.277 1.50 +R1Z C25 C26 H261 120.268 1.50 +R1Z C27 C26 H261 120.455 1.50 +R1Z C26 C25 C24 119.060 1.50 +R1Z C26 C25 H251 120.573 1.50 +R1Z C24 C25 H251 120.367 1.50 +R1Z C25 C24 C23 121.334 1.50 +R1Z C25 C24 N6 122.085 1.50 +R1Z C23 C24 N6 116.581 1.50 +R1Z C22 C23 C24 121.334 1.50 +R1Z C22 C23 N5 122.085 1.50 +R1Z C24 C23 N5 116.581 1.50 +R1Z C23 N5 C19 117.421 1.50 +R1Z C20 C19 N5 123.665 1.50 +R1Z C20 C19 H191 118.470 1.50 +R1Z N5 C19 H191 117.868 1.86 +R1Z C21 C20 C19 118.494 1.50 +R1Z C21 C20 H201 120.818 1.50 +R1Z C19 C20 H201 120.683 1.50 +R1Z C22 C21 C20 119.277 1.50 +R1Z C22 C21 H211 120.268 1.50 +R1Z C20 C21 H211 120.455 1.50 +R1Z C21 C22 C23 119.060 1.50 +R1Z C21 C22 H221 120.573 1.50 +R1Z C23 C22 H221 120.367 1.50 +R1Z C11 C10 C9 120.142 1.50 +R1Z C11 C10 H101 119.652 1.53 +R1Z C9 C10 H101 120.207 1.50 +R1Z N4 C11 C10 119.544 1.50 +R1Z N4 C11 C6 121.394 1.50 +R1Z C10 C11 C6 119.062 1.50 +R1Z C12 N4 C11 116.796 1.50 +R1Z C1 C12 N4 118.567 1.50 +R1Z C1 C12 C5 119.623 1.50 +R1Z N4 C12 C5 121.811 1.50 +R1Z C13 C1 C2 118.239 1.50 +R1Z C13 C1 C12 121.337 1.50 +R1Z C2 C1 C12 120.424 1.50 +R1Z C14 C13 C1 119.240 1.50 +R1Z C14 C13 H131 120.391 1.50 +R1Z C1 C13 H131 120.369 1.50 +R1Z C15 C14 C13 118.678 1.50 +R1Z C15 C14 H141 120.472 1.50 +R1Z C13 C14 H141 120.851 1.50 +R1Z C14 C15 N1 124.071 1.50 +R1Z C14 C15 H151 118.169 1.50 +R1Z N1 C15 H151 117.760 1.50 +R1Z C15 N1 C2 117.185 1.50 +R1Z N1 C2 C1 122.586 1.50 +R1Z N1 C2 C3 117.460 1.50 +R1Z C1 C2 C3 119.954 1.50 +R1Z C2 C3 N2 117.460 1.50 +R1Z C2 C3 C4 119.954 1.50 +R1Z N2 C3 C4 122.586 1.50 +R1Z C10 C9 C8 120.796 1.50 +R1Z C10 C9 H91 119.521 1.50 +R1Z C8 C9 H91 119.683 1.50 +R1Z C9 C8 C7 120.796 1.50 +R1Z C9 C8 H81 119.683 1.50 +R1Z C7 C8 H81 119.521 1.50 +R1Z C6 C7 C8 120.142 1.50 +R1Z C6 C7 H71 119.652 1.53 +R1Z C8 C7 H71 120.207 1.50 +R1Z C11 C6 N3 121.394 1.50 +R1Z C11 C6 C7 119.062 1.50 +R1Z N3 C6 C7 119.544 1.50 +R1Z C5 N3 C6 116.796 1.50 +R1Z C12 C5 C4 119.623 1.50 +R1Z C12 C5 N3 121.811 1.50 +R1Z C4 C5 N3 118.567 1.50 +R1Z C3 C4 C5 120.424 1.50 +R1Z C3 C4 C18 118.239 1.50 +R1Z C5 C4 C18 121.337 1.50 +R1Z C4 C18 C17 119.240 1.50 +R1Z C4 C18 H181 120.369 1.50 +R1Z C17 C18 H181 120.391 1.50 +R1Z C16 C17 C18 118.678 1.50 +R1Z C16 C17 H171 120.472 1.50 +R1Z C18 C17 H171 120.850 1.50 +R1Z N2 C16 C17 124.071 1.50 +R1Z N2 C16 H161 117.760 1.50 +R1Z C17 C16 H161 118.169 1.50 +R1Z C3 N2 C16 117.185 1.50 +R1Z N6 RU1 N8 90.0 2.69 +R1Z N6 RU1 N5 90.0 2.69 +R1Z N6 RU1 N7 90.0 2.69 +R1Z N6 RU1 N1 90.0 2.69 +R1Z N6 RU1 N2 180.0 3.12 +R1Z N8 RU1 N5 90.0 2.69 +R1Z N8 RU1 N7 90.0 2.69 +R1Z N8 RU1 N1 180.0 3.12 +R1Z N8 RU1 N2 90.0 2.69 +R1Z N5 RU1 N7 180.0 3.12 +R1Z N5 RU1 N1 90.0 2.69 +R1Z N5 RU1 N2 90.0 2.69 +R1Z N7 RU1 N1 90.0 2.69 +R1Z N7 RU1 N2 90.0 2.69 +R1Z N1 RU1 N2 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -422,200 +433,188 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R1Z const_121 C30 C29 N7 C33 0.000 0.0 1 -R1Z const_167 C32 C33 N7 C29 0.000 0.0 1 -R1Z const_151 C34 C35 C36 C37 0.000 0.0 1 -R1Z const_154 H351 C35 C36 H361 0.000 0.0 1 -R1Z const_161 C27 C28 N6 C24 0.000 0.0 1 -R1Z const_103 C25 C24 N6 C28 0.000 0.0 1 -R1Z const_117 C26 C27 C28 N6 0.000 0.0 1 -R1Z const_120 H271 C27 C28 H281 0.000 0.0 1 -R1Z const_113 C25 C26 C27 C28 0.000 0.0 1 -R1Z const_116 H261 C26 C27 H271 0.000 0.0 1 -R1Z const_109 C24 C25 C26 C27 0.000 0.0 1 -R1Z const_112 H251 C25 C26 H261 0.000 0.0 1 -R1Z const_105 N6 C24 C25 C26 0.000 0.0 1 -R1Z const_108 C23 C24 C25 H251 0.000 0.0 1 -R1Z sp2_sp2_155 C22 C23 C24 C25 180.000 5.0 2 -R1Z sp2_sp2_158 N5 C23 C24 N6 180.000 5.0 2 -R1Z const_159 C22 C23 N5 C19 0.000 0.0 1 -R1Z const_85 C21 C22 C23 N5 0.000 0.0 1 -R1Z const_88 H221 C22 C23 C24 0.000 0.0 1 -R1Z const_101 C20 C19 N5 C23 0.000 0.0 1 -R1Z const_123 N7 C29 C30 C31 0.000 0.0 1 -R1Z const_126 H291 C29 C30 H301 0.000 0.0 1 -R1Z const_97 N5 C19 C20 C21 0.000 0.0 1 -R1Z const_100 H191 C19 C20 H201 0.000 0.0 1 -R1Z const_93 C19 C20 C21 C22 0.000 0.0 1 -R1Z const_96 H201 C20 C21 H211 0.000 0.0 1 -R1Z const_89 C20 C21 C22 C23 0.000 0.0 1 -R1Z const_92 H211 C21 C22 H221 0.000 0.0 1 -R1Z const_sp2_sp2_1 C9 C10 C11 C6 0.000 0.0 1 -R1Z const_sp2_sp2_4 H101 C10 C11 N4 0.000 0.0 1 -R1Z const_163 C11 C10 C9 C8 0.000 0.0 1 -R1Z const_166 H101 C10 C9 H91 0.000 0.0 1 -R1Z const_21 C6 C11 N4 C12 0.000 0.0 1 -R1Z const_sp2_sp2_5 N4 C11 C6 N3 0.000 0.0 1 -R1Z const_sp2_sp2_8 C10 C11 C6 C7 0.000 0.0 1 -R1Z const_23 C5 C12 N4 C11 0.000 0.0 1 -R1Z const_33 C2 C1 C12 C5 0.000 0.0 1 -R1Z const_36 C13 C1 C12 N4 0.000 0.0 1 -R1Z const_25 C1 C12 C5 C4 0.000 0.0 1 -R1Z const_28 N4 C12 C5 N3 0.000 0.0 1 -R1Z const_53 C2 C1 C13 C14 0.000 0.0 1 -R1Z const_56 C12 C1 C13 H131 0.000 0.0 1 -R1Z const_37 C13 C1 C2 N1 0.000 0.0 1 -R1Z const_40 C12 C1 C2 C3 0.000 0.0 1 -R1Z const_57 C1 C13 C14 C15 0.000 0.0 1 -R1Z const_60 H131 C13 C14 H141 0.000 0.0 1 -R1Z const_127 C29 C30 C31 C32 0.000 0.0 1 -R1Z const_130 H301 C30 C31 H311 0.000 0.0 1 -R1Z const_61 C13 C14 C15 N1 0.000 0.0 1 -R1Z const_64 H141 C14 C15 H151 0.000 0.0 1 -R1Z const_65 C14 C15 N1 C2 0.000 0.0 1 -R1Z const_67 C1 C2 N1 C15 0.000 0.0 1 -R1Z const_41 C1 C2 C3 C4 0.000 0.0 1 -R1Z const_44 N1 C2 C3 N2 0.000 0.0 1 -R1Z const_45 C2 C3 C4 C5 0.000 0.0 1 -R1Z const_48 N2 C3 C4 C18 0.000 0.0 1 -R1Z const_69 C4 C3 N2 C16 0.000 0.0 1 -R1Z const_17 C7 C8 C9 C10 0.000 0.0 1 -R1Z const_20 H81 C8 C9 H91 0.000 0.0 1 -R1Z const_13 C6 C7 C8 C9 0.000 0.0 1 -R1Z const_16 H71 C7 C8 H81 0.000 0.0 1 -R1Z const_sp2_sp2_9 C11 C6 C7 C8 0.000 0.0 1 -R1Z const_12 N3 C6 C7 H71 0.000 0.0 1 -R1Z const_31 C11 C6 N3 C5 0.000 0.0 1 -R1Z const_29 C12 C5 N3 C6 0.000 0.0 1 -R1Z const_131 C30 C31 C32 C33 0.000 0.0 1 -R1Z const_134 H311 C31 C32 H321 0.000 0.0 1 -R1Z const_49 C3 C4 C5 C12 0.000 0.0 1 -R1Z const_52 C18 C4 C5 N3 0.000 0.0 1 -R1Z const_81 C17 C18 C4 C3 0.000 0.0 1 -R1Z const_84 H181 C18 C4 C5 0.000 0.0 1 -R1Z const_77 C16 C17 C18 C4 0.000 0.0 1 -R1Z const_80 H171 C17 C18 H181 0.000 0.0 1 -R1Z const_73 N2 C16 C17 C18 0.000 0.0 1 -R1Z const_76 H161 C16 C17 H171 0.000 0.0 1 -R1Z const_71 C17 C16 N2 C3 0.000 0.0 1 -R1Z const_135 C31 C32 C33 N7 0.000 0.0 1 -R1Z const_138 H321 C32 C33 C34 0.000 0.0 1 -R1Z sp2_sp2_169 C32 C33 C34 C35 180.000 5.0 2 -R1Z sp2_sp2_172 N7 C33 C34 N8 180.000 5.0 2 -R1Z const_173 N8 C34 C35 C36 0.000 0.0 1 -R1Z const_176 C33 C34 C35 H351 0.000 0.0 1 -R1Z const_139 C35 C34 N8 C38 0.000 0.0 1 -R1Z const_141 C37 C38 N8 C34 0.000 0.0 1 -R1Z const_143 C36 C37 C38 N8 0.000 0.0 1 -R1Z const_146 H371 C37 C38 H381 0.000 0.0 1 -R1Z const_147 C35 C36 C37 C38 0.000 0.0 1 -R1Z const_150 H361 C36 C37 H371 0.000 0.0 1 +R1Z const_0 C30 C29 N7 C33 0.000 0.0 1 +R1Z const_1 C34 C33 N7 C29 180.000 0.0 1 +R1Z const_2 C34 C35 C36 C37 0.000 0.0 1 +R1Z const_3 C27 C28 N6 C24 0.000 0.0 1 +R1Z const_4 C25 C24 N6 C28 0.000 0.0 1 +R1Z const_5 C26 C27 C28 N6 0.000 0.0 1 +R1Z const_6 C25 C26 C27 C28 0.000 0.0 1 +R1Z const_7 C24 C25 C26 C27 0.000 0.0 1 +R1Z const_8 C23 C24 C25 C26 180.000 0.0 1 +R1Z sp2_sp2_1 C22 C23 C24 C25 180.000 5.0 2 +R1Z const_9 C22 C23 N5 C19 0.000 0.0 1 +R1Z const_10 C21 C22 C23 C24 180.000 0.0 1 +R1Z const_11 C20 C19 N5 C23 0.000 0.0 1 +R1Z const_12 N7 C29 C30 C31 0.000 0.0 1 +R1Z const_13 N5 C19 C20 C21 0.000 0.0 1 +R1Z const_14 C19 C20 C21 C22 0.000 0.0 1 +R1Z const_15 C20 C21 C22 C23 0.000 0.0 1 +R1Z const_16 C9 C10 C11 N4 180.000 0.0 1 +R1Z const_17 C11 C10 C9 C8 0.000 0.0 1 +R1Z const_18 C10 C11 N4 C12 180.000 0.0 1 +R1Z const_19 N4 C11 C6 N3 0.000 0.0 1 +R1Z const_20 C1 C12 N4 C11 180.000 0.0 1 +R1Z const_21 C13 C1 C12 N4 0.000 0.0 1 +R1Z const_22 C1 C12 C5 C4 0.000 0.0 1 +R1Z const_23 C2 C1 C13 C14 0.000 0.0 1 +R1Z const_24 C13 C1 C2 N1 0.000 0.0 1 +R1Z const_25 C1 C13 C14 C15 0.000 0.0 1 +R1Z const_26 C29 C30 C31 C32 0.000 0.0 1 +R1Z const_27 C13 C14 C15 N1 0.000 0.0 1 +R1Z const_28 C14 C15 N1 C2 0.000 0.0 1 +R1Z const_29 C1 C2 N1 C15 0.000 0.0 1 +R1Z const_30 N1 C2 C3 N2 0.000 0.0 1 +R1Z const_31 C2 C3 C4 C5 0.000 0.0 1 +R1Z const_32 C2 C3 N2 C16 180.000 0.0 1 +R1Z const_33 C7 C8 C9 C10 0.000 0.0 1 +R1Z const_34 C6 C7 C8 C9 0.000 0.0 1 +R1Z const_35 C11 C6 C7 C8 0.000 0.0 1 +R1Z const_36 C11 C6 N3 C5 0.000 0.0 1 +R1Z const_37 C12 C5 N3 C6 0.000 0.0 1 +R1Z const_38 C30 C31 C32 C33 0.000 0.0 1 +R1Z const_39 C3 C4 C5 C12 0.000 0.0 1 +R1Z const_40 C17 C18 C4 C3 0.000 0.0 1 +R1Z const_41 C16 C17 C18 C4 0.000 0.0 1 +R1Z const_42 N2 C16 C17 C18 0.000 0.0 1 +R1Z const_43 C17 C16 N2 C3 0.000 0.0 1 +R1Z const_44 C31 C32 C33 N7 0.000 0.0 1 +R1Z sp2_sp2_2 N7 C33 C34 N8 180.000 5.0 2 +R1Z const_45 N8 C34 C35 C36 0.000 0.0 1 +R1Z const_46 C33 C34 N8 C38 180.000 0.0 1 +R1Z const_47 C37 C38 N8 C34 0.000 0.0 1 +R1Z const_48 C36 C37 C38 N8 0.000 0.0 1 +R1Z const_49 C35 C36 C37 C38 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R1Z plan-1 C29 0.020 -R1Z plan-1 C30 0.020 -R1Z plan-1 C31 0.020 -R1Z plan-1 C32 0.020 -R1Z plan-1 C33 0.020 -R1Z plan-1 C34 0.020 -R1Z plan-1 H291 0.020 -R1Z plan-1 H301 0.020 -R1Z plan-1 H311 0.020 -R1Z plan-1 H321 0.020 -R1Z plan-1 N7 0.020 -R1Z plan-2 C33 0.020 -R1Z plan-2 C34 0.020 -R1Z plan-2 C35 0.020 -R1Z plan-2 C36 0.020 -R1Z plan-2 C37 0.020 -R1Z plan-2 C38 0.020 -R1Z plan-2 H351 0.020 -R1Z plan-2 H361 0.020 -R1Z plan-2 H371 0.020 -R1Z plan-2 H381 0.020 -R1Z plan-2 N8 0.020 -R1Z plan-3 C23 0.020 -R1Z plan-3 C24 0.020 -R1Z plan-3 C25 0.020 -R1Z plan-3 C26 0.020 -R1Z plan-3 C27 0.020 -R1Z plan-3 C28 0.020 -R1Z plan-3 H251 0.020 -R1Z plan-3 H261 0.020 -R1Z plan-3 H271 0.020 -R1Z plan-3 H281 0.020 -R1Z plan-3 N6 0.020 -R1Z plan-4 C19 0.020 -R1Z plan-4 C20 0.020 -R1Z plan-4 C21 0.020 -R1Z plan-4 C22 0.020 -R1Z plan-4 C23 0.020 -R1Z plan-4 C24 0.020 -R1Z plan-4 H191 0.020 -R1Z plan-4 H201 0.020 -R1Z plan-4 H211 0.020 -R1Z plan-4 H221 0.020 -R1Z plan-4 N5 0.020 -R1Z plan-5 C10 0.020 -R1Z plan-5 C11 0.020 -R1Z plan-5 C6 0.020 -R1Z plan-5 C7 0.020 -R1Z plan-5 C8 0.020 -R1Z plan-5 C9 0.020 -R1Z plan-5 H101 0.020 -R1Z plan-5 H71 0.020 -R1Z plan-5 H81 0.020 -R1Z plan-5 H91 0.020 -R1Z plan-5 N3 0.020 -R1Z plan-5 N4 0.020 -R1Z plan-6 C1 0.020 -R1Z plan-6 C10 0.020 -R1Z plan-6 C11 0.020 -R1Z plan-6 C12 0.020 -R1Z plan-6 C4 0.020 -R1Z plan-6 C5 0.020 -R1Z plan-6 C6 0.020 -R1Z plan-6 C7 0.020 -R1Z plan-6 N3 0.020 -R1Z plan-6 N4 0.020 -R1Z plan-7 C1 0.020 -R1Z plan-7 C12 0.020 -R1Z plan-7 C13 0.020 -R1Z plan-7 C18 0.020 -R1Z plan-7 C2 0.020 -R1Z plan-7 C3 0.020 -R1Z plan-7 C4 0.020 -R1Z plan-7 C5 0.020 -R1Z plan-7 N1 0.020 -R1Z plan-7 N2 0.020 -R1Z plan-7 N3 0.020 -R1Z plan-7 N4 0.020 -R1Z plan-8 C1 0.020 -R1Z plan-8 C12 0.020 -R1Z plan-8 C13 0.020 -R1Z plan-8 C14 0.020 -R1Z plan-8 C15 0.020 -R1Z plan-8 C2 0.020 -R1Z plan-8 C3 0.020 -R1Z plan-8 H131 0.020 -R1Z plan-8 H141 0.020 -R1Z plan-8 H151 0.020 -R1Z plan-8 N1 0.020 -R1Z plan-9 C16 0.020 -R1Z plan-9 C17 0.020 -R1Z plan-9 C18 0.020 -R1Z plan-9 C2 0.020 -R1Z plan-9 C3 0.020 -R1Z plan-9 C4 0.020 -R1Z plan-9 C5 0.020 -R1Z plan-9 H161 0.020 -R1Z plan-9 H171 0.020 -R1Z plan-9 H181 0.020 -R1Z plan-9 N2 0.020 +R1Z plan-10 RU1 0.060 +R1Z plan-10 N5 0.060 +R1Z plan-10 C23 0.060 +R1Z plan-10 C19 0.060 +R1Z plan-11 RU1 0.060 +R1Z plan-11 N6 0.060 +R1Z plan-11 C24 0.060 +R1Z plan-11 C28 0.060 +R1Z plan-12 RU1 0.060 +R1Z plan-12 N1 0.060 +R1Z plan-12 C15 0.060 +R1Z plan-12 C2 0.060 +R1Z plan-13 RU1 0.060 +R1Z plan-13 N8 0.060 +R1Z plan-13 C38 0.060 +R1Z plan-13 C34 0.060 +R1Z plan-14 RU1 0.060 +R1Z plan-14 N2 0.060 +R1Z plan-14 C3 0.060 +R1Z plan-14 C16 0.060 +R1Z plan-15 RU1 0.060 +R1Z plan-15 N7 0.060 +R1Z plan-15 C29 0.060 +R1Z plan-15 C33 0.060 +R1Z plan-1 C29 0.020 +R1Z plan-1 C30 0.020 +R1Z plan-1 C31 0.020 +R1Z plan-1 C32 0.020 +R1Z plan-1 C33 0.020 +R1Z plan-1 C34 0.020 +R1Z plan-1 H291 0.020 +R1Z plan-1 H301 0.020 +R1Z plan-1 H311 0.020 +R1Z plan-1 H321 0.020 +R1Z plan-1 N7 0.020 +R1Z plan-2 C33 0.020 +R1Z plan-2 C34 0.020 +R1Z plan-2 C35 0.020 +R1Z plan-2 C36 0.020 +R1Z plan-2 C37 0.020 +R1Z plan-2 C38 0.020 +R1Z plan-2 H351 0.020 +R1Z plan-2 H361 0.020 +R1Z plan-2 H371 0.020 +R1Z plan-2 H381 0.020 +R1Z plan-2 N8 0.020 +R1Z plan-3 C23 0.020 +R1Z plan-3 C24 0.020 +R1Z plan-3 C25 0.020 +R1Z plan-3 C26 0.020 +R1Z plan-3 C27 0.020 +R1Z plan-3 C28 0.020 +R1Z plan-3 H251 0.020 +R1Z plan-3 H261 0.020 +R1Z plan-3 H271 0.020 +R1Z plan-3 H281 0.020 +R1Z plan-3 N6 0.020 +R1Z plan-4 C19 0.020 +R1Z plan-4 C20 0.020 +R1Z plan-4 C21 0.020 +R1Z plan-4 C22 0.020 +R1Z plan-4 C23 0.020 +R1Z plan-4 C24 0.020 +R1Z plan-4 H191 0.020 +R1Z plan-4 H201 0.020 +R1Z plan-4 H211 0.020 +R1Z plan-4 H221 0.020 +R1Z plan-4 N5 0.020 +R1Z plan-5 C10 0.020 +R1Z plan-5 C11 0.020 +R1Z plan-5 C6 0.020 +R1Z plan-5 C7 0.020 +R1Z plan-5 C8 0.020 +R1Z plan-5 C9 0.020 +R1Z plan-5 H101 0.020 +R1Z plan-5 H71 0.020 +R1Z plan-5 H81 0.020 +R1Z plan-5 H91 0.020 +R1Z plan-5 N3 0.020 +R1Z plan-5 N4 0.020 +R1Z plan-6 C1 0.020 +R1Z plan-6 C10 0.020 +R1Z plan-6 C11 0.020 +R1Z plan-6 C12 0.020 +R1Z plan-6 C4 0.020 +R1Z plan-6 C5 0.020 +R1Z plan-6 C6 0.020 +R1Z plan-6 C7 0.020 +R1Z plan-6 N3 0.020 +R1Z plan-6 N4 0.020 +R1Z plan-7 C1 0.020 +R1Z plan-7 C12 0.020 +R1Z plan-7 C13 0.020 +R1Z plan-7 C18 0.020 +R1Z plan-7 C2 0.020 +R1Z plan-7 C3 0.020 +R1Z plan-7 C4 0.020 +R1Z plan-7 C5 0.020 +R1Z plan-7 N1 0.020 +R1Z plan-7 N2 0.020 +R1Z plan-7 N3 0.020 +R1Z plan-7 N4 0.020 +R1Z plan-8 C1 0.020 +R1Z plan-8 C12 0.020 +R1Z plan-8 C13 0.020 +R1Z plan-8 C14 0.020 +R1Z plan-8 C15 0.020 +R1Z plan-8 C2 0.020 +R1Z plan-8 C3 0.020 +R1Z plan-8 H131 0.020 +R1Z plan-8 H141 0.020 +R1Z plan-8 H151 0.020 +R1Z plan-8 N1 0.020 +R1Z plan-9 C16 0.020 +R1Z plan-9 C17 0.020 +R1Z plan-9 C18 0.020 +R1Z plan-9 C2 0.020 +R1Z plan-9 C3 0.020 +R1Z plan-9 C4 0.020 +R1Z plan-9 C5 0.020 +R1Z plan-9 H161 0.020 +R1Z plan-9 H171 0.020 +R1Z plan-9 H181 0.020 +R1Z plan-9 N2 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -682,14 +681,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R1Z acedrg 289 "dictionary generator" -R1Z acedrg_database 12 "data source" -R1Z rdkit 2019.09.1 "Chemoinformatics tool" -R1Z servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R1Z servalcat 0.4.62 'optimization tool' +R1Z acedrg 311 'dictionary generator' +R1Z 'acedrg_database' 12 'data source' +R1Z rdkit 2019.09.1 'Chemoinformatics tool' +R1Z servalcat 0.4.93 'optimization tool' +R1Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R2I.cif b/r/R2I.cif index e9b9ddb534..d2312b547e 100644 --- a/r/R2I.cif +++ b/r/R2I.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R2I R2I . NON-POLYMER 37 23 . data_comp_R2I - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R2I RU1 RU1 RU RU 3.00 -25.327 1.132 5.653 -R2I RU2 RU2 RU RU 3.00 -24.305 -0.227 7.166 -R2I C11 C11 C CR6 0 -23.604 -1.137 12.044 -R2I C12 C12 C CR16 0 -24.779 -0.446 11.969 -R2I C13 C13 C CR16 0 -25.108 0.177 10.781 -R2I C14 C14 C CH2 0 -26.884 -1.106 6.468 -R2I F1 F1 F F 0 -28.682 6.512 5.206 -R2I F2 F2 F F 0 -23.285 -1.752 13.216 -R2I O3 O3 O OC -1 -23.434 1.994 5.225 -R2I O1 O1 O OC -1 -27.140 0.210 6.068 -R2I O2 O2 O OC -1 -26.041 -1.113 7.585 -R2I O4 O4 O OC -1 -22.510 0.586 6.762 -R2I N1 N1 N N -1 -25.640 2.266 6.940 -R2I N2 N2 N N -1 -24.531 0.715 8.454 -R2I C2 C2 C CR6 0 -26.421 3.349 6.530 -R2I C3 C3 C CR16 0 -26.147 3.956 5.299 -R2I C4 C4 C CR16 0 -26.909 5.020 4.860 -R2I C7 C7 C CR16 0 -27.492 3.831 7.296 -R2I C1 C1 C CH2 0 -24.860 2.137 8.193 -R2I C6 C6 C CR16 0 -28.246 4.898 6.848 -R2I C5 C5 C CR6 0 -27.935 5.462 5.644 -R2I C8 C8 C CR6 0 -24.240 0.111 9.680 -R2I C16 C16 C CH2 0 -22.442 1.036 5.441 -R2I C10 C10 C CR16 0 -22.734 -1.239 10.998 -R2I C9 C9 C CR16 0 -23.052 -0.617 9.806 -R2I H1 H1 H H 0 -25.355 -0.397 12.712 -R2I H2 H2 H H 0 -25.913 0.659 10.713 -R2I H3 H3 H H 0 -26.459 -1.598 5.730 -R2I H4 H4 H H 0 -27.730 -1.554 6.690 -R2I H5 H5 H H 0 -25.438 3.640 4.771 -R2I H6 H6 H H 0 -26.723 5.434 4.035 -R2I H7 H7 H H 0 -27.691 3.432 8.124 -R2I H8 H8 H H 0 -25.381 2.497 8.942 -R2I H9 H9 H H 0 -24.031 2.656 8.117 -R2I H10 H10 H H 0 -28.961 5.229 7.362 -R2I H11 H11 H H 0 -21.557 1.430 5.271 -R2I H12 H12 H H 0 -22.570 0.280 4.826 -R2I H13 H13 H H 0 -21.932 -1.723 11.086 -R2I H14 H14 H H 0 -22.463 -0.679 9.078 +R2I RU1 RU1 RU RU 3.00 -24.990 1.425 5.818 +R2I RU2 RU2 RU RU 3.00 -24.102 -0.026 7.181 +R2I C11 C11 C CR6 0 -23.250 -0.949 12.100 +R2I C12 C12 C CR16 0 -24.140 0.079 12.195 +R2I C13 C13 C CR16 0 -24.678 0.604 11.037 +R2I C14 C14 C CH2 0 -26.131 -1.112 5.610 +R2I F1 F1 F F 0 -28.765 6.503 5.048 +R2I F2 F2 F F 0 -22.725 -1.462 13.246 +R2I O3 O3 O OC -1 -23.450 2.672 6.072 +R2I O1 O1 O OC -1 -26.533 0.217 5.446 +R2I O2 O2 O OC -1 -25.624 -1.286 6.902 +R2I O4 O4 O OC -1 -22.494 1.137 7.444 +R2I N1 N1 N N -1 -25.864 2.194 6.944 +R2I N2 N2 N N -1 -24.802 0.554 8.530 +R2I C2 C2 C CR6 0 -26.637 3.300 6.522 +R2I C3 C3 C CR16 0 -26.398 3.794 5.231 +R2I C4 C4 C CR16 0 -27.111 4.872 4.745 +R2I C7 C7 C CR16 0 -27.640 3.928 7.299 +R2I C1 C1 C CH2 0 -25.872 1.562 8.290 +R2I C6 C6 C CR16 0 -28.346 5.002 6.796 +R2I C5 C5 C CR6 0 -28.064 5.444 5.537 +R2I C8 C8 C CR6 0 -24.315 0.082 9.773 +R2I C16 C16 C CH2 0 -22.302 1.912 6.299 +R2I C10 C10 C CR16 0 -22.862 -1.488 10.908 +R2I C9 C9 C CR16 0 -23.389 -0.973 9.739 +R2I H1 H1 H H 0 -24.385 0.425 13.035 +R2I H2 H2 H H 0 -25.291 1.313 11.095 +R2I H3 H3 H H 0 -25.438 -1.334 4.948 +R2I H4 H4 H H 0 -26.898 -1.711 5.470 +R2I H5 H5 H H 0 -25.737 3.397 4.694 +R2I H6 H6 H H 0 -26.945 5.205 3.881 +R2I H7 H7 H H 0 -27.828 3.619 8.165 +R2I H8 H8 H H 0 -26.744 1.133 8.430 +R2I H9 H9 H H 0 -25.796 2.270 8.964 +R2I H10 H10 H H 0 -29.010 5.422 7.314 +R2I H11 H11 H H 0 -21.528 2.504 6.422 +R2I H12 H12 H H 0 -22.131 1.328 5.527 +R2I H13 H13 H H 0 -22.245 -2.198 10.881 +R2I H14 H14 H H 0 -23.129 -1.339 8.914 loop_ _chem_comp_acedrg.comp_id @@ -113,12 +112,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R2I O3 RU1 SING n 2.1 0.1 2.1 0.1 -R2I RU1 O1 SING n 2.1 0.1 2.1 0.1 -R2I RU1 N1 SING n 1.74 0.04 1.74 0.04 -R2I O4 RU2 SING n 1.99 0.05 1.99 0.05 -R2I RU2 O2 SING n 1.99 0.05 1.99 0.05 -R2I RU2 N2 SING n 1.6 0.05 1.6 0.05 +R2I O3 RU1 SINGLE n 1.99 0.05 1.99 0.05 +R2I RU1 O1 SINGLE n 1.99 0.05 1.99 0.05 +R2I RU1 N1 SINGLE n 1.6 0.05 1.6 0.05 +R2I O4 RU2 SINGLE n 1.99 0.05 1.99 0.05 +R2I RU2 O2 SINGLE n 1.99 0.05 1.99 0.05 +R2I RU2 N2 SINGLE n 1.6 0.05 1.6 0.05 R2I O3 C16 SINGLE n 1.399 0.0200 1.399 0.0200 R2I O4 C16 SINGLE n 1.399 0.0200 1.399 0.0200 R2I F1 C5 SINGLE n 1.361 0.0124 1.361 0.0124 @@ -163,72 +162,76 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R2I RU1 O3 C16 109.47 5.0 -R2I RU1 O1 C14 109.47 5.0 -R2I RU2 O4 C16 109.47 5.0 -R2I RU2 O2 C14 109.47 5.0 -R2I C10 C11 C12 123.007 1.50 -R2I C10 C11 F2 118.496 1.50 -R2I C12 C11 F2 118.496 1.50 -R2I C13 C12 C11 118.715 1.50 -R2I C13 C12 H1 120.607 1.50 -R2I C11 C12 H1 120.679 1.50 -R2I C8 C13 C12 120.225 1.50 -R2I C8 C13 H2 119.814 1.50 -R2I C12 C13 H2 119.961 1.50 -R2I O1 C14 O2 109.961 3.00 -R2I O1 C14 H3 109.611 2.15 -R2I O1 C14 H4 109.611 2.15 -R2I O2 C14 H3 109.611 2.15 -R2I O2 C14 H4 109.611 2.15 -R2I H3 C14 H4 108.220 3.00 -R2I C2 N1 C1 121.881 3.00 -R2I C1 N2 C8 121.881 3.00 -R2I C3 C2 C7 119.113 1.62 -R2I C3 C2 N1 120.443 3.00 -R2I C7 C2 N1 120.443 3.00 -R2I C4 C3 C2 120.225 1.50 -R2I C4 C3 H5 119.961 1.50 -R2I C2 C3 H5 119.814 1.50 -R2I C5 C4 C3 118.715 1.50 -R2I C5 C4 H6 120.679 1.50 -R2I C3 C4 H6 120.607 1.50 -R2I C6 C7 C2 120.225 1.50 -R2I C6 C7 H7 119.961 1.50 -R2I C2 C7 H7 119.814 1.50 -R2I N1 C1 N2 111.808 3.00 -R2I N1 C1 H8 109.454 1.50 -R2I N1 C1 H9 109.454 1.50 -R2I N2 C1 H8 109.454 1.50 -R2I N2 C1 H9 109.454 1.50 -R2I H8 C1 H9 108.281 2.24 -R2I C5 C6 C7 118.715 1.50 -R2I C5 C6 H10 120.679 1.50 -R2I C7 C6 H10 120.607 1.50 -R2I F1 C5 C4 118.496 1.50 -R2I F1 C5 C6 118.496 1.50 -R2I C4 C5 C6 123.007 1.50 -R2I N2 C8 C9 120.443 3.00 -R2I N2 C8 C13 120.443 3.00 -R2I C9 C8 C13 119.113 1.62 -R2I O3 C16 O4 109.961 3.00 -R2I O3 C16 H11 109.611 2.15 -R2I O3 C16 H12 109.611 2.15 -R2I O4 C16 H11 109.611 2.15 -R2I O4 C16 H12 109.611 2.15 -R2I H11 C16 H12 108.220 3.00 -R2I C9 C10 C11 118.715 1.50 -R2I C9 C10 H13 120.607 1.50 -R2I C11 C10 H13 120.679 1.50 -R2I C8 C9 C10 120.225 1.50 -R2I C8 C9 H14 119.814 1.50 -R2I C10 C9 H14 119.961 1.50 -R2I O3 RU1 O1 180.0 5.0 -R2I O3 RU1 N1 90.0 5.0 -R2I O1 RU1 N1 90.0 5.0 -R2I O2 RU2 O4 180.0 5.0 -R2I O2 RU2 N2 90.0 5.0 -R2I O4 RU2 N2 90.0 5.0 +R2I RU1 O3 C16 109.47 5.0 +R2I RU1 O1 C14 109.47 5.0 +R2I RU1 N1 C2 119.0595 5.0 +R2I RU1 N1 C1 119.0595 5.0 +R2I RU2 O4 C16 109.47 5.0 +R2I RU2 O2 C14 109.47 5.0 +R2I RU2 N2 C1 119.0595 5.0 +R2I RU2 N2 C8 119.0595 5.0 +R2I C10 C11 C12 123.007 1.50 +R2I C10 C11 F2 118.496 1.50 +R2I C12 C11 F2 118.496 1.50 +R2I C13 C12 C11 118.715 1.50 +R2I C13 C12 H1 120.607 1.50 +R2I C11 C12 H1 120.679 1.50 +R2I C8 C13 C12 120.225 1.50 +R2I C8 C13 H2 119.814 1.50 +R2I C12 C13 H2 119.961 1.50 +R2I O1 C14 O2 109.961 3.00 +R2I O1 C14 H3 109.611 2.15 +R2I O1 C14 H4 109.611 2.15 +R2I O2 C14 H3 109.611 2.15 +R2I O2 C14 H4 109.611 2.15 +R2I H3 C14 H4 108.220 3.00 +R2I C2 N1 C1 121.881 3.00 +R2I C1 N2 C8 121.881 3.00 +R2I C3 C2 C7 119.113 1.62 +R2I C3 C2 N1 120.443 3.00 +R2I C7 C2 N1 120.443 3.00 +R2I C4 C3 C2 120.225 1.50 +R2I C4 C3 H5 119.961 1.50 +R2I C2 C3 H5 119.814 1.50 +R2I C5 C4 C3 118.715 1.50 +R2I C5 C4 H6 120.679 1.50 +R2I C3 C4 H6 120.607 1.50 +R2I C6 C7 C2 120.225 1.50 +R2I C6 C7 H7 119.961 1.50 +R2I C2 C7 H7 119.814 1.50 +R2I N1 C1 N2 111.808 3.00 +R2I N1 C1 H8 109.454 1.50 +R2I N1 C1 H9 109.454 1.50 +R2I N2 C1 H8 109.454 1.50 +R2I N2 C1 H9 109.454 1.50 +R2I H8 C1 H9 108.281 2.24 +R2I C5 C6 C7 118.715 1.50 +R2I C5 C6 H10 120.679 1.50 +R2I C7 C6 H10 120.607 1.50 +R2I F1 C5 C4 118.496 1.50 +R2I F1 C5 C6 118.496 1.50 +R2I C4 C5 C6 123.007 1.50 +R2I N2 C8 C9 120.443 3.00 +R2I N2 C8 C13 120.443 3.00 +R2I C9 C8 C13 119.113 1.62 +R2I O3 C16 O4 109.961 3.00 +R2I O3 C16 H11 109.611 2.15 +R2I O3 C16 H12 109.611 2.15 +R2I O4 C16 H11 109.611 2.15 +R2I O4 C16 H12 109.611 2.15 +R2I H11 C16 H12 108.220 3.00 +R2I C9 C10 C11 118.715 1.50 +R2I C9 C10 H13 120.607 1.50 +R2I C11 C10 H13 120.679 1.50 +R2I C8 C9 C10 120.225 1.50 +R2I C8 C9 H14 119.814 1.50 +R2I C10 C9 H14 119.961 1.50 +R2I O3 RU1 O1 180.0 5.0 +R2I O3 RU1 N1 90.0 5.0 +R2I O1 RU1 N1 90.0 5.0 +R2I O2 RU2 O4 180.0 5.0 +R2I O2 RU2 N2 90.0 5.0 +R2I O4 RU2 N2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -240,40 +243,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R2I const_49 C10 C11 C12 C13 0.000 0.0 1 -R2I const_52 F2 C11 C12 H1 0.000 0.0 1 -R2I const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -R2I const_sp2_sp2_4 H13 C10 C11 F2 0.000 0.0 1 -R2I sp2_sp2_45 C3 C2 N1 C1 180.000 5.0 2 -R2I sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 -R2I sp2_sp3_5 C8 N2 C1 N1 120.000 20.0 6 -R2I sp2_sp2_47 C9 C8 N2 C1 180.000 5.0 2 -R2I const_21 C7 C2 C3 C4 0.000 0.0 1 -R2I const_24 N1 C2 C3 H5 0.000 0.0 1 -R2I const_41 C3 C2 C7 C6 0.000 0.0 1 -R2I const_44 N1 C2 C7 H7 0.000 0.0 1 -R2I const_25 C2 C3 C4 C5 0.000 0.0 1 -R2I const_28 H5 C3 C4 H6 0.000 0.0 1 -R2I const_29 C3 C4 C5 C6 0.000 0.0 1 -R2I const_32 H6 C4 C5 F1 0.000 0.0 1 -R2I const_37 C5 C6 C7 C2 0.000 0.0 1 -R2I const_40 H10 C6 C7 H7 0.000 0.0 1 -R2I const_33 C4 C5 C6 C7 0.000 0.0 1 -R2I const_36 F1 C5 C6 H10 0.000 0.0 1 -R2I const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 -R2I const_12 N2 C8 C9 H14 0.000 0.0 1 -R2I const_17 C11 C12 C13 C8 0.000 0.0 1 -R2I const_20 H1 C12 C13 H2 0.000 0.0 1 -R2I const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -R2I const_sp2_sp2_8 H13 C10 C9 H14 0.000 0.0 1 -R2I const_13 C12 C13 C8 C9 0.000 0.0 1 -R2I const_16 H2 C13 C8 N2 0.000 0.0 1 +R2I const_0 F2 C11 C12 C13 180.000 0.0 1 +R2I const_1 C9 C10 C11 F2 180.000 0.0 1 +R2I sp2_sp2_1 C3 C2 N1 C1 180.000 5.0 2 +R2I sp2_sp3_1 C2 N1 C1 N2 120.000 20.0 6 +R2I sp2_sp3_2 C8 N2 C1 N1 120.000 20.0 6 +R2I sp2_sp2_2 C9 C8 N2 C1 180.000 5.0 2 +R2I const_2 N1 C2 C3 C4 180.000 0.0 1 +R2I const_3 N1 C2 C7 C6 180.000 0.0 1 +R2I const_4 C2 C3 C4 C5 0.000 0.0 1 +R2I const_5 C3 C4 C5 F1 180.000 0.0 1 +R2I const_6 C5 C6 C7 C2 0.000 0.0 1 +R2I const_7 F1 C5 C6 C7 180.000 0.0 1 +R2I const_8 N2 C8 C9 C10 180.000 0.0 1 +R2I const_9 C11 C12 C13 C8 0.000 0.0 1 +R2I const_10 C11 C10 C9 C8 0.000 0.0 1 +R2I const_11 C12 C13 C8 N2 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +R2I plan-3 RU1 0.060 +R2I plan-3 N1 0.060 +R2I plan-3 C2 0.060 +R2I plan-3 C1 0.060 +R2I plan-4 RU2 0.060 +R2I plan-4 N2 0.060 +R2I plan-4 C1 0.060 +R2I plan-4 C8 0.060 R2I plan-1 C10 0.020 R2I plan-1 C11 0.020 R2I plan-1 C12 0.020 @@ -322,14 +321,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R2I acedrg 290 "dictionary generator" -R2I acedrg_database 12 "data source" -R2I rdkit 2019.09.1 "Chemoinformatics tool" -R2I servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R2I servalcat 0.4.62 'optimization tool' +R2I acedrg 311 'dictionary generator' +R2I 'acedrg_database' 12 'data source' +R2I rdkit 2019.09.1 'Chemoinformatics tool' +R2I servalcat 0.4.93 'optimization tool' +R2I metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R2K.cif b/r/R2K.cif index 436b365a1c..3cf84c7176 100644 --- a/r/R2K.cif +++ b/r/R2K.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R2K R2K (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium NON-POLYMER 9 7 . data_comp_R2K - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,17 +20,17 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R2K NA1 NA1 NA NA 1.00 -28.904 -65.703 -27.176 -R2K NA2 NA2 NA NA 1.00 -28.623 -61.733 -33.840 -R2K C02 C02 C C 0 -30.210 -62.729 -31.523 -R2K C03 C03 C CH2 0 -30.144 -64.064 -30.802 -R2K C04 C04 C C 0 -30.100 -63.974 -29.288 -R2K O01 O01 O O 0 -31.308 -62.367 -31.998 -R2K O05 O05 O OC -1 -28.981 -63.982 -28.730 -R2K O07 O07 O O 0 -31.184 -63.898 -28.671 -R2K O08 O08 O OC -1 -29.161 -62.054 -31.606 -R2K H032 H032 H H 0 -29.348 -64.537 -31.105 -R2K H031 H031 H H 0 -30.926 -64.589 -31.056 +R2K NA2 NA2 NA NA 1.00 -29.467 -61.746 -34.159 +R2K NA1 NA1 NA NA 1.00 -27.605 -62.769 -28.719 +R2K C02 C02 C C 0 -30.369 -62.742 -31.499 +R2K C03 C03 C CH2 0 -30.260 -64.085 -30.799 +R2K C04 C04 C C 0 -30.351 -64.027 -29.284 +R2K O01 O01 O O 0 -31.507 -62.251 -31.654 +R2K O05 O05 O OC -1 -29.370 -64.422 -28.616 +R2K O07 O07 O O 0 -31.404 -63.586 -28.775 +R2K O08 O08 O OC -1 -29.315 -62.192 -31.887 +R2K H032 H032 H H 0 -29.407 -64.491 -31.042 +R2K H031 H031 H H 0 -30.976 -64.661 -31.127 loop_ _chem_comp_acedrg.comp_id @@ -57,8 +56,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R2K NA2 O08 SING n 2.32 0.2 2.32 0.2 -R2K O05 NA1 SING n 2.32 0.2 2.32 0.2 +R2K NA2 O08 SINGLE n 2.32 0.2 2.32 0.2 +R2K O05 NA1 SINGLE n 2.42 0.11 2.42 0.11 R2K C02 O08 SINGLE n 1.250 0.0156 1.250 0.0156 R2K C02 O01 DOUBLE n 1.250 0.0156 1.250 0.0156 R2K C02 C03 SINGLE n 1.518 0.0100 1.518 0.0100 @@ -100,8 +99,8 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R2K sp2_sp3_2 O08 C02 C03 C04 120.000 20.0 6 -R2K sp2_sp3_8 O07 C04 C03 C02 120.000 20.0 6 +R2K sp2_sp3_1 O08 C02 C03 C04 120.000 20.0 6 +R2K sp2_sp3_2 O07 C04 C03 C02 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id @@ -122,14 +121,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R2K acedrg 290 "dictionary generator" -R2K acedrg_database 12 "data source" -R2K rdkit 2019.09.1 "Chemoinformatics tool" -R2K servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R2K servalcat 0.4.62 'optimization tool' +R2K acedrg 311 'dictionary generator' +R2K 'acedrg_database' 12 'data source' +R2K rdkit 2019.09.1 'Chemoinformatics tool' +R2K servalcat 0.4.93 'optimization tool' +R2K metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R2R.cif b/r/R2R.cif index 2f0c026159..c5f820f332 100644 --- a/r/R2R.cif +++ b/r/R2R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R2R R2R "ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2)" NON-POLYMER 44 16 . data_comp_R2R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,53 +20,53 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R2R RU2 RU2 RU RU 8.00 143.196 162.884 166.201 -R2R RU3 RU3 RU RU 7.00 144.940 161.732 163.233 -R2R RU1 RU1 RU RU 7.00 141.241 162.877 169.423 -R2R N01 N01 N N -1 141.320 163.192 165.309 -R2R N03 N03 N N -1 145.092 162.574 167.048 -R2R N04 N04 N N -1 142.874 160.809 166.163 -R2R N05 N05 N N -1 143.500 164.960 166.281 -R2R O06 O06 O O -2 143.944 162.817 164.542 -R2R N08 N08 N N -1 143.866 162.722 161.737 -R2R N09 N09 N N -1 145.811 160.791 162.026 -R2R N10 N10 N N -1 146.380 163.248 163.199 -R2R N11 N11 N N -1 143.417 160.305 163.366 -R2R N12 N12 N N -1 145.936 160.822 164.830 -R2R O13 O13 O O -2 142.437 162.951 167.857 -R2R N15 N15 N N -1 142.022 160.982 169.830 -R2R N16 N16 N N -1 140.543 164.778 168.908 -R2R N17 N17 N N -1 140.155 162.782 170.805 -R2R N18 N18 N N -1 139.803 162.014 168.176 -R2R N19 N19 N N -1 142.768 163.747 170.556 -R2R H1 H1 H H 0 140.781 163.608 165.886 -R2R H2 H2 H H 0 141.415 163.711 164.590 -R2R H3 H3 H H 0 145.024 162.001 167.728 -R2R H4 H4 H H 0 145.637 162.221 166.437 -R2R H5 H5 H H 0 142.033 160.631 166.400 -R2R H6 H6 H H 0 143.421 160.412 166.746 -R2R H7 H7 H H 0 142.868 165.335 166.786 -R2R H8 H8 H H 0 144.294 165.130 166.651 -R2R H9 H9 H H 0 143.286 163.287 162.110 -R2R H10 H10 H H 0 144.425 163.190 161.224 -R2R H11 H11 H H 0 145.474 159.967 161.961 -R2R H12 H12 H H 0 146.676 160.724 162.229 -R2R H13 H13 H H 0 146.042 163.974 162.806 -R2R H14 H14 H H 0 147.101 162.991 162.742 -R2R H15 H15 H H 0 142.849 160.536 164.015 -R2R H16 H16 H H 0 143.762 159.507 163.565 -R2R H17 H17 H H 0 145.474 160.115 165.115 -R2R H18 H18 H H 0 146.748 160.548 164.585 -R2R H19 H19 H H 0 141.442 160.522 170.329 -R2R H20 H20 H H 0 142.782 161.066 170.289 -R2R H21 H21 H H 0 139.852 164.700 168.348 -R2R H22 H22 H H 0 141.190 165.232 168.494 -R2R H23 H23 H H 0 139.357 163.111 170.581 -R2R H24 H24 H H 0 140.474 163.261 171.486 -R2R H25 H25 H H 0 139.136 161.687 168.670 -R2R H26 H26 H H 0 140.169 161.342 167.719 -R2R H27 H27 H H 0 142.463 164.490 170.944 -R2R H28 H28 H H 0 143.446 163.967 170.021 +R2R RU3 RU3 RU RU 7.00 144.954 161.579 163.514 +R2R RU2 RU2 RU RU 8.00 142.989 163.009 166.113 +R2R RU1 RU1 RU RU 7.00 141.694 162.744 169.386 +R2R N01 N01 N N -1 140.960 162.804 165.613 +R2R N03 N03 N N -1 145.033 163.216 166.552 +R2R N04 N04 N N -1 143.044 161.002 166.727 +R2R N05 N05 N N -1 142.948 164.992 165.422 +R2R O06 O06 O O -2 143.371 162.476 164.360 +R2R N08 N08 N N -1 144.309 162.451 161.728 +R2R N09 N09 N N -1 146.294 160.795 162.684 +R2R N10 N10 N N -1 146.097 163.279 163.931 +R2R N11 N11 N N -1 143.704 159.945 163.146 +R2R N12 N12 N N -1 145.511 160.715 165.334 +R2R O13 O13 O O -2 142.552 163.645 167.818 +R2R N15 N15 N N -1 140.130 164.117 169.198 +R2R N16 N16 N N -1 143.325 161.437 169.481 +R2R N17 N17 N N -1 140.953 162.034 170.817 +R2R N18 N18 N N -1 140.667 161.441 168.114 +R2R N19 N19 N N -1 142.732 164.119 170.571 +R2R H1 H1 H H 0 140.582 162.198 166.145 +R2R H2 H2 H H 0 140.890 162.521 164.770 +R2R H3 H3 H H 0 145.127 163.578 167.362 +R2R H4 H4 H H 0 145.438 162.423 166.551 +R2R H5 H5 H H 0 142.946 160.465 166.022 +R2R H6 H6 H H 0 143.816 160.808 167.129 +R2R H7 H7 H H 0 142.218 165.118 164.925 +R2R H8 H8 H H 0 143.664 165.147 164.914 +R2R H9 H9 H H 0 143.571 162.928 161.880 +R2R H10 H10 H H 0 144.941 163.001 161.420 +R2R H11 H11 H H 0 146.017 160.491 161.892 +R2R H12 H12 H H 0 146.961 161.370 162.544 +R2R H13 H13 H H 0 145.614 163.851 164.416 +R2R H14 H14 H H 0 146.816 163.045 164.404 +R2R H15 H15 H H 0 143.088 160.170 162.541 +R2R H16 H16 H H 0 144.182 159.266 162.821 +R2R H17 H17 H H 0 145.162 159.896 165.381 +R2R H18 H18 H H 0 146.400 160.635 165.348 +R2R H19 H19 H H 0 139.454 163.873 169.725 +R2R H20 H20 H H 0 140.408 164.926 169.452 +R2R H21 H21 H H 0 143.042 160.597 169.389 +R2R H22 H22 H H 0 143.729 161.511 170.272 +R2R H23 H23 H H 0 140.175 161.650 170.608 +R2R H24 H24 H H 0 141.483 161.416 171.181 +R2R H25 H25 H H 0 139.790 161.490 168.272 +R2R H26 H26 H H 0 140.933 160.603 168.263 +R2R H27 H27 H H 0 142.152 164.591 171.057 +R2R H28 H28 H H 0 143.279 163.689 171.128 loop_ _chem_comp_acedrg.comp_id @@ -128,24 +127,24 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R2R N08 RU3 SING n 2.09 0.02 2.09 0.02 -R2R N11 RU3 SING n 2.09 0.02 2.09 0.02 -R2R N10 RU3 SING n 2.09 0.02 2.09 0.02 -R2R RU3 N09 SING n 1.76 0.01 1.76 0.01 -R2R RU3 N12 SING n 2.09 0.02 2.09 0.02 -R2R RU3 O06 SING n 1.97 0.04 1.97 0.04 -R2R O06 RU2 SING n 1.82 0.05 1.82 0.05 -R2R N01 RU2 SING n 2.1 0.01 2.1 0.01 -R2R N05 RU2 SING n 2.1 0.01 2.1 0.01 -R2R RU2 N04 SING n 2.1 0.01 2.1 0.01 -R2R RU2 N03 SING n 2.1 0.01 2.1 0.01 -R2R RU2 O13 SING n 1.82 0.05 1.82 0.05 -R2R O13 RU1 SING n 1.97 0.04 1.97 0.04 -R2R N18 RU1 SING n 2.09 0.02 2.09 0.02 -R2R N16 RU1 SING n 2.09 0.02 2.09 0.02 -R2R RU1 N17 SING n 1.76 0.01 1.76 0.01 -R2R RU1 N19 SING n 2.09 0.02 2.09 0.02 -R2R RU1 N15 SING n 2.09 0.02 2.09 0.02 +R2R N08 RU3 SINGLE n 2.09 0.02 2.09 0.02 +R2R N11 RU3 SINGLE n 2.09 0.02 2.09 0.02 +R2R N10 RU3 SINGLE n 2.09 0.02 2.09 0.02 +R2R RU3 N09 SINGLE n 1.76 0.01 1.76 0.01 +R2R RU3 N12 SINGLE n 2.09 0.02 2.09 0.02 +R2R RU3 O06 SINGLE n 1.97 0.04 1.97 0.04 +R2R O06 RU2 SINGLE n 1.82 0.05 1.82 0.05 +R2R N01 RU2 SINGLE n 2.1 0.01 2.1 0.01 +R2R N05 RU2 SINGLE n 2.1 0.01 2.1 0.01 +R2R RU2 N04 SINGLE n 2.1 0.01 2.1 0.01 +R2R RU2 N03 SINGLE n 2.1 0.01 2.1 0.01 +R2R RU2 O13 SINGLE n 1.82 0.05 1.82 0.05 +R2R O13 RU1 SINGLE n 1.97 0.04 1.97 0.04 +R2R N18 RU1 SINGLE n 2.09 0.02 2.09 0.02 +R2R N16 RU1 SINGLE n 2.09 0.02 2.09 0.02 +R2R RU1 N17 SINGLE n 1.76 0.01 1.76 0.01 +R2R RU1 N19 SINGLE n 2.09 0.02 2.09 0.02 +R2R RU1 N15 SINGLE n 2.09 0.02 2.09 0.02 R2R N01 H1 SINGLE n 1.013 0.0120 0.892 0.0200 R2R N01 H2 SINGLE n 1.013 0.0120 0.892 0.0200 R2R N03 H3 SINGLE n 1.013 0.0120 0.892 0.0200 @@ -192,6 +191,7 @@ R2R RU3 N09 H11 109.47 5.0 R2R RU3 N09 H12 109.47 5.0 R2R RU3 N12 H17 109.47 5.0 R2R RU3 N12 H18 109.47 5.0 +R2R RU3 O06 RU2 109.47 5.0 R2R RU2 N01 H1 109.47 5.0 R2R RU2 N01 H2 109.47 5.0 R2R RU2 N05 H7 109.47 5.0 @@ -200,6 +200,7 @@ R2R RU2 N04 H5 109.47 5.0 R2R RU2 N04 H6 109.47 5.0 R2R RU2 N03 H3 109.47 5.0 R2R RU2 N03 H4 109.47 5.0 +R2R RU2 O13 RU1 109.47 5.0 R2R RU1 N18 H25 109.47 5.0 R2R RU1 N18 H26 109.47 5.0 R2R RU1 N16 H21 109.47 5.0 @@ -224,65 +225,59 @@ R2R H21 N16 H22 108.363 3.00 R2R H23 N17 H24 108.363 3.00 R2R H25 N18 H26 108.363 3.00 R2R H27 N19 H28 108.363 3.00 -R2R N16 RU1 N18 89.913 2.39 -R2R N16 RU1 O13 88.191 2.816 -R2R N16 RU1 N17 91.81 2.804 -R2R N16 RU1 N15 175.989 2.654 -R2R N16 RU1 N19 89.913 2.39 -R2R N18 RU1 O13 88.191 2.816 -R2R N18 RU1 N17 91.81 2.804 -R2R N18 RU1 N15 89.913 2.39 -R2R N18 RU1 N19 175.989 2.654 -R2R O13 RU1 N17 176.544 1.863 -R2R O13 RU1 N15 88.191 2.816 -R2R O13 RU1 N19 88.191 2.816 -R2R N17 RU1 N15 91.81 2.804 -R2R N17 RU1 N19 91.81 2.804 -R2R N15 RU1 N19 89.913 2.39 -R2R N01 RU2 O06 90.0 2.856 -R2R N01 RU2 N03 177.614 1.225 -R2R N01 RU2 N05 89.983 1.188 -R2R N01 RU2 O13 90.0 2.856 -R2R N01 RU2 N04 89.983 1.188 -R2R O06 RU2 N03 90.0 2.856 -R2R O06 RU2 N05 90.0 2.856 -R2R O06 RU2 O13 174.974 5.133 -R2R O06 RU2 N04 90.0 2.856 -R2R N03 RU2 N05 89.983 1.188 -R2R N03 RU2 O13 90.0 2.856 -R2R N03 RU2 N04 89.983 1.188 -R2R N05 RU2 O13 90.0 2.856 -R2R N05 RU2 N04 177.614 1.225 -R2R O13 RU2 N04 90.0 2.856 -R2R O06 RU3 N10 88.191 2.816 -R2R O06 RU3 N08 88.191 2.816 -R2R O06 RU3 N09 176.544 1.863 -R2R O06 RU3 N12 88.191 2.816 -R2R O06 RU3 N11 88.191 2.816 -R2R N10 RU3 N08 89.913 2.39 -R2R N10 RU3 N09 91.81 2.804 -R2R N10 RU3 N12 89.913 2.39 -R2R N10 RU3 N11 175.989 2.654 -R2R N08 RU3 N09 91.81 2.804 -R2R N08 RU3 N12 175.989 2.654 -R2R N08 RU3 N11 89.913 2.39 -R2R N09 RU3 N12 91.81 2.804 -R2R N09 RU3 N11 91.81 2.804 -R2R N12 RU3 N11 89.913 2.39 +R2R N16 RU1 N18 89.91 2.39 +R2R N16 RU1 O13 88.19 2.82 +R2R N16 RU1 N17 91.81 2.8 +R2R N16 RU1 N15 175.99 2.65 +R2R N16 RU1 N19 89.91 2.39 +R2R N18 RU1 O13 88.19 2.82 +R2R N18 RU1 N17 91.81 2.8 +R2R N18 RU1 N15 89.91 2.39 +R2R N18 RU1 N19 175.99 2.65 +R2R O13 RU1 N17 176.54 1.86 +R2R O13 RU1 N15 88.19 2.82 +R2R O13 RU1 N19 88.19 2.82 +R2R N17 RU1 N15 91.81 2.8 +R2R N17 RU1 N19 91.81 2.8 +R2R N15 RU1 N19 89.91 2.39 +R2R N01 RU2 O06 90.0 2.86 +R2R N01 RU2 N03 177.61 1.23 +R2R N01 RU2 N05 89.98 1.19 +R2R N01 RU2 O13 90.0 2.86 +R2R N01 RU2 N04 89.98 1.19 +R2R O06 RU2 N03 90.0 2.86 +R2R O06 RU2 N05 90.0 2.86 +R2R O06 RU2 O13 174.97 5.13 +R2R O06 RU2 N04 90.0 2.86 +R2R N03 RU2 N05 89.98 1.19 +R2R N03 RU2 O13 90.0 2.86 +R2R N03 RU2 N04 89.98 1.19 +R2R N05 RU2 O13 90.0 2.86 +R2R N05 RU2 N04 177.61 1.23 +R2R O13 RU2 N04 90.0 2.86 +R2R O06 RU3 N10 88.19 2.82 +R2R O06 RU3 N08 88.19 2.82 +R2R O06 RU3 N09 176.54 1.86 +R2R O06 RU3 N12 88.19 2.82 +R2R O06 RU3 N11 88.19 2.82 +R2R N10 RU3 N08 89.91 2.39 +R2R N10 RU3 N09 91.81 2.8 +R2R N10 RU3 N12 89.91 2.39 +R2R N10 RU3 N11 175.99 2.65 +R2R N08 RU3 N09 91.81 2.8 +R2R N08 RU3 N12 175.99 2.65 +R2R N08 RU3 N11 89.91 2.39 +R2R N09 RU3 N12 91.81 2.8 +R2R N09 RU3 N11 91.81 2.8 +R2R N12 RU3 N11 89.91 2.39 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R2R acedrg 289 "dictionary generator" -R2R acedrg_database 12 "data source" -R2R rdkit 2019.09.1 "Chemoinformatics tool" -R2R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R2R servalcat 0.4.62 'optimization tool' +R2R acedrg 311 'dictionary generator' +R2R 'acedrg_database' 12 'data source' +R2R rdkit 2019.09.1 'Chemoinformatics tool' +R2R servalcat 0.4.93 'optimization tool' +R2R metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R2U.cif b/r/R2U.cif new file mode 100644 index 0000000000..c392e5c6aa --- /dev/null +++ b/r/R2U.cif @@ -0,0 +1,107 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R2U R2U "Ru2-(OH)6 cluster" NON-POLYMER 12 6 . + +data_comp_R2U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R2U RU1 RU1 RU RU 3.00 -40.012 -6.584 -20.230 +R2U RU2 RU2 RU RU 3.00 -39.426 -8.962 -18.545 +R2U O3 O3 O O -1 -39.823 -7.706 -21.984 +R2U O4 O4 O O -1 -39.873 -10.165 -20.195 +R2U O5 O5 O O -1 -42.071 -6.941 -20.223 +R2U O6 O6 O O -1 -41.397 -9.145 -17.876 +R2U O7 O7 O O -1 -40.201 -5.463 -18.477 +R2U O8 O8 O O -1 -38.978 -7.760 -16.895 +R2U H1 H1 H H 0 -40.610 -7.916 -22.278 +R2U H2 H2 H H 0 -40.732 -10.253 -20.263 +R2U H3 H3 H H 0 -42.492 -6.206 -20.402 +R2U H4 H4 H H 0 -41.938 -9.082 -18.550 +R2U H5 H5 H H 0 -41.039 -5.370 -18.282 +R2U H6 H6 H H 0 -39.713 -7.514 -16.509 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R2U O3 O(H) +R2U O4 O(H) +R2U O5 O(H) +R2U O6 O(H) +R2U O7 O(H) +R2U O8 O(H) +R2U H1 H(O) +R2U H2 H(O) +R2U H3 H(O) +R2U H4 H(O) +R2U H5 H(O) +R2U H6 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R2U O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +R2U O4 RU2 SINGLE n 2.09 0.1 2.09 0.1 +R2U RU1 O5 SINGLE n 2.09 0.1 2.09 0.1 +R2U RU1 O7 SINGLE n 2.09 0.1 2.09 0.1 +R2U RU2 O6 SINGLE n 2.09 0.1 2.09 0.1 +R2U RU2 O8 SINGLE n 2.09 0.1 2.09 0.1 +R2U O3 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O5 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O6 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O7 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +R2U O8 H6 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R2U RU1 O3 H1 109.47 5.0 +R2U RU1 O5 H3 109.47 5.0 +R2U RU1 O7 H5 109.47 5.0 +R2U RU2 O4 H2 109.47 5.0 +R2U RU2 O6 H4 109.47 5.0 +R2U RU2 O8 H6 109.47 5.0 +R2U O3 RU1 O5 90.0 5.0 +R2U O3 RU1 O7 180.0 5.0 +R2U O5 RU1 O7 90.0 5.0 +R2U O4 RU2 O6 90.0 5.0 +R2U O4 RU2 O8 180.0 5.0 +R2U O6 RU2 O8 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R2U acedrg 311 'dictionary generator' +R2U 'acedrg_database' 12 'data source' +R2U rdkit 2019.09.1 'Chemoinformatics tool' +R2U servalcat 0.4.93 'optimization tool' +R2U metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R3D.cif b/r/R3D.cif new file mode 100644 index 0000000000..01bea2f754 --- /dev/null +++ b/r/R3D.cif @@ -0,0 +1,127 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R3D R3D "Ru2-(OH)8 cluster" NON-POLYMER 16 8 . + +data_comp_R3D +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R3D RU2 RU2 RU RU 4.00 -25.162 3.018 10.403 +R3D RU1 RU1 RU RU 4.00 -23.730 2.734 13.137 +R3D O1 O1 O O -1 -22.011 2.109 12.126 +R3D O2 O2 O O -1 -23.292 2.952 9.472 +R3D O3 O3 O O -1 -23.094 4.720 12.991 +R3D O4 O4 O O -1 -24.978 5.088 10.625 +R3D O5 O5 O O -1 -25.449 3.360 14.148 +R3D O6 O6 O O -1 -27.032 3.085 11.333 +R3D O7 O7 O O -1 -24.366 0.749 13.283 +R3D O8 O8 O O -1 -25.346 0.948 10.181 +R3D H1 H1 H H 0 -22.226 1.519 11.529 +R3D H2 H2 H H 0 -23.389 2.711 8.646 +R3D H3 H3 H H 0 -23.777 5.248 13.061 +R3D H4 H4 H H 0 -25.751 5.428 10.816 +R3D H5 H5 H H 0 -26.123 2.877 13.898 +R3D H6 H6 H H 0 -27.618 2.689 10.833 +R3D H7 H7 H H 0 -25.226 0.713 13.185 +R3D H8 H8 H H 0 -26.151 0.706 10.387 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R3D O1 O(H) +R3D O2 O(H) +R3D O3 O(H) +R3D O4 O(H) +R3D O5 O(H) +R3D O6 O(H) +R3D O7 O(H) +R3D O8 O(H) +R3D H1 H(O) +R3D H2 H(O) +R3D H3 H(O) +R3D H4 H(O) +R3D H5 H(O) +R3D H6 H(O) +R3D H7 H(O) +R3D H8 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R3D O2 RU2 SINGLE n 2.09 0.1 2.09 0.1 +R3D O8 RU2 SINGLE n 2.09 0.1 2.09 0.1 +R3D RU2 O4 SINGLE n 2.09 0.1 2.09 0.1 +R3D RU2 O6 SINGLE n 2.09 0.1 2.09 0.1 +R3D O1 RU1 SINGLE n 2.09 0.1 2.09 0.1 +R3D O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +R3D RU1 O7 SINGLE n 2.09 0.1 2.09 0.1 +R3D RU1 O5 SINGLE n 2.09 0.1 2.09 0.1 +R3D O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O5 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O6 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O7 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +R3D O8 H8 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R3D RU2 O2 H2 109.47 5.0 +R3D RU2 O8 H8 109.47 5.0 +R3D RU2 O4 H4 109.47 5.0 +R3D RU2 O6 H6 109.47 5.0 +R3D RU1 O1 H1 109.47 5.0 +R3D RU1 O3 H3 109.47 5.0 +R3D RU1 O7 H7 109.47 5.0 +R3D RU1 O5 H5 109.47 5.0 +R3D O1 RU1 O3 90.0 5.0 +R3D O1 RU1 O7 90.0 5.0 +R3D O1 RU1 O5 180.0 5.0 +R3D O3 RU1 O7 180.0 5.0 +R3D O3 RU1 O5 90.0 5.0 +R3D O7 RU1 O5 90.0 5.0 +R3D O2 RU2 O8 90.0 5.0 +R3D O2 RU2 O4 90.0 5.0 +R3D O2 RU2 O6 180.0 5.0 +R3D O8 RU2 O4 180.0 5.0 +R3D O8 RU2 O6 90.0 5.0 +R3D O4 RU2 O6 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R3D acedrg 311 'dictionary generator' +R3D 'acedrg_database' 12 'data source' +R3D rdkit 2019.09.1 'Chemoinformatics tool' +R3D servalcat 0.4.93 'optimization tool' +R3D metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R3H.cif b/r/R3H.cif index f0ef6530b0..b1248f9068 100644 --- a/r/R3H.cif +++ b/r/R3H.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R3H R3H tetrakis(oxidanyl)titanium NON-POLYMER 8 4 . data_comp_R3H - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,15 +20,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R3H TI TI TI TI 4.00 8.595 17.992 9.964 -R3H O O O O -1 9.305 17.401 8.419 -R3H O1 O1 O O -1 9.639 19.291 10.645 -R3H O2 O2 O O -1 6.947 18.647 9.655 -R3H O3 O3 O O -1 8.489 16.630 11.136 -R3H H1 H1 H H 0 8.668 17.191 7.871 -R3H H2 H2 H H 0 9.141 19.918 10.975 -R3H H3 H3 H H 0 6.354 18.076 9.924 -R3H H4 H4 H H 0 7.657 16.448 11.293 +R3H TI TI TI TI 4.00 8.449 17.816 9.882 +R3H O O O O -1 9.245 17.461 8.318 +R3H O1 O1 O O -1 9.624 19.312 10.145 +R3H O2 O2 O O -1 7.034 18.911 9.938 +R3H O3 O3 O O -1 9.060 17.066 11.388 +R3H H1 H1 H H 0 8.642 17.351 7.706 +R3H H2 H2 H H 0 9.191 19.955 10.532 +R3H H3 H3 H H 0 6.309 18.443 10.008 +R3H H4 H4 H H 0 8.393 16.764 11.851 loop_ _chem_comp_acedrg.comp_id @@ -54,10 +53,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R3H O TI SING n 1.8 0.03 1.8 0.03 -R3H O2 TI SING n 1.8 0.03 1.8 0.03 -R3H TI O1 SING n 1.8 0.03 1.8 0.03 -R3H TI O3 SING n 1.8 0.03 1.8 0.03 +R3H O TI SINGLE n 1.79 0.07 1.79 0.07 +R3H O2 TI SINGLE n 1.79 0.07 1.79 0.07 +R3H TI O1 SINGLE n 1.92 0.07 1.92 0.07 +R3H TI O3 SINGLE n 1.79 0.07 1.79 0.07 R3H O H1 SINGLE n 0.972 0.0180 0.866 0.0200 R3H O1 H2 SINGLE n 0.972 0.0180 0.866 0.0200 R3H O2 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -70,30 +69,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R3H TI O H1 109.47 5.0 -R3H TI O2 H3 109.47 5.0 -R3H TI O1 H2 109.47 5.0 -R3H TI O3 H4 109.47 5.0 -R3H O TI O1 108.956 8.621 -R3H O TI O2 108.956 8.621 -R3H O TI O3 108.956 8.621 -R3H O1 TI O2 108.956 8.621 -R3H O1 TI O3 108.956 8.621 -R3H O2 TI O3 108.956 8.621 +R3H TI O H1 109.47 5.0 +R3H TI O2 H3 109.47 5.0 +R3H TI O1 H2 109.47 5.0 +R3H TI O3 H4 109.47 5.0 +R3H O TI O1 90.11 3.8 +R3H O TI O2 119.86 5.22 +R3H O TI O3 119.86 5.22 +R3H O1 TI O2 90.11 3.8 +R3H O1 TI O3 90.11 3.8 +R3H O2 TI O3 119.86 5.22 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R3H acedrg 290 "dictionary generator" -R3H acedrg_database 12 "data source" -R3H rdkit 2019.09.1 "Chemoinformatics tool" -R3H servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R3H servalcat 0.4.62 'optimization tool' +R3H acedrg 311 'dictionary generator' +R3H 'acedrg_database' 12 'data source' +R3H rdkit 2019.09.1 'Chemoinformatics tool' +R3H servalcat 0.4.93 'optimization tool' +R3H metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R4A.cif b/r/R4A.cif index 2bc73e79d6..2168e55ec1 100644 --- a/r/R4A.cif +++ b/r/R4A.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R4A R4A . NON-POLYMER 113 52 . data_comp_R4A - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,120 +20,120 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R4A RU RU RU RU 6.00 8.531 12.529 27.196 -R4A CM2 CM2 C CH3 0 5.981 -0.787 25.754 -R4A NNG NNG N NH0 0 4.754 -0.521 25.004 -R4A CM1 CM1 C CH3 0 3.517 -1.237 25.308 -R4A CNE CNE C CR6 0 4.765 0.417 23.994 -R4A CNF CNF C CR16 0 4.481 1.771 24.259 -R4A CNA CNA C CR6 0 4.503 2.712 23.236 -R4A CNB CNB C CR16 0 4.780 2.329 21.933 -R4A CNC CNC C CR16 0 5.061 1.008 21.661 -R4A CND CND C CR16 0 5.055 0.055 22.664 -R4A OL5 OL5 O O 0 4.216 4.029 23.523 -R4A CL4 CL4 C CH2 0 5.273 4.915 23.959 -R4A CL3 CL3 C CH2 0 5.742 5.725 22.768 -R4A CL2 CL2 C CH2 0 7.059 6.498 22.966 -R4A CL1 CL1 C CH2 0 6.977 7.961 23.422 -R4A CAL CAL C CR6 0 7.686 8.286 24.725 -R4A CAK CAK C CH1 0 9.231 8.530 24.830 -R4A CAJ CAJ C CR16 0 10.100 8.454 23.572 -R4A CAB CAB C CR66 0 9.364 9.855 25.620 -R4A CAC CAC C CR66 0 10.344 10.790 25.211 -R4A CAH CAH C CR66 0 11.297 10.476 24.172 -R4A CAI CAI C CR16 0 11.121 9.321 23.360 -R4A CAG CAG C CR16 0 12.390 11.351 23.974 -R4A CAF CAF C CR16 0 12.381 12.556 24.617 -R4A CAE CAE C CR16 0 11.292 12.880 25.442 -R4A NAD NAD N NRD6 -1 10.358 11.992 25.808 -R4A NAA NAA N NRD6 -1 8.577 10.159 26.646 -R4A CAN CAN C CH2 0 7.629 9.106 27.056 -R4A CAM CAM C CR16 0 7.018 8.400 25.875 -R4A NCL NCL N NRD6 -1 8.523 14.867 27.652 -R4A CCK CCK C CH2 0 7.649 16.041 27.375 -R4A CCJ CCJ C CH2 0 7.630 17.013 28.538 -R4A CCI CCI C CR16 0 8.989 17.375 28.967 -R4A CCG CCG C CH1 0 9.894 15.221 28.155 -R4A CCH CCH C CR16 0 10.025 16.568 28.805 -R4A CCF CCF C CH1 0 10.407 14.082 29.051 -R4A CCE CCE C CH2 0 9.627 13.798 30.331 -R4A CCD CCD C CH2 0 10.073 12.498 31.030 -R4A CCC CCC C CH2 0 10.130 11.317 30.068 -R4A CCB CCB C CH2 0 10.922 11.631 28.826 -R4A NCA NCA N NRD6 -1 10.462 12.895 28.150 -R4A NBL NBL N NRD6 -1 6.489 12.094 27.032 -R4A CBK CBK C CH2 0 6.375 12.106 28.534 -R4A CBJ CBJ C CH2 0 5.613 13.270 29.107 -R4A CBI CBI C CH2 0 4.283 13.494 28.401 -R4A CBG CBG C CH1 0 5.332 12.575 26.234 -R4A CBH CBH C CH2 0 4.452 13.641 26.880 -R4A CBF CBF C CH1 0 6.138 12.920 24.962 -R4A CBE CBE C CH2 0 5.399 13.604 23.817 -R4A CBD CBD C CH2 0 6.356 14.019 22.684 -R4A CBC CBC C CH2 0 7.553 14.804 23.210 -R4A CBB CBB C CH2 0 8.259 14.099 24.340 -R4A NBA NBA N NRD6 -1 7.343 13.686 25.454 -R4A HM23 HM23 H H 0 5.840 -1.488 26.416 -R4A HM22 HM22 H H 0 6.266 0.024 26.208 -R4A HM21 HM21 H H 0 6.681 -1.069 25.140 -R4A HM13 HM13 H H 0 3.641 -1.846 26.059 -R4A HM12 HM12 H H 0 3.238 -1.749 24.528 -R4A HM11 HM11 H H 0 2.818 -0.598 25.532 -R4A HNF HNF H H 0 4.288 2.035 25.142 -R4A HNB HNB H H 0 4.792 2.971 21.240 -R4A HNC HNC H H 0 5.256 0.750 20.778 -R4A HND HND H H 0 5.246 -0.844 22.458 -R4A HL41 HL41 H H 0 6.019 4.392 24.334 -R4A HL42 HL42 H H 0 4.935 5.515 24.661 -R4A HL31 HL31 H H 0 5.030 6.357 22.525 -R4A HL32 HL32 H H 0 5.856 5.114 22.009 -R4A HL21 HL21 H H 0 7.544 6.481 22.113 -R4A HL22 HL22 H H 0 7.617 6.007 23.610 -R4A HL11 HL11 H H 0 6.026 8.209 23.513 -R4A HL12 HL12 H H 0 7.361 8.521 22.706 -R4A HAK HAK H H 0 9.586 7.809 25.411 -R4A HAJ HAJ H H 0 9.959 7.750 22.958 -R4A HAI HAI H H 0 11.712 9.153 22.647 -R4A HAG HAG H H 0 13.082 11.129 23.367 -R4A HAF HAF H H 0 13.067 13.186 24.467 -R4A HAE HAE H H 0 11.222 13.761 25.764 -R4A HAN HAN H H 0 6.925 9.492 27.592 -R4A HAN1 HAN1 H H 0 8.097 8.457 27.616 -R4A HAM HAM H H 0 6.117 8.113 25.911 -R4A HCK HCK H H 0 6.746 15.723 27.202 -R4A HCK1 HCK1 H H 0 7.970 16.494 26.570 -R4A HCJ HCJ H H 0 7.154 16.615 29.292 -R4A HCJ1 HCJ1 H H 0 7.152 17.825 28.280 -R4A HCI HCI H H 0 9.131 18.217 29.377 -R4A HCG HCG H H 0 10.479 15.269 27.363 -R4A HCH HCH H H 0 10.879 16.851 29.103 -R4A HCF HCF H H 0 11.340 14.286 29.305 -R4A HCE HCE H H 0 8.668 13.733 30.117 -R4A HCE1 HCE1 H H 0 9.747 14.553 30.950 -R4A HCD HCD H H 0 9.445 12.294 31.756 -R4A HCD1 HCD1 H H 0 10.959 12.636 31.431 -R4A HCC HCC H H 0 9.244 11.070 29.811 -R4A HCC1 HCC1 H H 0 10.532 10.569 30.504 -R4A HCB HCB H H 0 10.837 10.906 28.208 -R4A HCB1 HCB1 H H 0 11.849 11.719 29.049 -R4A HBK HBK H H 0 7.262 12.101 28.894 -R4A HBK1 HBK1 H H 0 5.949 11.290 28.796 -R4A HBJ HBJ H H 0 6.151 14.053 29.039 -R4A HBJ1 HBJ1 H H 0 5.455 13.102 30.034 -R4A HBI HBI H H 0 3.861 14.306 28.755 -R4A HBI1 HBI1 H H 0 3.682 12.739 28.586 -R4A HBG HBG H H 0 4.768 11.788 26.043 -R4A HBH HBH H H 0 4.832 14.529 26.691 -R4A HBH1 HBH1 H H 0 3.564 13.605 26.458 -R4A HBF HBF H H 0 6.494 12.069 24.602 -R4A HBE HBE H H 0 4.938 14.405 24.153 -R4A HBE1 HBE1 H H 0 4.719 12.987 23.462 -R4A HBD HBD H H 0 5.865 14.569 22.036 -R4A HBD1 HBD1 H H 0 6.671 13.214 22.216 -R4A HBC HBC H H 0 7.263 15.660 23.519 -R4A HBC1 HBC1 H H 0 8.178 14.943 22.501 -R4A HBB HBB H H 0 8.923 14.679 24.711 -R4A HBB1 HBB1 H H 0 8.703 13.321 24.003 +R4A RU RU RU RU 6.00 8.388 12.833 26.565 +R4A CM2 CM2 C CH3 0 4.189 -0.778 25.896 +R4A NNG NNG N NH0 0 3.678 -0.391 24.570 +R4A CM1 CM1 C CH3 0 2.521 -1.164 24.087 +R4A CNE CNE C CR6 0 4.235 0.663 23.827 +R4A CNF CNF C CR16 0 5.246 1.501 24.361 +R4A CNA CNA C CR6 0 5.799 2.550 23.623 +R4A CNB CNB C CR16 0 5.380 2.781 22.327 +R4A CNC CNC C CR16 0 4.409 1.978 21.777 +R4A CND CND C CR16 0 3.844 0.939 22.491 +R4A OL5 OL5 O O 0 6.777 3.462 23.982 +R4A CL4 CL4 C CH2 0 7.480 3.427 25.249 +R4A CL3 CL3 C CH2 0 7.813 4.846 25.657 +R4A CL2 CL2 C CH2 0 8.903 5.562 24.830 +R4A CL1 CL1 C CH2 0 8.489 6.825 24.067 +R4A CAL CAL C CR6 0 8.525 8.107 24.883 +R4A CAK CAK C CH1 0 9.846 8.968 25.049 +R4A CAJ CAJ C CR16 0 10.928 8.883 23.953 +R4A CAB CAB C CR66 0 9.500 10.437 25.397 +R4A CAC CAC C CR66 0 10.377 11.507 25.004 +R4A CAH CAH C CR66 0 11.471 11.264 24.104 +R4A CAI CAI C CR16 0 11.674 9.959 23.573 +R4A CAG CAG C CR16 0 12.331 12.339 23.764 +R4A CAF CAF C CR16 0 12.087 13.582 24.295 +R4A CAE CAE C CR16 0 10.991 13.767 25.154 +R4A NAD NAD N NRD6 -1 10.182 12.761 25.489 +R4A NAA NAA N NRD6 -1 8.395 10.762 26.036 +R4A CAN CAN C CH2 0 7.412 9.741 26.408 +R4A CAM CAM C CR16 0 7.434 8.521 25.533 +R4A NCL NCL N NRD6 -1 8.598 14.824 27.133 +R4A CCK CCK C CH2 0 8.143 15.993 26.347 +R4A CCJ CCJ C CH2 0 7.617 17.085 27.259 +R4A CCI CCI C CR16 0 8.246 17.123 28.597 +R4A CCG CCG C CH1 0 9.621 15.091 28.212 +R4A CCH CCH C CR16 0 9.134 16.246 29.043 +R4A CCF CCF C CH1 0 10.163 13.786 28.864 +R4A CCE CCE C CH2 0 10.197 13.703 30.387 +R4A CCD CCD C CH2 0 10.789 12.379 30.920 +R4A CCC CCC C CH2 0 10.102 11.157 30.322 +R4A CCB CCB C CH2 0 9.998 11.235 28.822 +R4A NCA NCA N NRD6 -1 9.462 12.551 28.354 +R4A NBL NBL N NRD6 -1 6.497 12.827 27.491 +R4A CBK CBK C CH2 0 6.270 12.381 28.903 +R4A CBJ CBJ C CH2 0 5.109 13.088 29.551 +R4A CBI CBI C CH2 0 3.870 13.117 28.664 +R4A CBG CBG C CH1 0 5.301 12.796 26.565 +R4A CBH CBH C CH2 0 4.188 13.602 27.230 +R4A CBF CBF C CH1 0 5.705 13.068 25.062 +R4A CBE CBE C CH2 0 5.007 14.188 24.295 +R4A CBD CBD C CH2 0 5.460 14.305 22.822 +R4A CBC CBC C CH2 0 6.974 14.422 22.692 +R4A CBB CBB C CH2 0 7.696 13.359 23.476 +R4A NBA NBA N NRD6 -1 7.196 13.253 24.883 +R4A HM23 HM23 H H 0 3.746 -1.579 26.229 +R4A HM22 HM22 H H 0 4.037 -0.055 26.530 +R4A HM21 HM21 H H 0 5.143 -0.964 25.840 +R4A HM13 HM13 H H 0 2.195 -1.780 24.768 +R4A HM12 HM12 H H 0 2.776 -1.678 23.301 +R4A HM11 HM11 H H 0 1.795 -0.559 23.856 +R4A HNF HNF H H 0 5.534 1.356 25.240 +R4A HNB HNB H H 0 5.756 3.486 21.824 +R4A HNC HNC H H 0 4.125 2.140 20.895 +R4A HND HND H H 0 3.183 0.415 22.077 +R4A HL41 HL41 H H 0 8.304 2.897 25.159 +R4A HL42 HL42 H H 0 6.924 3.015 25.942 +R4A HL31 HL31 H H 0 8.101 4.831 26.596 +R4A HL32 HL32 H H 0 6.984 5.374 25.621 +R4A HL21 HL21 H H 0 9.278 4.926 24.181 +R4A HL22 HL22 H H 0 9.634 5.803 25.440 +R4A HL11 HL11 H H 0 7.573 6.690 23.723 +R4A HL12 HL12 H H 0 9.086 6.917 23.288 +R4A HAK HAK H H 0 10.263 8.603 25.869 +R4A HAJ HAJ H H 0 11.108 8.052 23.545 +R4A HAI HAI H H 0 12.349 9.825 22.931 +R4A HAG HAG H H 0 13.062 12.196 23.178 +R4A HAF HAF H H 0 12.650 14.309 24.086 +R4A HAE HAE H H 0 10.816 14.629 25.486 +R4A HAN HAN H H 0 6.527 10.129 26.374 +R4A HAN1 HAN1 H H 0 7.578 9.472 27.331 +R4A HAM HAM H H 0 6.637 8.019 25.435 +R4A HCK HCK H H 0 7.441 15.720 25.732 +R4A HCK1 HCK1 H H 0 8.892 16.334 25.819 +R4A HCJ HCJ H H 0 6.655 16.971 27.379 +R4A HCJ1 HCJ1 H H 0 7.757 17.954 26.834 +R4A HCI HCI H H 0 8.006 17.822 29.189 +R4A HCG HCG H H 0 10.394 15.490 27.740 +R4A HCH HCH H H 0 9.490 16.395 29.908 +R4A HCF HCF H H 0 11.097 13.682 28.555 +R4A HCE HCE H H 0 9.280 13.805 30.730 +R4A HCE1 HCE1 H H 0 10.733 14.452 30.733 +R4A HCD HCD H H 0 10.696 12.358 31.898 +R4A HCD1 HCD1 H H 0 11.749 12.348 30.711 +R4A HCC HCC H H 0 9.222 11.076 30.685 +R4A HCC1 HCC1 H H 0 10.592 10.371 30.553 +R4A HCB HCB H H 0 9.422 10.537 28.513 +R4A HCB1 HCB1 H H 0 10.861 11.098 28.433 +R4A HBK HBK H H 0 7.061 12.544 29.414 +R4A HBK1 HBK1 H H 0 6.110 11.437 28.901 +R4A HBJ HBJ H H 0 5.374 13.982 29.757 +R4A HBJ1 HBJ1 H H 0 4.902 12.644 30.371 +R4A HBI HBI H H 0 3.199 13.713 29.062 +R4A HBI1 HBI1 H H 0 3.480 12.216 28.620 +R4A HBG HBG H H 0 5.005 11.854 26.593 +R4A HBH HBH H H 0 4.454 14.549 27.261 +R4A HBH1 HBH1 H H 0 3.373 13.534 26.684 +R4A HBF HBF H H 0 5.511 12.231 24.573 +R4A HBE HBE H H 0 5.179 15.042 24.752 +R4A HBE1 HBE1 H H 0 4.036 14.027 24.313 +R4A HBD HBD H H 0 5.038 15.095 22.420 +R4A HBD1 HBD1 H H 0 5.150 13.515 22.326 +R4A HBC HBC H H 0 7.256 15.278 23.006 +R4A HBC1 HBC1 H H 0 7.222 14.345 21.773 +R4A HBB HBB H H 0 8.630 13.559 23.485 +R4A HBB1 HBB1 H H 0 7.582 12.510 23.048 loop_ _chem_comp_tree.comp_id @@ -396,12 +395,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R4A NAD RU SING n 2.07 0.06 2.07 0.06 -R4A NAA RU SING n 2.07 0.06 2.07 0.06 -R4A RU NCL SING n 2.07 0.06 2.07 0.06 -R4A RU NCA SING n 2.07 0.06 2.07 0.06 -R4A RU NBL SING n 2.07 0.06 2.07 0.06 -R4A RU NBA SING n 2.07 0.06 2.07 0.06 +R4A NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R4A NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R4A RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R4A RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R4A RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R4A RU NBA SINGLE n 2.07 0.06 2.07 0.06 R4A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 R4A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 R4A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 @@ -528,241 +527,253 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R4A NNG CM2 HM23 109.603 1.50 -R4A NNG CM2 HM22 109.603 1.50 -R4A NNG CM2 HM21 109.603 1.50 -R4A HM23 CM2 HM22 109.349 2.63 -R4A HM23 CM2 HM21 109.349 2.63 -R4A HM22 CM2 HM21 109.349 2.63 -R4A CM2 NNG CM1 117.772 3.00 -R4A CM2 NNG CNE 121.114 1.50 -R4A CM1 NNG CNE 121.114 1.50 -R4A NNG CM1 HM13 109.603 1.50 -R4A NNG CM1 HM12 109.603 1.50 -R4A NNG CM1 HM11 109.603 1.50 -R4A HM13 CM1 HM12 109.349 2.63 -R4A HM13 CM1 HM11 109.349 2.63 -R4A HM12 CM1 HM11 109.349 2.63 -R4A NNG CNE CNF 120.863 1.50 -R4A NNG CNE CND 121.345 1.50 -R4A CNF CNE CND 117.792 1.50 -R4A CNE CNF CNA 120.025 1.50 -R4A CNE CNF HNF 119.499 1.50 -R4A CNA CNF HNF 120.476 1.50 -R4A CNF CNA CNB 120.701 1.50 -R4A CNF CNA OL5 118.898 3.00 -R4A CNB CNA OL5 120.402 3.00 -R4A CNA CNB CNC 119.561 1.50 -R4A CNA CNB HNB 120.159 1.50 -R4A CNC CNB HNB 120.280 1.50 -R4A CNB CNC CND 121.431 1.50 -R4A CNB CNC HNC 119.241 1.50 -R4A CND CNC HNC 119.328 1.50 -R4A CNE CND CNC 120.490 1.50 -R4A CNE CND HND 119.529 1.50 -R4A CNC CND HND 119.981 1.50 -R4A CNA OL5 CL4 118.039 1.50 -R4A OL5 CL4 CL3 108.096 3.00 -R4A OL5 CL4 HL41 109.949 1.50 -R4A OL5 CL4 HL42 109.949 1.50 -R4A CL3 CL4 HL41 110.112 1.50 -R4A CL3 CL4 HL42 110.112 1.50 -R4A HL41 CL4 HL42 108.429 1.50 -R4A CL4 CL3 CL2 113.053 2.60 -R4A CL4 CL3 HL31 108.920 1.50 -R4A CL4 CL3 HL32 108.920 1.50 -R4A CL2 CL3 HL31 109.178 1.50 -R4A CL2 CL3 HL32 109.178 1.50 -R4A HL31 CL3 HL32 107.780 1.50 -R4A CL3 CL2 CL1 114.825 3.00 -R4A CL3 CL2 HL21 108.809 1.50 -R4A CL3 CL2 HL22 108.809 1.50 -R4A CL1 CL2 HL21 108.784 1.50 -R4A CL1 CL2 HL22 108.784 1.50 -R4A HL21 CL2 HL22 107.600 1.65 -R4A CL2 CL1 CAL 114.694 1.50 -R4A CL2 CL1 HL11 108.003 1.50 -R4A CL2 CL1 HL12 108.003 1.50 -R4A CAL CL1 HL11 108.644 1.50 -R4A CAL CL1 HL12 108.644 1.50 -R4A HL11 CL1 HL12 108.061 1.50 -R4A CL1 CAL CAK 117.022 2.95 -R4A CL1 CAL CAM 121.854 1.50 -R4A CAK CAL CAM 121.124 3.00 -R4A CAL CAK CAJ 109.143 3.00 -R4A CAL CAK CAB 111.218 3.00 -R4A CAL CAK HAK 107.560 3.00 -R4A CAJ CAK CAB 111.218 3.00 -R4A CAJ CAK HAK 109.846 3.00 -R4A CAB CAK HAK 108.125 2.86 -R4A CAK CAJ CAI 121.406 1.50 -R4A CAK CAJ HAJ 119.031 1.50 -R4A CAI CAJ HAJ 119.563 2.54 -R4A CAK CAB CAC 119.444 3.00 -R4A CAK CAB NAA 123.177 3.00 -R4A CAC CAB NAA 117.380 3.00 -R4A CAB CAC CAH 120.401 3.00 -R4A CAB CAC NAD 118.620 3.00 -R4A CAH CAC NAD 120.979 2.97 -R4A CAC CAH CAI 118.276 3.00 -R4A CAC CAH CAG 119.643 3.00 -R4A CAI CAH CAG 122.081 2.91 -R4A CAJ CAI CAH 121.217 3.00 -R4A CAJ CAI HAI 118.772 1.50 -R4A CAH CAI HAI 120.011 2.06 -R4A CAH CAG CAF 119.231 1.50 -R4A CAH CAG HAG 119.816 3.00 -R4A CAF CAG HAG 120.953 1.50 -R4A CAG CAF CAE 119.904 3.00 -R4A CAG CAF HAF 120.248 1.50 -R4A CAE CAF HAF 119.848 1.50 -R4A CAF CAE NAD 121.165 3.00 -R4A CAF CAE HAE 119.334 1.50 -R4A NAD CAE HAE 119.501 2.72 -R4A CAC NAD CAE 119.078 3.00 -R4A CAB NAA CAN 119.942 3.00 -R4A NAA CAN CAM 113.561 3.00 -R4A NAA CAN HAN 108.660 1.50 -R4A NAA CAN HAN1 108.660 1.50 -R4A CAM CAN HAN 109.080 1.50 -R4A CAM CAN HAN1 109.080 1.50 -R4A HAN CAN HAN1 107.808 3.00 -R4A CAL CAM CAN 121.908 3.00 -R4A CAL CAM HAM 118.234 1.50 -R4A CAN CAM HAM 119.858 1.80 -R4A CCK NCL CCG 111.133 2.52 -R4A NCL CCK CCJ 109.396 1.50 -R4A NCL CCK HCK 108.644 3.00 -R4A NCL CCK HCK1 108.644 3.00 -R4A CCJ CCK HCK 109.822 1.50 -R4A CCJ CCK HCK1 109.822 1.50 -R4A HCK CCK HCK1 108.110 1.50 -R4A CCK CCJ CCI 110.905 3.00 -R4A CCK CCJ HCJ 109.796 1.50 -R4A CCK CCJ HCJ1 109.796 1.50 -R4A CCI CCJ HCJ 109.138 2.11 -R4A CCI CCJ HCJ1 109.138 2.11 -R4A HCJ CCJ HCJ1 107.785 1.50 -R4A CCJ CCI CCH 122.775 3.00 -R4A CCJ CCI HCI 118.914 1.50 -R4A CCH CCI HCI 118.311 3.00 -R4A NCL CCG CCH 113.561 3.00 -R4A NCL CCG CCF 109.378 3.00 -R4A NCL CCG HCG 108.335 2.43 -R4A CCH CCG CCF 111.831 3.00 -R4A CCH CCG HCG 108.545 2.95 -R4A CCF CCG HCG 108.654 1.87 -R4A CCI CCH CCG 122.933 2.58 -R4A CCI CCH HCH 118.761 3.00 -R4A CCG CCH HCH 118.306 2.82 -R4A CCG CCF CCE 112.583 3.00 -R4A CCG CCF NCA 109.378 3.00 -R4A CCG CCF HCF 109.196 1.50 -R4A CCE CCF NCA 111.943 3.00 -R4A CCE CCF HCF 108.939 1.69 -R4A NCA CCF HCF 108.335 2.43 -R4A CCF CCE CCD 111.291 3.00 -R4A CCF CCE HCE 109.153 1.50 -R4A CCF CCE HCE1 109.153 1.50 -R4A CCD CCE HCE 109.626 1.50 -R4A CCD CCE HCE1 109.626 1.50 -R4A HCE CCE HCE1 108.240 1.50 -R4A CCE CCD CCC 111.225 1.74 -R4A CCE CCD HCD 109.323 1.50 -R4A CCE CCD HCD1 109.323 1.50 -R4A CCC CCD HCD 109.593 1.50 -R4A CCC CCD HCD1 109.593 1.50 -R4A HCD CCD HCD1 108.037 1.50 -R4A CCD CCC CCB 110.773 2.04 -R4A CCD CCC HCC 109.441 1.50 -R4A CCD CCC HCC1 109.441 1.50 -R4A CCB CCC HCC 108.527 1.50 -R4A CCB CCC HCC1 108.527 1.50 -R4A HCC CCC HCC1 107.996 1.76 -R4A CCC CCB NCA 111.177 1.81 -R4A CCC CCB HCB 109.642 1.50 -R4A CCC CCB HCB1 109.642 1.50 -R4A NCA CCB HCB 108.644 3.00 -R4A NCA CCB HCB1 108.644 3.00 -R4A HCB CCB HCB1 108.110 1.50 -R4A CCF NCA CCB 111.133 2.52 -R4A CBK NBL CBG 111.133 2.52 -R4A NBL CBK CBJ 111.177 1.81 -R4A NBL CBK HBK 108.644 3.00 -R4A NBL CBK HBK1 108.644 3.00 -R4A CBJ CBK HBK 109.642 1.50 -R4A CBJ CBK HBK1 109.642 1.50 -R4A HBK CBK HBK1 108.110 1.50 -R4A CBK CBJ CBI 110.773 2.04 -R4A CBK CBJ HBJ 108.527 1.50 -R4A CBK CBJ HBJ1 108.527 1.50 -R4A CBI CBJ HBJ 109.441 1.50 -R4A CBI CBJ HBJ1 109.441 1.50 -R4A HBJ CBJ HBJ1 107.996 1.76 -R4A CBJ CBI CBH 111.225 1.74 -R4A CBJ CBI HBI 109.593 1.50 -R4A CBJ CBI HBI1 109.593 1.50 -R4A CBH CBI HBI 109.323 1.50 -R4A CBH CBI HBI1 109.323 1.50 -R4A HBI CBI HBI1 108.037 1.50 -R4A NBL CBG CBH 111.943 3.00 -R4A NBL CBG CBF 109.378 3.00 -R4A NBL CBG HBG 108.335 2.43 -R4A CBH CBG CBF 112.583 3.00 -R4A CBH CBG HBG 108.939 1.69 -R4A CBF CBG HBG 109.106 1.60 -R4A CBI CBH CBG 111.291 3.00 -R4A CBI CBH HBH 109.626 1.50 -R4A CBI CBH HBH1 109.626 1.50 -R4A CBG CBH HBH 109.153 1.50 -R4A CBG CBH HBH1 109.153 1.50 -R4A HBH CBH HBH1 108.240 1.50 -R4A CBG CBF CBE 112.583 3.00 -R4A CBG CBF NBA 109.378 3.00 -R4A CBG CBF HBF 109.106 1.60 -R4A CBE CBF NBA 111.943 3.00 -R4A CBE CBF HBF 108.939 1.69 -R4A NBA CBF HBF 108.335 2.43 -R4A CBF CBE CBD 111.291 3.00 -R4A CBF CBE HBE 109.153 1.50 -R4A CBF CBE HBE1 109.153 1.50 -R4A CBD CBE HBE 109.626 1.50 -R4A CBD CBE HBE1 109.626 1.50 -R4A HBE CBE HBE1 108.240 1.50 -R4A CBE CBD CBC 111.225 1.74 -R4A CBE CBD HBD 109.323 1.50 -R4A CBE CBD HBD1 109.323 1.50 -R4A CBC CBD HBD 109.593 1.50 -R4A CBC CBD HBD1 109.593 1.50 -R4A HBD CBD HBD1 108.037 1.50 -R4A CBD CBC CBB 110.773 2.04 -R4A CBD CBC HBC 109.441 1.50 -R4A CBD CBC HBC1 109.441 1.50 -R4A CBB CBC HBC 108.527 1.50 -R4A CBB CBC HBC1 108.527 1.50 -R4A HBC CBC HBC1 107.996 1.76 -R4A CBC CBB NBA 111.177 1.81 -R4A CBC CBB HBB 109.642 1.50 -R4A CBC CBB HBB1 109.642 1.50 -R4A NBA CBB HBB 108.644 3.00 -R4A NBA CBB HBB1 108.644 3.00 -R4A HBB CBB HBB1 108.110 1.50 -R4A CBF NBA CBB 111.133 2.52 -R4A NCA RU NAA 90.003 2.689 -R4A NCA RU NAD 90.003 2.689 -R4A NCA RU NBL 180.0 3.121 -R4A NCA RU NBA 90.003 2.689 -R4A NCA RU NCL 90.003 2.689 -R4A NAA RU NAD 90.003 2.689 -R4A NAA RU NBL 90.003 2.689 -R4A NAA RU NBA 90.003 2.689 -R4A NAA RU NCL 180.0 3.121 -R4A NAD RU NBL 90.003 2.689 -R4A NAD RU NBA 180.0 3.121 -R4A NAD RU NCL 90.003 2.689 -R4A NBL RU NBA 90.003 2.689 -R4A NBL RU NCL 90.003 2.689 -R4A NBA RU NCL 90.003 2.689 +R4A RU NAD CAC 120.4610 5.0 +R4A RU NAD CAE 120.4610 5.0 +R4A RU NAA CAB 120.0290 5.0 +R4A RU NAA CAN 120.0290 5.0 +R4A RU NCL CCK 109.47 5.0 +R4A RU NCL CCG 109.47 5.0 +R4A RU NCA CCF 109.47 5.0 +R4A RU NCA CCB 109.47 5.0 +R4A RU NBL CBK 109.47 5.0 +R4A RU NBL CBG 109.47 5.0 +R4A RU NBA CBF 109.47 5.0 +R4A RU NBA CBB 109.47 5.0 +R4A NNG CM2 HM23 109.603 1.50 +R4A NNG CM2 HM22 109.603 1.50 +R4A NNG CM2 HM21 109.603 1.50 +R4A HM23 CM2 HM22 109.349 2.63 +R4A HM23 CM2 HM21 109.349 2.63 +R4A HM22 CM2 HM21 109.349 2.63 +R4A CM2 NNG CM1 117.772 3.00 +R4A CM2 NNG CNE 121.114 1.50 +R4A CM1 NNG CNE 121.114 1.50 +R4A NNG CM1 HM13 109.603 1.50 +R4A NNG CM1 HM12 109.603 1.50 +R4A NNG CM1 HM11 109.603 1.50 +R4A HM13 CM1 HM12 109.349 2.63 +R4A HM13 CM1 HM11 109.349 2.63 +R4A HM12 CM1 HM11 109.349 2.63 +R4A NNG CNE CNF 120.863 1.50 +R4A NNG CNE CND 121.345 1.50 +R4A CNF CNE CND 117.792 1.50 +R4A CNE CNF CNA 120.025 1.50 +R4A CNE CNF HNF 119.499 1.50 +R4A CNA CNF HNF 120.476 1.50 +R4A CNF CNA CNB 120.701 1.50 +R4A CNF CNA OL5 118.898 3.00 +R4A CNB CNA OL5 120.402 3.00 +R4A CNA CNB CNC 119.561 1.50 +R4A CNA CNB HNB 120.159 1.50 +R4A CNC CNB HNB 120.280 1.50 +R4A CNB CNC CND 121.431 1.50 +R4A CNB CNC HNC 119.241 1.50 +R4A CND CNC HNC 119.328 1.50 +R4A CNE CND CNC 120.490 1.50 +R4A CNE CND HND 119.529 1.50 +R4A CNC CND HND 119.981 1.50 +R4A CNA OL5 CL4 118.039 1.50 +R4A OL5 CL4 CL3 108.096 3.00 +R4A OL5 CL4 HL41 109.949 1.50 +R4A OL5 CL4 HL42 109.949 1.50 +R4A CL3 CL4 HL41 110.112 1.50 +R4A CL3 CL4 HL42 110.112 1.50 +R4A HL41 CL4 HL42 108.429 1.50 +R4A CL4 CL3 CL2 113.053 2.60 +R4A CL4 CL3 HL31 108.920 1.50 +R4A CL4 CL3 HL32 108.920 1.50 +R4A CL2 CL3 HL31 109.178 1.50 +R4A CL2 CL3 HL32 109.178 1.50 +R4A HL31 CL3 HL32 107.780 1.50 +R4A CL3 CL2 CL1 114.825 3.00 +R4A CL3 CL2 HL21 108.809 1.50 +R4A CL3 CL2 HL22 108.809 1.50 +R4A CL1 CL2 HL21 108.784 1.50 +R4A CL1 CL2 HL22 108.784 1.50 +R4A HL21 CL2 HL22 107.600 1.65 +R4A CL2 CL1 CAL 114.694 1.50 +R4A CL2 CL1 HL11 108.003 1.50 +R4A CL2 CL1 HL12 108.003 1.50 +R4A CAL CL1 HL11 108.644 1.50 +R4A CAL CL1 HL12 108.644 1.50 +R4A HL11 CL1 HL12 108.061 1.50 +R4A CL1 CAL CAK 117.022 2.95 +R4A CL1 CAL CAM 121.854 1.50 +R4A CAK CAL CAM 121.124 3.00 +R4A CAL CAK CAJ 109.143 3.00 +R4A CAL CAK CAB 111.218 3.00 +R4A CAL CAK HAK 107.560 3.00 +R4A CAJ CAK CAB 111.218 3.00 +R4A CAJ CAK HAK 109.846 3.00 +R4A CAB CAK HAK 108.125 2.86 +R4A CAK CAJ CAI 121.406 1.50 +R4A CAK CAJ HAJ 119.031 1.50 +R4A CAI CAJ HAJ 119.563 2.54 +R4A CAK CAB CAC 119.444 3.00 +R4A CAK CAB NAA 123.177 3.00 +R4A CAC CAB NAA 117.380 3.00 +R4A CAB CAC CAH 120.401 3.00 +R4A CAB CAC NAD 118.620 3.00 +R4A CAH CAC NAD 120.979 2.97 +R4A CAC CAH CAI 118.276 3.00 +R4A CAC CAH CAG 119.643 3.00 +R4A CAI CAH CAG 122.081 2.91 +R4A CAJ CAI CAH 121.217 3.00 +R4A CAJ CAI HAI 118.772 1.50 +R4A CAH CAI HAI 120.011 2.06 +R4A CAH CAG CAF 119.231 1.50 +R4A CAH CAG HAG 119.816 3.00 +R4A CAF CAG HAG 120.953 1.50 +R4A CAG CAF CAE 119.904 3.00 +R4A CAG CAF HAF 120.248 1.50 +R4A CAE CAF HAF 119.848 1.50 +R4A CAF CAE NAD 121.165 3.00 +R4A CAF CAE HAE 119.334 1.50 +R4A NAD CAE HAE 119.501 2.72 +R4A CAC NAD CAE 119.078 3.00 +R4A CAB NAA CAN 119.942 3.00 +R4A NAA CAN CAM 113.561 3.00 +R4A NAA CAN HAN 108.660 1.50 +R4A NAA CAN HAN1 108.660 1.50 +R4A CAM CAN HAN 109.080 1.50 +R4A CAM CAN HAN1 109.080 1.50 +R4A HAN CAN HAN1 107.808 3.00 +R4A CAL CAM CAN 121.908 3.00 +R4A CAL CAM HAM 118.234 1.50 +R4A CAN CAM HAM 119.858 1.80 +R4A CCK NCL CCG 111.133 2.52 +R4A NCL CCK CCJ 109.396 1.50 +R4A NCL CCK HCK 108.644 3.00 +R4A NCL CCK HCK1 108.644 3.00 +R4A CCJ CCK HCK 109.822 1.50 +R4A CCJ CCK HCK1 109.822 1.50 +R4A HCK CCK HCK1 108.110 1.50 +R4A CCK CCJ CCI 110.905 3.00 +R4A CCK CCJ HCJ 109.796 1.50 +R4A CCK CCJ HCJ1 109.796 1.50 +R4A CCI CCJ HCJ 109.138 2.11 +R4A CCI CCJ HCJ1 109.138 2.11 +R4A HCJ CCJ HCJ1 107.785 1.50 +R4A CCJ CCI CCH 122.775 3.00 +R4A CCJ CCI HCI 118.914 1.50 +R4A CCH CCI HCI 118.311 3.00 +R4A NCL CCG CCH 113.561 3.00 +R4A NCL CCG CCF 109.378 3.00 +R4A NCL CCG HCG 108.335 2.43 +R4A CCH CCG CCF 111.831 3.00 +R4A CCH CCG HCG 108.545 2.95 +R4A CCF CCG HCG 108.654 1.87 +R4A CCI CCH CCG 122.933 2.58 +R4A CCI CCH HCH 118.761 3.00 +R4A CCG CCH HCH 118.306 2.82 +R4A CCG CCF CCE 112.583 3.00 +R4A CCG CCF NCA 109.378 3.00 +R4A CCG CCF HCF 109.196 1.50 +R4A CCE CCF NCA 111.943 3.00 +R4A CCE CCF HCF 108.939 1.69 +R4A NCA CCF HCF 108.335 2.43 +R4A CCF CCE CCD 111.291 3.00 +R4A CCF CCE HCE 109.153 1.50 +R4A CCF CCE HCE1 109.153 1.50 +R4A CCD CCE HCE 109.626 1.50 +R4A CCD CCE HCE1 109.626 1.50 +R4A HCE CCE HCE1 108.240 1.50 +R4A CCE CCD CCC 111.225 1.74 +R4A CCE CCD HCD 109.323 1.50 +R4A CCE CCD HCD1 109.323 1.50 +R4A CCC CCD HCD 109.593 1.50 +R4A CCC CCD HCD1 109.593 1.50 +R4A HCD CCD HCD1 108.037 1.50 +R4A CCD CCC CCB 110.773 2.04 +R4A CCD CCC HCC 109.441 1.50 +R4A CCD CCC HCC1 109.441 1.50 +R4A CCB CCC HCC 108.527 1.50 +R4A CCB CCC HCC1 108.527 1.50 +R4A HCC CCC HCC1 107.996 1.76 +R4A CCC CCB NCA 111.177 1.81 +R4A CCC CCB HCB 109.642 1.50 +R4A CCC CCB HCB1 109.642 1.50 +R4A NCA CCB HCB 108.644 3.00 +R4A NCA CCB HCB1 108.644 3.00 +R4A HCB CCB HCB1 108.110 1.50 +R4A CCF NCA CCB 111.133 2.52 +R4A CBK NBL CBG 111.133 2.52 +R4A NBL CBK CBJ 111.177 1.81 +R4A NBL CBK HBK 108.644 3.00 +R4A NBL CBK HBK1 108.644 3.00 +R4A CBJ CBK HBK 109.642 1.50 +R4A CBJ CBK HBK1 109.642 1.50 +R4A HBK CBK HBK1 108.110 1.50 +R4A CBK CBJ CBI 110.773 2.04 +R4A CBK CBJ HBJ 108.527 1.50 +R4A CBK CBJ HBJ1 108.527 1.50 +R4A CBI CBJ HBJ 109.441 1.50 +R4A CBI CBJ HBJ1 109.441 1.50 +R4A HBJ CBJ HBJ1 107.996 1.76 +R4A CBJ CBI CBH 111.225 1.74 +R4A CBJ CBI HBI 109.593 1.50 +R4A CBJ CBI HBI1 109.593 1.50 +R4A CBH CBI HBI 109.323 1.50 +R4A CBH CBI HBI1 109.323 1.50 +R4A HBI CBI HBI1 108.037 1.50 +R4A NBL CBG CBH 111.943 3.00 +R4A NBL CBG CBF 109.378 3.00 +R4A NBL CBG HBG 108.335 2.43 +R4A CBH CBG CBF 112.583 3.00 +R4A CBH CBG HBG 108.939 1.69 +R4A CBF CBG HBG 109.106 1.60 +R4A CBI CBH CBG 111.291 3.00 +R4A CBI CBH HBH 109.626 1.50 +R4A CBI CBH HBH1 109.626 1.50 +R4A CBG CBH HBH 109.153 1.50 +R4A CBG CBH HBH1 109.153 1.50 +R4A HBH CBH HBH1 108.240 1.50 +R4A CBG CBF CBE 112.583 3.00 +R4A CBG CBF NBA 109.378 3.00 +R4A CBG CBF HBF 109.106 1.60 +R4A CBE CBF NBA 111.943 3.00 +R4A CBE CBF HBF 108.939 1.69 +R4A NBA CBF HBF 108.335 2.43 +R4A CBF CBE CBD 111.291 3.00 +R4A CBF CBE HBE 109.153 1.50 +R4A CBF CBE HBE1 109.153 1.50 +R4A CBD CBE HBE 109.626 1.50 +R4A CBD CBE HBE1 109.626 1.50 +R4A HBE CBE HBE1 108.240 1.50 +R4A CBE CBD CBC 111.225 1.74 +R4A CBE CBD HBD 109.323 1.50 +R4A CBE CBD HBD1 109.323 1.50 +R4A CBC CBD HBD 109.593 1.50 +R4A CBC CBD HBD1 109.593 1.50 +R4A HBD CBD HBD1 108.037 1.50 +R4A CBD CBC CBB 110.773 2.04 +R4A CBD CBC HBC 109.441 1.50 +R4A CBD CBC HBC1 109.441 1.50 +R4A CBB CBC HBC 108.527 1.50 +R4A CBB CBC HBC1 108.527 1.50 +R4A HBC CBC HBC1 107.996 1.76 +R4A CBC CBB NBA 111.177 1.81 +R4A CBC CBB HBB 109.642 1.50 +R4A CBC CBB HBB1 109.642 1.50 +R4A NBA CBB HBB 108.644 3.00 +R4A NBA CBB HBB1 108.644 3.00 +R4A HBB CBB HBB1 108.110 1.50 +R4A CBF NBA CBB 111.133 2.52 +R4A NAD RU NAA 90.0 2.69 +R4A NAD RU NCL 90.0 2.69 +R4A NAD RU NCA 90.0 2.69 +R4A NAD RU NBL 180.0 3.12 +R4A NAD RU NBA 90.0 2.69 +R4A NAA RU NCL 180.0 3.12 +R4A NAA RU NCA 90.0 2.69 +R4A NAA RU NBL 90.0 2.69 +R4A NAA RU NBA 90.0 2.69 +R4A NCL RU NCA 90.0 2.69 +R4A NCL RU NBL 90.0 2.69 +R4A NCL RU NBA 90.0 2.69 +R4A NCA RU NBL 90.0 2.69 +R4A NCA RU NBA 180.0 3.12 +R4A NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -774,79 +785,63 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R4A sp2_sp3_52 CM1 NNG CM2 HM23 0.000 20.0 6 -R4A sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 -R4A sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 -R4A sp3_sp3_139 CAL CL1 CL2 CL3 180.000 10.0 3 -R4A sp2_sp3_65 CAK CAL CL1 CL2 -90.000 20.0 6 -R4A sp2_sp3_11 CL1 CAL CAK CAJ -60.000 20.0 6 -R4A sp2_sp2_67 CAK CAL CAM CAN 0.000 5.0 1 -R4A sp2_sp2_70 CL1 CAL CAM HAM 0.000 5.0 1 -R4A sp2_sp3_2 CAI CAJ CAK CAL 120.000 20.0 6 -R4A sp2_sp3_14 CAC CAB CAK CAL 120.000 20.0 6 -R4A sp2_sp2_1 CAH CAI CAJ CAK 0.000 5.0 1 -R4A sp2_sp2_4 HAI CAI CAJ HAJ 0.000 5.0 1 -R4A sp2_sp2_13 CAK CAB CAC CAH 0.000 5.0 1 -R4A sp2_sp2_16 NAA CAB CAC NAD 0.000 5.0 1 -R4A sp2_sp2_17 CAK CAB NAA CAN 0.000 5.0 1 -R4A sp2_sp2_9 CAB CAC CAH CAI 0.000 5.0 1 -R4A sp2_sp2_12 NAD CAC CAH CAG 0.000 5.0 1 -R4A sp2_sp2_71 CAH CAC NAD CAE 0.000 5.0 1 -R4A sp2_sp2_5 CAC CAH CAI CAJ 0.000 5.0 1 -R4A sp2_sp2_8 CAG CAH CAI HAI 0.000 5.0 1 -R4A sp2_sp2_19 CAF CAG CAH CAC 0.000 5.0 1 -R4A sp2_sp2_22 HAG CAG CAH CAI 0.000 5.0 1 -R4A sp2_sp3_58 CM2 NNG CM1 HM13 0.000 20.0 6 -R4A sp2_sp2_57 CNF CNE NNG CM2 180.000 5.0 2 -R4A sp2_sp2_60 CND CNE NNG CM1 180.000 5.0 2 -R4A sp2_sp2_23 CAE CAF CAG CAH 0.000 5.0 1 -R4A sp2_sp2_26 HAF CAF CAG HAG 0.000 5.0 1 -R4A sp2_sp2_27 NAD CAE CAF CAG 0.000 5.0 1 -R4A sp2_sp2_30 HAE CAE CAF HAF 0.000 5.0 1 -R4A sp2_sp2_31 CAF CAE NAD CAC 0.000 5.0 1 -R4A sp2_sp3_19 CAB NAA CAN CAM 0.000 20.0 6 -R4A sp2_sp3_22 CAL CAM CAN NAA 0.000 20.0 6 -R4A sp2_sp3_37 CCG NCL CCK CCJ 0.000 20.0 6 -R4A sp2_sp3_70 CCK NCL CCG CCH 0.000 20.0 6 -R4A sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 -R4A sp2_sp3_40 CCH CCI CCJ CCK 0.000 20.0 6 -R4A sp2_sp2_33 CCG CCH CCI CCJ 0.000 5.0 1 -R4A sp2_sp2_36 HCH CCH CCI HCI 0.000 5.0 1 -R4A sp2_sp3_46 CCI CCH CCG NCL 0.000 20.0 6 -R4A sp3_sp3_148 CCE CCF CCG NCL 180.000 10.0 3 -R4A sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 -R4A sp2_sp3_74 CCB NCA CCF CCG 120.000 20.0 6 -R4A sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 -R4A sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 -R4A sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 -R4A sp2_sp3_34 CCF NCA CCB CCC 0.000 20.0 6 -R4A const_37 CND CNE CNF CNA 0.000 0.0 1 -R4A const_40 NNG CNE CNF HNF 0.000 0.0 1 -R4A const_61 CNC CND CNE CNF 0.000 0.0 1 -R4A const_64 HND CND CNE NNG 0.000 0.0 1 -R4A sp2_sp3_31 CBG NBL CBK CBJ 0.000 20.0 6 -R4A sp2_sp3_76 CBK NBL CBG CBH 0.000 20.0 6 -R4A sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 -R4A sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 -R4A sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 -R4A sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 -R4A sp3_sp3_157 CBE CBF CBG NBL 180.000 10.0 3 -R4A sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 -R4A sp2_sp3_80 CBB NBA CBF CBG 120.000 20.0 6 -R4A sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 -R4A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 -R4A sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 -R4A const_41 CNB CNA CNF CNE 0.000 0.0 1 -R4A const_44 OL5 CNA CNF HNF 0.000 0.0 1 -R4A sp2_sp3_28 CBF NBA CBB CBC 0.000 20.0 6 -R4A const_45 CNF CNA CNB CNC 0.000 0.0 1 -R4A const_48 OL5 CNA CNB HNB 0.000 0.0 1 -R4A sp2_sp2_65 CNF CNA OL5 CL4 180.000 5.0 2 -R4A const_49 CNA CNB CNC CND 0.000 0.0 1 -R4A const_52 HNB CNB CNC HNC 0.000 0.0 1 -R4A const_53 CNB CNC CND CNE 0.000 0.0 1 -R4A const_56 HNC CNC CND HND 0.000 0.0 1 -R4A sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 +R4A sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R4A sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R4A sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R4A sp3_sp3_3 CAL CL1 CL2 CL3 180.000 10.0 3 +R4A sp2_sp3_2 CAK CAL CL1 CL2 -90.000 20.0 6 +R4A sp2_sp3_3 CL1 CAL CAK CAJ -60.000 20.0 6 +R4A sp2_sp2_1 CL1 CAL CAM CAN 180.000 5.0 1 +R4A sp2_sp3_4 CAI CAJ CAK CAL 120.000 20.0 6 +R4A sp2_sp3_5 CAC CAB CAK CAL 120.000 20.0 6 +R4A sp2_sp2_2 CAH CAI CAJ CAK 0.000 5.0 1 +R4A sp2_sp2_3 CAK CAB CAC CAH 0.000 5.0 1 +R4A sp2_sp2_4 CAK CAB NAA CAN 0.000 5.0 1 +R4A sp2_sp2_5 CAB CAC CAH CAI 0.000 5.0 1 +R4A sp2_sp2_6 CAB CAC NAD CAE 180.000 5.0 1 +R4A sp2_sp2_7 CAC CAH CAI CAJ 0.000 5.0 1 +R4A sp2_sp2_8 CAF CAG CAH CAC 0.000 5.0 1 +R4A sp2_sp3_6 CM2 NNG CM1 HM13 0.000 20.0 6 +R4A sp2_sp2_9 CNF CNE NNG CM2 180.000 5.0 2 +R4A sp2_sp2_10 CAE CAF CAG CAH 0.000 5.0 1 +R4A sp2_sp2_11 NAD CAE CAF CAG 0.000 5.0 1 +R4A sp2_sp2_12 CAF CAE NAD CAC 0.000 5.0 1 +R4A sp2_sp3_7 CAB NAA CAN CAM 0.000 20.0 6 +R4A sp2_sp3_8 CAL CAM CAN NAA 0.000 20.0 6 +R4A sp2_sp3_9 CCG NCL CCK CCJ 0.000 20.0 6 +R4A sp2_sp3_10 CCK NCL CCG CCH 0.000 20.0 6 +R4A sp3_sp3_4 CCI CCJ CCK NCL -60.000 10.0 3 +R4A sp2_sp3_11 CCH CCI CCJ CCK 0.000 20.0 6 +R4A sp2_sp2_13 CCG CCH CCI CCJ 0.000 5.0 1 +R4A sp2_sp3_12 CCI CCH CCG NCL 0.000 20.0 6 +R4A sp3_sp3_5 CCE CCF CCG NCL 180.000 10.0 3 +R4A sp3_sp3_6 CCD CCE CCF CCG 180.000 10.0 3 +R4A sp2_sp3_13 CCB NCA CCF CCG 120.000 20.0 6 +R4A sp3_sp3_7 CCC CCD CCE CCF -60.000 10.0 3 +R4A sp3_sp3_8 CCB CCC CCD CCE 60.000 10.0 3 +R4A sp3_sp3_9 NCA CCB CCC CCD -60.000 10.0 3 +R4A sp2_sp3_14 CCF NCA CCB CCC 0.000 20.0 6 +R4A const_0 NNG CNE CNF CNA 180.000 0.0 1 +R4A const_1 CNC CND CNE NNG 180.000 0.0 1 +R4A sp2_sp3_15 CBG NBL CBK CBJ 0.000 20.0 6 +R4A sp2_sp3_16 CBK NBL CBG CBH 0.000 20.0 6 +R4A sp3_sp3_10 CBI CBJ CBK NBL -60.000 10.0 3 +R4A sp3_sp3_11 CBH CBI CBJ CBK 60.000 10.0 3 +R4A sp3_sp3_12 CBG CBH CBI CBJ -60.000 10.0 3 +R4A sp3_sp3_13 NBL CBG CBH CBI 60.000 10.0 3 +R4A sp3_sp3_14 CBE CBF CBG NBL 180.000 10.0 3 +R4A sp3_sp3_15 CBD CBE CBF CBG 180.000 10.0 3 +R4A sp2_sp3_17 CBB NBA CBF CBG 120.000 20.0 6 +R4A sp3_sp3_16 CBC CBD CBE CBF -60.000 10.0 3 +R4A sp3_sp3_17 CBB CBC CBD CBE 60.000 10.0 3 +R4A sp3_sp3_18 NBA CBB CBC CBD -60.000 10.0 3 +R4A const_2 OL5 CNA CNF CNE 180.000 0.0 1 +R4A sp2_sp3_18 CBF NBA CBB CBC 0.000 20.0 6 +R4A const_3 OL5 CNA CNB CNC 180.000 0.0 1 +R4A sp2_sp2_14 CNF CNA OL5 CL4 180.000 5.0 2 +R4A const_4 CNA CNB CNC CND 0.000 0.0 1 +R4A const_5 CNB CNC CND CNE 0.000 0.0 1 +R4A sp2_sp3_19 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -867,6 +862,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +R4A plan-15 RU 0.060 +R4A plan-15 NAD 0.060 +R4A plan-15 CAC 0.060 +R4A plan-15 CAE 0.060 +R4A plan-16 RU 0.060 +R4A plan-16 NAA 0.060 +R4A plan-16 CAB 0.060 +R4A plan-16 CAN 0.060 R4A plan-1 CNA 0.020 R4A plan-1 CNB 0.020 R4A plan-1 CNC 0.020 @@ -991,14 +994,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R4A acedrg 289 "dictionary generator" -R4A acedrg_database 12 "data source" -R4A rdkit 2019.09.1 "Chemoinformatics tool" -R4A servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R4A servalcat 0.4.62 'optimization tool' +R4A acedrg 311 'dictionary generator' +R4A 'acedrg_database' 12 'data source' +R4A rdkit 2019.09.1 'Chemoinformatics tool' +R4A servalcat 0.4.93 'optimization tool' +R4A metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R5A.cif b/r/R5A.cif index b738e74c59..a74d26a2d1 100644 --- a/r/R5A.cif +++ b/r/R5A.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R5A R5A "RUTHENIUM WIRE, 5 CARBON LINKER" NON-POLYMER 114 53 . data_comp_R5A - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,121 +20,121 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5A RU RU RU RU 6.00 9.490 12.803 23.987 -R5A CM2 CM2 C CH3 0 3.972 -1.281 26.251 -R5A NNG NNG N NH0 0 3.545 -0.504 25.089 -R5A CM1 CM1 C CH3 0 2.127 -0.369 24.762 -R5A CNE CNE C CR6 0 4.492 0.107 24.295 -R5A CNF CNF C CR16 0 4.854 1.451 24.509 -R5A CNA CNA C CR6 0 5.824 2.060 23.719 -R5A CNB CNB C CR16 0 6.424 1.363 22.683 -R5A CNC CNC C CR16 0 6.076 0.048 22.460 -R5A CND CND C CR16 0 5.127 -0.583 23.244 -R5A OL5 OL5 O O 0 6.164 3.380 23.917 -R5A CL4 CL4 C CH2 0 6.906 3.783 25.092 -R5A CL3 CL3 C CH2 0 6.063 4.819 25.815 -R5A CL2 CL2 C CH2 0 6.809 5.760 26.770 -R5A CL1 CL1 C CH2 0 6.119 7.052 27.223 -R5A CL0 CL0 C CH2 0 5.903 8.163 26.188 -R5A CAK CAK C CR66 0 10.221 8.937 23.227 -R5A CAJ CAJ C CR16 0 9.319 7.858 23.403 -R5A CAB CAB C CR66 0 10.034 10.132 23.956 -R5A CAC CAC C CR66 0 8.919 10.247 24.885 -R5A CAH CAH C CR66 0 8.043 9.138 25.028 -R5A CAI CAI C CR16 0 8.284 7.952 24.250 -R5A CAG CAG C CR6 0 6.937 9.250 25.949 -R5A CA0 CA0 C CR16 0 11.309 8.863 22.346 -R5A CAF CAF C CR16 0 6.803 10.434 26.634 -R5A CAE CAE C CR16 0 7.729 11.469 26.430 -R5A NAD NAD N NRD6 -1 8.751 11.414 25.586 -R5A NAA NAA N NRD6 -1 10.862 11.193 23.800 -R5A CAN CAN C CR16 0 11.897 11.061 22.986 -R5A CAM CAM C CR16 0 12.149 9.915 22.223 -R5A NCL NCL N NRD6 -1 10.197 13.656 21.758 -R5A CCK CCK C CH2 0 11.373 13.825 20.852 -R5A CCJ CCJ C CH2 0 11.443 12.727 19.803 -R5A CCI CCI C CR16 0 10.143 12.139 19.412 -R5A CCG CCG C CH1 0 8.901 13.535 21.015 -R5A CCH CCH C CR16 0 8.986 12.465 19.966 -R5A CCF CCF C CH1 0 7.722 13.431 22.004 -R5A CCE CCE C CH2 0 6.415 13.952 21.411 -R5A CCD CCD C CH2 0 5.165 13.369 22.076 -R5A CCC CCC C CH2 0 5.231 11.850 22.137 -R5A CCB CCB C CH2 0 6.416 11.367 22.931 -R5A NCA NCA N NRD6 -1 7.725 12.052 22.641 -R5A NBL NBL N NRD6 -1 8.348 14.675 24.819 -R5A CBK CBK C CH2 0 7.096 14.954 25.582 -R5A CBJ CBJ C CH2 0 7.322 15.293 27.035 -R5A CBI CBI C CH2 0 8.735 15.763 27.370 -R5A CBG CBG C CH1 0 9.401 15.756 24.890 -R5A CBH CBH C CH2 0 9.411 16.513 26.215 -R5A CBF CBF C CH1 0 10.725 15.084 24.396 -R5A CBE CBE C CH2 0 11.863 16.043 24.043 -R5A CBD CBD C CH2 0 13.271 15.495 24.317 -R5A CBC CBC C CH2 0 13.357 14.780 25.658 -R5A CBB CBB C CH2 0 12.424 13.601 25.740 -R5A NBA NBA N NRD6 -1 11.040 13.868 25.247 -R5A HM23 HM23 H H 0 3.207 -1.687 26.698 -R5A HM22 HM22 H H 0 4.434 -0.699 26.879 -R5A HM21 HM21 H H 0 4.580 -1.985 25.965 -R5A HM13 HM13 H H 0 1.572 -0.609 25.525 -R5A HM12 HM12 H H 0 1.910 -0.950 24.012 -R5A HM11 HM11 H H 0 1.937 0.554 24.514 -R5A HNF HNF H H 0 4.443 1.929 25.208 -R5A HNB HNB H H 0 7.074 1.783 22.140 -R5A HNC HNC H H 0 6.491 -0.428 21.763 -R5A HND HND H H 0 4.903 -1.483 23.078 -R5A HL51 HL51 H H 0 7.772 4.168 24.824 -R5A HL52 HL52 H H 0 7.075 3.012 25.679 -R5A HL41 HL41 H H 0 5.372 4.347 26.328 -R5A HL42 HL42 H H 0 5.600 5.362 25.139 -R5A HL31 HL31 H H 0 7.665 6.006 26.359 -R5A HL32 HL32 H H 0 7.032 5.248 27.578 -R5A HL21 HL21 H H 0 6.636 7.425 27.970 -R5A HL22 HL22 H H 0 5.244 6.812 27.601 -R5A HL11 HL11 H H 0 5.071 8.604 26.458 -R5A HL12 HL12 H H 0 5.671 7.765 25.325 -R5A HAI HAI H H 0 9.451 7.064 22.914 -R5A HAJ HAJ H H 0 7.716 7.216 24.340 -R5A HAG HAG H H 0 11.462 8.075 21.855 -R5A HAM HAM H H 0 6.092 10.543 27.243 -R5A HAN HAN H H 0 7.609 12.266 26.919 -R5A HAE HAE H H 0 12.473 11.799 22.885 -R5A HAF HAF H H 0 12.884 9.882 21.635 -R5A HBB HBB H H 0 12.180 13.806 21.402 -R5A HCK1 HCK1 H H 0 11.327 14.699 20.415 -R5A HBC HBC H H 0 12.012 12.006 20.130 -R5A HCJ1 HCJ1 H H 0 11.864 13.081 18.996 -R5A HBD HBD H H 0 10.127 11.481 18.730 -R5A HCG HCG H H 0 8.796 14.382 20.507 -R5A HBE HBE H H 0 8.196 12.024 19.681 -R5A HCF HCF H H 0 7.924 14.023 22.744 -R5A HBH HBH H H 0 6.385 13.746 20.449 -R5A HCE1 HCE1 H H 0 6.399 14.931 21.507 -R5A HBI HBI H H 0 4.372 13.640 21.565 -R5A HCD1 HCD1 H H 0 5.078 13.735 22.984 -R5A HBJ HBJ H H 0 5.287 11.491 21.253 -R5A HCC1 HCC1 H H 0 4.435 11.513 22.543 -R5A HBK HBK H H 0 6.544 10.432 22.768 -R5A HCB1 HCB1 H H 0 6.235 11.478 23.864 -R5A HCB HCB H H 0 6.548 14.172 25.522 -R5A HBK1 HBK1 H H 0 6.628 15.672 25.156 -R5A HCC HCC H H 0 7.121 14.518 27.556 -R5A HBJ1 HBJ1 H H 0 6.700 15.974 27.282 -R5A HCD HCD H H 0 9.286 14.987 27.612 -R5A HBI1 HBI1 H H 0 8.699 16.356 28.152 -R5A HBG HBG H H 0 9.124 16.403 24.197 -R5A HCE HCE H H 0 10.340 16.714 26.471 -R5A HBH1 HBH1 H H 0 8.951 17.373 26.082 -R5A HBF HBF H H 0 10.499 14.660 23.564 -R5A HCH HCH H H 0 11.754 16.884 24.542 -R5A HBE1 HBE1 H H 0 11.793 16.261 23.086 -R5A HCI HCI H H 0 13.911 16.239 24.305 -R5A HBD1 HBD1 H H 0 13.521 14.875 23.596 -R5A HCJ HCJ H H 0 13.145 15.389 26.364 -R5A HBC1 HBC1 H H 0 14.250 14.470 25.796 -R5A HCK HCK H H 0 12.356 13.312 26.649 -R5A HBB1 HBB1 H H 0 12.781 12.877 25.227 +R5A RU RU RU RU 6.00 9.365 12.737 23.474 +R5A CM2 CM2 C CH3 0 3.792 -0.820 25.851 +R5A NNG NNG N NH0 0 3.439 -0.436 24.472 +R5A CM1 CM1 C CH3 0 2.372 -1.232 23.846 +R5A CNE CNE C CR6 0 4.075 0.622 23.802 +R5A CNF CNF C CR16 0 5.093 1.385 24.421 +R5A CNA CNA C CR6 0 5.732 2.437 23.763 +R5A CNB CNB C CR16 0 5.373 2.763 22.469 +R5A CNC CNC C CR16 0 4.388 2.041 21.839 +R5A CND CND C CR16 0 3.744 0.994 22.472 +R5A OL5 OL5 O O 0 6.733 3.271 24.231 +R5A CL4 CL4 C CH2 0 7.286 3.194 25.569 +R5A CL3 CL3 C CH2 0 7.376 4.600 26.102 +R5A CL2 CL2 C CH2 0 6.054 5.290 26.469 +R5A CL1 CL1 C CH2 0 6.006 6.821 26.466 +R5A CL0 CL0 C CH2 0 6.028 7.527 25.088 +R5A CAK CAK C CR66 0 11.098 9.276 25.120 +R5A CAJ CAJ C CR16 0 10.486 8.055 25.523 +R5A CAB CAB C CR66 0 10.283 10.323 24.659 +R5A CAC CAC C CR66 0 8.871 10.156 24.588 +R5A CAH CAH C CR66 0 8.279 8.944 24.977 +R5A CAI CAI C CR16 0 9.160 7.898 25.453 +R5A CAG CAG C CR6 0 6.801 8.837 24.878 +R5A CA0 CA0 C CR16 0 12.490 9.473 25.176 +R5A CAF CAF C CR16 0 6.086 9.989 24.514 +R5A CAE CAE C CR16 0 6.774 11.146 24.119 +R5A NAD NAD N NRD6 -1 8.103 11.213 24.117 +R5A NAA NAA N NRD6 -1 10.851 11.521 24.249 +R5A CAN CAN C CR16 0 12.177 11.671 24.284 +R5A CAM CAM C CR16 0 13.024 10.656 24.754 +R5A NCL NCL N NRD6 -1 9.397 11.863 21.573 +R5A CCK CCK C CH2 0 10.252 10.753 21.097 +R5A CCJ CCJ C CH2 0 9.406 9.664 20.468 +R5A CCI CCI C CR16 0 8.226 10.177 19.741 +R5A CCG CCG C CH1 0 8.511 12.518 20.541 +R5A CCH CCH C CR16 0 7.812 11.436 19.763 +R5A CCF CCF C CH1 0 7.737 13.738 21.120 +R5A CCE CCE C CH2 0 6.291 13.931 20.675 +R5A CCD CCD C CH2 0 5.618 15.180 21.285 +R5A CCC CCC C CH2 0 5.713 15.194 22.806 +R5A CCB CCB C CH2 0 7.119 14.960 23.293 +R5A NCA NCA N NRD6 -1 7.777 13.791 22.627 +R5A NBL NBL N NRD6 -1 9.285 13.800 25.292 +R5A CBK CBK C CH2 0 8.751 13.183 26.548 +R5A CBJ CBJ C CH2 0 8.464 14.205 27.617 +R5A CBI CBI C CH2 0 9.619 15.180 27.819 +R5A CBG CBG C CH1 0 10.470 14.716 25.447 +R5A CBH CBH C CH2 0 10.115 15.778 26.483 +R5A CBF CBF C CH1 0 11.067 15.202 24.074 +R5A CBE CBE C CH2 0 10.736 16.569 23.485 +R5A CBD CBD C CH2 0 11.451 16.850 22.134 +R5A CBC CBC C CH2 0 11.285 15.721 21.120 +R5A CBB CBB C CH2 0 11.532 14.366 21.727 +R5A NBA NBA N NRD6 -1 10.754 14.207 22.990 +R5A HM23 HM23 H H 0 3.260 -1.576 26.158 +R5A HM22 HM22 H H 0 3.632 -0.071 26.452 +R5A HM21 HM21 H H 0 4.731 -1.074 25.891 +R5A HM13 HM13 H H 0 2.030 -1.912 24.453 +R5A HM12 HM12 H H 0 2.718 -1.677 23.052 +R5A HM11 HM11 H H 0 1.633 -0.651 23.594 +R5A HNF HNF H H 0 5.342 1.173 25.297 +R5A HNB HNB H H 0 5.803 3.475 22.021 +R5A HNC HNC H H 0 4.147 2.264 20.957 +R5A HND HND H H 0 3.077 0.527 22.005 +R5A HL51 HL51 H H 0 8.182 2.790 25.536 +R5A HL52 HL52 H H 0 6.726 2.653 26.160 +R5A HL41 HL41 H H 0 7.833 5.139 25.424 +R5A HL42 HL42 H H 0 7.949 4.591 26.899 +R5A HL31 HL31 H H 0 5.795 4.987 27.366 +R5A HL32 HL32 H H 0 5.355 4.970 25.856 +R5A HL21 HL21 H H 0 6.763 7.152 26.997 +R5A HL22 HL22 H H 0 5.189 7.096 26.936 +R5A HL11 HL11 H H 0 5.092 7.674 24.819 +R5A HL12 HL12 H H 0 6.351 6.886 24.416 +R5A HAI HAI H H 0 11.022 7.351 25.836 +R5A HAJ HAJ H H 0 8.800 7.093 25.727 +R5A HAG HAG H H 0 13.050 8.794 25.503 +R5A HAM HAM H H 0 5.144 9.988 24.544 +R5A HAN HAN H H 0 6.275 11.897 23.852 +R5A HAE HAE H H 0 12.560 12.475 23.982 +R5A HAF HAF H H 0 13.952 10.790 24.777 +R5A HBB HBB H H 0 10.763 10.383 21.836 +R5A HCK1 HCK1 H H 0 10.887 11.100 20.438 +R5A HBC HBC H H 0 9.097 9.050 21.163 +R5A HCJ1 HCJ1 H H 0 9.952 9.148 19.843 +R5A HBD HBD H H 0 7.720 9.573 19.216 +R5A HCG HCG H H 0 9.132 12.892 19.867 +R5A HBE HBE H H 0 7.061 11.647 19.225 +R5A HCF HCF H H 0 8.230 14.548 20.839 +R5A HBH HBH H H 0 5.771 13.135 20.930 +R5A HCE1 HCE1 H H 0 6.269 14.003 19.694 +R5A HBI HBI H H 0 4.673 15.197 21.019 +R5A HCD1 HCD1 H H 0 6.046 15.986 20.923 +R5A HBJ HBJ H H 0 5.148 14.515 23.168 +R5A HCC1 HCC1 H H 0 5.413 16.038 23.136 +R5A HBK HBK H H 0 7.101 14.808 24.237 +R5A HCB1 HCB1 H H 0 7.646 15.741 23.129 +R5A HCB HCB H H 0 9.388 12.547 26.874 +R5A HBK1 HBK1 H H 0 7.945 12.713 26.341 +R5A HCC HCC H H 0 8.288 13.746 28.436 +R5A HBJ1 HBJ1 H H 0 7.678 14.688 27.373 +R5A HCD HCD H H 0 10.364 14.716 28.261 +R5A HBI1 HBI1 H H 0 9.329 15.909 28.408 +R5A HBG HBG H H 0 11.163 14.142 25.858 +R5A HCE HCE H H 0 10.910 16.334 26.653 +R5A HBH1 HBH1 H H 0 9.412 16.361 26.116 +R5A HBF HBF H H 0 12.051 15.170 24.178 +R5A HCH HCH H H 0 10.997 17.266 24.128 +R5A HBE1 HBE1 H H 0 9.763 16.631 23.354 +R5A HCI HCI H H 0 12.408 16.990 22.305 +R5A HBD1 HBD1 H H 0 11.093 17.680 21.752 +R5A HCJ HCJ H H 0 11.898 15.848 20.398 +R5A HBC1 HBC1 H H 0 10.399 15.739 20.764 +R5A HCK HCK H H 0 12.465 14.263 21.915 +R5A HBB1 HBB1 H H 0 11.285 13.687 21.101 loop_ _chem_comp_tree.comp_id @@ -287,22 +286,22 @@ R5A OL5 O(C[6a]C[6a]2)(CCHH) R5A CL4 C(OC[6a])(CCHH)(H)2 R5A CL3 C(CCHH)(CHHO)(H)2 R5A CL2 C(CCHH)2(H)2 -R5A CL1 C(CC[6a]HH)(CCHH)(H)2 -R5A CL0 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 -R5A CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} -R5A CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} -R5A CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} -R5A CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} -R5A CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -R5A CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} -R5A CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} -R5A CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -R5A CAF C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} -R5A CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} -R5A NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R5A NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R5A CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -R5A CAM C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R5A CL1 C(CC[6]HH)(CCHH)(H)2 +R5A CL0 C(C[6]C[6,6a]C[6])(CCHH)(H)2 +R5A CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R5A CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R5A CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R5A CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R5A CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R5A CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R5A CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R5A CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R5A CAF C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} +R5A CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R5A NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R5A NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R5A CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R5A CAM C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} R5A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} R5A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} R5A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} @@ -345,15 +344,15 @@ R5A HL31 H(CCCH) R5A HL32 H(CCCH) R5A HL21 H(CCCH) R5A HL22 H(CCCH) -R5A HL11 H(CC[6a]CH) -R5A HL12 H(CC[6a]CH) -R5A HAI H(C[6a]C[6a,6a]C[6a]) -R5A HAJ H(C[6a]C[6a,6a]C[6a]) -R5A HAG H(C[6a]C[6a,6a]C[6a]) -R5A HAM H(C[6a]C[6a]2) -R5A HAN H(C[6a]C[6a]N[6a]) -R5A HAE H(C[6a]C[6a]N[6a]) -R5A HAF H(C[6a]C[6a]2) +R5A HL11 H(CC[6]CH) +R5A HL12 H(CC[6]CH) +R5A HAI H(C[6a]C[6,6a]C[6a]) +R5A HAJ H(C[6a]C[6,6a]C[6a]) +R5A HAG H(C[6]C[6,6a]C[6]) +R5A HAM H(C[6]C[6]2) +R5A HAN H(C[6]C[6]N[6]) +R5A HAE H(C[6]C[6]N[6]) +R5A HAF H(C[6]C[6]2) R5A HBB H(C[6]C[6]N[6]H) R5A HCK1 H(C[6]C[6]N[6]H) R5A HBC H(C[6]C[6]2H) @@ -399,12 +398,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5A NAD RU SING n 2.07 0.06 2.07 0.06 -R5A NAA RU SING n 2.07 0.06 2.07 0.06 -R5A RU NCL SING n 2.07 0.06 2.07 0.06 -R5A RU NCA SING n 2.07 0.06 2.07 0.06 -R5A RU NBL SING n 2.07 0.06 2.07 0.06 -R5A RU NBA SING n 2.07 0.06 2.07 0.06 +R5A NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R5A NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R5A RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R5A RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R5A RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R5A RU NBA SINGLE n 2.07 0.06 2.07 0.06 R5A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 R5A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 R5A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 @@ -418,25 +417,25 @@ R5A CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 R5A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 R5A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 R5A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 -R5A CL2 CL1 SINGLE n 1.524 0.0119 1.524 0.0119 -R5A CL1 CL0 SINGLE n 1.527 0.0100 1.527 0.0100 -R5A CL0 CAG SINGLE n 1.510 0.0100 1.510 0.0100 -R5A CAK CAJ SINGLE y 1.430 0.0157 1.430 0.0157 -R5A CAK CAB SINGLE y 1.411 0.0106 1.411 0.0106 -R5A CAK CA0 DOUBLE y 1.402 0.0145 1.402 0.0145 -R5A CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 -R5A CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 -R5A CAB NAA SINGLE y 1.358 0.0123 1.358 0.0123 -R5A CAC CAH SINGLE y 1.413 0.0100 1.413 0.0100 -R5A CAC NAD SINGLE y 1.357 0.0117 1.357 0.0117 -R5A CAH CAI SINGLE y 1.434 0.0100 1.434 0.0100 -R5A CAH CAG DOUBLE y 1.437 0.0102 1.437 0.0102 -R5A CAG CAF SINGLE y 1.372 0.0129 1.372 0.0129 -R5A CA0 CAM SINGLE y 1.357 0.0130 1.357 0.0130 -R5A CAF CAE DOUBLE y 1.403 0.0100 1.403 0.0100 -R5A CAE NAD SINGLE y 1.325 0.0103 1.325 0.0103 -R5A NAA CAN SINGLE y 1.325 0.0104 1.325 0.0104 -R5A CAN CAM DOUBLE y 1.402 0.0103 1.402 0.0103 +R5A CL2 CL1 SINGLE n 1.525 0.0100 1.525 0.0100 +R5A CL1 CL0 SINGLE n 1.522 0.0200 1.522 0.0200 +R5A CL0 CAG SINGLE n 1.505 0.0170 1.505 0.0170 +R5A CAK CAJ SINGLE y 1.431 0.0129 1.431 0.0129 +R5A CAK CAB SINGLE y 1.404 0.0146 1.404 0.0146 +R5A CAK CA0 DOUBLE n 1.403 0.0133 1.403 0.0133 +R5A CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R5A CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R5A CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R5A CAC CAH SINGLE y 1.398 0.0113 1.398 0.0113 +R5A CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R5A CAH CAI SINGLE y 1.432 0.0169 1.432 0.0169 +R5A CAH CAG DOUBLE n 1.429 0.0200 1.429 0.0200 +R5A CAG CAF SINGLE n 1.388 0.0156 1.388 0.0156 +R5A CA0 CAM SINGLE n 1.360 0.0140 1.360 0.0140 +R5A CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R5A CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R5A NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R5A CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 R5A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 R5A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 R5A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 @@ -481,15 +480,15 @@ R5A CL2 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 R5A CL2 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 R5A CL1 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 R5A CL1 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 -R5A CL0 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 -R5A CL0 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 -R5A CAJ HAI SINGLE n 1.085 0.0150 0.942 0.0181 -R5A CAI HAJ SINGLE n 1.085 0.0150 0.937 0.0105 -R5A CA0 HAG SINGLE n 1.085 0.0150 0.941 0.0175 -R5A CAF HAM SINGLE n 1.085 0.0150 0.943 0.0169 -R5A CAE HAN SINGLE n 1.085 0.0150 0.948 0.0194 -R5A CAN HAE SINGLE n 1.085 0.0150 0.942 0.0200 -R5A CAM HAF SINGLE n 1.085 0.0150 0.941 0.0183 +R5A CL0 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R5A CL0 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 +R5A CAJ HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R5A CAI HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R5A CA0 HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R5A CAF HAM SINGLE n 1.085 0.0150 0.942 0.0100 +R5A CAE HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R5A CAN HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R5A CAM HAF SINGLE n 1.085 0.0150 0.938 0.0165 R5A CCK HBB SINGLE n 1.092 0.0100 0.977 0.0200 R5A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 R5A CCJ HBC SINGLE n 1.092 0.0100 0.977 0.0200 @@ -532,241 +531,253 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R5A NNG CM2 HM23 109.603 1.50 -R5A NNG CM2 HM22 109.603 1.50 -R5A NNG CM2 HM21 109.603 1.50 -R5A HM23 CM2 HM22 109.349 2.63 -R5A HM23 CM2 HM21 109.349 2.63 -R5A HM22 CM2 HM21 109.349 2.63 -R5A CM2 NNG CM1 117.772 3.00 -R5A CM2 NNG CNE 121.114 1.50 -R5A CM1 NNG CNE 121.114 1.50 -R5A NNG CM1 HM13 109.603 1.50 -R5A NNG CM1 HM12 109.603 1.50 -R5A NNG CM1 HM11 109.603 1.50 -R5A HM13 CM1 HM12 109.349 2.63 -R5A HM13 CM1 HM11 109.349 2.63 -R5A HM12 CM1 HM11 109.349 2.63 -R5A NNG CNE CNF 120.863 1.50 -R5A NNG CNE CND 121.345 1.50 -R5A CNF CNE CND 117.792 1.50 -R5A CNE CNF CNA 120.025 1.50 -R5A CNE CNF HNF 119.499 1.50 -R5A CNA CNF HNF 120.476 1.50 -R5A CNF CNA CNB 120.701 1.50 -R5A CNF CNA OL5 118.898 3.00 -R5A CNB CNA OL5 120.402 3.00 -R5A CNA CNB CNC 119.561 1.50 -R5A CNA CNB HNB 120.159 1.50 -R5A CNC CNB HNB 120.280 1.50 -R5A CNB CNC CND 121.431 1.50 -R5A CNB CNC HNC 119.241 1.50 -R5A CND CNC HNC 119.328 1.50 -R5A CNE CND CNC 120.490 1.50 -R5A CNE CND HND 119.529 1.50 -R5A CNC CND HND 119.981 1.50 -R5A CNA OL5 CL4 118.039 1.50 -R5A OL5 CL4 CL3 108.096 3.00 -R5A OL5 CL4 HL51 109.949 1.50 -R5A OL5 CL4 HL52 109.949 1.50 -R5A CL3 CL4 HL51 110.112 1.50 -R5A CL3 CL4 HL52 110.112 1.50 -R5A HL51 CL4 HL52 108.429 1.50 -R5A CL4 CL3 CL2 113.160 3.00 -R5A CL4 CL3 HL41 108.920 1.50 -R5A CL4 CL3 HL42 108.920 1.50 -R5A CL2 CL3 HL41 108.918 1.50 -R5A CL2 CL3 HL42 108.918 1.50 -R5A HL41 CL3 HL42 107.780 1.50 -R5A CL3 CL2 CL1 114.412 3.00 -R5A CL3 CL2 HL31 108.850 1.50 -R5A CL3 CL2 HL32 108.850 1.50 -R5A CL1 CL2 HL31 108.566 1.50 -R5A CL1 CL2 HL32 108.566 1.50 -R5A HL31 CL2 HL32 107.566 1.82 -R5A CL2 CL1 CL0 113.614 2.15 -R5A CL2 CL1 HL21 108.817 1.50 -R5A CL2 CL1 HL22 108.817 1.50 -R5A CL0 CL1 HL21 109.132 1.50 -R5A CL0 CL1 HL22 109.132 1.50 -R5A HL21 CL1 HL22 107.589 2.31 -R5A CL1 CL0 CAG 115.409 3.00 -R5A CL1 CL0 HL11 108.607 2.79 -R5A CL1 CL0 HL12 108.607 2.79 -R5A CAG CL0 HL11 108.183 3.00 -R5A CAG CL0 HL12 108.183 3.00 -R5A HL11 CL0 HL12 107.721 3.00 -R5A CAJ CAK CAB 119.706 1.50 -R5A CAJ CAK CA0 122.906 1.50 -R5A CAB CAK CA0 117.387 1.50 -R5A CAK CAJ CAI 121.208 1.50 -R5A CAK CAJ HAI 119.178 1.50 -R5A CAI CAJ HAI 119.614 1.50 -R5A CAK CAB CAC 119.209 1.50 -R5A CAK CAB NAA 122.294 1.50 -R5A CAC CAB NAA 118.497 1.50 -R5A CAB CAC CAH 118.949 1.50 -R5A CAB CAC NAD 119.108 1.50 -R5A CAH CAC NAD 121.943 1.50 -R5A CAC CAH CAI 119.521 1.50 -R5A CAC CAH CAG 118.730 1.93 -R5A CAI CAH CAG 121.748 1.50 -R5A CAJ CAI CAH 121.406 1.50 -R5A CAJ CAI HAJ 119.527 1.50 -R5A CAH CAI HAJ 119.067 1.50 -R5A CL0 CAG CAH 120.799 2.21 -R5A CL0 CAG CAF 120.540 3.00 -R5A CAH CAG CAF 118.661 1.50 -R5A CAK CA0 CAM 119.906 1.50 -R5A CAK CA0 HAG 119.879 1.50 -R5A CAM CA0 HAG 120.215 1.50 -R5A CAG CAF CAE 119.498 1.50 -R5A CAG CAF HAM 119.803 1.50 -R5A CAE CAF HAM 120.699 1.50 -R5A CAF CAE NAD 124.049 1.50 -R5A CAF CAE HAN 118.133 1.50 -R5A NAD CAE HAN 117.817 1.50 -R5A CAC NAD CAE 117.118 1.50 -R5A CAB NAA CAN 117.541 1.50 -R5A NAA CAN CAM 124.025 1.50 -R5A NAA CAN HAE 117.783 1.50 -R5A CAM CAN HAE 118.192 1.50 -R5A CA0 CAM CAN 118.847 1.50 -R5A CA0 CAM HAF 120.684 1.50 -R5A CAN CAM HAF 120.469 1.50 -R5A CCK NCL CCG 111.133 2.52 -R5A NCL CCK CCJ 109.396 1.50 -R5A NCL CCK HBB 108.644 3.00 -R5A NCL CCK HCK1 108.644 3.00 -R5A CCJ CCK HBB 109.822 1.50 -R5A CCJ CCK HCK1 109.822 1.50 -R5A HBB CCK HCK1 108.110 1.50 -R5A CCK CCJ CCI 110.905 3.00 -R5A CCK CCJ HBC 109.796 1.50 -R5A CCK CCJ HCJ1 109.796 1.50 -R5A CCI CCJ HBC 109.138 2.11 -R5A CCI CCJ HCJ1 109.138 2.11 -R5A HBC CCJ HCJ1 107.785 1.50 -R5A CCJ CCI CCH 122.775 3.00 -R5A CCJ CCI HBD 118.914 1.50 -R5A CCH CCI HBD 118.311 3.00 -R5A NCL CCG CCH 113.561 3.00 -R5A NCL CCG CCF 109.378 3.00 -R5A NCL CCG HCG 108.335 2.43 -R5A CCH CCG CCF 111.831 3.00 -R5A CCH CCG HCG 108.545 2.95 -R5A CCF CCG HCG 108.654 1.87 -R5A CCI CCH CCG 122.933 2.58 -R5A CCI CCH HBE 118.761 3.00 -R5A CCG CCH HBE 118.306 2.82 -R5A CCG CCF CCE 112.583 3.00 -R5A CCG CCF NCA 109.378 3.00 -R5A CCG CCF HCF 109.196 1.50 -R5A CCE CCF NCA 111.943 3.00 -R5A CCE CCF HCF 108.939 1.69 -R5A NCA CCF HCF 108.335 2.43 -R5A CCF CCE CCD 111.291 3.00 -R5A CCF CCE HBH 109.153 1.50 -R5A CCF CCE HCE1 109.153 1.50 -R5A CCD CCE HBH 109.626 1.50 -R5A CCD CCE HCE1 109.626 1.50 -R5A HBH CCE HCE1 108.240 1.50 -R5A CCE CCD CCC 111.225 1.74 -R5A CCE CCD HBI 109.323 1.50 -R5A CCE CCD HCD1 109.323 1.50 -R5A CCC CCD HBI 109.593 1.50 -R5A CCC CCD HCD1 109.593 1.50 -R5A HBI CCD HCD1 108.037 1.50 -R5A CCD CCC CCB 110.773 2.04 -R5A CCD CCC HBJ 109.441 1.50 -R5A CCD CCC HCC1 109.441 1.50 -R5A CCB CCC HBJ 108.527 1.50 -R5A CCB CCC HCC1 108.527 1.50 -R5A HBJ CCC HCC1 107.996 1.76 -R5A CCC CCB NCA 111.177 1.81 -R5A CCC CCB HBK 109.642 1.50 -R5A CCC CCB HCB1 109.642 1.50 -R5A NCA CCB HBK 108.644 3.00 -R5A NCA CCB HCB1 108.644 3.00 -R5A HBK CCB HCB1 108.110 1.50 -R5A CCF NCA CCB 111.133 2.52 -R5A CBK NBL CBG 111.133 2.52 -R5A NBL CBK CBJ 111.177 1.81 -R5A NBL CBK HCB 108.644 3.00 -R5A NBL CBK HBK1 108.644 3.00 -R5A CBJ CBK HCB 109.642 1.50 -R5A CBJ CBK HBK1 109.642 1.50 -R5A HCB CBK HBK1 108.110 1.50 -R5A CBK CBJ CBI 110.773 2.04 -R5A CBK CBJ HCC 108.527 1.50 -R5A CBK CBJ HBJ1 108.527 1.50 -R5A CBI CBJ HCC 109.441 1.50 -R5A CBI CBJ HBJ1 109.441 1.50 -R5A HCC CBJ HBJ1 107.996 1.76 -R5A CBJ CBI CBH 111.225 1.74 -R5A CBJ CBI HCD 109.593 1.50 -R5A CBJ CBI HBI1 109.593 1.50 -R5A CBH CBI HCD 109.323 1.50 -R5A CBH CBI HBI1 109.323 1.50 -R5A HCD CBI HBI1 108.037 1.50 -R5A NBL CBG CBH 111.943 3.00 -R5A NBL CBG CBF 109.378 3.00 -R5A NBL CBG HBG 108.335 2.43 -R5A CBH CBG CBF 112.583 3.00 -R5A CBH CBG HBG 108.939 1.69 -R5A CBF CBG HBG 109.106 1.60 -R5A CBI CBH CBG 111.291 3.00 -R5A CBI CBH HCE 109.626 1.50 -R5A CBI CBH HBH1 109.626 1.50 -R5A CBG CBH HCE 109.153 1.50 -R5A CBG CBH HBH1 109.153 1.50 -R5A HCE CBH HBH1 108.240 1.50 -R5A CBG CBF CBE 112.583 3.00 -R5A CBG CBF NBA 109.378 3.00 -R5A CBG CBF HBF 109.106 1.60 -R5A CBE CBF NBA 111.943 3.00 -R5A CBE CBF HBF 108.939 1.69 -R5A NBA CBF HBF 108.335 2.43 -R5A CBF CBE CBD 111.291 3.00 -R5A CBF CBE HCH 109.153 1.50 -R5A CBF CBE HBE1 109.153 1.50 -R5A CBD CBE HCH 109.626 1.50 -R5A CBD CBE HBE1 109.626 1.50 -R5A HCH CBE HBE1 108.240 1.50 -R5A CBE CBD CBC 111.225 1.74 -R5A CBE CBD HCI 109.323 1.50 -R5A CBE CBD HBD1 109.323 1.50 -R5A CBC CBD HCI 109.593 1.50 -R5A CBC CBD HBD1 109.593 1.50 -R5A HCI CBD HBD1 108.037 1.50 -R5A CBD CBC CBB 110.773 2.04 -R5A CBD CBC HCJ 109.441 1.50 -R5A CBD CBC HBC1 109.441 1.50 -R5A CBB CBC HCJ 108.527 1.50 -R5A CBB CBC HBC1 108.527 1.50 -R5A HCJ CBC HBC1 107.996 1.76 -R5A CBC CBB NBA 111.177 1.81 -R5A CBC CBB HCK 109.642 1.50 -R5A CBC CBB HBB1 109.642 1.50 -R5A NBA CBB HCK 108.644 3.00 -R5A NBA CBB HBB1 108.644 3.00 -R5A HCK CBB HBB1 108.110 1.50 -R5A CBF NBA CBB 111.133 2.52 -R5A NAD RU NAA 90.003 2.689 -R5A NAD RU NCL 180.0 3.121 -R5A NAD RU NBL 90.003 2.689 -R5A NAD RU NBA 90.003 2.689 -R5A NAD RU NCA 90.003 2.689 -R5A NAA RU NCL 90.003 2.689 -R5A NAA RU NBL 180.0 3.121 -R5A NAA RU NBA 90.003 2.689 -R5A NAA RU NCA 90.003 2.689 -R5A NCL RU NBL 90.003 2.689 -R5A NCL RU NBA 90.003 2.689 -R5A NCL RU NCA 90.003 2.689 -R5A NBL RU NBA 90.003 2.689 -R5A NBL RU NCA 90.003 2.689 -R5A NBA RU NCA 180.0 3.121 +R5A RU NAD CAC 120.7070 5.0 +R5A RU NAD CAE 120.7070 5.0 +R5A RU NAA CAB 120.8630 5.0 +R5A RU NAA CAN 120.8630 5.0 +R5A RU NCL CCK 109.47 5.0 +R5A RU NCL CCG 109.47 5.0 +R5A RU NCA CCF 109.47 5.0 +R5A RU NCA CCB 109.47 5.0 +R5A RU NBL CBK 109.47 5.0 +R5A RU NBL CBG 109.47 5.0 +R5A RU NBA CBF 109.47 5.0 +R5A RU NBA CBB 109.47 5.0 +R5A NNG CM2 HM23 109.603 1.50 +R5A NNG CM2 HM22 109.603 1.50 +R5A NNG CM2 HM21 109.603 1.50 +R5A HM23 CM2 HM22 109.349 2.63 +R5A HM23 CM2 HM21 109.349 2.63 +R5A HM22 CM2 HM21 109.349 2.63 +R5A CM2 NNG CM1 117.772 3.00 +R5A CM2 NNG CNE 121.114 1.50 +R5A CM1 NNG CNE 121.114 1.50 +R5A NNG CM1 HM13 109.603 1.50 +R5A NNG CM1 HM12 109.603 1.50 +R5A NNG CM1 HM11 109.603 1.50 +R5A HM13 CM1 HM12 109.349 2.63 +R5A HM13 CM1 HM11 109.349 2.63 +R5A HM12 CM1 HM11 109.349 2.63 +R5A NNG CNE CNF 120.863 1.50 +R5A NNG CNE CND 121.345 1.50 +R5A CNF CNE CND 117.792 1.50 +R5A CNE CNF CNA 120.025 1.50 +R5A CNE CNF HNF 119.499 1.50 +R5A CNA CNF HNF 120.476 1.50 +R5A CNF CNA CNB 120.701 1.50 +R5A CNF CNA OL5 118.898 3.00 +R5A CNB CNA OL5 120.402 3.00 +R5A CNA CNB CNC 119.561 1.50 +R5A CNA CNB HNB 120.159 1.50 +R5A CNC CNB HNB 120.280 1.50 +R5A CNB CNC CND 121.431 1.50 +R5A CNB CNC HNC 119.241 1.50 +R5A CND CNC HNC 119.328 1.50 +R5A CNE CND CNC 120.490 1.50 +R5A CNE CND HND 119.529 1.50 +R5A CNC CND HND 119.981 1.50 +R5A CNA OL5 CL4 118.039 1.50 +R5A OL5 CL4 CL3 108.096 3.00 +R5A OL5 CL4 HL51 109.949 1.50 +R5A OL5 CL4 HL52 109.949 1.50 +R5A CL3 CL4 HL51 110.112 1.50 +R5A CL3 CL4 HL52 110.112 1.50 +R5A HL51 CL4 HL52 108.429 1.50 +R5A CL4 CL3 CL2 113.160 3.00 +R5A CL4 CL3 HL41 108.920 1.50 +R5A CL4 CL3 HL42 108.920 1.50 +R5A CL2 CL3 HL41 108.918 1.50 +R5A CL2 CL3 HL42 108.918 1.50 +R5A HL41 CL3 HL42 107.780 1.50 +R5A CL3 CL2 CL1 114.412 3.00 +R5A CL3 CL2 HL31 108.850 1.50 +R5A CL3 CL2 HL32 108.850 1.50 +R5A CL1 CL2 HL31 108.457 1.50 +R5A CL1 CL2 HL32 108.457 1.50 +R5A HL31 CL2 HL32 107.566 1.82 +R5A CL2 CL1 CL0 114.825 3.00 +R5A CL2 CL1 HL21 108.552 1.50 +R5A CL2 CL1 HL22 108.552 1.50 +R5A CL0 CL1 HL21 108.800 1.50 +R5A CL0 CL1 HL22 108.800 1.50 +R5A HL21 CL1 HL22 107.600 1.65 +R5A CL1 CL0 CAG 113.907 3.00 +R5A CL1 CL0 HL11 108.780 1.50 +R5A CL1 CL0 HL12 108.780 1.50 +R5A CAG CL0 HL11 108.837 1.50 +R5A CAG CL0 HL12 108.837 1.50 +R5A HL11 CL0 HL12 107.681 2.99 +R5A CAJ CAK CAB 118.845 1.90 +R5A CAJ CAK CA0 121.762 1.50 +R5A CAB CAK CA0 119.392 3.00 +R5A CAK CAJ CAI 120.873 1.50 +R5A CAK CAJ HAI 119.451 1.50 +R5A CAI CAJ HAI 119.676 1.50 +R5A CAK CAB CAC 119.919 1.50 +R5A CAK CAB NAA 120.938 1.50 +R5A CAC CAB NAA 119.143 1.50 +R5A CAB CAC CAH 119.919 1.50 +R5A CAB CAC NAD 118.831 1.50 +R5A CAH CAC NAD 121.249 1.50 +R5A CAC CAH CAI 118.845 1.90 +R5A CAC CAH CAG 119.586 1.84 +R5A CAI CAH CAG 121.569 1.59 +R5A CAJ CAI CAH 121.597 1.50 +R5A CAJ CAI HAJ 119.472 1.50 +R5A CAH CAI HAJ 118.931 1.50 +R5A CL0 CAG CAH 119.375 1.71 +R5A CL0 CAG CAF 121.901 3.00 +R5A CAH CAG CAF 118.724 1.50 +R5A CAK CA0 CAM 119.673 1.50 +R5A CAK CA0 HAG 120.113 1.50 +R5A CAM CA0 HAG 120.214 1.50 +R5A CAG CAF CAE 120.051 2.73 +R5A CAG CAF HAM 119.613 1.50 +R5A CAE CAF HAM 120.336 1.50 +R5A CAF CAE NAD 121.804 3.00 +R5A CAF CAE HAN 118.922 1.50 +R5A NAD CAE HAN 119.274 1.50 +R5A CAC NAD CAE 118.586 1.84 +R5A CAB NAA CAN 118.274 1.84 +R5A NAA CAN CAM 121.492 3.00 +R5A NAA CAN HAE 119.430 1.50 +R5A CAM CAN HAE 119.078 1.50 +R5A CA0 CAM CAN 120.231 3.00 +R5A CA0 CAM HAF 119.970 1.50 +R5A CAN CAM HAF 119.799 1.50 +R5A CCK NCL CCG 111.133 2.52 +R5A NCL CCK CCJ 109.396 1.50 +R5A NCL CCK HBB 108.644 3.00 +R5A NCL CCK HCK1 108.644 3.00 +R5A CCJ CCK HBB 109.822 1.50 +R5A CCJ CCK HCK1 109.822 1.50 +R5A HBB CCK HCK1 108.110 1.50 +R5A CCK CCJ CCI 110.905 3.00 +R5A CCK CCJ HBC 109.796 1.50 +R5A CCK CCJ HCJ1 109.796 1.50 +R5A CCI CCJ HBC 109.138 2.11 +R5A CCI CCJ HCJ1 109.138 2.11 +R5A HBC CCJ HCJ1 107.785 1.50 +R5A CCJ CCI CCH 122.775 3.00 +R5A CCJ CCI HBD 118.914 1.50 +R5A CCH CCI HBD 118.311 3.00 +R5A NCL CCG CCH 113.561 3.00 +R5A NCL CCG CCF 109.378 3.00 +R5A NCL CCG HCG 108.335 2.43 +R5A CCH CCG CCF 111.831 3.00 +R5A CCH CCG HCG 108.545 2.95 +R5A CCF CCG HCG 108.654 1.87 +R5A CCI CCH CCG 122.933 2.58 +R5A CCI CCH HBE 118.761 3.00 +R5A CCG CCH HBE 118.306 2.82 +R5A CCG CCF CCE 112.583 3.00 +R5A CCG CCF NCA 109.378 3.00 +R5A CCG CCF HCF 109.196 1.50 +R5A CCE CCF NCA 111.943 3.00 +R5A CCE CCF HCF 108.939 1.69 +R5A NCA CCF HCF 108.335 2.43 +R5A CCF CCE CCD 111.291 3.00 +R5A CCF CCE HBH 109.153 1.50 +R5A CCF CCE HCE1 109.153 1.50 +R5A CCD CCE HBH 109.626 1.50 +R5A CCD CCE HCE1 109.626 1.50 +R5A HBH CCE HCE1 108.240 1.50 +R5A CCE CCD CCC 111.225 1.74 +R5A CCE CCD HBI 109.323 1.50 +R5A CCE CCD HCD1 109.323 1.50 +R5A CCC CCD HBI 109.593 1.50 +R5A CCC CCD HCD1 109.593 1.50 +R5A HBI CCD HCD1 108.037 1.50 +R5A CCD CCC CCB 110.773 2.04 +R5A CCD CCC HBJ 109.441 1.50 +R5A CCD CCC HCC1 109.441 1.50 +R5A CCB CCC HBJ 108.527 1.50 +R5A CCB CCC HCC1 108.527 1.50 +R5A HBJ CCC HCC1 107.996 1.76 +R5A CCC CCB NCA 111.177 1.81 +R5A CCC CCB HBK 109.642 1.50 +R5A CCC CCB HCB1 109.642 1.50 +R5A NCA CCB HBK 108.644 3.00 +R5A NCA CCB HCB1 108.644 3.00 +R5A HBK CCB HCB1 108.110 1.50 +R5A CCF NCA CCB 111.133 2.52 +R5A CBK NBL CBG 111.133 2.52 +R5A NBL CBK CBJ 111.177 1.81 +R5A NBL CBK HCB 108.644 3.00 +R5A NBL CBK HBK1 108.644 3.00 +R5A CBJ CBK HCB 109.642 1.50 +R5A CBJ CBK HBK1 109.642 1.50 +R5A HCB CBK HBK1 108.110 1.50 +R5A CBK CBJ CBI 110.773 2.04 +R5A CBK CBJ HCC 108.527 1.50 +R5A CBK CBJ HBJ1 108.527 1.50 +R5A CBI CBJ HCC 109.441 1.50 +R5A CBI CBJ HBJ1 109.441 1.50 +R5A HCC CBJ HBJ1 107.996 1.76 +R5A CBJ CBI CBH 111.225 1.74 +R5A CBJ CBI HCD 109.593 1.50 +R5A CBJ CBI HBI1 109.593 1.50 +R5A CBH CBI HCD 109.323 1.50 +R5A CBH CBI HBI1 109.323 1.50 +R5A HCD CBI HBI1 108.037 1.50 +R5A NBL CBG CBH 111.943 3.00 +R5A NBL CBG CBF 109.378 3.00 +R5A NBL CBG HBG 108.335 2.43 +R5A CBH CBG CBF 112.583 3.00 +R5A CBH CBG HBG 108.939 1.69 +R5A CBF CBG HBG 109.106 1.60 +R5A CBI CBH CBG 111.291 3.00 +R5A CBI CBH HCE 109.626 1.50 +R5A CBI CBH HBH1 109.626 1.50 +R5A CBG CBH HCE 109.153 1.50 +R5A CBG CBH HBH1 109.153 1.50 +R5A HCE CBH HBH1 108.240 1.50 +R5A CBG CBF CBE 112.583 3.00 +R5A CBG CBF NBA 109.378 3.00 +R5A CBG CBF HBF 109.106 1.60 +R5A CBE CBF NBA 111.943 3.00 +R5A CBE CBF HBF 108.939 1.69 +R5A NBA CBF HBF 108.335 2.43 +R5A CBF CBE CBD 111.291 3.00 +R5A CBF CBE HCH 109.153 1.50 +R5A CBF CBE HBE1 109.153 1.50 +R5A CBD CBE HCH 109.626 1.50 +R5A CBD CBE HBE1 109.626 1.50 +R5A HCH CBE HBE1 108.240 1.50 +R5A CBE CBD CBC 111.225 1.74 +R5A CBE CBD HCI 109.323 1.50 +R5A CBE CBD HBD1 109.323 1.50 +R5A CBC CBD HCI 109.593 1.50 +R5A CBC CBD HBD1 109.593 1.50 +R5A HCI CBD HBD1 108.037 1.50 +R5A CBD CBC CBB 110.773 2.04 +R5A CBD CBC HCJ 109.441 1.50 +R5A CBD CBC HBC1 109.441 1.50 +R5A CBB CBC HCJ 108.527 1.50 +R5A CBB CBC HBC1 108.527 1.50 +R5A HCJ CBC HBC1 107.996 1.76 +R5A CBC CBB NBA 111.177 1.81 +R5A CBC CBB HCK 109.642 1.50 +R5A CBC CBB HBB1 109.642 1.50 +R5A NBA CBB HCK 108.644 3.00 +R5A NBA CBB HBB1 108.644 3.00 +R5A HCK CBB HBB1 108.110 1.50 +R5A CBF NBA CBB 111.133 2.52 +R5A NAD RU NAA 90.0 2.69 +R5A NAD RU NCL 90.0 2.69 +R5A NAD RU NCA 90.0 2.69 +R5A NAD RU NBL 90.0 2.69 +R5A NAD RU NBA 180.0 3.12 +R5A NAA RU NCL 90.0 2.69 +R5A NAA RU NCA 180.0 3.12 +R5A NAA RU NBL 90.0 2.69 +R5A NAA RU NBA 90.0 2.69 +R5A NCL RU NCA 90.0 2.69 +R5A NCL RU NBL 180.0 3.12 +R5A NCL RU NBA 90.0 2.69 +R5A NCA RU NBL 90.0 2.69 +R5A NCA RU NBA 90.0 2.69 +R5A NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -778,84 +789,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R5A sp2_sp3_25 CM1 NNG CM2 HM23 0.000 20.0 6 -R5A sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 -R5A sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 -R5A sp3_sp3_139 CL0 CL1 CL2 CL3 180.000 10.0 3 -R5A sp3_sp3_148 CAG CL0 CL1 CL2 180.000 10.0 3 -R5A sp2_sp3_38 CAH CAG CL0 CL1 -90.000 20.0 6 -R5A const_17 CAI CAJ CAK CAB 0.000 0.0 1 -R5A const_20 HAI CAJ CAK CA0 0.000 0.0 1 -R5A const_sp2_sp2_1 CAC CAB CAK CAJ 0.000 0.0 1 -R5A const_sp2_sp2_4 NAA CAB CAK CA0 0.000 0.0 1 -R5A const_85 CAM CA0 CAK CAB 0.000 0.0 1 -R5A const_88 HAG CA0 CAK CAJ 0.000 0.0 1 -R5A const_21 CAH CAI CAJ CAK 0.000 0.0 1 -R5A const_24 HAJ CAI CAJ HAI 0.000 0.0 1 -R5A const_33 CAK CAB CAC CAH 0.000 0.0 1 -R5A const_36 NAA CAB CAC NAD 0.000 0.0 1 -R5A const_sp2_sp2_5 CAK CAB NAA CAN 0.000 0.0 1 -R5A const_29 CAB CAC CAH CAI 0.000 0.0 1 -R5A const_32 NAD CAC CAH CAG 0.000 0.0 1 -R5A const_89 CAH CAC NAD CAE 0.000 0.0 1 -R5A const_25 CAC CAH CAI CAJ 0.000 0.0 1 -R5A const_28 CAG CAH CAI HAJ 0.000 0.0 1 -R5A const_37 CAF CAG CAH CAC 0.000 0.0 1 -R5A const_40 CL0 CAG CAH CAI 0.000 0.0 1 -R5A sp2_sp3_31 CM2 NNG CM1 HM13 0.000 20.0 6 -R5A sp2_sp2_75 CNF CNE NNG CM2 180.000 5.0 2 -R5A sp2_sp2_78 CND CNE NNG CM1 180.000 5.0 2 -R5A const_41 CAE CAF CAG CAH 0.000 0.0 1 -R5A const_44 HAM CAF CAG CL0 0.000 0.0 1 -R5A const_13 CAK CA0 CAM CAN 0.000 0.0 1 -R5A const_16 HAG CA0 CAM HAF 0.000 0.0 1 -R5A const_45 NAD CAE CAF CAG 0.000 0.0 1 -R5A const_48 HAN CAE CAF HAM 0.000 0.0 1 -R5A const_49 CAF CAE NAD CAC 0.000 0.0 1 -R5A const_sp2_sp2_7 CAM CAN NAA CAB 0.000 0.0 1 -R5A const_sp2_sp2_9 CA0 CAM CAN NAA 0.000 0.0 1 -R5A const_12 HAF CAM CAN HAE 0.000 0.0 1 -R5A sp2_sp3_10 CCG NCL CCK CCJ 0.000 20.0 6 -R5A sp2_sp3_43 CCK NCL CCG CCH 0.000 20.0 6 -R5A sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 -R5A sp2_sp3_13 CCH CCI CCJ CCK 0.000 20.0 6 -R5A sp2_sp2_51 CCG CCH CCI CCJ 0.000 5.0 1 -R5A sp2_sp2_54 HBE CCH CCI HBD 0.000 5.0 1 -R5A sp2_sp3_19 CCI CCH CCG NCL 0.000 20.0 6 -R5A sp3_sp3_157 CCE CCF CCG NCL 180.000 10.0 3 -R5A sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 -R5A sp2_sp3_47 CCB NCA CCF CCG 120.000 20.0 6 -R5A sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 -R5A sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 -R5A sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 -R5A sp2_sp3_7 CCF NCA CCB CCC 0.000 20.0 6 -R5A const_55 CND CNE CNF CNA 0.000 0.0 1 -R5A const_58 NNG CNE CNF HNF 0.000 0.0 1 -R5A const_79 CNC CND CNE CNF 0.000 0.0 1 -R5A const_82 HND CND CNE NNG 0.000 0.0 1 -R5A sp2_sp3_4 CBG NBL CBK CBJ 0.000 20.0 6 -R5A sp2_sp3_49 CBK NBL CBG CBH 0.000 20.0 6 -R5A sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 -R5A sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 -R5A sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 -R5A sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 -R5A sp3_sp3_166 CBE CBF CBG NBL 180.000 10.0 3 -R5A sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 -R5A sp2_sp3_53 CBB NBA CBF CBG 120.000 20.0 6 -R5A sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 -R5A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 -R5A const_59 CNB CNA CNF CNE 0.000 0.0 1 -R5A const_62 OL5 CNA CNF HNF 0.000 0.0 1 -R5A sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 -R5A sp2_sp3_1 CBF NBA CBB CBC 0.000 20.0 6 -R5A const_63 CNF CNA CNB CNC 0.000 0.0 1 -R5A const_66 OL5 CNA CNB HNB 0.000 0.0 1 -R5A sp2_sp2_83 CNF CNA OL5 CL4 180.000 5.0 2 -R5A const_67 CNA CNB CNC CND 0.000 0.0 1 -R5A const_70 HNB CNB CNC HNC 0.000 0.0 1 -R5A const_71 CNB CNC CND CNE 0.000 0.0 1 -R5A const_74 HNC CNC CND HND 0.000 0.0 1 -R5A sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 +R5A sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R5A sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R5A sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R5A sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R5A sp3_sp3_4 CAG CL0 CL1 CL2 180.000 10.0 3 +R5A sp2_sp3_2 CAH CAG CL0 CL1 -90.000 20.0 6 +R5A const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R5A const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R5A sp2_sp2_1 CAM CA0 CAK CAJ 180.000 5.0 1 +R5A const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R5A const_3 CAK CAB CAC CAH 0.000 0.0 1 +R5A sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R5A const_4 CAB CAC CAH CAI 0.000 0.0 1 +R5A sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R5A const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R5A sp2_sp2_4 CL0 CAG CAH CAC 180.000 5.0 1 +R5A sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R5A sp2_sp2_5 CNF CNE NNG CM2 180.000 5.0 2 +R5A sp2_sp2_6 CAE CAF CAG CL0 180.000 5.0 1 +R5A sp2_sp2_7 CAK CA0 CAM CAN 0.000 5.0 1 +R5A sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R5A sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R5A sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R5A sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R5A sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R5A sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R5A sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R5A sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R5A sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R5A sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R5A sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R5A sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R5A sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R5A sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R5A sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R5A sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R5A sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R5A const_6 NNG CNE CNF CNA 180.000 0.0 1 +R5A const_7 CNC CND CNE NNG 180.000 0.0 1 +R5A sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R5A sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R5A sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R5A sp3_sp3_12 CBH CBI CBJ CBK 60.000 10.0 3 +R5A sp3_sp3_13 CBG CBH CBI CBJ -60.000 10.0 3 +R5A sp3_sp3_14 NBL CBG CBH CBI 60.000 10.0 3 +R5A sp3_sp3_15 CBE CBF CBG NBL 180.000 10.0 3 +R5A sp3_sp3_16 CBD CBE CBF CBG 180.000 10.0 3 +R5A sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R5A sp3_sp3_17 CBC CBD CBE CBF -60.000 10.0 3 +R5A sp3_sp3_18 CBB CBC CBD CBE 60.000 10.0 3 +R5A const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R5A sp3_sp3_19 NBA CBB CBC CBD -60.000 10.0 3 +R5A sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R5A const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R5A sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R5A const_10 CNA CNB CNC CND 0.000 0.0 1 +R5A const_11 CNB CNC CND CNE 0.000 0.0 1 +R5A sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -867,72 +858,82 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign R5A chir_1 CCG NCL CCF CCH positive R5A chir_2 CCF NCA CCG CCE negative -R5A chir_3 CBG NBL CBF CBH positive -R5A chir_4 CBF NBA CBG CBE negative +R5A chir_3 CBG NBL CBF CBH negative +R5A chir_4 CBF NBA CBG CBE positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R5A plan-1 CA0 0.020 -R5A plan-1 CAB 0.020 -R5A plan-1 CAC 0.020 -R5A plan-1 CAG 0.020 -R5A plan-1 CAH 0.020 -R5A plan-1 CAI 0.020 -R5A plan-1 CAJ 0.020 -R5A plan-1 CAK 0.020 -R5A plan-1 HAI 0.020 -R5A plan-1 HAJ 0.020 -R5A plan-1 NAA 0.020 -R5A plan-1 NAD 0.020 -R5A plan-2 CA0 0.020 -R5A plan-2 CAB 0.020 -R5A plan-2 CAC 0.020 -R5A plan-2 CAJ 0.020 -R5A plan-2 CAK 0.020 -R5A plan-2 CAM 0.020 -R5A plan-2 CAN 0.020 -R5A plan-2 HAE 0.020 -R5A plan-2 HAF 0.020 -R5A plan-2 HAG 0.020 -R5A plan-2 NAA 0.020 -R5A plan-3 CAB 0.020 -R5A plan-3 CAC 0.020 -R5A plan-3 CAE 0.020 -R5A plan-3 CAF 0.020 -R5A plan-3 CAG 0.020 -R5A plan-3 CAH 0.020 -R5A plan-3 CAI 0.020 -R5A plan-3 CL0 0.020 -R5A plan-3 HAM 0.020 -R5A plan-3 HAN 0.020 -R5A plan-3 NAD 0.020 -R5A plan-4 CNA 0.020 -R5A plan-4 CNB 0.020 -R5A plan-4 CNC 0.020 -R5A plan-4 CND 0.020 -R5A plan-4 CNE 0.020 -R5A plan-4 CNF 0.020 -R5A plan-4 HNB 0.020 -R5A plan-4 HNC 0.020 -R5A plan-4 HND 0.020 -R5A plan-4 HNF 0.020 -R5A plan-4 NNG 0.020 -R5A plan-4 OL5 0.020 -R5A plan-5 CM1 0.020 -R5A plan-5 CM2 0.020 -R5A plan-5 CNE 0.020 -R5A plan-5 NNG 0.020 -R5A plan-6 CCH 0.020 -R5A plan-6 CCI 0.020 -R5A plan-6 CCJ 0.020 -R5A plan-6 HBD 0.020 -R5A plan-7 CCG 0.020 -R5A plan-7 CCH 0.020 -R5A plan-7 CCI 0.020 -R5A plan-7 HBE 0.020 +R5A plan-12 RU 0.060 +R5A plan-12 NAD 0.060 +R5A plan-12 CAC 0.060 +R5A plan-12 CAE 0.060 +R5A plan-13 RU 0.060 +R5A plan-13 NAA 0.060 +R5A plan-13 CAB 0.060 +R5A plan-13 CAN 0.060 +R5A plan-1 CA0 0.020 +R5A plan-1 CAB 0.020 +R5A plan-1 CAC 0.020 +R5A plan-1 CAG 0.020 +R5A plan-1 CAH 0.020 +R5A plan-1 CAI 0.020 +R5A plan-1 CAJ 0.020 +R5A plan-1 CAK 0.020 +R5A plan-1 HAI 0.020 +R5A plan-1 HAJ 0.020 +R5A plan-1 NAA 0.020 +R5A plan-1 NAD 0.020 +R5A plan-2 CNA 0.020 +R5A plan-2 CNB 0.020 +R5A plan-2 CNC 0.020 +R5A plan-2 CND 0.020 +R5A plan-2 CNE 0.020 +R5A plan-2 CNF 0.020 +R5A plan-2 HNB 0.020 +R5A plan-2 HNC 0.020 +R5A plan-2 HND 0.020 +R5A plan-2 HNF 0.020 +R5A plan-2 NNG 0.020 +R5A plan-2 OL5 0.020 +R5A plan-3 CM1 0.020 +R5A plan-3 CM2 0.020 +R5A plan-3 CNE 0.020 +R5A plan-3 NNG 0.020 +R5A plan-4 CAF 0.020 +R5A plan-4 CAG 0.020 +R5A plan-4 CAH 0.020 +R5A plan-4 CL0 0.020 +R5A plan-5 CA0 0.020 +R5A plan-5 CAK 0.020 +R5A plan-5 CAM 0.020 +R5A plan-5 HAG 0.020 +R5A plan-6 CAE 0.020 +R5A plan-6 CAF 0.020 +R5A plan-6 CAG 0.020 +R5A plan-6 HAM 0.020 +R5A plan-7 CAE 0.020 +R5A plan-7 CAF 0.020 +R5A plan-7 HAN 0.020 +R5A plan-7 NAD 0.020 +R5A plan-8 CAM 0.020 +R5A plan-8 CAN 0.020 +R5A plan-8 HAE 0.020 +R5A plan-8 NAA 0.020 +R5A plan-9 CA0 0.020 +R5A plan-9 CAM 0.020 +R5A plan-9 CAN 0.020 +R5A plan-9 HAF 0.020 +R5A plan-10 CCH 0.020 +R5A plan-10 CCI 0.020 +R5A plan-10 CCJ 0.020 +R5A plan-10 HBD 0.020 +R5A plan-11 CCG 0.020 +R5A plan-11 CCH 0.020 +R5A plan-11 CCI 0.020 +R5A plan-11 HBE 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -945,18 +946,18 @@ R5A ring-1 CAB YES R5A ring-1 CAC YES R5A ring-1 CAH YES R5A ring-1 CAI YES -R5A ring-2 CAK YES -R5A ring-2 CAB YES -R5A ring-2 CA0 YES -R5A ring-2 NAA YES -R5A ring-2 CAN YES -R5A ring-2 CAM YES -R5A ring-3 CAC YES -R5A ring-3 CAH YES -R5A ring-3 CAG YES -R5A ring-3 CAF YES -R5A ring-3 CAE YES -R5A ring-3 NAD YES +R5A ring-2 CAK NO +R5A ring-2 CAB NO +R5A ring-2 CA0 NO +R5A ring-2 NAA NO +R5A ring-2 CAN NO +R5A ring-2 CAM NO +R5A ring-3 CAC NO +R5A ring-3 CAH NO +R5A ring-3 CAG NO +R5A ring-3 CAF NO +R5A ring-3 CAE NO +R5A ring-3 NAD NO R5A ring-4 NCL NO R5A ring-4 CCK NO R5A ring-4 CCJ NO @@ -993,14 +994,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R5A acedrg 290 "dictionary generator" -R5A acedrg_database 12 "data source" -R5A rdkit 2019.09.1 "Chemoinformatics tool" -R5A servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R5A servalcat 0.4.62 'optimization tool' +R5A acedrg 311 'dictionary generator' +R5A 'acedrg_database' 12 'data source' +R5A rdkit 2019.09.1 'Chemoinformatics tool' +R5A servalcat 0.4.93 'optimization tool' +R5A metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R5B.cif b/r/R5B.cif index 25604acc6a..f06407a8bb 100644 --- a/r/R5B.cif +++ b/r/R5B.cif @@ -20,121 +20,121 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5B RU RU RU RU 6.00 12.639 13.204 24.221 -R5B CM2 CM2 C CH3 0 5.015 -0.712 25.780 -R5B NNG NNG N NH0 0 4.201 -0.596 24.558 -R5B CM1 CM1 C CH3 0 3.513 -1.828 24.138 -R5B CNE CNE C CR6 0 4.104 0.601 23.830 -R5B CNF CNF C CR16 0 4.856 1.750 24.176 -R5B CNA CNA C CR6 0 4.761 2.940 23.450 -R5B CNB CNB C CR16 0 3.903 3.027 22.371 -R5B CNC CNC C CR16 0 3.154 1.932 22.015 -R5B CND CND C CR16 0 3.235 0.743 22.715 -R5B OL5 OL5 O O 0 5.437 4.126 23.676 -R5B CL4 CL4 C CH2 0 6.338 4.297 24.794 -R5B CL3 CL3 C CH2 0 7.025 5.649 24.706 -R5B CL2 CL2 C CH2 0 8.476 5.650 24.210 -R5B CL1 CL1 C CH2 0 9.274 6.923 24.495 -R5B CL0 CL0 C CH2 0 10.705 6.960 23.950 -R5B CAK CAK C CR66 0 10.407 11.303 20.960 -R5B CAJ CAJ C CR16 0 9.834 10.006 20.891 -R5B CAB CAB C CR66 0 11.289 11.631 22.017 -R5B CAC CAC C CR66 0 11.595 10.627 23.028 -R5B CAH CAH C CR66 0 10.992 9.346 22.920 -R5B CAI CAI C CR16 0 10.103 9.079 21.821 -R5B CAG CAG C CR6 0 11.302 8.355 23.922 -R5B CA0 CA0 C CR16 0 10.129 12.284 20.002 -R5B CAF CAF C CR16 0 12.162 8.719 24.927 -R5B CAE CAE C CR16 0 12.720 10.005 24.934 -R5B NAD NAD N NRD6 -1 12.454 10.951 24.042 -R5B NAA NAA N NRD6 -1 11.846 12.870 22.132 -R5B CAN CAN C CR16 0 11.549 13.754 21.189 -R5B CAM CAM C CR16 0 10.699 13.504 20.105 -R5B NCL NCL N NRD6 -1 12.250 15.561 24.198 -R5B CCK CCK C CH2 0 12.569 16.641 23.217 -R5B CCJ CCJ C CH2 0 11.334 17.187 22.514 -R5B CCI CCI C CR16 0 10.031 16.881 23.138 -R5B CCG CCG C CH1 0 11.086 15.835 25.097 -R5B CCH CCH C CR16 0 9.891 16.259 24.297 -R5B CCF CCF C CH1 0 10.912 14.635 26.050 -R5B CCE CCE C CH2 0 9.997 14.898 27.240 -R5B CCD CCD C CH2 0 9.684 13.613 28.023 -R5B CCC CCC C CH2 0 9.147 12.518 27.109 -R5B CCB CCB C CH2 0 10.084 12.198 25.973 -R5B NCA NCA N NRD6 -1 10.601 13.393 25.234 -R5B NBL NBL N NRD6 -1 13.865 13.211 26.227 -R5B CBK CBK C CH2 0 13.638 12.473 27.518 -R5B CBJ CBJ C CH2 0 14.719 11.483 27.873 -R5B CBI CBI C CH2 0 15.857 11.436 26.862 -R5B CBG CBG C CH1 0 15.246 13.787 26.019 -R5B CBH CBH C CH2 0 16.350 12.836 26.478 -R5B CBF CBF C CH1 0 15.265 14.359 24.561 -R5B CBE CBE C CH2 0 16.520 15.137 24.171 -R5B CBD CBD C CH2 0 16.559 15.499 22.677 -R5B CBC CBC C CH2 0 16.311 14.280 21.797 -R5B CBB CBB C CH2 0 14.998 13.613 22.113 -R5B NBA NBA N NRD6 -1 14.805 13.308 23.561 -R5B HM23 HM23 H H 0 4.915 -1.587 26.195 -R5B HM22 HM22 H H 0 4.736 -0.039 26.426 -R5B HM21 HM21 H H 0 5.955 -0.581 25.562 -R5B HM13 HM13 H H 0 3.747 -2.581 24.710 -R5B HM12 HM12 H H 0 3.768 -2.052 23.225 -R5B HM11 HM11 H H 0 2.550 -1.697 24.181 -R5B HNF HNF H H 0 5.445 1.703 24.904 -R5B HNB HNB H H 0 3.834 3.833 21.882 -R5B HNC HNC H H 0 2.571 1.994 21.279 -R5B HND HND H H 0 2.705 0.019 22.437 -R5B HL51 HL51 H H 0 7.007 3.575 24.795 -R5B HL52 HL52 H H 0 5.831 4.240 25.634 -R5B HL41 HL41 H H 0 7.002 6.058 25.600 -R5B HL42 HL42 H H 0 6.498 6.227 24.112 -R5B HL31 HL31 H H 0 8.472 5.498 23.239 -R5B HL32 HL32 H H 0 8.953 4.894 24.620 -R5B HL21 HL21 H H 0 9.306 7.057 25.468 -R5B HL22 HL22 H H 0 8.779 7.688 24.127 -R5B HL11 HL11 H H 0 10.734 6.576 23.050 -R5B HL12 HL12 H H 0 11.252 6.370 24.511 -R5B HAI HAI H H 0 9.247 9.800 20.184 -R5B HAJ HAJ H H 0 9.711 8.233 21.736 -R5B HAG HAG H H 0 9.550 12.089 19.286 -R5B HAM HAM H H 0 12.385 8.097 25.600 -R5B HAN HAN H H 0 13.305 10.219 25.632 -R5B HAE HAE H H 0 11.946 14.593 21.243 -R5B HAF HAF H H 0 10.521 14.175 19.470 -R5B HBB HBB H H 0 13.190 16.277 22.556 -R5B HCK1 HCK1 H H 0 13.024 17.364 23.692 -R5B HBC HBC H H 0 11.309 16.842 21.600 -R5B HCJ1 HCJ1 H H 0 11.408 18.159 22.450 -R5B HBD HBD H H 0 9.239 17.144 22.689 -R5B HCG HCG H H 0 11.332 16.622 25.647 -R5B HBE HBE H H 0 9.016 16.087 24.620 -R5B HCF HCF H H 0 11.789 14.456 26.432 -R5B HBH HBH H H 0 9.154 15.298 26.927 -R5B HCE1 HCE1 H H 0 10.434 15.544 27.840 -R5B HBI HBI H H 0 9.019 13.814 28.717 -R5B HCD1 HCD1 H H 0 10.500 13.299 28.471 -R5B HBJ HBJ H H 0 8.306 12.788 26.744 -R5B HCC1 HCC1 H H 0 9.005 11.723 27.618 -R5B HBK HBK H H 0 9.634 11.640 25.339 -R5B HCB1 HCB1 H H 0 10.833 11.711 26.311 -R5B HCB HCB H H 0 12.801 12.015 27.455 -R5B HBK1 HBK1 H H 0 13.564 13.124 28.215 -R5B HCC HCC H H 0 14.323 10.617 27.942 -R5B HBJ1 HBJ1 H H 0 15.068 11.713 28.732 -R5B HCD HCD H H 0 15.554 10.970 26.052 -R5B HBI1 HBI1 H H 0 16.606 10.926 27.239 -R5B HBG HBG H H 0 15.274 14.561 26.631 -R5B HCE HCE H H 0 17.025 12.745 25.768 -R5B HBH1 HBH1 H H 0 16.797 13.238 27.257 -R5B HBF HBF H H 0 14.549 15.012 24.529 -R5B HCH HCH H H 0 17.319 14.606 24.387 -R5B HBE1 HBE1 H H 0 16.555 15.963 24.704 -R5B HCI HCI H H 0 17.437 15.883 22.463 -R5B HBD1 HBD1 H H 0 15.879 16.185 22.492 -R5B HCJ HCJ H H 0 17.015 13.646 21.917 -R5B HBC1 HBC1 H H 0 16.304 14.545 20.880 -R5B HCK HCK H H 0 14.931 12.792 21.626 -R5B HBB1 HBB1 H H 0 14.282 14.181 21.835 +R5B RU RU RU RU 6.00 12.594 13.012 24.186 +R5B CM2 CM2 C CH3 0 4.043 -0.461 26.130 +R5B NNG NNG N NH0 0 3.556 -0.235 24.758 +R5B CM1 CM1 C CH3 0 2.396 -1.049 24.356 +R5B CNE CNE C CR6 0 4.165 0.683 23.886 +R5B CNF CNF C CR16 0 5.313 1.426 24.257 +R5B CNA CNA C CR6 0 5.926 2.318 23.373 +R5B CNB CNB C CR16 0 5.389 2.534 22.120 +R5B CNC CNC C CR16 0 4.270 1.838 21.735 +R5B CND CND C CR16 0 3.659 0.933 22.582 +R5B OL5 OL5 O O 0 7.029 3.135 23.540 +R5B CL4 CL4 C CH2 0 7.630 3.438 24.823 +R5B CL3 CL3 C CH2 0 7.032 4.726 25.359 +R5B CL2 CL2 C CH2 0 7.190 5.975 24.483 +R5B CL1 CL1 C CH2 0 8.381 6.897 24.752 +R5B CL0 CL0 C CH2 0 8.795 7.826 23.583 +R5B CAK CAK C CR66 0 12.370 10.586 20.713 +R5B CAJ CAJ C CR16 0 11.569 9.435 20.446 +R5B CAB CAB C CR66 0 12.288 11.192 21.978 +R5B CAC CAC C CR66 0 11.411 10.668 22.968 +R5B CAH CAH C CR66 0 10.626 9.533 22.700 +R5B CAI CAI C CR16 0 10.743 8.937 21.380 +R5B CAG CAG C CR6 0 9.732 9.034 23.785 +R5B CA0 CA0 C CR16 0 13.245 11.137 19.757 +R5B CAF CAF C CR16 0 9.745 9.740 25.002 +R5B CAE CAE C CR16 0 10.598 10.835 25.177 +R5B NAD NAD N NRD6 -1 11.364 11.304 24.202 +R5B NAA NAA N NRD6 -1 13.054 12.319 22.268 +R5B CAN CAN C CR16 0 13.862 12.830 21.338 +R5B CAM CAM C CR16 0 13.979 12.248 20.066 +R5B NCL NCL N NRD6 -1 10.977 14.187 23.558 +R5B CCK CCK C CH2 0 10.483 14.267 22.167 +R5B CCJ CCJ C CH2 0 9.749 15.572 21.923 +R5B CCI CCI C CR16 0 8.998 16.070 23.093 +R5B CCG CCG C CH1 0 9.962 14.390 24.651 +R5B CCH CCH C CR16 0 9.080 15.560 24.313 +R5B CCF CCF C CH1 0 10.561 14.288 26.082 +R5B CCE CCE C CH2 0 10.673 15.520 26.973 +R5B CCD CCD C CH2 0 11.195 15.175 28.392 +R5B CCC CCC C CH2 0 12.515 14.410 28.364 +R5B CCB CCB C CH2 0 12.515 13.272 27.377 +R5B NCA NCA N NRD6 -1 11.939 13.672 26.055 +R5B NBL NBL N NRD6 -1 14.263 11.997 24.967 +R5B CBK CBK C CH2 0 14.326 10.502 25.050 +R5B CBJ CBJ C CH2 0 15.404 10.018 25.983 +R5B CBI CBI C CH2 0 16.740 10.711 25.740 +R5B CBG CBG C CH1 0 15.555 12.702 24.643 +R5B CBH CBH C CH2 0 16.593 12.246 25.664 +R5B CBF CBF C CH1 0 15.380 14.249 24.398 +R5B CBE CBE C CH2 0 15.824 15.270 25.442 +R5B CBD CBD C CH2 0 15.610 16.736 24.991 +R5B CBC CBC C CH2 0 14.181 17.007 24.530 +R5B CBB CBB C CH2 0 13.679 15.963 23.568 +R5B NBA NBA N NRD6 -1 13.947 14.579 24.066 +R5B HM23 HM23 H H 0 3.491 -1.109 26.602 +R5B HM22 HM22 H H 0 4.022 0.375 26.628 +R5B HM21 HM21 H H 0 4.956 -0.798 26.102 +R5B HM13 HM13 H H 0 2.128 -1.662 25.063 +R5B HM12 HM12 H H 0 2.622 -1.575 23.568 +R5B HM11 HM11 H H 0 1.642 -0.468 24.152 +R5B HNF HNF H H 0 5.691 1.289 25.103 +R5B HNB HNB H H 0 5.795 3.149 21.528 +R5B HNC HNC H H 0 3.913 1.980 20.876 +R5B HND HND H H 0 2.897 0.478 22.278 +R5B HL51 HL51 H H 0 8.601 3.546 24.713 +R5B HL52 HL52 H H 0 7.479 2.708 25.459 +R5B HL41 HL41 H H 0 7.432 4.907 26.239 +R5B HL42 HL42 H H 0 6.073 4.578 25.505 +R5B HL31 HL31 H H 0 6.375 6.514 24.579 +R5B HL32 HL32 H H 0 7.227 5.699 23.540 +R5B HL21 HL21 H H 0 9.156 6.344 24.997 +R5B HL22 HL22 H H 0 8.159 7.446 25.533 +R5B HL11 HL11 H H 0 7.973 8.162 23.158 +R5B HL12 HL12 H H 0 9.189 7.246 22.895 +R5B HAI HAI H H 0 11.620 9.024 19.604 +R5B HAJ HAJ H H 0 10.234 8.182 21.168 +R5B HAG HAG H H 0 13.325 10.742 18.909 +R5B HAM HAM H H 0 9.160 9.495 25.697 +R5B HAN HAN H H 0 10.638 11.237 26.025 +R5B HAE HAE H H 0 14.363 13.602 21.532 +R5B HAF HAF H H 0 14.559 12.621 19.431 +R5B HBB HBB H H 0 9.886 13.512 21.993 +R5B HCK1 HCK1 H H 0 11.238 14.201 21.555 +R5B HBC HBC H H 0 9.119 15.455 21.185 +R5B HCJ1 HCJ1 H H 0 10.389 16.258 21.654 +R5B HBD HBD H H 0 8.413 16.806 22.976 +R5B HCG HCG H H 0 9.340 13.626 24.565 +R5B HBE HBE H H 0 8.532 15.940 24.988 +R5B HCF HCF H H 0 10.004 13.633 26.572 +R5B HBH HBH H H 0 9.788 15.941 27.053 +R5B HCE1 HCE1 H H 0 11.281 16.167 26.549 +R5B HBI HBI H H 0 10.520 14.637 28.860 +R5B HCD1 HCD1 H H 0 11.316 16.007 28.898 +R5B HBJ HBJ H H 0 12.695 14.056 29.233 +R5B HCC1 HCC1 H H 0 13.224 15.008 28.137 +R5B HBK HBK H H 0 12.003 12.544 27.727 +R5B HCB1 HCB1 H H 0 13.412 12.967 27.250 +R5B HCB HCB H H 0 14.480 10.151 24.172 +R5B HBK1 HBK1 H H 0 13.481 10.174 25.354 +R5B HCC HCC H H 0 15.508 9.076 25.867 +R5B HBJ1 HBJ1 H H 0 15.122 10.176 26.882 +R5B HCD HCD H H 0 17.130 10.382 24.900 +R5B HBI1 HBI1 H H 0 17.360 10.484 26.467 +R5B HBG HBG H H 0 15.827 12.318 23.773 +R5B HCE HCE H H 0 17.464 12.642 25.429 +R5B HBH1 HBH1 H H 0 16.338 12.584 26.552 +R5B HBF HBF H H 0 15.883 14.454 23.571 +R5B HCH HCH H H 0 16.779 15.137 25.634 +R5B HBE1 HBE1 H H 0 15.323 15.110 26.274 +R5B HCI HCI H H 0 16.230 16.939 24.257 +R5B HBD1 HBD1 H H 0 15.827 17.335 25.738 +R5B HCJ HCJ H H 0 14.141 17.860 24.102 +R5B HBC1 HBC1 H H 0 13.600 17.028 25.287 +R5B HCK HCK H H 0 14.110 16.074 22.721 +R5B HBB1 HBB1 H H 0 12.740 16.083 23.436 loop_ _chem_comp_tree.comp_id @@ -286,22 +286,22 @@ R5B OL5 O(C[6a]C[6a]2)(CCHH) R5B CL4 C(OC[6a])(CCHH)(H)2 R5B CL3 C(CCHH)(CHHO)(H)2 R5B CL2 C(CCHH)2(H)2 -R5B CL1 C(CC[6a]HH)(CCHH)(H)2 -R5B CL0 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 -R5B CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} -R5B CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} -R5B CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} -R5B CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} -R5B CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -R5B CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} -R5B CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} -R5B CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -R5B CAF C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} -R5B CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} -R5B NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R5B NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R5B CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -R5B CAM C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +R5B CL1 C(CC[6]HH)(CCHH)(H)2 +R5B CL0 C(C[6]C[6,6a]C[6])(CCHH)(H)2 +R5B CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R5B CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R5B CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R5B CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R5B CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R5B CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R5B CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R5B CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R5B CAF C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} +R5B CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R5B NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R5B NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R5B CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R5B CAM C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} R5B NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} R5B CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} R5B CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} @@ -344,15 +344,15 @@ R5B HL31 H(CCCH) R5B HL32 H(CCCH) R5B HL21 H(CCCH) R5B HL22 H(CCCH) -R5B HL11 H(CC[6a]CH) -R5B HL12 H(CC[6a]CH) -R5B HAI H(C[6a]C[6a,6a]C[6a]) -R5B HAJ H(C[6a]C[6a,6a]C[6a]) -R5B HAG H(C[6a]C[6a,6a]C[6a]) -R5B HAM H(C[6a]C[6a]2) -R5B HAN H(C[6a]C[6a]N[6a]) -R5B HAE H(C[6a]C[6a]N[6a]) -R5B HAF H(C[6a]C[6a]2) +R5B HL11 H(CC[6]CH) +R5B HL12 H(CC[6]CH) +R5B HAI H(C[6a]C[6,6a]C[6a]) +R5B HAJ H(C[6a]C[6,6a]C[6a]) +R5B HAG H(C[6]C[6,6a]C[6]) +R5B HAM H(C[6]C[6]2) +R5B HAN H(C[6]C[6]N[6]) +R5B HAE H(C[6]C[6]N[6]) +R5B HAF H(C[6]C[6]2) R5B HBB H(C[6]C[6]N[6]H) R5B HCK1 H(C[6]C[6]N[6]H) R5B HBC H(C[6]C[6]2H) @@ -398,12 +398,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5B NAD RU SING n 2.07 0.06 2.07 0.06 -R5B NAA RU SING n 2.07 0.06 2.07 0.06 -R5B RU NCL SING n 2.07 0.06 2.07 0.06 -R5B RU NCA SING n 2.07 0.06 2.07 0.06 -R5B RU NBL SING n 2.07 0.06 2.07 0.06 -R5B RU NBA SING n 2.07 0.06 2.07 0.06 +R5B NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R5B NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R5B RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R5B RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R5B RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R5B RU NBA SINGLE n 2.07 0.06 2.07 0.06 R5B CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 R5B NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 R5B NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 @@ -417,25 +417,25 @@ R5B CNC CND DOUBLE y 1.384 0.0100 1.384 0.0100 R5B OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 R5B CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 R5B CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 -R5B CL2 CL1 SINGLE n 1.524 0.0119 1.524 0.0119 -R5B CL1 CL0 SINGLE n 1.527 0.0100 1.527 0.0100 -R5B CL0 CAG SINGLE n 1.510 0.0100 1.510 0.0100 -R5B CAK CAJ SINGLE y 1.430 0.0157 1.430 0.0157 -R5B CAK CAB SINGLE y 1.411 0.0106 1.411 0.0106 -R5B CAK CA0 DOUBLE y 1.402 0.0145 1.402 0.0145 -R5B CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 -R5B CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 -R5B CAB NAA SINGLE y 1.358 0.0123 1.358 0.0123 -R5B CAC CAH SINGLE y 1.413 0.0100 1.413 0.0100 -R5B CAC NAD SINGLE y 1.357 0.0117 1.357 0.0117 -R5B CAH CAI SINGLE y 1.434 0.0100 1.434 0.0100 -R5B CAH CAG DOUBLE y 1.437 0.0102 1.437 0.0102 -R5B CAG CAF SINGLE y 1.372 0.0129 1.372 0.0129 -R5B CA0 CAM SINGLE y 1.357 0.0130 1.357 0.0130 -R5B CAF CAE DOUBLE y 1.403 0.0100 1.403 0.0100 -R5B CAE NAD SINGLE y 1.325 0.0103 1.325 0.0103 -R5B NAA CAN SINGLE y 1.325 0.0104 1.325 0.0104 -R5B CAN CAM DOUBLE y 1.402 0.0103 1.402 0.0103 +R5B CL2 CL1 SINGLE n 1.525 0.0100 1.525 0.0100 +R5B CL1 CL0 SINGLE n 1.522 0.0200 1.522 0.0200 +R5B CL0 CAG SINGLE n 1.505 0.0170 1.505 0.0170 +R5B CAK CAJ SINGLE y 1.431 0.0129 1.431 0.0129 +R5B CAK CAB SINGLE y 1.404 0.0146 1.404 0.0146 +R5B CAK CA0 DOUBLE n 1.403 0.0133 1.403 0.0133 +R5B CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R5B CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R5B CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R5B CAC CAH SINGLE y 1.398 0.0113 1.398 0.0113 +R5B CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R5B CAH CAI SINGLE y 1.432 0.0169 1.432 0.0169 +R5B CAH CAG DOUBLE n 1.429 0.0200 1.429 0.0200 +R5B CAG CAF SINGLE n 1.388 0.0156 1.388 0.0156 +R5B CA0 CAM SINGLE n 1.360 0.0140 1.360 0.0140 +R5B CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R5B CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R5B NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R5B CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 R5B NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 R5B NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 R5B CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 @@ -480,15 +480,15 @@ R5B CL2 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 R5B CL2 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 R5B CL1 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 R5B CL1 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 -R5B CL0 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 -R5B CL0 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 -R5B CAJ HAI SINGLE n 1.085 0.0150 0.942 0.0181 -R5B CAI HAJ SINGLE n 1.085 0.0150 0.937 0.0105 -R5B CA0 HAG SINGLE n 1.085 0.0150 0.941 0.0175 -R5B CAF HAM SINGLE n 1.085 0.0150 0.943 0.0169 -R5B CAE HAN SINGLE n 1.085 0.0150 0.948 0.0194 -R5B CAN HAE SINGLE n 1.085 0.0150 0.942 0.0200 -R5B CAM HAF SINGLE n 1.085 0.0150 0.941 0.0183 +R5B CL0 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R5B CL0 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 +R5B CAJ HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R5B CAI HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R5B CA0 HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R5B CAF HAM SINGLE n 1.085 0.0150 0.942 0.0100 +R5B CAE HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R5B CAN HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R5B CAM HAF SINGLE n 1.085 0.0150 0.938 0.0165 R5B CCK HBB SINGLE n 1.092 0.0100 0.977 0.0200 R5B CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 R5B CCJ HBC SINGLE n 1.092 0.0100 0.977 0.0200 @@ -531,10 +531,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R5B RU NAD CAC 121.4410 5.0 -R5B RU NAD CAE 121.4410 5.0 -R5B RU NAA CAB 121.2295 5.0 -R5B RU NAA CAN 121.2295 5.0 +R5B RU NAD CAC 120.7070 5.0 +R5B RU NAD CAE 120.7070 5.0 +R5B RU NAA CAB 120.8630 5.0 +R5B RU NAA CAN 120.8630 5.0 R5B RU NCL CCK 109.47 5.0 R5B RU NCL CCG 109.47 5.0 R5B RU NCA CCF 109.47 5.0 @@ -592,59 +592,59 @@ R5B HL41 CL3 HL42 107.780 1.50 R5B CL3 CL2 CL1 114.412 3.00 R5B CL3 CL2 HL31 108.850 1.50 R5B CL3 CL2 HL32 108.850 1.50 -R5B CL1 CL2 HL31 108.566 1.50 -R5B CL1 CL2 HL32 108.566 1.50 +R5B CL1 CL2 HL31 108.457 1.50 +R5B CL1 CL2 HL32 108.457 1.50 R5B HL31 CL2 HL32 107.566 1.82 -R5B CL2 CL1 CL0 113.614 2.15 -R5B CL2 CL1 HL21 108.817 1.50 -R5B CL2 CL1 HL22 108.817 1.50 -R5B CL0 CL1 HL21 109.132 1.50 -R5B CL0 CL1 HL22 109.132 1.50 -R5B HL21 CL1 HL22 107.589 2.31 -R5B CL1 CL0 CAG 115.409 3.00 -R5B CL1 CL0 HL11 108.607 2.79 -R5B CL1 CL0 HL12 108.607 2.79 -R5B CAG CL0 HL11 108.183 3.00 -R5B CAG CL0 HL12 108.183 3.00 -R5B HL11 CL0 HL12 107.721 3.00 -R5B CAJ CAK CAB 119.706 1.50 -R5B CAJ CAK CA0 122.906 1.50 -R5B CAB CAK CA0 117.387 1.50 -R5B CAK CAJ CAI 121.208 1.50 -R5B CAK CAJ HAI 119.178 1.50 -R5B CAI CAJ HAI 119.614 1.50 -R5B CAK CAB CAC 119.209 1.50 -R5B CAK CAB NAA 122.294 1.50 -R5B CAC CAB NAA 118.497 1.50 -R5B CAB CAC CAH 118.949 1.50 -R5B CAB CAC NAD 119.108 1.50 -R5B CAH CAC NAD 121.943 1.50 -R5B CAC CAH CAI 119.521 1.50 -R5B CAC CAH CAG 118.730 1.93 -R5B CAI CAH CAG 121.748 1.50 -R5B CAJ CAI CAH 121.406 1.50 -R5B CAJ CAI HAJ 119.527 1.50 -R5B CAH CAI HAJ 119.067 1.50 -R5B CL0 CAG CAH 120.799 2.21 -R5B CL0 CAG CAF 120.540 3.00 -R5B CAH CAG CAF 118.661 1.50 -R5B CAK CA0 CAM 119.906 1.50 -R5B CAK CA0 HAG 119.879 1.50 -R5B CAM CA0 HAG 120.215 1.50 -R5B CAG CAF CAE 119.498 1.50 -R5B CAG CAF HAM 119.803 1.50 -R5B CAE CAF HAM 120.699 1.50 -R5B CAF CAE NAD 124.049 1.50 -R5B CAF CAE HAN 118.133 1.50 -R5B NAD CAE HAN 117.817 1.50 -R5B CAC NAD CAE 117.118 1.50 -R5B CAB NAA CAN 117.541 1.50 -R5B NAA CAN CAM 124.025 1.50 -R5B NAA CAN HAE 117.783 1.50 -R5B CAM CAN HAE 118.192 1.50 -R5B CA0 CAM CAN 118.847 1.50 -R5B CA0 CAM HAF 120.684 1.50 -R5B CAN CAM HAF 120.469 1.50 +R5B CL2 CL1 CL0 114.825 3.00 +R5B CL2 CL1 HL21 108.552 1.50 +R5B CL2 CL1 HL22 108.552 1.50 +R5B CL0 CL1 HL21 108.800 1.50 +R5B CL0 CL1 HL22 108.800 1.50 +R5B HL21 CL1 HL22 107.600 1.65 +R5B CL1 CL0 CAG 113.907 3.00 +R5B CL1 CL0 HL11 108.780 1.50 +R5B CL1 CL0 HL12 108.780 1.50 +R5B CAG CL0 HL11 108.837 1.50 +R5B CAG CL0 HL12 108.837 1.50 +R5B HL11 CL0 HL12 107.681 2.99 +R5B CAJ CAK CAB 118.845 1.90 +R5B CAJ CAK CA0 121.762 1.50 +R5B CAB CAK CA0 119.392 3.00 +R5B CAK CAJ CAI 120.873 1.50 +R5B CAK CAJ HAI 119.451 1.50 +R5B CAI CAJ HAI 119.676 1.50 +R5B CAK CAB CAC 119.919 1.50 +R5B CAK CAB NAA 120.938 1.50 +R5B CAC CAB NAA 119.143 1.50 +R5B CAB CAC CAH 119.919 1.50 +R5B CAB CAC NAD 118.831 1.50 +R5B CAH CAC NAD 121.249 1.50 +R5B CAC CAH CAI 118.845 1.90 +R5B CAC CAH CAG 119.586 1.84 +R5B CAI CAH CAG 121.569 1.59 +R5B CAJ CAI CAH 121.597 1.50 +R5B CAJ CAI HAJ 119.472 1.50 +R5B CAH CAI HAJ 118.931 1.50 +R5B CL0 CAG CAH 119.375 1.71 +R5B CL0 CAG CAF 121.901 3.00 +R5B CAH CAG CAF 118.724 1.50 +R5B CAK CA0 CAM 119.673 1.50 +R5B CAK CA0 HAG 120.113 1.50 +R5B CAM CA0 HAG 120.214 1.50 +R5B CAG CAF CAE 120.051 2.73 +R5B CAG CAF HAM 119.613 1.50 +R5B CAE CAF HAM 120.336 1.50 +R5B CAF CAE NAD 121.804 3.00 +R5B CAF CAE HAN 118.922 1.50 +R5B NAD CAE HAN 119.274 1.50 +R5B CAC NAD CAE 118.586 1.84 +R5B CAB NAA CAN 118.274 1.84 +R5B NAA CAN CAM 121.492 3.00 +R5B NAA CAN HAE 119.430 1.50 +R5B CAM CAN HAE 119.078 1.50 +R5B CA0 CAM CAN 120.231 3.00 +R5B CA0 CAM HAF 119.970 1.50 +R5B CAN CAM HAF 119.799 1.50 R5B CCK NCL CCG 111.133 2.52 R5B NCL CCK CCJ 109.396 1.50 R5B NCL CCK HBB 108.644 3.00 @@ -763,21 +763,21 @@ R5B NBA CBB HCK 108.644 3.00 R5B NBA CBB HBB1 108.644 3.00 R5B HCK CBB HBB1 108.110 1.50 R5B CBF NBA CBB 111.133 2.52 -R5B NAD RU NBA 90.003 2.689 -R5B NAD RU NAA 90.003 2.689 -R5B NAD RU NCL 180.0 3.121 -R5B NAD RU NCA 90.003 2.689 -R5B NAD RU NBL 90.003 2.689 -R5B NBA RU NAA 90.003 2.689 -R5B NBA RU NCL 90.003 2.689 -R5B NBA RU NCA 180.0 3.121 -R5B NBA RU NBL 90.003 2.689 -R5B NAA RU NCL 90.003 2.689 -R5B NAA RU NCA 90.003 2.689 -R5B NAA RU NBL 180.0 3.121 -R5B NCL RU NCA 90.003 2.689 -R5B NCL RU NBL 90.003 2.689 -R5B NCA RU NBL 90.003 2.689 +R5B NAD RU NAA 90.0 2.69 +R5B NAD RU NCL 90.0 2.69 +R5B NAD RU NCA 90.0 2.69 +R5B NAD RU NBL 90.0 2.69 +R5B NAD RU NBA 180.0 3.12 +R5B NAA RU NCL 90.0 2.69 +R5B NAA RU NCA 180.0 3.12 +R5B NAA RU NBL 90.0 2.69 +R5B NAA RU NBA 90.0 2.69 +R5B NCL RU NCA 90.0 2.69 +R5B NCL RU NBL 180.0 3.12 +R5B NCL RU NBA 90.0 2.69 +R5B NCA RU NBL 90.0 2.69 +R5B NCA RU NBA 90.0 2.69 +R5B NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -797,27 +797,27 @@ R5B sp3_sp3_4 CAG CL0 CL1 CL2 180.000 10.0 3 R5B sp2_sp3_2 CAH CAG CL0 CL1 -90.000 20.0 6 R5B const_0 CAI CAJ CAK CAB 0.000 0.0 1 R5B const_1 CAC CAB CAK CAJ 0.000 0.0 1 -R5B const_2 CAM CA0 CAK CAJ 180.000 0.0 1 -R5B const_3 CAH CAI CAJ CAK 0.000 0.0 1 -R5B const_4 CAK CAB CAC CAH 0.000 0.0 1 -R5B const_5 CAK CAB NAA CAN 0.000 0.0 1 -R5B const_6 CAB CAC CAH CAI 0.000 0.0 1 -R5B const_7 CAB CAC NAD CAE 180.000 0.0 1 -R5B const_8 CAC CAH CAI CAJ 0.000 0.0 1 -R5B const_9 CL0 CAG CAH CAC 180.000 0.0 1 +R5B sp2_sp2_1 CAM CA0 CAK CAJ 180.000 5.0 1 +R5B const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R5B const_3 CAK CAB CAC CAH 0.000 0.0 1 +R5B sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R5B const_4 CAB CAC CAH CAI 0.000 0.0 1 +R5B sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R5B const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R5B sp2_sp2_4 CL0 CAG CAH CAC 180.000 5.0 1 R5B sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 -R5B sp2_sp2_1 CNF CNE NNG CM2 180.000 5.0 2 -R5B const_10 CAE CAF CAG CL0 180.000 0.0 1 -R5B const_11 CAK CA0 CAM CAN 0.000 0.0 1 -R5B const_12 NAD CAE CAF CAG 0.000 0.0 1 -R5B const_13 CAF CAE NAD CAC 0.000 0.0 1 -R5B const_14 CAM CAN NAA CAB 0.000 0.0 1 -R5B const_15 CA0 CAM CAN NAA 0.000 0.0 1 +R5B sp2_sp2_5 CNF CNE NNG CM2 180.000 5.0 2 +R5B sp2_sp2_6 CAE CAF CAG CL0 180.000 5.0 1 +R5B sp2_sp2_7 CAK CA0 CAM CAN 0.000 5.0 1 +R5B sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R5B sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R5B sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R5B sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 R5B sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 R5B sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 R5B sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 R5B sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 -R5B sp2_sp2_2 CCG CCH CCI CCJ 0.000 5.0 1 +R5B sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 R5B sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 R5B sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 R5B sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 @@ -826,8 +826,8 @@ R5B sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 R5B sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 R5B sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 R5B sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 -R5B const_16 NNG CNE CNF CNA 180.000 0.0 1 -R5B const_17 CNC CND CNE NNG 180.000 0.0 1 +R5B const_6 NNG CNE CNF CNA 180.000 0.0 1 +R5B const_7 CNC CND CNE NNG 180.000 0.0 1 R5B sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 R5B sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 R5B sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 @@ -839,13 +839,13 @@ R5B sp3_sp3_16 CBD CBE CBF CBG 180.000 10.0 3 R5B sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 R5B sp3_sp3_17 CBC CBD CBE CBF -60.000 10.0 3 R5B sp3_sp3_18 CBB CBC CBD CBE 60.000 10.0 3 -R5B const_18 OL5 CNA CNF CNE 180.000 0.0 1 +R5B const_8 OL5 CNA CNF CNE 180.000 0.0 1 R5B sp3_sp3_19 NBA CBB CBC CBD -60.000 10.0 3 R5B sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 -R5B const_19 OL5 CNA CNB CNC 180.000 0.0 1 -R5B sp2_sp2_3 CNF CNA OL5 CL4 180.000 5.0 2 -R5B const_20 CNA CNB CNC CND 0.000 0.0 1 -R5B const_21 CNB CNC CND CNE 0.000 0.0 1 +R5B const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R5B sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R5B const_10 CNA CNB CNC CND 0.000 0.0 1 +R5B const_11 CNB CNC CND CNE 0.000 0.0 1 R5B sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ @@ -856,74 +856,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R5B chir_1 CCG NCL CCF CCH positive -R5B chir_2 CCF NCA CCG CCE negative -R5B chir_3 CBG NBL CBF CBH positive -R5B chir_4 CBF NBA CBG CBE negative +R5B chir_1 CCG NCL CCF CCH negative +R5B chir_2 CCF NCA CCG CCE positive +R5B chir_3 CBG NBL CBF CBH negative +R5B chir_4 CBF NBA CBG CBE positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R5B plan-1 CA0 0.020 -R5B plan-1 CAB 0.020 -R5B plan-1 CAC 0.020 -R5B plan-1 CAG 0.020 -R5B plan-1 CAH 0.020 -R5B plan-1 CAI 0.020 -R5B plan-1 CAJ 0.020 -R5B plan-1 CAK 0.020 -R5B plan-1 HAI 0.020 -R5B plan-1 HAJ 0.020 -R5B plan-1 NAA 0.020 -R5B plan-1 NAD 0.020 -R5B plan-2 CA0 0.020 -R5B plan-2 CAB 0.020 -R5B plan-2 CAC 0.020 -R5B plan-2 CAJ 0.020 -R5B plan-2 CAK 0.020 -R5B plan-2 CAM 0.020 -R5B plan-2 CAN 0.020 -R5B plan-2 HAE 0.020 -R5B plan-2 HAF 0.020 -R5B plan-2 HAG 0.020 -R5B plan-2 NAA 0.020 -R5B plan-3 CAB 0.020 -R5B plan-3 CAC 0.020 -R5B plan-3 CAE 0.020 -R5B plan-3 CAF 0.020 -R5B plan-3 CAG 0.020 -R5B plan-3 CAH 0.020 -R5B plan-3 CAI 0.020 -R5B plan-3 CL0 0.020 -R5B plan-3 HAM 0.020 -R5B plan-3 HAN 0.020 -R5B plan-3 NAD 0.020 -R5B plan-4 CNA 0.020 -R5B plan-4 CNB 0.020 -R5B plan-4 CNC 0.020 -R5B plan-4 CND 0.020 -R5B plan-4 CNE 0.020 -R5B plan-4 CNF 0.020 -R5B plan-4 HNB 0.020 -R5B plan-4 HNC 0.020 -R5B plan-4 HND 0.020 -R5B plan-4 HNF 0.020 -R5B plan-4 NNG 0.020 -R5B plan-4 OL5 0.020 -R5B plan-5 CM1 0.020 -R5B plan-5 CM2 0.020 -R5B plan-5 CNE 0.020 -R5B plan-5 NNG 0.020 -R5B plan-6 CCH 0.020 -R5B plan-6 CCI 0.020 -R5B plan-6 CCJ 0.020 -R5B plan-6 HBD 0.020 -R5B plan-7 CCG 0.020 -R5B plan-7 CCH 0.020 -R5B plan-7 CCI 0.020 -R5B plan-7 HBE 0.020 +R5B plan-12 RU 0.060 +R5B plan-12 NAD 0.060 +R5B plan-12 CAC 0.060 +R5B plan-12 CAE 0.060 +R5B plan-13 RU 0.060 +R5B plan-13 NAA 0.060 +R5B plan-13 CAB 0.060 +R5B plan-13 CAN 0.060 +R5B plan-1 CA0 0.020 +R5B plan-1 CAB 0.020 +R5B plan-1 CAC 0.020 +R5B plan-1 CAG 0.020 +R5B plan-1 CAH 0.020 +R5B plan-1 CAI 0.020 +R5B plan-1 CAJ 0.020 +R5B plan-1 CAK 0.020 +R5B plan-1 HAI 0.020 +R5B plan-1 HAJ 0.020 +R5B plan-1 NAA 0.020 +R5B plan-1 NAD 0.020 +R5B plan-2 CNA 0.020 +R5B plan-2 CNB 0.020 +R5B plan-2 CNC 0.020 +R5B plan-2 CND 0.020 +R5B plan-2 CNE 0.020 +R5B plan-2 CNF 0.020 +R5B plan-2 HNB 0.020 +R5B plan-2 HNC 0.020 +R5B plan-2 HND 0.020 +R5B plan-2 HNF 0.020 +R5B plan-2 NNG 0.020 +R5B plan-2 OL5 0.020 +R5B plan-3 CM1 0.020 +R5B plan-3 CM2 0.020 +R5B plan-3 CNE 0.020 +R5B plan-3 NNG 0.020 +R5B plan-4 CAF 0.020 +R5B plan-4 CAG 0.020 +R5B plan-4 CAH 0.020 +R5B plan-4 CL0 0.020 +R5B plan-5 CA0 0.020 +R5B plan-5 CAK 0.020 +R5B plan-5 CAM 0.020 +R5B plan-5 HAG 0.020 +R5B plan-6 CAE 0.020 +R5B plan-6 CAF 0.020 +R5B plan-6 CAG 0.020 +R5B plan-6 HAM 0.020 +R5B plan-7 CAE 0.020 +R5B plan-7 CAF 0.020 +R5B plan-7 HAN 0.020 +R5B plan-7 NAD 0.020 +R5B plan-8 CAM 0.020 +R5B plan-8 CAN 0.020 +R5B plan-8 HAE 0.020 +R5B plan-8 NAA 0.020 +R5B plan-9 CA0 0.020 +R5B plan-9 CAM 0.020 +R5B plan-9 CAN 0.020 +R5B plan-9 HAF 0.020 +R5B plan-10 CCH 0.020 +R5B plan-10 CCI 0.020 +R5B plan-10 CCJ 0.020 +R5B plan-10 HBD 0.020 +R5B plan-11 CCG 0.020 +R5B plan-11 CCH 0.020 +R5B plan-11 CCI 0.020 +R5B plan-11 HBE 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -936,18 +946,18 @@ R5B ring-1 CAB YES R5B ring-1 CAC YES R5B ring-1 CAH YES R5B ring-1 CAI YES -R5B ring-2 CAK YES -R5B ring-2 CAB YES -R5B ring-2 CA0 YES -R5B ring-2 NAA YES -R5B ring-2 CAN YES -R5B ring-2 CAM YES -R5B ring-3 CAC YES -R5B ring-3 CAH YES -R5B ring-3 CAG YES -R5B ring-3 CAF YES -R5B ring-3 CAE YES -R5B ring-3 NAD YES +R5B ring-2 CAK NO +R5B ring-2 CAB NO +R5B ring-2 CA0 NO +R5B ring-2 NAA NO +R5B ring-2 CAN NO +R5B ring-2 CAM NO +R5B ring-3 CAC NO +R5B ring-3 CAH NO +R5B ring-3 CAG NO +R5B ring-3 CAF NO +R5B ring-3 CAE NO +R5B ring-3 NAD NO R5B ring-4 NCL NO R5B ring-4 CCK NO R5B ring-4 CCJ NO @@ -984,8 +994,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R5B acedrg 300 'dictionary generator' +R5B acedrg 311 'dictionary generator' R5B 'acedrg_database' 12 'data source' R5B rdkit 2019.09.1 'Chemoinformatics tool' -R5B servalcat 0.4.88 'optimization tool' -R5B metalCoord 0.1.47 'metal coordination analysis' +R5B servalcat 0.4.93 'optimization tool' +R5B metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R5N.cif b/r/R5N.cif index 52130cbd6f..7ce8d11cd5 100644 --- a/r/R5N.cif +++ b/r/R5N.cif @@ -7,407 +7,340 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -R5N R5N "Ni-substituted Keggin silicotungstate" NON-POLYMER 40 40 . +R5N R5N "Ni-substituted Keggin silicotungstate" NON-POLYMER 1 0 . data_comp_R5N - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id -_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5N W12 W12 W W 11.00 31.983 57.620 26.577 -R5N W13 W13 W W 11.00 30.174 57.057 29.177 -R5N W14 W14 W W 11.00 30.156 59.287 25.789 -R5N W15 W15 W W 11.00 28.432 58.736 28.377 -R5N W16 W16 W W 11.00 29.423 59.062 30.698 -R5N W17 W17 W W 11.00 32.407 60.003 31.111 -R5N W18 W18 W W 11.00 34.437 60.656 28.661 -R5N W19 W19 W W 11.00 32.539 60.108 25.857 -R5N W20 W20 W W 11.00 29.170 61.711 27.595 -R5N W21 W21 W W 11.00 30.261 62.044 29.950 -R5N W22 W22 W W 11.00 31.574 62.570 27.741 -R5N NI1 NI1 NI NI 8.00 33.637 57.444 29.647 -R5N O40 O40 O O -2 32.439 56.117 25.830 -R5N O41 O41 O O -2 30.925 56.720 27.636 -R5N O42 O42 O O -2 29.987 55.343 29.417 -R5N O43 O43 O O -2 30.713 57.686 25.384 -R5N O44 O44 O O -2 28.558 57.006 28.532 -R5N O45 O45 O O -2 29.572 57.325 30.794 -R5N O46 O46 O O -2 33.001 58.474 25.445 -R5N O47 O47 O O -2 31.255 60.062 24.685 -R5N O48 O48 O O -2 29.089 59.162 24.421 -R5N O49 O49 O O -2 28.843 58.584 26.692 -R5N O50 O50 O O -2 26.780 58.449 27.911 -R5N O51 O51 O O -2 27.832 58.910 30.004 -R5N O52 O52 O O -2 28.652 59.028 32.257 -R5N O53 O53 O O -2 30.939 59.173 31.547 -R5N O54 O54 O O -2 32.603 60.323 32.810 -R5N O55 O55 O O -2 33.908 60.862 30.916 -R5N O56 O56 O O -2 36.161 61.659 29.765 -R5N O57 O57 O O -2 33.976 60.116 26.830 -R5N O58 O58 O O -2 33.544 60.693 24.562 -R5N O59 O59 O OC -1 31.476 59.254 26.948 -R5N O60 O60 O OC -1 30.032 58.798 29.086 -R5N O61 O61 O OC -1 32.492 59.723 29.388 -R5N O62 O62 O OC -1 30.635 61.268 28.433 -R5N O63 O63 O O -2 29.407 60.830 26.109 -R5N O64 O64 O O -2 28.108 60.422 28.083 -R5N O65 O65 O O -2 29.329 60.806 30.757 -R5N O66 O66 O O -2 31.599 61.547 30.964 -R5N O67 O67 O O -2 33.121 62.322 28.498 -R5N O68 O68 O O -2 32.221 61.762 26.330 -R5N O69 O69 O O -2 30.091 63.046 26.958 -R5N O70 O70 O O -2 27.770 62.465 26.890 -R5N O71 O71 O O -2 28.818 62.529 29.096 -R5N O72 O72 O O -2 29.796 63.121 31.235 -R5N O73 O73 O O -2 31.135 63.372 29.229 -R5N O74 O74 O O -2 32.236 64.066 27.149 -R5N O75 O75 O O -2 33.317 57.304 27.662 -R5N O76 O76 O O -2 31.751 56.835 29.878 -R5N O77 O77 O O -2 33.365 58.551 31.337 -R5N O78 O78 O O -2 35.293 58.520 29.263 -R5N SI2 SI2 SI SI 0 31.176 59.751 28.457 - -loop_ -_chem_comp_acedrg.comp_id -_chem_comp_acedrg.atom_id -_chem_comp_acedrg.atom_type -R5N O40 O -R5N O41 O -R5N O42 O -R5N O43 O -R5N O44 O -R5N O45 O -R5N O46 O -R5N O47 O -R5N O48 O -R5N O49 O -R5N O50 O -R5N O51 O -R5N O52 O -R5N O53 O -R5N O54 O -R5N O55 O -R5N O56 O -R5N O57 O -R5N O58 O -R5N O59 O(SiO3) -R5N O60 O(SiO3) -R5N O61 O(SiO3) -R5N O62 O(SiO3) -R5N O63 O -R5N O64 O -R5N O65 O -R5N O66 O -R5N O67 O -R5N O68 O -R5N O69 O -R5N O70 O -R5N O71 O -R5N O72 O -R5N O73 O -R5N O74 O -R5N O75 O -R5N O76 O -R5N O77 O -R5N O78 O -R5N SI2 Si(O)4 +R5N O40 O O -2 32.548 55.919 25.882 +R5N O41 O O -2 30.982 56.628 27.700 +R5N O42 O O -2 30.085 55.185 29.536 +R5N O43 O O -2 30.807 57.513 25.326 +R5N O44 O O -2 28.613 56.857 28.580 +R5N O45 O O -2 29.691 57.282 30.889 +R5N O46 O O -2 33.235 58.337 25.633 +R5N O47 O O -2 31.487 59.932 24.740 +R5N O48 O O -2 29.177 59.081 24.297 +R5N O49 O O -2 28.984 58.526 26.733 +R5N O50 O O -2 26.762 58.358 27.878 +R5N O51 O O -2 27.911 58.866 30.041 +R5N O52 O O -2 28.740 59.077 32.384 +R5N O53 O O -2 31.028 59.434 31.522 +R5N O54 O O -2 32.840 60.489 32.888 +R5N O55 O O -2 34.060 60.964 30.646 +R5N O56 O O -2 35.688 61.340 28.660 +R5N O57 O O -2 33.941 60.299 27.204 +R5N O58 O O -2 33.888 60.608 24.753 +R5N O59 O O -1 31.557 59.096 26.812 +R5N O60 O O 0 29.959 58.620 29.181 +R5N O61 O O -1 32.448 60.603 29.488 +R5N O62 O O -1 30.752 61.276 28.474 +R5N O63 O O -2 29.578 60.671 26.161 +R5N O64 O O -2 28.309 60.291 28.036 +R5N O65 O O -2 29.436 60.767 30.688 +R5N O66 O O -2 31.592 61.778 31.005 +R5N O67 O O -2 33.264 62.276 28.516 +R5N O68 O O -2 32.328 61.626 26.409 +R5N O69 O O -2 30.244 62.959 26.904 +R5N O70 O O -2 27.910 62.334 26.779 +R5N O71 O O -2 28.835 62.542 29.007 +R5N O72 O O -2 29.671 63.201 31.150 +R5N O73 O O -2 31.207 63.392 29.208 +R5N O74 O O -2 32.387 64.017 27.111 +R5N O75 O O -2 33.289 57.195 27.759 +R5N O76 O O -2 31.837 56.762 29.912 +R5N O77 O O -2 33.152 58.686 31.127 +R5N O78 O O -2 34.551 59.104 29.054 +R5N W12 W W 0 32.045 57.443 26.554 +R5N W13 W W 0 30.217 56.898 29.265 +R5N W14 W W 0 30.244 59.130 25.671 +R5N W15 W W 0 28.410 58.582 28.390 +R5N W16 W W 0 29.475 59.017 30.807 +R5N W17 W W 0 32.519 60.312 31.187 +R5N W18 W W 0 34.061 60.772 28.898 +R5N W19 W W 0 32.764 59.995 25.932 +R5N W20 W W 0 29.300 61.657 27.578 +R5N W21 W W 0 30.256 62.115 29.922 +R5N W22 W W 0 31.707 62.553 27.761 +R5N NI1 NI NI 0 33.195 57.922 29.452 +R5N SI2 SI SI 0 31.367 59.543 28.545 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order -_chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5N O40 W12 SING n 1.74 0.03 1.74 0.03 -R5N O41 W12 SING n 1.74 0.03 1.74 0.03 -R5N O41 W13 SING n 1.74 0.03 1.74 0.03 -R5N O42 W13 SING n 1.74 0.03 1.74 0.03 -R5N O43 W12 SING n 1.74 0.03 1.74 0.03 -R5N O43 W14 SING n 1.74 0.03 1.74 0.03 -R5N O44 W13 SING n 1.74 0.03 1.74 0.03 -R5N O44 W15 SING n 1.74 0.03 1.74 0.03 -R5N O45 W13 SING n 1.74 0.03 1.74 0.03 -R5N O45 W16 SING n 1.74 0.03 1.74 0.03 -R5N O46 W12 SING n 1.74 0.03 1.74 0.03 -R5N O46 W19 SING n 1.74 0.03 1.74 0.03 -R5N O47 W14 SING n 1.74 0.03 1.74 0.03 -R5N O47 W19 SING n 1.74 0.03 1.74 0.03 -R5N O48 W14 SING n 1.74 0.03 1.74 0.03 -R5N O49 W14 SING n 1.74 0.03 1.74 0.03 -R5N O49 W15 SING n 1.74 0.03 1.74 0.03 -R5N O50 W15 SING n 1.74 0.03 1.74 0.03 -R5N O51 W15 SING n 1.74 0.03 1.74 0.03 -R5N O51 W16 SING n 1.74 0.03 1.74 0.03 -R5N O52 W16 SING n 1.74 0.03 1.74 0.03 -R5N O53 W16 SING n 1.74 0.03 1.74 0.03 -R5N O53 W17 SING n 1.74 0.03 1.74 0.03 -R5N O54 W17 SING n 1.74 0.03 1.74 0.03 -R5N O55 W17 SING n 1.74 0.03 1.74 0.03 -R5N O55 W18 SING n 2.28 0.2 2.28 0.2 -R5N O56 W18 SING n 2.28 0.2 2.28 0.2 -R5N O57 W18 SING n 2.28 0.2 2.28 0.2 -R5N O57 W19 SING n 1.74 0.03 1.74 0.03 -R5N O58 W19 SING n 1.74 0.03 1.74 0.03 -R5N O59 W12 SING n 1.74 0.03 1.74 0.03 -R5N O59 W14 SING n 1.74 0.03 1.74 0.03 -R5N O59 W19 SING n 1.74 0.03 1.74 0.03 -R5N O60 W13 SING n 1.74 0.03 1.74 0.03 -R5N O60 W15 SING n 1.74 0.03 1.74 0.03 -R5N O60 W16 SING n 1.74 0.03 1.74 0.03 -R5N O61 W17 SING n 1.74 0.03 1.74 0.03 -R5N O61 W18 SING n 2.28 0.2 2.28 0.2 -R5N O62 W20 SING n 1.74 0.03 1.74 0.03 -R5N O62 W21 SING n 1.74 0.03 1.74 0.03 -R5N O62 W22 SING n 1.74 0.03 1.74 0.03 -R5N O63 W14 SING n 1.74 0.03 1.74 0.03 -R5N O63 W20 SING n 1.74 0.03 1.74 0.03 -R5N O64 W15 SING n 1.74 0.03 1.74 0.03 -R5N O64 W20 SING n 1.74 0.03 1.74 0.03 -R5N O65 W16 SING n 1.74 0.03 1.74 0.03 -R5N O65 W21 SING n 1.74 0.03 1.74 0.03 -R5N O66 W17 SING n 1.74 0.03 1.74 0.03 -R5N O66 W21 SING n 1.74 0.03 1.74 0.03 -R5N O67 W18 SING n 2.28 0.2 2.28 0.2 -R5N O67 W22 SING n 1.74 0.03 1.74 0.03 -R5N O68 W19 SING n 1.74 0.03 1.74 0.03 -R5N O68 W22 SING n 1.74 0.03 1.74 0.03 -R5N O69 W20 SING n 1.74 0.03 1.74 0.03 -R5N O69 W22 SING n 1.74 0.03 1.74 0.03 -R5N O70 W20 SING n 1.74 0.03 1.74 0.03 -R5N O71 W20 SING n 1.74 0.03 1.74 0.03 -R5N O71 W21 SING n 1.74 0.03 1.74 0.03 -R5N O72 W21 SING n 1.74 0.03 1.74 0.03 -R5N O73 W21 SING n 1.74 0.03 1.74 0.03 -R5N O73 W22 SING n 1.74 0.03 1.74 0.03 -R5N O74 W22 SING n 1.74 0.03 1.74 0.03 -R5N O75 W12 SING n 1.74 0.03 1.74 0.03 -R5N O75 NI1 SING n 2.01 0.06 2.01 0.06 -R5N O76 W13 SING n 1.74 0.03 1.74 0.03 -R5N O76 NI1 SING n 2.01 0.06 2.01 0.06 -R5N O77 W17 SING n 1.74 0.03 1.74 0.03 -R5N O77 NI1 SING n 2.01 0.06 2.01 0.06 -R5N O78 W18 SING n 2.28 0.2 2.28 0.2 -R5N O78 NI1 SING n 2.01 0.06 2.01 0.06 -R5N O59 SI2 SINGLE n 1.609 0.0200 1.609 0.0200 -R5N O60 SI2 SINGLE n 1.609 0.0200 1.609 0.0200 -R5N O61 SI2 SINGLE n 1.609 0.0200 1.609 0.0200 -R5N O62 SI2 SINGLE n 1.609 0.0200 1.609 0.0200 - -loop_ -_chem_comp_angle.comp_id -_chem_comp_angle.atom_id_1 -_chem_comp_angle.atom_id_2 -_chem_comp_angle.atom_id_3 -_chem_comp_angle.value_angle -_chem_comp_angle.value_angle_esd -R5N W12 O59 SI2 109.47 5.0 -R5N W13 O60 SI2 109.47 5.0 -R5N W14 O59 SI2 109.47 5.0 -R5N W15 O60 SI2 109.47 5.0 -R5N W16 O60 SI2 109.47 5.0 -R5N W19 O59 SI2 109.47 5.0 -R5N W17 O61 SI2 109.47 5.0 -R5N W18 O61 SI2 109.47 5.0 -R5N W20 O62 SI2 109.47 5.0 -R5N W21 O62 SI2 109.47 5.0 -R5N W22 O62 SI2 109.47 5.0 -R5N O59 SI2 O60 109.410 3.00 -R5N O59 SI2 O61 109.410 3.00 -R5N O59 SI2 O62 109.410 3.00 -R5N O60 SI2 O61 109.410 3.00 -R5N O60 SI2 O62 109.410 3.00 -R5N O61 SI2 O62 109.410 3.00 -R5N O77 NI1 O78 89.475 5.906 -R5N O77 NI1 O75 167.871 6.876 -R5N O77 NI1 O76 89.475 5.906 -R5N O78 NI1 O75 89.475 5.906 -R5N O78 NI1 O76 167.871 6.876 -R5N O75 NI1 O76 89.475 5.906 -R5N O40 W12 O43 89.679 6.998 -R5N O40 W12 O46 89.679 6.998 -R5N O40 W12 O41 89.679 6.998 -R5N O40 W12 O75 89.679 6.998 -R5N O40 W12 O59 168.941 8.321 -R5N O43 W12 O46 89.679 6.998 -R5N O43 W12 O41 89.679 6.998 -R5N O43 W12 O75 168.941 8.321 -R5N O43 W12 O59 89.679 6.998 -R5N O46 W12 O41 168.317 7.426 -R5N O46 W12 O75 89.679 6.998 -R5N O46 W12 O59 89.679 6.998 -R5N O41 W12 O75 89.679 6.998 -R5N O41 W12 O59 89.679 6.998 -R5N O75 W12 O59 89.679 6.998 -R5N O41 W13 O42 89.679 6.998 -R5N O41 W13 O44 89.679 6.998 -R5N O41 W13 O76 89.679 6.998 -R5N O41 W13 O60 89.679 6.998 -R5N O41 W13 O45 168.941 8.321 -R5N O42 W13 O44 89.679 6.998 -R5N O42 W13 O76 89.679 6.998 -R5N O42 W13 O60 168.941 8.321 -R5N O42 W13 O45 89.679 6.998 -R5N O44 W13 O76 168.317 7.426 -R5N O44 W13 O60 89.679 6.998 -R5N O44 W13 O45 89.679 6.998 -R5N O76 W13 O60 89.679 6.998 -R5N O76 W13 O45 89.679 6.998 -R5N O60 W13 O45 89.679 6.998 -R5N O43 W14 O48 89.679 6.998 -R5N O43 W14 O47 89.679 6.998 -R5N O43 W14 O49 89.679 6.998 -R5N O43 W14 O63 168.941 8.321 -R5N O43 W14 O59 89.679 6.998 -R5N O48 W14 O47 89.679 6.998 -R5N O48 W14 O49 89.679 6.998 -R5N O48 W14 O63 89.679 6.998 -R5N O48 W14 O59 168.941 8.321 -R5N O47 W14 O49 168.317 7.426 -R5N O47 W14 O63 89.679 6.998 -R5N O47 W14 O59 89.679 6.998 -R5N O49 W14 O63 89.679 6.998 -R5N O49 W14 O59 89.679 6.998 -R5N O63 W14 O59 89.679 6.998 -R5N O44 W15 O49 89.679 6.998 -R5N O44 W15 O50 89.679 6.998 -R5N O44 W15 O51 89.679 6.998 -R5N O44 W15 O60 89.679 6.998 -R5N O44 W15 O64 168.941 8.321 -R5N O49 W15 O50 89.679 6.998 -R5N O49 W15 O51 168.941 8.321 -R5N O49 W15 O60 89.679 6.998 -R5N O49 W15 O64 89.679 6.998 -R5N O50 W15 O51 89.679 6.998 -R5N O50 W15 O60 168.317 7.426 -R5N O50 W15 O64 89.679 6.998 -R5N O51 W15 O60 89.679 6.998 -R5N O51 W15 O64 89.679 6.998 -R5N O60 W15 O64 89.679 6.998 -R5N O51 W16 O60 89.679 6.998 -R5N O51 W16 O45 89.679 6.998 -R5N O51 W16 O52 89.679 6.998 -R5N O51 W16 O53 168.941 8.321 -R5N O51 W16 O65 89.679 6.998 -R5N O60 W16 O45 89.679 6.998 -R5N O60 W16 O52 168.941 8.321 -R5N O60 W16 O53 89.679 6.998 -R5N O60 W16 O65 89.679 6.998 -R5N O45 W16 O52 89.679 6.998 -R5N O45 W16 O53 89.679 6.998 -R5N O45 W16 O65 168.317 7.426 -R5N O52 W16 O53 89.679 6.998 -R5N O52 W16 O65 89.679 6.998 -R5N O53 W16 O65 89.679 6.998 -R5N O55 W17 O61 89.679 6.998 -R5N O55 W17 O53 168.941 8.321 -R5N O55 W17 O54 89.679 6.998 -R5N O55 W17 O66 89.679 6.998 -R5N O55 W17 O77 89.679 6.998 -R5N O61 W17 O53 89.679 6.998 -R5N O61 W17 O54 168.941 8.321 -R5N O61 W17 O66 89.679 6.998 -R5N O61 W17 O77 89.679 6.998 -R5N O53 W17 O54 89.679 6.998 -R5N O53 W17 O66 89.679 6.998 -R5N O53 W17 O77 89.679 6.998 -R5N O54 W17 O66 89.679 6.998 -R5N O54 W17 O77 89.679 6.998 -R5N O66 W17 O77 168.317 7.426 -R5N O46 W19 O47 89.679 6.998 -R5N O46 W19 O58 89.679 6.998 -R5N O46 W19 O57 89.679 6.998 -R5N O46 W19 O59 89.679 6.998 -R5N O46 W19 O68 168.941 8.321 -R5N O47 W19 O58 89.679 6.998 -R5N O47 W19 O57 168.941 8.321 -R5N O47 W19 O59 89.679 6.998 -R5N O47 W19 O68 89.679 6.998 -R5N O58 W19 O57 89.679 6.998 -R5N O58 W19 O59 168.317 7.426 -R5N O58 W19 O68 89.679 6.998 -R5N O57 W19 O59 89.679 6.998 -R5N O57 W19 O68 89.679 6.998 -R5N O59 W19 O68 89.679 6.998 -R5N O62 W20 O63 89.679 6.998 -R5N O62 W20 O64 89.679 6.998 -R5N O62 W20 O71 89.679 6.998 -R5N O62 W20 O69 89.679 6.998 -R5N O62 W20 O70 168.941 8.321 -R5N O63 W20 O64 89.679 6.998 -R5N O63 W20 O71 168.941 8.321 -R5N O63 W20 O69 89.679 6.998 -R5N O63 W20 O70 89.679 6.998 -R5N O64 W20 O71 89.679 6.998 -R5N O64 W20 O69 168.317 7.426 -R5N O64 W20 O70 89.679 6.998 -R5N O71 W20 O69 89.679 6.998 -R5N O71 W20 O70 89.679 6.998 -R5N O69 W20 O70 89.679 6.998 -R5N O62 W21 O71 89.679 6.998 -R5N O62 W21 O73 89.679 6.998 -R5N O62 W21 O65 89.679 6.998 -R5N O62 W21 O66 89.679 6.998 -R5N O62 W21 O72 168.941 8.321 -R5N O71 W21 O73 89.679 6.998 -R5N O71 W21 O65 89.679 6.998 -R5N O71 W21 O66 168.941 8.321 -R5N O71 W21 O72 89.679 6.998 -R5N O73 W21 O65 168.317 7.426 -R5N O73 W21 O66 89.679 6.998 -R5N O73 W21 O72 89.679 6.998 -R5N O65 W21 O66 89.679 6.998 -R5N O65 W21 O72 89.679 6.998 -R5N O66 W21 O72 89.679 6.998 -R5N O62 W22 O67 89.679 6.998 -R5N O62 W22 O68 89.679 6.998 -R5N O62 W22 O69 89.679 6.998 -R5N O62 W22 O73 89.679 6.998 -R5N O62 W22 O74 168.941 8.321 -R5N O67 W22 O68 89.679 6.998 -R5N O67 W22 O69 168.941 8.321 -R5N O67 W22 O73 89.679 6.998 -R5N O67 W22 O74 89.679 6.998 -R5N O68 W22 O69 89.679 6.998 -R5N O68 W22 O73 168.317 7.426 -R5N O68 W22 O74 89.679 6.998 -R5N O69 W22 O73 89.679 6.998 -R5N O69 W22 O74 89.679 6.998 -R5N O73 W22 O74 89.679 6.998 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -R5N chir_1 SI2 O59 O60 O61 both +R5N O40 W12 SING 1.74 0.03 1.74 0.03 +R5N O41 W12 SING 1.74 0.03 1.74 0.03 +R5N O41 W13 SING 1.74 0.03 1.74 0.03 +R5N O42 W13 SING 1.74 0.03 1.74 0.03 +R5N O43 W12 SING 1.74 0.03 1.74 0.03 +R5N O43 W14 SING 1.74 0.03 1.74 0.03 +R5N O44 W13 SING 1.74 0.03 1.74 0.03 +R5N O44 W15 SING 1.74 0.03 1.74 0.03 +R5N O45 W13 SING 1.74 0.03 1.74 0.03 +R5N O45 W16 SING 1.74 0.03 1.74 0.03 +R5N O46 W12 SING 1.74 0.03 1.74 0.03 +R5N O46 W19 SING 1.74 0.03 1.74 0.03 +R5N O47 W14 SING 1.74 0.03 1.74 0.03 +R5N O47 W19 SING 1.74 0.03 1.74 0.03 +R5N O48 W14 SING 1.74 0.03 1.74 0.03 +R5N O49 W14 SING 1.74 0.03 1.74 0.03 +R5N O49 W15 SING 1.74 0.03 1.74 0.03 +R5N O50 W15 SING 1.74 0.03 1.74 0.03 +R5N O51 W15 SING 1.74 0.03 1.74 0.03 +R5N O51 W16 SING 1.74 0.03 1.74 0.03 +R5N O52 W16 SING 1.74 0.03 1.74 0.03 +R5N O53 W16 SING 1.74 0.03 1.74 0.03 +R5N O53 W17 SING 1.74 0.03 1.74 0.03 +R5N O54 W17 SING 1.74 0.03 1.74 0.03 +R5N O55 W17 SING 1.74 0.03 1.74 0.03 +R5N O55 W18 SING 1.74 0.03 1.74 0.03 +R5N O56 W18 SING 1.74 0.03 1.74 0.03 +R5N O57 W18 SING 1.74 0.03 1.74 0.03 +R5N O57 W19 SING 1.74 0.03 1.74 0.03 +R5N O58 W19 SING 1.74 0.03 1.74 0.03 +R5N O59 W12 SING 1.74 0.03 1.74 0.03 +R5N O59 W14 SING 1.74 0.03 1.74 0.03 +R5N O59 W19 SING 1.74 0.03 1.74 0.03 +R5N O59 SI2 SING 1.880 0.04 1.880 0.04 +R5N O60 W13 SING 1.74 0.03 1.74 0.03 +R5N O60 W15 SING 1.74 0.03 1.74 0.03 +R5N O60 W16 SING 1.74 0.03 1.74 0.03 +R5N O60 SI2 DOUB 1.880 0.04 1.880 0.04 +R5N O61 W17 SING 1.74 0.03 1.74 0.03 +R5N O61 W18 SING 1.74 0.03 1.74 0.03 +R5N O61 SI2 SING 1.880 0.04 1.880 0.04 +R5N O62 W20 SING 1.74 0.03 1.74 0.03 +R5N O62 W21 SING 1.74 0.03 1.74 0.03 +R5N O62 W22 SING 1.74 0.03 1.74 0.03 +R5N O62 SI2 SING 1.880 0.04 1.880 0.04 +R5N O63 W14 SING 1.74 0.03 1.74 0.03 +R5N O63 W20 SING 1.74 0.03 1.74 0.03 +R5N O64 W15 SING 1.74 0.03 1.74 0.03 +R5N O64 W20 SING 1.74 0.03 1.74 0.03 +R5N O65 W16 SING 1.74 0.03 1.74 0.03 +R5N O65 W21 SING 1.74 0.03 1.74 0.03 +R5N O66 W17 SING 1.74 0.03 1.74 0.03 +R5N O66 W21 SING 1.74 0.03 1.74 0.03 +R5N O67 W18 SING 1.74 0.03 1.74 0.03 +R5N O67 W22 SING 1.74 0.03 1.74 0.03 +R5N O68 W19 SING 1.74 0.03 1.74 0.03 +R5N O68 W22 SING 1.74 0.03 1.74 0.03 +R5N O69 W20 SING 1.74 0.03 1.74 0.03 +R5N O69 W22 SING 1.74 0.03 1.74 0.03 +R5N O70 W20 SING 1.74 0.03 1.74 0.03 +R5N O71 W20 SING 1.74 0.03 1.74 0.03 +R5N O71 W21 SING 1.74 0.03 1.74 0.03 +R5N O72 W21 SING 1.74 0.03 1.74 0.03 +R5N O73 W21 SING 1.74 0.03 1.74 0.03 +R5N O73 W22 SING 1.74 0.03 1.74 0.03 +R5N O74 W22 SING 1.74 0.03 1.74 0.03 +R5N O75 W12 SING 1.74 0.03 1.74 0.03 +R5N O75 NI1 SING 1.84 0.02 1.84 0.02 +R5N O76 W13 SING 1.74 0.03 1.74 0.03 +R5N O76 NI1 SING 1.84 0.02 1.84 0.02 +R5N O77 W17 SING 1.74 0.03 1.74 0.03 +R5N O77 NI1 SING 1.84 0.02 1.84 0.02 +R5N O78 W18 SING 1.74 0.03 1.74 0.03 +R5N O78 NI1 SING 1.84 0.02 1.84 0.02 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R5N acedrg 290 "dictionary generator" -R5N acedrg_database 12 "data source" -R5N rdkit 2019.09.1 "Chemoinformatics tool" -R5N servalcat 0.4.62 'optimization tool' +R5N acedrg 312 'dictionary generator' +R5N 'acedrg_database' 12 'data source' +R5N servalcat 0.4.93 'optimization tool' +R5N metalCoord 0.1.68 'metal coordination analysis' loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R5N servalcat 0.4.62 'optimization tool' +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R5N O75 NI1 O76 90.0 3.69 +R5N O75 NI1 O77 179.99 3.0 +R5N O75 NI1 O78 90.0 3.69 +R5N O76 NI1 O77 90.0 3.69 +R5N O76 NI1 O78 179.99 3.0 +R5N O77 NI1 O78 90.0 3.69 +R5N O40 W12 O41 89.68 7.0 +R5N O40 W12 O43 89.68 7.0 +R5N O40 W12 O46 89.68 7.0 +R5N O40 W12 O59 168.94 8.32 +R5N O40 W12 O75 89.68 7.0 +R5N O41 W12 O43 89.68 7.0 +R5N O41 W12 O46 168.94 8.32 +R5N O41 W12 O59 89.68 7.0 +R5N O41 W12 O75 89.68 7.0 +R5N O43 W12 O46 89.68 7.0 +R5N O43 W12 O59 89.68 7.0 +R5N O43 W12 O75 168.32 7.43 +R5N O46 W12 O59 89.68 7.0 +R5N O46 W12 O75 89.68 7.0 +R5N O59 W12 O75 89.68 7.0 +R5N O41 W13 O42 89.68 7.0 +R5N O41 W13 O44 89.68 7.0 +R5N O41 W13 O45 168.94 8.32 +R5N O41 W13 O60 89.68 7.0 +R5N O41 W13 O76 89.68 7.0 +R5N O42 W13 O44 89.68 7.0 +R5N O42 W13 O45 89.68 7.0 +R5N O42 W13 O60 168.94 8.32 +R5N O42 W13 O76 89.68 7.0 +R5N O44 W13 O45 89.68 7.0 +R5N O44 W13 O60 89.68 7.0 +R5N O44 W13 O76 168.32 7.43 +R5N O45 W13 O60 89.68 7.0 +R5N O45 W13 O76 89.68 7.0 +R5N O60 W13 O76 89.68 7.0 +R5N O43 W14 O47 89.68 7.0 +R5N O43 W14 O48 89.68 7.0 +R5N O43 W14 O49 89.68 7.0 +R5N O43 W14 O59 89.68 7.0 +R5N O43 W14 O63 168.94 8.32 +R5N O47 W14 O48 89.68 7.0 +R5N O47 W14 O49 168.94 8.32 +R5N O47 W14 O59 89.68 7.0 +R5N O47 W14 O63 89.68 7.0 +R5N O48 W14 O49 89.68 7.0 +R5N O48 W14 O59 168.32 7.43 +R5N O48 W14 O63 89.68 7.0 +R5N O49 W14 O59 89.68 7.0 +R5N O49 W14 O63 89.68 7.0 +R5N O59 W14 O63 89.68 7.0 +R5N O44 W15 O49 89.68 7.0 +R5N O44 W15 O50 89.68 7.0 +R5N O44 W15 O51 89.68 7.0 +R5N O44 W15 O60 89.68 7.0 +R5N O44 W15 O64 168.94 8.32 +R5N O49 W15 O50 89.68 7.0 +R5N O49 W15 O51 168.94 8.32 +R5N O49 W15 O60 89.68 7.0 +R5N O49 W15 O64 89.68 7.0 +R5N O50 W15 O51 89.68 7.0 +R5N O50 W15 O60 168.32 7.43 +R5N O50 W15 O64 89.68 7.0 +R5N O51 W15 O60 89.68 7.0 +R5N O51 W15 O64 89.68 7.0 +R5N O60 W15 O64 89.68 7.0 +R5N O45 W16 O51 89.68 7.0 +R5N O45 W16 O52 89.68 7.0 +R5N O45 W16 O53 89.68 7.0 +R5N O45 W16 O60 89.68 7.0 +R5N O45 W16 O65 168.94 8.32 +R5N O51 W16 O52 89.68 7.0 +R5N O51 W16 O53 168.94 8.32 +R5N O51 W16 O60 89.68 7.0 +R5N O51 W16 O65 89.68 7.0 +R5N O52 W16 O53 89.68 7.0 +R5N O52 W16 O60 168.32 7.43 +R5N O52 W16 O65 89.68 7.0 +R5N O53 W16 O60 89.68 7.0 +R5N O53 W16 O65 89.68 7.0 +R5N O60 W16 O65 89.68 7.0 +R5N O53 W17 O54 89.68 7.0 +R5N O53 W17 O55 168.94 8.32 +R5N O53 W17 O61 89.68 7.0 +R5N O53 W17 O66 89.68 7.0 +R5N O53 W17 O77 89.68 7.0 +R5N O54 W17 O55 89.68 7.0 +R5N O54 W17 O61 168.94 8.32 +R5N O54 W17 O66 89.68 7.0 +R5N O54 W17 O77 89.68 7.0 +R5N O55 W17 O61 89.68 7.0 +R5N O55 W17 O66 89.68 7.0 +R5N O55 W17 O77 89.68 7.0 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O70 168.94 8.32 +R5N O62 W20 O71 89.68 7.0 +R5N O63 W20 O64 89.68 7.0 +R5N O63 W20 O69 89.68 7.0 +R5N O63 W20 O70 89.68 7.0 +R5N O63 W20 O71 168.94 8.32 +R5N O64 W20 O69 168.32 7.43 +R5N O64 W20 O70 89.68 7.0 +R5N O64 W20 O71 89.68 7.0 +R5N O69 W20 O70 89.68 7.0 +R5N O69 W20 O71 89.68 7.0 +R5N O70 W20 O71 89.68 7.0 +R5N O62 W21 O65 89.68 7.0 +R5N O62 W21 O66 89.68 7.0 +R5N O62 W21 O71 89.68 7.0 +R5N O62 W21 O72 168.94 8.32 +R5N O62 W21 O73 89.68 7.0 +R5N O65 W21 O66 89.68 7.0 +R5N O65 W21 O71 89.68 7.0 +R5N O65 W21 O72 89.68 7.0 +R5N O65 W21 O73 168.94 8.32 +R5N O66 W21 O71 168.32 7.43 +R5N O66 W21 O72 89.68 7.0 +R5N O66 W21 O73 89.68 7.0 +R5N O71 W21 O72 89.68 7.0 +R5N O71 W21 O73 89.68 7.0 +R5N O72 W21 O73 89.68 7.0 +R5N O62 W22 O67 89.68 7.0 +R5N O62 W22 O68 89.68 7.0 +R5N O62 W22 O69 89.68 7.0 +R5N O62 W22 O73 89.68 7.0 +R5N O62 W22 O74 168.94 8.32 +R5N O67 W22 O68 89.68 7.0 +R5N O67 W22 O69 168.94 8.32 +R5N O67 W22 O73 89.68 7.0 +R5N O67 W22 O74 89.68 7.0 +R5N O68 W22 O69 89.68 7.0 +R5N O68 W22 O73 168.32 7.43 +R5N O68 W22 O74 89.68 7.0 +R5N O69 W22 O73 89.68 7.0 +R5N O69 W22 O74 89.68 7.0 +R5N O73 W22 O74 89.68 7.0 diff --git a/r/R5Q.cif b/r/R5Q.cif index 010f205ab8..8b1f06080c 100644 --- a/r/R5Q.cif +++ b/r/R5Q.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R5Q R5Q "Co-substituted Keggin silicotungstate" NON-POLYMER 40 40 . data_comp_R5Q - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R5Q W12 W12 W W 11.00 65.708 61.425 32.654 -R5Q W13 W13 W W 11.00 64.099 61.180 35.442 -R5Q W14 W14 W W 11.00 67.712 62.430 33.919 -R5Q W15 W15 W W 11.00 66.123 62.196 36.663 -R5Q W16 W16 W W 11.00 65.198 59.892 37.444 -R5Q W17 W17 W W 11.00 65.724 57.283 35.713 -R5Q W18 W18 W W 11.00 67.047 57.477 33.417 -R5Q W19 W19 W W 11.00 68.079 60.315 32.437 -R5Q W20 W20 W W 11.00 69.048 60.982 36.405 -R5Q W21 W21 W W 11.00 68.144 58.693 37.203 -R5Q W22 W22 W W 11.00 69.445 58.884 34.943 -R5Q CO1 CO1 CO CO 8.00 64.070 58.393 33.318 -R5Q O40 O40 O O -2 64.704 62.181 31.450 -R5Q O41 O41 O O -2 64.486 61.786 33.850 -R5Q O42 O42 O O -2 62.500 61.846 35.269 -R5Q O43 O43 O O -2 66.476 62.980 32.821 -R5Q O44 O44 O O -2 64.512 62.686 36.214 -R5Q O45 O45 O O -2 63.621 60.465 36.962 -R5Q O46 O46 O O -2 66.817 60.930 31.399 -R5Q O47 O47 O O -2 68.757 61.913 32.620 -R5Q O48 O48 O O -2 68.408 64.018 33.774 -R5Q O49 O49 O O -2 66.789 63.025 35.277 -R5Q O50 O50 O O -2 66.234 63.699 37.532 -R5Q O51 O51 O O -2 65.587 61.443 38.143 -R5Q O52 O52 O O -2 64.500 59.424 38.968 -R5Q O53 O53 O O -2 64.857 58.282 36.855 -R5Q O54 O54 O O -2 65.269 55.874 36.627 -R5Q O55 O55 O O -2 66.511 56.253 34.543 -R5Q O56 O56 O O -2 67.706 56.231 32.397 -R5Q O57 O57 O O -2 67.518 58.673 32.233 -R5Q O58 O58 O O -2 69.069 60.100 31.022 -R5Q O59 O59 O OC -1 66.994 60.852 33.691 -R5Q O60 O60 O OC -1 65.685 60.657 35.958 -R5Q O61 O61 O OC -1 66.149 58.486 34.522 -R5Q O62 O62 O OC -1 68.113 59.665 35.755 -R5Q O63 O63 O O -2 68.984 62.097 35.066 -R5Q O64 O64 O O -2 67.776 61.917 37.148 -R5Q O65 O65 O O -2 66.724 59.281 38.036 -R5Q O66 O66 O O -2 67.147 57.344 36.723 -R5Q O67 O67 O O -2 68.628 57.560 34.152 -R5Q O68 O68 O O -2 69.401 59.678 33.387 -R5Q O69 O69 O O -2 70.393 60.165 35.653 -R5Q O70 O70 O O -2 70.194 62.052 37.159 -R5Q O71 O71 O O -2 69.131 59.986 37.836 -R5Q O72 O72 O O -2 68.537 57.788 38.636 -R5Q O73 O73 O O -2 69.495 57.930 36.404 -R5Q O74 O74 O O -2 70.942 58.142 34.458 -R5Q O75 O75 O O -2 64.810 59.973 32.297 -R5Q O76 O76 O O -2 63.442 59.765 34.661 -R5Q O77 O77 O O -2 64.210 57.094 34.866 -R5Q O78 O78 O O -2 65.569 57.296 32.508 -R5Q SI2 SI2 SI SI 0 66.726 59.916 34.976 +R5Q W12 W12 W W 11.00 65.639 61.353 32.717 +R5Q W13 W13 W W 11.00 64.108 61.141 35.313 +R5Q W14 W14 W W 11.00 67.737 62.415 34.062 +R5Q W15 W15 W W 11.00 66.225 62.203 36.631 +R5Q W16 W16 W W 11.00 65.213 59.825 37.419 +R5Q W19 W19 W W 11.00 68.107 60.229 32.520 +R5Q W17 W17 W W 11.00 65.654 57.364 35.756 +R5Q W18 W18 W W 11.00 67.044 57.559 33.394 +R5Q W20 W20 W W 11.00 68.971 61.046 36.414 +R5Q W21 W21 W W 11.00 67.965 58.648 37.201 +R5Q W22 W22 W W 11.00 69.335 58.837 34.876 +R5Q CO1 CO1 CO CO 8.00 64.153 58.580 33.373 +R5Q O40 O40 O O -1 64.729 62.178 31.484 +R5Q O41 O41 O O -2 64.429 61.970 33.812 +R5Q O42 O42 O O -1 62.534 61.875 35.207 +R5Q O43 O43 O O -2 66.486 62.853 32.942 +R5Q O44 O44 O O -2 64.611 62.592 36.127 +R5Q O45 O45 O O -2 63.701 60.492 36.875 +R5Q O46 O46 O O -2 66.850 60.929 31.542 +R5Q O47 O47 O O -2 68.684 61.857 32.715 +R5Q O48 O48 O O -1 68.423 64.002 33.860 +R5Q O49 O49 O O -2 66.742 63.168 35.277 +R5Q O50 O50 O O -1 66.271 63.699 37.518 +R5Q O51 O51 O O -2 65.549 61.419 38.028 +R5Q O52 O52 O O -1 64.460 59.409 38.932 +R5Q O53 O53 O O -2 64.651 58.278 36.851 +R5Q O54 O54 O O -1 65.147 55.930 36.601 +R5Q O55 O55 O O -2 66.435 56.393 34.537 +R5Q O56 O56 O O -1 67.635 56.279 32.374 +R5Q O57 O57 O O -2 67.448 58.668 32.111 +R5Q O58 O58 O O -1 69.089 60.054 31.094 +R5Q O59 O59 O OC -1 67.002 60.865 33.713 +R5Q O60 O60 O OC -1 65.673 60.680 35.967 +R5Q O61 O61 O OC -1 66.161 58.514 34.551 +R5Q O62 O62 O OC -1 68.101 59.670 35.790 +R5Q O63 O63 O O -2 69.133 62.134 35.065 +R5Q O64 O64 O O -2 67.797 61.942 37.336 +R5Q O65 O65 O O -2 66.695 59.319 38.187 +R5Q O66 O66 O O -2 67.094 57.213 36.729 +R5Q O67 O67 O O -2 68.603 57.423 34.163 +R5Q O68 O68 O O -2 69.533 59.716 33.385 +R5Q O69 O69 O O -2 70.230 60.092 35.685 +R5Q O70 O70 O O -1 70.172 62.027 37.202 +R5Q O71 O71 O O -2 69.015 59.926 37.745 +R5Q O72 O72 O O -1 68.386 57.737 38.622 +R5Q O73 O73 O O -2 69.351 57.979 36.389 +R5Q O74 O74 O O -1 70.842 58.075 34.455 +R5Q O75 O75 O O -2 64.738 59.994 32.091 +R5Q O76 O76 O O -2 63.221 59.784 34.663 +R5Q O77 O77 O O -2 64.180 57.190 34.843 +R5Q O78 O78 O O -2 65.545 57.382 32.525 +R5Q SI2 SI2 SI SI 0 66.731 59.942 35.004 loop_ _chem_comp_acedrg.comp_id @@ -129,76 +128,76 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R5Q O40 W12 SING n 1.74 0.03 1.74 0.03 -R5Q O41 W12 SING n 1.74 0.03 1.74 0.03 -R5Q O41 W13 SING n 1.74 0.03 1.74 0.03 -R5Q O42 W13 SING n 1.74 0.03 1.74 0.03 -R5Q O43 W12 SING n 1.74 0.03 1.74 0.03 -R5Q O43 W14 SING n 1.74 0.03 1.74 0.03 -R5Q O44 W13 SING n 1.74 0.03 1.74 0.03 -R5Q O44 W15 SING n 1.74 0.03 1.74 0.03 -R5Q O45 W13 SING n 1.74 0.03 1.74 0.03 -R5Q O45 W16 SING n 1.74 0.03 1.74 0.03 -R5Q O46 W12 SING n 1.74 0.03 1.74 0.03 -R5Q O46 W19 SING n 1.74 0.03 1.74 0.03 -R5Q O47 W14 SING n 1.74 0.03 1.74 0.03 -R5Q O47 W19 SING n 1.74 0.03 1.74 0.03 -R5Q O48 W14 SING n 1.74 0.03 1.74 0.03 -R5Q O49 W14 SING n 1.74 0.03 1.74 0.03 -R5Q O49 W15 SING n 1.74 0.03 1.74 0.03 -R5Q O50 W15 SING n 1.74 0.03 1.74 0.03 -R5Q O51 W15 SING n 1.74 0.03 1.74 0.03 -R5Q O51 W16 SING n 1.74 0.03 1.74 0.03 -R5Q O52 W16 SING n 1.74 0.03 1.74 0.03 -R5Q O53 W16 SING n 1.74 0.03 1.74 0.03 -R5Q O53 W17 SING n 1.74 0.03 1.74 0.03 -R5Q O54 W17 SING n 1.74 0.03 1.74 0.03 -R5Q O55 W17 SING n 1.74 0.03 1.74 0.03 -R5Q O55 W18 SING n 1.74 0.03 1.74 0.03 -R5Q O56 W18 SING n 1.74 0.03 1.74 0.03 -R5Q O57 W18 SING n 1.74 0.03 1.74 0.03 -R5Q O57 W19 SING n 1.74 0.03 1.74 0.03 -R5Q O58 W19 SING n 1.74 0.03 1.74 0.03 -R5Q O59 W12 SING n 1.74 0.03 1.74 0.03 -R5Q O59 W14 SING n 1.74 0.03 1.74 0.03 -R5Q O59 W19 SING n 1.74 0.03 1.74 0.03 -R5Q O60 W13 SING n 1.74 0.03 1.74 0.03 -R5Q O60 W15 SING n 1.74 0.03 1.74 0.03 -R5Q O60 W16 SING n 1.74 0.03 1.74 0.03 -R5Q O61 W17 SING n 1.74 0.03 1.74 0.03 -R5Q O61 W18 SING n 1.74 0.03 1.74 0.03 -R5Q O62 W20 SING n 1.74 0.03 1.74 0.03 -R5Q O62 W21 SING n 1.74 0.03 1.74 0.03 -R5Q O62 W22 SING n 1.74 0.03 1.74 0.03 -R5Q O63 W14 SING n 1.74 0.03 1.74 0.03 -R5Q O63 W20 SING n 1.74 0.03 1.74 0.03 -R5Q O64 W15 SING n 1.74 0.03 1.74 0.03 -R5Q O64 W20 SING n 1.74 0.03 1.74 0.03 -R5Q O65 W16 SING n 1.74 0.03 1.74 0.03 -R5Q O65 W21 SING n 1.74 0.03 1.74 0.03 -R5Q O66 W17 SING n 1.74 0.03 1.74 0.03 -R5Q O66 W21 SING n 1.74 0.03 1.74 0.03 -R5Q O67 W18 SING n 1.74 0.03 1.74 0.03 -R5Q O67 W22 SING n 1.74 0.03 1.74 0.03 -R5Q O68 W19 SING n 1.74 0.03 1.74 0.03 -R5Q O68 W22 SING n 1.74 0.03 1.74 0.03 -R5Q O69 W20 SING n 1.74 0.03 1.74 0.03 -R5Q O69 W22 SING n 1.74 0.03 1.74 0.03 -R5Q O70 W20 SING n 1.74 0.03 1.74 0.03 -R5Q O71 W20 SING n 1.74 0.03 1.74 0.03 -R5Q O71 W21 SING n 1.74 0.03 1.74 0.03 -R5Q O72 W21 SING n 1.74 0.03 1.74 0.03 -R5Q O73 W21 SING n 1.74 0.03 1.74 0.03 -R5Q O73 W22 SING n 1.74 0.03 1.74 0.03 -R5Q O74 W22 SING n 1.74 0.03 1.74 0.03 -R5Q O75 W12 SING n 1.74 0.03 1.74 0.03 -R5Q O75 CO1 SING n 2.02 0.04 2.02 0.04 -R5Q O76 W13 SING n 1.74 0.03 1.74 0.03 -R5Q O76 CO1 SING n 2.02 0.04 2.02 0.04 -R5Q O77 W17 SING n 1.74 0.03 1.74 0.03 -R5Q O77 CO1 SING n 2.02 0.04 2.02 0.04 -R5Q O78 W18 SING n 1.74 0.03 1.74 0.03 -R5Q O78 CO1 SING n 2.02 0.04 2.02 0.04 +R5Q O40 W12 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O41 W13 SINGLE n 1.74 0.03 1.74 0.03 +R5Q O42 W13 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W17 O61 89.68 7.0 +R5Q O53 W17 O66 89.68 7.0 +R5Q O53 W17 O77 89.68 7.0 +R5Q O54 W17 O55 89.68 7.0 +R5Q O54 W17 O61 168.94 8.32 +R5Q O54 W17 O66 89.68 7.0 +R5Q O54 W17 O77 89.68 7.0 +R5Q O55 W17 O61 89.68 7.0 +R5Q O55 W17 O66 89.68 7.0 +R5Q O55 W17 O77 89.68 7.0 +R5Q O61 W17 O66 89.68 7.0 +R5Q O61 W17 O77 89.68 7.0 +R5Q O66 W17 O77 168.32 7.43 +R5Q O55 W18 O56 89.68 7.0 +R5Q O55 W18 O57 168.94 8.32 +R5Q O55 W18 O61 89.68 7.0 +R5Q O55 W18 O67 89.68 7.0 +R5Q O55 W18 O78 89.68 7.0 +R5Q O56 W18 O57 89.68 7.0 +R5Q O56 W18 O61 168.94 8.32 +R5Q O56 W18 O67 89.68 7.0 +R5Q O56 W18 O78 89.68 7.0 +R5Q O57 W18 O61 89.68 7.0 +R5Q O57 W18 O67 89.68 7.0 +R5Q O57 W18 O78 89.68 7.0 +R5Q O61 W18 O67 89.68 7.0 +R5Q O61 W18 O78 89.68 7.0 +R5Q O67 W18 O78 168.32 7.43 +R5Q O46 W19 O47 89.68 7.0 +R5Q O46 W19 O57 89.68 7.0 +R5Q O46 W19 O58 89.68 7.0 +R5Q O46 W19 O59 89.68 7.0 +R5Q O46 W19 O68 168.94 8.32 +R5Q O47 W19 O57 168.94 8.32 +R5Q O47 W19 O58 89.68 7.0 +R5Q O47 W19 O59 89.68 7.0 +R5Q O47 W19 O68 89.68 7.0 +R5Q O57 W19 O58 89.68 7.0 +R5Q O57 W19 O59 89.68 7.0 +R5Q O57 W19 O68 89.68 7.0 +R5Q O58 W19 O59 168.32 7.43 +R5Q O58 W19 O68 89.68 7.0 +R5Q O59 W19 O68 89.68 7.0 +R5Q O62 W20 O63 89.68 7.0 +R5Q O62 W20 O64 89.68 7.0 +R5Q O62 W20 O69 89.68 7.0 +R5Q O62 W20 O70 168.94 8.32 +R5Q O62 W20 O71 89.68 7.0 +R5Q O63 W20 O64 89.68 7.0 +R5Q O63 W20 O69 89.68 7.0 +R5Q O63 W20 O70 89.68 7.0 +R5Q O63 W20 O71 168.94 8.32 +R5Q O64 W20 O69 168.32 7.43 +R5Q O64 W20 O70 89.68 7.0 +R5Q O64 W20 O71 89.68 7.0 +R5Q O69 W20 O70 89.68 7.0 +R5Q O69 W20 O71 89.68 7.0 +R5Q O70 W20 O71 89.68 7.0 +R5Q O62 W21 O65 89.68 7.0 +R5Q O62 W21 O66 89.68 7.0 +R5Q O62 W21 O71 89.68 7.0 +R5Q O62 W21 O72 168.94 8.32 +R5Q O62 W21 O73 89.68 7.0 +R5Q O65 W21 O66 89.68 7.0 +R5Q O65 W21 O71 89.68 7.0 +R5Q O65 W21 O72 89.68 7.0 +R5Q O65 W21 O73 168.94 8.32 +R5Q O66 W21 O71 168.32 7.43 +R5Q O66 W21 O72 89.68 7.0 +R5Q O66 W21 O73 89.68 7.0 +R5Q O71 W21 O72 89.68 7.0 +R5Q O71 W21 O73 89.68 7.0 +R5Q O72 W21 O73 89.68 7.0 +R5Q O62 W22 O67 89.68 7.0 +R5Q O62 W22 O68 89.68 7.0 +R5Q O62 W22 O69 89.68 7.0 +R5Q O62 W22 O73 89.68 7.0 +R5Q O62 W22 O74 168.94 8.32 +R5Q O67 W22 O68 89.68 7.0 +R5Q O67 W22 O69 168.94 8.32 +R5Q O67 W22 O73 89.68 7.0 +R5Q O67 W22 O74 89.68 7.0 +R5Q O68 W22 O69 89.68 7.0 +R5Q O68 W22 O73 168.32 7.43 +R5Q O68 W22 O74 89.68 7.0 +R5Q O69 W22 O73 89.68 7.0 +R5Q O69 W22 O74 89.68 7.0 +R5Q O73 W22 O74 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -415,14 +448,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R5Q acedrg 289 "dictionary generator" -R5Q acedrg_database 12 "data source" -R5Q rdkit 2019.09.1 "Chemoinformatics tool" -R5Q servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R5Q servalcat 0.4.62 'optimization tool' +R5Q acedrg 311 'dictionary generator' +R5Q 'acedrg_database' 12 'data source' +R5Q rdkit 2019.09.1 'Chemoinformatics tool' +R5Q servalcat 0.4.93 'optimization tool' +R5Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R6A.cif b/r/R6A.cif index 46aa893f06..a3c731b750 100644 --- a/r/R6A.cif +++ b/r/R6A.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R6A R6A "RUTHENIUM WIRE, 6 CARBON LINKER" NON-POLYMER 117 54 . data_comp_R6A - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,124 +20,124 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R6A RU RU RU RU 6.00 8.192 15.180 22.437 -R6A CM2 CM2 C CH3 0 3.394 -0.976 25.469 -R6A NNG NNG N NH0 0 2.985 0.212 24.723 -R6A CM1 CM1 C CH3 0 1.604 0.690 24.768 -R6A CNE CNE C CR6 0 3.915 0.892 23.965 -R6A CNF CNF C CR16 0 4.660 1.953 24.516 -R6A CNA CNA C CR6 0 5.603 2.629 23.748 -R6A CNB CNB C CR16 0 5.809 2.284 22.421 -R6A CNC CNC C CR16 0 5.086 1.248 21.872 -R6A CND CND C CR16 0 4.150 0.554 22.618 -R6A OL5 OL5 O O 0 6.306 3.667 24.315 -R6A CL4 CL4 C CH2 0 7.585 3.411 24.938 -R6A CL3 CL3 C CH2 0 8.477 4.608 24.689 -R6A CL2 CL2 C CH2 0 8.190 5.845 25.545 -R6A CL1 CL1 C CH2 0 9.054 7.079 25.265 -R6A CAK CAK C CR66 0 8.561 11.776 25.181 -R6A CAJ CAJ C CR16 0 9.483 11.607 26.272 -R6A CAB CAB C CR66 0 8.483 13.039 24.533 -R6A CAC CAC C CR66 0 9.341 14.123 25.004 -R6A CAH CAH C CR66 0 10.226 13.888 26.082 -R6A CA0 CA0 C CR6 0 7.708 10.707 24.713 -R6A CAI CAI C CR16 0 10.269 12.608 26.694 -R6A CAG CAG C CR16 0 11.041 14.945 26.515 -R6A CAF CAF C CR16 0 10.963 16.151 25.909 -R6A CAE CAE C CR16 0 10.054 16.307 24.858 -R6A NAD NAD N NRD6 -1 9.289 15.332 24.380 -R6A NAA NAA N NRD6 -1 7.615 13.273 23.501 -R6A CAN CAN C CR16 0 6.870 12.252 23.090 -R6A CAM CAM C CR16 0 6.872 10.977 23.663 -R6A NCL NCL N NRD6 -1 6.816 16.798 23.379 -R6A CCK CCK C CH2 0 6.973 18.119 24.056 -R6A CCJ CCJ C CH2 0 6.677 19.298 23.137 -R6A CCI CCI C CR16 0 5.919 19.006 21.902 -R6A CCG CCG C CH1 0 5.544 16.689 22.595 -R6A CCH CCH C CR16 0 5.399 17.823 21.625 -R6A CCF CCF C CH1 0 5.442 15.270 22.010 -R6A CCE CCE C CH2 0 4.004 14.832 21.741 -R6A CCD CCD C CH2 0 3.875 13.820 20.601 -R6A CCC CCC C CH2 0 4.628 14.286 19.363 -R6A CCB CCB C CH2 0 6.105 14.432 19.621 -R6A NCA NCA N NRD6 -1 6.479 15.121 20.897 -R6A NBL NBL N NRD6 -1 9.476 13.681 21.125 -R6A CBK CBK C CH2 0 9.407 12.371 20.384 -R6A CL0 CL0 C CH2 0 8.436 8.235 24.469 -R6A CBJ CBJ C CH2 0 9.209 12.478 18.889 -R6A CBI CBI C CH2 0 9.828 13.697 18.201 -R6A CL5 CL5 C CH2 0 7.658 9.292 25.261 -R6A CBG CBG C CH1 0 10.406 14.644 20.475 -R6A CBH CBH C CH2 0 9.886 14.963 19.084 -R6A CBF CBF C CH1 0 10.616 15.800 21.481 -R6A CBE CBE C CH2 0 12.059 16.293 21.496 -R6A CBD CBD C CH2 0 12.195 17.740 21.965 -R6A CBC CBC C CH2 0 11.269 18.657 21.179 -R6A CBB CBB C CH2 0 9.814 18.296 21.338 -R6A NBA NBA N NRD6 -1 9.489 16.826 21.388 -R6A HM23 HM23 H H 0 2.634 -1.381 25.925 -R6A HM22 HM22 H H 0 4.065 -0.730 26.130 -R6A HM21 HM21 H H 0 3.779 -1.628 24.857 -R6A HM13 HM13 H H 0 1.056 0.118 25.335 -R6A HM12 HM12 H H 0 1.233 0.693 23.869 -R6A HM11 HM11 H H 0 1.586 1.596 25.121 -R6A HNF HNF H H 0 4.520 2.195 25.414 -R6A HNB HNB H H 0 6.448 2.749 21.902 -R6A HNC HNC H H 0 5.232 1.009 20.974 -R6A HND HND H H 0 3.665 -0.151 22.225 -R6A HL61 HL61 H H 0 7.994 2.603 24.553 -R6A HL62 HL62 H H 0 7.465 3.266 25.904 -R6A HL51 HL51 H H 0 8.398 4.859 23.743 -R6A HL52 HL52 H H 0 9.408 4.335 24.842 -R6A HL41 HL41 H H 0 8.308 5.601 26.490 -R6A HL42 HL42 H H 0 7.244 6.090 25.433 -R6A HL31 HL31 H H 0 9.862 6.789 24.786 -R6A HL32 HL32 H H 0 9.363 7.431 26.129 -R6A HAJ HAJ H H 0 9.542 10.779 26.705 -R6A HAI HAI H H 0 10.862 12.463 27.411 -R6A HAG HAG H H 0 11.632 14.815 27.236 -R6A HAF HAF H H 0 11.501 16.869 26.190 -R6A HAE HAE H H 0 10.018 17.143 24.425 -R6A HAN HAN H H 0 6.275 12.405 22.371 -R6A HAM HAM H H 0 6.305 10.300 23.330 -R6A HCK HCK H H 0 7.885 18.190 24.388 -R6A HCK1 HCK1 H H 0 6.371 18.145 24.827 -R6A HCJ HCJ H H 0 7.518 19.715 22.873 -R6A HCJ1 HCJ1 H H 0 6.171 19.968 23.635 -R6A HCI HCI H H 0 5.796 19.700 21.268 -R6A HCG HCG H H 0 4.803 16.804 23.245 -R6A HCH HCH H H 0 4.924 17.697 20.814 -R6A HCF HCF H H 0 5.760 14.670 22.702 -R6A HCE HCE H H 0 3.453 15.619 21.529 -R6A HCE1 HCE1 H H 0 3.645 14.431 22.565 -R6A HCD HCD H H 0 2.925 13.703 20.380 -R6A HCD1 HCD1 H H 0 4.225 12.951 20.896 -R6A HCC HCC H H 0 4.282 15.128 19.069 -R6A HCC1 HCC1 H H 0 4.504 13.654 18.658 -R6A HCB HCB H H 0 6.508 14.911 18.897 -R6A HCB1 HCB1 H H 0 6.500 13.563 19.656 -R6A HBK HBK H H 0 8.683 11.873 20.761 -R6A HBK1 HBK1 H H 0 10.215 11.889 20.562 -R6A HL21 HL21 H H 0 7.839 7.858 23.785 -R6A HL22 HL22 H H 0 9.158 8.684 23.977 -R6A HBJ HBJ H H 0 8.273 12.467 18.713 -R6A HBJ1 HBJ1 H H 0 9.573 11.690 18.492 -R6A HBI HBI H H 0 9.308 13.903 17.393 -R6A HBI1 HBI1 H H 0 10.739 13.472 17.913 -R6A HL11 HL11 H H 0 6.721 9.003 25.271 -R6A HL12 HL12 H H 0 7.926 9.283 26.201 -R6A HBG HBG H H 0 11.272 14.169 20.373 -R6A HBH HBH H H 0 8.986 15.353 19.156 -R6A HBH1 HBH1 H H 0 10.475 15.631 18.665 -R6A HBF HBF H H 0 10.482 15.410 22.357 -R6A HBE HBE H H 0 12.446 16.213 20.595 -R6A HBE1 HBE1 H H 0 12.579 15.712 22.097 -R6A HBD HBD H H 0 13.125 18.032 21.845 -R6A HBD1 HBD1 H H 0 11.983 17.794 22.924 -R6A HBC HBC H H 0 11.493 18.622 20.250 -R6A HBC1 HBC1 H H 0 11.391 19.557 21.475 -R6A HBB HBB H H 0 9.315 18.673 20.614 -R6A HBB1 HBB1 H H 0 9.487 18.679 22.150 +R6A RU RU RU RU 6.00 8.073 14.996 22.421 +R6A CM2 CM2 C CH3 0 4.077 -0.723 25.998 +R6A NNG NNG N NH0 0 3.658 -0.388 24.626 +R6A CM1 CM1 C CH3 0 2.584 -1.228 24.069 +R6A CNE CNE C CR6 0 4.239 0.663 23.898 +R6A CNF CNF C CR16 0 5.254 1.483 24.450 +R6A CNA CNA C CR6 0 5.830 2.528 23.726 +R6A CNB CNB C CR16 0 5.418 2.785 22.432 +R6A CNC CNC C CR16 0 4.438 2.007 21.868 +R6A CND CND C CR16 0 3.852 0.969 22.566 +R6A OL5 OL5 O O 0 6.818 3.428 24.080 +R6A CL4 CL4 C CH2 0 7.502 3.437 25.360 +R6A CL3 CL3 C CH2 0 7.416 4.824 25.967 +R6A CL2 CL2 C CH2 0 7.808 5.995 25.059 +R6A CL1 CL1 C CH2 0 8.778 7.028 25.627 +R6A CAK CAK C CR66 0 8.981 12.007 25.293 +R6A CAJ CAJ C CR16 0 8.966 12.125 26.742 +R6A CAB CAB C CR66 0 8.635 13.147 24.548 +R6A CAC CAC C CR66 0 8.289 14.359 25.202 +R6A CAH CAH C CR66 0 8.285 14.431 26.604 +R6A CA0 CA0 C CR6 0 9.344 10.778 24.540 +R6A CAI CAI C CR16 0 8.637 13.271 27.357 +R6A CAG CAG C CR16 0 7.940 15.654 27.213 +R6A CAF CAF C CR16 0 7.649 16.741 26.439 +R6A CAE CAE C CR16 0 7.676 16.629 25.039 +R6A NAD NAD N NRD6 -1 7.966 15.475 24.439 +R6A NAA NAA N NRD6 -1 8.629 13.130 23.157 +R6A CAN CAN C CR16 0 8.989 12.043 22.487 +R6A CAM CAM C CR16 0 9.389 10.867 23.135 +R6A NCL NCL N NRD6 -1 7.434 16.886 21.880 +R6A CCK CCK C CH2 0 8.294 18.006 21.444 +R6A CCJ CCJ C CH2 0 7.702 19.334 21.872 +R6A CCI CCI C CR16 0 6.235 19.396 21.716 +R6A CCG CCG C CH1 0 5.986 16.932 21.479 +R6A CCH CCH C CR16 0 5.456 18.337 21.548 +R6A CCF CCF C CH1 0 5.142 15.811 22.144 +R6A CCE CCE C CH2 0 4.343 16.134 23.402 +R6A CCD CCD C CH2 0 3.606 14.906 23.989 +R6A CCC CCC C CH2 0 4.525 13.704 24.188 +R6A CCB CCB C CH2 0 5.346 13.398 22.964 +R6A NCA NCA N NRD6 -1 6.018 14.616 22.429 +R6A NBL NBL N NRD6 -1 8.295 14.379 20.411 +R6A CBK CBK C CH2 0 7.177 14.083 19.462 +R6A CL0 CL0 C CH2 0 9.147 8.151 24.658 +R6A CBJ CBJ C CH2 0 7.580 13.150 18.352 +R6A CBI CBI C CH2 0 8.878 13.583 17.681 +R6A CL5 CL5 C CH2 0 9.733 9.458 25.229 +R6A CBG CBG C CH1 0 9.617 14.782 19.829 +R6A CBH CBH C CH2 0 10.007 13.828 18.704 +R6A CBF CBF C CH1 0 10.695 14.917 20.959 +R6A CBE CBE C CH2 0 11.918 15.753 20.598 +R6A CBD CBD C CH2 0 12.938 15.861 21.754 +R6A CBC CBC C CH2 0 12.297 16.341 23.051 +R6A CBB CBB C CH2 0 11.045 15.576 23.392 +R6A NBA NBA N NRD6 -1 10.112 15.470 22.230 +R6A HM23 HM23 H H 0 3.585 -1.488 26.345 +R6A HM22 HM22 H H 0 3.915 0.036 26.585 +R6A HM21 HM21 H H 0 5.025 -0.943 26.008 +R6A HM13 HM13 H H 0 2.280 -1.892 24.712 +R6A HM12 HM12 H H 0 2.909 -1.694 23.278 +R6A HM11 HM11 H H 0 1.824 -0.670 23.826 +R6A HNF HNF H H 0 5.541 1.319 25.326 +R6A HNB HNB H H 0 5.809 3.492 21.941 +R6A HNC HNC H H 0 4.159 2.186 20.987 +R6A HND HND H H 0 3.185 0.462 22.143 +R6A HL61 HL61 H H 0 8.445 3.192 25.229 +R6A HL62 HL62 H H 0 7.106 2.788 25.974 +R6A HL51 HL51 H H 0 7.983 4.840 26.770 +R6A HL52 HL52 H H 0 6.491 4.968 26.267 +R6A HL41 HL41 H H 0 6.984 6.464 24.800 +R6A HL42 HL42 H H 0 8.200 5.639 24.230 +R6A HL31 HL31 H H 0 9.604 6.569 25.898 +R6A HL32 HL32 H H 0 8.379 7.423 26.433 +R6A HAJ HAJ H H 0 9.189 11.385 27.267 +R6A HAI HAI H H 0 8.635 13.312 28.295 +R6A HAG HAG H H 0 7.910 15.722 28.149 +R6A HAF HAF H H 0 7.431 17.561 26.839 +R6A HAE HAE H H 0 7.486 17.389 24.519 +R6A HAN HAN H H 0 8.975 12.055 21.547 +R6A HAM HAM H H 0 9.710 10.142 22.627 +R6A HCK HCK H H 0 8.384 17.981 20.471 +R6A HCK1 HCK1 H H 0 9.181 17.907 21.832 +R6A HCJ HCJ H H 0 8.100 20.053 21.345 +R6A HCJ1 HCJ1 H H 0 7.921 19.501 22.809 +R6A HCI HCI H H 0 5.812 20.243 21.737 +R6A HCG HCG H H 0 5.983 16.743 20.509 +R6A HCH HCH H H 0 4.524 18.477 21.451 +R6A HCF HCF H H 0 4.495 15.496 21.466 +R6A HCE HCE H H 0 3.678 16.827 23.187 +R6A HCE1 HCE1 H H 0 4.951 16.502 24.082 +R6A HCD HCD H H 0 2.872 14.655 23.386 +R6A HCD1 HCD1 H H 0 3.209 15.155 24.852 +R6A HCC HCC H H 0 4.001 12.935 24.404 +R6A HCC1 HCC1 H H 0 5.117 13.874 24.918 +R6A HCB HCB H H 0 4.780 13.038 22.280 +R6A HCB1 HCB1 H H 0 6.003 12.738 23.179 +R6A HBK HBK H H 0 6.871 14.910 19.091 +R6A HBK1 HBK1 H H 0 6.454 13.694 19.952 +R6A HL21 HL21 H H 0 8.341 8.382 24.145 +R6A HL22 HL22 H H 0 9.795 7.788 24.015 +R6A HBJ HBJ H H 0 6.879 13.126 17.704 +R6A HBJ1 HBJ1 H H 0 7.683 12.272 18.712 +R6A HBI HBI H H 0 8.723 14.407 17.169 +R6A HBI1 HBI1 H H 0 9.165 12.888 17.050 +R6A HL11 HL11 H H 0 9.494 9.508 26.180 +R6A HL12 HL12 H H 0 10.714 9.383 25.215 +R6A HBG HBG H H 0 9.473 15.676 19.431 +R6A HBH HBH H H 0 10.788 14.196 18.233 +R6A HBH1 HBH1 H H 0 10.273 12.965 19.097 +R6A HBF HBF H H 0 11.010 14.006 21.185 +R6A HBE HBE H H 0 11.621 16.657 20.345 +R6A HBE1 HBE1 H H 0 12.362 15.353 19.817 +R6A HBD HBD H H 0 13.650 16.485 21.494 +R6A HBD1 HBD1 H H 0 13.351 14.982 21.901 +R6A HBC HBC H H 0 12.077 17.267 22.975 +R6A HBC1 HBC1 H H 0 12.919 16.242 23.770 +R6A HBB HBB H H 0 10.592 16.017 24.109 +R6A HBB1 HBB1 H H 0 11.276 14.694 23.686 loop_ _chem_comp_tree.comp_id @@ -294,20 +293,20 @@ R6A CL4 C(OC[6a])(CCHH)(H)2 R6A CL3 C(CCHH)(CHHO)(H)2 R6A CL2 C(CCHH)2(H)2 R6A CL1 C(CCHH)2(H)2 -R6A CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -R6A CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} -R6A CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} -R6A CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} -R6A CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} -R6A CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} -R6A CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} -R6A CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -R6A CAF C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} -R6A CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -R6A NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R6A NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R6A CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} -R6A CAM C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +R6A CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R6A CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R6A CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R6A CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R6A CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R6A CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R6A CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R6A CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R6A CAF C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +R6A CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R6A NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R6A NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R6A CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R6A CAM C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} R6A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} R6A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} R6A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} @@ -322,10 +321,10 @@ R6A CCB C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} R6A NCA N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,5|H<1>} R6A NBL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|N<2>,2|C<4>,5|H<1>} R6A CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} -R6A CL0 C(CC[6a]HH)(CCHH)(H)2 +R6A CL0 C(CC[6]HH)(CCHH)(H)2 R6A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} R6A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} -R6A CL5 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 +R6A CL5 C(C[6]C[6,6a]C[6])(CCHH)(H)2 R6A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} R6A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} R6A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} @@ -352,13 +351,13 @@ R6A HL41 H(CCCH) R6A HL42 H(CCCH) R6A HL31 H(CCCH) R6A HL32 H(CCCH) -R6A HAJ H(C[6a]C[6a,6a]C[6a]) -R6A HAI H(C[6a]C[6a,6a]C[6a]) -R6A HAG H(C[6a]C[6a,6a]C[6a]) -R6A HAF H(C[6a]C[6a]2) -R6A HAE H(C[6a]C[6a]N[6a]) -R6A HAN H(C[6a]C[6a]N[6a]) -R6A HAM H(C[6a]C[6a]2) +R6A HAJ H(C[6a]C[6,6a]C[6a]) +R6A HAI H(C[6a]C[6,6a]C[6a]) +R6A HAG H(C[6]C[6,6a]C[6]) +R6A HAF H(C[6]C[6]2) +R6A HAE H(C[6]C[6]N[6]) +R6A HAN H(C[6]C[6]N[6]) +R6A HAM H(C[6]C[6]2) R6A HCK H(C[6]C[6]N[6]H) R6A HCK1 H(C[6]C[6]N[6]H) R6A HCJ H(C[6]C[6]2H) @@ -383,8 +382,8 @@ R6A HBJ H(C[6]C[6]2H) R6A HBJ1 H(C[6]C[6]2H) R6A HBI H(C[6]C[6]2H) R6A HBI1 H(C[6]C[6]2H) -R6A HL11 H(CC[6a]CH) -R6A HL12 H(CC[6a]CH) +R6A HL11 H(CC[6]CH) +R6A HL12 H(CC[6]CH) R6A HBG H(C[6]C[6]2N[6]) R6A HBH H(C[6]C[6]2H) R6A HBH1 H(C[6]C[6]2H) @@ -408,12 +407,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R6A NAD RU SING n 2.07 0.06 2.07 0.06 -R6A NAA RU SING n 2.07 0.06 2.07 0.06 -R6A RU NCL SING n 2.07 0.06 2.07 0.06 -R6A RU NCA SING n 2.07 0.06 2.07 0.06 -R6A RU NBL SING n 2.07 0.06 2.07 0.06 -R6A RU NBA SING n 2.07 0.06 2.07 0.06 +R6A NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R6A NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R6A RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R6A RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R6A RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R6A RU NBA SINGLE n 2.07 0.06 2.07 0.06 R6A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 R6A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 R6A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 @@ -428,24 +427,24 @@ R6A OL5 CL4 SINGLE n 1.439 0.0123 1.439 0.0123 R6A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 R6A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 R6A CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 -R6A CL1 CL0 SINGLE n 1.524 0.0119 1.524 0.0119 -R6A CAK CAJ SINGLE y 1.434 0.0100 1.434 0.0100 -R6A CAK CAB SINGLE y 1.413 0.0100 1.413 0.0100 -R6A CAK CA0 DOUBLE y 1.437 0.0102 1.437 0.0102 -R6A CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 -R6A CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 -R6A CAB NAA SINGLE y 1.357 0.0117 1.357 0.0117 -R6A CAC CAH SINGLE y 1.411 0.0106 1.411 0.0106 -R6A CAC NAD SINGLE y 1.358 0.0123 1.358 0.0123 -R6A CAH CAI SINGLE y 1.430 0.0157 1.430 0.0157 -R6A CAH CAG DOUBLE y 1.402 0.0145 1.402 0.0145 -R6A CA0 CAM SINGLE y 1.372 0.0129 1.372 0.0129 -R6A CA0 CL5 SINGLE n 1.510 0.0100 1.510 0.0100 -R6A CAG CAF SINGLE y 1.357 0.0130 1.357 0.0130 -R6A CAF CAE DOUBLE y 1.402 0.0103 1.402 0.0103 -R6A CAE NAD SINGLE y 1.325 0.0104 1.325 0.0104 -R6A NAA CAN SINGLE y 1.325 0.0103 1.325 0.0103 -R6A CAN CAM DOUBLE y 1.403 0.0100 1.403 0.0100 +R6A CL1 CL0 SINGLE n 1.525 0.0100 1.525 0.0100 +R6A CAK CAJ SINGLE y 1.432 0.0169 1.432 0.0169 +R6A CAK CAB SINGLE y 1.398 0.0113 1.398 0.0113 +R6A CAK CA0 DOUBLE n 1.429 0.0200 1.429 0.0200 +R6A CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R6A CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R6A CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R6A CAC CAH SINGLE y 1.404 0.0146 1.404 0.0146 +R6A CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R6A CAH CAI SINGLE y 1.431 0.0129 1.431 0.0129 +R6A CAH CAG DOUBLE n 1.403 0.0133 1.403 0.0133 +R6A CA0 CAM SINGLE n 1.388 0.0156 1.388 0.0156 +R6A CA0 CL5 SINGLE n 1.505 0.0170 1.505 0.0170 +R6A CAG CAF SINGLE n 1.360 0.0140 1.360 0.0140 +R6A CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R6A CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R6A NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R6A CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 R6A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 R6A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 R6A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 @@ -462,7 +461,7 @@ R6A CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 R6A NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 R6A NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 R6A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 -R6A CL0 CL5 SINGLE n 1.527 0.0100 1.527 0.0100 +R6A CL0 CL5 SINGLE n 1.522 0.0200 1.522 0.0200 R6A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 R6A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 R6A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 @@ -491,13 +490,13 @@ R6A CL2 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 R6A CL2 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 R6A CL1 HL31 SINGLE n 1.092 0.0100 0.982 0.0163 R6A CL1 HL32 SINGLE n 1.092 0.0100 0.982 0.0163 -R6A CAJ HAJ SINGLE n 1.085 0.0150 0.937 0.0105 -R6A CAI HAI SINGLE n 1.085 0.0150 0.942 0.0181 -R6A CAG HAG SINGLE n 1.085 0.0150 0.941 0.0175 -R6A CAF HAF SINGLE n 1.085 0.0150 0.941 0.0183 -R6A CAE HAE SINGLE n 1.085 0.0150 0.942 0.0200 -R6A CAN HAN SINGLE n 1.085 0.0150 0.948 0.0194 -R6A CAM HAM SINGLE n 1.085 0.0150 0.943 0.0169 +R6A CAJ HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R6A CAI HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R6A CAG HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R6A CAF HAF SINGLE n 1.085 0.0150 0.938 0.0165 +R6A CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R6A CAN HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R6A CAM HAM SINGLE n 1.085 0.0150 0.942 0.0100 R6A CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 R6A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 R6A CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 @@ -522,8 +521,8 @@ R6A CBJ HBJ SINGLE n 1.092 0.0100 0.955 0.0164 R6A CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 R6A CBI HBI SINGLE n 1.092 0.0100 0.982 0.0118 R6A CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 -R6A CL5 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 -R6A CL5 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 +R6A CL5 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R6A CL5 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 R6A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 R6A CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 R6A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 @@ -544,247 +543,259 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R6A NNG CM2 HM23 109.603 1.50 -R6A NNG CM2 HM22 109.603 1.50 -R6A NNG CM2 HM21 109.603 1.50 -R6A HM23 CM2 HM22 109.349 2.63 -R6A HM23 CM2 HM21 109.349 2.63 -R6A HM22 CM2 HM21 109.349 2.63 -R6A CM2 NNG CM1 117.772 3.00 -R6A CM2 NNG CNE 121.114 1.50 -R6A CM1 NNG CNE 121.114 1.50 -R6A NNG CM1 HM13 109.603 1.50 -R6A NNG CM1 HM12 109.603 1.50 -R6A NNG CM1 HM11 109.603 1.50 -R6A HM13 CM1 HM12 109.349 2.63 -R6A HM13 CM1 HM11 109.349 2.63 -R6A HM12 CM1 HM11 109.349 2.63 -R6A NNG CNE CNF 120.863 1.50 -R6A NNG CNE CND 121.345 1.50 -R6A CNF CNE CND 117.792 1.50 -R6A CNE CNF CNA 120.025 1.50 -R6A CNE CNF HNF 119.499 1.50 -R6A CNA CNF HNF 120.476 1.50 -R6A CNF CNA CNB 120.701 1.50 -R6A CNF CNA OL5 118.898 3.00 -R6A CNB CNA OL5 120.402 3.00 -R6A CNA CNB CNC 119.561 1.50 -R6A CNA CNB HNB 120.159 1.50 -R6A CNC CNB HNB 120.280 1.50 -R6A CNB CNC CND 121.431 1.50 -R6A CNB CNC HNC 119.241 1.50 -R6A CND CNC HNC 119.328 1.50 -R6A CNE CND CNC 120.490 1.50 -R6A CNE CND HND 119.529 1.50 -R6A CNC CND HND 119.981 1.50 -R6A CNA OL5 CL4 118.039 1.50 -R6A OL5 CL4 CL3 108.096 3.00 -R6A OL5 CL4 HL61 109.949 1.50 -R6A OL5 CL4 HL62 109.949 1.50 -R6A CL3 CL4 HL61 110.112 1.50 -R6A CL3 CL4 HL62 110.112 1.50 -R6A HL61 CL4 HL62 108.429 1.50 -R6A CL4 CL3 CL2 113.160 3.00 -R6A CL4 CL3 HL51 108.920 1.50 -R6A CL4 CL3 HL52 108.920 1.50 -R6A CL2 CL3 HL51 108.918 1.50 -R6A CL2 CL3 HL52 108.918 1.50 -R6A HL51 CL3 HL52 107.780 1.50 -R6A CL3 CL2 CL1 113.373 3.00 -R6A CL3 CL2 HL41 108.850 1.50 -R6A CL3 CL2 HL42 108.850 1.50 -R6A CL1 CL2 HL41 108.648 1.50 -R6A CL1 CL2 HL42 108.648 1.50 -R6A HL41 CL2 HL42 107.566 1.82 -R6A CL2 CL1 CL0 114.536 3.00 -R6A CL2 CL1 HL31 108.648 1.50 -R6A CL2 CL1 HL32 108.648 1.50 -R6A CL0 CL1 HL31 108.566 1.50 -R6A CL0 CL1 HL32 108.566 1.50 -R6A HL31 CL1 HL32 107.566 1.82 -R6A CAJ CAK CAB 119.521 1.50 -R6A CAJ CAK CA0 121.748 1.50 -R6A CAB CAK CA0 118.730 1.93 -R6A CAK CAJ CAI 121.406 1.50 -R6A CAK CAJ HAJ 119.067 1.50 -R6A CAI CAJ HAJ 119.527 1.50 -R6A CAK CAB CAC 118.949 1.50 -R6A CAK CAB NAA 121.943 1.50 -R6A CAC CAB NAA 119.108 1.50 -R6A CAB CAC CAH 119.209 1.50 -R6A CAB CAC NAD 118.497 1.50 -R6A CAH CAC NAD 122.294 1.50 -R6A CAC CAH CAI 119.706 1.50 -R6A CAC CAH CAG 117.387 1.50 -R6A CAI CAH CAG 122.906 1.50 -R6A CAK CA0 CAM 118.661 1.50 -R6A CAK CA0 CL5 120.799 2.21 -R6A CAM CA0 CL5 120.540 3.00 -R6A CAJ CAI CAH 121.208 1.50 -R6A CAJ CAI HAI 119.614 1.50 -R6A CAH CAI HAI 119.178 1.50 -R6A CAH CAG CAF 119.906 1.50 -R6A CAH CAG HAG 119.879 1.50 -R6A CAF CAG HAG 120.215 1.50 -R6A CAG CAF CAE 118.847 1.50 -R6A CAG CAF HAF 120.684 1.50 -R6A CAE CAF HAF 120.469 1.50 -R6A CAF CAE NAD 124.025 1.50 -R6A CAF CAE HAE 118.192 1.50 -R6A NAD CAE HAE 117.783 1.50 -R6A CAC NAD CAE 117.541 1.50 -R6A CAB NAA CAN 117.118 1.50 -R6A NAA CAN CAM 124.049 1.50 -R6A NAA CAN HAN 117.817 1.50 -R6A CAM CAN HAN 118.133 1.50 -R6A CA0 CAM CAN 119.498 1.50 -R6A CA0 CAM HAM 119.803 1.50 -R6A CAN CAM HAM 120.699 1.50 -R6A CCK NCL CCG 111.133 2.52 -R6A NCL CCK CCJ 109.396 1.50 -R6A NCL CCK HCK 108.644 3.00 -R6A NCL CCK HCK1 108.644 3.00 -R6A CCJ CCK HCK 109.822 1.50 -R6A CCJ CCK HCK1 109.822 1.50 -R6A HCK CCK HCK1 108.110 1.50 -R6A CCK CCJ CCI 110.905 3.00 -R6A CCK CCJ HCJ 109.796 1.50 -R6A CCK CCJ HCJ1 109.796 1.50 -R6A CCI CCJ HCJ 109.138 2.11 -R6A CCI CCJ HCJ1 109.138 2.11 -R6A HCJ CCJ HCJ1 107.785 1.50 -R6A CCJ CCI CCH 122.775 3.00 -R6A CCJ CCI HCI 118.914 1.50 -R6A CCH CCI HCI 118.311 3.00 -R6A NCL CCG CCH 113.561 3.00 -R6A NCL CCG CCF 109.378 3.00 -R6A NCL CCG HCG 108.335 2.43 -R6A CCH CCG CCF 111.831 3.00 -R6A CCH CCG HCG 108.545 2.95 -R6A CCF CCG HCG 108.654 1.87 -R6A CCI CCH CCG 122.933 2.58 -R6A CCI CCH HCH 118.761 3.00 -R6A CCG CCH HCH 118.306 2.82 -R6A CCG CCF CCE 112.583 3.00 -R6A CCG CCF NCA 109.378 3.00 -R6A CCG CCF HCF 109.196 1.50 -R6A CCE CCF NCA 111.943 3.00 -R6A CCE CCF HCF 108.939 1.69 -R6A NCA CCF HCF 108.335 2.43 -R6A CCF CCE CCD 111.291 3.00 -R6A CCF CCE HCE 109.153 1.50 -R6A CCF CCE HCE1 109.153 1.50 -R6A CCD CCE HCE 109.626 1.50 -R6A CCD CCE HCE1 109.626 1.50 -R6A HCE CCE HCE1 108.240 1.50 -R6A CCE CCD CCC 111.225 1.74 -R6A CCE CCD HCD 109.323 1.50 -R6A CCE CCD HCD1 109.323 1.50 -R6A CCC CCD HCD 109.593 1.50 -R6A CCC CCD HCD1 109.593 1.50 -R6A HCD CCD HCD1 108.037 1.50 -R6A CCD CCC CCB 110.773 2.04 -R6A CCD CCC HCC 109.441 1.50 -R6A CCD CCC HCC1 109.441 1.50 -R6A CCB CCC HCC 108.527 1.50 -R6A CCB CCC HCC1 108.527 1.50 -R6A HCC CCC HCC1 107.996 1.76 -R6A CCC CCB NCA 111.177 1.81 -R6A CCC CCB HCB 109.642 1.50 -R6A CCC CCB HCB1 109.642 1.50 -R6A NCA CCB HCB 108.644 3.00 -R6A NCA CCB HCB1 108.644 3.00 -R6A HCB CCB HCB1 108.110 1.50 -R6A CCF NCA CCB 111.133 2.52 -R6A CBK NBL CBG 111.133 2.52 -R6A NBL CBK CBJ 111.177 1.81 -R6A NBL CBK HBK 108.644 3.00 -R6A NBL CBK HBK1 108.644 3.00 -R6A CBJ CBK HBK 109.642 1.50 -R6A CBJ CBK HBK1 109.642 1.50 -R6A HBK CBK HBK1 108.110 1.50 -R6A CL1 CL0 CL5 113.614 2.15 -R6A CL1 CL0 HL21 108.817 1.50 -R6A CL1 CL0 HL22 108.817 1.50 -R6A CL5 CL0 HL21 109.132 1.50 -R6A CL5 CL0 HL22 109.132 1.50 -R6A HL21 CL0 HL22 107.589 2.31 -R6A CBK CBJ CBI 110.773 2.04 -R6A CBK CBJ HBJ 108.527 1.50 -R6A CBK CBJ HBJ1 108.527 1.50 -R6A CBI CBJ HBJ 109.441 1.50 -R6A CBI CBJ HBJ1 109.441 1.50 -R6A HBJ CBJ HBJ1 107.996 1.76 -R6A CBJ CBI CBH 111.225 1.74 -R6A CBJ CBI HBI 109.593 1.50 -R6A CBJ CBI HBI1 109.593 1.50 -R6A CBH CBI HBI 109.323 1.50 -R6A CBH CBI HBI1 109.323 1.50 -R6A HBI CBI HBI1 108.037 1.50 -R6A CA0 CL5 CL0 115.409 3.00 -R6A CA0 CL5 HL11 108.183 3.00 -R6A CA0 CL5 HL12 108.183 3.00 -R6A CL0 CL5 HL11 108.607 2.79 -R6A CL0 CL5 HL12 108.607 2.79 -R6A HL11 CL5 HL12 107.721 3.00 -R6A NBL CBG CBH 111.943 3.00 -R6A NBL CBG CBF 109.378 3.00 -R6A NBL CBG HBG 108.335 2.43 -R6A CBH CBG CBF 112.583 3.00 -R6A CBH CBG HBG 108.939 1.69 -R6A CBF CBG HBG 109.106 1.60 -R6A CBI CBH CBG 111.291 3.00 -R6A CBI CBH HBH 109.626 1.50 -R6A CBI CBH HBH1 109.626 1.50 -R6A CBG CBH HBH 109.153 1.50 -R6A CBG CBH HBH1 109.153 1.50 -R6A HBH CBH HBH1 108.240 1.50 -R6A CBG CBF CBE 112.583 3.00 -R6A CBG CBF NBA 109.378 3.00 -R6A CBG CBF HBF 109.106 1.60 -R6A CBE CBF NBA 111.943 3.00 -R6A CBE CBF HBF 108.939 1.69 -R6A NBA CBF HBF 108.335 2.43 -R6A CBF CBE CBD 111.291 3.00 -R6A CBF CBE HBE 109.153 1.50 -R6A CBF CBE HBE1 109.153 1.50 -R6A CBD CBE HBE 109.626 1.50 -R6A CBD CBE HBE1 109.626 1.50 -R6A HBE CBE HBE1 108.240 1.50 -R6A CBE CBD CBC 111.225 1.74 -R6A CBE CBD HBD 109.323 1.50 -R6A CBE CBD HBD1 109.323 1.50 -R6A CBC CBD HBD 109.593 1.50 -R6A CBC CBD HBD1 109.593 1.50 -R6A HBD CBD HBD1 108.037 1.50 -R6A CBD CBC CBB 110.773 2.04 -R6A CBD CBC HBC 109.441 1.50 -R6A CBD CBC HBC1 109.441 1.50 -R6A CBB CBC HBC 108.527 1.50 -R6A CBB CBC HBC1 108.527 1.50 -R6A HBC CBC HBC1 107.996 1.76 -R6A CBC CBB NBA 111.177 1.81 -R6A CBC CBB HBB 109.642 1.50 -R6A CBC CBB HBB1 109.642 1.50 -R6A NBA CBB HBB 108.644 3.00 -R6A NBA CBB HBB1 108.644 3.00 -R6A HBB CBB HBB1 108.110 1.50 -R6A CBF NBA CBB 111.133 2.52 -R6A NBL RU NAD 90.003 2.689 -R6A NBL RU NAA 90.003 2.689 -R6A NBL RU NCL 180.0 3.121 -R6A NBL RU NCA 90.003 2.689 -R6A NBL RU NBA 90.003 2.689 -R6A NAD RU NAA 90.003 2.689 -R6A NAD RU NCL 90.003 2.689 -R6A NAD RU NCA 180.0 3.121 -R6A NAD RU NBA 90.003 2.689 -R6A NAA RU NCL 90.003 2.689 -R6A NAA RU NCA 90.003 2.689 -R6A NAA RU NBA 180.0 3.121 -R6A NCL RU NCA 90.003 2.689 -R6A NCL RU NBA 90.003 2.689 -R6A NCA RU NBA 90.003 2.689 +R6A RU NAD CAC 120.8630 5.0 +R6A RU NAD CAE 120.8630 5.0 +R6A RU NAA CAB 120.7070 5.0 +R6A RU NAA CAN 120.7070 5.0 +R6A RU NCL CCK 109.47 5.0 +R6A RU NCL CCG 109.47 5.0 +R6A RU NCA CCF 109.47 5.0 +R6A RU NCA CCB 109.47 5.0 +R6A RU NBL CBK 109.47 5.0 +R6A RU NBL CBG 109.47 5.0 +R6A RU NBA CBF 109.47 5.0 +R6A RU NBA CBB 109.47 5.0 +R6A NNG CM2 HM23 109.603 1.50 +R6A NNG CM2 HM22 109.603 1.50 +R6A NNG CM2 HM21 109.603 1.50 +R6A HM23 CM2 HM22 109.349 2.63 +R6A HM23 CM2 HM21 109.349 2.63 +R6A HM22 CM2 HM21 109.349 2.63 +R6A CM2 NNG CM1 117.772 3.00 +R6A CM2 NNG CNE 121.114 1.50 +R6A CM1 NNG CNE 121.114 1.50 +R6A NNG CM1 HM13 109.603 1.50 +R6A NNG CM1 HM12 109.603 1.50 +R6A NNG CM1 HM11 109.603 1.50 +R6A HM13 CM1 HM12 109.349 2.63 +R6A HM13 CM1 HM11 109.349 2.63 +R6A HM12 CM1 HM11 109.349 2.63 +R6A NNG CNE CNF 120.863 1.50 +R6A NNG CNE CND 121.345 1.50 +R6A CNF CNE CND 117.792 1.50 +R6A CNE CNF CNA 120.025 1.50 +R6A CNE CNF HNF 119.499 1.50 +R6A CNA CNF HNF 120.476 1.50 +R6A CNF CNA CNB 120.701 1.50 +R6A CNF CNA OL5 118.898 3.00 +R6A CNB CNA OL5 120.402 3.00 +R6A CNA CNB CNC 119.561 1.50 +R6A CNA CNB HNB 120.159 1.50 +R6A CNC CNB HNB 120.280 1.50 +R6A CNB CNC CND 121.431 1.50 +R6A CNB CNC HNC 119.241 1.50 +R6A CND CNC HNC 119.328 1.50 +R6A CNE CND CNC 120.490 1.50 +R6A CNE CND HND 119.529 1.50 +R6A CNC CND HND 119.981 1.50 +R6A CNA OL5 CL4 118.039 1.50 +R6A OL5 CL4 CL3 108.096 3.00 +R6A OL5 CL4 HL61 109.949 1.50 +R6A OL5 CL4 HL62 109.949 1.50 +R6A CL3 CL4 HL61 110.112 1.50 +R6A CL3 CL4 HL62 110.112 1.50 +R6A HL61 CL4 HL62 108.429 1.50 +R6A CL4 CL3 CL2 113.160 3.00 +R6A CL4 CL3 HL51 108.920 1.50 +R6A CL4 CL3 HL52 108.920 1.50 +R6A CL2 CL3 HL51 108.918 1.50 +R6A CL2 CL3 HL52 108.918 1.50 +R6A HL51 CL3 HL52 107.780 1.50 +R6A CL3 CL2 CL1 113.373 3.00 +R6A CL3 CL2 HL41 108.850 1.50 +R6A CL3 CL2 HL42 108.850 1.50 +R6A CL1 CL2 HL41 108.648 1.50 +R6A CL1 CL2 HL42 108.648 1.50 +R6A HL41 CL2 HL42 107.566 1.82 +R6A CL2 CL1 CL0 115.267 3.00 +R6A CL2 CL1 HL31 108.648 1.50 +R6A CL2 CL1 HL32 108.648 1.50 +R6A CL0 CL1 HL31 108.457 1.50 +R6A CL0 CL1 HL32 108.457 1.50 +R6A HL31 CL1 HL32 107.566 1.82 +R6A CAJ CAK CAB 118.845 1.90 +R6A CAJ CAK CA0 121.569 1.59 +R6A CAB CAK CA0 119.586 1.84 +R6A CAK CAJ CAI 121.597 1.50 +R6A CAK CAJ HAJ 118.931 1.50 +R6A CAI CAJ HAJ 119.472 1.50 +R6A CAK CAB CAC 119.919 1.50 +R6A CAK CAB NAA 121.249 1.50 +R6A CAC CAB NAA 118.831 1.50 +R6A CAB CAC CAH 119.919 1.50 +R6A CAB CAC NAD 119.143 1.50 +R6A CAH CAC NAD 120.938 1.50 +R6A CAC CAH CAI 118.845 1.90 +R6A CAC CAH CAG 119.392 3.00 +R6A CAI CAH CAG 121.762 1.50 +R6A CAK CA0 CAM 118.724 1.50 +R6A CAK CA0 CL5 119.375 1.71 +R6A CAM CA0 CL5 121.901 3.00 +R6A CAJ CAI CAH 120.873 1.50 +R6A CAJ CAI HAI 119.676 1.50 +R6A CAH CAI HAI 119.451 1.50 +R6A CAH CAG CAF 119.673 1.50 +R6A CAH CAG HAG 120.113 1.50 +R6A CAF CAG HAG 120.214 1.50 +R6A CAG CAF CAE 120.231 3.00 +R6A CAG CAF HAF 119.970 1.50 +R6A CAE CAF HAF 119.799 1.50 +R6A CAF CAE NAD 121.492 3.00 +R6A CAF CAE HAE 119.078 1.50 +R6A NAD CAE HAE 119.430 1.50 +R6A CAC NAD CAE 118.274 1.84 +R6A CAB NAA CAN 118.586 1.84 +R6A NAA CAN CAM 121.804 3.00 +R6A NAA CAN HAN 119.274 1.50 +R6A CAM CAN HAN 118.922 1.50 +R6A CA0 CAM CAN 120.051 2.73 +R6A CA0 CAM HAM 119.613 1.50 +R6A CAN CAM HAM 120.336 1.50 +R6A CCK NCL CCG 111.133 2.52 +R6A NCL CCK CCJ 109.396 1.50 +R6A NCL CCK HCK 108.644 3.00 +R6A NCL CCK HCK1 108.644 3.00 +R6A CCJ CCK HCK 109.822 1.50 +R6A CCJ CCK HCK1 109.822 1.50 +R6A HCK CCK HCK1 108.110 1.50 +R6A CCK CCJ CCI 110.905 3.00 +R6A CCK CCJ HCJ 109.796 1.50 +R6A CCK CCJ HCJ1 109.796 1.50 +R6A CCI CCJ HCJ 109.138 2.11 +R6A CCI CCJ HCJ1 109.138 2.11 +R6A HCJ CCJ HCJ1 107.785 1.50 +R6A CCJ CCI CCH 122.775 3.00 +R6A CCJ CCI HCI 118.914 1.50 +R6A CCH CCI HCI 118.311 3.00 +R6A NCL CCG CCH 113.561 3.00 +R6A NCL CCG CCF 109.378 3.00 +R6A NCL CCG HCG 108.335 2.43 +R6A CCH CCG CCF 111.831 3.00 +R6A CCH CCG HCG 108.545 2.95 +R6A CCF CCG HCG 108.654 1.87 +R6A CCI CCH CCG 122.933 2.58 +R6A CCI CCH HCH 118.761 3.00 +R6A CCG CCH HCH 118.306 2.82 +R6A CCG CCF CCE 112.583 3.00 +R6A CCG CCF NCA 109.378 3.00 +R6A CCG CCF HCF 109.196 1.50 +R6A CCE CCF NCA 111.943 3.00 +R6A CCE CCF HCF 108.939 1.69 +R6A NCA CCF HCF 108.335 2.43 +R6A CCF CCE CCD 111.291 3.00 +R6A CCF CCE HCE 109.153 1.50 +R6A CCF CCE HCE1 109.153 1.50 +R6A CCD CCE HCE 109.626 1.50 +R6A CCD CCE HCE1 109.626 1.50 +R6A HCE CCE HCE1 108.240 1.50 +R6A CCE CCD CCC 111.225 1.74 +R6A CCE CCD HCD 109.323 1.50 +R6A CCE CCD HCD1 109.323 1.50 +R6A CCC CCD HCD 109.593 1.50 +R6A CCC CCD HCD1 109.593 1.50 +R6A HCD CCD HCD1 108.037 1.50 +R6A CCD CCC CCB 110.773 2.04 +R6A CCD CCC HCC 109.441 1.50 +R6A CCD CCC HCC1 109.441 1.50 +R6A CCB CCC HCC 108.527 1.50 +R6A CCB CCC HCC1 108.527 1.50 +R6A HCC CCC HCC1 107.996 1.76 +R6A CCC CCB NCA 111.177 1.81 +R6A CCC CCB HCB 109.642 1.50 +R6A CCC CCB HCB1 109.642 1.50 +R6A NCA CCB HCB 108.644 3.00 +R6A NCA CCB HCB1 108.644 3.00 +R6A HCB CCB HCB1 108.110 1.50 +R6A CCF NCA CCB 111.133 2.52 +R6A CBK NBL CBG 111.133 2.52 +R6A NBL CBK CBJ 111.177 1.81 +R6A NBL CBK HBK 108.644 3.00 +R6A NBL CBK HBK1 108.644 3.00 +R6A CBJ CBK HBK 109.642 1.50 +R6A CBJ CBK HBK1 109.642 1.50 +R6A HBK CBK HBK1 108.110 1.50 +R6A CL1 CL0 CL5 114.825 3.00 +R6A CL1 CL0 HL21 108.552 1.50 +R6A CL1 CL0 HL22 108.552 1.50 +R6A CL5 CL0 HL21 108.800 1.50 +R6A CL5 CL0 HL22 108.800 1.50 +R6A HL21 CL0 HL22 107.600 1.65 +R6A CBK CBJ CBI 110.773 2.04 +R6A CBK CBJ HBJ 108.527 1.50 +R6A CBK CBJ HBJ1 108.527 1.50 +R6A CBI CBJ HBJ 109.441 1.50 +R6A CBI CBJ HBJ1 109.441 1.50 +R6A HBJ CBJ HBJ1 107.996 1.76 +R6A CBJ CBI CBH 111.225 1.74 +R6A CBJ CBI HBI 109.593 1.50 +R6A CBJ CBI HBI1 109.593 1.50 +R6A CBH CBI HBI 109.323 1.50 +R6A CBH CBI HBI1 109.323 1.50 +R6A HBI CBI HBI1 108.037 1.50 +R6A CA0 CL5 CL0 113.907 3.00 +R6A CA0 CL5 HL11 108.837 1.50 +R6A CA0 CL5 HL12 108.837 1.50 +R6A CL0 CL5 HL11 108.780 1.50 +R6A CL0 CL5 HL12 108.780 1.50 +R6A HL11 CL5 HL12 107.681 2.99 +R6A NBL CBG CBH 111.943 3.00 +R6A NBL CBG CBF 109.378 3.00 +R6A NBL CBG HBG 108.335 2.43 +R6A CBH CBG CBF 112.583 3.00 +R6A CBH CBG HBG 108.939 1.69 +R6A CBF CBG HBG 109.106 1.60 +R6A CBI CBH CBG 111.291 3.00 +R6A CBI CBH HBH 109.626 1.50 +R6A CBI CBH HBH1 109.626 1.50 +R6A CBG CBH HBH 109.153 1.50 +R6A CBG CBH HBH1 109.153 1.50 +R6A HBH CBH HBH1 108.240 1.50 +R6A CBG CBF CBE 112.583 3.00 +R6A CBG CBF NBA 109.378 3.00 +R6A CBG CBF HBF 109.106 1.60 +R6A CBE CBF NBA 111.943 3.00 +R6A CBE CBF HBF 108.939 1.69 +R6A NBA CBF HBF 108.335 2.43 +R6A CBF CBE CBD 111.291 3.00 +R6A CBF CBE HBE 109.153 1.50 +R6A CBF CBE HBE1 109.153 1.50 +R6A CBD CBE HBE 109.626 1.50 +R6A CBD CBE HBE1 109.626 1.50 +R6A HBE CBE HBE1 108.240 1.50 +R6A CBE CBD CBC 111.225 1.74 +R6A CBE CBD HBD 109.323 1.50 +R6A CBE CBD HBD1 109.323 1.50 +R6A CBC CBD HBD 109.593 1.50 +R6A CBC CBD HBD1 109.593 1.50 +R6A HBD CBD HBD1 108.037 1.50 +R6A CBD CBC CBB 110.773 2.04 +R6A CBD CBC HBC 109.441 1.50 +R6A CBD CBC HBC1 109.441 1.50 +R6A CBB CBC HBC 108.527 1.50 +R6A CBB CBC HBC1 108.527 1.50 +R6A HBC CBC HBC1 107.996 1.76 +R6A CBC CBB NBA 111.177 1.81 +R6A CBC CBB HBB 109.642 1.50 +R6A CBC CBB HBB1 109.642 1.50 +R6A NBA CBB HBB 108.644 3.00 +R6A NBA CBB HBB1 108.644 3.00 +R6A HBB CBB HBB1 108.110 1.50 +R6A CBF NBA CBB 111.133 2.52 +R6A NAD RU NAA 90.0 2.69 +R6A NAD RU NCL 90.0 2.69 +R6A NAD RU NCA 90.0 2.69 +R6A NAD RU NBL 180.0 3.12 +R6A NAD RU NBA 90.0 2.69 +R6A NAA RU NCL 180.0 3.12 +R6A NAA RU NCA 90.0 2.69 +R6A NAA RU NBL 90.0 2.69 +R6A NAA RU NBA 90.0 2.69 +R6A NCL RU NCA 90.0 2.69 +R6A NCL RU NBL 90.0 2.69 +R6A NCL RU NBA 90.0 2.69 +R6A NCA RU NBL 90.0 2.69 +R6A NCA RU NBA 180.0 3.12 +R6A NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -796,85 +807,65 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R6A sp2_sp3_25 CM1 NNG CM2 HM23 0.000 20.0 6 -R6A sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 -R6A sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 -R6A sp3_sp3_139 CL0 CL1 CL2 CL3 180.000 10.0 3 -R6A sp3_sp3_148 CL5 CL0 CL1 CL2 180.000 10.0 3 -R6A const_17 CAI CAJ CAK CAB 0.000 0.0 1 -R6A const_20 HAJ CAJ CAK CA0 0.000 0.0 1 -R6A const_sp2_sp2_1 CAC CAB CAK CAJ 0.000 0.0 1 -R6A const_sp2_sp2_4 NAA CAB CAK CA0 0.000 0.0 1 -R6A const_85 CAM CA0 CAK CAB 0.000 0.0 1 -R6A const_88 CL5 CA0 CAK CAJ 0.000 0.0 1 -R6A const_21 CAH CAI CAJ CAK 0.000 0.0 1 -R6A const_24 HAI CAI CAJ HAJ 0.000 0.0 1 -R6A const_33 CAK CAB CAC CAH 0.000 0.0 1 -R6A const_36 NAA CAB CAC NAD 0.000 0.0 1 -R6A const_sp2_sp2_5 CAK CAB NAA CAN 0.000 0.0 1 -R6A const_29 CAB CAC CAH CAI 0.000 0.0 1 -R6A const_32 NAD CAC CAH CAG 0.000 0.0 1 -R6A const_89 CAH CAC NAD CAE 0.000 0.0 1 -R6A const_25 CAC CAH CAI CAJ 0.000 0.0 1 -R6A const_28 CAG CAH CAI HAI 0.000 0.0 1 -R6A const_37 CAF CAG CAH CAC 0.000 0.0 1 -R6A const_40 HAG CAG CAH CAI 0.000 0.0 1 -R6A const_13 CAK CA0 CAM CAN 0.000 0.0 1 -R6A const_16 CL5 CA0 CAM HAM 0.000 0.0 1 -R6A sp2_sp3_38 CAK CA0 CL5 CL0 -90.000 20.0 6 -R6A sp2_sp3_31 CM2 NNG CM1 HM13 0.000 20.0 6 -R6A sp2_sp2_75 CNF CNE NNG CM2 180.000 5.0 2 -R6A sp2_sp2_78 CND CNE NNG CM1 180.000 5.0 2 -R6A const_41 CAE CAF CAG CAH 0.000 0.0 1 -R6A const_44 HAF CAF CAG HAG 0.000 0.0 1 -R6A const_45 NAD CAE CAF CAG 0.000 0.0 1 -R6A const_48 HAE CAE CAF HAF 0.000 0.0 1 -R6A const_49 CAF CAE NAD CAC 0.000 0.0 1 -R6A const_sp2_sp2_7 CAM CAN NAA CAB 0.000 0.0 1 -R6A const_sp2_sp2_9 CA0 CAM CAN NAA 0.000 0.0 1 -R6A const_12 HAM CAM CAN HAN 0.000 0.0 1 -R6A sp2_sp3_10 CCG NCL CCK CCJ 0.000 20.0 6 -R6A sp2_sp3_43 CCK NCL CCG CCH 0.000 20.0 6 -R6A sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 -R6A sp2_sp3_13 CCH CCI CCJ CCK 0.000 20.0 6 -R6A sp2_sp2_51 CCG CCH CCI CCJ 0.000 5.0 1 -R6A sp2_sp2_54 HCH CCH CCI HCI 0.000 5.0 1 -R6A sp2_sp3_19 CCI CCH CCG NCL 0.000 20.0 6 -R6A sp3_sp3_157 CCE CCF CCG NCL 180.000 10.0 3 -R6A sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 -R6A sp2_sp3_47 CCB NCA CCF CCG 120.000 20.0 6 -R6A sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 -R6A sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 -R6A sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 -R6A sp2_sp3_7 CCF NCA CCB CCC 0.000 20.0 6 -R6A const_55 CND CNE CNF CNA 0.000 0.0 1 -R6A const_58 NNG CNE CNF HNF 0.000 0.0 1 -R6A const_79 CNC CND CNE CNF 0.000 0.0 1 -R6A const_82 HND CND CNE NNG 0.000 0.0 1 -R6A sp2_sp3_4 CBG NBL CBK CBJ 0.000 20.0 6 -R6A sp2_sp3_49 CBK NBL CBG CBH 0.000 20.0 6 -R6A sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 -R6A sp3_sp3_166 CL1 CL0 CL5 CA0 180.000 10.0 3 -R6A sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 -R6A sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 -R6A sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 -R6A sp3_sp3_175 CBE CBF CBG NBL 180.000 10.0 3 -R6A sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 -R6A sp2_sp3_53 CBB NBA CBF CBG 120.000 20.0 6 -R6A sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 -R6A const_59 CNB CNA CNF CNE 0.000 0.0 1 -R6A const_62 OL5 CNA CNF HNF 0.000 0.0 1 -R6A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 -R6A sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 -R6A sp2_sp3_1 CBF NBA CBB CBC 0.000 20.0 6 -R6A const_63 CNF CNA CNB CNC 0.000 0.0 1 -R6A const_66 OL5 CNA CNB HNB 0.000 0.0 1 -R6A sp2_sp2_83 CNF CNA OL5 CL4 180.000 5.0 2 -R6A const_67 CNA CNB CNC CND 0.000 0.0 1 -R6A const_70 HNB CNB CNC HNC 0.000 0.0 1 -R6A const_71 CNB CNC CND CNE 0.000 0.0 1 -R6A const_74 HNC CNC CND HND 0.000 0.0 1 -R6A sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 +R6A sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R6A sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R6A sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R6A sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R6A sp3_sp3_4 CL5 CL0 CL1 CL2 180.000 10.0 3 +R6A const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R6A const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R6A sp2_sp2_1 CL5 CA0 CAK CAJ 0.000 5.0 1 +R6A const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R6A const_3 CAK CAB CAC CAH 0.000 0.0 1 +R6A sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R6A const_4 CAB CAC CAH CAI 0.000 0.0 1 +R6A sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R6A const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R6A sp2_sp2_4 CAF CAG CAH CAC 0.000 5.0 1 +R6A sp2_sp2_5 CL5 CA0 CAM CAN 180.000 5.0 1 +R6A sp2_sp3_2 CAK CA0 CL5 CL0 -90.000 20.0 6 +R6A sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R6A sp2_sp2_6 CNF CNE NNG CM2 180.000 5.0 2 +R6A sp2_sp2_7 CAE CAF CAG CAH 0.000 5.0 1 +R6A sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R6A sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R6A sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R6A sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R6A sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R6A sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R6A sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R6A sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R6A sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R6A sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R6A sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R6A sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R6A sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R6A sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R6A sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R6A sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R6A sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R6A const_6 NNG CNE CNF CNA 180.000 0.0 1 +R6A const_7 CNC CND CNE NNG 180.000 0.0 1 +R6A sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R6A sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R6A sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R6A sp3_sp3_12 CL1 CL0 CL5 CA0 180.000 10.0 3 +R6A sp3_sp3_13 CBH CBI CBJ CBK 60.000 10.0 3 +R6A sp3_sp3_14 CBG CBH CBI CBJ -60.000 10.0 3 +R6A sp3_sp3_15 NBL CBG CBH CBI 60.000 10.0 3 +R6A sp3_sp3_16 CBE CBF CBG NBL 180.000 10.0 3 +R6A sp3_sp3_17 CBD CBE CBF CBG 180.000 10.0 3 +R6A sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R6A sp3_sp3_18 CBC CBD CBE CBF -60.000 10.0 3 +R6A const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R6A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 +R6A sp3_sp3_20 NBA CBB CBC CBD -60.000 10.0 3 +R6A sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R6A const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R6A sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R6A const_10 CNA CNB CNC CND 0.000 0.0 1 +R6A const_11 CNB CNC CND CNE 0.000 0.0 1 +R6A sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -884,9 +875,9 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R6A chir_1 CCG NCL CCF CCH positive -R6A chir_2 CCF NCA CCG CCE negative -R6A chir_3 CBG NBL CBF CBH positive +R6A chir_1 CCG NCL CCF CCH negative +R6A chir_2 CCF NCA CCG CCE positive +R6A chir_3 CBG NBL CBF CBH negative R6A chir_4 CBF NBA CBG CBE negative loop_ @@ -894,64 +885,74 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R6A plan-1 CA0 0.020 -R6A plan-1 CAB 0.020 -R6A plan-1 CAC 0.020 -R6A plan-1 CAG 0.020 -R6A plan-1 CAH 0.020 -R6A plan-1 CAI 0.020 -R6A plan-1 CAJ 0.020 -R6A plan-1 CAK 0.020 -R6A plan-1 HAI 0.020 -R6A plan-1 HAJ 0.020 -R6A plan-1 NAA 0.020 -R6A plan-1 NAD 0.020 -R6A plan-2 CA0 0.020 -R6A plan-2 CAB 0.020 -R6A plan-2 CAC 0.020 -R6A plan-2 CAJ 0.020 -R6A plan-2 CAK 0.020 -R6A plan-2 CAM 0.020 -R6A plan-2 CAN 0.020 -R6A plan-2 CL5 0.020 -R6A plan-2 HAM 0.020 -R6A plan-2 HAN 0.020 -R6A plan-2 NAA 0.020 -R6A plan-3 CAB 0.020 -R6A plan-3 CAC 0.020 -R6A plan-3 CAE 0.020 -R6A plan-3 CAF 0.020 -R6A plan-3 CAG 0.020 -R6A plan-3 CAH 0.020 -R6A plan-3 CAI 0.020 -R6A plan-3 HAE 0.020 -R6A plan-3 HAF 0.020 -R6A plan-3 HAG 0.020 -R6A plan-3 NAD 0.020 -R6A plan-4 CNA 0.020 -R6A plan-4 CNB 0.020 -R6A plan-4 CNC 0.020 -R6A plan-4 CND 0.020 -R6A plan-4 CNE 0.020 -R6A plan-4 CNF 0.020 -R6A plan-4 HNB 0.020 -R6A plan-4 HNC 0.020 -R6A plan-4 HND 0.020 -R6A plan-4 HNF 0.020 -R6A plan-4 NNG 0.020 -R6A plan-4 OL5 0.020 -R6A plan-5 CM1 0.020 -R6A plan-5 CM2 0.020 -R6A plan-5 CNE 0.020 -R6A plan-5 NNG 0.020 -R6A plan-6 CCH 0.020 -R6A plan-6 CCI 0.020 -R6A plan-6 CCJ 0.020 -R6A plan-6 HCI 0.020 -R6A plan-7 CCG 0.020 -R6A plan-7 CCH 0.020 -R6A plan-7 CCI 0.020 -R6A plan-7 HCH 0.020 +R6A plan-12 RU 0.060 +R6A plan-12 NAD 0.060 +R6A plan-12 CAC 0.060 +R6A plan-12 CAE 0.060 +R6A plan-13 RU 0.060 +R6A plan-13 NAA 0.060 +R6A plan-13 CAB 0.060 +R6A plan-13 CAN 0.060 +R6A plan-1 CA0 0.020 +R6A plan-1 CAB 0.020 +R6A plan-1 CAC 0.020 +R6A plan-1 CAG 0.020 +R6A plan-1 CAH 0.020 +R6A plan-1 CAI 0.020 +R6A plan-1 CAJ 0.020 +R6A plan-1 CAK 0.020 +R6A plan-1 HAI 0.020 +R6A plan-1 HAJ 0.020 +R6A plan-1 NAA 0.020 +R6A plan-1 NAD 0.020 +R6A plan-2 CNA 0.020 +R6A plan-2 CNB 0.020 +R6A plan-2 CNC 0.020 +R6A plan-2 CND 0.020 +R6A plan-2 CNE 0.020 +R6A plan-2 CNF 0.020 +R6A plan-2 HNB 0.020 +R6A plan-2 HNC 0.020 +R6A plan-2 HND 0.020 +R6A plan-2 HNF 0.020 +R6A plan-2 NNG 0.020 +R6A plan-2 OL5 0.020 +R6A plan-3 CM1 0.020 +R6A plan-3 CM2 0.020 +R6A plan-3 CNE 0.020 +R6A plan-3 NNG 0.020 +R6A plan-4 CA0 0.020 +R6A plan-4 CAK 0.020 +R6A plan-4 CAM 0.020 +R6A plan-4 CL5 0.020 +R6A plan-5 CAF 0.020 +R6A plan-5 CAG 0.020 +R6A plan-5 CAH 0.020 +R6A plan-5 HAG 0.020 +R6A plan-6 CAE 0.020 +R6A plan-6 CAF 0.020 +R6A plan-6 CAG 0.020 +R6A plan-6 HAF 0.020 +R6A plan-7 CAE 0.020 +R6A plan-7 CAF 0.020 +R6A plan-7 HAE 0.020 +R6A plan-7 NAD 0.020 +R6A plan-8 CAM 0.020 +R6A plan-8 CAN 0.020 +R6A plan-8 HAN 0.020 +R6A plan-8 NAA 0.020 +R6A plan-9 CA0 0.020 +R6A plan-9 CAM 0.020 +R6A plan-9 CAN 0.020 +R6A plan-9 HAM 0.020 +R6A plan-10 CCH 0.020 +R6A plan-10 CCI 0.020 +R6A plan-10 CCJ 0.020 +R6A plan-10 HCI 0.020 +R6A plan-11 CCG 0.020 +R6A plan-11 CCH 0.020 +R6A plan-11 CCI 0.020 +R6A plan-11 HCH 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -964,18 +965,18 @@ R6A ring-1 CAB YES R6A ring-1 CAC YES R6A ring-1 CAH YES R6A ring-1 CAI YES -R6A ring-2 CAK YES -R6A ring-2 CAB YES -R6A ring-2 CA0 YES -R6A ring-2 NAA YES -R6A ring-2 CAN YES -R6A ring-2 CAM YES -R6A ring-3 CAC YES -R6A ring-3 CAH YES -R6A ring-3 CAG YES -R6A ring-3 CAF YES -R6A ring-3 CAE YES -R6A ring-3 NAD YES +R6A ring-2 CAK NO +R6A ring-2 CAB NO +R6A ring-2 CA0 NO +R6A ring-2 NAA NO +R6A ring-2 CAN NO +R6A ring-2 CAM NO +R6A ring-3 CAC NO +R6A ring-3 CAH NO +R6A ring-3 CAG NO +R6A ring-3 CAF NO +R6A ring-3 CAE NO +R6A ring-3 NAD NO R6A ring-4 NCL NO R6A ring-4 CCK NO R6A ring-4 CCJ NO @@ -1012,14 +1013,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R6A acedrg 290 "dictionary generator" -R6A acedrg_database 12 "data source" -R6A rdkit 2019.09.1 "Chemoinformatics tool" -R6A servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R6A servalcat 0.4.62 'optimization tool' +R6A acedrg 311 'dictionary generator' +R6A 'acedrg_database' 12 'data source' +R6A rdkit 2019.09.1 'Chemoinformatics tool' +R6A servalcat 0.4.93 'optimization tool' +R6A metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R6U.cif b/r/R6U.cif new file mode 100644 index 0000000000..930ae288f0 --- /dev/null +++ b/r/R6U.cif @@ -0,0 +1,206 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +R6U R6U "(1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium" NON-POLYMER 21 10 . + +data_comp_R6U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +R6U RU RU RU RU 4.00 -28.517 29.746 19.083 +R6U O1 O1 O O -1 -30.169 29.448 20.210 +R6U O2 O2 O O -1 -29.671 28.950 17.609 +R6U O3 O3 O O -1 -29.292 31.504 18.420 +R6U C33 C33 C CH3 0 -26.339 31.668 20.106 +R6U N4 N4 N NR5 0 -26.035 30.935 18.876 +R6U C29 C29 C CR5 -1 -26.897 30.072 18.267 +R6U C32 C32 C CR15 0 -24.897 30.982 18.166 +R6U C31 C31 C CR15 0 -25.024 30.162 17.115 +R6U N3 N3 N NR5 1 -26.242 29.594 17.162 +R6U C30 C30 C CH3 0 -26.789 28.631 16.206 +R6U H1 H1 H H 0 -30.784 30.012 19.982 +R6U H2 H2 H H 0 -30.509 29.042 17.807 +R6U H3 H3 H H 0 -30.101 31.379 18.137 +R6U H4 H4 H H 0 -27.291 31.835 20.168 +R6U H5 H5 H H 0 -25.866 32.514 20.102 +R6U H6 H6 H H 0 -26.054 31.146 20.871 +R6U H7 H7 H H 0 -24.142 31.508 18.378 +R6U H8 H8 H H 0 -24.374 30.001 16.450 +R6U H9 H9 H H 0 -27.335 27.982 16.674 +R6U H10 H10 H H 0 -26.065 28.174 15.752 +R6U H11 H11 H H 0 -27.333 29.097 15.553 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +R6U O1 O(H) +R6U O2 O(H) +R6U O3 O(H) +R6U C33 C(N[5]C[5]2)(H)3 +R6U N4 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +R6U C29 C[5](N[5]C[5]C)2{2|H<1>} +R6U C32 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +R6U C31 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +R6U N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +R6U C30 C(N[5]C[5]2)(H)3 +R6U H1 H(O) +R6U H2 H(O) +R6U H3 H(O) +R6U H4 H(CN[5]HH) +R6U H5 H(CN[5]HH) +R6U H6 H(CN[5]HH) +R6U H7 H(C[5]C[5]N[5]) +R6U H8 H(C[5]C[5]N[5]) +R6U H9 H(CN[5]HH) +R6U H10 H(CN[5]HH) +R6U H11 H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +R6U O2 RU SINGLE n 2.02 0.05 2.02 0.05 +R6U O3 RU SINGLE n 2.02 0.05 2.02 0.05 +R6U C29 RU SINGLE n 1.83 0.02 1.83 0.02 +R6U RU O1 SINGLE n 2.02 0.05 2.02 0.05 +R6U N3 C30 SINGLE n 1.463 0.0100 1.463 0.0100 +R6U C31 N3 SINGLE y 1.343 0.0143 1.343 0.0143 +R6U C32 C31 DOUBLE y 1.339 0.0146 1.339 0.0146 +R6U C29 N3 DOUBLE y 1.362 0.0200 1.362 0.0200 +R6U N4 C32 SINGLE y 1.343 0.0143 1.343 0.0143 +R6U N4 C29 SINGLE y 1.362 0.0200 1.362 0.0200 +R6U C33 N4 SINGLE n 1.463 0.0100 1.463 0.0100 +R6U O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +R6U O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +R6U O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +R6U C33 H4 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C33 H5 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C33 H6 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C32 H7 SINGLE n 1.085 0.0150 0.944 0.0137 +R6U C31 H8 SINGLE n 1.085 0.0150 0.944 0.0137 +R6U C30 H9 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C30 H10 SINGLE n 1.092 0.0100 0.969 0.0154 +R6U C30 H11 SINGLE n 1.092 0.0100 0.969 0.0154 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +R6U RU O2 H2 109.47 5.0 +R6U RU O3 H3 109.47 5.0 +R6U RU C29 N3 125.8290 5.0 +R6U RU C29 N4 125.8290 5.0 +R6U RU O1 H1 109.47 5.0 +R6U N4 C33 H4 109.806 3.00 +R6U N4 C33 H5 109.806 3.00 +R6U N4 C33 H6 109.806 3.00 +R6U H4 C33 H5 109.447 1.93 +R6U H4 C33 H6 109.447 1.93 +R6U H5 C33 H6 109.447 1.93 +R6U C32 N4 C29 108.342 3.00 +R6U C32 N4 C33 127.723 1.61 +R6U C29 N4 C33 123.934 3.00 +R6U N3 C29 N4 108.342 3.00 +R6U C31 C32 N4 107.486 1.50 +R6U C31 C32 H7 126.547 1.50 +R6U N4 C32 H7 125.966 2.56 +R6U N3 C31 C32 107.486 1.50 +R6U N3 C31 H8 125.966 2.56 +R6U C32 C31 H8 126.547 1.50 +R6U C30 N3 C31 127.723 1.61 +R6U C30 N3 C29 123.934 3.00 +R6U C31 N3 C29 108.342 3.00 +R6U N3 C30 H9 109.806 3.00 +R6U N3 C30 H10 109.806 3.00 +R6U N3 C30 H11 109.806 3.00 +R6U H9 C30 H10 109.447 1.93 +R6U H9 C30 H11 109.447 1.93 +R6U H10 C30 H11 109.447 1.93 +R6U O1 RU O2 90.0 5.0 +R6U O1 RU O3 90.0 5.0 +R6U O1 RU C29 180.0 5.0 +R6U O2 RU O3 90.0 5.0 +R6U O2 RU C29 90.0 5.0 +R6U O3 RU C29 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +R6U sp2_sp3_1 C32 N4 C33 H4 150.000 20.0 6 +R6U const_0 N3 C29 N4 C33 180.000 0.0 1 +R6U const_1 C31 C32 N4 C33 180.000 0.0 1 +R6U const_2 N4 C29 N3 C30 180.000 0.0 1 +R6U const_3 N3 C31 C32 N4 0.000 0.0 1 +R6U const_4 C32 C31 N3 C30 180.000 0.0 1 +R6U sp2_sp3_2 C31 N3 C30 H9 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +R6U plan-2 RU 0.060 +R6U plan-2 C29 0.060 +R6U plan-2 N3 0.060 +R6U plan-2 N4 0.060 +R6U plan-1 C29 0.020 +R6U plan-1 C30 0.020 +R6U plan-1 C31 0.020 +R6U plan-1 C32 0.020 +R6U plan-1 C33 0.020 +R6U plan-1 H7 0.020 +R6U plan-1 H8 0.020 +R6U plan-1 N3 0.020 +R6U plan-1 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +R6U ring-1 N4 NO +R6U ring-1 C29 NO +R6U ring-1 C32 NO +R6U ring-1 C31 NO +R6U ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +R6U acedrg 311 'dictionary generator' +R6U 'acedrg_database' 12 'data source' +R6U rdkit 2019.09.1 'Chemoinformatics tool' +R6U servalcat 0.4.93 'optimization tool' +R6U metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R7U.cif b/r/R7U.cif index ca85d95bc9..f06886aa31 100644 --- a/r/R7U.cif +++ b/r/R7U.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R7U R7U "RUTHENIUM WIRE, 7 CARBON LINKER" NON-POLYMER 120 55 . data_comp_R7U - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,127 +20,127 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R7U RU RU RU RU 6.00 7.397 13.711 26.870 -R7U CM2 CM2 C CH3 0 3.417 -0.079 26.369 -R7U NNG NNG N NH0 0 2.930 0.906 25.405 -R7U CM1 CM1 C CH3 0 1.694 1.644 25.655 -R7U CNE CNE C CR6 0 3.644 1.139 24.248 -R7U CNF CNF C CR16 0 4.664 2.110 24.211 -R7U CNA CNA C CR6 0 5.373 2.351 23.039 -R7U CNB CNB C CR16 0 5.104 1.617 21.893 -R7U CNC CNC C CR16 0 4.108 0.665 21.917 -R7U CND CND C CR16 0 3.382 0.418 23.068 -R7U OL5 OL5 O O 0 6.371 3.299 23.051 -R7U CL4 CL4 C CH2 0 6.062 4.667 22.705 -R7U CL3 CL3 C CH2 0 7.363 5.424 22.487 -R7U CL2 CL2 C CH2 0 7.925 6.195 23.686 -R7U CL1 CL1 C CH2 0 9.339 6.755 23.509 -R7U CAK CAK C CR66 0 10.169 11.306 24.431 -R7U CAJ CAJ C CR16 0 10.493 11.184 23.038 -R7U CAB CAB C CR66 0 9.191 12.256 24.828 -R7U CAC CAC C CR66 0 8.514 13.066 23.827 -R7U CAH CAH C CR66 0 8.874 12.876 22.470 -R7U CA0 CA0 C CR6 0 10.813 10.507 25.447 -R7U CAI CAI C CR16 0 9.889 11.942 22.115 -R7U CAG CAG C CR16 0 8.224 13.637 21.500 -R7U CAF CAF C CR16 0 7.254 14.497 21.866 -R7U CAE CAE C CR16 0 6.926 14.606 23.222 -R7U NAD NAD N NRD6 -1 7.503 13.924 24.211 -R7U NAA NAA N NRD6 -1 8.866 12.444 26.130 -R7U CAN CAN C CR16 0 9.425 11.642 27.022 -R7U CAM CAM C CR16 0 10.398 10.678 26.739 -R7U NCL NCL N NRD6 -1 8.753 14.179 29.017 -R7U CCK CCK C CH2 0 9.774 13.546 29.921 -R7U CCJ CCJ C CH2 0 11.183 13.711 29.366 -R7U CCI CCI C CR16 0 11.478 15.065 28.869 -R7U CCG CCG C CH1 0 9.092 15.692 28.912 -R7U CCH CCH C CR16 0 10.538 15.951 28.593 -R7U CCF CCF C CH1 0 8.080 16.498 28.076 -R7U CCE CCE C CH2 0 8.268 18.000 27.861 -R7U CCD CCD C CH2 0 7.093 18.667 27.095 -R7U CCC CCC C CH2 0 6.704 17.879 25.850 -R7U CCB CCB C CH2 0 6.591 16.413 26.158 -R7U NCA NCA N NRD6 -1 7.877 15.856 26.735 -R7U NBL NBL N NRD6 -1 6.276 11.575 26.793 -R7U CBK CBK C CH2 0 6.341 10.658 25.601 -R7U CL0 CL0 C CH2 0 9.890 7.637 24.634 -R7U CBJ CBJ C CH2 0 5.056 9.945 25.274 -R7U CBI CBI C CH2 0 3.887 10.912 25.147 -R7U CL6 CL6 C CH2 0 11.809 9.397 25.168 -R7U CL5 CL5 C CH2 0 11.356 8.087 24.502 -R7U CBG CBG C CH1 0 5.034 12.423 26.853 -R7U CBH CBH C CH2 0 3.732 11.762 26.409 -R7U CBF CBF C CH1 0 4.857 13.017 28.273 -R7U CBE CBE C CH2 0 5.454 12.240 29.442 -R7U CBD CBD C CH2 0 5.246 12.949 30.795 -R7U CBC CBC C CH2 0 5.602 14.430 30.722 -R7U CBB CBB C CH2 0 4.989 15.113 29.525 -R7U NBA NBA N NRD6 -1 5.353 14.425 28.220 -R7U HM23 HM23 H H 0 2.749 -0.249 27.059 -R7U HM22 HM22 H H 0 4.231 0.251 26.788 -R7U HM21 HM21 H H 0 3.614 -0.913 25.909 -R7U HM13 HM13 H H 0 1.429 1.568 26.590 -R7U HM12 HM12 H H 0 0.984 1.288 25.092 -R7U HM11 HM11 H H 0 1.826 2.584 25.442 -R7U HNF HNF H H 0 4.855 2.605 24.989 -R7U HNB HNB H H 0 5.591 1.778 21.099 -R7U HNC HNC H H 0 3.919 0.174 21.136 -R7U HND HND H H 0 2.705 -0.238 23.065 -R7U HL71 HL71 H H 0 5.537 5.084 23.426 -R7U HL72 HL72 H H 0 5.523 4.688 21.883 -R7U HL61 HL61 H H 0 7.224 6.063 21.753 -R7U HL62 HL62 H H 0 8.044 4.783 22.184 -R7U HL51 HL51 H H 0 7.925 5.603 24.470 -R7U HL52 HL52 H H 0 7.318 6.941 23.888 -R7U HL41 HL41 H H 0 9.360 7.278 22.677 -R7U HL42 HL42 H H 0 9.952 5.997 23.385 -R7U HAJ HAJ H H 0 11.154 10.580 22.765 -R7U HAI HAI H H 0 10.105 11.824 21.206 -R7U HAG HAG H H 0 8.452 13.535 20.592 -R7U HAF HAF H H 0 6.800 15.011 21.221 -R7U HAE HAE H H 0 6.252 15.213 23.445 -R7U HAN HAN H H 0 9.178 11.753 27.915 -R7U HAM HAM H H 0 10.782 10.166 27.431 -R7U HCB HCB H H 0 9.565 12.598 30.007 -R7U HCK1 HCK1 H H 0 9.723 13.944 30.814 -R7U HCC HCC H H 0 11.321 13.087 28.631 -R7U HCJ1 HCJ1 H H 0 11.834 13.492 30.059 -R7U HCD HCD H H 0 12.380 15.313 28.722 -R7U HCG HCG H H 0 9.010 16.043 29.835 -R7U HCE HCE H H 0 10.820 16.780 28.228 -R7U HCF HCF H H 0 7.233 16.413 28.546 -R7U HCH HCH H H 0 9.098 18.148 27.354 -R7U HCE1 HCE1 H H 0 8.369 18.435 28.737 -R7U HCI HCI H H 0 7.353 19.577 26.834 -R7U HCD1 HCD1 H H 0 6.316 18.736 27.692 -R7U HCJ HCJ H H 0 7.362 18.002 25.169 -R7U HCC1 HCC1 H H 0 5.863 18.190 25.519 -R7U HCK HCK H H 0 6.383 15.946 25.362 -R7U HCB1 HCB1 H H 0 5.854 16.282 26.752 -R7U HBB HBB H H 0 7.029 10.015 25.766 -R7U HBK1 HBK1 H H 0 6.605 11.183 24.846 -R7U HL31 HL31 H H 0 9.797 7.148 25.481 -R7U HL32 HL32 H H 0 9.316 8.429 24.697 -R7U HBC HBC H H 0 4.875 9.306 25.962 -R7U HBJ1 HBJ1 H H 0 5.170 9.473 24.452 -R7U HBD HBD H H 0 3.059 10.407 24.995 -R7U HBI1 HBI1 H H 0 4.027 11.502 24.373 -R7U HL11 HL11 H H 0 12.261 9.144 25.999 -R7U HL12 HL12 H H 0 12.513 9.777 24.604 -R7U HL21 HL21 H H 0 11.572 8.148 23.545 -R7U HL22 HL22 H H 0 11.920 7.361 24.847 -R7U HBG HBG H H 0 5.208 13.166 26.225 -R7U HBE HBE H H 0 3.393 11.190 27.135 -R7U HBH1 HBH1 H H 0 3.062 12.464 26.241 -R7U HBF HBF H H 0 3.884 13.094 28.449 -R7U HBH HBH H H 0 6.420 12.121 29.295 -R7U HBE1 HBE1 H H 0 5.040 11.347 29.476 -R7U HBI HBI H H 0 5.804 12.512 31.475 -R7U HBD1 HBD1 H H 0 4.308 12.851 31.068 -R7U HBJ HBJ H H 0 6.551 14.527 30.676 -R7U HBC1 HBC1 H H 0 5.298 14.870 31.513 -R7U HBK HBK H H 0 5.296 16.017 29.486 -R7U HBB1 HBB1 H H 0 4.037 15.139 29.624 +R7U RU RU RU RU 6.00 7.487 14.350 25.950 +R7U CM2 CM2 C CH3 0 2.577 -1.154 24.366 +R7U NNG NNG N NH0 0 3.693 -0.311 24.827 +R7U CM1 CM1 C CH3 0 4.162 -0.576 26.198 +R7U CNE CNE C CR6 0 4.275 0.674 24.011 +R7U CNF CNF C CR16 0 5.335 1.498 24.466 +R7U CNA CNA C CR6 0 5.908 2.477 23.650 +R7U CNB CNB C CR16 0 5.451 2.657 22.359 +R7U CNC CNC C CR16 0 4.426 1.873 21.888 +R7U CND CND C CR16 0 3.842 0.902 22.678 +R7U OL5 OL5 O O 0 6.939 3.367 23.898 +R7U CL4 CL4 C CH2 0 7.709 3.395 25.125 +R7U CL3 CL3 C CH2 0 7.234 4.555 25.989 +R7U CL2 CL2 C CH2 0 8.280 5.606 26.380 +R7U CL1 CL1 C CH2 0 8.586 6.725 25.377 +R7U CAK CAK C CR66 0 9.828 11.449 23.894 +R7U CAJ CAJ C CR16 0 10.225 11.426 22.501 +R7U CAB CAB C CR66 0 9.034 12.521 24.334 +R7U CAC CAC C CR66 0 8.646 13.547 23.428 +R7U CAH CAH C CR66 0 9.049 13.487 22.082 +R7U CA0 CA0 C CR6 0 10.207 10.425 24.889 +R7U CAI CAI C CR16 0 9.854 12.391 21.645 +R7U CAG CAG C CR16 0 8.642 14.517 21.212 +R7U CAF CAF C CR16 0 7.874 15.543 21.685 +R7U CAE CAE C CR16 0 7.498 15.568 23.037 +R7U NAD NAD N NRD6 -1 7.863 14.606 23.884 +R7U NAA NAA N NRD6 -1 8.618 12.614 25.658 +R7U CAN CAN C CR16 0 8.969 11.690 26.548 +R7U CAM CAM C CR16 0 9.752 10.579 26.204 +R7U NCL NCL N NRD6 -1 9.154 15.533 26.391 +R7U CCK CCK C CH2 0 10.563 15.110 26.246 +R7U CCJ CCJ C CH2 0 11.479 15.974 27.093 +R7U CCI CCI C CR16 0 11.040 17.380 27.214 +R7U CCG CCG C CH1 0 8.855 16.976 26.106 +R7U CCH CCH C CR16 0 9.870 17.842 26.796 +R7U CCF CCF C CH1 0 7.380 17.358 26.395 +R7U CCE CCE C CH2 0 6.921 18.623 25.676 +R7U CCD CCD C CH2 0 5.405 18.943 25.722 +R7U CCC CCC C CH2 0 4.514 17.761 26.094 +R7U CCB CCB C CH2 0 5.068 16.429 25.667 +R7U NCA NCA N NRD6 -1 6.470 16.189 26.130 +R7U NBL NBL N NRD6 -1 5.700 13.292 25.652 +R7U CBK CBK C CH2 0 5.266 12.646 24.381 +R7U CL0 CL0 C CH2 0 10.022 6.828 24.862 +R7U CBJ CBJ C CH2 0 5.437 11.151 24.426 +R7U CBI CBI C CH2 0 4.819 10.538 25.678 +R7U CL6 CL6 C CH2 0 11.087 9.224 24.552 +R7U CL5 CL5 C CH2 0 10.367 8.006 23.947 +R7U CBG CBG C CH1 0 5.099 12.767 26.931 +R7U CBH CBH C CH2 0 5.270 11.252 26.974 +R7U CBF CBF C CH1 0 5.637 13.637 28.122 +R7U CBE CBE C CH2 0 5.272 13.185 29.533 +R7U CBD CBD C CH2 0 5.915 14.055 30.634 +R7U CBC CBC C CH2 0 7.422 14.194 30.448 +R7U CBB CBB C CH2 0 7.786 14.654 29.061 +R7U NBA NBA N NRD6 -1 7.118 13.856 27.989 +R7U HM23 HM23 H H 0 2.281 -1.767 25.062 +R7U HM22 HM22 H H 0 2.858 -1.679 23.596 +R7U HM21 HM21 H H 0 1.822 -0.592 24.117 +R7U HM13 HM13 H H 0 3.662 -1.303 26.612 +R7U HM12 HM12 H H 0 4.049 0.222 26.744 +R7U HM11 HM11 H H 0 5.103 -0.826 26.182 +R7U HNF HNF H H 0 5.654 1.386 25.339 +R7U HNB HNB H H 0 5.839 3.317 21.805 +R7U HNC HNC H H 0 4.116 2.001 21.009 +R7U HND HND H H 0 3.144 0.388 22.316 +R7U HL71 HL71 H H 0 8.663 3.504 24.905 +R7U HL72 HL72 H H 0 7.612 2.553 25.616 +R7U HL61 HL61 H H 0 6.861 4.180 26.817 +R7U HL62 HL62 H H 0 6.497 5.009 25.524 +R7U HL51 HL51 H H 0 9.120 5.141 26.597 +R7U HL52 HL52 H H 0 7.981 6.030 27.214 +R7U HL41 HL41 H H 0 8.352 7.581 25.800 +R7U HL42 HL42 H H 0 7.993 6.624 24.600 +R7U HAJ HAJ H H 0 10.752 10.721 22.184 +R7U HAI HAI H H 0 10.126 12.347 20.749 +R7U HAG HAG H H 0 8.897 14.499 20.309 +R7U HAF HAF H H 0 7.598 16.229 21.108 +R7U HAE HAE H H 0 6.989 16.293 23.352 +R7U HAN HAN H H 0 8.686 11.780 27.440 +R7U HAM HAM H H 0 9.973 9.936 26.856 +R7U HCB HCB H H 0 10.825 15.169 25.306 +R7U HCK1 HCK1 H H 0 10.646 14.179 26.525 +R7U HCC HCC H H 0 12.377 15.966 26.708 +R7U HCJ1 HCJ1 H H 0 11.543 15.595 27.990 +R7U HCD HCD H H 0 11.628 18.004 27.616 +R7U HCG HCG H H 0 9.019 17.100 25.137 +R7U HCE HCE H H 0 9.683 18.761 26.937 +R7U HCF HCF H H 0 7.295 17.526 27.365 +R7U HCH HCH H H 0 7.190 18.558 24.732 +R7U HCE1 HCE1 H H 0 7.407 19.386 26.065 +R7U HCI HCI H H 0 5.131 19.279 24.841 +R7U HCD1 HCD1 H H 0 5.257 19.667 26.369 +R7U HCJ HCJ H H 0 3.658 17.874 25.687 +R7U HCC1 HCC1 H H 0 4.386 17.747 27.041 +R7U HCK HCK H H 0 5.046 16.363 24.712 +R7U HCB1 HCB1 H H 0 4.519 15.731 26.022 +R7U HBB HBB H H 0 5.772 13.002 23.652 +R7U HBK1 HBK1 H H 0 4.345 12.859 24.230 +R7U HL31 HL31 H H 0 10.225 6.001 24.372 +R7U HL32 HL32 H H 0 10.625 6.848 25.638 +R7U HBC HBC H H 0 6.370 10.949 24.398 +R7U HBJ1 HBJ1 H H 0 5.027 10.773 23.650 +R7U HBD HBD H H 0 5.072 9.590 25.732 +R7U HBI1 HBI1 H H 0 3.840 10.582 25.612 +R7U HL11 HL11 H H 0 11.567 8.944 25.365 +R7U HL12 HL12 H H 0 11.793 9.511 23.930 +R7U HL21 HL21 H H 0 9.537 8.322 23.526 +R7U HL22 HL22 H H 0 10.930 7.658 23.221 +R7U HBG HBG H H 0 4.130 12.947 26.856 +R7U HBE HBE H H 0 6.215 11.043 27.145 +R7U HBH1 HBH1 H H 0 4.745 10.895 27.726 +R7U HBF HBF H H 0 5.249 14.537 28.012 +R7U HBH HBH H H 0 5.561 12.253 29.661 +R7U HBE1 HBE1 H H 0 4.293 13.212 29.630 +R7U HBI HBI H H 0 5.733 13.649 31.510 +R7U HBD1 HBD1 H H 0 5.500 14.945 30.625 +R7U HBJ HBJ H H 0 7.844 13.352 30.611 +R7U HBC1 HBC1 H H 0 7.764 14.824 31.078 +R7U HBK HBK H H 0 8.733 14.582 28.941 +R7U HBB1 HBB1 H H 0 7.544 15.574 28.954 loop_ _chem_comp_tree.comp_id @@ -300,20 +299,20 @@ R7U CL4 C(OC[6a])(CCHH)(H)2 R7U CL3 C(CCHH)(CHHO)(H)2 R7U CL2 C(CCHH)2(H)2 R7U CL1 C(CCHH)2(H)2 -R7U CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -R7U CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} -R7U CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} -R7U CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} -R7U CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} -R7U CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} -R7U CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} -R7U CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -R7U CAF C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} -R7U CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -R7U NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R7U NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R7U CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} -R7U CAM C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +R7U CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R7U CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R7U CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R7U CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R7U CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R7U CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R7U CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R7U CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R7U CAF C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +R7U CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R7U NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R7U NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R7U CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R7U CAM C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} R7U NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} R7U CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} R7U CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} @@ -331,8 +330,8 @@ R7U CBK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{2|C<4>,3|H<1>} R7U CL0 C(CCHH)2(H)2 R7U CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} R7U CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} -R7U CL6 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 -R7U CL5 C(CC[6a]HH)(CCHH)(H)2 +R7U CL6 C(C[6]C[6,6a]C[6])(CCHH)(H)2 +R7U CL5 C(CC[6]HH)(CCHH)(H)2 R7U CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} R7U CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} R7U CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} @@ -359,13 +358,13 @@ R7U HL51 H(CCCH) R7U HL52 H(CCCH) R7U HL41 H(CCCH) R7U HL42 H(CCCH) -R7U HAJ H(C[6a]C[6a,6a]C[6a]) -R7U HAI H(C[6a]C[6a,6a]C[6a]) -R7U HAG H(C[6a]C[6a,6a]C[6a]) -R7U HAF H(C[6a]C[6a]2) -R7U HAE H(C[6a]C[6a]N[6a]) -R7U HAN H(C[6a]C[6a]N[6a]) -R7U HAM H(C[6a]C[6a]2) +R7U HAJ H(C[6a]C[6,6a]C[6a]) +R7U HAI H(C[6a]C[6,6a]C[6a]) +R7U HAG H(C[6]C[6,6a]C[6]) +R7U HAF H(C[6]C[6]2) +R7U HAE H(C[6]C[6]N[6]) +R7U HAN H(C[6]C[6]N[6]) +R7U HAM H(C[6]C[6]2) R7U HCB H(C[6]C[6]N[6]H) R7U HCK1 H(C[6]C[6]N[6]H) R7U HCC H(C[6]C[6]2H) @@ -390,8 +389,8 @@ R7U HBC H(C[6]C[6]2H) R7U HBJ1 H(C[6]C[6]2H) R7U HBD H(C[6]C[6]2H) R7U HBI1 H(C[6]C[6]2H) -R7U HL11 H(CC[6a]CH) -R7U HL12 H(CC[6a]CH) +R7U HL11 H(CC[6]CH) +R7U HL12 H(CC[6]CH) R7U HL21 H(CCCH) R7U HL22 H(CCCH) R7U HBG H(C[6]C[6]2N[6]) @@ -417,12 +416,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R7U NAD RU SING n 2.07 0.06 2.07 0.06 -R7U NAA RU SING n 2.07 0.06 2.07 0.06 -R7U RU NCL SING n 2.07 0.06 2.07 0.06 -R7U RU NCA SING n 2.07 0.06 2.07 0.06 -R7U RU NBL SING n 2.07 0.06 2.07 0.06 -R7U RU NBA SING n 2.07 0.06 2.07 0.06 +R7U NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R7U NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R7U RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R7U RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R7U RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R7U RU NBA SINGLE n 2.07 0.06 2.07 0.06 R7U CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 R7U NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 R7U NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 @@ -438,23 +437,23 @@ R7U CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 R7U CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 R7U CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 R7U CL1 CL0 SINGLE n 1.523 0.0122 1.523 0.0122 -R7U CAK CAJ SINGLE y 1.434 0.0100 1.434 0.0100 -R7U CAK CAB SINGLE y 1.413 0.0100 1.413 0.0100 -R7U CAK CA0 DOUBLE y 1.437 0.0102 1.437 0.0102 -R7U CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 -R7U CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 -R7U CAB NAA SINGLE y 1.357 0.0117 1.357 0.0117 -R7U CAC CAH SINGLE y 1.411 0.0106 1.411 0.0106 -R7U CAC NAD SINGLE y 1.358 0.0123 1.358 0.0123 -R7U CAH CAI SINGLE y 1.430 0.0157 1.430 0.0157 -R7U CAH CAG DOUBLE y 1.402 0.0145 1.402 0.0145 -R7U CA0 CAM SINGLE y 1.372 0.0129 1.372 0.0129 -R7U CA0 CL6 SINGLE n 1.510 0.0100 1.510 0.0100 -R7U CAG CAF SINGLE y 1.357 0.0130 1.357 0.0130 -R7U CAF CAE DOUBLE y 1.402 0.0103 1.402 0.0103 -R7U CAE NAD SINGLE y 1.325 0.0104 1.325 0.0104 -R7U NAA CAN SINGLE y 1.325 0.0103 1.325 0.0103 -R7U CAN CAM DOUBLE y 1.403 0.0100 1.403 0.0100 +R7U CAK CAJ SINGLE y 1.432 0.0169 1.432 0.0169 +R7U CAK CAB SINGLE y 1.398 0.0113 1.398 0.0113 +R7U CAK CA0 DOUBLE n 1.429 0.0200 1.429 0.0200 +R7U CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R7U CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R7U CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R7U CAC CAH SINGLE y 1.404 0.0146 1.404 0.0146 +R7U CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R7U CAH CAI SINGLE y 1.431 0.0129 1.431 0.0129 +R7U CAH CAG DOUBLE n 1.403 0.0133 1.403 0.0133 +R7U CA0 CAM SINGLE n 1.388 0.0156 1.388 0.0156 +R7U CA0 CL6 SINGLE n 1.505 0.0170 1.505 0.0170 +R7U CAG CAF SINGLE n 1.360 0.0140 1.360 0.0140 +R7U CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R7U CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R7U NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R7U CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 R7U NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 R7U NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 R7U CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 @@ -471,10 +470,10 @@ R7U CCB NCA SINGLE n 1.463 0.0200 1.463 0.0200 R7U NBL CBK SINGLE n 1.463 0.0200 1.463 0.0200 R7U NBL CBG SINGLE n 1.467 0.0200 1.467 0.0200 R7U CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 -R7U CL0 CL5 SINGLE n 1.524 0.0119 1.524 0.0119 +R7U CL0 CL5 SINGLE n 1.525 0.0100 1.525 0.0100 R7U CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 R7U CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 -R7U CL6 CL5 SINGLE n 1.527 0.0100 1.527 0.0100 +R7U CL6 CL5 SINGLE n 1.522 0.0200 1.522 0.0200 R7U CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 R7U CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 R7U CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 @@ -501,13 +500,13 @@ R7U CL2 HL51 SINGLE n 1.092 0.0100 0.982 0.0163 R7U CL2 HL52 SINGLE n 1.092 0.0100 0.982 0.0163 R7U CL1 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 R7U CL1 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 -R7U CAJ HAJ SINGLE n 1.085 0.0150 0.937 0.0105 -R7U CAI HAI SINGLE n 1.085 0.0150 0.942 0.0181 -R7U CAG HAG SINGLE n 1.085 0.0150 0.941 0.0175 -R7U CAF HAF SINGLE n 1.085 0.0150 0.941 0.0183 -R7U CAE HAE SINGLE n 1.085 0.0150 0.942 0.0200 -R7U CAN HAN SINGLE n 1.085 0.0150 0.948 0.0194 -R7U CAM HAM SINGLE n 1.085 0.0150 0.943 0.0169 +R7U CAJ HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R7U CAI HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R7U CAG HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R7U CAF HAF SINGLE n 1.085 0.0150 0.938 0.0165 +R7U CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R7U CAN HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R7U CAM HAM SINGLE n 1.085 0.0150 0.942 0.0100 R7U CCK HCB SINGLE n 1.092 0.0100 0.977 0.0200 R7U CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 R7U CCJ HCC SINGLE n 1.092 0.0100 0.977 0.0200 @@ -532,8 +531,8 @@ R7U CBJ HBC SINGLE n 1.092 0.0100 0.955 0.0164 R7U CBJ HBJ1 SINGLE n 1.092 0.0100 0.955 0.0164 R7U CBI HBD SINGLE n 1.092 0.0100 0.982 0.0118 R7U CBI HBI1 SINGLE n 1.092 0.0100 0.982 0.0118 -R7U CL6 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 -R7U CL6 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 +R7U CL6 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R7U CL6 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 R7U CL5 HL21 SINGLE n 1.092 0.0100 0.982 0.0161 R7U CL5 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 R7U CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 @@ -556,253 +555,265 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R7U NNG CM2 HM23 109.603 1.50 -R7U NNG CM2 HM22 109.603 1.50 -R7U NNG CM2 HM21 109.603 1.50 -R7U HM23 CM2 HM22 109.349 2.63 -R7U HM23 CM2 HM21 109.349 2.63 -R7U HM22 CM2 HM21 109.349 2.63 -R7U CM2 NNG CM1 117.772 3.00 -R7U CM2 NNG CNE 121.114 1.50 -R7U CM1 NNG CNE 121.114 1.50 -R7U NNG CM1 HM13 109.603 1.50 -R7U NNG CM1 HM12 109.603 1.50 -R7U NNG CM1 HM11 109.603 1.50 -R7U HM13 CM1 HM12 109.349 2.63 -R7U HM13 CM1 HM11 109.349 2.63 -R7U HM12 CM1 HM11 109.349 2.63 -R7U NNG CNE CNF 120.863 1.50 -R7U NNG CNE CND 121.345 1.50 -R7U CNF CNE CND 117.792 1.50 -R7U CNE CNF CNA 120.025 1.50 -R7U CNE CNF HNF 119.499 1.50 -R7U CNA CNF HNF 120.476 1.50 -R7U CNF CNA CNB 120.701 1.50 -R7U CNF CNA OL5 118.898 3.00 -R7U CNB CNA OL5 120.402 3.00 -R7U CNA CNB CNC 119.561 1.50 -R7U CNA CNB HNB 120.159 1.50 -R7U CNC CNB HNB 120.280 1.50 -R7U CNB CNC CND 121.431 1.50 -R7U CNB CNC HNC 119.241 1.50 -R7U CND CNC HNC 119.328 1.50 -R7U CNE CND CNC 120.490 1.50 -R7U CNE CND HND 119.529 1.50 -R7U CNC CND HND 119.981 1.50 -R7U CNA OL5 CL4 118.039 1.50 -R7U OL5 CL4 CL3 108.096 3.00 -R7U OL5 CL4 HL71 109.949 1.50 -R7U OL5 CL4 HL72 109.949 1.50 -R7U CL3 CL4 HL71 110.112 1.50 -R7U CL3 CL4 HL72 110.112 1.50 -R7U HL71 CL4 HL72 108.429 1.50 -R7U CL4 CL3 CL2 113.160 3.00 -R7U CL4 CL3 HL61 108.920 1.50 -R7U CL4 CL3 HL62 108.920 1.50 -R7U CL2 CL3 HL61 108.918 1.50 -R7U CL2 CL3 HL62 108.918 1.50 -R7U HL61 CL3 HL62 107.780 1.50 -R7U CL3 CL2 CL1 113.373 3.00 -R7U CL3 CL2 HL51 108.850 1.50 -R7U CL3 CL2 HL52 108.850 1.50 -R7U CL1 CL2 HL51 108.648 1.50 -R7U CL1 CL2 HL52 108.648 1.50 -R7U HL51 CL2 HL52 107.566 1.82 -R7U CL2 CL1 CL0 114.444 3.00 -R7U CL2 CL1 HL41 108.648 1.50 -R7U CL2 CL1 HL42 108.648 1.50 -R7U CL0 CL1 HL41 108.648 1.50 -R7U CL0 CL1 HL42 108.648 1.50 -R7U HL41 CL1 HL42 107.566 1.82 -R7U CAJ CAK CAB 119.521 1.50 -R7U CAJ CAK CA0 121.748 1.50 -R7U CAB CAK CA0 118.730 1.93 -R7U CAK CAJ CAI 121.406 1.50 -R7U CAK CAJ HAJ 119.067 1.50 -R7U CAI CAJ HAJ 119.527 1.50 -R7U CAK CAB CAC 118.949 1.50 -R7U CAK CAB NAA 121.943 1.50 -R7U CAC CAB NAA 119.108 1.50 -R7U CAB CAC CAH 119.209 1.50 -R7U CAB CAC NAD 118.497 1.50 -R7U CAH CAC NAD 122.294 1.50 -R7U CAC CAH CAI 119.706 1.50 -R7U CAC CAH CAG 117.387 1.50 -R7U CAI CAH CAG 122.906 1.50 -R7U CAK CA0 CAM 118.661 1.50 -R7U CAK CA0 CL6 120.799 2.21 -R7U CAM CA0 CL6 120.540 3.00 -R7U CAJ CAI CAH 121.208 1.50 -R7U CAJ CAI HAI 119.614 1.50 -R7U CAH CAI HAI 119.178 1.50 -R7U CAH CAG CAF 119.906 1.50 -R7U CAH CAG HAG 119.879 1.50 -R7U CAF CAG HAG 120.215 1.50 -R7U CAG CAF CAE 118.847 1.50 -R7U CAG CAF HAF 120.684 1.50 -R7U CAE CAF HAF 120.469 1.50 -R7U CAF CAE NAD 124.025 1.50 -R7U CAF CAE HAE 118.192 1.50 -R7U NAD CAE HAE 117.783 1.50 -R7U CAC NAD CAE 117.541 1.50 -R7U CAB NAA CAN 117.118 1.50 -R7U NAA CAN CAM 124.049 1.50 -R7U NAA CAN HAN 117.817 1.50 -R7U CAM CAN HAN 118.133 1.50 -R7U CA0 CAM CAN 119.498 1.50 -R7U CA0 CAM HAM 119.803 1.50 -R7U CAN CAM HAM 120.699 1.50 -R7U CCK NCL CCG 111.133 2.52 -R7U NCL CCK CCJ 109.396 1.50 -R7U NCL CCK HCB 108.644 3.00 -R7U NCL CCK HCK1 108.644 3.00 -R7U CCJ CCK HCB 109.822 1.50 -R7U CCJ CCK HCK1 109.822 1.50 -R7U HCB CCK HCK1 108.110 1.50 -R7U CCK CCJ CCI 110.905 3.00 -R7U CCK CCJ HCC 109.796 1.50 -R7U CCK CCJ HCJ1 109.796 1.50 -R7U CCI CCJ HCC 109.138 2.11 -R7U CCI CCJ HCJ1 109.138 2.11 -R7U HCC CCJ HCJ1 107.785 1.50 -R7U CCJ CCI CCH 122.775 3.00 -R7U CCJ CCI HCD 118.914 1.50 -R7U CCH CCI HCD 118.311 3.00 -R7U NCL CCG CCH 113.561 3.00 -R7U NCL CCG CCF 109.378 3.00 -R7U NCL CCG HCG 108.335 2.43 -R7U CCH CCG CCF 111.831 3.00 -R7U CCH CCG HCG 108.545 2.95 -R7U CCF CCG HCG 108.654 1.87 -R7U CCI CCH CCG 122.933 2.58 -R7U CCI CCH HCE 118.761 3.00 -R7U CCG CCH HCE 118.306 2.82 -R7U CCG CCF CCE 112.583 3.00 -R7U CCG CCF NCA 109.378 3.00 -R7U CCG CCF HCF 109.196 1.50 -R7U CCE CCF NCA 111.943 3.00 -R7U CCE CCF HCF 108.939 1.69 -R7U NCA CCF HCF 108.335 2.43 -R7U CCF CCE CCD 111.291 3.00 -R7U CCF CCE HCH 109.153 1.50 -R7U CCF CCE HCE1 109.153 1.50 -R7U CCD CCE HCH 109.626 1.50 -R7U CCD CCE HCE1 109.626 1.50 -R7U HCH CCE HCE1 108.240 1.50 -R7U CCE CCD CCC 111.225 1.74 -R7U CCE CCD HCI 109.323 1.50 -R7U CCE CCD HCD1 109.323 1.50 -R7U CCC CCD HCI 109.593 1.50 -R7U CCC CCD HCD1 109.593 1.50 -R7U HCI CCD HCD1 108.037 1.50 -R7U CCD CCC CCB 110.773 2.04 -R7U CCD CCC HCJ 109.441 1.50 -R7U CCD CCC HCC1 109.441 1.50 -R7U CCB CCC HCJ 108.527 1.50 -R7U CCB CCC HCC1 108.527 1.50 -R7U HCJ CCC HCC1 107.996 1.76 -R7U CCC CCB NCA 111.177 1.81 -R7U CCC CCB HCK 109.642 1.50 -R7U CCC CCB HCB1 109.642 1.50 -R7U NCA CCB HCK 108.644 3.00 -R7U NCA CCB HCB1 108.644 3.00 -R7U HCK CCB HCB1 108.110 1.50 -R7U CCF NCA CCB 111.133 2.52 -R7U CBK NBL CBG 111.133 2.52 -R7U NBL CBK CBJ 111.177 1.81 -R7U NBL CBK HBB 108.644 3.00 -R7U NBL CBK HBK1 108.644 3.00 -R7U CBJ CBK HBB 109.642 1.50 -R7U CBJ CBK HBK1 109.642 1.50 -R7U HBB CBK HBK1 108.110 1.50 -R7U CL1 CL0 CL5 114.536 3.00 -R7U CL1 CL0 HL31 108.648 1.50 -R7U CL1 CL0 HL32 108.648 1.50 -R7U CL5 CL0 HL31 108.566 1.50 -R7U CL5 CL0 HL32 108.566 1.50 -R7U HL31 CL0 HL32 107.566 1.82 -R7U CBK CBJ CBI 110.773 2.04 -R7U CBK CBJ HBC 108.527 1.50 -R7U CBK CBJ HBJ1 108.527 1.50 -R7U CBI CBJ HBC 109.441 1.50 -R7U CBI CBJ HBJ1 109.441 1.50 -R7U HBC CBJ HBJ1 107.996 1.76 -R7U CBJ CBI CBH 111.225 1.74 -R7U CBJ CBI HBD 109.593 1.50 -R7U CBJ CBI HBI1 109.593 1.50 -R7U CBH CBI HBD 109.323 1.50 -R7U CBH CBI HBI1 109.323 1.50 -R7U HBD CBI HBI1 108.037 1.50 -R7U CA0 CL6 CL5 115.409 3.00 -R7U CA0 CL6 HL11 108.183 3.00 -R7U CA0 CL6 HL12 108.183 3.00 -R7U CL5 CL6 HL11 108.607 2.79 -R7U CL5 CL6 HL12 108.607 2.79 -R7U HL11 CL6 HL12 107.721 3.00 -R7U CL0 CL5 CL6 113.614 2.15 -R7U CL0 CL5 HL21 108.817 1.50 -R7U CL0 CL5 HL22 108.817 1.50 -R7U CL6 CL5 HL21 109.132 1.50 -R7U CL6 CL5 HL22 109.132 1.50 -R7U HL21 CL5 HL22 107.589 2.31 -R7U NBL CBG CBH 111.943 3.00 -R7U NBL CBG CBF 109.378 3.00 -R7U NBL CBG HBG 108.335 2.43 -R7U CBH CBG CBF 112.583 3.00 -R7U CBH CBG HBG 108.939 1.69 -R7U CBF CBG HBG 109.106 1.60 -R7U CBI CBH CBG 111.291 3.00 -R7U CBI CBH HBE 109.626 1.50 -R7U CBI CBH HBH1 109.626 1.50 -R7U CBG CBH HBE 109.153 1.50 -R7U CBG CBH HBH1 109.153 1.50 -R7U HBE CBH HBH1 108.240 1.50 -R7U CBG CBF CBE 112.583 3.00 -R7U CBG CBF NBA 109.378 3.00 -R7U CBG CBF HBF 109.106 1.60 -R7U CBE CBF NBA 111.943 3.00 -R7U CBE CBF HBF 108.939 1.69 -R7U NBA CBF HBF 108.335 2.43 -R7U CBF CBE CBD 111.291 3.00 -R7U CBF CBE HBH 109.153 1.50 -R7U CBF CBE HBE1 109.153 1.50 -R7U CBD CBE HBH 109.626 1.50 -R7U CBD CBE HBE1 109.626 1.50 -R7U HBH CBE HBE1 108.240 1.50 -R7U CBE CBD CBC 111.225 1.74 -R7U CBE CBD HBI 109.323 1.50 -R7U CBE CBD HBD1 109.323 1.50 -R7U CBC CBD HBI 109.593 1.50 -R7U CBC CBD HBD1 109.593 1.50 -R7U HBI CBD HBD1 108.037 1.50 -R7U CBD CBC CBB 110.773 2.04 -R7U CBD CBC HBJ 109.441 1.50 -R7U CBD CBC HBC1 109.441 1.50 -R7U CBB CBC HBJ 108.527 1.50 -R7U CBB CBC HBC1 108.527 1.50 -R7U HBJ CBC HBC1 107.996 1.76 -R7U CBC CBB NBA 111.177 1.81 -R7U CBC CBB HBK 109.642 1.50 -R7U CBC CBB HBB1 109.642 1.50 -R7U NBA CBB HBK 108.644 3.00 -R7U NBA CBB HBB1 108.644 3.00 -R7U HBK CBB HBB1 108.110 1.50 -R7U CBF NBA CBB 111.133 2.52 -R7U NAD RU NAA 90.003 2.689 -R7U NAD RU NCL 180.0 3.121 -R7U NAD RU NCA 90.003 2.689 -R7U NAD RU NBL 90.003 2.689 -R7U NAD RU NBA 90.003 2.689 -R7U NAA RU NCL 90.003 2.689 -R7U NAA RU NCA 90.003 2.689 -R7U NAA RU NBL 90.003 2.689 -R7U NAA RU NBA 180.0 3.121 -R7U NCL RU NCA 90.003 2.689 -R7U NCL RU NBL 90.003 2.689 -R7U NCL RU NBA 90.003 2.689 -R7U NCA RU NBL 180.0 3.121 -R7U NCA RU NBA 90.003 2.689 -R7U NBL RU NBA 90.003 2.689 +R7U RU NAD CAC 120.8630 5.0 +R7U RU NAD CAE 120.8630 5.0 +R7U RU NAA CAB 120.7070 5.0 +R7U RU NAA CAN 120.7070 5.0 +R7U RU NCL CCK 109.47 5.0 +R7U RU NCL CCG 109.47 5.0 +R7U RU NCA CCF 109.47 5.0 +R7U RU NCA CCB 109.47 5.0 +R7U RU NBL CBK 109.47 5.0 +R7U RU NBL CBG 109.47 5.0 +R7U RU NBA CBF 109.47 5.0 +R7U RU NBA CBB 109.47 5.0 +R7U NNG CM2 HM23 109.603 1.50 +R7U NNG CM2 HM22 109.603 1.50 +R7U NNG CM2 HM21 109.603 1.50 +R7U HM23 CM2 HM22 109.349 2.63 +R7U HM23 CM2 HM21 109.349 2.63 +R7U HM22 CM2 HM21 109.349 2.63 +R7U CM2 NNG CM1 117.772 3.00 +R7U CM2 NNG CNE 121.114 1.50 +R7U CM1 NNG CNE 121.114 1.50 +R7U NNG CM1 HM13 109.603 1.50 +R7U NNG CM1 HM12 109.603 1.50 +R7U NNG CM1 HM11 109.603 1.50 +R7U HM13 CM1 HM12 109.349 2.63 +R7U HM13 CM1 HM11 109.349 2.63 +R7U HM12 CM1 HM11 109.349 2.63 +R7U NNG CNE CNF 120.863 1.50 +R7U NNG CNE CND 121.345 1.50 +R7U CNF CNE CND 117.792 1.50 +R7U CNE CNF CNA 120.025 1.50 +R7U CNE CNF HNF 119.499 1.50 +R7U CNA CNF HNF 120.476 1.50 +R7U CNF CNA CNB 120.701 1.50 +R7U CNF CNA OL5 118.898 3.00 +R7U CNB CNA OL5 120.402 3.00 +R7U CNA CNB CNC 119.561 1.50 +R7U CNA CNB HNB 120.159 1.50 +R7U CNC CNB HNB 120.280 1.50 +R7U CNB CNC CND 121.431 1.50 +R7U CNB CNC HNC 119.241 1.50 +R7U CND CNC HNC 119.328 1.50 +R7U CNE CND CNC 120.490 1.50 +R7U CNE CND HND 119.529 1.50 +R7U CNC CND HND 119.981 1.50 +R7U CNA OL5 CL4 118.039 1.50 +R7U OL5 CL4 CL3 108.096 3.00 +R7U OL5 CL4 HL71 109.949 1.50 +R7U OL5 CL4 HL72 109.949 1.50 +R7U CL3 CL4 HL71 110.112 1.50 +R7U CL3 CL4 HL72 110.112 1.50 +R7U HL71 CL4 HL72 108.429 1.50 +R7U CL4 CL3 CL2 113.160 3.00 +R7U CL4 CL3 HL61 108.920 1.50 +R7U CL4 CL3 HL62 108.920 1.50 +R7U CL2 CL3 HL61 108.918 1.50 +R7U CL2 CL3 HL62 108.918 1.50 +R7U HL61 CL3 HL62 107.780 1.50 +R7U CL3 CL2 CL1 113.373 3.00 +R7U CL3 CL2 HL51 108.850 1.50 +R7U CL3 CL2 HL52 108.850 1.50 +R7U CL1 CL2 HL51 108.648 1.50 +R7U CL1 CL2 HL52 108.648 1.50 +R7U HL51 CL2 HL52 107.566 1.82 +R7U CL2 CL1 CL0 114.444 3.00 +R7U CL2 CL1 HL41 108.648 1.50 +R7U CL2 CL1 HL42 108.648 1.50 +R7U CL0 CL1 HL41 108.648 1.50 +R7U CL0 CL1 HL42 108.648 1.50 +R7U HL41 CL1 HL42 107.566 1.82 +R7U CAJ CAK CAB 118.845 1.90 +R7U CAJ CAK CA0 121.569 1.59 +R7U CAB CAK CA0 119.586 1.84 +R7U CAK CAJ CAI 121.597 1.50 +R7U CAK CAJ HAJ 118.931 1.50 +R7U CAI CAJ HAJ 119.472 1.50 +R7U CAK CAB CAC 119.919 1.50 +R7U CAK CAB NAA 121.249 1.50 +R7U CAC CAB NAA 118.831 1.50 +R7U CAB CAC CAH 119.919 1.50 +R7U CAB CAC NAD 119.143 1.50 +R7U CAH CAC NAD 120.938 1.50 +R7U CAC CAH CAI 118.845 1.90 +R7U CAC CAH CAG 119.392 3.00 +R7U CAI CAH CAG 121.762 1.50 +R7U CAK CA0 CAM 118.724 1.50 +R7U CAK CA0 CL6 119.375 1.71 +R7U CAM CA0 CL6 121.901 3.00 +R7U CAJ CAI CAH 120.873 1.50 +R7U CAJ CAI HAI 119.676 1.50 +R7U CAH CAI HAI 119.451 1.50 +R7U CAH CAG CAF 119.673 1.50 +R7U CAH CAG HAG 120.113 1.50 +R7U CAF CAG HAG 120.214 1.50 +R7U CAG CAF CAE 120.231 3.00 +R7U CAG CAF HAF 119.970 1.50 +R7U CAE CAF HAF 119.799 1.50 +R7U CAF CAE NAD 121.492 3.00 +R7U CAF CAE HAE 119.078 1.50 +R7U NAD CAE HAE 119.430 1.50 +R7U CAC NAD CAE 118.274 1.84 +R7U CAB NAA CAN 118.586 1.84 +R7U NAA CAN CAM 121.804 3.00 +R7U NAA CAN HAN 119.274 1.50 +R7U CAM CAN HAN 118.922 1.50 +R7U CA0 CAM CAN 120.051 2.73 +R7U CA0 CAM HAM 119.613 1.50 +R7U CAN CAM HAM 120.336 1.50 +R7U CCK NCL CCG 111.133 2.52 +R7U NCL CCK CCJ 109.396 1.50 +R7U NCL CCK HCB 108.644 3.00 +R7U NCL CCK HCK1 108.644 3.00 +R7U CCJ CCK HCB 109.822 1.50 +R7U CCJ CCK HCK1 109.822 1.50 +R7U HCB CCK HCK1 108.110 1.50 +R7U CCK CCJ CCI 110.905 3.00 +R7U CCK CCJ HCC 109.796 1.50 +R7U CCK CCJ HCJ1 109.796 1.50 +R7U CCI CCJ HCC 109.138 2.11 +R7U CCI CCJ HCJ1 109.138 2.11 +R7U HCC CCJ HCJ1 107.785 1.50 +R7U CCJ CCI CCH 122.775 3.00 +R7U CCJ CCI HCD 118.914 1.50 +R7U CCH CCI HCD 118.311 3.00 +R7U NCL CCG CCH 113.561 3.00 +R7U NCL CCG CCF 109.378 3.00 +R7U NCL CCG HCG 108.335 2.43 +R7U CCH CCG CCF 111.831 3.00 +R7U CCH CCG HCG 108.545 2.95 +R7U CCF CCG HCG 108.654 1.87 +R7U CCI CCH CCG 122.933 2.58 +R7U CCI CCH HCE 118.761 3.00 +R7U CCG CCH HCE 118.306 2.82 +R7U CCG CCF CCE 112.583 3.00 +R7U CCG CCF NCA 109.378 3.00 +R7U CCG CCF HCF 109.196 1.50 +R7U CCE CCF NCA 111.943 3.00 +R7U CCE CCF HCF 108.939 1.69 +R7U NCA CCF HCF 108.335 2.43 +R7U CCF CCE CCD 111.291 3.00 +R7U CCF CCE HCH 109.153 1.50 +R7U CCF CCE HCE1 109.153 1.50 +R7U CCD CCE HCH 109.626 1.50 +R7U CCD CCE HCE1 109.626 1.50 +R7U HCH CCE HCE1 108.240 1.50 +R7U CCE CCD CCC 111.225 1.74 +R7U CCE CCD HCI 109.323 1.50 +R7U CCE CCD HCD1 109.323 1.50 +R7U CCC CCD HCI 109.593 1.50 +R7U CCC CCD HCD1 109.593 1.50 +R7U HCI CCD HCD1 108.037 1.50 +R7U CCD CCC CCB 110.773 2.04 +R7U CCD CCC HCJ 109.441 1.50 +R7U CCD CCC HCC1 109.441 1.50 +R7U CCB CCC HCJ 108.527 1.50 +R7U CCB CCC HCC1 108.527 1.50 +R7U HCJ CCC HCC1 107.996 1.76 +R7U CCC CCB NCA 111.177 1.81 +R7U CCC CCB HCK 109.642 1.50 +R7U CCC CCB HCB1 109.642 1.50 +R7U NCA CCB HCK 108.644 3.00 +R7U NCA CCB HCB1 108.644 3.00 +R7U HCK CCB HCB1 108.110 1.50 +R7U CCF NCA CCB 111.133 2.52 +R7U CBK NBL CBG 111.133 2.52 +R7U NBL CBK CBJ 111.177 1.81 +R7U NBL CBK HBB 108.644 3.00 +R7U NBL CBK HBK1 108.644 3.00 +R7U CBJ CBK HBB 109.642 1.50 +R7U CBJ CBK HBK1 109.642 1.50 +R7U HBB CBK HBK1 108.110 1.50 +R7U CL1 CL0 CL5 115.267 3.00 +R7U CL1 CL0 HL31 108.648 1.50 +R7U CL1 CL0 HL32 108.648 1.50 +R7U CL5 CL0 HL31 108.457 1.50 +R7U CL5 CL0 HL32 108.457 1.50 +R7U HL31 CL0 HL32 107.566 1.82 +R7U CBK CBJ CBI 110.773 2.04 +R7U CBK CBJ HBC 108.527 1.50 +R7U CBK CBJ HBJ1 108.527 1.50 +R7U CBI CBJ HBC 109.441 1.50 +R7U CBI CBJ HBJ1 109.441 1.50 +R7U HBC CBJ HBJ1 107.996 1.76 +R7U CBJ CBI CBH 111.225 1.74 +R7U CBJ CBI HBD 109.593 1.50 +R7U CBJ CBI HBI1 109.593 1.50 +R7U CBH CBI HBD 109.323 1.50 +R7U CBH CBI HBI1 109.323 1.50 +R7U HBD CBI HBI1 108.037 1.50 +R7U CA0 CL6 CL5 113.907 3.00 +R7U CA0 CL6 HL11 108.837 1.50 +R7U CA0 CL6 HL12 108.837 1.50 +R7U CL5 CL6 HL11 108.780 1.50 +R7U CL5 CL6 HL12 108.780 1.50 +R7U HL11 CL6 HL12 107.681 2.99 +R7U CL0 CL5 CL6 114.825 3.00 +R7U CL0 CL5 HL21 108.552 1.50 +R7U CL0 CL5 HL22 108.552 1.50 +R7U CL6 CL5 HL21 108.800 1.50 +R7U CL6 CL5 HL22 108.800 1.50 +R7U HL21 CL5 HL22 107.600 1.65 +R7U NBL CBG CBH 111.943 3.00 +R7U NBL CBG CBF 109.378 3.00 +R7U NBL CBG HBG 108.335 2.43 +R7U CBH CBG CBF 112.583 3.00 +R7U CBH CBG HBG 108.939 1.69 +R7U CBF CBG HBG 109.106 1.60 +R7U CBI CBH CBG 111.291 3.00 +R7U CBI CBH HBE 109.626 1.50 +R7U CBI CBH HBH1 109.626 1.50 +R7U CBG CBH HBE 109.153 1.50 +R7U CBG CBH HBH1 109.153 1.50 +R7U HBE CBH HBH1 108.240 1.50 +R7U CBG CBF CBE 112.583 3.00 +R7U CBG CBF NBA 109.378 3.00 +R7U CBG CBF HBF 109.106 1.60 +R7U CBE CBF NBA 111.943 3.00 +R7U CBE CBF HBF 108.939 1.69 +R7U NBA CBF HBF 108.335 2.43 +R7U CBF CBE CBD 111.291 3.00 +R7U CBF CBE HBH 109.153 1.50 +R7U CBF CBE HBE1 109.153 1.50 +R7U CBD CBE HBH 109.626 1.50 +R7U CBD CBE HBE1 109.626 1.50 +R7U HBH CBE HBE1 108.240 1.50 +R7U CBE CBD CBC 111.225 1.74 +R7U CBE CBD HBI 109.323 1.50 +R7U CBE CBD HBD1 109.323 1.50 +R7U CBC CBD HBI 109.593 1.50 +R7U CBC CBD HBD1 109.593 1.50 +R7U HBI CBD HBD1 108.037 1.50 +R7U CBD CBC CBB 110.773 2.04 +R7U CBD CBC HBJ 109.441 1.50 +R7U CBD CBC HBC1 109.441 1.50 +R7U CBB CBC HBJ 108.527 1.50 +R7U CBB CBC HBC1 108.527 1.50 +R7U HBJ CBC HBC1 107.996 1.76 +R7U CBC CBB NBA 111.177 1.81 +R7U CBC CBB HBK 109.642 1.50 +R7U CBC CBB HBB1 109.642 1.50 +R7U NBA CBB HBK 108.644 3.00 +R7U NBA CBB HBB1 108.644 3.00 +R7U HBK CBB HBB1 108.110 1.50 +R7U CBF NBA CBB 111.133 2.52 +R7U NAD RU NAA 90.0 2.69 +R7U NAD RU NCL 90.0 2.69 +R7U NAD RU NCA 90.0 2.69 +R7U NAD RU NBL 90.0 2.69 +R7U NAD RU NBA 180.0 3.12 +R7U NAA RU NCL 90.0 2.69 +R7U NAA RU NCA 180.0 3.12 +R7U NAA RU NBL 90.0 2.69 +R7U NAA RU NBA 90.0 2.69 +R7U NCL RU NCA 90.0 2.69 +R7U NCL RU NBL 180.0 3.12 +R7U NCL RU NBA 90.0 2.69 +R7U NCA RU NBL 90.0 2.69 +R7U NCA RU NBA 90.0 2.69 +R7U NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -814,86 +825,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R7U sp2_sp3_25 CM1 NNG CM2 HM23 0.000 20.0 6 -R7U sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 -R7U sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 -R7U sp3_sp3_139 CL0 CL1 CL2 CL3 180.000 10.0 3 -R7U sp3_sp3_148 CL5 CL0 CL1 CL2 180.000 10.0 3 -R7U const_17 CAI CAJ CAK CAB 0.000 0.0 1 -R7U const_20 HAJ CAJ CAK CA0 0.000 0.0 1 -R7U const_sp2_sp2_1 CAC CAB CAK CAJ 0.000 0.0 1 -R7U const_sp2_sp2_4 NAA CAB CAK CA0 0.000 0.0 1 -R7U const_85 CAM CA0 CAK CAB 0.000 0.0 1 -R7U const_88 CL6 CA0 CAK CAJ 0.000 0.0 1 -R7U const_21 CAH CAI CAJ CAK 0.000 0.0 1 -R7U const_24 HAI CAI CAJ HAJ 0.000 0.0 1 -R7U const_33 CAK CAB CAC CAH 0.000 0.0 1 -R7U const_36 NAA CAB CAC NAD 0.000 0.0 1 -R7U const_sp2_sp2_5 CAK CAB NAA CAN 0.000 0.0 1 -R7U const_29 CAB CAC CAH CAI 0.000 0.0 1 -R7U const_32 NAD CAC CAH CAG 0.000 0.0 1 -R7U const_89 CAH CAC NAD CAE 0.000 0.0 1 -R7U const_25 CAC CAH CAI CAJ 0.000 0.0 1 -R7U const_28 CAG CAH CAI HAI 0.000 0.0 1 -R7U const_37 CAF CAG CAH CAC 0.000 0.0 1 -R7U const_40 HAG CAG CAH CAI 0.000 0.0 1 -R7U const_13 CAK CA0 CAM CAN 0.000 0.0 1 -R7U const_16 CL6 CA0 CAM HAM 0.000 0.0 1 -R7U sp2_sp3_38 CAK CA0 CL6 CL5 -90.000 20.0 6 -R7U sp2_sp3_31 CM2 NNG CM1 HM13 0.000 20.0 6 -R7U sp2_sp2_75 CNF CNE NNG CM2 180.000 5.0 2 -R7U sp2_sp2_78 CND CNE NNG CM1 180.000 5.0 2 -R7U const_41 CAE CAF CAG CAH 0.000 0.0 1 -R7U const_44 HAF CAF CAG HAG 0.000 0.0 1 -R7U const_45 NAD CAE CAF CAG 0.000 0.0 1 -R7U const_48 HAE CAE CAF HAF 0.000 0.0 1 -R7U const_49 CAF CAE NAD CAC 0.000 0.0 1 -R7U const_sp2_sp2_7 CAM CAN NAA CAB 0.000 0.0 1 -R7U const_sp2_sp2_9 CA0 CAM CAN NAA 0.000 0.0 1 -R7U const_12 HAM CAM CAN HAN 0.000 0.0 1 -R7U sp2_sp3_10 CCG NCL CCK CCJ 0.000 20.0 6 -R7U sp2_sp3_43 CCK NCL CCG CCH 0.000 20.0 6 -R7U sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 -R7U sp2_sp3_13 CCH CCI CCJ CCK 0.000 20.0 6 -R7U sp2_sp2_51 CCG CCH CCI CCJ 0.000 5.0 1 -R7U sp2_sp2_54 HCE CCH CCI HCD 0.000 5.0 1 -R7U sp2_sp3_19 CCI CCH CCG NCL 0.000 20.0 6 -R7U sp3_sp3_157 CCE CCF CCG NCL 180.000 10.0 3 -R7U sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 -R7U sp2_sp3_47 CCB NCA CCF CCG 120.000 20.0 6 -R7U sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 -R7U sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 -R7U sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 -R7U sp2_sp3_7 CCF NCA CCB CCC 0.000 20.0 6 -R7U const_55 CND CNE CNF CNA 0.000 0.0 1 -R7U const_58 NNG CNE CNF HNF 0.000 0.0 1 -R7U const_79 CNC CND CNE CNF 0.000 0.0 1 -R7U const_82 HND CND CNE NNG 0.000 0.0 1 -R7U sp2_sp3_4 CBG NBL CBK CBJ 0.000 20.0 6 -R7U sp2_sp3_49 CBK NBL CBG CBH 0.000 20.0 6 -R7U sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 -R7U sp3_sp3_166 CL1 CL0 CL5 CL6 180.000 10.0 3 -R7U sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 -R7U sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 -R7U sp3_sp3_175 CL0 CL5 CL6 CA0 180.000 10.0 3 -R7U sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 -R7U sp3_sp3_184 CBE CBF CBG NBL 180.000 10.0 3 -R7U sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 -R7U sp2_sp3_53 CBB NBA CBF CBG 120.000 20.0 6 -R7U const_59 CNB CNA CNF CNE 0.000 0.0 1 -R7U const_62 OL5 CNA CNF HNF 0.000 0.0 1 -R7U sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 -R7U sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 -R7U sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 -R7U sp2_sp3_1 CBF NBA CBB CBC 0.000 20.0 6 -R7U const_63 CNF CNA CNB CNC 0.000 0.0 1 -R7U const_66 OL5 CNA CNB HNB 0.000 0.0 1 -R7U sp2_sp2_83 CNF CNA OL5 CL4 180.000 5.0 2 -R7U const_67 CNA CNB CNC CND 0.000 0.0 1 -R7U const_70 HNB CNB CNC HNC 0.000 0.0 1 -R7U const_71 CNB CNC CND CNE 0.000 0.0 1 -R7U const_74 HNC CNC CND HND 0.000 0.0 1 -R7U sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 +R7U sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R7U sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R7U sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R7U sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R7U sp3_sp3_4 CL5 CL0 CL1 CL2 180.000 10.0 3 +R7U const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R7U const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R7U sp2_sp2_1 CL6 CA0 CAK CAJ 0.000 5.0 1 +R7U const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R7U const_3 CAK CAB CAC CAH 0.000 0.0 1 +R7U sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R7U const_4 CAB CAC CAH CAI 0.000 0.0 1 +R7U sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R7U const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R7U sp2_sp2_4 CAF CAG CAH CAC 0.000 5.0 1 +R7U sp2_sp2_5 CL6 CA0 CAM CAN 180.000 5.0 1 +R7U sp2_sp3_2 CAK CA0 CL6 CL5 -90.000 20.0 6 +R7U sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R7U sp2_sp2_6 CNF CNE NNG CM2 180.000 5.0 2 +R7U sp2_sp2_7 CAE CAF CAG CAH 0.000 5.0 1 +R7U sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R7U sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R7U sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R7U sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R7U sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R7U sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R7U sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R7U sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R7U sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R7U sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R7U sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R7U sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R7U sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R7U sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R7U sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R7U sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R7U sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R7U const_6 NNG CNE CNF CNA 180.000 0.0 1 +R7U const_7 CNC CND CNE NNG 180.000 0.0 1 +R7U sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R7U sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R7U sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R7U sp3_sp3_12 CL1 CL0 CL5 CL6 180.000 10.0 3 +R7U sp3_sp3_13 CBH CBI CBJ CBK 60.000 10.0 3 +R7U sp3_sp3_14 CBG CBH CBI CBJ -60.000 10.0 3 +R7U sp3_sp3_15 CL0 CL5 CL6 CA0 180.000 10.0 3 +R7U sp3_sp3_16 NBL CBG CBH CBI 60.000 10.0 3 +R7U sp3_sp3_17 CBE CBF CBG NBL 180.000 10.0 3 +R7U sp3_sp3_18 CBD CBE CBF CBG 180.000 10.0 3 +R7U sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R7U const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R7U sp3_sp3_19 CBC CBD CBE CBF -60.000 10.0 3 +R7U sp3_sp3_20 CBB CBC CBD CBE 60.000 10.0 3 +R7U sp3_sp3_21 NBA CBB CBC CBD -60.000 10.0 3 +R7U sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R7U const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R7U sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R7U const_10 CNA CNB CNC CND 0.000 0.0 1 +R7U const_11 CNB CNC CND CNE 0.000 0.0 1 +R7U sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -903,7 +894,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R7U chir_1 CCG NCL CCF CCH positive +R7U chir_1 CCG NCL CCF CCH negative R7U chir_2 CCF NCA CCG CCE negative R7U chir_3 CBG NBL CBF CBH positive R7U chir_4 CBF NBA CBG CBE negative @@ -913,64 +904,74 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R7U plan-1 CA0 0.020 -R7U plan-1 CAB 0.020 -R7U plan-1 CAC 0.020 -R7U plan-1 CAG 0.020 -R7U plan-1 CAH 0.020 -R7U plan-1 CAI 0.020 -R7U plan-1 CAJ 0.020 -R7U plan-1 CAK 0.020 -R7U plan-1 HAI 0.020 -R7U plan-1 HAJ 0.020 -R7U plan-1 NAA 0.020 -R7U plan-1 NAD 0.020 -R7U plan-2 CA0 0.020 -R7U plan-2 CAB 0.020 -R7U plan-2 CAC 0.020 -R7U plan-2 CAJ 0.020 -R7U plan-2 CAK 0.020 -R7U plan-2 CAM 0.020 -R7U plan-2 CAN 0.020 -R7U plan-2 CL6 0.020 -R7U plan-2 HAM 0.020 -R7U plan-2 HAN 0.020 -R7U plan-2 NAA 0.020 -R7U plan-3 CAB 0.020 -R7U plan-3 CAC 0.020 -R7U plan-3 CAE 0.020 -R7U plan-3 CAF 0.020 -R7U plan-3 CAG 0.020 -R7U plan-3 CAH 0.020 -R7U plan-3 CAI 0.020 -R7U plan-3 HAE 0.020 -R7U plan-3 HAF 0.020 -R7U plan-3 HAG 0.020 -R7U plan-3 NAD 0.020 -R7U plan-4 CNA 0.020 -R7U plan-4 CNB 0.020 -R7U plan-4 CNC 0.020 -R7U plan-4 CND 0.020 -R7U plan-4 CNE 0.020 -R7U plan-4 CNF 0.020 -R7U plan-4 HNB 0.020 -R7U plan-4 HNC 0.020 -R7U plan-4 HND 0.020 -R7U plan-4 HNF 0.020 -R7U plan-4 NNG 0.020 -R7U plan-4 OL5 0.020 -R7U plan-5 CM1 0.020 -R7U plan-5 CM2 0.020 -R7U plan-5 CNE 0.020 -R7U plan-5 NNG 0.020 -R7U plan-6 CCH 0.020 -R7U plan-6 CCI 0.020 -R7U plan-6 CCJ 0.020 -R7U plan-6 HCD 0.020 -R7U plan-7 CCG 0.020 -R7U plan-7 CCH 0.020 -R7U plan-7 CCI 0.020 -R7U plan-7 HCE 0.020 +R7U plan-12 RU 0.060 +R7U plan-12 NAD 0.060 +R7U plan-12 CAC 0.060 +R7U plan-12 CAE 0.060 +R7U plan-13 RU 0.060 +R7U plan-13 NAA 0.060 +R7U plan-13 CAB 0.060 +R7U plan-13 CAN 0.060 +R7U plan-1 CA0 0.020 +R7U plan-1 CAB 0.020 +R7U plan-1 CAC 0.020 +R7U plan-1 CAG 0.020 +R7U plan-1 CAH 0.020 +R7U plan-1 CAI 0.020 +R7U plan-1 CAJ 0.020 +R7U plan-1 CAK 0.020 +R7U plan-1 HAI 0.020 +R7U plan-1 HAJ 0.020 +R7U plan-1 NAA 0.020 +R7U plan-1 NAD 0.020 +R7U plan-2 CNA 0.020 +R7U plan-2 CNB 0.020 +R7U plan-2 CNC 0.020 +R7U plan-2 CND 0.020 +R7U plan-2 CNE 0.020 +R7U plan-2 CNF 0.020 +R7U plan-2 HNB 0.020 +R7U plan-2 HNC 0.020 +R7U plan-2 HND 0.020 +R7U plan-2 HNF 0.020 +R7U plan-2 NNG 0.020 +R7U plan-2 OL5 0.020 +R7U plan-3 CM1 0.020 +R7U plan-3 CM2 0.020 +R7U plan-3 CNE 0.020 +R7U plan-3 NNG 0.020 +R7U plan-4 CA0 0.020 +R7U plan-4 CAK 0.020 +R7U plan-4 CAM 0.020 +R7U plan-4 CL6 0.020 +R7U plan-5 CAF 0.020 +R7U plan-5 CAG 0.020 +R7U plan-5 CAH 0.020 +R7U plan-5 HAG 0.020 +R7U plan-6 CAE 0.020 +R7U plan-6 CAF 0.020 +R7U plan-6 CAG 0.020 +R7U plan-6 HAF 0.020 +R7U plan-7 CAE 0.020 +R7U plan-7 CAF 0.020 +R7U plan-7 HAE 0.020 +R7U plan-7 NAD 0.020 +R7U plan-8 CAM 0.020 +R7U plan-8 CAN 0.020 +R7U plan-8 HAN 0.020 +R7U plan-8 NAA 0.020 +R7U plan-9 CA0 0.020 +R7U plan-9 CAM 0.020 +R7U plan-9 CAN 0.020 +R7U plan-9 HAM 0.020 +R7U plan-10 CCH 0.020 +R7U plan-10 CCI 0.020 +R7U plan-10 CCJ 0.020 +R7U plan-10 HCD 0.020 +R7U plan-11 CCG 0.020 +R7U plan-11 CCH 0.020 +R7U plan-11 CCI 0.020 +R7U plan-11 HCE 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -983,18 +984,18 @@ R7U ring-1 CAB YES R7U ring-1 CAC YES R7U ring-1 CAH YES R7U ring-1 CAI YES -R7U ring-2 CAK YES -R7U ring-2 CAB YES -R7U ring-2 CA0 YES -R7U ring-2 NAA YES -R7U ring-2 CAN YES -R7U ring-2 CAM YES -R7U ring-3 CAC YES -R7U ring-3 CAH YES -R7U ring-3 CAG YES -R7U ring-3 CAF YES -R7U ring-3 CAE YES -R7U ring-3 NAD YES +R7U ring-2 CAK NO +R7U ring-2 CAB NO +R7U ring-2 CA0 NO +R7U ring-2 NAA NO +R7U ring-2 CAN NO +R7U ring-2 CAM NO +R7U ring-3 CAC NO +R7U ring-3 CAH NO +R7U ring-3 CAG NO +R7U ring-3 CAF NO +R7U ring-3 CAE NO +R7U ring-3 NAD NO R7U ring-4 NCL NO R7U ring-4 CCK NO R7U ring-4 CCJ NO @@ -1031,14 +1032,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R7U acedrg 290 "dictionary generator" -R7U acedrg_database 12 "data source" -R7U rdkit 2019.09.1 "Chemoinformatics tool" -R7U servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R7U servalcat 0.4.62 'optimization tool' +R7U acedrg 311 'dictionary generator' +R7U 'acedrg_database' 12 'data source' +R7U rdkit 2019.09.1 'Chemoinformatics tool' +R7U servalcat 0.4.93 'optimization tool' +R7U metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R9A.cif b/r/R9A.cif index 6261604898..be262094fb 100644 --- a/r/R9A.cif +++ b/r/R9A.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R9A R9A "RUTHENIUM WIRE, 9 CARBON LINKER" NON-POLYMER 126 57 . data_comp_R9A - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,133 +20,133 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R9A RU RU RU RU 6.00 9.065 16.329 21.424 -R9A CM2 CM2 C CH3 0 3.005 0.316 26.485 -R9A NNG NNG N NH0 0 4.064 -0.259 25.658 -R9A CM1 CM1 C CH3 0 4.614 -1.580 25.956 -R9A CNE CNE C CR6 0 4.550 0.455 24.584 -R9A CNF CNF C CR16 0 5.688 1.273 24.719 -R9A CNA CNA C CR6 0 6.167 2.011 23.639 -R9A CNB CNB C CR16 0 5.545 1.925 22.404 -R9A CNC CNC C CR16 0 4.433 1.124 22.258 -R9A CND CND C CR16 0 3.931 0.395 23.320 -R9A OL5 OL5 O O 0 7.282 2.822 23.698 -R9A CL4 CL4 C CH2 0 7.404 3.870 24.691 -R9A CL3 CL3 C CH2 0 6.483 5.044 24.409 -R9A CL2 CL2 C CH2 0 6.514 6.146 25.474 -R9A CL1 CL1 C CH2 0 5.254 6.386 26.317 -R9A CAK CAK C CR66 0 8.701 11.990 23.028 -R9A CAJ CAJ C CR16 0 9.219 10.730 22.576 -R9A CAB CAB C CR66 0 9.110 13.185 22.371 -R9A CAC CAC C CR66 0 10.047 13.102 21.258 -R9A CAH CAH C CR66 0 10.517 11.821 20.871 -R9A CA0 CA0 C CR6 0 7.777 12.078 24.135 -R9A CAI CAI C CR16 0 10.070 10.655 21.547 -R9A CAG CAG C CR16 0 11.419 11.732 19.812 -R9A CAF CAF C CR16 0 11.830 12.852 19.193 -R9A CAE CAE C CR16 0 11.339 14.083 19.640 -R9A NAD NAD N NRD6 -1 10.481 14.256 20.647 -R9A NAA NAA N NRD6 -1 8.628 14.405 22.732 -R9A CAN CAN C CR16 0 7.820 14.435 23.779 -R9A CAM CAM C CR16 0 7.363 13.329 24.493 -R9A NCL NCL N NRD6 -1 8.249 16.043 19.129 -R9A CCK CCK C CH2 0 7.161 15.561 18.218 -R9A CCJ CCJ C CH2 0 6.343 16.711 17.636 -R9A CCI CCI C CR16 0 6.990 18.047 17.633 -R9A CCG CCG C CH1 0 9.091 17.096 18.419 -R9A CCH CCH C CR16 0 8.234 18.263 18.030 -R9A CCF CCF C CH1 0 10.394 17.431 19.162 -R9A CCE CCE C CH2 0 11.477 18.105 18.327 -R9A CCD CCD C CH2 0 12.796 18.240 19.116 -R9A CCC CCC C CH2 0 12.578 18.924 20.459 -R9A CCB CCB C CH2 0 11.423 18.342 21.232 -R9A NCA NCA N NRD6 -1 10.162 18.132 20.444 -R9A NBL NBL N NRD6 -1 9.659 17.208 23.653 -R9A CBK CBK C CH2 0 10.802 17.281 24.634 -R9A CL0 CL0 C CH2 0 4.249 7.469 25.904 -R9A CBJ CBJ C CH2 0 11.332 18.676 24.878 -R9A CBI CBI C CH2 0 10.295 19.804 24.898 -R9A CL6 CL6 C CH2 0 5.713 9.597 26.550 -R9A CL7 CL7 C CH2 0 6.282 10.931 26.068 -R9A CL5 CL5 C CH2 0 4.674 8.918 25.647 -R9A CBG CBG C CH1 0 8.537 18.169 24.090 -R9A CL8 CL8 C CH2 0 7.306 10.869 24.925 -R9A CBH CBH C CH2 0 9.081 19.583 23.962 -R9A CBF CBF C CH1 0 7.156 17.853 23.448 -R9A CBE CBE C CH2 0 5.949 18.736 23.737 -R9A CBD CBD C CH2 0 4.646 18.033 23.275 -R9A CBC CBC C CH2 0 4.714 17.612 21.811 -R9A CBB CBB C CH2 0 6.011 16.939 21.435 -R9A NBA NBA N NRD6 -1 7.250 17.601 21.976 -R9A HM23 HM23 H H 0 2.765 -0.285 27.213 -R9A HM22 HM22 H H 0 2.217 0.479 25.937 -R9A HM21 HM21 H H 0 3.309 1.162 26.859 -R9A HM13 HM13 H H 0 4.326 -1.885 26.836 -R9A HM12 HM12 H H 0 5.586 -1.538 25.941 -R9A HM11 HM11 H H 0 4.314 -2.216 25.284 -R9A HNF HNF H H 0 6.111 1.327 25.558 -R9A HNB HNB H H 0 5.877 2.418 21.669 -R9A HNC HNC H H 0 4.008 1.074 21.420 -R9A HND HND H H 0 3.169 -0.145 23.202 -R9A HL91 HL91 H H 0 8.335 4.187 24.704 -R9A HL92 HL92 H H 0 7.207 3.503 25.582 -R9A HL81 HL81 H H 0 5.563 4.710 24.317 -R9A HL82 HL82 H H 0 6.738 5.439 23.547 -R9A HL71 HL71 H H 0 6.755 6.985 25.026 -R9A HL72 HL72 H H 0 7.250 5.957 26.099 -R9A HL61 HL61 H H 0 5.548 6.592 27.231 -R9A HL62 HL62 H H 0 4.762 5.538 26.379 -R9A HAJ HAJ H H 0 8.950 9.938 22.995 -R9A HAI HAI H H 0 10.403 9.815 21.280 -R9A HAG HAG H H 0 11.737 10.891 19.533 -R9A HAF HAF H H 0 12.442 12.811 18.479 -R9A HAE HAE H H 0 11.647 14.836 19.196 -R9A HAN HAN H H 0 7.506 15.249 24.049 -R9A HAM HAM H H 0 6.764 13.448 25.207 -R9A HCK HCK H H 0 6.577 14.973 18.735 -R9A HCK1 HCK1 H H 0 7.552 15.033 17.492 -R9A HCJ HCJ H H 0 5.507 16.792 18.135 -R9A HCJ1 HCJ1 H H 0 6.105 16.498 16.712 -R9A HCI HCI H H 0 6.487 18.797 17.346 -R9A HCG HCG H H 0 9.363 16.697 17.551 -R9A HCH HCH H H 0 8.577 19.148 18.046 -R9A HCF HCF H H 0 10.761 16.593 19.458 -R9A HCE HCE H H 0 11.165 18.996 18.051 -R9A HCE1 HCE1 H H 0 11.638 17.572 17.514 -R9A HCD HCD H H 0 13.439 18.760 18.586 -R9A HCD1 HCD1 H H 0 13.180 17.347 19.262 -R9A HCC HCC H H 0 12.413 19.853 20.320 -R9A HCC1 HCC1 H H 0 13.369 18.841 20.989 -R9A HCB HCB H H 0 11.204 18.937 21.945 -R9A HCB1 HCB1 H H 0 11.685 17.506 21.617 -R9A HBK HBK H H 0 11.505 16.734 24.284 -R9A HBK1 HBK1 H H 0 10.521 16.897 25.465 -R9A HL51 HL51 H H 0 3.551 7.492 26.594 -R9A HL52 HL52 H H 0 3.804 7.152 25.088 -R9A HBJ HBJ H H 0 11.981 18.867 24.205 -R9A HBJ1 HBJ1 H H 0 11.792 18.670 25.715 -R9A HBI HBI H H 0 10.736 20.644 24.644 -R9A HBI1 HBI1 H H 0 9.965 19.914 25.816 -R9A HL31 HL31 H H 0 5.301 9.744 27.430 -R9A HL32 HL32 H H 0 6.464 8.981 26.689 -R9A HL21 HL21 H H 0 6.699 11.381 26.835 -R9A HL22 HL22 H H 0 5.532 11.502 25.790 -R9A HL41 HL41 H H 0 3.863 9.470 25.670 -R9A HL42 HL42 H H 0 5.004 8.961 24.723 -R9A HBG HBG H H 0 8.414 17.997 25.059 -R9A HL11 HL11 H H 0 8.111 10.458 25.302 -R9A HL12 HL12 H H 0 6.962 10.242 24.258 -R9A HBH HBH H H 0 9.346 19.746 23.029 -R9A HBH1 HBH1 H H 0 8.378 20.231 24.195 -R9A HBF HBF H H 0 6.907 16.991 23.821 -R9A HBE HBE H H 0 6.051 19.593 23.265 -R9A HBE1 HBE1 H H 0 5.901 18.918 24.703 -R9A HBD HBD H H 0 3.888 18.644 23.402 -R9A HBD1 HBD1 H H 0 4.489 17.240 23.834 -R9A HBC HBC H H 0 4.601 18.379 21.255 -R9A HBC1 HBC1 H H 0 3.998 17.008 21.624 -R9A HBB HBB H H 0 6.092 16.950 20.488 -R9A HBB1 HBB1 H H 0 5.993 16.024 21.719 +R9A RU RU RU RU 6.00 8.558 15.922 21.211 +R9A CM2 CM2 C CH3 0 4.063 -0.439 26.106 +R9A NNG NNG N NH0 0 3.707 -0.261 24.687 +R9A CM1 CM1 C CH3 0 2.699 -1.200 24.166 +R9A CNE CNE C CR6 0 4.278 0.744 23.889 +R9A CNF CNF C CR16 0 5.201 1.681 24.414 +R9A CNA CNA C CR6 0 5.759 2.690 23.625 +R9A CNB CNB C CR16 0 5.439 2.775 22.284 +R9A CNC CNC C CR16 0 4.554 1.875 21.742 +R9A CND CND C CR16 0 3.979 0.878 22.507 +R9A OL5 OL5 O O 0 6.668 3.673 23.976 +R9A CL4 CL4 C CH2 0 7.341 3.709 25.258 +R9A CL3 CL3 C CH2 0 7.732 5.141 25.581 +R9A CL2 CL2 C CH2 0 6.771 5.947 26.465 +R9A CL1 CL1 C CH2 0 5.723 6.830 25.777 +R9A CAK CAK C CR66 0 8.913 12.274 23.370 +R9A CAJ CAJ C CR16 0 8.779 10.915 22.885 +R9A CAB CAB C CR66 0 8.760 13.319 22.443 +R9A CAC CAC C CR66 0 8.488 13.036 21.076 +R9A CAH CAH C CR66 0 8.362 11.703 20.645 +R9A CA0 CA0 C CR6 0 9.211 12.640 24.770 +R9A CAI CAI C CR16 0 8.518 10.648 21.596 +R9A CAG CAG C CR16 0 8.088 11.459 19.286 +R9A CAF CAF C CR16 0 7.954 12.507 18.420 +R9A CAE CAE C CR16 0 8.094 13.823 18.887 +R9A NAD NAD N NRD6 -1 8.347 14.088 20.169 +R9A NAA NAA N NRD6 -1 8.877 14.648 22.832 +R9A CAN CAN C CR16 0 9.136 14.970 24.097 +R9A CAM CAM C CR16 0 9.300 14.000 25.094 +R9A NCL NCL N NRD6 -1 8.338 17.146 19.514 +R9A CCK CCK C CH2 0 7.040 17.359 18.817 +R9A CCJ CCJ C CH2 0 7.153 18.354 17.680 +R9A CCI CCI C CR16 0 8.355 18.141 16.865 +R9A CCG CCG C CH1 0 9.659 17.449 18.849 +R9A CCH CCH C CR16 0 9.501 17.730 17.382 +R9A CCF CCF C CH1 0 10.718 16.375 19.202 +R9A CCE CCE C CH2 0 12.163 16.756 18.896 +R9A CCD CCD C CH2 0 13.178 15.678 19.334 +R9A CCC CCC C CH2 0 13.007 15.286 20.797 +R9A CCB CCB C CH2 0 11.578 14.955 21.138 +R9A NCA NCA N NRD6 -1 10.614 15.988 20.654 +R9A NBL NBL N NRD6 -1 8.663 17.605 22.459 +R9A CBK CBK C CH2 0 9.865 18.492 22.458 +R9A CL0 CL0 C CH2 0 5.650 8.303 26.186 +R9A CBJ CBJ C CH2 0 9.828 19.528 23.550 +R9A CBI CBI C CH2 0 8.501 20.278 23.588 +R9A CL6 CL6 C CH2 0 7.796 9.739 26.736 +R9A CL7 CL7 C CH2 0 8.216 11.211 26.703 +R9A CL5 CL5 C CH2 0 6.766 9.244 25.712 +R9A CBG CBG C CH1 0 7.312 18.262 22.533 +R9A CL8 CL8 C CH2 0 9.450 11.614 25.875 +R9A CBH CBH C CH2 0 7.294 19.320 23.633 +R9A CBF CBF C CH1 0 6.151 17.199 22.550 +R9A CBE CBE C CH2 0 5.655 16.597 23.861 +R9A CBD CBD C CH2 0 4.529 15.551 23.669 +R9A CBC CBC C CH2 0 4.909 14.458 22.676 +R9A CBB CBB C CH2 0 5.472 15.019 21.398 +R9A NBA NBA N NRD6 -1 6.525 16.046 21.660 +R9A HM23 HM23 H H 0 3.598 -1.199 26.499 +R9A HM22 HM22 H H 0 3.820 0.360 26.608 +R9A HM21 HM21 H H 0 5.020 -0.594 26.188 +R9A HM13 HM13 H H 0 2.374 -1.798 24.862 +R9A HM12 HM12 H H 0 3.089 -1.739 23.456 +R9A HM11 HM11 H H 0 1.939 -0.703 23.814 +R9A HNF HNF H H 0 5.423 1.634 25.322 +R9A HNB HNB H H 0 5.823 3.450 21.745 +R9A HNC HNC H H 0 4.334 1.940 20.829 +R9A HND HND H H 0 3.379 0.284 22.096 +R9A HL91 HL91 H H 0 8.148 3.148 25.220 +R9A HL92 HL92 H H 0 6.760 3.354 25.963 +R9A HL81 HL81 H H 0 7.863 5.623 24.734 +R9A HL82 HL82 H H 0 8.604 5.119 26.030 +R9A HL71 HL71 H H 0 7.316 6.516 27.053 +R9A HL72 HL72 H H 0 6.294 5.326 27.059 +R9A HL61 HL61 H H 0 4.841 6.430 25.943 +R9A HL62 HL62 H H 0 5.863 6.792 24.805 +R9A HAJ HAJ H H 0 8.875 10.201 23.482 +R9A HAI HAI H H 0 8.436 9.757 21.313 +R9A HAG HAG H H 0 7.996 10.578 18.975 +R9A HAF HAF H H 0 7.770 12.349 17.514 +R9A HAE HAE H H 0 8.023 14.533 18.274 +R9A HAN HAN H H 0 9.217 15.876 24.335 +R9A HAM HAM H H 0 9.470 14.261 25.984 +R9A HCK HCK H H 0 6.388 17.681 19.467 +R9A HCK1 HCK1 H H 0 6.725 16.501 18.474 +R9A HCJ HCJ H H 0 7.175 19.262 18.040 +R9A HCJ1 HCJ1 H H 0 6.367 18.284 17.103 +R9A HCI HCI H H 0 8.311 18.303 15.933 +R9A HCG HCG H H 0 9.960 18.306 19.240 +R9A HCH HCH H H 0 10.237 17.624 16.793 +R9A HCF HCF H H 0 10.508 15.561 18.683 +R9A HCE HCE H H 0 12.374 17.601 19.354 +R9A HCE1 HCE1 H H 0 12.257 16.907 17.928 +R9A HCD HCD H H 0 14.088 16.020 19.195 +R9A HCD1 HCD1 H H 0 13.068 14.883 18.768 +R9A HCC HCC H H 0 13.296 16.004 21.356 +R9A HCC1 HCC1 H H 0 13.550 14.524 20.988 +R9A HCB HCB H H 0 11.489 14.883 22.088 +R9A HCB1 HCB1 H H 0 11.343 14.110 20.754 +R9A HBK HBK H H 0 9.924 18.924 21.606 +R9A HBK1 HBK1 H H 0 10.642 17.945 22.567 +R9A HL51 HL51 H H 0 5.595 8.343 27.166 +R9A HL52 HL52 H H 0 4.799 8.661 25.851 +R9A HBJ HBJ H H 0 10.541 20.146 23.408 +R9A HBJ1 HBJ1 H H 0 9.974 19.093 24.388 +R9A HBI HBI H H 0 8.428 20.853 22.795 +R9A HBI1 HBI1 H H 0 8.480 20.857 24.381 +R9A HL31 HL31 H H 0 7.453 9.557 27.638 +R9A HL32 HL32 H H 0 8.605 9.189 26.636 +R9A HL21 HL21 H H 0 8.381 11.487 27.631 +R9A HL22 HL22 H H 0 7.451 11.742 26.390 +R9A HL41 HL41 H H 0 6.335 10.027 25.303 +R9A HL42 HL42 H H 0 7.259 8.798 24.988 +R9A HBG HBG H H 0 7.236 18.747 21.675 +R9A HL11 HL11 H H 0 10.128 11.971 26.492 +R9A HL12 HL12 H H 0 9.863 10.809 25.488 +R9A HBH HBH H H 0 6.464 19.843 23.553 +R9A HBH1 HBH1 H H 0 7.283 18.873 24.510 +R9A HBF HBF H H 0 5.372 17.624 22.114 +R9A HBE HBE H H 0 5.317 17.320 24.437 +R9A HBE1 HBE1 H H 0 6.414 16.175 24.323 +R9A HBD HBD H H 0 3.718 16.007 23.355 +R9A HBD1 HBD1 H H 0 4.323 15.141 24.538 +R9A HBC HBC H H 0 4.138 13.935 22.466 +R9A HBC1 HBC1 H H 0 5.561 13.881 23.069 +R9A HBB HBB H H 0 4.770 15.426 20.890 +R9A HBB1 HBB1 H H 0 5.838 14.308 20.874 loop_ _chem_comp_tree.comp_id @@ -312,20 +311,20 @@ R9A CL4 C(OC[6a])(CCHH)(H)2 R9A CL3 C(CCHH)(CHHO)(H)2 R9A CL2 C(CCHH)2(H)2 R9A CL1 C(CCHH)2(H)2 -R9A CAK C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -R9A CAJ C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} -R9A CAB C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){1|C<4>,2|H<1>,4|C<3>} -R9A CAC C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} -R9A CAH C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} -R9A CA0 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} -R9A CAI C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} -R9A CAG C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -R9A CAF C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} -R9A CAE C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -R9A NAD N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R9A NAA N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} -R9A CAN C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>} -R9A CAM C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]H)(H){2|C<3>} +R9A CAK C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]C){1|N<2>,2|C<3>,2|H<1>} +R9A CAJ C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|C<4>,1|N<2>,3|C<3>} +R9A CAB C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){1|C<4>,2|H<1>,4|C<3>} +R9A CAC C[6,6a](C[6,6a]C[6,6a]N[6])(C[6,6a]C[6a]C[6])(N[6]C[6]){3|H<1>,4|C<3>} +R9A CAH C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]H)(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +R9A CA0 C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCHH){1|N<2>,2|C<3>,2|H<1>} +R9A CAI C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +R9A CAG C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>} +R9A CAF C[6](C[6]C[6,6a]H)(C[6]N[6]H)(H){2|C<3>} +R9A CAE C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|H<1>,2|C<3>} +R9A NAD N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R9A NAA N[6](C[6,6a]C[6,6a]2)(C[6]C[6]H){1|H<1>,1|N<2>,3|C<3>} +R9A CAN C[6](N[6]C[6,6a])(C[6]C[6]H)(H){1|C<4>,2|C<3>} +R9A CAM C[6](C[6]C[6,6a]C)(C[6]N[6]H)(H){2|C<3>} R9A NCL N[6](C[6]C[6]2H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>} R9A CCK C[6](C[6]C[6]HH)(N[6]C[6])(H)2{1|C<3>,1|C<4>,2|H<1>} R9A CCJ C[6](C[6]N[6]HH)(C[6]C[6]H)(H)2{1|C<4>,1|H<1>} @@ -344,10 +343,10 @@ R9A CL0 C(CCHH)2(H)2 R9A CBJ C[6](C[6]C[6]HH)(C[6]N[6]HH)(H)2{1|C<4>,2|H<1>} R9A CBI C[6](C[6]C[6]HH)2(H)2{1|C<4>,1|N<2>,3|H<1>} R9A CL6 C(CCHH)2(H)2 -R9A CL7 C(CC[6a]HH)(CCHH)(H)2 +R9A CL7 C(CC[6]HH)(CCHH)(H)2 R9A CL5 C(CCHH)2(H)2 R9A CBG C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} -R9A CL8 C(C[6a]C[6a,6a]C[6a])(CCHH)(H)2 +R9A CL8 C(C[6]C[6,6a]C[6])(CCHH)(H)2 R9A CBH C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} R9A CBF C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(N[6]C[6])(H){3|C<4>,6|H<1>} R9A CBE C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(H)2{1|N<2>,2|C<4>,3|H<1>} @@ -373,13 +372,13 @@ R9A HL71 H(CCCH) R9A HL72 H(CCCH) R9A HL61 H(CCCH) R9A HL62 H(CCCH) -R9A HAJ H(C[6a]C[6a,6a]C[6a]) -R9A HAI H(C[6a]C[6a,6a]C[6a]) -R9A HAG H(C[6a]C[6a,6a]C[6a]) -R9A HAF H(C[6a]C[6a]2) -R9A HAE H(C[6a]C[6a]N[6a]) -R9A HAN H(C[6a]C[6a]N[6a]) -R9A HAM H(C[6a]C[6a]2) +R9A HAJ H(C[6a]C[6,6a]C[6a]) +R9A HAI H(C[6a]C[6,6a]C[6a]) +R9A HAG H(C[6]C[6,6a]C[6]) +R9A HAF H(C[6]C[6]2) +R9A HAE H(C[6]C[6]N[6]) +R9A HAN H(C[6]C[6]N[6]) +R9A HAM H(C[6]C[6]2) R9A HCK H(C[6]C[6]N[6]H) R9A HCK1 H(C[6]C[6]N[6]H) R9A HCJ H(C[6]C[6]2H) @@ -411,8 +410,8 @@ R9A HL22 H(CCCH) R9A HL41 H(CCCH) R9A HL42 H(CCCH) R9A HBG H(C[6]C[6]2N[6]) -R9A HL11 H(CC[6a]CH) -R9A HL12 H(CC[6a]CH) +R9A HL11 H(CC[6]CH) +R9A HL12 H(CC[6]CH) R9A HBH H(C[6]C[6]2H) R9A HBH1 H(C[6]C[6]2H) R9A HBF H(C[6]C[6]2N[6]) @@ -435,12 +434,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R9A NAD RU SING n 2.07 0.06 2.07 0.06 -R9A NAA RU SING n 2.07 0.06 2.07 0.06 -R9A RU NCL SING n 2.07 0.06 2.07 0.06 -R9A RU NCA SING n 2.07 0.06 2.07 0.06 -R9A RU NBL SING n 2.07 0.06 2.07 0.06 -R9A RU NBA SING n 2.07 0.06 2.07 0.06 +R9A NAD RU SINGLE n 2.07 0.06 2.07 0.06 +R9A NAA RU SINGLE n 2.07 0.06 2.07 0.06 +R9A RU NCL SINGLE n 2.07 0.06 2.07 0.06 +R9A RU NCA SINGLE n 2.07 0.06 2.07 0.06 +R9A RU NBL SINGLE n 2.07 0.06 2.07 0.06 +R9A RU NBA SINGLE n 2.07 0.06 2.07 0.06 R9A CM2 NNG SINGLE n 1.448 0.0137 1.448 0.0137 R9A NNG CM1 SINGLE n 1.448 0.0137 1.448 0.0137 R9A NNG CNE SINGLE n 1.373 0.0114 1.373 0.0114 @@ -456,23 +455,23 @@ R9A CL4 CL3 SINGLE n 1.504 0.0190 1.504 0.0190 R9A CL3 CL2 SINGLE n 1.526 0.0107 1.526 0.0107 R9A CL2 CL1 SINGLE n 1.523 0.0122 1.523 0.0122 R9A CL1 CL0 SINGLE n 1.523 0.0122 1.523 0.0122 -R9A CAK CAJ SINGLE y 1.434 0.0100 1.434 0.0100 -R9A CAK CAB SINGLE y 1.413 0.0100 1.413 0.0100 -R9A CAK CA0 DOUBLE y 1.437 0.0102 1.437 0.0102 -R9A CAJ CAI DOUBLE y 1.347 0.0124 1.347 0.0124 -R9A CAB CAC DOUBLE y 1.447 0.0123 1.447 0.0123 -R9A CAB NAA SINGLE y 1.357 0.0117 1.357 0.0117 -R9A CAC CAH SINGLE y 1.411 0.0106 1.411 0.0106 -R9A CAC NAD SINGLE y 1.358 0.0123 1.358 0.0123 -R9A CAH CAI SINGLE y 1.430 0.0157 1.430 0.0157 -R9A CAH CAG DOUBLE y 1.402 0.0145 1.402 0.0145 -R9A CA0 CAM SINGLE y 1.372 0.0129 1.372 0.0129 -R9A CA0 CL8 SINGLE n 1.510 0.0100 1.510 0.0100 -R9A CAG CAF SINGLE y 1.357 0.0130 1.357 0.0130 -R9A CAF CAE DOUBLE y 1.402 0.0103 1.402 0.0103 -R9A CAE NAD SINGLE y 1.325 0.0104 1.325 0.0104 -R9A NAA CAN SINGLE y 1.325 0.0103 1.325 0.0103 -R9A CAN CAM DOUBLE y 1.403 0.0100 1.403 0.0100 +R9A CAK CAJ SINGLE y 1.432 0.0169 1.432 0.0169 +R9A CAK CAB SINGLE y 1.398 0.0113 1.398 0.0113 +R9A CAK CA0 DOUBLE n 1.429 0.0200 1.429 0.0200 +R9A CAJ CAI DOUBLE y 1.344 0.0164 1.344 0.0164 +R9A CAB CAC DOUBLE y 1.407 0.0200 1.407 0.0200 +R9A CAB NAA SINGLE n 1.368 0.0200 1.368 0.0200 +R9A CAC CAH SINGLE y 1.404 0.0146 1.404 0.0146 +R9A CAC NAD SINGLE n 1.368 0.0200 1.368 0.0200 +R9A CAH CAI SINGLE y 1.431 0.0129 1.431 0.0129 +R9A CAH CAG DOUBLE n 1.403 0.0133 1.403 0.0133 +R9A CA0 CAM SINGLE n 1.388 0.0156 1.388 0.0156 +R9A CA0 CL8 SINGLE n 1.505 0.0170 1.505 0.0170 +R9A CAG CAF SINGLE n 1.360 0.0140 1.360 0.0140 +R9A CAF CAE DOUBLE n 1.400 0.0114 1.400 0.0114 +R9A CAE NAD SINGLE n 1.320 0.0152 1.320 0.0152 +R9A NAA CAN SINGLE n 1.320 0.0152 1.320 0.0152 +R9A CAN CAM DOUBLE n 1.400 0.0114 1.400 0.0114 R9A NCL CCK SINGLE n 1.447 0.0200 1.447 0.0200 R9A NCL CCG SINGLE n 1.467 0.0200 1.467 0.0200 R9A CCK CCJ SINGLE n 1.507 0.0128 1.507 0.0128 @@ -492,9 +491,9 @@ R9A CBK CBJ SINGLE n 1.501 0.0100 1.501 0.0100 R9A CL0 CL5 SINGLE n 1.523 0.0122 1.523 0.0122 R9A CBJ CBI SINGLE n 1.518 0.0119 1.518 0.0119 R9A CBI CBH SINGLE n 1.524 0.0198 1.524 0.0198 -R9A CL6 CL7 SINGLE n 1.524 0.0119 1.524 0.0119 +R9A CL6 CL7 SINGLE n 1.525 0.0100 1.525 0.0100 R9A CL6 CL5 SINGLE n 1.523 0.0122 1.523 0.0122 -R9A CL7 CL8 SINGLE n 1.527 0.0100 1.527 0.0100 +R9A CL7 CL8 SINGLE n 1.522 0.0200 1.522 0.0200 R9A CBG CBH SINGLE n 1.513 0.0111 1.513 0.0111 R9A CBG CBF SINGLE n 1.536 0.0170 1.536 0.0170 R9A CBF CBE SINGLE n 1.513 0.0111 1.513 0.0111 @@ -521,13 +520,13 @@ R9A CL2 HL71 SINGLE n 1.092 0.0100 0.982 0.0163 R9A CL2 HL72 SINGLE n 1.092 0.0100 0.982 0.0163 R9A CL1 HL61 SINGLE n 1.092 0.0100 0.982 0.0163 R9A CL1 HL62 SINGLE n 1.092 0.0100 0.982 0.0163 -R9A CAJ HAJ SINGLE n 1.085 0.0150 0.937 0.0105 -R9A CAI HAI SINGLE n 1.085 0.0150 0.942 0.0181 -R9A CAG HAG SINGLE n 1.085 0.0150 0.941 0.0175 -R9A CAF HAF SINGLE n 1.085 0.0150 0.941 0.0183 -R9A CAE HAE SINGLE n 1.085 0.0150 0.942 0.0200 -R9A CAN HAN SINGLE n 1.085 0.0150 0.948 0.0194 -R9A CAM HAM SINGLE n 1.085 0.0150 0.943 0.0169 +R9A CAJ HAJ SINGLE n 1.085 0.0150 0.938 0.0161 +R9A CAI HAI SINGLE n 1.085 0.0150 0.938 0.0161 +R9A CAG HAG SINGLE n 1.085 0.0150 0.939 0.0163 +R9A CAF HAF SINGLE n 1.085 0.0150 0.938 0.0165 +R9A CAE HAE SINGLE n 1.085 0.0150 0.941 0.0103 +R9A CAN HAN SINGLE n 1.085 0.0150 0.941 0.0103 +R9A CAM HAM SINGLE n 1.085 0.0150 0.942 0.0100 R9A CCK HCK SINGLE n 1.092 0.0100 0.977 0.0200 R9A CCK HCK1 SINGLE n 1.092 0.0100 0.977 0.0200 R9A CCJ HCJ SINGLE n 1.092 0.0100 0.977 0.0200 @@ -559,8 +558,8 @@ R9A CL7 HL22 SINGLE n 1.092 0.0100 0.982 0.0161 R9A CL5 HL41 SINGLE n 1.092 0.0100 0.982 0.0163 R9A CL5 HL42 SINGLE n 1.092 0.0100 0.982 0.0163 R9A CBG HBG SINGLE n 1.092 0.0100 0.987 0.0177 -R9A CL8 HL11 SINGLE n 1.092 0.0100 0.979 0.0139 -R9A CL8 HL12 SINGLE n 1.092 0.0100 0.979 0.0139 +R9A CL8 HL11 SINGLE n 1.092 0.0100 0.984 0.0103 +R9A CL8 HL12 SINGLE n 1.092 0.0100 0.984 0.0103 R9A CBH HBH SINGLE n 1.092 0.0100 0.984 0.0100 R9A CBH HBH1 SINGLE n 1.092 0.0100 0.984 0.0100 R9A CBF HBF SINGLE n 1.092 0.0100 0.987 0.0177 @@ -580,265 +579,277 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -R9A NNG CM2 HM23 109.603 1.50 -R9A NNG CM2 HM22 109.603 1.50 -R9A NNG CM2 HM21 109.603 1.50 -R9A HM23 CM2 HM22 109.349 2.63 -R9A HM23 CM2 HM21 109.349 2.63 -R9A HM22 CM2 HM21 109.349 2.63 -R9A CM2 NNG CM1 117.772 3.00 -R9A CM2 NNG CNE 121.114 1.50 -R9A CM1 NNG CNE 121.114 1.50 -R9A NNG CM1 HM13 109.603 1.50 -R9A NNG CM1 HM12 109.603 1.50 -R9A NNG CM1 HM11 109.603 1.50 -R9A HM13 CM1 HM12 109.349 2.63 -R9A HM13 CM1 HM11 109.349 2.63 -R9A HM12 CM1 HM11 109.349 2.63 -R9A NNG CNE CNF 120.863 1.50 -R9A NNG CNE CND 121.345 1.50 -R9A CNF CNE CND 117.792 1.50 -R9A CNE CNF CNA 120.025 1.50 -R9A CNE CNF HNF 119.499 1.50 -R9A CNA CNF HNF 120.476 1.50 -R9A CNF CNA CNB 120.701 1.50 -R9A CNF CNA OL5 118.898 3.00 -R9A CNB CNA OL5 120.402 3.00 -R9A CNA CNB CNC 119.561 1.50 -R9A CNA CNB HNB 120.159 1.50 -R9A CNC CNB HNB 120.280 1.50 -R9A CNB CNC CND 121.431 1.50 -R9A CNB CNC HNC 119.241 1.50 -R9A CND CNC HNC 119.328 1.50 -R9A CNE CND CNC 120.490 1.50 -R9A CNE CND HND 119.529 1.50 -R9A CNC CND HND 119.981 1.50 -R9A CNA OL5 CL4 118.039 1.50 -R9A OL5 CL4 CL3 108.096 3.00 -R9A OL5 CL4 HL91 109.949 1.50 -R9A OL5 CL4 HL92 109.949 1.50 -R9A CL3 CL4 HL91 110.112 1.50 -R9A CL3 CL4 HL92 110.112 1.50 -R9A HL91 CL4 HL92 108.429 1.50 -R9A CL4 CL3 CL2 113.160 3.00 -R9A CL4 CL3 HL81 108.920 1.50 -R9A CL4 CL3 HL82 108.920 1.50 -R9A CL2 CL3 HL81 108.918 1.50 -R9A CL2 CL3 HL82 108.918 1.50 -R9A HL81 CL3 HL82 107.780 1.50 -R9A CL3 CL2 CL1 113.373 3.00 -R9A CL3 CL2 HL71 108.850 1.50 -R9A CL3 CL2 HL72 108.850 1.50 -R9A CL1 CL2 HL71 108.648 1.50 -R9A CL1 CL2 HL72 108.648 1.50 -R9A HL71 CL2 HL72 107.566 1.82 -R9A CL2 CL1 CL0 114.444 3.00 -R9A CL2 CL1 HL61 108.648 1.50 -R9A CL2 CL1 HL62 108.648 1.50 -R9A CL0 CL1 HL61 108.648 1.50 -R9A CL0 CL1 HL62 108.648 1.50 -R9A HL61 CL1 HL62 107.566 1.82 -R9A CAJ CAK CAB 119.521 1.50 -R9A CAJ CAK CA0 121.748 1.50 -R9A CAB CAK CA0 118.730 1.93 -R9A CAK CAJ CAI 121.406 1.50 -R9A CAK CAJ HAJ 119.067 1.50 -R9A CAI CAJ HAJ 119.527 1.50 -R9A CAK CAB CAC 118.949 1.50 -R9A CAK CAB NAA 121.943 1.50 -R9A CAC CAB NAA 119.108 1.50 -R9A CAB CAC CAH 119.209 1.50 -R9A CAB CAC NAD 118.497 1.50 -R9A CAH CAC NAD 122.294 1.50 -R9A CAC CAH CAI 119.706 1.50 -R9A CAC CAH CAG 117.387 1.50 -R9A CAI CAH CAG 122.906 1.50 -R9A CAK CA0 CAM 118.661 1.50 -R9A CAK CA0 CL8 120.799 2.21 -R9A CAM CA0 CL8 120.540 3.00 -R9A CAJ CAI CAH 121.208 1.50 -R9A CAJ CAI HAI 119.614 1.50 -R9A CAH CAI HAI 119.178 1.50 -R9A CAH CAG CAF 119.906 1.50 -R9A CAH CAG HAG 119.879 1.50 -R9A CAF CAG HAG 120.215 1.50 -R9A CAG CAF CAE 118.847 1.50 -R9A CAG CAF HAF 120.684 1.50 -R9A CAE CAF HAF 120.469 1.50 -R9A CAF CAE NAD 124.025 1.50 -R9A CAF CAE HAE 118.192 1.50 -R9A NAD CAE HAE 117.783 1.50 -R9A CAC NAD CAE 117.541 1.50 -R9A CAB NAA CAN 117.118 1.50 -R9A NAA CAN CAM 124.049 1.50 -R9A NAA CAN HAN 117.817 1.50 -R9A CAM CAN HAN 118.133 1.50 -R9A CA0 CAM CAN 119.498 1.50 -R9A CA0 CAM HAM 119.803 1.50 -R9A CAN CAM HAM 120.699 1.50 -R9A CCK NCL CCG 111.133 2.52 -R9A NCL CCK CCJ 109.396 1.50 -R9A NCL CCK HCK 108.644 3.00 -R9A NCL CCK HCK1 108.644 3.00 -R9A CCJ CCK HCK 109.822 1.50 -R9A CCJ CCK HCK1 109.822 1.50 -R9A HCK CCK HCK1 108.110 1.50 -R9A CCK CCJ CCI 110.905 3.00 -R9A CCK CCJ HCJ 109.796 1.50 -R9A CCK CCJ HCJ1 109.796 1.50 -R9A CCI CCJ HCJ 109.138 2.11 -R9A CCI CCJ HCJ1 109.138 2.11 -R9A HCJ CCJ HCJ1 107.785 1.50 -R9A CCJ CCI CCH 122.775 3.00 -R9A CCJ CCI HCI 118.914 1.50 -R9A CCH CCI HCI 118.311 3.00 -R9A NCL CCG CCH 113.561 3.00 -R9A NCL CCG CCF 109.378 3.00 -R9A NCL CCG HCG 108.335 2.43 -R9A CCH CCG CCF 111.831 3.00 -R9A CCH CCG HCG 108.545 2.95 -R9A CCF CCG HCG 108.654 1.87 -R9A CCI CCH CCG 122.933 2.58 -R9A CCI CCH HCH 118.761 3.00 -R9A CCG CCH HCH 118.306 2.82 -R9A CCG CCF CCE 112.583 3.00 -R9A CCG CCF NCA 109.378 3.00 -R9A CCG CCF HCF 109.196 1.50 -R9A CCE CCF NCA 111.943 3.00 -R9A CCE CCF HCF 108.939 1.69 -R9A NCA CCF HCF 108.335 2.43 -R9A CCF CCE CCD 111.291 3.00 -R9A CCF CCE HCE 109.153 1.50 -R9A CCF CCE HCE1 109.153 1.50 -R9A CCD CCE HCE 109.626 1.50 -R9A CCD CCE HCE1 109.626 1.50 -R9A HCE CCE HCE1 108.240 1.50 -R9A CCE CCD CCC 111.225 1.74 -R9A CCE CCD HCD 109.323 1.50 -R9A CCE CCD HCD1 109.323 1.50 -R9A CCC CCD HCD 109.593 1.50 -R9A CCC CCD HCD1 109.593 1.50 -R9A HCD CCD HCD1 108.037 1.50 -R9A CCD CCC CCB 110.773 2.04 -R9A CCD CCC HCC 109.441 1.50 -R9A CCD CCC HCC1 109.441 1.50 -R9A CCB CCC HCC 108.527 1.50 -R9A CCB CCC HCC1 108.527 1.50 -R9A HCC CCC HCC1 107.996 1.76 -R9A CCC CCB NCA 111.177 1.81 -R9A CCC CCB HCB 109.642 1.50 -R9A CCC CCB HCB1 109.642 1.50 -R9A NCA CCB HCB 108.644 3.00 -R9A NCA CCB HCB1 108.644 3.00 -R9A HCB CCB HCB1 108.110 1.50 -R9A CCF NCA CCB 111.133 2.52 -R9A CBK NBL CBG 111.133 2.52 -R9A NBL CBK CBJ 111.177 1.81 -R9A NBL CBK HBK 108.644 3.00 -R9A NBL CBK HBK1 108.644 3.00 -R9A CBJ CBK HBK 109.642 1.50 -R9A CBJ CBK HBK1 109.642 1.50 -R9A HBK CBK HBK1 108.110 1.50 -R9A CL1 CL0 CL5 114.444 3.00 -R9A CL1 CL0 HL51 108.648 1.50 -R9A CL1 CL0 HL52 108.648 1.50 -R9A CL5 CL0 HL51 108.648 1.50 -R9A CL5 CL0 HL52 108.648 1.50 -R9A HL51 CL0 HL52 107.566 1.82 -R9A CBK CBJ CBI 110.773 2.04 -R9A CBK CBJ HBJ 108.527 1.50 -R9A CBK CBJ HBJ1 108.527 1.50 -R9A CBI CBJ HBJ 109.441 1.50 -R9A CBI CBJ HBJ1 109.441 1.50 -R9A HBJ CBJ HBJ1 107.996 1.76 -R9A CBJ CBI CBH 111.225 1.74 -R9A CBJ CBI HBI 109.593 1.50 -R9A CBJ CBI HBI1 109.593 1.50 -R9A CBH CBI HBI 109.323 1.50 -R9A CBH CBI HBI1 109.323 1.50 -R9A HBI CBI HBI1 108.037 1.50 -R9A CL7 CL6 CL5 114.536 3.00 -R9A CL7 CL6 HL31 108.566 1.50 -R9A CL7 CL6 HL32 108.566 1.50 -R9A CL5 CL6 HL31 108.648 1.50 -R9A CL5 CL6 HL32 108.648 1.50 -R9A HL31 CL6 HL32 107.566 1.82 -R9A CL6 CL7 CL8 113.614 2.15 -R9A CL6 CL7 HL21 108.817 1.50 -R9A CL6 CL7 HL22 108.817 1.50 -R9A CL8 CL7 HL21 109.132 1.50 -R9A CL8 CL7 HL22 109.132 1.50 -R9A HL21 CL7 HL22 107.589 2.31 -R9A CL0 CL5 CL6 114.444 3.00 -R9A CL0 CL5 HL41 108.648 1.50 -R9A CL0 CL5 HL42 108.648 1.50 -R9A CL6 CL5 HL41 108.648 1.50 -R9A CL6 CL5 HL42 108.648 1.50 -R9A HL41 CL5 HL42 107.566 1.82 -R9A NBL CBG CBH 111.943 3.00 -R9A NBL CBG CBF 109.378 3.00 -R9A NBL CBG HBG 108.335 2.43 -R9A CBH CBG CBF 112.583 3.00 -R9A CBH CBG HBG 108.939 1.69 -R9A CBF CBG HBG 109.106 1.60 -R9A CA0 CL8 CL7 115.409 3.00 -R9A CA0 CL8 HL11 108.183 3.00 -R9A CA0 CL8 HL12 108.183 3.00 -R9A CL7 CL8 HL11 108.607 2.79 -R9A CL7 CL8 HL12 108.607 2.79 -R9A HL11 CL8 HL12 107.721 3.00 -R9A CBI CBH CBG 111.291 3.00 -R9A CBI CBH HBH 109.626 1.50 -R9A CBI CBH HBH1 109.626 1.50 -R9A CBG CBH HBH 109.153 1.50 -R9A CBG CBH HBH1 109.153 1.50 -R9A HBH CBH HBH1 108.240 1.50 -R9A CBG CBF CBE 112.583 3.00 -R9A CBG CBF NBA 109.378 3.00 -R9A CBG CBF HBF 109.106 1.60 -R9A CBE CBF NBA 111.943 3.00 -R9A CBE CBF HBF 108.939 1.69 -R9A NBA CBF HBF 108.335 2.43 -R9A CBF CBE CBD 111.291 3.00 -R9A CBF CBE HBE 109.153 1.50 -R9A CBF CBE HBE1 109.153 1.50 -R9A CBD CBE HBE 109.626 1.50 -R9A CBD CBE HBE1 109.626 1.50 -R9A HBE CBE HBE1 108.240 1.50 -R9A CBE CBD CBC 111.225 1.74 -R9A CBE CBD HBD 109.323 1.50 -R9A CBE CBD HBD1 109.323 1.50 -R9A CBC CBD HBD 109.593 1.50 -R9A CBC CBD HBD1 109.593 1.50 -R9A HBD CBD HBD1 108.037 1.50 -R9A CBD CBC CBB 110.773 2.04 -R9A CBD CBC HBC 109.441 1.50 -R9A CBD CBC HBC1 109.441 1.50 -R9A CBB CBC HBC 108.527 1.50 -R9A CBB CBC HBC1 108.527 1.50 -R9A HBC CBC HBC1 107.996 1.76 -R9A CBC CBB NBA 111.177 1.81 -R9A CBC CBB HBB 109.642 1.50 -R9A CBC CBB HBB1 109.642 1.50 -R9A NBA CBB HBB 108.644 3.00 -R9A NBA CBB HBB1 108.644 3.00 -R9A HBB CBB HBB1 108.110 1.50 -R9A CBF NBA CBB 111.133 2.52 -R9A NCA RU NAD 90.003 2.689 -R9A NCA RU NAA 180.0 3.121 -R9A NCA RU NCL 90.003 2.689 -R9A NCA RU NBL 90.003 2.689 -R9A NCA RU NBA 90.003 2.689 -R9A NAD RU NAA 90.003 2.689 -R9A NAD RU NCL 90.003 2.689 -R9A NAD RU NBL 90.003 2.689 -R9A NAD RU NBA 180.0 3.121 -R9A NAA RU NCL 90.003 2.689 -R9A NAA RU NBL 90.003 2.689 -R9A NAA RU NBA 90.003 2.689 -R9A NCL RU NBL 180.0 3.121 -R9A NCL RU NBA 90.003 2.689 -R9A NBL RU NBA 90.003 2.689 +R9A RU NAD CAC 120.8630 5.0 +R9A RU NAD CAE 120.8630 5.0 +R9A RU NAA CAB 120.7070 5.0 +R9A RU NAA CAN 120.7070 5.0 +R9A RU NCL CCK 109.47 5.0 +R9A RU NCL CCG 109.47 5.0 +R9A RU NCA CCF 109.47 5.0 +R9A RU NCA CCB 109.47 5.0 +R9A RU NBL CBK 109.47 5.0 +R9A RU NBL CBG 109.47 5.0 +R9A RU NBA CBF 109.47 5.0 +R9A RU NBA CBB 109.47 5.0 +R9A NNG CM2 HM23 109.603 1.50 +R9A NNG CM2 HM22 109.603 1.50 +R9A NNG CM2 HM21 109.603 1.50 +R9A HM23 CM2 HM22 109.349 2.63 +R9A HM23 CM2 HM21 109.349 2.63 +R9A HM22 CM2 HM21 109.349 2.63 +R9A CM2 NNG CM1 117.772 3.00 +R9A CM2 NNG CNE 121.114 1.50 +R9A CM1 NNG CNE 121.114 1.50 +R9A NNG CM1 HM13 109.603 1.50 +R9A NNG CM1 HM12 109.603 1.50 +R9A NNG CM1 HM11 109.603 1.50 +R9A HM13 CM1 HM12 109.349 2.63 +R9A HM13 CM1 HM11 109.349 2.63 +R9A HM12 CM1 HM11 109.349 2.63 +R9A NNG CNE CNF 120.863 1.50 +R9A NNG CNE CND 121.345 1.50 +R9A CNF CNE CND 117.792 1.50 +R9A CNE CNF CNA 120.025 1.50 +R9A CNE CNF HNF 119.499 1.50 +R9A CNA CNF HNF 120.476 1.50 +R9A CNF CNA CNB 120.701 1.50 +R9A CNF CNA OL5 118.898 3.00 +R9A CNB CNA OL5 120.402 3.00 +R9A CNA CNB CNC 119.561 1.50 +R9A CNA CNB HNB 120.159 1.50 +R9A CNC CNB HNB 120.280 1.50 +R9A CNB CNC CND 121.431 1.50 +R9A CNB CNC HNC 119.241 1.50 +R9A CND CNC HNC 119.328 1.50 +R9A CNE CND CNC 120.490 1.50 +R9A CNE CND HND 119.529 1.50 +R9A CNC CND HND 119.981 1.50 +R9A CNA OL5 CL4 118.039 1.50 +R9A OL5 CL4 CL3 108.096 3.00 +R9A OL5 CL4 HL91 109.949 1.50 +R9A OL5 CL4 HL92 109.949 1.50 +R9A CL3 CL4 HL91 110.112 1.50 +R9A CL3 CL4 HL92 110.112 1.50 +R9A HL91 CL4 HL92 108.429 1.50 +R9A CL4 CL3 CL2 113.160 3.00 +R9A CL4 CL3 HL81 108.920 1.50 +R9A CL4 CL3 HL82 108.920 1.50 +R9A CL2 CL3 HL81 108.918 1.50 +R9A CL2 CL3 HL82 108.918 1.50 +R9A HL81 CL3 HL82 107.780 1.50 +R9A CL3 CL2 CL1 113.373 3.00 +R9A CL3 CL2 HL71 108.850 1.50 +R9A CL3 CL2 HL72 108.850 1.50 +R9A CL1 CL2 HL71 108.648 1.50 +R9A CL1 CL2 HL72 108.648 1.50 +R9A HL71 CL2 HL72 107.566 1.82 +R9A CL2 CL1 CL0 114.444 3.00 +R9A CL2 CL1 HL61 108.648 1.50 +R9A CL2 CL1 HL62 108.648 1.50 +R9A CL0 CL1 HL61 108.648 1.50 +R9A CL0 CL1 HL62 108.648 1.50 +R9A HL61 CL1 HL62 107.566 1.82 +R9A CAJ CAK CAB 118.845 1.90 +R9A CAJ CAK CA0 121.569 1.59 +R9A CAB CAK CA0 119.586 1.84 +R9A CAK CAJ CAI 121.597 1.50 +R9A CAK CAJ HAJ 118.931 1.50 +R9A CAI CAJ HAJ 119.472 1.50 +R9A CAK CAB CAC 119.919 1.50 +R9A CAK CAB NAA 121.249 1.50 +R9A CAC CAB NAA 118.831 1.50 +R9A CAB CAC CAH 119.919 1.50 +R9A CAB CAC NAD 119.143 1.50 +R9A CAH CAC NAD 120.938 1.50 +R9A CAC CAH CAI 118.845 1.90 +R9A CAC CAH CAG 119.392 3.00 +R9A CAI CAH CAG 121.762 1.50 +R9A CAK CA0 CAM 118.724 1.50 +R9A CAK CA0 CL8 119.375 1.71 +R9A CAM CA0 CL8 121.901 3.00 +R9A CAJ CAI CAH 120.873 1.50 +R9A CAJ CAI HAI 119.676 1.50 +R9A CAH CAI HAI 119.451 1.50 +R9A CAH CAG CAF 119.673 1.50 +R9A CAH CAG HAG 120.113 1.50 +R9A CAF CAG HAG 120.214 1.50 +R9A CAG CAF CAE 120.231 3.00 +R9A CAG CAF HAF 119.970 1.50 +R9A CAE CAF HAF 119.799 1.50 +R9A CAF CAE NAD 121.492 3.00 +R9A CAF CAE HAE 119.078 1.50 +R9A NAD CAE HAE 119.430 1.50 +R9A CAC NAD CAE 118.274 1.84 +R9A CAB NAA CAN 118.586 1.84 +R9A NAA CAN CAM 121.804 3.00 +R9A NAA CAN HAN 119.274 1.50 +R9A CAM CAN HAN 118.922 1.50 +R9A CA0 CAM CAN 120.051 2.73 +R9A CA0 CAM HAM 119.613 1.50 +R9A CAN CAM HAM 120.336 1.50 +R9A CCK NCL CCG 111.133 2.52 +R9A NCL CCK CCJ 109.396 1.50 +R9A NCL CCK HCK 108.644 3.00 +R9A NCL CCK HCK1 108.644 3.00 +R9A CCJ CCK HCK 109.822 1.50 +R9A CCJ CCK HCK1 109.822 1.50 +R9A HCK CCK HCK1 108.110 1.50 +R9A CCK CCJ CCI 110.905 3.00 +R9A CCK CCJ HCJ 109.796 1.50 +R9A CCK CCJ HCJ1 109.796 1.50 +R9A CCI CCJ HCJ 109.138 2.11 +R9A CCI CCJ HCJ1 109.138 2.11 +R9A HCJ CCJ HCJ1 107.785 1.50 +R9A CCJ CCI CCH 122.775 3.00 +R9A CCJ CCI HCI 118.914 1.50 +R9A CCH CCI HCI 118.311 3.00 +R9A NCL CCG CCH 113.561 3.00 +R9A NCL CCG CCF 109.378 3.00 +R9A NCL CCG HCG 108.335 2.43 +R9A CCH CCG CCF 111.831 3.00 +R9A CCH CCG HCG 108.545 2.95 +R9A CCF CCG HCG 108.654 1.87 +R9A CCI CCH CCG 122.933 2.58 +R9A CCI CCH HCH 118.761 3.00 +R9A CCG CCH HCH 118.306 2.82 +R9A CCG CCF CCE 112.583 3.00 +R9A CCG CCF NCA 109.378 3.00 +R9A CCG CCF HCF 109.196 1.50 +R9A CCE CCF NCA 111.943 3.00 +R9A CCE CCF HCF 108.939 1.69 +R9A NCA CCF HCF 108.335 2.43 +R9A CCF CCE CCD 111.291 3.00 +R9A CCF CCE HCE 109.153 1.50 +R9A CCF CCE HCE1 109.153 1.50 +R9A CCD CCE HCE 109.626 1.50 +R9A CCD CCE HCE1 109.626 1.50 +R9A HCE CCE HCE1 108.240 1.50 +R9A CCE CCD CCC 111.225 1.74 +R9A CCE CCD HCD 109.323 1.50 +R9A CCE CCD HCD1 109.323 1.50 +R9A CCC CCD HCD 109.593 1.50 +R9A CCC CCD HCD1 109.593 1.50 +R9A HCD CCD HCD1 108.037 1.50 +R9A CCD CCC CCB 110.773 2.04 +R9A CCD CCC HCC 109.441 1.50 +R9A CCD CCC HCC1 109.441 1.50 +R9A CCB CCC HCC 108.527 1.50 +R9A CCB CCC HCC1 108.527 1.50 +R9A HCC CCC HCC1 107.996 1.76 +R9A CCC CCB NCA 111.177 1.81 +R9A CCC CCB HCB 109.642 1.50 +R9A CCC CCB HCB1 109.642 1.50 +R9A NCA CCB HCB 108.644 3.00 +R9A NCA CCB HCB1 108.644 3.00 +R9A HCB CCB HCB1 108.110 1.50 +R9A CCF NCA CCB 111.133 2.52 +R9A CBK NBL CBG 111.133 2.52 +R9A NBL CBK CBJ 111.177 1.81 +R9A NBL CBK HBK 108.644 3.00 +R9A NBL CBK HBK1 108.644 3.00 +R9A CBJ CBK HBK 109.642 1.50 +R9A CBJ CBK HBK1 109.642 1.50 +R9A HBK CBK HBK1 108.110 1.50 +R9A CL1 CL0 CL5 114.444 3.00 +R9A CL1 CL0 HL51 108.648 1.50 +R9A CL1 CL0 HL52 108.648 1.50 +R9A CL5 CL0 HL51 108.648 1.50 +R9A CL5 CL0 HL52 108.648 1.50 +R9A HL51 CL0 HL52 107.566 1.82 +R9A CBK CBJ CBI 110.773 2.04 +R9A CBK CBJ HBJ 108.527 1.50 +R9A CBK CBJ HBJ1 108.527 1.50 +R9A CBI CBJ HBJ 109.441 1.50 +R9A CBI CBJ HBJ1 109.441 1.50 +R9A HBJ CBJ HBJ1 107.996 1.76 +R9A CBJ CBI CBH 111.225 1.74 +R9A CBJ CBI HBI 109.593 1.50 +R9A CBJ CBI HBI1 109.593 1.50 +R9A CBH CBI HBI 109.323 1.50 +R9A CBH CBI HBI1 109.323 1.50 +R9A HBI CBI HBI1 108.037 1.50 +R9A CL7 CL6 CL5 115.267 3.00 +R9A CL7 CL6 HL31 108.457 1.50 +R9A CL7 CL6 HL32 108.457 1.50 +R9A CL5 CL6 HL31 108.648 1.50 +R9A CL5 CL6 HL32 108.648 1.50 +R9A HL31 CL6 HL32 107.566 1.82 +R9A CL6 CL7 CL8 114.825 3.00 +R9A CL6 CL7 HL21 108.552 1.50 +R9A CL6 CL7 HL22 108.552 1.50 +R9A CL8 CL7 HL21 108.800 1.50 +R9A CL8 CL7 HL22 108.800 1.50 +R9A HL21 CL7 HL22 107.600 1.65 +R9A CL0 CL5 CL6 114.444 3.00 +R9A CL0 CL5 HL41 108.648 1.50 +R9A CL0 CL5 HL42 108.648 1.50 +R9A CL6 CL5 HL41 108.648 1.50 +R9A CL6 CL5 HL42 108.648 1.50 +R9A HL41 CL5 HL42 107.566 1.82 +R9A NBL CBG CBH 111.943 3.00 +R9A NBL CBG CBF 109.378 3.00 +R9A NBL CBG HBG 108.335 2.43 +R9A CBH CBG CBF 112.583 3.00 +R9A CBH CBG HBG 108.939 1.69 +R9A CBF CBG HBG 109.106 1.60 +R9A CA0 CL8 CL7 113.907 3.00 +R9A CA0 CL8 HL11 108.837 1.50 +R9A CA0 CL8 HL12 108.837 1.50 +R9A CL7 CL8 HL11 108.780 1.50 +R9A CL7 CL8 HL12 108.780 1.50 +R9A HL11 CL8 HL12 107.681 2.99 +R9A CBI CBH CBG 111.291 3.00 +R9A CBI CBH HBH 109.626 1.50 +R9A CBI CBH HBH1 109.626 1.50 +R9A CBG CBH HBH 109.153 1.50 +R9A CBG CBH HBH1 109.153 1.50 +R9A HBH CBH HBH1 108.240 1.50 +R9A CBG CBF CBE 112.583 3.00 +R9A CBG CBF NBA 109.378 3.00 +R9A CBG CBF HBF 109.106 1.60 +R9A CBE CBF NBA 111.943 3.00 +R9A CBE CBF HBF 108.939 1.69 +R9A NBA CBF HBF 108.335 2.43 +R9A CBF CBE CBD 111.291 3.00 +R9A CBF CBE HBE 109.153 1.50 +R9A CBF CBE HBE1 109.153 1.50 +R9A CBD CBE HBE 109.626 1.50 +R9A CBD CBE HBE1 109.626 1.50 +R9A HBE CBE HBE1 108.240 1.50 +R9A CBE CBD CBC 111.225 1.74 +R9A CBE CBD HBD 109.323 1.50 +R9A CBE CBD HBD1 109.323 1.50 +R9A CBC CBD HBD 109.593 1.50 +R9A CBC CBD HBD1 109.593 1.50 +R9A HBD CBD HBD1 108.037 1.50 +R9A CBD CBC CBB 110.773 2.04 +R9A CBD CBC HBC 109.441 1.50 +R9A CBD CBC HBC1 109.441 1.50 +R9A CBB CBC HBC 108.527 1.50 +R9A CBB CBC HBC1 108.527 1.50 +R9A HBC CBC HBC1 107.996 1.76 +R9A CBC CBB NBA 111.177 1.81 +R9A CBC CBB HBB 109.642 1.50 +R9A CBC CBB HBB1 109.642 1.50 +R9A NBA CBB HBB 108.644 3.00 +R9A NBA CBB HBB1 108.644 3.00 +R9A HBB CBB HBB1 108.110 1.50 +R9A CBF NBA CBB 111.133 2.52 +R9A NAD RU NAA 90.0 2.69 +R9A NAD RU NCL 90.0 2.69 +R9A NAD RU NCA 90.0 2.69 +R9A NAD RU NBL 180.0 3.12 +R9A NAD RU NBA 90.0 2.69 +R9A NAA RU NCL 180.0 3.12 +R9A NAA RU NCA 90.0 2.69 +R9A NAA RU NBL 90.0 2.69 +R9A NAA RU NBA 90.0 2.69 +R9A NCL RU NCA 90.0 2.69 +R9A NCL RU NBL 90.0 2.69 +R9A NCL RU NBA 90.0 2.69 +R9A NCA RU NBL 90.0 2.69 +R9A NCA RU NBA 180.0 3.12 +R9A NBL RU NBA 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -850,88 +861,68 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R9A sp2_sp3_25 CM1 NNG CM2 HM23 0.000 20.0 6 -R9A sp3_sp3_121 CL2 CL3 CL4 OL5 180.000 10.0 3 -R9A sp3_sp3_130 CL1 CL2 CL3 CL4 180.000 10.0 3 -R9A sp3_sp3_139 CL0 CL1 CL2 CL3 180.000 10.0 3 -R9A sp3_sp3_148 CL5 CL0 CL1 CL2 180.000 10.0 3 -R9A const_17 CAI CAJ CAK CAB 0.000 0.0 1 -R9A const_20 HAJ CAJ CAK CA0 0.000 0.0 1 -R9A const_sp2_sp2_1 CAC CAB CAK CAJ 0.000 0.0 1 -R9A const_sp2_sp2_4 NAA CAB CAK CA0 0.000 0.0 1 -R9A const_85 CAM CA0 CAK CAB 0.000 0.0 1 -R9A const_88 CL8 CA0 CAK CAJ 0.000 0.0 1 -R9A const_21 CAH CAI CAJ CAK 0.000 0.0 1 -R9A const_24 HAI CAI CAJ HAJ 0.000 0.0 1 -R9A const_33 CAK CAB CAC CAH 0.000 0.0 1 -R9A const_36 NAA CAB CAC NAD 0.000 0.0 1 -R9A const_sp2_sp2_5 CAK CAB NAA CAN 0.000 0.0 1 -R9A const_29 CAB CAC CAH CAI 0.000 0.0 1 -R9A const_32 NAD CAC CAH CAG 0.000 0.0 1 -R9A const_89 CAH CAC NAD CAE 0.000 0.0 1 -R9A const_25 CAC CAH CAI CAJ 0.000 0.0 1 -R9A const_28 CAG CAH CAI HAI 0.000 0.0 1 -R9A const_37 CAF CAG CAH CAC 0.000 0.0 1 -R9A const_40 HAG CAG CAH CAI 0.000 0.0 1 -R9A const_13 CAK CA0 CAM CAN 0.000 0.0 1 -R9A const_16 CL8 CA0 CAM HAM 0.000 0.0 1 -R9A sp2_sp3_38 CAK CA0 CL8 CL7 -90.000 20.0 6 -R9A sp2_sp3_31 CM2 NNG CM1 HM13 0.000 20.0 6 -R9A sp2_sp2_75 CNF CNE NNG CM2 180.000 5.0 2 -R9A sp2_sp2_78 CND CNE NNG CM1 180.000 5.0 2 -R9A const_41 CAE CAF CAG CAH 0.000 0.0 1 -R9A const_44 HAF CAF CAG HAG 0.000 0.0 1 -R9A const_45 NAD CAE CAF CAG 0.000 0.0 1 -R9A const_48 HAE CAE CAF HAF 0.000 0.0 1 -R9A const_49 CAF CAE NAD CAC 0.000 0.0 1 -R9A const_sp2_sp2_7 CAM CAN NAA CAB 0.000 0.0 1 -R9A const_sp2_sp2_9 CA0 CAM CAN NAA 0.000 0.0 1 -R9A const_12 HAM CAM CAN HAN 0.000 0.0 1 -R9A sp2_sp3_10 CCG NCL CCK CCJ 0.000 20.0 6 -R9A sp2_sp3_43 CCK NCL CCG CCH 0.000 20.0 6 -R9A sp3_sp3_109 CCI CCJ CCK NCL -60.000 10.0 3 -R9A sp2_sp3_13 CCH CCI CCJ CCK 0.000 20.0 6 -R9A sp2_sp2_51 CCG CCH CCI CCJ 0.000 5.0 1 -R9A sp2_sp2_54 HCH CCH CCI HCI 0.000 5.0 1 -R9A sp2_sp3_19 CCI CCH CCG NCL 0.000 20.0 6 -R9A sp3_sp3_157 CCE CCF CCG NCL 180.000 10.0 3 -R9A sp3_sp3_74 CCD CCE CCF CCG 180.000 10.0 3 -R9A sp2_sp3_47 CCB NCA CCF CCG 120.000 20.0 6 -R9A sp3_sp3_82 CCC CCD CCE CCF -60.000 10.0 3 -R9A sp3_sp3_91 CCB CCC CCD CCE 60.000 10.0 3 -R9A sp3_sp3_100 NCA CCB CCC CCD -60.000 10.0 3 -R9A sp2_sp3_7 CCF NCA CCB CCC 0.000 20.0 6 -R9A const_55 CND CNE CNF CNA 0.000 0.0 1 -R9A const_58 NNG CNE CNF HNF 0.000 0.0 1 -R9A const_79 CNC CND CNE CNF 0.000 0.0 1 -R9A const_82 HND CND CNE NNG 0.000 0.0 1 -R9A sp2_sp3_4 CBG NBL CBK CBJ 0.000 20.0 6 -R9A sp2_sp3_49 CBK NBL CBG CBH 0.000 20.0 6 -R9A sp3_sp3_37 CBI CBJ CBK NBL -60.000 10.0 3 -R9A sp3_sp3_166 CL1 CL0 CL5 CL6 180.000 10.0 3 -R9A sp3_sp3_46 CBH CBI CBJ CBK 60.000 10.0 3 -R9A sp3_sp3_55 CBG CBH CBI CBJ -60.000 10.0 3 -R9A sp3_sp3_175 CL5 CL6 CL7 CL8 180.000 10.0 3 -R9A sp3_sp3_184 CL0 CL5 CL6 CL7 180.000 10.0 3 -R9A sp3_sp3_193 CL6 CL7 CL8 CA0 180.000 10.0 3 -R9A sp3_sp3_64 NBL CBG CBH CBI 60.000 10.0 3 -R9A sp3_sp3_202 CBE CBF CBG NBL 180.000 10.0 3 -R9A const_59 CNB CNA CNF CNE 0.000 0.0 1 -R9A const_62 OL5 CNA CNF HNF 0.000 0.0 1 -R9A sp3_sp3_2 CBD CBE CBF CBG 180.000 10.0 3 -R9A sp2_sp3_53 CBB NBA CBF CBG 120.000 20.0 6 -R9A sp3_sp3_10 CBC CBD CBE CBF -60.000 10.0 3 -R9A sp3_sp3_19 CBB CBC CBD CBE 60.000 10.0 3 -R9A sp3_sp3_28 NBA CBB CBC CBD -60.000 10.0 3 -R9A sp2_sp3_1 CBF NBA CBB CBC 0.000 20.0 6 -R9A const_63 CNF CNA CNB CNC 0.000 0.0 1 -R9A const_66 OL5 CNA CNB HNB 0.000 0.0 1 -R9A sp2_sp2_83 CNF CNA OL5 CL4 180.000 5.0 2 -R9A const_67 CNA CNB CNC CND 0.000 0.0 1 -R9A const_70 HNB CNB CNC HNC 0.000 0.0 1 -R9A const_71 CNB CNC CND CNE 0.000 0.0 1 -R9A const_74 HNC CNC CND HND 0.000 0.0 1 -R9A sp3_sp3_118 CL3 CL4 OL5 CNA 180.000 20.0 3 +R9A sp2_sp3_1 CM1 NNG CM2 HM23 0.000 20.0 6 +R9A sp3_sp3_1 CL2 CL3 CL4 OL5 180.000 10.0 3 +R9A sp3_sp3_2 CL1 CL2 CL3 CL4 180.000 10.0 3 +R9A sp3_sp3_3 CL0 CL1 CL2 CL3 180.000 10.0 3 +R9A sp3_sp3_4 CL5 CL0 CL1 CL2 180.000 10.0 3 +R9A const_0 CAI CAJ CAK CAB 0.000 0.0 1 +R9A const_1 CAC CAB CAK CAJ 0.000 0.0 1 +R9A sp2_sp2_1 CL8 CA0 CAK CAJ 0.000 5.0 1 +R9A const_2 CAH CAI CAJ CAK 0.000 0.0 1 +R9A const_3 CAK CAB CAC CAH 0.000 0.0 1 +R9A sp2_sp2_2 CAK CAB NAA CAN 0.000 5.0 1 +R9A const_4 CAB CAC CAH CAI 0.000 0.0 1 +R9A sp2_sp2_3 CAB CAC NAD CAE 180.000 5.0 1 +R9A const_5 CAC CAH CAI CAJ 0.000 0.0 1 +R9A sp2_sp2_4 CAF CAG CAH CAC 0.000 5.0 1 +R9A sp2_sp2_5 CL8 CA0 CAM CAN 180.000 5.0 1 +R9A sp2_sp3_2 CAK CA0 CL8 CL7 -90.000 20.0 6 +R9A sp2_sp3_3 CM2 NNG CM1 HM13 0.000 20.0 6 +R9A sp2_sp2_6 CNF CNE NNG CM2 180.000 5.0 2 +R9A sp2_sp2_7 CAE CAF CAG CAH 0.000 5.0 1 +R9A sp2_sp2_8 NAD CAE CAF CAG 0.000 5.0 1 +R9A sp2_sp2_9 CAF CAE NAD CAC 0.000 5.0 1 +R9A sp2_sp2_10 CAM CAN NAA CAB 0.000 5.0 1 +R9A sp2_sp2_11 CA0 CAM CAN NAA 0.000 5.0 1 +R9A sp2_sp3_4 CCG NCL CCK CCJ 0.000 20.0 6 +R9A sp2_sp3_5 CCK NCL CCG CCH 0.000 20.0 6 +R9A sp3_sp3_5 CCI CCJ CCK NCL -60.000 10.0 3 +R9A sp2_sp3_6 CCH CCI CCJ CCK 0.000 20.0 6 +R9A sp2_sp2_12 CCG CCH CCI CCJ 0.000 5.0 1 +R9A sp2_sp3_7 CCI CCH CCG NCL 0.000 20.0 6 +R9A sp3_sp3_6 CCE CCF CCG NCL 180.000 10.0 3 +R9A sp3_sp3_7 CCD CCE CCF CCG 180.000 10.0 3 +R9A sp2_sp3_8 CCB NCA CCF CCG 120.000 20.0 6 +R9A sp3_sp3_8 CCC CCD CCE CCF -60.000 10.0 3 +R9A sp3_sp3_9 CCB CCC CCD CCE 60.000 10.0 3 +R9A sp3_sp3_10 NCA CCB CCC CCD -60.000 10.0 3 +R9A sp2_sp3_9 CCF NCA CCB CCC 0.000 20.0 6 +R9A const_6 NNG CNE CNF CNA 180.000 0.0 1 +R9A const_7 CNC CND CNE NNG 180.000 0.0 1 +R9A sp2_sp3_10 CBG NBL CBK CBJ 0.000 20.0 6 +R9A sp2_sp3_11 CBK NBL CBG CBH 0.000 20.0 6 +R9A sp3_sp3_11 CBI CBJ CBK NBL -60.000 10.0 3 +R9A sp3_sp3_12 CL1 CL0 CL5 CL6 180.000 10.0 3 +R9A sp3_sp3_13 CBH CBI CBJ CBK 60.000 10.0 3 +R9A sp3_sp3_14 CBG CBH CBI CBJ -60.000 10.0 3 +R9A sp3_sp3_15 CL5 CL6 CL7 CL8 180.000 10.0 3 +R9A sp3_sp3_16 CL0 CL5 CL6 CL7 180.000 10.0 3 +R9A sp3_sp3_17 CL6 CL7 CL8 CA0 180.000 10.0 3 +R9A sp3_sp3_18 NBL CBG CBH CBI 60.000 10.0 3 +R9A sp3_sp3_19 CBE CBF CBG NBL 180.000 10.0 3 +R9A const_8 OL5 CNA CNF CNE 180.000 0.0 1 +R9A sp3_sp3_20 CBD CBE CBF CBG 180.000 10.0 3 +R9A sp2_sp3_12 CBB NBA CBF CBG 120.000 20.0 6 +R9A sp3_sp3_21 CBC CBD CBE CBF -60.000 10.0 3 +R9A sp3_sp3_22 CBB CBC CBD CBE 60.000 10.0 3 +R9A sp3_sp3_23 NBA CBB CBC CBD -60.000 10.0 3 +R9A sp2_sp3_13 CBF NBA CBB CBC 0.000 20.0 6 +R9A const_9 OL5 CNA CNB CNC 180.000 0.0 1 +R9A sp2_sp2_13 CNF CNA OL5 CL4 180.000 5.0 2 +R9A const_10 CNA CNB CNC CND 0.000 0.0 1 +R9A const_11 CNB CNC CND CNE 0.000 0.0 1 +R9A sp2_sp3_14 CL3 CL4 OL5 CNA 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -941,74 +932,84 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R9A chir_1 CCG NCL CCF CCH positive +R9A chir_1 CCG NCL CCF CCH negative R9A chir_2 CCF NCA CCG CCE negative -R9A chir_3 CBG NBL CBF CBH positive -R9A chir_4 CBF NBA CBG CBE negative +R9A chir_3 CBG NBL CBF CBH negative +R9A chir_4 CBF NBA CBG CBE positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -R9A plan-1 CA0 0.020 -R9A plan-1 CAB 0.020 -R9A plan-1 CAC 0.020 -R9A plan-1 CAG 0.020 -R9A plan-1 CAH 0.020 -R9A plan-1 CAI 0.020 -R9A plan-1 CAJ 0.020 -R9A plan-1 CAK 0.020 -R9A plan-1 HAI 0.020 -R9A plan-1 HAJ 0.020 -R9A plan-1 NAA 0.020 -R9A plan-1 NAD 0.020 -R9A plan-2 CA0 0.020 -R9A plan-2 CAB 0.020 -R9A plan-2 CAC 0.020 -R9A plan-2 CAJ 0.020 -R9A plan-2 CAK 0.020 -R9A plan-2 CAM 0.020 -R9A plan-2 CAN 0.020 -R9A plan-2 CL8 0.020 -R9A plan-2 HAM 0.020 -R9A plan-2 HAN 0.020 -R9A plan-2 NAA 0.020 -R9A plan-3 CAB 0.020 -R9A plan-3 CAC 0.020 -R9A plan-3 CAE 0.020 -R9A plan-3 CAF 0.020 -R9A plan-3 CAG 0.020 -R9A plan-3 CAH 0.020 -R9A plan-3 CAI 0.020 -R9A plan-3 HAE 0.020 -R9A plan-3 HAF 0.020 -R9A plan-3 HAG 0.020 -R9A plan-3 NAD 0.020 -R9A plan-4 CNA 0.020 -R9A plan-4 CNB 0.020 -R9A plan-4 CNC 0.020 -R9A plan-4 CND 0.020 -R9A plan-4 CNE 0.020 -R9A plan-4 CNF 0.020 -R9A plan-4 HNB 0.020 -R9A plan-4 HNC 0.020 -R9A plan-4 HND 0.020 -R9A plan-4 HNF 0.020 -R9A plan-4 NNG 0.020 -R9A plan-4 OL5 0.020 -R9A plan-5 CM1 0.020 -R9A plan-5 CM2 0.020 -R9A plan-5 CNE 0.020 -R9A plan-5 NNG 0.020 -R9A plan-6 CCH 0.020 -R9A plan-6 CCI 0.020 -R9A plan-6 CCJ 0.020 -R9A plan-6 HCI 0.020 -R9A plan-7 CCG 0.020 -R9A plan-7 CCH 0.020 -R9A plan-7 CCI 0.020 -R9A plan-7 HCH 0.020 +R9A plan-12 RU 0.060 +R9A plan-12 NAD 0.060 +R9A plan-12 CAC 0.060 +R9A plan-12 CAE 0.060 +R9A plan-13 RU 0.060 +R9A plan-13 NAA 0.060 +R9A plan-13 CAB 0.060 +R9A plan-13 CAN 0.060 +R9A plan-1 CA0 0.020 +R9A plan-1 CAB 0.020 +R9A plan-1 CAC 0.020 +R9A plan-1 CAG 0.020 +R9A plan-1 CAH 0.020 +R9A plan-1 CAI 0.020 +R9A plan-1 CAJ 0.020 +R9A plan-1 CAK 0.020 +R9A plan-1 HAI 0.020 +R9A plan-1 HAJ 0.020 +R9A plan-1 NAA 0.020 +R9A plan-1 NAD 0.020 +R9A plan-2 CNA 0.020 +R9A plan-2 CNB 0.020 +R9A plan-2 CNC 0.020 +R9A plan-2 CND 0.020 +R9A plan-2 CNE 0.020 +R9A plan-2 CNF 0.020 +R9A plan-2 HNB 0.020 +R9A plan-2 HNC 0.020 +R9A plan-2 HND 0.020 +R9A plan-2 HNF 0.020 +R9A plan-2 NNG 0.020 +R9A plan-2 OL5 0.020 +R9A plan-3 CM1 0.020 +R9A plan-3 CM2 0.020 +R9A plan-3 CNE 0.020 +R9A plan-3 NNG 0.020 +R9A plan-4 CA0 0.020 +R9A plan-4 CAK 0.020 +R9A plan-4 CAM 0.020 +R9A plan-4 CL8 0.020 +R9A plan-5 CAF 0.020 +R9A plan-5 CAG 0.020 +R9A plan-5 CAH 0.020 +R9A plan-5 HAG 0.020 +R9A plan-6 CAE 0.020 +R9A plan-6 CAF 0.020 +R9A plan-6 CAG 0.020 +R9A plan-6 HAF 0.020 +R9A plan-7 CAE 0.020 +R9A plan-7 CAF 0.020 +R9A plan-7 HAE 0.020 +R9A plan-7 NAD 0.020 +R9A plan-8 CAM 0.020 +R9A plan-8 CAN 0.020 +R9A plan-8 HAN 0.020 +R9A plan-8 NAA 0.020 +R9A plan-9 CA0 0.020 +R9A plan-9 CAM 0.020 +R9A plan-9 CAN 0.020 +R9A plan-9 HAM 0.020 +R9A plan-10 CCH 0.020 +R9A plan-10 CCI 0.020 +R9A plan-10 CCJ 0.020 +R9A plan-10 HCI 0.020 +R9A plan-11 CCG 0.020 +R9A plan-11 CCH 0.020 +R9A plan-11 CCI 0.020 +R9A plan-11 HCH 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -1021,18 +1022,18 @@ R9A ring-1 CAB YES R9A ring-1 CAC YES R9A ring-1 CAH YES R9A ring-1 CAI YES -R9A ring-2 CAK YES -R9A ring-2 CAB YES -R9A ring-2 CA0 YES -R9A ring-2 NAA YES -R9A ring-2 CAN YES -R9A ring-2 CAM YES -R9A ring-3 CAC YES -R9A ring-3 CAH YES -R9A ring-3 CAG YES -R9A ring-3 CAF YES -R9A ring-3 CAE YES -R9A ring-3 NAD YES +R9A ring-2 CAK NO +R9A ring-2 CAB NO +R9A ring-2 CA0 NO +R9A ring-2 NAA NO +R9A ring-2 CAN NO +R9A ring-2 CAM NO +R9A ring-3 CAC NO +R9A ring-3 CAH NO +R9A ring-3 CAG NO +R9A ring-3 CAF NO +R9A ring-3 CAE NO +R9A ring-3 NAD NO R9A ring-4 NCL NO R9A ring-4 CCK NO R9A ring-4 CCJ NO @@ -1069,14 +1070,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R9A acedrg 290 "dictionary generator" -R9A acedrg_database 12 "data source" -R9A rdkit 2019.09.1 "Chemoinformatics tool" -R9A servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R9A servalcat 0.4.62 'optimization tool' +R9A acedrg 311 'dictionary generator' +R9A 'acedrg_database' 12 'data source' +R9A rdkit 2019.09.1 'Chemoinformatics tool' +R9A servalcat 0.4.93 'optimization tool' +R9A metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/R9H.cif b/r/R9H.cif index 15a4bd9eeb..c70a3bf453 100644 --- a/r/R9H.cif +++ b/r/R9H.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level R9H R9H "Anderson-Evans polyoxometalate (biotin-functionalised)" NON-POLYMER 106 64 . data_comp_R9H - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,119 +20,119 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -R9H MN1 MN1 MN MN 6.00 -7.661 7.487 9.053 -R9H MO1 MO1 MO MO 10.00 -8.574 9.918 9.302 -R9H MO2 MO2 MO MO 10.00 -5.222 6.952 9.492 -R9H MO3 MO3 MO MO 10.00 -6.095 9.356 9.763 -R9H MO4 MO4 MO MO 10.00 -10.262 7.951 8.593 -R9H MO5 MO5 MO MO 10.00 -6.785 5.032 8.749 -R9H MO6 MO6 MO MO 10.00 -9.374 5.529 8.348 -R9H C1 C1 C CT 0 -7.187 7.980 6.327 -R9H C10 C10 C C 0 -7.673 8.889 3.942 -R9H C11 C11 C CH2 0 -7.481 8.503 2.487 -R9H C12 C12 C CH2 0 -10.342 6.835 14.925 -R9H C13 C13 C CH2 0 -11.130 7.889 15.716 -R9H C14 C14 C CH2 0 -10.626 8.128 17.143 -R9H C15 C15 C CH2 0 -11.230 9.333 17.875 -R9H C16 C16 C CH1 0 -10.482 9.763 19.141 -R9H C17 C17 C CH1 0 -10.825 11.141 19.799 -R9H C18 C18 C CH1 0 -10.253 11.132 21.241 -R9H C19 C19 C CH2 0 -9.822 9.710 21.603 -R9H C2 C2 C CH2 0 -7.006 9.311 7.092 -R9H C20 C20 C CR5 0 -12.509 11.720 21.311 -R9H C21 C21 C CH2 0 -7.003 9.659 1.602 -R9H C22 C22 C C1 0 -7.449 9.585 0.168 -R9H C23 C23 C C1 0 -8.233 10.468 -0.470 -R9H C24 C24 C CH1 0 -8.513 10.516 -1.937 -R9H C25 C25 C CH1 0 -10.017 10.558 -2.364 -R9H C26 C26 C CH1 0 -10.037 11.127 -3.813 -R9H C27 C27 C CH2 0 -8.691 11.761 -4.171 -R9H C28 C28 C CR5 0 -11.540 12.325 -2.490 -R9H C3 C3 C CH2 0 -6.150 6.936 6.827 -R9H C4 C4 C CH2 0 -8.618 7.403 6.483 -R9H C5 C5 C CT 0 -8.340 6.951 11.709 -R9H C6 C6 C CH2 0 -9.326 8.011 11.156 -R9H C7 C7 C CH2 0 -6.884 7.473 11.717 -R9H C8 C8 C CH2 0 -8.437 5.631 10.896 -R9H C9 C9 C C 0 -9.169 7.367 14.123 -R9H N1 N1 N NH1 0 -6.959 8.194 4.870 -R9H N2 N2 N NH1 0 -8.789 6.595 13.083 -R9H N3 N3 N NH1 0 -11.373 11.609 22.023 -R9H N4 N4 N NH1 0 -12.228 11.412 20.032 -R9H N5 N5 N NH1 0 -11.109 12.096 -3.745 -R9H N6 N6 N NH1 0 -10.875 11.493 -1.666 -R9H O1 O1 O OC -1 -6.388 7.802 10.404 -R9H O10 O10 O O -2 -5.512 5.311 9.846 -R9H O11 O11 O O -2 -5.357 10.812 9.283 -R9H O12 O12 O O -2 -8.486 11.524 8.747 -R9H O13 O13 O O -2 -3.996 6.904 10.671 -R9H O14 O14 O O -2 -5.095 9.936 11.011 -R9H O15 O15 O OC -1 -8.139 5.749 9.503 -R9H O16 O16 O OC -1 -9.001 7.105 7.824 -R9H O17 O17 O O -2 -11.748 8.500 9.215 -R9H O18 O18 O O -2 -10.753 6.352 8.919 -R9H O19 O19 O O -2 -5.742 4.010 7.876 -R9H O2 O2 O OC -1 -9.122 8.375 9.788 -R9H O20 O20 O O -2 -8.098 4.562 7.771 -R9H O21 O21 O O -2 -10.406 4.917 7.142 -R9H O22 O22 O O -2 -11.553 7.950 7.484 -R9H O23 O23 O O -2 -6.842 3.430 9.320 -R9H O24 O24 O O -2 -10.111 4.047 8.744 -R9H O25 O25 O O 0 -13.618 12.051 21.756 -R9H O26 O26 O O 0 -8.673 8.486 14.343 -R9H O27 O27 O O 0 -8.519 9.745 4.248 -R9H O28 O28 O O 0 -12.396 13.156 -2.153 -R9H O3 O3 O OC -1 -7.241 9.218 8.506 -R9H O4 O4 O OC -1 -6.281 6.569 8.210 -R9H O5 O5 O O -2 -9.616 10.974 10.136 -R9H O6 O6 O O -2 -7.344 10.315 10.413 -R9H O7 O7 O O -2 -3.764 6.430 8.789 -R9H O8 O8 O O -2 -4.727 8.546 9.154 -R9H O9 O9 O O -2 -9.945 9.605 8.342 -R9H S1 S1 S S2 0 -10.731 8.609 20.526 -R9H S2 S2 S S2 0 -7.826 12.072 -2.620 -R9H H1 H1 H H 0 -8.334 8.167 2.144 -R9H H2 H2 H H 0 -6.835 7.772 2.426 -R9H H3 H3 H H 0 -10.962 6.392 14.306 -R9H H4 H4 H H 0 -10.011 6.148 15.543 -R9H H5 H5 H H 0 -12.069 7.605 15.766 -R9H H6 H6 H H 0 -11.110 8.739 15.224 -R9H H7 H7 H H 0 -9.649 8.233 17.109 -R9H H8 H8 H H 0 -10.807 7.319 17.669 -R9H H9 H9 H H 0 -12.155 9.117 18.119 -R9H H10 H10 H H 0 -11.259 10.094 17.258 -R9H H11 H11 H H 0 -9.506 9.771 18.923 -R9H H12 H12 H H 0 -10.426 11.877 19.277 -R9H H13 H13 H H 0 -9.493 11.756 21.319 -R9H H14 H14 H H 0 -10.031 9.517 22.552 -R9H H15 H15 H H 0 -8.847 9.601 21.467 -R9H H16 H16 H H 0 -7.620 9.979 6.730 -R9H H17 H17 H H 0 -6.099 9.651 6.950 -R9H H18 H18 H H 0 -6.026 9.685 1.619 -R9H H19 H19 H H 0 -7.316 10.506 1.982 -R9H H20 H20 H H 0 -7.113 8.860 -0.326 -R9H H21 H21 H H 0 -8.629 11.164 0.052 -R9H H22 H22 H H 0 -8.063 9.745 -2.378 -R9H H23 H23 H H 0 -10.410 9.653 -2.339 -R9H H24 H24 H H 0 -10.265 10.417 -4.460 -R9H H25 H25 H H 0 -8.828 12.608 -4.665 -R9H H26 H26 H H 0 -8.164 11.147 -4.741 -R9H H27 H27 H H 0 -5.245 7.284 6.689 -R9H H28 H28 H H 0 -6.221 6.123 6.288 -R9H H29 H29 H H 0 -8.703 6.591 5.943 -R9H H30 H30 H H 0 -9.268 8.045 6.139 -R9H H31 H31 H H 0 -9.256 8.830 11.687 -R9H H32 H32 H H 0 -10.242 7.684 11.257 -R9H H33 H33 H H 0 -6.295 6.799 12.114 -R9H H34 H34 H H 0 -6.828 8.273 12.279 -R9H H35 H35 H H 0 -9.342 5.268 10.974 -R9H H36 H36 H H 0 -7.830 4.965 11.281 -R9H H37 H37 H H 0 -6.276 7.755 4.544 -R9H H38 H38 H H 0 -8.944 5.744 13.210 -R9H H39 H39 H H 0 -11.337 11.792 22.866 -R9H H40 H40 H H 0 -12.839 11.407 19.422 -R9H H41 H41 H H 0 -11.438 12.510 -4.427 -R9H H42 H42 H H 0 -10.988 11.513 -0.810 +R9H MN1 MN1 MN MN 6.00 -7.787 7.560 8.863 +R9H MO2 MO2 MO MO 10.00 -5.184 6.849 9.152 +R9H MO3 MO3 MO MO 10.00 -5.961 9.453 9.517 +R9H MO5 MO5 MO MO 10.00 -7.014 4.971 8.476 +R9H MO1 MO1 MO MO 10.00 -8.544 10.160 9.211 +R9H MO6 MO6 MO MO 10.00 -9.660 5.649 8.260 +R9H MO4 MO4 MO MO 10.00 -10.395 8.258 8.536 +R9H C1 C1 C CT 0 -7.396 8.050 6.260 +R9H C10 C10 C C 0 -7.804 9.096 3.909 +R9H C11 C11 C CH2 0 -7.395 8.951 2.453 +R9H C12 C12 C CH2 0 -8.878 6.867 15.303 +R9H C13 C13 C CH2 0 -10.097 7.528 15.965 +R9H C14 C14 C CH2 0 -9.974 7.787 17.473 +R9H C15 C15 C CH2 0 -11.109 8.611 18.093 +R9H C16 C16 C CH1 0 -10.905 9.042 19.560 +R9H C17 C17 C CH1 0 -10.645 10.557 19.900 +R9H C18 C18 C CH1 0 -11.011 10.788 21.391 +R9H C19 C19 C CH2 0 -11.578 9.496 21.977 +R9H C2 C2 C CH2 0 -7.117 9.360 7.035 +R9H C20 C20 C CR5 0 -12.258 12.245 20.060 +R9H C21 C21 C CH2 0 -7.468 10.216 1.588 +R9H C22 C22 C C1 0 -7.840 9.993 0.147 +R9H C23 C23 C C1 0 -8.631 10.787 -0.588 +R9H C24 C24 C CH1 0 -9.020 10.604 -2.019 +R9H C25 C25 C CH1 0 -10.558 10.530 -2.303 +R9H C26 C26 C CH1 0 -10.750 10.960 -3.788 +R9H C27 C27 C CH2 0 -9.446 11.502 -4.376 +R9H C28 C28 C CR5 0 -12.104 12.281 -2.417 +R9H C3 C3 C CH2 0 -6.401 6.942 6.704 +R9H C4 C4 C CH2 0 -8.855 7.554 6.451 +R9H C5 C5 C CT 0 -8.235 7.091 11.449 +R9H C6 C6 C CH2 0 -9.224 8.192 10.991 +R9H C7 C7 C CH2 0 -6.753 7.524 11.297 +R9H C8 C8 C CH2 0 -8.489 5.773 10.660 +R9H C9 C9 C C 0 -8.458 7.528 14.005 +R9H N1 N1 N NH1 0 -7.192 8.267 4.800 +R9H N2 N2 N NH1 0 -8.530 6.775 12.875 +R9H N3 N3 N NH1 0 -11.988 11.852 21.318 +R9H N4 N4 N NH1 0 -11.489 11.520 19.226 +R9H N5 N5 N NH1 0 -11.774 11.978 -3.686 +R9H N6 N6 N NH1 0 -11.402 11.474 -1.600 +R9H O1 O1 O OC -1 -6.334 7.837 9.952 +R9H O10 O10 O O -2 -5.679 5.257 9.493 +R9H O11 O11 O O -1 -5.185 10.876 8.998 +R9H O12 O12 O O -1 -8.380 11.756 8.643 +R9H O13 O13 O O -1 -3.900 6.698 10.258 +R9H O14 O14 O O -1 -4.869 9.987 10.708 +R9H O15 O15 O OC -1 -8.277 5.840 9.242 +R9H O16 O16 O OC -1 -9.238 7.243 7.799 +R9H O17 O17 O O -1 -11.784 8.874 9.303 +R9H O18 O18 O O -2 -10.898 6.663 8.840 +R9H O19 O19 O O -1 -6.075 3.915 7.529 +R9H O2 O2 O OC -1 -9.108 8.593 9.614 +R9H O20 O20 O O -2 -8.430 4.698 7.572 +R9H O21 O21 O O -1 -10.766 5.143 7.071 +R9H O22 O22 O O -1 -11.730 8.363 7.487 +R9H O23 O23 O O -1 -7.165 3.390 9.086 +R9H O24 O24 O O -1 -10.455 4.221 8.732 +R9H O25 O25 O O 0 -13.065 13.125 19.728 +R9H O26 O26 O O 0 -8.057 8.703 14.009 +R9H O27 O27 O O 0 -8.676 9.916 4.247 +R9H O28 O28 O O 0 -12.917 13.148 -2.064 +R9H O3 O3 O OC -1 -7.290 9.276 8.460 +R9H O4 O4 O OC -1 -6.482 6.547 8.084 +R9H O5 O5 O O -1 -9.456 11.229 10.170 +R9H O6 O6 O O -2 -7.193 10.393 10.221 +R9H O7 O7 O O -1 -3.810 6.248 8.349 +R9H O8 O8 O O -2 -4.699 8.465 8.956 +R9H O9 O9 O O -2 -9.977 9.893 8.336 +R9H S1 S1 S S2 0 -12.344 8.648 20.604 +R9H S2 S2 S S2 0 -8.444 12.053 -2.983 +R9H H1 H1 H H 0 -7.961 8.261 2.051 +R9H H2 H2 H H 0 -6.476 8.617 2.420 +R9H H3 H3 H H 0 -9.087 5.923 15.140 +R9H H4 H4 H H 0 -8.117 6.895 15.924 +R9H H5 H5 H H 0 -10.881 6.956 15.817 +R9H H6 H6 H H 0 -10.275 8.385 15.518 +R9H H7 H7 H H 0 -9.120 8.246 17.639 +R9H H8 H8 H H 0 -9.928 6.919 17.931 +R9H H9 H9 H H 0 -11.933 8.084 18.036 +R9H H10 H10 H H 0 -11.242 9.413 17.544 +R9H H11 H11 H H 0 -10.129 8.523 19.920 +R9H H12 H12 H H 0 -9.696 10.782 19.743 +R9H H13 H13 H H 0 -10.221 11.085 21.903 +R9H H14 H14 H H 0 -12.246 9.696 22.680 +R9H H15 H15 H H 0 -10.856 8.945 22.371 +R9H H16 H16 H H 0 -7.709 10.063 6.706 +R9H H17 H17 H H 0 -6.202 9.657 6.852 +R9H H18 H18 H H 0 -6.598 10.663 1.613 +R9H H19 H19 H H 0 -8.111 10.839 1.979 +R9H H20 H20 H H 0 -7.479 9.231 -0.270 +R9H H21 H21 H H 0 -8.994 11.563 -0.161 +R9H H22 H22 H H 0 -8.580 9.786 -2.375 +R9H H23 H23 H H 0 -10.889 9.610 -2.162 +R9H H24 H24 H H 0 -11.081 10.203 -4.327 +R9H H25 H25 H H 0 -9.631 12.257 -4.989 +R9H H26 H26 H H 0 -8.975 10.794 -4.882 +R9H H27 H27 H H 0 -5.486 7.240 6.526 +R9H H28 H28 H H 0 -6.542 6.143 6.157 +R9H H29 H29 H H 0 -9.002 6.760 5.899 +R9H H30 H30 H H 0 -9.473 8.236 6.126 +R9H H31 H31 H H 0 -9.098 8.987 11.544 +R9H H32 H32 H H 0 -10.141 7.888 11.147 +R9H H33 H33 H H 0 -6.172 6.819 11.647 +R9H H34 H34 H H 0 -6.590 8.314 11.847 +R9H H35 H35 H H 0 -9.410 5.480 10.807 +R9H H36 H36 H H 0 -7.913 5.067 11.016 +R9H H37 H37 H H 0 -6.562 7.773 4.449 +R9H H38 H38 H H 0 -8.799 5.956 13.013 +R9H H39 H39 H H 0 -12.371 12.211 22.003 +R9H H40 H40 H H 0 -11.508 11.642 18.371 +R9H H41 H41 H H 0 -12.147 12.364 -4.362 +R9H H42 H42 H H 0 -11.474 11.527 -0.742 loop_ _chem_comp_acedrg.comp_id @@ -256,48 +255,48 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -R9H O1 MN1 SING n 1.92 0.05 1.92 0.05 -R9H O1 MO2 SING n 1.7 0.02 1.7 0.02 -R9H O1 MO3 SING n 1.7 0.02 1.7 0.02 -R9H O10 MO2 SING n 1.7 0.02 1.7 0.02 -R9H O10 MO5 SING n 1.7 0.02 1.7 0.02 -R9H O11 MO3 SING n 1.7 0.02 1.7 0.02 -R9H O12 MO1 SING n 1.7 0.02 1.7 0.02 -R9H O13 MO2 SING n 1.7 0.02 1.7 0.02 -R9H O14 MO3 SING n 1.7 0.02 1.7 0.02 -R9H O15 MN1 SING n 1.92 0.05 1.92 0.05 -R9H O15 MO5 SING n 1.7 0.02 1.7 0.02 -R9H O15 MO6 SING n 1.7 0.02 1.7 0.02 -R9H O16 MN1 SING n 1.92 0.05 1.92 0.05 -R9H O16 MO4 SING n 1.7 0.02 1.7 0.02 -R9H O16 MO6 SING n 1.7 0.02 1.7 0.02 -R9H O17 MO4 SING n 1.7 0.02 1.7 0.02 -R9H O18 MO4 SING n 1.7 0.02 1.7 0.02 -R9H O18 MO6 SING n 1.7 0.02 1.7 0.02 -R9H O19 MO5 SING n 1.7 0.02 1.7 0.02 -R9H O2 MN1 SING n 1.92 0.05 1.92 0.05 -R9H O2 MO1 SING n 1.7 0.02 1.7 0.02 -R9H O2 MO4 SING n 1.7 0.02 1.7 0.02 -R9H O20 MO5 SING n 1.7 0.02 1.7 0.02 -R9H O20 MO6 SING n 1.7 0.02 1.7 0.02 -R9H O21 MO6 SING n 1.7 0.02 1.7 0.02 -R9H O22 MO4 SING n 1.7 0.02 1.7 0.02 -R9H O23 MO5 SING n 1.7 0.02 1.7 0.02 -R9H O24 MO6 SING n 1.7 0.02 1.7 0.02 -R9H O3 MN1 SING n 1.92 0.05 1.92 0.05 -R9H O3 MO1 SING n 1.7 0.02 1.7 0.02 -R9H O3 MO3 SING n 1.7 0.02 1.7 0.02 -R9H O4 MN1 SING n 1.92 0.05 1.92 0.05 -R9H O4 MO2 SING n 1.7 0.02 1.7 0.02 -R9H O4 MO5 SING n 1.7 0.02 1.7 0.02 -R9H O5 MO1 SING n 1.7 0.02 1.7 0.02 -R9H O6 MO1 SING n 1.7 0.02 1.7 0.02 -R9H O6 MO3 SING n 1.7 0.02 1.7 0.02 -R9H O7 MO2 SING n 1.7 0.02 1.7 0.02 -R9H O8 MO2 SING n 1.7 0.02 1.7 0.02 -R9H O8 MO3 SING n 1.7 0.02 1.7 0.02 -R9H O9 MO1 SING n 1.7 0.02 1.7 0.02 -R9H O9 MO4 SING n 1.7 0.02 1.7 0.02 +R9H O1 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O1 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O1 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O10 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O10 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O11 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O13 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O14 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O15 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O15 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O15 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O16 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O16 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O17 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O18 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O19 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O2 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O2 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O20 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O20 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O21 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O22 MO4 SINGLE n 1.7 0.02 1.7 0.02 +R9H O23 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O24 MO6 SINGLE n 1.7 0.02 1.7 0.02 +R9H O3 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O3 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O4 MN1 SINGLE n 1.92 0.05 1.92 0.05 +R9H O4 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O4 MO5 SINGLE n 1.7 0.02 1.7 0.02 +R9H O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O6 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O6 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +R9H O8 MO3 SINGLE n 1.7 0.02 1.7 0.02 +R9H O9 MO1 SINGLE n 1.7 0.02 1.7 0.02 +R9H O9 MO4 SINGLE n 1.7 0.02 1.7 0.02 R9H C1 C2 SINGLE n 1.512 0.0200 1.512 0.0200 R9H C1 C3 SINGLE n 1.512 0.0200 1.512 0.0200 R9H C1 C4 SINGLE n 1.512 0.0200 1.512 0.0200 @@ -397,21 +396,45 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd R9H MN1 O1 C7 109.47 5.0 +R9H MN1 O1 MO2 109.47 5.0 +R9H MN1 O1 MO3 109.47 5.0 R9H MN1 O15 C8 109.47 5.0 +R9H MN1 O15 MO5 109.47 5.0 +R9H MN1 O15 MO6 109.47 5.0 R9H MN1 O16 C4 109.47 5.0 +R9H MN1 O16 MO4 109.47 5.0 +R9H MN1 O16 MO6 109.47 5.0 R9H MN1 O2 C6 109.47 5.0 +R9H MN1 O2 MO1 109.47 5.0 +R9H MN1 O2 MO4 109.47 5.0 R9H MN1 O3 C2 109.47 5.0 +R9H MN1 O3 MO1 109.47 5.0 +R9H MN1 O3 MO3 109.47 5.0 R9H MN1 O4 C3 109.47 5.0 +R9H MN1 O4 MO2 109.47 5.0 +R9H MN1 O4 MO5 109.47 5.0 R9H MO2 O1 C7 109.47 5.0 +R9H MO2 O1 MO3 109.47 5.0 +R9H MO2 O10 MO5 109.47 5.0 R9H MO2 O4 C3 109.47 5.0 +R9H MO2 O4 MO5 109.47 5.0 +R9H MO2 O8 MO3 109.47 5.0 R9H MO3 O1 C7 109.47 5.0 R9H MO3 O3 C2 109.47 5.0 +R9H MO3 O3 MO1 109.47 5.0 +R9H MO3 O6 MO1 109.47 5.0 R9H MO5 O15 C8 109.47 5.0 +R9H MO5 O15 MO6 109.47 5.0 +R9H MO5 O20 MO6 109.47 5.0 R9H MO5 O4 C3 109.47 5.0 R9H MO1 O2 C6 109.47 5.0 +R9H MO1 O2 MO4 109.47 5.0 R9H MO1 O3 C2 109.47 5.0 +R9H MO1 O9 MO4 109.47 5.0 R9H MO6 O15 C8 109.47 5.0 R9H MO6 O16 C4 109.47 5.0 +R9H MO6 O16 MO4 109.47 5.0 +R9H MO6 O18 MO4 109.47 5.0 R9H MO4 O16 C4 109.47 5.0 R9H MO4 O2 C6 109.47 5.0 R9H C2 C1 C3 109.500 3.00 @@ -584,111 +607,111 @@ R9H C25 N6 H42 124.258 3.00 R9H C28 N6 H42 121.984 3.00 R9H C16 S1 C19 89.912 3.00 R9H C24 S2 C27 92.263 3.00 -R9H O1 MN1 O15 90.01 6.549 -R9H O1 MN1 O16 180.0 10.181 -R9H O1 MN1 O2 90.01 6.549 -R9H O1 MN1 O3 90.01 6.549 -R9H O1 MN1 O4 90.01 6.549 -R9H O15 MN1 O16 90.01 6.549 -R9H O15 MN1 O2 90.01 6.549 -R9H O15 MN1 O3 180.0 10.181 -R9H O15 MN1 O4 90.01 6.549 -R9H O16 MN1 O2 90.01 6.549 -R9H O16 MN1 O3 90.01 6.549 -R9H O16 MN1 O4 90.01 6.549 -R9H O2 MN1 O3 90.01 6.549 -R9H O2 MN1 O4 180.0 10.181 -R9H O3 MN1 O4 90.01 6.549 -R9H O12 MO1 O5 89.15 11.038 -R9H O12 MO1 O2 159.716 8.629 -R9H O12 MO1 O3 89.15 11.038 -R9H O12 MO1 O6 89.15 11.038 -R9H O12 MO1 O9 89.15 11.038 -R9H O5 MO1 O2 89.15 11.038 -R9H O5 MO1 O3 159.716 8.629 -R9H O5 MO1 O6 89.15 11.038 -R9H O5 MO1 O9 89.15 11.038 -R9H O2 MO1 O3 89.15 11.038 -R9H O2 MO1 O6 89.15 11.038 -R9H O2 MO1 O9 89.15 11.038 -R9H O3 MO1 O6 89.15 11.038 -R9H O3 MO1 O9 89.15 11.038 -R9H O6 MO1 O9 159.657 8.486 -R9H O10 MO2 O13 89.153 11.032 -R9H O10 MO2 O7 89.153 11.032 -R9H O10 MO2 O8 159.741 8.68 -R9H O10 MO2 O1 89.153 11.032 -R9H O10 MO2 O4 89.153 11.032 -R9H O13 MO2 O7 89.153 11.032 -R9H O13 MO2 O8 89.153 11.032 -R9H O13 MO2 O1 89.153 11.032 -R9H O13 MO2 O4 159.678 8.528 -R9H O7 MO2 O8 89.153 11.032 -R9H O7 MO2 O1 159.678 8.528 -R9H O7 MO2 O4 89.153 11.032 -R9H O8 MO2 O1 89.153 11.032 -R9H O8 MO2 O4 89.153 11.032 -R9H O1 MO2 O4 89.153 11.032 -R9H O11 MO3 O14 89.159 10.999 -R9H O11 MO3 O8 89.159 10.999 -R9H O11 MO3 O1 159.75 8.491 -R9H O11 MO3 O3 89.159 10.999 -R9H O11 MO3 O6 89.159 10.999 -R9H O14 MO3 O8 89.159 10.999 -R9H O14 MO3 O1 89.159 10.999 -R9H O14 MO3 O3 159.814 8.646 -R9H O14 MO3 O6 89.159 10.999 -R9H O8 MO3 O1 89.159 10.999 -R9H O8 MO3 O3 89.159 10.999 -R9H O8 MO3 O6 159.814 8.646 -R9H O1 MO3 O3 89.159 10.999 -R9H O1 MO3 O6 89.159 10.999 -R9H O3 MO3 O6 89.159 10.999 -R9H O17 MO4 O18 89.151 11.039 -R9H O17 MO4 O22 89.151 11.039 -R9H O17 MO4 O16 159.679 8.558 -R9H O17 MO4 O2 89.151 11.039 -R9H O17 MO4 O9 89.151 11.039 -R9H O18 MO4 O22 89.151 11.039 -R9H O18 MO4 O16 89.151 11.039 -R9H O18 MO4 O2 89.151 11.039 -R9H O18 MO4 O9 159.624 8.421 -R9H O22 MO4 O16 89.151 11.039 -R9H O22 MO4 O2 159.679 8.558 -R9H O22 MO4 O9 89.151 11.039 -R9H O16 MO4 O2 89.151 11.039 -R9H O16 MO4 O9 89.151 11.039 -R9H O2 MO4 O9 89.151 11.039 -R9H O10 MO5 O19 89.155 11.031 -R9H O10 MO5 O20 159.756 8.697 -R9H O10 MO5 O23 89.155 11.031 -R9H O10 MO5 O15 89.155 11.031 -R9H O10 MO5 O4 89.155 11.031 -R9H O19 MO5 O20 89.155 11.031 -R9H O19 MO5 O23 89.155 11.031 -R9H O19 MO5 O15 159.756 8.697 -R9H O19 MO5 O4 89.155 11.031 -R9H O20 MO5 O23 89.155 11.031 -R9H O20 MO5 O15 89.155 11.031 -R9H O20 MO5 O4 89.155 11.031 -R9H O23 MO5 O15 89.155 11.031 -R9H O23 MO5 O4 159.756 8.697 -R9H O15 MO5 O4 89.155 11.031 -R9H O21 MO6 O20 89.157 11.0 -R9H O21 MO6 O24 89.157 11.0 -R9H O21 MO6 O18 89.157 11.0 -R9H O21 MO6 O15 159.792 8.595 -R9H O21 MO6 O16 89.157 11.0 -R9H O20 MO6 O24 89.157 11.0 -R9H O20 MO6 O18 159.792 8.595 -R9H O20 MO6 O15 89.157 11.0 -R9H O20 MO6 O16 89.157 11.0 -R9H O24 MO6 O18 89.157 11.0 -R9H O24 MO6 O15 89.157 11.0 -R9H O24 MO6 O16 159.792 8.595 -R9H O18 MO6 O15 89.157 11.0 -R9H O18 MO6 O16 89.157 11.0 -R9H O15 MO6 O16 89.157 11.0 +R9H O15 MN1 O16 90.01 6.55 +R9H O15 MN1 O2 90.01 6.55 +R9H O15 MN1 O3 180.0 10.18 +R9H O15 MN1 O4 90.01 6.55 +R9H O15 MN1 O1 90.01 6.55 +R9H O16 MN1 O2 90.01 6.55 +R9H O16 MN1 O3 90.01 6.55 +R9H O16 MN1 O4 90.01 6.55 +R9H O16 MN1 O1 180.0 10.18 +R9H O2 MN1 O3 90.01 6.55 +R9H O2 MN1 O4 180.0 10.18 +R9H O2 MN1 O1 90.01 6.55 +R9H O3 MN1 O4 90.01 6.55 +R9H O3 MN1 O1 90.01 6.55 +R9H O4 MN1 O1 90.01 6.55 +R9H O2 MO1 O3 89.16 11.01 +R9H O2 MO1 O9 89.16 11.01 +R9H O2 MO1 O12 159.72 8.51 +R9H O2 MO1 O6 89.16 11.01 +R9H O2 MO1 O5 89.16 11.01 +R9H O3 MO1 O9 89.16 11.01 +R9H O3 MO1 O12 89.16 11.01 +R9H O3 MO1 O6 89.16 11.01 +R9H O3 MO1 O5 159.78 8.67 +R9H O9 MO1 O12 89.16 11.01 +R9H O9 MO1 O6 159.72 8.51 +R9H O9 MO1 O5 89.16 11.01 +R9H O12 MO1 O6 89.16 11.01 +R9H O12 MO1 O5 89.16 11.01 +R9H O6 MO1 O5 89.16 11.01 +R9H O10 MO2 O4 89.15 11.03 +R9H O10 MO2 O7 89.15 11.03 +R9H O10 MO2 O8 159.71 8.6 +R9H O10 MO2 O1 89.15 11.03 +R9H O10 MO2 O13 89.15 11.03 +R9H O4 MO2 O7 89.15 11.03 +R9H O4 MO2 O8 89.15 11.03 +R9H O4 MO2 O1 89.15 11.03 +R9H O4 MO2 O13 159.71 8.6 +R9H O7 MO2 O8 89.15 11.03 +R9H O7 MO2 O1 159.71 8.6 +R9H O7 MO2 O13 89.15 11.03 +R9H O8 MO2 O1 89.15 11.03 +R9H O8 MO2 O13 89.15 11.03 +R9H O1 MO2 O13 89.15 11.03 +R9H O3 MO3 O8 89.15 11.04 +R9H O3 MO3 O11 89.15 11.04 +R9H O3 MO3 O1 89.15 11.04 +R9H O3 MO3 O6 89.15 11.04 +R9H O3 MO3 O14 159.67 8.53 +R9H O8 MO3 O11 89.15 11.04 +R9H O8 MO3 O1 89.15 11.04 +R9H O8 MO3 O6 159.67 8.53 +R9H O8 MO3 O14 89.15 11.04 +R9H O11 MO3 O1 159.67 8.53 +R9H O11 MO3 O6 89.15 11.04 +R9H O11 MO3 O14 89.15 11.04 +R9H O1 MO3 O6 89.15 11.04 +R9H O1 MO3 O14 89.15 11.04 +R9H O6 MO3 O14 89.15 11.04 +R9H O17 MO4 O18 89.16 11.03 +R9H O17 MO4 O22 89.16 11.03 +R9H O17 MO4 O16 159.72 8.59 +R9H O17 MO4 O2 89.16 11.03 +R9H O17 MO4 O9 89.16 11.03 +R9H O18 MO4 O22 89.16 11.03 +R9H O18 MO4 O16 89.16 11.03 +R9H O18 MO4 O2 89.16 11.03 +R9H O18 MO4 O9 159.66 8.45 +R9H O22 MO4 O16 89.16 11.03 +R9H O22 MO4 O2 159.66 8.45 +R9H O22 MO4 O9 89.16 11.03 +R9H O16 MO4 O2 89.16 11.03 +R9H O16 MO4 O9 89.16 11.03 +R9H O2 MO4 O9 89.16 11.03 +R9H O10 MO5 O19 89.16 11.01 +R9H O10 MO5 O20 159.8 8.66 +R9H O10 MO5 O23 89.16 11.01 +R9H O10 MO5 O15 89.16 11.01 +R9H O10 MO5 O4 89.16 11.01 +R9H O19 MO5 O20 89.16 11.01 +R9H O19 MO5 O23 89.16 11.01 +R9H O19 MO5 O15 159.8 8.66 +R9H O19 MO5 O4 89.16 11.01 +R9H O20 MO5 O23 89.16 11.01 +R9H O20 MO5 O15 89.16 11.01 +R9H O20 MO5 O4 89.16 11.01 +R9H O23 MO5 O15 89.16 11.01 +R9H O23 MO5 O4 159.8 8.66 +R9H O15 MO5 O4 89.16 11.01 +R9H O21 MO6 O20 89.15 11.03 +R9H O21 MO6 O24 89.15 11.03 +R9H O21 MO6 O18 89.15 11.03 +R9H O21 MO6 O15 159.68 8.53 +R9H O21 MO6 O16 89.15 11.03 +R9H O20 MO6 O24 89.15 11.03 +R9H O20 MO6 O18 159.68 8.53 +R9H O20 MO6 O15 89.15 11.03 +R9H O20 MO6 O16 89.15 11.03 +R9H O24 MO6 O18 89.15 11.03 +R9H O24 MO6 O15 89.15 11.03 +R9H O24 MO6 O16 159.63 8.39 +R9H O18 MO6 O15 89.15 11.03 +R9H O18 MO6 O16 89.15 11.03 +R9H O15 MO6 O16 89.15 11.03 loop_ _chem_comp_tor.comp_id @@ -700,51 +723,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -R9H sp3_sp3_64 C3 C1 C2 O3 60.000 10.0 3 -R9H sp3_sp3_70 C2 C1 C3 O4 180.000 10.0 3 -R9H sp3_sp3_82 C2 C1 C4 O16 60.000 10.0 3 -R9H sp2_sp3_14 C10 N1 C1 C2 120.000 20.0 6 -R9H sp3_sp3_28 C18 C19 S1 C16 -60.000 10.0 3 -R9H sp2_sp2_1 N4 C20 N3 C18 0.000 5.0 1 -R9H sp2_sp2_4 O25 C20 N3 H39 0.000 5.0 1 -R9H sp2_sp2_5 N3 C20 N4 C17 0.000 5.0 1 -R9H sp2_sp2_8 O25 C20 N4 H40 0.000 5.0 1 -R9H sp2_sp3_38 C23 C22 C21 C11 120.000 20.0 6 -R9H sp2_sp2_21 C21 C22 C23 C24 180.000 5.0 2 -R9H sp2_sp2_24 H20 C22 C23 H21 180.000 5.0 2 -R9H sp2_sp3_43 C22 C23 C24 C25 0.000 20.0 6 -R9H sp3_sp3_34 C23 C24 C25 C26 -60.000 10.0 3 -R9H sp3_sp3_137 C23 C24 S2 C27 60.000 10.0 3 -R9H sp3_sp3_40 C24 C25 C26 C27 -60.000 10.0 3 -R9H sp2_sp3_50 C28 N6 C25 C24 120.000 20.0 6 -R9H sp3_sp3_49 C25 C26 C27 S2 60.000 10.0 3 -R9H sp2_sp3_7 C28 N5 C26 C25 0.000 20.0 6 -R9H sp3_sp3_58 C26 C27 S2 C24 -60.000 10.0 3 -R9H sp2_sp3_20 N1 C10 C11 C21 120.000 20.0 6 -R9H sp2_sp2_17 C11 C10 N1 C1 180.000 5.0 2 -R9H sp2_sp2_20 O27 C10 N1 H37 180.000 5.0 2 -R9H sp2_sp2_9 N6 C28 N5 C26 0.000 5.0 1 -R9H sp2_sp2_12 O28 C28 N5 H41 0.000 5.0 1 -R9H sp2_sp2_13 N5 C28 N6 C25 0.000 5.0 1 -R9H sp2_sp2_16 O28 C28 N6 H42 0.000 5.0 1 -R9H sp3_sp3_142 C7 C5 C6 O2 60.000 10.0 3 -R9H sp3_sp3_148 C6 C5 C7 O1 180.000 10.0 3 -R9H sp3_sp3_160 C6 C5 C8 O15 60.000 10.0 3 -R9H sp2_sp3_56 C9 N2 C5 C6 120.000 20.0 6 -R9H sp2_sp2_25 C12 C9 N2 C5 180.000 5.0 2 -R9H sp2_sp2_28 O26 C9 N2 H38 180.000 5.0 2 -R9H sp3_sp3_88 C10 C11 C21 C22 180.000 10.0 3 -R9H sp2_sp3_26 N2 C9 C12 C13 120.000 20.0 6 -R9H sp3_sp3_97 C9 C12 C13 C14 180.000 10.0 3 -R9H sp3_sp3_106 C12 C13 C14 C15 180.000 10.0 3 -R9H sp3_sp3_115 C13 C14 C15 C16 180.000 10.0 3 -R9H sp3_sp3_124 C14 C15 C16 C17 180.000 10.0 3 -R9H sp3_sp3_134 C15 C16 S1 C19 60.000 10.0 3 -R9H sp3_sp3_4 C15 C16 C17 C18 -60.000 10.0 3 -R9H sp2_sp3_32 C20 N4 C17 C16 120.000 20.0 6 -R9H sp3_sp3_10 C16 C17 C18 C19 -60.000 10.0 3 -R9H sp3_sp3_19 C17 C18 C19 S1 60.000 10.0 3 -R9H sp2_sp3_1 C20 N3 C18 C17 0.000 20.0 6 +R9H sp3_sp3_1 C3 C1 C2 O3 60.000 10.0 3 +R9H sp3_sp3_2 C2 C1 C3 O4 180.000 10.0 3 +R9H sp3_sp3_3 C2 C1 C4 O16 60.000 10.0 3 +R9H sp2_sp3_1 C10 N1 C1 C2 120.000 20.0 6 +R9H sp3_sp3_4 C18 C19 S1 C16 -60.000 10.0 3 +R9H sp2_sp2_1 O25 C20 N3 C18 180.000 5.0 1 +R9H sp2_sp2_2 O25 C20 N4 C17 180.000 5.0 1 +R9H sp2_sp3_2 C23 C22 C21 C11 120.000 20.0 6 +R9H sp2_sp2_3 C21 C22 C23 C24 180.000 5.0 2 +R9H sp2_sp3_3 C22 C23 C24 C25 0.000 20.0 6 +R9H sp3_sp3_5 C23 C24 C25 C26 -60.000 10.0 3 +R9H sp3_sp3_6 C23 C24 S2 C27 60.000 10.0 3 +R9H sp3_sp3_7 C24 C25 C26 C27 -60.000 10.0 3 +R9H sp2_sp3_4 C28 N6 C25 C24 120.000 20.0 6 +R9H sp3_sp3_8 C25 C26 C27 S2 60.000 10.0 3 +R9H sp2_sp3_5 C28 N5 C26 C25 0.000 20.0 6 +R9H sp3_sp3_9 C26 C27 S2 C24 -60.000 10.0 3 +R9H sp2_sp3_6 N1 C10 C11 C21 120.000 20.0 6 +R9H sp2_sp2_4 C11 C10 N1 C1 180.000 5.0 2 +R9H sp2_sp2_5 O28 C28 N5 C26 180.000 5.0 1 +R9H sp2_sp2_6 O28 C28 N6 C25 180.000 5.0 1 +R9H sp3_sp3_10 C7 C5 C6 O2 60.000 10.0 3 +R9H sp3_sp3_11 C6 C5 C7 O1 180.000 10.0 3 +R9H sp3_sp3_12 C6 C5 C8 O15 60.000 10.0 3 +R9H sp2_sp3_7 C9 N2 C5 C6 120.000 20.0 6 +R9H sp2_sp2_7 C12 C9 N2 C5 180.000 5.0 2 +R9H sp3_sp3_13 C10 C11 C21 C22 180.000 10.0 3 +R9H sp2_sp3_8 N2 C9 C12 C13 120.000 20.0 6 +R9H sp3_sp3_14 C9 C12 C13 C14 180.000 10.0 3 +R9H sp3_sp3_15 C12 C13 C14 C15 180.000 10.0 3 +R9H sp3_sp3_16 C13 C14 C15 C16 180.000 10.0 3 +R9H sp3_sp3_17 C14 C15 C16 C17 180.000 10.0 3 +R9H sp3_sp3_18 C15 C16 S1 C19 60.000 10.0 3 +R9H sp3_sp3_19 C15 C16 C17 C18 -60.000 10.0 3 +R9H sp2_sp3_9 C20 N4 C17 C16 120.000 20.0 6 +R9H sp3_sp3_20 C16 C17 C18 C19 -60.000 10.0 3 +R9H sp3_sp3_21 C17 C18 C19 S1 60.000 10.0 3 +R9H sp2_sp3_10 C20 N3 C18 C17 0.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -754,13 +770,13 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -R9H chir_1 C16 S1 C17 C15 positive -R9H chir_2 C17 N4 C16 C18 positive -R9H chir_3 C18 N3 C19 C17 negative -R9H chir_4 C24 S2 C25 C23 positive -R9H chir_5 C25 N6 C24 C26 positive -R9H chir_6 C26 N5 C27 C25 negative -R9H chir_7 C1 N1 C2 C3 both +R9H chir_1 C1 N1 C2 C3 both +R9H chir_2 C16 S1 C17 C15 positive +R9H chir_3 C17 N4 C16 C18 positive +R9H chir_4 C18 N3 C19 C17 negative +R9H chir_5 C24 S2 C25 C23 positive +R9H chir_6 C25 N6 C24 C26 positive +R9H chir_7 C26 N5 C27 C25 negative R9H chir_8 C5 N2 C6 C7 both loop_ @@ -848,14 +864,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -R9H acedrg 290 "dictionary generator" -R9H acedrg_database 12 "data source" -R9H rdkit 2019.09.1 "Chemoinformatics tool" -R9H servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -R9H servalcat 0.4.62 'optimization tool' +R9H acedrg 311 'dictionary generator' +R9H 'acedrg_database' 12 'data source' +R9H rdkit 2019.09.1 'Chemoinformatics tool' +R9H servalcat 0.4.93 'optimization tool' +R9H metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RAX.cif b/r/RAX.cif index 967f0d8a62..386ca4029a 100644 --- a/r/RAX.cif +++ b/r/RAX.cif @@ -20,46 +20,46 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RAX RU RU RU RU 4.00 -31.245 -47.207 37.840 -RAX C1 C1 C CH3 0 -32.298 -50.316 38.762 -RAX C2 C2 C CR6 0 -31.215 -49.262 38.838 -RAX C3 C3 C CR16 0 -30.206 -49.224 37.918 -RAX C4 C4 C CR16 0 -29.230 -48.256 37.972 -RAX C5 C5 C CR16 0 -29.258 -47.316 38.956 -RAX N1 N1 N N30 0 -30.761 -47.725 32.759 -RAX C9 C9 C CR16 0 -30.252 -47.343 39.883 -RAX N2 N2 N N30 0 -33.142 -47.111 33.074 -RAX C10 C10 C CR16 0 -31.223 -48.315 39.822 -RAX C16 C16 C CH2 0 -30.338 -47.413 34.142 -RAX C17 C17 C CH2 0 -31.181 -49.140 32.632 -RAX C18 C18 C CH2 0 -32.198 -49.363 34.843 -RAX P1 P1 P P1 -2 -31.684 -47.661 35.411 -RAX C20 C20 C CH2 0 -33.013 -46.723 34.496 -RAX N3 N3 N N30 0 -32.417 -49.462 33.383 -RAX C21 C21 C CH2 0 -33.491 -48.544 32.938 -RAX C19 C19 C CH2 0 -31.885 -46.859 32.332 -RAX CL1 CL1 CL CL -1 -33.492 -46.964 38.787 -RAX CL2 CL2 CL CL -1 -31.957 -44.937 37.255 -RAX H1 H1 H H 0 -32.626 -50.517 39.656 -RAX H2 H2 H H 0 -31.940 -51.129 38.365 -RAX H3 H3 H H 0 -33.033 -49.989 38.217 -RAX H4 H4 H H 0 -30.198 -49.854 37.216 -RAX H5 H5 H H 0 -28.560 -48.225 37.308 -RAX H6 H6 H H 0 -28.607 -46.633 38.978 -RAX H8 H8 H H 0 -30.294 -46.677 40.550 -RAX H10 H10 H H 0 -31.927 -48.309 40.450 -RAX H11 H11 H H 0 -30.040 -46.472 34.186 -RAX H12 H12 H H 0 -29.572 -47.987 34.385 -RAX H13 H13 H H 0 -30.451 -49.726 32.938 -RAX H14 H14 H H 0 -31.316 -49.353 31.679 -RAX H15 H15 H H 0 -33.031 -49.609 35.314 -RAX H16 H16 H H 0 -31.496 -50.005 35.110 -RAX H17 H17 H H 0 -33.874 -46.878 34.955 -RAX H18 H18 H H 0 -32.807 -45.759 34.553 -RAX H20 H20 H H 0 -33.711 -48.736 31.996 -RAX H21 H21 H H 0 -34.313 -48.730 33.449 -RAX H22 H22 H H 0 -32.046 -46.989 31.369 -RAX H23 H23 H H 0 -31.627 -45.914 32.437 +RAX RU RU RU RU 4.00 -31.280 -47.429 37.680 +RAX C1 C1 C CH3 0 -32.284 -50.425 38.845 +RAX C2 C2 C CR6 0 -31.241 -49.333 38.776 +RAX C3 C3 C CR16 0 -30.262 -49.335 37.772 +RAX C4 C4 C CR16 0 -29.302 -48.325 37.705 +RAX C5 C5 C CR16 0 -29.310 -47.297 38.645 +RAX N1 N1 N N30 0 -30.753 -47.711 32.745 +RAX C9 C9 C CR16 0 -30.266 -47.287 39.654 +RAX N2 N2 N N30 0 -33.130 -47.094 33.085 +RAX C10 C10 C CR16 0 -31.228 -48.287 39.712 +RAX C16 C16 C CH2 0 -30.325 -47.443 34.136 +RAX C17 C17 C CH2 0 -31.182 -49.119 32.577 +RAX C18 C18 C CH2 0 -32.195 -49.403 34.783 +RAX P1 P1 P P1 -2 -31.669 -47.722 35.400 +RAX C20 C20 C CH2 0 -32.995 -46.749 34.518 +RAX N3 N3 N N30 0 -32.417 -49.457 33.321 +RAX C21 C21 C CH2 0 -33.488 -48.520 32.907 +RAX C19 C19 C CH2 0 -31.873 -46.828 32.347 +RAX CL1 CL1 CL CL -1 -33.670 -47.207 37.894 +RAX CL2 CL2 CL CL -1 -31.198 -45.063 37.229 +RAX H1 H1 H H 0 -32.554 -50.564 39.769 +RAX H2 H2 H H 0 -31.916 -51.254 38.493 +RAX H3 H3 H H 0 -33.059 -50.169 38.319 +RAX H4 H4 H H 0 -30.257 -50.028 37.131 +RAX H5 H5 H H 0 -28.649 -48.339 37.024 +RAX H6 H6 H H 0 -28.657 -46.616 38.605 +RAX H8 H8 H H 0 -30.273 -46.589 40.289 +RAX H10 H10 H H 0 -31.877 -48.271 40.398 +RAX H11 H11 H H 0 -30.021 -46.506 34.207 +RAX H12 H12 H H 0 -29.562 -48.028 34.360 +RAX H13 H13 H H 0 -30.454 -49.719 32.864 +RAX H14 H14 H H 0 -31.320 -49.304 31.619 +RAX H15 H15 H H 0 -33.027 -49.658 35.249 +RAX H16 H16 H H 0 -31.496 -50.056 35.030 +RAX H17 H17 H H 0 -33.856 -46.912 34.973 +RAX H18 H18 H H 0 -32.783 -45.788 34.602 +RAX H20 H20 H H 0 -33.712 -48.683 31.961 +RAX H21 H21 H H 0 -34.309 -48.717 33.415 +RAX H22 H22 H H 0 -32.038 -46.928 31.381 +RAX H23 H23 H H 0 -31.610 -45.887 32.479 loop_ _chem_comp_tree.comp_id @@ -165,15 +165,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RAX RU P1 SING n 2.510 0.04 2.510 0.04 -RAX RU CL1 SING n 2.450 0.04 2.450 0.04 -RAX RU CL2 SING n 2.450 0.04 2.450 0.04 -RAX RU C2 SING n 2.220 0.04 2.220 0.04 -RAX RU C3 SING n 2.220 0.04 2.220 0.04 -RAX RU C4 SING n 2.220 0.04 2.220 0.04 -RAX RU C5 SING n 2.220 0.04 2.220 0.04 -RAX RU C9 SING n 2.220 0.04 2.220 0.04 -RAX RU C10 SING n 2.220 0.04 2.220 0.04 +RAX RU P1 SINGLE n 2.33 0.04 2.33 0.04 +RAX RU CL1 SINGLE n 2.41 0.01 2.41 0.01 +RAX RU CL2 SINGLE n 2.41 0.01 2.41 0.01 +RAX RU C2 SINGLE n 2.2 0.02 2.2 0.02 +RAX RU C3 SINGLE n 2.18 0.02 2.18 0.02 +RAX RU C4 SINGLE n 2.19 0.02 2.19 0.02 +RAX RU C5 SINGLE n 2.22 0.03 2.22 0.03 +RAX RU C9 SINGLE n 2.24 0.02 2.24 0.02 +RAX RU C10 SINGLE n 2.23 0.03 2.23 0.03 RAX C1 C2 SINGLE n 1.505 0.0200 1.505 0.0200 RAX C2 C3 DOUBLE y 1.384 0.0200 1.384 0.0200 RAX C2 C10 SINGLE y 1.384 0.0200 1.384 0.0200 @@ -224,24 +224,6 @@ _chem_comp_angle.value_angle_esd RAX RU P1 C16 109.47 5.0 RAX RU P1 C18 109.47 5.0 RAX RU P1 C20 109.47 5.0 -RAX RU C2 C1 109.47 5.0 -RAX RU C2 C3 109.47 5.0 -RAX RU C2 C10 109.47 5.0 -RAX RU C3 C2 109.47 5.0 -RAX RU C3 C4 109.47 5.0 -RAX RU C3 H4 109.47 5.0 -RAX RU C4 C3 109.47 5.0 -RAX RU C4 C5 109.47 5.0 -RAX RU C4 H5 109.47 5.0 -RAX RU C5 C4 109.47 5.0 -RAX RU C5 C9 109.47 5.0 -RAX RU C5 H6 109.47 5.0 -RAX RU C9 C5 109.47 5.0 -RAX RU C9 C10 109.47 5.0 -RAX RU C9 H8 109.47 5.0 -RAX RU C10 C2 109.47 5.0 -RAX RU C10 C9 109.47 5.0 -RAX RU C10 H10 109.47 5.0 RAX C2 C1 H1 109.565 1.50 RAX C2 C1 H2 109.565 1.50 RAX C2 C1 H3 109.565 1.50 @@ -314,6 +296,42 @@ RAX N1 C19 H23 108.669 1.50 RAX N2 C19 H22 108.669 1.50 RAX N2 C19 H23 108.669 1.50 RAX H22 C19 H23 108.293 3.00 +RAX P1 RU CL1 86.9 3.46 +RAX P1 RU CL2 86.88 3.44 +RAX P1 RU C2 111.89 13.01 +RAX P1 RU C3 93.1 4.97 +RAX P1 RU C4 100.21 10.76 +RAX P1 RU C5 129.08 16.61 +RAX P1 RU C9 156.93 7.86 +RAX P1 RU C10 145.5 15.97 +RAX CL1 RU CL2 87.79 1.22 +RAX CL1 RU C2 97.89 10.61 +RAX CL1 RU C3 127.57 16.46 +RAX CL1 RU C4 155.53 7.48 +RAX CL1 RU C5 143.41 16.24 +RAX CL1 RU C9 109.79 12.94 +RAX CL1 RU C10 91.03 4.02 +RAX CL2 RU C2 155.19 7.75 +RAX CL2 RU C3 144.14 16.25 +RAX CL2 RU C4 109.7 13.49 +RAX CL2 RU C5 90.64 3.61 +RAX CL2 RU C9 98.3 10.11 +RAX CL2 RU C10 126.92 16.15 +RAX C2 RU C3 37.54 0.52 +RAX C2 RU C4 67.87 0.63 +RAX C2 RU C5 79.68 0.98 +RAX C2 RU C9 66.62 0.58 +RAX C2 RU C10 37.29 0.43 +RAX C3 RU C4 37.74 0.51 +RAX C3 RU C5 67.55 0.78 +RAX C3 RU C9 78.88 0.72 +RAX C3 RU C10 67.13 0.76 +RAX C4 RU C5 37.42 0.48 +RAX C4 RU C9 66.79 0.64 +RAX C4 RU C10 79.3 0.95 +RAX C5 RU C9 36.88 0.77 +RAX C5 RU C10 66.56 0.58 +RAX C9 RU C10 36.43 0.76 loop_ _chem_comp_tor.comp_id @@ -416,7 +434,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RAX acedrg 300 "dictionary generator" -RAX acedrg_database 12 "data source" -RAX rdkit 2019.09.1 "Chemoinformatics tool" -RAX servalcat 0.4.88 'optimization tool' +RAX acedrg 311 'dictionary generator' +RAX 'acedrg_database' 12 'data source' +RAX rdkit 2019.09.1 'Chemoinformatics tool' +RAX servalcat 0.4.93 'optimization tool' +RAX metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RBN.cif b/r/RBN.cif index 1d00583d13..c37bc67c9f 100644 --- a/r/RBN.cif +++ b/r/RBN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RBN RBN "Benzeneruthenium(II) chloride" NON-POLYMER 14 8 . data_comp_RBN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,21 +20,21 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RBN RU1 RU1 RU RU 2.00 -10.054 9.577 -4.417 -RBN C1 C1 C CR16 0 -8.239 8.787 -5.283 -RBN CL1 CL1 CL CL -1 -10.009 11.989 -4.227 -RBN C2 C2 C CR16 0 -9.192 7.763 -5.206 -RBN CL2 CL2 CL CL -1 -12.313 9.662 -3.554 -RBN C3 C3 C CR16 0 -9.810 7.467 -3.988 -RBN C4 C4 C CR16 0 -9.477 8.202 -2.846 -RBN C5 C5 C CR16 0 -8.528 9.221 -2.923 -RBN C6 C6 C CR16 0 -7.910 9.517 -4.141 -RBN H1 H1 H H 0 -7.823 8.985 -6.106 -RBN H2 H2 H H 0 -9.416 7.269 -5.979 -RBN H3 H3 H H 0 -10.452 6.777 -3.937 -RBN H4 H4 H H 0 -9.892 8.005 -2.022 -RBN H5 H5 H H 0 -8.304 9.715 -2.150 -RBN H6 H6 H H 0 -7.268 10.208 -4.190 +RBN RU1 RU1 RU RU 2.00 -9.946 9.500 -4.438 +RBN C1 C1 C CR16 0 -8.208 8.530 -5.278 +RBN CL1 CL1 CL CL -1 -9.758 11.912 -4.470 +RBN C2 C2 C CR16 0 -9.214 7.575 -5.082 +RBN CL2 CL2 CL CL -1 -12.167 9.795 -3.526 +RBN C3 C3 C CR16 0 -9.808 7.426 -3.826 +RBN C4 C4 C CR16 0 -9.397 8.238 -2.765 +RBN C5 C5 C CR16 0 -8.394 9.189 -2.960 +RBN C6 C6 C CR16 0 -7.801 9.338 -4.217 +RBN H1 H1 H H 0 -7.808 8.629 -6.127 +RBN H2 H2 H H 0 -9.490 7.028 -5.801 +RBN H3 H3 H H 0 -10.486 6.783 -3.695 +RBN H4 H4 H H 0 -9.795 8.141 -1.915 +RBN H5 H5 H H 0 -8.119 9.736 -2.242 +RBN H6 H6 H H 0 -7.123 9.982 -4.346 loop_ _chem_comp_acedrg.comp_id @@ -66,14 +65,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RBN RU1 C2 SING n 2.17 0.02 2.17 0.02 -RBN RU1 C3 SING n 2.19 0.02 2.19 0.02 -RBN RU1 C4 SING n 2.18 0.02 2.18 0.02 -RBN RU1 C5 SING n 2.18 0.02 2.18 0.02 -RBN RU1 C6 SING n 2.18 0.02 2.18 0.02 -RBN RU1 C1 SING n 2.18 0.02 2.18 0.02 -RBN RU1 CL1 SING n 2.42 0.01 2.42 0.01 -RBN RU1 CL2 SING n 2.42 0.01 2.42 0.01 +RBN RU1 C2 SINGLE n 2.17 0.02 2.17 0.02 +RBN RU1 C3 SINGLE n 2.19 0.02 2.19 0.02 +RBN RU1 C4 SINGLE n 2.18 0.02 2.18 0.02 +RBN RU1 C5 SINGLE n 2.18 0.02 2.18 0.02 +RBN RU1 C6 SINGLE n 2.18 0.02 2.18 0.02 +RBN RU1 C1 SINGLE n 2.18 0.02 2.18 0.02 +RBN RU1 CL1 SINGLE n 2.42 0.01 2.42 0.01 +RBN RU1 CL2 SINGLE n 2.42 0.01 2.42 0.01 RBN C1 C2 DOUBLE y 1.371 0.0200 1.371 0.0200 RBN C1 C6 SINGLE y 1.371 0.0200 1.371 0.0200 RBN C2 C3 SINGLE y 1.371 0.0200 1.371 0.0200 @@ -112,34 +111,34 @@ RBN C6 C5 H5 120.000 1.50 RBN C1 C6 C5 120.000 1.50 RBN C1 C6 H6 120.000 1.50 RBN C5 C6 H6 120.000 1.50 -RBN C1 RU1 C2 37.998 0.468 -RBN C1 RU1 CL1 109.892 13.322 -RBN C1 RU1 CL2 156.806 8.565 -RBN C1 RU1 C3 68.55 0.563 -RBN C1 RU1 C4 80.819 0.812 -RBN C1 RU1 C5 68.201 0.745 -RBN C1 RU1 C6 37.798 0.583 -RBN C2 RU1 CL1 144.536 16.25 -RBN C2 RU1 CL2 127.307 16.257 -RBN C2 RU1 C3 37.818 0.556 -RBN C2 RU1 C4 68.199 0.696 -RBN C2 RU1 C5 80.596 0.794 -RBN C2 RU1 C6 68.367 0.653 -RBN CL1 RU1 CL2 87.441 1.276 -RBN CL1 RU1 C3 156.976 8.324 -RBN CL1 RU1 C4 128.034 16.149 -RBN CL1 RU1 C5 98.574 10.002 -RBN CL1 RU1 C6 90.887 3.704 -RBN CL2 RU1 C3 97.964 10.011 -RBN CL2 RU1 C4 91.337 4.152 -RBN CL2 RU1 C5 110.899 13.286 -RBN CL2 RU1 C6 145.416 16.139 -RBN C3 RU1 C4 37.89 0.593 -RBN C3 RU1 C5 68.231 0.709 -RBN C3 RU1 C6 81.026 0.779 -RBN C4 RU1 C5 37.624 0.493 -RBN C4 RU1 C6 68.267 0.62 -RBN C5 RU1 C6 37.838 0.551 +RBN C1 RU1 C2 38.0 0.47 +RBN C1 RU1 CL1 109.89 13.32 +RBN C1 RU1 CL2 156.81 8.56 +RBN C1 RU1 C3 68.55 0.56 +RBN C1 RU1 C4 80.82 0.81 +RBN C1 RU1 C5 68.2 0.74 +RBN C1 RU1 C6 37.8 0.58 +RBN C2 RU1 CL1 144.54 16.25 +RBN C2 RU1 CL2 127.31 16.26 +RBN C2 RU1 C3 37.82 0.56 +RBN C2 RU1 C4 68.2 0.7 +RBN C2 RU1 C5 80.6 0.79 +RBN C2 RU1 C6 68.37 0.65 +RBN CL1 RU1 CL2 87.44 1.28 +RBN CL1 RU1 C3 156.98 8.32 +RBN CL1 RU1 C4 128.03 16.15 +RBN CL1 RU1 C5 98.57 10.0 +RBN CL1 RU1 C6 90.89 3.7 +RBN CL2 RU1 C3 97.96 10.01 +RBN CL2 RU1 C4 91.34 4.15 +RBN CL2 RU1 C5 110.9 13.29 +RBN CL2 RU1 C6 145.42 16.14 +RBN C3 RU1 C4 37.89 0.59 +RBN C3 RU1 C5 68.23 0.71 +RBN C3 RU1 C6 81.03 0.78 +RBN C4 RU1 C5 37.62 0.49 +RBN C4 RU1 C6 68.27 0.62 +RBN C5 RU1 C6 37.84 0.55 loop_ _chem_comp_tor.comp_id @@ -151,18 +150,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RBN const_sp2_sp2_1 C6 C1 C2 C3 0.000 0.0 1 -RBN const_sp2_sp2_4 H1 C1 C2 H2 0.000 0.0 1 -RBN const_21 C2 C1 C6 C5 0.000 0.0 1 -RBN const_24 H1 C1 C6 H6 0.000 0.0 1 -RBN const_sp2_sp2_5 C1 C2 C3 C4 0.000 0.0 1 -RBN const_sp2_sp2_8 H2 C2 C3 H3 0.000 0.0 1 -RBN const_sp2_sp2_9 C2 C3 C4 C5 0.000 0.0 1 -RBN const_12 H3 C3 C4 H4 0.000 0.0 1 -RBN const_13 C3 C4 C5 C6 0.000 0.0 1 -RBN const_16 H4 C4 C5 H5 0.000 0.0 1 -RBN const_17 C4 C5 C6 C1 0.000 0.0 1 -RBN const_20 H5 C5 C6 H6 0.000 0.0 1 +RBN const_0 C6 C1 C2 C3 0.000 0.0 1 +RBN const_1 C2 C1 C6 C5 0.000 0.0 1 +RBN const_2 C1 C2 C3 C4 0.000 0.0 1 +RBN const_3 C2 C3 C4 C5 0.000 0.0 1 +RBN const_4 C3 C4 C5 C6 0.000 0.0 1 +RBN const_5 C4 C5 C6 C1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -199,14 +192,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RBN acedrg 289 "dictionary generator" -RBN acedrg_database 12 "data source" -RBN rdkit 2019.09.1 "Chemoinformatics tool" -RBN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RBN servalcat 0.4.62 'optimization tool' +RBN acedrg 311 'dictionary generator' +RBN 'acedrg_database' 12 'data source' +RBN rdkit 2019.09.1 'Chemoinformatics tool' +RBN servalcat 0.4.93 'optimization tool' +RBN metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RBU.cif b/r/RBU.cif index a742646793..fc98a3536d 100644 --- a/r/RBU.cif +++ b/r/RBU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RBU RBU "RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE" NON-POLYMER 49 29 . data_comp_RBU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,56 +20,56 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RBU RU RU RU RU 0.00 11.149 12.612 24.881 -RBU C1 C1 C CR16 0 9.616 14.050 26.321 -RBU C2 C2 C CR16 0 8.449 14.023 27.047 -RBU C3 C3 C CR16 0 7.290 13.667 26.405 -RBU C4 C4 C CR16 0 7.334 13.344 25.066 -RBU C5 C5 C CR6 0 8.548 13.387 24.398 -RBU N1 N1 N NRD6 0 9.696 13.722 25.020 -RBU N2 N2 N NRD6 0 9.208 11.878 22.637 -RBU N3 N3 N NRD6 0 12.319 13.742 24.112 -RBU N4 N4 N NRD6 0 12.652 12.834 26.849 -RBU N5 N5 N NRD5 0 10.310 11.158 25.492 -RBU N6 N6 N NR15 0 9.435 9.231 26.015 -RBU C6 C6 C CR6 0 8.643 13.056 22.954 -RBU C7 C7 C CR16 0 8.176 13.931 21.985 -RBU C8 C8 C CR16 0 8.287 13.584 20.656 -RBU C9 C9 C CR16 0 8.861 12.383 20.322 -RBU C10 C10 C CR16 0 9.305 11.567 21.336 -RBU C11 C11 C CR16 0 11.844 14.427 23.059 -RBU C12 C12 C CR16 0 11.940 15.792 22.931 -RBU C13 C13 C CR16 0 12.584 16.496 23.917 -RBU C14 C14 C CR16 0 13.101 15.819 25.002 -RBU C15 C15 C CR6 0 12.963 14.438 25.070 -RBU C16 C16 C CR6 0 13.508 13.654 26.214 -RBU C17 C17 C CR16 0 14.841 13.752 26.593 -RBU C18 C18 C CR16 0 15.295 13.003 27.659 -RBU C19 C19 C CR16 0 14.423 12.171 28.315 -RBU C20 C20 C CR16 0 13.120 12.119 27.881 -RBU C21 C21 C CR15 0 9.379 10.546 26.203 -RBU C22 C22 C CR15 0 10.449 8.997 25.146 -RBU C23 C23 C CR15 0 10.978 10.172 24.834 -RBU H1 H1 H H 0 10.411 14.291 26.764 -RBU H2 H2 H H 0 8.445 14.248 27.962 -RBU H3 H3 H H 0 6.472 13.643 26.874 -RBU H4 H4 H H 0 6.547 13.098 24.606 -RBU HN6 HN6 H H 0 8.917 8.630 26.381 -RBU H7 H7 H H 0 7.784 14.753 22.235 -RBU H8 H8 H H 0 7.973 14.167 19.984 -RBU H9 H9 H H 0 8.949 12.123 19.420 -RBU H10 H10 H H 0 9.700 10.740 21.108 -RBU H11 H11 H H 0 11.392 13.943 22.386 -RBU H12 H12 H H 0 11.576 16.233 22.181 -RBU H13 H13 H H 0 12.672 17.433 23.855 -RBU H14 H14 H H 0 13.550 16.288 25.687 -RBU H17 H17 H H 0 15.427 14.331 26.132 -RBU H18 H18 H H 0 16.196 13.061 27.932 -RBU H19 H19 H H 0 14.709 11.647 29.045 -RBU H20 H20 H H 0 12.518 11.547 28.331 -RBU H21 H21 H H 0 8.762 10.974 26.762 -RBU H22 H22 H H 0 10.721 8.162 24.830 -RBU H23 H23 H H 0 11.697 10.307 24.249 +RBU RU RU RU RU 0.00 11.349 12.293 24.505 +RBU C1 C1 C CR16 0 9.621 13.622 26.546 +RBU C2 C2 C CR16 0 8.552 14.227 27.158 +RBU C3 C3 C CR16 0 7.427 14.466 26.413 +RBU C4 C4 C CR16 0 7.401 14.099 25.084 +RBU C5 C5 C CR6 0 8.523 13.480 24.518 +RBU N1 N1 N NRD6 1 9.631 13.250 25.258 +RBU N2 N2 N NRD6 0 9.720 12.383 22.734 +RBU N3 N3 N NRD6 1 12.281 14.185 24.099 +RBU N4 N4 N NRD6 0 12.890 12.582 26.135 +RBU N5 N5 N NRD5 1 10.492 10.411 25.032 +RBU N6 N6 N NR15 0 9.533 8.820 26.166 +RBU C6 C6 C CR6 0 8.597 13.045 23.084 +RBU C7 C7 C CR16 0 7.599 13.307 22.138 +RBU C8 C8 C CR16 0 7.763 12.869 20.840 +RBU C9 C9 C CR16 0 8.903 12.192 20.495 +RBU C10 C10 C CR16 0 9.848 11.971 21.466 +RBU C11 C11 C CR16 0 11.972 14.928 23.026 +RBU C12 C12 C CR16 0 12.537 16.149 22.755 +RBU C13 C13 C CR16 0 13.471 16.641 23.628 +RBU C14 C14 C CR16 0 13.814 15.904 24.742 +RBU C15 C15 C CR6 0 13.197 14.668 24.966 +RBU C16 C16 C CR6 0 13.502 13.785 26.140 +RBU C17 C17 C CR16 0 14.340 14.157 27.196 +RBU C18 C18 C CR16 0 14.554 13.275 28.235 +RBU C19 C19 C CR16 0 13.936 12.052 28.220 +RBU C20 C20 C CR16 0 13.120 11.748 27.158 +RBU C21 C21 C CR15 0 10.047 10.045 26.221 +RBU C22 C22 C CR15 0 9.661 8.392 24.885 +RBU C23 C23 C CR15 0 10.246 9.365 24.201 +RBU H1 H1 H H 0 10.397 13.456 27.058 +RBU H2 H2 H H 0 8.591 14.471 28.068 +RBU H3 H3 H H 0 6.675 14.880 26.805 +RBU H4 H4 H H 0 6.630 14.258 24.571 +RBU HN6 HN6 H H 0 9.180 8.373 26.829 +RBU H7 H7 H H 0 6.818 13.772 22.378 +RBU H8 H8 H H 0 7.095 13.037 20.196 +RBU H9 H9 H H 0 9.036 11.884 19.613 +RBU H10 H10 H H 0 10.634 11.504 21.231 +RBU H11 H11 H H 0 11.329 14.589 22.425 +RBU H12 H12 H H 0 12.288 16.636 21.987 +RBU H13 H13 H H 0 13.878 17.477 23.470 +RBU H14 H14 H H 0 14.455 16.239 25.344 +RBU H17 H17 H H 0 14.763 14.997 27.204 +RBU H18 H18 H H 0 15.121 13.513 28.950 +RBU H19 H19 H H 0 14.067 11.433 28.920 +RBU H20 H20 H H 0 12.693 10.906 27.146 +RBU H21 H21 H H 0 10.084 10.570 26.995 +RBU H22 H22 H H 0 9.387 7.565 24.552 +RBU H23 H23 H H 0 10.456 9.340 23.289 loop_ _chem_comp_tree.comp_id @@ -198,9 +197,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RBU RU N1 SING n 1.74 0.04 1.74 0.04 -RBU RU N3 SING n 1.74 0.04 1.74 0.04 -RBU RU N5 SING n 1.74 0.04 1.74 0.04 +RBU RU N1 SINGLE n 2.09 0.09 2.09 0.09 +RBU RU N3 SINGLE n 2.09 0.09 2.09 0.09 +RBU RU N5 SINGLE n 2.09 0.09 2.09 0.09 RBU C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 RBU C1 N1 SINGLE y 1.341 0.0174 1.341 0.0174 RBU C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 @@ -260,86 +259,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RBU C2 C1 N1 123.665 1.50 -RBU C2 C1 H1 118.470 1.50 -RBU N1 C1 H1 117.868 1.86 -RBU C1 C2 C3 118.494 1.50 -RBU C1 C2 H2 120.683 1.50 -RBU C3 C2 H2 120.818 1.50 -RBU C2 C3 C4 119.277 1.50 -RBU C2 C3 H3 120.455 1.50 -RBU C4 C3 H3 120.268 1.50 -RBU C3 C4 C5 119.060 1.50 -RBU C3 C4 H4 120.573 1.50 -RBU C5 C4 H4 120.367 1.50 -RBU C4 C5 N1 122.085 1.50 -RBU C4 C5 C6 121.334 1.50 -RBU N1 C5 C6 116.581 1.50 -RBU C1 N1 C5 117.421 1.50 -RBU C6 N2 C10 117.421 1.50 -RBU C11 N3 C15 117.421 1.50 -RBU C16 N4 C20 117.421 1.50 -RBU C21 N5 C23 106.078 3.00 -RBU C21 N6 C22 107.101 3.00 -RBU C21 N6 HN6 126.542 3.00 -RBU C22 N6 HN6 126.357 3.00 -RBU C5 C6 N2 116.581 1.50 -RBU C5 C6 C7 121.334 1.50 -RBU N2 C6 C7 122.085 1.50 -RBU C6 C7 C8 119.060 1.50 -RBU C6 C7 H7 120.367 1.50 -RBU C8 C7 H7 120.573 1.50 -RBU C7 C8 C9 119.277 1.50 -RBU C7 C8 H8 120.268 1.50 -RBU C9 C8 H8 120.455 1.50 -RBU C8 C9 C10 118.494 1.50 -RBU C8 C9 H9 120.818 1.50 -RBU C10 C9 H9 120.683 1.50 -RBU N2 C10 C9 123.665 1.50 -RBU N2 C10 H10 117.868 1.86 -RBU C9 C10 H10 118.470 1.50 -RBU N3 C11 C12 123.665 1.50 -RBU N3 C11 H11 117.868 1.86 -RBU C12 C11 H11 118.470 1.50 -RBU C11 C12 C13 118.494 1.50 -RBU C11 C12 H12 120.683 1.50 -RBU C13 C12 H12 120.818 1.50 -RBU C12 C13 C14 119.277 1.50 -RBU C12 C13 H13 120.455 1.50 -RBU C14 C13 H13 120.268 1.50 -RBU C13 C14 C15 119.060 1.50 -RBU C13 C14 H14 120.573 1.50 -RBU C15 C14 H14 120.367 1.50 -RBU N3 C15 C14 122.085 1.50 -RBU N3 C15 C16 116.581 1.50 -RBU C14 C15 C16 121.334 1.50 -RBU N4 C16 C15 116.581 1.50 -RBU N4 C16 C17 122.085 1.50 -RBU C15 C16 C17 121.334 1.50 -RBU C16 C17 C18 119.060 1.50 -RBU C16 C17 H17 120.367 1.50 -RBU C18 C17 H17 120.573 1.50 -RBU C17 C18 C19 119.277 1.50 -RBU C17 C18 H18 120.268 1.50 -RBU C19 C18 H18 120.455 1.50 -RBU C18 C19 C20 118.494 1.50 -RBU C18 C19 H19 120.818 1.50 -RBU C20 C19 H19 120.683 1.50 -RBU N4 C20 C19 123.665 1.50 -RBU N4 C20 H20 117.868 1.86 -RBU C19 C20 H20 118.470 1.50 -RBU N5 C21 N6 110.346 3.00 -RBU N5 C21 H21 125.176 3.00 -RBU N6 C21 H21 124.478 2.88 -RBU N6 C22 C23 107.250 3.00 -RBU N6 C22 H22 126.153 1.66 -RBU C23 C22 H22 126.597 3.00 -RBU N5 C23 C22 109.226 3.00 -RBU N5 C23 H23 125.163 2.79 -RBU C22 C23 H23 125.612 1.50 -RBU N1 RU N3 90.0 5.0 -RBU N1 RU N5 90.0 5.0 -RBU N3 RU N5 180.0 5.0 +RBU RU N1 C1 121.2895 5.0 +RBU RU N1 C5 121.2895 5.0 +RBU RU N3 C11 121.2895 5.0 +RBU RU N3 C15 121.2895 5.0 +RBU RU N5 C21 126.9610 5.0 +RBU RU N5 C23 126.9610 5.0 +RBU C2 C1 N1 123.665 1.50 +RBU C2 C1 H1 118.470 1.50 +RBU N1 C1 H1 117.868 1.86 +RBU C1 C2 C3 118.494 1.50 +RBU C1 C2 H2 120.683 1.50 +RBU C3 C2 H2 120.818 1.50 +RBU C2 C3 C4 119.277 1.50 +RBU C2 C3 H3 120.455 1.50 +RBU C4 C3 H3 120.268 1.50 +RBU C3 C4 C5 119.060 1.50 +RBU C3 C4 H4 120.573 1.50 +RBU C5 C4 H4 120.367 1.50 +RBU C4 C5 N1 122.085 1.50 +RBU C4 C5 C6 121.334 1.50 +RBU N1 C5 C6 116.581 1.50 +RBU C1 N1 C5 117.421 1.50 +RBU C6 N2 C10 117.421 1.50 +RBU C11 N3 C15 117.421 1.50 +RBU C16 N4 C20 117.421 1.50 +RBU C21 N5 C23 106.078 3.00 +RBU C21 N6 C22 107.101 3.00 +RBU C21 N6 HN6 126.542 3.00 +RBU C22 N6 HN6 126.357 3.00 +RBU C5 C6 N2 116.581 1.50 +RBU C5 C6 C7 121.334 1.50 +RBU N2 C6 C7 122.085 1.50 +RBU C6 C7 C8 119.060 1.50 +RBU C6 C7 H7 120.367 1.50 +RBU C8 C7 H7 120.573 1.50 +RBU C7 C8 C9 119.277 1.50 +RBU C7 C8 H8 120.268 1.50 +RBU C9 C8 H8 120.455 1.50 +RBU C8 C9 C10 118.494 1.50 +RBU C8 C9 H9 120.818 1.50 +RBU C10 C9 H9 120.683 1.50 +RBU N2 C10 C9 123.665 1.50 +RBU N2 C10 H10 117.868 1.86 +RBU C9 C10 H10 118.470 1.50 +RBU N3 C11 C12 123.665 1.50 +RBU N3 C11 H11 117.868 1.86 +RBU C12 C11 H11 118.470 1.50 +RBU C11 C12 C13 118.494 1.50 +RBU C11 C12 H12 120.683 1.50 +RBU C13 C12 H12 120.818 1.50 +RBU C12 C13 C14 119.277 1.50 +RBU C12 C13 H13 120.455 1.50 +RBU C14 C13 H13 120.268 1.50 +RBU C13 C14 C15 119.060 1.50 +RBU C13 C14 H14 120.573 1.50 +RBU C15 C14 H14 120.367 1.50 +RBU N3 C15 C14 122.085 1.50 +RBU N3 C15 C16 116.581 1.50 +RBU C14 C15 C16 121.334 1.50 +RBU N4 C16 C15 116.581 1.50 +RBU N4 C16 C17 122.085 1.50 +RBU C15 C16 C17 121.334 1.50 +RBU C16 C17 C18 119.060 1.50 +RBU C16 C17 H17 120.367 1.50 +RBU C18 C17 H17 120.573 1.50 +RBU C17 C18 C19 119.277 1.50 +RBU C17 C18 H18 120.268 1.50 +RBU C19 C18 H18 120.455 1.50 +RBU C18 C19 C20 118.494 1.50 +RBU C18 C19 H19 120.818 1.50 +RBU C20 C19 H19 120.683 1.50 +RBU N4 C20 C19 123.665 1.50 +RBU N4 C20 H20 117.868 1.86 +RBU C19 C20 H20 118.470 1.50 +RBU N5 C21 N6 110.346 3.00 +RBU N5 C21 H21 125.176 3.00 +RBU N6 C21 H21 124.478 2.88 +RBU N6 C22 C23 107.250 3.00 +RBU N6 C22 H22 126.153 1.66 +RBU C23 C22 H22 126.597 3.00 +RBU N5 C23 C22 109.226 3.00 +RBU N5 C23 H23 125.163 2.79 +RBU C22 C23 H23 125.612 1.50 +RBU N1 RU N3 90.0 5.0 +RBU N1 RU N5 90.0 5.0 +RBU N3 RU N5 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -351,64 +356,55 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RBU const_55 N1 C1 C2 C3 0.000 0.0 1 -RBU const_58 H1 C1 C2 H2 0.000 0.0 1 -RBU const_87 C2 C1 N1 C5 0.000 0.0 1 -RBU const_75 N5 C21 N6 C22 0.000 0.0 1 -RBU const_78 H21 C21 N6 HN6 0.000 0.0 1 -RBU const_79 C23 C22 N6 C21 0.000 0.0 1 -RBU const_82 H22 C22 N6 HN6 0.000 0.0 1 -RBU const_sp2_sp2_3 N2 C6 C7 C8 0.000 0.0 1 -RBU const_sp2_sp2_6 C5 C6 C7 H7 0.000 0.0 1 -RBU const_sp2_sp2_7 C6 C7 C8 C9 0.000 0.0 1 -RBU const_10 H7 C7 C8 H8 0.000 0.0 1 -RBU const_11 C7 C8 C9 C10 0.000 0.0 1 -RBU const_14 H8 C8 C9 H9 0.000 0.0 1 -RBU const_15 N2 C10 C9 C8 0.000 0.0 1 -RBU const_18 H10 C10 C9 H9 0.000 0.0 1 -RBU const_21 N3 C11 C12 C13 0.000 0.0 1 -RBU const_24 H11 C11 C12 H12 0.000 0.0 1 -RBU const_25 C11 C12 C13 C14 0.000 0.0 1 -RBU const_28 H12 C12 C13 H13 0.000 0.0 1 -RBU const_29 C12 C13 C14 C15 0.000 0.0 1 -RBU const_32 H13 C13 C14 H14 0.000 0.0 1 -RBU const_33 C13 C14 C15 N3 0.000 0.0 1 -RBU const_36 H14 C14 C15 C16 0.000 0.0 1 -RBU const_59 C1 C2 C3 C4 0.000 0.0 1 -RBU const_62 H2 C2 C3 H3 0.000 0.0 1 -RBU sp2_sp2_101 C14 C15 C16 C17 180.000 5.0 2 -RBU sp2_sp2_104 N3 C15 C16 N4 180.000 5.0 2 -RBU const_39 N4 C16 C17 C18 0.000 0.0 1 -RBU const_42 C15 C16 C17 H17 0.000 0.0 1 -RBU const_43 C16 C17 C18 C19 0.000 0.0 1 -RBU const_46 H17 C17 C18 H18 0.000 0.0 1 -RBU const_47 C17 C18 C19 C20 0.000 0.0 1 -RBU const_50 H18 C18 C19 H19 0.000 0.0 1 -RBU const_51 C18 C19 C20 N4 0.000 0.0 1 -RBU const_54 H19 C19 C20 H20 0.000 0.0 1 -RBU const_83 N6 C22 C23 N5 0.000 0.0 1 -RBU const_86 H22 C22 C23 H23 0.000 0.0 1 -RBU const_63 C2 C3 C4 C5 0.000 0.0 1 -RBU const_66 H3 C3 C4 H4 0.000 0.0 1 -RBU const_67 C3 C4 C5 N1 0.000 0.0 1 -RBU const_70 H4 C4 C5 C6 0.000 0.0 1 -RBU sp2_sp2_89 C4 C5 C6 C7 180.000 5.0 2 -RBU sp2_sp2_92 N1 C5 C6 N2 180.000 5.0 2 -RBU const_71 C4 C5 N1 C1 0.000 0.0 1 -RBU const_sp2_sp2_1 C7 C6 N2 C10 0.000 0.0 1 -RBU const_93 C9 C10 N2 C6 0.000 0.0 1 -RBU const_19 C12 C11 N3 C15 0.000 0.0 1 -RBU const_95 C14 C15 N3 C11 0.000 0.0 1 -RBU const_37 C17 C16 N4 C20 0.000 0.0 1 -RBU const_97 C19 C20 N4 C16 0.000 0.0 1 -RBU const_73 N6 C21 N5 C23 0.000 0.0 1 -RBU const_99 C22 C23 N5 C21 0.000 0.0 1 +RBU const_0 N1 C1 C2 C3 0.000 0.0 1 +RBU const_1 C2 C1 N1 C5 0.000 0.0 1 +RBU const_2 N5 C21 N6 C22 0.000 0.0 1 +RBU const_3 C23 C22 N6 C21 0.000 0.0 1 +RBU const_4 C5 C6 C7 C8 180.000 0.0 1 +RBU const_5 C6 C7 C8 C9 0.000 0.0 1 +RBU const_6 C7 C8 C9 C10 0.000 0.0 1 +RBU const_7 N2 C10 C9 C8 0.000 0.0 1 +RBU const_8 N3 C11 C12 C13 0.000 0.0 1 +RBU const_9 C11 C12 C13 C14 0.000 0.0 1 +RBU const_10 C12 C13 C14 C15 0.000 0.0 1 +RBU const_11 C13 C14 C15 N3 0.000 0.0 1 +RBU const_12 C1 C2 C3 C4 0.000 0.0 1 +RBU sp2_sp2_1 N3 C15 C16 N4 180.000 5.0 2 +RBU const_13 N4 C16 C17 C18 0.000 0.0 1 +RBU const_14 C16 C17 C18 C19 0.000 0.0 1 +RBU const_15 C17 C18 C19 C20 0.000 0.0 1 +RBU const_16 C18 C19 C20 N4 0.000 0.0 1 +RBU const_17 N6 C22 C23 N5 0.000 0.0 1 +RBU const_18 C2 C3 C4 C5 0.000 0.0 1 +RBU const_19 C3 C4 C5 N1 0.000 0.0 1 +RBU sp2_sp2_2 C4 C5 C6 N2 0.000 5.0 2 +RBU const_20 C4 C5 N1 C1 0.000 0.0 1 +RBU const_21 C5 C6 N2 C10 180.000 0.0 1 +RBU const_22 C9 C10 N2 C6 0.000 0.0 1 +RBU const_23 C12 C11 N3 C15 0.000 0.0 1 +RBU const_24 C14 C15 N3 C11 0.000 0.0 1 +RBU const_25 C15 C16 N4 C20 180.000 0.0 1 +RBU const_26 C19 C20 N4 C16 0.000 0.0 1 +RBU const_27 N6 C21 N5 C23 0.000 0.0 1 +RBU const_28 C22 C23 N5 C21 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RBU plan-6 RU 0.060 +RBU plan-6 N1 0.060 +RBU plan-6 C1 0.060 +RBU plan-6 C5 0.060 +RBU plan-7 RU 0.060 +RBU plan-7 N3 0.060 +RBU plan-7 C11 0.060 +RBU plan-7 C15 0.060 +RBU plan-8 RU 0.060 +RBU plan-8 N5 0.060 +RBU plan-8 C21 0.060 +RBU plan-8 C23 0.060 RBU plan-1 C1 0.020 RBU plan-1 C2 0.020 RBU plan-1 C3 0.020 @@ -503,14 +499,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RBU acedrg 290 "dictionary generator" -RBU acedrg_database 12 "data source" -RBU rdkit 2019.09.1 "Chemoinformatics tool" -RBU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RBU servalcat 0.4.62 'optimization tool' +RBU acedrg 311 'dictionary generator' +RBU 'acedrg_database' 12 'data source' +RBU rdkit 2019.09.1 'Chemoinformatics tool' +RBU servalcat 0.4.93 'optimization tool' +RBU metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RCS.cif b/r/RCS.cif new file mode 100644 index 0000000000..4bc4f709e8 --- /dev/null +++ b/r/RCS.cif @@ -0,0 +1,354 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RCS RCS "triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I)" NON-POLYMER 38 25 . + +data_comp_RCS +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RCS RE1 RE1 RE RE 7.00 35.159 -5.491 5.927 +RCS S1 S1 S S3 0 31.444 -0.259 14.194 +RCS C1 C1 C CR15 0 33.671 -5.410 7.676 +RCS O1 O1 O O 0 33.760 -5.270 3.137 +RCS C2 C2 C CR5 -1 34.976 -5.470 8.220 +RCS O2 O2 O O 0 37.806 -6.359 4.501 +RCS C3 C3 C CR15 0 35.544 -6.705 7.839 +RCS O3 O3 O O 0 36.051 -2.502 5.680 +RCS C4 C4 C CR15 0 33.433 -6.609 6.962 +RCS C5 C5 C CR15 0 34.596 -7.413 7.060 +RCS C6 C6 C C -2 34.305 -5.356 4.225 +RCS C7 C7 C C -2 36.774 -6.021 5.056 +RCS C8 C8 C C -2 35.703 -3.666 5.781 +RCS C9 C9 C C 0 35.696 -4.470 9.050 +RCS N1 N1 N NH1 0 35.041 -3.343 9.370 +RCS C10 C10 C CH2 0 35.583 -2.324 10.268 +RCS O4 O4 O O 0 36.847 -4.735 9.412 +RCS C11 C11 C CR6 0 34.552 -1.796 11.238 +RCS N2 N2 N N32 0 32.193 0.064 15.572 +RCS O5 O5 O O 0 30.538 -1.329 14.453 +RCS C12 C12 C CR16 0 34.132 -0.473 11.195 +RCS O6 O6 O O 0 30.921 0.974 13.704 +RCS C13 C13 C CR16 0 33.190 0.006 12.086 +RCS C14 C14 C CR6 0 32.650 -0.849 13.038 +RCS C15 C15 C CR16 0 33.063 -2.172 13.098 +RCS C16 C16 C CR16 0 34.006 -2.634 12.200 +RCS H13 H13 H H 0 33.062 -4.698 7.774 +RCS H10 H10 H H 0 36.409 -7.004 8.066 +RCS H12 H12 H H 0 32.644 -6.831 6.499 +RCS H11 H11 H H 0 34.717 -8.265 6.678 +RCS H1 H1 H H 0 34.256 -3.195 9.023 +RCS H2 H2 H H 0 35.935 -1.583 9.729 +RCS H3 H3 H H 0 36.330 -2.700 10.781 +RCS H4 H4 H H 0 31.659 0.299 16.204 +RCS H5 H5 H H 0 32.900 0.543 15.473 +RCS H6 H6 H H 0 34.493 0.111 10.548 +RCS H7 H7 H H 0 32.916 0.900 12.044 +RCS H8 H8 H H 0 32.702 -2.750 13.741 +RCS H9 H9 H H 0 34.281 -3.536 12.242 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RCS S1 S(C[6a]C[6a]2)(NHH)(O)2 +RCS C1 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RCS O1 O(C) +RCS C2 C[5a](C[5a]C[5a]H)2(CNO){2|H<1>} +RCS O2 O(C) +RCS C3 C[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>} +RCS O3 O(C) +RCS C4 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +RCS C5 C[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>} +RCS C6 C(O) +RCS C7 C(O) +RCS C8 C(O) +RCS C9 C(C[5a]C[5a]2)(NCH)(O) +RCS N1 N(CC[6a]HH)(CC[5a]O)(H) +RCS C10 C(C[6a]C[6a]2)(NCH)(H)2 +RCS O4 O(CC[5a]N) +RCS C11 C[6a](C[6a]C[6a]H)2(CHHN){1|C<3>,2|H<1>} +RCS N2 N(SC[6a]OO)(H)2 +RCS O5 O(SC[6a]NO) +RCS C12 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +RCS O6 O(SC[6a]NO) +RCS C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +RCS C14 C[6a](C[6a]C[6a]H)2(SNOO){1|C<3>,2|H<1>} +RCS C15 C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>} +RCS C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>} +RCS H13 H(C[5a]C[5a]2) +RCS H10 H(C[5a]C[5a]2) +RCS H12 H(C[5a]C[5a]2) +RCS H11 H(C[5a]C[5a]2) +RCS H1 H(NCC) +RCS H2 H(CC[6a]HN) +RCS H3 H(CC[6a]HN) +RCS H4 H(NHS) +RCS H5 H(NHS) +RCS H6 H(C[6a]C[6a]2) +RCS H7 H(C[6a]C[6a]2) +RCS H8 H(C[6a]C[6a]2) +RCS H9 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RCS RE1 C1 SINGLE n 2.31 0.02 2.31 0.02 +RCS RE1 C6 SINGLE n 1.91 0.02 1.91 0.02 +RCS RE1 C7 SINGLE n 1.91 0.02 1.91 0.02 +RCS C2 RE1 SINGLE n 2.31 0.02 2.31 0.02 +RCS C3 RE1 SINGLE n 2.31 0.02 2.31 0.02 +RCS C4 RE1 SINGLE n 2.31 0.02 2.31 0.02 +RCS C5 RE1 SINGLE n 2.31 0.02 2.31 0.02 +RCS C8 RE1 SINGLE n 1.91 0.02 1.91 0.02 +RCS S1 N2 SINGLE n 1.602 0.0108 1.602 0.0108 +RCS S1 O5 DOUBLE n 1.426 0.0100 1.426 0.0100 +RCS S1 O6 DOUBLE n 1.426 0.0100 1.426 0.0100 +RCS S1 C14 SINGLE n 1.767 0.0100 1.767 0.0100 +RCS C1 C2 SINGLE y 1.391 0.0160 1.391 0.0160 +RCS C1 C4 DOUBLE y 1.404 0.0200 1.404 0.0200 +RCS O1 C6 DOUBLE n 1.220 0.0200 1.220 0.0200 +RCS C2 C3 SINGLE y 1.391 0.0160 1.391 0.0160 +RCS C2 C9 SINGLE n 1.474 0.0126 1.474 0.0126 +RCS O2 C7 DOUBLE n 1.220 0.0200 1.220 0.0200 +RCS C3 C5 DOUBLE y 1.404 0.0200 1.404 0.0200 +RCS O3 C8 DOUBLE n 1.220 0.0200 1.220 0.0200 +RCS C4 C5 SINGLE y 1.411 0.0182 1.411 0.0182 +RCS C9 N1 SINGLE n 1.333 0.0100 1.333 0.0100 +RCS C9 O4 DOUBLE n 1.232 0.0107 1.232 0.0107 +RCS N1 C10 SINGLE n 1.457 0.0100 1.457 0.0100 +RCS C10 C11 SINGLE n 1.509 0.0100 1.509 0.0100 +RCS C11 C12 DOUBLE y 1.387 0.0107 1.387 0.0107 +RCS C11 C16 SINGLE y 1.387 0.0107 1.387 0.0107 +RCS C12 C13 SINGLE y 1.382 0.0100 1.382 0.0100 +RCS C13 C14 DOUBLE y 1.387 0.0100 1.387 0.0100 +RCS C14 C15 SINGLE y 1.387 0.0100 1.387 0.0100 +RCS C15 C16 DOUBLE y 1.382 0.0100 1.382 0.0100 +RCS C1 H13 SINGLE n 1.085 0.0150 0.943 0.0157 +RCS C3 H10 SINGLE n 1.085 0.0150 0.943 0.0157 +RCS C4 H12 SINGLE n 1.085 0.0150 0.941 0.0156 +RCS C5 H11 SINGLE n 1.085 0.0150 0.941 0.0156 +RCS N1 H1 SINGLE n 1.013 0.0120 0.874 0.0194 +RCS C10 H2 SINGLE n 1.092 0.0100 0.981 0.0141 +RCS C10 H3 SINGLE n 1.092 0.0100 0.981 0.0141 +RCS N2 H4 SINGLE n 1.018 0.0520 0.860 0.0200 +RCS N2 H5 SINGLE n 1.018 0.0520 0.860 0.0200 +RCS C12 H6 SINGLE n 1.085 0.0150 0.944 0.0143 +RCS C13 H7 SINGLE n 1.085 0.0150 0.937 0.0168 +RCS C15 H8 SINGLE n 1.085 0.0150 0.937 0.0168 +RCS C16 H9 SINGLE n 1.085 0.0150 0.944 0.0143 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RCS RE1 C6 O1 180.00 5.0 +RCS RE1 C7 O2 180.00 5.0 +RCS RE1 C8 O3 180.00 5.0 +RCS N2 S1 O5 107.150 1.50 +RCS N2 S1 O6 107.150 1.50 +RCS N2 S1 C14 108.409 1.50 +RCS O5 S1 O6 119.006 1.50 +RCS O5 S1 C14 107.403 1.50 +RCS O6 S1 C14 107.403 1.50 +RCS C2 C1 C4 108.153 1.50 +RCS C2 C1 H13 125.505 3.00 +RCS C4 C1 H13 126.343 2.30 +RCS C1 C2 C3 107.682 2.33 +RCS C1 C2 C9 126.159 3.00 +RCS C3 C2 C9 126.159 3.00 +RCS C2 C3 C5 108.153 1.50 +RCS C2 C3 H10 125.505 3.00 +RCS C5 C3 H10 126.343 2.30 +RCS C1 C4 C5 108.006 1.50 +RCS C1 C4 H12 125.997 2.30 +RCS C5 C4 H12 125.997 2.30 +RCS C3 C5 C4 108.006 1.50 +RCS C3 C5 H11 125.997 2.30 +RCS C4 C5 H11 125.997 2.30 +RCS C2 C9 N1 115.430 1.50 +RCS C2 C9 O4 121.060 3.00 +RCS N1 C9 O4 123.510 1.64 +RCS C9 N1 C10 121.729 1.50 +RCS C9 N1 H1 119.175 1.50 +RCS C10 N1 H1 119.097 1.50 +RCS N1 C10 C11 113.617 3.00 +RCS N1 C10 H2 108.962 1.50 +RCS N1 C10 H3 108.962 1.50 +RCS C11 C10 H2 109.042 1.50 +RCS C11 C10 H3 109.042 1.50 +RCS H2 C10 H3 107.905 1.50 +RCS C10 C11 C12 120.696 1.67 +RCS C10 C11 C16 120.696 1.67 +RCS C12 C11 C16 118.608 1.50 +RCS S1 N2 H4 113.417 3.00 +RCS S1 N2 H5 113.417 3.00 +RCS H4 N2 H5 116.246 3.00 +RCS C11 C12 C13 120.922 1.50 +RCS C11 C12 H6 119.675 1.50 +RCS C13 C12 H6 119.403 1.50 +RCS C12 C13 C14 119.490 1.50 +RCS C12 C13 H7 120.313 1.50 +RCS C14 C13 H7 120.196 1.50 +RCS S1 C14 C13 119.716 1.50 +RCS S1 C14 C15 119.712 1.50 +RCS C13 C14 C15 120.568 1.50 +RCS C14 C15 C16 119.490 1.50 +RCS C14 C15 H8 120.196 1.50 +RCS C16 C15 H8 120.313 1.50 +RCS C11 C16 C15 120.922 1.50 +RCS C11 C16 H9 119.675 1.50 +RCS C15 C16 H9 119.403 1.50 +RCS C1 RE1 C6 112.46 11.21 +RCS C1 RE1 C7 151.1 6.19 +RCS C1 RE1 C2 36.02 0.49 +RCS C1 RE1 C3 59.95 0.49 +RCS C1 RE1 C4 35.92 0.5 +RCS C1 RE1 C5 59.96 0.46 +RCS C1 RE1 C8 103.98 8.47 +RCS C6 RE1 C7 89.57 1.38 +RCS C6 RE1 C2 144.99 10.93 +RCS C6 RE1 C3 144.99 10.93 +RCS C6 RE1 C4 96.5 2.68 +RCS C6 RE1 C5 112.46 11.21 +RCS C6 RE1 C8 89.57 1.38 +RCS C7 RE1 C2 123.24 12.88 +RCS C7 RE1 C3 98.46 5.03 +RCS C7 RE1 C4 134.81 13.09 +RCS C7 RE1 C5 103.98 8.47 +RCS C7 RE1 C8 89.48 1.38 +RCS C2 RE1 C3 35.91 0.5 +RCS C2 RE1 C4 59.88 0.51 +RCS C2 RE1 C5 59.95 0.49 +RCS C2 RE1 C8 98.46 5.03 +RCS C3 RE1 C4 59.88 0.51 +RCS C3 RE1 C5 36.02 0.49 +RCS C3 RE1 C8 123.24 12.88 +RCS C4 RE1 C5 35.92 0.5 +RCS C4 RE1 C8 134.81 13.09 +RCS C5 RE1 C8 151.1 6.19 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RCS sp3_sp3_1 H4 N2 S1 O5 -60.000 10.0 3 +RCS sp2_sp3_1 C13 C14 S1 N2 30.000 20.0 6 +RCS sp2_sp2_1 O4 C9 N1 C10 0.000 5.0 2 +RCS sp2_sp3_2 C9 N1 C10 C11 120.000 20.0 6 +RCS sp2_sp3_3 C12 C11 C10 N1 -90.000 20.0 6 +RCS const_0 C10 C11 C12 C13 180.000 0.0 1 +RCS const_1 C10 C11 C16 C15 180.000 0.0 1 +RCS const_2 C11 C12 C13 C14 0.000 0.0 1 +RCS const_3 C4 C1 C2 C9 180.000 0.0 1 +RCS const_4 C2 C1 C4 C5 0.000 0.0 1 +RCS const_5 C12 C13 C14 S1 180.000 0.0 1 +RCS const_6 S1 C14 C15 C16 180.000 0.0 1 +RCS const_7 C14 C15 C16 C11 0.000 0.0 1 +RCS sp2_sp2_2 C1 C2 C9 N1 180.000 5.0 2 +RCS const_8 C9 C2 C3 C5 180.000 0.0 1 +RCS const_9 C2 C3 C5 C4 0.000 0.0 1 +RCS const_10 C1 C4 C5 C3 0.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +RCS chir_1 S1 O5 O6 N2 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RCS plan-1 C10 0.020 +RCS plan-1 C11 0.020 +RCS plan-1 C12 0.020 +RCS plan-1 C13 0.020 +RCS plan-1 C14 0.020 +RCS plan-1 C15 0.020 +RCS plan-1 C16 0.020 +RCS plan-1 H6 0.020 +RCS plan-1 H7 0.020 +RCS plan-1 H8 0.020 +RCS plan-1 H9 0.020 +RCS plan-1 S1 0.020 +RCS plan-2 C1 0.020 +RCS plan-2 C2 0.020 +RCS plan-2 C3 0.020 +RCS plan-2 C4 0.020 +RCS plan-2 C5 0.020 +RCS plan-2 C9 0.020 +RCS plan-2 H10 0.020 +RCS plan-2 H11 0.020 +RCS plan-2 H12 0.020 +RCS plan-2 H13 0.020 +RCS plan-3 C2 0.020 +RCS plan-3 C9 0.020 +RCS plan-3 N1 0.020 +RCS plan-3 O4 0.020 +RCS plan-4 C10 0.020 +RCS plan-4 C9 0.020 +RCS plan-4 H1 0.020 +RCS plan-4 N1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RCS ring-1 C11 YES +RCS ring-1 C12 YES +RCS ring-1 C13 YES +RCS ring-1 C14 YES +RCS ring-1 C15 YES +RCS ring-1 C16 YES +RCS ring-2 C1 YES +RCS ring-2 C2 YES +RCS ring-2 C3 YES +RCS ring-2 C4 YES +RCS ring-2 C5 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RCS acedrg 311 'dictionary generator' +RCS 'acedrg_database' 12 'data source' +RCS rdkit 2019.09.1 'Chemoinformatics tool' +RCS servalcat 0.4.93 'optimization tool' +RCS metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RCZ.cif b/r/RCZ.cif index 7ff4fadb36..a4984c3c70 100644 --- a/r/RCZ.cif +++ b/r/RCZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RCZ RCZ "Ru(TAP)2(Cl-dppz) complex" NON-POLYMER 72 51 . data_comp_RCZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RCZ RU RU RU RU 0.00 -6.266 -21.618 -11.936 -RCZ N1 N1 N NRD6 0 -4.768 -21.010 -13.132 -RCZ C6 C6 C CR66 0 -5.557 -16.991 -14.253 -RCZ C5 C5 C CR66 0 -6.467 -17.715 -13.365 -RCZ C4 C4 C CR16 0 -7.625 -17.114 -12.855 -RCZ N4 N4 N NRD6 0 -3.534 -17.019 -15.560 -RCZ N3 N3 N NRD6 0 -5.850 -15.734 -14.574 -RCZ C2 C2 C CR16 0 -8.095 -19.153 -11.718 -RCZ CL CL CL CL 0 -2.164 -12.866 -18.144 -RCZ C18 C18 C CR6 0 -3.240 -13.740 -17.087 -RCZ C14 C14 C CR16 0 -2.948 -15.026 -16.754 -RCZ C13 C13 C CR66 0 -3.822 -15.739 -15.894 -RCZ C15 C15 C CR66 0 -4.990 -15.091 -15.396 -RCZ C16 C16 C CR16 0 -5.246 -13.745 -15.777 -RCZ C17 C17 C CR16 0 -4.383 -13.084 -16.608 -RCZ C7 C7 C CR66 0 -4.388 -17.641 -14.751 -RCZ C8 C8 C CR66 0 -4.108 -19.024 -14.370 -RCZ C9 C9 C CR16 0 -2.972 -19.697 -14.838 -RCZ C11 C11 C CR16 0 -2.754 -20.991 -14.453 -RCZ C12 C12 C CR16 0 -3.680 -21.604 -13.599 -RCZ C10 C10 C CR66 0 -4.992 -19.728 -13.507 -RCZ N2 N2 N NRD6 0 -7.012 -19.764 -12.175 -RCZ C3 C3 C CR16 0 -8.444 -17.833 -12.028 -RCZ C1 C1 C CR66 0 -6.195 -19.060 -12.995 -RCZ N5 N5 N NRD6 0 -7.316 -22.271 -13.545 -RCZ C20 C20 C CR16 0 -8.183 -21.761 -14.409 -RCZ C21 C21 C CR16 0 -8.749 -22.525 -15.433 -RCZ N6 N6 N NRD6 0 -8.458 -23.793 -15.602 -RCZ C19 C19 C CR66 0 -6.987 -23.581 -13.684 -RCZ C22 C22 C CR66 0 -7.566 -24.362 -14.731 -RCZ C23 C23 C CR16 0 -7.212 -25.739 -14.867 -RCZ C24 C24 C CR16 0 -6.339 -26.321 -14.025 -RCZ C25 C25 C CR66 0 -5.731 -25.588 -12.962 -RCZ N7 N7 N NRD6 0 -4.845 -26.206 -12.119 -RCZ C27 C27 C CR16 0 -4.315 -25.486 -11.159 -RCZ C28 C28 C CR16 0 -4.627 -24.135 -10.982 -RCZ C26 C26 C CR66 0 -6.051 -24.207 -12.781 -RCZ N8 N8 N NRD6 0 -5.479 -23.498 -11.773 -RCZ N9 N9 N NRD6 0 -5.235 -21.005 -10.292 -RCZ C30 C30 C CR16 0 -4.050 -20.469 -10.033 -RCZ C31 C31 C CR16 0 -3.580 -20.301 -8.728 -RCZ N10 N10 N NRD6 0 -4.282 -20.662 -7.680 -RCZ C32 C32 C CR66 0 -5.513 -21.220 -7.902 -RCZ C29 C29 C CR66 0 -5.995 -21.392 -9.236 -RCZ C33 C33 C CR16 0 -6.322 -21.633 -6.799 -RCZ C34 C34 C CR16 0 -7.535 -22.183 -6.990 -RCZ C35 C35 C CR66 0 -8.063 -22.378 -8.303 -RCZ C36 C36 C CR66 0 -7.295 -21.983 -9.440 -RCZ N12 N12 N NRD6 0 -7.786 -22.162 -10.693 -RCZ N11 N11 N NRD6 0 -9.301 -22.941 -8.469 -RCZ C37 C37 C CR16 0 -9.738 -23.097 -9.696 -RCZ C38 C38 C CR16 0 -8.987 -22.711 -10.809 -RCZ H4 H4 H H 0 -7.843 -16.224 -13.074 -RCZ H2 H2 H H 0 -8.666 -19.638 -11.148 -RCZ H14 H14 H H 0 -2.176 -15.443 -17.087 -RCZ H16 H16 H H 0 -6.012 -13.308 -15.456 -RCZ H17 H17 H H 0 -4.556 -12.197 -16.857 -RCZ H9 H9 H H 0 -2.359 -19.268 -15.411 -RCZ H11 H11 H H 0 -1.997 -21.463 -14.754 -RCZ H12 H12 H H 0 -3.519 -22.494 -13.341 -RCZ H3 H3 H H 0 -9.227 -17.450 -11.673 -RCZ H20 H20 H H 0 -8.426 -20.845 -14.329 -RCZ H21 H21 H H 0 -9.366 -22.113 -16.028 -RCZ H23 H23 H H 0 -7.598 -26.248 -15.560 -RCZ H24 H24 H H 0 -6.124 -27.232 -14.139 -RCZ H27 H27 H H 0 -3.698 -25.898 -10.565 -RCZ H28 H28 H H 0 -4.216 -23.657 -10.270 -RCZ H30 H30 H H 0 -3.503 -20.191 -10.760 -RCZ H31 H31 H H 0 -2.723 -19.912 -8.593 -RCZ H33 H33 H H 0 -6.000 -21.516 -5.921 -RCZ H34 H34 H H 0 -8.047 -22.446 -6.243 -RCZ H37 H37 H H 0 -10.595 -23.486 -9.831 -RCZ H38 H38 H H 0 -9.349 -22.845 -11.679 +RCZ RU RU RU RU 0.00 -6.229 -21.664 -11.958 +RCZ N1 N1 N NRD6 1 -4.749 -20.999 -13.173 +RCZ C6 C6 C CR66 0 -5.548 -16.979 -14.243 +RCZ C5 C5 C CR66 0 -6.444 -17.716 -13.351 +RCZ C4 C4 C CR16 0 -7.598 -17.133 -12.813 +RCZ N4 N4 N NRD6 0 -3.543 -16.987 -15.578 +RCZ N3 N3 N NRD6 0 -5.849 -15.719 -14.545 +RCZ C2 C2 C CR16 0 -8.034 -19.196 -11.699 +RCZ CL CL CL CL 0 -2.222 -12.799 -18.133 +RCZ C18 C18 C CR6 0 -3.280 -13.689 -17.071 +RCZ C14 C14 C CR16 0 -2.980 -14.977 -16.757 +RCZ C13 C13 C CR66 0 -3.839 -15.704 -15.893 +RCZ C15 C15 C CR66 0 -5.003 -15.064 -15.372 +RCZ C16 C16 C CR16 0 -5.268 -13.715 -15.734 +RCZ C17 C17 C CR16 0 -4.419 -13.042 -16.569 +RCZ C7 C7 C CR66 0 -4.384 -17.620 -14.764 +RCZ C8 C8 C CR66 0 -4.096 -19.007 -14.403 +RCZ C9 C9 C CR16 0 -2.967 -19.681 -14.887 +RCZ C11 C11 C CR16 0 -2.750 -20.980 -14.513 +RCZ C12 C12 C CR16 0 -3.669 -21.597 -13.653 +RCZ C10 C10 C CR66 0 -4.967 -19.715 -13.539 +RCZ N2 N2 N NRD6 1 -6.952 -19.786 -12.185 +RCZ C3 C3 C CR16 0 -8.398 -17.873 -11.984 +RCZ C1 C1 C CR66 0 -6.159 -19.059 -13.005 +RCZ N5 N5 N NRD6 1 -7.284 -22.347 -13.582 +RCZ C20 C20 C CR16 0 -8.152 -21.805 -14.425 +RCZ C21 C21 C CR16 0 -8.764 -22.557 -15.435 +RCZ N6 N6 N NRD6 0 -8.517 -23.835 -15.608 +RCZ C19 C19 C CR66 0 -7.004 -23.665 -13.730 +RCZ C22 C22 C CR66 0 -7.624 -24.430 -14.755 +RCZ C23 C23 C CR16 0 -7.307 -25.818 -14.884 +RCZ C24 C24 C CR16 0 -6.432 -26.414 -14.052 +RCZ C25 C25 C CR66 0 -5.786 -25.682 -13.008 +RCZ N7 N7 N NRD6 0 -4.897 -26.301 -12.168 +RCZ C27 C27 C CR16 0 -4.338 -25.571 -11.230 +RCZ C28 C28 C CR16 0 -4.622 -24.209 -11.071 +RCZ C26 C26 C CR66 0 -6.072 -24.300 -12.845 +RCZ N8 N8 N NRD6 1 -5.476 -23.579 -11.864 +RCZ N9 N9 N NRD6 1 -5.211 -21.089 -10.268 +RCZ C30 C30 C CR16 0 -4.023 -20.550 -10.031 +RCZ C31 C31 C CR16 0 -3.591 -20.264 -8.731 +RCZ N10 N10 N NRD6 0 -4.330 -20.510 -7.674 +RCZ C32 C32 C CR66 0 -5.565 -21.068 -7.879 +RCZ C29 C29 C CR66 0 -6.002 -21.357 -9.200 +RCZ C33 C33 C CR16 0 -6.424 -21.363 -6.776 +RCZ C34 C34 C CR16 0 -7.640 -21.911 -6.965 +RCZ C35 C35 C CR66 0 -8.118 -22.218 -8.276 +RCZ C36 C36 C CR66 0 -7.296 -21.940 -9.401 +RCZ N12 N12 N NRD6 1 -7.722 -22.220 -10.657 +RCZ N11 N11 N NRD6 0 -9.358 -22.775 -8.455 +RCZ C37 C37 C CR16 0 -9.737 -23.033 -9.686 +RCZ C38 C38 C CR16 0 -8.925 -22.759 -10.793 +RCZ H4 H4 H H 0 -7.828 -16.242 -13.015 +RCZ H2 H2 H H 0 -8.591 -19.695 -11.128 +RCZ H14 H14 H H 0 -2.211 -15.389 -17.105 +RCZ H16 H16 H H 0 -6.030 -13.284 -15.397 +RCZ H17 H17 H H 0 -4.597 -12.152 -16.805 +RCZ H9 H9 H H 0 -2.360 -19.251 -15.464 +RCZ H11 H11 H H 0 -1.999 -21.453 -14.826 +RCZ H12 H12 H H 0 -3.511 -22.490 -13.403 +RCZ H3 H3 H H 0 -9.178 -17.502 -11.611 +RCZ H20 H20 H H 0 -8.364 -20.882 -14.341 +RCZ H21 H21 H H 0 -9.381 -22.128 -16.018 +RCZ H23 H23 H H 0 -7.719 -26.325 -15.564 +RCZ H24 H24 H H 0 -6.241 -27.331 -14.160 +RCZ H27 H27 H H 0 -3.719 -25.983 -10.638 +RCZ H28 H28 H H 0 -4.191 -23.724 -10.376 +RCZ H30 H30 H H 0 -3.450 -20.353 -10.764 +RCZ H31 H31 H H 0 -2.731 -19.877 -8.607 +RCZ H33 H33 H H 0 -6.134 -21.171 -5.900 +RCZ H34 H34 H H 0 -8.186 -22.095 -6.219 +RCZ H37 H37 H H 0 -10.594 -23.420 -9.829 +RCZ H38 H38 H H 0 -9.245 -22.964 -11.665 loop_ _chem_comp_acedrg.comp_id @@ -182,12 +181,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RCZ N5 RU SING n 2.07 0.06 2.07 0.06 -RCZ N1 RU SING n 2.07 0.06 2.07 0.06 -RCZ N2 RU SING n 2.07 0.06 2.07 0.06 -RCZ RU N8 SING n 2.07 0.06 2.07 0.06 -RCZ RU N12 SING n 2.07 0.06 2.07 0.06 -RCZ RU N9 SING n 2.07 0.06 2.07 0.06 +RCZ N5 RU SINGLE n 2.07 0.06 2.07 0.06 +RCZ N1 RU SINGLE n 2.07 0.06 2.07 0.06 +RCZ N2 RU SINGLE n 2.07 0.06 2.07 0.06 +RCZ RU N8 SINGLE n 2.07 0.06 2.07 0.06 +RCZ RU N12 SINGLE n 2.07 0.06 2.07 0.06 +RCZ RU N9 SINGLE n 2.07 0.06 2.07 0.06 RCZ CL C18 SINGLE n 1.743 0.0100 1.743 0.0100 RCZ C18 C17 DOUBLE y 1.401 0.0100 1.401 0.0100 RCZ C18 C14 SINGLE y 1.360 0.0100 1.360 0.0100 @@ -276,147 +275,159 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RCZ C12 N1 C10 117.185 1.50 -RCZ C7 C6 N3 121.811 1.50 -RCZ C7 C6 C5 119.623 1.50 -RCZ N3 C6 C5 118.567 1.50 -RCZ C6 C5 C1 120.424 1.50 -RCZ C6 C5 C4 121.337 1.50 -RCZ C1 C5 C4 118.239 1.50 -RCZ C5 C4 C3 119.240 1.50 -RCZ C5 C4 H4 120.369 1.50 -RCZ C3 C4 H4 120.391 1.50 -RCZ C13 N4 C7 116.796 1.50 -RCZ C15 N3 C6 116.796 1.50 -RCZ N2 C2 C3 124.071 1.50 -RCZ N2 C2 H2 117.760 1.50 -RCZ C3 C2 H2 118.169 1.50 -RCZ CL C18 C17 118.488 1.50 -RCZ CL C18 C14 119.423 1.50 -RCZ C17 C18 C14 122.089 1.50 -RCZ C18 C14 C13 119.757 1.50 -RCZ C18 C14 H14 120.517 1.50 -RCZ C13 C14 H14 119.726 1.50 -RCZ C14 C13 N4 119.171 1.50 -RCZ C14 C13 C15 119.436 1.50 -RCZ N4 C13 C15 121.394 1.50 -RCZ C13 C15 C16 119.057 1.50 -RCZ C13 C15 N3 121.394 1.50 -RCZ C16 C15 N3 119.549 1.50 -RCZ C17 C16 C15 120.273 1.50 -RCZ C17 C16 H16 119.962 1.50 -RCZ C15 C16 H16 119.765 1.53 -RCZ C18 C17 C16 119.389 1.50 -RCZ C18 C17 H17 120.319 1.50 -RCZ C16 C17 H17 120.293 1.50 -RCZ N4 C7 C8 118.567 1.50 -RCZ N4 C7 C6 121.811 1.50 -RCZ C8 C7 C6 119.623 1.50 -RCZ C7 C8 C9 121.337 1.50 -RCZ C7 C8 C10 120.424 1.50 -RCZ C9 C8 C10 118.239 1.50 -RCZ C8 C9 C11 119.240 1.50 -RCZ C8 C9 H9 120.369 1.50 -RCZ C11 C9 H9 120.391 1.50 -RCZ C9 C11 C12 118.678 1.50 -RCZ C9 C11 H11 120.851 1.50 -RCZ C12 C11 H11 120.472 1.50 -RCZ C11 C12 N1 124.071 1.50 -RCZ C11 C12 H12 118.169 1.50 -RCZ N1 C12 H12 117.760 1.50 -RCZ C8 C10 N1 122.586 1.50 -RCZ C8 C10 C1 119.954 1.50 -RCZ N1 C10 C1 117.460 1.50 -RCZ C1 N2 C2 117.185 1.50 -RCZ C4 C3 C2 118.678 1.50 -RCZ C4 C3 H3 120.851 1.50 -RCZ C2 C3 H3 120.472 1.50 -RCZ C10 C1 C5 119.954 1.50 -RCZ C10 C1 N2 117.460 1.50 -RCZ C5 C1 N2 122.586 1.50 -RCZ C20 N5 C19 117.711 1.50 -RCZ C21 C20 N5 122.153 1.50 -RCZ C21 C20 H20 118.996 2.52 -RCZ N5 C20 H20 118.851 3.00 -RCZ N6 C21 C20 122.209 1.50 -RCZ N6 C21 H21 118.759 1.50 -RCZ C20 C21 H21 119.032 2.52 -RCZ C21 N6 C22 117.496 1.50 -RCZ C22 C19 N5 120.215 1.50 -RCZ C22 C19 C26 119.877 1.50 -RCZ N5 C19 C26 119.908 1.50 -RCZ N6 C22 C23 120.160 1.50 -RCZ N6 C22 C19 120.215 1.50 -RCZ C23 C22 C19 119.625 1.50 -RCZ C22 C23 C24 120.498 1.50 -RCZ C22 C23 H23 119.696 1.50 -RCZ C24 C23 H23 119.806 1.50 -RCZ C23 C24 C25 120.498 1.50 -RCZ C23 C24 H24 119.806 1.50 -RCZ C25 C24 H24 119.696 1.50 -RCZ C24 C25 C26 119.625 1.50 -RCZ C24 C25 N7 120.160 1.50 -RCZ C26 C25 N7 120.215 1.50 -RCZ C25 N7 C27 117.496 1.50 -RCZ N7 C27 C28 122.209 1.50 -RCZ N7 C27 H27 118.759 1.50 -RCZ C28 C27 H27 119.032 2.52 -RCZ N8 C28 C27 122.153 1.50 -RCZ N8 C28 H28 118.851 3.00 -RCZ C27 C28 H28 118.996 2.52 -RCZ C19 C26 C25 119.877 1.50 -RCZ C19 C26 N8 119.908 1.50 -RCZ C25 C26 N8 120.215 1.50 -RCZ C26 N8 C28 117.711 1.50 -RCZ C30 N9 C29 117.711 1.50 -RCZ N9 C30 C31 122.153 1.50 -RCZ N9 C30 H30 118.851 3.00 -RCZ C31 C30 H30 118.996 2.52 -RCZ C30 C31 N10 122.209 1.50 -RCZ C30 C31 H31 119.032 2.52 -RCZ N10 C31 H31 118.759 1.50 -RCZ C31 N10 C32 117.496 1.50 -RCZ C29 C32 N10 120.215 1.50 -RCZ C29 C32 C33 119.625 1.50 -RCZ N10 C32 C33 120.160 1.50 -RCZ N9 C29 C36 119.908 1.50 -RCZ N9 C29 C32 120.215 1.50 -RCZ C36 C29 C32 119.877 1.50 -RCZ C32 C33 C34 120.498 1.50 -RCZ C32 C33 H33 119.696 1.50 -RCZ C34 C33 H33 119.806 1.50 -RCZ C35 C34 C33 120.498 1.50 -RCZ C35 C34 H34 119.696 1.50 -RCZ C33 C34 H34 119.806 1.50 -RCZ C36 C35 N11 120.215 1.50 -RCZ C36 C35 C34 119.625 1.50 -RCZ N11 C35 C34 120.160 1.50 -RCZ N12 C36 C29 119.908 1.50 -RCZ N12 C36 C35 120.215 1.50 -RCZ C29 C36 C35 119.877 1.50 -RCZ C38 N12 C36 117.711 1.50 -RCZ C37 N11 C35 117.496 1.50 -RCZ C38 C37 N11 122.209 1.50 -RCZ C38 C37 H37 119.032 2.52 -RCZ N11 C37 H37 118.759 1.50 -RCZ N12 C38 C37 122.153 1.50 -RCZ N12 C38 H38 118.851 3.00 -RCZ C37 C38 H38 118.996 2.52 -RCZ N5 RU N8 90.003 2.689 -RCZ N5 RU N2 90.003 2.689 -RCZ N5 RU N1 90.003 2.689 -RCZ N5 RU N12 90.003 2.689 -RCZ N5 RU N9 180.0 3.121 -RCZ N8 RU N2 180.0 3.121 -RCZ N8 RU N1 90.003 2.689 -RCZ N8 RU N12 90.003 2.689 -RCZ N8 RU N9 90.003 2.689 -RCZ N2 RU N1 90.003 2.689 -RCZ N2 RU N12 90.003 2.689 -RCZ N2 RU N9 90.003 2.689 -RCZ N1 RU N12 180.0 3.121 -RCZ N1 RU N9 90.003 2.689 -RCZ N12 RU N9 90.003 2.689 +RCZ RU N5 C20 121.1445 5.0 +RCZ RU N5 C19 121.1445 5.0 +RCZ RU N1 C12 121.4075 5.0 +RCZ RU N1 C10 121.4075 5.0 +RCZ RU N2 C1 121.4075 5.0 +RCZ RU N2 C2 121.4075 5.0 +RCZ RU N8 C26 121.1445 5.0 +RCZ RU N8 C28 121.1445 5.0 +RCZ RU N12 C38 121.1445 5.0 +RCZ RU N12 C36 121.1445 5.0 +RCZ RU N9 C30 121.1445 5.0 +RCZ RU N9 C29 121.1445 5.0 +RCZ C12 N1 C10 117.185 1.50 +RCZ C7 C6 N3 121.811 1.50 +RCZ C7 C6 C5 119.623 1.50 +RCZ N3 C6 C5 118.567 1.50 +RCZ C6 C5 C1 120.424 1.50 +RCZ C6 C5 C4 121.337 1.50 +RCZ C1 C5 C4 118.239 1.50 +RCZ C5 C4 C3 119.240 1.50 +RCZ C5 C4 H4 120.369 1.50 +RCZ C3 C4 H4 120.391 1.50 +RCZ C13 N4 C7 116.796 1.50 +RCZ C15 N3 C6 116.796 1.50 +RCZ N2 C2 C3 124.071 1.50 +RCZ N2 C2 H2 117.760 1.50 +RCZ C3 C2 H2 118.169 1.50 +RCZ CL C18 C17 118.488 1.50 +RCZ CL C18 C14 119.423 1.50 +RCZ C17 C18 C14 122.089 1.50 +RCZ C18 C14 C13 119.757 1.50 +RCZ C18 C14 H14 120.517 1.50 +RCZ C13 C14 H14 119.726 1.50 +RCZ C14 C13 N4 119.171 1.50 +RCZ C14 C13 C15 119.436 1.50 +RCZ N4 C13 C15 121.394 1.50 +RCZ C13 C15 C16 119.057 1.50 +RCZ C13 C15 N3 121.394 1.50 +RCZ C16 C15 N3 119.549 1.50 +RCZ C17 C16 C15 120.273 1.50 +RCZ C17 C16 H16 119.962 1.50 +RCZ C15 C16 H16 119.765 1.53 +RCZ C18 C17 C16 119.389 1.50 +RCZ C18 C17 H17 120.319 1.50 +RCZ C16 C17 H17 120.293 1.50 +RCZ N4 C7 C8 118.567 1.50 +RCZ N4 C7 C6 121.811 1.50 +RCZ C8 C7 C6 119.623 1.50 +RCZ C7 C8 C9 121.337 1.50 +RCZ C7 C8 C10 120.424 1.50 +RCZ C9 C8 C10 118.239 1.50 +RCZ C8 C9 C11 119.240 1.50 +RCZ C8 C9 H9 120.369 1.50 +RCZ C11 C9 H9 120.391 1.50 +RCZ C9 C11 C12 118.678 1.50 +RCZ C9 C11 H11 120.851 1.50 +RCZ C12 C11 H11 120.472 1.50 +RCZ C11 C12 N1 124.071 1.50 +RCZ C11 C12 H12 118.169 1.50 +RCZ N1 C12 H12 117.760 1.50 +RCZ C8 C10 N1 122.586 1.50 +RCZ C8 C10 C1 119.954 1.50 +RCZ N1 C10 C1 117.460 1.50 +RCZ C1 N2 C2 117.185 1.50 +RCZ C4 C3 C2 118.678 1.50 +RCZ C4 C3 H3 120.851 1.50 +RCZ C2 C3 H3 120.472 1.50 +RCZ C10 C1 C5 119.954 1.50 +RCZ C10 C1 N2 117.460 1.50 +RCZ C5 C1 N2 122.586 1.50 +RCZ C20 N5 C19 117.711 1.50 +RCZ C21 C20 N5 122.153 1.50 +RCZ C21 C20 H20 118.996 2.52 +RCZ N5 C20 H20 118.851 3.00 +RCZ N6 C21 C20 122.209 1.50 +RCZ N6 C21 H21 118.759 1.50 +RCZ C20 C21 H21 119.032 2.52 +RCZ C21 N6 C22 117.496 1.50 +RCZ C22 C19 N5 120.215 1.50 +RCZ C22 C19 C26 119.877 1.50 +RCZ N5 C19 C26 119.908 1.50 +RCZ N6 C22 C23 120.160 1.50 +RCZ N6 C22 C19 120.215 1.50 +RCZ C23 C22 C19 119.625 1.50 +RCZ C22 C23 C24 120.498 1.50 +RCZ C22 C23 H23 119.696 1.50 +RCZ C24 C23 H23 119.806 1.50 +RCZ C23 C24 C25 120.498 1.50 +RCZ C23 C24 H24 119.806 1.50 +RCZ C25 C24 H24 119.696 1.50 +RCZ C24 C25 C26 119.625 1.50 +RCZ C24 C25 N7 120.160 1.50 +RCZ C26 C25 N7 120.215 1.50 +RCZ C25 N7 C27 117.496 1.50 +RCZ N7 C27 C28 122.209 1.50 +RCZ N7 C27 H27 118.759 1.50 +RCZ C28 C27 H27 119.032 2.52 +RCZ N8 C28 C27 122.153 1.50 +RCZ N8 C28 H28 118.851 3.00 +RCZ C27 C28 H28 118.996 2.52 +RCZ C19 C26 C25 119.877 1.50 +RCZ C19 C26 N8 119.908 1.50 +RCZ C25 C26 N8 120.215 1.50 +RCZ C26 N8 C28 117.711 1.50 +RCZ C30 N9 C29 117.711 1.50 +RCZ N9 C30 C31 122.153 1.50 +RCZ N9 C30 H30 118.851 3.00 +RCZ C31 C30 H30 118.996 2.52 +RCZ C30 C31 N10 122.209 1.50 +RCZ C30 C31 H31 119.032 2.52 +RCZ N10 C31 H31 118.759 1.50 +RCZ C31 N10 C32 117.496 1.50 +RCZ C29 C32 N10 120.215 1.50 +RCZ C29 C32 C33 119.625 1.50 +RCZ N10 C32 C33 120.160 1.50 +RCZ N9 C29 C36 119.908 1.50 +RCZ N9 C29 C32 120.215 1.50 +RCZ C36 C29 C32 119.877 1.50 +RCZ C32 C33 C34 120.498 1.50 +RCZ C32 C33 H33 119.696 1.50 +RCZ C34 C33 H33 119.806 1.50 +RCZ C35 C34 C33 120.498 1.50 +RCZ C35 C34 H34 119.696 1.50 +RCZ C33 C34 H34 119.806 1.50 +RCZ C36 C35 N11 120.215 1.50 +RCZ C36 C35 C34 119.625 1.50 +RCZ N11 C35 C34 120.160 1.50 +RCZ N12 C36 C29 119.908 1.50 +RCZ N12 C36 C35 120.215 1.50 +RCZ C29 C36 C35 119.877 1.50 +RCZ C38 N12 C36 117.711 1.50 +RCZ C37 N11 C35 117.496 1.50 +RCZ C38 C37 N11 122.209 1.50 +RCZ C38 C37 H37 119.032 2.52 +RCZ N11 C37 H37 118.759 1.50 +RCZ N12 C38 C37 122.153 1.50 +RCZ N12 C38 H38 118.851 3.00 +RCZ C37 C38 H38 118.996 2.52 +RCZ N5 RU N8 90.0 2.69 +RCZ N5 RU N2 90.0 2.69 +RCZ N5 RU N1 90.0 2.69 +RCZ N5 RU N12 90.0 2.69 +RCZ N5 RU N9 180.0 3.12 +RCZ N8 RU N2 180.0 3.12 +RCZ N8 RU N1 90.0 2.69 +RCZ N8 RU N12 90.0 2.69 +RCZ N8 RU N9 90.0 2.69 +RCZ N2 RU N1 90.0 2.69 +RCZ N2 RU N12 90.0 2.69 +RCZ N2 RU N9 90.0 2.69 +RCZ N1 RU N12 180.0 3.12 +RCZ N1 RU N9 90.0 2.69 +RCZ N12 RU N9 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -428,104 +439,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RCZ const_sp2_sp2_1 C11 C12 N1 C10 0.000 0.0 1 -RCZ const_169 C8 C10 N1 C12 0.000 0.0 1 -RCZ const_47 C14 C13 C15 C16 0.000 0.0 1 -RCZ const_50 N4 C13 C15 N3 0.000 0.0 1 -RCZ const_43 C13 C15 C16 C17 0.000 0.0 1 -RCZ const_46 N3 C15 C16 H16 0.000 0.0 1 -RCZ const_39 C15 C16 C17 C18 0.000 0.0 1 -RCZ const_42 H16 C16 C17 H17 0.000 0.0 1 -RCZ const_23 C6 C7 C8 C10 0.000 0.0 1 -RCZ const_26 N4 C7 C8 C9 0.000 0.0 1 -RCZ const_11 C10 C8 C9 C11 0.000 0.0 1 -RCZ const_14 C7 C8 C9 H9 0.000 0.0 1 -RCZ const_15 N1 C10 C8 C9 0.000 0.0 1 -RCZ const_18 C1 C10 C8 C7 0.000 0.0 1 -RCZ const_sp2_sp2_7 C12 C11 C9 C8 0.000 0.0 1 -RCZ const_10 H11 C11 C9 H9 0.000 0.0 1 -RCZ const_sp2_sp2_3 C9 C11 C12 N1 0.000 0.0 1 -RCZ const_sp2_sp2_6 H11 C11 C12 H12 0.000 0.0 1 -RCZ const_27 C5 C1 C10 C8 0.000 0.0 1 -RCZ const_30 N2 C1 C10 N1 0.000 0.0 1 -RCZ const_19 N3 C6 C7 N4 0.000 0.0 1 -RCZ const_22 C5 C6 C7 C8 0.000 0.0 1 -RCZ const_159 C1 C5 C6 C7 0.000 0.0 1 -RCZ const_162 C4 C5 C6 N3 0.000 0.0 1 -RCZ const_157 C7 C6 N3 C15 0.000 0.0 1 -RCZ const_91 C5 C1 N2 C2 0.000 0.0 1 -RCZ const_61 C21 C20 N5 C19 0.000 0.0 1 -RCZ const_163 C22 C19 N5 C20 0.000 0.0 1 -RCZ const_63 N5 C20 C21 N6 0.000 0.0 1 -RCZ const_66 H20 C20 C21 H21 0.000 0.0 1 -RCZ const_67 C20 C21 N6 C22 0.000 0.0 1 -RCZ const_69 C19 C22 N6 C21 0.000 0.0 1 -RCZ const_71 N5 C19 C22 N6 0.000 0.0 1 -RCZ const_74 C26 C19 C22 C23 0.000 0.0 1 -RCZ const_165 C22 C19 C26 C25 0.000 0.0 1 -RCZ const_168 N5 C19 C26 N8 0.000 0.0 1 -RCZ const_75 C19 C22 C23 C24 0.000 0.0 1 -RCZ const_78 N6 C22 C23 H23 0.000 0.0 1 -RCZ const_79 C22 C23 C24 C25 0.000 0.0 1 -RCZ const_82 H23 C23 C24 H24 0.000 0.0 1 -RCZ const_31 C10 C1 C5 C6 0.000 0.0 1 -RCZ const_34 N2 C1 C5 C4 0.000 0.0 1 -RCZ const_171 C3 C4 C5 C1 0.000 0.0 1 -RCZ const_174 H4 C4 C5 C6 0.000 0.0 1 -RCZ const_83 C23 C24 C25 C26 0.000 0.0 1 -RCZ const_86 H24 C24 C25 N7 0.000 0.0 1 -RCZ const_175 C26 C25 N7 C27 0.000 0.0 1 -RCZ const_87 C24 C25 C26 C19 0.000 0.0 1 -RCZ const_90 N7 C25 C26 N8 0.000 0.0 1 -RCZ const_111 C28 C27 N7 C25 0.000 0.0 1 -RCZ const_107 N7 C27 C28 N8 0.000 0.0 1 -RCZ const_110 H27 C27 C28 H28 0.000 0.0 1 -RCZ const_105 C27 C28 N8 C26 0.000 0.0 1 -RCZ const_103 C25 C26 N8 C28 0.000 0.0 1 -RCZ const_113 C31 C30 N9 C29 0.000 0.0 1 -RCZ const_177 C32 C29 N9 C30 0.000 0.0 1 -RCZ const_115 N9 C30 C31 N10 0.000 0.0 1 -RCZ const_118 H30 C30 C31 H31 0.000 0.0 1 -RCZ const_119 C30 C31 N10 C32 0.000 0.0 1 -RCZ const_99 C2 C3 C4 C5 0.000 0.0 1 -RCZ const_102 H3 C3 C4 H4 0.000 0.0 1 -RCZ const_121 C29 C32 N10 C31 0.000 0.0 1 -RCZ const_123 N9 C29 C32 N10 0.000 0.0 1 -RCZ const_126 C36 C29 C32 C33 0.000 0.0 1 -RCZ const_181 C29 C32 C33 C34 0.000 0.0 1 -RCZ const_184 N10 C32 C33 H33 0.000 0.0 1 -RCZ const_127 C32 C29 C36 C35 0.000 0.0 1 -RCZ const_130 N9 C29 C36 N12 0.000 0.0 1 -RCZ const_139 C32 C33 C34 C35 0.000 0.0 1 -RCZ const_142 H33 C33 C34 H34 0.000 0.0 1 -RCZ const_135 C33 C34 C35 C36 0.000 0.0 1 -RCZ const_138 H34 C34 C35 N11 0.000 0.0 1 -RCZ const_131 N11 C35 C36 N12 0.000 0.0 1 -RCZ const_134 C34 C35 C36 C29 0.000 0.0 1 -RCZ const_179 C36 C35 N11 C37 0.000 0.0 1 -RCZ const_143 C35 C36 N12 C38 0.000 0.0 1 -RCZ const_145 C37 C38 N12 C36 0.000 0.0 1 -RCZ const_151 C38 C37 N11 C35 0.000 0.0 1 -RCZ const_147 N11 C37 C38 N12 0.000 0.0 1 -RCZ const_150 H37 C37 C38 H38 0.000 0.0 1 -RCZ const_57 C15 C13 N4 C7 0.000 0.0 1 -RCZ const_55 C6 C7 N4 C13 0.000 0.0 1 -RCZ const_59 C13 C15 N3 C6 0.000 0.0 1 -RCZ const_93 C3 C2 N2 C1 0.000 0.0 1 -RCZ const_95 N2 C2 C3 C4 0.000 0.0 1 -RCZ const_98 H2 C2 C3 H3 0.000 0.0 1 -RCZ const_35 C16 C17 C18 C14 0.000 0.0 1 -RCZ const_38 H17 C17 C18 CL 0.000 0.0 1 -RCZ const_153 C13 C14 C18 C17 0.000 0.0 1 -RCZ const_156 H14 C14 C18 CL 0.000 0.0 1 -RCZ const_51 C15 C13 C14 C18 0.000 0.0 1 -RCZ const_54 N4 C13 C14 H14 0.000 0.0 1 +RCZ const_0 C11 C12 N1 C10 0.000 0.0 1 +RCZ const_1 C8 C10 N1 C12 0.000 0.0 1 +RCZ const_2 C14 C13 C15 C16 0.000 0.0 1 +RCZ const_3 C13 C15 C16 C17 0.000 0.0 1 +RCZ const_4 C15 C16 C17 C18 0.000 0.0 1 +RCZ const_5 N4 C7 C8 C9 0.000 0.0 1 +RCZ const_6 C7 C8 C9 C11 180.000 0.0 1 +RCZ const_7 N1 C10 C8 C7 180.000 0.0 1 +RCZ const_8 C12 C11 C9 C8 0.000 0.0 1 +RCZ const_9 C9 C11 C12 N1 0.000 0.0 1 +RCZ const_10 C5 C1 C10 C8 0.000 0.0 1 +RCZ const_11 N3 C6 C7 N4 0.000 0.0 1 +RCZ const_12 C1 C5 C6 C7 0.000 0.0 1 +RCZ const_13 C7 C6 N3 C15 0.000 0.0 1 +RCZ const_14 C10 C1 N2 C2 180.000 0.0 1 +RCZ const_15 C21 C20 N5 C19 0.000 0.0 1 +RCZ const_16 C22 C19 N5 C20 0.000 0.0 1 +RCZ const_17 N5 C20 C21 N6 0.000 0.0 1 +RCZ const_18 C20 C21 N6 C22 0.000 0.0 1 +RCZ const_19 C23 C22 N6 C21 180.000 0.0 1 +RCZ const_20 N5 C19 C22 N6 0.000 0.0 1 +RCZ const_21 C22 C19 C26 C25 0.000 0.0 1 +RCZ const_22 N6 C22 C23 C24 180.000 0.0 1 +RCZ const_23 C22 C23 C24 C25 0.000 0.0 1 +RCZ const_24 C10 C1 C5 C6 0.000 0.0 1 +RCZ const_25 C3 C4 C5 C6 180.000 0.0 1 +RCZ const_26 C23 C24 C25 C26 0.000 0.0 1 +RCZ const_27 C24 C25 N7 C27 180.000 0.0 1 +RCZ const_28 C24 C25 C26 C19 0.000 0.0 1 +RCZ const_29 C28 C27 N7 C25 0.000 0.0 1 +RCZ const_30 N7 C27 C28 N8 0.000 0.0 1 +RCZ const_31 C27 C28 N8 C26 0.000 0.0 1 +RCZ const_32 C19 C26 N8 C28 180.000 0.0 1 +RCZ const_33 C31 C30 N9 C29 0.000 0.0 1 +RCZ const_34 C36 C29 N9 C30 180.000 0.0 1 +RCZ const_35 N9 C30 C31 N10 0.000 0.0 1 +RCZ const_36 C30 C31 N10 C32 0.000 0.0 1 +RCZ const_37 C2 C3 C4 C5 0.000 0.0 1 +RCZ const_38 C29 C32 N10 C31 0.000 0.0 1 +RCZ const_39 N9 C29 C32 N10 0.000 0.0 1 +RCZ const_40 C29 C32 C33 C34 0.000 0.0 1 +RCZ const_41 N9 C29 C36 N12 0.000 0.0 1 +RCZ const_42 C32 C33 C34 C35 0.000 0.0 1 +RCZ const_43 C33 C34 C35 C36 0.000 0.0 1 +RCZ const_44 N11 C35 C36 N12 0.000 0.0 1 +RCZ const_45 C36 C35 N11 C37 0.000 0.0 1 +RCZ const_46 C29 C36 N12 C38 180.000 0.0 1 +RCZ const_47 C37 C38 N12 C36 0.000 0.0 1 +RCZ const_48 C38 C37 N11 C35 0.000 0.0 1 +RCZ const_49 N11 C37 C38 N12 0.000 0.0 1 +RCZ const_50 C14 C13 N4 C7 180.000 0.0 1 +RCZ const_51 C8 C7 N4 C13 180.000 0.0 1 +RCZ const_52 C13 C15 N3 C6 0.000 0.0 1 +RCZ const_53 C3 C2 N2 C1 0.000 0.0 1 +RCZ const_54 N2 C2 C3 C4 0.000 0.0 1 +RCZ const_55 C16 C17 C18 CL 180.000 0.0 1 +RCZ const_56 C13 C14 C18 CL 180.000 0.0 1 +RCZ const_57 N4 C13 C14 C18 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RCZ plan-12 RU 0.060 +RCZ plan-12 N5 0.060 +RCZ plan-12 C20 0.060 +RCZ plan-12 C19 0.060 +RCZ plan-13 RU 0.060 +RCZ plan-13 N1 0.060 +RCZ plan-13 C12 0.060 +RCZ plan-13 C10 0.060 +RCZ plan-14 RU 0.060 +RCZ plan-14 N2 0.060 +RCZ plan-14 C1 0.060 +RCZ plan-14 C2 0.060 +RCZ plan-15 RU 0.060 +RCZ plan-15 N8 0.060 +RCZ plan-15 C26 0.060 +RCZ plan-15 C28 0.060 +RCZ plan-16 RU 0.060 +RCZ plan-16 N12 0.060 +RCZ plan-16 C38 0.060 +RCZ plan-16 C36 0.060 +RCZ plan-17 RU 0.060 +RCZ plan-17 N9 0.060 +RCZ plan-17 C30 0.060 +RCZ plan-17 C29 0.060 RCZ plan-1 C1 0.020 RCZ plan-1 C10 0.020 RCZ plan-1 C11 0.020 @@ -724,14 +725,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RCZ acedrg 290 "dictionary generator" -RCZ acedrg_database 12 "data source" -RCZ rdkit 2019.09.1 "Chemoinformatics tool" -RCZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RCZ servalcat 0.4.62 'optimization tool' +RCZ acedrg 311 'dictionary generator' +RCZ 'acedrg_database' 12 'data source' +RCZ rdkit 2019.09.1 'Chemoinformatics tool' +RCZ servalcat 0.4.93 'optimization tool' +RCZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/REI.cif b/r/REI.cif index 840156916a..9c5855f537 100644 --- a/r/REI.cif +++ b/r/REI.cif @@ -20,25 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REI RE RE RE RE 6.00 -8.479 9.870 -29.512 -REI C1 C1 C C -2 -6.850 10.028 -30.517 -REI N1 N1 N NRD5 0 -10.240 9.512 -28.261 -REI O1 O1 O O 0 -5.816 10.129 -31.156 -REI C2 C2 C C -2 -9.458 10.194 -31.131 -REI N2 N2 N NR15 0 -11.656 8.516 -26.942 -REI O2 O2 O O 0 -10.081 10.399 -32.160 -REI C3 C3 C C -2 -8.425 11.749 -29.234 -REI O3 O3 O O 0 -8.390 12.955 -29.056 -REI C5 C5 C CR15 0 -10.400 8.543 -27.378 -REI C6 C6 C CR15 0 -11.452 10.115 -28.378 -REI C7 C7 C CR15 0 -12.319 9.514 -27.577 -REI OW OW O OH2 0 -8.583 7.726 -29.629 -REI HN2 HN2 H H 0 -11.992 7.962 -26.356 -REI H5 H5 H H 0 -9.728 7.955 -27.096 -REI H6 H6 H H 0 -11.640 10.842 -28.939 -REI H7 H7 H H 0 -13.219 9.732 -27.468 -REI HOW HOW H H 0 -9.343 7.492 -29.963 -REI HOWA HOWA H H 0 -7.967 7.436 -30.160 +REI RE RE RE RE 6.00 -8.685 10.642 -29.390 +REI C1 C1 C C -2 -8.151 9.233 -30.578 +REI N1 N1 N NRD5 1 -10.299 9.514 -28.429 +REI O1 O1 O O 0 -7.812 8.336 -31.333 +REI C2 C2 C C -2 -9.756 11.346 -30.792 +REI N2 N2 N NR15 0 -11.400 7.950 -27.392 +REI O2 O2 O O 0 -10.445 11.798 -31.693 +REI C3 C3 C C -2 -7.224 11.696 -30.051 +REI O3 O3 O O 0 -6.295 12.366 -30.472 +REI C5 C5 C CR15 0 -10.207 8.339 -27.834 +REI C6 C6 C CR15 0 -11.606 9.873 -28.352 +REI C7 C7 C CR15 0 -12.284 8.924 -27.722 +REI OW OW O OH2 0 -7.630 9.885 -27.676 +REI HN2 HN2 H H 0 -11.582 7.207 -26.969 +REI H5 H5 H H 0 -9.419 7.844 -27.735 +REI H6 H6 H H 0 -11.969 10.667 -28.693 +REI H7 H7 H H 0 -13.198 8.923 -27.538 +REI HOW HOW H H 0 -7.993 10.192 -26.956 +REI HOWA HOWA H H 0 -6.814 10.165 -27.694 loop_ _chem_comp_tree.comp_id @@ -100,11 +100,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REI RE C1 SING n 1.92 0.02 1.92 0.02 -REI RE C2 SING n 1.92 0.02 1.92 0.02 -REI RE C3 SING n 1.9 0.03 1.9 0.03 -REI RE N1 SING n 2.19 0.03 2.19 0.03 -REI RE OW SING n 2.15 0.03 2.15 0.03 +REI RE C1 SINGLE n 1.92 0.02 1.92 0.02 +REI RE C2 SINGLE n 1.9 0.03 1.9 0.03 +REI RE C3 SINGLE n 1.92 0.02 1.92 0.02 +REI RE N1 SINGLE n 2.19 0.03 2.19 0.03 +REI RE OW SINGLE n 2.15 0.03 2.15 0.03 REI C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 REI N1 C5 DOUBLE y 1.321 0.0200 1.321 0.0200 REI N1 C6 SINGLE y 1.358 0.0200 1.358 0.0200 @@ -148,16 +148,16 @@ REI N2 C7 C6 107.250 3.00 REI N2 C7 H7 126.153 1.66 REI C6 C7 H7 126.597 3.00 REI HOW OW HOWA 107.391 3.00 -REI C2 RE C1 88.625 1.542 -REI C2 RE N1 95.442 2.711 -REI C2 RE C3 88.266 1.47 -REI C2 RE OW 95.403 2.189 -REI C1 RE N1 173.678 2.61 -REI C1 RE C3 88.266 1.47 -REI C1 RE OW 95.403 2.189 -REI N1 RE C3 95.773 2.492 -REI N1 RE OW 80.354 2.997 -REI C3 RE OW 174.291 2.046 +REI C1 RE N1 95.44 2.71 +REI C1 RE C2 88.27 1.47 +REI C1 RE C3 88.63 1.54 +REI C1 RE OW 95.4 2.19 +REI N1 RE C2 95.77 2.49 +REI N1 RE C3 173.68 2.61 +REI N1 RE OW 80.35 3.0 +REI C2 RE C3 88.27 1.47 +REI C2 RE OW 174.29 2.05 +REI C3 RE OW 95.4 2.19 loop_ _chem_comp_tor.comp_id @@ -180,6 +180,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +REI plan-2 RE 0.060 +REI plan-2 N1 0.060 +REI plan-2 C5 0.060 +REI plan-2 C6 0.060 REI plan-1 C5 0.020 REI plan-1 C6 0.020 REI plan-1 C7 0.020 @@ -206,8 +210,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -REI acedrg 300 'dictionary generator' +REI acedrg 311 'dictionary generator' REI 'acedrg_database' 12 'data source' REI rdkit 2019.09.1 'Chemoinformatics tool' -REI servalcat 0.4.88 'optimization tool' -REI metalCoord 0.1.47 'metal coordination analysis' +REI servalcat 0.4.93 'optimization tool' +REI metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/REJ.cif b/r/REJ.cif new file mode 100644 index 0000000000..ffcb1b8dbf --- /dev/null +++ b/r/REJ.cif @@ -0,0 +1,187 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +REJ REJ "Tricarbonyl (L-serine) rhenium(I)" NON-POLYMER 19 13 . + +data_comp_REJ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +REJ RE RE RE RE 7.00 9.804 -9.183 -4.122 +REJ OXT OXT O OC -1 11.760 -8.813 -3.320 +REJ O O O O 0 12.853 -6.888 -3.115 +REJ OG OG O OH1 0 11.063 -7.607 -0.059 +REJ N N N N32 1 9.406 -7.839 -2.454 +REJ C C C C 0 11.838 -7.611 -2.971 +REJ CA CA C CH1 0 10.580 -6.958 -2.356 +REJ CB CB C CH2 0 10.848 -6.496 -0.919 +REJ C31 C31 C C -2 9.892 -7.825 -5.480 +REJ O31 O31 O O 0 9.921 -6.981 -6.362 +REJ C32 C32 C C -2 10.343 -10.465 -5.446 +REJ O32 O32 O O 0 10.684 -11.282 -6.286 +REJ C33 C33 C C -2 8.000 -9.486 -4.632 +REJ O33 O33 O O 0 6.840 -9.682 -4.959 +REJ HG HG H H 0 11.207 -7.318 0.723 +REJ H H H H 0 9.339 -8.415 -1.752 +REJ H2 H2 H H 0 8.638 -7.362 -2.537 +REJ HA HA H H 0 10.374 -6.154 -2.887 +REJ HB2 HB2 H H 0 11.634 -5.918 -0.903 +REJ HB3 HB3 H H 0 10.086 -5.979 -0.595 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +REJ OXT O(CCO) +REJ O O(CCO) +REJ OG O(CCHH)(H) +REJ N N(CCCH)(H)2 +REJ C C(CCHN)(O)2 +REJ CA C(CHHO)(COO)(NHH)(H) +REJ CB C(CCHN)(OH)(H)2 +REJ C31 C(O) +REJ O31 O(C) +REJ C32 C(O) +REJ O32 O(C) +REJ C33 C(O) +REJ O33 O(C) +REJ HG H(OC) +REJ H H(NCH) +REJ H2 H(NCH) +REJ HA H(CCCN) +REJ HB2 H(CCHO) +REJ HB3 H(CCHO) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +REJ RE N SINGLE n 2.19 0.03 2.19 0.03 +REJ RE C31 SINGLE n 1.92 0.02 1.92 0.02 +REJ RE C32 SINGLE n 1.92 0.02 1.92 0.02 +REJ RE C33 SINGLE n 1.9 0.03 1.9 0.03 +REJ RE OXT SINGLE n 2.15 0.03 2.15 0.03 +REJ OXT C SINGLE n 1.251 0.0183 1.251 0.0183 +REJ O C DOUBLE n 1.251 0.0183 1.251 0.0183 +REJ OG CB SINGLE n 1.421 0.0108 1.421 0.0108 +REJ N CA SINGLE n 1.463 0.0162 1.463 0.0162 +REJ C CA SINGLE n 1.541 0.0100 1.541 0.0100 +REJ CA CB SINGLE n 1.530 0.0100 1.530 0.0100 +REJ C31 O31 DOUBLE n 1.220 0.0200 1.220 0.0200 +REJ C32 O32 DOUBLE n 1.220 0.0200 1.220 0.0200 +REJ C33 O33 DOUBLE n 1.220 0.0200 1.220 0.0200 +REJ OG HG SINGLE n 0.972 0.0180 0.846 0.0200 +REJ N H SINGLE n 1.018 0.0520 0.908 0.0200 +REJ N H2 SINGLE n 1.018 0.0520 0.908 0.0200 +REJ CA HA SINGLE n 1.092 0.0100 0.985 0.0200 +REJ CB HB2 SINGLE n 1.092 0.0100 0.976 0.0180 +REJ CB HB3 SINGLE n 1.092 0.0100 0.976 0.0180 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +REJ RE N CA 109.47 5.0 +REJ RE N H 109.47 5.0 +REJ RE N H2 109.47 5.0 +REJ RE C31 O31 180.00 5.0 +REJ RE C32 O32 180.00 5.0 +REJ RE C33 O33 180.00 5.0 +REJ RE OXT C 109.47 5.0 +REJ CB OG HG 108.539 3.00 +REJ CA N H 109.631 3.00 +REJ CA N H2 109.631 3.00 +REJ H N H2 108.140 3.00 +REJ OXT C O 125.447 1.50 +REJ OXT C CA 117.277 3.00 +REJ O C CA 117.277 3.00 +REJ N CA C 112.086 3.00 +REJ N CA CB 111.845 3.00 +REJ N CA HA 108.674 3.00 +REJ C CA CB 110.573 1.50 +REJ C CA HA 108.015 1.50 +REJ CB CA HA 108.074 1.94 +REJ OG CB CA 111.077 2.73 +REJ OG CB HB2 109.353 1.50 +REJ OG CB HB3 109.353 1.50 +REJ CA CB HB2 109.558 1.50 +REJ CA CB HB3 109.558 1.50 +REJ HB2 CB HB3 108.095 1.88 +REJ C32 RE C31 88.63 1.54 +REJ C32 RE N 173.68 2.61 +REJ C32 RE C33 88.27 1.47 +REJ C32 RE OXT 95.4 2.19 +REJ C31 RE N 95.44 2.71 +REJ C31 RE C33 88.27 1.47 +REJ C31 RE OXT 95.4 2.19 +REJ N RE C33 95.77 2.49 +REJ N RE OXT 80.35 3.0 +REJ C33 RE OXT 174.29 2.05 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +REJ sp3_sp3_1 CA CB OG HG 180.000 10.0 3 +REJ sp3_sp3_2 C CA N H 180.000 10.0 3 +REJ sp2_sp3_1 OXT C CA N 0.000 20.0 6 +REJ sp3_sp3_3 N CA CB OG 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +REJ chir_1 CA N C CB positive + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +REJ plan-1 C 0.020 +REJ plan-1 CA 0.020 +REJ plan-1 O 0.020 +REJ plan-1 OXT 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +REJ acedrg 311 'dictionary generator' +REJ 'acedrg_database' 12 'data source' +REJ rdkit 2019.09.1 'Chemoinformatics tool' +REJ servalcat 0.4.93 'optimization tool' +REJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/REO.cif b/r/REO.cif index 928f896d17..79fa7cc575 100644 --- a/r/REO.cif +++ b/r/REO.cif @@ -13,17 +13,18 @@ data_comp_REO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REO RE RE RE 0.00 57.948 59.140 12.963 -REO O12 O O -2.00 56.845 58.476 11.838 -REO O13 O O -2.00 57.261 59.095 14.529 -REO O14 O O -2.00 58.289 60.761 12.537 -REO O15 O O -2.00 59.395 58.230 12.949 +REO RE RE RE RE 0.00 57.948 59.140 12.963 +REO O12 O12 O O -2.00 56.845 58.475 11.838 +REO O13 O13 O O -2.00 57.261 59.095 14.529 +REO O14 O14 O O -2.00 58.289 60.761 12.537 +REO O15 O15 O O -1 59.395 58.230 12.949 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -REO acedrg 302 'dictionary generator' +REO acedrg 311 'dictionary generator' REO 'acedrg_database' 12 'data source' REO rdkit 2019.09.1 'Chemoinformatics tool' -REO servalcat 0.4.92 'optimization tool' -REO metalCoord 0.1.51 'metal coordination analysis' +REO metalCoord 0.1.63 'metal coordination analysis' +REO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REO O13 RE O14 109.452 1.923 -REO O13 RE O15 109.452 1.923 -REO O13 RE O12 109.452 1.923 -REO O14 RE O15 109.452 1.923 -REO O14 RE O12 109.452 1.923 -REO O15 RE O12 109.452 1.923 +REO O13 RE O14 109.45 1.92 +REO O13 RE O15 109.45 1.92 +REO O13 RE O12 109.45 1.92 +REO O14 RE O15 109.45 1.92 +REO O14 RE O12 109.45 1.92 +REO O15 RE O12 109.45 1.92 diff --git a/r/REP.cif b/r/REP.cif index 0c07595706..0b2ca7e745 100644 --- a/r/REP.cif +++ b/r/REP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level REP REP "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" NON-POLYMER 28 20 . data_comp_REP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,35 +20,35 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REP RE RE RE RE 6.00 1.709 -7.728 27.152 -REP N1 N1 N NRD6 0 -0.291 -8.348 27.780 -REP N2 N2 N NRD6 0 1.035 -8.898 25.432 -REP O1 O1 O O 0 3.181 -10.128 28.543 -REP O2 O2 O O 0 4.471 -6.855 25.939 -REP O3 O3 O O 0 2.362 -5.982 29.679 -REP C1 C1 C C -2 2.610 -9.194 28.004 -REP C2 C2 C C -2 3.398 -7.194 26.411 -REP C3 C3 C C -2 2.109 -6.659 28.696 -REP C7 C7 C CR16 0 -0.949 -8.096 28.902 -REP C8 C8 C CR16 0 -2.242 -8.562 29.171 -REP C9 C9 C CR16 0 -2.869 -9.316 28.234 -REP C10 C10 C CR66 0 -2.221 -9.614 27.027 -REP C11 C11 C CR66 0 -0.918 -9.104 26.839 -REP C12 C12 C CR66 0 -0.220 -9.394 25.604 -REP C13 C13 C CR66 0 -0.862 -10.178 24.620 -REP C14 C14 C CR16 0 -0.159 -10.440 23.435 -REP C15 C15 C CR16 0 1.092 -9.945 23.267 -REP C16 C16 C CR16 0 1.654 -9.176 24.294 -REP C17 C17 C CR16 0 -2.828 -10.403 26.001 -REP C18 C18 C CR16 0 -2.182 -10.671 24.858 -REP H71 H71 H H 0 -0.519 -7.573 29.557 -REP H81 H81 H H 0 -2.666 -8.354 29.985 -REP H91 H91 H H 0 -3.739 -9.640 28.392 -REP H141 H141 H H 0 -0.558 -10.960 22.760 -REP H151 H151 H H 0 1.574 -10.114 22.477 -REP H161 H161 H H 0 2.523 -8.835 24.170 -REP H171 H171 H H 0 -3.698 -10.740 26.134 -REP H181 H181 H H 0 -2.604 -11.194 24.197 +REP RE RE RE RE 6.00 1.676 -7.802 27.168 +REP N1 N1 N NRD6 1 -0.342 -8.430 27.759 +REP N2 N2 N NRD6 1 0.981 -8.969 25.444 +REP O1 O1 O O 0 3.117 -10.223 28.555 +REP O2 O2 O O 0 4.457 -6.947 25.987 +REP O3 O3 O O 0 2.327 -6.080 29.713 +REP C1 C1 C C -2 2.557 -9.282 28.016 +REP C2 C2 C C -2 3.377 -7.279 26.446 +REP C3 C3 C C -2 2.074 -6.749 28.724 +REP C7 C7 C CR16 0 -0.996 -8.175 28.882 +REP C8 C8 C CR16 0 -2.295 -8.632 29.148 +REP C9 C9 C CR16 0 -2.929 -9.380 28.210 +REP C10 C10 C CR66 0 -2.282 -9.681 27.002 +REP C11 C11 C CR66 0 -0.976 -9.179 26.821 +REP C12 C12 C CR66 0 -0.274 -9.464 25.592 +REP C13 C13 C CR66 0 -0.908 -10.240 24.598 +REP C14 C14 C CR16 0 -0.191 -10.494 23.420 +REP C15 C15 C CR16 0 1.065 -9.998 23.272 +REP C16 C16 C CR16 0 1.616 -9.237 24.313 +REP C17 C17 C CR16 0 -2.887 -10.463 25.967 +REP C18 C18 C CR16 0 -2.234 -10.728 24.825 +REP H71 H71 H H 0 -0.563 -7.657 29.538 +REP H81 H81 H H 0 -2.717 -8.423 29.963 +REP H91 H91 H H 0 -3.800 -9.697 28.367 +REP H141 H141 H H 0 -0.581 -11.007 22.735 +REP H151 H151 H H 0 1.557 -10.161 22.487 +REP H161 H161 H H 0 2.487 -8.897 24.203 +REP H171 H171 H H 0 -3.759 -10.795 26.093 +REP H181 H181 H H 0 -2.653 -11.245 24.158 loop_ _chem_comp_tree.comp_id @@ -134,11 +133,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REP RE N1 SING n 2.19 0.03 2.19 0.03 -REP RE N2 SING n 2.19 0.03 2.19 0.03 -REP RE C1 SING n 1.92 0.02 1.92 0.02 -REP RE C2 SING n 1.92 0.02 1.92 0.02 -REP RE C3 SING n 1.92 0.02 1.92 0.02 +REP RE N1 SINGLE n 2.19 0.03 2.19 0.03 +REP RE N2 SINGLE n 2.19 0.03 2.19 0.03 +REP RE C1 SINGLE n 1.92 0.02 1.92 0.02 +REP RE C2 SINGLE n 1.92 0.02 1.92 0.02 +REP RE C3 SINGLE n 1.92 0.02 1.92 0.02 REP N1 C7 DOUBLE y 1.325 0.0104 1.325 0.0104 REP N1 C11 SINGLE y 1.358 0.0123 1.358 0.0123 REP N2 C12 DOUBLE y 1.358 0.0123 1.358 0.0123 @@ -174,57 +173,61 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REP RE C1 O1 180.00 5.0 -REP RE C2 O2 180.00 5.0 -REP RE C3 O3 180.00 5.0 -REP C7 N1 C11 117.541 1.50 -REP C12 N2 C16 117.541 1.50 -REP N1 C7 C8 124.025 1.50 -REP N1 C7 H71 117.783 1.50 -REP C8 C7 H71 118.192 1.50 -REP C7 C8 C9 118.847 1.50 -REP C7 C8 H81 120.469 1.50 -REP C9 C8 H81 120.684 1.50 -REP C8 C9 C10 119.906 1.50 -REP C8 C9 H91 120.215 1.50 -REP C10 C9 H91 119.879 1.50 -REP C9 C10 C11 117.382 1.50 -REP C9 C10 C17 122.953 1.50 -REP C11 C10 C17 119.665 1.50 -REP N1 C11 C10 122.294 1.50 -REP N1 C11 C12 118.538 1.50 -REP C10 C11 C12 119.168 1.50 -REP N2 C12 C11 118.538 1.50 -REP N2 C12 C13 122.294 1.50 -REP C11 C12 C13 119.168 1.50 -REP C12 C13 C14 117.382 1.50 -REP C12 C13 C18 119.665 1.50 -REP C14 C13 C18 122.953 1.50 -REP C13 C14 C15 119.906 1.50 -REP C13 C14 H141 119.879 1.50 -REP C15 C14 H141 120.215 1.50 -REP C14 C15 C16 118.847 1.50 -REP C14 C15 H151 120.684 1.50 -REP C16 C15 H151 120.469 1.50 -REP N2 C16 C15 124.025 1.50 -REP N2 C16 H161 117.783 1.50 -REP C15 C16 H161 118.192 1.50 -REP C10 C17 C18 121.167 1.50 -REP C10 C17 H171 119.198 1.50 -REP C18 C17 H171 119.635 1.50 -REP C13 C18 C17 121.167 1.50 -REP C13 C18 H181 119.198 1.50 -REP C17 C18 H181 119.635 1.50 -REP N1 RE N2 81.495 4.582 -REP N1 RE C1 95.009 3.187 -REP N1 RE C3 95.009 3.187 -REP N1 RE C2 174.277 2.882 -REP N2 RE C1 95.009 3.187 -REP N2 RE C3 174.277 2.882 -REP N2 RE C2 95.009 3.187 -REP C1 RE C3 88.361 1.721 -REP C1 RE C2 88.361 1.721 -REP C3 RE C2 88.361 1.721 +REP RE N1 C7 121.2295 5.0 +REP RE N1 C11 121.2295 5.0 +REP RE N2 C12 121.2295 5.0 +REP RE N2 C16 121.2295 5.0 +REP RE C1 O1 180.00 5.0 +REP RE C2 O2 180.00 5.0 +REP RE C3 O3 180.00 5.0 +REP C7 N1 C11 117.541 1.50 +REP C12 N2 C16 117.541 1.50 +REP N1 C7 C8 124.025 1.50 +REP N1 C7 H71 117.783 1.50 +REP C8 C7 H71 118.192 1.50 +REP C7 C8 C9 118.847 1.50 +REP C7 C8 H81 120.469 1.50 +REP C9 C8 H81 120.684 1.50 +REP C8 C9 C10 119.906 1.50 +REP C8 C9 H91 120.215 1.50 +REP C10 C9 H91 119.879 1.50 +REP C9 C10 C11 117.382 1.50 +REP C9 C10 C17 122.953 1.50 +REP C11 C10 C17 119.665 1.50 +REP N1 C11 C10 122.294 1.50 +REP N1 C11 C12 118.538 1.50 +REP C10 C11 C12 119.168 1.50 +REP N2 C12 C11 118.538 1.50 +REP N2 C12 C13 122.294 1.50 +REP C11 C12 C13 119.168 1.50 +REP C12 C13 C14 117.382 1.50 +REP C12 C13 C18 119.665 1.50 +REP C14 C13 C18 122.953 1.50 +REP C13 C14 C15 119.906 1.50 +REP C13 C14 H141 119.879 1.50 +REP C15 C14 H141 120.215 1.50 +REP C14 C15 C16 118.847 1.50 +REP C14 C15 H151 120.684 1.50 +REP C16 C15 H151 120.469 1.50 +REP N2 C16 C15 124.025 1.50 +REP N2 C16 H161 117.783 1.50 +REP C15 C16 H161 118.192 1.50 +REP C10 C17 C18 121.167 1.50 +REP C10 C17 H171 119.198 1.50 +REP C18 C17 H171 119.635 1.50 +REP C13 C18 C17 121.167 1.50 +REP C13 C18 H181 119.198 1.50 +REP C17 C18 H181 119.635 1.50 +REP N1 RE N2 81.5 4.58 +REP N1 RE C2 174.28 2.88 +REP N1 RE C3 95.01 3.19 +REP N1 RE C1 95.01 3.19 +REP N2 RE C2 95.01 3.19 +REP N2 RE C3 174.28 2.88 +REP N2 RE C1 95.01 3.19 +REP C2 RE C3 88.36 1.72 +REP C2 RE C1 88.36 1.72 +REP C3 RE C1 88.36 1.72 loop_ _chem_comp_tor.comp_id @@ -236,40 +239,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -REP const_49 C10 C11 N1 C7 0.000 0.0 1 -REP const_21 C8 C7 N1 C11 0.000 0.0 1 -REP const_31 C11 C10 C9 C8 0.000 0.0 1 -REP const_34 C17 C10 C9 H91 0.000 0.0 1 -REP const_sp2_sp2_1 C9 C10 C11 N1 0.000 0.0 1 -REP const_sp2_sp2_4 C17 C10 C11 C12 0.000 0.0 1 -REP const_53 C11 C10 C17 C18 0.000 0.0 1 -REP const_56 C9 C10 C17 H171 0.000 0.0 1 -REP const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 -REP const_sp2_sp2_8 N1 C11 C12 N2 0.000 0.0 1 -REP const_sp2_sp2_9 N2 C12 C13 C14 0.000 0.0 1 -REP const_12 C11 C12 C13 C18 0.000 0.0 1 -REP const_37 C12 C13 C14 C15 0.000 0.0 1 -REP const_40 C18 C13 C14 H141 0.000 0.0 1 -REP const_13 C12 C13 C18 C17 0.000 0.0 1 -REP const_16 C14 C13 C18 H181 0.000 0.0 1 -REP const_41 C13 C14 C15 C16 0.000 0.0 1 -REP const_44 H141 C14 C15 H151 0.000 0.0 1 -REP const_45 C14 C15 C16 N2 0.000 0.0 1 -REP const_48 H151 C15 C16 H161 0.000 0.0 1 -REP const_17 C10 C17 C18 C13 0.000 0.0 1 -REP const_20 H171 C17 C18 H181 0.000 0.0 1 -REP const_35 C13 C12 N2 C16 0.000 0.0 1 -REP const_51 C15 C16 N2 C12 0.000 0.0 1 -REP const_23 N1 C7 C8 C9 0.000 0.0 1 -REP const_26 H71 C7 C8 H81 0.000 0.0 1 -REP const_27 C7 C8 C9 C10 0.000 0.0 1 -REP const_30 H81 C8 C9 H91 0.000 0.0 1 +REP const_0 C10 C11 N1 C7 0.000 0.0 1 +REP const_1 C8 C7 N1 C11 0.000 0.0 1 +REP const_2 C11 C10 C9 C8 0.000 0.0 1 +REP const_3 C9 C10 C11 N1 0.000 0.0 1 +REP const_4 C9 C10 C17 C18 180.000 0.0 1 +REP const_5 N1 C11 C12 N2 0.000 0.0 1 +REP const_6 N2 C12 C13 C14 0.000 0.0 1 +REP const_7 C12 C13 C14 C15 0.000 0.0 1 +REP const_8 C12 C13 C18 C17 0.000 0.0 1 +REP const_9 C13 C14 C15 C16 0.000 0.0 1 +REP const_10 C14 C15 C16 N2 0.000 0.0 1 +REP const_11 C10 C17 C18 C13 0.000 0.0 1 +REP const_12 C11 C12 N2 C16 180.000 0.0 1 +REP const_13 C15 C16 N2 C12 0.000 0.0 1 +REP const_14 N1 C7 C8 C9 0.000 0.0 1 +REP const_15 C7 C8 C9 C10 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +REP plan-4 RE 0.060 +REP plan-4 N1 0.060 +REP plan-4 C7 0.060 +REP plan-4 C11 0.060 +REP plan-5 RE 0.060 +REP plan-5 N2 0.060 +REP plan-5 C12 0.060 +REP plan-5 C16 0.060 REP plan-1 C10 0.020 REP plan-1 C11 0.020 REP plan-1 C12 0.020 @@ -334,14 +333,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -REP acedrg 288 "dictionary generator" -REP acedrg_database 12 "data source" -REP rdkit 2019.09.1 "Chemoinformatics tool" -REP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -REP servalcat 0.4.62 'optimization tool' +REP acedrg 311 'dictionary generator' +REP 'acedrg_database' 12 'data source' +REP rdkit 2019.09.1 'Chemoinformatics tool' +REP servalcat 0.4.93 'optimization tool' +REP metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/REQ.cif b/r/REQ.cif index 1782a0bf2a..4b88865d93 100644 --- a/r/REQ.cif +++ b/r/REQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level REQ REQ "(1,10 PHENANTHROLINE)-(TRI-CARBON MONOXIDE) RHENIUM (I)" NON-POLYMER 34 22 . data_comp_REQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,41 +20,41 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -REQ RE RE RE RE 6.00 9.773 -6.146 15.450 -REQ N1 N1 N NRD6 0 8.879 -4.270 16.135 -REQ N2 N2 N NRD6 0 10.815 -5.791 17.341 -REQ O1 O1 O O 0 11.968 -4.765 13.680 -REQ O2 O2 O O 0 11.111 -8.908 14.786 -REQ O3 O3 O O 0 8.028 -6.483 12.860 -REQ C1 C1 C C -2 11.113 -5.301 14.365 -REQ C2 C2 C C -2 10.590 -7.836 15.044 -REQ C3 C3 C C -2 8.703 -6.352 13.868 -REQ C7 C7 C CR16 0 7.944 -3.532 15.555 -REQ C8 C8 C CR16 0 7.437 -2.339 16.087 -REQ C9 C9 C CR6 0 7.915 -1.879 17.288 -REQ C10 C10 C CR66 0 8.940 -2.657 17.952 -REQ C11 C11 C CR66 0 9.383 -3.847 17.326 -REQ C12 C12 C CR66 0 10.408 -4.652 17.964 -REQ C13 C13 C CR66 0 10.950 -4.236 19.204 -REQ C14 C14 C CR6 0 11.972 -5.062 19.812 -REQ C15 C15 C CR16 0 12.351 -6.205 19.152 -REQ C16 C16 C CR16 0 11.750 -6.524 17.927 -REQ C17 C17 C CR16 0 9.519 -2.276 19.210 -REQ C18 C18 C CR16 0 10.469 -3.022 19.801 -REQ C19 C19 C CH3 0 7.365 -0.592 17.855 -REQ C20 C20 C CH3 0 12.622 -4.725 21.132 -REQ H10 H10 H H 0 7.597 -3.830 14.726 -REQ H11 H11 H H 0 6.770 -1.855 15.629 -REQ H12 H12 H H 0 13.014 -6.764 19.521 -REQ H13 H13 H H 0 12.030 -7.315 17.489 -REQ H14 H14 H H 0 9.234 -1.491 19.634 -REQ H15 H15 H H 0 10.820 -2.736 20.621 -REQ H16 H16 H H 0 7.079 -0.731 18.771 -REQ H17 H17 H H 0 6.604 -0.288 17.333 -REQ H18 H18 H H 0 8.053 0.091 17.838 -REQ H19 H19 H H 0 12.957 -3.815 21.112 -REQ H20 H20 H H 0 13.363 -5.327 21.310 -REQ H21 H21 H H 0 11.971 -4.807 21.846 +REQ RE RE RE RE 6.00 9.759 -6.122 15.468 +REQ N1 N1 N NRD6 1 8.897 -4.226 16.162 +REQ N2 N2 N NRD6 1 10.773 -5.760 17.382 +REQ O1 O1 O O 0 11.996 -4.768 13.730 +REQ O2 O2 O O 0 11.070 -8.901 14.818 +REQ O3 O3 O O 0 8.047 -6.430 12.854 +REQ C1 C1 C C -2 11.127 -5.294 14.406 +REQ C2 C2 C C -2 10.561 -7.822 15.071 +REQ C3 C3 C C -2 8.712 -6.311 13.869 +REQ C7 C7 C CR16 0 7.981 -3.480 15.561 +REQ C8 C8 C CR16 0 7.482 -2.277 16.080 +REQ C9 C9 C CR6 0 7.946 -1.816 17.288 +REQ C10 C10 C CR66 0 8.950 -2.603 17.972 +REQ C11 C11 C CR66 0 9.383 -3.800 17.356 +REQ C12 C12 C CR66 0 10.385 -4.619 18.007 +REQ C13 C13 C CR66 0 10.919 -4.213 19.252 +REQ C14 C14 C CR6 0 11.918 -5.060 19.867 +REQ C15 C15 C CR16 0 12.283 -6.208 19.206 +REQ C16 C16 C CR16 0 11.689 -6.513 17.973 +REQ C17 C17 C CR16 0 9.519 -2.229 19.237 +REQ C18 C18 C CR16 0 10.449 -2.990 19.843 +REQ C19 C19 C CH3 0 7.407 -0.520 17.842 +REQ C20 C20 C CH3 0 12.559 -4.736 21.195 +REQ H10 H10 H H 0 7.644 -3.778 14.728 +REQ H11 H11 H H 0 6.828 -1.787 15.609 +REQ H12 H12 H H 0 12.931 -6.781 19.581 +REQ H13 H13 H H 0 11.958 -7.309 17.536 +REQ H14 H14 H H 0 9.240 -1.439 19.657 +REQ H15 H15 H H 0 10.795 -2.709 20.666 +REQ H16 H16 H H 0 7.079 -0.659 18.744 +REQ H17 H17 H H 0 6.678 -0.191 17.291 +REQ H18 H18 H H 0 8.113 0.145 17.862 +REQ H19 H19 H H 0 12.934 -3.842 21.170 +REQ H20 H20 H H 0 13.269 -5.368 21.394 +REQ H21 H21 H H 0 11.892 -4.778 21.898 loop_ _chem_comp_tree.comp_id @@ -161,11 +160,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -REQ C3 RE SING n 1.92 0.02 1.92 0.02 -REQ C1 RE SING n 1.92 0.02 1.92 0.02 -REQ C2 RE SING n 1.92 0.02 1.92 0.02 -REQ RE N1 SING n 2.19 0.03 2.19 0.03 -REQ RE N2 SING n 2.19 0.03 2.19 0.03 +REQ C3 RE SINGLE n 1.92 0.02 1.92 0.02 +REQ C1 RE SINGLE n 1.92 0.02 1.92 0.02 +REQ C2 RE SINGLE n 1.92 0.02 1.92 0.02 +REQ RE N1 SINGLE n 2.19 0.03 2.19 0.03 +REQ RE N2 SINGLE n 2.19 0.03 2.19 0.03 REQ O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 REQ O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 REQ O2 C2 DOUBLE n 1.220 0.0200 1.220 0.0200 @@ -207,69 +206,73 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -REQ RE C3 O3 180.00 5.0 -REQ RE C1 O1 180.00 5.0 -REQ RE C2 O2 180.00 5.0 -REQ C7 N1 C11 117.118 1.50 -REQ C16 N2 C12 117.118 1.50 -REQ C8 C7 N1 124.049 1.50 -REQ C8 C7 H10 118.133 1.50 -REQ N1 C7 H10 117.817 1.50 -REQ C7 C8 C9 119.498 1.50 -REQ C7 C8 H11 120.699 1.50 -REQ C9 C8 H11 119.803 1.50 -REQ C8 C9 C19 119.895 3.00 -REQ C8 C9 C10 118.661 1.50 -REQ C19 C9 C10 121.444 1.50 -REQ C9 C10 C11 118.730 1.93 -REQ C9 C10 C17 121.707 1.50 -REQ C11 C10 C17 119.563 1.50 -REQ N1 C11 C10 121.943 1.50 -REQ N1 C11 C12 119.067 1.50 -REQ C10 C11 C12 118.990 1.50 -REQ C11 C12 N2 119.067 1.50 -REQ C11 C12 C13 118.990 1.50 -REQ N2 C12 C13 121.943 1.50 -REQ C12 C13 C18 119.563 1.50 -REQ C12 C13 C14 118.730 1.93 -REQ C18 C13 C14 121.707 1.50 -REQ C15 C14 C13 118.661 1.50 -REQ C15 C14 C20 119.895 3.00 -REQ C13 C14 C20 121.444 1.50 -REQ C16 C15 C14 119.498 1.50 -REQ C16 C15 H12 120.699 1.50 -REQ C14 C15 H12 119.803 1.50 -REQ N2 C16 C15 124.049 1.50 -REQ N2 C16 H13 117.817 1.50 -REQ C15 C16 H13 118.133 1.50 -REQ C10 C17 C18 121.447 1.50 -REQ C10 C17 H14 119.047 1.50 -REQ C18 C17 H14 119.506 1.50 -REQ C17 C18 C13 121.447 1.50 -REQ C17 C18 H15 119.506 1.50 -REQ C13 C18 H15 119.047 1.50 -REQ C9 C19 H16 109.753 1.50 -REQ C9 C19 H17 109.753 1.50 -REQ C9 C19 H18 109.753 1.50 -REQ H16 C19 H17 109.207 2.17 -REQ H16 C19 H18 109.207 2.17 -REQ H17 C19 H18 109.207 2.17 -REQ C14 C20 H19 109.753 1.50 -REQ C14 C20 H20 109.753 1.50 -REQ C14 C20 H21 109.753 1.50 -REQ H19 C20 H20 109.207 2.17 -REQ H19 C20 H21 109.207 2.17 -REQ H20 C20 H21 109.207 2.17 -REQ N1 RE N2 81.495 4.582 -REQ N1 RE C1 95.009 3.187 -REQ N1 RE C2 174.277 2.882 -REQ N1 RE C3 95.009 3.187 -REQ N2 RE C1 95.009 3.187 -REQ N2 RE C2 95.009 3.187 -REQ N2 RE C3 174.277 2.882 -REQ C1 RE C2 88.361 1.721 -REQ C1 RE C3 88.361 1.721 -REQ C2 RE C3 88.361 1.721 +REQ RE C3 O3 180.00 5.0 +REQ RE C1 O1 180.00 5.0 +REQ RE C2 O2 180.00 5.0 +REQ RE N1 C7 121.4410 5.0 +REQ RE N1 C11 121.4410 5.0 +REQ RE N2 C16 121.4410 5.0 +REQ RE N2 C12 121.4410 5.0 +REQ C7 N1 C11 117.118 1.50 +REQ C16 N2 C12 117.118 1.50 +REQ C8 C7 N1 124.049 1.50 +REQ C8 C7 H10 118.133 1.50 +REQ N1 C7 H10 117.817 1.50 +REQ C7 C8 C9 119.498 1.50 +REQ C7 C8 H11 120.699 1.50 +REQ C9 C8 H11 119.803 1.50 +REQ C8 C9 C19 119.895 3.00 +REQ C8 C9 C10 118.661 1.50 +REQ C19 C9 C10 121.444 1.50 +REQ C9 C10 C11 118.730 1.93 +REQ C9 C10 C17 121.707 1.50 +REQ C11 C10 C17 119.563 1.50 +REQ N1 C11 C10 121.943 1.50 +REQ N1 C11 C12 119.067 1.50 +REQ C10 C11 C12 118.990 1.50 +REQ C11 C12 N2 119.067 1.50 +REQ C11 C12 C13 118.990 1.50 +REQ N2 C12 C13 121.943 1.50 +REQ C12 C13 C18 119.563 1.50 +REQ C12 C13 C14 118.730 1.93 +REQ C18 C13 C14 121.707 1.50 +REQ C15 C14 C13 118.661 1.50 +REQ C15 C14 C20 119.895 3.00 +REQ C13 C14 C20 121.444 1.50 +REQ C16 C15 C14 119.498 1.50 +REQ C16 C15 H12 120.699 1.50 +REQ C14 C15 H12 119.803 1.50 +REQ N2 C16 C15 124.049 1.50 +REQ N2 C16 H13 117.817 1.50 +REQ C15 C16 H13 118.133 1.50 +REQ C10 C17 C18 121.447 1.50 +REQ C10 C17 H14 119.047 1.50 +REQ C18 C17 H14 119.506 1.50 +REQ C17 C18 C13 121.447 1.50 +REQ C17 C18 H15 119.506 1.50 +REQ C13 C18 H15 119.047 1.50 +REQ C9 C19 H16 109.753 1.50 +REQ C9 C19 H17 109.753 1.50 +REQ C9 C19 H18 109.753 1.50 +REQ H16 C19 H17 109.207 2.17 +REQ H16 C19 H18 109.207 2.17 +REQ H17 C19 H18 109.207 2.17 +REQ C14 C20 H19 109.753 1.50 +REQ C14 C20 H20 109.753 1.50 +REQ C14 C20 H21 109.753 1.50 +REQ H19 C20 H20 109.207 2.17 +REQ H19 C20 H21 109.207 2.17 +REQ H20 C20 H21 109.207 2.17 +REQ N1 RE N2 81.5 4.58 +REQ N1 RE C1 95.01 3.19 +REQ N1 RE C2 174.28 2.88 +REQ N1 RE C3 95.01 3.19 +REQ N2 RE C1 95.01 3.19 +REQ N2 RE C2 95.01 3.19 +REQ N2 RE C3 174.28 2.88 +REQ C1 RE C2 88.36 1.72 +REQ C1 RE C3 88.36 1.72 +REQ C2 RE C3 88.36 1.72 loop_ _chem_comp_tor.comp_id @@ -281,42 +284,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -REQ const_49 C10 C11 N1 C7 0.000 0.0 1 -REQ const_21 C8 C7 N1 C11 0.000 0.0 1 -REQ const_31 C11 C10 C9 C8 0.000 0.0 1 -REQ const_34 C17 C10 C9 C19 0.000 0.0 1 -REQ sp2_sp3_1 C8 C9 C19 H16 150.000 20.0 6 -REQ const_sp2_sp2_1 C9 C10 C11 N1 0.000 0.0 1 -REQ const_sp2_sp2_4 C17 C10 C11 C12 0.000 0.0 1 -REQ const_53 C11 C10 C17 C18 0.000 0.0 1 -REQ const_56 C9 C10 C17 H14 0.000 0.0 1 -REQ const_sp2_sp2_5 C10 C11 C12 C13 0.000 0.0 1 -REQ const_sp2_sp2_8 N1 C11 C12 N2 0.000 0.0 1 -REQ const_sp2_sp2_9 C11 C12 C13 C18 0.000 0.0 1 -REQ const_12 N2 C12 C13 C14 0.000 0.0 1 -REQ const_45 C12 C13 C14 C15 0.000 0.0 1 -REQ const_48 C18 C13 C14 C20 0.000 0.0 1 -REQ const_13 C12 C13 C18 C17 0.000 0.0 1 -REQ const_16 C14 C13 C18 H15 0.000 0.0 1 -REQ const_41 C13 C14 C15 C16 0.000 0.0 1 -REQ const_44 C20 C14 C15 H12 0.000 0.0 1 -REQ sp2_sp3_7 C15 C14 C20 H19 150.000 20.0 6 -REQ const_37 C14 C15 C16 N2 0.000 0.0 1 -REQ const_40 H12 C15 C16 H13 0.000 0.0 1 -REQ const_17 C10 C17 C18 C13 0.000 0.0 1 -REQ const_20 H14 C17 C18 H15 0.000 0.0 1 -REQ const_51 C13 C12 N2 C16 0.000 0.0 1 -REQ const_35 C15 C16 N2 C12 0.000 0.0 1 -REQ const_23 N1 C7 C8 C9 0.000 0.0 1 -REQ const_26 H10 C7 C8 H11 0.000 0.0 1 -REQ const_27 C7 C8 C9 C10 0.000 0.0 1 -REQ const_30 H11 C8 C9 C19 0.000 0.0 1 +REQ const_0 C10 C11 N1 C7 0.000 0.0 1 +REQ const_1 C8 C7 N1 C11 0.000 0.0 1 +REQ const_2 C11 C10 C9 C19 180.000 0.0 1 +REQ sp2_sp3_1 C8 C9 C19 H16 150.000 20.0 6 +REQ const_3 C9 C10 C11 N1 0.000 0.0 1 +REQ const_4 C9 C10 C17 C18 180.000 0.0 1 +REQ const_5 N1 C11 C12 N2 0.000 0.0 1 +REQ const_6 C11 C12 C13 C18 0.000 0.0 1 +REQ const_7 C12 C13 C14 C20 180.000 0.0 1 +REQ const_8 C12 C13 C18 C17 0.000 0.0 1 +REQ const_9 C20 C14 C15 C16 180.000 0.0 1 +REQ sp2_sp3_2 C15 C14 C20 H19 150.000 20.0 6 +REQ const_10 C14 C15 C16 N2 0.000 0.0 1 +REQ const_11 C10 C17 C18 C13 0.000 0.0 1 +REQ const_12 C11 C12 N2 C16 180.000 0.0 1 +REQ const_13 C15 C16 N2 C12 0.000 0.0 1 +REQ const_14 N1 C7 C8 C9 0.000 0.0 1 +REQ const_15 C7 C8 C9 C19 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +REQ plan-4 RE 0.060 +REQ plan-4 N1 0.060 +REQ plan-4 C7 0.060 +REQ plan-4 C11 0.060 +REQ plan-5 RE 0.060 +REQ plan-5 N2 0.060 +REQ plan-5 C16 0.060 +REQ plan-5 C12 0.060 REQ plan-1 C10 0.020 REQ plan-1 C11 0.020 REQ plan-1 C12 0.020 @@ -381,14 +380,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -REQ acedrg 288 "dictionary generator" -REQ acedrg_database 12 "data source" -REQ rdkit 2019.09.1 "Chemoinformatics tool" -REQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -REQ servalcat 0.4.62 'optimization tool' +REQ acedrg 311 'dictionary generator' +REQ 'acedrg_database' 12 'data source' +REQ rdkit 2019.09.1 'Chemoinformatics tool' +REQ servalcat 0.4.93 'optimization tool' +REQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RFA.cif b/r/RFA.cif index 267a788752..57e5bf1338 100644 --- a/r/RFA.cif +++ b/r/RFA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RFA RFA "DELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 144 69 . data_comp_RFA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,151 +20,151 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RFA RU RU RU RU 6.00 -30.706 7.212 -42.811 -RFA N2 N2 N NRD6 -1 -28.935 8.172 -43.347 -RFA C3 C3 C CH2 0 -27.549 7.856 -42.987 -RFA C4 C4 C CH2 0 -26.532 8.966 -43.176 -RFA C5 C5 C CR16 0 -27.016 10.155 -43.915 -RFA C6 C6 C CR16 0 -28.284 10.258 -44.368 -RFA C7 C7 C CR6 0 -29.248 9.171 -44.161 -RFA C8 C8 C CR6 0 -30.604 9.138 -44.792 -RFA C9 C9 C CH2 0 -30.902 9.687 -46.163 -RFA C10 C10 C CH2 0 -32.327 10.228 -46.246 -RFA C11 C11 C CR16 0 -33.227 9.830 -45.138 -RFA C12 C12 C CR16 0 -32.809 9.069 -44.138 -RFA N13 N13 N NRD6 -1 -31.561 8.559 -44.078 -RFA N14 N14 N NRD6 -1 -30.280 5.773 -44.287 -RFA C15 C15 C CH2 0 -30.468 5.718 -45.749 -RFA C16 C16 C CH2 0 -29.377 4.893 -46.397 -RFA C17 C17 C CR6 0 -29.183 3.555 -45.712 -RFA C18 C18 C CR16 0 -29.615 3.349 -44.465 -RFA C19 C19 C CH1 0 -30.171 4.439 -43.585 -RFA C20 C20 C CH1 0 -29.531 4.508 -42.171 -RFA C21 C21 C CH2 0 -28.044 4.158 -42.019 -RFA C22 C22 C CH1 0 -27.348 4.736 -40.765 -RFA C23 C23 C CH2 0 -28.334 5.051 -39.636 -RFA C24 C24 C CH2 0 -29.473 5.939 -40.081 -RFA N25 N25 N NRD6 -1 -29.783 5.846 -41.542 -RFA N26 N26 N NRD6 -1 -31.045 8.491 -41.254 -RFA C27 C27 C CH2 0 -30.255 9.621 -40.751 -RFA C28 C28 C CH2 0 -30.826 10.258 -39.491 -RFA C29 C29 C CH2 0 -32.294 10.417 -39.547 -RFA C30 C30 C CH2 0 -33.048 9.152 -39.990 -RFA C31 C31 C CR6 0 -32.232 8.171 -40.798 -RFA C32 C32 C CR6 0 -32.719 6.802 -41.135 -RFA C33 C33 C CH2 0 -33.325 5.851 -40.130 -RFA C34 C34 C CH2 0 -34.079 4.676 -40.770 -RFA C35 C35 C CH2 0 -34.664 4.984 -42.094 -RFA C36 C36 C CH2 0 -33.695 5.693 -43.041 -RFA N37 N37 N NRD6 -1 -32.598 6.407 -42.375 -RFA C38 C38 C CH3 0 -28.500 2.488 -46.528 -RFA C39 C39 C CH2 0 -26.128 3.902 -40.277 -RFA C40 C40 C CH1 0 -24.939 4.639 -39.577 -RFA C41 C41 C CH1 0 -24.371 3.833 -38.384 -RFA C42 C42 C CH1 0 -22.950 4.206 -37.996 -RFA C43 C43 C CH1 0 -21.944 4.087 -39.175 -RFA C44 C44 C CH1 0 -22.585 4.358 -40.570 -RFA C45 C45 C CH1 0 -23.838 5.219 -40.506 -RFA F46 F46 F F 0 -25.193 4.040 -37.270 -RFA F47 F47 F F 0 -23.002 5.482 -37.414 -RFA F48 F48 F F 0 -21.724 4.965 -41.496 -RFA F49 F49 F F 0 -24.291 5.395 -41.821 -RFA C50 C50 C CH1 0 -20.528 4.686 -38.859 -RFA C51 C51 C CH1 0 -19.351 3.972 -39.574 -RFA C52 C52 C CH1 0 -17.956 4.404 -39.124 -RFA C53 C53 C CH1 0 -17.923 5.712 -38.312 -RFA C54 C54 C CH1 0 -18.927 6.729 -38.873 -RFA C55 C55 C CH1 0 -20.369 6.235 -38.901 -RFA F56 F56 F F 0 -19.439 2.584 -39.389 -RFA F57 F57 F F 0 -17.395 3.379 -38.348 -RFA F58 F58 F F 0 -18.886 7.896 -38.099 -RFA F59 F59 F F 0 -20.952 6.821 -40.032 -RFA N60 N60 N N31 0 -18.080 5.515 -36.844 -RFA C61 C61 C CH1 0 -17.330 6.249 -35.792 -RFA C62 C62 C CH2 0 -19.103 6.042 -33.958 -RFA C63 C63 C CH1 0 -18.320 7.031 -34.856 -RFA C64 C64 C CH2 0 -17.524 8.011 -33.960 -RFA C65 C65 C CH1 0 -16.530 7.210 -33.074 -RFA C66 C66 C CH1 0 -16.344 5.434 -34.874 -RFA C67 C67 C CH2 0 -15.546 6.415 -33.979 -RFA C68 C68 C CH2 0 -17.127 4.453 -33.966 -RFA C69 C69 C CH1 0 -18.109 5.251 -33.064 -RFA C70 C70 C CH2 0 -17.314 6.231 -32.173 -RFA H31 H31 H H 0 -27.272 7.078 -43.515 -RFA H32 H32 H H 0 -27.544 7.587 -42.047 -RFA H41 H41 H H 0 -25.757 8.611 -43.655 -RFA H42 H42 H H 0 -26.218 9.265 -42.301 -RFA H51 H51 H H 0 -26.410 10.863 -44.081 -RFA H61 H61 H H 0 -28.536 11.026 -44.852 -RFA H91 H91 H H 0 -30.779 8.974 -46.827 -RFA H92 H92 H H 0 -30.268 10.405 -46.376 -RFA H101 H101 H H 0 -32.723 9.933 -47.101 -RFA H102 H102 H H 0 -32.283 11.214 -46.282 -RFA H111 H111 H H 0 -34.121 10.142 -45.151 -RFA H121 H121 H H 0 -33.414 8.870 -43.447 -RFA H151 H151 H H 0 -30.452 6.622 -46.109 -RFA H152 H152 H H 0 -31.343 5.328 -45.950 -RFA H161 H161 H H 0 -28.530 5.385 -46.368 -RFA H162 H162 H H 0 -29.598 4.744 -47.342 -RFA H181 H181 H H 0 -29.553 2.475 -44.095 -RFA H119 H119 H H 0 -31.103 4.147 -43.452 -RFA H220 H220 H H 0 -30.030 3.860 -41.613 -RFA H211 H211 H H 0 -27.560 4.484 -42.806 -RFA H212 H212 H H 0 -27.959 3.182 -42.006 -RFA H222 H222 H H 0 -26.995 5.603 -41.056 -RFA H231 H231 H H 0 -27.854 5.499 -38.909 -RFA H232 H232 H H 0 -28.696 4.214 -39.279 -RFA H241 H241 H H 0 -29.260 6.849 -39.879 -RFA H242 H242 H H 0 -30.263 5.706 -39.594 -RFA H271 H271 H H 0 -30.200 10.294 -41.454 -RFA H272 H272 H H 0 -29.350 9.307 -40.570 -RFA H281 H281 H H 0 -30.412 11.126 -39.368 -RFA H282 H282 H H 0 -30.590 9.703 -38.731 -RFA H291 H291 H H 0 -32.509 11.142 -40.160 -RFA H292 H292 H H 0 -32.614 10.679 -38.666 -RFA H301 H301 H H 0 -33.825 9.421 -40.520 -RFA H302 H302 H H 0 -33.385 8.699 -39.192 -RFA H331 H331 H H 0 -33.943 6.344 -39.555 -RFA H332 H332 H H 0 -32.614 5.498 -39.560 -RFA H341 H341 H H 0 -34.792 4.397 -40.169 -RFA H342 H342 H H 0 -33.469 3.924 -40.863 -RFA H351 H351 H H 0 -35.444 5.549 -41.976 -RFA H352 H352 H H 0 -34.956 4.160 -42.515 -RFA H361 H361 H H 0 -34.191 6.335 -43.581 -RFA H362 H362 H H 0 -33.306 5.036 -43.648 -RFA H381 H381 H H 0 -28.154 1.797 -45.945 -RFA H382 H382 H H 0 -27.762 2.871 -47.024 -RFA H383 H383 H H 0 -29.133 2.097 -47.146 -RFA H391 H391 H H 0 -25.766 3.418 -41.052 -RFA H392 H392 H H 0 -26.472 3.216 -39.662 -RFA H440 H440 H H 0 -25.314 5.442 -39.147 -RFA H441 H441 H H 0 -24.389 2.857 -38.604 -RFA H442 H442 H H 0 -22.657 3.567 -37.285 -RFA H443 H443 H H 0 -21.838 3.101 -39.204 -RFA H444 H444 H H 0 -22.847 3.475 -40.960 -RFA H445 H445 H H 0 -23.579 6.122 -40.160 -RFA H550 H550 H H 0 -20.366 4.476 -37.902 -RFA H551 H551 H H 0 -19.423 4.152 -40.555 -RFA H552 H552 H H 0 -17.389 4.522 -39.939 -RFA H553 H553 H H 0 -17.026 6.100 -38.469 -RFA H554 H554 H H 0 -18.656 6.970 -39.805 -RFA H555 H555 H H 0 -20.829 6.612 -38.098 -RFA H601 H601 H H 0 -18.236 4.676 -36.630 -RFA H611 H611 H H 0 -16.778 6.935 -36.261 -RFA H621 H621 H H 0 -19.623 5.416 -34.520 -RFA H622 H622 H H 0 -19.743 6.540 -33.390 -RFA H631 H631 H H 0 -18.955 7.540 -35.409 -RFA H641 H641 H H 0 -18.147 8.525 -33.388 -RFA H642 H642 H H 0 -17.029 8.657 -34.523 -RFA H651 H651 H H 0 -16.016 7.840 -32.504 -RFA H661 H661 H H 0 -15.719 4.926 -35.438 -RFA H671 H671 H H 0 -14.904 5.912 -33.419 -RFA H672 H672 H H 0 -15.028 7.040 -34.545 -RFA H681 H681 H H 0 -16.495 3.939 -33.404 -RFA H682 H682 H H 0 -17.630 3.808 -34.522 -RFA H691 H691 H H 0 -18.614 4.619 -32.489 -RFA H701 H701 H H 0 -17.932 6.731 -31.589 -RFA H702 H702 H H 0 -16.690 5.731 -31.595 +RFA RU RU RU RU 6.00 -30.492 7.425 -43.069 +RFA N2 N2 N NRD6 -1 -28.939 8.499 -43.941 +RFA C3 C3 C CH2 0 -27.520 8.161 -43.763 +RFA C4 C4 C CH2 0 -26.513 9.121 -44.366 +RFA C5 C5 C CR16 0 -27.078 10.177 -45.235 +RFA C6 C6 C CR16 0 -28.407 10.367 -45.382 +RFA C7 C7 C CR6 0 -29.378 9.505 -44.687 +RFA C8 C8 C CR6 0 -30.867 9.692 -44.739 +RFA C9 C9 C CH2 0 -31.483 10.811 -45.540 +RFA C10 C10 C CH2 0 -33.005 10.863 -45.467 +RFA C11 C11 C CR16 0 -33.658 9.832 -44.645 +RFA C12 C12 C CR16 0 -32.961 8.911 -44.002 +RFA N13 N13 N NRD6 -1 -31.614 8.821 -44.041 +RFA N14 N14 N NRD6 -1 -30.379 6.106 -44.706 +RFA C15 C15 C CH2 0 -31.092 6.236 -45.992 +RFA C16 C16 C CH2 0 -30.240 5.743 -47.148 +RFA C17 C17 C CR6 0 -29.155 4.728 -46.817 +RFA C18 C18 C CR16 0 -28.856 4.392 -45.560 +RFA C19 C19 C CH1 0 -29.752 4.773 -44.410 +RFA C20 C20 C CH1 0 -29.306 4.670 -42.927 +RFA C21 C21 C CH2 0 -28.013 3.915 -42.617 +RFA C22 C22 C CH1 0 -27.741 3.754 -41.108 +RFA C23 C23 C CH2 0 -27.782 5.122 -40.418 +RFA C24 C24 C CH2 0 -29.013 5.923 -40.758 +RFA N25 N25 N NRD6 -1 -29.229 6.003 -42.231 +RFA N26 N26 N NRD6 -1 -30.622 8.617 -41.361 +RFA C27 C27 C CH2 0 -29.689 9.723 -41.104 +RFA C28 C28 C CH2 0 -30.082 10.649 -39.963 +RFA C29 C29 C CH2 0 -30.630 9.924 -38.808 +RFA C30 C30 C CH2 0 -31.713 8.904 -39.177 +RFA C31 C31 C CR6 0 -31.543 8.208 -40.510 +RFA C32 C32 C CR6 0 -32.382 7.031 -40.928 +RFA C33 C33 C CH2 0 -33.435 6.438 -40.017 +RFA C34 C34 C CH2 0 -34.236 5.246 -40.560 +RFA C35 C35 C CH2 0 -33.559 4.508 -41.636 +RFA C36 C36 C CH2 0 -32.975 5.438 -42.684 +RFA N37 N37 N NRD6 -1 -32.141 6.506 -42.115 +RFA C38 C38 C CH3 0 -28.421 4.153 -48.003 +RFA C39 C39 C CH2 0 -26.505 2.840 -40.825 +RFA C40 C40 C CH1 0 -25.155 3.390 -40.265 +RFA C41 C41 C CH1 0 -24.829 2.929 -38.829 +RFA C42 C42 C CH1 0 -23.620 3.649 -38.259 +RFA C43 C43 C CH1 0 -22.372 3.544 -39.173 +RFA C44 C44 C CH1 0 -22.691 3.931 -40.638 +RFA C45 C45 C CH1 0 -23.928 3.240 -41.189 +RFA F46 F46 F F 0 -25.910 3.166 -37.970 +RFA F47 F47 F F 0 -23.374 3.113 -36.989 +RFA F48 F48 F F 0 -22.877 5.315 -40.772 +RFA F49 F49 F F 0 -24.202 3.784 -42.450 +RFA C50 C50 C CH1 0 -21.054 4.187 -38.634 +RFA C51 C51 C CH1 0 -20.206 3.203 -37.793 +RFA C52 C52 C CH1 0 -19.181 3.846 -36.869 +RFA C53 C53 C CH1 0 -18.673 5.213 -37.352 +RFA C54 C54 C CH1 0 -19.814 6.213 -37.639 +RFA C55 C55 C CH1 0 -21.162 5.572 -37.944 +RFA F56 F56 F F 0 -19.535 2.351 -38.680 +RFA F57 F57 F F 0 -18.093 2.969 -36.753 +RFA F58 F58 F F 0 -19.443 7.002 -38.736 +RFA F59 F59 F F 0 -21.886 6.477 -38.732 +RFA N60 N60 N N31 0 -17.582 5.545 -36.400 +RFA C61 C61 C CH1 0 -17.347 6.692 -35.485 +RFA C62 C62 C CH2 0 -18.228 5.656 -33.316 +RFA C63 C63 C CH1 0 -18.361 6.852 -34.290 +RFA C64 C64 C CH2 0 -18.074 8.169 -33.528 +RFA C65 C65 C CH1 0 -16.635 8.127 -32.946 +RFA C66 C66 C CH1 0 -15.897 6.657 -34.871 +RFA C67 C67 C CH2 0 -15.613 7.972 -34.106 +RFA C68 C68 C CH2 0 -15.766 5.461 -33.895 +RFA C69 C69 C CH1 0 -16.788 5.622 -32.736 +RFA C70 C70 C CH2 0 -16.503 6.934 -31.973 +RFA H31 H31 H H 0 -27.376 7.271 -44.146 +RFA H32 H32 H H 0 -27.350 8.092 -42.800 +RFA H41 H41 H H 0 -25.866 8.614 -44.896 +RFA H42 H42 H H 0 -26.016 9.558 -43.647 +RFA H51 H51 H H 0 -26.481 10.742 -45.704 +RFA H61 H61 H H 0 -28.703 11.063 -45.941 +RFA H91 H91 H H 0 -31.212 10.713 -46.478 +RFA H92 H92 H H 0 -31.121 11.665 -45.218 +RFA H101 H101 H H 0 -33.357 10.805 -46.388 +RFA H102 H102 H H 0 -33.264 11.752 -45.126 +RFA H111 H111 H H 0 -34.603 9.838 -44.583 +RFA H121 H121 H H 0 -33.445 8.302 -43.487 +RFA H151 H151 H H 0 -31.328 7.170 -46.138 +RFA H152 H152 H H 0 -31.920 5.719 -45.946 +RFA H161 H161 H H 0 -29.816 6.513 -47.583 +RFA H162 H162 H H 0 -30.829 5.354 -47.831 +RFA H181 H181 H H 0 -28.064 3.897 -45.399 +RFA H119 H119 H H 0 -30.486 4.116 -44.507 +RFA H220 H220 H H 0 -30.033 4.191 -42.453 +RFA H211 H211 H H 0 -27.261 4.390 -43.028 +RFA H212 H212 H H 0 -28.064 3.026 -43.028 +RFA H222 H222 H H 0 -28.524 3.270 -40.753 +RFA H231 H231 H H 0 -26.998 5.644 -40.684 +RFA H232 H232 H H 0 -27.740 4.992 -39.448 +RFA H241 H241 H H 0 -28.910 6.810 -40.415 +RFA H242 H242 H H 0 -29.779 5.531 -40.338 +RFA H271 H271 H H 0 -29.610 10.249 -41.920 +RFA H272 H272 H H 0 -28.812 9.341 -40.915 +RFA H281 H281 H H 0 -30.739 11.282 -40.291 +RFA H282 H282 H H 0 -29.296 11.148 -39.688 +RFA H291 H291 H H 0 -31.006 10.568 -38.183 +RFA H292 H292 H H 0 -29.906 9.463 -38.350 +RFA H301 H301 H H 0 -32.580 9.357 -39.174 +RFA H302 H302 H H 0 -31.739 8.227 -38.472 +RFA H331 H331 H H 0 -34.069 7.144 -39.781 +RFA H332 H332 H H 0 -32.999 6.157 -39.188 +RFA H341 H341 H H 0 -35.094 5.568 -40.889 +RFA H342 H342 H H 0 -34.419 4.633 -39.827 +RFA H351 H351 H H 0 -34.190 3.911 -42.068 +RFA H352 H352 H H 0 -32.843 3.972 -41.262 +RFA H361 H361 H H 0 -33.698 5.849 -43.192 +RFA H362 H362 H H 0 -32.437 4.916 -43.305 +RFA H381 H381 H H 0 -27.565 3.799 -47.723 +RFA H382 H382 H H 0 -28.267 4.841 -48.666 +RFA H383 H383 H H 0 -28.945 3.441 -48.394 +RFA H391 H391 H H 0 -26.299 2.363 -41.659 +RFA H392 H392 H H 0 -26.820 2.149 -40.202 +RFA H440 H440 H H 0 -25.247 4.362 -40.188 +RFA H441 H441 H H 0 -24.643 1.946 -38.836 +RFA H442 H442 H H 0 -23.864 4.613 -38.148 +RFA H443 H443 H H 0 -22.206 2.566 -39.236 +RFA H444 H444 H H 0 -21.914 3.669 -41.212 +RFA H445 H445 H H 0 -23.725 2.268 -41.304 +RFA H550 H550 H H 0 -20.480 4.350 -39.429 +RFA H551 H551 H H 0 -20.816 2.645 -37.230 +RFA H552 H552 H H 0 -19.591 3.951 -35.963 +RFA H553 H553 H H 0 -18.239 5.055 -38.228 +RFA H554 H554 H H 0 -19.937 6.816 -36.852 +RFA H555 H555 H H 0 -21.653 5.468 -37.077 +RFA H601 H601 H H 0 -16.827 5.335 -36.806 +RFA H611 H611 H H 0 -17.413 7.516 -36.038 +RFA H621 H621 H H 0 -18.420 4.811 -33.794 +RFA H622 H622 H H 0 -18.886 5.746 -32.582 +RFA H631 H631 H H 0 -19.279 6.879 -34.641 +RFA H641 H641 H H 0 -18.731 8.285 -32.797 +RFA H642 H642 H H 0 -18.167 8.940 -34.142 +RFA H651 H651 H H 0 -16.452 8.972 -32.458 +RFA H661 H661 H H 0 -15.239 6.557 -35.595 +RFA H671 H671 H H 0 -14.692 7.958 -33.744 +RFA H672 H672 H H 0 -15.684 8.742 -34.723 +RFA H681 H681 H H 0 -14.847 5.424 -33.530 +RFA H682 H682 H H 0 -15.933 4.613 -34.376 +RFA H691 H691 H H 0 -16.703 4.854 -32.113 +RFA H701 H701 H H 0 -17.143 7.036 -31.228 +RFA H702 H702 H H 0 -15.594 6.911 -31.590 loop_ _chem_comp_tree.comp_id @@ -492,12 +491,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RFA RU N2 SING n 2.07 0.06 2.07 0.06 -RFA RU N13 SING n 2.07 0.06 2.07 0.06 -RFA RU N14 SING n 2.07 0.06 2.07 0.06 -RFA RU N25 SING n 2.07 0.06 2.07 0.06 -RFA RU N26 SING n 2.07 0.06 2.07 0.06 -RFA RU N37 SING n 2.07 0.06 2.07 0.06 +RFA RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N13 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N14 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N25 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N26 SINGLE n 2.07 0.06 2.07 0.06 +RFA RU N37 SINGLE n 2.07 0.06 2.07 0.06 RFA N2 C3 SINGLE n 1.461 0.0100 1.461 0.0100 RFA N2 C7 SINGLE n 1.294 0.0200 1.294 0.0200 RFA C3 C4 SINGLE n 1.507 0.0128 1.507 0.0128 @@ -658,324 +657,336 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RFA C3 N2 C7 118.677 3.00 -RFA N2 C3 C4 111.943 3.00 -RFA N2 C3 H31 108.747 1.50 -RFA N2 C3 H32 108.747 1.50 -RFA C4 C3 H31 109.822 1.50 -RFA C4 C3 H32 109.822 1.50 -RFA H31 C3 H32 108.110 1.50 -RFA C3 C4 C5 110.905 3.00 -RFA C3 C4 H41 109.796 1.50 -RFA C3 C4 H42 109.796 1.50 -RFA C5 C4 H41 109.138 2.11 -RFA C5 C4 H42 109.138 2.11 -RFA H41 C4 H42 107.785 1.50 -RFA C4 C5 C6 121.400 3.00 -RFA C4 C5 H51 119.100 1.50 -RFA C6 C5 H51 119.499 1.50 -RFA C5 C6 C7 121.186 1.50 -RFA C5 C6 H61 119.258 1.50 -RFA C7 C6 H61 119.556 2.02 -RFA N2 C7 C6 120.848 1.50 -RFA N2 C7 C8 117.237 3.00 -RFA C6 C7 C8 121.915 3.00 -RFA C7 C8 C9 120.717 3.00 -RFA C7 C8 N13 117.421 3.00 -RFA C9 C8 N13 121.861 1.50 -RFA C8 C9 C10 110.612 1.95 -RFA C8 C9 H91 109.102 1.50 -RFA C8 C9 H92 109.102 1.50 -RFA C10 C9 H91 110.000 2.32 -RFA C10 C9 H92 110.000 2.32 -RFA H91 C9 H92 107.762 1.50 -RFA C9 C10 C11 114.506 3.00 -RFA C9 C10 H101 109.893 3.00 -RFA C9 C10 H102 109.893 3.00 -RFA C11 C10 H101 109.231 1.50 -RFA C11 C10 H102 109.231 1.50 -RFA H101 C10 H102 107.975 3.00 -RFA C10 C11 C12 121.667 3.00 -RFA C10 C11 H111 118.406 2.15 -RFA C12 C11 H111 119.927 1.50 -RFA C11 C12 N13 122.646 3.00 -RFA C11 C12 H121 118.472 3.00 -RFA N13 C12 H121 118.881 1.50 -RFA C8 N13 C12 116.876 3.00 -RFA C15 N14 C19 111.133 2.52 -RFA N14 C15 C16 109.396 1.50 -RFA N14 C15 H151 108.644 3.00 -RFA N14 C15 H152 108.644 3.00 -RFA C16 C15 H151 109.822 1.50 -RFA C16 C15 H152 109.822 1.50 -RFA H151 C15 H152 108.110 1.50 -RFA C15 C16 C17 112.013 3.00 -RFA C15 C16 H161 109.796 1.50 -RFA C15 C16 H162 109.796 1.50 -RFA C17 C16 H161 108.781 1.50 -RFA C17 C16 H162 108.781 1.50 -RFA H161 C16 H162 107.732 3.00 -RFA C16 C17 C18 121.736 1.78 -RFA C16 C17 C38 115.236 3.00 -RFA C18 C17 C38 123.028 1.96 -RFA C17 C18 C19 122.740 3.00 -RFA C17 C18 H181 118.662 3.00 -RFA C19 C18 H181 118.598 2.82 -RFA N14 C19 C18 113.561 3.00 -RFA N14 C19 C20 109.378 3.00 -RFA N14 C19 H119 108.335 2.43 -RFA C18 C19 C20 111.831 3.00 -RFA C18 C19 H119 108.545 2.95 -RFA C20 C19 H119 108.654 1.87 -RFA C19 C20 C21 112.583 3.00 -RFA C19 C20 N25 109.378 3.00 -RFA C19 C20 H220 109.196 1.50 -RFA C21 C20 N25 111.943 3.00 -RFA C21 C20 H220 108.939 1.69 -RFA N25 C20 H220 108.335 2.43 -RFA C20 C21 C22 112.203 1.50 -RFA C20 C21 H211 109.153 1.50 -RFA C20 C21 H212 109.153 1.50 -RFA C22 C21 H211 109.154 1.50 -RFA C22 C21 H212 109.154 1.50 -RFA H211 C21 H212 108.004 1.50 -RFA C21 C22 C23 109.566 1.50 -RFA C21 C22 C39 111.879 3.00 -RFA C21 C22 H222 107.539 2.72 -RFA C23 C22 C39 111.879 3.00 -RFA C23 C22 H222 107.539 2.72 -RFA C39 C22 H222 107.709 1.50 -RFA C22 C23 C24 109.541 2.06 -RFA C22 C23 H231 109.154 1.50 -RFA C22 C23 H232 109.154 1.50 -RFA C24 C23 H231 109.382 1.50 -RFA C24 C23 H232 109.382 1.50 -RFA H231 C23 H232 107.941 1.50 -RFA C23 C24 N25 111.177 1.81 -RFA C23 C24 H241 109.419 1.50 -RFA C23 C24 H242 109.419 1.50 -RFA N25 C24 H241 108.644 3.00 -RFA N25 C24 H242 108.644 3.00 -RFA H241 C24 H242 108.110 1.50 -RFA C20 N25 C24 111.133 2.52 -RFA C27 N26 C31 118.677 3.00 -RFA N26 C27 C28 111.829 3.00 -RFA N26 C27 H271 108.747 1.50 -RFA N26 C27 H272 108.747 1.50 -RFA C28 C27 H271 109.642 1.50 -RFA C28 C27 H272 109.642 1.50 -RFA H271 C27 H272 108.110 1.50 -RFA C27 C28 C29 110.773 2.04 -RFA C27 C28 H281 108.527 1.50 -RFA C27 C28 H282 108.527 1.50 -RFA C29 C28 H281 109.441 1.50 -RFA C29 C28 H282 109.441 1.50 -RFA H281 C28 H282 107.996 1.76 -RFA C28 C29 C30 111.674 3.00 -RFA C28 C29 H291 109.593 1.50 -RFA C28 C29 H292 109.593 1.50 -RFA C30 C29 H291 109.554 1.50 -RFA C30 C29 H292 109.554 1.50 -RFA H291 C29 H292 108.037 1.50 -RFA C29 C30 C31 112.816 2.85 -RFA C29 C30 H301 109.217 1.50 -RFA C29 C30 H302 109.217 1.50 -RFA C31 C30 H301 109.102 1.50 -RFA C31 C30 H302 109.102 1.50 -RFA H301 C30 H302 107.762 1.50 -RFA N26 C31 C30 122.351 3.00 -RFA N26 C31 C32 117.177 3.00 -RFA C30 C31 C32 120.473 3.00 -RFA C31 C32 C33 120.473 3.00 -RFA C31 C32 N37 117.177 3.00 -RFA C33 C32 N37 122.351 3.00 -RFA C32 C33 C34 112.816 2.85 -RFA C32 C33 H331 109.102 1.50 -RFA C32 C33 H332 109.102 1.50 -RFA C34 C33 H331 109.217 1.50 -RFA C34 C33 H332 109.217 1.50 -RFA H331 C33 H332 107.762 1.50 -RFA C33 C34 C35 111.674 3.00 -RFA C33 C34 H341 109.554 1.50 -RFA C33 C34 H342 109.554 1.50 -RFA C35 C34 H341 109.593 1.50 -RFA C35 C34 H342 109.593 1.50 -RFA H341 C34 H342 108.037 1.50 -RFA C34 C35 C36 110.773 2.04 -RFA C34 C35 H351 109.441 1.50 -RFA C34 C35 H352 109.441 1.50 -RFA C36 C35 H351 108.527 1.50 -RFA C36 C35 H352 108.527 1.50 -RFA H351 C35 H352 107.996 1.76 -RFA C35 C36 N37 111.829 3.00 -RFA C35 C36 H361 109.642 1.50 -RFA C35 C36 H362 109.642 1.50 -RFA N37 C36 H361 108.747 1.50 -RFA N37 C36 H362 108.747 1.50 -RFA H361 C36 H362 108.110 1.50 -RFA C32 N37 C36 118.677 3.00 -RFA C17 C38 H381 109.586 1.50 -RFA C17 C38 H382 109.586 1.50 -RFA C17 C38 H383 109.586 1.50 -RFA H381 C38 H382 109.274 3.00 -RFA H381 C38 H383 109.274 3.00 -RFA H382 C38 H383 109.274 3.00 -RFA C22 C39 C40 116.483 3.00 -RFA C22 C39 H391 107.696 1.50 -RFA C22 C39 H392 107.696 1.50 -RFA C40 C39 H391 107.985 1.50 -RFA C40 C39 H392 107.985 1.50 -RFA H391 C39 H392 107.221 1.50 -RFA C39 C40 C41 111.923 3.00 -RFA C39 C40 C45 111.923 3.00 -RFA C39 C40 H440 107.275 1.50 -RFA C41 C40 C45 110.144 1.87 -RFA C41 C40 H440 106.995 2.90 -RFA C45 C40 H440 106.995 2.90 -RFA C40 C41 C42 111.528 1.64 -RFA C40 C41 F46 110.524 2.52 -RFA C40 C41 H441 109.306 1.50 -RFA C42 C41 F46 108.740 1.50 -RFA C42 C41 H441 108.962 1.50 -RFA F46 C41 H441 108.886 1.50 -RFA C41 C42 C43 111.528 1.64 -RFA C41 C42 F47 108.740 1.50 -RFA C41 C42 H442 108.962 1.50 -RFA C43 C42 F47 110.524 2.52 -RFA C43 C42 H442 109.306 1.50 -RFA F47 C42 H442 108.886 1.50 -RFA C42 C43 C44 110.144 1.87 -RFA C42 C43 C50 113.115 1.50 -RFA C42 C43 H443 106.995 2.90 -RFA C44 C43 C50 113.115 1.50 -RFA C44 C43 H443 106.995 2.90 -RFA C50 C43 H443 107.576 1.50 -RFA C43 C44 C45 111.528 1.64 -RFA C43 C44 F48 110.524 2.52 -RFA C43 C44 H444 109.306 1.50 -RFA C45 C44 F48 108.740 1.50 -RFA C45 C44 H444 108.962 1.50 -RFA F48 C44 H444 108.886 1.50 -RFA C40 C45 C44 111.528 1.64 -RFA C40 C45 F49 110.524 2.52 -RFA C40 C45 H445 109.306 1.50 -RFA C44 C45 F49 108.740 1.50 -RFA C44 C45 H445 108.962 1.50 -RFA F49 C45 H445 108.886 1.50 -RFA C43 C50 C51 113.115 1.50 -RFA C43 C50 C55 113.115 1.50 -RFA C43 C50 H550 107.576 1.50 -RFA C51 C50 C55 110.144 1.87 -RFA C51 C50 H550 106.995 2.90 -RFA C55 C50 H550 106.995 2.90 -RFA C50 C51 C52 111.528 1.64 -RFA C50 C51 F56 110.524 2.52 -RFA C50 C51 H551 109.306 1.50 -RFA C52 C51 F56 108.740 1.50 -RFA C52 C51 H551 108.962 1.50 -RFA F56 C51 H551 108.886 1.50 -RFA C51 C52 C53 111.173 1.50 -RFA C51 C52 F57 108.740 1.50 -RFA C51 C52 H552 108.962 1.50 -RFA C53 C52 F57 109.405 1.50 -RFA C53 C52 H552 109.340 1.50 -RFA F57 C52 H552 108.886 1.50 -RFA C52 C53 C54 110.616 1.50 -RFA C52 C53 N60 111.209 3.00 -RFA C52 C53 H553 107.704 1.99 -RFA C54 C53 N60 111.209 3.00 -RFA C54 C53 H553 107.704 1.99 -RFA N60 C53 H553 108.115 1.50 -RFA C53 C54 C55 111.173 1.50 -RFA C53 C54 F58 109.405 1.50 -RFA C53 C54 H554 109.340 1.50 -RFA C55 C54 F58 108.740 1.50 -RFA C55 C54 H554 108.962 1.50 -RFA F58 C54 H554 108.886 1.50 -RFA C50 C55 C54 111.528 1.64 -RFA C50 C55 F59 110.524 2.52 -RFA C50 C55 H555 109.306 1.50 -RFA C54 C55 F59 108.740 1.50 -RFA C54 C55 H555 108.962 1.50 -RFA F59 C55 H555 108.886 1.50 -RFA C53 N60 C61 117.690 3.00 -RFA C53 N60 H601 112.405 3.00 -RFA C61 N60 H601 111.632 3.00 -RFA N60 C61 C63 112.924 2.91 -RFA N60 C61 C66 112.924 2.91 -RFA N60 C61 H611 108.178 1.50 -RFA C63 C61 C66 108.684 1.50 -RFA C63 C61 H611 107.782 1.50 -RFA C66 C61 H611 107.782 1.50 -RFA C63 C62 C69 110.017 1.50 -RFA C63 C62 H621 109.666 1.50 -RFA C63 C62 H622 109.666 1.50 -RFA C69 C62 H621 109.753 1.50 -RFA C69 C62 H622 109.753 1.50 -RFA H621 C62 H622 108.202 1.50 -RFA C61 C63 C62 109.584 1.50 -RFA C61 C63 C64 109.584 1.50 -RFA C61 C63 H631 109.541 1.50 -RFA C62 C63 C64 109.248 1.50 -RFA C62 C63 H631 109.497 1.50 -RFA C64 C63 H631 109.497 1.50 -RFA C63 C64 C65 110.017 1.50 -RFA C63 C64 H641 109.666 1.50 -RFA C63 C64 H642 109.666 1.50 -RFA C65 C64 H641 109.753 1.50 -RFA C65 C64 H642 109.753 1.50 -RFA H641 C64 H642 108.202 1.50 -RFA C64 C65 C67 109.647 1.50 -RFA C64 C65 C70 109.647 1.50 -RFA C64 C65 H651 109.507 1.50 -RFA C67 C65 C70 109.647 1.50 -RFA C67 C65 H651 109.507 1.50 -RFA C70 C65 H651 109.507 1.50 -RFA C61 C66 C67 109.584 1.50 -RFA C61 C66 C68 109.584 1.50 -RFA C61 C66 H661 109.541 1.50 -RFA C67 C66 C68 109.248 1.50 -RFA C67 C66 H661 109.497 1.50 -RFA C68 C66 H661 109.497 1.50 -RFA C65 C67 C66 110.017 1.50 -RFA C65 C67 H671 109.753 1.50 -RFA C65 C67 H672 109.753 1.50 -RFA C66 C67 H671 109.666 1.50 -RFA C66 C67 H672 109.666 1.50 -RFA H671 C67 H672 108.202 1.50 -RFA C66 C68 C69 110.017 1.50 -RFA C66 C68 H681 109.666 1.50 -RFA C66 C68 H682 109.666 1.50 -RFA C69 C68 H681 109.753 1.50 -RFA C69 C68 H682 109.753 1.50 -RFA H681 C68 H682 108.202 1.50 -RFA C62 C69 C68 109.647 1.50 -RFA C62 C69 C70 109.647 1.50 -RFA C62 C69 H691 109.507 1.50 -RFA C68 C69 C70 109.647 1.50 -RFA C68 C69 H691 109.507 1.50 -RFA C70 C69 H691 109.507 1.50 -RFA C65 C70 C69 109.536 1.50 -RFA C65 C70 H701 109.753 1.50 -RFA C65 C70 H702 109.753 1.50 -RFA C69 C70 H701 109.753 1.50 -RFA C69 C70 H702 109.753 1.50 -RFA H701 C70 H702 108.202 1.50 -RFA N2 RU N13 90.003 2.689 -RFA N2 RU N14 90.003 2.689 -RFA N2 RU N25 90.003 2.689 -RFA N2 RU N26 90.003 2.689 -RFA N2 RU N37 180.0 3.121 -RFA N13 RU N14 90.003 2.689 -RFA N13 RU N25 180.0 3.121 -RFA N13 RU N26 90.003 2.689 -RFA N13 RU N37 90.003 2.689 -RFA N14 RU N25 90.003 2.689 -RFA N14 RU N26 180.0 3.121 -RFA N14 RU N37 90.003 2.689 -RFA N25 RU N26 90.003 2.689 -RFA N25 RU N37 90.003 2.689 -RFA N26 RU N37 90.003 2.689 +RFA RU N2 C3 120.6615 5.0 +RFA RU N2 C7 120.6615 5.0 +RFA RU N13 C8 121.5620 5.0 +RFA RU N13 C12 121.5620 5.0 +RFA RU N14 C15 109.47 5.0 +RFA RU N14 C19 109.47 5.0 +RFA RU N25 C20 109.47 5.0 +RFA RU N25 C24 109.47 5.0 +RFA RU N26 C27 120.6615 5.0 +RFA RU N26 C31 120.6615 5.0 +RFA RU N37 C32 120.6615 5.0 +RFA RU N37 C36 120.6615 5.0 +RFA C3 N2 C7 118.677 3.00 +RFA N2 C3 C4 111.943 3.00 +RFA N2 C3 H31 108.747 1.50 +RFA N2 C3 H32 108.747 1.50 +RFA C4 C3 H31 109.822 1.50 +RFA C4 C3 H32 109.822 1.50 +RFA H31 C3 H32 108.110 1.50 +RFA C3 C4 C5 110.905 3.00 +RFA C3 C4 H41 109.796 1.50 +RFA C3 C4 H42 109.796 1.50 +RFA C5 C4 H41 109.138 2.11 +RFA C5 C4 H42 109.138 2.11 +RFA H41 C4 H42 107.785 1.50 +RFA C4 C5 C6 121.400 3.00 +RFA C4 C5 H51 119.100 1.50 +RFA C6 C5 H51 119.499 1.50 +RFA C5 C6 C7 121.186 1.50 +RFA C5 C6 H61 119.258 1.50 +RFA C7 C6 H61 119.556 2.02 +RFA N2 C7 C6 120.848 1.50 +RFA N2 C7 C8 117.237 3.00 +RFA C6 C7 C8 121.915 3.00 +RFA C7 C8 C9 120.717 3.00 +RFA C7 C8 N13 117.421 3.00 +RFA C9 C8 N13 121.861 1.50 +RFA C8 C9 C10 110.612 1.95 +RFA C8 C9 H91 109.102 1.50 +RFA C8 C9 H92 109.102 1.50 +RFA C10 C9 H91 110.000 2.32 +RFA C10 C9 H92 110.000 2.32 +RFA H91 C9 H92 107.762 1.50 +RFA C9 C10 C11 114.506 3.00 +RFA C9 C10 H101 109.893 3.00 +RFA C9 C10 H102 109.893 3.00 +RFA C11 C10 H101 109.231 1.50 +RFA C11 C10 H102 109.231 1.50 +RFA H101 C10 H102 107.975 3.00 +RFA C10 C11 C12 121.667 3.00 +RFA C10 C11 H111 118.406 2.15 +RFA C12 C11 H111 119.927 1.50 +RFA C11 C12 N13 122.646 3.00 +RFA C11 C12 H121 118.472 3.00 +RFA N13 C12 H121 118.881 1.50 +RFA C8 N13 C12 116.876 3.00 +RFA C15 N14 C19 111.133 2.52 +RFA N14 C15 C16 109.396 1.50 +RFA N14 C15 H151 108.644 3.00 +RFA N14 C15 H152 108.644 3.00 +RFA C16 C15 H151 109.822 1.50 +RFA C16 C15 H152 109.822 1.50 +RFA H151 C15 H152 108.110 1.50 +RFA C15 C16 C17 112.013 3.00 +RFA C15 C16 H161 109.796 1.50 +RFA C15 C16 H162 109.796 1.50 +RFA C17 C16 H161 108.781 1.50 +RFA C17 C16 H162 108.781 1.50 +RFA H161 C16 H162 107.732 3.00 +RFA C16 C17 C18 121.736 1.78 +RFA C16 C17 C38 115.236 3.00 +RFA C18 C17 C38 123.028 1.96 +RFA C17 C18 C19 122.740 3.00 +RFA C17 C18 H181 118.662 3.00 +RFA C19 C18 H181 118.598 2.82 +RFA N14 C19 C18 113.561 3.00 +RFA N14 C19 C20 109.378 3.00 +RFA N14 C19 H119 108.335 2.43 +RFA C18 C19 C20 111.831 3.00 +RFA C18 C19 H119 108.545 2.95 +RFA C20 C19 H119 108.654 1.87 +RFA C19 C20 C21 112.583 3.00 +RFA C19 C20 N25 109.378 3.00 +RFA C19 C20 H220 109.196 1.50 +RFA C21 C20 N25 111.943 3.00 +RFA C21 C20 H220 108.939 1.69 +RFA N25 C20 H220 108.335 2.43 +RFA C20 C21 C22 112.203 1.50 +RFA C20 C21 H211 109.153 1.50 +RFA C20 C21 H212 109.153 1.50 +RFA C22 C21 H211 109.154 1.50 +RFA C22 C21 H212 109.154 1.50 +RFA H211 C21 H212 108.004 1.50 +RFA C21 C22 C23 109.566 1.50 +RFA C21 C22 C39 111.879 3.00 +RFA C21 C22 H222 107.539 2.72 +RFA C23 C22 C39 111.879 3.00 +RFA C23 C22 H222 107.539 2.72 +RFA C39 C22 H222 107.709 1.50 +RFA C22 C23 C24 109.541 2.06 +RFA C22 C23 H231 109.154 1.50 +RFA C22 C23 H232 109.154 1.50 +RFA C24 C23 H231 109.382 1.50 +RFA C24 C23 H232 109.382 1.50 +RFA H231 C23 H232 107.941 1.50 +RFA C23 C24 N25 111.177 1.81 +RFA C23 C24 H241 109.419 1.50 +RFA C23 C24 H242 109.419 1.50 +RFA N25 C24 H241 108.644 3.00 +RFA N25 C24 H242 108.644 3.00 +RFA H241 C24 H242 108.110 1.50 +RFA C20 N25 C24 111.133 2.52 +RFA C27 N26 C31 118.677 3.00 +RFA N26 C27 C28 111.829 3.00 +RFA N26 C27 H271 108.747 1.50 +RFA N26 C27 H272 108.747 1.50 +RFA C28 C27 H271 109.642 1.50 +RFA C28 C27 H272 109.642 1.50 +RFA H271 C27 H272 108.110 1.50 +RFA C27 C28 C29 110.773 2.04 +RFA C27 C28 H281 108.527 1.50 +RFA C27 C28 H282 108.527 1.50 +RFA C29 C28 H281 109.441 1.50 +RFA C29 C28 H282 109.441 1.50 +RFA H281 C28 H282 107.996 1.76 +RFA C28 C29 C30 111.674 3.00 +RFA C28 C29 H291 109.593 1.50 +RFA C28 C29 H292 109.593 1.50 +RFA C30 C29 H291 109.554 1.50 +RFA C30 C29 H292 109.554 1.50 +RFA H291 C29 H292 108.037 1.50 +RFA C29 C30 C31 112.816 2.85 +RFA C29 C30 H301 109.217 1.50 +RFA C29 C30 H302 109.217 1.50 +RFA C31 C30 H301 109.102 1.50 +RFA C31 C30 H302 109.102 1.50 +RFA H301 C30 H302 107.762 1.50 +RFA N26 C31 C30 122.351 3.00 +RFA N26 C31 C32 117.177 3.00 +RFA C30 C31 C32 120.473 3.00 +RFA C31 C32 C33 120.473 3.00 +RFA C31 C32 N37 117.177 3.00 +RFA C33 C32 N37 122.351 3.00 +RFA C32 C33 C34 112.816 2.85 +RFA C32 C33 H331 109.102 1.50 +RFA C32 C33 H332 109.102 1.50 +RFA C34 C33 H331 109.217 1.50 +RFA C34 C33 H332 109.217 1.50 +RFA H331 C33 H332 107.762 1.50 +RFA C33 C34 C35 111.674 3.00 +RFA C33 C34 H341 109.554 1.50 +RFA C33 C34 H342 109.554 1.50 +RFA C35 C34 H341 109.593 1.50 +RFA C35 C34 H342 109.593 1.50 +RFA H341 C34 H342 108.037 1.50 +RFA C34 C35 C36 110.773 2.04 +RFA C34 C35 H351 109.441 1.50 +RFA C34 C35 H352 109.441 1.50 +RFA C36 C35 H351 108.527 1.50 +RFA C36 C35 H352 108.527 1.50 +RFA H351 C35 H352 107.996 1.76 +RFA C35 C36 N37 111.829 3.00 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H442 108.962 1.50 +RFA C43 C42 F47 110.524 2.52 +RFA C43 C42 H442 109.306 1.50 +RFA F47 C42 H442 108.886 1.50 +RFA C42 C43 C44 110.144 1.87 +RFA C42 C43 C50 113.115 1.50 +RFA C42 C43 H443 106.995 2.90 +RFA C44 C43 C50 113.115 1.50 +RFA C44 C43 H443 106.995 2.90 +RFA C50 C43 H443 107.576 1.50 +RFA C43 C44 C45 111.528 1.64 +RFA C43 C44 F48 110.524 2.52 +RFA C43 C44 H444 109.306 1.50 +RFA C45 C44 F48 108.740 1.50 +RFA C45 C44 H444 108.962 1.50 +RFA F48 C44 H444 108.886 1.50 +RFA C40 C45 C44 111.528 1.64 +RFA C40 C45 F49 110.524 2.52 +RFA C40 C45 H445 109.306 1.50 +RFA C44 C45 F49 108.740 1.50 +RFA C44 C45 H445 108.962 1.50 +RFA F49 C45 H445 108.886 1.50 +RFA C43 C50 C51 113.115 1.50 +RFA C43 C50 C55 113.115 1.50 +RFA C43 C50 H550 107.576 1.50 +RFA C51 C50 C55 110.144 1.87 +RFA C51 C50 H550 106.995 2.90 +RFA C55 C50 H550 106.995 2.90 +RFA C50 C51 C52 111.528 1.64 +RFA C50 C51 F56 110.524 2.52 +RFA C50 C51 H551 109.306 1.50 +RFA C52 C51 F56 108.740 1.50 +RFA C52 C51 H551 108.962 1.50 +RFA F56 C51 H551 108.886 1.50 +RFA C51 C52 C53 111.173 1.50 +RFA C51 C52 F57 108.740 1.50 +RFA C51 C52 H552 108.962 1.50 +RFA C53 C52 F57 109.405 1.50 +RFA C53 C52 H552 109.340 1.50 +RFA F57 C52 H552 108.886 1.50 +RFA C52 C53 C54 110.616 1.50 +RFA C52 C53 N60 111.209 3.00 +RFA C52 C53 H553 107.704 1.99 +RFA C54 C53 N60 111.209 3.00 +RFA C54 C53 H553 107.704 1.99 +RFA N60 C53 H553 108.115 1.50 +RFA C53 C54 C55 111.173 1.50 +RFA C53 C54 F58 109.405 1.50 +RFA C53 C54 H554 109.340 1.50 +RFA C55 C54 F58 108.740 1.50 +RFA C55 C54 H554 108.962 1.50 +RFA F58 C54 H554 108.886 1.50 +RFA C50 C55 C54 111.528 1.64 +RFA C50 C55 F59 110.524 2.52 +RFA C50 C55 H555 109.306 1.50 +RFA C54 C55 F59 108.740 1.50 +RFA C54 C55 H555 108.962 1.50 +RFA F59 C55 H555 108.886 1.50 +RFA C53 N60 C61 117.690 3.00 +RFA C53 N60 H601 112.405 3.00 +RFA C61 N60 H601 111.632 3.00 +RFA N60 C61 C63 112.924 2.91 +RFA N60 C61 C66 112.924 2.91 +RFA N60 C61 H611 108.178 1.50 +RFA C63 C61 C66 108.684 1.50 +RFA C63 C61 H611 107.782 1.50 +RFA C66 C61 H611 107.782 1.50 +RFA C63 C62 C69 110.017 1.50 +RFA C63 C62 H621 109.666 1.50 +RFA C63 C62 H622 109.666 1.50 +RFA C69 C62 H621 109.753 1.50 +RFA C69 C62 H622 109.753 1.50 +RFA H621 C62 H622 108.202 1.50 +RFA C61 C63 C62 109.584 1.50 +RFA C61 C63 C64 109.584 1.50 +RFA C61 C63 H631 109.541 1.50 +RFA C62 C63 C64 109.248 1.50 +RFA C62 C63 H631 109.497 1.50 +RFA C64 C63 H631 109.497 1.50 +RFA C63 C64 C65 110.017 1.50 +RFA C63 C64 H641 109.666 1.50 +RFA C63 C64 H642 109.666 1.50 +RFA C65 C64 H641 109.753 1.50 +RFA C65 C64 H642 109.753 1.50 +RFA H641 C64 H642 108.202 1.50 +RFA C64 C65 C67 109.647 1.50 +RFA C64 C65 C70 109.647 1.50 +RFA C64 C65 H651 109.507 1.50 +RFA C67 C65 C70 109.647 1.50 +RFA C67 C65 H651 109.507 1.50 +RFA C70 C65 H651 109.507 1.50 +RFA C61 C66 C67 109.584 1.50 +RFA C61 C66 C68 109.584 1.50 +RFA C61 C66 H661 109.541 1.50 +RFA C67 C66 C68 109.248 1.50 +RFA C67 C66 H661 109.497 1.50 +RFA C68 C66 H661 109.497 1.50 +RFA C65 C67 C66 110.017 1.50 +RFA C65 C67 H671 109.753 1.50 +RFA C65 C67 H672 109.753 1.50 +RFA C66 C67 H671 109.666 1.50 +RFA C66 C67 H672 109.666 1.50 +RFA H671 C67 H672 108.202 1.50 +RFA C66 C68 C69 110.017 1.50 +RFA C66 C68 H681 109.666 1.50 +RFA C66 C68 H682 109.666 1.50 +RFA C69 C68 H681 109.753 1.50 +RFA C69 C68 H682 109.753 1.50 +RFA H681 C68 H682 108.202 1.50 +RFA C62 C69 C68 109.647 1.50 +RFA C62 C69 C70 109.647 1.50 +RFA C62 C69 H691 109.507 1.50 +RFA C68 C69 C70 109.647 1.50 +RFA C68 C69 H691 109.507 1.50 +RFA C70 C69 H691 109.507 1.50 +RFA C65 C70 C69 109.536 1.50 +RFA C65 C70 H701 109.753 1.50 +RFA C65 C70 H702 109.753 1.50 +RFA C69 C70 H701 109.753 1.50 +RFA C69 C70 H702 109.753 1.50 +RFA H701 C70 H702 108.202 1.50 +RFA N2 RU N13 90.0 2.69 +RFA N2 RU N14 90.0 2.69 +RFA N2 RU N25 90.0 2.69 +RFA N2 RU N26 90.0 2.69 +RFA N2 RU N37 180.0 3.12 +RFA N13 RU N14 90.0 2.69 +RFA N13 RU N25 180.0 3.12 +RFA N13 RU N26 90.0 2.69 +RFA N13 RU N37 90.0 2.69 +RFA N14 RU N25 90.0 2.69 +RFA N14 RU N26 180.0 3.12 +RFA N14 RU N37 90.0 2.69 +RFA N25 RU N26 90.0 2.69 +RFA N25 RU N37 90.0 2.69 +RFA N26 RU N37 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -987,81 +998,75 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RFA sp2_sp3_49 C7 N2 C3 C4 0.000 20.0 6 -RFA sp2_sp2_19 C6 C7 N2 C3 0.000 5.0 1 -RFA sp2_sp2_5 C11 C12 N13 C8 0.000 5.0 1 -RFA sp2_sp3_13 C19 N14 C15 C16 0.000 20.0 6 -RFA sp2_sp3_58 C15 N14 C19 C18 0.000 20.0 6 -RFA sp3_sp3_10 N14 C15 C16 C17 -60.000 10.0 3 -RFA sp2_sp3_19 C38 C17 C16 C15 180.000 20.0 6 -RFA sp2_sp2_7 C16 C17 C18 C19 0.000 5.0 1 -RFA sp2_sp2_10 C38 C17 C18 H181 0.000 5.0 1 -RFA sp2_sp3_61 C16 C17 C38 H381 150.000 20.0 6 -RFA sp2_sp3_22 C17 C18 C19 N14 0.000 20.0 6 -RFA sp3_sp3_307 N14 C19 C20 C21 180.000 10.0 3 -RFA sp3_sp3_22 C19 C20 C21 C22 -60.000 10.0 3 -RFA sp2_sp3_68 C24 N25 C20 C19 120.000 20.0 6 -RFA sp3_sp3_29 C20 C21 C22 C39 60.000 10.0 3 -RFA sp3_sp3_109 N2 C3 C4 C5 -60.000 10.0 3 -RFA sp3_sp3_40 C39 C22 C23 C24 -60.000 10.0 3 -RFA sp3_sp3_316 C21 C22 C39 C40 180.000 10.0 3 -RFA sp3_sp3_46 C22 C23 C24 N25 -60.000 10.0 3 -RFA sp2_sp3_28 C20 N25 C24 C23 0.000 20.0 6 -RFA sp2_sp3_31 C31 N26 C27 C28 0.000 20.0 6 -RFA sp2_sp2_27 C30 C31 N26 C27 0.000 5.0 1 -RFA sp3_sp3_55 N26 C27 C28 C29 -60.000 10.0 3 -RFA sp3_sp3_64 C27 C28 C29 C30 60.000 10.0 3 -RFA sp3_sp3_73 C28 C29 C30 C31 -60.000 10.0 3 -RFA sp2_sp3_34 N26 C31 C30 C29 0.000 20.0 6 -RFA sp2_sp2_29 C30 C31 C32 C33 180.000 5.0 2 -RFA sp2_sp2_32 N26 C31 C32 N37 180.000 5.0 2 -RFA sp2_sp3_52 C6 C5 C4 C3 0.000 20.0 6 -RFA sp2_sp3_43 C31 C32 C33 C34 180.000 20.0 6 -RFA sp2_sp2_33 C33 C32 N37 C36 0.000 5.0 1 -RFA sp3_sp3_82 C32 C33 C34 C35 -60.000 10.0 3 -RFA sp3_sp3_91 C33 C34 C35 C36 60.000 10.0 3 -RFA sp3_sp3_100 C34 C35 C36 N37 -60.000 10.0 3 -RFA sp2_sp3_46 C32 N37 C36 C35 0.000 20.0 6 -RFA sp3_sp3_325 C22 C39 C40 C41 180.000 10.0 3 -RFA sp3_sp3_122 C39 C40 C41 F46 60.000 10.0 3 -RFA sp3_sp3_338 C39 C40 C45 F49 180.000 10.0 3 -RFA sp3_sp3_131 F46 C41 C42 F47 -60.000 10.0 3 -RFA sp2_sp2_11 C4 C5 C6 C7 0.000 5.0 1 -RFA sp2_sp2_14 H51 C5 C6 H61 0.000 5.0 1 -RFA sp3_sp3_139 F47 C42 C43 C44 -60.000 10.0 3 -RFA sp3_sp3_146 C42 C43 C44 F48 60.000 10.0 3 -RFA sp3_sp3_343 C42 C43 C50 C51 180.000 10.0 3 -RFA sp3_sp3_158 F48 C44 C45 F49 60.000 10.0 3 -RFA sp3_sp3_167 C43 C50 C51 F56 60.000 10.0 3 -RFA sp3_sp3_356 C43 C50 C55 F59 180.000 10.0 3 -RFA sp3_sp3_176 F56 C51 C52 F57 -60.000 10.0 3 -RFA sp2_sp2_15 C5 C6 C7 N2 0.000 5.0 1 -RFA sp2_sp2_18 H61 C6 C7 C8 0.000 5.0 1 -RFA sp3_sp3_185 F57 C52 C53 N60 60.000 10.0 3 -RFA sp3_sp3_194 N60 C53 C54 F58 -60.000 10.0 3 -RFA sp3_sp3_362 C52 C53 N60 C61 -60.000 10.0 3 -RFA sp3_sp3_203 F58 C54 C55 F59 60.000 10.0 3 -RFA sp3_sp3_369 C63 C61 N60 C53 60.000 10.0 3 -RFA sp3_sp3_214 N60 C61 C63 C62 180.000 10.0 3 -RFA sp3_sp3_376 N60 C61 C66 C67 60.000 10.0 3 -RFA sp2_sp2_21 C6 C7 C8 C9 180.000 5.0 2 -RFA sp2_sp2_24 N2 C7 C8 N13 180.000 5.0 2 -RFA sp3_sp3_217 C69 C62 C63 C61 -60.000 10.0 3 -RFA sp3_sp3_226 C63 C62 C69 C68 60.000 10.0 3 -RFA sp3_sp3_253 C61 C63 C64 C65 -60.000 10.0 3 -RFA sp3_sp3_262 C63 C64 C65 C67 60.000 10.0 3 -RFA sp3_sp3_271 C64 C65 C67 C66 -60.000 10.0 3 -RFA sp3_sp3_289 C64 C65 C70 C69 -60.000 10.0 3 -RFA sp3_sp3_280 C61 C66 C67 C65 60.000 10.0 3 -RFA sp3_sp3_244 C61 C66 C68 C69 60.000 10.0 3 -RFA sp3_sp3_235 C66 C68 C69 C62 -60.000 10.0 3 -RFA sp3_sp3_298 C62 C69 C70 C65 60.000 10.0 3 -RFA sp2_sp2_25 C9 C8 N13 C12 0.000 5.0 1 -RFA sp2_sp3_4 C7 C8 C9 C10 180.000 20.0 6 -RFA sp3_sp3_1 C11 C10 C9 C8 -60.000 10.0 3 -RFA sp2_sp3_7 C12 C11 C10 C9 0.000 20.0 6 -RFA sp2_sp2_1 C10 C11 C12 N13 0.000 5.0 1 -RFA sp2_sp2_4 H111 C11 C12 H121 0.000 5.0 1 +RFA sp2_sp3_1 C7 N2 C3 C4 0.000 20.0 6 +RFA sp2_sp2_1 C6 C7 N2 C3 0.000 5.0 1 +RFA sp2_sp2_2 C11 C12 N13 C8 0.000 5.0 1 +RFA sp2_sp3_2 C19 N14 C15 C16 0.000 20.0 6 +RFA sp2_sp3_3 C15 N14 C19 C18 0.000 20.0 6 +RFA sp3_sp3_1 N14 C15 C16 C17 -60.000 10.0 3 +RFA sp2_sp3_4 C38 C17 C16 C15 180.000 20.0 6 +RFA sp2_sp2_3 C38 C17 C18 C19 180.000 5.0 1 +RFA sp2_sp3_5 C16 C17 C38 H381 150.000 20.0 6 +RFA sp2_sp3_6 C17 C18 C19 N14 0.000 20.0 6 +RFA sp3_sp3_2 N14 C19 C20 C21 180.000 10.0 3 +RFA sp3_sp3_3 C19 C20 C21 C22 -60.000 10.0 3 +RFA sp2_sp3_7 C24 N25 C20 C19 120.000 20.0 6 +RFA sp3_sp3_4 C20 C21 C22 C39 60.000 10.0 3 +RFA sp3_sp3_5 N2 C3 C4 C5 -60.000 10.0 3 +RFA sp3_sp3_6 C39 C22 C23 C24 -60.000 10.0 3 +RFA sp3_sp3_7 C21 C22 C39 C40 180.000 10.0 3 +RFA sp3_sp3_8 C22 C23 C24 N25 -60.000 10.0 3 +RFA sp2_sp3_8 C20 N25 C24 C23 0.000 20.0 6 +RFA sp2_sp3_9 C31 N26 C27 C28 0.000 20.0 6 +RFA sp2_sp2_4 C30 C31 N26 C27 0.000 5.0 1 +RFA sp3_sp3_9 N26 C27 C28 C29 -60.000 10.0 3 +RFA sp3_sp3_10 C27 C28 C29 C30 60.000 10.0 3 +RFA sp3_sp3_11 C28 C29 C30 C31 -60.000 10.0 3 +RFA sp2_sp3_10 N26 C31 C30 C29 0.000 20.0 6 +RFA sp2_sp2_5 N26 C31 C32 C33 0.000 5.0 2 +RFA sp2_sp3_11 C6 C5 C4 C3 0.000 20.0 6 +RFA sp2_sp3_12 C31 C32 C33 C34 180.000 20.0 6 +RFA sp2_sp2_6 C31 C32 N37 C36 180.000 5.0 1 +RFA sp3_sp3_12 C32 C33 C34 C35 -60.000 10.0 3 +RFA sp3_sp3_13 C33 C34 C35 C36 60.000 10.0 3 +RFA sp3_sp3_14 C34 C35 C36 N37 -60.000 10.0 3 +RFA sp2_sp3_13 C32 N37 C36 C35 0.000 20.0 6 +RFA sp3_sp3_15 C22 C39 C40 C41 180.000 10.0 3 +RFA sp3_sp3_16 C39 C40 C41 F46 60.000 10.0 3 +RFA sp3_sp3_17 C39 C40 C45 F49 180.000 10.0 3 +RFA sp3_sp3_18 F46 C41 C42 F47 -60.000 10.0 3 +RFA sp2_sp2_7 C4 C5 C6 C7 0.000 5.0 1 +RFA sp3_sp3_19 F47 C42 C43 C44 -60.000 10.0 3 +RFA sp3_sp3_20 C42 C43 C44 F48 60.000 10.0 3 +RFA sp3_sp3_21 C42 C43 C50 C51 -60.000 10.0 3 +RFA sp3_sp3_22 F48 C44 C45 F49 60.000 10.0 3 +RFA sp3_sp3_23 C43 C50 C51 F56 -60.000 10.0 3 +RFA sp3_sp3_24 C43 C50 C55 F59 180.000 10.0 3 +RFA sp3_sp3_25 F56 C51 C52 F57 -60.000 10.0 3 +RFA sp2_sp2_8 C5 C6 C7 N2 0.000 5.0 1 +RFA sp3_sp3_26 F57 C52 C53 N60 180.000 10.0 3 +RFA sp3_sp3_27 N60 C53 C54 F58 -60.000 10.0 3 +RFA sp3_sp3_28 C52 C53 N60 C61 180.000 10.0 3 +RFA sp3_sp3_29 F58 C54 C55 F59 60.000 10.0 3 +RFA sp3_sp3_30 C63 C61 N60 C53 60.000 10.0 3 +RFA sp3_sp3_31 N60 C61 C63 C62 180.000 10.0 3 +RFA sp3_sp3_32 N60 C61 C66 C67 60.000 10.0 3 +RFA sp2_sp2_9 N2 C7 C8 C9 0.000 5.0 2 +RFA sp3_sp3_33 C69 C62 C63 C61 -60.000 10.0 3 +RFA sp3_sp3_34 C63 C62 C69 C68 60.000 10.0 3 +RFA sp3_sp3_35 C61 C63 C64 C65 -60.000 10.0 3 +RFA sp3_sp3_36 C63 C64 C65 C67 60.000 10.0 3 +RFA sp3_sp3_37 C64 C65 C67 C66 -60.000 10.0 3 +RFA sp3_sp3_38 C64 C65 C70 C69 -60.000 10.0 3 +RFA sp3_sp3_39 C61 C66 C67 C65 60.000 10.0 3 +RFA sp3_sp3_40 C61 C66 C68 C69 60.000 10.0 3 +RFA sp3_sp3_41 C66 C68 C69 C62 -60.000 10.0 3 +RFA sp3_sp3_42 C62 C69 C70 C65 60.000 10.0 3 +RFA sp2_sp2_10 C7 C8 N13 C12 180.000 5.0 1 +RFA sp2_sp3_14 C7 C8 C9 C10 180.000 20.0 6 +RFA sp3_sp3_43 C11 C10 C9 C8 -60.000 10.0 3 +RFA sp2_sp3_15 C12 C11 C10 C9 0.000 20.0 6 +RFA sp2_sp2_11 C10 C11 C12 N13 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -1073,31 +1078,47 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign RFA chir_1 C19 N14 C20 C18 positive RFA chir_2 C20 N25 C19 C21 negative -RFA chir_3 C22 C21 C23 C39 negative -RFA chir_4 C40 C41 C45 C39 negative +RFA chir_3 C22 C21 C23 C39 positive +RFA chir_4 C40 C45 C41 C39 positive RFA chir_5 C41 F46 C42 C40 positive -RFA chir_6 C42 F47 C41 C43 negative -RFA chir_7 C43 C42 C44 C50 negative +RFA chir_6 C42 F47 C41 C43 positive +RFA chir_7 C43 C44 C42 C50 positive RFA chir_8 C44 F48 C45 C43 positive -RFA chir_9 C45 F49 C44 C40 positive -RFA chir_10 C50 C51 C55 C43 negative -RFA chir_11 C51 F56 C52 C50 positive -RFA chir_12 C52 F57 C51 C53 negative -RFA chir_13 C53 N60 C52 C54 negative -RFA chir_14 C54 F58 C55 C53 positive +RFA chir_9 C45 F49 C44 C40 negative +RFA chir_10 C50 C51 C55 C43 both +RFA chir_11 C51 F56 C52 C50 negative +RFA chir_12 C52 F57 C51 C53 positive +RFA chir_13 C53 N60 C52 C54 both +RFA chir_14 C54 F58 C55 C53 negative RFA chir_15 C55 F59 C54 C50 positive -RFA chir_16 C61 N60 C63 C66 both -RFA chir_17 C63 C61 C62 C64 both -RFA chir_18 C65 C64 C67 C70 both -RFA chir_19 C66 C61 C67 C68 both -RFA chir_20 C69 C62 C68 C70 both -RFA chir_21 N60 C53 C61 H601 both +RFA chir_16 N60 C53 C61 H601 both +RFA chir_17 C61 N60 C63 C66 both +RFA chir_18 C63 C61 C62 C64 both +RFA chir_19 C65 C64 C67 C70 both +RFA chir_20 C66 C61 C67 C68 both +RFA chir_21 C69 C62 C68 C70 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RFA plan-11 RU 0.060 +RFA plan-11 N2 0.060 +RFA plan-11 C3 0.060 +RFA plan-11 C7 0.060 +RFA plan-12 RU 0.060 +RFA plan-12 N13 0.060 +RFA plan-12 C8 0.060 +RFA plan-12 C12 0.060 +RFA plan-13 RU 0.060 +RFA plan-13 N26 0.060 +RFA plan-13 C27 0.060 +RFA plan-13 C31 0.060 +RFA plan-14 RU 0.060 +RFA plan-14 N37 0.060 +RFA plan-14 C32 0.060 +RFA plan-14 C36 0.060 RFA plan-1 C4 0.020 RFA plan-1 C5 0.020 RFA plan-1 C6 0.020 @@ -1222,14 +1243,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RFA acedrg 290 "dictionary generator" -RFA acedrg_database 12 "data source" -RFA rdkit 2019.09.1 "Chemoinformatics tool" -RFA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RFA servalcat 0.4.62 'optimization tool' +RFA acedrg 311 'dictionary generator' +RFA 'acedrg_database' 12 'data source' +RFA rdkit 2019.09.1 'Chemoinformatics tool' +RFA servalcat 0.4.93 'optimization tool' +RFA metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RFB.cif b/r/RFB.cif index 4d25e0908a..c0af8f7a47 100644 --- a/r/RFB.cif +++ b/r/RFB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RFB RFB "LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)" NON-POLYMER 144 69 . data_comp_RFB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,151 +20,151 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RFB RU RU RU RU 6.00 6.285 1.422 -17.791 -RFB N2 N2 N NRD6 -1 5.057 0.381 -16.482 -RFB C3 C3 C CH2 0 3.616 0.128 -16.386 -RFB C4 C4 C CH2 0 3.239 -1.333 -16.222 -RFB C5 C5 C CR16 0 4.288 -2.171 -15.588 -RFB C6 C6 C CR16 0 5.554 -1.727 -15.420 -RFB C7 C7 C CR6 0 5.931 -0.373 -15.834 -RFB C8 C8 C CR6 0 7.283 0.201 -15.580 -RFB C9 C9 C CH2 0 7.928 0.158 -14.220 -RFB C10 C10 C CH2 0 9.446 0.293 -14.298 -RFB C11 C11 C CR16 0 9.981 0.816 -15.574 -RFB C12 C12 C CR16 0 9.204 1.011 -16.628 -RFB N13 N13 N NRD6 -1 7.873 0.784 -16.619 -RFB N14 N14 N NRD6 -1 4.717 2.130 -18.904 -RFB C15 C15 C CH2 0 4.223 1.693 -20.229 -RFB C16 C16 C CH2 0 2.753 1.349 -20.136 -RFB C17 C17 C CR6 0 1.983 2.302 -19.240 -RFB C18 C18 C CR16 0 2.594 3.269 -18.546 -RFB C19 C19 C CH1 0 4.092 3.414 -18.415 -RFB C20 C20 C CH1 0 4.748 3.987 -17.118 -RFB C21 C21 C CH2 0 3.884 4.341 -15.896 -RFB C22 C22 C CH1 0 4.288 3.642 -14.584 -RFB C23 C23 C CH2 0 5.771 3.867 -14.282 -RFB C24 C24 C CH2 0 6.664 3.683 -15.489 -RFB N25 N25 N NRD6 -1 5.944 3.158 -16.690 -RFB N26 N26 N NRD6 -1 6.509 -0.269 -19.000 -RFB C27 C27 C CH2 0 5.858 -1.566 -19.229 -RFB C28 C28 C CH2 0 6.703 -2.565 -20.015 -RFB C29 C29 C CH2 0 8.152 -2.447 -19.739 -RFB C30 C30 C CH2 0 8.690 -1.008 -19.798 -RFB C31 C31 C CR6 0 7.636 0.049 -19.578 -RFB C32 C32 C CR6 0 7.807 1.475 -19.974 -RFB C33 C33 C CH2 0 8.176 1.879 -21.381 -RFB C34 C34 C CH2 0 8.412 3.384 -21.578 -RFB C35 C35 C CH2 0 8.858 4.089 -20.358 -RFB C36 C36 C CH2 0 7.994 3.775 -19.142 -RFB N37 N37 N NRD6 -1 7.606 2.364 -19.033 -RFB C38 C38 C CH3 0 0.489 2.102 -19.228 -RFB C39 C39 C CH2 0 3.327 4.009 -13.407 -RFB C40 C40 C CH1 0 2.580 2.869 -12.620 -RFB C41 C41 C CH1 0 3.357 2.357 -11.376 -RFB C42 C42 C CH1 0 2.760 2.747 -10.028 -RFB C43 C43 C CH1 0 1.923 4.053 -10.059 -RFB C44 C44 C CH1 0 0.775 3.966 -11.103 -RFB C45 C45 C CH1 0 1.073 3.080 -12.308 -RFB F46 F46 F F 0 3.424 0.959 -11.441 -RFB F47 F47 F F 0 1.999 1.661 -9.568 -RFB F48 F48 F F 0 -0.413 3.491 -10.534 -RFB F49 F49 F F 0 0.411 3.628 -13.416 -RFB C50 C50 C CH1 0 1.592 4.667 -8.653 -RFB C51 C51 C CH1 0 0.869 6.039 -8.689 -RFB C52 C52 C CH1 0 0.777 6.757 -7.345 -RFB C53 C53 C CH1 0 0.936 5.841 -6.118 -RFB C54 C54 C CH1 0 0.370 4.436 -6.371 -RFB C55 C55 C CH1 0 0.955 3.730 -7.589 -RFB F56 F56 F F 0 1.518 6.901 -9.586 -RFB F57 F57 F F 0 1.766 7.750 -7.299 -RFB F58 F58 F F 0 0.619 3.637 -5.247 -RFB F59 F59 F F 0 -0.072 2.949 -8.136 -RFB N60 N60 N N31 0 2.324 5.771 -5.584 -RFB C61 C61 C CH1 0 2.682 6.069 -4.174 -RFB C62 C62 C CH2 0 5.231 5.806 -4.336 -RFB C63 C63 C CH1 0 3.940 5.269 -3.669 -RFB C64 C64 C CH2 0 4.066 5.421 -2.133 -RFB C65 C65 C CH1 0 4.255 6.922 -1.774 -RFB C66 C66 C CH1 0 2.906 7.585 -3.815 -RFB C67 C67 C CH2 0 3.032 7.739 -2.278 -RFB C68 C68 C CH2 0 4.199 8.118 -4.481 -RFB C69 C69 C CH1 0 5.420 7.304 -3.971 -RFB C70 C70 C CH2 0 5.543 7.455 -2.439 -RFB H31 H31 H H 0 3.190 0.481 -17.195 -RFB H32 H32 H H 0 3.267 0.637 -15.624 -RFB H41 H41 H H 0 3.033 -1.713 -17.098 -RFB H42 H42 H H 0 2.429 -1.398 -15.679 -RFB H51 H51 H H 0 4.061 -3.041 -15.294 -RFB H61 H61 H H 0 6.191 -2.288 -15.012 -RFB H91 H91 H H 0 7.702 -0.690 -13.780 -RFB H92 H92 H H 0 7.561 0.884 -13.670 -RFB H101 H101 H H 0 9.844 -0.593 -14.125 -RFB H102 H102 H H 0 9.743 0.882 -13.563 -RFB H111 H111 H H 0 10.907 1.007 -15.629 -RFB H121 H121 H H 0 9.605 1.328 -17.417 -RFB H151 H151 H H 0 4.721 0.918 -20.536 -RFB H152 H152 H H 0 4.354 2.409 -20.884 -RFB H161 H161 H H 0 2.651 0.437 -19.789 -RFB H162 H162 H H 0 2.357 1.365 -21.034 -RFB H181 H181 H H 0 2.041 3.907 -18.116 -RFB H119 H119 H H 0 4.288 4.082 -19.120 -RFB H220 H220 H H 0 5.173 4.839 -17.385 -RFB H211 H211 H H 0 2.951 4.126 -16.076 -RFB H212 H212 H H 0 3.934 5.310 -15.759 -RFB H222 H222 H H 0 4.192 2.675 -14.747 -RFB H231 H231 H H 0 6.048 3.242 -13.582 -RFB H232 H232 H H 0 5.892 4.774 -13.935 -RFB H241 H241 H H 0 7.370 3.078 -15.266 -RFB H242 H242 H H 0 7.063 4.523 -15.717 -RFB H271 H271 H H 0 5.024 -1.408 -19.707 -RFB H272 H272 H H 0 5.633 -1.952 -18.363 -RFB H281 H281 H H 0 6.543 -2.424 -20.961 -RFB H282 H282 H H 0 6.405 -3.461 -19.793 -RFB H291 H291 H H 0 8.638 -2.990 -20.384 -RFB H292 H292 H H 0 8.335 -2.815 -18.857 -RFB H301 H301 H H 0 9.109 -0.866 -20.670 -RFB H302 H302 H H 0 9.386 -0.903 -19.119 -RFB H331 H331 H H 0 7.462 1.592 -21.985 -RFB H332 H332 H H 0 8.988 1.400 -21.642 -RFB H341 H341 H H 0 7.588 3.793 -21.895 -RFB H342 H342 H H 0 9.082 3.507 -22.273 -RFB H351 H351 H H 0 8.835 5.047 -20.513 -RFB H352 H352 H H 0 9.774 3.841 -20.158 -RFB H361 H361 H H 0 7.182 4.313 -19.178 -RFB H362 H362 H H 0 8.478 4.023 -18.332 -RFB H381 H381 H H 0 0.107 2.524 -18.445 -RFB H382 H382 H H 0 0.281 1.157 -19.199 -RFB H383 H383 H H 0 0.102 2.492 -20.023 -RFB H391 H391 H H 0 2.647 4.619 -13.765 -RFB H392 H392 H H 0 3.841 4.536 -12.756 -RFB H440 H440 H H 0 2.551 2.087 -13.217 -RFB H441 H441 H H 0 4.294 2.705 -11.407 -RFB H442 H442 H H 0 3.520 2.877 -9.389 -RFB H443 H443 H H 0 2.542 4.706 -10.481 -RFB H444 H444 H H 0 0.598 4.888 -11.448 -RFB H445 H445 H H 0 0.665 2.182 -12.136 -RFB H550 H550 H H 0 2.477 4.877 -8.252 -RFB H551 H551 H H 0 -0.064 5.902 -9.022 -RFB H552 H552 H H 0 -0.116 7.205 -7.292 -RFB H553 H553 H H 0 0.363 6.237 -5.416 -RFB H554 H554 H H 0 -0.621 4.503 -6.489 -RFB H555 H555 H H 0 1.665 3.107 -7.260 -RFB H601 H601 H H 0 2.925 6.052 -6.163 -RFB H611 H611 H H 0 1.912 5.759 -3.621 -RFB H621 H621 H H 0 5.168 5.704 -5.318 -RFB H622 H622 H H 0 6.011 5.282 -4.027 -RFB H631 H631 H H 0 3.831 4.317 -3.893 -RFB H641 H641 H H 0 4.839 4.896 -1.806 -RFB H642 H642 H H 0 3.253 5.069 -1.692 -RFB H651 H651 H H 0 4.330 7.017 -0.789 -RFB H661 H661 H H 0 2.138 8.112 -4.131 -RFB H671 H671 H H 0 3.144 8.693 -2.044 -RFB H672 H672 H H 0 2.206 7.414 -1.839 -RFB H681 H681 H H 0 4.318 9.076 -4.265 -RFB H682 H682 H H 0 4.127 8.036 -5.465 -RFB H691 H691 H H 0 6.247 7.646 -4.402 -RFB H701 H701 H H 0 6.325 6.950 -2.112 -RFB H702 H702 H H 0 5.676 8.404 -2.203 +RFB RU RU RU RU 6.00 6.030 0.961 -17.643 +RFB N2 N2 N NRD6 -1 5.296 -0.206 -16.079 +RFB C3 C3 C CH2 0 3.916 -0.708 -16.025 +RFB C4 C4 C CH2 0 3.549 -1.579 -14.841 +RFB C5 C5 C CR16 0 4.637 -1.839 -13.875 +RFB C6 C6 C CR16 0 5.883 -1.341 -14.024 +RFB C7 C7 C CR6 0 6.231 -0.495 -15.179 +RFB C8 C8 C CR6 0 7.607 0.054 -15.431 +RFB C9 C9 C CH2 0 8.749 -0.233 -14.489 +RFB C10 C10 C CH2 0 10.045 0.484 -14.843 +RFB C11 C11 C CR16 0 10.048 1.241 -16.104 +RFB C12 C12 C CR16 0 8.961 1.356 -16.847 +RFB N13 N13 N NRD6 -1 7.768 0.801 -16.537 +RFB N14 N14 N NRD6 -1 4.153 1.116 -18.611 +RFB C15 C15 C CH2 0 3.917 0.571 -19.962 +RFB C16 C16 C CH2 0 2.435 0.537 -20.282 +RFB C17 C17 C CR6 0 1.597 1.622 -19.624 +RFB C18 C18 C CR16 0 2.104 2.449 -18.706 +RFB C19 C19 C CH1 0 3.564 2.469 -18.335 +RFB C20 C20 C CH1 0 3.908 2.965 -16.906 +RFB C21 C21 C CH2 0 3.501 4.414 -16.601 +RFB C22 C22 C CH1 0 4.545 5.360 -15.948 +RFB C23 C23 C CH2 0 5.885 4.723 -15.543 +RFB C24 C24 C CH2 0 5.872 3.222 -15.416 +RFB N25 N25 N NRD6 -1 5.340 2.640 -16.650 +RFB N26 N26 N NRD6 -1 6.684 -0.628 -18.792 +RFB C27 C27 C CH2 0 6.394 -2.033 -18.478 +RFB C28 C28 C CH2 0 7.363 -3.025 -19.097 +RFB C29 C29 C CH2 0 7.642 -2.732 -20.510 +RFB C30 C30 C CH2 0 7.979 -1.262 -20.786 +RFB C31 C31 C CR6 0 7.376 -0.242 -19.845 +RFB C32 C32 C CR6 0 7.526 1.239 -20.060 +RFB C33 C33 C CH2 0 8.304 1.811 -21.224 +RFB C34 C34 C CH2 0 8.491 3.333 -21.239 +RFB C35 C35 C CH2 0 7.404 4.072 -20.581 +RFB C36 C36 C CH2 0 7.058 3.499 -19.216 +RFB N37 N37 N NRD6 -1 6.935 2.034 -19.190 +RFB C38 C38 C CH3 0 0.157 1.685 -20.065 +RFB C39 C39 C CH2 0 3.898 6.319 -14.896 +RFB C40 C40 C CH1 0 3.610 5.896 -13.419 +RFB C41 C41 C CH1 0 4.018 6.989 -12.406 +RFB C42 C42 C CH1 0 3.862 6.543 -10.961 +RFB C43 C43 C CH1 0 2.437 6.015 -10.641 +RFB C44 C44 C CH1 0 2.019 4.924 -11.662 +RFB C45 C45 C CH1 0 2.194 5.353 -13.114 +RFB F46 F46 F F 0 3.262 8.154 -12.600 +RFB F47 F47 F F 0 4.850 5.582 -10.712 +RFB F48 F48 F F 0 2.748 3.739 -11.494 +RFB F49 F49 F F 0 1.219 6.315 -13.414 +RFB C50 C50 C CH1 0 2.101 5.685 -9.146 +RFB C51 C51 C CH1 0 1.949 6.929 -8.230 +RFB C52 C52 C CH1 0 1.457 6.594 -6.828 +RFB C53 C53 C CH1 0 2.299 5.500 -6.153 +RFB C54 C54 C CH1 0 2.430 4.253 -7.043 +RFB C55 C55 C CH1 0 2.938 4.586 -8.438 +RFB F56 F56 F F 0 3.155 7.626 -8.080 +RFB F57 F57 F F 0 0.119 6.183 -6.899 +RFB F58 F58 F F 0 1.186 3.614 -7.147 +RFB F59 F59 F F 0 4.286 4.949 -8.312 +RFB N60 N60 N N31 0 1.805 5.207 -4.783 +RFB C61 C61 C CH1 0 2.511 4.479 -3.693 +RFB C62 C62 C CH2 0 4.474 6.047 -3.176 +RFB C63 C63 C CH1 0 4.080 4.599 -3.559 +RFB C64 C64 C CH2 0 4.592 3.627 -2.468 +RFB C65 C65 C CH1 0 3.953 4.000 -1.102 +RFB C66 C66 C CH1 0 1.892 4.862 -2.297 +RFB C67 C67 C CH2 0 2.407 3.890 -1.207 +RFB C68 C68 C CH2 0 2.289 6.309 -1.916 +RFB C69 C69 C CH1 0 3.836 6.413 -1.809 +RFB C70 C70 C CH2 0 4.348 5.443 -0.721 +RFB H31 H31 H H 0 3.753 -1.214 -16.848 +RFB H32 H32 H H 0 3.315 0.065 -16.040 +RFB H41 H41 H H 0 3.227 -2.442 -15.166 +RFB H42 H42 H H 0 2.812 -1.162 -14.353 +RFB H51 H51 H H 0 4.450 -2.379 -13.120 +RFB H61 H61 H H 0 6.529 -1.543 -13.371 +RFB H91 H91 H H 0 8.912 -1.202 -14.478 +RFB H92 H92 H H 0 8.482 0.029 -13.581 +RFB H101 H101 H H 0 10.769 -0.186 -14.873 +RFB H102 H102 H H 0 10.267 1.099 -14.103 +RFB H111 H111 H H 0 10.855 1.653 -16.380 +RFB H121 H121 H H 0 9.044 1.850 -17.636 +RFB H151 H151 H H 0 4.280 -0.333 -20.006 +RFB H152 H152 H H 0 4.387 1.119 -20.622 +RFB H161 H161 H H 0 2.070 -0.335 -20.022 +RFB H162 H162 H H 0 2.317 0.598 -21.255 +RFB H181 H181 H H 0 1.514 3.053 -18.272 +RFB H119 H119 H H 0 3.984 3.097 -18.974 +RFB H220 H220 H H 0 3.411 2.396 -16.270 +RFB H211 H211 H H 0 2.713 4.376 -16.021 +RFB H212 H212 H H 0 3.211 4.839 -17.435 +RFB H222 H222 H H 0 4.811 5.930 -16.705 +RFB H231 H231 H H 0 6.184 5.102 -14.691 +RFB H232 H232 H H 0 6.556 4.967 -16.213 +RFB H241 H241 H H 0 5.352 2.965 -14.653 +RFB H242 H242 H H 0 6.766 2.911 -15.280 +RFB H271 H271 H H 0 5.490 -2.235 -18.785 +RFB H272 H272 H H 0 6.409 -2.144 -17.511 +RFB H281 H281 H H 0 6.985 -3.915 -19.019 +RFB H282 H282 H H 0 8.191 -3.004 -18.591 +RFB H291 H291 H H 0 6.868 -2.983 -21.044 +RFB H292 H292 H H 0 8.387 -3.284 -20.803 +RFB H301 H301 H H 0 7.689 -1.052 -21.696 +RFB H302 H302 H H 0 8.952 -1.162 -20.765 +RFB H331 H331 H H 0 7.855 1.548 -22.053 +RFB H332 H332 H H 0 9.191 1.399 -21.236 +RFB H341 H341 H H 0 8.559 3.631 -22.163 +RFB H342 H342 H H 0 9.333 3.551 -20.802 +RFB H351 H351 H H 0 6.610 4.046 -21.138 +RFB H352 H352 H H 0 7.663 5.000 -20.471 +RFB H361 H361 H H 0 6.218 3.887 -18.914 +RFB H362 H362 H H 0 7.748 3.758 -18.577 +RFB H381 H381 H H 0 -0.375 2.135 -19.393 +RFB H382 H382 H H 0 -0.194 0.792 -20.186 +RFB H383 H383 H H 0 0.094 2.171 -20.899 +RFB H391 H391 H H 0 3.050 6.634 -15.280 +RFB H392 H392 H H 0 4.483 7.107 -14.864 +RFB H440 H440 H H 0 4.206 5.137 -13.223 +RFB H441 H441 H H 0 4.981 7.217 -12.553 +RFB H442 H442 H H 0 4.050 7.336 -10.383 +RFB H443 H443 H H 0 1.846 6.776 -10.887 +RFB H444 H444 H H 0 1.052 4.712 -11.520 +RFB H445 H445 H H 0 2.030 4.555 -13.694 +RFB H550 H550 H H 0 1.181 5.308 -9.154 +RFB H551 H551 H H 0 1.285 7.550 -8.647 +RFB H552 H552 H H 0 1.502 7.424 -6.271 +RFB H553 H553 H H 0 3.209 5.877 -6.061 +RFB H554 H554 H H 0 3.075 3.618 -6.617 +RFB H555 H555 H H 0 2.895 3.748 -8.981 +RFB H601 H601 H H 0 0.966 4.931 -4.810 +RFB H611 H611 H H 0 2.314 3.514 -3.839 +RFB H621 H621 H H 0 4.160 6.676 -3.873 +RFB H622 H622 H H 0 5.459 6.124 -3.120 +RFB H631 H631 H H 0 4.501 4.366 -4.417 +RFB H641 H641 H H 0 5.578 3.682 -2.405 +RFB H642 H642 H H 0 4.356 2.697 -2.709 +RFB H651 H651 H H 0 4.281 3.374 -0.404 +RFB H661 H661 H H 0 0.912 4.799 -2.350 +RFB H671 H671 H H 0 1.993 4.113 -0.336 +RFB H672 H672 H H 0 2.149 2.962 -1.435 +RFB H681 H681 H H 0 1.874 6.555 -1.052 +RFB H682 H682 H H 0 1.956 6.941 -2.602 +RFB H691 H691 H H 0 4.087 7.342 -1.566 +RFB H701 H701 H H 0 5.329 5.514 -0.641 +RFB H702 H702 H H 0 3.956 5.680 0.153 loop_ _chem_comp_tree.comp_id @@ -492,12 +491,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RFB RU N2 SING n 2.07 0.06 2.07 0.06 -RFB RU N13 SING n 2.07 0.06 2.07 0.06 -RFB RU N14 SING n 2.07 0.06 2.07 0.06 -RFB RU N25 SING n 2.07 0.06 2.07 0.06 -RFB RU N26 SING n 2.07 0.06 2.07 0.06 -RFB RU N37 SING n 2.07 0.06 2.07 0.06 +RFB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N13 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N14 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N25 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N26 SINGLE n 2.07 0.06 2.07 0.06 +RFB RU N37 SINGLE n 2.07 0.06 2.07 0.06 RFB N2 C3 SINGLE n 1.461 0.0100 1.461 0.0100 RFB N2 C7 SINGLE n 1.294 0.0200 1.294 0.0200 RFB C3 C4 SINGLE n 1.507 0.0128 1.507 0.0128 @@ -658,324 +657,336 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RFB C3 N2 C7 118.677 3.00 -RFB N2 C3 C4 111.943 3.00 -RFB N2 C3 H31 108.747 1.50 -RFB N2 C3 H32 108.747 1.50 -RFB C4 C3 H31 109.822 1.50 -RFB C4 C3 H32 109.822 1.50 -RFB H31 C3 H32 108.110 1.50 -RFB C3 C4 C5 110.905 3.00 -RFB C3 C4 H41 109.796 1.50 -RFB C3 C4 H42 109.796 1.50 -RFB C5 C4 H41 109.138 2.11 -RFB C5 C4 H42 109.138 2.11 -RFB H41 C4 H42 107.785 1.50 -RFB C4 C5 C6 121.400 3.00 -RFB C4 C5 H51 119.100 1.50 -RFB C6 C5 H51 119.499 1.50 -RFB C5 C6 C7 121.186 1.50 -RFB C5 C6 H61 119.258 1.50 -RFB C7 C6 H61 119.556 2.02 -RFB N2 C7 C6 120.848 1.50 -RFB N2 C7 C8 117.237 3.00 -RFB C6 C7 C8 121.915 3.00 -RFB C7 C8 C9 120.717 3.00 -RFB C7 C8 N13 117.421 3.00 -RFB C9 C8 N13 121.861 1.50 -RFB C8 C9 C10 110.612 1.95 -RFB C8 C9 H91 109.102 1.50 -RFB C8 C9 H92 109.102 1.50 -RFB C10 C9 H91 110.000 2.32 -RFB C10 C9 H92 110.000 2.32 -RFB H91 C9 H92 107.762 1.50 -RFB C9 C10 C11 114.506 3.00 -RFB C9 C10 H101 109.893 3.00 -RFB C9 C10 H102 109.893 3.00 -RFB C11 C10 H101 109.231 1.50 -RFB C11 C10 H102 109.231 1.50 -RFB H101 C10 H102 107.975 3.00 -RFB C10 C11 C12 121.667 3.00 -RFB C10 C11 H111 118.406 2.15 -RFB C12 C11 H111 119.927 1.50 -RFB C11 C12 N13 122.646 3.00 -RFB C11 C12 H121 118.472 3.00 -RFB N13 C12 H121 118.881 1.50 -RFB C8 N13 C12 116.876 3.00 -RFB C15 N14 C19 111.133 2.52 -RFB N14 C15 C16 109.396 1.50 -RFB N14 C15 H151 108.644 3.00 -RFB N14 C15 H152 108.644 3.00 -RFB C16 C15 H151 109.822 1.50 -RFB C16 C15 H152 109.822 1.50 -RFB H151 C15 H152 108.110 1.50 -RFB C15 C16 C17 112.013 3.00 -RFB C15 C16 H161 109.796 1.50 -RFB C15 C16 H162 109.796 1.50 -RFB C17 C16 H161 108.781 1.50 -RFB C17 C16 H162 108.781 1.50 -RFB H161 C16 H162 107.732 3.00 -RFB C16 C17 C18 121.736 1.78 -RFB C16 C17 C38 115.236 3.00 -RFB C18 C17 C38 123.028 1.96 -RFB C17 C18 C19 122.740 3.00 -RFB C17 C18 H181 118.662 3.00 -RFB C19 C18 H181 118.598 2.82 -RFB N14 C19 C18 113.561 3.00 -RFB N14 C19 C20 109.378 3.00 -RFB N14 C19 H119 108.335 2.43 -RFB C18 C19 C20 111.831 3.00 -RFB C18 C19 H119 108.545 2.95 -RFB C20 C19 H119 108.654 1.87 -RFB C19 C20 C21 112.583 3.00 -RFB C19 C20 N25 109.378 3.00 -RFB C19 C20 H220 109.196 1.50 -RFB C21 C20 N25 111.943 3.00 -RFB C21 C20 H220 108.939 1.69 -RFB N25 C20 H220 108.335 2.43 -RFB C20 C21 C22 112.203 1.50 -RFB C20 C21 H211 109.153 1.50 -RFB C20 C21 H212 109.153 1.50 -RFB C22 C21 H211 109.154 1.50 -RFB C22 C21 H212 109.154 1.50 -RFB H211 C21 H212 108.004 1.50 -RFB C21 C22 C23 109.566 1.50 -RFB C21 C22 C39 111.879 3.00 -RFB C21 C22 H222 107.539 2.72 -RFB C23 C22 C39 111.879 3.00 -RFB C23 C22 H222 107.539 2.72 -RFB C39 C22 H222 107.709 1.50 -RFB C22 C23 C24 109.541 2.06 -RFB C22 C23 H231 109.154 1.50 -RFB C22 C23 H232 109.154 1.50 -RFB C24 C23 H231 109.382 1.50 -RFB C24 C23 H232 109.382 1.50 -RFB H231 C23 H232 107.941 1.50 -RFB C23 C24 N25 111.177 1.81 -RFB C23 C24 H241 109.419 1.50 -RFB C23 C24 H242 109.419 1.50 -RFB N25 C24 H241 108.644 3.00 -RFB N25 C24 H242 108.644 3.00 -RFB H241 C24 H242 108.110 1.50 -RFB C20 N25 C24 111.133 2.52 -RFB C27 N26 C31 118.677 3.00 -RFB N26 C27 C28 111.829 3.00 -RFB N26 C27 H271 108.747 1.50 -RFB N26 C27 H272 108.747 1.50 -RFB C28 C27 H271 109.642 1.50 -RFB C28 C27 H272 109.642 1.50 -RFB H271 C27 H272 108.110 1.50 -RFB C27 C28 C29 110.773 2.04 -RFB C27 C28 H281 108.527 1.50 -RFB C27 C28 H282 108.527 1.50 -RFB C29 C28 H281 109.441 1.50 -RFB C29 C28 H282 109.441 1.50 -RFB H281 C28 H282 107.996 1.76 -RFB C28 C29 C30 111.674 3.00 -RFB C28 C29 H291 109.593 1.50 -RFB C28 C29 H292 109.593 1.50 -RFB C30 C29 H291 109.554 1.50 -RFB C30 C29 H292 109.554 1.50 -RFB H291 C29 H292 108.037 1.50 -RFB C29 C30 C31 112.816 2.85 -RFB C29 C30 H301 109.217 1.50 -RFB C29 C30 H302 109.217 1.50 -RFB C31 C30 H301 109.102 1.50 -RFB C31 C30 H302 109.102 1.50 -RFB H301 C30 H302 107.762 1.50 -RFB N26 C31 C30 122.351 3.00 -RFB N26 C31 C32 117.177 3.00 -RFB C30 C31 C32 120.473 3.00 -RFB C31 C32 C33 120.473 3.00 -RFB C31 C32 N37 117.177 3.00 -RFB C33 C32 N37 122.351 3.00 -RFB C32 C33 C34 112.816 2.85 -RFB C32 C33 H331 109.102 1.50 -RFB C32 C33 H332 109.102 1.50 -RFB C34 C33 H331 109.217 1.50 -RFB C34 C33 H332 109.217 1.50 -RFB H331 C33 H332 107.762 1.50 -RFB C33 C34 C35 111.674 3.00 -RFB C33 C34 H341 109.554 1.50 -RFB C33 C34 H342 109.554 1.50 -RFB C35 C34 H341 109.593 1.50 -RFB C35 C34 H342 109.593 1.50 -RFB H341 C34 H342 108.037 1.50 -RFB C34 C35 C36 110.773 2.04 -RFB C34 C35 H351 109.441 1.50 -RFB C34 C35 H352 109.441 1.50 -RFB C36 C35 H351 108.527 1.50 -RFB C36 C35 H352 108.527 1.50 -RFB H351 C35 H352 107.996 1.76 -RFB C35 C36 N37 111.829 3.00 -RFB C35 C36 H361 109.642 1.50 -RFB C35 C36 H362 109.642 1.50 -RFB N37 C36 H361 108.747 1.50 -RFB N37 C36 H362 108.747 1.50 -RFB H361 C36 H362 108.110 1.50 -RFB C32 N37 C36 118.677 3.00 -RFB C17 C38 H381 109.586 1.50 -RFB C17 C38 H382 109.586 1.50 -RFB C17 C38 H383 109.586 1.50 -RFB H381 C38 H382 109.274 3.00 -RFB H381 C38 H383 109.274 3.00 -RFB H382 C38 H383 109.274 3.00 -RFB C22 C39 C40 116.483 3.00 -RFB C22 C39 H391 107.696 1.50 -RFB C22 C39 H392 107.696 1.50 -RFB C40 C39 H391 107.985 1.50 -RFB C40 C39 H392 107.985 1.50 -RFB H391 C39 H392 107.221 1.50 -RFB C39 C40 C41 111.923 3.00 -RFB C39 C40 C45 111.923 3.00 -RFB C39 C40 H440 107.275 1.50 -RFB C41 C40 C45 110.144 1.87 -RFB C41 C40 H440 106.995 2.90 -RFB C45 C40 H440 106.995 2.90 -RFB C40 C41 C42 111.528 1.64 -RFB C40 C41 F46 110.524 2.52 -RFB C40 C41 H441 109.306 1.50 -RFB C42 C41 F46 108.740 1.50 -RFB C42 C41 H441 108.962 1.50 -RFB F46 C41 H441 108.886 1.50 -RFB C41 C42 C43 111.528 1.64 -RFB C41 C42 F47 108.740 1.50 -RFB C41 C42 H442 108.962 1.50 -RFB C43 C42 F47 110.524 2.52 -RFB C43 C42 H442 109.306 1.50 -RFB F47 C42 H442 108.886 1.50 -RFB C42 C43 C44 110.144 1.87 -RFB C42 C43 C50 113.115 1.50 -RFB C42 C43 H443 106.995 2.90 -RFB C44 C43 C50 113.115 1.50 -RFB C44 C43 H443 106.995 2.90 -RFB C50 C43 H443 107.576 1.50 -RFB C43 C44 C45 111.528 1.64 -RFB C43 C44 F48 110.524 2.52 -RFB C43 C44 H444 109.306 1.50 -RFB C45 C44 F48 108.740 1.50 -RFB C45 C44 H444 108.962 1.50 -RFB F48 C44 H444 108.886 1.50 -RFB C40 C45 C44 111.528 1.64 -RFB C40 C45 F49 110.524 2.52 -RFB C40 C45 H445 109.306 1.50 -RFB C44 C45 F49 108.740 1.50 -RFB C44 C45 H445 108.962 1.50 -RFB F49 C45 H445 108.886 1.50 -RFB C43 C50 C51 113.115 1.50 -RFB C43 C50 C55 113.115 1.50 -RFB C43 C50 H550 107.576 1.50 -RFB C51 C50 C55 110.144 1.87 -RFB C51 C50 H550 106.995 2.90 -RFB C55 C50 H550 106.995 2.90 -RFB C50 C51 C52 111.528 1.64 -RFB C50 C51 F56 110.524 2.52 -RFB C50 C51 H551 109.306 1.50 -RFB C52 C51 F56 108.740 1.50 -RFB C52 C51 H551 108.962 1.50 -RFB F56 C51 H551 108.886 1.50 -RFB C51 C52 C53 111.173 1.50 -RFB C51 C52 F57 108.740 1.50 -RFB C51 C52 H552 108.962 1.50 -RFB C53 C52 F57 109.405 1.50 -RFB C53 C52 H552 109.340 1.50 -RFB F57 C52 H552 108.886 1.50 -RFB C52 C53 C54 110.616 1.50 -RFB C52 C53 N60 111.209 3.00 -RFB C52 C53 H553 107.704 1.99 -RFB C54 C53 N60 111.209 3.00 -RFB C54 C53 H553 107.704 1.99 -RFB N60 C53 H553 108.115 1.50 -RFB C53 C54 C55 111.173 1.50 -RFB C53 C54 F58 109.405 1.50 -RFB C53 C54 H554 109.340 1.50 -RFB C55 C54 F58 108.740 1.50 -RFB C55 C54 H554 108.962 1.50 -RFB F58 C54 H554 108.886 1.50 -RFB C50 C55 C54 111.528 1.64 -RFB C50 C55 F59 110.524 2.52 -RFB C50 C55 H555 109.306 1.50 -RFB C54 C55 F59 108.740 1.50 -RFB C54 C55 H555 108.962 1.50 -RFB F59 C55 H555 108.886 1.50 -RFB C53 N60 C61 117.690 3.00 -RFB C53 N60 H601 112.405 3.00 -RFB C61 N60 H601 111.632 3.00 -RFB N60 C61 C63 112.924 2.91 -RFB N60 C61 C66 112.924 2.91 -RFB N60 C61 H611 108.178 1.50 -RFB C63 C61 C66 108.684 1.50 -RFB C63 C61 H611 107.782 1.50 -RFB C66 C61 H611 107.782 1.50 -RFB C63 C62 C69 110.017 1.50 -RFB C63 C62 H621 109.666 1.50 -RFB C63 C62 H622 109.666 1.50 -RFB C69 C62 H621 109.753 1.50 -RFB C69 C62 H622 109.753 1.50 -RFB H621 C62 H622 108.202 1.50 -RFB C61 C63 C62 109.584 1.50 -RFB C61 C63 C64 109.584 1.50 -RFB C61 C63 H631 109.541 1.50 -RFB C62 C63 C64 109.248 1.50 -RFB C62 C63 H631 109.497 1.50 -RFB C64 C63 H631 109.497 1.50 -RFB C63 C64 C65 110.017 1.50 -RFB C63 C64 H641 109.666 1.50 -RFB C63 C64 H642 109.666 1.50 -RFB C65 C64 H641 109.753 1.50 -RFB C65 C64 H642 109.753 1.50 -RFB H641 C64 H642 108.202 1.50 -RFB C64 C65 C67 109.647 1.50 -RFB C64 C65 C70 109.647 1.50 -RFB C64 C65 H651 109.507 1.50 -RFB C67 C65 C70 109.647 1.50 -RFB C67 C65 H651 109.507 1.50 -RFB C70 C65 H651 109.507 1.50 -RFB C61 C66 C67 109.584 1.50 -RFB C61 C66 C68 109.584 1.50 -RFB C61 C66 H661 109.541 1.50 -RFB C67 C66 C68 109.248 1.50 -RFB C67 C66 H661 109.497 1.50 -RFB C68 C66 H661 109.497 1.50 -RFB C65 C67 C66 110.017 1.50 -RFB C65 C67 H671 109.753 1.50 -RFB C65 C67 H672 109.753 1.50 -RFB C66 C67 H671 109.666 1.50 -RFB C66 C67 H672 109.666 1.50 -RFB H671 C67 H672 108.202 1.50 -RFB C66 C68 C69 110.017 1.50 -RFB C66 C68 H681 109.666 1.50 -RFB C66 C68 H682 109.666 1.50 -RFB C69 C68 H681 109.753 1.50 -RFB C69 C68 H682 109.753 1.50 -RFB H681 C68 H682 108.202 1.50 -RFB C62 C69 C68 109.647 1.50 -RFB C62 C69 C70 109.647 1.50 -RFB C62 C69 H691 109.507 1.50 -RFB C68 C69 C70 109.647 1.50 -RFB C68 C69 H691 109.507 1.50 -RFB C70 C69 H691 109.507 1.50 -RFB C65 C70 C69 109.536 1.50 -RFB C65 C70 H701 109.753 1.50 -RFB C65 C70 H702 109.753 1.50 -RFB C69 C70 H701 109.753 1.50 -RFB C69 C70 H702 109.753 1.50 -RFB H701 C70 H702 108.202 1.50 -RFB N14 RU N13 180.0 3.121 -RFB N14 RU N26 90.003 2.689 -RFB N14 RU N37 90.003 2.689 -RFB N14 RU N25 90.003 2.689 -RFB N14 RU N2 90.003 2.689 -RFB N13 RU N26 90.003 2.689 -RFB N13 RU N37 90.003 2.689 -RFB N13 RU N25 90.003 2.689 -RFB N13 RU N2 90.003 2.689 -RFB N26 RU N37 90.003 2.689 -RFB N26 RU N25 180.0 3.121 -RFB N26 RU N2 90.003 2.689 -RFB N37 RU N25 90.003 2.689 -RFB N37 RU N2 180.0 3.121 -RFB N25 RU N2 90.003 2.689 +RFB RU N2 C3 120.6615 5.0 +RFB RU N2 C7 120.6615 5.0 +RFB RU N13 C8 121.5620 5.0 +RFB RU N13 C12 121.5620 5.0 +RFB RU N14 C15 109.47 5.0 +RFB RU N14 C19 109.47 5.0 +RFB RU N25 C20 109.47 5.0 +RFB RU N25 C24 109.47 5.0 +RFB RU N26 C27 120.6615 5.0 +RFB RU N26 C31 120.6615 5.0 +RFB RU N37 C32 120.6615 5.0 +RFB RU N37 C36 120.6615 5.0 +RFB C3 N2 C7 118.677 3.00 +RFB N2 C3 C4 111.943 3.00 +RFB N2 C3 H31 108.747 1.50 +RFB N2 C3 H32 108.747 1.50 +RFB C4 C3 H31 109.822 1.50 +RFB C4 C3 H32 109.822 1.50 +RFB H31 C3 H32 108.110 1.50 +RFB C3 C4 C5 110.905 3.00 +RFB C3 C4 H41 109.796 1.50 +RFB C3 C4 H42 109.796 1.50 +RFB C5 C4 H41 109.138 2.11 +RFB C5 C4 H42 109.138 2.11 +RFB H41 C4 H42 107.785 1.50 +RFB C4 C5 C6 121.400 3.00 +RFB C4 C5 H51 119.100 1.50 +RFB C6 C5 H51 119.499 1.50 +RFB C5 C6 C7 121.186 1.50 +RFB C5 C6 H61 119.258 1.50 +RFB C7 C6 H61 119.556 2.02 +RFB N2 C7 C6 120.848 1.50 +RFB N2 C7 C8 117.237 3.00 +RFB C6 C7 C8 121.915 3.00 +RFB C7 C8 C9 120.717 3.00 +RFB C7 C8 N13 117.421 3.00 +RFB C9 C8 N13 121.861 1.50 +RFB C8 C9 C10 110.612 1.95 +RFB C8 C9 H91 109.102 1.50 +RFB C8 C9 H92 109.102 1.50 +RFB C10 C9 H91 110.000 2.32 +RFB C10 C9 H92 110.000 2.32 +RFB H91 C9 H92 107.762 1.50 +RFB C9 C10 C11 114.506 3.00 +RFB C9 C10 H101 109.893 3.00 +RFB C9 C10 H102 109.893 3.00 +RFB C11 C10 H101 109.231 1.50 +RFB C11 C10 H102 109.231 1.50 +RFB H101 C10 H102 107.975 3.00 +RFB C10 C11 C12 121.667 3.00 +RFB C10 C11 H111 118.406 2.15 +RFB C12 C11 H111 119.927 1.50 +RFB C11 C12 N13 122.646 3.00 +RFB C11 C12 H121 118.472 3.00 +RFB N13 C12 H121 118.881 1.50 +RFB C8 N13 C12 116.876 3.00 +RFB C15 N14 C19 111.133 2.52 +RFB N14 C15 C16 109.396 1.50 +RFB N14 C15 H151 108.644 3.00 +RFB N14 C15 H152 108.644 3.00 +RFB C16 C15 H151 109.822 1.50 +RFB C16 C15 H152 109.822 1.50 +RFB H151 C15 H152 108.110 1.50 +RFB C15 C16 C17 112.013 3.00 +RFB C15 C16 H161 109.796 1.50 +RFB C15 C16 H162 109.796 1.50 +RFB C17 C16 H161 108.781 1.50 +RFB C17 C16 H162 108.781 1.50 +RFB H161 C16 H162 107.732 3.00 +RFB C16 C17 C18 121.736 1.78 +RFB C16 C17 C38 115.236 3.00 +RFB C18 C17 C38 123.028 1.96 +RFB C17 C18 C19 122.740 3.00 +RFB C17 C18 H181 118.662 3.00 +RFB C19 C18 H181 118.598 2.82 +RFB N14 C19 C18 113.561 3.00 +RFB N14 C19 C20 109.378 3.00 +RFB N14 C19 H119 108.335 2.43 +RFB C18 C19 C20 111.831 3.00 +RFB C18 C19 H119 108.545 2.95 +RFB C20 C19 H119 108.654 1.87 +RFB C19 C20 C21 112.583 3.00 +RFB C19 C20 N25 109.378 3.00 +RFB C19 C20 H220 109.196 1.50 +RFB C21 C20 N25 111.943 3.00 +RFB C21 C20 H220 108.939 1.69 +RFB N25 C20 H220 108.335 2.43 +RFB C20 C21 C22 112.203 1.50 +RFB C20 C21 H211 109.153 1.50 +RFB C20 C21 H212 109.153 1.50 +RFB C22 C21 H211 109.154 1.50 +RFB C22 C21 H212 109.154 1.50 +RFB H211 C21 H212 108.004 1.50 +RFB C21 C22 C23 109.566 1.50 +RFB C21 C22 C39 111.879 3.00 +RFB C21 C22 H222 107.539 2.72 +RFB C23 C22 C39 111.879 3.00 +RFB C23 C22 H222 107.539 2.72 +RFB C39 C22 H222 107.709 1.50 +RFB C22 C23 C24 109.541 2.06 +RFB C22 C23 H231 109.154 1.50 +RFB C22 C23 H232 109.154 1.50 +RFB C24 C23 H231 109.382 1.50 +RFB C24 C23 H232 109.382 1.50 +RFB H231 C23 H232 107.941 1.50 +RFB C23 C24 N25 111.177 1.81 +RFB C23 C24 H241 109.419 1.50 +RFB C23 C24 H242 109.419 1.50 +RFB N25 C24 H241 108.644 3.00 +RFB N25 C24 H242 108.644 3.00 +RFB H241 C24 H242 108.110 1.50 +RFB C20 N25 C24 111.133 2.52 +RFB C27 N26 C31 118.677 3.00 +RFB N26 C27 C28 111.829 3.00 +RFB N26 C27 H271 108.747 1.50 +RFB N26 C27 H272 108.747 1.50 +RFB C28 C27 H271 109.642 1.50 +RFB C28 C27 H272 109.642 1.50 +RFB H271 C27 H272 108.110 1.50 +RFB C27 C28 C29 110.773 2.04 +RFB C27 C28 H281 108.527 1.50 +RFB C27 C28 H282 108.527 1.50 +RFB C29 C28 H281 109.441 1.50 +RFB C29 C28 H282 109.441 1.50 +RFB H281 C28 H282 107.996 1.76 +RFB C28 C29 C30 111.674 3.00 +RFB C28 C29 H291 109.593 1.50 +RFB C28 C29 H292 109.593 1.50 +RFB C30 C29 H291 109.554 1.50 +RFB C30 C29 H292 109.554 1.50 +RFB H291 C29 H292 108.037 1.50 +RFB C29 C30 C31 112.816 2.85 +RFB C29 C30 H301 109.217 1.50 +RFB C29 C30 H302 109.217 1.50 +RFB C31 C30 H301 109.102 1.50 +RFB C31 C30 H302 109.102 1.50 +RFB H301 C30 H302 107.762 1.50 +RFB N26 C31 C30 122.351 3.00 +RFB N26 C31 C32 117.177 3.00 +RFB C30 C31 C32 120.473 3.00 +RFB C31 C32 C33 120.473 3.00 +RFB C31 C32 N37 117.177 3.00 +RFB C33 C32 N37 122.351 3.00 +RFB C32 C33 C34 112.816 2.85 +RFB C32 C33 H331 109.102 1.50 +RFB C32 C33 H332 109.102 1.50 +RFB C34 C33 H331 109.217 1.50 +RFB C34 C33 H332 109.217 1.50 +RFB H331 C33 H332 107.762 1.50 +RFB C33 C34 C35 111.674 3.00 +RFB C33 C34 H341 109.554 1.50 +RFB C33 C34 H342 109.554 1.50 +RFB C35 C34 H341 109.593 1.50 +RFB C35 C34 H342 109.593 1.50 +RFB H341 C34 H342 108.037 1.50 +RFB C34 C35 C36 110.773 2.04 +RFB C34 C35 H351 109.441 1.50 +RFB C34 C35 H352 109.441 1.50 +RFB C36 C35 H351 108.527 1.50 +RFB C36 C35 H352 108.527 1.50 +RFB H351 C35 H352 107.996 1.76 +RFB C35 C36 N37 111.829 3.00 +RFB C35 C36 H361 109.642 1.50 +RFB C35 C36 H362 109.642 1.50 +RFB N37 C36 H361 108.747 1.50 +RFB N37 C36 H362 108.747 1.50 +RFB H361 C36 H362 108.110 1.50 +RFB C32 N37 C36 118.677 3.00 +RFB C17 C38 H381 109.586 1.50 +RFB C17 C38 H382 109.586 1.50 +RFB C17 C38 H383 109.586 1.50 +RFB H381 C38 H382 109.274 3.00 +RFB H381 C38 H383 109.274 3.00 +RFB H382 C38 H383 109.274 3.00 +RFB C22 C39 C40 116.483 3.00 +RFB C22 C39 H391 107.696 1.50 +RFB C22 C39 H392 107.696 1.50 +RFB C40 C39 H391 107.985 1.50 +RFB C40 C39 H392 107.985 1.50 +RFB H391 C39 H392 107.221 1.50 +RFB C39 C40 C41 111.923 3.00 +RFB C39 C40 C45 111.923 3.00 +RFB C39 C40 H440 107.275 1.50 +RFB C41 C40 C45 110.144 1.87 +RFB C41 C40 H440 106.995 2.90 +RFB C45 C40 H440 106.995 2.90 +RFB C40 C41 C42 111.528 1.64 +RFB C40 C41 F46 110.524 2.52 +RFB C40 C41 H441 109.306 1.50 +RFB C42 C41 F46 108.740 1.50 +RFB C42 C41 H441 108.962 1.50 +RFB F46 C41 H441 108.886 1.50 +RFB C41 C42 C43 111.528 1.64 +RFB C41 C42 F47 108.740 1.50 +RFB C41 C42 H442 108.962 1.50 +RFB C43 C42 F47 110.524 2.52 +RFB C43 C42 H442 109.306 1.50 +RFB F47 C42 H442 108.886 1.50 +RFB C42 C43 C44 110.144 1.87 +RFB C42 C43 C50 113.115 1.50 +RFB C42 C43 H443 106.995 2.90 +RFB C44 C43 C50 113.115 1.50 +RFB C44 C43 H443 106.995 2.90 +RFB C50 C43 H443 107.576 1.50 +RFB C43 C44 C45 111.528 1.64 +RFB C43 C44 F48 110.524 2.52 +RFB C43 C44 H444 109.306 1.50 +RFB C45 C44 F48 108.740 1.50 +RFB C45 C44 H444 108.962 1.50 +RFB F48 C44 H444 108.886 1.50 +RFB C40 C45 C44 111.528 1.64 +RFB C40 C45 F49 110.524 2.52 +RFB C40 C45 H445 109.306 1.50 +RFB C44 C45 F49 108.740 1.50 +RFB C44 C45 H445 108.962 1.50 +RFB F49 C45 H445 108.886 1.50 +RFB C43 C50 C51 113.115 1.50 +RFB C43 C50 C55 113.115 1.50 +RFB C43 C50 H550 107.576 1.50 +RFB C51 C50 C55 110.144 1.87 +RFB C51 C50 H550 106.995 2.90 +RFB C55 C50 H550 106.995 2.90 +RFB C50 C51 C52 111.528 1.64 +RFB C50 C51 F56 110.524 2.52 +RFB C50 C51 H551 109.306 1.50 +RFB C52 C51 F56 108.740 1.50 +RFB C52 C51 H551 108.962 1.50 +RFB F56 C51 H551 108.886 1.50 +RFB C51 C52 C53 111.173 1.50 +RFB C51 C52 F57 108.740 1.50 +RFB C51 C52 H552 108.962 1.50 +RFB C53 C52 F57 109.405 1.50 +RFB C53 C52 H552 109.340 1.50 +RFB F57 C52 H552 108.886 1.50 +RFB C52 C53 C54 110.616 1.50 +RFB C52 C53 N60 111.209 3.00 +RFB C52 C53 H553 107.704 1.99 +RFB C54 C53 N60 111.209 3.00 +RFB C54 C53 H553 107.704 1.99 +RFB N60 C53 H553 108.115 1.50 +RFB C53 C54 C55 111.173 1.50 +RFB C53 C54 F58 109.405 1.50 +RFB C53 C54 H554 109.340 1.50 +RFB C55 C54 F58 108.740 1.50 +RFB C55 C54 H554 108.962 1.50 +RFB F58 C54 H554 108.886 1.50 +RFB C50 C55 C54 111.528 1.64 +RFB C50 C55 F59 110.524 2.52 +RFB C50 C55 H555 109.306 1.50 +RFB C54 C55 F59 108.740 1.50 +RFB C54 C55 H555 108.962 1.50 +RFB F59 C55 H555 108.886 1.50 +RFB C53 N60 C61 117.690 3.00 +RFB C53 N60 H601 112.405 3.00 +RFB C61 N60 H601 111.632 3.00 +RFB N60 C61 C63 112.924 2.91 +RFB N60 C61 C66 112.924 2.91 +RFB N60 C61 H611 108.178 1.50 +RFB C63 C61 C66 108.684 1.50 +RFB C63 C61 H611 107.782 1.50 +RFB C66 C61 H611 107.782 1.50 +RFB C63 C62 C69 110.017 1.50 +RFB C63 C62 H621 109.666 1.50 +RFB C63 C62 H622 109.666 1.50 +RFB C69 C62 H621 109.753 1.50 +RFB C69 C62 H622 109.753 1.50 +RFB H621 C62 H622 108.202 1.50 +RFB C61 C63 C62 109.584 1.50 +RFB C61 C63 C64 109.584 1.50 +RFB C61 C63 H631 109.541 1.50 +RFB C62 C63 C64 109.248 1.50 +RFB C62 C63 H631 109.497 1.50 +RFB C64 C63 H631 109.497 1.50 +RFB C63 C64 C65 110.017 1.50 +RFB C63 C64 H641 109.666 1.50 +RFB C63 C64 H642 109.666 1.50 +RFB C65 C64 H641 109.753 1.50 +RFB C65 C64 H642 109.753 1.50 +RFB H641 C64 H642 108.202 1.50 +RFB C64 C65 C67 109.647 1.50 +RFB C64 C65 C70 109.647 1.50 +RFB C64 C65 H651 109.507 1.50 +RFB C67 C65 C70 109.647 1.50 +RFB C67 C65 H651 109.507 1.50 +RFB C70 C65 H651 109.507 1.50 +RFB C61 C66 C67 109.584 1.50 +RFB C61 C66 C68 109.584 1.50 +RFB C61 C66 H661 109.541 1.50 +RFB C67 C66 C68 109.248 1.50 +RFB C67 C66 H661 109.497 1.50 +RFB C68 C66 H661 109.497 1.50 +RFB C65 C67 C66 110.017 1.50 +RFB C65 C67 H671 109.753 1.50 +RFB C65 C67 H672 109.753 1.50 +RFB C66 C67 H671 109.666 1.50 +RFB C66 C67 H672 109.666 1.50 +RFB H671 C67 H672 108.202 1.50 +RFB C66 C68 C69 110.017 1.50 +RFB C66 C68 H681 109.666 1.50 +RFB C66 C68 H682 109.666 1.50 +RFB C69 C68 H681 109.753 1.50 +RFB C69 C68 H682 109.753 1.50 +RFB H681 C68 H682 108.202 1.50 +RFB C62 C69 C68 109.647 1.50 +RFB C62 C69 C70 109.647 1.50 +RFB C62 C69 H691 109.507 1.50 +RFB C68 C69 C70 109.647 1.50 +RFB C68 C69 H691 109.507 1.50 +RFB C70 C69 H691 109.507 1.50 +RFB C65 C70 C69 109.536 1.50 +RFB C65 C70 H701 109.753 1.50 +RFB C65 C70 H702 109.753 1.50 +RFB C69 C70 H701 109.753 1.50 +RFB C69 C70 H702 109.753 1.50 +RFB H701 C70 H702 108.202 1.50 +RFB N14 RU N13 180.0 3.12 +RFB N14 RU N26 90.0 2.69 +RFB N14 RU N37 90.0 2.69 +RFB N14 RU N25 90.0 2.69 +RFB N14 RU N2 90.0 2.69 +RFB N13 RU N26 90.0 2.69 +RFB N13 RU N37 90.0 2.69 +RFB N13 RU N25 90.0 2.69 +RFB N13 RU N2 90.0 2.69 +RFB N26 RU N37 90.0 2.69 +RFB N26 RU N25 180.0 3.12 +RFB N26 RU N2 90.0 2.69 +RFB N37 RU N25 90.0 2.69 +RFB N37 RU N2 180.0 3.12 +RFB N25 RU N2 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -987,81 +998,75 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RFB sp2_sp3_49 C7 N2 C3 C4 0.000 20.0 6 -RFB sp2_sp2_19 C6 C7 N2 C3 0.000 5.0 1 -RFB sp2_sp2_5 C11 C12 N13 C8 0.000 5.0 1 -RFB sp2_sp3_13 C19 N14 C15 C16 0.000 20.0 6 -RFB sp2_sp3_58 C15 N14 C19 C18 0.000 20.0 6 -RFB sp3_sp3_10 N14 C15 C16 C17 -60.000 10.0 3 -RFB sp2_sp3_19 C38 C17 C16 C15 180.000 20.0 6 -RFB sp2_sp2_7 C16 C17 C18 C19 0.000 5.0 1 -RFB sp2_sp2_10 C38 C17 C18 H181 0.000 5.0 1 -RFB sp2_sp3_61 C16 C17 C38 H381 150.000 20.0 6 -RFB sp2_sp3_22 C17 C18 C19 N14 0.000 20.0 6 -RFB sp3_sp3_307 N14 C19 C20 C21 180.000 10.0 3 -RFB sp3_sp3_22 C19 C20 C21 C22 -60.000 10.0 3 -RFB sp2_sp3_68 C24 N25 C20 C19 120.000 20.0 6 -RFB sp3_sp3_29 C20 C21 C22 C39 60.000 10.0 3 -RFB sp3_sp3_109 N2 C3 C4 C5 -60.000 10.0 3 -RFB sp3_sp3_40 C39 C22 C23 C24 -60.000 10.0 3 -RFB sp3_sp3_316 C21 C22 C39 C40 180.000 10.0 3 -RFB sp3_sp3_46 C22 C23 C24 N25 -60.000 10.0 3 -RFB sp2_sp3_28 C20 N25 C24 C23 0.000 20.0 6 -RFB sp2_sp3_31 C31 N26 C27 C28 0.000 20.0 6 -RFB sp2_sp2_27 C30 C31 N26 C27 0.000 5.0 1 -RFB sp3_sp3_55 N26 C27 C28 C29 -60.000 10.0 3 -RFB sp3_sp3_64 C27 C28 C29 C30 60.000 10.0 3 -RFB sp3_sp3_73 C28 C29 C30 C31 -60.000 10.0 3 -RFB sp2_sp3_34 N26 C31 C30 C29 0.000 20.0 6 -RFB sp2_sp2_29 C30 C31 C32 C33 180.000 5.0 2 -RFB sp2_sp2_32 N26 C31 C32 N37 180.000 5.0 2 -RFB sp2_sp3_52 C6 C5 C4 C3 0.000 20.0 6 -RFB sp2_sp3_43 C31 C32 C33 C34 180.000 20.0 6 -RFB sp2_sp2_33 C33 C32 N37 C36 0.000 5.0 1 -RFB sp3_sp3_82 C32 C33 C34 C35 -60.000 10.0 3 -RFB sp3_sp3_91 C33 C34 C35 C36 60.000 10.0 3 -RFB sp3_sp3_100 C34 C35 C36 N37 -60.000 10.0 3 -RFB sp2_sp3_46 C32 N37 C36 C35 0.000 20.0 6 -RFB sp3_sp3_325 C22 C39 C40 C41 180.000 10.0 3 -RFB sp3_sp3_122 C39 C40 C41 F46 60.000 10.0 3 -RFB sp3_sp3_338 C39 C40 C45 F49 180.000 10.0 3 -RFB sp3_sp3_131 F46 C41 C42 F47 -60.000 10.0 3 -RFB sp2_sp2_11 C4 C5 C6 C7 0.000 5.0 1 -RFB sp2_sp2_14 H51 C5 C6 H61 0.000 5.0 1 -RFB sp3_sp3_139 F47 C42 C43 C44 -60.000 10.0 3 -RFB sp3_sp3_146 C42 C43 C44 F48 60.000 10.0 3 -RFB sp3_sp3_343 C42 C43 C50 C51 180.000 10.0 3 -RFB sp3_sp3_158 F48 C44 C45 F49 60.000 10.0 3 -RFB sp3_sp3_167 C43 C50 C51 F56 60.000 10.0 3 -RFB sp3_sp3_356 C43 C50 C55 F59 180.000 10.0 3 -RFB sp3_sp3_176 F56 C51 C52 F57 -60.000 10.0 3 -RFB sp2_sp2_15 C5 C6 C7 N2 0.000 5.0 1 -RFB sp2_sp2_18 H61 C6 C7 C8 0.000 5.0 1 -RFB sp3_sp3_185 F57 C52 C53 N60 60.000 10.0 3 -RFB sp3_sp3_194 N60 C53 C54 F58 -60.000 10.0 3 -RFB sp3_sp3_362 C52 C53 N60 C61 -60.000 10.0 3 -RFB sp3_sp3_203 F58 C54 C55 F59 60.000 10.0 3 -RFB sp3_sp3_369 C63 C61 N60 C53 60.000 10.0 3 -RFB sp3_sp3_214 N60 C61 C63 C62 180.000 10.0 3 -RFB sp3_sp3_376 N60 C61 C66 C67 60.000 10.0 3 -RFB sp2_sp2_21 C6 C7 C8 C9 180.000 5.0 2 -RFB sp2_sp2_24 N2 C7 C8 N13 180.000 5.0 2 -RFB sp3_sp3_217 C69 C62 C63 C61 -60.000 10.0 3 -RFB sp3_sp3_226 C63 C62 C69 C68 60.000 10.0 3 -RFB sp3_sp3_253 C61 C63 C64 C65 -60.000 10.0 3 -RFB sp3_sp3_262 C63 C64 C65 C67 60.000 10.0 3 -RFB sp3_sp3_271 C64 C65 C67 C66 -60.000 10.0 3 -RFB sp3_sp3_289 C64 C65 C70 C69 -60.000 10.0 3 -RFB sp3_sp3_280 C61 C66 C67 C65 60.000 10.0 3 -RFB sp3_sp3_244 C61 C66 C68 C69 60.000 10.0 3 -RFB sp3_sp3_235 C66 C68 C69 C62 -60.000 10.0 3 -RFB sp3_sp3_298 C62 C69 C70 C65 60.000 10.0 3 -RFB sp2_sp2_25 C9 C8 N13 C12 0.000 5.0 1 -RFB sp2_sp3_4 C7 C8 C9 C10 180.000 20.0 6 -RFB sp3_sp3_1 C11 C10 C9 C8 -60.000 10.0 3 -RFB sp2_sp3_7 C12 C11 C10 C9 0.000 20.0 6 -RFB sp2_sp2_1 C10 C11 C12 N13 0.000 5.0 1 -RFB sp2_sp2_4 H111 C11 C12 H121 0.000 5.0 1 +RFB sp2_sp3_1 C7 N2 C3 C4 0.000 20.0 6 +RFB sp2_sp2_1 C6 C7 N2 C3 0.000 5.0 1 +RFB sp2_sp2_2 C11 C12 N13 C8 0.000 5.0 1 +RFB sp2_sp3_2 C19 N14 C15 C16 0.000 20.0 6 +RFB sp2_sp3_3 C15 N14 C19 C18 0.000 20.0 6 +RFB sp3_sp3_1 N14 C15 C16 C17 -60.000 10.0 3 +RFB sp2_sp3_4 C38 C17 C16 C15 180.000 20.0 6 +RFB sp2_sp2_3 C38 C17 C18 C19 180.000 5.0 1 +RFB sp2_sp3_5 C16 C17 C38 H381 150.000 20.0 6 +RFB sp2_sp3_6 C17 C18 C19 N14 0.000 20.0 6 +RFB sp3_sp3_2 N14 C19 C20 C21 180.000 10.0 3 +RFB sp3_sp3_3 C19 C20 C21 C22 -60.000 10.0 3 +RFB sp2_sp3_7 C24 N25 C20 C19 120.000 20.0 6 +RFB sp3_sp3_4 C20 C21 C22 C39 60.000 10.0 3 +RFB sp3_sp3_5 N2 C3 C4 C5 -60.000 10.0 3 +RFB sp3_sp3_6 C39 C22 C23 C24 -60.000 10.0 3 +RFB sp3_sp3_7 C21 C22 C39 C40 180.000 10.0 3 +RFB sp3_sp3_8 C22 C23 C24 N25 -60.000 10.0 3 +RFB sp2_sp3_8 C20 N25 C24 C23 0.000 20.0 6 +RFB sp2_sp3_9 C31 N26 C27 C28 0.000 20.0 6 +RFB sp2_sp2_4 C30 C31 N26 C27 0.000 5.0 1 +RFB sp3_sp3_9 N26 C27 C28 C29 -60.000 10.0 3 +RFB sp3_sp3_10 C27 C28 C29 C30 60.000 10.0 3 +RFB sp3_sp3_11 C28 C29 C30 C31 -60.000 10.0 3 +RFB sp2_sp3_10 N26 C31 C30 C29 0.000 20.0 6 +RFB sp2_sp2_5 N26 C31 C32 C33 0.000 5.0 2 +RFB sp2_sp3_11 C6 C5 C4 C3 0.000 20.0 6 +RFB sp2_sp3_12 C31 C32 C33 C34 180.000 20.0 6 +RFB sp2_sp2_6 C31 C32 N37 C36 180.000 5.0 1 +RFB sp3_sp3_12 C32 C33 C34 C35 -60.000 10.0 3 +RFB sp3_sp3_13 C33 C34 C35 C36 60.000 10.0 3 +RFB sp3_sp3_14 C34 C35 C36 N37 -60.000 10.0 3 +RFB sp2_sp3_13 C32 N37 C36 C35 0.000 20.0 6 +RFB sp3_sp3_15 C22 C39 C40 C41 180.000 10.0 3 +RFB sp3_sp3_16 C39 C40 C41 F46 60.000 10.0 3 +RFB sp3_sp3_17 C39 C40 C45 F49 180.000 10.0 3 +RFB sp3_sp3_18 F46 C41 C42 F47 -60.000 10.0 3 +RFB sp2_sp2_7 C4 C5 C6 C7 0.000 5.0 1 +RFB sp3_sp3_19 F47 C42 C43 C44 -60.000 10.0 3 +RFB sp3_sp3_20 C42 C43 C44 F48 60.000 10.0 3 +RFB sp3_sp3_21 C42 C43 C50 C51 -60.000 10.0 3 +RFB sp3_sp3_22 F48 C44 C45 F49 60.000 10.0 3 +RFB sp3_sp3_23 C43 C50 C51 F56 -60.000 10.0 3 +RFB sp3_sp3_24 C43 C50 C55 F59 180.000 10.0 3 +RFB sp3_sp3_25 F56 C51 C52 F57 -60.000 10.0 3 +RFB sp2_sp2_8 C5 C6 C7 N2 0.000 5.0 1 +RFB sp3_sp3_26 F57 C52 C53 N60 180.000 10.0 3 +RFB sp3_sp3_27 N60 C53 C54 F58 -60.000 10.0 3 +RFB sp3_sp3_28 C52 C53 N60 C61 180.000 10.0 3 +RFB sp3_sp3_29 F58 C54 C55 F59 60.000 10.0 3 +RFB sp3_sp3_30 C63 C61 N60 C53 60.000 10.0 3 +RFB sp3_sp3_31 N60 C61 C63 C62 180.000 10.0 3 +RFB sp3_sp3_32 N60 C61 C66 C67 60.000 10.0 3 +RFB sp2_sp2_9 N2 C7 C8 C9 0.000 5.0 2 +RFB sp3_sp3_33 C69 C62 C63 C61 -60.000 10.0 3 +RFB sp3_sp3_34 C63 C62 C69 C68 60.000 10.0 3 +RFB sp3_sp3_35 C61 C63 C64 C65 -60.000 10.0 3 +RFB sp3_sp3_36 C63 C64 C65 C67 60.000 10.0 3 +RFB sp3_sp3_37 C64 C65 C67 C66 -60.000 10.0 3 +RFB sp3_sp3_38 C64 C65 C70 C69 -60.000 10.0 3 +RFB sp3_sp3_39 C61 C66 C67 C65 60.000 10.0 3 +RFB sp3_sp3_40 C61 C66 C68 C69 60.000 10.0 3 +RFB sp3_sp3_41 C66 C68 C69 C62 -60.000 10.0 3 +RFB sp3_sp3_42 C62 C69 C70 C65 60.000 10.0 3 +RFB sp2_sp2_10 C7 C8 N13 C12 180.000 5.0 1 +RFB sp2_sp3_14 C7 C8 C9 C10 180.000 20.0 6 +RFB sp3_sp3_43 C11 C10 C9 C8 -60.000 10.0 3 +RFB sp2_sp3_15 C12 C11 C10 C9 0.000 20.0 6 +RFB sp2_sp2_11 C10 C11 C12 N13 0.000 5.0 1 loop_ _chem_comp_chir.comp_id @@ -1072,32 +1077,48 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign RFB chir_1 C19 N14 C20 C18 positive -RFB chir_2 C20 N25 C19 C21 negative -RFB chir_3 C22 C21 C23 C39 negative -RFB chir_4 C40 C41 C45 C39 negative -RFB chir_5 C41 F46 C42 C40 positive +RFB chir_2 C20 N25 C19 C21 positive +RFB chir_3 C22 C21 C23 C39 positive +RFB chir_4 C40 C45 C41 C39 positive +RFB chir_5 C41 F46 C42 C40 negative RFB chir_6 C42 F47 C41 C43 negative -RFB chir_7 C43 C42 C44 C50 negative +RFB chir_7 C43 C44 C42 C50 positive RFB chir_8 C44 F48 C45 C43 positive RFB chir_9 C45 F49 C44 C40 positive -RFB chir_10 C50 C51 C55 C43 negative +RFB chir_10 C50 C51 C55 C43 both RFB chir_11 C51 F56 C52 C50 positive -RFB chir_12 C52 F57 C51 C53 negative -RFB chir_13 C53 N60 C52 C54 negative -RFB chir_14 C54 F58 C55 C53 positive -RFB chir_15 C55 F59 C54 C50 positive -RFB chir_16 C61 N60 C63 C66 both -RFB chir_17 C63 C61 C62 C64 both -RFB chir_18 C65 C64 C67 C70 both -RFB chir_19 C66 C61 C67 C68 both -RFB chir_20 C69 C62 C68 C70 both -RFB chir_21 N60 C53 C61 H601 both +RFB chir_12 C52 F57 C51 C53 positive +RFB chir_13 C53 N60 C52 C54 both +RFB chir_14 C54 F58 C55 C53 negative +RFB chir_15 C55 F59 C54 C50 negative +RFB chir_16 N60 C53 C61 H601 both +RFB chir_17 C61 N60 C63 C66 both +RFB chir_18 C63 C61 C62 C64 both +RFB chir_19 C65 C64 C67 C70 both +RFB chir_20 C66 C61 C67 C68 both +RFB chir_21 C69 C62 C68 C70 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RFB plan-11 RU 0.060 +RFB plan-11 N2 0.060 +RFB plan-11 C3 0.060 +RFB plan-11 C7 0.060 +RFB plan-12 RU 0.060 +RFB plan-12 N13 0.060 +RFB plan-12 C8 0.060 +RFB plan-12 C12 0.060 +RFB plan-13 RU 0.060 +RFB plan-13 N26 0.060 +RFB plan-13 C27 0.060 +RFB plan-13 C31 0.060 +RFB plan-14 RU 0.060 +RFB plan-14 N37 0.060 +RFB plan-14 C32 0.060 +RFB plan-14 C36 0.060 RFB plan-1 C4 0.020 RFB plan-1 C5 0.020 RFB plan-1 C6 0.020 @@ -1222,14 +1243,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RFB acedrg 290 "dictionary generator" -RFB acedrg_database 12 "data source" -RFB rdkit 2019.09.1 "Chemoinformatics tool" -RFB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RFB servalcat 0.4.62 'optimization tool' +RFB acedrg 311 'dictionary generator' +RFB 'acedrg_database' 12 'data source' +RFB rdkit 2019.09.1 'Chemoinformatics tool' +RFB servalcat 0.4.93 'optimization tool' +RFB metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RHD.cif b/r/RHD.cif index 51a93b384a..905f9d68d1 100644 --- a/r/RHD.cif +++ b/r/RHD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RHD RHD "RHODIUM HEXAMINE ION" NON-POLYMER 24 6 . data_comp_RHD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,31 +20,31 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHD RH RH RH RH 0.00 -6.712 12.072 37.104 -RHD N1 N1 N N33 0 -5.573 13.430 36.054 -RHD N2 N2 N N33 0 -6.022 10.502 35.964 -RHD N3 N3 N N33 0 -7.788 10.717 38.215 -RHD N4 N4 N N33 0 -7.466 13.604 38.239 -RHD N5 N5 N N33 0 -5.162 11.904 38.450 -RHD N6 N6 N N33 0 -8.288 12.311 35.798 -RHD HN11 HN11 H H 0 -6.056 13.857 35.429 -RHD HN12 HN12 H H 0 -4.887 13.025 35.640 -RHD HN13 HN13 H H 0 -5.231 14.051 36.605 -RHD HN21 HN21 H H 0 -6.706 9.987 35.692 -RHD HN22 HN22 H H 0 -5.457 9.980 36.427 -RHD HN23 HN23 H H 0 -5.592 10.794 35.233 -RHD HN31 HN31 H H 0 -8.670 10.792 38.069 -RHD HN32 HN32 H H 0 -7.644 10.836 39.093 -RHD HN33 HN33 H H 0 -7.545 9.877 38.008 -RHD HN41 HN41 H H 0 -8.364 13.592 38.235 -RHD HN42 HN42 H H 0 -7.199 14.401 37.923 -RHD HN43 HN43 H H 0 -7.191 13.537 39.091 -RHD HN51 HN51 H H 0 -5.474 11.795 39.284 -RHD HN52 HN52 H H 0 -4.654 12.645 38.443 -RHD HN53 HN53 H H 0 -4.630 11.206 38.262 -RHD HN61 HN61 H H 0 -9.075 12.182 36.209 -RHD HN62 HN62 H H 0 -8.233 11.726 35.120 -RHD HN63 HN63 H H 0 -8.300 13.137 35.446 +RHD RH RH RH RH 0.00 -6.695 12.001 36.945 +RHD N1 N1 N N33 1 -5.508 13.336 35.920 +RHD N2 N2 N N33 1 -5.997 10.420 35.825 +RHD N3 N3 N N33 1 -7.841 10.668 38.015 +RHD N4 N4 N N33 1 -7.454 13.556 38.045 +RHD N5 N5 N N33 1 -5.185 11.815 38.334 +RHD N6 N6 N N33 1 -8.210 12.250 35.570 +RHD HN11 HN11 H H 0 -5.970 13.770 35.285 +RHD HN12 HN12 H H 0 -4.820 12.918 35.522 +RHD HN13 HN13 H H 0 -5.168 13.951 36.479 +RHD HN21 HN21 H H 0 -6.680 9.900 35.562 +RHD HN22 HN22 H H 0 -5.428 9.907 36.292 +RHD HN23 HN23 H H 0 -5.570 10.706 35.089 +RHD HN31 HN31 H H 0 -8.718 10.814 37.898 +RHD HN32 HN32 H H 0 -7.670 10.727 38.894 +RHD HN33 HN33 H H 0 -7.665 9.826 37.757 +RHD HN41 HN41 H H 0 -8.352 13.545 38.038 +RHD HN42 HN42 H H 0 -7.184 14.346 37.713 +RHD HN43 HN43 H H 0 -7.182 13.507 38.899 +RHD HN51 HN51 H H 0 -5.518 11.692 39.158 +RHD HN52 HN52 H H 0 -4.681 12.558 38.353 +RHD HN53 HN53 H H 0 -4.645 11.123 38.150 +RHD HN61 HN61 H H 0 -9.013 12.074 35.930 +RHD HN62 HN62 H H 0 -8.095 11.700 34.870 +RHD HN63 HN63 H H 0 -8.231 13.092 35.258 loop_ _chem_comp_tree.comp_id @@ -112,12 +111,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHD RH N1 SING n 2.05 0.04 2.05 0.04 -RHD RH N2 SING n 2.05 0.04 2.05 0.04 -RHD RH N3 SING n 2.05 0.04 2.05 0.04 -RHD RH N4 SING n 2.05 0.04 2.05 0.04 -RHD RH N5 SING n 2.05 0.04 2.05 0.04 -RHD RH N6 SING n 2.05 0.04 2.05 0.04 +RHD RH N1 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N2 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N3 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N4 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N5 SINGLE n 2.05 0.04 2.05 0.04 +RHD RH N6 SINGLE n 2.05 0.04 2.05 0.04 RHD N1 HN11 SINGLE n 1.018 0.0520 0.898 0.0200 RHD N1 HN12 SINGLE n 1.018 0.0520 0.898 0.0200 RHD N1 HN13 SINGLE n 1.018 0.0520 0.898 0.0200 @@ -183,15 +182,15 @@ RHD HN62 N6 HN63 107.512 3.00 RHD N1 RH N4 90.1 5.91 RHD N1 RH N5 90.1 5.91 RHD N1 RH N2 90.1 5.91 -RHD N1 RH N3 180.0 7.319 +RHD N1 RH N3 180.0 7.32 RHD N1 RH N6 90.1 5.91 RHD N4 RH N5 90.1 5.91 -RHD N4 RH N2 180.0 7.319 +RHD N4 RH N2 180.0 7.32 RHD N4 RH N3 90.1 5.91 RHD N4 RH N6 90.1 5.91 RHD N5 RH N2 90.1 5.91 RHD N5 RH N3 90.1 5.91 -RHD N5 RH N6 180.0 7.319 +RHD N5 RH N6 180.0 7.32 RHD N2 RH N3 90.1 5.91 RHD N2 RH N6 90.1 5.91 RHD N3 RH N6 90.1 5.91 @@ -201,14 +200,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RHD acedrg 289 "dictionary generator" -RHD acedrg_database 12 "data source" -RHD rdkit 2019.09.1 "Chemoinformatics tool" -RHD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RHD servalcat 0.4.62 'optimization tool' +RHD acedrg 311 'dictionary generator' +RHD 'acedrg_database' 12 'data source' +RHD rdkit 2019.09.1 'Chemoinformatics tool' +RHD servalcat 0.4.93 'optimization tool' +RHD metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RHE.cif b/r/RHE.cif index 01b5d24bb7..2a2465fd0d 100644 --- a/r/RHE.cif +++ b/r/RHE.cif @@ -13,19 +13,20 @@ data_comp_RHE loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHE RE RE RE 0.00 -27.988 38.812 12.224 -RHE CL1 CL CL -1.00 -25.934 37.666 12.035 -RHE CL2 CL CL -1.00 -29.680 37.626 13.366 -RHE CL3 CL CL -1.00 -30.045 39.951 12.428 -RHE CL4 CL CL -1.00 -26.711 38.715 14.207 -RHE CL5 CL CL -1.00 -27.439 40.912 13.151 -RHE CL6 CL CL -1.00 -28.535 36.718 11.284 +RHE RE RE RE RE 0.00 -28.015 38.719 12.508 +RHE CL1 CL1 CL CL -1.00 -26.164 38.926 11.059 +RHE CL2 CL2 CL CL -1.00 -29.871 38.519 13.951 +RHE CL3 CL3 CL CL -1.00 -29.358 39.880 10.954 +RHE CL4 CL4 CL CL -1.00 -26.673 37.565 14.070 +RHE CL5 CL5 CL CL -1.00 -27.445 40.767 13.532 +RHE CL6 CL6 CL CL -1.00 -28.594 36.674 11.483 loop_ _chem_comp_bond.comp_id @@ -48,11 +49,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RHE acedrg 302 'dictionary generator' +RHE acedrg 311 'dictionary generator' RHE 'acedrg_database' 12 'data source' RHE rdkit 2019.09.1 'Chemoinformatics tool' -RHE servalcat 0.4.92 'optimization tool' -RHE metalCoord 0.1.51 'metal coordination analysis' +RHE metalCoord 0.1.63 'metal coordination analysis' +RHE servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -61,18 +62,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHE CL6 RE CL3 90.001 0.949 -RHE CL6 RE CL4 90.001 0.949 -RHE CL6 RE CL1 90.001 0.949 -RHE CL6 RE CL2 90.001 0.949 -RHE CL6 RE CL5 179.254 1.308 -RHE CL3 RE CL4 90.001 0.949 -RHE CL3 RE CL1 179.254 1.308 -RHE CL3 RE CL2 90.001 0.949 -RHE CL3 RE CL5 90.001 0.949 -RHE CL4 RE CL1 90.001 0.949 -RHE CL4 RE CL2 179.254 1.308 -RHE CL4 RE CL5 90.001 0.949 -RHE CL1 RE CL2 90.001 0.949 -RHE CL1 RE CL5 90.001 0.949 -RHE CL2 RE CL5 90.001 0.949 +RHE CL3 RE CL1 90.0 0.95 +RHE CL3 RE CL6 90.0 0.95 +RHE CL3 RE CL5 90.0 0.95 +RHE CL3 RE CL2 90.0 0.95 +RHE CL3 RE CL4 179.25 1.31 +RHE CL1 RE CL6 90.0 0.95 +RHE CL1 RE CL5 90.0 0.95 +RHE CL1 RE CL2 179.25 1.31 +RHE CL1 RE CL4 90.0 0.95 +RHE CL6 RE CL5 179.25 1.31 +RHE CL6 RE CL2 90.0 0.95 +RHE CL6 RE CL4 90.0 0.95 +RHE CL5 RE CL2 90.0 0.95 +RHE CL5 RE CL4 90.0 0.95 +RHE CL2 RE CL4 90.0 0.95 diff --git a/r/RHL.cif b/r/RHL.cif index 760f8c8133..28eebe2d3a 100644 --- a/r/RHL.cif +++ b/r/RHL.cif @@ -20,64 +20,132 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHL RH1 RH1 RH RH 0.00 30.613 48.595 109.665 -RHL C1 C1 C C 0 33.964 46.073 109.851 -RHL O1 O1 O O 0 33.830 44.904 109.533 -RHL C2 C2 C CH2 0 35.352 46.663 109.983 -RHL C3 C3 C CH2 0 36.158 46.423 111.275 -RHL C4 C4 C CH2 0 36.379 44.956 111.692 -RHL C5 C5 C CH2 0 37.479 44.172 110.975 -RHL C6 C6 C CH2 0 37.646 42.723 111.433 -RHL C7 C7 C CH2 0 38.659 41.878 110.664 -RHL C8 C8 C CH2 0 38.747 40.413 111.093 -RHL C9 C9 C CH2 0 39.729 39.540 110.314 -RHL CA CA C CH2 0 39.810 38.081 110.759 -RHL CB CB C CH2 0 40.805 37.200 110.003 -RHL N4 N4 N NRD6 0 31.787 48.898 110.538 -RHL N5 N5 N NH0 0 32.891 46.944 109.789 -RHL N6 N6 N NRD6 0 30.940 47.602 108.622 -RHL C11 C11 C CR16 0 31.428 49.760 111.502 -RHL C12 C12 C CR16 0 31.724 49.584 112.822 -RHL C13 C13 C CR16 0 32.458 48.476 113.177 -RHL C14 C14 C CR16 0 32.856 47.577 112.215 -RHL C15 C15 C CR6 0 32.548 47.854 110.877 -RHL C16 C16 C CR6 0 32.152 47.046 108.534 -RHL C17 C17 C CR16 0 32.705 46.685 107.296 -RHL C18 C18 C CR16 0 31.936 46.846 106.167 -RHL C19 C19 C CR16 0 30.674 47.384 106.262 -RHL C20 C20 C CR16 0 30.218 47.737 107.498 -RHL C01 C01 C CH3 0 40.896 35.755 110.464 -RHL H1 H1 H H 0 35.281 47.634 109.857 -RHL H2 H2 H H 0 35.891 46.326 109.235 -RHL H3 H3 H H 0 35.706 46.885 112.013 -RHL H4 H4 H H 0 37.037 46.851 111.173 -RHL H5 H5 H H 0 35.533 44.469 111.583 -RHL H6 H6 H H 0 36.581 44.948 112.654 -RHL H7 H7 H H 0 38.332 44.640 111.107 -RHL H8 H8 H H 0 37.286 44.177 110.012 -RHL H9 H9 H H 0 36.770 42.279 111.378 -RHL H10 H10 H H 0 37.906 42.729 112.381 -RHL H11 H11 H H 0 39.547 42.286 110.767 -RHL H12 H12 H H 0 38.431 41.910 109.708 -RHL H13 H13 H H 0 37.852 40.015 111.016 -RHL H14 H14 H H 0 38.995 40.385 112.044 -RHL H15 H15 H H 0 40.625 39.938 110.388 -RHL H16 H16 H H 0 39.478 39.562 109.364 -RHL H17 H17 H H 0 38.917 37.679 110.669 -RHL H18 H18 H H 0 40.046 38.060 111.713 -RHL H19 H19 H H 0 41.696 37.605 110.078 -RHL H20 H20 H H 0 40.560 37.206 109.052 -RHL H21 H21 H H 0 30.921 50.515 111.251 -RHL H22 H22 H H 0 31.437 50.206 113.470 -RHL H23 H23 H H 0 32.684 48.324 114.081 -RHL H24 H24 H H 0 33.364 46.822 112.451 -RHL H25 H25 H H 0 33.567 46.313 107.234 -RHL H26 H26 H H 0 32.282 46.589 105.326 -RHL H27 H27 H H 0 30.137 47.504 105.496 -RHL H28 H28 H H 0 29.355 48.109 107.571 -RHL H29 H29 H H 0 41.557 35.281 109.924 -RHL H30 H30 H H 0 40.027 35.323 110.363 -RHL H31 H31 H H 0 41.165 35.727 111.402 +RHL RH1 RH1 RH RH 0.00 -3.143 3.877 -0.362 +RHL C1 C1 C C 0 -2.732 -0.321 -0.304 +RHL O1 O1 O O 0 -3.072 -1.318 -0.914 +RHL C2 C2 C CH2 0 -1.306 -0.204 0.185 +RHL C3 C3 C CH2 0 -1.006 -0.812 1.562 +RHL C4 C4 C CH2 0 0.463 -1.220 1.804 +RHL C5 C5 C CH2 0 1.528 -0.124 1.933 +RHL C6 C6 C CH2 0 2.350 0.255 0.697 +RHL C7 C7 C CH2 0 3.520 -0.646 0.286 +RHL C8 C8 C CH2 0 3.224 -1.795 -0.682 +RHL C9 C9 C CH2 0 4.406 -2.424 -1.425 +RHL CA CA C CH2 0 5.215 -3.516 -0.716 +RHL CB CB C CH2 0 6.650 -3.202 -0.276 +RHL N4 N4 N NRD6 1 -3.736 2.770 1.092 +RHL N5 N5 N NH0 0 -3.498 0.832 -0.280 +RHL N6 N6 N NRD6 1 -4.198 2.738 -1.517 +RHL C11 C11 C CR16 0 -4.013 3.353 2.269 +RHL C12 C12 C CR16 0 -4.388 2.660 3.383 +RHL C13 C13 C CR16 0 -4.474 1.290 3.295 +RHL C14 C14 C CR16 0 -4.196 0.658 2.105 +RHL C15 C15 C CR6 0 -3.764 1.436 1.023 +RHL C16 C16 C CR6 0 -4.095 1.405 -1.489 +RHL C17 C17 C CR16 0 -4.617 0.621 -2.529 +RHL C18 C18 C CR16 0 -5.183 1.256 -3.610 +RHL C19 C19 C CR16 0 -5.259 2.630 -3.644 +RHL C20 C20 C CR16 0 -4.760 3.323 -2.585 +RHL C01 C01 C CH3 0 7.758 -3.527 -1.264 +RHL H1 H1 H H 0 -1.059 0.745 0.210 +RHL H2 H2 H H 0 -0.722 -0.634 -0.478 +RHL H3 H3 H H 0 -1.571 -1.606 1.683 +RHL H4 H4 H H 0 -1.265 -0.163 2.252 +RHL H5 H5 H H 0 0.730 -1.828 1.081 +RHL H6 H6 H H 0 0.488 -1.751 2.629 +RHL H7 H7 H H 0 2.153 -0.397 2.640 +RHL H8 H8 H H 0 1.088 0.693 2.259 +RHL H9 H9 H H 0 2.711 1.156 0.847 +RHL H10 H10 H H 0 1.736 0.332 -0.067 +RHL H11 H11 H H 0 3.917 -1.029 1.100 +RHL H12 H12 H H 0 4.209 -0.074 -0.119 +RHL H13 H13 H H 0 2.588 -1.471 -1.357 +RHL H14 H14 H H 0 2.761 -2.502 -0.180 +RHL H15 H15 H H 0 5.020 -1.703 -1.690 +RHL H16 H16 H H 0 4.060 -2.808 -2.260 +RHL H17 H17 H H 0 5.236 -4.305 -1.302 +RHL H18 H18 H H 0 4.734 -3.787 0.097 +RHL H19 H19 H H 0 6.819 -3.705 0.549 +RHL H20 H20 H H 0 6.711 -2.249 -0.047 +RHL H21 H21 H H 0 -3.950 4.292 2.321 +RHL H22 H22 H H 0 -4.583 3.109 4.190 +RHL H23 H23 H H 0 -4.731 0.779 4.046 +RHL H24 H24 H H 0 -4.243 -0.281 2.041 +RHL H25 H25 H H 0 -4.566 -0.313 -2.507 +RHL H26 H26 H H 0 -5.523 0.744 -4.326 +RHL H27 H27 H H 0 -5.648 3.078 -4.378 +RHL H28 H28 H H 0 -4.803 4.265 -2.600 +RHL H29 H29 H H 0 8.621 -3.276 -0.882 +RHL H30 H30 H H 0 7.615 -3.032 -2.093 +RHL H31 H31 H H 0 7.756 -4.485 -1.454 + +loop_ +_chem_comp_tree.comp_id +_chem_comp_tree.atom_id +_chem_comp_tree.atom_back +_chem_comp_tree.atom_forward +_chem_comp_tree.connect_type +RHL O1 n/a C1 START +RHL C1 O1 C2 . +RHL N5 C1 C16 . +RHL C15 N5 N4 . +RHL C14 C15 C13 . +RHL H14 C14 . . +RHL C13 C14 C12 . +RHL H13 C13 . . +RHL C12 C13 C11 . +RHL H12 C12 . . +RHL C11 C12 H11 . +RHL H11 C11 . . +RHL N4 C15 . . +RHL C16 N5 C17 . +RHL C17 C16 C18 . +RHL H17 C17 . . +RHL C18 C17 C19 . +RHL H18 C18 . . +RHL C19 C18 C20 . +RHL H19 C19 . . +RHL C20 C19 N6 . +RHL H20 C20 . . +RHL N6 C20 RH1 . +RHL RH1 N6 . . +RHL C2 C1 C3 . +RHL H21 C2 . . +RHL H22 C2 . . +RHL C3 C2 C4 . +RHL H31 C3 . . +RHL H32 C3 . . +RHL C4 C3 C5 . +RHL H41 C4 . . +RHL H42 C4 . . +RHL C5 C4 C6 . +RHL H51 C5 . . +RHL H52 C5 . . +RHL C6 C5 C7 . +RHL H61 C6 . . +RHL H62 C6 . . +RHL C7 C6 C8 . +RHL H71 C7 . . +RHL H72 C7 . . +RHL C8 C7 C9 . +RHL H81 C8 . . +RHL H82 C8 . . +RHL C9 C8 CA . +RHL H91 C9 . . +RHL H92 C9 . . +RHL CA C9 CB . +RHL HA1 CA . . +RHL HA2 CA . . +RHL CB CA C01 . +RHL HB1 CB . . +RHL HB2 CB . . +RHL C01 CB H011 . +RHL H013 C01 . . +RHL H012 C01 . . +RHL H011 C01 . END +RHL RH1 N4 . ADD +RHL N4 C11 . ADD +RHL N6 C16 . ADD loop_ _chem_comp_tree.comp_id @@ -219,8 +287,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHL RH1 N4 SING n 2.13 0.2 2.13 0.2 -RHL RH1 N6 SING n 2.13 0.2 2.13 0.2 +RHL RH1 N4 SINGLE n 2.09 0.06 2.09 0.06 +RHL RH1 N6 SINGLE n 2.09 0.06 2.09 0.06 RHL C1 O1 DOUBLE n 1.217 0.0100 1.217 0.0100 RHL C1 C2 SINGLE n 1.507 0.0100 1.507 0.0100 RHL C1 N5 SINGLE n 1.370 0.0100 1.370 0.0100 @@ -395,6 +463,7 @@ RHL CB C01 H31 109.544 1.50 RHL H29 C01 H30 109.381 1.50 RHL H29 C01 H31 109.381 1.50 RHL H30 C01 H31 109.381 1.50 +RHL N4 RH1 N6 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -438,6 +507,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RHL plan-5 RH1 0.060 +RHL plan-5 N4 0.060 +RHL plan-5 C11 0.060 +RHL plan-5 C15 0.060 +RHL plan-6 RH1 0.060 +RHL plan-6 N6 0.060 +RHL plan-6 C16 0.060 +RHL plan-6 C20 0.060 RHL plan-1 C11 0.020 RHL plan-1 C12 0.020 RHL plan-1 C13 0.020 @@ -492,8 +569,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RHL acedrg 300 'dictionary generator' +RHL acedrg 311 'dictionary generator' RHL 'acedrg_database' 12 'data source' RHL rdkit 2019.09.1 'Chemoinformatics tool' -RHL servalcat 0.4.88 'optimization tool' -RHL metalCoord 0.1.47 'metal coordination analysis' +RHL servalcat 0.4.95 'optimization tool' +RHL metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RHM.cif b/r/RHM.cif index 1abcf8cddc..f9403a2332 100644 --- a/r/RHM.cif +++ b/r/RHM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RHM RHM "DELTA-ALPHA-RH[2R,9R-DIAMINO-4,7-DIAZADECANE]9,10-PHENANTHRENEQUINONE DIIMINE" NON-POLYMER 55 28 . data_comp_RHM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,62 +20,62 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHM RH RH RH RH 5.00 72.472 -7.639 105.240 -RHM N1 N1 N NH1 -1 71.358 -6.201 103.973 -RHM N12 N12 N NH1 -1 73.598 -8.650 106.617 -RHM C2 C2 C CH3 0 71.079 -5.009 101.840 -RHM C11 C11 C CH3 0 75.329 -7.510 107.911 -RHM C10 C10 C CH1 0 74.986 -8.156 106.578 -RHM C3 C3 C CH1 0 71.785 -6.145 102.563 -RHM C9 C9 C CH2 0 75.171 -7.190 105.411 -RHM C4 C4 C CH2 0 71.544 -7.530 101.947 -RHM N5 N5 N N31 0 72.302 -8.600 102.635 -RHM C6 C6 C CH2 0 73.686 -8.918 102.236 -RHM C7 C7 C CH2 0 74.693 -8.603 103.312 -RHM N13 N13 N NSP -1 72.396 -6.012 106.691 -RHM C16 C16 C CR16 0 68.317 -8.500 107.459 -RHM C17 C17 C CR16 0 67.135 -8.691 108.100 -RHM C19 C19 C CR16 0 67.496 -6.713 109.417 -RHM C20 C20 C CR66 0 68.736 -6.465 108.783 -RHM C24 C24 C CR6 0 71.203 -6.118 107.406 -RHM C25 C25 C CR6 0 70.384 -7.190 107.109 -RHM C27 C27 C CR16 0 70.114 -3.303 110.351 -RHM C18 C18 C CR16 0 66.719 -7.793 109.086 -RHM C28 C28 C CR16 0 71.320 -3.158 109.659 -RHM C26 C26 C CR16 0 69.280 -4.356 110.080 -RHM C21 C21 C CR66 0 69.151 -7.391 107.776 -RHM C23 C23 C CR66 0 70.836 -5.169 108.398 -RHM C29 C29 C CR16 0 71.675 -4.063 108.709 -RHM C22 C22 C CR66 0 69.598 -5.328 109.102 -RHM N8 N8 N N -1 74.306 -7.511 104.246 -RHM N14 N14 N NSP -1 70.800 -8.078 106.130 -RHM HN1 HN1 H H 0 71.465 -5.429 104.380 -RHM H12 H12 H H 0 73.572 -9.509 106.446 -RHM H21 H21 H H 0 71.377 -4.974 100.915 -RHM H22 H22 H H 0 71.290 -4.167 102.278 -RHM H23 H23 H H 0 70.118 -5.153 101.865 -RHM H111 H111 H H 0 76.253 -7.206 107.901 -RHM H112 H112 H H 0 75.213 -8.160 108.624 -RHM H113 H113 H H 0 74.741 -6.751 108.069 -RHM H10 H10 H H 0 75.579 -8.938 106.448 -RHM H3 H3 H H 0 72.758 -5.968 102.546 -RHM H91 H91 H H 0 76.110 -7.202 105.129 -RHM H92 H92 H H 0 74.960 -6.275 105.698 -RHM H41 H41 H H 0 71.795 -7.503 100.996 -RHM H42 H42 H H 0 70.584 -7.732 102.000 -RHM HN5 HN5 H H 0 71.799 -9.382 102.567 -RHM H61 H61 H H 0 73.924 -8.421 101.424 -RHM H62 H62 H H 0 73.742 -9.874 102.023 -RHM H71 H71 H H 0 75.536 -8.364 102.878 -RHM H72 H72 H H 0 74.845 -9.424 103.822 -RHM H16 H16 H H 0 68.583 -9.114 106.797 -RHM H17 H17 H H 0 66.594 -9.432 107.878 -RHM H19 H19 H H 0 67.184 -6.129 110.086 -RHM H27 H27 H H 0 69.872 -2.672 111.010 -RHM H18 H18 H H 0 65.896 -7.931 109.528 -RHM H28 H28 H H 0 71.888 -2.430 109.853 -RHM H26 H26 H H 0 68.475 -4.424 110.565 -RHM H29 H29 H H 0 72.491 -3.950 108.252 +RHM RH RH RH RH 5.00 72.767 -7.253 105.192 +RHM N1 N1 N NH1 -1 71.844 -5.720 103.834 +RHM N12 N12 N NH1 -1 73.623 -8.562 106.572 +RHM C2 C2 C CH3 0 70.576 -5.463 101.797 +RHM C11 C11 C CH3 0 75.627 -8.733 107.929 +RHM C10 C10 C CH1 0 75.091 -8.501 106.526 +RHM C3 C3 C CH1 0 71.832 -6.057 102.401 +RHM C9 C9 C CH2 0 75.549 -7.161 105.960 +RHM C4 C4 C CH2 0 71.993 -7.575 102.199 +RHM N5 N5 N N31 0 72.975 -8.193 103.122 +RHM C6 C6 C CH2 0 74.407 -8.294 102.782 +RHM C7 C7 C CH2 0 75.230 -7.181 103.380 +RHM N13 N13 N NSP -1 72.486 -5.810 106.691 +RHM C16 C16 C CR16 0 68.392 -8.372 107.092 +RHM C17 C17 C CR16 0 67.199 -8.630 107.688 +RHM C19 C19 C CR16 0 67.534 -6.806 109.217 +RHM C20 C20 C CR66 0 68.785 -6.493 108.636 +RHM C24 C24 C CR6 0 71.276 -6.001 107.355 +RHM C25 C25 C CR6 0 70.468 -7.035 106.922 +RHM C27 C27 C CR16 0 70.130 -3.521 110.564 +RHM C18 C18 C CR16 0 66.764 -7.844 108.758 +RHM C28 C28 C CR16 0 71.348 -3.303 109.915 +RHM C26 C26 C CR16 0 69.302 -4.538 110.165 +RHM C21 C21 C CR66 0 69.220 -7.305 107.541 +RHM C23 C23 C CR66 0 70.889 -5.166 108.436 +RHM C29 C29 C CR16 0 71.722 -4.101 108.880 +RHM C22 C22 C CR66 0 69.639 -5.398 109.094 +RHM N8 N8 N N -1 74.788 -6.782 104.742 +RHM N14 N14 N NSP -1 70.916 -7.805 105.854 +RHM HN1 HN1 H H 0 72.288 -4.976 103.964 +RHM H12 H12 H H 0 73.350 -9.370 106.369 +RHM H21 H21 H H 0 70.557 -5.641 100.841 +RHM H22 H22 H H 0 70.568 -4.503 101.946 +RHM H23 H23 H H 0 69.794 -5.861 102.215 +RHM H111 H111 H H 0 76.599 -8.720 107.916 +RHM H112 H112 H H 0 75.322 -9.598 108.251 +RHM H113 H113 H H 0 75.301 -8.037 108.525 +RHM H10 H10 H H 0 75.413 -9.230 105.940 +RHM H3 H3 H H 0 72.615 -5.613 101.989 +RHM H91 H91 H H 0 76.507 -7.206 105.752 +RHM H92 H92 H H 0 75.420 -6.457 106.632 +RHM H41 H41 H H 0 72.267 -7.737 101.268 +RHM H42 H42 H H 0 71.119 -8.006 102.333 +RHM HN5 HN5 H H 0 72.671 -9.055 103.306 +RHM H61 H61 H H 0 74.518 -8.285 101.806 +RHM H62 H62 H H 0 74.751 -9.153 103.109 +RHM H71 H71 H H 0 75.174 -6.404 102.789 +RHM H72 H72 H H 0 76.167 -7.466 103.409 +RHM H16 H16 H H 0 68.671 -8.912 106.373 +RHM H17 H17 H H 0 66.662 -9.342 107.378 +RHM H19 H19 H H 0 67.210 -6.298 109.940 +RHM H27 H27 H H 0 69.875 -2.964 111.283 +RHM H18 H18 H H 0 65.933 -8.027 109.167 +RHM H28 H28 H H 0 71.912 -2.601 110.196 +RHM H26 H26 H H 0 68.488 -4.656 110.625 +RHM H29 H29 H H 0 72.546 -3.940 108.453 loop_ _chem_comp_tree.comp_id @@ -217,11 +216,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHM N1 RH SING n 2.1 0.1 2.1 0.1 -RHM N12 RH SING n 2.1 0.1 2.1 0.1 -RHM N13 RH SING n 2.1 0.1 2.1 0.1 -RHM RH N8 SING n 2.1 0.1 2.1 0.1 -RHM RH N14 SING n 2.1 0.1 2.1 0.1 +RHM N1 RH SINGLE n 2.1 0.1 2.1 0.1 +RHM N12 RH SINGLE n 2.1 0.1 2.1 0.1 +RHM N13 RH SINGLE n 2.1 0.1 2.1 0.1 +RHM RH N8 SINGLE n 2.1 0.1 2.1 0.1 +RHM RH N14 SINGLE n 2.1 0.1 2.1 0.1 RHM N1 C3 SINGLE n 1.466 0.0198 1.466 0.0198 RHM N12 C10 SINGLE n 1.466 0.0198 1.466 0.0198 RHM C2 C3 SINGLE n 1.505 0.0200 1.505 0.0200 @@ -291,6 +290,8 @@ RHM RH N1 HN1 109.47 5.0 RHM RH N12 C10 109.47 5.0 RHM RH N12 H12 109.47 5.0 RHM RH N13 C24 120.00 5.0 +RHM RH N8 C9 109.47 5.0 +RHM RH N8 C7 109.47 5.0 RHM RH N14 C25 120.00 5.0 RHM C3 N1 HN1 110.352 3.00 RHM C10 N12 H12 110.352 3.00 @@ -409,49 +410,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHM sp2_sp3_1 HN1 N1 C3 C2 0.000 20.0 6 -RHM sp2_sp3_11 C9 N8 C7 C6 120.000 20.0 6 -RHM const_sp2_sp2_1 C21 C16 C17 C18 0.000 0.0 1 -RHM const_sp2_sp2_4 H16 C16 C17 H17 0.000 0.0 1 -RHM const_53 C17 C16 C21 C20 0.000 0.0 1 -RHM const_56 H16 C16 C21 C25 0.000 0.0 1 -RHM const_sp2_sp2_5 C16 C17 C18 C19 0.000 0.0 1 -RHM const_sp2_sp2_8 H17 C17 C18 H18 0.000 0.0 1 -RHM const_13 C18 C19 C20 C21 0.000 0.0 1 -RHM const_16 H19 C19 C20 C22 0.000 0.0 1 -RHM const_sp2_sp2_9 C17 C18 C19 C20 0.000 0.0 1 -RHM const_12 H18 C18 C19 H19 0.000 0.0 1 -RHM const_17 C19 C20 C21 C16 0.000 0.0 1 -RHM const_20 C22 C20 C21 C25 0.000 0.0 1 -RHM const_57 C21 C20 C22 C23 0.000 0.0 1 -RHM const_60 C19 C20 C22 C26 0.000 0.0 1 -RHM const_25 C23 C24 C25 C21 0.000 0.0 1 -RHM const_28 N13 C24 C25 N14 0.000 0.0 1 -RHM const_29 C22 C23 C24 C25 0.000 0.0 1 -RHM const_32 C29 C23 C24 N13 0.000 0.0 1 -RHM const_21 C20 C21 C25 C24 0.000 0.0 1 -RHM const_24 C16 C21 C25 N14 0.000 0.0 1 -RHM const_37 C26 C27 C28 C29 0.000 0.0 1 -RHM const_40 H27 C27 C28 H28 0.000 0.0 1 -RHM const_61 C22 C26 C27 C28 0.000 0.0 1 -RHM const_64 H26 C26 C27 H27 0.000 0.0 1 -RHM sp2_sp3_4 H12 N12 C10 C11 0.000 20.0 6 -RHM const_41 C27 C28 C29 C23 0.000 0.0 1 -RHM const_44 H28 C28 C29 H29 0.000 0.0 1 -RHM const_49 C23 C22 C26 C27 0.000 0.0 1 -RHM const_52 C20 C22 C26 H26 0.000 0.0 1 -RHM const_45 C22 C23 C29 C28 0.000 0.0 1 -RHM const_48 C24 C23 C29 H29 0.000 0.0 1 -RHM const_33 C20 C22 C23 C24 0.000 0.0 1 -RHM const_36 C26 C22 C23 C29 0.000 0.0 1 -RHM sp3_sp3_1 H21 C2 C3 N1 180.000 10.0 3 -RHM sp3_sp3_10 N12 C10 C11 H111 180.000 10.0 3 -RHM sp3_sp3_19 N12 C10 C9 N8 180.000 10.0 3 -RHM sp3_sp3_28 N1 C3 C4 N5 180.000 10.0 3 -RHM sp2_sp3_8 C7 N8 C9 C10 120.000 20.0 6 -RHM sp3_sp3_38 C3 C4 N5 C6 -60.000 10.0 3 -RHM sp3_sp3_43 C7 C6 N5 C4 180.000 10.0 3 -RHM sp3_sp3_49 N5 C6 C7 N8 180.000 10.0 3 +RHM sp2_sp3_1 HN1 N1 C3 C2 0.000 20.0 6 +RHM sp2_sp3_2 C9 N8 C7 C6 120.000 20.0 6 +RHM const_0 C21 C16 C17 C18 0.000 0.0 1 +RHM const_1 C17 C16 C21 C20 0.000 0.0 1 +RHM const_2 C16 C17 C18 C19 0.000 0.0 1 +RHM const_3 C18 C19 C20 C21 0.000 0.0 1 +RHM const_4 C17 C18 C19 C20 0.000 0.0 1 +RHM const_5 C19 C20 C21 C16 0.000 0.0 1 +RHM const_6 C19 C20 C22 C26 0.000 0.0 1 +RHM const_7 N13 C24 C25 N14 0.000 0.0 1 +RHM const_8 C29 C23 C24 N13 0.000 0.0 1 +RHM const_9 C16 C21 C25 N14 0.000 0.0 1 +RHM const_10 C26 C27 C28 C29 0.000 0.0 1 +RHM const_11 C22 C26 C27 C28 0.000 0.0 1 +RHM sp2_sp3_3 H12 N12 C10 C11 0.000 20.0 6 +RHM const_12 C27 C28 C29 C23 0.000 0.0 1 +RHM const_13 C20 C22 C26 C27 180.000 0.0 1 +RHM const_14 C24 C23 C29 C28 180.000 0.0 1 +RHM const_15 C20 C22 C23 C24 0.000 0.0 1 +RHM sp3_sp3_1 H21 C2 C3 N1 180.000 10.0 3 +RHM sp3_sp3_2 N12 C10 C11 H111 180.000 10.0 3 +RHM sp3_sp3_3 N12 C10 C9 N8 180.000 10.0 3 +RHM sp3_sp3_4 N1 C3 C4 N5 180.000 10.0 3 +RHM sp2_sp3_4 C7 N8 C9 C10 120.000 20.0 6 +RHM sp3_sp3_5 C3 C4 N5 C6 -60.000 10.0 3 +RHM sp3_sp3_6 C7 C6 N5 C4 180.000 10.0 3 +RHM sp3_sp3_7 N5 C6 C7 N8 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -470,6 +455,12 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RHM plan-4 RH 0.060 +RHM plan-4 N13 0.060 +RHM plan-4 C24 0.060 +RHM plan-5 RH 0.060 +RHM plan-5 N14 0.060 +RHM plan-5 C25 0.060 RHM plan-1 C16 0.020 RHM plan-1 C17 0.020 RHM plan-1 C18 0.020 @@ -536,14 +527,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RHM acedrg 290 "dictionary generator" -RHM acedrg_database 12 "data source" -RHM rdkit 2019.09.1 "Chemoinformatics tool" -RHM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RHM servalcat 0.4.62 'optimization tool' +RHM acedrg 311 'dictionary generator' +RHM 'acedrg_database' 12 'data source' +RHM rdkit 2019.09.1 'Chemoinformatics tool' +RHM servalcat 0.4.93 'optimization tool' +RHM metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RHX.cif b/r/RHX.cif index fe86940445..5a62404cea 100644 --- a/r/RHX.cif +++ b/r/RHX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RHX RHX "[2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL]RHODIUM(III)" NON-POLYMER 47 28 . data_comp_RHX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,54 +20,54 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RHX RH1 RH1 RH RH 1.00 0.106 5.497 2.395 -RHX C13 C13 C CH1 0 -0.638 4.430 -1.012 -RHX C12 C12 C CH2 0 -0.373 2.990 -1.514 -RHX C11 C11 C CR5 0 0.365 3.245 0.566 -RHX C9 C9 C CH1 0 0.515 6.817 5.769 -RHX C1 C1 C CR6 -1 0.898 3.820 2.853 -RHX C2 C2 C CR6 0 1.382 3.694 4.113 -RHX C3 C3 C CR16 0 2.009 2.493 4.429 -RHX C8 C8 C CH2 0 1.307 6.074 6.873 -RHX C7 C7 C CR5 0 1.194 4.847 5.021 -RHX C4 C4 C CR16 0 2.106 1.502 3.461 -RHX C5 C5 C CR16 0 1.591 1.686 2.185 -RHX C6 C6 C CR6 0 0.965 2.888 1.870 -RHX O2 O2 O O 0 0.400 2.360 -0.463 -RHX C21 C21 C CR6 0 0.045 5.520 -1.825 -RHX C62 C62 C CR16 0 -0.695 6.343 -2.663 -RHX C61 C61 C CR16 0 -0.078 7.339 -3.407 -RHX C60 C60 C CR16 0 1.280 7.525 -3.325 -RHX C59 C59 C CR16 0 2.030 6.719 -2.502 -RHX C58 C58 C CR16 0 1.420 5.722 -1.754 -RHX N2 N2 N NRD5 0 -0.187 4.379 0.397 -RHX N1 N1 N NRD5 0 0.616 5.902 4.610 -RHX O1 O1 O O 0 1.637 4.782 6.303 -RHX C17 C17 C CR6 0 -0.922 7.157 6.139 -RHX C51 C51 C CR16 0 -1.292 8.469 6.397 -RHX C50 C50 C CR16 0 -2.601 8.785 6.734 -RHX C49 C49 C CR16 0 -3.553 7.798 6.816 -RHX C48 C48 C CR16 0 -3.206 6.492 6.564 -RHX C47 C47 C CR16 0 -1.899 6.170 6.226 -RHX H13 H13 H H 0 -1.623 4.590 -1.026 -RHX H121 H121 H H 0 0.133 2.997 -2.360 -RHX H122 H122 H H 0 -1.221 2.506 -1.657 -RHX H9 H9 H H 0 0.998 7.662 5.552 -RHX H3 H3 H H 0 2.364 2.351 5.291 -RHX H81 H81 H H 0 0.762 5.963 7.687 -RHX H82 H82 H H 0 2.128 6.568 7.108 -RHX H4 H4 H H 0 2.533 0.683 3.676 -RHX H5 H5 H H 0 1.666 1.003 1.540 -RHX H62 H62 H H 0 -1.630 6.224 -2.726 -RHX H61 H61 H H 0 -0.596 7.891 -3.972 -RHX H60 H60 H H 0 1.697 8.203 -3.833 -RHX H59 H59 H H 0 2.964 6.844 -2.443 -RHX H58 H58 H H 0 1.944 5.173 -1.191 -RHX H51 H51 H H 0 -0.646 9.156 6.343 -RHX H50 H50 H H 0 -2.837 9.683 6.907 -RHX H49 H49 H H 0 -4.443 8.016 7.046 -RHX H48 H48 H H 0 -3.857 5.812 6.619 -RHX H47 H47 H H 0 -1.669 5.270 6.055 +RHX RH1 RH1 RH RH 1.00 0.122 5.185 2.618 +RHX C13 C13 C CH1 0 -0.544 4.277 -0.701 +RHX C12 C12 C CH2 0 -0.152 2.929 -1.368 +RHX C11 C11 C CR5 0 0.481 2.978 0.755 +RHX C9 C9 C CH1 0 0.558 6.534 5.827 +RHX C1 C1 C CR6 -1 0.964 3.514 3.053 +RHX C2 C2 C CR6 0 1.416 3.362 4.326 +RHX C3 C3 C CR16 0 2.016 2.149 4.646 +RHX C8 C8 C CH2 0 1.199 5.799 7.035 +RHX C7 C7 C CR5 0 1.214 4.516 5.229 +RHX C4 C4 C CR16 0 2.123 1.167 3.670 +RHX C5 C5 C CR16 0 1.645 1.371 2.381 +RHX C6 C6 C CR6 0 1.046 2.585 2.063 +RHX O2 O2 O O 0 0.499 2.157 -0.324 +RHX C21 C21 C CR6 0 -0.010 5.522 -1.396 +RHX C62 C62 C CR16 0 -0.877 6.417 -2.008 +RHX C61 C61 C CR16 0 -0.395 7.557 -2.636 +RHX C60 C60 C CR16 0 0.953 7.819 -2.657 +RHX C59 C59 C CR16 0 1.827 6.947 -2.052 +RHX C58 C58 C CR16 0 1.351 5.807 -1.420 +RHX N2 N2 N NRD5 1 -0.032 4.124 0.678 +RHX N1 N1 N NRD5 1 0.660 5.534 4.741 +RHX O1 O1 O O 0 1.596 4.497 6.530 +RHX C17 C17 C CR6 0 -0.863 7.022 6.061 +RHX C51 C51 C CR16 0 -1.128 8.375 6.220 +RHX C50 C50 C CR16 0 -2.425 8.825 6.432 +RHX C49 C49 C CR16 0 -3.468 7.932 6.486 +RHX C48 C48 C CR16 0 -3.225 6.588 6.329 +RHX C47 C47 C CR16 0 -1.932 6.132 6.117 +RHX H13 H13 H H 0 -1.540 4.329 -0.669 +RHX H121 H121 H H 0 0.463 3.072 -2.126 +RHX H122 H122 H H 0 -0.952 2.456 -1.698 +RHX H9 H9 H H 0 1.133 7.317 5.596 +RHX H3 H3 H H 0 2.346 1.994 5.515 +RHX H81 H81 H H 0 0.552 5.699 7.773 +RHX H82 H82 H H 0 1.984 6.292 7.370 +RHX H4 H4 H H 0 2.532 0.340 3.887 +RHX H5 H5 H H 0 1.727 0.693 1.732 +RHX H62 H62 H H 0 -1.807 6.247 -2.000 +RHX H61 H61 H H 0 -0.998 8.154 -3.051 +RHX H60 H60 H H 0 1.278 8.595 -3.085 +RHX H59 H59 H H 0 2.754 7.125 -2.064 +RHX H58 H58 H H 0 1.959 5.212 -1.008 +RHX H51 H51 H H 0 -0.419 8.997 6.185 +RHX H50 H50 H H 0 -2.589 9.748 6.539 +RHX H49 H49 H H 0 -4.348 8.241 6.630 +RHX H48 H48 H H 0 -3.939 5.973 6.366 +RHX H47 H47 H H 0 -1.774 5.207 6.011 loop_ _chem_comp_tree.comp_id @@ -194,9 +193,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RHX C1 RH1 SING n 1.98 0.05 1.98 0.05 -RHX RH1 N2 SING n 2.06 0.07 2.06 0.07 -RHX RH1 N1 SING n 2.06 0.07 2.06 0.07 +RHX C1 RH1 SINGLE n 2.12 0.12 2.12 0.12 +RHX RH1 N2 SINGLE n 2.09 0.06 2.09 0.06 +RHX RH1 N1 SINGLE n 2.09 0.06 2.09 0.06 RHX C13 C12 SINGLE n 1.536 0.0178 1.536 0.0178 RHX C13 C21 SINGLE n 1.508 0.0156 1.508 0.0156 RHX C13 N2 SINGLE n 1.479 0.0104 1.479 0.0104 @@ -256,95 +255,101 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RHX C12 C13 C21 113.819 1.50 -RHX C12 C13 N2 102.741 1.50 -RHX C12 C13 H13 109.930 3.00 -RHX C21 C13 N2 112.650 1.79 -RHX C21 C13 H13 107.998 3.00 -RHX N2 C13 H13 109.240 1.50 -RHX C13 C12 O2 104.739 1.71 -RHX C13 C12 H121 111.198 1.50 -RHX C13 C12 H122 111.198 1.50 -RHX O2 C12 H121 110.823 1.50 -RHX O2 C12 H122 110.823 1.50 -RHX H121 C12 H122 109.097 1.75 -RHX O2 C11 N2 118.566 2.84 -RHX O2 C11 C6 116.338 2.04 -RHX N2 C11 C6 125.096 3.00 -RHX N1 C9 C17 112.650 1.79 -RHX N1 C9 C8 102.741 1.50 -RHX N1 C9 H9 109.240 1.50 -RHX C17 C9 C8 113.819 1.50 -RHX C17 C9 H9 107.998 3.00 -RHX C8 C9 H9 109.930 3.00 -RHX C6 C1 C2 119.771 3.00 -RHX C1 C2 C3 119.771 3.00 -RHX C1 C2 C7 120.238 1.50 -RHX C3 C2 C7 119.991 2.30 -RHX C2 C3 C4 119.777 1.61 -RHX C2 C3 H3 120.227 1.50 -RHX C4 C3 H3 119.996 1.50 -RHX C9 C8 O1 104.739 1.71 -RHX C9 C8 H81 111.198 1.50 -RHX C9 C8 H82 111.198 1.50 -RHX O1 C8 H81 110.823 1.50 -RHX O1 C8 H82 110.823 1.50 -RHX H81 C8 H82 109.097 1.75 -RHX C2 C7 N1 125.096 3.00 -RHX C2 C7 O1 116.338 2.04 -RHX N1 C7 O1 118.566 2.84 -RHX C3 C4 C5 121.131 1.50 -RHX C3 C4 H4 119.434 1.50 -RHX C5 C4 H4 119.434 1.50 -RHX C4 C5 C6 119.777 1.61 -RHX C4 C5 H5 119.996 1.50 -RHX C6 C5 H5 120.227 1.50 -RHX C11 C6 C1 120.238 1.50 -RHX C11 C6 C5 119.991 2.30 -RHX C1 C6 C5 119.771 3.00 -RHX C12 O2 C11 105.081 1.50 -RHX C13 C21 C58 120.703 1.72 -RHX C13 C21 C62 120.703 1.72 -RHX C58 C21 C62 118.595 1.50 -RHX C21 C62 C61 120.551 1.50 -RHX C21 C62 H62 119.674 1.50 -RHX C61 C62 H62 119.775 1.50 -RHX C62 C61 C60 120.227 1.50 -RHX C62 C61 H61 119.801 1.50 -RHX C60 C61 H61 119.973 1.50 -RHX C61 C60 C59 119.850 1.50 -RHX C61 C60 H60 120.075 1.50 -RHX C59 C60 H60 120.075 1.50 -RHX C60 C59 C58 120.227 1.50 -RHX C60 C59 H59 119.973 1.50 -RHX C58 C59 H59 119.801 1.50 -RHX C21 C58 C59 120.551 1.50 -RHX C21 C58 H58 119.674 1.50 -RHX C59 C58 H58 119.775 1.50 -RHX C13 N2 C11 107.306 1.50 -RHX C9 N1 C7 107.306 1.50 -RHX C8 O1 C7 105.081 1.50 -RHX C9 C17 C51 120.703 1.72 -RHX C9 C17 C47 120.703 1.72 -RHX C51 C17 C47 118.595 1.50 -RHX C17 C51 C50 120.551 1.50 -RHX C17 C51 H51 119.674 1.50 -RHX C50 C51 H51 119.775 1.50 -RHX C51 C50 C49 120.227 1.50 -RHX C51 C50 H50 119.801 1.50 -RHX C49 C50 H50 119.973 1.50 -RHX C50 C49 C48 119.850 1.50 -RHX C50 C49 H49 120.075 1.50 -RHX C48 C49 H49 120.075 1.50 -RHX C49 C48 C47 120.227 1.50 -RHX C49 C48 H48 119.973 1.50 -RHX C47 C48 H48 119.801 1.50 -RHX C17 C47 C48 120.551 1.50 -RHX C17 C47 H47 119.674 1.50 -RHX C48 C47 H47 119.775 1.50 -RHX C1 RH1 N2 90.0 5.0 -RHX C1 RH1 N1 90.0 5.0 -RHX N2 RH1 N1 180.0 5.0 +RHX RH1 C1 C6 120.1145 5.0 +RHX RH1 C1 C2 120.1145 5.0 +RHX RH1 N2 C13 126.3470 5.0 +RHX RH1 N2 C11 126.3470 5.0 +RHX RH1 N1 C9 126.3470 5.0 +RHX RH1 N1 C7 126.3470 5.0 +RHX C12 C13 C21 113.819 1.50 +RHX C12 C13 N2 102.741 1.50 +RHX C12 C13 H13 109.930 3.00 +RHX C21 C13 N2 112.650 1.79 +RHX C21 C13 H13 107.998 3.00 +RHX N2 C13 H13 109.240 1.50 +RHX C13 C12 O2 104.739 1.71 +RHX C13 C12 H121 111.198 1.50 +RHX C13 C12 H122 111.198 1.50 +RHX O2 C12 H121 110.823 1.50 +RHX O2 C12 H122 110.823 1.50 +RHX H121 C12 H122 109.097 1.75 +RHX O2 C11 N2 118.566 2.84 +RHX O2 C11 C6 116.338 2.04 +RHX N2 C11 C6 125.096 3.00 +RHX N1 C9 C17 112.650 1.79 +RHX N1 C9 C8 102.741 1.50 +RHX N1 C9 H9 109.240 1.50 +RHX C17 C9 C8 113.819 1.50 +RHX C17 C9 H9 107.998 3.00 +RHX C8 C9 H9 109.930 3.00 +RHX C6 C1 C2 119.771 3.00 +RHX C1 C2 C3 119.771 3.00 +RHX C1 C2 C7 120.238 1.50 +RHX C3 C2 C7 119.991 2.30 +RHX C2 C3 C4 119.777 1.61 +RHX C2 C3 H3 120.227 1.50 +RHX C4 C3 H3 119.996 1.50 +RHX C9 C8 O1 104.739 1.71 +RHX C9 C8 H81 111.198 1.50 +RHX C9 C8 H82 111.198 1.50 +RHX O1 C8 H81 110.823 1.50 +RHX O1 C8 H82 110.823 1.50 +RHX H81 C8 H82 109.097 1.75 +RHX C2 C7 N1 125.096 3.00 +RHX C2 C7 O1 116.338 2.04 +RHX N1 C7 O1 118.566 2.84 +RHX C3 C4 C5 121.131 1.50 +RHX C3 C4 H4 119.434 1.50 +RHX C5 C4 H4 119.434 1.50 +RHX C4 C5 C6 119.777 1.61 +RHX C4 C5 H5 119.996 1.50 +RHX C6 C5 H5 120.227 1.50 +RHX C11 C6 C1 120.238 1.50 +RHX C11 C6 C5 119.991 2.30 +RHX C1 C6 C5 119.771 3.00 +RHX C12 O2 C11 105.081 1.50 +RHX C13 C21 C58 120.703 1.72 +RHX C13 C21 C62 120.703 1.72 +RHX C58 C21 C62 118.595 1.50 +RHX C21 C62 C61 120.551 1.50 +RHX C21 C62 H62 119.674 1.50 +RHX C61 C62 H62 119.775 1.50 +RHX C62 C61 C60 120.227 1.50 +RHX C62 C61 H61 119.801 1.50 +RHX C60 C61 H61 119.973 1.50 +RHX C61 C60 C59 119.850 1.50 +RHX C61 C60 H60 120.075 1.50 +RHX C59 C60 H60 120.075 1.50 +RHX C60 C59 C58 120.227 1.50 +RHX C60 C59 H59 119.973 1.50 +RHX C58 C59 H59 119.801 1.50 +RHX C21 C58 C59 120.551 1.50 +RHX C21 C58 H58 119.674 1.50 +RHX C59 C58 H58 119.775 1.50 +RHX C13 N2 C11 107.306 1.50 +RHX C9 N1 C7 107.306 1.50 +RHX C8 O1 C7 105.081 1.50 +RHX C9 C17 C51 120.703 1.72 +RHX C9 C17 C47 120.703 1.72 +RHX C51 C17 C47 118.595 1.50 +RHX C17 C51 C50 120.551 1.50 +RHX C17 C51 H51 119.674 1.50 +RHX C50 C51 H51 119.775 1.50 +RHX C51 C50 C49 120.227 1.50 +RHX C51 C50 H50 119.801 1.50 +RHX C49 C50 H50 119.973 1.50 +RHX C50 C49 C48 119.850 1.50 +RHX C50 C49 H49 120.075 1.50 +RHX C48 C49 H49 120.075 1.50 +RHX C49 C48 C47 120.227 1.50 +RHX C49 C48 H48 119.973 1.50 +RHX C47 C48 H48 119.801 1.50 +RHX C17 C47 C48 120.551 1.50 +RHX C17 C47 H47 119.674 1.50 +RHX C48 C47 H47 119.775 1.50 +RHX C1 RH1 N2 90.0 5.0 +RHX C1 RH1 N1 90.0 5.0 +RHX N2 RH1 N1 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -356,56 +361,38 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RHX sp3_sp3_2 O2 C12 C13 C21 180.000 10.0 3 -RHX sp2_sp3_4 C58 C21 C13 C12 150.000 20.0 6 -RHX sp2_sp3_10 C11 N2 C13 C12 0.000 20.0 6 -RHX const_27 C4 C5 C6 C1 0.000 0.0 1 -RHX const_30 H5 C5 C6 C11 0.000 0.0 1 -RHX const_77 C58 C21 C62 C61 0.000 0.0 1 -RHX const_80 C13 C21 C62 H62 0.000 0.0 1 -RHX const_43 C62 C21 C58 C59 0.000 0.0 1 -RHX const_46 C13 C21 C58 H58 0.000 0.0 1 -RHX const_59 C60 C61 C62 C21 0.000 0.0 1 -RHX const_62 H61 C61 C62 H62 0.000 0.0 1 -RHX const_55 C59 C60 C61 C62 0.000 0.0 1 -RHX const_58 H60 C60 C61 H61 0.000 0.0 1 -RHX const_51 C58 C59 C60 C61 0.000 0.0 1 -RHX const_54 H59 C59 C60 H60 0.000 0.0 1 -RHX const_47 C21 C58 C59 C60 0.000 0.0 1 -RHX const_50 H58 C58 C59 H59 0.000 0.0 1 -RHX sp3_sp3_10 C13 C12 O2 C11 -60.000 20.0 3 -RHX const_sp2_sp2_5 C47 C17 C51 C50 0.000 0.0 1 -RHX const_sp2_sp2_8 C9 C17 C51 H51 0.000 0.0 1 -RHX const_81 C51 C17 C47 C48 0.000 0.0 1 -RHX const_84 C9 C17 C47 H47 0.000 0.0 1 -RHX const_sp2_sp2_9 C49 C50 C51 C17 0.000 0.0 1 -RHX const_12 H50 C50 C51 H51 0.000 0.0 1 -RHX const_13 C48 C49 C50 C51 0.000 0.0 1 -RHX const_16 H49 C49 C50 H50 0.000 0.0 1 -RHX const_17 C47 C48 C49 C50 0.000 0.0 1 -RHX const_20 H48 C48 C49 H49 0.000 0.0 1 -RHX const_21 C17 C47 C48 C49 0.000 0.0 1 -RHX const_24 H47 C47 C48 H48 0.000 0.0 1 -RHX sp2_sp2_67 O2 C11 C6 C5 180.000 5.0 2 -RHX sp2_sp2_70 N2 C11 C6 C1 180.000 5.0 2 -RHX sp2_sp2_1 N2 C11 O2 C12 0.000 5.0 1 -RHX sp2_sp2_3 O2 C11 N2 C13 0.000 5.0 1 -RHX sp2_sp3_2 C7 N1 C9 C17 120.000 20.0 6 -RHX sp2_sp3_13 C51 C17 C9 N1 150.000 20.0 6 -RHX sp3_sp3_16 O1 C8 C9 N1 180.000 10.0 3 -RHX const_25 C2 C1 C6 C5 0.000 0.0 1 -RHX const_71 C6 C1 C2 C3 0.000 0.0 1 -RHX const_39 C1 C2 C3 C4 0.000 0.0 1 -RHX const_42 C7 C2 C3 H3 0.000 0.0 1 -RHX sp2_sp2_73 C3 C2 C7 N1 180.000 5.0 2 -RHX sp2_sp2_76 C1 C2 C7 O1 180.000 5.0 2 -RHX const_35 C2 C3 C4 C5 0.000 0.0 1 -RHX const_38 H3 C3 C4 H4 0.000 0.0 1 -RHX sp3_sp3_13 C9 C8 O1 C7 -60.000 20.0 3 -RHX sp2_sp2_63 O1 C7 N1 C9 0.000 5.0 1 -RHX sp2_sp2_65 N1 C7 O1 C8 0.000 5.0 1 -RHX const_31 C3 C4 C5 C6 0.000 0.0 1 -RHX const_34 H4 C4 C5 H5 0.000 0.0 1 +RHX sp3_sp3_1 O2 C12 C13 C21 180.000 10.0 3 +RHX sp2_sp3_1 C58 C21 C13 C12 150.000 20.0 6 +RHX sp2_sp3_2 C11 N2 C13 C12 0.000 20.0 6 +RHX const_0 C4 C5 C6 C11 180.000 0.0 1 +RHX const_1 C13 C21 C62 C61 180.000 0.0 1 +RHX const_2 C13 C21 C58 C59 180.000 0.0 1 +RHX const_3 C60 C61 C62 C21 0.000 0.0 1 +RHX const_4 C59 C60 C61 C62 0.000 0.0 1 +RHX const_5 C58 C59 C60 C61 0.000 0.0 1 +RHX const_6 C21 C58 C59 C60 0.000 0.0 1 +RHX sp2_sp3_3 C13 C12 O2 C11 -60.000 20.0 3 +RHX const_7 C9 C17 C51 C50 180.000 0.0 1 +RHX const_8 C9 C17 C47 C48 180.000 0.0 1 +RHX const_9 C49 C50 C51 C17 0.000 0.0 1 +RHX const_10 C48 C49 C50 C51 0.000 0.0 1 +RHX const_11 C47 C48 C49 C50 0.000 0.0 1 +RHX const_12 C17 C47 C48 C49 0.000 0.0 1 +RHX sp2_sp2_1 O2 C11 C6 C1 0.000 5.0 2 +RHX sp2_sp2_2 N2 C11 O2 C12 0.000 5.0 1 +RHX sp2_sp2_3 O2 C11 N2 C13 0.000 5.0 1 +RHX sp2_sp3_4 C7 N1 C9 C17 120.000 20.0 6 +RHX sp2_sp3_5 C51 C17 C9 N1 150.000 20.0 6 +RHX sp3_sp3_2 O1 C8 C9 N1 180.000 10.0 3 +RHX const_13 C2 C1 C6 C11 180.000 0.0 1 +RHX const_14 C6 C1 C2 C3 0.000 0.0 1 +RHX const_15 C1 C2 C3 C4 0.000 0.0 1 +RHX sp2_sp2_4 C1 C2 C7 N1 0.000 5.0 2 +RHX const_16 C2 C3 C4 C5 0.000 0.0 1 +RHX sp2_sp3_6 C9 C8 O1 C7 -60.000 20.0 3 +RHX sp2_sp2_5 C2 C7 N1 C9 180.000 5.0 1 +RHX sp2_sp2_6 C2 C7 O1 C8 180.000 5.0 1 +RHX const_17 C3 C4 C5 C6 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -423,6 +410,18 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RHX plan-6 RH1 0.060 +RHX plan-6 C1 0.060 +RHX plan-6 C6 0.060 +RHX plan-6 C2 0.060 +RHX plan-7 RH1 0.060 +RHX plan-7 N2 0.060 +RHX plan-7 C13 0.060 +RHX plan-7 C11 0.060 +RHX plan-8 RH1 0.060 +RHX plan-8 N1 0.060 +RHX plan-8 C9 0.060 +RHX plan-8 C7 0.060 RHX plan-1 C1 0.020 RHX plan-1 C11 0.020 RHX plan-1 C2 0.020 @@ -506,14 +505,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RHX acedrg 290 "dictionary generator" -RHX acedrg_database 12 "data source" -RHX rdkit 2019.09.1 "Chemoinformatics tool" -RHX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RHX servalcat 0.4.62 'optimization tool' +RHX acedrg 311 'dictionary generator' +RHX 'acedrg_database' 12 'data source' +RHX rdkit 2019.09.1 'Chemoinformatics tool' +RHX servalcat 0.4.93 'optimization tool' +RHX metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RIR.cif b/r/RIR.cif new file mode 100644 index 0000000000..247031070b --- /dev/null +++ b/r/RIR.cif @@ -0,0 +1,241 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RIR RIR "[(1,2,3,4,5-Eta)-1,2,3,4,5-Pentamethylcyclopentadienyl]iridium(III)" NON-POLYMER 25 10 . + +data_comp_RIR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RIR IR1 IR1 IR IR 1.00 19.128 -6.047 38.160 +RIR C17 C17 C CR5 0 20.251 -6.068 36.336 +RIR C18 C18 C CR5 0 20.494 -7.273 37.062 +RIR C19 C19 C CR5 -1 19.252 -7.958 37.202 +RIR C20 C20 C CR5 0 18.242 -7.175 36.571 +RIR C21 C21 C CR5 0 18.862 -6.004 36.039 +RIR C22 C22 C CH3 0 21.236 -5.000 35.941 +RIR C23 C23 C CH3 0 21.812 -7.778 37.586 +RIR C24 C24 C CH3 0 19.048 -9.284 37.886 +RIR C25 C25 C CH3 0 16.787 -7.554 36.497 +RIR C26 C26 C CH3 0 18.224 -4.867 35.286 +RIR H1 H1 H H 0 21.189 -4.846 34.983 +RIR H2 H2 H H 0 22.138 -5.270 36.169 +RIR H3 H3 H H 0 21.026 -4.175 36.408 +RIR H4 H4 H H 0 21.702 -8.108 38.493 +RIR H5 H5 H H 0 22.468 -7.064 37.595 +RIR H6 H6 H H 0 22.132 -8.499 37.020 +RIR H7 H7 H H 0 18.154 -9.334 38.259 +RIR H8 H8 H H 0 19.686 -9.389 38.609 +RIR H9 H9 H H 0 19.168 -10.002 37.245 +RIR H10 H10 H H 0 16.250 -6.785 36.254 +RIR H11 H11 H H 0 16.486 -7.880 37.360 +RIR H12 H12 H H 0 16.666 -8.251 35.831 +RIR H13 H13 H H 0 17.290 -5.058 35.113 +RIR H14 H14 H H 0 18.677 -4.741 34.437 +RIR H15 H15 H H 0 18.290 -4.052 35.810 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RIR C17 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C18 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C19 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C20 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C21 C[5a](C[5a]C[5a]C)2(CH3){2|C<4>} +RIR C22 C(C[5a]C[5a]2)(H)3 +RIR C23 C(C[5a]C[5a]2)(H)3 +RIR C24 C(C[5a]C[5a]2)(H)3 +RIR C25 C(C[5a]C[5a]2)(H)3 +RIR C26 C(C[5a]C[5a]2)(H)3 +RIR H1 H(CC[5a]HH) +RIR H2 H(CC[5a]HH) +RIR H3 H(CC[5a]HH) +RIR H4 H(CC[5a]HH) +RIR H5 H(CC[5a]HH) +RIR H6 H(CC[5a]HH) +RIR H7 H(CC[5a]HH) +RIR H8 H(CC[5a]HH) +RIR H9 H(CC[5a]HH) +RIR H10 H(CC[5a]HH) +RIR H11 H(CC[5a]HH) +RIR H12 H(CC[5a]HH) +RIR H13 H(CC[5a]HH) +RIR H14 H(CC[5a]HH) +RIR H15 H(CC[5a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RIR IR1 C17 SINGLE n 2.18 0.09 2.18 0.09 +RIR IR1 C18 SINGLE n 2.18 0.09 2.18 0.09 +RIR IR1 C19 SINGLE n 2.18 0.09 2.18 0.09 +RIR IR1 C20 SINGLE n 2.18 0.09 2.18 0.09 +RIR IR1 C21 SINGLE n 2.18 0.09 2.18 0.09 +RIR C17 C18 DOUBLE y 1.404 0.0200 1.404 0.0200 +RIR C17 C21 SINGLE y 1.404 0.0200 1.404 0.0200 +RIR C17 C22 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C18 C19 SINGLE y 1.404 0.0200 1.404 0.0200 +RIR C18 C23 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C19 C20 SINGLE y 1.404 0.0200 1.404 0.0200 +RIR C19 C24 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C20 C21 DOUBLE y 1.404 0.0200 1.404 0.0200 +RIR C20 C25 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C21 C26 SINGLE n 1.500 0.0100 1.500 0.0100 +RIR C22 H1 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C22 H2 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C22 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C23 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C23 H5 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C23 H6 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C24 H7 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C24 H8 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C24 H9 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C25 H10 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C25 H11 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C25 H12 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C26 H13 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C26 H14 SINGLE n 1.092 0.0100 0.971 0.0135 +RIR C26 H15 SINGLE n 1.092 0.0100 0.971 0.0135 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RIR C18 C17 C21 108.000 1.50 +RIR C18 C17 C22 126.000 3.00 +RIR C21 C17 C22 126.000 3.00 +RIR C17 C18 C19 108.000 1.50 +RIR C17 C18 C23 126.000 3.00 +RIR C19 C18 C23 126.000 3.00 +RIR C18 C19 C20 108.000 1.50 +RIR C18 C19 C24 126.000 3.00 +RIR C20 C19 C24 126.000 3.00 +RIR C19 C20 C21 108.000 1.50 +RIR C19 C20 C25 126.000 3.00 +RIR C21 C20 C25 126.000 3.00 +RIR C17 C21 C20 108.000 1.50 +RIR C17 C21 C26 126.000 3.00 +RIR C20 C21 C26 126.000 3.00 +RIR C17 C22 H1 109.590 1.50 +RIR C17 C22 H2 109.590 1.50 +RIR C17 C22 H3 109.590 1.50 +RIR H1 C22 H2 109.322 1.87 +RIR H1 C22 H3 109.322 1.87 +RIR H2 C22 H3 109.322 1.87 +RIR C18 C23 H4 109.590 1.50 +RIR C18 C23 H5 109.590 1.50 +RIR C18 C23 H6 109.590 1.50 +RIR H4 C23 H5 109.322 1.87 +RIR H4 C23 H6 109.322 1.87 +RIR H5 C23 H6 109.322 1.87 +RIR C19 C24 H7 109.590 1.50 +RIR C19 C24 H8 109.590 1.50 +RIR C19 C24 H9 109.590 1.50 +RIR H7 C24 H8 109.322 1.87 +RIR H7 C24 H9 109.322 1.87 +RIR H8 C24 H9 109.322 1.87 +RIR C20 C25 H10 109.590 1.50 +RIR C20 C25 H11 109.590 1.50 +RIR C20 C25 H12 109.590 1.50 +RIR H10 C25 H11 109.322 1.87 +RIR H10 C25 H12 109.322 1.87 +RIR H11 C25 H12 109.322 1.87 +RIR C21 C26 H13 109.590 1.50 +RIR C21 C26 H14 109.590 1.50 +RIR C21 C26 H15 109.590 1.50 +RIR H13 C26 H14 109.322 1.87 +RIR H13 C26 H15 109.322 1.87 +RIR H14 C26 H15 109.322 1.87 +RIR C20 IR1 C17 67.95 5.0 +RIR C20 IR1 C18 68.07 5.0 +RIR C20 IR1 C19 40.43 5.0 +RIR C20 IR1 C21 40.58 5.0 +RIR C17 IR1 C18 40.38 5.0 +RIR C17 IR1 C19 67.78 5.0 +RIR C17 IR1 C21 40.44 5.0 +RIR C18 IR1 C19 40.37 5.0 +RIR C18 IR1 C21 68.16 5.0 +RIR C19 IR1 C21 68.07 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RIR const_0 C22 C17 C18 C23 0.000 0.0 1 +RIR const_1 C22 C17 C21 C26 0.000 0.0 1 +RIR sp2_sp3_1 C18 C17 C22 H1 150.000 20.0 6 +RIR const_2 C23 C18 C19 C24 0.000 0.0 1 +RIR sp2_sp3_2 C17 C18 C23 H4 150.000 20.0 6 +RIR const_3 C24 C19 C20 C25 0.000 0.0 1 +RIR sp2_sp3_3 C18 C19 C24 H7 150.000 20.0 6 +RIR const_4 C25 C20 C21 C26 0.000 0.0 1 +RIR sp2_sp3_4 C19 C20 C25 H10 150.000 20.0 6 +RIR sp2_sp3_5 C17 C21 C26 H13 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RIR plan-1 C17 0.020 +RIR plan-1 C18 0.020 +RIR plan-1 C19 0.020 +RIR plan-1 C20 0.020 +RIR plan-1 C21 0.020 +RIR plan-1 C22 0.020 +RIR plan-1 C23 0.020 +RIR plan-1 C24 0.020 +RIR plan-1 C25 0.020 +RIR plan-1 C26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RIR ring-1 C17 YES +RIR ring-1 C18 YES +RIR ring-1 C19 YES +RIR ring-1 C20 YES +RIR ring-1 C21 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RIR acedrg 311 'dictionary generator' +RIR 'acedrg_database' 12 'data source' +RIR rdkit 2019.09.1 'Chemoinformatics tool' +RIR servalcat 0.4.93 'optimization tool' +RIR metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RJU.cif b/r/RJU.cif index 586cbfac6d..763368bd4a 100644 --- a/r/RJU.cif +++ b/r/RJU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RJU RJU "Mn-Mo(6)-N(2)-O(24)-C(8) cluster" NON-POLYMER 50 34 . data_comp_RJU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,63 +20,63 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RJU MN1 MN1 MN MN 6.00 18.452 -26.980 -5.505 -RJU MO1 MO1 MO MO 10.00 19.863 -28.905 -4.458 -RJU MO2 MO2 MO MO 10.00 15.904 -26.778 -4.971 -RJU MO3 MO3 MO MO 10.00 17.287 -28.687 -3.919 -RJU MO4 MO4 MO MO 10.00 20.995 -27.207 -6.039 -RJU MO5 MO5 MO MO 10.00 17.067 -25.043 -6.582 -RJU MO6 MO6 MO MO 10.00 19.584 -25.256 -7.107 -RJU C1 C1 C CT 0 17.854 -28.605 -7.678 -RJU C2 C2 C CH2 0 18.038 -29.535 -6.460 -RJU C3 C3 C CH2 0 16.669 -27.635 -7.504 -RJU C4 C4 C CH2 0 19.155 -27.847 -8.025 -RJU C5 C5 C CT 0 19.047 -25.352 -3.322 -RJU C6 C6 C CH2 0 20.242 -26.312 -3.506 -RJU C7 C7 C CH2 0 17.740 -26.098 -2.986 -RJU C8 C8 C CH2 0 18.865 -24.424 -4.544 -RJU N1 N1 N N32 0 17.530 -29.484 -8.879 -RJU N2 N2 N N32 0 19.361 -24.452 -2.134 -RJU O1 O1 O OC -1 17.306 -26.986 -4.024 -RJU O10 O10 O O -2 15.873 -25.123 -5.370 -RJU O11 O11 O O -2 16.847 -30.311 -3.666 -RJU O12 O12 O O -2 20.102 -30.586 -4.351 -RJU O13 O13 O O -2 14.738 -26.500 -3.763 -RJU O14 O14 O O -2 16.479 -28.909 -2.438 -RJU O15 O15 O OC -1 18.555 -25.126 -5.755 -RJU O16 O16 O OC -1 19.600 -26.958 -6.990 -RJU O17 O17 O O -2 22.575 -27.158 -5.409 -RJU O18 O18 O O -2 21.131 -25.564 -6.464 -RJU O19 O19 O O -2 15.794 -24.629 -7.631 -RJU O2 O2 O OC -1 20.078 -27.221 -4.603 -RJU O20 O20 O O -2 18.127 -24.878 -7.906 -RJU O21 O21 O O -2 20.385 -25.021 -8.589 -RJU O22 O22 O O -2 22.167 -27.482 -7.241 -RJU O23 O23 O O -2 16.842 -23.360 -6.680 -RJU O24 O24 O O -2 20.018 -23.628 -7.342 -RJU O3 O3 O OC -1 18.351 -28.837 -5.245 -RJU O4 O4 O OC -1 16.825 -26.723 -6.407 -RJU O5 O5 O O -2 21.148 -29.305 -3.416 -RJU O6 O6 O O -2 18.761 -29.109 -3.176 -RJU O7 O7 O O -2 14.320 -26.824 -5.591 -RJU O8 O8 O O -2 15.750 -28.436 -4.609 -RJU O9 O9 O O -2 21.018 -28.879 -5.711 -RJU H1 H1 H H 0 18.754 -30.176 -6.645 -RJU H2 H2 H H 0 17.219 -30.052 -6.319 -RJU H3 H3 H H 0 15.847 -28.148 -7.366 -RJU H4 H4 H H 0 16.548 -27.117 -8.326 -RJU H5 H5 H H 0 19.022 -27.329 -8.845 -RJU H6 H6 H H 0 19.868 -28.492 -8.208 -RJU H7 H7 H H 0 20.370 -26.832 -2.686 -RJU H8 H8 H H 0 21.059 -25.793 -3.649 -RJU H9 H9 H H 0 17.029 -25.448 -2.810 -RJU H10 H10 H H 0 17.864 -26.616 -2.165 -RJU H11 H11 H H 0 19.684 -23.906 -4.685 -RJU H12 H12 H H 0 18.148 -23.782 -4.362 -RJU H13 H13 H H 0 16.780 -29.955 -8.776 -RJU H14 H14 H H 0 18.179 -30.062 -9.077 -RJU H16 H16 H H 0 20.097 -23.963 -2.249 -RJU H17 H17 H H 0 19.458 -24.901 -1.371 +RJU MN1 MN1 MN MN 6.00 18.530 -27.045 -5.352 +RJU MO2 MO2 MO MO 10.00 15.840 -26.828 -4.886 +RJU MO3 MO3 MO MO 10.00 17.249 -28.771 -3.655 +RJU MO5 MO5 MO MO 10.00 17.111 -25.074 -6.569 +RJU MO1 MO1 MO MO 10.00 19.947 -28.984 -4.084 +RJU MO6 MO6 MO MO 10.00 19.784 -25.327 -7.067 +RJU MO4 MO4 MO MO 10.00 21.213 -27.296 -5.815 +RJU C1 C1 C CT 0 18.034 -28.679 -7.362 +RJU C2 C2 C CH2 0 18.184 -29.556 -6.100 +RJU C3 C3 C CH2 0 16.838 -27.705 -7.274 +RJU C4 C4 C CH2 0 19.353 -27.944 -7.698 +RJU C5 C5 C CT 0 19.001 -25.421 -3.321 +RJU C6 C6 C CH2 0 20.204 -26.381 -3.413 +RJU C7 C7 C CH2 0 17.689 -26.163 -3.000 +RJU C8 C8 C CH2 0 18.865 -24.536 -4.587 +RJU N1 N1 N N32 0 17.763 -29.627 -8.523 +RJU N2 N2 N N32 0 19.275 -24.486 -2.151 +RJU O1 O1 O OC -1 17.277 -27.100 -4.005 +RJU O10 O10 O O -2 15.857 -25.219 -5.432 +RJU O11 O11 O O -1 16.795 -30.390 -3.399 +RJU O12 O12 O O -1 20.170 -30.664 -3.934 +RJU O13 O13 O O -1 14.648 -26.511 -3.714 +RJU O14 O14 O O -1 16.383 -28.906 -2.197 +RJU O15 O15 O OC -1 18.626 -25.265 -5.804 +RJU O16 O16 O OC -1 19.782 -26.999 -6.704 +RJU O17 O17 O O -1 22.745 -27.177 -5.084 +RJU O18 O18 O O -2 21.226 -25.644 -6.221 +RJU O19 O19 O O -1 15.876 -24.744 -7.691 +RJU O2 O2 O OC -1 20.129 -27.335 -4.488 +RJU O20 O20 O O -2 18.281 -25.008 -7.800 +RJU O21 O21 O O -1 20.633 -25.190 -8.536 +RJU O22 O22 O O -1 22.403 -27.630 -6.985 +RJU O23 O23 O O -1 16.887 -23.398 -6.755 +RJU O24 O24 O O -1 20.218 -23.698 -7.298 +RJU O3 O3 O OC -1 18.441 -28.826 -4.885 +RJU O4 O4 O OC -1 16.926 -26.739 -6.209 +RJU O5 O5 O O -1 21.194 -29.338 -2.982 +RJU O6 O6 O O -2 18.726 -29.176 -2.919 +RJU O7 O7 O O -1 14.292 -26.942 -5.582 +RJU O8 O8 O O -2 15.785 -28.479 -4.472 +RJU O9 O9 O O -2 21.120 -28.920 -5.313 +RJU H1 H1 H H 0 18.911 -30.197 -6.236 +RJU H2 H2 H H 0 17.369 -30.082 -5.976 +RJU H3 H3 H H 0 16.013 -28.218 -7.157 +RJU H4 H4 H H 0 16.749 -27.224 -8.121 +RJU H5 H5 H H 0 19.251 -27.470 -8.549 +RJU H6 H6 H H 0 20.066 -28.601 -7.828 +RJU H7 H7 H H 0 20.292 -26.870 -2.571 +RJU H8 H8 H H 0 21.025 -25.860 -3.522 +RJU H9 H9 H H 0 16.971 -25.511 -2.871 +RJU H10 H10 H H 0 17.788 -26.642 -2.152 +RJU H11 H11 H H 0 19.680 -24.007 -4.700 +RJU H12 H12 H H 0 18.134 -23.898 -4.459 +RJU H13 H13 H H 0 17.025 -30.115 -8.412 +RJU H14 H14 H H 0 17.689 -29.211 -9.307 +RJU H16 H16 H H 0 20.026 -24.016 -2.245 +RJU H17 H17 H H 0 18.616 -23.904 -2.003 loop_ _chem_comp_acedrg.comp_id @@ -144,48 +143,48 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RJU O1 MN1 SING n 1.92 0.05 1.92 0.05 -RJU O1 MO2 SING n 1.7 0.02 1.7 0.02 -RJU O1 MO3 SING n 1.7 0.02 1.7 0.02 -RJU O10 MO2 SING n 1.7 0.02 1.7 0.02 -RJU O10 MO5 SING n 1.7 0.02 1.7 0.02 -RJU O11 MO3 SING n 1.7 0.02 1.7 0.02 -RJU O12 MO1 SING n 1.7 0.02 1.7 0.02 -RJU O13 MO2 SING n 1.7 0.02 1.7 0.02 -RJU O14 MO3 SING n 1.7 0.02 1.7 0.02 -RJU O15 MN1 SING n 1.92 0.05 1.92 0.05 -RJU O15 MO6 SING n 1.7 0.02 1.7 0.02 -RJU O16 MN1 SING n 1.92 0.05 1.92 0.05 -RJU O16 MO4 SING n 1.7 0.02 1.7 0.02 -RJU O16 MO6 SING n 1.7 0.02 1.7 0.02 -RJU O17 MO4 SING n 1.7 0.02 1.7 0.02 -RJU O18 MO4 SING n 1.7 0.02 1.7 0.02 -RJU O18 MO6 SING n 1.7 0.02 1.7 0.02 -RJU O19 MO5 SING n 1.7 0.02 1.7 0.02 -RJU O2 MN1 SING n 1.92 0.05 1.92 0.05 -RJU O2 MO1 SING n 1.7 0.02 1.7 0.02 -RJU O2 MO4 SING n 1.7 0.02 1.7 0.02 -RJU O20 MO5 SING n 1.7 0.02 1.7 0.02 -RJU O20 MO6 SING n 1.7 0.02 1.7 0.02 -RJU O21 MO6 SING n 1.7 0.02 1.7 0.02 -RJU O22 MO4 SING n 1.7 0.02 1.7 0.02 -RJU O23 MO5 SING n 1.7 0.02 1.7 0.02 -RJU O24 MO6 SING n 1.7 0.02 1.7 0.02 -RJU O3 MN1 SING n 1.92 0.05 1.92 0.05 -RJU O3 MO1 SING n 1.7 0.02 1.7 0.02 -RJU O3 MO3 SING n 1.7 0.02 1.7 0.02 -RJU O4 MN1 SING n 1.92 0.05 1.92 0.05 -RJU O4 MO2 SING n 1.7 0.02 1.7 0.02 -RJU O4 MO5 SING n 1.7 0.02 1.7 0.02 -RJU O5 MO1 SING n 1.7 0.02 1.7 0.02 -RJU O6 MO1 SING n 1.7 0.02 1.7 0.02 -RJU O6 MO3 SING n 1.7 0.02 1.7 0.02 -RJU O7 MO2 SING n 1.7 0.02 1.7 0.02 -RJU O8 MO2 SING n 1.7 0.02 1.7 0.02 -RJU O8 MO3 SING n 1.7 0.02 1.7 0.02 -RJU O9 MO1 SING n 1.7 0.02 1.7 0.02 -RJU O9 MO4 SING n 1.7 0.02 1.7 0.02 -RJU O15 MO5 SING n 1.7 0.02 1.7 0.02 +RJU O1 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O1 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O1 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O10 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O10 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O11 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O13 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O14 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O15 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O15 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O16 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O16 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O17 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O18 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O19 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O2 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O2 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O20 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O20 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O21 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O22 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O23 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O24 MO6 SINGLE n 1.7 0.02 1.7 0.02 +RJU O3 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O3 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O4 MN1 SINGLE n 1.92 0.05 1.92 0.05 +RJU O4 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O4 MO5 SINGLE n 1.7 0.02 1.7 0.02 +RJU O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O6 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O6 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +RJU O8 MO3 SINGLE n 1.7 0.02 1.7 0.02 +RJU O9 MO1 SINGLE n 1.7 0.02 1.7 0.02 +RJU O9 MO4 SINGLE n 1.7 0.02 1.7 0.02 +RJU O15 MO5 SINGLE n 1.7 0.02 1.7 0.02 RJU C1 C2 SINGLE n 1.512 0.0200 1.512 0.0200 RJU C1 C3 SINGLE n 1.512 0.0200 1.512 0.0200 RJU C1 C4 SINGLE n 1.512 0.0200 1.512 0.0200 @@ -225,21 +224,45 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd RJU MN1 O1 C7 109.47 5.0 +RJU MN1 O1 MO2 109.47 5.0 +RJU MN1 O1 MO3 109.47 5.0 RJU MN1 O15 C8 109.47 5.0 +RJU MN1 O15 MO6 109.47 5.0 +RJU MN1 O15 MO5 109.47 5.0 RJU MN1 O16 C4 109.47 5.0 +RJU MN1 O16 MO4 109.47 5.0 +RJU MN1 O16 MO6 109.47 5.0 RJU MN1 O2 C6 109.47 5.0 +RJU MN1 O2 MO1 109.47 5.0 +RJU MN1 O2 MO4 109.47 5.0 RJU MN1 O3 C2 109.47 5.0 +RJU MN1 O3 MO1 109.47 5.0 +RJU MN1 O3 MO3 109.47 5.0 RJU MN1 O4 C3 109.47 5.0 +RJU MN1 O4 MO2 109.47 5.0 +RJU MN1 O4 MO5 109.47 5.0 RJU MO2 O1 C7 109.47 5.0 +RJU MO2 O1 MO3 109.47 5.0 +RJU MO2 O10 MO5 109.47 5.0 RJU MO2 O4 C3 109.47 5.0 +RJU MO2 O4 MO5 109.47 5.0 +RJU MO2 O8 MO3 109.47 5.0 RJU MO3 O1 C7 109.47 5.0 RJU MO3 O3 C2 109.47 5.0 +RJU MO3 O3 MO1 109.47 5.0 +RJU MO3 O6 MO1 109.47 5.0 +RJU MO5 O20 MO6 109.47 5.0 RJU MO5 O4 C3 109.47 5.0 RJU MO5 O15 C8 109.47 5.0 +RJU MO5 O15 MO6 109.47 5.0 RJU MO1 O2 C6 109.47 5.0 +RJU MO1 O2 MO4 109.47 5.0 RJU MO1 O3 C2 109.47 5.0 +RJU MO1 O9 MO4 109.47 5.0 RJU MO6 O15 C8 109.47 5.0 RJU MO6 O16 C4 109.47 5.0 +RJU MO6 O16 MO4 109.47 5.0 +RJU MO6 O18 MO4 109.47 5.0 RJU MO4 O16 C4 109.47 5.0 RJU MO4 O2 C6 109.47 5.0 RJU C2 C1 C3 109.500 3.00 @@ -296,111 +319,111 @@ RJU H13 N1 H14 107.486 3.00 RJU C5 N2 H16 109.745 3.00 RJU C5 N2 H17 109.745 3.00 RJU H16 N2 H17 107.486 3.00 -RJU O16 MN1 O3 90.011 6.528 -RJU O16 MN1 O4 90.011 6.528 -RJU O16 MN1 O15 90.011 6.528 -RJU O16 MN1 O1 173.034 7.452 -RJU O16 MN1 O2 90.011 6.528 -RJU O3 MN1 O4 90.011 6.528 -RJU O3 MN1 O15 173.034 7.452 -RJU O3 MN1 O1 90.011 6.528 -RJU O3 MN1 O2 90.011 6.528 -RJU O4 MN1 O15 90.011 6.528 -RJU O4 MN1 O1 90.011 6.528 -RJU O4 MN1 O2 173.034 7.452 -RJU O15 MN1 O1 90.011 6.528 -RJU O15 MN1 O2 90.011 6.528 -RJU O1 MN1 O2 90.011 6.528 -RJU O3 MO1 O9 89.154 11.008 -RJU O3 MO1 O12 89.154 11.008 -RJU O3 MO1 O2 89.154 11.008 -RJU O3 MO1 O6 89.154 11.008 -RJU O3 MO1 O5 159.773 8.617 -RJU O9 MO1 O12 89.154 11.008 -RJU O9 MO1 O2 89.154 11.008 -RJU O9 MO1 O6 159.711 8.469 -RJU O9 MO1 O5 89.154 11.008 -RJU O12 MO1 O2 159.711 8.469 -RJU O12 MO1 O6 89.154 11.008 -RJU O12 MO1 O5 89.154 11.008 -RJU O2 MO1 O6 89.154 11.008 -RJU O2 MO1 O5 89.154 11.008 -RJU O6 MO1 O5 89.154 11.008 -RJU O7 MO2 O4 89.154 11.011 -RJU O7 MO2 O13 89.154 11.011 -RJU O7 MO2 O1 159.701 8.453 -RJU O7 MO2 O8 89.154 11.011 -RJU O7 MO2 O10 89.154 11.011 -RJU O4 MO2 O13 159.762 8.603 -RJU O4 MO2 O1 89.154 11.011 -RJU O4 MO2 O8 89.154 11.011 -RJU O4 MO2 O10 89.154 11.011 -RJU O13 MO2 O1 89.154 11.011 -RJU O13 MO2 O8 89.154 11.011 -RJU O13 MO2 O10 89.154 11.011 -RJU O1 MO2 O8 89.154 11.011 -RJU O1 MO2 O10 89.154 11.011 -RJU O8 MO2 O10 159.762 8.603 -RJU O3 MO3 O11 89.142 11.077 -RJU O3 MO3 O1 89.142 11.077 -RJU O3 MO3 O14 159.637 8.64 -RJU O3 MO3 O6 89.142 11.077 -RJU O3 MO3 O8 89.142 11.077 -RJU O11 MO3 O1 159.637 8.64 -RJU O11 MO3 O14 89.142 11.077 -RJU O11 MO3 O6 89.142 11.077 -RJU O11 MO3 O8 89.142 11.077 -RJU O1 MO3 O14 89.142 11.077 -RJU O1 MO3 O6 89.142 11.077 -RJU O1 MO3 O8 89.142 11.077 -RJU O14 MO3 O6 89.142 11.077 -RJU O14 MO3 O8 89.142 11.077 -RJU O6 MO3 O8 159.637 8.64 -RJU O18 MO4 O22 89.153 11.008 -RJU O18 MO4 O16 89.153 11.008 -RJU O18 MO4 O9 159.765 8.584 -RJU O18 MO4 O2 89.153 11.008 -RJU O18 MO4 O17 89.153 11.008 -RJU O22 MO4 O16 89.153 11.008 -RJU O22 MO4 O9 89.153 11.008 -RJU O22 MO4 O2 159.765 8.584 -RJU O22 MO4 O17 89.153 11.008 -RJU O16 MO4 O9 89.153 11.008 -RJU O16 MO4 O2 89.153 11.008 -RJU O16 MO4 O17 159.705 8.439 -RJU O9 MO4 O2 89.153 11.008 -RJU O9 MO4 O17 89.153 11.008 -RJU O2 MO4 O17 89.153 11.008 -RJU O4 MO5 O15 89.154 11.014 -RJU O4 MO5 O19 89.154 11.014 -RJU O4 MO5 O20 89.154 11.014 -RJU O4 MO5 O23 159.741 8.594 -RJU O4 MO5 O10 89.154 11.014 -RJU O15 MO5 O19 159.682 8.451 -RJU O15 MO5 O20 89.154 11.014 -RJU O15 MO5 O23 89.154 11.014 -RJU O15 MO5 O10 89.154 11.014 -RJU O19 MO5 O20 89.154 11.014 -RJU O19 MO5 O23 89.154 11.014 -RJU O19 MO5 O10 89.154 11.014 -RJU O20 MO5 O23 89.154 11.014 -RJU O20 MO5 O10 159.682 8.451 -RJU O23 MO5 O10 89.154 11.014 -RJU O18 MO6 O15 89.152 11.006 -RJU O18 MO6 O24 89.152 11.006 -RJU O18 MO6 O16 89.152 11.006 -RJU O18 MO6 O20 159.734 8.522 -RJU O18 MO6 O21 89.152 11.006 -RJU O15 MO6 O24 89.152 11.006 -RJU O15 MO6 O16 89.152 11.006 -RJU O15 MO6 O20 89.152 11.006 -RJU O15 MO6 O21 159.734 8.522 -RJU O24 MO6 O16 159.8 8.681 -RJU O24 MO6 O20 89.152 11.006 -RJU O24 MO6 O21 89.152 11.006 -RJU O16 MO6 O20 89.152 11.006 -RJU O16 MO6 O21 89.152 11.006 -RJU O20 MO6 O21 89.152 11.006 +RJU O16 MN1 O3 90.01 6.53 +RJU O16 MN1 O4 90.01 6.53 +RJU O16 MN1 O15 90.01 6.53 +RJU O16 MN1 O1 180.0 10.15 +RJU O16 MN1 O2 90.01 6.53 +RJU O3 MN1 O4 90.01 6.53 +RJU O3 MN1 O15 180.0 10.15 +RJU O3 MN1 O1 90.01 6.53 +RJU O3 MN1 O2 90.01 6.53 +RJU O4 MN1 O15 90.01 6.53 +RJU O4 MN1 O1 90.01 6.53 +RJU O4 MN1 O2 180.0 10.15 +RJU O15 MN1 O1 90.01 6.53 +RJU O15 MN1 O2 90.01 6.53 +RJU O1 MN1 O2 90.01 6.53 +RJU O3 MO1 O9 89.16 11.0 +RJU O3 MO1 O12 89.16 11.0 +RJU O3 MO1 O2 89.16 11.0 +RJU O3 MO1 O6 89.16 11.0 +RJU O3 MO1 O5 159.78 8.56 +RJU O9 MO1 O12 89.16 11.0 +RJU O9 MO1 O2 89.16 11.0 +RJU O9 MO1 O6 159.72 8.42 +RJU O9 MO1 O5 89.16 11.0 +RJU O12 MO1 O2 159.72 8.42 +RJU O12 MO1 O6 89.16 11.0 +RJU O12 MO1 O5 89.16 11.0 +RJU O2 MO1 O6 89.16 11.0 +RJU O2 MO1 O5 89.16 11.0 +RJU O6 MO1 O5 89.16 11.0 +RJU O7 MO2 O4 89.15 11.04 +RJU O7 MO2 O13 89.15 11.04 +RJU O7 MO2 O1 159.68 8.6 +RJU O7 MO2 O8 89.15 11.04 +RJU O7 MO2 O10 89.15 11.04 +RJU O4 MO2 O13 159.68 8.6 +RJU O4 MO2 O1 89.15 11.04 +RJU O4 MO2 O8 89.15 11.04 +RJU O4 MO2 O10 89.15 11.04 +RJU O13 MO2 O1 89.15 11.04 +RJU O13 MO2 O8 89.15 11.04 +RJU O13 MO2 O10 89.15 11.04 +RJU O1 MO2 O8 89.15 11.04 +RJU O1 MO2 O10 89.15 11.04 +RJU O8 MO2 O10 159.68 8.6 +RJU O3 MO3 O11 89.17 10.97 +RJU O3 MO3 O1 89.17 10.97 +RJU O3 MO3 O14 159.89 8.69 +RJU O3 MO3 O6 89.17 10.97 +RJU O3 MO3 O8 89.17 10.97 +RJU O11 MO3 O1 159.83 8.54 +RJU O11 MO3 O14 89.17 10.97 +RJU O11 MO3 O6 89.17 10.97 +RJU O11 MO3 O8 89.17 10.97 +RJU O1 MO3 O14 89.17 10.97 +RJU O1 MO3 O6 89.17 10.97 +RJU O1 MO3 O8 89.17 10.97 +RJU O14 MO3 O6 89.17 10.97 +RJU O14 MO3 O8 89.17 10.97 +RJU O6 MO3 O8 159.89 8.69 +RJU O16 MO4 O22 89.15 11.0 +RJU O16 MO4 O9 89.15 11.0 +RJU O16 MO4 O18 89.15 11.0 +RJU O16 MO4 O2 89.15 11.0 +RJU O16 MO4 O17 159.71 8.41 +RJU O22 MO4 O9 89.15 11.0 +RJU O22 MO4 O18 89.15 11.0 +RJU O22 MO4 O2 159.77 8.55 +RJU O22 MO4 O17 89.15 11.0 +RJU O9 MO4 O18 159.77 8.55 +RJU O9 MO4 O2 89.15 11.0 +RJU O9 MO4 O17 89.15 11.0 +RJU O18 MO4 O2 89.15 11.0 +RJU O18 MO4 O17 89.15 11.0 +RJU O2 MO4 O17 89.15 11.0 +RJU O4 MO5 O15 89.15 11.01 +RJU O4 MO5 O19 89.15 11.01 +RJU O4 MO5 O20 89.15 11.01 +RJU O4 MO5 O23 159.73 8.54 +RJU O4 MO5 O10 89.15 11.01 +RJU O15 MO5 O19 159.73 8.54 +RJU O15 MO5 O20 89.15 11.01 +RJU O15 MO5 O23 89.15 11.01 +RJU O15 MO5 O10 89.15 11.01 +RJU O19 MO5 O20 89.15 11.01 +RJU O19 MO5 O23 89.15 11.01 +RJU O19 MO5 O10 89.15 11.01 +RJU O20 MO5 O23 89.15 11.01 +RJU O20 MO5 O10 159.73 8.54 +RJU O23 MO5 O10 89.15 11.01 +RJU O16 MO6 O15 89.15 11.01 +RJU O16 MO6 O20 89.15 11.01 +RJU O16 MO6 O24 159.73 8.54 +RJU O16 MO6 O18 89.15 11.01 +RJU O16 MO6 O21 89.15 11.01 +RJU O15 MO6 O20 89.15 11.01 +RJU O15 MO6 O24 89.15 11.01 +RJU O15 MO6 O18 89.15 11.01 +RJU O15 MO6 O21 159.73 8.54 +RJU O20 MO6 O24 89.15 11.01 +RJU O20 MO6 O18 159.73 8.54 +RJU O20 MO6 O21 89.15 11.01 +RJU O24 MO6 O18 89.15 11.01 +RJU O24 MO6 O21 89.15 11.01 +RJU O18 MO6 O21 89.15 11.01 loop_ _chem_comp_tor.comp_id @@ -412,14 +435,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RJU sp3_sp3_4 C3 C1 C2 O3 60.000 10.0 3 -RJU sp3_sp3_10 C2 C1 C3 O4 180.000 10.0 3 -RJU sp3_sp3_22 C2 C1 C4 O16 60.000 10.0 3 -RJU sp3_sp3_30 C2 C1 N1 H13 60.000 10.0 3 -RJU sp3_sp3_37 C7 C5 C6 O2 60.000 10.0 3 -RJU sp3_sp3_43 C6 C5 C7 O1 180.000 10.0 3 -RJU sp3_sp3_55 C6 C5 C8 O15 60.000 10.0 3 -RJU sp3_sp3_63 C6 C5 N2 H16 60.000 10.0 3 +RJU sp3_sp3_1 C3 C1 C2 O3 60.000 10.0 3 +RJU sp3_sp3_2 C2 C1 C3 O4 180.000 10.0 3 +RJU sp3_sp3_3 C2 C1 C4 O16 60.000 10.0 3 +RJU sp3_sp3_4 C2 C1 N1 H13 60.000 10.0 3 +RJU sp3_sp3_5 C7 C5 C6 O2 60.000 10.0 3 +RJU sp3_sp3_6 C6 C5 C7 O1 180.000 10.0 3 +RJU sp3_sp3_7 C6 C5 C8 O15 60.000 10.0 3 +RJU sp3_sp3_8 C6 C5 N2 H16 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -437,14 +460,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RJU acedrg 290 "dictionary generator" -RJU acedrg_database 12 "data source" -RJU rdkit 2019.09.1 "Chemoinformatics tool" -RJU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RJU servalcat 0.4.62 'optimization tool' +RJU acedrg 311 'dictionary generator' +RJU 'acedrg_database' 12 'data source' +RJU rdkit 2019.09.1 'Chemoinformatics tool' +RJU servalcat 0.4.93 'optimization tool' +RJU metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RKF.cif b/r/RKF.cif index c16fd1b536..ce04cd96f1 100644 --- a/r/RKF.cif +++ b/r/RKF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RKF RKF . NON-POLYMER 72 52 . data_comp_RKF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RKF RU RU RU RU 0.00 -1.026 -15.940 -0.648 -RKF F2 F2 F F 0 7.131 -20.078 -6.974 -RKF C17 C17 C CR6 0 6.469 -19.220 -6.172 -RKF C18 C18 C CR6 0 7.099 -18.005 -5.861 -RKF F1 F1 F F 0 8.320 -17.783 -6.387 -RKF C14 C14 C CR16 0 6.514 -17.082 -5.067 -RKF C13 C13 C CR66 0 5.224 -17.361 -4.536 -RKF N4 N4 N NRD6 0 4.625 -16.446 -3.738 -RKF C7 C7 C CR66 0 3.420 -16.749 -3.264 -RKF C8 C8 C CR66 0 2.746 -15.781 -2.399 -RKF C9 C9 C CR16 0 3.341 -14.558 -2.065 -RKF C11 C11 C CR16 0 2.670 -13.687 -1.252 -RKF C12 C12 C CR16 0 1.403 -14.049 -0.778 -RKF C10 C10 C CR66 0 1.457 -16.063 -1.870 -RKF N1 N1 N NRD6 0 0.800 -15.194 -1.064 -RKF C16 C16 C CR16 0 5.245 -19.531 -5.693 -RKF C15 C15 C CR66 0 4.586 -18.592 -4.851 -RKF N3 N3 N NRD6 0 3.358 -18.890 -4.363 -RKF C6 C6 C CR66 0 2.779 -17.984 -3.580 -RKF C5 C5 C CR66 0 1.453 -18.274 -3.036 -RKF C1 C1 C CR66 0 0.798 -17.334 -2.194 -RKF C4 C4 C CR16 0 0.791 -19.475 -3.322 -RKF C3 C3 C CR16 0 -0.448 -19.700 -2.788 -RKF C2 C2 C CR16 0 -1.017 -18.716 -1.970 -RKF N2 N2 N NRD6 0 -0.430 -17.566 -1.671 -RKF N12 N12 N NRD6 0 -2.872 -16.732 -0.303 -RKF C36 C36 C CR66 0 -3.638 -16.312 -1.343 -RKF C38 C38 C CR16 0 -3.451 -17.487 0.620 -RKF N5 N5 N NRD6 0 -0.326 -16.747 1.082 -RKF C20 C20 C CR16 0 0.261 -17.874 1.458 -RKF C21 C21 C CR16 0 0.741 -18.063 2.757 -RKF N6 N6 N NRD6 0 0.640 -17.139 3.682 -RKF C19 C19 C CR66 0 -0.452 -15.763 2.009 -RKF C22 C22 C CR66 0 0.039 -15.957 3.336 -RKF C23 C23 C CR16 0 -0.099 -14.914 4.301 -RKF C24 C24 C CR16 0 -0.685 -13.744 3.987 -RKF C25 C25 C CR66 0 -1.192 -13.497 2.675 -RKF N7 N7 N NRD6 0 -1.784 -12.297 2.381 -RKF C27 C27 C CR16 0 -2.233 -12.124 1.160 -RKF C28 C28 C CR16 0 -2.123 -13.111 0.178 -RKF C26 C26 C CR66 0 -1.080 -14.508 1.672 -RKF N8 N8 N NRD6 0 -1.557 -14.286 0.420 -RKF N9 N9 N NRD6 0 -1.771 -15.115 -2.349 -RKF C29 C29 C CR66 0 -3.076 -15.488 -2.386 -RKF C30 C30 C CR16 0 -1.320 -14.358 -3.339 -RKF C31 C31 C CR16 0 -2.141 -13.946 -4.392 -RKF N10 N10 N NRD6 0 -3.407 -14.284 -4.466 -RKF C32 C32 C CR66 0 -3.915 -15.067 -3.463 -RKF C33 C33 C CR16 0 -5.286 -15.465 -3.490 -RKF C34 C34 C CR16 0 -5.809 -16.234 -2.518 -RKF C35 C35 C CR66 0 -5.015 -16.682 -1.419 -RKF N11 N11 N NRD6 0 -5.573 -17.464 -0.442 -RKF C37 C37 C CR16 0 -4.799 -17.848 0.546 -RKF H1 H1 H H 0 6.949 -16.272 -4.868 -RKF H2 H2 H H 0 4.194 -14.331 -2.394 -RKF H3 H3 H H 0 3.049 -12.859 -1.015 -RKF H4 H4 H H 0 0.951 -13.442 -0.219 -RKF H5 H5 H H 0 4.836 -20.349 -5.910 -RKF H6 H6 H H 0 1.189 -20.126 -3.875 -RKF H7 H7 H H 0 -0.912 -20.499 -2.966 -RKF H8 H8 H H 0 -1.869 -18.882 -1.608 -RKF H9 H9 H H 0 -2.932 -17.791 1.357 -RKF H10 H10 H H 0 0.359 -18.576 0.824 -RKF H11 H11 H H 0 1.155 -18.890 2.979 -RKF H12 H12 H H 0 0.227 -15.048 5.176 -RKF H13 H13 H H 0 -0.762 -13.073 4.645 -RKF H14 H14 H H 0 -2.646 -11.297 0.938 -RKF H15 H15 H H 0 -2.464 -12.937 -0.692 -RKF H16 H16 H H 0 -0.409 -14.086 -3.332 -RKF H17 H17 H H 0 -1.771 -13.403 -5.080 -RKF H18 H18 H H 0 -5.834 -15.184 -4.204 -RKF H19 H19 H H 0 -6.718 -16.481 -2.562 -RKF H20 H20 H H 0 -5.169 -18.391 1.233 +RKF RU RU RU RU 0.00 -0.989 -15.949 -0.591 +RKF F2 F2 F F 0 6.997 -20.031 -7.199 +RKF C17 C17 C CR6 0 6.363 -19.184 -6.364 +RKF C18 C18 C CR6 0 6.998 -17.969 -6.066 +RKF F1 F1 F F 0 8.197 -17.735 -6.637 +RKF C14 C14 C CR16 0 6.441 -17.057 -5.239 +RKF C13 C13 C CR66 0 5.174 -17.349 -4.661 +RKF N4 N4 N NRD6 0 4.603 -16.444 -3.831 +RKF C7 C7 C CR66 0 3.418 -16.759 -3.314 +RKF C8 C8 C CR66 0 2.772 -15.804 -2.414 +RKF C9 C9 C CR16 0 3.363 -14.577 -2.085 +RKF C11 C11 C CR16 0 2.709 -13.724 -1.237 +RKF C12 C12 C CR16 0 1.464 -14.108 -0.722 +RKF C10 C10 C CR66 0 1.511 -16.103 -1.844 +RKF N1 N1 N NRD6 1 0.867 -15.255 -1.009 +RKF C16 C16 C CR16 0 5.161 -19.508 -5.839 +RKF C15 C15 C CR66 0 4.530 -18.581 -4.962 +RKF N3 N3 N NRD6 0 3.325 -18.891 -4.430 +RKF C6 C6 C CR66 0 2.772 -17.995 -3.616 +RKF C5 C5 C CR66 0 1.469 -18.297 -3.024 +RKF C1 C1 C CR66 0 0.850 -17.368 -2.154 +RKF C4 C4 C CR16 0 0.794 -19.496 -3.289 +RKF C3 C3 C CR16 0 -0.423 -19.722 -2.705 +RKF C2 C2 C CR16 0 -0.957 -18.743 -1.856 +RKF N2 N2 N NRD6 1 -0.355 -17.595 -1.582 +RKF N12 N12 N NRD6 1 -2.885 -16.698 -0.309 +RKF C36 C36 C CR66 0 -3.631 -16.340 -1.383 +RKF C38 C38 C CR16 0 -3.473 -17.422 0.633 +RKF N5 N5 N NRD6 1 -0.338 -16.674 1.221 +RKF C20 C20 C CR16 0 0.226 -17.802 1.628 +RKF C21 C21 C CR16 0 0.562 -18.015 2.970 +RKF N6 N6 N NRD6 0 0.340 -17.115 3.901 +RKF C19 C19 C CR66 0 -0.582 -15.722 2.154 +RKF C22 C22 C CR66 0 -0.243 -15.935 3.518 +RKF C23 C23 C CR16 0 -0.514 -14.911 4.477 +RKF C24 C24 C CR16 0 -1.085 -13.747 4.112 +RKF C25 C25 C CR66 0 -1.443 -13.491 2.753 +RKF N7 N7 N NRD6 0 -2.024 -12.303 2.395 +RKF C27 C27 C CR16 0 -2.328 -12.131 1.128 +RKF C28 C28 C CR16 0 -2.079 -13.110 0.159 +RKF C26 C26 C CR66 0 -1.191 -14.483 1.766 +RKF N8 N8 N NRD6 1 -1.518 -14.270 0.469 +RKF N9 N9 N NRD6 1 -1.745 -15.180 -2.342 +RKF C29 C29 C CR66 0 -3.043 -15.557 -2.430 +RKF C30 C30 C CR16 0 -1.246 -14.456 -3.334 +RKF C31 C31 C CR16 0 -2.023 -14.090 -4.440 +RKF N10 N10 N NRD6 0 -3.284 -14.438 -4.560 +RKF C32 C32 C CR66 0 -3.834 -15.186 -3.552 +RKF C33 C33 C CR16 0 -5.200 -15.601 -3.614 +RKF C34 C34 C CR16 0 -5.752 -16.336 -2.631 +RKF C35 C35 C CR66 0 -4.994 -16.730 -1.486 +RKF N11 N11 N NRD6 0 -5.568 -17.479 -0.491 +RKF C37 C37 C CR16 0 -4.815 -17.808 0.534 +RKF H1 H1 H H 0 6.878 -16.247 -5.050 +RKF H2 H2 H H 0 4.202 -14.336 -2.440 +RKF H3 H3 H H 0 3.087 -12.895 -1.002 +RKF H4 H4 H H 0 1.022 -13.514 -0.140 +RKF H5 H5 H H 0 4.748 -20.326 -6.048 +RKF H6 H6 H H 0 1.169 -20.144 -3.861 +RKF H7 H7 H H 0 -0.895 -20.520 -2.868 +RKF H8 H8 H H 0 -1.794 -18.908 -1.460 +RKF H9 H9 H H 0 -2.970 -17.685 1.396 +RKF H10 H10 H H 0 0.408 -18.485 0.991 +RKF H11 H11 H H 0 0.965 -18.839 3.219 +RKF H12 H12 H H 0 -0.288 -15.053 5.381 +RKF H13 H13 H H 0 -1.253 -13.088 4.766 +RKF H14 H14 H H 0 -2.732 -11.312 0.862 +RKF H15 H15 H H 0 -2.317 -12.938 -0.746 +RKF H16 H16 H H 0 -0.337 -14.180 -3.294 +RKF H17 H17 H H 0 -1.624 -13.571 -5.130 +RKF H18 H18 H H 0 -5.724 -15.354 -4.359 +RKF H19 H19 H H 0 -6.656 -16.596 -2.698 +RKF H20 H20 H H 0 -5.197 -18.327 1.233 loop_ _chem_comp_acedrg.comp_id @@ -182,12 +181,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RKF N9 RU SING n 2.07 0.06 2.07 0.06 -RKF N2 RU SING n 2.07 0.06 2.07 0.06 -RKF N1 RU SING n 2.07 0.06 2.07 0.06 -RKF RU N12 SING n 2.07 0.06 2.07 0.06 -RKF RU N8 SING n 2.07 0.06 2.07 0.06 -RKF RU N5 SING n 2.07 0.06 2.07 0.06 +RKF N9 RU SINGLE n 2.07 0.06 2.07 0.06 +RKF N2 RU SINGLE n 2.07 0.06 2.07 0.06 +RKF N1 RU SINGLE n 2.07 0.06 2.07 0.06 +RKF RU N12 SINGLE n 2.07 0.06 2.07 0.06 +RKF RU N8 SINGLE n 2.07 0.06 2.07 0.06 +RKF RU N5 SINGLE n 2.07 0.06 2.07 0.06 RKF F2 C17 SINGLE n 1.348 0.0100 1.348 0.0100 RKF C18 F1 SINGLE n 1.348 0.0100 1.348 0.0100 RKF C17 C18 DOUBLE y 1.403 0.0100 1.403 0.0100 @@ -276,147 +275,159 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RKF F2 C17 C18 117.591 1.50 -RKF F2 C17 C16 120.626 1.50 -RKF C18 C17 C16 121.784 1.50 -RKF F1 C18 C17 117.591 1.50 -RKF F1 C18 C14 120.626 1.50 -RKF C17 C18 C14 121.784 1.50 -RKF C18 C14 C13 118.581 1.50 -RKF C18 C14 H1 120.793 1.50 -RKF C13 C14 H1 120.622 1.50 -RKF C14 C13 C15 119.639 1.50 -RKF C14 C13 N4 118.967 1.50 -RKF C15 C13 N4 121.394 1.50 -RKF C13 N4 C7 116.796 1.50 -RKF N4 C7 C6 121.811 1.50 -RKF N4 C7 C8 118.567 1.50 -RKF C6 C7 C8 119.623 1.50 -RKF C7 C8 C9 121.337 1.50 -RKF C7 C8 C10 120.424 1.50 -RKF C9 C8 C10 118.239 1.50 -RKF C8 C9 C11 119.240 1.50 -RKF C8 C9 H2 120.369 1.50 -RKF C11 C9 H2 120.391 1.50 -RKF C9 C11 C12 118.678 1.50 -RKF C9 C11 H3 120.850 1.50 -RKF C12 C11 H3 120.472 1.50 -RKF C11 C12 N1 124.071 1.50 -RKF C11 C12 H4 118.169 1.50 -RKF N1 C12 H4 117.760 1.50 -RKF C8 C10 C1 119.954 1.50 -RKF C8 C10 N1 122.586 1.50 -RKF C1 C10 N1 117.460 1.50 -RKF C10 N1 C12 117.185 1.50 -RKF C17 C16 C15 118.581 1.50 -RKF C17 C16 H5 120.793 1.50 -RKF C15 C16 H5 120.622 1.50 -RKF C16 C15 C13 119.639 1.50 -RKF C16 C15 N3 118.967 1.50 -RKF C13 C15 N3 121.394 1.50 -RKF C15 N3 C6 116.796 1.50 -RKF N3 C6 C7 121.811 1.50 -RKF N3 C6 C5 118.567 1.50 -RKF C7 C6 C5 119.623 1.50 -RKF C6 C5 C4 121.337 1.50 -RKF C6 C5 C1 120.424 1.50 -RKF C4 C5 C1 118.239 1.50 -RKF C5 C1 C10 119.954 1.50 -RKF C5 C1 N2 122.586 1.50 -RKF C10 C1 N2 117.460 1.50 -RKF C5 C4 C3 119.240 1.50 -RKF C5 C4 H6 120.369 1.50 -RKF C3 C4 H6 120.391 1.50 -RKF C4 C3 C2 118.678 1.50 -RKF C4 C3 H7 120.850 1.50 -RKF C2 C3 H7 120.472 1.50 -RKF C3 C2 N2 124.071 1.50 -RKF C3 C2 H8 118.169 1.50 -RKF N2 C2 H8 117.760 1.50 -RKF C1 N2 C2 117.185 1.50 -RKF C36 N12 C38 117.711 1.50 -RKF C29 C36 C35 119.877 1.50 -RKF C29 C36 N12 119.908 1.50 -RKF C35 C36 N12 120.215 1.50 -RKF N12 C38 C37 122.153 1.50 -RKF N12 C38 H9 118.851 3.00 -RKF C37 C38 H9 118.996 2.52 -RKF C20 N5 C19 117.711 1.50 -RKF N5 C20 C21 122.153 1.50 -RKF N5 C20 H10 118.851 3.00 -RKF C21 C20 H10 118.996 2.52 -RKF C20 C21 N6 122.209 1.50 -RKF C20 C21 H11 119.032 2.52 -RKF N6 C21 H11 118.759 1.50 -RKF C21 N6 C22 117.496 1.50 -RKF N5 C19 C26 119.908 1.50 -RKF N5 C19 C22 120.215 1.50 -RKF C26 C19 C22 119.877 1.50 -RKF C19 C22 N6 120.215 1.50 -RKF C19 C22 C23 119.625 1.50 -RKF N6 C22 C23 120.160 1.50 -RKF C22 C23 C24 120.498 1.50 -RKF C22 C23 H12 119.696 1.50 -RKF C24 C23 H12 119.806 1.50 -RKF C25 C24 C23 120.498 1.50 -RKF C25 C24 H13 119.696 1.50 -RKF C23 C24 H13 119.806 1.50 -RKF C26 C25 N7 120.215 1.50 -RKF C26 C25 C24 119.625 1.50 -RKF N7 C25 C24 120.160 1.50 -RKF C27 N7 C25 117.496 1.50 -RKF C28 C27 N7 122.209 1.50 -RKF C28 C27 H14 119.032 2.52 -RKF N7 C27 H14 118.759 1.50 -RKF N8 C28 C27 122.153 1.50 -RKF N8 C28 H15 118.851 3.00 -RKF C27 C28 H15 118.996 2.52 -RKF N8 C26 C19 119.908 1.50 -RKF N8 C26 C25 120.215 1.50 -RKF C19 C26 C25 119.877 1.50 -RKF C28 N8 C26 117.711 1.50 -RKF C30 N9 C29 117.711 1.50 -RKF C32 C29 N9 120.215 1.50 -RKF C32 C29 C36 119.877 1.50 -RKF N9 C29 C36 119.908 1.50 -RKF C31 C30 N9 122.153 1.50 -RKF C31 C30 H16 118.996 2.52 -RKF N9 C30 H16 118.851 3.00 -RKF N10 C31 C30 122.209 1.50 -RKF N10 C31 H17 118.759 1.50 -RKF C30 C31 H17 119.032 2.52 -RKF C31 N10 C32 117.496 1.50 -RKF N10 C32 C33 120.160 1.50 -RKF N10 C32 C29 120.215 1.50 -RKF C33 C32 C29 119.625 1.50 -RKF C32 C33 C34 120.498 1.50 -RKF C32 C33 H18 119.696 1.50 -RKF C34 C33 H18 119.806 1.50 -RKF C33 C34 C35 120.498 1.50 -RKF C33 C34 H19 119.806 1.50 -RKF C35 C34 H19 119.696 1.50 -RKF C34 C35 C36 119.625 1.50 -RKF C34 C35 N11 120.160 1.50 -RKF C36 C35 N11 120.215 1.50 -RKF C35 N11 C37 117.496 1.50 -RKF N11 C37 C38 122.209 1.50 -RKF N11 C37 H20 118.759 1.50 -RKF C38 C37 H20 119.032 2.52 -RKF N2 RU N12 90.003 2.689 -RKF N2 RU N9 90.003 2.689 -RKF N2 RU N1 90.003 2.689 -RKF N2 RU N5 90.003 2.689 -RKF N2 RU N8 180.0 3.121 -RKF N12 RU N9 90.003 2.689 -RKF N12 RU N1 180.0 3.121 -RKF N12 RU N5 90.003 2.689 -RKF N12 RU N8 90.003 2.689 -RKF N9 RU N1 90.003 2.689 -RKF N9 RU N5 180.0 3.121 -RKF N9 RU N8 90.003 2.689 -RKF N1 RU N5 90.003 2.689 -RKF N1 RU N8 90.003 2.689 -RKF N5 RU N8 90.003 2.689 +RKF RU N9 C30 121.1445 5.0 +RKF RU N9 C29 121.1445 5.0 +RKF RU N2 C1 121.4075 5.0 +RKF RU N2 C2 121.4075 5.0 +RKF RU N1 C10 121.4075 5.0 +RKF RU N1 C12 121.4075 5.0 +RKF RU N12 C36 121.1445 5.0 +RKF RU N12 C38 121.1445 5.0 +RKF RU N8 C28 121.1445 5.0 +RKF RU N8 C26 121.1445 5.0 +RKF RU N5 C20 121.1445 5.0 +RKF RU N5 C19 121.1445 5.0 +RKF F2 C17 C18 117.591 1.50 +RKF F2 C17 C16 120.626 1.50 +RKF C18 C17 C16 121.784 1.50 +RKF F1 C18 C17 117.591 1.50 +RKF F1 C18 C14 120.626 1.50 +RKF C17 C18 C14 121.784 1.50 +RKF C18 C14 C13 118.581 1.50 +RKF C18 C14 H1 120.793 1.50 +RKF C13 C14 H1 120.622 1.50 +RKF C14 C13 C15 119.639 1.50 +RKF C14 C13 N4 118.967 1.50 +RKF C15 C13 N4 121.394 1.50 +RKF C13 N4 C7 116.796 1.50 +RKF N4 C7 C6 121.811 1.50 +RKF N4 C7 C8 118.567 1.50 +RKF C6 C7 C8 119.623 1.50 +RKF C7 C8 C9 121.337 1.50 +RKF C7 C8 C10 120.424 1.50 +RKF C9 C8 C10 118.239 1.50 +RKF C8 C9 C11 119.240 1.50 +RKF C8 C9 H2 120.369 1.50 +RKF C11 C9 H2 120.391 1.50 +RKF C9 C11 C12 118.678 1.50 +RKF C9 C11 H3 120.850 1.50 +RKF C12 C11 H3 120.472 1.50 +RKF C11 C12 N1 124.071 1.50 +RKF C11 C12 H4 118.169 1.50 +RKF N1 C12 H4 117.760 1.50 +RKF C8 C10 C1 119.954 1.50 +RKF C8 C10 N1 122.586 1.50 +RKF C1 C10 N1 117.460 1.50 +RKF C10 N1 C12 117.185 1.50 +RKF C17 C16 C15 118.581 1.50 +RKF C17 C16 H5 120.793 1.50 +RKF C15 C16 H5 120.622 1.50 +RKF C16 C15 C13 119.639 1.50 +RKF C16 C15 N3 118.967 1.50 +RKF C13 C15 N3 121.394 1.50 +RKF C15 N3 C6 116.796 1.50 +RKF N3 C6 C7 121.811 1.50 +RKF N3 C6 C5 118.567 1.50 +RKF C7 C6 C5 119.623 1.50 +RKF C6 C5 C4 121.337 1.50 +RKF C6 C5 C1 120.424 1.50 +RKF C4 C5 C1 118.239 1.50 +RKF C5 C1 C10 119.954 1.50 +RKF C5 C1 N2 122.586 1.50 +RKF C10 C1 N2 117.460 1.50 +RKF C5 C4 C3 119.240 1.50 +RKF C5 C4 H6 120.369 1.50 +RKF C3 C4 H6 120.391 1.50 +RKF C4 C3 C2 118.678 1.50 +RKF C4 C3 H7 120.850 1.50 +RKF C2 C3 H7 120.472 1.50 +RKF C3 C2 N2 124.071 1.50 +RKF C3 C2 H8 118.169 1.50 +RKF N2 C2 H8 117.760 1.50 +RKF C1 N2 C2 117.185 1.50 +RKF C36 N12 C38 117.711 1.50 +RKF C29 C36 C35 119.877 1.50 +RKF C29 C36 N12 119.908 1.50 +RKF C35 C36 N12 120.215 1.50 +RKF N12 C38 C37 122.153 1.50 +RKF N12 C38 H9 118.851 3.00 +RKF C37 C38 H9 118.996 2.52 +RKF C20 N5 C19 117.711 1.50 +RKF N5 C20 C21 122.153 1.50 +RKF N5 C20 H10 118.851 3.00 +RKF C21 C20 H10 118.996 2.52 +RKF C20 C21 N6 122.209 1.50 +RKF C20 C21 H11 119.032 2.52 +RKF N6 C21 H11 118.759 1.50 +RKF C21 N6 C22 117.496 1.50 +RKF N5 C19 C26 119.908 1.50 +RKF N5 C19 C22 120.215 1.50 +RKF C26 C19 C22 119.877 1.50 +RKF C19 C22 N6 120.215 1.50 +RKF C19 C22 C23 119.625 1.50 +RKF N6 C22 C23 120.160 1.50 +RKF C22 C23 C24 120.498 1.50 +RKF C22 C23 H12 119.696 1.50 +RKF C24 C23 H12 119.806 1.50 +RKF C25 C24 C23 120.498 1.50 +RKF C25 C24 H13 119.696 1.50 +RKF C23 C24 H13 119.806 1.50 +RKF C26 C25 N7 120.215 1.50 +RKF C26 C25 C24 119.625 1.50 +RKF N7 C25 C24 120.160 1.50 +RKF C27 N7 C25 117.496 1.50 +RKF C28 C27 N7 122.209 1.50 +RKF C28 C27 H14 119.032 2.52 +RKF N7 C27 H14 118.759 1.50 +RKF N8 C28 C27 122.153 1.50 +RKF N8 C28 H15 118.851 3.00 +RKF C27 C28 H15 118.996 2.52 +RKF N8 C26 C19 119.908 1.50 +RKF N8 C26 C25 120.215 1.50 +RKF C19 C26 C25 119.877 1.50 +RKF C28 N8 C26 117.711 1.50 +RKF C30 N9 C29 117.711 1.50 +RKF C32 C29 N9 120.215 1.50 +RKF C32 C29 C36 119.877 1.50 +RKF N9 C29 C36 119.908 1.50 +RKF C31 C30 N9 122.153 1.50 +RKF C31 C30 H16 118.996 2.52 +RKF N9 C30 H16 118.851 3.00 +RKF N10 C31 C30 122.209 1.50 +RKF N10 C31 H17 118.759 1.50 +RKF C30 C31 H17 119.032 2.52 +RKF C31 N10 C32 117.496 1.50 +RKF N10 C32 C33 120.160 1.50 +RKF N10 C32 C29 120.215 1.50 +RKF C33 C32 C29 119.625 1.50 +RKF C32 C33 C34 120.498 1.50 +RKF C32 C33 H18 119.696 1.50 +RKF C34 C33 H18 119.806 1.50 +RKF C33 C34 C35 120.498 1.50 +RKF C33 C34 H19 119.806 1.50 +RKF C35 C34 H19 119.696 1.50 +RKF C34 C35 C36 119.625 1.50 +RKF C34 C35 N11 120.160 1.50 +RKF C36 C35 N11 120.215 1.50 +RKF C35 N11 C37 117.496 1.50 +RKF N11 C37 C38 122.209 1.50 +RKF N11 C37 H20 118.759 1.50 +RKF C38 C37 H20 119.032 2.52 +RKF N9 RU N2 90.0 2.69 +RKF N9 RU N1 90.0 2.69 +RKF N9 RU N12 90.0 2.69 +RKF N9 RU N8 90.0 2.69 +RKF N9 RU N5 180.0 3.12 +RKF N2 RU N1 90.0 2.69 +RKF N2 RU N12 90.0 2.69 +RKF N2 RU N8 180.0 3.12 +RKF N2 RU N5 90.0 2.69 +RKF N1 RU N12 180.0 3.12 +RKF N1 RU N8 90.0 2.69 +RKF N1 RU N5 90.0 2.69 +RKF N12 RU N8 90.0 2.69 +RKF N12 RU N5 90.0 2.69 +RKF N8 RU N5 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -428,104 +439,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RKF const_sp2_sp2_9 C9 C11 C12 N1 0.000 0.0 1 -RKF const_12 H3 C11 C12 H4 0.000 0.0 1 -RKF const_13 C11 C12 N1 C10 0.000 0.0 1 -RKF const_15 C8 C10 N1 C12 0.000 0.0 1 -RKF const_29 C5 C1 C10 C8 0.000 0.0 1 -RKF const_32 N2 C1 C10 N1 0.000 0.0 1 -RKF const_53 C13 C15 C16 C17 0.000 0.0 1 -RKF const_56 N3 C15 C16 H5 0.000 0.0 1 -RKF const_57 C13 C15 N3 C6 0.000 0.0 1 -RKF const_59 C7 C6 N3 C15 0.000 0.0 1 -RKF const_21 C1 C5 C6 C7 0.000 0.0 1 -RKF const_24 C4 C5 C6 N3 0.000 0.0 1 -RKF const_25 C10 C1 C5 C6 0.000 0.0 1 -RKF const_28 N2 C1 C5 C4 0.000 0.0 1 -RKF const_97 C3 C4 C5 C1 0.000 0.0 1 -RKF const_100 H6 C4 C5 C6 0.000 0.0 1 -RKF const_111 C5 C1 N2 C2 0.000 0.0 1 -RKF const_167 C15 C16 C17 C18 0.000 0.0 1 -RKF const_170 H5 C16 C17 F2 0.000 0.0 1 -RKF const_37 C16 C17 C18 C14 0.000 0.0 1 -RKF const_40 F2 C17 C18 F1 0.000 0.0 1 -RKF const_101 C2 C3 C4 C5 0.000 0.0 1 -RKF const_104 H7 C3 C4 H6 0.000 0.0 1 -RKF const_105 N2 C2 C3 C4 0.000 0.0 1 -RKF const_108 H8 C2 C3 H7 0.000 0.0 1 -RKF const_109 C3 C2 N2 C1 0.000 0.0 1 -RKF const_153 C35 C36 N12 C38 0.000 0.0 1 -RKF const_179 C37 C38 N12 C36 0.000 0.0 1 -RKF const_137 C32 C29 C36 C35 0.000 0.0 1 -RKF const_140 N9 C29 C36 N12 0.000 0.0 1 -RKF const_155 C34 C35 C36 C29 0.000 0.0 1 -RKF const_158 N11 C35 C36 N12 0.000 0.0 1 -RKF const_163 N11 C37 C38 N12 0.000 0.0 1 -RKF const_166 H20 C37 C38 H9 0.000 0.0 1 -RKF const_63 C21 C20 N5 C19 0.000 0.0 1 -RKF const_181 C22 C19 N5 C20 0.000 0.0 1 -RKF const_65 N5 C20 C21 N6 0.000 0.0 1 -RKF const_68 H10 C20 C21 H11 0.000 0.0 1 -RKF const_69 C20 C21 N6 C22 0.000 0.0 1 -RKF const_41 C13 C14 C18 C17 0.000 0.0 1 -RKF const_44 H1 C14 C18 F1 0.000 0.0 1 -RKF const_71 C19 C22 N6 C21 0.000 0.0 1 -RKF const_73 N5 C19 C22 N6 0.000 0.0 1 -RKF const_76 C26 C19 C22 C23 0.000 0.0 1 -RKF const_77 C22 C19 C26 C25 0.000 0.0 1 -RKF const_80 N5 C19 C26 N8 0.000 0.0 1 -RKF const_93 C19 C22 C23 C24 0.000 0.0 1 -RKF const_96 N6 C22 C23 H12 0.000 0.0 1 -RKF const_89 C22 C23 C24 C25 0.000 0.0 1 -RKF const_92 H12 C23 C24 H13 0.000 0.0 1 -RKF const_85 C23 C24 C25 C26 0.000 0.0 1 -RKF const_88 H13 C24 C25 N7 0.000 0.0 1 -RKF const_183 C26 C25 N7 C27 0.000 0.0 1 -RKF const_81 N7 C25 C26 N8 0.000 0.0 1 -RKF const_84 C24 C25 C26 C19 0.000 0.0 1 -RKF const_121 C28 C27 N7 C25 0.000 0.0 1 -RKF const_117 N7 C27 C28 N8 0.000 0.0 1 -RKF const_120 H14 C27 C28 H15 0.000 0.0 1 -RKF const_115 C27 C28 N8 C26 0.000 0.0 1 -RKF const_113 C25 C26 N8 C28 0.000 0.0 1 -RKF const_177 C32 C29 N9 C30 0.000 0.0 1 -RKF const_123 C31 C30 N9 C29 0.000 0.0 1 -RKF const_133 N9 C29 C32 N10 0.000 0.0 1 -RKF const_136 C36 C29 C32 C33 0.000 0.0 1 -RKF const_125 N9 C30 C31 N10 0.000 0.0 1 -RKF const_128 H16 C30 C31 H17 0.000 0.0 1 -RKF const_129 C30 C31 N10 C32 0.000 0.0 1 -RKF const_131 C29 C32 N10 C31 0.000 0.0 1 -RKF const_141 C29 C32 C33 C34 0.000 0.0 1 -RKF const_144 N10 C32 C33 H18 0.000 0.0 1 -RKF const_145 C32 C33 C34 C35 0.000 0.0 1 -RKF const_148 H18 C33 C34 H19 0.000 0.0 1 -RKF const_149 C33 C34 C35 C36 0.000 0.0 1 -RKF const_152 H19 C34 C35 N11 0.000 0.0 1 -RKF const_159 C36 C35 N11 C37 0.000 0.0 1 -RKF const_45 C15 C13 C14 C18 0.000 0.0 1 -RKF const_48 N4 C13 C14 H1 0.000 0.0 1 -RKF const_161 C38 C37 N11 C35 0.000 0.0 1 -RKF const_49 C14 C13 C15 C16 0.000 0.0 1 -RKF const_52 N4 C13 C15 N3 0.000 0.0 1 -RKF const_171 C15 C13 N4 C7 0.000 0.0 1 -RKF const_61 C6 C7 N4 C13 0.000 0.0 1 -RKF const_17 N3 C6 C7 N4 0.000 0.0 1 -RKF const_20 C5 C6 C7 C8 0.000 0.0 1 -RKF const_173 C6 C7 C8 C10 0.000 0.0 1 -RKF const_176 N4 C7 C8 C9 0.000 0.0 1 -RKF const_33 C1 C10 C8 C7 0.000 0.0 1 -RKF const_36 N1 C10 C8 C9 0.000 0.0 1 -RKF const_sp2_sp2_1 C10 C8 C9 C11 0.000 0.0 1 -RKF const_sp2_sp2_4 C7 C8 C9 H2 0.000 0.0 1 -RKF const_sp2_sp2_5 C12 C11 C9 C8 0.000 0.0 1 -RKF const_sp2_sp2_8 H3 C11 C9 H2 0.000 0.0 1 +RKF const_0 C9 C11 C12 N1 0.000 0.0 1 +RKF const_1 C11 C12 N1 C10 0.000 0.0 1 +RKF const_2 C8 C10 N1 C12 0.000 0.0 1 +RKF const_3 C5 C1 C10 C8 0.000 0.0 1 +RKF const_4 C13 C15 C16 C17 0.000 0.0 1 +RKF const_5 C16 C15 N3 C6 180.000 0.0 1 +RKF const_6 C7 C6 N3 C15 0.000 0.0 1 +RKF const_7 C4 C5 C6 N3 0.000 0.0 1 +RKF const_8 C10 C1 C5 C6 0.000 0.0 1 +RKF const_9 C3 C4 C5 C6 180.000 0.0 1 +RKF const_10 C5 C1 N2 C2 0.000 0.0 1 +RKF const_11 C15 C16 C17 F2 180.000 0.0 1 +RKF const_12 F2 C17 C18 F1 0.000 0.0 1 +RKF const_13 C2 C3 C4 C5 0.000 0.0 1 +RKF const_14 N2 C2 C3 C4 0.000 0.0 1 +RKF const_15 C3 C2 N2 C1 0.000 0.0 1 +RKF const_16 C29 C36 N12 C38 180.000 0.0 1 +RKF const_17 C37 C38 N12 C36 0.000 0.0 1 +RKF const_18 C32 C29 C36 C35 0.000 0.0 1 +RKF const_19 C34 C35 C36 C29 0.000 0.0 1 +RKF const_20 N11 C37 C38 N12 0.000 0.0 1 +RKF const_21 C21 C20 N5 C19 0.000 0.0 1 +RKF const_22 C26 C19 N5 C20 180.000 0.0 1 +RKF const_23 N5 C20 C21 N6 0.000 0.0 1 +RKF const_24 C20 C21 N6 C22 0.000 0.0 1 +RKF const_25 C13 C14 C18 F1 180.000 0.0 1 +RKF const_26 C19 C22 N6 C21 0.000 0.0 1 +RKF const_27 N5 C19 C22 N6 0.000 0.0 1 +RKF const_28 N5 C19 C26 N8 0.000 0.0 1 +RKF const_29 C19 C22 C23 C24 0.000 0.0 1 +RKF const_30 C22 C23 C24 C25 0.000 0.0 1 +RKF const_31 C23 C24 C25 C26 0.000 0.0 1 +RKF const_32 C26 C25 N7 C27 0.000 0.0 1 +RKF const_33 N7 C25 C26 N8 0.000 0.0 1 +RKF const_34 C28 C27 N7 C25 0.000 0.0 1 +RKF const_35 N7 C27 C28 N8 0.000 0.0 1 +RKF const_36 C27 C28 N8 C26 0.000 0.0 1 +RKF const_37 C19 C26 N8 C28 180.000 0.0 1 +RKF const_38 C32 C29 N9 C30 0.000 0.0 1 +RKF const_39 C31 C30 N9 C29 0.000 0.0 1 +RKF const_40 N9 C29 C32 N10 0.000 0.0 1 +RKF const_41 N9 C30 C31 N10 0.000 0.0 1 +RKF const_42 C30 C31 N10 C32 0.000 0.0 1 +RKF const_43 C33 C32 N10 C31 180.000 0.0 1 +RKF const_44 N10 C32 C33 C34 180.000 0.0 1 +RKF const_45 C32 C33 C34 C35 0.000 0.0 1 +RKF const_46 C33 C34 C35 C36 0.000 0.0 1 +RKF const_47 C34 C35 N11 C37 180.000 0.0 1 +RKF const_48 C15 C13 C14 C18 0.000 0.0 1 +RKF const_49 C38 C37 N11 C35 0.000 0.0 1 +RKF const_50 C14 C13 C15 C16 0.000 0.0 1 +RKF const_51 C14 C13 N4 C7 180.000 0.0 1 +RKF const_52 C6 C7 N4 C13 0.000 0.0 1 +RKF const_53 N3 C6 C7 N4 0.000 0.0 1 +RKF const_54 N4 C7 C8 C9 0.000 0.0 1 +RKF const_55 C1 C10 C8 C7 0.000 0.0 1 +RKF const_56 C7 C8 C9 C11 180.000 0.0 1 +RKF const_57 C12 C11 C9 C8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RKF plan-12 RU 0.060 +RKF plan-12 N9 0.060 +RKF plan-12 C30 0.060 +RKF plan-12 C29 0.060 +RKF plan-13 RU 0.060 +RKF plan-13 N2 0.060 +RKF plan-13 C1 0.060 +RKF plan-13 C2 0.060 +RKF plan-14 RU 0.060 +RKF plan-14 N1 0.060 +RKF plan-14 C10 0.060 +RKF plan-14 C12 0.060 +RKF plan-15 RU 0.060 +RKF plan-15 N12 0.060 +RKF plan-15 C36 0.060 +RKF plan-15 C38 0.060 +RKF plan-16 RU 0.060 +RKF plan-16 N8 0.060 +RKF plan-16 C28 0.060 +RKF plan-16 C26 0.060 +RKF plan-17 RU 0.060 +RKF plan-17 N5 0.060 +RKF plan-17 C20 0.060 +RKF plan-17 C19 0.060 RKF plan-1 C1 0.020 RKF plan-1 C10 0.020 RKF plan-1 C11 0.020 @@ -724,14 +725,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RKF acedrg 290 "dictionary generator" -RKF acedrg_database 12 "data source" -RKF rdkit 2019.09.1 "Chemoinformatics tool" -RKF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RKF servalcat 0.4.62 'optimization tool' +RKF acedrg 311 'dictionary generator' +RKF 'acedrg_database' 12 'data source' +RKF rdkit 2019.09.1 'Chemoinformatics tool' +RKF servalcat 0.4.93 'optimization tool' +RKF metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RKL.cif b/r/RKL.cif index 3b75293318..1cf0db0aab 100644 --- a/r/RKL.cif +++ b/r/RKL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RKL RKL "Ru(tap)2(dppz) complex" NON-POLYMER 72 50 . data_comp_RKL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RKL RU RU RU RU 0.00 21.513 -6.392 -2.169 -RKL C1 C1 C CR66 0 19.228 -4.989 -3.239 -RKL N1 N1 N NRD6 0 20.179 -7.188 -3.637 -RKL C2 C2 C CR16 0 20.205 -3.587 -1.711 -RKL N2 N2 N NRD6 0 20.200 -4.766 -2.318 -RKL C3 C3 C CR16 0 19.275 -2.569 -1.955 -RKL N3 N3 N NRD6 0 16.269 -3.361 -4.775 -RKL C4 C4 C CR16 0 18.281 -2.789 -2.869 -RKL N4 N4 N NRD6 0 16.218 -5.860 -6.087 -RKL C5 C5 C CR66 0 18.227 -4.015 -3.542 -RKL N5 N5 N NRD6 0 22.494 -5.581 -0.450 -RKL C6 C6 C CR66 0 17.182 -4.299 -4.527 -RKL N6 N6 N NRD6 0 23.381 -4.870 2.122 -RKL C7 C7 C CR66 0 17.153 -5.563 -5.187 -RKL N7 N7 N NRD6 0 19.415 -8.744 1.629 -RKL C8 C8 C CR66 0 18.176 -6.564 -4.884 -RKL N8 N8 N NRD6 0 20.445 -7.551 -0.701 -RKL C9 C9 C CR16 0 18.183 -7.812 -5.519 -RKL N9 N9 N NRD6 0 22.866 -7.974 -2.479 -RKL C10 C10 C CR66 0 19.203 -6.291 -3.927 -RKL N10 N10 N NRD6 0 24.856 -9.741 -3.375 -RKL C11 C11 C CR16 0 19.160 -8.716 -5.205 -RKL N11 N11 N NRD6 0 24.924 -4.482 -5.203 -RKL C12 C12 C CR16 0 20.134 -8.357 -4.263 -RKL N12 N12 N NRD6 0 22.884 -5.283 -3.440 -RKL C13 C13 C CR66 0 15.286 -4.916 -6.349 -RKL C14 C14 C CR16 0 14.260 -5.175 -7.299 -RKL C15 C15 C CR66 0 15.314 -3.651 -5.687 -RKL C16 C16 C CR16 0 14.314 -2.688 -5.997 -RKL C17 C17 C CR16 0 13.349 -2.976 -6.914 -RKL C18 C18 C CR16 0 13.321 -4.226 -7.567 -RKL C19 C19 C CR66 0 21.952 -6.176 0.649 -RKL C20 C20 C CR16 0 23.432 -4.666 -0.244 -RKL C21 C21 C CR16 0 23.869 -4.316 1.038 -RKL C22 C22 C CR66 0 22.406 -5.818 1.963 -RKL C23 C23 C CR16 0 21.840 -6.452 3.112 -RKL C24 C24 C CR16 0 20.885 -7.391 2.993 -RKL C25 C25 C CR66 0 20.391 -7.788 1.713 -RKL C26 C26 C CR66 0 20.919 -7.184 0.521 -RKL C27 C27 C CR16 0 18.996 -9.077 0.432 -RKL C28 C28 C CR16 0 19.506 -8.489 -0.729 -RKL C29 C29 C CR66 0 23.819 -7.543 -3.351 -RKL C30 C30 C CR16 0 22.922 -9.242 -2.092 -RKL C31 C31 C CR16 0 23.913 -10.118 -2.545 -RKL C32 C32 C CR66 0 24.841 -8.441 -3.805 -RKL C33 C33 C CR16 0 25.846 -7.981 -4.711 -RKL C34 C34 C CR16 0 25.865 -6.710 -5.148 -RKL C35 C35 C CR66 0 24.876 -5.768 -4.734 -RKL C36 C36 C CR66 0 23.837 -6.172 -3.827 -RKL C37 C37 C CR16 0 23.996 -3.653 -4.790 -RKL C38 C38 C CR16 0 22.982 -4.045 -3.912 -RKL H2 H2 H H 0 20.884 -3.421 -1.083 -RKL H3 H3 H H 0 19.328 -1.753 -1.489 -RKL H4 H4 H H 0 17.644 -2.116 -3.041 -RKL H9 H9 H H 0 17.523 -8.035 -6.153 -RKL H11 H11 H H 0 19.187 -9.559 -5.621 -RKL H12 H12 H H 0 20.798 -8.988 -4.058 -RKL H14 H14 H H 0 14.233 -6.008 -7.743 -RKL H16 H16 H H 0 14.324 -1.849 -5.565 -RKL H17 H17 H H 0 12.690 -2.331 -7.113 -RKL H18 H18 H H 0 12.644 -4.407 -8.200 -RKL H20 H20 H H 0 23.821 -4.233 -0.996 -RKL H21 H21 H H 0 24.548 -3.656 1.128 -RKL H23 H23 H H 0 22.148 -6.212 3.970 -RKL H24 H24 H H 0 20.530 -7.791 3.769 -RKL H27 H27 H H 0 18.318 -9.739 0.353 -RKL H28 H28 H H 0 19.158 -8.770 -1.564 -RKL H30 H30 H H 0 22.261 -9.567 -1.491 -RKL H31 H31 H H 0 23.910 -11.016 -2.235 -RKL H33 H33 H H 0 26.515 -8.579 -5.000 -RKL H34 H34 H H 0 26.541 -6.436 -5.747 -RKL H37 H37 H H 0 24.011 -2.756 -5.106 -RKL H38 H38 H H 0 22.338 -3.400 -3.656 +RKL RU RU RU RU 0.00 21.440 -6.351 -2.136 +RKL C1 C1 C CR66 0 19.163 -4.967 -3.244 +RKL N1 N1 N NRD6 1 20.147 -7.141 -3.588 +RKL C2 C2 C CR16 0 20.099 -3.575 -1.683 +RKL N2 N2 N NRD6 1 20.110 -4.749 -2.299 +RKL C3 C3 C CR16 0 19.169 -2.560 -1.948 +RKL N3 N3 N NRD6 0 16.252 -3.366 -4.879 +RKL C4 C4 C CR16 0 18.203 -2.778 -2.894 +RKL N4 N4 N NRD6 0 16.277 -5.867 -6.192 +RKL C5 C5 C CR66 0 18.173 -4.001 -3.576 +RKL N5 N5 N NRD6 1 22.457 -5.533 -0.463 +RKL C6 C6 C CR66 0 17.165 -4.293 -4.597 +RKL N6 N6 N NRD6 0 23.674 -5.025 2.014 +RKL C7 C7 C CR66 0 17.174 -5.558 -5.258 +RKL N7 N7 N NRD6 0 19.571 -8.775 1.683 +RKL C8 C8 C CR66 0 18.195 -6.549 -4.917 +RKL N8 N8 N NRD6 1 20.387 -7.406 -0.627 +RKL C9 C9 C CR16 0 18.244 -7.799 -5.544 +RKL N9 N9 N NRD6 1 22.797 -7.939 -2.374 +RKL C10 C10 C CR66 0 19.174 -6.261 -3.928 +RKL N10 N10 N NRD6 0 24.805 -9.744 -3.131 +RKL C11 C11 C CR16 0 19.220 -8.689 -5.186 +RKL N11 N11 N NRD6 0 24.786 -4.602 -5.271 +RKL C12 C12 C CR16 0 20.147 -8.315 -4.203 +RKL N12 N12 N NRD6 1 22.776 -5.361 -3.467 +RKL C13 C13 C CR66 0 15.346 -4.933 -6.489 +RKL C14 C14 C CR16 0 14.360 -5.206 -7.476 +RKL C15 C15 C CR66 0 15.335 -3.668 -5.827 +RKL C16 C16 C CR16 0 14.336 -2.718 -6.176 +RKL C17 C17 C CR16 0 13.410 -3.018 -7.128 +RKL C18 C18 C CR16 0 13.421 -4.269 -7.781 +RKL C19 C19 C CR66 0 22.047 -6.192 0.651 +RKL C20 C20 C CR16 0 23.433 -4.646 -0.323 +RKL C21 C21 C CR16 0 24.037 -4.400 0.917 +RKL C22 C22 C CR66 0 22.663 -5.944 1.914 +RKL C23 C23 C CR16 0 22.217 -6.658 3.068 +RKL C24 C24 C CR16 0 21.226 -7.566 2.988 +RKL C25 C25 C CR66 0 20.579 -7.849 1.745 +RKL C26 C26 C CR66 0 20.988 -7.159 0.565 +RKL C27 C27 C CR16 0 19.017 -8.990 0.513 +RKL C28 C28 C CR16 0 19.418 -8.311 -0.645 +RKL C29 C29 C CR66 0 23.756 -7.566 -3.260 +RKL C30 C30 C CR16 0 22.854 -9.175 -1.897 +RKL C31 C31 C CR16 0 23.858 -10.071 -2.283 +RKL C32 C32 C CR66 0 24.784 -8.475 -3.647 +RKL C33 C33 C CR16 0 25.785 -8.053 -4.576 +RKL C34 C34 C CR16 0 25.783 -6.809 -5.090 +RKL C35 C35 C CR66 0 24.774 -5.862 -4.734 +RKL C36 C36 C CR66 0 23.751 -6.238 -3.813 +RKL C37 C37 C CR16 0 23.834 -3.776 -4.901 +RKL C38 C38 C CR16 0 22.828 -4.147 -4.000 +RKL H2 H2 H H 0 20.759 -3.414 -1.032 +RKL H3 H3 H H 0 19.206 -1.746 -1.478 +RKL H4 H4 H H 0 17.569 -2.106 -3.082 +RKL H9 H9 H H 0 17.613 -8.035 -6.203 +RKL H11 H11 H H 0 19.274 -9.535 -5.595 +RKL H12 H12 H H 0 20.812 -8.934 -3.969 +RKL H14 H14 H H 0 14.361 -6.040 -7.919 +RKL H16 H16 H H 0 14.319 -1.878 -5.745 +RKL H17 H17 H H 0 12.750 -2.381 -7.352 +RKL H18 H18 H H 0 12.771 -4.459 -8.438 +RKL H20 H20 H H 0 23.736 -4.169 -1.087 +RKL H21 H21 H H 0 24.738 -3.760 0.967 +RKL H23 H23 H H 0 22.627 -6.493 3.901 +RKL H24 H24 H H 0 20.951 -8.022 3.766 +RKL H27 H27 H H 0 18.315 -9.629 0.450 +RKL H28 H28 H H 0 18.980 -8.506 -1.464 +RKL H30 H30 H H 0 22.190 -9.463 -1.280 +RKL H31 H31 H H 0 23.859 -10.948 -1.913 +RKL H33 H33 H H 0 26.465 -8.657 -4.827 +RKL H34 H34 H H 0 26.456 -6.559 -5.701 +RKL H37 H37 H H 0 23.824 -2.897 -5.264 +RKL H38 H38 H H 0 22.163 -3.510 -3.774 loop_ _chem_comp_acedrg.comp_id @@ -182,12 +181,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RKL RU N1 SING n 2.07 0.06 2.07 0.06 -RKL RU N2 SING n 2.07 0.06 2.07 0.06 -RKL RU N5 SING n 2.07 0.06 2.07 0.06 -RKL RU N8 SING n 2.07 0.06 2.07 0.06 -RKL RU N9 SING n 2.07 0.06 2.07 0.06 -RKL RU N12 SING n 2.07 0.06 2.07 0.06 +RKL RU N1 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N5 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N8 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N9 SINGLE n 2.07 0.06 2.07 0.06 +RKL RU N12 SINGLE n 2.07 0.06 2.07 0.06 RKL C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 RKL C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 RKL C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 @@ -276,147 +275,159 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RKL N2 C1 C5 122.586 1.50 -RKL N2 C1 C10 117.460 1.50 -RKL C5 C1 C10 119.954 1.50 -RKL C10 N1 C12 117.185 1.50 -RKL N2 C2 C3 124.071 1.50 -RKL N2 C2 H2 117.760 1.50 -RKL C3 C2 H2 118.169 1.50 -RKL C1 N2 C2 117.185 1.50 -RKL C2 C3 C4 118.678 1.50 -RKL C2 C3 H3 120.472 1.50 -RKL C4 C3 H3 120.851 1.50 -RKL C6 N3 C15 116.796 1.50 -RKL C3 C4 C5 119.240 1.50 -RKL C3 C4 H4 120.391 1.50 -RKL C5 C4 H4 120.369 1.50 -RKL C7 N4 C13 116.796 1.50 -RKL C1 C5 C4 118.239 1.50 -RKL C1 C5 C6 120.424 1.50 -RKL C4 C5 C6 121.337 1.50 -RKL C19 N5 C20 117.711 1.50 -RKL N3 C6 C5 118.567 1.50 -RKL N3 C6 C7 121.811 1.50 -RKL C5 C6 C7 119.623 1.50 -RKL C21 N6 C22 117.496 1.50 -RKL N4 C7 C6 121.811 1.50 -RKL N4 C7 C8 118.567 1.50 -RKL C6 C7 C8 119.623 1.50 -RKL C25 N7 C27 117.496 1.50 -RKL C7 C8 C9 121.337 1.50 -RKL C7 C8 C10 120.424 1.50 -RKL C9 C8 C10 118.239 1.50 -RKL C26 N8 C28 117.711 1.50 -RKL C8 C9 C11 119.240 1.50 -RKL C8 C9 H9 120.369 1.50 -RKL C11 C9 H9 120.391 1.50 -RKL C29 N9 C30 117.711 1.50 -RKL C1 C10 N1 117.460 1.50 -RKL C1 C10 C8 119.954 1.50 -RKL N1 C10 C8 122.586 1.50 -RKL C31 N10 C32 117.496 1.50 -RKL C9 C11 C12 118.678 1.50 -RKL C9 C11 H11 120.850 1.50 -RKL C12 C11 H11 120.472 1.50 -RKL C35 N11 C37 117.496 1.50 -RKL N1 C12 C11 124.071 1.50 -RKL N1 C12 H12 117.760 1.50 -RKL C11 C12 H12 118.169 1.50 -RKL C36 N12 C38 117.711 1.50 -RKL N4 C13 C14 119.544 1.50 -RKL N4 C13 C15 121.394 1.50 -RKL C14 C13 C15 119.062 1.50 -RKL C13 C14 C18 120.142 1.50 -RKL C13 C14 H14 119.652 1.53 -RKL C18 C14 H14 120.207 1.50 -RKL N3 C15 C13 121.394 1.50 -RKL N3 C15 C16 119.544 1.50 -RKL C13 C15 C16 119.062 1.50 -RKL C15 C16 C17 120.142 1.50 -RKL C15 C16 H16 119.652 1.53 -RKL C17 C16 H16 120.207 1.50 -RKL C16 C17 C18 120.796 1.50 -RKL C16 C17 H17 119.521 1.50 -RKL C18 C17 H17 119.683 1.50 -RKL C14 C18 C17 120.796 1.50 -RKL C14 C18 H18 119.521 1.50 -RKL C17 C18 H18 119.683 1.50 -RKL N5 C19 C22 120.215 1.50 -RKL N5 C19 C26 119.908 1.50 -RKL C22 C19 C26 119.877 1.50 -RKL N5 C20 C21 122.153 1.50 -RKL N5 C20 H20 118.851 3.00 -RKL C21 C20 H20 118.996 2.52 -RKL N6 C21 C20 122.209 1.50 -RKL N6 C21 H21 118.759 1.50 -RKL C20 C21 H21 119.032 2.52 -RKL N6 C22 C19 120.215 1.50 -RKL N6 C22 C23 120.160 1.50 -RKL C19 C22 C23 119.625 1.50 -RKL C22 C23 C24 120.498 1.50 -RKL C22 C23 H23 119.696 1.50 -RKL C24 C23 H23 119.806 1.50 -RKL C23 C24 C25 120.498 1.50 -RKL C23 C24 H24 119.806 1.50 -RKL C25 C24 H24 119.696 1.50 -RKL N7 C25 C24 120.160 1.50 -RKL N7 C25 C26 120.215 1.50 -RKL C24 C25 C26 119.625 1.50 -RKL N8 C26 C19 119.908 1.50 -RKL N8 C26 C25 120.215 1.50 -RKL C19 C26 C25 119.877 1.50 -RKL N7 C27 C28 122.209 1.50 -RKL N7 C27 H27 118.759 1.50 -RKL C28 C27 H27 119.032 2.52 -RKL N8 C28 C27 122.153 1.50 -RKL N8 C28 H28 118.851 3.00 -RKL C27 C28 H28 118.996 2.52 -RKL N9 C29 C32 120.215 1.50 -RKL N9 C29 C36 119.908 1.50 -RKL C32 C29 C36 119.877 1.50 -RKL N9 C30 C31 122.153 1.50 -RKL N9 C30 H30 118.851 3.00 -RKL C31 C30 H30 118.996 2.52 -RKL N10 C31 C30 122.209 1.50 -RKL N10 C31 H31 118.759 1.50 -RKL C30 C31 H31 119.032 2.52 -RKL N10 C32 C29 120.215 1.50 -RKL N10 C32 C33 120.160 1.50 -RKL C29 C32 C33 119.625 1.50 -RKL C32 C33 C34 120.498 1.50 -RKL C32 C33 H33 119.696 1.50 -RKL C34 C33 H33 119.806 1.50 -RKL C33 C34 C35 120.498 1.50 -RKL C33 C34 H34 119.806 1.50 -RKL C35 C34 H34 119.696 1.50 -RKL N11 C35 C34 120.160 1.50 -RKL N11 C35 C36 120.215 1.50 -RKL C34 C35 C36 119.625 1.50 -RKL N12 C36 C29 119.908 1.50 -RKL N12 C36 C35 120.215 1.50 -RKL C29 C36 C35 119.877 1.50 -RKL N11 C37 C38 122.209 1.50 -RKL N11 C37 H37 118.759 1.50 -RKL C38 C37 H37 119.032 2.52 -RKL N12 C38 C37 122.153 1.50 -RKL N12 C38 H38 118.851 3.00 -RKL C37 C38 H38 118.996 2.52 -RKL N5 RU N8 90.003 2.689 -RKL N5 RU N1 180.0 3.121 -RKL N5 RU N2 90.003 2.689 -RKL N5 RU N9 90.003 2.689 -RKL N5 RU N12 90.003 2.689 -RKL N8 RU N1 90.003 2.689 -RKL N8 RU N2 90.003 2.689 -RKL N8 RU N9 90.003 2.689 -RKL N8 RU N12 180.0 3.121 -RKL N1 RU N2 90.003 2.689 -RKL N1 RU N9 90.003 2.689 -RKL N1 RU N12 90.003 2.689 -RKL N2 RU N9 180.0 3.121 -RKL N2 RU N12 90.003 2.689 -RKL N9 RU N12 90.003 2.689 +RKL RU N1 C10 121.4075 5.0 +RKL RU N1 C12 121.4075 5.0 +RKL RU N2 C1 121.4075 5.0 +RKL RU N2 C2 121.4075 5.0 +RKL RU N5 C19 121.1445 5.0 +RKL RU N5 C20 121.1445 5.0 +RKL RU N8 C26 121.1445 5.0 +RKL RU N8 C28 121.1445 5.0 +RKL RU N9 C29 121.1445 5.0 +RKL RU N9 C30 121.1445 5.0 +RKL RU N12 C36 121.1445 5.0 +RKL RU N12 C38 121.1445 5.0 +RKL N2 C1 C5 122.586 1.50 +RKL N2 C1 C10 117.460 1.50 +RKL C5 C1 C10 119.954 1.50 +RKL C10 N1 C12 117.185 1.50 +RKL N2 C2 C3 124.071 1.50 +RKL N2 C2 H2 117.760 1.50 +RKL C3 C2 H2 118.169 1.50 +RKL C1 N2 C2 117.185 1.50 +RKL C2 C3 C4 118.678 1.50 +RKL C2 C3 H3 120.472 1.50 +RKL C4 C3 H3 120.851 1.50 +RKL C6 N3 C15 116.796 1.50 +RKL C3 C4 C5 119.240 1.50 +RKL C3 C4 H4 120.391 1.50 +RKL C5 C4 H4 120.369 1.50 +RKL C7 N4 C13 116.796 1.50 +RKL C1 C5 C4 118.239 1.50 +RKL C1 C5 C6 120.424 1.50 +RKL C4 C5 C6 121.337 1.50 +RKL C19 N5 C20 117.711 1.50 +RKL N3 C6 C5 118.567 1.50 +RKL N3 C6 C7 121.811 1.50 +RKL C5 C6 C7 119.623 1.50 +RKL C21 N6 C22 117.496 1.50 +RKL N4 C7 C6 121.811 1.50 +RKL N4 C7 C8 118.567 1.50 +RKL C6 C7 C8 119.623 1.50 +RKL C25 N7 C27 117.496 1.50 +RKL C7 C8 C9 121.337 1.50 +RKL C7 C8 C10 120.424 1.50 +RKL C9 C8 C10 118.239 1.50 +RKL C26 N8 C28 117.711 1.50 +RKL C8 C9 C11 119.240 1.50 +RKL C8 C9 H9 120.369 1.50 +RKL C11 C9 H9 120.391 1.50 +RKL C29 N9 C30 117.711 1.50 +RKL C1 C10 N1 117.460 1.50 +RKL C1 C10 C8 119.954 1.50 +RKL N1 C10 C8 122.586 1.50 +RKL C31 N10 C32 117.496 1.50 +RKL C9 C11 C12 118.678 1.50 +RKL C9 C11 H11 120.850 1.50 +RKL C12 C11 H11 120.472 1.50 +RKL C35 N11 C37 117.496 1.50 +RKL N1 C12 C11 124.071 1.50 +RKL N1 C12 H12 117.760 1.50 +RKL C11 C12 H12 118.169 1.50 +RKL C36 N12 C38 117.711 1.50 +RKL N4 C13 C14 119.544 1.50 +RKL N4 C13 C15 121.394 1.50 +RKL C14 C13 C15 119.062 1.50 +RKL C13 C14 C18 120.142 1.50 +RKL C13 C14 H14 119.652 1.53 +RKL C18 C14 H14 120.207 1.50 +RKL N3 C15 C13 121.394 1.50 +RKL N3 C15 C16 119.544 1.50 +RKL C13 C15 C16 119.062 1.50 +RKL C15 C16 C17 120.142 1.50 +RKL C15 C16 H16 119.652 1.53 +RKL C17 C16 H16 120.207 1.50 +RKL C16 C17 C18 120.796 1.50 +RKL C16 C17 H17 119.521 1.50 +RKL C18 C17 H17 119.683 1.50 +RKL C14 C18 C17 120.796 1.50 +RKL C14 C18 H18 119.521 1.50 +RKL C17 C18 H18 119.683 1.50 +RKL N5 C19 C22 120.215 1.50 +RKL N5 C19 C26 119.908 1.50 +RKL C22 C19 C26 119.877 1.50 +RKL N5 C20 C21 122.153 1.50 +RKL N5 C20 H20 118.851 3.00 +RKL C21 C20 H20 118.996 2.52 +RKL N6 C21 C20 122.209 1.50 +RKL N6 C21 H21 118.759 1.50 +RKL C20 C21 H21 119.032 2.52 +RKL N6 C22 C19 120.215 1.50 +RKL N6 C22 C23 120.160 1.50 +RKL C19 C22 C23 119.625 1.50 +RKL C22 C23 C24 120.498 1.50 +RKL C22 C23 H23 119.696 1.50 +RKL C24 C23 H23 119.806 1.50 +RKL C23 C24 C25 120.498 1.50 +RKL C23 C24 H24 119.806 1.50 +RKL C25 C24 H24 119.696 1.50 +RKL N7 C25 C24 120.160 1.50 +RKL N7 C25 C26 120.215 1.50 +RKL C24 C25 C26 119.625 1.50 +RKL N8 C26 C19 119.908 1.50 +RKL N8 C26 C25 120.215 1.50 +RKL C19 C26 C25 119.877 1.50 +RKL N7 C27 C28 122.209 1.50 +RKL N7 C27 H27 118.759 1.50 +RKL C28 C27 H27 119.032 2.52 +RKL N8 C28 C27 122.153 1.50 +RKL N8 C28 H28 118.851 3.00 +RKL C27 C28 H28 118.996 2.52 +RKL N9 C29 C32 120.215 1.50 +RKL N9 C29 C36 119.908 1.50 +RKL C32 C29 C36 119.877 1.50 +RKL N9 C30 C31 122.153 1.50 +RKL N9 C30 H30 118.851 3.00 +RKL C31 C30 H30 118.996 2.52 +RKL N10 C31 C30 122.209 1.50 +RKL N10 C31 H31 118.759 1.50 +RKL C30 C31 H31 119.032 2.52 +RKL N10 C32 C29 120.215 1.50 +RKL N10 C32 C33 120.160 1.50 +RKL C29 C32 C33 119.625 1.50 +RKL C32 C33 C34 120.498 1.50 +RKL C32 C33 H33 119.696 1.50 +RKL C34 C33 H33 119.806 1.50 +RKL C33 C34 C35 120.498 1.50 +RKL C33 C34 H34 119.806 1.50 +RKL C35 C34 H34 119.696 1.50 +RKL N11 C35 C34 120.160 1.50 +RKL N11 C35 C36 120.215 1.50 +RKL C34 C35 C36 119.625 1.50 +RKL N12 C36 C29 119.908 1.50 +RKL N12 C36 C35 120.215 1.50 +RKL C29 C36 C35 119.877 1.50 +RKL N11 C37 C38 122.209 1.50 +RKL N11 C37 H37 118.759 1.50 +RKL C38 C37 H37 119.032 2.52 +RKL N12 C38 C37 122.153 1.50 +RKL N12 C38 H38 118.851 3.00 +RKL C37 C38 H38 118.996 2.52 +RKL N5 RU N8 90.0 2.69 +RKL N5 RU N1 180.0 3.12 +RKL N5 RU N2 90.0 2.69 +RKL N5 RU N9 90.0 2.69 +RKL N5 RU N12 90.0 2.69 +RKL N8 RU N1 90.0 2.69 +RKL N8 RU N2 90.0 2.69 +RKL N8 RU N9 90.0 2.69 +RKL N8 RU N12 180.0 3.12 +RKL N1 RU N2 90.0 2.69 +RKL N1 RU N9 90.0 2.69 +RKL N1 RU N12 90.0 2.69 +RKL N2 RU N9 180.0 3.12 +RKL N2 RU N12 90.0 2.69 +RKL N9 RU N12 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -428,104 +439,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RKL const_161 C5 C1 C10 C8 0.000 0.0 1 -RKL const_164 N2 C1 C10 N1 0.000 0.0 1 -RKL const_95 C5 C1 N2 C2 0.000 0.0 1 -RKL const_19 N2 C1 C5 C4 0.000 0.0 1 -RKL const_22 C10 C1 C5 C6 0.000 0.0 1 -RKL const_27 N3 C6 C7 N4 0.000 0.0 1 -RKL const_30 C5 C6 C7 C8 0.000 0.0 1 -RKL const_73 C20 C21 N6 C22 0.000 0.0 1 -RKL const_71 C19 C22 N6 C21 0.000 0.0 1 -RKL const_31 C6 C7 C8 C10 0.000 0.0 1 -RKL const_34 N4 C7 C8 C9 0.000 0.0 1 -RKL const_111 C26 C25 N7 C27 0.000 0.0 1 -RKL const_171 C28 C27 N7 C25 0.000 0.0 1 -RKL const_sp2_sp2_7 C10 C8 C9 C11 0.000 0.0 1 -RKL const_10 C7 C8 C9 H9 0.000 0.0 1 -RKL const_sp2_sp2_3 C1 C10 C8 C7 0.000 0.0 1 -RKL const_sp2_sp2_6 N1 C10 C8 C9 0.000 0.0 1 -RKL const_113 C25 C26 N8 C28 0.000 0.0 1 -RKL const_115 C27 C28 N8 C26 0.000 0.0 1 -RKL const_11 C12 C11 C9 C8 0.000 0.0 1 -RKL const_14 H11 C11 C9 H9 0.000 0.0 1 -RKL const_121 C32 C29 N9 C30 0.000 0.0 1 -RKL const_173 C31 C30 N9 C29 0.000 0.0 1 -RKL const_129 C30 C31 N10 C32 0.000 0.0 1 -RKL const_127 C29 C32 N10 C31 0.000 0.0 1 -RKL const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 -RKL const_165 C11 C12 N1 C10 0.000 0.0 1 -RKL const_15 C9 C11 C12 N1 0.000 0.0 1 -RKL const_18 H11 C11 C12 H12 0.000 0.0 1 -RKL const_151 C36 C35 N11 C37 0.000 0.0 1 -RKL const_175 C38 C37 N11 C35 0.000 0.0 1 -RKL const_153 C35 C36 N12 C38 0.000 0.0 1 -RKL const_155 C37 C38 N12 C36 0.000 0.0 1 -RKL const_35 C15 C13 C14 C18 0.000 0.0 1 -RKL const_38 N4 C13 C14 H14 0.000 0.0 1 -RKL const_61 N4 C13 C15 N3 0.000 0.0 1 -RKL const_64 C14 C13 C15 C16 0.000 0.0 1 -RKL const_39 C13 C14 C18 C17 0.000 0.0 1 -RKL const_42 H14 C14 C18 H18 0.000 0.0 1 -RKL const_51 C13 C15 C16 C17 0.000 0.0 1 -RKL const_54 N3 C15 C16 H16 0.000 0.0 1 -RKL const_47 C15 C16 C17 C18 0.000 0.0 1 -RKL const_50 H16 C16 C17 H17 0.000 0.0 1 -RKL const_43 C16 C17 C18 C14 0.000 0.0 1 -RKL const_46 H17 C17 C18 H18 0.000 0.0 1 -RKL const_97 C3 C2 N2 C1 0.000 0.0 1 -RKL const_99 N2 C2 C3 C4 0.000 0.0 1 -RKL const_102 H2 C2 C3 H3 0.000 0.0 1 -RKL const_67 N5 C19 C22 N6 0.000 0.0 1 -RKL const_70 C26 C19 C22 C23 0.000 0.0 1 -RKL const_177 C22 C19 C26 C25 0.000 0.0 1 -RKL const_180 N5 C19 C26 N8 0.000 0.0 1 -RKL const_75 N5 C20 C21 N6 0.000 0.0 1 -RKL const_78 H20 C20 C21 H21 0.000 0.0 1 -RKL const_79 C19 C22 C23 C24 0.000 0.0 1 -RKL const_82 N6 C22 C23 H23 0.000 0.0 1 -RKL const_83 C22 C23 C24 C25 0.000 0.0 1 -RKL const_86 H23 C23 C24 H24 0.000 0.0 1 -RKL const_87 C23 C24 C25 C26 0.000 0.0 1 -RKL const_90 H24 C24 C25 N7 0.000 0.0 1 -RKL const_91 N7 C25 C26 N8 0.000 0.0 1 -RKL const_94 C24 C25 C26 C19 0.000 0.0 1 -RKL const_117 N7 C27 C28 N8 0.000 0.0 1 -RKL const_120 H27 C27 C28 H28 0.000 0.0 1 -RKL const_123 N9 C29 C32 N10 0.000 0.0 1 -RKL const_126 C36 C29 C32 C33 0.000 0.0 1 -RKL const_181 C32 C29 C36 C35 0.000 0.0 1 -RKL const_184 N9 C29 C36 N12 0.000 0.0 1 -RKL const_131 N9 C30 C31 N10 0.000 0.0 1 -RKL const_134 H30 C30 C31 H31 0.000 0.0 1 -RKL const_135 C29 C32 C33 C34 0.000 0.0 1 -RKL const_138 N10 C32 C33 H33 0.000 0.0 1 -RKL const_139 C32 C33 C34 C35 0.000 0.0 1 -RKL const_142 H33 C33 C34 H34 0.000 0.0 1 -RKL const_143 C33 C34 C35 C36 0.000 0.0 1 -RKL const_146 H34 C34 C35 N11 0.000 0.0 1 -RKL const_147 N11 C35 C36 N12 0.000 0.0 1 -RKL const_150 C34 C35 C36 C29 0.000 0.0 1 -RKL const_157 N11 C37 C38 N12 0.000 0.0 1 -RKL const_160 H37 C37 C38 H38 0.000 0.0 1 -RKL const_103 C2 C3 C4 C5 0.000 0.0 1 -RKL const_106 H3 C3 C4 H4 0.000 0.0 1 -RKL const_55 C7 C6 N3 C15 0.000 0.0 1 -RKL const_167 C13 C15 N3 C6 0.000 0.0 1 -RKL const_107 C3 C4 C5 C1 0.000 0.0 1 -RKL const_110 H4 C4 C5 C6 0.000 0.0 1 -RKL const_57 C6 C7 N4 C13 0.000 0.0 1 -RKL const_59 C15 C13 N4 C7 0.000 0.0 1 -RKL const_23 C1 C5 C6 C7 0.000 0.0 1 -RKL const_26 C4 C5 C6 N3 0.000 0.0 1 -RKL const_65 C22 C19 N5 C20 0.000 0.0 1 -RKL const_169 C21 C20 N5 C19 0.000 0.0 1 +RKL const_0 N2 C1 C10 N1 0.000 0.0 1 +RKL const_1 C5 C1 N2 C2 0.000 0.0 1 +RKL const_2 N2 C1 C5 C4 0.000 0.0 1 +RKL const_3 N3 C6 C7 N4 0.000 0.0 1 +RKL const_4 C20 C21 N6 C22 0.000 0.0 1 +RKL const_5 C19 C22 N6 C21 0.000 0.0 1 +RKL const_6 N4 C7 C8 C9 0.000 0.0 1 +RKL const_7 C24 C25 N7 C27 180.000 0.0 1 +RKL const_8 C28 C27 N7 C25 0.000 0.0 1 +RKL const_9 C7 C8 C9 C11 180.000 0.0 1 +RKL const_10 C1 C10 C8 C7 0.000 0.0 1 +RKL const_11 C19 C26 N8 C28 180.000 0.0 1 +RKL const_12 C27 C28 N8 C26 0.000 0.0 1 +RKL const_13 C12 C11 C9 C8 0.000 0.0 1 +RKL const_14 C32 C29 N9 C30 0.000 0.0 1 +RKL const_15 C31 C30 N9 C29 0.000 0.0 1 +RKL const_16 C30 C31 N10 C32 0.000 0.0 1 +RKL const_17 C29 C32 N10 C31 0.000 0.0 1 +RKL const_18 C1 C10 N1 C12 180.000 0.0 1 +RKL const_19 C11 C12 N1 C10 0.000 0.0 1 +RKL const_20 C9 C11 C12 N1 0.000 0.0 1 +RKL const_21 C34 C35 N11 C37 180.000 0.0 1 +RKL const_22 C38 C37 N11 C35 0.000 0.0 1 +RKL const_23 C29 C36 N12 C38 180.000 0.0 1 +RKL const_24 C37 C38 N12 C36 0.000 0.0 1 +RKL const_25 N4 C13 C14 C18 180.000 0.0 1 +RKL const_26 N4 C13 C15 N3 0.000 0.0 1 +RKL const_27 C13 C14 C18 C17 0.000 0.0 1 +RKL const_28 N3 C15 C16 C17 180.000 0.0 1 +RKL const_29 C15 C16 C17 C18 0.000 0.0 1 +RKL const_30 C16 C17 C18 C14 0.000 0.0 1 +RKL const_31 C3 C2 N2 C1 0.000 0.0 1 +RKL const_32 N2 C2 C3 C4 0.000 0.0 1 +RKL const_33 N5 C19 C22 N6 0.000 0.0 1 +RKL const_34 N5 C19 C26 N8 0.000 0.0 1 +RKL const_35 N5 C20 C21 N6 0.000 0.0 1 +RKL const_36 N6 C22 C23 C24 180.000 0.0 1 +RKL const_37 C22 C23 C24 C25 0.000 0.0 1 +RKL const_38 C23 C24 C25 N7 180.000 0.0 1 +RKL const_39 N7 C25 C26 N8 0.000 0.0 1 +RKL const_40 N7 C27 C28 N8 0.000 0.0 1 +RKL const_41 N9 C29 C32 N10 0.000 0.0 1 +RKL const_42 N9 C29 C36 N12 0.000 0.0 1 +RKL const_43 N9 C30 C31 N10 0.000 0.0 1 +RKL const_44 N10 C32 C33 C34 180.000 0.0 1 +RKL const_45 C32 C33 C34 C35 0.000 0.0 1 +RKL const_46 C33 C34 C35 N11 180.000 0.0 1 +RKL const_47 N11 C35 C36 N12 0.000 0.0 1 +RKL const_48 N11 C37 C38 N12 0.000 0.0 1 +RKL const_49 C2 C3 C4 C5 0.000 0.0 1 +RKL const_50 C5 C6 N3 C15 180.000 0.0 1 +RKL const_51 C13 C15 N3 C6 0.000 0.0 1 +RKL const_52 C3 C4 C5 C1 0.000 0.0 1 +RKL const_53 C6 C7 N4 C13 0.000 0.0 1 +RKL const_54 C14 C13 N4 C7 180.000 0.0 1 +RKL const_55 C1 C5 C6 N3 180.000 0.0 1 +RKL const_56 C22 C19 N5 C20 0.000 0.0 1 +RKL const_57 C21 C20 N5 C19 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RKL plan-12 RU 0.060 +RKL plan-12 N1 0.060 +RKL plan-12 C10 0.060 +RKL plan-12 C12 0.060 +RKL plan-13 RU 0.060 +RKL plan-13 N2 0.060 +RKL plan-13 C1 0.060 +RKL plan-13 C2 0.060 +RKL plan-14 RU 0.060 +RKL plan-14 N5 0.060 +RKL plan-14 C19 0.060 +RKL plan-14 C20 0.060 +RKL plan-15 RU 0.060 +RKL plan-15 N8 0.060 +RKL plan-15 C26 0.060 +RKL plan-15 C28 0.060 +RKL plan-16 RU 0.060 +RKL plan-16 N9 0.060 +RKL plan-16 C29 0.060 +RKL plan-16 C30 0.060 +RKL plan-17 RU 0.060 +RKL plan-17 N12 0.060 +RKL plan-17 C36 0.060 +RKL plan-17 C38 0.060 RKL plan-1 C1 0.020 RKL plan-1 C10 0.020 RKL plan-1 C4 0.020 @@ -724,14 +725,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RKL acedrg 287 "dictionary generator" -RKL acedrg_database 12 "data source" -RKL rdkit 2019.09.1 "Chemoinformatics tool" -RKL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RKL servalcat 0.4.62 'optimization tool' +RKL acedrg 311 'dictionary generator' +RKL 'acedrg_database' 12 'data source' +RKL rdkit 2019.09.1 'Chemoinformatics tool' +RKL servalcat 0.4.93 'optimization tool' +RKL metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RKM.cif b/r/RKM.cif index 2ca6174e00..505949cfae 100644 --- a/r/RKM.cif +++ b/r/RKM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RKM RKM . NON-POLYMER 75 51 . data_comp_RKM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,82 +20,82 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RKM RU RU RU RU 0.00 6.249 20.601 2.147 -RKM C14 C14 C CR16 0 5.256 28.487 5.959 -RKM C13 C13 C CR66 0 5.001 27.140 5.586 -RKM N4 N4 N NRD6 0 5.850 26.496 4.754 -RKM C7 C7 C CR66 0 5.556 25.236 4.443 -RKM C8 C8 C CR66 0 6.454 24.512 3.545 -RKM C9 C9 C CR16 0 7.602 25.113 3.015 -RKM C11 C11 C CR16 0 8.411 24.393 2.179 -RKM C12 C12 C CR16 0 8.061 23.071 1.879 -RKM C10 C10 C CR66 0 6.180 23.164 3.184 -RKM N1 N1 N NRD6 0 6.987 22.459 2.355 -RKM C18 C18 C CR16 0 4.397 29.137 6.801 -RKM C17 C17 C CR6 0 3.246 28.516 7.321 -RKM C16 C16 C CR16 0 2.984 27.207 6.971 -RKM C15 C15 C CR66 0 3.841 26.491 6.105 -RKM N3 N3 N NRD6 0 3.553 25.209 5.781 -RKM C6 C6 C CR66 0 4.396 24.586 4.961 -RKM C5 C5 C CR66 0 4.114 23.200 4.591 -RKM C1 C1 C CR66 0 4.987 22.496 3.717 -RKM C4 C4 C CR16 0 2.986 22.527 5.077 -RKM C3 C3 C CR16 0 2.766 21.230 4.701 -RKM C2 C2 C CR16 0 3.681 20.616 3.836 -RKM N2 N2 N NRD6 0 4.761 21.211 3.351 -RKM N12 N12 N NRD6 0 5.479 18.724 2.007 -RKM C36 C36 C CR66 0 6.051 18.030 3.024 -RKM C38 C38 C CR16 0 4.626 18.076 1.224 -RKM N5 N5 N NRD6 0 5.193 21.184 0.514 -RKM C20 C20 C CR16 0 4.005 21.717 0.264 -RKM C21 C21 C CR16 0 3.597 22.048 -1.031 -RKM N6 N6 N NRD6 0 4.364 21.853 -2.078 -RKM C19 C19 C CR66 0 6.019 20.965 -0.541 -RKM C22 C22 C CR66 0 5.601 21.304 -1.865 -RKM C23 C23 C CR16 0 6.479 21.068 -2.966 -RKM C24 C24 C CR16 0 7.699 20.530 -2.784 -RKM C25 C25 C CR66 0 8.166 20.173 -1.482 -RKM N7 N7 N NRD6 0 9.413 19.627 -1.325 -RKM C27 C27 C CR16 0 9.791 19.318 -0.107 -RKM C28 C28 C CR16 0 8.971 19.528 1.004 -RKM C26 C26 C CR66 0 7.327 20.388 -0.346 -RKM N8 N8 N NRD6 0 7.759 20.053 0.897 -RKM N9 N9 N NRD6 0 7.318 19.975 3.756 -RKM C29 C29 C CR66 0 6.988 18.668 3.916 -RKM C30 C30 C CR16 0 8.185 20.499 4.611 -RKM C31 C31 C CR16 0 8.752 19.751 5.646 -RKM N10 N10 N NRD6 0 8.461 18.485 5.835 -RKM C32 C32 C CR66 0 7.568 17.904 4.974 -RKM C33 C33 C CR16 0 7.213 16.529 5.131 -RKM C34 C34 C CR16 0 6.339 15.934 4.299 -RKM C35 C35 C CR66 0 5.730 16.652 3.225 -RKM N11 N11 N NRD6 0 4.843 16.022 2.392 -RKM C37 C37 C CR16 0 4.314 16.729 1.422 -RKM C39 C39 C CH3 0 2.326 29.273 8.249 -RKM H14 H14 H H 0 6.015 28.928 5.626 -RKM H9 H9 H H 0 7.822 26.005 3.228 -RKM H11 H11 H H 0 9.188 24.776 1.811 -RKM H12 H12 H H 0 8.625 22.585 1.303 -RKM H18 H18 H H 0 4.579 30.033 7.039 -RKM H16 H16 H H 0 2.213 26.776 7.315 -RKM H4 H4 H H 0 2.381 22.956 5.658 -RKM H3 H3 H H 0 2.016 20.758 5.015 -RKM H2 H2 H H 0 3.519 19.724 3.584 -RKM H38 H38 H H 0 4.215 18.545 0.506 -RKM H20 H20 H H 0 3.412 21.878 0.990 -RKM H21 H21 H H 0 2.735 22.428 -1.160 -RKM H23 H23 H H 0 6.198 21.294 -3.837 -RKM H24 H24 H H 0 8.257 20.386 -3.530 -RKM H27 H27 H H 0 10.653 18.938 0.021 -RKM H28 H28 H H 0 9.292 19.287 1.866 -RKM H30 H30 H H 0 8.429 21.413 4.516 -RKM H31 H31 H H 0 9.370 20.171 6.234 -RKM H33 H33 H H 0 7.599 16.030 5.831 -RKM H34 H34 H H 0 6.123 15.025 4.427 -RKM H37 H37 H H 0 3.696 16.308 0.834 -RKM H391 H391 H H 0 1.415 28.949 8.148 -RKM H39 H39 H H 0 2.351 30.222 8.037 -RKM H392 H392 H H 0 2.613 29.143 9.169 +RKM RU RU RU RU 0.00 6.221 20.610 2.179 +RKM C14 C14 C CR16 0 5.275 28.534 6.009 +RKM C13 C13 C CR66 0 5.007 27.190 5.633 +RKM N4 N4 N NRD6 0 5.854 26.538 4.805 +RKM C7 C7 C CR66 0 5.548 25.282 4.491 +RKM C8 C8 C CR66 0 6.444 24.548 3.598 +RKM C9 C9 C CR16 0 7.605 25.128 3.071 +RKM C11 C11 C CR16 0 8.405 24.391 2.240 +RKM C12 C12 C CR16 0 8.035 23.073 1.942 +RKM C10 C10 C CR66 0 6.153 23.209 3.239 +RKM N1 N1 N NRD6 1 6.947 22.485 2.417 +RKM C18 C18 C CR16 0 4.419 29.193 6.845 +RKM C17 C17 C CR6 0 3.257 28.585 7.357 +RKM C16 C16 C CR16 0 2.982 27.279 7.004 +RKM C15 C15 C CR66 0 3.836 26.554 6.143 +RKM N3 N3 N NRD6 0 3.535 25.275 5.815 +RKM C6 C6 C CR66 0 4.376 24.644 5.000 +RKM C5 C5 C CR66 0 4.082 23.261 4.625 +RKM C1 C1 C CR66 0 4.955 22.556 3.760 +RKM C4 C4 C CR16 0 2.947 22.590 5.097 +RKM C3 C3 C CR16 0 2.725 21.296 4.711 +RKM C2 C2 C CR16 0 3.645 20.680 3.852 +RKM N2 N2 N NRD6 1 4.732 21.276 3.383 +RKM N12 N12 N NRD6 1 5.469 18.694 2.077 +RKM C36 C36 C CR66 0 6.075 17.967 3.048 +RKM C38 C38 C CR16 0 4.619 18.064 1.278 +RKM N5 N5 N NRD6 1 5.213 21.191 0.485 +RKM C20 C20 C CR16 0 4.027 21.732 0.244 +RKM C21 C21 C CR16 0 3.605 22.031 -1.057 +RKM N6 N6 N NRD6 0 4.354 21.795 -2.111 +RKM C19 C19 C CR66 0 6.013 20.933 -0.579 +RKM C22 C22 C CR66 0 5.587 21.236 -1.900 +RKM C23 C23 C CR16 0 6.456 20.952 -2.999 +RKM C24 C24 C CR16 0 7.670 20.403 -2.806 +RKM C25 C25 C CR66 0 8.137 20.083 -1.494 +RKM N7 N7 N NRD6 0 9.375 19.524 -1.310 +RKM C27 C27 C CR16 0 9.744 19.254 -0.078 +RKM C28 C28 C CR16 0 8.923 19.517 1.024 +RKM C26 C26 C CR66 0 7.306 20.349 -0.373 +RKM N8 N8 N NRD6 1 7.720 20.056 0.884 +RKM N9 N9 N NRD6 1 7.267 19.923 3.807 +RKM C29 C29 C CR66 0 7.002 18.600 3.939 +RKM C30 C30 C CR16 0 8.131 20.464 4.656 +RKM C31 C31 C CR16 0 8.754 19.706 5.654 +RKM N10 N10 N NRD6 0 8.522 18.423 5.811 +RKM C32 C32 C CR66 0 7.634 17.829 4.952 +RKM C33 C33 C CR16 0 7.333 16.436 5.063 +RKM C34 C34 C CR16 0 6.462 15.841 4.226 +RKM C35 C35 C CR66 0 5.805 16.579 3.193 +RKM N11 N11 N NRD6 0 4.921 15.962 2.347 +RKM C37 C37 C CR16 0 4.352 16.697 1.420 +RKM C39 C39 C CH3 0 2.340 29.352 8.281 +RKM H14 H14 H H 0 6.041 28.966 5.682 +RKM H9 H9 H H 0 7.838 26.016 3.283 +RKM H11 H11 H H 0 9.190 24.760 1.875 +RKM H12 H12 H H 0 8.592 22.575 1.370 +RKM H18 H18 H H 0 4.609 30.087 7.087 +RKM H16 H16 H H 0 2.204 26.857 7.343 +RKM H4 H4 H H 0 2.339 23.019 5.675 +RKM H3 H3 H H 0 1.969 20.825 5.016 +RKM H2 H2 H H 0 3.483 19.790 3.593 +RKM H38 H38 H H 0 4.181 18.553 0.591 +RKM H20 H20 H H 0 3.448 21.921 0.974 +RKM H21 H21 H H 0 2.746 22.419 -1.184 +RKM H23 H23 H H 0 6.172 21.154 -3.876 +RKM H24 H24 H H 0 8.223 20.226 -3.549 +RKM H27 H27 H H 0 10.600 18.866 0.068 +RKM H28 H28 H H 0 9.236 19.303 1.897 +RKM H30 H30 H H 0 8.333 21.390 4.583 +RKM H31 H31 H H 0 9.368 20.135 6.241 +RKM H33 H33 H H 0 7.752 15.925 5.736 +RKM H34 H34 H H 0 6.282 14.921 4.322 +RKM H37 H37 H H 0 3.736 16.285 0.824 +RKM H391 H391 H H 0 1.425 29.042 8.169 +RKM H39 H39 H H 0 2.381 30.301 8.074 +RKM H392 H392 H H 0 2.615 29.212 9.202 loop_ _chem_comp_acedrg.comp_id @@ -188,12 +187,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RKM N5 RU SING n 2.07 0.06 2.07 0.06 -RKM N8 RU SING n 2.07 0.06 2.07 0.06 -RKM N12 RU SING n 2.07 0.06 2.07 0.06 -RKM RU N1 SING n 2.07 0.06 2.07 0.06 -RKM RU N2 SING n 2.07 0.06 2.07 0.06 -RKM RU N9 SING n 2.07 0.06 2.07 0.06 +RKM N5 RU SINGLE n 2.07 0.06 2.07 0.06 +RKM N8 RU SINGLE n 2.07 0.06 2.07 0.06 +RKM N12 RU SINGLE n 2.07 0.06 2.07 0.06 +RKM RU N1 SINGLE n 2.07 0.06 2.07 0.06 +RKM RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RKM RU N9 SINGLE n 2.07 0.06 2.07 0.06 RKM C23 C24 DOUBLE y 1.343 0.0100 1.343 0.0100 RKM C22 C23 SINGLE y 1.427 0.0100 1.427 0.0100 RKM C24 C25 SINGLE y 1.427 0.0100 1.427 0.0100 @@ -285,153 +284,165 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RKM C13 C14 C18 120.174 1.50 -RKM C13 C14 H14 119.745 1.53 -RKM C18 C14 H14 120.082 1.50 -RKM N4 C13 C14 119.548 1.50 -RKM N4 C13 C15 121.394 1.50 -RKM C14 C13 C15 119.058 1.50 -RKM C7 N4 C13 116.796 1.50 -RKM C8 C7 N4 118.567 1.50 -RKM C8 C7 C6 119.623 1.50 -RKM N4 C7 C6 121.811 1.50 -RKM C9 C8 C10 118.239 1.50 -RKM C9 C8 C7 121.337 1.50 -RKM C10 C8 C7 120.424 1.50 -RKM C11 C9 C8 119.240 1.50 -RKM C11 C9 H9 120.391 1.50 -RKM C8 C9 H9 120.369 1.50 -RKM C12 C11 C9 118.678 1.50 -RKM C12 C11 H11 120.472 1.50 -RKM C9 C11 H11 120.850 1.50 -RKM C11 C12 N1 124.071 1.50 -RKM C11 C12 H12 118.169 1.50 -RKM N1 C12 H12 117.760 1.50 -RKM N1 C10 C8 122.586 1.50 -RKM N1 C10 C1 117.460 1.50 -RKM C8 C10 C1 119.954 1.50 -RKM C12 N1 C10 117.185 1.50 -RKM C14 C18 C17 121.882 1.50 -RKM C14 C18 H18 119.167 1.50 -RKM C17 C18 H18 118.950 1.50 -RKM C18 C17 C16 118.563 1.50 -RKM C18 C17 C39 120.342 1.50 -RKM C16 C17 C39 121.095 1.50 -RKM C15 C16 C17 121.211 1.50 -RKM C15 C16 H16 119.143 1.63 -RKM C17 C16 H16 119.646 1.50 -RKM C13 C15 N3 121.394 1.50 -RKM C13 C15 C16 119.112 1.50 -RKM N3 C15 C16 119.494 1.50 -RKM C6 N3 C15 116.796 1.50 -RKM C7 C6 C5 119.623 1.50 -RKM C7 C6 N3 121.811 1.50 -RKM C5 C6 N3 118.567 1.50 -RKM C1 C5 C4 118.239 1.50 -RKM C1 C5 C6 120.424 1.50 -RKM C4 C5 C6 121.337 1.50 -RKM C10 C1 N2 117.460 1.50 -RKM C10 C1 C5 119.954 1.50 -RKM N2 C1 C5 122.586 1.50 -RKM C3 C4 C5 119.240 1.50 -RKM C3 C4 H4 120.391 1.50 -RKM C5 C4 H4 120.369 1.50 -RKM C2 C3 C4 118.678 1.50 -RKM C2 C3 H3 120.472 1.50 -RKM C4 C3 H3 120.850 1.50 -RKM N2 C2 C3 124.071 1.50 -RKM N2 C2 H2 117.760 1.50 -RKM C3 C2 H2 118.169 1.50 -RKM C1 N2 C2 117.185 1.50 -RKM C38 N12 C36 117.711 1.50 -RKM N12 C36 C35 120.215 1.50 -RKM N12 C36 C29 119.908 1.50 -RKM C35 C36 C29 119.877 1.50 -RKM C37 C38 N12 122.153 1.50 -RKM C37 C38 H38 118.996 2.52 -RKM N12 C38 H38 118.851 3.00 -RKM C19 N5 C20 117.711 1.50 -RKM C21 C20 N5 122.153 1.50 -RKM C21 C20 H20 118.996 2.52 -RKM N5 C20 H20 118.851 3.00 -RKM N6 C21 C20 122.209 1.50 -RKM N6 C21 H21 118.759 1.50 -RKM C20 C21 H21 119.032 2.52 -RKM C22 N6 C21 117.496 1.50 -RKM C22 C19 C26 119.877 1.50 -RKM C22 C19 N5 120.215 1.50 -RKM C26 C19 N5 119.908 1.50 -RKM C23 C22 N6 120.160 1.50 -RKM C23 C22 C19 119.625 1.50 -RKM N6 C22 C19 120.215 1.50 -RKM C24 C23 C22 120.498 1.50 -RKM C24 C23 H23 119.806 1.50 -RKM C22 C23 H23 119.696 1.50 -RKM C23 C24 C25 120.498 1.50 -RKM C23 C24 H24 119.806 1.50 -RKM C25 C24 H24 119.696 1.50 -RKM C24 C25 N7 120.160 1.50 -RKM C24 C25 C26 119.625 1.50 -RKM N7 C25 C26 120.215 1.50 -RKM C25 N7 C27 117.496 1.50 -RKM N7 C27 C28 122.209 1.50 -RKM N7 C27 H27 118.759 1.50 -RKM C28 C27 H27 119.032 2.52 -RKM C27 C28 N8 122.153 1.50 -RKM C27 C28 H28 118.996 2.52 -RKM N8 C28 H28 118.851 3.00 -RKM C25 C26 C19 119.877 1.50 -RKM C25 C26 N8 120.215 1.50 -RKM C19 C26 N8 119.908 1.50 -RKM C26 N8 C28 117.711 1.50 -RKM C29 N9 C30 117.711 1.50 -RKM C36 C29 N9 119.908 1.50 -RKM C36 C29 C32 119.877 1.50 -RKM N9 C29 C32 120.215 1.50 -RKM N9 C30 C31 122.153 1.50 -RKM N9 C30 H30 118.851 3.00 -RKM C31 C30 H30 118.996 2.52 -RKM C30 C31 N10 122.209 1.50 -RKM C30 C31 H31 119.032 2.52 -RKM N10 C31 H31 118.759 1.50 -RKM C32 N10 C31 117.496 1.50 -RKM C29 C32 C33 119.625 1.50 -RKM C29 C32 N10 120.215 1.50 -RKM C33 C32 N10 120.160 1.50 -RKM C34 C33 C32 120.498 1.50 -RKM C34 C33 H33 119.806 1.50 -RKM C32 C33 H33 119.696 1.50 -RKM C35 C34 C33 120.498 1.50 -RKM C35 C34 H34 119.696 1.50 -RKM C33 C34 H34 119.806 1.50 -RKM N11 C35 C36 120.215 1.50 -RKM N11 C35 C34 120.160 1.50 -RKM C36 C35 C34 119.625 1.50 -RKM C37 N11 C35 117.496 1.50 -RKM C38 C37 N11 122.209 1.50 -RKM C38 C37 H37 119.032 2.52 -RKM N11 C37 H37 118.759 1.50 -RKM C17 C39 H391 109.599 1.50 -RKM C17 C39 H39 109.599 1.50 -RKM C17 C39 H392 109.599 1.50 -RKM H391 C39 H39 109.334 1.91 -RKM H391 C39 H392 109.334 1.91 -RKM H39 C39 H392 109.334 1.91 -RKM N12 RU N8 90.003 2.689 -RKM N12 RU N9 90.003 2.689 -RKM N12 RU N2 90.003 2.689 -RKM N12 RU N5 90.003 2.689 -RKM N12 RU N1 180.0 3.121 -RKM N8 RU N9 90.003 2.689 -RKM N8 RU N2 180.0 3.121 -RKM N8 RU N5 90.003 2.689 -RKM N8 RU N1 90.003 2.689 -RKM N9 RU N2 90.003 2.689 -RKM N9 RU N5 180.0 3.121 -RKM N9 RU N1 90.003 2.689 -RKM N2 RU N5 90.003 2.689 -RKM N2 RU N1 90.003 2.689 -RKM N5 RU N1 90.003 2.689 +RKM RU N5 C19 121.1445 5.0 +RKM RU N5 C20 121.1445 5.0 +RKM RU N8 C26 121.1445 5.0 +RKM RU N8 C28 121.1445 5.0 +RKM RU N12 C38 121.1445 5.0 +RKM RU N12 C36 121.1445 5.0 +RKM RU N1 C12 121.4075 5.0 +RKM RU N1 C10 121.4075 5.0 +RKM RU N2 C1 121.4075 5.0 +RKM RU N2 C2 121.4075 5.0 +RKM RU N9 C29 121.1445 5.0 +RKM RU N9 C30 121.1445 5.0 +RKM C13 C14 C18 120.174 1.50 +RKM C13 C14 H14 119.745 1.53 +RKM C18 C14 H14 120.082 1.50 +RKM N4 C13 C14 119.548 1.50 +RKM N4 C13 C15 121.394 1.50 +RKM C14 C13 C15 119.058 1.50 +RKM C7 N4 C13 116.796 1.50 +RKM C8 C7 N4 118.567 1.50 +RKM C8 C7 C6 119.623 1.50 +RKM N4 C7 C6 121.811 1.50 +RKM C9 C8 C10 118.239 1.50 +RKM C9 C8 C7 121.337 1.50 +RKM C10 C8 C7 120.424 1.50 +RKM C11 C9 C8 119.240 1.50 +RKM C11 C9 H9 120.391 1.50 +RKM C8 C9 H9 120.369 1.50 +RKM C12 C11 C9 118.678 1.50 +RKM C12 C11 H11 120.472 1.50 +RKM C9 C11 H11 120.850 1.50 +RKM C11 C12 N1 124.071 1.50 +RKM C11 C12 H12 118.169 1.50 +RKM N1 C12 H12 117.760 1.50 +RKM N1 C10 C8 122.586 1.50 +RKM N1 C10 C1 117.460 1.50 +RKM C8 C10 C1 119.954 1.50 +RKM C12 N1 C10 117.185 1.50 +RKM C14 C18 C17 121.882 1.50 +RKM C14 C18 H18 119.167 1.50 +RKM C17 C18 H18 118.950 1.50 +RKM C18 C17 C16 118.563 1.50 +RKM C18 C17 C39 120.342 1.50 +RKM C16 C17 C39 121.095 1.50 +RKM C15 C16 C17 121.211 1.50 +RKM C15 C16 H16 119.143 1.63 +RKM C17 C16 H16 119.646 1.50 +RKM C13 C15 N3 121.394 1.50 +RKM C13 C15 C16 119.112 1.50 +RKM N3 C15 C16 119.494 1.50 +RKM C6 N3 C15 116.796 1.50 +RKM C7 C6 C5 119.623 1.50 +RKM C7 C6 N3 121.811 1.50 +RKM C5 C6 N3 118.567 1.50 +RKM C1 C5 C4 118.239 1.50 +RKM C1 C5 C6 120.424 1.50 +RKM C4 C5 C6 121.337 1.50 +RKM C10 C1 N2 117.460 1.50 +RKM C10 C1 C5 119.954 1.50 +RKM N2 C1 C5 122.586 1.50 +RKM C3 C4 C5 119.240 1.50 +RKM C3 C4 H4 120.391 1.50 +RKM C5 C4 H4 120.369 1.50 +RKM C2 C3 C4 118.678 1.50 +RKM C2 C3 H3 120.472 1.50 +RKM C4 C3 H3 120.850 1.50 +RKM N2 C2 C3 124.071 1.50 +RKM N2 C2 H2 117.760 1.50 +RKM C3 C2 H2 118.169 1.50 +RKM C1 N2 C2 117.185 1.50 +RKM C38 N12 C36 117.711 1.50 +RKM N12 C36 C35 120.215 1.50 +RKM N12 C36 C29 119.908 1.50 +RKM C35 C36 C29 119.877 1.50 +RKM C37 C38 N12 122.153 1.50 +RKM C37 C38 H38 118.996 2.52 +RKM N12 C38 H38 118.851 3.00 +RKM C19 N5 C20 117.711 1.50 +RKM C21 C20 N5 122.153 1.50 +RKM C21 C20 H20 118.996 2.52 +RKM N5 C20 H20 118.851 3.00 +RKM N6 C21 C20 122.209 1.50 +RKM N6 C21 H21 118.759 1.50 +RKM C20 C21 H21 119.032 2.52 +RKM C22 N6 C21 117.496 1.50 +RKM C22 C19 C26 119.877 1.50 +RKM C22 C19 N5 120.215 1.50 +RKM C26 C19 N5 119.908 1.50 +RKM C23 C22 N6 120.160 1.50 +RKM C23 C22 C19 119.625 1.50 +RKM N6 C22 C19 120.215 1.50 +RKM C24 C23 C22 120.498 1.50 +RKM C24 C23 H23 119.806 1.50 +RKM C22 C23 H23 119.696 1.50 +RKM C23 C24 C25 120.498 1.50 +RKM C23 C24 H24 119.806 1.50 +RKM C25 C24 H24 119.696 1.50 +RKM C24 C25 N7 120.160 1.50 +RKM C24 C25 C26 119.625 1.50 +RKM N7 C25 C26 120.215 1.50 +RKM C25 N7 C27 117.496 1.50 +RKM N7 C27 C28 122.209 1.50 +RKM N7 C27 H27 118.759 1.50 +RKM C28 C27 H27 119.032 2.52 +RKM C27 C28 N8 122.153 1.50 +RKM C27 C28 H28 118.996 2.52 +RKM N8 C28 H28 118.851 3.00 +RKM C25 C26 C19 119.877 1.50 +RKM C25 C26 N8 120.215 1.50 +RKM C19 C26 N8 119.908 1.50 +RKM C26 N8 C28 117.711 1.50 +RKM C29 N9 C30 117.711 1.50 +RKM C36 C29 N9 119.908 1.50 +RKM C36 C29 C32 119.877 1.50 +RKM N9 C29 C32 120.215 1.50 +RKM N9 C30 C31 122.153 1.50 +RKM N9 C30 H30 118.851 3.00 +RKM C31 C30 H30 118.996 2.52 +RKM C30 C31 N10 122.209 1.50 +RKM C30 C31 H31 119.032 2.52 +RKM N10 C31 H31 118.759 1.50 +RKM C32 N10 C31 117.496 1.50 +RKM C29 C32 C33 119.625 1.50 +RKM C29 C32 N10 120.215 1.50 +RKM C33 C32 N10 120.160 1.50 +RKM C34 C33 C32 120.498 1.50 +RKM C34 C33 H33 119.806 1.50 +RKM C32 C33 H33 119.696 1.50 +RKM C35 C34 C33 120.498 1.50 +RKM C35 C34 H34 119.696 1.50 +RKM C33 C34 H34 119.806 1.50 +RKM N11 C35 C36 120.215 1.50 +RKM N11 C35 C34 120.160 1.50 +RKM C36 C35 C34 119.625 1.50 +RKM C37 N11 C35 117.496 1.50 +RKM C38 C37 N11 122.209 1.50 +RKM C38 C37 H37 119.032 2.52 +RKM N11 C37 H37 118.759 1.50 +RKM C17 C39 H391 109.599 1.50 +RKM C17 C39 H39 109.599 1.50 +RKM C17 C39 H392 109.599 1.50 +RKM H391 C39 H39 109.334 1.91 +RKM H391 C39 H392 109.334 1.91 +RKM H39 C39 H392 109.334 1.91 +RKM N12 RU N8 90.0 2.69 +RKM N12 RU N9 90.0 2.69 +RKM N12 RU N2 90.0 2.69 +RKM N12 RU N5 90.0 2.69 +RKM N12 RU N1 180.0 3.12 +RKM N8 RU N9 90.0 2.69 +RKM N8 RU N2 180.0 3.12 +RKM N8 RU N5 90.0 2.69 +RKM N8 RU N1 90.0 2.69 +RKM N9 RU N2 90.0 2.69 +RKM N9 RU N5 180.0 3.12 +RKM N9 RU N1 90.0 2.69 +RKM N2 RU N5 90.0 2.69 +RKM N2 RU N1 90.0 2.69 +RKM N5 RU N1 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -443,105 +454,95 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RKM const_37 C15 C13 C14 C18 0.000 0.0 1 -RKM const_40 N4 C13 C14 H14 0.000 0.0 1 -RKM const_181 C13 C14 C18 C17 0.000 0.0 1 -RKM const_184 H14 C14 C18 H18 0.000 0.0 1 -RKM const_53 C16 C17 C18 C14 0.000 0.0 1 -RKM const_56 C39 C17 C18 H18 0.000 0.0 1 -RKM const_49 C15 C16 C17 C18 0.000 0.0 1 -RKM const_52 H16 C16 C17 C39 0.000 0.0 1 -RKM sp2_sp3_1 C18 C17 C39 H391 150.000 20.0 6 -RKM const_45 C13 C15 C16 C17 0.000 0.0 1 -RKM const_48 N3 C15 C16 H16 0.000 0.0 1 -RKM const_67 C13 C15 N3 C6 0.000 0.0 1 -RKM const_65 C7 C6 N3 C15 0.000 0.0 1 -RKM const_33 C1 C5 C6 C7 0.000 0.0 1 -RKM const_36 C4 C5 C6 N3 0.000 0.0 1 -RKM const_29 C10 C1 C5 C6 0.000 0.0 1 -RKM const_32 N2 C1 C5 C4 0.000 0.0 1 -RKM const_177 C3 C4 C5 C1 0.000 0.0 1 -RKM const_180 H4 C4 C5 C6 0.000 0.0 1 -RKM const_99 C5 C1 N2 C2 0.000 0.0 1 -RKM const_107 C2 C3 C4 C5 0.000 0.0 1 -RKM const_110 H3 C3 C4 H4 0.000 0.0 1 -RKM const_103 N2 C2 C3 C4 0.000 0.0 1 -RKM const_106 H2 C2 C3 H3 0.000 0.0 1 -RKM const_41 N4 C13 C15 N3 0.000 0.0 1 -RKM const_44 C14 C13 C15 C16 0.000 0.0 1 -RKM const_57 C15 C13 N4 C7 0.000 0.0 1 -RKM const_101 C3 C2 N2 C1 0.000 0.0 1 -RKM const_169 C35 C36 N12 C38 0.000 0.0 1 -RKM const_153 C37 C38 N12 C36 0.000 0.0 1 -RKM const_171 C32 C29 C36 C35 0.000 0.0 1 -RKM const_174 N9 C29 C36 N12 0.000 0.0 1 -RKM const_137 N11 C35 C36 N12 0.000 0.0 1 -RKM const_140 C34 C35 C36 C29 0.000 0.0 1 -RKM const_155 N11 C37 C38 N12 0.000 0.0 1 -RKM const_158 H37 C37 C38 H38 0.000 0.0 1 -RKM const_167 C21 C20 N5 C19 0.000 0.0 1 -RKM const_69 C22 C19 N5 C20 0.000 0.0 1 -RKM const_79 N5 C20 C21 N6 0.000 0.0 1 -RKM const_82 H20 C20 C21 H21 0.000 0.0 1 -RKM const_77 C20 C21 N6 C22 0.000 0.0 1 -RKM const_75 C19 C22 N6 C21 0.000 0.0 1 -RKM const_71 C26 C19 C22 C23 0.000 0.0 1 -RKM const_74 N5 C19 C22 N6 0.000 0.0 1 -RKM const_163 C22 C19 C26 C25 0.000 0.0 1 -RKM const_166 N5 C19 C26 N8 0.000 0.0 1 -RKM const_59 C6 C7 N4 C13 0.000 0.0 1 -RKM const_83 C19 C22 C23 C24 0.000 0.0 1 -RKM const_86 N6 C22 C23 H23 0.000 0.0 1 -RKM const_87 C22 C23 C24 C25 0.000 0.0 1 -RKM const_90 H23 C23 C24 H24 0.000 0.0 1 -RKM const_91 C23 C24 C25 C26 0.000 0.0 1 -RKM const_94 H24 C24 C25 N7 0.000 0.0 1 -RKM const_111 C26 C25 N7 C27 0.000 0.0 1 -RKM const_95 C24 C25 C26 C19 0.000 0.0 1 -RKM const_98 N7 C25 C26 N8 0.000 0.0 1 -RKM const_113 C28 C27 N7 C25 0.000 0.0 1 -RKM const_115 N7 C27 C28 N8 0.000 0.0 1 -RKM const_118 H27 C27 C28 H28 0.000 0.0 1 -RKM const_119 C27 C28 N8 C26 0.000 0.0 1 -RKM const_121 C25 C26 N8 C28 0.000 0.0 1 -RKM const_123 C32 C29 N9 C30 0.000 0.0 1 -RKM const_175 C31 C30 N9 C29 0.000 0.0 1 -RKM const_61 C5 C6 C7 C8 0.000 0.0 1 -RKM const_64 N3 C6 C7 N4 0.000 0.0 1 -RKM const_17 C6 C7 C8 C10 0.000 0.0 1 -RKM const_20 N4 C7 C8 C9 0.000 0.0 1 -RKM const_125 C36 C29 C32 C33 0.000 0.0 1 -RKM const_128 N9 C29 C32 N10 0.000 0.0 1 -RKM const_133 N9 C30 C31 N10 0.000 0.0 1 -RKM const_136 H30 C30 C31 H31 0.000 0.0 1 -RKM const_131 C30 C31 N10 C32 0.000 0.0 1 -RKM const_129 C29 C32 N10 C31 0.000 0.0 1 -RKM const_149 C29 C32 C33 C34 0.000 0.0 1 -RKM const_152 N10 C32 C33 H33 0.000 0.0 1 -RKM const_145 C32 C33 C34 C35 0.000 0.0 1 -RKM const_148 H33 C33 C34 H34 0.000 0.0 1 -RKM const_141 C33 C34 C35 C36 0.000 0.0 1 -RKM const_144 H34 C34 C35 N11 0.000 0.0 1 -RKM const_161 C36 C35 N11 C37 0.000 0.0 1 -RKM const_159 C38 C37 N11 C35 0.000 0.0 1 -RKM const_sp2_sp2_1 C10 C8 C9 C11 0.000 0.0 1 -RKM const_sp2_sp2_4 C7 C8 C9 H9 0.000 0.0 1 -RKM const_21 N1 C10 C8 C9 0.000 0.0 1 -RKM const_24 C1 C10 C8 C7 0.000 0.0 1 -RKM const_sp2_sp2_5 C12 C11 C9 C8 0.000 0.0 1 -RKM const_sp2_sp2_8 H11 C11 C9 H9 0.000 0.0 1 -RKM const_sp2_sp2_9 C9 C11 C12 N1 0.000 0.0 1 -RKM const_12 H11 C11 C12 H12 0.000 0.0 1 -RKM const_13 C11 C12 N1 C10 0.000 0.0 1 -RKM const_25 C5 C1 C10 C8 0.000 0.0 1 -RKM const_28 N2 C1 C10 N1 0.000 0.0 1 -RKM const_15 C8 C10 N1 C12 0.000 0.0 1 +RKM const_0 N4 C13 C14 C18 180.000 0.0 1 +RKM const_1 C13 C14 C18 C17 0.000 0.0 1 +RKM const_2 C39 C17 C18 C14 180.000 0.0 1 +RKM const_3 C15 C16 C17 C39 180.000 0.0 1 +RKM sp2_sp3_1 C18 C17 C39 H391 150.000 20.0 6 +RKM const_4 C13 C15 C16 C17 0.000 0.0 1 +RKM const_5 C13 C15 N3 C6 0.000 0.0 1 +RKM const_6 C7 C6 N3 C15 0.000 0.0 1 +RKM const_7 C1 C5 C6 C7 0.000 0.0 1 +RKM const_8 C10 C1 C5 C4 180.000 0.0 1 +RKM const_9 C3 C4 C5 C1 0.000 0.0 1 +RKM const_10 C10 C1 N2 C2 180.000 0.0 1 +RKM const_11 C2 C3 C4 C5 0.000 0.0 1 +RKM const_12 N2 C2 C3 C4 0.000 0.0 1 +RKM const_13 N4 C13 C15 N3 0.000 0.0 1 +RKM const_14 C14 C13 N4 C7 180.000 0.0 1 +RKM const_15 C3 C2 N2 C1 0.000 0.0 1 +RKM const_16 C35 C36 N12 C38 0.000 0.0 1 +RKM const_17 C37 C38 N12 C36 0.000 0.0 1 +RKM const_18 N9 C29 C36 N12 0.000 0.0 1 +RKM const_19 N11 C35 C36 N12 0.000 0.0 1 +RKM const_20 N11 C37 C38 N12 0.000 0.0 1 +RKM const_21 C21 C20 N5 C19 0.000 0.0 1 +RKM const_22 C22 C19 N5 C20 0.000 0.0 1 +RKM const_23 N5 C20 C21 N6 0.000 0.0 1 +RKM const_24 C20 C21 N6 C22 0.000 0.0 1 +RKM const_25 C23 C22 N6 C21 180.000 0.0 1 +RKM const_26 C26 C19 C22 C23 0.000 0.0 1 +RKM const_27 C22 C19 C26 C25 0.000 0.0 1 +RKM const_28 C8 C7 N4 C13 180.000 0.0 1 +RKM const_29 N6 C22 C23 C24 180.000 0.0 1 +RKM const_30 C22 C23 C24 C25 0.000 0.0 1 +RKM const_31 C23 C24 C25 N7 180.000 0.0 1 +RKM const_32 C24 C25 N7 C27 180.000 0.0 1 +RKM const_33 C24 C25 C26 C19 0.000 0.0 1 +RKM const_34 C28 C27 N7 C25 0.000 0.0 1 +RKM const_35 N7 C27 C28 N8 0.000 0.0 1 +RKM const_36 C27 C28 N8 C26 0.000 0.0 1 +RKM const_37 C25 C26 N8 C28 0.000 0.0 1 +RKM const_38 C36 C29 N9 C30 180.000 0.0 1 +RKM const_39 C31 C30 N9 C29 0.000 0.0 1 +RKM const_40 C5 C6 C7 C8 0.000 0.0 1 +RKM const_41 N4 C7 C8 C9 0.000 0.0 1 +RKM const_42 C36 C29 C32 C33 0.000 0.0 1 +RKM const_43 N9 C30 C31 N10 0.000 0.0 1 +RKM const_44 C30 C31 N10 C32 0.000 0.0 1 +RKM const_45 C29 C32 N10 C31 0.000 0.0 1 +RKM const_46 C29 C32 C33 C34 0.000 0.0 1 +RKM const_47 C32 C33 C34 C35 0.000 0.0 1 +RKM const_48 C33 C34 C35 N11 180.000 0.0 1 +RKM const_49 C36 C35 N11 C37 0.000 0.0 1 +RKM const_50 C38 C37 N11 C35 0.000 0.0 1 +RKM const_51 C10 C8 C9 C11 0.000 0.0 1 +RKM const_52 N1 C10 C8 C9 0.000 0.0 1 +RKM const_53 C12 C11 C9 C8 0.000 0.0 1 +RKM const_54 C9 C11 C12 N1 0.000 0.0 1 +RKM const_55 C11 C12 N1 C10 0.000 0.0 1 +RKM const_56 N2 C1 C10 N1 0.000 0.0 1 +RKM const_57 C8 C10 N1 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RKM plan-12 RU 0.060 +RKM plan-12 N5 0.060 +RKM plan-12 C19 0.060 +RKM plan-12 C20 0.060 +RKM plan-13 RU 0.060 +RKM plan-13 N8 0.060 +RKM plan-13 C26 0.060 +RKM plan-13 C28 0.060 +RKM plan-14 RU 0.060 +RKM plan-14 N12 0.060 +RKM plan-14 C38 0.060 +RKM plan-14 C36 0.060 +RKM plan-15 RU 0.060 +RKM plan-15 N1 0.060 +RKM plan-15 C12 0.060 +RKM plan-15 C10 0.060 +RKM plan-16 RU 0.060 +RKM plan-16 N2 0.060 +RKM plan-16 C1 0.060 +RKM plan-16 C2 0.060 +RKM plan-17 RU 0.060 +RKM plan-17 N9 0.060 +RKM plan-17 C29 0.060 +RKM plan-17 C30 0.060 RKM plan-1 C13 0.020 RKM plan-1 C14 0.020 RKM plan-1 C15 0.020 @@ -740,14 +741,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RKM acedrg 290 "dictionary generator" -RKM acedrg_database 12 "data source" -RKM rdkit 2019.09.1 "Chemoinformatics tool" -RKM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RKM servalcat 0.4.62 'optimization tool' +RKM acedrg 311 'dictionary generator' +RKM 'acedrg_database' 12 'data source' +RKM rdkit 2019.09.1 'Chemoinformatics tool' +RKM servalcat 0.4.93 'optimization tool' +RKM metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RKP.cif b/r/RKP.cif index 2613895b65..f7dd43b367 100644 --- a/r/RKP.cif +++ b/r/RKP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RKP RKP "Lambda-Ru(phen)2(dppz) complex" NON-POLYMER 76 50 . data_comp_RKP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RKP RU RU RU RU 0.00 10.275 9.545 -0.181 -RKP C1 C1 C CR66 0 11.627 11.847 -0.924 -RKP N1 N1 N NRD6 0 10.736 11.007 1.163 -RKP C2 C2 C CR16 0 10.797 11.065 -2.910 -RKP N2 N2 N NRD6 0 10.742 11.057 -1.581 -RKP C3 C3 C CR16 0 11.658 11.868 -3.665 -RKP N3 N3 N NRD6 0 14.307 14.318 -1.547 -RKP C4 C4 C CR16 0 12.534 12.686 -3.009 -RKP N4 N4 N NRD6 0 14.281 14.286 1.278 -RKP C5 C5 C CR66 0 12.544 12.694 -1.610 -RKP N5 N5 N NRD6 0 10.584 7.921 1.141 -RKP C6 C6 C CR66 0 13.468 13.544 -0.863 -RKP C7 C7 C CR66 0 13.455 13.528 0.563 -RKP C8 C8 C CR66 0 12.515 12.659 1.269 -RKP N8 N8 N NRD6 0 8.246 9.076 1.461 -RKP C9 C9 C CR16 0 12.470 12.613 2.668 -RKP N9 N9 N NRD6 0 8.608 10.682 -1.007 -RKP C10 C10 C CR66 0 11.613 11.833 0.544 -RKP C11 C11 C CR16 0 11.573 11.784 3.283 -RKP C12 C12 C CR16 0 10.726 11.002 2.487 -RKP N12 N12 N NRD6 0 9.507 8.155 -1.651 -RKP C13 C13 C CR66 0 15.137 15.078 0.595 -RKP C14 C14 C CR16 0 16.045 15.913 1.302 -RKP C15 C15 C CR66 0 15.151 15.094 -0.832 -RKP C16 C16 C CR16 0 16.070 15.943 -1.505 -RKP C17 C17 C CR16 0 16.922 16.728 -0.791 -RKP C18 C18 C CR16 0 16.910 16.713 0.619 -RKP C19 C19 C CR66 0 9.839 7.463 2.160 -RKP C20 C20 C CR16 0 11.782 7.375 0.983 -RKP C21 C21 C CR16 0 12.282 6.339 1.786 -RKP C22 C22 C CR66 0 10.248 6.430 3.026 -RKP C23 C23 C CR16 0 9.370 6.009 4.072 -RKP C24 C24 C CR16 0 8.167 6.586 4.238 -RKP C25 C25 C CR66 0 7.724 7.640 3.372 -RKP C26 C26 C CR66 0 8.563 8.079 2.327 -RKP C27 C27 C CR16 0 6.142 9.256 2.639 -RKP C28 C28 C CR16 0 7.048 9.624 1.633 -RKP C29 C29 C CR66 0 7.862 9.927 -1.854 -RKP C30 C30 C CR16 0 8.164 11.902 -0.719 -RKP C31 C31 C CR16 0 6.978 12.444 -1.227 -RKP C32 C32 C CR66 0 6.656 10.400 -2.419 -RKP C33 C33 C CR16 0 5.917 9.563 -3.306 -RKP C34 C34 C CR16 0 6.348 8.335 -3.620 -RKP C35 C35 C CR66 0 7.566 7.814 -3.080 -RKP C36 C36 C CR66 0 8.335 8.600 -2.193 -RKP C37 C37 C CR16 0 9.202 6.092 -2.857 -RKP C38 C38 C CR16 0 9.905 6.936 -1.988 -RKP C41 C41 C CR16 0 11.513 5.871 2.802 -RKP C42 C42 C CR16 0 6.484 8.269 3.503 -RKP C43 C43 C CR16 0 6.232 11.692 -2.071 -RKP C44 C44 C CR16 0 8.040 6.534 -3.395 -RKP H2 H2 H H 0 10.190 10.517 -3.374 -RKP H3 H3 H H 0 11.632 11.843 -4.606 -RKP H4 H4 H H 0 13.130 13.226 -3.500 -RKP H9 H9 H H 0 13.048 13.146 3.187 -RKP H11 H11 H H 0 11.525 11.735 4.222 -RKP H12 H12 H H 0 10.115 10.436 2.920 -RKP H14 H14 H H 0 16.044 15.911 2.246 -RKP H16 H16 H H 0 16.086 15.960 -2.449 -RKP H17 H17 H H 0 17.530 17.289 -1.247 -RKP H18 H18 H H 0 17.508 17.264 1.097 -RKP H20 H20 H H 0 12.317 7.686 0.273 -RKP H21 H21 H H 0 13.135 5.976 1.621 -RKP H23 H23 H H 0 9.641 5.318 4.652 -RKP H24 H24 H H 0 7.603 6.296 4.934 -RKP H27 H27 H H 0 5.311 9.691 2.713 -RKP H28 H28 H H 0 6.792 10.307 1.050 -RKP H30 H30 H H 0 8.676 12.426 -0.127 -RKP H31 H31 H H 0 6.706 13.313 -0.986 -RKP H33 H33 H H 0 5.112 9.884 -3.677 -RKP H34 H34 H H 0 5.843 7.803 -4.211 -RKP H37 H37 H H 0 9.531 5.235 -3.062 -RKP H38 H38 H H 0 10.710 6.619 -1.621 -RKP H41 H41 H H 0 11.830 5.182 3.360 -RKP H42 H42 H H 0 5.890 8.005 4.183 -RKP H43 H43 H H 0 5.433 12.035 -2.431 -RKP H44 H44 H H 0 7.551 5.986 -3.984 +RKP RU RU RU RU 0.00 9.634 9.589 0.006 +RKP C1 C1 C CR66 0 11.764 11.281 -0.706 +RKP N1 N1 N NRD6 1 10.390 11.003 1.248 +RKP C2 C2 C CR16 0 11.418 9.874 -2.480 +RKP N2 N2 N NRD6 1 11.082 10.248 -1.254 +RKP C3 C3 C CR16 0 12.430 10.484 -3.234 +RKP N3 N3 N NRD6 0 14.473 13.683 -1.420 +RKP C4 C4 C CR16 0 13.122 11.530 -2.684 +RKP N4 N4 N NRD6 0 13.751 14.473 1.196 +RKP C5 C5 C CR66 0 12.802 11.959 -1.390 +RKP N5 N5 N NRD6 1 10.854 8.195 0.863 +RKP C6 C6 C CR66 0 13.504 13.070 -0.747 +RKP C7 C7 C CR66 0 13.139 13.469 0.574 +RKP C8 C8 C CR66 0 12.066 12.763 1.274 +RKP N8 N8 N NRD6 1 8.270 8.933 1.377 +RKP C9 C9 C CR16 0 11.670 13.115 2.571 +RKP N9 N9 N NRD6 1 8.311 10.888 -0.841 +RKP C10 C10 C CR66 0 11.390 11.689 0.646 +RKP C11 C11 C CR16 0 10.659 12.418 3.176 +RKP C12 C12 C CR16 0 10.049 11.369 2.475 +RKP N12 N12 N NRD6 1 8.893 8.266 -1.359 +RKP C13 C13 C CR66 0 14.738 15.105 0.522 +RKP C14 C14 C CR16 0 15.430 16.186 1.132 +RKP C15 C15 C CR66 0 15.103 14.706 -0.800 +RKP C16 C16 C CR16 0 16.148 15.402 -1.467 +RKP C17 C17 C CR16 0 16.786 16.433 -0.847 +RKP C18 C18 C CR16 0 16.425 16.827 0.459 +RKP C19 C19 C CR66 0 10.206 7.595 1.896 +RKP C20 C20 C CR16 0 12.104 7.828 0.623 +RKP C21 C21 C CR16 0 12.787 6.862 1.376 +RKP C22 C22 C CR66 0 10.816 6.613 2.705 +RKP C23 C23 C CR16 0 10.076 6.022 3.777 +RKP C24 C24 C CR16 0 8.808 6.385 4.030 +RKP C25 C25 C CR66 0 8.148 7.375 3.237 +RKP C26 C26 C CR66 0 8.839 7.985 2.168 +RKP C27 C27 C CR16 0 6.258 8.728 2.677 +RKP C28 C28 C CR16 0 7.019 9.281 1.637 +RKP C29 C29 C CR66 0 7.668 10.278 -1.870 +RKP C30 C30 C CR16 0 8.018 12.157 -0.598 +RKP C31 C31 C CR16 0 7.090 12.897 -1.344 +RKP C32 C32 C CR66 0 6.719 10.945 -2.673 +RKP C33 C33 C CR16 0 6.080 10.241 -3.743 +RKP C34 C34 C CR16 0 6.366 8.955 -3.998 +RKP C35 C35 C CR66 0 7.321 8.238 -3.211 +RKP C36 C36 C CR66 0 7.976 8.891 -2.145 +RKP C37 C37 C CR16 0 8.565 6.272 -2.660 +RKP C38 C38 C CR16 0 9.166 6.997 -1.622 +RKP C41 C41 C CR16 0 12.142 6.262 2.408 +RKP C42 C42 C CR16 0 6.825 7.782 3.468 +RKP C43 C43 C CR16 0 6.448 12.289 -2.374 +RKP C44 C44 C CR16 0 7.648 6.893 -3.445 +RKP H2 H2 H H 0 10.949 9.157 -2.867 +RKP H3 H3 H H 0 12.628 10.179 -4.101 +RKP H4 H4 H H 0 13.806 11.952 -3.177 +RKP H9 H9 H H 0 12.091 13.823 3.028 +RKP H11 H11 H H 0 10.376 12.637 4.046 +RKP H12 H12 H H 0 9.355 10.897 2.899 +RKP H14 H14 H H 0 15.196 16.458 2.005 +RKP H16 H16 H H 0 16.397 15.146 -2.341 +RKP H17 H17 H H 0 17.478 16.889 -1.298 +RKP H18 H18 H H 0 16.879 17.544 0.872 +RKP H20 H20 H H 0 12.558 8.240 -0.091 +RKP H21 H21 H H 0 13.677 6.635 1.167 +RKP H23 H23 H H 0 10.488 5.367 4.314 +RKP H24 H24 H H 0 8.342 5.981 4.742 +RKP H27 H27 H H 0 5.372 9.009 2.822 +RKP H28 H28 H H 0 6.620 9.936 1.093 +RKP H30 H30 H H 0 8.460 12.585 0.114 +RKP H31 H31 H H 0 6.917 13.798 -1.133 +RKP H33 H33 H H 0 5.447 10.692 -4.275 +RKP H34 H34 H H 0 5.932 8.514 -4.708 +RKP H37 H37 H H 0 8.792 5.370 -2.807 +RKP H38 H38 H H 0 9.801 6.560 -1.081 +RKP H41 H41 H H 0 12.581 5.611 2.927 +RKP H42 H42 H H 0 6.333 7.397 4.172 +RKP H43 H43 H H 0 5.820 12.766 -2.888 +RKP H44 H44 H H 0 7.232 6.425 -4.147 loop_ _chem_comp_acedrg.comp_id @@ -190,12 +189,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RKP RU N1 SING n 2.07 0.06 2.07 0.06 -RKP RU N2 SING n 2.07 0.06 2.07 0.06 -RKP RU N5 SING n 2.07 0.06 2.07 0.06 -RKP RU N8 SING n 2.07 0.06 2.07 0.06 -RKP RU N9 SING n 2.07 0.06 2.07 0.06 -RKP RU N12 SING n 2.07 0.06 2.07 0.06 +RKP RU N1 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N5 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N8 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N9 SINGLE n 2.07 0.06 2.07 0.06 +RKP RU N12 SINGLE n 2.07 0.06 2.07 0.06 RKP C1 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 RKP C1 C5 SINGLE y 1.416 0.0200 1.416 0.0200 RKP C1 C10 SINGLE y 1.452 0.0200 1.452 0.0200 @@ -288,155 +287,167 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RKP N2 C1 C5 122.586 1.50 -RKP N2 C1 C10 117.460 1.50 -RKP C5 C1 C10 119.954 1.50 -RKP C10 N1 C12 117.185 1.50 -RKP N2 C2 C3 124.071 1.50 -RKP N2 C2 H2 117.760 1.50 -RKP C3 C2 H2 118.169 1.50 -RKP C1 N2 C2 117.185 1.50 -RKP C2 C3 C4 118.678 1.50 -RKP C2 C3 H3 120.472 1.50 -RKP C4 C3 H3 120.851 1.50 -RKP C6 N3 C15 116.796 1.50 -RKP C3 C4 C5 119.240 1.50 -RKP C3 C4 H4 120.391 1.50 -RKP C5 C4 H4 120.369 1.50 -RKP C7 N4 C13 116.796 1.50 -RKP C1 C5 C4 118.239 1.50 -RKP C1 C5 C6 120.424 1.50 -RKP C4 C5 C6 121.337 1.50 -RKP C19 N5 C20 117.541 1.50 -RKP N3 C6 C5 118.567 1.50 -RKP N3 C6 C7 121.811 1.50 -RKP C5 C6 C7 119.623 1.50 -RKP N4 C7 C6 121.811 1.50 -RKP N4 C7 C8 118.567 1.50 -RKP C6 C7 C8 119.623 1.50 -RKP C7 C8 C9 121.337 1.50 -RKP C7 C8 C10 120.424 1.50 -RKP C9 C8 C10 118.239 1.50 -RKP C26 N8 C28 117.541 1.50 -RKP C8 C9 C11 119.240 1.50 -RKP C8 C9 H9 120.369 1.50 -RKP C11 C9 H9 120.391 1.50 -RKP C29 N9 C30 117.541 1.50 -RKP C1 C10 N1 117.460 1.50 -RKP C1 C10 C8 119.954 1.50 -RKP N1 C10 C8 122.586 1.50 -RKP C9 C11 C12 118.678 1.50 -RKP C9 C11 H11 120.850 1.50 -RKP C12 C11 H11 120.472 1.50 -RKP N1 C12 C11 124.071 1.50 -RKP N1 C12 H12 117.760 1.50 -RKP C11 C12 H12 118.169 1.50 -RKP C36 N12 C38 117.541 1.50 -RKP N4 C13 C14 119.544 1.50 -RKP N4 C13 C15 121.394 1.50 -RKP C14 C13 C15 119.062 1.50 -RKP C13 C14 C18 120.142 1.50 -RKP C13 C14 H14 119.652 1.53 -RKP C18 C14 H14 120.207 1.50 -RKP N3 C15 C13 121.394 1.50 -RKP N3 C15 C16 119.544 1.50 -RKP C13 C15 C16 119.062 1.50 -RKP C15 C16 C17 120.142 1.50 -RKP C15 C16 H16 119.652 1.53 -RKP C17 C16 H16 120.207 1.50 -RKP C16 C17 C18 120.796 1.50 -RKP C16 C17 H17 119.521 1.50 -RKP C18 C17 H17 119.683 1.50 -RKP C14 C18 C17 120.796 1.50 -RKP C14 C18 H18 119.521 1.50 -RKP C17 C18 H18 119.683 1.50 -RKP N5 C19 C22 122.294 1.50 -RKP N5 C19 C26 118.538 1.50 -RKP C22 C19 C26 119.168 1.50 -RKP N5 C20 C21 124.025 1.50 -RKP N5 C20 H20 117.783 1.50 -RKP C21 C20 H20 118.192 1.50 -RKP C20 C21 C41 118.847 1.50 -RKP C20 C21 H21 120.469 1.50 -RKP C41 C21 H21 120.684 1.50 -RKP C19 C22 C23 119.660 1.50 -RKP C19 C22 C41 117.387 1.50 -RKP C23 C22 C41 122.953 1.50 -RKP C22 C23 C24 121.167 1.50 -RKP C22 C23 H23 119.198 1.50 -RKP C24 C23 H23 119.635 1.50 -RKP C23 C24 C25 121.167 1.50 -RKP C23 C24 H24 119.635 1.50 -RKP C25 C24 H24 119.198 1.50 -RKP C24 C25 C26 119.660 1.50 -RKP C24 C25 C42 122.953 1.50 -RKP C26 C25 C42 117.387 1.50 -RKP N8 C26 C19 118.538 1.50 -RKP N8 C26 C25 122.294 1.50 -RKP C19 C26 C25 119.168 1.50 -RKP C28 C27 C42 118.847 1.50 -RKP C28 C27 H27 120.469 1.50 -RKP C42 C27 H27 120.684 1.50 -RKP N8 C28 C27 124.025 1.50 -RKP N8 C28 H28 117.783 1.50 -RKP C27 C28 H28 118.192 1.50 -RKP N9 C29 C32 122.294 1.50 -RKP N9 C29 C36 118.538 1.50 -RKP C32 C29 C36 119.168 1.50 -RKP N9 C30 C31 124.025 1.50 -RKP N9 C30 H30 117.783 1.50 -RKP C31 C30 H30 118.192 1.50 -RKP C30 C31 C43 118.847 1.50 -RKP C30 C31 H31 120.469 1.50 -RKP C43 C31 H31 120.684 1.50 -RKP C29 C32 C33 119.660 1.50 -RKP C29 C32 C43 117.387 1.50 -RKP C33 C32 C43 122.953 1.50 -RKP C32 C33 C34 121.167 1.50 -RKP C32 C33 H33 119.198 1.50 -RKP C34 C33 H33 119.635 1.50 -RKP C33 C34 C35 121.167 1.50 -RKP C33 C34 H34 119.635 1.50 -RKP C35 C34 H34 119.198 1.50 -RKP C34 C35 C36 119.660 1.50 -RKP C34 C35 C44 122.953 1.50 -RKP C36 C35 C44 117.387 1.50 -RKP N12 C36 C29 118.538 1.50 -RKP N12 C36 C35 122.294 1.50 -RKP C29 C36 C35 119.168 1.50 -RKP C38 C37 C44 118.847 1.50 -RKP C38 C37 H37 120.469 1.50 -RKP C44 C37 H37 120.684 1.50 -RKP N12 C38 C37 124.025 1.50 -RKP N12 C38 H38 117.783 1.50 -RKP C37 C38 H38 118.192 1.50 -RKP C21 C41 C22 119.906 1.50 -RKP C21 C41 H41 120.215 1.50 -RKP C22 C41 H41 119.879 1.50 -RKP C25 C42 C27 119.906 1.50 -RKP C25 C42 H42 119.879 1.50 -RKP C27 C42 H42 120.215 1.50 -RKP C31 C43 C32 119.906 1.50 -RKP C31 C43 H43 120.215 1.50 -RKP C32 C43 H43 119.879 1.50 -RKP C35 C44 C37 119.906 1.50 -RKP C35 C44 H44 119.879 1.50 -RKP C37 C44 H44 120.215 1.50 -RKP N2 RU N9 90.003 2.689 -RKP N2 RU N12 90.003 2.689 -RKP N2 RU N8 90.003 2.689 -RKP N2 RU N1 90.003 2.689 -RKP N2 RU N5 180.0 3.121 -RKP N9 RU N12 90.003 2.689 -RKP N9 RU N8 180.0 3.121 -RKP N9 RU N1 90.003 2.689 -RKP N9 RU N5 90.003 2.689 -RKP N12 RU N8 90.003 2.689 -RKP N12 RU N1 180.0 3.121 -RKP N12 RU N5 90.003 2.689 -RKP N8 RU N1 90.003 2.689 -RKP N8 RU N5 90.003 2.689 -RKP N1 RU N5 90.003 2.689 +RKP RU N1 C10 121.4075 5.0 +RKP RU N1 C12 121.4075 5.0 +RKP RU N2 C1 121.4075 5.0 +RKP RU N2 C2 121.4075 5.0 +RKP RU N5 C19 121.2295 5.0 +RKP RU N5 C20 121.2295 5.0 +RKP RU N8 C26 121.2295 5.0 +RKP RU N8 C28 121.2295 5.0 +RKP RU N9 C29 121.2295 5.0 +RKP RU N9 C30 121.2295 5.0 +RKP RU N12 C36 121.2295 5.0 +RKP RU N12 C38 121.2295 5.0 +RKP N2 C1 C5 122.586 1.50 +RKP N2 C1 C10 117.460 1.50 +RKP C5 C1 C10 119.954 1.50 +RKP C10 N1 C12 117.185 1.50 +RKP N2 C2 C3 124.071 1.50 +RKP N2 C2 H2 117.760 1.50 +RKP C3 C2 H2 118.169 1.50 +RKP C1 N2 C2 117.185 1.50 +RKP C2 C3 C4 118.678 1.50 +RKP C2 C3 H3 120.472 1.50 +RKP C4 C3 H3 120.851 1.50 +RKP C6 N3 C15 116.796 1.50 +RKP C3 C4 C5 119.240 1.50 +RKP C3 C4 H4 120.391 1.50 +RKP C5 C4 H4 120.369 1.50 +RKP C7 N4 C13 116.796 1.50 +RKP C1 C5 C4 118.239 1.50 +RKP C1 C5 C6 120.424 1.50 +RKP C4 C5 C6 121.337 1.50 +RKP C19 N5 C20 117.541 1.50 +RKP N3 C6 C5 118.567 1.50 +RKP N3 C6 C7 121.811 1.50 +RKP C5 C6 C7 119.623 1.50 +RKP N4 C7 C6 121.811 1.50 +RKP N4 C7 C8 118.567 1.50 +RKP C6 C7 C8 119.623 1.50 +RKP C7 C8 C9 121.337 1.50 +RKP C7 C8 C10 120.424 1.50 +RKP C9 C8 C10 118.239 1.50 +RKP C26 N8 C28 117.541 1.50 +RKP C8 C9 C11 119.240 1.50 +RKP C8 C9 H9 120.369 1.50 +RKP C11 C9 H9 120.391 1.50 +RKP C29 N9 C30 117.541 1.50 +RKP C1 C10 N1 117.460 1.50 +RKP C1 C10 C8 119.954 1.50 +RKP N1 C10 C8 122.586 1.50 +RKP C9 C11 C12 118.678 1.50 +RKP C9 C11 H11 120.850 1.50 +RKP C12 C11 H11 120.472 1.50 +RKP N1 C12 C11 124.071 1.50 +RKP N1 C12 H12 117.760 1.50 +RKP C11 C12 H12 118.169 1.50 +RKP C36 N12 C38 117.541 1.50 +RKP N4 C13 C14 119.544 1.50 +RKP N4 C13 C15 121.394 1.50 +RKP C14 C13 C15 119.062 1.50 +RKP C13 C14 C18 120.142 1.50 +RKP C13 C14 H14 119.652 1.53 +RKP C18 C14 H14 120.207 1.50 +RKP N3 C15 C13 121.394 1.50 +RKP N3 C15 C16 119.544 1.50 +RKP C13 C15 C16 119.062 1.50 +RKP C15 C16 C17 120.142 1.50 +RKP C15 C16 H16 119.652 1.53 +RKP C17 C16 H16 120.207 1.50 +RKP C16 C17 C18 120.796 1.50 +RKP C16 C17 H17 119.521 1.50 +RKP C18 C17 H17 119.683 1.50 +RKP C14 C18 C17 120.796 1.50 +RKP C14 C18 H18 119.521 1.50 +RKP C17 C18 H18 119.683 1.50 +RKP N5 C19 C22 122.294 1.50 +RKP N5 C19 C26 118.538 1.50 +RKP C22 C19 C26 119.168 1.50 +RKP N5 C20 C21 124.025 1.50 +RKP N5 C20 H20 117.783 1.50 +RKP C21 C20 H20 118.192 1.50 +RKP C20 C21 C41 118.847 1.50 +RKP C20 C21 H21 120.469 1.50 +RKP C41 C21 H21 120.684 1.50 +RKP C19 C22 C23 119.660 1.50 +RKP C19 C22 C41 117.387 1.50 +RKP C23 C22 C41 122.953 1.50 +RKP C22 C23 C24 121.167 1.50 +RKP C22 C23 H23 119.198 1.50 +RKP C24 C23 H23 119.635 1.50 +RKP C23 C24 C25 121.167 1.50 +RKP C23 C24 H24 119.635 1.50 +RKP C25 C24 H24 119.198 1.50 +RKP C24 C25 C26 119.660 1.50 +RKP C24 C25 C42 122.953 1.50 +RKP C26 C25 C42 117.387 1.50 +RKP N8 C26 C19 118.538 1.50 +RKP N8 C26 C25 122.294 1.50 +RKP C19 C26 C25 119.168 1.50 +RKP C28 C27 C42 118.847 1.50 +RKP C28 C27 H27 120.469 1.50 +RKP C42 C27 H27 120.684 1.50 +RKP N8 C28 C27 124.025 1.50 +RKP N8 C28 H28 117.783 1.50 +RKP C27 C28 H28 118.192 1.50 +RKP N9 C29 C32 122.294 1.50 +RKP N9 C29 C36 118.538 1.50 +RKP C32 C29 C36 119.168 1.50 +RKP N9 C30 C31 124.025 1.50 +RKP N9 C30 H30 117.783 1.50 +RKP C31 C30 H30 118.192 1.50 +RKP C30 C31 C43 118.847 1.50 +RKP C30 C31 H31 120.469 1.50 +RKP C43 C31 H31 120.684 1.50 +RKP C29 C32 C33 119.660 1.50 +RKP C29 C32 C43 117.387 1.50 +RKP C33 C32 C43 122.953 1.50 +RKP C32 C33 C34 121.167 1.50 +RKP C32 C33 H33 119.198 1.50 +RKP C34 C33 H33 119.635 1.50 +RKP C33 C34 C35 121.167 1.50 +RKP C33 C34 H34 119.635 1.50 +RKP C35 C34 H34 119.198 1.50 +RKP C34 C35 C36 119.660 1.50 +RKP C34 C35 C44 122.953 1.50 +RKP C36 C35 C44 117.387 1.50 +RKP N12 C36 C29 118.538 1.50 +RKP N12 C36 C35 122.294 1.50 +RKP C29 C36 C35 119.168 1.50 +RKP C38 C37 C44 118.847 1.50 +RKP C38 C37 H37 120.469 1.50 +RKP C44 C37 H37 120.684 1.50 +RKP N12 C38 C37 124.025 1.50 +RKP N12 C38 H38 117.783 1.50 +RKP C37 C38 H38 118.192 1.50 +RKP C21 C41 C22 119.906 1.50 +RKP C21 C41 H41 120.215 1.50 +RKP C22 C41 H41 119.879 1.50 +RKP C25 C42 C27 119.906 1.50 +RKP C25 C42 H42 119.879 1.50 +RKP C27 C42 H42 120.215 1.50 +RKP C31 C43 C32 119.906 1.50 +RKP C31 C43 H43 120.215 1.50 +RKP C32 C43 H43 119.879 1.50 +RKP C35 C44 C37 119.906 1.50 +RKP C35 C44 H44 119.879 1.50 +RKP C37 C44 H44 120.215 1.50 +RKP N1 RU N2 90.0 2.69 +RKP N1 RU N5 90.0 2.69 +RKP N1 RU N8 90.0 2.69 +RKP N1 RU N9 90.0 2.69 +RKP N1 RU N12 180.0 3.12 +RKP N2 RU N5 90.0 2.69 +RKP N2 RU N8 180.0 3.12 +RKP N2 RU N9 90.0 2.69 +RKP N2 RU N12 90.0 2.69 +RKP N5 RU N8 90.0 2.69 +RKP N5 RU N9 180.0 3.12 +RKP N5 RU N12 90.0 2.69 +RKP N8 RU N9 90.0 2.69 +RKP N8 RU N12 90.0 2.69 +RKP N9 RU N12 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -448,112 +459,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RKP const_177 C5 C1 C10 C8 0.000 0.0 1 -RKP const_180 N2 C1 C10 N1 0.000 0.0 1 -RKP const_99 C5 C1 N2 C2 0.000 0.0 1 -RKP const_19 N2 C1 C5 C4 0.000 0.0 1 -RKP const_22 C10 C1 C5 C6 0.000 0.0 1 -RKP const_27 N3 C6 C7 N4 0.000 0.0 1 -RKP const_30 C5 C6 C7 C8 0.000 0.0 1 -RKP const_31 C6 C7 C8 C10 0.000 0.0 1 -RKP const_34 N4 C7 C8 C9 0.000 0.0 1 -RKP const_sp2_sp2_7 C10 C8 C9 C11 0.000 0.0 1 -RKP const_10 C7 C8 C9 H9 0.000 0.0 1 -RKP const_sp2_sp2_3 C1 C10 C8 C7 0.000 0.0 1 -RKP const_sp2_sp2_6 N1 C10 C8 C9 0.000 0.0 1 -RKP const_115 C25 C26 N8 C28 0.000 0.0 1 -RKP const_187 C27 C28 N8 C26 0.000 0.0 1 -RKP const_11 C12 C11 C9 C8 0.000 0.0 1 -RKP const_14 H11 C11 C9 H9 0.000 0.0 1 -RKP const_129 C32 C29 N9 C30 0.000 0.0 1 -RKP const_189 C31 C30 N9 C29 0.000 0.0 1 -RKP const_15 C9 C11 C12 N1 0.000 0.0 1 -RKP const_18 H11 C11 C12 H12 0.000 0.0 1 -RKP const_163 C35 C36 N12 C38 0.000 0.0 1 -RKP const_191 C37 C38 N12 C36 0.000 0.0 1 -RKP const_sp2_sp2_1 C8 C10 N1 C12 0.000 0.0 1 -RKP const_181 C11 C12 N1 C10 0.000 0.0 1 -RKP const_35 C15 C13 C14 C18 0.000 0.0 1 -RKP const_38 N4 C13 C14 H14 0.000 0.0 1 -RKP const_61 N4 C13 C15 N3 0.000 0.0 1 -RKP const_64 C14 C13 C15 C16 0.000 0.0 1 -RKP const_39 C13 C14 C18 C17 0.000 0.0 1 -RKP const_42 H14 C14 C18 H18 0.000 0.0 1 -RKP const_51 C13 C15 C16 C17 0.000 0.0 1 -RKP const_54 N3 C15 C16 H16 0.000 0.0 1 -RKP const_47 C15 C16 C17 C18 0.000 0.0 1 -RKP const_50 H16 C16 C17 H17 0.000 0.0 1 -RKP const_43 C16 C17 C18 C14 0.000 0.0 1 -RKP const_46 H17 C17 C18 H18 0.000 0.0 1 -RKP const_67 N5 C19 C22 C41 0.000 0.0 1 -RKP const_70 C26 C19 C22 C23 0.000 0.0 1 -RKP const_193 C22 C19 C26 C25 0.000 0.0 1 -RKP const_196 N5 C19 C26 N8 0.000 0.0 1 -RKP const_79 N5 C20 C21 C41 0.000 0.0 1 -RKP const_82 H20 C20 C21 H21 0.000 0.0 1 -RKP const_75 C20 C21 C41 C22 0.000 0.0 1 -RKP const_78 H21 C21 C41 H41 0.000 0.0 1 -RKP const_83 C19 C22 C23 C24 0.000 0.0 1 -RKP const_86 C41 C22 C23 H23 0.000 0.0 1 -RKP const_71 C19 C22 C41 C21 0.000 0.0 1 -RKP const_74 C23 C22 C41 H41 0.000 0.0 1 -RKP const_101 C3 C2 N2 C1 0.000 0.0 1 -RKP const_103 N2 C2 C3 C4 0.000 0.0 1 -RKP const_106 H2 C2 C3 H3 0.000 0.0 1 -RKP const_87 C22 C23 C24 C25 0.000 0.0 1 -RKP const_90 H23 C23 C24 H24 0.000 0.0 1 -RKP const_91 C23 C24 C25 C26 0.000 0.0 1 -RKP const_94 H24 C24 C25 C42 0.000 0.0 1 -RKP const_95 C24 C25 C26 C19 0.000 0.0 1 -RKP const_98 C42 C25 C26 N8 0.000 0.0 1 -RKP const_117 C26 C25 C42 C27 0.000 0.0 1 -RKP const_120 C24 C25 C42 H42 0.000 0.0 1 -RKP const_125 C42 C27 C28 N8 0.000 0.0 1 -RKP const_128 H27 C27 C28 H28 0.000 0.0 1 -RKP const_121 C28 C27 C42 C25 0.000 0.0 1 -RKP const_124 H27 C27 C42 H42 0.000 0.0 1 -RKP const_131 N9 C29 C32 C43 0.000 0.0 1 -RKP const_134 C36 C29 C32 C33 0.000 0.0 1 -RKP const_197 C32 C29 C36 C35 0.000 0.0 1 -RKP const_200 N9 C29 C36 N12 0.000 0.0 1 -RKP const_143 N9 C30 C31 C43 0.000 0.0 1 -RKP const_146 H30 C30 C31 H31 0.000 0.0 1 -RKP const_139 C30 C31 C43 C32 0.000 0.0 1 -RKP const_142 H31 C31 C43 H43 0.000 0.0 1 -RKP const_147 C29 C32 C33 C34 0.000 0.0 1 -RKP const_150 C43 C32 C33 H33 0.000 0.0 1 -RKP const_135 C29 C32 C43 C31 0.000 0.0 1 -RKP const_138 C33 C32 C43 H43 0.000 0.0 1 -RKP const_151 C32 C33 C34 C35 0.000 0.0 1 -RKP const_154 H33 C33 C34 H34 0.000 0.0 1 -RKP const_155 C33 C34 C35 C36 0.000 0.0 1 -RKP const_158 H34 C34 C35 C44 0.000 0.0 1 -RKP const_159 C34 C35 C36 C29 0.000 0.0 1 -RKP const_162 C44 C35 C36 N12 0.000 0.0 1 -RKP const_165 C36 C35 C44 C37 0.000 0.0 1 -RKP const_168 C34 C35 C44 H44 0.000 0.0 1 -RKP const_173 C44 C37 C38 N12 0.000 0.0 1 -RKP const_176 H37 C37 C38 H38 0.000 0.0 1 -RKP const_169 C38 C37 C44 C35 0.000 0.0 1 -RKP const_172 H37 C37 C44 H44 0.000 0.0 1 -RKP const_107 C2 C3 C4 C5 0.000 0.0 1 -RKP const_110 H3 C3 C4 H4 0.000 0.0 1 -RKP const_55 C7 C6 N3 C15 0.000 0.0 1 -RKP const_183 C13 C15 N3 C6 0.000 0.0 1 -RKP const_111 C3 C4 C5 C1 0.000 0.0 1 -RKP const_114 H4 C4 C5 C6 0.000 0.0 1 -RKP const_57 C6 C7 N4 C13 0.000 0.0 1 -RKP const_59 C15 C13 N4 C7 0.000 0.0 1 -RKP const_23 C1 C5 C6 C7 0.000 0.0 1 -RKP const_26 C4 C5 C6 N3 0.000 0.0 1 -RKP const_65 C22 C19 N5 C20 0.000 0.0 1 -RKP const_185 C21 C20 N5 C19 0.000 0.0 1 +RKP const_0 N2 C1 C10 N1 0.000 0.0 1 +RKP const_1 C5 C1 N2 C2 0.000 0.0 1 +RKP const_2 N2 C1 C5 C4 0.000 0.0 1 +RKP const_3 N3 C6 C7 N4 0.000 0.0 1 +RKP const_4 N4 C7 C8 C9 0.000 0.0 1 +RKP const_5 C7 C8 C9 C11 180.000 0.0 1 +RKP const_6 C1 C10 C8 C7 0.000 0.0 1 +RKP const_7 C19 C26 N8 C28 180.000 0.0 1 +RKP const_8 C27 C28 N8 C26 0.000 0.0 1 +RKP const_9 C12 C11 C9 C8 0.000 0.0 1 +RKP const_10 C32 C29 N9 C30 0.000 0.0 1 +RKP const_11 C31 C30 N9 C29 0.000 0.0 1 +RKP const_12 C9 C11 C12 N1 0.000 0.0 1 +RKP const_13 C29 C36 N12 C38 180.000 0.0 1 +RKP const_14 C37 C38 N12 C36 0.000 0.0 1 +RKP const_15 C1 C10 N1 C12 180.000 0.0 1 +RKP const_16 C11 C12 N1 C10 0.000 0.0 1 +RKP const_17 N4 C13 C14 C18 180.000 0.0 1 +RKP const_18 N4 C13 C15 N3 0.000 0.0 1 +RKP const_19 C13 C14 C18 C17 0.000 0.0 1 +RKP const_20 N3 C15 C16 C17 180.000 0.0 1 +RKP const_21 C15 C16 C17 C18 0.000 0.0 1 +RKP const_22 C16 C17 C18 C14 0.000 0.0 1 +RKP const_23 N5 C19 C22 C23 180.000 0.0 1 +RKP const_24 N5 C19 C26 N8 0.000 0.0 1 +RKP const_25 N5 C20 C21 C41 0.000 0.0 1 +RKP const_26 C20 C21 C41 C22 0.000 0.0 1 +RKP const_27 C19 C22 C23 C24 0.000 0.0 1 +RKP const_28 C19 C22 C41 C21 0.000 0.0 1 +RKP const_29 C3 C2 N2 C1 0.000 0.0 1 +RKP const_30 N2 C2 C3 C4 0.000 0.0 1 +RKP const_31 C22 C23 C24 C25 0.000 0.0 1 +RKP const_32 C23 C24 C25 C26 0.000 0.0 1 +RKP const_33 C24 C25 C26 N8 180.000 0.0 1 +RKP const_34 C24 C25 C42 C27 180.000 0.0 1 +RKP const_35 C42 C27 C28 N8 0.000 0.0 1 +RKP const_36 C28 C27 C42 C25 0.000 0.0 1 +RKP const_37 N9 C29 C32 C33 180.000 0.0 1 +RKP const_38 N9 C29 C36 N12 0.000 0.0 1 +RKP const_39 N9 C30 C31 C43 0.000 0.0 1 +RKP const_40 C30 C31 C43 C32 0.000 0.0 1 +RKP const_41 C29 C32 C33 C34 0.000 0.0 1 +RKP const_42 C29 C32 C43 C31 0.000 0.0 1 +RKP const_43 C32 C33 C34 C35 0.000 0.0 1 +RKP const_44 C33 C34 C35 C36 0.000 0.0 1 +RKP const_45 C34 C35 C36 N12 180.000 0.0 1 +RKP const_46 C34 C35 C44 C37 180.000 0.0 1 +RKP const_47 C44 C37 C38 N12 0.000 0.0 1 +RKP const_48 C38 C37 C44 C35 0.000 0.0 1 +RKP const_49 C2 C3 C4 C5 0.000 0.0 1 +RKP const_50 C5 C6 N3 C15 180.000 0.0 1 +RKP const_51 C13 C15 N3 C6 0.000 0.0 1 +RKP const_52 C3 C4 C5 C1 0.000 0.0 1 +RKP const_53 C6 C7 N4 C13 0.000 0.0 1 +RKP const_54 C14 C13 N4 C7 180.000 0.0 1 +RKP const_55 C1 C5 C6 N3 180.000 0.0 1 +RKP const_56 C22 C19 N5 C20 0.000 0.0 1 +RKP const_57 C21 C20 N5 C19 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RKP plan-12 RU 0.060 +RKP plan-12 N1 0.060 +RKP plan-12 C10 0.060 +RKP plan-12 C12 0.060 +RKP plan-13 RU 0.060 +RKP plan-13 N2 0.060 +RKP plan-13 C1 0.060 +RKP plan-13 C2 0.060 +RKP plan-14 RU 0.060 +RKP plan-14 N5 0.060 +RKP plan-14 C19 0.060 +RKP plan-14 C20 0.060 +RKP plan-15 RU 0.060 +RKP plan-15 N8 0.060 +RKP plan-15 C26 0.060 +RKP plan-15 C28 0.060 +RKP plan-16 RU 0.060 +RKP plan-16 N9 0.060 +RKP plan-16 C29 0.060 +RKP plan-16 C30 0.060 +RKP plan-17 RU 0.060 +RKP plan-17 N12 0.060 +RKP plan-17 C36 0.060 +RKP plan-17 C38 0.060 RKP plan-1 C1 0.020 RKP plan-1 C10 0.020 RKP plan-1 C4 0.020 @@ -756,14 +749,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RKP acedrg 288 "dictionary generator" -RKP acedrg_database 12 "data source" -RKP rdkit 2019.09.1 "Chemoinformatics tool" -RKP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RKP servalcat 0.4.62 'optimization tool' +RKP acedrg 311 'dictionary generator' +RKP 'acedrg_database' 12 'data source' +RKP rdkit 2019.09.1 'Chemoinformatics tool' +RKP servalcat 0.4.93 'optimization tool' +RKP metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RLB.cif b/r/RLB.cif new file mode 100644 index 0000000000..ac4014256d --- /dev/null +++ b/r/RLB.cif @@ -0,0 +1,688 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RLB RLB Lambda-[Ru(bpy)2dppz]2+ NON-POLYMER 72 46 . + +data_comp_RLB +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RLB RU1 RU1 RU RU 0.00 -35.074 6.354 4.996 +RLB N7 N7 N NRD6 1 -35.037 6.720 3.011 +RLB C29 C29 C CR16 0 -35.420 5.918 2.003 +RLB C30 C30 C CR16 0 -35.366 6.280 0.680 +RLB C31 C31 C CR16 0 -34.894 7.527 0.364 +RLB C32 C32 C CR16 0 -34.491 8.376 1.373 +RLB C33 C33 C CR6 0 -34.569 7.951 2.704 +RLB C34 C34 C CR6 0 -34.157 8.798 3.875 +RLB N8 N8 N NRD6 1 -34.292 8.218 5.089 +RLB C38 C38 C CR16 0 -33.938 8.929 6.173 +RLB C37 C37 C CR16 0 -33.448 10.210 6.118 +RLB C36 C36 C CR16 0 -33.309 10.801 4.890 +RLB C35 C35 C CR16 0 -33.662 10.101 3.755 +RLB N6 N6 N NRD6 1 -36.988 6.988 5.059 +RLB C28 C28 C CR16 0 -37.454 8.240 5.206 +RLB C27 C27 C CR16 0 -38.789 8.555 5.251 +RLB C26 C26 C CR16 0 -39.702 7.539 5.141 +RLB C25 C25 C CR16 0 -39.260 6.241 4.990 +RLB C24 C24 C CR6 0 -37.885 5.982 4.952 +RLB C23 C23 C CR6 0 -37.300 4.607 4.790 +RLB N5 N5 N NRD6 1 -35.950 4.543 4.806 +RLB C19 C19 C CR16 0 -35.370 3.340 4.667 +RLB C20 C20 C CR16 0 -36.072 2.171 4.510 +RLB C21 C21 C CR16 0 -37.441 2.230 4.493 +RLB C22 C22 C CR16 0 -38.070 3.449 4.635 +RLB C10 C10 C CR16 0 -30.109 3.995 11.940 +RLB C11 C11 C CR66 0 -30.494 4.237 10.593 +RLB N4 N4 N NRD6 0 -31.742 4.680 10.320 +RLB C12 C12 C CR66 0 -32.045 4.889 9.042 +RLB C1 C1 C CR66 0 -33.387 5.370 8.712 +RLB C13 C13 C CR16 0 -34.350 5.613 9.699 +RLB C14 C14 C CR16 0 -35.590 6.062 9.329 +RLB C15 C15 C CR16 0 -35.856 6.265 7.968 +RLB N1 N1 N NRD6 1 -34.974 6.049 7.003 +RLB C2 C2 C CR66 0 -33.748 5.604 7.363 +RLB C3 C3 C CR66 0 -32.781 5.366 6.295 +RLB C9 C9 C CR16 0 -28.854 3.549 12.222 +RLB C8 C8 C CR16 0 -27.919 3.319 11.190 +RLB C7 C7 C CR16 0 -28.248 3.538 9.888 +RLB C6 C6 C CR66 0 -29.548 4.004 9.550 +RLB N3 N3 N NRD6 0 -29.869 4.220 8.254 +RLB C5 C5 C CR66 0 -31.099 4.657 7.998 +RLB C4 C4 C CR66 0 -31.480 4.901 6.607 +RLB C18 C18 C CR16 0 -30.590 4.689 5.547 +RLB C17 C17 C CR16 0 -31.003 4.935 4.265 +RLB C16 C16 C CR16 0 -32.310 5.394 4.054 +RLB N2 N2 N NRD6 1 -33.184 5.610 5.026 +RLB H1 H1 H H 0 -35.745 5.061 2.216 +RLB H2 H2 H H 0 -35.647 5.684 0.005 +RLB H3 H3 H H 0 -34.845 7.804 -0.536 +RLB H4 H4 H H 0 -34.167 9.232 1.159 +RLB H5 H5 H H 0 -34.032 8.526 7.019 +RLB H6 H6 H H 0 -33.212 10.670 6.906 +RLB H7 H7 H H 0 -32.974 11.680 4.820 +RLB H8 H8 H H 0 -33.568 10.505 2.911 +RLB H9 H9 H H 0 -36.830 8.940 5.282 +RLB H10 H10 H H 0 -39.070 9.449 5.355 +RLB H11 H11 H H 0 -40.626 7.724 5.169 +RLB H12 H12 H H 0 -39.884 5.542 4.915 +RLB H13 H13 H H 0 -34.430 3.295 4.677 +RLB H14 H14 H H 0 -35.622 1.347 4.415 +RLB H15 H15 H H 0 -37.951 1.444 4.387 +RLB H16 H16 H H 0 -39.009 3.493 4.623 +RLB H17 H17 H H 0 -30.727 4.146 12.638 +RLB H18 H18 H H 0 -34.155 5.471 10.609 +RLB H19 H19 H H 0 -36.253 6.232 9.975 +RLB H20 H20 H H 0 -36.710 6.574 7.725 +RLB H21 H21 H H 0 -28.607 3.391 13.119 +RLB H22 H22 H H 0 -27.054 3.010 11.405 +RLB H23 H23 H H 0 -27.616 3.381 9.205 +RLB H24 H24 H H 0 -29.714 4.380 5.707 +RLB H25 H25 H H 0 -30.422 4.800 3.537 +RLB H26 H26 H H 0 -32.584 5.560 3.169 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RLB N7 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RLB C29 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RLB C30 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RLB C31 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RLB C32 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C33 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RLB C34 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RLB N8 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RLB C38 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RLB C37 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RLB C36 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RLB C35 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB N6 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RLB C28 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RLB C27 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RLB C26 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RLB C25 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RLB C23 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RLB N5 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RLB C19 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RLB C20 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RLB C21 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RLB C22 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C11 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RLB N4 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RLB C12 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RLB C1 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RLB C13 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RLB C14 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RLB C15 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RLB N1 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RLB C2 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RLB C3 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RLB C9 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RLB C8 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +RLB C7 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RLB C6 C[6a,6a](C[6a,6a]C[6a]N[6a])(N[6a]C[6a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>} +RLB N3 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2){1|H<1>,1|N<2>,5|C<3>} +RLB C5 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RLB C4 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RLB C18 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RLB C17 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RLB C16 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RLB N2 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RLB H1 H(C[6a]C[6a]N[6a]) +RLB H2 H(C[6a]C[6a]2) +RLB H3 H(C[6a]C[6a]2) +RLB H4 H(C[6a]C[6a]2) +RLB H5 H(C[6a]C[6a]N[6a]) +RLB H6 H(C[6a]C[6a]2) +RLB H7 H(C[6a]C[6a]2) +RLB H8 H(C[6a]C[6a]2) +RLB H9 H(C[6a]C[6a]N[6a]) +RLB H10 H(C[6a]C[6a]2) +RLB H11 H(C[6a]C[6a]2) +RLB H12 H(C[6a]C[6a]2) +RLB H13 H(C[6a]C[6a]N[6a]) +RLB H14 H(C[6a]C[6a]2) +RLB H15 H(C[6a]C[6a]2) +RLB H16 H(C[6a]C[6a]2) +RLB H17 H(C[6a]C[6a,6a]C[6a]) +RLB H18 H(C[6a]C[6a,6a]C[6a]) +RLB H19 H(C[6a]C[6a]2) +RLB H20 H(C[6a]C[6a]N[6a]) +RLB H21 H(C[6a]C[6a]2) +RLB H22 H(C[6a]C[6a]2) +RLB H23 H(C[6a]C[6a,6a]C[6a]) +RLB H24 H(C[6a]C[6a,6a]C[6a]) +RLB H25 H(C[6a]C[6a]2) +RLB H26 H(C[6a]C[6a]N[6a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RLB N7 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RLB N5 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RLB N2 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RLB RU1 N6 SINGLE n 2.07 0.06 2.07 0.06 +RLB RU1 N8 SINGLE n 2.07 0.06 2.07 0.06 +RLB RU1 N1 SINGLE n 2.07 0.06 2.07 0.06 +RLB C30 C31 DOUBLE y 1.373 0.0140 1.373 0.0140 +RLB C31 C32 SINGLE y 1.379 0.0146 1.379 0.0146 +RLB C29 C30 SINGLE y 1.376 0.0147 1.376 0.0147 +RLB C32 C33 DOUBLE y 1.384 0.0155 1.384 0.0155 +RLB N7 C29 DOUBLE y 1.341 0.0174 1.341 0.0174 +RLB N7 C33 SINGLE y 1.344 0.0153 1.344 0.0153 +RLB C33 C34 SINGLE n 1.483 0.0121 1.483 0.0121 +RLB C34 C35 SINGLE y 1.384 0.0155 1.384 0.0155 +RLB C36 C35 DOUBLE y 1.379 0.0146 1.379 0.0146 +RLB C34 N8 DOUBLE y 1.344 0.0153 1.344 0.0153 +RLB C17 C16 DOUBLE y 1.402 0.0103 1.402 0.0103 +RLB C16 N2 SINGLE y 1.325 0.0104 1.325 0.0104 +RLB C18 C17 SINGLE y 1.369 0.0100 1.369 0.0100 +RLB C19 C20 SINGLE y 1.376 0.0147 1.376 0.0147 +RLB C20 C21 DOUBLE y 1.373 0.0140 1.373 0.0140 +RLB N5 C19 DOUBLE y 1.341 0.0174 1.341 0.0174 +RLB C21 C22 SINGLE y 1.379 0.0146 1.379 0.0146 +RLB C23 C22 DOUBLE y 1.384 0.0155 1.384 0.0155 +RLB C23 N5 SINGLE y 1.344 0.0153 1.344 0.0153 +RLB C24 C23 SINGLE n 1.483 0.0121 1.483 0.0121 +RLB C37 C36 SINGLE y 1.373 0.0140 1.373 0.0140 +RLB C3 N2 DOUBLE y 1.352 0.0100 1.352 0.0100 +RLB C25 C24 SINGLE y 1.384 0.0155 1.384 0.0155 +RLB N6 C24 DOUBLE y 1.344 0.0153 1.344 0.0153 +RLB C26 C25 DOUBLE y 1.379 0.0146 1.379 0.0146 +RLB N6 C28 SINGLE y 1.341 0.0174 1.341 0.0174 +RLB C28 C27 DOUBLE y 1.376 0.0147 1.376 0.0147 +RLB N8 C38 SINGLE y 1.341 0.0174 1.341 0.0174 +RLB C27 C26 SINGLE y 1.373 0.0140 1.373 0.0140 +RLB C4 C18 DOUBLE y 1.398 0.0100 1.398 0.0100 +RLB C38 C37 DOUBLE y 1.376 0.0147 1.376 0.0147 +RLB C3 C4 SINGLE y 1.416 0.0200 1.416 0.0200 +RLB C2 C3 SINGLE y 1.452 0.0200 1.452 0.0200 +RLB C5 C4 SINGLE y 1.460 0.0100 1.460 0.0100 +RLB N1 C2 SINGLE y 1.352 0.0100 1.352 0.0100 +RLB C15 N1 DOUBLE y 1.325 0.0104 1.325 0.0104 +RLB C1 C2 DOUBLE y 1.416 0.0200 1.416 0.0200 +RLB C14 C15 SINGLE y 1.402 0.0103 1.402 0.0103 +RLB N3 C5 DOUBLE y 1.329 0.0100 1.329 0.0100 +RLB C12 C5 SINGLE y 1.425 0.0100 1.425 0.0100 +RLB C6 N3 SINGLE y 1.353 0.0100 1.353 0.0100 +RLB C12 C1 SINGLE y 1.460 0.0100 1.460 0.0100 +RLB C1 C13 SINGLE y 1.398 0.0100 1.398 0.0100 +RLB N4 C12 DOUBLE y 1.329 0.0100 1.329 0.0100 +RLB C13 C14 DOUBLE y 1.369 0.0100 1.369 0.0100 +RLB C7 C6 DOUBLE y 1.422 0.0100 1.422 0.0100 +RLB C11 C6 SINGLE y 1.430 0.0100 1.430 0.0100 +RLB C8 C7 SINGLE y 1.361 0.0106 1.361 0.0106 +RLB C11 N4 SINGLE y 1.353 0.0100 1.353 0.0100 +RLB C10 C11 DOUBLE y 1.422 0.0100 1.422 0.0100 +RLB C9 C8 DOUBLE y 1.410 0.0124 1.410 0.0124 +RLB C10 C9 SINGLE y 1.361 0.0106 1.361 0.0106 +RLB C29 H1 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C30 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +RLB C31 H3 SINGLE n 1.085 0.0150 0.943 0.0195 +RLB C32 H4 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C38 H5 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C37 H6 SINGLE n 1.085 0.0150 0.943 0.0187 +RLB C36 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +RLB C35 H8 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C28 H9 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C27 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +RLB C26 H11 SINGLE n 1.085 0.0150 0.943 0.0195 +RLB C25 H12 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C19 H13 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C20 H14 SINGLE n 1.085 0.0150 0.943 0.0187 +RLB C21 H15 SINGLE n 1.085 0.0150 0.943 0.0195 +RLB C22 H16 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C10 H17 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C13 H18 SINGLE n 1.085 0.0150 0.943 0.0165 +RLB C14 H19 SINGLE n 1.085 0.0150 0.941 0.0183 +RLB C15 H20 SINGLE n 1.085 0.0150 0.942 0.0200 +RLB C9 H21 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C8 H22 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C7 H23 SINGLE n 1.085 0.0150 0.944 0.0200 +RLB C18 H24 SINGLE n 1.085 0.0150 0.943 0.0165 +RLB C17 H25 SINGLE n 1.085 0.0150 0.941 0.0183 +RLB C16 H26 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RLB RU1 N7 C29 121.2895 5.0 +RLB RU1 N7 C33 121.2895 5.0 +RLB RU1 N5 C19 121.2895 5.0 +RLB RU1 N5 C23 121.2895 5.0 +RLB RU1 N2 C16 121.4075 5.0 +RLB RU1 N2 C3 121.4075 5.0 +RLB RU1 N6 C24 121.2895 5.0 +RLB RU1 N6 C28 121.2895 5.0 +RLB RU1 N8 C34 121.2895 5.0 +RLB RU1 N8 C38 121.2895 5.0 +RLB RU1 N1 C2 121.4075 5.0 +RLB RU1 N1 C15 121.4075 5.0 +RLB C29 N7 C33 117.421 1.50 +RLB C30 C29 N7 123.665 1.50 +RLB C30 C29 H1 118.470 1.50 +RLB N7 C29 H1 117.868 1.86 +RLB C31 C30 C29 118.494 1.50 +RLB C31 C30 H2 120.818 1.50 +RLB C29 C30 H2 120.683 1.50 +RLB C30 C31 C32 119.277 1.50 +RLB C30 C31 H3 120.455 1.50 +RLB C32 C31 H3 120.268 1.50 +RLB C31 C32 C33 119.060 1.50 +RLB C31 C32 H4 120.573 1.50 +RLB C33 C32 H4 120.367 1.50 +RLB C32 C33 N7 122.085 1.50 +RLB C32 C33 C34 121.334 1.50 +RLB N7 C33 C34 116.581 1.50 +RLB C33 C34 C35 121.334 1.50 +RLB C33 C34 N8 116.581 1.50 +RLB C35 C34 N8 122.085 1.50 +RLB C34 N8 C38 117.421 1.50 +RLB N8 C38 C37 123.665 1.50 +RLB N8 C38 H5 117.868 1.86 +RLB C37 C38 H5 118.470 1.50 +RLB C36 C37 C38 118.494 1.50 +RLB C36 C37 H6 120.818 1.50 +RLB C38 C37 H6 120.683 1.50 +RLB C35 C36 C37 119.277 1.50 +RLB C35 C36 H7 120.268 1.50 +RLB C37 C36 H7 120.455 1.50 +RLB C34 C35 C36 119.060 1.50 +RLB C34 C35 H8 120.367 1.50 +RLB C36 C35 H8 120.573 1.50 +RLB C24 N6 C28 117.421 1.50 +RLB N6 C28 C27 123.665 1.50 +RLB N6 C28 H9 117.868 1.86 +RLB C27 C28 H9 118.470 1.50 +RLB C28 C27 C26 118.494 1.50 +RLB C28 C27 H10 120.683 1.50 +RLB C26 C27 H10 120.818 1.50 +RLB C25 C26 C27 119.277 1.50 +RLB C25 C26 H11 120.268 1.50 +RLB C27 C26 H11 120.455 1.50 +RLB C24 C25 C26 119.060 1.50 +RLB C24 C25 H12 120.367 1.50 +RLB C26 C25 H12 120.573 1.50 +RLB C23 C24 C25 121.334 1.50 +RLB C23 C24 N6 116.581 1.50 +RLB C25 C24 N6 122.085 1.50 +RLB C22 C23 N5 122.085 1.50 +RLB C22 C23 C24 121.334 1.50 +RLB N5 C23 C24 116.581 1.50 +RLB C19 N5 C23 117.421 1.50 +RLB C20 C19 N5 123.665 1.50 +RLB C20 C19 H13 118.470 1.50 +RLB N5 C19 H13 117.868 1.86 +RLB C19 C20 C21 118.494 1.50 +RLB C19 C20 H14 120.683 1.50 +RLB C21 C20 H14 120.818 1.50 +RLB C20 C21 C22 119.277 1.50 +RLB C20 C21 H15 120.455 1.50 +RLB C22 C21 H15 120.268 1.50 +RLB C21 C22 C23 119.060 1.50 +RLB C21 C22 H16 120.573 1.50 +RLB C23 C22 H16 120.367 1.50 +RLB C11 C10 C9 120.142 1.50 +RLB C11 C10 H17 119.652 1.53 +RLB C9 C10 H17 120.207 1.50 +RLB C6 C11 N4 121.394 1.50 +RLB C6 C11 C10 119.062 1.50 +RLB N4 C11 C10 119.544 1.50 +RLB C12 N4 C11 116.796 1.50 +RLB C5 C12 C1 119.623 1.50 +RLB C5 C12 N4 121.811 1.50 +RLB C1 C12 N4 118.567 1.50 +RLB C2 C1 C12 120.424 1.50 +RLB C2 C1 C13 118.239 1.50 +RLB C12 C1 C13 121.337 1.50 +RLB C1 C13 C14 119.240 1.50 +RLB C1 C13 H18 120.369 1.50 +RLB C14 C13 H18 120.391 1.50 +RLB C15 C14 C13 118.678 1.50 +RLB C15 C14 H19 120.472 1.50 +RLB C13 C14 H19 120.851 1.50 +RLB N1 C15 C14 124.071 1.50 +RLB N1 C15 H20 117.760 1.50 +RLB C14 C15 H20 118.169 1.50 +RLB C2 N1 C15 117.185 1.50 +RLB C3 C2 N1 117.460 1.50 +RLB C3 C2 C1 119.954 1.50 +RLB N1 C2 C1 122.586 1.50 +RLB N2 C3 C4 122.586 1.50 +RLB N2 C3 C2 117.460 1.50 +RLB C4 C3 C2 119.954 1.50 +RLB C8 C9 C10 120.796 1.50 +RLB C8 C9 H21 119.683 1.50 +RLB C10 C9 H21 119.521 1.50 +RLB C7 C8 C9 120.796 1.50 +RLB C7 C8 H22 119.521 1.50 +RLB C9 C8 H22 119.683 1.50 +RLB C6 C7 C8 120.142 1.50 +RLB C6 C7 H23 119.652 1.53 +RLB C8 C7 H23 120.207 1.50 +RLB N3 C6 C7 119.544 1.50 +RLB N3 C6 C11 121.394 1.50 +RLB C7 C6 C11 119.062 1.50 +RLB C5 N3 C6 116.796 1.50 +RLB C4 C5 N3 118.567 1.50 +RLB C4 C5 C12 119.623 1.50 +RLB N3 C5 C12 121.811 1.50 +RLB C18 C4 C3 118.239 1.50 +RLB C18 C4 C5 121.337 1.50 +RLB C3 C4 C5 120.424 1.50 +RLB C17 C18 C4 119.240 1.50 +RLB C17 C18 H24 120.391 1.50 +RLB C4 C18 H24 120.369 1.50 +RLB C16 C17 C18 118.678 1.50 +RLB C16 C17 H25 120.472 1.50 +RLB C18 C17 H25 120.850 1.50 +RLB C17 C16 N2 124.071 1.50 +RLB C17 C16 H26 118.169 1.50 +RLB N2 C16 H26 117.760 1.50 +RLB C16 N2 C3 117.185 1.50 +RLB N7 RU1 N5 90.0 2.69 +RLB N7 RU1 N2 90.0 2.69 +RLB N7 RU1 N6 90.0 2.69 +RLB N7 RU1 N8 90.0 2.69 +RLB N7 RU1 N1 180.0 3.12 +RLB N5 RU1 N2 90.0 2.69 +RLB N5 RU1 N6 90.0 2.69 +RLB N5 RU1 N8 180.0 3.12 +RLB N5 RU1 N1 90.0 2.69 +RLB N2 RU1 N6 180.0 3.12 +RLB N2 RU1 N8 90.0 2.69 +RLB N2 RU1 N1 90.0 2.69 +RLB N6 RU1 N8 90.0 2.69 +RLB N6 RU1 N1 90.0 2.69 +RLB N8 RU1 N1 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RLB const_0 C30 C29 N7 C33 0.000 0.0 1 +RLB const_1 C32 C33 N7 C29 0.000 0.0 1 +RLB const_2 C34 C35 C36 C37 0.000 0.0 1 +RLB const_3 C27 C28 N6 C24 0.000 0.0 1 +RLB const_4 C23 C24 N6 C28 180.000 0.0 1 +RLB const_5 C26 C27 C28 N6 0.000 0.0 1 +RLB const_6 C25 C26 C27 C28 0.000 0.0 1 +RLB const_7 C24 C25 C26 C27 0.000 0.0 1 +RLB const_8 C23 C24 C25 C26 180.000 0.0 1 +RLB sp2_sp2_1 C22 C23 C24 C25 180.000 5.0 2 +RLB const_9 C22 C23 N5 C19 0.000 0.0 1 +RLB const_10 C21 C22 C23 N5 0.000 0.0 1 +RLB const_11 C20 C19 N5 C23 0.000 0.0 1 +RLB const_12 N7 C29 C30 C31 0.000 0.0 1 +RLB const_13 N5 C19 C20 C21 0.000 0.0 1 +RLB const_14 C19 C20 C21 C22 0.000 0.0 1 +RLB const_15 C20 C21 C22 C23 0.000 0.0 1 +RLB const_16 C9 C10 C11 C6 0.000 0.0 1 +RLB const_17 C11 C10 C9 C8 0.000 0.0 1 +RLB const_18 C6 C11 N4 C12 0.000 0.0 1 +RLB const_19 N4 C11 C6 N3 0.000 0.0 1 +RLB const_20 C5 C12 N4 C11 0.000 0.0 1 +RLB const_21 C2 C1 C12 C5 0.000 0.0 1 +RLB const_22 C1 C12 C5 C4 0.000 0.0 1 +RLB const_23 C2 C1 C13 C14 0.000 0.0 1 +RLB const_24 C12 C1 C2 C3 0.000 0.0 1 +RLB const_25 C1 C13 C14 C15 0.000 0.0 1 +RLB const_26 C29 C30 C31 C32 0.000 0.0 1 +RLB const_27 C13 C14 C15 N1 0.000 0.0 1 +RLB const_28 C14 C15 N1 C2 0.000 0.0 1 +RLB const_29 C3 C2 N1 C15 180.000 0.0 1 +RLB const_30 N1 C2 C3 N2 0.000 0.0 1 +RLB const_31 N2 C3 C4 C18 0.000 0.0 1 +RLB const_32 C4 C3 N2 C16 0.000 0.0 1 +RLB const_33 C7 C8 C9 C10 0.000 0.0 1 +RLB const_34 C6 C7 C8 C9 0.000 0.0 1 +RLB const_35 N3 C6 C7 C8 180.000 0.0 1 +RLB const_36 C7 C6 N3 C5 180.000 0.0 1 +RLB const_37 C4 C5 N3 C6 180.000 0.0 1 +RLB const_38 C30 C31 C32 C33 0.000 0.0 1 +RLB const_39 C18 C4 C5 N3 0.000 0.0 1 +RLB const_40 C17 C18 C4 C3 0.000 0.0 1 +RLB const_41 C16 C17 C18 C4 0.000 0.0 1 +RLB const_42 N2 C16 C17 C18 0.000 0.0 1 +RLB const_43 C17 C16 N2 C3 0.000 0.0 1 +RLB const_44 C31 C32 C33 N7 0.000 0.0 1 +RLB sp2_sp2_2 C32 C33 C34 C35 180.000 5.0 2 +RLB const_45 C33 C34 C35 C36 180.000 0.0 1 +RLB const_46 C33 C34 N8 C38 180.000 0.0 1 +RLB const_47 C37 C38 N8 C34 0.000 0.0 1 +RLB const_48 C36 C37 C38 N8 0.000 0.0 1 +RLB const_49 C35 C36 C37 C38 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RLB plan-10 RU1 0.060 +RLB plan-10 N7 0.060 +RLB plan-10 C29 0.060 +RLB plan-10 C33 0.060 +RLB plan-11 RU1 0.060 +RLB plan-11 N5 0.060 +RLB plan-11 C19 0.060 +RLB plan-11 C23 0.060 +RLB plan-12 RU1 0.060 +RLB plan-12 N2 0.060 +RLB plan-12 C16 0.060 +RLB plan-12 C3 0.060 +RLB plan-13 RU1 0.060 +RLB plan-13 N6 0.060 +RLB plan-13 C24 0.060 +RLB plan-13 C28 0.060 +RLB plan-14 RU1 0.060 +RLB plan-14 N8 0.060 +RLB plan-14 C34 0.060 +RLB plan-14 C38 0.060 +RLB plan-15 RU1 0.060 +RLB plan-15 N1 0.060 +RLB plan-15 C2 0.060 +RLB plan-15 C15 0.060 +RLB plan-1 C29 0.020 +RLB plan-1 C30 0.020 +RLB plan-1 C31 0.020 +RLB plan-1 C32 0.020 +RLB plan-1 C33 0.020 +RLB plan-1 C34 0.020 +RLB plan-1 H1 0.020 +RLB plan-1 H2 0.020 +RLB plan-1 H3 0.020 +RLB plan-1 H4 0.020 +RLB plan-1 N7 0.020 +RLB plan-2 C33 0.020 +RLB plan-2 C34 0.020 +RLB plan-2 C35 0.020 +RLB plan-2 C36 0.020 +RLB plan-2 C37 0.020 +RLB plan-2 C38 0.020 +RLB plan-2 H5 0.020 +RLB plan-2 H6 0.020 +RLB plan-2 H7 0.020 +RLB plan-2 H8 0.020 +RLB plan-2 N8 0.020 +RLB plan-3 C23 0.020 +RLB plan-3 C24 0.020 +RLB plan-3 C25 0.020 +RLB plan-3 C26 0.020 +RLB plan-3 C27 0.020 +RLB plan-3 C28 0.020 +RLB plan-3 H10 0.020 +RLB plan-3 H11 0.020 +RLB plan-3 H12 0.020 +RLB plan-3 H9 0.020 +RLB plan-3 N6 0.020 +RLB plan-4 C19 0.020 +RLB plan-4 C20 0.020 +RLB plan-4 C21 0.020 +RLB plan-4 C22 0.020 +RLB plan-4 C23 0.020 +RLB plan-4 C24 0.020 +RLB plan-4 H13 0.020 +RLB plan-4 H14 0.020 +RLB plan-4 H15 0.020 +RLB plan-4 H16 0.020 +RLB plan-4 N5 0.020 +RLB plan-5 C10 0.020 +RLB plan-5 C11 0.020 +RLB plan-5 C6 0.020 +RLB plan-5 C7 0.020 +RLB plan-5 C8 0.020 +RLB plan-5 C9 0.020 +RLB plan-5 H17 0.020 +RLB plan-5 H21 0.020 +RLB plan-5 H22 0.020 +RLB plan-5 H23 0.020 +RLB plan-5 N3 0.020 +RLB plan-5 N4 0.020 +RLB plan-6 C1 0.020 +RLB plan-6 C10 0.020 +RLB plan-6 C11 0.020 +RLB plan-6 C12 0.020 +RLB plan-6 C4 0.020 +RLB plan-6 C5 0.020 +RLB plan-6 C6 0.020 +RLB plan-6 C7 0.020 +RLB plan-6 N3 0.020 +RLB plan-6 N4 0.020 +RLB plan-7 C1 0.020 +RLB plan-7 C12 0.020 +RLB plan-7 C13 0.020 +RLB plan-7 C18 0.020 +RLB plan-7 C2 0.020 +RLB plan-7 C3 0.020 +RLB plan-7 C4 0.020 +RLB plan-7 C5 0.020 +RLB plan-7 N1 0.020 +RLB plan-7 N2 0.020 +RLB plan-7 N3 0.020 +RLB plan-7 N4 0.020 +RLB plan-8 C1 0.020 +RLB plan-8 C12 0.020 +RLB plan-8 C13 0.020 +RLB plan-8 C14 0.020 +RLB plan-8 C15 0.020 +RLB plan-8 C2 0.020 +RLB plan-8 C3 0.020 +RLB plan-8 H18 0.020 +RLB plan-8 H19 0.020 +RLB plan-8 H20 0.020 +RLB plan-8 N1 0.020 +RLB plan-9 C16 0.020 +RLB plan-9 C17 0.020 +RLB plan-9 C18 0.020 +RLB plan-9 C2 0.020 +RLB plan-9 C3 0.020 +RLB plan-9 C4 0.020 +RLB plan-9 C5 0.020 +RLB plan-9 H24 0.020 +RLB plan-9 H25 0.020 +RLB plan-9 H26 0.020 +RLB plan-9 N2 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RLB ring-1 N7 YES +RLB ring-1 C29 YES +RLB ring-1 C30 YES +RLB ring-1 C31 YES +RLB ring-1 C32 YES +RLB ring-1 C33 YES +RLB ring-2 C34 YES +RLB ring-2 N8 YES +RLB ring-2 C38 YES +RLB ring-2 C37 YES +RLB ring-2 C36 YES +RLB ring-2 C35 YES +RLB ring-3 N6 YES +RLB ring-3 C28 YES +RLB ring-3 C27 YES +RLB ring-3 C26 YES +RLB ring-3 C25 YES +RLB ring-3 C24 YES +RLB ring-4 C23 YES +RLB ring-4 N5 YES +RLB ring-4 C19 YES +RLB ring-4 C20 YES +RLB ring-4 C21 YES +RLB ring-4 C22 YES +RLB ring-5 C10 YES +RLB ring-5 C11 YES +RLB ring-5 C9 YES +RLB ring-5 C8 YES +RLB ring-5 C7 YES +RLB ring-5 C6 YES +RLB ring-6 C11 YES +RLB ring-6 N4 YES +RLB ring-6 C12 YES +RLB ring-6 C6 YES +RLB ring-6 N3 YES +RLB ring-6 C5 YES +RLB ring-7 C12 YES +RLB ring-7 C1 YES +RLB ring-7 C2 YES +RLB ring-7 C3 YES +RLB ring-7 C5 YES +RLB ring-7 C4 YES +RLB ring-8 C1 YES +RLB ring-8 C13 YES +RLB ring-8 C14 YES +RLB ring-8 C15 YES +RLB ring-8 N1 YES +RLB ring-8 C2 YES +RLB ring-9 C3 YES +RLB ring-9 C4 YES +RLB ring-9 C18 YES +RLB ring-9 C17 YES +RLB ring-9 C16 YES +RLB ring-9 N2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RLB acedrg 311 'dictionary generator' +RLB 'acedrg_database' 12 'data source' +RLB rdkit 2019.09.1 'Chemoinformatics tool' +RLB servalcat 0.4.93 'optimization tool' +RLB metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RMD.cif b/r/RMD.cif index 4d7c4e758a..3c5332bd2c 100644 --- a/r/RMD.cif +++ b/r/RMD.cif @@ -20,53 +20,53 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RMD RH RH RH RH 5.00 32.807 -16.870 -25.910 -RMD C2A C2A C CH2 0 26.228 -15.583 -21.760 -RMD C1A C1A C CR5 0 27.464 -16.400 -21.992 -RMD O1A O1A O O 0 27.502 -17.567 -22.401 -RMD C3A C3A C CH2 0 26.723 -14.264 -21.208 -RMD C4A C4A C CR5 0 28.219 -14.359 -21.242 -RMD O2A O2A O O 0 29.014 -13.465 -20.927 -RMD NA NA N NR5 0 28.570 -15.626 -21.681 -RMD C1B C1B C CH2 0 29.951 -16.100 -21.810 -RMD C2B C2B C CH2 0 30.479 -15.935 -23.226 -RMD C3B C3B C CR5 -1 31.962 -16.119 -23.358 -RMD C7B C7B C CR15 0 32.662 -17.291 -23.161 -RMD C6B C6B C CR15 0 34.027 -17.040 -23.396 -RMD C5B C5B C CR15 0 34.149 -15.696 -23.744 -RMD C4B C4B C CR15 0 32.858 -15.136 -23.717 -RMD C8C C8C C CH1 -1 31.683 -18.529 -27.473 -RMD C7C C7C C CH2 0 33.190 -18.791 -27.442 -RMD C6C C6C C CH2 0 34.101 -17.627 -27.866 -RMD C1C C1C C CH1 -1 31.069 -17.595 -26.599 -RMD C2C C2C C CH2 0 30.285 -16.417 -27.196 -RMD C3C C3C C CH2 0 31.188 -15.263 -27.623 -RMD C4C C4C C CH1 -1 32.677 -15.538 -27.362 -RMD C5C C5C C CH1 -1 33.407 -16.329 -28.286 -RMD H1 H1 H H 0 25.639 -16.025 -21.125 -RMD H2 H2 H H 0 25.744 -15.449 -22.594 -RMD H3 H3 H H 0 26.409 -14.131 -20.296 -RMD H4 H4 H H 0 26.414 -13.521 -21.756 -RMD H5 H5 H H 0 29.990 -17.047 -21.560 -RMD H6 H6 H H 0 30.525 -15.602 -21.190 -RMD H7 H7 H H 0 30.243 -15.039 -23.547 -RMD H8 H8 H H 0 30.029 -16.583 -23.807 -RMD H9 H9 H H 0 32.280 -18.118 -22.916 -RMD H10 H10 H H 0 34.726 -17.667 -23.341 -RMD H11 H11 H H 0 34.946 -15.248 -23.967 -RMD H12 H12 H H 0 32.632 -14.243 -23.919 -RMD H13 H13 H H 0 31.472 -18.300 -28.369 -RMD H14 H14 H H 0 33.391 -19.553 -28.027 -RMD H15 H15 H H 0 33.449 -19.063 -26.536 -RMD H16 H16 H H 0 34.658 -17.942 -28.609 -RMD H17 H17 H H 0 34.714 -17.436 -27.123 -RMD H18 H18 H H 0 30.522 -18.061 -25.980 -RMD H19 H19 H H 0 29.651 -16.082 -26.526 -RMD H20 H20 H H 0 29.755 -16.723 -27.964 -RMD H21 H21 H H 0 30.919 -14.460 -27.127 -RMD H22 H22 H H 0 31.047 -15.070 -28.577 -RMD H23 H23 H H 0 33.132 -14.717 -27.227 -RMD H24 H24 H H 0 32.841 -16.554 -29.013 +RMD RH RH RH RH 5.00 32.475 -16.855 -25.452 +RMD C2A C2A C CH2 0 26.664 -15.896 -22.093 +RMD C1A C1A C CR5 0 28.127 -16.219 -22.163 +RMD O1A O1A O O 0 28.625 -17.271 -22.579 +RMD C3A C3A C CH2 0 26.591 -14.672 -21.209 +RMD C4A C4A C CR5 0 27.996 -14.145 -21.181 +RMD O2A O2A O O 0 28.353 -13.044 -20.746 +RMD NA NA N NR5 0 28.837 -15.121 -21.696 +RMD C1B C1B C CH2 0 30.303 -15.024 -21.713 +RMD C2B C2B C CH2 0 30.905 -14.888 -23.118 +RMD C3B C3B C CR5 -1 32.029 -15.839 -23.417 +RMD C7B C7B C CR15 0 31.967 -17.231 -23.408 +RMD C6B C6B C CR15 0 33.249 -17.741 -23.740 +RMD C5B C5B C CR15 0 34.093 -16.642 -23.964 +RMD C4B C4B C CR15 0 33.323 -15.466 -23.759 +RMD C8C C8C C CH1 -1 31.682 -18.647 -26.847 +RMD C7C C7C C CH2 0 33.159 -18.778 -27.114 +RMD C6C C6C C CH2 0 33.986 -17.632 -27.724 +RMD C1C C1C C CH1 -1 30.854 -17.604 -26.796 +RMD C2C C2C C CH2 0 30.446 -16.646 -27.874 +RMD C3C C3C C CH2 0 31.389 -15.453 -27.982 +RMD C4C C4C C CH1 -1 32.569 -15.595 -27.074 +RMD C5C C5C C CH1 -1 33.725 -16.215 -27.299 +RMD H1 H1 H H 0 26.166 -16.637 -21.705 +RMD H2 H2 H H 0 26.310 -15.707 -22.980 +RMD H3 H3 H H 0 26.294 -14.907 -20.313 +RMD H4 H4 H H 0 25.982 -14.010 -21.580 +RMD H5 H5 H H 0 30.670 -15.823 -21.279 +RMD H6 H6 H H 0 30.579 -14.249 -21.178 +RMD H7 H7 H H 0 31.235 -13.971 -23.228 +RMD H8 H8 H H 0 30.198 -15.023 -23.782 +RMD H9 H9 H H 0 31.201 -17.740 -23.203 +RMD H10 H10 H H 0 33.486 -18.649 -23.808 +RMD H11 H11 H H 0 35.002 -16.678 -24.203 +RMD H12 H12 H H 0 33.630 -14.578 -23.837 +RMD H13 H13 H H 0 31.254 -19.479 -26.680 +RMD H14 H14 H H 0 33.290 -19.545 -27.706 +RMD H15 H15 H H 0 33.599 -19.027 -26.279 +RMD H16 H16 H H 0 33.876 -17.686 -28.695 +RMD H17 H17 H H 0 34.927 -17.836 -27.550 +RMD H18 H18 H H 0 30.461 -17.442 -25.947 +RMD H19 H19 H H 0 29.543 -16.324 -27.683 +RMD H20 H20 H H 0 30.417 -17.119 -28.731 +RMD H21 H21 H H 0 30.905 -14.637 -27.746 +RMD H22 H22 H H 0 31.700 -15.359 -28.906 +RMD H23 H23 H H 0 32.480 -15.184 -26.223 +RMD H24 H24 H H 0 34.502 -15.684 -27.172 loop_ _chem_comp_tree.comp_id @@ -193,15 +193,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RMD C3B RH SING n 2.15 0.2 2.15 0.2 -RMD C7B RH SING n 2.15 0.2 2.15 0.2 -RMD C6B RH SING n 2.15 0.2 2.15 0.2 -RMD C5B RH SING n 2.15 0.2 2.15 0.2 -RMD C4B RH SING n 2.15 0.2 2.15 0.2 -RMD RH C8C SING n 2.15 0.2 2.15 0.2 -RMD RH C1C SING n 2.15 0.2 2.15 0.2 -RMD RH C4C SING n 2.15 0.2 2.15 0.2 -RMD RH C5C SING n 2.15 0.2 2.15 0.2 +RMD C3B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD C7B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD C6B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD C5B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD C4B RH SINGLE n 2.15 0.2 2.15 0.2 +RMD RH C8C SINGLE n 2.15 0.2 2.15 0.2 +RMD RH C1C SINGLE n 2.15 0.2 2.15 0.2 +RMD RH C4C SINGLE n 2.15 0.2 2.15 0.2 +RMD RH C5C SINGLE n 2.15 0.2 2.15 0.2 RMD C2A C1A SINGLE n 1.500 0.0100 1.500 0.0100 RMD C2A C3A SINGLE n 1.514 0.0100 1.514 0.0100 RMD C1A O1A DOUBLE n 1.232 0.0175 1.232 0.0175 @@ -217,14 +217,14 @@ RMD C3B C4B SINGLE y 1.383 0.0200 1.383 0.0200 RMD C7B C6B DOUBLE y 1.423 0.0200 1.423 0.0200 RMD C6B C5B SINGLE y 1.411 0.0182 1.411 0.0182 RMD C5B C4B DOUBLE y 1.423 0.0200 1.423 0.0200 -RMD C8C C7C SINGLE n 1.506 0.0200 1.506 0.0200 -RMD C8C C1C SINGLE n 1.383 0.0200 1.383 0.0200 -RMD C7C C6C SINGLE n 1.509 0.0200 1.509 0.0200 -RMD C6C C5C SINGLE n 1.506 0.0200 1.506 0.0200 -RMD C1C C2C SINGLE n 1.506 0.0200 1.506 0.0200 -RMD C2C C3C SINGLE n 1.509 0.0200 1.509 0.0200 -RMD C3C C4C SINGLE n 1.506 0.0200 1.506 0.0200 -RMD C4C C5C SINGLE n 1.383 0.0200 1.383 0.0200 +RMD C8C C7C SINGLE n 1.484 0.0200 1.484 0.0200 +RMD C8C C1C SINGLE n 1.323 0.0129 1.323 0.0129 +RMD C7C C6C SINGLE n 1.519 0.0200 1.519 0.0200 +RMD C6C C5C SINGLE n 1.484 0.0200 1.484 0.0200 +RMD C1C C2C SINGLE n 1.484 0.0200 1.484 0.0200 +RMD C2C C3C SINGLE n 1.519 0.0200 1.519 0.0200 +RMD C3C C4C SINGLE n 1.484 0.0200 1.484 0.0200 +RMD C4C C5C SINGLE n 1.323 0.0129 1.323 0.0129 RMD C2A H1 SINGLE n 1.092 0.0100 0.973 0.0180 RMD C2A H2 SINGLE n 1.092 0.0100 0.973 0.0180 RMD C3A H3 SINGLE n 1.092 0.0100 0.973 0.0180 @@ -237,18 +237,18 @@ RMD C7B H9 SINGLE n 1.085 0.0150 0.943 0.0157 RMD C6B H10 SINGLE n 1.085 0.0150 0.941 0.0156 RMD C5B H11 SINGLE n 1.085 0.0150 0.941 0.0156 RMD C4B H12 SINGLE n 1.085 0.0150 0.943 0.0157 -RMD C8C H13 SINGLE n 1.092 0.0100 0.945 0.0129 -RMD C7C H14 SINGLE n 1.092 0.0100 0.981 0.0171 -RMD C7C H15 SINGLE n 1.092 0.0100 0.981 0.0171 -RMD C6C H16 SINGLE n 1.092 0.0100 0.981 0.0171 -RMD C6C H17 SINGLE n 1.092 0.0100 0.981 0.0171 -RMD C1C H18 SINGLE n 1.092 0.0100 0.945 0.0129 -RMD C2C H19 SINGLE n 1.092 0.0100 0.981 0.0171 -RMD C2C H20 SINGLE n 1.092 0.0100 0.981 0.0171 -RMD C3C H21 SINGLE n 1.092 0.0100 0.981 0.0171 -RMD C3C H22 SINGLE n 1.092 0.0100 0.981 0.0171 -RMD C4C H23 SINGLE n 1.092 0.0100 0.945 0.0129 -RMD C5C H24 SINGLE n 1.092 0.0100 0.945 0.0129 +RMD C8C H13 SINGLE n 1.092 0.0100 0.950 0.0200 +RMD C7C H14 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C7C H15 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C6C H16 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C6C H17 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C1C H18 SINGLE n 1.092 0.0100 0.950 0.0200 +RMD C2C H19 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C2C H20 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C3C H21 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C3C H22 SINGLE n 1.092 0.0100 0.978 0.0196 +RMD C4C H23 SINGLE n 1.092 0.0100 0.950 0.0200 +RMD C5C H24 SINGLE n 1.092 0.0100 0.950 0.0200 loop_ _chem_comp_angle.comp_id @@ -257,33 +257,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RMD RH C3B C2B 109.47 5.0 -RMD RH C3B C7B 109.47 5.0 -RMD RH C3B C4B 109.47 5.0 -RMD RH C7B C3B 109.47 5.0 -RMD RH C7B C6B 109.47 5.0 -RMD RH C7B H9 109.47 5.0 -RMD RH C6B C7B 109.47 5.0 -RMD RH C6B C5B 109.47 5.0 -RMD RH C6B H10 109.47 5.0 -RMD RH C5B C6B 109.47 5.0 -RMD RH C5B C4B 109.47 5.0 -RMD RH C5B H11 109.47 5.0 -RMD RH C4B C3B 109.47 5.0 -RMD RH C4B C5B 109.47 5.0 -RMD RH C4B H12 109.47 5.0 -RMD RH C8C C7C 109.47 5.0 -RMD RH C8C C1C 109.47 5.0 -RMD RH C8C H13 109.47 5.0 -RMD RH C1C C8C 109.47 5.0 -RMD RH C1C C2C 109.47 5.0 -RMD RH C1C H18 109.47 5.0 -RMD RH C4C C3C 109.47 5.0 -RMD RH C4C C5C 109.47 5.0 -RMD RH C4C H23 109.47 5.0 -RMD RH C5C C6C 109.47 5.0 -RMD RH C5C C4C 109.47 5.0 -RMD RH C5C H24 109.47 5.0 RMD C1A C2A C3A 105.304 1.50 RMD C1A C2A H1 110.633 1.50 RMD C1A C2A H2 110.633 1.50 @@ -332,42 +305,42 @@ RMD C4B C5B H11 126.008 2.30 RMD C3B C4B C5B 108.227 1.50 RMD C3B C4B H12 125.345 2.86 RMD C5B C4B H12 126.428 2.30 -RMD C7C C8C C1C 109.471 3.00 -RMD C7C C8C H13 109.471 3.00 -RMD C1C C8C H13 109.471 3.00 -RMD C8C C7C C6C 111.339 3.00 -RMD C8C C7C H14 109.211 1.50 -RMD C8C C7C H15 109.211 1.50 +RMD C7C C8C C1C 125.838 3.00 +RMD C7C C8C H13 116.987 3.00 +RMD C1C C8C H13 117.175 3.00 +RMD C8C C7C C6C 114.221 3.00 +RMD C8C C7C H14 108.809 1.50 +RMD C8C C7C H15 108.809 1.50 RMD C6C C7C H14 109.200 3.00 RMD C6C C7C H15 109.200 3.00 RMD H14 C7C H15 107.682 2.95 -RMD C7C C6C C5C 111.339 3.00 +RMD C7C C6C C5C 114.221 3.00 RMD C7C C6C H16 109.200 3.00 RMD C7C C6C H17 109.200 3.00 -RMD C5C C6C H16 109.211 1.50 -RMD C5C C6C H17 109.211 1.50 +RMD C5C C6C H16 108.809 1.50 +RMD C5C C6C H17 108.809 1.50 RMD H16 C6C H17 107.682 2.95 -RMD C8C C1C C2C 109.471 3.00 -RMD C8C C1C H18 109.471 3.00 -RMD C2C C1C H18 109.471 3.00 -RMD C1C C2C C3C 111.339 3.00 -RMD C1C C2C H19 109.211 1.50 -RMD C1C C2C H20 109.211 1.50 +RMD C8C C1C C2C 125.838 3.00 +RMD C8C C1C H18 117.175 3.00 +RMD C2C C1C H18 116.987 3.00 +RMD C1C C2C C3C 114.221 3.00 +RMD C1C C2C H19 108.809 1.50 +RMD C1C C2C H20 108.809 1.50 RMD C3C C2C H19 109.200 3.00 RMD C3C C2C H20 109.200 3.00 RMD H19 C2C H20 107.682 2.95 -RMD C2C C3C C4C 111.339 3.00 +RMD C2C C3C C4C 114.221 3.00 RMD C2C C3C H21 109.200 3.00 RMD C2C C3C H22 109.200 3.00 -RMD C4C C3C H21 109.211 1.50 -RMD C4C C3C H22 109.211 1.50 +RMD C4C C3C H21 108.809 1.50 +RMD C4C C3C H22 108.809 1.50 RMD H21 C3C H22 107.682 2.95 -RMD C3C C4C C5C 109.471 3.00 -RMD C3C C4C H23 109.471 3.00 -RMD C5C C4C H23 109.471 3.00 -RMD C6C C5C C4C 109.471 3.00 -RMD C6C C5C H24 109.471 3.00 -RMD C4C C5C H24 109.471 3.00 +RMD C3C C4C C5C 125.838 3.00 +RMD C3C C4C H23 116.987 3.00 +RMD C5C C4C H23 117.175 3.00 +RMD C6C C5C C4C 125.838 3.00 +RMD C6C C5C H24 116.987 3.00 +RMD C4C C5C H24 117.175 3.00 loop_ _chem_comp_tor.comp_id @@ -379,27 +352,27 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RMD sp2_sp3_1 O1A C1A C2A C3A 180.000 20.0 6 -RMD sp3_sp3_1 C1A C2A C3A C4A 180.000 10.0 3 -RMD const_0 C5B C6B C7B C3B 0.000 0.0 1 -RMD const_1 C4B C5B C6B C7B 0.000 0.0 1 -RMD const_2 C3B C4B C5B C6B 0.000 0.0 1 -RMD sp3_sp3_2 C6C C7C C8C C1C -60.000 10.0 3 -RMD sp3_sp3_3 C2C C1C C8C C7C 180.000 10.0 3 -RMD sp3_sp3_4 C5C C6C C7C C8C 180.000 10.0 3 -RMD sp3_sp3_5 C4C C5C C6C C7C 60.000 10.0 3 -RMD sp3_sp3_6 C8C C1C C2C C3C 60.000 10.0 3 -RMD sp3_sp3_7 C1C C2C C3C C4C 180.000 10.0 3 -RMD sp3_sp3_8 C2C C3C C4C C5C -60.000 10.0 3 -RMD sp2_sp2_1 O1A C1A NA C1B 0.000 5.0 1 -RMD sp3_sp3_9 C3C C4C C5C C6C 180.000 10.0 3 -RMD sp2_sp3_2 O2A C4A C3A C2A 180.000 20.0 6 -RMD sp2_sp2_2 O2A C4A NA C1B 0.000 5.0 1 -RMD sp2_sp3_3 C1A NA C1B C2B -90.000 20.0 6 -RMD sp3_sp3_10 NA C1B C2B C3B 180.000 10.0 3 -RMD sp2_sp3_4 C7B C3B C2B C1B -90.000 20.0 6 -RMD const_3 C2B C3B C7B C6B 180.000 0.0 1 -RMD const_4 C2B C3B C4B C5B 180.000 0.0 1 +RMD sp2_sp3_1 O1A C1A C2A C3A 180.000 20.0 6 +RMD sp3_sp3_1 C1A C2A C3A C4A 180.000 10.0 3 +RMD const_0 C5B C6B C7B C3B 0.000 0.0 1 +RMD const_1 C4B C5B C6B C7B 0.000 0.0 1 +RMD const_2 C3B C4B C5B C6B 0.000 0.0 1 +RMD sp2_sp3_2 C6C C7C C8C C1C 180.000 20.0 3 +RMD sp2_sp2_1 C2C C1C C8C C7C 180.000 5.0 3 +RMD sp3_sp3_2 C5C C6C C7C C8C 180.000 10.0 3 +RMD sp2_sp3_3 C4C C5C C6C C7C 180.000 20.0 3 +RMD sp2_sp3_4 C8C C1C C2C C3C 180.000 20.0 3 +RMD sp3_sp3_3 C1C C2C C3C C4C 180.000 10.0 3 +RMD sp2_sp3_5 C2C C3C C4C C5C 180.000 20.0 3 +RMD sp2_sp2_2 O1A C1A NA C1B 0.000 5.0 1 +RMD sp2_sp2_3 C3C C4C C5C C6C 180.000 5.0 3 +RMD sp2_sp3_6 O2A C4A C3A C2A 180.000 20.0 6 +RMD sp2_sp2_4 O2A C4A NA C1B 0.000 5.0 1 +RMD sp2_sp3_7 C1A NA C1B C2B -90.000 20.0 6 +RMD sp3_sp3_4 NA C1B C2B C3B 180.000 10.0 3 +RMD sp2_sp3_8 C7B C3B C2B C1B -90.000 20.0 6 +RMD const_3 C2B C3B C7B C6B 180.000 0.0 1 +RMD const_4 C2B C3B C4B C5B 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -409,10 +382,10 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RMD chir_1 C8C C7C C1C H13 both -RMD chir_2 C1C C2C C8C H18 both -RMD chir_3 C4C C3C C5C H23 both -RMD chir_4 C5C C6C C4C H24 both +RMD chir_1 C8C C7C C1C H13 positive +RMD chir_2 C1C C2C C8C H18 positive +RMD chir_3 C4C C3C C5C H23 negative +RMD chir_4 C5C C6C C4C H24 negative loop_ _chem_comp_plane_atom.comp_id @@ -441,6 +414,22 @@ RMD plan-4 C1A 0.020 RMD plan-4 C1B 0.020 RMD plan-4 C4A 0.020 RMD plan-4 NA 0.020 +RMD plan-5 C1C 0.020 +RMD plan-5 C7C 0.020 +RMD plan-5 C8C 0.020 +RMD plan-5 H13 0.020 +RMD plan-6 C1C 0.020 +RMD plan-6 C2C 0.020 +RMD plan-6 C8C 0.020 +RMD plan-6 H18 0.020 +RMD plan-7 C3C 0.020 +RMD plan-7 C4C 0.020 +RMD plan-7 C5C 0.020 +RMD plan-7 H23 0.020 +RMD plan-8 C4C 0.020 +RMD plan-8 C5C 0.020 +RMD plan-8 C6C 0.020 +RMD plan-8 H24 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -463,8 +452,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RMD acedrg 300 'dictionary generator' +RMD acedrg 311 'dictionary generator' RMD 'acedrg_database' 12 'data source' RMD rdkit 2019.09.1 'Chemoinformatics tool' -RMD servalcat 0.4.88 'optimization tool' -RMD metalCoord 0.1.47 'metal coordination analysis' +RMD servalcat 0.4.93 'optimization tool' +RMD metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RML.cif b/r/RML.cif index b95decadd0..0b6790cca2 100644 --- a/r/RML.cif +++ b/r/RML.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RML RML . NON-POLYMER 78 52 . data_comp_RML - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,85 +20,85 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RML RU RU RU RU 0.00 -0.545 -27.450 11.906 -RML C53 C53 C CH3 0 8.282 -23.634 17.823 -RML C17 C17 C CR6 0 7.536 -24.585 16.912 -RML C18 C18 C CR6 0 8.159 -25.770 16.377 -RML C52 C52 C CH3 0 9.591 -26.136 16.703 -RML C14 C14 C CR16 0 7.429 -26.600 15.557 -RML C16 C16 C CR16 0 6.229 -24.307 16.583 -RML C15 C15 C CR66 0 5.472 -25.150 15.738 -RML N3 N3 N NRD6 0 4.189 -24.838 15.441 -RML C13 C13 C CR66 0 6.086 -26.323 15.212 -RML N4 N4 N NRD6 0 5.407 -27.165 14.398 -RML C7 C7 C CR66 0 4.147 -26.848 14.113 -RML C6 C6 C CR66 0 3.531 -25.673 14.639 -RML C5 C5 C CR66 0 2.143 -25.365 14.298 -RML C4 C4 C CR16 0 1.503 -24.222 14.794 -RML C3 C3 C CR16 0 0.203 -23.978 14.445 -RML C2 C2 C CR16 0 -0.448 -24.885 13.599 -RML C8 C8 C CR66 0 3.385 -27.736 13.236 -RML C10 C10 C CR66 0 2.035 -27.437 12.904 -RML C1 C1 C CR66 0 1.402 -26.228 13.445 -RML N2 N2 N NRD6 0 0.115 -25.978 13.106 -RML N1 N1 N NRD6 0 1.296 -28.233 12.095 -RML C12 C12 C CR16 0 1.876 -29.322 11.612 -RML C11 C11 C CR16 0 3.198 -29.697 11.884 -RML C9 C9 C CR16 0 3.952 -28.898 12.699 -RML N8 N8 N NRD6 0 -1.141 -28.944 10.658 -RML C28 C28 C CR16 0 -1.695 -30.144 10.768 -RML C27 C27 C CR16 0 -1.961 -30.944 9.654 -RML N7 N7 N NRD6 0 -1.680 -30.559 8.432 -RML C26 C26 C CR66 0 -0.833 -28.506 9.410 -RML C25 C25 C CR66 0 -1.106 -29.325 8.272 -RML C24 C24 C CR16 0 -0.777 -28.852 6.965 -RML C23 C23 C CR16 0 -0.213 -27.645 6.780 -RML C22 C22 C CR66 0 0.080 -26.787 7.883 -RML N6 N6 N NRD6 0 0.655 -25.562 7.667 -RML C19 C19 C CR66 0 -0.228 -27.211 9.211 -RML N5 N5 N NRD6 0 0.046 -26.404 10.268 -RML C20 C20 C CR16 0 0.602 -25.228 10.015 -RML C21 C21 C CR16 0 0.903 -24.813 8.715 -RML N12 N12 N NRD6 0 -2.404 -26.633 11.788 -RML C38 C38 C CR16 0 -3.040 -25.767 11.011 -RML C37 C37 C CR16 0 -4.400 -25.488 11.167 -RML N11 N11 N NRD6 0 -5.131 -26.066 12.090 -RML C36 C36 C CR66 0 -3.124 -27.254 12.757 -RML C29 C29 C CR66 0 -2.500 -28.209 13.641 -RML N9 N9 N NRD6 0 -1.181 -28.506 13.520 -RML C30 C30 C CR16 0 -0.671 -29.392 14.365 -RML C31 C31 C CR16 0 -1.446 -30.010 15.350 -RML C35 C35 C CR66 0 -4.514 -26.969 12.916 -RML C34 C34 C CR16 0 -5.260 -27.629 13.940 -RML C33 C33 C CR16 0 -4.678 -28.520 14.763 -RML C32 C32 C CR66 0 -3.291 -28.841 14.648 -RML N10 N10 N NRD6 0 -2.723 -29.752 15.500 -RML H1 H1 H H 0 7.724 -22.866 18.037 -RML H2 H2 H H 0 9.087 -23.316 17.381 -RML H3 H3 H H 0 8.521 -24.088 18.648 -RML H4 H4 H H 0 10.184 -25.409 16.449 -RML H5 H5 H H 0 9.853 -26.937 16.217 -RML H6 H6 H H 0 9.676 -26.307 17.656 -RML H7 H7 H H 0 7.834 -27.379 15.206 -RML H8 H8 H H 0 5.818 -23.529 16.930 -RML H9 H9 H H 0 1.957 -23.623 15.361 -RML H10 H10 H H 0 -0.247 -23.217 14.765 -RML H11 H11 H H 0 -1.342 -24.707 13.366 -RML H12 H12 H H 0 1.367 -29.879 11.050 -RML H13 H13 H H 0 3.557 -30.483 11.512 -RML H14 H14 H H 0 4.843 -29.135 12.893 -RML H15 H15 H H 0 -1.918 -30.469 11.633 -RML H16 H16 H H 0 -2.360 -31.798 9.785 -RML H17 H17 H H 0 -0.959 -29.398 6.217 -RML H18 H18 H H 0 -0.007 -27.359 5.905 -RML H19 H19 H H 0 0.801 -24.648 10.742 -RML H20 H20 H H 0 1.302 -23.960 8.584 -RML H21 H21 H H 0 -2.553 -25.321 10.326 -RML H22 H22 H H 0 -4.811 -24.859 10.584 -RML H23 H23 H H 0 0.251 -29.614 14.297 -RML H24 H24 H H 0 -1.035 -30.640 15.932 -RML H25 H25 H H 0 -6.177 -27.437 14.039 -RML H26 H26 H H 0 -5.195 -28.940 15.430 +RML RU RU RU RU 0.00 -0.544 -27.453 11.914 +RML C53 C53 C CH3 0 8.287 -23.620 17.882 +RML C17 C17 C CR6 0 7.543 -24.573 16.973 +RML C18 C18 C CR6 0 8.164 -25.765 16.449 +RML C52 C52 C CH3 0 9.592 -26.135 16.788 +RML C14 C14 C CR16 0 7.436 -26.596 15.630 +RML C16 C16 C CR16 0 6.239 -24.292 16.633 +RML C15 C15 C CR66 0 5.484 -25.136 15.788 +RML N3 N3 N NRD6 0 4.204 -24.820 15.480 +RML C13 C13 C CR66 0 6.097 -26.316 15.274 +RML N4 N4 N NRD6 0 5.420 -27.160 14.461 +RML C7 C7 C CR66 0 4.163 -26.839 14.165 +RML C6 C6 C CR66 0 3.549 -25.657 14.680 +RML C5 C5 C CR66 0 2.164 -25.348 14.326 +RML C4 C4 C CR16 0 1.514 -24.202 14.804 +RML C3 C3 C CR16 0 0.217 -23.966 14.438 +RML C2 C2 C CR16 0 -0.424 -24.882 13.593 +RML C8 C8 C CR66 0 3.404 -27.730 13.288 +RML C10 C10 C CR66 0 2.063 -27.423 12.950 +RML C1 C1 C CR66 0 1.434 -26.215 13.476 +RML N2 N2 N NRD6 1 0.150 -25.978 13.119 +RML N1 N1 N NRD6 1 1.316 -28.211 12.142 +RML C12 C12 C CR16 0 1.883 -29.309 11.663 +RML C11 C11 C CR16 0 3.200 -29.694 11.942 +RML C9 C9 C CR16 0 3.961 -28.900 12.757 +RML N8 N8 N NRD6 1 -1.123 -28.934 10.606 +RML C28 C28 C CR16 0 -1.677 -30.131 10.735 +RML C27 C27 C CR16 0 -1.948 -30.940 9.625 +RML N7 N7 N NRD6 0 -1.672 -30.564 8.397 +RML C26 C26 C CR66 0 -0.824 -28.512 9.352 +RML C25 C25 C CR66 0 -1.099 -29.332 8.224 +RML C24 C24 C CR16 0 -0.771 -28.857 6.916 +RML C23 C23 C CR16 0 -0.207 -27.648 6.733 +RML C22 C22 C CR66 0 0.086 -26.792 7.839 +RML N6 N6 N NRD6 0 0.660 -25.564 7.639 +RML C19 C19 C CR66 0 -0.223 -27.225 9.157 +RML N5 N5 N NRD6 1 0.043 -26.436 10.227 +RML C20 C20 C CR16 0 0.598 -25.255 9.995 +RML C21 C21 C CR16 0 0.903 -24.827 8.698 +RML N12 N12 N NRD6 1 -2.450 -26.673 11.829 +RML C38 C38 C CR16 0 -3.072 -25.809 11.040 +RML C37 C37 C CR16 0 -4.434 -25.521 11.194 +RML N11 N11 N NRD6 0 -5.171 -26.085 12.123 +RML C36 C36 C CR66 0 -3.179 -27.275 12.801 +RML C29 C29 C CR66 0 -2.554 -28.218 13.682 +RML N9 N9 N NRD6 1 -1.237 -28.503 13.539 +RML C30 C30 C CR16 0 -0.704 -29.380 14.378 +RML C31 C31 C CR16 0 -1.464 -29.998 15.377 +RML C35 C35 C CR66 0 -4.562 -26.985 12.959 +RML C34 C34 C CR16 0 -5.302 -27.637 13.992 +RML C33 C33 C CR16 0 -4.715 -28.522 14.820 +RML C32 C32 C CR66 0 -3.328 -28.844 14.696 +RML N10 N10 N NRD6 0 -2.742 -29.747 15.545 +RML H1 H1 H H 0 7.732 -22.848 18.086 +RML H2 H2 H H 0 9.098 -23.310 17.444 +RML H3 H3 H H 0 8.517 -24.070 18.713 +RML H4 H4 H H 0 10.191 -25.413 16.533 +RML H5 H5 H H 0 9.853 -26.941 16.310 +RML H6 H6 H H 0 9.670 -26.299 17.743 +RML H7 H7 H H 0 7.839 -27.380 15.286 +RML H8 H8 H H 0 5.830 -23.509 16.972 +RML H9 H9 H H 0 1.961 -23.597 15.371 +RML H10 H10 H H 0 -0.240 -23.203 14.747 +RML H11 H11 H H 0 -1.316 -24.710 13.347 +RML H12 H12 H H 0 1.369 -29.862 11.102 +RML H13 H13 H H 0 3.554 -30.485 11.574 +RML H14 H14 H H 0 4.849 -29.144 12.956 +RML H15 H15 H H 0 -1.895 -30.448 11.604 +RML H16 H16 H H 0 -2.346 -31.792 9.764 +RML H17 H17 H H 0 -0.954 -29.402 6.168 +RML H18 H18 H H 0 -0.002 -27.360 5.859 +RML H19 H19 H H 0 0.794 -24.684 10.730 +RML H20 H20 H H 0 1.302 -23.971 8.578 +RML H21 H21 H H 0 -2.581 -25.374 10.352 +RML H22 H22 H H 0 -4.840 -24.895 10.605 +RML H23 H23 H H 0 0.219 -29.596 14.298 +RML H24 H24 H H 0 -1.041 -30.622 15.957 +RML H25 H25 H H 0 -6.219 -27.443 14.096 +RML H26 H26 H H 0 -5.227 -28.938 15.493 loop_ _chem_comp_acedrg.comp_id @@ -194,12 +193,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RML N5 RU SING n 2.07 0.06 2.07 0.06 -RML N8 RU SING n 2.07 0.06 2.07 0.06 -RML N12 RU SING n 2.07 0.06 2.07 0.06 -RML RU N1 SING n 2.07 0.06 2.07 0.06 -RML RU N2 SING n 2.07 0.06 2.07 0.06 -RML RU N9 SING n 2.07 0.06 2.07 0.06 +RML N5 RU SINGLE n 2.07 0.06 2.07 0.06 +RML N8 RU SINGLE n 2.07 0.06 2.07 0.06 +RML N12 RU SINGLE n 2.07 0.06 2.07 0.06 +RML RU N1 SINGLE n 2.07 0.06 2.07 0.06 +RML RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RML RU N9 SINGLE n 2.07 0.06 2.07 0.06 RML C24 C23 DOUBLE y 1.343 0.0100 1.343 0.0100 RML C23 C22 SINGLE y 1.427 0.0100 1.427 0.0100 RML C25 C24 SINGLE y 1.427 0.0100 1.427 0.0100 @@ -294,159 +293,171 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RML C17 C53 H1 109.566 1.50 -RML C17 C53 H2 109.566 1.50 -RML C17 C53 H3 109.566 1.50 -RML H1 C53 H2 109.334 1.91 -RML H1 C53 H3 109.334 1.91 -RML H2 C53 H3 109.334 1.91 -RML C18 C17 C16 119.373 1.50 -RML C18 C17 C53 120.604 1.50 -RML C16 C17 C53 120.023 1.50 -RML C14 C18 C52 120.023 1.50 -RML C14 C18 C17 119.373 1.50 -RML C52 C18 C17 120.604 1.50 -RML C18 C52 H4 109.566 1.50 -RML C18 C52 H5 109.566 1.50 -RML C18 C52 H6 109.566 1.50 -RML H4 C52 H5 109.334 1.91 -RML H4 C52 H6 109.334 1.91 -RML H5 C52 H6 109.334 1.91 -RML C13 C14 C18 121.666 1.50 -RML C13 C14 H7 118.960 1.63 -RML C18 C14 H7 119.374 1.50 -RML C15 C16 C17 121.666 1.50 -RML C15 C16 H8 118.960 1.63 -RML C17 C16 H8 119.374 1.50 -RML C13 C15 N3 121.385 1.50 -RML C13 C15 C16 118.961 1.50 -RML N3 C15 C16 119.654 1.50 -RML C6 N3 C15 116.796 1.50 -RML N4 C13 C14 119.645 1.50 -RML N4 C13 C15 121.394 1.50 -RML C14 C13 C15 118.961 1.50 -RML C7 N4 C13 116.796 1.50 -RML C8 C7 N4 118.567 1.50 -RML C8 C7 C6 119.623 1.50 -RML N4 C7 C6 121.811 1.50 -RML C7 C6 C5 119.623 1.50 -RML C7 C6 N3 121.811 1.50 -RML C5 C6 N3 118.567 1.50 -RML C1 C5 C4 118.239 1.50 -RML C1 C5 C6 120.424 1.50 -RML C4 C5 C6 121.337 1.50 -RML C3 C4 C5 119.240 1.50 -RML C3 C4 H9 120.391 1.50 -RML C5 C4 H9 120.369 1.50 -RML C2 C3 C4 118.678 1.50 -RML C2 C3 H10 120.472 1.50 -RML C4 C3 H10 120.850 1.50 -RML N2 C2 C3 124.071 1.50 -RML N2 C2 H11 117.760 1.50 -RML C3 C2 H11 118.169 1.50 -RML C9 C8 C10 118.239 1.50 -RML C9 C8 C7 121.337 1.50 -RML C10 C8 C7 120.424 1.50 -RML N1 C10 C8 122.586 1.50 -RML N1 C10 C1 117.460 1.50 -RML C8 C10 C1 119.954 1.50 -RML C10 C1 N2 117.460 1.50 -RML C10 C1 C5 119.954 1.50 -RML N2 C1 C5 122.586 1.50 -RML C2 N2 C1 117.185 1.50 -RML C12 N1 C10 117.185 1.50 -RML N1 C12 C11 124.071 1.50 -RML N1 C12 H12 117.760 1.50 -RML C11 C12 H12 118.169 1.50 -RML C12 C11 C9 118.678 1.50 -RML C12 C11 H13 120.472 1.50 -RML C9 C11 H13 120.850 1.50 -RML C11 C9 C8 119.240 1.50 -RML C11 C9 H14 120.391 1.50 -RML C8 C9 H14 120.369 1.50 -RML C26 N8 C28 117.711 1.50 -RML C27 C28 N8 122.153 1.50 -RML C27 C28 H15 118.996 2.52 -RML N8 C28 H15 118.851 3.00 -RML N7 C27 C28 122.209 1.50 -RML N7 C27 H16 118.759 1.50 -RML C28 C27 H16 119.032 2.52 -RML C25 N7 C27 117.496 1.50 -RML C25 C26 C19 119.877 1.50 -RML C25 C26 N8 120.215 1.50 -RML C19 C26 N8 119.908 1.50 -RML C24 C25 N7 120.160 1.50 -RML C24 C25 C26 119.625 1.50 -RML N7 C25 C26 120.215 1.50 -RML C23 C24 C25 120.498 1.50 -RML C23 C24 H17 119.806 1.50 -RML C25 C24 H17 119.696 1.50 -RML C24 C23 C22 120.498 1.50 -RML C24 C23 H18 119.806 1.50 -RML C22 C23 H18 119.696 1.50 -RML C23 C22 N6 120.160 1.50 -RML C23 C22 C19 119.625 1.50 -RML N6 C22 C19 120.215 1.50 -RML C22 N6 C21 117.496 1.50 -RML C22 C19 C26 119.877 1.50 -RML C22 C19 N5 120.215 1.50 -RML C26 C19 N5 119.908 1.50 -RML C19 N5 C20 117.711 1.50 -RML C21 C20 N5 122.153 1.50 -RML C21 C20 H19 118.996 2.52 -RML N5 C20 H19 118.851 3.00 -RML N6 C21 C20 122.209 1.50 -RML N6 C21 H20 118.759 1.50 -RML C20 C21 H20 119.032 2.52 -RML C38 N12 C36 117.711 1.50 -RML C37 C38 N12 122.153 1.50 -RML C37 C38 H21 118.996 2.52 -RML N12 C38 H21 118.851 3.00 -RML C38 C37 N11 122.209 1.50 -RML C38 C37 H22 119.032 2.52 -RML N11 C37 H22 118.759 1.50 -RML C37 N11 C35 117.496 1.50 -RML N12 C36 C35 120.215 1.50 -RML N12 C36 C29 119.908 1.50 -RML C35 C36 C29 119.877 1.50 -RML C36 C29 N9 119.908 1.50 -RML C36 C29 C32 119.877 1.50 -RML N9 C29 C32 120.215 1.50 -RML C29 N9 C30 117.711 1.50 -RML N9 C30 C31 122.153 1.50 -RML N9 C30 H23 118.851 3.00 -RML C31 C30 H23 118.996 2.52 -RML C30 C31 N10 122.209 1.50 -RML C30 C31 H24 119.032 2.52 -RML N10 C31 H24 118.759 1.50 -RML N11 C35 C36 120.215 1.50 -RML N11 C35 C34 120.160 1.50 -RML C36 C35 C34 119.625 1.50 -RML C35 C34 C33 120.498 1.50 -RML C35 C34 H25 119.696 1.50 -RML C33 C34 H25 119.806 1.50 -RML C34 C33 C32 120.498 1.50 -RML C34 C33 H26 119.806 1.50 -RML C32 C33 H26 119.696 1.50 -RML C29 C32 C33 119.625 1.50 -RML C29 C32 N10 120.215 1.50 -RML C33 C32 N10 120.160 1.50 -RML C32 N10 C31 117.496 1.50 -RML N1 RU N2 90.003 2.689 -RML N1 RU N5 90.003 2.689 -RML N1 RU N8 90.003 2.689 -RML N1 RU N12 180.0 3.121 -RML N1 RU N9 90.003 2.689 -RML N2 RU N5 90.003 2.689 -RML N2 RU N8 180.0 3.121 -RML N2 RU N12 90.003 2.689 -RML N2 RU N9 90.003 2.689 -RML N5 RU N8 90.003 2.689 -RML N5 RU N12 90.003 2.689 -RML N5 RU N9 180.0 3.121 -RML N8 RU N12 90.003 2.689 -RML N8 RU N9 90.003 2.689 -RML N12 RU N9 90.003 2.689 +RML RU N5 C19 121.1445 5.0 +RML RU N5 C20 121.1445 5.0 +RML RU N8 C26 121.1445 5.0 +RML RU N8 C28 121.1445 5.0 +RML RU N12 C38 121.1445 5.0 +RML RU N12 C36 121.1445 5.0 +RML RU N1 C12 121.4075 5.0 +RML RU N1 C10 121.4075 5.0 +RML RU N2 C2 121.4075 5.0 +RML RU N2 C1 121.4075 5.0 +RML RU N9 C29 121.1445 5.0 +RML RU N9 C30 121.1445 5.0 +RML C17 C53 H1 109.566 1.50 +RML C17 C53 H2 109.566 1.50 +RML C17 C53 H3 109.566 1.50 +RML H1 C53 H2 109.334 1.91 +RML H1 C53 H3 109.334 1.91 +RML H2 C53 H3 109.334 1.91 +RML C18 C17 C16 119.373 1.50 +RML C18 C17 C53 120.604 1.50 +RML C16 C17 C53 120.023 1.50 +RML C14 C18 C52 120.023 1.50 +RML C14 C18 C17 119.373 1.50 +RML C52 C18 C17 120.604 1.50 +RML C18 C52 H4 109.566 1.50 +RML C18 C52 H5 109.566 1.50 +RML C18 C52 H6 109.566 1.50 +RML H4 C52 H5 109.334 1.91 +RML H4 C52 H6 109.334 1.91 +RML H5 C52 H6 109.334 1.91 +RML C13 C14 C18 121.666 1.50 +RML C13 C14 H7 118.960 1.63 +RML C18 C14 H7 119.374 1.50 +RML C15 C16 C17 121.666 1.50 +RML C15 C16 H8 118.960 1.63 +RML C17 C16 H8 119.374 1.50 +RML C13 C15 N3 121.385 1.50 +RML C13 C15 C16 118.961 1.50 +RML N3 C15 C16 119.654 1.50 +RML C6 N3 C15 116.796 1.50 +RML N4 C13 C14 119.645 1.50 +RML N4 C13 C15 121.394 1.50 +RML C14 C13 C15 118.961 1.50 +RML C7 N4 C13 116.796 1.50 +RML C8 C7 N4 118.567 1.50 +RML C8 C7 C6 119.623 1.50 +RML N4 C7 C6 121.811 1.50 +RML C7 C6 C5 119.623 1.50 +RML C7 C6 N3 121.811 1.50 +RML C5 C6 N3 118.567 1.50 +RML C1 C5 C4 118.239 1.50 +RML C1 C5 C6 120.424 1.50 +RML C4 C5 C6 121.337 1.50 +RML C3 C4 C5 119.240 1.50 +RML C3 C4 H9 120.391 1.50 +RML C5 C4 H9 120.369 1.50 +RML C2 C3 C4 118.678 1.50 +RML C2 C3 H10 120.472 1.50 +RML C4 C3 H10 120.850 1.50 +RML N2 C2 C3 124.071 1.50 +RML N2 C2 H11 117.760 1.50 +RML C3 C2 H11 118.169 1.50 +RML C9 C8 C10 118.239 1.50 +RML C9 C8 C7 121.337 1.50 +RML C10 C8 C7 120.424 1.50 +RML N1 C10 C8 122.586 1.50 +RML N1 C10 C1 117.460 1.50 +RML C8 C10 C1 119.954 1.50 +RML C10 C1 N2 117.460 1.50 +RML C10 C1 C5 119.954 1.50 +RML N2 C1 C5 122.586 1.50 +RML C2 N2 C1 117.185 1.50 +RML C12 N1 C10 117.185 1.50 +RML N1 C12 C11 124.071 1.50 +RML N1 C12 H12 117.760 1.50 +RML C11 C12 H12 118.169 1.50 +RML C12 C11 C9 118.678 1.50 +RML C12 C11 H13 120.472 1.50 +RML C9 C11 H13 120.850 1.50 +RML C11 C9 C8 119.240 1.50 +RML C11 C9 H14 120.391 1.50 +RML C8 C9 H14 120.369 1.50 +RML C26 N8 C28 117.711 1.50 +RML C27 C28 N8 122.153 1.50 +RML C27 C28 H15 118.996 2.52 +RML N8 C28 H15 118.851 3.00 +RML N7 C27 C28 122.209 1.50 +RML N7 C27 H16 118.759 1.50 +RML C28 C27 H16 119.032 2.52 +RML C25 N7 C27 117.496 1.50 +RML C25 C26 C19 119.877 1.50 +RML C25 C26 N8 120.215 1.50 +RML C19 C26 N8 119.908 1.50 +RML C24 C25 N7 120.160 1.50 +RML C24 C25 C26 119.625 1.50 +RML N7 C25 C26 120.215 1.50 +RML C23 C24 C25 120.498 1.50 +RML C23 C24 H17 119.806 1.50 +RML C25 C24 H17 119.696 1.50 +RML C24 C23 C22 120.498 1.50 +RML C24 C23 H18 119.806 1.50 +RML C22 C23 H18 119.696 1.50 +RML C23 C22 N6 120.160 1.50 +RML C23 C22 C19 119.625 1.50 +RML N6 C22 C19 120.215 1.50 +RML C22 N6 C21 117.496 1.50 +RML C22 C19 C26 119.877 1.50 +RML C22 C19 N5 120.215 1.50 +RML C26 C19 N5 119.908 1.50 +RML C19 N5 C20 117.711 1.50 +RML C21 C20 N5 122.153 1.50 +RML C21 C20 H19 118.996 2.52 +RML N5 C20 H19 118.851 3.00 +RML N6 C21 C20 122.209 1.50 +RML N6 C21 H20 118.759 1.50 +RML C20 C21 H20 119.032 2.52 +RML C38 N12 C36 117.711 1.50 +RML C37 C38 N12 122.153 1.50 +RML C37 C38 H21 118.996 2.52 +RML N12 C38 H21 118.851 3.00 +RML C38 C37 N11 122.209 1.50 +RML C38 C37 H22 119.032 2.52 +RML N11 C37 H22 118.759 1.50 +RML C37 N11 C35 117.496 1.50 +RML N12 C36 C35 120.215 1.50 +RML N12 C36 C29 119.908 1.50 +RML C35 C36 C29 119.877 1.50 +RML C36 C29 N9 119.908 1.50 +RML C36 C29 C32 119.877 1.50 +RML N9 C29 C32 120.215 1.50 +RML C29 N9 C30 117.711 1.50 +RML N9 C30 C31 122.153 1.50 +RML N9 C30 H23 118.851 3.00 +RML C31 C30 H23 118.996 2.52 +RML C30 C31 N10 122.209 1.50 +RML C30 C31 H24 119.032 2.52 +RML N10 C31 H24 118.759 1.50 +RML N11 C35 C36 120.215 1.50 +RML N11 C35 C34 120.160 1.50 +RML C36 C35 C34 119.625 1.50 +RML C35 C34 C33 120.498 1.50 +RML C35 C34 H25 119.696 1.50 +RML C33 C34 H25 119.806 1.50 +RML C34 C33 C32 120.498 1.50 +RML C34 C33 H26 119.806 1.50 +RML C32 C33 H26 119.696 1.50 +RML C29 C32 C33 119.625 1.50 +RML C29 C32 N10 120.215 1.50 +RML C33 C32 N10 120.160 1.50 +RML C32 N10 C31 117.496 1.50 +RML N1 RU N2 90.0 2.69 +RML N1 RU N5 90.0 2.69 +RML N1 RU N8 90.0 2.69 +RML N1 RU N12 180.0 3.12 +RML N1 RU N9 90.0 2.69 +RML N2 RU N5 90.0 2.69 +RML N2 RU N8 180.0 3.12 +RML N2 RU N12 90.0 2.69 +RML N2 RU N9 90.0 2.69 +RML N5 RU N8 90.0 2.69 +RML N5 RU N12 90.0 2.69 +RML N5 RU N9 180.0 3.12 +RML N8 RU N12 90.0 2.69 +RML N8 RU N9 90.0 2.69 +RML N12 RU N9 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -458,106 +469,96 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RML sp2_sp3_7 C18 C17 C53 H1 150.000 20.0 6 -RML const_61 C5 C6 C7 C8 0.000 0.0 1 -RML const_64 N3 C6 C7 N4 0.000 0.0 1 -RML const_17 C6 C7 C8 C10 0.000 0.0 1 -RML const_20 N4 C7 C8 C9 0.000 0.0 1 -RML const_33 C1 C5 C6 C7 0.000 0.0 1 -RML const_36 C4 C5 C6 N3 0.000 0.0 1 -RML const_175 C3 C4 C5 C1 0.000 0.0 1 -RML const_178 H9 C4 C5 C6 0.000 0.0 1 -RML const_29 C10 C1 C5 C6 0.000 0.0 1 -RML const_32 N2 C1 C5 C4 0.000 0.0 1 -RML const_107 C2 C3 C4 C5 0.000 0.0 1 -RML const_110 H10 C3 C4 H9 0.000 0.0 1 -RML const_103 N2 C2 C3 C4 0.000 0.0 1 -RML const_106 H11 C2 C3 H10 0.000 0.0 1 -RML const_101 C3 C2 N2 C1 0.000 0.0 1 -RML const_21 N1 C10 C8 C9 0.000 0.0 1 -RML const_24 C1 C10 C8 C7 0.000 0.0 1 -RML const_sp2_sp2_1 C10 C8 C9 C11 0.000 0.0 1 -RML const_sp2_sp2_4 C7 C8 C9 H14 0.000 0.0 1 -RML const_25 C5 C1 C10 C8 0.000 0.0 1 -RML const_28 N2 C1 C10 N1 0.000 0.0 1 -RML const_15 C8 C10 N1 C12 0.000 0.0 1 -RML const_99 C5 C1 N2 C2 0.000 0.0 1 -RML const_37 C16 C17 C18 C14 0.000 0.0 1 -RML const_40 C53 C17 C18 C52 0.000 0.0 1 -RML const_181 C15 C16 C17 C18 0.000 0.0 1 -RML const_184 H8 C16 C17 C53 0.000 0.0 1 -RML const_13 C11 C12 N1 C10 0.000 0.0 1 -RML const_sp2_sp2_9 C9 C11 C12 N1 0.000 0.0 1 -RML const_12 H13 C11 C12 H12 0.000 0.0 1 -RML const_sp2_sp2_5 C12 C11 C9 C8 0.000 0.0 1 -RML const_sp2_sp2_8 H13 C11 C9 H14 0.000 0.0 1 -RML const_167 C27 C28 N8 C26 0.000 0.0 1 -RML const_111 C25 C26 N8 C28 0.000 0.0 1 -RML const_117 N7 C27 C28 N8 0.000 0.0 1 -RML const_120 H16 C27 C28 H15 0.000 0.0 1 -RML const_115 C28 C27 N7 C25 0.000 0.0 1 -RML const_113 C26 C25 N7 C27 0.000 0.0 1 -RML const_79 C24 C25 C26 C19 0.000 0.0 1 -RML const_82 N7 C25 C26 N8 0.000 0.0 1 -RML const_163 C22 C19 C26 C25 0.000 0.0 1 -RML const_166 N5 C19 C26 N8 0.000 0.0 1 -RML const_83 C23 C24 C25 C26 0.000 0.0 1 -RML const_86 H17 C24 C25 N7 0.000 0.0 1 -RML sp2_sp3_1 C14 C18 C52 H4 150.000 20.0 6 -RML const_41 C13 C14 C18 C17 0.000 0.0 1 -RML const_44 H7 C14 C18 C52 0.000 0.0 1 -RML const_87 C22 C23 C24 C25 0.000 0.0 1 -RML const_90 H18 C23 C24 H17 0.000 0.0 1 -RML const_91 C19 C22 C23 C24 0.000 0.0 1 -RML const_94 N6 C22 C23 H18 0.000 0.0 1 -RML const_67 C19 C22 N6 C21 0.000 0.0 1 -RML const_95 C26 C19 C22 C23 0.000 0.0 1 -RML const_98 N5 C19 C22 N6 0.000 0.0 1 -RML const_69 C20 C21 N6 C22 0.000 0.0 1 -RML const_77 C22 C19 N5 C20 0.000 0.0 1 -RML const_75 C21 C20 N5 C19 0.000 0.0 1 -RML const_71 N5 C20 C21 N6 0.000 0.0 1 -RML const_74 H19 C20 C21 H20 0.000 0.0 1 -RML const_153 C37 C38 N12 C36 0.000 0.0 1 -RML const_169 C35 C36 N12 C38 0.000 0.0 1 -RML const_155 N11 C37 C38 N12 0.000 0.0 1 -RML const_158 H22 C37 C38 H21 0.000 0.0 1 -RML const_159 C38 C37 N11 C35 0.000 0.0 1 -RML const_161 C36 C35 N11 C37 0.000 0.0 1 -RML const_171 C32 C29 C36 C35 0.000 0.0 1 -RML const_174 N9 C29 C36 N12 0.000 0.0 1 -RML const_133 N11 C35 C36 N12 0.000 0.0 1 -RML const_136 C34 C35 C36 C29 0.000 0.0 1 -RML const_121 C32 C29 N9 C30 0.000 0.0 1 -RML const_149 C36 C29 C32 C33 0.000 0.0 1 -RML const_152 N9 C29 C32 N10 0.000 0.0 1 -RML const_123 C31 C30 N9 C29 0.000 0.0 1 -RML const_125 N9 C30 C31 N10 0.000 0.0 1 -RML const_128 H23 C30 C31 H24 0.000 0.0 1 -RML const_129 C30 C31 N10 C32 0.000 0.0 1 -RML const_137 C33 C34 C35 C36 0.000 0.0 1 -RML const_140 H25 C34 C35 N11 0.000 0.0 1 -RML const_141 C32 C33 C34 C35 0.000 0.0 1 -RML const_144 H26 C33 C34 H25 0.000 0.0 1 -RML const_145 C29 C32 C33 C34 0.000 0.0 1 -RML const_148 N10 C32 C33 H26 0.000 0.0 1 -RML const_45 C15 C13 C14 C18 0.000 0.0 1 -RML const_48 N4 C13 C14 H7 0.000 0.0 1 -RML const_131 C29 C32 N10 C31 0.000 0.0 1 -RML const_53 C13 C15 C16 C17 0.000 0.0 1 -RML const_56 N3 C15 C16 H8 0.000 0.0 1 -RML const_179 C13 C15 N3 C6 0.000 0.0 1 -RML const_49 N4 C13 C15 N3 0.000 0.0 1 -RML const_52 C14 C13 C15 C16 0.000 0.0 1 -RML const_65 C7 C6 N3 C15 0.000 0.0 1 -RML const_57 C15 C13 N4 C7 0.000 0.0 1 -RML const_59 C6 C7 N4 C13 0.000 0.0 1 +RML sp2_sp3_1 C18 C17 C53 H1 150.000 20.0 6 +RML const_0 C5 C6 C7 C8 0.000 0.0 1 +RML const_1 N4 C7 C8 C9 0.000 0.0 1 +RML const_2 C1 C5 C6 C7 0.000 0.0 1 +RML const_3 C3 C4 C5 C1 0.000 0.0 1 +RML const_4 C10 C1 C5 C4 180.000 0.0 1 +RML const_5 C2 C3 C4 C5 0.000 0.0 1 +RML const_6 N2 C2 C3 C4 0.000 0.0 1 +RML const_7 C3 C2 N2 C1 0.000 0.0 1 +RML const_8 N1 C10 C8 C9 0.000 0.0 1 +RML const_9 C10 C8 C9 C11 0.000 0.0 1 +RML const_10 N2 C1 C10 N1 0.000 0.0 1 +RML const_11 C8 C10 N1 C12 0.000 0.0 1 +RML const_12 C10 C1 N2 C2 180.000 0.0 1 +RML const_13 C53 C17 C18 C52 0.000 0.0 1 +RML const_14 C15 C16 C17 C53 180.000 0.0 1 +RML const_15 C11 C12 N1 C10 0.000 0.0 1 +RML const_16 C9 C11 C12 N1 0.000 0.0 1 +RML const_17 C12 C11 C9 C8 0.000 0.0 1 +RML const_18 C27 C28 N8 C26 0.000 0.0 1 +RML const_19 C25 C26 N8 C28 0.000 0.0 1 +RML const_20 N7 C27 C28 N8 0.000 0.0 1 +RML const_21 C28 C27 N7 C25 0.000 0.0 1 +RML const_22 C24 C25 N7 C27 180.000 0.0 1 +RML const_23 C24 C25 C26 C19 0.000 0.0 1 +RML const_24 C22 C19 C26 C25 0.000 0.0 1 +RML const_25 C23 C24 C25 N7 180.000 0.0 1 +RML sp2_sp3_2 C14 C18 C52 H4 150.000 20.0 6 +RML const_26 C13 C14 C18 C52 180.000 0.0 1 +RML const_27 C22 C23 C24 C25 0.000 0.0 1 +RML const_28 N6 C22 C23 C24 180.000 0.0 1 +RML const_29 C23 C22 N6 C21 180.000 0.0 1 +RML const_30 C26 C19 C22 C23 0.000 0.0 1 +RML const_31 C20 C21 N6 C22 0.000 0.0 1 +RML const_32 C22 C19 N5 C20 0.000 0.0 1 +RML const_33 C21 C20 N5 C19 0.000 0.0 1 +RML const_34 N5 C20 C21 N6 0.000 0.0 1 +RML const_35 C37 C38 N12 C36 0.000 0.0 1 +RML const_36 C35 C36 N12 C38 0.000 0.0 1 +RML const_37 N11 C37 C38 N12 0.000 0.0 1 +RML const_38 C38 C37 N11 C35 0.000 0.0 1 +RML const_39 C36 C35 N11 C37 0.000 0.0 1 +RML const_40 N9 C29 C36 N12 0.000 0.0 1 +RML const_41 N11 C35 C36 N12 0.000 0.0 1 +RML const_42 C36 C29 N9 C30 180.000 0.0 1 +RML const_43 C36 C29 C32 C33 0.000 0.0 1 +RML const_44 C31 C30 N9 C29 0.000 0.0 1 +RML const_45 N9 C30 C31 N10 0.000 0.0 1 +RML const_46 C30 C31 N10 C32 0.000 0.0 1 +RML const_47 C33 C34 C35 N11 180.000 0.0 1 +RML const_48 C32 C33 C34 C35 0.000 0.0 1 +RML const_49 C29 C32 C33 C34 0.000 0.0 1 +RML const_50 N4 C13 C14 C18 180.000 0.0 1 +RML const_51 C29 C32 N10 C31 0.000 0.0 1 +RML const_52 C13 C15 C16 C17 0.000 0.0 1 +RML const_53 C13 C15 N3 C6 0.000 0.0 1 +RML const_54 N4 C13 C15 N3 0.000 0.0 1 +RML const_55 C7 C6 N3 C15 0.000 0.0 1 +RML const_56 C14 C13 N4 C7 180.000 0.0 1 +RML const_57 C8 C7 N4 C13 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RML plan-12 RU 0.060 +RML plan-12 N5 0.060 +RML plan-12 C19 0.060 +RML plan-12 C20 0.060 +RML plan-13 RU 0.060 +RML plan-13 N8 0.060 +RML plan-13 C26 0.060 +RML plan-13 C28 0.060 +RML plan-14 RU 0.060 +RML plan-14 N12 0.060 +RML plan-14 C38 0.060 +RML plan-14 C36 0.060 +RML plan-15 RU 0.060 +RML plan-15 N1 0.060 +RML plan-15 C12 0.060 +RML plan-15 C10 0.060 +RML plan-16 RU 0.060 +RML plan-16 N2 0.060 +RML plan-16 C2 0.060 +RML plan-16 C1 0.060 +RML plan-17 RU 0.060 +RML plan-17 N9 0.060 +RML plan-17 C29 0.060 +RML plan-17 C30 0.060 RML plan-1 C1 0.020 RML plan-1 C10 0.020 RML plan-1 C4 0.020 @@ -756,14 +757,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RML acedrg 288 "dictionary generator" -RML acedrg_database 12 "data source" -RML rdkit 2019.09.1 "Chemoinformatics tool" -RML servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RML servalcat 0.4.62 'optimization tool' +RML acedrg 311 'dictionary generator' +RML 'acedrg_database' 12 'data source' +RML rdkit 2019.09.1 'Chemoinformatics tool' +RML servalcat 0.4.93 'optimization tool' +RML metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RMO.cif b/r/RMO.cif index 63ef8fc680..edc445cd36 100644 --- a/r/RMO.cif +++ b/r/RMO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RMO RMO "[arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum" NON-POLYMER 6 5 . data_comp_RMO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,13 +20,13 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RMO MO1 MO1 MO MO 4.00 38.538 13.876 18.492 -RMO S1 S1 S S1 -1 36.147 14.317 19.923 -RMO AS1 AS1 AS AS 0 37.104 15.810 18.609 -RMO O1 O1 O OC -1 38.627 15.415 17.819 -RMO O2 O2 O O -2 39.485 14.301 19.790 -RMO O3 O3 O OH1 0 36.373 17.430 18.318 -RMO HO2 HO2 H H 0 35.498 17.343 18.333 +RMO MO1 MO1 MO MO 4.00 37.415 13.528 16.599 +RMO S1 S1 S S1 -1 35.645 14.473 17.755 +RMO AS1 AS1 AS AS 0 37.088 16.132 18.115 +RMO O1 O1 O OC -1 38.507 15.501 17.257 +RMO O2 O2 O O -1 38.100 12.245 17.912 +RMO O3 O3 O OH1 0 36.523 17.268 16.896 +RMO HO2 HO2 H H 0 37.024 17.985 16.937 loop_ _chem_comp_acedrg.comp_id @@ -50,13 +49,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RMO S1 MO1 SING n 2.37 0.1 2.37 0.1 -RMO O1 MO1 SING n 1.66 0.02 1.66 0.02 -RMO MO1 O2 DOUB n 1.66 0.02 1.66 0.02 +RMO S1 MO1 SINGLE n 2.38 0.13 2.38 0.13 +RMO O1 MO1 SINGLE n 1.96 0.23 1.96 0.23 +RMO MO1 O2 SINGLE n 1.96 0.23 1.96 0.23 RMO S1 AS1 SINGLE n 2.233 0.0200 2.233 0.0200 RMO AS1 O1 SINGLE n 1.775 0.0200 1.775 0.0200 -RMO AS1 O3 SINGLE n 1.801 0.0108 1.801 0.0108 -RMO O3 HO2 SINGLE n 0.972 0.0180 0.880 0.0200 +RMO AS1 O3 SINGLE n 1.760 0.0100 1.760 0.0100 +RMO O3 HO2 SINGLE n 0.972 0.0180 0.875 0.0200 loop_ _chem_comp_angle.comp_id @@ -67,13 +66,25 @@ _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd RMO MO1 S1 AS1 109.47 5.0 RMO MO1 O1 AS1 109.47 5.0 -RMO S1 AS1 O1 124.183 1.50 -RMO S1 AS1 O3 118.088 3.00 -RMO O1 AS1 O3 117.729 1.50 +RMO S1 AS1 O1 101.893 1.50 +RMO S1 AS1 O3 99.136 1.77 +RMO O1 AS1 O3 98.626 1.50 RMO AS1 O3 HO2 108.205 3.00 -RMO O1 MO1 O2 90.0 5.0 -RMO O1 MO1 S1 90.0 5.0 -RMO O2 MO1 S1 90.0 5.0 +RMO S1 MO1 O1 101.53 5.0 +RMO S1 MO1 O2 101.54 5.0 +RMO O1 MO1 O2 101.54 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RMO sp3_sp3_1 S1 AS1 O3 HO2 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -85,29 +96,13 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign RMO chir_1 AS1 S1 O3 O1 positive -loop_ -_chem_comp_plane_atom.comp_id -_chem_comp_plane_atom.plane_id -_chem_comp_plane_atom.atom_id -_chem_comp_plane_atom.dist_esd -RMO plan-1 AS1 0.020 -RMO plan-1 O1 0.020 -RMO plan-1 O3 0.020 -RMO plan-1 S1 0.020 - loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RMO acedrg 290 "dictionary generator" -RMO acedrg_database 12 "data source" -RMO rdkit 2019.09.1 "Chemoinformatics tool" -RMO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RMO servalcat 0.4.62 'optimization tool' +RMO acedrg 311 'dictionary generator' +RMO 'acedrg_database' 12 'data source' +RMO rdkit 2019.09.1 'Chemoinformatics tool' +RMO servalcat 0.4.93 'optimization tool' +RMO metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RPS.cif b/r/RPS.cif index 7e02799d13..f786a3d7f0 100644 --- a/r/RPS.cif +++ b/r/RPS.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RPS RPS "PHTALIMIDE-RUTHENIUM COMPLEX" NON-POLYMER 47 28 . data_comp_RPS - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,54 +20,54 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RPS RU1 RU1 RU RU 2.00 -22.196 -34.775 -4.717 -RPS O47 O47 O O 0 -24.224 -35.253 1.805 -RPS C45 C45 C CR5 0 -23.758 -35.985 0.955 -RPS C26 C26 C CR56 0 -23.094 -35.620 -0.317 -RPS N46 N46 N NR15 0 -23.750 -37.367 1.003 -RPS C27 C27 C CR5 0 -23.154 -37.929 -0.112 -RPS O28 O28 O O 0 -23.022 -39.124 -0.317 -RPS C29 C29 C CR56 0 -22.730 -36.791 -0.958 -RPS C30 C30 C CR16 0 -22.080 -36.718 -2.188 -RPS C32 C32 C CR6 -1 -21.811 -35.476 -2.753 -RPS C34 C34 C CR6 0 -22.179 -34.307 -2.091 -RPS C25 C25 C CR16 0 -22.835 -34.381 -0.860 -RPS C35 C35 C CR6 0 -21.880 -32.985 -2.711 -RPS N49 N49 N NRD6 0 -22.341 -32.786 -3.963 -RPS C40 C40 C CR16 0 -22.086 -31.606 -4.547 -RPS C39 C39 C CR16 0 -21.372 -30.597 -3.944 -RPS C38 C38 C CR16 0 -20.896 -30.802 -2.674 -RPS C37 C37 C CR16 0 -21.144 -32.007 -2.048 -RPS S2 S2 S S2 0 -24.448 -35.013 -4.495 -RPS C7 C7 C CH2 0 -24.900 -36.758 -4.723 -RPS C8 C8 C CH2 0 -23.893 -37.603 -5.441 -RPS S9 S9 S S2 0 -22.220 -36.890 -5.576 -RPS C10 C10 C CH2 0 -21.865 -36.797 -7.360 -RPS C6 C6 C CH2 0 -21.812 -35.412 -7.926 -RPS O3 O3 O O 1 -18.864 -34.449 -5.176 -RPS S5 S5 S S2 0 -22.545 -34.118 -6.881 -RPS C15 C15 C C -1 -20.259 -34.596 -4.989 -RPS C4 C4 C CH2 0 -24.330 -34.265 -7.185 -RPS C3 C3 C CH2 0 -25.167 -34.190 -5.948 -RPS H46 H46 H H 0 -24.089 -37.836 1.667 -RPS H30 H30 H H 0 -21.827 -37.510 -2.632 -RPS H25 H25 H H 0 -23.086 -33.593 -0.410 -RPS H40 H40 H H 0 -22.414 -31.464 -5.420 -RPS H39 H39 H H 0 -21.214 -29.783 -4.394 -RPS H38 H38 H H 0 -20.403 -30.130 -2.233 -RPS H37 H37 H H 0 -20.827 -32.165 -1.174 -RPS H71 H71 H H 0 -25.745 -36.800 -5.214 -RPS H72 H72 H H 0 -25.057 -37.154 -3.842 -RPS H81 H81 H H 0 -24.234 -37.784 -6.339 -RPS H82 H82 H H 0 -23.826 -38.461 -4.977 -RPS H101 H101 H H 0 -22.543 -37.307 -7.845 -RPS H102 H102 H H 0 -21.004 -37.229 -7.526 -RPS H61 H61 H H 0 -22.275 -35.413 -8.788 -RPS H62 H62 H H 0 -20.877 -35.183 -8.094 -RPS H41 H41 H H 0 -24.507 -35.118 -7.629 -RPS H42 H42 H H 0 -24.602 -33.549 -7.794 -RPS H31 H31 H H 0 -25.317 -33.248 -5.729 -RPS H32 H32 H H 0 -26.038 -34.594 -6.134 +RPS RU1 RU1 RU RU 2.00 -22.336 -34.842 -4.878 +RPS O47 O47 O O 0 -23.034 -35.502 2.301 +RPS C45 C45 C CR5 0 -23.061 -36.149 1.273 +RPS C26 C26 C CR56 0 -22.854 -35.684 -0.117 +RPS N46 N46 N NR15 0 -23.300 -37.508 1.187 +RPS C27 C27 C CR5 0 -23.268 -37.966 -0.118 +RPS O28 O28 O O 0 -23.446 -39.121 -0.468 +RPS C29 C29 C CR56 0 -22.979 -36.779 -0.954 +RPS C30 C30 C CR16 0 -22.825 -36.604 -2.326 +RPS C32 C32 C CR6 -1 -22.552 -35.336 -2.833 +RPS C34 C34 C CR6 0 -22.426 -34.236 -1.979 +RPS C25 C25 C CR16 0 -22.583 -34.422 -0.597 +RPS C35 C35 C CR6 0 -22.130 -32.907 -2.603 +RPS N49 N49 N NRD6 1 -22.028 -32.925 -3.950 +RPS C40 C40 C CR16 0 -21.762 -31.770 -4.583 +RPS C39 C39 C CR16 0 -21.588 -30.571 -3.937 +RPS C38 C38 C CR16 0 -21.690 -30.547 -2.571 +RPS C37 C37 C CR16 0 -21.962 -31.716 -1.890 +RPS S2 S2 S S2 0 -24.573 -34.465 -5.088 +RPS C7 C7 C CH2 0 -25.352 -36.104 -5.192 +RPS C8 C8 C CH2 0 -24.550 -37.128 -5.934 +RPS S9 S9 S S2 0 -22.748 -36.923 -5.787 +RPS C10 C10 C CH2 0 -22.159 -36.948 -7.504 +RPS C6 C6 C CH2 0 -22.288 -35.633 -8.200 +RPS O3 O3 O O 1 -19.216 -35.429 -4.706 +RPS S5 S5 S S2 0 -22.170 -34.199 -7.088 +RPS C15 C15 C C -1 -20.413 -35.204 -4.772 +RPS C4 C4 C CH2 0 -23.674 -33.241 -7.440 +RPS C3 C3 C CH2 0 -24.895 -33.718 -6.717 +RPS H46 H46 H H 0 -23.455 -38.024 1.884 +RPS H30 H30 H H 0 -22.908 -37.342 -2.902 +RPS H25 H25 H H 0 -22.503 -33.696 -0.003 +RPS H40 H40 H H 0 -21.692 -31.784 -5.521 +RPS H39 H39 H H 0 -21.403 -29.784 -4.422 +RPS H38 H38 H H 0 -21.575 -29.739 -2.098 +RPS H37 H37 H H 0 -22.032 -31.704 -0.953 +RPS H71 H71 H H 0 -26.221 -36.008 -5.631 +RPS H72 H72 H H 0 -25.512 -36.430 -4.284 +RPS H81 H81 H H 0 -24.797 -37.088 -6.880 +RPS H82 H82 H H 0 -24.791 -38.015 -5.601 +RPS H101 H101 H H 0 -22.667 -37.621 -7.998 +RPS H102 H102 H H 0 -21.219 -37.218 -7.507 +RPS H61 H61 H H 0 -23.150 -35.607 -8.663 +RPS H62 H62 H H 0 -21.584 -35.563 -8.875 +RPS H41 H41 H H 0 -23.846 -33.275 -8.402 +RPS H42 H42 H H 0 -23.511 -32.308 -7.199 +RPS H31 H31 H H 0 -25.500 -32.959 -6.596 +RPS H32 H32 H H 0 -25.353 -34.373 -7.281 loop_ _chem_comp_acedrg.comp_id @@ -132,12 +131,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RPS C32 RU1 SING n 1.96 0.16 1.96 0.16 -RPS N49 RU1 SING n 2.11 0.07 2.11 0.07 -RPS RU1 S2 SING n 2.31 0.06 2.31 0.06 -RPS RU1 S9 SING n 2.31 0.06 2.31 0.06 -RPS RU1 S5 SING n 2.31 0.06 2.31 0.06 -RPS RU1 C15 SING n 1.96 0.16 1.96 0.16 +RPS C32 RU1 SINGLE n 1.96 0.16 1.96 0.16 +RPS N49 RU1 SINGLE n 2.11 0.07 2.11 0.07 +RPS RU1 S2 SINGLE n 2.31 0.06 2.31 0.06 +RPS RU1 S9 SINGLE n 2.31 0.06 2.31 0.06 +RPS RU1 S5 SINGLE n 2.31 0.06 2.31 0.06 +RPS RU1 C15 SINGLE n 1.96 0.16 1.96 0.16 RPS O47 C45 DOUBLE n 1.215 0.0100 1.215 0.0100 RPS C45 C26 SINGLE n 1.480 0.0100 1.480 0.0100 RPS C45 N46 SINGLE n 1.383 0.0100 1.383 0.0100 @@ -166,7 +165,7 @@ RPS C10 C6 SINGLE n 1.494 0.0200 1.494 0.0200 RPS C6 S5 SINGLE n 1.814 0.0200 1.814 0.0200 RPS S5 C4 SINGLE n 1.814 0.0200 1.814 0.0200 RPS C4 C3 SINGLE n 1.494 0.0200 1.494 0.0200 -RPS O3 C15 TRIPLE n 1.414 0.0200 1.414 0.0200 +RPS O3 C15 TRIPLE n 1.220 0.0200 1.220 0.0200 RPS N46 H46 SINGLE n 1.013 0.0120 0.881 0.0200 RPS C30 H30 SINGLE n 1.085 0.0150 0.943 0.0200 RPS C25 H25 SINGLE n 1.085 0.0150 0.942 0.0102 @@ -194,102 +193,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RPS RU1 C15 O3 180.00 5.0 -RPS O47 C45 C26 128.657 1.50 -RPS O47 C45 N46 125.421 1.50 -RPS C26 C45 N46 105.921 1.50 -RPS C45 C26 C29 107.754 1.50 -RPS C45 C26 C25 130.265 1.84 -RPS C29 C26 C25 121.981 1.50 -RPS C45 N46 C27 112.649 1.50 -RPS C45 N46 H46 123.676 3.00 -RPS C27 N46 H46 123.676 3.00 -RPS N46 C27 O28 125.421 1.50 -RPS N46 C27 C29 105.921 1.50 -RPS O28 C27 C29 128.657 1.50 -RPS C26 C29 C27 107.754 1.50 -RPS C26 C29 C30 119.794 3.00 -RPS C27 C29 C30 132.452 3.00 -RPS C29 C30 C32 119.849 1.63 -RPS C29 C30 H30 119.875 1.50 -RPS C32 C30 H30 120.275 1.50 -RPS C30 C32 C34 119.849 3.00 -RPS C32 C34 C25 119.849 2.08 -RPS C32 C34 C35 120.091 2.25 -RPS C25 C34 C35 120.060 1.50 -RPS C26 C25 C34 118.678 1.50 -RPS C26 C25 H25 121.128 1.50 -RPS C34 C25 H25 120.193 1.50 -RPS C34 C35 N49 116.843 1.81 -RPS C34 C35 C37 121.708 1.50 -RPS N49 C35 C37 121.448 1.50 -RPS C35 N49 C40 117.855 1.50 -RPS N49 C40 C39 123.660 1.50 -RPS N49 C40 H40 117.868 1.86 -RPS C39 C40 H40 118.470 1.50 -RPS C40 C39 C38 118.490 1.50 -RPS C40 C39 H39 120.683 1.50 -RPS C38 C39 H39 120.818 1.50 -RPS C39 C38 C37 119.268 1.50 -RPS C39 C38 H38 120.459 1.50 -RPS C37 C38 H38 120.272 1.50 -RPS C35 C37 C38 119.290 1.50 -RPS C35 C37 H37 120.202 1.50 -RPS C38 C37 H37 120.508 1.50 -RPS C7 S2 C3 102.179 2.56 -RPS S2 C7 C8 113.910 3.00 -RPS S2 C7 H71 108.614 1.50 -RPS S2 C7 H72 108.614 1.50 -RPS C8 C7 H71 109.010 3.00 -RPS C8 C7 H72 109.010 3.00 -RPS H71 C7 H72 108.004 3.00 -RPS C7 C8 S9 113.910 3.00 -RPS C7 C8 H81 109.010 3.00 -RPS C7 C8 H82 109.010 3.00 -RPS S9 C8 H81 108.614 1.50 -RPS S9 C8 H82 108.614 1.50 -RPS H81 C8 H82 108.004 3.00 -RPS C8 S9 C10 102.179 2.56 -RPS S9 C10 C6 113.910 3.00 -RPS S9 C10 H101 108.614 1.50 -RPS S9 C10 H102 108.614 1.50 -RPS C6 C10 H101 109.010 3.00 -RPS C6 C10 H102 109.010 3.00 -RPS H101 C10 H102 108.004 3.00 -RPS C10 C6 S5 113.910 3.00 -RPS C10 C6 H61 109.010 3.00 -RPS C10 C6 H62 109.010 3.00 -RPS S5 C6 H61 108.614 1.50 -RPS S5 C6 H62 108.614 1.50 -RPS H61 C6 H62 108.004 3.00 -RPS C6 S5 C4 102.179 2.56 -RPS S5 C4 C3 113.910 3.00 -RPS S5 C4 H41 108.614 1.50 -RPS S5 C4 H42 108.614 1.50 -RPS C3 C4 H41 109.010 3.00 -RPS C3 C4 H42 109.010 3.00 -RPS H41 C4 H42 108.004 3.00 -RPS S2 C3 C4 113.910 3.00 -RPS S2 C3 H31 108.614 1.50 -RPS S2 C3 H32 108.614 1.50 -RPS C4 C3 H31 109.010 3.00 -RPS C4 C3 H32 109.010 3.00 -RPS H31 C3 H32 108.004 3.00 -RPS S9 RU1 S5 90.0 5.0 -RPS S9 RU1 C32 90.0 5.0 -RPS S9 RU1 N49 180.0 5.0 -RPS S9 RU1 S2 90.0 5.0 -RPS S9 RU1 C15 90.0 5.0 -RPS S5 RU1 C32 180.0 5.0 -RPS S5 RU1 N49 90.0 5.0 -RPS S5 RU1 S2 90.0 5.0 -RPS S5 RU1 C15 90.0 5.0 -RPS C32 RU1 N49 90.0 5.0 -RPS C32 RU1 S2 90.0 5.0 -RPS C32 RU1 C15 90.0 5.0 -RPS N49 RU1 S2 90.0 5.0 -RPS N49 RU1 C15 90.0 5.0 -RPS S2 RU1 C15 180.0 5.0 +RPS RU1 C32 C30 120.0755 5.0 +RPS RU1 C32 C34 120.0755 5.0 +RPS RU1 N49 C35 121.0725 5.0 +RPS RU1 N49 C40 121.0725 5.0 +RPS RU1 S2 C7 109.47 5.0 +RPS RU1 S2 C3 109.47 5.0 +RPS RU1 S9 C8 109.47 5.0 +RPS RU1 S9 C10 109.47 5.0 +RPS RU1 S5 C6 109.47 5.0 +RPS RU1 S5 C4 109.47 5.0 +RPS RU1 C15 O3 180.00 5.0 +RPS O47 C45 C26 128.657 1.50 +RPS O47 C45 N46 125.421 1.50 +RPS C26 C45 N46 105.921 1.50 +RPS C45 C26 C29 107.754 1.50 +RPS C45 C26 C25 130.265 1.84 +RPS C29 C26 C25 121.981 1.50 +RPS C45 N46 C27 112.649 1.50 +RPS C45 N46 H46 123.676 3.00 +RPS C27 N46 H46 123.676 3.00 +RPS N46 C27 O28 125.421 1.50 +RPS N46 C27 C29 105.921 1.50 +RPS O28 C27 C29 128.657 1.50 +RPS C26 C29 C27 107.754 1.50 +RPS C26 C29 C30 119.794 3.00 +RPS C27 C29 C30 132.452 3.00 +RPS C29 C30 C32 119.849 1.63 +RPS C29 C30 H30 119.875 1.50 +RPS C32 C30 H30 120.275 1.50 +RPS C30 C32 C34 119.849 3.00 +RPS C32 C34 C25 119.849 2.08 +RPS C32 C34 C35 120.091 2.25 +RPS C25 C34 C35 120.060 1.50 +RPS C26 C25 C34 118.678 1.50 +RPS C26 C25 H25 121.128 1.50 +RPS C34 C25 H25 120.193 1.50 +RPS C34 C35 N49 116.843 1.81 +RPS C34 C35 C37 121.708 1.50 +RPS N49 C35 C37 121.448 1.50 +RPS C35 N49 C40 117.855 1.50 +RPS N49 C40 C39 123.660 1.50 +RPS N49 C40 H40 117.868 1.86 +RPS C39 C40 H40 118.470 1.50 +RPS C40 C39 C38 118.490 1.50 +RPS C40 C39 H39 120.683 1.50 +RPS C38 C39 H39 120.818 1.50 +RPS C39 C38 C37 119.268 1.50 +RPS C39 C38 H38 120.459 1.50 +RPS C37 C38 H38 120.272 1.50 +RPS C35 C37 C38 119.290 1.50 +RPS C35 C37 H37 120.202 1.50 +RPS C38 C37 H37 120.508 1.50 +RPS C7 S2 C3 102.179 2.56 +RPS S2 C7 C8 113.910 3.00 +RPS S2 C7 H71 108.614 1.50 +RPS S2 C7 H72 108.614 1.50 +RPS C8 C7 H71 109.010 3.00 +RPS C8 C7 H72 109.010 3.00 +RPS H71 C7 H72 108.004 3.00 +RPS C7 C8 S9 113.910 3.00 +RPS C7 C8 H81 109.010 3.00 +RPS C7 C8 H82 109.010 3.00 +RPS S9 C8 H81 108.614 1.50 +RPS S9 C8 H82 108.614 1.50 +RPS H81 C8 H82 108.004 3.00 +RPS C8 S9 C10 102.179 2.56 +RPS S9 C10 C6 113.910 3.00 +RPS S9 C10 H101 108.614 1.50 +RPS S9 C10 H102 108.614 1.50 +RPS C6 C10 H101 109.010 3.00 +RPS C6 C10 H102 109.010 3.00 +RPS H101 C10 H102 108.004 3.00 +RPS C10 C6 S5 113.910 3.00 +RPS C10 C6 H61 109.010 3.00 +RPS C10 C6 H62 109.010 3.00 +RPS S5 C6 H61 108.614 1.50 +RPS S5 C6 H62 108.614 1.50 +RPS H61 C6 H62 108.004 3.00 +RPS C6 S5 C4 102.179 2.56 +RPS S5 C4 C3 113.910 3.00 +RPS S5 C4 H41 108.614 1.50 +RPS S5 C4 H42 108.614 1.50 +RPS C3 C4 H41 109.010 3.00 +RPS C3 C4 H42 109.010 3.00 +RPS H41 C4 H42 108.004 3.00 +RPS S2 C3 C4 113.910 3.00 +RPS S2 C3 H31 108.614 1.50 +RPS S2 C3 H32 108.614 1.50 +RPS C4 C3 H31 109.010 3.00 +RPS C4 C3 H32 109.010 3.00 +RPS H31 C3 H32 108.004 3.00 +RPS S9 RU1 S5 90.0 5.0 +RPS S9 RU1 C32 90.0 5.0 +RPS S9 RU1 N49 180.0 5.0 +RPS S9 RU1 S2 90.0 5.0 +RPS S9 RU1 C15 90.0 5.0 +RPS S5 RU1 C32 180.0 5.0 +RPS S5 RU1 N49 90.0 5.0 +RPS S5 RU1 S2 90.0 5.0 +RPS S5 RU1 C15 90.0 5.0 +RPS C32 RU1 N49 90.0 5.0 +RPS C32 RU1 S2 90.0 5.0 +RPS C32 RU1 C15 90.0 5.0 +RPS N49 RU1 S2 90.0 5.0 +RPS N49 RU1 C15 90.0 5.0 +RPS S2 RU1 C15 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -301,51 +310,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RPS const_29 C37 C35 N49 C40 0.000 0.0 1 -RPS const_57 N49 C35 C37 C38 0.000 0.0 1 -RPS const_60 C34 C35 C37 H37 0.000 0.0 1 -RPS const_31 C39 C40 N49 C35 0.000 0.0 1 -RPS const_33 C38 C39 C40 N49 0.000 0.0 1 -RPS const_36 H39 C39 C40 H40 0.000 0.0 1 -RPS const_37 C37 C38 C39 C40 0.000 0.0 1 -RPS const_40 H38 C38 C39 H39 0.000 0.0 1 -RPS const_41 C35 C37 C38 C39 0.000 0.0 1 -RPS const_44 H37 C37 C38 H38 0.000 0.0 1 -RPS sp3_sp3_1 C8 C7 S2 C3 180.000 10.0 3 -RPS sp3_sp3_4 C4 C3 S2 C7 180.000 10.0 3 -RPS sp3_sp3_7 S2 C7 C8 S9 180.000 10.0 3 -RPS sp3_sp3_16 C7 C8 S9 C10 180.000 10.0 3 -RPS sp2_sp2_17 C29 C26 C45 N46 0.000 5.0 1 -RPS sp2_sp2_20 C25 C26 C45 O47 0.000 5.0 1 -RPS sp2_sp2_45 C26 C45 N46 C27 0.000 5.0 1 -RPS sp2_sp2_48 O47 C45 N46 H46 0.000 5.0 1 -RPS sp3_sp3_19 C6 C10 S9 C8 180.000 10.0 3 -RPS sp3_sp3_22 S9 C10 C6 S5 180.000 10.0 3 -RPS sp3_sp3_31 C10 C6 S5 C4 180.000 10.0 3 -RPS sp3_sp3_34 C3 C4 S5 C6 180.000 10.0 3 -RPS sp3_sp3_37 S2 C3 C4 S5 180.000 10.0 3 -RPS const_49 C34 C25 C26 C29 0.000 0.0 1 -RPS const_52 H25 C25 C26 C45 0.000 0.0 1 -RPS const_sp2_sp2_1 C45 C26 C29 C27 0.000 0.0 1 -RPS const_sp2_sp2_4 C25 C26 C29 C30 0.000 0.0 1 -RPS sp2_sp2_25 C29 C27 N46 C45 0.000 5.0 1 -RPS sp2_sp2_28 O28 C27 N46 H46 0.000 5.0 1 -RPS sp2_sp2_21 N46 C27 C29 C26 0.000 5.0 1 -RPS sp2_sp2_24 O28 C27 C29 C30 0.000 5.0 1 -RPS const_sp2_sp2_5 C26 C29 C30 C32 0.000 0.0 1 -RPS const_sp2_sp2_8 C27 C29 C30 H30 0.000 0.0 1 -RPS const_sp2_sp2_9 C29 C30 C32 C34 0.000 0.0 1 -RPS const_11 C30 C32 C34 C25 0.000 0.0 1 -RPS const_13 C26 C25 C34 C32 0.000 0.0 1 -RPS const_16 H25 C25 C34 C35 0.000 0.0 1 -RPS sp2_sp2_53 C25 C34 C35 C37 180.000 5.0 2 -RPS sp2_sp2_56 C32 C34 C35 N49 180.000 5.0 2 +RPS const_0 C34 C35 N49 C40 180.000 0.0 1 +RPS const_1 C34 C35 C37 C38 180.000 0.0 1 +RPS const_2 C39 C40 N49 C35 0.000 0.0 1 +RPS const_3 C38 C39 C40 N49 0.000 0.0 1 +RPS const_4 C37 C38 C39 C40 0.000 0.0 1 +RPS const_5 C35 C37 C38 C39 0.000 0.0 1 +RPS sp3_sp3_1 C8 C7 S2 C3 180.000 10.0 3 +RPS sp3_sp3_2 C4 C3 S2 C7 180.000 10.0 3 +RPS sp3_sp3_3 S2 C7 C8 S9 180.000 10.0 3 +RPS sp3_sp3_4 C7 C8 S9 C10 180.000 10.0 3 +RPS sp2_sp2_1 C29 C26 C45 O47 180.000 5.0 1 +RPS sp2_sp2_2 O47 C45 N46 C27 180.000 5.0 1 +RPS sp3_sp3_5 C6 C10 S9 C8 180.000 10.0 3 +RPS sp3_sp3_6 S9 C10 C6 S5 180.000 10.0 3 +RPS sp3_sp3_7 C10 C6 S5 C4 180.000 10.0 3 +RPS sp3_sp3_8 C3 C4 S5 C6 180.000 10.0 3 +RPS sp3_sp3_9 S2 C3 C4 S5 180.000 10.0 3 +RPS const_6 C34 C25 C26 C45 180.000 0.0 1 +RPS const_7 C45 C26 C29 C27 0.000 0.0 1 +RPS sp2_sp2_3 O28 C27 N46 C45 180.000 5.0 1 +RPS sp2_sp2_4 O28 C27 C29 C26 180.000 5.0 1 +RPS const_8 C26 C29 C30 C32 0.000 0.0 1 +RPS const_9 C29 C30 C32 C34 0.000 0.0 1 +RPS const_10 C30 C32 C34 C25 0.000 0.0 1 +RPS const_11 C26 C25 C34 C32 0.000 0.0 1 +RPS sp2_sp2_5 C32 C34 C35 N49 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RPS plan-6 RU1 0.060 +RPS plan-6 C32 0.060 +RPS plan-6 C30 0.060 +RPS plan-6 C34 0.060 +RPS plan-7 RU1 0.060 +RPS plan-7 N49 0.060 +RPS plan-7 C35 0.060 +RPS plan-7 C40 0.060 RPS plan-1 C25 0.020 RPS plan-1 C26 0.020 RPS plan-1 C27 0.020 @@ -409,14 +413,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RPS acedrg 290 "dictionary generator" -RPS acedrg_database 12 "data source" -RPS rdkit 2019.09.1 "Chemoinformatics tool" -RPS servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RPS servalcat 0.4.62 'optimization tool' +RPS acedrg 311 'dictionary generator' +RPS 'acedrg_database' 12 'data source' +RPS rdkit 2019.09.1 'Chemoinformatics tool' +RPS servalcat 0.4.93 'optimization tool' +RPS metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RQM.cif b/r/RQM.cif index d0e69ee402..b4083c1884 100644 --- a/r/RQM.cif +++ b/r/RQM.cif @@ -13,21 +13,22 @@ data_comp_RQM loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RQM FE1 FE FE 0.00 18.283 1.464 -5.090 -RQM FE2 FE FE 0.00 21.289 1.559 -3.380 -RQM FE3 FE FE 0.00 16.889 1.043 -3.112 -RQM FE4 FE FE 0.00 17.797 3.300 -3.480 -RQM S1 S S -2.00 17.689 2.343 -1.414 -RQM S2 S S -2.00 16.210 2.376 -4.832 -RQM S4 S S -2.00 18.431 -0.445 -3.870 -RQM S3 S S -2.00 19.856 2.950 -4.370 -RQM NI NI NI 0.00 19.050 0.778 -2.148 +RQM FE1 FE1 FE FE 0.00 18.332 1.416 -5.031 +RQM FE2 FE2 FE FE 0.00 21.429 1.422 -3.199 +RQM FE3 FE3 FE FE 0.00 16.832 1.048 -3.121 +RQM FE4 FE4 FE FE 0.00 17.851 3.265 -3.435 +RQM S1 S1 S S -2.00 17.608 2.306 -1.381 +RQM S2 S2 S S -2.00 16.290 2.415 -4.863 +RQM S4 S4 S S -2.00 18.342 -0.502 -3.817 +RQM S3 S3 S S -2.00 19.932 2.830 -4.232 +RQM NI NI NI NI 0.00 18.933 0.686 -2.062 loop_ _chem_comp_bond.comp_id @@ -41,7 +42,7 @@ _chem_comp_bond.value_dist_esd RQM FE1 S2 SING 2.28 0.04 2.28 0.04 RQM FE1 S4 SING 2.27 0.04 2.27 0.04 RQM FE1 S3 SING 2.28 0.04 2.28 0.04 -RQM FE2 S3 SING 2.23 0.02 2.23 0.02 +RQM FE2 S3 SING 2.3 0.09 2.3 0.09 RQM FE3 S1 SING 2.28 0.04 2.28 0.04 RQM FE3 S2 SING 2.28 0.04 2.28 0.04 RQM FE3 S4 SING 2.27 0.04 2.27 0.04 @@ -56,11 +57,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RQM acedrg 302 'dictionary generator' +RQM acedrg 311 'dictionary generator' RQM 'acedrg_database' 12 'data source' RQM rdkit 2019.09.1 'Chemoinformatics tool' -RQM servalcat 0.4.92 'optimization tool' -RQM metalCoord 0.1.51 'metal coordination analysis' +RQM metalCoord 0.1.63 'metal coordination analysis' +RQM servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -69,13 +70,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RQM S2 FE1 S4 109.495 7.609 -RQM S2 FE1 S3 109.495 7.609 -RQM S4 FE1 S3 109.495 7.609 -RQM S2 FE3 S4 109.495 7.609 -RQM S2 FE3 S1 109.495 7.609 -RQM S4 FE3 S1 109.495 7.609 -RQM S2 FE4 S3 109.495 7.609 -RQM S2 FE4 S1 109.495 7.609 -RQM S3 FE4 S1 109.495 7.609 -RQM S4 NI S1 120.001 5.0 +RQM S2 FE1 S4 109.5 7.61 +RQM S2 FE1 S3 109.5 7.61 +RQM S4 FE1 S3 109.5 7.61 +RQM S2 FE3 S4 109.5 7.61 +RQM S2 FE3 S1 109.5 7.61 +RQM S4 FE3 S1 109.5 7.61 +RQM S2 FE4 S3 109.5 7.61 +RQM S2 FE4 S1 109.5 7.61 +RQM S3 FE4 S1 109.5 7.61 +RQM S4 NI S1 120.0 5.0 diff --git a/r/RR2.cif b/r/RR2.cif index 23915e63c6..bffd2328eb 100644 --- a/r/RR2.cif +++ b/r/RR2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RR2 RR2 . NON-POLYMER 150 100 . data_comp_RR2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,158 +20,158 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RR2 RU1 RU1 RU RU 0.00 2.358 -46.870 14.114 -RR2 RU2 RU2 RU RU 0.00 6.407 -62.954 1.360 -RR2 CA1 CA1 C CR16 0 1.274 -46.137 11.235 -RR2 CA2 CA2 C CR16 0 1.146 -45.249 10.160 -RR2 CA3 CA3 C CR16 0 1.836 -44.085 10.195 -RR2 NA1 NA1 N NRD6 0 2.039 -45.915 12.295 -RR2 CA4 CA4 C CR66 0 2.732 -44.741 12.337 -RR2 CA5 CA5 C CR66 0 2.656 -43.790 11.294 -RR2 CA6 CA6 C CR16 0 3.403 -42.576 11.382 -RR2 CA7 CA7 C CR16 0 4.178 -42.314 12.439 -RR2 CA8 CA8 C CR66 0 3.575 -44.457 13.485 -RR2 NA2 NA2 N NRD6 0 3.651 -45.368 14.495 -RR2 CA9 CA9 C CR66 0 4.291 -43.239 13.522 -RR2 CA0 CA0 C CR16 0 5.098 -42.987 14.641 -RR2 CAA CAA C CR16 0 5.171 -43.897 15.642 -RR2 CAB CAB C CR16 0 4.429 -45.079 15.528 -RR2 CB1 CB1 C CR16 0 -0.029 -44.932 14.539 -RR2 CB2 CB2 C CR16 0 -1.025 -44.362 15.341 -RR2 CB3 CB3 C CR16 0 -1.106 -44.737 16.641 -RR2 NB1 NB1 N NRD6 0 0.851 -45.823 14.974 -RR2 CB4 CB4 C CR66 0 0.773 -46.204 16.279 -RR2 CB5 CB5 C CR66 0 -0.202 -45.678 17.156 -RR2 CB6 CB6 C CR16 0 -0.241 -46.110 18.517 -RR2 CB7 CB7 C CR16 0 0.633 -47.009 18.984 -RR2 CB8 CB8 C CR66 0 1.721 -47.179 16.786 -RR2 NB2 NB2 N NRD6 0 2.661 -47.688 15.942 -RR2 CB9 CB9 C CR66 0 1.639 -47.572 18.141 -RR2 CB0 CB0 C CR16 0 2.567 -48.516 18.605 -RR2 CBA CBA C CR16 0 3.501 -49.019 17.763 -RR2 CBB CBB C CR16 0 3.513 -48.576 16.434 -RR2 CC1 CC1 C CR16 0 7.343 -63.436 -1.567 -RR2 CC2 CC2 C CR16 0 8.237 -63.972 -2.501 -RR2 CC3 CC3 C CR16 0 9.346 -64.606 -2.048 -RR2 NC1 NC1 N NRD6 0 7.509 -63.512 -0.254 -RR2 CC4 CC4 C CR66 0 8.623 -64.146 0.206 -RR2 CC5 CC5 C CR66 0 9.577 -64.714 -0.669 -RR2 CC6 CC6 C CR16 0 10.729 -65.370 -0.135 -RR2 CC7 CC7 C CR16 0 10.927 -65.459 1.185 -RR2 CC8 CC8 C CR66 0 8.838 -64.243 1.638 -RR2 NC2 NC2 N NRD6 0 7.922 -63.696 2.483 -RR2 CC9 CC9 C CR66 0 9.995 -64.902 2.113 -RR2 CC0 CC0 C CR16 0 10.178 -64.982 3.501 -RR2 CCA CCA C CR16 0 9.263 -64.437 4.338 -RR2 CCB CCB C CR16 0 8.145 -63.801 3.785 -RR2 CD1 CD1 C CR16 0 4.573 -61.141 -0.416 -RR2 CD2 CD2 C CR16 0 3.553 -60.984 -1.363 -RR2 CD3 CD3 C CR16 0 2.824 -62.070 -1.716 -RR2 ND1 ND1 N NRD6 0 4.873 -62.293 0.166 -RR2 CD4 CD4 C CR66 0 4.143 -63.388 -0.187 -RR2 CD5 CD5 C CR66 0 3.098 -63.317 -1.136 -RR2 CD6 CD6 C CR16 0 2.362 -64.494 -1.472 -RR2 CD7 CD7 C CR16 0 2.643 -65.673 -0.906 -RR2 CD8 CD8 C CR66 0 4.448 -64.667 0.427 -RR2 ND2 ND2 N NRD6 0 5.456 -64.739 1.341 -RR2 CD9 CD9 C CR66 0 3.689 -65.801 0.058 -RR2 CD0 CD0 C CR16 0 4.004 -67.024 0.667 -RR2 CDA CDA C CR16 0 5.007 -67.090 1.576 -RR2 CDB CDB C CR16 0 5.710 -65.919 1.886 -RR2 C11 C11 C CR6 0 4.083 -54.681 6.281 -RR2 C10 C10 C CR16 0 3.901 -56.046 6.164 -RR2 C12 C12 C CR16 0 5.031 -54.065 5.408 -RR2 C13 C13 C CR16 0 5.751 -54.775 4.496 -RR2 C9B C9B C CR66 0 5.560 -56.172 4.373 -RR2 C9A C9A C CR66 0 4.614 -56.816 5.225 -RR2 N9 N9 N NRD6 0 4.395 -58.150 5.145 -RR2 N14 N14 N NRD6 0 6.269 -56.873 3.460 -RR2 C8C C8C C CR66 0 6.042 -58.181 3.388 -RR2 C8D C8D C CR66 0 6.790 -58.966 2.407 -RR2 C4A C4A C CR66 0 6.580 -60.366 2.294 -RR2 N4 N4 N NRD6 0 7.251 -61.128 1.397 -RR2 C3 C3 C CR16 0 8.132 -60.521 0.615 -RR2 C2 C2 C CR16 0 8.406 -59.149 0.656 -RR2 C1 C1 C CR16 0 7.731 -58.371 1.556 -RR2 C8B C8B C CR66 0 5.095 -58.826 4.238 -RR2 C8A C8A C CR66 0 4.877 -60.268 4.121 -RR2 C4B C4B C CR66 0 5.602 -61.029 3.165 -RR2 C8 C8 C CR16 0 3.954 -60.938 4.932 -RR2 C7 C7 C CR16 0 3.784 -62.287 4.780 -RR2 C6 C6 C CR16 0 4.544 -62.956 3.812 -RR2 N5 N5 N NRD6 0 5.426 -62.365 3.020 -RR2 C31 C31 C CR6 0 3.286 -53.923 7.298 -RR2 C30 C30 C CR16 0 3.932 -53.006 8.106 -RR2 C32 C32 C CR16 0 1.880 -54.089 7.482 -RR2 C33 C33 C CR16 0 1.180 -53.391 8.420 -RR2 C9D C9D C CR66 0 1.840 -52.447 9.242 -RR2 C9C C9C C CR66 0 3.244 -52.253 9.077 -RR2 N29 N29 N NRD6 0 3.921 -51.361 9.838 -RR2 N N N NRD6 0 1.141 -51.748 10.165 -RR2 C8G C8G C CR66 0 1.817 -50.870 10.902 -RR2 C8H C8H C CR66 0 1.088 -50.093 11.903 -RR2 C4C C4C C CR66 0 1.769 -49.145 12.712 -RR2 N24 N24 N NRD6 0 1.131 -48.399 13.645 -RR2 C23 C23 C CR16 0 -0.171 -48.590 13.798 -RR2 C22 C22 C CR16 0 -0.924 -49.504 13.050 -RR2 C21 C21 C CR16 0 -0.289 -50.256 12.099 -RR2 C8F C8F C CR66 0 3.220 -50.674 10.736 -RR2 C8E C8E C CR66 0 3.920 -49.696 11.568 -RR2 C4D C4D C CR66 0 3.211 -48.939 12.537 -RR2 C28 C28 C CR16 0 5.296 -49.469 11.434 -RR2 C27 C27 C CR16 0 5.902 -48.538 12.233 -RR2 C26 C26 C CR16 0 5.122 -47.840 13.164 -RR2 N25 N25 N NRD6 0 3.819 -48.018 13.323 -RR2 H1 H1 H H 0 0.792 -46.943 11.201 -RR2 H2 H2 H H 0 0.592 -45.459 9.429 -RR2 H3 H3 H H 0 1.765 -43.471 9.486 -RR2 H4 H4 H H 0 3.345 -41.949 10.681 -RR2 H5 H5 H H 0 4.660 -41.506 12.474 -RR2 H6 H6 H H 0 5.587 -42.185 14.694 -RR2 H7 H7 H H 0 5.708 -43.740 16.398 -RR2 H8 H8 H H 0 4.485 -45.706 16.227 -RR2 H9 H9 H H 0 0.021 -44.666 13.638 -RR2 H10 H10 H H 0 -1.626 -43.732 14.983 -RR2 H11 H11 H H 0 -1.767 -44.368 17.199 -RR2 H12 H12 H H 0 -0.894 -45.753 19.094 -RR2 H13 H13 H H 0 0.587 -47.277 19.886 -RR2 H14 H14 H H 0 2.538 -48.798 19.503 -RR2 H15 H15 H H 0 4.129 -49.652 18.062 -RR2 H16 H16 H H 0 4.165 -48.930 15.855 -RR2 H17 H17 H H 0 6.574 -62.998 -1.888 -RR2 H18 H18 H H 0 8.071 -63.893 -3.424 -RR2 H19 H19 H H 0 9.963 -64.973 -2.656 -RR2 H20 H20 H H 0 11.359 -65.745 -0.727 -RR2 H21 H21 H H 0 11.695 -65.896 1.512 -RR2 H22 H22 H H 0 10.938 -65.415 3.849 -RR2 H23 H23 H H 0 9.375 -64.484 5.271 -RR2 H24 H24 H H 0 7.514 -63.424 4.373 -RR2 H25 H25 H H 0 5.075 -60.382 -0.175 -RR2 H26 H26 H H 0 3.380 -60.142 -1.745 -RR2 H27 H27 H H 0 2.134 -61.990 -2.351 -RR2 H28 H28 H H 0 1.667 -64.436 -2.106 -RR2 H29 H29 H H 0 2.143 -66.435 -1.144 -RR2 H30 H30 H H 0 3.518 -67.798 0.443 -RR2 H31 H31 H H 0 5.228 -67.905 1.992 -RR2 H32 H32 H H 0 6.405 -65.973 2.518 -RR2 H33 H33 H H 0 3.275 -56.482 6.725 -RR2 H34 H34 H H 0 5.178 -53.135 5.472 -RR2 H35 H35 H H 0 6.372 -54.333 3.934 -RR2 H36 H36 H H 0 8.602 -61.047 -0.008 -RR2 H37 H37 H H 0 9.042 -58.772 0.075 -RR2 H38 H38 H H 0 7.903 -57.446 1.599 -RR2 H39 H39 H H 0 3.451 -60.472 5.578 -RR2 H40 H40 H H 0 3.170 -62.760 5.315 -RR2 H41 H41 H H 0 4.420 -63.884 3.717 -RR2 H42 H42 H H 0 4.863 -52.868 8.003 -RR2 H43 H43 H H 0 1.416 -54.714 6.947 -RR2 H44 H44 H H 0 0.247 -53.528 8.513 -RR2 H45 H45 H H 0 -0.616 -48.077 14.450 -RR2 H46 H46 H H 0 -1.848 -49.596 13.200 -RR2 H47 H47 H H 0 -0.779 -50.876 11.587 -RR2 H48 H48 H H 0 5.805 -49.947 10.802 -RR2 H49 H49 H H 0 6.825 -48.369 12.162 -RR2 H50 H50 H H 0 5.548 -47.203 13.710 +RR2 RU1 RU1 RU RU 0.00 2.241 -46.645 14.071 +RR2 RU2 RU2 RU RU 0.00 6.309 -63.010 1.099 +RR2 CA1 CA1 C CR16 0 0.933 -46.001 11.328 +RR2 CA2 CA2 C CR16 0 0.756 -45.202 10.190 +RR2 CA3 CA3 C CR16 0 1.439 -44.032 10.101 +RR2 NA1 NA1 N NRD6 1 1.737 -45.682 12.332 +RR2 CA4 CA4 C CR66 0 2.420 -44.510 12.246 +RR2 CA5 CA5 C CR66 0 2.302 -43.645 11.138 +RR2 CA6 CA6 C CR16 0 3.052 -42.426 11.111 +RR2 CA7 CA7 C CR16 0 3.867 -42.089 12.122 +RR2 CA8 CA8 C CR66 0 3.300 -44.147 13.336 +RR2 NA2 NA2 N NRD6 1 3.399 -44.995 14.394 +RR2 CA9 CA9 C CR66 0 4.019 -42.935 13.266 +RR2 CA0 CA0 C CR16 0 4.861 -42.619 14.343 +RR2 CAA CAA C CR16 0 4.959 -43.467 15.399 +RR2 CAB CAB C CR16 0 4.207 -44.650 15.385 +RR2 CB1 CB1 C CR16 0 -0.251 -44.944 14.762 +RR2 CB2 CB2 C CR16 0 -1.262 -44.519 15.636 +RR2 CB3 CB3 C CR16 0 -1.252 -44.974 16.915 +RR2 NB1 NB1 N NRD6 1 0.722 -45.772 15.113 +RR2 CB4 CB4 C CR66 0 0.734 -46.227 16.393 +RR2 CB5 CB5 C CR66 0 -0.243 -45.852 17.339 +RR2 CB6 CB6 C CR16 0 -0.171 -46.370 18.670 +RR2 CB7 CB7 C CR16 0 0.811 -47.209 19.038 +RR2 CB8 CB8 C CR66 0 1.792 -47.131 16.789 +RR2 NB2 NB2 N NRD6 1 2.721 -47.480 15.860 +RR2 CB9 CB9 C CR66 0 1.823 -47.617 18.113 +RR2 CB0 CB0 C CR16 0 2.865 -48.492 18.456 +RR2 CBA CBA C CR16 0 3.794 -48.838 17.528 +RR2 CBB CBB C CR16 0 3.686 -48.307 16.235 +RR2 CC1 CC1 C CR16 0 7.571 -63.531 -1.681 +RR2 CC2 CC2 C CR16 0 8.583 -64.024 -2.515 +RR2 CC3 CC3 C CR16 0 9.662 -64.623 -1.948 +RR2 NC1 NC1 N NRD6 1 7.602 -63.614 -0.360 +RR2 CC4 CC4 C CR66 0 8.680 -64.213 0.210 +RR2 CC5 CC5 C CR66 0 9.746 -64.738 -0.551 +RR2 CC6 CC6 C CR16 0 10.851 -65.356 0.114 +RR2 CC7 CC7 C CR16 0 10.895 -65.446 1.453 +RR2 CC8 CC8 C CR66 0 8.727 -64.310 1.653 +RR2 NC2 NC2 N NRD6 1 7.691 -63.798 2.368 +RR2 CC9 CC9 C CR66 0 9.838 -64.928 2.266 +RR2 CC0 CC0 C CR16 0 9.846 -65.003 3.667 +RR2 CCA CCA C CR16 0 8.810 -64.490 4.379 +RR2 CCB CCB C CR16 0 7.746 -63.894 3.688 +RR2 CD1 CD1 C CR16 0 4.749 -61.155 -0.831 +RR2 CD2 CD2 C CR16 0 3.752 -60.907 -1.784 +RR2 CD3 CD3 C CR16 0 2.929 -61.924 -2.148 +RR2 ND1 ND1 N NRD6 1 4.940 -62.333 -0.257 +RR2 CD4 CD4 C CR66 0 4.117 -63.353 -0.620 +RR2 CD5 CD5 C CR66 0 3.087 -63.194 -1.571 +RR2 CD6 CD6 C CR16 0 2.258 -64.310 -1.906 +RR2 CD7 CD7 C CR16 0 2.440 -65.510 -1.332 +RR2 CD8 CD8 C CR66 0 4.314 -64.646 -0.001 +RR2 ND2 ND2 N NRD6 1 5.312 -64.778 0.911 +RR2 CD9 CD9 C CR66 0 3.471 -65.719 -0.363 +RR2 CD0 CD0 C CR16 0 3.695 -66.956 0.259 +RR2 CDA CDA C CR16 0 4.692 -67.086 1.172 +RR2 CDB CDB C CR16 0 5.481 -65.967 1.471 +RR2 C11 C11 C CR6 0 4.426 -55.010 6.763 +RR2 C10 C10 C CR16 0 4.076 -56.308 6.421 +RR2 C12 C12 C CR16 0 5.502 -54.427 6.019 +RR2 C13 C13 C CR16 0 6.211 -55.113 5.079 +RR2 C9B C9B C CR66 0 5.867 -56.446 4.763 +RR2 C9A C9A C CR66 0 4.778 -57.052 5.453 +RR2 N9 N9 N NRD6 0 4.408 -58.329 5.187 +RR2 N14 N14 N NRD6 0 6.567 -57.120 3.823 +RR2 C8C C8C C CR66 0 6.189 -58.369 3.565 +RR2 C8D C8D C CR66 0 6.920 -59.123 2.547 +RR2 C4A C4A C CR66 0 6.546 -60.453 2.241 +RR2 N4 N4 N NRD6 1 7.185 -61.194 1.305 +RR2 C3 C3 C CR16 0 8.198 -60.630 0.665 +RR2 C2 C2 C CR16 0 8.639 -59.320 0.898 +RR2 C1 C1 C CR16 0 7.995 -58.567 1.843 +RR2 C8B C8B C CR66 0 5.098 -58.980 4.254 +RR2 C8A C8A C CR66 0 4.720 -60.357 3.936 +RR2 C4B C4B C CR66 0 5.430 -61.080 2.945 +RR2 C8 C8 C CR16 0 3.658 -61.002 4.580 +RR2 C7 C7 C CR16 0 3.350 -62.292 4.238 +RR2 C6 C6 C CR16 0 4.111 -62.927 3.247 +RR2 N5 N5 N NRD6 1 5.121 -62.354 2.610 +RR2 C31 C31 C CR6 0 3.615 -54.230 7.767 +RR2 C30 C30 C CR16 0 4.177 -53.152 8.435 +RR2 C32 C32 C CR16 0 2.265 -54.559 8.115 +RR2 C33 C33 C CR16 0 1.538 -53.845 9.019 +RR2 C9D C9D C CR66 0 2.112 -52.734 9.676 +RR2 C9C C9C C CR66 0 3.460 -52.384 9.373 +RR2 N29 N29 N NRD6 0 4.059 -51.328 9.977 +RR2 N N N NRD6 0 1.386 -52.028 10.572 +RR2 C8G C8G C CR66 0 1.980 -50.986 11.146 +RR2 C8H C8H C CR66 0 1.218 -50.192 12.108 +RR2 C4C C4C C CR66 0 1.812 -49.074 12.739 +RR2 N24 N24 N NRD6 1 1.149 -48.299 13.628 +RR2 C23 C23 C CR16 0 -0.102 -48.627 13.912 +RR2 C22 C22 C CR16 0 -0.775 -49.714 13.339 +RR2 C21 C21 C CR16 0 -0.111 -50.496 12.433 +RR2 C8F C8F C CR66 0 3.331 -50.632 10.846 +RR2 C8E C8E C CR66 0 3.940 -49.478 11.506 +RR2 C4D C4D C CR66 0 3.193 -48.711 12.434 +RR2 C28 C28 C CR16 0 5.260 -49.086 11.247 +RR2 C27 C27 C CR16 0 5.774 -47.994 11.894 +RR2 C26 C26 C CR16 0 4.959 -47.299 12.798 +RR2 N25 N25 N NRD6 1 3.705 -47.630 13.068 +RR2 H1 H1 H H 0 0.457 -46.812 11.383 +RR2 H2 H2 H H 0 0.175 -45.473 9.502 +RR2 H3 H3 H H 0 1.335 -43.480 9.347 +RR2 H4 H4 H H 0 2.969 -41.852 10.369 +RR2 H5 H5 H H 0 4.350 -41.281 12.081 +RR2 H6 H6 H H 0 5.356 -41.819 14.331 +RR2 H7 H7 H H 0 5.520 -43.265 16.127 +RR2 H8 H8 H H 0 4.280 -45.233 16.120 +RR2 H9 H9 H H 0 -0.264 -44.625 13.877 +RR2 H10 H10 H H 0 -1.933 -43.930 15.339 +RR2 H11 H11 H H 0 -1.921 -44.702 17.519 +RR2 H12 H12 H H 0 -0.825 -46.116 19.298 +RR2 H13 H13 H H 0 0.837 -47.536 19.921 +RR2 H14 H14 H H 0 2.919 -48.836 19.330 +RR2 H15 H15 H H 0 4.497 -49.424 17.747 +RR2 H16 H16 H H 0 4.332 -48.552 15.596 +RR2 H17 H17 H H 0 6.826 -63.117 -2.082 +RR2 H18 H18 H H 0 8.516 -63.942 -3.450 +RR2 H19 H19 H H 0 10.354 -64.962 -2.488 +RR2 H20 H20 H H 0 11.559 -65.704 -0.399 +RR2 H21 H21 H H 0 11.634 -65.858 1.867 +RR2 H22 H22 H H 0 10.570 -65.408 4.111 +RR2 H23 H23 H H 0 8.804 -64.535 5.319 +RR2 H24 H24 H H 0 7.031 -63.541 4.188 +RR2 H25 H25 H H 0 5.316 -60.445 -0.583 +RR2 H26 H26 H H 0 3.655 -60.051 -2.164 +RR2 H27 H27 H H 0 2.253 -61.780 -2.786 +RR2 H28 H28 H H 0 1.571 -64.198 -2.542 +RR2 H29 H29 H H 0 1.881 -66.229 -1.570 +RR2 H30 H30 H H 0 3.153 -67.694 0.043 +RR2 H31 H31 H H 0 4.852 -67.910 1.596 +RR2 H32 H32 H H 0 6.170 -66.064 2.104 +RR2 H33 H33 H H 0 3.361 -56.733 6.872 +RR2 H34 H34 H H 0 5.761 -53.540 6.199 +RR2 H35 H35 H H 0 6.930 -54.692 4.629 +RR2 H36 H36 H H 0 8.647 -61.139 0.014 +RR2 H37 H37 H H 0 9.365 -58.968 0.414 +RR2 H38 H38 H H 0 8.278 -57.684 2.013 +RR2 H39 H39 H H 0 3.157 -60.560 5.245 +RR2 H40 H40 H H 0 2.641 -62.746 4.659 +RR2 H41 H41 H H 0 3.891 -63.813 3.019 +RR2 H42 H42 H H 0 5.068 -52.898 8.246 +RR2 H43 H43 H H 0 1.840 -55.281 7.686 +RR2 H44 H44 H H 0 0.642 -54.090 9.204 +RR2 H45 H45 H H 0 -0.568 -48.094 14.533 +RR2 H46 H46 H H 0 -1.667 -49.900 13.573 +RR2 H47 H47 H H 0 -0.547 -51.232 12.038 +RR2 H48 H48 H H 0 5.795 -49.565 10.638 +RR2 H49 H49 H H 0 6.659 -47.714 11.738 +RR2 H50 H50 H H 0 5.322 -46.550 13.237 loop_ _chem_comp_acedrg.comp_id @@ -339,18 +338,18 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RR2 NA1 RU1 SING n 2.07 0.06 2.07 0.06 -RR2 NC1 RU2 SING n 2.07 0.06 2.07 0.06 -RR2 ND1 RU2 SING n 2.07 0.06 2.07 0.06 -RR2 RU1 NA2 SING n 2.07 0.06 2.07 0.06 -RR2 RU1 NB1 SING n 2.07 0.06 2.07 0.06 -RR2 RU1 NB2 SING n 2.07 0.06 2.07 0.06 -RR2 RU2 ND2 SING n 2.07 0.06 2.07 0.06 -RR2 RU2 N4 SING n 2.07 0.06 2.07 0.06 -RR2 RU2 NC2 SING n 2.07 0.06 2.07 0.06 -RR2 RU2 N5 SING n 2.07 0.06 2.07 0.06 -RR2 N24 RU1 SING n 2.07 0.06 2.07 0.06 -RR2 N25 RU1 SING n 2.07 0.06 2.07 0.06 +RR2 NA1 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RR2 NC1 RU2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 ND1 RU2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU1 NA2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU1 NB1 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU1 NB2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU2 ND2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU2 N4 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU2 NC2 SINGLE n 2.07 0.06 2.07 0.06 +RR2 RU2 N5 SINGLE n 2.07 0.06 2.07 0.06 +RR2 N24 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RR2 N25 RU1 SINGLE n 2.07 0.06 2.07 0.06 RR2 CA1 NA1 DOUBLE y 1.325 0.0104 1.325 0.0104 RR2 CA1 CA2 SINGLE y 1.402 0.0103 1.402 0.0103 RR2 CA2 CA3 DOUBLE y 1.357 0.0130 1.357 0.0130 @@ -526,304 +525,328 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RR2 NA1 CA1 CA2 124.025 1.50 -RR2 NA1 CA1 H1 117.783 1.50 -RR2 CA2 CA1 H1 118.192 1.50 -RR2 CA1 CA2 CA3 118.847 1.50 -RR2 CA1 CA2 H2 120.469 1.50 -RR2 CA3 CA2 H2 120.684 1.50 -RR2 CA2 CA3 CA5 119.906 1.50 -RR2 CA2 CA3 H3 120.215 1.50 -RR2 CA5 CA3 H3 119.879 1.50 -RR2 CA1 NA1 CA4 117.541 1.50 -RR2 NA1 CA4 CA8 118.538 1.50 -RR2 NA1 CA4 CA5 122.294 1.50 -RR2 CA8 CA4 CA5 119.168 1.50 -RR2 CA3 CA5 CA4 117.382 1.50 -RR2 CA3 CA5 CA6 122.953 1.50 -RR2 CA4 CA5 CA6 119.665 1.50 -RR2 CA5 CA6 CA7 121.167 1.50 -RR2 CA5 CA6 H4 119.198 1.50 -RR2 CA7 CA6 H4 119.635 1.50 -RR2 CA6 CA7 CA9 121.167 1.50 -RR2 CA6 CA7 H5 119.635 1.50 -RR2 CA9 CA7 H5 119.198 1.50 -RR2 CA4 CA8 NA2 118.538 1.50 -RR2 CA4 CA8 CA9 119.168 1.50 -RR2 NA2 CA8 CA9 122.294 1.50 -RR2 CA8 NA2 CAB 117.541 1.50 -RR2 CA7 CA9 CA8 119.660 1.50 -RR2 CA7 CA9 CA0 122.953 1.50 -RR2 CA8 CA9 CA0 117.387 1.50 -RR2 CA9 CA0 CAA 119.906 1.50 -RR2 CA9 CA0 H6 119.879 1.50 -RR2 CAA CA0 H6 120.215 1.50 -RR2 CA0 CAA CAB 118.847 1.50 -RR2 CA0 CAA H7 120.684 1.50 -RR2 CAB CAA H7 120.469 1.50 -RR2 NA2 CAB CAA 124.025 1.50 -RR2 NA2 CAB H8 117.783 1.50 -RR2 CAA CAB H8 118.192 1.50 -RR2 NB1 CB1 CB2 124.025 1.50 -RR2 NB1 CB1 H9 117.783 1.50 -RR2 CB2 CB1 H9 118.192 1.50 -RR2 CB1 CB2 CB3 118.847 1.50 -RR2 CB1 CB2 H10 120.469 1.50 -RR2 CB3 CB2 H10 120.684 1.50 -RR2 CB2 CB3 CB5 119.906 1.50 -RR2 CB2 CB3 H11 120.215 1.50 -RR2 CB5 CB3 H11 119.879 1.50 -RR2 CB1 NB1 CB4 117.541 1.50 -RR2 NB1 CB4 CB8 118.538 1.50 -RR2 NB1 CB4 CB5 122.294 1.50 -RR2 CB8 CB4 CB5 119.168 1.50 -RR2 CB3 CB5 CB4 117.382 1.50 -RR2 CB3 CB5 CB6 122.953 1.50 -RR2 CB4 CB5 CB6 119.665 1.50 -RR2 CB5 CB6 CB7 121.167 1.50 -RR2 CB5 CB6 H12 119.198 1.50 -RR2 CB7 CB6 H12 119.635 1.50 -RR2 CB6 CB7 CB9 121.167 1.50 -RR2 CB6 CB7 H13 119.635 1.50 -RR2 CB9 CB7 H13 119.198 1.50 -RR2 CB4 CB8 CB9 119.168 1.50 -RR2 CB4 CB8 NB2 118.538 1.50 -RR2 CB9 CB8 NB2 122.294 1.50 -RR2 CBB NB2 CB8 117.541 1.50 -RR2 CB8 CB9 CB0 117.382 1.50 -RR2 CB8 CB9 CB7 119.665 1.50 -RR2 CB0 CB9 CB7 122.953 1.50 -RR2 CB9 CB0 CBA 119.906 1.50 -RR2 CB9 CB0 H14 119.879 1.50 -RR2 CBA CB0 H14 120.215 1.50 -RR2 CB0 CBA CBB 118.847 1.50 -RR2 CB0 CBA H15 120.684 1.50 -RR2 CBB CBA H15 120.469 1.50 -RR2 NB2 CBB CBA 124.025 1.50 -RR2 NB2 CBB H16 117.783 1.50 -RR2 CBA CBB H16 118.192 1.50 -RR2 NC1 CC1 CC2 124.025 1.50 -RR2 NC1 CC1 H17 117.783 1.50 -RR2 CC2 CC1 H17 118.192 1.50 -RR2 CC3 CC2 CC1 118.847 1.50 -RR2 CC3 CC2 H18 120.684 1.50 -RR2 CC1 CC2 H18 120.469 1.50 -RR2 CC2 CC3 CC5 119.906 1.50 -RR2 CC2 CC3 H19 120.215 1.50 -RR2 CC5 CC3 H19 119.879 1.50 -RR2 CC1 NC1 CC4 117.541 1.50 -RR2 NC1 CC4 CC8 118.538 1.50 -RR2 NC1 CC4 CC5 122.294 1.50 -RR2 CC8 CC4 CC5 119.168 1.50 -RR2 CC3 CC5 CC6 122.948 1.50 -RR2 CC3 CC5 CC4 117.387 1.50 -RR2 CC6 CC5 CC4 119.665 1.50 -RR2 CC5 CC6 CC7 121.167 1.50 -RR2 CC5 CC6 H20 119.198 1.50 -RR2 CC7 CC6 H20 119.635 1.50 -RR2 CC6 CC7 CC9 121.167 1.50 -RR2 CC6 CC7 H21 119.635 1.50 -RR2 CC9 CC7 H21 119.198 1.50 -RR2 CC4 CC8 CC9 119.168 1.50 -RR2 CC4 CC8 NC2 118.538 1.50 -RR2 CC9 CC8 NC2 122.294 1.50 -RR2 CC8 NC2 CCB 117.541 1.50 -RR2 CC7 CC9 CC8 119.660 1.50 -RR2 CC7 CC9 CC0 122.953 1.50 -RR2 CC8 CC9 CC0 117.387 1.50 -RR2 CC9 CC0 CCA 119.906 1.50 -RR2 CC9 CC0 H22 119.879 1.50 -RR2 CCA CC0 H22 120.215 1.50 -RR2 CC0 CCA CCB 118.847 1.50 -RR2 CC0 CCA H23 120.684 1.50 -RR2 CCB CCA H23 120.469 1.50 -RR2 NC2 CCB CCA 124.025 1.50 -RR2 NC2 CCB H24 117.783 1.50 -RR2 CCA CCB H24 118.192 1.50 -RR2 ND1 CD1 CD2 124.025 1.50 -RR2 ND1 CD1 H25 117.783 1.50 -RR2 CD2 CD1 H25 118.192 1.50 -RR2 CD1 CD2 CD3 118.847 1.50 -RR2 CD1 CD2 H26 120.469 1.50 -RR2 CD3 CD2 H26 120.684 1.50 -RR2 CD2 CD3 CD5 119.906 1.50 -RR2 CD2 CD3 H27 120.215 1.50 -RR2 CD5 CD3 H27 119.879 1.50 -RR2 CD1 ND1 CD4 117.541 1.50 -RR2 ND1 CD4 CD8 118.538 1.50 -RR2 ND1 CD4 CD5 122.294 1.50 -RR2 CD8 CD4 CD5 119.168 1.50 -RR2 CD3 CD5 CD4 117.382 1.50 -RR2 CD3 CD5 CD6 122.953 1.50 -RR2 CD4 CD5 CD6 119.665 1.50 -RR2 CD5 CD6 CD7 121.167 1.50 -RR2 CD5 CD6 H28 119.198 1.50 -RR2 CD7 CD6 H28 119.635 1.50 -RR2 CD6 CD7 CD9 121.167 1.50 -RR2 CD6 CD7 H29 119.635 1.50 -RR2 CD9 CD7 H29 119.198 1.50 -RR2 CD4 CD8 ND2 118.538 1.50 -RR2 CD4 CD8 CD9 119.168 1.50 -RR2 ND2 CD8 CD9 122.294 1.50 -RR2 CD8 ND2 CDB 117.541 1.50 -RR2 CD7 CD9 CD8 119.660 1.50 -RR2 CD7 CD9 CD0 122.953 1.50 -RR2 CD8 CD9 CD0 117.387 1.50 -RR2 CD9 CD0 CDA 119.906 1.50 -RR2 CD9 CD0 H30 119.879 1.50 -RR2 CDA CD0 H30 120.215 1.50 -RR2 CD0 CDA CDB 118.847 1.50 -RR2 CD0 CDA H31 120.684 1.50 -RR2 CDB CDA H31 120.469 1.50 -RR2 ND2 CDB CDA 124.025 1.50 -RR2 ND2 CDB H32 117.783 1.50 -RR2 CDA CDB H32 118.192 1.50 -RR2 C31 C11 C10 118.434 3.00 -RR2 C31 C11 C12 123.174 3.00 -RR2 C10 C11 C12 118.391 1.50 -RR2 C11 C10 C9A 121.563 1.50 -RR2 C11 C10 H33 119.412 1.50 -RR2 C9A C10 H33 119.025 1.50 -RR2 C11 C12 C13 121.959 1.50 -RR2 C11 C12 H34 119.228 1.50 -RR2 C13 C12 H34 118.813 1.50 -RR2 C12 C13 C9B 120.143 1.50 -RR2 C12 C13 H35 119.987 1.50 -RR2 C9B C13 H35 119.870 1.53 -RR2 C13 C9B C9A 118.940 1.50 -RR2 C13 C9B N14 119.667 1.50 -RR2 C9A C9B N14 121.394 1.50 -RR2 C9B C9A C10 119.003 1.50 -RR2 C9B C9A N9 121.394 1.50 -RR2 C10 C9A N9 119.603 1.50 -RR2 C9A N9 C8B 116.796 1.50 -RR2 C9B N14 C8C 116.796 1.50 -RR2 N14 C8C C8B 121.811 1.50 -RR2 N14 C8C C8D 118.567 1.50 -RR2 C8B C8C C8D 119.623 1.50 -RR2 C8C C8D C4A 120.424 1.50 -RR2 C8C C8D C1 121.337 1.50 -RR2 C4A C8D C1 118.239 1.50 -RR2 C8D C4A C4B 119.954 1.50 -RR2 C8D C4A N4 122.586 1.50 -RR2 C4B C4A N4 117.460 1.50 -RR2 C4A N4 C3 117.185 1.50 -RR2 C2 C3 N4 124.071 1.50 -RR2 C2 C3 H36 118.169 1.50 -RR2 N4 C3 H36 117.760 1.50 -RR2 C3 C2 C1 118.678 1.50 -RR2 C3 C2 H37 120.472 1.50 -RR2 C1 C2 H37 120.850 1.50 -RR2 C2 C1 C8D 119.240 1.50 -RR2 C2 C1 H38 120.391 1.50 -RR2 C8D C1 H38 120.369 1.50 -RR2 C8C C8B N9 121.811 1.50 -RR2 C8C C8B C8A 119.623 1.50 -RR2 N9 C8B C8A 118.567 1.50 -RR2 C8B C8A C8 121.337 1.50 -RR2 C8B C8A C4B 120.424 1.50 -RR2 C8 C8A C4B 118.239 1.50 -RR2 C4A C4B C8A 119.954 1.50 -RR2 C4A C4B N5 117.460 1.50 -RR2 C8A C4B N5 122.586 1.50 -RR2 C8A C8 C7 119.240 1.50 -RR2 C8A C8 H39 120.369 1.50 -RR2 C7 C8 H39 120.391 1.50 -RR2 C8 C7 C6 118.678 1.50 -RR2 C8 C7 H40 120.850 1.50 -RR2 C6 C7 H40 120.472 1.50 -RR2 C7 C6 N5 124.071 1.50 -RR2 C7 C6 H41 118.169 1.50 -RR2 N5 C6 H41 117.760 1.50 -RR2 C4B N5 C6 117.185 1.50 -RR2 C11 C31 C32 123.174 3.00 -RR2 C11 C31 C30 118.434 3.00 -RR2 C32 C31 C30 118.391 1.50 -RR2 C31 C30 C9C 121.563 1.50 -RR2 C31 C30 H42 119.412 1.50 -RR2 C9C C30 H42 119.025 1.50 -RR2 C31 C32 C33 121.959 1.50 -RR2 C31 C32 H43 119.228 1.50 -RR2 C33 C32 H43 118.813 1.50 -RR2 C32 C33 C9D 120.143 1.50 -RR2 C32 C33 H44 119.987 1.50 -RR2 C9D C33 H44 119.870 1.53 -RR2 C33 C9D N 119.667 1.50 -RR2 C33 C9D C9C 118.940 1.50 -RR2 N C9D C9C 121.394 1.50 -RR2 C30 C9C C9D 119.003 1.50 -RR2 C30 C9C N29 119.603 1.50 -RR2 C9D C9C N29 121.394 1.50 -RR2 C9C N29 C8F 116.796 1.50 -RR2 C9D N C8G 116.796 1.50 -RR2 N C8G C8H 118.567 1.50 -RR2 N C8G C8F 121.811 1.50 -RR2 C8H C8G C8F 119.623 1.50 -RR2 C8G C8H C21 121.337 1.50 -RR2 C8G C8H C4C 120.424 1.50 -RR2 C21 C8H C4C 118.239 1.50 -RR2 C8H C4C N24 122.586 1.50 -RR2 C8H C4C C4D 119.954 1.50 -RR2 N24 C4C C4D 117.460 1.50 -RR2 C4C N24 C23 117.185 1.50 -RR2 N24 C23 C22 124.071 1.50 -RR2 N24 C23 H45 117.760 1.50 -RR2 C22 C23 H45 118.169 1.50 -RR2 C23 C22 C21 118.678 1.50 -RR2 C23 C22 H46 120.472 1.50 -RR2 C21 C22 H46 120.850 1.50 -RR2 C8H C21 C22 119.240 1.50 -RR2 C8H C21 H47 120.369 1.50 -RR2 C22 C21 H47 120.391 1.50 -RR2 N29 C8F C8G 121.811 1.50 -RR2 N29 C8F C8E 118.567 1.50 -RR2 C8G C8F C8E 119.623 1.50 -RR2 C8F C8E C4D 120.424 1.50 -RR2 C8F C8E C28 121.337 1.50 -RR2 C4D C8E C28 118.239 1.50 -RR2 C8E C4D C4C 119.954 1.50 -RR2 C8E C4D N25 122.586 1.50 -RR2 C4C C4D N25 117.460 1.50 -RR2 C8E C28 C27 119.240 1.50 -RR2 C8E C28 H48 120.369 1.50 -RR2 C27 C28 H48 120.391 1.50 -RR2 C28 C27 C26 118.678 1.50 -RR2 C28 C27 H49 120.850 1.50 -RR2 C26 C27 H49 120.472 1.50 -RR2 C27 C26 N25 124.071 1.50 -RR2 C27 C26 H50 118.169 1.50 -RR2 N25 C26 H50 117.760 1.50 -RR2 C4D N25 C26 117.185 1.50 -RR2 NA1 RU1 NB1 90.003 2.689 -RR2 NA1 RU1 N24 90.003 2.689 -RR2 NA1 RU1 N25 90.003 2.689 -RR2 NA1 RU1 NA2 90.003 2.689 -RR2 NA1 RU1 NB2 180.0 3.121 -RR2 NB1 RU1 N24 90.003 2.689 -RR2 NB1 RU1 N25 180.0 3.121 -RR2 NB1 RU1 NA2 90.003 2.689 -RR2 NB1 RU1 NB2 90.003 2.689 -RR2 N24 RU1 N25 90.003 2.689 -RR2 N24 RU1 NA2 180.0 3.121 -RR2 N24 RU1 NB2 90.003 2.689 -RR2 N25 RU1 NA2 90.003 2.689 -RR2 N25 RU1 NB2 90.003 2.689 -RR2 NA2 RU1 NB2 90.003 2.689 -RR2 NC1 RU2 ND1 90.003 2.689 -RR2 NC1 RU2 NC2 90.003 2.689 -RR2 NC1 RU2 ND2 90.003 2.689 -RR2 NC1 RU2 N4 90.003 2.689 -RR2 NC1 RU2 N5 180.0 3.121 -RR2 ND1 RU2 NC2 180.0 3.121 -RR2 ND1 RU2 ND2 90.003 2.689 -RR2 ND1 RU2 N4 90.003 2.689 -RR2 ND1 RU2 N5 90.003 2.689 -RR2 NC2 RU2 ND2 90.003 2.689 -RR2 NC2 RU2 N4 90.003 2.689 -RR2 NC2 RU2 N5 90.003 2.689 -RR2 ND2 RU2 N4 180.0 3.121 -RR2 ND2 RU2 N5 90.003 2.689 -RR2 N4 RU2 N5 90.003 2.689 +RR2 RU1 NA1 CA1 121.2295 5.0 +RR2 RU1 NA1 CA4 121.2295 5.0 +RR2 RU1 NA2 CA8 121.2295 5.0 +RR2 RU1 NA2 CAB 121.2295 5.0 +RR2 RU1 NB1 CB1 121.2295 5.0 +RR2 RU1 NB1 CB4 121.2295 5.0 +RR2 RU1 NB2 CBB 121.2295 5.0 +RR2 RU1 NB2 CB8 121.2295 5.0 +RR2 RU1 N24 C4C 121.4075 5.0 +RR2 RU1 N24 C23 121.4075 5.0 +RR2 RU1 N25 C4D 121.4075 5.0 +RR2 RU1 N25 C26 121.4075 5.0 +RR2 RU2 NC1 CC1 121.2295 5.0 +RR2 RU2 NC1 CC4 121.2295 5.0 +RR2 RU2 ND1 CD1 121.2295 5.0 +RR2 RU2 ND1 CD4 121.2295 5.0 +RR2 RU2 ND2 CD8 121.2295 5.0 +RR2 RU2 ND2 CDB 121.2295 5.0 +RR2 RU2 N4 C4A 121.4075 5.0 +RR2 RU2 N4 C3 121.4075 5.0 +RR2 RU2 NC2 CC8 121.2295 5.0 +RR2 RU2 NC2 CCB 121.2295 5.0 +RR2 RU2 N5 C4B 121.4075 5.0 +RR2 RU2 N5 C6 121.4075 5.0 +RR2 NA1 CA1 CA2 124.025 1.50 +RR2 NA1 CA1 H1 117.783 1.50 +RR2 CA2 CA1 H1 118.192 1.50 +RR2 CA1 CA2 CA3 118.847 1.50 +RR2 CA1 CA2 H2 120.469 1.50 +RR2 CA3 CA2 H2 120.684 1.50 +RR2 CA2 CA3 CA5 119.906 1.50 +RR2 CA2 CA3 H3 120.215 1.50 +RR2 CA5 CA3 H3 119.879 1.50 +RR2 CA1 NA1 CA4 117.541 1.50 +RR2 NA1 CA4 CA8 118.538 1.50 +RR2 NA1 CA4 CA5 122.294 1.50 +RR2 CA8 CA4 CA5 119.168 1.50 +RR2 CA3 CA5 CA4 117.382 1.50 +RR2 CA3 CA5 CA6 122.953 1.50 +RR2 CA4 CA5 CA6 119.665 1.50 +RR2 CA5 CA6 CA7 121.167 1.50 +RR2 CA5 CA6 H4 119.198 1.50 +RR2 CA7 CA6 H4 119.635 1.50 +RR2 CA6 CA7 CA9 121.167 1.50 +RR2 CA6 CA7 H5 119.635 1.50 +RR2 CA9 CA7 H5 119.198 1.50 +RR2 CA4 CA8 NA2 118.538 1.50 +RR2 CA4 CA8 CA9 119.168 1.50 +RR2 NA2 CA8 CA9 122.294 1.50 +RR2 CA8 NA2 CAB 117.541 1.50 +RR2 CA7 CA9 CA8 119.660 1.50 +RR2 CA7 CA9 CA0 122.953 1.50 +RR2 CA8 CA9 CA0 117.387 1.50 +RR2 CA9 CA0 CAA 119.906 1.50 +RR2 CA9 CA0 H6 119.879 1.50 +RR2 CAA CA0 H6 120.215 1.50 +RR2 CA0 CAA CAB 118.847 1.50 +RR2 CA0 CAA H7 120.684 1.50 +RR2 CAB CAA H7 120.469 1.50 +RR2 NA2 CAB CAA 124.025 1.50 +RR2 NA2 CAB H8 117.783 1.50 +RR2 CAA CAB H8 118.192 1.50 +RR2 NB1 CB1 CB2 124.025 1.50 +RR2 NB1 CB1 H9 117.783 1.50 +RR2 CB2 CB1 H9 118.192 1.50 +RR2 CB1 CB2 CB3 118.847 1.50 +RR2 CB1 CB2 H10 120.469 1.50 +RR2 CB3 CB2 H10 120.684 1.50 +RR2 CB2 CB3 CB5 119.906 1.50 +RR2 CB2 CB3 H11 120.215 1.50 +RR2 CB5 CB3 H11 119.879 1.50 +RR2 CB1 NB1 CB4 117.541 1.50 +RR2 NB1 CB4 CB8 118.538 1.50 +RR2 NB1 CB4 CB5 122.294 1.50 +RR2 CB8 CB4 CB5 119.168 1.50 +RR2 CB3 CB5 CB4 117.382 1.50 +RR2 CB3 CB5 CB6 122.953 1.50 +RR2 CB4 CB5 CB6 119.665 1.50 +RR2 CB5 CB6 CB7 121.167 1.50 +RR2 CB5 CB6 H12 119.198 1.50 +RR2 CB7 CB6 H12 119.635 1.50 +RR2 CB6 CB7 CB9 121.167 1.50 +RR2 CB6 CB7 H13 119.635 1.50 +RR2 CB9 CB7 H13 119.198 1.50 +RR2 CB4 CB8 CB9 119.168 1.50 +RR2 CB4 CB8 NB2 118.538 1.50 +RR2 CB9 CB8 NB2 122.294 1.50 +RR2 CBB NB2 CB8 117.541 1.50 +RR2 CB8 CB9 CB0 117.382 1.50 +RR2 CB8 CB9 CB7 119.665 1.50 +RR2 CB0 CB9 CB7 122.953 1.50 +RR2 CB9 CB0 CBA 119.906 1.50 +RR2 CB9 CB0 H14 119.879 1.50 +RR2 CBA CB0 H14 120.215 1.50 +RR2 CB0 CBA CBB 118.847 1.50 +RR2 CB0 CBA H15 120.684 1.50 +RR2 CBB CBA H15 120.469 1.50 +RR2 NB2 CBB CBA 124.025 1.50 +RR2 NB2 CBB H16 117.783 1.50 +RR2 CBA CBB H16 118.192 1.50 +RR2 NC1 CC1 CC2 124.025 1.50 +RR2 NC1 CC1 H17 117.783 1.50 +RR2 CC2 CC1 H17 118.192 1.50 +RR2 CC3 CC2 CC1 118.847 1.50 +RR2 CC3 CC2 H18 120.684 1.50 +RR2 CC1 CC2 H18 120.469 1.50 +RR2 CC2 CC3 CC5 119.906 1.50 +RR2 CC2 CC3 H19 120.215 1.50 +RR2 CC5 CC3 H19 119.879 1.50 +RR2 CC1 NC1 CC4 117.541 1.50 +RR2 NC1 CC4 CC8 118.538 1.50 +RR2 NC1 CC4 CC5 122.294 1.50 +RR2 CC8 CC4 CC5 119.168 1.50 +RR2 CC3 CC5 CC6 122.948 1.50 +RR2 CC3 CC5 CC4 117.387 1.50 +RR2 CC6 CC5 CC4 119.665 1.50 +RR2 CC5 CC6 CC7 121.167 1.50 +RR2 CC5 CC6 H20 119.198 1.50 +RR2 CC7 CC6 H20 119.635 1.50 +RR2 CC6 CC7 CC9 121.167 1.50 +RR2 CC6 CC7 H21 119.635 1.50 +RR2 CC9 CC7 H21 119.198 1.50 +RR2 CC4 CC8 CC9 119.168 1.50 +RR2 CC4 CC8 NC2 118.538 1.50 +RR2 CC9 CC8 NC2 122.294 1.50 +RR2 CC8 NC2 CCB 117.541 1.50 +RR2 CC7 CC9 CC8 119.660 1.50 +RR2 CC7 CC9 CC0 122.953 1.50 +RR2 CC8 CC9 CC0 117.387 1.50 +RR2 CC9 CC0 CCA 119.906 1.50 +RR2 CC9 CC0 H22 119.879 1.50 +RR2 CCA CC0 H22 120.215 1.50 +RR2 CC0 CCA CCB 118.847 1.50 +RR2 CC0 CCA H23 120.684 1.50 +RR2 CCB CCA H23 120.469 1.50 +RR2 NC2 CCB CCA 124.025 1.50 +RR2 NC2 CCB H24 117.783 1.50 +RR2 CCA CCB H24 118.192 1.50 +RR2 ND1 CD1 CD2 124.025 1.50 +RR2 ND1 CD1 H25 117.783 1.50 +RR2 CD2 CD1 H25 118.192 1.50 +RR2 CD1 CD2 CD3 118.847 1.50 +RR2 CD1 CD2 H26 120.469 1.50 +RR2 CD3 CD2 H26 120.684 1.50 +RR2 CD2 CD3 CD5 119.906 1.50 +RR2 CD2 CD3 H27 120.215 1.50 +RR2 CD5 CD3 H27 119.879 1.50 +RR2 CD1 ND1 CD4 117.541 1.50 +RR2 ND1 CD4 CD8 118.538 1.50 +RR2 ND1 CD4 CD5 122.294 1.50 +RR2 CD8 CD4 CD5 119.168 1.50 +RR2 CD3 CD5 CD4 117.382 1.50 +RR2 CD3 CD5 CD6 122.953 1.50 +RR2 CD4 CD5 CD6 119.665 1.50 +RR2 CD5 CD6 CD7 121.167 1.50 +RR2 CD5 CD6 H28 119.198 1.50 +RR2 CD7 CD6 H28 119.635 1.50 +RR2 CD6 CD7 CD9 121.167 1.50 +RR2 CD6 CD7 H29 119.635 1.50 +RR2 CD9 CD7 H29 119.198 1.50 +RR2 CD4 CD8 ND2 118.538 1.50 +RR2 CD4 CD8 CD9 119.168 1.50 +RR2 ND2 CD8 CD9 122.294 1.50 +RR2 CD8 ND2 CDB 117.541 1.50 +RR2 CD7 CD9 CD8 119.660 1.50 +RR2 CD7 CD9 CD0 122.953 1.50 +RR2 CD8 CD9 CD0 117.387 1.50 +RR2 CD9 CD0 CDA 119.906 1.50 +RR2 CD9 CD0 H30 119.879 1.50 +RR2 CDA CD0 H30 120.215 1.50 +RR2 CD0 CDA CDB 118.847 1.50 +RR2 CD0 CDA H31 120.684 1.50 +RR2 CDB CDA H31 120.469 1.50 +RR2 ND2 CDB CDA 124.025 1.50 +RR2 ND2 CDB H32 117.783 1.50 +RR2 CDA CDB H32 118.192 1.50 +RR2 C31 C11 C10 118.434 3.00 +RR2 C31 C11 C12 123.174 3.00 +RR2 C10 C11 C12 118.391 1.50 +RR2 C11 C10 C9A 121.563 1.50 +RR2 C11 C10 H33 119.412 1.50 +RR2 C9A C10 H33 119.025 1.50 +RR2 C11 C12 C13 121.959 1.50 +RR2 C11 C12 H34 119.228 1.50 +RR2 C13 C12 H34 118.813 1.50 +RR2 C12 C13 C9B 120.143 1.50 +RR2 C12 C13 H35 119.987 1.50 +RR2 C9B C13 H35 119.870 1.53 +RR2 C13 C9B C9A 118.940 1.50 +RR2 C13 C9B N14 119.667 1.50 +RR2 C9A C9B N14 121.394 1.50 +RR2 C9B C9A C10 119.003 1.50 +RR2 C9B C9A N9 121.394 1.50 +RR2 C10 C9A N9 119.603 1.50 +RR2 C9A N9 C8B 116.796 1.50 +RR2 C9B N14 C8C 116.796 1.50 +RR2 N14 C8C C8B 121.811 1.50 +RR2 N14 C8C C8D 118.567 1.50 +RR2 C8B C8C C8D 119.623 1.50 +RR2 C8C C8D C4A 120.424 1.50 +RR2 C8C C8D C1 121.337 1.50 +RR2 C4A C8D C1 118.239 1.50 +RR2 C8D C4A C4B 119.954 1.50 +RR2 C8D C4A N4 122.586 1.50 +RR2 C4B C4A N4 117.460 1.50 +RR2 C4A N4 C3 117.185 1.50 +RR2 C2 C3 N4 124.071 1.50 +RR2 C2 C3 H36 118.169 1.50 +RR2 N4 C3 H36 117.760 1.50 +RR2 C3 C2 C1 118.678 1.50 +RR2 C3 C2 H37 120.472 1.50 +RR2 C1 C2 H37 120.850 1.50 +RR2 C2 C1 C8D 119.240 1.50 +RR2 C2 C1 H38 120.391 1.50 +RR2 C8D C1 H38 120.369 1.50 +RR2 C8C C8B N9 121.811 1.50 +RR2 C8C C8B C8A 119.623 1.50 +RR2 N9 C8B C8A 118.567 1.50 +RR2 C8B C8A C8 121.337 1.50 +RR2 C8B C8A C4B 120.424 1.50 +RR2 C8 C8A C4B 118.239 1.50 +RR2 C4A C4B C8A 119.954 1.50 +RR2 C4A C4B N5 117.460 1.50 +RR2 C8A C4B N5 122.586 1.50 +RR2 C8A C8 C7 119.240 1.50 +RR2 C8A C8 H39 120.369 1.50 +RR2 C7 C8 H39 120.391 1.50 +RR2 C8 C7 C6 118.678 1.50 +RR2 C8 C7 H40 120.850 1.50 +RR2 C6 C7 H40 120.472 1.50 +RR2 C7 C6 N5 124.071 1.50 +RR2 C7 C6 H41 118.169 1.50 +RR2 N5 C6 H41 117.760 1.50 +RR2 C4B N5 C6 117.185 1.50 +RR2 C11 C31 C32 123.174 3.00 +RR2 C11 C31 C30 118.434 3.00 +RR2 C32 C31 C30 118.391 1.50 +RR2 C31 C30 C9C 121.563 1.50 +RR2 C31 C30 H42 119.412 1.50 +RR2 C9C C30 H42 119.025 1.50 +RR2 C31 C32 C33 121.959 1.50 +RR2 C31 C32 H43 119.228 1.50 +RR2 C33 C32 H43 118.813 1.50 +RR2 C32 C33 C9D 120.143 1.50 +RR2 C32 C33 H44 119.987 1.50 +RR2 C9D C33 H44 119.870 1.53 +RR2 C33 C9D N 119.667 1.50 +RR2 C33 C9D C9C 118.940 1.50 +RR2 N C9D C9C 121.394 1.50 +RR2 C30 C9C C9D 119.003 1.50 +RR2 C30 C9C N29 119.603 1.50 +RR2 C9D C9C N29 121.394 1.50 +RR2 C9C N29 C8F 116.796 1.50 +RR2 C9D N C8G 116.796 1.50 +RR2 N C8G C8H 118.567 1.50 +RR2 N C8G C8F 121.811 1.50 +RR2 C8H C8G C8F 119.623 1.50 +RR2 C8G C8H C21 121.337 1.50 +RR2 C8G C8H C4C 120.424 1.50 +RR2 C21 C8H C4C 118.239 1.50 +RR2 C8H C4C N24 122.586 1.50 +RR2 C8H C4C C4D 119.954 1.50 +RR2 N24 C4C C4D 117.460 1.50 +RR2 C4C N24 C23 117.185 1.50 +RR2 N24 C23 C22 124.071 1.50 +RR2 N24 C23 H45 117.760 1.50 +RR2 C22 C23 H45 118.169 1.50 +RR2 C23 C22 C21 118.678 1.50 +RR2 C23 C22 H46 120.472 1.50 +RR2 C21 C22 H46 120.850 1.50 +RR2 C8H C21 C22 119.240 1.50 +RR2 C8H C21 H47 120.369 1.50 +RR2 C22 C21 H47 120.391 1.50 +RR2 N29 C8F C8G 121.811 1.50 +RR2 N29 C8F C8E 118.567 1.50 +RR2 C8G C8F C8E 119.623 1.50 +RR2 C8F C8E C4D 120.424 1.50 +RR2 C8F C8E C28 121.337 1.50 +RR2 C4D C8E C28 118.239 1.50 +RR2 C8E C4D C4C 119.954 1.50 +RR2 C8E C4D N25 122.586 1.50 +RR2 C4C C4D N25 117.460 1.50 +RR2 C8E C28 C27 119.240 1.50 +RR2 C8E C28 H48 120.369 1.50 +RR2 C27 C28 H48 120.391 1.50 +RR2 C28 C27 C26 118.678 1.50 +RR2 C28 C27 H49 120.850 1.50 +RR2 C26 C27 H49 120.472 1.50 +RR2 C27 C26 N25 124.071 1.50 +RR2 C27 C26 H50 118.169 1.50 +RR2 N25 C26 H50 117.760 1.50 +RR2 C4D N25 C26 117.185 1.50 +RR2 NA1 RU1 NA2 90.0 2.69 +RR2 NA1 RU1 NB1 90.0 2.69 +RR2 NA1 RU1 NB2 180.0 3.12 +RR2 NA1 RU1 N24 90.0 2.69 +RR2 NA1 RU1 N25 90.0 2.69 +RR2 NA2 RU1 NB1 90.0 2.69 +RR2 NA2 RU1 NB2 90.0 2.69 +RR2 NA2 RU1 N24 180.0 3.12 +RR2 NA2 RU1 N25 90.0 2.69 +RR2 NB1 RU1 NB2 90.0 2.69 +RR2 NB1 RU1 N24 90.0 2.69 +RR2 NB1 RU1 N25 180.0 3.12 +RR2 NB2 RU1 N24 90.0 2.69 +RR2 NB2 RU1 N25 90.0 2.69 +RR2 N24 RU1 N25 90.0 2.69 +RR2 NC1 RU2 ND1 90.0 2.69 +RR2 NC1 RU2 ND2 90.0 2.69 +RR2 NC1 RU2 N4 90.0 2.69 +RR2 NC1 RU2 NC2 90.0 2.69 +RR2 NC1 RU2 N5 180.0 3.12 +RR2 ND1 RU2 ND2 90.0 2.69 +RR2 ND1 RU2 N4 90.0 2.69 +RR2 ND1 RU2 NC2 180.0 3.12 +RR2 ND1 RU2 N5 90.0 2.69 +RR2 ND2 RU2 N4 180.0 3.12 +RR2 ND2 RU2 NC2 90.0 2.69 +RR2 ND2 RU2 N5 90.0 2.69 +RR2 N4 RU2 NC2 90.0 2.69 +RR2 N4 RU2 N5 90.0 2.69 +RR2 NC2 RU2 N5 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -835,214 +858,177 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RR2 const_359 NA1 CA1 CA2 CA3 0.000 0.0 1 -RR2 const_362 H1 CA1 CA2 H2 0.000 0.0 1 -RR2 const_171 CA2 CA1 NA1 CA4 0.000 0.0 1 -RR2 const_167 CAA CA0 CA9 CA8 0.000 0.0 1 -RR2 const_170 H6 CA0 CA9 CA7 0.000 0.0 1 -RR2 const_163 CA9 CA0 CAA CAB 0.000 0.0 1 -RR2 const_166 H6 CA0 CAA H7 0.000 0.0 1 -RR2 const_159 CA0 CAA CAB NA2 0.000 0.0 1 -RR2 const_162 H7 CAA CAB H8 0.000 0.0 1 -RR2 const_363 NB1 CB1 CB2 CB3 0.000 0.0 1 -RR2 const_366 H9 CB1 CB2 H10 0.000 0.0 1 -RR2 const_225 CB2 CB1 NB1 CB4 0.000 0.0 1 -RR2 const_237 CB1 CB2 CB3 CB5 0.000 0.0 1 -RR2 const_240 H10 CB2 CB3 H11 0.000 0.0 1 -RR2 const_233 CB2 CB3 CB5 CB4 0.000 0.0 1 -RR2 const_236 H11 CB3 CB5 CB6 0.000 0.0 1 -RR2 const_227 CB5 CB4 NB1 CB1 0.000 0.0 1 -RR2 const_229 NB1 CB4 CB5 CB3 0.000 0.0 1 -RR2 const_232 CB8 CB4 CB5 CB6 0.000 0.0 1 -RR2 const_241 CB5 CB4 CB8 CB9 0.000 0.0 1 -RR2 const_244 NB1 CB4 CB8 NB2 0.000 0.0 1 -RR2 const_253 CB4 CB5 CB6 CB7 0.000 0.0 1 -RR2 const_256 CB3 CB5 CB6 H12 0.000 0.0 1 -RR2 const_183 CA1 CA2 CA3 CA5 0.000 0.0 1 -RR2 const_186 H2 CA2 CA3 H3 0.000 0.0 1 -RR2 const_249 CB5 CB6 CB7 CB9 0.000 0.0 1 -RR2 const_252 H12 CB6 CB7 H13 0.000 0.0 1 -RR2 const_245 CB6 CB7 CB9 CB8 0.000 0.0 1 -RR2 const_248 H13 CB7 CB9 CB0 0.000 0.0 1 -RR2 const_367 CB9 CB8 NB2 CBB 0.000 0.0 1 -RR2 const_207 CB4 CB8 CB9 CB7 0.000 0.0 1 -RR2 const_210 NB2 CB8 CB9 CB0 0.000 0.0 1 -RR2 const_223 CBA CBB NB2 CB8 0.000 0.0 1 -RR2 const_211 CBA CB0 CB9 CB8 0.000 0.0 1 -RR2 const_214 H14 CB0 CB9 CB7 0.000 0.0 1 -RR2 const_215 CB9 CB0 CBA CBB 0.000 0.0 1 -RR2 const_218 H14 CB0 CBA H15 0.000 0.0 1 -RR2 const_219 CB0 CBA CBB NB2 0.000 0.0 1 -RR2 const_222 H15 CBA CBB H16 0.000 0.0 1 -RR2 const_369 NC1 CC1 CC2 CC3 0.000 0.0 1 -RR2 const_372 H17 CC1 CC2 H18 0.000 0.0 1 -RR2 const_275 CC2 CC1 NC1 CC4 0.000 0.0 1 -RR2 const_287 CC1 CC2 CC3 CC5 0.000 0.0 1 -RR2 const_290 H18 CC2 CC3 H19 0.000 0.0 1 -RR2 const_179 CA2 CA3 CA5 CA4 0.000 0.0 1 -RR2 const_182 H3 CA3 CA5 CA6 0.000 0.0 1 -RR2 const_283 CC2 CC3 CC5 CC4 0.000 0.0 1 -RR2 const_286 H19 CC3 CC5 CC6 0.000 0.0 1 -RR2 const_277 CC5 CC4 NC1 CC1 0.000 0.0 1 -RR2 const_279 NC1 CC4 CC5 CC3 0.000 0.0 1 -RR2 const_282 CC8 CC4 CC5 CC6 0.000 0.0 1 -RR2 const_291 CC5 CC4 CC8 CC9 0.000 0.0 1 -RR2 const_294 NC1 CC4 CC8 NC2 0.000 0.0 1 -RR2 const_303 CC4 CC5 CC6 CC7 0.000 0.0 1 -RR2 const_306 CC3 CC5 CC6 H20 0.000 0.0 1 -RR2 const_299 CC5 CC6 CC7 CC9 0.000 0.0 1 -RR2 const_302 H20 CC6 CC7 H21 0.000 0.0 1 -RR2 const_295 CC6 CC7 CC9 CC8 0.000 0.0 1 -RR2 const_298 H21 CC7 CC9 CC0 0.000 0.0 1 -RR2 const_373 CC9 CC8 NC2 CCB 0.000 0.0 1 -RR2 const_257 CC4 CC8 CC9 CC7 0.000 0.0 1 -RR2 const_260 NC2 CC8 CC9 CC0 0.000 0.0 1 -RR2 const_273 CCA CCB NC2 CC8 0.000 0.0 1 -RR2 const_261 CCA CC0 CC9 CC8 0.000 0.0 1 -RR2 const_264 H22 CC0 CC9 CC7 0.000 0.0 1 -RR2 const_265 CC9 CC0 CCA CCB 0.000 0.0 1 -RR2 const_268 H22 CC0 CCA H23 0.000 0.0 1 -RR2 const_173 CA5 CA4 NA1 CA1 0.000 0.0 1 -RR2 const_269 CC0 CCA CCB NC2 0.000 0.0 1 -RR2 const_272 H23 CCA CCB H24 0.000 0.0 1 -RR2 const_375 ND1 CD1 CD2 CD3 0.000 0.0 1 -RR2 const_378 H25 CD1 CD2 H26 0.000 0.0 1 -RR2 const_323 CD2 CD1 ND1 CD4 0.000 0.0 1 -RR2 const_335 CD1 CD2 CD3 CD5 0.000 0.0 1 -RR2 const_338 H26 CD2 CD3 H27 0.000 0.0 1 -RR2 const_331 CD2 CD3 CD5 CD4 0.000 0.0 1 -RR2 const_334 H27 CD3 CD5 CD6 0.000 0.0 1 -RR2 const_325 CD5 CD4 ND1 CD1 0.000 0.0 1 -RR2 const_327 ND1 CD4 CD5 CD3 0.000 0.0 1 -RR2 const_330 CD8 CD4 CD5 CD6 0.000 0.0 1 -RR2 const_339 CD5 CD4 CD8 CD9 0.000 0.0 1 -RR2 const_342 ND1 CD4 CD8 ND2 0.000 0.0 1 -RR2 const_355 CD4 CD5 CD6 CD7 0.000 0.0 1 -RR2 const_358 CD3 CD5 CD6 H28 0.000 0.0 1 -RR2 const_351 CD5 CD6 CD7 CD9 0.000 0.0 1 -RR2 const_354 H28 CD6 CD7 H29 0.000 0.0 1 -RR2 const_347 CD6 CD7 CD9 CD8 0.000 0.0 1 -RR2 const_350 H29 CD7 CD9 CD0 0.000 0.0 1 -RR2 const_175 NA1 CA4 CA5 CA3 0.000 0.0 1 -RR2 const_178 CA8 CA4 CA5 CA6 0.000 0.0 1 -RR2 const_187 CA5 CA4 CA8 CA9 0.000 0.0 1 -RR2 const_190 NA1 CA4 CA8 NA2 0.000 0.0 1 -RR2 const_307 CD9 CD8 ND2 CDB 0.000 0.0 1 -RR2 const_343 CD4 CD8 CD9 CD7 0.000 0.0 1 -RR2 const_346 ND2 CD8 CD9 CD0 0.000 0.0 1 -RR2 const_309 CDA CDB ND2 CD8 0.000 0.0 1 -RR2 const_319 CDA CD0 CD9 CD8 0.000 0.0 1 -RR2 const_322 H30 CD0 CD9 CD7 0.000 0.0 1 -RR2 const_315 CD9 CD0 CDA CDB 0.000 0.0 1 -RR2 const_318 H30 CD0 CDA H31 0.000 0.0 1 -RR2 const_311 CD0 CDA CDB ND2 0.000 0.0 1 -RR2 const_314 H31 CDA CDB H32 0.000 0.0 1 -RR2 const_sp2_sp2_1 C9A C10 C11 C12 0.000 0.0 1 -RR2 const_sp2_sp2_4 H33 C10 C11 C31 0.000 0.0 1 -RR2 const_383 C10 C11 C12 C13 0.000 0.0 1 -RR2 const_386 C31 C11 C12 H34 0.000 0.0 1 -RR2 sp2_sp2_379 C10 C11 C31 C32 180.000 5.0 2 -RR2 sp2_sp2_382 C12 C11 C31 C30 180.000 5.0 2 -RR2 const_sp2_sp2_5 C11 C10 C9A C9B 0.000 0.0 1 -RR2 const_sp2_sp2_8 H33 C10 C9A N9 0.000 0.0 1 -RR2 const_17 C11 C12 C13 C9B 0.000 0.0 1 -RR2 const_20 H34 C12 C13 H35 0.000 0.0 1 -RR2 const_13 C12 C13 C9B C9A 0.000 0.0 1 -RR2 const_16 H35 C13 C9B N14 0.000 0.0 1 -RR2 const_203 CA4 CA5 CA6 CA7 0.000 0.0 1 -RR2 const_206 CA3 CA5 CA6 H4 0.000 0.0 1 -RR2 const_sp2_sp2_9 C10 C9A C9B C13 0.000 0.0 1 -RR2 const_12 N9 C9A C9B N14 0.000 0.0 1 -RR2 const_387 C9A C9B N14 C8C 0.000 0.0 1 -RR2 const_137 C9B C9A N9 C8B 0.000 0.0 1 -RR2 const_139 C8C C8B N9 C9A 0.000 0.0 1 -RR2 const_141 C8B C8C N14 C9B 0.000 0.0 1 -RR2 const_389 C8B C8C C8D C4A 0.000 0.0 1 -RR2 const_392 N14 C8C C8D C1 0.000 0.0 1 -RR2 const_89 N9 C8B C8C N14 0.000 0.0 1 -RR2 const_92 C8A C8B C8C C8D 0.000 0.0 1 -RR2 const_21 C4B C4A C8D C8C 0.000 0.0 1 -RR2 const_24 N4 C4A C8D C1 0.000 0.0 1 -RR2 const_393 C2 C1 C8D C4A 0.000 0.0 1 -RR2 const_396 H38 C1 C8D C8C 0.000 0.0 1 -RR2 const_25 C8D C4A N4 C3 0.000 0.0 1 -RR2 const_101 C8D C4A C4B C8A 0.000 0.0 1 -RR2 const_104 N4 C4A C4B N5 0.000 0.0 1 -RR2 const_27 C2 C3 N4 C4A 0.000 0.0 1 -RR2 const_29 C1 C2 C3 N4 0.000 0.0 1 -RR2 const_32 H37 C2 C3 H36 0.000 0.0 1 -RR2 const_33 C8D C1 C2 C3 0.000 0.0 1 -RR2 const_36 H38 C1 C2 H37 0.000 0.0 1 -RR2 const_199 CA5 CA6 CA7 CA9 0.000 0.0 1 -RR2 const_202 H4 CA6 CA7 H5 0.000 0.0 1 -RR2 const_93 C4B C8A C8B C8C 0.000 0.0 1 -RR2 const_96 C8 C8A C8B N9 0.000 0.0 1 -RR2 const_97 C4A C4B C8A C8B 0.000 0.0 1 -RR2 const_100 N5 C4B C8A C8 0.000 0.0 1 -RR2 const_105 C7 C8 C8A C4B 0.000 0.0 1 -RR2 const_108 H39 C8 C8A C8B 0.000 0.0 1 -RR2 const_119 C8A C4B N5 C6 0.000 0.0 1 -RR2 const_109 C6 C7 C8 C8A 0.000 0.0 1 -RR2 const_112 H40 C7 C8 H39 0.000 0.0 1 -RR2 const_113 N5 C6 C7 C8 0.000 0.0 1 -RR2 const_116 H41 C6 C7 H40 0.000 0.0 1 -RR2 const_117 C7 C6 N5 C4B 0.000 0.0 1 -RR2 const_397 C9C C30 C31 C32 0.000 0.0 1 -RR2 const_400 H42 C30 C31 C11 0.000 0.0 1 -RR2 const_69 C30 C31 C32 C33 0.000 0.0 1 -RR2 const_72 C11 C31 C32 H43 0.000 0.0 1 -RR2 const_85 C31 C30 C9C C9D 0.000 0.0 1 -RR2 const_88 H42 C30 C9C N29 0.000 0.0 1 -RR2 const_195 CA6 CA7 CA9 CA8 0.000 0.0 1 -RR2 const_198 H5 CA7 CA9 CA0 0.000 0.0 1 -RR2 const_73 C31 C32 C33 C9D 0.000 0.0 1 -RR2 const_76 H43 C32 C33 H44 0.000 0.0 1 -RR2 const_77 C32 C33 C9D C9C 0.000 0.0 1 -RR2 const_80 H44 C33 C9D N 0.000 0.0 1 -RR2 const_81 C30 C9C C9D C33 0.000 0.0 1 -RR2 const_84 N29 C9C C9D N 0.000 0.0 1 -RR2 const_143 C9C C9D N C8G 0.000 0.0 1 -RR2 const_153 C9D C9C N29 C8F 0.000 0.0 1 -RR2 const_151 C8G C8F N29 C9C 0.000 0.0 1 -RR2 const_145 C8F C8G N C9D 0.000 0.0 1 -RR2 const_121 C8F C8G C8H C4C 0.000 0.0 1 -RR2 const_124 N C8G C8H C21 0.000 0.0 1 -RR2 const_147 N29 C8F C8G N 0.000 0.0 1 -RR2 const_150 C8E C8F C8G C8H 0.000 0.0 1 -RR2 const_125 N24 C4C C8H C21 0.000 0.0 1 -RR2 const_128 C4D C4C C8H C8G 0.000 0.0 1 -RR2 const_37 C22 C21 C8H C4C 0.000 0.0 1 -RR2 const_40 H47 C21 C8H C8G 0.000 0.0 1 -RR2 const_51 C8H C4C N24 C23 0.000 0.0 1 -RR2 const_129 C8H C4C C4D C8E 0.000 0.0 1 -RR2 const_132 N24 C4C C4D N25 0.000 0.0 1 -RR2 const_49 C22 C23 N24 C4C 0.000 0.0 1 -RR2 const_191 CA4 CA8 CA9 CA7 0.000 0.0 1 -RR2 const_194 NA2 CA8 CA9 CA0 0.000 0.0 1 -RR2 const_155 CA9 CA8 NA2 CAB 0.000 0.0 1 -RR2 const_45 C21 C22 C23 N24 0.000 0.0 1 -RR2 const_48 H46 C22 C23 H45 0.000 0.0 1 -RR2 const_41 C8H C21 C22 C23 0.000 0.0 1 -RR2 const_44 H47 C21 C22 H46 0.000 0.0 1 -RR2 const_133 C4D C8E C8F C8G 0.000 0.0 1 -RR2 const_136 C28 C8E C8F N29 0.000 0.0 1 -RR2 const_53 C4C C4D C8E C8F 0.000 0.0 1 -RR2 const_56 N25 C4D C8E C28 0.000 0.0 1 -RR2 const_401 C27 C28 C8E C4D 0.000 0.0 1 -RR2 const_404 H48 C28 C8E C8F 0.000 0.0 1 -RR2 const_57 C8E C4D N25 C26 0.000 0.0 1 -RR2 const_65 C26 C27 C28 C8E 0.000 0.0 1 -RR2 const_68 H49 C27 C28 H48 0.000 0.0 1 -RR2 const_61 N25 C26 C27 C28 0.000 0.0 1 -RR2 const_64 H50 C26 C27 H49 0.000 0.0 1 -RR2 const_59 C27 C26 N25 C4D 0.000 0.0 1 -RR2 const_157 CAA CAB NA2 CA8 0.000 0.0 1 +RR2 const_0 NA1 CA1 CA2 CA3 0.000 0.0 1 +RR2 const_1 CA2 CA1 NA1 CA4 0.000 0.0 1 +RR2 const_2 CAA CA0 CA9 CA7 180.000 0.0 1 +RR2 const_3 CA9 CA0 CAA CAB 0.000 0.0 1 +RR2 const_4 CA0 CAA CAB NA2 0.000 0.0 1 +RR2 const_5 NB1 CB1 CB2 CB3 0.000 0.0 1 +RR2 const_6 CB2 CB1 NB1 CB4 0.000 0.0 1 +RR2 const_7 CB1 CB2 CB3 CB5 0.000 0.0 1 +RR2 const_8 CB2 CB3 CB5 CB4 0.000 0.0 1 +RR2 const_9 CB8 CB4 NB1 CB1 180.000 0.0 1 +RR2 const_10 NB1 CB4 CB5 CB3 0.000 0.0 1 +RR2 const_11 NB1 CB4 CB8 CB9 180.000 0.0 1 +RR2 const_12 CB3 CB5 CB6 CB7 180.000 0.0 1 +RR2 const_13 CA1 CA2 CA3 CA5 0.000 0.0 1 +RR2 const_14 CB5 CB6 CB7 CB9 0.000 0.0 1 +RR2 const_15 CB6 CB7 CB9 CB8 0.000 0.0 1 +RR2 const_16 CB4 CB8 NB2 CBB 180.000 0.0 1 +RR2 const_17 CB4 CB8 CB9 CB0 180.000 0.0 1 +RR2 const_18 CBA CBB NB2 CB8 0.000 0.0 1 +RR2 const_19 CBA CB0 CB9 CB8 0.000 0.0 1 +RR2 const_20 CB9 CB0 CBA CBB 0.000 0.0 1 +RR2 const_21 CB0 CBA CBB NB2 0.000 0.0 1 +RR2 const_22 NC1 CC1 CC2 CC3 0.000 0.0 1 +RR2 const_23 CC2 CC1 NC1 CC4 0.000 0.0 1 +RR2 const_24 CC1 CC2 CC3 CC5 0.000 0.0 1 +RR2 const_25 CA2 CA3 CA5 CA4 0.000 0.0 1 +RR2 const_26 CC2 CC3 CC5 CC6 180.000 0.0 1 +RR2 const_27 CC8 CC4 NC1 CC1 180.000 0.0 1 +RR2 const_28 NC1 CC4 CC5 CC3 0.000 0.0 1 +RR2 const_29 NC1 CC4 CC8 CC9 180.000 0.0 1 +RR2 const_30 CC3 CC5 CC6 CC7 180.000 0.0 1 +RR2 const_31 CC5 CC6 CC7 CC9 0.000 0.0 1 +RR2 const_32 CC6 CC7 CC9 CC8 0.000 0.0 1 +RR2 const_33 CC4 CC8 NC2 CCB 180.000 0.0 1 +RR2 const_34 CC4 CC8 CC9 CC7 0.000 0.0 1 +RR2 const_35 CCA CCB NC2 CC8 0.000 0.0 1 +RR2 const_36 CCA CC0 CC9 CC7 180.000 0.0 1 +RR2 const_37 CC9 CC0 CCA CCB 0.000 0.0 1 +RR2 const_38 CA8 CA4 NA1 CA1 180.000 0.0 1 +RR2 const_39 CC0 CCA CCB NC2 0.000 0.0 1 +RR2 const_40 ND1 CD1 CD2 CD3 0.000 0.0 1 +RR2 const_41 CD2 CD1 ND1 CD4 0.000 0.0 1 +RR2 const_42 CD1 CD2 CD3 CD5 0.000 0.0 1 +RR2 const_43 CD2 CD3 CD5 CD4 0.000 0.0 1 +RR2 const_44 CD8 CD4 ND1 CD1 180.000 0.0 1 +RR2 const_45 ND1 CD4 CD5 CD3 0.000 0.0 1 +RR2 const_46 ND1 CD4 CD8 ND2 0.000 0.0 1 +RR2 const_47 CD3 CD5 CD6 CD7 180.000 0.0 1 +RR2 const_48 CD5 CD6 CD7 CD9 0.000 0.0 1 +RR2 const_49 CD6 CD7 CD9 CD8 0.000 0.0 1 +RR2 const_50 NA1 CA4 CA5 CA3 0.000 0.0 1 +RR2 const_51 NA1 CA4 CA8 NA2 0.000 0.0 1 +RR2 const_52 CD4 CD8 ND2 CDB 180.000 0.0 1 +RR2 const_53 CD4 CD8 CD9 CD7 0.000 0.0 1 +RR2 const_54 CDA CDB ND2 CD8 0.000 0.0 1 +RR2 const_55 CDA CD0 CD9 CD7 180.000 0.0 1 +RR2 const_56 CD9 CD0 CDA CDB 0.000 0.0 1 +RR2 const_57 CD0 CDA CDB ND2 0.000 0.0 1 +RR2 const_58 C9A C10 C11 C31 180.000 0.0 1 +RR2 const_59 C31 C11 C12 C13 180.000 0.0 1 +RR2 sp2_sp2_1 C10 C11 C31 C32 180.000 5.0 2 +RR2 const_60 C11 C10 C9A C9B 0.000 0.0 1 +RR2 const_61 C11 C12 C13 C9B 0.000 0.0 1 +RR2 const_62 C12 C13 C9B C9A 0.000 0.0 1 +RR2 const_63 CA3 CA5 CA6 CA7 180.000 0.0 1 +RR2 const_64 C10 C9A C9B C13 0.000 0.0 1 +RR2 const_65 C13 C9B N14 C8C 180.000 0.0 1 +RR2 const_66 C9B C9A N9 C8B 0.000 0.0 1 +RR2 const_67 C8C C8B N9 C9A 0.000 0.0 1 +RR2 const_68 C8B C8C N14 C9B 0.000 0.0 1 +RR2 const_69 N14 C8C C8D C4A 180.000 0.0 1 +RR2 const_70 N9 C8B C8C N14 0.000 0.0 1 +RR2 const_71 C4B C4A C8D C8C 0.000 0.0 1 +RR2 const_72 C2 C1 C8D C8C 180.000 0.0 1 +RR2 const_73 C8D C4A N4 C3 0.000 0.0 1 +RR2 const_74 C8D C4A C4B C8A 0.000 0.0 1 +RR2 const_75 C2 C3 N4 C4A 0.000 0.0 1 +RR2 const_76 C1 C2 C3 N4 0.000 0.0 1 +RR2 const_77 C8D C1 C2 C3 0.000 0.0 1 +RR2 const_78 CA5 CA6 CA7 CA9 0.000 0.0 1 +RR2 const_79 C8 C8A C8B C8C 180.000 0.0 1 +RR2 const_80 C4A C4B C8A C8B 0.000 0.0 1 +RR2 const_81 C7 C8 C8A C8B 180.000 0.0 1 +RR2 const_82 C4A C4B N5 C6 180.000 0.0 1 +RR2 const_83 C6 C7 C8 C8A 0.000 0.0 1 +RR2 const_84 N5 C6 C7 C8 0.000 0.0 1 +RR2 const_85 C7 C6 N5 C4B 0.000 0.0 1 +RR2 const_86 C9C C30 C31 C11 180.000 0.0 1 +RR2 const_87 C11 C31 C32 C33 180.000 0.0 1 +RR2 const_88 C31 C30 C9C C9D 0.000 0.0 1 +RR2 const_89 CA6 CA7 CA9 CA8 0.000 0.0 1 +RR2 const_90 C31 C32 C33 C9D 0.000 0.0 1 +RR2 const_91 C32 C33 C9D N 180.000 0.0 1 +RR2 const_92 C30 C9C C9D C33 0.000 0.0 1 +RR2 const_93 C33 C9D N C8G 180.000 0.0 1 +RR2 const_94 C30 C9C N29 C8F 180.000 0.0 1 +RR2 const_95 C8G C8F N29 C9C 0.000 0.0 1 +RR2 const_96 C8H C8G N C9D 180.000 0.0 1 +RR2 const_97 N C8G C8H C21 0.000 0.0 1 +RR2 const_98 N29 C8F C8G N 0.000 0.0 1 +RR2 const_99 N24 C4C C8H C8G 180.000 0.0 1 +RR2 const_100 C22 C21 C8H C8G 180.000 0.0 1 +RR2 const_101 C8H C4C N24 C23 0.000 0.0 1 +RR2 const_102 C8H C4C C4D C8E 0.000 0.0 1 +RR2 const_103 C22 C23 N24 C4C 0.000 0.0 1 +RR2 const_104 CA4 CA8 CA9 CA7 0.000 0.0 1 +RR2 const_105 CA4 CA8 NA2 CAB 180.000 0.0 1 +RR2 const_106 C21 C22 C23 N24 0.000 0.0 1 +RR2 const_107 C8H C21 C22 C23 0.000 0.0 1 +RR2 const_108 C4D C8E C8F N29 180.000 0.0 1 +RR2 const_109 C4C C4D C8E C8F 0.000 0.0 1 +RR2 const_110 C27 C28 C8E C8F 180.000 0.0 1 +RR2 const_111 C8E C4D N25 C26 0.000 0.0 1 +RR2 const_112 C26 C27 C28 C8E 0.000 0.0 1 +RR2 const_113 N25 C26 C27 C28 0.000 0.0 1 +RR2 const_114 C27 C26 N25 C4D 0.000 0.0 1 +RR2 const_115 CAA CAB NA2 CA8 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RR2 plan-23 RU1 0.060 +RR2 plan-23 NA1 0.060 +RR2 plan-23 CA1 0.060 +RR2 plan-23 CA4 0.060 +RR2 plan-24 RU1 0.060 +RR2 plan-24 NA2 0.060 +RR2 plan-24 CA8 0.060 +RR2 plan-24 CAB 0.060 +RR2 plan-25 RU1 0.060 +RR2 plan-25 NB1 0.060 +RR2 plan-25 CB1 0.060 +RR2 plan-25 CB4 0.060 +RR2 plan-26 RU1 0.060 +RR2 plan-26 NB2 0.060 +RR2 plan-26 CBB 0.060 +RR2 plan-26 CB8 0.060 +RR2 plan-27 RU1 0.060 +RR2 plan-27 N24 0.060 +RR2 plan-27 C4C 0.060 +RR2 plan-27 C23 0.060 +RR2 plan-28 RU1 0.060 +RR2 plan-28 N25 0.060 +RR2 plan-28 C4D 0.060 +RR2 plan-28 C26 0.060 +RR2 plan-29 RU2 0.060 +RR2 plan-29 NC1 0.060 +RR2 plan-29 CC1 0.060 +RR2 plan-29 CC4 0.060 +RR2 plan-30 RU2 0.060 +RR2 plan-30 ND1 0.060 +RR2 plan-30 CD1 0.060 +RR2 plan-30 CD4 0.060 +RR2 plan-31 RU2 0.060 +RR2 plan-31 ND2 0.060 +RR2 plan-31 CD8 0.060 +RR2 plan-31 CDB 0.060 +RR2 plan-32 RU2 0.060 +RR2 plan-32 N4 0.060 +RR2 plan-32 C4A 0.060 +RR2 plan-32 C3 0.060 +RR2 plan-33 RU2 0.060 +RR2 plan-33 NC2 0.060 +RR2 plan-33 CC8 0.060 +RR2 plan-33 CCB 0.060 +RR2 plan-34 RU2 0.060 +RR2 plan-34 N5 0.060 +RR2 plan-34 C4B 0.060 +RR2 plan-34 C6 0.060 RR2 plan-1 CA1 0.020 RR2 plan-1 CA2 0.020 RR2 plan-1 CA3 0.020 @@ -1435,14 +1421,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RR2 acedrg 290 "dictionary generator" -RR2 acedrg_database 12 "data source" -RR2 rdkit 2019.09.1 "Chemoinformatics tool" -RR2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RR2 servalcat 0.4.62 'optimization tool' +RR2 acedrg 311 'dictionary generator' +RR2 'acedrg_database' 12 'data source' +RR2 rdkit 2019.09.1 'Chemoinformatics tool' +RR2 servalcat 0.4.93 'optimization tool' +RR2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RRE.cif b/r/RRE.cif new file mode 100644 index 0000000000..8c9a3fb468 --- /dev/null +++ b/r/RRE.cif @@ -0,0 +1,103 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RRE RRE "fac-tricarbonyl-triaqua rhenium(I)" NON-POLYMER 9 9 . + +data_comp_RRE +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RRE RE1 RE1 RE RE 12.00 108.578 73.841 30.012 +RRE C4 C4 C C -2 109.824 74.377 28.696 +RRE C5 C5 C C -2 110.047 73.265 31.052 +RRE C6 C6 C C -2 108.583 72.132 29.205 +RRE O10 O10 O O -1 108.328 75.763 30.943 +RRE O11 O11 O O -1 106.816 74.593 29.036 +RRE O12 O12 O O -1 107.047 73.445 31.469 +RRE O4 O4 O O 0 110.628 74.723 27.846 +RRE O5 O5 O O 0 110.996 72.893 31.724 +RRE O6 O6 O O 0 108.586 71.029 28.684 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RRE C4 C(O) +RRE C5 C(O) +RRE C6 C(O) +RRE O10 O +RRE O11 O +RRE O12 O +RRE O4 O(C) +RRE O5 O(C) +RRE O6 O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RRE C4 RE1 SINGLE n 1.89 0.02 1.89 0.02 +RRE O11 RE1 SINGLE n 2.15 0.03 2.15 0.03 +RRE C6 RE1 SINGLE n 1.89 0.02 1.89 0.02 +RRE RE1 O10 SINGLE n 2.15 0.03 2.15 0.03 +RRE RE1 C5 SINGLE n 1.89 0.02 1.89 0.02 +RRE RE1 O12 SINGLE n 2.15 0.03 2.15 0.03 +RRE C4 O4 DOUBLE n 1.220 0.0200 1.220 0.0200 +RRE C6 O6 DOUBLE n 1.220 0.0200 1.220 0.0200 +RRE C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RRE RE1 C4 O4 180.00 5.0 +RRE RE1 C6 O6 180.00 5.0 +RRE RE1 C5 O5 180.00 5.0 +RRE C4 RE1 O11 97.11 2.57 +RRE C4 RE1 C6 87.47 1.55 +RRE C4 RE1 O10 97.11 2.57 +RRE C4 RE1 C5 87.47 1.55 +RRE C4 RE1 O12 173.18 2.65 +RRE O11 RE1 C6 97.11 2.57 +RRE O11 RE1 O10 78.02 3.69 +RRE O11 RE1 C5 173.18 2.65 +RRE O11 RE1 O12 78.02 3.69 +RRE C6 RE1 O10 173.18 2.65 +RRE C6 RE1 C5 87.47 1.55 +RRE C6 RE1 O12 97.11 2.57 +RRE O10 RE1 C5 97.11 2.57 +RRE O10 RE1 O12 78.02 3.69 +RRE C5 RE1 O12 97.11 2.57 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RRE acedrg 311 'dictionary generator' +RRE 'acedrg_database' 12 'data source' +RRE rdkit 2019.09.1 'Chemoinformatics tool' +RRE servalcat 0.4.93 'optimization tool' +RRE metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RSW.cif b/r/RSW.cif index 3f03c765fe..441245851e 100644 --- a/r/RSW.cif +++ b/r/RSW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RSW RSW . NON-POLYMER 48 33 . data_comp_RSW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RSW RU RU RU RU 2.00 -13.507 10.733 0.310 -RSW O O O O 0 -19.876 12.518 1.194 -RSW CL CL CL CL -1 -12.340 10.293 -1.741 -RSW C1 C1 C CR56 0 -15.871 10.871 -0.196 -RSW N2 N2 N NRD5 -1 -14.983 11.601 -0.942 -RSW O2 O2 O O 0 -19.344 8.237 2.647 -RSW C3 C3 C CR56 0 -15.573 12.856 -1.145 -RSW O3 O3 O O 0 -10.653 8.589 0.468 -RSW C4 C4 C CR16 0 -15.084 13.960 -1.840 -RSW O4 O4 O OC -1 -9.447 9.796 1.887 -RSW C5 C5 C CR16 0 -15.872 15.095 -1.893 -RSW C6 C6 C CR16 0 -17.119 15.147 -1.274 -RSW C7 C7 C CR16 0 -17.613 14.053 -0.580 -RSW C8 C8 C CR56 0 -16.836 12.887 -0.510 -RSW C9 C9 C CR56 0 -17.009 11.589 0.101 -RSW C10 C10 C CR56 0 -18.009 10.968 0.864 -RSW C11 C11 C CR5 0 -19.333 11.438 1.356 -RSW N12 N12 N NR15 0 -19.892 10.398 2.074 -RSW C13 C13 C CR5 0 -19.068 9.285 2.088 -RSW C14 C14 C CR56 0 -17.848 9.642 1.315 -RSW C15 C15 C CR66 0 -16.664 8.899 1.008 -RSW C16 C16 C CR16 0 -16.432 7.574 1.424 -RSW C17 C17 C CR6 0 -15.259 6.946 1.079 -RSW C18 C18 C CR16 0 -14.327 7.674 0.304 -RSW N19 N19 N NRD6 0 -14.513 8.912 -0.099 -RSW C20 C20 C CR66 0 -15.674 9.535 0.241 -RSW C21 C21 C CH3 0 -14.953 5.524 1.495 -RSW C22 C22 C CR6 0 -11.689 10.454 1.500 -RSW C23 C23 C CR16 0 -11.694 11.747 0.980 -RSW C24 C24 C CR16 0 -12.782 12.585 1.200 -RSW C25 C25 C CR16 0 -13.877 12.134 1.929 -RSW C26 C26 C CR16 0 -13.882 10.840 2.444 -RSW C27 C27 C CR16 0 -12.789 10.003 2.229 -RSW C28 C28 C C 0 -10.509 9.546 1.267 -RSW H4 H4 H H 0 -14.247 13.931 -2.258 -RSW H5 H5 H H 0 -15.558 15.850 -2.358 -RSW H6 H6 H H 0 -17.632 15.936 -1.329 -RSW H7 H7 H H 0 -18.449 14.095 -0.168 -RSW HN12 HN12 H H 0 -20.676 10.431 2.473 -RSW H16 H16 H H 0 -17.065 7.122 1.933 -RSW H18 H18 H H 0 -13.531 7.251 0.068 -RSW H121 H121 H H 0 -15.404 5.322 2.333 -RSW H221 H221 H H 0 -13.994 5.416 1.613 -RSW H321 H321 H H 0 -15.263 4.911 0.807 -RSW H23 H23 H H 0 -10.954 12.060 0.489 -RSW H24 H24 H H 0 -12.780 13.460 0.848 -RSW H25 H25 H H 0 -14.617 12.702 2.072 -RSW H26 H26 H H 0 -14.622 10.531 2.939 -RSW H27 H27 H H 0 -12.794 9.128 2.580 +RSW RU RU RU RU 2.00 -13.294 10.799 0.739 +RSW O O O O 0 -20.430 12.071 -0.506 +RSW CL CL CL CL -1 -13.285 9.942 -1.503 +RSW C1 C1 C CR56 0 -16.112 10.995 0.347 +RSW N2 N2 N NRD5 -1 -15.050 11.831 0.152 +RSW O2 O2 O O 0 -20.142 7.811 1.092 +RSW C3 C3 C CR56 0 -15.588 13.029 -0.346 +RSW O3 O3 O O 0 -10.282 8.061 1.102 +RSW C4 C4 C CR16 0 -14.945 14.208 -0.712 +RSW O4 O4 O OC -1 -9.701 9.371 -0.566 +RSW C5 C5 C CR16 0 -15.723 15.253 -1.179 +RSW C6 C6 C CR16 0 -17.108 15.142 -1.284 +RSW C7 C7 C CR16 0 -17.757 13.971 -0.922 +RSW C8 C8 C CR56 0 -16.996 12.894 -0.445 +RSW C9 C9 C CR56 0 -17.320 11.560 0.011 +RSW C10 C10 C CR56 0 -18.472 10.778 0.177 +RSW C11 C11 C CR5 0 -19.911 11.054 -0.077 +RSW N12 N12 N NR15 0 -20.609 9.912 0.270 +RSW C13 C13 C CR5 0 -19.765 8.912 0.727 +RSW C14 C14 C CR56 0 -18.383 9.457 0.673 +RSW C15 C15 C CR66 0 -17.115 8.882 1.018 +RSW C16 C16 C CR16 0 -16.931 7.579 1.517 +RSW C17 C17 C CR6 0 -15.662 7.139 1.815 +RSW C18 C18 C CR16 0 -14.581 8.030 1.599 +RSW N19 N19 N NRD6 1 -14.722 9.253 1.135 +RSW C20 C20 C CR66 0 -15.977 9.682 0.844 +RSW C21 C21 C CH3 0 -15.400 5.749 2.352 +RSW C22 C22 C CR6 0 -11.186 10.291 1.090 +RSW C23 C23 C CR16 0 -11.259 11.533 0.453 +RSW C24 C24 C CR16 0 -12.031 12.557 0.991 +RSW C25 C25 C CR16 0 -12.752 12.349 2.160 +RSW C26 C26 C CR16 0 -12.696 11.113 2.798 +RSW C27 C27 C CR16 0 -11.916 10.090 2.265 +RSW C28 C28 C C 0 -10.334 9.167 0.503 +RSW H4 H4 H H 0 -14.015 14.290 -0.644 +RSW H5 H5 H H 0 -15.306 16.057 -1.430 +RSW H6 H6 H H 0 -17.609 15.873 -1.607 +RSW H7 H7 H H 0 -18.686 13.903 -0.996 +RSW HN12 HN12 H H 0 -21.483 9.823 0.210 +RSW H16 H16 H H 0 -17.660 7.017 1.647 +RSW H18 H18 H H 0 -13.722 7.731 1.801 +RSW H121 H121 H H 0 -16.175 5.437 2.849 +RSW H221 H221 H H 0 -14.627 5.765 2.943 +RSW H321 H321 H H 0 -15.226 5.143 1.612 +RSW H23 H23 H H 0 -10.772 11.688 -0.338 +RSW H24 H24 H H 0 -12.072 13.392 0.555 +RSW H25 H25 H H 0 -13.280 13.043 2.520 +RSW H26 H26 H H 0 -13.182 10.970 3.594 +RSW H27 H27 H H 0 -11.883 9.259 2.705 loop_ _chem_comp_acedrg.comp_id @@ -134,15 +133,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RSW CL RU SING n 2.4 0.02 2.4 0.02 -RSW N2 RU SING n 2.1 0.03 2.1 0.03 -RSW RU C23 SING n 2.21 0.03 2.21 0.03 -RSW RU N19 SING n 2.1 0.03 2.1 0.03 -RSW RU C24 SING n 2.2 0.02 2.2 0.02 -RSW RU C22 SING n 2.21 0.02 2.21 0.02 -RSW RU C25 SING n 2.19 0.02 2.19 0.02 -RSW RU C27 SING n 2.19 0.02 2.19 0.02 -RSW RU C26 SING n 2.19 0.02 2.19 0.02 +RSW CL RU SINGLE n 2.4 0.02 2.4 0.02 +RSW N2 RU SINGLE n 2.1 0.03 2.1 0.03 +RSW RU C23 SINGLE n 2.21 0.03 2.21 0.03 +RSW RU N19 SINGLE n 2.1 0.03 2.1 0.03 +RSW RU C24 SINGLE n 2.2 0.02 2.2 0.02 +RSW RU C22 SINGLE n 2.21 0.02 2.21 0.02 +RSW RU C25 SINGLE n 2.19 0.02 2.19 0.02 +RSW RU C27 SINGLE n 2.19 0.02 2.19 0.02 +RSW RU C26 SINGLE n 2.19 0.02 2.19 0.02 RSW C5 C6 DOUBLE y 1.394 0.0120 1.394 0.0120 RSW C4 C5 SINGLE y 1.383 0.0100 1.383 0.0100 RSW C6 C7 SINGLE y 1.387 0.0100 1.387 0.0100 @@ -202,125 +201,129 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RSW N2 C1 C9 108.793 2.03 -RSW N2 C1 C20 129.570 3.00 -RSW C9 C1 C20 121.638 1.50 -RSW C3 N2 C1 105.929 1.50 -RSW C4 C3 C8 120.738 1.50 -RSW C4 C3 N2 129.280 1.53 -RSW C8 C3 N2 109.982 3.00 -RSW C5 C4 C3 117.887 1.50 -RSW C5 C4 H4 121.224 1.50 -RSW C3 C4 H4 120.889 1.50 -RSW C6 C5 C4 121.589 1.50 -RSW C6 C5 H5 119.265 1.50 -RSW C4 C5 H5 119.147 1.50 -RSW C5 C6 C7 120.913 1.50 -RSW C5 C6 H6 119.430 1.50 -RSW C7 C6 H6 119.656 1.50 -RSW C6 C7 C8 119.038 1.50 -RSW C6 C7 H7 120.520 1.50 -RSW C8 C7 H7 120.443 1.50 -RSW C7 C8 C3 119.836 1.50 -RSW C7 C8 C9 132.543 1.94 -RSW C3 C8 C9 107.621 3.00 -RSW C8 C9 C1 107.675 3.00 -RSW C8 C9 C10 132.204 3.00 -RSW C1 C9 C10 120.121 3.00 -RSW C9 C10 C11 131.668 1.50 -RSW C9 C10 C14 120.445 1.92 -RSW C11 C10 C14 107.887 2.09 -RSW O C11 C10 128.332 1.50 -RSW O C11 N12 125.320 2.97 -RSW C10 C11 N12 106.348 1.50 -RSW C11 N12 C13 111.136 1.50 -RSW C11 N12 HN12 124.685 1.50 -RSW C13 N12 HN12 124.179 3.00 -RSW N12 C13 C14 106.743 1.50 -RSW N12 C13 O2 124.604 1.50 -RSW C14 C13 O2 128.654 1.50 -RSW C10 C14 C13 107.887 2.09 -RSW C10 C14 C15 120.697 3.00 -RSW C13 C14 C15 131.416 1.50 -RSW C20 C15 C14 117.689 1.50 -RSW C20 C15 C16 119.049 2.14 -RSW C14 C15 C16 123.261 1.50 -RSW C15 C16 C17 120.593 2.23 -RSW C15 C16 H16 119.929 1.50 -RSW C17 C16 H16 119.478 1.50 -RSW C18 C17 C16 118.341 1.80 -RSW C18 C17 C21 119.749 1.50 -RSW C16 C17 C21 121.910 1.50 -RSW N19 C18 C17 123.673 1.56 -RSW N19 C18 H18 118.288 1.50 -RSW C17 C18 H18 118.039 1.50 -RSW C20 N19 C18 117.243 1.50 -RSW C1 C20 N19 119.489 1.59 -RSW C1 C20 C15 119.410 1.96 -RSW N19 C20 C15 121.101 1.50 -RSW C17 C21 H121 109.470 1.50 -RSW C17 C21 H221 109.470 1.50 -RSW C17 C21 H321 109.470 1.50 -RSW H121 C21 H221 109.334 1.91 -RSW H121 C21 H321 109.334 1.91 -RSW H221 C21 H321 109.334 1.91 -RSW C23 C22 C28 120.323 1.50 -RSW C23 C22 C27 119.353 1.50 -RSW C28 C22 C27 120.323 1.50 -RSW C24 C23 C22 120.122 1.50 -RSW C24 C23 H23 119.869 1.50 -RSW C22 C23 H23 120.009 1.50 -RSW C23 C24 C25 120.237 1.50 -RSW C23 C24 H24 119.827 1.50 -RSW C25 C24 H24 119.937 1.50 -RSW C24 C25 C26 119.929 1.50 -RSW C24 C25 H25 120.036 1.50 -RSW C26 C25 H25 120.036 1.50 -RSW C25 C26 C27 120.237 1.50 -RSW C25 C26 H26 119.937 1.50 -RSW C27 C26 H26 119.827 1.50 -RSW C22 C27 C26 120.122 1.50 -RSW C22 C27 H27 120.009 1.50 -RSW C26 C27 H27 119.869 1.50 -RSW O4 C28 C22 117.818 1.93 -RSW O4 C28 O3 124.364 2.43 -RSW C22 C28 O3 117.818 1.93 -RSW CL RU N19 85.586 1.986 -RSW CL RU C22 98.404 9.644 -RSW CL RU C27 127.043 16.251 -RSW CL RU N2 85.602 1.895 -RSW CL RU C23 91.991 4.638 -RSW CL RU C24 111.53 13.894 -RSW CL RU C25 145.667 16.203 -RSW CL RU C26 156.503 9.752 -RSW N19 RU C22 115.571 13.8 -RSW N19 RU C27 95.609 5.35 -RSW N19 RU N2 78.698 3.864 -RSW N19 RU C23 149.24 16.011 -RSW N19 RU C24 158.113 11.046 -RSW N19 RU C25 127.515 16.017 -RSW N19 RU C26 100.227 8.945 -RSW C22 RU C27 37.308 0.58 -RSW C22 RU N2 159.207 9.341 -RSW C22 RU C23 37.347 0.577 -RSW C22 RU C24 67.287 0.745 -RSW C22 RU C25 79.919 0.867 -RSW C22 RU C26 67.769 0.692 -RSW C27 RU N2 146.205 16.519 -RSW C27 RU C23 67.379 0.717 -RSW C27 RU C24 79.694 0.869 -RSW C27 RU C25 67.68 0.7 -RSW C27 RU C26 37.681 0.495 -RSW N2 RU C23 130.899 16.184 -RSW N2 RU C24 102.401 9.862 -RSW N2 RU C25 94.699 4.163 -RSW N2 RU C26 112.493 13.256 -RSW C23 RU C24 37.265 0.55 -RSW C23 RU C25 67.626 0.686 -RSW C23 RU C26 80.136 0.797 -RSW C24 RU C25 37.583 0.552 -RSW C24 RU C26 67.782 0.69 -RSW C25 RU C26 37.607 0.492 +RSW RU N2 C3 127.0355 5.0 +RSW RU N2 C1 127.0355 5.0 +RSW RU N19 C20 121.3785 5.0 +RSW RU N19 C18 121.3785 5.0 +RSW N2 C1 C9 108.793 2.03 +RSW N2 C1 C20 129.570 3.00 +RSW C9 C1 C20 121.638 1.50 +RSW C3 N2 C1 105.929 1.50 +RSW C4 C3 C8 120.738 1.50 +RSW C4 C3 N2 129.280 1.53 +RSW C8 C3 N2 109.982 3.00 +RSW C5 C4 C3 117.887 1.50 +RSW C5 C4 H4 121.224 1.50 +RSW C3 C4 H4 120.889 1.50 +RSW C6 C5 C4 121.589 1.50 +RSW C6 C5 H5 119.265 1.50 +RSW C4 C5 H5 119.147 1.50 +RSW C5 C6 C7 120.913 1.50 +RSW C5 C6 H6 119.430 1.50 +RSW C7 C6 H6 119.656 1.50 +RSW C6 C7 C8 119.038 1.50 +RSW C6 C7 H7 120.520 1.50 +RSW C8 C7 H7 120.443 1.50 +RSW C7 C8 C3 119.836 1.50 +RSW C7 C8 C9 132.543 1.94 +RSW C3 C8 C9 107.621 3.00 +RSW C8 C9 C1 107.675 3.00 +RSW C8 C9 C10 132.204 3.00 +RSW C1 C9 C10 120.121 3.00 +RSW C9 C10 C11 131.668 1.50 +RSW C9 C10 C14 120.445 1.92 +RSW C11 C10 C14 107.887 2.09 +RSW O C11 C10 128.332 1.50 +RSW O C11 N12 125.320 2.97 +RSW C10 C11 N12 106.348 1.50 +RSW C11 N12 C13 111.136 1.50 +RSW C11 N12 HN12 124.685 1.50 +RSW C13 N12 HN12 124.179 3.00 +RSW N12 C13 C14 106.743 1.50 +RSW N12 C13 O2 124.604 1.50 +RSW C14 C13 O2 128.654 1.50 +RSW C10 C14 C13 107.887 2.09 +RSW C10 C14 C15 120.697 3.00 +RSW C13 C14 C15 131.416 1.50 +RSW C20 C15 C14 117.689 1.50 +RSW C20 C15 C16 119.049 2.14 +RSW C14 C15 C16 123.261 1.50 +RSW C15 C16 C17 120.593 2.23 +RSW C15 C16 H16 119.929 1.50 +RSW C17 C16 H16 119.478 1.50 +RSW C18 C17 C16 118.341 1.80 +RSW C18 C17 C21 119.749 1.50 +RSW C16 C17 C21 121.910 1.50 +RSW N19 C18 C17 123.673 1.56 +RSW N19 C18 H18 118.288 1.50 +RSW C17 C18 H18 118.039 1.50 +RSW C20 N19 C18 117.243 1.50 +RSW C1 C20 N19 119.489 1.59 +RSW C1 C20 C15 119.410 1.96 +RSW N19 C20 C15 121.101 1.50 +RSW C17 C21 H121 109.470 1.50 +RSW C17 C21 H221 109.470 1.50 +RSW C17 C21 H321 109.470 1.50 +RSW H121 C21 H221 109.334 1.91 +RSW H121 C21 H321 109.334 1.91 +RSW H221 C21 H321 109.334 1.91 +RSW C23 C22 C28 120.323 1.50 +RSW C23 C22 C27 119.353 1.50 +RSW C28 C22 C27 120.323 1.50 +RSW C24 C23 C22 120.122 1.50 +RSW C24 C23 H23 119.869 1.50 +RSW C22 C23 H23 120.009 1.50 +RSW C23 C24 C25 120.237 1.50 +RSW C23 C24 H24 119.827 1.50 +RSW C25 C24 H24 119.937 1.50 +RSW C24 C25 C26 119.929 1.50 +RSW C24 C25 H25 120.036 1.50 +RSW C26 C25 H25 120.036 1.50 +RSW C25 C26 C27 120.237 1.50 +RSW C25 C26 H26 119.937 1.50 +RSW C27 C26 H26 119.827 1.50 +RSW C22 C27 C26 120.122 1.50 +RSW C22 C27 H27 120.009 1.50 +RSW C26 C27 H27 119.869 1.50 +RSW O4 C28 C22 117.818 1.93 +RSW O4 C28 O3 124.364 2.43 +RSW C22 C28 O3 117.818 1.93 +RSW CL RU N19 85.59 1.99 +RSW CL RU C22 98.4 9.64 +RSW CL RU C27 127.04 16.25 +RSW CL RU N2 85.6 1.9 +RSW CL RU C23 91.99 4.64 +RSW CL RU C24 111.53 13.89 +RSW CL RU C25 145.67 16.2 +RSW CL RU C26 156.5 9.75 +RSW N19 RU C22 115.57 13.8 +RSW N19 RU C27 95.61 5.35 +RSW N19 RU N2 78.7 3.86 +RSW N19 RU C23 149.24 16.01 +RSW N19 RU C24 158.11 11.05 +RSW N19 RU C25 127.52 16.02 +RSW N19 RU C26 100.23 8.94 +RSW C22 RU C27 37.31 0.58 +RSW C22 RU N2 159.21 9.34 +RSW C22 RU C23 37.35 0.58 +RSW C22 RU C24 67.29 0.75 +RSW C22 RU C25 79.92 0.87 +RSW C22 RU C26 67.77 0.69 +RSW C27 RU N2 146.21 16.52 +RSW C27 RU C23 67.38 0.72 +RSW C27 RU C24 79.69 0.87 +RSW C27 RU C25 67.68 0.7 +RSW C27 RU C26 37.68 0.5 +RSW N2 RU C23 130.9 16.18 +RSW N2 RU C24 102.4 9.86 +RSW N2 RU C25 94.7 4.16 +RSW N2 RU C26 112.49 13.26 +RSW C23 RU C24 37.27 0.55 +RSW C23 RU C25 67.63 0.69 +RSW C23 RU C26 80.14 0.8 +RSW C24 RU C25 37.58 0.55 +RSW C24 RU C26 67.78 0.69 +RSW C25 RU C26 37.61 0.49 loop_ _chem_comp_tor.comp_id @@ -332,143 +335,124 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RSW const_93 C5 C6 C7 C8 0.000 0.0 1 -RSW const_96 H6 C6 C7 H7 0.000 0.0 1 -RSW const_97 C6 C7 C8 C3 0.000 0.0 1 -RSW const_100 H7 C7 C8 C9 0.000 0.0 1 -RSW const_57 C3 C8 C9 C1 0.000 0.0 1 -RSW const_60 C7 C8 C9 C10 0.000 0.0 1 -RSW const_21 C14 C10 C9 C1 0.000 0.0 1 -RSW const_24 C11 C10 C9 C8 0.000 0.0 1 -RSW sp2_sp2_1 C14 C10 C11 N12 0.000 5.0 1 -RSW sp2_sp2_4 C9 C10 C11 O 0.000 5.0 1 -RSW const_25 C9 C10 C14 C15 0.000 0.0 1 -RSW const_28 C11 C10 C14 C13 0.000 0.0 1 -RSW sp2_sp2_5 C10 C11 N12 C13 0.000 5.0 1 -RSW sp2_sp2_8 O C11 N12 HN12 0.000 5.0 1 -RSW sp2_sp2_9 C14 C13 N12 C11 0.000 5.0 1 -RSW sp2_sp2_12 O2 C13 N12 HN12 0.000 5.0 1 -RSW sp2_sp2_13 N12 C13 C14 C10 0.000 5.0 1 -RSW sp2_sp2_16 O2 C13 C14 C15 0.000 5.0 1 -RSW const_29 C10 C14 C15 C20 0.000 0.0 1 -RSW const_32 C13 C14 C15 C16 0.000 0.0 1 -RSW const_113 C20 C15 C16 C17 0.000 0.0 1 -RSW const_116 C14 C15 C16 H16 0.000 0.0 1 -RSW const_33 C14 C15 C20 C1 0.000 0.0 1 -RSW const_36 C16 C15 C20 N19 0.000 0.0 1 -RSW const_45 C15 C16 C17 C18 0.000 0.0 1 -RSW const_48 H16 C16 C17 C21 0.000 0.0 1 -RSW const_41 C16 C17 C18 N19 0.000 0.0 1 -RSW const_44 C21 C17 C18 H18 0.000 0.0 1 -RSW sp2_sp3_1 C18 C17 C21 H121 150.000 20.0 6 -RSW const_39 C17 C18 N19 C20 0.000 0.0 1 -RSW const_37 C15 C20 N19 C18 0.000 0.0 1 -RSW const_61 C27 C22 C23 C24 0.000 0.0 1 -RSW const_64 C28 C22 C23 H23 0.000 0.0 1 -RSW const_109 C23 C22 C27 C26 0.000 0.0 1 -RSW const_112 C28 C22 C27 H27 0.000 0.0 1 -RSW sp2_sp2_105 C23 C22 C28 O4 180.000 5.0 2 -RSW sp2_sp2_108 C27 C22 C28 O3 180.000 5.0 2 -RSW const_65 C22 C23 C24 C25 0.000 0.0 1 -RSW const_68 H23 C23 C24 H24 0.000 0.0 1 -RSW const_69 C23 C24 C25 C26 0.000 0.0 1 -RSW const_72 H24 C24 C25 H25 0.000 0.0 1 -RSW const_73 C24 C25 C26 C27 0.000 0.0 1 -RSW const_76 H25 C25 C26 H26 0.000 0.0 1 -RSW const_17 N2 C1 C9 C8 0.000 0.0 1 -RSW const_20 C20 C1 C9 C10 0.000 0.0 1 -RSW const_101 C9 C1 C20 C15 0.000 0.0 1 -RSW const_104 N2 C1 C20 N19 0.000 0.0 1 -RSW const_49 C9 C1 N2 C3 0.000 0.0 1 -RSW const_77 C25 C26 C27 C22 0.000 0.0 1 -RSW const_80 H26 C26 C27 H27 0.000 0.0 1 -RSW const_51 C8 C3 N2 C1 0.000 0.0 1 -RSW const_53 C4 C3 C8 C7 0.000 0.0 1 -RSW const_56 N2 C3 C8 C9 0.000 0.0 1 -RSW const_81 C8 C3 C4 C5 0.000 0.0 1 -RSW const_84 N2 C3 C4 H4 0.000 0.0 1 -RSW const_85 C3 C4 C5 C6 0.000 0.0 1 -RSW const_88 H4 C4 C5 H5 0.000 0.0 1 -RSW const_89 C4 C5 C6 C7 0.000 0.0 1 -RSW const_92 H5 C5 C6 H6 0.000 0.0 1 +RSW const_0 C5 C6 C7 C8 0.000 0.0 1 +RSW const_1 C6 C7 C8 C3 0.000 0.0 1 +RSW const_2 C7 C8 C9 C1 180.000 0.0 1 +RSW const_3 C11 C10 C9 C8 0.000 0.0 1 +RSW sp2_sp2_1 C9 C10 C11 O 0.000 5.0 1 +RSW const_4 C9 C10 C14 C13 180.000 0.0 1 +RSW sp2_sp2_2 O C11 N12 C13 180.000 5.0 1 +RSW sp2_sp2_3 O2 C13 N12 C11 180.000 5.0 1 +RSW sp2_sp2_4 O2 C13 C14 C10 180.000 5.0 1 +RSW const_5 C10 C14 C15 C20 0.000 0.0 1 +RSW const_6 C20 C15 C16 C17 0.000 0.0 1 +RSW const_7 C14 C15 C20 C1 0.000 0.0 1 +RSW const_8 C15 C16 C17 C21 180.000 0.0 1 +RSW const_9 C21 C17 C18 N19 180.000 0.0 1 +RSW sp2_sp3_1 C18 C17 C21 H121 150.000 20.0 6 +RSW const_10 C17 C18 N19 C20 0.000 0.0 1 +RSW const_11 C1 C20 N19 C18 180.000 0.0 1 +RSW const_12 C28 C22 C23 C24 180.000 0.0 1 +RSW const_13 C28 C22 C27 C26 180.000 0.0 1 +RSW sp2_sp2_5 C23 C22 C28 O4 180.000 5.0 2 +RSW const_14 C22 C23 C24 C25 0.000 0.0 1 +RSW const_15 C23 C24 C25 C26 0.000 0.0 1 +RSW const_16 C24 C25 C26 C27 0.000 0.0 1 +RSW const_17 N2 C1 C9 C8 0.000 0.0 1 +RSW const_18 N2 C1 C20 N19 0.000 0.0 1 +RSW const_19 C9 C1 N2 C3 0.000 0.0 1 +RSW const_20 C25 C26 C27 C22 0.000 0.0 1 +RSW const_21 C4 C3 N2 C1 180.000 0.0 1 +RSW const_22 C4 C3 C8 C7 0.000 0.0 1 +RSW const_23 C8 C3 C4 C5 0.000 0.0 1 +RSW const_24 C3 C4 C5 C6 0.000 0.0 1 +RSW const_25 C4 C5 C6 C7 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RSW plan-1 C3 0.020 -RSW plan-1 C4 0.020 -RSW plan-1 C5 0.020 -RSW plan-1 C6 0.020 -RSW plan-1 C7 0.020 -RSW plan-1 C8 0.020 -RSW plan-1 C9 0.020 -RSW plan-1 H4 0.020 -RSW plan-1 H5 0.020 -RSW plan-1 H6 0.020 -RSW plan-1 H7 0.020 -RSW plan-1 N2 0.020 -RSW plan-2 C1 0.020 -RSW plan-2 C10 0.020 -RSW plan-2 C20 0.020 -RSW plan-2 C3 0.020 -RSW plan-2 C4 0.020 -RSW plan-2 C7 0.020 -RSW plan-2 C8 0.020 -RSW plan-2 C9 0.020 -RSW plan-2 N2 0.020 -RSW plan-3 C1 0.020 -RSW plan-3 C10 0.020 -RSW plan-3 C11 0.020 -RSW plan-3 C13 0.020 -RSW plan-3 C14 0.020 -RSW plan-3 C15 0.020 -RSW plan-3 C16 0.020 -RSW plan-3 C20 0.020 -RSW plan-3 C8 0.020 -RSW plan-3 C9 0.020 -RSW plan-3 N19 0.020 -RSW plan-3 N2 0.020 -RSW plan-4 C1 0.020 -RSW plan-4 C14 0.020 -RSW plan-4 C15 0.020 -RSW plan-4 C16 0.020 -RSW plan-4 C17 0.020 -RSW plan-4 C18 0.020 -RSW plan-4 C20 0.020 -RSW plan-4 C21 0.020 -RSW plan-4 H16 0.020 -RSW plan-4 H18 0.020 -RSW plan-4 N19 0.020 -RSW plan-5 C22 0.020 -RSW plan-5 C23 0.020 -RSW plan-5 C24 0.020 -RSW plan-5 C25 0.020 -RSW plan-5 C26 0.020 -RSW plan-5 C27 0.020 -RSW plan-5 C28 0.020 -RSW plan-5 H23 0.020 -RSW plan-5 H24 0.020 -RSW plan-5 H25 0.020 -RSW plan-5 H26 0.020 -RSW plan-5 H27 0.020 -RSW plan-6 C10 0.020 -RSW plan-6 C11 0.020 -RSW plan-6 N12 0.020 -RSW plan-6 O 0.020 -RSW plan-7 C11 0.020 -RSW plan-7 C13 0.020 -RSW plan-7 HN12 0.020 -RSW plan-7 N12 0.020 -RSW plan-8 C13 0.020 -RSW plan-8 C14 0.020 -RSW plan-8 N12 0.020 -RSW plan-8 O2 0.020 -RSW plan-9 C22 0.020 -RSW plan-9 C28 0.020 -RSW plan-9 O3 0.020 -RSW plan-9 O4 0.020 +RSW plan-10 RU 0.060 +RSW plan-10 N2 0.060 +RSW plan-10 C3 0.060 +RSW plan-10 C1 0.060 +RSW plan-11 RU 0.060 +RSW plan-11 N19 0.060 +RSW plan-11 C20 0.060 +RSW plan-11 C18 0.060 +RSW plan-1 C3 0.020 +RSW plan-1 C4 0.020 +RSW plan-1 C5 0.020 +RSW plan-1 C6 0.020 +RSW plan-1 C7 0.020 +RSW plan-1 C8 0.020 +RSW plan-1 C9 0.020 +RSW plan-1 H4 0.020 +RSW plan-1 H5 0.020 +RSW plan-1 H6 0.020 +RSW plan-1 H7 0.020 +RSW plan-1 N2 0.020 +RSW plan-2 C1 0.020 +RSW plan-2 C10 0.020 +RSW plan-2 C20 0.020 +RSW plan-2 C3 0.020 +RSW plan-2 C4 0.020 +RSW plan-2 C7 0.020 +RSW plan-2 C8 0.020 +RSW plan-2 C9 0.020 +RSW plan-2 N2 0.020 +RSW plan-3 C1 0.020 +RSW plan-3 C10 0.020 +RSW plan-3 C11 0.020 +RSW plan-3 C13 0.020 +RSW plan-3 C14 0.020 +RSW plan-3 C15 0.020 +RSW plan-3 C16 0.020 +RSW plan-3 C20 0.020 +RSW plan-3 C8 0.020 +RSW plan-3 C9 0.020 +RSW plan-3 N19 0.020 +RSW plan-3 N2 0.020 +RSW plan-4 C1 0.020 +RSW plan-4 C14 0.020 +RSW plan-4 C15 0.020 +RSW plan-4 C16 0.020 +RSW plan-4 C17 0.020 +RSW plan-4 C18 0.020 +RSW plan-4 C20 0.020 +RSW plan-4 C21 0.020 +RSW plan-4 H16 0.020 +RSW plan-4 H18 0.020 +RSW plan-4 N19 0.020 +RSW plan-5 C22 0.020 +RSW plan-5 C23 0.020 +RSW plan-5 C24 0.020 +RSW plan-5 C25 0.020 +RSW plan-5 C26 0.020 +RSW plan-5 C27 0.020 +RSW plan-5 C28 0.020 +RSW plan-5 H23 0.020 +RSW plan-5 H24 0.020 +RSW plan-5 H25 0.020 +RSW plan-5 H26 0.020 +RSW plan-5 H27 0.020 +RSW plan-6 C10 0.020 +RSW plan-6 C11 0.020 +RSW plan-6 N12 0.020 +RSW plan-6 O 0.020 +RSW plan-7 C11 0.020 +RSW plan-7 C13 0.020 +RSW plan-7 HN12 0.020 +RSW plan-7 N12 0.020 +RSW plan-8 C13 0.020 +RSW plan-8 C14 0.020 +RSW plan-8 N12 0.020 +RSW plan-8 O2 0.020 +RSW plan-9 C22 0.020 +RSW plan-9 C28 0.020 +RSW plan-9 O3 0.020 +RSW plan-9 O4 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -515,14 +499,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RSW acedrg 290 "dictionary generator" -RSW acedrg_database 12 "data source" -RSW rdkit 2019.09.1 "Chemoinformatics tool" -RSW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RSW servalcat 0.4.62 'optimization tool' +RSW acedrg 311 'dictionary generator' +RSW 'acedrg_database' 12 'data source' +RSW rdkit 2019.09.1 'Chemoinformatics tool' +RSW servalcat 0.4.93 'optimization tool' +RSW metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RTA.cif b/r/RTA.cif index e08d6cda22..d6e24446a3 100644 --- a/r/RTA.cif +++ b/r/RTA.cif @@ -20,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTA RU RU RU RU 5.00 18.583 11.224 17.550 -RTA N2 N2 N NRD6 -1 19.911 11.719 19.111 -RTA N3 N3 N NRD6 -1 19.290 9.495 17.194 -RTA N4 N4 N NRD6 -1 17.821 13.091 18.075 -RTA N5 N5 N NRD6 -1 19.998 11.948 16.157 -RTA N6 N6 N NRD6 -1 17.310 10.169 18.787 -RTA C7 C7 C CH2 0 20.897 10.807 19.729 -RTA C8 C8 C CH2 0 22.072 11.593 20.278 -RTA C9 C9 C CR16 0 21.671 12.851 20.943 -RTA C10 C10 C CR16 0 20.473 13.405 20.830 -RTA C11 C11 C CH1 0 19.368 12.801 20.009 -RTA C12 C12 C CH1 0 20.416 9.514 16.192 -RTA C13 C13 C CH2 0 20.649 8.151 15.544 -RTA C14 C14 C CH2 0 20.141 6.957 16.382 -RTA C15 C15 C CH2 0 18.698 7.122 16.933 -RTA C16 C16 C CH1 0 18.143 8.544 17.009 -RTA C17 C17 C CH2 0 16.679 13.773 17.403 -RTA C18 C18 C CH2 0 17.000 15.202 17.045 -RTA C19 C19 C CH2 0 17.712 15.962 18.162 -RTA C20 C20 C CH2 0 18.851 15.148 18.832 -RTA C21 C21 C CH1 0 18.393 13.768 19.287 -RTA C22 C22 C CH1 0 20.271 10.768 15.264 -RTA C23 C23 C CH2 0 19.897 13.273 15.480 -RTA C24 C24 C CH2 0 18.917 13.265 14.336 -RTA C25 C25 C CH2 0 19.138 12.092 13.390 -RTA C26 C26 C CH2 0 19.241 10.748 14.141 -RTA C27 C27 C CH1 0 16.976 8.919 18.008 -RTA C28 C28 C CH2 0 16.201 10.739 19.612 -RTA C29 C29 C CH2 0 15.636 9.727 20.573 -RTA C30 C30 C CH2 0 15.299 8.407 19.890 -RTA C31 C31 C CH2 0 16.455 7.888 19.004 -RTA H71 H71 H H 0 21.213 10.170 19.066 -RTA H72 H72 H H 0 20.468 10.304 20.450 -RTA H81 H81 H H 0 22.688 11.809 19.551 -RTA H82 H82 H H 0 22.560 11.043 20.922 -RTA H91 H91 H H 0 22.304 13.298 21.487 -RTA H101 H101 H H 0 20.305 14.207 21.308 -RTA H111 H111 H H 0 18.828 12.325 20.686 -RTA H112 H112 H H 0 21.206 9.679 16.758 -RTA H131 H131 H H 0 21.616 8.043 15.395 -RTA H132 H132 H H 0 20.211 8.123 14.665 -RTA H141 H141 H H 0 20.757 6.819 17.144 -RTA H142 H142 H H 0 20.174 6.142 15.821 -RTA H151 H151 H H 0 18.680 6.728 17.834 -RTA H152 H152 H H 0 18.089 6.590 16.372 -RTA H116 H116 H H 0 17.798 8.751 16.105 -RTA H171 H171 H H 0 15.916 13.749 17.981 -RTA H172 H172 H H 0 16.464 13.285 16.608 -RTA H181 H181 H H 0 16.184 15.648 16.830 -RTA H182 H182 H H 0 17.547 15.203 16.264 -RTA H191 H191 H H 0 17.056 16.215 18.848 -RTA H192 H192 H H 0 18.090 16.791 17.794 -RTA H201 H201 H H 0 19.184 15.649 19.611 -RTA H202 H202 H H 0 19.596 15.044 18.198 -RTA H221 H221 H H 0 17.625 13.906 19.897 -RTA H222 H222 H H 0 21.155 10.934 14.854 -RTA H231 H231 H H 0 20.764 13.520 15.159 -RTA H232 H232 H H 0 19.627 13.923 16.127 -RTA H241 H241 H H 0 19.006 14.085 13.854 -RTA H242 H242 H H 0 18.032 13.225 14.692 -RTA H251 H251 H H 0 19.963 12.238 12.877 -RTA H252 H252 H H 0 18.394 12.045 12.751 -RTA H261 H261 H H 0 18.362 10.520 14.520 -RTA H262 H262 H H 0 19.484 10.043 13.499 -RTA H227 H227 H H 0 16.206 9.178 17.444 -RTA H281 H281 H H 0 15.508 11.057 19.033 -RTA H282 H282 H H 0 16.539 11.486 20.104 -RTA H291 H291 H H 0 14.847 10.091 20.971 -RTA H292 H292 H H 0 16.275 9.575 21.266 -RTA H301 H301 H H 0 14.497 8.524 19.335 -RTA H302 H302 H H 0 15.092 7.732 20.573 -RTA H311 H311 H H 0 17.199 7.605 19.583 -RTA H312 H312 H H 0 16.143 7.098 18.508 +RTA RU RU RU RU 5.00 18.339 11.257 17.377 +RTA N2 N2 N NRD6 -1 20.005 11.798 18.717 +RTA N3 N3 N NRD6 -1 18.826 9.457 17.055 +RTA N4 N4 N NRD6 -1 17.866 13.306 17.984 +RTA N5 N5 N NRD6 -1 19.431 11.597 15.618 +RTA N6 N6 N NRD6 -1 17.229 10.407 18.838 +RTA C7 C7 C CH2 0 20.803 10.731 19.357 +RTA C8 C8 C CH2 0 22.117 11.280 19.880 +RTA C9 C9 C CR16 0 22.050 12.687 20.336 +RTA C10 C10 C CR16 0 20.995 13.476 20.191 +RTA C11 C11 C CH1 0 19.716 12.991 19.572 +RTA C12 C12 C CH1 0 19.857 9.136 15.991 +RTA C13 C13 C CH2 0 19.387 8.072 15.002 +RTA C14 C14 C CH2 0 18.692 6.847 15.643 +RTA C15 C15 C CH2 0 17.890 7.163 16.929 +RTA C16 C16 C CH1 0 17.575 8.635 17.162 +RTA C17 C17 C CH2 0 16.864 14.110 17.230 +RTA C18 C18 C CH2 0 16.245 15.200 18.066 +RTA C19 C19 C CH2 0 17.290 16.020 18.816 +RTA C20 C20 C CH2 0 18.262 15.131 19.621 +RTA C21 C21 C CH1 0 18.903 14.035 18.779 +RTA C22 C22 C CH1 0 20.429 10.493 15.439 +RTA C23 C23 C CH2 0 19.912 12.974 15.291 +RTA C24 C24 C CH2 0 20.489 13.066 13.903 +RTA C25 C25 C CH2 0 21.496 11.957 13.621 +RTA C26 C26 C CH2 0 20.949 10.564 14.005 +RTA C27 C27 C CH1 0 16.785 9.033 18.454 +RTA C28 C28 C CH2 0 16.433 11.094 19.897 +RTA C29 C29 C CH2 0 16.357 10.269 21.155 +RTA C30 C30 C CH2 0 16.000 8.811 20.883 +RTA C31 C31 C CH2 0 16.828 8.194 19.727 +RTA H71 H71 H H 0 20.980 10.031 18.702 +RTA H72 H72 H H 0 20.292 10.335 20.091 +RTA H81 H81 H H 0 22.796 11.218 19.180 +RTA H82 H82 H H 0 22.421 10.732 20.630 +RTA H91 H91 H H 0 22.808 13.061 20.763 +RTA H101 H101 H H 0 21.060 14.371 20.497 +RTA H111 H111 H H 0 19.152 12.674 20.323 +RTA H112 H112 H H 0 20.584 8.718 16.512 +RTA H131 H131 H H 0 20.168 7.752 14.496 +RTA H132 H132 H H 0 18.768 8.487 14.360 +RTA H141 H141 H H 0 19.382 6.171 15.859 +RTA H142 H142 H H 0 18.081 6.445 14.977 +RTA H151 H151 H H 0 18.402 6.826 17.699 +RTA H152 H152 H H 0 17.040 6.667 16.900 +RTA H116 H116 H H 0 17.019 8.932 16.400 +RTA H171 H171 H H 0 16.179 13.519 16.918 +RTA H172 H172 H H 0 17.293 14.496 16.467 +RTA H181 H181 H H 0 15.643 14.801 18.690 +RTA H182 H182 H H 0 15.741 15.774 17.492 +RTA H191 H191 H H 0 16.837 16.636 19.431 +RTA H192 H192 H H 0 17.803 16.560 18.175 +RTA H201 H201 H H 0 17.773 14.718 20.369 +RTA H202 H202 H H 0 18.974 15.695 20.002 +RTA H221 H221 H H 0 19.505 14.466 18.125 +RTA H222 H222 H H 0 21.185 10.736 16.029 +RTA H231 H231 H H 0 20.572 13.236 15.933 +RTA H232 H232 H H 0 19.174 13.577 15.366 +RTA H241 H241 H H 0 20.914 13.916 13.805 +RTA H242 H242 H H 0 19.774 13.017 13.272 +RTA H251 H251 H H 0 22.322 12.129 14.123 +RTA H252 H252 H H 0 21.721 11.959 12.665 +RTA H261 H261 H H 0 20.219 10.333 13.388 +RTA H262 H262 H H 0 21.662 9.894 13.894 +RTA H227 H227 H H 0 15.834 9.117 18.192 +RTA H281 H281 H H 0 15.549 11.261 19.568 +RTA H282 H282 H H 0 16.838 11.937 20.094 +RTA H291 H291 H H 0 15.700 10.655 21.731 +RTA H292 H292 H H 0 17.201 10.313 21.598 +RTA H301 H301 H H 0 15.045 8.748 20.661 +RTA H302 H302 H H 0 16.151 8.285 21.698 +RTA H311 H311 H H 0 17.765 8.099 20.013 +RTA H312 H312 H H 0 16.479 7.295 19.531 loop_ _chem_comp_tree.comp_id @@ -269,11 +269,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTA RU N2 SING n 2.07 0.06 2.07 0.06 -RTA RU N3 SING n 2.07 0.06 2.07 0.06 -RTA RU N4 SING n 2.07 0.06 2.07 0.06 -RTA RU N5 SING n 2.07 0.06 2.07 0.06 -RTA RU N6 SING n 2.07 0.06 2.07 0.06 +RTA RU N2 SINGLE n 2.1 0.12 2.1 0.12 +RTA RU N3 SINGLE n 2.1 0.12 2.1 0.12 +RTA RU N4 SINGLE n 2.1 0.12 2.1 0.12 +RTA RU N5 SINGLE n 2.1 0.12 2.1 0.12 +RTA RU N6 SINGLE n 2.1 0.12 2.1 0.12 RTA N2 C7 SINGLE n 1.447 0.0200 1.447 0.0200 RTA N2 C11 SINGLE n 1.467 0.0200 1.467 0.0200 RTA N3 C12 SINGLE n 1.467 0.0200 1.467 0.0200 @@ -516,16 +516,16 @@ RTA C27 C31 H312 109.153 1.50 RTA C30 C31 H311 109.626 1.50 RTA C30 C31 H312 109.626 1.50 RTA H311 C31 H312 108.240 1.50 -RTA N5 RU N3 90.003 2.689 -RTA N5 RU N2 90.003 2.689 -RTA N5 RU N4 90.003 2.689 -RTA N5 RU N6 180.0 3.121 -RTA N3 RU N2 90.003 2.689 -RTA N3 RU N4 180.0 3.121 -RTA N3 RU N6 90.003 2.689 -RTA N2 RU N4 90.003 2.689 -RTA N2 RU N6 90.003 2.689 -RTA N4 RU N6 90.003 2.689 +RTA N2 RU N3 90.0 5.0 +RTA N2 RU N4 90.0 5.0 +RTA N2 RU N5 90.0 5.0 +RTA N2 RU N6 90.0 5.0 +RTA N3 RU N4 180.0 5.0 +RTA N3 RU N5 90.0 5.0 +RTA N3 RU N6 90.0 5.0 +RTA N4 RU N5 90.0 5.0 +RTA N4 RU N6 90.0 5.0 +RTA N5 RU N6 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -582,7 +582,7 @@ _chem_comp_chir.volume_sign RTA chir_1 C11 N2 C21 C10 positive RTA chir_2 C12 N3 C22 C13 positive RTA chir_3 C16 N3 C27 C15 positive -RTA chir_4 C21 N4 C11 C20 negative +RTA chir_4 C21 N4 C11 C20 positive RTA chir_5 C22 N5 C12 C26 negative RTA chir_6 C27 N6 C16 C31 negative @@ -641,8 +641,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RTA acedrg 300 'dictionary generator' +RTA acedrg 311 'dictionary generator' RTA 'acedrg_database' 12 'data source' RTA rdkit 2019.09.1 'Chemoinformatics tool' -RTA servalcat 0.4.88 'optimization tool' -RTA metalCoord 0.1.47 'metal coordination analysis' +RTA servalcat 0.4.93 'optimization tool' +RTA metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RTB.cif b/r/RTB.cif index f95b4f7c32..d72cb06c15 100644 --- a/r/RTB.cif +++ b/r/RTB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RTB RTB "(2,2':6',2'-TERPYRIDINE)-(1,10-PHENANTHROLINE) RUTHENIUM (II)" NON-POLYMER 51 32 . data_comp_RTB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTB RU RU RU RU 0.00 18.937 10.465 17.572 -RTB N2 N2 N NRD6 0 20.636 10.335 18.703 -RTB N3 N3 N NRD6 0 19.081 8.840 17.075 -RTB N4 N4 N NRD6 0 18.838 12.372 18.192 -RTB N5 N5 N NRD6 0 20.083 10.930 15.874 -RTB N6 N6 N NRD6 0 17.801 9.722 19.183 -RTB C7 C7 C CR16 0 21.513 9.376 18.967 -RTB C8 C8 C CR16 0 22.578 9.518 19.866 -RTB C9 C9 C CR16 0 22.733 10.701 20.509 -RTB C10 C10 C CR66 0 21.835 11.751 20.269 -RTB C11 C11 C CR66 0 20.788 11.525 19.348 -RTB C12 C12 C CR6 0 19.686 8.553 15.918 -RTB C13 C13 C CR16 0 19.722 7.243 15.429 -RTB C14 C14 C CR16 0 19.119 6.244 16.166 -RTB C15 C15 C CR16 0 18.495 6.550 17.358 -RTB C16 C16 C CR6 0 18.496 7.878 17.794 -RTB C17 C17 C CR16 0 17.990 13.363 17.963 -RTB C18 C18 C CR16 0 18.071 14.618 18.580 -RTB C19 C19 C CR16 0 19.073 14.843 19.466 -RTB C20 C20 C CR66 0 20.001 13.829 19.746 -RTB C21 C21 C CR66 0 19.846 12.593 19.079 -RTB C22 C22 C CR6 0 20.285 9.746 15.240 -RTB C23 C23 C CR16 0 20.594 12.035 15.316 -RTB C24 C24 C CR16 0 21.306 12.037 14.141 -RTB C25 C25 C CR16 0 21.510 10.842 13.498 -RTB C26 C26 C CR16 0 21.000 9.682 14.043 -RTB C27 C27 C CR6 0 17.861 8.372 19.056 -RTB C28 C28 C CR16 0 17.244 10.223 20.294 -RTB C29 C29 C CR16 0 16.741 9.448 21.311 -RTB C30 C30 C CR16 0 16.807 8.083 21.187 -RTB C31 C31 C CR16 0 17.373 7.530 20.057 -RTB C32 C32 C CR16 0 21.077 14.006 20.669 -RTB C33 C33 C CR16 0 21.948 13.020 20.917 -RTB H71 H71 H H 0 21.412 8.552 18.524 -RTB H81 H81 H H 0 23.174 8.805 20.018 -RTB H91 H91 H H 0 23.441 10.819 21.117 -RTB H131 H131 H H 0 20.148 7.040 14.615 -RTB H141 H141 H H 0 19.133 5.352 15.854 -RTB H151 H151 H H 0 18.082 5.872 17.865 -RTB H171 H171 H H 0 17.291 13.212 17.349 -RTB H181 H181 H H 0 17.442 15.290 18.383 -RTB H191 H191 H H 0 19.148 15.678 19.893 -RTB H231 H231 H H 0 20.453 12.858 15.758 -RTB H241 H241 H H 0 21.646 12.841 13.785 -RTB H251 H251 H H 0 21.995 10.813 12.690 -RTB H261 H261 H H 0 21.136 8.859 13.607 -RTB H281 H281 H H 0 17.199 11.162 20.379 -RTB H291 H291 H H 0 16.359 9.846 22.076 -RTB H301 H301 H H 0 16.470 7.527 21.869 -RTB H311 H311 H H 0 17.421 6.594 19.966 -RTB H321 H321 H H 0 21.173 14.833 21.109 -RTB H331 H331 H H 0 22.649 13.162 21.530 +RTB RU RU RU RU 0.00 18.864 10.437 17.609 +RTB N2 N2 N NRD6 1 20.579 10.310 18.742 +RTB N3 N3 N NRD6 1 18.985 8.776 17.052 +RTB N4 N4 N NRD6 1 18.817 12.346 18.307 +RTB N5 N5 N NRD6 1 20.002 10.873 15.940 +RTB N6 N6 N NRD6 1 17.762 9.626 19.162 +RTB C7 C7 C CR16 0 21.442 9.329 18.961 +RTB C8 C8 C CR16 0 22.591 9.467 19.751 +RTB C9 C9 C CR16 0 22.845 10.668 20.331 +RTB C10 C10 C CR66 0 21.964 11.741 20.133 +RTB C11 C11 C CR66 0 20.832 11.512 19.322 +RTB C12 C12 C CR6 0 19.665 8.502 15.935 +RTB C13 C13 C CR16 0 19.777 7.191 15.462 +RTB C14 C14 C CR16 0 19.170 6.176 16.175 +RTB C15 C15 C CR16 0 18.469 6.468 17.329 +RTB C16 C16 C CR6 0 18.394 7.800 17.748 +RTB C17 C17 C CR16 0 17.966 13.340 18.102 +RTB C18 C18 C CR16 0 18.124 14.621 18.648 +RTB C19 C19 C CR16 0 19.204 14.869 19.432 +RTB C20 C20 C CR66 0 20.137 13.850 19.682 +RTB C21 C21 C CR66 0 19.898 12.591 19.092 +RTB C22 C22 C CR6 0 20.258 9.714 15.289 +RTB C23 C23 C CR16 0 20.496 12.007 15.429 +RTB C24 C24 C CR16 0 21.250 12.055 14.281 +RTB C25 C25 C CR16 0 21.512 10.880 13.620 +RTB C26 C26 C CR16 0 21.017 9.692 14.120 +RTB C27 C27 C CR6 0 17.680 8.290 18.968 +RTB C28 C28 C CR16 0 17.150 10.148 20.232 +RTB C29 C29 C CR16 0 16.443 9.397 21.141 +RTB C30 C30 C CR16 0 16.358 8.040 20.945 +RTB C31 C31 C CR16 0 16.978 7.470 19.851 +RTB C32 C32 C CR16 0 21.298 14.036 20.498 +RTB C33 C33 C CR16 0 22.166 13.034 20.712 +RTB H71 H71 H H 0 21.272 8.493 18.561 +RTB H81 H81 H H 0 23.175 8.739 19.877 +RTB H91 H91 H H 0 23.611 10.783 20.866 +RTB H131 H131 H H 0 20.257 6.998 14.674 +RTB H141 H141 H H 0 19.233 5.283 15.873 +RTB H151 H151 H H 0 18.053 5.780 17.819 +RTB H171 H171 H H 0 17.215 13.173 17.559 +RTB H181 H181 H H 0 17.492 15.296 18.473 +RTB H191 H191 H H 0 19.330 15.722 19.809 +RTB H231 H231 H H 0 20.315 12.814 15.885 +RTB H241 H241 H H 0 21.580 12.876 13.955 +RTB H251 H251 H H 0 22.027 10.882 12.830 +RTB H261 H261 H H 0 21.191 8.881 13.673 +RTB H281 H281 H H 0 17.209 11.081 20.366 +RTB H291 H291 H H 0 16.026 9.805 21.882 +RTB H301 H301 H H 0 15.879 7.500 21.552 +RTB H311 H311 H H 0 16.925 6.541 19.708 +RTB H321 H321 H H 0 21.453 14.879 20.890 +RTB H331 H331 H H 0 22.923 13.182 21.253 loop_ _chem_comp_tree.comp_id @@ -208,11 +207,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTB RU N2 SING n 2.07 0.06 2.07 0.06 -RTB RU N3 SING n 2.07 0.06 2.07 0.06 -RTB RU N4 SING n 2.07 0.06 2.07 0.06 -RTB RU N5 SING n 2.07 0.06 2.07 0.06 -RTB RU N6 SING n 2.07 0.06 2.07 0.06 +RTB RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RTB RU N3 SINGLE n 2.07 0.06 2.07 0.06 +RTB RU N4 SINGLE n 2.07 0.06 2.07 0.06 +RTB RU N5 SINGLE n 2.07 0.06 2.07 0.06 +RTB RU N6 SINGLE n 2.07 0.06 2.07 0.06 RTB N2 C7 DOUBLE y 1.325 0.0104 1.325 0.0104 RTB N2 C11 SINGLE y 1.358 0.0123 1.358 0.0123 RTB N3 C12 DOUBLE y 1.341 0.0100 1.341 0.0100 @@ -276,102 +275,112 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RTB C7 N2 C11 117.541 1.50 -RTB C12 N3 C16 117.768 1.50 -RTB C17 N4 C21 117.541 1.50 -RTB C22 N5 C23 117.421 1.50 -RTB C27 N6 C28 117.421 1.50 -RTB N2 C7 C8 124.025 1.50 -RTB N2 C7 H71 117.783 1.50 -RTB C8 C7 H71 118.192 1.50 -RTB C7 C8 C9 118.847 1.50 -RTB C7 C8 H81 120.469 1.50 -RTB C9 C8 H81 120.684 1.50 -RTB C8 C9 C10 119.906 1.50 -RTB C8 C9 H91 120.215 1.50 -RTB C10 C9 H91 119.879 1.50 -RTB C9 C10 C11 117.382 1.50 -RTB C9 C10 C33 122.953 1.50 -RTB C11 C10 C33 119.665 1.50 -RTB N2 C11 C10 122.294 1.50 -RTB N2 C11 C21 118.538 1.50 -RTB C10 C11 C21 119.168 1.50 -RTB N3 C12 C13 122.369 1.50 -RTB N3 C12 C22 116.279 1.50 -RTB C13 C12 C22 121.360 1.50 -RTB C12 C13 C14 118.988 1.50 -RTB C12 C13 H131 120.403 1.50 -RTB C14 C13 H131 120.609 1.50 -RTB C13 C14 C15 119.500 1.50 -RTB C13 C14 H141 120.250 1.50 -RTB C15 C14 H141 120.250 1.50 -RTB C14 C15 C16 118.988 1.50 -RTB C14 C15 H151 120.609 1.50 -RTB C16 C15 H151 120.403 1.50 -RTB N3 C16 C15 122.369 1.50 -RTB N3 C16 C27 116.279 1.50 -RTB C15 C16 C27 121.360 1.50 -RTB N4 C17 C18 124.025 1.50 -RTB N4 C17 H171 117.783 1.50 -RTB C18 C17 H171 118.192 1.50 -RTB C17 C18 C19 118.847 1.50 -RTB C17 C18 H181 120.469 1.50 -RTB C19 C18 H181 120.684 1.50 -RTB C18 C19 C20 119.906 1.50 -RTB C18 C19 H191 120.215 1.50 -RTB C20 C19 H191 119.879 1.50 -RTB C19 C20 C21 117.382 1.50 -RTB C19 C20 C32 122.953 1.50 -RTB C21 C20 C32 119.665 1.50 -RTB N4 C21 C11 118.538 1.50 -RTB N4 C21 C20 122.294 1.50 -RTB C11 C21 C20 119.168 1.50 -RTB N5 C22 C12 116.581 1.50 -RTB N5 C22 C26 122.085 1.50 -RTB C12 C22 C26 121.334 1.50 -RTB N5 C23 C24 123.665 1.50 -RTB N5 C23 H231 117.868 1.86 -RTB C24 C23 H231 118.470 1.50 -RTB C23 C24 C25 118.494 1.50 -RTB C23 C24 H241 120.683 1.50 -RTB C25 C24 H241 120.818 1.50 -RTB C24 C25 C26 119.277 1.50 -RTB C24 C25 H251 120.455 1.50 -RTB C26 C25 H251 120.268 1.50 -RTB C22 C26 C25 119.060 1.50 -RTB C22 C26 H261 120.367 1.50 -RTB C25 C26 H261 120.573 1.50 -RTB N6 C27 C16 116.581 1.50 -RTB N6 C27 C31 122.085 1.50 -RTB C16 C27 C31 121.334 1.50 -RTB N6 C28 C29 123.665 1.50 -RTB N6 C28 H281 117.868 1.86 -RTB C29 C28 H281 118.470 1.50 -RTB C28 C29 C30 118.494 1.50 -RTB C28 C29 H291 120.683 1.50 -RTB C30 C29 H291 120.818 1.50 -RTB C29 C30 C31 119.277 1.50 -RTB C29 C30 H301 120.455 1.50 -RTB C31 C30 H301 120.268 1.50 -RTB C27 C31 C30 119.060 1.50 -RTB C27 C31 H311 120.367 1.50 -RTB C30 C31 H311 120.573 1.50 -RTB C20 C32 C33 121.167 1.50 -RTB C20 C32 H321 119.198 1.50 -RTB C33 C32 H321 119.635 1.50 -RTB C10 C33 C32 121.167 1.50 -RTB C10 C33 H331 119.198 1.50 -RTB C32 C33 H331 119.635 1.50 -RTB N3 RU N6 90.003 2.689 -RTB N3 RU N2 90.003 2.689 -RTB N3 RU N4 180.0 3.121 -RTB N3 RU N5 90.003 2.689 -RTB N6 RU N2 90.003 2.689 -RTB N6 RU N4 90.003 2.689 -RTB N6 RU N5 180.0 3.121 -RTB N2 RU N4 90.003 2.689 -RTB N2 RU N5 90.003 2.689 -RTB N4 RU N5 90.003 2.689 +RTB RU N2 C7 121.2295 5.0 +RTB RU N2 C11 121.2295 5.0 +RTB RU N3 C12 121.1160 5.0 +RTB RU N3 C16 121.1160 5.0 +RTB RU N4 C17 121.2295 5.0 +RTB RU N4 C21 121.2295 5.0 +RTB RU N5 C22 121.2895 5.0 +RTB RU N5 C23 121.2895 5.0 +RTB RU N6 C27 121.2895 5.0 +RTB RU N6 C28 121.2895 5.0 +RTB C7 N2 C11 117.541 1.50 +RTB C12 N3 C16 117.768 1.50 +RTB C17 N4 C21 117.541 1.50 +RTB C22 N5 C23 117.421 1.50 +RTB C27 N6 C28 117.421 1.50 +RTB N2 C7 C8 124.025 1.50 +RTB N2 C7 H71 117.783 1.50 +RTB C8 C7 H71 118.192 1.50 +RTB C7 C8 C9 118.847 1.50 +RTB C7 C8 H81 120.469 1.50 +RTB C9 C8 H81 120.684 1.50 +RTB C8 C9 C10 119.906 1.50 +RTB C8 C9 H91 120.215 1.50 +RTB C10 C9 H91 119.879 1.50 +RTB C9 C10 C11 117.382 1.50 +RTB C9 C10 C33 122.953 1.50 +RTB C11 C10 C33 119.665 1.50 +RTB N2 C11 C10 122.294 1.50 +RTB N2 C11 C21 118.538 1.50 +RTB C10 C11 C21 119.168 1.50 +RTB N3 C12 C13 122.369 1.50 +RTB N3 C12 C22 116.279 1.50 +RTB C13 C12 C22 121.360 1.50 +RTB C12 C13 C14 118.988 1.50 +RTB C12 C13 H131 120.403 1.50 +RTB C14 C13 H131 120.609 1.50 +RTB C13 C14 C15 119.500 1.50 +RTB C13 C14 H141 120.250 1.50 +RTB C15 C14 H141 120.250 1.50 +RTB C14 C15 C16 118.988 1.50 +RTB C14 C15 H151 120.609 1.50 +RTB C16 C15 H151 120.403 1.50 +RTB N3 C16 C15 122.369 1.50 +RTB N3 C16 C27 116.279 1.50 +RTB C15 C16 C27 121.360 1.50 +RTB N4 C17 C18 124.025 1.50 +RTB N4 C17 H171 117.783 1.50 +RTB C18 C17 H171 118.192 1.50 +RTB C17 C18 C19 118.847 1.50 +RTB C17 C18 H181 120.469 1.50 +RTB C19 C18 H181 120.684 1.50 +RTB C18 C19 C20 119.906 1.50 +RTB C18 C19 H191 120.215 1.50 +RTB C20 C19 H191 119.879 1.50 +RTB C19 C20 C21 117.382 1.50 +RTB C19 C20 C32 122.953 1.50 +RTB C21 C20 C32 119.665 1.50 +RTB N4 C21 C11 118.538 1.50 +RTB N4 C21 C20 122.294 1.50 +RTB C11 C21 C20 119.168 1.50 +RTB N5 C22 C12 116.581 1.50 +RTB N5 C22 C26 122.085 1.50 +RTB C12 C22 C26 121.334 1.50 +RTB N5 C23 C24 123.665 1.50 +RTB N5 C23 H231 117.868 1.86 +RTB C24 C23 H231 118.470 1.50 +RTB C23 C24 C25 118.494 1.50 +RTB C23 C24 H241 120.683 1.50 +RTB C25 C24 H241 120.818 1.50 +RTB C24 C25 C26 119.277 1.50 +RTB C24 C25 H251 120.455 1.50 +RTB C26 C25 H251 120.268 1.50 +RTB C22 C26 C25 119.060 1.50 +RTB C22 C26 H261 120.367 1.50 +RTB C25 C26 H261 120.573 1.50 +RTB N6 C27 C16 116.581 1.50 +RTB N6 C27 C31 122.085 1.50 +RTB C16 C27 C31 121.334 1.50 +RTB N6 C28 C29 123.665 1.50 +RTB N6 C28 H281 117.868 1.86 +RTB C29 C28 H281 118.470 1.50 +RTB C28 C29 C30 118.494 1.50 +RTB C28 C29 H291 120.683 1.50 +RTB C30 C29 H291 120.818 1.50 +RTB C29 C30 C31 119.277 1.50 +RTB C29 C30 H301 120.455 1.50 +RTB C31 C30 H301 120.268 1.50 +RTB C27 C31 C30 119.060 1.50 +RTB C27 C31 H311 120.367 1.50 +RTB C30 C31 H311 120.573 1.50 +RTB C20 C32 C33 121.167 1.50 +RTB C20 C32 H321 119.198 1.50 +RTB C33 C32 H321 119.635 1.50 +RTB C10 C33 C32 121.167 1.50 +RTB C10 C33 H331 119.198 1.50 +RTB C32 C33 H331 119.635 1.50 +RTB N3 RU N6 90.0 2.69 +RTB N3 RU N2 90.0 2.69 +RTB N3 RU N4 180.0 3.12 +RTB N3 RU N5 90.0 2.69 +RTB N6 RU N2 90.0 2.69 +RTB N6 RU N4 90.0 2.69 +RTB N6 RU N5 180.0 3.12 +RTB N2 RU N4 90.0 2.69 +RTB N2 RU N5 90.0 2.69 +RTB N4 RU N5 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -383,141 +392,135 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RTB const_21 C8 C7 N2 C11 0.000 0.0 1 -RTB const_103 C10 C11 N2 C7 0.000 0.0 1 -RTB const_37 N3 C12 C13 C14 0.000 0.0 1 -RTB const_40 C22 C12 C13 H131 0.000 0.0 1 -RTB sp2_sp2_117 C13 C12 C22 C26 180.000 5.0 2 -RTB sp2_sp2_120 N3 C12 C22 N5 180.000 5.0 2 -RTB const_41 C12 C13 C14 C15 0.000 0.0 1 -RTB const_44 H131 C13 C14 H141 0.000 0.0 1 -RTB const_45 C13 C14 C15 C16 0.000 0.0 1 -RTB const_48 H141 C14 C15 H151 0.000 0.0 1 -RTB const_49 C14 C15 C16 N3 0.000 0.0 1 -RTB const_52 H151 C15 C16 C27 0.000 0.0 1 -RTB sp2_sp2_121 C15 C16 C27 C31 180.000 5.0 2 -RTB sp2_sp2_124 N3 C16 C27 N6 180.000 5.0 2 -RTB const_55 N4 C17 C18 C19 0.000 0.0 1 -RTB const_58 H171 C17 C18 H181 0.000 0.0 1 -RTB const_59 C17 C18 C19 C20 0.000 0.0 1 -RTB const_62 H181 C18 C19 H191 0.000 0.0 1 -RTB const_63 C18 C19 C20 C21 0.000 0.0 1 -RTB const_66 H191 C19 C20 C32 0.000 0.0 1 -RTB const_sp2_sp2_9 C19 C20 C21 N4 0.000 0.0 1 -RTB const_12 C32 C20 C21 C11 0.000 0.0 1 -RTB const_13 C21 C20 C32 C33 0.000 0.0 1 -RTB const_16 C19 C20 C32 H321 0.000 0.0 1 -RTB const_35 C13 C12 N3 C16 0.000 0.0 1 -RTB const_105 C15 C16 N3 C12 0.000 0.0 1 -RTB const_69 N5 C22 C26 C25 0.000 0.0 1 -RTB const_72 C12 C22 C26 H261 0.000 0.0 1 -RTB const_81 N5 C23 C24 C25 0.000 0.0 1 -RTB const_84 H231 C23 C24 H241 0.000 0.0 1 -RTB const_77 C23 C24 C25 C26 0.000 0.0 1 -RTB const_80 H241 C24 C25 H251 0.000 0.0 1 -RTB const_73 C24 C25 C26 C22 0.000 0.0 1 -RTB const_76 H251 C25 C26 H261 0.000 0.0 1 -RTB const_87 N6 C27 C31 C30 0.000 0.0 1 -RTB const_90 C16 C27 C31 H311 0.000 0.0 1 -RTB const_99 N6 C28 C29 C30 0.000 0.0 1 -RTB const_102 H281 C28 C29 H291 0.000 0.0 1 -RTB const_95 C28 C29 C30 C31 0.000 0.0 1 -RTB const_98 H291 C29 C30 H301 0.000 0.0 1 -RTB const_91 C29 C30 C31 C27 0.000 0.0 1 -RTB const_94 H301 C30 C31 H311 0.000 0.0 1 -RTB const_53 C18 C17 N4 C21 0.000 0.0 1 -RTB const_107 C20 C21 N4 C17 0.000 0.0 1 -RTB const_17 C20 C32 C33 C10 0.000 0.0 1 -RTB const_20 H321 C32 C33 H331 0.000 0.0 1 -RTB const_67 C26 C22 N5 C23 0.000 0.0 1 -RTB const_109 C24 C23 N5 C22 0.000 0.0 1 -RTB const_85 C31 C27 N6 C28 0.000 0.0 1 -RTB const_111 C29 C28 N6 C27 0.000 0.0 1 -RTB const_23 N2 C7 C8 C9 0.000 0.0 1 -RTB const_26 H71 C7 C8 H81 0.000 0.0 1 -RTB const_27 C7 C8 C9 C10 0.000 0.0 1 -RTB const_30 H81 C8 C9 H91 0.000 0.0 1 -RTB const_31 C11 C10 C9 C8 0.000 0.0 1 -RTB const_34 C33 C10 C9 H91 0.000 0.0 1 -RTB const_113 C11 C10 C33 C32 0.000 0.0 1 -RTB const_116 C9 C10 C33 H331 0.000 0.0 1 -RTB const_sp2_sp2_1 C9 C10 C11 N2 0.000 0.0 1 -RTB const_sp2_sp2_4 C33 C10 C11 C21 0.000 0.0 1 -RTB const_sp2_sp2_5 C10 C11 C21 C20 0.000 0.0 1 -RTB const_sp2_sp2_8 N2 C11 C21 N4 0.000 0.0 1 +RTB const_0 C8 C7 N2 C11 0.000 0.0 1 +RTB const_1 C10 C11 N2 C7 0.000 0.0 1 +RTB const_2 N3 C12 C13 C14 0.000 0.0 1 +RTB sp2_sp2_1 N3 C12 C22 N5 180.000 5.0 2 +RTB const_3 C12 C13 C14 C15 0.000 0.0 1 +RTB const_4 C13 C14 C15 C16 0.000 0.0 1 +RTB const_5 C14 C15 C16 N3 0.000 0.0 1 +RTB sp2_sp2_2 N3 C16 C27 N6 180.000 5.0 2 +RTB const_6 N4 C17 C18 C19 0.000 0.0 1 +RTB const_7 C17 C18 C19 C20 0.000 0.0 1 +RTB const_8 C18 C19 C20 C21 0.000 0.0 1 +RTB const_9 C19 C20 C21 N4 0.000 0.0 1 +RTB const_10 C19 C20 C32 C33 180.000 0.0 1 +RTB const_11 C13 C12 N3 C16 0.000 0.0 1 +RTB const_12 C15 C16 N3 C12 0.000 0.0 1 +RTB const_13 N5 C22 C26 C25 0.000 0.0 1 +RTB const_14 N5 C23 C24 C25 0.000 0.0 1 +RTB const_15 C23 C24 C25 C26 0.000 0.0 1 +RTB const_16 C24 C25 C26 C22 0.000 0.0 1 +RTB const_17 N6 C27 C31 C30 0.000 0.0 1 +RTB const_18 N6 C28 C29 C30 0.000 0.0 1 +RTB const_19 C28 C29 C30 C31 0.000 0.0 1 +RTB const_20 C29 C30 C31 C27 0.000 0.0 1 +RTB const_21 C18 C17 N4 C21 0.000 0.0 1 +RTB const_22 C11 C21 N4 C17 180.000 0.0 1 +RTB const_23 C20 C32 C33 C10 0.000 0.0 1 +RTB const_24 C12 C22 N5 C23 180.000 0.0 1 +RTB const_25 C24 C23 N5 C22 0.000 0.0 1 +RTB const_26 C16 C27 N6 C28 180.000 0.0 1 +RTB const_27 C29 C28 N6 C27 0.000 0.0 1 +RTB const_28 N2 C7 C8 C9 0.000 0.0 1 +RTB const_29 C7 C8 C9 C10 0.000 0.0 1 +RTB const_30 C11 C10 C9 C8 0.000 0.0 1 +RTB const_31 C9 C10 C33 C32 180.000 0.0 1 +RTB const_32 C9 C10 C11 N2 0.000 0.0 1 +RTB const_33 N2 C11 C21 N4 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RTB plan-1 C10 0.020 -RTB plan-1 C11 0.020 -RTB plan-1 C21 0.020 -RTB plan-1 C33 0.020 -RTB plan-1 C7 0.020 -RTB plan-1 C8 0.020 -RTB plan-1 C9 0.020 -RTB plan-1 H71 0.020 -RTB plan-1 H81 0.020 -RTB plan-1 H91 0.020 -RTB plan-1 N2 0.020 -RTB plan-2 C12 0.020 -RTB plan-2 C13 0.020 -RTB plan-2 C14 0.020 -RTB plan-2 C15 0.020 -RTB plan-2 C16 0.020 -RTB plan-2 C22 0.020 -RTB plan-2 C27 0.020 -RTB plan-2 H131 0.020 -RTB plan-2 H141 0.020 -RTB plan-2 H151 0.020 -RTB plan-2 N3 0.020 -RTB plan-3 C11 0.020 -RTB plan-3 C17 0.020 -RTB plan-3 C18 0.020 -RTB plan-3 C19 0.020 -RTB plan-3 C20 0.020 -RTB plan-3 C21 0.020 -RTB plan-3 C32 0.020 -RTB plan-3 H171 0.020 -RTB plan-3 H181 0.020 -RTB plan-3 H191 0.020 -RTB plan-3 N4 0.020 -RTB plan-4 C10 0.020 -RTB plan-4 C11 0.020 -RTB plan-4 C19 0.020 -RTB plan-4 C20 0.020 -RTB plan-4 C21 0.020 -RTB plan-4 C32 0.020 -RTB plan-4 C33 0.020 -RTB plan-4 C9 0.020 -RTB plan-4 H321 0.020 -RTB plan-4 H331 0.020 -RTB plan-4 N2 0.020 -RTB plan-4 N4 0.020 -RTB plan-5 C12 0.020 -RTB plan-5 C22 0.020 -RTB plan-5 C23 0.020 -RTB plan-5 C24 0.020 -RTB plan-5 C25 0.020 -RTB plan-5 C26 0.020 -RTB plan-5 H231 0.020 -RTB plan-5 H241 0.020 -RTB plan-5 H251 0.020 -RTB plan-5 H261 0.020 -RTB plan-5 N5 0.020 -RTB plan-6 C16 0.020 -RTB plan-6 C27 0.020 -RTB plan-6 C28 0.020 -RTB plan-6 C29 0.020 -RTB plan-6 C30 0.020 -RTB plan-6 C31 0.020 -RTB plan-6 H281 0.020 -RTB plan-6 H291 0.020 -RTB plan-6 H301 0.020 -RTB plan-6 H311 0.020 -RTB plan-6 N6 0.020 +RTB plan-7 RU 0.060 +RTB plan-7 N2 0.060 +RTB plan-7 C7 0.060 +RTB plan-7 C11 0.060 +RTB plan-8 RU 0.060 +RTB plan-8 N3 0.060 +RTB plan-8 C12 0.060 +RTB plan-8 C16 0.060 +RTB plan-9 RU 0.060 +RTB plan-9 N4 0.060 +RTB plan-9 C17 0.060 +RTB plan-9 C21 0.060 +RTB plan-10 RU 0.060 +RTB plan-10 N5 0.060 +RTB plan-10 C22 0.060 +RTB plan-10 C23 0.060 +RTB plan-11 RU 0.060 +RTB plan-11 N6 0.060 +RTB plan-11 C27 0.060 +RTB plan-11 C28 0.060 +RTB plan-1 C10 0.020 +RTB plan-1 C11 0.020 +RTB plan-1 C21 0.020 +RTB plan-1 C33 0.020 +RTB plan-1 C7 0.020 +RTB plan-1 C8 0.020 +RTB plan-1 C9 0.020 +RTB plan-1 H71 0.020 +RTB plan-1 H81 0.020 +RTB plan-1 H91 0.020 +RTB plan-1 N2 0.020 +RTB plan-2 C12 0.020 +RTB plan-2 C13 0.020 +RTB plan-2 C14 0.020 +RTB plan-2 C15 0.020 +RTB plan-2 C16 0.020 +RTB plan-2 C22 0.020 +RTB plan-2 C27 0.020 +RTB plan-2 H131 0.020 +RTB plan-2 H141 0.020 +RTB plan-2 H151 0.020 +RTB plan-2 N3 0.020 +RTB plan-3 C11 0.020 +RTB plan-3 C17 0.020 +RTB plan-3 C18 0.020 +RTB plan-3 C19 0.020 +RTB plan-3 C20 0.020 +RTB plan-3 C21 0.020 +RTB plan-3 C32 0.020 +RTB plan-3 H171 0.020 +RTB plan-3 H181 0.020 +RTB plan-3 H191 0.020 +RTB plan-3 N4 0.020 +RTB plan-4 C10 0.020 +RTB plan-4 C11 0.020 +RTB plan-4 C19 0.020 +RTB plan-4 C20 0.020 +RTB plan-4 C21 0.020 +RTB plan-4 C32 0.020 +RTB plan-4 C33 0.020 +RTB plan-4 C9 0.020 +RTB plan-4 H321 0.020 +RTB plan-4 H331 0.020 +RTB plan-4 N2 0.020 +RTB plan-4 N4 0.020 +RTB plan-5 C12 0.020 +RTB plan-5 C22 0.020 +RTB plan-5 C23 0.020 +RTB plan-5 C24 0.020 +RTB plan-5 C25 0.020 +RTB plan-5 C26 0.020 +RTB plan-5 H231 0.020 +RTB plan-5 H241 0.020 +RTB plan-5 H251 0.020 +RTB plan-5 H261 0.020 +RTB plan-5 N5 0.020 +RTB plan-6 C16 0.020 +RTB plan-6 C27 0.020 +RTB plan-6 C28 0.020 +RTB plan-6 C29 0.020 +RTB plan-6 C30 0.020 +RTB plan-6 C31 0.020 +RTB plan-6 H281 0.020 +RTB plan-6 H291 0.020 +RTB plan-6 H301 0.020 +RTB plan-6 H311 0.020 +RTB plan-6 N6 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -566,14 +569,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RTB acedrg 289 "dictionary generator" -RTB acedrg_database 12 "data source" -RTB rdkit 2019.09.1 "Chemoinformatics tool" -RTB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RTB servalcat 0.4.62 'optimization tool' +RTB acedrg 311 'dictionary generator' +RTB 'acedrg_database' 12 'data source' +RTB rdkit 2019.09.1 'Chemoinformatics tool' +RTB servalcat 0.4.93 'optimization tool' +RTB metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RTC.cif b/r/RTC.cif index 3662ba1432..ef166af858 100644 --- a/r/RTC.cif +++ b/r/RTC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RTC RTC "RHENIUM (I) TRICARBONYL" NON-POLYMER 6 6 . data_comp_RTC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,13 +20,13 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RTC RE RE RE RE 6.00 39.258 36.543 61.963 -RTC O1 O1 O O 0 41.634 36.796 59.638 -RTC O2 O2 O O 0 41.179 38.373 63.982 -RTC O3 O3 O O 0 40.808 33.823 63.112 -RTC C1 C1 C C -2 40.625 36.689 60.623 -RTC C2 C2 C C -2 40.365 37.596 63.127 -RTC C3 C3 C C -2 40.150 34.976 62.624 +RTC RE RE RE RE 6.00 39.180 36.607 61.910 +RTC O1 O1 O O 0 41.726 36.555 60.074 +RTC O2 O2 O O 0 40.968 37.787 64.205 +RTC O3 O3 O O 0 39.953 33.732 62.909 +RTC C1 C1 C C -2 40.737 36.575 60.787 +RTC C2 C2 C C -2 40.273 37.329 63.313 +RTC C3 C3 C C -2 39.652 34.849 62.521 loop_ _chem_comp_tree.comp_id @@ -64,12 +63,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RTC RE C1 SING n 1.92 0.02 1.92 0.02 -RTC RE C2 SING n 1.92 0.02 1.92 0.02 -RTC RE C3 SING n 1.92 0.02 1.92 0.02 -RTC O1 C1 DOUBLE n 1.414 0.0200 1.414 0.0200 -RTC O2 C2 DOUBLE n 1.414 0.0200 1.414 0.0200 -RTC O3 C3 DOUBLE n 1.414 0.0200 1.414 0.0200 +RTC RE C1 SINGLE n 1.92 0.02 1.92 0.02 +RTC RE C2 SINGLE n 1.92 0.02 1.92 0.02 +RTC RE C3 SINGLE n 1.92 0.02 1.92 0.02 +RTC O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +RTC O2 C2 DOUBLE n 1.220 0.0200 1.220 0.0200 +RTC O3 C3 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -81,23 +80,17 @@ _chem_comp_angle.value_angle_esd RTC RE C1 O1 180.00 5.0 RTC RE C2 O2 180.00 5.0 RTC RE C3 O3 180.00 5.0 -RTC C1 RE C3 88.361 1.721 -RTC C1 RE C2 88.361 1.721 -RTC C3 RE C2 88.361 1.721 +RTC C1 RE C3 88.36 1.72 +RTC C1 RE C2 88.36 1.72 +RTC C3 RE C2 88.36 1.72 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RTC acedrg 290 "dictionary generator" -RTC acedrg_database 12 "data source" -RTC rdkit 2019.09.1 "Chemoinformatics tool" -RTC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RTC servalcat 0.4.62 'optimization tool' +RTC acedrg 311 'dictionary generator' +RTC 'acedrg_database' 12 'data source' +RTC rdkit 2019.09.1 'Chemoinformatics tool' +RTC servalcat 0.4.93 'optimization tool' +RTC metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU0.cif b/r/RU0.cif index 1f9885a5a0..b0b3be8ec7 100644 --- a/r/RU0.cif +++ b/r/RU0.cif @@ -20,38 +20,38 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU0 RU1 RU1 RU RU 3.00 -34.046 -3.529 -23.097 -RU0 RU2 RU2 RU RU 3.00 -33.925 -2.566 -21.699 -RU0 C1 C1 C C 0 -34.765 -5.133 -20.897 -RU0 O1 O1 O OC -1 -34.405 -5.373 -22.071 -RU0 C2 C2 C C 0 -31.328 -3.418 -22.371 -RU0 O2 O2 O OC -1 -31.837 -2.888 -21.359 -RU0 C3 C3 C C 0 -36.631 -2.598 -22.478 -RU0 O3 O3 O O 0 -35.995 -2.039 -21.556 -RU0 O11 O11 O O 0 -34.498 -4.071 -20.289 -RU0 C20 C20 C CH3 0 -29.846 -3.273 -22.585 -RU0 O22 O22 O O 0 -31.978 -4.066 -23.221 -RU0 C30 C30 C CH3 0 -38.126 -2.705 -22.351 -RU0 O33 O33 O OC -1 -36.098 -3.076 -23.504 -RU0 C6 C6 C CH3 0 -35.563 -6.186 -20.180 -RU0 O7 O7 O O 0 -33.232 -2.059 -24.421 -RU0 O8 O8 O OC -1 -33.830 -0.717 -22.772 -RU0 C7 C7 C C 0 -33.368 -0.921 -23.916 -RU0 C8 C8 C CH3 0 -32.954 0.274 -24.728 -RU0 CL1 CL1 CL CL -1 -33.093 -1.204 -19.840 -RU0 CL2 CL2 CL CL -1 -34.226 -4.910 -25.113 -RU0 H20 H20 H H 0 -29.461 -2.753 -21.863 -RU0 H20A H20A H H 0 -29.681 -2.823 -23.427 -RU0 H9 H9 H H 0 -29.433 -4.149 -22.604 -RU0 H30 H30 H H 0 -38.413 -2.302 -21.518 -RU0 H30A H30A H H 0 -38.387 -3.638 -22.362 -RU0 H12 H12 H H 0 -38.549 -2.246 -23.092 -RU0 H1 H1 H H 0 -35.778 -5.881 -19.285 -RU0 H2 H2 H H 0 -35.047 -7.004 -20.124 -RU0 H3 H3 H H 0 -36.384 -6.358 -20.665 -RU0 H4 H4 H H 0 -32.618 -0.015 -25.590 -RU0 H5 H5 H H 0 -32.259 0.761 -24.260 -RU0 H6 H6 H H 0 -33.717 0.857 -24.862 +RU0 RU1 RU1 RU RU 3.00 -34.046 -3.655 -23.222 +RU0 RU2 RU2 RU RU 3.00 -33.896 -2.499 -21.539 +RU0 C1 C1 C C 0 -34.678 -5.130 -20.943 +RU0 O1 O1 O OC -1 -34.886 -5.218 -22.174 +RU0 C2 C2 C C 0 -31.443 -3.498 -22.366 +RU0 O2 O2 O OC -1 -31.830 -2.649 -21.531 +RU0 C3 C3 C C 0 -36.524 -2.681 -22.549 +RU0 O3 O3 O O 0 -35.966 -2.310 -21.490 +RU0 O11 O11 O O 0 -33.995 -4.230 -20.402 +RU0 C20 C20 C CH3 0 -30.025 -3.419 -22.858 +RU0 O22 O22 O O 0 -32.168 -4.408 -22.823 +RU0 C30 C30 C CH3 0 -38.017 -2.862 -22.538 +RU0 O33 O33 O OC -1 -35.922 -2.915 -23.619 +RU0 C6 C6 C CH3 0 -35.293 -6.180 -20.061 +RU0 O7 O7 O O 0 -33.219 -2.099 -24.305 +RU0 O8 O8 O OC -1 -33.766 -0.752 -22.641 +RU0 C7 C7 C C 0 -33.632 -1.005 -23.858 +RU0 C8 C8 C CH3 0 -33.993 0.074 -24.841 +RU0 CL1 CL1 CL CL -1 -33.773 -1.238 -19.572 +RU0 CL2 CL2 CL CL -1 -34.142 -4.940 -25.175 +RU0 H20 H20 H H 0 -29.568 -2.682 -22.425 +RU0 H20A H20A H H 0 -30.020 -3.278 -23.817 +RU0 H9 H9 H H 0 -29.563 -4.246 -22.654 +RU0 H30 H30 H H 0 -38.368 -2.635 -21.663 +RU0 H30A H30A H H 0 -38.234 -3.784 -22.740 +RU0 H12 H12 H H 0 -38.419 -2.284 -23.203 +RU0 H1 H1 H H 0 -35.079 -5.997 -19.134 +RU0 H2 H2 H H 0 -34.947 -7.052 -20.302 +RU0 H3 H3 H H 0 -36.256 -6.176 -20.173 +RU0 H4 H4 H H 0 -33.868 -0.251 -25.745 +RU0 H5 H5 H H 0 -33.426 0.847 -24.698 +RU0 H6 H6 H H 0 -34.920 0.329 -24.717 loop_ _chem_comp_acedrg.comp_id @@ -98,16 +98,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU0 RU1 O1 SING n 2.140 0.04 2.140 0.04 -RU0 RU1 O33 SING n 2.140 0.04 2.140 0.04 -RU0 RU1 O22 SING n 2.140 0.04 2.140 0.04 -RU0 RU1 O7 SING n 2.140 0.04 2.140 0.04 -RU0 RU1 CL2 SING n 2.450 0.04 2.450 0.04 -RU0 O2 RU2 SING n 2.140 0.04 2.140 0.04 -RU0 RU2 O3 SING n 2.140 0.04 2.140 0.04 -RU0 RU2 O11 SING n 2.140 0.04 2.140 0.04 -RU0 RU2 O8 SING n 2.140 0.04 2.140 0.04 -RU0 RU2 CL1 SING n 2.450 0.04 2.450 0.04 +RU0 RU1 O1 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU1 O33 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU1 O22 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU1 O7 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU1 CL2 SINGLE n 2.34 0.01 2.34 0.01 +RU0 O2 RU2 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU2 O3 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU2 O11 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU2 O8 SINGLE n 2.06 0.07 2.06 0.07 +RU0 RU2 CL1 SINGLE n 2.34 0.01 2.34 0.01 RU0 C1 O11 DOUBLE n 1.251 0.0200 1.251 0.0200 RU0 C1 C6 SINGLE n 1.502 0.0200 1.502 0.0200 RU0 C1 O1 SINGLE n 1.251 0.0200 1.251 0.0200 @@ -184,6 +184,26 @@ RU0 C7 C8 H6 109.683 1.50 RU0 H4 C8 H5 109.386 2.29 RU0 H4 C8 H6 109.386 2.29 RU0 H5 C8 H6 109.386 2.29 +RU0 O1 RU1 O33 90.0 5.0 +RU0 O1 RU1 O22 90.0 5.0 +RU0 O1 RU1 O7 180.0 5.0 +RU0 O1 RU1 CL2 90.0 5.0 +RU0 O33 RU1 O22 180.0 5.0 +RU0 O33 RU1 O7 90.0 5.0 +RU0 O33 RU1 CL2 90.0 5.0 +RU0 O22 RU1 O7 90.0 5.0 +RU0 O22 RU1 CL2 90.0 5.0 +RU0 O7 RU1 CL2 90.0 5.0 +RU0 O2 RU2 O3 180.0 5.0 +RU0 O2 RU2 O11 90.0 5.0 +RU0 O2 RU2 O8 90.0 5.0 +RU0 O2 RU2 CL1 90.0 5.0 +RU0 O3 RU2 O11 90.0 5.0 +RU0 O3 RU2 O8 90.0 5.0 +RU0 O3 RU2 CL1 90.0 5.0 +RU0 O11 RU2 O8 180.0 5.0 +RU0 O11 RU2 CL1 90.0 5.0 +RU0 O8 RU2 CL1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -227,7 +247,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RU0 acedrg 300 "dictionary generator" -RU0 acedrg_database 12 "data source" -RU0 rdkit 2019.09.1 "Chemoinformatics tool" -RU0 servalcat 0.4.88 'optimization tool' +RU0 acedrg 311 'dictionary generator' +RU0 'acedrg_database' 12 'data source' +RU0 rdkit 2019.09.1 'Chemoinformatics tool' +RU0 servalcat 0.4.93 'optimization tool' +RU0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU1.cif b/r/RU1.cif index 495946ca50..fc3c0a256b 100644 --- a/r/RU1.cif +++ b/r/RU1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RU1 RU1 bis(oxidaniumylidynemethyl)ruthenium(2+) NON-POLYMER 4 4 . data_comp_RU1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,11 +20,11 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU1 RU RU RU RU 4.00 18.784 -6.359 38.360 -RU1 O1 O1 O O 0 17.085 -7.952 36.003 -RU1 C1 C1 C C -2 17.805 -7.277 37.015 -RU1 C2 C2 C C -2 17.865 -7.338 39.705 -RU1 O2 O2 O O 0 17.189 -8.059 40.716 +RU1 RU RU RU RU 4.00 18.676 -6.517 38.376 +RU1 O1 O1 O O 0 16.941 -7.953 36.216 +RU1 C1 C1 C C -2 17.620 -7.391 37.061 +RU1 C2 C2 C C -2 17.771 -7.478 39.742 +RU1 O2 O2 O O 0 17.190 -8.096 40.619 loop_ _chem_comp_tree.comp_id @@ -58,10 +57,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU1 C1 RU SING n 1.9 0.05 1.9 0.05 -RU1 RU C2 SING n 1.9 0.05 1.9 0.05 -RU1 O1 C1 DOUBLE n 1.414 0.0200 1.414 0.0200 -RU1 C2 O2 DOUBLE n 1.414 0.0200 1.414 0.0200 +RU1 C1 RU SINGLE n 1.9 0.05 1.9 0.05 +RU1 RU C2 SINGLE n 1.9 0.05 1.9 0.05 +RU1 O1 C1 DOUBLE n 1.220 0.0200 1.220 0.0200 +RU1 C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -79,14 +78,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RU1 acedrg 289 "dictionary generator" -RU1 acedrg_database 12 "data source" -RU1 rdkit 2019.09.1 "Chemoinformatics tool" -RU1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RU1 servalcat 0.4.62 'optimization tool' +RU1 acedrg 311 'dictionary generator' +RU1 'acedrg_database' 12 'data source' +RU1 rdkit 2019.09.1 'Chemoinformatics tool' +RU1 servalcat 0.4.93 'optimization tool' +RU1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU2.cif b/r/RU2.cif index 2f12f31a9e..b59bbd6d30 100644 --- a/r/RU2.cif +++ b/r/RU2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RU2 RU2 pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium NON-POLYMER 17 7 . data_comp_RU2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,24 +20,24 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU2 RU RU RU RU 2.00 11.016 -18.701 -5.279 -RU2 O3 O3 O OH2 0 10.841 -16.640 -5.041 -RU2 C2 C2 C C -2 12.857 -18.509 -5.268 -RU2 O2 O2 O O 0 14.265 -18.353 -5.222 -RU2 O1 O1 O OH2 0 11.146 -19.541 -3.379 -RU2 O5 O5 O OH2 0 11.281 -20.719 -5.710 -RU2 O4 O4 O OH2 0 8.985 -18.922 -5.314 -RU2 O6 O6 O OH2 0 10.442 -17.664 -3.660 -RU2 H1 H1 H H 0 10.272 -16.335 -5.618 -RU2 H9 H9 H H 0 11.594 -16.244 -5.203 -RU2 H5 H5 H H 0 10.492 -20.091 -3.262 -RU2 H10 H10 H H 0 11.878 -19.993 -3.312 -RU2 H6 H6 H H 0 10.623 -20.999 -6.192 -RU2 H8 H8 H H 0 12.003 -20.830 -6.171 -RU2 H7 H7 H H 0 8.614 -18.155 -5.457 -RU2 H11 H11 H H 0 8.764 -19.440 -5.967 -RU2 H2 H2 H H 0 9.650 -17.797 -3.327 -RU2 H3 H3 H H 0 10.990 -17.457 -3.010 +RU2 RU RU RU RU 2.00 0.166 0.003 0.001 +RU2 O3 O3 O OH2 0 0.054 0.745 -1.938 +RU2 C2 C2 C C -2 -1.674 0.013 0.043 +RU2 O2 O2 O O 0 -2.894 0.020 0.070 +RU2 O1 O1 O OH2 0 0.132 1.945 0.745 +RU2 O5 O5 O OH2 0 0.162 -0.739 1.945 +RU2 O4 O4 O OH2 0 2.206 0.005 -0.063 +RU2 O6 O6 O OH2 0 0.084 -1.939 -0.739 +RU2 H1 H1 H H 0 -0.589 1.319 -1.991 +RU2 H9 H9 H H 0 0.786 1.160 -2.130 +RU2 H5 H5 H H 0 -0.507 2.021 1.320 +RU2 H10 H10 H H 0 0.872 2.108 1.158 +RU2 H6 H6 H H 0 -0.556 -1.196 2.088 +RU2 H8 H8 H H 0 0.831 -1.273 2.056 +RU2 H7 H7 H H 0 2.471 -0.342 -0.808 +RU2 H11 H11 H H 0 2.523 -0.483 0.575 +RU2 H2 H2 H H 0 -0.592 -2.017 -1.269 +RU2 H3 H3 H H 0 0.795 -2.101 -1.202 loop_ _chem_comp_tree.comp_id @@ -97,13 +96,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU2 RU O3 SING n 2.08 0.01 2.08 0.01 -RU2 RU C2 SING n 1.85 0.02 1.85 0.02 -RU2 RU O1 SING n 2.08 0.01 2.08 0.01 -RU2 RU O5 SING n 2.08 0.01 2.08 0.01 -RU2 RU O4 SING n 2.04 0.03 2.04 0.03 -RU2 RU O6 SING n 2.0 0.01 2.0 0.01 -RU2 C2 O2 DOUBLE n 1.414 0.0200 1.414 0.0200 +RU2 RU O3 SINGLE n 2.08 0.01 2.08 0.01 +RU2 RU C2 SINGLE n 1.84 0.02 1.84 0.02 +RU2 RU O1 SINGLE n 2.08 0.01 2.08 0.01 +RU2 RU O5 SINGLE n 2.08 0.01 2.08 0.01 +RU2 RU O4 SINGLE n 2.04 0.03 2.04 0.03 +RU2 RU O6 SINGLE n 2.08 0.01 2.08 0.01 +RU2 C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 RU2 O3 H1 SINGLE n 0.972 0.0180 0.863 0.0200 RU2 O3 H9 SINGLE n 0.972 0.0180 0.863 0.0200 RU2 O1 H5 SINGLE n 0.972 0.0180 0.863 0.0200 @@ -138,30 +137,29 @@ RU2 H5 O1 H10 107.391 3.00 RU2 H6 O5 H8 107.391 3.00 RU2 H7 O4 H11 107.391 3.00 RU2 H2 O6 H3 107.391 3.00 -RU2 O4 RU O1 91.555 1.178 -RU2 O4 RU O3 91.555 1.178 -RU2 O4 RU C2 178.851 1.391 -RU2 O4 RU O5 91.555 1.178 -RU2 O1 RU O3 89.964 4.12 -RU2 O1 RU C2 88.442 1.575 -RU2 O1 RU O5 89.964 4.12 -RU2 O3 RU C2 88.442 1.575 -RU2 O3 RU O5 176.639 1.841 -RU2 C2 RU O5 88.442 1.575 +RU2 O3 RU C2 88.44 1.57 +RU2 O3 RU O1 89.96 4.12 +RU2 O3 RU O5 176.64 1.84 +RU2 O3 RU O4 91.55 1.18 +RU2 O3 RU O6 89.96 4.12 +RU2 C2 RU O1 88.44 1.57 +RU2 C2 RU O5 88.44 1.57 +RU2 C2 RU O4 178.85 1.39 +RU2 C2 RU O6 88.44 1.57 +RU2 O1 RU O5 89.96 4.12 +RU2 O1 RU O4 91.55 1.18 +RU2 O1 RU O6 176.64 1.84 +RU2 O5 RU O4 91.55 1.18 +RU2 O5 RU O6 89.96 4.12 +RU2 O4 RU O6 91.55 1.18 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RU2 acedrg 289 "dictionary generator" -RU2 acedrg_database 12 "data source" -RU2 rdkit 2019.09.1 "Chemoinformatics tool" -RU2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RU2 servalcat 0.4.62 'optimization tool' +RU2 acedrg 311 'dictionary generator' +RU2 'acedrg_database' 12 'data source' +RU2 rdkit 2019.09.1 'Chemoinformatics tool' +RU2 servalcat 0.4.93 'optimization tool' +RU2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU3.cif b/r/RU3.cif index 052883e97a..f076433d64 100644 --- a/r/RU3.cif +++ b/r/RU3.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RU3 RU3 "ruthenium(6+) formate azanide tetraamino(formato-kappaO)oxidoruthenate(1-) (1/1/4/1)" NON-POLYMER 33 15 . data_comp_RU3 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,41 +20,41 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU3 RU RU RU RU 7.00 -3.653 -40.067 -26.787 -RU3 RU1 RU1 RU RU 7.00 -5.440 -37.018 -26.464 -RU3 N N N N -1 -6.943 -38.475 -26.637 -RU3 C C C C1 0 -6.757 -34.750 -25.683 -RU3 O O O O -2 -4.198 -38.353 -26.488 -RU3 C1 C1 C C1 0 -3.780 -42.768 -27.252 -RU3 N1 N1 N N -1 -5.303 -36.914 -28.557 -RU3 N2 N2 N N -1 -3.887 -35.615 -26.294 -RU3 N3 N3 N N -1 -5.525 -37.183 -24.371 -RU3 N4 N4 N N -1 -4.998 -40.176 -28.397 -RU3 N5 N5 N N -1 -2.172 -39.324 -28.078 -RU3 N6 N6 N N -1 -2.330 -39.886 -25.166 -RU3 N7 N7 N N -1 -5.157 -40.736 -25.481 -RU3 O1 O1 O OC -1 -6.759 -35.685 -26.510 -RU3 O2 O2 O O 0 -7.373 -34.710 -24.602 -RU3 O3 O3 O OC -1 -3.005 -41.803 -27.091 -RU3 O4 O4 O O 0 -4.281 -43.150 -28.326 -RU3 H1 H1 H H 0 -7.730 -38.117 -26.419 -RU3 H2 H2 H H 0 -6.987 -38.758 -27.482 -RU3 H3 H3 H H 0 -6.226 -33.985 -25.902 -RU3 H4 H4 H H 0 -4.013 -43.266 -26.470 -RU3 H5 H5 H H 0 -5.982 -36.432 -28.876 -RU3 H6 H6 H H 0 -4.541 -36.511 -28.785 -RU3 H7 H7 H H 0 -4.003 -34.967 -26.897 -RU3 H8 H8 H H 0 -3.106 -36.014 -26.457 -RU3 H9 H9 H H 0 -6.341 -37.448 -24.126 -RU3 H10 H10 H H 0 -4.937 -37.796 -24.097 -RU3 H11 H11 H H 0 -5.709 -40.666 -28.173 -RU3 H12 H12 H H 0 -4.604 -40.553 -29.103 -RU3 H13 H13 H H 0 -2.558 -38.992 -28.810 -RU3 H14 H14 H H 0 -1.723 -38.668 -27.675 -RU3 H15 H15 H H 0 -2.726 -39.432 -24.508 -RU3 H16 H16 H H 0 -1.601 -39.438 -25.417 -RU3 H17 H17 H H 0 -5.859 -40.188 -25.531 -RU3 H18 H18 H H 0 -4.850 -40.724 -24.643 +RU3 RU1 RU1 RU RU 7.00 -5.515 -37.103 -26.403 +RU3 RU RU RU RU 7.00 -3.726 -40.049 -26.641 +RU3 N N N N -1 -6.890 -38.686 -26.519 +RU3 C C C C1 0 -7.285 -35.054 -25.897 +RU3 O O O O -2 -4.054 -38.255 -26.167 +RU3 C1 C1 C C1 0 -3.945 -42.785 -27.271 +RU3 N1 N1 N N -1 -5.219 -37.187 -28.481 +RU3 N2 N2 N N -1 -4.204 -35.467 -26.288 +RU3 N3 N3 N N -1 -5.745 -37.065 -24.315 +RU3 N4 N4 N N -1 -5.030 -39.986 -28.288 +RU3 N5 N5 N N -1 -2.146 -39.419 -27.872 +RU3 N6 N6 N N -1 -2.401 -40.178 -25.017 +RU3 N7 N7 N N -1 -5.286 -40.740 -25.415 +RU3 O1 O1 O OC -1 -6.949 -35.933 -26.717 +RU3 O2 O2 O O 0 -6.546 -34.474 -25.080 +RU3 O3 O3 O OC -1 -3.187 -41.813 -27.072 +RU3 O4 O4 O O 0 -4.304 -43.235 -28.374 +RU3 H1 H1 H H 0 -7.719 -38.356 -26.537 +RU3 H2 H2 H H 0 -6.768 -39.169 -27.255 +RU3 H3 H3 H H 0 -8.207 -34.800 -25.895 +RU3 H4 H4 H H 0 -4.284 -43.230 -26.495 +RU3 H5 H5 H H 0 -5.789 -37.754 -28.864 +RU3 H6 H6 H H 0 -4.388 -37.459 -28.656 +RU3 H7 H7 H H 0 -4.304 -35.052 -25.505 +RU3 H8 H8 H H 0 -3.362 -35.757 -26.345 +RU3 H9 H9 H H 0 -6.552 -37.377 -24.098 +RU3 H10 H10 H H 0 -5.130 -37.590 -23.938 +RU3 H11 H11 H H 0 -5.512 -40.725 -28.420 +RU3 H12 H12 H H 0 -4.565 -39.819 -29.030 +RU3 H13 H13 H H 0 -2.447 -38.843 -28.482 +RU3 H14 H14 H H 0 -1.528 -39.008 -27.377 +RU3 H15 H15 H H 0 -2.681 -40.811 -24.455 +RU3 H16 H16 H H 0 -1.590 -40.403 -25.313 +RU3 H17 H17 H H 0 -5.959 -41.063 -25.903 +RU3 H18 H18 H H 0 -4.999 -41.378 -24.861 loop_ _chem_comp_acedrg.comp_id @@ -105,18 +104,18 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU3 N1 RU1 SING n 2.1 0.01 2.1 0.01 -RU3 N4 RU SING n 2.1 0.01 2.1 0.01 -RU3 N5 RU SING n 2.1 0.01 2.1 0.01 -RU3 O3 RU SING n 1.82 0.05 1.82 0.05 -RU3 O1 RU1 SING n 1.82 0.05 1.82 0.05 -RU3 RU O SING n 1.82 0.05 1.82 0.05 -RU3 RU N7 SING n 2.1 0.01 2.1 0.01 -RU3 RU N6 SING n 2.1 0.01 2.1 0.01 -RU3 N RU1 SING n 2.1 0.01 2.1 0.01 -RU3 RU1 N2 SING n 2.1 0.01 2.1 0.01 -RU3 RU1 O SING n 1.82 0.05 1.82 0.05 -RU3 RU1 N3 SING n 2.1 0.01 2.1 0.01 +RU3 N1 RU1 SINGLE n 2.1 0.01 2.1 0.01 +RU3 N4 RU SINGLE n 2.1 0.01 2.1 0.01 +RU3 N5 RU SINGLE n 2.1 0.01 2.1 0.01 +RU3 O3 RU SINGLE n 1.82 0.05 1.82 0.05 +RU3 O1 RU1 SINGLE n 1.82 0.05 1.82 0.05 +RU3 RU O SINGLE n 1.82 0.05 1.82 0.05 +RU3 RU N7 SINGLE n 2.1 0.01 2.1 0.01 +RU3 RU N6 SINGLE n 2.1 0.01 2.1 0.01 +RU3 N RU1 SINGLE n 2.1 0.01 2.1 0.01 +RU3 RU1 N2 SINGLE n 2.1 0.01 2.1 0.01 +RU3 RU1 O SINGLE n 1.82 0.05 1.82 0.05 +RU3 RU1 N3 SINGLE n 2.1 0.01 2.1 0.01 RU3 C1 O4 DOUBLE n 1.245 0.0200 1.245 0.0200 RU3 C1 O3 SINGLE n 1.245 0.0200 1.245 0.0200 RU3 C O1 SINGLE n 1.245 0.0200 1.245 0.0200 @@ -154,6 +153,7 @@ RU3 RU1 N H1 109.47 5.0 RU3 RU1 N H2 109.47 5.0 RU3 RU1 N2 H7 109.47 5.0 RU3 RU1 N2 H8 109.47 5.0 +RU3 RU1 O RU 109.47 5.0 RU3 RU1 N3 H9 109.47 5.0 RU3 RU1 N3 H10 109.47 5.0 RU3 RU N4 H11 109.47 5.0 @@ -179,36 +179,36 @@ RU3 H11 N4 H12 108.363 3.00 RU3 H13 N5 H14 108.363 3.00 RU3 H15 N6 H16 108.363 3.00 RU3 H17 N7 H18 108.363 3.00 -RU3 N7 RU O3 90.0 2.856 -RU3 N7 RU O 90.0 2.856 -RU3 N7 RU N4 89.983 1.188 -RU3 N7 RU N5 177.614 1.225 -RU3 N7 RU N6 89.983 1.188 -RU3 O3 RU O 174.974 5.133 -RU3 O3 RU N4 90.0 2.856 -RU3 O3 RU N5 90.0 2.856 -RU3 O3 RU N6 90.0 2.856 -RU3 O RU N4 90.0 2.856 -RU3 O RU N5 90.0 2.856 -RU3 O RU N6 90.0 2.856 -RU3 N4 RU N5 89.983 1.188 -RU3 N4 RU N6 177.614 1.225 -RU3 N5 RU N6 89.983 1.188 -RU3 N RU1 N1 89.983 1.188 -RU3 N RU1 O1 90.0 2.856 -RU3 N RU1 O 90.0 2.856 -RU3 N RU1 N2 177.614 1.225 -RU3 N RU1 N3 89.983 1.188 -RU3 N1 RU1 O1 90.0 2.856 -RU3 N1 RU1 O 90.0 2.856 -RU3 N1 RU1 N2 89.983 1.188 -RU3 N1 RU1 N3 177.614 1.225 -RU3 O1 RU1 O 174.974 5.133 -RU3 O1 RU1 N2 90.0 2.856 -RU3 O1 RU1 N3 90.0 2.856 -RU3 O RU1 N2 90.0 2.856 -RU3 O RU1 N3 90.0 2.856 -RU3 N2 RU1 N3 89.983 1.188 +RU3 N7 RU O3 90.0 2.86 +RU3 N7 RU O 90.0 2.86 +RU3 N7 RU N4 89.98 1.19 +RU3 N7 RU N5 177.61 1.23 +RU3 N7 RU N6 89.98 1.19 +RU3 O3 RU O 174.97 5.13 +RU3 O3 RU N4 90.0 2.86 +RU3 O3 RU N5 90.0 2.86 +RU3 O3 RU N6 90.0 2.86 +RU3 O RU N4 90.0 2.86 +RU3 O RU N5 90.0 2.86 +RU3 O RU N6 90.0 2.86 +RU3 N4 RU N5 89.98 1.19 +RU3 N4 RU N6 177.61 1.23 +RU3 N5 RU N6 89.98 1.19 +RU3 N RU1 N1 89.98 1.19 +RU3 N RU1 O1 90.0 2.86 +RU3 N RU1 O 90.0 2.86 +RU3 N RU1 N2 177.61 1.23 +RU3 N RU1 N3 89.98 1.19 +RU3 N1 RU1 O1 90.0 2.86 +RU3 N1 RU1 O 90.0 2.86 +RU3 N1 RU1 N2 89.98 1.19 +RU3 N1 RU1 N3 177.61 1.23 +RU3 O1 RU1 O 174.97 5.13 +RU3 O1 RU1 N2 90.0 2.86 +RU3 O1 RU1 N3 90.0 2.86 +RU3 O RU1 N2 90.0 2.86 +RU3 O RU1 N3 90.0 2.86 +RU3 N2 RU1 N3 89.98 1.19 loop_ _chem_comp_plane_atom.comp_id @@ -229,14 +229,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RU3 acedrg 290 "dictionary generator" -RU3 acedrg_database 12 "data source" -RU3 rdkit 2019.09.1 "Chemoinformatics tool" -RU3 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RU3 servalcat 0.4.62 'optimization tool' +RU3 acedrg 311 'dictionary generator' +RU3 'acedrg_database' 12 'data source' +RU3 rdkit 2019.09.1 'Chemoinformatics tool' +RU3 servalcat 0.4.93 'optimization tool' +RU3 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU7.cif b/r/RU7.cif index 22803a3f77..efd0b62711 100644 --- a/r/RU7.cif +++ b/r/RU7.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RU7 RU7 "PARA-CYMENE RUTHENIUM CHLORIDE" NON-POLYMER 26 12 . data_comp_RU7 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,33 +20,33 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU7 RU1 RU1 RU RU 2.00 -8.177 10.148 13.906 -RU7 C10 C10 C CH3 0 -11.965 8.800 16.212 -RU7 C8 C8 C CH1 0 -11.249 9.742 15.230 -RU7 C9 C9 C CH3 0 -11.064 11.145 15.830 -RU7 C4 C4 C CR6 0 -9.948 9.148 14.670 -RU7 C5 C5 C CR16 0 -8.845 8.866 15.502 -RU7 C6 C6 C CR16 0 -7.669 8.327 14.986 -RU7 C3 C3 C CR16 0 -9.829 8.895 13.298 -RU7 C2 C2 C CR16 0 -8.651 8.354 12.777 -RU7 C1 C1 C CR6 0 -7.560 8.074 13.607 -RU7 C7 C7 C CH3 0 -6.291 7.488 13.027 -RU7 CL1 CL1 CL CL -1 -5.883 10.896 13.720 -RU7 CL2 CL2 CL CL -1 -8.702 11.671 12.100 -RU7 H101 H101 H H 0 -11.443 8.717 17.029 -RU7 H102 H102 H H 0 -12.063 7.923 15.805 -RU7 H103 H103 H H 0 -12.846 9.154 16.425 -RU7 H8 H8 H H 0 -11.858 9.849 14.452 -RU7 H91 H91 H H 0 -10.605 11.712 15.187 -RU7 H92 H92 H H 0 -10.533 11.088 16.643 -RU7 H93 H93 H H 0 -11.932 11.532 16.037 -RU7 H5 H5 H H 0 -8.907 9.033 16.429 -RU7 H6 H6 H H 0 -6.941 8.141 15.557 -RU7 H3 H3 H H 0 -10.554 9.077 12.722 -RU7 H2 H2 H H 0 -8.585 8.184 11.851 -RU7 H71 H71 H H 0 -6.512 6.871 12.309 -RU7 H72 H72 H H 0 -5.802 7.009 13.719 -RU7 H73 H73 H H 0 -5.733 8.200 12.675 +RU7 RU1 RU1 RU RU 2.00 -8.169 10.136 14.043 +RU7 C10 C10 C CH3 0 -11.964 8.677 16.282 +RU7 C8 C8 C CH1 0 -11.220 9.719 15.431 +RU7 C9 C9 C CH3 0 -10.967 11.013 16.222 +RU7 C4 C4 C CR6 0 -9.959 9.142 14.771 +RU7 C5 C5 C CR16 0 -8.847 8.733 15.527 +RU7 C6 C6 C CR16 0 -7.713 8.211 14.911 +RU7 C3 C3 C CR16 0 -9.889 9.018 13.378 +RU7 C2 C2 C CR16 0 -8.753 8.497 12.766 +RU7 C1 C1 C CR6 0 -7.652 8.087 13.520 +RU7 C7 C7 C CH3 0 -6.421 7.523 12.845 +RU7 CL1 CL1 CL CL -1 -5.858 10.847 13.937 +RU7 CL2 CL2 CL CL -1 -8.658 11.860 12.416 +RU7 H101 H101 H H 0 -11.435 8.455 17.067 +RU7 H102 H102 H H 0 -12.107 7.873 15.754 +RU7 H103 H103 H H 0 -12.824 9.034 16.562 +RU7 H8 H8 H H 0 -11.832 9.961 14.687 +RU7 H91 H91 H H 0 -10.489 11.646 15.660 +RU7 H92 H92 H H 0 -10.434 10.819 17.012 +RU7 H93 H93 H H 0 -11.816 11.404 16.493 +RU7 H5 H5 H H 0 -8.870 8.806 16.468 +RU7 H6 H6 H H 0 -6.977 7.939 15.436 +RU7 H3 H3 H H 0 -10.622 9.286 12.847 +RU7 H2 H2 H H 0 -8.725 8.418 11.826 +RU7 H71 H71 H H 0 -6.681 7.028 12.049 +RU7 H72 H72 H H 0 -5.956 6.924 13.454 +RU7 H73 H73 H H 0 -5.827 8.249 12.592 loop_ _chem_comp_tree.comp_id @@ -130,14 +129,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU7 C4 RU1 SING n 2.18 0.02 2.18 0.02 -RU7 C5 RU1 SING n 2.17 0.02 2.17 0.02 -RU7 C6 RU1 SING n 2.19 0.01 2.19 0.01 -RU7 C3 RU1 SING n 2.19 0.02 2.19 0.02 -RU7 C2 RU1 SING n 2.18 0.01 2.18 0.01 -RU7 C1 RU1 SING n 2.18 0.02 2.18 0.02 -RU7 RU1 CL1 SING n 2.42 0.01 2.42 0.01 -RU7 RU1 CL2 SING n 2.42 0.01 2.42 0.01 +RU7 C4 RU1 SINGLE n 2.18 0.02 2.18 0.02 +RU7 C5 RU1 SINGLE n 2.17 0.02 2.17 0.02 +RU7 C6 RU1 SINGLE n 2.19 0.02 2.19 0.02 +RU7 C3 RU1 SINGLE n 2.18 0.02 2.18 0.02 +RU7 C2 RU1 SINGLE n 2.18 0.02 2.18 0.02 +RU7 C1 RU1 SINGLE n 2.18 0.02 2.18 0.02 +RU7 RU1 CL1 SINGLE n 2.42 0.01 2.42 0.01 +RU7 RU1 CL2 SINGLE n 2.42 0.01 2.42 0.01 RU7 C10 C8 SINGLE n 1.526 0.0144 1.526 0.0144 RU7 C8 C9 SINGLE n 1.526 0.0144 1.526 0.0144 RU7 C8 C4 SINGLE n 1.523 0.0118 1.523 0.0118 @@ -212,34 +211,34 @@ RU7 C1 C7 H73 109.565 1.50 RU7 H71 C7 H72 109.334 1.91 RU7 H71 C7 H73 109.334 1.91 RU7 H72 C7 H73 109.334 1.91 -RU7 C4 RU1 C5 38.136 0.349 -RU7 C4 RU1 C6 68.588 0.57 -RU7 C4 RU1 C3 37.611 0.548 -RU7 C4 RU1 C2 68.069 0.724 -RU7 C4 RU1 C1 80.525 0.635 -RU7 C4 RU1 CL1 159.866 5.853 -RU7 C4 RU1 CL2 111.719 6.948 -RU7 C5 RU1 C6 37.654 0.466 -RU7 C5 RU1 C3 68.451 0.562 -RU7 C5 RU1 C2 80.563 0.801 -RU7 C5 RU1 C1 68.013 0.634 -RU7 C5 RU1 CL1 123.499 8.269 -RU7 C5 RU1 CL2 148.483 8.572 -RU7 C6 RU1 C3 81.344 0.681 -RU7 C6 RU1 C2 68.437 0.676 -RU7 C6 RU1 C1 38.093 0.523 -RU7 C6 RU1 CL1 94.273 4.933 -RU7 C6 RU1 CL2 160.497 6.025 -RU7 C3 RU1 C2 38.026 0.496 -RU7 C3 RU1 C1 68.245 0.52 -RU7 C3 RU1 CL1 149.162 8.646 -RU7 C3 RU1 CL2 89.433 1.882 -RU7 C2 RU1 C1 37.439 0.446 -RU7 C2 RU1 CL1 112.359 7.121 -RU7 C2 RU1 CL2 95.192 5.151 -RU7 C1 RU1 CL1 89.875 2.537 -RU7 C1 RU1 CL2 124.344 8.52 -RU7 CL1 RU1 CL2 87.342 1.223 +RU7 C4 RU1 C5 38.0 0.47 +RU7 C4 RU1 C6 68.55 0.56 +RU7 C4 RU1 C3 37.8 0.58 +RU7 C4 RU1 C2 68.2 0.74 +RU7 C4 RU1 C1 80.82 0.81 +RU7 C4 RU1 CL1 156.81 8.56 +RU7 C4 RU1 CL2 109.89 13.32 +RU7 C5 RU1 C6 37.82 0.56 +RU7 C5 RU1 C3 68.37 0.65 +RU7 C5 RU1 C2 80.6 0.79 +RU7 C5 RU1 C1 68.2 0.7 +RU7 C5 RU1 CL1 127.31 16.26 +RU7 C5 RU1 CL2 144.54 16.25 +RU7 C6 RU1 C3 81.03 0.78 +RU7 C6 RU1 C2 68.23 0.71 +RU7 C6 RU1 C1 37.89 0.59 +RU7 C6 RU1 CL1 97.96 10.01 +RU7 C6 RU1 CL2 156.98 8.32 +RU7 C3 RU1 C2 37.84 0.55 +RU7 C3 RU1 C1 68.27 0.62 +RU7 C3 RU1 CL1 145.42 16.14 +RU7 C3 RU1 CL2 90.89 3.7 +RU7 C2 RU1 C1 37.62 0.49 +RU7 C2 RU1 CL1 110.9 13.29 +RU7 C2 RU1 CL2 98.57 10.0 +RU7 C1 RU1 CL1 91.34 4.15 +RU7 C1 RU1 CL2 128.03 16.15 +RU7 CL1 RU1 CL2 87.44 1.28 loop_ _chem_comp_tor.comp_id @@ -251,22 +250,16 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RU7 sp3_sp3_2 H101 C10 C8 C9 -60.000 10.0 3 -RU7 sp3_sp3_10 C10 C8 C9 H91 180.000 10.0 3 -RU7 sp2_sp3_2 C5 C4 C8 C10 -90.000 20.0 6 -RU7 const_sp2_sp2_1 C3 C4 C5 C6 0.000 0.0 1 -RU7 const_sp2_sp2_4 C8 C4 C5 H5 0.000 0.0 1 -RU7 const_21 C2 C3 C4 C5 0.000 0.0 1 -RU7 const_24 H3 C3 C4 C8 0.000 0.0 1 -RU7 const_sp2_sp2_5 C4 C5 C6 C1 0.000 0.0 1 -RU7 const_sp2_sp2_8 H5 C5 C6 H6 0.000 0.0 1 -RU7 const_sp2_sp2_9 C2 C1 C6 C5 0.000 0.0 1 -RU7 const_12 C7 C1 C6 H6 0.000 0.0 1 -RU7 const_17 C1 C2 C3 C4 0.000 0.0 1 -RU7 const_20 H2 C2 C3 H3 0.000 0.0 1 -RU7 const_13 C6 C1 C2 C3 0.000 0.0 1 -RU7 const_16 C7 C1 C2 H2 0.000 0.0 1 -RU7 sp2_sp3_7 C6 C1 C7 H71 150.000 20.0 6 +RU7 sp3_sp3_1 H101 C10 C8 C9 -60.000 10.0 3 +RU7 sp3_sp3_2 C10 C8 C9 H91 180.000 10.0 3 +RU7 sp2_sp3_1 C5 C4 C8 C10 -90.000 20.0 6 +RU7 const_0 C8 C4 C5 C6 180.000 0.0 1 +RU7 const_1 C2 C3 C4 C8 180.000 0.0 1 +RU7 const_2 C4 C5 C6 C1 0.000 0.0 1 +RU7 const_3 C7 C1 C6 C5 180.000 0.0 1 +RU7 const_4 C1 C2 C3 C4 0.000 0.0 1 +RU7 const_5 C7 C1 C2 C3 180.000 0.0 1 +RU7 sp2_sp3_2 C6 C1 C7 H71 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -313,14 +306,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RU7 acedrg 288 "dictionary generator" -RU7 acedrg_database 12 "data source" -RU7 rdkit 2019.09.1 "Chemoinformatics tool" -RU7 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RU7 servalcat 0.4.62 'optimization tool' +RU7 acedrg 311 'dictionary generator' +RU7 'acedrg_database' 12 'data source' +RU7 rdkit 2019.09.1 'Chemoinformatics tool' +RU7 servalcat 0.4.93 'optimization tool' +RU7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RU8.cif b/r/RU8.cif index 9f424d7bbf..be2eb76a4f 100644 --- a/r/RU8.cif +++ b/r/RU8.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RU8 RU8 . NON-POLYMER 69 43 . data_comp_RU8 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,76 +20,76 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RU8 RU1 RU1 RU RU 0.00 -67.317 19.308 -11.068 -RU8 C01 C01 C CR16 0 -67.954 21.403 -15.322 -RU8 C02 C02 C CR66 0 -66.713 21.259 -14.687 -RU8 C03 C03 C CR16 0 -65.521 21.769 -15.250 -RU8 C05 C05 C CR6 0 -64.318 21.611 -14.660 -RU8 C06 C06 C CR16 0 -69.072 20.900 -14.746 -RU8 C08 C08 C CR16 0 -68.952 20.241 -13.516 -RU8 N10 N10 N NRD6 0 -67.804 20.078 -12.873 -RU8 C11 C11 C CR66 0 -66.678 20.584 -13.452 -RU8 N13 N13 N NRD6 0 -65.399 19.779 -11.589 -RU8 C14 C14 C CR66 0 -65.400 20.427 -12.783 -RU8 C15 C15 C CR16 0 -64.239 19.636 -10.969 -RU8 C17 C17 C CR16 0 -63.025 20.109 -11.477 -RU8 C19 C19 C CR16 0 -63.022 20.757 -12.673 -RU8 C21 C21 C CR66 0 -64.224 20.954 -13.377 -RU8 N22 N22 N NRD6 0 -66.680 18.532 -9.241 -RU8 C23 C23 C CR16 0 -66.938 18.949 -7.992 -RU8 C24 C24 C CR16 0 -67.280 18.106 -6.962 -RU8 C25 C25 C CR16 0 -67.347 16.760 -7.217 -RU8 C26 C26 C CR16 0 -67.078 16.299 -8.489 -RU8 C27 C27 C CR6 0 -66.731 17.209 -9.482 -RU8 C28 C28 C CR6 0 -66.433 16.776 -10.876 -RU8 C29 C29 C CR16 0 -65.517 15.766 -11.148 -RU8 C30 C30 C CR16 0 -65.279 15.406 -12.457 -RU8 C31 C31 C CR16 0 -65.943 16.059 -13.465 -RU8 C32 C32 C CR16 0 -66.830 17.054 -13.126 -RU8 N33 N33 N NRD6 0 -67.083 17.427 -11.863 -RU8 N34 N34 N NRD6 0 -69.315 18.883 -10.675 -RU8 C35 C35 C CR16 0 -69.953 17.713 -10.515 -RU8 C36 C36 C CR16 0 -70.930 17.501 -9.572 -RU8 C37 C37 C CR16 0 -71.290 18.546 -8.761 -RU8 C38 C38 C CR16 0 -70.661 19.765 -8.909 -RU8 C39 C39 C CR6 0 -69.683 19.911 -9.887 -RU8 C40 C40 C CR6 0 -68.968 21.202 -10.098 -RU8 N41 N41 N NRD6 0 -67.622 21.149 -10.157 -RU8 C42 C42 C CR16 0 -69.657 22.401 -10.251 -RU8 C43 C43 C CR16 0 -68.948 23.567 -10.444 -RU8 C44 C44 C CR16 0 -67.578 23.520 -10.493 -RU8 C45 C45 C CR16 0 -66.961 22.302 -10.340 -RU8 N46 N46 N NH1 0 -63.155 22.180 -15.267 -RU8 C47 C47 C C 0 -62.802 22.414 -16.569 -RU8 O48 O48 O O 0 -63.461 22.085 -17.550 -RU8 C49 C49 C CH2 0 -61.507 23.159 -16.788 -RU8 I1 I1 I I 0 -59.843 21.872 -16.377 -RU8 H01 H01 H H 0 -68.009 21.850 -16.148 -RU8 H03 H03 H H 0 -65.572 22.212 -16.070 -RU8 H06 H06 H H 0 -69.911 20.990 -15.162 -RU8 H08 H08 H H 0 -69.732 19.893 -13.123 -RU8 H15 H15 H H 0 -64.231 19.190 -10.141 -RU8 H17 H17 H H 0 -62.225 19.980 -10.998 -RU8 H19 H19 H H 0 -62.209 21.074 -13.021 -RU8 H23 H23 H H 0 -66.894 19.876 -7.817 -RU8 H24 H24 H H 0 -67.461 18.446 -6.101 -RU8 H25 H25 H H 0 -67.576 16.155 -6.531 -RU8 H26 H26 H H 0 -67.118 15.376 -8.680 -RU8 H29 H29 H H 0 -65.071 15.325 -10.443 -RU8 H30 H30 H H 0 -64.664 14.720 -12.657 -RU8 H31 H31 H H 0 -65.794 15.833 -14.368 -RU8 H32 H32 H H 0 -67.286 17.504 -13.819 -RU8 H35 H35 H H 0 -69.701 16.993 -11.070 -RU8 H36 H36 H H 0 -71.343 16.657 -9.488 -RU8 H37 H37 H H 0 -71.959 18.433 -8.106 -RU8 H38 H38 H H 0 -70.900 20.494 -8.360 -RU8 H42 H42 H H 0 -70.600 22.417 -10.212 -RU8 H43 H43 H H 0 -69.401 24.388 -10.544 -RU8 H44 H44 H H 0 -67.071 24.304 -10.626 -RU8 H45 H45 H H 0 -66.018 22.268 -10.376 -RU8 HN46 HN46 H H 0 -62.517 22.382 -14.705 -RU8 H49 H49 H H 0 -61.482 23.938 -16.177 -RU8 H49A H49A H H 0 -61.466 23.463 -17.730 +RU8 RU1 RU1 RU RU 0.00 -67.290 19.411 -11.069 +RU8 C01 C01 C CR16 0 -67.968 21.076 -15.509 +RU8 C02 C02 C CR66 0 -66.731 21.089 -14.850 +RU8 C03 C03 C CR16 0 -65.555 21.597 -15.447 +RU8 C05 C05 C CR6 0 -64.353 21.559 -14.834 +RU8 C06 C06 C CR16 0 -69.066 20.584 -14.881 +RU8 C08 C08 C CR16 0 -68.930 20.098 -13.574 +RU8 N10 N10 N NRD6 1 -67.785 20.095 -12.908 +RU8 C11 C11 C CR66 0 -66.684 20.582 -13.541 +RU8 N13 N13 N NRD6 1 -65.431 20.098 -11.571 +RU8 C14 C14 C CR66 0 -65.419 20.587 -12.836 +RU8 C15 C15 C CR16 0 -64.294 20.107 -10.898 +RU8 C17 C17 C CR16 0 -63.088 20.572 -11.432 +RU8 C19 C19 C CR16 0 -63.073 21.053 -12.706 +RU8 C21 C21 C CR66 0 -64.251 21.084 -13.472 +RU8 N22 N22 N NRD6 1 -66.673 18.664 -9.298 +RU8 C23 C23 C CR16 0 -66.653 19.264 -8.096 +RU8 C24 C24 C CR16 0 -66.178 18.666 -6.955 +RU8 C25 C25 C CR16 0 -65.697 17.386 -7.042 +RU8 C26 C26 C CR16 0 -65.702 16.740 -8.260 +RU8 C27 C27 C CR6 0 -66.200 17.400 -9.389 +RU8 C28 C28 C CR6 0 -66.249 16.787 -10.759 +RU8 C29 C29 C CR16 0 -65.819 15.486 -11.044 +RU8 C30 C30 C CR16 0 -65.904 15.009 -12.336 +RU8 C31 C31 C CR16 0 -66.408 15.817 -13.321 +RU8 C32 C32 C CR16 0 -66.814 17.084 -12.982 +RU8 N33 N33 N NRD6 1 -66.744 17.580 -11.736 +RU8 N34 N34 N NRD6 1 -69.183 18.858 -10.626 +RU8 C35 C35 C CR16 0 -69.778 17.670 -10.821 +RU8 C36 C36 C CR16 0 -71.081 17.406 -10.480 +RU8 C37 C37 C CR16 0 -71.821 18.407 -9.909 +RU8 C38 C38 C CR16 0 -71.243 19.641 -9.695 +RU8 C39 C39 C CR6 0 -69.909 19.850 -10.063 +RU8 C40 C40 C CR6 0 -69.187 21.154 -9.873 +RU8 N41 N41 N NRD6 1 -67.902 21.175 -10.294 +RU8 C42 C42 C CR16 0 -69.773 22.291 -9.305 +RU8 C43 C43 C CR16 0 -69.028 23.444 -9.172 +RU8 C44 C44 C CR16 0 -67.726 23.460 -9.599 +RU8 C45 C45 C CR16 0 -67.206 22.315 -10.149 +RU8 N46 N46 N NH1 0 -63.251 22.122 -15.546 +RU8 C47 C47 C C 0 -61.939 21.782 -15.727 +RU8 O48 O48 O O 0 -61.460 20.704 -15.392 +RU8 C49 C49 C CH2 0 -61.055 22.823 -16.384 +RU8 I1 I1 I I 0 -59.325 21.941 -17.296 +RU8 H01 H01 H H 0 -68.035 21.410 -16.387 +RU8 H03 H03 H H 0 -65.599 21.909 -16.327 +RU8 H06 H06 H H 0 -69.902 20.569 -15.313 +RU8 H08 H08 H H 0 -69.694 19.757 -13.144 +RU8 H15 H15 H H 0 -64.295 19.776 -10.017 +RU8 H17 H17 H H 0 -62.300 20.553 -10.917 +RU8 H19 H19 H H 0 -62.269 21.372 -13.064 +RU8 H23 H23 H H 0 -66.983 20.143 -8.032 +RU8 H24 H24 H H 0 -66.183 19.126 -6.132 +RU8 H25 H25 H H 0 -65.364 16.949 -6.275 +RU8 H26 H26 H H 0 -65.372 15.861 -8.322 +RU8 H29 H29 H H 0 -65.474 14.933 -10.366 +RU8 H30 H30 H H 0 -65.617 14.134 -12.538 +RU8 H31 H31 H H 0 -66.474 15.511 -14.210 +RU8 H32 H32 H H 0 -67.159 17.636 -13.662 +RU8 H35 H35 H H 0 -69.273 16.979 -11.214 +RU8 H36 H36 H H 0 -71.457 16.555 -10.636 +RU8 H37 H37 H H 0 -72.719 18.256 -9.664 +RU8 H38 H38 H H 0 -71.749 20.330 -9.303 +RU8 H42 H42 H H 0 -70.666 22.278 -9.012 +RU8 H43 H43 H H 0 -69.413 24.216 -8.790 +RU8 H44 H44 H H 0 -67.200 24.238 -9.518 +RU8 H45 H45 H H 0 -66.311 22.329 -10.441 +RU8 HN46 HN46 H H 0 -63.488 22.879 -15.936 +RU8 H49 H49 H H 0 -60.768 23.462 -15.684 +RU8 H49A H49A H H 0 -61.578 23.300 -17.076 loop_ _chem_comp_tree.comp_id @@ -263,12 +262,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RU8 N10 RU1 SING n 2.07 0.06 2.07 0.06 -RU8 RU1 N34 SING n 2.07 0.06 2.07 0.06 -RU8 RU1 N41 SING n 2.07 0.06 2.07 0.06 -RU8 RU1 N22 SING n 2.07 0.06 2.07 0.06 -RU8 N13 RU1 SING n 2.07 0.06 2.07 0.06 -RU8 N33 RU1 SING n 2.07 0.06 2.07 0.06 +RU8 N10 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RU8 RU1 N34 SINGLE n 2.07 0.06 2.07 0.06 +RU8 RU1 N41 SINGLE n 2.07 0.06 2.07 0.06 +RU8 RU1 N22 SINGLE n 2.07 0.06 2.07 0.06 +RU8 N13 RU1 SINGLE n 2.07 0.06 2.07 0.06 +RU8 N33 RU1 SINGLE n 2.07 0.06 2.07 0.06 RU8 C01 C06 DOUBLE y 1.357 0.0130 1.357 0.0130 RU8 C01 C02 SINGLE y 1.402 0.0100 1.402 0.0100 RU8 C02 C11 DOUBLE y 1.408 0.0100 1.408 0.0100 @@ -350,135 +349,147 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RU8 C06 C01 C02 119.906 1.50 -RU8 C06 C01 H01 120.215 1.50 -RU8 C02 C01 H01 119.879 1.50 -RU8 C01 C02 C11 117.387 1.50 -RU8 C01 C02 C03 122.691 1.50 -RU8 C11 C02 C03 119.922 1.50 -RU8 C02 C03 C05 120.795 1.92 -RU8 C02 C03 H03 119.645 1.50 -RU8 C05 C03 H03 119.560 1.50 -RU8 C03 C05 C21 120.994 1.50 -RU8 C03 C05 N46 120.451 1.50 -RU8 C21 C05 N46 118.555 2.09 -RU8 C01 C06 C08 118.847 1.50 -RU8 C01 C06 H06 120.684 1.50 -RU8 C08 C06 H06 120.469 1.50 -RU8 C06 C08 N10 124.025 1.50 -RU8 C06 C08 H08 118.192 1.50 -RU8 N10 C08 H08 117.783 1.50 -RU8 C08 N10 C11 117.541 1.50 -RU8 C02 C11 N10 122.294 1.50 -RU8 C02 C11 C14 119.099 1.50 -RU8 N10 C11 C14 118.606 1.50 -RU8 C15 N13 C14 117.519 1.50 -RU8 C11 C14 N13 117.415 1.50 -RU8 C11 C14 C21 119.808 1.50 -RU8 N13 C14 C21 122.777 1.50 -RU8 N13 C15 C17 124.003 1.50 -RU8 N13 C15 H15 117.794 1.50 -RU8 C17 C15 H15 118.203 1.50 -RU8 C15 C17 C19 118.825 1.50 -RU8 C15 C17 H17 120.480 1.50 -RU8 C19 C17 H17 120.695 1.50 -RU8 C17 C19 C21 119.527 1.50 -RU8 C17 C19 H19 120.247 1.50 -RU8 C21 C19 H19 120.225 1.50 -RU8 C05 C21 C14 119.382 1.50 -RU8 C05 C21 C19 123.269 2.12 -RU8 C14 C21 C19 117.349 1.50 -RU8 C23 N22 C27 117.421 1.50 -RU8 N22 C23 C24 123.665 1.50 -RU8 N22 C23 H23 117.868 1.86 -RU8 C24 C23 H23 118.470 1.50 -RU8 C23 C24 C25 118.494 1.50 -RU8 C23 C24 H24 120.683 1.50 -RU8 C25 C24 H24 120.818 1.50 -RU8 C24 C25 C26 119.277 1.50 -RU8 C24 C25 H25 120.455 1.50 -RU8 C26 C25 H25 120.268 1.50 -RU8 C25 C26 C27 119.060 1.50 -RU8 C25 C26 H26 120.573 1.50 -RU8 C27 C26 H26 120.367 1.50 -RU8 N22 C27 C26 122.085 1.50 -RU8 N22 C27 C28 116.581 1.50 -RU8 C26 C27 C28 121.334 1.50 -RU8 C27 C28 C29 121.334 1.50 -RU8 C27 C28 N33 116.581 1.50 -RU8 C29 C28 N33 122.085 1.50 -RU8 C28 C29 C30 119.060 1.50 -RU8 C28 C29 H29 120.367 1.50 -RU8 C30 C29 H29 120.573 1.50 -RU8 C29 C30 C31 119.277 1.50 -RU8 C29 C30 H30 120.268 1.50 -RU8 C31 C30 H30 120.455 1.50 -RU8 C30 C31 C32 118.494 1.50 -RU8 C30 C31 H31 120.818 1.50 -RU8 C32 C31 H31 120.683 1.50 -RU8 C31 C32 N33 123.665 1.50 -RU8 C31 C32 H32 118.470 1.50 -RU8 N33 C32 H32 117.868 1.86 -RU8 C32 N33 C28 117.421 1.50 -RU8 C39 N34 C35 117.421 1.50 -RU8 N34 C35 C36 123.665 1.50 -RU8 N34 C35 H35 117.868 1.86 -RU8 C36 C35 H35 118.470 1.50 -RU8 C35 C36 C37 118.494 1.50 -RU8 C35 C36 H36 120.683 1.50 -RU8 C37 C36 H36 120.818 1.50 -RU8 C36 C37 C38 119.277 1.50 -RU8 C36 C37 H37 120.455 1.50 -RU8 C38 C37 H37 120.268 1.50 -RU8 C37 C38 C39 119.060 1.50 -RU8 C37 C38 H38 120.573 1.50 -RU8 C39 C38 H38 120.367 1.50 -RU8 N34 C39 C38 122.085 1.50 -RU8 N34 C39 C40 116.581 1.50 -RU8 C38 C39 C40 121.334 1.50 -RU8 C39 C40 C42 121.334 1.50 -RU8 C39 C40 N41 116.581 1.50 -RU8 C42 C40 N41 122.085 1.50 -RU8 C40 N41 C45 117.421 1.50 -RU8 C40 C42 C43 119.060 1.50 -RU8 C40 C42 H42 120.367 1.50 -RU8 C43 C42 H42 120.573 1.50 -RU8 C42 C43 C44 119.277 1.50 -RU8 C42 C43 H43 120.268 1.50 -RU8 C44 C43 H43 120.455 1.50 -RU8 C43 C44 C45 118.494 1.50 -RU8 C43 C44 H44 120.818 1.50 -RU8 C45 C44 H44 120.683 1.50 -RU8 N41 C45 C44 123.665 1.50 -RU8 N41 C45 H45 117.868 1.86 -RU8 C44 C45 H45 118.470 1.50 -RU8 C05 N46 C47 127.347 3.00 -RU8 C05 N46 HN46 116.028 3.00 -RU8 C47 N46 HN46 116.625 3.00 -RU8 N46 C47 O48 123.665 1.98 -RU8 N46 C47 C49 115.199 1.50 -RU8 O48 C47 C49 121.136 3.00 -RU8 C47 C49 I1 109.948 3.00 -RU8 C47 C49 H49 108.571 3.00 -RU8 C47 C49 H49A 108.571 3.00 -RU8 I1 C49 H49 109.598 1.50 -RU8 I1 C49 H49A 109.598 1.50 -RU8 H49 C49 H49A 110.394 3.00 -RU8 N10 RU1 N33 90.003 2.689 -RU8 N10 RU1 N34 90.003 2.689 -RU8 N10 RU1 N13 90.003 2.689 -RU8 N10 RU1 N41 90.003 2.689 -RU8 N10 RU1 N22 180.0 3.121 -RU8 N33 RU1 N34 90.003 2.689 -RU8 N33 RU1 N13 90.003 2.689 -RU8 N33 RU1 N41 180.0 3.121 -RU8 N33 RU1 N22 90.003 2.689 -RU8 N34 RU1 N13 180.0 3.121 -RU8 N34 RU1 N41 90.003 2.689 -RU8 N34 RU1 N22 90.003 2.689 -RU8 N13 RU1 N41 90.003 2.689 -RU8 N13 RU1 N22 90.003 2.689 -RU8 N41 RU1 N22 90.003 2.689 +RU8 RU1 N10 C08 121.2295 5.0 +RU8 RU1 N10 C11 121.2295 5.0 +RU8 RU1 N34 C39 121.2895 5.0 +RU8 RU1 N34 C35 121.2895 5.0 +RU8 RU1 N41 C40 121.2895 5.0 +RU8 RU1 N41 C45 121.2895 5.0 +RU8 RU1 N22 C23 121.2895 5.0 +RU8 RU1 N22 C27 121.2895 5.0 +RU8 RU1 N13 C15 121.2405 5.0 +RU8 RU1 N13 C14 121.2405 5.0 +RU8 RU1 N33 C32 121.2895 5.0 +RU8 RU1 N33 C28 121.2895 5.0 +RU8 C06 C01 C02 119.906 1.50 +RU8 C06 C01 H01 120.215 1.50 +RU8 C02 C01 H01 119.879 1.50 +RU8 C01 C02 C11 117.387 1.50 +RU8 C01 C02 C03 122.691 1.50 +RU8 C11 C02 C03 119.922 1.50 +RU8 C02 C03 C05 120.795 1.92 +RU8 C02 C03 H03 119.645 1.50 +RU8 C05 C03 H03 119.560 1.50 +RU8 C03 C05 C21 120.994 1.50 +RU8 C03 C05 N46 120.451 1.50 +RU8 C21 C05 N46 118.555 2.09 +RU8 C01 C06 C08 118.847 1.50 +RU8 C01 C06 H06 120.684 1.50 +RU8 C08 C06 H06 120.469 1.50 +RU8 C06 C08 N10 124.025 1.50 +RU8 C06 C08 H08 118.192 1.50 +RU8 N10 C08 H08 117.783 1.50 +RU8 C08 N10 C11 117.541 1.50 +RU8 C02 C11 N10 122.294 1.50 +RU8 C02 C11 C14 119.099 1.50 +RU8 N10 C11 C14 118.606 1.50 +RU8 C15 N13 C14 117.519 1.50 +RU8 C11 C14 N13 117.415 1.50 +RU8 C11 C14 C21 119.808 1.50 +RU8 N13 C14 C21 122.777 1.50 +RU8 N13 C15 C17 124.003 1.50 +RU8 N13 C15 H15 117.794 1.50 +RU8 C17 C15 H15 118.203 1.50 +RU8 C15 C17 C19 118.825 1.50 +RU8 C15 C17 H17 120.480 1.50 +RU8 C19 C17 H17 120.695 1.50 +RU8 C17 C19 C21 119.527 1.50 +RU8 C17 C19 H19 120.247 1.50 +RU8 C21 C19 H19 120.225 1.50 +RU8 C05 C21 C14 119.382 1.50 +RU8 C05 C21 C19 123.269 2.12 +RU8 C14 C21 C19 117.349 1.50 +RU8 C23 N22 C27 117.421 1.50 +RU8 N22 C23 C24 123.665 1.50 +RU8 N22 C23 H23 117.868 1.86 +RU8 C24 C23 H23 118.470 1.50 +RU8 C23 C24 C25 118.494 1.50 +RU8 C23 C24 H24 120.683 1.50 +RU8 C25 C24 H24 120.818 1.50 +RU8 C24 C25 C26 119.277 1.50 +RU8 C24 C25 H25 120.455 1.50 +RU8 C26 C25 H25 120.268 1.50 +RU8 C25 C26 C27 119.060 1.50 +RU8 C25 C26 H26 120.573 1.50 +RU8 C27 C26 H26 120.367 1.50 +RU8 N22 C27 C26 122.085 1.50 +RU8 N22 C27 C28 116.581 1.50 +RU8 C26 C27 C28 121.334 1.50 +RU8 C27 C28 C29 121.334 1.50 +RU8 C27 C28 N33 116.581 1.50 +RU8 C29 C28 N33 122.085 1.50 +RU8 C28 C29 C30 119.060 1.50 +RU8 C28 C29 H29 120.367 1.50 +RU8 C30 C29 H29 120.573 1.50 +RU8 C29 C30 C31 119.277 1.50 +RU8 C29 C30 H30 120.268 1.50 +RU8 C31 C30 H30 120.455 1.50 +RU8 C30 C31 C32 118.494 1.50 +RU8 C30 C31 H31 120.818 1.50 +RU8 C32 C31 H31 120.683 1.50 +RU8 C31 C32 N33 123.665 1.50 +RU8 C31 C32 H32 118.470 1.50 +RU8 N33 C32 H32 117.868 1.86 +RU8 C32 N33 C28 117.421 1.50 +RU8 C39 N34 C35 117.421 1.50 +RU8 N34 C35 C36 123.665 1.50 +RU8 N34 C35 H35 117.868 1.86 +RU8 C36 C35 H35 118.470 1.50 +RU8 C35 C36 C37 118.494 1.50 +RU8 C35 C36 H36 120.683 1.50 +RU8 C37 C36 H36 120.818 1.50 +RU8 C36 C37 C38 119.277 1.50 +RU8 C36 C37 H37 120.455 1.50 +RU8 C38 C37 H37 120.268 1.50 +RU8 C37 C38 C39 119.060 1.50 +RU8 C37 C38 H38 120.573 1.50 +RU8 C39 C38 H38 120.367 1.50 +RU8 N34 C39 C38 122.085 1.50 +RU8 N34 C39 C40 116.581 1.50 +RU8 C38 C39 C40 121.334 1.50 +RU8 C39 C40 C42 121.334 1.50 +RU8 C39 C40 N41 116.581 1.50 +RU8 C42 C40 N41 122.085 1.50 +RU8 C40 N41 C45 117.421 1.50 +RU8 C40 C42 C43 119.060 1.50 +RU8 C40 C42 H42 120.367 1.50 +RU8 C43 C42 H42 120.573 1.50 +RU8 C42 C43 C44 119.277 1.50 +RU8 C42 C43 H43 120.268 1.50 +RU8 C44 C43 H43 120.455 1.50 +RU8 C43 C44 C45 118.494 1.50 +RU8 C43 C44 H44 120.818 1.50 +RU8 C45 C44 H44 120.683 1.50 +RU8 N41 C45 C44 123.665 1.50 +RU8 N41 C45 H45 117.868 1.86 +RU8 C44 C45 H45 118.470 1.50 +RU8 C05 N46 C47 127.347 3.00 +RU8 C05 N46 HN46 116.028 3.00 +RU8 C47 N46 HN46 116.625 3.00 +RU8 N46 C47 O48 123.665 1.98 +RU8 N46 C47 C49 115.199 1.50 +RU8 O48 C47 C49 121.136 3.00 +RU8 C47 C49 I1 109.948 3.00 +RU8 C47 C49 H49 108.571 3.00 +RU8 C47 C49 H49A 108.571 3.00 +RU8 I1 C49 H49 109.598 1.50 +RU8 I1 C49 H49A 109.598 1.50 +RU8 H49 C49 H49A 110.394 3.00 +RU8 N10 RU1 N33 90.0 2.69 +RU8 N10 RU1 N34 90.0 2.69 +RU8 N10 RU1 N13 90.0 2.69 +RU8 N10 RU1 N41 90.0 2.69 +RU8 N10 RU1 N22 180.0 3.12 +RU8 N33 RU1 N34 90.0 2.69 +RU8 N33 RU1 N13 90.0 2.69 +RU8 N33 RU1 N41 180.0 3.12 +RU8 N33 RU1 N22 90.0 2.69 +RU8 N34 RU1 N13 180.0 3.12 +RU8 N34 RU1 N41 90.0 2.69 +RU8 N34 RU1 N22 90.0 2.69 +RU8 N13 RU1 N41 90.0 2.69 +RU8 N13 RU1 N22 90.0 2.69 +RU8 N41 RU1 N22 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -490,175 +501,167 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RU8 const_119 C06 C01 C02 C11 0.000 0.0 1 -RU8 const_122 H01 C01 C02 C03 0.000 0.0 1 -RU8 const_sp2_sp2_1 C02 C01 C06 C08 0.000 0.0 1 -RU8 const_sp2_sp2_4 H01 C01 C06 H06 0.000 0.0 1 -RU8 const_35 N13 C15 C17 C19 0.000 0.0 1 -RU8 const_38 H15 C15 C17 H17 0.000 0.0 1 -RU8 const_39 C15 C17 C19 C21 0.000 0.0 1 -RU8 const_42 H17 C17 C19 H19 0.000 0.0 1 -RU8 const_43 C17 C19 C21 C14 0.000 0.0 1 -RU8 const_46 H19 C19 C21 C05 0.000 0.0 1 -RU8 const_47 C24 C23 N22 C27 0.000 0.0 1 -RU8 const_129 C26 C27 N22 C23 0.000 0.0 1 -RU8 const_49 N22 C23 C24 C25 0.000 0.0 1 -RU8 const_52 H23 C23 C24 H24 0.000 0.0 1 -RU8 const_53 C23 C24 C25 C26 0.000 0.0 1 -RU8 const_56 H24 C24 C25 H25 0.000 0.0 1 -RU8 const_57 C24 C25 C26 C27 0.000 0.0 1 -RU8 const_60 H25 C25 C26 H26 0.000 0.0 1 -RU8 const_61 C25 C26 C27 N22 0.000 0.0 1 -RU8 const_64 H26 C26 C27 C28 0.000 0.0 1 -RU8 sp2_sp2_131 C26 C27 C28 C29 180.000 5.0 2 -RU8 sp2_sp2_134 N22 C27 C28 N33 180.000 5.0 2 -RU8 const_123 C11 C02 C03 C05 0.000 0.0 1 -RU8 const_126 C01 C02 C03 H03 0.000 0.0 1 -RU8 const_13 C01 C02 C11 N10 0.000 0.0 1 -RU8 const_16 C03 C02 C11 C14 0.000 0.0 1 -RU8 const_65 N33 C28 C29 C30 0.000 0.0 1 -RU8 const_68 C27 C28 C29 H29 0.000 0.0 1 -RU8 const_135 C29 C28 N33 C32 0.000 0.0 1 -RU8 const_69 C28 C29 C30 C31 0.000 0.0 1 -RU8 const_72 H29 C29 C30 H30 0.000 0.0 1 -RU8 const_73 C29 C30 C31 C32 0.000 0.0 1 -RU8 const_76 H30 C30 C31 H31 0.000 0.0 1 -RU8 const_77 C30 C31 C32 N33 0.000 0.0 1 -RU8 const_80 H31 C31 C32 H32 0.000 0.0 1 -RU8 const_81 C31 C32 N33 C28 0.000 0.0 1 -RU8 const_137 C36 C35 N34 C39 0.000 0.0 1 -RU8 const_83 C38 C39 N34 C35 0.000 0.0 1 -RU8 const_97 N34 C35 C36 C37 0.000 0.0 1 -RU8 const_100 H35 C35 C36 H36 0.000 0.0 1 -RU8 const_93 C35 C36 C37 C38 0.000 0.0 1 -RU8 const_96 H36 C36 C37 H37 0.000 0.0 1 -RU8 const_89 C36 C37 C38 C39 0.000 0.0 1 -RU8 const_92 H37 C37 C38 H38 0.000 0.0 1 -RU8 const_29 C02 C03 C05 C21 0.000 0.0 1 -RU8 const_32 H03 C03 C05 N46 0.000 0.0 1 -RU8 const_85 C37 C38 C39 N34 0.000 0.0 1 -RU8 const_88 H38 C38 C39 C40 0.000 0.0 1 -RU8 sp2_sp2_139 C38 C39 C40 C42 180.000 5.0 2 -RU8 sp2_sp2_142 N34 C39 C40 N41 180.000 5.0 2 -RU8 const_143 C42 C40 N41 C45 0.000 0.0 1 -RU8 const_101 N41 C40 C42 C43 0.000 0.0 1 -RU8 const_104 C39 C40 C42 H42 0.000 0.0 1 -RU8 const_117 C44 C45 N41 C40 0.000 0.0 1 -RU8 const_105 C40 C42 C43 C44 0.000 0.0 1 -RU8 const_108 H42 C42 C43 H43 0.000 0.0 1 -RU8 const_109 C42 C43 C44 C45 0.000 0.0 1 -RU8 const_112 H43 C43 C44 H44 0.000 0.0 1 -RU8 const_113 C43 C44 C45 N41 0.000 0.0 1 -RU8 const_116 H44 C44 C45 H45 0.000 0.0 1 -RU8 sp2_sp2_149 C49 C47 N46 C05 180.000 5.0 2 -RU8 sp2_sp2_152 O48 C47 N46 HN46 180.000 5.0 2 -RU8 sp2_sp3_2 N46 C47 C49 I1 120.000 20.0 6 -RU8 const_25 C03 C05 C21 C14 0.000 0.0 1 -RU8 const_28 N46 C05 C21 C19 0.000 0.0 1 -RU8 sp2_sp2_145 C03 C05 N46 C47 180.000 5.0 2 -RU8 sp2_sp2_148 C21 C05 N46 HN46 180.000 5.0 2 -RU8 const_sp2_sp2_5 C01 C06 C08 N10 0.000 0.0 1 -RU8 const_sp2_sp2_8 H06 C06 C08 H08 0.000 0.0 1 -RU8 const_sp2_sp2_9 C06 C08 N10 C11 0.000 0.0 1 -RU8 const_11 C02 C11 N10 C08 0.000 0.0 1 -RU8 const_17 C02 C11 C14 C21 0.000 0.0 1 -RU8 const_20 N10 C11 C14 N13 0.000 0.0 1 -RU8 const_33 C17 C15 N13 C14 0.000 0.0 1 -RU8 const_127 C21 C14 N13 C15 0.000 0.0 1 -RU8 const_21 C11 C14 C21 C05 0.000 0.0 1 -RU8 const_24 N13 C14 C21 C19 0.000 0.0 1 +RU8 const_0 C06 C01 C02 C11 0.000 0.0 1 +RU8 const_1 C02 C01 C06 C08 0.000 0.0 1 +RU8 const_2 N13 C15 C17 C19 0.000 0.0 1 +RU8 const_3 C15 C17 C19 C21 0.000 0.0 1 +RU8 const_4 C17 C19 C21 C05 180.000 0.0 1 +RU8 const_5 C24 C23 N22 C27 0.000 0.0 1 +RU8 const_6 C26 C27 N22 C23 0.000 0.0 1 +RU8 const_7 N22 C23 C24 C25 0.000 0.0 1 +RU8 const_8 C23 C24 C25 C26 0.000 0.0 1 +RU8 const_9 C24 C25 C26 C27 0.000 0.0 1 +RU8 const_10 C25 C26 C27 N22 0.000 0.0 1 +RU8 sp2_sp2_1 N22 C27 C28 C29 0.000 5.0 2 +RU8 const_11 C01 C02 C03 C05 180.000 0.0 1 +RU8 const_12 C01 C02 C11 N10 0.000 0.0 1 +RU8 const_13 C27 C28 C29 C30 180.000 0.0 1 +RU8 const_14 C27 C28 N33 C32 180.000 0.0 1 +RU8 const_15 C28 C29 C30 C31 0.000 0.0 1 +RU8 const_16 C29 C30 C31 C32 0.000 0.0 1 +RU8 const_17 C30 C31 C32 N33 0.000 0.0 1 +RU8 const_18 C31 C32 N33 C28 0.000 0.0 1 +RU8 const_19 C36 C35 N34 C39 0.000 0.0 1 +RU8 const_20 C38 C39 N34 C35 0.000 0.0 1 +RU8 const_21 N34 C35 C36 C37 0.000 0.0 1 +RU8 const_22 C35 C36 C37 C38 0.000 0.0 1 +RU8 const_23 C36 C37 C38 C39 0.000 0.0 1 +RU8 const_24 C02 C03 C05 N46 180.000 0.0 1 +RU8 const_25 C37 C38 C39 N34 0.000 0.0 1 +RU8 sp2_sp2_2 N34 C39 C40 C42 0.000 5.0 2 +RU8 const_26 C39 C40 N41 C45 180.000 0.0 1 +RU8 const_27 C39 C40 C42 C43 180.000 0.0 1 +RU8 const_28 C44 C45 N41 C40 0.000 0.0 1 +RU8 const_29 C40 C42 C43 C44 0.000 0.0 1 +RU8 const_30 C42 C43 C44 C45 0.000 0.0 1 +RU8 const_31 C43 C44 C45 N41 0.000 0.0 1 +RU8 sp2_sp2_3 O48 C47 N46 C05 0.000 5.0 2 +RU8 sp2_sp3_1 N46 C47 C49 I1 120.000 20.0 6 +RU8 const_32 N46 C05 C21 C14 180.000 0.0 1 +RU8 sp2_sp2_4 C03 C05 N46 C47 180.000 5.0 2 +RU8 const_33 C01 C06 C08 N10 0.000 0.0 1 +RU8 const_34 C06 C08 N10 C11 0.000 0.0 1 +RU8 const_35 C02 C11 N10 C08 0.000 0.0 1 +RU8 const_36 C02 C11 C14 N13 180.000 0.0 1 +RU8 const_37 C17 C15 N13 C14 0.000 0.0 1 +RU8 const_38 C11 C14 N13 C15 180.000 0.0 1 +RU8 const_39 C11 C14 C21 C05 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -RU8 plan-1 C01 0.020 -RU8 plan-1 C02 0.020 -RU8 plan-1 C03 0.020 -RU8 plan-1 C06 0.020 -RU8 plan-1 C08 0.020 -RU8 plan-1 C11 0.020 -RU8 plan-1 C14 0.020 -RU8 plan-1 H01 0.020 -RU8 plan-1 H06 0.020 -RU8 plan-1 H08 0.020 -RU8 plan-1 N10 0.020 -RU8 plan-2 C05 0.020 -RU8 plan-2 C11 0.020 -RU8 plan-2 C14 0.020 -RU8 plan-2 C15 0.020 -RU8 plan-2 C17 0.020 -RU8 plan-2 C19 0.020 -RU8 plan-2 C21 0.020 -RU8 plan-2 H15 0.020 -RU8 plan-2 H17 0.020 -RU8 plan-2 H19 0.020 -RU8 plan-2 N13 0.020 -RU8 plan-3 C01 0.020 -RU8 plan-3 C02 0.020 -RU8 plan-3 C03 0.020 -RU8 plan-3 C05 0.020 -RU8 plan-3 C11 0.020 -RU8 plan-3 C14 0.020 -RU8 plan-3 C19 0.020 -RU8 plan-3 C21 0.020 -RU8 plan-3 H03 0.020 -RU8 plan-3 N10 0.020 -RU8 plan-3 N13 0.020 -RU8 plan-3 N46 0.020 -RU8 plan-4 C23 0.020 -RU8 plan-4 C24 0.020 -RU8 plan-4 C25 0.020 -RU8 plan-4 C26 0.020 -RU8 plan-4 C27 0.020 -RU8 plan-4 C28 0.020 -RU8 plan-4 H23 0.020 -RU8 plan-4 H24 0.020 -RU8 plan-4 H25 0.020 -RU8 plan-4 H26 0.020 -RU8 plan-4 N22 0.020 -RU8 plan-5 C27 0.020 -RU8 plan-5 C28 0.020 -RU8 plan-5 C29 0.020 -RU8 plan-5 C30 0.020 -RU8 plan-5 C31 0.020 -RU8 plan-5 C32 0.020 -RU8 plan-5 H29 0.020 -RU8 plan-5 H30 0.020 -RU8 plan-5 H31 0.020 -RU8 plan-5 H32 0.020 -RU8 plan-5 N33 0.020 -RU8 plan-6 C35 0.020 -RU8 plan-6 C36 0.020 -RU8 plan-6 C37 0.020 -RU8 plan-6 C38 0.020 -RU8 plan-6 C39 0.020 -RU8 plan-6 C40 0.020 -RU8 plan-6 H35 0.020 -RU8 plan-6 H36 0.020 -RU8 plan-6 H37 0.020 -RU8 plan-6 H38 0.020 -RU8 plan-6 N34 0.020 -RU8 plan-7 C39 0.020 -RU8 plan-7 C40 0.020 -RU8 plan-7 C42 0.020 -RU8 plan-7 C43 0.020 -RU8 plan-7 C44 0.020 -RU8 plan-7 C45 0.020 -RU8 plan-7 H42 0.020 -RU8 plan-7 H43 0.020 -RU8 plan-7 H44 0.020 -RU8 plan-7 H45 0.020 -RU8 plan-7 N41 0.020 -RU8 plan-8 C05 0.020 -RU8 plan-8 C47 0.020 -RU8 plan-8 HN46 0.020 -RU8 plan-8 N46 0.020 -RU8 plan-9 C47 0.020 -RU8 plan-9 C49 0.020 -RU8 plan-9 N46 0.020 -RU8 plan-9 O48 0.020 +RU8 plan-10 RU1 0.060 +RU8 plan-10 N10 0.060 +RU8 plan-10 C08 0.060 +RU8 plan-10 C11 0.060 +RU8 plan-11 RU1 0.060 +RU8 plan-11 N34 0.060 +RU8 plan-11 C39 0.060 +RU8 plan-11 C35 0.060 +RU8 plan-12 RU1 0.060 +RU8 plan-12 N41 0.060 +RU8 plan-12 C40 0.060 +RU8 plan-12 C45 0.060 +RU8 plan-13 RU1 0.060 +RU8 plan-13 N22 0.060 +RU8 plan-13 C23 0.060 +RU8 plan-13 C27 0.060 +RU8 plan-14 RU1 0.060 +RU8 plan-14 N13 0.060 +RU8 plan-14 C15 0.060 +RU8 plan-14 C14 0.060 +RU8 plan-15 RU1 0.060 +RU8 plan-15 N33 0.060 +RU8 plan-15 C32 0.060 +RU8 plan-15 C28 0.060 +RU8 plan-1 C01 0.020 +RU8 plan-1 C02 0.020 +RU8 plan-1 C03 0.020 +RU8 plan-1 C06 0.020 +RU8 plan-1 C08 0.020 +RU8 plan-1 C11 0.020 +RU8 plan-1 C14 0.020 +RU8 plan-1 H01 0.020 +RU8 plan-1 H06 0.020 +RU8 plan-1 H08 0.020 +RU8 plan-1 N10 0.020 +RU8 plan-2 C05 0.020 +RU8 plan-2 C11 0.020 +RU8 plan-2 C14 0.020 +RU8 plan-2 C15 0.020 +RU8 plan-2 C17 0.020 +RU8 plan-2 C19 0.020 +RU8 plan-2 C21 0.020 +RU8 plan-2 H15 0.020 +RU8 plan-2 H17 0.020 +RU8 plan-2 H19 0.020 +RU8 plan-2 N13 0.020 +RU8 plan-3 C01 0.020 +RU8 plan-3 C02 0.020 +RU8 plan-3 C03 0.020 +RU8 plan-3 C05 0.020 +RU8 plan-3 C11 0.020 +RU8 plan-3 C14 0.020 +RU8 plan-3 C19 0.020 +RU8 plan-3 C21 0.020 +RU8 plan-3 H03 0.020 +RU8 plan-3 N10 0.020 +RU8 plan-3 N13 0.020 +RU8 plan-3 N46 0.020 +RU8 plan-4 C23 0.020 +RU8 plan-4 C24 0.020 +RU8 plan-4 C25 0.020 +RU8 plan-4 C26 0.020 +RU8 plan-4 C27 0.020 +RU8 plan-4 C28 0.020 +RU8 plan-4 H23 0.020 +RU8 plan-4 H24 0.020 +RU8 plan-4 H25 0.020 +RU8 plan-4 H26 0.020 +RU8 plan-4 N22 0.020 +RU8 plan-5 C27 0.020 +RU8 plan-5 C28 0.020 +RU8 plan-5 C29 0.020 +RU8 plan-5 C30 0.020 +RU8 plan-5 C31 0.020 +RU8 plan-5 C32 0.020 +RU8 plan-5 H29 0.020 +RU8 plan-5 H30 0.020 +RU8 plan-5 H31 0.020 +RU8 plan-5 H32 0.020 +RU8 plan-5 N33 0.020 +RU8 plan-6 C35 0.020 +RU8 plan-6 C36 0.020 +RU8 plan-6 C37 0.020 +RU8 plan-6 C38 0.020 +RU8 plan-6 C39 0.020 +RU8 plan-6 C40 0.020 +RU8 plan-6 H35 0.020 +RU8 plan-6 H36 0.020 +RU8 plan-6 H37 0.020 +RU8 plan-6 H38 0.020 +RU8 plan-6 N34 0.020 +RU8 plan-7 C39 0.020 +RU8 plan-7 C40 0.020 +RU8 plan-7 C42 0.020 +RU8 plan-7 C43 0.020 +RU8 plan-7 C44 0.020 +RU8 plan-7 C45 0.020 +RU8 plan-7 H42 0.020 +RU8 plan-7 H43 0.020 +RU8 plan-7 H44 0.020 +RU8 plan-7 H45 0.020 +RU8 plan-7 N41 0.020 +RU8 plan-8 C05 0.020 +RU8 plan-8 C47 0.020 +RU8 plan-8 HN46 0.020 +RU8 plan-8 N46 0.020 +RU8 plan-9 C47 0.020 +RU8 plan-9 C49 0.020 +RU8 plan-9 N46 0.020 +RU8 plan-9 O48 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -713,14 +716,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RU8 acedrg 289 "dictionary generator" -RU8 acedrg_database 12 "data source" -RU8 rdkit 2019.09.1 "Chemoinformatics tool" -RU8 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RU8 servalcat 0.4.62 'optimization tool' +RU8 acedrg 311 'dictionary generator' +RU8 'acedrg_database' 12 'data source' +RU8 rdkit 2019.09.1 'Chemoinformatics tool' +RU8 servalcat 0.4.93 'optimization tool' +RU8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUA.cif b/r/RUA.cif index 63c34355ad..a1eba13816 100644 --- a/r/RUA.cif +++ b/r/RUA.cif @@ -20,101 +20,101 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUA RU RU RU RU 6.00 19.681 4.684 10.593 -RUA C38 C38 C CH3 0 15.244 1.495 7.705 -RUA C17 C17 C CR6 0 16.103 2.064 8.805 -RUA C18 C18 C CH2 0 16.102 3.571 8.900 -RUA C19 C19 C CH1 0 16.592 4.099 10.260 -RUA C16 C16 C CR16 0 16.827 1.299 9.626 -RUA C15 C15 C CH2 0 17.686 1.868 10.714 -RUA N14 N14 N NRD6 -1 17.837 3.361 10.694 -RUA N25 N25 N NRD6 -1 18.199 6.030 9.907 -RUA C24 C24 C CH2 0 18.310 6.707 8.596 -RUA C23 C23 C CH2 0 17.260 7.774 8.399 -RUA C20 C20 C CH1 0 16.831 5.641 10.420 -RUA C21 C21 C CH2 0 15.703 6.598 10.014 -RUA C22 C22 C CH1 0 15.846 7.214 8.611 -RUA C39 C39 C CH3 0 14.760 8.269 8.331 -RUA N2 N2 N NRD6 -1 20.257 4.103 8.558 -RUA C3 C3 C CH2 0 19.628 3.098 7.654 -RUA C4 C4 C CH2 0 19.342 3.676 6.294 -RUA C5 C5 C CH2 0 20.547 4.395 5.695 -RUA C7 C7 C CH1 0 21.549 4.695 8.046 -RUA C6 C6 C CH2 0 21.253 5.345 6.697 -RUA C8 C8 C CH1 0 22.253 5.487 9.210 -RUA C9 C9 C CH2 0 23.316 6.502 8.798 -RUA C10 C10 C CH2 0 23.961 7.223 9.997 -RUA C11 C11 C CH2 0 22.914 7.853 10.907 -RUA C12 C12 C CH2 0 21.844 6.874 11.311 -RUA N13 N13 N NRD6 -1 21.268 6.107 10.170 -RUA N26 N26 N NRD6 -1 21.098 3.279 11.547 -RUA C27 C27 C CH2 0 21.573 2.105 10.740 -RUA C28 C28 C CH2 0 22.445 1.151 11.513 -RUA C29 C29 C CH2 0 21.836 0.768 12.855 -RUA C31 C31 C CH1 0 20.531 2.972 12.917 -RUA C30 C30 C CH2 0 21.440 2.010 13.676 -RUA C32 C32 C CH1 0 20.063 4.254 13.701 -RUA C33 C33 C CH2 0 21.050 5.023 14.575 -RUA C34 C34 C CH2 0 20.409 6.219 15.316 -RUA C35 C35 C CH2 0 19.660 7.160 14.379 -RUA C36 C36 C CH2 0 18.770 6.434 13.405 -RUA N37 N37 N NRD6 -1 19.426 5.245 12.758 -RUA H381 H381 H H 0 15.402 0.544 7.618 -RUA H382 H382 H H 0 15.460 1.921 6.864 -RUA H383 H383 H H 0 14.311 1.646 7.911 -RUA H18 H18 H H 0 15.192 3.900 8.744 -RUA H181 H181 H H 0 16.675 3.931 8.193 -RUA H119 H119 H H 0 15.909 3.851 10.931 -RUA H16 H16 H H 0 16.812 0.355 9.536 -RUA H15 H15 H H 0 18.568 1.462 10.662 -RUA H151 H151 H H 0 17.313 1.605 11.579 -RUA H24 H24 H H 0 18.236 6.052 7.902 -RUA H241 H241 H H 0 19.179 7.103 8.537 -RUA H23 H23 H H 0 17.335 8.135 7.492 -RUA H231 H231 H H 0 17.421 8.507 9.029 -RUA H220 H220 H H 0 16.936 5.785 11.383 -RUA H21 H21 H H 0 15.669 7.324 10.672 -RUA H211 H211 H H 0 14.846 6.123 10.063 -RUA H222 H222 H H 0 15.710 6.478 7.964 -RUA H391 H391 H H 0 13.879 7.873 8.445 -RUA H392 H392 H H 0 14.843 8.592 7.417 -RUA H393 H393 H H 0 14.858 9.016 8.946 -RUA H3 H3 H H 0 18.815 2.794 8.048 -RUA H31 H31 H H 0 20.211 2.344 7.566 -RUA H4 H4 H H 0 18.612 4.287 6.369 -RUA H41 H41 H H 0 19.074 2.967 5.713 -RUA H5 H5 H H 0 20.256 4.916 4.915 -RUA H51 H51 H H 0 21.195 3.728 5.380 -RUA H77 H77 H H 0 22.128 3.915 7.859 -RUA H6 H6 H H 0 20.691 6.139 6.842 -RUA H61 H61 H H 0 22.099 5.647 6.296 -RUA H88 H88 H H 0 22.716 4.810 9.761 -RUA H9 H9 H H 0 22.907 7.176 8.209 -RUA H91 H91 H H 0 24.016 6.038 8.286 -RUA H10 H10 H H 0 24.566 7.922 9.664 -RUA H101 H101 H H 0 24.499 6.581 10.510 -RUA H11 H11 H H 0 22.502 8.589 10.459 -RUA H111 H111 H H 0 23.337 8.186 11.696 -RUA H12 H12 H H 0 21.127 7.348 11.726 -RUA H121 H121 H H 0 22.201 6.253 11.945 -RUA H27 H27 H H 0 22.066 2.444 9.995 -RUA H271 H271 H H 0 20.813 1.636 10.399 -RUA H28 H28 H H 0 23.297 1.560 11.651 -RUA H281 H281 H H 0 22.576 0.365 10.987 -RUA H29 H29 H H 0 22.485 0.238 13.368 -RUA H291 H291 H H 0 21.041 0.210 12.709 -RUA H331 H331 H H 0 19.711 2.466 12.718 -RUA H30 H30 H H 0 22.260 2.484 13.944 -RUA H301 H301 H H 0 20.979 1.720 14.496 -RUA H332 H332 H H 0 19.326 3.962 14.294 -RUA H33 H33 H H 0 21.789 5.347 14.013 -RUA H33A H33A H H 0 21.430 4.410 15.245 -RUA H34 H34 H H 0 21.113 6.720 15.781 -RUA H341 H341 H H 0 19.788 5.878 15.996 -RUA H35 H35 H H 0 20.288 7.683 13.887 -RUA H351 H351 H H 0 19.121 7.756 14.895 -RUA H36 H36 H H 0 18.502 7.035 12.710 -RUA H361 H361 H H 0 17.980 6.135 13.856 +RUA RU RU RU RU 6.00 19.704 4.710 10.471 +RUA C38 C38 C CH3 0 14.345 1.277 11.239 +RUA C17 C17 C CR6 0 15.665 1.949 10.958 +RUA C18 C18 C CH2 0 15.593 3.442 10.749 +RUA C19 C19 C CH1 0 16.781 4.001 9.948 +RUA C16 C16 C CR16 0 16.823 1.282 10.925 +RUA C15 C15 C CH2 0 18.135 1.944 10.636 +RUA N14 N14 N NRD6 -1 18.070 3.427 10.460 +RUA N25 N25 N NRD6 -1 18.225 6.094 9.859 +RUA C24 C24 C CH2 0 18.387 7.579 9.876 +RUA C23 C23 C CH2 0 17.352 8.307 9.047 +RUA C20 C20 C CH1 0 16.811 5.572 9.882 +RUA C21 C21 C CH2 0 15.954 6.205 8.779 +RUA C22 C22 C CH1 0 16.629 7.383 8.055 +RUA C39 C39 C CH3 0 15.636 8.156 7.167 +RUA N2 N2 N NRD6 -1 20.260 4.411 8.432 +RUA C3 C3 C CH2 0 19.351 3.714 7.470 +RUA C4 C4 C CH2 0 20.017 3.377 6.162 +RUA C5 C5 C CH2 0 20.768 4.566 5.574 +RUA C7 C7 C CH1 0 21.014 5.607 7.906 +RUA C6 C6 C CH2 0 21.712 5.217 6.606 +RUA C8 C8 C CH1 0 21.886 6.321 9.009 +RUA C9 C9 C CH2 0 23.381 6.033 9.120 +RUA C10 C10 C CH2 0 24.075 6.739 10.310 +RUA C11 C11 C CH2 0 23.339 6.537 11.630 +RUA C12 C12 C CH2 0 21.868 6.836 11.512 +RUA N13 N13 N NRD6 -1 21.255 6.109 10.363 +RUA N26 N26 N NRD6 -1 21.028 3.218 11.145 +RUA C27 C27 C CH2 0 22.091 2.575 10.312 +RUA C28 C28 C CH2 0 22.448 1.196 10.799 +RUA C29 C29 C CH2 0 22.719 1.165 12.299 +RUA C31 C31 C CH1 0 21.252 3.242 12.629 +RUA C30 C30 C CH2 0 21.590 1.835 13.110 +RUA C32 C32 C CH1 0 20.051 3.911 13.384 +RUA C33 C33 C CH2 0 20.416 4.472 14.755 +RUA C34 C34 C CH2 0 19.241 5.181 15.461 +RUA C35 C35 C CH2 0 18.586 6.233 14.574 +RUA C36 C36 C CH2 0 18.247 5.696 13.209 +RUA N37 N37 N NRD6 -1 19.399 4.993 12.568 +RUA H381 H381 H H 0 14.450 0.316 11.211 +RUA H382 H382 H H 0 13.695 1.536 10.570 +RUA H383 H383 H H 0 14.027 1.539 12.114 +RUA H18 H18 H H 0 15.563 3.878 11.626 +RUA H181 H181 H H 0 14.764 3.664 10.276 +RUA H119 H119 H H 0 16.708 3.657 9.025 +RUA H16 H16 H H 0 16.837 0.349 11.089 +RUA H15 H15 H H 0 18.519 1.550 9.828 +RUA H151 H151 H H 0 18.751 1.743 11.367 +RUA H24 H24 H H 0 19.258 7.799 9.550 +RUA H241 H241 H H 0 18.328 7.874 10.784 +RUA H23 H23 H H 0 17.793 9.028 8.553 +RUA H231 H231 H H 0 16.694 8.717 9.647 +RUA H220 H220 H H 0 16.450 5.908 10.739 +RUA H21 H21 H H 0 15.117 6.516 9.183 +RUA H211 H211 H H 0 15.723 5.524 8.112 +RUA H222 H222 H H 0 17.310 6.989 7.455 +RUA H391 H391 H H 0 15.221 7.548 6.531 +RUA H392 H392 H H 0 16.107 8.852 6.676 +RUA H393 H393 H H 0 14.946 8.562 7.718 +RUA H3 H3 H H 0 18.593 4.275 7.308 +RUA H31 H31 H H 0 19.040 2.910 7.883 +RUA H4 H4 H H 0 19.348 3.085 5.545 +RUA H41 H41 H H 0 20.624 2.653 6.305 +RUA H5 H5 H H 0 20.124 5.236 5.257 +RUA H51 H51 H H 0 21.295 4.267 4.801 +RUA H77 H77 H H 0 20.301 6.248 7.662 +RUA H6 H6 H H 0 22.117 6.022 6.210 +RUA H61 H61 H H 0 22.437 4.584 6.810 +RUA H88 H88 H H 0 21.800 7.292 8.846 +RUA H9 H9 H H 0 23.821 6.324 8.290 +RUA H91 H91 H H 0 23.512 5.062 9.201 +RUA H10 H10 H H 0 24.137 7.700 10.118 +RUA H101 H101 H H 0 24.990 6.394 10.395 +RUA H11 H11 H H 0 23.714 7.109 12.296 +RUA H111 H111 H H 0 23.444 5.634 11.920 +RUA H12 H12 H H 0 21.740 7.777 11.386 +RUA H121 H121 H H 0 21.429 6.588 12.324 +RUA H27 H27 H H 0 22.869 3.131 10.330 +RUA H271 H271 H H 0 21.789 2.519 9.407 +RUA H28 H28 H H 0 23.224 0.898 10.329 +RUA H281 H281 H H 0 21.729 0.603 10.592 +RUA H29 H29 H H 0 23.567 1.624 12.487 +RUA H291 H291 H H 0 22.813 0.232 12.592 +RUA H331 H331 H H 0 22.053 3.807 12.765 +RUA H30 H30 H H 0 21.859 1.877 14.056 +RUA H301 H301 H H 0 20.781 1.276 13.054 +RUA H332 H332 H H 0 19.353 3.222 13.517 +RUA H33 H33 H H 0 21.158 5.110 14.650 +RUA H33A H33A H H 0 20.733 3.736 15.327 +RUA H34 H34 H H 0 19.572 5.609 16.281 +RUA H341 H341 H H 0 18.571 4.512 15.722 +RUA H35 H35 H H 0 19.176 6.978 14.471 +RUA H351 H351 H H 0 17.784 6.545 14.987 +RUA H36 H36 H H 0 17.979 6.418 12.644 +RUA H361 H361 H H 0 17.512 5.087 13.277 loop_ _chem_comp_tree.comp_id @@ -336,12 +336,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUA N14 RU SING n 2.07 0.06 2.07 0.06 -RUA RU N25 SING n 2.07 0.06 2.07 0.06 -RUA RU N2 SING n 2.07 0.06 2.07 0.06 -RUA RU N13 SING n 2.07 0.06 2.07 0.06 -RUA RU N26 SING n 2.07 0.06 2.07 0.06 -RUA RU N37 SING n 2.07 0.06 2.07 0.06 +RUA N14 RU SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N25 SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N2 SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N13 SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N26 SINGLE n 2.07 0.06 2.07 0.06 +RUA RU N37 SINGLE n 2.07 0.06 2.07 0.06 RUA C38 C17 SINGLE n 1.502 0.0100 1.502 0.0100 RUA C17 C18 SINGLE n 1.501 0.0100 1.501 0.0100 RUA C17 C16 DOUBLE n 1.328 0.0103 1.328 0.0103 @@ -651,21 +651,21 @@ RUA N37 C36 H36 108.644 3.00 RUA N37 C36 H361 108.644 3.00 RUA H36 C36 H361 108.110 1.50 RUA C32 N37 C36 111.133 2.52 -RUA N13 RU N37 90.003 2.689 -RUA N13 RU N25 90.003 2.689 -RUA N13 RU N26 90.003 2.689 -RUA N13 RU N14 180.0 3.121 -RUA N13 RU N2 90.003 2.689 -RUA N37 RU N25 90.003 2.689 -RUA N37 RU N26 90.003 2.689 -RUA N37 RU N14 90.003 2.689 -RUA N37 RU N2 180.0 3.121 -RUA N25 RU N26 180.0 3.121 -RUA N25 RU N14 90.003 2.689 -RUA N25 RU N2 90.003 2.689 -RUA N26 RU N14 90.003 2.689 -RUA N26 RU N2 90.003 2.689 -RUA N14 RU N2 90.003 2.689 +RUA N14 RU N25 90.0 2.69 +RUA N14 RU N2 90.0 2.69 +RUA N14 RU N13 180.0 3.12 +RUA N14 RU N26 90.0 2.69 +RUA N14 RU N37 90.0 2.69 +RUA N25 RU N2 90.0 2.69 +RUA N25 RU N13 90.0 2.69 +RUA N25 RU N26 180.0 3.12 +RUA N25 RU N37 90.0 2.69 +RUA N2 RU N13 90.0 2.69 +RUA N2 RU N26 90.0 2.69 +RUA N2 RU N37 180.0 3.12 +RUA N13 RU N26 90.0 2.69 +RUA N13 RU N37 90.0 2.69 +RUA N26 RU N37 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -727,12 +727,12 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -RUA chir_1 C19 N14 C20 C18 negative +RUA chir_1 C19 N14 C20 C18 positive RUA chir_2 C20 N25 C19 C21 positive RUA chir_3 C22 C21 C23 C39 positive -RUA chir_4 C7 N2 C8 C6 positive -RUA chir_5 C8 N13 C7 C9 negative -RUA chir_6 C31 N26 C32 C30 positive +RUA chir_4 C7 N2 C8 C6 negative +RUA chir_5 C8 N13 C7 C9 positive +RUA chir_6 C31 N26 C32 C30 negative RUA chir_7 C32 N37 C31 C33 negative loop_ @@ -796,8 +796,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RUA acedrg 300 'dictionary generator' +RUA acedrg 311 'dictionary generator' RUA 'acedrg_database' 12 'data source' RUA rdkit 2019.09.1 'Chemoinformatics tool' -RUA servalcat 0.4.88 'optimization tool' -RUA metalCoord 0.1.47 'metal coordination analysis' +RUA servalcat 0.4.93 'optimization tool' +RUA metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUC.cif b/r/RUC.cif index b7c5939eac..e5f7421098 100644 --- a/r/RUC.cif +++ b/r/RUC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RUC RUC (eta6-benzene)ruthenium NON-POLYMER 12 6 . data_comp_RUC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,19 +20,19 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUC RU11 RU11 RU RU 0.00 11.509 11.528 16.074 -RUC C29 C29 C CR16 0 11.490 11.154 18.151 -RUC C30 C30 C CR16 0 12.055 10.079 17.509 -RUC C31 C31 C CR16 0 13.102 10.270 16.641 -RUC C26 C26 C CR16 0 13.584 11.536 16.414 -RUC C27 C27 C CR16 0 13.019 12.611 17.056 -RUC C28 C28 C CR16 0 11.973 12.419 17.925 -RUC H29 H29 H H 0 10.771 11.022 18.748 -RUC H30 H30 H H 0 11.724 9.209 17.665 -RUC H31 H31 H H 0 13.490 9.531 16.200 -RUC H26 H26 H H 0 14.303 11.667 15.817 -RUC H27 H27 H H 0 13.351 13.481 16.901 -RUC H28 H28 H H 0 11.584 13.158 18.366 +RUC RU11 RU11 RU RU 0.00 11.601 11.517 16.201 +RUC C29 C29 C CR16 0 11.568 11.124 18.274 +RUC C30 C30 C CR16 0 12.129 10.052 17.626 +RUC C31 C31 C CR16 0 13.182 10.243 16.765 +RUC C26 C26 C CR16 0 13.674 11.508 16.553 +RUC C27 C27 C CR16 0 13.112 12.581 17.201 +RUC C28 C28 C CR16 0 12.060 12.389 18.062 +RUC H29 H29 H H 0 10.844 10.993 18.866 +RUC H30 H30 H H 0 11.791 9.183 17.772 +RUC H31 H31 H H 0 13.567 9.506 16.320 +RUC H26 H26 H H 0 14.397 11.639 15.961 +RUC H27 H27 H H 0 13.450 13.450 17.055 +RUC H28 H28 H H 0 11.674 13.126 18.507 loop_ _chem_comp_tree.comp_id @@ -88,12 +87,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUC RU11 C29 SING n 2.16 0.12 2.16 0.12 -RUC RU11 C30 SING n 2.16 0.12 2.16 0.12 -RUC RU11 C31 SING n 2.16 0.12 2.16 0.12 -RUC RU11 C26 SING n 2.16 0.12 2.16 0.12 -RUC RU11 C27 SING n 2.16 0.12 2.16 0.12 -RUC RU11 C28 SING n 2.16 0.12 2.16 0.12 +RUC RU11 C29 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C30 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C31 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C26 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C27 SINGLE n 2.16 0.12 2.16 0.12 +RUC RU11 C28 SINGLE n 2.16 0.12 2.16 0.12 RUC C29 C30 DOUBLE y 1.371 0.0200 1.371 0.0200 RUC C29 C28 SINGLE y 1.371 0.0200 1.371 0.0200 RUC C30 C31 SINGLE y 1.371 0.0200 1.371 0.0200 @@ -132,19 +131,19 @@ RUC C28 C27 H27 120.000 1.50 RUC C29 C28 C27 120.000 1.50 RUC C29 C28 H28 120.000 1.50 RUC C27 C28 H28 120.000 1.50 -RUC C30 RU11 C31 38.453 5.0 -RUC C30 RU11 C29 38.365 5.0 -RUC C30 RU11 C28 69.353 5.0 -RUC C30 RU11 C26 69.704 5.0 -RUC C30 RU11 C27 82.994 5.0 -RUC C31 RU11 C29 69.887 5.0 -RUC C31 RU11 C28 82.645 5.0 -RUC C31 RU11 C26 38.708 5.0 -RUC C31 RU11 C27 70.509 5.0 -RUC C29 RU11 C28 38.637 5.0 -RUC C29 RU11 C26 83.106 5.0 -RUC C29 RU11 C27 70.415 5.0 -RUC C28 RU11 C26 69.959 5.0 +RUC C30 RU11 C31 38.45 5.0 +RUC C30 RU11 C29 38.37 5.0 +RUC C30 RU11 C28 69.35 5.0 +RUC C30 RU11 C26 69.7 5.0 +RUC C30 RU11 C27 82.99 5.0 +RUC C31 RU11 C29 69.89 5.0 +RUC C31 RU11 C28 82.65 5.0 +RUC C31 RU11 C26 38.71 5.0 +RUC C31 RU11 C27 70.51 5.0 +RUC C29 RU11 C28 38.64 5.0 +RUC C29 RU11 C26 83.11 5.0 +RUC C29 RU11 C27 70.42 5.0 +RUC C28 RU11 C26 69.96 5.0 RUC C28 RU11 C27 38.7 5.0 RUC C26 RU11 C27 39.13 5.0 @@ -158,18 +157,12 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUC const_sp2_sp2_1 C28 C29 C30 C31 0.000 0.0 1 -RUC const_sp2_sp2_4 H29 C29 C30 H30 0.000 0.0 1 -RUC const_21 C27 C28 C29 C30 0.000 0.0 1 -RUC const_24 H28 C28 C29 H29 0.000 0.0 1 -RUC const_sp2_sp2_5 C29 C30 C31 C26 0.000 0.0 1 -RUC const_sp2_sp2_8 H30 C30 C31 H31 0.000 0.0 1 -RUC const_sp2_sp2_9 C27 C26 C31 C30 0.000 0.0 1 -RUC const_12 H26 C26 C31 H31 0.000 0.0 1 -RUC const_13 C31 C26 C27 C28 0.000 0.0 1 -RUC const_16 H26 C26 C27 H27 0.000 0.0 1 -RUC const_17 C26 C27 C28 C29 0.000 0.0 1 -RUC const_20 H27 C27 C28 H28 0.000 0.0 1 +RUC const_0 C28 C29 C30 C31 0.000 0.0 1 +RUC const_1 C27 C28 C29 C30 0.000 0.0 1 +RUC const_2 C29 C30 C31 C26 0.000 0.0 1 +RUC const_3 C27 C26 C31 C30 0.000 0.0 1 +RUC const_4 C31 C26 C27 C28 0.000 0.0 1 +RUC const_5 C26 C27 C28 C29 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -206,14 +199,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RUC acedrg 290 "dictionary generator" -RUC acedrg_database 12 "data source" -RUC rdkit 2019.09.1 "Chemoinformatics tool" -RUC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RUC servalcat 0.4.62 'optimization tool' +RUC acedrg 311 'dictionary generator' +RUC 'acedrg_database' 12 'data source' +RUC rdkit 2019.09.1 'Chemoinformatics tool' +RUC servalcat 0.4.93 'optimization tool' +RUC metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUD.cif b/r/RUD.cif index b47869d6e8..4ecc42f11d 100644 --- a/r/RUD.cif +++ b/r/RUD.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RUD RUD "[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2" NON-POLYMER 47 24 . data_comp_RUD - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,54 +20,54 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUD RU RU RU RU 4.00 -22.411 49.906 -37.316 -RUD C18 C18 C CR6 0 -24.234 49.195 -38.358 -RUD C17 C17 C CH3 0 -24.545 47.848 -38.974 -RUD C19 C19 C CR16 0 -23.657 50.203 -39.115 -RUD C20 C20 C CR16 0 -23.344 51.441 -38.542 -RUD C22 C22 C CR16 0 -24.242 50.684 -36.443 -RUD C23 C23 C CR16 0 -24.513 49.446 -37.002 -RUD C21 C21 C CR6 0 -23.656 51.702 -37.203 -RUD C24 C24 C CH2 0 -23.350 53.049 -36.584 -RUD C25 C25 C CH2 0 -24.517 54.026 -36.615 -RUD C26 C26 C C 0 -24.679 54.692 -37.972 -RUD O1 O1 O O 0 -24.067 55.762 -38.174 -RUD P1 P1 P P1 -2 -20.794 50.609 -35.801 -RUD C4 C4 C CH2 0 -19.779 50.723 -37.365 -RUD C5 C5 C CH2 0 -20.117 52.162 -35.014 -RUD N3 N3 N N30 0 -18.641 52.264 -35.039 -RUD C7 C7 C CH2 0 -18.126 52.262 -36.428 -RUD N2 N2 N N30 0 -18.339 50.977 -37.134 -RUD C6 C6 C CH2 0 -17.722 49.894 -36.335 -RUD C8 C8 C CH2 0 -18.014 51.144 -34.301 -RUD N1 N1 N N30 0 -18.224 49.827 -34.943 -RUD C3 C3 C CH2 0 -19.649 49.434 -34.907 -RUD O2 O2 O OC -1 -25.414 54.134 -38.812 -RUD CL1 CL1 CL CL -1 -22.490 48.293 -36.136 -RUD CL2 CL2 CL CL -1 -22.463 48.237 -36.216 -RUD H1 H1 H H 0 -24.467 47.152 -38.299 -RUD H2 H2 H H 0 -23.920 47.664 -39.696 -RUD H3 H3 H H 0 -25.450 47.854 -39.327 -RUD H4 H4 H H 0 -23.442 50.039 -40.020 -RUD H5 H5 H H 0 -22.959 52.120 -39.072 -RUD H6 H6 H H 0 -24.449 50.843 -35.536 -RUD H7 H7 H H 0 -24.936 48.780 -36.483 -RUD H8 H8 H H 0 -22.584 53.451 -37.051 -RUD H9 H9 H H 0 -23.076 52.914 -35.650 -RUD H10 H10 H H 0 -24.375 54.710 -35.945 -RUD H11 H11 H H 0 -25.333 53.554 -36.398 -RUD H12 H12 H H 0 -20.151 51.449 -37.922 -RUD H13 H13 H H 0 -19.883 49.877 -37.863 -RUD H14 H14 H H 0 -20.428 52.193 -34.077 -RUD H15 H15 H H 0 -20.501 52.941 -35.483 -RUD H17 H17 H H 0 -17.162 52.469 -36.417 -RUD H18 H18 H H 0 -18.553 52.989 -36.936 -RUD H20 H20 H H 0 -16.744 50.017 -36.322 -RUD H21 H21 H H 0 -17.879 49.029 -36.781 -RUD H22 H22 H H 0 -18.367 51.120 -33.382 -RUD H23 H23 H H 0 -17.047 51.313 -34.215 -RUD H25 H25 H H 0 -19.742 48.536 -35.307 -RUD H26 H26 H H 0 -19.945 49.374 -33.967 +RUD RU RU RU RU 4.00 -22.784 49.949 -37.008 +RUD C18 C18 C CR6 0 -24.068 49.479 -38.763 +RUD C17 C17 C CH3 0 -24.249 48.191 -39.537 +RUD C19 C19 C CR16 0 -23.073 50.396 -39.121 +RUD C20 C20 C CR16 0 -22.916 51.584 -38.415 +RUD C22 C22 C CR16 0 -24.728 50.958 -36.965 +RUD C23 C23 C CR16 0 -24.892 49.782 -37.682 +RUD C21 C21 C CR6 0 -23.746 51.891 -37.326 +RUD C24 C24 C CH2 0 -23.556 53.184 -36.550 +RUD C25 C25 C CH2 0 -24.782 54.032 -36.198 +RUD C26 C26 C C 0 -25.622 54.390 -37.414 +RUD O1 O1 O O 0 -25.318 55.420 -38.050 +RUD P1 P1 P P1 -2 -20.618 50.550 -36.293 +RUD C4 C4 C CH2 0 -19.321 50.716 -37.625 +RUD C5 C5 C CH2 0 -20.173 52.112 -35.372 +RUD N3 N3 N N30 0 -18.726 52.255 -35.101 +RUD C7 C7 C CH2 0 -17.945 52.289 -36.359 +RUD N2 N2 N N30 0 -17.967 51.010 -37.106 +RUD C6 C6 C CH2 0 -17.490 49.931 -36.210 +RUD C8 C8 C CH2 0 -18.224 51.140 -34.265 +RUD N1 N1 N N30 0 -18.258 49.826 -34.947 +RUD C3 C3 C CH2 0 -19.648 49.387 -35.200 +RUD O2 O2 O OC -1 -26.573 53.636 -37.709 +RUD CL1 CL1 CL CL -1 -23.184 49.300 -34.722 +RUD CL2 CL2 CL CL -1 -21.812 47.770 -37.349 +RUD H1 H1 H H 0 -24.608 47.502 -38.952 +RUD H2 H2 H H 0 -23.392 47.895 -39.889 +RUD H3 H3 H H 0 -24.865 48.339 -40.275 +RUD H4 H4 H H 0 -22.513 50.210 -39.857 +RUD H5 H5 H H 0 -22.241 52.191 -38.671 +RUD H6 H6 H H 0 -25.299 51.138 -36.236 +RUD H7 H7 H H 0 -25.563 49.169 -37.426 +RUD H8 H8 H H 0 -22.931 53.756 -37.048 +RUD H9 H9 H H 0 -23.094 52.966 -35.713 +RUD H10 H10 H H 0 -24.489 54.848 -35.770 +RUD H11 H11 H H 0 -25.333 53.546 -35.569 +RUD H12 H12 H H 0 -19.598 51.439 -38.239 +RUD H13 H13 H H 0 -19.296 49.874 -38.140 +RUD H14 H14 H H 0 -20.666 52.117 -34.515 +RUD H15 H15 H H 0 -20.482 52.884 -35.904 +RUD H17 H17 H H 0 -17.011 52.528 -36.154 +RUD H18 H18 H H 0 -18.286 53.011 -36.936 +RUD H20 H20 H H 0 -16.539 50.082 -36.000 +RUD H21 H21 H H 0 -17.527 49.070 -36.687 +RUD H22 H22 H H 0 -18.752 51.091 -33.434 +RUD H23 H23 H H 0 -17.299 51.336 -33.984 +RUD H25 H25 H H 0 -19.632 48.496 -35.624 +RUD H26 H26 H H 0 -20.124 49.305 -34.339 loop_ _chem_comp_acedrg.comp_id @@ -132,15 +131,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUD RU P1 SING n 2.32 0.01 2.32 0.01 -RUD RU CL1 SING n 2.0 0.01 2.0 0.01 -RUD RU CL2 SING n 2.0 0.01 2.0 0.01 -RUD RU C18 SING n 2.24 0.05 2.24 0.05 -RUD RU C19 SING n 2.24 0.02 2.24 0.02 -RUD RU C20 SING n 2.19 0.02 2.19 0.02 -RUD RU C21 SING n 2.19 0.03 2.19 0.03 -RUD RU C22 SING n 2.2 0.03 2.2 0.03 -RUD RU C23 SING n 2.2 0.03 2.2 0.03 +RUD RU P1 SINGLE n 2.33 0.04 2.33 0.04 +RUD RU CL1 SINGLE n 2.41 0.01 2.41 0.01 +RUD RU CL2 SINGLE n 2.41 0.01 2.41 0.01 +RUD RU C18 SINGLE n 2.23 0.03 2.23 0.03 +RUD RU C19 SINGLE n 2.2 0.02 2.2 0.02 +RUD RU C20 SINGLE n 2.18 0.02 2.18 0.02 +RUD RU C21 SINGLE n 2.19 0.02 2.19 0.02 +RUD RU C22 SINGLE n 2.22 0.03 2.22 0.03 +RUD RU C23 SINGLE n 2.24 0.02 2.24 0.02 RUD C18 C17 SINGLE n 1.505 0.0200 1.505 0.0200 RUD C18 C19 DOUBLE y 1.382 0.0140 1.382 0.0140 RUD C18 C23 SINGLE y 1.382 0.0140 1.382 0.0140 @@ -196,6 +195,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +RUD RU P1 C4 109.47 5.0 +RUD RU P1 C5 109.47 5.0 +RUD RU P1 C3 109.47 5.0 RUD C17 C18 C19 121.065 1.75 RUD C17 C18 C23 121.065 1.75 RUD C19 C18 C23 117.870 1.50 @@ -283,27 +285,42 @@ RUD P1 C3 H26 107.377 2.51 RUD N1 C3 H25 108.491 1.50 RUD N1 C3 H26 108.491 1.50 RUD H25 C3 H26 108.112 3.00 -RUD C18 RU C19 36.138 0.523 -RUD C18 RU C20 67.148 0.611 -RUD C18 RU C21 78.935 0.819 -RUD C18 RU P1 158.794 5.57 -RUD C18 RU C22 66.899 0.732 -RUD C18 RU C23 37.66 0.323 -RUD C19 RU C20 37.709 0.386 -RUD C19 RU C21 66.939 0.674 -RUD C19 RU P1 154.309 6.198 -RUD C19 RU C22 79.025 1.086 -RUD C19 RU C23 67.149 0.679 -RUD C20 RU C21 37.497 0.381 -RUD C20 RU P1 117.317 5.311 -RUD C20 RU C22 68.163 0.974 -RUD C20 RU C23 81.062 1.2 -RUD C21 RU P1 93.649 2.894 -RUD C21 RU C22 37.796 0.999 -RUD C21 RU C23 68.081 1.445 -RUD P1 RU C22 95.525 4.209 -RUD P1 RU C23 121.765 6.465 -RUD C22 RU C23 37.463 0.744 +RUD P1 RU CL1 86.88 3.44 +RUD P1 RU CL2 86.9 3.46 +RUD P1 RU C18 145.5 15.97 +RUD P1 RU C19 111.89 13.01 +RUD P1 RU C20 93.1 4.97 +RUD P1 RU C21 100.21 10.76 +RUD P1 RU C22 129.08 16.61 +RUD P1 RU C23 156.93 7.86 +RUD CL1 RU CL2 87.79 1.22 +RUD CL1 RU C18 126.92 16.15 +RUD CL1 RU C19 155.19 7.75 +RUD CL1 RU C20 144.14 16.25 +RUD CL1 RU C21 109.7 13.49 +RUD CL1 RU C22 90.64 3.61 +RUD CL1 RU C23 98.3 10.11 +RUD CL2 RU C18 91.03 4.02 +RUD CL2 RU C19 97.89 10.61 +RUD CL2 RU C20 127.57 16.46 +RUD CL2 RU C21 155.53 7.48 +RUD CL2 RU C22 143.41 16.24 +RUD CL2 RU C23 109.79 12.94 +RUD C18 RU C19 37.29 0.43 +RUD C18 RU C20 67.13 0.76 +RUD C18 RU C21 79.3 0.95 +RUD C18 RU C22 66.56 0.58 +RUD C18 RU C23 36.43 0.76 +RUD C19 RU C20 37.54 0.52 +RUD C19 RU C21 67.87 0.63 +RUD C19 RU C22 79.68 0.98 +RUD C19 RU C23 66.62 0.58 +RUD C20 RU C21 37.74 0.51 +RUD C20 RU C22 67.55 0.78 +RUD C20 RU C23 78.88 0.72 +RUD C21 RU C22 37.42 0.48 +RUD C21 RU C23 66.79 0.64 +RUD C22 RU C23 36.88 0.77 loop_ _chem_comp_tor.comp_id @@ -315,34 +332,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUD sp2_sp3_1 C19 C18 C17 H1 150.000 20.0 6 -RUD const_sp2_sp2_1 C23 C18 C19 C20 0.000 0.0 1 -RUD const_sp2_sp2_4 C17 C18 C19 H4 0.000 0.0 1 -RUD const_21 C19 C18 C23 C22 0.000 0.0 1 -RUD const_24 C17 C18 C23 H7 0.000 0.0 1 -RUD sp3_sp3_1 N2 C4 P1 C5 60.000 10.0 3 -RUD sp3_sp3_31 N3 C5 P1 C4 60.000 10.0 3 -RUD sp3_sp3_76 N1 C3 P1 C4 180.000 10.0 3 -RUD sp3_sp3_7 P1 C4 N2 C7 -60.000 10.0 3 -RUD sp3_sp3_37 P1 C5 N3 C7 -60.000 10.0 3 -RUD sp3_sp3_61 N2 C7 N3 C5 -60.000 10.0 3 -RUD sp3_sp3_43 N1 C8 N3 C5 60.000 10.0 3 -RUD sp3_sp3_55 N3 C7 N2 C4 60.000 10.0 3 -RUD sp3_sp3_13 N1 C6 N2 C4 60.000 10.0 3 -RUD sp3_sp3_19 N2 C6 N1 C8 -60.000 10.0 3 -RUD sp3_sp3_49 N3 C8 N1 C6 -60.000 10.0 3 -RUD sp3_sp3_25 P1 C3 N1 C6 60.000 10.0 3 -RUD const_sp2_sp2_5 C18 C19 C20 C21 0.000 0.0 1 -RUD const_sp2_sp2_8 H4 C19 C20 H5 0.000 0.0 1 -RUD const_sp2_sp2_9 C19 C20 C21 C22 0.000 0.0 1 -RUD const_12 H5 C20 C21 C24 0.000 0.0 1 -RUD const_17 C21 C22 C23 C18 0.000 0.0 1 -RUD const_20 H6 C22 C23 H7 0.000 0.0 1 -RUD const_13 C20 C21 C22 C23 0.000 0.0 1 -RUD const_16 C24 C21 C22 H6 0.000 0.0 1 -RUD sp2_sp3_8 C20 C21 C24 C25 -90.000 20.0 6 -RUD sp3_sp3_67 C21 C24 C25 C26 180.000 10.0 3 -RUD sp2_sp3_14 O1 C26 C25 C24 120.000 20.0 6 +RUD sp2_sp3_1 C19 C18 C17 H1 150.000 20.0 6 +RUD const_0 C17 C18 C19 C20 180.000 0.0 1 +RUD const_1 C17 C18 C23 C22 180.000 0.0 1 +RUD sp3_sp3_1 N2 C4 P1 C5 60.000 10.0 3 +RUD sp3_sp3_2 N3 C5 P1 C4 60.000 10.0 3 +RUD sp3_sp3_3 N1 C3 P1 C4 180.000 10.0 3 +RUD sp3_sp3_4 P1 C4 N2 C7 -60.000 10.0 3 +RUD sp3_sp3_5 P1 C5 N3 C7 -60.000 10.0 3 +RUD sp3_sp3_6 N2 C7 N3 C5 -60.000 10.0 3 +RUD sp3_sp3_7 N1 C8 N3 C5 60.000 10.0 3 +RUD sp3_sp3_8 N3 C7 N2 C4 60.000 10.0 3 +RUD sp3_sp3_9 N1 C6 N2 C4 60.000 10.0 3 +RUD sp3_sp3_10 N2 C6 N1 C8 -60.000 10.0 3 +RUD sp3_sp3_11 N3 C8 N1 C6 -60.000 10.0 3 +RUD sp3_sp3_12 P1 C3 N1 C6 60.000 10.0 3 +RUD const_2 C18 C19 C20 C21 0.000 0.0 1 +RUD const_3 C19 C20 C21 C24 180.000 0.0 1 +RUD const_4 C21 C22 C23 C18 0.000 0.0 1 +RUD const_5 C24 C21 C22 C23 180.000 0.0 1 +RUD sp2_sp3_2 C20 C21 C24 C25 -90.000 20.0 6 +RUD sp3_sp3_13 C21 C24 C25 C26 180.000 10.0 3 +RUD sp2_sp3_3 O1 C26 C25 C24 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -419,14 +430,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RUD acedrg 289 "dictionary generator" -RUD acedrg_database 12 "data source" -RUD rdkit 2019.09.1 "Chemoinformatics tool" -RUD servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RUD servalcat 0.4.62 'optimization tool' +RUD acedrg 311 'dictionary generator' +RUD 'acedrg_database' 12 'data source' +RUD rdkit 2019.09.1 'Chemoinformatics tool' +RUD servalcat 0.4.93 'optimization tool' +RUD metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUH.cif b/r/RUH.cif new file mode 100644 index 0000000000..81d2fb2a97 --- /dev/null +++ b/r/RUH.cif @@ -0,0 +1,392 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RUH RUH (ethane6-5,8,9,10-tetrahydroanthracene)Ru(II)(ethylene-diamine)Cl NON-POLYMER 41 19 . + +data_comp_RUH +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUH RU1 RU1 RU RU 1.00 -63.874 -16.358 61.589 +RUH C6A C6A C CR66 0 -64.924 -14.906 60.315 +RUH N1B N1B N N32 1 -62.858 -15.636 63.282 +RUH C2A C2A C CR16 0 -65.438 -17.273 60.378 +RUH N2B N2B N N32 1 -63.037 -18.094 62.433 +RUH C2B C2B C CH2 0 -63.286 -17.991 63.876 +RUH C1B C1B C CH2 0 -63.177 -16.568 64.369 +RUH C3A C3A C CR16 0 -65.892 -17.146 61.683 +RUH C4A C4A C CR16 0 -65.865 -15.906 62.311 +RUH C5A C5A C CR16 0 -65.385 -14.797 61.629 +RUH C1A C1A C CR66 0 -64.946 -16.167 59.680 +RUH C10 C10 C CH2 0 -64.461 -16.324 58.260 +RUH C9A C9A C CR66 0 -63.655 -15.165 57.715 +RUH C14 C14 C CH2 0 -62.897 -15.434 56.423 +RUH C13 C13 C CR16 0 -62.096 -14.283 55.927 +RUH C12 C12 C CR16 0 -62.055 -13.108 56.534 +RUH C11 C11 C CH2 0 -62.804 -12.805 57.782 +RUH C8A C8A C CR66 0 -63.621 -13.967 58.328 +RUH C7A C7A C CH2 0 -64.405 -13.688 59.591 +RUH CL1 CL1 CL CL -1 -61.765 -16.125 60.467 +RUH H3 H3 H H 0 -63.074 -14.811 63.503 +RUH H8 H8 H H 0 -61.992 -15.647 63.116 +RUH H9 H9 H H 0 -65.456 -18.115 59.956 +RUH H10 H10 H H 0 -62.173 -18.078 62.260 +RUH H19 H19 H H 0 -63.386 -18.830 62.098 +RUH H4 H4 H H 0 -62.636 -18.549 64.358 +RUH H5 H5 H H 0 -64.187 -18.332 64.075 +RUH H6 H6 H H 0 -64.029 -16.305 64.783 +RUH H7 H7 H H 0 -62.477 -16.518 65.057 +RUH H20 H20 H H 0 -66.217 -17.902 62.144 +RUH H21 H21 H H 0 -66.174 -15.818 63.198 +RUH H22 H22 H H 0 -65.368 -13.957 62.056 +RUH H11 H11 H H 0 -65.228 -16.466 57.684 +RUH H12 H12 H H 0 -63.926 -17.132 58.204 +RUH H13 H13 H H 0 -63.539 -15.708 55.727 +RUH H1 H1 H H 0 -62.302 -16.209 56.557 +RUH H14 H14 H H 0 -61.601 -14.401 55.149 +RUH H15 H15 H H 0 -61.531 -12.434 56.166 +RUH H16 H16 H H 0 -63.405 -12.039 57.621 +RUH H2 H2 H H 0 -62.172 -12.504 58.476 +RUH H17 H17 H H 0 -63.846 -13.180 60.202 +RUH H18 H18 H H 0 -65.156 -13.115 59.370 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUH C6A C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6]HH)(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>} +RUH N1B N(CCHH)(H)2 +RUH C2A C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,3|H<1>} +RUH N2B N(CCHH)(H)2 +RUH C2B C(CHHN)(NHH)(H)2 +RUH C1B C(CHHN)(NHH)(H)2 +RUH C3A C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUH C4A C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>} +RUH C5A C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,3|H<1>} +RUH C1A C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6]HH)(C[6a]C[6a]H){1|C<4>,2|C<3>,4|H<1>} +RUH C10 C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(H)2{2|C<4>,3|C<3>,3|H<1>} +RUH C9A C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2)(C[6]C[6]HH){3|C<3>,5|H<1>} +RUH C14 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>,3|H<1>} +RUH C13 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>} +RUH C12 C[6](C[6]C[6,6]HH)(C[6]C[6]H)(H){1|C<3>,1|C<4>,2|H<1>} +RUH C11 C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(H)2{1|C<3>,2|C<4>,3|H<1>} +RUH C8A C[6,6](C[6]C[6,6a]HH)(C[6,6]C[6]2)(C[6]C[6]HH){3|C<3>,5|H<1>} +RUH C7A C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6])(H)2{2|C<4>,3|C<3>,3|H<1>} +RUH CL1 Cl +RUH H3 H(NCH) +RUH H8 H(NCH) +RUH H9 H(C[6a]C[6,6a]C[6a]) +RUH H10 H(NCH) +RUH H19 H(NCH) +RUH H4 H(CCHN) +RUH H5 H(CCHN) +RUH H6 H(CCHN) +RUH H7 H(CCHN) +RUH H20 H(C[6a]C[6a]2) +RUH H21 H(C[6a]C[6a]2) +RUH H22 H(C[6a]C[6,6a]C[6a]) +RUH H11 H(C[6]C[6,6a]C[6,6]H) +RUH H12 H(C[6]C[6,6a]C[6,6]H) +RUH H13 H(C[6]C[6,6]C[6]H) +RUH H1 H(C[6]C[6,6]C[6]H) +RUH H14 H(C[6]C[6]2) +RUH H15 H(C[6]C[6]2) +RUH H16 H(C[6]C[6,6]C[6]H) +RUH H2 H(C[6]C[6,6]C[6]H) +RUH H17 H(C[6]C[6,6a]C[6,6]H) +RUH H18 H(C[6]C[6,6a]C[6,6]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUH RU1 CL1 SINGLE n 2.4 0.02 2.4 0.02 +RUH RU1 C1A SINGLE n 2.21 0.03 2.21 0.03 +RUH RU1 C2A SINGLE n 2.2 0.02 2.2 0.02 +RUH RU1 C3A SINGLE n 2.19 0.02 2.19 0.02 +RUH RU1 C4A SINGLE n 2.19 0.02 2.19 0.02 +RUH RU1 C5A SINGLE n 2.19 0.02 2.19 0.02 +RUH RU1 C6A SINGLE n 2.21 0.02 2.21 0.02 +RUH RU1 N1B SINGLE n 2.1 0.03 2.1 0.03 +RUH RU1 N2B SINGLE n 2.1 0.03 2.1 0.03 +RUH C6A C5A SINGLE y 1.392 0.0100 1.392 0.0100 +RUH C6A C1A DOUBLE y 1.398 0.0189 1.398 0.0189 +RUH C6A C7A SINGLE n 1.507 0.0100 1.507 0.0100 +RUH N1B C1B SINGLE n 1.467 0.0200 1.467 0.0200 +RUH C2A C3A DOUBLE y 1.379 0.0100 1.379 0.0100 +RUH C2A C1A SINGLE y 1.392 0.0100 1.392 0.0100 +RUH N2B C2B SINGLE n 1.467 0.0200 1.467 0.0200 +RUH C2B C1B SINGLE n 1.510 0.0135 1.510 0.0135 +RUH C3A C4A SINGLE y 1.381 0.0114 1.381 0.0114 +RUH C4A C5A DOUBLE y 1.379 0.0100 1.379 0.0100 +RUH C1A C10 SINGLE n 1.507 0.0100 1.507 0.0100 +RUH C10 C9A SINGLE n 1.494 0.0200 1.494 0.0200 +RUH C9A C14 SINGLE n 1.494 0.0200 1.494 0.0200 +RUH C9A C8A DOUBLE n 1.337 0.0105 1.337 0.0105 +RUH C14 C13 SINGLE n 1.483 0.0100 1.483 0.0100 +RUH C13 C12 DOUBLE n 1.319 0.0100 1.319 0.0100 +RUH C12 C11 SINGLE n 1.483 0.0100 1.483 0.0100 +RUH C11 C8A SINGLE n 1.494 0.0200 1.494 0.0200 +RUH C8A C7A SINGLE n 1.494 0.0200 1.494 0.0200 +RUH N1B H3 SINGLE n 1.018 0.0520 0.881 0.0200 +RUH N1B H8 SINGLE n 1.018 0.0520 0.881 0.0200 +RUH C2A H9 SINGLE n 1.085 0.0150 0.942 0.0158 +RUH N2B H10 SINGLE n 1.018 0.0520 0.881 0.0200 +RUH N2B H19 SINGLE n 1.018 0.0520 0.881 0.0200 +RUH C2B H4 SINGLE n 1.092 0.0100 0.983 0.0200 +RUH C2B H5 SINGLE n 1.092 0.0100 0.983 0.0200 +RUH C1B H6 SINGLE n 1.092 0.0100 0.983 0.0200 +RUH C1B H7 SINGLE n 1.092 0.0100 0.983 0.0200 +RUH C3A H20 SINGLE n 1.085 0.0150 0.943 0.0200 +RUH C4A H21 SINGLE n 1.085 0.0150 0.943 0.0200 +RUH C5A H22 SINGLE n 1.085 0.0150 0.942 0.0158 +RUH C10 H11 SINGLE n 1.092 0.0100 0.970 0.0100 +RUH C10 H12 SINGLE n 1.092 0.0100 0.970 0.0100 +RUH C14 H13 SINGLE n 1.092 0.0100 0.985 0.0200 +RUH C14 H1 SINGLE n 1.092 0.0100 0.985 0.0200 +RUH C13 H14 SINGLE n 1.085 0.0150 0.930 0.0181 +RUH C12 H15 SINGLE n 1.085 0.0150 0.930 0.0181 +RUH C11 H16 SINGLE n 1.092 0.0100 0.985 0.0200 +RUH C11 H2 SINGLE n 1.092 0.0100 0.985 0.0200 +RUH C7A H17 SINGLE n 1.092 0.0100 0.970 0.0100 +RUH C7A H18 SINGLE n 1.092 0.0100 0.970 0.0100 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +RUH RU1 N1B C1B 109.47 5.0 +RUH RU1 N1B H3 109.47 5.0 +RUH RU1 N1B H8 109.47 5.0 +RUH RU1 N2B C2B 109.47 5.0 +RUH RU1 N2B H10 109.47 5.0 +RUH RU1 N2B H19 109.47 5.0 +RUH C5A C6A C1A 119.084 1.50 +RUH C5A C6A C7A 120.280 1.50 +RUH C1A C6A C7A 120.636 3.00 +RUH C1B N1B H3 110.354 3.00 +RUH C1B N1B H8 110.354 3.00 +RUH H3 N1B H8 108.079 3.00 +RUH C3A C2A C1A 120.809 1.50 +RUH C3A C2A H9 119.819 1.50 +RUH C1A C2A H9 119.372 1.50 +RUH C2B N2B H10 110.354 3.00 +RUH C2B N2B H19 110.354 3.00 +RUH H10 N2B H19 108.079 3.00 +RUH N2B C2B C1B 113.797 3.00 +RUH N2B C2B H4 109.017 2.84 +RUH N2B C2B H5 109.017 2.84 +RUH C1B C2B H4 108.812 2.83 +RUH C1B C2B H5 108.812 2.83 +RUH H4 C2B H5 107.773 2.83 +RUH N1B C1B C2B 113.797 3.00 +RUH N1B C1B H6 109.017 2.84 +RUH N1B C1B H7 109.017 2.84 +RUH C2B C1B H6 108.812 2.83 +RUH C2B C1B H7 108.812 2.83 +RUH H6 C1B H7 107.773 2.83 +RUH C2A C3A C4A 120.107 1.50 +RUH C2A C3A H20 119.926 1.50 +RUH C4A C3A H20 119.967 1.50 +RUH C3A C4A C5A 120.107 1.50 +RUH C3A C4A H21 119.967 1.50 +RUH C5A C4A H21 119.926 1.50 +RUH C6A C5A C4A 120.809 1.50 +RUH C6A C5A H22 119.372 1.50 +RUH C4A C5A H22 119.819 1.50 +RUH C6A C1A C2A 119.084 1.50 +RUH C6A C1A C10 120.636 3.00 +RUH C2A C1A C10 120.280 1.50 +RUH C1A C10 C9A 110.074 3.00 +RUH C1A C10 H11 108.836 1.50 +RUH C1A C10 H12 108.836 1.50 +RUH C9A C10 H11 108.810 1.50 +RUH C9A C10 H12 108.810 1.50 +RUH H11 C10 H12 106.987 3.00 +RUH C10 C9A C14 116.050 3.00 +RUH C10 C9A C8A 121.834 1.78 +RUH C14 C9A C8A 122.116 1.50 +RUH C9A C14 C13 114.139 1.50 +RUH C9A C14 H13 108.736 1.50 +RUH C9A C14 H1 108.736 1.50 +RUH C13 C14 H13 109.476 3.00 +RUH C13 C14 H1 109.476 3.00 +RUH H13 C14 H1 105.393 3.00 +RUH C14 C13 C12 123.067 1.50 +RUH C14 C13 H14 118.100 3.00 +RUH C12 C13 H14 118.833 2.75 +RUH C13 C12 C11 123.067 1.50 +RUH C13 C12 H15 118.833 2.75 +RUH C11 C12 H15 118.100 3.00 +RUH C12 C11 C8A 114.139 1.50 +RUH C12 C11 H16 109.476 3.00 +RUH C12 C11 H2 109.476 3.00 +RUH C8A C11 H16 108.736 1.50 +RUH C8A C11 H2 108.736 1.50 +RUH H16 C11 H2 105.393 3.00 +RUH C9A C8A C11 122.116 1.50 +RUH C9A C8A C7A 121.834 1.78 +RUH C11 C8A C7A 116.050 3.00 +RUH C6A C7A C8A 110.074 3.00 +RUH C6A C7A H17 108.836 1.50 +RUH C6A C7A H18 108.836 1.50 +RUH C8A C7A H17 108.810 1.50 +RUH C8A C7A H18 108.810 1.50 +RUH H17 C7A H18 106.987 3.00 +RUH CL1 RU1 C1A 91.99 4.64 +RUH CL1 RU1 C2A 111.53 13.89 +RUH CL1 RU1 C3A 145.67 16.2 +RUH CL1 RU1 C4A 156.5 9.75 +RUH CL1 RU1 C5A 127.04 16.25 +RUH CL1 RU1 C6A 98.4 9.64 +RUH CL1 RU1 N1B 85.59 1.99 +RUH CL1 RU1 N2B 85.6 1.9 +RUH C1A RU1 C2A 37.27 0.55 +RUH C1A RU1 C3A 67.63 0.69 +RUH C1A RU1 C4A 80.14 0.8 +RUH C1A RU1 C5A 67.38 0.72 +RUH C1A RU1 C6A 37.35 0.58 +RUH C1A RU1 N1B 149.24 16.01 +RUH C1A RU1 N2B 130.9 16.18 +RUH C2A RU1 C3A 37.58 0.55 +RUH C2A RU1 C4A 67.78 0.69 +RUH C2A RU1 C5A 79.69 0.87 +RUH C2A RU1 C6A 67.29 0.75 +RUH C2A RU1 N1B 158.11 11.05 +RUH C2A RU1 N2B 102.4 9.86 +RUH C3A RU1 C4A 37.61 0.49 +RUH C3A RU1 C5A 67.68 0.7 +RUH C3A RU1 C6A 79.92 0.87 +RUH C3A RU1 N1B 127.52 16.02 +RUH C3A RU1 N2B 94.7 4.16 +RUH C4A RU1 C5A 37.68 0.5 +RUH C4A RU1 C6A 67.77 0.69 +RUH C4A RU1 N1B 100.23 8.94 +RUH C4A RU1 N2B 112.49 13.26 +RUH C5A RU1 C6A 37.31 0.58 +RUH C5A RU1 N1B 95.61 5.35 +RUH C5A RU1 N2B 146.21 16.52 +RUH C6A RU1 N1B 115.57 13.8 +RUH C6A RU1 N2B 159.21 9.34 +RUH N1B RU1 N2B 78.7 3.86 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RUH sp2_sp3_1 C5A C6A C7A C8A 180.000 20.0 6 +RUH const_0 C4A C5A C6A C1A 0.000 0.0 1 +RUH const_1 C2A C1A C6A C5A 0.000 0.0 1 +RUH sp2_sp3_2 C14 C9A C10 C1A 180.000 20.0 6 +RUH sp2_sp3_3 C10 C9A C14 C13 180.000 20.0 6 +RUH sp2_sp2_1 C11 C8A C9A C10 180.000 5.0 1 +RUH sp2_sp3_4 C12 C13 C14 C9A 0.000 20.0 6 +RUH sp2_sp2_2 C11 C12 C13 C14 0.000 5.0 1 +RUH sp2_sp3_5 C13 C12 C11 C8A 0.000 20.0 6 +RUH sp2_sp3_6 C9A C8A C11 C12 0.000 20.0 6 +RUH sp2_sp3_7 C9A C8A C7A C6A 0.000 20.0 6 +RUH sp3_sp3_1 C2B C1B N1B H3 180.000 10.0 3 +RUH const_2 C1A C2A C3A C4A 0.000 0.0 1 +RUH const_3 C6A C1A C2A C3A 0.000 0.0 1 +RUH sp3_sp3_2 C1B C2B N2B H10 180.000 10.0 3 +RUH sp3_sp3_3 N1B C1B C2B N2B 180.000 10.0 3 +RUH const_4 C2A C3A C4A C5A 0.000 0.0 1 +RUH const_5 C3A C4A C5A C6A 0.000 0.0 1 +RUH sp2_sp3_8 C6A C1A C10 C9A 0.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RUH plan-1 C10 0.020 +RUH plan-1 C1A 0.020 +RUH plan-1 C2A 0.020 +RUH plan-1 C3A 0.020 +RUH plan-1 C4A 0.020 +RUH plan-1 C5A 0.020 +RUH plan-1 C6A 0.020 +RUH plan-1 C7A 0.020 +RUH plan-1 H20 0.020 +RUH plan-1 H21 0.020 +RUH plan-1 H22 0.020 +RUH plan-1 H9 0.020 +RUH plan-2 C10 0.020 +RUH plan-2 C14 0.020 +RUH plan-2 C8A 0.020 +RUH plan-2 C9A 0.020 +RUH plan-3 C12 0.020 +RUH plan-3 C13 0.020 +RUH plan-3 C14 0.020 +RUH plan-3 H14 0.020 +RUH plan-4 C11 0.020 +RUH plan-4 C12 0.020 +RUH plan-4 C13 0.020 +RUH plan-4 H15 0.020 +RUH plan-5 C11 0.020 +RUH plan-5 C7A 0.020 +RUH plan-5 C8A 0.020 +RUH plan-5 C9A 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUH ring-1 C6A NO +RUH ring-1 C1A NO +RUH ring-1 C10 NO +RUH ring-1 C9A NO +RUH ring-1 C8A NO +RUH ring-1 C7A NO +RUH ring-2 C6A YES +RUH ring-2 C2A YES +RUH ring-2 C3A YES +RUH ring-2 C4A YES +RUH ring-2 C5A YES +RUH ring-2 C1A YES +RUH ring-3 C9A NO +RUH ring-3 C14 NO +RUH ring-3 C13 NO +RUH ring-3 C12 NO +RUH ring-3 C11 NO +RUH ring-3 C8A NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUH acedrg 311 'dictionary generator' +RUH 'acedrg_database' 12 'data source' +RUH rdkit 2019.09.1 'Chemoinformatics tool' +RUH servalcat 0.4.93 'optimization tool' +RUH metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUI.cif b/r/RUI.cif index 5c85a112de..12fb1538a2 100644 --- a/r/RUI.cif +++ b/r/RUI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RUI RUI . NON-POLYMER 34 22 . data_comp_RUI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,41 +20,41 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUI RU RU RU RU 4.00 -71.266 119.440 2.530 -RUI O O O O 0 -71.018 117.183 -2.889 -RUI C2 C2 C CR6 0 -70.922 117.681 -1.766 -RUI N N N NR16 0 -70.456 116.929 -0.733 -RUI C4 C4 C CR16 0 -70.312 117.398 0.530 -RUI C3 C3 C CR6 -1 -70.655 118.708 0.858 -RUI C1 C1 C CR66 0 -71.132 119.536 -0.147 -RUI C7 C7 C CR66 0 -71.479 120.892 0.162 -RUI N1 N1 N NRD6 0 -71.317 121.303 1.445 -RUI C9 C9 C CR16 0 -71.634 122.558 1.728 -RUI C11 C11 C CR16 0 -72.127 123.469 0.784 -RUI C10 C10 C CR16 0 -72.289 123.057 -0.499 -RUI C8 C8 C CR66 0 -71.965 121.738 -0.856 -RUI C6 C6 C CR16 0 -72.103 121.219 -2.181 -RUI C5 C5 C CR16 0 -71.777 119.943 -2.470 -RUI C C C CR66 0 -71.279 119.062 -1.460 -RUI O11 O11 O O 0 -68.065 120.272 2.556 -RUI C13 C13 C C -2 -69.438 119.921 2.525 -RUI C14 C14 C CR15 0 -71.735 119.848 4.291 -RUI C15 C15 C CR15 0 -71.199 118.538 4.172 -RUI C16 C16 C CR15 0 -71.972 117.835 3.212 -RUI C17 C17 C CR15 -1 -72.983 118.709 2.733 -RUI C18 C18 C CR15 0 -72.838 119.953 3.401 -RUI H2 H2 H H 0 -70.233 116.090 -0.897 -RUI H1 H1 H H 0 -69.986 116.804 1.187 -RUI H3 H3 H H 0 -71.526 122.850 2.617 -RUI H4 H4 H H 0 -72.340 124.351 1.036 -RUI H5 H5 H H 0 -72.617 123.652 -1.151 -RUI H6 H6 H H 0 -72.427 121.782 -2.863 -RUI H7 H7 H H 0 -71.876 119.627 -3.356 -RUI HC14 HC14 H H 0 -71.413 120.528 4.856 -RUI HC15 HC15 H H 0 -70.464 118.196 4.649 -RUI HC16 HC16 H H 0 -71.841 116.942 2.946 -RUI HC17 HC17 H H 0 -73.638 118.498 2.092 -RUI HC18 HC18 H H 0 -73.378 120.713 3.275 +RUI RU RU RU RU 4.00 -71.469 119.395 2.572 +RUI O O O O 0 -70.753 117.236 -2.991 +RUI C2 C2 C CR6 0 -70.871 117.695 -1.853 +RUI N N N NR16 0 -70.663 116.890 -0.776 +RUI C4 C4 C CR16 0 -70.766 117.309 0.510 +RUI C3 C3 C CR6 -1 -71.111 118.627 0.816 +RUI C1 C1 C CR66 0 -71.331 119.498 -0.241 +RUI C7 C7 C CR66 0 -71.673 120.847 0.051 +RUI N1 N1 N NRD6 1 -71.757 121.180 1.361 +RUI C9 C9 C CR16 0 -72.070 122.434 1.652 +RUI C11 C11 C CR16 0 -72.321 123.416 0.683 +RUI C10 C10 C CR16 0 -72.237 123.077 -0.631 +RUI C8 C8 C CR66 0 -71.904 121.762 -0.994 +RUI C6 C6 C CR16 0 -71.789 121.305 -2.344 +RUI C5 C5 C CR16 0 -71.465 120.025 -2.622 +RUI C C C CR66 0 -71.224 119.081 -1.574 +RUI O11 O11 O O 0 -68.504 120.265 2.191 +RUI C13 C13 C C -2 -69.665 119.924 2.340 +RUI C14 C14 C CR15 0 -71.706 119.875 4.362 +RUI C15 C15 C CR15 0 -71.155 118.573 4.227 +RUI C16 C16 C CR15 0 -72.032 117.810 3.415 +RUI C17 C17 C CR15 -1 -73.122 118.639 3.041 +RUI C18 C18 C CR15 0 -72.922 119.915 3.629 +RUI H2 H2 H H 0 -70.447 116.046 -0.924 +RUI H1 H1 H H 0 -70.606 116.679 1.192 +RUI H3 H3 H H 0 -72.132 122.675 2.561 +RUI H4 H4 H H 0 -72.543 124.294 0.939 +RUI H5 H5 H H 0 -72.400 123.721 -1.298 +RUI H6 H6 H H 0 -71.942 121.911 -3.049 +RUI H7 H7 H H 0 -71.394 119.748 -3.523 +RUI HC14 HC14 H H 0 -71.329 120.587 4.848 +RUI HC15 HC15 H H 0 -70.352 118.269 4.612 +RUI HC16 HC16 H H 0 -71.914 116.909 3.170 +RUI HC17 HC17 H H 0 -73.854 118.384 2.506 +RUI HC18 HC18 H H 0 -73.495 120.656 3.546 loop_ _chem_comp_tree.comp_id @@ -152,14 +151,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUI C3 RU SING n 1.89 0.03 1.89 0.03 -RUI N1 RU SING n 2.1 0.06 2.1 0.06 -RUI C13 RU SING n 1.89 0.03 1.89 0.03 -RUI RU C14 SING n 1.89 0.03 1.89 0.03 -RUI RU C15 SING n 1.89 0.03 1.89 0.03 -RUI RU C16 SING n 1.89 0.03 1.89 0.03 -RUI RU C17 SING n 1.89 0.03 1.89 0.03 -RUI RU C18 SING n 1.89 0.03 1.89 0.03 +RUI C3 RU SINGLE n 1.89 0.03 1.89 0.03 +RUI N1 RU SINGLE n 2.1 0.06 2.1 0.06 +RUI C13 RU SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C14 SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C15 SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C16 SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C17 SINGLE n 1.89 0.03 1.89 0.03 +RUI RU C18 SINGLE n 1.89 0.03 1.89 0.03 RUI O C2 DOUBLE n 1.232 0.0104 1.232 0.0104 RUI C2 N SINGLE y 1.359 0.0100 1.359 0.0100 RUI C2 C SINGLE y 1.458 0.0100 1.458 0.0100 @@ -177,7 +176,7 @@ RUI C10 C8 DOUBLE y 1.403 0.0144 1.403 0.0144 RUI C8 C6 SINGLE y 1.430 0.0147 1.430 0.0147 RUI C6 C5 DOUBLE y 1.347 0.0124 1.347 0.0124 RUI C5 C SINGLE y 1.427 0.0125 1.427 0.0125 -RUI O11 C13 DOUBLE n 1.414 0.0200 1.414 0.0200 +RUI O11 C13 DOUBLE n 1.220 0.0200 1.220 0.0200 RUI C14 C15 SINGLE y 1.411 0.0182 1.411 0.0182 RUI C14 C18 DOUBLE y 1.411 0.0182 1.411 0.0182 RUI C15 C16 DOUBLE y 1.411 0.0182 1.411 0.0182 @@ -203,88 +202,92 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUI RU C13 O11 180.00 5.0 -RUI O C2 N 120.014 1.50 -RUI O C2 C 123.558 1.50 -RUI N C2 C 116.428 1.50 -RUI C2 N C4 122.936 1.50 -RUI C2 N H2 118.366 2.25 -RUI C4 N H2 118.698 3.00 -RUI N C4 C3 120.337 3.00 -RUI N C4 H1 118.345 1.50 -RUI C3 C4 H1 121.317 1.50 -RUI C4 C3 C1 120.337 3.00 -RUI C3 C1 C7 119.957 1.54 -RUI C3 C1 C 120.337 2.70 -RUI C7 C1 C 119.705 1.50 -RUI C1 C7 N1 117.882 1.50 -RUI C1 C7 C8 119.705 1.50 -RUI N1 C7 C8 122.413 1.50 -RUI C7 N1 C9 117.776 1.50 -RUI N1 C9 C11 123.949 1.50 -RUI N1 C9 H3 117.821 1.50 -RUI C11 C9 H3 118.230 1.50 -RUI C9 C11 C10 118.772 1.50 -RUI C9 C11 H4 120.507 1.50 -RUI C10 C11 H4 120.721 1.50 -RUI C11 C10 C8 119.830 1.50 -RUI C11 C10 H5 120.253 1.50 -RUI C8 C10 H5 119.917 1.50 -RUI C7 C8 C10 117.260 1.50 -RUI C7 C8 C6 119.156 1.50 -RUI C10 C8 C6 123.584 1.50 -RUI C8 C6 C5 121.195 1.50 -RUI C8 C6 H6 119.184 1.50 -RUI C5 C6 H6 119.621 1.50 -RUI C6 C5 C 120.902 1.50 -RUI C6 C5 H7 119.684 1.50 -RUI C C5 H7 119.414 1.50 -RUI C2 C C1 119.623 2.14 -RUI C2 C C5 121.041 1.66 -RUI C1 C C5 119.336 2.14 -RUI C15 C14 C18 108.000 1.50 -RUI C15 C14 HC14 126.000 2.30 -RUI C18 C14 HC14 126.000 2.30 -RUI C14 C15 C16 108.000 1.50 -RUI C14 C15 HC15 126.000 2.30 -RUI C16 C15 HC15 126.000 2.30 -RUI C15 C16 C17 108.000 1.50 -RUI C15 C16 HC16 126.000 2.30 -RUI C17 C16 HC16 126.000 2.30 -RUI C16 C17 C18 108.000 1.50 -RUI C16 C17 HC17 126.000 2.30 -RUI C18 C17 HC17 126.000 2.30 -RUI C14 C18 C17 108.000 1.50 -RUI C14 C18 HC18 126.000 2.30 -RUI C17 C18 HC18 126.000 2.30 -RUI C3 RU N1 75.522 5.0 -RUI C3 RU C13 75.521 5.0 -RUI C3 RU C14 171.521 5.0 -RUI C3 RU C15 123.523 5.0 -RUI C3 RU C16 92.478 5.0 -RUI C3 RU C17 99.522 5.0 -RUI C3 RU C18 138.591 5.0 -RUI N1 RU C13 75.522 5.0 -RUI N1 RU C14 110.212 5.0 -RUI N1 RU C15 154.756 5.0 -RUI N1 RU C16 154.756 5.0 -RUI N1 RU C17 110.212 5.0 -RUI N1 RU C18 90.0 5.0 -RUI C13 RU C14 99.522 5.0 -RUI C13 RU C15 92.478 5.0 -RUI C13 RU C16 123.523 5.0 -RUI C13 RU C17 171.521 5.0 -RUI C13 RU C18 138.591 5.0 -RUI C14 RU C15 49.116 5.0 -RUI C14 RU C16 84.521 5.0 -RUI C14 RU C17 84.523 5.0 -RUI C14 RU C18 49.119 5.0 -RUI C15 RU C16 49.119 5.0 -RUI C15 RU C17 84.521 5.0 -RUI C15 RU C18 84.52 5.0 -RUI C16 RU C17 49.116 5.0 -RUI C16 RU C18 84.52 5.0 -RUI C17 RU C18 49.119 5.0 +RUI RU C3 C4 119.8315 5.0 +RUI RU C3 C1 119.8315 5.0 +RUI RU N1 C7 121.1120 5.0 +RUI RU N1 C9 121.1120 5.0 +RUI RU C13 O11 180.00 5.0 +RUI O C2 N 120.014 1.50 +RUI O C2 C 123.558 1.50 +RUI N C2 C 116.428 1.50 +RUI C2 N C4 122.936 1.50 +RUI C2 N H2 118.366 2.25 +RUI C4 N H2 118.698 3.00 +RUI N C4 C3 120.337 3.00 +RUI N C4 H1 118.345 1.50 +RUI C3 C4 H1 121.317 1.50 +RUI C4 C3 C1 120.337 3.00 +RUI C3 C1 C7 119.957 1.54 +RUI C3 C1 C 120.337 2.70 +RUI C7 C1 C 119.705 1.50 +RUI C1 C7 N1 117.882 1.50 +RUI C1 C7 C8 119.705 1.50 +RUI N1 C7 C8 122.413 1.50 +RUI C7 N1 C9 117.776 1.50 +RUI N1 C9 C11 123.949 1.50 +RUI N1 C9 H3 117.821 1.50 +RUI C11 C9 H3 118.230 1.50 +RUI C9 C11 C10 118.772 1.50 +RUI C9 C11 H4 120.507 1.50 +RUI C10 C11 H4 120.721 1.50 +RUI C11 C10 C8 119.830 1.50 +RUI C11 C10 H5 120.253 1.50 +RUI C8 C10 H5 119.917 1.50 +RUI C7 C8 C10 117.260 1.50 +RUI C7 C8 C6 119.156 1.50 +RUI C10 C8 C6 123.584 1.50 +RUI C8 C6 C5 121.195 1.50 +RUI C8 C6 H6 119.184 1.50 +RUI C5 C6 H6 119.621 1.50 +RUI C6 C5 C 120.902 1.50 +RUI C6 C5 H7 119.684 1.50 +RUI C C5 H7 119.414 1.50 +RUI C2 C C1 119.623 2.14 +RUI C2 C C5 121.041 1.66 +RUI C1 C C5 119.336 2.14 +RUI C15 C14 C18 108.000 1.50 +RUI C15 C14 HC14 126.000 2.30 +RUI C18 C14 HC14 126.000 2.30 +RUI C14 C15 C16 108.000 1.50 +RUI C14 C15 HC15 126.000 2.30 +RUI C16 C15 HC15 126.000 2.30 +RUI C15 C16 C17 108.000 1.50 +RUI C15 C16 HC16 126.000 2.30 +RUI C17 C16 HC16 126.000 2.30 +RUI C16 C17 C18 108.000 1.50 +RUI C16 C17 HC17 126.000 2.30 +RUI C18 C17 HC17 126.000 2.30 +RUI C14 C18 C17 108.000 1.50 +RUI C14 C18 HC18 126.000 2.30 +RUI C17 C18 HC18 126.000 2.30 +RUI C3 RU N1 75.52 5.0 +RUI C3 RU C13 75.52 5.0 +RUI C3 RU C14 171.52 5.0 +RUI C3 RU C15 123.52 5.0 +RUI C3 RU C16 92.48 5.0 +RUI C3 RU C17 99.52 5.0 +RUI C3 RU C18 138.59 5.0 +RUI N1 RU C13 75.52 5.0 +RUI N1 RU C14 110.21 5.0 +RUI N1 RU C15 154.76 5.0 +RUI N1 RU C16 154.76 5.0 +RUI N1 RU C17 110.21 5.0 +RUI N1 RU C18 90.0 5.0 +RUI C13 RU C14 99.52 5.0 +RUI C13 RU C15 92.48 5.0 +RUI C13 RU C16 123.52 5.0 +RUI C13 RU C17 171.52 5.0 +RUI C13 RU C18 138.59 5.0 +RUI C14 RU C15 49.12 5.0 +RUI C14 RU C16 84.52 5.0 +RUI C14 RU C17 84.52 5.0 +RUI C14 RU C18 49.12 5.0 +RUI C15 RU C16 49.12 5.0 +RUI C15 RU C17 84.52 5.0 +RUI C15 RU C18 84.52 5.0 +RUI C16 RU C17 49.12 5.0 +RUI C16 RU C18 84.52 5.0 +RUI C17 RU C18 49.12 5.0 loop_ _chem_comp_tor.comp_id @@ -296,50 +299,41 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUI const_13 C11 C10 C8 C7 0.000 0.0 1 -RUI const_16 H5 C10 C8 C6 0.000 0.0 1 -RUI const_57 C5 C6 C8 C7 0.000 0.0 1 -RUI const_60 H6 C6 C8 C10 0.000 0.0 1 -RUI const_61 C C5 C6 C8 0.000 0.0 1 -RUI const_64 H7 C5 C6 H6 0.000 0.0 1 -RUI const_65 C1 C C5 C6 0.000 0.0 1 -RUI const_68 C2 C C5 H7 0.000 0.0 1 -RUI const_17 C18 C14 C15 C16 0.000 0.0 1 -RUI const_20 HC14 C14 C15 HC15 0.000 0.0 1 -RUI const_73 C15 C14 C18 C17 0.000 0.0 1 -RUI const_76 HC14 C14 C18 HC18 0.000 0.0 1 -RUI const_21 C14 C15 C16 C17 0.000 0.0 1 -RUI const_24 HC15 C15 C16 HC16 0.000 0.0 1 -RUI const_25 C15 C16 C17 C18 0.000 0.0 1 -RUI const_28 HC16 C16 C17 HC17 0.000 0.0 1 -RUI const_69 C1 C C2 N 0.000 0.0 1 -RUI const_72 C5 C C2 O 0.000 0.0 1 -RUI const_33 C C2 N C4 0.000 0.0 1 -RUI const_36 O C2 N H2 0.000 0.0 1 -RUI const_29 C16 C17 C18 C14 0.000 0.0 1 -RUI const_32 HC17 C17 C18 HC18 0.000 0.0 1 -RUI const_37 C3 C4 N C2 0.000 0.0 1 -RUI const_40 H1 C4 N H2 0.000 0.0 1 -RUI const_41 C1 C3 C4 N 0.000 0.0 1 -RUI const_43 C C1 C3 C4 0.000 0.0 1 -RUI const_45 C2 C C1 C3 0.000 0.0 1 -RUI const_48 C5 C C1 C7 0.000 0.0 1 -RUI const_49 C C1 C7 C8 0.000 0.0 1 -RUI const_52 C3 C1 C7 N1 0.000 0.0 1 -RUI const_53 C1 C7 C8 C6 0.000 0.0 1 -RUI const_56 N1 C7 C8 C10 0.000 0.0 1 -RUI const_sp2_sp2_1 C8 C7 N1 C9 0.000 0.0 1 -RUI const_sp2_sp2_3 C11 C9 N1 C7 0.000 0.0 1 -RUI const_sp2_sp2_5 C10 C11 C9 N1 0.000 0.0 1 -RUI const_sp2_sp2_8 H4 C11 C9 H3 0.000 0.0 1 -RUI const_sp2_sp2_9 C8 C10 C11 C9 0.000 0.0 1 -RUI const_12 H5 C10 C11 H4 0.000 0.0 1 +RUI const_0 C11 C10 C8 C7 0.000 0.0 1 +RUI const_1 C5 C6 C8 C7 0.000 0.0 1 +RUI const_2 C C5 C6 C8 0.000 0.0 1 +RUI const_3 C2 C C5 C6 180.000 0.0 1 +RUI const_4 C18 C14 C15 C16 0.000 0.0 1 +RUI const_5 C15 C14 C18 C17 0.000 0.0 1 +RUI const_6 C14 C15 C16 C17 0.000 0.0 1 +RUI const_7 C15 C16 C17 C18 0.000 0.0 1 +RUI const_8 C1 C C2 O 180.000 0.0 1 +RUI const_9 O C2 N C4 180.000 0.0 1 +RUI const_10 C16 C17 C18 C14 0.000 0.0 1 +RUI const_11 C3 C4 N C2 0.000 0.0 1 +RUI const_12 C1 C3 C4 N 0.000 0.0 1 +RUI const_13 C7 C1 C3 C4 180.000 0.0 1 +RUI const_14 C2 C C1 C3 0.000 0.0 1 +RUI const_15 C3 C1 C7 N1 0.000 0.0 1 +RUI const_16 C1 C7 C8 C10 180.000 0.0 1 +RUI const_17 C1 C7 N1 C9 180.000 0.0 1 +RUI const_18 C11 C9 N1 C7 0.000 0.0 1 +RUI const_19 C10 C11 C9 N1 0.000 0.0 1 +RUI const_20 C8 C10 C11 C9 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RUI plan-5 RU 0.060 +RUI plan-5 C3 0.060 +RUI plan-5 C4 0.060 +RUI plan-5 C1 0.060 +RUI plan-6 RU 0.060 +RUI plan-6 N1 0.060 +RUI plan-6 C7 0.060 +RUI plan-6 C9 0.060 RUI plan-1 C1 0.020 RUI plan-1 C10 0.020 RUI plan-1 C11 0.020 @@ -419,14 +413,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RUI acedrg 290 "dictionary generator" -RUI acedrg_database 12 "data source" -RUI rdkit 2019.09.1 "Chemoinformatics tool" -RUI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RUI servalcat 0.4.62 'optimization tool' +RUI acedrg 311 'dictionary generator' +RUI 'acedrg_database' 12 'data source' +RUI rdkit 2019.09.1 'Chemoinformatics tool' +RUI servalcat 0.4.93 'optimization tool' +RUI metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUL.cif b/r/RUL.cif new file mode 100644 index 0000000000..1d9f9da41b --- /dev/null +++ b/r/RUL.cif @@ -0,0 +1,1122 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +RUL RUL . NON-POLYMER 122 78 . + +data_comp_RUL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +RUL RU4 RU4 RU RU 0.00 -0.399 -8.026 -7.126 +RUL RU3 RU3 RU RU 0.00 -3.609 -5.486 4.907 +RUL N15 N15 N NRD6 1 -1.914 -5.815 3.827 +RUL C65 C65 C CR16 0 -0.649 -5.946 4.196 +RUL C66 C66 C CR16 0 0.395 -6.258 3.315 +RUL C67 C67 C CR16 0 0.106 -6.438 1.989 +RUL C68 C68 C CR66 0 -1.218 -6.307 1.552 +RUL C69 C69 C CR66 0 -2.205 -5.990 2.517 +RUL C70 C70 C CR66 0 -1.592 -6.487 0.149 +RUL N16 N16 N NRD6 0 -0.653 -6.785 -0.743 +RUL N17 N17 N NRD6 1 -4.500 -5.541 3.080 +RUL C71 C71 C CR16 0 -5.766 -5.404 2.717 +RUL C72 C72 C CR16 0 -6.224 -5.557 1.401 +RUL C73 C73 C CR16 0 -5.320 -5.864 0.420 +RUL C74 C74 C CR66 0 -3.969 -6.016 0.757 +RUL C75 C75 C CR66 0 -3.601 -5.842 2.113 +RUL C76 C76 C CR66 0 -2.954 -6.343 -0.245 +RUL N18 N18 N NRD6 0 -3.317 -6.503 -1.513 +RUL N19 N19 N NRD6 1 -5.359 -5.263 5.897 +RUL C77 C77 C CR16 0 -5.978 -4.128 6.263 +RUL C78 C78 C CR16 0 -7.182 -4.095 6.921 +RUL C79 C79 C CR16 0 -7.791 -5.284 7.224 +RUL C80 C80 C CR16 0 -7.185 -6.470 6.864 +RUL C81 C81 C CR6 0 -5.956 -6.439 6.194 +RUL N20 N20 N NRD6 1 -4.043 -7.452 5.120 +RUL C82 C82 C CR16 0 -3.335 -8.518 4.710 +RUL C83 C83 C CR16 0 -3.735 -9.817 4.901 +RUL C84 C84 C CR16 0 -4.921 -10.045 5.548 +RUL C85 C85 C CR16 0 -5.674 -8.975 5.984 +RUL C86 C86 C CR6 0 -5.214 -7.672 5.760 +RUL N21 N21 N NRD6 1 -3.220 -3.505 4.836 +RUL C87 C87 C CR16 0 -3.582 -2.611 3.901 +RUL C88 C88 C CR16 0 -3.366 -1.260 4.016 +RUL C89 C89 C CR16 0 -2.740 -0.794 5.143 +RUL C90 C90 C CR16 0 -2.351 -1.684 6.121 +RUL C91 C91 C CR6 0 -2.592 -3.051 5.944 +RUL N22 N22 N NRD6 1 -2.620 -5.358 6.662 +RUL C92 C92 C CR16 0 -2.307 -6.339 7.525 +RUL C93 C93 C CR16 0 -1.589 -6.138 8.678 +RUL C94 C94 C CR16 0 -1.169 -4.867 8.971 +RUL C95 C95 C CR16 0 -1.474 -3.835 8.108 +RUL C96 C96 C CR6 0 -2.215 -4.101 6.951 +RUL N23 N23 N NRD6 1 0.526 -7.760 -5.334 +RUL C97 C97 C CR16 0 1.794 -7.893 -4.973 +RUL C98 C98 C CR16 0 2.252 -7.738 -3.657 +RUL C99 C99 C CR16 0 1.349 -7.429 -2.676 +RUL C100 C100 C CR66 0 -0.002 -7.276 -3.012 +RUL C101 C101 C CR66 0 -0.370 -7.452 -4.368 +RUL C102 C102 C CR66 0 -1.016 -6.946 -2.011 +RUL N24 N24 N NRD6 1 -2.059 -7.486 -6.081 +RUL C103 C103 C CR16 0 -3.324 -7.351 -6.450 +RUL C104 C104 C CR16 0 -4.367 -7.037 -5.568 +RUL C105 C105 C CR16 0 -4.078 -6.854 -4.243 +RUL C106 C106 C CR66 0 -2.753 -6.984 -3.806 +RUL C107 C107 C CR66 0 -1.767 -7.304 -4.772 +RUL C108 C108 C CR66 0 -2.379 -6.802 -2.405 +RUL N25 N25 N NRD6 1 1.288 -8.648 -8.053 +RUL C109 C109 C CR16 0 2.177 -7.923 -8.752 +RUL C110 C110 C CR16 0 3.273 -8.461 -9.379 +RUL C111 C111 C CR16 0 3.477 -9.813 -9.289 +RUL C112 C112 C CR16 0 2.585 -10.588 -8.578 +RUL C113 C113 C CR6 0 1.488 -9.982 -7.956 +RUL N26 N26 N NRD6 1 -0.568 -9.995 -6.686 +RUL C114 C114 C CR16 0 -1.519 -10.617 -5.971 +RUL C115 C115 C CR16 0 -1.503 -11.960 -5.687 +RUL C116 C116 C CR16 0 -0.463 -12.714 -6.163 +RUL C117 C117 C CR16 0 0.531 -12.109 -6.904 +RUL C118 C118 C CR6 0 0.458 -10.736 -7.164 +RUL N27 N27 N NRD6 1 -1.394 -8.173 -8.876 +RUL C119 C119 C CR16 0 -2.009 -9.243 -9.405 +RUL C120 C120 C CR16 0 -2.669 -9.224 -10.609 +RUL C121 C121 C CR16 0 -2.704 -8.050 -11.313 +RUL C122 C122 C CR16 0 -2.082 -6.931 -10.801 +RUL C123 C123 C CR6 0 -1.427 -7.011 -9.566 +RUL N28 N28 N NRD6 1 -0.187 -6.103 -7.702 +RUL C124 C124 C CR16 0 0.455 -5.104 -7.075 +RUL C125 C125 C CR16 0 0.604 -3.845 -7.602 +RUL C126 C126 C CR16 0 0.066 -3.588 -8.836 +RUL C127 C127 C CR16 0 -0.603 -4.589 -9.508 +RUL C128 C128 C CR6 0 -0.720 -5.854 -8.920 +RUL H45 H45 H H 0 -0.440 -5.825 5.106 +RUL H46 H46 H H 0 1.277 -6.341 3.631 +RUL H47 H47 H H 0 0.795 -6.648 1.381 +RUL H48 H48 H H 0 -6.396 -5.193 3.384 +RUL H49 H49 H H 0 -7.137 -5.450 1.199 +RUL H50 H50 H H 0 -5.610 -5.970 -0.470 +RUL H51 H51 H H 0 -5.563 -3.309 6.056 +RUL H52 H52 H H 0 -7.580 -3.274 7.158 +RUL H53 H53 H H 0 -8.619 -5.294 7.676 +RUL H54 H54 H H 0 -7.601 -7.287 7.072 +RUL H55 H55 H H 0 -2.520 -8.365 4.265 +RUL H56 H56 H H 0 -3.205 -10.534 4.595 +RUL H57 H57 H H 0 -5.222 -10.926 5.694 +RUL H58 H58 H H 0 -6.488 -9.129 6.428 +RUL H59 H59 H H 0 -4.013 -2.928 3.126 +RUL H60 H60 H H 0 -3.641 -0.669 3.335 +RUL H61 H61 H H 0 -2.578 0.129 5.249 +RUL H62 H62 H H 0 -1.921 -1.367 6.895 +RUL H63 H63 H H 0 -2.593 -7.213 7.326 +RUL H64 H64 H H 0 -1.391 -6.858 9.253 +RUL H65 H65 H H 0 -0.675 -4.698 9.756 +RUL H66 H66 H H 0 -1.187 -2.962 8.307 +RUL H67 H67 H H 0 2.423 -8.106 -5.639 +RUL H68 H68 H H 0 3.165 -7.846 -3.455 +RUL H69 H69 H H 0 1.639 -7.321 -1.786 +RUL H70 H70 H H 0 -3.535 -7.475 -7.358 +RUL H71 H71 H H 0 -5.250 -6.954 -5.884 +RUL H72 H72 H H 0 -4.766 -6.642 -3.635 +RUL H73 H73 H H 0 2.041 -6.993 -8.816 +RUL H74 H74 H H 0 3.871 -7.913 -9.860 +RUL H75 H75 H H 0 4.221 -10.211 -9.709 +RUL H76 H76 H H 0 2.723 -11.516 -8.515 +RUL H77 H77 H H 0 -2.236 -10.102 -5.642 +RUL H78 H78 H H 0 -2.192 -12.354 -5.178 +RUL H79 H79 H H 0 -0.424 -13.639 -5.985 +RUL H80 H80 H H 0 1.246 -12.624 -7.232 +RUL H81 H81 H H 0 -1.988 -10.052 -8.923 +RUL H82 H82 H H 0 -3.087 -10.001 -10.942 +RUL H83 H83 H H 0 -3.149 -8.005 -12.144 +RUL H84 H84 H H 0 -2.106 -6.123 -11.282 +RUL H85 H85 H H 0 0.827 -5.278 -6.228 +RUL H86 H86 H H 0 1.064 -3.174 -7.126 +RUL H87 H87 H H 0 0.151 -2.732 -9.224 +RUL H88 H88 H H 0 -0.972 -4.415 -10.355 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +RUL N15 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUL C65 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUL C66 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUL C67 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RUL C68 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RUL C69 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RUL C70 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RUL N16 N[6a](C[6a,6a]C[6a,6a]2)2{1|N<2>,6|C<3>} +RUL N17 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUL C71 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUL C72 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUL C73 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RUL C74 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RUL C75 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RUL C76 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RUL N18 N[6a](C[6a,6a]C[6a,6a]2)2{1|N<2>,6|C<3>} +RUL N19 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C77 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C78 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C79 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C80 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C81 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N20 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C82 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C83 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C84 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C85 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C86 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N21 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C87 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C88 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C89 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C90 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C91 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N22 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C92 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C93 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C94 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C95 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C96 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N23 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUL C97 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUL C98 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUL C99 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RUL C100 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RUL C101 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RUL C102 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RUL N24 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +RUL C103 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +RUL C104 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +RUL C105 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} +RUL C106 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])2(C[6a]C[6a]H){1|H<1>,2|N<2>,3|C<3>} +RUL C107 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]){1|N<2>,2|H<1>,4|C<3>} +RUL C108 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a,6a]){1|H<1>,1|N<2>,5|C<3>} +RUL N25 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C109 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C110 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C111 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C112 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C113 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N26 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C114 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C115 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C116 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C117 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C118 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N27 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C119 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C120 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C121 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C122 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C123 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL N28 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +RUL C124 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +RUL C125 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +RUL C126 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +RUL C127 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +RUL C128 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} +RUL H45 H(C[6a]C[6a]N[6a]) +RUL H46 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H85 H(C[6a]C[6a]N[6a]) +RUL H86 H(C[6a]C[6a]2) +RUL H87 H(C[6a]C[6a]2) +RUL H88 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +RUL N27 RU4 SINGLE n 2.07 0.06 2.07 0.06 +RUL N28 RU4 SINGLE n 2.07 0.06 2.07 0.06 +RUL N25 RU4 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU4 N24 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU4 N26 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU4 N23 SINGLE n 2.07 0.06 2.07 0.06 +RUL N17 RU3 SINGLE n 2.07 0.06 2.07 0.06 +RUL N15 RU3 SINGLE n 2.07 0.06 2.07 0.06 +RUL N20 RU3 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU3 N21 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU3 N19 SINGLE n 2.07 0.06 2.07 0.06 +RUL RU3 N22 SINGLE n 2.07 0.06 2.07 0.06 +RUL C126 C127 DOUBLE y 1.379 0.0146 1.379 0.0146 +RUL C125 C126 SINGLE y 1.373 0.0140 1.373 0.0140 +RUL C127 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C103 C104 124.071 1.50 +RUL N24 C103 H70 117.760 1.50 +RUL C104 C103 H70 118.169 1.50 +RUL C103 C104 C105 118.678 1.50 +RUL C103 C104 H71 120.472 1.50 +RUL C105 C104 H71 120.851 1.50 +RUL C104 C105 C106 119.240 1.50 +RUL C104 C105 H72 120.391 1.50 +RUL C106 C105 H72 120.369 1.50 +RUL C107 C106 C105 118.239 1.50 +RUL C107 C106 C108 120.424 1.50 +RUL C105 C106 C108 121.337 1.50 +RUL N24 C107 C101 117.460 1.50 +RUL N24 C107 C106 122.586 1.50 +RUL C101 C107 C106 119.954 1.50 +RUL C106 C108 C102 119.623 1.50 +RUL C106 C108 N18 119.233 1.50 +RUL C102 C108 N18 121.144 1.50 +RUL C109 N25 C113 117.421 1.50 +RUL C110 C109 N25 123.665 1.50 +RUL C110 C109 H73 118.470 1.50 +RUL N25 C109 H73 117.868 1.86 +RUL C109 C110 C111 118.494 1.50 +RUL C109 C110 H74 120.683 1.50 +RUL C111 C110 H74 120.818 1.50 +RUL C110 C111 C112 119.277 1.50 +RUL C110 C111 H75 120.455 1.50 +RUL C112 C111 H75 120.268 1.50 +RUL C111 C112 C113 119.060 1.50 +RUL C111 C112 H76 120.573 1.50 +RUL C113 C112 H76 120.367 1.50 +RUL N25 C113 C112 122.085 1.50 +RUL N25 C113 C118 116.581 1.50 +RUL C112 C113 C118 121.334 1.50 +RUL C118 N26 C114 117.421 1.50 +RUL N26 C114 C115 123.665 1.50 +RUL N26 C114 H77 117.868 1.86 +RUL C115 C114 H77 118.470 1.50 +RUL C114 C115 C116 118.494 1.50 +RUL C114 C115 H78 120.683 1.50 +RUL C116 C115 H78 120.818 1.50 +RUL C117 C116 C115 119.277 1.50 +RUL C117 C116 H79 120.268 1.50 +RUL C115 C116 H79 120.455 1.50 +RUL C118 C117 C116 119.060 1.50 +RUL C118 C117 H80 120.367 1.50 +RUL C116 C117 H80 120.573 1.50 +RUL C113 C118 N26 116.581 1.50 +RUL C113 C118 C117 121.334 1.50 +RUL N26 C118 C117 122.085 1.50 +RUL C123 N27 C119 117.421 1.50 +RUL C120 C119 N27 123.665 1.50 +RUL C120 C119 H81 118.470 1.50 +RUL N27 C119 H81 117.868 1.86 +RUL C121 C120 C119 118.494 1.50 +RUL C121 C120 H82 120.818 1.50 +RUL C119 C120 H82 120.683 1.50 +RUL C122 C121 C120 119.277 1.50 +RUL C122 C121 H83 120.268 1.50 +RUL C120 C121 H83 120.455 1.50 +RUL C121 C122 C123 119.060 1.50 +RUL C121 C122 H84 120.573 1.50 +RUL C123 C122 H84 120.367 1.50 +RUL C122 C123 C128 121.334 1.50 +RUL C122 C123 N27 122.085 1.50 +RUL C128 C123 N27 116.581 1.50 +RUL C128 N28 C124 117.421 1.50 +RUL C125 C124 N28 123.665 1.50 +RUL C125 C124 H85 118.470 1.50 +RUL N28 C124 H85 117.868 1.86 +RUL C126 C125 C124 118.494 1.50 +RUL C126 C125 H86 120.818 1.50 +RUL C124 C125 H86 120.683 1.50 +RUL C127 C126 C125 119.277 1.50 +RUL C127 C126 H87 120.268 1.50 +RUL C125 C126 H87 120.455 1.50 +RUL C126 C127 C128 119.060 1.50 +RUL C126 C127 H88 120.573 1.50 +RUL C128 C127 H88 120.367 1.50 +RUL C127 C128 C123 121.334 1.50 +RUL C127 C128 N28 122.085 1.50 +RUL C123 C128 N28 116.581 1.50 +RUL N19 RU3 N15 180.0 3.12 +RUL N19 RU3 N17 90.0 2.69 +RUL N19 RU3 N20 90.0 2.69 +RUL N19 RU3 N21 90.0 2.69 +RUL N19 RU3 N22 90.0 2.69 +RUL N15 RU3 N17 90.0 2.69 +RUL N15 RU3 N20 90.0 2.69 +RUL N15 RU3 N21 90.0 2.69 +RUL N15 RU3 N22 90.0 2.69 +RUL N17 RU3 N20 90.0 2.69 +RUL N17 RU3 N21 90.0 2.69 +RUL N17 RU3 N22 180.0 3.12 +RUL N20 RU3 N21 180.0 3.12 +RUL N20 RU3 N22 90.0 2.69 +RUL N21 RU3 N22 90.0 2.69 +RUL N27 RU4 N25 90.0 2.69 +RUL N27 RU4 N28 90.0 2.69 +RUL N27 RU4 N26 90.0 2.69 +RUL N27 RU4 N23 180.0 3.12 +RUL N27 RU4 N24 90.0 2.69 +RUL N25 RU4 N28 90.0 2.69 +RUL N25 RU4 N26 90.0 2.69 +RUL N25 RU4 N23 90.0 2.69 +RUL N25 RU4 N24 180.0 3.12 +RUL N28 RU4 N26 180.0 3.12 +RUL N28 RU4 N23 90.0 2.69 +RUL N28 RU4 N24 90.0 2.69 +RUL N26 RU4 N23 90.0 2.69 +RUL N26 RU4 N24 90.0 2.69 +RUL N23 RU4 N24 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +RUL const_0 C66 C65 N15 C69 0.000 0.0 1 +RUL const_1 C68 C69 N15 C65 0.000 0.0 1 +RUL const_2 C71 C72 C73 C74 0.000 0.0 1 +RUL const_3 C72 C73 C74 C76 180.000 0.0 1 +RUL const_4 C76 C74 C75 C69 0.000 0.0 1 +RUL const_5 C73 C74 C76 N18 0.000 0.0 1 +RUL const_6 C70 C76 N18 C108 0.000 0.0 1 +RUL const_7 C106 C108 N18 C76 180.000 0.0 1 +RUL const_8 C78 C77 N19 C81 0.000 0.0 1 +RUL const_9 C86 C81 N19 C77 180.000 0.0 1 +RUL const_10 N19 C77 C78 C79 0.000 0.0 1 +RUL const_11 C77 C78 C79 C80 0.000 0.0 1 +RUL const_12 C78 C79 C80 C81 0.000 0.0 1 +RUL const_13 N15 C65 C66 C67 0.000 0.0 1 +RUL const_14 C79 C80 C81 C86 180.000 0.0 1 +RUL sp2_sp2_1 C80 C81 C86 C85 180.000 5.0 2 +RUL const_15 C83 C82 N20 C86 0.000 0.0 1 +RUL const_16 C85 C86 N20 C82 0.000 0.0 1 +RUL const_17 N20 C82 C83 C84 0.000 0.0 1 +RUL const_18 C82 C83 C84 C85 0.000 0.0 1 +RUL const_19 C83 C84 C85 C86 0.000 0.0 1 +RUL const_20 C84 C85 C86 N20 0.000 0.0 1 +RUL const_21 C88 C87 N21 C91 0.000 0.0 1 +RUL const_22 C96 C91 N21 C87 180.000 0.0 1 +RUL const_23 N21 C87 C88 C89 0.000 0.0 1 +RUL const_24 C65 C66 C67 C68 0.000 0.0 1 +RUL const_25 C87 C88 C89 C90 0.000 0.0 1 +RUL const_26 C88 C89 C90 C91 0.000 0.0 1 +RUL const_27 C89 C90 C91 N21 0.000 0.0 1 +RUL sp2_sp2_2 N21 C91 C96 N22 180.000 5.0 2 +RUL const_28 C93 C92 N22 C96 0.000 0.0 1 +RUL const_29 C91 C96 N22 C92 180.000 0.0 1 +RUL const_30 N22 C92 C93 C94 0.000 0.0 1 +RUL const_31 C92 C93 C94 C95 0.000 0.0 1 +RUL const_32 C93 C94 C95 C96 0.000 0.0 1 +RUL const_33 C94 C95 C96 N22 0.000 0.0 1 +RUL const_34 C66 C67 C68 C70 180.000 0.0 1 +RUL const_35 C98 C97 N23 C101 0.000 0.0 1 +RUL const_36 C107 C101 N23 C97 180.000 0.0 1 +RUL const_37 N23 C97 C98 C99 0.000 0.0 1 +RUL const_38 C97 C98 C99 C100 0.000 0.0 1 +RUL const_39 C101 C100 C99 C98 0.000 0.0 1 +RUL const_40 C99 C100 C101 N23 0.000 0.0 1 +RUL const_41 C101 C100 C102 C108 0.000 0.0 1 +RUL const_42 N23 C101 C107 N24 0.000 0.0 1 +RUL const_43 C100 C102 C108 C106 0.000 0.0 1 +RUL const_44 C104 C103 N24 C107 0.000 0.0 1 +RUL const_45 C101 C107 N24 C103 180.000 0.0 1 +RUL const_46 N24 C103 C104 C105 0.000 0.0 1 +RUL const_47 C103 C104 C105 C106 0.000 0.0 1 +RUL const_48 C70 C68 C69 C75 0.000 0.0 1 +RUL const_49 C67 C68 C70 N16 0.000 0.0 1 +RUL const_50 C104 C105 C106 C107 0.000 0.0 1 +RUL const_51 C105 C106 C107 N24 0.000 0.0 1 +RUL const_52 C107 C106 C108 C102 0.000 0.0 1 +RUL const_53 C110 C109 N25 C113 0.000 0.0 1 +RUL const_54 C112 C113 N25 C109 0.000 0.0 1 +RUL const_55 N25 C109 C110 C111 0.000 0.0 1 +RUL const_56 C109 C110 C111 C112 0.000 0.0 1 +RUL const_57 C110 C111 C112 C113 0.000 0.0 1 +RUL const_58 C111 C112 C113 N25 0.000 0.0 1 +RUL sp2_sp2_3 N25 C113 C118 N26 180.000 5.0 2 +RUL const_59 C68 C69 C75 C74 0.000 0.0 1 +RUL const_60 C115 C114 N26 C118 0.000 0.0 1 +RUL const_61 C113 C118 N26 C114 180.000 0.0 1 +RUL const_62 N26 C114 C115 C116 0.000 0.0 1 +RUL const_63 C114 C115 C116 C117 0.000 0.0 1 +RUL const_64 C115 C116 C117 C118 0.000 0.0 1 +RUL const_65 C116 C117 C118 C113 180.000 0.0 1 +RUL const_66 C120 C119 N27 C123 0.000 0.0 1 +RUL const_67 C122 C123 N27 C119 0.000 0.0 1 +RUL const_68 N27 C119 C120 C121 0.000 0.0 1 +RUL const_69 C119 C120 C121 C122 0.000 0.0 1 +RUL const_70 C120 C121 C122 C123 0.000 0.0 1 +RUL const_71 N16 C70 C76 N18 0.000 0.0 1 +RUL const_72 C76 C70 N16 C102 0.000 0.0 1 +RUL const_73 C121 C122 C123 C128 180.000 0.0 1 +RUL sp2_sp2_4 C122 C123 C128 C127 180.000 5.0 2 +RUL const_74 C125 C124 N28 C128 0.000 0.0 1 +RUL const_75 C127 C128 N28 C124 0.000 0.0 1 +RUL const_76 N28 C124 C125 C126 0.000 0.0 1 +RUL const_77 C124 C125 C126 C127 0.000 0.0 1 +RUL const_78 C125 C126 C127 C128 0.000 0.0 1 +RUL const_79 C126 C127 C128 C123 180.000 0.0 1 +RUL const_80 C100 C102 N16 C70 180.000 0.0 1 +RUL const_81 C74 C75 N17 C71 0.000 0.0 1 +RUL const_82 C72 C71 N17 C75 0.000 0.0 1 +RUL const_83 N17 C71 C72 C73 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +RUL plan-16 RU4 0.060 +RUL plan-16 N27 0.060 +RUL plan-16 C123 0.060 +RUL plan-16 C119 0.060 +RUL plan-17 RU4 0.060 +RUL plan-17 N28 0.060 +RUL plan-17 C128 0.060 +RUL plan-17 C124 0.060 +RUL plan-18 RU4 0.060 +RUL plan-18 N25 0.060 +RUL plan-18 C109 0.060 +RUL plan-18 C113 0.060 +RUL plan-19 RU4 0.060 +RUL plan-19 N24 0.060 +RUL plan-19 C103 0.060 +RUL plan-19 C107 0.060 +RUL plan-20 RU4 0.060 +RUL plan-20 N26 0.060 +RUL plan-20 C118 0.060 +RUL plan-20 C114 0.060 +RUL plan-21 RU4 0.060 +RUL plan-21 N23 0.060 +RUL plan-21 C97 0.060 +RUL plan-21 C101 0.060 +RUL plan-22 RU3 0.060 +RUL plan-22 N17 0.060 +RUL plan-22 C75 0.060 +RUL plan-22 C71 0.060 +RUL plan-23 RU3 0.060 +RUL plan-23 N15 0.060 +RUL plan-23 C69 0.060 +RUL plan-23 C65 0.060 +RUL plan-24 RU3 0.060 +RUL plan-24 N20 0.060 +RUL plan-24 C82 0.060 +RUL plan-24 C86 0.060 +RUL plan-25 RU3 0.060 +RUL plan-25 N21 0.060 +RUL plan-25 C87 0.060 +RUL plan-25 C91 0.060 +RUL plan-26 RU3 0.060 +RUL plan-26 N19 0.060 +RUL plan-26 C81 0.060 +RUL plan-26 C77 0.060 +RUL plan-27 RU3 0.060 +RUL plan-27 N22 0.060 +RUL plan-27 C92 0.060 +RUL plan-27 C96 0.060 +RUL plan-1 C65 0.020 +RUL plan-1 C66 0.020 +RUL plan-1 C67 0.020 +RUL plan-1 C68 0.020 +RUL plan-1 C69 0.020 +RUL plan-1 C70 0.020 +RUL plan-1 C75 0.020 +RUL plan-1 H45 0.020 +RUL plan-1 H46 0.020 +RUL plan-1 H47 0.020 +RUL plan-1 N15 0.020 +RUL plan-2 C69 0.020 +RUL plan-2 C71 0.020 +RUL plan-2 C72 0.020 +RUL plan-2 C73 0.020 +RUL plan-2 C74 0.020 +RUL plan-2 C75 0.020 +RUL plan-2 C76 0.020 +RUL plan-2 H48 0.020 +RUL plan-2 H49 0.020 +RUL plan-2 H50 0.020 +RUL plan-2 N17 0.020 +RUL plan-3 C67 0.020 +RUL plan-3 C68 0.020 +RUL plan-3 C69 0.020 +RUL plan-3 C70 0.020 +RUL plan-3 C73 0.020 +RUL plan-3 C74 0.020 +RUL plan-3 C75 0.020 +RUL plan-3 C76 0.020 +RUL plan-3 N15 0.020 +RUL plan-3 N16 0.020 +RUL plan-3 N17 0.020 +RUL plan-3 N18 0.020 +RUL plan-4 C100 0.020 +RUL plan-4 C102 0.020 +RUL plan-4 C106 0.020 +RUL plan-4 C108 0.020 +RUL plan-4 C68 0.020 +RUL plan-4 C70 0.020 +RUL plan-4 C74 0.020 +RUL plan-4 C76 0.020 +RUL plan-4 N16 0.020 +RUL plan-4 N18 0.020 +RUL plan-5 C77 0.020 +RUL plan-5 C78 0.020 +RUL plan-5 C79 0.020 +RUL plan-5 C80 0.020 +RUL plan-5 C81 0.020 +RUL plan-5 C86 0.020 +RUL plan-5 H51 0.020 +RUL plan-5 H52 0.020 +RUL plan-5 H53 0.020 +RUL plan-5 H54 0.020 +RUL plan-5 N19 0.020 +RUL plan-6 C81 0.020 +RUL plan-6 C82 0.020 +RUL plan-6 C83 0.020 +RUL plan-6 C84 0.020 +RUL plan-6 C85 0.020 +RUL plan-6 C86 0.020 +RUL plan-6 H55 0.020 +RUL plan-6 H56 0.020 +RUL plan-6 H57 0.020 +RUL plan-6 H58 0.020 +RUL plan-6 N20 0.020 +RUL plan-7 C87 0.020 +RUL plan-7 C88 0.020 +RUL plan-7 C89 0.020 +RUL plan-7 C90 0.020 +RUL plan-7 C91 0.020 +RUL plan-7 C96 0.020 +RUL plan-7 H59 0.020 +RUL plan-7 H60 0.020 +RUL plan-7 H61 0.020 +RUL plan-7 H62 0.020 +RUL plan-7 N21 0.020 +RUL plan-8 C91 0.020 +RUL plan-8 C92 0.020 +RUL plan-8 C93 0.020 +RUL plan-8 C94 0.020 +RUL plan-8 C95 0.020 +RUL plan-8 C96 0.020 +RUL plan-8 H63 0.020 +RUL plan-8 H64 0.020 +RUL plan-8 H65 0.020 +RUL plan-8 H66 0.020 +RUL plan-8 N22 0.020 +RUL plan-9 C100 0.020 +RUL plan-9 C101 0.020 +RUL plan-9 C102 0.020 +RUL plan-9 C107 0.020 +RUL plan-9 C97 0.020 +RUL plan-9 C98 0.020 +RUL plan-9 C99 0.020 +RUL plan-9 H67 0.020 +RUL plan-9 H68 0.020 +RUL plan-9 H69 0.020 +RUL plan-9 N23 0.020 +RUL plan-10 C100 0.020 +RUL plan-10 C101 0.020 +RUL plan-10 C102 0.020 +RUL plan-10 C105 0.020 +RUL plan-10 C106 0.020 +RUL plan-10 C107 0.020 +RUL plan-10 C108 0.020 +RUL plan-10 C99 0.020 +RUL plan-10 N16 0.020 +RUL plan-10 N18 0.020 +RUL plan-10 N23 0.020 +RUL plan-10 N24 0.020 +RUL plan-11 C101 0.020 +RUL plan-11 C103 0.020 +RUL plan-11 C104 0.020 +RUL plan-11 C105 0.020 +RUL plan-11 C106 0.020 +RUL plan-11 C107 0.020 +RUL plan-11 C108 0.020 +RUL plan-11 H70 0.020 +RUL plan-11 H71 0.020 +RUL plan-11 H72 0.020 +RUL plan-11 N24 0.020 +RUL plan-12 C109 0.020 +RUL plan-12 C110 0.020 +RUL plan-12 C111 0.020 +RUL plan-12 C112 0.020 +RUL plan-12 C113 0.020 +RUL plan-12 C118 0.020 +RUL plan-12 H73 0.020 +RUL plan-12 H74 0.020 +RUL plan-12 H75 0.020 +RUL plan-12 H76 0.020 +RUL plan-12 N25 0.020 +RUL plan-13 C113 0.020 +RUL plan-13 C114 0.020 +RUL plan-13 C115 0.020 +RUL plan-13 C116 0.020 +RUL plan-13 C117 0.020 +RUL plan-13 C118 0.020 +RUL plan-13 H77 0.020 +RUL plan-13 H78 0.020 +RUL plan-13 H79 0.020 +RUL plan-13 H80 0.020 +RUL plan-13 N26 0.020 +RUL plan-14 C119 0.020 +RUL plan-14 C120 0.020 +RUL plan-14 C121 0.020 +RUL plan-14 C122 0.020 +RUL plan-14 C123 0.020 +RUL plan-14 C128 0.020 +RUL plan-14 H81 0.020 +RUL plan-14 H82 0.020 +RUL plan-14 H83 0.020 +RUL plan-14 H84 0.020 +RUL plan-14 N27 0.020 +RUL plan-15 C123 0.020 +RUL plan-15 C124 0.020 +RUL plan-15 C125 0.020 +RUL plan-15 C126 0.020 +RUL plan-15 C127 0.020 +RUL plan-15 C128 0.020 +RUL plan-15 H85 0.020 +RUL plan-15 H86 0.020 +RUL plan-15 H87 0.020 +RUL plan-15 H88 0.020 +RUL plan-15 N28 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +RUL ring-1 N15 YES +RUL ring-1 C65 YES +RUL ring-1 C66 YES +RUL ring-1 C67 YES +RUL ring-1 C68 YES +RUL ring-1 C69 YES +RUL ring-2 N17 YES +RUL ring-2 C71 YES +RUL ring-2 C72 YES +RUL ring-2 C73 YES +RUL ring-2 C74 YES +RUL ring-2 C75 YES +RUL ring-3 C68 YES +RUL ring-3 C69 YES +RUL ring-3 C70 YES +RUL ring-3 C74 YES +RUL ring-3 C75 YES +RUL ring-3 C76 YES +RUL ring-4 C70 YES +RUL ring-4 N16 YES +RUL ring-4 C76 YES +RUL ring-4 N18 YES +RUL ring-4 C102 YES +RUL ring-4 C108 YES +RUL ring-5 N19 YES +RUL ring-5 C77 YES +RUL ring-5 C78 YES +RUL ring-5 C79 YES +RUL ring-5 C80 YES +RUL ring-5 C81 YES +RUL ring-6 N20 YES +RUL ring-6 C82 YES +RUL ring-6 C83 YES +RUL ring-6 C84 YES +RUL ring-6 C85 YES +RUL ring-6 C86 YES +RUL ring-7 N21 YES +RUL ring-7 C87 YES +RUL ring-7 C88 YES +RUL ring-7 C89 YES +RUL ring-7 C90 YES +RUL ring-7 C91 YES +RUL ring-8 N22 YES +RUL ring-8 C92 YES +RUL ring-8 C93 YES +RUL ring-8 C94 YES +RUL ring-8 C95 YES +RUL ring-8 C96 YES +RUL ring-9 N23 YES +RUL ring-9 C97 YES +RUL ring-9 C98 YES +RUL ring-9 C99 YES +RUL ring-9 C100 YES +RUL ring-9 C101 YES +RUL ring-10 C100 YES +RUL ring-10 C101 YES +RUL ring-10 C102 YES +RUL ring-10 C106 YES +RUL ring-10 C107 YES +RUL ring-10 C108 YES +RUL ring-11 N24 YES +RUL ring-11 C103 YES +RUL ring-11 C104 YES +RUL ring-11 C105 YES +RUL ring-11 C106 YES +RUL ring-11 C107 YES +RUL ring-12 N25 YES +RUL ring-12 C109 YES +RUL ring-12 C110 YES +RUL ring-12 C111 YES +RUL ring-12 C112 YES +RUL ring-12 C113 YES +RUL ring-13 N26 YES +RUL ring-13 C114 YES +RUL ring-13 C115 YES +RUL ring-13 C116 YES +RUL ring-13 C117 YES +RUL ring-13 C118 YES +RUL ring-14 N27 YES +RUL ring-14 C119 YES +RUL ring-14 C120 YES +RUL ring-14 C121 YES +RUL ring-14 C122 YES +RUL ring-14 C123 YES +RUL ring-15 N28 YES +RUL ring-15 C124 YES +RUL ring-15 C125 YES +RUL ring-15 C126 YES +RUL ring-15 C127 YES +RUL ring-15 C128 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +RUL acedrg 311 'dictionary generator' +RUL 'acedrg_database' 12 'data source' +RUL rdkit 2019.09.1 'Chemoinformatics tool' +RUL servalcat 0.4.93 'optimization tool' +RUL metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUO.cif b/r/RUO.cif index a0717547fd..c4bd99ebea 100644 --- a/r/RUO.cif +++ b/r/RUO.cif @@ -13,16 +13,17 @@ data_comp_RUO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUO O1 O O -2.00 -35.991 -2.384 -20.918 -RUO RU1 RU RU 0.00 -36.774 -1.056 -19.507 -RUO RU2 RU RU 0.00 -35.180 -1.705 -22.720 -RUO RU3 RU RU 0.00 -35.141 -4.210 -20.255 +RUO O1 O1 O O -2.00 -36.091 -2.366 -20.920 +RUO RU1 RU1 RU RU 0.00 -36.918 -1.038 -19.489 +RUO RU2 RU2 RU RU 0.00 -35.198 -1.690 -22.720 +RUO RU3 RU3 RU RU 0.00 -35.265 -4.217 -20.297 loop_ _chem_comp_bond.comp_id @@ -33,8 +34,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUO O1 RU1 SING 2.09 0.1 2.09 0.1 -RUO O1 RU2 SING 2.09 0.1 2.09 0.1 +RUO O1 RU1 SING 2.12 0.2 2.12 0.2 +RUO O1 RU2 SING 2.12 0.2 2.12 0.2 RUO O1 RU3 SING 2.12 0.2 2.12 0.2 loop_ @@ -42,8 +43,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RUO acedrg 302 'dictionary generator' +RUO acedrg 311 'dictionary generator' RUO 'acedrg_database' 12 'data source' RUO rdkit 2019.09.1 'Chemoinformatics tool' -RUO servalcat 0.4.92 'optimization tool' -RUO metalCoord 0.1.51 'metal coordination analysis' +RUO metalCoord 0.1.63 'metal coordination analysis' +RUO servalcat 0.4.93 'optimization tool' diff --git a/r/RUQ.cif b/r/RUQ.cif index e6d9b5d8bb..dd4a4df8cf 100644 --- a/r/RUQ.cif +++ b/r/RUQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RUQ RUQ (dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper NON-POLYMER 3 2 . data_comp_RUQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,12 +20,12 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUQ CU2 CU2 CU CU 2.00 19.247 28.693 20.914 -RUQ CU3 CU3 CU CU 2.00 18.976 28.922 18.635 -RUQ CU4 CU4 CU CU 3.00 16.648 28.662 20.775 -RUQ S1 S1 S S -2 17.880 30.399 20.080 -RUQ S2 S2 S S1 -1 14.784 28.904 21.994 -RUQ H1 H1 H HSH1 0 13.803 28.761 21.273 +RUQ CU2 CU2 CU CU 2.00 20.077 29.396 21.111 +RUQ CU3 CU3 CU CU 2.00 17.835 29.569 18.267 +RUQ CU4 CU4 CU CU 3.00 16.562 28.534 21.518 +RUQ S1 S1 S S -2 18.009 29.876 20.459 +RUQ S2 S2 S S1 -1 14.494 29.181 22.085 +RUQ H1 H1 H HSH1 0 13.673 28.497 21.486 loop_ _chem_comp_acedrg.comp_id @@ -46,10 +45,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUQ S1 CU2 SING n 2.34 0.14 2.34 0.14 -RUQ S1 CU3 SING n 2.34 0.14 2.34 0.14 -RUQ S1 CU4 SING n 2.24 0.04 2.24 0.04 -RUQ S2 CU4 SING n 2.24 0.04 2.24 0.04 +RUQ S1 CU2 SINGLE n 2.22 0.08 2.22 0.08 +RUQ S1 CU3 SINGLE n 2.22 0.08 2.22 0.08 +RUQ S1 CU4 SINGLE n 2.24 0.04 2.24 0.04 +RUQ S2 CU4 SINGLE n 2.24 0.04 2.24 0.04 RUQ S2 H1 SINGLE n 1.338 0.0100 1.225 0.0200 loop_ @@ -59,22 +58,19 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUQ CU4 S2 H1 109.47 5.0 -RUQ S1 CU4 S2 122.874 9.229 +RUQ CU2 S1 CU3 109.47 5.0 +RUQ CU2 S1 CU4 109.47 5.0 +RUQ CU3 S1 CU4 109.47 5.0 +RUQ CU4 S2 H1 109.47 5.0 +RUQ S1 CU4 S2 122.87 9.23 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RUQ acedrg 290 "dictionary generator" -RUQ acedrg_database 12 "data source" -RUQ rdkit 2019.09.1 "Chemoinformatics tool" -RUQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RUQ servalcat 0.4.62 'optimization tool' +RUQ acedrg 311 'dictionary generator' +RUQ 'acedrg_database' 12 'data source' +RUQ rdkit 2019.09.1 'Chemoinformatics tool' +RUQ servalcat 0.4.93 'optimization tool' +RUQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUR.cif b/r/RUR.cif index 14e4d7ee9d..5125c59ca0 100644 --- a/r/RUR.cif +++ b/r/RUR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RUR RUR . NON-POLYMER 76 42 . data_comp_RUR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUR RU RU RU RU 2.00 -0.749 -23.202 -4.143 -RUR CHA CHA C C1 0 -0.240 -20.404 -5.997 -RUR CHB CHB C C1 0 -2.721 -24.497 -6.587 -RUR CHC CHC C C1 0 -0.659 -26.216 -2.578 -RUR CHD CHD C C1 0 0.755 -21.740 -1.472 -RUR C1A C1A C CR5 0 -1.100 -21.348 -6.588 -RUR C2A C2A C CR5 0 -1.826 -21.219 -7.757 -RUR C3A C3A C CR5 0 -2.535 -22.378 -7.925 -RUR C4A C4A C CR5 0 -2.248 -23.197 -6.856 -RUR CMA CMA C CH3 0 -3.459 -22.671 -9.079 -RUR CAA CAA C CH2 0 -1.832 -20.019 -8.670 -RUR CBA CBA C CH2 0 -2.780 -18.904 -8.235 -RUR CGA CGA C C 0 -4.253 -19.147 -8.553 -RUR O1A O1A O O 0 -4.660 -18.860 -9.698 -RUR O2A O2A O OC -1 -4.976 -19.621 -7.652 -RUR C1B C1B C CR5 0 -2.343 -25.425 -5.595 -RUR C2B C2B C CR5 0 -2.614 -26.772 -5.538 -RUR C3B C3B C CR5 0 -2.033 -27.259 -4.398 -RUR C4B C4B C CR5 0 -1.388 -26.202 -3.783 -RUR CMB CMB C CH3 0 -3.419 -27.580 -6.525 -RUR CAB CAB C CH2 0 -2.071 -28.686 -3.910 -RUR CBB CBB C CH3 0 -0.875 -29.500 -4.383 -RUR C1C C1C C CR5 0 -0.144 -25.152 -1.811 -RUR C2C C2C C CR5 0 0.277 -25.166 -0.501 -RUR C3C C3C C CR5 0 0.669 -23.892 -0.184 -RUR C4C C4C C CR5 0 0.477 -23.111 -1.309 -RUR CMC CMC C CH3 0 0.303 -26.351 0.430 -RUR CAC CAC C CH2 0 1.215 -23.425 1.142 -RUR CBC CBC C CH3 0 2.736 -23.477 1.202 -RUR C1D C1D C CR5 0 0.725 -20.934 -2.628 -RUR C2D C2D C CR5 0 1.297 -19.700 -2.830 -RUR C3D C3D C CR5 0 1.017 -19.320 -4.114 -RUR C4D C4D C CR5 0 0.287 -20.343 -4.692 -RUR CMD CMD C CH3 0 2.076 -18.878 -1.834 -RUR CAD CAD C CH2 0 1.425 -18.028 -4.776 -RUR CBD CBD C CH2 0 0.399 -16.905 -4.643 -RUR CGD CGD C C 0 0.783 -15.609 -5.351 -RUR O1D O1D O O 0 1.559 -14.828 -4.762 -RUR O2D O2D O OC -1 0.303 -15.396 -6.484 -RUR NA NA N NRD5 -1 -1.372 -22.556 -6.039 -RUR NB NB N NRD5 0 -1.582 -25.085 -4.524 -RUR NC NC N NRD5 -1 -0.028 -23.890 -2.295 -RUR ND ND N NRD5 0 0.122 -21.329 -3.777 -RUR HHA HHA H H 0 -0.031 -19.662 -6.545 -RUR HHB HHB H H 0 -3.360 -24.822 -7.203 -RUR HHC HHC H H 0 -0.558 -27.072 -2.190 -RUR HHD HHD H H 0 1.072 -21.306 -0.694 -RUR HMA HMA H H 0 -3.687 -23.613 -9.099 -RUR HMAA HMAA H H 0 -3.024 -22.441 -9.916 -RUR HMAB HMAB H H 0 -4.272 -22.147 -8.985 -RUR HAA HAA H H 0 -2.066 -20.293 -9.583 -RUR HAAA HAAA H H 0 -0.923 -19.650 -8.722 -RUR HBA HBA H H 0 -2.502 -18.066 -8.672 -RUR HBAA HBAA H H 0 -2.689 -18.774 -7.263 -RUR HMB HMB H H 0 -3.007 -28.449 -6.657 -RUR HMBA HMBA H H 0 -3.458 -27.123 -7.379 -RUR HMBB HMBB H H 0 -4.321 -27.701 -6.186 -RUR HAB HAB H H 0 -2.898 -29.122 -4.219 -RUR H33 H33 H H 0 -2.090 -28.692 -2.925 -RUR HBB HBB H H 0 -0.945 -30.411 -4.043 -RUR HBBA HBBA H H 0 -0.052 -29.094 -4.052 -RUR H34 H34 H H 0 -0.858 -29.519 -5.357 -RUR HMC HMC H H 0 1.090 -26.312 0.996 -RUR HMCA HMCA H H 0 0.329 -27.176 -0.078 -RUR HMCB HMCB H H 0 -0.493 -26.343 0.987 -RUR HAC HAC H H 0 0.848 -23.979 1.868 -RUR H35 H35 H H 0 0.923 -22.499 1.306 -RUR HBC HBC H H 0 3.039 -23.167 2.076 -RUR HBCA HBCA H H 0 3.110 -22.903 0.508 -RUR H36 H36 H H 0 3.037 -24.393 1.061 -RUR HMD HMD H H 0 2.886 -18.539 -2.248 -RUR HMDA HMDA H H 0 2.322 -19.420 -1.069 -RUR HMDB HMDB H H 0 1.532 -18.131 -1.535 -RUR HAD HAD H H 0 1.587 -18.190 -5.731 -RUR HADA HADA H H 0 2.279 -17.719 -4.405 -RUR HBD HBD H H 0 0.264 -16.712 -3.687 -RUR HBDA HBDA H H 0 -0.461 -17.218 -5.006 +RUR RU RU RU RU 2.00 -0.617 -23.191 -4.113 +RUR CHA CHA C C1 0 -0.448 -20.240 -5.813 +RUR CHB CHB C C1 0 -2.238 -24.622 -6.759 +RUR CHC CHC C C1 0 -0.783 -26.142 -2.412 +RUR CHD CHD C C1 0 1.004 -21.757 -1.469 +RUR C1A C1A C CR5 0 -1.078 -21.283 -6.517 +RUR C2A C2A C CR5 0 -1.618 -21.238 -7.789 +RUR C3A C3A C CR5 0 -2.127 -22.479 -8.058 +RUR C4A C4A C CR5 0 -1.894 -23.269 -6.955 +RUR CMA CMA C CH3 0 -2.817 -22.877 -9.338 +RUR CAA CAA C CH2 0 -1.647 -20.037 -8.702 +RUR CBA CBA C CH2 0 -2.852 -19.116 -8.520 +RUR CGA CGA C C 0 -3.904 -19.189 -9.624 +RUR O1A O1A O O 0 -3.717 -18.511 -10.656 +RUR O2A O2A O OC -1 -4.897 -19.923 -9.440 +RUR C1B C1B C CR5 0 -2.019 -25.489 -5.670 +RUR C2B C2B C CR5 0 -2.376 -26.813 -5.559 +RUR C3B C3B C CR5 0 -1.971 -27.243 -4.323 +RUR C4B C4B C CR5 0 -1.360 -26.172 -3.696 +RUR CMB CMB C CH3 0 -3.090 -27.647 -6.592 +RUR CAB CAB C CH2 0 -2.145 -28.629 -3.755 +RUR CBB CBB C CH3 0 -0.940 -29.524 -4.009 +RUR C1C C1C C CR5 0 -0.146 -25.101 -1.707 +RUR C2C C2C C CR5 0 0.401 -25.145 -0.446 +RUR C3C C3C C CR5 0 0.902 -23.900 -0.174 +RUR C4C C4C C CR5 0 0.661 -23.110 -1.284 +RUR CMC CMC C CH3 0 0.438 -26.332 0.483 +RUR CAC CAC C CH2 0 1.597 -23.469 1.093 +RUR CBC CBC C CH3 0 3.111 -23.609 1.009 +RUR C1D C1D C CR5 0 0.794 -20.888 -2.557 +RUR C2D C2D C CR5 0 1.157 -19.565 -2.676 +RUR C3D C3D C CR5 0 0.745 -19.136 -3.908 +RUR C4D C4D C CR5 0 0.133 -20.208 -4.532 +RUR CMD CMD C CH3 0 1.866 -18.719 -1.648 +RUR CAD CAD C CH2 0 0.914 -17.751 -4.481 +RUR CBD CBD C CH2 0 -0.270 -16.822 -4.223 +RUR CGD CGD C C 0 0.039 -15.336 -4.383 +RUR O1D O1D O O 0 0.552 -14.737 -3.414 +RUR O2D O2D O OC -1 -0.237 -14.794 -5.473 +RUR NA NA N NRD5 -1 -1.251 -22.530 -6.013 +RUR NB NB N NRD5 1 -1.397 -25.101 -4.526 +RUR NC NC N NRD5 -1 0.018 -23.854 -2.217 +RUR ND ND N NRD5 1 0.168 -21.276 -3.699 +RUR HHA HHA H H 0 -0.423 -19.415 -6.275 +RUR HHB HHB H H 0 -2.713 -25.012 -7.477 +RUR HHC HHC H H 0 -0.834 -26.961 -1.943 +RUR HHD HHD H H 0 1.453 -21.368 -0.734 +RUR HMA HMA H H 0 -2.850 -23.843 -9.417 +RUR HMAA HMAA H H 0 -2.332 -22.523 -10.100 +RUR HMAB HMAB H H 0 -3.723 -22.525 -9.343 +RUR HAA HAA H H 0 -1.611 -20.331 -9.638 +RUR HAAA HAAA H H 0 -0.831 -19.508 -8.563 +RUR HBA HBA H H 0 -2.530 -18.187 -8.462 +RUR HBAA HBAA H H 0 -3.288 -19.328 -7.662 +RUR HMB HMB H H 0 -2.793 -28.569 -6.541 +RUR HMBA HMBA H H 0 -2.900 -27.310 -7.482 +RUR HMBB HMBB H H 0 -4.048 -27.610 -6.434 +RUR HAB HAB H H 0 -2.944 -29.052 -4.145 +RUR H33 H33 H H 0 -2.295 -28.566 -2.784 +RUR HBB HBB H H 0 -1.100 -30.406 -3.624 +RUR HBBA HBBA H H 0 -0.148 -29.131 -3.597 +RUR H34 H34 H H 0 -0.795 -29.612 -4.969 +RUR HMC HMC H H 0 1.242 -26.307 1.026 +RUR HMCA HMCA H H 0 0.438 -27.156 -0.029 +RUR HMCB HMCB H H 0 -0.341 -26.315 1.062 +RUR HAC HAC H H 0 1.269 -24.004 1.851 +RUR H35 H35 H H 0 1.375 -22.529 1.283 +RUR HBC HBC H H 0 3.513 -23.319 1.848 +RUR HBCA HBCA H H 0 3.450 -23.056 0.280 +RUR H36 H36 H H 0 3.344 -24.541 0.843 +RUR HMD HMD H H 0 2.532 -18.161 -2.080 +RUR HMDA HMDA H H 0 2.313 -19.283 -0.998 +RUR HMDB HMDB H H 0 1.221 -18.155 -1.192 +RUR HAD HAD H H 0 1.054 -17.815 -5.451 +RUR HADA HADA H H 0 1.725 -17.336 -4.118 +RUR HBD HBD H H 0 -0.600 -16.976 -3.308 +RUR HBDA HBDA H H 0 -0.998 -17.058 -4.843 loop_ _chem_comp_tree.comp_id @@ -282,10 +281,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUR RU ND SING n 2.11 0.07 2.11 0.07 -RUR RU NC SING n 2.11 0.07 2.11 0.07 -RUR NA RU SING n 2.11 0.07 2.11 0.07 -RUR NB RU SING n 2.11 0.07 2.11 0.07 +RUR RU ND SINGLE n 2.11 0.07 2.11 0.07 +RUR RU NC SINGLE n 2.11 0.07 2.11 0.07 +RUR NA RU SINGLE n 2.11 0.07 2.11 0.07 +RUR NB RU SINGLE n 2.11 0.07 2.11 0.07 RUR CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 RUR CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 RUR CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -374,154 +373,162 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUR C1A CHA C4D 124.237 3.00 -RUR C1A CHA HHA 117.882 3.00 -RUR C4D CHA HHA 117.882 3.00 -RUR C4A CHB C1B 124.237 3.00 -RUR C4A CHB HHB 117.882 3.00 -RUR C1B CHB HHB 117.882 3.00 -RUR C4B CHC C1C 124.237 3.00 -RUR C4B CHC HHC 117.882 3.00 -RUR C1C CHC HHC 117.882 3.00 -RUR C4C CHD C1D 124.237 3.00 -RUR C4C CHD HHD 117.882 3.00 -RUR C1D CHD HHD 117.882 3.00 -RUR CHA C1A C2A 128.506 3.00 -RUR CHA C1A NA 122.751 3.00 -RUR C2A C1A NA 108.743 1.50 -RUR C1A C2A C3A 108.632 3.00 -RUR C1A C2A CAA 125.377 3.00 -RUR C3A C2A CAA 125.990 1.50 -RUR C2A C3A C4A 108.632 3.00 -RUR C2A C3A CMA 124.744 3.00 -RUR C4A C3A CMA 126.624 1.50 -RUR CHB C4A C3A 128.506 3.00 -RUR CHB C4A NA 122.751 3.00 -RUR C3A C4A NA 108.743 1.50 -RUR C3A CMA HMA 109.572 1.50 -RUR C3A CMA HMAA 109.572 1.50 -RUR C3A CMA HMAB 109.572 1.50 -RUR HMA CMA HMAA 109.322 1.87 -RUR HMA CMA HMAB 109.322 1.87 -RUR HMAA CMA HMAB 109.322 1.87 -RUR C2A CAA CBA 113.932 3.00 -RUR C2A CAA HAA 109.001 1.50 -RUR C2A CAA HAAA 109.001 1.50 -RUR CBA CAA HAA 108.631 1.50 -RUR CBA CAA HAAA 108.631 1.50 -RUR HAA CAA HAAA 107.419 2.31 -RUR CAA CBA CGA 114.716 3.00 -RUR CAA CBA HBA 108.790 1.50 -RUR CAA CBA HBAA 108.790 1.50 -RUR CGA CBA HBA 108.586 1.50 -RUR CGA CBA HBAA 108.586 1.50 -RUR HBA CBA HBAA 107.505 1.50 -RUR CBA CGA O1A 117.968 3.00 -RUR CBA CGA O2A 117.968 3.00 -RUR O1A CGA O2A 124.063 1.82 -RUR CHB C1B C2B 128.506 3.00 -RUR CHB C1B NB 122.751 3.00 -RUR C2B C1B NB 108.743 1.50 -RUR C1B C2B C3B 108.632 3.00 -RUR C1B C2B CMB 126.624 1.50 -RUR C3B C2B CMB 124.744 3.00 -RUR C2B C3B C4B 108.632 3.00 -RUR C2B C3B CAB 125.891 1.50 -RUR C4B C3B CAB 125.476 3.00 -RUR CHC C4B C3B 128.506 3.00 -RUR CHC C4B NB 122.751 3.00 -RUR C3B C4B NB 108.743 1.50 -RUR C2B CMB HMB 109.572 1.50 -RUR C2B CMB HMBA 109.572 1.50 -RUR C2B CMB HMBB 109.572 1.50 -RUR HMB CMB HMBA 109.322 1.87 -RUR HMB CMB HMBB 109.322 1.87 -RUR HMBA CMB HMBB 109.322 1.87 -RUR C3B CAB CBB 112.705 1.50 -RUR C3B CAB HAB 109.068 1.50 -RUR C3B CAB H33 109.068 1.50 -RUR CBB CAB HAB 108.996 1.50 -RUR CBB CAB H33 108.996 1.50 -RUR HAB CAB H33 107.849 1.50 -RUR CAB CBB HBB 109.532 1.50 -RUR CAB CBB HBBA 109.532 1.50 -RUR CAB CBB H34 109.532 1.50 -RUR HBB CBB HBBA 109.323 2.47 -RUR HBB CBB H34 109.323 2.47 -RUR HBBA CBB H34 109.323 2.47 -RUR CHC C1C C2C 128.506 3.00 -RUR CHC C1C NC 122.751 3.00 -RUR C2C C1C NC 108.743 1.50 -RUR C1C C2C C3C 108.632 3.00 -RUR C1C C2C CMC 126.624 1.50 -RUR C3C C2C CMC 124.744 3.00 -RUR C2C C3C C4C 108.632 3.00 -RUR C2C C3C CAC 125.891 1.50 -RUR C4C C3C CAC 125.476 3.00 -RUR CHD C4C C3C 128.506 3.00 -RUR CHD C4C NC 122.751 3.00 -RUR C3C C4C NC 108.743 1.50 -RUR C2C CMC HMC 109.572 1.50 -RUR C2C CMC HMCA 109.572 1.50 -RUR C2C CMC HMCB 109.572 1.50 -RUR HMC CMC HMCA 109.322 1.87 -RUR HMC CMC HMCB 109.322 1.87 -RUR HMCA CMC HMCB 109.322 1.87 -RUR C3C CAC CBC 112.705 1.50 -RUR C3C CAC HAC 109.068 1.50 -RUR C3C CAC H35 109.068 1.50 -RUR CBC CAC HAC 108.996 1.50 -RUR CBC CAC H35 108.996 1.50 -RUR HAC CAC H35 107.849 1.50 -RUR CAC CBC HBC 109.532 1.50 -RUR CAC CBC HBCA 109.532 1.50 -RUR CAC CBC H36 109.532 1.50 -RUR HBC CBC HBCA 109.323 2.47 -RUR HBC CBC H36 109.323 2.47 -RUR HBCA CBC H36 109.323 2.47 -RUR CHD C1D C2D 128.506 3.00 -RUR CHD C1D ND 122.751 3.00 -RUR C2D C1D ND 108.743 1.50 -RUR C1D C2D C3D 108.632 3.00 -RUR C1D C2D CMD 126.624 1.50 -RUR C3D C2D CMD 124.744 3.00 -RUR C2D C3D C4D 108.632 3.00 -RUR C2D C3D CAD 125.990 1.50 -RUR C4D C3D CAD 125.377 3.00 -RUR CHA C4D C3D 128.506 3.00 -RUR CHA C4D ND 122.751 3.00 -RUR C3D C4D ND 108.743 1.50 -RUR C2D CMD HMD 109.572 1.50 -RUR C2D CMD HMDA 109.572 1.50 -RUR C2D CMD HMDB 109.572 1.50 -RUR HMD CMD HMDA 109.322 1.87 -RUR HMD CMD HMDB 109.322 1.87 -RUR HMDA CMD HMDB 109.322 1.87 -RUR C3D CAD CBD 113.932 3.00 -RUR C3D CAD HAD 109.001 1.50 -RUR C3D CAD HADA 109.001 1.50 -RUR CBD CAD HAD 108.631 1.50 -RUR CBD CAD HADA 108.631 1.50 -RUR HAD CAD HADA 107.419 2.31 -RUR CAD CBD CGD 114.716 3.00 -RUR CAD CBD HBD 108.790 1.50 -RUR CAD CBD HBDA 108.790 1.50 -RUR CGD CBD HBD 108.586 1.50 -RUR CGD CBD HBDA 108.586 1.50 -RUR HBD CBD HBDA 107.505 1.50 -RUR CBD CGD O1D 117.968 3.00 -RUR CBD CGD O2D 117.968 3.00 -RUR O1D CGD O2D 124.063 1.82 -RUR C1A NA C4A 105.249 3.00 -RUR C1B NB C4B 105.249 3.00 -RUR C1C NC C4C 105.249 3.00 -RUR C1D ND C4D 105.249 3.00 -RUR NA RU NB 90.0 5.0 -RUR NA RU NC 180.0 5.0 -RUR NA RU ND 90.0 5.0 -RUR NB RU NC 90.0 5.0 -RUR NB RU ND 180.0 5.0 -RUR NC RU ND 90.0 5.0 +RUR RU ND C1D 127.3755 5.0 +RUR RU ND C4D 127.3755 5.0 +RUR RU NC C1C 127.3755 5.0 +RUR RU NC C4C 127.3755 5.0 +RUR RU NA C1A 127.3755 5.0 +RUR RU NA C4A 127.3755 5.0 +RUR RU NB C1B 127.3755 5.0 +RUR RU NB C4B 127.3755 5.0 +RUR C1A CHA C4D 124.237 3.00 +RUR C1A CHA HHA 117.882 3.00 +RUR C4D CHA HHA 117.882 3.00 +RUR C4A CHB C1B 124.237 3.00 +RUR C4A CHB HHB 117.882 3.00 +RUR C1B CHB HHB 117.882 3.00 +RUR C4B CHC C1C 124.237 3.00 +RUR C4B CHC HHC 117.882 3.00 +RUR C1C CHC HHC 117.882 3.00 +RUR C4C CHD C1D 124.237 3.00 +RUR C4C CHD HHD 117.882 3.00 +RUR C1D CHD HHD 117.882 3.00 +RUR CHA C1A C2A 128.506 3.00 +RUR CHA C1A NA 122.751 3.00 +RUR C2A C1A NA 108.743 1.50 +RUR C1A C2A C3A 108.632 3.00 +RUR C1A C2A CAA 125.377 3.00 +RUR C3A C2A CAA 125.990 1.50 +RUR C2A C3A C4A 108.632 3.00 +RUR C2A C3A CMA 124.744 3.00 +RUR C4A C3A CMA 126.624 1.50 +RUR CHB C4A C3A 128.506 3.00 +RUR CHB C4A NA 122.751 3.00 +RUR C3A C4A NA 108.743 1.50 +RUR C3A CMA HMA 109.572 1.50 +RUR C3A CMA HMAA 109.572 1.50 +RUR C3A CMA HMAB 109.572 1.50 +RUR HMA CMA HMAA 109.322 1.87 +RUR HMA CMA HMAB 109.322 1.87 +RUR HMAA CMA HMAB 109.322 1.87 +RUR C2A CAA CBA 113.932 3.00 +RUR C2A CAA HAA 109.001 1.50 +RUR C2A CAA HAAA 109.001 1.50 +RUR CBA CAA HAA 108.631 1.50 +RUR CBA CAA HAAA 108.631 1.50 +RUR HAA CAA HAAA 107.419 2.31 +RUR CAA CBA CGA 114.716 3.00 +RUR CAA CBA HBA 108.790 1.50 +RUR CAA CBA HBAA 108.790 1.50 +RUR CGA CBA HBA 108.586 1.50 +RUR CGA CBA HBAA 108.586 1.50 +RUR HBA CBA HBAA 107.505 1.50 +RUR CBA CGA O1A 117.968 3.00 +RUR CBA CGA O2A 117.968 3.00 +RUR O1A CGA O2A 124.063 1.82 +RUR CHB C1B C2B 128.506 3.00 +RUR CHB C1B NB 122.751 3.00 +RUR C2B C1B NB 108.743 1.50 +RUR C1B C2B C3B 108.632 3.00 +RUR C1B C2B CMB 126.624 1.50 +RUR C3B C2B CMB 124.744 3.00 +RUR C2B C3B C4B 108.632 3.00 +RUR C2B C3B CAB 125.891 1.50 +RUR C4B C3B CAB 125.476 3.00 +RUR CHC C4B C3B 128.506 3.00 +RUR CHC C4B NB 122.751 3.00 +RUR C3B C4B NB 108.743 1.50 +RUR C2B CMB HMB 109.572 1.50 +RUR C2B CMB HMBA 109.572 1.50 +RUR C2B CMB HMBB 109.572 1.50 +RUR HMB CMB HMBA 109.322 1.87 +RUR HMB CMB HMBB 109.322 1.87 +RUR HMBA CMB HMBB 109.322 1.87 +RUR C3B CAB CBB 112.705 1.50 +RUR C3B CAB HAB 109.068 1.50 +RUR C3B CAB H33 109.068 1.50 +RUR CBB CAB HAB 108.996 1.50 +RUR CBB CAB H33 108.996 1.50 +RUR HAB CAB H33 107.849 1.50 +RUR CAB CBB HBB 109.532 1.50 +RUR CAB CBB HBBA 109.532 1.50 +RUR CAB CBB H34 109.532 1.50 +RUR HBB CBB HBBA 109.323 2.47 +RUR HBB CBB H34 109.323 2.47 +RUR HBBA CBB H34 109.323 2.47 +RUR CHC C1C C2C 128.506 3.00 +RUR CHC C1C NC 122.751 3.00 +RUR C2C C1C NC 108.743 1.50 +RUR C1C C2C C3C 108.632 3.00 +RUR C1C C2C CMC 126.624 1.50 +RUR C3C C2C CMC 124.744 3.00 +RUR C2C C3C C4C 108.632 3.00 +RUR C2C C3C CAC 125.891 1.50 +RUR C4C C3C CAC 125.476 3.00 +RUR CHD C4C C3C 128.506 3.00 +RUR CHD C4C NC 122.751 3.00 +RUR C3C C4C NC 108.743 1.50 +RUR C2C CMC HMC 109.572 1.50 +RUR C2C CMC HMCA 109.572 1.50 +RUR C2C CMC HMCB 109.572 1.50 +RUR HMC CMC HMCA 109.322 1.87 +RUR HMC CMC HMCB 109.322 1.87 +RUR HMCA CMC HMCB 109.322 1.87 +RUR C3C CAC CBC 112.705 1.50 +RUR C3C CAC HAC 109.068 1.50 +RUR C3C CAC H35 109.068 1.50 +RUR CBC CAC HAC 108.996 1.50 +RUR CBC CAC H35 108.996 1.50 +RUR HAC CAC H35 107.849 1.50 +RUR CAC CBC HBC 109.532 1.50 +RUR CAC CBC HBCA 109.532 1.50 +RUR CAC CBC H36 109.532 1.50 +RUR HBC CBC HBCA 109.323 2.47 +RUR HBC CBC H36 109.323 2.47 +RUR HBCA CBC H36 109.323 2.47 +RUR CHD C1D C2D 128.506 3.00 +RUR CHD C1D ND 122.751 3.00 +RUR C2D C1D ND 108.743 1.50 +RUR C1D C2D C3D 108.632 3.00 +RUR C1D C2D CMD 126.624 1.50 +RUR C3D C2D CMD 124.744 3.00 +RUR C2D C3D C4D 108.632 3.00 +RUR C2D C3D CAD 125.990 1.50 +RUR C4D C3D CAD 125.377 3.00 +RUR CHA C4D C3D 128.506 3.00 +RUR CHA C4D ND 122.751 3.00 +RUR C3D C4D ND 108.743 1.50 +RUR C2D CMD HMD 109.572 1.50 +RUR C2D CMD HMDA 109.572 1.50 +RUR C2D CMD HMDB 109.572 1.50 +RUR HMD CMD HMDA 109.322 1.87 +RUR HMD CMD HMDB 109.322 1.87 +RUR HMDA CMD HMDB 109.322 1.87 +RUR C3D CAD CBD 113.932 3.00 +RUR C3D CAD HAD 109.001 1.50 +RUR C3D CAD HADA 109.001 1.50 +RUR CBD CAD HAD 108.631 1.50 +RUR CBD CAD HADA 108.631 1.50 +RUR HAD CAD HADA 107.419 2.31 +RUR CAD CBD CGD 114.716 3.00 +RUR CAD CBD HBD 108.790 1.50 +RUR CAD CBD HBDA 108.790 1.50 +RUR CGD CBD HBD 108.586 1.50 +RUR CGD CBD HBDA 108.586 1.50 +RUR HBD CBD HBDA 107.505 1.50 +RUR CBD CGD O1D 117.968 3.00 +RUR CBD CGD O2D 117.968 3.00 +RUR O1D CGD O2D 124.063 1.82 +RUR C1A NA C4A 105.249 3.00 +RUR C1B NB C4B 105.249 3.00 +RUR C1C NC C4C 105.249 3.00 +RUR C1D ND C4D 105.249 3.00 +RUR NA RU NB 90.0 5.0 +RUR NA RU NC 180.0 5.0 +RUR NA RU ND 90.0 5.0 +RUR NB RU NC 90.0 5.0 +RUR NB RU ND 180.0 5.0 +RUR NC RU ND 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -533,74 +540,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUR sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -RUR sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -RUR sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -RUR sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -RUR sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -RUR const_15 NB C1B C2B C3B 0.000 0.0 1 -RUR const_18 CHB C1B C2B CMB 0.000 0.0 1 -RUR const_91 C2B C1B NB C4B 0.000 0.0 1 -RUR const_19 C1B C2B C3B C4B 0.000 0.0 1 -RUR const_22 CMB C2B C3B CAB 0.000 0.0 1 -RUR sp2_sp3_19 C1B C2B CMB HMB 150.000 20.0 6 -RUR const_23 C2B C3B C4B NB 0.000 0.0 1 -RUR const_26 CAB C3B C4B CHC 0.000 0.0 1 -RUR sp2_sp3_26 C2B C3B CAB CBB -90.000 20.0 6 -RUR const_27 C3B C4B NB C1B 0.000 0.0 1 -RUR sp3_sp3_10 C3B CAB CBB HBB 180.000 10.0 3 -RUR sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -RUR sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -RUR sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -RUR sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -RUR const_29 NC C1C C2C C3C 0.000 0.0 1 -RUR const_32 CHC C1C C2C CMC 0.000 0.0 1 -RUR const_93 C2C C1C NC C4C 0.000 0.0 1 -RUR const_33 C1C C2C C3C C4C 0.000 0.0 1 -RUR const_36 CMC C2C C3C CAC 0.000 0.0 1 -RUR sp2_sp3_31 C1C C2C CMC HMC 150.000 20.0 6 -RUR const_37 C2C C3C C4C NC 0.000 0.0 1 -RUR const_40 CAC C3C C4C CHD 0.000 0.0 1 -RUR sp2_sp3_38 C2C C3C CAC CBC -90.000 20.0 6 -RUR const_41 C3C C4C NC C1C 0.000 0.0 1 -RUR sp3_sp3_19 C3C CAC CBC HBC 180.000 10.0 3 -RUR const_43 ND C1D C2D C3D 0.000 0.0 1 -RUR const_46 CHD C1D C2D CMD 0.000 0.0 1 -RUR const_95 C2D C1D ND C4D 0.000 0.0 1 -RUR const_47 C1D C2D C3D C4D 0.000 0.0 1 -RUR const_50 CMD C2D C3D CAD 0.000 0.0 1 -RUR sp2_sp3_43 C1D C2D CMD HMD 150.000 20.0 6 -RUR sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -RUR sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -RUR sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -RUR sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -RUR const_51 C2D C3D C4D ND 0.000 0.0 1 -RUR const_54 CAD C3D C4D CHA 0.000 0.0 1 -RUR sp2_sp3_50 C2D C3D CAD CBD -90.000 20.0 6 -RUR const_55 C3D C4D ND C1D 0.000 0.0 1 -RUR sp3_sp3_28 C3D CAD CBD CGD 180.000 10.0 3 -RUR sp2_sp3_56 O1D CGD CBD CAD 120.000 20.0 6 -RUR sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -RUR sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -RUR sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -RUR sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -RUR const_89 C2A C1A NA C4A 0.000 0.0 1 -RUR const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -RUR const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -RUR const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -RUR const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -RUR sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -RUR const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -RUR const_12 CMA C3A C4A CHB 0.000 0.0 1 -RUR sp2_sp3_7 C2A C3A CMA HMA 150.000 20.0 6 -RUR const_13 C3A C4A NA C1A 0.000 0.0 1 -RUR sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +RUR sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +RUR sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +RUR sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +RUR const_0 CHB C1B C2B CMB 0.000 0.0 1 +RUR const_1 CHB C1B NB C4B 180.000 0.0 1 +RUR const_2 CMB C2B C3B CAB 0.000 0.0 1 +RUR sp2_sp3_2 C1B C2B CMB HMB 150.000 20.0 6 +RUR const_3 CAB C3B C4B CHC 0.000 0.0 1 +RUR sp2_sp3_3 C2B C3B CAB CBB -90.000 20.0 6 +RUR const_4 CHC C4B NB C1B 180.000 0.0 1 +RUR sp3_sp3_1 C3B CAB CBB HBB 180.000 10.0 3 +RUR sp2_sp2_3 C2B C1B CHB C4A 180.000 5.0 2 +RUR sp2_sp2_4 C3A C4A CHB C1B 180.000 5.0 2 +RUR const_5 CHC C1C C2C CMC 0.000 0.0 1 +RUR const_6 CHC C1C NC C4C 180.000 0.0 1 +RUR const_7 CMC C2C C3C CAC 0.000 0.0 1 +RUR sp2_sp3_4 C1C C2C CMC HMC 150.000 20.0 6 +RUR const_8 CAC C3C C4C CHD 0.000 0.0 1 +RUR sp2_sp3_5 C2C C3C CAC CBC -90.000 20.0 6 +RUR const_9 CHD C4C NC C1C 180.000 0.0 1 +RUR sp3_sp3_2 C3C CAC CBC HBC 180.000 10.0 3 +RUR const_10 CHD C1D C2D CMD 0.000 0.0 1 +RUR const_11 CHD C1D ND C4D 180.000 0.0 1 +RUR const_12 CMD C2D C3D CAD 0.000 0.0 1 +RUR sp2_sp3_6 C1D C2D CMD HMD 150.000 20.0 6 +RUR sp2_sp2_5 C3B C4B CHC C1C 180.000 5.0 2 +RUR sp2_sp2_6 C2C C1C CHC C4B 180.000 5.0 2 +RUR const_13 CAD C3D C4D CHA 0.000 0.0 1 +RUR sp2_sp3_7 C2D C3D CAD CBD -90.000 20.0 6 +RUR const_14 CHA C4D ND C1D 180.000 0.0 1 +RUR sp3_sp3_3 C3D CAD CBD CGD 180.000 10.0 3 +RUR sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +RUR sp2_sp2_7 C3C C4C CHD C1D 180.000 5.0 2 +RUR sp2_sp2_8 C2D C1D CHD C4C 180.000 5.0 2 +RUR const_15 CHA C1A NA C4A 180.000 0.0 1 +RUR const_16 CHA C1A C2A CAA 0.000 0.0 1 +RUR const_17 CAA C2A C3A CMA 0.000 0.0 1 +RUR sp2_sp3_9 C1A C2A CAA CBA -90.000 20.0 6 +RUR const_18 CMA C3A C4A CHB 0.000 0.0 1 +RUR sp2_sp3_10 C2A C3A CMA HMA 150.000 20.0 6 +RUR const_19 CHB C4A NA C1A 180.000 0.0 1 +RUR sp3_sp3_4 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RUR plan-11 RU 0.060 +RUR plan-11 ND 0.060 +RUR plan-11 C1D 0.060 +RUR plan-11 C4D 0.060 +RUR plan-12 RU 0.060 +RUR plan-12 NC 0.060 +RUR plan-12 C1C 0.060 +RUR plan-12 C4C 0.060 +RUR plan-13 RU 0.060 +RUR plan-13 NA 0.060 +RUR plan-13 C1A 0.060 +RUR plan-13 C4A 0.060 +RUR plan-14 RU 0.060 +RUR plan-14 NB 0.060 +RUR plan-14 C1B 0.060 +RUR plan-14 C4B 0.060 RUR plan-1 C1B 0.020 RUR plan-1 C2B 0.020 RUR plan-1 C3B 0.020 @@ -693,14 +696,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RUR acedrg 289 "dictionary generator" -RUR acedrg_database 12 "data source" -RUR rdkit 2019.09.1 "Chemoinformatics tool" -RUR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RUR servalcat 0.4.62 'optimization tool' +RUR acedrg 311 'dictionary generator' +RUR 'acedrg_database' 12 'data source' +RUR rdkit 2019.09.1 'Chemoinformatics tool' +RUR servalcat 0.4.93 'optimization tool' +RUR metalCoord 0.1.63 'metal coordination analysis' diff --git a/r/RUX.cif b/r/RUX.cif index 5163ffb3f9..3aef4cd751 100644 --- a/r/RUX.cif +++ b/r/RUX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level RUX RUX . NON-POLYMER 62 38 . data_comp_RUX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,69 +20,69 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -RUX RU RU RU RU 3.00 32.353 -46.815 13.121 -RUX N2 N2 N NH2 0 25.843 -44.491 12.151 -RUX C3 C3 C CR6 0 26.504 -45.597 11.757 -RUX N N N NRD6 0 25.857 -46.379 10.879 -RUX C2 C2 C CR66 0 27.822 -45.957 12.222 -RUX C7 C7 C CR16 0 28.601 -45.215 13.142 -RUX C6 C6 C CR6 0 29.863 -45.662 13.533 -RUX C5 C5 C CR6 -1 30.402 -46.836 12.995 -RUX C4 C4 C CR16 0 29.643 -47.592 12.096 -RUX C1 C1 C CR66 0 28.357 -47.158 11.695 -RUX N1 N1 N NRD6 0 27.646 -47.934 10.786 -RUX C C C CR6 0 26.434 -47.499 10.429 -RUX C8 C8 C CR6 0 30.696 -44.891 14.500 -RUX C12 C12 C CR16 0 30.174 -44.157 15.565 -RUX C11 C11 C CR16 0 31.035 -43.494 16.416 -RUX C10 C10 C CR16 0 32.387 -43.592 16.211 -RUX C9 C9 C CR16 0 32.834 -44.350 15.156 -RUX N3 N3 N NRD6 0 32.023 -45.009 14.316 -RUX O11 O11 O O 1 31.537 -48.387 15.919 -RUX C13 C13 C C -1 31.887 -47.713 14.727 -RUX C14 C14 C CH3 0 25.670 -48.335 9.453 -RUX O O O O 0 35.188 -48.279 14.950 -RUX C15 C15 C C 0 35.089 -47.248 14.313 -RUX C16 C16 C CR5 -1 34.197 -47.127 13.163 -RUX C17 C17 C CR15 0 33.873 -45.954 12.461 -RUX C18 C18 C CR15 0 33.504 -48.192 12.570 -RUX C19 C19 C CR15 0 32.748 -47.685 11.494 -RUX C20 C20 C CR15 0 32.972 -46.290 11.427 -RUX O1 O1 O O 0 35.812 -46.131 14.623 -RUX C21 C21 C CR6 0 36.799 -46.189 15.611 -RUX C22 C22 C CR6 0 38.118 -46.541 15.272 -RUX O2 O2 O O 0 38.333 -46.796 13.945 -RUX C23 C23 C CH3 0 38.504 -48.154 13.533 -RUX C24 C24 C CR16 0 39.098 -46.580 16.267 -RUX C25 C25 C CR16 0 38.764 -46.294 17.578 -RUX C26 C26 C CR16 0 37.470 -45.949 17.926 -RUX C27 C27 C CR6 0 36.473 -45.904 16.950 -RUX O3 O3 O O 0 35.166 -45.568 17.174 -RUX C28 C28 C CH3 0 34.319 -46.522 17.819 -RUX H1 H1 H H 0 25.043 -44.319 11.837 -RUX H2 H2 H H 0 26.195 -43.933 12.719 -RUX H3 H3 H H 0 28.254 -44.415 13.501 -RUX H4 H4 H H 0 29.988 -48.392 11.738 -RUX H5 H5 H H 0 29.242 -44.096 15.692 -RUX H6 H6 H H 0 30.695 -42.981 17.131 -RUX H7 H7 H H 0 32.996 -43.151 16.780 -RUX H8 H8 H H 0 33.764 -44.418 15.014 -RUX H12 H12 H H 0 26.287 -48.778 8.851 -RUX H13 H13 H H 0 25.071 -47.771 8.940 -RUX H14 H14 H H 0 25.154 -49.001 9.932 -RUX H15 H15 H H 0 34.203 -45.092 12.653 -RUX H16 H16 H H 0 33.547 -49.093 12.846 -RUX H17 H17 H H 0 32.200 -48.188 10.918 -RUX H18 H18 H H 0 32.599 -45.696 10.799 -RUX H19 H19 H H 0 39.277 -48.533 13.982 -RUX H20 H20 H H 0 38.640 -48.185 12.573 -RUX H21 H21 H H 0 37.711 -48.664 13.766 -RUX H22 H22 H H 0 39.983 -46.815 16.044 -RUX H23 H23 H H 0 39.431 -46.330 18.246 -RUX H24 H24 H H 0 37.256 -45.758 18.824 -RUX H25 H25 H H 0 34.295 -47.340 17.297 -RUX H26 H26 H H 0 33.422 -46.158 17.893 -RUX H27 H27 H H 0 34.665 -46.714 18.706 +RUX RU RU RU RU 3.00 32.407 -46.340 12.999 +RUX N2 N2 N NH2 0 25.392 -45.333 12.632 +RUX C3 C3 C CR6 0 26.276 -46.126 11.997 +RUX N N N NRD6 0 25.766 -46.904 11.028 +RUX C2 C2 C CR66 0 27.686 -46.170 12.302 +RUX C7 C7 C CR16 0 28.336 -45.399 13.296 +RUX C6 C6 C CR6 0 29.713 -45.519 13.507 +RUX C5 C5 C CR6 -1 30.474 -46.401 12.730 +RUX C4 C4 C CR16 0 29.849 -47.181 11.752 +RUX C1 C1 C CR66 0 28.458 -47.067 11.524 +RUX N1 N1 N NRD6 0 27.882 -47.852 10.532 +RUX C C C CR6 0 26.567 -47.725 10.339 +RUX C8 C8 C CR6 0 30.446 -44.738 14.547 +RUX C12 C12 C CR16 0 29.881 -43.784 15.396 +RUX C11 C11 C CR16 0 30.683 -43.143 16.318 +RUX C10 C10 C CR16 0 32.015 -43.460 16.387 +RUX C9 C9 C CR16 0 32.504 -44.416 15.529 +RUX N3 N3 N NRD6 1 31.753 -45.048 14.617 +RUX O11 O11 O O 1 31.537 -48.502 15.062 +RUX C13 C13 C C -1 31.878 -47.655 14.253 +RUX C14 C14 C CH3 0 25.949 -48.571 9.272 +RUX O O O O 0 35.345 -48.182 14.385 +RUX C15 C15 C C 0 35.117 -47.005 14.180 +RUX C16 C16 C CR5 -1 34.267 -46.570 13.075 +RUX C17 C17 C CR15 0 33.914 -45.254 12.734 +RUX C18 C18 C CR15 0 33.669 -47.433 12.144 +RUX C19 C19 C CR15 0 32.939 -46.654 11.221 +RUX C20 C20 C CR15 0 33.086 -45.297 11.590 +RUX O1 O1 O O 0 35.675 -46.004 14.928 +RUX C21 C21 C CR6 0 36.849 -46.151 15.700 +RUX C22 C22 C CR6 0 38.001 -46.935 15.372 +RUX O2 O2 O O 0 37.981 -47.479 14.108 +RUX C23 C23 C CH3 0 39.007 -48.363 13.638 +RUX C24 C24 C CR16 0 39.068 -46.976 16.285 +RUX C25 C25 C CR16 0 38.965 -46.343 17.507 +RUX C26 C26 C CR16 0 37.837 -45.629 17.856 +RUX C27 C27 C CR6 0 36.756 -45.538 16.965 +RUX O3 O3 O O 0 35.568 -44.872 17.153 +RUX C28 C28 C CH3 0 35.252 -44.217 18.388 +RUX H1 H1 H H 0 24.545 -45.344 12.406 +RUX H2 H2 H H 0 25.643 -44.799 13.272 +RUX H3 H3 H H 0 27.828 -44.803 13.816 +RUX H4 H4 H H 0 30.351 -47.781 11.228 +RUX H5 H5 H H 0 28.967 -43.572 15.341 +RUX H6 H6 H H 0 30.316 -42.493 16.896 +RUX H7 H7 H H 0 32.582 -43.035 17.008 +RUX H8 H8 H H 0 33.421 -44.631 15.570 +RUX H12 H12 H H 0 26.592 -48.721 8.563 +RUX H13 H13 H H 0 25.171 -48.119 8.909 +RUX H14 H14 H H 0 25.680 -49.422 9.649 +RUX H15 H15 H H 0 34.189 -44.478 13.191 +RUX H16 H16 H H 0 33.749 -48.372 12.140 +RUX H17 H17 H H 0 32.445 -46.980 10.490 +RUX H18 H18 H H 0 32.709 -44.557 11.148 +RUX H19 H19 H H 0 39.851 -47.885 13.589 +RUX H20 H20 H H 0 38.769 -48.691 12.756 +RUX H21 H21 H H 0 39.094 -49.115 14.248 +RUX H22 H22 H H 0 39.852 -47.454 16.079 +RUX H23 H23 H H 0 39.684 -46.397 18.117 +RUX H24 H24 H H 0 37.798 -45.208 18.697 +RUX H25 H25 H H 0 35.286 -44.860 19.116 +RUX H26 H26 H H 0 34.359 -43.841 18.334 +RUX H27 H27 H H 0 35.891 -43.505 18.552 loop_ _chem_comp_tree.comp_id @@ -240,14 +239,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -RUX C5 RU SING n 1.89 0.03 1.89 0.03 -RUX N3 RU SING n 2.1 0.06 2.1 0.06 -RUX C13 RU SING n 1.89 0.03 1.89 0.03 -RUX RU C16 SING n 1.89 0.03 1.89 0.03 -RUX RU C17 SING n 1.89 0.03 1.89 0.03 -RUX RU C18 SING n 1.89 0.03 1.89 0.03 -RUX RU C19 SING n 1.89 0.03 1.89 0.03 -RUX RU C20 SING n 1.89 0.03 1.89 0.03 +RUX C5 RU SINGLE n 1.89 0.03 1.89 0.03 +RUX N3 RU SINGLE n 2.1 0.06 2.1 0.06 +RUX C13 RU SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C16 SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C17 SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C18 SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C19 SINGLE n 1.89 0.03 1.89 0.03 +RUX RU C20 SINGLE n 1.89 0.03 1.89 0.03 RUX N2 C3 SINGLE n 1.339 0.0137 1.339 0.0137 RUX C3 N DOUBLE y 1.340 0.0138 1.340 0.0138 RUX C3 C2 SINGLE y 1.439 0.0100 1.439 0.0100 @@ -268,7 +267,7 @@ RUX C12 C11 SINGLE y 1.380 0.0125 1.380 0.0125 RUX C11 C10 DOUBLE y 1.373 0.0140 1.373 0.0140 RUX C10 C9 SINGLE y 1.376 0.0147 1.376 0.0147 RUX C9 N3 DOUBLE y 1.341 0.0161 1.341 0.0161 -RUX O11 C13 TRIPLE n 1.414 0.0200 1.414 0.0200 +RUX O11 C13 TRIPLE n 1.220 0.0200 1.220 0.0200 RUX O C15 DOUBLE n 1.211 0.0167 1.211 0.0167 RUX C15 C16 SINGLE n 1.458 0.0100 1.458 0.0100 RUX C15 O1 SINGLE n 1.362 0.0100 1.362 0.0100 @@ -320,135 +319,139 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -RUX RU C13 O11 180.00 5.0 -RUX C3 N2 H1 120.200 1.50 -RUX C3 N2 H2 120.200 1.50 -RUX H1 N2 H2 119.599 3.00 -RUX N2 C3 N 116.871 2.23 -RUX N2 C3 C2 122.047 1.50 -RUX N C3 C2 121.082 1.50 -RUX C3 N C 118.382 2.37 -RUX C3 C2 C7 123.765 1.50 -RUX C3 C2 C1 116.814 1.50 -RUX C7 C2 C1 119.421 1.50 -RUX C2 C7 C6 120.243 2.71 -RUX C2 C7 H3 119.610 1.50 -RUX C6 C7 H3 120.146 1.50 -RUX C7 C6 C5 120.139 1.75 -RUX C7 C6 C8 119.794 1.50 -RUX C5 C6 C8 120.067 1.77 -RUX C6 C5 C4 120.139 3.00 -RUX C5 C4 C1 120.139 1.75 -RUX C5 C4 H4 120.374 1.50 -RUX C1 C4 H4 119.487 1.50 -RUX C2 C1 C4 119.918 3.00 -RUX C2 C1 N1 121.757 1.50 -RUX C4 C1 N1 118.325 3.00 -RUX C1 N1 C 117.135 1.50 -RUX N C N1 124.830 1.50 -RUX N C C14 117.965 1.50 -RUX N1 C C14 117.205 1.50 -RUX C6 C8 C12 121.708 1.50 -RUX C6 C8 N3 116.843 1.81 -RUX C12 C8 N3 121.448 1.50 -RUX C8 C12 C11 119.290 1.50 -RUX C8 C12 H5 120.202 1.50 -RUX C11 C12 H5 120.508 1.50 -RUX C12 C11 C10 119.268 1.50 -RUX C12 C11 H6 120.272 1.50 -RUX C10 C11 H6 120.459 1.50 -RUX C11 C10 C9 118.490 1.50 -RUX C11 C10 H7 120.818 1.50 -RUX C9 C10 H7 120.683 1.50 -RUX C10 C9 N3 123.660 1.50 -RUX C10 C9 H8 118.470 1.50 -RUX N3 C9 H8 117.868 1.86 -RUX C8 N3 C9 117.855 1.50 -RUX C C14 H12 109.492 1.50 -RUX C C14 H13 109.492 1.50 -RUX C C14 H14 109.492 1.50 -RUX H12 C14 H13 109.432 2.61 -RUX H12 C14 H14 109.432 2.61 -RUX H13 C14 H14 109.432 2.61 -RUX O C15 C16 122.841 1.86 -RUX O C15 O1 121.486 1.68 -RUX C16 C15 O1 115.673 3.00 -RUX C15 C16 C17 126.159 3.00 -RUX C15 C16 C18 126.159 3.00 -RUX C17 C16 C18 107.682 2.33 -RUX C16 C17 C20 108.153 1.50 -RUX C16 C17 H15 125.505 3.00 -RUX C20 C17 H15 126.343 2.30 -RUX C16 C18 C19 108.153 1.50 -RUX C16 C18 H16 125.505 3.00 -RUX C19 C18 H16 126.343 2.30 -RUX C18 C19 C20 108.006 1.50 -RUX C18 C19 H17 125.997 2.30 -RUX C20 C19 H17 125.997 2.30 -RUX C17 C20 C19 108.006 1.50 -RUX C17 C20 H18 125.997 2.30 -RUX C19 C20 H18 125.997 2.30 -RUX C15 O1 C21 117.863 1.68 -RUX O1 C21 C22 120.269 2.49 -RUX O1 C21 C27 120.269 2.49 -RUX C22 C21 C27 119.462 1.50 -RUX C21 C22 O2 115.345 1.50 -RUX C21 C22 C24 119.589 1.50 -RUX O2 C22 C24 125.074 1.50 -RUX C22 O2 C23 117.201 1.50 -RUX O2 C23 H19 109.437 1.50 -RUX O2 C23 H20 109.437 1.50 -RUX O2 C23 H21 109.437 1.50 -RUX H19 C23 H20 109.501 1.55 -RUX H19 C23 H21 109.501 1.55 -RUX H20 C23 H21 109.501 1.55 -RUX C22 C24 C25 120.034 1.50 -RUX C22 C24 H22 119.817 1.50 -RUX C25 C24 H22 120.149 1.50 -RUX C24 C25 C26 121.292 1.50 -RUX C24 C25 H23 119.354 1.50 -RUX C26 C25 H23 119.354 1.50 -RUX C25 C26 C27 120.034 1.50 -RUX C25 C26 H24 120.149 1.50 -RUX C27 C26 H24 119.817 1.50 -RUX C21 C27 C26 119.580 1.50 -RUX C21 C27 O3 115.354 1.50 -RUX C26 C27 O3 125.074 1.50 -RUX C27 O3 C28 117.201 1.50 -RUX O3 C28 H25 109.437 1.50 -RUX O3 C28 H26 109.437 1.50 -RUX O3 C28 H27 109.437 1.50 -RUX H25 C28 H26 109.501 1.55 -RUX H25 C28 H27 109.501 1.55 -RUX H26 C28 H27 109.501 1.55 -RUX C5 RU C17 138.591 5.0 -RUX C5 RU C18 123.523 5.0 -RUX C5 RU C19 92.478 5.0 -RUX C5 RU C20 99.522 5.0 -RUX C5 RU N3 75.522 5.0 -RUX C5 RU C13 75.521 5.0 -RUX C5 RU C16 171.521 5.0 -RUX C17 RU C18 84.52 5.0 -RUX C17 RU C19 84.52 5.0 -RUX C17 RU C20 49.119 5.0 -RUX C17 RU N3 90.0 5.0 -RUX C17 RU C13 138.591 5.0 -RUX C17 RU C16 49.119 5.0 -RUX C18 RU C19 49.119 5.0 -RUX C18 RU C20 84.521 5.0 -RUX C18 RU N3 154.756 5.0 -RUX C18 RU C13 92.478 5.0 -RUX C18 RU C16 49.116 5.0 -RUX C19 RU C20 49.116 5.0 -RUX C19 RU N3 154.756 5.0 -RUX C19 RU C13 123.523 5.0 -RUX C19 RU C16 84.521 5.0 -RUX C20 RU N3 110.212 5.0 -RUX C20 RU C13 171.521 5.0 -RUX C20 RU C16 84.523 5.0 -RUX N3 RU C13 75.522 5.0 -RUX N3 RU C16 110.212 5.0 -RUX C13 RU C16 99.522 5.0 +RUX RU C5 C6 119.9305 5.0 +RUX RU C5 C4 119.9305 5.0 +RUX RU N3 C8 121.0725 5.0 +RUX RU N3 C9 121.0725 5.0 +RUX RU C13 O11 180.00 5.0 +RUX C3 N2 H1 120.200 1.50 +RUX C3 N2 H2 120.200 1.50 +RUX H1 N2 H2 119.599 3.00 +RUX N2 C3 N 116.871 2.23 +RUX N2 C3 C2 122.047 1.50 +RUX N C3 C2 121.082 1.50 +RUX C3 N C 118.382 2.37 +RUX C3 C2 C7 123.765 1.50 +RUX C3 C2 C1 116.814 1.50 +RUX C7 C2 C1 119.421 1.50 +RUX C2 C7 C6 120.243 2.71 +RUX C2 C7 H3 119.610 1.50 +RUX C6 C7 H3 120.146 1.50 +RUX C7 C6 C5 120.139 1.75 +RUX C7 C6 C8 119.794 1.50 +RUX C5 C6 C8 120.067 1.77 +RUX C6 C5 C4 120.139 3.00 +RUX C5 C4 C1 120.139 1.75 +RUX C5 C4 H4 120.374 1.50 +RUX C1 C4 H4 119.487 1.50 +RUX C2 C1 C4 119.918 3.00 +RUX C2 C1 N1 121.757 1.50 +RUX C4 C1 N1 118.325 3.00 +RUX C1 N1 C 117.135 1.50 +RUX N C N1 124.830 1.50 +RUX N C C14 117.965 1.50 +RUX N1 C C14 117.205 1.50 +RUX C6 C8 C12 121.708 1.50 +RUX C6 C8 N3 116.843 1.81 +RUX C12 C8 N3 121.448 1.50 +RUX C8 C12 C11 119.290 1.50 +RUX C8 C12 H5 120.202 1.50 +RUX C11 C12 H5 120.508 1.50 +RUX C12 C11 C10 119.268 1.50 +RUX C12 C11 H6 120.272 1.50 +RUX C10 C11 H6 120.459 1.50 +RUX C11 C10 C9 118.490 1.50 +RUX C11 C10 H7 120.818 1.50 +RUX C9 C10 H7 120.683 1.50 +RUX C10 C9 N3 123.660 1.50 +RUX C10 C9 H8 118.470 1.50 +RUX N3 C9 H8 117.868 1.86 +RUX C8 N3 C9 117.855 1.50 +RUX C C14 H12 109.492 1.50 +RUX C C14 H13 109.492 1.50 +RUX C C14 H14 109.492 1.50 +RUX H12 C14 H13 109.432 2.61 +RUX H12 C14 H14 109.432 2.61 +RUX H13 C14 H14 109.432 2.61 +RUX O C15 C16 122.841 1.86 +RUX O C15 O1 121.486 1.68 +RUX C16 C15 O1 115.673 3.00 +RUX C15 C16 C17 126.159 3.00 +RUX C15 C16 C18 126.159 3.00 +RUX C17 C16 C18 107.682 2.33 +RUX C16 C17 C20 108.153 1.50 +RUX C16 C17 H15 125.505 3.00 +RUX C20 C17 H15 126.343 2.30 +RUX C16 C18 C19 108.153 1.50 +RUX C16 C18 H16 125.505 3.00 +RUX C19 C18 H16 126.343 2.30 +RUX C18 C19 C20 108.006 1.50 +RUX C18 C19 H17 125.997 2.30 +RUX C20 C19 H17 125.997 2.30 +RUX C17 C20 C19 108.006 1.50 +RUX C17 C20 H18 125.997 2.30 +RUX C19 C20 H18 125.997 2.30 +RUX C15 O1 C21 117.863 1.68 +RUX O1 C21 C22 120.269 2.49 +RUX O1 C21 C27 120.269 2.49 +RUX C22 C21 C27 119.462 1.50 +RUX C21 C22 O2 115.345 1.50 +RUX C21 C22 C24 119.589 1.50 +RUX O2 C22 C24 125.074 1.50 +RUX C22 O2 C23 117.201 1.50 +RUX O2 C23 H19 109.437 1.50 +RUX O2 C23 H20 109.437 1.50 +RUX O2 C23 H21 109.437 1.50 +RUX H19 C23 H20 109.501 1.55 +RUX H19 C23 H21 109.501 1.55 +RUX H20 C23 H21 109.501 1.55 +RUX C22 C24 C25 120.034 1.50 +RUX C22 C24 H22 119.817 1.50 +RUX C25 C24 H22 120.149 1.50 +RUX C24 C25 C26 121.292 1.50 +RUX C24 C25 H23 119.354 1.50 +RUX C26 C25 H23 119.354 1.50 +RUX C25 C26 C27 120.034 1.50 +RUX C25 C26 H24 120.149 1.50 +RUX C27 C26 H24 119.817 1.50 +RUX C21 C27 C26 119.580 1.50 +RUX C21 C27 O3 115.354 1.50 +RUX C26 C27 O3 125.074 1.50 +RUX C27 O3 C28 117.201 1.50 +RUX O3 C28 H25 109.437 1.50 +RUX O3 C28 H26 109.437 1.50 +RUX O3 C28 H27 109.437 1.50 +RUX H25 C28 H26 109.501 1.55 +RUX H25 C28 H27 109.501 1.55 +RUX H26 C28 H27 109.501 1.55 +RUX C5 RU C17 138.59 5.0 +RUX C5 RU C18 123.52 5.0 +RUX C5 RU C19 92.48 5.0 +RUX C5 RU C20 99.52 5.0 +RUX C5 RU N3 75.52 5.0 +RUX C5 RU C13 75.52 5.0 +RUX C5 RU C16 171.52 5.0 +RUX C17 RU C18 84.52 5.0 +RUX C17 RU C19 84.52 5.0 +RUX C17 RU C20 49.12 5.0 +RUX C17 RU N3 90.0 5.0 +RUX C17 RU C13 138.59 5.0 +RUX C17 RU C16 49.12 5.0 +RUX C18 RU C19 49.12 5.0 +RUX C18 RU C20 84.52 5.0 +RUX C18 RU N3 154.76 5.0 +RUX C18 RU C13 92.48 5.0 +RUX C18 RU C16 49.12 5.0 +RUX C19 RU C20 49.12 5.0 +RUX C19 RU N3 154.76 5.0 +RUX C19 RU C13 123.52 5.0 +RUX C19 RU C16 84.52 5.0 +RUX C20 RU N3 110.21 5.0 +RUX C20 RU C13 171.52 5.0 +RUX C20 RU C16 84.52 5.0 +RUX N3 RU C13 75.52 5.0 +RUX N3 RU C16 110.21 5.0 +RUX C13 RU C16 99.52 5.0 loop_ _chem_comp_tor.comp_id @@ -460,73 +463,58 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -RUX sp2_sp2_83 C2 C3 N2 H1 180.000 5.0 2 -RUX sp2_sp2_86 N C3 N2 H2 180.000 5.0 2 -RUX sp2_sp3_1 N C C14 H12 150.000 20.0 6 -RUX const_sp2_sp2_1 C11 C12 C8 N3 0.000 0.0 1 -RUX const_sp2_sp2_4 H5 C12 C8 C6 0.000 0.0 1 -RUX const_95 C12 C8 N3 C9 0.000 0.0 1 -RUX const_sp2_sp2_5 C10 C11 C12 C8 0.000 0.0 1 -RUX const_sp2_sp2_8 H6 C11 C12 H5 0.000 0.0 1 -RUX const_sp2_sp2_9 C9 C10 C11 C12 0.000 0.0 1 -RUX const_12 H7 C10 C11 H6 0.000 0.0 1 -RUX const_13 C11 C10 C9 N3 0.000 0.0 1 -RUX const_16 H7 C10 C9 H8 0.000 0.0 1 -RUX const_17 C10 C9 N3 C8 0.000 0.0 1 -RUX const_35 C2 C3 N C 0.000 0.0 1 -RUX const_87 C1 C2 C3 N 0.000 0.0 1 -RUX const_90 C7 C2 C3 N2 0.000 0.0 1 -RUX sp2_sp2_97 O1 C15 C16 C17 180.000 5.0 2 -RUX sp2_sp2_100 O C15 C16 C18 180.000 5.0 2 -RUX sp2_sp2_101 O C15 O1 C21 180.000 5.0 2 -RUX const_19 C18 C16 C17 C20 0.000 0.0 1 -RUX const_22 C15 C16 C17 H15 0.000 0.0 1 -RUX const_103 C17 C16 C18 C19 0.000 0.0 1 -RUX const_106 C15 C16 C18 H16 0.000 0.0 1 -RUX const_23 C16 C17 C20 C19 0.000 0.0 1 -RUX const_26 H15 C17 C20 H18 0.000 0.0 1 -RUX const_31 C16 C18 C19 C20 0.000 0.0 1 -RUX const_34 H16 C18 C19 H17 0.000 0.0 1 -RUX const_27 C18 C19 C20 C17 0.000 0.0 1 -RUX const_30 H17 C19 C20 H18 0.000 0.0 1 -RUX sp2_sp2_107 C22 C21 O1 C15 180.000 5.0 2 -RUX const_63 C27 C21 C22 C24 0.000 0.0 1 -RUX const_66 O1 C21 C22 O2 0.000 0.0 1 -RUX const_109 C22 C21 C27 C26 0.000 0.0 1 -RUX const_112 O1 C21 C27 O3 0.000 0.0 1 -RUX sp2_sp2_113 C21 C22 O2 C23 180.000 5.0 2 -RUX const_67 C21 C22 C24 C25 0.000 0.0 1 -RUX const_70 O2 C22 C24 H22 0.000 0.0 1 -RUX const_37 N1 C N C3 0.000 0.0 1 -RUX sp3_sp3_2 H19 C23 O2 C22 -60.000 20.0 3 -RUX const_71 C22 C24 C25 C26 0.000 0.0 1 -RUX const_74 H22 C24 C25 H23 0.000 0.0 1 -RUX const_75 C24 C25 C26 C27 0.000 0.0 1 -RUX const_78 H23 C25 C26 H24 0.000 0.0 1 -RUX const_79 C25 C26 C27 C21 0.000 0.0 1 -RUX const_82 H24 C26 C27 O3 0.000 0.0 1 -RUX sp2_sp2_115 C21 C27 O3 C28 180.000 5.0 2 -RUX sp3_sp3_6 H25 C28 O3 C27 -60.000 20.0 3 -RUX const_47 C1 C2 C7 C6 0.000 0.0 1 -RUX const_50 C3 C2 C7 H3 0.000 0.0 1 -RUX const_43 C4 C1 C2 C7 0.000 0.0 1 -RUX const_46 N1 C1 C2 C3 0.000 0.0 1 -RUX const_51 C5 C6 C7 C2 0.000 0.0 1 -RUX const_54 C8 C6 C7 H3 0.000 0.0 1 -RUX sp2_sp2_91 C7 C6 C8 C12 180.000 5.0 2 -RUX sp2_sp2_94 C5 C6 C8 N3 180.000 5.0 2 -RUX const_55 C4 C5 C6 C7 0.000 0.0 1 -RUX const_57 C1 C4 C5 C6 0.000 0.0 1 -RUX const_59 C2 C1 C4 C5 0.000 0.0 1 -RUX const_62 N1 C1 C4 H4 0.000 0.0 1 -RUX const_41 C2 C1 N1 C 0.000 0.0 1 -RUX const_39 N C N1 C1 0.000 0.0 1 +RUX sp2_sp2_1 N C3 N2 H1 0.000 5.0 2 +RUX sp2_sp3_1 N C C14 H12 150.000 20.0 6 +RUX const_0 C11 C12 C8 C6 180.000 0.0 1 +RUX const_1 C6 C8 N3 C9 180.000 0.0 1 +RUX const_2 C10 C11 C12 C8 0.000 0.0 1 +RUX const_3 C9 C10 C11 C12 0.000 0.0 1 +RUX const_4 C11 C10 C9 N3 0.000 0.0 1 +RUX const_5 C10 C9 N3 C8 0.000 0.0 1 +RUX const_6 N2 C3 N C 180.000 0.0 1 +RUX const_7 C7 C2 C3 N2 0.000 0.0 1 +RUX sp2_sp2_2 O C15 C16 C17 0.000 5.0 2 +RUX sp2_sp2_3 O C15 O1 C21 180.000 5.0 2 +RUX const_8 C15 C16 C17 C20 180.000 0.0 1 +RUX const_9 C15 C16 C18 C19 180.000 0.0 1 +RUX const_10 C16 C17 C20 C19 0.000 0.0 1 +RUX const_11 C16 C18 C19 C20 0.000 0.0 1 +RUX const_12 C18 C19 C20 C17 0.000 0.0 1 +RUX sp2_sp2_4 C22 C21 O1 C15 180.000 5.0 2 +RUX const_13 O1 C21 C22 O2 0.000 0.0 1 +RUX const_14 O1 C21 C27 O3 0.000 0.0 1 +RUX sp2_sp2_5 C21 C22 O2 C23 180.000 5.0 2 +RUX const_15 O2 C22 C24 C25 180.000 0.0 1 +RUX const_16 C14 C N C3 180.000 0.0 1 +RUX sp2_sp3_2 H19 C23 O2 C22 -60.000 20.0 3 +RUX const_17 C22 C24 C25 C26 0.000 0.0 1 +RUX const_18 C24 C25 C26 C27 0.000 0.0 1 +RUX const_19 C25 C26 C27 O3 180.000 0.0 1 +RUX sp2_sp2_6 C21 C27 O3 C28 180.000 5.0 2 +RUX sp2_sp3_3 H25 C28 O3 C27 -60.000 20.0 3 +RUX const_20 C3 C2 C7 C6 180.000 0.0 1 +RUX const_21 C4 C1 C2 C3 180.000 0.0 1 +RUX const_22 C5 C6 C7 C2 0.000 0.0 1 +RUX sp2_sp2_7 C7 C6 C8 C12 180.000 5.0 2 +RUX const_23 C4 C5 C6 C7 0.000 0.0 1 +RUX const_24 C1 C4 C5 C6 0.000 0.0 1 +RUX const_25 C2 C1 C4 C5 0.000 0.0 1 +RUX const_26 C2 C1 N1 C 0.000 0.0 1 +RUX const_27 C14 C N1 C1 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +RUX plan-8 RU 0.060 +RUX plan-8 C5 0.060 +RUX plan-8 C6 0.060 +RUX plan-8 C4 0.060 +RUX plan-9 RU 0.060 +RUX plan-9 N3 0.060 +RUX plan-9 C8 0.060 +RUX plan-9 C9 0.060 RUX plan-1 C 0.020 RUX plan-1 C1 0.020 RUX plan-1 C14 0.020 @@ -630,14 +618,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -RUX acedrg 290 "dictionary generator" -RUX acedrg_database 12 "data source" -RUX rdkit 2019.09.1 "Chemoinformatics tool" -RUX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -RUX servalcat 0.4.62 'optimization tool' +RUX acedrg 311 'dictionary generator' +RUX 'acedrg_database' 12 'data source' +RUX rdkit 2019.09.1 'Chemoinformatics tool' +RUX servalcat 0.4.93 'optimization tool' +RUX metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/S18.cif b/s/S18.cif index 02a625c2cd..f20138dbd4 100644 --- a/s/S18.cif +++ b/s/S18.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level S18 S18 . NON-POLYMER 74 38 . data_comp_S18 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S18 CU1 CU1 CU CU 1.00 24.149 25.541 -17.799 -S18 O1 O1 O O 0 13.563 28.898 -7.273 -S18 C1 C1 C CR5 0 14.767 28.975 -7.559 -S18 N2 N2 N NH1 0 15.295 28.882 -8.794 -S18 N1 N1 N NH1 0 15.775 29.174 -6.691 -S18 C2 C2 C CH1 0 17.080 29.153 -7.316 -S18 C4 C4 C CH1 0 16.731 29.069 -8.826 -S18 C3 C3 C CH2 0 17.919 27.938 -6.919 -S18 S1 S1 S S2 0 17.582 26.662 -8.128 -S18 C5 C5 C CH1 0 17.573 27.903 -9.458 -S18 C6 C6 C CH2 0 17.117 27.333 -10.805 -S18 C7 C7 C CH2 0 18.088 26.392 -11.531 -S18 C8 C8 C CH2 0 17.609 25.936 -12.919 -S18 C9 C9 C CH2 0 18.536 24.997 -13.696 -S18 C10 C10 C C 0 19.750 25.686 -14.288 -S18 O2 O2 O O 0 19.614 26.657 -15.053 -S18 N3 N3 N NH1 0 20.968 25.232 -13.934 -S18 C11 C11 C CH2 0 22.231 25.951 -14.130 -S18 C12 C12 C CH2 0 22.841 25.729 -15.515 -S18 C13 C13 C CH2 0 25.364 25.856 -15.159 -S18 C14 C14 C CH2 0 26.561 25.550 -16.063 -S18 C15 C15 C CR6 0 26.397 24.237 -16.779 -S18 C19 C19 C CR16 0 26.855 23.036 -16.236 -S18 C18 C18 C CR16 0 26.678 21.862 -16.941 -S18 C17 C17 C CR16 0 26.056 21.904 -18.165 -S18 C16 C16 C CR16 0 25.632 23.120 -18.644 -S18 N5 N5 N NRD6 0 25.789 24.276 -17.981 -S18 N7 N7 N NSP -1 22.658 24.129 -18.343 -S18 N8 N8 N NSP 1 21.861 23.384 -18.636 -S18 N9 N9 N NSP -1 21.064 22.648 -18.954 -S18 N4 N4 N N30 0 24.143 26.414 -15.829 -S18 C20 C20 C CH2 0 24.134 27.906 -16.009 -S18 C21 C21 C CH2 0 23.440 28.508 -17.236 -S18 C22 C22 C CR6 0 23.693 27.731 -18.504 -S18 N6 N6 N NRD6 0 24.968 27.388 -18.778 -S18 C26 C26 C CR16 0 22.656 27.414 -19.382 -S18 C25 C25 C CR16 0 22.935 26.712 -20.538 -S18 C24 C24 C CR16 0 24.233 26.352 -20.806 -S18 C23 C23 C CR16 0 25.209 26.706 -19.908 -S18 H1 H1 H H 0 14.800 28.745 -9.486 -S18 H2 H2 H H 0 15.640 29.287 -5.847 -S18 H3 H3 H H 0 17.565 29.989 -7.117 -S18 H4 H4 H H 0 16.944 29.923 -9.273 -S18 H5 H5 H H 0 18.881 28.169 -6.919 -S18 H6 H6 H H 0 17.670 27.629 -6.012 -S18 H7 H7 H H 0 18.510 28.235 -9.572 -S18 H8 H8 H H 0 16.276 26.851 -10.660 -S18 H9 H9 H H 0 16.918 28.086 -11.402 -S18 H10 H10 H H 0 18.955 26.842 -11.633 -S18 H11 H11 H H 0 18.235 25.596 -10.974 -S18 H12 H12 H H 0 16.740 25.490 -12.811 -S18 H13 H13 H H 0 17.452 26.737 -13.466 -S18 H14 H14 H H 0 18.829 24.275 -13.098 -S18 H15 H15 H H 0 18.024 24.586 -14.424 -S18 H16 H16 H H 0 21.028 24.474 -13.500 -S18 H17 H17 H H 0 22.073 26.908 -13.995 -S18 H18 H18 H H 0 22.866 25.657 -13.446 -S18 H19 H19 H H 0 22.967 24.762 -15.634 -S18 H20 H20 H H 0 22.176 26.006 -16.181 -S18 H21 H21 H H 0 25.118 25.026 -14.694 -S18 H22 H22 H H 0 25.658 26.492 -14.470 -S18 H23 H23 H H 0 26.663 26.265 -16.724 -S18 H24 H24 H H 0 27.378 25.524 -15.524 -S18 H25 H25 H H 0 27.273 23.030 -15.404 -S18 H26 H26 H H 0 26.981 21.041 -16.587 -S18 H27 H27 H H 0 25.924 21.117 -18.667 -S18 H28 H28 H H 0 25.205 23.147 -19.484 -S18 H30 H30 H H 0 23.724 28.304 -15.212 -S18 H31 H31 H H 0 25.066 28.216 -16.027 -S18 H32 H32 H H 0 22.475 28.548 -17.070 -S18 H33 H33 H H 0 23.754 29.427 -17.364 -S18 H34 H34 H H 0 21.782 27.665 -19.181 -S18 H35 H35 H H 0 22.242 26.483 -21.137 -S18 H36 H36 H H 0 24.449 25.874 -21.589 -S18 H37 H37 H H 0 26.100 26.458 -20.093 +S18 CU1 CU1 CU CU 1.00 24.173 25.312 -17.281 +S18 O1 O1 O O 0 14.392 30.245 -8.177 +S18 C1 C1 C CR5 0 15.558 29.929 -8.454 +S18 N2 N2 N NH1 0 15.987 29.441 -9.633 +S18 N1 N1 N NH1 0 16.619 30.020 -7.633 +S18 C2 C2 C CH1 0 17.846 29.532 -8.224 +S18 C4 C4 C CH1 0 17.412 29.189 -9.674 +S18 C3 C3 C CH2 0 18.378 28.271 -7.542 +S18 S1 S1 S S2 0 17.599 26.891 -8.371 +S18 C5 C5 C CH1 0 17.849 27.712 -9.975 +S18 C6 C6 C CH2 0 17.174 26.968 -11.133 +S18 C7 C7 C CH2 0 17.801 25.627 -11.538 +S18 C8 C8 C CH2 0 17.445 25.103 -12.947 +S18 C9 C9 C CH2 0 18.488 24.221 -13.641 +S18 C10 C10 C C 0 19.724 24.983 -14.072 +S18 O2 O2 O O 0 19.628 25.912 -14.890 +S18 N3 N3 N NH1 0 20.903 24.654 -13.509 +S18 C11 C11 C CH2 0 22.159 25.406 -13.644 +S18 C12 C12 C CH2 0 22.880 25.116 -14.963 +S18 C13 C13 C CH2 0 25.184 26.138 -14.763 +S18 C14 C14 C CH2 0 26.459 26.273 -15.604 +S18 C15 C15 C CR6 0 26.862 24.970 -16.242 +S18 C19 C19 C CR16 0 28.036 24.307 -15.885 +S18 C18 C18 C CR16 0 28.360 23.118 -16.510 +S18 C17 C17 C CR16 0 27.517 22.617 -17.472 +S18 C16 C16 C CR16 0 26.380 23.323 -17.780 +S18 N5 N5 N NRD6 1 26.036 24.476 -17.184 +S18 N7 N7 N NSP -1 23.233 23.655 -17.834 +S18 N8 N8 N NSP 1 22.705 22.704 -18.140 +S18 N9 N9 N NSP -1 22.188 21.747 -18.447 +S18 N4 N4 N N30 1 23.864 26.128 -15.488 +S18 C20 C20 C CH2 0 23.371 27.504 -15.860 +S18 C21 C21 C CH2 0 22.119 27.708 -16.724 +S18 C22 C22 C CR6 0 22.342 27.443 -18.191 +S18 N6 N6 N NRD6 1 23.166 26.435 -18.544 +S18 C26 C26 C CR16 0 21.675 28.200 -19.155 +S18 C25 C25 C CR16 0 21.881 27.931 -20.494 +S18 C24 C24 C CR16 0 22.730 26.914 -20.849 +S18 C23 C23 C CR16 0 23.346 26.198 -19.853 +S18 H1 H1 H H 0 15.445 29.312 -10.293 +S18 H2 H2 H H 0 16.556 30.342 -6.834 +S18 H3 H3 H H 0 18.531 30.242 -8.223 +S18 H4 H4 H H 0 17.840 29.807 -10.313 +S18 H5 H5 H H 0 19.363 28.218 -7.631 +S18 H6 H6 H H 0 18.146 28.273 -6.580 +S18 H7 H7 H H 0 18.833 27.723 -10.160 +S18 H8 H8 H H 0 16.239 26.808 -10.890 +S18 H9 H9 H H 0 17.173 27.561 -11.915 +S18 H10 H10 H H 0 18.780 25.703 -11.470 +S18 H11 H11 H H 0 17.528 24.947 -10.884 +S18 H12 H12 H H 0 16.609 24.592 -12.875 +S18 H13 H13 H H 0 17.259 25.870 -13.532 +S18 H14 H14 H H 0 18.745 23.494 -13.033 +S18 H15 H15 H H 0 18.077 23.813 -14.433 +S18 H16 H16 H H 0 20.950 23.926 -13.024 +S18 H17 H17 H H 0 21.961 26.361 -13.578 +S18 H18 H18 H H 0 22.748 25.173 -12.898 +S18 H19 H19 H H 0 23.343 24.255 -14.864 +S18 H20 H20 H H 0 22.194 24.979 -15.649 +S18 H21 H21 H H 0 25.263 25.309 -14.242 +S18 H22 H22 H H 0 25.172 26.876 -14.116 +S18 H23 H23 H H 0 26.318 26.939 -16.307 +S18 H24 H24 H H 0 27.188 26.595 -15.035 +S18 H25 H25 H H 0 28.594 24.664 -15.231 +S18 H26 H26 H H 0 29.150 22.656 -16.278 +S18 H27 H27 H H 0 27.715 21.808 -17.913 +S18 H28 H28 H H 0 25.803 22.976 -18.439 +S18 H30 H30 H H 0 23.219 27.990 -15.021 +S18 H31 H31 H H 0 24.105 27.966 -16.320 +S18 H32 H32 H H 0 21.402 27.126 -16.408 +S18 H33 H33 H H 0 21.811 28.631 -16.614 +S18 H34 H34 H H 0 21.104 28.886 -18.894 +S18 H35 H35 H H 0 21.442 28.442 -21.156 +S18 H36 H36 H H 0 22.888 26.710 -21.756 +S18 H37 H37 H H 0 23.930 25.500 -20.098 loop_ _chem_comp_acedrg.comp_id @@ -186,10 +185,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S18 N6 CU1 SING n 2.03 0.2 2.03 0.2 -S18 N7 CU1 SING n 2.03 0.2 2.03 0.2 -S18 CU1 N5 SING n 2.03 0.2 2.03 0.2 -S18 CU1 N4 SING n 2.03 0.2 2.03 0.2 +S18 N6 CU1 SINGLE n 1.97 0.05 1.97 0.05 +S18 N7 CU1 SINGLE n 1.97 0.05 1.97 0.05 +S18 CU1 N5 SINGLE n 2.030 0.04 2.030 0.04 +S18 CU1 N4 SINGLE n 1.97 0.05 1.97 0.05 S18 C25 C24 DOUBLE y 1.373 0.0137 1.373 0.0137 S18 C24 C23 SINGLE y 1.373 0.0197 1.373 0.0197 S18 C26 C25 SINGLE y 1.381 0.0133 1.381 0.0133 @@ -274,143 +273,153 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S18 CU1 N7 N8 180.00 5.0 -S18 N2 C1 O1 125.896 1.55 -S18 N2 C1 N1 108.208 1.50 -S18 O1 C1 N1 125.896 1.55 -S18 C4 N2 C1 113.758 1.58 -S18 C4 N2 H1 124.258 3.00 -S18 C1 N2 H1 121.984 3.00 -S18 C1 N1 C2 113.758 1.58 -S18 C1 N1 H2 121.984 3.00 -S18 C2 N1 H2 124.258 3.00 -S18 C4 C2 C3 108.476 3.00 -S18 C4 C2 N1 102.833 1.50 -S18 C4 C2 H3 110.728 1.50 -S18 C3 C2 N1 114.000 3.00 -S18 C3 C2 H3 110.608 1.50 -S18 N1 C2 H3 110.185 1.50 -S18 C5 C4 N2 114.000 3.00 -S18 C5 C4 C2 108.461 1.50 -S18 C5 C4 H4 110.742 1.50 -S18 N2 C4 C2 102.833 1.50 -S18 N2 C4 H4 110.185 1.50 -S18 C2 C4 H4 110.728 1.50 -S18 S1 C3 C2 106.405 3.00 -S18 S1 C3 H5 110.460 1.50 -S18 S1 C3 H6 110.460 1.50 -S18 C2 C3 H5 110.391 1.50 -S18 C2 C3 H6 110.391 1.50 -S18 H5 C3 H6 108.555 1.50 -S18 C5 S1 C3 89.912 3.00 -S18 C6 C5 C4 115.638 3.00 -S18 C6 C5 S1 112.468 3.00 -S18 C6 C5 H7 107.958 1.50 -S18 C4 C5 S1 104.439 3.00 -S18 C4 C5 H7 108.008 1.50 -S18 S1 C5 H7 107.905 1.50 -S18 C7 C6 C5 114.367 3.00 -S18 C7 C6 H8 108.645 1.50 -S18 C7 C6 H9 108.645 1.50 -S18 C5 C6 H8 108.636 1.50 -S18 C5 C6 H9 108.636 1.50 -S18 H8 C6 H9 107.591 1.50 -S18 C8 C7 C6 112.579 3.00 -S18 C8 C7 H10 108.661 1.50 -S18 C8 C7 H11 108.661 1.50 -S18 C6 C7 H10 109.093 1.50 -S18 C6 C7 H11 109.093 1.50 -S18 H10 C7 H11 107.572 1.94 -S18 C9 C8 C7 113.986 3.00 -S18 C9 C8 H12 108.843 1.50 -S18 C9 C8 H13 108.843 1.50 -S18 C7 C8 H12 108.606 1.80 -S18 C7 C8 H13 108.606 1.80 -S18 H12 C8 H13 107.566 1.82 -S18 C10 C9 C8 112.779 1.69 -S18 C10 C9 H14 108.933 1.50 -S18 C10 C9 H15 108.933 1.50 -S18 C8 C9 H14 108.951 1.50 -S18 C8 C9 H15 108.951 1.50 -S18 H14 C9 H15 107.827 1.56 -S18 O2 C10 N3 121.672 1.50 -S18 O2 C10 C9 121.605 1.50 -S18 N3 C10 C9 116.724 2.00 -S18 C10 N3 C11 123.124 2.41 -S18 C10 N3 H16 117.928 3.00 -S18 C11 N3 H16 118.948 2.54 -S18 C12 C11 N3 110.875 3.00 -S18 C12 C11 H17 109.465 1.50 -S18 C12 C11 H18 109.465 1.50 -S18 N3 C11 H17 109.159 1.50 -S18 N3 C11 H18 109.159 1.50 -S18 H17 C11 H18 107.969 1.50 -S18 N4 C12 C11 112.766 3.00 -S18 N4 C12 H19 109.141 1.50 -S18 N4 C12 H20 109.141 1.50 -S18 C11 C12 H19 108.988 1.50 -S18 C11 C12 H20 108.988 1.50 -S18 H19 C12 H20 107.919 1.50 -S18 N4 C13 C14 114.325 3.00 -S18 N4 C13 H21 108.350 1.50 -S18 N4 C13 H22 108.350 1.50 -S18 C14 C13 H21 108.636 1.50 -S18 C14 C13 H22 108.636 1.50 -S18 H21 C13 H22 107.729 1.50 -S18 C15 C14 C13 111.100 1.50 -S18 C15 C14 H23 109.126 1.50 -S18 C15 C14 H24 109.126 1.50 -S18 C13 C14 H23 109.564 1.50 -S18 C13 C14 H24 109.564 1.50 -S18 H23 C14 H24 107.895 1.50 -S18 N5 C15 C19 121.656 1.50 -S18 N5 C15 C14 116.715 1.50 -S18 C19 C15 C14 121.629 1.89 -S18 C18 C19 C15 119.320 1.50 -S18 C18 C19 H25 120.564 1.50 -S18 C15 C19 H25 120.117 1.50 -S18 C17 C18 C19 119.034 1.50 -S18 C17 C18 H26 120.498 1.50 -S18 C19 C18 H26 120.467 1.50 -S18 C16 C17 C18 118.416 1.50 -S18 C16 C17 H27 120.724 1.50 -S18 C18 C17 H27 120.859 1.50 -S18 C17 C16 N5 123.607 1.50 -S18 C17 C16 H28 118.470 1.50 -S18 N5 C16 H28 117.931 1.50 -S18 C16 N5 C15 117.958 1.50 -S18 N9 N8 N7 180.000 3.00 -S18 C20 N4 C12 112.624 3.00 -S18 C20 N4 C13 112.624 3.00 -S18 C12 N4 C13 112.624 3.00 -S18 C21 C20 N4 114.325 3.00 -S18 C21 C20 H30 108.636 1.50 -S18 C21 C20 H31 108.636 1.50 -S18 N4 C20 H30 108.350 1.50 -S18 N4 C20 H31 108.350 1.50 -S18 H30 C20 H31 107.729 1.50 -S18 C22 C21 C20 111.100 1.50 -S18 C22 C21 H32 109.126 1.50 -S18 C22 C21 H33 109.126 1.50 -S18 C20 C21 H32 109.564 1.50 -S18 C20 C21 H33 109.564 1.50 -S18 H32 C21 H33 107.895 1.50 -S18 C26 C22 N6 121.656 1.50 -S18 C26 C22 C21 121.629 1.89 -S18 N6 C22 C21 116.715 1.50 -S18 C23 N6 C22 117.958 1.50 -S18 C25 C26 C22 119.320 1.50 -S18 C25 C26 H34 120.564 1.50 -S18 C22 C26 H34 120.117 1.50 -S18 C24 C25 C26 119.034 1.50 -S18 C24 C25 H35 120.498 1.50 -S18 C26 C25 H35 120.467 1.50 -S18 C25 C24 C23 118.416 1.50 -S18 C25 C24 H36 120.859 1.50 -S18 C23 C24 H36 120.724 1.50 -S18 C24 C23 N6 123.607 1.50 -S18 C24 C23 H37 118.470 1.50 -S18 N6 C23 H37 117.931 1.50 +S18 CU1 N6 C23 121.0210 5.0 +S18 CU1 N6 C22 121.0210 5.0 +S18 CU1 N7 N8 180.00 5.0 +S18 CU1 N5 C16 121.0210 5.0 +S18 CU1 N5 C15 121.0210 5.0 +S18 CU1 N4 C20 109.47 5.0 +S18 CU1 N4 C12 109.47 5.0 +S18 CU1 N4 C13 109.47 5.0 +S18 N2 C1 O1 125.896 1.55 +S18 N2 C1 N1 108.208 1.50 +S18 O1 C1 N1 125.896 1.55 +S18 C4 N2 C1 113.758 1.58 +S18 C4 N2 H1 124.258 3.00 +S18 C1 N2 H1 121.984 3.00 +S18 C1 N1 C2 113.758 1.58 +S18 C1 N1 H2 121.984 3.00 +S18 C2 N1 H2 124.258 3.00 +S18 C4 C2 C3 108.476 3.00 +S18 C4 C2 N1 102.833 1.50 +S18 C4 C2 H3 110.728 1.50 +S18 C3 C2 N1 114.000 3.00 +S18 C3 C2 H3 110.608 1.50 +S18 N1 C2 H3 110.185 1.50 +S18 C5 C4 N2 114.000 3.00 +S18 C5 C4 C2 108.461 1.50 +S18 C5 C4 H4 110.742 1.50 +S18 N2 C4 C2 102.833 1.50 +S18 N2 C4 H4 110.185 1.50 +S18 C2 C4 H4 110.728 1.50 +S18 S1 C3 C2 106.405 3.00 +S18 S1 C3 H5 110.460 1.50 +S18 S1 C3 H6 110.460 1.50 +S18 C2 C3 H5 110.391 1.50 +S18 C2 C3 H6 110.391 1.50 +S18 H5 C3 H6 108.555 1.50 +S18 C5 S1 C3 89.912 3.00 +S18 C6 C5 C4 115.638 3.00 +S18 C6 C5 S1 112.468 3.00 +S18 C6 C5 H7 107.958 1.50 +S18 C4 C5 S1 104.439 3.00 +S18 C4 C5 H7 108.008 1.50 +S18 S1 C5 H7 107.905 1.50 +S18 C7 C6 C5 114.367 3.00 +S18 C7 C6 H8 108.645 1.50 +S18 C7 C6 H9 108.645 1.50 +S18 C5 C6 H8 108.636 1.50 +S18 C5 C6 H9 108.636 1.50 +S18 H8 C6 H9 107.591 1.50 +S18 C8 C7 C6 112.579 3.00 +S18 C8 C7 H10 108.661 1.50 +S18 C8 C7 H11 108.661 1.50 +S18 C6 C7 H10 109.093 1.50 +S18 C6 C7 H11 109.093 1.50 +S18 H10 C7 H11 107.572 1.94 +S18 C9 C8 C7 113.986 3.00 +S18 C9 C8 H12 108.843 1.50 +S18 C9 C8 H13 108.843 1.50 +S18 C7 C8 H12 108.606 1.80 +S18 C7 C8 H13 108.606 1.80 +S18 H12 C8 H13 107.566 1.82 +S18 C10 C9 C8 112.779 1.69 +S18 C10 C9 H14 108.933 1.50 +S18 C10 C9 H15 108.933 1.50 +S18 C8 C9 H14 108.951 1.50 +S18 C8 C9 H15 108.951 1.50 +S18 H14 C9 H15 107.827 1.56 +S18 O2 C10 N3 121.672 1.50 +S18 O2 C10 C9 121.605 1.50 +S18 N3 C10 C9 116.724 2.00 +S18 C10 N3 C11 123.124 2.41 +S18 C10 N3 H16 117.928 3.00 +S18 C11 N3 H16 118.948 2.54 +S18 C12 C11 N3 110.875 3.00 +S18 C12 C11 H17 109.465 1.50 +S18 C12 C11 H18 109.465 1.50 +S18 N3 C11 H17 109.159 1.50 +S18 N3 C11 H18 109.159 1.50 +S18 H17 C11 H18 107.969 1.50 +S18 N4 C12 C11 112.766 3.00 +S18 N4 C12 H19 109.141 1.50 +S18 N4 C12 H20 109.141 1.50 +S18 C11 C12 H19 108.988 1.50 +S18 C11 C12 H20 108.988 1.50 +S18 H19 C12 H20 107.919 1.50 +S18 N4 C13 C14 114.325 3.00 +S18 N4 C13 H21 108.350 1.50 +S18 N4 C13 H22 108.350 1.50 +S18 C14 C13 H21 108.636 1.50 +S18 C14 C13 H22 108.636 1.50 +S18 H21 C13 H22 107.729 1.50 +S18 C15 C14 C13 111.100 1.50 +S18 C15 C14 H23 109.126 1.50 +S18 C15 C14 H24 109.126 1.50 +S18 C13 C14 H23 109.564 1.50 +S18 C13 C14 H24 109.564 1.50 +S18 H23 C14 H24 107.895 1.50 +S18 N5 C15 C19 121.656 1.50 +S18 N5 C15 C14 116.715 1.50 +S18 C19 C15 C14 121.629 1.89 +S18 C18 C19 C15 119.320 1.50 +S18 C18 C19 H25 120.564 1.50 +S18 C15 C19 H25 120.117 1.50 +S18 C17 C18 C19 119.034 1.50 +S18 C17 C18 H26 120.498 1.50 +S18 C19 C18 H26 120.467 1.50 +S18 C16 C17 C18 118.416 1.50 +S18 C16 C17 H27 120.724 1.50 +S18 C18 C17 H27 120.859 1.50 +S18 C17 C16 N5 123.607 1.50 +S18 C17 C16 H28 118.470 1.50 +S18 N5 C16 H28 117.931 1.50 +S18 C16 N5 C15 117.958 1.50 +S18 N9 N8 N7 180.000 3.00 +S18 C20 N4 C12 112.624 3.00 +S18 C20 N4 C13 112.624 3.00 +S18 C12 N4 C13 112.624 3.00 +S18 C21 C20 N4 114.325 3.00 +S18 C21 C20 H30 108.636 1.50 +S18 C21 C20 H31 108.636 1.50 +S18 N4 C20 H30 108.350 1.50 +S18 N4 C20 H31 108.350 1.50 +S18 H30 C20 H31 107.729 1.50 +S18 C22 C21 C20 111.100 1.50 +S18 C22 C21 H32 109.126 1.50 +S18 C22 C21 H33 109.126 1.50 +S18 C20 C21 H32 109.564 1.50 +S18 C20 C21 H33 109.564 1.50 +S18 H32 C21 H33 107.895 1.50 +S18 C26 C22 N6 121.656 1.50 +S18 C26 C22 C21 121.629 1.89 +S18 N6 C22 C21 116.715 1.50 +S18 C23 N6 C22 117.958 1.50 +S18 C25 C26 C22 119.320 1.50 +S18 C25 C26 H34 120.564 1.50 +S18 C22 C26 H34 120.117 1.50 +S18 C24 C25 C26 119.034 1.50 +S18 C24 C25 H35 120.498 1.50 +S18 C26 C25 H35 120.467 1.50 +S18 C25 C24 C23 118.416 1.50 +S18 C25 C24 H36 120.859 1.50 +S18 C23 C24 H36 120.724 1.50 +S18 C24 C23 N6 123.607 1.50 +S18 C24 C23 H37 118.470 1.50 +S18 N6 C23 H37 117.931 1.50 +S18 N7 CU1 N4 119.77 13.06 +S18 N7 CU1 N6 119.77 13.06 +S18 N4 CU1 N6 119.77 13.06 loop_ _chem_comp_tor.comp_id @@ -422,53 +431,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S18 sp3_sp3_79 C6 C7 C8 C9 180.000 10.0 3 -S18 sp3_sp3_70 C7 C8 C9 C10 180.000 10.0 3 -S18 sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 -S18 sp2_sp2_45 C9 C10 N3 C11 180.000 5.0 2 -S18 sp2_sp2_48 O2 C10 N3 H16 180.000 5.0 2 -S18 sp2_sp3_32 C10 N3 C11 C12 120.000 20.0 6 -S18 sp3_sp3_52 N3 C11 C12 N4 180.000 10.0 3 -S18 sp3_sp3_40 C11 C12 N4 C20 180.000 10.0 3 -S18 sp3_sp3_61 N4 C13 C14 C15 180.000 10.0 3 -S18 sp3_sp3_47 C14 C13 N4 C20 -60.000 10.0 3 -S18 sp2_sp3_20 N5 C15 C14 C13 -90.000 20.0 6 -S18 sp2_sp2_17 N1 C1 N2 C4 0.000 5.0 1 -S18 sp2_sp2_20 O1 C1 N2 H1 0.000 5.0 1 -S18 sp2_sp2_49 N2 C1 N1 C2 0.000 5.0 1 -S18 sp2_sp2_52 O1 C1 N1 H2 0.000 5.0 1 -S18 const_41 N5 C15 C19 C18 0.000 0.0 1 -S18 const_44 C14 C15 C19 H25 0.000 0.0 1 -S18 const_sp2_sp2_1 C19 C15 N5 C16 0.000 0.0 1 -S18 const_13 C17 C18 C19 C15 0.000 0.0 1 -S18 const_16 H26 C18 C19 H25 0.000 0.0 1 -S18 const_sp2_sp2_9 C16 C17 C18 C19 0.000 0.0 1 -S18 const_12 H27 C17 C18 H26 0.000 0.0 1 -S18 const_sp2_sp2_5 N5 C16 C17 C18 0.000 0.0 1 -S18 const_sp2_sp2_8 H28 C16 C17 H27 0.000 0.0 1 -S18 const_sp2_sp2_3 C17 C16 N5 C15 0.000 0.0 1 -S18 sp3_sp3_35 C21 C20 N4 C12 -60.000 10.0 3 -S18 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 -S18 sp3_sp3_25 N4 C20 C21 C22 180.000 10.0 3 -S18 sp2_sp3_14 C26 C22 C21 C20 -90.000 20.0 6 -S18 const_39 C26 C22 N6 C23 0.000 0.0 1 -S18 const_21 N6 C22 C26 C25 0.000 0.0 1 -S18 const_24 C21 C22 C26 H34 0.000 0.0 1 -S18 const_37 C24 C23 N6 C22 0.000 0.0 1 -S18 const_25 C24 C25 C26 C22 0.000 0.0 1 -S18 const_28 H35 C25 C26 H34 0.000 0.0 1 -S18 const_29 C23 C24 C25 C26 0.000 0.0 1 -S18 const_32 H36 C24 C25 H35 0.000 0.0 1 -S18 const_33 N6 C23 C24 C25 0.000 0.0 1 -S18 const_36 H37 C23 C24 H36 0.000 0.0 1 -S18 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 -S18 sp3_sp3_1 C3 C2 C4 C5 60.000 10.0 3 -S18 sp3_sp3_106 C4 C2 C3 S1 180.000 10.0 3 -S18 sp3_sp3_14 N2 C4 C5 C6 -60.000 10.0 3 -S18 sp3_sp3_22 C2 C3 S1 C5 -60.000 10.0 3 -S18 sp3_sp3_20 C6 C5 S1 C3 -60.000 10.0 3 -S18 sp3_sp3_97 C4 C5 C6 C7 180.000 10.0 3 -S18 sp3_sp3_88 C5 C6 C7 C8 180.000 10.0 3 +S18 sp3_sp3_1 C6 C7 C8 C9 180.000 10.0 3 +S18 sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +S18 sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +S18 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +S18 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +S18 sp3_sp3_3 N3 C11 C12 N4 180.000 10.0 3 +S18 sp3_sp3_4 C11 C12 N4 C20 180.000 10.0 3 +S18 sp3_sp3_5 N4 C13 C14 C15 180.000 10.0 3 +S18 sp3_sp3_6 C14 C13 N4 C20 -60.000 10.0 3 +S18 sp2_sp3_3 N5 C15 C14 C13 -90.000 20.0 6 +S18 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +S18 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +S18 const_0 C14 C15 C19 C18 180.000 0.0 1 +S18 const_1 C14 C15 N5 C16 180.000 0.0 1 +S18 const_2 C17 C18 C19 C15 0.000 0.0 1 +S18 const_3 C16 C17 C18 C19 0.000 0.0 1 +S18 const_4 N5 C16 C17 C18 0.000 0.0 1 +S18 const_5 C17 C16 N5 C15 0.000 0.0 1 +S18 sp3_sp3_7 C21 C20 N4 C12 -60.000 10.0 3 +S18 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +S18 sp3_sp3_8 N4 C20 C21 C22 180.000 10.0 3 +S18 sp2_sp3_5 C26 C22 C21 C20 -90.000 20.0 6 +S18 const_6 C21 C22 N6 C23 180.000 0.0 1 +S18 const_7 C21 C22 C26 C25 180.000 0.0 1 +S18 const_8 C24 C23 N6 C22 0.000 0.0 1 +S18 const_9 C24 C25 C26 C22 0.000 0.0 1 +S18 const_10 C23 C24 C25 C26 0.000 0.0 1 +S18 const_11 N6 C23 C24 C25 0.000 0.0 1 +S18 sp2_sp3_6 C1 N1 C2 C4 0.000 20.0 6 +S18 sp3_sp3_9 C3 C2 C4 C5 60.000 10.0 3 +S18 sp3_sp3_10 C4 C2 C3 S1 180.000 10.0 3 +S18 sp3_sp3_11 N2 C4 C5 C6 -60.000 10.0 3 +S18 sp3_sp3_12 C2 C3 S1 C5 -60.000 10.0 3 +S18 sp3_sp3_13 C6 C5 S1 C3 -60.000 10.0 3 +S18 sp3_sp3_14 C4 C5 C6 C7 180.000 10.0 3 +S18 sp3_sp3_15 C5 C6 C7 C8 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -488,6 +486,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +S18 plan-8 CU1 0.060 +S18 plan-8 N6 0.060 +S18 plan-8 C23 0.060 +S18 plan-8 C22 0.060 +S18 plan-9 CU1 0.060 +S18 plan-9 N5 0.060 +S18 plan-9 C16 0.060 +S18 plan-9 C15 0.060 S18 plan-1 C14 0.020 S18 plan-1 C15 0.020 S18 plan-1 C16 0.020 @@ -564,14 +570,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -S18 acedrg 290 "dictionary generator" -S18 acedrg_database 12 "data source" -S18 rdkit 2019.09.1 "Chemoinformatics tool" -S18 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S18 servalcat 0.4.62 'optimization tool' +S18 acedrg 311 'dictionary generator' +S18 'acedrg_database' 12 'data source' +S18 rdkit 2019.09.1 'Chemoinformatics tool' +S18 servalcat 0.4.93 'optimization tool' +S18 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/S31.cif b/s/S31.cif index b3556a8c4f..0d47f23e07 100644 --- a/s/S31.cif +++ b/s/S31.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level S31 S31 . NON-POLYMER 78 40 . data_comp_S31 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,85 +20,85 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S31 CU1 CU1 CU CU 3.00 25.323 27.613 -16.320 -S31 O2 O2 O O 0 17.958 23.837 -16.112 -S31 C10 C10 C C 0 18.440 23.557 -15.005 -S31 C9 C9 C CH2 0 17.556 23.507 -13.777 -S31 C8 C8 C CH2 0 17.315 24.882 -13.156 -S31 C7 C7 C CH2 0 18.506 25.529 -12.427 -S31 C6 C6 C CH2 0 18.221 26.904 -11.807 -S31 C5 C5 C CH1 0 19.433 27.781 -11.474 -S31 C4 C4 C CH1 0 19.179 29.271 -11.054 -S31 N2 N2 N NH1 0 18.180 29.488 -10.028 -S31 S1 S1 S S2 0 20.414 27.155 -10.075 -S31 C3 C3 C CH2 0 21.416 28.638 -10.102 -S31 C2 C2 C CH1 0 20.465 29.805 -10.370 -S31 N1 N1 N NH1 0 19.949 30.413 -9.163 -S31 C1 C1 C CR5 0 18.639 30.177 -8.967 -S31 O1 O1 O O 0 17.972 30.535 -7.985 -S31 N3 N3 N NH1 0 19.758 23.350 -14.835 -S31 C11 C11 C CH2 0 20.838 23.668 -15.764 -S31 C12 C12 C CH2 0 22.755 25.461 -15.893 -S31 N4 N4 N N30 0 23.293 26.784 -15.363 -S31 C27 C27 C CH2 0 21.270 25.132 -15.638 -S31 C13 C13 C CH2 0 22.691 28.058 -15.883 -S31 C20 C20 C CH2 0 23.559 26.785 -13.882 -S31 C21 C21 C CH2 0 24.814 27.479 -13.346 -S31 C22 C22 C CR6 0 26.070 26.764 -13.763 -S31 C26 C26 C CR16 0 26.605 25.711 -13.020 -S31 C25 C25 C CR16 0 27.766 25.099 -13.451 -S31 C24 C24 C CR16 0 28.372 25.547 -14.599 -S31 C23 C23 C CR16 0 27.798 26.593 -15.277 -S31 N6 N6 N NRD6 0 26.667 27.201 -14.887 -S31 N8 N8 N NSP 1 26.121 30.621 -15.729 -S31 N9 N9 N NSP -1 25.835 29.548 -15.938 -S31 N7 N7 N NSP -1 26.394 31.694 -15.496 -S31 N5 N5 N NRD6 0 24.747 28.553 -18.022 -S31 C15 C15 C CR6 0 23.574 27.939 -18.269 -S31 C14 C14 C CH2 0 22.411 28.286 -17.375 -S31 C16 C16 C CR16 0 25.788 28.276 -18.823 -S31 C17 C17 C CR16 0 25.723 27.407 -19.883 -S31 C18 C18 C CR16 0 24.527 26.783 -20.143 -S31 C19 C19 C CR16 0 23.437 27.054 -19.339 -S31 O3 O3 O O -2 25.565 25.800 -17.093 -S31 H1 H1 H H 0 17.963 22.917 -13.106 -S31 H2 H2 H H 0 16.691 23.119 -14.027 -S31 H3 H3 H H 0 16.571 24.807 -12.519 -S31 H4 H4 H H 0 17.024 25.494 -13.867 -S31 H5 H5 H H 0 19.249 25.612 -13.066 -S31 H6 H6 H H 0 18.803 24.919 -11.717 -S31 H7 H7 H H 0 17.711 26.765 -10.981 -S31 H8 H8 H H 0 17.643 27.407 -12.421 -S31 H9 H9 H H 0 20.026 27.792 -12.281 -S31 H10 H10 H H 0 18.962 29.816 -11.848 -S31 H11 H11 H H 0 17.357 29.232 -10.078 -S31 H12 H12 H H 0 22.100 28.581 -10.815 -S31 H13 H13 H H 0 21.876 28.761 -9.234 -S31 H14 H14 H H 0 20.902 30.487 -10.934 -S31 H15 H15 H H 0 20.423 30.869 -8.605 -S31 H16 H16 H H 0 20.036 23.041 -14.064 -S31 H17 H17 H H 0 20.538 23.494 -16.679 -S31 H18 H18 H H 0 21.599 23.078 -15.578 -S31 H19 H19 H H 0 23.300 24.735 -15.518 -S31 H20 H20 H H 0 22.902 25.441 -16.860 -S31 H21 H21 H H 0 20.729 25.664 -16.261 -S31 H22 H22 H H 0 21.032 25.448 -14.740 -S31 H23 H23 H H 0 21.835 28.178 -15.416 -S31 H24 H24 H H 0 23.268 28.794 -15.591 -S31 H25 H25 H H 0 23.596 25.854 -13.574 -S31 H26 H26 H H 0 22.784 27.194 -13.438 -S31 H27 H27 H H 0 24.842 28.401 -13.673 -S31 H28 H28 H H 0 24.773 27.513 -12.368 -S31 H29 H29 H H 0 26.177 25.422 -12.245 -S31 H30 H30 H H 0 28.138 24.382 -12.962 -S31 H31 H31 H H 0 29.165 25.146 -14.914 -S31 H32 H32 H H 0 28.213 26.897 -16.067 -S31 H34 H34 H H 0 21.632 27.753 -17.638 -S31 H35 H35 H H 0 22.181 29.227 -17.515 -S31 H36 H36 H H 0 26.611 28.701 -18.640 -S31 H37 H37 H H 0 26.483 27.237 -20.415 -S31 H38 H38 H H 0 24.451 26.180 -20.865 -S31 H39 H39 H H 0 22.618 26.642 -19.502 +S31 CU1 CU1 CU CU 3.00 25.705 26.728 -17.135 +S31 O2 O2 O O 0 19.770 24.693 -15.736 +S31 C10 C10 C C 0 19.741 24.236 -14.582 +S31 C9 C9 C CH2 0 18.440 24.211 -13.807 +S31 C8 C8 C CH2 0 17.966 25.593 -13.349 +S31 C7 C7 C CH2 0 18.442 26.077 -11.968 +S31 C6 C6 C CH2 0 17.684 27.295 -11.425 +S31 C5 C5 C CH1 0 18.181 27.891 -10.104 +S31 C4 C4 C CH1 0 17.575 29.262 -9.636 +S31 N2 N2 N NH1 0 16.133 29.384 -9.697 +S31 S1 S1 S S2 0 17.865 26.815 -8.670 +S31 C3 C3 C CH2 0 18.420 28.110 -7.567 +S31 C2 C2 C CH1 0 17.850 29.418 -8.117 +S31 N1 N1 N NH1 0 16.541 29.733 -7.588 +S31 C1 C1 C CR5 0 15.565 29.671 -8.511 +S31 O1 O1 O O 0 14.355 29.854 -8.307 +S31 N3 N3 N NH1 0 20.834 23.702 -14.003 +S31 C11 C11 C CH2 0 22.136 23.433 -14.610 +S31 C12 C12 C CH2 0 24.235 24.938 -15.175 +S31 N4 N4 N N30 1 24.545 26.428 -15.168 +S31 C27 C27 C CH2 0 23.241 24.387 -14.125 +S31 C13 C13 C CH2 0 23.468 27.426 -15.500 +S31 C20 C20 C CH2 0 25.454 26.853 -14.046 +S31 C21 C21 C CH2 0 26.588 27.834 -14.358 +S31 C22 C22 C CR6 0 27.746 27.165 -15.050 +S31 C26 C26 C CR16 0 28.969 26.971 -14.408 +S31 C25 C25 C CR16 0 30.004 26.359 -15.087 +S31 C24 C24 C CR16 0 29.806 25.956 -16.384 +S31 C23 C23 C CR16 0 28.581 26.183 -16.961 +S31 N6 N6 N NRD6 1 27.553 26.767 -16.324 +S31 N8 N8 N NSP 1 26.039 29.802 -17.848 +S31 N9 N9 N NSP -1 25.921 28.707 -17.594 +S31 N7 N7 N NSP -1 26.157 30.897 -18.101 +S31 N5 N5 N NRD6 1 24.062 26.857 -18.299 +S31 C15 C15 C CR6 0 22.808 27.236 -17.969 +S31 C14 C14 C CH2 0 22.364 27.143 -16.529 +S31 C16 C16 C CR16 0 24.415 26.918 -19.593 +S31 C17 C17 C CR16 0 23.586 27.361 -20.592 +S31 C18 C18 C CR16 0 22.311 27.742 -20.262 +S31 C19 C19 C CR16 0 21.910 27.675 -18.943 +S31 O3 O3 O O -1 25.960 24.855 -17.724 +S31 H1 H1 H H 0 18.537 23.627 -13.024 +S31 H2 H2 H H 0 17.746 23.820 -14.379 +S31 H3 H3 H H 0 16.983 25.593 -13.352 +S31 H4 H4 H H 0 18.252 26.257 -14.014 +S31 H5 H5 H H 0 19.398 26.296 -12.029 +S31 H6 H6 H H 0 18.353 25.337 -11.327 +S31 H7 H7 H H 0 16.744 27.042 -11.308 +S31 H8 H8 H H 0 17.710 28.001 -12.106 +S31 H9 H9 H H 0 19.172 28.010 -10.182 +S31 H10 H10 H H 0 17.991 30.005 -10.136 +S31 H11 H11 H H 0 15.661 29.300 -10.414 +S31 H12 H12 H H 0 19.409 28.146 -7.545 +S31 H13 H13 H H 0 18.089 27.948 -6.648 +S31 H14 H14 H H 0 18.473 30.165 -7.950 +S31 H15 H15 H H 0 16.384 29.942 -6.766 +S31 H16 H16 H H 0 20.791 23.490 -13.154 +S31 H17 H17 H H 0 22.050 23.489 -15.584 +S31 H18 H18 H H 0 22.395 22.514 -14.396 +S31 H19 H19 H H 0 25.080 24.449 -15.070 +S31 H20 H20 H H 0 23.901 24.713 -16.066 +S31 H21 H21 H H 0 22.817 25.146 -13.670 +S31 H22 H22 H H 0 23.759 23.922 -13.433 +S31 H23 H23 H H 0 23.011 27.645 -14.659 +S31 H24 H24 H H 0 23.917 28.248 -15.790 +S31 H25 H25 H H 0 25.865 26.050 -13.656 +S31 H26 H26 H H 0 24.901 27.253 -13.340 +S31 H27 H27 H H 0 26.250 28.555 -14.925 +S31 H28 H28 H H 0 26.901 28.240 -13.523 +S31 H29 H29 H H 0 29.083 27.252 -13.527 +S31 H30 H30 H H 0 30.837 26.219 -14.665 +S31 H31 H31 H H 0 30.496 25.535 -16.870 +S31 H32 H32 H H 0 28.445 25.902 -17.851 +S31 H34 H34 H H 0 21.992 26.252 -16.375 +S31 H35 H35 H H 0 21.637 27.784 -16.385 +S31 H36 H36 H H 0 25.294 26.665 -19.821 +S31 H37 H37 H H 0 23.885 27.396 -21.486 +S31 H38 H38 H H 0 21.714 28.045 -20.928 +S31 H39 H39 H H 0 21.049 27.930 -18.699 loop_ _chem_comp_acedrg.comp_id @@ -194,11 +193,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S31 N5 CU1 SING n 2.0 0.05 2.0 0.05 -S31 N9 CU1 SING n 2.02 0.04 2.02 0.04 -S31 O3 CU1 SING n 1.96 0.05 1.96 0.05 -S31 CU1 N6 SING n 2.0 0.05 2.0 0.05 -S31 CU1 N4 SING n 2.23 0.06 2.23 0.06 +S31 N5 CU1 SINGLE n 2.0 0.05 2.0 0.05 +S31 N9 CU1 SINGLE n 2.02 0.04 2.02 0.04 +S31 O3 CU1 SINGLE n 1.96 0.05 1.96 0.05 +S31 CU1 N6 SINGLE n 2.0 0.05 2.0 0.05 +S31 CU1 N4 SINGLE n 2.23 0.06 2.23 0.06 S31 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 S31 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 S31 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 @@ -286,159 +285,166 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S31 CU1 N9 N8 180.00 5.0 -S31 O2 C10 N3 121.672 1.50 -S31 O2 C10 C9 121.605 1.50 -S31 N3 C10 C9 116.724 2.00 -S31 C10 C9 C8 112.779 1.69 -S31 C10 C9 H1 108.933 1.50 -S31 C10 C9 H2 108.933 1.50 -S31 C8 C9 H1 108.951 1.50 -S31 C8 C9 H2 108.951 1.50 -S31 H1 C9 H2 107.827 1.56 -S31 C9 C8 C7 113.986 3.00 -S31 C9 C8 H3 108.843 1.50 -S31 C9 C8 H4 108.843 1.50 -S31 C7 C8 H3 108.606 1.80 -S31 C7 C8 H4 108.606 1.80 -S31 H3 C8 H4 107.566 1.82 -S31 C8 C7 C6 112.579 3.00 -S31 C8 C7 H5 108.661 1.50 -S31 C8 C7 H6 108.661 1.50 -S31 C6 C7 H5 109.093 1.50 -S31 C6 C7 H6 109.093 1.50 -S31 H5 C7 H6 107.572 1.94 -S31 C7 C6 C5 114.367 3.00 -S31 C7 C6 H7 108.645 1.50 -S31 C7 C6 H8 108.645 1.50 -S31 C5 C6 H7 108.636 1.50 -S31 C5 C6 H8 108.636 1.50 -S31 H7 C6 H8 107.591 1.50 -S31 C6 C5 C4 115.638 3.00 -S31 C6 C5 S1 112.468 3.00 -S31 C6 C5 H9 107.958 1.50 -S31 C4 C5 S1 104.439 3.00 -S31 C4 C5 H9 108.008 1.50 -S31 S1 C5 H9 107.905 1.50 -S31 C5 C4 N2 114.000 3.00 -S31 C5 C4 C2 108.461 1.50 -S31 C5 C4 H10 110.742 1.50 -S31 N2 C4 C2 102.833 1.50 -S31 N2 C4 H10 110.185 1.50 -S31 C2 C4 H10 110.728 1.50 -S31 C4 N2 C1 113.758 1.58 -S31 C4 N2 H11 124.258 3.00 -S31 C1 N2 H11 121.984 3.00 -S31 C5 S1 C3 89.912 3.00 -S31 S1 C3 C2 106.405 3.00 -S31 S1 C3 H12 110.460 1.50 -S31 S1 C3 H13 110.460 1.50 -S31 C2 C3 H12 110.391 1.50 -S31 C2 C3 H13 110.391 1.50 -S31 H12 C3 H13 108.555 1.50 -S31 C4 C2 C3 108.476 3.00 -S31 C4 C2 N1 102.833 1.50 -S31 C4 C2 H14 110.728 1.50 -S31 C3 C2 N1 114.000 3.00 -S31 C3 C2 H14 110.608 1.50 -S31 N1 C2 H14 110.185 1.50 -S31 C1 N1 C2 113.758 1.58 -S31 C1 N1 H15 121.984 3.00 -S31 C2 N1 H15 124.258 3.00 -S31 N2 C1 O1 125.896 1.55 -S31 N2 C1 N1 108.208 1.50 -S31 O1 C1 N1 125.896 1.55 -S31 C11 N3 C10 124.354 3.00 -S31 C11 N3 H16 118.140 3.00 -S31 C10 N3 H16 117.506 3.00 -S31 N3 C11 C27 111.909 2.44 -S31 N3 C11 H17 108.989 1.50 -S31 N3 C11 H18 108.989 1.50 -S31 C27 C11 H17 109.341 1.50 -S31 C27 C11 H18 109.341 1.50 -S31 H17 C11 H18 107.932 1.94 -S31 N4 C12 C27 114.046 3.00 -S31 N4 C12 H19 108.829 1.76 -S31 N4 C12 H20 108.829 1.76 -S31 C27 C12 H19 108.861 1.50 -S31 C27 C12 H20 108.861 1.50 -S31 H19 C12 H20 107.637 1.50 -S31 C12 N4 C13 114.336 3.00 -S31 C12 N4 C20 114.336 3.00 -S31 C13 N4 C20 112.624 3.00 -S31 C12 C27 C11 113.554 3.00 -S31 C12 C27 H21 108.948 1.50 -S31 C12 C27 H22 108.948 1.50 -S31 C11 C27 H21 108.968 1.50 -S31 C11 C27 H22 108.968 1.50 -S31 H21 C27 H22 107.601 2.35 -S31 C14 C13 N4 114.325 3.00 -S31 C14 C13 H23 108.636 1.50 -S31 C14 C13 H24 108.636 1.50 -S31 N4 C13 H23 108.350 1.50 -S31 N4 C13 H24 108.350 1.50 -S31 H23 C13 H24 107.729 1.50 -S31 N4 C20 C21 114.325 3.00 -S31 N4 C20 H25 108.350 1.50 -S31 N4 C20 H26 108.350 1.50 -S31 C21 C20 H25 108.636 1.50 -S31 C21 C20 H26 108.636 1.50 -S31 H25 C20 H26 107.729 1.50 -S31 C22 C21 C20 111.100 1.50 -S31 C22 C21 H27 109.126 1.50 -S31 C22 C21 H28 109.126 1.50 -S31 C20 C21 H27 109.564 1.50 -S31 C20 C21 H28 109.564 1.50 -S31 H27 C21 H28 107.895 1.50 -S31 N6 C22 C26 121.656 1.50 -S31 N6 C22 C21 116.715 1.50 -S31 C26 C22 C21 121.629 1.89 -S31 C25 C26 C22 119.320 1.50 -S31 C25 C26 H29 120.564 1.50 -S31 C22 C26 H29 120.117 1.50 -S31 C24 C25 C26 119.034 1.50 -S31 C24 C25 H30 120.498 1.50 -S31 C26 C25 H30 120.467 1.50 -S31 C23 C24 C25 118.416 1.50 -S31 C23 C24 H31 120.724 1.50 -S31 C25 C24 H31 120.859 1.50 -S31 C24 C23 N6 123.607 1.50 -S31 C24 C23 H32 118.470 1.50 -S31 N6 C23 H32 117.931 1.50 -S31 C23 N6 C22 117.958 1.50 -S31 N7 N8 N9 180.000 3.00 -S31 C16 N5 C15 117.958 1.50 -S31 C19 C15 N5 121.656 1.50 -S31 C19 C15 C14 121.629 1.89 -S31 N5 C15 C14 116.715 1.50 -S31 C15 C14 C13 111.100 1.50 -S31 C15 C14 H34 109.126 1.50 -S31 C15 C14 H35 109.126 1.50 -S31 C13 C14 H34 109.564 1.50 -S31 C13 C14 H35 109.564 1.50 -S31 H34 C14 H35 107.895 1.50 -S31 C17 C16 N5 123.607 1.50 -S31 C17 C16 H36 118.470 1.50 -S31 N5 C16 H36 117.931 1.50 -S31 C18 C17 C16 118.416 1.50 -S31 C18 C17 H37 120.859 1.50 -S31 C16 C17 H37 120.724 1.50 -S31 C17 C18 C19 119.034 1.50 -S31 C17 C18 H38 120.498 1.50 -S31 C19 C18 H38 120.467 1.50 -S31 C18 C19 C15 119.320 1.50 -S31 C18 C19 H39 120.564 1.50 -S31 C15 C19 H39 120.117 1.50 -S31 O3 CU1 N4 95.326 7.002 -S31 O3 CU1 N9 165.283 7.233 -S31 O3 CU1 N5 90.948 5.132 -S31 O3 CU1 N6 90.948 5.132 -S31 N4 CU1 N9 97.644 8.14 -S31 N4 CU1 N5 94.086 9.772 -S31 N4 CU1 N6 94.086 9.772 -S31 N9 CU1 N5 88.442 6.646 -S31 N9 CU1 N6 88.442 6.646 -S31 N5 CU1 N6 168.964 7.808 +S31 CU1 N5 C16 121.0210 5.0 +S31 CU1 N5 C15 121.0210 5.0 +S31 CU1 N9 N8 180.00 5.0 +S31 CU1 N6 C23 121.0210 5.0 +S31 CU1 N6 C22 121.0210 5.0 +S31 CU1 N4 C12 109.47 5.0 +S31 CU1 N4 C13 109.47 5.0 +S31 CU1 N4 C20 109.47 5.0 +S31 O2 C10 N3 121.672 1.50 +S31 O2 C10 C9 121.605 1.50 +S31 N3 C10 C9 116.724 2.00 +S31 C10 C9 C8 112.779 1.69 +S31 C10 C9 H1 108.933 1.50 +S31 C10 C9 H2 108.933 1.50 +S31 C8 C9 H1 108.951 1.50 +S31 C8 C9 H2 108.951 1.50 +S31 H1 C9 H2 107.827 1.56 +S31 C9 C8 C7 113.986 3.00 +S31 C9 C8 H3 108.843 1.50 +S31 C9 C8 H4 108.843 1.50 +S31 C7 C8 H3 108.606 1.80 +S31 C7 C8 H4 108.606 1.80 +S31 H3 C8 H4 107.566 1.82 +S31 C8 C7 C6 112.579 3.00 +S31 C8 C7 H5 108.661 1.50 +S31 C8 C7 H6 108.661 1.50 +S31 C6 C7 H5 109.093 1.50 +S31 C6 C7 H6 109.093 1.50 +S31 H5 C7 H6 107.572 1.94 +S31 C7 C6 C5 114.367 3.00 +S31 C7 C6 H7 108.645 1.50 +S31 C7 C6 H8 108.645 1.50 +S31 C5 C6 H7 108.636 1.50 +S31 C5 C6 H8 108.636 1.50 +S31 H7 C6 H8 107.591 1.50 +S31 C6 C5 C4 115.638 3.00 +S31 C6 C5 S1 112.468 3.00 +S31 C6 C5 H9 107.958 1.50 +S31 C4 C5 S1 104.439 3.00 +S31 C4 C5 H9 108.008 1.50 +S31 S1 C5 H9 107.905 1.50 +S31 C5 C4 N2 114.000 3.00 +S31 C5 C4 C2 108.461 1.50 +S31 C5 C4 H10 110.742 1.50 +S31 N2 C4 C2 102.833 1.50 +S31 N2 C4 H10 110.185 1.50 +S31 C2 C4 H10 110.728 1.50 +S31 C4 N2 C1 113.758 1.58 +S31 C4 N2 H11 124.258 3.00 +S31 C1 N2 H11 121.984 3.00 +S31 C5 S1 C3 89.912 3.00 +S31 S1 C3 C2 106.405 3.00 +S31 S1 C3 H12 110.460 1.50 +S31 S1 C3 H13 110.460 1.50 +S31 C2 C3 H12 110.391 1.50 +S31 C2 C3 H13 110.391 1.50 +S31 H12 C3 H13 108.555 1.50 +S31 C4 C2 C3 108.476 3.00 +S31 C4 C2 N1 102.833 1.50 +S31 C4 C2 H14 110.728 1.50 +S31 C3 C2 N1 114.000 3.00 +S31 C3 C2 H14 110.608 1.50 +S31 N1 C2 H14 110.185 1.50 +S31 C1 N1 C2 113.758 1.58 +S31 C1 N1 H15 121.984 3.00 +S31 C2 N1 H15 124.258 3.00 +S31 N2 C1 O1 125.896 1.55 +S31 N2 C1 N1 108.208 1.50 +S31 O1 C1 N1 125.896 1.55 +S31 C11 N3 C10 124.354 3.00 +S31 C11 N3 H16 118.140 3.00 +S31 C10 N3 H16 117.506 3.00 +S31 N3 C11 C27 111.909 2.44 +S31 N3 C11 H17 108.989 1.50 +S31 N3 C11 H18 108.989 1.50 +S31 C27 C11 H17 109.341 1.50 +S31 C27 C11 H18 109.341 1.50 +S31 H17 C11 H18 107.932 1.94 +S31 N4 C12 C27 114.046 3.00 +S31 N4 C12 H19 108.829 1.76 +S31 N4 C12 H20 108.829 1.76 +S31 C27 C12 H19 108.861 1.50 +S31 C27 C12 H20 108.861 1.50 +S31 H19 C12 H20 107.637 1.50 +S31 C12 N4 C13 114.336 3.00 +S31 C12 N4 C20 114.336 3.00 +S31 C13 N4 C20 112.624 3.00 +S31 C12 C27 C11 113.554 3.00 +S31 C12 C27 H21 108.948 1.50 +S31 C12 C27 H22 108.948 1.50 +S31 C11 C27 H21 108.968 1.50 +S31 C11 C27 H22 108.968 1.50 +S31 H21 C27 H22 107.601 2.35 +S31 C14 C13 N4 114.325 3.00 +S31 C14 C13 H23 108.636 1.50 +S31 C14 C13 H24 108.636 1.50 +S31 N4 C13 H23 108.350 1.50 +S31 N4 C13 H24 108.350 1.50 +S31 H23 C13 H24 107.729 1.50 +S31 N4 C20 C21 114.325 3.00 +S31 N4 C20 H25 108.350 1.50 +S31 N4 C20 H26 108.350 1.50 +S31 C21 C20 H25 108.636 1.50 +S31 C21 C20 H26 108.636 1.50 +S31 H25 C20 H26 107.729 1.50 +S31 C22 C21 C20 111.100 1.50 +S31 C22 C21 H27 109.126 1.50 +S31 C22 C21 H28 109.126 1.50 +S31 C20 C21 H27 109.564 1.50 +S31 C20 C21 H28 109.564 1.50 +S31 H27 C21 H28 107.895 1.50 +S31 N6 C22 C26 121.656 1.50 +S31 N6 C22 C21 116.715 1.50 +S31 C26 C22 C21 121.629 1.89 +S31 C25 C26 C22 119.320 1.50 +S31 C25 C26 H29 120.564 1.50 +S31 C22 C26 H29 120.117 1.50 +S31 C24 C25 C26 119.034 1.50 +S31 C24 C25 H30 120.498 1.50 +S31 C26 C25 H30 120.467 1.50 +S31 C23 C24 C25 118.416 1.50 +S31 C23 C24 H31 120.724 1.50 +S31 C25 C24 H31 120.859 1.50 +S31 C24 C23 N6 123.607 1.50 +S31 C24 C23 H32 118.470 1.50 +S31 N6 C23 H32 117.931 1.50 +S31 C23 N6 C22 117.958 1.50 +S31 N7 N8 N9 180.000 3.00 +S31 C16 N5 C15 117.958 1.50 +S31 C19 C15 N5 121.656 1.50 +S31 C19 C15 C14 121.629 1.89 +S31 N5 C15 C14 116.715 1.50 +S31 C15 C14 C13 111.100 1.50 +S31 C15 C14 H34 109.126 1.50 +S31 C15 C14 H35 109.126 1.50 +S31 C13 C14 H34 109.564 1.50 +S31 C13 C14 H35 109.564 1.50 +S31 H34 C14 H35 107.895 1.50 +S31 C17 C16 N5 123.607 1.50 +S31 C17 C16 H36 118.470 1.50 +S31 N5 C16 H36 117.931 1.50 +S31 C18 C17 C16 118.416 1.50 +S31 C18 C17 H37 120.859 1.50 +S31 C16 C17 H37 120.724 1.50 +S31 C17 C18 C19 119.034 1.50 +S31 C17 C18 H38 120.498 1.50 +S31 C19 C18 H38 120.467 1.50 +S31 C18 C19 C15 119.320 1.50 +S31 C18 C19 H39 120.564 1.50 +S31 C15 C19 H39 120.117 1.50 +S31 O3 CU1 N4 95.33 7.0 +S31 O3 CU1 N9 165.28 7.23 +S31 O3 CU1 N5 90.95 5.13 +S31 O3 CU1 N6 90.95 5.13 +S31 N4 CU1 N9 97.64 8.14 +S31 N4 CU1 N5 94.09 9.77 +S31 N4 CU1 N6 94.09 9.77 +S31 N9 CU1 N5 88.44 6.65 +S31 N9 CU1 N6 88.44 6.65 +S31 N5 CU1 N6 168.96 7.81 loop_ _chem_comp_tor.comp_id @@ -450,54 +456,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S31 sp3_sp3_19 C4 C2 C3 S1 60.000 10.0 3 -S31 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 -S31 sp2_sp2_23 N2 C1 N1 C2 0.000 5.0 1 -S31 sp2_sp2_26 O1 C1 N1 H15 0.000 5.0 1 -S31 sp2_sp3_20 C10 N3 C11 C27 120.000 20.0 6 -S31 sp3_sp3_67 N3 C11 C27 C12 180.000 10.0 3 -S31 sp3_sp3_40 C27 C12 N4 C13 180.000 10.0 3 -S31 sp3_sp3_46 N4 C12 C27 C11 180.000 10.0 3 -S31 sp3_sp3_56 C14 C13 N4 C12 -60.000 10.0 3 -S31 sp3_sp3_61 C21 C20 N4 C12 180.000 10.0 3 -S31 sp2_sp2_49 C9 C10 N3 C11 180.000 5.0 2 -S31 sp2_sp2_52 O2 C10 N3 H16 180.000 5.0 2 -S31 sp2_sp3_32 O2 C10 C9 C8 120.000 20.0 6 -S31 sp3_sp3_31 N4 C13 C14 C15 180.000 10.0 3 -S31 sp3_sp3_76 N4 C20 C21 C22 180.000 10.0 3 -S31 sp2_sp3_26 N6 C22 C21 C20 -90.000 20.0 6 -S31 const_45 N6 C22 C26 C25 0.000 0.0 1 -S31 const_48 C21 C22 C26 H29 0.000 0.0 1 -S31 const_27 C26 C22 N6 C23 0.000 0.0 1 -S31 const_39 C24 C25 C26 C22 0.000 0.0 1 -S31 const_42 H30 C25 C26 H29 0.000 0.0 1 -S31 const_35 C23 C24 C25 C26 0.000 0.0 1 -S31 const_38 H31 C24 C25 H30 0.000 0.0 1 -S31 const_31 N6 C23 C24 C25 0.000 0.0 1 -S31 const_34 H32 C23 C24 H31 0.000 0.0 1 -S31 const_29 C24 C23 N6 C22 0.000 0.0 1 -S31 sp3_sp3_85 C7 C8 C9 C10 180.000 10.0 3 -S31 const_43 C19 C15 N5 C16 0.000 0.0 1 -S31 const_sp2_sp2_1 C17 C16 N5 C15 0.000 0.0 1 -S31 sp2_sp3_14 C19 C15 C14 C13 -90.000 20.0 6 -S31 const_15 N5 C15 C19 C18 0.000 0.0 1 -S31 const_18 C14 C15 C19 H39 0.000 0.0 1 -S31 const_sp2_sp2_3 N5 C16 C17 C18 0.000 0.0 1 -S31 const_sp2_sp2_6 H36 C16 C17 H37 0.000 0.0 1 -S31 const_sp2_sp2_7 C16 C17 C18 C19 0.000 0.0 1 -S31 const_10 H37 C17 C18 H38 0.000 0.0 1 -S31 const_11 C17 C18 C19 C15 0.000 0.0 1 -S31 const_14 H38 C18 C19 H39 0.000 0.0 1 -S31 sp3_sp3_94 C6 C7 C8 C9 180.000 10.0 3 -S31 sp3_sp3_103 C5 C6 C7 C8 180.000 10.0 3 -S31 sp3_sp3_112 C4 C5 C6 C7 180.000 10.0 3 -S31 sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 -S31 sp3_sp3_122 C6 C5 S1 C3 60.000 10.0 3 -S31 sp3_sp3_10 C3 C2 C4 C5 -60.000 10.0 3 -S31 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 -S31 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 -S31 sp2_sp2_22 O1 C1 N2 H11 0.000 5.0 1 -S31 sp3_sp3_28 C2 C3 S1 C5 -60.000 10.0 3 +S31 sp3_sp3_1 C4 C2 C3 S1 60.000 10.0 3 +S31 sp2_sp3_1 C1 N1 C2 C4 0.000 20.0 6 +S31 sp2_sp2_1 O1 C1 N1 C2 180.000 5.0 1 +S31 sp2_sp3_2 C10 N3 C11 C27 120.000 20.0 6 +S31 sp3_sp3_2 N3 C11 C27 C12 180.000 10.0 3 +S31 sp3_sp3_3 C27 C12 N4 C13 180.000 10.0 3 +S31 sp3_sp3_4 N4 C12 C27 C11 180.000 10.0 3 +S31 sp3_sp3_5 C14 C13 N4 C12 -60.000 10.0 3 +S31 sp3_sp3_6 C21 C20 N4 C12 180.000 10.0 3 +S31 sp2_sp2_2 O2 C10 N3 C11 0.000 5.0 2 +S31 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +S31 sp3_sp3_7 N4 C13 C14 C15 180.000 10.0 3 +S31 sp3_sp3_8 N4 C20 C21 C22 180.000 10.0 3 +S31 sp2_sp3_4 N6 C22 C21 C20 -90.000 20.0 6 +S31 const_0 C21 C22 C26 C25 180.000 0.0 1 +S31 const_1 C21 C22 N6 C23 180.000 0.0 1 +S31 const_2 C24 C25 C26 C22 0.000 0.0 1 +S31 const_3 C23 C24 C25 C26 0.000 0.0 1 +S31 const_4 N6 C23 C24 C25 0.000 0.0 1 +S31 const_5 C24 C23 N6 C22 0.000 0.0 1 +S31 sp3_sp3_9 C7 C8 C9 C10 180.000 10.0 3 +S31 const_6 C14 C15 N5 C16 180.000 0.0 1 +S31 const_7 C17 C16 N5 C15 0.000 0.0 1 +S31 sp2_sp3_5 C19 C15 C14 C13 -90.000 20.0 6 +S31 const_8 C14 C15 C19 C18 180.000 0.0 1 +S31 const_9 N5 C16 C17 C18 0.000 0.0 1 +S31 const_10 C16 C17 C18 C19 0.000 0.0 1 +S31 const_11 C17 C18 C19 C15 0.000 0.0 1 +S31 sp3_sp3_10 C6 C7 C8 C9 180.000 10.0 3 +S31 sp3_sp3_11 C5 C6 C7 C8 180.000 10.0 3 +S31 sp3_sp3_12 C4 C5 C6 C7 180.000 10.0 3 +S31 sp3_sp3_13 N2 C4 C5 C6 60.000 10.0 3 +S31 sp3_sp3_14 C6 C5 S1 C3 60.000 10.0 3 +S31 sp3_sp3_15 C3 C2 C4 C5 -60.000 10.0 3 +S31 sp2_sp3_6 C1 N2 C4 C5 120.000 20.0 6 +S31 sp2_sp2_3 O1 C1 N2 C4 180.000 5.0 1 +S31 sp3_sp3_16 C2 C3 S1 C5 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -517,6 +512,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +S31 plan-8 CU1 0.060 +S31 plan-8 N5 0.060 +S31 plan-8 C16 0.060 +S31 plan-8 C15 0.060 +S31 plan-9 CU1 0.060 +S31 plan-9 N6 0.060 +S31 plan-9 C23 0.060 +S31 plan-9 C22 0.060 S31 plan-1 C21 0.020 S31 plan-1 C22 0.020 S31 plan-1 C23 0.020 @@ -593,14 +596,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -S31 acedrg 290 "dictionary generator" -S31 acedrg_database 12 "data source" -S31 rdkit 2019.09.1 "Chemoinformatics tool" -S31 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S31 servalcat 0.4.62 'optimization tool' +S31 acedrg 311 'dictionary generator' +S31 'acedrg_database' 12 'data source' +S31 rdkit 2019.09.1 'Chemoinformatics tool' +S31 servalcat 0.4.93 'optimization tool' +S31 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/S32.cif b/s/S32.cif index dcc6f6f177..24cdadbcea 100644 --- a/s/S32.cif +++ b/s/S32.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level S32 S32 . NON-POLYMER 75 37 . data_comp_S32 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,82 +20,82 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S32 CU1 CU1 CU CU 2.00 24.805 27.025 -16.169 -S32 O1 O1 O O 0 17.656 30.372 -8.180 -S32 C1 C1 C CR5 0 18.332 30.030 -9.161 -S32 N2 N2 N NH1 0 17.912 29.262 -10.183 -S32 N1 N1 N NH1 0 19.613 30.368 -9.396 -S32 C2 C2 C CH1 0 20.153 29.763 -10.593 -S32 C4 C4 C CH1 0 18.909 29.078 -11.218 -S32 C3 C3 C CH2 0 21.221 28.706 -10.306 -S32 S1 S1 S S2 0 20.365 27.140 -10.168 -S32 C5 C5 C CH1 0 19.289 27.595 -11.563 -S32 C6 C6 C CH2 0 18.153 26.592 -11.805 -S32 C7 C7 C CH2 0 18.538 25.211 -12.354 -S32 C8 C8 C CH2 0 17.437 24.491 -13.154 -S32 C9 C9 C CH2 0 17.785 23.116 -13.725 -S32 C10 C10 C C 0 18.761 23.179 -14.882 -S32 O2 O2 O O 0 18.398 23.614 -15.986 -S32 N3 N3 N NH1 0 20.039 22.835 -14.642 -S32 C11 C11 C CH2 0 21.227 23.297 -15.352 -S32 C27 C27 C CH2 0 21.733 24.585 -14.721 -S32 C12 C12 C CH2 0 22.891 25.304 -15.425 -S32 C13 C13 C CH2 0 23.800 26.864 -13.604 -S32 C14 C14 C CH2 0 25.092 27.677 -13.479 -S32 C15 C15 C CR6 0 26.288 26.874 -13.915 -S32 C19 C19 C CR16 0 27.081 26.180 -13.001 -S32 C18 C18 C CR16 0 28.166 25.457 -13.458 -S32 C17 C17 C CR16 0 28.437 25.437 -14.804 -S32 C16 C16 C CR16 0 27.615 26.141 -15.650 -S32 N5 N5 N NRD6 0 26.556 26.852 -15.235 -S32 N4 N4 N N30 0 23.215 26.717 -14.979 -S32 C20 C20 C CH2 0 22.292 27.829 -15.384 -S32 C21 C21 C CH2 0 22.090 28.176 -16.864 -S32 C22 C22 C CR6 0 23.368 28.174 -17.666 -S32 N6 N6 N NRD6 0 24.460 28.737 -17.109 -S32 C26 C26 C CR16 0 23.408 27.656 -18.960 -S32 C25 C25 C CR16 0 24.592 27.689 -19.671 -S32 C24 C24 C CR16 0 25.706 28.244 -19.090 -S32 C23 C23 C CR16 0 25.598 28.750 -17.819 -S32 O3 O3 O O -2 25.202 25.314 -17.498 -S32 H1 H1 H H 0 17.112 28.939 -10.206 -S32 H2 H2 H H 0 20.057 30.884 -8.866 -S32 H3 H3 H H 0 20.508 30.459 -11.196 -S32 H4 H4 H H 0 18.630 29.557 -12.035 -S32 H5 H5 H H 0 21.882 28.675 -11.043 -S32 H6 H6 H H 0 21.697 28.916 -9.464 -S32 H7 H7 H H 0 19.853 27.612 -12.389 -S32 H8 H8 H H 0 17.682 26.459 -10.956 -S32 H9 H9 H H 0 17.514 27.005 -12.426 -S32 H10 H10 H H 0 19.326 25.303 -12.933 -S32 H11 H11 H H 0 18.799 24.635 -11.603 -S32 H12 H12 H H 0 16.651 24.393 -12.572 -S32 H13 H13 H H 0 17.170 25.075 -13.898 -S32 H14 H14 H H 0 18.160 22.557 -13.010 -S32 H15 H15 H H 0 16.959 22.686 -14.034 -S32 H16 H16 H H 0 20.218 22.355 -13.931 -S32 H17 H17 H H 0 21.922 22.609 -15.303 -S32 H18 H18 H H 0 21.008 23.451 -16.294 -S32 H19 H19 H H 0 20.978 25.207 -14.649 -S32 H20 H20 H H 0 22.009 24.385 -13.800 -S32 H21 H21 H H 0 23.698 24.760 -15.308 -S32 H22 H22 H H 0 22.702 25.320 -16.388 -S32 H23 H23 H H 0 23.978 25.968 -13.242 -S32 H24 H24 H H 0 23.125 27.277 -13.022 -S32 H25 H25 H H 0 25.026 28.481 -14.034 -S32 H26 H26 H H 0 25.211 27.962 -12.550 -S32 H27 H27 H H 0 26.879 26.207 -12.093 -S32 H28 H28 H H 0 28.713 24.983 -12.852 -S32 H29 H29 H H 0 29.172 24.952 -15.141 -S32 H30 H30 H H 0 27.803 26.127 -16.574 -S32 H31 H31 H H 0 21.408 27.623 -15.010 -S32 H32 H32 H H 0 22.596 28.651 -14.940 -S32 H33 H33 H H 0 21.465 27.533 -17.259 -S32 H34 H34 H H 0 21.681 29.062 -16.932 -S32 H35 H35 H H 0 22.643 27.281 -19.335 -S32 H36 H36 H H 0 24.637 27.330 -20.543 -S32 H37 H37 H H 0 26.526 28.278 -19.553 -S32 H38 H38 H H 0 26.362 29.133 -17.421 +S32 CU1 CU1 CU CU 2.00 25.743 26.528 -17.070 +S32 O1 O1 O O 0 14.308 29.660 -8.208 +S32 C1 C1 C CR5 0 15.518 29.527 -8.444 +S32 N2 N2 N NH1 0 16.067 29.263 -9.644 +S32 N1 N1 N NH1 0 16.515 29.630 -7.546 +S32 C2 C2 C CH1 0 17.823 29.379 -8.110 +S32 C4 C4 C CH1 0 17.513 29.190 -9.620 +S32 C3 C3 C CH2 0 18.476 28.110 -7.562 +S32 S1 S1 S S2 0 17.939 26.772 -8.619 +S32 C5 C5 C CH1 0 18.151 27.831 -10.084 +S32 C6 C6 C CH2 0 17.620 27.181 -11.366 +S32 C7 C7 C CH2 0 18.419 25.998 -11.930 +S32 C8 C8 C CH2 0 17.829 25.389 -13.211 +S32 C9 C9 C CH2 0 18.474 24.097 -13.728 +S32 C10 C10 C C 0 19.685 24.306 -14.618 +S32 O2 O2 O O 0 19.621 25.060 -15.605 +S32 N3 N3 N NH1 0 20.794 23.590 -14.350 +S32 C11 C11 C CH2 0 21.994 23.448 -15.171 +S32 C27 C27 C CH2 0 23.200 24.219 -14.612 +S32 C12 C12 C CH2 0 24.117 24.954 -15.617 +S32 C13 C13 C CH2 0 25.408 26.683 -14.239 +S32 C14 C14 C CH2 0 26.456 27.781 -14.451 +S32 C15 C15 C CR6 0 27.704 27.260 -15.116 +S32 C19 C19 C CR16 0 28.925 27.191 -14.445 +S32 C18 C18 C CR16 0 30.037 26.709 -15.109 +S32 C17 C17 C CR16 0 29.914 26.308 -16.417 +S32 C16 C16 C CR16 0 28.685 26.407 -17.020 +S32 N5 N5 N NRD6 1 27.587 26.863 -16.398 +S32 N4 N4 N N30 1 24.458 26.408 -15.367 +S32 C20 C20 C CH2 0 23.340 27.397 -15.560 +S32 C21 C21 C CH2 0 23.474 28.326 -16.767 +S32 C22 C22 C CR6 0 23.307 27.574 -18.059 +S32 N6 N6 N NRD6 1 24.373 26.868 -18.480 +S32 C26 C26 C CR16 0 22.112 27.585 -18.778 +S32 C25 C25 C CR16 0 22.025 26.870 -19.957 +S32 C24 C24 C CR16 0 23.118 26.159 -20.390 +S32 C23 C23 C CR16 0 24.264 26.189 -19.633 +S32 O3 O3 O O -1 26.375 24.568 -17.900 +S32 H1 H1 H H 0 15.580 29.166 -10.350 +S32 H2 H2 H H 0 16.370 29.828 -6.719 +S32 H3 H3 H H 0 18.410 30.160 -7.970 +S32 H4 H4 H H 0 17.891 29.937 -10.141 +S32 H5 H5 H H 0 19.463 28.193 -7.582 +S32 H6 H6 H H 0 18.191 27.950 -6.628 +S32 H7 H7 H H 0 19.132 27.986 -10.208 +S32 H8 H8 H H 0 16.704 26.877 -11.193 +S32 H9 H9 H H 0 17.569 27.872 -12.060 +S32 H10 H10 H H 0 19.336 26.293 -12.120 +S32 H11 H11 H H 0 18.473 25.294 -11.246 +S32 H12 H12 H H 0 16.876 25.209 -13.053 +S32 H13 H13 H H 0 17.875 26.068 -13.918 +S32 H14 H14 H H 0 18.729 23.540 -12.960 +S32 H15 H15 H H 0 17.800 23.597 -14.237 +S32 H16 H16 H H 0 20.834 23.150 -13.593 +S32 H17 H17 H H 0 22.223 22.498 -15.227 +S32 H18 H18 H H 0 21.795 23.752 -16.080 +S32 H19 H19 H H 0 22.873 24.872 -13.955 +S32 H20 H20 H H 0 23.753 23.588 -14.102 +S32 H21 H21 H H 0 24.960 24.455 -15.663 +S32 H22 H22 H H 0 23.715 24.898 -16.510 +S32 H23 H23 H H 0 25.886 25.851 -14.026 +S32 H24 H24 H H 0 24.881 26.917 -13.444 +S32 H25 H25 H H 0 26.078 28.494 -15.006 +S32 H26 H26 H H 0 26.691 28.174 -13.585 +S32 H27 H27 H H 0 28.987 27.469 -13.559 +S32 H28 H28 H H 0 30.870 26.656 -14.668 +S32 H29 H29 H H 0 30.658 25.975 -16.892 +S32 H30 H30 H H 0 28.600 26.128 -17.917 +S32 H31 H31 H H 0 22.493 26.910 -15.649 +S32 H32 H32 H H 0 23.267 27.955 -14.755 +S32 H33 H33 H H 0 22.800 29.034 -16.712 +S32 H34 H34 H H 0 24.356 28.751 -16.756 +S32 H35 H35 H H 0 21.384 28.075 -18.467 +S32 H36 H36 H H 0 21.225 26.869 -20.458 +S32 H37 H37 H H 0 23.084 25.662 -21.191 +S32 H38 H38 H H 0 25.012 25.699 -19.930 loop_ _chem_comp_acedrg.comp_id @@ -188,10 +187,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -S32 N6 CU1 SING n 1.99 0.05 1.99 0.05 -S32 O3 CU1 SING n 2.2 0.02 2.2 0.02 -S32 CU1 N5 SING n 1.99 0.05 1.99 0.05 -S32 CU1 N4 SING n 1.99 0.05 1.99 0.05 +S32 N6 CU1 SINGLE n 2.01 0.07 2.01 0.07 +S32 O3 CU1 SINGLE n 2.04 0.21 2.04 0.21 +S32 CU1 N5 SINGLE n 2.01 0.07 2.01 0.07 +S32 CU1 N4 SINGLE n 2.01 0.07 2.01 0.07 S32 C25 C24 DOUBLE y 1.373 0.0137 1.373 0.0137 S32 C24 C23 SINGLE y 1.373 0.0197 1.373 0.0197 S32 C26 C25 SINGLE y 1.381 0.0133 1.381 0.0133 @@ -277,153 +276,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S32 N2 C1 O1 125.896 1.55 -S32 N2 C1 N1 108.208 1.50 -S32 O1 C1 N1 125.896 1.55 -S32 C4 N2 C1 113.758 1.58 -S32 C4 N2 H1 124.258 3.00 -S32 C1 N2 H1 121.984 3.00 -S32 C1 N1 C2 113.758 1.58 -S32 C1 N1 H2 121.984 3.00 -S32 C2 N1 H2 124.258 3.00 -S32 C4 C2 C3 108.476 3.00 -S32 C4 C2 N1 102.833 1.50 -S32 C4 C2 H3 110.728 1.50 -S32 C3 C2 N1 114.000 3.00 -S32 C3 C2 H3 110.608 1.50 -S32 N1 C2 H3 110.185 1.50 -S32 C5 C4 N2 114.000 3.00 -S32 C5 C4 C2 108.461 1.50 -S32 C5 C4 H4 110.742 1.50 -S32 N2 C4 C2 102.833 1.50 -S32 N2 C4 H4 110.185 1.50 -S32 C2 C4 H4 110.728 1.50 -S32 S1 C3 C2 106.405 3.00 -S32 S1 C3 H5 110.460 1.50 -S32 S1 C3 H6 110.460 1.50 -S32 C2 C3 H5 110.391 1.50 -S32 C2 C3 H6 110.391 1.50 -S32 H5 C3 H6 108.555 1.50 -S32 C5 S1 C3 89.912 3.00 -S32 C6 C5 C4 115.638 3.00 -S32 C6 C5 S1 112.468 3.00 -S32 C6 C5 H7 107.958 1.50 -S32 C4 C5 S1 104.439 3.00 -S32 C4 C5 H7 108.008 1.50 -S32 S1 C5 H7 107.905 1.50 -S32 C7 C6 C5 114.367 3.00 -S32 C7 C6 H8 108.645 1.50 -S32 C7 C6 H9 108.645 1.50 -S32 C5 C6 H8 108.636 1.50 -S32 C5 C6 H9 108.636 1.50 -S32 H8 C6 H9 107.591 1.50 -S32 C8 C7 C6 112.579 3.00 -S32 C8 C7 H10 108.661 1.50 -S32 C8 C7 H11 108.661 1.50 -S32 C6 C7 H10 109.093 1.50 -S32 C6 C7 H11 109.093 1.50 -S32 H10 C7 H11 107.572 1.94 -S32 C9 C8 C7 113.986 3.00 -S32 C9 C8 H12 108.843 1.50 -S32 C9 C8 H13 108.843 1.50 -S32 C7 C8 H12 108.606 1.80 -S32 C7 C8 H13 108.606 1.80 -S32 H12 C8 H13 107.566 1.82 -S32 C10 C9 C8 112.779 1.69 -S32 C10 C9 H14 108.933 1.50 -S32 C10 C9 H15 108.933 1.50 -S32 C8 C9 H14 108.951 1.50 -S32 C8 C9 H15 108.951 1.50 -S32 H14 C9 H15 107.827 1.56 -S32 O2 C10 N3 121.672 1.50 -S32 O2 C10 C9 121.605 1.50 -S32 N3 C10 C9 116.724 2.00 -S32 C11 N3 C10 124.354 3.00 -S32 C11 N3 H16 118.140 3.00 -S32 C10 N3 H16 117.506 3.00 -S32 C27 C11 N3 111.909 2.44 -S32 C27 C11 H17 109.341 1.50 -S32 C27 C11 H18 109.341 1.50 -S32 N3 C11 H17 108.989 1.50 -S32 N3 C11 H18 108.989 1.50 -S32 H17 C11 H18 107.932 1.94 -S32 C12 C27 C11 113.554 3.00 -S32 C12 C27 H19 108.948 1.50 -S32 C12 C27 H20 108.948 1.50 -S32 C11 C27 H19 108.968 1.50 -S32 C11 C27 H20 108.968 1.50 -S32 H19 C27 H20 107.601 2.35 -S32 N4 C12 C27 114.046 3.00 -S32 N4 C12 H21 108.829 1.76 -S32 N4 C12 H22 108.829 1.76 -S32 C27 C12 H21 108.861 1.50 -S32 C27 C12 H22 108.861 1.50 -S32 H21 C12 H22 107.637 1.50 -S32 N4 C13 C14 114.325 3.00 -S32 N4 C13 H23 108.350 1.50 -S32 N4 C13 H24 108.350 1.50 -S32 C14 C13 H23 108.636 1.50 -S32 C14 C13 H24 108.636 1.50 -S32 H23 C13 H24 107.729 1.50 -S32 C15 C14 C13 111.100 1.50 -S32 C15 C14 H25 109.126 1.50 -S32 C15 C14 H26 109.126 1.50 -S32 C13 C14 H25 109.564 1.50 -S32 C13 C14 H26 109.564 1.50 -S32 H25 C14 H26 107.895 1.50 -S32 N5 C15 C19 121.656 1.50 -S32 N5 C15 C14 116.715 1.50 -S32 C19 C15 C14 121.629 1.89 -S32 C18 C19 C15 119.320 1.50 -S32 C18 C19 H27 120.564 1.50 -S32 C15 C19 H27 120.117 1.50 -S32 C17 C18 C19 119.034 1.50 -S32 C17 C18 H28 120.498 1.50 -S32 C19 C18 H28 120.467 1.50 -S32 C16 C17 C18 118.416 1.50 -S32 C16 C17 H29 120.724 1.50 -S32 C18 C17 H29 120.859 1.50 -S32 C17 C16 N5 123.607 1.50 -S32 C17 C16 H30 118.470 1.50 -S32 N5 C16 H30 117.931 1.50 -S32 C16 N5 C15 117.958 1.50 -S32 C12 N4 C20 114.336 3.00 -S32 C12 N4 C13 114.336 3.00 -S32 C20 N4 C13 112.624 3.00 -S32 C21 C20 N4 114.325 3.00 -S32 C21 C20 H31 108.636 1.50 -S32 C21 C20 H32 108.636 1.50 -S32 N4 C20 H31 108.350 1.50 -S32 N4 C20 H32 108.350 1.50 -S32 H31 C20 H32 107.729 1.50 -S32 C22 C21 C20 111.100 1.50 -S32 C22 C21 H33 109.126 1.50 -S32 C22 C21 H34 109.126 1.50 -S32 C20 C21 H33 109.564 1.50 -S32 C20 C21 H34 109.564 1.50 -S32 H33 C21 H34 107.895 1.50 -S32 C26 C22 N6 121.656 1.50 -S32 C26 C22 C21 121.629 1.89 -S32 N6 C22 C21 116.715 1.50 -S32 C23 N6 C22 117.958 1.50 -S32 C25 C26 C22 119.320 1.50 -S32 C25 C26 H35 120.564 1.50 -S32 C22 C26 H35 120.117 1.50 -S32 C24 C25 C26 119.034 1.50 -S32 C24 C25 H36 120.498 1.50 -S32 C26 C25 H36 120.467 1.50 -S32 C25 C24 C23 118.416 1.50 -S32 C25 C24 H37 120.859 1.50 -S32 C23 C24 H37 120.724 1.50 -S32 C24 C23 N6 123.607 1.50 -S32 C24 C23 H38 118.470 1.50 -S32 N6 C23 H38 117.931 1.50 -S32 O3 CU1 N4 93.453 7.082 -S32 O3 CU1 N6 93.453 7.082 -S32 O3 CU1 N5 93.453 7.082 -S32 N4 CU1 N6 119.312 12.281 -S32 N4 CU1 N5 119.312 12.281 -S32 N6 CU1 N5 119.312 12.281 +S32 CU1 N6 C23 121.0210 5.0 +S32 CU1 N6 C22 121.0210 5.0 +S32 CU1 N5 C16 121.0210 5.0 +S32 CU1 N5 C15 121.0210 5.0 +S32 CU1 N4 C12 109.47 5.0 +S32 CU1 N4 C20 109.47 5.0 +S32 CU1 N4 C13 109.47 5.0 +S32 N2 C1 O1 125.896 1.55 +S32 N2 C1 N1 108.208 1.50 +S32 O1 C1 N1 125.896 1.55 +S32 C4 N2 C1 113.758 1.58 +S32 C4 N2 H1 124.258 3.00 +S32 C1 N2 H1 121.984 3.00 +S32 C1 N1 C2 113.758 1.58 +S32 C1 N1 H2 121.984 3.00 +S32 C2 N1 H2 124.258 3.00 +S32 C4 C2 C3 108.476 3.00 +S32 C4 C2 N1 102.833 1.50 +S32 C4 C2 H3 110.728 1.50 +S32 C3 C2 N1 114.000 3.00 +S32 C3 C2 H3 110.608 1.50 +S32 N1 C2 H3 110.185 1.50 +S32 C5 C4 N2 114.000 3.00 +S32 C5 C4 C2 108.461 1.50 +S32 C5 C4 H4 110.742 1.50 +S32 N2 C4 C2 102.833 1.50 +S32 N2 C4 H4 110.185 1.50 +S32 C2 C4 H4 110.728 1.50 +S32 S1 C3 C2 106.405 3.00 +S32 S1 C3 H5 110.460 1.50 +S32 S1 C3 H6 110.460 1.50 +S32 C2 C3 H5 110.391 1.50 +S32 C2 C3 H6 110.391 1.50 +S32 H5 C3 H6 108.555 1.50 +S32 C5 S1 C3 89.912 3.00 +S32 C6 C5 C4 115.638 3.00 +S32 C6 C5 S1 112.468 3.00 +S32 C6 C5 H7 107.958 1.50 +S32 C4 C5 S1 104.439 3.00 +S32 C4 C5 H7 108.008 1.50 +S32 S1 C5 H7 107.905 1.50 +S32 C7 C6 C5 114.367 3.00 +S32 C7 C6 H8 108.645 1.50 +S32 C7 C6 H9 108.645 1.50 +S32 C5 C6 H8 108.636 1.50 +S32 C5 C6 H9 108.636 1.50 +S32 H8 C6 H9 107.591 1.50 +S32 C8 C7 C6 112.579 3.00 +S32 C8 C7 H10 108.661 1.50 +S32 C8 C7 H11 108.661 1.50 +S32 C6 C7 H10 109.093 1.50 +S32 C6 C7 H11 109.093 1.50 +S32 H10 C7 H11 107.572 1.94 +S32 C9 C8 C7 113.986 3.00 +S32 C9 C8 H12 108.843 1.50 +S32 C9 C8 H13 108.843 1.50 +S32 C7 C8 H12 108.606 1.80 +S32 C7 C8 H13 108.606 1.80 +S32 H12 C8 H13 107.566 1.82 +S32 C10 C9 C8 112.779 1.69 +S32 C10 C9 H14 108.933 1.50 +S32 C10 C9 H15 108.933 1.50 +S32 C8 C9 H14 108.951 1.50 +S32 C8 C9 H15 108.951 1.50 +S32 H14 C9 H15 107.827 1.56 +S32 O2 C10 N3 121.672 1.50 +S32 O2 C10 C9 121.605 1.50 +S32 N3 C10 C9 116.724 2.00 +S32 C11 N3 C10 124.354 3.00 +S32 C11 N3 H16 118.140 3.00 +S32 C10 N3 H16 117.506 3.00 +S32 C27 C11 N3 111.909 2.44 +S32 C27 C11 H17 109.341 1.50 +S32 C27 C11 H18 109.341 1.50 +S32 N3 C11 H17 108.989 1.50 +S32 N3 C11 H18 108.989 1.50 +S32 H17 C11 H18 107.932 1.94 +S32 C12 C27 C11 113.554 3.00 +S32 C12 C27 H19 108.948 1.50 +S32 C12 C27 H20 108.948 1.50 +S32 C11 C27 H19 108.968 1.50 +S32 C11 C27 H20 108.968 1.50 +S32 H19 C27 H20 107.601 2.35 +S32 N4 C12 C27 114.046 3.00 +S32 N4 C12 H21 108.829 1.76 +S32 N4 C12 H22 108.829 1.76 +S32 C27 C12 H21 108.861 1.50 +S32 C27 C12 H22 108.861 1.50 +S32 H21 C12 H22 107.637 1.50 +S32 N4 C13 C14 114.325 3.00 +S32 N4 C13 H23 108.350 1.50 +S32 N4 C13 H24 108.350 1.50 +S32 C14 C13 H23 108.636 1.50 +S32 C14 C13 H24 108.636 1.50 +S32 H23 C13 H24 107.729 1.50 +S32 C15 C14 C13 111.100 1.50 +S32 C15 C14 H25 109.126 1.50 +S32 C15 C14 H26 109.126 1.50 +S32 C13 C14 H25 109.564 1.50 +S32 C13 C14 H26 109.564 1.50 +S32 H25 C14 H26 107.895 1.50 +S32 N5 C15 C19 121.656 1.50 +S32 N5 C15 C14 116.715 1.50 +S32 C19 C15 C14 121.629 1.89 +S32 C18 C19 C15 119.320 1.50 +S32 C18 C19 H27 120.564 1.50 +S32 C15 C19 H27 120.117 1.50 +S32 C17 C18 C19 119.034 1.50 +S32 C17 C18 H28 120.498 1.50 +S32 C19 C18 H28 120.467 1.50 +S32 C16 C17 C18 118.416 1.50 +S32 C16 C17 H29 120.724 1.50 +S32 C18 C17 H29 120.859 1.50 +S32 C17 C16 N5 123.607 1.50 +S32 C17 C16 H30 118.470 1.50 +S32 N5 C16 H30 117.931 1.50 +S32 C16 N5 C15 117.958 1.50 +S32 C12 N4 C20 114.336 3.00 +S32 C12 N4 C13 114.336 3.00 +S32 C20 N4 C13 112.624 3.00 +S32 C21 C20 N4 114.325 3.00 +S32 C21 C20 H31 108.636 1.50 +S32 C21 C20 H32 108.636 1.50 +S32 N4 C20 H31 108.350 1.50 +S32 N4 C20 H32 108.350 1.50 +S32 H31 C20 H32 107.729 1.50 +S32 C22 C21 C20 111.100 1.50 +S32 C22 C21 H33 109.126 1.50 +S32 C22 C21 H34 109.126 1.50 +S32 C20 C21 H33 109.564 1.50 +S32 C20 C21 H34 109.564 1.50 +S32 H33 C21 H34 107.895 1.50 +S32 C26 C22 N6 121.656 1.50 +S32 C26 C22 C21 121.629 1.89 +S32 N6 C22 C21 116.715 1.50 +S32 C23 N6 C22 117.958 1.50 +S32 C25 C26 C22 119.320 1.50 +S32 C25 C26 H35 120.564 1.50 +S32 C22 C26 H35 120.117 1.50 +S32 C24 C25 C26 119.034 1.50 +S32 C24 C25 H36 120.498 1.50 +S32 C26 C25 H36 120.467 1.50 +S32 C25 C24 C23 118.416 1.50 +S32 C25 C24 H37 120.859 1.50 +S32 C23 C24 H37 120.724 1.50 +S32 C24 C23 N6 123.607 1.50 +S32 C24 C23 H38 118.470 1.50 +S32 N6 C23 H38 117.931 1.50 +S32 O3 CU1 N4 99.48 10.45 +S32 O3 CU1 N6 99.48 10.45 +S32 O3 CU1 N5 99.48 10.45 +S32 N4 CU1 N6 115.52 14.69 +S32 N4 CU1 N5 115.52 14.69 +S32 N6 CU1 N5 115.52 14.69 loop_ _chem_comp_tor.comp_id @@ -435,54 +441,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -S32 sp3_sp3_88 C6 C7 C8 C9 180.000 10.0 3 -S32 sp3_sp3_79 C7 C8 C9 C10 180.000 10.0 3 -S32 sp2_sp3_32 O2 C10 C9 C8 120.000 20.0 6 -S32 sp2_sp2_45 C9 C10 N3 C11 180.000 5.0 2 -S32 sp2_sp2_48 O2 C10 N3 H16 180.000 5.0 2 -S32 sp2_sp3_20 C10 N3 C11 C27 120.000 20.0 6 -S32 sp3_sp3_61 N3 C11 C27 C12 180.000 10.0 3 -S32 sp3_sp3_40 N4 C12 C27 C11 180.000 10.0 3 -S32 sp3_sp3_34 C27 C12 N4 C20 180.000 10.0 3 -S32 sp3_sp3_70 N4 C13 C14 C15 180.000 10.0 3 -S32 sp3_sp3_55 C14 C13 N4 C12 180.000 10.0 3 -S32 sp2_sp2_17 N1 C1 N2 C4 0.000 5.0 1 -S32 sp2_sp2_20 O1 C1 N2 H1 0.000 5.0 1 -S32 sp2_sp2_49 N2 C1 N1 C2 0.000 5.0 1 -S32 sp2_sp2_52 O1 C1 N1 H2 0.000 5.0 1 -S32 sp2_sp3_26 N5 C15 C14 C13 -90.000 20.0 6 -S32 const_41 N5 C15 C19 C18 0.000 0.0 1 -S32 const_44 C14 C15 C19 H27 0.000 0.0 1 -S32 const_sp2_sp2_1 C19 C15 N5 C16 0.000 0.0 1 -S32 const_13 C17 C18 C19 C15 0.000 0.0 1 -S32 const_16 H28 C18 C19 H27 0.000 0.0 1 -S32 const_sp2_sp2_9 C16 C17 C18 C19 0.000 0.0 1 -S32 const_12 H29 C17 C18 H28 0.000 0.0 1 -S32 const_sp2_sp2_5 N5 C16 C17 C18 0.000 0.0 1 -S32 const_sp2_sp2_8 H30 C16 C17 H29 0.000 0.0 1 -S32 const_sp2_sp2_3 C17 C16 N5 C15 0.000 0.0 1 -S32 sp3_sp3_50 C21 C20 N4 C12 -60.000 10.0 3 -S32 sp3_sp3_25 N4 C20 C21 C22 180.000 10.0 3 -S32 sp2_sp3_14 C26 C22 C21 C20 -90.000 20.0 6 -S32 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 -S32 const_39 C26 C22 N6 C23 0.000 0.0 1 -S32 const_21 N6 C22 C26 C25 0.000 0.0 1 -S32 const_24 C21 C22 C26 H35 0.000 0.0 1 -S32 const_37 C24 C23 N6 C22 0.000 0.0 1 -S32 const_25 C24 C25 C26 C22 0.000 0.0 1 -S32 const_28 H36 C25 C26 H35 0.000 0.0 1 -S32 const_29 C23 C24 C25 C26 0.000 0.0 1 -S32 const_32 H37 C24 C25 H36 0.000 0.0 1 -S32 const_33 N6 C23 C24 C25 0.000 0.0 1 -S32 const_36 H38 C23 C24 H37 0.000 0.0 1 -S32 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 -S32 sp3_sp3_1 C3 C2 C4 C5 60.000 10.0 3 -S32 sp3_sp3_115 C4 C2 C3 S1 180.000 10.0 3 -S32 sp3_sp3_14 N2 C4 C5 C6 -60.000 10.0 3 -S32 sp3_sp3_22 C2 C3 S1 C5 -60.000 10.0 3 -S32 sp3_sp3_20 C6 C5 S1 C3 -60.000 10.0 3 -S32 sp3_sp3_106 C4 C5 C6 C7 180.000 10.0 3 -S32 sp3_sp3_97 C5 C6 C7 C8 180.000 10.0 3 +S32 sp3_sp3_1 C6 C7 C8 C9 180.000 10.0 3 +S32 sp3_sp3_2 C7 C8 C9 C10 180.000 10.0 3 +S32 sp2_sp3_1 O2 C10 C9 C8 120.000 20.0 6 +S32 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +S32 sp2_sp3_2 C10 N3 C11 C27 120.000 20.0 6 +S32 sp3_sp3_3 N3 C11 C27 C12 180.000 10.0 3 +S32 sp3_sp3_4 N4 C12 C27 C11 180.000 10.0 3 +S32 sp3_sp3_5 C27 C12 N4 C20 180.000 10.0 3 +S32 sp3_sp3_6 N4 C13 C14 C15 180.000 10.0 3 +S32 sp3_sp3_7 C14 C13 N4 C12 180.000 10.0 3 +S32 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +S32 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +S32 sp2_sp3_3 N5 C15 C14 C13 -90.000 20.0 6 +S32 const_0 C14 C15 C19 C18 180.000 0.0 1 +S32 const_1 C14 C15 N5 C16 180.000 0.0 1 +S32 const_2 C17 C18 C19 C15 0.000 0.0 1 +S32 const_3 C16 C17 C18 C19 0.000 0.0 1 +S32 const_4 N5 C16 C17 C18 0.000 0.0 1 +S32 const_5 C17 C16 N5 C15 0.000 0.0 1 +S32 sp3_sp3_8 C21 C20 N4 C12 -60.000 10.0 3 +S32 sp3_sp3_9 N4 C20 C21 C22 180.000 10.0 3 +S32 sp2_sp3_4 C26 C22 C21 C20 -90.000 20.0 6 +S32 sp2_sp3_5 C1 N2 C4 C5 120.000 20.0 6 +S32 const_6 C21 C22 N6 C23 180.000 0.0 1 +S32 const_7 C21 C22 C26 C25 180.000 0.0 1 +S32 const_8 C24 C23 N6 C22 0.000 0.0 1 +S32 const_9 C24 C25 C26 C22 0.000 0.0 1 +S32 const_10 C23 C24 C25 C26 0.000 0.0 1 +S32 const_11 N6 C23 C24 C25 0.000 0.0 1 +S32 sp2_sp3_6 C1 N1 C2 C4 0.000 20.0 6 +S32 sp3_sp3_10 C3 C2 C4 C5 60.000 10.0 3 +S32 sp3_sp3_11 C4 C2 C3 S1 180.000 10.0 3 +S32 sp3_sp3_12 N2 C4 C5 C6 -60.000 10.0 3 +S32 sp3_sp3_13 C2 C3 S1 C5 -60.000 10.0 3 +S32 sp3_sp3_14 C6 C5 S1 C3 -60.000 10.0 3 +S32 sp3_sp3_15 C4 C5 C6 C7 180.000 10.0 3 +S32 sp3_sp3_16 C5 C6 C7 C8 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -502,6 +497,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +S32 plan-8 CU1 0.060 +S32 plan-8 N6 0.060 +S32 plan-8 C23 0.060 +S32 plan-8 C22 0.060 +S32 plan-9 CU1 0.060 +S32 plan-9 N5 0.060 +S32 plan-9 C16 0.060 +S32 plan-9 C15 0.060 S32 plan-1 C14 0.020 S32 plan-1 C15 0.020 S32 plan-1 C16 0.020 @@ -578,14 +581,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -S32 acedrg 290 "dictionary generator" -S32 acedrg_database 12 "data source" -S32 rdkit 2019.09.1 "Chemoinformatics tool" -S32 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S32 servalcat 0.4.62 'optimization tool' +S32 acedrg 311 'dictionary generator' +S32 'acedrg_database' 12 'data source' +S32 rdkit 2019.09.1 'Chemoinformatics tool' +S32 servalcat 0.4.93 'optimization tool' +S32 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/S3F.cif b/s/S3F.cif index d4f34a25a1..b1d57c5735 100644 --- a/s/S3F.cif +++ b/s/S3F.cif @@ -13,20 +13,21 @@ data_comp_S3F loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S3F S2 S S -2.00 13.592 1.560 -16.333 -S3F FE2 FE FE 0.00 13.624 1.237 -18.581 -S3F S3 S S -2.00 13.943 3.223 -19.633 -S3F FE3 FE FE 0.00 14.615 3.254 -17.465 -S3F S1 S S -2.00 11.467 0.579 -18.842 -S3F FE1 FE FE 0.00 11.446 2.132 -17.086 -S3F O1 O O -2.00 11.351 3.502 -15.643 -S3F FE4 FE FE 0.00 10.303 2.310 -19.658 +S3F S2 S2 S S -2.00 13.592 1.560 -16.333 +S3F FE2 FE2 FE FE 0.00 13.624 1.237 -18.581 +S3F S3 S3 S S -2.00 13.943 3.223 -19.633 +S3F FE3 FE3 FE FE 0.00 14.615 3.254 -17.465 +S3F S1 S1 S S -2.00 11.467 0.578 -18.842 +S3F FE1 FE1 FE FE 0.00 11.446 2.132 -17.086 +S3F O1 O1 O O -1 11.351 3.502 -15.643 +S3F FE4 FE4 FE FE 0.00 10.304 2.310 -19.658 loop_ _chem_comp_bond.comp_id @@ -52,11 +53,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -S3F acedrg 302 'dictionary generator' +S3F acedrg 311 'dictionary generator' S3F 'acedrg_database' 12 'data source' S3F rdkit 2019.09.1 'Chemoinformatics tool' -S3F servalcat 0.4.92 'optimization tool' -S3F metalCoord 0.1.51 'metal coordination analysis' +S3F metalCoord 0.1.63 'metal coordination analysis' +S3F servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -65,10 +66,10 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S3F S2 FE1 S1 90.0 5.0 -S3F S2 FE1 O1 90.0 5.0 -S3F S1 FE1 O1 180.0 5.0 -S3F S2 FE2 S3 109.495 7.609 -S3F S2 FE2 S1 109.495 7.609 -S3F S3 FE2 S1 109.495 7.609 -S3F S2 FE3 S3 109.495 7.609 +S3F S2 FE1 S1 90.0 5.0 +S3F S2 FE1 O1 90.0 5.0 +S3F S1 FE1 O1 180.0 5.0 +S3F S2 FE2 S3 109.5 7.61 +S3F S2 FE2 S1 109.5 7.61 +S3F S3 FE2 S1 109.5 7.61 +S3F S2 FE3 S3 109.5 7.61 diff --git a/s/S5Q.cif b/s/S5Q.cif index ef6fbe088d..a80ff82bbf 100644 --- a/s/S5Q.cif +++ b/s/S5Q.cif @@ -13,30 +13,31 @@ data_comp_S5Q loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S5Q S4B S S -2.00 -13.198 1.651 52.819 -S5Q FE8 FE FE 0.00 -14.166 1.902 50.404 -S5Q FE5 FE FE 0.00 -15.321 2.528 53.031 -S5Q S3A S S -2.00 -16.013 3.438 55.067 -S5Q FE7 FE FE 0.00 -14.425 -0.248 52.348 -S5Q S5A S S -2.00 -14.279 -2.064 53.794 -S5Q S3B S S -2.00 -15.266 -0.379 50.183 -S5Q FE6 FE FE 0.00 -16.688 0.879 51.388 -S5Q S2B S S -2.00 -18.835 0.383 50.941 -S5Q S1B S S -2.00 -16.326 3.066 51.010 -S5Q CX C C -4.00 -16.296 0.484 53.291 -S5Q FE4 FE FE 0.00 -16.936 1.391 54.938 -S5Q S1A S S -2.00 -19.172 1.603 54.815 -S5Q S4A S S -2.00 -16.283 0.084 56.648 -S5Q FE1 FE FE 0.00 -18.208 -0.352 55.482 -S5Q FE3 FE FE 0.00 -16.241 -1.217 54.715 -S5Q S2A S S -2.00 -18.252 -2.127 54.018 -S5Q FE2 FE FE 0.00 -18.532 0.028 53.229 +S5Q S4B S4B S S -2.00 -13.243 1.582 52.757 +S5Q FE8 FE8 FE FE 0.00 -14.090 1.841 50.416 +S5Q FE5 FE5 FE FE 0.00 -15.379 2.242 53.010 +S5Q S3A S3A S S -2.00 -15.872 3.390 54.882 +S5Q FE7 FE7 FE FE 0.00 -14.719 -0.099 52.511 +S5Q S5A S5A S S -2.00 -14.367 -1.948 53.746 +S5Q S3B S3B S S -2.00 -15.187 -0.407 50.332 +S5Q FE6 FE6 FE FE 0.00 -16.687 0.904 51.379 +S5Q S2B S2B S S -2.00 -18.855 0.339 51.163 +S5Q S1B S1B S S -2.00 -16.168 3.072 51.073 +S5Q CX CX C C -4.00 -16.371 0.590 53.272 +S5Q FE4 FE4 FE FE 0.00 -16.925 1.401 54.952 +S5Q S1A S1A S S -2.00 -19.170 1.460 54.802 +S5Q S4A S4A S S -2.00 -16.199 -0.051 56.511 +S5Q FE1 FE1 FE FE 0.00 -18.275 -0.448 55.650 +S5Q FE3 FE3 FE FE 0.00 -16.261 -0.955 54.451 +S5Q S2A S2A S S -2.00 -18.174 -2.071 54.048 +S5Q FE2 FE2 FE FE 0.00 -18.242 0.054 53.310 loop_ _chem_comp_bond.comp_id @@ -48,46 +49,46 @@ _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd S5Q S4B FE8 SING 2.36 0.12 2.36 0.12 -S5Q S4B FE5 SING 2.33 0.04 2.33 0.04 -S5Q S4B FE7 SING 2.33 0.04 2.33 0.04 +S5Q S4B FE5 SING 2.25 0.01 2.25 0.01 +S5Q S4B FE7 SING 2.25 0.01 2.25 0.01 S5Q FE8 S3B SING 2.36 0.12 2.36 0.12 S5Q FE8 S1B SING 2.36 0.12 2.36 0.12 -S5Q FE5 S3A SING 2.33 0.04 2.33 0.04 -S5Q FE5 S1B SING 2.33 0.04 2.33 0.04 -S5Q FE5 CX SING 2.0 0.13 2.0 0.13 +S5Q FE5 S3A SING 2.25 0.01 2.25 0.01 +S5Q FE5 S1B SING 2.25 0.01 2.25 0.01 +S5Q FE5 CX SING 2.04 0.06 2.04 0.06 S5Q S3A FE4 SING 2.25 0.01 2.25 0.01 -S5Q FE7 S5A SING 2.33 0.04 2.33 0.04 -S5Q FE7 S3B SING 2.33 0.04 2.33 0.04 -S5Q FE7 CX SING 2.0 0.13 2.0 0.13 -S5Q S5A FE3 SING 2.33 0.04 2.33 0.04 +S5Q FE7 S5A SING 2.25 0.01 2.25 0.01 +S5Q FE7 S3B SING 2.25 0.01 2.25 0.01 +S5Q FE7 CX SING 2.04 0.06 2.04 0.06 +S5Q S5A FE3 SING 2.25 0.01 2.25 0.01 S5Q S3B FE6 SING 2.25 0.01 2.25 0.01 S5Q FE6 S2B SING 2.25 0.01 2.25 0.01 S5Q FE6 S1B SING 2.25 0.01 2.25 0.01 S5Q FE6 CX SING 2.04 0.06 2.04 0.06 -S5Q S2B FE2 SING 2.33 0.04 2.33 0.04 +S5Q S2B FE2 SING 2.25 0.01 2.25 0.01 S5Q CX FE4 SING 2.04 0.06 2.04 0.06 -S5Q CX FE3 SING 2.0 0.13 2.0 0.13 -S5Q CX FE2 SING 2.0 0.13 2.0 0.13 +S5Q CX FE3 SING 2.04 0.06 2.04 0.06 +S5Q CX FE2 SING 2.04 0.06 2.04 0.06 S5Q FE4 S1A SING 2.25 0.01 2.25 0.01 S5Q FE4 S4A SING 2.25 0.01 2.25 0.01 S5Q S1A FE1 SING 2.27 0.04 2.27 0.04 -S5Q S1A FE2 SING 2.33 0.04 2.33 0.04 +S5Q S1A FE2 SING 2.25 0.01 2.25 0.01 S5Q S4A FE1 SING 2.28 0.04 2.28 0.04 -S5Q S4A FE3 SING 2.33 0.04 2.33 0.04 +S5Q S4A FE3 SING 2.25 0.01 2.25 0.01 S5Q FE1 S2A SING 2.28 0.04 2.28 0.04 -S5Q FE3 S2A SING 2.33 0.04 2.33 0.04 -S5Q S2A FE2 SING 2.33 0.04 2.33 0.04 +S5Q FE3 S2A SING 2.25 0.01 2.25 0.01 +S5Q S2A FE2 SING 2.25 0.01 2.25 0.01 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -S5Q acedrg 302 'dictionary generator' +S5Q acedrg 311 'dictionary generator' S5Q 'acedrg_database' 12 'data source' S5Q rdkit 2019.09.1 'Chemoinformatics tool' -S5Q servalcat 0.4.92 'optimization tool' -S5Q metalCoord 0.1.51 'metal coordination analysis' +S5Q metalCoord 0.1.63 'metal coordination analysis' +S5Q servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -96,45 +97,45 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -S5Q S2A FE1 S1A 109.495 7.609 -S5Q S2A FE1 S4A 109.495 7.609 -S5Q S1A FE1 S4A 109.495 7.609 -S5Q S2B FE2 S2A 120.001 5.0 -S5Q S2B FE2 CX 90.0 5.0 -S5Q S2B FE2 S1A 120.001 5.0 -S5Q S2A FE2 CX 90.0 5.0 -S5Q S2A FE2 S1A 119.999 5.0 -S5Q CX FE2 S1A 90.0 5.0 -S5Q S2A FE3 S5A 120.001 5.0 -S5Q S2A FE3 CX 90.0 5.0 -S5Q S2A FE3 S4A 119.999 5.0 -S5Q S5A FE3 CX 90.0 5.0 -S5Q S5A FE3 S4A 120.001 5.0 -S5Q CX FE3 S4A 90.0 5.0 -S5Q S3A FE4 CX 109.471 5.0 -S5Q S3A FE4 S1A 109.471 5.0 -S5Q S3A FE4 S4A 109.471 5.0 -S5Q CX FE4 S1A 109.471 5.0 -S5Q CX FE4 S4A 109.471 5.0 -S5Q S1A FE4 S4A 109.471 5.0 -S5Q S1B FE5 S3A 120.001 5.0 -S5Q S1B FE5 CX 90.0 5.0 -S5Q S1B FE5 S4B 119.999 5.0 -S5Q S3A FE5 CX 90.0 5.0 -S5Q S3A FE5 S4B 120.001 5.0 -S5Q CX FE5 S4B 90.0 5.0 -S5Q S3B FE6 S2B 109.471 5.0 -S5Q S3B FE6 S1B 109.471 5.0 -S5Q S3B FE6 CX 109.471 5.0 -S5Q S2B FE6 S1B 109.471 5.0 -S5Q S2B FE6 CX 109.471 5.0 -S5Q S1B FE6 CX 109.471 5.0 -S5Q S3B FE7 S5A 120.001 5.0 -S5Q S3B FE7 CX 90.0 5.0 -S5Q S3B FE7 S4B 119.999 5.0 -S5Q S5A FE7 CX 90.0 5.0 -S5Q S5A FE7 S4B 120.001 5.0 -S5Q CX FE7 S4B 90.0 5.0 -S5Q S3B FE8 S1B 90.0 5.0 -S5Q S3B FE8 S4B 90.0 5.0 -S5Q S1B FE8 S4B 90.0 5.0 +S5Q S2A FE1 S1A 109.5 7.61 +S5Q S2A FE1 S4A 109.5 7.61 +S5Q S1A FE1 S4A 109.5 7.61 +S5Q S2B FE2 S2A 109.47 5.0 +S5Q S2B FE2 CX 109.47 5.0 +S5Q S2B FE2 S1A 109.47 5.0 +S5Q S2A FE2 CX 109.47 5.0 +S5Q S2A FE2 S1A 109.47 5.0 +S5Q CX FE2 S1A 109.47 5.0 +S5Q S2A FE3 S5A 109.47 5.0 +S5Q S2A FE3 CX 109.47 5.0 +S5Q S2A FE3 S4A 109.47 5.0 +S5Q S5A FE3 CX 109.47 5.0 +S5Q S5A FE3 S4A 109.47 5.0 +S5Q CX FE3 S4A 109.47 5.0 +S5Q S3A FE4 CX 109.47 5.0 +S5Q S3A FE4 S1A 109.47 5.0 +S5Q S3A FE4 S4A 109.47 5.0 +S5Q CX FE4 S1A 109.47 5.0 +S5Q CX FE4 S4A 109.47 5.0 +S5Q S1A FE4 S4A 109.47 5.0 +S5Q S1B FE5 S3A 109.47 5.0 +S5Q S1B FE5 CX 109.47 5.0 +S5Q S1B FE5 S4B 109.47 5.0 +S5Q S3A FE5 CX 109.47 5.0 +S5Q S3A FE5 S4B 109.47 5.0 +S5Q CX FE5 S4B 109.47 5.0 +S5Q S3B FE6 S2B 109.47 5.0 +S5Q S3B FE6 S1B 109.47 5.0 +S5Q S3B FE6 CX 109.47 5.0 +S5Q S2B FE6 S1B 109.47 5.0 +S5Q S2B FE6 CX 109.47 5.0 +S5Q S1B FE6 CX 109.47 5.0 +S5Q S3B FE7 S5A 109.47 5.0 +S5Q S3B FE7 CX 109.47 5.0 +S5Q S3B FE7 S4B 109.47 5.0 +S5Q S5A FE7 CX 109.47 5.0 +S5Q S5A FE7 S4B 109.47 5.0 +S5Q CX FE7 S4B 109.47 5.0 +S5Q S3B FE8 S1B 90.0 5.0 +S5Q S3B FE8 S4B 90.0 5.0 +S5Q S1B FE8 S4B 90.0 5.0 diff --git a/s/S5T.cif b/s/S5T.cif index 85a18b922b..ec9143b456 100644 --- a/s/S5T.cif +++ b/s/S5T.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level S5T S5T "Monolacunary Keggin (STA)" NON-POLYMER 40 40 . data_comp_S5T - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,57 +20,57 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -S5T W1 W1 W W 11.00 -11.878 -7.685 -27.979 -S5T W1E W1E W W 11.00 -9.481 -4.269 -31.998 -S5T W2 W2 W W 11.00 -12.983 -4.748 -28.426 -S5T W2E W2E W W 11.00 -8.119 -4.632 -29.876 -S5T W3 W3 W W 11.00 -13.419 -6.996 -30.648 -S5T W3E W3E W W 11.00 -8.479 -6.636 -31.546 -S5T W4 W4 W W 11.00 -11.953 -3.234 -30.285 -S5T W5 W5 W W 11.00 -12.353 -5.523 -32.436 -S5T W5E W5E W W 11.00 -9.816 -8.549 -29.396 -S5T W6 W6 W W 11.00 -11.383 -7.852 -32.049 -S5T W7 W7 W W 11.00 -10.647 -3.569 -28.127 -S5T O3 O3 O O -2 -13.447 -3.370 -29.393 -S5T O2 O2 O O -2 -12.723 -4.023 -31.634 -S5T O1 O1 O O -2 -13.900 -5.740 -29.534 -S5T O10 O10 O O -2 -14.443 -4.542 -27.502 -S5T O11 O11 O O -2 -15.036 -7.630 -30.546 -S5T O12 O12 O O -2 -13.018 -8.577 -27.013 -S5T O13 O13 O O -2 -13.061 -4.843 -33.873 -S5T O14 O14 O O -2 -12.560 -1.754 -30.971 -S5T O15 O15 O O -2 -13.950 -6.105 -32.048 -S5T O16 O16 O O -2 -11.190 -2.225 -29.090 -S5T O17 O17 O O -2 -12.993 -8.378 -31.624 -S5T O18 O18 O O -2 -11.006 -7.567 -26.477 -S5T O1E O1E O O -2 -7.164 -5.779 -30.784 -S5T O20 O20 O O -2 -11.047 -9.181 -28.329 -S5T O21 O21 O OC -1 -11.474 -4.588 -29.285 -S5T O22 O22 O OC -1 -11.811 -6.472 -31.074 -S5T O23 O23 O O -2 -11.989 -6.931 -33.399 -S5T O2E O2E O O -2 -8.684 -8.538 -28.074 -S5T O3E O3E O O -2 -7.812 -5.698 -28.538 -S5T O4 O4 O OC -1 -10.506 -7.023 -28.858 -S5T O5 O5 O O -2 -11.281 -9.207 -33.136 -S5T O6 O6 O O -2 -10.122 -2.368 -26.983 -S5T O7 O7 O O -2 -12.183 -3.679 -27.303 -S5T O7E O7E O O -2 -9.038 -3.591 -28.812 -S5T O8 O8 O O -2 -12.666 -6.199 -27.502 -S5T O8E O8E O O -2 -8.131 -3.509 -31.206 -S5T O9 O9 O O -2 -13.048 -7.950 -29.242 -S5T O9E O9E O O -2 -8.486 -5.444 -32.820 -S5T O10E O10E O O -2 -6.664 -3.820 -29.377 -S5T O11E O11E O O -2 -7.298 -7.538 -32.451 -S5T O12E O12E O O -2 -9.173 -3.170 -33.311 -S5T O13E O13E O O -2 -9.223 -10.169 -29.621 -S5T O15E O15E O O -2 -8.507 -7.944 -30.385 -S5T O16E O16E O O -2 -10.127 -4.726 -26.939 -S5T O17E O17E O O -2 -9.718 -7.490 -32.434 -S5T O18E O18E O O -2 -10.560 -3.074 -31.324 -S5T O19E O19E O OC -1 -9.431 -5.445 -30.701 -S5T O20E O20E O O -2 -10.847 -4.808 -32.936 -S5T O23E O23E O O -2 -10.759 -8.909 -30.817 -S5T SI1 SI1 SI SI 0 -10.797 -5.884 -29.965 +S5T W2 W2 W W 11.00 -12.996 -4.835 -28.398 +S5T W4 W4 W W 11.00 -11.976 -3.254 -30.342 +S5T W5 W5 W W 11.00 -12.377 -5.387 -32.377 +S5T W3 W3 W W 11.00 -13.421 -6.971 -30.461 +S5T W1 W1 W W 11.00 -11.896 -7.599 -27.948 +S5T W7 W7 W W 11.00 -10.562 -3.669 -28.091 +S5T W6 W6 W W 11.00 -11.341 -7.839 -31.959 +S5T W2E W2E W W 11.00 -8.221 -4.637 -29.775 +S5T W3E W3E W W 11.00 -8.613 -6.657 -31.551 +S5T W5E W5E W W 11.00 -9.790 -8.476 -29.462 +S5T W1E W1E W W 11.00 -9.673 -4.207 -31.995 +S5T O3 O3 O O -2 -13.362 -3.394 -29.301 +S5T O2 O2 O O -2 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168.317 7.426 -S5T O20 W1 O9 89.679 6.998 -S5T O4 W1 O8 89.679 6.998 -S5T O4 W1 O9 89.679 6.998 -S5T O8 W1 O9 89.679 6.998 -S5T O20E W1E O9E 89.679 6.998 -S5T O20E W1E O19E 89.679 6.998 -S5T O20E W1E O12E 89.679 6.998 -S5T O20E W1E O18E 89.679 6.998 -S5T O20E W1E O8E 168.941 8.321 -S5T O9E W1E O19E 89.679 6.998 -S5T O9E W1E O12E 89.679 6.998 -S5T O9E W1E O18E 168.941 8.321 -S5T O9E W1E O8E 89.679 6.998 -S5T O19E W1E O12E 168.317 7.426 -S5T O19E W1E O18E 89.679 6.998 -S5T O19E W1E O8E 89.679 6.998 -S5T O12E W1E O18E 89.679 6.998 -S5T O12E W1E O8E 89.679 6.998 -S5T O18E W1E O8E 89.679 6.998 -S5T O1 W2 O8 89.679 6.998 -S5T O1 W2 O3 89.679 6.998 -S5T O1 W2 O10 89.679 6.998 -S5T O1 W2 O21 89.679 6.998 -S5T O1 W2 O7 168.941 8.321 -S5T O8 W2 O3 168.941 8.321 -S5T O8 W2 O10 89.679 6.998 -S5T O8 W2 O21 89.679 6.998 -S5T O8 W2 O7 89.679 6.998 -S5T O3 W2 O10 89.679 6.998 -S5T O3 W2 O21 89.679 6.998 -S5T O3 W2 O7 89.679 6.998 -S5T O10 W2 O21 168.317 7.426 -S5T O10 W2 O7 89.679 6.998 -S5T O21 W2 O7 89.679 6.998 -S5T O1E W2E O19E 89.679 6.998 -S5T O1E W2E O8E 89.679 6.998 -S5T O1E W2E O3E 89.679 6.998 -S5T O1E W2E O7E 168.941 8.321 -S5T O1E W2E O10E 89.679 6.998 -S5T O19E W2E O8E 89.679 6.998 -S5T O19E W2E O3E 89.679 6.998 -S5T O19E W2E O7E 89.679 6.998 -S5T O19E W2E O10E 168.941 8.321 -S5T O8E W2E O3E 168.317 7.426 -S5T O8E W2E O7E 89.679 6.998 -S5T O8E W2E O10E 89.679 6.998 -S5T O3E W2E O7E 89.679 6.998 -S5T O3E W2E O10E 89.679 6.998 -S5T O7E W2E O10E 89.679 6.998 -S5T O11 W3 O15 89.679 6.998 -S5T O11 W3 O17 89.679 6.998 -S5T O11 W3 O22 168.941 8.321 -S5T O11 W3 O1 89.679 6.998 -S5T O11 W3 O9 89.679 6.998 -S5T O15 W3 O17 89.679 6.998 -S5T O15 W3 O22 89.679 6.998 -S5T O15 W3 O1 89.679 6.998 -S5T O15 W3 O9 168.941 8.321 -S5T O17 W3 O22 89.679 6.998 -S5T O17 W3 O1 168.317 7.426 -S5T O17 W3 O9 89.679 6.998 -S5T O22 W3 O1 89.679 6.998 -S5T O22 W3 O9 89.679 6.998 -S5T O1 W3 O9 89.679 6.998 -S5T O1E W3E O9E 89.679 6.998 -S5T O1E W3E O11E 89.679 6.998 -S5T O1E W3E O15E 89.679 6.998 -S5T O1E W3E O17E 168.941 8.321 -S5T O1E W3E O19E 89.679 6.998 -S5T O9E W3E O11E 89.679 6.998 -S5T O9E W3E O15E 168.941 8.321 -S5T O9E W3E O17E 89.679 6.998 -S5T O9E W3E O19E 89.679 6.998 -S5T O11E W3E O15E 89.679 6.998 -S5T O11E W3E O17E 89.679 6.998 -S5T O11E W3E O19E 168.317 7.426 -S5T O15E W3E O17E 89.679 6.998 -S5T O15E W3E O19E 89.679 6.998 -S5T O17E W3E O19E 89.679 6.998 -S5T O2 W4 O14 89.679 6.998 -S5T O2 W4 O18E 89.679 6.998 -S5T O2 W4 O3 89.679 6.998 -S5T O2 W4 O16 168.941 8.321 -S5T O2 W4 O21 89.679 6.998 -S5T O14 W4 O18E 89.679 6.998 -S5T O14 W4 O3 89.679 6.998 -S5T O14 W4 O16 89.679 6.998 -S5T O14 W4 O21 168.941 8.321 -S5T O18E W4 O3 168.317 7.426 -S5T O18E W4 O16 89.679 6.998 -S5T O18E W4 O21 89.679 6.998 -S5T O3 W4 O16 89.679 6.998 -S5T O3 W4 O21 89.679 6.998 -S5T O16 W4 O21 89.679 6.998 -S5T O23 W5 O15 89.679 6.998 -S5T O23 W5 O22 89.679 6.998 -S5T O23 W5 O2 168.941 8.321 -S5T O23 W5 O13 89.679 6.998 -S5T O23 W5 O20E 89.679 6.998 -S5T O15 W5 O22 89.679 6.998 -S5T O15 W5 O2 89.679 6.998 -S5T O15 W5 O13 89.679 6.998 -S5T O15 W5 O20E 168.941 8.321 -S5T O22 W5 O2 89.679 6.998 -S5T O22 W5 O13 168.317 7.426 -S5T O22 W5 O20E 89.679 6.998 -S5T O2 W5 O13 89.679 6.998 -S5T O2 W5 O20E 89.679 6.998 -S5T O13 W5 O20E 89.679 6.998 -S5T O23E W5E O15E 89.679 6.998 -S5T O23E W5E O13E 89.679 6.998 -S5T O23E W5E O20 89.679 6.998 -S5T O23E W5E O4 89.679 6.998 -S5T O23E W5E O2E 168.941 8.321 -S5T O15E W5E O13E 89.679 6.998 -S5T O15E W5E O20 168.941 8.321 -S5T O15E W5E O4 89.679 6.998 -S5T O15E W5E O2E 89.679 6.998 -S5T O13E W5E O20 89.679 6.998 -S5T O13E W5E O4 168.317 7.426 -S5T O13E W5E O2E 89.679 6.998 -S5T O20 W5E O4 89.679 6.998 -S5T O20 W5E O2E 89.679 6.998 -S5T O4 W5E O2E 89.679 6.998 -S5T O17 W6 O22 89.679 6.998 -S5T O17 W6 O23 89.679 6.998 -S5T O17 W6 O5 89.679 6.998 -S5T O17 W6 O23E 89.679 6.998 -S5T O17 W6 O17E 168.941 8.321 -S5T O22 W6 O23 89.679 6.998 -S5T O22 W6 O5 168.941 8.321 -S5T O22 W6 O23E 89.679 6.998 -S5T O22 W6 O17E 89.679 6.998 -S5T O23 W6 O5 89.679 6.998 -S5T O23 W6 O23E 168.317 7.426 -S5T O23 W6 O17E 89.679 6.998 -S5T O5 W6 O23E 89.679 6.998 -S5T O5 W6 O17E 89.679 6.998 -S5T O23E W6 O17E 89.679 6.998 -S5T O16 W7 O21 89.679 6.998 -S5T O16 W7 O7 89.679 6.998 -S5T O16 W7 O6 89.679 6.998 -S5T O16 W7 O7E 89.679 6.998 -S5T O16 W7 O16E 168.941 8.321 -S5T O21 W7 O7 89.679 6.998 -S5T O21 W7 O6 168.941 8.321 -S5T O21 W7 O7E 89.679 6.998 -S5T O21 W7 O16E 89.679 6.998 -S5T O7 W7 O6 89.679 6.998 -S5T O7 W7 O7E 168.317 7.426 -S5T O7 W7 O16E 89.679 6.998 -S5T O6 W7 O7E 89.679 6.998 -S5T O6 W7 O16E 89.679 6.998 -S5T O7E W7 O16E 89.679 6.998 +S5T O12 W1 O18 89.68 7.0 +S5T O12 W1 O20 89.68 7.0 +S5T O12 W1 O4 168.94 8.32 +S5T O12 W1 O8 89.68 7.0 +S5T O12 W1 O9 89.68 7.0 +S5T O18 W1 O20 89.68 7.0 +S5T O18 W1 O4 89.68 7.0 +S5T O18 W1 O8 89.68 7.0 +S5T O18 W1 O9 168.94 8.32 +S5T O20 W1 O4 89.68 7.0 +S5T O20 W1 O8 168.32 7.43 +S5T O20 W1 O9 89.68 7.0 +S5T O4 W1 O8 89.68 7.0 +S5T O4 W1 O9 89.68 7.0 +S5T O8 W1 O9 89.68 7.0 +S5T O9E W1E O19E 89.68 7.0 +S5T O9E W1E O18E 168.94 8.32 +S5T O9E W1E O20E 89.68 7.0 +S5T O9E W1E O8E 89.68 7.0 +S5T O9E W1E O12E 89.68 7.0 +S5T O19E W1E O18E 89.68 7.0 +S5T O19E W1E O20E 89.68 7.0 +S5T O19E W1E O8E 89.68 7.0 +S5T O19E W1E O12E 168.94 8.32 +S5T O18E W1E O20E 89.68 7.0 +S5T O18E W1E O8E 89.68 7.0 +S5T O18E W1E O12E 89.68 7.0 +S5T O20E W1E O8E 168.32 7.43 +S5T O20E W1E O12E 89.68 7.0 +S5T O8E W1E O12E 89.68 7.0 +S5T O1 W2 O8 89.68 7.0 +S5T O1 W2 O3 89.68 7.0 +S5T O1 W2 O10 89.68 7.0 +S5T O1 W2 O21 89.68 7.0 +S5T O1 W2 O7 168.94 8.32 +S5T O8 W2 O3 168.94 8.32 +S5T O8 W2 O10 89.68 7.0 +S5T O8 W2 O21 89.68 7.0 +S5T O8 W2 O7 89.68 7.0 +S5T O3 W2 O10 89.68 7.0 +S5T O3 W2 O21 89.68 7.0 +S5T O3 W2 O7 89.68 7.0 +S5T O10 W2 O21 168.32 7.43 +S5T O10 W2 O7 89.68 7.0 +S5T O21 W2 O7 89.68 7.0 +S5T O1E W2E O19E 89.68 7.0 +S5T O1E W2E O8E 89.68 7.0 +S5T O1E W2E O3E 89.68 7.0 +S5T O1E W2E O7E 168.94 8.32 +S5T O1E W2E O10E 89.68 7.0 +S5T O19E W2E O8E 89.68 7.0 +S5T O19E W2E O3E 89.68 7.0 +S5T O19E W2E O7E 89.68 7.0 +S5T O19E W2E O10E 168.94 8.32 +S5T O8E W2E O3E 168.32 7.43 +S5T O8E W2E O7E 89.68 7.0 +S5T O8E W2E O10E 89.68 7.0 +S5T O3E W2E O7E 89.68 7.0 +S5T O3E W2E O10E 89.68 7.0 +S5T O7E W2E O10E 89.68 7.0 +S5T O11 W3 O15 89.68 7.0 +S5T O11 W3 O17 89.68 7.0 +S5T O11 W3 O22 168.94 8.32 +S5T O11 W3 O1 89.68 7.0 +S5T O11 W3 O9 89.68 7.0 +S5T O15 W3 O17 89.68 7.0 +S5T O15 W3 O22 89.68 7.0 +S5T O15 W3 O1 89.68 7.0 +S5T O15 W3 O9 168.94 8.32 +S5T O17 W3 O22 89.68 7.0 +S5T O17 W3 O1 168.32 7.43 +S5T O17 W3 O9 89.68 7.0 +S5T O22 W3 O1 89.68 7.0 +S5T O22 W3 O9 89.68 7.0 +S5T O1 W3 O9 89.68 7.0 +S5T O1E W3E O9E 89.68 7.0 +S5T O1E W3E O11E 89.68 7.0 +S5T O1E W3E O15E 89.68 7.0 +S5T O1E W3E O17E 168.94 8.32 +S5T O1E W3E O19E 89.68 7.0 +S5T O9E W3E O11E 89.68 7.0 +S5T O9E W3E O15E 168.94 8.32 +S5T O9E W3E O17E 89.68 7.0 +S5T O9E W3E O19E 89.68 7.0 +S5T O11E W3E O15E 89.68 7.0 +S5T O11E W3E O17E 89.68 7.0 +S5T O11E W3E O19E 168.32 7.43 +S5T O15E W3E O17E 89.68 7.0 +S5T O15E W3E O19E 89.68 7.0 +S5T O17E W3E O19E 89.68 7.0 +S5T O2 W4 O14 89.68 7.0 +S5T O2 W4 O18E 89.68 7.0 +S5T O2 W4 O3 89.68 7.0 +S5T O2 W4 O16 168.94 8.32 +S5T O2 W4 O21 89.68 7.0 +S5T O14 W4 O18E 89.68 7.0 +S5T O14 W4 O3 89.68 7.0 +S5T O14 W4 O16 89.68 7.0 +S5T O14 W4 O21 168.94 8.32 +S5T O18E W4 O3 168.32 7.43 +S5T O18E W4 O16 89.68 7.0 +S5T O18E W4 O21 89.68 7.0 +S5T O3 W4 O16 89.68 7.0 +S5T O3 W4 O21 89.68 7.0 +S5T O16 W4 O21 89.68 7.0 +S5T O15 W5 O22 89.68 7.0 +S5T O15 W5 O23 89.68 7.0 +S5T O15 W5 O2 89.68 7.0 +S5T O15 W5 O13 89.68 7.0 +S5T O15 W5 O20E 168.94 8.32 +S5T O22 W5 O23 89.68 7.0 +S5T O22 W5 O2 89.68 7.0 +S5T O22 W5 O13 168.94 8.32 +S5T O22 W5 O20E 89.68 7.0 +S5T O23 W5 O2 168.32 7.43 +S5T O23 W5 O13 89.68 7.0 +S5T O23 W5 O20E 89.68 7.0 +S5T O2 W5 O13 89.68 7.0 +S5T O2 W5 O20E 89.68 7.0 +S5T O13 W5 O20E 89.68 7.0 +S5T O23E W5E O15E 89.68 7.0 +S5T O23E W5E O13E 89.68 7.0 +S5T O23E W5E O20 89.68 7.0 +S5T O23E W5E O4 89.68 7.0 +S5T O23E W5E O2E 168.94 8.32 +S5T O15E W5E O13E 89.68 7.0 +S5T O15E W5E O20 168.94 8.32 +S5T O15E W5E O4 89.68 7.0 +S5T O15E W5E O2E 89.68 7.0 +S5T O13E W5E O20 89.68 7.0 +S5T O13E W5E O4 168.32 7.43 +S5T O13E W5E O2E 89.68 7.0 +S5T O20 W5E O4 89.68 7.0 +S5T O20 W5E O2E 89.68 7.0 +S5T O4 W5E O2E 89.68 7.0 +S5T O17 W6 O22 89.68 7.0 +S5T O17 W6 O23 89.68 7.0 +S5T O17 W6 O5 89.68 7.0 +S5T O17 W6 O23E 89.68 7.0 +S5T O17 W6 O17E 168.94 8.32 +S5T O22 W6 O23 89.68 7.0 +S5T O22 W6 O5 168.94 8.32 +S5T O22 W6 O23E 89.68 7.0 +S5T O22 W6 O17E 89.68 7.0 +S5T O23 W6 O5 89.68 7.0 +S5T O23 W6 O23E 168.32 7.43 +S5T O23 W6 O17E 89.68 7.0 +S5T O5 W6 O23E 89.68 7.0 +S5T O5 W6 O17E 89.68 7.0 +S5T O23E W6 O17E 89.68 7.0 +S5T O16 W7 O21 89.68 7.0 +S5T O16 W7 O7 89.68 7.0 +S5T O16 W7 O6 89.68 7.0 +S5T O16 W7 O7E 89.68 7.0 +S5T O16 W7 O16E 168.94 8.32 +S5T O21 W7 O7 89.68 7.0 +S5T O21 W7 O6 168.94 8.32 +S5T O21 W7 O7E 89.68 7.0 +S5T O21 W7 O16E 89.68 7.0 +S5T O7 W7 O6 89.68 7.0 +S5T O7 W7 O7E 168.32 7.43 +S5T O7 W7 O16E 89.68 7.0 +S5T O6 W7 O7E 89.68 7.0 +S5T O6 W7 O16E 89.68 7.0 +S5T O7E W7 O16E 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -404,14 +433,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -S5T acedrg 290 "dictionary generator" -S5T acedrg_database 12 "data source" -S5T rdkit 2019.09.1 "Chemoinformatics tool" -S5T servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -S5T servalcat 0.4.62 'optimization tool' +S5T acedrg 311 'dictionary generator' +S5T 'acedrg_database' 12 'data source' +S5T rdkit 2019.09.1 'Chemoinformatics tool' +S5T servalcat 0.4.93 'optimization tool' +S5T metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SBO.cif b/s/SBO.cif index ba4c12767b..188045f81c 100644 --- a/s/SBO.cif +++ b/s/SBO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SBO SBO TRIHYDROXYANTIMONITE(III) NON-POLYMER 6 3 . data_comp_SBO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,13 +20,13 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SBO SB SB SB SB 3.00 25.906 18.296 90.239 -SBO O1 O1 O O -1 25.690 17.775 88.289 -SBO O2 O2 O O -1 23.948 18.829 90.314 -SBO O3 O3 O O -1 25.414 16.408 90.798 -SBO H11 H11 H H 0 24.858 17.848 88.061 -SBO H21 H21 H H 0 23.463 18.193 89.983 -SBO H31 H31 H H 0 24.601 16.397 91.096 +SBO SB SB SB SB 3.00 25.783 18.205 90.221 +SBO O1 O1 O O -1 25.351 17.679 88.309 +SBO O2 O2 O O -1 24.027 19.216 90.340 +SBO O3 O3 O O -1 24.862 16.525 90.891 +SBO H11 H11 H H 0 24.520 17.444 88.255 +SBO H21 H21 H H 0 23.409 18.770 89.929 +SBO H31 H31 H H 0 24.003 16.628 90.844 loop_ _chem_comp_tree.comp_id @@ -64,9 +63,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SBO SB O1 SING n 2.03 0.11 2.03 0.11 -SBO SB O2 SING n 2.03 0.11 2.03 0.11 -SBO SB O3 SING n 2.03 0.11 2.03 0.11 +SBO SB O1 SINGLE n 2.03 0.11 2.03 0.11 +SBO SB O2 SINGLE n 2.03 0.11 2.03 0.11 +SBO SB O3 SINGLE n 2.03 0.11 2.03 0.11 SBO O1 H11 SINGLE n 0.972 0.0180 0.866 0.0200 SBO O2 H21 SINGLE n 0.972 0.0180 0.866 0.0200 SBO O3 H31 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -81,23 +80,17 @@ _chem_comp_angle.value_angle_esd SBO SB O1 H11 109.47 5.0 SBO SB O2 H21 109.47 5.0 SBO SB O3 H31 109.47 5.0 -SBO O1 SB O3 90.0 5.0 SBO O1 SB O2 90.0 5.0 -SBO O3 SB O2 90.0 5.0 +SBO O1 SB O3 90.0 5.0 +SBO O2 SB O3 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SBO acedrg 289 "dictionary generator" -SBO acedrg_database 12 "data source" -SBO rdkit 2019.09.1 "Chemoinformatics tool" -SBO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SBO servalcat 0.4.62 'optimization tool' +SBO acedrg 311 'dictionary generator' +SBO 'acedrg_database' 12 'data source' +SBO rdkit 2019.09.1 'Chemoinformatics tool' +SBO servalcat 0.4.93 'optimization tool' +SBO metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SF0.cif b/s/SF0.cif index 3c81867eed..4e25d0400f 100644 --- a/s/SF0.cif +++ b/s/SF0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SF0 SF0 . NON-POLYMER 178 90 . data_comp_SF0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,185 +20,185 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SF0 RH01 RH01 RH RH 1.00 46.834 -6.876 19.587 -SF0 C30 C30 C CH1 0 56.887 -9.898 21.844 -SF0 C31 C31 C CH3 0 49.713 -7.245 19.544 -SF0 C32 C32 C CT 0 49.282 -6.048 18.676 -SF0 C33 C33 C CR15 0 58.838 -9.079 20.459 -SF0 C34 C34 C CH1 0 55.757 -10.444 20.976 -SF0 C35 C35 C CT 0 50.181 -4.675 18.687 -SF0 C36 C36 C CH3 0 51.681 -5.010 18.526 -SF0 C37 C37 C CH1 0 55.221 -9.185 20.265 -SF0 C38 C38 C CH1 0 49.776 -4.017 20.073 -SF0 C39 C39 C CR16 0 61.400 -11.482 20.733 -SF0 C40 C40 C CR5 0 48.339 -4.511 20.219 -SF0 C41 C41 C CH1 0 55.501 -8.047 21.258 -SF0 C42 C42 C CR6 0 61.383 -12.661 21.457 -SF0 C43 C43 C C 0 47.289 -4.057 20.993 -SF0 C44 C44 C CH2 0 54.352 -7.591 22.136 -SF0 C45 C45 C CR6 0 60.216 -13.023 22.199 -SF0 C46 C46 C CR5 0 46.577 -4.946 21.828 -SF0 C47 C47 C CR16 0 59.107 -12.185 22.201 -SF0 C48 C48 C CT 0 45.927 -4.741 23.215 -SF0 C49 C49 C CH3 0 46.863 -3.934 24.145 -SF0 C50 C50 C CR56 0 59.144 -11.000 21.473 -SF0 C51 C51 C CH1 0 45.669 -6.228 23.666 -SF0 C52 C52 C CR56 0 60.284 -10.648 20.742 -SF0 C53 C53 C CR5 0 45.628 -6.906 22.305 -SF0 C54 C54 C C1 0 44.942 -8.081 22.001 -SF0 C55 C55 C CH3 0 62.614 -13.547 21.423 -SF0 C56 C56 C CR5 0 45.120 -8.925 20.891 -SF0 C57 C57 C CH3 0 60.152 -14.305 22.999 -SF0 C58 C58 C CT 0 44.541 -10.330 20.698 -SF0 C59 C59 C CH3 0 43.068 -10.215 20.248 -SF0 C60 C60 C CH3 0 44.580 -11.165 22.001 -SF0 C61 C61 C CH1 0 45.466 -10.836 19.546 -SF0 C62 C62 C CR5 0 45.844 -9.510 18.880 -SF0 C63 C63 C C 0 46.076 -9.230 17.531 -SF0 C64 C64 C CR5 0 47.164 -8.444 17.094 -SF0 C65 C65 C CT 0 48.199 -8.563 15.950 -SF0 C66 C66 C CH3 0 47.491 -8.208 14.610 -SF0 C67 C67 C CH1 0 49.287 -7.492 16.378 -SF0 C68 C68 C CH1 0 48.572 -6.555 17.397 -SF0 C69 C69 C CH2 0 49.813 -3.630 17.558 -SF0 C70 C70 C C 0 50.500 -2.266 17.537 -SF0 C71 C71 C CH2 0 50.586 -4.234 21.390 -SF0 C72 C72 C CH2 0 51.638 -3.171 21.750 -SF0 C73 C73 C C 0 52.889 -3.728 22.405 -SF0 C74 C74 C CH3 0 46.834 -2.613 20.808 -SF0 C75 C75 C CH2 0 44.536 -4.011 23.079 -SF0 C76 C76 C C 0 43.652 -3.802 24.300 -SF0 C77 C77 C CH2 0 46.679 -6.967 24.592 -SF0 C78 C78 C CH2 0 46.128 -8.179 25.359 -SF0 C79 C79 C C 0 47.098 -8.743 26.380 -SF0 C80 C80 C CH2 0 46.742 -11.700 19.746 -SF0 C81 C81 C CH2 0 47.928 -11.174 20.569 -SF0 C82 C82 C C 0 48.882 -12.268 21.011 -SF0 C83 C83 C CH3 0 45.025 -9.669 16.516 -SF0 C84 C84 C CH2 0 48.808 -9.993 15.809 -SF0 C85 C85 C CH2 0 49.334 -10.726 17.060 -SF0 C86 C86 C C 0 50.687 -11.382 16.867 -SF0 C87 C87 C CH2 0 53.121 -11.346 17.503 -SF0 C88 C88 C CH1 0 54.244 -10.500 16.901 -SF0 C89 C89 C CH3 0 54.308 -10.509 15.388 -SF0 C90 C90 C CH2 0 50.083 -6.715 15.295 -SF0 C91 C91 C C 0 51.036 -7.543 14.443 -SF0 N17 N17 N NRD5 0 48.116 -5.494 19.404 -SF0 N18 N18 N NR5 0 58.230 -9.978 21.275 -SF0 N19 N19 N NRD5 0 46.386 -6.243 21.412 -SF0 N20 N20 N NRD5 -1 45.867 -8.532 19.828 -SF0 N21 N21 N NRD5 0 60.055 -9.427 20.113 -SF0 N22 N22 N NRD5 0 47.357 -7.336 17.745 -SF0 N23 N23 N NH2 0 49.870 -1.204 18.037 -SF0 N24 N24 N NH2 0 53.970 -3.922 21.658 -SF0 N25 N25 N NH2 0 42.654 -4.652 24.540 -SF0 N26 N26 N NH2 0 47.970 -9.661 25.980 -SF0 N27 N27 N NH2 0 48.584 -12.961 22.104 -SF0 N28 N28 N NH1 0 51.779 -10.779 17.379 -SF0 N29 N29 N NH2 0 50.743 -7.727 13.157 -SF0 O03 O03 O O2 0 55.903 -8.962 19.030 -SF0 O04 O04 O O2 0 54.051 -9.136 17.375 -SF0 O05 O05 O O 0 56.274 -8.120 16.699 -SF0 O06 O06 O OP -1 54.641 -6.886 18.222 -SF0 O07 O07 O OH1 0 56.228 -11.439 20.087 -SF0 O08 O08 O O2 0 56.568 -8.528 22.104 -SF0 O09 O09 O OH1 0 53.370 -6.880 21.401 -SF0 O10 O10 O O 0 51.614 -2.152 17.011 -SF0 O11 O11 O O 0 52.878 -3.989 23.613 -SF0 O12 O12 O O 0 43.856 -2.831 25.037 -SF0 O13 O13 O O 0 47.057 -8.344 27.549 -SF0 O14 O14 O O 0 49.904 -12.492 20.352 -SF0 O15 O15 O O 0 50.741 -12.471 16.276 -SF0 O16 O16 O O 0 52.066 -8.005 14.946 -SF0 P02 P02 P P 0 55.250 -8.175 17.783 -SF0 H301 H301 H H 0 56.879 -10.379 22.713 -SF0 H312 H312 H H 0 49.026 -7.935 19.553 -SF0 H311 H311 H H 0 49.869 -6.961 20.459 -SF0 H313 H313 H H 0 50.534 -7.634 19.189 -SF0 H331 H331 H H 0 58.417 -8.290 20.177 -SF0 H341 H341 H H 0 55.041 -10.811 21.555 -SF0 H361 H361 H H 0 51.843 -5.376 17.638 -SF0 H362 H362 H H 0 51.956 -5.663 19.191 -SF0 H363 H363 H H 0 52.216 -4.204 18.644 -SF0 H371 H371 H H 0 54.253 -9.293 20.105 -SF0 H381 H381 H H 0 49.688 -3.049 19.941 -SF0 H391 H391 H H 0 62.168 -11.240 20.241 -SF0 H411 H411 H H 0 55.832 -7.263 20.752 -SF0 H442 H442 H H 0 54.703 -7.013 22.844 -SF0 H441 H441 H H 0 53.936 -8.367 22.567 -SF0 H471 H471 H H 0 58.330 -12.426 22.699 -SF0 H491 H491 H H 0 46.899 -3.003 23.851 -SF0 H493 H493 H H 0 47.764 -4.308 24.112 -SF0 H492 H492 H H 0 46.529 -3.967 25.062 -SF0 H511 H511 H H 0 44.761 -6.323 24.058 -SF0 H541 H541 H H 0 44.341 -8.378 22.664 -SF0 H551 H551 H H 0 62.934 -13.706 22.327 -SF0 H552 H552 H H 0 63.323 -13.119 20.912 -SF0 H553 H553 H H 0 62.396 -14.397 21.002 -SF0 H572 H572 H H 0 59.309 -14.358 23.482 -SF0 H573 H573 H H 0 60.879 -14.330 23.644 -SF0 H571 H571 H H 0 60.219 -15.070 22.402 -SF0 H592 H592 H H 0 42.714 -11.103 20.037 -SF0 H591 H591 H H 0 43.009 -9.649 19.453 -SF0 H593 H593 H H 0 42.533 -9.815 20.963 -SF0 H603 H603 H H 0 43.928 -10.816 22.642 -SF0 H601 H601 H H 0 45.469 -11.111 22.398 -SF0 H602 H602 H H 0 44.371 -12.100 21.803 -SF0 H611 H611 H H 0 44.904 -11.322 18.887 -SF0 H661 H661 H H 0 48.127 -8.240 13.874 -SF0 H663 H663 H H 0 47.109 -7.310 14.668 -SF0 H662 H662 H H 0 46.780 -8.845 14.431 -SF0 H671 H671 H H 0 49.976 -7.971 16.910 -SF0 H681 H681 H H 0 48.276 -5.758 16.897 -SF0 H691 H691 H H 0 48.836 -3.471 17.592 -SF0 H692 H692 H H 0 49.994 -4.048 16.680 -SF0 H711 H711 H H 0 51.032 -5.108 21.346 -SF0 H712 H712 H H 0 49.947 -4.280 22.139 -SF0 H721 H721 H H 0 51.234 -2.532 22.355 -SF0 H722 H722 H H 0 51.895 -2.692 20.948 -SF0 H742 H742 H H 0 47.280 -2.220 20.042 -SF0 H741 H741 H H 0 47.052 -2.103 21.604 -SF0 H743 H743 H H 0 45.875 -2.594 20.666 -SF0 H751 H751 H H 0 44.014 -4.492 22.417 -SF0 H752 H752 H H 0 44.702 -3.133 22.704 -SF0 H771 H771 H H 0 47.027 -6.338 25.257 -SF0 H772 H772 H H 0 47.443 -7.267 24.047 -SF0 H782 H782 H H 0 45.903 -8.874 24.725 -SF0 H781 H781 H H 0 45.315 -7.919 25.816 -SF0 H801 H801 H H 0 47.085 -11.918 18.852 -SF0 H802 H802 H H 0 46.461 -12.556 20.146 -SF0 H811 H811 H H 0 47.592 -10.718 21.354 -SF0 H812 H812 H H 0 48.417 -10.530 20.037 -SF0 H832 H832 H H 0 44.220 -9.959 16.973 -SF0 H831 H831 H H 0 45.376 -10.401 15.986 -SF0 H833 H833 H H 0 44.809 -8.924 15.934 -SF0 H842 H842 H H 0 49.543 -9.944 15.164 -SF0 H841 H841 H H 0 48.126 -10.571 15.412 -SF0 H851 H851 H H 0 48.697 -11.412 17.300 -SF0 H852 H852 H H 0 49.383 -10.111 17.805 -SF0 H872 H872 H H 0 53.312 -11.471 18.462 -SF0 H871 H871 H H 0 53.135 -12.237 17.081 -SF0 H881 H881 H H 0 55.095 -10.863 17.265 -SF0 H893 H893 H H 0 54.994 -9.887 15.090 -SF0 H892 H892 H H 0 53.449 -10.243 15.021 -SF0 H891 H891 H H 0 54.528 -11.403 15.078 -SF0 H901 H901 H H 0 50.616 -6.035 15.742 -SF0 H902 H902 H H 0 49.461 -6.241 14.714 -SF0 H232 H232 H H 0 50.258 -0.407 18.015 -SF0 H231 H231 H H 0 49.065 -1.286 18.408 -SF0 H242 H242 H H 0 54.705 -4.245 22.037 -SF0 H241 H241 H H 0 53.982 -3.737 20.788 -SF0 H252 H252 H H 0 42.129 -4.531 25.246 -SF0 H251 H251 H H 0 42.510 -5.347 24.004 -SF0 H262 H262 H H 0 48.543 -10.000 26.568 -SF0 H261 H261 H H 0 47.998 -9.946 25.137 -SF0 H271 H271 H H 0 49.133 -13.605 22.373 -SF0 H272 H272 H H 0 47.847 -12.797 22.576 -SF0 H281 H281 H H 0 51.654 -9.973 17.704 -SF0 H291 H291 H H 0 51.285 -8.208 12.644 -SF0 H292 H292 H H 0 50.009 -7.376 12.799 -SF0 H071 H071 H H 0 55.583 -11.819 19.701 -SF0 H091 H091 H H 0 52.749 -6.651 21.927 +SF0 RH01 RH01 RH RH 1.00 46.809 -6.490 19.935 +SF0 C30 C30 C CH1 0 59.648 -12.229 20.835 +SF0 C31 C31 C CH3 0 49.478 -4.789 20.521 +SF0 C32 C32 C CT 0 48.546 -4.341 19.384 +SF0 C33 C33 C CR15 0 60.806 -12.568 18.618 +SF0 C34 C34 C CH1 0 58.171 -11.937 20.586 +SF0 C35 C35 C CT 0 48.346 -2.737 19.102 +SF0 C36 C36 C CH3 0 49.661 -1.921 19.118 +SF0 C37 C37 C CH1 0 58.184 -10.516 19.990 +SF0 C38 C38 C CH1 0 47.334 -2.342 20.251 +SF0 C39 C39 C CR16 0 61.741 -15.959 18.416 +SF0 C40 C40 C CR5 0 46.547 -3.629 20.522 +SF0 C41 C41 C CH1 0 59.438 -9.864 20.591 +SF0 C42 C42 C CR6 0 61.538 -16.951 19.358 +SF0 C43 C43 C C 0 45.267 -3.780 21.121 +SF0 C44 C44 C CH2 0 59.245 -8.965 21.797 +SF0 C45 C45 C CR6 0 60.864 -16.645 20.580 +SF0 C46 C46 C CR5 0 44.894 -4.989 21.806 +SF0 C47 C47 C CR16 0 60.422 -15.349 20.824 +SF0 C48 C48 C CT 0 43.925 -5.227 23.000 +SF0 C49 C49 C CH3 0 44.199 -4.233 24.154 +SF0 C50 C50 C CR56 0 60.641 -14.361 19.869 +SF0 C51 C51 C CH1 0 44.221 -6.728 23.371 +SF0 C52 C52 C CR56 0 61.297 -14.662 18.670 +SF0 C53 C53 C CR5 0 44.807 -7.208 22.054 +SF0 C54 C54 C C1 0 44.761 -8.517 21.639 +SF0 C55 C55 C CH3 0 62.031 -18.353 19.049 +SF0 C56 C56 C CR5 0 45.372 -9.112 20.538 +SF0 C57 C57 C CH3 0 60.615 -17.700 21.636 +SF0 C58 C58 C CT 0 45.032 -10.507 20.013 +SF0 C59 C59 C CH3 0 43.768 -10.415 19.130 +SF0 C60 C60 C CH3 0 44.752 -11.534 21.140 +SF0 C61 C61 C CH1 0 46.302 -10.762 19.151 +SF0 C62 C62 C CR5 0 46.821 -9.348 18.828 +SF0 C63 C63 C C 0 47.669 -8.928 17.735 +SF0 C64 C64 C CR5 0 48.416 -7.681 17.730 +SF0 C65 C65 C CT 0 49.653 -7.193 16.916 +SF0 C66 C66 C CH3 0 49.282 -7.101 15.404 +SF0 C67 C67 C CH1 0 49.960 -5.773 17.544 +SF0 C68 C68 C CH1 0 48.620 -5.354 18.206 +SF0 C69 C69 C CH2 0 47.626 -2.423 17.731 +SF0 C70 C70 C C 0 47.152 -1.003 17.427 +SF0 C71 C71 C CH2 0 47.799 -1.693 21.598 +SF0 C72 C72 C CH2 0 47.543 -0.183 21.739 +SF0 C73 C73 C C 0 48.543 0.569 22.599 +SF0 C74 C74 C CH3 0 44.324 -2.573 21.130 +SF0 C75 C75 C CH2 0 42.404 -5.171 22.580 +SF0 C76 C76 C C 0 41.299 -5.304 23.620 +SF0 C77 C77 C CH2 0 45.179 -7.113 24.538 +SF0 C78 C78 C CH2 0 44.868 -8.445 25.241 +SF0 C79 C79 C C 0 45.601 -8.633 26.555 +SF0 C80 C80 C CH2 0 47.476 -11.669 19.623 +SF0 C81 C81 C CH2 0 48.383 -11.234 20.782 +SF0 C82 C82 C C 0 49.345 -12.331 21.198 +SF0 C83 C83 C CH3 0 47.832 -9.877 16.542 +SF0 C84 C84 C CH2 0 50.897 -8.128 17.061 +SF0 C85 C85 C CH2 0 51.252 -8.687 18.453 +SF0 C86 C86 C C 0 52.079 -9.953 18.384 +SF0 C87 C87 C CH2 0 54.358 -10.977 18.590 +SF0 C88 C88 C CH1 0 55.397 -10.787 17.490 +SF0 C89 C89 C CH3 0 54.844 -10.671 16.085 +SF0 C90 C90 C CH2 0 50.627 -4.677 16.669 +SF0 C91 C91 C C 0 52.132 -4.827 16.491 +SF0 N17 N17 N NRD5 1 47.229 -4.629 20.013 +SF0 N18 N18 N NR5 0 60.334 -13.012 19.810 +SF0 N19 N19 N NRD5 1 45.350 -6.211 21.331 +SF0 N20 N20 N NRD5 -1 46.306 -8.464 19.768 +SF0 N21 N21 N NRD5 0 61.382 -13.503 17.902 +SF0 N22 N22 N NRD5 1 48.074 -6.700 18.537 +SF0 N23 N23 N NH2 0 45.854 -0.715 17.532 +SF0 N24 N24 N NH2 0 49.366 1.436 22.018 +SF0 N25 N25 N NH2 0 40.748 -6.494 23.849 +SF0 N26 N26 N NH2 0 46.819 -9.162 26.527 +SF0 N27 N27 N NH2 0 48.932 -13.229 22.085 +SF0 N28 N28 N NH1 0 53.390 -9.888 18.689 +SF0 N29 N29 N NH2 0 52.586 -5.320 15.340 +SF0 O03 O03 O O2 0 58.276 -10.546 18.566 +SF0 O04 O04 O O2 0 56.115 -9.568 17.832 +SF0 O05 O05 O O 0 58.056 -9.717 16.209 +SF0 O06 O06 O OP -1 58.035 -8.033 18.126 +SF0 O07 O07 O OH1 0 57.594 -12.903 19.728 +SF0 O08 O08 O O2 0 60.300 -10.962 20.961 +SF0 O09 O09 O OH1 0 58.625 -7.737 21.449 +SF0 O10 O10 O O 0 47.961 -0.152 17.039 +SF0 O11 O11 O O 0 48.568 0.370 23.819 +SF0 O12 O12 O O 0 40.902 -4.290 24.207 +SF0 O13 O13 O O 0 45.057 -8.297 27.613 +SF0 O14 O14 O O 0 50.478 -12.371 20.705 +SF0 O15 O15 O O 0 51.520 -11.015 18.064 +SF0 O16 O16 O O 0 52.898 -4.490 17.401 +SF0 P02 P02 P P 0 57.679 -9.389 17.615 +SF0 H301 H301 H H 0 59.735 -12.696 21.708 +SF0 H312 H312 H H 0 49.380 -5.748 20.684 +SF0 H311 H311 H H 0 49.265 -4.311 21.342 +SF0 H313 H313 H H 0 50.406 -4.601 20.283 +SF0 H331 H331 H H 0 60.717 -11.674 18.346 +SF0 H341 H341 H H 0 57.688 -11.913 21.452 +SF0 H361 H361 H H 0 50.179 -2.105 18.317 +SF0 H362 H362 H H 0 50.196 -2.151 19.896 +SF0 H363 H363 H H 0 49.459 -0.967 19.147 +SF0 H371 H371 H H 0 57.364 -10.042 20.269 +SF0 H381 H381 H H 0 46.679 -1.734 19.856 +SF0 H391 H391 H H 0 62.185 -16.157 17.607 +SF0 H411 H411 H H 0 59.888 -9.337 19.883 +SF0 H442 H442 H H 0 60.118 -8.781 22.200 +SF0 H441 H441 H H 0 58.699 -9.424 22.469 +SF0 H471 H471 H H 0 59.976 -15.144 21.641 +SF0 H491 H491 H H 0 43.859 -3.351 23.922 +SF0 H493 H493 H H 0 45.161 -4.169 24.312 +SF0 H492 H492 H H 0 43.754 -4.536 24.971 +SF0 H511 H511 H H 0 43.371 -7.227 23.492 +SF0 H541 H541 H H 0 44.220 -9.069 22.176 +SF0 H551 H551 H H 0 62.633 -18.655 19.750 +SF0 H552 H552 H H 0 62.511 -18.362 18.203 +SF0 H553 H553 H H 0 61.275 -18.961 18.986 +SF0 H572 H572 H H 0 60.203 -17.300 22.420 +SF0 H573 H573 H H 0 61.457 -18.106 21.904 +SF0 H571 H571 H H 0 60.021 -18.385 21.284 +SF0 H592 H592 H H 0 43.592 -11.280 18.707 +SF0 H591 H591 H H 0 43.901 -9.739 18.435 +SF0 H593 H593 H H 0 42.999 -10.160 19.677 +SF0 H603 H603 H H 0 43.895 -11.337 21.570 +SF0 H601 H601 H H 0 45.459 -11.483 21.811 +SF0 H602 H602 H H 0 44.725 -12.437 20.767 +SF0 H611 H611 H H 0 45.995 -11.140 18.286 +SF0 H661 H661 H H 0 50.040 -6.771 14.889 +SF0 H663 H663 H H 0 48.524 -6.496 15.288 +SF0 H662 H662 H H 0 49.044 -7.974 15.064 +SF0 H671 H671 H H 0 50.581 -5.920 18.304 +SF0 H681 H681 H H 0 48.068 -4.990 17.480 +SF0 H691 H691 H H 0 46.837 -3.017 17.659 +SF0 H692 H692 H H 0 48.239 -2.681 16.997 +SF0 H711 H711 H H 0 48.757 -1.862 21.728 +SF0 H712 H712 H H 0 47.330 -2.144 22.338 +SF0 H721 H721 H H 0 46.662 -0.060 22.123 +SF0 H722 H722 H H 0 47.531 0.219 20.858 +SF0 H742 H742 H H 0 44.542 -1.967 20.407 +SF0 H741 H741 H H 0 44.406 -2.104 21.976 +SF0 H743 H743 H H 0 43.411 -2.872 21.014 +SF0 H751 H751 H H 0 42.253 -5.853 21.905 +SF0 H752 H752 H H 0 42.255 -4.325 22.139 +SF0 H771 H771 H H 0 45.163 -6.413 25.221 +SF0 H772 H772 H H 0 46.101 -7.157 24.190 +SF0 H782 H782 H H 0 45.103 -9.172 24.647 +SF0 H781 H781 H H 0 43.916 -8.498 25.412 +SF0 H801 H801 H H 0 48.060 -11.817 18.846 +SF0 H802 H802 H H 0 47.104 -12.551 19.853 +SF0 H811 H811 H H 0 47.834 -10.988 21.540 +SF0 H812 H812 H H 0 48.892 -10.455 20.513 +SF0 H832 H832 H H 0 47.429 -10.738 16.720 +SF0 H831 H831 H H 0 48.772 -10.010 16.355 +SF0 H833 H833 H H 0 47.402 -9.487 15.765 +SF0 H842 H842 H H 0 51.682 -7.646 16.731 +SF0 H841 H841 H H 0 50.774 -8.894 16.465 +SF0 H851 H851 H H 0 50.441 -8.877 18.943 +SF0 H852 H852 H H 0 51.736 -8.011 18.949 +SF0 H872 H872 H H 0 54.829 -11.053 19.453 +SF0 H871 H871 H H 0 53.882 -11.826 18.434 +SF0 H881 H881 H H 0 56.012 -11.566 17.536 +SF0 H893 H893 H H 0 55.578 -10.556 15.458 +SF0 H892 H892 H H 0 54.250 -9.903 16.031 +SF0 H891 H891 H H 0 54.351 -11.478 15.861 +SF0 H901 H901 H H 0 50.468 -3.817 17.077 +SF0 H902 H902 H H 0 50.204 -4.645 15.794 +SF0 H232 H232 H H 0 45.566 0.105 17.352 +SF0 H231 H231 H H 0 45.268 -1.335 17.788 +SF0 H242 H242 H H 0 49.947 1.882 22.519 +SF0 H241 H241 H H 0 49.358 1.586 21.141 +SF0 H252 H252 H H 0 40.109 -6.575 24.461 +SF0 H251 H251 H H 0 41.006 -7.210 23.390 +SF0 H262 H262 H H 0 47.259 -9.278 27.289 +SF0 H261 H261 H H 0 47.207 -9.403 25.763 +SF0 H271 H271 H H 0 49.484 -13.877 22.336 +SF0 H272 H272 H H 0 48.115 -13.198 22.437 +SF0 H281 H281 H H 0 53.688 -9.117 18.981 +SF0 H291 H291 H H 0 53.459 -5.424 15.218 +SF0 H292 H292 H H 0 52.028 -5.540 14.685 +SF0 H071 H071 H H 0 56.758 -12.808 19.697 +SF0 H091 H091 H H 0 58.536 -7.267 22.147 loop_ _chem_comp_acedrg.comp_id @@ -394,10 +393,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SF0 N17 RH01 SING n 2.02 0.05 2.02 0.05 -SF0 N19 RH01 SING n 2.02 0.05 2.02 0.05 -SF0 N20 RH01 SING n 2.02 0.05 2.02 0.05 -SF0 N22 RH01 SING n 2.02 0.05 2.02 0.05 +SF0 N17 RH01 SINGLE n 2.02 0.05 2.02 0.05 +SF0 N19 RH01 SINGLE n 2.02 0.05 2.02 0.05 +SF0 N20 RH01 SINGLE n 2.02 0.05 2.02 0.05 +SF0 N22 RH01 SINGLE n 2.02 0.05 2.02 0.05 SF0 C30 C34 SINGLE n 1.519 0.0100 1.519 0.0100 SF0 C30 N18 SINGLE n 1.452 0.0111 1.452 0.0111 SF0 C30 O08 SINGLE n 1.428 0.0100 1.428 0.0100 @@ -591,355 +590,363 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SF0 C34 C30 N18 113.836 2.21 -SF0 C34 C30 O08 106.114 1.65 -SF0 C34 C30 H301 109.222 1.50 -SF0 N18 C30 O08 108.593 1.50 -SF0 N18 C30 H301 109.130 1.50 -SF0 O08 C30 H301 109.833 2.53 -SF0 C32 C31 H312 109.484 1.50 -SF0 C32 C31 H311 109.484 1.50 -SF0 C32 C31 H313 109.484 1.50 -SF0 H312 C31 H311 109.496 2.13 -SF0 H312 C31 H313 109.496 2.13 -SF0 H311 C31 H313 109.496 2.13 -SF0 C31 C32 C35 113.530 3.00 -SF0 C31 C32 C68 111.229 3.00 -SF0 C31 C32 N17 110.055 3.00 -SF0 C35 C32 C68 114.334 3.00 -SF0 C35 C32 N17 104.755 3.00 -SF0 C68 C32 N17 108.813 3.00 -SF0 N18 C33 N21 112.636 1.50 -SF0 N18 C33 H331 122.941 3.00 -SF0 N21 C33 H331 124.423 1.50 -SF0 C30 C34 C37 101.348 1.50 -SF0 C30 C34 O07 110.814 3.00 -SF0 C30 C34 H341 110.342 1.91 -SF0 C37 C34 O07 112.059 3.00 -SF0 C37 C34 H341 110.368 2.92 -SF0 O07 C34 H341 110.904 1.50 -SF0 C32 C35 C36 113.530 3.00 -SF0 C32 C35 C38 104.595 3.00 -SF0 C32 C35 C69 113.530 3.00 -SF0 C36 C35 C38 114.132 1.50 -SF0 C36 C35 C69 110.191 1.50 -SF0 C38 C35 C69 107.144 1.50 -SF0 C35 C36 H361 109.469 1.50 -SF0 C35 C36 H362 109.469 1.50 -SF0 C35 C36 H363 109.469 1.50 -SF0 H361 C36 H362 109.332 1.58 -SF0 H361 C36 H363 109.332 1.58 -SF0 H362 C36 H363 109.332 1.58 -SF0 C34 C37 C41 102.511 1.50 -SF0 C34 C37 O03 111.755 2.80 -SF0 C34 C37 H371 110.368 2.92 -SF0 C41 C37 O03 109.279 2.42 -SF0 C41 C37 H371 110.726 2.46 -SF0 O03 C37 H371 110.576 1.50 -SF0 C35 C38 C40 103.889 3.00 -SF0 C35 C38 C71 118.950 1.50 -SF0 C35 C38 H381 108.277 1.50 -SF0 C40 C38 C71 111.549 3.00 -SF0 C40 C38 H381 111.033 3.00 -SF0 C71 C38 H381 109.515 1.50 -SF0 C42 C39 C52 119.252 1.50 -SF0 C42 C39 H391 120.235 1.50 -SF0 C52 C39 H391 120.513 1.50 -SF0 C38 C40 C43 124.518 3.00 -SF0 C38 C40 N17 112.289 2.95 -SF0 C43 C40 N17 123.194 3.00 -SF0 C37 C41 C44 114.817 2.32 -SF0 C37 C41 O08 105.543 1.50 -SF0 C37 C41 H411 109.150 1.50 -SF0 C44 C41 O08 109.116 1.52 -SF0 C44 C41 H411 108.980 1.50 -SF0 O08 C41 H411 109.120 1.50 -SF0 C39 C42 C45 120.222 1.50 -SF0 C39 C42 C55 119.582 1.50 -SF0 C45 C42 C55 120.196 1.50 -SF0 C40 C43 C46 122.150 3.00 -SF0 C40 C43 C74 118.925 1.50 -SF0 C46 C43 C74 118.925 1.50 -SF0 C41 C44 O09 111.425 3.00 -SF0 C41 C44 H442 109.295 2.17 -SF0 C41 C44 H441 109.295 2.17 -SF0 O09 C44 H442 109.289 1.50 -SF0 O09 C44 H441 109.289 1.50 -SF0 H442 C44 H441 108.243 3.00 -SF0 C42 C45 C47 120.222 1.50 -SF0 C42 C45 C57 120.196 1.50 -SF0 C47 C45 C57 119.582 1.50 -SF0 C43 C46 C48 124.721 3.00 -SF0 C43 C46 N19 123.098 1.50 -SF0 C48 C46 N19 112.181 1.50 -SF0 C45 C47 C50 118.842 1.50 -SF0 C45 C47 H471 120.220 1.50 -SF0 C50 C47 H471 120.939 1.50 -SF0 C46 C48 C49 110.864 1.70 -SF0 C46 C48 C51 103.889 3.00 -SF0 C46 C48 C75 111.549 3.00 -SF0 C49 C48 C51 111.605 1.50 -SF0 C49 C48 C75 110.778 1.50 -SF0 C51 C48 C75 106.147 3.00 -SF0 C48 C49 H491 109.463 1.50 -SF0 C48 C49 H493 109.463 1.50 -SF0 C48 C49 H492 109.463 1.50 -SF0 H491 C49 H493 109.332 1.58 -SF0 H491 C49 H492 109.332 1.58 -SF0 H493 C49 H492 109.332 1.58 -SF0 C47 C50 C52 121.281 1.50 -SF0 C47 C50 N18 132.299 1.74 -SF0 C52 C50 N18 106.420 1.50 -SF0 C48 C51 C53 103.889 3.00 -SF0 C48 C51 C77 114.479 1.67 -SF0 C48 C51 H511 110.439 1.50 -SF0 C53 C51 C77 111.549 3.00 -SF0 C53 C51 H511 111.033 3.00 -SF0 C77 C51 H511 109.515 1.50 -SF0 C39 C52 C50 120.181 1.50 -SF0 C39 C52 N21 130.548 1.50 -SF0 C50 C52 N21 109.271 3.00 -SF0 C51 C53 C54 123.392 3.00 -SF0 C51 C53 N19 113.183 1.78 -SF0 C54 C53 N19 123.425 3.00 -SF0 C53 C54 C56 124.283 3.00 -SF0 C53 C54 H541 117.859 2.75 -SF0 C56 C54 H541 117.859 2.75 -SF0 C42 C55 H551 109.570 1.50 -SF0 C42 C55 H552 109.570 1.50 -SF0 C42 C55 H553 109.570 1.50 -SF0 H551 C55 H552 109.334 1.91 -SF0 H551 C55 H553 109.334 1.91 -SF0 H552 C55 H553 109.334 1.91 -SF0 C54 C56 C58 122.652 2.57 -SF0 C54 C56 N20 123.534 3.00 -SF0 C58 C56 N20 113.814 1.50 -SF0 C45 C57 H572 109.570 1.50 -SF0 C45 C57 H573 109.570 1.50 -SF0 C45 C57 H571 109.570 1.50 -SF0 H572 C57 H573 109.334 1.91 -SF0 H572 C57 H571 109.334 1.91 -SF0 H573 C57 H571 109.334 1.91 -SF0 C56 C58 C59 110.864 1.70 -SF0 C56 C58 C60 110.864 1.70 -SF0 C56 C58 C61 103.889 3.00 -SF0 C59 C58 C60 109.315 1.50 -SF0 C59 C58 C61 112.404 3.00 -SF0 C60 C58 C61 112.404 3.00 -SF0 C58 C59 H592 109.464 1.50 -SF0 C58 C59 H591 109.464 1.50 -SF0 C58 C59 H593 109.464 1.50 -SF0 H592 C59 H591 109.332 1.58 -SF0 H592 C59 H593 109.332 1.58 -SF0 H591 C59 H593 109.332 1.58 -SF0 C58 C60 H603 109.464 1.50 -SF0 C58 C60 H601 109.464 1.50 -SF0 C58 C60 H602 109.464 1.50 -SF0 H603 C60 H601 109.332 1.58 -SF0 H603 C60 H602 109.332 1.58 -SF0 H601 C60 H602 109.332 1.58 -SF0 C58 C61 C62 103.889 3.00 -SF0 C58 C61 C80 115.886 3.00 -SF0 C58 C61 H611 110.273 1.50 -SF0 C62 C61 C80 111.549 3.00 -SF0 C62 C61 H611 111.033 3.00 -SF0 C80 C61 H611 109.515 1.50 -SF0 C61 C62 C63 124.895 3.00 -SF0 C61 C62 N20 111.833 1.78 -SF0 C63 C62 N20 123.272 1.50 -SF0 C62 C63 C64 122.150 3.00 -SF0 C62 C63 C83 118.925 1.50 -SF0 C64 C63 C83 118.925 1.50 -SF0 C63 C64 C65 124.518 3.00 -SF0 C63 C64 N22 123.194 3.00 -SF0 C65 C64 N22 112.289 2.95 -SF0 C64 C65 C66 110.864 1.70 -SF0 C64 C65 C67 103.889 3.00 -SF0 C64 C65 C84 111.549 3.00 -SF0 C66 C65 C67 111.996 1.50 -SF0 C66 C65 C84 109.774 1.50 -SF0 C67 C65 C84 110.822 1.50 -SF0 C65 C66 H661 109.463 1.50 -SF0 C65 C66 H663 109.463 1.50 -SF0 C65 C66 H662 109.463 1.50 -SF0 H661 C66 H663 109.332 1.58 -SF0 H661 C66 H662 109.332 1.58 -SF0 H663 C66 H662 109.332 1.58 -SF0 C65 C67 C68 104.595 3.00 -SF0 C65 C67 C90 115.816 1.50 -SF0 C65 C67 H671 107.985 1.50 -SF0 C68 C67 C90 114.226 3.00 -SF0 C68 C67 H671 107.700 2.40 -SF0 C90 C67 H671 108.011 1.50 -SF0 C32 C68 C67 114.334 3.00 -SF0 C32 C68 N22 108.813 3.00 -SF0 C32 C68 H681 108.123 1.50 -SF0 C67 C68 N22 104.755 3.00 -SF0 C67 C68 H681 110.152 2.22 -SF0 N22 C68 H681 110.121 1.50 -SF0 C35 C69 C70 115.051 1.50 -SF0 C35 C69 H691 108.507 1.50 -SF0 C35 C69 H692 108.507 1.50 -SF0 C70 C69 H691 108.462 1.50 -SF0 C70 C69 H692 108.462 1.50 -SF0 H691 C69 H692 107.490 1.50 -SF0 C69 C70 N23 116.762 3.00 -SF0 C69 C70 O10 121.175 2.80 -SF0 N23 C70 O10 122.063 1.50 -SF0 C38 C71 C72 114.209 3.00 -SF0 C38 C71 H711 108.813 1.50 -SF0 C38 C71 H712 108.813 1.50 -SF0 C72 C71 H711 108.703 1.50 -SF0 C72 C71 H712 108.703 1.50 -SF0 H711 C71 H712 107.711 1.50 -SF0 C71 C72 C73 113.468 3.00 -SF0 C71 C72 H721 108.869 1.50 -SF0 C71 C72 H722 108.869 1.50 -SF0 C73 C72 H721 108.867 1.50 -SF0 C73 C72 H722 108.867 1.50 -SF0 H721 C72 H722 107.930 1.50 -SF0 C72 C73 N24 117.063 2.62 -SF0 C72 C73 O11 120.408 1.50 -SF0 N24 C73 O11 122.527 1.50 -SF0 C43 C74 H742 109.470 1.50 -SF0 C43 C74 H741 109.470 1.50 -SF0 C43 C74 H743 109.470 1.50 -SF0 H742 C74 H741 109.470 1.50 -SF0 H742 C74 H743 109.470 1.50 -SF0 H741 C74 H743 109.470 1.50 -SF0 C48 C75 C76 115.438 2.39 -SF0 C48 C75 H751 108.418 1.50 -SF0 C48 C75 H752 108.418 1.50 -SF0 C76 C75 H751 108.462 1.50 -SF0 C76 C75 H752 108.462 1.50 -SF0 H751 C75 H752 107.490 1.50 -SF0 C75 C76 N25 116.762 3.00 -SF0 C75 C76 O12 121.175 2.80 -SF0 N25 C76 O12 122.063 1.50 -SF0 C51 C77 C78 114.209 3.00 -SF0 C51 C77 H771 108.813 1.50 -SF0 C51 C77 H772 108.813 1.50 -SF0 C78 C77 H771 108.703 1.50 -SF0 C78 C77 H772 108.703 1.50 -SF0 H771 C77 H772 107.711 1.50 -SF0 C77 C78 C79 113.468 3.00 -SF0 C77 C78 H782 108.869 1.50 -SF0 C77 C78 H781 108.869 1.50 -SF0 C79 C78 H782 108.867 1.50 -SF0 C79 C78 H781 108.867 1.50 -SF0 H782 C78 H781 107.930 1.50 -SF0 C78 C79 N26 117.063 2.62 -SF0 C78 C79 O13 120.408 1.50 -SF0 N26 C79 O13 122.527 1.50 -SF0 C61 C80 C81 114.209 3.00 -SF0 C61 C80 H801 108.813 1.50 -SF0 C61 C80 H802 108.813 1.50 -SF0 C81 C80 H801 108.703 1.50 -SF0 C81 C80 H802 108.703 1.50 -SF0 H801 C80 H802 107.711 1.50 -SF0 C80 C81 C82 113.468 3.00 -SF0 C80 C81 H811 108.869 1.50 -SF0 C80 C81 H812 108.869 1.50 -SF0 C82 C81 H811 108.867 1.50 -SF0 C82 C81 H812 108.867 1.50 -SF0 H811 C81 H812 107.930 1.50 -SF0 C81 C82 N27 117.063 2.62 -SF0 C81 C82 O14 120.408 1.50 -SF0 N27 C82 O14 122.527 1.50 -SF0 C63 C83 H832 109.470 1.50 -SF0 C63 C83 H831 109.470 1.50 -SF0 C63 C83 H833 109.470 1.50 -SF0 H832 C83 H831 109.470 1.50 -SF0 H832 C83 H833 109.470 1.50 -SF0 H831 C83 H833 109.470 1.50 -SF0 C65 C84 C85 115.629 1.50 -SF0 C65 C84 H842 108.531 1.50 -SF0 C65 C84 H841 108.531 1.50 -SF0 C85 C84 H842 108.376 1.50 -SF0 C85 C84 H841 108.376 1.50 -SF0 H842 C84 H841 107.571 1.50 -SF0 C84 C85 C86 113.194 3.00 -SF0 C84 C85 H851 109.494 1.50 -SF0 C84 C85 H852 109.494 1.50 -SF0 C86 C85 H851 109.407 1.50 -SF0 C86 C85 H852 109.407 1.50 -SF0 H851 C85 H852 107.930 1.50 -SF0 C85 C86 N28 116.443 2.17 -SF0 C85 C86 O15 121.526 2.07 -SF0 N28 C86 O15 122.032 1.50 -SF0 C88 C87 N28 112.555 3.00 -SF0 C88 C87 H872 108.903 1.50 -SF0 C88 C87 H871 108.903 1.50 -SF0 N28 C87 H872 108.796 1.50 -SF0 N28 C87 H871 108.796 1.50 -SF0 H872 C87 H871 108.043 1.50 -SF0 C87 C88 C89 112.612 3.00 -SF0 C87 C88 O04 108.543 3.00 -SF0 C87 C88 H881 108.403 3.00 -SF0 C89 C88 O04 109.010 1.50 -SF0 C89 C88 H881 109.577 1.50 -SF0 O04 C88 H881 109.940 1.50 -SF0 C88 C89 H893 109.477 1.50 -SF0 C88 C89 H892 109.477 1.50 -SF0 C88 C89 H891 109.477 1.50 -SF0 H893 C89 H892 109.425 1.50 -SF0 H893 C89 H891 109.425 1.50 -SF0 H892 C89 H891 109.425 1.50 -SF0 C67 C90 C91 112.782 3.00 -SF0 C67 C90 H901 108.983 1.50 -SF0 C67 C90 H902 108.983 1.50 -SF0 C91 C90 H901 108.950 1.50 -SF0 C91 C90 H902 108.950 1.50 -SF0 H901 C90 H902 107.658 1.50 -SF0 C90 C91 N29 116.858 1.50 -SF0 C90 C91 O16 120.779 1.50 -SF0 N29 C91 O16 122.364 1.50 -SF0 C32 N17 C40 108.128 3.00 -SF0 C30 N18 C33 126.845 3.00 -SF0 C30 N18 C50 126.742 3.00 -SF0 C33 N18 C50 106.414 1.50 -SF0 C46 N19 C53 108.742 1.50 -SF0 C56 N20 C62 108.742 1.50 -SF0 C33 N21 C52 105.259 1.50 -SF0 C64 N22 C68 108.128 3.00 -SF0 C70 N23 H232 119.975 1.50 -SF0 C70 N23 H231 119.975 1.50 -SF0 H232 N23 H231 120.050 3.00 -SF0 C73 N24 H242 119.917 2.87 -SF0 C73 N24 H241 119.917 2.87 -SF0 H242 N24 H241 120.165 3.00 -SF0 C76 N25 H252 119.975 1.50 -SF0 C76 N25 H251 119.975 1.50 -SF0 H252 N25 H251 120.050 3.00 -SF0 C79 N26 H262 119.917 2.87 -SF0 C79 N26 H261 119.917 2.87 -SF0 H262 N26 H261 120.165 3.00 -SF0 C82 N27 H271 119.917 2.87 -SF0 C82 N27 H272 119.917 2.87 -SF0 H271 N27 H272 120.165 3.00 -SF0 C86 N28 C87 123.276 3.00 -SF0 C86 N28 H281 118.025 3.00 -SF0 C87 N28 H281 118.699 1.50 -SF0 C91 N29 H291 119.975 1.50 -SF0 C91 N29 H292 119.975 1.50 -SF0 H291 N29 H292 120.050 3.00 -SF0 C37 O03 P02 121.082 1.50 -SF0 C88 O04 P02 120.743 1.50 -SF0 C34 O07 H071 109.217 3.00 -SF0 C30 O08 C41 109.502 2.85 -SF0 C44 O09 H091 109.004 3.00 -SF0 O03 P02 O04 99.698 1.50 -SF0 O03 P02 O05 109.493 3.00 -SF0 O03 P02 O06 109.493 3.00 -SF0 O04 P02 O05 108.942 3.00 -SF0 O04 P02 O06 108.942 3.00 -SF0 O05 P02 O06 118.304 1.50 -SF0 N20 RH01 N22 90.0 5.0 -SF0 N20 RH01 N19 90.0 5.0 -SF0 N20 RH01 N17 180.0 5.0 -SF0 N22 RH01 N19 180.0 5.0 -SF0 N22 RH01 N17 90.0 5.0 -SF0 N19 RH01 N17 90.0 5.0 +SF0 RH01 N17 C32 125.9360 5.0 +SF0 RH01 N17 C40 125.9360 5.0 +SF0 RH01 N19 C46 125.6290 5.0 +SF0 RH01 N19 C53 125.6290 5.0 +SF0 RH01 N20 C56 125.6290 5.0 +SF0 RH01 N20 C62 125.6290 5.0 +SF0 RH01 N22 C64 125.9360 5.0 +SF0 RH01 N22 C68 125.9360 5.0 +SF0 C34 C30 N18 113.836 2.21 +SF0 C34 C30 O08 106.114 1.65 +SF0 C34 C30 H301 109.222 1.50 +SF0 N18 C30 O08 108.593 1.50 +SF0 N18 C30 H301 109.130 1.50 +SF0 O08 C30 H301 109.833 2.53 +SF0 C32 C31 H312 109.484 1.50 +SF0 C32 C31 H311 109.484 1.50 +SF0 C32 C31 H313 109.484 1.50 +SF0 H312 C31 H311 109.496 2.13 +SF0 H312 C31 H313 109.496 2.13 +SF0 H311 C31 H313 109.496 2.13 +SF0 C31 C32 C35 113.530 3.00 +SF0 C31 C32 C68 111.229 3.00 +SF0 C31 C32 N17 110.055 3.00 +SF0 C35 C32 C68 114.334 3.00 +SF0 C35 C32 N17 104.755 3.00 +SF0 C68 C32 N17 108.813 3.00 +SF0 N18 C33 N21 112.636 1.50 +SF0 N18 C33 H331 122.941 3.00 +SF0 N21 C33 H331 124.423 1.50 +SF0 C30 C34 C37 101.348 1.50 +SF0 C30 C34 O07 110.814 3.00 +SF0 C30 C34 H341 110.342 1.91 +SF0 C37 C34 O07 112.059 3.00 +SF0 C37 C34 H341 110.368 2.92 +SF0 O07 C34 H341 110.904 1.50 +SF0 C32 C35 C36 113.530 3.00 +SF0 C32 C35 C38 104.595 3.00 +SF0 C32 C35 C69 113.530 3.00 +SF0 C36 C35 C38 114.132 1.50 +SF0 C36 C35 C69 110.191 1.50 +SF0 C38 C35 C69 107.144 1.50 +SF0 C35 C36 H361 109.469 1.50 +SF0 C35 C36 H362 109.469 1.50 +SF0 C35 C36 H363 109.469 1.50 +SF0 H361 C36 H362 109.332 1.58 +SF0 H361 C36 H363 109.332 1.58 +SF0 H362 C36 H363 109.332 1.58 +SF0 C34 C37 C41 102.511 1.50 +SF0 C34 C37 O03 111.755 2.80 +SF0 C34 C37 H371 110.368 2.92 +SF0 C41 C37 O03 109.279 2.42 +SF0 C41 C37 H371 110.726 2.46 +SF0 O03 C37 H371 110.576 1.50 +SF0 C35 C38 C40 103.889 3.00 +SF0 C35 C38 C71 118.950 1.50 +SF0 C35 C38 H381 108.277 1.50 +SF0 C40 C38 C71 111.549 3.00 +SF0 C40 C38 H381 111.033 3.00 +SF0 C71 C38 H381 109.515 1.50 +SF0 C42 C39 C52 119.252 1.50 +SF0 C42 C39 H391 120.235 1.50 +SF0 C52 C39 H391 120.513 1.50 +SF0 C38 C40 C43 124.518 3.00 +SF0 C38 C40 N17 112.289 2.95 +SF0 C43 C40 N17 123.194 3.00 +SF0 C37 C41 C44 114.817 2.32 +SF0 C37 C41 O08 105.543 1.50 +SF0 C37 C41 H411 109.150 1.50 +SF0 C44 C41 O08 109.116 1.52 +SF0 C44 C41 H411 108.980 1.50 +SF0 O08 C41 H411 109.120 1.50 +SF0 C39 C42 C45 120.222 1.50 +SF0 C39 C42 C55 119.582 1.50 +SF0 C45 C42 C55 120.196 1.50 +SF0 C40 C43 C46 122.150 3.00 +SF0 C40 C43 C74 118.925 1.50 +SF0 C46 C43 C74 118.925 1.50 +SF0 C41 C44 O09 111.425 3.00 +SF0 C41 C44 H442 109.295 2.17 +SF0 C41 C44 H441 109.295 2.17 +SF0 O09 C44 H442 109.289 1.50 +SF0 O09 C44 H441 109.289 1.50 +SF0 H442 C44 H441 108.243 3.00 +SF0 C42 C45 C47 120.222 1.50 +SF0 C42 C45 C57 120.196 1.50 +SF0 C47 C45 C57 119.582 1.50 +SF0 C43 C46 C48 124.721 3.00 +SF0 C43 C46 N19 123.098 1.50 +SF0 C48 C46 N19 112.181 1.50 +SF0 C45 C47 C50 118.842 1.50 +SF0 C45 C47 H471 120.220 1.50 +SF0 C50 C47 H471 120.939 1.50 +SF0 C46 C48 C49 110.864 1.70 +SF0 C46 C48 C51 103.889 3.00 +SF0 C46 C48 C75 111.549 3.00 +SF0 C49 C48 C51 111.605 1.50 +SF0 C49 C48 C75 110.778 1.50 +SF0 C51 C48 C75 106.147 3.00 +SF0 C48 C49 H491 109.463 1.50 +SF0 C48 C49 H493 109.463 1.50 +SF0 C48 C49 H492 109.463 1.50 +SF0 H491 C49 H493 109.332 1.58 +SF0 H491 C49 H492 109.332 1.58 +SF0 H493 C49 H492 109.332 1.58 +SF0 C47 C50 C52 121.281 1.50 +SF0 C47 C50 N18 132.299 1.74 +SF0 C52 C50 N18 106.420 1.50 +SF0 C48 C51 C53 103.889 3.00 +SF0 C48 C51 C77 114.479 1.67 +SF0 C48 C51 H511 110.439 1.50 +SF0 C53 C51 C77 111.549 3.00 +SF0 C53 C51 H511 111.033 3.00 +SF0 C77 C51 H511 109.515 1.50 +SF0 C39 C52 C50 120.181 1.50 +SF0 C39 C52 N21 130.548 1.50 +SF0 C50 C52 N21 109.271 3.00 +SF0 C51 C53 C54 123.392 3.00 +SF0 C51 C53 N19 113.183 1.78 +SF0 C54 C53 N19 123.425 3.00 +SF0 C53 C54 C56 124.283 3.00 +SF0 C53 C54 H541 117.859 2.75 +SF0 C56 C54 H541 117.859 2.75 +SF0 C42 C55 H551 109.570 1.50 +SF0 C42 C55 H552 109.570 1.50 +SF0 C42 C55 H553 109.570 1.50 +SF0 H551 C55 H552 109.334 1.91 +SF0 H551 C55 H553 109.334 1.91 +SF0 H552 C55 H553 109.334 1.91 +SF0 C54 C56 C58 122.652 2.57 +SF0 C54 C56 N20 123.534 3.00 +SF0 C58 C56 N20 113.814 1.50 +SF0 C45 C57 H572 109.570 1.50 +SF0 C45 C57 H573 109.570 1.50 +SF0 C45 C57 H571 109.570 1.50 +SF0 H572 C57 H573 109.334 1.91 +SF0 H572 C57 H571 109.334 1.91 +SF0 H573 C57 H571 109.334 1.91 +SF0 C56 C58 C59 110.864 1.70 +SF0 C56 C58 C60 110.864 1.70 +SF0 C56 C58 C61 103.889 3.00 +SF0 C59 C58 C60 109.315 1.50 +SF0 C59 C58 C61 112.404 3.00 +SF0 C60 C58 C61 112.404 3.00 +SF0 C58 C59 H592 109.464 1.50 +SF0 C58 C59 H591 109.464 1.50 +SF0 C58 C59 H593 109.464 1.50 +SF0 H592 C59 H591 109.332 1.58 +SF0 H592 C59 H593 109.332 1.58 +SF0 H591 C59 H593 109.332 1.58 +SF0 C58 C60 H603 109.464 1.50 +SF0 C58 C60 H601 109.464 1.50 +SF0 C58 C60 H602 109.464 1.50 +SF0 H603 C60 H601 109.332 1.58 +SF0 H603 C60 H602 109.332 1.58 +SF0 H601 C60 H602 109.332 1.58 +SF0 C58 C61 C62 103.889 3.00 +SF0 C58 C61 C80 115.886 3.00 +SF0 C58 C61 H611 110.273 1.50 +SF0 C62 C61 C80 111.549 3.00 +SF0 C62 C61 H611 111.033 3.00 +SF0 C80 C61 H611 109.515 1.50 +SF0 C61 C62 C63 124.895 3.00 +SF0 C61 C62 N20 111.833 1.78 +SF0 C63 C62 N20 123.272 1.50 +SF0 C62 C63 C64 122.150 3.00 +SF0 C62 C63 C83 118.925 1.50 +SF0 C64 C63 C83 118.925 1.50 +SF0 C63 C64 C65 124.518 3.00 +SF0 C63 C64 N22 123.194 3.00 +SF0 C65 C64 N22 112.289 2.95 +SF0 C64 C65 C66 110.864 1.70 +SF0 C64 C65 C67 103.889 3.00 +SF0 C64 C65 C84 111.549 3.00 +SF0 C66 C65 C67 111.996 1.50 +SF0 C66 C65 C84 109.774 1.50 +SF0 C67 C65 C84 110.822 1.50 +SF0 C65 C66 H661 109.463 1.50 +SF0 C65 C66 H663 109.463 1.50 +SF0 C65 C66 H662 109.463 1.50 +SF0 H661 C66 H663 109.332 1.58 +SF0 H661 C66 H662 109.332 1.58 +SF0 H663 C66 H662 109.332 1.58 +SF0 C65 C67 C68 104.595 3.00 +SF0 C65 C67 C90 115.816 1.50 +SF0 C65 C67 H671 107.985 1.50 +SF0 C68 C67 C90 114.226 3.00 +SF0 C68 C67 H671 107.700 2.40 +SF0 C90 C67 H671 108.011 1.50 +SF0 C32 C68 C67 114.334 3.00 +SF0 C32 C68 N22 108.813 3.00 +SF0 C32 C68 H681 108.123 1.50 +SF0 C67 C68 N22 104.755 3.00 +SF0 C67 C68 H681 110.152 2.22 +SF0 N22 C68 H681 110.121 1.50 +SF0 C35 C69 C70 115.051 1.50 +SF0 C35 C69 H691 108.507 1.50 +SF0 C35 C69 H692 108.507 1.50 +SF0 C70 C69 H691 108.462 1.50 +SF0 C70 C69 H692 108.462 1.50 +SF0 H691 C69 H692 107.490 1.50 +SF0 C69 C70 N23 116.762 3.00 +SF0 C69 C70 O10 121.175 2.80 +SF0 N23 C70 O10 122.063 1.50 +SF0 C38 C71 C72 114.209 3.00 +SF0 C38 C71 H711 108.813 1.50 +SF0 C38 C71 H712 108.813 1.50 +SF0 C72 C71 H711 108.703 1.50 +SF0 C72 C71 H712 108.703 1.50 +SF0 H711 C71 H712 107.711 1.50 +SF0 C71 C72 C73 113.468 3.00 +SF0 C71 C72 H721 108.869 1.50 +SF0 C71 C72 H722 108.869 1.50 +SF0 C73 C72 H721 108.867 1.50 +SF0 C73 C72 H722 108.867 1.50 +SF0 H721 C72 H722 107.930 1.50 +SF0 C72 C73 N24 117.063 2.62 +SF0 C72 C73 O11 120.408 1.50 +SF0 N24 C73 O11 122.527 1.50 +SF0 C43 C74 H742 109.470 1.50 +SF0 C43 C74 H741 109.470 1.50 +SF0 C43 C74 H743 109.470 1.50 +SF0 H742 C74 H741 109.470 1.50 +SF0 H742 C74 H743 109.470 1.50 +SF0 H741 C74 H743 109.470 1.50 +SF0 C48 C75 C76 115.438 2.39 +SF0 C48 C75 H751 108.418 1.50 +SF0 C48 C75 H752 108.418 1.50 +SF0 C76 C75 H751 108.462 1.50 +SF0 C76 C75 H752 108.462 1.50 +SF0 H751 C75 H752 107.490 1.50 +SF0 C75 C76 N25 116.762 3.00 +SF0 C75 C76 O12 121.175 2.80 +SF0 N25 C76 O12 122.063 1.50 +SF0 C51 C77 C78 114.209 3.00 +SF0 C51 C77 H771 108.813 1.50 +SF0 C51 C77 H772 108.813 1.50 +SF0 C78 C77 H771 108.703 1.50 +SF0 C78 C77 H772 108.703 1.50 +SF0 H771 C77 H772 107.711 1.50 +SF0 C77 C78 C79 113.468 3.00 +SF0 C77 C78 H782 108.869 1.50 +SF0 C77 C78 H781 108.869 1.50 +SF0 C79 C78 H782 108.867 1.50 +SF0 C79 C78 H781 108.867 1.50 +SF0 H782 C78 H781 107.930 1.50 +SF0 C78 C79 N26 117.063 2.62 +SF0 C78 C79 O13 120.408 1.50 +SF0 N26 C79 O13 122.527 1.50 +SF0 C61 C80 C81 114.209 3.00 +SF0 C61 C80 H801 108.813 1.50 +SF0 C61 C80 H802 108.813 1.50 +SF0 C81 C80 H801 108.703 1.50 +SF0 C81 C80 H802 108.703 1.50 +SF0 H801 C80 H802 107.711 1.50 +SF0 C80 C81 C82 113.468 3.00 +SF0 C80 C81 H811 108.869 1.50 +SF0 C80 C81 H812 108.869 1.50 +SF0 C82 C81 H811 108.867 1.50 +SF0 C82 C81 H812 108.867 1.50 +SF0 H811 C81 H812 107.930 1.50 +SF0 C81 C82 N27 117.063 2.62 +SF0 C81 C82 O14 120.408 1.50 +SF0 N27 C82 O14 122.527 1.50 +SF0 C63 C83 H832 109.470 1.50 +SF0 C63 C83 H831 109.470 1.50 +SF0 C63 C83 H833 109.470 1.50 +SF0 H832 C83 H831 109.470 1.50 +SF0 H832 C83 H833 109.470 1.50 +SF0 H831 C83 H833 109.470 1.50 +SF0 C65 C84 C85 115.629 1.50 +SF0 C65 C84 H842 108.531 1.50 +SF0 C65 C84 H841 108.531 1.50 +SF0 C85 C84 H842 108.376 1.50 +SF0 C85 C84 H841 108.376 1.50 +SF0 H842 C84 H841 107.571 1.50 +SF0 C84 C85 C86 113.194 3.00 +SF0 C84 C85 H851 109.494 1.50 +SF0 C84 C85 H852 109.494 1.50 +SF0 C86 C85 H851 109.407 1.50 +SF0 C86 C85 H852 109.407 1.50 +SF0 H851 C85 H852 107.930 1.50 +SF0 C85 C86 N28 116.443 2.17 +SF0 C85 C86 O15 121.526 2.07 +SF0 N28 C86 O15 122.032 1.50 +SF0 C88 C87 N28 112.555 3.00 +SF0 C88 C87 H872 108.903 1.50 +SF0 C88 C87 H871 108.903 1.50 +SF0 N28 C87 H872 108.796 1.50 +SF0 N28 C87 H871 108.796 1.50 +SF0 H872 C87 H871 108.043 1.50 +SF0 C87 C88 C89 112.612 3.00 +SF0 C87 C88 O04 108.543 3.00 +SF0 C87 C88 H881 108.403 3.00 +SF0 C89 C88 O04 109.010 1.50 +SF0 C89 C88 H881 109.577 1.50 +SF0 O04 C88 H881 109.940 1.50 +SF0 C88 C89 H893 109.477 1.50 +SF0 C88 C89 H892 109.477 1.50 +SF0 C88 C89 H891 109.477 1.50 +SF0 H893 C89 H892 109.425 1.50 +SF0 H893 C89 H891 109.425 1.50 +SF0 H892 C89 H891 109.425 1.50 +SF0 C67 C90 C91 112.782 3.00 +SF0 C67 C90 H901 108.983 1.50 +SF0 C67 C90 H902 108.983 1.50 +SF0 C91 C90 H901 108.950 1.50 +SF0 C91 C90 H902 108.950 1.50 +SF0 H901 C90 H902 107.658 1.50 +SF0 C90 C91 N29 116.858 1.50 +SF0 C90 C91 O16 120.779 1.50 +SF0 N29 C91 O16 122.364 1.50 +SF0 C32 N17 C40 108.128 3.00 +SF0 C30 N18 C33 126.845 3.00 +SF0 C30 N18 C50 126.742 3.00 +SF0 C33 N18 C50 106.414 1.50 +SF0 C46 N19 C53 108.742 1.50 +SF0 C56 N20 C62 108.742 1.50 +SF0 C33 N21 C52 105.259 1.50 +SF0 C64 N22 C68 108.128 3.00 +SF0 C70 N23 H232 119.975 1.50 +SF0 C70 N23 H231 119.975 1.50 +SF0 H232 N23 H231 120.050 3.00 +SF0 C73 N24 H242 119.917 2.87 +SF0 C73 N24 H241 119.917 2.87 +SF0 H242 N24 H241 120.165 3.00 +SF0 C76 N25 H252 119.975 1.50 +SF0 C76 N25 H251 119.975 1.50 +SF0 H252 N25 H251 120.050 3.00 +SF0 C79 N26 H262 119.917 2.87 +SF0 C79 N26 H261 119.917 2.87 +SF0 H262 N26 H261 120.165 3.00 +SF0 C82 N27 H271 119.917 2.87 +SF0 C82 N27 H272 119.917 2.87 +SF0 H271 N27 H272 120.165 3.00 +SF0 C86 N28 C87 123.276 3.00 +SF0 C86 N28 H281 118.025 3.00 +SF0 C87 N28 H281 118.699 1.50 +SF0 C91 N29 H291 119.975 1.50 +SF0 C91 N29 H292 119.975 1.50 +SF0 H291 N29 H292 120.050 3.00 +SF0 C37 O03 P02 121.082 1.50 +SF0 C88 O04 P02 120.743 1.50 +SF0 C34 O07 H071 109.217 3.00 +SF0 C30 O08 C41 109.502 2.85 +SF0 C44 O09 H091 109.004 3.00 +SF0 O03 P02 O04 99.698 1.50 +SF0 O03 P02 O05 109.493 3.00 +SF0 O03 P02 O06 109.493 3.00 +SF0 O04 P02 O05 108.942 3.00 +SF0 O04 P02 O06 108.942 3.00 +SF0 O05 P02 O06 118.304 1.50 +SF0 N20 RH01 N22 89.97 0.65 +SF0 N20 RH01 N19 89.97 0.65 +SF0 N20 RH01 N17 176.23 2.74 +SF0 N22 RH01 N19 176.23 2.74 +SF0 N22 RH01 N17 89.97 0.65 +SF0 N19 RH01 N17 89.97 0.65 loop_ _chem_comp_tor.comp_id @@ -951,115 +958,94 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SF0 sp3_sp3_5 N18 C30 C34 O07 60.000 10.0 3 -SF0 sp2_sp3_40 C33 N18 C30 C34 150.000 20.0 6 -SF0 sp3_sp3_85 C34 C30 O08 C41 180.000 10.0 3 -SF0 sp2_sp2_43 C38 C40 C43 C46 180.000 5.0 2 -SF0 sp2_sp2_46 N17 C40 C43 C74 180.000 5.0 2 -SF0 sp2_sp2_1 C38 C40 N17 C32 0.000 5.0 1 -SF0 sp3_sp3_139 C37 C41 C44 O09 180.000 10.0 3 -SF0 sp3_sp3_29 C44 C41 O08 C30 180.000 10.0 3 -SF0 const_21 C39 C42 C45 C47 0.000 0.0 1 -SF0 const_24 C55 C42 C45 C57 0.000 0.0 1 -SF0 sp2_sp3_49 C39 C42 C55 H551 150.000 20.0 6 -SF0 sp2_sp2_47 C74 C43 C46 C48 180.000 5.0 2 -SF0 sp2_sp2_50 C40 C43 C46 N19 180.000 5.0 2 -SF0 sp2_sp3_55 C40 C43 C74 H742 0.000 20.0 6 -SF0 sp3_sp3_148 C41 C44 O09 H091 180.000 10.0 3 -SF0 const_25 C42 C45 C47 C50 0.000 0.0 1 -SF0 const_28 C57 C45 C47 H471 0.000 0.0 1 -SF0 sp2_sp3_61 C42 C45 C57 H572 150.000 20.0 6 -SF0 sp2_sp3_11 C43 C46 C48 C49 -60.000 20.0 6 -SF0 sp2_sp2_51 C48 C46 N19 C53 0.000 5.0 1 -SF0 const_29 C45 C47 C50 C52 0.000 0.0 1 -SF0 const_32 H471 C47 C50 N18 0.000 0.0 1 -SF0 sp3_sp3_157 C75 C48 C49 H491 -60.000 10.0 3 -SF0 sp3_sp3_53 C49 C48 C51 C77 -60.000 10.0 3 -SF0 sp3_sp3_163 C49 C48 C75 C76 60.000 10.0 3 -SF0 sp3_sp3_88 H312 C31 C32 C35 180.000 10.0 3 -SF0 const_11 C47 C50 C52 C39 0.000 0.0 1 -SF0 const_14 N18 C50 C52 N21 0.000 0.0 1 -SF0 const_sp2_sp2_7 C52 C50 N18 C33 0.000 0.0 1 -SF0 const_10 C47 C50 N18 C30 0.000 0.0 1 -SF0 sp2_sp3_17 C54 C53 C51 C77 -60.000 20.0 6 -SF0 sp3_sp3_169 C48 C51 C77 C78 180.000 10.0 3 -SF0 const_15 C50 C52 N21 C33 0.000 0.0 1 -SF0 sp2_sp2_53 C51 C53 C54 C56 180.000 5.0 2 -SF0 sp2_sp2_56 N19 C53 C54 H541 180.000 5.0 2 -SF0 sp2_sp2_33 C51 C53 N19 C46 0.000 5.0 1 -SF0 sp2_sp2_57 C53 C54 C56 C58 180.000 5.0 2 -SF0 sp2_sp2_60 H541 C54 C56 N20 180.000 5.0 2 -SF0 sp2_sp3_24 C54 C56 C58 C59 60.000 20.0 6 -SF0 sp2_sp2_61 C58 C56 N20 C62 0.000 5.0 1 -SF0 sp3_sp3_184 C60 C58 C59 H592 -60.000 10.0 3 -SF0 sp3_sp3_193 C59 C58 C60 H603 -60.000 10.0 3 -SF0 sp3_sp3_62 C59 C58 C61 C80 -60.000 10.0 3 -SF0 sp3_sp3_97 C31 C32 C68 C67 180.000 10.0 3 -SF0 sp3_sp3_35 C31 C32 C35 C36 60.000 10.0 3 -SF0 sp2_sp3_47 C40 N17 C32 C31 120.000 20.0 6 -SF0 sp2_sp3_29 C63 C62 C61 C80 -60.000 20.0 6 -SF0 sp3_sp3_196 C58 C61 C80 C81 180.000 10.0 3 -SF0 sp2_sp2_63 C61 C62 C63 C64 180.000 5.0 2 -SF0 sp2_sp2_66 N20 C62 C63 C83 180.000 5.0 2 -SF0 sp2_sp2_35 C61 C62 N20 C56 0.000 5.0 1 -SF0 sp2_sp2_67 C83 C63 C64 C65 180.000 5.0 2 -SF0 sp2_sp2_70 C62 C63 C64 N22 180.000 5.0 2 -SF0 sp2_sp3_67 C62 C63 C83 H832 0.000 20.0 6 -SF0 sp2_sp3_35 C63 C64 C65 C66 -60.000 20.0 6 -SF0 sp2_sp2_71 C65 C64 N22 C68 0.000 5.0 1 -SF0 sp3_sp3_211 C84 C65 C66 H661 -60.000 10.0 3 -SF0 sp3_sp3_71 C66 C65 C67 C90 -60.000 10.0 3 -SF0 sp3_sp3_217 C66 C65 C84 C85 60.000 10.0 3 -SF0 sp3_sp3_80 C90 C67 C68 C32 60.000 10.0 3 -SF0 sp3_sp3_223 C65 C67 C90 C91 180.000 10.0 3 -SF0 sp2_sp3_38 C64 N22 C68 C32 120.000 20.0 6 -SF0 sp2_sp3_74 N23 C70 C69 C35 120.000 20.0 6 -SF0 const_sp2_sp2_3 N21 C33 N18 C50 0.000 0.0 1 -SF0 const_sp2_sp2_6 H331 C33 N18 C30 0.000 0.0 1 -SF0 const_37 N18 C33 N21 C52 0.000 0.0 1 -SF0 sp2_sp2_73 C69 C70 N23 H232 180.000 5.0 2 -SF0 sp2_sp2_76 O10 C70 N23 H231 180.000 5.0 2 -SF0 sp3_sp3_232 C38 C71 C72 C73 180.000 10.0 3 -SF0 sp2_sp3_80 N24 C73 C72 C71 120.000 20.0 6 -SF0 sp2_sp2_77 C72 C73 N24 H242 180.000 5.0 2 -SF0 sp2_sp2_80 O11 C73 N24 H241 180.000 5.0 2 -SF0 sp2_sp3_86 N25 C76 C75 C48 120.000 20.0 6 -SF0 sp2_sp2_81 C75 C76 N25 H252 180.000 5.0 2 -SF0 sp2_sp2_84 O12 C76 N25 H251 180.000 5.0 2 -SF0 sp3_sp3_241 C51 C77 C78 C79 180.000 10.0 3 -SF0 sp2_sp3_92 N26 C79 C78 C77 120.000 20.0 6 -SF0 sp2_sp2_85 C78 C79 N26 H262 180.000 5.0 2 -SF0 sp2_sp2_88 O13 C79 N26 H261 180.000 5.0 2 -SF0 sp3_sp3_14 O07 C34 C37 O03 -60.000 10.0 3 -SF0 sp3_sp3_106 C30 C34 O07 H071 180.000 10.0 3 -SF0 sp3_sp3_250 C61 C80 C81 C82 180.000 10.0 3 -SF0 sp2_sp3_98 N27 C82 C81 C80 120.000 20.0 6 -SF0 sp2_sp2_89 C81 C82 N27 H271 180.000 5.0 2 -SF0 sp2_sp2_92 O14 C82 N27 H272 180.000 5.0 2 -SF0 sp3_sp3_259 C65 C84 C85 C86 180.000 10.0 3 -SF0 sp2_sp3_104 N28 C86 C85 C84 120.000 20.0 6 -SF0 sp2_sp2_93 C85 C86 N28 C87 180.000 5.0 2 -SF0 sp2_sp2_96 O15 C86 N28 H281 180.000 5.0 2 -SF0 sp3_sp3_268 N28 C87 C88 C89 180.000 10.0 3 -SF0 sp2_sp3_110 C86 N28 C87 C88 120.000 20.0 6 -SF0 sp3_sp3_277 C87 C88 C89 H893 180.000 10.0 3 -SF0 sp3_sp3_286 C87 C88 O04 P02 180.000 10.0 3 -SF0 sp3_sp3_121 C36 C35 C69 C70 60.000 10.0 3 -SF0 sp3_sp3_115 C69 C35 C36 H361 -60.000 10.0 3 -SF0 sp3_sp3_44 C36 C35 C38 C71 -60.000 10.0 3 -SF0 sp2_sp3_116 N29 C91 C90 C67 120.000 20.0 6 -SF0 sp2_sp2_97 C90 C91 N29 H291 180.000 5.0 2 -SF0 sp2_sp2_100 O16 C91 N29 H292 180.000 5.0 2 -SF0 sp3_sp3_290 C37 O03 P02 O04 -60.000 10.0 3 -SF0 sp3_sp3_292 C88 O04 P02 O03 180.000 10.0 3 -SF0 sp3_sp3_23 O03 C37 C41 C44 60.000 10.0 3 -SF0 sp3_sp3_127 C34 C37 O03 P02 180.000 10.0 3 -SF0 sp2_sp3_5 C43 C40 C38 C71 -60.000 20.0 6 -SF0 sp3_sp3_130 C35 C38 C71 C72 180.000 10.0 3 -SF0 const_17 C52 C39 C42 C45 0.000 0.0 1 -SF0 const_20 H391 C39 C42 C55 0.000 0.0 1 -SF0 const_39 C42 C39 C52 C50 0.000 0.0 1 -SF0 const_42 H391 C39 C52 N21 0.000 0.0 1 +SF0 sp3_sp3_1 N18 C30 C34 O07 60.000 10.0 3 +SF0 sp2_sp3_1 C33 N18 C30 C34 150.000 20.0 6 +SF0 sp3_sp3_2 C34 C30 O08 C41 180.000 10.0 3 +SF0 sp2_sp2_1 C38 C40 C43 C74 0.000 5.0 2 +SF0 sp2_sp2_2 C43 C40 N17 C32 180.000 5.0 1 +SF0 sp3_sp3_3 C37 C41 C44 O09 180.000 10.0 3 +SF0 sp3_sp3_4 C44 C41 O08 C30 180.000 10.0 3 +SF0 const_0 C55 C42 C45 C57 0.000 0.0 1 +SF0 sp2_sp3_2 C39 C42 C55 H551 150.000 20.0 6 +SF0 sp2_sp2_3 C74 C43 C46 C48 180.000 5.0 2 +SF0 sp2_sp3_3 C40 C43 C74 H742 0.000 20.0 6 +SF0 sp3_sp3_5 C41 C44 O09 H091 180.000 10.0 3 +SF0 const_1 C57 C45 C47 C50 180.000 0.0 1 +SF0 sp2_sp3_4 C42 C45 C57 H572 150.000 20.0 6 +SF0 sp2_sp3_5 C43 C46 C48 C49 -60.000 20.0 6 +SF0 sp2_sp2_4 C43 C46 N19 C53 180.000 5.0 1 +SF0 const_2 C45 C47 C50 C52 0.000 0.0 1 +SF0 sp3_sp3_6 C75 C48 C49 H491 -60.000 10.0 3 +SF0 sp3_sp3_7 C49 C48 C51 C77 -60.000 10.0 3 +SF0 sp3_sp3_8 C49 C48 C75 C76 60.000 10.0 3 +SF0 sp3_sp3_9 H312 C31 C32 C35 180.000 10.0 3 +SF0 const_3 C47 C50 C52 C39 0.000 0.0 1 +SF0 const_4 C47 C50 N18 C30 0.000 0.0 1 +SF0 sp2_sp3_6 C54 C53 C51 C77 -60.000 20.0 6 +SF0 sp3_sp3_10 C48 C51 C77 C78 180.000 10.0 3 +SF0 const_5 C39 C52 N21 C33 180.000 0.0 1 +SF0 sp2_sp2_5 C51 C53 C54 C56 180.000 5.0 2 +SF0 sp2_sp2_6 C54 C53 N19 C46 180.000 5.0 1 +SF0 sp2_sp2_7 C53 C54 C56 C58 180.000 5.0 2 +SF0 sp2_sp3_7 C54 C56 C58 C59 60.000 20.0 6 +SF0 sp2_sp2_8 C54 C56 N20 C62 180.000 5.0 1 +SF0 sp3_sp3_11 C60 C58 C59 H592 -60.000 10.0 3 +SF0 sp3_sp3_12 C59 C58 C60 H603 -60.000 10.0 3 +SF0 sp3_sp3_13 C59 C58 C61 C80 -60.000 10.0 3 +SF0 sp3_sp3_14 C31 C32 C68 C67 180.000 10.0 3 +SF0 sp3_sp3_15 C31 C32 C35 C36 60.000 10.0 3 +SF0 sp2_sp3_8 C40 N17 C32 C31 120.000 20.0 6 +SF0 sp2_sp3_9 C63 C62 C61 C80 -60.000 20.0 6 +SF0 sp3_sp3_16 C58 C61 C80 C81 180.000 10.0 3 +SF0 sp2_sp2_9 C61 C62 C63 C83 0.000 5.0 2 +SF0 sp2_sp2_10 C63 C62 N20 C56 180.000 5.0 1 +SF0 sp2_sp2_11 C83 C63 C64 C65 180.000 5.0 2 +SF0 sp2_sp3_10 C62 C63 C83 H832 0.000 20.0 6 +SF0 sp2_sp3_11 C63 C64 C65 C66 -60.000 20.0 6 +SF0 sp2_sp2_12 C63 C64 N22 C68 180.000 5.0 1 +SF0 sp3_sp3_17 C84 C65 C66 H661 -60.000 10.0 3 +SF0 sp3_sp3_18 C66 C65 C67 C90 -60.000 10.0 3 +SF0 sp3_sp3_19 C66 C65 C84 C85 60.000 10.0 3 +SF0 sp3_sp3_20 C90 C67 C68 C32 60.000 10.0 3 +SF0 sp3_sp3_21 C65 C67 C90 C91 180.000 10.0 3 +SF0 sp2_sp3_12 C64 N22 C68 C32 120.000 20.0 6 +SF0 sp2_sp3_13 N23 C70 C69 C35 120.000 20.0 6 +SF0 const_6 N21 C33 N18 C30 180.000 0.0 1 +SF0 const_7 N18 C33 N21 C52 0.000 0.0 1 +SF0 sp2_sp2_13 C69 C70 N23 H232 180.000 5.0 2 +SF0 sp3_sp3_22 C38 C71 C72 C73 180.000 10.0 3 +SF0 sp2_sp3_14 N24 C73 C72 C71 120.000 20.0 6 +SF0 sp2_sp2_14 C72 C73 N24 H242 180.000 5.0 2 +SF0 sp2_sp3_15 N25 C76 C75 C48 120.000 20.0 6 +SF0 sp2_sp2_15 C75 C76 N25 H252 180.000 5.0 2 +SF0 sp3_sp3_23 C51 C77 C78 C79 180.000 10.0 3 +SF0 sp2_sp3_16 N26 C79 C78 C77 120.000 20.0 6 +SF0 sp2_sp2_16 C78 C79 N26 H262 180.000 5.0 2 +SF0 sp3_sp3_24 O07 C34 C37 O03 -60.000 10.0 3 +SF0 sp3_sp3_25 C30 C34 O07 H071 180.000 10.0 3 +SF0 sp3_sp3_26 C61 C80 C81 C82 180.000 10.0 3 +SF0 sp2_sp3_17 N27 C82 C81 C80 120.000 20.0 6 +SF0 sp2_sp2_17 C81 C82 N27 H271 180.000 5.0 2 +SF0 sp3_sp3_27 C65 C84 C85 C86 180.000 10.0 3 +SF0 sp2_sp3_18 N28 C86 C85 C84 120.000 20.0 6 +SF0 sp2_sp2_18 C85 C86 N28 C87 180.000 5.0 2 +SF0 sp3_sp3_28 N28 C87 C88 C89 180.000 10.0 3 +SF0 sp2_sp3_19 C86 N28 C87 C88 120.000 20.0 6 +SF0 sp3_sp3_29 C87 C88 C89 H893 180.000 10.0 3 +SF0 sp3_sp3_30 C87 C88 O04 P02 180.000 10.0 3 +SF0 sp3_sp3_31 C36 C35 C69 C70 60.000 10.0 3 +SF0 sp3_sp3_32 C69 C35 C36 H361 -60.000 10.0 3 +SF0 sp3_sp3_33 C36 C35 C38 C71 -60.000 10.0 3 +SF0 sp2_sp3_20 N29 C91 C90 C67 120.000 20.0 6 +SF0 sp2_sp2_19 C90 C91 N29 H291 180.000 5.0 2 +SF0 sp3_sp3_34 C37 O03 P02 O04 -60.000 10.0 3 +SF0 sp3_sp3_35 C88 O04 P02 O03 180.000 10.0 3 +SF0 sp3_sp3_36 O03 C37 C41 C44 60.000 10.0 3 +SF0 sp3_sp3_37 C34 C37 O03 P02 180.000 10.0 3 +SF0 sp2_sp3_21 C43 C40 C38 C71 -60.000 20.0 6 +SF0 sp3_sp3_38 C35 C38 C71 C72 180.000 10.0 3 +SF0 const_8 C52 C39 C42 C55 180.000 0.0 1 +SF0 const_9 C42 C39 C52 C50 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -1078,19 +1064,35 @@ SF0 chir_6 C38 C40 C35 C71 positive SF0 chir_7 C41 O08 C37 C44 negative SF0 chir_8 C48 C46 C51 C75 positive SF0 chir_9 C51 C53 C48 C77 positive -SF0 chir_10 C61 C62 C58 C80 positive -SF0 chir_11 C65 C64 C67 C84 negative -SF0 chir_12 C67 C68 C65 C90 negative -SF0 chir_13 C68 N22 C32 C67 negative -SF0 chir_14 C88 O04 C87 C89 negative -SF0 chir_15 P02 O03 O04 O06 both -SF0 chir_16 C58 C56 C61 C59 both +SF0 chir_10 C58 C56 C61 C59 both +SF0 chir_11 C61 C62 C58 C80 positive +SF0 chir_12 C65 C64 C67 C84 negative +SF0 chir_13 C67 C68 C65 C90 negative +SF0 chir_14 C68 N22 C32 C67 negative +SF0 chir_15 C88 O04 C87 C89 negative +SF0 chir_16 P02 O03 O04 O06 both loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SF0 plan-26 RH01 0.060 +SF0 plan-26 N17 0.060 +SF0 plan-26 C32 0.060 +SF0 plan-26 C40 0.060 +SF0 plan-27 RH01 0.060 +SF0 plan-27 N19 0.060 +SF0 plan-27 C46 0.060 +SF0 plan-27 C53 0.060 +SF0 plan-28 RH01 0.060 +SF0 plan-28 N20 0.060 +SF0 plan-28 C56 0.060 +SF0 plan-28 C62 0.060 +SF0 plan-29 RH01 0.060 +SF0 plan-29 N22 0.060 +SF0 plan-29 C64 0.060 +SF0 plan-29 C68 0.060 SF0 plan-1 C39 0.020 SF0 plan-1 C42 0.020 SF0 plan-1 C45 0.020 @@ -1252,14 +1254,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SF0 acedrg 290 "dictionary generator" -SF0 acedrg_database 12 "data source" -SF0 rdkit 2019.09.1 "Chemoinformatics tool" -SF0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SF0 servalcat 0.4.62 'optimization tool' +SF0 acedrg 311 'dictionary generator' +SF0 'acedrg_database' 12 'data source' +SF0 rdkit 2019.09.1 'Chemoinformatics tool' +SF0 servalcat 0.4.93 'optimization tool' +SF0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SF3.cif b/s/SF3.cif index 9e8b445c91..f7d0acc8a5 100644 --- a/s/SF3.cif +++ b/s/SF3.cif @@ -13,19 +13,20 @@ data_comp_SF3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SF3 FE1 FE FE 0.00 48.642 33.875 38.983 -SF3 FE3 FE FE 0.00 50.367 31.900 39.050 -SF3 FE4 FE FE 0.00 50.570 35.438 38.146 -SF3 FE7 FE FE 0.00 47.833 35.012 35.250 -SF3 S1 S S -2.00 48.335 31.833 38.040 -SF3 S2 S S -2.00 48.430 35.490 37.388 -SF3 S3 S S -2.00 50.728 33.986 39.896 +SF3 FE1 FE1 FE FE 0.00 49.046 33.807 38.633 +SF3 FE3 FE3 FE FE 0.00 50.255 32.045 39.066 +SF3 FE4 FE4 FE FE 0.00 50.449 35.283 38.235 +SF3 FE7 FE7 FE FE 0.00 47.816 34.971 35.242 +SF3 S1 S1 S S -2.00 48.105 31.714 38.233 +SF3 S2 S2 S S -2.00 48.287 35.670 37.457 +SF3 S3 S3 S S -2.00 50.784 34.028 40.169 loop_ _chem_comp_bond.comp_id @@ -36,25 +37,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SF3 FE1 S1 SING 2.27 0.04 2.27 0.04 -SF3 FE1 S2 SING 2.28 0.04 2.28 0.04 -SF3 FE1 S3 SING 2.28 0.04 2.28 0.04 -SF3 FE3 S1 SING 2.27 0.04 2.27 0.04 -SF3 FE3 S3 SING 2.28 0.04 2.28 0.04 -SF3 FE4 S2 SING 2.27 0.04 2.27 0.04 -SF3 FE4 S3 SING 2.28 0.04 2.28 0.04 -SF3 FE7 S2 SING 2.27 0.04 2.27 0.04 +SF3 FE1 S1 SING 2.33 0.1 2.33 0.1 +SF3 FE1 S2 SING 2.33 0.1 2.33 0.1 +SF3 FE1 S3 SING 2.33 0.1 2.33 0.1 +SF3 FE3 S1 SING 2.33 0.1 2.33 0.1 +SF3 FE3 S3 SING 2.33 0.1 2.33 0.1 +SF3 FE4 S2 SING 2.33 0.1 2.33 0.1 +SF3 FE4 S3 SING 2.33 0.1 2.33 0.1 +SF3 FE7 S2 SING 2.37 0.2 2.37 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SF3 acedrg 302 'dictionary generator' +SF3 acedrg 311 'dictionary generator' SF3 'acedrg_database' 12 'data source' SF3 rdkit 2019.09.1 'Chemoinformatics tool' -SF3 servalcat 0.4.92 'optimization tool' -SF3 metalCoord 0.1.51 'metal coordination analysis' +SF3 metalCoord 0.1.63 'metal coordination analysis' +SF3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -63,8 +64,8 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SF3 S3 FE1 S1 109.495 7.609 -SF3 S3 FE1 S2 109.495 7.609 -SF3 S1 FE1 S2 109.495 7.609 -SF3 S3 FE3 S1 109.495 7.609 -SF3 S3 FE4 S2 109.495 7.609 +SF3 S1 FE1 S2 120.0 5.0 +SF3 S1 FE1 S3 120.0 5.0 +SF3 S2 FE1 S3 120.0 5.0 +SF3 S1 FE3 S3 120.0 5.0 +SF3 S2 FE4 S3 120.0 5.0 diff --git a/s/SF4.cif b/s/SF4.cif index 34457387bd..4ee26e3d88 100644 --- a/s/SF4.cif +++ b/s/SF4.cif @@ -13,20 +13,21 @@ data_comp_SF4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SF4 FE1 FE FE 0.00 40.983 0.161 22.643 -SF4 FE2 FE FE 0.00 39.717 2.289 22.751 -SF4 FE3 FE FE 0.00 41.979 2.137 23.752 -SF4 FE4 FE FE 0.00 41.705 2.107 21.289 -SF4 S1 S S -2.00 41.263 3.939 22.554 -SF4 S2 S S -2.00 43.171 0.751 22.389 -SF4 S3 S S -2.00 39.769 0.971 20.891 -SF4 S4 S S -2.00 40.187 1.021 24.587 +SF4 FE1 FE1 FE FE 0.00 40.983 0.161 22.643 +SF4 FE2 FE2 FE FE 0.00 39.717 2.289 22.751 +SF4 FE3 FE3 FE FE 0.00 41.979 2.137 23.752 +SF4 FE4 FE4 FE FE 0.00 41.705 2.107 21.289 +SF4 S1 S1 S S -2.00 41.263 3.940 22.554 +SF4 S2 S2 S S -2.00 43.171 0.751 22.389 +SF4 S3 S3 S S -2.00 39.769 0.971 20.891 +SF4 S4 S4 S S -2.00 40.187 1.021 24.587 loop_ _chem_comp_bond.comp_id @@ -55,11 +56,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SF4 acedrg 302 'dictionary generator' +SF4 acedrg 311 'dictionary generator' SF4 'acedrg_database' 12 'data source' SF4 rdkit 2019.09.1 'Chemoinformatics tool' -SF4 servalcat 0.4.92 'optimization tool' -SF4 metalCoord 0.1.51 'metal coordination analysis' +SF4 metalCoord 0.1.63 'metal coordination analysis' +SF4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -68,15 +69,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SF4 S3 FE1 S4 109.495 7.609 -SF4 S3 FE1 S2 109.495 7.609 -SF4 S4 FE1 S2 109.495 7.609 -SF4 S3 FE2 S1 109.495 7.609 -SF4 S3 FE2 S4 109.495 7.609 -SF4 S1 FE2 S4 109.495 7.609 -SF4 S1 FE3 S4 109.495 7.609 -SF4 S1 FE3 S2 109.495 7.609 -SF4 S4 FE3 S2 109.495 7.609 -SF4 S3 FE4 S1 109.495 7.609 -SF4 S3 FE4 S2 109.495 7.609 -SF4 S1 FE4 S2 109.495 7.609 +SF4 S3 FE1 S4 109.5 7.61 +SF4 S3 FE1 S2 109.5 7.61 +SF4 S4 FE1 S2 109.5 7.61 +SF4 S3 FE2 S1 109.5 7.61 +SF4 S3 FE2 S4 109.5 7.61 +SF4 S1 FE2 S4 109.5 7.61 +SF4 S1 FE3 S4 109.5 7.61 +SF4 S1 FE3 S2 109.5 7.61 +SF4 S4 FE3 S2 109.5 7.61 +SF4 S3 FE4 S1 109.5 7.61 +SF4 S3 FE4 S2 109.5 7.61 +SF4 S1 FE4 S2 109.5 7.61 diff --git a/s/SFL.cif b/s/SFL.cif new file mode 100644 index 0000000000..4be71f39a8 --- /dev/null +++ b/s/SFL.cif @@ -0,0 +1,66 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SFL SFL "Scandium Tetrafluoride" NON-POLYMER 4 0 . + +data_comp_SFL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SFL SC SC SC SC -1.00 -11.665 2.585 12.249 +SFL F1 F1 F F -1.00 -10.055 3.516 10.947 +SFL F2 F2 F F -1.00 -13.275 1.655 13.551 +SFL F3 F3 F F -1.00 -12.848 2.035 10.392 +SFL F4 F4 F F -1.00 -10.481 3.136 14.106 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SFL SC F1 SING 2.27 0.2 2.27 0.2 +SFL SC F2 SING 2.27 0.2 2.27 0.2 +SFL SC F3 SING 2.27 0.2 2.27 0.2 +SFL SC F4 SING 2.27 0.2 2.27 0.2 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SFL acedrg 311 'dictionary generator' +SFL 'acedrg_database' 12 'data source' +SFL rdkit 2019.09.1 'Chemoinformatics tool' +SFL metalCoord 0.1.63 'metal coordination analysis' +SFL servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SFL F2 SC F3 90.0 5.0 +SFL F2 SC F4 90.0 5.0 +SFL F2 SC F1 180.0 5.0 +SFL F3 SC F4 180.0 5.0 +SFL F3 SC F1 90.0 5.0 +SFL F4 SC F1 90.0 5.0 diff --git a/s/SFS.cif b/s/SFS.cif index d1f3991e4c..c26d6f59da 100644 --- a/s/SFS.cif +++ b/s/SFS.cif @@ -13,20 +13,21 @@ data_comp_SFS loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SFS SE4 SE SE -2.00 -28.677 2.215 22.122 -SFS FE1 FE FE 0.00 -31.048 1.824 21.647 -SFS FE3 FE FE 0.00 -29.061 1.004 20.027 -SFS FE2 FE FE 0.00 -29.363 -0.113 22.457 -SFS SE3 SE SE -2.00 -31.779 -0.210 22.778 -SFS FE4 FE FE 0.00 -31.531 -1.043 20.269 -SFS SE2 SE SE -2.00 -31.342 1.407 19.262 -SFS SE1 SE SE -2.00 -28.904 -1.395 20.433 +SFS SE4 SE4 SE SE -2.00 -28.677 2.212 22.119 +SFS FE1 FE1 FE FE 0.00 -31.050 1.831 21.645 +SFS FE3 FE3 FE FE 0.00 -29.059 1.004 20.022 +SFS FE2 FE2 FE FE 0.00 -29.367 -0.115 22.458 +SFS SE3 SE3 SE SE -2.00 -31.783 -0.210 22.755 +SFS FE4 FE4 FE FE 0.00 -31.512 -1.010 20.282 +SFS SE2 SE2 SE SE -2.00 -31.342 1.392 19.266 +SFS SE1 SE1 SE SE -2.00 -28.932 -1.394 20.432 loop_ _chem_comp_bond.comp_id @@ -46,20 +47,20 @@ SFS FE3 SE2 SING 2.45 0.05 2.45 0.05 SFS FE3 SE1 SING 2.45 0.05 2.45 0.05 SFS FE2 SE3 SING 2.45 0.05 2.45 0.05 SFS FE2 SE1 SING 2.45 0.05 2.45 0.05 -SFS SE3 FE4 SING 2.54 0.12 2.54 0.12 -SFS FE4 SE2 SING 2.54 0.12 2.54 0.12 -SFS FE4 SE1 SING 2.54 0.12 2.54 0.12 +SFS SE3 FE4 SING 2.51 0.1 2.51 0.1 +SFS FE4 SE2 SING 2.51 0.1 2.51 0.1 +SFS FE4 SE1 SING 2.51 0.1 2.51 0.1 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SFS acedrg 302 'dictionary generator' +SFS acedrg 311 'dictionary generator' SFS 'acedrg_database' 12 'data source' SFS rdkit 2019.09.1 'Chemoinformatics tool' -SFS servalcat 0.4.92 'optimization tool' -SFS metalCoord 0.1.51 'metal coordination analysis' +SFS metalCoord 0.1.63 'metal coordination analysis' +SFS servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -68,15 +69,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SFS SE3 FE1 SE2 109.471 5.0 -SFS SE3 FE1 SE4 109.471 5.0 -SFS SE2 FE1 SE4 109.471 5.0 -SFS SE3 FE2 SE1 109.471 5.0 -SFS SE3 FE2 SE4 109.471 5.0 -SFS SE1 FE2 SE4 109.471 5.0 -SFS SE2 FE3 SE1 109.471 5.0 -SFS SE2 FE3 SE4 109.471 5.0 -SFS SE1 FE3 SE4 109.471 5.0 -SFS SE3 FE4 SE2 90.0 5.0 -SFS SE3 FE4 SE1 90.0 5.0 -SFS SE2 FE4 SE1 90.0 5.0 +SFS SE3 FE1 SE2 109.47 5.0 +SFS SE3 FE1 SE4 109.47 5.0 +SFS SE2 FE1 SE4 109.47 5.0 +SFS SE3 FE2 SE1 109.47 5.0 +SFS SE3 FE2 SE4 109.47 5.0 +SFS SE1 FE2 SE4 109.47 5.0 +SFS SE2 FE3 SE1 109.47 5.0 +SFS SE2 FE3 SE4 109.47 5.0 +SFS SE1 FE3 SE4 109.47 5.0 +SFS SE3 FE4 SE2 90.0 5.0 +SFS SE3 FE4 SE1 90.0 5.0 +SFS SE2 FE4 SE1 90.0 5.0 diff --git a/s/SI0.cif b/s/SI0.cif index 1868d43d4f..90257330c7 100644 --- a/s/SI0.cif +++ b/s/SI0.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SI0 SI0 . NON-POLYMER 75 38 . data_comp_SI0 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,82 +20,82 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SI0 CU1 CU1 CU CU 3.00 25.603 25.890 -18.103 -SI0 N6 N6 N NRD6 0 24.776 27.313 -19.225 -SI0 C23 C23 C CR16 0 24.874 26.660 -20.393 -SI0 C24 C24 C CR16 0 23.790 26.262 -21.133 -SI0 C25 C25 C CR16 0 22.533 26.536 -20.653 -SI0 C26 C26 C CR16 0 22.402 27.208 -19.452 -SI0 C22 C22 C CR6 0 23.546 27.573 -18.741 -SI0 C21 C21 C CH2 0 23.462 28.329 -17.440 -SI0 C20 C20 C CH2 0 24.305 27.711 -16.315 -SI0 N4 N4 N N30 0 24.139 26.284 -15.868 -SI0 N5 N5 N NRD6 0 26.737 24.402 -17.430 -SI0 C16 C16 C CR16 0 26.725 23.345 -18.256 -SI0 C17 C17 C CR16 0 26.444 22.066 -17.848 -SI0 C18 C18 C CR16 0 26.172 21.847 -16.520 -SI0 C19 C19 C CR16 0 26.189 22.914 -15.644 -SI0 C15 C15 C CR6 0 26.466 24.193 -16.129 -SI0 C14 C14 C CH2 0 26.513 25.403 -15.234 -SI0 C13 C13 C CH2 0 25.118 25.864 -14.804 -SI0 C12 C12 C CH2 0 22.744 25.747 -15.675 -SI0 C11 C11 C CH2 0 21.872 26.425 -14.616 -SI0 N3 N3 N NH1 0 20.762 25.582 -14.157 -SI0 C10 C10 C C 0 19.498 25.624 -14.620 -SI0 O2 O2 O O 0 19.199 26.245 -15.651 -SI0 C9 C9 C CH2 0 18.424 24.917 -13.821 -SI0 C8 C8 C CH2 0 17.582 25.865 -12.965 -SI0 C7 C7 C CH2 0 18.164 26.268 -11.600 -SI0 C6 C6 C CH2 0 17.238 27.145 -10.746 -SI0 C5 C5 C CH1 0 17.785 27.624 -9.397 -SI0 C4 C4 C CH1 0 16.986 28.730 -8.619 -SI0 N2 N2 N NH1 0 15.560 28.519 -8.482 -SI0 S1 S1 S S2 0 17.895 26.291 -8.164 -SI0 C3 C3 C CH2 0 18.320 27.477 -6.893 -SI0 C2 C2 C CH1 0 17.457 28.715 -7.140 -SI0 N1 N1 N NH1 0 16.207 28.694 -6.412 -SI0 C1 C1 C CR5 0 15.132 28.537 -7.206 -SI0 O1 O1 O O 0 13.956 28.433 -6.829 -SI0 O3 O3 O OC -1 23.712 24.385 -18.354 -SI0 O4 O4 O OH1 0 23.735 23.519 -19.408 -SI0 O5 O5 O O -2 27.420 26.793 -18.614 -SI0 H1 H1 H H 0 25.737 26.470 -20.722 -SI0 H2 H2 H H 0 23.906 25.802 -21.949 -SI0 H3 H3 H H 0 21.768 26.272 -21.138 -SI0 H4 H4 H H 0 21.559 27.403 -19.111 -SI0 H5 H5 H H 0 22.526 28.375 -17.154 -SI0 H6 H6 H H 0 23.764 29.247 -17.595 -SI0 H7 H7 H H 0 24.169 28.275 -15.523 -SI0 H8 H8 H H 0 25.245 27.825 -16.575 -SI0 H9 H9 H H 0 26.906 23.497 -19.169 -SI0 H10 H10 H H 0 26.441 21.354 -18.466 -SI0 H11 H11 H H 0 25.979 20.976 -16.209 -SI0 H12 H12 H H 0 26.005 22.788 -14.740 -SI0 H13 H13 H H 0 26.966 26.133 -15.703 -SI0 H14 H14 H H 0 27.041 25.188 -14.438 -SI0 H15 H15 H H 0 24.719 25.134 -14.284 -SI0 H16 H16 H H 0 25.233 26.617 -14.183 -SI0 H17 H17 H H 0 22.801 24.792 -15.453 -SI0 H18 H18 H H 0 22.271 25.803 -16.533 -SI0 H19 H19 H H 0 21.513 27.258 -14.982 -SI0 H20 H20 H H 0 22.424 26.659 -13.843 -SI0 H21 H21 H H 0 20.945 25.047 -13.488 -SI0 H22 H22 H H 0 18.839 24.240 -13.243 -SI0 H23 H23 H H 0 17.829 24.447 -14.444 -SI0 H24 H24 H H 0 16.707 25.445 -12.813 -SI0 H25 H25 H H 0 17.418 26.686 -13.480 -SI0 H26 H26 H H 0 19.008 26.747 -11.753 -SI0 H27 H27 H H 0 18.378 25.451 -11.099 -SI0 H28 H28 H H 0 16.412 26.645 -10.578 -SI0 H29 H29 H H 0 16.994 27.936 -11.274 -SI0 H30 H30 H H 0 18.710 27.973 -9.552 -SI0 H31 H31 H H 0 17.153 29.616 -9.021 -SI0 H32 H32 H H 0 15.011 28.413 -9.140 -SI0 H33 H33 H H 0 19.280 27.710 -6.946 -SI0 H34 H34 H H 0 18.137 27.102 -5.995 -SI0 H35 H35 H H 0 17.961 29.537 -6.926 -SI0 H36 H36 H H 0 16.140 28.758 -5.554 -SI0 H37 H37 H H 0 22.924 23.354 -19.669 +SI0 CU1 CU1 CU CU 3.00 24.555 25.560 -17.310 +SI0 N6 N6 N NRD6 1 22.994 26.354 -18.396 +SI0 C23 C23 C CR16 0 22.913 25.971 -19.683 +SI0 C24 C24 C CR16 0 22.015 26.488 -20.583 +SI0 C25 C25 C CR16 0 21.138 27.450 -20.153 +SI0 C26 C26 C CR16 0 21.190 27.863 -18.838 +SI0 C22 C22 C CR6 0 22.131 27.303 -17.974 +SI0 C21 C21 C CH2 0 22.179 27.755 -16.537 +SI0 C20 C20 C CH2 0 23.462 27.366 -15.793 +SI0 N4 N4 N N30 1 23.876 25.938 -15.537 +SI0 N5 N5 N NRD6 1 26.273 24.504 -16.920 +SI0 C16 C16 C CR16 0 26.709 23.425 -17.589 +SI0 C17 C17 C CR16 0 27.807 22.687 -17.214 +SI0 C18 C18 C CR16 0 28.504 23.070 -16.094 +SI0 C19 C19 C CR16 0 28.082 24.178 -15.387 +SI0 C15 C15 C CR6 0 26.964 24.885 -15.829 +SI0 C14 C14 C CH2 0 26.444 26.095 -15.104 +SI0 C13 C13 C CH2 0 25.032 25.843 -14.569 +SI0 C12 C12 C CH2 0 22.831 24.874 -15.314 +SI0 C11 C11 C CH2 0 22.052 24.914 -13.996 +SI0 N3 N3 N NH1 0 20.756 24.230 -14.029 +SI0 C10 C10 C C 0 19.600 24.769 -14.457 +SI0 O2 O2 O O 0 19.577 25.773 -15.185 +SI0 C9 C9 C CH2 0 18.311 24.188 -13.911 +SI0 C8 C8 C CH2 0 17.454 25.206 -13.149 +SI0 C7 C7 C CH2 0 18.018 25.751 -11.822 +SI0 C6 C6 C CH2 0 17.309 27.002 -11.287 +SI0 C5 C5 C CH1 0 17.961 27.708 -10.093 +SI0 C4 C4 C CH1 0 17.419 29.124 -9.680 +SI0 N2 N2 N NH1 0 15.980 29.277 -9.649 +SI0 S1 S1 S S2 0 17.820 26.750 -8.552 +SI0 C3 C3 C CH2 0 18.480 28.130 -7.628 +SI0 C2 C2 C CH1 0 17.807 29.378 -8.199 +SI0 N1 N1 N NH1 0 16.532 29.667 -7.580 +SI0 C1 C1 C CR5 0 15.494 29.582 -8.432 +SI0 O1 O1 O O 0 14.301 29.763 -8.147 +SI0 O3 O3 O OC -1 23.626 23.237 -17.931 +SI0 O4 O4 O OH1 0 22.284 23.168 -18.167 +SI0 O5 O5 O O -1 25.732 26.013 -18.776 +SI0 H1 H1 H H 0 23.512 25.309 -19.984 +SI0 H2 H2 H H 0 22.001 26.186 -21.476 +SI0 H3 H3 H H 0 20.507 27.824 -20.748 +SI0 H4 H4 H H 0 20.604 28.516 -18.526 +SI0 H5 H5 H H 0 21.406 27.386 -16.066 +SI0 H6 H6 H H 0 22.089 28.730 -16.515 +SI0 H7 H7 H H 0 23.412 27.814 -14.920 +SI0 H8 H8 H H 0 24.201 27.792 -16.278 +SI0 H9 H9 H H 0 26.235 23.160 -18.359 +SI0 H10 H10 H H 0 28.074 21.934 -17.714 +SI0 H11 H11 H H 0 29.261 22.583 -15.812 +SI0 H12 H12 H H 0 28.539 24.457 -14.626 +SI0 H13 H13 H H 0 26.436 26.858 -15.718 +SI0 H14 H14 H H 0 27.042 26.315 -14.360 +SI0 H15 H15 H H 0 25.034 24.943 -14.173 +SI0 H16 H16 H H 0 24.874 26.471 -13.830 +SI0 H17 H17 H H 0 23.268 23.997 -15.374 +SI0 H18 H18 H H 0 22.184 24.912 -16.049 +SI0 H19 H19 H H 0 21.904 25.846 -13.738 +SI0 H20 H20 H H 0 22.598 24.501 -13.295 +SI0 H21 H21 H H 0 20.756 23.393 -13.769 +SI0 H22 H22 H H 0 18.519 23.440 -13.311 +SI0 H23 H23 H H 0 17.786 23.832 -14.659 +SI0 H24 H24 H H 0 16.583 24.794 -12.958 +SI0 H25 H25 H H 0 17.282 25.968 -13.747 +SI0 H26 H26 H H 0 18.972 25.955 -11.944 +SI0 H27 H27 H H 0 17.959 25.041 -11.146 +SI0 H28 H28 H H 0 16.397 26.750 -11.032 +SI0 H29 H29 H H 0 17.235 27.650 -12.021 +SI0 H30 H30 H H 0 18.935 27.809 -10.299 +SI0 H31 H31 H H 0 17.813 29.820 -10.259 +SI0 H32 H32 H H 0 15.461 29.200 -10.335 +SI0 H33 H33 H H 0 19.463 28.184 -7.737 +SI0 H34 H34 H H 0 18.273 28.034 -6.665 +SI0 H35 H35 H H 0 18.406 30.160 -8.124 +SI0 H36 H36 H H 0 16.428 29.875 -6.749 +SI0 H37 H37 H H 0 21.891 22.771 -17.503 loop_ _chem_comp_tree.comp_id @@ -278,11 +277,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SI0 N6 CU1 SING n 1.99 0.03 1.99 0.03 -SI0 O3 CU1 SING n 2.09 0.15 2.09 0.15 -SI0 CU1 N5 SING n 1.99 0.03 1.99 0.03 -SI0 CU1 N4 SING n 2.09 0.15 2.09 0.15 -SI0 CU1 O5 SING n 2.09 0.15 2.09 0.15 +SI0 N6 CU1 SINGLE n 2.0 0.04 2.0 0.04 +SI0 O3 CU1 SINGLE n 2.32 0.13 2.32 0.13 +SI0 CU1 N5 SINGLE n 2.0 0.04 2.0 0.04 +SI0 CU1 N4 SINGLE n 1.93 0.01 1.93 0.01 +SI0 CU1 O5 SINGLE n 1.93 0.02 1.93 0.02 SI0 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 SI0 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 SI0 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 @@ -367,153 +366,160 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SI0 CU1 O3 O4 109.47 5.0 -SI0 C23 N6 C22 117.958 1.50 -SI0 C24 C23 N6 123.607 1.50 -SI0 C24 C23 H1 118.470 1.50 -SI0 N6 C23 H1 117.931 1.50 -SI0 C25 C24 C23 118.416 1.50 -SI0 C25 C24 H2 120.859 1.50 -SI0 C23 C24 H2 120.724 1.50 -SI0 C24 C25 C26 119.034 1.50 -SI0 C24 C25 H3 120.498 1.50 -SI0 C26 C25 H3 120.467 1.50 -SI0 C25 C26 C22 119.320 1.50 -SI0 C25 C26 H4 120.564 1.50 -SI0 C22 C26 H4 120.117 1.50 -SI0 C26 C22 N6 121.656 1.50 -SI0 C26 C22 C21 121.629 1.89 -SI0 N6 C22 C21 116.715 1.50 -SI0 C22 C21 C20 111.100 1.50 -SI0 C22 C21 H5 109.126 1.50 -SI0 C22 C21 H6 109.126 1.50 -SI0 C20 C21 H5 109.564 1.50 -SI0 C20 C21 H6 109.564 1.50 -SI0 H5 C21 H6 107.895 1.50 -SI0 C21 C20 N4 114.325 3.00 -SI0 C21 C20 H7 108.636 1.50 -SI0 C21 C20 H8 108.636 1.50 -SI0 N4 C20 H7 108.350 1.50 -SI0 N4 C20 H8 108.350 1.50 -SI0 H7 C20 H8 107.729 1.50 -SI0 C20 N4 C12 112.624 3.00 -SI0 C20 N4 C13 112.624 3.00 -SI0 C12 N4 C13 112.624 3.00 -SI0 C16 N5 C15 117.958 1.50 -SI0 C17 C16 N5 123.607 1.50 -SI0 C17 C16 H9 118.470 1.50 -SI0 N5 C16 H9 117.931 1.50 -SI0 C16 C17 C18 118.416 1.50 -SI0 C16 C17 H10 120.724 1.50 -SI0 C18 C17 H10 120.859 1.50 -SI0 C17 C18 C19 119.034 1.50 -SI0 C17 C18 H11 120.498 1.50 -SI0 C19 C18 H11 120.467 1.50 -SI0 C18 C19 C15 119.320 1.50 -SI0 C18 C19 H12 120.564 1.50 -SI0 C15 C19 H12 120.117 1.50 -SI0 N5 C15 C19 121.656 1.50 -SI0 N5 C15 C14 116.715 1.50 -SI0 C19 C15 C14 121.629 1.89 -SI0 C15 C14 C13 111.100 1.50 -SI0 C15 C14 H13 109.126 1.50 -SI0 C15 C14 H14 109.126 1.50 -SI0 C13 C14 H13 109.564 1.50 -SI0 C13 C14 H14 109.564 1.50 -SI0 H13 C14 H14 107.895 1.50 -SI0 N4 C13 C14 114.325 3.00 -SI0 N4 C13 H15 108.350 1.50 -SI0 N4 C13 H16 108.350 1.50 -SI0 C14 C13 H15 108.636 1.50 -SI0 C14 C13 H16 108.636 1.50 -SI0 H15 C13 H16 107.729 1.50 -SI0 N4 C12 C11 112.766 3.00 -SI0 N4 C12 H17 109.141 1.50 -SI0 N4 C12 H18 109.141 1.50 -SI0 C11 C12 H17 108.988 1.50 -SI0 C11 C12 H18 108.988 1.50 -SI0 H17 C12 H18 107.919 1.50 -SI0 C12 C11 N3 110.875 3.00 -SI0 C12 C11 H19 109.465 1.50 -SI0 C12 C11 H20 109.465 1.50 -SI0 N3 C11 H19 109.159 1.50 -SI0 N3 C11 H20 109.159 1.50 -SI0 H19 C11 H20 107.969 1.50 -SI0 C10 N3 C11 123.124 2.41 -SI0 C10 N3 H21 117.928 3.00 -SI0 C11 N3 H21 118.948 2.54 -SI0 O2 C10 N3 121.672 1.50 -SI0 O2 C10 C9 121.605 1.50 -SI0 N3 C10 C9 116.724 2.00 -SI0 C10 C9 C8 112.779 1.69 -SI0 C10 C9 H22 108.933 1.50 -SI0 C10 C9 H23 108.933 1.50 -SI0 C8 C9 H22 108.951 1.50 -SI0 C8 C9 H23 108.951 1.50 -SI0 H22 C9 H23 107.827 1.56 -SI0 C9 C8 C7 113.986 3.00 -SI0 C9 C8 H24 108.843 1.50 -SI0 C9 C8 H25 108.843 1.50 -SI0 C7 C8 H24 108.606 1.80 -SI0 C7 C8 H25 108.606 1.80 -SI0 H24 C8 H25 107.566 1.82 -SI0 C8 C7 C6 112.579 3.00 -SI0 C8 C7 H26 108.661 1.50 -SI0 C8 C7 H27 108.661 1.50 -SI0 C6 C7 H26 109.093 1.50 -SI0 C6 C7 H27 109.093 1.50 -SI0 H26 C7 H27 107.572 1.94 -SI0 C7 C6 C5 114.367 3.00 -SI0 C7 C6 H28 108.645 1.50 -SI0 C7 C6 H29 108.645 1.50 -SI0 C5 C6 H28 108.636 1.50 -SI0 C5 C6 H29 108.636 1.50 -SI0 H28 C6 H29 107.591 1.50 -SI0 C6 C5 C4 115.638 3.00 -SI0 C6 C5 S1 112.468 3.00 -SI0 C6 C5 H30 107.958 1.50 -SI0 C4 C5 S1 104.439 3.00 -SI0 C4 C5 H30 108.008 1.50 -SI0 S1 C5 H30 107.905 1.50 -SI0 C5 C4 N2 114.000 3.00 -SI0 C5 C4 C2 108.461 1.50 -SI0 C5 C4 H31 110.742 1.50 -SI0 N2 C4 C2 102.833 1.50 -SI0 N2 C4 H31 110.185 1.50 -SI0 C2 C4 H31 110.728 1.50 -SI0 C4 N2 C1 113.758 1.58 -SI0 C4 N2 H32 124.258 3.00 -SI0 C1 N2 H32 121.984 3.00 -SI0 C5 S1 C3 89.912 3.00 -SI0 S1 C3 C2 106.405 3.00 -SI0 S1 C3 H33 110.460 1.50 -SI0 S1 C3 H34 110.460 1.50 -SI0 C2 C3 H33 110.391 1.50 -SI0 C2 C3 H34 110.391 1.50 -SI0 H33 C3 H34 108.555 1.50 -SI0 C4 C2 C3 108.476 3.00 -SI0 C4 C2 N1 102.833 1.50 -SI0 C4 C2 H35 110.728 1.50 -SI0 C3 C2 N1 114.000 3.00 -SI0 C3 C2 H35 110.608 1.50 -SI0 N1 C2 H35 110.185 1.50 -SI0 C1 N1 C2 113.758 1.58 -SI0 C1 N1 H36 121.984 3.00 -SI0 C2 N1 H36 124.258 3.00 -SI0 N2 C1 O1 125.896 1.55 -SI0 N2 C1 N1 108.208 1.50 -SI0 O1 C1 N1 125.896 1.55 -SI0 O3 O4 H37 109.712 3.00 -SI0 N4 CU1 N5 88.915 6.743 -SI0 N4 CU1 O3 120.326 18.581 -SI0 N4 CU1 N6 88.915 6.743 -SI0 N4 CU1 O5 120.326 18.581 -SI0 N5 CU1 O3 90.511 4.427 -SI0 N5 CU1 N6 174.452 9.084 -SI0 N5 CU1 O5 90.511 4.427 -SI0 O3 CU1 N6 90.511 4.427 -SI0 O3 CU1 O5 118.483 20.731 -SI0 N6 CU1 O5 90.511 4.427 +SI0 CU1 N6 C23 121.0210 5.0 +SI0 CU1 N6 C22 121.0210 5.0 +SI0 CU1 O3 O4 109.47 5.0 +SI0 CU1 N5 C16 121.0210 5.0 +SI0 CU1 N5 C15 121.0210 5.0 +SI0 CU1 N4 C20 109.47 5.0 +SI0 CU1 N4 C12 109.47 5.0 +SI0 CU1 N4 C13 109.47 5.0 +SI0 C23 N6 C22 117.958 1.50 +SI0 C24 C23 N6 123.607 1.50 +SI0 C24 C23 H1 118.470 1.50 +SI0 N6 C23 H1 117.931 1.50 +SI0 C25 C24 C23 118.416 1.50 +SI0 C25 C24 H2 120.859 1.50 +SI0 C23 C24 H2 120.724 1.50 +SI0 C24 C25 C26 119.034 1.50 +SI0 C24 C25 H3 120.498 1.50 +SI0 C26 C25 H3 120.467 1.50 +SI0 C25 C26 C22 119.320 1.50 +SI0 C25 C26 H4 120.564 1.50 +SI0 C22 C26 H4 120.117 1.50 +SI0 C26 C22 N6 121.656 1.50 +SI0 C26 C22 C21 121.629 1.89 +SI0 N6 C22 C21 116.715 1.50 +SI0 C22 C21 C20 111.100 1.50 +SI0 C22 C21 H5 109.126 1.50 +SI0 C22 C21 H6 109.126 1.50 +SI0 C20 C21 H5 109.564 1.50 +SI0 C20 C21 H6 109.564 1.50 +SI0 H5 C21 H6 107.895 1.50 +SI0 C21 C20 N4 114.325 3.00 +SI0 C21 C20 H7 108.636 1.50 +SI0 C21 C20 H8 108.636 1.50 +SI0 N4 C20 H7 108.350 1.50 +SI0 N4 C20 H8 108.350 1.50 +SI0 H7 C20 H8 107.729 1.50 +SI0 C20 N4 C12 112.624 3.00 +SI0 C20 N4 C13 112.624 3.00 +SI0 C12 N4 C13 112.624 3.00 +SI0 C16 N5 C15 117.958 1.50 +SI0 C17 C16 N5 123.607 1.50 +SI0 C17 C16 H9 118.470 1.50 +SI0 N5 C16 H9 117.931 1.50 +SI0 C16 C17 C18 118.416 1.50 +SI0 C16 C17 H10 120.724 1.50 +SI0 C18 C17 H10 120.859 1.50 +SI0 C17 C18 C19 119.034 1.50 +SI0 C17 C18 H11 120.498 1.50 +SI0 C19 C18 H11 120.467 1.50 +SI0 C18 C19 C15 119.320 1.50 +SI0 C18 C19 H12 120.564 1.50 +SI0 C15 C19 H12 120.117 1.50 +SI0 N5 C15 C19 121.656 1.50 +SI0 N5 C15 C14 116.715 1.50 +SI0 C19 C15 C14 121.629 1.89 +SI0 C15 C14 C13 111.100 1.50 +SI0 C15 C14 H13 109.126 1.50 +SI0 C15 C14 H14 109.126 1.50 +SI0 C13 C14 H13 109.564 1.50 +SI0 C13 C14 H14 109.564 1.50 +SI0 H13 C14 H14 107.895 1.50 +SI0 N4 C13 C14 114.325 3.00 +SI0 N4 C13 H15 108.350 1.50 +SI0 N4 C13 H16 108.350 1.50 +SI0 C14 C13 H15 108.636 1.50 +SI0 C14 C13 H16 108.636 1.50 +SI0 H15 C13 H16 107.729 1.50 +SI0 N4 C12 C11 112.766 3.00 +SI0 N4 C12 H17 109.141 1.50 +SI0 N4 C12 H18 109.141 1.50 +SI0 C11 C12 H17 108.988 1.50 +SI0 C11 C12 H18 108.988 1.50 +SI0 H17 C12 H18 107.919 1.50 +SI0 C12 C11 N3 110.875 3.00 +SI0 C12 C11 H19 109.465 1.50 +SI0 C12 C11 H20 109.465 1.50 +SI0 N3 C11 H19 109.159 1.50 +SI0 N3 C11 H20 109.159 1.50 +SI0 H19 C11 H20 107.969 1.50 +SI0 C10 N3 C11 123.124 2.41 +SI0 C10 N3 H21 117.928 3.00 +SI0 C11 N3 H21 118.948 2.54 +SI0 O2 C10 N3 121.672 1.50 +SI0 O2 C10 C9 121.605 1.50 +SI0 N3 C10 C9 116.724 2.00 +SI0 C10 C9 C8 112.779 1.69 +SI0 C10 C9 H22 108.933 1.50 +SI0 C10 C9 H23 108.933 1.50 +SI0 C8 C9 H22 108.951 1.50 +SI0 C8 C9 H23 108.951 1.50 +SI0 H22 C9 H23 107.827 1.56 +SI0 C9 C8 C7 113.986 3.00 +SI0 C9 C8 H24 108.843 1.50 +SI0 C9 C8 H25 108.843 1.50 +SI0 C7 C8 H24 108.606 1.80 +SI0 C7 C8 H25 108.606 1.80 +SI0 H24 C8 H25 107.566 1.82 +SI0 C8 C7 C6 112.579 3.00 +SI0 C8 C7 H26 108.661 1.50 +SI0 C8 C7 H27 108.661 1.50 +SI0 C6 C7 H26 109.093 1.50 +SI0 C6 C7 H27 109.093 1.50 +SI0 H26 C7 H27 107.572 1.94 +SI0 C7 C6 C5 114.367 3.00 +SI0 C7 C6 H28 108.645 1.50 +SI0 C7 C6 H29 108.645 1.50 +SI0 C5 C6 H28 108.636 1.50 +SI0 C5 C6 H29 108.636 1.50 +SI0 H28 C6 H29 107.591 1.50 +SI0 C6 C5 C4 115.638 3.00 +SI0 C6 C5 S1 112.468 3.00 +SI0 C6 C5 H30 107.958 1.50 +SI0 C4 C5 S1 104.439 3.00 +SI0 C4 C5 H30 108.008 1.50 +SI0 S1 C5 H30 107.905 1.50 +SI0 C5 C4 N2 114.000 3.00 +SI0 C5 C4 C2 108.461 1.50 +SI0 C5 C4 H31 110.742 1.50 +SI0 N2 C4 C2 102.833 1.50 +SI0 N2 C4 H31 110.185 1.50 +SI0 C2 C4 H31 110.728 1.50 +SI0 C4 N2 C1 113.758 1.58 +SI0 C4 N2 H32 124.258 3.00 +SI0 C1 N2 H32 121.984 3.00 +SI0 C5 S1 C3 89.912 3.00 +SI0 S1 C3 C2 106.405 3.00 +SI0 S1 C3 H33 110.460 1.50 +SI0 S1 C3 H34 110.460 1.50 +SI0 C2 C3 H33 110.391 1.50 +SI0 C2 C3 H34 110.391 1.50 +SI0 H33 C3 H34 108.555 1.50 +SI0 C4 C2 C3 108.476 3.00 +SI0 C4 C2 N1 102.833 1.50 +SI0 C4 C2 H35 110.728 1.50 +SI0 C3 C2 N1 114.000 3.00 +SI0 C3 C2 H35 110.608 1.50 +SI0 N1 C2 H35 110.185 1.50 +SI0 C1 N1 C2 113.758 1.58 +SI0 C1 N1 H36 121.984 3.00 +SI0 C2 N1 H36 124.258 3.00 +SI0 N2 C1 O1 125.896 1.55 +SI0 N2 C1 N1 108.208 1.50 +SI0 O1 C1 N1 125.896 1.55 +SI0 O3 O4 H37 109.712 3.00 +SI0 N4 CU1 N5 86.83 7.13 +SI0 N4 CU1 O3 95.69 7.52 +SI0 N4 CU1 N6 86.83 7.13 +SI0 N4 CU1 O5 168.4 6.98 +SI0 N5 CU1 O3 94.42 6.34 +SI0 N5 CU1 N6 166.06 6.99 +SI0 N5 CU1 O5 92.63 5.99 +SI0 O3 CU1 N6 94.42 6.34 +SI0 O3 CU1 O5 93.57 7.2 +SI0 N6 CU1 O5 92.63 5.99 loop_ _chem_comp_tor.comp_id @@ -525,53 +531,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SI0 const_27 C24 C23 N6 C22 0.000 0.0 1 -SI0 const_45 C26 C22 N6 C23 0.000 0.0 1 -SI0 const_sp2_sp2_3 N5 C16 C17 C18 0.000 0.0 1 -SI0 const_sp2_sp2_6 H9 C16 C17 H10 0.000 0.0 1 -SI0 const_sp2_sp2_7 C16 C17 C18 C19 0.000 0.0 1 -SI0 const_10 H10 C17 C18 H11 0.000 0.0 1 -SI0 const_11 C17 C18 C19 C15 0.000 0.0 1 -SI0 const_14 H11 C18 C19 H12 0.000 0.0 1 -SI0 const_15 N5 C15 C19 C18 0.000 0.0 1 -SI0 const_18 C14 C15 C19 H12 0.000 0.0 1 -SI0 sp2_sp3_20 N5 C15 C14 C13 -90.000 20.0 6 -SI0 sp3_sp3_67 N4 C13 C14 C15 180.000 10.0 3 -SI0 sp3_sp3_58 N3 C11 C12 N4 180.000 10.0 3 -SI0 sp2_sp3_32 C10 N3 C11 C12 120.000 20.0 6 -SI0 sp2_sp2_49 C9 C10 N3 C11 180.000 5.0 2 -SI0 sp2_sp2_52 O2 C10 N3 H21 180.000 5.0 2 -SI0 const_29 N6 C23 C24 C25 0.000 0.0 1 -SI0 const_32 H1 C23 C24 H2 0.000 0.0 1 -SI0 sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 -SI0 sp3_sp3_76 C7 C8 C9 C10 180.000 10.0 3 -SI0 sp3_sp3_85 C6 C7 C8 C9 180.000 10.0 3 -SI0 sp3_sp3_94 C5 C6 C7 C8 180.000 10.0 3 -SI0 sp3_sp3_103 C4 C5 C6 C7 180.000 10.0 3 -SI0 sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 -SI0 sp3_sp3_113 C6 C5 S1 C3 60.000 10.0 3 -SI0 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 -SI0 sp3_sp3_10 C3 C2 C4 C5 -60.000 10.0 3 -SI0 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 -SI0 sp2_sp2_22 O1 C1 N2 H32 0.000 5.0 1 -SI0 sp3_sp3_28 C2 C3 S1 C5 -60.000 10.0 3 -SI0 const_33 C23 C24 C25 C26 0.000 0.0 1 -SI0 const_36 H2 C24 C25 H3 0.000 0.0 1 -SI0 sp3_sp3_19 C4 C2 C3 S1 60.000 10.0 3 -SI0 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 -SI0 sp2_sp2_23 N2 C1 N1 C2 0.000 5.0 1 -SI0 sp2_sp2_26 O1 C1 N1 H36 0.000 5.0 1 -SI0 const_37 C24 C25 C26 C22 0.000 0.0 1 -SI0 const_40 H3 C25 C26 H4 0.000 0.0 1 -SI0 const_41 N6 C22 C26 C25 0.000 0.0 1 -SI0 const_44 C21 C22 C26 H4 0.000 0.0 1 -SI0 sp2_sp3_14 C26 C22 C21 C20 -90.000 20.0 6 -SI0 sp3_sp3_31 N4 C20 C21 C22 180.000 10.0 3 -SI0 sp3_sp3_40 C21 C20 N4 C12 180.000 10.0 3 -SI0 sp3_sp3_52 C14 C13 N4 C20 180.000 10.0 3 -SI0 sp3_sp3_47 C11 C12 N4 C20 -60.000 10.0 3 -SI0 const_sp2_sp2_1 C17 C16 N5 C15 0.000 0.0 1 -SI0 const_47 C19 C15 N5 C16 0.000 0.0 1 +SI0 const_0 C24 C23 N6 C22 0.000 0.0 1 +SI0 const_1 C21 C22 N6 C23 180.000 0.0 1 +SI0 const_2 N5 C16 C17 C18 0.000 0.0 1 +SI0 const_3 C16 C17 C18 C19 0.000 0.0 1 +SI0 const_4 C17 C18 C19 C15 0.000 0.0 1 +SI0 const_5 C14 C15 C19 C18 180.000 0.0 1 +SI0 sp2_sp3_1 N5 C15 C14 C13 -90.000 20.0 6 +SI0 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +SI0 sp3_sp3_2 N3 C11 C12 N4 180.000 10.0 3 +SI0 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +SI0 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +SI0 const_6 N6 C23 C24 C25 0.000 0.0 1 +SI0 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +SI0 sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +SI0 sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +SI0 sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +SI0 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +SI0 sp3_sp3_7 N2 C4 C5 C6 60.000 10.0 3 +SI0 sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +SI0 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +SI0 sp3_sp3_9 C3 C2 C4 C5 -60.000 10.0 3 +SI0 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +SI0 sp3_sp3_10 C2 C3 S1 C5 -60.000 10.0 3 +SI0 const_7 C23 C24 C25 C26 0.000 0.0 1 +SI0 sp3_sp3_11 C4 C2 C3 S1 60.000 10.0 3 +SI0 sp2_sp3_5 C1 N1 C2 C4 0.000 20.0 6 +SI0 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +SI0 const_8 C24 C25 C26 C22 0.000 0.0 1 +SI0 const_9 C21 C22 C26 C25 180.000 0.0 1 +SI0 sp2_sp3_6 C26 C22 C21 C20 -90.000 20.0 6 +SI0 sp3_sp3_12 N4 C20 C21 C22 180.000 10.0 3 +SI0 sp3_sp3_13 C21 C20 N4 C12 180.000 10.0 3 +SI0 sp3_sp3_14 C14 C13 N4 C20 180.000 10.0 3 +SI0 sp3_sp3_15 C11 C12 N4 C20 -60.000 10.0 3 +SI0 const_10 C17 C16 N5 C15 0.000 0.0 1 +SI0 const_11 C14 C15 N5 C16 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -581,16 +576,24 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SI0 chir_1 C5 S1 C4 C6 positive -SI0 chir_2 C4 N2 C5 C2 positive -SI0 chir_3 C2 N1 C3 C4 negative -SI0 chir_4 N4 C12 C20 C13 both +SI0 chir_1 N4 C12 C20 C13 both +SI0 chir_2 C5 S1 C4 C6 positive +SI0 chir_3 C4 N2 C5 C2 positive +SI0 chir_4 C2 N1 C3 C4 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SI0 plan-8 CU1 0.060 +SI0 plan-8 N6 0.060 +SI0 plan-8 C23 0.060 +SI0 plan-8 C22 0.060 +SI0 plan-9 CU1 0.060 +SI0 plan-9 N5 0.060 +SI0 plan-9 C16 0.060 +SI0 plan-9 C15 0.060 SI0 plan-1 C21 0.020 SI0 plan-1 C22 0.020 SI0 plan-1 C23 0.020 @@ -667,14 +670,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SI0 acedrg 290 "dictionary generator" -SI0 acedrg_database 12 "data source" -SI0 rdkit 2019.09.1 "Chemoinformatics tool" -SI0 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SI0 servalcat 0.4.62 'optimization tool' +SI0 acedrg 311 'dictionary generator' +SI0 'acedrg_database' 12 'data source' +SI0 rdkit 2019.09.1 'Chemoinformatics tool' +SI0 servalcat 0.4.93 'optimization tool' +SI0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SI4.cif b/s/SI4.cif index 83518d4004..467d8540bb 100644 --- a/s/SI4.cif +++ b/s/SI4.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SI4 SI4 "[CuII(biot-pr-dpea)]2+" NON-POLYMER 74 36 . data_comp_SI4 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SI4 CU CU CU CU 0.00 24.776 24.697 -15.013 -SI4 O3 O3 O O 0 18.970 30.273 -8.235 -SI4 C9 C9 C CR5 0 19.753 29.920 -9.129 -SI4 N1 N1 N NH1 0 21.078 30.152 -9.157 -SI4 N2 N2 N NH1 0 19.428 29.243 -10.246 -SI4 C10 C10 C CH1 0 20.546 29.034 -11.142 -SI4 C8 C8 C CH1 0 21.738 29.547 -10.293 -SI4 C7 C7 C CH2 0 22.635 28.369 -9.910 -SI4 S1 S1 S S2 0 21.640 26.889 -10.058 -SI4 C6 C6 C CH1 0 20.841 27.547 -11.555 -SI4 C5 C5 C CH2 0 19.670 26.688 -12.044 -SI4 C4 C4 C CH2 0 20.010 25.315 -12.638 -SI4 C3 C3 C CH2 0 18.791 24.509 -13.123 -SI4 C2 C2 C CH2 0 19.044 23.066 -13.559 -SI4 C1 C1 C C 0 19.611 22.963 -14.958 -SI4 N6 N6 N NH1 0 20.950 22.944 -15.088 -SI4 O2 O2 O O 0 18.859 22.975 -15.942 -SI4 C27 C27 C CH2 0 21.727 23.298 -16.271 -SI4 C12 C12 C CH2 0 21.840 24.814 -16.401 -SI4 C11 C11 C CH2 0 22.905 25.376 -17.338 -SI4 N3 N3 N N30 0 24.323 25.484 -16.796 -SI4 N5 N5 N NRD6 0 23.787 25.453 -13.478 -SI4 N4 N4 N NRD6 0 26.691 24.174 -14.866 -SI4 C26 C26 C CH2 0 24.736 26.786 -16.166 -SI4 C25 C25 C CH2 0 24.003 27.376 -14.953 -SI4 C24 C24 C CR6 0 24.358 26.657 -13.678 -SI4 C23 C23 C CR16 0 25.227 27.211 -12.738 -SI4 C22 C22 C CR16 0 25.512 26.510 -11.582 -SI4 C21 C21 C CR16 0 24.928 25.284 -11.381 -SI4 C20 C20 C CR16 0 24.082 24.796 -12.345 -SI4 C19 C19 C CH2 0 25.385 24.908 -17.695 -SI4 C18 C18 C CH2 0 26.126 23.675 -17.177 -SI4 C17 C17 C CR6 0 27.141 24.047 -16.131 -SI4 C16 C16 C CR16 0 28.481 24.259 -16.453 -SI4 C15 C15 C CR16 0 29.373 24.601 -15.456 -SI4 C14 C14 C CR16 0 28.916 24.726 -14.167 -SI4 C13 C13 C CR16 0 27.583 24.504 -13.919 -SI4 H1 H1 H H 0 21.480 30.603 -8.541 -SI4 H2 H2 H H 0 18.617 28.991 -10.399 -SI4 H3 H3 H H 0 20.434 29.594 -11.947 -SI4 H4 H4 H H 0 22.253 30.227 -10.789 -SI4 H5 H5 H H 0 23.416 28.322 -10.516 -SI4 H6 H6 H H 0 22.963 28.473 -8.982 -SI4 H7 H7 H H 0 21.527 27.566 -12.283 -SI4 H8 H8 H H 0 19.061 26.551 -11.288 -SI4 H9 H9 H H 0 19.179 27.200 -12.721 -SI4 H10 H10 H H 0 20.622 25.438 -13.397 -SI4 H11 H11 H H 0 20.487 24.784 -11.962 -SI4 H12 H12 H H 0 18.123 24.498 -12.401 -SI4 H13 H13 H H 0 18.388 24.995 -13.876 -SI4 H14 H14 H H 0 19.660 22.638 -12.926 -SI4 H15 H15 H H 0 18.196 22.574 -13.527 -SI4 H16 H16 H H 0 21.437 22.779 -14.379 -SI4 H17 H17 H H 0 22.620 22.902 -16.199 -SI4 H37 H37 H H 0 21.291 22.931 -17.068 -SI4 H18 H18 H H 0 20.968 25.161 -16.689 -SI4 H38 H38 H H 0 21.988 25.187 -15.507 -SI4 H19 H19 H H 0 22.904 24.825 -18.150 -SI4 H20 H20 H H 0 22.616 26.272 -17.613 -SI4 H21 H21 H H 0 24.706 27.466 -16.874 -SI4 H22 H22 H H 0 25.679 26.701 -15.904 -SI4 H23 H23 H H 0 23.036 27.322 -15.090 -SI4 H24 H24 H H 0 24.236 28.323 -14.865 -SI4 H25 H25 H H 0 25.610 28.045 -12.892 -SI4 H26 H26 H H 0 26.100 26.872 -10.937 -SI4 H27 H27 H H 0 25.109 24.784 -10.602 -SI4 H28 H28 H H 0 23.683 23.952 -12.208 -SI4 H29 H29 H H 0 24.983 24.671 -18.557 -SI4 H30 H30 H H 0 26.053 25.604 -17.883 -SI4 H31 H31 H H 0 26.577 23.228 -17.923 -SI4 H32 H32 H H 0 25.484 23.042 -16.794 -SI4 H33 H33 H H 0 28.769 24.169 -17.334 -SI4 H34 H34 H H 0 30.283 24.747 -15.657 -SI4 H35 H35 H H 0 29.504 24.958 -13.467 -SI4 H36 H36 H H 0 27.275 24.589 -13.034 +SI4 CU CU CU CU 0.00 26.445 24.640 -15.204 +SI4 O3 O3 O O 0 14.289 29.641 -8.284 +SI4 C9 C9 C CR5 0 15.502 29.525 -8.514 +SI4 N1 N1 N NH1 0 16.498 29.717 -7.629 +SI4 N2 N2 N NH1 0 16.056 29.190 -9.695 +SI4 C10 C10 C CH1 0 17.504 29.181 -9.675 +SI4 C8 C8 C CH1 0 17.809 29.444 -8.176 +SI4 C7 C7 C CH2 0 18.466 28.203 -7.569 +SI4 S1 S1 S S2 0 17.972 26.820 -8.591 +SI4 C6 C6 C CH1 0 18.200 27.835 -10.084 +SI4 C5 C5 C CH2 0 17.739 27.138 -11.368 +SI4 C4 C4 C CH2 0 18.582 25.947 -11.844 +SI4 C3 C3 C CH2 0 18.263 25.450 -13.263 +SI4 C2 C2 C CH2 0 18.907 24.123 -13.699 +SI4 C1 C1 C C 0 19.911 24.253 -14.829 +SI4 N6 N6 N NH1 0 21.152 23.765 -14.632 +SI4 O2 O2 O O 0 19.560 24.718 -15.926 +SI4 C27 C27 C CH2 0 22.182 23.491 -15.632 +SI4 C12 C12 C CH2 0 23.468 24.320 -15.458 +SI4 C11 C11 C CH2 0 23.974 25.131 -16.661 +SI4 N3 N3 N N30 1 25.484 25.127 -16.891 +SI4 N5 N5 N NRD6 1 26.920 26.223 -14.143 +SI4 N4 N4 N NRD6 1 28.099 23.691 -15.769 +SI4 C26 C26 C CH2 0 26.210 26.438 -17.020 +SI4 C25 C25 C CH2 0 26.055 27.568 -15.991 +SI4 C24 C24 C CR6 0 26.935 27.412 -14.776 +SI4 C23 C23 C CR16 0 27.716 28.468 -14.305 +SI4 C22 C22 C CR16 0 28.493 28.290 -13.177 +SI4 C21 C21 C CR16 0 28.473 27.076 -12.536 +SI4 C20 C20 C CR16 0 27.667 26.085 -13.038 +SI4 C19 C19 C CH2 0 25.935 24.116 -17.915 +SI4 C18 C18 C CH2 0 26.510 22.808 -17.368 +SI4 C17 C17 C CR6 0 27.930 22.990 -16.905 +SI4 C16 C16 C CR16 0 29.016 22.489 -17.622 +SI4 C15 C15 C CR16 0 30.295 22.698 -17.146 +SI4 C14 C14 C CR16 0 30.467 23.402 -15.979 +SI4 C13 C13 C CR16 0 29.353 23.872 -15.326 +SI4 H1 H1 H H 0 16.350 29.977 -6.820 +SI4 H2 H2 H H 0 15.571 29.014 -10.386 +SI4 H3 H3 H H 0 17.847 29.923 -10.228 +SI4 H4 H4 H H 0 18.392 30.233 -8.071 +SI4 H5 H5 H H 0 19.451 28.300 -7.569 +SI4 H6 H6 H H 0 18.161 28.072 -6.636 +SI4 H7 H7 H H 0 19.179 28.020 -10.180 +SI4 H8 H8 H H 0 16.820 26.826 -11.233 +SI4 H9 H9 H H 0 17.715 27.806 -12.086 +SI4 H10 H10 H H 0 19.533 26.194 -11.812 +SI4 H11 H11 H H 0 18.455 25.202 -11.216 +SI4 H12 H12 H H 0 17.288 25.355 -13.342 +SI4 H13 H13 H H 0 18.531 26.154 -13.894 +SI4 H14 H14 H H 0 19.344 23.707 -12.925 +SI4 H15 H15 H H 0 18.194 23.516 -13.990 +SI4 H16 H16 H H 0 21.401 23.591 -13.808 +SI4 H17 H17 H H 0 22.414 22.541 -15.581 +SI4 H37 H37 H H 0 21.807 23.643 -16.523 +SI4 H18 H18 H H 0 23.337 24.940 -14.708 +SI4 H38 H38 H H 0 24.181 23.710 -15.178 +SI4 H19 H19 H H 0 23.528 24.801 -17.470 +SI4 H20 H20 H H 0 23.669 26.053 -16.543 +SI4 H21 H21 H H 0 25.964 26.815 -17.892 +SI4 H22 H22 H H 0 27.171 26.235 -17.065 +SI4 H23 H23 H H 0 25.125 27.623 -15.695 +SI4 H24 H24 H H 0 26.267 28.419 -16.428 +SI4 H25 H25 H H 0 27.716 29.284 -14.753 +SI4 H26 H26 H H 0 29.031 28.994 -12.851 +SI4 H27 H27 H H 0 28.994 26.928 -11.764 +SI4 H28 H28 H H 0 27.663 25.248 -12.603 +SI4 H29 H29 H H 0 25.180 23.889 -18.499 +SI4 H30 H30 H H 0 26.618 24.526 -18.489 +SI4 H31 H31 H H 0 26.477 22.119 -18.063 +SI4 H32 H32 H H 0 25.965 22.501 -16.615 +SI4 H33 H33 H H 0 28.877 22.014 -18.410 +SI4 H34 H34 H H 0 31.042 22.362 -17.616 +SI4 H35 H35 H H 0 31.330 23.559 -15.632 +SI4 H36 H36 H H 0 29.475 24.355 -14.527 loop_ _chem_comp_acedrg.comp_id @@ -186,9 +185,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SI4 N3 CU SING n 1.97 0.03 1.97 0.03 -SI4 N4 CU SING n 1.97 0.03 1.97 0.03 -SI4 CU N5 SING n 1.97 0.03 1.97 0.03 +SI4 N3 CU SINGLE n 1.97 0.03 1.97 0.03 +SI4 N4 CU SINGLE n 1.97 0.03 1.97 0.03 +SI4 CU N5 SINGLE n 1.97 0.03 1.97 0.03 SI4 C19 C18 SINGLE n 1.528 0.0100 1.528 0.0100 SI4 N3 C19 SINGLE n 1.469 0.0150 1.469 0.0150 SI4 C16 C15 DOUBLE y 1.381 0.0133 1.381 0.0133 @@ -274,150 +273,157 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SI4 N2 C9 O3 125.896 1.55 -SI4 N2 C9 N1 108.208 1.50 -SI4 O3 C9 N1 125.896 1.55 -SI4 C9 N1 C8 113.758 1.58 -SI4 C9 N1 H1 121.984 3.00 -SI4 C8 N1 H1 124.258 3.00 -SI4 C10 N2 C9 113.758 1.58 -SI4 C10 N2 H2 124.258 3.00 -SI4 C9 N2 H2 121.984 3.00 -SI4 C6 C10 N2 114.000 3.00 -SI4 C6 C10 C8 108.461 1.50 -SI4 C6 C10 H3 110.742 1.50 -SI4 N2 C10 C8 102.833 1.50 -SI4 N2 C10 H3 110.185 1.50 -SI4 C8 C10 H3 110.728 1.50 -SI4 C10 C8 N1 102.833 1.50 -SI4 C10 C8 C7 108.476 3.00 -SI4 C10 C8 H4 110.728 1.50 -SI4 N1 C8 C7 114.000 3.00 -SI4 N1 C8 H4 110.185 1.50 -SI4 C7 C8 H4 110.608 1.50 -SI4 S1 C7 C8 106.405 3.00 -SI4 S1 C7 H5 110.460 1.50 -SI4 S1 C7 H6 110.460 1.50 -SI4 C8 C7 H5 110.391 1.50 -SI4 C8 C7 H6 110.391 1.50 -SI4 H5 C7 H6 108.555 1.50 -SI4 C6 S1 C7 89.912 3.00 -SI4 C5 C6 C10 115.638 3.00 -SI4 C5 C6 S1 112.468 3.00 -SI4 C5 C6 H7 107.958 1.50 -SI4 C10 C6 S1 104.439 3.00 -SI4 C10 C6 H7 108.008 1.50 -SI4 S1 C6 H7 107.905 1.50 -SI4 C4 C5 C6 114.367 3.00 -SI4 C4 C5 H8 108.645 1.50 -SI4 C4 C5 H9 108.645 1.50 -SI4 C6 C5 H8 108.636 1.50 -SI4 C6 C5 H9 108.636 1.50 -SI4 H8 C5 H9 107.591 1.50 -SI4 C3 C4 C5 112.579 3.00 -SI4 C3 C4 H10 108.661 1.50 -SI4 C3 C4 H11 108.661 1.50 -SI4 C5 C4 H10 109.093 1.50 -SI4 C5 C4 H11 109.093 1.50 -SI4 H10 C4 H11 107.572 1.94 -SI4 C2 C3 C4 113.986 3.00 -SI4 C2 C3 H12 108.843 1.50 -SI4 C2 C3 H13 108.843 1.50 -SI4 C4 C3 H12 108.606 1.80 -SI4 C4 C3 H13 108.606 1.80 -SI4 H12 C3 H13 107.566 1.82 -SI4 C1 C2 C3 112.779 1.69 -SI4 C1 C2 H14 108.933 1.50 -SI4 C1 C2 H15 108.933 1.50 -SI4 C3 C2 H14 108.951 1.50 -SI4 C3 C2 H15 108.951 1.50 -SI4 H14 C2 H15 107.827 1.56 -SI4 O2 C1 N6 121.672 1.50 -SI4 O2 C1 C2 121.605 1.50 -SI4 N6 C1 C2 116.724 2.00 -SI4 C27 N6 C1 124.354 3.00 -SI4 C27 N6 H16 118.140 3.00 -SI4 C1 N6 H16 117.506 3.00 -SI4 C12 C27 N6 111.909 2.44 -SI4 C12 C27 H17 109.341 1.50 -SI4 C12 C27 H37 109.341 1.50 -SI4 N6 C27 H17 108.989 1.50 -SI4 N6 C27 H37 108.989 1.50 -SI4 H17 C27 H37 107.932 1.94 -SI4 C11 C12 C27 113.554 3.00 -SI4 C11 C12 H18 108.948 1.50 -SI4 C11 C12 H38 108.948 1.50 -SI4 C27 C12 H18 108.968 1.50 -SI4 C27 C12 H38 108.968 1.50 -SI4 H18 C12 H38 107.601 2.35 -SI4 N3 C11 C12 114.046 3.00 -SI4 N3 C11 H19 108.829 1.76 -SI4 N3 C11 H20 108.829 1.76 -SI4 C12 C11 H19 108.861 1.50 -SI4 C12 C11 H20 108.861 1.50 -SI4 H19 C11 H20 107.637 1.50 -SI4 C19 N3 C26 112.624 3.00 -SI4 C19 N3 C11 114.336 3.00 -SI4 C26 N3 C11 114.336 3.00 -SI4 C24 N5 C20 117.958 1.50 -SI4 C17 N4 C13 117.958 1.50 -SI4 N3 C26 C25 114.325 3.00 -SI4 N3 C26 H21 108.350 1.50 -SI4 N3 C26 H22 108.350 1.50 -SI4 C25 C26 H21 108.636 1.50 -SI4 C25 C26 H22 108.636 1.50 -SI4 H21 C26 H22 107.729 1.50 -SI4 C26 C25 C24 111.100 1.50 -SI4 C26 C25 H23 109.564 1.50 -SI4 C26 C25 H24 109.564 1.50 -SI4 C24 C25 H23 109.126 1.50 -SI4 C24 C25 H24 109.126 1.50 -SI4 H23 C25 H24 107.895 1.50 -SI4 C25 C24 C23 121.629 1.89 -SI4 C25 C24 N5 116.715 1.50 -SI4 C23 C24 N5 121.656 1.50 -SI4 C24 C23 C22 119.320 1.50 -SI4 C24 C23 H25 120.117 1.50 -SI4 C22 C23 H25 120.564 1.50 -SI4 C23 C22 C21 119.034 1.50 -SI4 C23 C22 H26 120.467 1.50 -SI4 C21 C22 H26 120.498 1.50 -SI4 C22 C21 C20 118.416 1.50 -SI4 C22 C21 H27 120.859 1.50 -SI4 C20 C21 H27 120.724 1.50 -SI4 N5 C20 C21 123.607 1.50 -SI4 N5 C20 H28 117.931 1.50 -SI4 C21 C20 H28 118.470 1.50 -SI4 C18 C19 N3 114.325 3.00 -SI4 C18 C19 H29 108.636 1.50 -SI4 C18 C19 H30 108.636 1.50 -SI4 N3 C19 H29 108.350 1.50 -SI4 N3 C19 H30 108.350 1.50 -SI4 H29 C19 H30 107.729 1.50 -SI4 C19 C18 C17 111.100 1.50 -SI4 C19 C18 H31 109.564 1.50 -SI4 C19 C18 H32 109.564 1.50 -SI4 C17 C18 H31 109.126 1.50 -SI4 C17 C18 H32 109.126 1.50 -SI4 H31 C18 H32 107.895 1.50 -SI4 C16 C17 C18 121.629 1.89 -SI4 C16 C17 N4 121.656 1.50 -SI4 C18 C17 N4 116.715 1.50 -SI4 C15 C16 C17 119.320 1.50 -SI4 C15 C16 H33 120.564 1.50 -SI4 C17 C16 H33 120.117 1.50 -SI4 C16 C15 C14 119.034 1.50 -SI4 C16 C15 H34 120.467 1.50 -SI4 C14 C15 H34 120.498 1.50 -SI4 C15 C14 C13 118.416 1.50 -SI4 C15 C14 H35 120.859 1.50 -SI4 C13 C14 H35 120.724 1.50 -SI4 C14 C13 N4 123.607 1.50 -SI4 C14 C13 H36 118.470 1.50 -SI4 N4 C13 H36 117.931 1.50 -SI4 N3 CU N4 109.602 10.832 -SI4 N3 CU N5 109.602 10.832 -SI4 N4 CU N5 109.602 10.832 +SI4 CU N3 C19 109.47 5.0 +SI4 CU N3 C26 109.47 5.0 +SI4 CU N3 C11 109.47 5.0 +SI4 CU N4 C17 121.0210 5.0 +SI4 CU N4 C13 121.0210 5.0 +SI4 CU N5 C24 121.0210 5.0 +SI4 CU N5 C20 121.0210 5.0 +SI4 N2 C9 O3 125.896 1.55 +SI4 N2 C9 N1 108.208 1.50 +SI4 O3 C9 N1 125.896 1.55 +SI4 C9 N1 C8 113.758 1.58 +SI4 C9 N1 H1 121.984 3.00 +SI4 C8 N1 H1 124.258 3.00 +SI4 C10 N2 C9 113.758 1.58 +SI4 C10 N2 H2 124.258 3.00 +SI4 C9 N2 H2 121.984 3.00 +SI4 C6 C10 N2 114.000 3.00 +SI4 C6 C10 C8 108.461 1.50 +SI4 C6 C10 H3 110.742 1.50 +SI4 N2 C10 C8 102.833 1.50 +SI4 N2 C10 H3 110.185 1.50 +SI4 C8 C10 H3 110.728 1.50 +SI4 C10 C8 N1 102.833 1.50 +SI4 C10 C8 C7 108.476 3.00 +SI4 C10 C8 H4 110.728 1.50 +SI4 N1 C8 C7 114.000 3.00 +SI4 N1 C8 H4 110.185 1.50 +SI4 C7 C8 H4 110.608 1.50 +SI4 S1 C7 C8 106.405 3.00 +SI4 S1 C7 H5 110.460 1.50 +SI4 S1 C7 H6 110.460 1.50 +SI4 C8 C7 H5 110.391 1.50 +SI4 C8 C7 H6 110.391 1.50 +SI4 H5 C7 H6 108.555 1.50 +SI4 C6 S1 C7 89.912 3.00 +SI4 C5 C6 C10 115.638 3.00 +SI4 C5 C6 S1 112.468 3.00 +SI4 C5 C6 H7 107.958 1.50 +SI4 C10 C6 S1 104.439 3.00 +SI4 C10 C6 H7 108.008 1.50 +SI4 S1 C6 H7 107.905 1.50 +SI4 C4 C5 C6 114.367 3.00 +SI4 C4 C5 H8 108.645 1.50 +SI4 C4 C5 H9 108.645 1.50 +SI4 C6 C5 H8 108.636 1.50 +SI4 C6 C5 H9 108.636 1.50 +SI4 H8 C5 H9 107.591 1.50 +SI4 C3 C4 C5 112.579 3.00 +SI4 C3 C4 H10 108.661 1.50 +SI4 C3 C4 H11 108.661 1.50 +SI4 C5 C4 H10 109.093 1.50 +SI4 C5 C4 H11 109.093 1.50 +SI4 H10 C4 H11 107.572 1.94 +SI4 C2 C3 C4 113.986 3.00 +SI4 C2 C3 H12 108.843 1.50 +SI4 C2 C3 H13 108.843 1.50 +SI4 C4 C3 H12 108.606 1.80 +SI4 C4 C3 H13 108.606 1.80 +SI4 H12 C3 H13 107.566 1.82 +SI4 C1 C2 C3 112.779 1.69 +SI4 C1 C2 H14 108.933 1.50 +SI4 C1 C2 H15 108.933 1.50 +SI4 C3 C2 H14 108.951 1.50 +SI4 C3 C2 H15 108.951 1.50 +SI4 H14 C2 H15 107.827 1.56 +SI4 O2 C1 N6 121.672 1.50 +SI4 O2 C1 C2 121.605 1.50 +SI4 N6 C1 C2 116.724 2.00 +SI4 C27 N6 C1 124.354 3.00 +SI4 C27 N6 H16 118.140 3.00 +SI4 C1 N6 H16 117.506 3.00 +SI4 C12 C27 N6 111.909 2.44 +SI4 C12 C27 H17 109.341 1.50 +SI4 C12 C27 H37 109.341 1.50 +SI4 N6 C27 H17 108.989 1.50 +SI4 N6 C27 H37 108.989 1.50 +SI4 H17 C27 H37 107.932 1.94 +SI4 C11 C12 C27 113.554 3.00 +SI4 C11 C12 H18 108.948 1.50 +SI4 C11 C12 H38 108.948 1.50 +SI4 C27 C12 H18 108.968 1.50 +SI4 C27 C12 H38 108.968 1.50 +SI4 H18 C12 H38 107.601 2.35 +SI4 N3 C11 C12 114.046 3.00 +SI4 N3 C11 H19 108.829 1.76 +SI4 N3 C11 H20 108.829 1.76 +SI4 C12 C11 H19 108.861 1.50 +SI4 C12 C11 H20 108.861 1.50 +SI4 H19 C11 H20 107.637 1.50 +SI4 C19 N3 C26 112.624 3.00 +SI4 C19 N3 C11 114.336 3.00 +SI4 C26 N3 C11 114.336 3.00 +SI4 C24 N5 C20 117.958 1.50 +SI4 C17 N4 C13 117.958 1.50 +SI4 N3 C26 C25 114.325 3.00 +SI4 N3 C26 H21 108.350 1.50 +SI4 N3 C26 H22 108.350 1.50 +SI4 C25 C26 H21 108.636 1.50 +SI4 C25 C26 H22 108.636 1.50 +SI4 H21 C26 H22 107.729 1.50 +SI4 C26 C25 C24 111.100 1.50 +SI4 C26 C25 H23 109.564 1.50 +SI4 C26 C25 H24 109.564 1.50 +SI4 C24 C25 H23 109.126 1.50 +SI4 C24 C25 H24 109.126 1.50 +SI4 H23 C25 H24 107.895 1.50 +SI4 C25 C24 C23 121.629 1.89 +SI4 C25 C24 N5 116.715 1.50 +SI4 C23 C24 N5 121.656 1.50 +SI4 C24 C23 C22 119.320 1.50 +SI4 C24 C23 H25 120.117 1.50 +SI4 C22 C23 H25 120.564 1.50 +SI4 C23 C22 C21 119.034 1.50 +SI4 C23 C22 H26 120.467 1.50 +SI4 C21 C22 H26 120.498 1.50 +SI4 C22 C21 C20 118.416 1.50 +SI4 C22 C21 H27 120.859 1.50 +SI4 C20 C21 H27 120.724 1.50 +SI4 N5 C20 C21 123.607 1.50 +SI4 N5 C20 H28 117.931 1.50 +SI4 C21 C20 H28 118.470 1.50 +SI4 C18 C19 N3 114.325 3.00 +SI4 C18 C19 H29 108.636 1.50 +SI4 C18 C19 H30 108.636 1.50 +SI4 N3 C19 H29 108.350 1.50 +SI4 N3 C19 H30 108.350 1.50 +SI4 H29 C19 H30 107.729 1.50 +SI4 C19 C18 C17 111.100 1.50 +SI4 C19 C18 H31 109.564 1.50 +SI4 C19 C18 H32 109.564 1.50 +SI4 C17 C18 H31 109.126 1.50 +SI4 C17 C18 H32 109.126 1.50 +SI4 H31 C18 H32 107.895 1.50 +SI4 C16 C17 C18 121.629 1.89 +SI4 C16 C17 N4 121.656 1.50 +SI4 C18 C17 N4 116.715 1.50 +SI4 C15 C16 C17 119.320 1.50 +SI4 C15 C16 H33 120.564 1.50 +SI4 C17 C16 H33 120.117 1.50 +SI4 C16 C15 C14 119.034 1.50 +SI4 C16 C15 H34 120.467 1.50 +SI4 C14 C15 H34 120.498 1.50 +SI4 C15 C14 C13 118.416 1.50 +SI4 C15 C14 H35 120.859 1.50 +SI4 C13 C14 H35 120.724 1.50 +SI4 C14 C13 N4 123.607 1.50 +SI4 C14 C13 H36 118.470 1.50 +SI4 N4 C13 H36 117.931 1.50 +SI4 N3 CU N4 109.6 10.83 +SI4 N3 CU N5 109.6 10.83 +SI4 N4 CU N5 109.6 10.83 loop_ _chem_comp_tor.comp_id @@ -429,54 +435,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SI4 sp3_sp3_97 C2 C3 C4 C5 180.000 10.0 3 -SI4 sp3_sp3_88 C1 C2 C3 C4 180.000 10.0 3 -SI4 sp2_sp3_32 O2 C1 C2 C3 120.000 20.0 6 -SI4 sp2_sp2_43 C2 C1 N6 C27 180.000 5.0 2 -SI4 sp2_sp2_46 O2 C1 N6 H16 180.000 5.0 2 -SI4 sp2_sp3_26 C1 N6 C27 C12 120.000 20.0 6 -SI4 sp3_sp3_79 C11 C12 C27 N6 180.000 10.0 3 -SI4 sp3_sp3_70 N3 C11 C12 C27 180.000 10.0 3 -SI4 sp3_sp3_65 C12 C11 N3 C19 -60.000 10.0 3 -SI4 sp3_sp3_49 C25 C26 N3 C19 180.000 10.0 3 -SI4 sp3_sp3_44 C18 C19 N3 C26 -60.000 10.0 3 -SI4 sp2_sp2_49 N2 C9 N1 C8 0.000 5.0 1 -SI4 sp2_sp2_52 O3 C9 N1 H1 0.000 5.0 1 -SI4 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 -SI4 sp2_sp2_4 O3 C9 N2 H2 0.000 5.0 1 -SI4 const_23 C23 C24 N5 C20 0.000 0.0 1 -SI4 const_47 C21 C20 N5 C24 0.000 0.0 1 -SI4 const_sp2_sp2_5 C16 C17 N4 C13 0.000 0.0 1 -SI4 const_41 C14 C13 N4 C17 0.000 0.0 1 -SI4 sp3_sp3_55 C24 C25 C26 N3 180.000 10.0 3 -SI4 sp2_sp3_20 C23 C24 C25 C26 -90.000 20.0 6 -SI4 const_25 C22 C23 C24 N5 0.000 0.0 1 -SI4 const_28 H25 C23 C24 C25 0.000 0.0 1 -SI4 const_29 C21 C22 C23 C24 0.000 0.0 1 -SI4 const_32 H26 C22 C23 H25 0.000 0.0 1 -SI4 const_33 C20 C21 C22 C23 0.000 0.0 1 -SI4 const_36 H27 C21 C22 H26 0.000 0.0 1 -SI4 const_37 N5 C20 C21 C22 0.000 0.0 1 -SI4 const_40 H28 C20 C21 H27 0.000 0.0 1 -SI4 sp3_sp3_34 C17 C18 C19 N3 180.000 10.0 3 -SI4 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 -SI4 sp2_sp3_14 C16 C17 C18 C19 -90.000 20.0 6 -SI4 const_sp2_sp2_7 C15 C16 C17 N4 0.000 0.0 1 -SI4 const_10 H33 C16 C17 C18 0.000 0.0 1 -SI4 const_11 C14 C15 C16 C17 0.000 0.0 1 -SI4 const_14 H34 C15 C16 H33 0.000 0.0 1 -SI4 const_15 C13 C14 C15 C16 0.000 0.0 1 -SI4 const_18 H35 C14 C15 H34 0.000 0.0 1 -SI4 const_19 N4 C13 C14 C15 0.000 0.0 1 -SI4 const_22 H36 C13 C14 H35 0.000 0.0 1 -SI4 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 -SI4 sp3_sp3_26 C6 C10 C8 N1 180.000 10.0 3 -SI4 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 -SI4 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 -SI4 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 -SI4 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 -SI4 sp3_sp3_115 C4 C5 C6 C10 180.000 10.0 3 -SI4 sp3_sp3_106 C3 C4 C5 C6 180.000 10.0 3 +SI4 sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +SI4 sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +SI4 sp2_sp3_1 O2 C1 C2 C3 120.000 20.0 6 +SI4 sp2_sp2_1 O2 C1 N6 C27 0.000 5.0 2 +SI4 sp2_sp3_2 C1 N6 C27 C12 120.000 20.0 6 +SI4 sp3_sp3_3 C11 C12 C27 N6 180.000 10.0 3 +SI4 sp3_sp3_4 N3 C11 C12 C27 180.000 10.0 3 +SI4 sp3_sp3_5 C12 C11 N3 C19 -60.000 10.0 3 +SI4 sp3_sp3_6 C25 C26 N3 C19 180.000 10.0 3 +SI4 sp3_sp3_7 C18 C19 N3 C26 -60.000 10.0 3 +SI4 sp2_sp2_2 O3 C9 N1 C8 180.000 5.0 1 +SI4 sp2_sp2_3 O3 C9 N2 C10 180.000 5.0 1 +SI4 const_0 C25 C24 N5 C20 180.000 0.0 1 +SI4 const_1 C21 C20 N5 C24 0.000 0.0 1 +SI4 const_2 C18 C17 N4 C13 180.000 0.0 1 +SI4 const_3 C14 C13 N4 C17 0.000 0.0 1 +SI4 sp3_sp3_8 C24 C25 C26 N3 180.000 10.0 3 +SI4 sp2_sp3_3 C23 C24 C25 C26 -90.000 20.0 6 +SI4 const_4 C22 C23 C24 C25 180.000 0.0 1 +SI4 const_5 C21 C22 C23 C24 0.000 0.0 1 +SI4 const_6 C20 C21 C22 C23 0.000 0.0 1 +SI4 const_7 N5 C20 C21 C22 0.000 0.0 1 +SI4 sp3_sp3_9 C17 C18 C19 N3 180.000 10.0 3 +SI4 sp2_sp3_4 C9 N1 C8 C10 0.000 20.0 6 +SI4 sp2_sp3_5 C16 C17 C18 C19 -90.000 20.0 6 +SI4 const_8 C15 C16 C17 C18 180.000 0.0 1 +SI4 const_9 C14 C15 C16 C17 0.000 0.0 1 +SI4 const_10 C13 C14 C15 C16 0.000 0.0 1 +SI4 const_11 N4 C13 C14 C15 0.000 0.0 1 +SI4 sp2_sp3_6 C9 N2 C10 C6 120.000 20.0 6 +SI4 sp3_sp3_10 C6 C10 C8 N1 180.000 10.0 3 +SI4 sp3_sp3_11 N2 C10 C6 C5 60.000 10.0 3 +SI4 sp3_sp3_12 S1 C7 C8 C10 -60.000 10.0 3 +SI4 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 +SI4 sp3_sp3_14 C5 C6 S1 C7 180.000 10.0 3 +SI4 sp3_sp3_15 C4 C5 C6 C10 180.000 10.0 3 +SI4 sp3_sp3_16 C3 C4 C5 C6 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -496,6 +491,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SI4 plan-8 CU 0.060 +SI4 plan-8 N4 0.060 +SI4 plan-8 C17 0.060 +SI4 plan-8 C13 0.060 +SI4 plan-9 CU 0.060 +SI4 plan-9 N5 0.060 +SI4 plan-9 C24 0.060 +SI4 plan-9 C20 0.060 SI4 plan-1 C20 0.020 SI4 plan-1 C21 0.020 SI4 plan-1 C22 0.020 @@ -572,14 +575,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SI4 acedrg 290 "dictionary generator" -SI4 acedrg_database 12 "data source" -SI4 rdkit 2019.09.1 "Chemoinformatics tool" -SI4 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SI4 servalcat 0.4.62 'optimization tool' +SI4 acedrg 311 'dictionary generator' +SI4 'acedrg_database' 12 'data source' +SI4 rdkit 2019.09.1 'Chemoinformatics tool' +SI4 servalcat 0.4.93 'optimization tool' +SI4 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SI7.cif b/s/SI7.cif index fdc735448b..811d60ac28 100644 --- a/s/SI7.cif +++ b/s/SI7.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SI7 SI7 . NON-POLYMER 72 36 . data_comp_SI7 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SI7 CU1 CU1 CU CU 2.00 24.281 25.067 -17.216 -SI7 N6 N6 N NRD6 0 26.209 25.178 -17.738 -SI7 C23 C23 C CR16 0 26.380 23.998 -18.352 -SI7 C24 C24 C CR16 0 26.946 22.901 -17.750 -SI7 C25 C25 C CR16 0 27.362 23.012 -16.446 -SI7 C26 C26 C CR16 0 27.201 24.216 -15.788 -SI7 C22 C22 C CR6 0 26.615 25.289 -16.458 -SI7 C21 C21 C CH2 0 26.412 26.628 -15.800 -SI7 C20 C20 C CH2 0 25.088 26.684 -15.035 -SI7 N4 N4 N N30 0 23.836 26.541 -15.849 -SI7 N5 N5 N NRD6 0 23.277 25.485 -18.903 -SI7 C16 C16 C CR16 0 22.547 24.542 -19.518 -SI7 C17 C17 C CR16 0 21.293 24.766 -20.032 -SI7 C18 C18 C CR16 0 20.751 26.022 -19.914 -SI7 C19 C19 C CR16 0 21.479 27.014 -19.287 -SI7 C15 C15 C CR6 0 22.747 26.718 -18.785 -SI7 C14 C14 C CH2 0 23.593 27.753 -18.092 -SI7 C13 C13 C CH2 0 23.347 27.756 -16.583 -SI7 C12 C12 C CH2 0 22.795 25.606 -15.309 -SI7 C11 C11 C CH2 0 22.049 26.030 -14.042 -SI7 N3 N3 N NH1 0 20.682 25.498 -13.981 -SI7 C10 C10 C C 0 19.609 26.025 -14.600 -SI7 O2 O2 O O 0 19.711 26.970 -15.399 -SI7 C9 C9 C CH2 0 18.247 25.448 -14.273 -SI7 C8 C8 C CH2 0 17.428 26.336 -13.339 -SI7 C7 C7 C CH2 0 17.876 26.382 -11.870 -SI7 C6 C6 C CH2 0 17.048 27.315 -10.978 -SI7 C5 C5 C CH1 0 17.526 27.486 -9.533 -SI7 C4 C4 C CH1 0 16.889 28.629 -8.667 -SI7 N2 N2 N NH1 0 15.444 28.728 -8.697 -SI7 S1 S1 S S2 0 17.227 26.009 -8.514 -SI7 C3 C3 C CH2 0 17.744 26.901 -7.052 -SI7 C2 C2 C CH1 0 17.161 28.310 -7.173 -SI7 N1 N1 N NH1 0 15.848 28.436 -6.579 -SI7 C1 C1 C CR5 0 14.872 28.639 -7.482 -SI7 O1 O1 O O 0 13.660 28.734 -7.238 -SI7 O3 O3 O O -2 23.712 22.929 -16.999 -SI7 H1 H1 H H 0 26.094 23.921 -19.248 -SI7 H2 H2 H H 0 27.045 22.091 -18.222 -SI7 H3 H3 H H 0 27.755 22.275 -16.005 -SI7 H4 H4 H H 0 27.475 24.312 -14.903 -SI7 H5 H5 H H 0 26.424 27.329 -16.485 -SI7 H6 H6 H H 0 27.153 26.800 -15.184 -SI7 H7 H7 H H 0 25.107 25.972 -14.359 -SI7 H8 H8 H H 0 25.049 27.538 -14.551 -SI7 H9 H9 H H 0 22.918 23.679 -19.599 -SI7 H10 H10 H H 0 20.816 24.072 -20.457 -SI7 H11 H11 H H 0 19.891 26.206 -20.258 -SI7 H12 H12 H H 0 21.130 27.872 -19.196 -SI7 H13 H13 H H 0 23.388 28.637 -18.459 -SI7 H36 H36 H H 0 24.537 27.567 -18.269 -SI7 H14 H14 H H 0 22.382 27.853 -16.433 -SI7 H37 H37 H H 0 23.779 28.553 -16.205 -SI7 H15 H15 H H 0 23.223 24.742 -15.126 -SI7 H16 H16 H H 0 22.129 25.447 -16.014 -SI7 H17 H17 H H 0 22.011 27.006 -13.994 -SI7 H18 H18 H H 0 22.544 25.714 -13.259 -SI7 H19 H19 H H 0 20.572 24.795 -13.470 -SI7 H20 H20 H H 0 18.355 24.563 -13.864 -SI7 H21 H21 H H 0 17.748 25.328 -15.110 -SI7 H22 H22 H H 0 16.494 26.033 -13.365 -SI7 H23 H23 H H 0 17.442 27.252 -13.694 -SI7 H24 H24 H H 0 18.817 26.665 -11.842 -SI7 H25 H25 H H 0 17.834 25.471 -11.504 -SI7 H26 H26 H H 0 16.127 26.980 -10.956 -SI7 H27 H27 H H 0 17.023 28.201 -11.399 -SI7 H28 H28 H H 0 18.514 27.643 -9.559 -SI7 H29 H29 H H 0 17.286 29.500 -8.908 -SI7 H30 H30 H H 0 14.973 28.853 -9.409 -SI7 H31 H31 H H 0 18.732 26.940 -7.002 -SI7 H32 H32 H H 0 17.404 26.456 -6.236 -SI7 H33 H33 H H 0 17.777 28.975 -6.781 -SI7 H34 H34 H H 0 15.687 28.376 -5.733 +SI7 CU1 CU1 CU CU 2.00 24.000 25.216 -17.530 +SI7 N6 N6 N NRD6 1 25.857 24.497 -17.382 +SI7 C23 C23 C CR16 0 26.284 23.396 -18.020 +SI7 C24 C24 C CR16 0 27.409 22.696 -17.657 +SI7 C25 C25 C CR16 0 28.149 23.150 -16.592 +SI7 C26 C26 C CR16 0 27.738 24.286 -15.922 +SI7 C22 C22 C CR6 0 26.585 24.949 -16.343 +SI7 C21 C21 C CH2 0 26.080 26.190 -15.657 +SI7 C20 C20 C CH2 0 24.832 25.905 -14.818 +SI7 N4 N4 N N30 1 23.517 25.877 -15.549 +SI7 N5 N5 N NRD6 1 22.691 26.205 -18.679 +SI7 C16 C16 C CR16 0 22.000 25.657 -19.690 +SI7 C17 C17 C CR16 0 20.844 26.196 -20.200 +SI7 C18 C18 C CR16 0 20.372 27.368 -19.661 +SI7 C19 C19 C CR16 0 21.069 27.961 -18.625 +SI7 C15 C15 C CR6 0 22.236 27.359 -18.155 +SI7 C14 C14 C CH2 0 23.046 27.947 -17.031 +SI7 C13 C13 C CH2 0 22.813 27.198 -15.716 +SI7 C12 C12 C CH2 0 22.637 24.699 -15.243 +SI7 C11 C11 C CH2 0 22.024 24.590 -13.843 +SI7 N3 N3 N NH1 0 20.628 24.134 -13.844 +SI7 C10 C10 C C 0 19.552 24.904 -14.095 +SI7 O2 O2 O O 0 19.665 26.059 -14.540 +SI7 C9 C9 C CH2 0 18.186 24.338 -13.755 +SI7 C8 C8 C CH2 0 17.267 25.321 -13.016 +SI7 C7 C7 C CH2 0 17.700 25.751 -11.599 +SI7 C6 C6 C CH2 0 17.021 27.015 -11.055 +SI7 C5 C5 C CH1 0 17.704 27.701 -9.866 +SI7 C4 C4 C CH1 0 17.231 29.142 -9.459 +SI7 N2 N2 N NH1 0 15.800 29.361 -9.421 +SI7 S1 S1 S S2 0 17.519 26.756 -8.322 +SI7 C3 C3 C CH2 0 18.250 28.105 -7.407 +SI7 C2 C2 C CH1 0 17.639 29.383 -7.981 +SI7 N1 N1 N NH1 0 16.382 29.739 -7.358 +SI7 C1 C1 C CR5 0 15.337 29.698 -8.204 +SI7 O1 O1 O O 0 14.155 29.939 -7.915 +SI7 O3 O3 O O -1 23.162 23.276 -18.020 +SI7 H1 H1 H H 0 25.775 23.082 -18.748 +SI7 H2 H2 H H 0 27.668 21.923 -18.131 +SI7 H3 H3 H H 0 28.928 22.691 -16.321 +SI7 H4 H4 H H 0 28.225 24.611 -15.198 +SI7 H5 H5 H H 0 25.873 26.865 -16.334 +SI7 H6 H6 H H 0 26.784 26.553 -15.081 +SI7 H7 H7 H H 0 24.965 25.038 -14.375 +SI7 H8 H8 H H 0 24.783 26.580 -14.107 +SI7 H9 H9 H H 0 22.320 24.850 -20.058 +SI7 H10 H10 H H 0 20.386 25.772 -20.907 +SI7 H11 H11 H H 0 19.582 27.764 -19.993 +SI7 H12 H12 H H 0 20.768 28.756 -18.246 +SI7 H13 H13 H H 0 22.806 28.890 -16.915 +SI7 H36 H36 H H 0 23.994 27.908 -17.267 +SI7 H14 H14 H H 0 21.848 27.053 -15.627 +SI7 H37 H37 H H 0 23.078 27.792 -14.981 +SI7 H15 H15 H H 0 23.158 23.881 -15.400 +SI7 H16 H16 H H 0 21.902 24.689 -15.895 +SI7 H17 H17 H H 0 22.069 25.461 -13.399 +SI7 H18 H18 H H 0 22.556 23.963 -13.312 +SI7 H19 H19 H H 0 20.506 23.281 -13.684 +SI7 H20 H20 H H 0 18.297 23.537 -13.200 +SI7 H21 H21 H H 0 17.745 24.063 -14.587 +SI7 H22 H22 H H 0 16.375 24.915 -12.946 +SI7 H23 H23 H H 0 17.169 26.126 -13.571 +SI7 H24 H24 H H 0 18.674 25.890 -11.597 +SI7 H25 H25 H H 0 17.518 25.007 -10.984 +SI7 H26 H26 H H 0 16.108 26.780 -10.789 +SI7 H27 H27 H H 0 16.950 27.668 -11.784 +SI7 H28 H28 H H 0 18.682 27.755 -10.073 +SI7 H29 H29 H H 0 17.654 29.816 -10.043 +SI7 H30 H30 H H 0 15.275 29.301 -10.104 +SI7 H31 H31 H H 0 19.234 28.110 -7.519 +SI7 H32 H32 H H 0 18.042 28.024 -6.442 +SI7 H33 H33 H H 0 18.276 30.134 -7.913 +SI7 H34 H34 H H 0 16.293 29.958 -6.528 loop_ _chem_comp_acedrg.comp_id @@ -182,10 +181,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SI7 N5 CU1 SING n 2.01 0.07 2.01 0.07 -SI7 CU1 N6 SING n 2.01 0.07 2.01 0.07 -SI7 CU1 N4 SING n 2.01 0.07 2.01 0.07 -SI7 CU1 O3 SING n 2.04 0.21 2.04 0.21 +SI7 N5 CU1 SINGLE n 2.01 0.07 2.01 0.07 +SI7 CU1 N6 SINGLE n 2.01 0.07 2.01 0.07 +SI7 CU1 N4 SINGLE n 2.01 0.07 2.01 0.07 +SI7 CU1 O3 SINGLE n 2.04 0.21 2.04 0.21 SI7 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 SI7 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 SI7 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 @@ -268,147 +267,154 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SI7 C23 N6 C22 117.958 1.50 -SI7 C24 C23 N6 123.607 1.50 -SI7 C24 C23 H1 118.470 1.50 -SI7 N6 C23 H1 117.931 1.50 -SI7 C23 C24 C25 118.416 1.50 -SI7 C23 C24 H2 120.724 1.50 -SI7 C25 C24 H2 120.859 1.50 -SI7 C24 C25 C26 119.034 1.50 -SI7 C24 C25 H3 120.498 1.50 -SI7 C26 C25 H3 120.467 1.50 -SI7 C25 C26 C22 119.320 1.50 -SI7 C25 C26 H4 120.564 1.50 -SI7 C22 C26 H4 120.117 1.50 -SI7 N6 C22 C26 121.656 1.50 -SI7 N6 C22 C21 116.715 1.50 -SI7 C26 C22 C21 121.629 1.89 -SI7 C22 C21 C20 111.100 1.50 -SI7 C22 C21 H5 109.126 1.50 -SI7 C22 C21 H6 109.126 1.50 -SI7 C20 C21 H5 109.564 1.50 -SI7 C20 C21 H6 109.564 1.50 -SI7 H5 C21 H6 107.895 1.50 -SI7 N4 C20 C21 114.325 3.00 -SI7 N4 C20 H7 108.350 1.50 -SI7 N4 C20 H8 108.350 1.50 -SI7 C21 C20 H7 108.636 1.50 -SI7 C21 C20 H8 108.636 1.50 -SI7 H7 C20 H8 107.729 1.50 -SI7 C13 N4 C12 112.624 3.00 -SI7 C13 N4 C20 112.624 3.00 -SI7 C12 N4 C20 112.624 3.00 -SI7 C16 N5 C15 117.958 1.50 -SI7 C17 C16 N5 123.607 1.50 -SI7 C17 C16 H9 118.470 1.50 -SI7 N5 C16 H9 117.931 1.50 -SI7 C18 C17 C16 118.416 1.50 -SI7 C18 C17 H10 120.859 1.50 -SI7 C16 C17 H10 120.724 1.50 -SI7 C17 C18 C19 119.034 1.50 -SI7 C17 C18 H11 120.498 1.50 -SI7 C19 C18 H11 120.467 1.50 -SI7 C18 C19 C15 119.320 1.50 -SI7 C18 C19 H12 120.564 1.50 -SI7 C15 C19 H12 120.117 1.50 -SI7 C19 C15 N5 121.656 1.50 -SI7 C19 C15 C14 121.629 1.89 -SI7 N5 C15 C14 116.715 1.50 -SI7 C15 C14 C13 111.100 1.50 -SI7 C15 C14 H13 109.126 1.50 -SI7 C15 C14 H36 109.126 1.50 -SI7 C13 C14 H13 109.564 1.50 -SI7 C13 C14 H36 109.564 1.50 -SI7 H13 C14 H36 107.895 1.50 -SI7 C14 C13 N4 114.325 3.00 -SI7 C14 C13 H14 108.636 1.50 -SI7 C14 C13 H37 108.636 1.50 -SI7 N4 C13 H14 108.350 1.50 -SI7 N4 C13 H37 108.350 1.50 -SI7 H14 C13 H37 107.729 1.50 -SI7 N4 C12 C11 112.766 3.00 -SI7 N4 C12 H15 109.141 1.50 -SI7 N4 C12 H16 109.141 1.50 -SI7 C11 C12 H15 108.988 1.50 -SI7 C11 C12 H16 108.988 1.50 -SI7 H15 C12 H16 107.919 1.50 -SI7 C12 C11 N3 110.875 3.00 -SI7 C12 C11 H17 109.465 1.50 -SI7 C12 C11 H18 109.465 1.50 -SI7 N3 C11 H17 109.159 1.50 -SI7 N3 C11 H18 109.159 1.50 -SI7 H17 C11 H18 107.969 1.50 -SI7 C11 N3 C10 123.124 2.41 -SI7 C11 N3 H19 118.948 2.54 -SI7 C10 N3 H19 117.928 3.00 -SI7 O2 C10 N3 121.672 1.50 -SI7 O2 C10 C9 121.605 1.50 -SI7 N3 C10 C9 116.724 2.00 -SI7 C10 C9 C8 112.779 1.69 -SI7 C10 C9 H20 108.933 1.50 -SI7 C10 C9 H21 108.933 1.50 -SI7 C8 C9 H20 108.951 1.50 -SI7 C8 C9 H21 108.951 1.50 -SI7 H20 C9 H21 107.827 1.56 -SI7 C9 C8 C7 113.986 3.00 -SI7 C9 C8 H22 108.843 1.50 -SI7 C9 C8 H23 108.843 1.50 -SI7 C7 C8 H22 108.606 1.80 -SI7 C7 C8 H23 108.606 1.80 -SI7 H22 C8 H23 107.566 1.82 -SI7 C8 C7 C6 112.579 3.00 -SI7 C8 C7 H24 108.661 1.50 -SI7 C8 C7 H25 108.661 1.50 -SI7 C6 C7 H24 109.093 1.50 -SI7 C6 C7 H25 109.093 1.50 -SI7 H24 C7 H25 107.572 1.94 -SI7 C7 C6 C5 114.367 3.00 -SI7 C7 C6 H26 108.645 1.50 -SI7 C7 C6 H27 108.645 1.50 -SI7 C5 C6 H26 108.636 1.50 -SI7 C5 C6 H27 108.636 1.50 -SI7 H26 C6 H27 107.591 1.50 -SI7 C6 C5 C4 115.638 3.00 -SI7 C6 C5 S1 112.468 3.00 -SI7 C6 C5 H28 107.958 1.50 -SI7 C4 C5 S1 104.439 3.00 -SI7 C4 C5 H28 108.008 1.50 -SI7 S1 C5 H28 107.905 1.50 -SI7 C5 C4 N2 114.000 3.00 -SI7 C5 C4 C2 108.461 1.50 -SI7 C5 C4 H29 110.742 1.50 -SI7 N2 C4 C2 102.833 1.50 -SI7 N2 C4 H29 110.185 1.50 -SI7 C2 C4 H29 110.728 1.50 -SI7 C4 N2 C1 113.758 1.58 -SI7 C4 N2 H30 124.258 3.00 -SI7 C1 N2 H30 121.984 3.00 -SI7 C5 S1 C3 89.912 3.00 -SI7 S1 C3 C2 106.405 3.00 -SI7 S1 C3 H31 110.460 1.50 -SI7 S1 C3 H32 110.460 1.50 -SI7 C2 C3 H31 110.391 1.50 -SI7 C2 C3 H32 110.391 1.50 -SI7 H31 C3 H32 108.555 1.50 -SI7 C4 C2 C3 108.476 3.00 -SI7 C4 C2 N1 102.833 1.50 -SI7 C4 C2 H33 110.728 1.50 -SI7 C3 C2 N1 114.000 3.00 -SI7 C3 C2 H33 110.608 1.50 -SI7 N1 C2 H33 110.185 1.50 -SI7 C1 N1 C2 113.758 1.58 -SI7 C1 N1 H34 121.984 3.00 -SI7 C2 N1 H34 124.258 3.00 -SI7 N2 C1 O1 125.896 1.55 -SI7 N2 C1 N1 108.208 1.50 -SI7 O1 C1 N1 125.896 1.55 -SI7 N6 CU1 N4 115.518 14.693 -SI7 N6 CU1 O3 99.477 10.448 -SI7 N6 CU1 N5 115.518 14.693 -SI7 N4 CU1 O3 99.477 10.448 -SI7 N4 CU1 N5 115.518 14.693 -SI7 O3 CU1 N5 99.477 10.448 +SI7 CU1 N5 C16 121.0210 5.0 +SI7 CU1 N5 C15 121.0210 5.0 +SI7 CU1 N6 C23 121.0210 5.0 +SI7 CU1 N6 C22 121.0210 5.0 +SI7 CU1 N4 C13 109.47 5.0 +SI7 CU1 N4 C12 109.47 5.0 +SI7 CU1 N4 C20 109.47 5.0 +SI7 C23 N6 C22 117.958 1.50 +SI7 C24 C23 N6 123.607 1.50 +SI7 C24 C23 H1 118.470 1.50 +SI7 N6 C23 H1 117.931 1.50 +SI7 C23 C24 C25 118.416 1.50 +SI7 C23 C24 H2 120.724 1.50 +SI7 C25 C24 H2 120.859 1.50 +SI7 C24 C25 C26 119.034 1.50 +SI7 C24 C25 H3 120.498 1.50 +SI7 C26 C25 H3 120.467 1.50 +SI7 C25 C26 C22 119.320 1.50 +SI7 C25 C26 H4 120.564 1.50 +SI7 C22 C26 H4 120.117 1.50 +SI7 N6 C22 C26 121.656 1.50 +SI7 N6 C22 C21 116.715 1.50 +SI7 C26 C22 C21 121.629 1.89 +SI7 C22 C21 C20 111.100 1.50 +SI7 C22 C21 H5 109.126 1.50 +SI7 C22 C21 H6 109.126 1.50 +SI7 C20 C21 H5 109.564 1.50 +SI7 C20 C21 H6 109.564 1.50 +SI7 H5 C21 H6 107.895 1.50 +SI7 N4 C20 C21 114.325 3.00 +SI7 N4 C20 H7 108.350 1.50 +SI7 N4 C20 H8 108.350 1.50 +SI7 C21 C20 H7 108.636 1.50 +SI7 C21 C20 H8 108.636 1.50 +SI7 H7 C20 H8 107.729 1.50 +SI7 C13 N4 C12 112.624 3.00 +SI7 C13 N4 C20 112.624 3.00 +SI7 C12 N4 C20 112.624 3.00 +SI7 C16 N5 C15 117.958 1.50 +SI7 C17 C16 N5 123.607 1.50 +SI7 C17 C16 H9 118.470 1.50 +SI7 N5 C16 H9 117.931 1.50 +SI7 C18 C17 C16 118.416 1.50 +SI7 C18 C17 H10 120.859 1.50 +SI7 C16 C17 H10 120.724 1.50 +SI7 C17 C18 C19 119.034 1.50 +SI7 C17 C18 H11 120.498 1.50 +SI7 C19 C18 H11 120.467 1.50 +SI7 C18 C19 C15 119.320 1.50 +SI7 C18 C19 H12 120.564 1.50 +SI7 C15 C19 H12 120.117 1.50 +SI7 C19 C15 N5 121.656 1.50 +SI7 C19 C15 C14 121.629 1.89 +SI7 N5 C15 C14 116.715 1.50 +SI7 C15 C14 C13 111.100 1.50 +SI7 C15 C14 H13 109.126 1.50 +SI7 C15 C14 H36 109.126 1.50 +SI7 C13 C14 H13 109.564 1.50 +SI7 C13 C14 H36 109.564 1.50 +SI7 H13 C14 H36 107.895 1.50 +SI7 C14 C13 N4 114.325 3.00 +SI7 C14 C13 H14 108.636 1.50 +SI7 C14 C13 H37 108.636 1.50 +SI7 N4 C13 H14 108.350 1.50 +SI7 N4 C13 H37 108.350 1.50 +SI7 H14 C13 H37 107.729 1.50 +SI7 N4 C12 C11 112.766 3.00 +SI7 N4 C12 H15 109.141 1.50 +SI7 N4 C12 H16 109.141 1.50 +SI7 C11 C12 H15 108.988 1.50 +SI7 C11 C12 H16 108.988 1.50 +SI7 H15 C12 H16 107.919 1.50 +SI7 C12 C11 N3 110.875 3.00 +SI7 C12 C11 H17 109.465 1.50 +SI7 C12 C11 H18 109.465 1.50 +SI7 N3 C11 H17 109.159 1.50 +SI7 N3 C11 H18 109.159 1.50 +SI7 H17 C11 H18 107.969 1.50 +SI7 C11 N3 C10 123.124 2.41 +SI7 C11 N3 H19 118.948 2.54 +SI7 C10 N3 H19 117.928 3.00 +SI7 O2 C10 N3 121.672 1.50 +SI7 O2 C10 C9 121.605 1.50 +SI7 N3 C10 C9 116.724 2.00 +SI7 C10 C9 C8 112.779 1.69 +SI7 C10 C9 H20 108.933 1.50 +SI7 C10 C9 H21 108.933 1.50 +SI7 C8 C9 H20 108.951 1.50 +SI7 C8 C9 H21 108.951 1.50 +SI7 H20 C9 H21 107.827 1.56 +SI7 C9 C8 C7 113.986 3.00 +SI7 C9 C8 H22 108.843 1.50 +SI7 C9 C8 H23 108.843 1.50 +SI7 C7 C8 H22 108.606 1.80 +SI7 C7 C8 H23 108.606 1.80 +SI7 H22 C8 H23 107.566 1.82 +SI7 C8 C7 C6 112.579 3.00 +SI7 C8 C7 H24 108.661 1.50 +SI7 C8 C7 H25 108.661 1.50 +SI7 C6 C7 H24 109.093 1.50 +SI7 C6 C7 H25 109.093 1.50 +SI7 H24 C7 H25 107.572 1.94 +SI7 C7 C6 C5 114.367 3.00 +SI7 C7 C6 H26 108.645 1.50 +SI7 C7 C6 H27 108.645 1.50 +SI7 C5 C6 H26 108.636 1.50 +SI7 C5 C6 H27 108.636 1.50 +SI7 H26 C6 H27 107.591 1.50 +SI7 C6 C5 C4 115.638 3.00 +SI7 C6 C5 S1 112.468 3.00 +SI7 C6 C5 H28 107.958 1.50 +SI7 C4 C5 S1 104.439 3.00 +SI7 C4 C5 H28 108.008 1.50 +SI7 S1 C5 H28 107.905 1.50 +SI7 C5 C4 N2 114.000 3.00 +SI7 C5 C4 C2 108.461 1.50 +SI7 C5 C4 H29 110.742 1.50 +SI7 N2 C4 C2 102.833 1.50 +SI7 N2 C4 H29 110.185 1.50 +SI7 C2 C4 H29 110.728 1.50 +SI7 C4 N2 C1 113.758 1.58 +SI7 C4 N2 H30 124.258 3.00 +SI7 C1 N2 H30 121.984 3.00 +SI7 C5 S1 C3 89.912 3.00 +SI7 S1 C3 C2 106.405 3.00 +SI7 S1 C3 H31 110.460 1.50 +SI7 S1 C3 H32 110.460 1.50 +SI7 C2 C3 H31 110.391 1.50 +SI7 C2 C3 H32 110.391 1.50 +SI7 H31 C3 H32 108.555 1.50 +SI7 C4 C2 C3 108.476 3.00 +SI7 C4 C2 N1 102.833 1.50 +SI7 C4 C2 H33 110.728 1.50 +SI7 C3 C2 N1 114.000 3.00 +SI7 C3 C2 H33 110.608 1.50 +SI7 N1 C2 H33 110.185 1.50 +SI7 C1 N1 C2 113.758 1.58 +SI7 C1 N1 H34 121.984 3.00 +SI7 C2 N1 H34 124.258 3.00 +SI7 N2 C1 O1 125.896 1.55 +SI7 N2 C1 N1 108.208 1.50 +SI7 O1 C1 N1 125.896 1.55 +SI7 N6 CU1 N4 115.52 14.69 +SI7 N6 CU1 O3 99.48 10.45 +SI7 N6 CU1 N5 115.52 14.69 +SI7 N4 CU1 O3 99.48 10.45 +SI7 N4 CU1 N5 115.52 14.69 +SI7 O3 CU1 N5 99.48 10.45 loop_ _chem_comp_tor.comp_id @@ -420,53 +426,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SI7 const_27 C24 C23 N6 C22 0.000 0.0 1 -SI7 const_47 C26 C22 N6 C23 0.000 0.0 1 -SI7 const_sp2_sp2_3 N5 C16 C17 C18 0.000 0.0 1 -SI7 const_sp2_sp2_6 H9 C16 C17 H10 0.000 0.0 1 -SI7 const_sp2_sp2_7 C16 C17 C18 C19 0.000 0.0 1 -SI7 const_10 H10 C17 C18 H11 0.000 0.0 1 -SI7 const_11 C17 C18 C19 C15 0.000 0.0 1 -SI7 const_14 H11 C18 C19 H12 0.000 0.0 1 -SI7 const_15 N5 C15 C19 C18 0.000 0.0 1 -SI7 const_18 C14 C15 C19 H12 0.000 0.0 1 -SI7 sp2_sp3_14 C19 C15 C14 C13 -90.000 20.0 6 -SI7 sp3_sp3_31 N4 C13 C14 C15 180.000 10.0 3 -SI7 sp3_sp3_58 N3 C11 C12 N4 180.000 10.0 3 -SI7 sp2_sp3_26 C10 N3 C11 C12 120.000 20.0 6 -SI7 sp2_sp2_49 C9 C10 N3 C11 180.000 5.0 2 -SI7 sp2_sp2_52 O2 C10 N3 H19 180.000 5.0 2 -SI7 const_29 N6 C23 C24 C25 0.000 0.0 1 -SI7 const_32 H1 C23 C24 H2 0.000 0.0 1 -SI7 sp2_sp3_32 O2 C10 C9 C8 120.000 20.0 6 -SI7 sp3_sp3_76 C7 C8 C9 C10 180.000 10.0 3 -SI7 sp3_sp3_85 C6 C7 C8 C9 180.000 10.0 3 -SI7 sp3_sp3_94 C5 C6 C7 C8 180.000 10.0 3 -SI7 sp3_sp3_103 C4 C5 C6 C7 180.000 10.0 3 -SI7 sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 -SI7 sp3_sp3_113 C6 C5 S1 C3 60.000 10.0 3 -SI7 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 -SI7 sp3_sp3_10 C3 C2 C4 C5 -60.000 10.0 3 -SI7 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 -SI7 sp2_sp2_22 O1 C1 N2 H30 0.000 5.0 1 -SI7 sp3_sp3_28 C2 C3 S1 C5 -60.000 10.0 3 -SI7 const_33 C23 C24 C25 C26 0.000 0.0 1 -SI7 const_36 H2 C24 C25 H3 0.000 0.0 1 -SI7 sp3_sp3_19 C4 C2 C3 S1 60.000 10.0 3 -SI7 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 -SI7 sp2_sp2_23 N2 C1 N1 C2 0.000 5.0 1 -SI7 sp2_sp2_26 O1 C1 N1 H34 0.000 5.0 1 -SI7 const_37 C24 C25 C26 C22 0.000 0.0 1 -SI7 const_40 H3 C25 C26 H4 0.000 0.0 1 -SI7 const_41 N6 C22 C26 C25 0.000 0.0 1 -SI7 const_44 C21 C22 C26 H4 0.000 0.0 1 -SI7 sp2_sp3_20 N6 C22 C21 C20 -90.000 20.0 6 -SI7 sp3_sp3_67 N4 C20 C21 C22 180.000 10.0 3 -SI7 sp3_sp3_52 C21 C20 N4 C13 180.000 10.0 3 -SI7 sp3_sp3_40 C14 C13 N4 C12 180.000 10.0 3 -SI7 sp3_sp3_47 C11 C12 N4 C13 -60.000 10.0 3 -SI7 const_sp2_sp2_1 C17 C16 N5 C15 0.000 0.0 1 -SI7 const_45 C19 C15 N5 C16 0.000 0.0 1 +SI7 const_0 C24 C23 N6 C22 0.000 0.0 1 +SI7 const_1 C21 C22 N6 C23 180.000 0.0 1 +SI7 const_2 N5 C16 C17 C18 0.000 0.0 1 +SI7 const_3 C16 C17 C18 C19 0.000 0.0 1 +SI7 const_4 C17 C18 C19 C15 0.000 0.0 1 +SI7 const_5 C14 C15 C19 C18 180.000 0.0 1 +SI7 sp2_sp3_1 C19 C15 C14 C13 -90.000 20.0 6 +SI7 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +SI7 sp3_sp3_2 N3 C11 C12 N4 180.000 10.0 3 +SI7 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +SI7 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +SI7 const_6 N6 C23 C24 C25 0.000 0.0 1 +SI7 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +SI7 sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +SI7 sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +SI7 sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +SI7 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +SI7 sp3_sp3_7 N2 C4 C5 C6 60.000 10.0 3 +SI7 sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +SI7 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +SI7 sp3_sp3_9 C3 C2 C4 C5 -60.000 10.0 3 +SI7 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +SI7 sp3_sp3_10 C2 C3 S1 C5 -60.000 10.0 3 +SI7 const_7 C23 C24 C25 C26 0.000 0.0 1 +SI7 sp3_sp3_11 C4 C2 C3 S1 60.000 10.0 3 +SI7 sp2_sp3_5 C1 N1 C2 C4 0.000 20.0 6 +SI7 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +SI7 const_8 C24 C25 C26 C22 0.000 0.0 1 +SI7 const_9 C21 C22 C26 C25 180.000 0.0 1 +SI7 sp2_sp3_6 N6 C22 C21 C20 -90.000 20.0 6 +SI7 sp3_sp3_12 N4 C20 C21 C22 180.000 10.0 3 +SI7 sp3_sp3_13 C21 C20 N4 C13 180.000 10.0 3 +SI7 sp3_sp3_14 C14 C13 N4 C12 180.000 10.0 3 +SI7 sp3_sp3_15 C11 C12 N4 C13 -60.000 10.0 3 +SI7 const_10 C17 C16 N5 C15 0.000 0.0 1 +SI7 const_11 C14 C15 N5 C16 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -476,16 +471,24 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SI7 chir_1 C5 S1 C4 C6 positive -SI7 chir_2 C4 N2 C5 C2 positive -SI7 chir_3 C2 N1 C3 C4 negative -SI7 chir_4 N4 C12 C13 C20 both +SI7 chir_1 N4 C12 C13 C20 both +SI7 chir_2 C5 S1 C4 C6 positive +SI7 chir_3 C4 N2 C5 C2 positive +SI7 chir_4 C2 N1 C3 C4 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SI7 plan-8 CU1 0.060 +SI7 plan-8 N5 0.060 +SI7 plan-8 C16 0.060 +SI7 plan-8 C15 0.060 +SI7 plan-9 CU1 0.060 +SI7 plan-9 N6 0.060 +SI7 plan-9 C23 0.060 +SI7 plan-9 C22 0.060 SI7 plan-1 C21 0.020 SI7 plan-1 C22 0.020 SI7 plan-1 C23 0.020 @@ -562,14 +565,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SI7 acedrg 290 "dictionary generator" -SI7 acedrg_database 12 "data source" -SI7 rdkit 2019.09.1 "Chemoinformatics tool" -SI7 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SI7 servalcat 0.4.62 'optimization tool' +SI7 acedrg 311 'dictionary generator' +SI7 'acedrg_database' 12 'data source' +SI7 rdkit 2019.09.1 'Chemoinformatics tool' +SI7 servalcat 0.4.93 'optimization tool' +SI7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SI8.cif b/s/SI8.cif index 55330e24b2..aa31b7a77a 100644 --- a/s/SI8.cif +++ b/s/SI8.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SI8 SI8 . NON-POLYMER 74 37 . data_comp_SI8 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,81 +20,81 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SI8 CU1 CU1 CU CU 1.00 24.401 25.555 -17.739 -SI8 N6 N6 N NRD6 0 24.713 27.075 -18.995 -SI8 C23 C23 C CR16 0 25.025 26.434 -20.132 -SI8 C24 C24 C CR16 0 24.124 26.186 -21.135 -SI8 C25 C25 C CR16 0 22.828 26.610 -20.970 -SI8 C26 C26 C CR16 0 22.478 27.271 -19.809 -SI8 C22 C22 C CR6 0 23.439 27.480 -18.820 -SI8 C21 C21 C CH2 0 23.094 28.217 -17.548 -SI8 C20 C20 C CH2 0 23.894 27.756 -16.323 -SI8 N4 N4 N N30 0 23.908 26.308 -15.915 -SI8 N5 N5 N NRD6 0 25.932 24.265 -17.743 -SI8 C16 C16 C CR16 0 25.851 23.099 -18.402 -SI8 C17 C17 C CR16 0 26.110 21.880 -17.828 -SI8 C18 C18 C CR16 0 26.483 21.844 -16.507 -SI8 C19 C19 C CR16 0 26.582 23.028 -15.803 -SI8 C15 C15 C CR6 0 26.299 24.233 -16.448 -SI8 C14 C14 C CH2 0 26.391 25.557 -15.738 -SI8 C13 C13 C CH2 0 25.074 25.920 -15.048 -SI8 C12 C12 C CH2 0 22.596 25.666 -15.548 -SI8 C11 C11 C CH2 0 21.888 26.129 -14.273 -SI8 N3 N3 N NH1 0 20.674 25.357 -13.990 -SI8 C10 C10 C C 0 19.453 25.600 -14.504 -SI8 O2 O2 O O 0 19.282 26.416 -15.424 -SI8 C9 C9 C CH2 0 18.270 24.873 -13.900 -SI8 C8 C8 C CH2 0 17.410 25.761 -13.003 -SI8 C7 C7 C CH2 0 17.990 26.115 -11.625 -SI8 C6 C6 C CH2 0 17.095 27.018 -10.767 -SI8 C5 C5 C CH1 0 17.673 27.494 -9.431 -SI8 C4 C4 C CH1 0 16.916 28.628 -8.653 -SI8 N2 N2 N NH1 0 15.485 28.464 -8.509 -SI8 S1 S1 S S2 0 17.768 26.167 -8.190 -SI8 C3 C3 C CH2 0 18.244 27.354 -6.940 -SI8 C2 C2 C CH1 0 17.395 28.603 -7.177 -SI8 N1 N1 N NH1 0 16.150 28.594 -6.441 -SI8 C1 C1 C CR5 0 15.067 28.474 -7.230 -SI8 O1 O1 O O 0 13.890 28.394 -6.846 -SI8 O3 O3 O OC -1 22.692 24.309 -18.370 -SI8 O4 O4 O OH1 0 22.848 23.618 -19.533 -SI8 H1 H1 H H 0 25.915 26.143 -20.244 -SI8 H2 H2 H H 0 24.388 25.731 -21.918 -SI8 H3 H3 H H 0 22.185 26.452 -21.643 -SI8 H4 H4 H H 0 21.604 27.565 -19.679 -SI8 H5 H5 H H 0 22.138 28.105 -17.366 -SI8 H6 H6 H H 0 23.253 29.172 -17.690 -SI8 H7 H7 H H 0 23.569 28.271 -15.554 -SI8 H8 H8 H H 0 24.824 28.036 -16.468 -SI8 H9 H9 H H 0 25.592 23.122 -19.309 -SI8 H10 H10 H H 0 26.036 21.085 -18.330 -SI8 H11 H11 H H 0 26.670 21.020 -16.085 -SI8 H12 H12 H H 0 26.833 23.026 -14.907 -SI8 H13 H13 H H 0 26.623 26.253 -16.386 -SI8 H14 H14 H H 0 27.109 25.517 -15.072 -SI8 H15 H15 H H 0 24.811 25.150 -14.498 -SI8 H16 H16 H H 0 25.254 26.660 -14.428 -SI8 H17 H17 H H 0 22.738 24.697 -15.474 -SI8 H18 H18 H H 0 21.971 25.796 -16.292 -SI8 H19 H19 H H 0 21.649 27.075 -14.358 -SI8 H20 H20 H H 0 22.497 26.044 -13.512 -SI8 H21 H21 H H 0 20.764 24.712 -13.404 -SI8 H22 H22 H H 0 18.589 24.103 -13.381 -SI8 H23 H23 H H 0 17.711 24.527 -14.628 -SI8 H24 H24 H H 0 16.545 25.316 -12.866 -SI8 H25 H25 H H 0 17.228 26.599 -13.483 -SI8 H26 H26 H H 0 18.858 26.558 -11.758 -SI8 H27 H27 H H 0 18.161 25.281 -11.136 -SI8 H28 H28 H H 0 16.261 26.537 -10.583 -SI8 H29 H29 H H 0 16.860 27.810 -11.298 -SI8 H30 H30 H H 0 18.605 27.817 -9.603 -SI8 H31 H31 H H 0 17.110 29.507 -9.059 -SI8 H32 H32 H H 0 14.928 28.387 -9.164 -SI8 H33 H33 H H 0 19.207 27.571 -7.018 -SI8 H34 H34 H H 0 18.077 26.989 -6.035 -SI8 H35 H35 H H 0 17.910 29.418 -6.963 -SI8 H36 H36 H H 0 16.090 28.645 -5.582 -SI8 H37 H37 H H 0 22.071 23.386 -19.843 +SI8 CU1 CU1 CU CU 1.00 24.225 25.112 -17.356 +SI8 N6 N6 N NRD6 1 22.999 26.207 -18.536 +SI8 C23 C23 C CR16 0 23.069 25.952 -19.852 +SI8 C24 C24 C CR16 0 22.259 26.543 -20.790 +SI8 C25 C25 C CR16 0 21.326 27.456 -20.366 +SI8 C26 C26 C CR16 0 21.233 27.745 -19.020 +SI8 C22 C22 C CR6 0 22.091 27.116 -18.118 +SI8 C21 C21 C CH2 0 21.981 27.421 -16.644 +SI8 C20 C20 C CH2 0 23.246 27.111 -15.833 +SI8 N4 N4 N N30 1 23.691 25.704 -15.516 +SI8 N5 N5 N NRD6 1 26.104 24.370 -17.217 +SI8 C16 C16 C CR16 0 26.540 23.320 -17.930 +SI8 C17 C17 C CR16 0 27.644 22.576 -17.589 +SI8 C18 C18 C CR16 0 28.353 22.930 -16.467 +SI8 C19 C19 C CR16 0 27.933 24.013 -15.720 +SI8 C15 C15 C CR6 0 26.800 24.722 -16.119 +SI8 C14 C14 C CH2 0 26.294 25.913 -15.351 +SI8 C13 C13 C CH2 0 24.944 25.637 -14.680 +SI8 C12 C12 C CH2 0 22.665 24.663 -15.149 +SI8 C11 C11 C CH2 0 21.933 24.830 -13.816 +SI8 N3 N3 N NH1 0 20.648 24.122 -13.750 +SI8 C10 C10 C C 0 19.479 24.565 -14.251 +SI8 O2 O2 O O 0 19.429 25.494 -15.070 +SI8 C9 C9 C CH2 0 18.201 23.968 -13.698 +SI8 C8 C8 C CH2 0 17.319 24.991 -12.973 +SI8 C7 C7 C CH2 0 17.852 25.552 -11.639 +SI8 C6 C6 C CH2 0 17.208 26.867 -11.180 +SI8 C5 C5 C CH1 0 17.874 27.576 -9.995 +SI8 C4 C4 C CH1 0 17.387 29.023 -9.624 +SI8 N2 N2 N NH1 0 15.955 29.235 -9.615 +SI8 S1 S1 S S2 0 17.679 26.664 -8.432 +SI8 C3 C3 C CH2 0 18.392 28.038 -7.539 +SI8 C2 C2 C CH1 0 17.768 29.296 -8.144 +SI8 N1 N1 N NH1 0 16.496 29.640 -7.546 +SI8 C1 C1 C CR5 0 15.466 29.579 -8.409 +SI8 O1 O1 O O 0 14.277 29.810 -8.143 +SI8 O3 O3 O OC -1 23.462 23.125 -17.784 +SI8 O4 O4 O OH1 0 22.172 23.198 -18.216 +SI8 H1 H1 H H 0 23.708 25.324 -20.145 +SI8 H2 H2 H H 0 22.344 26.328 -21.704 +SI8 H3 H3 H H 0 20.756 27.881 -20.987 +SI8 H4 H4 H H 0 20.607 28.362 -18.713 +SI8 H5 H5 H H 0 21.227 26.921 -16.278 +SI8 H6 H6 H H 0 21.772 28.372 -16.539 +SI8 H7 H7 H H 0 23.148 27.578 -14.974 +SI8 H8 H8 H H 0 23.989 27.549 -16.301 +SI8 H9 H9 H H 0 26.052 23.074 -18.698 +SI8 H10 H10 H H 0 27.910 21.841 -18.116 +SI8 H11 H11 H H 0 29.118 22.439 -16.210 +SI8 H12 H12 H H 0 28.399 24.270 -14.956 +SI8 H13 H13 H H 0 26.208 26.671 -15.964 +SI8 H14 H14 H H 0 26.950 26.160 -14.667 +SI8 H15 H15 H H 0 25.000 24.743 -14.276 +SI8 H16 H16 H H 0 24.845 26.272 -13.937 +SI8 H17 H17 H H 0 23.102 23.784 -15.143 +SI8 H18 H18 H H 0 21.990 24.629 -15.859 +SI8 H19 H19 H H 0 21.773 25.779 -13.649 +SI8 H20 H20 H H 0 22.508 24.499 -13.096 +SI8 H21 H21 H H 0 20.667 23.333 -13.367 +SI8 H22 H22 H H 0 18.421 23.241 -13.077 +SI8 H23 H23 H H 0 17.689 23.580 -14.439 +SI8 H24 H24 H H 0 16.446 24.576 -12.797 +SI8 H25 H25 H H 0 17.159 25.743 -13.585 +SI8 H26 H26 H H 0 18.823 25.687 -11.719 +SI8 H27 H27 H H 0 17.713 24.874 -10.943 +SI8 H28 H28 H H 0 16.275 26.684 -10.941 +SI8 H29 H29 H H 0 17.197 27.487 -11.940 +SI8 H30 H30 H H 0 18.854 27.633 -10.193 +SI8 H31 H31 H H 0 17.816 29.687 -10.214 +SI8 H32 H32 H H 0 15.443 29.168 -10.307 +SI8 H33 H33 H H 0 19.376 28.052 -7.647 +SI8 H34 H34 H H 0 18.179 27.974 -6.575 +SI8 H35 H35 H H 0 18.391 30.058 -8.079 +SI8 H36 H36 H H 0 16.390 29.863 -6.719 +SI8 H37 H37 H H 0 21.640 22.892 -17.601 loop_ _chem_comp_acedrg.comp_id @@ -186,10 +185,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SI8 N6 CU1 SING n 1.99 0.05 1.99 0.05 -SI8 O3 CU1 SING n 2.2 0.02 2.2 0.02 -SI8 CU1 N5 SING n 1.99 0.05 1.99 0.05 -SI8 CU1 N4 SING n 1.99 0.05 1.99 0.05 +SI8 N6 CU1 SINGLE n 2.01 0.07 2.01 0.07 +SI8 O3 CU1 SINGLE n 2.04 0.21 2.04 0.21 +SI8 CU1 N5 SINGLE n 2.01 0.07 2.01 0.07 +SI8 CU1 N4 SINGLE n 2.01 0.07 2.01 0.07 SI8 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 SI8 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 SI8 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 @@ -274,149 +273,156 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SI8 CU1 O3 O4 109.47 5.0 -SI8 C23 N6 C22 117.958 1.50 -SI8 C24 C23 N6 123.607 1.50 -SI8 C24 C23 H1 118.470 1.50 -SI8 N6 C23 H1 117.931 1.50 -SI8 C25 C24 C23 118.416 1.50 -SI8 C25 C24 H2 120.859 1.50 -SI8 C23 C24 H2 120.724 1.50 -SI8 C24 C25 C26 119.034 1.50 -SI8 C24 C25 H3 120.498 1.50 -SI8 C26 C25 H3 120.467 1.50 -SI8 C25 C26 C22 119.320 1.50 -SI8 C25 C26 H4 120.564 1.50 -SI8 C22 C26 H4 120.117 1.50 -SI8 C26 C22 N6 121.656 1.50 -SI8 C26 C22 C21 121.629 1.89 -SI8 N6 C22 C21 116.715 1.50 -SI8 C22 C21 C20 111.100 1.50 -SI8 C22 C21 H5 109.126 1.50 -SI8 C22 C21 H6 109.126 1.50 -SI8 C20 C21 H5 109.564 1.50 -SI8 C20 C21 H6 109.564 1.50 -SI8 H5 C21 H6 107.895 1.50 -SI8 C21 C20 N4 114.325 3.00 -SI8 C21 C20 H7 108.636 1.50 -SI8 C21 C20 H8 108.636 1.50 -SI8 N4 C20 H7 108.350 1.50 -SI8 N4 C20 H8 108.350 1.50 -SI8 H7 C20 H8 107.729 1.50 -SI8 C20 N4 C12 112.624 3.00 -SI8 C20 N4 C13 112.624 3.00 -SI8 C12 N4 C13 112.624 3.00 -SI8 C16 N5 C15 117.958 1.50 -SI8 C17 C16 N5 123.607 1.50 -SI8 C17 C16 H9 118.470 1.50 -SI8 N5 C16 H9 117.931 1.50 -SI8 C16 C17 C18 118.416 1.50 -SI8 C16 C17 H10 120.724 1.50 -SI8 C18 C17 H10 120.859 1.50 -SI8 C17 C18 C19 119.034 1.50 -SI8 C17 C18 H11 120.498 1.50 -SI8 C19 C18 H11 120.467 1.50 -SI8 C18 C19 C15 119.320 1.50 -SI8 C18 C19 H12 120.564 1.50 -SI8 C15 C19 H12 120.117 1.50 -SI8 N5 C15 C19 121.656 1.50 -SI8 N5 C15 C14 116.715 1.50 -SI8 C19 C15 C14 121.629 1.89 -SI8 C15 C14 C13 111.100 1.50 -SI8 C15 C14 H13 109.126 1.50 -SI8 C15 C14 H14 109.126 1.50 -SI8 C13 C14 H13 109.564 1.50 -SI8 C13 C14 H14 109.564 1.50 -SI8 H13 C14 H14 107.895 1.50 -SI8 N4 C13 C14 114.325 3.00 -SI8 N4 C13 H15 108.350 1.50 -SI8 N4 C13 H16 108.350 1.50 -SI8 C14 C13 H15 108.636 1.50 -SI8 C14 C13 H16 108.636 1.50 -SI8 H15 C13 H16 107.729 1.50 -SI8 N4 C12 C11 112.766 3.00 -SI8 N4 C12 H17 109.141 1.50 -SI8 N4 C12 H18 109.141 1.50 -SI8 C11 C12 H17 108.988 1.50 -SI8 C11 C12 H18 108.988 1.50 -SI8 H17 C12 H18 107.919 1.50 -SI8 C12 C11 N3 110.875 3.00 -SI8 C12 C11 H19 109.465 1.50 -SI8 C12 C11 H20 109.465 1.50 -SI8 N3 C11 H19 109.159 1.50 -SI8 N3 C11 H20 109.159 1.50 -SI8 H19 C11 H20 107.969 1.50 -SI8 C10 N3 C11 123.124 2.41 -SI8 C10 N3 H21 117.928 3.00 -SI8 C11 N3 H21 118.948 2.54 -SI8 O2 C10 N3 121.672 1.50 -SI8 O2 C10 C9 121.605 1.50 -SI8 N3 C10 C9 116.724 2.00 -SI8 C10 C9 C8 112.779 1.69 -SI8 C10 C9 H22 108.933 1.50 -SI8 C10 C9 H23 108.933 1.50 -SI8 C8 C9 H22 108.951 1.50 -SI8 C8 C9 H23 108.951 1.50 -SI8 H22 C9 H23 107.827 1.56 -SI8 C9 C8 C7 113.986 3.00 -SI8 C9 C8 H24 108.843 1.50 -SI8 C9 C8 H25 108.843 1.50 -SI8 C7 C8 H24 108.606 1.80 -SI8 C7 C8 H25 108.606 1.80 -SI8 H24 C8 H25 107.566 1.82 -SI8 C8 C7 C6 112.579 3.00 -SI8 C8 C7 H26 108.661 1.50 -SI8 C8 C7 H27 108.661 1.50 -SI8 C6 C7 H26 109.093 1.50 -SI8 C6 C7 H27 109.093 1.50 -SI8 H26 C7 H27 107.572 1.94 -SI8 C7 C6 C5 114.367 3.00 -SI8 C7 C6 H28 108.645 1.50 -SI8 C7 C6 H29 108.645 1.50 -SI8 C5 C6 H28 108.636 1.50 -SI8 C5 C6 H29 108.636 1.50 -SI8 H28 C6 H29 107.591 1.50 -SI8 C6 C5 C4 115.638 3.00 -SI8 C6 C5 S1 112.468 3.00 -SI8 C6 C5 H30 107.958 1.50 -SI8 C4 C5 S1 104.439 3.00 -SI8 C4 C5 H30 108.008 1.50 -SI8 S1 C5 H30 107.905 1.50 -SI8 C5 C4 N2 114.000 3.00 -SI8 C5 C4 C2 108.461 1.50 -SI8 C5 C4 H31 110.742 1.50 -SI8 N2 C4 C2 102.833 1.50 -SI8 N2 C4 H31 110.185 1.50 -SI8 C2 C4 H31 110.728 1.50 -SI8 C4 N2 C1 113.758 1.58 -SI8 C4 N2 H32 124.258 3.00 -SI8 C1 N2 H32 121.984 3.00 -SI8 C5 S1 C3 89.912 3.00 -SI8 S1 C3 C2 106.405 3.00 -SI8 S1 C3 H33 110.460 1.50 -SI8 S1 C3 H34 110.460 1.50 -SI8 C2 C3 H33 110.391 1.50 -SI8 C2 C3 H34 110.391 1.50 -SI8 H33 C3 H34 108.555 1.50 -SI8 C4 C2 C3 108.476 3.00 -SI8 C4 C2 N1 102.833 1.50 -SI8 C4 C2 H35 110.728 1.50 -SI8 C3 C2 N1 114.000 3.00 -SI8 C3 C2 H35 110.608 1.50 -SI8 N1 C2 H35 110.185 1.50 -SI8 C1 N1 C2 113.758 1.58 -SI8 C1 N1 H36 121.984 3.00 -SI8 C2 N1 H36 124.258 3.00 -SI8 N2 C1 O1 125.896 1.55 -SI8 N2 C1 N1 108.208 1.50 -SI8 O1 C1 N1 125.896 1.55 -SI8 O3 O4 H37 109.712 3.00 -SI8 N4 CU1 N5 119.312 12.281 -SI8 N4 CU1 O3 93.453 7.082 -SI8 N4 CU1 N6 119.312 12.281 -SI8 N5 CU1 O3 93.453 7.082 -SI8 N5 CU1 N6 119.312 12.281 -SI8 O3 CU1 N6 93.453 7.082 +SI8 CU1 N6 C23 121.0210 5.0 +SI8 CU1 N6 C22 121.0210 5.0 +SI8 CU1 O3 O4 109.47 5.0 +SI8 CU1 N5 C16 121.0210 5.0 +SI8 CU1 N5 C15 121.0210 5.0 +SI8 CU1 N4 C20 109.47 5.0 +SI8 CU1 N4 C12 109.47 5.0 +SI8 CU1 N4 C13 109.47 5.0 +SI8 C23 N6 C22 117.958 1.50 +SI8 C24 C23 N6 123.607 1.50 +SI8 C24 C23 H1 118.470 1.50 +SI8 N6 C23 H1 117.931 1.50 +SI8 C25 C24 C23 118.416 1.50 +SI8 C25 C24 H2 120.859 1.50 +SI8 C23 C24 H2 120.724 1.50 +SI8 C24 C25 C26 119.034 1.50 +SI8 C24 C25 H3 120.498 1.50 +SI8 C26 C25 H3 120.467 1.50 +SI8 C25 C26 C22 119.320 1.50 +SI8 C25 C26 H4 120.564 1.50 +SI8 C22 C26 H4 120.117 1.50 +SI8 C26 C22 N6 121.656 1.50 +SI8 C26 C22 C21 121.629 1.89 +SI8 N6 C22 C21 116.715 1.50 +SI8 C22 C21 C20 111.100 1.50 +SI8 C22 C21 H5 109.126 1.50 +SI8 C22 C21 H6 109.126 1.50 +SI8 C20 C21 H5 109.564 1.50 +SI8 C20 C21 H6 109.564 1.50 +SI8 H5 C21 H6 107.895 1.50 +SI8 C21 C20 N4 114.325 3.00 +SI8 C21 C20 H7 108.636 1.50 +SI8 C21 C20 H8 108.636 1.50 +SI8 N4 C20 H7 108.350 1.50 +SI8 N4 C20 H8 108.350 1.50 +SI8 H7 C20 H8 107.729 1.50 +SI8 C20 N4 C12 112.624 3.00 +SI8 C20 N4 C13 112.624 3.00 +SI8 C12 N4 C13 112.624 3.00 +SI8 C16 N5 C15 117.958 1.50 +SI8 C17 C16 N5 123.607 1.50 +SI8 C17 C16 H9 118.470 1.50 +SI8 N5 C16 H9 117.931 1.50 +SI8 C16 C17 C18 118.416 1.50 +SI8 C16 C17 H10 120.724 1.50 +SI8 C18 C17 H10 120.859 1.50 +SI8 C17 C18 C19 119.034 1.50 +SI8 C17 C18 H11 120.498 1.50 +SI8 C19 C18 H11 120.467 1.50 +SI8 C18 C19 C15 119.320 1.50 +SI8 C18 C19 H12 120.564 1.50 +SI8 C15 C19 H12 120.117 1.50 +SI8 N5 C15 C19 121.656 1.50 +SI8 N5 C15 C14 116.715 1.50 +SI8 C19 C15 C14 121.629 1.89 +SI8 C15 C14 C13 111.100 1.50 +SI8 C15 C14 H13 109.126 1.50 +SI8 C15 C14 H14 109.126 1.50 +SI8 C13 C14 H13 109.564 1.50 +SI8 C13 C14 H14 109.564 1.50 +SI8 H13 C14 H14 107.895 1.50 +SI8 N4 C13 C14 114.325 3.00 +SI8 N4 C13 H15 108.350 1.50 +SI8 N4 C13 H16 108.350 1.50 +SI8 C14 C13 H15 108.636 1.50 +SI8 C14 C13 H16 108.636 1.50 +SI8 H15 C13 H16 107.729 1.50 +SI8 N4 C12 C11 112.766 3.00 +SI8 N4 C12 H17 109.141 1.50 +SI8 N4 C12 H18 109.141 1.50 +SI8 C11 C12 H17 108.988 1.50 +SI8 C11 C12 H18 108.988 1.50 +SI8 H17 C12 H18 107.919 1.50 +SI8 C12 C11 N3 110.875 3.00 +SI8 C12 C11 H19 109.465 1.50 +SI8 C12 C11 H20 109.465 1.50 +SI8 N3 C11 H19 109.159 1.50 +SI8 N3 C11 H20 109.159 1.50 +SI8 H19 C11 H20 107.969 1.50 +SI8 C10 N3 C11 123.124 2.41 +SI8 C10 N3 H21 117.928 3.00 +SI8 C11 N3 H21 118.948 2.54 +SI8 O2 C10 N3 121.672 1.50 +SI8 O2 C10 C9 121.605 1.50 +SI8 N3 C10 C9 116.724 2.00 +SI8 C10 C9 C8 112.779 1.69 +SI8 C10 C9 H22 108.933 1.50 +SI8 C10 C9 H23 108.933 1.50 +SI8 C8 C9 H22 108.951 1.50 +SI8 C8 C9 H23 108.951 1.50 +SI8 H22 C9 H23 107.827 1.56 +SI8 C9 C8 C7 113.986 3.00 +SI8 C9 C8 H24 108.843 1.50 +SI8 C9 C8 H25 108.843 1.50 +SI8 C7 C8 H24 108.606 1.80 +SI8 C7 C8 H25 108.606 1.80 +SI8 H24 C8 H25 107.566 1.82 +SI8 C8 C7 C6 112.579 3.00 +SI8 C8 C7 H26 108.661 1.50 +SI8 C8 C7 H27 108.661 1.50 +SI8 C6 C7 H26 109.093 1.50 +SI8 C6 C7 H27 109.093 1.50 +SI8 H26 C7 H27 107.572 1.94 +SI8 C7 C6 C5 114.367 3.00 +SI8 C7 C6 H28 108.645 1.50 +SI8 C7 C6 H29 108.645 1.50 +SI8 C5 C6 H28 108.636 1.50 +SI8 C5 C6 H29 108.636 1.50 +SI8 H28 C6 H29 107.591 1.50 +SI8 C6 C5 C4 115.638 3.00 +SI8 C6 C5 S1 112.468 3.00 +SI8 C6 C5 H30 107.958 1.50 +SI8 C4 C5 S1 104.439 3.00 +SI8 C4 C5 H30 108.008 1.50 +SI8 S1 C5 H30 107.905 1.50 +SI8 C5 C4 N2 114.000 3.00 +SI8 C5 C4 C2 108.461 1.50 +SI8 C5 C4 H31 110.742 1.50 +SI8 N2 C4 C2 102.833 1.50 +SI8 N2 C4 H31 110.185 1.50 +SI8 C2 C4 H31 110.728 1.50 +SI8 C4 N2 C1 113.758 1.58 +SI8 C4 N2 H32 124.258 3.00 +SI8 C1 N2 H32 121.984 3.00 +SI8 C5 S1 C3 89.912 3.00 +SI8 S1 C3 C2 106.405 3.00 +SI8 S1 C3 H33 110.460 1.50 +SI8 S1 C3 H34 110.460 1.50 +SI8 C2 C3 H33 110.391 1.50 +SI8 C2 C3 H34 110.391 1.50 +SI8 H33 C3 H34 108.555 1.50 +SI8 C4 C2 C3 108.476 3.00 +SI8 C4 C2 N1 102.833 1.50 +SI8 C4 C2 H35 110.728 1.50 +SI8 C3 C2 N1 114.000 3.00 +SI8 C3 C2 H35 110.608 1.50 +SI8 N1 C2 H35 110.185 1.50 +SI8 C1 N1 C2 113.758 1.58 +SI8 C1 N1 H36 121.984 3.00 +SI8 C2 N1 H36 124.258 3.00 +SI8 N2 C1 O1 125.896 1.55 +SI8 N2 C1 N1 108.208 1.50 +SI8 O1 C1 N1 125.896 1.55 +SI8 O3 O4 H37 109.712 3.00 +SI8 N4 CU1 N5 115.52 14.69 +SI8 N4 CU1 O3 99.48 10.45 +SI8 N4 CU1 N6 115.52 14.69 +SI8 N5 CU1 O3 99.48 10.45 +SI8 N5 CU1 N6 115.52 14.69 +SI8 O3 CU1 N6 99.48 10.45 loop_ _chem_comp_tor.comp_id @@ -428,53 +434,42 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SI8 const_27 C24 C23 N6 C22 0.000 0.0 1 -SI8 const_45 C26 C22 N6 C23 0.000 0.0 1 -SI8 const_sp2_sp2_3 N5 C16 C17 C18 0.000 0.0 1 -SI8 const_sp2_sp2_6 H9 C16 C17 H10 0.000 0.0 1 -SI8 const_sp2_sp2_7 C16 C17 C18 C19 0.000 0.0 1 -SI8 const_10 H10 C17 C18 H11 0.000 0.0 1 -SI8 const_11 C17 C18 C19 C15 0.000 0.0 1 -SI8 const_14 H11 C18 C19 H12 0.000 0.0 1 -SI8 const_15 N5 C15 C19 C18 0.000 0.0 1 -SI8 const_18 C14 C15 C19 H12 0.000 0.0 1 -SI8 sp2_sp3_20 N5 C15 C14 C13 -90.000 20.0 6 -SI8 sp3_sp3_67 N4 C13 C14 C15 180.000 10.0 3 -SI8 sp3_sp3_58 N3 C11 C12 N4 180.000 10.0 3 -SI8 sp2_sp3_32 C10 N3 C11 C12 120.000 20.0 6 -SI8 sp2_sp2_49 C9 C10 N3 C11 180.000 5.0 2 -SI8 sp2_sp2_52 O2 C10 N3 H21 180.000 5.0 2 -SI8 const_29 N6 C23 C24 C25 0.000 0.0 1 -SI8 const_32 H1 C23 C24 H2 0.000 0.0 1 -SI8 sp2_sp3_26 O2 C10 C9 C8 120.000 20.0 6 -SI8 sp3_sp3_76 C7 C8 C9 C10 180.000 10.0 3 -SI8 sp3_sp3_85 C6 C7 C8 C9 180.000 10.0 3 -SI8 sp3_sp3_94 C5 C6 C7 C8 180.000 10.0 3 -SI8 sp3_sp3_103 C4 C5 C6 C7 180.000 10.0 3 -SI8 sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 -SI8 sp3_sp3_113 C6 C5 S1 C3 60.000 10.0 3 -SI8 sp2_sp3_2 C1 N2 C4 C5 120.000 20.0 6 -SI8 sp3_sp3_10 C3 C2 C4 C5 -60.000 10.0 3 -SI8 sp2_sp2_19 N1 C1 N2 C4 0.000 5.0 1 -SI8 sp2_sp2_22 O1 C1 N2 H32 0.000 5.0 1 -SI8 sp3_sp3_28 C2 C3 S1 C5 -60.000 10.0 3 -SI8 const_33 C23 C24 C25 C26 0.000 0.0 1 -SI8 const_36 H2 C24 C25 H3 0.000 0.0 1 -SI8 sp3_sp3_19 C4 C2 C3 S1 60.000 10.0 3 -SI8 sp2_sp3_7 C1 N1 C2 C4 0.000 20.0 6 -SI8 sp2_sp2_23 N2 C1 N1 C2 0.000 5.0 1 -SI8 sp2_sp2_26 O1 C1 N1 H36 0.000 5.0 1 -SI8 const_37 C24 C25 C26 C22 0.000 0.0 1 -SI8 const_40 H3 C25 C26 H4 0.000 0.0 1 -SI8 const_41 N6 C22 C26 C25 0.000 0.0 1 -SI8 const_44 C21 C22 C26 H4 0.000 0.0 1 -SI8 sp2_sp3_14 C26 C22 C21 C20 -90.000 20.0 6 -SI8 sp3_sp3_31 N4 C20 C21 C22 180.000 10.0 3 -SI8 sp3_sp3_40 C21 C20 N4 C12 180.000 10.0 3 -SI8 sp3_sp3_52 C14 C13 N4 C20 180.000 10.0 3 -SI8 sp3_sp3_47 C11 C12 N4 C20 -60.000 10.0 3 -SI8 const_sp2_sp2_1 C17 C16 N5 C15 0.000 0.0 1 -SI8 const_47 C19 C15 N5 C16 0.000 0.0 1 +SI8 const_0 C24 C23 N6 C22 0.000 0.0 1 +SI8 const_1 C21 C22 N6 C23 180.000 0.0 1 +SI8 const_2 N5 C16 C17 C18 0.000 0.0 1 +SI8 const_3 C16 C17 C18 C19 0.000 0.0 1 +SI8 const_4 C17 C18 C19 C15 0.000 0.0 1 +SI8 const_5 C14 C15 C19 C18 180.000 0.0 1 +SI8 sp2_sp3_1 N5 C15 C14 C13 -90.000 20.0 6 +SI8 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +SI8 sp3_sp3_2 N3 C11 C12 N4 180.000 10.0 3 +SI8 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +SI8 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +SI8 const_6 N6 C23 C24 C25 0.000 0.0 1 +SI8 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +SI8 sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +SI8 sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +SI8 sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +SI8 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +SI8 sp3_sp3_7 N2 C4 C5 C6 60.000 10.0 3 +SI8 sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +SI8 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +SI8 sp3_sp3_9 C3 C2 C4 C5 -60.000 10.0 3 +SI8 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +SI8 sp3_sp3_10 C2 C3 S1 C5 -60.000 10.0 3 +SI8 const_7 C23 C24 C25 C26 0.000 0.0 1 +SI8 sp3_sp3_11 C4 C2 C3 S1 60.000 10.0 3 +SI8 sp2_sp3_5 C1 N1 C2 C4 0.000 20.0 6 +SI8 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +SI8 const_8 C24 C25 C26 C22 0.000 0.0 1 +SI8 const_9 C21 C22 C26 C25 180.000 0.0 1 +SI8 sp2_sp3_6 C26 C22 C21 C20 -90.000 20.0 6 +SI8 sp3_sp3_12 N4 C20 C21 C22 180.000 10.0 3 +SI8 sp3_sp3_13 C21 C20 N4 C12 180.000 10.0 3 +SI8 sp3_sp3_14 C14 C13 N4 C20 180.000 10.0 3 +SI8 sp3_sp3_15 C11 C12 N4 C20 -60.000 10.0 3 +SI8 const_10 C17 C16 N5 C15 0.000 0.0 1 +SI8 const_11 C14 C15 N5 C16 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -484,16 +479,24 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -SI8 chir_1 C5 S1 C4 C6 positive -SI8 chir_2 C4 N2 C5 C2 positive -SI8 chir_3 C2 N1 C3 C4 negative -SI8 chir_4 N4 C12 C20 C13 both +SI8 chir_1 N4 C12 C20 C13 both +SI8 chir_2 C5 S1 C4 C6 positive +SI8 chir_3 C4 N2 C5 C2 positive +SI8 chir_4 C2 N1 C3 C4 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SI8 plan-8 CU1 0.060 +SI8 plan-8 N6 0.060 +SI8 plan-8 C23 0.060 +SI8 plan-8 C22 0.060 +SI8 plan-9 CU1 0.060 +SI8 plan-9 N5 0.060 +SI8 plan-9 C16 0.060 +SI8 plan-9 C15 0.060 SI8 plan-1 C21 0.020 SI8 plan-1 C22 0.020 SI8 plan-1 C23 0.020 @@ -570,14 +573,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SI8 acedrg 290 "dictionary generator" -SI8 acedrg_database 12 "data source" -SI8 rdkit 2019.09.1 "Chemoinformatics tool" -SI8 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SI8 servalcat 0.4.62 'optimization tool' +SI8 acedrg 311 'dictionary generator' +SI8 'acedrg_database' 12 'data source' +SI8 rdkit 2019.09.1 'Chemoinformatics tool' +SI8 servalcat 0.4.93 'optimization tool' +SI8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SI9.cif b/s/SI9.cif index 6531b316f0..665f87019e 100644 --- a/s/SI9.cif +++ b/s/SI9.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SI9 SI9 "[CuII(biot-bu-dpea)]2+" NON-POLYMER 77 37 . data_comp_SI9 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,84 +20,84 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SI9 CU1 CU1 CU CU 0.00 27.210 25.097 -16.116 -SI9 O3 O3 O O 0 14.766 28.318 -7.081 -SI9 C9 C9 C CR5 0 15.925 27.968 -7.351 -SI9 N1 N1 N NH1 0 16.769 27.324 -6.525 -SI9 N2 N2 N NH1 0 16.562 28.174 -8.518 -SI9 C10 C10 C CH1 0 17.930 27.697 -8.524 -SI9 C8 C8 C CH1 0 18.036 26.998 -7.143 -SI9 C7 C7 C CH2 0 18.236 25.496 -7.349 -SI9 S1 S1 S S2 0 17.575 25.113 -8.966 -SI9 C6 C6 C CH1 0 18.295 26.646 -9.631 -SI9 C5 C5 C CH2 0 17.864 26.939 -11.071 -SI9 C4 C4 C CH2 0 18.430 26.021 -12.163 -SI9 C3 C3 C CH2 0 18.123 26.477 -13.598 -SI9 C2 C2 C CH2 0 18.624 25.573 -14.721 -SI9 C1 C1 C C 0 20.125 25.629 -14.908 -SI9 N6 N6 N NH1 0 20.857 24.581 -14.486 -SI9 O1 O1 O O 0 20.652 26.625 -15.430 -SI9 C28 C28 C CH2 0 22.311 24.465 -14.504 -SI9 C27 C27 C CH2 0 22.866 24.122 -15.894 -SI9 C12 C12 C CH2 0 24.261 24.677 -16.180 -SI9 C11 C11 C CH2 0 24.748 24.505 -17.618 -SI9 N3 N3 N N30 0 26.231 24.773 -17.823 -SI9 N5 N5 N NRD6 0 26.975 26.960 -15.441 -SI9 N4 N4 N NRD6 0 27.420 23.386 -15.107 -SI9 C26 C26 C CH2 0 26.573 26.068 -18.500 -SI9 C25 C25 C CH2 0 26.340 27.381 -17.747 -SI9 C24 C24 C CR6 0 27.309 27.545 -16.608 -SI9 C23 C23 C CR16 0 28.494 28.268 -16.747 -SI9 C22 C22 C CR16 0 29.343 28.393 -15.665 -SI9 C21 C21 C CR16 0 28.998 27.802 -14.474 -SI9 C20 C20 C CR16 0 27.813 27.114 -14.403 -SI9 C19 C19 C CH2 0 27.041 23.603 -18.297 -SI9 C18 C18 C CH2 0 27.280 22.435 -17.337 -SI9 C17 C17 C CR6 0 28.096 22.856 -16.145 -SI9 C16 C16 C CR16 0 29.481 22.703 -16.107 -SI9 C15 C15 C CR16 0 30.176 23.101 -14.982 -SI9 C14 C14 C CR16 0 29.484 23.634 -13.923 -SI9 C13 C13 C CR16 0 28.120 23.745 -14.021 -SI9 H1 H1 H H 0 16.555 27.122 -5.714 -SI9 H2 H2 H H 0 16.176 28.574 -9.178 -SI9 H3 H3 H H 0 18.549 28.464 -8.567 -SI9 H4 H4 H H 0 18.779 27.378 -6.616 -SI9 H5 H5 H H 0 19.199 25.267 -7.305 -SI9 H6 H6 H H 0 17.759 24.985 -6.649 -SI9 H7 H7 H H 0 19.290 26.540 -9.631 -SI9 H8 H8 H H 0 16.886 26.893 -11.111 -SI9 H9 H9 H H 0 18.119 27.862 -11.284 -SI9 H10 H10 H H 0 19.405 25.961 -12.059 -SI9 H11 H11 H H 0 18.066 25.117 -12.037 -SI9 H12 H12 H H 0 17.149 26.572 -13.690 -SI9 H13 H13 H H 0 18.513 27.370 -13.724 -SI9 H14 H14 H H 0 18.351 24.648 -14.536 -SI9 H15 H15 H H 0 18.193 25.846 -15.559 -SI9 H16 H16 H H 0 20.445 23.886 -14.146 -SI9 H17 H17 H H 0 22.695 25.309 -14.184 -SI9 H18 H18 H H 0 22.579 23.763 -13.877 -SI9 H19 H19 H H 0 22.894 23.144 -15.988 -SI9 H20 H20 H H 0 22.244 24.463 -16.574 -SI9 H21 H21 H H 0 24.270 25.635 -15.962 -SI9 H22 H22 H H 0 24.895 24.237 -15.577 -SI9 H23 H23 H H 0 24.541 23.590 -17.911 -SI9 H24 H24 H H 0 24.230 25.110 -18.190 -SI9 H25 H25 H H 0 26.063 26.110 -19.338 -SI9 H26 H26 H H 0 27.522 26.049 -18.749 -SI9 H27 H27 H H 0 25.427 27.407 -17.397 -SI9 H28 H28 H H 0 26.441 28.133 -18.368 -SI9 H29 H29 H H 0 28.708 28.661 -17.563 -SI9 H30 H30 H H 0 30.149 28.877 -15.743 -SI9 H31 H31 H H 0 29.560 27.872 -13.720 -SI9 H32 H32 H H 0 27.582 26.703 -13.587 -SI9 H33 H33 H H 0 26.607 23.245 -19.101 -SI9 H34 H34 H H 0 27.925 23.927 -18.575 -SI9 H35 H35 H H 0 27.748 21.716 -17.810 -SI9 H36 H36 H H 0 26.423 22.078 -17.029 -SI9 H37 H37 H H 0 29.931 22.339 -16.837 -SI9 H38 H38 H H 0 31.114 23.006 -14.941 -SI9 H39 H39 H H 0 29.935 23.913 -13.143 -SI9 H40 H40 H H 0 27.647 24.120 -13.296 +SI9 CU1 CU1 CU CU 0.00 27.167 24.250 -15.621 +SI9 O3 O3 O O 0 14.337 29.722 -8.174 +SI9 C9 C9 C CR5 0 15.536 29.557 -8.443 +SI9 N1 N1 N NH1 0 16.559 29.619 -7.571 +SI9 N2 N2 N NH1 0 16.045 29.295 -9.661 +SI9 C10 C10 C CH1 0 17.486 29.155 -9.672 +SI9 C8 C8 C CH1 0 17.846 29.355 -8.176 +SI9 C7 C7 C CH2 0 18.513 28.089 -7.638 +SI9 S1 S1 S S2 0 17.885 26.740 -8.629 +SI9 C6 C6 C CH1 0 18.047 27.760 -10.127 +SI9 C5 C5 C CH2 0 17.423 27.091 -11.358 +SI9 C4 C4 C CH2 0 18.187 25.907 -11.963 +SI9 C3 C3 C CH2 0 17.665 25.443 -13.333 +SI9 C2 C2 C CH2 0 18.447 24.320 -14.021 +SI9 C1 C1 C C 0 19.842 24.717 -14.462 +SI9 N6 N6 N NH1 0 20.868 23.928 -14.090 +SI9 O1 O1 O O 0 20.028 25.755 -15.120 +SI9 C28 C28 C CH2 0 22.294 24.200 -14.233 +SI9 C27 C27 C CH2 0 22.820 23.960 -15.652 +SI9 C12 C12 C CH2 0 24.327 24.159 -15.802 +SI9 C11 C11 C CH2 0 24.842 24.217 -17.243 +SI9 N3 N3 N N30 1 26.334 24.473 -17.415 +SI9 N5 N5 N NRD6 1 27.332 26.009 -14.770 +SI9 N4 N4 N NRD6 1 28.871 23.295 -15.877 +SI9 C26 C26 C CH2 0 26.806 25.881 -17.651 +SI9 C25 C25 C CH2 0 26.364 27.053 -16.764 +SI9 C24 C24 C CR6 0 27.121 27.147 -15.462 +SI9 C23 C23 C CR16 0 27.565 28.377 -14.974 +SI9 C22 C22 C CR16 0 28.242 28.429 -13.771 +SI9 C21 C21 C CR16 0 28.456 27.267 -13.073 +SI9 C20 C20 C CR16 0 27.981 26.092 -13.598 +SI9 C19 C19 C CH2 0 27.024 23.477 -18.307 +SI9 C18 C18 C CH2 0 27.572 22.223 -17.621 +SI9 C17 C17 C CR6 0 28.897 22.496 -16.960 +SI9 C16 C16 C CR16 0 30.094 21.972 -17.448 +SI9 C15 C15 C CR16 0 31.276 22.267 -16.797 +SI9 C14 C14 C CR16 0 31.246 23.075 -15.686 +SI9 C13 C13 C CR16 0 30.033 23.560 -15.261 +SI9 H1 H1 H H 0 16.440 29.799 -6.735 +SI9 H2 H2 H H 0 15.539 29.236 -10.358 +SI9 H3 H3 H H 0 17.884 29.875 -10.217 +SI9 H4 H4 H H 0 18.441 30.135 -8.062 +SI9 H5 H5 H H 0 19.497 28.153 -7.721 +SI9 H6 H6 H H 0 18.283 27.955 -6.684 +SI9 H7 H7 H H 0 19.024 27.876 -10.311 +SI9 H8 H8 H H 0 16.526 26.782 -11.113 +SI9 H9 H9 H H 0 17.314 27.775 -12.053 +SI9 H10 H10 H H 0 19.135 26.153 -12.057 +SI9 H11 H11 H H 0 18.144 25.149 -11.341 +SI9 H12 H12 H H 0 16.736 25.147 -13.219 +SI9 H13 H13 H H 0 17.647 26.219 -13.935 +SI9 H14 H14 H H 0 18.504 23.556 -13.407 +SI9 H15 H15 H H 0 17.942 24.026 -14.809 +SI9 H16 H16 H H 0 20.691 23.148 -13.731 +SI9 H17 H17 H H 0 22.464 25.132 -13.984 +SI9 H18 H18 H H 0 22.787 23.630 -13.606 +SI9 H19 H19 H H 0 22.596 23.042 -15.921 +SI9 H20 H20 H H 0 22.353 24.570 -16.266 +SI9 H21 H21 H H 0 24.583 24.992 -15.347 +SI9 H22 H22 H H 0 24.782 23.425 -15.337 +SI9 H23 H23 H H 0 24.606 23.369 -17.677 +SI9 H24 H24 H H 0 24.350 24.923 -17.718 +SI9 H25 H25 H H 0 26.558 26.115 -18.573 +SI9 H26 H26 H H 0 27.788 25.869 -17.622 +SI9 H27 H27 H H 0 25.409 26.975 -16.565 +SI9 H28 H28 H H 0 26.487 27.887 -17.262 +SI9 H29 H29 H H 0 27.411 29.155 -15.462 +SI9 H30 H30 H H 0 28.553 29.254 -13.433 +SI9 H31 H31 H H 0 28.915 27.275 -12.249 +SI9 H32 H32 H H 0 28.134 25.293 -13.121 +SI9 H33 H33 H H 0 26.398 23.192 -19.008 +SI9 H34 H34 H H 0 27.773 23.919 -18.763 +SI9 H35 H35 H H 0 27.677 21.507 -18.282 +SI9 H36 H36 H H 0 26.935 21.915 -16.944 +SI9 H37 H37 H H 0 30.093 21.426 -18.202 +SI9 H38 H38 H H 0 32.095 21.918 -17.111 +SI9 H39 H39 H H 0 32.039 23.291 -15.224 +SI9 H40 H40 H H 0 30.014 24.115 -14.500 loop_ _chem_comp_acedrg.comp_id @@ -192,9 +191,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SI9 N3 CU1 SING n 1.97 0.03 1.97 0.03 -SI9 N4 CU1 SING n 1.97 0.03 1.97 0.03 -SI9 CU1 N5 SING n 1.97 0.03 1.97 0.03 +SI9 N3 CU1 SINGLE n 1.97 0.03 1.97 0.03 +SI9 N4 CU1 SINGLE n 1.97 0.03 1.97 0.03 +SI9 CU1 N5 SINGLE n 1.97 0.03 1.97 0.03 SI9 C19 C18 SINGLE n 1.528 0.0100 1.528 0.0100 SI9 N3 C19 SINGLE n 1.469 0.0150 1.469 0.0150 SI9 C18 C17 SINGLE n 1.503 0.0100 1.503 0.0100 @@ -283,156 +282,163 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SI9 N2 C9 O3 125.896 1.55 -SI9 N2 C9 N1 108.208 1.50 -SI9 O3 C9 N1 125.896 1.55 -SI9 C9 N1 C8 113.758 1.58 -SI9 C9 N1 H1 121.984 3.00 -SI9 C8 N1 H1 124.258 3.00 -SI9 C10 N2 C9 113.758 1.58 -SI9 C10 N2 H2 124.258 3.00 -SI9 C9 N2 H2 121.984 3.00 -SI9 C6 C10 N2 114.000 3.00 -SI9 C6 C10 C8 108.461 1.50 -SI9 C6 C10 H3 110.742 1.50 -SI9 N2 C10 C8 102.833 1.50 -SI9 N2 C10 H3 110.185 1.50 -SI9 C8 C10 H3 110.728 1.50 -SI9 C10 C8 C7 108.476 3.00 -SI9 C10 C8 N1 102.833 1.50 -SI9 C10 C8 H4 110.728 1.50 -SI9 C7 C8 N1 114.000 3.00 -SI9 C7 C8 H4 110.608 1.50 -SI9 N1 C8 H4 110.185 1.50 -SI9 S1 C7 C8 106.405 3.00 -SI9 S1 C7 H5 110.460 1.50 -SI9 S1 C7 H6 110.460 1.50 -SI9 C8 C7 H5 110.391 1.50 -SI9 C8 C7 H6 110.391 1.50 -SI9 H5 C7 H6 108.555 1.50 -SI9 C6 S1 C7 89.912 3.00 -SI9 C5 C6 C10 115.638 3.00 -SI9 C5 C6 S1 112.468 3.00 -SI9 C5 C6 H7 107.958 1.50 -SI9 C10 C6 S1 104.439 3.00 -SI9 C10 C6 H7 108.008 1.50 -SI9 S1 C6 H7 107.905 1.50 -SI9 C4 C5 C6 114.367 3.00 -SI9 C4 C5 H8 108.645 1.50 -SI9 C4 C5 H9 108.645 1.50 -SI9 C6 C5 H8 108.636 1.50 -SI9 C6 C5 H9 108.636 1.50 -SI9 H8 C5 H9 107.591 1.50 -SI9 C3 C4 C5 112.579 3.00 -SI9 C3 C4 H10 108.661 1.50 -SI9 C3 C4 H11 108.661 1.50 -SI9 C5 C4 H10 109.093 1.50 -SI9 C5 C4 H11 109.093 1.50 -SI9 H10 C4 H11 107.572 1.94 -SI9 C2 C3 C4 113.986 3.00 -SI9 C2 C3 H12 108.843 1.50 -SI9 C2 C3 H13 108.843 1.50 -SI9 C4 C3 H12 108.606 1.80 -SI9 C4 C3 H13 108.606 1.80 -SI9 H12 C3 H13 107.566 1.82 -SI9 C1 C2 C3 112.779 1.69 -SI9 C1 C2 H14 108.933 1.50 -SI9 C1 C2 H15 108.933 1.50 -SI9 C3 C2 H14 108.951 1.50 -SI9 C3 C2 H15 108.951 1.50 -SI9 H14 C2 H15 107.827 1.56 -SI9 O1 C1 N6 121.672 1.50 -SI9 O1 C1 C2 121.605 1.50 -SI9 N6 C1 C2 116.724 2.00 -SI9 C28 N6 C1 124.354 3.00 -SI9 C28 N6 H16 118.140 3.00 -SI9 C1 N6 H16 117.506 3.00 -SI9 C27 C28 N6 112.594 1.78 -SI9 C27 C28 H17 109.172 2.35 -SI9 C27 C28 H18 109.172 2.35 -SI9 N6 C28 H17 108.989 1.50 -SI9 N6 C28 H18 108.989 1.50 -SI9 H17 C28 H18 107.932 1.94 -SI9 C12 C27 C28 112.862 2.37 -SI9 C12 C27 H19 108.910 1.50 -SI9 C12 C27 H20 108.910 1.50 -SI9 C28 C27 H19 108.991 1.50 -SI9 C28 C27 H20 108.991 1.50 -SI9 H19 C27 H20 107.958 2.23 -SI9 C11 C12 C27 112.983 2.96 -SI9 C11 C12 H21 109.022 1.50 -SI9 C11 C12 H22 109.022 1.50 -SI9 C27 C12 H21 108.910 1.50 -SI9 C27 C12 H22 108.910 1.50 -SI9 H21 C12 H22 107.958 2.23 -SI9 N3 C11 C12 114.249 3.00 -SI9 N3 C11 H23 108.829 1.76 -SI9 N3 C11 H24 108.829 1.76 -SI9 C12 C11 H23 108.929 1.50 -SI9 C12 C11 H24 108.929 1.50 -SI9 H23 C11 H24 107.637 1.50 -SI9 C19 N3 C26 112.624 3.00 -SI9 C19 N3 C11 114.336 3.00 -SI9 C26 N3 C11 114.336 3.00 -SI9 C24 N5 C20 117.958 1.50 -SI9 C17 N4 C13 117.958 1.50 -SI9 N3 C26 C25 114.325 3.00 -SI9 N3 C26 H25 108.350 1.50 -SI9 N3 C26 H26 108.350 1.50 -SI9 C25 C26 H25 108.636 1.50 -SI9 C25 C26 H26 108.636 1.50 -SI9 H25 C26 H26 107.729 1.50 -SI9 C26 C25 C24 111.100 1.50 -SI9 C26 C25 H27 109.564 1.50 -SI9 C26 C25 H28 109.564 1.50 -SI9 C24 C25 H27 109.126 1.50 -SI9 C24 C25 H28 109.126 1.50 -SI9 H27 C25 H28 107.895 1.50 -SI9 C25 C24 C23 121.629 1.89 -SI9 C25 C24 N5 116.715 1.50 -SI9 C23 C24 N5 121.656 1.50 -SI9 C24 C23 C22 119.320 1.50 -SI9 C24 C23 H29 120.117 1.50 -SI9 C22 C23 H29 120.564 1.50 -SI9 C23 C22 C21 119.034 1.50 -SI9 C23 C22 H30 120.467 1.50 -SI9 C21 C22 H30 120.498 1.50 -SI9 C22 C21 C20 118.416 1.50 -SI9 C22 C21 H31 120.859 1.50 -SI9 C20 C21 H31 120.724 1.50 -SI9 N5 C20 C21 123.607 1.50 -SI9 N5 C20 H32 117.931 1.50 -SI9 C21 C20 H32 118.470 1.50 -SI9 C18 C19 N3 114.325 3.00 -SI9 C18 C19 H33 108.636 1.50 -SI9 C18 C19 H34 108.636 1.50 -SI9 N3 C19 H33 108.350 1.50 -SI9 N3 C19 H34 108.350 1.50 -SI9 H33 C19 H34 107.729 1.50 -SI9 C19 C18 C17 111.100 1.50 -SI9 C19 C18 H35 109.564 1.50 -SI9 C19 C18 H36 109.564 1.50 -SI9 C17 C18 H35 109.126 1.50 -SI9 C17 C18 H36 109.126 1.50 -SI9 H35 C18 H36 107.895 1.50 -SI9 C18 C17 C16 121.629 1.89 -SI9 C18 C17 N4 116.715 1.50 -SI9 C16 C17 N4 121.656 1.50 -SI9 C17 C16 C15 119.320 1.50 -SI9 C17 C16 H37 120.117 1.50 -SI9 C15 C16 H37 120.564 1.50 -SI9 C16 C15 C14 119.034 1.50 -SI9 C16 C15 H38 120.467 1.50 -SI9 C14 C15 H38 120.498 1.50 -SI9 C15 C14 C13 118.416 1.50 -SI9 C15 C14 H39 120.859 1.50 -SI9 C13 C14 H39 120.724 1.50 -SI9 N4 C13 C14 123.607 1.50 -SI9 N4 C13 H40 117.931 1.50 -SI9 C14 C13 H40 118.470 1.50 -SI9 N3 CU1 N4 109.602 10.832 -SI9 N3 CU1 N5 109.602 10.832 -SI9 N4 CU1 N5 109.602 10.832 +SI9 CU1 N3 C19 109.47 5.0 +SI9 CU1 N3 C26 109.47 5.0 +SI9 CU1 N3 C11 109.47 5.0 +SI9 CU1 N4 C17 121.0210 5.0 +SI9 CU1 N4 C13 121.0210 5.0 +SI9 CU1 N5 C24 121.0210 5.0 +SI9 CU1 N5 C20 121.0210 5.0 +SI9 N2 C9 O3 125.896 1.55 +SI9 N2 C9 N1 108.208 1.50 +SI9 O3 C9 N1 125.896 1.55 +SI9 C9 N1 C8 113.758 1.58 +SI9 C9 N1 H1 121.984 3.00 +SI9 C8 N1 H1 124.258 3.00 +SI9 C10 N2 C9 113.758 1.58 +SI9 C10 N2 H2 124.258 3.00 +SI9 C9 N2 H2 121.984 3.00 +SI9 C6 C10 N2 114.000 3.00 +SI9 C6 C10 C8 108.461 1.50 +SI9 C6 C10 H3 110.742 1.50 +SI9 N2 C10 C8 102.833 1.50 +SI9 N2 C10 H3 110.185 1.50 +SI9 C8 C10 H3 110.728 1.50 +SI9 C10 C8 C7 108.476 3.00 +SI9 C10 C8 N1 102.833 1.50 +SI9 C10 C8 H4 110.728 1.50 +SI9 C7 C8 N1 114.000 3.00 +SI9 C7 C8 H4 110.608 1.50 +SI9 N1 C8 H4 110.185 1.50 +SI9 S1 C7 C8 106.405 3.00 +SI9 S1 C7 H5 110.460 1.50 +SI9 S1 C7 H6 110.460 1.50 +SI9 C8 C7 H5 110.391 1.50 +SI9 C8 C7 H6 110.391 1.50 +SI9 H5 C7 H6 108.555 1.50 +SI9 C6 S1 C7 89.912 3.00 +SI9 C5 C6 C10 115.638 3.00 +SI9 C5 C6 S1 112.468 3.00 +SI9 C5 C6 H7 107.958 1.50 +SI9 C10 C6 S1 104.439 3.00 +SI9 C10 C6 H7 108.008 1.50 +SI9 S1 C6 H7 107.905 1.50 +SI9 C4 C5 C6 114.367 3.00 +SI9 C4 C5 H8 108.645 1.50 +SI9 C4 C5 H9 108.645 1.50 +SI9 C6 C5 H8 108.636 1.50 +SI9 C6 C5 H9 108.636 1.50 +SI9 H8 C5 H9 107.591 1.50 +SI9 C3 C4 C5 112.579 3.00 +SI9 C3 C4 H10 108.661 1.50 +SI9 C3 C4 H11 108.661 1.50 +SI9 C5 C4 H10 109.093 1.50 +SI9 C5 C4 H11 109.093 1.50 +SI9 H10 C4 H11 107.572 1.94 +SI9 C2 C3 C4 113.986 3.00 +SI9 C2 C3 H12 108.843 1.50 +SI9 C2 C3 H13 108.843 1.50 +SI9 C4 C3 H12 108.606 1.80 +SI9 C4 C3 H13 108.606 1.80 +SI9 H12 C3 H13 107.566 1.82 +SI9 C1 C2 C3 112.779 1.69 +SI9 C1 C2 H14 108.933 1.50 +SI9 C1 C2 H15 108.933 1.50 +SI9 C3 C2 H14 108.951 1.50 +SI9 C3 C2 H15 108.951 1.50 +SI9 H14 C2 H15 107.827 1.56 +SI9 O1 C1 N6 121.672 1.50 +SI9 O1 C1 C2 121.605 1.50 +SI9 N6 C1 C2 116.724 2.00 +SI9 C28 N6 C1 124.354 3.00 +SI9 C28 N6 H16 118.140 3.00 +SI9 C1 N6 H16 117.506 3.00 +SI9 C27 C28 N6 112.594 1.78 +SI9 C27 C28 H17 109.172 2.35 +SI9 C27 C28 H18 109.172 2.35 +SI9 N6 C28 H17 108.989 1.50 +SI9 N6 C28 H18 108.989 1.50 +SI9 H17 C28 H18 107.932 1.94 +SI9 C12 C27 C28 112.862 2.37 +SI9 C12 C27 H19 108.910 1.50 +SI9 C12 C27 H20 108.910 1.50 +SI9 C28 C27 H19 108.991 1.50 +SI9 C28 C27 H20 108.991 1.50 +SI9 H19 C27 H20 107.958 2.23 +SI9 C11 C12 C27 112.983 2.96 +SI9 C11 C12 H21 109.022 1.50 +SI9 C11 C12 H22 109.022 1.50 +SI9 C27 C12 H21 108.910 1.50 +SI9 C27 C12 H22 108.910 1.50 +SI9 H21 C12 H22 107.958 2.23 +SI9 N3 C11 C12 114.249 3.00 +SI9 N3 C11 H23 108.829 1.76 +SI9 N3 C11 H24 108.829 1.76 +SI9 C12 C11 H23 108.929 1.50 +SI9 C12 C11 H24 108.929 1.50 +SI9 H23 C11 H24 107.637 1.50 +SI9 C19 N3 C26 112.624 3.00 +SI9 C19 N3 C11 114.336 3.00 +SI9 C26 N3 C11 114.336 3.00 +SI9 C24 N5 C20 117.958 1.50 +SI9 C17 N4 C13 117.958 1.50 +SI9 N3 C26 C25 114.325 3.00 +SI9 N3 C26 H25 108.350 1.50 +SI9 N3 C26 H26 108.350 1.50 +SI9 C25 C26 H25 108.636 1.50 +SI9 C25 C26 H26 108.636 1.50 +SI9 H25 C26 H26 107.729 1.50 +SI9 C26 C25 C24 111.100 1.50 +SI9 C26 C25 H27 109.564 1.50 +SI9 C26 C25 H28 109.564 1.50 +SI9 C24 C25 H27 109.126 1.50 +SI9 C24 C25 H28 109.126 1.50 +SI9 H27 C25 H28 107.895 1.50 +SI9 C25 C24 C23 121.629 1.89 +SI9 C25 C24 N5 116.715 1.50 +SI9 C23 C24 N5 121.656 1.50 +SI9 C24 C23 C22 119.320 1.50 +SI9 C24 C23 H29 120.117 1.50 +SI9 C22 C23 H29 120.564 1.50 +SI9 C23 C22 C21 119.034 1.50 +SI9 C23 C22 H30 120.467 1.50 +SI9 C21 C22 H30 120.498 1.50 +SI9 C22 C21 C20 118.416 1.50 +SI9 C22 C21 H31 120.859 1.50 +SI9 C20 C21 H31 120.724 1.50 +SI9 N5 C20 C21 123.607 1.50 +SI9 N5 C20 H32 117.931 1.50 +SI9 C21 C20 H32 118.470 1.50 +SI9 C18 C19 N3 114.325 3.00 +SI9 C18 C19 H33 108.636 1.50 +SI9 C18 C19 H34 108.636 1.50 +SI9 N3 C19 H33 108.350 1.50 +SI9 N3 C19 H34 108.350 1.50 +SI9 H33 C19 H34 107.729 1.50 +SI9 C19 C18 C17 111.100 1.50 +SI9 C19 C18 H35 109.564 1.50 +SI9 C19 C18 H36 109.564 1.50 +SI9 C17 C18 H35 109.126 1.50 +SI9 C17 C18 H36 109.126 1.50 +SI9 H35 C18 H36 107.895 1.50 +SI9 C18 C17 C16 121.629 1.89 +SI9 C18 C17 N4 116.715 1.50 +SI9 C16 C17 N4 121.656 1.50 +SI9 C17 C16 C15 119.320 1.50 +SI9 C17 C16 H37 120.117 1.50 +SI9 C15 C16 H37 120.564 1.50 +SI9 C16 C15 C14 119.034 1.50 +SI9 C16 C15 H38 120.467 1.50 +SI9 C14 C15 H38 120.498 1.50 +SI9 C15 C14 C13 118.416 1.50 +SI9 C15 C14 H39 120.859 1.50 +SI9 C13 C14 H39 120.724 1.50 +SI9 N4 C13 C14 123.607 1.50 +SI9 N4 C13 H40 117.931 1.50 +SI9 C14 C13 H40 118.470 1.50 +SI9 N3 CU1 N4 109.6 10.83 +SI9 N3 CU1 N5 109.6 10.83 +SI9 N4 CU1 N5 109.6 10.83 loop_ _chem_comp_tor.comp_id @@ -444,55 +450,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SI9 sp3_sp3_106 C2 C3 C4 C5 180.000 10.0 3 -SI9 sp3_sp3_97 C1 C2 C3 C4 180.000 10.0 3 -SI9 sp2_sp3_32 O1 C1 C2 C3 120.000 20.0 6 -SI9 sp2_sp2_45 C2 C1 N6 C28 180.000 5.0 2 -SI9 sp2_sp2_48 O1 C1 N6 H16 180.000 5.0 2 -SI9 sp2_sp3_26 C1 N6 C28 C27 120.000 20.0 6 -SI9 sp3_sp3_88 C12 C27 C28 N6 180.000 10.0 3 -SI9 sp3_sp3_79 C11 C12 C27 C28 180.000 10.0 3 -SI9 sp3_sp3_70 N3 C11 C12 C27 180.000 10.0 3 -SI9 sp3_sp3_65 C12 C11 N3 C19 -60.000 10.0 3 -SI9 sp2_sp2_49 N2 C9 N1 C8 0.000 5.0 1 -SI9 sp2_sp2_52 O3 C9 N1 H1 0.000 5.0 1 -SI9 sp2_sp2_1 N1 C9 N2 C10 0.000 5.0 1 -SI9 sp2_sp2_4 O3 C9 N2 H2 0.000 5.0 1 -SI9 sp3_sp3_49 C25 C26 N3 C19 180.000 10.0 3 -SI9 sp3_sp3_44 C18 C19 N3 C26 -60.000 10.0 3 -SI9 const_23 C23 C24 N5 C20 0.000 0.0 1 -SI9 const_43 C21 C20 N5 C24 0.000 0.0 1 -SI9 const_sp2_sp2_5 C16 C17 N4 C13 0.000 0.0 1 -SI9 const_41 C14 C13 N4 C17 0.000 0.0 1 -SI9 sp3_sp3_55 C24 C25 C26 N3 180.000 10.0 3 -SI9 sp2_sp3_20 C23 C24 C25 C26 -90.000 20.0 6 -SI9 const_25 C22 C23 C24 N5 0.000 0.0 1 -SI9 const_28 H29 C23 C24 C25 0.000 0.0 1 -SI9 const_29 C21 C22 C23 C24 0.000 0.0 1 -SI9 const_32 H30 C22 C23 H29 0.000 0.0 1 -SI9 const_33 C20 C21 C22 C23 0.000 0.0 1 -SI9 const_36 H31 C21 C22 H30 0.000 0.0 1 -SI9 const_37 N5 C20 C21 C22 0.000 0.0 1 -SI9 const_40 H32 C20 C21 H31 0.000 0.0 1 -SI9 sp2_sp3_7 C9 N1 C8 C10 0.000 20.0 6 -SI9 sp3_sp3_34 C17 C18 C19 N3 180.000 10.0 3 -SI9 sp2_sp3_14 C16 C17 C18 C19 -90.000 20.0 6 -SI9 const_sp2_sp2_7 C15 C16 C17 N4 0.000 0.0 1 -SI9 const_10 H37 C16 C17 C18 0.000 0.0 1 -SI9 const_11 C14 C15 C16 C17 0.000 0.0 1 -SI9 const_14 H38 C15 C16 H37 0.000 0.0 1 -SI9 const_15 C13 C14 C15 C16 0.000 0.0 1 -SI9 const_18 H39 C14 C15 H38 0.000 0.0 1 -SI9 const_19 N4 C13 C14 C15 0.000 0.0 1 -SI9 const_22 H40 C13 C14 H39 0.000 0.0 1 -SI9 sp2_sp3_2 C9 N2 C10 C6 120.000 20.0 6 -SI9 sp3_sp3_25 C6 C10 C8 C7 60.000 10.0 3 -SI9 sp3_sp3_5 N2 C10 C6 C5 60.000 10.0 3 -SI9 sp3_sp3_16 S1 C7 C8 C10 -60.000 10.0 3 -SI9 sp3_sp3_13 C8 C7 S1 C6 60.000 10.0 3 -SI9 sp3_sp3_11 C5 C6 S1 C7 180.000 10.0 3 -SI9 sp3_sp3_124 C4 C5 C6 C10 180.000 10.0 3 -SI9 sp3_sp3_115 C3 C4 C5 C6 180.000 10.0 3 +SI9 sp3_sp3_1 C2 C3 C4 C5 180.000 10.0 3 +SI9 sp3_sp3_2 C1 C2 C3 C4 180.000 10.0 3 +SI9 sp2_sp3_1 O1 C1 C2 C3 120.000 20.0 6 +SI9 sp2_sp2_1 O1 C1 N6 C28 0.000 5.0 2 +SI9 sp2_sp3_2 C1 N6 C28 C27 120.000 20.0 6 +SI9 sp3_sp3_3 C12 C27 C28 N6 180.000 10.0 3 +SI9 sp3_sp3_4 C11 C12 C27 C28 180.000 10.0 3 +SI9 sp3_sp3_5 N3 C11 C12 C27 180.000 10.0 3 +SI9 sp3_sp3_6 C12 C11 N3 C19 -60.000 10.0 3 +SI9 sp2_sp2_2 O3 C9 N1 C8 180.000 5.0 1 +SI9 sp2_sp2_3 O3 C9 N2 C10 180.000 5.0 1 +SI9 sp3_sp3_7 C25 C26 N3 C19 180.000 10.0 3 +SI9 sp3_sp3_8 C18 C19 N3 C26 -60.000 10.0 3 +SI9 const_0 C25 C24 N5 C20 180.000 0.0 1 +SI9 const_1 C21 C20 N5 C24 0.000 0.0 1 +SI9 const_2 C18 C17 N4 C13 180.000 0.0 1 +SI9 const_3 C14 C13 N4 C17 0.000 0.0 1 +SI9 sp3_sp3_9 C24 C25 C26 N3 180.000 10.0 3 +SI9 sp2_sp3_3 C23 C24 C25 C26 -90.000 20.0 6 +SI9 const_4 C22 C23 C24 C25 180.000 0.0 1 +SI9 const_5 C21 C22 C23 C24 0.000 0.0 1 +SI9 const_6 C20 C21 C22 C23 0.000 0.0 1 +SI9 const_7 N5 C20 C21 C22 0.000 0.0 1 +SI9 sp2_sp3_4 C9 N1 C8 C10 0.000 20.0 6 +SI9 sp3_sp3_10 C17 C18 C19 N3 180.000 10.0 3 +SI9 sp2_sp3_5 C16 C17 C18 C19 -90.000 20.0 6 +SI9 const_8 C15 C16 C17 C18 180.000 0.0 1 +SI9 const_9 C14 C15 C16 C17 0.000 0.0 1 +SI9 const_10 C13 C14 C15 C16 0.000 0.0 1 +SI9 const_11 N4 C13 C14 C15 0.000 0.0 1 +SI9 sp2_sp3_6 C9 N2 C10 C6 120.000 20.0 6 +SI9 sp3_sp3_11 C6 C10 C8 C7 60.000 10.0 3 +SI9 sp3_sp3_12 N2 C10 C6 C5 60.000 10.0 3 +SI9 sp3_sp3_13 S1 C7 C8 C10 -60.000 10.0 3 +SI9 sp3_sp3_14 C8 C7 S1 C6 60.000 10.0 3 +SI9 sp3_sp3_15 C5 C6 S1 C7 180.000 10.0 3 +SI9 sp3_sp3_16 C4 C5 C6 C10 180.000 10.0 3 +SI9 sp3_sp3_17 C3 C4 C5 C6 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -512,6 +507,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SI9 plan-8 CU1 0.060 +SI9 plan-8 N4 0.060 +SI9 plan-8 C17 0.060 +SI9 plan-8 C13 0.060 +SI9 plan-9 CU1 0.060 +SI9 plan-9 N5 0.060 +SI9 plan-9 C24 0.060 +SI9 plan-9 C20 0.060 SI9 plan-1 C20 0.020 SI9 plan-1 C21 0.020 SI9 plan-1 C22 0.020 @@ -588,14 +591,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SI9 acedrg 290 "dictionary generator" -SI9 acedrg_database 12 "data source" -SI9 rdkit 2019.09.1 "Chemoinformatics tool" -SI9 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SI9 servalcat 0.4.62 'optimization tool' +SI9 acedrg 311 'dictionary generator' +SI9 'acedrg_database' 12 'data source' +SI9 rdkit 2019.09.1 'Chemoinformatics tool' +SI9 servalcat 0.4.93 'optimization tool' +SI9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SIK.cif b/s/SIK.cif new file mode 100644 index 0000000000..e1b0012dd1 --- /dev/null +++ b/s/SIK.cif @@ -0,0 +1,1014 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SIK SIK "Bis-biotinylated Iron-porphyrin" NON-POLYMER 132 76 . + +data_comp_SIK +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SIK FE1 FE1 FE FE 4.00 10.684 28.938 -12.446 +SIK N1 N1 N NH1 0 15.295 29.546 2.539 +SIK C2 C2 C CH2 0 9.592 24.807 -1.739 +SIK C3 C3 C C 0 10.048 24.829 -3.183 +SIK O3 O3 O O 0 11.222 24.543 -3.469 +SIK C4 C4 C CH1 0 13.567 29.121 1.016 +SIK C5 C5 C CH2 0 11.896 27.083 0.581 +SIK C6 C6 C CH2 0 11.487 25.923 -0.340 +SIK O1 O1 O OH1 0 6.744 23.566 -5.217 +SIK C1 C1 C CH2 0 10.069 26.013 -0.930 +SIK C10 C10 C CR5 0 14.151 29.521 3.246 +SIK C11 C11 C CH1 0 9.381 25.165 -5.558 +SIK C12 C12 C CH2 0 9.242 23.748 -6.143 +SIK C13 C13 C C 0 8.490 26.173 -6.302 +SIK C14 C14 C CH2 0 8.000 27.347 -8.424 +SIK C15 C15 C C 0 8.739 27.890 -9.670 +SIK C16 C16 C CR5 0 9.906 28.744 -9.503 +SIK C17 C17 C CR5 0 11.627 29.966 -9.834 +SIK C18 C18 C CR15 0 11.372 30.019 -8.507 +SIK C19 C19 C CR15 0 10.296 29.283 -8.290 +SIK C20 C20 C C1 0 12.721 30.629 -10.392 +SIK C21 C21 C CR5 0 13.084 30.513 -11.735 +SIK C22 C22 C CR5 0 13.186 30.024 -13.817 +SIK C23 C23 C CR15 0 14.337 30.709 -13.471 +SIK C24 C24 C CR15 0 14.266 30.989 -12.181 +SIK C25 C25 C C 0 12.885 29.559 -15.168 +SIK C26 C26 C CR5 0 11.551 29.002 -15.375 +SIK C27 C27 C CR15 0 10.999 28.745 -16.617 +SIK C28 C28 C CR15 0 9.780 28.267 -16.426 +SIK C29 C29 C CR5 0 9.562 28.252 -15.091 +SIK C30 C30 C C1 0 8.359 27.783 -14.552 +SIK C31 C31 C CR5 0 8.124 27.655 -13.179 +SIK C32 C32 C CR15 0 7.002 27.068 -12.704 +SIK C33 C33 C CR15 0 7.082 27.085 -11.384 +SIK C34 C34 C CR5 0 8.290 27.667 -11.041 +SIK C35 C35 C CH2 0 13.931 29.704 -16.302 +SIK C36 C36 C C 0 13.574 31.832 -17.598 +SIK C37 C37 C CH1 0 13.997 33.311 -17.740 +SIK C38 C38 C CH2 0 12.941 34.415 -18.003 +SIK C39 C39 C C 0 14.997 33.153 -20.040 +SIK C40 C40 C CH2 0 16.178 33.552 -20.900 +SIK C41 C41 C CH2 0 16.969 32.362 -21.438 +SIK C42 C42 C CH2 0 18.019 31.761 -20.494 +SIK C43 C43 C CH2 0 18.798 30.578 -21.085 +SIK C44 C44 C CH1 0 19.833 29.912 -20.172 +SIK C45 C45 C CH2 0 22.127 29.594 -19.094 +SIK C46 C46 C CH1 0 21.765 28.316 -19.850 +SIK C47 C47 C CH1 0 20.424 28.522 -20.602 +SIK C48 C48 C CR5 0 22.130 28.094 -22.145 +SIK C7 C7 C CH1 0 13.268 27.730 0.350 +SIK C8 C8 C CH2 0 15.790 27.998 0.663 +SIK C9 C9 C CH1 0 15.106 29.283 1.130 +SIK N10 N10 N NH1 0 15.086 33.409 -18.710 +SIK N11 N11 N NH1 0 20.828 28.395 -21.987 +SIK N12 N12 N NH1 0 22.687 28.013 -20.923 +SIK N2 N2 N NH1 0 9.124 25.144 -4.122 +SIK N3 N3 N NH1 0 8.841 26.529 -7.549 +SIK N4 N4 N NRD5 -1 8.981 28.053 -12.182 +SIK N5 N5 N NH1 0 13.140 29.281 2.390 +SIK N6 N6 N NRD5 -1 10.734 29.182 -10.524 +SIK N7 N7 N NRD5 -1 12.361 29.871 -12.712 +SIK N8 N8 N NRD5 -1 10.638 28.711 -14.369 +SIK N9 N9 N NH1 0 14.213 31.093 -16.673 +SIK O10 O10 O O 0 10.654 33.440 -18.725 +SIK O11 O11 O O 0 13.983 32.673 -20.572 +SIK O12 O12 O O 0 22.711 27.915 -23.225 +SIK O2 O2 O O 0 7.105 23.657 -7.608 +SIK O4 O4 O O 0 14.044 29.697 4.469 +SIK O5 O5 O O 0 7.709 21.679 -6.314 +SIK O6 O6 O O 0 7.460 26.585 -5.744 +SIK O7 O7 O O 0 12.683 31.371 -18.327 +SIK O8 O8 O OH1 0 11.177 33.318 -16.355 +SIK O9 O9 O O 0 10.670 35.436 -17.325 +SIK S1 S1 S S2 0 14.622 26.677 0.957 +SIK S2 S2 S S3 0 7.596 23.110 -6.373 +SIK S3 S3 S S3 0 11.228 34.143 -17.611 +SIK S4 S4 S S2 0 21.321 30.936 -19.956 +SIK H1 H1 H H 0 16.059 29.706 2.908 +SIK H4 H4 H H 0 9.923 23.985 -1.317 +SIK H5 H5 H H 0 8.612 24.777 -1.709 +SIK H7 H7 H H 0 13.188 29.848 0.465 +SIK H8 H8 H H 0 11.873 26.753 1.504 +SIK H9 H9 H H 0 11.216 27.787 0.515 +SIK H11 H11 H H 0 12.125 25.858 -1.085 +SIK H10 H10 H H 0 11.557 25.084 0.168 +SIK H18 H18 H H 0 6.465 24.399 -5.241 +SIK H3 H3 H H 0 9.438 26.158 -0.192 +SIK H2 H2 H H 0 10.029 26.810 -1.503 +SIK H110 H110 H H 0 10.319 25.452 -5.694 +SIK H19 H19 H H 0 9.720 23.133 -5.547 +SIK H20 H20 H H 0 9.687 23.746 -7.017 +SIK H22 H22 H H 0 7.654 28.108 -7.910 +SIK H21 H21 H H 0 7.232 26.813 -8.702 +SIK H23 H23 H H 0 11.857 30.495 -7.854 +SIK H24 H24 H H 0 9.894 29.148 -7.448 +SIK H25 H25 H H 0 13.243 31.188 -9.831 +SIK H26 H26 H H 0 15.056 30.940 -14.032 +SIK H27 H27 H H 0 14.919 31.448 -11.680 +SIK H28 H28 H H 0 11.405 28.866 -17.458 +SIK H29 H29 H H 0 9.180 27.998 -17.102 +SIK H30 H30 H H 0 7.665 27.538 -15.150 +SIK H31 H31 H H 0 6.286 26.719 -13.209 +SIK H32 H32 H H 0 6.427 26.744 -10.800 +SIK H34 H34 H H 0 13.632 29.215 -17.093 +SIK H33 H33 H H 0 14.767 29.285 -16.006 +SIK H38 H38 H H 0 14.395 33.559 -16.868 +SIK H37 H37 H H 0 12.981 34.644 -18.955 +SIK H36 H36 H H 0 13.228 35.202 -17.492 +SIK H40 H40 H H 0 16.777 34.135 -20.385 +SIK H41 H41 H H 0 15.845 34.074 -21.661 +SIK H43 H43 H H 0 17.423 32.642 -22.264 +SIK H42 H42 H H 0 16.335 31.653 -21.685 +SIK H45 H45 H H 0 17.568 31.468 -19.672 +SIK H44 H44 H H 0 18.655 32.467 -20.244 +SIK H46 H46 H H 0 19.260 30.887 -21.893 +SIK H47 H47 H H 0 18.151 29.895 -21.364 +SIK H48 H48 H H 0 19.411 29.794 -19.273 +SIK H50 H50 H H 0 23.109 29.726 -19.087 +SIK H49 H49 H H 0 21.809 29.543 -18.157 +SIK H52 H52 H H 0 21.703 27.551 -19.230 +SIK H51 H51 H H 0 19.791 27.800 -20.375 +SIK H13 H13 H H 0 13.388 27.838 -0.637 +SIK H15 H15 H H 0 16.624 27.844 1.174 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C16 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +SIK C17 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SIK C18 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C19 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C20 C(C[5a]C[5a]N[5a])2(H) +SIK C21 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SIK C22 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +SIK C23 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C24 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C25 C(C[5a]C[5a]N[5a])2(CHHN) +SIK C26 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +SIK C27 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C28 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C29 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SIK C30 C(C[5a]C[5a]N[5a])2(H) +SIK C31 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>} +SIK C32 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C33 C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>} +SIK C34 C[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>} +SIK C35 C(CC[5a]2)(NCH)(H)2 +SIK C36 C(CCHN)(NCH)(O) +SIK C37 C(CHHS)(CNO)(NCH)(H) +SIK C38 C(CCHN)(SO3)(H)2 +SIK C39 C(CCHH)(NCH)(O) +SIK C40 C(CCHH)(CNO)(H)2 +SIK C41 C(CCHH)2(H)2 +SIK C42 C(CC[5]HH)(CCHH)(H)2 +SIK C43 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SIK C44 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SIK C45 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SIK C46 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SIK C47 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SIK C48 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SIK C7 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SIK C8 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SIK C9 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SIK N10 N(CCCH)(CCO)(H) +SIK N11 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SIK N12 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SIK N2 N(CCCH)(CCO)(H) +SIK N3 N(CCHH)(CCO)(H) +SIK N4 N[5a](C[5a]C[5a]C)2{2|H<1>} +SIK N5 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SIK N6 N[5a](C[5a]C[5a]C)2{2|H<1>} +SIK N7 N[5a](C[5a]C[5a]C)2{2|H<1>} +SIK N8 N[5a](C[5a]C[5a]C)2{2|H<1>} +SIK N9 N(CCHH)(CCO)(H) +SIK O10 O(SCOO) +SIK O11 O(CCN) +SIK O12 O(C[5]N[5]2) +SIK O2 O(SCOO) +SIK O4 O(C[5]N[5]2) +SIK O5 O(SCOO) +SIK O6 O(CCN) +SIK O7 O(CCN) +SIK O8 O(SCOO)(H) +SIK O9 O(SCOO) +SIK S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SIK S2 S(CCHH)(OH)(O)2 +SIK S3 S(CCHH)(OH)(O)2 +SIK S4 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SIK H1 H(N[5]C[5,5]C[5]) +SIK H4 H(CCCH) +SIK H5 H(CCCH) +SIK H7 H(C[5,5]C[5,5]C[5]N[5]) +SIK H8 H(CC[5]CH) +SIK H9 H(CC[5]CH) +SIK H11 H(CCCH) +SIK H10 H(CCCH) +SIK H18 H(OS) +SIK H3 H(CCCH) +SIK H2 H(CCCH) +SIK H110 H(CCCN) +SIK H19 H(CCHS) +SIK H20 H(CCHS) +SIK H22 H(CCHN) +SIK H21 H(CCHN) +SIK H23 H(C[5a]C[5a]2) +SIK H24 H(C[5a]C[5a]2) +SIK H25 H(CC[5a]2) +SIK H26 H(C[5a]C[5a]2) +SIK H27 H(C[5a]C[5a]2) +SIK H28 H(C[5a]C[5a]2) +SIK H29 H(C[5a]C[5a]2) +SIK H30 H(CC[5a]2) +SIK H31 H(C[5a]C[5a]2) +SIK H32 H(C[5a]C[5a]2) +SIK H34 H(CCHN) +SIK H33 H(CCHN) +SIK H38 H(CCCN) +SIK H37 H(CCHS) +SIK H36 H(CCHS) +SIK H40 H(CCCH) +SIK H41 H(CCCH) +SIK H43 H(CCCH) +SIK H42 H(CCCH) +SIK H45 H(CCCH) +SIK H44 H(CCCH) +SIK H46 H(CC[5]CH) +SIK H47 H(CC[5]CH) +SIK H48 H(C[5]C[5,5]S[5]C) +SIK H50 H(C[5]C[5,5]S[5]H) +SIK H49 H(C[5]C[5,5]S[5]H) +SIK H52 H(C[5,5]C[5,5]C[5]N[5]) +SIK H51 H(C[5,5]C[5,5]C[5]N[5]) +SIK H13 H(C[5]C[5,5]S[5]C) +SIK H15 H(C[5]C[5,5]S[5]H) +SIK H14 H(C[5]C[5,5]S[5]H) +SIK H16 H(C[5,5]C[5,5]C[5]N[5]) +SIK H39 H(NCC) +SIK H54 H(N[5]C[5,5]C[5]) +SIK H53 H(N[5]C[5,5]C[5]) +SIK H6 H(NCC) +SIK H12 H(NCC) +SIK H17 H(N[5]C[5,5]C[5]) +SIK H35 H(NCC) +SIK H55 H(OS) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order 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112.579 3.00 +SIK C41 C42 H45 108.661 1.50 +SIK C41 C42 H44 108.661 1.50 +SIK C43 C42 H45 109.093 1.50 +SIK C43 C42 H44 109.093 1.50 +SIK H45 C42 H44 107.572 1.94 +SIK C42 C43 C44 114.367 3.00 +SIK C42 C43 H46 108.645 1.50 +SIK C42 C43 H47 108.645 1.50 +SIK C44 C43 H46 108.636 1.50 +SIK C44 C43 H47 108.636 1.50 +SIK H46 C43 H47 107.591 1.50 +SIK C43 C44 C47 115.638 3.00 +SIK C43 C44 S4 112.468 3.00 +SIK C43 C44 H48 107.958 1.50 +SIK C47 C44 S4 104.439 3.00 +SIK C47 C44 H48 108.008 1.50 +SIK S4 C44 H48 107.905 1.50 +SIK C46 C45 S4 106.405 3.00 +SIK C46 C45 H50 110.391 1.50 +SIK C46 C45 H49 110.391 1.50 +SIK S4 C45 H50 110.460 1.50 +SIK S4 C45 H49 110.460 1.50 +SIK H50 C45 H49 108.555 1.50 +SIK C47 C46 C45 108.476 3.00 +SIK C47 C46 N12 102.833 1.50 +SIK C47 C46 H52 110.728 1.50 +SIK C45 C46 N12 114.000 3.00 +SIK C45 C46 H52 110.608 1.50 +SIK N12 C46 H52 110.185 1.50 +SIK C44 C47 C46 108.461 1.50 +SIK C44 C47 N11 114.000 3.00 +SIK C44 C47 H51 110.742 1.50 +SIK C46 C47 N11 102.833 1.50 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sp3_sp3_3 C6 C1 C2 C3 180.000 10.0 3 +SIK const_5 C20 C21 C24 C23 180.000 0.0 1 +SIK const_6 C20 C21 N7 C22 180.000 0.0 1 +SIK const_7 C25 C22 C23 C24 180.000 0.0 1 +SIK sp2_sp2_7 N7 C22 C25 C35 0.000 5.0 2 +SIK const_8 C25 C22 N7 C21 180.000 0.0 1 +SIK const_9 C22 C23 C24 C21 0.000 0.0 1 +SIK sp2_sp2_8 C35 C25 C26 N8 0.000 5.0 2 +SIK sp2_sp3_7 C26 C25 C35 N9 120.000 20.0 6 +SIK const_10 C25 C26 C27 C28 180.000 0.0 1 +SIK const_11 C25 C26 N8 C29 180.000 0.0 1 +SIK const_12 C26 C27 C28 C29 0.000 0.0 1 +SIK const_13 C27 C28 C29 C30 180.000 0.0 1 +SIK sp2_sp2_9 N8 C29 C30 C31 0.000 5.0 2 +SIK const_14 C30 C29 N8 C26 180.000 0.0 1 +SIK sp2_sp2_10 C29 C30 C31 N4 0.000 5.0 2 +SIK sp2_sp2_11 O3 C3 N2 C11 0.000 5.0 2 +SIK const_15 C30 C31 C32 C33 180.000 0.0 1 +SIK const_16 C30 C31 N4 C34 180.000 0.0 1 +SIK const_17 C31 C32 C33 C34 0.000 0.0 1 +SIK const_18 C32 C33 C34 C15 180.000 0.0 1 +SIK const_19 C15 C34 N4 C31 180.000 0.0 1 +SIK sp2_sp3_8 C36 N9 C35 C25 120.000 20.0 6 +SIK sp2_sp3_9 N9 C36 C37 C38 0.000 20.0 6 +SIK sp2_sp2_12 O7 C36 N9 C35 0.000 5.0 2 +SIK sp3_sp3_4 C36 C37 C38 S3 180.000 10.0 3 +SIK sp2_sp3_10 C39 N10 C37 C36 0.000 20.0 6 +SIK sp3_sp3_5 C37 C38 S3 O10 180.000 10.0 3 +SIK sp2_sp3_11 N10 C39 C40 C41 120.000 20.0 6 +SIK sp2_sp2_13 O11 C39 N10 C37 0.000 5.0 2 +SIK sp3_sp3_6 C39 C40 C41 C42 180.000 10.0 3 +SIK sp3_sp3_7 C40 C41 C42 C43 180.000 10.0 3 +SIK sp3_sp3_8 C41 C42 C43 C44 180.000 10.0 3 +SIK sp3_sp3_9 C42 C43 C44 C47 180.000 10.0 3 +SIK sp3_sp3_10 C43 C44 C47 C46 -60.000 10.0 3 +SIK sp3_sp3_11 C43 C44 S4 C45 60.000 10.0 3 +SIK sp3_sp3_12 S4 C45 C46 C47 60.000 10.0 3 +SIK sp3_sp3_13 C46 C45 S4 C44 -60.000 10.0 3 +SIK sp3_sp3_14 C45 C46 C47 C44 -60.000 10.0 3 +SIK sp2_sp3_12 C48 N12 C46 C47 0.000 20.0 6 +SIK sp2_sp3_13 C48 N11 C47 C44 120.000 20.0 6 +SIK sp2_sp2_14 O12 C48 N11 C47 180.000 5.0 1 +SIK sp2_sp2_15 O12 C48 N12 C46 180.000 5.0 1 +SIK sp3_sp3_15 C5 C7 S1 C8 180.000 10.0 3 +SIK sp3_sp3_16 S1 C8 C9 C4 -60.000 10.0 3 +SIK sp3_sp3_17 C9 C8 S1 C7 60.000 10.0 3 +SIK sp3_sp3_18 C9 C4 C7 C5 180.000 10.0 3 +SIK sp3_sp3_19 C7 C4 C9 C8 -60.000 10.0 3 +SIK sp2_sp3_14 C10 N5 C4 C7 120.000 20.0 6 +SIK sp3_sp3_20 C6 C5 C7 C4 180.000 10.0 3 +SIK sp3_sp3_21 C7 C5 C6 C1 180.000 10.0 3 +SIK sp3_sp3_22 C2 C1 C6 C5 180.000 10.0 3 +SIK sp3_sp3_23 H55 O8 S3 C38 60.000 10.0 3 +SIK sp3_sp3_24 H18 O1 S2 C12 60.000 10.0 3 +SIK sp2_sp2_16 O4 C10 N5 C4 180.000 5.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SIK chir_1 C4 N5 C7 C9 positive +SIK chir_2 C11 N2 C12 C13 negative +SIK chir_3 C37 N10 C38 C36 negative +SIK chir_4 C44 S4 C47 C43 positive +SIK chir_5 C46 N12 C45 C47 negative +SIK chir_6 C47 N11 C44 C46 positive +SIK chir_7 C7 S1 C4 C5 positive +SIK chir_8 C9 N1 C8 C4 negative +SIK chir_9 S2 O5 O2 O1 both +SIK chir_10 S3 O10 O9 O8 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SIK plan-23 FE1 0.060 +SIK plan-23 N4 0.060 +SIK plan-23 C34 0.060 +SIK plan-23 C31 0.060 +SIK plan-24 FE1 0.060 +SIK plan-24 N8 0.060 +SIK plan-24 C29 0.060 +SIK plan-24 C26 0.060 +SIK plan-25 FE1 0.060 +SIK plan-25 N7 0.060 +SIK plan-25 C22 0.060 +SIK plan-25 C21 0.060 +SIK plan-26 FE1 0.060 +SIK plan-26 N6 0.060 +SIK plan-26 C17 0.060 +SIK plan-26 C16 0.060 +SIK plan-1 C15 0.020 +SIK plan-1 C16 0.020 +SIK plan-1 C17 0.020 +SIK plan-1 C18 0.020 +SIK plan-1 C19 0.020 +SIK plan-1 C20 0.020 +SIK plan-1 H23 0.020 +SIK plan-1 H24 0.020 +SIK plan-1 N6 0.020 +SIK plan-2 C20 0.020 +SIK plan-2 C21 0.020 +SIK plan-2 C22 0.020 +SIK plan-2 C23 0.020 +SIK plan-2 C24 0.020 +SIK plan-2 C25 0.020 +SIK plan-2 H26 0.020 +SIK plan-2 H27 0.020 +SIK plan-2 N7 0.020 +SIK plan-3 C25 0.020 +SIK plan-3 C26 0.020 +SIK plan-3 C27 0.020 +SIK plan-3 C28 0.020 +SIK plan-3 C29 0.020 +SIK plan-3 C30 0.020 +SIK plan-3 H28 0.020 +SIK plan-3 H29 0.020 +SIK plan-3 N8 0.020 +SIK plan-4 C15 0.020 +SIK plan-4 C30 0.020 +SIK plan-4 C31 0.020 +SIK plan-4 C32 0.020 +SIK plan-4 C33 0.020 +SIK plan-4 C34 0.020 +SIK plan-4 H31 0.020 +SIK plan-4 H32 0.020 +SIK plan-4 N4 0.020 +SIK plan-5 C10 0.020 +SIK plan-5 C9 0.020 +SIK plan-5 H1 0.020 +SIK plan-5 N1 0.020 +SIK plan-6 C2 0.020 +SIK plan-6 C3 0.020 +SIK plan-6 N2 0.020 +SIK plan-6 O3 0.020 +SIK plan-7 C10 0.020 +SIK plan-7 N1 0.020 +SIK plan-7 N5 0.020 +SIK plan-7 O4 0.020 +SIK plan-8 C11 0.020 +SIK plan-8 C13 0.020 +SIK plan-8 N3 0.020 +SIK plan-8 O6 0.020 +SIK plan-9 C14 0.020 +SIK plan-9 C15 0.020 +SIK plan-9 C16 0.020 +SIK plan-9 C34 0.020 +SIK plan-10 C17 0.020 +SIK plan-10 C20 0.020 +SIK plan-10 C21 0.020 +SIK plan-10 H25 0.020 +SIK plan-11 C22 0.020 +SIK plan-11 C25 0.020 +SIK plan-11 C26 0.020 +SIK plan-11 C35 0.020 +SIK plan-12 C29 0.020 +SIK plan-12 C30 0.020 +SIK plan-12 C31 0.020 +SIK plan-12 H30 0.020 +SIK plan-13 C36 0.020 +SIK plan-13 C37 0.020 +SIK plan-13 N9 0.020 +SIK plan-13 O7 0.020 +SIK plan-14 C39 0.020 +SIK plan-14 C40 0.020 +SIK plan-14 N10 0.020 +SIK plan-14 O11 0.020 +SIK plan-15 C48 0.020 +SIK plan-15 N11 0.020 +SIK plan-15 N12 0.020 +SIK plan-15 O12 0.020 +SIK plan-16 C37 0.020 +SIK plan-16 C39 0.020 +SIK plan-16 H39 0.020 +SIK plan-16 N10 0.020 +SIK plan-17 C47 0.020 +SIK plan-17 C48 0.020 +SIK plan-17 H54 0.020 +SIK plan-17 N11 0.020 +SIK plan-18 C46 0.020 +SIK plan-18 C48 0.020 +SIK plan-18 H53 0.020 +SIK plan-18 N12 0.020 +SIK plan-19 C11 0.020 +SIK plan-19 C3 0.020 +SIK plan-19 H6 0.020 +SIK plan-19 N2 0.020 +SIK plan-20 C13 0.020 +SIK plan-20 C14 0.020 +SIK plan-20 H12 0.020 +SIK plan-20 N3 0.020 +SIK plan-21 C10 0.020 +SIK plan-21 C4 0.020 +SIK plan-21 H17 0.020 +SIK plan-21 N5 0.020 +SIK plan-22 C35 0.020 +SIK plan-22 C36 0.020 +SIK plan-22 H35 0.020 +SIK plan-22 N9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SIK ring-1 N1 NO +SIK ring-1 C4 NO +SIK ring-1 C10 NO +SIK ring-1 C9 NO +SIK ring-1 N5 NO +SIK ring-2 C16 YES +SIK ring-2 C17 YES +SIK ring-2 C18 YES +SIK ring-2 C19 YES +SIK ring-2 N6 YES +SIK ring-3 C21 YES +SIK ring-3 C22 YES +SIK ring-3 C23 YES +SIK ring-3 C24 YES +SIK ring-3 N7 YES +SIK ring-4 C26 YES +SIK ring-4 C27 YES +SIK ring-4 C28 YES +SIK ring-4 C29 YES +SIK ring-4 N8 YES +SIK ring-5 C31 YES +SIK ring-5 C32 YES +SIK ring-5 C33 YES +SIK ring-5 C34 YES +SIK ring-5 N4 YES +SIK ring-6 C44 NO +SIK ring-6 C45 NO +SIK ring-6 C46 NO +SIK ring-6 C47 NO +SIK ring-6 S4 NO +SIK ring-7 C46 NO +SIK ring-7 C47 NO +SIK ring-7 C48 NO +SIK ring-7 N11 NO +SIK ring-7 N12 NO +SIK ring-8 C4 NO +SIK ring-8 C7 NO +SIK ring-8 C8 NO +SIK ring-8 C9 NO +SIK ring-8 S1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SIK acedrg 311 'dictionary generator' +SIK 'acedrg_database' 12 'data source' +SIK rdkit 2019.09.1 'Chemoinformatics tool' +SIK servalcat 0.4.93 'optimization tool' +SIK metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SIR.cif b/s/SIR.cif index c959dcc961..312f3472e0 100644 --- a/s/SIR.cif +++ b/s/SIR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SIR SIR "COBALT SIROHYDROCHLORIN" NON-POLYMER 98 62 . data_comp_SIR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,112 +20,112 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SIR CO CO CO CO 4.00 3.463 -40.138 -6.092 -SIR CHA CHA C C1 0 4.235 -41.026 -9.247 -SIR CHB CHB C C1 0 5.518 -42.580 -4.943 -SIR CHC CHC C C1 0 3.360 -38.733 -3.141 -SIR CHD CHD C C1 0 0.708 -38.489 -7.116 -SIR NA NA N NRD5 -1 4.814 -41.381 -6.926 -SIR C1A C1A C CR5 0 5.121 -41.422 -8.257 -SIR C2A C2A C CT 0 6.565 -41.894 -8.477 -SIR CMA CMA C CH3 0 6.813 -42.555 -9.856 -SIR CDA CDA C CH2 0 7.567 -40.698 -8.280 -SIR CEA CEA C C 0 7.395 -39.477 -9.176 -SIR O4A O4A O OC -1 8.092 -39.421 -10.212 -SIR O3A O3A O O 0 6.577 -38.610 -8.805 -SIR CAA CAA C CH2 0 6.383 -44.398 -7.419 -SIR CBA CBA C CH2 0 7.282 -45.321 -6.593 -SIR CCA CCA C C 0 6.875 -46.783 -6.647 -SIR O1A O1A O O 0 6.174 -47.232 -5.715 -SIR O2A O2A O OC -1 7.261 -47.464 -7.620 -SIR C4A C4A C CR5 0 5.629 -42.279 -6.295 -SIR NB NB N NRD5 -1 4.163 -40.643 -4.249 -SIR C2B C2B C CT 0 5.159 -41.941 -2.425 -SIR CMB CMB C CH3 0 4.850 -43.290 -1.728 -SIR CDB CDB C CH2 0 6.678 -41.585 -2.207 -SIR CEB CEB C C 0 7.233 -40.327 -2.862 -SIR O3B O3B O OC -1 7.098 -39.251 -2.243 -SIR O4B O4B O O 0 7.803 -40.455 -3.966 -SIR CAB CAB C CH2 0 3.874 -40.495 -0.553 -SIR CBB CBB C CH2 0 4.708 -39.465 0.194 -SIR CCB CCB C C 0 4.146 -39.147 1.565 -SIR O1B O1B O OC -1 3.262 -38.269 1.647 -SIR O2B O2B O O 0 4.594 -39.780 2.544 -SIR C4B C4B C CR5 0 3.951 -39.992 -3.130 -SIR NC NC N NRD5 -1 2.195 -38.823 -5.252 -SIR C1C C1C C CR5 0 2.390 -38.250 -4.038 -SIR C2C C2C C CR5 0 1.459 -37.239 -3.840 -SIR CDC CDC C CH2 0 1.337 -36.371 -2.619 -SIR CEC CEC C C 0 2.297 -35.188 -2.556 -SIR O3C O3C O OC -1 2.263 -34.364 -3.499 -SIR O4C O4C O O 0 3.064 -35.103 -1.568 -SIR C3C C3C C CR5 0 0.700 -37.174 -4.990 -SIR CAC CAC C CH2 0 -0.433 -36.224 -5.280 -SIR CBC CBC C CH2 0 -1.806 -36.780 -4.913 -SIR CCC CCC C C 0 -2.983 -35.930 -5.383 -SIR O1C O1C O O 0 -3.532 -35.177 -4.551 -SIR O2C O2C O OC -1 -3.337 -36.030 -6.576 -SIR C4C C4C C CR5 0 1.155 -38.173 -5.832 -SIR ND ND N NRD5 -1 2.614 -39.760 -7.908 -SIR C1D C1D C CR5 0 1.387 -39.200 -8.114 -SIR C2D C2D C CR5 0 0.974 -39.441 -9.413 -SIR CAD CAD C CH2 0 -0.336 -38.997 -10.012 -SIR CBD CBD C CH2 0 -1.502 -39.941 -9.729 -SIR CCD CCD C C 0 -2.878 -39.358 -10.039 -SIR O1D O1D O O 0 -3.420 -39.675 -11.119 -SIR O2D O2D O OC -1 -3.394 -38.594 -9.196 -SIR C3D C3D C CR5 0 1.980 -40.164 -10.028 -SIR CDD CDD C CH2 0 2.003 -40.683 -11.438 -SIR CED CED C C 0 1.605 -42.146 -11.603 -SIR C3B C3B C CR5 0 4.285 -40.759 -1.977 -SIR O4D O4D O OC -1 0.480 -42.495 -11.177 -SIR C1B C1B C CH1 0 4.575 -42.009 -3.896 -SIR O3D O3D O O 0 2.423 -42.921 -12.154 -SIR C3A C3A C CH1 0 6.665 -42.873 -7.250 -SIR C4D C4D C CR5 0 2.987 -40.332 -9.085 -SIR HHA HHA H H 0 4.471 -41.225 -10.138 -SIR HHB HHB H H 0 6.115 -43.238 -4.619 -SIR HHC HHC H H 0 3.500 -38.203 -2.366 -SIR HHD HHD H H 0 -0.130 -38.121 -7.357 -SIR HMA1 HMA1 H H 0 7.672 -43.020 -9.850 -SIR HMA2 HMA2 H H 0 6.826 -41.872 -10.554 -SIR HMA3 HMA3 H H 0 6.099 -43.188 -10.057 -SIR HDA1 HDA1 H H 0 8.474 -41.035 -8.400 -SIR HDA2 HDA2 H H 0 7.502 -40.391 -7.358 -SIR HAA1 HAA1 H H 0 5.446 -44.577 -7.173 -SIR HAA2 HAA2 H H 0 6.485 -44.652 -8.356 -SIR HBA1 HBA1 H H 0 7.271 -45.030 -5.656 -SIR HBA2 HBA2 H H 0 8.204 -45.241 -6.917 -SIR HMB1 HMB1 H H 0 3.887 -43.462 -1.746 -SIR HMB2 HMB2 H H 0 5.150 -43.260 -0.798 -SIR HMB3 HMB3 H H 0 5.315 -44.016 -2.191 -SIR HDB1 HDB1 H H 0 7.214 -42.339 -2.515 -SIR HDB2 HDB2 H H 0 6.831 -41.506 -1.247 -SIR HAB1 HAB1 H H 0 2.945 -40.184 -0.553 -SIR HAB2 HAB2 H H 0 3.899 -41.328 -0.043 -SIR HBB1 HBB1 H H 0 4.755 -38.632 -0.322 -SIR HBB2 HBB2 H H 0 5.627 -39.792 0.305 -SIR HDC1 HDC1 H H 0 1.489 -36.928 -1.822 -SIR HDC2 HDC2 H H 0 0.420 -36.022 -2.559 -SIR HAC1 HAC1 H H 0 -0.431 -35.999 -6.236 -SIR HAC2 HAC2 H H 0 -0.292 -35.383 -4.792 -SIR HBC1 HBC1 H H 0 -1.857 -36.873 -3.934 -SIR HBC2 HBC2 H H 0 -1.896 -37.681 -5.300 -SIR HAD1 HAD1 H H 0 -0.242 -38.899 -10.984 -SIR HAD2 HAD2 H H 0 -0.565 -38.106 -9.669 -SIR HBD1 HBD1 H H 0 -1.478 -40.197 -8.778 -SIR HBD2 HBD2 H H 0 -1.382 -40.761 -10.260 -SIR HDD1 HDD1 H H 0 2.911 -40.573 -11.799 -SIR HDD2 HDD2 H H 0 1.403 -40.141 -11.997 -SIR H1B H1B H H 0 3.774 -42.590 -3.922 -SIR H3A H3A H H 0 7.547 -42.764 -6.807 +SIR CO CO CO CO 2.00 3.470 -40.063 -6.036 +SIR CHA CHA C C1 0 4.501 -40.762 -9.193 +SIR CHB CHB C C1 0 5.798 -42.193 -4.810 +SIR CHC CHC C C1 0 2.816 -38.955 -2.909 +SIR CHD CHD C C1 0 0.704 -38.505 -7.237 +SIR NA NA N NRD5 -1 4.848 -41.298 -6.846 +SIR C1A C1A C CR5 0 5.200 -41.388 -8.174 +SIR C2A C2A C CT 0 6.469 -42.233 -8.375 +SIR CMA CMA C CH3 0 6.493 -43.010 -9.715 +SIR CDA CDA C CH2 0 7.766 -41.348 -8.259 +SIR CEA CEA C C 0 7.904 -40.164 -9.207 +SIR O4A O4A O OC -1 8.551 -40.343 -10.261 +SIR O3A O3A O O 0 7.367 -39.092 -8.858 +SIR CAA CAA C CH2 0 5.499 -44.468 -7.172 +SIR CBA CBA C CH2 0 5.829 -45.525 -6.116 +SIR CCA CCA C C 0 4.870 -46.701 -6.111 +SIR O1A O1A O O 0 3.911 -46.673 -5.311 +SIR O2A O2A O OC -1 5.087 -47.639 -6.906 +SIR C4A C4A C CR5 0 5.634 -42.174 -6.172 +SIR NB NB N NRD5 1 4.312 -40.412 -4.182 +SIR C2B C2B C CT 0 5.616 -41.386 -2.350 +SIR CMB CMB C CH3 0 4.963 -42.651 -1.747 +SIR CDB CDB C CH2 0 7.185 -41.469 -2.095 +SIR CEB CEB C C 0 8.164 -40.728 -3.006 +SIR O3B O3B O OC -1 8.357 -39.502 -2.875 +SIR O4B O4B O O 0 8.774 -41.424 -3.847 +SIR CAB CAB C CH2 0 5.595 -38.840 -1.365 +SIR CBB CBB C CH2 0 5.013 -38.113 -0.149 +SIR CCB CCB C C 0 5.265 -38.812 1.177 +SIR O1B O1B O OC -1 4.363 -39.545 1.635 +SIR O2B O2B O O 0 6.362 -38.621 1.742 +SIR C4B C4B C CR5 0 3.926 -39.795 -3.029 +SIR NC NC N NRD5 1 1.994 -38.917 -5.221 +SIR C1C C1C C CR5 0 1.885 -38.544 -3.916 +SIR C2C C2C C CR5 0 0.761 -37.744 -3.744 +SIR CDC CDC C CH2 0 0.275 -37.115 -2.468 +SIR CEC CEC C C 0 0.812 -35.717 -2.182 +SIR O3C O3C O OC -1 0.423 -34.782 -2.920 +SIR O4C O4C O O 0 1.611 -35.577 -1.226 +SIR C3C C3C C CR5 0 0.173 -37.618 -4.981 +SIR CAC CAC C CH2 0 -1.076 -36.839 -5.308 +SIR CBC CBC C CH2 0 -2.358 -37.665 -5.254 +SIR CCC CCC C C 0 -3.642 -36.843 -5.185 +SIR O1C O1C O O 0 -4.115 -36.590 -4.057 +SIR O2C O2C O OC -1 -4.153 -36.464 -6.259 +SIR C4C C4C C CR5 0 0.929 -38.361 -5.868 +SIR ND ND N NRD5 -1 2.713 -39.677 -7.908 +SIR C1D C1D C CR5 0 1.534 -39.063 -8.209 +SIR C2D C2D C CR5 0 1.334 -39.061 -9.579 +SIR CAD CAD C CH2 0 0.141 -38.480 -10.296 +SIR CBD CBD C CH2 0 -1.047 -39.431 -10.411 +SIR CCD CCD C C 0 -2.371 -38.755 -10.754 +SIR O1D O1D O O 0 -2.658 -38.607 -11.961 +SIR O2D O2D O OC -1 -3.102 -38.384 -9.811 +SIR C3D C3D C CR5 0 2.417 -39.702 -10.143 +SIR CDD CDD C CH2 0 2.662 -39.977 -11.601 +SIR CED CED C C 0 2.297 -41.381 -12.071 +SIR C3B C3B C CH1 0 4.834 -40.115 -1.843 +SIR O4D O4D O OC -1 1.125 -41.776 -11.874 +SIR C1B C1B C CR5 0 5.259 -41.345 -3.853 +SIR O3D O3D O O 0 3.188 -42.065 -12.628 +SIR C3A C3A C CH1 0 6.332 -43.153 -7.110 +SIR C4D C4D C CR5 0 3.263 -40.050 -9.097 +SIR HHA HHA H H 0 4.914 -40.743 -10.041 +SIR HHB HHB H H 0 6.339 -42.896 -4.483 +SIR HHC HHC H H 0 2.640 -38.622 -2.044 +SIR HHD HHD H H 0 -0.146 -38.218 -7.540 +SIR HMA1 HMA1 H H 0 7.188 -43.698 -9.684 +SIR HMA2 HMA2 H H 0 6.683 -42.398 -10.452 +SIR HMA3 HMA3 H H 0 5.627 -43.430 -9.873 +SIR HDA1 HDA1 H H 0 8.542 -41.925 -8.383 +SIR HDA2 HDA2 H H 0 7.823 -40.997 -7.351 +SIR HAA1 HAA1 H H 0 4.543 -44.238 -7.092 +SIR HAA2 HAA2 H H 0 5.620 -44.887 -8.048 +SIR HBA1 HBA1 H H 0 5.818 -45.111 -5.227 +SIR HBA2 HBA2 H H 0 6.737 -45.861 -6.275 +SIR HMB1 HMB1 H H 0 4.001 -42.644 -1.925 +SIR HMB2 HMB2 H H 0 5.111 -42.671 -0.780 +SIR HMB3 HMB3 H H 0 5.353 -43.452 -2.150 +SIR HDB1 HDB1 H H 0 7.438 -42.409 -2.128 +SIR HDB2 HDB2 H H 0 7.356 -41.183 -1.180 +SIR HAB1 HAB1 H H 0 6.512 -39.077 -1.143 +SIR HAB2 HAB2 H H 0 5.636 -38.201 -2.114 +SIR HBB1 HBB1 H H 0 4.045 -38.006 -0.267 +SIR HBB2 HBB2 H H 0 5.404 -37.214 -0.103 +SIR HDC1 HDC1 H H 0 0.520 -37.695 -1.713 +SIR HDC2 HDC2 H H 0 -0.707 -37.065 -2.486 +SIR HAC1 HAC1 H H 0 -0.991 -36.451 -6.207 +SIR HAC2 HAC2 H H 0 -1.165 -36.081 -4.690 +SIR HBC1 HBC1 H H 0 -2.322 -38.256 -4.467 +SIR HBC2 HBC2 H H 0 -2.397 -38.240 -6.054 +SIR HAD1 HAD1 H H 0 0.403 -38.195 -11.198 +SIR HAD2 HAD2 H H 0 -0.153 -37.667 -9.830 +SIR HBD1 HBD1 H H 0 -1.153 -39.911 -9.557 +SIR HBD2 HBD2 H H 0 -0.850 -40.102 -11.104 +SIR HDD1 HDD1 H H 0 3.615 -39.829 -11.794 +SIR HDD2 HDD2 H H 0 2.155 -39.334 -12.146 +SIR H H H H 0 4.207 -40.382 -1.120 +SIR H3A H3A H H 0 7.233 -43.364 -6.744 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type SIR CHA C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) -SIR CHB C(C[5]C[5]N[5]H)(C[5]C[5]N[5])(H) +SIR CHB C(C[5]C[5]N[5])2(H) SIR CHC C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) SIR CHD C(C[5a]C[5a]N[5a])2(H) SIR NA N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} @@ -143,19 +142,19 @@ SIR CCA C(CCHH)(O)2 SIR O1A O(CCO) SIR O2A O(CCO) SIR C4A C[5](C[5]C[5]CH)(N[5]C[5])(CC[5]H){1|C<3>,2|C<4>} -SIR NB N[5](C[5]C[5]CH)(C[5]C[5]C){3|C<4>} -SIR C2B C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(CH3){1|C<3>} +SIR NB N[5](C[5]C[5]C)2{1|H<1>,3|C<4>} +SIR C2B C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|C<3>} SIR CMB C(C[5]C[5]2C)(H)3 SIR CDB C(C[5]C[5]2C)(COO)(H)2 SIR CEB C(CC[5]HH)(O)2 SIR O3B O(CCO) SIR O4B O(CCO) -SIR CAB C(C[5]C[5]2)(CCHH)(H)2 +SIR CAB C(C[5]C[5]2H)(CCHH)(H)2 SIR CBB C(CC[5]HH)(COO)(H)2 SIR CCB C(CCHH)(O)2 SIR O1B O(CCO) SIR O2B O(CCO) -SIR C4B C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]H){1|C<3>,1|H<1>,2|C<4>} +SIR C4B C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,2|C<4>} SIR NC N[5a](C[5a]C[5a]C)2{2|C<4>} SIR C1C C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} SIR C2C C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} @@ -181,9 +180,9 @@ SIR O2D O(CCO) SIR C3D C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} SIR CDD C(C[5a]C[5a]2)(COO)(H)2 SIR CED C(CC[5a]HH)(O)2 -SIR C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH){1|C<3>,1|H<1>} +SIR C3B C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} SIR O4D O(CCO) -SIR C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H)(H){1|C<3>,1|C<4>} +SIR C1B C[5](C[5]C[5]CC)(N[5]C[5])(CC[5]H){1|C<3>,1|C<4>,1|H<1>} SIR O3D O(CCO) SIR C3A C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|C<3>} SIR C4D C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){1|C<3>,1|C<4>} @@ -221,7 +220,7 @@ SIR HBD1 H(CCCH) SIR HBD2 H(CCCH) SIR HDD1 H(CC[5a]CH) SIR HDD2 H(CC[5a]CH) -SIR H1B H(C[5]C[5]N[5]C) +SIR H H(C[5]C[5]2C) SIR H3A H(C[5]C[5]2C) loop_ @@ -234,20 +233,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SIR NA CO SING n 1.87 0.05 1.87 0.05 -SIR NB CO SING n 1.87 0.05 1.87 0.05 -SIR NC CO SING n 1.87 0.05 1.87 0.05 -SIR ND CO SING n 1.87 0.05 1.87 0.05 +SIR NA CO SINGLE n 1.87 0.05 1.87 0.05 +SIR NB CO SINGLE n 1.87 0.05 1.87 0.05 +SIR NC CO SINGLE n 1.87 0.05 1.87 0.05 +SIR ND CO SINGLE n 1.87 0.05 1.87 0.05 SIR CHA C1A DOUBLE n 1.381 0.0136 1.381 0.0136 SIR CHA C4D SINGLE n 1.435 0.0190 1.435 0.0190 -SIR CHB C4A DOUBLE n 1.377 0.0200 1.377 0.0200 -SIR CHB C1B SINGLE n 1.511 0.0200 1.511 0.0200 -SIR CHC C4B SINGLE n 1.391 0.0200 1.391 0.0200 -SIR CHC C1C DOUBLE n 1.411 0.0200 1.411 0.0200 +SIR CHB C4A DOUBLE n 1.369 0.0200 1.369 0.0200 +SIR CHB C1B SINGLE n 1.369 0.0200 1.369 0.0200 +SIR CHC C4B DOUBLE n 1.393 0.0200 1.393 0.0200 +SIR CHC C1C SINGLE n 1.435 0.0190 1.435 0.0190 SIR CHD C4C DOUBLE n 1.393 0.0200 1.393 0.0200 SIR CHD C1D SINGLE n 1.393 0.0200 1.393 0.0200 SIR NA C1A SINGLE n 1.366 0.0200 1.366 0.0200 -SIR NA C4A SINGLE n 1.357 0.0200 1.357 0.0200 +SIR NA C4A SINGLE n 1.355 0.0191 1.355 0.0191 SIR C1A C2A SINGLE n 1.524 0.0126 1.524 0.0126 SIR C2A CMA SINGLE n 1.535 0.0100 1.535 0.0100 SIR C2A CDA SINGLE n 1.549 0.0142 1.549 0.0142 @@ -261,22 +260,22 @@ SIR CBA CCA SINGLE n 1.518 0.0135 1.518 0.0135 SIR CCA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 SIR CCA O2A SINGLE n 1.249 0.0161 1.249 0.0161 SIR C4A C3A SINGLE n 1.518 0.0114 1.518 0.0114 -SIR NB C4B SINGLE n 1.301 0.0200 1.301 0.0200 -SIR NB C1B SINGLE n 1.468 0.0118 1.468 0.0118 -SIR C2B CMB SINGLE n 1.524 0.0145 1.524 0.0145 -SIR C2B CDB SINGLE n 1.549 0.0151 1.549 0.0151 -SIR C2B C3B SINGLE n 1.519 0.0156 1.519 0.0156 -SIR C2B C1B SINGLE n 1.551 0.0175 1.551 0.0175 +SIR NB C4B SINGLE n 1.365 0.0200 1.365 0.0200 +SIR NB C1B DOUBLE n 1.357 0.0200 1.357 0.0200 +SIR C2B CMB SINGLE n 1.535 0.0100 1.535 0.0100 +SIR C2B CDB SINGLE n 1.549 0.0142 1.549 0.0142 +SIR C2B C3B SINGLE n 1.555 0.0100 1.555 0.0100 +SIR C2B C1B SINGLE n 1.524 0.0126 1.524 0.0126 SIR CDB CEB SINGLE n 1.518 0.0135 1.518 0.0135 SIR CEB O3B SINGLE n 1.249 0.0161 1.249 0.0161 SIR CEB O4B DOUBLE n 1.249 0.0161 1.249 0.0161 -SIR CAB CBB SINGLE n 1.519 0.0200 1.519 0.0200 -SIR CAB C3B SINGLE n 1.493 0.0106 1.493 0.0106 -SIR CBB CCB SINGLE n 1.515 0.0121 1.515 0.0121 +SIR CAB CBB SINGLE n 1.526 0.0118 1.526 0.0118 +SIR CAB C3B SINGLE n 1.544 0.0100 1.544 0.0100 +SIR CBB CCB SINGLE n 1.518 0.0135 1.518 0.0135 SIR CCB O1B SINGLE n 1.249 0.0161 1.249 0.0161 SIR CCB O2B DOUBLE n 1.249 0.0161 1.249 0.0161 -SIR C4B C3B DOUBLE n 1.398 0.0200 1.398 0.0200 -SIR NC C1C SINGLE y 1.350 0.0200 1.350 0.0200 +SIR C4B C3B SINGLE n 1.518 0.0114 1.518 0.0114 +SIR NC C1C DOUBLE y 1.350 0.0200 1.350 0.0200 SIR NC C4C SINGLE y 1.350 0.0200 1.350 0.0200 SIR C1C C2C SINGLE y 1.385 0.0129 1.385 0.0129 SIR C2C CDC SINGLE n 1.498 0.0100 1.498 0.0100 @@ -305,8 +304,8 @@ SIR CDD CED SINGLE n 1.524 0.0124 1.524 0.0124 SIR CED O3D DOUBLE n 1.253 0.0138 1.253 0.0138 SIR CED O4D SINGLE n 1.253 0.0138 1.253 0.0138 SIR CHA HHA SINGLE n 1.085 0.0150 0.944 0.0100 -SIR CHB HHB SINGLE n 1.085 0.0150 0.945 0.0200 -SIR CHC HHC SINGLE n 1.085 0.0150 0.953 0.0193 +SIR CHB HHB SINGLE n 1.085 0.0150 0.943 0.0200 +SIR CHC HHC SINGLE n 1.085 0.0150 0.944 0.0100 SIR CHD HHD SINGLE n 1.085 0.0150 0.948 0.0107 SIR CMA HMA1 SINGLE n 1.092 0.0100 0.976 0.0200 SIR CMA HMA2 SINGLE n 1.092 0.0100 0.976 0.0200 @@ -322,10 +321,10 @@ SIR CMB HMB2 SINGLE n 1.092 0.0100 0.976 0.0200 SIR CMB HMB3 SINGLE n 1.092 0.0100 0.976 0.0200 SIR CDB HDB1 SINGLE n 1.092 0.0100 0.974 0.0127 SIR CDB HDB2 SINGLE n 1.092 0.0100 0.974 0.0127 -SIR CAB HAB1 SINGLE n 1.092 0.0100 0.980 0.0162 -SIR CAB HAB2 SINGLE n 1.092 0.0100 0.980 0.0162 -SIR CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0111 -SIR CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0111 +SIR CAB HAB1 SINGLE n 1.092 0.0100 0.985 0.0191 +SIR CAB HAB2 SINGLE n 1.092 0.0100 0.985 0.0191 +SIR CBB HBB1 SINGLE n 1.092 0.0100 0.981 0.0172 +SIR CBB HBB2 SINGLE n 1.092 0.0100 0.981 0.0172 SIR CDC HDC1 SINGLE n 1.092 0.0100 0.984 0.0100 SIR CDC HDC2 SINGLE n 1.092 0.0100 0.984 0.0100 SIR CAC HAC1 SINGLE n 1.092 0.0100 0.983 0.0149 @@ -338,7 +337,7 @@ SIR CBD HBD1 SINGLE n 1.092 0.0100 0.985 0.0125 SIR CBD HBD2 SINGLE n 1.092 0.0100 0.985 0.0125 SIR CDD HDD1 SINGLE n 1.092 0.0100 0.984 0.0100 SIR CDD HDD2 SINGLE n 1.092 0.0100 0.984 0.0100 -SIR C1B H1B SINGLE n 1.092 0.0100 0.989 0.0127 +SIR C3B H SINGLE n 1.092 0.0100 0.993 0.0100 SIR C3A H3A SINGLE n 1.092 0.0100 0.993 0.0100 loop_ @@ -348,196 +347,204 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SIR C1A CHA C4D 126.159 3.00 -SIR C1A CHA HHA 116.964 1.50 -SIR C4D CHA HHA 116.878 3.00 -SIR C4A CHB C1B 126.760 3.00 -SIR C4A CHB HHB 116.717 3.00 -SIR C1B CHB HHB 116.523 2.54 -SIR C4B CHC C1C 127.798 1.50 -SIR C4B CHC HHC 116.242 1.50 -SIR C1C CHC HHC 115.960 3.00 -SIR C4C CHD C1D 124.237 3.00 -SIR C4C CHD HHD 117.882 3.00 -SIR C1D CHD HHD 117.882 3.00 -SIR C1A NA C4A 108.742 1.50 -SIR CHA C1A NA 124.805 1.50 -SIR CHA C1A C2A 122.016 2.57 -SIR NA C1A C2A 113.179 1.50 -SIR C1A C2A CMA 110.864 1.70 -SIR C1A C2A CDA 111.549 3.00 -SIR C1A C2A C3A 103.889 3.00 -SIR CMA C2A CDA 110.533 1.50 -SIR CMA C2A C3A 111.605 1.50 -SIR CDA C2A C3A 107.876 3.00 -SIR C2A CMA HMA1 109.463 1.50 -SIR C2A CMA HMA2 109.463 1.50 -SIR C2A CMA HMA3 109.463 1.50 -SIR HMA1 CMA HMA2 109.332 1.58 -SIR HMA1 CMA HMA3 109.332 1.58 -SIR HMA2 CMA HMA3 109.332 1.58 -SIR C2A CDA CEA 112.827 3.00 -SIR C2A CDA HDA1 108.553 1.50 -SIR C2A CDA HDA2 108.553 1.50 -SIR CEA CDA HDA1 108.667 1.50 -SIR CEA CDA HDA2 108.667 1.50 -SIR HDA1 CDA HDA2 107.489 1.50 -SIR CDA CEA O3A 117.000 3.00 -SIR CDA CEA O4A 117.000 3.00 -SIR O3A CEA O4A 125.999 3.00 -SIR CBA CAA C3A 112.683 3.00 -SIR CBA CAA HAA1 108.901 1.50 -SIR CBA CAA HAA2 108.901 1.50 -SIR C3A CAA HAA1 108.813 1.50 -SIR C3A CAA HAA2 108.813 1.50 -SIR HAA1 CAA HAA2 107.711 1.50 -SIR CAA CBA CCA 113.560 3.00 -SIR CAA CBA HBA1 108.907 1.50 -SIR CAA CBA HBA2 108.907 1.50 -SIR CCA CBA HBA1 108.600 1.50 -SIR CCA CBA HBA2 108.600 1.50 -SIR HBA1 CBA HBA2 107.539 1.50 -SIR CBA CCA O1A 118.035 1.95 -SIR CBA CCA O2A 118.035 1.95 -SIR O1A CCA O2A 123.930 1.82 -SIR CHB C4A NA 123.471 3.00 -SIR CHB C4A C3A 124.795 3.00 -SIR NA C4A C3A 111.733 1.78 -SIR C4B NB C1B 108.128 3.00 -SIR CMB C2B CDB 110.533 1.50 -SIR CMB C2B C3B 110.412 3.00 -SIR CMB C2B C1B 113.530 3.00 -SIR CDB C2B C3B 111.549 3.00 -SIR CDB C2B C1B 113.530 3.00 -SIR C3B C2B C1B 103.889 3.00 -SIR C2B CMB HMB1 109.520 1.50 -SIR C2B CMB HMB2 109.520 1.50 -SIR C2B CMB HMB3 109.520 1.50 -SIR HMB1 CMB HMB2 109.332 1.58 -SIR HMB1 CMB HMB3 109.332 1.58 -SIR HMB2 CMB HMB3 109.332 1.58 -SIR C2B CDB CEB 112.827 3.00 -SIR C2B CDB HDB1 108.553 1.50 -SIR C2B CDB HDB2 108.553 1.50 -SIR CEB CDB HDB1 108.667 1.50 -SIR CEB CDB HDB2 108.667 1.50 -SIR HDB1 CDB HDB2 107.489 1.50 -SIR CDB CEB O3B 117.000 3.00 -SIR CDB CEB O4B 117.000 3.00 -SIR O3B CEB O4B 125.999 3.00 -SIR CBB CAB C3B 113.455 3.00 -SIR CBB CAB HAB1 109.251 3.00 -SIR CBB CAB HAB2 109.251 3.00 -SIR C3B CAB HAB1 108.737 1.50 -SIR C3B CAB HAB2 108.737 1.50 -SIR HAB1 CAB HAB2 107.902 2.14 -SIR CAB CBB CCB 113.745 3.00 -SIR CAB CBB HBB1 111.034 3.00 -SIR CAB CBB HBB2 111.034 3.00 -SIR CCB CBB HBB1 108.600 1.50 -SIR CCB CBB HBB2 108.600 1.50 -SIR HBB1 CBB HBB2 107.539 1.50 -SIR CBB CCB O1B 118.035 1.95 -SIR CBB CCB O2B 118.035 1.95 -SIR O1B CCB O2B 123.930 1.82 -SIR CHC C4B NB 123.549 3.00 -SIR CHC C4B C3B 126.310 3.00 -SIR NB C4B C3B 110.141 3.00 -SIR C1C NC C4C 105.249 3.00 -SIR CHC C1C NC 122.751 3.00 -SIR CHC C1C C2C 128.506 3.00 -SIR NC C1C C2C 108.743 1.50 -SIR C1C C2C CDC 127.313 3.00 -SIR C1C C2C C3C 108.632 3.00 -SIR CDC C2C C3C 124.054 3.00 -SIR C2C CDC CEC 115.773 1.50 -SIR C2C CDC HDC1 108.892 1.50 -SIR C2C CDC HDC2 108.892 1.50 -SIR CEC CDC HDC1 108.334 1.50 -SIR CEC CDC HDC2 108.334 1.50 -SIR HDC1 CDC HDC2 107.858 1.50 -SIR CDC CEC O3C 117.724 3.00 -SIR CDC CEC O4C 117.716 3.00 -SIR O3C CEC O4C 124.544 2.16 -SIR C2C C3C CAC 125.352 3.00 -SIR C2C C3C C4C 108.632 3.00 -SIR CAC C3C C4C 126.016 3.00 -SIR C3C CAC CBC 113.932 3.00 -SIR C3C CAC HAC1 109.001 1.50 -SIR C3C CAC HAC2 109.001 1.50 -SIR CBC CAC HAC1 108.631 1.50 -SIR CBC CAC HAC2 108.631 1.50 -SIR HAC1 CAC HAC2 107.419 2.31 -SIR CAC CBC CCC 114.716 3.00 -SIR CAC CBC HBC1 108.790 1.50 -SIR CAC CBC HBC2 108.790 1.50 -SIR CCC CBC HBC1 108.586 1.50 -SIR CCC CBC HBC2 108.586 1.50 -SIR HBC1 CBC HBC2 107.505 1.50 -SIR CBC CCC O1C 117.968 3.00 -SIR CBC CCC O2C 117.968 3.00 -SIR O1C CCC O2C 124.063 1.82 -SIR CHD C4C NC 122.751 3.00 -SIR CHD C4C C3C 128.506 3.00 -SIR NC C4C C3C 108.743 1.50 -SIR C1D ND C4D 105.249 3.00 -SIR CHD C1D ND 122.751 3.00 -SIR CHD C1D C2D 128.506 3.00 -SIR ND C1D C2D 108.743 1.50 -SIR C1D C2D CAD 126.016 3.00 -SIR C1D C2D C3D 108.632 3.00 -SIR CAD C2D C3D 125.352 3.00 -SIR C2D CAD CBD 113.932 3.00 -SIR C2D CAD HAD1 109.001 1.50 -SIR C2D CAD HAD2 109.001 1.50 -SIR CBD CAD HAD1 108.631 1.50 -SIR CBD CAD HAD2 108.631 1.50 -SIR HAD1 CAD HAD2 107.419 2.31 -SIR CAD CBD CCD 114.716 3.00 -SIR CAD CBD HBD1 108.790 1.50 -SIR CAD CBD HBD2 108.790 1.50 -SIR CCD CBD HBD1 108.586 1.50 -SIR CCD CBD HBD2 108.586 1.50 -SIR HBD1 CBD HBD2 107.505 1.50 -SIR CBD CCD O1D 117.968 3.00 -SIR CBD CCD O2D 117.968 3.00 -SIR O1D CCD O2D 124.063 1.82 -SIR C2D C3D CDD 124.054 3.00 -SIR C2D C3D C4D 108.632 3.00 -SIR CDD C3D C4D 127.313 3.00 -SIR C3D CDD CED 115.773 1.50 -SIR C3D CDD HDD1 108.892 1.50 -SIR C3D CDD HDD2 108.892 1.50 -SIR CED CDD HDD1 108.334 1.50 -SIR CED CDD HDD2 108.334 1.50 -SIR HDD1 CDD HDD2 107.858 1.50 -SIR CDD CED O3D 117.724 3.00 -SIR CDD CED O4D 117.716 3.00 -SIR O3D CED O4D 124.544 2.16 -SIR C2B C3B CAB 121.937 1.50 -SIR C2B C3B C4B 110.239 3.00 -SIR CAB C3B C4B 127.824 3.00 -SIR CHB C1B NB 111.213 3.00 -SIR CHB C1B C2B 112.316 3.00 -SIR CHB C1B H1B 109.358 2.72 -SIR NB C1B C2B 104.755 3.00 -SIR NB C1B H1B 109.794 1.50 -SIR C2B C1B H1B 110.537 1.75 -SIR C2A C3A CAA 114.479 1.67 -SIR C2A C3A C4A 103.889 3.00 -SIR C2A C3A H3A 110.439 1.50 -SIR CAA C3A C4A 111.549 3.00 -SIR CAA C3A H3A 109.515 1.50 -SIR C4A C3A H3A 111.033 3.00 -SIR CHA C4D ND 122.751 3.00 -SIR CHA C4D C3D 128.506 3.00 -SIR ND C4D C3D 108.743 1.50 -SIR NA CO ND 90.065 6.121 -SIR NA CO NB 90.065 6.121 -SIR NA CO NC 180.0 9.02 -SIR ND CO NB 180.0 9.02 -SIR ND CO NC 90.065 6.121 -SIR NB CO NC 90.065 6.121 +SIR CO NA C1A 125.6290 5.0 +SIR CO NA C4A 125.6290 5.0 +SIR CO NB C4B 125.6290 5.0 +SIR CO NB C1B 125.6290 5.0 +SIR CO NC C1C 127.3755 5.0 +SIR CO NC C4C 127.3755 5.0 +SIR CO ND C1D 127.3755 5.0 +SIR CO ND C4D 127.3755 5.0 +SIR C1A CHA C4D 126.159 3.00 +SIR C1A CHA HHA 116.964 1.50 +SIR C4D CHA HHA 116.878 3.00 +SIR C4A CHB C1B 124.283 3.00 +SIR C4A CHB HHB 117.859 2.75 +SIR C1B CHB HHB 117.859 2.75 +SIR C4B CHC C1C 126.280 3.00 +SIR C4B CHC HHC 116.721 1.50 +SIR C1C CHC HHC 116.999 3.00 +SIR C4C CHD C1D 124.237 3.00 +SIR C4C CHD HHD 117.882 3.00 +SIR C1D CHD HHD 117.882 3.00 +SIR C1A NA C4A 108.742 1.50 +SIR CHA C1A NA 124.805 1.50 +SIR CHA C1A C2A 122.016 2.57 +SIR NA C1A C2A 113.179 1.50 +SIR C1A C2A CMA 110.864 1.70 +SIR C1A C2A CDA 111.549 3.00 +SIR C1A C2A C3A 103.889 3.00 +SIR CMA C2A CDA 110.533 1.50 +SIR CMA C2A C3A 111.605 1.50 +SIR CDA C2A C3A 107.876 3.00 +SIR C2A CMA HMA1 109.463 1.50 +SIR C2A CMA HMA2 109.463 1.50 +SIR C2A CMA HMA3 109.463 1.50 +SIR HMA1 CMA HMA2 109.332 1.58 +SIR HMA1 CMA HMA3 109.332 1.58 +SIR HMA2 CMA HMA3 109.332 1.58 +SIR C2A CDA CEA 112.827 3.00 +SIR C2A CDA HDA1 108.553 1.50 +SIR C2A CDA HDA2 108.553 1.50 +SIR CEA CDA HDA1 108.667 1.50 +SIR CEA CDA HDA2 108.667 1.50 +SIR HDA1 CDA HDA2 107.489 1.50 +SIR CDA CEA O3A 117.000 3.00 +SIR CDA CEA O4A 117.000 3.00 +SIR O3A CEA O4A 125.999 3.00 +SIR CBA CAA C3A 112.683 3.00 +SIR CBA CAA HAA1 108.901 1.50 +SIR CBA CAA HAA2 108.901 1.50 +SIR C3A CAA HAA1 108.813 1.50 +SIR C3A CAA HAA2 108.813 1.50 +SIR HAA1 CAA HAA2 107.711 1.50 +SIR CAA CBA CCA 113.560 3.00 +SIR CAA CBA HBA1 108.907 1.50 +SIR CAA CBA HBA2 108.907 1.50 +SIR CCA CBA HBA1 108.600 1.50 +SIR CCA CBA HBA2 108.600 1.50 +SIR HBA1 CBA HBA2 107.539 1.50 +SIR CBA CCA O1A 118.035 1.95 +SIR CBA CCA O2A 118.035 1.95 +SIR O1A CCA O2A 123.930 1.82 +SIR CHB C4A NA 123.425 3.00 +SIR CHB C4A C3A 123.392 3.00 +SIR NA C4A C3A 113.183 1.78 +SIR C4B NB C1B 108.742 1.50 +SIR CMB C2B CDB 110.533 1.50 +SIR CMB C2B C3B 111.605 1.50 +SIR CMB C2B C1B 110.864 1.70 +SIR CDB C2B C3B 107.876 3.00 +SIR CDB C2B C1B 111.549 3.00 +SIR C3B C2B C1B 103.889 3.00 +SIR C2B CMB HMB1 109.463 1.50 +SIR C2B CMB HMB2 109.463 1.50 +SIR C2B CMB HMB3 109.463 1.50 +SIR HMB1 CMB HMB2 109.332 1.58 +SIR HMB1 CMB HMB3 109.332 1.58 +SIR HMB2 CMB HMB3 109.332 1.58 +SIR C2B CDB CEB 112.827 3.00 +SIR C2B CDB HDB1 108.553 1.50 +SIR C2B CDB HDB2 108.553 1.50 +SIR CEB CDB HDB1 108.667 1.50 +SIR CEB CDB HDB2 108.667 1.50 +SIR HDB1 CDB HDB2 107.489 1.50 +SIR CDB CEB O3B 117.000 3.00 +SIR CDB CEB O4B 117.000 3.00 +SIR O3B CEB O4B 125.999 3.00 +SIR CBB CAB C3B 112.683 3.00 +SIR CBB CAB HAB1 108.901 1.50 +SIR CBB CAB HAB2 108.901 1.50 +SIR C3B CAB HAB1 108.813 1.50 +SIR C3B CAB HAB2 108.813 1.50 +SIR HAB1 CAB HAB2 107.711 1.50 +SIR CAB CBB CCB 113.560 3.00 +SIR CAB CBB HBB1 108.907 1.50 +SIR CAB CBB HBB2 108.907 1.50 +SIR CCB CBB HBB1 108.600 1.50 +SIR CCB CBB HBB2 108.600 1.50 +SIR HBB1 CBB HBB2 107.539 1.50 +SIR CBB CCB O1B 118.035 1.95 +SIR CBB CCB O2B 118.035 1.95 +SIR O1B CCB O2B 123.930 1.82 +SIR CHC C4B NB 125.472 3.00 +SIR CHC C4B C3B 121.986 2.63 +SIR NB C4B C3B 112.542 1.78 +SIR C1C NC C4C 105.249 3.00 +SIR CHC C1C NC 122.751 3.00 +SIR CHC C1C C2C 128.506 3.00 +SIR NC C1C C2C 108.743 1.50 +SIR C1C C2C CDC 127.313 3.00 +SIR C1C C2C C3C 108.632 3.00 +SIR CDC C2C C3C 124.054 3.00 +SIR C2C CDC CEC 115.773 1.50 +SIR C2C CDC HDC1 108.892 1.50 +SIR C2C CDC HDC2 108.892 1.50 +SIR CEC CDC HDC1 108.334 1.50 +SIR CEC CDC HDC2 108.334 1.50 +SIR HDC1 CDC HDC2 107.858 1.50 +SIR CDC CEC O3C 117.724 3.00 +SIR CDC CEC O4C 117.716 3.00 +SIR O3C CEC O4C 124.544 2.16 +SIR C2C C3C CAC 125.352 3.00 +SIR C2C C3C C4C 108.632 3.00 +SIR CAC C3C C4C 126.016 3.00 +SIR C3C CAC CBC 113.932 3.00 +SIR C3C CAC HAC1 109.001 1.50 +SIR C3C CAC HAC2 109.001 1.50 +SIR CBC CAC HAC1 108.631 1.50 +SIR CBC CAC HAC2 108.631 1.50 +SIR HAC1 CAC HAC2 107.419 2.31 +SIR CAC CBC CCC 114.716 3.00 +SIR CAC CBC HBC1 108.790 1.50 +SIR CAC CBC HBC2 108.790 1.50 +SIR CCC CBC HBC1 108.586 1.50 +SIR CCC CBC HBC2 108.586 1.50 +SIR HBC1 CBC HBC2 107.505 1.50 +SIR CBC CCC O1C 117.968 3.00 +SIR CBC CCC O2C 117.968 3.00 +SIR O1C CCC O2C 124.063 1.82 +SIR CHD C4C NC 122.751 3.00 +SIR CHD C4C C3C 128.506 3.00 +SIR NC C4C C3C 108.743 1.50 +SIR C1D ND C4D 105.249 3.00 +SIR CHD C1D ND 122.751 3.00 +SIR CHD C1D C2D 128.506 3.00 +SIR ND C1D C2D 108.743 1.50 +SIR C1D C2D CAD 126.016 3.00 +SIR C1D C2D C3D 108.632 3.00 +SIR CAD C2D C3D 125.352 3.00 +SIR C2D CAD CBD 113.932 3.00 +SIR C2D CAD HAD1 109.001 1.50 +SIR C2D CAD HAD2 109.001 1.50 +SIR CBD CAD HAD1 108.631 1.50 +SIR CBD CAD HAD2 108.631 1.50 +SIR HAD1 CAD HAD2 107.419 2.31 +SIR CAD CBD CCD 114.716 3.00 +SIR CAD CBD HBD1 108.790 1.50 +SIR CAD CBD HBD2 108.790 1.50 +SIR CCD CBD HBD1 108.586 1.50 +SIR CCD CBD HBD2 108.586 1.50 +SIR HBD1 CBD HBD2 107.505 1.50 +SIR CBD CCD O1D 117.968 3.00 +SIR CBD CCD O2D 117.968 3.00 +SIR O1D CCD O2D 124.063 1.82 +SIR C2D C3D CDD 124.054 3.00 +SIR C2D C3D C4D 108.632 3.00 +SIR CDD C3D C4D 127.313 3.00 +SIR C3D CDD CED 115.773 1.50 +SIR C3D CDD HDD1 108.892 1.50 +SIR C3D CDD HDD2 108.892 1.50 +SIR CED CDD HDD1 108.334 1.50 +SIR CED CDD HDD2 108.334 1.50 +SIR HDD1 CDD HDD2 107.858 1.50 +SIR CDD CED O3D 117.724 3.00 +SIR CDD CED O4D 117.716 3.00 +SIR O3D CED O4D 124.544 2.16 +SIR C2B C3B CAB 114.479 1.67 +SIR C2B C3B C4B 103.889 3.00 +SIR C2B C3B H 110.439 1.50 +SIR CAB C3B C4B 111.549 3.00 +SIR CAB C3B H 109.515 1.50 +SIR C4B C3B H 111.033 3.00 +SIR CHB C1B NB 123.534 3.00 +SIR CHB C1B C2B 122.652 2.57 +SIR NB C1B C2B 113.814 1.50 +SIR C2A C3A CAA 114.479 1.67 +SIR C2A C3A C4A 103.889 3.00 +SIR C2A C3A H3A 110.439 1.50 +SIR CAA C3A C4A 111.549 3.00 +SIR CAA C3A H3A 109.515 1.50 +SIR C4A C3A H3A 111.033 3.00 +SIR CHA C4D ND 122.751 3.00 +SIR CHA C4D C3D 128.506 3.00 +SIR ND C4D C3D 108.743 1.50 +SIR NA CO ND 90.06 6.12 +SIR NA CO NB 90.06 6.12 +SIR NA CO NC 180.0 9.02 +SIR ND CO NB 180.0 9.02 +SIR ND CO NC 90.06 6.12 +SIR NB CO NC 90.06 6.12 loop_ _chem_comp_tor.comp_id @@ -549,70 +556,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SIR sp2_sp2_37 C2A C1A CHA C4D 180.000 5.0 2 -SIR sp2_sp2_40 NA C1A CHA HHA 180.000 5.0 2 -SIR sp2_sp2_41 C3D C4D CHA C1A 180.000 5.0 2 -SIR sp2_sp2_44 ND C4D CHA HHA 180.000 5.0 2 -SIR sp3_sp3_37 C3A CAA CBA CCA 180.000 10.0 3 -SIR sp3_sp3_46 C2A C3A CAA CBA 180.000 10.0 3 -SIR sp2_sp3_32 O1A CCA CBA CAA 120.000 20.0 6 -SIR sp2_sp3_11 CHB C4A C3A CAA -60.000 20.0 6 -SIR sp2_sp2_3 C3B C4B NB C1B 0.000 5.0 1 -SIR sp2_sp3_38 C4B NB C1B CHB 120.000 20.0 6 -SIR sp3_sp3_55 CDB C2B CMB HMB1 180.000 10.0 3 -SIR sp3_sp3_64 CMB C2B CDB CEB 180.000 10.0 3 -SIR sp2_sp3_17 CAB C3B C2B CMB -60.000 20.0 6 -SIR sp3_sp3_14 CHB C1B C2B CMB -60.000 10.0 3 -SIR sp2_sp2_45 C3A C4A CHB C1B 180.000 5.0 2 -SIR sp2_sp2_48 NA C4A CHB HHB 180.000 5.0 2 -SIR sp2_sp3_19 C4A CHB C1B NB 0.000 20.0 6 -SIR sp2_sp3_41 O3B CEB CDB C2B 120.000 20.0 6 -SIR sp3_sp3_73 C3B CAB CBB CCB 180.000 10.0 3 -SIR sp2_sp3_47 C2B C3B CAB CBB -90.000 20.0 6 -SIR sp2_sp3_53 O1B CCB CBB CAB 120.000 20.0 6 -SIR sp2_sp2_49 C3B C4B CHC C1C 180.000 5.0 2 -SIR sp2_sp2_52 NB C4B CHC HHC 180.000 5.0 2 -SIR sp2_sp2_53 C2C C1C CHC C4B 180.000 5.0 2 -SIR sp2_sp2_56 NC C1C CHC HHC 180.000 5.0 2 -SIR sp2_sp2_5 C2B C3B C4B NB 0.000 5.0 1 -SIR sp2_sp2_8 CAB C3B C4B CHC 0.000 5.0 1 -SIR const_sp2_sp2_9 C2C C1C NC C4C 0.000 0.0 1 -SIR const_67 C3C C4C NC C1C 0.000 0.0 1 -SIR const_11 NC C1C C2C C3C 0.000 0.0 1 -SIR const_14 CHC C1C C2C CDC 0.000 0.0 1 -SIR sp2_sp3_59 C1C C2C CDC CEC -90.000 20.0 6 -SIR const_15 C1C C2C C3C C4C 0.000 0.0 1 -SIR const_18 CDC C2C C3C CAC 0.000 0.0 1 -SIR sp2_sp3_65 O3C CEC CDC C2C 120.000 20.0 6 -SIR sp2_sp3_71 C2C C3C CAC CBC -90.000 20.0 6 -SIR const_19 C2C C3C C4C NC 0.000 0.0 1 -SIR const_22 CAC C3C C4C CHD 0.000 0.0 1 -SIR sp3_sp3_82 C3C CAC CBC CCC 180.000 10.0 3 -SIR sp2_sp2_57 C3C C4C CHD C1D 180.000 5.0 2 -SIR sp2_sp2_60 NC C4C CHD HHD 180.000 5.0 2 -SIR sp2_sp2_61 C2D C1D CHD C4C 180.000 5.0 2 -SIR sp2_sp2_64 ND C1D CHD HHD 180.000 5.0 2 -SIR sp2_sp3_77 O1C CCC CBC CAC 120.000 20.0 6 -SIR const_23 C2D C1D ND C4D 0.000 0.0 1 -SIR const_69 C3D C4D ND C1D 0.000 0.0 1 -SIR const_25 ND C1D C2D C3D 0.000 0.0 1 -SIR const_28 CHD C1D C2D CAD 0.000 0.0 1 -SIR sp2_sp3_83 C1D C2D CAD CBD -90.000 20.0 6 -SIR const_29 C1D C2D C3D C4D 0.000 0.0 1 -SIR const_32 CAD C2D C3D CDD 0.000 0.0 1 -SIR sp3_sp3_91 C2D CAD CBD CCD 180.000 10.0 3 -SIR sp2_sp3_89 O1D CCD CBD CAD 120.000 20.0 6 -SIR sp2_sp2_65 C3A C4A NA C1A 0.000 5.0 1 -SIR sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -SIR sp2_sp3_95 C2D C3D CDD CED -90.000 20.0 6 -SIR const_33 C2D C3D C4D ND 0.000 0.0 1 -SIR const_36 CDD C3D C4D CHA 0.000 0.0 1 -SIR sp2_sp3_101 O3D CED CDD C3D 120.000 20.0 6 -SIR sp2_sp3_5 CHA C1A C2A CMA -60.000 20.0 6 -SIR sp3_sp3_5 CMA C2A C3A CAA 60.000 10.0 3 -SIR sp3_sp3_22 CDA C2A CMA HMA1 60.000 10.0 3 -SIR sp3_sp3_31 CMA C2A CDA CEA 60.000 10.0 3 -SIR sp2_sp3_26 O3A CEA CDA C2A 120.000 20.0 6 +SIR sp2_sp2_1 NA C1A CHA C4D 0.000 5.0 2 +SIR sp2_sp2_2 ND C4D CHA C1A 0.000 5.0 2 +SIR sp3_sp3_1 C3A CAA CBA CCA 180.000 10.0 3 +SIR sp3_sp3_2 C2A C3A CAA CBA 180.000 10.0 3 +SIR sp2_sp3_1 O1A CCA CBA CAA 120.000 20.0 6 +SIR sp2_sp3_2 CHB C4A C3A CAA -60.000 20.0 6 +SIR sp2_sp2_3 CHC C4B NB C1B 180.000 5.0 1 +SIR sp2_sp2_4 CHB C1B NB C4B 180.000 5.0 1 +SIR sp3_sp3_3 CDB C2B CMB HMB1 180.000 10.0 3 +SIR sp3_sp3_4 CMB C2B CDB CEB 180.000 10.0 3 +SIR sp3_sp3_5 CMB C2B C3B CAB 60.000 10.0 3 +SIR sp2_sp3_3 CHB C1B C2B CMB -60.000 20.0 6 +SIR sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +SIR sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +SIR sp2_sp3_4 O3B CEB CDB C2B 120.000 20.0 6 +SIR sp3_sp3_6 C3B CAB CBB CCB 180.000 10.0 3 +SIR sp3_sp3_7 C2B C3B CAB CBB 180.000 10.0 3 +SIR sp2_sp3_5 O1B CCB CBB CAB 120.000 20.0 6 +SIR sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +SIR sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +SIR sp2_sp3_6 CHC C4B C3B CAB -60.000 20.0 6 +SIR const_0 CHC C1C NC C4C 180.000 0.0 1 +SIR const_1 CHD C4C NC C1C 180.000 0.0 1 +SIR const_2 CHC C1C C2C CDC 0.000 0.0 1 +SIR sp2_sp3_7 C1C C2C CDC CEC -90.000 20.0 6 +SIR const_3 CDC C2C C3C CAC 0.000 0.0 1 +SIR sp2_sp3_8 O3C CEC CDC C2C 120.000 20.0 6 +SIR sp2_sp3_9 C2C C3C CAC CBC -90.000 20.0 6 +SIR const_4 CAC C3C C4C CHD 0.000 0.0 1 +SIR sp3_sp3_8 C3C CAC CBC CCC 180.000 10.0 3 +SIR sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +SIR sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +SIR sp2_sp3_10 O1C CCC CBC CAC 120.000 20.0 6 +SIR const_5 CHD C1D ND C4D 180.000 0.0 1 +SIR const_6 CHA C4D ND C1D 180.000 0.0 1 +SIR const_7 CHD C1D C2D CAD 0.000 0.0 1 +SIR sp2_sp3_11 C1D C2D CAD CBD -90.000 20.0 6 +SIR const_8 CAD C2D C3D CDD 0.000 0.0 1 +SIR sp3_sp3_9 C2D CAD CBD CCD 180.000 10.0 3 +SIR sp2_sp3_12 O1D CCD CBD CAD 120.000 20.0 6 +SIR sp2_sp2_11 CHB C4A NA C1A 180.000 5.0 1 +SIR sp2_sp2_12 CHA C1A NA C4A 180.000 5.0 1 +SIR sp2_sp3_13 C2D C3D CDD CED -90.000 20.0 6 +SIR const_9 CDD C3D C4D CHA 0.000 0.0 1 +SIR sp2_sp3_14 O3D CED CDD C3D 120.000 20.0 6 +SIR sp2_sp3_15 CHA C1A C2A CMA -60.000 20.0 6 +SIR sp3_sp3_10 CMA C2A C3A CAA 60.000 10.0 3 +SIR sp3_sp3_11 CDA C2A CMA HMA1 60.000 10.0 3 +SIR sp3_sp3_12 CMA C2A CDA CEA 60.000 10.0 3 +SIR sp2_sp3_16 O3A CEA CDA C2A 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -624,7 +617,7 @@ _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign SIR chir_1 C2A C1A C3A CDA positive SIR chir_2 C2B C1B C3B CDB positive -SIR chir_3 C1B NB C2B CHB positive +SIR chir_3 C3B C4B C2B CAB negative SIR chir_4 C3A C4A C2A CAA positive loop_ @@ -632,6 +625,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SIR plan-19 CO 0.060 +SIR plan-19 NA 0.060 +SIR plan-19 C1A 0.060 +SIR plan-19 C4A 0.060 +SIR plan-20 CO 0.060 +SIR plan-20 NB 0.060 +SIR plan-20 C4B 0.060 +SIR plan-20 C1B 0.060 +SIR plan-21 CO 0.060 +SIR plan-21 NC 0.060 +SIR plan-21 C1C 0.060 +SIR plan-21 C4C 0.060 +SIR plan-22 CO 0.060 +SIR plan-22 ND 0.060 +SIR plan-22 C1D 0.060 +SIR plan-22 C4D 0.060 SIR plan-1 C1C 0.020 SIR plan-1 C2C 0.020 SIR plan-1 C3C 0.020 @@ -710,10 +719,10 @@ SIR plan-17 CDD 0.020 SIR plan-17 CED 0.020 SIR plan-17 O3D 0.020 SIR plan-17 O4D 0.020 +SIR plan-18 C1B 0.020 SIR plan-18 C2B 0.020 -SIR plan-18 C3B 0.020 -SIR plan-18 C4B 0.020 -SIR plan-18 CAB 0.020 +SIR plan-18 CHB 0.020 +SIR plan-18 NB 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -746,14 +755,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SIR acedrg 289 "dictionary generator" -SIR acedrg_database 12 "data source" -SIR rdkit 2019.09.1 "Chemoinformatics tool" -SIR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SIR servalcat 0.4.62 'optimization tool' +SIR acedrg 311 'dictionary generator' +SIR 'acedrg_database' 12 'data source' +SIR rdkit 2019.09.1 'Chemoinformatics tool' +SIR servalcat 0.4.93 'optimization tool' +SIR metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SIW.cif b/s/SIW.cif index 89caded58f..889f85105f 100644 --- a/s/SIW.cif +++ b/s/SIW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SIW SIW "Keggin (STA)" NON-POLYMER 41 41 . data_comp_SIW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,59 +20,59 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SIW W1 W1 W W 11.00 55.139 -0.643 38.279 -SIW W1E W1E W W 11.00 54.553 -2.578 43.748 -SIW W2 W2 W W 11.00 54.458 1.499 40.741 -SIW W2E W2E W W 11.00 52.809 -3.113 42.041 -SIW W3 W3 W W 11.00 57.467 0.067 40.558 -SIW W3E W3E W W 11.00 55.061 -4.185 41.901 -SIW W4 W4 W W 11.00 54.213 0.671 43.076 -SIW W4E W4E W W 11.00 53.148 -2.001 38.914 -SIW W5 W5 W W 11.00 57.215 -0.760 42.892 -SIW W5E W5E W W 11.00 55.395 -3.071 38.775 -SIW W6 W6 W W 11.00 57.722 -2.359 41.053 -SIW W7 W7 W W 11.00 52.473 0.142 41.374 -SIW O1 O1 O O -2 56.227 1.338 40.649 -SIW O10 O10 O O -2 54.583 3.117 40.114 -SIW O11 O11 O O -2 58.579 1.214 39.868 -SIW O12 O12 O O -2 55.479 0.257 36.829 -SIW O13 O13 O O -2 58.113 -0.371 44.331 -SIW O14 O14 O O -2 54.096 1.544 44.577 -SIW O15 O15 O O -2 58.137 0.488 42.106 -SIW O16 O16 O O -2 52.481 0.811 42.980 -SIW O17 O17 O O -2 58.653 -1.156 40.207 -SIW O18 O18 O O -2 53.552 -0.911 37.620 -SIW O1E O1E O O -2 53.411 -4.737 41.888 -SIW O2 O2 O O -2 55.939 0.377 43.383 -SIW O20 O20 O O -2 55.859 -2.009 37.478 -SIW O21 O21 O OC -1 54.210 -0.069 41.486 -SIW O22 O22 O OC -1 56.484 -1.152 41.346 -SIW O23 O23 O O -2 58.400 -2.002 42.614 -SIW O2E O2E O O -2 53.815 -3.403 38.130 -SIW O3 O3 O O -2 54.528 2.209 42.327 -SIW O3E O3E O O -2 52.543 -2.954 40.289 -SIW O4 O4 O OC -1 54.723 -1.690 39.622 -SIW O5 O5 O O -2 59.071 -3.433 40.816 -SIW O6 O6 O O -2 50.775 0.516 41.330 -SIW O7 O7 O O -2 52.734 1.667 40.580 -SIW O7E O7E O O -2 52.084 -1.489 41.972 -SIW O8 O8 O O -2 54.639 0.855 39.094 -SIW O8E O8E O O -2 52.889 -3.086 43.778 -SIW O9 O9 O O -2 56.693 -0.123 38.969 -SIW O9E O9E O O -2 55.198 -4.189 43.635 -SIW O10E O10E O O -2 51.222 -3.807 42.211 -SIW O11E O11E O O -2 55.523 -5.861 41.955 -SIW O12E O12E O O -2 54.554 -2.801 45.473 -SIW O13E O13E O O -2 55.967 -4.375 37.775 -SIW O14E O14E O O -2 51.682 -2.334 38.039 -SIW O15E O15E O O -2 55.171 -4.208 40.125 -SIW O16E O16E O O -2 52.310 -0.731 39.834 -SIW O17E O17E O O -2 56.765 -3.720 41.682 -SIW O18E O18E O O -2 54.117 -0.867 43.966 -SIW O19E O19E O OC -1 54.465 -2.539 41.997 -SIW O20E O20E O O -2 56.173 -1.848 43.838 -SIW O23E O23E O O -2 56.994 -2.961 39.546 -SIW SI1 SI1 SI SI 0 54.967 -1.372 41.120 +SIW W2 W2 W W 11.00 54.549 1.381 40.657 +SIW W3 W3 W W 11.00 57.243 0.096 40.485 +SIW W1 W1 W W 11.00 55.144 -0.554 38.453 +SIW W5 W5 W W 11.00 56.981 -0.786 43.033 +SIW W4 W4 W W 11.00 54.282 0.500 43.203 +SIW W7 W7 W W 11.00 52.387 -0.092 41.363 +SIW W6 W6 W W 11.00 57.523 -2.539 41.041 +SIW W4E W4E W W 11.00 52.984 -2.028 39.161 +SIW W2E W2E W W 11.00 52.697 -3.003 41.975 +SIW W3E W3E W W 11.00 55.138 -4.167 41.824 +SIW W5E W5E W W 11.00 55.425 -3.190 39.008 +SIW W1E W1E W W 11.00 54.593 -2.415 43.816 +SIW O1 O1 O O -2 56.283 1.525 40.749 +SIW O10 O10 O O -1 54.585 3.027 40.092 +SIW O11 O11 O O -1 58.438 1.188 39.848 +SIW O12 O12 O O -1 55.439 0.266 36.947 +SIW O13 O13 O O -1 57.963 -0.391 44.414 +SIW O14 O14 O O -1 54.114 1.442 44.656 +SIW O15 O15 O O -2 57.897 0.343 42.078 +SIW O16 O16 O O -2 52.575 0.667 42.916 +SIW O17 O17 O O -2 58.383 -1.208 40.323 +SIW O18 O18 O O -2 53.564 -1.003 37.881 +SIW O1E O1E O O -2 53.450 -4.570 41.928 +SIW O2 O2 O O -2 55.992 0.557 43.535 +SIW O20 O20 O O -2 55.725 -2.032 37.745 +SIW O21 O21 O OC -1 54.123 -0.056 41.554 +SIW O22 O22 O OC -1 56.486 -1.182 41.405 +SIW O23 O23 O O -2 58.145 -1.993 42.570 +SIW O2E O2E O O -2 53.813 -3.337 38.372 +SIW O3 O3 O O -2 54.485 1.968 42.293 +SIW O3E O3E O O -2 52.353 -3.206 40.279 +SIW O4 O4 O OC -1 54.647 -1.752 39.624 +SIW O5 O5 O O -1 58.940 -3.530 40.843 +SIW O6 O6 O O -1 50.715 0.391 41.356 +SIW O7 O7 O O -2 52.811 1.443 40.662 +SIW O7E O7E O O -2 51.827 -1.511 42.204 +SIW O8 O8 O O -2 54.445 0.956 38.970 +SIW O8E O8E O O -2 52.969 -3.025 43.693 +SIW O9 O9 O O -2 56.802 -0.169 38.821 +SIW O9E O9E O O -2 55.130 -4.049 43.559 +SIW O10E O10E O O -1 51.158 -3.774 42.233 +SIW O11E O11E O O -1 55.535 -5.856 41.956 +SIW O12E O12E O O -1 54.558 -2.712 45.530 +SIW O13E O13E O O -1 55.945 -4.463 37.942 +SIW O14E O14E O O -1 51.565 -2.378 38.217 +SIW O15E O15E O O -2 55.027 -4.476 40.113 +SIW O16E O16E O O -2 52.081 -0.656 39.743 +SIW O17E O17E O O -2 56.860 -3.907 41.892 +SIW O18E O18E O O -2 53.904 -0.866 44.217 +SIW O19E O19E O OC -1 54.395 -2.609 42.091 +SIW O20E O20E O O -2 56.263 -1.988 44.071 +SIW O23E O23E O O -2 57.111 -3.053 39.428 +SIW SI1 SI1 SI SI 0 54.912 -1.400 41.169 loop_ _chem_comp_acedrg.comp_id @@ -131,78 +130,78 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SIW O1 W2 SING n 1.74 0.03 1.74 0.03 -SIW O1 W3 SING n 1.74 0.03 1.74 0.03 -SIW O10 W2 SING n 1.74 0.03 1.74 0.03 -SIW O11 W3 SING n 1.74 0.03 1.74 0.03 -SIW O12 W1 SING n 1.74 0.03 1.74 0.03 -SIW O13 W5 SING n 1.74 0.03 1.74 0.03 -SIW O14 W4 SING n 1.74 0.03 1.74 0.03 -SIW O15 W3 SING n 1.74 0.03 1.74 0.03 -SIW O15 W5 SING n 1.74 0.03 1.74 0.03 -SIW O16 W4 SING n 1.74 0.03 1.74 0.03 -SIW O16 W7 SING n 1.74 0.03 1.74 0.03 -SIW O17 W3 SING n 1.74 0.03 1.74 0.03 -SIW O17 W6 SING n 1.74 0.03 1.74 0.03 -SIW O18 W1 SING n 1.74 0.03 1.74 0.03 -SIW O18 W4E SING n 1.74 0.03 1.74 0.03 -SIW O1E W2E SING n 1.74 0.03 1.74 0.03 -SIW O1E W3E SING n 1.74 0.03 1.74 0.03 -SIW O2 W4 SING n 1.74 0.03 1.74 0.03 -SIW O2 W5 SING n 1.74 0.03 1.74 0.03 -SIW O20 W1 SING n 1.74 0.03 1.74 0.03 -SIW O20 W5E SING n 1.74 0.03 1.74 0.03 -SIW O21 W2 SING n 1.74 0.03 1.74 0.03 -SIW O21 W4 SING n 1.74 0.03 1.74 0.03 -SIW O21 W7 SING n 1.74 0.03 1.74 0.03 -SIW O22 W3 SING n 1.74 0.03 1.74 0.03 -SIW O22 W5 SING n 1.74 0.03 1.74 0.03 -SIW O22 W6 SING n 1.74 0.03 1.74 0.03 -SIW O23 W5 SING n 1.74 0.03 1.74 0.03 -SIW O23 W6 SING n 1.74 0.03 1.74 0.03 -SIW O2E W4E SING n 1.74 0.03 1.74 0.03 -SIW O2E W5E SING n 1.74 0.03 1.74 0.03 -SIW O3 W2 SING n 1.74 0.03 1.74 0.03 -SIW O3 W4 SING n 1.74 0.03 1.74 0.03 -SIW O3E W2E SING n 1.74 0.03 1.74 0.03 -SIW O3E W4E SING n 1.74 0.03 1.74 0.03 -SIW O4 W1 SING n 1.74 0.03 1.74 0.03 -SIW O4 W4E SING n 1.74 0.03 1.74 0.03 -SIW O4 W5E SING n 1.74 0.03 1.74 0.03 -SIW O5 W6 SING n 1.74 0.03 1.74 0.03 -SIW O6 W7 SING n 1.74 0.03 1.74 0.03 -SIW O7 W2 SING n 1.74 0.03 1.74 0.03 -SIW O7 W7 SING n 1.74 0.03 1.74 0.03 -SIW O7E W2E SING n 1.74 0.03 1.74 0.03 -SIW O7E W7 SING n 1.74 0.03 1.74 0.03 -SIW O8 W1 SING n 1.74 0.03 1.74 0.03 -SIW O8 W2 SING n 1.74 0.03 1.74 0.03 -SIW O8E W1E SING n 1.74 0.03 1.74 0.03 -SIW O8E W2E SING n 1.74 0.03 1.74 0.03 -SIW O9 W1 SING n 1.74 0.03 1.74 0.03 -SIW O9 W3 SING n 1.74 0.03 1.74 0.03 -SIW O9E W1E SING n 1.74 0.03 1.74 0.03 -SIW O9E W3E SING n 1.74 0.03 1.74 0.03 -SIW W1E O12E SING n 1.74 0.03 1.74 0.03 -SIW W1E O18E SING n 1.74 0.03 1.74 0.03 -SIW W1E O19E SING n 1.74 0.03 1.74 0.03 -SIW W1E O20E SING n 1.74 0.03 1.74 0.03 -SIW W2E O10E SING n 1.74 0.03 1.74 0.03 -SIW W2E O19E SING n 1.74 0.03 1.74 0.03 -SIW W3E O11E SING n 1.74 0.03 1.74 0.03 -SIW W3E O15E SING n 1.74 0.03 1.74 0.03 -SIW W3E O17E SING n 1.74 0.03 1.74 0.03 -SIW W3E O19E SING n 1.74 0.03 1.74 0.03 -SIW W4 O18E SING n 1.74 0.03 1.74 0.03 -SIW W4E O14E SING n 1.74 0.03 1.74 0.03 -SIW W4E O16E SING n 1.74 0.03 1.74 0.03 -SIW W5 O20E SING n 1.74 0.03 1.74 0.03 -SIW W5E O13E SING n 1.74 0.03 1.74 0.03 -SIW W5E O15E SING n 1.74 0.03 1.74 0.03 -SIW W5E O23E SING n 1.74 0.03 1.74 0.03 -SIW W6 O17E SING n 1.74 0.03 1.74 0.03 -SIW W6 O23E SING n 1.74 0.03 1.74 0.03 -SIW W7 O16E SING n 1.74 0.03 1.74 0.03 +SIW O1 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O1 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O10 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O11 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O12 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O13 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O15 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O15 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O16 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O16 W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O17 W6 SINGLE n 1.74 0.03 1.74 0.03 +SIW O18 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O18 W4E SINGLE n 1.74 0.03 1.74 0.03 +SIW O1E W2E SINGLE n 1.74 0.03 1.74 0.03 +SIW O1E W3E SINGLE n 1.74 0.03 1.74 0.03 +SIW O2 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O2 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O20 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O20 W5E SINGLE n 1.74 0.03 1.74 0.03 +SIW O21 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O21 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O21 W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O22 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O22 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O22 W6 SINGLE n 1.74 0.03 1.74 0.03 +SIW O23 W5 SINGLE n 1.74 0.03 1.74 0.03 +SIW O23 W6 SINGLE n 1.74 0.03 1.74 0.03 +SIW O2E W4E SINGLE n 1.74 0.03 1.74 0.03 +SIW O2E W5E SINGLE n 1.74 0.03 1.74 0.03 +SIW O3 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O3 W4 SINGLE n 1.74 0.03 1.74 0.03 +SIW O3E W2E SINGLE n 1.74 0.03 1.74 0.03 +SIW O3E W4E SINGLE n 1.74 0.03 1.74 0.03 +SIW O4 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O4 W4E SINGLE n 1.74 0.03 1.74 0.03 +SIW O4 W5E SINGLE n 1.74 0.03 1.74 0.03 +SIW O5 W6 SINGLE n 1.74 0.03 1.74 0.03 +SIW O6 W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O7 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O7 W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O7E W2E SINGLE n 1.74 0.03 1.74 0.03 +SIW O7E W7 SINGLE n 1.74 0.03 1.74 0.03 +SIW O8 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O8 W2 SINGLE n 1.74 0.03 1.74 0.03 +SIW O8E W1E SINGLE n 1.74 0.03 1.74 0.03 +SIW O8E W2E SINGLE n 1.74 0.03 1.74 0.03 +SIW O9 W1 SINGLE n 1.74 0.03 1.74 0.03 +SIW O9 W3 SINGLE n 1.74 0.03 1.74 0.03 +SIW O9E W1E SINGLE n 1.74 0.03 1.74 0.03 +SIW O9E W3E SINGLE n 1.74 0.03 1.74 0.03 +SIW W1E O12E SINGLE n 1.74 0.03 1.74 0.03 +SIW W1E O18E SINGLE n 1.74 0.03 1.74 0.03 +SIW W1E O19E SINGLE n 1.74 0.03 1.74 0.03 +SIW W1E O20E SINGLE n 1.74 0.03 1.74 0.03 +SIW W2E O10E SINGLE n 1.74 0.03 1.74 0.03 +SIW W2E O19E SINGLE n 1.74 0.03 1.74 0.03 +SIW W3E O11E SINGLE n 1.74 0.03 1.74 0.03 +SIW W3E O15E SINGLE n 1.74 0.03 1.74 0.03 +SIW W3E O17E SINGLE n 1.74 0.03 1.74 0.03 +SIW W3E O19E SINGLE n 1.74 0.03 1.74 0.03 +SIW W4 O18E SINGLE n 1.74 0.03 1.74 0.03 +SIW W4E O14E SINGLE n 1.74 0.03 1.74 0.03 +SIW W4E O16E SINGLE n 1.74 0.03 1.74 0.03 +SIW W5 O20E SINGLE n 1.74 0.03 1.74 0.03 +SIW W5E O13E SINGLE n 1.74 0.03 1.74 0.03 +SIW W5E O15E SINGLE n 1.74 0.03 1.74 0.03 +SIW W5E O23E SINGLE n 1.74 0.03 1.74 0.03 +SIW W6 O17E SINGLE n 1.74 0.03 1.74 0.03 +SIW W6 O23E SINGLE n 1.74 0.03 1.74 0.03 +SIW W7 O16E SINGLE n 1.74 0.03 1.74 0.03 SIW O21 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 SIW O22 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 SIW O4 SI1 SINGLE n 1.609 0.0200 1.609 0.0200 @@ -215,204 +214,240 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SIW W2 O21 SI1 180.00 5.0 -SIW W3 O22 SI1 180.00 5.0 -SIW W1 O4 SI1 180.00 5.0 -SIW W5 O22 SI1 180.00 5.0 -SIW W4 O21 SI1 180.00 5.0 -SIW W7 O21 SI1 180.00 5.0 -SIW W6 O22 SI1 180.00 5.0 -SIW W4E O4 SI1 180.00 5.0 -SIW W2E O19E SI1 180.00 5.0 -SIW W3E O19E SI1 180.00 5.0 -SIW W5E O4 SI1 180.00 5.0 -SIW W1E O19E SI1 180.00 5.0 +SIW W2 O1 W3 109.47 5.0 +SIW W2 O21 W4 109.47 5.0 +SIW W2 O21 W7 109.47 5.0 +SIW W2 O21 SI1 109.47 5.0 +SIW W2 O3 W4 109.47 5.0 +SIW W2 O7 W7 109.47 5.0 +SIW W2 O8 W1 109.47 5.0 +SIW W3 O15 W5 109.47 5.0 +SIW W3 O17 W6 109.47 5.0 +SIW W3 O22 W5 109.47 5.0 +SIW W3 O22 W6 109.47 5.0 +SIW W3 O22 SI1 109.47 5.0 +SIW W3 O9 W1 109.47 5.0 +SIW W1 O18 W4E 109.47 5.0 +SIW W1 O20 W5E 109.47 5.0 +SIW W1 O4 W4E 109.47 5.0 +SIW W1 O4 W5E 109.47 5.0 +SIW W1 O4 SI1 109.47 5.0 +SIW W5 O2 W4 109.47 5.0 +SIW W5 O22 W6 109.47 5.0 +SIW W5 O22 SI1 109.47 5.0 +SIW W5 O23 W6 109.47 5.0 +SIW W5 O20E W1E 109.47 5.0 +SIW W4 O16 W7 109.47 5.0 +SIW W4 O21 W7 109.47 5.0 +SIW W4 O21 SI1 109.47 5.0 +SIW W4 O18E W1E 109.47 5.0 +SIW W7 O21 SI1 109.47 5.0 +SIW W7 O7E W2E 109.47 5.0 +SIW W7 O16E W4E 109.47 5.0 +SIW W6 O22 SI1 109.47 5.0 +SIW W6 O17E W3E 109.47 5.0 +SIW W6 O23E W5E 109.47 5.0 +SIW W4E O2E W5E 109.47 5.0 +SIW W4E O3E W2E 109.47 5.0 +SIW W4E O4 W5E 109.47 5.0 +SIW W4E O4 SI1 109.47 5.0 +SIW W2E O1E W3E 109.47 5.0 +SIW W2E O8E W1E 109.47 5.0 +SIW W2E O19E W1E 109.47 5.0 +SIW W2E O19E W3E 109.47 5.0 +SIW W2E O19E SI1 109.47 5.0 +SIW W3E O9E W1E 109.47 5.0 +SIW W3E O15E W5E 109.47 5.0 +SIW W3E O19E W1E 109.47 5.0 +SIW W3E O19E SI1 109.47 5.0 +SIW W5E O4 SI1 109.47 5.0 +SIW W1E O19E SI1 109.47 5.0 SIW O21 SI1 O22 109.410 3.00 SIW O21 SI1 O4 109.410 3.00 SIW O21 SI1 O19E 109.410 3.00 SIW O22 SI1 O4 109.410 3.00 SIW O22 SI1 O19E 109.410 3.00 SIW O4 SI1 O19E 109.410 3.00 -SIW O18 W1 O20 89.679 6.998 -SIW O18 W1 O4 89.679 6.998 -SIW O18 W1 O8 89.679 6.998 -SIW O18 W1 O9 168.941 8.321 -SIW O18 W1 O12 89.679 6.998 -SIW O20 W1 O4 89.679 6.998 -SIW O20 W1 O8 168.941 8.321 -SIW O20 W1 O9 89.679 6.998 -SIW O20 W1 O12 89.679 6.998 -SIW O4 W1 O8 89.679 6.998 -SIW O4 W1 O9 89.679 6.998 -SIW O4 W1 O12 168.317 7.426 -SIW O8 W1 O9 89.679 6.998 -SIW O8 W1 O12 89.679 6.998 -SIW O9 W1 O12 89.679 6.998 -SIW O9E W1E O8E 89.679 6.998 -SIW O9E W1E O12E 89.679 6.998 -SIW O9E W1E O18E 168.941 8.321 -SIW O9E W1E O19E 89.679 6.998 -SIW O9E W1E O20E 89.679 6.998 -SIW O8E W1E O12E 89.679 6.998 -SIW O8E W1E O18E 89.679 6.998 -SIW O8E W1E O19E 89.679 6.998 -SIW O8E W1E O20E 168.941 8.321 -SIW O12E W1E O18E 89.679 6.998 -SIW O12E W1E O19E 168.317 7.426 -SIW O12E W1E O20E 89.679 6.998 -SIW O18E W1E O19E 89.679 6.998 -SIW O18E W1E O20E 89.679 6.998 -SIW O19E W1E O20E 89.679 6.998 -SIW O7 W2 O21 89.679 6.998 -SIW O7 W2 O8 89.679 6.998 -SIW O7 W2 O1 168.941 8.321 -SIW O7 W2 O10 89.679 6.998 -SIW O7 W2 O3 89.679 6.998 -SIW O21 W2 O8 89.679 6.998 -SIW O21 W2 O1 89.679 6.998 -SIW O21 W2 O10 168.941 8.321 -SIW O21 W2 O3 89.679 6.998 -SIW O8 W2 O1 89.679 6.998 -SIW O8 W2 O10 89.679 6.998 -SIW O8 W2 O3 168.317 7.426 -SIW O1 W2 O10 89.679 6.998 -SIW O1 W2 O3 89.679 6.998 -SIW O10 W2 O3 89.679 6.998 -SIW O1E W2E O10E 89.679 6.998 -SIW O1E W2E O3E 89.679 6.998 -SIW O1E W2E O7E 168.941 8.321 -SIW O1E W2E O8E 89.679 6.998 -SIW O1E W2E O19E 89.679 6.998 -SIW O10E W2E O3E 89.679 6.998 -SIW O10E W2E O7E 89.679 6.998 -SIW O10E W2E O8E 89.679 6.998 -SIW O10E W2E O19E 168.941 8.321 -SIW O3E W2E O7E 89.679 6.998 -SIW O3E W2E O8E 168.317 7.426 -SIW O3E W2E O19E 89.679 6.998 -SIW O7E W2E O8E 89.679 6.998 -SIW O7E W2E O19E 89.679 6.998 -SIW O8E W2E O19E 89.679 6.998 -SIW O22 W3 O9 89.679 6.998 -SIW O22 W3 O1 89.679 6.998 -SIW O22 W3 O17 89.679 6.998 -SIW O22 W3 O11 168.941 8.321 -SIW O22 W3 O15 89.679 6.998 -SIW O9 W3 O1 89.679 6.998 -SIW O9 W3 O17 89.679 6.998 -SIW O9 W3 O11 89.679 6.998 -SIW O9 W3 O15 168.941 8.321 -SIW O1 W3 O17 168.317 7.426 -SIW O1 W3 O11 89.679 6.998 -SIW O1 W3 O15 89.679 6.998 -SIW O17 W3 O11 89.679 6.998 -SIW O17 W3 O15 89.679 6.998 -SIW O11 W3 O15 89.679 6.998 -SIW O1E W3E O9E 89.679 6.998 -SIW O1E W3E O15E 89.679 6.998 -SIW O1E W3E O19E 89.679 6.998 -SIW O1E W3E O11E 89.679 6.998 -SIW O1E W3E O17E 168.941 8.321 -SIW O9E W3E O15E 168.941 8.321 -SIW O9E W3E O19E 89.679 6.998 -SIW O9E W3E O11E 89.679 6.998 -SIW O9E W3E O17E 89.679 6.998 -SIW O15E W3E O19E 89.679 6.998 -SIW O15E W3E O11E 89.679 6.998 -SIW O15E W3E O17E 89.679 6.998 -SIW O19E W3E O11E 168.317 7.426 -SIW O19E W3E O17E 89.679 6.998 -SIW O11E W3E O17E 89.679 6.998 -SIW O16 W4 O2 168.941 8.321 -SIW O16 W4 O18E 89.679 6.998 -SIW O16 W4 O21 89.679 6.998 -SIW O16 W4 O14 89.679 6.998 -SIW O16 W4 O3 89.679 6.998 -SIW O2 W4 O18E 89.679 6.998 -SIW O2 W4 O21 89.679 6.998 -SIW O2 W4 O14 89.679 6.998 -SIW O2 W4 O3 89.679 6.998 -SIW O18E W4 O21 89.679 6.998 -SIW O18E W4 O14 89.679 6.998 -SIW O18E W4 O3 168.941 8.321 -SIW O21 W4 O14 168.317 7.426 -SIW O21 W4 O3 89.679 6.998 -SIW O14 W4 O3 89.679 6.998 -SIW O2E W4E O3E 89.679 6.998 -SIW O2E W4E O14E 89.679 6.998 -SIW O2E W4E O18 89.679 6.998 -SIW O2E W4E O4 89.679 6.998 -SIW O2E W4E O16E 168.941 8.321 -SIW O3E W4E O14E 89.679 6.998 -SIW O3E W4E O18 168.941 8.321 -SIW O3E W4E O4 89.679 6.998 -SIW O3E W4E O16E 89.679 6.998 -SIW O14E W4E O18 89.679 6.998 -SIW O14E W4E O4 168.317 7.426 -SIW O14E W4E O16E 89.679 6.998 -SIW O18 W4E O4 89.679 6.998 -SIW O18 W4E O16E 89.679 6.998 -SIW O4 W4E O16E 89.679 6.998 -SIW O2 W5 O20E 89.679 6.998 -SIW O2 W5 O22 89.679 6.998 -SIW O2 W5 O13 89.679 6.998 -SIW O2 W5 O23 168.941 8.321 -SIW O2 W5 O15 89.679 6.998 -SIW O20E W5 O22 89.679 6.998 -SIW O20E W5 O13 89.679 6.998 -SIW O20E W5 O23 89.679 6.998 -SIW O20E W5 O15 168.941 8.321 -SIW O22 W5 O13 168.317 7.426 -SIW O22 W5 O23 89.679 6.998 -SIW O22 W5 O15 89.679 6.998 -SIW O13 W5 O23 89.679 6.998 -SIW O13 W5 O15 89.679 6.998 -SIW O23 W5 O15 89.679 6.998 -SIW O2E W5E O15E 89.679 6.998 -SIW O2E W5E O20 89.679 6.998 -SIW O2E W5E O4 89.679 6.998 -SIW O2E W5E O13E 89.679 6.998 -SIW O2E W5E O23E 168.941 8.321 -SIW O15E W5E O20 168.941 8.321 -SIW O15E W5E O4 89.679 6.998 -SIW O15E W5E O13E 89.679 6.998 -SIW O15E W5E O23E 89.679 6.998 -SIW O20 W5E O4 89.679 6.998 -SIW O20 W5E O13E 89.679 6.998 -SIW O20 W5E O23E 89.679 6.998 -SIW O4 W5E O13E 168.317 7.426 -SIW O4 W5E O23E 89.679 6.998 -SIW O13E W5E O23E 89.679 6.998 -SIW O22 W6 O23 89.679 6.998 -SIW O22 W6 O17E 89.679 6.998 -SIW O22 W6 O17 89.679 6.998 -SIW O22 W6 O5 168.941 8.321 -SIW O22 W6 O23E 89.679 6.998 -SIW O23 W6 O17E 89.679 6.998 -SIW O23 W6 O17 89.679 6.998 -SIW O23 W6 O5 89.679 6.998 -SIW O23 W6 O23E 168.941 8.321 -SIW O17E W6 O17 168.317 7.426 -SIW O17E W6 O5 89.679 6.998 -SIW O17E W6 O23E 89.679 6.998 -SIW O17 W6 O5 89.679 6.998 -SIW O17 W6 O23E 89.679 6.998 -SIW O5 W6 O23E 89.679 6.998 -SIW O6 W7 O7 89.679 6.998 -SIW O6 W7 O16 89.679 6.998 -SIW O6 W7 O7E 89.679 6.998 -SIW O6 W7 O21 168.941 8.321 -SIW O6 W7 O16E 89.679 6.998 -SIW O7 W7 O16 89.679 6.998 -SIW O7 W7 O7E 168.941 8.321 -SIW O7 W7 O21 89.679 6.998 -SIW O7 W7 O16E 89.679 6.998 -SIW O16 W7 O7E 89.679 6.998 -SIW O16 W7 O21 89.679 6.998 -SIW O16 W7 O16E 168.317 7.426 -SIW O7E W7 O21 89.679 6.998 -SIW O7E W7 O16E 89.679 6.998 -SIW O21 W7 O16E 89.679 6.998 +SIW O18 W1 O20 89.68 7.0 +SIW O18 W1 O4 89.68 7.0 +SIW O18 W1 O8 89.68 7.0 +SIW O18 W1 O9 168.94 8.32 +SIW O18 W1 O12 89.68 7.0 +SIW O20 W1 O4 89.68 7.0 +SIW O20 W1 O8 168.94 8.32 +SIW O20 W1 O9 89.68 7.0 +SIW O20 W1 O12 89.68 7.0 +SIW O4 W1 O8 89.68 7.0 +SIW O4 W1 O9 89.68 7.0 +SIW O4 W1 O12 168.32 7.43 +SIW O8 W1 O9 89.68 7.0 +SIW O8 W1 O12 89.68 7.0 +SIW O9 W1 O12 89.68 7.0 +SIW O9E W1E O8E 89.68 7.0 +SIW O9E W1E O12E 89.68 7.0 +SIW O9E W1E O18E 168.94 8.32 +SIW O9E W1E O19E 89.68 7.0 +SIW O9E W1E O20E 89.68 7.0 +SIW O8E W1E O12E 89.68 7.0 +SIW O8E W1E O18E 89.68 7.0 +SIW O8E W1E O19E 89.68 7.0 +SIW O8E W1E O20E 168.94 8.32 +SIW O12E W1E O18E 89.68 7.0 +SIW O12E W1E O19E 168.32 7.43 +SIW O12E W1E O20E 89.68 7.0 +SIW O18E W1E O19E 89.68 7.0 +SIW O18E W1E O20E 89.68 7.0 +SIW O19E W1E O20E 89.68 7.0 +SIW O7 W2 O21 89.68 7.0 +SIW O7 W2 O8 89.68 7.0 +SIW O7 W2 O1 168.94 8.32 +SIW O7 W2 O10 89.68 7.0 +SIW O7 W2 O3 89.68 7.0 +SIW O21 W2 O8 89.68 7.0 +SIW O21 W2 O1 89.68 7.0 +SIW O21 W2 O10 168.94 8.32 +SIW O21 W2 O3 89.68 7.0 +SIW O8 W2 O1 89.68 7.0 +SIW O8 W2 O10 89.68 7.0 +SIW O8 W2 O3 168.32 7.43 +SIW O1 W2 O10 89.68 7.0 +SIW O1 W2 O3 89.68 7.0 +SIW O10 W2 O3 89.68 7.0 +SIW O1E W2E O10E 89.68 7.0 +SIW O1E W2E O3E 89.68 7.0 +SIW O1E W2E O7E 168.94 8.32 +SIW O1E W2E O8E 89.68 7.0 +SIW O1E W2E O19E 89.68 7.0 +SIW O10E W2E O3E 89.68 7.0 +SIW O10E W2E O7E 89.68 7.0 +SIW O10E W2E O8E 89.68 7.0 +SIW O10E W2E O19E 168.94 8.32 +SIW O3E W2E O7E 89.68 7.0 +SIW O3E W2E O8E 168.32 7.43 +SIW O3E W2E O19E 89.68 7.0 +SIW O7E W2E O8E 89.68 7.0 +SIW O7E W2E O19E 89.68 7.0 +SIW O8E W2E O19E 89.68 7.0 +SIW O22 W3 O9 89.68 7.0 +SIW O22 W3 O1 89.68 7.0 +SIW O22 W3 O17 89.68 7.0 +SIW O22 W3 O11 168.94 8.32 +SIW O22 W3 O15 89.68 7.0 +SIW O9 W3 O1 89.68 7.0 +SIW O9 W3 O17 89.68 7.0 +SIW O9 W3 O11 89.68 7.0 +SIW O9 W3 O15 168.94 8.32 +SIW O1 W3 O17 168.32 7.43 +SIW O1 W3 O11 89.68 7.0 +SIW O1 W3 O15 89.68 7.0 +SIW O17 W3 O11 89.68 7.0 +SIW O17 W3 O15 89.68 7.0 +SIW O11 W3 O15 89.68 7.0 +SIW O1E W3E O9E 89.68 7.0 +SIW O1E W3E O15E 89.68 7.0 +SIW O1E W3E O19E 89.68 7.0 +SIW O1E W3E O11E 89.68 7.0 +SIW O1E W3E O17E 168.94 8.32 +SIW O9E W3E O15E 168.94 8.32 +SIW O9E W3E O19E 89.68 7.0 +SIW O9E W3E O11E 89.68 7.0 +SIW O9E W3E O17E 89.68 7.0 +SIW O15E W3E O19E 89.68 7.0 +SIW O15E W3E O11E 89.68 7.0 +SIW O15E W3E O17E 89.68 7.0 +SIW O19E W3E O11E 168.32 7.43 +SIW O19E W3E O17E 89.68 7.0 +SIW O11E W3E O17E 89.68 7.0 +SIW O16 W4 O2 168.94 8.32 +SIW O16 W4 O18E 89.68 7.0 +SIW O16 W4 O21 89.68 7.0 +SIW O16 W4 O14 89.68 7.0 +SIW O16 W4 O3 89.68 7.0 +SIW O2 W4 O18E 89.68 7.0 +SIW O2 W4 O21 89.68 7.0 +SIW O2 W4 O14 89.68 7.0 +SIW O2 W4 O3 89.68 7.0 +SIW O18E W4 O21 89.68 7.0 +SIW O18E W4 O14 89.68 7.0 +SIW O18E W4 O3 168.94 8.32 +SIW O21 W4 O14 168.32 7.43 +SIW O21 W4 O3 89.68 7.0 +SIW O14 W4 O3 89.68 7.0 +SIW O2E W4E O3E 89.68 7.0 +SIW O2E W4E O14E 89.68 7.0 +SIW O2E W4E O18 89.68 7.0 +SIW O2E W4E O4 89.68 7.0 +SIW O2E W4E O16E 168.94 8.32 +SIW O3E W4E O14E 89.68 7.0 +SIW O3E W4E O18 168.94 8.32 +SIW O3E W4E O4 89.68 7.0 +SIW O3E W4E O16E 89.68 7.0 +SIW O14E W4E O18 89.68 7.0 +SIW O14E W4E O4 168.32 7.43 +SIW O14E W4E O16E 89.68 7.0 +SIW O18 W4E O4 89.68 7.0 +SIW O18 W4E O16E 89.68 7.0 +SIW O4 W4E O16E 89.68 7.0 +SIW O2 W5 O20E 89.68 7.0 +SIW O2 W5 O22 89.68 7.0 +SIW O2 W5 O13 89.68 7.0 +SIW O2 W5 O23 168.94 8.32 +SIW O2 W5 O15 89.68 7.0 +SIW O20E W5 O22 89.68 7.0 +SIW O20E W5 O13 89.68 7.0 +SIW O20E W5 O23 89.68 7.0 +SIW O20E W5 O15 168.94 8.32 +SIW O22 W5 O13 168.32 7.43 +SIW O22 W5 O23 89.68 7.0 +SIW O22 W5 O15 89.68 7.0 +SIW O13 W5 O23 89.68 7.0 +SIW O13 W5 O15 89.68 7.0 +SIW O23 W5 O15 89.68 7.0 +SIW O2E W5E O15E 89.68 7.0 +SIW O2E W5E O20 89.68 7.0 +SIW O2E W5E O4 89.68 7.0 +SIW O2E W5E O13E 89.68 7.0 +SIW O2E W5E O23E 168.94 8.32 +SIW O15E W5E O20 168.94 8.32 +SIW O15E W5E O4 89.68 7.0 +SIW O15E W5E O13E 89.68 7.0 +SIW O15E W5E O23E 89.68 7.0 +SIW O20 W5E O4 89.68 7.0 +SIW O20 W5E O13E 89.68 7.0 +SIW O20 W5E O23E 89.68 7.0 +SIW O4 W5E O13E 168.32 7.43 +SIW O4 W5E O23E 89.68 7.0 +SIW O13E W5E O23E 89.68 7.0 +SIW O22 W6 O23 89.68 7.0 +SIW O22 W6 O17E 89.68 7.0 +SIW O22 W6 O17 89.68 7.0 +SIW O22 W6 O5 168.94 8.32 +SIW O22 W6 O23E 89.68 7.0 +SIW O23 W6 O17E 89.68 7.0 +SIW O23 W6 O17 89.68 7.0 +SIW O23 W6 O5 89.68 7.0 +SIW O23 W6 O23E 168.94 8.32 +SIW O17E W6 O17 168.32 7.43 +SIW O17E W6 O5 89.68 7.0 +SIW O17E W6 O23E 89.68 7.0 +SIW O17 W6 O5 89.68 7.0 +SIW O17 W6 O23E 89.68 7.0 +SIW O5 W6 O23E 89.68 7.0 +SIW O6 W7 O7 89.68 7.0 +SIW O6 W7 O16 89.68 7.0 +SIW O6 W7 O7E 89.68 7.0 +SIW O6 W7 O21 168.94 8.32 +SIW O6 W7 O16E 89.68 7.0 +SIW O7 W7 O16 89.68 7.0 +SIW O7 W7 O7E 168.94 8.32 +SIW O7 W7 O21 89.68 7.0 +SIW O7 W7 O16E 89.68 7.0 +SIW O16 W7 O7E 89.68 7.0 +SIW O16 W7 O21 89.68 7.0 +SIW O16 W7 O16E 168.32 7.43 +SIW O7E W7 O21 89.68 7.0 +SIW O7E W7 O16E 89.68 7.0 +SIW O21 W7 O16E 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -429,14 +464,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SIW acedrg 287 "dictionary generator" -SIW acedrg_database 12 "data source" -SIW rdkit 2019.09.1 "Chemoinformatics tool" -SIW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SIW servalcat 0.4.62 'optimization tool' +SIW acedrg 311 'dictionary generator' +SIW 'acedrg_database' 12 'data source' +SIW rdkit 2019.09.1 'Chemoinformatics tool' +SIW servalcat 0.4.93 'optimization tool' +SIW metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SKZ.cif b/s/SKZ.cif index 2b63354e5f..658104ad3d 100644 --- a/s/SKZ.cif +++ b/s/SKZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SKZ SKZ "[2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron" NON-POLYMER 51 29 . data_comp_SKZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SKZ FE FE FE FE 6.00 20.338 7.021 21.140 -SKZ C1 C1 C CT 0 19.089 7.140 18.472 -SKZ O2 O2 O OC -1 19.103 7.850 19.731 -SKZ C3 C3 C C 0 20.117 5.987 18.524 -SKZ O4 O4 O O 0 20.412 5.409 17.445 -SKZ O5 O5 O OC -1 20.580 5.671 19.650 -SKZ C6 C6 C CH2 0 19.427 8.180 17.373 -SKZ C7 C7 C CH2 0 17.635 6.615 18.273 -SKZ C8 C8 C C 0 17.295 5.305 18.960 -SKZ O9 O9 O O 0 17.454 4.238 18.348 -SKZ C11 C11 C CH2 0 17.386 3.481 21.737 -SKZ C12 C12 C CH2 0 18.061 4.223 22.894 -SKZ N13 N13 N NH0 0 19.177 5.053 22.445 -SKZ O14 O14 O OC -1 18.772 6.182 21.941 -SKZ C15 C15 C C 0 20.528 4.853 22.504 -SKZ O16 O16 O OC -1 21.307 5.805 22.487 -SKZ C17 C17 C C2 0 21.057 3.433 22.530 -SKZ C18 C18 C C 0 20.766 8.872 17.531 -SKZ O19 O19 O O 0 21.752 8.456 16.905 -SKZ C21 C21 C CH2 0 23.090 10.408 19.268 -SKZ C22 C22 C CH2 0 22.900 10.150 20.766 -SKZ N23 N23 N NH0 0 21.801 9.239 21.088 -SKZ O24 O24 O OC -1 21.962 8.050 20.574 -SKZ C25 C25 C C 0 20.688 9.440 21.853 -SKZ C26 C26 C C2 0 20.018 10.798 21.820 -SKZ N26 N26 N NH1 0 20.814 9.961 18.320 -SKZ C27 C27 C CH2 0 21.898 10.927 18.477 -SKZ O27 O27 O OC -1 20.200 8.526 22.513 -SKZ N28 N28 N NH1 0 16.790 5.348 20.205 -SKZ C29 C29 C CH2 0 16.287 4.223 20.989 -SKZ H6 H6 H H 0 18.725 8.865 17.353 -SKZ H6A H6A H H 0 19.411 7.734 16.500 -SKZ H7 H7 H H 0 17.464 6.505 17.313 -SKZ H7A H7A H H 0 17.009 7.302 18.585 -SKZ H11 H11 H H 0 18.077 3.223 21.093 -SKZ H11A H11A H H 0 17.011 2.646 22.085 -SKZ H12 H12 H H 0 18.378 3.574 23.533 -SKZ H12A H12A H H 0 17.406 4.778 23.340 -SKZ H17 H17 H H 0 21.991 3.274 22.562 -SKZ H17A H17A H H 0 20.497 2.670 22.521 -SKZ H21 H21 H H 0 23.827 11.044 19.162 -SKZ H21A H21A H H 0 23.393 9.575 18.853 -SKZ H22 H22 H H 0 22.755 10.995 21.205 -SKZ H22A H22A H H 0 23.720 9.779 21.114 -SKZ H26 H26 H H 0 19.240 10.959 22.337 -SKZ H26A H26A H H 0 20.347 11.522 21.305 -SKZ HN26 HN26 H H 0 20.098 10.153 18.788 -SKZ H27 H27 H H 0 22.202 11.201 17.588 -SKZ H27A H27A H H 0 21.543 11.725 18.921 -SKZ HN28 HN28 H H 0 16.733 6.127 20.604 -SKZ H29 H29 H H 0 15.626 4.556 21.631 -SKZ H29A H29A H H 0 15.828 3.600 20.390 +SKZ FE FE FE FE 6.00 20.156 7.035 21.004 +SKZ C1 C1 C CT 0 19.015 7.197 18.338 +SKZ O2 O2 O OC -1 18.954 7.866 19.617 +SKZ C3 C3 C C 0 20.108 6.106 18.394 +SKZ O4 O4 O O 0 20.552 5.655 17.307 +SKZ O5 O5 O OC -1 20.465 5.706 19.532 +SKZ C6 C6 C CH2 0 19.309 8.304 17.295 +SKZ C7 C7 C CH2 0 17.602 6.591 18.081 +SKZ C8 C8 C C 0 17.339 5.216 18.666 +SKZ O9 O9 O O 0 17.597 4.207 17.991 +SKZ C11 C11 C CH2 0 17.531 3.299 21.407 +SKZ C12 C12 C CH2 0 17.994 4.061 22.651 +SKZ N13 N13 N NH0 0 19.078 5.001 22.365 +SKZ O14 O14 O OC -1 18.617 6.108 21.853 +SKZ C15 C15 C C 0 20.439 4.917 22.528 +SKZ O16 O16 O OC -1 21.174 5.877 22.295 +SKZ C17 C17 C C2 0 21.058 3.603 22.966 +SKZ C18 C18 C C 0 20.642 9.008 17.455 +SKZ O19 O19 O O 0 21.612 8.649 16.772 +SKZ C21 C21 C CH2 0 23.007 10.339 19.281 +SKZ C22 C22 C CH2 0 22.876 10.080 20.784 +SKZ N23 N23 N NH0 0 21.754 9.225 21.185 +SKZ O24 O24 O OC -1 21.822 8.058 20.602 +SKZ C25 C25 C C 0 20.695 9.418 22.045 +SKZ C26 C26 C C2 0 20.507 10.764 22.723 +SKZ N26 N26 N NH1 0 20.712 10.015 18.344 +SKZ C27 C27 C CH2 0 21.812 10.950 18.564 +SKZ O27 O27 O OC -1 19.877 8.530 22.282 +SKZ N28 N28 N NH1 0 16.812 5.138 19.901 +SKZ C29 C29 C CH2 0 16.401 3.926 20.604 +SKZ H6 H6 H H 0 18.598 8.978 17.337 +SKZ H6A H6A H H 0 19.275 7.910 16.397 +SKZ H7 H7 H H 0 17.449 6.539 17.113 +SKZ H7A H7A H H 0 16.929 7.212 18.430 +SKZ H11 H11 H H 0 18.302 3.179 20.815 +SKZ H11A H11A H H 0 17.253 2.402 21.683 +SKZ H12 H12 H H 0 18.283 3.423 23.312 +SKZ H12A H12A H H 0 17.243 4.545 23.023 +SKZ H17 H17 H H 0 21.996 3.541 23.092 +SKZ H17A H17A H H 0 20.560 2.812 23.119 +SKZ H21 H21 H H 0 23.779 10.925 19.141 +SKZ H21A H21A H H 0 23.229 9.493 18.842 +SKZ H22 H22 H H 0 22.806 10.931 21.224 +SKZ H22A H22A H H 0 23.695 9.669 21.085 +SKZ H26 H26 H H 0 19.781 10.891 23.320 +SKZ H26A H26A H H 0 21.072 11.510 22.590 +SKZ HN26 HN26 H H 0 20.023 10.140 18.872 +SKZ H27 H27 H H 0 22.106 11.295 17.696 +SKZ H27A H27A H H 0 21.479 11.711 19.082 +SKZ HN28 HN28 H H 0 16.699 5.881 20.353 +SKZ H29 H29 H H 0 15.659 4.145 21.205 +SKZ H29A H29A H H 0 16.070 3.276 19.952 loop_ _chem_comp_acedrg.comp_id @@ -140,12 +139,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SKZ O5 FE SING n 2.04 0.08 2.04 0.08 -SKZ O2 FE SING n 2.04 0.08 2.04 0.08 -SKZ O24 FE SING n 2.04 0.08 2.04 0.08 -SKZ FE O14 SING n 2.04 0.08 2.04 0.08 -SKZ FE O16 SING n 2.04 0.08 2.04 0.08 -SKZ FE O27 SING n 2.04 0.08 2.04 0.08 +SKZ O5 FE SINGLE n 2.04 0.08 2.04 0.08 +SKZ O2 FE SINGLE n 2.04 0.08 2.04 0.08 +SKZ O24 FE SINGLE n 2.04 0.08 2.04 0.08 +SKZ FE O14 SINGLE n 2.04 0.08 2.04 0.08 +SKZ FE O16 SINGLE n 2.04 0.08 2.04 0.08 +SKZ FE O27 SINGLE n 2.04 0.08 2.04 0.08 SKZ C1 C6 SINGLE n 1.524 0.0200 1.524 0.0200 SKZ C1 C7 SINGLE n 1.524 0.0200 1.524 0.0200 SKZ C1 C3 SINGLE n 1.532 0.0163 1.532 0.0163 @@ -297,21 +296,21 @@ SKZ C11 C29 H29A 109.341 1.50 SKZ N28 C29 H29 108.989 1.50 SKZ N28 C29 H29A 108.989 1.50 SKZ H29 C29 H29A 107.932 1.94 -SKZ O2 FE O5 90.016 6.122 -SKZ O2 FE O24 90.016 6.122 -SKZ O2 FE O14 90.016 6.122 -SKZ O2 FE O16 180.0 10.177 -SKZ O2 FE O27 90.016 6.122 -SKZ O5 FE O24 90.016 6.122 -SKZ O5 FE O14 90.016 6.122 -SKZ O5 FE O16 90.016 6.122 -SKZ O5 FE O27 180.0 10.177 -SKZ O24 FE O14 180.0 10.177 -SKZ O24 FE O16 90.016 6.122 -SKZ O24 FE O27 90.016 6.122 -SKZ O14 FE O16 90.016 6.122 -SKZ O14 FE O27 90.016 6.122 -SKZ O16 FE O27 90.016 6.122 +SKZ O2 FE O5 90.02 6.12 +SKZ O2 FE O24 90.02 6.12 +SKZ O2 FE O14 90.02 6.12 +SKZ O2 FE O16 180.0 10.18 +SKZ O2 FE O27 90.02 6.12 +SKZ O5 FE O24 90.02 6.12 +SKZ O5 FE O14 90.02 6.12 +SKZ O5 FE O16 90.02 6.12 +SKZ O5 FE O27 180.0 10.18 +SKZ O24 FE O14 180.0 10.18 +SKZ O24 FE O16 90.02 6.12 +SKZ O24 FE O27 90.02 6.12 +SKZ O14 FE O16 90.02 6.12 +SKZ O14 FE O27 90.02 6.12 +SKZ O16 FE O27 90.02 6.12 loop_ _chem_comp_tor.comp_id @@ -323,31 +322,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SKZ sp2_sp3_2 O4 C3 C1 C6 120.000 20.0 6 -SKZ sp3_sp3_7 C7 C1 C6 C18 -60.000 10.0 3 -SKZ sp3_sp3_16 C6 C1 C7 C8 -60.000 10.0 3 -SKZ sp2_sp3_20 O14 N13 C12 C11 120.000 20.0 6 -SKZ sp2_sp2_5 C17 C15 N13 C12 180.000 5.0 2 -SKZ sp2_sp2_8 O16 C15 N13 O14 180.000 5.0 2 -SKZ sp2_sp2_9 N13 C15 C17 H17 180.000 5.0 2 -SKZ sp2_sp2_12 O16 C15 C17 H17A 180.000 5.0 2 -SKZ sp2_sp2_13 C6 C18 N26 C27 180.000 5.0 2 -SKZ sp2_sp2_16 O19 C18 N26 HN26 180.000 5.0 2 -SKZ sp3_sp3_46 C27 C21 C22 N23 180.000 10.0 3 -SKZ sp3_sp3_37 C22 C21 C27 N26 180.000 10.0 3 -SKZ sp2_sp3_26 O24 N23 C22 C21 120.000 20.0 6 -SKZ sp2_sp2_17 C26 C25 N23 C22 180.000 5.0 2 -SKZ sp2_sp2_20 O27 C25 N23 O24 180.000 5.0 2 -SKZ sp2_sp2_21 N23 C25 C26 H26 180.000 5.0 2 -SKZ sp2_sp2_24 O27 C25 C26 H26A 180.000 5.0 2 -SKZ sp2_sp3_32 C18 N26 C27 C21 120.000 20.0 6 -SKZ sp2_sp3_38 C8 N28 C29 C11 120.000 20.0 6 -SKZ sp2_sp3_8 O19 C18 C6 C1 120.000 20.0 6 -SKZ sp2_sp3_14 O9 C8 C7 C1 120.000 20.0 6 -SKZ sp2_sp2_1 C7 C8 N28 C29 180.000 5.0 2 -SKZ sp2_sp2_4 O9 C8 N28 HN28 180.000 5.0 2 -SKZ sp3_sp3_28 C29 C11 C12 N13 180.000 10.0 3 -SKZ sp3_sp3_19 C12 C11 C29 N28 180.000 10.0 3 +SKZ sp2_sp3_1 O4 C3 C1 C6 120.000 20.0 6 +SKZ sp3_sp3_1 C7 C1 C6 C18 -60.000 10.0 3 +SKZ sp3_sp3_2 C6 C1 C7 C8 -60.000 10.0 3 +SKZ sp2_sp3_2 O14 N13 C12 C11 120.000 20.0 6 +SKZ sp2_sp2_1 O16 C15 N13 C12 0.000 5.0 2 +SKZ sp2_sp2_2 N13 C15 C17 H17 180.000 5.0 2 +SKZ sp2_sp2_3 C6 C18 N26 C27 180.000 5.0 2 +SKZ sp3_sp3_3 C27 C21 C22 N23 180.000 10.0 3 +SKZ sp3_sp3_4 C22 C21 C27 N26 180.000 10.0 3 +SKZ sp2_sp3_3 O24 N23 C22 C21 120.000 20.0 6 +SKZ sp2_sp2_4 O27 C25 N23 C22 0.000 5.0 2 +SKZ sp2_sp2_5 N23 C25 C26 H26 180.000 5.0 2 +SKZ sp2_sp3_4 C18 N26 C27 C21 120.000 20.0 6 +SKZ sp2_sp3_5 C8 N28 C29 C11 120.000 20.0 6 +SKZ sp2_sp3_6 O19 C18 C6 C1 120.000 20.0 6 +SKZ sp2_sp3_7 O9 C8 C7 C1 120.000 20.0 6 +SKZ sp2_sp2_6 C7 C8 N28 C29 180.000 5.0 2 +SKZ sp3_sp3_5 C29 C11 C12 N13 180.000 10.0 3 +SKZ sp3_sp3_6 C12 C11 C29 N28 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -414,14 +407,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SKZ acedrg 290 "dictionary generator" -SKZ acedrg_database 12 "data source" -SKZ rdkit 2019.09.1 "Chemoinformatics tool" -SKZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SKZ servalcat 0.4.62 'optimization tool' +SKZ acedrg 311 'dictionary generator' +SKZ 'acedrg_database' 12 'data source' +SKZ rdkit 2019.09.1 'Chemoinformatics tool' +SKZ servalcat 0.4.93 'optimization tool' +SKZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SMO.cif b/s/SMO.cif index ded3c16af6..2763f89840 100644 --- a/s/SMO.cif +++ b/s/SMO.cif @@ -13,16 +13,17 @@ data_comp_SMO loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SMO S S S -2.00 132.941 74.040 119.205 -SMO MO MO MO 0.00 132.039 72.132 120.285 -SMO OM2 O O -2.00 132.306 72.842 121.762 -SMO OM1 O O -2.00 130.527 72.815 120.229 +SMO S S S S -2.00 132.941 74.040 119.205 +SMO MO MO MO MO 0.00 132.039 72.132 120.285 +SMO OM2 OM2 O O -2.00 132.306 72.842 121.762 +SMO OM1 OM1 O O -2.00 130.527 72.815 120.229 loop_ _chem_comp_bond.comp_id @@ -42,11 +43,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SMO acedrg 302 'dictionary generator' +SMO acedrg 311 'dictionary generator' SMO 'acedrg_database' 12 'data source' SMO rdkit 2019.09.1 'Chemoinformatics tool' -SMO servalcat 0.4.92 'optimization tool' -SMO metalCoord 0.1.51 'metal coordination analysis' +SMO metalCoord 0.1.63 'metal coordination analysis' +SMO servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id diff --git a/s/SMU.cif b/s/SMU.cif index f90bd02af5..10f9e06fa8 100644 --- a/s/SMU.cif +++ b/s/SMU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SMU SMU "[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese" NON-POLYMER 56 36 . data_comp_SMU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,63 +20,63 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SMU MN1 MN1 MN MN 2.00 6.147 -17.516 10.528 -SMU C1 C1 C CR5 0 6.594 -19.920 12.332 -SMU C10 C10 C C1 0 5.819 -14.203 9.809 -SMU C11 C11 C CR5 0 5.638 -15.113 8.737 -SMU C12 C12 C CR15 0 5.342 -14.737 7.463 -SMU C13 C13 C CR15 0 5.244 -15.847 6.723 -SMU C14 C14 C CR5 0 5.484 -16.935 7.555 -SMU C15 C15 C C 0 5.485 -18.300 7.214 -SMU C16 C16 C CR5 0 5.734 -19.378 8.084 -SMU C17 C17 C CR15 0 5.788 -20.733 7.773 -SMU C18 C18 C CR15 0 6.048 -21.401 8.902 -SMU C19 C19 C CR5 0 6.155 -20.490 9.908 -SMU C2 C2 C CR15 0 6.825 -20.299 13.619 -SMU C20 C20 C C1 0 6.430 -20.829 11.256 -SMU C21 C21 C CR6 0 7.076 -16.392 15.279 -SMU C22 C22 C CR16 0 8.385 -16.220 15.708 -SMU C23 C23 C CR16 0 8.659 -15.907 17.028 -SMU C24 C24 C CR16 0 7.632 -15.762 17.932 -SMU C25 C25 C CR16 0 6.329 -15.930 17.522 -SMU C26 C26 C CR16 0 6.050 -16.243 16.202 -SMU C27 C27 C CR6 0 5.188 -18.643 5.784 -SMU C28 C28 C CR16 0 6.209 -18.714 4.846 -SMU C29 C29 C CR16 0 5.932 -19.030 3.526 -SMU C3 C3 C CR15 0 6.925 -19.189 14.358 -SMU C30 C30 C CR16 0 4.638 -19.278 3.131 -SMU C31 C31 C CR16 0 3.616 -19.212 4.050 -SMU C32 C32 C CR16 0 3.887 -18.896 5.371 -SMU C4 C4 C CR5 0 6.751 -18.098 13.513 -SMU C5 C5 C C 0 6.776 -16.732 13.849 -SMU C6 C6 C CR5 0 6.549 -15.653 12.974 -SMU C7 C7 C CR15 0 6.565 -14.294 13.271 -SMU C8 C8 C CR15 0 6.299 -13.626 12.143 -SMU C9 C9 C CR5 0 6.118 -14.541 11.152 -SMU N1 N1 N NRD5 -1 6.539 -18.561 12.235 -SMU N2 N2 N NRD5 0 6.269 -15.807 11.636 -SMU N3 N3 N NRD5 -1 5.731 -16.471 8.826 -SMU N4 N4 N NRD5 0 5.969 -19.226 9.431 -SMU H1 H1 H H 0 5.732 -13.281 9.607 -SMU H2 H2 H H 0 5.226 -13.856 7.147 -SMU H3 H3 H H 0 5.047 -15.881 5.801 -SMU H4 H4 H H 0 5.664 -21.115 6.920 -SMU H5 H5 H H 0 6.138 -22.337 8.976 -SMU H6 H6 H H 0 6.904 -21.182 13.941 -SMU H7 H7 H H 0 6.514 -21.752 11.458 -SMU H8 H8 H H 0 9.093 -16.318 15.094 -SMU H9 H9 H H 0 9.552 -15.793 17.308 -SMU H10 H10 H H 0 7.820 -15.549 18.832 -SMU H11 H11 H H 0 5.624 -15.831 18.140 -SMU H12 H12 H H 0 5.156 -16.356 15.929 -SMU H13 H13 H H 0 7.097 -18.545 5.109 -SMU H14 H14 H H 0 6.633 -19.075 2.897 -SMU H15 H15 H H 0 7.085 -19.156 15.287 -SMU H16 H16 H H 0 4.451 -19.494 2.231 -SMU H17 H17 H H 0 2.729 -19.382 3.780 -SMU H18 H18 H H 0 3.183 -18.852 5.994 -SMU H19 H19 H H 0 6.732 -13.908 14.115 -SMU H20 H20 H H 0 6.248 -12.688 12.061 +SMU MN1 MN1 MN MN 2.00 6.581 -17.526 10.467 +SMU C1 C1 C CR5 0 7.398 -19.904 12.133 +SMU C10 C10 C C1 0 6.628 -14.236 9.736 +SMU C11 C11 C CR5 0 6.229 -15.109 8.686 +SMU C12 C12 C CR15 0 5.829 -14.672 7.465 +SMU C13 C13 C CR15 0 5.526 -15.745 6.728 +SMU C14 C14 C CR5 0 5.777 -16.888 7.488 +SMU C15 C15 C C 0 5.594 -18.268 7.147 +SMU C16 C16 C CR5 0 6.098 -19.336 7.957 +SMU C17 C17 C CR15 0 6.338 -20.664 7.594 +SMU C18 C18 C CR15 0 6.804 -21.313 8.666 +SMU C19 C19 C CR5 0 6.861 -20.425 9.694 +SMU C2 C2 C CR15 0 7.645 -20.354 13.390 +SMU C20 C20 C C1 0 7.299 -20.762 11.003 +SMU C21 C21 C CR6 0 7.083 -16.428 15.319 +SMU C22 C22 C CR16 0 7.941 -16.885 16.317 +SMU C23 C23 C CR16 0 7.719 -16.575 17.648 +SMU C24 C24 C CR16 0 6.604 -15.863 18.017 +SMU C25 C25 C CR16 0 5.716 -15.444 17.058 +SMU C26 C26 C CR16 0 5.935 -15.745 15.724 +SMU C27 C27 C CR6 0 5.041 -18.680 5.802 +SMU C28 C28 C CR16 0 5.513 -18.134 4.610 +SMU C29 C29 C CR16 0 4.968 -18.502 3.391 +SMU C3 C3 C CR15 0 7.650 -19.297 14.209 +SMU C30 C30 C CR16 0 3.899 -19.363 3.342 +SMU C31 C31 C CR16 0 3.381 -19.873 4.507 +SMU C32 C32 C CR16 0 3.924 -19.511 5.729 +SMU C4 C4 C CR5 0 7.386 -18.154 13.454 +SMU C5 C5 C C 0 7.296 -16.784 13.865 +SMU C6 C6 C CR5 0 7.175 -15.709 12.936 +SMU C7 C7 C CR15 0 7.454 -14.367 13.181 +SMU C8 C8 C CR15 0 7.264 -13.687 12.045 +SMU C9 C9 C CR5 0 6.918 -14.585 11.082 +SMU N1 N1 N NRD5 -1 7.215 -18.554 12.140 +SMU N2 N2 N NRD5 1 6.882 -15.844 11.600 +SMU N3 N3 N NRD5 -1 6.204 -16.471 8.736 +SMU N4 N4 N NRD5 1 6.435 -19.198 9.286 +SMU H1 H1 H H 0 6.710 -13.318 9.513 +SMU H2 H2 H H 0 5.752 -13.776 7.184 +SMU H3 H3 H H 0 5.218 -15.728 5.839 +SMU H4 H4 H H 0 6.205 -21.039 6.739 +SMU H5 H5 H H 0 7.047 -22.223 8.693 +SMU H6 H6 H H 0 7.796 -21.248 13.649 +SMU H7 H7 H H 0 7.555 -21.665 11.139 +SMU H8 H8 H H 0 8.719 -17.359 16.077 +SMU H9 H9 H H 0 8.331 -16.864 18.305 +SMU H10 H10 H H 0 6.450 -15.662 18.927 +SMU H11 H11 H H 0 4.950 -14.955 17.308 +SMU H12 H12 H H 0 5.321 -15.444 15.077 +SMU H13 H13 H H 0 6.256 -17.556 4.627 +SMU H14 H14 H H 0 5.325 -18.150 2.592 +SMU H15 H15 H H 0 7.806 -19.328 15.136 +SMU H16 H16 H H 0 3.522 -19.604 2.511 +SMU H17 H17 H H 0 2.647 -20.464 4.477 +SMU H18 H18 H H 0 3.568 -19.877 6.520 +SMU H19 H19 H H 0 7.698 -13.996 14.013 +SMU H20 H20 H H 0 7.363 -12.755 11.939 loop_ _chem_comp_acedrg.comp_id @@ -150,10 +149,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SMU N3 MN1 SING n 1.86 0.05 1.86 0.05 -SMU N4 MN1 SING n 1.86 0.05 1.86 0.05 -SMU MN1 N2 SING n 1.86 0.05 1.86 0.05 -SMU MN1 N1 SING n 1.86 0.05 1.86 0.05 +SMU N3 MN1 SINGLE n 2.02 0.03 2.02 0.03 +SMU N4 MN1 SINGLE n 2.02 0.03 2.02 0.03 +SMU MN1 N2 SINGLE n 2.02 0.03 2.02 0.03 +SMU MN1 N1 SINGLE n 2.02 0.03 2.02 0.03 SMU C29 C30 SINGLE y 1.376 0.0130 1.376 0.0130 SMU C30 C31 DOUBLE y 1.376 0.0151 1.376 0.0151 SMU C28 C29 DOUBLE y 1.385 0.0100 1.385 0.0100 @@ -224,112 +223,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SMU C20 C1 N1 122.380 3.00 -SMU C20 C1 C2 128.569 3.00 -SMU N1 C1 C2 109.051 2.03 -SMU C11 C10 C9 124.237 3.00 -SMU C11 C10 H1 117.882 3.00 -SMU C9 C10 H1 117.882 3.00 -SMU C12 C11 N3 109.051 2.03 -SMU C12 C11 C10 128.569 3.00 -SMU N3 C11 C10 122.380 3.00 -SMU C13 C12 C11 107.995 3.00 -SMU C13 C12 H2 125.406 1.50 -SMU C11 C12 H2 126.598 1.50 -SMU C12 C13 C14 108.413 3.00 -SMU C12 C13 H3 126.258 1.50 -SMU C14 C13 H3 125.330 3.00 -SMU C13 C14 C15 128.983 3.00 -SMU C13 C14 N3 108.406 1.50 -SMU C15 C14 N3 122.611 3.00 -SMU C27 C15 C14 116.754 3.00 -SMU C27 C15 C16 116.754 3.00 -SMU C14 C15 C16 126.493 3.00 -SMU C15 C16 C17 128.983 3.00 -SMU C15 C16 N4 122.611 3.00 -SMU C17 C16 N4 108.406 1.50 -SMU C16 C17 C18 108.413 3.00 -SMU C16 C17 H4 125.330 3.00 -SMU C18 C17 H4 126.258 1.50 -SMU C17 C18 C19 107.995 3.00 -SMU C17 C18 H5 125.406 1.50 -SMU C19 C18 H5 126.598 1.50 -SMU C18 C19 N4 109.051 2.03 -SMU C18 C19 C20 128.569 3.00 -SMU N4 C19 C20 122.380 3.00 -SMU C1 C2 C3 107.995 3.00 -SMU C1 C2 H6 126.598 1.50 -SMU C3 C2 H6 125.406 1.50 -SMU C19 C20 C1 124.237 3.00 -SMU C19 C20 H7 117.882 3.00 -SMU C1 C20 H7 117.882 3.00 -SMU C5 C21 C22 120.750 1.50 -SMU C5 C21 C26 120.750 1.50 -SMU C22 C21 C26 118.500 1.50 -SMU C21 C22 C23 120.559 1.50 -SMU C21 C22 H8 119.717 1.50 -SMU C23 C22 H8 119.724 1.50 -SMU C22 C23 C24 120.230 1.50 -SMU C22 C23 H9 119.830 1.50 -SMU C24 C23 H9 119.940 1.50 -SMU C23 C24 C25 119.922 1.50 -SMU C23 C24 H10 120.039 1.50 -SMU C25 C24 H10 120.039 1.50 -SMU C26 C25 C24 120.230 1.50 -SMU C26 C25 H11 119.830 1.50 -SMU C24 C25 H11 119.940 1.50 -SMU C21 C26 C25 120.559 1.50 -SMU C21 C26 H12 119.717 1.50 -SMU C25 C26 H12 119.724 1.50 -SMU C28 C27 C32 118.500 1.50 -SMU C28 C27 C15 120.750 1.50 -SMU C32 C27 C15 120.750 1.50 -SMU C29 C28 C27 120.559 1.50 -SMU C29 C28 H13 119.724 1.50 -SMU C27 C28 H13 119.717 1.50 -SMU C30 C29 C28 120.230 1.50 -SMU C30 C29 H14 119.940 1.50 -SMU C28 C29 H14 119.830 1.50 -SMU C4 C3 C2 108.413 3.00 -SMU C4 C3 H15 125.330 3.00 -SMU C2 C3 H15 126.258 1.50 -SMU C29 C30 C31 119.922 1.50 -SMU C29 C30 H16 120.039 1.50 -SMU C31 C30 H16 120.039 1.50 -SMU C30 C31 C32 120.230 1.50 -SMU C30 C31 H17 119.940 1.50 -SMU C32 C31 H17 119.830 1.50 -SMU C31 C32 C27 120.559 1.50 -SMU C31 C32 H18 119.724 1.50 -SMU C27 C32 H18 119.717 1.50 -SMU N1 C4 C5 122.611 3.00 -SMU N1 C4 C3 108.406 1.50 -SMU C5 C4 C3 128.983 3.00 -SMU C6 C5 C4 126.493 3.00 -SMU C6 C5 C21 116.754 3.00 -SMU C4 C5 C21 116.754 3.00 -SMU N2 C6 C7 108.406 1.50 -SMU N2 C6 C5 122.611 3.00 -SMU C7 C6 C5 128.983 3.00 -SMU C8 C7 C6 108.413 3.00 -SMU C8 C7 H19 126.258 1.50 -SMU C6 C7 H19 125.330 3.00 -SMU C9 C8 C7 107.995 3.00 -SMU C9 C8 H20 126.598 1.50 -SMU C7 C8 H20 125.406 1.50 -SMU C10 C9 N2 122.380 3.00 -SMU C10 C9 C8 128.569 3.00 -SMU N2 C9 C8 109.051 2.03 -SMU C1 N1 C4 106.135 1.50 -SMU C9 N2 C6 106.135 1.50 -SMU C14 N3 C11 106.135 1.50 -SMU C16 N4 C19 106.135 1.50 -SMU N3 MN1 N4 90.0 5.0 -SMU N3 MN1 N1 180.0 5.0 -SMU N3 MN1 N2 90.0 5.0 -SMU N4 MN1 N1 90.0 5.0 -SMU N4 MN1 N2 180.0 5.0 -SMU N1 MN1 N2 90.0 5.0 +SMU MN1 N3 C14 126.9325 5.0 +SMU MN1 N3 C11 126.9325 5.0 +SMU MN1 N4 C16 126.9325 5.0 +SMU MN1 N4 C19 126.9325 5.0 +SMU MN1 N2 C9 126.9325 5.0 +SMU MN1 N2 C6 126.9325 5.0 +SMU MN1 N1 C1 126.9325 5.0 +SMU MN1 N1 C4 126.9325 5.0 +SMU C20 C1 N1 122.380 3.00 +SMU C20 C1 C2 128.569 3.00 +SMU N1 C1 C2 109.051 2.03 +SMU C11 C10 C9 124.237 3.00 +SMU C11 C10 H1 117.882 3.00 +SMU C9 C10 H1 117.882 3.00 +SMU C12 C11 N3 109.051 2.03 +SMU C12 C11 C10 128.569 3.00 +SMU N3 C11 C10 122.380 3.00 +SMU C13 C12 C11 107.995 3.00 +SMU C13 C12 H2 125.406 1.50 +SMU C11 C12 H2 126.598 1.50 +SMU C12 C13 C14 108.413 3.00 +SMU C12 C13 H3 126.258 1.50 +SMU C14 C13 H3 125.330 3.00 +SMU C13 C14 C15 128.983 3.00 +SMU C13 C14 N3 108.406 1.50 +SMU C15 C14 N3 122.611 3.00 +SMU C27 C15 C14 116.754 3.00 +SMU C27 C15 C16 116.754 3.00 +SMU C14 C15 C16 126.493 3.00 +SMU C15 C16 C17 128.983 3.00 +SMU C15 C16 N4 122.611 3.00 +SMU C17 C16 N4 108.406 1.50 +SMU C16 C17 C18 108.413 3.00 +SMU C16 C17 H4 125.330 3.00 +SMU C18 C17 H4 126.258 1.50 +SMU C17 C18 C19 107.995 3.00 +SMU C17 C18 H5 125.406 1.50 +SMU C19 C18 H5 126.598 1.50 +SMU C18 C19 N4 109.051 2.03 +SMU C18 C19 C20 128.569 3.00 +SMU N4 C19 C20 122.380 3.00 +SMU C1 C2 C3 107.995 3.00 +SMU C1 C2 H6 126.598 1.50 +SMU C3 C2 H6 125.406 1.50 +SMU C19 C20 C1 124.237 3.00 +SMU C19 C20 H7 117.882 3.00 +SMU C1 C20 H7 117.882 3.00 +SMU C5 C21 C22 120.750 1.50 +SMU C5 C21 C26 120.750 1.50 +SMU C22 C21 C26 118.500 1.50 +SMU C21 C22 C23 120.559 1.50 +SMU C21 C22 H8 119.717 1.50 +SMU C23 C22 H8 119.724 1.50 +SMU C22 C23 C24 120.230 1.50 +SMU C22 C23 H9 119.830 1.50 +SMU C24 C23 H9 119.940 1.50 +SMU C23 C24 C25 119.922 1.50 +SMU C23 C24 H10 120.039 1.50 +SMU C25 C24 H10 120.039 1.50 +SMU C26 C25 C24 120.230 1.50 +SMU C26 C25 H11 119.830 1.50 +SMU C24 C25 H11 119.940 1.50 +SMU C21 C26 C25 120.559 1.50 +SMU C21 C26 H12 119.717 1.50 +SMU C25 C26 H12 119.724 1.50 +SMU C28 C27 C32 118.500 1.50 +SMU C28 C27 C15 120.750 1.50 +SMU C32 C27 C15 120.750 1.50 +SMU C29 C28 C27 120.559 1.50 +SMU C29 C28 H13 119.724 1.50 +SMU C27 C28 H13 119.717 1.50 +SMU C30 C29 C28 120.230 1.50 +SMU C30 C29 H14 119.940 1.50 +SMU C28 C29 H14 119.830 1.50 +SMU C4 C3 C2 108.413 3.00 +SMU C4 C3 H15 125.330 3.00 +SMU C2 C3 H15 126.258 1.50 +SMU C29 C30 C31 119.922 1.50 +SMU C29 C30 H16 120.039 1.50 +SMU C31 C30 H16 120.039 1.50 +SMU C30 C31 C32 120.230 1.50 +SMU C30 C31 H17 119.940 1.50 +SMU C32 C31 H17 119.830 1.50 +SMU C31 C32 C27 120.559 1.50 +SMU C31 C32 H18 119.724 1.50 +SMU C27 C32 H18 119.717 1.50 +SMU N1 C4 C5 122.611 3.00 +SMU N1 C4 C3 108.406 1.50 +SMU C5 C4 C3 128.983 3.00 +SMU C6 C5 C4 126.493 3.00 +SMU C6 C5 C21 116.754 3.00 +SMU C4 C5 C21 116.754 3.00 +SMU N2 C6 C7 108.406 1.50 +SMU N2 C6 C5 122.611 3.00 +SMU C7 C6 C5 128.983 3.00 +SMU C8 C7 C6 108.413 3.00 +SMU C8 C7 H19 126.258 1.50 +SMU C6 C7 H19 125.330 3.00 +SMU C9 C8 C7 107.995 3.00 +SMU C9 C8 H20 126.598 1.50 +SMU C7 C8 H20 125.406 1.50 +SMU C10 C9 N2 122.380 3.00 +SMU C10 C9 C8 128.569 3.00 +SMU N2 C9 C8 109.051 2.03 +SMU C1 N1 C4 106.135 1.50 +SMU C9 N2 C6 106.135 1.50 +SMU C14 N3 C11 106.135 1.50 +SMU C16 N4 C19 106.135 1.50 +SMU N3 MN1 N4 89.89 9.2 +SMU N3 MN1 N1 168.75 11.4 +SMU N3 MN1 N2 89.89 9.2 +SMU N4 MN1 N1 89.89 9.2 +SMU N4 MN1 N2 168.75 11.4 +SMU N1 MN1 N2 89.89 9.2 loop_ _chem_comp_tor.comp_id @@ -341,88 +348,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SMU const_129 N1 C1 C2 C3 0.000 0.0 1 -SMU const_132 C20 C1 C2 H6 0.000 0.0 1 -SMU sp2_sp2_125 C2 C1 C20 C19 180.000 5.0 2 -SMU sp2_sp2_128 N1 C1 C20 H7 180.000 5.0 2 -SMU const_29 C2 C1 N1 C4 0.000 0.0 1 -SMU sp2_sp2_121 C18 C19 C20 C1 180.000 5.0 2 -SMU sp2_sp2_124 N4 C19 C20 H7 180.000 5.0 2 -SMU const_27 C18 C19 N4 C16 0.000 0.0 1 -SMU const_37 C1 C2 C3 C4 0.000 0.0 1 -SMU const_40 H6 C2 C3 H15 0.000 0.0 1 -SMU const_41 C26 C21 C22 C23 0.000 0.0 1 -SMU const_44 C5 C21 C22 H8 0.000 0.0 1 -SMU const_149 C22 C21 C26 C25 0.000 0.0 1 -SMU const_152 C5 C21 C26 H12 0.000 0.0 1 -SMU sp2_sp2_145 C22 C21 C5 C6 180.000 5.0 2 -SMU sp2_sp2_148 C26 C21 C5 C4 180.000 5.0 2 -SMU const_45 C21 C22 C23 C24 0.000 0.0 1 -SMU const_48 H8 C22 C23 H9 0.000 0.0 1 -SMU const_49 C22 C23 C24 C25 0.000 0.0 1 -SMU const_52 H9 C23 C24 H10 0.000 0.0 1 -SMU const_53 C23 C24 C25 C26 0.000 0.0 1 -SMU const_56 H10 C24 C25 H11 0.000 0.0 1 -SMU const_57 C24 C25 C26 C21 0.000 0.0 1 -SMU const_60 H11 C25 C26 H12 0.000 0.0 1 -SMU const_61 C32 C27 C28 C29 0.000 0.0 1 -SMU const_64 C15 C27 C28 H13 0.000 0.0 1 -SMU const_93 C28 C27 C32 C31 0.000 0.0 1 -SMU const_96 C15 C27 C32 H18 0.000 0.0 1 -SMU sp2_sp2_113 C9 C10 C11 C12 180.000 5.0 2 -SMU sp2_sp2_116 H1 C10 C11 N3 180.000 5.0 2 -SMU sp2_sp2_117 C11 C10 C9 C8 180.000 5.0 2 -SMU sp2_sp2_120 H1 C10 C9 N2 180.000 5.0 2 -SMU const_65 C27 C28 C29 C30 0.000 0.0 1 -SMU const_68 H13 C28 C29 H14 0.000 0.0 1 -SMU const_69 C28 C29 C30 C31 0.000 0.0 1 -SMU const_72 H14 C29 C30 H16 0.000 0.0 1 -SMU const_33 C2 C3 C4 N1 0.000 0.0 1 -SMU const_36 H15 C3 C4 C5 0.000 0.0 1 -SMU const_73 C29 C30 C31 C32 0.000 0.0 1 -SMU const_76 H16 C30 C31 H17 0.000 0.0 1 -SMU const_77 C30 C31 C32 C27 0.000 0.0 1 -SMU const_80 H17 C31 C32 H18 0.000 0.0 1 -SMU sp2_sp2_141 C3 C4 C5 C6 180.000 5.0 2 -SMU sp2_sp2_144 N1 C4 C5 C21 180.000 5.0 2 -SMU const_31 C3 C4 N1 C1 0.000 0.0 1 -SMU sp2_sp2_137 C4 C5 C6 C7 180.000 5.0 2 -SMU sp2_sp2_140 C21 C5 C6 N2 180.000 5.0 2 -SMU const_133 N2 C6 C7 C8 0.000 0.0 1 -SMU const_136 C5 C6 C7 H19 0.000 0.0 1 -SMU const_81 C7 C6 N2 C9 0.000 0.0 1 -SMU const_89 C6 C7 C8 C9 0.000 0.0 1 -SMU const_92 H19 C7 C8 H20 0.000 0.0 1 -SMU const_sp2_sp2_1 N3 C11 C12 C13 0.000 0.0 1 -SMU const_sp2_sp2_4 C10 C11 C12 H2 0.000 0.0 1 -SMU const_111 C12 C11 N3 C14 0.000 0.0 1 -SMU const_85 C7 C8 C9 N2 0.000 0.0 1 -SMU const_88 H20 C8 C9 C10 0.000 0.0 1 -SMU const_83 C8 C9 N2 C6 0.000 0.0 1 -SMU const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -SMU const_sp2_sp2_8 H2 C12 C13 H3 0.000 0.0 1 -SMU const_sp2_sp2_9 C12 C13 C14 N3 0.000 0.0 1 -SMU const_12 H3 C13 C14 C15 0.000 0.0 1 -SMU const_13 C13 C14 N3 C11 0.000 0.0 1 -SMU sp2_sp2_101 C13 C14 C15 C27 180.000 5.0 2 -SMU sp2_sp2_104 N3 C14 C15 C16 180.000 5.0 2 -SMU sp2_sp2_97 C14 C15 C27 C28 180.000 5.0 2 -SMU sp2_sp2_100 C16 C15 C27 C32 180.000 5.0 2 -SMU sp2_sp2_105 C27 C15 C16 C17 180.000 5.0 2 -SMU sp2_sp2_108 C14 C15 C16 N4 180.000 5.0 2 -SMU const_109 C17 C16 N4 C19 0.000 0.0 1 -SMU const_15 N4 C16 C17 C18 0.000 0.0 1 -SMU const_18 C15 C16 C17 H4 0.000 0.0 1 -SMU const_19 C16 C17 C18 C19 0.000 0.0 1 -SMU const_22 H4 C17 C18 H5 0.000 0.0 1 -SMU const_23 C17 C18 C19 N4 0.000 0.0 1 -SMU const_26 H5 C18 C19 C20 0.000 0.0 1 +SMU const_0 C20 C1 C2 C3 180.000 0.0 1 +SMU sp2_sp2_1 N1 C1 C20 C19 0.000 5.0 2 +SMU const_1 C20 C1 N1 C4 180.000 0.0 1 +SMU sp2_sp2_2 C18 C19 C20 C1 180.000 5.0 2 +SMU const_2 C20 C19 N4 C16 180.000 0.0 1 +SMU const_3 C1 C2 C3 C4 0.000 0.0 1 +SMU const_4 C5 C21 C22 C23 180.000 0.0 1 +SMU const_5 C5 C21 C26 C25 180.000 0.0 1 +SMU sp2_sp2_3 C22 C21 C5 C6 180.000 5.0 2 +SMU const_6 C21 C22 C23 C24 0.000 0.0 1 +SMU const_7 C22 C23 C24 C25 0.000 0.0 1 +SMU const_8 C23 C24 C25 C26 0.000 0.0 1 +SMU const_9 C24 C25 C26 C21 0.000 0.0 1 +SMU const_10 C15 C27 C28 C29 180.000 0.0 1 +SMU const_11 C15 C27 C32 C31 180.000 0.0 1 +SMU sp2_sp2_4 C9 C10 C11 C12 180.000 5.0 2 +SMU sp2_sp2_5 C11 C10 C9 N2 0.000 5.0 2 +SMU const_12 C27 C28 C29 C30 0.000 0.0 1 +SMU const_13 C28 C29 C30 C31 0.000 0.0 1 +SMU const_14 C2 C3 C4 C5 180.000 0.0 1 +SMU const_15 C29 C30 C31 C32 0.000 0.0 1 +SMU const_16 C30 C31 C32 C27 0.000 0.0 1 +SMU sp2_sp2_6 N1 C4 C5 C6 0.000 5.0 2 +SMU const_17 C5 C4 N1 C1 180.000 0.0 1 +SMU sp2_sp2_7 C4 C5 C6 N2 0.000 5.0 2 +SMU const_18 C5 C6 C7 C8 180.000 0.0 1 +SMU const_19 C5 C6 N2 C9 180.000 0.0 1 +SMU const_20 C6 C7 C8 C9 0.000 0.0 1 +SMU const_21 C10 C11 C12 C13 180.000 0.0 1 +SMU const_22 C10 C11 N3 C14 180.000 0.0 1 +SMU const_23 C7 C8 C9 C10 180.000 0.0 1 +SMU const_24 C10 C9 N2 C6 180.000 0.0 1 +SMU const_25 C11 C12 C13 C14 0.000 0.0 1 +SMU const_26 C12 C13 C14 C15 180.000 0.0 1 +SMU const_27 C15 C14 N3 C11 180.000 0.0 1 +SMU sp2_sp2_8 C13 C14 C15 C27 180.000 5.0 2 +SMU sp2_sp2_9 C14 C15 C27 C28 180.000 5.0 2 +SMU sp2_sp2_10 C27 C15 C16 C17 180.000 5.0 2 +SMU const_28 C15 C16 N4 C19 180.000 0.0 1 +SMU const_29 C15 C16 C17 C18 180.000 0.0 1 +SMU const_30 C16 C17 C18 C19 0.000 0.0 1 +SMU const_31 C17 C18 C19 C20 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SMU plan-11 MN1 0.060 +SMU plan-11 N3 0.060 +SMU plan-11 C14 0.060 +SMU plan-11 C11 0.060 +SMU plan-12 MN1 0.060 +SMU plan-12 N4 0.060 +SMU plan-12 C16 0.060 +SMU plan-12 C19 0.060 +SMU plan-13 MN1 0.060 +SMU plan-13 N2 0.060 +SMU plan-13 C9 0.060 +SMU plan-13 C6 0.060 +SMU plan-14 MN1 0.060 +SMU plan-14 N1 0.060 +SMU plan-14 C1 0.060 +SMU plan-14 C4 0.060 SMU plan-1 C1 0.020 SMU plan-1 C2 0.020 SMU plan-1 C20 0.020 @@ -543,14 +532,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SMU acedrg 290 "dictionary generator" -SMU acedrg_database 12 "data source" -SMU rdkit 2019.09.1 "Chemoinformatics tool" -SMU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SMU servalcat 0.4.62 'optimization tool' +SMU acedrg 311 'dictionary generator' +SMU 'acedrg_database' 12 'data source' +SMU rdkit 2019.09.1 'Chemoinformatics tool' +SMU servalcat 0.4.93 'optimization tool' +SMU metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SNF.cif b/s/SNF.cif index ba71fb483d..e9d6ab4c41 100644 --- a/s/SNF.cif +++ b/s/SNF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SNF SNF "(N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt" NON-POLYMER 35 19 . data_comp_SNF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,42 +20,42 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SNF NI NI NI NI 0.00 7.339 23.023 21.640 -SNF C10 C10 C CR16 0 3.914 22.623 19.765 -SNF C11 C11 C CR16 0 2.853 22.800 20.629 -SNF C12 C12 C CR16 0 3.101 22.908 21.974 -SNF C7 C7 C CR16 0 4.404 22.833 22.411 -SNF N8 N8 N NRD6 0 5.454 22.661 21.598 -SNF C9 C9 C CR6 0 5.199 22.555 20.282 -SNF C20 C20 C C1 0 6.377 22.371 19.412 -SNF N19 N19 N N 0 7.574 22.379 19.860 -SNF C18 C18 C CH1 0 8.700 22.961 19.120 -SNF C21 C21 C CH3 0 9.774 21.883 18.980 -SNF C16 C16 C CH2 0 9.221 24.193 19.853 -SNF N15 N15 N N 0 8.668 24.322 21.202 -SNF C14 C14 C C1 0 9.366 24.417 22.249 -SNF C1 C1 C CR6 0 9.019 23.707 23.495 -SNF N2 N2 N NRD6 0 7.834 23.071 23.493 -SNF C3 C3 C CR16 0 7.494 22.409 24.606 -SNF C4 C4 C CR16 0 8.286 22.344 25.730 -SNF C5 C5 C CR16 0 9.495 22.992 25.718 -SNF C6 C6 C CR16 0 9.874 23.683 24.586 -SNF H1 H1 H H 0 3.771 22.547 18.846 -SNF H2 H2 H H 0 1.971 22.847 20.299 -SNF H3 H3 H H 0 2.394 23.030 22.587 -SNF H4 H4 H H 0 4.571 22.908 23.338 -SNF H5 H5 H H 0 6.232 22.249 18.485 -SNF H7 H7 H H 0 8.401 23.230 18.220 -SNF H8 H8 H H 0 10.531 22.236 18.481 -SNF H9 H9 H H 0 9.405 21.120 18.505 -SNF H10 H10 H H 0 10.071 21.599 19.862 -SNF H11 H11 H H 0 8.978 24.991 19.338 -SNF H12 H12 H H 0 10.203 24.166 19.902 -SNF H13 H13 H H 0 10.157 24.936 22.243 -SNF H15 H15 H H 0 6.662 21.962 24.616 -SNF H16 H16 H H 0 8.002 21.865 26.491 -SNF H17 H17 H H 0 10.059 22.967 26.474 -SNF H18 H18 H H 0 10.692 24.132 24.554 +SNF NI NI NI NI 0.00 7.635 22.973 21.548 +SNF C10 C10 C CR16 0 3.943 22.233 19.901 +SNF C11 C11 C CR16 0 3.019 21.975 20.893 +SNF C12 C12 C CR16 0 3.440 21.927 22.199 +SNF C7 C7 C CR16 0 4.774 22.137 22.471 +SNF N8 N8 N NRD6 1 5.694 22.395 21.533 +SNF C9 C9 C CR6 0 5.268 22.428 20.259 +SNF C20 C20 C C1 0 6.327 22.712 19.276 +SNF N19 N19 N N 1 7.535 22.840 19.664 +SNF C18 C18 C CH1 0 8.699 23.162 18.829 +SNF C21 C21 C CH3 0 9.201 21.890 18.145 +SNF C16 C16 C CH2 0 9.752 23.774 19.740 +SNF N15 N15 N N 1 9.342 23.663 21.138 +SNF C14 C14 C C1 0 9.980 24.031 22.160 +SNF C1 C1 C CR6 0 9.372 23.863 23.491 +SNF N2 N2 N NRD6 1 8.144 23.318 23.473 +SNF C3 C3 C CR16 0 7.544 23.141 24.657 +SNF C4 C4 C CR16 0 8.112 23.486 25.863 +SNF C5 C5 C CR16 0 9.366 24.044 25.864 +SNF C6 C6 C CR16 0 10.013 24.239 24.662 +SNF H1 H1 H H 0 3.684 22.270 19.005 +SNF H2 H2 H H 0 2.112 21.835 20.677 +SNF H3 H3 H H 0 2.830 21.754 22.896 +SNF H4 H4 H H 0 5.053 22.101 23.365 +SNF H5 H5 H H 0 6.113 22.798 18.359 +SNF H7 H7 H H 0 8.441 23.821 18.143 +SNF H8 H8 H H 0 9.983 22.095 17.604 +SNF H9 H9 H H 0 8.501 21.532 17.574 +SNF H10 H10 H H 0 9.437 21.227 18.817 +SNF H11 H11 H H 0 9.868 24.720 19.513 +SNF H12 H12 H H 0 10.618 23.327 19.619 +SNF H13 H13 H H 0 10.842 24.413 22.097 +SNF H15 H15 H H 0 6.688 22.761 24.666 +SNF H16 H16 H H 0 7.648 23.342 26.671 +SNF H17 H17 H H 0 9.780 24.290 26.675 +SNF H18 H18 H H 0 10.866 24.616 24.635 loop_ _chem_comp_acedrg.comp_id @@ -108,10 +107,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SNF N19 NI SING n 1.92 0.02 1.92 0.02 -SNF N15 NI SING n 1.92 0.02 1.92 0.02 -SNF N8 NI SING n 1.92 0.02 1.92 0.02 -SNF NI N2 SING n 1.92 0.02 1.92 0.02 +SNF N19 NI SINGLE n 1.91 0.05 1.91 0.05 +SNF N15 NI SINGLE n 1.91 0.05 1.91 0.05 +SNF N8 NI SINGLE n 1.91 0.05 1.91 0.05 +SNF NI N2 SINGLE n 1.91 0.05 1.91 0.05 SNF C18 C21 SINGLE n 1.524 0.0100 1.524 0.0100 SNF N19 C18 SINGLE n 1.464 0.0100 1.464 0.0100 SNF C18 C16 SINGLE n 1.514 0.0122 1.514 0.0122 @@ -156,70 +155,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SNF C9 C10 C11 118.938 1.50 -SNF C9 C10 H1 120.407 1.50 -SNF C11 C10 H1 120.655 1.50 -SNF C10 C11 C12 119.116 1.50 -SNF C10 C11 H2 120.426 1.50 -SNF C12 C11 H2 120.457 1.50 -SNF C11 C12 C7 118.499 1.50 -SNF C11 C12 H3 120.818 1.50 -SNF C7 C12 H3 120.683 1.50 -SNF N8 C7 C12 123.697 1.50 -SNF N8 C7 H4 117.882 1.50 -SNF C12 C7 H4 118.421 1.50 -SNF C9 N8 C7 117.245 1.50 -SNF C20 C9 C10 122.189 1.50 -SNF C20 C9 N8 115.306 1.50 -SNF C10 C9 N8 122.505 1.50 -SNF N19 C20 C9 122.311 1.50 -SNF N19 C20 H5 118.908 1.50 -SNF C9 C20 H5 118.781 2.68 -SNF C18 N19 C20 119.067 2.18 -SNF C21 C18 N19 108.737 1.50 -SNF C21 C18 C16 110.283 1.50 -SNF C21 C18 H7 109.563 1.50 -SNF N19 C18 C16 109.258 1.50 -SNF N19 C18 H7 109.552 1.50 -SNF C16 C18 H7 109.538 1.50 -SNF C18 C21 H8 109.476 1.50 -SNF C18 C21 H9 109.476 1.50 -SNF C18 C21 H10 109.476 1.50 -SNF H8 C21 H9 109.365 1.60 -SNF H8 C21 H10 109.365 1.60 -SNF H9 C21 H10 109.365 1.60 -SNF C18 C16 N15 111.917 1.50 -SNF C18 C16 H11 109.389 1.50 -SNF C18 C16 H12 109.389 1.50 -SNF N15 C16 H11 109.239 1.50 -SNF N15 C16 H12 109.239 1.50 -SNF H11 C16 H12 107.938 1.50 -SNF C16 N15 C14 118.397 3.00 -SNF N15 C14 C1 122.001 1.50 -SNF N15 C14 H13 119.528 3.00 -SNF C1 C14 H13 118.471 2.68 -SNF C14 C1 N2 115.306 1.50 -SNF C14 C1 C6 122.189 1.50 -SNF N2 C1 C6 122.505 1.50 -SNF C1 N2 C3 117.245 1.50 -SNF N2 C3 C4 123.697 1.50 -SNF N2 C3 H15 117.882 1.50 -SNF C4 C3 H15 118.421 1.50 -SNF C3 C4 C5 118.499 1.50 -SNF C3 C4 H16 120.683 1.50 -SNF C5 C4 H16 120.818 1.50 -SNF C6 C5 C4 119.116 1.50 -SNF C6 C5 H17 120.426 1.50 -SNF C4 C5 H17 120.457 1.50 -SNF C1 C6 C5 118.938 1.50 -SNF C1 C6 H18 120.407 1.50 -SNF C5 C6 H18 120.655 1.50 -SNF N19 NI N8 89.744 4.777 -SNF N19 NI N15 89.744 4.777 -SNF N19 NI N2 176.813 16.21 -SNF N8 NI N15 176.813 16.21 -SNF N8 NI N2 89.744 4.777 -SNF N15 NI N2 89.744 4.777 +SNF NI N19 C18 120.4665 5.0 +SNF NI N19 C20 120.4665 5.0 +SNF NI N15 C16 120.8015 5.0 +SNF NI N15 C14 120.8015 5.0 +SNF NI N8 C9 121.3775 5.0 +SNF NI N8 C7 121.3775 5.0 +SNF NI N2 C1 121.3775 5.0 +SNF NI N2 C3 121.3775 5.0 +SNF C9 C10 C11 118.938 1.50 +SNF C9 C10 H1 120.407 1.50 +SNF C11 C10 H1 120.655 1.50 +SNF C10 C11 C12 119.116 1.50 +SNF C10 C11 H2 120.426 1.50 +SNF C12 C11 H2 120.457 1.50 +SNF C11 C12 C7 118.499 1.50 +SNF C11 C12 H3 120.818 1.50 +SNF C7 C12 H3 120.683 1.50 +SNF N8 C7 C12 123.697 1.50 +SNF N8 C7 H4 117.882 1.50 +SNF C12 C7 H4 118.421 1.50 +SNF C9 N8 C7 117.245 1.50 +SNF C20 C9 C10 122.189 1.50 +SNF C20 C9 N8 115.306 1.50 +SNF C10 C9 N8 122.505 1.50 +SNF N19 C20 C9 122.311 1.50 +SNF N19 C20 H5 118.908 1.50 +SNF C9 C20 H5 118.781 2.68 +SNF C18 N19 C20 119.067 2.18 +SNF C21 C18 N19 108.737 1.50 +SNF C21 C18 C16 110.283 1.50 +SNF C21 C18 H7 109.563 1.50 +SNF N19 C18 C16 109.258 1.50 +SNF N19 C18 H7 109.552 1.50 +SNF C16 C18 H7 109.538 1.50 +SNF C18 C21 H8 109.476 1.50 +SNF C18 C21 H9 109.476 1.50 +SNF C18 C21 H10 109.476 1.50 +SNF H8 C21 H9 109.365 1.60 +SNF H8 C21 H10 109.365 1.60 +SNF H9 C21 H10 109.365 1.60 +SNF C18 C16 N15 111.917 1.50 +SNF C18 C16 H11 109.389 1.50 +SNF C18 C16 H12 109.389 1.50 +SNF N15 C16 H11 109.239 1.50 +SNF N15 C16 H12 109.239 1.50 +SNF H11 C16 H12 107.938 1.50 +SNF C16 N15 C14 118.397 3.00 +SNF N15 C14 C1 122.001 1.50 +SNF N15 C14 H13 119.528 3.00 +SNF C1 C14 H13 118.471 2.68 +SNF C14 C1 N2 115.306 1.50 +SNF C14 C1 C6 122.189 1.50 +SNF N2 C1 C6 122.505 1.50 +SNF C1 N2 C3 117.245 1.50 +SNF N2 C3 C4 123.697 1.50 +SNF N2 C3 H15 117.882 1.50 +SNF C4 C3 H15 118.421 1.50 +SNF C3 C4 C5 118.499 1.50 +SNF C3 C4 H16 120.683 1.50 +SNF C5 C4 H16 120.818 1.50 +SNF C6 C5 C4 119.116 1.50 +SNF C6 C5 H17 120.426 1.50 +SNF C4 C5 H17 120.457 1.50 +SNF C1 C6 C5 118.938 1.50 +SNF C1 C6 H18 120.407 1.50 +SNF C5 C6 H18 120.655 1.50 +SNF N19 NI N15 90.05 4.11 +SNF N19 NI N8 90.05 4.11 +SNF N19 NI N2 180.0 5.54 +SNF N15 NI N8 180.0 5.54 +SNF N15 NI N2 90.05 4.11 +SNF N8 NI N2 90.05 4.11 loop_ _chem_comp_tor.comp_id @@ -231,36 +238,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SNF const_39 C9 C10 C11 C12 0.000 0.0 1 -SNF const_42 H1 C10 C11 H2 0.000 0.0 1 -SNF const_sp2_sp2_1 C11 C10 C9 N8 0.000 0.0 1 -SNF const_sp2_sp2_4 H1 C10 C9 C20 0.000 0.0 1 -SNF sp2_sp3_5 C14 N15 C16 C18 120.000 20.0 6 -SNF sp2_sp2_43 C1 C14 N15 C16 180.000 5.0 2 -SNF sp2_sp2_45 C6 C1 C14 N15 180.000 5.0 2 -SNF sp2_sp2_48 N2 C1 C14 H13 180.000 5.0 2 -SNF const_17 C6 C1 N2 C3 0.000 0.0 1 -SNF const_49 N2 C1 C6 C5 0.000 0.0 1 -SNF const_52 C14 C1 C6 H18 0.000 0.0 1 -SNF const_19 C4 C3 N2 C1 0.000 0.0 1 -SNF const_21 N2 C3 C4 C5 0.000 0.0 1 -SNF const_24 H15 C3 C4 H16 0.000 0.0 1 -SNF const_25 C3 C4 C5 C6 0.000 0.0 1 -SNF const_28 H16 C4 C5 H17 0.000 0.0 1 -SNF const_29 C4 C5 C6 C1 0.000 0.0 1 -SNF const_32 H17 C5 C6 H18 0.000 0.0 1 -SNF const_13 C10 C11 C12 C7 0.000 0.0 1 -SNF const_16 H2 C11 C12 H3 0.000 0.0 1 -SNF const_sp2_sp2_9 C11 C12 C7 N8 0.000 0.0 1 -SNF const_12 H3 C12 C7 H4 0.000 0.0 1 -SNF const_sp2_sp2_7 C12 C7 N8 C9 0.000 0.0 1 -SNF const_sp2_sp2_5 C10 C9 N8 C7 0.000 0.0 1 -SNF sp2_sp2_35 N19 C20 C9 C10 180.000 5.0 2 -SNF sp2_sp2_38 H5 C20 C9 N8 180.000 5.0 2 -SNF sp2_sp2_33 C9 C20 N19 C18 180.000 5.0 2 -SNF sp2_sp3_1 C20 N19 C18 C21 0.000 20.0 6 -SNF sp3_sp3_10 N15 C16 C18 C21 180.000 10.0 3 -SNF sp3_sp3_1 N19 C18 C21 H8 180.000 10.0 3 +SNF const_0 C9 C10 C11 C12 0.000 0.0 1 +SNF const_1 C11 C10 C9 C20 180.000 0.0 1 +SNF sp2_sp3_1 C14 N15 C16 C18 120.000 20.0 6 +SNF sp2_sp2_1 C1 C14 N15 C16 180.000 5.0 2 +SNF sp2_sp2_2 N2 C1 C14 N15 0.000 5.0 2 +SNF const_2 C14 C1 N2 C3 180.000 0.0 1 +SNF const_3 C14 C1 C6 C5 180.000 0.0 1 +SNF const_4 C4 C3 N2 C1 0.000 0.0 1 +SNF const_5 N2 C3 C4 C5 0.000 0.0 1 +SNF const_6 C3 C4 C5 C6 0.000 0.0 1 +SNF const_7 C4 C5 C6 C1 0.000 0.0 1 +SNF const_8 C10 C11 C12 C7 0.000 0.0 1 +SNF const_9 C11 C12 C7 N8 0.000 0.0 1 +SNF const_10 C12 C7 N8 C9 0.000 0.0 1 +SNF const_11 C20 C9 N8 C7 180.000 0.0 1 +SNF sp2_sp2_3 N19 C20 C9 C10 180.000 5.0 2 +SNF sp2_sp2_4 C9 C20 N19 C18 180.000 5.0 2 +SNF sp2_sp3_2 C20 N19 C18 C21 0.000 20.0 6 +SNF sp3_sp3_1 N15 C16 C18 C21 180.000 10.0 3 +SNF sp3_sp3_2 N19 C18 C21 H8 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -277,6 +274,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SNF plan-5 NI 0.060 +SNF plan-5 N19 0.060 +SNF plan-5 C18 0.060 +SNF plan-5 C20 0.060 +SNF plan-6 NI 0.060 +SNF plan-6 N15 0.060 +SNF plan-6 C16 0.060 +SNF plan-6 C14 0.060 +SNF plan-7 NI 0.060 +SNF plan-7 N8 0.060 +SNF plan-7 C9 0.060 +SNF plan-7 C7 0.060 +SNF plan-8 NI 0.060 +SNF plan-8 N2 0.060 +SNF plan-8 C1 0.060 +SNF plan-8 C3 0.060 SNF plan-1 C10 0.020 SNF plan-1 C11 0.020 SNF plan-1 C12 0.020 @@ -331,14 +344,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SNF acedrg 290 "dictionary generator" -SNF acedrg_database 12 "data source" -SNF rdkit 2019.09.1 "Chemoinformatics tool" -SNF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SNF servalcat 0.4.62 'optimization tool' +SNF acedrg 311 'dictionary generator' +SNF 'acedrg_database' 12 'data source' +SNF rdkit 2019.09.1 'Chemoinformatics tool' +SNF servalcat 0.4.93 'optimization tool' +SNF metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SQ1.cif b/s/SQ1.cif new file mode 100644 index 0000000000..c8fd177c36 --- /dev/null +++ b/s/SQ1.cif @@ -0,0 +1,566 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SQ1 SQ1 . NON-POLYMER 71 35 . + +data_comp_SQ1 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SQ1 CU1 CU1 CU CU 0.00 24.401 25.124 -17.587 +SQ1 N6 N6 N NRD6 1 23.179 26.598 -17.967 +SQ1 C23 C23 C CR16 0 22.595 26.559 -19.175 +SQ1 C24 C24 C CR16 0 21.535 27.352 -19.535 +SQ1 C25 C25 C CR16 0 21.045 28.246 -18.617 +SQ1 C26 C26 C CR16 0 21.630 28.316 -17.368 +SQ1 C22 C22 C CR6 0 22.706 27.483 -17.063 +SQ1 C21 C21 C CH2 0 23.338 27.555 -15.694 +SQ1 C20 C20 C CH2 0 24.384 26.471 -15.393 +SQ1 N4 N4 N N30 1 24.181 25.004 -15.677 +SQ1 N5 N5 N NRD6 1 25.874 23.981 -18.177 +SQ1 C16 C16 C CR16 0 25.914 23.415 -19.392 +SQ1 C17 C17 C CR16 0 26.785 22.410 -19.734 +SQ1 C18 C18 C CR16 0 27.671 21.960 -18.787 +SQ1 C19 C19 C CR16 0 27.657 22.529 -17.528 +SQ1 C15 C15 C CR6 0 26.739 23.539 -17.242 +SQ1 C14 C14 C CH2 0 26.689 24.204 -15.890 +SQ1 C13 C13 C CH2 0 25.309 24.110 -15.225 +SQ1 C12 C12 C CH2 0 22.819 24.389 -15.480 +SQ1 C11 C11 C CH2 0 22.229 24.362 -14.069 +SQ1 N3 N3 N NH1 0 20.812 23.974 -14.050 +SQ1 C10 C10 C C 0 19.773 24.777 -14.351 +SQ1 O2 O2 O O 0 19.942 25.895 -14.869 +SQ1 C9 C9 C CH2 0 18.383 24.301 -13.976 +SQ1 C8 C8 C CH2 0 17.534 25.354 -13.252 +SQ1 C7 C7 C CH2 0 18.017 25.799 -11.860 +SQ1 C6 C6 C CH2 0 17.303 27.032 -11.291 +SQ1 C5 C5 C CH1 0 17.960 27.705 -10.080 +SQ1 C4 C4 C CH1 0 17.450 29.125 -9.644 +SQ1 N2 N2 N NH1 0 16.014 29.314 -9.628 +SQ1 S1 S1 S S2 0 17.782 26.718 -8.561 +SQ1 C3 C3 C CH2 0 18.466 28.063 -7.604 +SQ1 C2 C2 C CH1 0 17.825 29.338 -8.154 +SQ1 N1 N1 N NH1 0 16.549 29.639 -7.544 +SQ1 C1 C1 C CR5 0 15.520 29.601 -8.410 +SQ1 O1 O1 O O 0 14.328 29.804 -8.136 +SQ1 H1 H1 H H 0 22.928 25.943 -19.806 +SQ1 H2 H2 H H 0 21.154 27.285 -20.395 +SQ1 H3 H3 H H 0 20.318 28.807 -18.836 +SQ1 H4 H4 H H 0 21.311 28.916 -16.732 +SQ1 H5 H5 H H 0 22.628 27.501 -15.022 +SQ1 H6 H6 H H 0 23.761 28.433 -15.598 +SQ1 H7 H7 H H 0 25.197 26.743 -15.868 +SQ1 H8 H8 H H 0 24.589 26.545 -14.435 +SQ1 H9 H9 H H 0 25.304 23.721 -20.043 +SQ1 H10 H10 H H 0 26.774 22.038 -20.601 +SQ1 H11 H11 H H 0 28.283 21.271 -18.993 +SQ1 H12 H12 H H 0 28.250 22.238 -16.872 +SQ1 H13 H13 H H 0 26.943 25.143 -15.993 +SQ1 H14 H14 H H 0 27.353 23.786 -15.303 +SQ1 H15 H15 H H 0 25.016 23.178 -15.319 +SQ1 H16 H16 H H 0 25.437 24.264 -14.264 +SQ1 H17 H17 H H 0 22.842 23.464 -15.809 +SQ1 H35 H35 H H 0 22.183 24.864 -16.054 +SQ1 H18 H18 H H 0 22.316 25.247 -13.660 +SQ1 H36 H36 H H 0 22.737 23.730 -13.520 +SQ1 H19 H19 H H 0 20.650 23.138 -13.840 +SQ1 H20 H20 H H 0 18.455 23.509 -13.400 +SQ1 H21 H21 H H 0 17.914 24.029 -14.793 +SQ1 H22 H22 H H 0 16.622 25.002 -13.156 +SQ1 H23 H23 H H 0 17.474 26.148 -13.828 +SQ1 H24 H24 H H 0 18.981 25.984 -11.907 +SQ1 H25 H25 H H 0 17.897 25.049 -11.237 +SQ1 H26 H26 H H 0 16.393 26.769 -11.038 +SQ1 H27 H27 H H 0 17.223 27.700 -12.005 +SQ1 H28 H28 H H 0 18.938 27.786 -10.275 +SQ1 H29 H29 H H 0 17.869 29.822 -10.204 +SQ1 H30 H30 H H 0 15.503 29.267 -10.323 +SQ1 H31 H31 H H 0 19.450 28.097 -7.704 +SQ1 H32 H32 H H 0 18.249 27.952 -6.644 +SQ1 H33 H33 H H 0 18.439 30.104 -8.054 +SQ1 H34 H34 H H 0 16.439 29.826 -6.708 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SQ1 N6 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SQ1 C23 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SQ1 C24 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SQ1 C25 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SQ1 C26 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SQ1 C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SQ1 C21 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SQ1 C20 C(CC[6a]HH)(NCC)(H)2 +SQ1 N4 N(CCHH)3 +SQ1 N5 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +SQ1 C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} +SQ1 C17 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +SQ1 C18 C[6a](C[6a]C[6a]H)2(H){1|C<4>,1|H<1>,1|N<2>} +SQ1 C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +SQ1 C15 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CCHH){1|C<3>,2|H<1>} +SQ1 C14 C(C[6a]C[6a]N[6a])(CHHN)(H)2 +SQ1 C13 C(CC[6a]HH)(NCC)(H)2 +SQ1 C12 C(CHHN)(NCC)(H)2 +SQ1 C11 C(CHHN)(NCH)(H)2 +SQ1 N3 N(CCHH)(CCO)(H) +SQ1 C10 C(CCHH)(NCH)(O) +SQ1 O2 O(CCN) +SQ1 C9 C(CCHH)(CNO)(H)2 +SQ1 C8 C(CCHH)2(H)2 +SQ1 C7 C(CC[5]HH)(CCHH)(H)2 +SQ1 C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SQ1 C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SQ1 C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SQ1 N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SQ1 S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SQ1 C3 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SQ1 C2 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SQ1 N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SQ1 C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SQ1 O1 O(C[5]N[5]2) +SQ1 H1 H(C[6a]C[6a]N[6a]) +SQ1 H2 H(C[6a]C[6a]2) +SQ1 H3 H(C[6a]C[6a]2) +SQ1 H4 H(C[6a]C[6a]2) +SQ1 H5 H(CC[6a]CH) +SQ1 H6 H(CC[6a]CH) +SQ1 H7 H(CCHN) +SQ1 H8 H(CCHN) +SQ1 H9 H(C[6a]C[6a]N[6a]) +SQ1 H10 H(C[6a]C[6a]2) +SQ1 H11 H(C[6a]C[6a]2) +SQ1 H12 H(C[6a]C[6a]2) +SQ1 H13 H(CC[6a]CH) +SQ1 H14 H(CC[6a]CH) +SQ1 H15 H(CCHN) +SQ1 H16 H(CCHN) +SQ1 H17 H(CCHN) +SQ1 H35 H(CCHN) +SQ1 H18 H(CCHN) +SQ1 H36 H(CCHN) +SQ1 H19 H(NCC) +SQ1 H20 H(CCCH) +SQ1 H21 H(CCCH) +SQ1 H22 H(CCCH) +SQ1 H23 H(CCCH) +SQ1 H24 H(CCCH) +SQ1 H25 H(CCCH) +SQ1 H26 H(CC[5]CH) +SQ1 H27 H(CC[5]CH) +SQ1 H28 H(C[5]C[5,5]S[5]C) +SQ1 H29 H(C[5,5]C[5,5]C[5]N[5]) +SQ1 H30 H(N[5]C[5,5]C[5]) +SQ1 H31 H(C[5]C[5,5]S[5]H) +SQ1 H32 H(C[5]C[5,5]S[5]H) +SQ1 H33 H(C[5,5]C[5,5]C[5]N[5]) +SQ1 H34 H(N[5]C[5,5]C[5]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SQ1 N5 CU1 SINGLE n 1.97 0.05 1.97 0.05 +SQ1 N6 CU1 SINGLE n 1.97 0.05 1.97 0.05 +SQ1 CU1 N4 SINGLE n 1.97 0.05 1.97 0.05 +SQ1 C16 C17 SINGLE y 1.373 0.0197 1.373 0.0197 +SQ1 C17 C18 DOUBLE y 1.373 0.0137 1.373 0.0137 +SQ1 N5 C16 DOUBLE y 1.342 0.0111 1.342 0.0111 +SQ1 C23 C24 SINGLE y 1.373 0.0197 1.373 0.0197 +SQ1 C24 C25 DOUBLE y 1.373 0.0137 1.373 0.0137 +SQ1 N6 C23 DOUBLE y 1.342 0.0111 1.342 0.0111 +SQ1 C18 C19 SINGLE y 1.381 0.0133 1.381 0.0133 +SQ1 C25 C26 SINGLE y 1.381 0.0133 1.381 0.0133 +SQ1 N5 C15 SINGLE y 1.347 0.0100 1.347 0.0100 +SQ1 N6 C22 SINGLE y 1.347 0.0100 1.347 0.0100 +SQ1 C19 C15 DOUBLE y 1.394 0.0100 1.394 0.0100 +SQ1 C26 C22 DOUBLE y 1.394 0.0100 1.394 0.0100 +SQ1 C15 C14 SINGLE n 1.503 0.0100 1.503 0.0100 +SQ1 C22 C21 SINGLE n 1.503 0.0100 1.503 0.0100 +SQ1 N4 C12 SINGLE n 1.469 0.0152 1.469 0.0152 +SQ1 C20 N4 SINGLE n 1.469 0.0150 1.469 0.0150 +SQ1 N4 C13 SINGLE n 1.469 0.0150 1.469 0.0150 +SQ1 C14 C13 SINGLE n 1.528 0.0100 1.528 0.0100 +SQ1 C21 C20 SINGLE n 1.528 0.0100 1.528 0.0100 +SQ1 C12 C11 SINGLE n 1.519 0.0138 1.519 0.0138 +SQ1 C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +SQ1 N3 C10 SINGLE n 1.338 0.0100 1.338 0.0100 +SQ1 C10 C9 SINGLE n 1.510 0.0100 1.510 0.0100 +SQ1 C11 N3 SINGLE n 1.457 0.0174 1.457 0.0174 +SQ1 C9 C8 SINGLE n 1.517 0.0200 1.517 0.0200 +SQ1 C8 C7 SINGLE n 1.521 0.0200 1.521 0.0200 +SQ1 C7 C6 SINGLE n 1.530 0.0100 1.530 0.0100 +SQ1 C6 C5 SINGLE n 1.519 0.0178 1.519 0.0178 +SQ1 C5 C4 SINGLE n 1.556 0.0200 1.556 0.0200 +SQ1 C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +SQ1 C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +SQ1 N2 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SQ1 C4 C2 SINGLE n 1.547 0.0194 1.547 0.0194 +SQ1 S1 C3 SINGLE n 1.787 0.0200 1.787 0.0200 +SQ1 C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +SQ1 N1 C1 SINGLE n 1.346 0.0100 1.346 0.0100 +SQ1 C3 C2 SINGLE n 1.529 0.0100 1.529 0.0100 +SQ1 C2 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +SQ1 C23 H1 SINGLE n 1.085 0.0150 0.943 0.0157 +SQ1 C24 H2 SINGLE n 1.085 0.0150 0.943 0.0187 +SQ1 C25 H3 SINGLE n 1.085 0.0150 0.944 0.0160 +SQ1 C26 H4 SINGLE n 1.085 0.0150 0.931 0.0200 +SQ1 C21 H5 SINGLE n 1.092 0.0100 0.979 0.0139 +SQ1 C21 H6 SINGLE n 1.092 0.0100 0.979 0.0139 +SQ1 C20 H7 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C20 H8 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C16 H9 SINGLE n 1.085 0.0150 0.943 0.0157 +SQ1 C17 H10 SINGLE n 1.085 0.0150 0.943 0.0187 +SQ1 C18 H11 SINGLE n 1.085 0.0150 0.944 0.0160 +SQ1 C19 H12 SINGLE n 1.085 0.0150 0.931 0.0200 +SQ1 C14 H13 SINGLE n 1.092 0.0100 0.979 0.0139 +SQ1 C14 H14 SINGLE n 1.092 0.0100 0.979 0.0139 +SQ1 C13 H15 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C13 H16 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C12 H17 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C12 H35 SINGLE n 1.092 0.0100 0.981 0.0155 +SQ1 C11 H18 SINGLE n 1.092 0.0100 0.979 0.0175 +SQ1 C11 H36 SINGLE n 1.092 0.0100 0.979 0.0175 +SQ1 N3 H19 SINGLE n 1.013 0.0120 0.874 0.0200 +SQ1 C9 H20 SINGLE n 1.092 0.0100 0.981 0.0172 +SQ1 C9 H21 SINGLE n 1.092 0.0100 0.981 0.0172 +SQ1 C8 H22 SINGLE n 1.092 0.0100 0.982 0.0161 +SQ1 C8 H23 SINGLE n 1.092 0.0100 0.982 0.0161 +SQ1 C7 H24 SINGLE n 1.092 0.0100 0.982 0.0163 +SQ1 C7 H25 SINGLE n 1.092 0.0100 0.982 0.0163 +SQ1 C6 H26 SINGLE n 1.092 0.0100 0.980 0.0163 +SQ1 C6 H27 SINGLE n 1.092 0.0100 0.980 0.0163 +SQ1 C5 H28 SINGLE n 1.092 0.0100 1.000 0.0100 +SQ1 C4 H29 SINGLE n 1.092 0.0100 0.987 0.0184 +SQ1 N2 H30 SINGLE n 1.013 0.0120 0.863 0.0172 +SQ1 C3 H31 SINGLE n 1.092 0.0100 0.990 0.0100 +SQ1 C3 H32 SINGLE n 1.092 0.0100 0.990 0.0100 +SQ1 C2 H33 SINGLE n 1.092 0.0100 0.987 0.0184 +SQ1 N1 H34 SINGLE n 1.013 0.0120 0.863 0.0172 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SQ1 CU1 N5 C16 121.0210 5.0 +SQ1 CU1 N5 C15 121.0210 5.0 +SQ1 CU1 N6 C23 121.0210 5.0 +SQ1 CU1 N6 C22 121.0210 5.0 +SQ1 CU1 N4 C12 109.47 5.0 +SQ1 CU1 N4 C20 109.47 5.0 +SQ1 CU1 N4 C13 109.47 5.0 +SQ1 C23 N6 C22 117.958 1.50 +SQ1 C24 C23 N6 123.607 1.50 +SQ1 C24 C23 H1 118.470 1.50 +SQ1 N6 C23 H1 117.931 1.50 +SQ1 C23 C24 C25 118.416 1.50 +SQ1 C23 C24 H2 120.724 1.50 +SQ1 C25 C24 H2 120.859 1.50 +SQ1 C24 C25 C26 119.034 1.50 +SQ1 C24 C25 H3 120.498 1.50 +SQ1 C26 C25 H3 120.467 1.50 +SQ1 C25 C26 C22 119.320 1.50 +SQ1 C25 C26 H4 120.564 1.50 +SQ1 C22 C26 H4 120.117 1.50 +SQ1 N6 C22 C26 121.656 1.50 +SQ1 N6 C22 C21 116.715 1.50 +SQ1 C26 C22 C21 121.629 1.89 +SQ1 C22 C21 C20 111.100 1.50 +SQ1 C22 C21 H5 109.126 1.50 +SQ1 C22 C21 H6 109.126 1.50 +SQ1 C20 C21 H5 109.564 1.50 +SQ1 C20 C21 H6 109.564 1.50 +SQ1 H5 C21 H6 107.895 1.50 +SQ1 N4 C20 C21 114.325 3.00 +SQ1 N4 C20 H7 108.350 1.50 +SQ1 N4 C20 H8 108.350 1.50 +SQ1 C21 C20 H7 108.636 1.50 +SQ1 C21 C20 H8 108.636 1.50 +SQ1 H7 C20 H8 107.729 1.50 +SQ1 C12 N4 C20 112.624 3.00 +SQ1 C12 N4 C13 112.624 3.00 +SQ1 C20 N4 C13 112.624 3.00 +SQ1 C16 N5 C15 117.958 1.50 +SQ1 C17 C16 N5 123.607 1.50 +SQ1 C17 C16 H9 118.470 1.50 +SQ1 N5 C16 H9 117.931 1.50 +SQ1 C16 C17 C18 118.416 1.50 +SQ1 C16 C17 H10 120.724 1.50 +SQ1 C18 C17 H10 120.859 1.50 +SQ1 C17 C18 C19 119.034 1.50 +SQ1 C17 C18 H11 120.498 1.50 +SQ1 C19 C18 H11 120.467 1.50 +SQ1 C18 C19 C15 119.320 1.50 +SQ1 C18 C19 H12 120.564 1.50 +SQ1 C15 C19 H12 120.117 1.50 +SQ1 N5 C15 C19 121.656 1.50 +SQ1 N5 C15 C14 116.715 1.50 +SQ1 C19 C15 C14 121.629 1.89 +SQ1 C15 C14 C13 111.100 1.50 +SQ1 C15 C14 H13 109.126 1.50 +SQ1 C15 C14 H14 109.126 1.50 +SQ1 C13 C14 H13 109.564 1.50 +SQ1 C13 C14 H14 109.564 1.50 +SQ1 H13 C14 H14 107.895 1.50 +SQ1 N4 C13 C14 114.325 3.00 +SQ1 N4 C13 H15 108.350 1.50 +SQ1 N4 C13 H16 108.350 1.50 +SQ1 C14 C13 H15 108.636 1.50 +SQ1 C14 C13 H16 108.636 1.50 +SQ1 H15 C13 H16 107.729 1.50 +SQ1 N4 C12 C11 112.766 3.00 +SQ1 N4 C12 H17 109.141 1.50 +SQ1 N4 C12 H35 109.141 1.50 +SQ1 C11 C12 H17 108.988 1.50 +SQ1 C11 C12 H35 108.988 1.50 +SQ1 H17 C12 H35 107.919 1.50 +SQ1 C12 C11 N3 110.875 3.00 +SQ1 C12 C11 H18 109.465 1.50 +SQ1 C12 C11 H36 109.465 1.50 +SQ1 N3 C11 H18 109.159 1.50 +SQ1 N3 C11 H36 109.159 1.50 +SQ1 H18 C11 H36 107.969 1.50 +SQ1 C10 N3 C11 123.124 2.41 +SQ1 C10 N3 H19 117.928 3.00 +SQ1 C11 N3 H19 118.948 2.54 +SQ1 O2 C10 N3 121.672 1.50 +SQ1 O2 C10 C9 121.605 1.50 +SQ1 N3 C10 C9 116.724 2.00 +SQ1 C10 C9 C8 112.779 1.69 +SQ1 C10 C9 H20 108.933 1.50 +SQ1 C10 C9 H21 108.933 1.50 +SQ1 C8 C9 H20 108.951 1.50 +SQ1 C8 C9 H21 108.951 1.50 +SQ1 H20 C9 H21 107.827 1.56 +SQ1 C9 C8 C7 113.986 3.00 +SQ1 C9 C8 H22 108.843 1.50 +SQ1 C9 C8 H23 108.843 1.50 +SQ1 C7 C8 H22 108.606 1.80 +SQ1 C7 C8 H23 108.606 1.80 +SQ1 H22 C8 H23 107.566 1.82 +SQ1 C8 C7 C6 112.579 3.00 +SQ1 C8 C7 H24 108.661 1.50 +SQ1 C8 C7 H25 108.661 1.50 +SQ1 C6 C7 H24 109.093 1.50 +SQ1 C6 C7 H25 109.093 1.50 +SQ1 H24 C7 H25 107.572 1.94 +SQ1 C7 C6 C5 114.367 3.00 +SQ1 C7 C6 H26 108.645 1.50 +SQ1 C7 C6 H27 108.645 1.50 +SQ1 C5 C6 H26 108.636 1.50 +SQ1 C5 C6 H27 108.636 1.50 +SQ1 H26 C6 H27 107.591 1.50 +SQ1 C6 C5 C4 115.638 3.00 +SQ1 C6 C5 S1 112.468 3.00 +SQ1 C6 C5 H28 107.958 1.50 +SQ1 C4 C5 S1 104.439 3.00 +SQ1 C4 C5 H28 108.008 1.50 +SQ1 S1 C5 H28 107.905 1.50 +SQ1 C5 C4 N2 114.000 3.00 +SQ1 C5 C4 C2 108.461 1.50 +SQ1 C5 C4 H29 110.742 1.50 +SQ1 N2 C4 C2 102.833 1.50 +SQ1 N2 C4 H29 110.185 1.50 +SQ1 C2 C4 H29 110.728 1.50 +SQ1 C4 N2 C1 113.758 1.58 +SQ1 C4 N2 H30 124.258 3.00 +SQ1 C1 N2 H30 121.984 3.00 +SQ1 C5 S1 C3 89.912 3.00 +SQ1 S1 C3 C2 106.405 3.00 +SQ1 S1 C3 H31 110.460 1.50 +SQ1 S1 C3 H32 110.460 1.50 +SQ1 C2 C3 H31 110.391 1.50 +SQ1 C2 C3 H32 110.391 1.50 +SQ1 H31 C3 H32 108.555 1.50 +SQ1 C4 C2 C3 108.476 3.00 +SQ1 C4 C2 N1 102.833 1.50 +SQ1 C4 C2 H33 110.728 1.50 +SQ1 C3 C2 N1 114.000 3.00 +SQ1 C3 C2 H33 110.608 1.50 +SQ1 N1 C2 H33 110.185 1.50 +SQ1 C1 N1 C2 113.758 1.58 +SQ1 C1 N1 H34 121.984 3.00 +SQ1 C2 N1 H34 124.258 3.00 +SQ1 N2 C1 O1 125.896 1.55 +SQ1 N2 C1 N1 108.208 1.50 +SQ1 O1 C1 N1 125.896 1.55 +SQ1 N4 CU1 N5 119.77 13.06 +SQ1 N4 CU1 N6 119.77 13.06 +SQ1 N5 CU1 N6 119.77 13.06 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SQ1 const_0 C24 C23 N6 C22 0.000 0.0 1 +SQ1 const_1 C21 C22 N6 C23 180.000 0.0 1 +SQ1 const_2 N5 C16 C17 C18 0.000 0.0 1 +SQ1 const_3 C16 C17 C18 C19 0.000 0.0 1 +SQ1 const_4 C17 C18 C19 C15 0.000 0.0 1 +SQ1 const_5 C14 C15 C19 C18 180.000 0.0 1 +SQ1 sp2_sp3_1 N5 C15 C14 C13 -90.000 20.0 6 +SQ1 sp3_sp3_1 N4 C13 C14 C15 180.000 10.0 3 +SQ1 sp3_sp3_2 N3 C11 C12 N4 180.000 10.0 3 +SQ1 sp2_sp3_2 C10 N3 C11 C12 120.000 20.0 6 +SQ1 sp2_sp2_1 O2 C10 N3 C11 0.000 5.0 2 +SQ1 const_6 N6 C23 C24 C25 0.000 0.0 1 +SQ1 sp2_sp3_3 O2 C10 C9 C8 120.000 20.0 6 +SQ1 sp3_sp3_3 C7 C8 C9 C10 180.000 10.0 3 +SQ1 sp3_sp3_4 C6 C7 C8 C9 180.000 10.0 3 +SQ1 sp3_sp3_5 C5 C6 C7 C8 180.000 10.0 3 +SQ1 sp3_sp3_6 C4 C5 C6 C7 180.000 10.0 3 +SQ1 sp3_sp3_7 N2 C4 C5 C6 60.000 10.0 3 +SQ1 sp3_sp3_8 C6 C5 S1 C3 60.000 10.0 3 +SQ1 sp2_sp3_4 C1 N2 C4 C5 120.000 20.0 6 +SQ1 sp3_sp3_9 C3 C2 C4 C5 -60.000 10.0 3 +SQ1 sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +SQ1 sp3_sp3_10 C2 C3 S1 C5 -60.000 10.0 3 +SQ1 const_7 C23 C24 C25 C26 0.000 0.0 1 +SQ1 sp3_sp3_11 C4 C2 C3 S1 60.000 10.0 3 +SQ1 sp2_sp3_5 C1 N1 C2 C4 0.000 20.0 6 +SQ1 sp2_sp2_3 O1 C1 N1 C2 180.000 5.0 1 +SQ1 const_8 C24 C25 C26 C22 0.000 0.0 1 +SQ1 const_9 C21 C22 C26 C25 180.000 0.0 1 +SQ1 sp2_sp3_6 N6 C22 C21 C20 -90.000 20.0 6 +SQ1 sp3_sp3_12 N4 C20 C21 C22 180.000 10.0 3 +SQ1 sp3_sp3_13 C21 C20 N4 C12 180.000 10.0 3 +SQ1 sp3_sp3_14 C14 C13 N4 C12 -60.000 10.0 3 +SQ1 sp3_sp3_15 C11 C12 N4 C20 -60.000 10.0 3 +SQ1 const_10 C17 C16 N5 C15 0.000 0.0 1 +SQ1 const_11 C14 C15 N5 C16 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SQ1 chir_1 N4 C12 C20 C13 both +SQ1 chir_2 C5 S1 C4 C6 positive +SQ1 chir_3 C4 N2 C5 C2 positive +SQ1 chir_4 C2 N1 C3 C4 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SQ1 plan-8 CU1 0.060 +SQ1 plan-8 N5 0.060 +SQ1 plan-8 C16 0.060 +SQ1 plan-8 C15 0.060 +SQ1 plan-9 CU1 0.060 +SQ1 plan-9 N6 0.060 +SQ1 plan-9 C23 0.060 +SQ1 plan-9 C22 0.060 +SQ1 plan-1 C21 0.020 +SQ1 plan-1 C22 0.020 +SQ1 plan-1 C23 0.020 +SQ1 plan-1 C24 0.020 +SQ1 plan-1 C25 0.020 +SQ1 plan-1 C26 0.020 +SQ1 plan-1 H1 0.020 +SQ1 plan-1 H2 0.020 +SQ1 plan-1 H3 0.020 +SQ1 plan-1 H4 0.020 +SQ1 plan-1 N6 0.020 +SQ1 plan-2 C14 0.020 +SQ1 plan-2 C15 0.020 +SQ1 plan-2 C16 0.020 +SQ1 plan-2 C17 0.020 +SQ1 plan-2 C18 0.020 +SQ1 plan-2 C19 0.020 +SQ1 plan-2 H10 0.020 +SQ1 plan-2 H11 0.020 +SQ1 plan-2 H12 0.020 +SQ1 plan-2 H9 0.020 +SQ1 plan-2 N5 0.020 +SQ1 plan-3 C10 0.020 +SQ1 plan-3 C11 0.020 +SQ1 plan-3 H19 0.020 +SQ1 plan-3 N3 0.020 +SQ1 plan-4 C10 0.020 +SQ1 plan-4 C9 0.020 +SQ1 plan-4 N3 0.020 +SQ1 plan-4 O2 0.020 +SQ1 plan-5 C1 0.020 +SQ1 plan-5 C4 0.020 +SQ1 plan-5 H30 0.020 +SQ1 plan-5 N2 0.020 +SQ1 plan-6 C1 0.020 +SQ1 plan-6 C2 0.020 +SQ1 plan-6 H34 0.020 +SQ1 plan-6 N1 0.020 +SQ1 plan-7 C1 0.020 +SQ1 plan-7 N1 0.020 +SQ1 plan-7 N2 0.020 +SQ1 plan-7 O1 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SQ1 ring-1 N6 YES +SQ1 ring-1 C23 YES +SQ1 ring-1 C24 YES +SQ1 ring-1 C25 YES +SQ1 ring-1 C26 YES +SQ1 ring-1 C22 YES +SQ1 ring-2 N5 YES +SQ1 ring-2 C16 YES +SQ1 ring-2 C17 YES +SQ1 ring-2 C18 YES +SQ1 ring-2 C19 YES +SQ1 ring-2 C15 YES +SQ1 ring-3 C5 NO +SQ1 ring-3 C4 NO +SQ1 ring-3 S1 NO +SQ1 ring-3 C3 NO +SQ1 ring-3 C2 NO +SQ1 ring-4 C4 NO +SQ1 ring-4 N2 NO +SQ1 ring-4 C2 NO +SQ1 ring-4 N1 NO +SQ1 ring-4 C1 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SQ1 acedrg 311 'dictionary generator' +SQ1 'acedrg_database' 12 'data source' +SQ1 rdkit 2019.09.1 'Chemoinformatics tool' +SQ1 servalcat 0.4.93 'optimization tool' +SQ1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SRM.cif b/s/SRM.cif index 2eac5f8d4e..8262d9bd52 100644 --- a/s/SRM.cif +++ b/s/SRM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SRM SRM SIROHEME NON-POLYMER 98 62 . data_comp_SRM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,105 +20,105 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SRM FE FE FE FE 2.00 14.145 42.533 25.391 -SRM CHA CHA C C1 0 14.805 39.215 25.738 -SRM CHB CHB C C1 0 15.337 42.245 22.217 -SRM CHC CHC C C1 0 13.476 45.810 24.858 -SRM CHD CHD C C1 0 12.106 42.483 28.117 -SRM NA NA N NRD5 0 15.339 41.162 24.382 -SRM C1A C1A C CR5 0 15.474 39.837 24.689 -SRM C2A C2A C CT 0 16.434 39.119 23.722 -SRM CMA CMA C CH3 0 17.553 38.381 24.497 -SRM CDA CDA C CH2 0 15.704 38.120 22.743 -SRM CEA CEA C C 0 15.001 36.885 23.294 -SRM O3A O3A O O 0 13.790 36.997 23.581 -SRM O4A O4A O OC -1 15.670 35.834 23.399 -SRM C3A C3A C CH1 0 16.935 40.332 22.852 -SRM CAA CAA C CH2 0 18.299 41.020 23.155 -SRM CBA CBA C CH2 0 18.878 41.892 22.040 -SRM CCA CCA C C 0 20.211 42.527 22.394 -SRM O1A O1A O O 0 21.244 41.840 22.254 -SRM O2A O2A O OC -1 20.208 43.706 22.808 -SRM C4A C4A C CR5 0 15.797 41.308 23.123 -SRM NB NB N NRD5 0 14.412 43.810 23.782 -SRM C1B C1B C CR5 0 14.789 43.491 22.511 -SRM C2B C2B C CT 0 14.552 44.644 21.525 -SRM CMB CMB C CH3 0 15.614 44.704 20.402 -SRM CDB CDB C CH2 0 13.127 44.443 20.895 -SRM CEB CEB C C 0 12.602 45.494 19.923 -SRM O3B O3B O O 0 12.772 45.287 18.702 -SRM O4B O4B O OC -1 12.013 46.484 20.406 -SRM C3B C3B C CH1 0 14.596 45.845 22.539 -SRM CAB CAB C CH2 0 15.934 46.586 22.837 -SRM CBB CBB C CH2 0 15.797 48.052 23.253 -SRM CCB CCB C C 0 17.121 48.719 23.581 -SRM O1B O1B O O 0 17.801 49.171 22.636 -SRM O2B O2B O OC -1 17.465 48.783 24.780 -SRM C4B C4B C CR5 0 14.133 45.144 23.813 -SRM NC NC N NRD5 -1 12.899 43.925 26.335 -SRM C1C C1C C CR5 0 12.913 45.255 26.065 -SRM C2C C2C C CR5 0 12.327 45.939 27.122 -SRM CDC CDC C CH2 0 12.172 47.432 27.205 -SRM CEC CEC C C 0 13.450 48.205 27.517 -SRM O3C O3C O O 0 14.071 47.908 28.564 -SRM O4C O4C O OC -1 13.810 49.095 26.710 -SRM C3C C3C C CR5 0 11.934 44.988 28.051 -SRM CAC CAC C CH2 0 11.253 45.247 29.371 -SRM CBC CBC C CH2 0 12.206 45.514 30.533 -SRM CCC CCC C C 0 12.956 44.286 31.042 -SRM O1C O1C O O 0 14.013 43.964 30.461 -SRM O2C O2C O OC -1 12.474 43.665 32.012 -SRM C4C C4C C CR5 0 12.286 43.751 27.535 -SRM ND ND N NRD5 -1 13.540 41.073 26.751 -SRM C1D C1D C CR5 0 12.663 41.237 27.777 -SRM C2D C2D C CR5 0 12.439 40.013 28.386 -SRM CAD CAD C CH2 0 11.530 39.768 29.564 -SRM CBD CBD C CH2 0 12.188 39.996 30.922 -SRM CCD CCD C C 0 11.281 39.724 32.119 -SRM O1D O1D O O 0 10.710 40.696 32.655 -SRM O2D O2D O OC -1 11.155 38.541 32.501 -SRM C3D C3D C CR5 0 13.209 39.078 27.710 -SRM CDD CDD C CH2 0 13.320 37.605 27.992 -SRM CED CED C C 0 14.560 37.180 28.771 -SRM O3D O3D O O 0 14.754 37.708 29.890 -SRM O4D O4D O OC -1 15.317 36.327 28.252 -SRM C4D C4D C CR5 0 13.884 39.762 26.706 -SRM HHA HHA H H 0 14.961 38.290 25.837 -SRM HHB HHB H H 0 15.533 42.063 21.314 -SRM HHC HHC H H 0 13.388 46.745 24.759 -SRM HHD HHD H H 0 11.548 42.473 28.880 -SRM HMA1 HMA1 H H 0 18.246 38.081 23.876 -SRM HMA2 HMA2 H H 0 17.181 37.605 24.958 -SRM HMA3 HMA3 H H 0 17.946 38.979 25.161 -SRM HDA1 HDA1 H H 0 16.358 37.809 22.090 -SRM HDA2 HDA2 H H 0 15.037 38.627 22.244 -SRM H1 H1 H H 0 16.910 40.098 21.887 -SRM HAA1 HAA1 H H 0 18.966 40.331 23.360 -SRM HAA2 HAA2 H H 0 18.197 41.575 23.963 -SRM HBA1 HBA1 H H 0 18.241 42.604 21.823 -SRM HBA2 HBA2 H H 0 18.997 41.344 21.234 -SRM HMB1 HMB1 H H 0 15.554 45.560 19.936 -SRM HMB2 HMB2 H H 0 15.458 43.981 19.762 -SRM HMB3 HMB3 H H 0 16.507 44.599 20.781 -SRM HDB1 HDB1 H H 0 12.482 44.364 21.622 -SRM HDB2 HDB2 H H 0 13.125 43.585 20.433 -SRM H2 H2 H H 0 13.907 46.518 22.297 -SRM HAB1 HAB1 H H 0 16.505 46.560 22.044 -SRM HAB2 HAB2 H H 0 16.410 46.104 23.553 -SRM HBB1 HBB1 H H 0 15.213 48.112 24.039 -SRM HBB2 HBB2 H H 0 15.367 48.552 22.525 -SRM HCD1 HCD1 H H 0 11.506 47.657 27.892 -SRM HCD2 HCD2 H H 0 11.823 47.757 26.345 -SRM HAC1 HAC1 H H 0 10.686 44.480 29.603 -SRM HAC2 HAC2 H H 0 10.646 46.014 29.282 -SRM HBC1 HBC1 H H 0 11.692 45.898 31.281 -SRM HBC2 HBC2 H H 0 12.866 46.189 30.252 -SRM HAD1 HAD1 H H 0 11.186 38.850 29.533 -SRM HAD2 HAD2 H H 0 10.745 40.355 29.495 -SRM HBD1 HBD1 H H 0 12.499 40.929 30.971 -SRM HBD2 HBD2 H H 0 12.981 39.416 30.992 -SRM HDD1 HDD1 H H 0 13.320 37.122 27.134 -SRM HDD2 HDD2 H H 0 12.529 37.305 28.492 +SRM FE FE FE FE 2.00 14.179 42.615 25.337 +SRM CHA CHA C C1 0 15.127 39.400 25.706 +SRM CHB CHB C C1 0 15.861 42.787 22.382 +SRM CHC CHC C C1 0 13.690 45.983 25.248 +SRM CHD CHD C C1 0 11.838 42.298 27.798 +SRM NA NA N NRD5 1 15.338 41.300 24.203 +SRM C1A C1A C CR5 0 15.669 40.027 24.592 +SRM C2A C2A C CT 0 16.754 39.402 23.699 +SRM CMA CMA C CH3 0 18.125 39.679 24.360 +SRM CDA CDA C CH2 0 16.578 37.871 23.343 +SRM CEA CEA C C 0 17.013 36.780 24.317 +SRM O3A O3A O O 0 16.143 36.289 25.066 +SRM O4A O4A O OC -1 18.205 36.404 24.276 +SRM C3A C3A C CH1 0 16.477 40.243 22.399 +SRM CAA CAA C CH2 0 17.650 40.390 21.382 +SRM CBA CBA C CH2 0 17.258 40.500 19.907 +SRM CCA CCA C C 0 18.407 40.900 19.000 +SRM O1A O1A O O 0 19.129 39.995 18.532 +SRM O2A O2A O OC -1 18.575 42.116 18.768 +SRM C4A C4A C CR5 0 15.895 41.531 22.986 +SRM NB NB N NRD5 1 14.808 44.123 24.096 +SRM C1B C1B C CR5 0 15.447 44.013 22.897 +SRM C2B C2B C CT 0 15.602 45.371 22.193 +SRM CMB CMB C CH3 0 16.933 45.491 21.412 +SRM CDB CDB C CH2 0 14.391 45.540 21.204 +SRM CEB CEB C C 0 14.226 46.864 20.466 +SRM O3B O3B O O 0 14.744 46.963 19.332 +SRM O4B O4B O OC -1 13.562 47.758 21.032 +SRM C3B C3B C CH1 0 15.494 46.312 23.446 +SRM CAB CAB C CH2 0 16.771 46.695 24.252 +SRM CBB CBB C CH2 0 16.671 47.953 25.117 +SRM CCB CCB C C 0 17.930 48.245 25.912 +SRM O1B O1B O O 0 18.830 48.914 25.362 +SRM O2B O2B O OC -1 18.004 47.802 27.078 +SRM C4B C4B C CR5 0 14.592 45.450 24.322 +SRM NC NC N NRD5 -1 12.938 43.944 26.395 +SRM C1C C1C C CR5 0 12.849 45.282 26.185 +SRM C2C C2C C CR5 0 11.827 45.803 26.967 +SRM CDC CDC C CH2 0 11.407 47.246 27.008 +SRM CEC CEC C C 0 12.251 48.150 27.900 +SRM O3C O3C O O 0 12.369 47.834 29.107 +SRM O4C O4C O OC -1 12.780 49.161 27.380 +SRM C3C C3C C CR5 0 11.299 44.747 27.691 +SRM CAC CAC C CH2 0 10.175 44.816 28.695 +SRM CBC CBC C CH2 0 10.604 45.097 30.134 +SRM CCC CCC C C 0 10.326 43.976 31.133 +SRM O1C O1C O O 0 11.272 43.224 31.450 +SRM O2C O2C O OC -1 9.166 43.867 31.582 +SRM C4C C4C C CR5 0 12.001 43.611 27.321 +SRM ND ND N NRD5 -1 13.557 41.080 26.579 +SRM C1D C1D C CR5 0 12.571 41.131 27.514 +SRM C2D C2D C CR5 0 12.454 39.892 28.120 +SRM CAD CAD C CH2 0 11.491 39.519 29.219 +SRM CBD CBD C CH2 0 12.031 39.787 30.622 +SRM CCD CCD C C 0 11.139 39.285 31.754 +SRM O1D O1D O O 0 10.385 40.107 32.315 +SRM O2D O2D O OC -1 11.209 38.076 32.062 +SRM C3D C3D C CR5 0 13.391 39.061 27.533 +SRM CDD CDD C CH2 0 13.617 37.615 27.880 +SRM CED CED C C 0 14.416 37.361 29.153 +SRM O3D O3D O O 0 15.563 37.859 29.225 +SRM O4D O4D O OC -1 13.886 36.670 30.055 +SRM C4D C4D C CR5 0 14.072 39.825 26.592 +SRM HHA HHA H H 0 15.552 38.607 25.986 +SRM HHB HHB H H 0 16.084 42.803 21.471 +SRM HHC HHC H H 0 13.629 46.925 25.271 +SRM HHD HHD H H 0 11.116 42.179 28.397 +SRM HMA1 HMA1 H H 0 18.842 39.277 23.831 +SRM HMA2 HMA2 H H 0 18.135 39.294 25.257 +SRM HMA3 HMA3 H H 0 18.272 40.642 24.425 +SRM HDA1 HDA1 H H 0 17.052 37.701 22.508 +SRM HDA2 HDA2 H H 0 15.633 37.726 23.155 +SRM H1 H1 H H 0 15.700 39.851 21.918 +SRM HAA1 HAA1 H H 0 18.246 39.611 21.470 +SRM HAA2 HAA2 H H 0 18.177 41.186 21.624 +SRM HBA1 HBA1 H H 0 16.539 41.161 19.811 +SRM HBA2 HBA2 H H 0 16.907 39.634 19.605 +SRM HMB1 HMB1 H H 0 17.093 46.425 21.176 +SRM HMB2 HMB2 H H 0 16.885 44.959 20.593 +SRM HMB3 HMB3 H H 0 17.671 45.160 21.958 +SRM HDB1 HDB1 H H 0 13.569 45.376 21.700 +SRM HDB2 HDB2 H H 0 14.453 44.835 20.535 +SRM H2 H2 H H 0 15.006 47.144 23.209 +SRM HAB1 HAB1 H H 0 17.516 46.828 23.631 +SRM HAB2 HAB2 H H 0 17.013 45.937 24.835 +SRM HBB1 HBB1 H H 0 15.922 47.857 25.743 +SRM HBB2 HBB2 H H 0 16.479 48.723 24.540 +SRM HCD1 HCD1 H H 0 10.473 47.307 27.310 +SRM HCD2 HCD2 H H 0 11.438 47.608 26.094 +SRM HAC1 HAC1 H H 0 9.673 43.972 28.675 +SRM HAC2 HAC2 H H 0 9.535 45.508 28.421 +SRM HBC1 HBC1 H H 0 10.140 45.908 30.445 +SRM HBC2 HBC2 H H 0 11.570 45.291 30.148 +SRM HAD1 HAD1 H H 0 11.255 38.569 29.148 +SRM HAD2 HAD2 H H 0 10.654 40.020 29.105 +SRM HBD1 HBD1 H H 0 12.159 40.757 30.731 +SRM HBD2 HBD2 H H 0 12.915 39.361 30.707 +SRM HDD1 HDD1 H H 0 14.089 37.178 27.136 +SRM HDD2 HDD2 H H 0 12.745 37.168 27.970 loop_ _chem_comp_tree.comp_id @@ -346,10 +345,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SRM FE NA SING n 1.99 0.07 1.99 0.07 -SRM FE NB SING n 1.99 0.07 1.99 0.07 -SRM FE NC SING n 1.99 0.07 1.99 0.07 -SRM FE ND SING n 1.99 0.07 1.99 0.07 +SRM FE NA SINGLE n 1.99 0.07 1.99 0.07 +SRM FE NB SINGLE n 1.99 0.07 1.99 0.07 +SRM FE NC SINGLE n 1.99 0.07 1.99 0.07 +SRM FE ND SINGLE n 1.99 0.07 1.99 0.07 SRM CHA C1A DOUBLE n 1.381 0.0136 1.381 0.0136 SRM CHA C4D SINGLE n 1.435 0.0190 1.435 0.0190 SRM CHB C4A SINGLE n 1.369 0.0200 1.369 0.0200 @@ -460,196 +459,204 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SRM C1A CHA C4D 126.159 3.00 -SRM C1A CHA HHA 116.964 1.50 -SRM C4D CHA HHA 116.878 3.00 -SRM C4A CHB C1B 124.283 3.00 -SRM C4A CHB HHB 117.859 2.75 -SRM C1B CHB HHB 117.859 2.75 -SRM C4B CHC C1C 126.280 3.00 -SRM C4B CHC HHC 116.721 1.50 -SRM C1C CHC HHC 116.999 3.00 -SRM C4C CHD C1D 124.237 3.00 -SRM C4C CHD HHD 117.882 3.00 -SRM C1D CHD HHD 117.882 3.00 -SRM C1A NA C4A 108.742 1.50 -SRM CHA C1A NA 124.805 1.50 -SRM CHA C1A C2A 122.016 2.57 -SRM NA C1A C2A 113.179 1.50 -SRM C1A C2A CMA 110.864 1.70 -SRM C1A C2A CDA 111.549 3.00 -SRM C1A C2A C3A 103.889 3.00 -SRM CMA C2A CDA 110.533 1.50 -SRM CMA C2A C3A 111.605 1.50 -SRM CDA C2A C3A 107.876 3.00 -SRM C2A CMA HMA1 109.463 1.50 -SRM C2A CMA HMA2 109.463 1.50 -SRM C2A CMA HMA3 109.463 1.50 -SRM HMA1 CMA HMA2 109.332 1.58 -SRM HMA1 CMA HMA3 109.332 1.58 -SRM HMA2 CMA HMA3 109.332 1.58 -SRM C2A CDA CEA 112.827 3.00 -SRM C2A CDA HDA1 108.553 1.50 -SRM C2A CDA HDA2 108.553 1.50 -SRM CEA CDA HDA1 108.667 1.50 -SRM CEA CDA HDA2 108.667 1.50 -SRM HDA1 CDA HDA2 107.489 1.50 -SRM CDA CEA O3A 117.000 3.00 -SRM CDA CEA O4A 117.000 3.00 -SRM O3A CEA O4A 125.999 3.00 -SRM C2A C3A CAA 114.479 1.67 -SRM C2A C3A C4A 103.889 3.00 -SRM C2A C3A H1 110.439 1.50 -SRM CAA C3A C4A 111.549 3.00 -SRM CAA C3A H1 109.515 1.50 -SRM C4A C3A H1 111.033 3.00 -SRM C3A CAA CBA 112.683 3.00 -SRM C3A CAA HAA1 108.813 1.50 -SRM C3A CAA HAA2 108.813 1.50 -SRM CBA CAA HAA1 108.901 1.50 -SRM CBA CAA HAA2 108.901 1.50 -SRM HAA1 CAA HAA2 107.711 1.50 -SRM CAA CBA CCA 113.560 3.00 -SRM CAA CBA HBA1 108.907 1.50 -SRM CAA CBA HBA2 108.907 1.50 -SRM CCA CBA HBA1 108.600 1.50 -SRM CCA CBA HBA2 108.600 1.50 -SRM HBA1 CBA HBA2 107.539 1.50 -SRM CBA CCA O1A 118.035 1.95 -SRM CBA CCA O2A 118.035 1.95 -SRM O1A CCA O2A 123.930 1.82 -SRM CHB C4A NA 123.425 3.00 -SRM CHB C4A C3A 123.392 3.00 -SRM NA C4A C3A 113.183 1.78 -SRM C1B NB C4B 108.742 1.50 -SRM CHB C1B NB 123.534 3.00 -SRM CHB C1B C2B 122.652 2.57 -SRM NB C1B C2B 113.814 1.50 -SRM C1B C2B CMB 110.864 1.70 -SRM C1B C2B CDB 111.549 3.00 -SRM C1B C2B C3B 103.889 3.00 -SRM CMB C2B CDB 110.533 1.50 -SRM CMB C2B C3B 111.605 1.50 -SRM CDB C2B C3B 107.876 3.00 -SRM C2B CMB HMB1 109.463 1.50 -SRM C2B CMB HMB2 109.463 1.50 -SRM C2B CMB HMB3 109.463 1.50 -SRM HMB1 CMB HMB2 109.332 1.58 -SRM HMB1 CMB HMB3 109.332 1.58 -SRM HMB2 CMB HMB3 109.332 1.58 -SRM C2B CDB CEB 112.827 3.00 -SRM C2B CDB HDB1 108.553 1.50 -SRM C2B CDB HDB2 108.553 1.50 -SRM CEB CDB HDB1 108.667 1.50 -SRM CEB CDB HDB2 108.667 1.50 -SRM HDB1 CDB HDB2 107.489 1.50 -SRM CDB CEB O3B 117.000 3.00 -SRM CDB CEB O4B 117.000 3.00 -SRM O3B CEB O4B 125.999 3.00 -SRM C2B C3B CAB 114.479 1.67 -SRM C2B C3B C4B 103.889 3.00 -SRM C2B C3B H2 110.439 1.50 -SRM CAB C3B C4B 111.549 3.00 -SRM CAB C3B H2 109.515 1.50 -SRM C4B C3B H2 111.033 3.00 -SRM C3B CAB CBB 112.683 3.00 -SRM C3B CAB HAB1 108.813 1.50 -SRM C3B CAB HAB2 108.813 1.50 -SRM CBB CAB HAB1 108.901 1.50 -SRM CBB CAB HAB2 108.901 1.50 -SRM HAB1 CAB HAB2 107.711 1.50 -SRM CAB CBB CCB 113.560 3.00 -SRM CAB CBB HBB1 108.907 1.50 -SRM CAB CBB HBB2 108.907 1.50 -SRM CCB CBB HBB1 108.600 1.50 -SRM CCB CBB HBB2 108.600 1.50 -SRM HBB1 CBB HBB2 107.539 1.50 -SRM CBB CCB O1B 118.035 1.95 -SRM CBB CCB O2B 118.035 1.95 -SRM O1B CCB O2B 123.930 1.82 -SRM CHC C4B NB 125.472 3.00 -SRM CHC C4B C3B 121.986 2.63 -SRM NB C4B C3B 112.542 1.78 -SRM C1C NC C4C 105.249 3.00 -SRM CHC C1C NC 122.751 3.00 -SRM CHC C1C C2C 128.506 3.00 -SRM NC C1C C2C 108.743 1.50 -SRM C1C C2C CDC 127.313 3.00 -SRM C1C C2C C3C 108.632 3.00 -SRM CDC C2C C3C 124.054 3.00 -SRM C2C CDC CEC 115.773 1.50 -SRM C2C CDC HCD1 108.892 1.50 -SRM C2C CDC HCD2 108.892 1.50 -SRM CEC CDC HCD1 108.334 1.50 -SRM CEC CDC HCD2 108.334 1.50 -SRM HCD1 CDC HCD2 107.858 1.50 -SRM CDC CEC O3C 117.724 3.00 -SRM CDC CEC O4C 117.716 3.00 -SRM O3C CEC O4C 124.544 2.16 -SRM C2C C3C CAC 125.352 3.00 -SRM C2C C3C C4C 108.632 3.00 -SRM CAC C3C C4C 126.016 3.00 -SRM C3C CAC CBC 113.932 3.00 -SRM C3C CAC HAC1 109.001 1.50 -SRM C3C CAC HAC2 109.001 1.50 -SRM CBC CAC HAC1 108.631 1.50 -SRM CBC CAC HAC2 108.631 1.50 -SRM HAC1 CAC HAC2 107.419 2.31 -SRM CAC CBC CCC 114.716 3.00 -SRM CAC CBC HBC1 108.790 1.50 -SRM CAC CBC HBC2 108.790 1.50 -SRM CCC CBC HBC1 108.586 1.50 -SRM CCC CBC HBC2 108.586 1.50 -SRM HBC1 CBC HBC2 107.505 1.50 -SRM CBC CCC O1C 117.968 3.00 -SRM CBC CCC O2C 117.968 3.00 -SRM O1C CCC O2C 124.063 1.82 -SRM CHD C4C NC 122.751 3.00 -SRM CHD C4C C3C 128.506 3.00 -SRM NC C4C C3C 108.743 1.50 -SRM C1D ND C4D 105.249 3.00 -SRM CHD C1D ND 122.751 3.00 -SRM CHD C1D C2D 128.506 3.00 -SRM ND C1D C2D 108.743 1.50 -SRM C1D C2D CAD 126.016 3.00 -SRM C1D C2D C3D 108.632 3.00 -SRM CAD C2D C3D 125.352 3.00 -SRM C2D CAD CBD 113.932 3.00 -SRM C2D CAD HAD1 109.001 1.50 -SRM C2D CAD HAD2 109.001 1.50 -SRM CBD CAD HAD1 108.631 1.50 -SRM CBD CAD HAD2 108.631 1.50 -SRM HAD1 CAD HAD2 107.419 2.31 -SRM CAD CBD CCD 114.716 3.00 -SRM CAD CBD HBD1 108.790 1.50 -SRM CAD CBD HBD2 108.790 1.50 -SRM CCD CBD HBD1 108.586 1.50 -SRM CCD CBD HBD2 108.586 1.50 -SRM HBD1 CBD HBD2 107.505 1.50 -SRM CBD CCD O1D 117.968 3.00 -SRM CBD CCD O2D 117.968 3.00 -SRM O1D CCD O2D 124.063 1.82 -SRM C2D C3D CDD 124.054 3.00 -SRM C2D C3D C4D 108.632 3.00 -SRM CDD C3D C4D 127.313 3.00 -SRM C3D CDD CED 115.773 1.50 -SRM C3D CDD HDD1 108.892 1.50 -SRM C3D CDD HDD2 108.892 1.50 -SRM CED CDD HDD1 108.334 1.50 -SRM CED CDD HDD2 108.334 1.50 -SRM HDD1 CDD HDD2 107.858 1.50 -SRM CDD CED O3D 117.724 3.00 -SRM CDD CED O4D 117.716 3.00 -SRM O3D CED O4D 124.544 2.16 -SRM CHA C4D ND 122.751 3.00 -SRM CHA C4D C3D 128.506 3.00 -SRM ND C4D C3D 108.743 1.50 -SRM NB FE NC 89.849 5.663 -SRM NB FE ND 180.0 14.239 -SRM NB FE NA 89.849 5.663 -SRM NC FE ND 89.849 5.663 -SRM NC FE NA 180.0 14.239 -SRM ND FE NA 89.849 5.663 +SRM FE NA C1A 125.6290 5.0 +SRM FE NA C4A 125.6290 5.0 +SRM FE NB C1B 125.6290 5.0 +SRM FE NB C4B 125.6290 5.0 +SRM FE NC C1C 127.3755 5.0 +SRM FE NC C4C 127.3755 5.0 +SRM FE ND C1D 127.3755 5.0 +SRM FE ND C4D 127.3755 5.0 +SRM C1A CHA C4D 126.159 3.00 +SRM C1A CHA HHA 116.964 1.50 +SRM C4D CHA HHA 116.878 3.00 +SRM C4A CHB C1B 124.283 3.00 +SRM C4A CHB HHB 117.859 2.75 +SRM C1B CHB HHB 117.859 2.75 +SRM C4B CHC C1C 126.280 3.00 +SRM C4B CHC HHC 116.721 1.50 +SRM C1C CHC HHC 116.999 3.00 +SRM C4C CHD C1D 124.237 3.00 +SRM C4C CHD HHD 117.882 3.00 +SRM C1D CHD HHD 117.882 3.00 +SRM C1A NA C4A 108.742 1.50 +SRM CHA C1A NA 124.805 1.50 +SRM CHA C1A C2A 122.016 2.57 +SRM NA C1A C2A 113.179 1.50 +SRM C1A C2A CMA 110.864 1.70 +SRM C1A C2A CDA 111.549 3.00 +SRM C1A C2A C3A 103.889 3.00 +SRM CMA C2A CDA 110.533 1.50 +SRM CMA C2A C3A 111.605 1.50 +SRM CDA C2A C3A 107.876 3.00 +SRM C2A CMA HMA1 109.463 1.50 +SRM C2A CMA HMA2 109.463 1.50 +SRM C2A CMA HMA3 109.463 1.50 +SRM HMA1 CMA HMA2 109.332 1.58 +SRM HMA1 CMA HMA3 109.332 1.58 +SRM HMA2 CMA HMA3 109.332 1.58 +SRM C2A CDA CEA 112.827 3.00 +SRM C2A CDA HDA1 108.553 1.50 +SRM C2A CDA HDA2 108.553 1.50 +SRM CEA CDA HDA1 108.667 1.50 +SRM CEA CDA HDA2 108.667 1.50 +SRM HDA1 CDA HDA2 107.489 1.50 +SRM CDA CEA O3A 117.000 3.00 +SRM CDA CEA O4A 117.000 3.00 +SRM O3A CEA O4A 125.999 3.00 +SRM C2A C3A CAA 114.479 1.67 +SRM C2A C3A C4A 103.889 3.00 +SRM C2A C3A H1 110.439 1.50 +SRM CAA C3A C4A 111.549 3.00 +SRM CAA C3A H1 109.515 1.50 +SRM C4A C3A H1 111.033 3.00 +SRM C3A CAA CBA 112.683 3.00 +SRM C3A CAA HAA1 108.813 1.50 +SRM C3A CAA HAA2 108.813 1.50 +SRM CBA CAA HAA1 108.901 1.50 +SRM CBA CAA HAA2 108.901 1.50 +SRM HAA1 CAA HAA2 107.711 1.50 +SRM CAA CBA CCA 113.560 3.00 +SRM CAA CBA HBA1 108.907 1.50 +SRM CAA CBA HBA2 108.907 1.50 +SRM CCA CBA HBA1 108.600 1.50 +SRM CCA CBA HBA2 108.600 1.50 +SRM HBA1 CBA HBA2 107.539 1.50 +SRM CBA CCA O1A 118.035 1.95 +SRM CBA CCA O2A 118.035 1.95 +SRM O1A CCA O2A 123.930 1.82 +SRM CHB C4A NA 123.425 3.00 +SRM CHB C4A C3A 123.392 3.00 +SRM NA C4A C3A 113.183 1.78 +SRM C1B NB C4B 108.742 1.50 +SRM CHB C1B NB 123.534 3.00 +SRM CHB C1B C2B 122.652 2.57 +SRM NB C1B C2B 113.814 1.50 +SRM C1B C2B CMB 110.864 1.70 +SRM C1B C2B CDB 111.549 3.00 +SRM C1B C2B C3B 103.889 3.00 +SRM CMB C2B CDB 110.533 1.50 +SRM CMB C2B C3B 111.605 1.50 +SRM CDB C2B C3B 107.876 3.00 +SRM C2B CMB HMB1 109.463 1.50 +SRM C2B CMB HMB2 109.463 1.50 +SRM C2B CMB HMB3 109.463 1.50 +SRM HMB1 CMB HMB2 109.332 1.58 +SRM HMB1 CMB HMB3 109.332 1.58 +SRM HMB2 CMB HMB3 109.332 1.58 +SRM C2B CDB CEB 112.827 3.00 +SRM C2B CDB HDB1 108.553 1.50 +SRM C2B CDB HDB2 108.553 1.50 +SRM CEB CDB HDB1 108.667 1.50 +SRM CEB CDB HDB2 108.667 1.50 +SRM HDB1 CDB HDB2 107.489 1.50 +SRM CDB CEB O3B 117.000 3.00 +SRM CDB CEB O4B 117.000 3.00 +SRM O3B CEB O4B 125.999 3.00 +SRM C2B C3B CAB 114.479 1.67 +SRM C2B C3B C4B 103.889 3.00 +SRM C2B C3B H2 110.439 1.50 +SRM CAB C3B C4B 111.549 3.00 +SRM CAB C3B H2 109.515 1.50 +SRM C4B C3B H2 111.033 3.00 +SRM C3B CAB CBB 112.683 3.00 +SRM C3B CAB HAB1 108.813 1.50 +SRM C3B CAB HAB2 108.813 1.50 +SRM CBB CAB HAB1 108.901 1.50 +SRM CBB CAB HAB2 108.901 1.50 +SRM HAB1 CAB HAB2 107.711 1.50 +SRM CAB CBB CCB 113.560 3.00 +SRM CAB CBB HBB1 108.907 1.50 +SRM CAB CBB HBB2 108.907 1.50 +SRM CCB CBB HBB1 108.600 1.50 +SRM CCB CBB HBB2 108.600 1.50 +SRM HBB1 CBB HBB2 107.539 1.50 +SRM CBB CCB O1B 118.035 1.95 +SRM CBB CCB O2B 118.035 1.95 +SRM O1B CCB O2B 123.930 1.82 +SRM CHC C4B NB 125.472 3.00 +SRM CHC C4B C3B 121.986 2.63 +SRM NB C4B C3B 112.542 1.78 +SRM C1C NC C4C 105.249 3.00 +SRM CHC C1C NC 122.751 3.00 +SRM CHC C1C C2C 128.506 3.00 +SRM NC C1C C2C 108.743 1.50 +SRM C1C C2C CDC 127.313 3.00 +SRM C1C C2C C3C 108.632 3.00 +SRM CDC C2C C3C 124.054 3.00 +SRM C2C CDC CEC 115.773 1.50 +SRM C2C CDC HCD1 108.892 1.50 +SRM C2C CDC HCD2 108.892 1.50 +SRM CEC CDC HCD1 108.334 1.50 +SRM CEC CDC HCD2 108.334 1.50 +SRM HCD1 CDC HCD2 107.858 1.50 +SRM CDC CEC O3C 117.724 3.00 +SRM CDC CEC O4C 117.716 3.00 +SRM O3C CEC O4C 124.544 2.16 +SRM C2C C3C CAC 125.352 3.00 +SRM C2C C3C C4C 108.632 3.00 +SRM CAC C3C C4C 126.016 3.00 +SRM C3C CAC CBC 113.932 3.00 +SRM C3C CAC HAC1 109.001 1.50 +SRM C3C CAC HAC2 109.001 1.50 +SRM CBC CAC HAC1 108.631 1.50 +SRM CBC CAC HAC2 108.631 1.50 +SRM HAC1 CAC HAC2 107.419 2.31 +SRM CAC CBC CCC 114.716 3.00 +SRM CAC CBC HBC1 108.790 1.50 +SRM CAC CBC HBC2 108.790 1.50 +SRM CCC CBC HBC1 108.586 1.50 +SRM CCC CBC HBC2 108.586 1.50 +SRM HBC1 CBC HBC2 107.505 1.50 +SRM CBC CCC O1C 117.968 3.00 +SRM CBC CCC O2C 117.968 3.00 +SRM O1C CCC O2C 124.063 1.82 +SRM CHD C4C NC 122.751 3.00 +SRM CHD C4C C3C 128.506 3.00 +SRM NC C4C C3C 108.743 1.50 +SRM C1D ND C4D 105.249 3.00 +SRM CHD C1D ND 122.751 3.00 +SRM CHD C1D C2D 128.506 3.00 +SRM ND C1D C2D 108.743 1.50 +SRM C1D C2D CAD 126.016 3.00 +SRM C1D C2D C3D 108.632 3.00 +SRM CAD C2D C3D 125.352 3.00 +SRM C2D CAD CBD 113.932 3.00 +SRM C2D CAD HAD1 109.001 1.50 +SRM C2D CAD HAD2 109.001 1.50 +SRM CBD CAD HAD1 108.631 1.50 +SRM CBD CAD HAD2 108.631 1.50 +SRM HAD1 CAD HAD2 107.419 2.31 +SRM CAD CBD CCD 114.716 3.00 +SRM CAD CBD HBD1 108.790 1.50 +SRM CAD CBD HBD2 108.790 1.50 +SRM CCD CBD HBD1 108.586 1.50 +SRM CCD CBD HBD2 108.586 1.50 +SRM HBD1 CBD HBD2 107.505 1.50 +SRM CBD CCD O1D 117.968 3.00 +SRM CBD CCD O2D 117.968 3.00 +SRM O1D CCD O2D 124.063 1.82 +SRM C2D C3D CDD 124.054 3.00 +SRM C2D C3D C4D 108.632 3.00 +SRM CDD C3D C4D 127.313 3.00 +SRM C3D CDD CED 115.773 1.50 +SRM C3D CDD HDD1 108.892 1.50 +SRM C3D CDD HDD2 108.892 1.50 +SRM CED CDD HDD1 108.334 1.50 +SRM CED CDD HDD2 108.334 1.50 +SRM HDD1 CDD HDD2 107.858 1.50 +SRM CDD CED O3D 117.724 3.00 +SRM CDD CED O4D 117.716 3.00 +SRM O3D CED O4D 124.544 2.16 +SRM CHA C4D ND 122.751 3.00 +SRM CHA C4D C3D 128.506 3.00 +SRM ND C4D C3D 108.743 1.50 +SRM NB FE NC 89.85 5.66 +SRM NB FE ND 180.0 14.24 +SRM NB FE NA 89.85 5.66 +SRM NC FE ND 89.85 5.66 +SRM NC FE NA 180.0 14.24 +SRM ND FE NA 89.85 5.66 loop_ _chem_comp_tor.comp_id @@ -661,70 +668,56 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SRM sp2_sp2_33 C2A C1A CHA C4D 180.000 5.0 2 -SRM sp2_sp2_36 NA C1A CHA HHA 180.000 5.0 2 -SRM sp2_sp2_37 C3D C4D CHA C1A 180.000 5.0 2 -SRM sp2_sp2_40 ND C4D CHA HHA 180.000 5.0 2 -SRM sp3_sp3_37 C2A C3A CAA CBA 180.000 10.0 3 -SRM sp2_sp3_11 CHB C4A C3A CAA -60.000 20.0 6 -SRM sp3_sp3_46 C3A CAA CBA CCA 180.000 10.0 3 -SRM sp2_sp3_32 O1A CCA CBA CAA 120.000 20.0 6 -SRM sp2_sp2_3 C2B C1B NB C4B 0.000 5.0 1 -SRM sp2_sp2_67 C3B C4B NB C1B 0.000 5.0 1 -SRM sp2_sp2_41 C3A C4A CHB C1B 180.000 5.0 2 -SRM sp2_sp2_44 NA C4A CHB HHB 180.000 5.0 2 -SRM sp2_sp2_45 C2B C1B CHB C4A 180.000 5.0 2 -SRM sp2_sp2_48 NB C1B CHB HHB 180.000 5.0 2 -SRM sp2_sp3_17 CHB C1B C2B CMB -60.000 20.0 6 -SRM sp3_sp3_58 CDB C2B CMB HMB1 60.000 10.0 3 -SRM sp3_sp3_67 CMB C2B CDB CEB 60.000 10.0 3 -SRM sp3_sp3_14 CMB C2B C3B CAB 60.000 10.0 3 -SRM sp2_sp3_38 O3B CEB CDB C2B 120.000 20.0 6 -SRM sp3_sp3_73 C2B C3B CAB CBB 180.000 10.0 3 -SRM sp2_sp3_23 CHC C4B C3B CAB -60.000 20.0 6 -SRM sp3_sp3_82 C3B CAB CBB CCB 180.000 10.0 3 -SRM sp2_sp3_44 O1B CCB CBB CAB 120.000 20.0 6 -SRM sp2_sp2_49 C3B C4B CHC C1C 180.000 5.0 2 -SRM sp2_sp2_52 NB C4B CHC HHC 180.000 5.0 2 -SRM sp2_sp2_53 C2C C1C CHC C4B 180.000 5.0 2 -SRM sp2_sp2_56 NC C1C CHC HHC 180.000 5.0 2 -SRM const_sp2_sp2_5 C2C C1C NC C4C 0.000 0.0 1 -SRM const_69 C3C C4C NC C1C 0.000 0.0 1 -SRM const_sp2_sp2_7 NC C1C C2C C3C 0.000 0.0 1 -SRM const_10 CHC C1C C2C CDC 0.000 0.0 1 -SRM sp2_sp3_50 C1C C2C CDC CEC -90.000 20.0 6 -SRM const_11 C1C C2C C3C C4C 0.000 0.0 1 -SRM const_14 CDC C2C C3C CAC 0.000 0.0 1 -SRM sp2_sp3_56 O3C CEC CDC C2C 120.000 20.0 6 -SRM sp2_sp2_57 C3C C4C CHD C1D 180.000 5.0 2 -SRM sp2_sp2_60 NC C4C CHD HHD 180.000 5.0 2 -SRM sp2_sp2_61 C2D C1D CHD C4C 180.000 5.0 2 -SRM sp2_sp2_64 ND C1D CHD HHD 180.000 5.0 2 -SRM sp2_sp3_62 C2C C3C CAC CBC -90.000 20.0 6 -SRM const_15 C2C C3C C4C NC 0.000 0.0 1 -SRM const_18 CAC C3C C4C CHD 0.000 0.0 1 -SRM sp3_sp3_91 C3C CAC CBC CCC 180.000 10.0 3 -SRM sp2_sp3_68 O1C CCC CBC CAC 120.000 20.0 6 -SRM const_19 C2D C1D ND C4D 0.000 0.0 1 -SRM const_71 C3D C4D ND C1D 0.000 0.0 1 -SRM const_21 ND C1D C2D C3D 0.000 0.0 1 -SRM const_24 CHD C1D C2D CAD 0.000 0.0 1 -SRM sp2_sp2_65 C3A C4A NA C1A 0.000 5.0 1 -SRM sp2_sp2_1 C2A C1A NA C4A 0.000 5.0 1 -SRM sp2_sp3_74 C1D C2D CAD CBD -90.000 20.0 6 -SRM const_25 C1D C2D C3D C4D 0.000 0.0 1 -SRM const_28 CAD C2D C3D CDD 0.000 0.0 1 -SRM sp3_sp3_100 C2D CAD CBD CCD 180.000 10.0 3 -SRM sp2_sp3_80 O1D CCD CBD CAD 120.000 20.0 6 -SRM sp2_sp3_86 C2D C3D CDD CED -90.000 20.0 6 -SRM const_29 C2D C3D C4D ND 0.000 0.0 1 -SRM const_32 CDD C3D C4D CHA 0.000 0.0 1 -SRM sp2_sp3_92 O3D CED CDD C3D 120.000 20.0 6 -SRM sp2_sp3_5 CHA C1A C2A CMA -60.000 20.0 6 -SRM sp3_sp3_5 CMA C2A C3A CAA 60.000 10.0 3 -SRM sp3_sp3_22 CDA C2A CMA HMA1 60.000 10.0 3 -SRM sp3_sp3_31 CMA C2A CDA CEA 60.000 10.0 3 -SRM sp2_sp3_26 O3A CEA CDA C2A 120.000 20.0 6 +SRM sp2_sp2_1 NA C1A CHA C4D 0.000 5.0 2 +SRM sp2_sp2_2 ND C4D CHA C1A 0.000 5.0 2 +SRM sp3_sp3_1 C2A C3A CAA CBA 180.000 10.0 3 +SRM sp2_sp3_1 CHB C4A C3A CAA -60.000 20.0 6 +SRM sp3_sp3_2 C3A CAA CBA CCA 180.000 10.0 3 +SRM sp2_sp3_2 O1A CCA CBA CAA 120.000 20.0 6 +SRM sp2_sp2_3 CHB C1B NB C4B 180.000 5.0 1 +SRM sp2_sp2_4 CHC C4B NB C1B 180.000 5.0 1 +SRM sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +SRM sp2_sp2_6 NB C1B CHB C4A 0.000 5.0 2 +SRM sp2_sp3_3 CHB C1B C2B CMB -60.000 20.0 6 +SRM sp3_sp3_3 CDB C2B CMB HMB1 60.000 10.0 3 +SRM sp3_sp3_4 CMB C2B CDB CEB 60.000 10.0 3 +SRM sp3_sp3_5 CMB C2B C3B CAB 60.000 10.0 3 +SRM sp2_sp3_4 O3B CEB CDB C2B 120.000 20.0 6 +SRM sp3_sp3_6 C2B C3B CAB CBB 180.000 10.0 3 +SRM sp2_sp3_5 CHC C4B C3B CAB -60.000 20.0 6 +SRM sp3_sp3_7 C3B CAB CBB CCB 180.000 10.0 3 +SRM sp2_sp3_6 O1B CCB CBB CAB 120.000 20.0 6 +SRM sp2_sp2_7 NB C4B CHC C1C 0.000 5.0 2 +SRM sp2_sp2_8 NC C1C CHC C4B 0.000 5.0 2 +SRM const_0 CHC C1C NC C4C 180.000 0.0 1 +SRM const_1 CHD C4C NC C1C 180.000 0.0 1 +SRM const_2 CHC C1C C2C CDC 0.000 0.0 1 +SRM sp2_sp3_7 C1C C2C CDC CEC -90.000 20.0 6 +SRM const_3 CDC C2C C3C CAC 0.000 0.0 1 +SRM sp2_sp3_8 O3C CEC CDC C2C 120.000 20.0 6 +SRM sp2_sp2_9 NC C4C CHD C1D 0.000 5.0 2 +SRM sp2_sp2_10 ND C1D CHD C4C 0.000 5.0 2 +SRM sp2_sp3_9 C2C C3C CAC CBC -90.000 20.0 6 +SRM const_4 CAC C3C C4C CHD 0.000 0.0 1 +SRM sp3_sp3_8 C3C CAC CBC CCC 180.000 10.0 3 +SRM sp2_sp3_10 O1C CCC CBC CAC 120.000 20.0 6 +SRM const_5 CHD C1D ND C4D 180.000 0.0 1 +SRM const_6 CHA C4D ND C1D 180.000 0.0 1 +SRM const_7 CHD C1D C2D CAD 0.000 0.0 1 +SRM sp2_sp2_11 CHB C4A NA C1A 180.000 5.0 1 +SRM sp2_sp2_12 CHA C1A NA C4A 180.000 5.0 1 +SRM sp2_sp3_11 C1D C2D CAD CBD -90.000 20.0 6 +SRM const_8 CAD C2D C3D CDD 0.000 0.0 1 +SRM sp3_sp3_9 C2D CAD CBD CCD 180.000 10.0 3 +SRM sp2_sp3_12 O1D CCD CBD CAD 120.000 20.0 6 +SRM sp2_sp3_13 C2D C3D CDD CED -90.000 20.0 6 +SRM const_9 CDD C3D C4D CHA 0.000 0.0 1 +SRM sp2_sp3_14 O3D CED CDD C3D 120.000 20.0 6 +SRM sp2_sp3_15 CHA C1A C2A CMA -60.000 20.0 6 +SRM sp3_sp3_10 CMA C2A C3A CAA 60.000 10.0 3 +SRM sp3_sp3_11 CDA C2A CMA HMA1 60.000 10.0 3 +SRM sp3_sp3_12 CMA C2A CDA CEA 60.000 10.0 3 +SRM sp2_sp3_16 O3A CEA CDA C2A 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -744,6 +737,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SRM plan-19 FE 0.060 +SRM plan-19 NA 0.060 +SRM plan-19 C1A 0.060 +SRM plan-19 C4A 0.060 +SRM plan-20 FE 0.060 +SRM plan-20 NB 0.060 +SRM plan-20 C1B 0.060 +SRM plan-20 C4B 0.060 +SRM plan-21 FE 0.060 +SRM plan-21 NC 0.060 +SRM plan-21 C1C 0.060 +SRM plan-21 C4C 0.060 +SRM plan-22 FE 0.060 +SRM plan-22 ND 0.060 +SRM plan-22 C1D 0.060 +SRM plan-22 C4D 0.060 SRM plan-1 C1C 0.020 SRM plan-1 C2C 0.020 SRM plan-1 C3C 0.020 @@ -858,14 +867,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SRM acedrg 287 "dictionary generator" -SRM acedrg_database 12 "data source" -SRM rdkit 2019.09.1 "Chemoinformatics tool" -SRM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SRM servalcat 0.4.62 'optimization tool' +SRM acedrg 311 'dictionary generator' +SRM 'acedrg_database' 12 'data source' +SRM rdkit 2019.09.1 'Chemoinformatics tool' +SRM servalcat 0.4.93 'optimization tool' +SRM metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SRX.cif b/s/SRX.cif index 9f9171bea2..aea4122126 100644 --- a/s/SRX.cif +++ b/s/SRX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SRX SRX . NON-POLYMER 73 39 . data_comp_SRX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,80 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SRX RU RU RU RU 1.00 19.589 10.848 12.023 -SRX S S S S3 0 14.822 1.393 16.267 -SRX CL CL CL CL -1 19.951 11.023 9.648 -SRX C1 C1 C CR6 0 15.548 2.949 15.842 -SRX N1 N1 N N32 0 15.787 0.219 15.760 -SRX O1 O1 O O 0 14.786 1.320 17.690 -SRX C2 C2 C CR16 0 16.928 3.096 15.872 -SRX N2 N2 N NH1 0 17.782 6.792 13.546 -SRX O2 O2 O O 0 13.602 1.265 15.538 -SRX C3 C3 C CR16 0 17.491 4.312 15.541 -SRX N3 N3 N NRD6 0 20.340 8.842 11.780 -SRX O3 O3 O O 0 17.395 7.620 15.643 -SRX C4 C4 C CR6 0 16.693 5.393 15.193 -SRX N4 N4 N NRD6 0 17.779 9.831 11.451 -SRX C5 C5 C CR16 0 15.314 5.232 15.162 -SRX C6 C6 C CR16 0 14.737 4.021 15.491 -SRX C7 C7 C C 0 17.324 6.704 14.821 -SRX C8 C8 C CH1 0 18.372 7.949 12.853 -SRX C9 C9 C CR6 0 19.732 7.723 12.183 -SRX C10 C10 C CR16 0 20.295 6.463 12.017 -SRX C11 C11 C CR16 0 21.530 8.700 11.170 -SRX C12 C12 C CR16 0 22.154 7.496 10.974 -SRX C13 C13 C CR16 0 21.524 6.358 11.401 -SRX C14 C14 C CR6 0 17.437 8.594 11.824 -SRX C15 C15 C CR16 0 16.993 10.428 10.538 -SRX C16 C16 C CR16 0 15.874 9.856 9.995 -SRX C17 C17 C CR16 0 15.534 8.589 10.386 -SRX C18 C18 C CR16 0 16.323 7.939 11.312 -SRX C19 C19 C CR6 0 20.990 12.554 12.230 -SRX C20 C20 C CR6 0 21.245 11.621 13.258 -SRX C21 C21 C CR6 0 20.197 11.194 14.107 -SRX C22 C22 C CR6 0 18.887 11.696 13.921 -SRX C23 C23 C CR6 0 18.632 12.631 12.889 -SRX C24 C24 C CR6 0 19.681 13.056 12.039 -SRX C25 C25 C CH3 0 17.219 13.195 12.727 -SRX C26 C26 C CH3 0 17.762 11.248 14.855 -SRX C27 C27 C CH3 0 20.496 10.203 15.232 -SRX C28 C28 C CH3 0 22.665 11.091 13.455 -SRX C29 C29 C CH3 0 22.135 13.022 11.332 -SRX C30 C30 C CH3 0 19.411 14.060 10.919 -SRX H1N1 H1N1 H H 0 15.474 -0.568 15.913 -SRX H2N1 H2N1 H H 0 16.103 0.352 14.972 -SRX H2 H2 H H 0 17.474 2.373 16.111 -SRX HN2 HN2 H H 0 17.686 6.065 13.062 -SRX H3 H3 H H 0 18.428 4.408 15.559 -SRX H5 H5 H H 0 14.762 5.956 14.922 -SRX H6 H6 H H 0 13.806 3.922 15.474 -SRX H8 H8 H H 0 18.524 8.623 13.554 -SRX H10 H10 H H 0 19.854 5.701 12.311 -SRX H11 H11 H H 0 21.973 9.480 10.883 -SRX H12 H12 H H 0 22.995 7.453 10.550 -SRX H13 H13 H H 0 21.926 5.513 11.275 -SRX H15 H15 H H 0 17.215 11.304 10.272 -SRX H16 H16 H H 0 15.353 10.323 9.363 -SRX H17 H17 H H 0 14.771 8.165 10.026 -SRX H18 H18 H H 0 16.107 7.079 11.587 -SRX H125 H125 H H 0 16.593 12.483 12.516 -SRX H225 H225 H H 0 17.171 13.848 12.020 -SRX H325 H325 H H 0 16.944 13.640 13.547 -SRX H126 H126 H H 0 17.707 10.280 14.881 -SRX H226 H226 H H 0 16.903 11.575 14.563 -SRX H326 H326 H H 0 17.925 11.587 15.752 -SRX H127 H127 H H 0 19.737 10.091 15.819 -SRX H227 H227 H H 0 21.232 10.528 15.778 -SRX H327 H327 H H 0 20.724 9.335 14.858 -SRX H128 H128 H H 0 22.679 10.320 14.037 -SRX H228 H228 H H 0 23.225 11.784 13.846 -SRX H328 H328 H H 0 23.043 10.810 12.606 -SRX H129 H129 H H 0 22.984 12.957 11.793 -SRX H229 H229 H H 0 22.028 13.955 11.093 -SRX H329 H329 H H 0 22.170 12.482 10.527 -SRX H130 H130 H H 0 18.543 13.906 10.518 -SRX H230 H230 H H 0 20.055 13.965 10.203 -SRX H330 H330 H H 0 19.452 14.965 11.271 +SRX RU RU RU RU 1.00 19.605 10.821 11.974 +SRX S S S S3 0 15.201 1.599 17.134 +SRX CL CL CL CL -1 20.205 10.986 9.647 +SRX C1 C1 C CR6 0 15.742 3.089 16.346 +SRX N1 N1 N N32 0 15.481 0.360 16.158 +SRX O1 O1 O O 0 16.016 1.415 18.289 +SRX C2 C2 C CR16 0 16.817 3.063 15.470 +SRX N2 N2 N NH1 0 17.769 6.751 13.360 +SRX O2 O2 O O 0 13.786 1.684 17.296 +SRX C3 C3 C CR16 0 17.228 4.230 14.857 +SRX N3 N3 N NRD6 1 20.456 8.835 11.810 +SRX O3 O3 O O 0 16.650 7.826 15.020 +SRX C4 C4 C CR6 0 16.608 5.449 15.127 +SRX N4 N4 N NRD6 1 17.894 9.750 11.216 +SRX C5 C5 C CR16 0 15.526 5.447 16.005 +SRX C6 C6 C CR16 0 15.099 4.286 16.619 +SRX C7 C7 C C 0 16.995 6.766 14.488 +SRX C8 C8 C CH1 0 18.411 7.900 12.695 +SRX C9 C9 C CR6 0 19.812 7.701 12.103 +SRX C10 C10 C CR16 0 20.362 6.447 11.872 +SRX C11 C11 C CR16 0 21.683 8.712 11.273 +SRX C12 C12 C CR16 0 22.298 7.515 11.025 +SRX C13 C13 C CR16 0 21.626 6.361 11.328 +SRX C14 C14 C CR6 0 17.550 8.512 11.585 +SRX C15 C15 C CR16 0 17.170 10.312 10.232 +SRX C16 C16 C CR16 0 16.115 9.701 9.609 +SRX C17 C17 C CR16 0 15.777 8.431 9.992 +SRX C18 C18 C CR16 0 16.504 7.818 10.991 +SRX C19 C19 C CR6 0 20.900 12.600 12.251 +SRX C20 C20 C CR6 0 21.125 11.695 13.313 +SRX C21 C21 C CR6 0 20.040 11.226 14.090 +SRX C22 C22 C CR6 0 18.726 11.659 13.799 +SRX C23 C23 C CR6 0 18.499 12.569 12.738 +SRX C24 C24 C CR6 0 19.585 13.034 11.957 +SRX C25 C25 C CH3 0 17.072 13.054 12.475 +SRX C26 C26 C CH3 0 17.557 11.168 14.652 +SRX C27 C27 C CH3 0 20.301 10.264 15.249 +SRX C28 C28 C CH3 0 22.555 11.244 13.619 +SRX C29 C29 C CH3 0 22.093 13.100 11.436 +SRX C30 C30 C CH3 0 19.361 14.016 10.806 +SRX H1N1 H1N1 H H 0 15.224 -0.393 16.485 +SRX H2N1 H2N1 H H 0 15.257 0.510 15.341 +SRX H2 H2 H H 0 17.255 2.256 15.286 +SRX HN2 HN2 H H 0 17.823 6.000 12.924 +SRX H3 H3 H H 0 17.962 4.197 14.270 +SRX H5 H5 H H 0 15.076 6.251 16.197 +SRX H6 H6 H H 0 14.375 4.306 17.213 +SRX H8 H8 H H 0 18.505 8.587 13.394 +SRX H10 H10 H H 0 19.894 5.674 12.083 +SRX H11 H11 H H 0 22.153 9.501 11.068 +SRX H12 H12 H H 0 23.164 7.486 10.652 +SRX H13 H13 H H 0 22.022 5.520 11.166 +SRX H15 H15 H H 0 17.391 11.190 9.971 +SRX H16 H16 H H 0 15.636 10.144 8.927 +SRX H17 H17 H H 0 15.059 7.981 9.577 +SRX H18 H18 H H 0 16.288 6.955 11.262 +SRX H125 H125 H H 0 16.524 12.325 12.142 +SRX H225 H225 H H 0 17.048 13.768 11.830 +SRX H325 H325 H H 0 16.683 13.406 13.293 +SRX H126 H126 H H 0 17.600 10.208 14.764 +SRX H226 H226 H H 0 16.706 11.361 14.238 +SRX H326 H326 H H 0 17.585 11.597 15.525 +SRX H127 H127 H H 0 19.510 10.131 15.787 +SRX H227 H227 H H 0 20.982 10.627 15.840 +SRX H327 H327 H H 0 20.592 9.402 14.905 +SRX H128 H128 H H 0 22.578 10.593 14.333 +SRX H228 H228 H H 0 23.093 12.007 13.893 +SRX H328 H328 H H 0 22.953 10.833 12.834 +SRX H129 H129 H H 0 22.805 13.392 12.027 +SRX H229 H229 H H 0 21.857 13.857 10.886 +SRX H329 H329 H H 0 22.424 12.388 10.862 +SRX H130 H130 H H 0 18.448 13.999 10.495 +SRX H230 H230 H H 0 19.908 13.782 10.042 +SRX H330 H330 H H 0 19.583 14.917 11.097 loop_ _chem_comp_acedrg.comp_id @@ -184,15 +183,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SRX CL RU SING n 2.4 0.02 2.4 0.02 -SRX N4 RU SING n 2.1 0.03 2.1 0.03 -SRX RU N3 SING n 2.1 0.03 2.1 0.03 -SRX RU C24 SING n 2.21 0.02 2.21 0.02 -SRX RU C19 SING n 2.21 0.03 2.21 0.03 -SRX RU C23 SING n 2.19 0.02 2.19 0.02 -SRX RU C20 SING n 2.2 0.02 2.2 0.02 -SRX RU C22 SING n 2.19 0.02 2.19 0.02 -SRX RU C21 SING n 2.19 0.02 2.19 0.02 +SRX CL RU SINGLE n 2.4 0.02 2.4 0.02 +SRX N4 RU SINGLE n 2.1 0.03 2.1 0.03 +SRX RU N3 SINGLE n 2.1 0.03 2.1 0.03 +SRX RU C24 SINGLE n 2.21 0.02 2.21 0.02 +SRX RU C19 SINGLE n 2.21 0.03 2.21 0.03 +SRX RU C23 SINGLE n 2.19 0.02 2.19 0.02 +SRX RU C20 SINGLE n 2.2 0.02 2.2 0.02 +SRX RU C22 SINGLE n 2.19 0.02 2.19 0.02 +SRX RU C21 SINGLE n 2.19 0.02 2.19 0.02 SRX C16 C17 DOUBLE y 1.373 0.0137 1.373 0.0137 SRX C15 C16 SINGLE y 1.373 0.0197 1.373 0.0197 SRX C17 C18 SINGLE y 1.381 0.0133 1.381 0.0133 @@ -275,167 +274,171 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SRX C1 S N1 108.409 1.50 -SRX C1 S O2 107.403 1.50 -SRX C1 S O1 107.403 1.50 -SRX N1 S O2 107.150 1.50 -SRX N1 S O1 107.150 1.50 -SRX O2 S O1 119.006 1.50 -SRX C2 C1 C6 120.535 1.50 -SRX C2 C1 S 119.732 1.50 -SRX C6 C1 S 119.732 1.50 -SRX S N1 H1N1 113.417 3.00 -SRX S N1 H2N1 113.417 3.00 -SRX H1N1 N1 H2N1 116.246 3.00 -SRX C3 C2 C1 119.458 1.50 -SRX C3 C2 H2 120.330 1.50 -SRX C1 C2 H2 120.213 1.50 -SRX C8 N2 C7 122.289 3.00 -SRX C8 N2 HN2 118.685 3.00 -SRX C7 N2 HN2 119.026 3.00 -SRX C4 C3 C2 120.731 1.50 -SRX C4 C3 H3 119.876 1.50 -SRX C2 C3 H3 119.392 1.50 -SRX C11 N3 C9 117.202 1.50 -SRX C7 C4 C3 120.457 3.00 -SRX C7 C4 C5 120.457 3.00 -SRX C3 C4 C5 119.086 1.50 -SRX C15 N4 C14 117.202 1.50 -SRX C4 C5 C6 120.731 1.50 -SRX C4 C5 H5 119.876 1.50 -SRX C6 C5 H5 119.392 1.50 -SRX C5 C6 C1 119.458 1.50 -SRX C5 C6 H6 120.330 1.50 -SRX C1 C6 H6 120.213 1.50 -SRX N2 C7 C4 116.563 1.82 -SRX N2 C7 O3 122.571 1.50 -SRX C4 C7 O3 120.866 1.50 -SRX C14 C8 C9 112.361 3.00 -SRX C14 C8 N2 112.368 3.00 -SRX C14 C8 H8 108.068 1.50 -SRX C9 C8 N2 112.368 3.00 -SRX C9 C8 H8 108.068 1.50 -SRX N2 C8 H8 106.735 1.50 -SRX N3 C9 C10 123.081 1.50 -SRX N3 C9 C8 115.832 1.79 -SRX C10 C9 C8 121.086 1.84 -SRX C13 C10 C9 118.551 1.50 -SRX C13 C10 H10 120.698 1.50 -SRX C9 C10 H10 120.751 1.50 -SRX C12 C11 N3 123.648 1.50 -SRX C12 C11 H11 118.445 1.50 -SRX N3 C11 H11 117.907 1.50 -SRX C11 C12 C13 118.450 1.50 -SRX C11 C12 H12 120.708 1.50 -SRX C13 C12 H12 120.843 1.50 -SRX C12 C13 C10 119.068 1.50 -SRX C12 C13 H13 120.482 1.50 -SRX C10 C13 H13 120.451 1.50 -SRX N4 C14 C18 123.081 1.50 -SRX N4 C14 C8 115.832 1.79 -SRX C18 C14 C8 121.086 1.84 -SRX C16 C15 N4 123.648 1.50 -SRX C16 C15 H15 118.445 1.50 -SRX N4 C15 H15 117.907 1.50 -SRX C17 C16 C15 118.450 1.50 -SRX C17 C16 H16 120.843 1.50 -SRX C15 C16 H16 120.708 1.50 -SRX C16 C17 C18 119.068 1.50 -SRX C16 C17 H17 120.482 1.50 -SRX C18 C17 H17 120.451 1.50 -SRX C17 C18 C14 118.551 1.50 -SRX C17 C18 H18 120.698 1.50 -SRX C14 C18 H18 120.751 1.50 -SRX C29 C19 C24 120.000 1.50 -SRX C29 C19 C20 120.000 1.50 -SRX C24 C19 C20 120.000 1.50 -SRX C19 C20 C28 120.000 1.50 -SRX C19 C20 C21 120.000 1.50 -SRX C28 C20 C21 120.000 1.50 -SRX C20 C21 C22 120.000 1.50 -SRX C20 C21 C27 120.000 1.50 -SRX C22 C21 C27 120.000 1.50 -SRX C23 C22 C21 120.000 1.50 -SRX C23 C22 C26 120.000 1.50 -SRX C21 C22 C26 120.000 1.50 -SRX C24 C23 C25 120.000 1.50 -SRX C24 C23 C22 120.000 1.50 -SRX C25 C23 C22 120.000 1.50 -SRX C30 C24 C19 120.000 1.50 -SRX C30 C24 C23 120.000 1.50 -SRX C19 C24 C23 120.000 1.50 -SRX C23 C25 H125 109.690 1.50 -SRX C23 C25 H225 109.690 1.50 -SRX C23 C25 H325 109.690 1.50 -SRX H125 C25 H225 109.334 1.91 -SRX H125 C25 H325 109.334 1.91 -SRX H225 C25 H325 109.334 1.91 -SRX C22 C26 H126 109.690 1.50 -SRX C22 C26 H226 109.690 1.50 -SRX C22 C26 H326 109.690 1.50 -SRX H126 C26 H226 109.334 1.91 -SRX H126 C26 H326 109.334 1.91 -SRX H226 C26 H326 109.334 1.91 -SRX C21 C27 H127 109.690 1.50 -SRX C21 C27 H227 109.690 1.50 -SRX C21 C27 H327 109.690 1.50 -SRX H127 C27 H227 109.334 1.91 -SRX H127 C27 H327 109.334 1.91 -SRX H227 C27 H327 109.334 1.91 -SRX C20 C28 H128 109.690 1.50 -SRX C20 C28 H228 109.690 1.50 -SRX C20 C28 H328 109.690 1.50 -SRX H128 C28 H228 109.334 1.91 -SRX H128 C28 H328 109.334 1.91 -SRX H228 C28 H328 109.334 1.91 -SRX C19 C29 H129 109.690 1.50 -SRX C19 C29 H229 109.690 1.50 -SRX C19 C29 H329 109.690 1.50 -SRX H129 C29 H229 109.334 1.91 -SRX H129 C29 H329 109.334 1.91 -SRX H229 C29 H329 109.334 1.91 -SRX C24 C30 H130 109.690 1.50 -SRX C24 C30 H230 109.690 1.50 -SRX C24 C30 H330 109.690 1.50 -SRX H130 C30 H230 109.334 1.91 -SRX H130 C30 H330 109.334 1.91 -SRX H230 C30 H330 109.334 1.91 -SRX CL RU N4 85.586 1.986 -SRX CL RU N3 85.602 1.895 -SRX CL RU C19 91.991 4.638 -SRX CL RU C20 111.53 13.894 -SRX CL RU C21 145.667 16.203 -SRX CL RU C22 156.503 9.752 -SRX CL RU C23 127.043 16.251 -SRX CL RU C24 98.404 9.644 -SRX N4 RU N3 78.698 3.864 -SRX N4 RU C19 149.24 16.011 -SRX N4 RU C20 158.113 11.046 -SRX N4 RU C21 127.515 16.017 -SRX N4 RU C22 100.227 8.945 -SRX N4 RU C23 95.609 5.35 -SRX N4 RU C24 115.571 13.8 -SRX N3 RU C19 130.899 16.184 -SRX N3 RU C20 102.401 9.862 -SRX N3 RU C21 94.699 4.163 -SRX N3 RU C22 112.493 13.256 -SRX N3 RU C23 146.205 16.519 -SRX N3 RU C24 159.207 9.341 -SRX C19 RU C20 37.265 0.55 -SRX C19 RU C21 67.626 0.686 -SRX C19 RU C22 80.136 0.797 -SRX C19 RU C23 67.379 0.717 -SRX C19 RU C24 37.347 0.577 -SRX C20 RU C21 37.583 0.552 -SRX C20 RU C22 67.782 0.69 -SRX C20 RU C23 79.694 0.869 -SRX C20 RU C24 67.287 0.745 -SRX C21 RU C22 37.607 0.492 -SRX C21 RU C23 67.68 0.7 -SRX C21 RU C24 79.919 0.867 -SRX C22 RU C23 37.681 0.495 -SRX C22 RU C24 67.769 0.692 -SRX C23 RU C24 37.308 0.58 +SRX RU N4 C15 121.3990 5.0 +SRX RU N4 C14 121.3990 5.0 +SRX RU N3 C11 121.3990 5.0 +SRX RU N3 C9 121.3990 5.0 +SRX C1 S N1 108.409 1.50 +SRX C1 S O2 107.403 1.50 +SRX C1 S O1 107.403 1.50 +SRX N1 S O2 107.150 1.50 +SRX N1 S O1 107.150 1.50 +SRX O2 S O1 119.006 1.50 +SRX C2 C1 C6 120.535 1.50 +SRX C2 C1 S 119.732 1.50 +SRX C6 C1 S 119.732 1.50 +SRX S N1 H1N1 113.417 3.00 +SRX S N1 H2N1 113.417 3.00 +SRX H1N1 N1 H2N1 116.246 3.00 +SRX C3 C2 C1 119.458 1.50 +SRX C3 C2 H2 120.330 1.50 +SRX C1 C2 H2 120.213 1.50 +SRX C8 N2 C7 122.289 3.00 +SRX C8 N2 HN2 118.685 3.00 +SRX C7 N2 HN2 119.026 3.00 +SRX C4 C3 C2 120.731 1.50 +SRX C4 C3 H3 119.876 1.50 +SRX C2 C3 H3 119.392 1.50 +SRX C11 N3 C9 117.202 1.50 +SRX C7 C4 C3 120.457 3.00 +SRX C7 C4 C5 120.457 3.00 +SRX C3 C4 C5 119.086 1.50 +SRX C15 N4 C14 117.202 1.50 +SRX C4 C5 C6 120.731 1.50 +SRX C4 C5 H5 119.876 1.50 +SRX C6 C5 H5 119.392 1.50 +SRX C5 C6 C1 119.458 1.50 +SRX C5 C6 H6 120.330 1.50 +SRX C1 C6 H6 120.213 1.50 +SRX N2 C7 C4 116.563 1.82 +SRX N2 C7 O3 122.571 1.50 +SRX C4 C7 O3 120.866 1.50 +SRX C14 C8 C9 112.361 3.00 +SRX C14 C8 N2 112.368 3.00 +SRX C14 C8 H8 108.068 1.50 +SRX C9 C8 N2 112.368 3.00 +SRX C9 C8 H8 108.068 1.50 +SRX N2 C8 H8 106.735 1.50 +SRX N3 C9 C10 123.081 1.50 +SRX N3 C9 C8 115.832 1.79 +SRX C10 C9 C8 121.086 1.84 +SRX C13 C10 C9 118.551 1.50 +SRX C13 C10 H10 120.698 1.50 +SRX C9 C10 H10 120.751 1.50 +SRX C12 C11 N3 123.648 1.50 +SRX C12 C11 H11 118.445 1.50 +SRX N3 C11 H11 117.907 1.50 +SRX C11 C12 C13 118.450 1.50 +SRX C11 C12 H12 120.708 1.50 +SRX C13 C12 H12 120.843 1.50 +SRX C12 C13 C10 119.068 1.50 +SRX C12 C13 H13 120.482 1.50 +SRX C10 C13 H13 120.451 1.50 +SRX N4 C14 C18 123.081 1.50 +SRX N4 C14 C8 115.832 1.79 +SRX C18 C14 C8 121.086 1.84 +SRX C16 C15 N4 123.648 1.50 +SRX C16 C15 H15 118.445 1.50 +SRX N4 C15 H15 117.907 1.50 +SRX C17 C16 C15 118.450 1.50 +SRX C17 C16 H16 120.843 1.50 +SRX C15 C16 H16 120.708 1.50 +SRX C16 C17 C18 119.068 1.50 +SRX C16 C17 H17 120.482 1.50 +SRX C18 C17 H17 120.451 1.50 +SRX C17 C18 C14 118.551 1.50 +SRX C17 C18 H18 120.698 1.50 +SRX C14 C18 H18 120.751 1.50 +SRX C29 C19 C24 120.000 1.50 +SRX C29 C19 C20 120.000 1.50 +SRX C24 C19 C20 120.000 1.50 +SRX C19 C20 C28 120.000 1.50 +SRX C19 C20 C21 120.000 1.50 +SRX C28 C20 C21 120.000 1.50 +SRX C20 C21 C22 120.000 1.50 +SRX C20 C21 C27 120.000 1.50 +SRX C22 C21 C27 120.000 1.50 +SRX C23 C22 C21 120.000 1.50 +SRX C23 C22 C26 120.000 1.50 +SRX C21 C22 C26 120.000 1.50 +SRX C24 C23 C25 120.000 1.50 +SRX C24 C23 C22 120.000 1.50 +SRX C25 C23 C22 120.000 1.50 +SRX C30 C24 C19 120.000 1.50 +SRX C30 C24 C23 120.000 1.50 +SRX C19 C24 C23 120.000 1.50 +SRX C23 C25 H125 109.690 1.50 +SRX C23 C25 H225 109.690 1.50 +SRX C23 C25 H325 109.690 1.50 +SRX H125 C25 H225 109.334 1.91 +SRX H125 C25 H325 109.334 1.91 +SRX H225 C25 H325 109.334 1.91 +SRX C22 C26 H126 109.690 1.50 +SRX C22 C26 H226 109.690 1.50 +SRX C22 C26 H326 109.690 1.50 +SRX H126 C26 H226 109.334 1.91 +SRX H126 C26 H326 109.334 1.91 +SRX H226 C26 H326 109.334 1.91 +SRX C21 C27 H127 109.690 1.50 +SRX C21 C27 H227 109.690 1.50 +SRX C21 C27 H327 109.690 1.50 +SRX H127 C27 H227 109.334 1.91 +SRX H127 C27 H327 109.334 1.91 +SRX H227 C27 H327 109.334 1.91 +SRX C20 C28 H128 109.690 1.50 +SRX C20 C28 H228 109.690 1.50 +SRX C20 C28 H328 109.690 1.50 +SRX H128 C28 H228 109.334 1.91 +SRX H128 C28 H328 109.334 1.91 +SRX H228 C28 H328 109.334 1.91 +SRX C19 C29 H129 109.690 1.50 +SRX C19 C29 H229 109.690 1.50 +SRX C19 C29 H329 109.690 1.50 +SRX H129 C29 H229 109.334 1.91 +SRX H129 C29 H329 109.334 1.91 +SRX H229 C29 H329 109.334 1.91 +SRX C24 C30 H130 109.690 1.50 +SRX C24 C30 H230 109.690 1.50 +SRX C24 C30 H330 109.690 1.50 +SRX H130 C30 H230 109.334 1.91 +SRX H130 C30 H330 109.334 1.91 +SRX H230 C30 H330 109.334 1.91 +SRX CL RU N4 85.59 1.99 +SRX CL RU N3 85.6 1.9 +SRX CL RU C19 91.99 4.64 +SRX CL RU C20 111.53 13.89 +SRX CL RU C21 145.67 16.2 +SRX CL RU C22 156.5 9.75 +SRX CL RU C23 127.04 16.25 +SRX CL RU C24 98.4 9.64 +SRX N4 RU N3 78.7 3.86 +SRX N4 RU C19 149.24 16.01 +SRX N4 RU C20 158.11 11.05 +SRX N4 RU C21 127.52 16.02 +SRX N4 RU C22 100.23 8.94 +SRX N4 RU C23 95.61 5.35 +SRX N4 RU C24 115.57 13.8 +SRX N3 RU C19 130.9 16.18 +SRX N3 RU C20 102.4 9.86 +SRX N3 RU C21 94.7 4.16 +SRX N3 RU C22 112.49 13.26 +SRX N3 RU C23 146.21 16.52 +SRX N3 RU C24 159.21 9.34 +SRX C19 RU C20 37.27 0.55 +SRX C19 RU C21 67.63 0.69 +SRX C19 RU C22 80.14 0.8 +SRX C19 RU C23 67.38 0.72 +SRX C19 RU C24 37.35 0.58 +SRX C20 RU C21 37.58 0.55 +SRX C20 RU C22 67.78 0.69 +SRX C20 RU C23 79.69 0.87 +SRX C20 RU C24 67.29 0.75 +SRX C21 RU C22 37.61 0.49 +SRX C21 RU C23 67.68 0.7 +SRX C21 RU C24 79.92 0.87 +SRX C22 RU C23 37.68 0.5 +SRX C22 RU C24 67.77 0.69 +SRX C23 RU C24 37.31 0.58 loop_ _chem_comp_tor.comp_id @@ -447,65 +450,43 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SRX sp2_sp3_57 C2 C1 S N1 30.000 20.0 6 -SRX sp3_sp3_2 H1N1 N1 S O2 -60.000 10.0 3 -SRX const_69 C3 C4 C5 C6 0.000 0.0 1 -SRX const_72 C7 C4 C5 H5 0.000 0.0 1 -SRX sp2_sp2_89 C3 C4 C7 N2 180.000 5.0 2 -SRX sp2_sp2_92 C5 C4 C7 O3 180.000 5.0 2 -SRX const_77 C18 C14 N4 C15 0.000 0.0 1 -SRX const_19 C16 C15 N4 C14 0.000 0.0 1 -SRX const_73 C4 C5 C6 C1 0.000 0.0 1 -SRX const_76 H5 C5 C6 H6 0.000 0.0 1 -SRX sp2_sp3_20 N3 C9 C8 N2 -90.000 20.0 6 -SRX sp2_sp3_13 N4 C14 C8 N2 150.000 20.0 6 -SRX const_15 C13 C10 C9 N3 0.000 0.0 1 -SRX const_18 H10 C10 C9 C8 0.000 0.0 1 -SRX const_11 C9 C10 C13 C12 0.000 0.0 1 -SRX const_14 H10 C10 C13 H13 0.000 0.0 1 -SRX const_sp2_sp2_3 N3 C11 C12 C13 0.000 0.0 1 -SRX const_sp2_sp2_6 H11 C11 C12 H12 0.000 0.0 1 -SRX const_sp2_sp2_7 C11 C12 C13 C10 0.000 0.0 1 -SRX const_10 H12 C12 C13 H13 0.000 0.0 1 -SRX const_33 N4 C14 C18 C17 0.000 0.0 1 -SRX const_36 C8 C14 C18 H18 0.000 0.0 1 -SRX const_21 N4 C15 C16 C17 0.000 0.0 1 -SRX const_24 H15 C15 C16 H16 0.000 0.0 1 -SRX const_25 C15 C16 C17 C18 0.000 0.0 1 -SRX const_28 H16 C16 C17 H17 0.000 0.0 1 -SRX const_29 C16 C17 C18 C14 0.000 0.0 1 -SRX const_32 H17 C17 C18 H18 0.000 0.0 1 -SRX const_81 C24 C19 C20 C21 0.000 0.0 1 -SRX const_84 C29 C19 C20 C28 0.000 0.0 1 -SRX const_37 C20 C19 C24 C23 0.000 0.0 1 -SRX const_40 C29 C19 C24 C30 0.000 0.0 1 -SRX sp2_sp3_7 C24 C19 C29 H129 150.000 20.0 6 -SRX const_53 C19 C20 C21 C22 0.000 0.0 1 -SRX const_56 C28 C20 C21 C27 0.000 0.0 1 -SRX sp2_sp3_37 C19 C20 C28 H128 150.000 20.0 6 -SRX const_49 C20 C21 C22 C23 0.000 0.0 1 -SRX const_52 C27 C21 C22 C26 0.000 0.0 1 -SRX sp2_sp3_49 C20 C21 C27 H127 150.000 20.0 6 -SRX const_93 C2 C1 C6 C5 0.000 0.0 1 -SRX const_96 S C1 C6 H6 0.000 0.0 1 -SRX const_57 C6 C1 C2 C3 0.000 0.0 1 -SRX const_60 S C1 C2 H2 0.000 0.0 1 -SRX const_45 C21 C22 C23 C24 0.000 0.0 1 -SRX const_48 C26 C22 C23 C25 0.000 0.0 1 -SRX sp2_sp3_43 C23 C22 C26 H126 150.000 20.0 6 -SRX const_41 C22 C23 C24 C19 0.000 0.0 1 -SRX const_44 C25 C23 C24 C30 0.000 0.0 1 -SRX sp2_sp3_25 C24 C23 C25 H125 150.000 20.0 6 -SRX sp2_sp3_1 C19 C24 C30 H130 150.000 20.0 6 -SRX const_61 C1 C2 C3 C4 0.000 0.0 1 -SRX const_64 H2 C2 C3 H3 0.000 0.0 1 -SRX sp2_sp2_85 C4 C7 N2 C8 180.000 5.0 2 -SRX sp2_sp2_88 O3 C7 N2 HN2 180.000 5.0 2 -SRX sp2_sp3_32 C7 N2 C8 C14 120.000 20.0 6 -SRX const_65 C2 C3 C4 C5 0.000 0.0 1 -SRX const_68 H3 C3 C4 C7 0.000 0.0 1 -SRX const_79 C10 C9 N3 C11 0.000 0.0 1 -SRX const_sp2_sp2_1 C12 C11 N3 C9 0.000 0.0 1 +SRX sp2_sp3_1 C2 C1 S N1 30.000 20.0 6 +SRX sp3_sp3_1 H1N1 N1 S O2 -60.000 10.0 3 +SRX const_0 C7 C4 C5 C6 180.000 0.0 1 +SRX sp2_sp2_1 C3 C4 C7 N2 180.000 5.0 2 +SRX const_1 C8 C14 N4 C15 180.000 0.0 1 +SRX const_2 C16 C15 N4 C14 0.000 0.0 1 +SRX const_3 C4 C5 C6 C1 0.000 0.0 1 +SRX sp2_sp3_2 N3 C9 C8 N2 -90.000 20.0 6 +SRX sp2_sp3_3 N4 C14 C8 N2 150.000 20.0 6 +SRX const_4 C13 C10 C9 C8 180.000 0.0 1 +SRX const_5 C9 C10 C13 C12 0.000 0.0 1 +SRX const_6 N3 C11 C12 C13 0.000 0.0 1 +SRX const_7 C11 C12 C13 C10 0.000 0.0 1 +SRX const_8 C8 C14 C18 C17 180.000 0.0 1 +SRX const_9 N4 C15 C16 C17 0.000 0.0 1 +SRX const_10 C15 C16 C17 C18 0.000 0.0 1 +SRX const_11 C16 C17 C18 C14 0.000 0.0 1 +SRX const_12 C29 C19 C20 C28 0.000 0.0 1 +SRX const_13 C29 C19 C24 C30 0.000 0.0 1 +SRX sp2_sp3_4 C24 C19 C29 H129 150.000 20.0 6 +SRX const_14 C28 C20 C21 C27 0.000 0.0 1 +SRX sp2_sp3_5 C19 C20 C28 H128 150.000 20.0 6 +SRX const_15 C27 C21 C22 C26 0.000 0.0 1 +SRX sp2_sp3_6 C20 C21 C27 H127 150.000 20.0 6 +SRX const_16 S C1 C6 C5 180.000 0.0 1 +SRX const_17 S C1 C2 C3 180.000 0.0 1 +SRX const_18 C26 C22 C23 C25 0.000 0.0 1 +SRX sp2_sp3_7 C23 C22 C26 H126 150.000 20.0 6 +SRX const_19 C25 C23 C24 C30 0.000 0.0 1 +SRX sp2_sp3_8 C24 C23 C25 H125 150.000 20.0 6 +SRX sp2_sp3_9 C19 C24 C30 H130 150.000 20.0 6 +SRX const_20 C1 C2 C3 C4 0.000 0.0 1 +SRX sp2_sp2_2 O3 C7 N2 C8 0.000 5.0 2 +SRX sp2_sp3_10 C7 N2 C8 C14 120.000 20.0 6 +SRX const_21 C2 C3 C4 C7 180.000 0.0 1 +SRX const_22 C8 C9 N3 C11 180.000 0.0 1 +SRX const_23 C12 C11 N3 C9 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -523,6 +504,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +SRX plan-7 RU 0.060 +SRX plan-7 N4 0.060 +SRX plan-7 C15 0.060 +SRX plan-7 C14 0.060 +SRX plan-8 RU 0.060 +SRX plan-8 N3 0.060 +SRX plan-8 C11 0.060 +SRX plan-8 C9 0.060 SRX plan-1 C1 0.020 SRX plan-1 C2 0.020 SRX plan-1 C3 0.020 @@ -613,14 +602,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SRX acedrg 290 "dictionary generator" -SRX acedrg_database 12 "data source" -SRX rdkit 2019.09.1 "Chemoinformatics tool" -SRX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SRX servalcat 0.4.62 'optimization tool' +SRX acedrg 311 'dictionary generator' +SRX 'acedrg_database' 12 'data source' +SRX rdkit 2019.09.1 'Chemoinformatics tool' +SRX servalcat 0.4.93 'optimization tool' +SRX metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SVA.cif b/s/SVA.cif index 4ac0db3daa..694ebfa5ba 100644 --- a/s/SVA.cif +++ b/s/SVA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SVA SVA "SERINE VANADATE" peptide 18 11 . data_comp_SVA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,25 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SVA V V V V 8.00 74.240 39.116 43.217 -SVA N N N NT3 1 77.117 37.329 41.394 -SVA CA CA C CH1 0 77.053 38.532 40.513 -SVA CB CB C CH2 0 76.219 39.640 41.156 -SVA OG OG O OC -1 74.869 39.214 41.306 -SVA C C C C 0 78.468 39.019 40.175 -SVA O O O O 0 78.704 39.299 38.978 -SVA O1 O1 O O -2 74.436 40.721 43.502 -SVA O2 O2 O O -2 72.822 38.603 42.572 -SVA O3 O3 O O -2 75.342 37.988 43.673 -SVA O4 O4 O O -1 73.311 38.924 44.978 -SVA OXT OXT O OC -1 79.292 39.106 41.116 -SVA H H H H 0 77.597 36.686 40.982 -SVA H2 H2 H H 0 76.291 37.001 41.557 -SVA H3 H3 H H 0 77.519 37.524 42.178 -SVA HA HA H H 0 76.603 38.274 39.672 -SVA HB2 HB2 H H 0 76.246 40.439 40.594 -SVA HB3 HB3 H H 0 76.588 39.861 42.034 -SVA HO4 HO4 H H 0 72.522 39.278 44.929 +SVA V V V V 8.00 74.370 39.216 43.260 +SVA N N N NT3 1 77.030 37.311 41.307 +SVA CA CA C CH1 0 77.020 38.523 40.436 +SVA CB CB C CH2 0 76.261 39.671 41.100 +SVA OG OG O OC -1 74.904 39.303 41.319 +SVA C C C C 0 78.455 38.931 40.076 +SVA O O O O 0 78.686 39.206 38.878 +SVA O1 O1 O O -1 74.649 40.809 43.542 +SVA O2 O2 O O -1 72.901 38.767 42.684 +SVA O3 O3 O O -1 75.446 38.039 43.652 +SVA O4 O4 O O -1 73.524 39.048 45.065 +SVA OXT OXT O OC -1 79.299 38.964 41.004 +SVA H H H H 0 77.466 36.644 40.883 +SVA H2 H2 H H 0 76.190 37.030 41.482 +SVA H3 H3 H H 0 77.456 37.476 42.085 +SVA HA HA H H 0 76.543 38.297 39.600 +SVA HB2 HB2 H H 0 76.293 40.462 40.525 +SVA HB3 HB3 H H 0 76.680 39.890 41.956 +SVA HO4 HO4 H H 0 72.747 39.430 45.057 loop_ _chem_comp_tree.comp_id @@ -100,11 +99,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SVA OG V SING n 2.0 0.04 2.0 0.04 -SVA V O1 SING n 1.64 0.03 1.64 0.03 -SVA V O2 SING n 1.64 0.03 1.64 0.03 -SVA V O3 SING n 1.64 0.03 1.64 0.03 -SVA V O4 SING n 2.0 0.04 2.0 0.04 +SVA OG V SINGLE n 2.0 0.04 2.0 0.04 +SVA V O1 SINGLE n 1.64 0.03 1.64 0.03 +SVA V O2 SINGLE n 1.64 0.03 1.64 0.03 +SVA V O3 SINGLE n 1.64 0.03 1.64 0.03 +SVA V O4 SINGLE n 2.0 0.04 2.0 0.04 SVA N CA SINGLE n 1.489 0.0100 1.489 0.0100 SVA CA CB SINGLE n 1.520 0.0170 1.520 0.0170 SVA CA C SINGLE n 1.532 0.0104 1.532 0.0104 @@ -149,16 +148,16 @@ SVA HB2 CB HB3 108.532 3.00 SVA CA C O 117.199 1.50 SVA CA C OXT 117.189 1.50 SVA O C OXT 125.593 1.50 -SVA OG V O3 90.478 6.018 -SVA OG V O1 90.478 6.018 -SVA OG V O2 90.478 6.018 -SVA OG V O4 165.064 6.072 -SVA O3 V O1 119.941 9.227 -SVA O3 V O2 119.941 9.227 -SVA O3 V O4 90.478 6.018 -SVA O1 V O2 119.941 9.227 -SVA O1 V O4 90.478 6.018 -SVA O2 V O4 90.478 6.018 +SVA OG V O1 90.48 6.02 +SVA OG V O2 90.48 6.02 +SVA OG V O3 90.48 6.02 +SVA OG V O4 165.06 6.07 +SVA O1 V O2 119.94 9.23 +SVA O1 V O3 119.94 9.23 +SVA O1 V O4 90.48 6.02 +SVA O2 V O3 119.94 9.23 +SVA O2 V O4 90.48 6.02 +SVA O3 V O4 90.48 6.02 loop_ _chem_comp_tor.comp_id @@ -199,14 +198,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SVA acedrg 290 "dictionary generator" -SVA acedrg_database 12 "data source" -SVA rdkit 2019.09.1 "Chemoinformatics tool" -SVA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SVA servalcat 0.4.62 'optimization tool' +SVA acedrg 311 'dictionary generator' +SVA 'acedrg_database' 12 'data source' +SVA rdkit 2019.09.1 'Chemoinformatics tool' +SVA servalcat 0.4.93 'optimization tool' +SVA metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SVP.cif b/s/SVP.cif new file mode 100644 index 0000000000..8fa27505de --- /dev/null +++ b/s/SVP.cif @@ -0,0 +1,606 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +SVP SVP . NON-POLYMER 83 37 . + +data_comp_SVP +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +SVP PD PD PD PD 5.00 -2.224 -1.242 -0.437 +SVP C01 C01 C CH1 0 5.935 -0.184 1.086 +SVP C02 C02 C CH2 0 4.610 0.038 1.821 +SVP C03 C03 C CH2 0 3.359 -0.585 1.187 +SVP C04 C04 C CH2 0 2.062 -0.491 2.012 +SVP C05 C05 C CH2 0 1.275 0.819 1.944 +SVP C06 C06 C C 0 -0.088 0.721 2.599 +SVP O07 O07 O O 0 -0.178 0.646 3.835 +SVP N08 N08 N NH1 0 -1.179 0.731 1.809 +SVP C09 C09 C CH2 0 -2.556 0.521 2.275 +SVP C10 C10 C CH2 0 -3.640 0.968 1.320 +SVP P11 P11 P P1 -2 -4.275 -0.267 0.059 +SVP CL CL CL CL -1 -3.076 -3.120 -1.619 +SVP C23 C23 C CT 0 -5.550 -1.443 0.903 +SVP C24 C24 C CH3 0 -6.389 -2.217 -0.139 +SVP C25 C25 C CH3 0 -4.761 -2.482 1.731 +SVP C26 C26 C CH3 0 -6.534 -0.700 1.837 +SVP C27 C27 C CT 0 -4.736 0.685 -1.549 +SVP C28 C28 C CH3 0 -3.655 1.706 -1.979 +SVP C29 C29 C CH3 0 -6.055 1.436 -1.269 +SVP C30 C30 C CH3 0 -4.940 -0.267 -2.751 +SVP C31 C31 C CH1 0 6.360 0.781 -0.065 +SVP N32 N32 N NH1 0 5.838 0.718 -1.413 +SVP C33 C33 C CR5 0 6.773 1.140 -2.292 +SVP O34 O34 O O 0 6.586 1.447 -3.478 +SVP N35 N35 N NH1 0 7.950 1.161 -1.631 +SVP C36 C36 C CH1 0 7.830 0.431 -0.388 +SVP C37 C37 C CH2 0 8.519 0.764 0.936 +SVP S38 S38 S S2 0 7.396 0.048 2.163 +SVP C1 C1 C C2 -1 -1.091 -3.052 0.296 +SVP C2 C2 C C1 0 -0.213 -2.732 -0.601 +SVP C3 C3 C C -1 -0.260 -1.357 -0.905 +SVP C4 C4 C CR6 0 0.576 -0.492 -1.699 +SVP C5 C5 C CR16 0 0.212 0.842 -1.801 +SVP C6 C6 C CR16 0 1.728 -0.919 -2.346 +SVP C8 C8 C CR16 0 0.976 1.725 -2.538 +SVP C9 C9 C CR16 0 2.111 1.291 -3.178 +SVP C11 C11 C CR16 0 2.485 -0.028 -3.084 +SVP H1 H1 H H 0 5.950 -1.123 0.739 +SVP H2 H2 H H 0 4.460 1.004 1.907 +SVP H3 H3 H H 0 4.705 -0.320 2.729 +SVP H4 H4 H H 0 3.536 -1.536 1.012 +SVP H5 H5 H H 0 3.204 -0.163 0.314 +SVP H6 H6 H H 0 2.280 -0.670 2.954 +SVP H7 H7 H H 0 1.471 -1.219 1.719 +SVP H8 H8 H H 0 1.169 1.081 1.005 +SVP H9 H9 H H 0 1.791 1.522 2.392 +SVP H10 H10 H H 0 -1.072 0.877 0.951 +SVP H11 H11 H H 0 -2.674 1.007 3.127 +SVP H12 H12 H H 0 -2.672 -0.439 2.468 +SVP H13 H13 H H 0 -3.307 1.747 0.838 +SVP H14 H14 H H 0 -4.406 1.276 1.845 +SVP H15 H15 H H 0 -7.002 -2.838 0.300 +SVP H16 H16 H H 0 -5.799 -2.719 -0.732 +SVP H17 H17 H H 0 -6.906 -1.585 -0.674 +SVP H18 H18 H H 0 -5.364 -3.154 2.105 +SVP H19 H19 H H 0 -4.296 -2.037 2.462 +SVP H20 H20 H H 0 -4.104 -2.923 1.161 +SVP H21 H21 H H 0 -6.992 0.001 1.335 +SVP H22 H22 H H 0 -6.051 -0.292 2.580 +SVP H23 H23 H H 0 -7.200 -1.319 2.197 +SVP H24 H24 H H 0 -2.797 1.251 -2.062 +SVP H25 H25 H H 0 -3.573 2.417 -1.318 +SVP H26 H26 H H 0 -3.886 2.107 -2.840 +SVP H27 H27 H H 0 -6.352 1.921 -2.064 +SVP H28 H28 H H 0 -5.922 2.069 -0.539 +SVP H29 H29 H H 0 -6.745 0.795 -1.010 +SVP H30 H30 H H 0 -5.156 0.241 -3.558 +SVP H31 H31 H H 0 -5.666 -0.889 -2.574 +SVP H32 H32 H H 0 -4.122 -0.775 -2.907 +SVP H33 H33 H H 0 6.288 1.717 0.250 +SVP H34 H34 H H 0 5.050 0.452 -1.640 +SVP H35 H35 H H 0 8.659 1.557 -1.923 +SVP H36 H36 H H 0 7.925 -0.536 -0.577 +SVP H37 H37 H H 0 8.613 1.742 1.060 +SVP H38 H38 H H 0 9.414 0.343 0.985 +SVP H39 H39 H H 0 -1.478 -3.913 0.240 +SVP H40 H40 H H 0 -1.143 -2.568 1.109 +SVP H41 H41 H H 0 0.388 -3.340 -1.007 +SVP H42 H42 H H 0 -0.562 1.149 -1.363 +SVP H43 H43 H H 0 1.995 -1.820 -2.288 +SVP H44 H44 H H 0 0.716 2.632 -2.602 +SVP H45 H45 H H 0 2.631 1.896 -3.683 +SVP H46 H46 H H 0 3.266 -0.328 -3.523 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +SVP C01 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +SVP C02 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +SVP C03 C(CC[5]HH)(CCHH)(H)2 +SVP C04 C(CCHH)2(H)2 +SVP C05 C(CCHH)(CNO)(H)2 +SVP C06 C(CCHH)(NCH)(O) +SVP O07 O(CCN) +SVP N08 N(CCHH)(CCO)(H) +SVP C09 C(CHHP)(NCH)(H)2 +SVP C10 C(CHHN)(PCC)(H)2 +SVP P11 P(CCHH)(CC3)2 +SVP CL Cl +SVP C23 C(CH3)3(PCC) +SVP C24 C(CCCP)(H)3 +SVP C25 C(CCCP)(H)3 +SVP C26 C(CCCP)(H)3 +SVP C27 C(CH3)3(PCC) +SVP C28 C(CCCP)(H)3 +SVP C29 C(CCCP)(H)3 +SVP C30 C(CCCP)(H)3 +SVP C31 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +SVP N32 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +SVP C33 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +SVP O34 O(C[5]N[5]2) +SVP N35 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +SVP C36 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +SVP C37 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +SVP S38 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +SVP C1 C(CCH)(H)2 +SVP C2 C(CC[6a])(CHH)(H) +SVP C3 C(C[6a]C[6a]2)(CCH) +SVP C4 C[6a](C[6a]C[6a]H)2(CC){1|C<3>,2|H<1>} +SVP C5 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SVP C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +SVP C8 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +SVP C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +SVP C11 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +SVP H1 H(C[5]C[5,5]S[5]C) +SVP H2 H(CC[5]CH) +SVP H3 H(CC[5]CH) +SVP H4 H(CCCH) +SVP H5 H(CCCH) +SVP H6 H(CCCH) +SVP H7 H(CCCH) +SVP H8 H(CCCH) +SVP H9 H(CCCH) +SVP H10 H(NCC) +SVP H11 H(CCHN) +SVP H12 H(CCHN) +SVP H13 H(CCHP) +SVP H14 H(CCHP) +SVP H15 H(CCHH) +SVP H16 H(CCHH) +SVP H17 H(CCHH) +SVP H18 H(CCHH) +SVP H19 H(CCHH) +SVP H20 H(CCHH) +SVP H21 H(CCHH) +SVP H22 H(CCHH) +SVP H23 H(CCHH) +SVP H24 H(CCHH) +SVP H25 H(CCHH) +SVP H26 H(CCHH) +SVP H27 H(CCHH) +SVP H28 H(CCHH) +SVP H29 H(CCHH) +SVP H30 H(CCHH) +SVP H31 H(CCHH) +SVP H32 H(CCHH) +SVP H33 H(C[5,5]C[5,5]C[5]N[5]) +SVP H34 H(N[5]C[5,5]C[5]) +SVP H35 H(N[5]C[5,5]C[5]) +SVP H36 H(C[5,5]C[5,5]C[5]N[5]) +SVP H37 H(C[5]C[5,5]S[5]H) +SVP H38 H(C[5]C[5,5]S[5]H) +SVP H39 H(CCH) +SVP H40 H(CCH) +SVP H41 H(CCC) +SVP H42 H(C[6a]C[6a]2) +SVP H43 H(C[6a]C[6a]2) +SVP H44 H(C[6a]C[6a]2) +SVP H45 H(C[6a]C[6a]2) +SVP H46 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +SVP P11 PD SINGLE n 2.29 0.04 2.29 0.04 +SVP PD CL SINGLE n 2.36 0.03 2.36 0.03 +SVP PD C1 SINGLE n 2.150 0.04 2.150 0.04 +SVP PD C3 SINGLE n 2.01 0.03 2.01 0.03 +SVP N35 C36 SINGLE n 1.447 0.0100 1.447 0.0100 +SVP C33 N35 SINGLE n 1.346 0.0100 1.346 0.0100 +SVP C36 C37 SINGLE n 1.529 0.0100 1.529 0.0100 +SVP C37 S38 SINGLE n 1.787 0.0200 1.787 0.0200 +SVP C33 O34 DOUBLE n 1.240 0.0100 1.240 0.0100 +SVP C31 C36 SINGLE n 1.547 0.0194 1.547 0.0194 +SVP N32 C33 SINGLE n 1.346 0.0100 1.346 0.0100 +SVP C01 S38 SINGLE n 1.818 0.0148 1.818 0.0148 +SVP C31 N32 SINGLE n 1.446 0.0100 1.446 0.0100 +SVP C01 C31 SINGLE n 1.556 0.0200 1.556 0.0200 +SVP C01 C02 SINGLE n 1.519 0.0178 1.519 0.0178 +SVP C02 C03 SINGLE n 1.530 0.0100 1.530 0.0100 +SVP C03 C04 SINGLE n 1.521 0.0200 1.521 0.0200 +SVP C04 C05 SINGLE n 1.517 0.0200 1.517 0.0200 +SVP C05 C06 SINGLE n 1.510 0.0100 1.510 0.0100 +SVP C27 C29 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C27 C28 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C06 N08 SINGLE n 1.338 0.0100 1.338 0.0100 +SVP C06 O07 DOUBLE n 1.234 0.0183 1.234 0.0183 +SVP N08 C09 SINGLE n 1.456 0.0151 1.456 0.0151 +SVP C09 C10 SINGLE n 1.507 0.0124 1.507 0.0124 +SVP C10 P11 SINGLE n 1.833 0.0200 1.833 0.0200 +SVP C27 C30 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP P11 C27 SINGLE n 1.886 0.0168 1.886 0.0168 +SVP P11 C23 SINGLE n 1.886 0.0168 1.886 0.0168 +SVP C23 C25 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C23 C26 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C23 C24 SINGLE n 1.534 0.0112 1.534 0.0112 +SVP C1 C2 SINGLE n 1.300 0.0200 1.300 0.0200 +SVP C2 C3 DOUBLE n 1.428 0.0200 1.428 0.0200 +SVP C3 C4 SINGLE n 1.438 0.0100 1.438 0.0100 +SVP C4 C5 DOUBLE y 1.385 0.0118 1.385 0.0118 +SVP C4 C6 SINGLE y 1.385 0.0118 1.385 0.0118 +SVP C6 C11 DOUBLE y 1.382 0.0111 1.382 0.0111 +SVP C5 C8 SINGLE y 1.382 0.0111 1.382 0.0111 +SVP C8 C9 DOUBLE y 1.376 0.0151 1.376 0.0151 +SVP C9 C11 SINGLE y 1.376 0.0151 1.376 0.0151 +SVP C01 H1 SINGLE n 1.092 0.0100 1.000 0.0100 +SVP C02 H2 SINGLE n 1.092 0.0100 0.980 0.0163 +SVP C02 H3 SINGLE n 1.092 0.0100 0.980 0.0163 +SVP C03 H4 SINGLE n 1.092 0.0100 0.982 0.0163 +SVP C03 H5 SINGLE n 1.092 0.0100 0.982 0.0163 +SVP C04 H6 SINGLE n 1.092 0.0100 0.982 0.0161 +SVP C04 H7 SINGLE n 1.092 0.0100 0.982 0.0161 +SVP C05 H8 SINGLE n 1.092 0.0100 0.981 0.0172 +SVP C05 H9 SINGLE n 1.092 0.0100 0.981 0.0172 +SVP N08 H10 SINGLE n 1.013 0.0120 0.874 0.0200 +SVP C09 H11 SINGLE n 1.092 0.0100 0.988 0.0100 +SVP C09 H12 SINGLE n 1.092 0.0100 0.988 0.0100 +SVP C10 H13 SINGLE n 1.092 0.0100 0.981 0.0171 +SVP C10 H14 SINGLE n 1.092 0.0100 0.981 0.0171 +SVP C24 H15 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C24 H16 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C24 H17 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C25 H18 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C25 H19 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C25 H20 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C26 H21 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C26 H22 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C26 H23 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C28 H24 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C28 H25 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C28 H26 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C29 H27 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C29 H28 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C29 H29 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C30 H30 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C30 H31 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C30 H32 SINGLE n 1.092 0.0100 0.975 0.0146 +SVP C31 H33 SINGLE n 1.092 0.0100 0.987 0.0184 +SVP N32 H34 SINGLE n 1.013 0.0120 0.863 0.0172 +SVP N35 H35 SINGLE n 1.013 0.0120 0.863 0.0172 +SVP C36 H36 SINGLE n 1.092 0.0100 0.987 0.0184 +SVP C37 H37 SINGLE n 1.092 0.0100 0.990 0.0100 +SVP C37 H38 SINGLE n 1.092 0.0100 0.990 0.0100 +SVP C1 H39 SINGLE n 1.085 0.0150 0.948 0.0200 +SVP C1 H40 SINGLE n 1.085 0.0150 0.948 0.0200 +SVP C2 H41 SINGLE n 1.085 0.0150 0.946 0.0200 +SVP C5 H42 SINGLE n 1.085 0.0150 0.942 0.0169 +SVP C6 H43 SINGLE n 1.085 0.0150 0.942 0.0169 +SVP C8 H44 SINGLE n 1.085 0.0150 0.945 0.0183 +SVP C9 H45 SINGLE n 1.085 0.0150 0.944 0.0170 +SVP C11 H46 SINGLE n 1.085 0.0150 0.945 0.0183 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +SVP PD P11 C10 109.47 5.0 +SVP PD P11 C27 109.47 5.0 +SVP PD P11 C23 109.47 5.0 +SVP PD C1 C2 109.47 5.0 +SVP PD C1 H39 109.47 5.0 +SVP PD C1 H40 109.47 5.0 +SVP PD C3 C2 120.0000 5.0 +SVP PD C3 C4 120.0000 5.0 +SVP S38 C01 C31 104.439 3.00 +SVP S38 C01 C02 112.468 3.00 +SVP S38 C01 H1 107.905 1.50 +SVP C31 C01 C02 115.638 3.00 +SVP C31 C01 H1 108.008 1.50 +SVP C02 C01 H1 107.958 1.50 +SVP C01 C02 C03 114.367 3.00 +SVP C01 C02 H2 108.636 1.50 +SVP C01 C02 H3 108.636 1.50 +SVP C03 C02 H2 108.645 1.50 +SVP C03 C02 H3 108.645 1.50 +SVP H2 C02 H3 107.591 1.50 +SVP C02 C03 C04 112.579 3.00 +SVP C02 C03 H4 109.093 1.50 +SVP C02 C03 H5 109.093 1.50 +SVP C04 C03 H4 108.661 1.50 +SVP C04 C03 H5 108.661 1.50 +SVP H4 C03 H5 107.572 1.94 +SVP C03 C04 C05 113.986 3.00 +SVP C03 C04 H6 108.606 1.80 +SVP C03 C04 H7 108.606 1.80 +SVP C05 C04 H6 108.843 1.50 +SVP C05 C04 H7 108.843 1.50 +SVP H6 C04 H7 107.566 1.82 +SVP C04 C05 C06 112.779 1.69 +SVP C04 C05 H8 108.951 1.50 +SVP C04 C05 H9 108.951 1.50 +SVP C06 C05 H8 108.933 1.50 +SVP C06 C05 H9 108.933 1.50 +SVP H8 C05 H9 107.827 1.56 +SVP C05 C06 N08 116.724 2.00 +SVP C05 C06 O07 121.605 1.50 +SVP N08 C06 O07 121.672 1.50 +SVP C06 N08 C09 123.314 3.00 +SVP C06 N08 H10 118.062 3.00 +SVP C09 N08 H10 118.624 3.00 +SVP N08 C09 C10 111.619 3.00 +SVP N08 C09 H11 109.104 1.50 +SVP N08 C09 H12 109.104 1.50 +SVP C10 C09 H11 109.439 1.50 +SVP C10 C09 H12 109.439 1.50 +SVP H11 C09 H12 107.923 1.50 +SVP C09 C10 P11 114.112 3.00 +SVP C09 C10 H13 109.439 1.50 +SVP C09 C10 H14 109.439 1.50 +SVP P11 C10 H13 108.773 2.33 +SVP P11 C10 H14 108.773 2.33 +SVP H13 C10 H14 107.717 1.50 +SVP C10 P11 C27 104.274 3.00 +SVP C10 P11 C23 104.274 3.00 +SVP C27 P11 C23 111.957 3.00 +SVP P11 C23 C25 110.143 3.00 +SVP P11 C23 C26 110.143 3.00 +SVP P11 C23 C24 110.143 3.00 +SVP C25 C23 C26 108.564 1.78 +SVP C25 C23 C24 108.564 1.78 +SVP C26 C23 C24 108.564 1.78 +SVP C23 C24 H15 109.690 2.15 +SVP C23 C24 H16 109.690 2.15 +SVP C23 C24 H17 109.690 2.15 +SVP H15 C24 H16 109.423 1.50 +SVP H15 C24 H17 109.423 1.50 +SVP H16 C24 H17 109.423 1.50 +SVP C23 C25 H18 109.690 2.15 +SVP C23 C25 H19 109.690 2.15 +SVP C23 C25 H20 109.690 2.15 +SVP H18 C25 H19 109.423 1.50 +SVP H18 C25 H20 109.423 1.50 +SVP H19 C25 H20 109.423 1.50 +SVP C23 C26 H21 109.690 2.15 +SVP C23 C26 H22 109.690 2.15 +SVP C23 C26 H23 109.690 2.15 +SVP H21 C26 H22 109.423 1.50 +SVP H21 C26 H23 109.423 1.50 +SVP H22 C26 H23 109.423 1.50 +SVP C29 C27 C28 108.564 1.78 +SVP C29 C27 C30 108.564 1.78 +SVP C29 C27 P11 110.143 3.00 +SVP C28 C27 C30 108.564 1.78 +SVP C28 C27 P11 110.143 3.00 +SVP C30 C27 P11 110.143 3.00 +SVP C27 C28 H24 109.690 2.15 +SVP C27 C28 H25 109.690 2.15 +SVP C27 C28 H26 109.690 2.15 +SVP H24 C28 H25 109.423 1.50 +SVP H24 C28 H26 109.423 1.50 +SVP H25 C28 H26 109.423 1.50 +SVP C27 C29 H27 109.690 2.15 +SVP C27 C29 H28 109.690 2.15 +SVP C27 C29 H29 109.690 2.15 +SVP H27 C29 H28 109.423 1.50 +SVP H27 C29 H29 109.423 1.50 +SVP H28 C29 H29 109.423 1.50 +SVP C27 C30 H30 109.690 2.15 +SVP C27 C30 H31 109.690 2.15 +SVP C27 C30 H32 109.690 2.15 +SVP H30 C30 H31 109.423 1.50 +SVP H30 C30 H32 109.423 1.50 +SVP H31 C30 H32 109.423 1.50 +SVP C36 C31 N32 102.833 1.50 +SVP C36 C31 C01 108.461 1.50 +SVP C36 C31 H33 110.728 1.50 +SVP N32 C31 C01 114.000 3.00 +SVP N32 C31 H33 110.185 1.50 +SVP C01 C31 H33 110.742 1.50 +SVP C33 N32 C31 113.758 1.58 +SVP C33 N32 H34 121.984 3.00 +SVP C31 N32 H34 124.258 3.00 +SVP N35 C33 O34 125.896 1.55 +SVP N35 C33 N32 108.208 1.50 +SVP O34 C33 N32 125.896 1.55 +SVP C36 N35 C33 113.758 1.58 +SVP C36 N35 H35 124.258 3.00 +SVP C33 N35 H35 121.984 3.00 +SVP N35 C36 C37 114.000 3.00 +SVP N35 C36 C31 102.833 1.50 +SVP N35 C36 H36 110.185 1.50 +SVP C37 C36 C31 108.476 3.00 +SVP C37 C36 H36 110.608 1.50 +SVP C31 C36 H36 110.728 1.50 +SVP C36 C37 S38 106.405 3.00 +SVP C36 C37 H37 110.391 1.50 +SVP C36 C37 H38 110.391 1.50 +SVP S38 C37 H37 110.460 1.50 +SVP S38 C37 H38 110.460 1.50 +SVP H37 C37 H38 108.555 1.50 +SVP C37 S38 C01 89.912 3.00 +SVP C2 C1 H39 118.525 3.00 +SVP C2 C1 H40 118.525 3.00 +SVP H39 C1 H40 122.950 3.00 +SVP C1 C2 C3 122.060 3.00 +SVP C1 C2 H41 119.417 3.00 +SVP C3 C2 H41 118.523 3.00 +SVP C2 C3 C4 120.000 3.00 +SVP C3 C4 C5 120.618 2.41 +SVP C3 C4 C6 120.618 2.41 +SVP C5 C4 C6 118.763 1.50 +SVP C4 C5 C8 120.207 1.50 +SVP C4 C5 H42 119.917 1.50 +SVP C8 C5 H42 119.876 1.50 +SVP C4 C6 C11 120.207 1.50 +SVP C4 C6 H43 119.917 1.50 +SVP C11 C6 H43 119.876 1.50 +SVP C5 C8 C9 120.377 1.50 +SVP C5 C8 H44 119.757 1.50 +SVP C9 C8 H44 119.867 1.50 +SVP C8 C9 C11 120.069 1.50 +SVP C8 C9 H45 119.966 1.50 +SVP C11 C9 H45 119.966 1.50 +SVP C6 C11 C9 120.377 1.50 +SVP C6 C11 H46 119.757 1.50 +SVP C9 C11 H46 119.867 1.50 +SVP P11 PD CL 90.0 5.0 +SVP P11 PD C3 180.0 5.0 +SVP CL PD C3 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +SVP sp3_sp3_1 S38 C01 C02 C03 180.000 10.0 3 +SVP sp3_sp3_2 C02 C01 C31 C36 60.000 10.0 3 +SVP sp3_sp3_3 C02 C01 S38 C37 -60.000 10.0 3 +SVP sp3_sp3_4 C25 C23 P11 C10 60.000 10.0 3 +SVP sp3_sp3_5 C29 C27 P11 C10 60.000 10.0 3 +SVP sp3_sp3_6 P11 C23 C24 H15 180.000 10.0 3 +SVP sp3_sp3_7 P11 C23 C25 H18 180.000 10.0 3 +SVP sp3_sp3_8 P11 C23 C26 H21 60.000 10.0 3 +SVP sp3_sp3_9 C29 C27 C28 H24 180.000 10.0 3 +SVP sp3_sp3_10 C28 C27 C29 H27 60.000 10.0 3 +SVP sp3_sp3_11 C29 C27 C30 H30 60.000 10.0 3 +SVP sp3_sp3_12 C01 C02 C03 C04 180.000 10.0 3 +SVP sp2_sp3_1 C33 N32 C31 C36 0.000 20.0 6 +SVP sp3_sp3_13 N32 C31 C36 N35 -60.000 10.0 3 +SVP sp2_sp2_1 O34 C33 N32 C31 180.000 5.0 1 +SVP sp2_sp2_2 O34 C33 N35 C36 180.000 5.0 1 +SVP sp2_sp3_2 C33 N35 C36 C37 120.000 20.0 6 +SVP sp3_sp3_14 N35 C36 C37 S38 -60.000 10.0 3 +SVP sp3_sp3_15 C36 C37 S38 C01 -60.000 10.0 3 +SVP sp2_sp2_3 H39 C1 C2 C3 180.000 5.0 2 +SVP sp2_sp2_4 C1 C2 C3 C4 180.000 5.0 2 +SVP sp3_sp3_16 C02 C03 C04 C05 180.000 10.0 3 +SVP sp2_sp2_5 C2 C3 C4 C5 180.000 5.0 2 +SVP const_0 C3 C4 C5 C8 180.000 0.0 1 +SVP const_1 C3 C4 C6 C11 180.000 0.0 1 +SVP const_2 C4 C5 C8 C9 0.000 0.0 1 +SVP const_3 C9 C11 C6 C4 0.000 0.0 1 +SVP const_4 C5 C8 C9 C11 0.000 0.0 1 +SVP const_5 C6 C11 C9 C8 0.000 0.0 1 +SVP sp3_sp3_17 C03 C04 C05 C06 180.000 10.0 3 +SVP sp2_sp3_3 N08 C06 C05 C04 120.000 20.0 6 +SVP sp2_sp2_6 C05 C06 N08 C09 180.000 5.0 2 +SVP sp2_sp3_4 C06 N08 C09 C10 120.000 20.0 6 +SVP sp3_sp3_18 N08 C09 C10 P11 180.000 10.0 3 +SVP sp3_sp3_19 C09 C10 P11 C27 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +SVP chir_1 C01 S38 C31 C02 positive +SVP chir_2 C31 N32 C01 C36 negative +SVP chir_3 C36 N35 C37 C31 negative +SVP chir_4 C23 P11 C25 C26 both +SVP chir_5 C27 P11 C29 C28 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +SVP plan-9 PD 0.060 +SVP plan-9 C3 0.060 +SVP plan-9 C2 0.060 +SVP plan-9 C4 0.060 +SVP plan-1 C11 0.020 +SVP plan-1 C3 0.020 +SVP plan-1 C4 0.020 +SVP plan-1 C5 0.020 +SVP plan-1 C6 0.020 +SVP plan-1 C8 0.020 +SVP plan-1 C9 0.020 +SVP plan-1 H42 0.020 +SVP plan-1 H43 0.020 +SVP plan-1 H44 0.020 +SVP plan-1 H45 0.020 +SVP plan-1 H46 0.020 +SVP plan-2 C05 0.020 +SVP plan-2 C06 0.020 +SVP plan-2 N08 0.020 +SVP plan-2 O07 0.020 +SVP plan-3 C06 0.020 +SVP plan-3 C09 0.020 +SVP plan-3 H10 0.020 +SVP plan-3 N08 0.020 +SVP plan-4 C31 0.020 +SVP plan-4 C33 0.020 +SVP plan-4 H34 0.020 +SVP plan-4 N32 0.020 +SVP plan-5 C33 0.020 +SVP plan-5 N32 0.020 +SVP plan-5 N35 0.020 +SVP plan-5 O34 0.020 +SVP plan-6 C33 0.020 +SVP plan-6 C36 0.020 +SVP plan-6 H35 0.020 +SVP plan-6 N35 0.020 +SVP plan-7 C1 0.020 +SVP plan-7 C2 0.020 +SVP plan-7 H39 0.020 +SVP plan-7 H40 0.020 +SVP plan-8 C1 0.020 +SVP plan-8 C2 0.020 +SVP plan-8 C3 0.020 +SVP plan-8 H41 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +SVP ring-1 C01 NO +SVP ring-1 C31 NO +SVP ring-1 C36 NO +SVP ring-1 C37 NO +SVP ring-1 S38 NO +SVP ring-2 C31 NO +SVP ring-2 N32 NO +SVP ring-2 C33 NO +SVP ring-2 N35 NO +SVP ring-2 C36 NO +SVP ring-3 C4 YES +SVP ring-3 C5 YES +SVP ring-3 C6 YES +SVP ring-3 C8 YES +SVP ring-3 C9 YES +SVP ring-3 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +SVP acedrg 311 'dictionary generator' +SVP 'acedrg_database' 12 'data source' +SVP rdkit 2019.09.1 'Chemoinformatics tool' +SVP servalcat 0.4.93 'optimization tool' +SVP metalCoord 0.1.63 'metal coordination analysis' diff --git a/s/SXC.cif b/s/SXC.cif index c21c258c54..90bc2eafe2 100644 --- a/s/SXC.cif +++ b/s/SXC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level SXC SXC . NON-POLYMER 58 31 . data_comp_SXC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,65 +20,65 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -SXC PD1 PD1 PD PD 2.00 38.995 -24.441 7.044 -SXC BR1 BR1 BR BR -1 38.644 -26.182 5.385 -SXC S1 S1 S S2 0 39.111 -22.847 5.371 -SXC S2 S2 S S2 0 38.885 -26.009 8.742 -SXC P1 P1 P P 0 32.768 -19.936 10.921 -SXC O1 O1 O O2 0 32.565 -21.344 11.609 -SXC O2 O2 O O 0 32.447 -19.982 9.464 -SXC C1 C1 C CSP -1 39.280 -22.998 8.407 -SXC C2 C2 C CR6 0 38.961 -21.743 7.876 -SXC C3 C3 C CR16 0 38.240 -20.838 8.702 -SXC C4 C4 C CR6 0 37.778 -21.214 9.968 -SXC C5 C5 C CR16 0 38.102 -22.485 10.453 -SXC C6 C6 C CR6 0 38.828 -23.419 9.663 -SXC C7 C7 C CH2 0 39.396 -21.426 6.464 -SXC C9 C9 C CH3 0 38.242 -22.073 4.002 -SXC C10 C10 C CH2 0 39.139 -24.832 10.099 -SXC C12 C12 C CH3 0 37.219 -26.584 9.086 -SXC C13 C13 C CH2 0 36.922 -20.262 10.791 -SXC C14 C14 C CH2 0 35.429 -20.434 10.515 -SXC C15 C15 C CH2 0 34.491 -19.482 11.242 -SXC C16 C16 C CH2 0 31.309 -22.073 11.551 -SXC C17 C17 C CH3 0 31.503 -23.455 11.986 -SXC O3 O3 O O 0 31.800 -18.934 11.742 -SXC C161 C161 C CR6 0 31.829 -17.565 11.598 -SXC C171 C171 C CR6 0 31.876 -14.844 11.405 -SXC C18 C18 C CR16 0 32.140 -15.431 12.624 -SXC C19 C19 C CR16 0 32.113 -16.810 12.723 -SXC C20 C20 C CR16 0 31.554 -16.966 10.379 -SXC C21 C21 C CR16 0 31.585 -15.587 10.280 -SXC N1 N1 N NH0 1 31.905 -13.380 11.300 -SXC O4 O4 O OC -1 32.990 -12.829 11.194 -SXC O5 O5 O O 0 30.842 -12.778 11.325 -SXC H3 H3 H H 0 38.037 -19.931 8.345 -SXC H5 H5 H H 0 37.799 -22.767 11.359 -SXC H17 H17 H H 0 38.929 -20.627 6.140 -SXC H27 H27 H H 0 40.350 -21.202 6.457 -SXC H19 H19 H H 0 38.037 -22.745 3.326 -SXC H29 H29 H H 0 38.804 -21.379 3.611 -SXC H39 H39 H H 0 37.413 -21.676 4.327 -SXC H110 H110 H H 0 40.072 -24.883 10.394 -SXC H210 H210 H H 0 38.599 -25.077 10.881 -SXC H112 H112 H H 0 36.956 -27.240 8.414 -SXC H212 H212 H H 0 36.603 -25.829 9.062 -SXC H312 H312 H H 0 37.194 -26.996 9.970 -SXC H113 H113 H H 0 37.182 -19.338 10.589 -SXC H213 H213 H H 0 37.091 -20.418 11.745 -SXC H114 H114 H H 0 35.178 -21.355 10.746 -SXC H214 H214 H H 0 35.283 -20.336 9.548 -SXC H115 H115 H H 0 34.659 -18.569 10.935 -SXC H215 H215 H H 0 34.671 -19.523 12.203 -SXC H116 H116 H H 0 30.967 -22.062 10.635 -SXC H216 H216 H H 0 30.651 -21.636 12.128 -SXC H117 H117 H H 0 30.652 -23.932 11.944 -SXC H217 H217 H H 0 31.836 -23.464 12.903 -SXC H317 H317 H H 0 32.150 -23.893 11.400 -SXC H24 H24 H H 0 32.338 -14.906 13.381 -SXC H25 H25 H H 0 32.291 -17.229 13.548 -SXC H26 H26 H H 0 31.360 -17.490 9.621 -SXC H271 H271 H H 0 31.407 -15.167 9.456 +SXC PD1 PD1 PD PD 2.00 39.009 -24.664 6.199 +SXC BR1 BR1 BR BR -1 40.064 -26.439 4.862 +SXC S1 S1 S S2 0 37.986 -23.732 4.391 +SXC S2 S2 S S2 0 39.903 -25.423 8.150 +SXC P1 P1 P P 0 32.685 -19.579 11.655 +SXC O1 O1 O O2 0 33.523 -19.766 12.993 +SXC O2 O2 O O 0 31.833 -20.771 11.372 +SXC C1 C1 C CR6 -1 38.155 -23.229 7.284 +SXC C2 C2 C CR6 0 37.361 -22.275 6.664 +SXC C3 C3 C CR16 0 36.749 -21.289 7.424 +SXC C4 C4 C CR6 0 36.918 -21.235 8.805 +SXC C5 C5 C CR16 0 37.718 -22.201 9.411 +SXC C6 C6 C CR6 0 38.336 -23.193 8.659 +SXC C7 C7 C CH2 0 37.160 -22.309 5.165 +SXC C9 C9 C CH3 0 39.202 -22.915 3.353 +SXC C10 C10 C CH2 0 39.203 -24.233 9.334 +SXC C12 C12 C CH3 0 39.062 -26.936 8.630 +SXC C13 C13 C CH2 0 36.242 -20.149 9.622 +SXC C14 C14 C CH2 0 34.828 -20.507 10.110 +SXC C15 C15 C CH2 0 33.850 -19.340 10.284 +SXC C16 C16 C CH2 0 33.148 -20.640 14.099 +SXC C17 C17 C CH3 0 33.791 -21.948 13.964 +SXC O3 O3 O O 0 31.794 -18.230 11.795 +SXC C161 C161 C CR6 0 32.247 -16.976 12.176 +SXC C171 C171 C CR6 0 32.769 -14.367 12.879 +SXC C18 C18 C CR16 0 31.484 -14.733 12.524 +SXC C19 C19 C CR16 0 31.224 -16.045 12.171 +SXC C20 C20 C CR16 0 33.534 -16.605 12.537 +SXC C21 C21 C CR16 0 33.797 -15.293 12.888 +SXC N1 N1 N NH0 1 33.050 -12.960 13.258 +SXC O4 O4 O OC -1 34.192 -12.644 13.567 +SXC O5 O5 O O 0 32.134 -12.148 13.254 +SXC H3 H3 H H 0 36.214 -20.650 6.989 +SXC H5 H5 H H 0 37.850 -22.189 10.342 +SXC H17 H17 H H 0 36.211 -22.356 4.971 +SXC H27 H27 H H 0 37.464 -21.472 4.780 +SXC H19 H19 H H 0 39.717 -23.585 2.868 +SXC H29 H29 H H 0 39.801 -22.385 3.911 +SXC H39 H39 H H 0 38.747 -22.331 2.718 +SXC H110 H110 H H 0 39.931 -23.790 9.797 +SXC H210 H210 H H 0 38.691 -24.682 10.025 +SXC H112 H112 H H 0 39.358 -27.667 8.057 +SXC H212 H212 H H 0 38.099 -26.817 8.535 +SXC H312 H312 H H 0 39.275 -27.145 9.559 +SXC H113 H113 H H 0 36.196 -19.330 9.080 +SXC H213 H213 H H 0 36.799 -19.948 10.404 +SXC H114 H114 H H 0 34.911 -20.977 10.968 +SXC H214 H214 H H 0 34.435 -21.146 9.476 +SXC H115 H115 H H 0 33.345 -19.229 9.454 +SXC H215 H215 H H 0 34.357 -18.517 10.439 +SXC H116 H116 H H 0 32.177 -20.752 14.112 +SXC H216 H216 H H 0 33.419 -20.229 14.945 +SXC H117 H117 H H 0 33.522 -22.521 14.707 +SXC H217 H217 H H 0 34.760 -21.837 13.974 +SXC H317 H317 H H 0 33.519 -22.358 13.121 +SXC H24 H24 H H 0 30.784 -14.104 12.517 +SXC H25 H25 H H 0 30.350 -16.300 11.927 +SXC H26 H26 H H 0 34.233 -17.235 12.539 +SXC H271 H271 H H 0 34.672 -15.045 13.130 loop_ _chem_comp_tree.comp_id @@ -226,25 +225,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -SXC BR1 PD1 SING n 2.43 0.02 2.43 0.02 -SXC PD1 C1 SING n 2.01 0.05 2.01 0.05 -SXC PD1 S2 SING n 2.31 0.04 2.31 0.04 -SXC S1 PD1 SING n 2.31 0.04 2.31 0.04 -SXC S1 C7 SINGLE n 1.810 0.0172 1.810 0.0172 +SXC BR1 PD1 SINGLE n 2.46 0.05 2.46 0.05 +SXC PD1 C1 SINGLE n 2.01 0.05 2.01 0.05 +SXC PD1 S2 SINGLE n 2.31 0.05 2.31 0.05 +SXC S1 PD1 SINGLE n 2.31 0.05 2.31 0.05 +SXC S1 C7 SINGLE n 1.815 0.0138 1.815 0.0138 SXC S2 C12 SINGLE n 1.793 0.0200 1.793 0.0200 -SXC S2 C10 SINGLE n 1.810 0.0172 1.810 0.0172 +SXC S2 C10 SINGLE n 1.815 0.0138 1.815 0.0138 SXC P1 O3 SINGLE n 1.614 0.0119 1.614 0.0119 SXC P1 O1 SINGLE n 1.577 0.0200 1.577 0.0200 SXC O1 C16 SINGLE n 1.454 0.0200 1.454 0.0200 SXC P1 O2 DOUBLE n 1.491 0.0100 1.491 0.0100 -SXC C1 C6 DOUBLE n 1.391 0.0200 1.391 0.0200 -SXC C1 C2 SINGLE n 1.391 0.0200 1.391 0.0200 -SXC C2 C3 DOUBLE n 1.403 0.0200 1.403 0.0200 -SXC C3 C4 SINGLE n 1.386 0.0125 1.386 0.0125 -SXC C4 C5 DOUBLE n 1.386 0.0125 1.386 0.0125 +SXC C1 C6 DOUBLE y 1.385 0.0200 1.385 0.0200 +SXC C1 C2 SINGLE y 1.385 0.0200 1.385 0.0200 +SXC C2 C3 DOUBLE y 1.389 0.0200 1.389 0.0200 +SXC C3 C4 SINGLE y 1.389 0.0179 1.389 0.0179 +SXC C4 C5 DOUBLE y 1.389 0.0179 1.389 0.0179 SXC C4 C13 SINGLE n 1.511 0.0165 1.511 0.0165 SXC C6 C10 SINGLE n 1.507 0.0200 1.507 0.0200 -SXC C5 C6 SINGLE n 1.403 0.0200 1.403 0.0200 +SXC C5 C6 SINGLE y 1.389 0.0200 1.389 0.0200 SXC C2 C7 SINGLE n 1.507 0.0200 1.507 0.0200 SXC S1 C9 SINGLE n 1.793 0.0200 1.793 0.0200 SXC C13 C14 SINGLE n 1.522 0.0200 1.522 0.0200 @@ -261,15 +260,15 @@ SXC C171 C21 SINGLE y 1.379 0.0100 1.379 0.0100 SXC C171 N1 SINGLE n 1.468 0.0122 1.468 0.0122 SXC N1 O4 SINGLE n 1.222 0.0124 1.222 0.0124 SXC N1 O5 DOUBLE n 1.222 0.0124 1.222 0.0124 -SXC C3 H3 SINGLE n 1.085 0.0150 0.994 0.0200 -SXC C5 H5 SINGLE n 1.085 0.0150 0.994 0.0200 -SXC C7 H17 SINGLE n 1.092 0.0100 0.980 0.0200 -SXC C7 H27 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C3 H3 SINGLE n 1.085 0.0150 0.940 0.0200 +SXC C5 H5 SINGLE n 1.085 0.0150 0.940 0.0200 +SXC C7 H17 SINGLE n 1.092 0.0100 0.970 0.0154 +SXC C7 H27 SINGLE n 1.092 0.0100 0.970 0.0154 SXC C9 H19 SINGLE n 1.092 0.0100 0.975 0.0110 SXC C9 H29 SINGLE n 1.092 0.0100 0.975 0.0110 SXC C9 H39 SINGLE n 1.092 0.0100 0.975 0.0110 -SXC C10 H110 SINGLE n 1.092 0.0100 0.980 0.0200 -SXC C10 H210 SINGLE n 1.092 0.0100 0.980 0.0200 +SXC C10 H110 SINGLE n 1.092 0.0100 0.970 0.0154 +SXC C10 H210 SINGLE n 1.092 0.0100 0.970 0.0154 SXC C12 H112 SINGLE n 1.092 0.0100 0.975 0.0110 SXC C12 H212 SINGLE n 1.092 0.0100 0.975 0.0110 SXC C12 H312 SINGLE n 1.092 0.0100 0.975 0.0110 @@ -296,113 +295,119 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -SXC C7 S1 C9 100.361 1.50 -SXC C12 S2 C10 100.361 1.50 -SXC O3 P1 O1 103.894 3.00 -SXC O3 P1 O2 112.101 1.50 -SXC O3 P1 C15 102.551 3.00 -SXC O1 P1 O2 110.822 3.00 -SXC O1 P1 C15 105.303 3.00 -SXC O2 P1 C15 110.433 3.00 -SXC P1 O1 C16 121.760 3.00 -SXC C6 C1 C2 122.901 1.50 -SXC C1 C2 C3 118.962 3.00 -SXC C1 C2 C7 119.010 3.00 -SXC C3 C2 C7 122.029 3.00 -SXC C2 C3 C4 120.464 2.58 -SXC C2 C3 H3 119.335 3.00 -SXC C4 C3 H3 120.202 1.50 -SXC C3 C4 C5 118.248 1.50 -SXC C3 C4 C13 120.876 2.77 -SXC C5 C4 C13 120.876 2.77 -SXC C4 C5 C6 120.464 2.58 -SXC C4 C5 H5 120.202 1.50 -SXC C6 C5 H5 119.335 3.00 -SXC C1 C6 C10 119.010 3.00 -SXC C1 C6 C5 118.962 3.00 -SXC C10 C6 C5 122.029 3.00 -SXC S1 C7 C2 112.564 3.00 -SXC S1 C7 H17 110.184 3.00 -SXC S1 C7 H27 110.184 3.00 -SXC C2 C7 H17 110.624 3.00 -SXC C2 C7 H27 110.624 3.00 -SXC H17 C7 H27 106.943 3.00 -SXC S1 C9 H19 109.456 1.50 -SXC S1 C9 H29 109.456 1.50 -SXC S1 C9 H39 109.456 1.50 -SXC H19 C9 H29 109.569 2.44 -SXC H19 C9 H39 109.569 2.44 -SXC H29 C9 H39 109.569 2.44 -SXC S2 C10 C6 112.564 3.00 -SXC S2 C10 H110 110.184 3.00 -SXC S2 C10 H210 110.184 3.00 -SXC C6 C10 H110 110.624 3.00 -SXC C6 C10 H210 110.624 3.00 -SXC H110 C10 H210 106.943 3.00 -SXC S2 C12 H112 109.456 1.50 -SXC S2 C12 H212 109.456 1.50 -SXC S2 C12 H312 109.456 1.50 -SXC H112 C12 H212 109.569 2.44 -SXC H112 C12 H312 109.569 2.44 -SXC H212 C12 H312 109.569 2.44 -SXC C4 C13 C14 113.704 3.00 -SXC C4 C13 H113 108.827 1.50 -SXC C4 C13 H213 108.827 1.50 -SXC C14 C13 H113 108.780 1.50 -SXC C14 C13 H213 108.780 1.50 -SXC H113 C13 H213 107.579 1.53 -SXC C13 C14 C15 113.251 3.00 -SXC C13 C14 H114 108.800 1.50 -SXC C13 C14 H214 108.800 1.50 -SXC C15 C14 H114 109.074 1.50 -SXC C15 C14 H214 109.074 1.50 -SXC H114 C14 H214 107.693 2.03 -SXC C14 C15 P1 111.429 3.00 -SXC C14 C15 H115 108.411 1.50 -SXC C14 C15 H215 108.411 1.50 -SXC P1 C15 H115 108.573 2.05 -SXC P1 C15 H215 108.573 2.05 -SXC H115 C15 H215 107.607 1.50 -SXC O1 C16 C17 110.531 3.00 -SXC O1 C16 H116 109.466 1.50 -SXC O1 C16 H216 109.466 1.50 -SXC C17 C16 H116 109.562 1.61 -SXC C17 C16 H216 109.562 1.61 -SXC H116 C16 H216 108.207 1.50 -SXC C16 C17 H117 109.469 1.83 -SXC C16 C17 H217 109.469 1.83 -SXC C16 C17 H317 109.469 1.83 -SXC H117 C17 H217 109.425 1.50 -SXC H117 C17 H317 109.425 1.50 -SXC H217 C17 H317 109.425 1.50 -SXC P1 O3 C161 121.776 1.50 -SXC O3 C161 C19 119.268 3.00 -SXC O3 C161 C20 119.268 3.00 -SXC C19 C161 C20 121.463 1.50 -SXC C18 C171 C21 122.200 1.50 -SXC C18 C171 N1 118.900 1.50 -SXC C21 C171 N1 118.900 1.50 -SXC C171 C18 C19 118.936 1.50 -SXC C171 C18 H24 120.910 1.50 -SXC C19 C18 H24 120.154 1.50 -SXC C161 C19 C18 119.232 1.50 -SXC C161 C19 H25 120.610 1.50 -SXC C18 C19 H25 120.158 1.50 -SXC C161 C20 C21 119.232 1.50 -SXC C161 C20 H26 120.610 1.50 -SXC C21 C20 H26 120.158 1.50 -SXC C20 C21 C171 118.936 1.50 -SXC C20 C21 H271 120.154 1.50 -SXC C171 C21 H271 120.910 1.50 -SXC C171 N1 O4 118.248 1.50 -SXC C171 N1 O5 118.248 1.50 -SXC O4 N1 O5 123.504 1.50 -SXC BR1 PD1 S1 90.0 5.0 -SXC BR1 PD1 S2 90.0 5.0 -SXC BR1 PD1 C1 180.0 5.0 -SXC S1 PD1 S2 180.0 5.0 -SXC S1 PD1 C1 90.0 5.0 -SXC S2 PD1 C1 90.0 5.0 +SXC PD1 C1 C6 119.8360 5.0 +SXC PD1 C1 C2 119.8360 5.0 +SXC PD1 S2 C12 109.47 5.0 +SXC PD1 S2 C10 109.47 5.0 +SXC PD1 S1 C7 109.47 5.0 +SXC PD1 S1 C9 109.47 5.0 +SXC C7 S1 C9 100.361 1.50 +SXC C12 S2 C10 100.361 1.50 +SXC O3 P1 O1 103.894 3.00 +SXC O3 P1 O2 112.101 1.50 +SXC O3 P1 C15 102.551 3.00 +SXC O1 P1 O2 110.822 3.00 +SXC O1 P1 C15 105.303 3.00 +SXC O2 P1 C15 110.433 3.00 +SXC P1 O1 C16 121.760 3.00 +SXC C6 C1 C2 120.328 3.00 +SXC C1 C2 C3 120.328 3.00 +SXC C1 C2 C7 118.707 3.00 +SXC C3 C2 C7 120.965 3.00 +SXC C2 C3 C4 120.410 2.58 +SXC C2 C3 H3 119.362 3.00 +SXC C4 C3 H3 120.228 1.50 +SXC C3 C4 C5 118.195 1.50 +SXC C3 C4 C13 120.903 2.77 +SXC C5 C4 C13 120.903 2.77 +SXC C4 C5 C6 120.410 2.58 +SXC C4 C5 H5 120.228 1.50 +SXC C6 C5 H5 119.362 3.00 +SXC C1 C6 C10 118.707 3.00 +SXC C1 C6 C5 120.328 3.00 +SXC C10 C6 C5 120.965 3.00 +SXC S1 C7 C2 112.564 3.00 +SXC S1 C7 H17 110.184 3.00 +SXC S1 C7 H27 110.184 3.00 +SXC C2 C7 H17 110.624 3.00 +SXC C2 C7 H27 110.624 3.00 +SXC H17 C7 H27 106.943 3.00 +SXC S1 C9 H19 109.456 1.50 +SXC S1 C9 H29 109.456 1.50 +SXC S1 C9 H39 109.456 1.50 +SXC H19 C9 H29 109.569 2.44 +SXC H19 C9 H39 109.569 2.44 +SXC H29 C9 H39 109.569 2.44 +SXC S2 C10 C6 112.564 3.00 +SXC S2 C10 H110 110.184 3.00 +SXC S2 C10 H210 110.184 3.00 +SXC C6 C10 H110 110.624 3.00 +SXC C6 C10 H210 110.624 3.00 +SXC H110 C10 H210 106.943 3.00 +SXC S2 C12 H112 109.456 1.50 +SXC S2 C12 H212 109.456 1.50 +SXC S2 C12 H312 109.456 1.50 +SXC H112 C12 H212 109.569 2.44 +SXC H112 C12 H312 109.569 2.44 +SXC H212 C12 H312 109.569 2.44 +SXC C4 C13 C14 113.704 3.00 +SXC C4 C13 H113 108.827 1.50 +SXC C4 C13 H213 108.827 1.50 +SXC C14 C13 H113 108.780 1.50 +SXC C14 C13 H213 108.780 1.50 +SXC H113 C13 H213 107.579 1.53 +SXC C13 C14 C15 113.251 3.00 +SXC C13 C14 H114 108.800 1.50 +SXC C13 C14 H214 108.800 1.50 +SXC C15 C14 H114 109.074 1.50 +SXC C15 C14 H214 109.074 1.50 +SXC H114 C14 H214 107.693 2.03 +SXC C14 C15 P1 111.429 3.00 +SXC C14 C15 H115 108.411 1.50 +SXC C14 C15 H215 108.411 1.50 +SXC P1 C15 H115 108.573 2.05 +SXC P1 C15 H215 108.573 2.05 +SXC H115 C15 H215 107.607 1.50 +SXC O1 C16 C17 110.531 3.00 +SXC O1 C16 H116 109.466 1.50 +SXC O1 C16 H216 109.466 1.50 +SXC C17 C16 H116 109.562 1.61 +SXC C17 C16 H216 109.562 1.61 +SXC H116 C16 H216 108.207 1.50 +SXC C16 C17 H117 109.469 1.83 +SXC C16 C17 H217 109.469 1.83 +SXC C16 C17 H317 109.469 1.83 +SXC H117 C17 H217 109.425 1.50 +SXC H117 C17 H317 109.425 1.50 +SXC H217 C17 H317 109.425 1.50 +SXC P1 O3 C161 121.776 1.50 +SXC O3 C161 C19 119.268 3.00 +SXC O3 C161 C20 119.268 3.00 +SXC C19 C161 C20 121.463 1.50 +SXC C18 C171 C21 122.200 1.50 +SXC C18 C171 N1 118.900 1.50 +SXC C21 C171 N1 118.900 1.50 +SXC C171 C18 C19 118.936 1.50 +SXC C171 C18 H24 120.910 1.50 +SXC C19 C18 H24 120.154 1.50 +SXC C161 C19 C18 119.232 1.50 +SXC C161 C19 H25 120.610 1.50 +SXC C18 C19 H25 120.158 1.50 +SXC C161 C20 C21 119.232 1.50 +SXC C161 C20 H26 120.610 1.50 +SXC C21 C20 H26 120.158 1.50 +SXC C20 C21 C171 118.936 1.50 +SXC C20 C21 H271 120.154 1.50 +SXC C171 C21 H271 120.910 1.50 +SXC C171 N1 O4 118.248 1.50 +SXC C171 N1 O5 118.248 1.50 +SXC O4 N1 O5 123.504 1.50 +SXC S1 PD1 BR1 90.0 5.0 +SXC S1 PD1 S2 180.0 5.0 +SXC S1 PD1 C1 90.0 5.0 +SXC BR1 PD1 S2 90.0 5.0 +SXC BR1 PD1 C1 180.0 5.0 +SXC S2 PD1 C1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -414,45 +419,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -SXC sp2_sp2_21 C4 C5 C6 C1 0.000 5.0 1 -SXC sp2_sp2_24 H5 C5 C6 C10 0.000 5.0 1 -SXC sp2_sp3_8 C1 C6 C10 S2 -90.000 20.0 6 -SXC sp3_sp3_22 C4 C13 C14 C15 180.000 10.0 3 -SXC sp3_sp3_31 C13 C14 C15 P1 180.000 10.0 3 -SXC sp3_sp3_49 O1 C16 C17 H117 180.000 10.0 3 -SXC sp3_sp3_1 C2 C7 S1 C9 180.000 10.0 3 -SXC sp3_sp3_19 H19 C9 S1 C7 180.000 10.0 3 -SXC sp2_sp2_37 C19 C161 O3 P1 180.000 5.0 2 -SXC const_sp2_sp2_1 C20 C161 C19 C18 0.000 0.0 1 -SXC const_sp2_sp2_4 O3 C161 C19 H25 0.000 0.0 1 -SXC const_39 C19 C161 C20 C21 0.000 0.0 1 -SXC const_42 O3 C161 C20 H26 0.000 0.0 1 -SXC const_sp2_sp2_9 C21 C171 C18 C19 0.000 0.0 1 -SXC const_12 N1 C171 C18 H24 0.000 0.0 1 -SXC const_13 C18 C171 C21 C20 0.000 0.0 1 -SXC const_16 N1 C171 C21 H271 0.000 0.0 1 -SXC sp2_sp2_43 C18 C171 N1 O4 180.000 5.0 2 -SXC sp2_sp2_46 C21 C171 N1 O5 180.000 5.0 2 -SXC const_sp2_sp2_5 C171 C18 C19 C161 0.000 0.0 1 -SXC const_sp2_sp2_8 H24 C18 C19 H25 0.000 0.0 1 -SXC const_17 C161 C20 C21 C171 0.000 0.0 1 -SXC const_20 H26 C20 C21 H271 0.000 0.0 1 -SXC sp3_sp3_7 C6 C10 S2 C12 180.000 10.0 3 -SXC sp3_sp3_4 H112 C12 S2 C10 180.000 10.0 3 -SXC sp3_sp3_40 C14 C15 P1 O3 180.000 10.0 3 -SXC sp3_sp3_10 O1 P1 O3 C161 180.000 20.0 3 -SXC sp3_sp3_13 C16 O1 P1 O3 180.000 10.0 3 -SXC sp3_sp3_16 C17 C16 O1 P1 180.000 10.0 3 -SXC other_tor_2 C2 C1 C6 C10 180.000 20.0 1 -SXC other_tor_4 C6 C1 C2 C7 180.000 20.0 1 -SXC sp2_sp3_14 C1 C2 C7 S1 -90.000 20.0 6 -SXC sp2_sp2_33 C1 C2 C3 C4 0.000 5.0 1 -SXC sp2_sp2_36 C7 C2 C3 H3 0.000 5.0 1 -SXC sp2_sp2_29 C2 C3 C4 C5 0.000 5.0 1 -SXC sp2_sp2_32 H3 C3 C4 C13 0.000 5.0 1 -SXC sp2_sp2_25 C3 C4 C5 C6 0.000 5.0 1 -SXC sp2_sp2_28 C13 C4 C5 H5 0.000 5.0 1 -SXC sp2_sp3_2 C3 C4 C13 C14 -90.000 20.0 6 +SXC const_0 C4 C5 C6 C10 180.000 0.0 1 +SXC sp2_sp3_1 C1 C6 C10 S2 -90.000 20.0 6 +SXC sp3_sp3_1 C4 C13 C14 C15 180.000 10.0 3 +SXC sp3_sp3_2 C13 C14 C15 P1 180.000 10.0 3 +SXC sp3_sp3_3 O1 C16 C17 H117 180.000 10.0 3 +SXC sp3_sp3_4 C2 C7 S1 C9 180.000 10.0 3 +SXC sp3_sp3_5 H19 C9 S1 C7 180.000 10.0 3 +SXC sp2_sp2_1 C19 C161 O3 P1 180.000 5.0 2 +SXC const_1 O3 C161 C19 C18 180.000 0.0 1 +SXC const_2 O3 C161 C20 C21 180.000 0.0 1 +SXC const_3 N1 C171 C18 C19 180.000 0.0 1 +SXC const_4 N1 C171 C21 C20 180.000 0.0 1 +SXC sp2_sp2_2 C18 C171 N1 O4 180.000 5.0 2 +SXC const_5 C171 C18 C19 C161 0.000 0.0 1 +SXC const_6 C161 C20 C21 C171 0.000 0.0 1 +SXC sp3_sp3_6 C6 C10 S2 C12 180.000 10.0 3 +SXC sp3_sp3_7 H112 C12 S2 C10 180.000 10.0 3 +SXC sp3_sp3_8 C14 C15 P1 O3 180.000 10.0 3 +SXC sp2_sp3_2 O1 P1 O3 C161 180.000 20.0 3 +SXC sp3_sp3_9 C16 O1 P1 O3 180.000 10.0 3 +SXC sp3_sp3_10 C17 C16 O1 P1 180.000 10.0 3 +SXC const_7 C2 C1 C6 C10 180.000 0.0 1 +SXC const_8 C6 C1 C2 C7 180.000 0.0 1 +SXC sp2_sp3_3 C1 C2 C7 S1 -90.000 20.0 6 +SXC const_9 C7 C2 C3 C4 180.000 0.0 1 +SXC const_10 C2 C3 C4 C13 180.000 0.0 1 +SXC const_11 C13 C4 C5 C6 180.000 0.0 1 +SXC sp2_sp3_4 C3 C4 C13 C14 -90.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -469,42 +463,37 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -SXC plan-1 C161 0.020 -SXC plan-1 C171 0.020 -SXC plan-1 C18 0.020 -SXC plan-1 C19 0.020 -SXC plan-1 C20 0.020 -SXC plan-1 C21 0.020 -SXC plan-1 H24 0.020 -SXC plan-1 H25 0.020 -SXC plan-1 H26 0.020 -SXC plan-1 H271 0.020 -SXC plan-1 N1 0.020 -SXC plan-1 O3 0.020 -SXC plan-2 C1 0.020 -SXC plan-2 C2 0.020 -SXC plan-2 C3 0.020 -SXC plan-2 C7 0.020 -SXC plan-3 C2 0.020 -SXC plan-3 C3 0.020 -SXC plan-3 C4 0.020 -SXC plan-3 H3 0.020 -SXC plan-4 C13 0.020 -SXC plan-4 C3 0.020 -SXC plan-4 C4 0.020 -SXC plan-4 C5 0.020 -SXC plan-5 C4 0.020 -SXC plan-5 C5 0.020 -SXC plan-5 C6 0.020 -SXC plan-5 H5 0.020 -SXC plan-6 C1 0.020 -SXC plan-6 C10 0.020 -SXC plan-6 C5 0.020 -SXC plan-6 C6 0.020 -SXC plan-7 C171 0.020 -SXC plan-7 N1 0.020 -SXC plan-7 O4 0.020 -SXC plan-7 O5 0.020 +SXC plan-4 PD1 0.060 +SXC plan-4 C1 0.060 +SXC plan-4 C6 0.060 +SXC plan-4 C2 0.060 +SXC plan-1 C1 0.020 +SXC plan-1 C10 0.020 +SXC plan-1 C13 0.020 +SXC plan-1 C2 0.020 +SXC plan-1 C3 0.020 +SXC plan-1 C4 0.020 +SXC plan-1 C5 0.020 +SXC plan-1 C6 0.020 +SXC plan-1 C7 0.020 +SXC plan-1 H3 0.020 +SXC plan-1 H5 0.020 +SXC plan-2 C161 0.020 +SXC plan-2 C171 0.020 +SXC plan-2 C18 0.020 +SXC plan-2 C19 0.020 +SXC plan-2 C20 0.020 +SXC plan-2 C21 0.020 +SXC plan-2 H24 0.020 +SXC plan-2 H25 0.020 +SXC plan-2 H26 0.020 +SXC plan-2 H271 0.020 +SXC plan-2 N1 0.020 +SXC plan-2 O3 0.020 +SXC plan-3 C171 0.020 +SXC plan-3 N1 0.020 +SXC plan-3 O4 0.020 +SXC plan-3 O5 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -529,14 +518,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -SXC acedrg 289 "dictionary generator" -SXC acedrg_database 12 "data source" -SXC rdkit 2019.09.1 "Chemoinformatics tool" -SXC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -SXC servalcat 0.4.62 'optimization tool' +SXC acedrg 312 'dictionary generator' +SXC 'acedrg_database' 12 'data source' +SXC rdkit 2019.09.1 'Chemoinformatics tool' +SXC servalcat 0.4.93 'optimization tool' +SXC metalCoord 0.1.68 'metal coordination analysis' diff --git a/t/T2N.cif b/t/T2N.cif index cd60df8dd5..e20ad319f9 100644 --- a/t/T2N.cif +++ b/t/T2N.cif @@ -13,20 +13,21 @@ data_comp_T2N loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T2N O1 O O -2.00 15.434 -4.293 5.463 -T2N O2 O O -2.00 14.392 -5.001 2.627 -T2N S2 S S -2.00 15.020 -1.655 3.259 -T2N S3 S S -2.00 11.556 -3.211 3.488 -T2N FE1 FE FE 0.00 15.502 -5.572 4.060 -T2N FE2 FE FE 0.00 16.334 -2.735 4.851 -T2N FE3 FE FE 0.00 13.607 -3.288 2.385 -T2N FE4 FE FE 0.00 13.029 -1.696 4.468 +T2N O1 O1 O O -2.00 15.434 -4.293 5.463 +T2N O2 O2 O O -2.00 14.392 -5.001 2.627 +T2N S2 S2 S S -2.00 15.020 -1.655 3.259 +T2N S3 S3 S S -2.00 11.556 -3.211 3.488 +T2N FE1 FE1 FE FE 0.00 15.502 -5.572 4.060 +T2N FE2 FE2 FE FE 0.00 16.334 -2.735 4.851 +T2N FE3 FE3 FE FE 0.00 13.607 -3.288 2.385 +T2N FE4 FE4 FE FE 0.00 13.029 -1.696 4.468 loop_ _chem_comp_bond.comp_id @@ -52,11 +53,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -T2N acedrg 302 'dictionary generator' +T2N acedrg 311 'dictionary generator' T2N 'acedrg_database' 12 'data source' T2N rdkit 2019.09.1 'Chemoinformatics tool' -T2N servalcat 0.4.92 'optimization tool' -T2N metalCoord 0.1.51 'metal coordination analysis' +T2N metalCoord 0.1.63 'metal coordination analysis' +T2N servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -65,9 +66,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T2N O1 FE1 O2 109.471 5.0 -T2N O1 FE2 S2 109.471 5.0 -T2N O2 FE3 S2 109.471 5.0 -T2N O2 FE3 S3 109.471 5.0 -T2N S2 FE3 S3 109.471 5.0 -T2N S2 FE4 S3 109.471 5.0 +T2N O1 FE1 O2 109.47 5.0 +T2N O1 FE2 S2 109.47 5.0 +T2N O2 FE3 S2 109.47 5.0 +T2N O2 FE3 S3 109.47 5.0 +T2N S2 FE3 S3 109.47 5.0 +T2N S2 FE4 S3 109.47 5.0 diff --git a/t/T7K.cif b/t/T7K.cif index 56719aceba..9c7789a4e2 100644 --- a/t/T7K.cif +++ b/t/T7K.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level T7K T7K "neutral Yb(III)-caged complex" NON-POLYMER 61 32 . data_comp_T7K - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,68 +20,68 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T7K YB YB YB YB 3.00 3.773 -30.615 55.326 -T7K C4 C4 C CH2 0 4.804 -30.108 57.998 -T7K C2 C2 C CH2 0 6.059 -32.131 54.940 -T7K C3 C3 C CH2 0 5.778 -30.880 57.099 -T7K C1 C1 C CH2 0 5.321 -32.497 53.649 -T7K C7 C7 C CH2 0 4.795 -29.093 53.314 -T7K C6 C6 C CH2 0 4.372 -27.855 55.475 -T7K C8 C8 C CH2 0 4.516 -30.364 52.492 -T7K C12 C12 C CH2 0 4.671 -33.127 56.786 -T7K C16 C16 C CH2 0 2.512 -28.131 53.804 -T7K C13 C13 C C 0 1.157 -29.825 56.913 -T7K C9 C9 C C 0 1.670 -31.625 53.141 -T7K C5 C5 C CH2 0 3.765 -28.069 56.867 -T7K C11 C11 C C 0 3.185 -33.326 56.524 -T7K O3 O3 O O 0 2.693 -34.404 56.920 -T7K N1 N1 N N30 0 4.180 -31.605 53.265 -T7K O2 O2 O OC -1 1.511 -31.293 54.334 -T7K O1 O1 O O 0 0.847 -31.440 52.219 -T7K C01 C01 C CR6 0 2.465 -26.795 53.074 -T7K C02 C02 C CR16 0 2.109 -25.627 53.739 -T7K C03 C03 C CR16 0 2.042 -24.411 53.080 -T7K C04 C04 C CR6 0 2.304 -24.343 51.724 -T7K C05 C05 C CR16 0 2.637 -25.498 51.037 -T7K C06 C06 C CR16 0 2.699 -26.709 51.707 -T7K C10 C10 C CH2 0 2.981 -32.314 52.787 -T7K C14 C14 C CH2 0 2.319 -29.830 57.903 -T7K N2 N2 N N30 0 5.225 -31.910 56.164 -T7K N3 N3 N N30 0 3.624 -29.495 57.308 -T7K N4 N4 N N30 0 3.798 -28.662 54.348 -T7K O01 O01 O OH1 0 2.222 -23.118 51.115 -T7K O4 O4 O OC -1 2.554 -32.418 55.942 -T7K O6 O6 O OC -1 1.325 -30.435 55.837 -T7K O5 O5 O O 0 0.119 -29.216 57.248 -T7K H1 H1 H H 0 5.311 -29.402 58.452 -T7K H2 H2 H H 0 4.496 -30.722 58.698 -T7K H3 H3 H H 0 6.577 -31.320 54.751 -T7K H4 H4 H H 0 6.710 -32.841 55.127 -T7K H5 H5 H H 0 6.436 -31.318 57.681 -T7K H6 H6 H H 0 6.270 -30.210 56.579 -T7K H7 H7 H H 0 5.001 -33.419 53.746 -T7K H8 H8 H H 0 5.977 -32.505 52.919 -T7K H9 H9 H H 0 4.923 -28.353 52.684 -T7K H10 H10 H H 0 5.660 -29.232 53.755 -T7K H11 H11 H H 0 5.331 -28.046 55.549 -T7K H12 H12 H H 0 4.295 -26.903 55.255 -T7K H13 H13 H H 0 5.307 -30.540 51.938 -T7K H14 H14 H H 0 3.783 -30.160 51.873 -T7K H15 H15 H H 0 5.148 -33.914 56.453 -T7K H16 H16 H H 0 4.812 -33.099 57.754 -T7K H17 H17 H H 0 2.141 -28.810 53.187 -T7K H18 H18 H H 0 1.868 -28.077 54.559 -T7K H19 H19 H H 0 2.886 -27.636 56.875 -T7K H20 H20 H H 0 4.321 -27.587 57.516 -T7K H21 H21 H H 0 1.932 -25.658 54.665 -T7K H22 H22 H H 0 1.816 -23.629 53.555 -T7K H23 H23 H H 0 2.817 -25.461 50.113 -T7K H24 H24 H H 0 2.932 -27.488 51.228 -T7K H25 H25 H H 0 3.032 -32.414 51.814 -T7K H26 H26 H H 0 2.952 -33.214 53.168 -T7K H27 H27 H H 0 2.358 -30.721 58.306 -T7K H28 H28 H H 0 2.122 -29.195 58.622 -T7K H29 H29 H H 0 2.395 -23.142 50.273 +T7K YB YB YB YB 3.00 3.207 -30.987 55.620 +T7K C4 C4 C CH2 0 5.115 -30.090 57.813 +T7K C2 C2 C CH2 0 6.159 -32.250 54.735 +T7K C3 C3 C CH2 0 6.003 -30.826 56.792 +T7K C1 C1 C CH2 0 5.260 -32.436 53.511 +T7K C7 C7 C CH2 0 4.111 -28.799 52.915 +T7K C6 C6 C CH2 0 4.271 -27.975 55.259 +T7K C8 C8 C CH2 0 4.917 -30.070 52.699 +T7K C12 C12 C CH2 0 5.114 -33.185 56.764 +T7K C16 C16 C CH2 0 2.038 -28.136 54.100 +T7K C13 C13 C C 0 1.312 -29.807 57.322 +T7K C9 C9 C C 0 1.973 -32.178 53.203 +T7K C5 C5 C CH2 0 3.922 -28.124 56.747 +T7K C11 C11 C C 0 3.783 -33.157 57.509 +T7K O3 O3 O O 0 3.778 -33.604 58.676 +T7K N1 N1 N N30 1 4.298 -31.338 53.195 +T7K O2 O2 O OC -1 2.216 -32.525 54.370 +T7K O1 O1 O O 0 0.843 -32.109 52.676 +T7K C01 C01 C CR6 0 1.797 -26.752 53.507 +T7K C02 C02 C CR16 0 1.827 -25.613 54.303 +T7K C03 C03 C CR16 0 1.593 -24.354 53.776 +T7K C04 C04 C CR6 0 1.291 -24.211 52.434 +T7K C05 C05 C CR16 0 1.232 -25.335 51.626 +T7K C06 C06 C CR16 0 1.468 -26.588 52.167 +T7K C10 C10 C CH2 0 3.172 -31.814 52.373 +T7K C14 C14 C CH2 0 2.639 -29.767 58.103 +T7K N2 N2 N N30 1 5.421 -31.958 56.003 +T7K N3 N3 N N30 1 3.834 -29.525 57.276 +T7K N4 N4 N N30 1 3.425 -28.671 54.237 +T7K O01 O01 O OH1 0 1.062 -22.947 51.958 +T7K O4 O4 O OC -1 2.791 -32.694 56.909 +T7K O6 O6 O OC -1 1.287 -30.368 56.201 +T7K O5 O5 O O 0 0.331 -29.266 57.875 +T7K H1 H1 H H 0 5.647 -29.365 58.206 +T7K H2 H2 H H 0 4.919 -30.715 58.542 +T7K H3 H3 H H 0 6.788 -31.525 54.541 +T7K H4 H4 H H 0 6.697 -33.064 54.847 +T7K H5 H5 H H 0 6.791 -31.161 57.272 +T7K H6 H6 H H 0 6.328 -30.144 56.166 +T7K H7 H7 H H 0 4.756 -33.268 53.648 +T7K H8 H8 H H 0 5.838 -32.580 52.730 +T7K H9 H9 H H 0 3.443 -28.753 52.199 +T7K H10 H10 H H 0 4.712 -28.032 52.791 +T7K H11 H11 H H 0 5.196 -28.288 55.154 +T7K H12 H12 H H 0 4.279 -27.017 55.050 +T7K H13 H13 H H 0 5.786 -29.939 53.130 +T7K H14 H14 H H 0 5.090 -30.160 51.736 +T7K H15 H15 H H 0 5.094 -33.954 56.159 +T7K H16 H16 H H 0 5.830 -33.349 57.410 +T7K H17 H17 H H 0 1.521 -28.788 53.555 +T7K H18 H18 H H 0 1.619 -28.141 54.993 +T7K H19 H19 H H 0 3.068 -27.665 56.899 +T7K H20 H20 H H 0 4.594 -27.629 57.262 +T7K H21 H21 H H 0 2.037 -25.695 55.220 +T7K H22 H22 H H 0 1.635 -23.594 54.331 +T7K H23 H23 H H 0 1.028 -25.248 50.711 +T7K H24 H24 H H 0 1.431 -27.345 51.604 +T7K H25 H25 H H 0 2.903 -31.127 51.731 +T7K H26 H26 H H 0 3.444 -32.598 51.854 +T7K H27 H27 H H 0 2.731 -30.620 58.573 +T7K H28 H28 H H 0 2.577 -29.070 58.787 +T7K H29 H29 H H 0 0.880 -22.925 51.118 loop_ _chem_comp_acedrg.comp_id @@ -160,13 +159,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T7K YB N2 SING n 2.58 0.2 2.58 0.2 -T7K N1 YB SING n 2.58 0.2 2.58 0.2 -T7K YB N3 SING n 2.58 0.2 2.58 0.2 -T7K N4 YB SING n 2.58 0.2 2.58 0.2 -T7K YB O2 SING n 2.53 0.2 2.53 0.2 -T7K YB O4 SING n 2.53 0.2 2.53 0.2 -T7K YB O6 SING n 2.53 0.2 2.53 0.2 +T7K YB N2 SINGLE n 2.35 0.08 2.35 0.08 +T7K N1 YB SINGLE n 2.580 0.04 2.580 0.04 +T7K YB N3 SINGLE n 2.35 0.08 2.35 0.08 +T7K N4 YB SINGLE n 2.35 0.08 2.35 0.08 +T7K YB O2 SINGLE n 2.17 0.07 2.17 0.07 +T7K YB O4 SINGLE n 2.17 0.07 2.17 0.07 +T7K YB O6 SINGLE n 2.17 0.07 2.17 0.07 T7K C4 C3 SINGLE n 1.515 0.0200 1.515 0.0200 T7K C4 N3 SINGLE n 1.473 0.0126 1.473 0.0126 T7K C2 C1 SINGLE n 1.515 0.0200 1.515 0.0200 @@ -237,6 +236,18 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +T7K YB N2 C2 109.47 5.0 +T7K YB N2 C3 109.47 5.0 +T7K YB N2 C12 109.47 5.0 +T7K YB N1 C1 109.47 5.0 +T7K YB N1 C8 109.47 5.0 +T7K YB N1 C10 109.47 5.0 +T7K YB N3 C4 109.47 5.0 +T7K YB N3 C5 109.47 5.0 +T7K YB N3 C14 109.47 5.0 +T7K YB N4 C7 109.47 5.0 +T7K YB N4 C6 109.47 5.0 +T7K YB N4 C16 109.47 5.0 T7K YB O2 C9 109.47 5.0 T7K YB O4 C11 109.47 5.0 T7K YB O6 C13 109.47 5.0 @@ -352,6 +363,21 @@ T7K C7 N4 C6 111.685 3.00 T7K C7 N4 C16 110.852 1.89 T7K C6 N4 C16 110.852 1.89 T7K C04 O01 H29 109.970 3.00 +T7K N2 YB N3 90.0 5.0 +T7K N2 YB N4 90.0 5.0 +T7K N2 YB O2 90.0 5.0 +T7K N2 YB O4 90.0 5.0 +T7K N2 YB O6 180.0 5.0 +T7K N3 YB N4 90.0 5.0 +T7K N3 YB O2 180.0 5.0 +T7K N3 YB O4 90.0 5.0 +T7K N3 YB O6 90.0 5.0 +T7K N4 YB O2 90.0 5.0 +T7K N4 YB O4 180.0 5.0 +T7K N4 YB O6 90.0 5.0 +T7K O2 YB O4 90.0 5.0 +T7K O2 YB O6 90.0 5.0 +T7K O4 YB O6 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -363,39 +389,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T7K sp3_sp3_1 N2 C3 C4 N3 180.000 10.0 3 -T7K sp3_sp3_11 C3 C4 N3 C5 -60.000 10.0 3 -T7K sp2_sp3_20 O2 C9 C10 N1 120.000 20.0 6 -T7K sp3_sp3_91 C6 C5 N3 C4 180.000 10.0 3 -T7K sp3_sp3_98 C9 C10 N1 C1 -60.000 10.0 3 -T7K const_sp2_sp2_1 C06 C01 C02 C03 0.000 0.0 1 -T7K const_sp2_sp2_4 C16 C01 C02 H21 0.000 0.0 1 -T7K const_21 C02 C01 C06 C05 0.000 0.0 1 -T7K const_24 C16 C01 C06 H24 0.000 0.0 1 -T7K const_sp2_sp2_5 C01 C02 C03 C04 0.000 0.0 1 -T7K const_sp2_sp2_8 H21 C02 C03 H22 0.000 0.0 1 -T7K const_sp2_sp2_9 C02 C03 C04 C05 0.000 0.0 1 -T7K const_12 H22 C03 C04 O01 0.000 0.0 1 -T7K sp3_sp3_26 C1 C2 N2 C3 -60.000 10.0 3 -T7K sp3_sp3_16 N1 C1 C2 N2 180.000 10.0 3 -T7K const_13 C03 C04 C05 C06 0.000 0.0 1 -T7K const_16 O01 C04 C05 H23 0.000 0.0 1 -T7K sp2_sp2_25 C03 C04 O01 H29 180.000 5.0 2 -T7K const_17 C04 C05 C06 C01 0.000 0.0 1 -T7K const_20 H23 C05 C06 H24 0.000 0.0 1 -T7K sp3_sp3_104 C13 C14 N3 C4 -60.000 10.0 3 -T7K sp3_sp3_31 C4 C3 N2 C2 180.000 10.0 3 -T7K sp3_sp3_38 C2 C1 N1 C8 -60.000 10.0 3 -T7K sp3_sp3_53 C8 C7 N4 C6 -60.000 10.0 3 -T7K sp3_sp3_43 N4 C7 C8 N1 180.000 10.0 3 -T7K sp3_sp3_58 N3 C5 C6 N4 180.000 10.0 3 -T7K sp3_sp3_67 C5 C6 N4 C7 180.000 10.0 3 -T7K sp3_sp3_73 C7 C8 N1 C1 180.000 10.0 3 -T7K sp2_sp3_2 O3 C11 C12 N2 120.000 20.0 6 -T7K sp3_sp3_80 C11 C12 N2 C2 -60.000 10.0 3 -T7K sp2_sp3_8 C02 C01 C16 N4 -90.000 20.0 6 -T7K sp3_sp3_86 C01 C16 N4 C7 -60.000 10.0 3 -T7K sp2_sp3_14 O6 C13 C14 N3 120.000 20.0 6 +T7K sp3_sp3_1 N2 C3 C4 N3 180.000 10.0 3 +T7K sp3_sp3_2 C3 C4 N3 C5 -60.000 10.0 3 +T7K sp2_sp3_1 O2 C9 C10 N1 120.000 20.0 6 +T7K sp3_sp3_3 C6 C5 N3 C4 180.000 10.0 3 +T7K sp3_sp3_4 C9 C10 N1 C1 -60.000 10.0 3 +T7K const_0 C16 C01 C02 C03 180.000 0.0 1 +T7K const_1 C16 C01 C06 C05 180.000 0.0 1 +T7K const_2 C01 C02 C03 C04 0.000 0.0 1 +T7K const_3 C02 C03 C04 O01 180.000 0.0 1 +T7K sp3_sp3_5 C1 C2 N2 C3 -60.000 10.0 3 +T7K sp3_sp3_6 N1 C1 C2 N2 180.000 10.0 3 +T7K const_4 O01 C04 C05 C06 180.000 0.0 1 +T7K sp2_sp2_1 C03 C04 O01 H29 180.000 5.0 2 +T7K const_5 C04 C05 C06 C01 0.000 0.0 1 +T7K sp3_sp3_7 C13 C14 N3 C4 -60.000 10.0 3 +T7K sp3_sp3_8 C4 C3 N2 C2 180.000 10.0 3 +T7K sp3_sp3_9 C2 C1 N1 C8 -60.000 10.0 3 +T7K sp3_sp3_10 C8 C7 N4 C6 -60.000 10.0 3 +T7K sp3_sp3_11 N4 C7 C8 N1 180.000 10.0 3 +T7K sp3_sp3_12 N3 C5 C6 N4 180.000 10.0 3 +T7K sp3_sp3_13 C5 C6 N4 C7 180.000 10.0 3 +T7K sp3_sp3_14 C7 C8 N1 C1 180.000 10.0 3 +T7K sp2_sp3_2 O3 C11 C12 N2 120.000 20.0 6 +T7K sp3_sp3_15 C11 C12 N2 C2 -60.000 10.0 3 +T7K sp2_sp3_3 C02 C01 C16 N4 -90.000 20.0 6 +T7K sp3_sp3_16 C01 C16 N4 C7 -60.000 10.0 3 +T7K sp2_sp3_4 O6 C13 C14 N3 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -457,14 +477,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -T7K acedrg 290 "dictionary generator" -T7K acedrg_database 12 "data source" -T7K rdkit 2019.09.1 "Chemoinformatics tool" -T7K servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T7K servalcat 0.4.62 'optimization tool' +T7K acedrg 311 'dictionary generator' +T7K 'acedrg_database' 12 'data source' +T7K rdkit 2019.09.1 'Chemoinformatics tool' +T7K servalcat 0.4.93 'optimization tool' +T7K metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T7R.cif b/t/T7R.cif index bba87e9cdc..b38ae0a1fb 100644 --- a/t/T7R.cif +++ b/t/T7R.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level T7R T7R "tungsten cofactor" NON-POLYMER 70 50 . data_comp_T7R - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,77 +20,77 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T7R W1 W1 W W 8.00 139.351 109.944 91.898 -T7R C1 C1 C CH2 0 143.679 109.810 94.860 -T7R C2 C2 C CH1 0 140.301 114.347 91.526 -T7R C3 C3 C CR66 0 142.537 115.441 91.287 -T7R C4 C4 C CH1 0 143.069 108.571 94.203 -T7R C5 C5 C CR6 0 143.889 115.437 90.783 -T7R C6 C6 C CR6 0 141.688 108.790 93.604 -T7R O2 O2 O O -2 139.746 108.987 90.512 -T7R O3 O3 O O -2 137.680 109.875 91.457 -T7R O4 O4 O O2 0 140.205 114.973 93.921 -T7R O5 O5 O O 0 142.684 113.334 97.835 -T7R O6 O6 O OP -1 140.938 114.762 98.971 -T7R C10 C10 C CH1 0 140.703 106.993 95.076 -T7R C14 C14 C CR66 0 140.496 107.017 97.565 -T7R C15 C15 C CR6 0 139.777 107.381 98.762 -T7R C19 C19 C CR6 0 141.340 105.970 99.950 -T7R C24 C24 C CR66 0 141.612 106.163 97.668 -T7R C28 C28 C CH1 0 142.161 106.486 95.283 -T7R C8 C8 C CR6 0 140.633 108.027 93.953 -T7R N12 N12 N NR16 0 140.136 107.516 96.320 -T7R N17 N17 N NR16 0 140.258 106.805 99.933 -T7R N20 N20 N NH2 0 141.724 105.473 101.123 -T7R N23 N23 N NRD6 0 142.015 105.632 98.848 -T7R N25 N25 N NR16 0 142.316 105.802 96.560 -T7R O16 O16 O O 0 138.798 108.120 98.805 -T7R O29 O29 O O2 0 143.102 107.574 95.245 -T7R O31 O31 O O 0 145.556 111.611 96.577 -T7R O32 O32 O OP -1 147.436 110.162 95.714 -T7R O33 O33 O OP -1 146.118 111.595 94.103 -T7R O34 O34 O O2 0 145.069 109.563 95.183 -T7R P30 P30 P P 0 146.093 110.803 95.404 -T7R S7 S7 S S1 -1 141.428 109.963 92.430 -T7R S9 S9 S S1 -1 139.186 108.190 93.126 -T7R C11 C11 C CH2 0 140.714 113.242 95.421 -T7R C41 C41 C CH1 0 139.705 113.696 94.369 -T7R C61 C61 C CR6 0 139.496 112.688 93.251 -T7R C7 C7 C CR6 0 144.012 117.736 91.522 -T7R C9 C9 C CR66 0 142.035 116.608 91.897 -T7R C27 C27 C CH1 0 139.968 115.444 92.582 -T7R C81 C81 C CR6 0 139.807 112.969 91.971 -T7R N1 N1 N NR16 0 141.730 114.314 91.213 -T7R N2 N2 N NR16 0 144.574 116.639 90.931 -T7R N3 N3 N NH2 0 144.752 118.837 91.619 -T7R N4 N4 N NRD6 0 142.763 117.747 91.996 -T7R N5 N5 N NR16 0 140.765 116.647 92.386 -T7R O1 O1 O O 0 144.441 114.485 90.240 -T7R O7 O7 O OP -1 140.409 112.360 98.392 -T7R O8 O8 O O2 0 140.636 114.108 96.578 -T7R P1 P1 P P 0 141.198 113.607 98.017 -T7R S71 S71 S S1 -1 138.823 111.184 93.568 -T7R S91 S91 S S1 -1 139.634 111.775 90.810 -T7R H1 H1 H H 0 143.175 110.024 95.676 -T7R H2 H2 H H 0 143.608 110.574 94.249 -T7R H3 H3 H H 0 139.813 114.591 90.698 -T7R H4 H4 H H 0 143.669 108.286 93.463 -T7R H8 H8 H H 0 140.164 106.207 94.802 -T7R H10 H10 H H 0 142.385 105.844 94.564 -T7R H11 H11 H H 0 139.515 108.124 96.287 -T7R H13 H13 H H 0 139.848 106.990 100.690 -T7R H14 H14 H H 0 142.415 104.933 101.168 -T7R H15 H15 H H 0 141.293 105.682 101.859 -T7R H5 H5 H H 0 142.927 105.168 96.638 -T7R H19 H19 H H 0 141.617 113.271 95.037 -T7R H20 H20 H H 0 140.523 112.315 95.681 -T7R H21 H21 H H 0 138.827 113.830 94.816 -T7R H23 H23 H H 0 139.014 115.694 92.496 -T7R H25 H25 H H 0 142.089 113.575 90.923 -T7R H26 H26 H H 0 145.400 116.689 90.633 -T7R H27 H27 H H 0 144.421 119.560 91.993 -T7R H28 H28 H H 0 145.575 118.851 91.313 -T7R H29 H29 H H 0 140.439 117.427 92.646 +T7R W1 W1 W W 8.00 139.390 109.932 92.020 +T7R C1 C1 C CH2 0 143.937 109.999 94.752 +T7R C2 C2 C CH1 0 140.326 114.302 91.497 +T7R C3 C3 C CR66 0 142.587 115.374 91.432 +T7R C4 C4 C CH1 0 143.192 108.735 94.318 +T7R C5 C5 C CR6 0 143.983 115.339 91.066 +T7R C6 C6 C CR6 0 141.788 108.920 93.762 +T7R O2 O2 O O -1 139.903 108.915 90.719 +T7R O3 O3 O O -1 137.744 109.743 91.522 +T7R O4 O4 O O2 0 139.991 115.067 93.842 +T7R O5 O5 O O 0 142.747 114.054 97.531 +T7R O6 O6 O OP -1 140.817 114.927 98.909 +T7R C10 C10 C CH1 0 140.919 106.992 95.169 +T7R C14 C14 C CR66 0 140.423 106.891 97.624 +T7R C15 C15 C CR6 0 139.505 107.068 98.724 +T7R C19 C19 C CR6 0 141.188 106.024 100.108 +T7R C24 C24 C CR66 0 141.671 106.282 97.865 +T7R C28 C28 C CH1 0 142.409 106.701 95.537 +T7R C8 C8 C CR6 0 140.776 108.093 94.107 +T7R N12 N12 N NR16 0 140.101 107.309 96.341 +T7R N17 N17 N NR16 0 139.958 106.598 99.952 +T7R N20 N20 N NH2 0 141.532 105.611 101.325 +T7R N23 N23 N NRD6 0 142.048 105.862 99.099 +T7R N25 N25 N NR16 0 142.577 106.117 96.863 +T7R O16 O16 O O 0 138.388 107.571 98.641 +T7R O29 O29 O O2 0 143.192 107.908 95.499 +T7R O31 O31 O O 0 145.998 111.572 96.520 +T7R O32 O32 O OP -1 147.751 110.170 95.359 +T7R O33 O33 O OP -1 146.349 111.787 94.016 +T7R O34 O34 O O2 0 145.328 109.682 94.998 +T7R P30 P30 P P 0 146.407 110.872 95.232 +T7R S7 S7 S S1 -1 141.434 110.115 92.635 +T7R S9 S9 S S1 -1 139.287 108.252 93.355 +T7R C11 C11 C CH2 0 140.590 113.390 95.372 +T7R C41 C41 C CH1 0 139.555 113.777 94.317 +T7R C61 C61 C CR6 0 139.400 112.724 93.233 +T7R C7 C7 C CR6 0 144.059 117.666 91.716 +T7R C9 C9 C CR66 0 142.034 116.577 91.912 +T7R C27 C27 C CH1 0 139.901 115.454 92.458 +T7R C81 C81 C CR6 0 139.776 112.952 91.962 +T7R N1 N1 N NR16 0 141.778 114.251 91.315 +T7R N2 N2 N NR16 0 144.664 116.540 91.231 +T7R N3 N3 N NH2 0 144.799 118.764 91.843 +T7R N4 N4 N NRD6 0 142.770 117.706 92.064 +T7R N5 N5 N NR16 0 140.729 116.642 92.296 +T7R O1 O1 O O 0 144.575 114.361 90.621 +T7R O7 O7 O OP -1 140.920 112.475 98.311 +T7R O8 O8 O O2 0 140.432 114.223 96.544 +T7R P1 P1 P P 0 141.276 113.895 97.891 +T7R S71 S71 S S1 -1 138.726 111.230 93.591 +T7R S91 S91 S S1 -1 139.608 111.718 90.841 +T7R H1 H1 H H 0 143.522 110.357 95.567 +T7R H2 H2 H H 0 143.870 110.681 94.050 +T7R H3 H3 H H 0 139.917 114.504 90.617 +T7R H4 H4 H H 0 143.731 108.291 93.610 +T7R H8 H8 H H 0 140.565 106.156 94.772 +T7R H10 H10 H H 0 142.779 106.061 94.879 +T7R H11 H11 H H 0 139.374 107.777 96.242 +T7R H13 H13 H H 0 139.431 106.680 100.652 +T7R H14 H14 H H 0 142.316 105.238 101.459 +T7R H15 H15 H H 0 140.981 105.707 102.002 +T7R H5 H5 H H 0 143.298 105.632 97.027 +T7R H19 H19 H H 0 141.490 113.502 94.997 +T7R H20 H20 H H 0 140.476 112.447 95.614 +T7R H21 H21 H H 0 138.673 113.876 94.765 +T7R H23 H23 H H 0 138.965 115.707 92.260 +T7R H25 H25 H H 0 142.160 113.493 91.123 +T7R H26 H26 H H 0 145.517 116.571 91.018 +T7R H27 H27 H H 0 144.440 119.504 92.152 +T7R H28 H28 H H 0 145.648 118.759 91.620 +T7R H29 H29 H H 0 140.376 117.438 92.449 loop_ _chem_comp_acedrg.comp_id @@ -178,12 +177,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T7R O2 W1 DOUB n 1.73 0.03 1.73 0.03 -T7R O3 W1 DOUB n 1.73 0.03 1.73 0.03 -T7R W1 S91 SING n 2.15 0.03 2.15 0.03 -T7R W1 S7 SING n 2.15 0.03 2.15 0.03 -T7R W1 S71 SING n 2.15 0.03 2.15 0.03 -T7R W1 S9 SING n 2.15 0.03 2.15 0.03 +T7R O2 W1 SINGLE n 1.73 0.03 1.73 0.03 +T7R O3 W1 SINGLE n 1.73 0.03 1.73 0.03 +T7R W1 S91 SINGLE n 2.15 0.03 2.15 0.03 +T7R W1 S7 SINGLE n 2.15 0.03 2.15 0.03 +T7R W1 S71 SINGLE n 2.15 0.03 2.15 0.03 +T7R W1 S9 SINGLE n 2.15 0.03 2.15 0.03 T7R C1 C4 SINGLE n 1.520 0.0171 1.520 0.0171 T7R C1 O34 SINGLE n 1.443 0.0200 1.443 0.0200 T7R C2 C27 SINGLE n 1.539 0.0166 1.539 0.0166 @@ -420,62 +419,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T7R sp3_sp3_37 C4 C1 O34 P30 180.000 10.0 3 -T7R sp3_sp3_28 O34 C1 C4 C6 180.000 10.0 3 -T7R sp3_sp3_2 C8 C10 C28 N25 180.000 10.0 3 -T7R sp2_sp3_16 S9 C8 C10 C28 180.000 20.0 6 -T7R sp2_sp3_43 C14 N12 C10 C28 0.000 20.0 6 -T7R const_17 C24 C14 C15 N17 0.000 0.0 1 -T7R const_20 N12 C14 C15 O16 0.000 0.0 1 -T7R const_sp2_sp2_5 C15 C14 C24 N23 0.000 0.0 1 -T7R const_sp2_sp2_8 N12 C14 C24 N25 0.000 0.0 1 -T7R sp2_sp2_9 C24 C14 N12 C10 0.000 5.0 1 -T7R sp2_sp2_12 C15 C14 N12 H11 0.000 5.0 1 -T7R const_21 C14 C15 N17 C19 0.000 0.0 1 -T7R const_24 O16 C15 N17 H13 0.000 0.0 1 -T7R const_25 N23 C19 N17 C15 0.000 0.0 1 -T7R const_28 N20 C19 N17 H13 0.000 0.0 1 -T7R sp2_sp2_65 N17 C19 N20 H14 180.000 5.0 2 -T7R sp2_sp2_68 N23 C19 N20 H15 180.000 5.0 2 -T7R const_29 N17 C19 N23 C24 0.000 0.0 1 -T7R const_31 C14 C24 N23 C19 0.000 0.0 1 -T7R sp2_sp2_1 C14 C24 N25 C28 0.000 5.0 1 -T7R sp2_sp2_4 N23 C24 N25 H5 0.000 5.0 1 -T7R sp2_sp3_1 C24 N25 C28 C10 0.000 20.0 6 -T7R sp3_sp3_10 C10 C28 O29 C4 60.000 10.0 3 -T7R sp3_sp3_13 C81 C2 C27 O4 60.000 10.0 3 -T7R sp2_sp3_34 S91 C81 C2 C27 180.000 20.0 6 -T7R sp2_sp3_37 C3 N1 C2 C27 0.000 20.0 6 -T7R sp3_sp3_45 C1 O34 P30 O31 60.000 10.0 3 -T7R const_37 C5 C3 C9 N4 0.000 0.0 1 -T7R const_40 N1 C3 C9 N5 0.000 0.0 1 -T7R sp2_sp2_41 C9 C3 N1 C2 0.000 5.0 1 -T7R sp2_sp2_44 C5 C3 N1 H25 0.000 5.0 1 -T7R const_49 C9 C3 C5 N2 0.000 0.0 1 -T7R const_52 N1 C3 C5 O1 0.000 0.0 1 -T7R sp3_sp3_46 O8 C11 C41 O4 180.000 10.0 3 -T7R sp3_sp3_55 C41 C11 O8 P1 180.000 10.0 3 -T7R sp2_sp3_29 S71 C61 C41 C11 -60.000 20.0 6 -T7R sp2_sp2_45 C41 C61 C81 C2 0.000 5.0 1 -T7R sp2_sp2_48 S71 C61 C81 S91 0.000 5.0 1 -T7R const_57 N4 C7 N2 C5 0.000 0.0 1 -T7R const_60 N3 C7 N2 H26 0.000 0.0 1 -T7R sp2_sp2_69 N2 C7 N3 H27 180.000 5.0 2 -T7R sp2_sp2_72 N4 C7 N3 H28 180.000 5.0 2 -T7R const_61 N2 C7 N4 C9 0.000 0.0 1 -T7R const_63 C3 C9 N4 C7 0.000 0.0 1 -T7R sp2_sp2_33 C3 C9 N5 C27 0.000 5.0 1 -T7R sp2_sp2_36 N4 C9 N5 H29 0.000 5.0 1 -T7R sp2_sp3_19 C9 N5 C27 C2 0.000 20.0 6 -T7R sp3_sp3_41 C1 C4 O29 C28 60.000 10.0 3 -T7R sp2_sp3_11 S7 C6 C4 C1 -60.000 20.0 6 -T7R sp3_sp3_60 C11 O8 P1 O5 60.000 10.0 3 -T7R const_53 C3 C5 N2 C7 0.000 0.0 1 -T7R const_56 O1 C5 N2 H26 0.000 0.0 1 -T7R sp2_sp2_13 C4 C6 C8 C10 0.000 5.0 1 -T7R sp2_sp2_16 S7 C6 C8 S9 0.000 5.0 1 -T7R sp3_sp3_26 C11 C41 O4 C27 -60.000 10.0 3 -T7R sp3_sp3_22 C2 C27 O4 C41 -60.000 10.0 3 +T7R sp3_sp3_1 C4 C1 O34 P30 180.000 10.0 3 +T7R sp3_sp3_2 O34 C1 C4 C6 180.000 10.0 3 +T7R sp3_sp3_3 C8 C10 C28 N25 180.000 10.0 3 +T7R sp2_sp3_1 S9 C8 C10 C28 180.000 20.0 6 +T7R sp2_sp3_2 C14 N12 C10 C28 0.000 20.0 6 +T7R const_0 C24 C14 C15 O16 180.000 0.0 1 +T7R const_1 C15 C14 C24 N23 0.000 0.0 1 +T7R sp2_sp2_1 C15 C14 N12 C10 180.000 5.0 1 +T7R const_2 O16 C15 N17 C19 180.000 0.0 1 +T7R const_3 N20 C19 N17 C15 180.000 0.0 1 +T7R sp2_sp2_2 N17 C19 N20 H14 180.000 5.0 2 +T7R const_4 N20 C19 N23 C24 180.000 0.0 1 +T7R const_5 C14 C24 N23 C19 0.000 0.0 1 +T7R sp2_sp2_3 C14 C24 N25 C28 0.000 5.0 1 +T7R sp2_sp3_3 C24 N25 C28 C10 0.000 20.0 6 +T7R sp3_sp3_4 C10 C28 O29 C4 60.000 10.0 3 +T7R sp3_sp3_5 C81 C2 C27 O4 60.000 10.0 3 +T7R sp2_sp3_4 S91 C81 C2 C27 180.000 20.0 6 +T7R sp2_sp3_5 C3 N1 C2 C27 0.000 20.0 6 +T7R sp3_sp3_6 C1 O34 P30 O31 60.000 10.0 3 +T7R const_6 C5 C3 C9 N4 0.000 0.0 1 +T7R sp2_sp2_4 C5 C3 N1 C2 180.000 5.0 1 +T7R const_7 C9 C3 C5 O1 180.000 0.0 1 +T7R sp3_sp3_7 O8 C11 C41 O4 180.000 10.0 3 +T7R sp3_sp3_8 C41 C11 O8 P1 180.000 10.0 3 +T7R sp2_sp3_6 S71 C61 C41 C11 -60.000 20.0 6 +T7R sp2_sp2_5 S71 C61 C81 S91 0.000 5.0 1 +T7R const_8 N3 C7 N2 C5 180.000 0.0 1 +T7R sp2_sp2_6 N2 C7 N3 H27 180.000 5.0 2 +T7R const_9 N3 C7 N4 C9 180.000 0.0 1 +T7R const_10 C3 C9 N4 C7 0.000 0.0 1 +T7R sp2_sp2_7 C3 C9 N5 C27 0.000 5.0 1 +T7R sp2_sp3_7 C9 N5 C27 C2 0.000 20.0 6 +T7R sp3_sp3_9 C1 C4 O29 C28 60.000 10.0 3 +T7R sp2_sp3_8 S7 C6 C4 C1 -60.000 20.0 6 +T7R sp3_sp3_10 C11 O8 P1 O5 60.000 10.0 3 +T7R const_11 O1 C5 N2 C7 180.000 0.0 1 +T7R sp2_sp2_8 S7 C6 C8 S9 0.000 5.0 1 +T7R sp3_sp3_11 C11 C41 O4 C27 -60.000 10.0 3 +T7R sp3_sp3_12 C2 C27 O4 C41 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -489,9 +472,9 @@ T7R chir_1 C2 N1 C81 C27 negative T7R chir_2 C4 O29 C6 C1 negative T7R chir_3 C10 N12 C8 C28 negative T7R chir_4 C28 O29 N25 C10 negative -T7R chir_5 C41 O4 C61 C11 negative -T7R chir_6 C27 O4 N5 C2 negative -T7R chir_7 P30 O34 O32 O33 both +T7R chir_5 P30 O34 O32 O33 both +T7R chir_6 C41 O4 C61 C11 negative +T7R chir_7 C27 O4 N5 C2 negative T7R chir_8 P1 O8 O6 O7 both loop_ @@ -609,14 +592,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -T7R acedrg 290 "dictionary generator" -T7R acedrg_database 12 "data source" -T7R rdkit 2019.09.1 "Chemoinformatics tool" -T7R servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T7R servalcat 0.4.62 'optimization tool' +T7R acedrg 311 'dictionary generator' +T7R 'acedrg_database' 12 'data source' +T7R rdkit 2019.09.1 'Chemoinformatics tool' +T7R servalcat 0.4.93 'optimization tool' +T7R metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T8K.cif b/t/T8K.cif new file mode 100644 index 0000000000..985d15349b --- /dev/null +++ b/t/T8K.cif @@ -0,0 +1,351 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T8K T8K . NON-POLYMER 43 24 . + +data_comp_T8K +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T8K RU RU RU RU 5.00 11.143 -36.140 -12.357 +T8K O1 O1 O O 0 13.860 -34.307 -13.694 +T8K O2 O2 O OC -1 14.593 -36.288 -13.330 +T8K O3 O3 O OC -1 12.542 -35.989 -13.891 +T8K N3 N3 N NR5 0 12.069 -39.006 -12.807 +T8K O4 O4 O O -1 12.687 -35.572 -11.081 +T8K O5 O5 O O -1 10.595 -34.193 -12.627 +T8K N4 N4 N NR5 1 11.269 -38.442 -10.830 +T8K O6 O6 O O -1 9.697 -36.782 -13.707 +T8K O11 O11 O OH1 0 8.416 -37.784 -10.421 +T8K C37 C37 C CH1 0 9.263 -38.123 -9.324 +T8K C36 C36 C CH1 0 8.783 -37.445 -8.019 +T8K O13 O13 O OH1 0 7.514 -38.012 -7.691 +T8K C35 C35 C CH1 0 9.785 -37.582 -6.869 +T8K O15 O15 O OH1 0 9.718 -38.926 -6.386 +T8K C34 C34 C CH1 0 11.193 -37.165 -7.333 +T8K C38 C38 C CH2 0 12.325 -37.402 -6.358 +T8K O17 O17 O OH1 0 12.236 -36.554 -5.219 +T8K O10 O10 O O2 0 11.560 -37.902 -8.520 +T8K C33 C33 C CH1 0 10.697 -37.689 -9.669 +T8K C29 C29 C CR5 -1 11.584 -37.931 -12.070 +T8K C32 C32 C CR15 0 11.586 -39.765 -10.849 +T8K C31 C31 C CR15 0 12.064 -40.106 -12.033 +T8K C30 C30 C CH3 0 12.521 -38.955 -14.199 +T8K N N N NH0 1 13.665 -35.528 -13.638 +T8K H1 H1 H H 0 12.388 -34.999 -10.505 +T8K H2 H2 H H 0 9.730 -34.136 -12.641 +T8K H3 H3 H H 0 8.920 -36.490 -13.460 +T8K H4 H4 H H 0 7.663 -38.154 -10.343 +T8K H5 H5 H H 0 9.236 -39.105 -9.201 +T8K H6 H6 H H 0 8.648 -36.482 -8.194 +T8K H7 H7 H H 0 7.129 -37.562 -7.092 +T8K H8 H8 H H 0 9.502 -36.982 -6.127 +T8K H9 H9 H H 0 9.985 -38.984 -5.590 +T8K H10 H10 H H 0 11.175 -36.191 -7.550 +T8K H11 H11 H H 0 13.186 -37.236 -6.814 +T8K H12 H12 H H 0 12.316 -38.345 -6.061 +T8K H13 H13 H H 0 12.883 -36.713 -4.697 +T8K H14 H14 H H 0 10.698 -36.731 -9.916 +T8K H15 H15 H H 0 11.466 -40.341 -10.107 +T8K H16 H16 H H 0 12.350 -40.967 -12.295 +T8K H17 H17 H H 0 11.892 -38.439 -14.725 +T8K H18 H18 H H 0 12.577 -39.852 -14.561 +T8K H19 H19 H H 0 13.394 -38.538 -14.242 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T8K O1 O(NOO) +T8K O2 O(NOO) +T8K O3 O(NOO) +T8K N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +T8K O4 O(H) +T8K O5 O(H) +T8K N4 N[5](C[6]C[6]O[6]H)(C[5]C[5]H)(C[5]N[5]){1|O<2>,2|H<1>,3|C<4>} +T8K O6 O(H) +T8K O11 O(C[6]C[6]2H)(H) +T8K C37 C[6](C[6]N[5]O[6]H)(C[6]C[6]HO)(OH)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|O<2>} +T8K C36 C[6](C[6]C[6]HO)2(OH)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +T8K O13 O(C[6]C[6]2H)(H) +T8K C35 C[6](C[6]C[6]HO)(C[6]O[6]CH)(OH)(H){1|C<4>,1|H<1>,1|O<2>} +T8K O15 O(C[6]C[6]2H)(H) +T8K C34 C[6](C[6]C[6]HO)(O[6]C[6])(CHHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>} +T8K C38 C(C[6]C[6]O[6]H)(OH)(H)2 +T8K O17 O(CC[6]HH)(H) +T8K O10 O[6](C[6]C[6]N[5]H)(C[6]C[6]CH){1|C<2>,1|C<3>,1|C<4>,2|H<1>,2|O<2>} +T8K C33 C[6](C[6]C[6]HO)(N[5]C[5]2)(O[6]C[6])(H){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>} +T8K C29 C[5](N[5]C[5]C[6])(N[5]C[5]C){1|C<4>,1|O<2>,3|H<1>} +T8K C32 C[5](N[5]C[5]C[6])(C[5]N[5]H)(H){1|H<1>,1|O<2>,2|C<4>} +T8K C31 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +T8K C30 C(N[5]C[5]2)(H)3 +T8K N N(O)3 +T8K H1 H(O) +T8K H2 H(O) +T8K H3 H(O) +T8K H4 H(OC[6]) +T8K H5 H(C[6]C[6]2O) +T8K H6 H(C[6]C[6]2O) +T8K H7 H(OC[6]) +T8K H8 H(C[6]C[6]2O) +T8K H9 H(OC[6]) +T8K H10 H(C[6]C[6]O[6]C) +T8K H11 H(CC[6]HO) +T8K H12 H(CC[6]HO) +T8K H13 H(OC) +T8K H14 H(C[6]C[6]N[5]O[6]) +T8K H15 H(C[5]C[5]N[5]) +T8K H16 H(C[5]C[5]N[5]) +T8K H17 H(CN[5]HH) +T8K H18 H(CN[5]HH) +T8K H19 H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T8K O6 RU SINGLE n 2.08 0.01 2.08 0.01 +T8K O3 RU SINGLE n 2.08 0.01 2.08 0.01 +T8K O5 RU SINGLE n 2.04 0.03 2.04 0.03 +T8K RU C29 SINGLE n 1.84 0.02 1.84 0.02 +T8K RU O4 SINGLE n 2.08 0.01 2.08 0.01 +T8K O1 N DOUBLE n 1.238 0.0200 1.238 0.0200 +T8K N3 C30 SINGLE n 1.463 0.0100 1.463 0.0100 +T8K O3 N SINGLE n 1.238 0.0200 1.238 0.0200 +T8K O2 N SINGLE n 1.238 0.0200 1.238 0.0200 +T8K N3 C31 SINGLE y 1.343 0.0143 1.343 0.0143 +T8K N3 C29 SINGLE y 1.362 0.0200 1.362 0.0200 +T8K C32 C31 DOUBLE y 1.328 0.0178 1.328 0.0178 +T8K N4 C29 DOUBLE y 1.362 0.0200 1.362 0.0200 +T8K N4 C32 SINGLE y 1.366 0.0200 1.366 0.0200 +T8K N4 C33 SINGLE n 1.484 0.0200 1.484 0.0200 +T8K O11 C37 SINGLE n 1.425 0.0136 1.425 0.0136 +T8K C37 C33 SINGLE n 1.530 0.0109 1.530 0.0109 +T8K O10 C33 SINGLE n 1.427 0.0162 1.427 0.0162 +T8K C37 C36 SINGLE n 1.520 0.0185 1.520 0.0185 +T8K C34 O10 SINGLE n 1.435 0.0100 1.435 0.0100 +T8K C36 O13 SINGLE n 1.426 0.0111 1.426 0.0111 +T8K C36 C35 SINGLE n 1.521 0.0100 1.521 0.0100 +T8K C35 C34 SINGLE n 1.527 0.0100 1.527 0.0100 +T8K C34 C38 SINGLE n 1.509 0.0100 1.509 0.0100 +T8K C35 O15 SINGLE n 1.426 0.0100 1.426 0.0100 +T8K C38 O17 SINGLE n 1.422 0.0156 1.422 0.0156 +T8K O4 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +T8K O5 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +T8K O6 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +T8K O11 H4 SINGLE n 0.972 0.0180 0.840 0.0200 +T8K C37 H5 SINGLE n 1.092 0.0100 0.990 0.0166 +T8K C36 H6 SINGLE n 1.092 0.0100 0.987 0.0104 +T8K O13 H7 SINGLE n 0.972 0.0180 0.840 0.0200 +T8K C35 H8 SINGLE n 1.092 0.0100 0.995 0.0100 +T8K O15 H9 SINGLE n 0.972 0.0180 0.840 0.0200 +T8K C34 H10 SINGLE n 1.092 0.0100 0.997 0.0100 +T8K C38 H11 SINGLE n 1.092 0.0100 0.988 0.0153 +T8K C38 H12 SINGLE n 1.092 0.0100 0.988 0.0153 +T8K O17 H13 SINGLE n 0.972 0.0180 0.846 0.0200 +T8K C33 H14 SINGLE n 1.092 0.0100 0.989 0.0172 +T8K C32 H15 SINGLE n 1.085 0.0150 0.947 0.0100 +T8K C31 H16 SINGLE n 1.085 0.0150 0.944 0.0137 +T8K C30 H17 SINGLE n 1.092 0.0100 0.969 0.0154 +T8K C30 H18 SINGLE n 1.092 0.0100 0.969 0.0154 +T8K C30 H19 SINGLE n 1.092 0.0100 0.969 0.0154 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T8K RU O6 H3 109.47 5.0 +T8K RU O3 N 109.47 5.0 +T8K RU O5 H2 109.47 5.0 +T8K RU C29 N3 126.0430 5.0 +T8K RU C29 N4 126.0430 5.0 +T8K RU O4 H1 109.47 5.0 +T8K C30 N3 C31 127.937 1.61 +T8K C30 N3 C29 124.149 3.00 +T8K C31 N3 C29 107.914 3.00 +T8K C29 N4 C32 107.914 3.00 +T8K C29 N4 C33 123.989 3.00 +T8K C32 N4 C33 128.097 3.00 +T8K C37 O11 H4 109.051 3.00 +T8K O11 C37 C33 110.070 2.97 +T8K O11 C37 C36 110.103 3.00 +T8K O11 C37 H5 108.741 1.57 +T8K C33 C37 C36 109.840 2.46 +T8K C33 C37 H5 109.879 1.50 +T8K C36 C37 H5 109.180 1.50 +T8K C37 C36 O13 110.103 3.00 +T8K C37 C36 C35 110.727 2.39 +T8K C37 C36 H6 109.180 1.50 +T8K O13 C36 C35 110.389 3.00 +T8K O13 C36 H6 108.720 1.50 +T8K C35 C36 H6 108.537 1.50 +T8K C36 O13 H7 109.046 3.00 +T8K C36 C35 C34 110.197 3.00 +T8K C36 C35 O15 110.004 3.00 +T8K C36 C35 H8 109.132 1.52 +T8K C34 C35 O15 109.329 3.00 +T8K C34 C35 H8 109.252 1.51 +T8K O15 C35 H8 109.149 2.76 +T8K C35 O15 H9 109.495 3.00 +T8K O10 C34 C35 109.450 2.26 +T8K O10 C34 C38 107.035 2.55 +T8K O10 C34 H10 109.057 1.50 +T8K C35 C34 C38 112.967 2.47 +T8K C35 C34 H10 108.992 1.59 +T8K C38 C34 H10 109.276 1.50 +T8K C34 C38 O17 111.292 3.00 +T8K C34 C38 H11 109.349 1.50 +T8K C34 C38 H12 109.349 1.50 +T8K O17 C38 H11 109.225 1.50 +T8K O17 C38 H12 109.225 1.50 +T8K H11 C38 H12 108.216 1.55 +T8K C38 O17 H13 109.424 3.00 +T8K C33 O10 C34 111.692 1.57 +T8K N4 C33 C37 111.464 2.28 +T8K N4 C33 O10 107.927 3.00 +T8K N4 C33 H14 107.269 1.89 +T8K C37 C33 O10 108.662 1.50 +T8K C37 C33 H14 109.349 1.50 +T8K O10 C33 H14 109.315 1.50 +T8K N3 C29 N4 107.914 3.00 +T8K C31 C32 N4 109.593 3.00 +T8K C31 C32 H15 126.389 1.50 +T8K N4 C32 H15 124.018 3.00 +T8K N3 C31 C32 106.665 1.50 +T8K N3 C31 H16 126.613 2.56 +T8K C32 C31 H16 126.721 1.50 +T8K N3 C30 H17 109.806 3.00 +T8K N3 C30 H18 109.806 3.00 +T8K N3 C30 H19 109.806 3.00 +T8K H17 C30 H18 109.447 1.93 +T8K H17 C30 H19 109.447 1.93 +T8K H18 C30 H19 109.447 1.93 +T8K O1 N O3 120.000 3.00 +T8K O1 N O2 120.000 3.00 +T8K O3 N O2 120.000 3.00 +T8K O6 RU C29 88.44 1.57 +T8K O6 RU O3 89.96 4.12 +T8K O6 RU O4 176.64 1.84 +T8K O6 RU O5 91.55 1.18 +T8K C29 RU O3 88.44 1.57 +T8K C29 RU O4 88.44 1.57 +T8K C29 RU O5 178.85 1.39 +T8K O3 RU O4 89.96 4.12 +T8K O3 RU O5 91.55 1.18 +T8K O4 RU O5 91.55 1.18 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T8K sp3_sp3_1 C37 C36 O13 H7 180.000 10.0 3 +T8K sp3_sp3_2 O15 C35 C36 O13 -60.000 10.0 3 +T8K sp3_sp3_3 C36 C35 O15 H9 180.000 10.0 3 +T8K sp3_sp3_4 C38 C34 C35 O15 180.000 10.0 3 +T8K sp3_sp3_5 O10 C34 C38 O17 180.000 10.0 3 +T8K sp3_sp3_6 C38 C34 O10 C33 -60.000 10.0 3 +T8K sp3_sp3_7 C34 C38 O17 H13 180.000 10.0 3 +T8K sp3_sp3_8 N4 C33 O10 C34 60.000 10.0 3 +T8K const_0 N3 C31 C32 N4 0.000 0.0 1 +T8K const_1 N4 C29 N3 C30 180.000 0.0 1 +T8K const_2 C32 C31 N3 C30 180.000 0.0 1 +T8K sp2_sp3_1 C31 N3 C30 H17 150.000 20.0 6 +T8K sp2_sp3_2 C29 N4 C33 C37 150.000 20.0 6 +T8K const_3 N3 C29 N4 C32 0.000 0.0 1 +T8K const_4 C31 C32 N4 C29 0.000 0.0 1 +T8K sp3_sp3_9 C33 C37 O11 H4 180.000 10.0 3 +T8K sp3_sp3_10 O13 C36 C37 O11 180.000 10.0 3 +T8K sp3_sp3_11 N4 C33 C37 O11 -60.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +T8K chir_1 C37 O11 C33 C36 negative +T8K chir_2 C36 O13 C37 C35 positive +T8K chir_3 C35 O15 C34 C36 negative +T8K chir_4 C34 O10 C35 C38 negative +T8K chir_5 C33 O10 N4 C37 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T8K plan-3 RU 0.060 +T8K plan-3 C29 0.060 +T8K plan-3 N3 0.060 +T8K plan-3 N4 0.060 +T8K plan-1 C29 0.020 +T8K plan-1 C30 0.020 +T8K plan-1 C31 0.020 +T8K plan-1 C32 0.020 +T8K plan-1 C33 0.020 +T8K plan-1 H15 0.020 +T8K plan-1 H16 0.020 +T8K plan-1 N3 0.020 +T8K plan-1 N4 0.020 +T8K plan-2 N 0.020 +T8K plan-2 O1 0.020 +T8K plan-2 O2 0.020 +T8K plan-2 O3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T8K ring-1 C37 NO +T8K ring-1 C36 NO +T8K ring-1 C35 NO +T8K ring-1 C34 NO +T8K ring-1 O10 NO +T8K ring-1 C33 NO +T8K ring-2 N3 NO +T8K ring-2 N4 NO +T8K ring-2 C29 NO +T8K ring-2 C32 NO +T8K ring-2 C31 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T8K acedrg 311 'dictionary generator' +T8K 'acedrg_database' 12 'data source' +T8K rdkit 2019.09.1 'Chemoinformatics tool' +T8K servalcat 0.4.93 'optimization tool' +T8K metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T9L.cif b/t/T9L.cif new file mode 100644 index 0000000000..12b97280e2 --- /dev/null +++ b/t/T9L.cif @@ -0,0 +1,217 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T9L T9L "(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium" NON-POLYMER 23 11 . + +data_comp_T9L +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T9L RU RU RU RU 5.00 -44.317 24.102 1.807 +T9L O3 O3 O O -1 -45.593 25.559 2.432 +T9L O4 O4 O O -1 -44.844 23.094 3.495 +T9L O1 O1 O O -1 -43.051 22.618 1.244 +T9L O2 O2 O O -1 -42.875 24.870 3.012 +T9L C33 C33 C CH3 0 -44.899 25.450 -0.908 +T9L N4 N4 N NR5 0 -45.662 24.232 -0.633 +T9L C29 C29 C CR5 -1 -45.556 23.509 0.517 +T9L C32 C32 C CR15 0 -46.561 23.639 -1.435 +T9L C31 C31 C CR15 0 -47.026 22.549 -0.810 +T9L N3 N3 N NR5 1 -46.419 22.453 0.386 +T9L C30 C30 C CH3 0 -46.633 21.410 1.390 +T9L H1 H1 H H 0 -46.409 25.314 2.278 +T9L H2 H2 H H 0 -45.660 23.292 3.706 +T9L H3 H3 H H 0 -43.508 21.912 1.039 +T9L H4 H4 H H 0 -43.245 25.288 3.675 +T9L H5 H5 H H 0 -44.706 25.915 -0.080 +T9L H6 H6 H H 0 -45.414 26.029 -1.488 +T9L H7 H7 H H 0 -44.066 25.217 -1.346 +T9L H8 H8 H H 0 -46.816 23.945 -2.291 +T9L H9 H9 H H 0 -47.669 21.945 -1.144 +T9L H10 H10 H H 0 -45.793 21.200 1.824 +T9L H11 H11 H H 0 -46.981 20.612 0.962 +T9L H12 H12 H H 0 -47.268 21.722 2.052 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9L O3 O(H) +T9L O4 O(H) +T9L O1 O(H) +T9L O2 O(H) +T9L C33 C(N[5]C[5]2)(H)3 +T9L N4 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +T9L C29 C[5](N[5]C[5]C)2{2|H<1>} +T9L C32 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +T9L C31 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>} +T9L N3 N[5](C[5]C[5]H)(C[5]N[5])(CH3){1|C<4>,1|H<1>} +T9L C30 C(N[5]C[5]2)(H)3 +T9L H1 H(O) +T9L H2 H(O) +T9L H3 H(O) +T9L H4 H(O) +T9L H5 H(CN[5]HH) +T9L H6 H(CN[5]HH) +T9L H7 H(CN[5]HH) +T9L H8 H(C[5]C[5]N[5]) +T9L H9 H(C[5]C[5]N[5]) +T9L H10 H(CN[5]HH) +T9L H11 H(CN[5]HH) +T9L H12 H(CN[5]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T9L C29 RU SINGLE n 1.86 0.03 1.86 0.03 +T9L O3 RU SINGLE n 2.03 0.04 2.03 0.04 +T9L RU O1 SINGLE n 2.03 0.04 2.03 0.04 +T9L RU O4 SINGLE n 2.03 0.04 2.03 0.04 +T9L RU O2 SINGLE n 2.03 0.04 2.03 0.04 +T9L C32 C31 DOUBLE y 1.339 0.0146 1.339 0.0146 +T9L N4 C32 SINGLE y 1.343 0.0143 1.343 0.0143 +T9L C33 N4 SINGLE n 1.463 0.0100 1.463 0.0100 +T9L C31 N3 SINGLE y 1.343 0.0143 1.343 0.0143 +T9L N4 C29 SINGLE y 1.362 0.0200 1.362 0.0200 +T9L C29 N3 DOUBLE y 1.362 0.0200 1.362 0.0200 +T9L N3 C30 SINGLE n 1.463 0.0100 1.463 0.0100 +T9L O3 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +T9L O4 H2 SINGLE n 0.972 0.0180 0.866 0.0200 +T9L O1 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +T9L O2 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +T9L C33 H5 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C33 H6 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C33 H7 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C32 H8 SINGLE n 1.085 0.0150 0.944 0.0137 +T9L C31 H9 SINGLE n 1.085 0.0150 0.944 0.0137 +T9L C30 H10 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C30 H11 SINGLE n 1.092 0.0100 0.969 0.0154 +T9L C30 H12 SINGLE n 1.092 0.0100 0.969 0.0154 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T9L RU C29 N4 125.8290 5.0 +T9L RU C29 N3 125.8290 5.0 +T9L RU O3 H1 109.47 5.0 +T9L RU O1 H3 109.47 5.0 +T9L RU O4 H2 109.47 5.0 +T9L RU O2 H4 109.47 5.0 +T9L N4 C33 H5 109.806 3.00 +T9L N4 C33 H6 109.806 3.00 +T9L N4 C33 H7 109.806 3.00 +T9L H5 C33 H6 109.447 1.93 +T9L H5 C33 H7 109.447 1.93 +T9L H6 C33 H7 109.447 1.93 +T9L C32 N4 C33 127.723 1.61 +T9L C32 N4 C29 108.342 3.00 +T9L C33 N4 C29 123.934 3.00 +T9L N4 C29 N3 108.342 3.00 +T9L C31 C32 N4 107.486 1.50 +T9L C31 C32 H8 126.547 1.50 +T9L N4 C32 H8 125.966 2.56 +T9L C32 C31 N3 107.486 1.50 +T9L C32 C31 H9 126.547 1.50 +T9L N3 C31 H9 125.966 2.56 +T9L C31 N3 C29 108.342 3.00 +T9L C31 N3 C30 127.723 1.61 +T9L C29 N3 C30 123.934 3.00 +T9L N3 C30 H10 109.806 3.00 +T9L N3 C30 H11 109.806 3.00 +T9L N3 C30 H12 109.806 3.00 +T9L H10 C30 H11 109.447 1.93 +T9L H10 C30 H12 109.447 1.93 +T9L H11 C30 H12 109.447 1.93 +T9L O4 RU C29 90.0 5.0 +T9L O4 RU O3 90.0 5.0 +T9L O4 RU O1 90.0 5.0 +T9L O4 RU O2 90.0 5.0 +T9L C29 RU O3 90.0 5.0 +T9L C29 RU O1 90.0 5.0 +T9L C29 RU O2 180.0 5.0 +T9L O3 RU O1 180.0 5.0 +T9L O3 RU O2 90.0 5.0 +T9L O1 RU O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T9L sp2_sp3_1 C32 N4 C33 H5 150.000 20.0 6 +T9L const_0 N3 C29 N4 C33 180.000 0.0 1 +T9L const_1 C31 C32 N4 C33 180.000 0.0 1 +T9L const_2 N4 C29 N3 C30 180.000 0.0 1 +T9L const_3 N3 C31 C32 N4 0.000 0.0 1 +T9L const_4 C32 C31 N3 C30 180.000 0.0 1 +T9L sp2_sp3_2 C31 N3 C30 H10 150.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T9L plan-2 RU 0.060 +T9L plan-2 C29 0.060 +T9L plan-2 N4 0.060 +T9L plan-2 N3 0.060 +T9L plan-1 C29 0.020 +T9L plan-1 C30 0.020 +T9L plan-1 C31 0.020 +T9L plan-1 C32 0.020 +T9L plan-1 C33 0.020 +T9L plan-1 H8 0.020 +T9L plan-1 H9 0.020 +T9L plan-1 N3 0.020 +T9L plan-1 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9L ring-1 N4 NO +T9L ring-1 C29 NO +T9L ring-1 C32 NO +T9L ring-1 C31 NO +T9L ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9L acedrg 311 'dictionary generator' +T9L 'acedrg_database' 12 'data source' +T9L rdkit 2019.09.1 'Chemoinformatics tool' +T9L servalcat 0.4.93 'optimization tool' +T9L metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T9T.cif b/t/T9T.cif index 744ec4719c..364be23bac 100644 --- a/t/T9T.cif +++ b/t/T9T.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level T9T T9T triphenylstannanyl NON-POLYMER 33 18 . data_comp_T9T - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -T9T SN7 SN7 SN SN 3.00 -0.695 -16.958 31.955 -T9T C1 C1 C CSP -1 -1.776 -17.287 30.137 -T9T C2 C2 C CR16 0 -2.101 -18.601 29.771 -T9T C3 C3 C CR16 0 -2.158 -16.211 29.322 -T9T C4 C4 C CR16 0 -2.808 -18.835 28.589 -T9T C5 C5 C CR16 0 -2.866 -16.454 28.142 -T9T C6 C6 C CR16 0 -3.189 -17.764 27.778 -T9T C8 C8 C CSP -1 -2.012 -16.770 33.631 -T9T C9 C9 C CR16 0 -3.837 -17.749 34.885 -T9T C10 C10 C CR16 0 -3.634 -16.823 35.897 -T9T C11 C11 C CR16 0 -3.029 -17.730 33.745 -T9T C12 C12 C CR16 0 -2.632 -15.871 35.791 -T9T C13 C13 C CR16 0 -1.813 -15.837 34.659 -T9T C14 C14 C CSP -1 0.780 -18.474 32.279 -T9T C15 C15 C CR16 0 2.211 -20.279 31.537 -T9T C16 C16 C CR16 0 1.383 -19.194 31.237 -T9T C17 C17 C CR16 0 2.436 -20.640 32.868 -T9T C18 C18 C CR16 0 1.841 -19.928 33.899 -T9T C19 C19 C CR16 0 1.010 -18.841 33.613 -T9T H2 H2 H H 0 -1.846 -19.326 30.316 -T9T H3 H3 H H 0 -1.942 -15.327 29.565 -T9T H4 H4 H H 0 -3.031 -19.723 28.336 -T9T H5 H5 H H 0 -3.127 -15.730 27.586 -T9T H6 H6 H H 0 -3.671 -17.926 26.973 -T9T H9 H9 H H 0 -4.526 -18.396 34.967 -T9T H10 H10 H H 0 -4.188 -16.841 36.671 -T9T H11 H11 H H 0 -3.170 -18.361 33.059 -T9T H12 H12 H H 0 -2.502 -15.243 36.490 -T9T H13 H13 H H 0 -1.133 -15.188 34.591 -T9T H15 H15 H H 0 2.622 -20.771 30.837 -T9T H16 H16 H H 0 1.233 -18.953 30.339 -T9T H17 H17 H H 0 3.001 -21.379 33.068 -T9T H18 H18 H H 0 2.000 -20.181 34.800 -T9T H19 H19 H H 0 0.609 -18.361 34.317 +T9T SN7 SN7 SN SN 3.00 -0.698 -16.988 31.990 +T9T C1 C1 C CR6 -1 -1.757 -17.319 30.160 +T9T C2 C2 C CR16 0 -2.057 -18.613 29.757 +T9T C3 C3 C CR16 0 -2.150 -16.251 29.367 +T9T C4 C4 C CR16 0 -2.736 -18.832 28.585 +T9T C5 C5 C CR16 0 -2.830 -16.473 28.195 +T9T C6 C6 C CR16 0 -3.121 -17.762 27.807 +T9T C8 C8 C CR6 -1 -2.039 -16.832 33.651 +T9T C9 C9 C CR16 0 -3.904 -17.684 34.885 +T9T C10 C10 C CR16 0 -3.684 -16.736 35.859 +T9T C11 C11 C CR16 0 -3.086 -17.732 33.784 +T9T C12 C12 C CR16 0 -2.649 -15.834 35.739 +T9T C13 C13 C CR16 0 -1.830 -15.880 34.639 +T9T C14 C14 C CR6 -1 0.738 -18.534 32.344 +T9T C15 C15 C CR16 0 2.193 -20.248 31.525 +T9T C16 C16 C CR16 0 1.316 -19.221 31.285 +T9T C17 C17 C CR16 0 2.503 -20.595 32.822 +T9T C18 C18 C CR16 0 1.939 -19.920 33.882 +T9T C19 C19 C CR16 0 1.061 -18.893 33.645 +T9T H2 H2 H H 0 -1.797 -19.352 30.283 +T9T H3 H3 H H 0 -1.956 -15.365 29.624 +T9T H4 H4 H H 0 -2.941 -19.711 28.309 +T9T H5 H5 H H 0 -3.098 -15.747 27.654 +T9T H6 H6 H H 0 -3.589 -17.914 27.001 +T9T H9 H9 H H 0 -4.616 -18.297 34.978 +T9T H10 H10 H H 0 -4.247 -16.703 36.616 +T9T H11 H11 H H 0 -3.244 -18.386 33.123 +T9T H12 H12 H H 0 -2.508 -15.188 36.413 +T9T H13 H13 H H 0 -1.123 -15.259 34.566 +T9T H15 H15 H H 0 2.586 -20.718 30.806 +T9T H16 H16 H H 0 1.109 -18.991 30.394 +T9T H17 H17 H H 0 3.108 -21.301 32.985 +T9T H18 H18 H H 0 2.158 -20.166 34.766 +T9T H19 H19 H H 0 0.679 -18.437 34.377 loop_ _chem_comp_tree.comp_id @@ -104,39 +103,39 @@ loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -T9T C1 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -T9T C2 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -T9T C3 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -T9T C4 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -T9T C5 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -T9T C6 C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} -T9T C8 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -T9T C9 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -T9T C10 C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} -T9T C11 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -T9T C12 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -T9T C13 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -T9T C14 C[6](C[6]C[6]H)2{1|C<3>,2|H<1>} -T9T C15 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -T9T C16 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -T9T C17 C[6](C[6]C[6]H)2(H){1|C<2>,2|H<1>} -T9T C18 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -T9T C19 C[6](C[6]C[6]H)(C[6]C[6])(H){1|C<3>,2|H<1>} -T9T H2 H(C[6]C[6]2) -T9T H3 H(C[6]C[6]2) -T9T H4 H(C[6]C[6]2) -T9T H5 H(C[6]C[6]2) -T9T H6 H(C[6]C[6]2) -T9T H9 H(C[6]C[6]2) -T9T H10 H(C[6]C[6]2) -T9T H11 H(C[6]C[6]2) -T9T H12 H(C[6]C[6]2) -T9T H13 H(C[6]C[6]2) -T9T H15 H(C[6]C[6]2) -T9T H16 H(C[6]C[6]2) -T9T H17 H(C[6]C[6]2) -T9T H18 H(C[6]C[6]2) -T9T H19 H(C[6]C[6]2) +T9T C1 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +T9T C2 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C6 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +T9T C8 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +T9T C9 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C10 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +T9T C11 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C14 C[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +T9T C15 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T C17 C[6a](C[6a]C[6a]H)2(H){1|C<2>,2|H<1>} +T9T C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +T9T C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|C<3>,2|H<1>} +T9T H2 H(C[6a]C[6a]2) +T9T H3 H(C[6a]C[6a]2) +T9T H4 H(C[6a]C[6a]2) +T9T H5 H(C[6a]C[6a]2) +T9T H6 H(C[6a]C[6a]2) +T9T H9 H(C[6a]C[6a]2) +T9T H10 H(C[6a]C[6a]2) +T9T H11 H(C[6a]C[6a]2) +T9T H12 H(C[6a]C[6a]2) +T9T H13 H(C[6a]C[6a]2) +T9T H15 H(C[6a]C[6a]2) +T9T H16 H(C[6a]C[6a]2) +T9T H17 H(C[6a]C[6a]2) +T9T H18 H(C[6a]C[6a]2) +T9T H19 H(C[6a]C[6a]2) loop_ _chem_comp_bond.comp_id @@ -148,42 +147,42 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -T9T C1 SN7 SING n 2.14 0.01 2.14 0.01 -T9T SN7 C8 SING n 2.14 0.01 2.14 0.01 -T9T SN7 C14 SING n 2.14 0.01 2.14 0.01 -T9T C1 C2 DOUBLE n 1.383 0.0200 1.383 0.0200 -T9T C1 C3 SINGLE n 1.383 0.0200 1.383 0.0200 -T9T C2 C4 SINGLE n 1.378 0.0200 1.378 0.0200 -T9T C3 C5 DOUBLE n 1.378 0.0200 1.378 0.0200 -T9T C4 C6 DOUBLE n 1.376 0.0200 1.376 0.0200 -T9T C5 C6 SINGLE n 1.376 0.0200 1.376 0.0200 -T9T C8 C11 DOUBLE n 1.383 0.0200 1.383 0.0200 -T9T C8 C13 SINGLE n 1.383 0.0200 1.383 0.0200 -T9T C9 C10 DOUBLE n 1.381 0.0100 1.381 0.0100 -T9T C9 C11 SINGLE n 1.378 0.0200 1.378 0.0200 -T9T C10 C12 SINGLE n 1.381 0.0100 1.381 0.0100 -T9T C12 C13 DOUBLE n 1.378 0.0200 1.378 0.0200 -T9T C14 C16 DOUBLE n 1.383 0.0200 1.383 0.0200 -T9T C14 C19 SINGLE n 1.383 0.0200 1.383 0.0200 -T9T C15 C16 SINGLE n 1.378 0.0200 1.378 0.0200 -T9T C15 C17 DOUBLE n 1.376 0.0200 1.376 0.0200 -T9T C17 C18 SINGLE n 1.381 0.0100 1.381 0.0100 -T9T C18 C19 DOUBLE n 1.378 0.0200 1.378 0.0200 -T9T C2 H2 SINGLE n 1.085 0.0150 0.942 0.0200 -T9T C3 H3 SINGLE n 1.085 0.0150 0.942 0.0200 -T9T C4 H4 SINGLE n 1.085 0.0150 0.949 0.0200 -T9T C5 H5 SINGLE n 1.085 0.0150 0.949 0.0200 -T9T C6 H6 SINGLE n 1.085 0.0150 0.952 0.0200 -T9T C9 H9 SINGLE n 1.085 0.0150 0.949 0.0200 -T9T C10 H10 SINGLE n 1.085 0.0150 0.952 0.0200 -T9T C11 H11 SINGLE n 1.085 0.0150 0.942 0.0200 -T9T C12 H12 SINGLE n 1.085 0.0150 0.949 0.0200 -T9T C13 H13 SINGLE n 1.085 0.0150 0.942 0.0200 -T9T C15 H15 SINGLE n 1.085 0.0150 0.949 0.0200 -T9T C16 H16 SINGLE n 1.085 0.0150 0.942 0.0200 -T9T C17 H17 SINGLE n 1.085 0.0150 0.952 0.0200 -T9T C18 H18 SINGLE n 1.085 0.0150 0.949 0.0200 -T9T C19 H19 SINGLE n 1.085 0.0150 0.942 0.0200 +T9T C1 SN7 SINGLE n 2.14 0.01 2.14 0.01 +T9T SN7 C8 SINGLE n 2.14 0.01 2.14 0.01 +T9T SN7 C14 SINGLE n 2.14 0.01 2.14 0.01 +T9T C1 C2 DOUBLE y 1.391 0.0200 1.391 0.0200 +T9T C1 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +T9T C2 C4 SINGLE y 1.372 0.0133 1.372 0.0133 +T9T C3 C5 DOUBLE y 1.372 0.0133 1.372 0.0133 +T9T C4 C6 DOUBLE y 1.376 0.0151 1.376 0.0151 +T9T C5 C6 SINGLE y 1.376 0.0151 1.376 0.0151 +T9T C8 C11 DOUBLE y 1.391 0.0200 1.391 0.0200 +T9T C8 C13 SINGLE y 1.391 0.0200 1.391 0.0200 +T9T C9 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 +T9T C9 C11 SINGLE y 1.372 0.0133 1.372 0.0133 +T9T C10 C12 SINGLE y 1.376 0.0151 1.376 0.0151 +T9T C12 C13 DOUBLE y 1.372 0.0133 1.372 0.0133 +T9T C14 C16 DOUBLE y 1.391 0.0200 1.391 0.0200 +T9T C14 C19 SINGLE y 1.391 0.0200 1.391 0.0200 +T9T C15 C16 SINGLE y 1.372 0.0133 1.372 0.0133 +T9T C15 C17 DOUBLE y 1.376 0.0151 1.376 0.0151 +T9T C17 C18 SINGLE y 1.376 0.0151 1.376 0.0151 +T9T C18 C19 DOUBLE y 1.372 0.0133 1.372 0.0133 +T9T C2 H2 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C3 H3 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C4 H4 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C5 H5 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C6 H6 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C9 H9 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C10 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C11 H11 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C12 H12 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C13 H13 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C15 H15 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C16 H16 SINGLE n 1.085 0.0150 0.943 0.0200 +T9T C17 H17 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C18 H18 SINGLE n 1.085 0.0150 0.944 0.0172 +T9T C19 H19 SINGLE n 1.085 0.0150 0.943 0.0200 loop_ _chem_comp_angle.comp_id @@ -192,57 +191,63 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -T9T C2 C1 C3 119.818 3.00 -T9T C1 C2 C4 120.002 3.00 -T9T C1 C2 H2 120.334 3.00 -T9T C4 C2 H2 119.665 3.00 -T9T C1 C3 C5 120.002 3.00 -T9T C1 C3 H3 120.334 3.00 -T9T C5 C3 H3 119.665 3.00 -T9T C2 C4 C6 120.179 3.00 -T9T C2 C4 H4 119.992 3.00 -T9T C6 C4 H4 119.828 3.00 -T9T C3 C5 C6 120.179 3.00 -T9T C3 C5 H5 119.992 3.00 -T9T C6 C5 H5 119.828 3.00 -T9T C4 C6 C5 119.820 2.67 -T9T C4 C6 H6 120.090 3.00 -T9T C5 C6 H6 120.090 3.00 -T9T C11 C8 C13 119.818 3.00 -T9T C10 C9 C11 120.179 3.00 -T9T C10 C9 H9 119.828 3.00 -T9T C11 C9 H9 119.992 3.00 -T9T C9 C10 C12 119.820 2.67 -T9T C9 C10 H10 120.090 3.00 -T9T C12 C10 H10 120.090 3.00 -T9T C8 C11 C9 120.002 3.00 -T9T C8 C11 H11 120.334 3.00 -T9T C9 C11 H11 119.665 3.00 -T9T C10 C12 C13 120.179 3.00 -T9T C10 C12 H12 119.828 3.00 -T9T C13 C12 H12 119.992 3.00 -T9T C8 C13 C12 120.002 3.00 -T9T C8 C13 H13 120.334 3.00 -T9T C12 C13 H13 119.665 3.00 -T9T C16 C14 C19 119.818 3.00 -T9T C16 C15 C17 120.179 3.00 -T9T C16 C15 H15 119.992 3.00 -T9T C17 C15 H15 119.828 3.00 -T9T C14 C16 C15 120.002 3.00 -T9T C14 C16 H16 120.334 3.00 -T9T C15 C16 H16 119.665 3.00 -T9T C15 C17 C18 119.820 2.67 -T9T C15 C17 H17 120.090 3.00 -T9T C18 C17 H17 120.090 3.00 -T9T C17 C18 C19 120.179 3.00 -T9T C17 C18 H18 119.828 3.00 -T9T C19 C18 H18 119.992 3.00 -T9T C14 C19 C18 120.002 3.00 -T9T C14 C19 H19 120.334 3.00 -T9T C18 C19 H19 119.665 3.00 -T9T C1 SN7 C8 111.597 3.838 -T9T C1 SN7 C14 111.597 3.838 -T9T C8 SN7 C14 111.597 3.838 +T9T SN7 C1 C2 119.8580 5.0 +T9T SN7 C1 C3 119.8580 5.0 +T9T SN7 C8 C11 119.8580 5.0 +T9T SN7 C8 C13 119.8580 5.0 +T9T SN7 C14 C16 119.8580 5.0 +T9T SN7 C14 C19 119.8580 5.0 +T9T C2 C1 C3 120.284 3.00 +T9T C1 C2 C4 120.284 1.50 +T9T C1 C2 H2 120.556 1.50 +T9T C4 C2 H2 119.160 1.50 +T9T C1 C3 C5 120.284 1.50 +T9T C1 C3 H3 120.556 1.50 +T9T C5 C3 H3 119.160 1.50 +T9T C2 C4 C6 119.509 1.50 +T9T C2 C4 H4 120.512 1.50 +T9T C6 C4 H4 119.978 1.50 +T9T C3 C5 C6 119.509 1.50 +T9T C3 C5 H5 120.512 1.50 +T9T C6 C5 H5 119.978 1.50 +T9T C4 C6 C5 120.128 1.50 +T9T C4 C6 H6 119.936 1.50 +T9T C5 C6 H6 119.936 1.50 +T9T C11 C8 C13 120.284 3.00 +T9T C10 C9 C11 119.509 1.50 +T9T C10 C9 H9 119.978 1.50 +T9T C11 C9 H9 120.512 1.50 +T9T C9 C10 C12 120.128 1.50 +T9T C9 C10 H10 119.936 1.50 +T9T C12 C10 H10 119.936 1.50 +T9T C8 C11 C9 120.284 1.50 +T9T C8 C11 H11 120.556 1.50 +T9T C9 C11 H11 119.160 1.50 +T9T C10 C12 C13 119.509 1.50 +T9T C10 C12 H12 119.978 1.50 +T9T C13 C12 H12 120.512 1.50 +T9T C8 C13 C12 120.284 1.50 +T9T C8 C13 H13 120.556 1.50 +T9T C12 C13 H13 119.160 1.50 +T9T C16 C14 C19 120.284 3.00 +T9T C16 C15 C17 119.509 1.50 +T9T C16 C15 H15 120.512 1.50 +T9T C17 C15 H15 119.978 1.50 +T9T C14 C16 C15 120.284 1.50 +T9T C14 C16 H16 120.556 1.50 +T9T C15 C16 H16 119.160 1.50 +T9T C15 C17 C18 120.128 1.50 +T9T C15 C17 H17 119.936 1.50 +T9T C18 C17 H17 119.936 1.50 +T9T C17 C18 C19 119.509 1.50 +T9T C17 C18 H18 119.978 1.50 +T9T C19 C18 H18 120.512 1.50 +T9T C14 C19 C18 120.284 1.50 +T9T C14 C19 H19 120.556 1.50 +T9T C18 C19 H19 119.160 1.50 +T9T C1 SN7 C8 111.6 3.84 +T9T C1 SN7 C14 111.6 3.84 +T9T C8 SN7 C14 111.6 3.84 loop_ _chem_comp_tor.comp_id @@ -254,140 +259,107 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -T9T other_tor_5 C3 C1 C2 C4 0.000 20.0 1 -T9T other_tor_7 C2 C1 C3 C5 0.000 20.0 1 -T9T sp2_sp2_13 C10 C12 C13 C8 0.000 5.0 1 -T9T sp2_sp2_16 H12 C12 C13 H13 0.000 5.0 1 -T9T other_tor_3 C19 C14 C16 C15 0.000 20.0 1 -T9T other_tor_11 C16 C14 C19 C18 0.000 20.0 1 -T9T sp2_sp2_17 C17 C15 C16 C14 0.000 5.0 1 -T9T sp2_sp2_20 H15 C15 C16 H16 0.000 5.0 1 -T9T sp2_sp2_21 C16 C15 C17 C18 0.000 5.0 1 -T9T sp2_sp2_24 H15 C15 C17 H17 0.000 5.0 1 -T9T sp2_sp2_25 C15 C17 C18 C19 0.000 5.0 1 -T9T sp2_sp2_28 H17 C17 C18 H18 0.000 5.0 1 -T9T sp2_sp2_29 C17 C18 C19 C14 0.000 5.0 1 -T9T sp2_sp2_32 H18 C18 C19 H19 0.000 5.0 1 -T9T sp2_sp2_33 C1 C2 C4 C6 0.000 5.0 1 -T9T sp2_sp2_36 H2 C2 C4 H4 0.000 5.0 1 -T9T sp2_sp2_45 C1 C3 C5 C6 0.000 5.0 1 -T9T sp2_sp2_48 H3 C3 C5 H5 0.000 5.0 1 -T9T sp2_sp2_37 C2 C4 C6 C5 0.000 5.0 1 -T9T sp2_sp2_40 H4 C4 C6 H6 0.000 5.0 1 -T9T sp2_sp2_41 C3 C5 C6 C4 0.000 5.0 1 -T9T sp2_sp2_44 H5 C5 C6 H6 0.000 5.0 1 -T9T other_tor_9 C11 C8 C13 C12 0.000 20.0 1 -T9T other_tor_1 C13 C8 C11 C9 0.000 20.0 1 -T9T sp2_sp2_5 C12 C10 C9 C11 0.000 5.0 1 -T9T sp2_sp2_8 H10 C10 C9 H9 0.000 5.0 1 -T9T sp2_sp2_1 C8 C11 C9 C10 0.000 5.0 1 -T9T sp2_sp2_4 H11 C11 C9 H9 0.000 5.0 1 -T9T sp2_sp2_9 C9 C10 C12 C13 0.000 5.0 1 -T9T sp2_sp2_12 H10 C10 C12 H12 0.000 5.0 1 +T9T const_0 C3 C1 C2 C4 0.000 0.0 1 +T9T const_1 C2 C1 C3 C5 0.000 0.0 1 +T9T const_2 C10 C12 C13 C8 0.000 0.0 1 +T9T const_3 C19 C14 C16 C15 0.000 0.0 1 +T9T const_4 C16 C14 C19 C18 0.000 0.0 1 +T9T const_5 C17 C15 C16 C14 0.000 0.0 1 +T9T const_6 C16 C15 C17 C18 0.000 0.0 1 +T9T const_7 C15 C17 C18 C19 0.000 0.0 1 +T9T const_8 C17 C18 C19 C14 0.000 0.0 1 +T9T const_9 C1 C2 C4 C6 0.000 0.0 1 +T9T const_10 C1 C3 C5 C6 0.000 0.0 1 +T9T const_11 C2 C4 C6 C5 0.000 0.0 1 +T9T const_12 C3 C5 C6 C4 0.000 0.0 1 +T9T const_13 C12 C13 C8 C11 0.000 0.0 1 +T9T const_14 C9 C11 C8 C13 0.000 0.0 1 +T9T const_15 C12 C10 C9 C11 0.000 0.0 1 +T9T const_16 C8 C11 C9 C10 0.000 0.0 1 +T9T const_17 C9 C10 C12 C13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -T9T plan-1 C1 0.020 -T9T plan-1 C2 0.020 -T9T plan-1 C4 0.020 -T9T plan-1 H2 0.020 -T9T plan-2 C1 0.020 -T9T plan-2 C3 0.020 -T9T plan-2 C5 0.020 -T9T plan-2 H3 0.020 -T9T plan-3 C2 0.020 -T9T plan-3 C4 0.020 -T9T plan-3 C6 0.020 -T9T plan-3 H4 0.020 -T9T plan-4 C3 0.020 -T9T plan-4 C5 0.020 -T9T plan-4 C6 0.020 -T9T plan-4 H5 0.020 -T9T plan-5 C4 0.020 -T9T plan-5 C5 0.020 -T9T plan-5 C6 0.020 -T9T plan-5 H6 0.020 -T9T plan-6 C10 0.020 -T9T plan-6 C11 0.020 -T9T plan-6 C9 0.020 -T9T plan-6 H9 0.020 -T9T plan-7 C10 0.020 -T9T plan-7 C12 0.020 -T9T plan-7 C9 0.020 -T9T plan-7 H10 0.020 -T9T plan-8 C11 0.020 -T9T plan-8 C8 0.020 -T9T plan-8 C9 0.020 -T9T plan-8 H11 0.020 -T9T plan-9 C10 0.020 -T9T plan-9 C12 0.020 -T9T plan-9 C13 0.020 -T9T plan-9 H12 0.020 -T9T plan-10 C12 0.020 -T9T plan-10 C13 0.020 -T9T plan-10 C8 0.020 -T9T plan-10 H13 0.020 -T9T plan-11 C15 0.020 -T9T plan-11 C16 0.020 -T9T plan-11 C17 0.020 -T9T plan-11 H15 0.020 -T9T plan-12 C14 0.020 -T9T plan-12 C15 0.020 -T9T plan-12 C16 0.020 -T9T plan-12 H16 0.020 -T9T plan-13 C15 0.020 -T9T plan-13 C17 0.020 -T9T plan-13 C18 0.020 -T9T plan-13 H17 0.020 -T9T plan-14 C17 0.020 -T9T plan-14 C18 0.020 -T9T plan-14 C19 0.020 -T9T plan-14 H18 0.020 -T9T plan-15 C14 0.020 -T9T plan-15 C18 0.020 -T9T plan-15 C19 0.020 -T9T plan-15 H19 0.020 +T9T plan-4 SN7 0.060 +T9T plan-4 C1 0.060 +T9T plan-4 C2 0.060 +T9T plan-4 C3 0.060 +T9T plan-5 SN7 0.060 +T9T plan-5 C8 0.060 +T9T plan-5 C11 0.060 +T9T plan-5 C13 0.060 +T9T plan-6 SN7 0.060 +T9T plan-6 C14 0.060 +T9T plan-6 C16 0.060 +T9T plan-6 C19 0.060 +T9T plan-1 C1 0.020 +T9T plan-1 C2 0.020 +T9T plan-1 C3 0.020 +T9T plan-1 C4 0.020 +T9T plan-1 C5 0.020 +T9T plan-1 C6 0.020 +T9T plan-1 H2 0.020 +T9T plan-1 H3 0.020 +T9T plan-1 H4 0.020 +T9T plan-1 H5 0.020 +T9T plan-1 H6 0.020 +T9T plan-2 C10 0.020 +T9T plan-2 C11 0.020 +T9T plan-2 C12 0.020 +T9T plan-2 C13 0.020 +T9T plan-2 C8 0.020 +T9T plan-2 C9 0.020 +T9T plan-2 H10 0.020 +T9T plan-2 H11 0.020 +T9T plan-2 H12 0.020 +T9T plan-2 H13 0.020 +T9T plan-2 H9 0.020 +T9T plan-3 C14 0.020 +T9T plan-3 C15 0.020 +T9T plan-3 C16 0.020 +T9T plan-3 C17 0.020 +T9T plan-3 C18 0.020 +T9T plan-3 C19 0.020 +T9T plan-3 H15 0.020 +T9T plan-3 H16 0.020 +T9T plan-3 H17 0.020 +T9T plan-3 H18 0.020 +T9T plan-3 H19 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -T9T ring-1 C1 NO -T9T ring-1 C2 NO -T9T ring-1 C3 NO -T9T ring-1 C4 NO -T9T ring-1 C5 NO -T9T ring-1 C6 NO -T9T ring-2 C8 NO -T9T ring-2 C9 NO -T9T ring-2 C10 NO -T9T ring-2 C11 NO -T9T ring-2 C12 NO -T9T ring-2 C13 NO -T9T ring-3 C14 NO -T9T ring-3 C15 NO -T9T ring-3 C16 NO -T9T ring-3 C17 NO -T9T ring-3 C18 NO -T9T ring-3 C19 NO +T9T ring-1 C1 YES +T9T ring-1 C2 YES +T9T ring-1 C3 YES +T9T ring-1 C4 YES +T9T ring-1 C5 YES +T9T ring-1 C6 YES +T9T ring-2 C8 YES +T9T ring-2 C9 YES +T9T ring-2 C10 YES +T9T ring-2 C11 YES +T9T ring-2 C12 YES +T9T ring-2 C13 YES +T9T ring-3 C14 YES +T9T ring-3 C15 YES +T9T ring-3 C16 YES +T9T ring-3 C17 YES +T9T ring-3 C18 YES +T9T ring-3 C19 YES loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -T9T acedrg 289 "dictionary generator" -T9T acedrg_database 12 "data source" -T9T rdkit 2019.09.1 "Chemoinformatics tool" -T9T servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -T9T servalcat 0.4.62 'optimization tool' +T9T acedrg 311 'dictionary generator' +T9T 'acedrg_database' 12 'data source' +T9T rdkit 2019.09.1 'Chemoinformatics tool' +T9T servalcat 0.4.93 'optimization tool' +T9T metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/T9U.cif b/t/T9U.cif new file mode 100644 index 0000000000..8d3f0854e5 --- /dev/null +++ b/t/T9U.cif @@ -0,0 +1,211 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +T9U T9U "(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium" NON-POLYMER 19 9 . + +data_comp_T9U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +T9U RU RU RU RU 4.00 -45.471 4.189 -6.882 +T9U C29 C29 C CH1 -1 -47.072 4.959 -7.801 +T9U C30 C30 C CH3 0 -45.691 6.600 -9.167 +T9U C31 C31 C CR15 0 -47.621 7.105 -7.637 +T9U C32 C32 C CR15 0 -48.461 6.399 -6.837 +T9U C33 C33 C CH3 0 -48.816 3.989 -6.220 +T9U O1 O1 O O -1 -45.627 2.472 -5.610 +T9U O2 O2 O O -1 -45.805 5.468 -5.199 +T9U N4 N4 N NH0 0 -48.139 5.082 -6.927 +T9U N3 N3 N NH0 0 -46.763 6.236 -8.234 +T9U H1 H1 H H 0 -47.314 4.418 -8.535 +T9U H2 H2 H H 0 -45.910 7.445 -9.599 +T9U H3 H3 H H 0 -45.592 5.908 -9.846 +T9U H4 H4 H H 0 -44.854 6.696 -8.678 +T9U H5 H5 H H 0 -47.626 8.040 -7.762 +T9U H6 H6 H H 0 -49.154 6.756 -6.306 +T9U H7 H7 H H 0 -49.219 4.332 -5.403 +T9U H8 H8 H H 0 -48.175 3.291 -5.993 +T9U H9 H9 H H 0 -49.511 3.616 -6.791 +T9U H10 H10 H H 0 -46.207 1.919 -5.940 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +T9U C29 C[5](N[5]C[5]C)2(H){2|H<1>} +T9U C30 C(N[5]C[5]2)(H)3 +T9U C31 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>} +T9U C32 C[5](C[5]N[5]H)(N[5]C[5]C)(H){1|C<4>,1|H<1>} +T9U C33 C(N[5]C[5]2)(H)3 +T9U O1 O(H) +T9U O2 O +T9U N4 N[5](C[5]C[5]H)(C[5]N[5]H)(CH3){1|C<4>,1|H<1>} +T9U N3 N[5](C[5]C[5]H)(C[5]N[5]H)(CH3){1|C<4>,1|H<1>} +T9U H1 H(C[5]N[5]2) +T9U H2 H(CN[5]HH) +T9U H3 H(CN[5]HH) +T9U H4 H(CN[5]HH) +T9U H5 H(C[5]C[5]N[5]) +T9U H6 H(C[5]C[5]N[5]) +T9U H7 H(CN[5]HH) +T9U H8 H(CN[5]HH) +T9U H9 H(CN[5]HH) +T9U H10 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +T9U C29 RU SINGLE n 1.98 0.1 1.98 0.1 +T9U RU O1 SINGLE n 2.14 0.08 2.14 0.08 +T9U RU O2 SINGLE n 2.14 0.08 2.14 0.08 +T9U C30 N3 SINGLE n 1.462 0.0146 1.462 0.0146 +T9U C29 N3 SINGLE n 1.387 0.0200 1.387 0.0200 +T9U C31 N3 SINGLE n 1.354 0.0200 1.354 0.0200 +T9U C29 N4 SINGLE n 1.387 0.0200 1.387 0.0200 +T9U C31 C32 DOUBLE n 1.347 0.0200 1.347 0.0200 +T9U C32 N4 SINGLE n 1.354 0.0200 1.354 0.0200 +T9U C33 N4 SINGLE n 1.462 0.0146 1.462 0.0146 +T9U C29 H1 SINGLE n 1.092 0.0100 0.943 0.0117 +T9U C30 H2 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C30 H3 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C30 H4 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C31 H5 SINGLE n 1.085 0.0150 0.943 0.0101 +T9U C32 H6 SINGLE n 1.085 0.0150 0.943 0.0101 +T9U C33 H7 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C33 H8 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U C33 H9 SINGLE n 1.092 0.0100 0.974 0.0103 +T9U O1 H10 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +T9U RU C29 N3 109.47 5.0 +T9U RU C29 N4 109.47 5.0 +T9U RU C29 H1 109.47 5.0 +T9U RU O1 H10 109.47 5.0 +T9U N3 C29 N4 109.471 3.00 +T9U N3 C29 H1 109.471 3.00 +T9U N4 C29 H1 109.471 3.00 +T9U N3 C30 H2 109.482 1.50 +T9U N3 C30 H3 109.482 1.50 +T9U N3 C30 H4 109.482 1.50 +T9U H2 C30 H3 109.447 1.93 +T9U H2 C30 H4 109.447 1.93 +T9U H3 C30 H4 109.447 1.93 +T9U N3 C31 C32 107.187 1.84 +T9U N3 C31 H5 126.137 2.46 +T9U C32 C31 H5 126.678 1.50 +T9U C31 C32 N4 107.187 1.84 +T9U C31 C32 H6 126.678 1.50 +T9U N4 C32 H6 126.137 2.46 +T9U N4 C33 H7 109.482 1.50 +T9U N4 C33 H8 109.482 1.50 +T9U N4 C33 H9 109.482 1.50 +T9U H7 C33 H8 109.447 1.93 +T9U H7 C33 H9 109.447 1.93 +T9U H8 C33 H9 109.447 1.93 +T9U C29 N4 C32 109.285 3.00 +T9U C29 N4 C33 124.865 3.00 +T9U C32 N4 C33 125.850 1.97 +T9U C30 N3 C29 124.865 3.00 +T9U C30 N3 C31 125.850 1.97 +T9U C29 N3 C31 109.285 3.00 +T9U C29 RU O2 90.0 5.0 +T9U C29 RU O1 120.0 5.0 +T9U O2 RU O1 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +T9U sp2_sp3_1 C33 N4 C29 N3 180.000 20.0 6 +T9U sp2_sp3_2 C30 N3 C29 N4 180.000 20.0 6 +T9U sp2_sp3_3 C29 N3 C30 H2 150.000 20.0 6 +T9U sp2_sp2_1 N3 C31 C32 N4 0.000 5.0 1 +T9U sp2_sp2_2 C32 C31 N3 C30 180.000 5.0 1 +T9U sp2_sp2_3 C31 C32 N4 C33 180.000 5.0 1 +T9U sp2_sp3_4 C29 N4 C33 H7 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +T9U chir_1 C29 N3 N4 H1 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +T9U plan-1 C31 0.020 +T9U plan-1 C32 0.020 +T9U plan-1 H5 0.020 +T9U plan-1 N3 0.020 +T9U plan-2 C31 0.020 +T9U plan-2 C32 0.020 +T9U plan-2 H6 0.020 +T9U plan-2 N4 0.020 +T9U plan-3 C29 0.020 +T9U plan-3 C32 0.020 +T9U plan-3 C33 0.020 +T9U plan-3 N4 0.020 +T9U plan-4 C29 0.020 +T9U plan-4 C30 0.020 +T9U plan-4 C31 0.020 +T9U plan-4 N3 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +T9U ring-1 C29 NO +T9U ring-1 C31 NO +T9U ring-1 C32 NO +T9U ring-1 N4 NO +T9U ring-1 N3 NO + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +T9U acedrg 311 'dictionary generator' +T9U 'acedrg_database' 12 'data source' +T9U rdkit 2019.09.1 'Chemoinformatics tool' +T9U servalcat 0.4.93 'optimization tool' +T9U metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TBR.cif b/t/TBR.cif index 806323eb50..7227c7949f 100644 --- a/t/TBR.cif +++ b/t/TBR.cif @@ -13,30 +13,31 @@ data_comp_TBR loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TBR TA1 TA TA 0.00 7.2850 -7.8990 32.6420 -TBR TA2 TA TA 0.00 5.9770 -10.5130 32.5710 -TBR TA3 TA TA 0.00 8.8780 -10.3520 32.9670 -TBR TA4 TA TA 0.00 7.1220 -11.1580 35.1800 -TBR TA5 TA TA 0.00 8.4320 -8.5460 35.2500 -TBR TA6 TA TA 0.00 5.5300 -8.7050 34.8530 -TBR BR1 BR BR -1.00 5.8040 -8.7470 30.6680 -TBR BR2 BR BR -1.00 9.3380 -8.5070 31.1600 -TBR BR3 BR BR -1.00 8.8270 -6.3100 33.9810 -TBR BR4 BR BR -1.00 5.2650 -6.4960 33.5150 -TBR BR5 BR BR -1.00 7.7090 -11.7610 31.1020 -TBR BR6 BR BR -1.00 10.7580 -9.2860 34.4150 -TBR BR7 BR BR -1.00 8.6040 -10.3110 37.1520 -TBR BR8 BR BR -1.00 5.0700 -10.5500 36.6600 -TBR BR9 BR BR -1.00 5.5810 -12.7490 33.8370 -TBR BRA BR BR -1.00 9.1430 -12.5620 34.3060 -TBR BRB BR BR -1.00 6.6970 -7.2970 36.7200 -TBR BRC BR BR -1.00 3.6500 -9.7710 33.4050 +TBR TA1 TA1 TA TA 0.00 7.299 -7.630 32.431 +TBR TA2 TA2 TA TA 0.00 5.770 -10.673 32.349 +TBR TA3 TA3 TA TA 0.00 9.137 -10.471 32.825 +TBR TA4 TA4 TA TA 0.00 7.109 -11.428 35.390 +TBR TA5 TA5 TA TA 0.00 8.638 -8.385 35.471 +TBR TA6 TA6 TA TA 0.00 5.271 -8.587 34.996 +TBR BR1 BR1 BR BR -1 5.823 -8.751 30.775 +TBR BR2 BR2 BR BR -1 9.295 -8.542 31.266 +TBR BR3 BR3 BR BR -1 8.781 -6.391 33.995 +TBR BR4 BR4 BR BR -1 5.308 -6.599 33.505 +TBR BR5 BR5 BR BR -1 7.718 -11.680 31.181 +TBR BR6 BR6 BR BR -1 10.676 -9.320 34.401 +TBR BR7 BR7 BR BR -1 8.585 -10.307 37.045 +TBR BR8 BR8 BR BR -1 5.113 -10.516 36.555 +TBR BR9 BR9 BR BR -1 5.627 -12.667 33.826 +TBR BRA BRA BR BR -1 9.100 -12.459 34.316 +TBR BRB BRB BR BR -1 6.689 -7.378 36.640 +TBR BRC BRC BR BR -1 3.732 -9.737 33.420 loop_ _chem_comp_bond.comp_id @@ -47,41 +48,53 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TBR TA1 BR1 SING 2.49 0.04 2.49 0.04 -TBR TA1 BR2 SING 2.49 0.04 2.49 0.04 -TBR TA1 BR3 SING 2.49 0.04 2.49 0.04 -TBR TA1 BR4 SING 2.49 0.04 2.49 0.04 -TBR TA2 BR1 SING 2.49 0.04 2.49 0.04 -TBR TA2 BR5 SING 2.49 0.04 2.49 0.04 -TBR TA2 BR9 SING 2.49 0.04 2.49 0.04 -TBR TA2 BRC SING 2.49 0.04 2.49 0.04 -TBR TA3 BR2 SING 2.49 0.04 2.49 0.04 -TBR TA3 BR5 SING 2.49 0.04 2.49 0.04 -TBR TA3 BRA SING 2.49 0.04 2.49 0.04 -TBR TA3 BR6 SING 2.49 0.04 2.49 0.04 -TBR TA4 BR7 SING 2.49 0.04 2.49 0.04 -TBR TA4 BR8 SING 2.49 0.04 2.49 0.04 -TBR TA4 BR9 SING 2.49 0.04 2.49 0.04 -TBR TA4 BRA SING 2.49 0.04 2.49 0.04 -TBR TA5 BR3 SING 2.49 0.04 2.49 0.04 -TBR TA5 BR6 SING 2.49 0.04 2.49 0.04 -TBR TA5 BR7 SING 2.49 0.04 2.49 0.04 -TBR TA5 BRB SING 2.49 0.04 2.49 0.04 -TBR TA6 BR4 SING 2.49 0.04 2.49 0.04 -TBR TA6 BR8 SING 2.49 0.04 2.49 0.04 -TBR TA6 BRB SING 2.49 0.04 2.49 0.04 -TBR TA6 BRC SING 2.49 0.04 2.49 0.04 +TBR TA1 TA2 SING 3.400 0.04 3.400 0.04 +TBR TA1 TA3 SING 3.400 0.04 3.400 0.04 +TBR TA1 TA5 SING 3.400 0.04 3.400 0.04 +TBR TA1 TA6 SING 3.400 0.04 3.400 0.04 +TBR TA1 BR1 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR2 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR3 SING 2.49 0.04 2.49 0.04 +TBR TA1 BR4 SING 2.49 0.04 2.49 0.04 +TBR TA2 TA3 SING 3.400 0.04 3.400 0.04 +TBR TA2 TA4 SING 3.400 0.04 3.400 0.04 +TBR TA2 TA6 SING 3.400 0.04 3.400 0.04 +TBR TA2 BR1 SING 2.49 0.04 2.49 0.04 +TBR TA2 BR5 SING 2.49 0.04 2.49 0.04 +TBR TA2 BR9 SING 2.49 0.04 2.49 0.04 +TBR TA2 BRC SING 2.49 0.04 2.49 0.04 +TBR TA3 TA4 SING 3.400 0.04 3.400 0.04 +TBR TA3 TA5 SING 3.400 0.04 3.400 0.04 +TBR TA3 BR2 SING 2.49 0.04 2.49 0.04 +TBR TA3 BR5 SING 2.49 0.04 2.49 0.04 +TBR TA3 BRA SING 2.49 0.04 2.49 0.04 +TBR TA3 BR6 SING 2.49 0.04 2.49 0.04 +TBR TA4 TA5 SING 3.400 0.04 3.400 0.04 +TBR TA4 TA6 SING 3.400 0.04 3.400 0.04 +TBR TA4 BR7 SING 2.49 0.04 2.49 0.04 +TBR TA4 BR8 SING 2.49 0.04 2.49 0.04 +TBR TA4 BR9 SING 2.49 0.04 2.49 0.04 +TBR TA4 BRA SING 2.49 0.04 2.49 0.04 +TBR TA5 TA6 SING 3.400 0.04 3.400 0.04 +TBR TA5 BR3 SING 2.49 0.04 2.49 0.04 +TBR TA5 BR6 SING 2.49 0.04 2.49 0.04 +TBR TA5 BR7 SING 2.49 0.04 2.49 0.04 +TBR TA5 BRB SING 2.49 0.04 2.49 0.04 +TBR TA6 BR4 SING 2.49 0.04 2.49 0.04 +TBR TA6 BR8 SING 2.49 0.04 2.49 0.04 +TBR TA6 BRB SING 2.49 0.04 2.49 0.04 +TBR TA6 BRC SING 2.49 0.04 2.49 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -TBR acedrg 295 'dictionary generator' +TBR acedrg 311 'dictionary generator' TBR 'acedrg_database' 12 'data source' TBR rdkit 2019.09.1 'Chemoinformatics tool' -TBR metalCoord 0.1.28 'metal coordination analysis' -TBR servalcat 0.4.76 'optimization tool' +TBR metalCoord 0.1.63 'metal coordination analysis' +TBR servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -90,39 +103,39 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TBR BR2 TA1 BR3 90.0 5.0 -TBR BR2 TA1 BR1 90.0 5.0 -TBR BR2 TA1 BR4 180.0 5.0 -TBR BR3 TA1 BR1 180.0 5.0 -TBR BR3 TA1 BR4 90.0 5.0 -TBR BR1 TA1 BR4 90.0 5.0 -TBR BR5 TA2 BR1 84.852 5.0 -TBR BR5 TA2 BR9 92.382 5.0 -TBR BR5 TA2 BRC 175.447 5.0 -TBR BR1 TA2 BR9 174.615 5.0 -TBR BR1 TA2 BRC 97.654 5.0 -TBR BR9 TA2 BRC 85.421 5.0 -TBR BR2 TA3 BR5 90.0 5.0 -TBR BR2 TA3 BR6 90.0 5.0 -TBR BR2 TA3 BRA 180.0 5.0 -TBR BR5 TA3 BR6 180.0 5.0 -TBR BR5 TA3 BRA 90.0 5.0 -TBR BR6 TA3 BRA 90.0 5.0 -TBR BR8 TA4 BR9 90.0 5.0 -TBR BR8 TA4 BR7 90.0 5.0 -TBR BR8 TA4 BRA 180.0 5.0 -TBR BR9 TA4 BR7 180.0 5.0 -TBR BR9 TA4 BRA 90.0 5.0 -TBR BR7 TA4 BRA 90.0 5.0 -TBR BR6 TA5 BR3 90.0 5.0 -TBR BR6 TA5 BR7 90.0 5.0 -TBR BR6 TA5 BRB 180.0 5.0 -TBR BR3 TA5 BR7 180.0 5.0 -TBR BR3 TA5 BRB 90.0 5.0 -TBR BR7 TA5 BRB 90.0 5.0 -TBR BR8 TA6 BRC 90.0 5.0 -TBR BR8 TA6 BR4 180.0 5.0 -TBR BR8 TA6 BRB 90.0 5.0 -TBR BRC TA6 BR4 90.0 5.0 -TBR BRC TA6 BRB 180.0 5.0 -TBR BR4 TA6 BRB 90.0 5.0 +TBR BR1 TA1 BR2 90.0 5.0 +TBR BR1 TA1 BR3 180.0 5.0 +TBR BR1 TA1 BR4 90.0 5.0 +TBR BR2 TA1 BR3 90.0 5.0 +TBR BR2 TA1 BR4 180.0 5.0 +TBR BR3 TA1 BR4 90.0 5.0 +TBR BR1 TA2 BR5 90.0 5.0 +TBR BR1 TA2 BR9 180.0 5.0 +TBR BR1 TA2 BRC 90.0 5.0 +TBR BR5 TA2 BR9 90.0 5.0 +TBR BR5 TA2 BRC 180.0 5.0 +TBR BR9 TA2 BRC 90.0 5.0 +TBR BR2 TA3 BR5 90.0 5.0 +TBR BR2 TA3 BRA 180.0 5.0 +TBR BR2 TA3 BR6 90.0 5.0 +TBR BR5 TA3 BRA 90.0 5.0 +TBR BR5 TA3 BR6 180.0 5.0 +TBR BRA TA3 BR6 90.0 5.0 +TBR BR7 TA4 BR8 90.0 5.0 +TBR BR7 TA4 BR9 180.0 5.0 +TBR BR7 TA4 BRA 90.0 5.0 +TBR BR8 TA4 BR9 90.0 5.0 +TBR BR8 TA4 BRA 180.0 5.0 +TBR BR9 TA4 BRA 90.0 5.0 +TBR BR3 TA5 BR6 90.0 5.0 +TBR BR3 TA5 BR7 180.0 5.0 +TBR BR3 TA5 BRB 90.0 5.0 +TBR BR6 TA5 BR7 90.0 5.0 +TBR BR6 TA5 BRB 180.0 5.0 +TBR BR7 TA5 BRB 90.0 5.0 +TBR BR4 TA6 BR8 180.0 5.0 +TBR BR4 TA6 BRB 90.0 5.0 +TBR BR4 TA6 BRC 90.0 5.0 +TBR BR8 TA6 BRB 90.0 5.0 +TBR BR8 TA6 BRC 90.0 5.0 +TBR BRB TA6 BRC 180.0 5.0 diff --git a/t/TBY.cif b/t/TBY.cif index b990b0ed1d..21c2cbfc67 100644 --- a/t/TBY.cif +++ b/t/TBY.cif @@ -20,46 +20,46 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TBY SN1 SN1 SN SN 3.00 -0.507 -17.352 30.477 -TBY C11 C11 C CH2 0 -1.765 -16.757 33.167 -TBY C10 C10 C CH2 -1 -0.876 -16.069 32.150 -TBY C2 C2 C CH2 -1 1.242 -18.560 30.734 -TBY C3 C3 C CH2 0 1.544 -18.848 32.192 -TBY C4 C4 C CH2 0 0.626 -19.865 32.857 -TBY C5 C5 C CH3 0 0.806 -20.078 34.350 -TBY C6 C6 C CH2 -1 -2.191 -18.528 29.875 -TBY C7 C7 C CH2 0 -2.605 -18.281 28.436 -TBY C8 C8 C CH2 0 -3.610 -17.155 28.223 -TBY C9 C9 C CH3 0 -4.005 -16.838 26.791 -TBY C12 C12 C CH2 0 -2.115 -15.910 34.383 -TBY C13 C13 C CH3 0 -2.974 -16.564 35.450 -TBY H11 H11 H H 0 -1.321 -17.575 33.474 -TBY H11A H11A H H 0 -2.597 -17.033 32.724 -TBY H10 H10 H H 0 -1.294 -15.284 31.832 -TBY H10A H10A H H 0 -0.046 -15.847 32.546 -TBY H2 H2 H H 0 1.952 -18.051 30.375 -TBY H2A H2A H H 0 1.160 -19.365 30.243 -TBY H3 H3 H H 0 1.504 -18.005 32.694 -TBY H3A H3A H H 0 2.467 -19.174 32.264 -TBY H4 H4 H H 0 0.765 -20.724 32.404 -TBY H4A H4A H H 0 -0.304 -19.596 32.697 -TBY H5 H5 H H 0 0.176 -20.755 34.661 -TBY H5A H5A H H 0 0.638 -19.240 34.822 -TBY H5B H5B H H 0 1.717 -20.376 34.531 -TBY H6 H6 H H 0 -2.927 -18.445 30.463 -TBY H6A H6A H H 0 -1.879 -19.418 29.933 -TBY H7 H7 H H 0 -2.985 -19.108 28.070 -TBY H7A H7A H H 0 -1.801 -18.084 27.907 -TBY H8 H8 H H 0 -3.243 -16.340 28.629 -TBY H8A H8A H H 0 -4.423 -17.390 28.720 -TBY H9 H9 H H 0 -4.715 -16.169 26.788 -TBY H9A H9A H H 0 -4.321 -17.649 26.349 -TBY H9B H9B H H 0 -3.231 -16.488 26.309 -TBY H12 H12 H H 0 -2.580 -15.106 34.065 -TBY H12A H12A H H 0 -1.276 -15.619 34.801 -TBY H13 H13 H H 0 -3.141 -15.926 36.170 -TBY H13A H13A H H 0 -2.511 -17.344 35.810 -TBY H13B H13B H H 0 -3.825 -16.842 35.061 +TBY SN1 SN1 SN SN 3.00 -0.502 -17.351 30.418 +TBY C11 C11 C CH2 0 -1.825 -16.786 33.081 +TBY C10 C10 C CH2 -1 -0.826 -16.133 32.148 +TBY C2 C2 C CH2 -1 1.228 -18.594 30.627 +TBY C3 C3 C CH2 0 1.543 -18.901 32.078 +TBY C4 C4 C CH2 0 0.589 -19.875 32.760 +TBY C5 C5 C CH3 0 0.694 -19.998 34.268 +TBY C6 C6 C CH2 -1 -2.199 -18.524 29.849 +TBY C7 C7 C CH2 0 -2.638 -18.190 28.436 +TBY C8 C8 C CH2 0 -3.589 -17.005 28.311 +TBY C9 C9 C CH3 0 -3.790 -16.407 26.929 +TBY C12 C12 C CH2 0 -2.125 -15.993 34.347 +TBY C13 C13 C CH3 0 -3.120 -16.600 35.318 +TBY H11 H11 H H 0 -1.488 -17.670 33.338 +TBY H11A H11A H H 0 -2.665 -16.932 32.594 +TBY H10 H10 H H 0 -1.149 -15.291 31.864 +TBY H10A H10A H H 0 0.003 -16.020 32.589 +TBY H2 H2 H H 0 1.945 -18.100 30.261 +TBY H2A H2A H H 0 1.119 -19.393 30.133 +TBY H3 H3 H H 0 1.562 -18.058 32.581 +TBY H3A H3A H H 0 2.447 -19.278 32.133 +TBY H4 H4 H H 0 0.755 -20.757 32.365 +TBY H4A H4A H H 0 -0.335 -19.627 32.540 +TBY H5 H5 H H 0 0.043 -20.651 34.588 +TBY H5A H5A H H 0 0.512 -19.131 34.680 +TBY H5B H5B H H 0 1.592 -20.290 34.512 +TBY H6 H6 H H 0 -2.919 -18.460 30.458 +TBY H6A H6A H H 0 -1.892 -19.418 29.854 +TBY H7 H7 H H 0 -3.080 -18.975 28.048 +TBY H7A H7A H H 0 -1.839 -18.021 27.892 +TBY H8 H8 H H 0 -3.279 -16.290 28.909 +TBY H8A H8A H H 0 -4.460 -17.308 28.645 +TBY H9 H9 H H 0 -4.494 -15.732 26.966 +TBY H9A H9A H H 0 -4.046 -17.109 26.301 +TBY H9B H9B H H 0 -2.959 -15.992 26.630 +TBY H12 H12 H H 0 -2.459 -15.110 34.077 +TBY H12A H12A H H 0 -1.277 -15.854 34.822 +TBY H13 H13 H H 0 -3.237 -16.003 36.081 +TBY H13A H13A H H 0 -2.788 -17.463 35.630 +TBY H13B H13B H H 0 -3.979 -16.725 34.872 loop_ _chem_comp_tree.comp_id @@ -162,9 +162,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TBY C10 SN1 SING n 2.14 0.01 2.14 0.01 -TBY SN1 C2 SING n 2.14 0.01 2.14 0.01 -TBY SN1 C6 SING n 2.14 0.01 2.14 0.01 +TBY C10 SN1 SINGLE n 2.14 0.01 2.14 0.01 +TBY SN1 C2 SINGLE n 2.14 0.01 2.14 0.01 +TBY SN1 C6 SINGLE n 2.14 0.01 2.14 0.01 TBY C11 C10 SINGLE n 1.506 0.0200 1.506 0.0200 TBY C11 C12 SINGLE n 1.508 0.0200 1.508 0.0200 TBY C2 C3 SINGLE n 1.506 0.0200 1.506 0.0200 @@ -281,9 +281,9 @@ TBY C12 C13 H13B 109.544 1.50 TBY H13 C13 H13A 109.381 1.50 TBY H13 C13 H13B 109.381 1.50 TBY H13A C13 H13B 109.381 1.50 -TBY C10 SN1 C6 111.597 3.838 -TBY C10 SN1 C2 111.597 3.838 -TBY C6 SN1 C2 111.597 3.838 +TBY C10 SN1 C6 111.6 3.84 +TBY C10 SN1 C2 111.6 3.84 +TBY C6 SN1 C2 111.6 3.84 loop_ _chem_comp_tor.comp_id @@ -310,8 +310,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -TBY acedrg 300 'dictionary generator' +TBY acedrg 311 'dictionary generator' TBY 'acedrg_database' 12 'data source' TBY rdkit 2019.09.1 'Chemoinformatics tool' -TBY servalcat 0.4.88 'optimization tool' -TBY metalCoord 0.1.47 'metal coordination analysis' +TBY servalcat 0.4.93 'optimization tool' +TBY metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TCN.cif b/t/TCN.cif index 68103dcc1a..ccb6fbf737 100644 --- a/t/TCN.cif +++ b/t/TCN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level TCN TCN "TETRACYANONICKELATE ION" NON-POLYMER 8 8 . data_comp_TCN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,15 +20,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TCN NI NI NI NI 4.00 27.808 35.621 18.289 -TCN C1 C1 C C -1 28.822 34.947 16.869 -TCN N1 N1 N NSP 0 29.498 34.498 15.919 -TCN C2 C2 C C -1 26.751 36.579 17.079 -TCN N2 N2 N NSP 0 26.045 37.217 16.269 -TCN C3 C3 C C -1 26.795 36.297 19.708 -TCN N3 N3 N NSP 0 26.121 36.749 20.659 -TCN C4 C4 C C -1 28.862 34.661 19.498 -TCN N4 N4 N NSP 0 29.564 34.018 20.308 +TCN NI NI NI NI 4.00 27.778 35.612 18.289 +TCN C1 C1 C C -1 28.806 34.972 16.864 +TCN N1 N1 N NSP 0 29.493 34.544 15.911 +TCN C2 C2 C C -1 26.719 36.580 17.090 +TCN N2 N2 N NSP 0 26.011 37.228 16.288 +TCN C3 C3 C C -1 26.751 36.252 19.714 +TCN N3 N3 N NSP 0 26.064 36.680 20.666 +TCN C4 C4 C C -1 28.838 34.643 19.487 +TCN N4 N4 N NSP 0 29.546 33.996 20.289 loop_ _chem_comp_tree.comp_id @@ -70,10 +69,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TCN NI C1 SING n 1.87 0.02 1.87 0.02 -TCN NI C2 SING n 1.87 0.02 1.87 0.02 -TCN NI C3 SING n 1.87 0.02 1.87 0.02 -TCN NI C4 SING n 1.87 0.02 1.87 0.02 +TCN NI C1 SINGLE n 1.87 0.02 1.87 0.02 +TCN NI C2 SINGLE n 1.87 0.02 1.87 0.02 +TCN NI C3 SINGLE n 1.87 0.02 1.87 0.02 +TCN NI C4 SINGLE n 1.87 0.02 1.87 0.02 TCN C1 N1 TRIPLE n 1.250 0.0200 1.250 0.0200 TCN C2 N2 TRIPLE n 1.250 0.0200 1.250 0.0200 TCN C3 N3 TRIPLE n 1.250 0.0200 1.250 0.0200 @@ -90,26 +89,20 @@ TCN NI C1 N1 180.00 5.0 TCN NI C2 N2 180.00 5.0 TCN NI C3 N3 180.00 5.0 TCN NI C4 N4 180.00 5.0 -TCN C1 NI C2 90.013 1.9 -TCN C1 NI C3 180.0 3.591 -TCN C1 NI C4 90.013 1.9 -TCN C2 NI C3 90.013 1.9 -TCN C2 NI C4 180.0 3.591 -TCN C3 NI C4 90.013 1.9 +TCN C1 NI C2 90.01 1.9 +TCN C1 NI C3 180.0 3.59 +TCN C1 NI C4 90.01 1.9 +TCN C2 NI C3 90.01 1.9 +TCN C2 NI C4 180.0 3.59 +TCN C3 NI C4 90.01 1.9 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -TCN acedrg 290 "dictionary generator" -TCN acedrg_database 12 "data source" -TCN rdkit 2019.09.1 "Chemoinformatics tool" -TCN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TCN servalcat 0.4.62 'optimization tool' +TCN acedrg 311 'dictionary generator' +TCN 'acedrg_database' 12 'data source' +TCN rdkit 2019.09.1 'Chemoinformatics tool' +TCN servalcat 0.4.93 'optimization tool' +TCN metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TDJ.cif b/t/TDJ.cif index 2204c6a70e..50cb46d1a2 100644 --- a/t/TDJ.cif +++ b/t/TDJ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level TDJ TDJ . NON-POLYMER 51 31 . data_comp_TDJ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TDJ RU RU RU RU 2.00 12.375 5.442 -10.597 -TDJ C1 C1 C CH2 0 6.646 -1.257 -12.477 -TDJ C11 C11 C CR15 -1 14.278 5.331 -9.550 -TDJ C12 C12 C CR15 0 14.447 4.835 -10.864 -TDJ C13 C13 C CR15 0 13.613 3.703 -11.014 -TDJ C14 C14 C CR15 0 12.929 3.499 -9.793 -TDJ C15 C15 C CR15 0 13.340 4.505 -8.888 -TDJ C16 C16 C CR15 0 11.574 7.463 -10.708 -TDJ C17 C17 C CR15 0 10.641 6.635 -10.059 -TDJ C18 C18 C CR5 0 10.239 5.636 -10.950 -TDJ C20 C20 C CR15 -1 11.748 6.967 -12.015 -TDJ C31 C31 C CH1 0 5.332 2.156 -14.435 -TDJ C34 C34 C CH1 0 5.172 0.676 -14.019 -TDJ O67 O67 O O 0 3.182 3.184 -14.121 -TDJ C32 C32 C C 0 4.014 2.758 -14.957 -TDJ S49 S49 S S2 0 6.832 -0.025 -13.792 -TDJ C50 C50 C CR6 0 5.306 -1.291 -11.798 -TDJ C52 C52 C C2 0 4.840 -2.427 -11.246 -TDJ C51 C51 C CR6 0 4.562 -0.126 -11.768 -TDJ C63 C63 C C 0 4.041 0.468 -10.467 -TDJ O65 O65 O O 0 4.900 0.841 -9.646 -TDJ O64 O64 O OC -1 2.802 0.527 -10.343 -TDJ N33 N33 N NRD6 0 4.257 0.567 -12.871 -TDJ N30 N30 N NH1 0 5.901 2.994 -13.380 -TDJ C27 C27 C C 0 6.811 3.973 -13.565 -TDJ O29 O29 O O 0 7.199 4.340 -14.685 -TDJ C26 C26 C CH2 0 7.381 4.619 -12.320 -TDJ C25 C25 C CH2 0 8.512 3.817 -11.683 -TDJ C24 C24 C C 0 9.269 4.578 -10.620 -TDJ O28 O28 O O 0 9.055 4.286 -9.454 -TDJ C19 C19 C CR15 0 10.921 5.838 -12.157 -TDJ O1 O1 O OC -1 3.845 2.785 -16.198 -TDJ H1 H1 H H 0 7.335 -1.092 -11.801 -TDJ H2 H2 H H 0 6.835 -2.140 -12.856 -TDJ HC11 HC11 H H 0 14.714 6.079 -9.181 -TDJ HC12 HC12 H H 0 15.014 5.195 -11.522 -TDJ HC13 HC13 H H 0 13.528 3.178 -11.790 -TDJ HC14 HC14 H H 0 12.309 2.814 -9.614 -TDJ HC15 HC15 H H 0 13.042 4.607 -8.002 -TDJ HC16 HC16 H H 0 12.003 8.214 -10.337 -TDJ HC17 HC17 H H 0 10.334 6.730 -9.173 -TDJ HC20 HC20 H H 0 12.316 7.326 -12.674 -TDJ H11 H11 H H 0 5.952 2.191 -15.208 -TDJ H12 H12 H H 0 4.742 0.204 -14.780 -TDJ H14 H14 H H 0 3.988 -2.455 -10.817 -TDJ H15 H15 H H 0 5.339 -3.242 -11.259 -TDJ H18 H18 H H 0 5.636 2.837 -12.558 -TDJ H19 H19 H H 0 6.670 4.732 -11.658 -TDJ H20 H20 H H 0 7.723 5.507 -12.549 -TDJ H21 H21 H H 0 9.140 3.543 -12.385 -TDJ H22 H22 H H 0 8.138 3.002 -11.287 -TDJ HC19 HC19 H H 0 10.841 5.307 -12.932 +TDJ RU RU RU RU 2.00 12.797 5.306 -10.544 +TDJ C1 C1 C CH2 0 5.180 -1.647 -13.123 +TDJ C11 C11 C CR15 -1 14.814 5.211 -9.736 +TDJ C12 C12 C CR15 0 14.828 4.727 -11.064 +TDJ C13 C13 C CR15 0 13.995 3.585 -11.121 +TDJ C14 C14 C CR15 0 13.467 3.365 -9.828 +TDJ C15 C15 C CR15 0 13.974 4.370 -8.972 +TDJ C16 C16 C CR15 0 11.979 7.318 -10.523 +TDJ C17 C17 C CR15 0 11.141 6.472 -9.775 +TDJ C18 C18 C CR5 0 10.626 5.488 -10.627 +TDJ C20 C20 C CR15 -1 11.988 6.845 -11.850 +TDJ C31 C31 C CH1 0 5.622 2.234 -14.410 +TDJ C34 C34 C CH1 0 4.984 0.835 -14.258 +TDJ O67 O67 O O 0 3.825 3.830 -14.326 +TDJ C32 C32 C C 0 4.659 3.247 -15.058 +TDJ S49 S49 S S2 0 6.264 -0.328 -13.715 +TDJ C50 C50 C CR6 0 4.107 -1.194 -12.170 +TDJ C52 C52 C C2 0 3.883 -1.977 -11.083 +TDJ C51 C51 C CR6 0 3.367 -0.027 -12.494 +TDJ C63 C63 C C 0 2.022 0.423 -11.918 +TDJ O65 O65 O O 0 1.377 -0.389 -11.229 +TDJ O64 O64 O OC -1 1.663 1.593 -12.170 +TDJ N33 N33 N NRD6 0 3.793 0.890 -13.395 +TDJ N30 N30 N NH1 0 6.160 2.771 -13.160 +TDJ C27 C27 C C 0 7.311 3.469 -13.044 +TDJ O29 O29 O O 0 8.035 3.738 -14.018 +TDJ C26 C26 C CH2 0 7.699 3.956 -11.661 +TDJ C25 C25 C CH2 0 9.045 3.456 -11.139 +TDJ C24 C24 C C 0 9.710 4.422 -10.185 +TDJ O28 O28 O O 0 9.455 4.285 -8.999 +TDJ C19 C19 C CR15 0 11.153 5.715 -11.906 +TDJ O1 O1 O OC -1 4.763 3.430 -16.294 +TDJ H1 H1 H H 0 5.737 -2.330 -12.694 +TDJ H2 H2 H H 0 4.757 -2.071 -13.897 +TDJ HC11 HC11 H H 0 15.283 5.963 -9.417 +TDJ HC12 HC12 H H 0 15.307 5.099 -11.784 +TDJ HC13 HC13 H H 0 13.822 3.064 -11.886 +TDJ HC14 HC14 H H 0 12.882 2.671 -9.581 +TDJ HC15 HC15 H H 0 13.784 4.462 -8.055 +TDJ HC16 HC16 H H 0 12.451 8.063 -10.196 +TDJ HC17 HC17 H H 0 10.947 6.551 -8.856 +TDJ HC20 HC20 H H 0 12.465 7.219 -12.569 +TDJ H11 H11 H H 0 6.375 2.157 -15.049 +TDJ H12 H12 H H 0 4.677 0.553 -15.161 +TDJ H14 H14 H H 0 3.280 -1.723 -10.394 +TDJ H15 H15 H H 0 4.307 -2.826 -10.959 +TDJ H18 H18 H H 0 5.683 2.641 -12.436 +TDJ H19 H19 H H 0 7.013 3.690 -11.017 +TDJ H20 H20 H H 0 7.722 4.934 -11.675 +TDJ H21 H21 H H 0 9.644 3.293 -11.899 +TDJ H22 H22 H H 0 8.909 2.600 -10.681 +TDJ HC19 HC19 H H 0 10.975 5.200 -12.675 loop_ _chem_comp_acedrg.comp_id @@ -140,16 +139,16 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TDJ C11 RU SING n 2.18 0.03 2.18 0.03 -TDJ C12 RU SING n 2.18 0.03 2.18 0.03 -TDJ C13 RU SING n 2.18 0.03 2.18 0.03 -TDJ C14 RU SING n 2.18 0.03 2.18 0.03 -TDJ C15 RU SING n 2.18 0.03 2.18 0.03 -TDJ C16 RU SING n 2.18 0.03 2.18 0.03 -TDJ C17 RU SING n 2.18 0.03 2.18 0.03 -TDJ C18 RU SING n 2.18 0.03 2.18 0.03 -TDJ C20 RU SING n 2.18 0.03 2.18 0.03 -TDJ RU C19 SING n 2.18 0.03 2.18 0.03 +TDJ C11 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C12 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C13 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C14 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C15 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C16 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C17 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C18 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ C20 RU SINGLE n 2.18 0.03 2.18 0.03 +TDJ RU C19 SINGLE n 2.18 0.03 2.18 0.03 TDJ C1 S49 SINGLE n 1.807 0.0112 1.807 0.0112 TDJ C1 C50 SINGLE n 1.498 0.0100 1.498 0.0100 TDJ C11 C12 SINGLE y 1.411 0.0182 1.411 0.0182 @@ -296,51 +295,51 @@ TDJ C25 C24 O28 120.316 3.00 TDJ C18 C19 C20 108.153 1.50 TDJ C18 C19 HC19 125.505 3.00 TDJ C20 C19 HC19 126.343 2.30 -TDJ C12 RU C13 38.456 3.598 -TDJ C12 RU C18 159.585 6.968 -TDJ C12 RU C20 112.144 3.895 -TDJ C12 RU C19 126.204 5.731 -TDJ C12 RU C14 64.366 3.069 -TDJ C12 RU C15 64.366 3.069 -TDJ C12 RU C16 126.204 5.731 -TDJ C12 RU C17 159.585 6.968 -TDJ C12 RU C11 38.456 3.598 -TDJ C13 RU C18 126.204 5.731 -TDJ C13 RU C20 126.204 5.731 -TDJ C13 RU C19 112.144 3.895 -TDJ C13 RU C14 38.456 3.598 -TDJ C13 RU C15 64.366 3.069 -TDJ C13 RU C16 159.585 6.968 -TDJ C13 RU C17 159.585 6.968 -TDJ C13 RU C11 64.366 3.069 -TDJ C18 RU C20 64.366 3.069 -TDJ C18 RU C19 38.456 3.598 -TDJ C18 RU C14 112.144 3.895 -TDJ C18 RU C15 126.204 5.731 -TDJ C18 RU C16 64.366 3.069 -TDJ C18 RU C17 38.456 3.598 -TDJ C18 RU C11 159.585 6.968 -TDJ C20 RU C19 38.456 3.598 -TDJ C20 RU C14 159.585 6.968 -TDJ C20 RU C15 159.585 6.968 -TDJ C20 RU C16 38.456 3.598 -TDJ C20 RU C17 64.366 3.069 -TDJ C20 RU C11 126.204 5.731 -TDJ C19 RU C14 126.204 5.731 -TDJ C19 RU C15 159.585 6.968 -TDJ C19 RU C16 64.366 3.069 -TDJ C19 RU C17 64.366 3.069 -TDJ C19 RU C11 159.585 6.968 -TDJ C14 RU C15 38.456 3.598 -TDJ C14 RU C16 159.585 6.968 -TDJ C14 RU C17 126.204 5.731 -TDJ C14 RU C11 64.366 3.069 -TDJ C15 RU C16 126.204 5.731 -TDJ C15 RU C17 112.144 3.895 -TDJ C15 RU C11 38.456 3.598 -TDJ C16 RU C17 38.456 3.598 -TDJ C16 RU C11 112.144 3.895 -TDJ C17 RU C11 126.204 5.731 +TDJ C12 RU C13 38.46 3.6 +TDJ C12 RU C18 159.59 6.97 +TDJ C12 RU C20 112.14 3.9 +TDJ C12 RU C19 126.2 5.73 +TDJ C12 RU C14 64.37 3.07 +TDJ C12 RU C15 64.37 3.07 +TDJ C12 RU C16 126.2 5.73 +TDJ C12 RU C17 159.59 6.97 +TDJ C12 RU C11 38.46 3.6 +TDJ C13 RU C18 126.2 5.73 +TDJ C13 RU C20 126.2 5.73 +TDJ C13 RU C19 112.14 3.9 +TDJ C13 RU C14 38.46 3.6 +TDJ C13 RU C15 64.37 3.07 +TDJ C13 RU C16 159.59 6.97 +TDJ C13 RU C17 159.59 6.97 +TDJ C13 RU C11 64.37 3.07 +TDJ C18 RU C20 64.37 3.07 +TDJ C18 RU C19 38.46 3.6 +TDJ C18 RU C14 112.14 3.9 +TDJ C18 RU C15 126.2 5.73 +TDJ C18 RU C16 64.37 3.07 +TDJ C18 RU C17 38.46 3.6 +TDJ C18 RU C11 159.59 6.97 +TDJ C20 RU C19 38.46 3.6 +TDJ C20 RU C14 159.59 6.97 +TDJ C20 RU C15 159.59 6.97 +TDJ C20 RU C16 38.46 3.6 +TDJ C20 RU C17 64.37 3.07 +TDJ C20 RU C11 126.2 5.73 +TDJ C19 RU C14 126.2 5.73 +TDJ C19 RU C15 159.59 6.97 +TDJ C19 RU C16 64.37 3.07 +TDJ C19 RU C17 64.37 3.07 +TDJ C19 RU C11 159.59 6.97 +TDJ C14 RU C15 38.46 3.6 +TDJ C14 RU C16 159.59 6.97 +TDJ C14 RU C17 126.2 5.73 +TDJ C14 RU C11 64.37 3.07 +TDJ C15 RU C16 126.2 5.73 +TDJ C15 RU C17 112.14 3.9 +TDJ C15 RU C11 38.46 3.6 +TDJ C16 RU C17 38.46 3.6 +TDJ C16 RU C11 112.14 3.9 +TDJ C17 RU C11 126.2 5.73 loop_ _chem_comp_tor.comp_id @@ -352,47 +351,32 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TDJ sp3_sp3_1 C50 C1 S49 C34 60.000 10.0 3 -TDJ sp2_sp3_7 C52 C50 C1 S49 180.000 20.0 6 -TDJ sp3_sp3_7 C32 C31 C34 S49 180.000 10.0 3 -TDJ sp2_sp3_11 O67 C32 C31 N30 120.000 20.0 6 -TDJ sp2_sp3_17 C27 N30 C31 C32 120.000 20.0 6 -TDJ sp3_sp3_5 C31 C34 S49 C1 180.000 10.0 3 -TDJ sp2_sp3_2 C51 N33 C34 C31 120.000 20.0 6 -TDJ sp2_sp2_51 C1 C50 C52 H14 180.000 5.0 2 -TDJ sp2_sp2_54 C51 C50 C52 H15 180.000 5.0 2 -TDJ sp2_sp2_35 C1 C50 C51 N33 0.000 5.0 1 -TDJ sp2_sp2_38 C52 C50 C51 C63 0.000 5.0 1 -TDJ sp2_sp2_55 C50 C51 C63 O65 180.000 5.0 2 -TDJ sp2_sp2_58 N33 C51 C63 O64 180.000 5.0 2 -TDJ sp2_sp2_33 C50 C51 N33 C34 0.000 5.0 1 -TDJ const_sp2_sp2_1 C15 C11 C12 C13 0.000 0.0 1 -TDJ const_sp2_sp2_4 HC11 C11 C12 HC12 0.000 0.0 1 -TDJ const_39 C12 C11 C15 C14 0.000 0.0 1 -TDJ const_42 HC11 C11 C15 HC15 0.000 0.0 1 -TDJ sp2_sp2_59 C26 C27 N30 C31 180.000 5.0 2 -TDJ sp2_sp2_62 O29 C27 N30 H18 180.000 5.0 2 -TDJ sp2_sp3_23 N30 C27 C26 C25 120.000 20.0 6 -TDJ sp3_sp3_16 C24 C25 C26 C27 180.000 10.0 3 -TDJ sp2_sp3_32 O28 C24 C25 C26 -60.000 20.0 6 -TDJ const_sp2_sp2_5 C11 C12 C13 C14 0.000 0.0 1 -TDJ const_sp2_sp2_8 HC12 C12 C13 HC13 0.000 0.0 1 -TDJ const_sp2_sp2_9 C12 C13 C14 C15 0.000 0.0 1 -TDJ const_12 HC13 C13 C14 HC14 0.000 0.0 1 -TDJ const_13 C13 C14 C15 C11 0.000 0.0 1 -TDJ const_16 HC14 C14 C15 HC15 0.000 0.0 1 -TDJ const_17 C20 C16 C17 C18 0.000 0.0 1 -TDJ const_20 HC16 C16 C17 HC17 0.000 0.0 1 -TDJ const_43 C17 C16 C20 C19 0.000 0.0 1 -TDJ const_46 HC16 C16 C20 HC20 0.000 0.0 1 -TDJ const_21 C16 C17 C18 C19 0.000 0.0 1 -TDJ const_24 HC17 C17 C18 C24 0.000 0.0 1 -TDJ sp2_sp2_47 C17 C18 C24 C25 180.000 5.0 2 -TDJ sp2_sp2_50 C19 C18 C24 O28 180.000 5.0 2 -TDJ const_25 C17 C18 C19 C20 0.000 0.0 1 -TDJ const_28 C24 C18 C19 HC19 0.000 0.0 1 -TDJ const_29 C18 C19 C20 C16 0.000 0.0 1 -TDJ const_32 HC19 C19 C20 HC20 0.000 0.0 1 +TDJ sp3_sp3_1 C50 C1 S49 C34 60.000 10.0 3 +TDJ sp2_sp3_1 C52 C50 C1 S49 180.000 20.0 6 +TDJ sp3_sp3_2 C32 C31 C34 S49 180.000 10.0 3 +TDJ sp2_sp3_2 O67 C32 C31 N30 120.000 20.0 6 +TDJ sp2_sp3_3 C27 N30 C31 C32 120.000 20.0 6 +TDJ sp3_sp3_3 C31 C34 S49 C1 180.000 10.0 3 +TDJ sp2_sp3_4 C51 N33 C34 C31 120.000 20.0 6 +TDJ sp2_sp2_1 C1 C50 C52 H14 180.000 5.0 2 +TDJ sp2_sp2_2 C52 C50 C51 C63 0.000 5.0 1 +TDJ sp2_sp2_3 C50 C51 C63 O65 180.000 5.0 2 +TDJ sp2_sp2_4 C63 C51 N33 C34 180.000 5.0 1 +TDJ const_0 C15 C11 C12 C13 0.000 0.0 1 +TDJ const_1 C12 C11 C15 C14 0.000 0.0 1 +TDJ sp2_sp2_5 O29 C27 N30 C31 0.000 5.0 2 +TDJ sp2_sp3_5 N30 C27 C26 C25 120.000 20.0 6 +TDJ sp3_sp3_4 C24 C25 C26 C27 180.000 10.0 3 +TDJ sp2_sp3_6 O28 C24 C25 C26 -60.000 20.0 6 +TDJ const_2 C11 C12 C13 C14 0.000 0.0 1 +TDJ const_3 C12 C13 C14 C15 0.000 0.0 1 +TDJ const_4 C13 C14 C15 C11 0.000 0.0 1 +TDJ const_5 C20 C16 C17 C18 0.000 0.0 1 +TDJ const_6 C17 C16 C20 C19 0.000 0.0 1 +TDJ const_7 C16 C17 C18 C24 180.000 0.0 1 +TDJ sp2_sp2_6 C17 C18 C24 C25 180.000 5.0 2 +TDJ const_8 C24 C18 C19 C20 180.000 0.0 1 +TDJ const_9 C18 C19 C20 C16 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -490,14 +474,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -TDJ acedrg 290 "dictionary generator" -TDJ acedrg_database 12 "data source" -TDJ rdkit 2019.09.1 "Chemoinformatics tool" -TDJ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TDJ servalcat 0.4.62 'optimization tool' +TDJ acedrg 311 'dictionary generator' +TDJ 'acedrg_database' 12 'data source' +TDJ rdkit 2019.09.1 'Chemoinformatics tool' +TDJ servalcat 0.4.93 'optimization tool' +TDJ metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TEW.cif b/t/TEW.cif new file mode 100644 index 0000000000..b0e803ee6d --- /dev/null +++ b/t/TEW.cif @@ -0,0 +1,214 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +TEW TEW 6-tungstotellurate(VI) NON-POLYMER 24 0 . + +data_comp_TEW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +TEW O1 O1 O O -2.00 -7.606 1.107 34.107 +TEW O2 O2 O O -2.00 -6.902 1.329 31.541 +TEW O3 O3 O O -2.00 -8.993 0.215 32.488 +TEW O4 O4 O O -2.00 -5.512 0.079 32.798 +TEW O5 O5 O O -1 -7.277 -1.105 31.456 +TEW O6 O6 O O -2.00 -7.353 -1.279 33.794 +TEW O7 O7 O O -2.00 -9.132 2.766 32.667 +TEW O8 O8 O O -2.00 -9.689 0.219 34.963 +TEW O9 O9 O O -1 -10.979 1.275 33.318 +TEW O10 O10 O O -2.00 -9.606 2.702 34.872 +TEW O11 O11 O O -2.00 -6.863 4.222 31.633 +TEW O12 O12 O O -2.00 -7.573 4.298 34.206 +TEW O13 O13 O O -2.00 -5.097 2.710 32.947 +TEW O14 O14 O O -2.00 -4.996 2.786 30.642 +TEW O15 O15 O O -2.00 -4.949 0.401 30.364 +TEW O16 O16 O O -1 -3.457 1.218 31.977 +TEW O17 O17 O O -2.00 -8.937 5.317 32.647 +TEW O18 O18 O O -2.00 -9.634 5.178 35.117 +TEW O19 O19 O O -1 -10.948 4.253 33.411 +TEW O20 O20 O O -2.00 -5.454 5.358 32.968 +TEW O21 O21 O O -2.00 -7.266 6.694 34.042 +TEW O22 O22 O O -1 -7.190 6.662 31.698 +TEW O23 O23 O O -2.00 -4.885 5.181 30.523 +TEW O31 O31 O O -1 -3.417 4.225 32.082 +TEW TE1 TE1 TE TE 0.00 -7.123 2.733 32.999 +TEW W1 W1 W W 0.00 -7.265 0.090 32.722 +TEW W2 W2 W W 0.00 -9.295 1.395 33.743 +TEW W3 W3 W W 0.00 -5.168 1.438 31.744 +TEW W4 W4 W W 0.00 -9.268 4.069 33.827 +TEW W5 W5 W W 0.00 -7.206 5.392 32.889 +TEW W6 W6 W W 0.00 -5.131 4.061 31.832 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.type +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +TEW O1 TE1 SING 2.060 0.04 2.060 0.04 +TEW O1 W1 SING 1.74 0.03 1.74 0.03 +TEW O1 W2 SING 1.74 0.03 1.74 0.03 +TEW O2 TE1 SING 2.060 0.04 2.060 0.04 +TEW O2 W1 SING 1.74 0.03 1.74 0.03 +TEW O2 W3 SING 1.74 0.03 1.74 0.03 +TEW O3 W1 SING 1.74 0.03 1.74 0.03 +TEW O3 W2 SING 1.74 0.03 1.74 0.03 +TEW O4 W1 SING 1.74 0.03 1.74 0.03 +TEW O4 W3 SING 1.74 0.03 1.74 0.03 +TEW O5 W1 SING 1.74 0.03 1.74 0.03 +TEW O6 W1 DOUB 1.74 0.03 1.74 0.03 +TEW O7 TE1 SING 2.060 0.04 2.060 0.04 +TEW O7 W2 SING 1.74 0.03 1.74 0.03 +TEW O7 W4 SING 1.74 0.03 1.74 0.03 +TEW O8 W2 DOUB 1.74 0.03 1.74 0.03 +TEW O9 W2 SING 1.74 0.03 1.74 0.03 +TEW O10 W2 SING 1.74 0.03 1.74 0.03 +TEW O10 W4 SING 1.74 0.03 1.74 0.03 +TEW O11 TE1 SING 2.060 0.04 2.060 0.04 +TEW O11 W5 SING 1.74 0.03 1.74 0.03 +TEW O11 W6 SING 1.74 0.03 1.74 0.03 +TEW O12 TE1 SING 2.060 0.04 2.060 0.04 +TEW O12 W4 SING 1.74 0.03 1.74 0.03 +TEW O12 W5 SING 1.74 0.03 1.74 0.03 +TEW O13 TE1 SING 2.060 0.04 2.060 0.04 +TEW O13 W3 SING 1.74 0.03 1.74 0.03 +TEW O13 W6 SING 1.74 0.03 1.74 0.03 +TEW O14 W3 SING 1.74 0.03 1.74 0.03 +TEW O14 W6 SING 1.74 0.03 1.74 0.03 +TEW O15 W3 DOUB 1.74 0.03 1.74 0.03 +TEW O16 W3 SING 1.74 0.03 1.74 0.03 +TEW O17 W4 SING 1.74 0.03 1.74 0.03 +TEW O17 W5 SING 1.74 0.03 1.74 0.03 +TEW O18 W4 DOUB 1.74 0.03 1.74 0.03 +TEW O19 W4 SING 1.74 0.03 1.74 0.03 +TEW O20 W5 SING 1.74 0.03 1.74 0.03 +TEW O20 W6 SING 1.74 0.03 1.74 0.03 +TEW O21 W5 DOUB 1.74 0.03 1.74 0.03 +TEW O22 W5 SING 1.74 0.03 1.74 0.03 +TEW O23 W6 DOUB 1.74 0.03 1.74 0.03 +TEW O31 W6 SING 1.74 0.03 1.74 0.03 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +TEW acedrg 311 'dictionary generator' +TEW 'acedrg_database' 12 'data source' +TEW rdkit 2019.09.1 'Chemoinformatics tool' +TEW metalCoord 0.1.63 'metal coordination analysis' +TEW servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +TEW O1 W1 O2 89.68 7.0 +TEW O1 W1 O3 89.68 7.0 +TEW O1 W1 O4 89.68 7.0 +TEW O1 W1 O5 168.94 8.32 +TEW O1 W1 O6 89.68 7.0 +TEW O2 W1 O3 89.68 7.0 +TEW O2 W1 O4 89.68 7.0 +TEW O2 W1 O5 89.68 7.0 +TEW O2 W1 O6 168.94 8.32 +TEW O3 W1 O4 168.32 7.43 +TEW O3 W1 O5 89.68 7.0 +TEW O3 W1 O6 89.68 7.0 +TEW O4 W1 O5 89.68 7.0 +TEW O4 W1 O6 89.68 7.0 +TEW O5 W1 O6 89.68 7.0 +TEW O1 W2 O3 89.68 7.0 +TEW O1 W2 O7 89.68 7.0 +TEW O1 W2 O8 89.68 7.0 +TEW O1 W2 O9 168.94 8.32 +TEW O1 W2 O10 89.68 7.0 +TEW O3 W2 O7 89.68 7.0 +TEW O3 W2 O8 89.68 7.0 +TEW O3 W2 O9 89.68 7.0 +TEW O3 W2 O10 168.94 8.32 +TEW O7 W2 O8 168.32 7.43 +TEW O7 W2 O9 89.68 7.0 +TEW O7 W2 O10 89.68 7.0 +TEW O8 W2 O9 89.68 7.0 +TEW O8 W2 O10 89.68 7.0 +TEW O9 W2 O10 89.68 7.0 +TEW O2 W3 O4 89.68 7.0 +TEW O2 W3 O13 89.68 7.0 +TEW O2 W3 O14 89.68 7.0 +TEW O2 W3 O15 89.68 7.0 +TEW O2 W3 O16 168.94 8.32 +TEW O4 W3 O13 89.68 7.0 +TEW O4 W3 O14 168.94 8.32 +TEW O4 W3 O15 89.68 7.0 +TEW O4 W3 O16 89.68 7.0 +TEW O13 W3 O14 89.68 7.0 +TEW O13 W3 O15 168.32 7.43 +TEW O13 W3 O16 89.68 7.0 +TEW O14 W3 O15 89.68 7.0 +TEW O14 W3 O16 89.68 7.0 +TEW O15 W3 O16 89.68 7.0 +TEW O7 W4 O10 89.68 7.0 +TEW O7 W4 O12 89.68 7.0 +TEW O7 W4 O17 89.68 7.0 +TEW O7 W4 O18 168.94 8.32 +TEW O7 W4 O19 89.68 7.0 +TEW O10 W4 O12 89.68 7.0 +TEW O10 W4 O17 168.94 8.32 +TEW O10 W4 O18 89.68 7.0 +TEW O10 W4 O19 89.68 7.0 +TEW O12 W4 O17 89.68 7.0 +TEW O12 W4 O18 89.68 7.0 +TEW O12 W4 O19 168.32 7.43 +TEW O17 W4 O18 89.68 7.0 +TEW O17 W4 O19 89.68 7.0 +TEW O18 W4 O19 89.68 7.0 +TEW O11 W5 O12 89.68 7.0 +TEW O11 W5 O17 89.68 7.0 +TEW O11 W5 O20 89.68 7.0 +TEW O11 W5 O21 168.94 8.32 +TEW O11 W5 O22 89.68 7.0 +TEW O12 W5 O17 89.68 7.0 +TEW O12 W5 O20 89.68 7.0 +TEW O12 W5 O21 89.68 7.0 +TEW O12 W5 O22 168.94 8.32 +TEW O17 W5 O20 168.32 7.43 +TEW O17 W5 O21 89.68 7.0 +TEW O17 W5 O22 89.68 7.0 +TEW O20 W5 O21 89.68 7.0 +TEW O20 W5 O22 89.68 7.0 +TEW O21 W5 O22 89.68 7.0 +TEW O11 W6 O13 89.68 7.0 +TEW O11 W6 O14 89.68 7.0 +TEW O11 W6 O20 89.68 7.0 +TEW O11 W6 O23 89.68 7.0 +TEW O11 W6 O31 168.94 8.32 +TEW O13 W6 O14 89.68 7.0 +TEW O13 W6 O20 89.68 7.0 +TEW O13 W6 O23 168.94 8.32 +TEW O13 W6 O31 89.68 7.0 +TEW O14 W6 O20 168.32 7.43 +TEW O14 W6 O23 89.68 7.0 +TEW O14 W6 O31 89.68 7.0 +TEW O20 W6 O23 89.68 7.0 +TEW O20 W6 O31 89.68 7.0 +TEW O23 W6 O31 89.68 7.0 diff --git a/t/TIL.cif b/t/TIL.cif index 1ca4b04cd7..496fdad19d 100644 --- a/t/TIL.cif +++ b/t/TIL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level TIL TIL "[2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHENOLATO]]CHROMIUM(III)" NON-POLYMER 33 21 . data_comp_TIL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TIL CR CR CR CR 2.00 -0.781 12.585 36.743 -TIL O2A O2A O OC -1 -3.365 13.417 45.822 -TIL CGA CGA C C 0 -3.342 14.178 44.832 -TIL O1A O1A O O 0 -3.904 15.293 44.790 -TIL CBA CBA C CH2 0 -2.580 13.718 43.600 -TIL CAA CAA C CH2 0 -3.442 12.870 42.677 -TIL CC5 CC5 C CR6 0 -2.727 12.403 41.426 -TIL CC6 CC6 C CR16 0 -2.796 13.148 40.254 -TIL CC1 CC1 C CR6 0 -2.088 12.672 39.034 -TIL CC2 CC2 C CR6 0 -1.370 11.476 39.100 -TIL CC3 CC3 C CR16 0 -1.325 10.767 40.293 -TIL CC4 CC4 C CR16 0 -1.991 11.220 41.420 -TIL OA OA O OC -1 -2.131 13.325 37.959 -TIL NB NB N N 0 -0.701 11.041 37.932 -TIL OB OB O OC -1 0.705 11.758 35.766 -TIL CB2 CB2 C CR6 0 0.437 10.614 35.301 -TIL CB1 CB1 C CR6 0 -0.439 9.720 35.955 -TIL CB CB C C1 0 -1.099 10.076 37.195 -TIL CB3 CB3 C CR16 0 1.035 10.184 34.089 -TIL CB4 CB4 C CR16 0 0.764 8.939 33.555 -TIL CB5 CB5 C CR16 0 -0.097 8.081 34.191 -TIL CB6 CB6 C CR16 0 -0.702 8.467 35.370 -TIL HBA1 HBA1 H H 0 -1.812 13.202 43.881 -TIL HBA2 HBA2 H H 0 -2.267 14.495 43.117 -TIL HAA1 HAA1 H H 0 -4.236 13.389 42.420 -TIL HAA2 HAA2 H H 0 -3.760 12.085 43.175 -TIL HC6 HC6 H H 0 -3.290 13.953 40.230 -TIL HC3 HC3 H H 0 -0.839 9.961 40.331 -TIL HC4 HC4 H H 0 -1.941 10.710 42.213 -TIL HB HB H H 0 -1.800 9.525 37.506 -TIL HB3 HB3 H H 0 1.627 10.764 33.643 -TIL HB4 HB4 H H 0 1.174 8.680 32.745 -TIL HB5 HB5 H H 0 -0.280 7.233 33.822 -TIL HB6 HB6 H H 0 -1.287 7.871 35.808 +TIL CR CR CR CR 2.00 -1.112 12.730 36.593 +TIL O2A O2A O OC -1 -3.090 13.057 45.876 +TIL CGA CGA C C 0 -3.062 13.943 44.996 +TIL O1A O1A O O 0 -3.506 15.100 45.149 +TIL CBA CBA C CH2 0 -2.447 13.589 43.652 +TIL CAA CAA C CH2 0 -3.472 13.019 42.684 +TIL CC5 CC5 C CR6 0 -2.878 12.512 41.386 +TIL CC6 CC6 C CR16 0 -2.788 13.346 40.280 +TIL CC1 CC1 C CR6 0 -2.197 12.833 39.015 +TIL CC2 CC2 C CR6 0 -1.756 11.500 38.954 +TIL CC3 CC3 C CR16 0 -1.862 10.711 40.098 +TIL CC4 CC4 C CR16 0 -2.412 11.205 41.270 +TIL OA OA O OC -1 -2.130 13.598 38.019 +TIL NB NB N N 1 -1.206 11.126 37.699 +TIL OB OB O OC -1 0.197 11.940 35.381 +TIL CB2 CB2 C CR6 0 0.210 10.708 35.127 +TIL CB1 CB1 C CR6 0 -0.257 9.694 35.997 +TIL CB CB C C1 0 -0.869 9.957 37.289 +TIL CB3 CB3 C CR16 0 0.783 10.316 33.889 +TIL CB4 CB4 C CR16 0 0.863 8.990 33.519 +TIL CB5 CB5 C CR16 0 0.394 8.011 34.353 +TIL CB6 CB6 C CR16 0 -0.161 8.353 35.570 +TIL HBA1 HBA1 H H 0 -1.744 12.939 43.789 +TIL HBA2 HBA2 H H 0 -2.055 14.385 43.267 +TIL HAA1 HAA1 H H 0 -4.138 13.714 42.483 +TIL HAA2 HAA2 H H 0 -3.949 12.283 43.126 +TIL HC6 HC6 H H 0 -3.097 14.237 40.329 +TIL HC3 HC3 H H 0 -1.562 9.819 40.073 +TIL HC4 HC4 H H 0 -2.470 10.634 42.019 +TIL HB HB H H 0 -1.029 9.219 37.853 +TIL HB3 HB3 H H 0 1.109 10.982 33.309 +TIL HB4 HB4 H H 0 1.244 8.759 32.687 +TIL HB5 HB5 H H 0 0.450 7.105 34.098 +TIL HB6 HB6 H H 0 -0.481 7.672 36.136 loop_ _chem_comp_tree.comp_id @@ -149,9 +148,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TIL OA CR SING n 1.96 0.02 1.96 0.02 -TIL CR OB SING n 1.96 0.02 1.96 0.02 -TIL CR NB SING n 2.0 0.05 2.0 0.05 +TIL OA CR SINGLE n 1.96 0.02 1.96 0.02 +TIL CR OB SINGLE n 1.96 0.02 1.96 0.02 +TIL CR NB SINGLE n 2.0 0.05 2.0 0.05 TIL O2A CGA SINGLE n 1.249 0.0161 1.249 0.0161 TIL CGA O1A DOUBLE n 1.249 0.0161 1.249 0.0161 TIL CGA CBA SINGLE n 1.520 0.0100 1.520 0.0100 @@ -194,66 +193,68 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TIL CR OA CC1 109.47 5.0 -TIL CR OB CB2 109.47 5.0 -TIL O2A CGA O1A 124.239 1.82 -TIL O2A CGA CBA 117.880 1.50 -TIL O1A CGA CBA 117.880 1.50 -TIL CGA CBA CAA 112.080 1.50 -TIL CGA CBA HBA1 108.863 1.50 -TIL CGA CBA HBA2 108.863 1.50 -TIL CAA CBA HBA1 109.093 1.50 -TIL CAA CBA HBA2 109.093 1.50 -TIL HBA1 CBA HBA2 108.187 3.00 -TIL CBA CAA CC5 112.888 3.00 -TIL CBA CAA HAA1 108.914 1.53 -TIL CBA CAA HAA2 108.914 1.53 -TIL CC5 CAA HAA1 108.886 1.50 -TIL CC5 CAA HAA2 108.886 1.50 -TIL HAA1 CAA HAA2 107.667 2.49 -TIL CAA CC5 CC4 121.220 1.50 -TIL CAA CC5 CC6 120.355 2.01 -TIL CC4 CC5 CC6 118.424 1.50 -TIL CC5 CC6 CC1 120.336 1.83 -TIL CC5 CC6 HC6 119.976 1.50 -TIL CC1 CC6 HC6 119.688 1.50 -TIL CC6 CC1 CC2 119.899 1.61 -TIL CC6 CC1 OA 120.064 2.94 -TIL CC2 CC1 OA 120.037 3.00 -TIL CC1 CC2 CC3 119.781 1.78 -TIL CC1 CC2 NB 118.146 3.00 -TIL CC3 CC2 NB 122.073 3.00 -TIL CC2 CC3 CC4 120.230 1.50 -TIL CC2 CC3 HC3 119.663 1.50 -TIL CC4 CC3 HC3 120.110 1.50 -TIL CC5 CC4 CC3 121.326 1.50 -TIL CC5 CC4 HC4 119.384 1.50 -TIL CC3 CC4 HC4 119.290 1.50 -TIL CC2 NB CB 121.122 3.00 -TIL OB CB2 CB3 121.312 2.94 -TIL OB CB2 CB1 121.741 2.77 -TIL CB3 CB2 CB1 116.947 1.50 -TIL CB2 CB1 CB6 119.568 2.74 -TIL CB2 CB1 CB 120.236 3.00 -TIL CB6 CB1 CB 120.197 1.50 -TIL NB CB CB1 121.984 1.50 -TIL NB CB HB 119.262 1.79 -TIL CB1 CB HB 118.753 1.73 -TIL CB2 CB3 CB4 121.008 1.50 -TIL CB2 CB3 HB3 119.081 1.50 -TIL CB4 CB3 HB3 119.911 1.50 -TIL CB3 CB4 CB5 120.755 1.50 -TIL CB3 CB4 HB4 119.428 1.50 -TIL CB5 CB4 HB4 119.818 1.50 -TIL CB4 CB5 CB6 120.298 1.50 -TIL CB4 CB5 HB5 119.906 1.50 -TIL CB6 CB5 HB5 119.796 1.50 -TIL CB1 CB6 CB5 121.425 1.50 -TIL CB1 CB6 HB6 119.072 1.50 -TIL CB5 CB6 HB6 119.503 1.50 -TIL OB CR OA 173.398 4.178 -TIL OB CR NB 91.106 4.323 -TIL OA CR NB 91.106 4.323 +TIL CR OA CC1 109.47 5.0 +TIL CR OB CB2 109.47 5.0 +TIL CR NB CC2 119.4390 5.0 +TIL CR NB CB 119.4390 5.0 +TIL O2A CGA O1A 124.239 1.82 +TIL O2A CGA CBA 117.880 1.50 +TIL O1A CGA CBA 117.880 1.50 +TIL CGA CBA CAA 112.080 1.50 +TIL CGA CBA HBA1 108.863 1.50 +TIL CGA CBA HBA2 108.863 1.50 +TIL CAA CBA HBA1 109.093 1.50 +TIL CAA CBA HBA2 109.093 1.50 +TIL HBA1 CBA HBA2 108.187 3.00 +TIL CBA CAA CC5 112.888 3.00 +TIL CBA CAA HAA1 108.914 1.53 +TIL CBA CAA HAA2 108.914 1.53 +TIL CC5 CAA HAA1 108.886 1.50 +TIL CC5 CAA HAA2 108.886 1.50 +TIL HAA1 CAA HAA2 107.667 2.49 +TIL CAA CC5 CC4 121.220 1.50 +TIL CAA CC5 CC6 120.355 2.01 +TIL CC4 CC5 CC6 118.424 1.50 +TIL CC5 CC6 CC1 120.336 1.83 +TIL CC5 CC6 HC6 119.976 1.50 +TIL CC1 CC6 HC6 119.688 1.50 +TIL CC6 CC1 CC2 119.899 1.61 +TIL CC6 CC1 OA 120.064 2.94 +TIL CC2 CC1 OA 120.037 3.00 +TIL CC1 CC2 CC3 119.781 1.78 +TIL CC1 CC2 NB 118.146 3.00 +TIL CC3 CC2 NB 122.073 3.00 +TIL CC2 CC3 CC4 120.230 1.50 +TIL CC2 CC3 HC3 119.663 1.50 +TIL CC4 CC3 HC3 120.110 1.50 +TIL CC5 CC4 CC3 121.326 1.50 +TIL CC5 CC4 HC4 119.384 1.50 +TIL CC3 CC4 HC4 119.290 1.50 +TIL CC2 NB CB 121.122 3.00 +TIL OB CB2 CB3 121.312 2.94 +TIL OB CB2 CB1 121.741 2.77 +TIL CB3 CB2 CB1 116.947 1.50 +TIL CB2 CB1 CB6 119.568 2.74 +TIL CB2 CB1 CB 120.236 3.00 +TIL CB6 CB1 CB 120.197 1.50 +TIL NB CB CB1 121.984 1.50 +TIL NB CB HB 119.262 1.79 +TIL CB1 CB HB 118.753 1.73 +TIL CB2 CB3 CB4 121.008 1.50 +TIL CB2 CB3 HB3 119.081 1.50 +TIL CB4 CB3 HB3 119.911 1.50 +TIL CB3 CB4 CB5 120.755 1.50 +TIL CB3 CB4 HB4 119.428 1.50 +TIL CB5 CB4 HB4 119.818 1.50 +TIL CB4 CB5 CB6 120.298 1.50 +TIL CB4 CB5 HB5 119.906 1.50 +TIL CB6 CB5 HB5 119.796 1.50 +TIL CB1 CB6 CB5 121.425 1.50 +TIL CB1 CB6 HB6 119.072 1.50 +TIL CB5 CB6 HB6 119.503 1.50 +TIL OB CR OA 173.4 4.18 +TIL OB CR NB 91.11 4.32 +TIL OA CR NB 91.11 4.32 loop_ _chem_comp_tor.comp_id @@ -265,43 +266,34 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TIL sp2_sp2_47 CB1 CB NB CC2 180.000 5.0 2 -TIL const_49 CB6 CB1 CB2 CB3 0.000 0.0 1 -TIL const_52 CB CB1 CB2 OB 0.000 0.0 1 -TIL const_sp2_sp2_1 CB1 CB2 CB3 CB4 0.000 0.0 1 -TIL const_sp2_sp2_4 OB CB2 CB3 HB3 0.000 0.0 1 -TIL sp2_sp2_53 NB CB CB1 CB2 180.000 5.0 2 -TIL sp2_sp2_56 HB CB CB1 CB6 180.000 5.0 2 -TIL const_17 CB2 CB1 CB6 CB5 0.000 0.0 1 -TIL const_20 CB CB1 CB6 HB6 0.000 0.0 1 -TIL const_sp2_sp2_5 CB2 CB3 CB4 CB5 0.000 0.0 1 -TIL const_sp2_sp2_8 HB3 CB3 CB4 HB4 0.000 0.0 1 -TIL const_sp2_sp2_9 CB3 CB4 CB5 CB6 0.000 0.0 1 -TIL const_12 HB4 CB4 CB5 HB5 0.000 0.0 1 -TIL const_13 CB4 CB5 CB6 CB1 0.000 0.0 1 -TIL const_16 HB5 CB5 CB6 HB6 0.000 0.0 1 -TIL sp2_sp3_2 O2A CGA CBA CAA 120.000 20.0 6 -TIL sp3_sp3_1 CC5 CAA CBA CGA 180.000 10.0 3 -TIL sp2_sp3_8 CC4 CC5 CAA CBA -90.000 20.0 6 -TIL const_21 CC3 CC4 CC5 CC6 0.000 0.0 1 -TIL const_24 HC4 CC4 CC5 CAA 0.000 0.0 1 -TIL const_41 CC4 CC5 CC6 CC1 0.000 0.0 1 -TIL const_44 CAA CC5 CC6 HC6 0.000 0.0 1 -TIL const_37 CC2 CC1 CC6 CC5 0.000 0.0 1 -TIL const_40 OA CC1 CC6 HC6 0.000 0.0 1 -TIL const_33 CC6 CC1 CC2 CC3 0.000 0.0 1 -TIL const_36 OA CC1 CC2 NB 0.000 0.0 1 -TIL sp2_sp2_45 CC1 CC2 NB CB 180.000 5.0 2 -TIL const_29 CC1 CC2 CC3 CC4 0.000 0.0 1 -TIL const_32 NB CC2 CC3 HC3 0.000 0.0 1 -TIL const_25 CC2 CC3 CC4 CC5 0.000 0.0 1 -TIL const_28 HC3 CC3 CC4 HC4 0.000 0.0 1 +TIL sp2_sp2_1 CB1 CB NB CC2 180.000 5.0 2 +TIL const_0 CB CB1 CB2 OB 0.000 0.0 1 +TIL const_1 OB CB2 CB3 CB4 180.000 0.0 1 +TIL sp2_sp2_2 NB CB CB1 CB2 180.000 5.0 2 +TIL const_2 CB CB1 CB6 CB5 180.000 0.0 1 +TIL const_3 CB2 CB3 CB4 CB5 0.000 0.0 1 +TIL const_4 CB3 CB4 CB5 CB6 0.000 0.0 1 +TIL const_5 CB4 CB5 CB6 CB1 0.000 0.0 1 +TIL sp2_sp3_1 O2A CGA CBA CAA 120.000 20.0 6 +TIL sp3_sp3_1 CC5 CAA CBA CGA 180.000 10.0 3 +TIL sp2_sp3_2 CC4 CC5 CAA CBA -90.000 20.0 6 +TIL const_6 CC3 CC4 CC5 CAA 180.000 0.0 1 +TIL const_7 CAA CC5 CC6 CC1 180.000 0.0 1 +TIL const_8 OA CC1 CC6 CC5 180.000 0.0 1 +TIL const_9 OA CC1 CC2 NB 0.000 0.0 1 +TIL sp2_sp2_3 CC1 CC2 NB CB 180.000 5.0 2 +TIL const_10 NB CC2 CC3 CC4 180.000 0.0 1 +TIL const_11 CC2 CC3 CC4 CC5 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +TIL plan-5 CR 0.060 +TIL plan-5 NB 0.060 +TIL plan-5 CC2 0.060 +TIL plan-5 CB 0.060 TIL plan-1 CAA 0.020 TIL plan-1 CC1 0.020 TIL plan-1 CC2 0.020 @@ -358,14 +350,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -TIL acedrg 290 "dictionary generator" -TIL acedrg_database 12 "data source" -TIL rdkit 2019.09.1 "Chemoinformatics tool" -TIL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TIL servalcat 0.4.62 'optimization tool' +TIL acedrg 311 'dictionary generator' +TIL 'acedrg_database' 12 'data source' +TIL rdkit 2019.09.1 'Chemoinformatics tool' +TIL servalcat 0.4.93 'optimization tool' +TIL metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TMV.cif b/t/TMV.cif index 85271bf80b..cfff7582a4 100644 --- a/t/TMV.cif +++ b/t/TMV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level TMV TMV THIAMINE-PHOSPHOVANADATE NON-POLYMER 46 26 . data_comp_TMV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,53 +20,53 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TMV VB VB V V 5.00 61.189 4.685 10.976 -TMV O2A O2A O O 0 62.224 3.171 8.434 -TMV PA PA P P 0 62.566 2.350 9.671 -TMV O1A O1A O OP -1 63.884 1.603 9.527 -TMV O3A O3A O OP -1 62.515 3.171 10.952 -TMV O4B O4B O O -1 62.234 5.641 10.147 -TMV O1B O1B O O -1 59.939 3.878 10.282 -TMV O3B O3B O O -1 60.048 6.300 11.279 -TMV O2B O2B O O -1 61.328 4.620 12.608 -TMV O7 O7 O O2 0 61.400 1.232 9.838 -TMV C7 C7 C CH2 0 61.172 0.289 8.791 -TMV C6 C6 C CH2 0 60.325 -0.839 9.336 -TMV C5 C5 C CR5 0 61.094 -1.778 10.229 -TMV C4 C4 C CR5 0 61.796 -2.902 9.930 -TMV CM4 CM4 C CH3 0 62.263 -3.354 8.572 -TMV N3 N3 N NR5 1 62.094 -3.641 11.124 -TMV C2 C2 C CR15 0 61.870 -2.971 12.246 -TMV S1 S1 S S2 0 61.141 -1.436 11.921 -TMV "C7'" C7' C CH2 0 62.617 -5.025 11.154 -TMV "C5'" C5' C CR6 0 61.575 -6.077 10.943 -TMV "C4'" C4' C CR6 0 61.494 -6.938 9.819 -TMV "N4'" N4' N NH2 0 62.342 -6.911 8.777 -TMV "N3'" N3' N NRD6 0 60.510 -7.869 9.734 -TMV "C2'" C2' C CR6 0 59.625 -7.977 10.710 -TMV CM2 CM2 C CH3 0 58.560 -9.016 10.574 -TMV "N1'" N1' N NRD6 0 59.629 -7.204 11.817 -TMV "C6'" C6' C CR16 0 60.601 -6.279 11.909 -TMV H4B H4B H H 0 61.800 6.097 9.553 -TMV H1B H1B H H 0 59.228 3.970 10.769 -TMV H3B H3B H H 0 59.417 6.108 11.841 -TMV H2B H2B H H 0 60.587 4.331 12.951 -TMV H6 H6 H H 0 60.713 0.721 8.048 -TMV H7 H7 H H 0 62.021 -0.061 8.465 -TMV H8 H8 H H 0 59.941 -1.338 8.587 -TMV H9 H9 H H 0 59.584 -0.457 9.849 -TMV H12 H12 H H 0 63.185 -3.649 8.617 -TMV H13 H13 H H 0 62.197 -2.629 7.935 -TMV H14 H14 H H 0 61.707 -4.090 8.275 -TMV H16 H16 H H 0 62.055 -3.282 13.126 -TMV H18 H18 H H 0 62.994 -5.197 12.041 -TMV H19 H19 H H 0 63.350 -5.109 10.514 -TMV H20 H20 H H 0 62.224 -7.475 8.117 -TMV H21 H21 H H 0 63.014 -6.361 8.716 -TMV H22 H22 H H 0 58.279 -9.309 11.453 -TMV H23 H23 H H 0 58.907 -9.774 10.079 -TMV H24 H24 H H 0 57.802 -8.642 10.101 -TMV H25 H25 H H 0 60.597 -5.724 12.714 +TMV VB VB V V 5.00 60.566 4.973 10.992 +TMV O2A O2A O O 0 61.516 3.341 8.514 +TMV PA PA P P 0 61.923 2.573 9.765 +TMV O1A O1A O OP -1 63.286 1.912 9.618 +TMV O3A O3A O OP -1 61.833 3.411 11.035 +TMV O4B O4B O O -1 61.649 5.862 10.139 +TMV O1B O1B O O -1 59.290 4.163 10.351 +TMV O3B O3B O O -1 59.474 6.633 11.227 +TMV O2B O2B O O -1 60.693 4.969 12.627 +TMV O7 O7 O O2 0 60.842 1.378 9.969 +TMV C7 C7 C CH2 0 60.655 0.407 8.936 +TMV C6 C6 C CH2 0 59.938 -0.786 9.520 +TMV C5 C5 C CR5 0 60.869 -1.817 10.109 +TMV C4 C4 C CR5 0 61.287 -3.005 9.597 +TMV CM4 CM4 C CH3 0 60.913 -3.622 8.287 +TMV N3 N3 N NR5 1 62.158 -3.660 10.490 +TMV C2 C2 C CR15 0 62.392 -2.987 11.598 +TMV S1 S1 S S2 0 61.567 -1.532 11.657 +TMV "C7'" C7' C CH2 0 62.808 -5.002 10.229 +TMV "C5'" C5' C CR6 0 61.940 -6.198 10.489 +TMV "C4'" C4' C CR6 0 61.914 -7.369 9.689 +TMV "N4'" N4' N NH2 0 62.649 -7.545 8.578 +TMV "N3'" N3' N NRD6 0 61.102 -8.409 10.008 +TMV "C2'" C2' C CR6 0 60.339 -8.337 11.084 +TMV CM2 CM2 C CH3 0 59.464 -9.506 11.399 +TMV "N1'" N1' N NRD6 0 60.304 -7.269 11.909 +TMV "C6'" C6' C CR16 0 61.105 -6.234 11.600 +TMV H4B H4B H H 0 61.235 6.316 9.529 +TMV H1B H1B H H 0 58.582 4.316 10.826 +TMV H3B H3B H H 0 58.848 6.489 11.807 +TMV H2B H2B H H 0 59.945 4.704 12.975 +TMV H6 H6 H H 0 60.126 0.791 8.212 +TMV H7 H7 H H 0 61.518 0.135 8.573 +TMV H8 H8 H H 0 59.367 -1.179 8.829 +TMV H9 H9 H H 0 59.350 -0.478 10.242 +TMV H12 H12 H H 0 61.712 -3.844 7.786 +TMV H13 H13 H H 0 60.375 -3.016 7.759 +TMV H14 H14 H H 0 60.405 -4.430 8.450 +TMV H16 H16 H H 0 62.956 -3.306 12.280 +TMV H18 H18 H H 0 63.571 -5.102 10.834 +TMV H19 H19 H H 0 63.162 -5.012 9.318 +TMV H20 H20 H H 0 62.557 -8.287 8.119 +TMV H21 H21 H H 0 63.232 -6.968 8.287 +TMV H22 H22 H H 0 59.307 -9.546 12.354 +TMV H23 H23 H H 0 59.898 -10.324 11.111 +TMV H24 H24 H H 0 58.618 -9.410 10.937 +TMV H25 H25 H H 0 61.063 -5.473 12.211 loop_ _chem_comp_acedrg.comp_id @@ -130,33 +129,33 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TMV O1B VB SING n 1.64 0.03 1.64 0.03 -TMV O3A VB SING n 2.0 0.04 2.0 0.04 -TMV O3B VB SING n 2.0 0.04 2.0 0.04 -TMV VB O4B SING n 1.64 0.03 1.64 0.03 -TMV VB O2B SING n 1.64 0.03 1.64 0.03 -TMV C4 CM4 SINGLE n 1.493 0.0122 1.493 0.0122 +TMV O1B VB SINGLE n 1.64 0.03 1.64 0.03 +TMV O3A VB SINGLE n 2.0 0.04 2.0 0.04 +TMV O3B VB SINGLE n 2.0 0.04 2.0 0.04 +TMV VB O4B SINGLE n 1.64 0.03 1.64 0.03 +TMV VB O2B SINGLE n 1.64 0.03 1.64 0.03 +TMV C4 CM4 SINGLE n 1.489 0.0100 1.489 0.0100 TMV O2A PA DOUBLE n 1.521 0.0200 1.521 0.0200 TMV "C4'" "N4'" SINGLE n 1.339 0.0100 1.339 0.0100 -TMV C7 C6 SINGLE n 1.510 0.0129 1.510 0.0129 +TMV C7 C6 SINGLE n 1.506 0.0135 1.506 0.0135 TMV O7 C7 SINGLE n 1.422 0.0193 1.422 0.0193 -TMV C6 C5 SINGLE n 1.503 0.0100 1.503 0.0100 -TMV C5 C4 DOUBLE n 1.351 0.0100 1.351 0.0100 -TMV C4 N3 SINGLE n 1.363 0.0200 1.363 0.0200 +TMV C6 C5 SINGLE n 1.506 0.0100 1.506 0.0100 +TMV C5 C4 DOUBLE y 1.351 0.0100 1.351 0.0100 +TMV C4 N3 SINGLE y 1.398 0.0107 1.398 0.0107 TMV "C4'" "N3'" DOUBLE y 1.353 0.0143 1.353 0.0143 TMV "C5'" "C4'" SINGLE y 1.410 0.0100 1.410 0.0100 TMV PA O1A SINGLE n 1.521 0.0200 1.521 0.0200 TMV PA O7 SINGLE n 1.620 0.0143 1.620 0.0143 TMV PA O3A SINGLE n 1.521 0.0200 1.521 0.0200 TMV "N3'" "C2'" SINGLE y 1.323 0.0158 1.323 0.0158 -TMV N3 "C7'" SINGLE n 1.466 0.0122 1.466 0.0122 +TMV N3 "C7'" SINGLE n 1.484 0.0200 1.484 0.0200 TMV "C7'" "C5'" SINGLE n 1.487 0.0134 1.487 0.0134 -TMV C5 S1 SINGLE n 1.742 0.0152 1.742 0.0152 -TMV N3 C2 DOUBLE n 1.319 0.0100 1.319 0.0100 +TMV C5 S1 SINGLE y 1.722 0.0100 1.722 0.0100 +TMV N3 C2 DOUBLE y 1.316 0.0100 1.316 0.0100 TMV "C5'" "C6'" DOUBLE y 1.384 0.0145 1.384 0.0145 TMV "C2'" CM2 SINGLE n 1.493 0.0100 1.493 0.0100 TMV "C2'" "N1'" DOUBLE y 1.353 0.0138 1.353 0.0138 -TMV C2 S1 SINGLE n 1.742 0.0152 1.742 0.0152 +TMV C2 S1 SINGLE y 1.677 0.0100 1.677 0.0100 TMV "N1'" "C6'" SINGLE y 1.346 0.0100 1.346 0.0100 TMV O4B H4B SINGLE n 0.972 0.0180 0.866 0.0200 TMV O1B H1B SINGLE n 0.972 0.0180 0.866 0.0200 @@ -164,12 +163,12 @@ TMV O3B H3B SINGLE n 0.972 0.0180 0.866 0.0200 TMV O2B H2B SINGLE n 0.972 0.0180 0.866 0.0200 TMV C7 H6 SINGLE n 1.092 0.0100 0.975 0.0100 TMV C7 H7 SINGLE n 1.092 0.0100 0.975 0.0100 -TMV C6 H8 SINGLE n 1.092 0.0100 0.979 0.0100 -TMV C6 H9 SINGLE n 1.092 0.0100 0.979 0.0100 +TMV C6 H8 SINGLE n 1.092 0.0100 0.980 0.0191 +TMV C6 H9 SINGLE n 1.092 0.0100 0.980 0.0191 TMV CM4 H12 SINGLE n 1.092 0.0100 0.969 0.0149 TMV CM4 H13 SINGLE n 1.092 0.0100 0.969 0.0149 TMV CM4 H14 SINGLE n 1.092 0.0100 0.969 0.0149 -TMV C2 H16 SINGLE n 1.085 0.0150 0.950 0.0200 +TMV C2 H16 SINGLE n 1.085 0.0150 0.941 0.0200 TMV "C7'" H18 SINGLE n 1.092 0.0100 0.979 0.0119 TMV "C7'" H19 SINGLE n 1.092 0.0100 0.979 0.0119 TMV "N4'" H20 SINGLE n 1.013 0.0120 0.875 0.0200 @@ -210,25 +209,25 @@ TMV C7 C6 H9 108.890 1.50 TMV C5 C6 H8 108.851 3.00 TMV C5 C6 H9 108.851 3.00 TMV H8 C6 H9 107.712 1.51 -TMV C6 C5 C4 127.390 1.50 -TMV C6 C5 S1 117.098 3.00 -TMV C4 C5 S1 115.512 3.00 -TMV CM4 C4 C5 128.132 1.50 -TMV CM4 C4 N3 120.383 1.50 -TMV C5 C4 N3 111.485 1.87 +TMV C6 C5 C4 128.299 1.50 +TMV C6 C5 S1 120.911 1.50 +TMV C4 C5 S1 110.790 1.50 +TMV CM4 C4 C5 128.148 1.50 +TMV CM4 C4 N3 120.398 1.50 +TMV C5 C4 N3 111.454 1.87 TMV C4 CM4 H12 109.753 2.59 TMV C4 CM4 H13 109.753 2.59 TMV C4 CM4 H14 109.753 2.59 TMV H12 CM4 H13 109.379 1.50 TMV H12 CM4 H14 109.379 1.50 TMV H13 CM4 H14 109.379 1.50 -TMV C4 N3 "C7'" 122.439 1.50 -TMV C4 N3 C2 114.140 1.50 -TMV "C7'" N3 C2 123.421 1.50 -TMV N3 C2 S1 112.272 2.85 -TMV N3 C2 H16 124.319 3.00 -TMV S1 C2 H16 123.409 3.00 -TMV C5 S1 C2 109.471 3.00 +TMV C4 N3 "C7'" 122.422 1.50 +TMV C4 N3 C2 114.174 1.50 +TMV "C7'" N3 C2 123.405 1.50 +TMV N3 C2 S1 112.174 1.50 +TMV N3 C2 H16 123.018 3.00 +TMV S1 C2 H16 124.809 3.00 +TMV C5 S1 C2 91.409 1.50 TMV N3 "C7'" "C5'" 113.406 1.50 TMV N3 "C7'" H18 109.019 1.50 TMV N3 "C7'" H19 109.019 1.50 @@ -258,16 +257,16 @@ TMV "C2'" "N1'" "C6'" 117.161 3.00 TMV "C5'" "C6'" "N1'" 123.503 1.50 TMV "C5'" "C6'" H25 119.845 3.00 TMV "N1'" "C6'" H25 116.652 3.00 -TMV O3A VB O4B 90.478 6.018 -TMV O3A VB O2B 90.478 6.018 -TMV O3A VB O3B 165.064 6.072 -TMV O3A VB O1B 90.478 6.018 -TMV O4B VB O2B 119.941 9.227 -TMV O4B VB O3B 90.478 6.018 -TMV O4B VB O1B 119.941 9.227 -TMV O2B VB O3B 90.478 6.018 -TMV O2B VB O1B 119.941 9.227 -TMV O3B VB O1B 90.478 6.018 +TMV O3A VB O4B 90.48 6.02 +TMV O3A VB O2B 90.48 6.02 +TMV O3A VB O3B 165.06 6.07 +TMV O3A VB O1B 90.48 6.02 +TMV O4B VB O2B 119.94 9.23 +TMV O4B VB O3B 90.48 6.02 +TMV O4B VB O1B 119.94 9.23 +TMV O2B VB O3B 90.48 6.02 +TMV O2B VB O1B 119.94 9.23 +TMV O3B VB O1B 90.48 6.02 loop_ _chem_comp_tor.comp_id @@ -279,30 +278,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TMV sp2_sp3_10 C4 C5 C6 C7 -90.000 20.0 6 -TMV sp2_sp2_13 N3 C4 C5 S1 0.000 5.0 1 -TMV sp2_sp2_16 CM4 C4 C5 C6 0.000 5.0 1 -TMV sp2_sp3_3 C5 C4 CM4 H12 150.000 20.0 6 -TMV sp2_sp2_17 C5 C4 N3 C2 0.000 5.0 1 -TMV sp2_sp2_20 CM4 C4 N3 "C7'" 0.000 5.0 1 -TMV sp2_sp2_21 S1 C2 N3 C4 0.000 5.0 1 -TMV sp2_sp2_24 H16 C2 N3 "C7'" 0.000 5.0 1 -TMV sp2_sp3_16 C4 N3 "C7'" "C5'" -90.000 20.0 6 -TMV sp2_sp3_22 "C4'" "C5'" "C7'" N3 -90.000 20.0 6 -TMV const_sp2_sp2_1 "N3'" "C4'" "C5'" "C6'" 0.000 0.0 1 -TMV const_sp2_sp2_4 "N4'" "C4'" "C5'" "C7'" 0.000 0.0 1 -TMV const_29 "C4'" "C5'" "C6'" "N1'" 0.000 0.0 1 -TMV const_32 "C7'" "C5'" "C6'" H25 0.000 0.0 1 -TMV sp2_sp2_25 "C5'" "C4'" "N4'" H20 180.000 5.0 2 -TMV sp2_sp2_28 "N3'" "C4'" "N4'" H21 180.000 5.0 2 -TMV const_sp2_sp2_5 "C5'" "C4'" "N3'" "C2'" 0.000 0.0 1 -TMV sp3_sp3_15 C7 O7 PA O2A 60.000 10.0 3 -TMV const_sp2_sp2_7 "N1'" "C2'" "N3'" "C4'" 0.000 0.0 1 -TMV sp2_sp3_29 "N3'" "C2'" CM2 H22 150.000 20.0 6 -TMV const_sp2_sp2_9 "N3'" "C2'" "N1'" "C6'" 0.000 0.0 1 -TMV const_11 "C5'" "C6'" "N1'" "C2'" 0.000 0.0 1 -TMV sp3_sp3_10 C6 C7 O7 PA 180.000 10.0 3 -TMV sp3_sp3_1 C5 C6 C7 O7 180.000 10.0 3 +TMV sp2_sp3_1 C4 C5 C6 C7 -90.000 20.0 6 +TMV const_0 CM4 C4 C5 C6 0.000 0.0 1 +TMV const_1 C6 C5 S1 C2 180.000 0.0 1 +TMV sp2_sp3_2 C5 C4 CM4 H12 150.000 20.0 6 +TMV const_2 CM4 C4 N3 "C7'" 0.000 0.0 1 +TMV const_3 S1 C2 N3 "C7'" 180.000 0.0 1 +TMV sp2_sp3_3 C4 N3 "C7'" "C5'" -90.000 20.0 6 +TMV const_4 N3 C2 S1 C5 0.000 0.0 1 +TMV sp2_sp3_4 "C4'" "C5'" "C7'" N3 -90.000 20.0 6 +TMV const_5 "N4'" "C4'" "C5'" "C7'" 0.000 0.0 1 +TMV const_6 "C7'" "C5'" "C6'" "N1'" 180.000 0.0 1 +TMV sp2_sp2_1 "N3'" "C4'" "N4'" H20 0.000 5.0 2 +TMV const_7 "N4'" "C4'" "N3'" "C2'" 180.000 0.0 1 +TMV sp3_sp3_1 C7 O7 PA O2A 60.000 10.0 3 +TMV const_8 CM2 "C2'" "N3'" "C4'" 180.000 0.0 1 +TMV sp2_sp3_5 "N3'" "C2'" CM2 H22 150.000 20.0 6 +TMV const_9 CM2 "C2'" "N1'" "C6'" 180.000 0.0 1 +TMV const_10 "C5'" "C6'" "N1'" "C2'" 0.000 0.0 1 +TMV sp3_sp3_2 C6 C7 O7 PA 180.000 10.0 3 +TMV sp3_sp3_3 C5 C6 C7 O7 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -319,36 +314,29 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -TMV plan-1 "C2'" 0.020 -TMV plan-1 "C4'" 0.020 -TMV plan-1 "C5'" 0.020 -TMV plan-1 "C6'" 0.020 +TMV plan-1 C2 0.020 +TMV plan-1 C4 0.020 +TMV plan-1 C5 0.020 +TMV plan-1 C6 0.020 TMV plan-1 "C7'" 0.020 -TMV plan-1 CM2 0.020 -TMV plan-1 H25 0.020 -TMV plan-1 "N1'" 0.020 -TMV plan-1 "N3'" 0.020 -TMV plan-1 "N4'" 0.020 -TMV plan-2 C4 0.020 -TMV plan-2 C5 0.020 -TMV plan-2 C6 0.020 -TMV plan-2 S1 0.020 -TMV plan-3 C4 0.020 -TMV plan-3 C5 0.020 -TMV plan-3 CM4 0.020 -TMV plan-3 N3 0.020 -TMV plan-4 C2 0.020 -TMV plan-4 C4 0.020 -TMV plan-4 "C7'" 0.020 -TMV plan-4 N3 0.020 -TMV plan-5 C2 0.020 -TMV plan-5 H16 0.020 -TMV plan-5 N3 0.020 -TMV plan-5 S1 0.020 -TMV plan-6 "C4'" 0.020 -TMV plan-6 H20 0.020 -TMV plan-6 H21 0.020 -TMV plan-6 "N4'" 0.020 +TMV plan-1 CM4 0.020 +TMV plan-1 H16 0.020 +TMV plan-1 N3 0.020 +TMV plan-1 S1 0.020 +TMV plan-2 "C2'" 0.020 +TMV plan-2 "C4'" 0.020 +TMV plan-2 "C5'" 0.020 +TMV plan-2 "C6'" 0.020 +TMV plan-2 "C7'" 0.020 +TMV plan-2 CM2 0.020 +TMV plan-2 H25 0.020 +TMV plan-2 "N1'" 0.020 +TMV plan-2 "N3'" 0.020 +TMV plan-2 "N4'" 0.020 +TMV plan-3 "C4'" 0.020 +TMV plan-3 H20 0.020 +TMV plan-3 H21 0.020 +TMV plan-3 "N4'" 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -372,14 +360,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -TMV acedrg 290 "dictionary generator" -TMV acedrg_database 12 "data source" -TMV rdkit 2019.09.1 "Chemoinformatics tool" -TMV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TMV servalcat 0.4.62 'optimization tool' +TMV acedrg 311 'dictionary generator' +TMV 'acedrg_database' 12 'data source' +TMV rdkit 2019.09.1 'Chemoinformatics tool' +TMV servalcat 0.4.93 'optimization tool' +TMV metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TPT.cif b/t/TPT.cif index 7a8e913a10..f920065891 100644 --- a/t/TPT.cif +++ b/t/TPT.cif @@ -20,36 +20,36 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TPT PT1 PT1 PT PT 0.00 7.660 14.978 13.250 -TPT N1 N1 N NRD6 0 8.706 13.221 13.391 -TPT N2 N2 N NRD6 0 7.486 14.254 11.432 -TPT N3 N3 N NRD6 0 6.539 16.424 12.325 -TPT C1 C1 C CR16 0 9.326 12.754 14.484 -TPT C2 C2 C CR16 0 10.017 11.565 14.517 -TPT C3 C3 C CR16 0 10.078 10.811 13.370 -TPT C4 C4 C CR16 0 9.451 11.263 12.228 -TPT C5 C5 C CR6 0 8.770 12.477 12.269 -TPT C6 C6 C CR6 0 8.050 13.086 11.117 -TPT C7 C7 C CR16 0 7.946 12.539 9.834 -TPT C8 C8 C CR16 0 7.239 13.236 8.876 -TPT C9 C9 C CR16 0 6.655 14.444 9.200 -TPT C10 C10 C CR6 0 6.801 14.927 10.504 -TPT C11 C11 C CR6 0 6.243 16.205 11.028 -TPT C12 C12 C CR16 0 5.487 17.106 10.283 -TPT C13 C13 C CR16 0 5.029 18.256 10.892 -TPT C14 C14 C CR16 0 5.327 18.484 12.213 -TPT C15 C15 C CR16 0 6.079 17.550 12.887 -TPT H1 H1 H H 0 9.283 13.272 15.272 -TPT H2 H2 H H 0 10.438 11.275 15.309 -TPT H3 H3 H H 0 10.545 9.991 13.363 -TPT H4 H4 H H 0 9.486 10.755 11.435 -TPT H7 H7 H H 0 8.349 11.713 9.625 -TPT H8 H8 H H 0 7.154 12.888 8.002 -TPT H9 H9 H H 0 6.170 14.928 8.554 -TPT H12 H12 H H 0 5.290 16.938 9.377 -TPT H13 H13 H H 0 4.516 18.879 10.404 -TPT H14 H14 H H 0 5.025 19.264 12.649 -TPT H15 H15 H H 0 6.284 17.707 13.795 +TPT PT1 PT1 PT PT 0.00 7.614 14.931 13.231 +TPT N1 N1 N NRD6 1 8.689 13.189 13.353 +TPT N2 N2 N NRD6 1 7.528 14.270 11.383 +TPT N3 N3 N NRD6 1 6.501 16.387 12.312 +TPT C1 C1 C CR16 0 9.272 12.695 14.454 +TPT C2 C2 C CR16 0 9.983 11.517 14.473 +TPT C3 C3 C CR16 0 10.105 10.805 13.305 +TPT C4 C4 C CR16 0 9.516 11.287 12.154 +TPT C5 C5 C CR6 0 8.812 12.487 12.210 +TPT C6 C6 C CR6 0 8.128 13.124 11.050 +TPT C7 C7 C CR16 0 8.088 12.623 9.746 +TPT C8 C8 C CR16 0 7.407 13.341 8.784 +TPT C9 C9 C CR16 0 6.787 14.525 9.127 +TPT C10 C10 C CR6 0 6.870 14.963 10.451 +TPT C11 C11 C CR6 0 6.265 16.210 10.998 +TPT C12 C12 C CR16 0 5.523 17.125 10.253 +TPT C13 C13 C CR16 0 5.017 18.243 10.883 +TPT C14 C14 C CR16 0 5.255 18.428 12.223 +TPT C15 C15 C CR16 0 5.996 17.483 12.894 +TPT H1 H1 H H 0 9.188 13.184 15.257 +TPT H2 H2 H H 0 10.377 11.206 15.272 +TPT H3 H3 H H 0 10.587 9.995 13.288 +TPT H4 H4 H H 0 9.593 10.808 11.346 +TPT H7 H7 H H 0 8.516 11.813 9.524 +TPT H8 H8 H H 0 7.366 13.023 7.895 +TPT H9 H9 H H 0 6.319 15.024 8.478 +TPT H12 H12 H H 0 5.366 16.986 9.334 +TPT H13 H13 H H 0 4.512 18.874 10.397 +TPT H14 H14 H H 0 4.919 19.185 12.673 +TPT H15 H15 H H 0 6.160 17.610 13.815 loop_ _chem_comp_tree.comp_id @@ -137,9 +137,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TPT PT1 N1 SING n 2.01 0.03 2.01 0.03 -TPT PT1 N2 SING n 1.97 0.02 1.97 0.02 -TPT PT1 N3 SING n 2.01 0.03 2.01 0.03 +TPT PT1 N1 SINGLE n 2.01 0.03 2.01 0.03 +TPT PT1 N2 SINGLE n 1.97 0.02 1.97 0.02 +TPT PT1 N3 SINGLE n 2.01 0.03 2.01 0.03 TPT N1 C1 DOUBLE y 1.341 0.0174 1.341 0.0174 TPT N1 C5 SINGLE y 1.344 0.0153 1.344 0.0153 TPT N2 C6 DOUBLE y 1.341 0.0100 1.341 0.0100 @@ -233,9 +233,9 @@ TPT C15 C14 H14 120.683 1.50 TPT N3 C15 C14 123.665 1.50 TPT N3 C15 H15 117.868 1.86 TPT C14 C15 H15 118.470 1.50 -TPT N1 PT1 N2 84.765 8.004 -TPT N1 PT1 N3 170.041 8.75 -TPT N2 PT1 N3 84.765 8.004 +TPT N1 PT1 N2 84.77 8.0 +TPT N1 PT1 N3 170.04 8.75 +TPT N2 PT1 N3 84.77 8.0 loop_ _chem_comp_tor.comp_id @@ -273,6 +273,18 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +TPT plan-4 PT1 0.060 +TPT plan-4 N1 0.060 +TPT plan-4 C1 0.060 +TPT plan-4 C5 0.060 +TPT plan-5 PT1 0.060 +TPT plan-5 N2 0.060 +TPT plan-5 C6 0.060 +TPT plan-5 C10 0.060 +TPT plan-6 PT1 0.060 +TPT plan-6 N3 0.060 +TPT plan-6 C11 0.060 +TPT plan-6 C15 0.060 TPT plan-1 C1 0.020 TPT plan-1 C2 0.020 TPT plan-1 C3 0.020 @@ -336,8 +348,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -TPT acedrg 300 'dictionary generator' +TPT acedrg 311 'dictionary generator' TPT 'acedrg_database' 12 'data source' TPT rdkit 2019.09.1 'Chemoinformatics tool' -TPT servalcat 0.4.88 'optimization tool' -TPT metalCoord 0.1.47 'metal coordination analysis' +TPT servalcat 0.4.93 'optimization tool' +TPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/t/TZ6.cif b/t/TZ6.cif index 2318f2ad5b..227c7617fd 100644 --- a/t/TZ6.cif +++ b/t/TZ6.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level TZ6 TZ6 . NON-POLYMER 43 25 . data_comp_TZ6 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -TZ6 RU1 RU1 RU RU 3.00 -1.235 -17.769 12.232 -TZ6 RU2 RU2 RU RU 3.00 -2.171 -17.088 13.508 -TZ6 C11 C11 C CR6 0 0.002 -21.670 16.930 -TZ6 C12 C12 C CR16 0 -1.218 -22.117 16.513 -TZ6 C13 C13 C CR16 0 -2.026 -21.262 15.790 -TZ6 F1 F1 F F 0 -2.595 -24.758 10.285 -TZ6 F2 F2 F F 0 0.793 -22.516 17.645 -TZ6 O3 O3 O OC -1 -1.537 -16.518 10.553 -TZ6 O1 O1 O OC -1 0.397 -17.211 13.565 -TZ6 O2 O2 O OC -1 -0.980 -15.559 14.303 -TZ6 O4 O4 O OC -1 -3.465 -16.543 11.749 -TZ6 N1 N1 N N -1 -2.384 -19.687 12.394 -TZ6 N2 N2 N N -1 -2.357 -19.032 14.756 -TZ6 C2 C2 C CR6 0 -2.438 -20.968 11.852 -TZ6 C3 C3 C CR16 0 -3.487 -21.344 11.004 -TZ6 C4 C4 C CR16 0 -3.537 -22.621 10.481 -TZ6 C7 C7 C CR16 0 -1.447 -21.904 12.159 -TZ6 C1 C1 C CH2 0 -3.197 -19.309 13.570 -TZ6 C6 C6 C CR16 0 -1.504 -23.179 11.629 -TZ6 C5 C5 C CR6 0 -2.545 -23.502 10.806 -TZ6 C8 C8 C CR6 0 -1.591 -19.958 15.481 -TZ6 C10 C10 C CR16 0 0.464 -20.413 16.663 -TZ6 C9 C9 C CR16 0 -0.334 -19.550 15.938 -TZ6 C15 C15 C CH1 0 0.356 -15.843 13.941 -TZ6 C16 C16 C CH1 0 -2.768 -15.846 10.732 -TZ6 C14 C14 C CH3 0 -2.605 -14.420 11.036 -TZ6 C17 C17 C CH3 0 0.857 -14.946 12.895 -TZ6 H1 H1 H H 0 -1.505 -22.990 16.716 -TZ6 H2 H2 H H 0 -2.869 -21.558 15.496 -TZ6 H7 H7 H H 0 -4.162 -20.725 10.794 -TZ6 H8 H8 H H 0 -4.239 -22.878 9.910 -TZ6 H9 H9 H H 0 -0.738 -21.665 12.728 -TZ6 H10 H10 H H 0 -3.823 -20.036 13.780 -TZ6 H11 H11 H H 0 -3.733 -18.520 13.359 -TZ6 H12 H12 H H 0 -0.838 -23.812 11.831 -TZ6 H13 H13 H H 0 1.312 -20.140 16.967 -TZ6 H14 H14 H H 0 -0.029 -18.682 15.748 -TZ6 H3 H3 H H 0 0.914 -15.727 14.730 -TZ6 H4 H4 H H 0 -3.277 -15.921 9.906 -TZ6 H5 H5 H H 0 -3.480 -14.006 11.108 -TZ6 H6 H6 H H 0 -2.100 -13.994 10.325 -TZ6 H15 H15 H H 0 -2.129 -14.323 11.876 -TZ6 H16 H16 H H 0 0.330 -15.066 12.088 -TZ6 H17 H17 H H 0 1.787 -15.156 12.710 -TZ6 H18 H18 H H 0 0.785 -14.026 13.197 +TZ6 RU1 RU1 RU RU 3.00 1.187 1.247 0.201 +TZ6 RU2 RU2 RU RU 3.00 -1.186 1.246 0.201 +TZ6 C11 C11 C CR6 0 -4.489 -2.965 -0.009 +TZ6 C12 C12 C CR16 0 -4.372 -1.724 0.549 +TZ6 C13 C13 C CR16 0 -3.271 -0.953 0.233 +TZ6 F1 F1 F F 0 5.575 -3.722 0.305 +TZ6 F2 F2 F F 0 -5.577 -3.719 0.307 +TZ6 O3 O3 O OC -1 1.136 3.128 -0.821 +TZ6 O1 O1 O OC -1 1.138 1.175 2.337 +TZ6 O2 O2 O OC -1 -1.136 1.170 2.336 +TZ6 O4 O4 O OC -1 -1.134 3.128 -0.819 +TZ6 N1 N1 N N -1 1.214 -0.565 -0.888 +TZ6 N2 N2 N N -1 -1.216 -0.564 -0.890 +TZ6 C2 C2 C CR6 0 2.289 -1.436 -0.643 +TZ6 C3 C3 C CR16 0 3.272 -0.954 0.229 +TZ6 C4 C4 C CR16 0 4.373 -1.725 0.544 +TZ6 C7 C7 C CR16 0 2.453 -2.726 -1.188 +TZ6 C1 C1 C CH2 0 -0.001 -0.713 -1.728 +TZ6 C6 C6 C CR16 0 3.559 -3.487 -0.864 +TZ6 C5 C5 C CR6 0 4.487 -2.967 -0.009 +TZ6 C8 C8 C CR6 0 -2.292 -1.434 -0.645 +TZ6 C10 C10 C CR16 0 -3.565 -3.483 -0.868 +TZ6 C9 C9 C CR16 0 -2.458 -2.722 -1.192 +TZ6 C15 C15 C CH1 0 -0.001 1.856 2.828 +TZ6 C16 C16 C CH1 0 0.001 3.179 -1.663 +TZ6 C14 C14 C CH3 0 0.000 4.356 -2.538 +TZ6 C17 C17 C CH3 0 -0.002 1.962 4.290 +TZ6 H1 H1 H H 0 -5.030 -1.400 1.138 +TZ6 H2 H2 H H 0 -3.179 -0.098 0.610 +TZ6 H7 H7 H H 0 3.182 -0.097 0.604 +TZ6 H8 H8 H H 0 5.034 -1.399 1.130 +TZ6 H9 H9 H H 0 1.807 -3.074 -1.775 +TZ6 H10 H10 H H 0 -0.001 -1.588 -2.166 +TZ6 H11 H11 H H 0 0.000 -0.023 -2.426 +TZ6 H12 H12 H H 0 3.670 -4.348 -1.227 +TZ6 H13 H13 H H 0 -3.678 -4.342 -1.234 +TZ6 H14 H14 H H 0 -1.815 -3.069 -1.783 +TZ6 H3 H3 H H 0 -0.003 2.756 2.459 +TZ6 H4 H4 H H 0 0.000 2.385 -2.226 +TZ6 H5 H5 H H 0 -0.790 4.338 -3.102 +TZ6 H6 H6 H H 0 0.797 4.345 -3.093 +TZ6 H15 H15 H H 0 -0.007 5.161 -1.994 +TZ6 H16 H16 H H 0 0.785 2.452 4.578 +TZ6 H17 H17 H H 0 0.010 1.071 4.677 +TZ6 H18 H18 H H 0 -0.802 2.431 4.578 loop_ _chem_comp_acedrg.comp_id @@ -125,12 +124,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -TZ6 RU1 O1 SING n 2.14 0.08 2.14 0.08 -TZ6 RU1 O3 SING n 2.14 0.08 2.14 0.08 -TZ6 RU1 N1 SING n 2.1 0.1 2.1 0.1 -TZ6 O4 RU2 SING n 2.14 0.08 2.14 0.08 -TZ6 RU2 O2 SING n 2.14 0.08 2.14 0.08 -TZ6 RU2 N2 SING n 2.1 0.1 2.1 0.1 +TZ6 RU1 O1 SINGLE n 2.14 0.08 2.14 0.08 +TZ6 RU1 O3 SINGLE n 2.14 0.08 2.14 0.08 +TZ6 RU1 N1 SINGLE n 2.1 0.1 2.1 0.1 +TZ6 O4 RU2 SINGLE n 2.14 0.08 2.14 0.08 +TZ6 RU2 O2 SINGLE n 2.14 0.08 2.14 0.08 +TZ6 RU2 N2 SINGLE n 2.1 0.1 2.1 0.1 TZ6 F1 C5 SINGLE n 1.361 0.0124 1.361 0.0124 TZ6 C4 C5 SINGLE y 1.366 0.0127 1.366 0.0127 TZ6 C3 C4 DOUBLE y 1.381 0.0104 1.381 0.0104 @@ -181,84 +180,88 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -TZ6 RU1 O1 C15 109.47 5.0 -TZ6 RU1 O3 C16 109.47 5.0 -TZ6 RU2 O4 C16 109.47 5.0 -TZ6 RU2 O2 C15 109.47 5.0 -TZ6 C10 C11 C12 123.007 1.50 -TZ6 C10 C11 F2 118.496 1.50 -TZ6 C12 C11 F2 118.496 1.50 -TZ6 C13 C12 C11 118.715 1.50 -TZ6 C13 C12 H1 120.607 1.50 -TZ6 C11 C12 H1 120.679 1.50 -TZ6 C8 C13 C12 120.225 1.50 -TZ6 C8 C13 H2 119.814 1.50 -TZ6 C12 C13 H2 119.961 1.50 -TZ6 C2 N1 C1 121.881 3.00 -TZ6 C1 N2 C8 121.881 3.00 -TZ6 C3 C2 C7 119.113 1.62 -TZ6 C3 C2 N1 120.443 3.00 -TZ6 C7 C2 N1 120.443 3.00 -TZ6 C4 C3 C2 120.225 1.50 -TZ6 C4 C3 H7 119.961 1.50 -TZ6 C2 C3 H7 119.814 1.50 -TZ6 C5 C4 C3 118.715 1.50 -TZ6 C5 C4 H8 120.679 1.50 -TZ6 C3 C4 H8 120.607 1.50 -TZ6 C6 C7 C2 120.225 1.50 -TZ6 C6 C7 H9 119.961 1.50 -TZ6 C2 C7 H9 119.814 1.50 -TZ6 N1 C1 N2 111.808 3.00 -TZ6 N1 C1 H10 109.454 1.50 -TZ6 N1 C1 H11 109.454 1.50 -TZ6 N2 C1 H10 109.454 1.50 -TZ6 N2 C1 H11 109.454 1.50 -TZ6 H10 C1 H11 108.281 2.24 -TZ6 C5 C6 C7 118.715 1.50 -TZ6 C5 C6 H12 120.679 1.50 -TZ6 C7 C6 H12 120.607 1.50 -TZ6 F1 C5 C4 118.496 1.50 -TZ6 F1 C5 C6 118.496 1.50 -TZ6 C4 C5 C6 123.007 1.50 -TZ6 N2 C8 C9 120.443 3.00 -TZ6 N2 C8 C13 120.443 3.00 -TZ6 C9 C8 C13 119.113 1.62 -TZ6 C9 C10 C11 118.715 1.50 -TZ6 C9 C10 H13 120.607 1.50 -TZ6 C11 C10 H13 120.679 1.50 -TZ6 C8 C9 C10 120.225 1.50 -TZ6 C8 C9 H14 119.814 1.50 -TZ6 C10 C9 H14 119.961 1.50 -TZ6 O1 C15 O2 107.236 3.00 -TZ6 O1 C15 C17 113.213 3.00 -TZ6 O1 C15 H3 109.287 3.00 -TZ6 O2 C15 C17 113.213 3.00 -TZ6 O2 C15 H3 109.287 3.00 -TZ6 C17 C15 H3 109.125 3.00 -TZ6 O4 C16 O3 107.236 3.00 -TZ6 O4 C16 C14 113.213 3.00 -TZ6 O4 C16 H4 109.287 3.00 -TZ6 O3 C16 C14 113.213 3.00 -TZ6 O3 C16 H4 109.287 3.00 -TZ6 C14 C16 H4 109.125 3.00 -TZ6 C16 C14 H5 109.125 3.00 -TZ6 C16 C14 H6 109.125 3.00 -TZ6 C16 C14 H15 109.125 3.00 -TZ6 H5 C14 H6 109.512 1.50 -TZ6 H5 C14 H15 109.512 1.50 -TZ6 H6 C14 H15 109.512 1.50 -TZ6 C15 C17 H16 109.125 3.00 -TZ6 C15 C17 H17 109.125 3.00 -TZ6 C15 C17 H18 109.125 3.00 -TZ6 H16 C17 H17 109.512 1.50 -TZ6 H16 C17 H18 109.512 1.50 -TZ6 H17 C17 H18 109.512 1.50 -TZ6 O1 RU1 N1 120.001 5.0 -TZ6 O1 RU1 O3 120.001 5.0 -TZ6 N1 RU1 O3 119.999 5.0 -TZ6 N2 RU2 O2 120.001 5.0 -TZ6 N2 RU2 O4 120.001 5.0 -TZ6 O2 RU2 O4 119.999 5.0 +TZ6 RU1 O1 C15 109.47 5.0 +TZ6 RU1 O3 C16 109.47 5.0 +TZ6 RU1 N1 C2 119.0595 5.0 +TZ6 RU1 N1 C1 119.0595 5.0 +TZ6 RU2 O4 C16 109.47 5.0 +TZ6 RU2 O2 C15 109.47 5.0 +TZ6 RU2 N2 C1 119.0595 5.0 +TZ6 RU2 N2 C8 119.0595 5.0 +TZ6 C10 C11 C12 123.007 1.50 +TZ6 C10 C11 F2 118.496 1.50 +TZ6 C12 C11 F2 118.496 1.50 +TZ6 C13 C12 C11 118.715 1.50 +TZ6 C13 C12 H1 120.607 1.50 +TZ6 C11 C12 H1 120.679 1.50 +TZ6 C8 C13 C12 120.225 1.50 +TZ6 C8 C13 H2 119.814 1.50 +TZ6 C12 C13 H2 119.961 1.50 +TZ6 C2 N1 C1 121.881 3.00 +TZ6 C1 N2 C8 121.881 3.00 +TZ6 C3 C2 C7 119.113 1.62 +TZ6 C3 C2 N1 120.443 3.00 +TZ6 C7 C2 N1 120.443 3.00 +TZ6 C4 C3 C2 120.225 1.50 +TZ6 C4 C3 H7 119.961 1.50 +TZ6 C2 C3 H7 119.814 1.50 +TZ6 C5 C4 C3 118.715 1.50 +TZ6 C5 C4 H8 120.679 1.50 +TZ6 C3 C4 H8 120.607 1.50 +TZ6 C6 C7 C2 120.225 1.50 +TZ6 C6 C7 H9 119.961 1.50 +TZ6 C2 C7 H9 119.814 1.50 +TZ6 N1 C1 N2 111.808 3.00 +TZ6 N1 C1 H10 109.454 1.50 +TZ6 N1 C1 H11 109.454 1.50 +TZ6 N2 C1 H10 109.454 1.50 +TZ6 N2 C1 H11 109.454 1.50 +TZ6 H10 C1 H11 108.281 2.24 +TZ6 C5 C6 C7 118.715 1.50 +TZ6 C5 C6 H12 120.679 1.50 +TZ6 C7 C6 H12 120.607 1.50 +TZ6 F1 C5 C4 118.496 1.50 +TZ6 F1 C5 C6 118.496 1.50 +TZ6 C4 C5 C6 123.007 1.50 +TZ6 N2 C8 C9 120.443 3.00 +TZ6 N2 C8 C13 120.443 3.00 +TZ6 C9 C8 C13 119.113 1.62 +TZ6 C9 C10 C11 118.715 1.50 +TZ6 C9 C10 H13 120.607 1.50 +TZ6 C11 C10 H13 120.679 1.50 +TZ6 C8 C9 C10 120.225 1.50 +TZ6 C8 C9 H14 119.814 1.50 +TZ6 C10 C9 H14 119.961 1.50 +TZ6 O1 C15 O2 107.236 3.00 +TZ6 O1 C15 C17 113.213 3.00 +TZ6 O1 C15 H3 109.287 3.00 +TZ6 O2 C15 C17 113.213 3.00 +TZ6 O2 C15 H3 109.287 3.00 +TZ6 C17 C15 H3 109.125 3.00 +TZ6 O4 C16 O3 107.236 3.00 +TZ6 O4 C16 C14 113.213 3.00 +TZ6 O4 C16 H4 109.287 3.00 +TZ6 O3 C16 C14 113.213 3.00 +TZ6 O3 C16 H4 109.287 3.00 +TZ6 C14 C16 H4 109.125 3.00 +TZ6 C16 C14 H5 109.125 3.00 +TZ6 C16 C14 H6 109.125 3.00 +TZ6 C16 C14 H15 109.125 3.00 +TZ6 H5 C14 H6 109.512 1.50 +TZ6 H5 C14 H15 109.512 1.50 +TZ6 H6 C14 H15 109.512 1.50 +TZ6 C15 C17 H16 109.125 3.00 +TZ6 C15 C17 H17 109.125 3.00 +TZ6 C15 C17 H18 109.125 3.00 +TZ6 H16 C17 H17 109.512 1.50 +TZ6 H16 C17 H18 109.512 1.50 +TZ6 H17 C17 H18 109.512 1.50 +TZ6 O1 RU1 N1 120.0 5.0 +TZ6 O1 RU1 O3 120.0 5.0 +TZ6 N1 RU1 O3 120.0 5.0 +TZ6 N2 RU2 O2 120.0 5.0 +TZ6 N2 RU2 O4 120.0 5.0 +TZ6 O2 RU2 O4 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -270,36 +273,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -TZ6 const_49 C10 C11 C12 C13 0.000 0.0 1 -TZ6 const_52 F2 C11 C12 H1 0.000 0.0 1 -TZ6 const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -TZ6 const_sp2_sp2_4 H13 C10 C11 F2 0.000 0.0 1 -TZ6 sp2_sp3_5 C8 N2 C1 N1 120.000 20.0 6 -TZ6 sp2_sp2_47 C9 C8 N2 C1 180.000 5.0 2 -TZ6 const_21 C7 C2 C3 C4 0.000 0.0 1 -TZ6 const_24 N1 C2 C3 H7 0.000 0.0 1 -TZ6 const_41 C3 C2 C7 C6 0.000 0.0 1 -TZ6 const_44 N1 C2 C7 H9 0.000 0.0 1 -TZ6 const_25 C2 C3 C4 C5 0.000 0.0 1 -TZ6 const_28 H7 C3 C4 H8 0.000 0.0 1 -TZ6 const_29 C3 C4 C5 C6 0.000 0.0 1 -TZ6 const_32 H8 C4 C5 F1 0.000 0.0 1 -TZ6 const_37 C5 C6 C7 C2 0.000 0.0 1 -TZ6 const_40 H12 C6 C7 H9 0.000 0.0 1 -TZ6 const_33 C4 C5 C6 C7 0.000 0.0 1 -TZ6 const_36 F1 C5 C6 H12 0.000 0.0 1 -TZ6 const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 -TZ6 const_12 N2 C8 C9 H14 0.000 0.0 1 -TZ6 const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -TZ6 const_sp2_sp2_8 H13 C10 C9 H14 0.000 0.0 1 -TZ6 const_17 C11 C12 C13 C8 0.000 0.0 1 -TZ6 const_20 H1 C12 C13 H2 0.000 0.0 1 -TZ6 sp3_sp3_13 O1 C15 C17 H16 60.000 10.0 3 -TZ6 sp3_sp3_2 H5 C14 C16 O4 -60.000 10.0 3 -TZ6 const_13 C12 C13 C8 C9 0.000 0.0 1 -TZ6 const_16 H2 C13 C8 N2 0.000 0.0 1 -TZ6 sp2_sp2_45 C3 C2 N1 C1 180.000 5.0 2 -TZ6 sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 +TZ6 const_0 F2 C11 C12 C13 180.000 0.0 1 +TZ6 const_1 C9 C10 C11 F2 180.000 0.0 1 +TZ6 sp2_sp3_1 C8 N2 C1 N1 120.000 20.0 6 +TZ6 sp2_sp2_1 C9 C8 N2 C1 180.000 5.0 2 +TZ6 const_2 N1 C2 C3 C4 180.000 0.0 1 +TZ6 const_3 N1 C2 C7 C6 180.000 0.0 1 +TZ6 const_4 C2 C3 C4 C5 0.000 0.0 1 +TZ6 const_5 C3 C4 C5 F1 180.000 0.0 1 +TZ6 const_6 C5 C6 C7 C2 0.000 0.0 1 +TZ6 const_7 F1 C5 C6 C7 180.000 0.0 1 +TZ6 const_8 N2 C8 C9 C10 180.000 0.0 1 +TZ6 const_9 C11 C10 C9 C8 0.000 0.0 1 +TZ6 const_10 C11 C12 C13 C8 0.000 0.0 1 +TZ6 sp3_sp3_1 O1 C15 C17 H16 60.000 10.0 3 +TZ6 sp3_sp3_2 H5 C14 C16 O4 -60.000 10.0 3 +TZ6 const_11 C12 C13 C8 N2 180.000 0.0 1 +TZ6 sp2_sp2_2 C3 C2 N1 C1 180.000 5.0 2 +TZ6 sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -317,6 +308,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +TZ6 plan-3 RU1 0.060 +TZ6 plan-3 N1 0.060 +TZ6 plan-3 C2 0.060 +TZ6 plan-3 C1 0.060 +TZ6 plan-4 RU2 0.060 +TZ6 plan-4 N2 0.060 +TZ6 plan-4 C1 0.060 +TZ6 plan-4 C8 0.060 TZ6 plan-1 C10 0.020 TZ6 plan-1 C11 0.020 TZ6 plan-1 C12 0.020 @@ -365,14 +364,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -TZ6 acedrg 290 "dictionary generator" -TZ6 acedrg_database 12 "data source" -TZ6 rdkit 2019.09.1 "Chemoinformatics tool" -TZ6 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -TZ6 servalcat 0.4.62 'optimization tool' +TZ6 acedrg 311 'dictionary generator' +TZ6 'acedrg_database' 12 'data source' +TZ6 rdkit 2019.09.1 'Chemoinformatics tool' +TZ6 servalcat 0.4.93 'optimization tool' +TZ6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U0J.cif b/u/U0J.cif index 7784ed62f2..5476ae7570 100644 --- a/u/U0J.cif +++ b/u/U0J.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level U0J U0J {(2R)-1-[(anthracen-9-yl)methyl]-3-methyl-2,3-dihydro-1H-imidazol-2-yl}(dichloro)ruthenium NON-POLYMER 39 23 . data_comp_U0J - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,46 +20,46 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U0J RU39 RU39 RU RU 4.00 11.851 -36.454 -12.114 -U0J C01 C01 C CR15 0 14.315 -36.068 -15.531 -U0J C03 C03 C CR15 0 14.261 -37.373 -15.247 -U0J C05 C05 C CH3 0 13.667 -33.910 -14.366 -U0J C09 C09 C CH2 0 13.478 -38.765 -13.316 -U0J C12 C12 C CR6 0 14.798 -39.406 -12.921 -U0J C13 C13 C CR66 0 15.378 -40.462 -13.722 -U0J C14 C14 C CR16 0 14.808 -41.008 -14.923 -U0J C16 C16 C CR16 0 15.415 -42.007 -15.628 -U0J C18 C18 C CR16 0 16.630 -42.546 -15.202 -U0J C20 C20 C CR16 0 17.223 -42.080 -14.077 -U0J C22 C22 C CR66 0 16.632 -41.036 -13.305 -U0J C23 C23 C CR16 0 17.259 -40.576 -12.160 -U0J C25 C25 C CR66 0 16.733 -39.565 -11.376 -U0J C26 C26 C CR16 0 17.422 -39.125 -10.207 -U0J C28 C28 C CR16 0 16.925 -38.136 -9.427 -U0J C30 C30 C CR16 0 15.713 -37.524 -9.758 -U0J C32 C32 C CR16 0 15.016 -37.909 -10.865 -U0J C34 C34 C CR66 0 15.484 -38.950 -11.738 -U0J N35 N35 N NH0 0 13.760 -35.388 -14.457 -U0J N36 N36 N NH0 0 13.674 -37.474 -13.994 -U0J CL37 CL37 CL CL -1 12.627 -34.553 -10.908 -U0J CL38 CL38 CL CL -1 10.346 -35.101 -13.368 -U0J C43 C43 C CSP -2 13.313 -36.258 -13.508 -U0J H1 H1 H H 0 14.675 -35.673 -16.318 -U0J H2 H2 H H 0 14.573 -38.087 -15.792 -U0J H3 H3 H H 0 12.887 -33.665 -13.841 -U0J H4 H4 H H 0 13.586 -33.533 -15.257 -U0J H5 H5 H H 0 14.465 -33.559 -13.939 -U0J H6 H6 H H 0 12.924 -38.625 -12.523 -U0J H7 H7 H H 0 12.970 -39.353 -13.906 -U0J H8 H8 H H 0 13.994 -40.673 -15.247 -U0J H9 H9 H H 0 15.008 -42.338 -16.413 -U0J H10 H10 H H 0 17.039 -43.237 -15.698 -U0J H11 H11 H H 0 18.045 -42.450 -13.797 -U0J H12 H12 H H 0 18.083 -40.966 -11.907 -U0J H13 H13 H H 0 18.242 -39.533 -9.976 -U0J H14 H14 H H 0 17.397 -37.860 -8.658 -U0J H15 H15 H H 0 15.373 -36.835 -9.208 -U0J H16 H16 H H 0 14.207 -37.472 -11.053 +U0J RU39 RU39 RU RU 4.00 10.779 -36.158 -13.490 +U0J C01 C01 C CR15 0 14.804 -35.798 -15.204 +U0J C03 C03 C CR15 0 15.063 -36.856 -14.420 +U0J C05 C05 C CH3 0 12.823 -34.321 -15.663 +U0J C09 C09 C CH2 0 13.764 -38.237 -12.753 +U0J C12 C12 C CR6 0 14.960 -39.171 -12.603 +U0J C13 C13 C CR66 0 15.182 -40.204 -13.584 +U0J C14 C14 C CR16 0 14.350 -40.442 -14.729 +U0J C16 C16 C CR16 0 14.615 -41.439 -15.623 +U0J C18 C18 C CR16 0 15.721 -42.275 -15.453 +U0J C20 C20 C CR16 0 16.547 -42.105 -14.393 +U0J C22 C22 C CR66 0 16.315 -41.077 -13.431 +U0J C23 C23 C CR16 0 17.171 -40.919 -12.355 +U0J C25 C25 C CR66 0 16.992 -39.936 -11.397 +U0J C26 C26 C CR16 0 17.909 -39.817 -10.311 +U0J C28 C28 C CR16 0 17.756 -38.863 -9.362 +U0J C30 C30 C CR16 0 16.684 -37.971 -9.432 +U0J C32 C32 C CR16 0 15.779 -38.045 -10.450 +U0J C34 C34 C CR66 0 15.877 -39.028 -11.493 +U0J N35 N35 N NH0 0 13.529 -35.426 -15.013 +U0J N36 N36 N NH0 0 13.931 -37.147 -13.733 +U0J CL37 CL37 CL CL -1 10.895 -36.803 -11.194 +U0J CL38 CL38 CL CL -1 10.890 -33.928 -12.644 +U0J C43 C43 C CSP -2 12.966 -36.255 -14.097 +U0J H1 H1 H H 0 15.411 -35.379 -15.794 +U0J H2 H2 H H 0 15.888 -37.310 -14.363 +U0J H3 H3 H H 0 11.878 -34.530 -15.723 +U0J H4 H4 H H 0 13.179 -34.188 -16.555 +U0J H5 H5 H H 0 12.941 -33.511 -15.146 +U0J H6 H6 H H 0 13.542 -37.835 -11.892 +U0J H7 H7 H H 0 12.976 -38.759 -13.013 +U0J H8 H8 H H 0 13.598 -39.900 -14.880 +U0J H9 H9 H H 0 14.044 -41.564 -16.365 +U0J H10 H10 H H 0 15.893 -42.961 -16.079 +U0J H11 H11 H H 0 17.292 -42.675 -14.287 +U0J H12 H12 H H 0 17.912 -41.502 -12.274 +U0J H13 H13 H H 0 18.637 -40.415 -10.256 +U0J H14 H14 H H 0 18.375 -38.802 -8.652 +U0J H15 H15 H H 0 16.585 -37.309 -8.766 +U0J H16 H16 H H 0 15.076 -37.424 -10.459 loop_ _chem_comp_acedrg.comp_id @@ -116,15 +115,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U0J RU39 C43 SING n 1.92 0.14 1.92 0.14 -U0J RU39 CL37 SING n 2.38 0.05 2.38 0.05 -U0J RU39 CL38 SING n 2.38 0.05 2.38 0.05 -U0J C01 C03 DOUBLE n 1.336 0.0100 1.336 0.0100 -U0J C01 N35 SINGLE n 1.386 0.0100 1.386 0.0100 -U0J C03 N36 SINGLE n 1.387 0.0110 1.387 0.0110 -U0J C05 N35 SINGLE n 1.483 0.0200 1.483 0.0200 -U0J C09 C12 SINGLE n 1.511 0.0100 1.511 0.0100 -U0J C09 N36 SINGLE n 1.470 0.0100 1.470 0.0100 +U0J RU39 C43 SINGLE n 1.92 0.14 1.92 0.14 +U0J RU39 CL37 SINGLE n 2.38 0.05 2.38 0.05 +U0J RU39 CL38 SINGLE n 2.38 0.05 2.38 0.05 +U0J C01 C03 DOUBLE y 1.339 0.0146 1.339 0.0146 +U0J C01 N35 SINGLE y 1.343 0.0143 1.343 0.0143 +U0J C03 N36 SINGLE y 1.346 0.0150 1.346 0.0150 +U0J C05 N35 SINGLE n 1.463 0.0100 1.463 0.0100 +U0J C09 C12 SINGLE n 1.512 0.0114 1.512 0.0114 +U0J C09 N36 SINGLE n 1.471 0.0100 1.471 0.0100 U0J C12 C13 SINGLE y 1.412 0.0168 1.412 0.0168 U0J C12 C34 DOUBLE y 1.412 0.0168 1.412 0.0168 U0J C13 C14 DOUBLE y 1.429 0.0100 1.429 0.0100 @@ -141,15 +140,15 @@ U0J C26 C28 DOUBLE y 1.359 0.0134 1.359 0.0134 U0J C28 C30 SINGLE y 1.402 0.0144 1.402 0.0144 U0J C30 C32 DOUBLE y 1.364 0.0106 1.364 0.0106 U0J C32 C34 SINGLE y 1.429 0.0100 1.429 0.0100 -U0J N35 C43 SINGLE n 1.362 0.0113 1.362 0.0113 -U0J N36 C43 SINGLE n 1.359 0.0100 1.359 0.0100 -U0J C01 H1 SINGLE n 1.085 0.0150 0.951 0.0100 -U0J C03 H2 SINGLE n 1.085 0.0150 0.951 0.0100 -U0J C05 H3 SINGLE n 1.092 0.0100 0.971 0.0160 -U0J C05 H4 SINGLE n 1.092 0.0100 0.971 0.0160 -U0J C05 H5 SINGLE n 1.092 0.0100 0.971 0.0160 -U0J C09 H6 SINGLE n 1.092 0.0100 0.979 0.0137 -U0J C09 H7 SINGLE n 1.092 0.0100 0.979 0.0137 +U0J N35 C43 SINGLE y 1.362 0.0200 1.362 0.0200 +U0J N36 C43 SINGLE y 1.362 0.0200 1.362 0.0200 +U0J C01 H1 SINGLE n 1.085 0.0150 0.944 0.0137 +U0J C03 H2 SINGLE n 1.085 0.0150 0.944 0.0137 +U0J C05 H3 SINGLE n 1.092 0.0100 0.969 0.0154 +U0J C05 H4 SINGLE n 1.092 0.0100 0.969 0.0154 +U0J C05 H5 SINGLE n 1.092 0.0100 0.969 0.0154 +U0J C09 H6 SINGLE n 1.092 0.0100 0.981 0.0150 +U0J C09 H7 SINGLE n 1.092 0.0100 0.981 0.0150 U0J C14 H8 SINGLE n 1.085 0.0150 0.943 0.0168 U0J C16 H9 SINGLE n 1.085 0.0150 0.944 0.0200 U0J C18 H10 SINGLE n 1.085 0.0150 0.944 0.0200 @@ -167,76 +166,78 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -U0J C03 C01 N35 107.031 1.50 -U0J C03 C01 H1 126.775 1.50 -U0J N35 C01 H1 126.194 2.56 -U0J C01 C03 N36 106.293 1.50 -U0J C01 C03 H2 126.781 1.50 -U0J N36 C03 H2 126.926 1.50 -U0J N35 C05 H3 109.806 3.00 -U0J N35 C05 H4 109.806 3.00 -U0J N35 C05 H5 109.806 3.00 -U0J H3 C05 H4 109.447 1.93 -U0J H3 C05 H5 109.447 1.93 -U0J H4 C05 H5 109.447 1.93 -U0J C12 C09 N36 112.078 2.17 -U0J C12 C09 H6 109.698 1.50 -U0J C12 C09 H7 109.698 1.50 -U0J N36 C09 H6 108.922 1.50 -U0J N36 C09 H7 108.922 1.50 -U0J H6 C09 H7 107.651 1.50 -U0J C09 C12 C13 119.815 1.50 -U0J C09 C12 C34 119.815 1.50 -U0J C13 C12 C34 120.371 1.50 -U0J C12 C13 C14 123.002 1.88 -U0J C12 C13 C22 119.442 1.52 -U0J C14 C13 C22 117.556 1.50 -U0J C13 C14 C16 121.446 1.50 -U0J C13 C14 H8 119.100 1.50 -U0J C16 C14 H8 119.455 1.50 -U0J C14 C16 C18 120.398 1.50 -U0J C14 C16 H9 119.816 1.50 -U0J C18 C16 H9 119.786 1.50 -U0J C16 C18 C20 120.398 1.50 -U0J C16 C18 H10 119.786 1.50 -U0J C20 C18 H10 119.816 1.50 -U0J C18 C20 C22 121.184 1.50 -U0J C18 C20 H11 119.593 1.50 -U0J C22 C20 H11 119.223 1.50 -U0J C13 C22 C20 119.018 1.50 -U0J C13 C22 C23 119.411 1.50 -U0J C20 C22 C23 121.571 1.50 -U0J C22 C23 C25 121.923 1.50 -U0J C22 C23 H12 119.039 1.50 -U0J C25 C23 H12 119.039 1.50 -U0J C23 C25 C26 121.571 1.50 -U0J C23 C25 C34 119.411 1.50 -U0J C26 C25 C34 119.018 1.50 -U0J C25 C26 C28 121.184 1.50 -U0J C25 C26 H13 119.223 1.50 -U0J C28 C26 H13 119.593 1.50 -U0J C26 C28 C30 120.398 1.50 -U0J C26 C28 H14 119.816 1.50 -U0J C30 C28 H14 119.786 1.50 -U0J C28 C30 C32 120.398 1.50 -U0J C28 C30 H15 119.786 1.50 -U0J C32 C30 H15 119.816 1.50 -U0J C30 C32 C34 121.446 1.50 -U0J C30 C32 H16 119.455 1.50 -U0J C34 C32 H16 119.100 1.50 -U0J C12 C34 C25 119.442 1.52 -U0J C12 C34 C32 123.002 1.88 -U0J C25 C34 C32 117.556 1.50 -U0J C01 N35 C05 124.315 1.61 -U0J C01 N35 C43 110.680 3.00 -U0J C05 N35 C43 125.005 3.00 -U0J C03 N36 C09 122.422 1.50 -U0J C03 N36 C43 112.105 1.50 -U0J C09 N36 C43 125.473 1.88 -U0J N35 C43 N36 103.891 1.50 -U0J CL37 RU39 CL38 90.0 5.0 -U0J CL37 RU39 C43 90.0 5.0 -U0J CL38 RU39 C43 90.0 5.0 +U0J RU39 C43 N35 125.7550 5.0 +U0J RU39 C43 N36 125.7550 5.0 +U0J C03 C01 N35 107.634 1.50 +U0J C03 C01 H1 126.473 1.50 +U0J N35 C01 H1 125.893 2.56 +U0J C01 C03 N36 106.896 1.50 +U0J C01 C03 H2 126.479 1.50 +U0J N36 C03 H2 126.625 1.50 +U0J N35 C05 H3 109.806 3.00 +U0J N35 C05 H4 109.806 3.00 +U0J N35 C05 H5 109.806 3.00 +U0J H3 C05 H4 109.447 1.93 +U0J H3 C05 H5 109.447 1.93 +U0J H4 C05 H5 109.447 1.93 +U0J C12 C09 N36 112.078 2.17 +U0J C12 C09 H6 109.698 1.50 +U0J C12 C09 H7 109.698 1.50 +U0J N36 C09 H6 108.922 1.50 +U0J N36 C09 H7 108.922 1.50 +U0J H6 C09 H7 107.651 1.50 +U0J C09 C12 C13 119.815 1.50 +U0J C09 C12 C34 119.815 1.50 +U0J C13 C12 C34 120.371 1.50 +U0J C12 C13 C14 123.002 1.88 +U0J C12 C13 C22 119.442 1.52 +U0J C14 C13 C22 117.556 1.50 +U0J C13 C14 C16 121.446 1.50 +U0J C13 C14 H8 119.100 1.50 +U0J C16 C14 H8 119.455 1.50 +U0J C14 C16 C18 120.398 1.50 +U0J C14 C16 H9 119.816 1.50 +U0J C18 C16 H9 119.786 1.50 +U0J C16 C18 C20 120.398 1.50 +U0J C16 C18 H10 119.786 1.50 +U0J C20 C18 H10 119.816 1.50 +U0J C18 C20 C22 121.184 1.50 +U0J C18 C20 H11 119.593 1.50 +U0J C22 C20 H11 119.223 1.50 +U0J C13 C22 C20 119.018 1.50 +U0J C13 C22 C23 119.411 1.50 +U0J C20 C22 C23 121.571 1.50 +U0J C22 C23 C25 121.923 1.50 +U0J C22 C23 H12 119.039 1.50 +U0J C25 C23 H12 119.039 1.50 +U0J C23 C25 C26 121.571 1.50 +U0J C23 C25 C34 119.411 1.50 +U0J C26 C25 C34 119.018 1.50 +U0J C25 C26 C28 121.184 1.50 +U0J C25 C26 H13 119.223 1.50 +U0J C28 C26 H13 119.593 1.50 +U0J C26 C28 C30 120.398 1.50 +U0J C26 C28 H14 119.816 1.50 +U0J C30 C28 H14 119.786 1.50 +U0J C28 C30 C32 120.398 1.50 +U0J C28 C30 H15 119.786 1.50 +U0J C32 C30 H15 119.816 1.50 +U0J C30 C32 C34 121.446 1.50 +U0J C30 C32 H16 119.455 1.50 +U0J C34 C32 H16 119.100 1.50 +U0J C12 C34 C25 119.442 1.52 +U0J C12 C34 C32 123.002 1.88 +U0J C25 C34 C32 117.556 1.50 +U0J C01 N35 C05 127.649 1.61 +U0J C01 N35 C43 108.490 3.00 +U0J C05 N35 C43 123.861 3.00 +U0J C03 N36 C09 124.542 1.50 +U0J C03 N36 C43 108.490 3.00 +U0J C09 N36 C43 126.968 3.00 +U0J N35 C43 N36 108.490 3.00 +U0J CL37 RU39 CL38 90.0 5.0 +U0J CL37 RU39 C43 90.0 5.0 +U0J CL38 RU39 C43 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -248,107 +249,85 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U0J sp2_sp2_1 N35 C01 C03 N36 0.000 5.0 1 -U0J sp2_sp2_4 H1 C01 C03 H2 0.000 5.0 1 -U0J sp2_sp2_69 C03 C01 N35 C43 0.000 5.0 1 -U0J sp2_sp2_72 H1 C01 N35 C05 0.000 5.0 1 -U0J const_17 C13 C22 C23 C25 0.000 0.0 1 -U0J const_20 C20 C22 C23 H12 0.000 0.0 1 -U0J const_21 C22 C23 C25 C34 0.000 0.0 1 -U0J const_24 H12 C23 C25 C26 0.000 0.0 1 -U0J const_49 C34 C25 C26 C28 0.000 0.0 1 -U0J const_52 C23 C25 C26 H13 0.000 0.0 1 -U0J const_25 C23 C25 C34 C12 0.000 0.0 1 -U0J const_28 C26 C25 C34 C32 0.000 0.0 1 -U0J const_53 C25 C26 C28 C30 0.000 0.0 1 -U0J const_56 H13 C26 C28 H14 0.000 0.0 1 -U0J const_57 C26 C28 C30 C32 0.000 0.0 1 -U0J const_60 H14 C28 C30 H15 0.000 0.0 1 -U0J const_61 C28 C30 C32 C34 0.000 0.0 1 -U0J const_64 H15 C30 C32 H16 0.000 0.0 1 -U0J const_65 C30 C32 C34 C25 0.000 0.0 1 -U0J const_68 H16 C32 C34 C12 0.000 0.0 1 -U0J other_tor_4 N36 C43 N35 C05 180.000 20.0 1 -U0J other_tor_2 N35 C43 N36 C09 180.000 20.0 1 -U0J sp2_sp2_5 C01 C03 N36 C43 0.000 5.0 1 -U0J sp2_sp2_8 H2 C03 N36 C09 0.000 5.0 1 -U0J sp2_sp3_1 C01 N35 C05 H3 150.000 20.0 6 -U0J sp2_sp3_14 C03 N36 C09 C12 -90.000 20.0 6 -U0J sp2_sp3_8 C13 C12 C09 N36 -90.000 20.0 6 -U0J const_73 C13 C12 C34 C25 0.000 0.0 1 -U0J const_76 C09 C12 C34 C32 0.000 0.0 1 -U0J const_sp2_sp2_9 C34 C12 C13 C22 0.000 0.0 1 -U0J const_12 C09 C12 C13 C14 0.000 0.0 1 -U0J const_13 C12 C13 C22 C23 0.000 0.0 1 -U0J const_16 C14 C13 C22 C20 0.000 0.0 1 -U0J const_29 C22 C13 C14 C16 0.000 0.0 1 -U0J const_32 C12 C13 C14 H8 0.000 0.0 1 -U0J const_33 C13 C14 C16 C18 0.000 0.0 1 -U0J const_36 H8 C14 C16 H9 0.000 0.0 1 -U0J const_37 C14 C16 C18 C20 0.000 0.0 1 -U0J const_40 H9 C16 C18 H10 0.000 0.0 1 -U0J const_41 C16 C18 C20 C22 0.000 0.0 1 -U0J const_44 H10 C18 C20 H11 0.000 0.0 1 -U0J const_45 C18 C20 C22 C13 0.000 0.0 1 -U0J const_48 H11 C20 C22 C23 0.000 0.0 1 +U0J const_0 N35 C01 C03 N36 0.000 0.0 1 +U0J const_1 C03 C01 N35 C05 180.000 0.0 1 +U0J const_2 C13 C22 C23 C25 0.000 0.0 1 +U0J const_3 C22 C23 C25 C26 180.000 0.0 1 +U0J const_4 C23 C25 C26 C28 180.000 0.0 1 +U0J const_5 C23 C25 C34 C12 0.000 0.0 1 +U0J const_6 C25 C26 C28 C30 0.000 0.0 1 +U0J const_7 C26 C28 C30 C32 0.000 0.0 1 +U0J const_8 C28 C30 C32 C34 0.000 0.0 1 +U0J const_9 C30 C32 C34 C12 180.000 0.0 1 +U0J const_10 N36 C43 N35 C05 180.000 0.0 1 +U0J const_11 N35 C43 N36 C09 180.000 0.0 1 +U0J const_12 C01 C03 N36 C09 180.000 0.0 1 +U0J sp2_sp3_1 C01 N35 C05 H3 150.000 20.0 6 +U0J sp2_sp3_2 C03 N36 C09 C12 -90.000 20.0 6 +U0J sp2_sp3_3 C13 C12 C09 N36 -90.000 20.0 6 +U0J const_13 C09 C12 C34 C25 180.000 0.0 1 +U0J const_14 C09 C12 C13 C14 0.000 0.0 1 +U0J const_15 C12 C13 C22 C20 180.000 0.0 1 +U0J const_16 C12 C13 C14 C16 180.000 0.0 1 +U0J const_17 C13 C14 C16 C18 0.000 0.0 1 +U0J const_18 C14 C16 C18 C20 0.000 0.0 1 +U0J const_19 C16 C18 C20 C22 0.000 0.0 1 +U0J const_20 C18 C20 C22 C13 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U0J plan-1 C09 0.020 -U0J plan-1 C12 0.020 -U0J plan-1 C13 0.020 -U0J plan-1 C14 0.020 -U0J plan-1 C20 0.020 -U0J plan-1 C22 0.020 -U0J plan-1 C23 0.020 -U0J plan-1 C25 0.020 -U0J plan-1 C26 0.020 -U0J plan-1 C32 0.020 -U0J plan-1 C34 0.020 -U0J plan-1 H12 0.020 -U0J plan-2 C12 0.020 -U0J plan-2 C13 0.020 -U0J plan-2 C14 0.020 -U0J plan-2 C16 0.020 -U0J plan-2 C18 0.020 -U0J plan-2 C20 0.020 -U0J plan-2 C22 0.020 -U0J plan-2 C23 0.020 -U0J plan-2 H10 0.020 -U0J plan-2 H11 0.020 -U0J plan-2 H8 0.020 -U0J plan-2 H9 0.020 -U0J plan-3 C12 0.020 -U0J plan-3 C23 0.020 -U0J plan-3 C25 0.020 -U0J plan-3 C26 0.020 -U0J plan-3 C28 0.020 -U0J plan-3 C30 0.020 -U0J plan-3 C32 0.020 -U0J plan-3 C34 0.020 -U0J plan-3 H13 0.020 -U0J plan-3 H14 0.020 -U0J plan-3 H15 0.020 -U0J plan-3 H16 0.020 -U0J plan-4 C01 0.020 -U0J plan-4 C03 0.020 -U0J plan-4 H1 0.020 -U0J plan-4 N35 0.020 -U0J plan-5 C01 0.020 -U0J plan-5 C03 0.020 -U0J plan-5 H2 0.020 -U0J plan-5 N36 0.020 -U0J plan-6 C01 0.020 -U0J plan-6 C05 0.020 -U0J plan-6 C43 0.020 -U0J plan-6 N35 0.020 -U0J plan-7 C03 0.020 -U0J plan-7 C09 0.020 -U0J plan-7 C43 0.020 -U0J plan-7 N36 0.020 +U0J plan-5 RU39 0.060 +U0J plan-5 C43 0.060 +U0J plan-5 N35 0.060 +U0J plan-5 N36 0.060 +U0J plan-1 C01 0.020 +U0J plan-1 C03 0.020 +U0J plan-1 C05 0.020 +U0J plan-1 C09 0.020 +U0J plan-1 C43 0.020 +U0J plan-1 H1 0.020 +U0J plan-1 H2 0.020 +U0J plan-1 N35 0.020 +U0J plan-1 N36 0.020 +U0J plan-2 C09 0.020 +U0J plan-2 C12 0.020 +U0J plan-2 C13 0.020 +U0J plan-2 C14 0.020 +U0J plan-2 C20 0.020 +U0J plan-2 C22 0.020 +U0J plan-2 C23 0.020 +U0J plan-2 C25 0.020 +U0J plan-2 C26 0.020 +U0J plan-2 C32 0.020 +U0J plan-2 C34 0.020 +U0J plan-2 H12 0.020 +U0J plan-3 C12 0.020 +U0J plan-3 C13 0.020 +U0J plan-3 C14 0.020 +U0J plan-3 C16 0.020 +U0J plan-3 C18 0.020 +U0J plan-3 C20 0.020 +U0J plan-3 C22 0.020 +U0J plan-3 C23 0.020 +U0J plan-3 H10 0.020 +U0J plan-3 H11 0.020 +U0J plan-3 H8 0.020 +U0J plan-3 H9 0.020 +U0J plan-4 C12 0.020 +U0J plan-4 C23 0.020 +U0J plan-4 C25 0.020 +U0J plan-4 C26 0.020 +U0J plan-4 C28 0.020 +U0J plan-4 C30 0.020 +U0J plan-4 C32 0.020 +U0J plan-4 C34 0.020 +U0J plan-4 H13 0.020 +U0J plan-4 H14 0.020 +U0J plan-4 H15 0.020 +U0J plan-4 H16 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -384,14 +363,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -U0J acedrg 290 "dictionary generator" -U0J acedrg_database 12 "data source" -U0J rdkit 2019.09.1 "Chemoinformatics tool" -U0J servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U0J servalcat 0.4.62 'optimization tool' +U0J acedrg 311 'dictionary generator' +U0J 'acedrg_database' 12 'data source' +U0J rdkit 2019.09.1 'Chemoinformatics tool' +U0J servalcat 0.4.93 'optimization tool' +U0J metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U5J.cif b/u/U5J.cif index d2394e40b1..583ab6457d 100644 --- a/u/U5J.cif +++ b/u/U5J.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level U5J U5J "[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury" NON-POLYMER 36 20 . data_comp_U5J - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U5J HG2 HG2 HG HG 2.00 6.748 35.324 75.220 -U5J C13 C13 C CR16 0 10.220 41.848 72.025 -U5J C15 C15 C CR16 0 8.037 41.253 71.248 -U5J C03 C03 C CH2 -1 5.800 37.155 75.515 -U5J C04 C04 C CH1 0 6.518 37.903 76.620 -U5J C06 C06 C CH3 0 5.250 39.470 78.114 -U5J C07 C07 C CH2 0 7.990 38.207 76.308 -U5J C09 C09 C C 0 9.043 39.019 74.210 -U5J C11 C11 C CR6 0 9.028 40.050 73.128 -U5J C12 C12 C CR16 0 10.150 40.875 72.991 -U5J C14 C14 C CR16 0 9.164 42.035 71.155 -U5J C16 C16 C CR6 0 7.961 40.252 72.226 -U5J C18 C18 C CH2 0 6.702 38.275 71.573 -U5J C19 C19 C C 0 5.316 37.673 71.736 -U5J N08 N08 N NH1 0 8.181 39.175 75.230 -U5J O01 O01 O O -1 7.459 34.636 73.013 -U5J O05 O05 O O2 0 5.836 39.152 76.853 -U5J O10 O10 O O 0 9.822 38.065 74.121 -U5J O17 O17 O O 0 6.856 39.438 72.376 -U5J O20 O20 O O 0 5.243 36.464 72.048 -U5J O21 O21 O OC -1 4.342 38.434 71.546 -U5J H1 H1 H H 0 10.990 42.388 71.956 -U5J H2 H2 H H 0 7.321 41.382 70.652 -U5J H3 H3 H H 0 4.904 37.000 75.773 -U5J H17 H17 H H 0 5.811 37.660 74.716 -U5J H4 H4 H H 0 6.487 37.353 77.443 -U5J H5 H5 H H 0 4.846 40.349 78.067 -U5J H6 H6 H H 0 5.933 39.472 78.801 -U5J H7 H7 H H 0 4.567 38.818 78.331 -U5J H8 H8 H H 0 8.415 38.561 77.125 -U5J H9 H9 H H 0 8.445 37.362 76.080 -U5J H10 H10 H H 0 10.875 40.755 73.579 -U5J H11 H11 H H 0 9.213 42.704 70.491 -U5J H12 H12 H H 0 6.844 38.505 70.634 -U5J H13 H13 H H 0 7.374 37.613 71.827 -U5J H14 H14 H H 0 7.698 39.901 75.239 -U5J H15 H15 H H 0 6.801 34.244 72.608 +U5J HG2 HG2 HG HG 2.00 6.594 36.015 74.178 +U5J C13 C13 C CR16 0 10.410 41.719 71.955 +U5J C15 C15 C CR16 0 8.408 40.782 71.063 +U5J C03 C03 C CH2 -1 5.745 36.564 75.999 +U5J C04 C04 C CH1 0 6.425 37.740 76.673 +U5J C06 C06 C CH3 0 5.139 39.719 77.510 +U5J C07 C07 C CH2 0 7.874 37.959 76.212 +U5J C09 C09 C C 0 9.123 39.377 74.616 +U5J C11 C11 C CR6 0 9.170 40.110 73.300 +U5J C12 C12 C CR16 0 10.249 40.987 73.104 +U5J C14 C14 C CR16 0 9.490 41.617 70.938 +U5J C16 C16 C CR6 0 8.224 40.023 72.249 +U5J C18 C18 C CH2 0 6.094 38.825 71.586 +U5J C19 C19 C C 0 4.986 38.072 72.303 +U5J N08 N08 N NH1 0 8.024 38.672 74.943 +U5J O01 O01 O O -1 7.466 35.459 72.373 +U5J O05 O05 O O2 0 5.668 38.946 76.434 +U5J O10 O10 O O 0 10.089 39.450 75.388 +U5J O17 O17 O O 0 7.168 39.153 72.464 +U5J O20 O20 O O 0 4.650 36.958 71.841 +U5J O21 O21 O OC -1 4.486 38.621 73.309 +U5J H1 H1 H H 0 11.153 42.293 71.864 +U5J H2 H2 H H 0 7.786 40.724 70.360 +U5J H3 H3 H H 0 5.896 35.793 76.523 +U5J H17 H17 H H 0 4.816 36.721 75.915 +U5J H4 H4 H H 0 6.446 37.564 77.648 +U5J H5 H5 H H 0 4.682 40.494 77.153 +U5J H6 H6 H H 0 5.859 40.014 78.087 +U5J H7 H7 H H 0 4.509 39.186 78.017 +U5J H8 H8 H H 0 8.341 38.466 76.918 +U5J H9 H9 H H 0 8.323 37.084 76.134 +U5J H10 H10 H H 0 10.892 41.075 73.784 +U5J H11 H11 H H 0 9.601 42.121 70.148 +U5J H12 H12 H H 0 5.723 39.644 71.204 +U5J H13 H13 H H 0 6.434 38.277 70.852 +U5J H14 H14 H H 0 7.373 38.631 74.373 +U5J H15 H15 H H 0 6.877 35.060 71.878 loop_ _chem_comp_acedrg.comp_id @@ -110,8 +109,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U5J C03 HG2 SING n 2.08 0.06 2.08 0.06 -U5J HG2 O01 SING n 2.42 0.19 2.42 0.19 +U5J C03 HG2 SINGLE n 2.06 0.08 2.06 0.08 +U5J HG2 O01 SINGLE n 2.08 0.02 2.08 0.02 U5J C15 C14 SINGLE y 1.376 0.0119 1.376 0.0119 U5J C13 C14 DOUBLE y 1.383 0.0129 1.383 0.0129 U5J C15 C16 DOUBLE y 1.394 0.0200 1.394 0.0200 @@ -215,7 +214,7 @@ U5J C09 N08 H14 119.344 3.00 U5J C07 N08 H14 118.642 1.50 U5J C04 O05 C06 113.433 3.00 U5J C18 O17 C16 116.956 3.00 -U5J C03 HG2 O01 120.001 5.0 +U5J C03 HG2 O01 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -227,30 +226,22 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U5J const_21 C11 C12 C13 C14 0.000 0.0 1 -U5J const_24 H10 C12 C13 H1 0.000 0.0 1 -U5J const_sp2_sp2_1 C12 C13 C14 C15 0.000 0.0 1 -U5J const_sp2_sp2_4 H1 C13 C14 H11 0.000 0.0 1 -U5J sp2_sp2_25 C15 C16 O17 C18 180.000 5.0 2 -U5J sp2_sp3_2 O20 C19 C18 O17 120.000 20.0 6 -U5J sp3_sp3_1 C19 C18 O17 C16 180.000 20.0 3 -U5J const_sp2_sp2_9 C14 C15 C16 C11 0.000 0.0 1 -U5J const_12 H2 C15 C16 O17 0.000 0.0 1 -U5J const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 -U5J const_sp2_sp2_8 H11 C14 C15 H2 0.000 0.0 1 -U5J sp3_sp3_4 H3 C03 C04 C07 180.000 10.0 3 -U5J sp3_sp3_19 C03 C04 O05 C06 180.000 10.0 3 -U5J sp3_sp3_10 C03 C04 C07 N08 180.000 10.0 3 -U5J sp3_sp3_22 H5 C06 O05 C04 180.000 10.0 3 -U5J sp2_sp3_8 C09 N08 C07 C04 120.000 20.0 6 -U5J sp2_sp2_31 C11 C09 N08 C07 180.000 5.0 2 -U5J sp2_sp2_34 O10 C09 N08 H14 180.000 5.0 2 -U5J sp2_sp2_27 N08 C09 C11 C16 180.000 5.0 2 -U5J sp2_sp2_30 O10 C09 C11 C12 180.000 5.0 2 -U5J const_13 C12 C11 C16 C15 0.000 0.0 1 -U5J const_16 C09 C11 C16 O17 0.000 0.0 1 -U5J const_17 C16 C11 C12 C13 0.000 0.0 1 -U5J const_20 C09 C11 C12 H10 0.000 0.0 1 +U5J const_0 C11 C12 C13 C14 0.000 0.0 1 +U5J const_1 C12 C13 C14 C15 0.000 0.0 1 +U5J sp2_sp2_1 C15 C16 O17 C18 180.000 5.0 2 +U5J sp2_sp3_1 O20 C19 C18 O17 120.000 20.0 6 +U5J sp2_sp3_2 C19 C18 O17 C16 180.000 20.0 3 +U5J const_2 C14 C15 C16 O17 180.000 0.0 1 +U5J const_3 C13 C14 C15 C16 0.000 0.0 1 +U5J sp3_sp3_1 H3 C03 C04 C07 180.000 10.0 3 +U5J sp3_sp3_2 C03 C04 O05 C06 180.000 10.0 3 +U5J sp3_sp3_3 C03 C04 C07 N08 180.000 10.0 3 +U5J sp3_sp3_4 H5 C06 O05 C04 180.000 10.0 3 +U5J sp2_sp3_3 C09 N08 C07 C04 120.000 20.0 6 +U5J sp2_sp2_2 O10 C09 N08 C07 0.000 5.0 2 +U5J sp2_sp2_3 O10 C09 C11 C16 0.000 5.0 2 +U5J const_4 C09 C11 C16 O17 0.000 0.0 1 +U5J const_5 C09 C11 C12 C13 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -309,14 +300,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -U5J acedrg 290 "dictionary generator" -U5J acedrg_database 12 "data source" -U5J rdkit 2019.09.1 "Chemoinformatics tool" -U5J servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U5J servalcat 0.4.62 'optimization tool' +U5J acedrg 311 'dictionary generator' +U5J 'acedrg_database' 12 'data source' +U5J rdkit 2019.09.1 'Chemoinformatics tool' +U5J servalcat 0.4.93 'optimization tool' +U5J metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U5U.cif b/u/U5U.cif new file mode 100644 index 0000000000..2bbdcec8f5 --- /dev/null +++ b/u/U5U.cif @@ -0,0 +1,330 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +U5U U5U . NON-POLYMER 35 20 . + +data_comp_U5U +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +U5U PD1 PD1 PD PD 1.00 2.134 8.450 9.681 +U5U N16 N16 N NH0 0 5.433 11.355 9.194 +U5U C15 C15 C C 0 4.531 10.349 9.424 +U5U N12 N12 N N 0 4.959 9.175 9.805 +U5U S17 S17 S S1 -1 2.860 10.529 9.257 +U5U N11 N11 N N 1 4.083 8.138 10.123 +U5U C9 C9 C C 0 4.404 6.931 10.486 +U5U C14 C14 C CR6 0 3.216 6.043 10.699 +U5U C2 C2 C CR16 0 3.239 4.900 11.493 +U5U N13 N13 N NRD6 1 2.059 6.496 10.180 +U5U C8 C8 C CR16 0 0.954 5.762 10.343 +U5U C7 C7 C CR16 0 0.917 4.605 11.081 +U5U C3 C3 C CR16 0 2.080 4.166 11.660 +U5U C1 C1 C CR6 0 5.800 6.454 10.767 +U5U C4 C4 C CR16 0 6.727 7.274 11.408 +U5U C5 C5 C CR16 0 8.023 6.841 11.629 +U5U C6 C6 C CR16 0 8.440 5.624 11.144 +U5U C10 C10 C CR16 0 7.559 4.827 10.454 +U5U C11 C11 C CR16 0 6.259 5.252 10.233 +U5U C12 C12 C CH3 0 4.999 12.713 8.768 +U5U C13 C13 C CH3 0 6.896 11.132 9.363 +U5U H2 H2 H H 0 4.031 4.606 11.879 +U5U H3 H3 H H 0 0.155 6.070 9.946 +U5U H4 H4 H H 0 0.112 4.125 11.185 +U5U H5 H5 H H 0 2.088 3.374 12.171 +U5U H6 H6 H H 0 6.450 8.100 11.764 +U5U H7 H7 H H 0 8.626 7.389 12.103 +U5U H8 H8 H H 0 9.328 5.337 11.285 +U5U H9 H9 H H 0 7.842 3.992 10.120 +U5U H10 H10 H H 0 5.662 4.691 9.769 +U5U H11 H11 H H 0 5.764 13.302 8.650 +U5U H12 H12 H H 0 4.410 13.090 9.445 +U5U H13 H13 H H 0 4.517 12.648 7.925 +U5U H14 H14 H H 0 7.398 11.941 9.160 +U5U H15 H15 H H 0 7.184 10.421 8.763 +U5U H16 H16 H H 0 7.077 10.868 10.282 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +U5U N16 N(CH3)2(CNS) +U5U C15 C(NCC)(NN)(S) +U5U N12 N(CNS)(NC) +U5U S17 S(CNN) +U5U N11 N(CC[6a]2)(NC) +U5U C9 C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NN) +U5U C14 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[6a]N){1|C<3>,2|H<1>} +U5U C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +U5U N13 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +U5U C8 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +U5U C7 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +U5U C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +U5U C1 C[6a](C[6a]C[6a]H)2(CC[6a]N){1|C<3>,2|H<1>} +U5U C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +U5U C5 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +U5U C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +U5U C10 C[6a](C[6a]C[6a]H)2(H){1|H<1>,2|C<3>} +U5U C11 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>} +U5U C12 C(NCC)(H)3 +U5U C13 C(NCC)(H)3 +U5U H2 H(C[6a]C[6a]2) +U5U H3 H(C[6a]C[6a]N[6a]) +U5U H4 H(C[6a]C[6a]2) +U5U H5 H(C[6a]C[6a]2) +U5U H6 H(C[6a]C[6a]2) +U5U H7 H(C[6a]C[6a]2) +U5U H8 H(C[6a]C[6a]2) +U5U H9 H(C[6a]C[6a]2) +U5U H10 H(C[6a]C[6a]2) +U5U H11 H(CHHN) +U5U H12 H(CHHN) +U5U H13 H(CHHN) +U5U H14 H(CHHN) +U5U H15 H(CHHN) +U5U H16 H(CHHN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +U5U S17 PD1 SINGLE n 2.28 0.04 2.28 0.04 +U5U PD1 N11 SINGLE n 2.06 0.04 2.06 0.04 +U5U PD1 N13 SINGLE n 2.06 0.04 2.06 0.04 +U5U C15 S17 SINGLE n 1.674 0.0190 1.674 0.0190 +U5U N16 C13 SINGLE n 1.450 0.0200 1.450 0.0200 +U5U N16 C12 SINGLE n 1.450 0.0200 1.450 0.0200 +U5U N16 C15 SINGLE n 1.325 0.0200 1.325 0.0200 +U5U C15 N12 DOUBLE n 1.284 0.0200 1.284 0.0200 +U5U N12 N11 SINGLE n 1.381 0.0200 1.381 0.0200 +U5U N11 C9 DOUBLE n 1.294 0.0100 1.294 0.0100 +U5U N13 C8 DOUBLE y 1.338 0.0108 1.338 0.0108 +U5U C14 N13 SINGLE y 1.346 0.0100 1.346 0.0100 +U5U C8 C7 SINGLE y 1.376 0.0147 1.376 0.0147 +U5U C9 C14 SINGLE n 1.487 0.0100 1.487 0.0100 +U5U C9 C1 SINGLE n 1.490 0.0100 1.490 0.0100 +U5U C14 C2 DOUBLE y 1.387 0.0100 1.387 0.0100 +U5U C1 C4 DOUBLE y 1.389 0.0107 1.389 0.0107 +U5U C4 C5 SINGLE y 1.385 0.0100 1.385 0.0100 +U5U C1 C11 SINGLE y 1.389 0.0107 1.389 0.0107 +U5U C5 C6 DOUBLE y 1.376 0.0130 1.376 0.0130 +U5U C7 C3 DOUBLE y 1.373 0.0140 1.373 0.0140 +U5U C10 C11 DOUBLE y 1.385 0.0100 1.385 0.0100 +U5U C2 C3 SINGLE y 1.380 0.0102 1.380 0.0102 +U5U C6 C10 SINGLE y 1.376 0.0130 1.376 0.0130 +U5U C2 H2 SINGLE n 1.085 0.0150 0.933 0.0200 +U5U C8 H3 SINGLE n 1.085 0.0150 0.944 0.0200 +U5U C7 H4 SINGLE n 1.085 0.0150 0.943 0.0187 +U5U C3 H5 SINGLE n 1.085 0.0150 0.943 0.0195 +U5U C4 H6 SINGLE n 1.085 0.0150 0.942 0.0169 +U5U C5 H7 SINGLE n 1.085 0.0150 0.943 0.0175 +U5U C6 H8 SINGLE n 1.085 0.0150 0.944 0.0170 +U5U C10 H9 SINGLE n 1.085 0.0150 0.943 0.0175 +U5U C11 H10 SINGLE n 1.085 0.0150 0.942 0.0169 +U5U C12 H11 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C12 H12 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C12 H13 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C13 H14 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C13 H15 SINGLE n 1.092 0.0100 0.973 0.0189 +U5U C13 H16 SINGLE n 1.092 0.0100 0.973 0.0189 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +U5U PD1 S17 C15 109.47 5.0 +U5U PD1 N11 N12 121.8635 5.0 +U5U PD1 N11 C9 121.8635 5.0 +U5U PD1 N13 C8 121.1365 5.0 +U5U PD1 N13 C14 121.1365 5.0 +U5U C13 N16 C12 115.999 1.63 +U5U C13 N16 C15 122.001 3.00 +U5U C12 N16 C15 122.001 3.00 +U5U S17 C15 N16 120.623 3.00 +U5U S17 C15 N12 121.746 3.00 +U5U N16 C15 N12 117.631 3.00 +U5U C15 N12 N11 119.278 2.42 +U5U N12 N11 C9 116.273 3.00 +U5U N11 C9 C14 122.122 3.00 +U5U N11 C9 C1 119.276 3.00 +U5U C14 C9 C1 118.603 1.50 +U5U N13 C14 C9 117.060 1.50 +U5U N13 C14 C2 121.901 1.50 +U5U C9 C14 C2 121.039 1.50 +U5U C14 C2 C3 119.108 1.50 +U5U C14 C2 H2 120.343 1.50 +U5U C3 C2 H2 120.549 1.50 +U5U C8 N13 C14 117.727 1.50 +U5U N13 C8 C7 123.681 1.50 +U5U N13 C8 H3 117.890 1.50 +U5U C7 C8 H3 118.429 1.50 +U5U C8 C7 C3 118.491 1.50 +U5U C8 C7 H4 120.683 1.50 +U5U C3 C7 H4 120.818 1.50 +U5U C7 C3 C2 119.100 1.50 +U5U C7 C3 H5 120.465 1.50 +U5U C2 C3 H5 120.434 1.50 +U5U C9 C1 C4 120.556 1.50 +U5U C9 C1 C11 120.556 1.50 +U5U C4 C1 C11 118.888 1.50 +U5U C1 C4 C5 120.387 1.50 +U5U C1 C4 H6 119.859 1.50 +U5U C5 C4 H6 119.754 1.50 +U5U C4 C5 C6 120.215 1.50 +U5U C4 C5 H7 119.837 1.50 +U5U C6 C5 H7 119.948 1.50 +U5U C5 C6 C10 119.907 1.50 +U5U C5 C6 H8 120.046 1.50 +U5U C10 C6 H8 120.046 1.50 +U5U C11 C10 C6 120.215 1.50 +U5U C11 C10 H9 119.837 1.50 +U5U C6 C10 H9 119.948 1.50 +U5U C1 C11 C10 120.387 1.50 +U5U C1 C11 H10 119.859 1.50 +U5U C10 C11 H10 119.754 1.50 +U5U N16 C12 H11 109.472 1.50 +U5U N16 C12 H12 109.472 1.50 +U5U N16 C12 H13 109.472 1.50 +U5U H11 C12 H12 109.430 1.62 +U5U H11 C12 H13 109.430 1.62 +U5U H12 C12 H13 109.430 1.62 +U5U N16 C13 H14 109.472 1.50 +U5U N16 C13 H15 109.472 1.50 +U5U N16 C13 H16 109.472 1.50 +U5U H14 C13 H15 109.430 1.62 +U5U H14 C13 H16 109.430 1.62 +U5U H15 C13 H16 109.430 1.62 +U5U N11 PD1 S17 90.0 5.0 +U5U N11 PD1 N13 90.0 5.0 +U5U S17 PD1 N13 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +U5U sp2_sp2_1 S17 C15 N16 C13 0.000 5.0 2 +U5U sp2_sp3_1 C13 N16 C12 H11 0.000 20.0 6 +U5U sp2_sp3_2 C12 N16 C13 H14 0.000 20.0 6 +U5U const_0 C2 C3 C7 C8 0.000 0.0 1 +U5U const_1 C9 C1 C4 C5 180.000 0.0 1 +U5U const_2 C9 C1 C11 C10 180.000 0.0 1 +U5U const_3 C1 C4 C5 C6 0.000 0.0 1 +U5U const_4 C4 C5 C6 C10 0.000 0.0 1 +U5U const_5 C11 C10 C6 C5 0.000 0.0 1 +U5U const_6 C6 C10 C11 C1 0.000 0.0 1 +U5U sp2_sp2_2 S17 C15 N12 N11 180.000 5.0 2 +U5U sp2_sp2_3 C9 N11 N12 C15 180.000 5.0 2 +U5U sp2_sp2_4 C14 C9 N11 N12 180.000 5.0 2 +U5U sp2_sp2_5 C4 C1 C9 N11 0.000 5.0 2 +U5U sp2_sp2_6 N13 C14 C9 N11 180.000 5.0 2 +U5U const_7 C9 C14 C2 C3 180.000 0.0 1 +U5U const_8 C9 C14 N13 C8 180.000 0.0 1 +U5U const_9 C14 C2 C3 C7 0.000 0.0 1 +U5U const_10 C7 C8 N13 C14 0.000 0.0 1 +U5U const_11 C3 C7 C8 N13 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +U5U plan-6 PD1 0.060 +U5U plan-6 N11 0.060 +U5U plan-6 N12 0.060 +U5U plan-6 C9 0.060 +U5U plan-7 PD1 0.060 +U5U plan-7 N13 0.060 +U5U plan-7 C8 0.060 +U5U plan-7 C14 0.060 +U5U plan-1 C14 0.020 +U5U plan-1 C2 0.020 +U5U plan-1 C3 0.020 +U5U plan-1 C7 0.020 +U5U plan-1 C8 0.020 +U5U plan-1 C9 0.020 +U5U plan-1 H2 0.020 +U5U plan-1 H3 0.020 +U5U plan-1 H4 0.020 +U5U plan-1 H5 0.020 +U5U plan-1 N13 0.020 +U5U plan-2 C1 0.020 +U5U plan-2 C10 0.020 +U5U plan-2 C11 0.020 +U5U plan-2 C4 0.020 +U5U plan-2 C5 0.020 +U5U plan-2 C6 0.020 +U5U plan-2 C9 0.020 +U5U plan-2 H10 0.020 +U5U plan-2 H6 0.020 +U5U plan-2 H7 0.020 +U5U plan-2 H8 0.020 +U5U plan-2 H9 0.020 +U5U plan-3 C12 0.020 +U5U plan-3 C13 0.020 +U5U plan-3 C15 0.020 +U5U plan-3 N16 0.020 +U5U plan-4 C15 0.020 +U5U plan-4 N12 0.020 +U5U plan-4 N16 0.020 +U5U plan-4 S17 0.020 +U5U plan-5 C1 0.020 +U5U plan-5 C14 0.020 +U5U plan-5 C9 0.020 +U5U plan-5 N11 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +U5U ring-1 C14 YES +U5U ring-1 C2 YES +U5U ring-1 N13 YES +U5U ring-1 C8 YES +U5U ring-1 C7 YES +U5U ring-1 C3 YES +U5U ring-2 C1 YES +U5U ring-2 C4 YES +U5U ring-2 C5 YES +U5U ring-2 C6 YES +U5U ring-2 C10 YES +U5U ring-2 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +U5U acedrg 311 'dictionary generator' +U5U 'acedrg_database' 12 'data source' +U5U rdkit 2019.09.1 'Chemoinformatics tool' +U5U servalcat 0.4.93 'optimization tool' +U5U metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U7U.cif b/u/U7U.cif index b696caf4e9..edd11f0cb8 100644 --- a/u/U7U.cif +++ b/u/U7U.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level U7U U7U "Mn-Mo(6)-O(24)-C(10) cluster" NON-POLYMER 52 34 . data_comp_U7U - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,65 +20,65 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U7U MN1 MN1 MN MN 6.00 17.817 -8.329 0.817 -U7U MO1 MO1 MO MO 10.00 16.797 -7.673 -1.482 -U7U MO2 MO2 MO MO 10.00 20.284 -7.725 1.363 -U7U MO3 MO3 MO MO 10.00 19.266 -7.069 -0.932 -U7U MO4 MO4 MO MO 10.00 15.352 -8.932 0.266 -U7U MO5 MO5 MO MO 10.00 18.833 -8.987 3.115 -U7U MO6 MO6 MO MO 10.00 16.369 -9.590 2.567 -U7U C01 C01 C CH3 0 19.129 -12.160 -0.859 -U7U C02 C02 C CH3 0 16.507 -4.496 2.494 -U7U C1 C1 C CT 0 18.665 -10.807 -0.267 -U7U C2 C2 C CH2 0 18.658 -9.743 -1.407 -U7U C3 C3 C CH2 0 19.662 -10.390 0.858 -U7U C4 C4 C CH2 0 17.231 -10.986 0.317 -U7U C5 C5 C CT 0 16.969 -5.849 1.902 -U7U C6 C6 C CH2 0 15.973 -6.265 0.776 -U7U C7 C7 C CH2 0 18.404 -5.671 1.317 -U7U C8 C8 C CH2 0 16.976 -6.914 3.041 -U7U O1 O1 O OC -1 18.959 -6.858 0.732 -U7U O10 O10 O O -2 20.023 -7.770 3.045 -U7U O11 O11 O O -2 19.973 -7.103 -2.479 -U7U O12 O12 O O -2 16.868 -7.864 -3.171 -U7U O13 O13 O O -2 21.422 -6.482 1.594 -U7U O14 O14 O O -2 20.141 -5.656 -1.295 -U7U O15 O15 O OC -1 17.388 -8.224 2.627 -U7U O16 O16 O OC -1 16.675 -9.800 0.902 -U7U O17 O17 O O -2 13.798 -8.347 -0.104 -U7U O18 O18 O O -2 14.906 -9.021 1.907 -U7U O19 O19 O O -2 20.015 -9.895 3.936 -U7U O2 O2 O OC -1 16.286 -7.511 0.137 -U7U O20 O20 O O -2 17.725 -10.259 3.351 -U7U O21 O21 O O -2 15.492 -11.002 2.929 -U7U O22 O22 O O -2 14.213 -10.175 0.038 -U7U O23 O23 O O -2 18.762 -8.796 4.804 -U7U O24 O24 O O -2 15.665 -9.554 4.115 -U7U O3 O3 O OC -1 18.244 -8.433 -0.995 -U7U O4 O4 O OC -1 19.349 -9.144 1.497 -U7U O5 O5 O O -2 15.614 -6.764 -2.300 -U7U O6 O6 O O -2 17.910 -6.406 -1.721 -U7U O7 O7 O O -2 21.840 -8.307 1.732 -U7U O8 O8 O O -2 20.732 -7.642 -0.279 -U7U O9 O9 O O -2 15.614 -8.898 -1.417 -U7U H1 H1 H H 0 19.141 -12.843 -0.161 -U7U H2 H2 H H 0 20.027 -12.071 -1.232 -U7U H3 H3 H H 0 18.517 -12.441 -1.568 -U7U H4 H4 H H 0 17.118 -4.216 3.202 -U7U H5 H5 H H 0 15.608 -4.585 2.866 -U7U H6 H6 H H 0 16.495 -3.813 1.796 -U7U H7 H7 H H 0 18.057 -10.032 -2.126 -U7U H8 H8 H H 0 19.556 -9.664 -1.792 -U7U H9 H9 H H 0 20.567 -10.316 0.487 -U7U H10 H10 H H 0 19.686 -11.083 1.551 -U7U H11 H11 H H 0 17.239 -11.682 1.007 -U7U H12 H12 H H 0 16.620 -11.283 -0.390 -U7U H13 H13 H H 0 15.949 -5.573 0.083 -U7U H14 H14 H H 0 15.068 -6.340 1.146 -U7U H15 H15 H H 0 19.015 -5.375 2.024 -U7U H16 H16 H H 0 18.396 -4.975 0.627 -U7U H17 H17 H H 0 16.078 -6.992 3.426 -U7U H18 H18 H H 0 17.578 -6.626 3.760 +U7U MN1 MN1 MN MN 6.00 17.796 -8.339 0.824 +U7U MO2 MO2 MO MO 10.00 20.401 -7.745 1.304 +U7U MO3 MO3 MO MO 10.00 19.283 -7.118 -1.091 +U7U MO5 MO5 MO MO 10.00 18.921 -8.944 3.245 +U7U MO1 MO1 MO MO 10.00 16.667 -7.681 -1.581 +U7U MO6 MO6 MO MO 10.00 16.336 -9.578 2.739 +U7U MO4 MO4 MO MO 10.00 15.204 -8.945 0.316 +U7U C01 C01 C CH3 0 18.997 -12.098 -0.720 +U7U C02 C02 C CH3 0 16.629 -4.562 2.356 +U7U C1 C1 C CT 0 18.560 -10.724 -0.156 +U7U C2 C2 C CH2 0 18.537 -9.694 -1.330 +U7U C3 C3 C CH2 0 19.592 -10.286 0.931 +U7U C4 C4 C CH2 0 17.135 -10.877 0.468 +U7U C5 C5 C CT 0 17.053 -5.942 1.797 +U7U C6 C6 C CH2 0 16.016 -6.376 0.715 +U7U C7 C7 C CH2 0 18.477 -5.804 1.168 +U7U C8 C8 C CH2 0 17.071 -6.967 2.975 +U7U O1 O1 O OC -1 19.027 -7.007 0.598 +U7U O10 O10 O O -2 20.114 -7.760 2.978 +U7U O11 O11 O O -1 19.948 -7.204 -2.655 +U7U O12 O12 O O -1 16.710 -7.993 -3.253 +U7U O13 O13 O O -1 21.536 -6.489 1.485 +U7U O14 O14 O O -1 20.142 -5.709 -1.504 +U7U O15 O15 O OC -1 17.464 -8.302 2.621 +U7U O16 O16 O OC -1 16.571 -9.681 1.044 +U7U O17 O17 O O -1 13.657 -8.325 -0.029 +U7U O18 O18 O O -2 14.899 -9.079 1.982 +U7U O19 O19 O O -1 20.106 -9.891 4.014 +U7U O2 O2 O OC -1 16.279 -7.638 0.083 +U7U O20 O20 O O -2 17.772 -10.189 3.417 +U7U O21 O21 O O -1 15.495 -10.996 3.161 +U7U O22 O22 O O -1 14.074 -10.201 0.116 +U7U O23 O23 O O -1 18.884 -8.665 4.923 +U7U O24 O24 O O -1 15.678 -9.460 4.304 +U7U O3 O3 O OC -1 18.121 -8.364 -0.979 +U7U O4 O4 O OC -1 19.315 -9.032 1.578 +U7U O5 O5 O O -1 15.479 -6.756 -2.373 +U7U O6 O6 O O -2 17.876 -6.507 -1.821 +U7U O7 O7 O O -1 21.959 -8.332 1.658 +U7U O8 O8 O O -2 20.736 -7.603 -0.356 +U7U O9 O9 O O -2 15.548 -8.943 -1.350 +U7U H1 H1 H H 0 19.021 -12.760 -0.002 +U7U H2 H2 H H 0 19.887 -12.027 -1.116 +U7U H3 H3 H H 0 18.367 -12.393 -1.405 +U7U H4 H4 H H 0 17.265 -4.269 3.038 +U7U H5 H5 H H 0 15.740 -4.623 2.756 +U7U H6 H6 H H 0 16.610 -3.903 1.636 +U7U H7 H7 H H 0 17.935 -10.014 -2.035 +U7U H8 H8 H H 0 19.431 -9.629 -1.727 +U7U H9 H9 H H 0 20.483 -10.220 0.529 +U7U H10 H10 H H 0 19.644 -10.971 1.629 +U7U H11 H11 H H 0 17.158 -11.559 1.171 +U7U H12 H12 H H 0 16.511 -11.198 -0.215 +U7U H13 H13 H H 0 15.975 -5.697 0.009 +U7U H14 H14 H H 0 15.123 -6.427 1.116 +U7U H15 H15 H H 0 19.107 -5.489 1.850 +U7U H16 H16 H H 0 18.459 -5.127 0.461 +U7U H17 H17 H H 0 16.179 -7.019 3.379 +U7U H18 H18 H H 0 17.684 -6.655 3.672 loop_ _chem_comp_acedrg.comp_id @@ -148,48 +147,48 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U7U O1 MN1 SING n 1.92 0.05 1.92 0.05 -U7U O1 MO2 SING n 1.7 0.02 1.7 0.02 -U7U O1 MO3 SING n 1.7 0.02 1.7 0.02 -U7U O10 MO2 SING n 1.7 0.02 1.7 0.02 -U7U O10 MO5 SING n 1.7 0.02 1.7 0.02 -U7U O11 MO3 SING n 1.7 0.02 1.7 0.02 -U7U O12 MO1 SING n 1.7 0.02 1.7 0.02 -U7U O13 MO2 SING n 1.7 0.02 1.7 0.02 -U7U O14 MO3 SING n 1.7 0.02 1.7 0.02 -U7U O15 MN1 SING n 1.92 0.05 1.92 0.05 -U7U O15 MO5 SING n 1.7 0.02 1.7 0.02 -U7U O15 MO6 SING n 1.7 0.02 1.7 0.02 -U7U O16 MN1 SING n 1.92 0.05 1.92 0.05 -U7U O16 MO4 SING n 1.7 0.02 1.7 0.02 -U7U O16 MO6 SING n 1.7 0.02 1.7 0.02 -U7U O17 MO4 SING n 1.7 0.02 1.7 0.02 -U7U O18 MO4 SING n 1.7 0.02 1.7 0.02 -U7U O18 MO6 SING n 1.7 0.02 1.7 0.02 -U7U O19 MO5 SING n 1.7 0.02 1.7 0.02 -U7U O2 MN1 SING n 1.92 0.05 1.92 0.05 -U7U O2 MO1 SING n 1.7 0.02 1.7 0.02 -U7U O2 MO4 SING n 1.7 0.02 1.7 0.02 -U7U O20 MO5 SING n 1.7 0.02 1.7 0.02 -U7U O20 MO6 SING n 1.7 0.02 1.7 0.02 -U7U O21 MO6 SING n 1.7 0.02 1.7 0.02 -U7U O22 MO4 SING n 1.7 0.02 1.7 0.02 -U7U O23 MO5 SING n 1.7 0.02 1.7 0.02 -U7U O24 MO6 SING n 1.7 0.02 1.7 0.02 -U7U O3 MN1 SING n 1.92 0.05 1.92 0.05 -U7U O3 MO1 SING n 1.7 0.02 1.7 0.02 -U7U O3 MO3 SING n 1.7 0.02 1.7 0.02 -U7U O4 MN1 SING n 1.92 0.05 1.92 0.05 -U7U O4 MO2 SING n 1.7 0.02 1.7 0.02 -U7U O4 MO5 SING n 1.7 0.02 1.7 0.02 -U7U O5 MO1 SING n 1.7 0.02 1.7 0.02 -U7U O6 MO1 SING n 1.7 0.02 1.7 0.02 -U7U O6 MO3 SING n 1.7 0.02 1.7 0.02 -U7U O7 MO2 SING n 1.7 0.02 1.7 0.02 -U7U O8 MO2 SING n 1.7 0.02 1.7 0.02 -U7U O8 MO3 SING n 1.7 0.02 1.7 0.02 -U7U O9 MO1 SING n 1.7 0.02 1.7 0.02 -U7U O9 MO4 SING n 1.7 0.02 1.7 0.02 +U7U O1 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O1 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O1 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O10 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O10 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O11 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O12 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O13 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O14 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O15 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O15 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O15 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O16 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O16 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O16 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O17 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O18 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O18 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O19 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O2 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O2 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O2 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O20 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O20 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O21 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O22 MO4 SINGLE n 1.7 0.02 1.7 0.02 +U7U O23 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O24 MO6 SINGLE n 1.7 0.02 1.7 0.02 +U7U O3 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O3 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O3 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O4 MN1 SINGLE n 1.92 0.05 1.92 0.05 +U7U O4 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O4 MO5 SINGLE n 1.7 0.02 1.7 0.02 +U7U O5 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O6 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O6 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O7 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O8 MO2 SINGLE n 1.7 0.02 1.7 0.02 +U7U O8 MO3 SINGLE n 1.7 0.02 1.7 0.02 +U7U O9 MO1 SINGLE n 1.7 0.02 1.7 0.02 +U7U O9 MO4 SINGLE n 1.7 0.02 1.7 0.02 U7U C01 C1 SINGLE n 1.532 0.0118 1.532 0.0118 U7U C02 C5 SINGLE n 1.532 0.0118 1.532 0.0118 U7U C1 C2 SINGLE n 1.517 0.0200 1.517 0.0200 @@ -231,21 +230,45 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd U7U MN1 O1 C7 109.47 5.0 +U7U MN1 O1 MO2 109.47 5.0 +U7U MN1 O1 MO3 109.47 5.0 U7U MN1 O15 C8 109.47 5.0 +U7U MN1 O15 MO5 109.47 5.0 +U7U MN1 O15 MO6 109.47 5.0 U7U MN1 O16 C4 109.47 5.0 +U7U MN1 O16 MO4 109.47 5.0 +U7U MN1 O16 MO6 109.47 5.0 U7U MN1 O2 C6 109.47 5.0 +U7U MN1 O2 MO1 109.47 5.0 +U7U MN1 O2 MO4 109.47 5.0 U7U MN1 O3 C2 109.47 5.0 +U7U MN1 O3 MO1 109.47 5.0 +U7U MN1 O3 MO3 109.47 5.0 U7U MN1 O4 C3 109.47 5.0 +U7U MN1 O4 MO2 109.47 5.0 +U7U MN1 O4 MO5 109.47 5.0 U7U MO2 O1 C7 109.47 5.0 +U7U MO2 O1 MO3 109.47 5.0 +U7U MO2 O10 MO5 109.47 5.0 U7U MO2 O4 C3 109.47 5.0 +U7U MO2 O4 MO5 109.47 5.0 +U7U MO2 O8 MO3 109.47 5.0 U7U MO3 O1 C7 109.47 5.0 U7U MO3 O3 C2 109.47 5.0 +U7U MO3 O3 MO1 109.47 5.0 +U7U MO3 O6 MO1 109.47 5.0 U7U MO5 O15 C8 109.47 5.0 +U7U MO5 O15 MO6 109.47 5.0 +U7U MO5 O20 MO6 109.47 5.0 U7U MO5 O4 C3 109.47 5.0 U7U MO1 O2 C6 109.47 5.0 +U7U MO1 O2 MO4 109.47 5.0 U7U MO1 O3 C2 109.47 5.0 +U7U MO1 O9 MO4 109.47 5.0 U7U MO6 O15 C8 109.47 5.0 U7U MO6 O16 C4 109.47 5.0 +U7U MO6 O16 MO4 109.47 5.0 +U7U MO6 O18 MO4 109.47 5.0 U7U MO4 O16 C4 109.47 5.0 U7U MO4 O2 C6 109.47 5.0 U7U C1 C01 H1 109.526 1.50 @@ -308,111 +331,111 @@ U7U C5 C8 H18 109.547 1.50 U7U O15 C8 H17 109.206 3.00 U7U O15 C8 H18 109.206 3.00 U7U H17 C8 H18 108.532 3.00 -U7U O3 MN1 O1 90.01 6.53 -U7U O3 MN1 O15 180.0 10.146 -U7U O3 MN1 O16 90.01 6.53 -U7U O3 MN1 O2 90.01 6.53 -U7U O3 MN1 O4 90.01 6.53 -U7U O1 MN1 O15 90.01 6.53 -U7U O1 MN1 O16 180.0 10.146 -U7U O1 MN1 O2 90.01 6.53 -U7U O1 MN1 O4 90.01 6.53 -U7U O15 MN1 O16 90.01 6.53 -U7U O15 MN1 O2 90.01 6.53 -U7U O15 MN1 O4 90.01 6.53 -U7U O16 MN1 O2 90.01 6.53 -U7U O16 MN1 O4 90.01 6.53 -U7U O2 MN1 O4 180.0 10.146 -U7U O5 MO1 O12 89.156 10.996 -U7U O5 MO1 O3 159.826 8.68 -U7U O5 MO1 O6 89.156 10.996 -U7U O5 MO1 O9 89.156 10.996 -U7U O5 MO1 O2 89.156 10.996 -U7U O12 MO1 O3 89.156 10.996 -U7U O12 MO1 O6 89.156 10.996 -U7U O12 MO1 O9 89.156 10.996 -U7U O12 MO1 O2 159.826 8.68 -U7U O3 MO1 O6 89.156 10.996 -U7U O3 MO1 O9 89.156 10.996 -U7U O3 MO1 O2 89.156 10.996 -U7U O6 MO1 O9 159.826 8.68 -U7U O6 MO1 O2 89.156 10.996 -U7U O9 MO1 O2 89.156 10.996 -U7U O8 MO2 O1 89.153 11.053 -U7U O8 MO2 O10 159.695 8.658 -U7U O8 MO2 O4 89.153 11.053 -U7U O8 MO2 O13 89.153 11.053 -U7U O8 MO2 O7 89.153 11.053 -U7U O1 MO2 O10 89.153 11.053 -U7U O1 MO2 O4 89.153 11.053 -U7U O1 MO2 O13 89.153 11.053 -U7U O1 MO2 O7 159.695 8.658 -U7U O10 MO2 O4 89.153 11.053 -U7U O10 MO2 O13 89.153 11.053 -U7U O10 MO2 O7 89.153 11.053 -U7U O4 MO2 O13 159.695 8.658 -U7U O4 MO2 O7 89.153 11.053 -U7U O13 MO2 O7 89.153 11.053 -U7U O11 MO3 O14 89.148 11.03 -U7U O11 MO3 O3 89.148 11.03 -U7U O11 MO3 O6 89.148 11.03 -U7U O11 MO3 O8 89.148 11.03 -U7U O11 MO3 O1 159.706 8.571 -U7U O14 MO3 O3 159.706 8.571 -U7U O14 MO3 O6 89.148 11.03 -U7U O14 MO3 O8 89.148 11.03 -U7U O14 MO3 O1 89.148 11.03 -U7U O3 MO3 O6 89.148 11.03 -U7U O3 MO3 O8 89.148 11.03 -U7U O3 MO3 O1 89.148 11.03 -U7U O6 MO3 O8 159.706 8.571 -U7U O6 MO3 O1 89.148 11.03 -U7U O8 MO3 O1 89.148 11.03 -U7U O22 MO4 O17 89.162 10.977 -U7U O22 MO4 O9 89.162 10.977 -U7U O22 MO4 O18 89.162 10.977 -U7U O22 MO4 O16 89.162 10.977 -U7U O22 MO4 O2 159.856 8.653 -U7U O17 MO4 O9 89.162 10.977 -U7U O17 MO4 O18 89.162 10.977 -U7U O17 MO4 O16 159.791 8.499 -U7U O17 MO4 O2 89.162 10.977 -U7U O9 MO4 O18 159.791 8.499 -U7U O9 MO4 O16 89.162 10.977 -U7U O9 MO4 O2 89.162 10.977 -U7U O18 MO4 O16 89.162 10.977 -U7U O18 MO4 O2 89.162 10.977 -U7U O16 MO4 O2 89.162 10.977 -U7U O20 MO5 O19 89.149 11.045 -U7U O20 MO5 O10 159.73 8.717 -U7U O20 MO5 O15 89.149 11.045 -U7U O20 MO5 O4 89.149 11.045 -U7U O20 MO5 O23 89.149 11.045 -U7U O19 MO5 O10 89.149 11.045 -U7U O19 MO5 O15 159.73 8.717 -U7U O19 MO5 O4 89.149 11.045 -U7U O19 MO5 O23 89.149 11.045 -U7U O10 MO5 O15 89.149 11.045 -U7U O10 MO5 O4 89.149 11.045 -U7U O10 MO5 O23 89.149 11.045 -U7U O15 MO5 O4 89.149 11.045 -U7U O15 MO5 O23 89.149 11.045 -U7U O4 MO5 O23 159.73 8.717 -U7U O21 MO6 O20 89.158 11.011 -U7U O21 MO6 O18 89.158 11.011 -U7U O21 MO6 O15 159.801 8.7 -U7U O21 MO6 O16 89.158 11.011 -U7U O21 MO6 O24 89.158 11.011 -U7U O20 MO6 O18 159.801 8.7 -U7U O20 MO6 O15 89.158 11.011 -U7U O20 MO6 O16 89.158 11.011 -U7U O20 MO6 O24 89.158 11.011 -U7U O18 MO6 O15 89.158 11.011 -U7U O18 MO6 O16 89.158 11.011 -U7U O18 MO6 O24 89.158 11.011 -U7U O15 MO6 O16 89.158 11.011 -U7U O15 MO6 O24 89.158 11.011 -U7U O16 MO6 O24 159.801 8.7 +U7U O3 MN1 O1 90.01 6.55 +U7U O3 MN1 O15 180.0 10.18 +U7U O3 MN1 O16 90.01 6.55 +U7U O3 MN1 O2 90.01 6.55 +U7U O3 MN1 O4 90.01 6.55 +U7U O1 MN1 O15 90.01 6.55 +U7U O1 MN1 O16 180.0 10.18 +U7U O1 MN1 O2 90.01 6.55 +U7U O1 MN1 O4 90.01 6.55 +U7U O15 MN1 O16 90.01 6.55 +U7U O15 MN1 O2 90.01 6.55 +U7U O15 MN1 O4 90.01 6.55 +U7U O16 MN1 O2 90.01 6.55 +U7U O16 MN1 O4 90.01 6.55 +U7U O2 MN1 O4 180.0 10.18 +U7U O5 MO1 O12 89.16 11.02 +U7U O5 MO1 O3 159.75 8.6 +U7U O5 MO1 O6 89.16 11.02 +U7U O5 MO1 O9 89.16 11.02 +U7U O5 MO1 O2 89.16 11.02 +U7U O12 MO1 O3 89.16 11.02 +U7U O12 MO1 O6 89.16 11.02 +U7U O12 MO1 O9 89.16 11.02 +U7U O12 MO1 O2 159.69 8.45 +U7U O3 MO1 O6 89.16 11.02 +U7U O3 MO1 O9 89.16 11.02 +U7U O3 MO1 O2 89.16 11.02 +U7U O6 MO1 O9 159.69 8.45 +U7U O6 MO1 O2 89.16 11.02 +U7U O9 MO1 O2 89.16 11.02 +U7U O8 MO2 O1 89.16 10.98 +U7U O8 MO2 O10 159.83 8.61 +U7U O8 MO2 O4 89.16 10.98 +U7U O8 MO2 O13 89.16 10.98 +U7U O8 MO2 O7 89.16 10.98 +U7U O1 MO2 O10 89.16 10.98 +U7U O1 MO2 O4 89.16 10.98 +U7U O1 MO2 O13 89.16 10.98 +U7U O1 MO2 O7 159.83 8.61 +U7U O10 MO2 O4 89.16 10.98 +U7U O10 MO2 O13 89.16 10.98 +U7U O10 MO2 O7 89.16 10.98 +U7U O4 MO2 O13 159.77 8.46 +U7U O4 MO2 O7 89.16 10.98 +U7U O13 MO2 O7 89.16 10.98 +U7U O11 MO3 O14 89.16 10.98 +U7U O11 MO3 O3 89.16 10.98 +U7U O11 MO3 O6 89.16 10.98 +U7U O11 MO3 O8 89.16 10.98 +U7U O11 MO3 O1 159.76 8.4 +U7U O14 MO3 O3 159.82 8.55 +U7U O14 MO3 O6 89.16 10.98 +U7U O14 MO3 O8 89.16 10.98 +U7U O14 MO3 O1 89.16 10.98 +U7U O3 MO3 O6 89.16 10.98 +U7U O3 MO3 O8 89.16 10.98 +U7U O3 MO3 O1 89.16 10.98 +U7U O6 MO3 O8 159.82 8.55 +U7U O6 MO3 O1 89.16 10.98 +U7U O8 MO3 O1 89.16 10.98 +U7U O22 MO4 O17 89.16 10.98 +U7U O22 MO4 O9 89.16 10.98 +U7U O22 MO4 O18 89.16 10.98 +U7U O22 MO4 O16 89.16 10.98 +U7U O22 MO4 O2 159.82 8.6 +U7U O17 MO4 O9 89.16 10.98 +U7U O17 MO4 O18 89.16 10.98 +U7U O17 MO4 O16 159.82 8.6 +U7U O17 MO4 O2 89.16 10.98 +U7U O9 MO4 O18 159.76 8.45 +U7U O9 MO4 O16 89.16 10.98 +U7U O9 MO4 O2 89.16 10.98 +U7U O18 MO4 O16 89.16 10.98 +U7U O18 MO4 O2 89.16 10.98 +U7U O16 MO4 O2 89.16 10.98 +U7U O20 MO5 O19 89.15 11.03 +U7U O20 MO5 O10 159.74 8.63 +U7U O20 MO5 O15 89.15 11.03 +U7U O20 MO5 O4 89.15 11.03 +U7U O20 MO5 O23 89.15 11.03 +U7U O19 MO5 O10 89.15 11.03 +U7U O19 MO5 O15 159.74 8.63 +U7U O19 MO5 O4 89.15 11.03 +U7U O19 MO5 O23 89.15 11.03 +U7U O10 MO5 O15 89.15 11.03 +U7U O10 MO5 O4 89.15 11.03 +U7U O10 MO5 O23 89.15 11.03 +U7U O15 MO5 O4 89.15 11.03 +U7U O15 MO5 O23 89.15 11.03 +U7U O4 MO5 O23 159.74 8.63 +U7U O21 MO6 O20 89.15 11.01 +U7U O21 MO6 O18 89.15 11.01 +U7U O21 MO6 O15 159.74 8.55 +U7U O21 MO6 O16 89.15 11.01 +U7U O21 MO6 O24 89.15 11.01 +U7U O20 MO6 O18 159.74 8.55 +U7U O20 MO6 O15 89.15 11.01 +U7U O20 MO6 O16 89.15 11.01 +U7U O20 MO6 O24 89.15 11.01 +U7U O18 MO6 O15 89.15 11.01 +U7U O18 MO6 O16 89.15 11.01 +U7U O18 MO6 O24 89.15 11.01 +U7U O15 MO6 O16 89.15 11.01 +U7U O15 MO6 O24 89.15 11.01 +U7U O16 MO6 O24 159.74 8.55 loop_ _chem_comp_tor.comp_id @@ -424,14 +447,14 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U7U sp3_sp3_1 H1 C01 C1 C2 180.000 10.0 3 -U7U sp3_sp3_10 H4 C02 C5 C6 180.000 10.0 3 -U7U sp3_sp3_25 C01 C1 C2 O3 -60.000 10.0 3 -U7U sp3_sp3_34 C01 C1 C3 O4 -60.000 10.0 3 -U7U sp3_sp3_43 C01 C1 C4 O16 -60.000 10.0 3 -U7U sp3_sp3_52 C02 C5 C6 O2 -60.000 10.0 3 -U7U sp3_sp3_61 C02 C5 C7 O1 -60.000 10.0 3 -U7U sp3_sp3_70 C02 C5 C8 O15 -60.000 10.0 3 +U7U sp3_sp3_1 H1 C01 C1 C2 180.000 10.0 3 +U7U sp3_sp3_2 H4 C02 C5 C6 180.000 10.0 3 +U7U sp3_sp3_3 C01 C1 C2 O3 -60.000 10.0 3 +U7U sp3_sp3_4 C01 C1 C3 O4 -60.000 10.0 3 +U7U sp3_sp3_5 C01 C1 C4 O16 -60.000 10.0 3 +U7U sp3_sp3_6 C02 C5 C6 O2 -60.000 10.0 3 +U7U sp3_sp3_7 C02 C5 C7 O1 -60.000 10.0 3 +U7U sp3_sp3_8 C02 C5 C8 O15 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -449,14 +472,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -U7U acedrg 289 "dictionary generator" -U7U acedrg_database 12 "data source" -U7U rdkit 2019.09.1 "Chemoinformatics tool" -U7U servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -U7U servalcat 0.4.62 'optimization tool' +U7U acedrg 311 'dictionary generator' +U7U 'acedrg_database' 12 'data source' +U7U rdkit 2019.09.1 'Chemoinformatics tool' +U7U servalcat 0.4.93 'optimization tool' +U7U metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/U8G.cif b/u/U8G.cif index 2e134b1981..c7010f3eec 100644 --- a/u/U8G.cif +++ b/u/U8G.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level U8G U8G . NON-POLYMER 44 21 . data_comp_U8G - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -U8G RH01 RH01 RH RH 1.00 5.832 28.298 -3.931 -U8G C31 C31 C CR5 -1 5.373 26.613 -2.730 -U8G C32 C32 C CH3 0 7.265 25.228 -3.507 -U8G C36 C36 C CH3 0 3.352 27.567 -1.638 -U8G C40 C40 C CR15 0 4.377 25.292 -1.295 -U8G C42 C42 C CR5 0 5.450 24.619 -1.798 -U8G C43 C43 C CH2 0 5.878 23.236 -1.429 -U8G N04 N04 N NR5 0 6.070 25.446 -2.687 -U8G N07 N07 N NR5 1 4.333 26.506 -1.868 -U8G C1 C1 C CH1 0 5.475 22.119 -2.420 -U8G C2 C2 C C 0 6.699 21.310 -2.845 -U8G N1 N1 N N31 0 4.427 21.249 -1.892 -U8G C4 C4 C C 0 4.010 20.131 -2.534 -U8G O2 O2 O O 0 7.154 20.515 -1.866 -U8G O1 O1 O O 0 7.176 21.402 -3.948 -U8G C7 C7 C CH3 0 8.318 19.668 -2.053 -U8G O3 O3 O O 0 4.382 19.043 -1.799 -U8G O4 O4 O O 0 3.388 20.135 -3.607 -U8G C6 C6 C CT 0 4.136 17.611 -2.143 -U8G C8 C8 C CH3 0 4.871 17.248 -3.434 -U8G C9 C9 C CH3 0 2.637 17.322 -2.231 -U8G C10 C10 C CH3 0 4.763 16.928 -0.934 -U8G H1 H1 H H 0 7.326 25.906 -4.198 -U8G H2 H2 H H 0 7.222 24.355 -3.924 -U8G H3 H3 H H 0 8.052 25.275 -2.943 -U8G H4 H4 H H 0 3.776 28.433 -1.737 -U8G H5 H5 H H 0 2.993 27.487 -0.741 -U8G H6 H6 H H 0 2.632 27.487 -2.280 -U8G H7 H7 H H 0 3.761 24.963 -0.652 -U8G H8 H8 H H 0 5.505 23.020 -0.546 -U8G H9 H9 H H 0 6.854 23.225 -1.311 -U8G H10 H10 H H 0 5.116 22.543 -3.239 -U8G H12 H12 H H 0 3.815 21.604 -1.385 -U8G H13 H13 H H 0 8.156 19.057 -2.790 -U8G H14 H14 H H 0 8.483 19.162 -1.241 -U8G H15 H15 H H 0 9.090 20.222 -2.253 -U8G H16 H16 H H 0 4.780 16.294 -3.610 -U8G H17 H17 H H 0 5.814 17.472 -3.350 -U8G H18 H18 H H 0 4.493 17.747 -4.178 -U8G H19 H19 H H 0 2.250 17.812 -2.976 -U8G H20 H20 H H 0 2.199 17.604 -1.408 -U8G H21 H21 H H 0 2.490 16.368 -2.363 -U8G H22 H22 H H 0 4.683 15.961 -1.018 -U8G H23 H23 H H 0 4.312 17.218 -0.121 -U8G H24 H24 H H 0 5.705 17.168 -0.872 +U8G RH01 RH01 RH RH 1.00 -5.854 2.558 0.373 +U8G C31 C31 C CR5 -1 -4.435 1.010 0.664 +U8G C32 C32 C CH3 0 -2.459 2.493 0.779 +U8G C36 C36 C CH3 0 -6.046 -0.885 0.623 +U8G C40 C40 C CR15 0 -3.548 -0.975 0.926 +U8G C42 C42 C CR5 0 -2.537 -0.063 0.974 +U8G C43 C43 C CH2 0 -1.080 -0.368 1.169 +U8G N04 N04 N NR5 0 -3.092 1.171 0.810 +U8G N07 N07 N NR5 1 -4.703 -0.316 0.738 +U8G C1 C1 C CH1 0 -0.309 -0.580 -0.157 +U8G C2 C2 C C 0 -0.649 -1.934 -0.765 +U8G N1 N1 N NH1 0 1.128 -0.479 0.045 +U8G C4 C4 C C 0 1.955 0.444 -0.502 +U8G O2 O2 O O 0 -1.505 -1.807 -1.781 +U8G O1 O1 O O 0 -0.196 -2.970 -0.363 +U8G C7 C7 C CH3 0 -1.978 -2.958 -2.528 +U8G O3 O3 O O 0 3.221 0.201 -0.086 +U8G O4 O4 O O 0 1.595 1.342 -1.247 +U8G C6 C6 C CT 0 4.441 0.962 -0.465 +U8G C8 C8 C CH3 0 5.481 0.199 0.345 +U8G C9 C9 C CH3 0 4.364 2.422 -0.030 +U8G C10 C10 C CH3 0 4.705 0.819 -1.963 +U8G H1 H1 H H 0 -3.075 3.150 0.421 +U8G H2 H2 H H 0 -1.667 2.466 0.221 +U8G H3 H3 H H 0 -2.208 2.747 1.680 +U8G H4 H4 H H 0 -6.696 -0.272 1.000 +U8G H5 H5 H H 0 -6.083 -1.726 1.102 +U8G H6 H6 H H 0 -6.254 -1.038 -0.311 +U8G H7 H7 H H 0 -3.457 -1.916 1.012 +U8G H8 H8 H H 0 -0.995 -1.180 1.716 +U8G H9 H9 H H 0 -0.653 0.359 1.673 +U8G H10 H10 H H 0 -0.593 0.131 -0.805 +U8G H12 H12 H H 0 1.483 -1.090 0.566 +U8G H13 H13 H H 0 -1.220 -3.430 -2.908 +U8G H14 H14 H H 0 -2.565 -2.659 -3.242 +U8G H15 H15 H H 0 -2.465 -3.550 -1.933 +U8G H16 H16 H H 0 6.365 0.580 0.196 +U8G H17 H17 H H 0 5.485 -0.738 0.077 +U8G H18 H18 H H 0 5.263 0.252 1.292 +U8G H19 H19 H H 0 4.173 2.473 0.923 +U8G H20 H20 H H 0 3.655 2.875 -0.519 +U8G H21 H21 H H 0 5.211 2.868 -0.211 +U8G H22 H22 H H 0 5.555 1.236 -2.193 +U8G H23 H23 H H 0 3.992 1.252 -2.464 +U8G H24 H24 H H 0 4.732 -0.124 -2.205 loop_ _chem_comp_acedrg.comp_id @@ -126,8 +125,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -U8G C31 RH01 SING n 2.12 0.12 2.12 0.12 -U8G C42 C43 SINGLE n 1.491 0.0100 1.491 0.0100 +U8G C31 RH01 SINGLE n 2.12 0.12 2.12 0.12 +U8G C42 C43 SINGLE n 1.499 0.0100 1.499 0.0100 U8G C40 C42 DOUBLE y 1.359 0.0133 1.359 0.0133 U8G C40 N07 SINGLE y 1.344 0.0103 1.344 0.0103 U8G C42 N04 SINGLE y 1.359 0.0100 1.359 0.0100 @@ -135,16 +134,16 @@ U8G C36 N07 SINGLE n 1.463 0.0100 1.463 0.0100 U8G C31 N07 DOUBLE y 1.362 0.0200 1.362 0.0200 U8G C32 N04 SINGLE n 1.463 0.0100 1.463 0.0100 U8G C31 N04 SINGLE y 1.362 0.0200 1.362 0.0200 -U8G C43 C1 SINGLE n 1.539 0.0107 1.539 0.0107 -U8G C1 C2 SINGLE n 1.520 0.0112 1.520 0.0112 -U8G C1 N1 SINGLE n 1.454 0.0100 1.454 0.0100 -U8G N1 C4 SINGLE n 1.351 0.0118 1.351 0.0118 -U8G C2 O2 SINGLE n 1.332 0.0131 1.332 0.0131 -U8G C2 O1 DOUBLE n 1.204 0.0100 1.204 0.0100 +U8G C43 C1 SINGLE n 1.547 0.0100 1.547 0.0100 +U8G C1 C2 SINGLE n 1.519 0.0117 1.519 0.0117 +U8G C1 N1 SINGLE n 1.450 0.0100 1.450 0.0100 +U8G N1 C4 SINGLE n 1.345 0.0115 1.345 0.0115 +U8G C2 O2 SINGLE n 1.330 0.0100 1.330 0.0100 +U8G C2 O1 DOUBLE n 1.198 0.0100 1.198 0.0100 U8G O2 C7 SINGLE n 1.447 0.0133 1.447 0.0133 -U8G C4 O3 SINGLE n 1.349 0.0131 1.349 0.0131 -U8G C4 O4 DOUBLE n 1.234 0.0162 1.234 0.0162 -U8G O3 C6 SINGLE n 1.479 0.0112 1.479 0.0112 +U8G C4 O3 SINGLE n 1.341 0.0114 1.341 0.0114 +U8G C4 O4 DOUBLE n 1.217 0.0100 1.217 0.0100 +U8G O3 C6 SINGLE n 1.477 0.0106 1.477 0.0106 U8G C6 C8 SINGLE n 1.512 0.0126 1.512 0.0126 U8G C6 C9 SINGLE n 1.512 0.0126 1.512 0.0126 U8G C6 C10 SINGLE n 1.512 0.0126 1.512 0.0126 @@ -155,10 +154,10 @@ U8G C36 H4 SINGLE n 1.092 0.0100 0.969 0.0154 U8G C36 H5 SINGLE n 1.092 0.0100 0.969 0.0154 U8G C36 H6 SINGLE n 1.092 0.0100 0.969 0.0154 U8G C40 H7 SINGLE n 1.085 0.0150 0.949 0.0120 -U8G C43 H8 SINGLE n 1.092 0.0100 0.982 0.0176 -U8G C43 H9 SINGLE n 1.092 0.0100 0.982 0.0176 -U8G C1 H10 SINGLE n 1.092 0.0100 0.989 0.0198 -U8G N1 H12 SINGLE n 1.013 0.0120 0.868 0.0200 +U8G C43 H8 SINGLE n 1.092 0.0100 0.983 0.0200 +U8G C43 H9 SINGLE n 1.092 0.0100 0.983 0.0200 +U8G C1 H10 SINGLE n 1.092 0.0100 1.003 0.0200 +U8G N1 H12 SINGLE n 1.013 0.0120 0.874 0.0200 U8G C7 H13 SINGLE n 1.092 0.0100 0.971 0.0163 U8G C7 H14 SINGLE n 1.092 0.0100 0.971 0.0163 U8G C7 H15 SINGLE n 1.092 0.0100 0.971 0.0163 @@ -213,20 +212,20 @@ U8G C40 N07 C36 127.610 1.61 U8G C40 N07 C31 108.569 3.00 U8G C36 N07 C31 123.821 3.00 U8G C43 C1 C2 110.557 3.00 -U8G C43 C1 N1 110.315 3.00 +U8G C43 C1 N1 110.937 1.98 U8G C43 C1 H10 108.788 1.50 -U8G C2 C1 N1 110.481 1.54 +U8G C2 C1 N1 110.274 3.00 U8G C2 C1 H10 107.980 1.92 -U8G N1 C1 H10 107.921 1.50 +U8G N1 C1 H10 108.138 1.50 U8G C1 C2 O2 111.363 2.35 U8G C1 C2 O1 124.301 3.00 U8G O2 C2 O1 124.336 1.50 -U8G C1 N1 C4 119.775 2.82 -U8G C1 N1 H12 117.725 3.00 -U8G C4 N1 H12 115.945 3.00 -U8G N1 C4 O3 109.678 1.50 -U8G N1 C4 O4 124.820 1.50 -U8G O3 C4 O4 125.502 1.50 +U8G C1 N1 C4 121.071 2.68 +U8G C1 N1 H12 119.285 3.00 +U8G C4 N1 H12 119.645 3.00 +U8G N1 C4 O3 109.945 1.50 +U8G N1 C4 O4 124.509 1.50 +U8G O3 C4 O4 125.546 1.50 U8G C2 O2 C7 116.024 2.65 U8G O2 C7 H13 109.391 1.50 U8G O2 C7 H14 109.391 1.50 @@ -270,28 +269,25 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -U8G const_0 N07 C31 N04 C42 0.000 0.0 1 -U8G const_1 N04 C31 N07 C40 0.000 0.0 1 -U8G sp2_sp3_1 O3 C4 N1 C1 180.000 20.0 2 -U8G sp2_sp2_1 N1 C4 O3 C6 180.000 5.0 2 -U8G sp2_sp3_2 H13 C7 O2 C2 -60.000 20.0 3 -U8G sp2_sp3_3 C8 C6 O3 C4 180.000 20.0 3 +U8G const_0 N07 C31 N04 C32 180.000 0.0 1 +U8G const_1 N04 C31 N07 C36 180.000 0.0 1 +U8G sp2_sp2_1 O3 C4 N1 C1 180.000 5.0 2 +U8G sp2_sp2_2 N1 C4 O3 C6 180.000 5.0 2 +U8G sp2_sp3_1 H13 C7 O2 C2 -60.000 20.0 3 +U8G sp2_sp3_2 C8 C6 O3 C4 180.000 20.0 3 U8G sp3_sp3_1 O3 C6 C8 H16 180.000 10.0 3 U8G sp3_sp3_2 O3 C6 C9 H19 60.000 10.0 3 U8G sp3_sp3_3 H22 C10 C6 O3 180.000 10.0 3 -U8G sp2_sp3_4 C42 N04 C32 H1 150.000 20.0 6 -U8G sp2_sp3_5 C40 N07 C36 H4 150.000 20.0 6 -U8G const_2 N07 C40 C42 N04 0.000 0.0 1 -U8G const_3 H7 C40 C42 C43 0.000 0.0 1 -U8G const_4 C42 C40 N07 C31 0.000 0.0 1 -U8G const_5 H7 C40 N07 C36 0.000 0.0 1 -U8G sp2_sp3_6 C40 C42 C43 C1 -90.000 20.0 6 -U8G const_6 C40 C42 N04 C31 0.000 0.0 1 -U8G const_7 C43 C42 N04 C32 0.000 0.0 1 +U8G sp2_sp3_3 C42 N04 C32 H1 150.000 20.0 6 +U8G sp2_sp3_4 C40 N07 C36 H4 150.000 20.0 6 +U8G const_2 N07 C40 C42 C43 180.000 0.0 1 +U8G const_3 C42 C40 N07 C36 180.000 0.0 1 +U8G sp2_sp3_5 C40 C42 C43 C1 -90.000 20.0 6 +U8G const_4 C43 C42 N04 C32 0.000 0.0 1 U8G sp3_sp3_4 C2 C1 C43 C42 180.000 10.0 3 -U8G sp3_sp3_5 C4 N1 C1 C43 0.000 10.0 6 -U8G sp2_sp3_7 O2 C2 C1 C43 120.000 20.0 6 -U8G sp2_sp2_2 C1 C2 O2 C7 180.000 5.0 2 +U8G sp2_sp3_6 C4 N1 C1 C43 0.000 20.0 6 +U8G sp2_sp3_7 O2 C2 C1 C43 0.000 20.0 6 +U8G sp2_sp2_3 C1 C2 O2 C7 180.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -301,7 +297,7 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -U8G chir_1 C1 N1 C2 C43 both +U8G chir_1 C1 N1 C2 C43 negative U8G chir_2 C6 O3 C8 C9 both loop_ @@ -309,7 +305,10 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -U8G plan-1 RH01 0.020 +U8G plan-5 RH01 0.060 +U8G plan-5 C31 0.060 +U8G plan-5 N07 0.060 +U8G plan-5 N04 0.060 U8G plan-1 C31 0.020 U8G plan-1 C32 0.020 U8G plan-1 C36 0.020 @@ -323,10 +322,14 @@ U8G plan-2 C1 0.020 U8G plan-2 C2 0.020 U8G plan-2 O1 0.020 U8G plan-2 O2 0.020 +U8G plan-3 C1 0.020 U8G plan-3 C4 0.020 +U8G plan-3 H12 0.020 U8G plan-3 N1 0.020 -U8G plan-3 O3 0.020 -U8G plan-3 O4 0.020 +U8G plan-4 C4 0.020 +U8G plan-4 N1 0.020 +U8G plan-4 O3 0.020 +U8G plan-4 O4 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -344,8 +347,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -U8G acedrg 292 'dictionary generator' +U8G acedrg 311 'dictionary generator' U8G 'acedrg_database' 12 'data source' U8G rdkit 2019.09.1 'Chemoinformatics tool' -U8G servalcat 0.4.69 'optimization tool' -U8G metalCoord 0.1.19 'metal coordination analysis' +U8G servalcat 0.4.93 'optimization tool' +U8G metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UFE.cif b/u/UFE.cif index 80878d36b2..6dcc6e2358 100644 --- a/u/UFE.cif +++ b/u/UFE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level UFE UFE "Fe(III) Uroporphyrin" NON-POLYMER 88 60 . data_comp_UFE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,95 +20,95 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UFE FE FE FE FE 2.00 91.215 28.692 107.311 -UFE O4D O4D O OC -1 96.825 27.478 110.438 -UFE CED CED C C 0 97.034 27.457 109.202 -UFE O3D O3D O O 0 97.472 26.465 108.573 -UFE CDD CDD C CH2 0 96.736 28.722 108.406 -UFE C3D C3D C CR5 0 95.460 28.696 107.611 -UFE C2D C2D C CR5 0 95.336 28.475 106.254 -UFE CAD CAD C CH2 0 96.465 28.222 105.287 -UFE CBD CBD C CH2 0 97.099 29.484 104.706 -UFE CCD CCD C C 0 96.218 30.254 103.727 -UFE O2D O2D O O 0 96.139 29.833 102.554 -UFE O1D O1D O OC -1 95.619 31.267 104.147 -UFE C1D C1D C CR5 0 93.985 28.539 105.958 -UFE CHD CHD C C1 0 93.384 28.382 104.707 -UFE C4D C4D C CR5 0 94.176 28.886 108.107 -UFE CHA CHA C C1 0 93.829 29.129 109.437 -UFE ND ND N NRD5 0 93.274 28.773 107.097 -UFE NA NA N NRD5 -1 91.410 28.938 109.362 -UFE C4A C4A C CR5 0 90.398 29.019 110.270 -UFE C3A C3A C CR5 0 90.917 29.295 111.523 -UFE CAA CAA C CH2 0 90.127 29.459 112.797 -UFE CBA CBA C CH2 0 89.861 28.146 113.528 -UFE CCA CCA C C 0 88.961 28.274 114.754 -UFE O2A O2A O O 0 87.741 28.051 114.610 -UFE O1A O1A O OC -1 89.491 28.595 115.838 -UFE C2A C2A C CR5 0 92.286 29.375 111.386 -UFE CDA CDA C CH2 0 93.253 29.647 112.507 -UFE CEA CEA C C 0 93.600 28.443 113.375 -UFE O4A O4A O OC -1 93.235 28.454 114.574 -UFE O3A O3A O O 0 94.234 27.507 112.836 -UFE C1A C1A C CR5 0 92.569 29.149 110.043 -UFE NB NB N NRD5 0 89.154 28.612 107.516 -UFE C4B C4B C CR5 0 88.245 28.394 106.525 -UFE C3B C3B C CR5 0 86.979 28.270 107.069 -UFE CAB CAB C CH2 0 85.708 28.013 106.298 -UFE CBB CBB C CH2 0 85.070 29.261 105.693 -UFE CCB CCB C C 0 84.440 30.214 106.705 -UFE O2B O2B O OC -1 83.307 29.933 107.147 -UFE O1B O1B O O 0 85.089 31.228 107.040 -UFE C2B C2B C CR5 0 87.110 28.433 108.433 -UFE CDB CDB C CH2 0 86.010 28.384 109.458 -UFE CEB CEB C C 0 85.888 27.070 110.222 -UFE O4B O4B O O 0 86.272 27.044 111.415 -UFE O3B O3B O OC -1 85.408 26.087 109.611 -UFE C1B C1B C CR5 0 88.460 28.644 108.685 -UFE CHB CHB C C1 0 89.051 28.853 109.934 -UFE NC NC N NRD5 -1 91.025 28.358 105.274 -UFE C4C C4C C CR5 0 92.031 28.360 104.357 -UFE C3C C3C C CR5 0 91.500 28.365 103.079 -UFE C2C C2C C CR5 0 90.126 28.342 103.214 -UFE CDC CDC C CH2 0 89.099 28.324 102.116 -UFE CEC CEC C C 0 88.466 26.965 101.836 -UFE O4C O4C O OC -1 87.224 26.854 101.966 -UFE O3C O3C O O 0 89.227 26.032 101.490 -UFE C1C C1C C CR5 0 89.858 28.327 104.578 -UFE CHC CHC C C1 0 88.596 28.305 105.175 -UFE CAC CAC C CH2 0 92.289 28.377 101.794 -UFE CBC CBC C CH2 0 92.692 26.991 101.299 -UFE CCC CCC C C 0 93.534 26.993 100.027 -UFE O1C O1C O OC -1 94.764 27.180 100.139 -UFE O2C O2C O O 0 92.951 26.806 98.938 -UFE H2 H2 H H 0 96.700 29.477 109.036 -UFE H3 H3 H H 0 97.495 28.886 107.802 -UFE H4 H4 H H 0 97.166 27.698 105.733 -UFE H5 H5 H H 0 96.142 27.665 104.545 -UFE H6 H6 H H 0 97.342 30.085 105.447 -UFE H7 H7 H H 0 97.932 29.234 104.244 -UFE H9 H9 H H 0 93.986 28.286 103.984 -UFE H10 H10 H H 0 94.558 29.272 110.021 -UFE H11 H11 H H 0 89.265 29.885 112.595 -UFE H12 H12 H H 0 90.595 30.069 113.406 -UFE H13 H13 H H 0 90.723 27.761 113.811 -UFE H14 H14 H H 0 89.446 27.512 112.899 -UFE H16 H16 H H 0 92.883 30.349 113.088 -UFE H17 H17 H H 0 94.090 29.999 112.131 -UFE H19 H19 H H 0 85.894 27.376 105.573 -UFE H20 H20 H H 0 85.050 27.576 106.881 -UFE H21 H21 H H 0 85.756 29.752 105.186 -UFE H22 H22 H H 0 84.375 28.981 105.054 -UFE H24 H24 H H 0 85.147 28.562 109.022 -UFE H25 H25 H H 0 86.157 29.103 110.112 -UFE H27 H27 H H 0 88.447 28.884 110.661 -UFE H28 H28 H H 0 88.379 28.952 102.351 -UFE H29 H29 H H 0 89.503 28.648 101.281 -UFE H31 H31 H H 0 87.869 28.217 104.575 -UFE H32 H32 H H 0 91.773 28.825 101.090 -UFE H33 H33 H H 0 93.103 28.915 101.916 -UFE H34 H34 H H 0 93.200 26.536 102.010 -UFE H35 H35 H H 0 91.877 26.464 101.134 +UFE FE FE FE FE 2.00 91.194 28.245 107.396 +UFE O4D O4D O OC -1 98.586 26.637 107.999 +UFE CED CED C C 0 97.415 26.715 108.442 +UFE O3D O3D O O 0 96.748 25.737 108.853 +UFE CDD CDD C CH2 0 96.754 28.088 108.485 +UFE C3D C3D C CR5 0 95.454 28.205 107.736 +UFE C2D C2D C CR5 0 95.342 28.362 106.370 +UFE CAD CAD C CH2 0 96.485 28.452 105.390 +UFE CBD CBD C CH2 0 97.009 29.867 105.158 +UFE CCD CCD C C 0 96.173 30.712 104.203 +UFE O2D O2D O O 0 96.340 30.548 102.976 +UFE O1D O1D O OC -1 95.363 31.526 104.695 +UFE C1D C1D C CR5 0 93.989 28.428 106.080 +UFE CHD CHD C C1 0 93.404 28.588 104.820 +UFE C4D C4D C CR5 0 94.160 28.165 108.244 +UFE CHA CHA C C1 0 93.786 28.025 109.583 +UFE ND ND N NRD5 1 93.265 28.313 107.229 +UFE NA NA N NRD5 -1 91.372 28.245 109.466 +UFE C4A C4A C CR5 0 90.356 28.298 110.372 +UFE C3A C3A C CR5 0 90.866 28.201 111.655 +UFE CAA CAA C CH2 0 90.064 28.214 112.932 +UFE CBA CBA C CH2 0 89.504 26.853 113.339 +UFE CCA CCA C C 0 88.310 26.911 114.289 +UFE O2A O2A O O 0 87.165 26.844 113.795 +UFE O1A O1A O OC -1 88.539 27.023 115.511 +UFE C2A C2A C CR5 0 92.235 28.085 111.538 +UFE CDA CDA C CH2 0 93.193 27.948 112.689 +UFE CEA CEA C C 0 93.293 26.553 113.295 +UFE O4A O4A O OC -1 92.846 26.378 114.453 +UFE O3A O3A O O 0 93.821 25.656 112.597 +UFE C1A C1A C CR5 0 92.524 28.104 110.177 +UFE NB NB N NRD5 1 89.139 28.516 107.585 +UFE C4B C4B C CR5 0 88.236 28.609 106.570 +UFE C3B C3B C CR5 0 86.950 28.643 107.083 +UFE CAB CAB C CH2 0 85.687 28.737 106.261 +UFE CBB CBB C CH2 0 85.344 30.114 105.695 +UFE CCB CCB C C 0 85.357 31.270 106.692 +UFE O2B O2B O OC -1 84.297 31.534 107.298 +UFE O1B O1B O O 0 86.427 31.894 106.850 +UFE C2B C2B C CR5 0 87.068 28.583 108.461 +UFE CDB CDB C CH2 0 85.966 28.589 109.486 +UFE CEB CEB C C 0 85.850 29.850 110.340 +UFE O4B O4B O O 0 86.069 30.964 109.811 +UFE O3B O3B O OC -1 85.535 29.698 111.544 +UFE C1B C1B C CR5 0 88.428 28.510 108.743 +UFE CHB CHB C C1 0 89.011 28.424 110.010 +UFE NC NC N NRD5 -1 91.036 28.584 105.356 +UFE C4C C4C C CR5 0 92.055 28.649 104.454 +UFE C3C C3C C CR5 0 91.542 28.782 103.174 +UFE C2C C2C C CR5 0 90.167 28.792 103.293 +UFE CDC CDC C CH2 0 89.154 28.912 102.188 +UFE CEC CEC C C 0 88.469 27.610 101.786 +UFE O4C O4C O OC -1 87.249 27.481 102.046 +UFE O3C O3C O O 0 89.167 26.739 101.217 +UFE C1C C1C C CR5 0 89.879 28.678 104.648 +UFE CHC CHC C C1 0 88.608 28.645 105.223 +UFE CAC CAC C CH2 0 92.342 28.874 101.898 +UFE CBC CBC C CH2 0 92.674 27.521 101.277 +UFE CCC CCC C C 0 93.171 27.589 99.836 +UFE O1C O1C O OC -1 94.383 27.824 99.645 +UFE O2C O2C O O 0 92.341 27.408 98.921 +UFE H2 H2 H H 0 96.604 28.320 109.429 +UFE H3 H3 H H 0 97.391 28.746 108.126 +UFE H4 H4 H H 0 97.228 27.889 105.697 +UFE H5 H5 H H 0 96.204 28.078 104.526 +UFE H6 H6 H H 0 97.059 30.331 106.026 +UFE H7 H7 H H 0 97.926 29.809 104.803 +UFE H9 H9 H H 0 94.017 28.674 104.106 +UFE H10 H10 H H 0 94.492 27.805 110.172 +UFE H11 H11 H H 0 89.316 28.845 112.838 +UFE H12 H12 H H 0 90.613 28.558 113.668 +UFE H13 H13 H H 0 90.220 26.332 113.770 +UFE H14 H14 H H 0 89.232 26.366 112.527 +UFE H16 H16 H H 0 92.931 28.574 113.402 +UFE H17 H17 H H 0 94.093 28.213 112.393 +UFE H19 H19 H H 0 85.754 28.107 105.510 +UFE H20 H20 H H 0 84.924 28.426 106.793 +UFE H21 H21 H H 0 85.982 30.322 104.974 +UFE H22 H22 H H 0 84.449 30.069 105.288 +UFE H24 H24 H H 0 86.107 27.828 110.094 +UFE H25 H25 H H 0 85.102 28.448 109.042 +UFE H27 H27 H H 0 88.401 28.456 110.732 +UFE H28 H28 H H 0 88.457 29.547 102.469 +UFE H29 H29 H H 0 89.580 29.289 101.387 +UFE H31 H31 H H 0 87.889 28.628 104.607 +UFE H32 H32 H H 0 91.854 29.412 101.238 +UFE H33 H33 H H 0 93.181 29.354 102.071 +UFE H34 H34 H H 0 93.364 27.081 101.826 +UFE H35 H35 H H 0 91.869 26.953 101.304 loop_ _chem_comp_acedrg.comp_id @@ -214,10 +213,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UFE NC FE SING n 1.9 0.06 1.9 0.06 -UFE ND FE SING n 1.9 0.06 1.9 0.06 -UFE FE NB SING n 1.9 0.06 1.9 0.06 -UFE FE NA SING n 1.9 0.06 1.9 0.06 +UFE NC FE SINGLE n 1.9 0.06 1.9 0.06 +UFE ND FE SINGLE n 1.9 0.06 1.9 0.06 +UFE FE NB SINGLE n 1.9 0.06 1.9 0.06 +UFE FE NA SINGLE n 1.9 0.06 1.9 0.06 UFE CCC O2C DOUBLE n 1.249 0.0161 1.249 0.0161 UFE CCC O1C SINGLE n 1.249 0.0161 1.249 0.0161 UFE CBC CCC SINGLE n 1.526 0.0100 1.526 0.0100 @@ -318,172 +317,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UFE O3D CED O4D 124.552 2.16 -UFE O3D CED CDD 117.716 3.00 -UFE O4D CED CDD 117.716 3.00 -UFE C3D CDD CED 115.773 1.50 -UFE C3D CDD H2 108.892 1.50 -UFE C3D CDD H3 108.892 1.50 -UFE CED CDD H2 108.334 1.50 -UFE CED CDD H3 108.334 1.50 -UFE H2 CDD H3 107.858 1.50 -UFE C2D C3D C4D 108.632 3.00 -UFE C2D C3D CDD 124.054 3.00 -UFE C4D C3D CDD 127.313 3.00 -UFE CAD C2D C1D 126.016 3.00 -UFE CAD C2D C3D 125.352 3.00 -UFE C1D C2D C3D 108.632 3.00 -UFE CBD CAD C2D 113.932 3.00 -UFE CBD CAD H4 108.631 1.50 -UFE CBD CAD H5 108.631 1.50 -UFE C2D CAD H4 109.001 1.50 -UFE C2D CAD H5 109.001 1.50 -UFE H4 CAD H5 107.419 2.31 -UFE CCD CBD CAD 114.716 3.00 -UFE CCD CBD H6 108.586 1.50 -UFE CCD CBD H7 108.586 1.50 -UFE CAD CBD H6 108.790 1.50 -UFE CAD CBD H7 108.790 1.50 -UFE H6 CBD H7 107.505 1.50 -UFE O2D CCD O1D 124.063 1.82 -UFE O2D CCD CBD 117.968 3.00 -UFE O1D CCD CBD 117.968 3.00 -UFE CHD C1D C2D 128.506 3.00 -UFE CHD C1D ND 122.751 3.00 -UFE C2D C1D ND 108.743 1.50 -UFE C4C CHD C1D 124.237 3.00 -UFE C4C CHD H9 117.882 3.00 -UFE C1D CHD H9 117.882 3.00 -UFE ND C4D C3D 108.743 1.50 -UFE ND C4D CHA 122.751 3.00 -UFE C3D C4D CHA 128.506 3.00 -UFE C4D CHA C1A 124.237 3.00 -UFE C4D CHA H10 117.882 3.00 -UFE C1A CHA H10 117.882 3.00 -UFE C1D ND C4D 105.249 3.00 -UFE C1A NA C4A 105.249 3.00 -UFE NA C4A CHB 122.751 3.00 -UFE NA C4A C3A 108.743 1.50 -UFE CHB C4A C3A 128.506 3.00 -UFE C4A C3A C2A 108.632 3.00 -UFE C4A C3A CAA 126.016 3.00 -UFE C2A C3A CAA 125.352 3.00 -UFE C3A CAA CBA 113.932 3.00 -UFE C3A CAA H11 109.001 1.50 -UFE C3A CAA H12 109.001 1.50 -UFE CBA CAA H11 108.631 1.50 -UFE CBA CAA H12 108.631 1.50 -UFE H11 CAA H12 107.419 2.31 -UFE CAA CBA CCA 114.716 3.00 -UFE CAA CBA H13 108.790 1.50 -UFE CAA CBA H14 108.790 1.50 -UFE CCA CBA H13 108.586 1.50 -UFE CCA CBA H14 108.586 1.50 -UFE H13 CBA H14 107.505 1.50 -UFE CBA CCA O2A 117.968 3.00 -UFE CBA CCA O1A 117.968 3.00 -UFE O2A CCA O1A 124.063 1.82 -UFE C1A C2A C3A 108.632 3.00 -UFE C1A C2A CDA 127.313 3.00 -UFE C3A C2A CDA 124.054 3.00 -UFE C2A CDA CEA 115.773 1.50 -UFE C2A CDA H16 108.892 1.50 -UFE C2A CDA H17 108.892 1.50 -UFE CEA CDA H16 108.334 1.50 -UFE CEA CDA H17 108.334 1.50 -UFE H16 CDA H17 107.858 1.50 -UFE O3A CEA CDA 117.724 3.00 -UFE O3A CEA O4A 124.544 2.16 -UFE CDA CEA O4A 117.716 3.00 -UFE NA C1A CHA 122.751 3.00 -UFE NA C1A C2A 108.743 1.50 -UFE CHA C1A C2A 128.506 3.00 -UFE C4B NB C1B 105.249 3.00 -UFE CHC C4B C3B 128.506 3.00 -UFE CHC C4B NB 122.751 3.00 -UFE C3B C4B NB 108.743 1.50 -UFE CAB C3B C4B 126.016 3.00 -UFE CAB C3B C2B 125.352 3.00 -UFE C4B C3B C2B 108.632 3.00 -UFE CBB CAB C3B 113.932 3.00 -UFE CBB CAB H19 108.631 1.50 -UFE CBB CAB H20 108.631 1.50 -UFE C3B CAB H19 109.001 1.50 -UFE C3B CAB H20 109.001 1.50 -UFE H19 CAB H20 107.419 2.31 -UFE CCB CBB CAB 114.716 3.00 -UFE CCB CBB H21 108.586 1.50 -UFE CCB CBB H22 108.586 1.50 -UFE CAB CBB H21 108.790 1.50 -UFE CAB CBB H22 108.790 1.50 -UFE H21 CBB H22 107.505 1.50 -UFE CBB CCB O1B 117.968 3.00 -UFE CBB CCB O2B 117.968 3.00 -UFE O1B CCB O2B 124.063 1.82 -UFE C3B C2B C1B 108.632 3.00 -UFE C3B C2B CDB 124.054 3.00 -UFE C1B C2B CDB 127.313 3.00 -UFE C2B CDB CEB 115.773 1.50 -UFE C2B CDB H24 108.892 1.50 -UFE C2B CDB H25 108.892 1.50 -UFE CEB CDB H24 108.334 1.50 -UFE CEB CDB H25 108.334 1.50 -UFE H24 CDB H25 107.858 1.50 -UFE CDB CEB O4B 117.724 3.00 -UFE CDB CEB O3B 117.716 3.00 -UFE O4B CEB O3B 124.544 2.16 -UFE NB C1B C2B 108.743 1.50 -UFE NB C1B CHB 122.751 3.00 -UFE C2B C1B CHB 128.506 3.00 -UFE C1B CHB C4A 124.237 3.00 -UFE C1B CHB H27 117.882 3.00 -UFE C4A CHB H27 117.882 3.00 -UFE C4C NC C1C 105.249 3.00 -UFE C3C C4C CHD 128.506 3.00 -UFE C3C C4C NC 108.743 1.50 -UFE CHD C4C NC 122.751 3.00 -UFE CAC C3C C2C 125.352 3.00 -UFE CAC C3C C4C 126.016 3.00 -UFE C2C C3C C4C 108.632 3.00 -UFE CDC C2C C3C 124.054 3.00 -UFE CDC C2C C1C 127.313 3.00 -UFE C3C C2C C1C 108.632 3.00 -UFE CEC CDC C2C 115.773 1.50 -UFE CEC CDC H28 108.334 1.50 -UFE CEC CDC H29 108.334 1.50 -UFE C2C CDC H28 108.892 1.50 -UFE C2C CDC H29 108.892 1.50 -UFE H28 CDC H29 107.858 1.50 -UFE O3C CEC CDC 117.724 3.00 -UFE O3C CEC O4C 124.544 2.16 -UFE CDC CEC O4C 117.716 3.00 -UFE C2C C1C CHC 128.506 3.00 -UFE C2C C1C NC 108.743 1.50 -UFE CHC C1C NC 122.751 3.00 -UFE C1C CHC C4B 124.237 3.00 -UFE C1C CHC H31 117.882 3.00 -UFE C4B CHC H31 117.882 3.00 -UFE CBC CAC C3C 113.932 3.00 -UFE CBC CAC H32 108.631 1.50 -UFE CBC CAC H33 108.631 1.50 -UFE C3C CAC H32 109.001 1.50 -UFE C3C CAC H33 109.001 1.50 -UFE H32 CAC H33 107.419 2.31 -UFE CCC CBC CAC 114.716 3.00 -UFE CCC CBC H34 108.586 1.50 -UFE CCC CBC H35 108.586 1.50 -UFE CAC CBC H34 108.790 1.50 -UFE CAC CBC H35 108.790 1.50 -UFE H34 CBC H35 107.505 1.50 -UFE O2C CCC O1C 124.063 1.82 -UFE O2C CCC CBC 117.968 3.00 -UFE O1C CCC CBC 117.968 3.00 -UFE NC FE NB 90.0 5.0 -UFE NC FE ND 90.0 5.0 -UFE NC FE NA 180.0 5.0 -UFE NB FE ND 180.0 5.0 -UFE NB FE NA 90.0 5.0 -UFE ND FE NA 90.0 5.0 +UFE FE NC C4C 127.3755 5.0 +UFE FE NC C1C 127.3755 5.0 +UFE FE ND C1D 127.3755 5.0 +UFE FE ND C4D 127.3755 5.0 +UFE FE NB C4B 127.3755 5.0 +UFE FE NB C1B 127.3755 5.0 +UFE FE NA C1A 127.3755 5.0 +UFE FE NA C4A 127.3755 5.0 +UFE O3D CED O4D 124.552 2.16 +UFE O3D CED CDD 117.716 3.00 +UFE O4D CED CDD 117.716 3.00 +UFE C3D CDD CED 115.773 1.50 +UFE C3D CDD H2 108.892 1.50 +UFE C3D CDD H3 108.892 1.50 +UFE CED CDD H2 108.334 1.50 +UFE CED CDD H3 108.334 1.50 +UFE H2 CDD H3 107.858 1.50 +UFE C2D C3D C4D 108.632 3.00 +UFE C2D C3D CDD 124.054 3.00 +UFE C4D C3D CDD 127.313 3.00 +UFE CAD C2D C1D 126.016 3.00 +UFE CAD C2D C3D 125.352 3.00 +UFE C1D C2D C3D 108.632 3.00 +UFE CBD CAD C2D 113.932 3.00 +UFE CBD CAD H4 108.631 1.50 +UFE CBD CAD H5 108.631 1.50 +UFE C2D CAD H4 109.001 1.50 +UFE C2D CAD H5 109.001 1.50 +UFE H4 CAD H5 107.419 2.31 +UFE CCD CBD CAD 114.716 3.00 +UFE CCD CBD H6 108.586 1.50 +UFE CCD CBD H7 108.586 1.50 +UFE CAD CBD H6 108.790 1.50 +UFE CAD CBD H7 108.790 1.50 +UFE H6 CBD H7 107.505 1.50 +UFE O2D CCD O1D 124.063 1.82 +UFE O2D CCD CBD 117.968 3.00 +UFE O1D CCD CBD 117.968 3.00 +UFE CHD C1D C2D 128.506 3.00 +UFE CHD C1D ND 122.751 3.00 +UFE C2D C1D ND 108.743 1.50 +UFE C4C CHD C1D 124.237 3.00 +UFE C4C CHD H9 117.882 3.00 +UFE C1D CHD H9 117.882 3.00 +UFE ND C4D C3D 108.743 1.50 +UFE ND C4D CHA 122.751 3.00 +UFE C3D C4D CHA 128.506 3.00 +UFE C4D CHA C1A 124.237 3.00 +UFE C4D CHA H10 117.882 3.00 +UFE C1A CHA H10 117.882 3.00 +UFE C1D ND C4D 105.249 3.00 +UFE C1A NA C4A 105.249 3.00 +UFE NA C4A CHB 122.751 3.00 +UFE NA C4A C3A 108.743 1.50 +UFE CHB C4A C3A 128.506 3.00 +UFE C4A C3A C2A 108.632 3.00 +UFE C4A C3A CAA 126.016 3.00 +UFE C2A C3A CAA 125.352 3.00 +UFE C3A CAA CBA 113.932 3.00 +UFE C3A CAA H11 109.001 1.50 +UFE C3A CAA H12 109.001 1.50 +UFE CBA CAA H11 108.631 1.50 +UFE CBA CAA H12 108.631 1.50 +UFE H11 CAA H12 107.419 2.31 +UFE CAA CBA CCA 114.716 3.00 +UFE CAA CBA H13 108.790 1.50 +UFE CAA CBA H14 108.790 1.50 +UFE CCA CBA H13 108.586 1.50 +UFE CCA CBA H14 108.586 1.50 +UFE H13 CBA H14 107.505 1.50 +UFE CBA CCA O2A 117.968 3.00 +UFE CBA CCA O1A 117.968 3.00 +UFE O2A CCA O1A 124.063 1.82 +UFE C1A C2A C3A 108.632 3.00 +UFE C1A C2A CDA 127.313 3.00 +UFE C3A C2A CDA 124.054 3.00 +UFE C2A CDA CEA 115.773 1.50 +UFE C2A CDA H16 108.892 1.50 +UFE C2A CDA H17 108.892 1.50 +UFE CEA CDA H16 108.334 1.50 +UFE CEA CDA H17 108.334 1.50 +UFE H16 CDA H17 107.858 1.50 +UFE O3A CEA CDA 117.724 3.00 +UFE O3A CEA O4A 124.544 2.16 +UFE CDA CEA O4A 117.716 3.00 +UFE NA C1A CHA 122.751 3.00 +UFE NA C1A C2A 108.743 1.50 +UFE CHA C1A C2A 128.506 3.00 +UFE C4B NB C1B 105.249 3.00 +UFE CHC C4B C3B 128.506 3.00 +UFE CHC C4B NB 122.751 3.00 +UFE C3B C4B NB 108.743 1.50 +UFE CAB C3B C4B 126.016 3.00 +UFE CAB C3B C2B 125.352 3.00 +UFE C4B C3B C2B 108.632 3.00 +UFE CBB CAB C3B 113.932 3.00 +UFE CBB CAB H19 108.631 1.50 +UFE CBB CAB H20 108.631 1.50 +UFE C3B CAB H19 109.001 1.50 +UFE C3B CAB H20 109.001 1.50 +UFE H19 CAB H20 107.419 2.31 +UFE CCB CBB CAB 114.716 3.00 +UFE CCB CBB H21 108.586 1.50 +UFE CCB CBB H22 108.586 1.50 +UFE CAB CBB H21 108.790 1.50 +UFE CAB CBB H22 108.790 1.50 +UFE H21 CBB H22 107.505 1.50 +UFE CBB CCB O1B 117.968 3.00 +UFE CBB CCB O2B 117.968 3.00 +UFE O1B CCB O2B 124.063 1.82 +UFE C3B C2B C1B 108.632 3.00 +UFE C3B C2B CDB 124.054 3.00 +UFE C1B C2B CDB 127.313 3.00 +UFE C2B CDB CEB 115.773 1.50 +UFE C2B CDB H24 108.892 1.50 +UFE C2B CDB H25 108.892 1.50 +UFE CEB CDB H24 108.334 1.50 +UFE CEB CDB H25 108.334 1.50 +UFE H24 CDB H25 107.858 1.50 +UFE CDB CEB O4B 117.724 3.00 +UFE CDB CEB O3B 117.716 3.00 +UFE O4B CEB O3B 124.544 2.16 +UFE NB C1B C2B 108.743 1.50 +UFE NB C1B CHB 122.751 3.00 +UFE C2B C1B CHB 128.506 3.00 +UFE C1B CHB C4A 124.237 3.00 +UFE C1B CHB H27 117.882 3.00 +UFE C4A CHB H27 117.882 3.00 +UFE C4C NC C1C 105.249 3.00 +UFE C3C C4C CHD 128.506 3.00 +UFE C3C C4C NC 108.743 1.50 +UFE CHD C4C NC 122.751 3.00 +UFE CAC C3C C2C 125.352 3.00 +UFE CAC C3C C4C 126.016 3.00 +UFE C2C C3C C4C 108.632 3.00 +UFE CDC C2C C3C 124.054 3.00 +UFE CDC C2C C1C 127.313 3.00 +UFE C3C C2C C1C 108.632 3.00 +UFE CEC CDC C2C 115.773 1.50 +UFE CEC CDC H28 108.334 1.50 +UFE CEC CDC H29 108.334 1.50 +UFE C2C CDC H28 108.892 1.50 +UFE C2C CDC H29 108.892 1.50 +UFE H28 CDC H29 107.858 1.50 +UFE O3C CEC CDC 117.724 3.00 +UFE O3C CEC O4C 124.544 2.16 +UFE CDC CEC O4C 117.716 3.00 +UFE C2C C1C CHC 128.506 3.00 +UFE C2C C1C NC 108.743 1.50 +UFE CHC C1C NC 122.751 3.00 +UFE C1C CHC C4B 124.237 3.00 +UFE C1C CHC H31 117.882 3.00 +UFE C4B CHC H31 117.882 3.00 +UFE CBC CAC C3C 113.932 3.00 +UFE CBC CAC H32 108.631 1.50 +UFE CBC CAC H33 108.631 1.50 +UFE C3C CAC H32 109.001 1.50 +UFE C3C CAC H33 109.001 1.50 +UFE H32 CAC H33 107.419 2.31 +UFE CCC CBC CAC 114.716 3.00 +UFE CCC CBC H34 108.586 1.50 +UFE CCC CBC H35 108.586 1.50 +UFE CAC CBC H34 108.790 1.50 +UFE CAC CBC H35 108.790 1.50 +UFE H34 CBC H35 107.505 1.50 +UFE O2C CCC O1C 124.063 1.82 +UFE O2C CCC CBC 117.968 3.00 +UFE O1C CCC CBC 117.968 3.00 +UFE NC FE NB 87.8 5.52 +UFE NC FE ND 87.8 5.52 +UFE NC FE NA 157.26 7.8 +UFE NB FE ND 157.26 7.8 +UFE NB FE NA 87.8 5.52 +UFE ND FE NA 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -495,80 +502,76 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UFE sp2_sp2_65 C2D C1D CHD C4C 180.000 5.0 2 -UFE sp2_sp2_68 ND C1D CHD H9 180.000 5.0 2 -UFE const_51 C2D C1D ND C4D 0.000 0.0 1 -UFE sp2_sp2_55 C3C C4C CHD C1D 180.000 5.0 2 -UFE sp2_sp2_58 NC C4C CHD H9 180.000 5.0 2 -UFE sp2_sp2_79 C3D C4D CHA C1A 180.000 5.0 2 -UFE sp2_sp2_82 ND C4D CHA H10 180.000 5.0 2 -UFE const_53 C3D C4D ND C1D 0.000 0.0 1 -UFE sp2_sp2_89 C2A C1A CHA C4D 180.000 5.0 2 -UFE sp2_sp2_92 NA C1A CHA H10 180.000 5.0 2 -UFE const_87 C3A C4A NA C1A 0.000 0.0 1 -UFE const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -UFE const_11 C2A C3A C4A NA 0.000 0.0 1 -UFE const_14 CAA C3A C4A CHB 0.000 0.0 1 -UFE sp2_sp2_93 C3A C4A CHB C1B 180.000 5.0 2 -UFE sp2_sp2_96 NA C4A CHB H27 180.000 5.0 2 -UFE sp2_sp3_80 C4A C3A CAA CBA -90.000 20.0 6 -UFE const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -UFE const_10 CDA C2A C3A CAA 0.000 0.0 1 -UFE sp3_sp3_28 C3A CAA CBA CCA 180.000 10.0 3 -UFE sp2_sp3_56 O3D CED CDD C3D 120.000 20.0 6 -UFE sp2_sp3_92 O2A CCA CBA CAA 120.000 20.0 6 -UFE sp2_sp3_74 C1A C2A CDA CEA -90.000 20.0 6 -UFE const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -UFE const_sp2_sp2_6 CHA C1A C2A CDA 0.000 0.0 1 -UFE sp2_sp3_86 O3A CEA CDA C2A 120.000 20.0 6 -UFE const_15 C3B C4B NB C1B 0.000 0.0 1 -UFE const_73 C2B C1B NB C4B 0.000 0.0 1 -UFE const_17 C2B C3B C4B NB 0.000 0.0 1 -UFE const_20 CAB C3B C4B CHC 0.000 0.0 1 -UFE sp2_sp2_69 C3B C4B CHC C1C 180.000 5.0 2 -UFE sp2_sp2_72 NB C4B CHC H31 180.000 5.0 2 -UFE sp2_sp3_44 C4B C3B CAB CBB -90.000 20.0 6 -UFE const_21 C1B C2B C3B C4B 0.000 0.0 1 -UFE const_24 CDB C2B C3B CAB 0.000 0.0 1 -UFE sp3_sp3_19 C3B CAB CBB CCB 180.000 10.0 3 -UFE sp2_sp3_32 O1B CCB CBB CAB 120.000 20.0 6 -UFE sp2_sp3_62 C3B C2B CDB CEB -90.000 20.0 6 -UFE const_25 NB C1B C2B C3B 0.000 0.0 1 -UFE const_28 CHB C1B C2B CDB 0.000 0.0 1 -UFE sp2_sp3_68 O4B CEB CDB C2B 120.000 20.0 6 -UFE sp2_sp3_50 C2D C3D CDD CED -90.000 20.0 6 -UFE sp2_sp2_83 C2B C1B CHB C4A 180.000 5.0 2 -UFE sp2_sp2_86 NB C1B CHB H27 180.000 5.0 2 -UFE const_29 C3C C4C NC C1C 0.000 0.0 1 -UFE const_63 C2C C1C NC C4C 0.000 0.0 1 -UFE const_31 C2C C3C C4C NC 0.000 0.0 1 -UFE const_34 CAC C3C C4C CHD 0.000 0.0 1 -UFE const_35 C1C C2C C3C C4C 0.000 0.0 1 -UFE const_38 CDC C2C C3C CAC 0.000 0.0 1 -UFE sp2_sp3_8 C2C C3C CAC CBC -90.000 20.0 6 -UFE sp2_sp3_20 C3C C2C CDC CEC -90.000 20.0 6 -UFE const_39 NC C1C C2C C3C 0.000 0.0 1 -UFE const_42 CHC C1C C2C CDC 0.000 0.0 1 -UFE sp2_sp3_14 O3C CEC CDC C2C 120.000 20.0 6 -UFE const_75 C2D C3D C4D ND 0.000 0.0 1 -UFE const_78 CDD C3D C4D CHA 0.000 0.0 1 -UFE const_43 C1D C2D C3D C4D 0.000 0.0 1 -UFE const_46 CAD C2D C3D CDD 0.000 0.0 1 -UFE sp2_sp2_59 C2C C1C CHC C4B 180.000 5.0 2 -UFE sp2_sp2_62 NC C1C CHC H31 180.000 5.0 2 -UFE sp3_sp3_1 C3C CAC CBC CCC 180.000 10.0 3 -UFE sp2_sp3_2 O2C CCC CBC CAC 120.000 20.0 6 -UFE const_47 ND C1D C2D C3D 0.000 0.0 1 -UFE const_50 CHD C1D C2D CAD 0.000 0.0 1 -UFE sp2_sp3_38 C1D C2D CAD CBD -90.000 20.0 6 -UFE sp3_sp3_10 C2D CAD CBD CCD 180.000 10.0 3 -UFE sp2_sp3_26 O2D CCD CBD CAD 120.000 20.0 6 +UFE sp2_sp2_1 C2D C1D CHD C4C 180.000 5.0 2 +UFE const_0 CHD C1D ND C4D 180.000 0.0 1 +UFE sp2_sp2_2 C3C C4C CHD C1D 180.000 5.0 2 +UFE sp2_sp2_3 ND C4D CHA C1A 0.000 5.0 2 +UFE const_1 CHA C4D ND C1D 180.000 0.0 1 +UFE sp2_sp2_4 NA C1A CHA C4D 0.000 5.0 2 +UFE const_2 CHB C4A NA C1A 180.000 0.0 1 +UFE const_3 CHA C1A NA C4A 180.000 0.0 1 +UFE const_4 CAA C3A C4A CHB 0.000 0.0 1 +UFE sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +UFE sp2_sp3_1 C4A C3A CAA CBA -90.000 20.0 6 +UFE const_5 CDA C2A C3A CAA 0.000 0.0 1 +UFE sp3_sp3_1 C3A CAA CBA CCA 180.000 10.0 3 +UFE sp2_sp3_2 O3D CED CDD C3D 120.000 20.0 6 +UFE sp2_sp3_3 O2A CCA CBA CAA 120.000 20.0 6 +UFE sp2_sp3_4 C1A C2A CDA CEA -90.000 20.0 6 +UFE const_6 CHA C1A C2A CDA 0.000 0.0 1 +UFE sp2_sp3_5 O3A CEA CDA C2A 120.000 20.0 6 +UFE const_7 CHC C4B NB C1B 180.000 0.0 1 +UFE const_8 CHB C1B NB C4B 180.000 0.0 1 +UFE const_9 CAB C3B C4B CHC 0.000 0.0 1 +UFE sp2_sp2_6 C3B C4B CHC C1C 180.000 5.0 2 +UFE sp2_sp3_6 C4B C3B CAB CBB -90.000 20.0 6 +UFE const_10 CDB C2B C3B CAB 0.000 0.0 1 +UFE sp3_sp3_2 C3B CAB CBB CCB 180.000 10.0 3 +UFE sp2_sp3_7 O1B CCB CBB CAB 120.000 20.0 6 +UFE sp2_sp3_8 C3B C2B CDB CEB -90.000 20.0 6 +UFE const_11 CHB C1B C2B CDB 0.000 0.0 1 +UFE sp2_sp3_9 O4B CEB CDB C2B 120.000 20.0 6 +UFE sp2_sp3_10 C2D C3D CDD CED -90.000 20.0 6 +UFE sp2_sp2_7 NB C1B CHB C4A 0.000 5.0 2 +UFE const_12 CHD C4C NC C1C 180.000 0.0 1 +UFE const_13 CHC C1C NC C4C 180.000 0.0 1 +UFE const_14 CAC C3C C4C CHD 0.000 0.0 1 +UFE const_15 CDC C2C C3C CAC 0.000 0.0 1 +UFE sp2_sp3_11 C2C C3C CAC CBC -90.000 20.0 6 +UFE sp2_sp3_12 C3C C2C CDC CEC -90.000 20.0 6 +UFE const_16 CHC C1C C2C CDC 0.000 0.0 1 +UFE sp2_sp3_13 O3C CEC CDC C2C 120.000 20.0 6 +UFE const_17 CDD C3D C4D CHA 0.000 0.0 1 +UFE const_18 CAD C2D C3D CDD 0.000 0.0 1 +UFE sp2_sp2_8 C2C C1C CHC C4B 180.000 5.0 2 +UFE sp3_sp3_3 C3C CAC CBC CCC 180.000 10.0 3 +UFE sp2_sp3_14 O2C CCC CBC CAC 120.000 20.0 6 +UFE const_19 CHD C1D C2D CAD 0.000 0.0 1 +UFE sp2_sp3_15 C1D C2D CAD CBD -90.000 20.0 6 +UFE sp3_sp3_4 C2D CAD CBD CCD 180.000 10.0 3 +UFE sp2_sp3_16 O2D CCD CBD CAD 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +UFE plan-17 FE 0.060 +UFE plan-17 NC 0.060 +UFE plan-17 C4C 0.060 +UFE plan-17 C1C 0.060 +UFE plan-18 FE 0.060 +UFE plan-18 ND 0.060 +UFE plan-18 C1D 0.060 +UFE plan-18 C4D 0.060 +UFE plan-19 FE 0.060 +UFE plan-19 NB 0.060 +UFE plan-19 C4B 0.060 +UFE plan-19 C1B 0.060 +UFE plan-20 FE 0.060 +UFE plan-20 NA 0.060 +UFE plan-20 C1A 0.060 +UFE plan-20 C4A 0.060 UFE plan-1 C1D 0.020 UFE plan-1 C2D 0.020 UFE plan-1 C3D 0.020 @@ -685,14 +688,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -UFE acedrg 290 "dictionary generator" -UFE acedrg_database 12 "data source" -UFE rdkit 2019.09.1 "Chemoinformatics tool" -UFE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UFE servalcat 0.4.62 'optimization tool' +UFE acedrg 311 'dictionary generator' +UFE 'acedrg_database' 12 'data source' +UFE rdkit 2019.09.1 'Chemoinformatics tool' +UFE servalcat 0.4.93 'optimization tool' +UFE metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UFF.cif b/u/UFF.cif index 5a0cf006bd..fbd1387182 100644 --- a/u/UFF.cif +++ b/u/UFF.cif @@ -13,26 +13,27 @@ data_comp_UFF loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UFF FE2 FE FE 0.00 -19.899 -6.686 60.079 -UFF FE3 FE FE 0.00 -21.073 -9.101 58.887 -UFF FE4 FE FE 0.00 -20.324 -7.136 57.752 -UFF S1 S S -2.00 -18.593 -5.833 58.429 -UFF S2A S S -2.00 -19.313 -8.846 60.470 -UFF S4A S S -2.00 -22.008 -7.014 59.298 -UFF S3A S S -2.00 -19.545 -9.217 57.206 -UFF FE5 FE FE 0.00 -18.795 -6.088 56.201 -UFF FE6 FE FE 0.00 -17.362 -4.049 57.760 -UFF FE7 FE FE 0.00 -16.047 -4.528 55.826 -UFF FE8 FE FE 0.00 -16.440 -6.416 58.068 -UFF S2B S S -2.00 -18.231 -3.979 55.666 -UFF S3B S S -2.00 -15.140 -4.556 57.965 -UFF S4B S S -2.00 -16.692 -6.803 55.855 +UFF FE2 FE2 FE FE 0.00 -20.079 -6.897 60.151 +UFF FE3 FE3 FE FE 0.00 -20.805 -9.084 59.205 +UFF FE4 FE4 FE FE 0.00 -20.416 -7.142 57.695 +UFF S1 S1 S S -2.00 -18.647 -5.826 58.584 +UFF S2A S2A S S -2.00 -19.274 -8.959 61.019 +UFF S4A S4A S S -2.00 -22.260 -7.187 59.216 +UFF S3A S3A S S -2.00 -19.818 -9.353 57.059 +UFF FE5 FE5 FE FE 0.00 -18.277 -5.777 56.280 +UFF FE6 FE6 FE FE 0.00 -17.494 -3.829 57.863 +UFF FE7 FE7 FE FE 0.00 -15.881 -4.880 55.672 +UFF FE8 FE8 FE FE 0.00 -16.479 -6.255 57.833 +UFF S2B S2B S S -2.00 -17.951 -3.696 55.520 +UFF S3B S3B S S -2.00 -15.181 -4.431 57.913 +UFF S4B S4B S S -2.00 -16.526 -7.209 55.703 loop_ _chem_comp_bond.comp_id @@ -43,38 +44,38 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UFF FE2 S2A SING 2.28 0.04 2.28 0.04 -UFF FE3 S2A SING 2.33 0.1 2.33 0.1 -UFF FE3 S4A SING 2.33 0.1 2.33 0.1 -UFF FE3 S3A SING 2.33 0.1 2.33 0.1 -UFF FE4 S3A SING 2.28 0.04 2.28 0.04 -UFF S1 FE5 SING 2.24 0.03 2.24 0.03 -UFF S1 FE8 SING 2.27 0.04 2.27 0.04 -UFF FE5 S2B SING 2.24 0.03 2.24 0.03 -UFF FE5 S4B SING 2.24 0.03 2.24 0.03 -UFF FE6 S3B SING 2.28 0.04 2.28 0.04 -UFF FE7 S2B SING 2.33 0.1 2.33 0.1 -UFF FE7 S4B SING 2.33 0.1 2.33 0.1 -UFF FE8 S3B SING 2.28 0.04 2.28 0.04 -UFF FE8 S4B SING 2.28 0.04 2.28 0.04 -UFF S1 FE4 SING 2.27 0.04 2.27 0.04 -UFF S2B FE6 SING 2.27 0.04 2.27 0.04 -UFF FE6 S1 SING 2.28 0.04 2.28 0.04 -UFF S4A FE4 SING 2.28 0.04 2.28 0.04 -UFF S4A FE2 SING 2.28 0.04 2.28 0.04 -UFF S1 FE2 SING 2.27 0.04 2.27 0.04 -UFF FE7 S3B SING 2.33 0.1 2.33 0.1 +UFF FE2 S2A SING 2.33 0.1 2.33 0.1 +UFF FE3 S2A SING 2.33 0.1 2.33 0.1 +UFF FE3 S4A SING 2.33 0.1 2.33 0.1 +UFF FE3 S3A SING 2.33 0.1 2.33 0.1 +UFF FE4 S3A SING 2.33 0.1 2.33 0.1 +UFF S1 FE5 SING 2.33 0.1 2.33 0.1 +UFF S1 FE8 SING 2.33 0.1 2.33 0.1 +UFF FE5 S2B SING 2.33 0.1 2.33 0.1 +UFF FE5 S4B SING 2.33 0.1 2.33 0.1 +UFF FE6 S3B SING 2.33 0.1 2.33 0.1 +UFF FE7 S2B SING 2.33 0.1 2.33 0.1 +UFF FE7 S4B SING 2.33 0.1 2.33 0.1 +UFF FE8 S3B SING 2.33 0.1 2.33 0.1 +UFF FE8 S4B SING 2.33 0.1 2.33 0.1 +UFF S1 FE4 SING 2.33 0.1 2.33 0.1 +UFF S2B FE6 SING 2.33 0.1 2.33 0.1 +UFF FE6 S1 SING 2.33 0.1 2.33 0.1 +UFF S4A FE4 SING 2.33 0.1 2.33 0.1 +UFF S4A FE2 SING 2.33 0.1 2.33 0.1 +UFF S1 FE2 SING 2.33 0.1 2.33 0.1 +UFF FE7 S3B SING 2.33 0.1 2.33 0.1 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -UFF acedrg 302 'dictionary generator' +UFF acedrg 311 'dictionary generator' UFF 'acedrg_database' 12 'data source' UFF rdkit 2019.09.1 'Chemoinformatics tool' -UFF servalcat 0.4.92 'optimization tool' -UFF metalCoord 0.1.51 'metal coordination analysis' +UFF metalCoord 0.1.63 'metal coordination analysis' +UFF servalcat 0.4.95 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -83,24 +84,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UFF S4A FE2 S1 109.495 7.609 -UFF S4A FE2 S2A 109.495 7.609 -UFF S1 FE2 S2A 109.495 7.609 -UFF S4A FE3 S2A 90.0 5.0 -UFF S4A FE3 S3A 120.001 5.0 -UFF S2A FE3 S3A 90.0 5.0 -UFF S4A FE4 S1 109.495 7.609 -UFF S4A FE4 S3A 109.495 7.609 -UFF S1 FE4 S3A 109.495 7.609 -UFF S1 FE5 S2B 90.0 5.0 -UFF S1 FE5 S4B 90.0 5.0 -UFF S2B FE5 S4B 90.0 5.0 -UFF S1 FE6 S2B 109.495 7.609 -UFF S1 FE6 S3B 109.495 7.609 -UFF S2B FE6 S3B 109.495 7.609 -UFF S4B FE7 S2B 90.0 5.0 -UFF S4B FE7 S3B 90.0 5.0 -UFF S2B FE7 S3B 119.999 5.0 -UFF S4B FE8 S1 109.495 7.609 -UFF S4B FE8 S3B 109.495 7.609 -UFF S1 FE8 S3B 109.495 7.609 +UFF S2A FE2 S4A 120.0 5.0 +UFF S2A FE2 S1 120.0 5.0 +UFF S4A FE2 S1 120.0 5.0 +UFF S2A FE3 S4A 120.0 5.0 +UFF S2A FE3 S3A 120.0 5.0 +UFF S4A FE3 S3A 120.0 5.0 +UFF S3A FE4 S1 120.0 5.0 +UFF S3A FE4 S4A 120.0 5.0 +UFF S1 FE4 S4A 120.0 5.0 +UFF S1 FE5 S2B 120.0 5.0 +UFF S1 FE5 S4B 120.0 5.0 +UFF S2B FE5 S4B 120.0 5.0 +UFF S3B FE6 S2B 101.54 5.0 +UFF S3B FE6 S1 101.54 5.0 +UFF S2B FE6 S1 101.53 5.0 +UFF S2B FE7 S4B 101.54 5.0 +UFF S2B FE7 S3B 101.53 5.0 +UFF S4B FE7 S3B 101.54 5.0 +UFF S1 FE8 S3B 120.0 5.0 +UFF S1 FE8 S4B 120.0 5.0 +UFF S3B FE8 S4B 120.0 5.0 diff --git a/u/UFU.cif b/u/UFU.cif new file mode 100644 index 0000000000..ed465b8252 --- /dev/null +++ b/u/UFU.cif @@ -0,0 +1,788 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UFU UFU "cobalt Streptavidin" NON-POLYMER 103 53 . + +data_comp_UFU +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UFU CO1 CO1 CO CO 2.00 -0.344 12.902 45.269 +UFU C1 C1 C CR5 0 3.446 23.049 31.869 +UFU C2 C2 C CH2 0 5.281 21.891 34.502 +UFU C3 C3 C CH1 0 4.287 21.506 33.406 +UFU C4 C4 C CH1 0 2.855 21.923 33.834 +UFU C5 C5 C CH1 0 2.923 22.477 35.304 +UFU C6 C6 C CH2 0 1.801 23.407 35.778 +UFU C7 C7 C CH2 0 1.716 23.693 37.282 +UFU C8 C8 C CH2 0 0.552 24.613 37.684 +UFU C9 C9 C CH2 0 0.428 24.961 39.169 +UFU C10 C10 C C 0 -0.151 23.847 40.019 +UFU C11 C11 C CH2 0 0.170 22.389 42.026 +UFU C12 C12 C CH2 0 0.673 21.027 41.579 +UFU N1 N1 N NH1 0 4.483 22.249 32.180 +UFU O1 O1 O O 0 3.376 23.804 30.888 +UFU S1 S1 S S2 0 4.556 23.275 35.372 +UFU N2 N2 N NH1 0 2.494 22.876 32.804 +UFU O2 O2 O O 0 -1.256 23.350 39.740 +UFU N3 N3 N NH1 0 0.557 23.440 41.090 +UFU O3 O3 O O 0 0.927 18.293 41.089 +UFU N4 N4 N NH1 0 0.309 19.945 42.488 +UFU O4 O4 O OC -1 -1.245 11.840 46.565 +UFU N5 N5 N N 1 -1.353 14.417 45.670 +UFU O5 O5 O O 0 0.334 11.230 44.655 +UFU N6 N6 N N -1 0.303 13.864 43.810 +UFU C13 C13 C C 0 0.404 18.644 42.155 +UFU C14 C14 C CR6 0 -0.090 17.603 43.137 +UFU C15 C15 C CR16 0 0.344 16.291 42.972 +UFU C16 C16 C CR16 0 -1.013 17.856 44.146 +UFU C17 C17 C CR6 0 -0.077 15.236 43.851 +UFU C18 C18 C CR16 0 -1.440 16.862 44.999 +UFU C19 C19 C CR6 0 -1.003 15.536 44.862 +UFU C20 C20 C C1 0 -2.286 14.461 46.557 +UFU C21 C21 C C1 0 1.066 13.352 42.910 +UFU C22 C22 C CR6 0 1.560 12.000 42.765 +UFU C23 C23 C CR16 0 2.438 11.713 41.685 +UFU C24 C24 C CR6 0 1.166 10.965 43.679 +UFU C25 C25 C CR16 0 2.946 10.461 41.481 +UFU C26 C26 C CR6 0 1.772 9.557 43.435 +UFU C27 C27 C CR16 0 2.620 9.424 42.327 +UFU C28 C28 C CR6 0 -2.554 13.435 47.549 +UFU C29 C29 C CR16 0 -3.393 13.794 48.618 +UFU C30 C30 C CR6 0 -1.994 12.138 47.543 +UFU C31 C31 C CR16 0 -3.695 12.899 49.612 +UFU C32 C32 C CR6 0 -2.300 11.184 48.551 +UFU C33 C33 C CR16 0 -3.157 11.635 49.569 +UFU C36 C36 C CT 0 -1.732 9.727 48.579 +UFU C37 C37 C CH3 0 -2.175 8.941 47.304 +UFU C38 C38 C CH3 0 -0.179 9.758 48.727 +UFU C39 C39 C CH3 0 -2.226 8.816 49.781 +UFU C40 C40 C CT 0 1.447 8.351 44.363 +UFU C41 C41 C CH3 0 1.917 8.657 45.811 +UFU C42 C42 C CH3 0 -0.069 8.033 44.317 +UFU C43 C43 C CH3 0 2.172 7.016 43.981 +UFU H1 H1 H H 0 6.151 22.147 34.106 +UFU H2 H2 H H 0 5.426 21.130 35.119 +UFU H3 H3 H H 0 4.329 20.537 33.225 +UFU H4 H4 H H 0 2.248 21.146 33.792 +UFU H5 H5 H H 0 2.943 21.689 35.921 +UFU H6 H6 H H 0 0.945 23.021 35.493 +UFU H7 H7 H H 0 1.901 24.262 35.309 +UFU H8 H8 H H 0 2.557 24.107 37.577 +UFU H9 H9 H H 0 1.622 22.843 37.766 +UFU H10 H10 H H 0 -0.286 24.190 37.394 +UFU H11 H11 H H 0 0.638 25.452 37.179 +UFU H12 H12 H H 0 -0.150 25.750 39.256 +UFU H13 H13 H H 0 1.314 25.208 39.512 +UFU H14 H14 H H 0 -0.805 22.365 42.107 +UFU H15 H15 H H 0 0.540 22.594 42.909 +UFU H16 H16 H H 0 1.648 21.057 41.501 +UFU H17 H17 H H 0 0.308 20.832 40.692 +UFU H18 H18 H H 0 5.188 22.198 31.685 +UFU H19 H19 H H 0 1.740 23.294 32.762 +UFU H20 H20 H H 0 1.323 23.829 41.262 +UFU H21 H21 H H 0 0.072 20.178 43.288 +UFU H22 H22 H H 0 0.961 16.091 42.298 +UFU H23 H23 H H 0 -1.340 18.729 44.273 +UFU H24 H24 H H 0 -2.058 17.082 45.685 +UFU H25 H25 H H 0 -2.883 15.187 46.539 +UFU H26 H26 H H 0 1.356 13.908 42.213 +UFU H27 H27 H H 0 2.683 12.405 41.086 +UFU H28 H28 H H 0 3.532 10.304 40.744 +UFU H29 H29 H H 0 3.002 8.597 42.116 +UFU H30 H30 H H 0 -3.761 14.661 48.645 +UFU H31 H31 H H 0 -4.267 13.149 50.321 +UFU H32 H32 H H 0 -3.382 11.044 50.264 +UFU H33 H33 H H 0 -1.838 8.026 47.335 +UFU H34 H34 H H 0 -1.826 9.376 46.512 +UFU H35 H35 H H 0 -3.147 8.923 47.250 +UFU H36 H36 H H 0 0.064 10.225 49.546 +UFU H37 H37 H H 0 0.212 10.224 47.972 +UFU H38 H38 H H 0 0.176 8.850 48.756 +UFU H39 H39 H H 0 -1.831 7.926 49.716 +UFU H40 H40 H H 0 -3.196 8.733 49.760 +UFU H41 H41 H H 0 -1.961 9.213 50.631 +UFU H42 H42 H H 0 2.881 8.799 45.822 +UFU H43 H43 H H 0 1.694 7.916 46.403 +UFU H44 H44 H H 0 1.481 9.459 46.134 +UFU H45 H45 H H 0 -0.576 8.812 44.593 +UFU H46 H46 H H 0 -0.278 7.292 44.915 +UFU H47 H47 H H 0 -0.329 7.797 43.409 +UFU H48 H48 H H 0 1.905 6.735 43.087 +UFU H49 H49 H H 0 1.937 6.311 44.613 +UFU H50 H50 H H 0 3.138 7.143 43.998 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UFU C1 C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>} +UFU C2 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>} +UFU C3 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]HH)(N[5]C[5]H)(H){1|C<4>,1|O<1>,2|H<1>} +UFU C4 C[5,5](C[5,5]C[5]N[5]H)(C[5]S[5]CH)(N[5]C[5]H)(H){1|O<1>,3|H<1>} +UFU C5 C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>} +UFU C6 C(C[5]C[5,5]S[5]H)(CCHH)(H)2 +UFU C7 C(CC[5]HH)(CCHH)(H)2 +UFU C8 C(CCHH)2(H)2 +UFU C9 C(CCHH)(CNO)(H)2 +UFU C10 C(CCHH)(NCH)(O) +UFU C11 C(CHHN)(NCH)(H)2 +UFU C12 C(CHHN)(NCH)(H)2 +UFU N1 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>} +UFU O1 O(C[5]N[5]2) +UFU S1 S[5](C[5]C[5,5]CH)(C[5]C[5,5]HH){2|H<1>,2|N<3>} +UFU N2 N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>} +UFU O2 O(CCN) +UFU N3 N(CCHH)(CCO)(H) +UFU O3 O(CC[6a]N) +UFU N4 N(CC[6a]O)(CCHH)(H) +UFU O4 O(C[6a]C[6a]2) +UFU N5 N(C[6a]C[6a]2)(CC[6a]H) +UFU O5 O(C[6]C[6]2) +UFU N6 N(C[6a]C[6a]2)(CC[6]H) +UFU C13 C(C[6a]C[6a]2)(NCH)(O) +UFU C14 C[6a](C[6a]C[6a]H)2(CNO){1|C<3>,1|H<1>,1|N<2>} +UFU C15 C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<2>} +UFU C16 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} +UFU C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|H<1>,2|C<3>} +UFU C18 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|C<3>} +UFU C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NC){1|C<3>,2|H<1>} +UFU C20 C(C[6a]C[6a]2)(NC[6a])(H) +UFU C21 C(C[6]C[6]2)(NC[6a])(H) +UFU C22 C[6](C[6]C[6]H)(C[6]C[6]O)(CHN){1|C<3>,1|C<4>,1|H<1>} +UFU C23 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>} +UFU C24 C[6](C[6]C[6]C)2(O){1|C<3>,2|H<1>} +UFU C25 C[6](C[6]C[6]H)2(H){1|C<4>,2|C<3>} +UFU C26 C[6](C[6]C[6]H)(C[6]C[6]O)(CC3){1|H<1>,2|C<3>} +UFU C27 C[6](C[6]C[6]C)(C[6]C[6]H)(H){1|C<3>,1|H<1>,1|O<1>} +UFU C28 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CHN){1|C<3>,1|C<4>,1|H<1>} +UFU C29 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +UFU C30 C[6a](C[6a]C[6a]C)2(O){1|C<3>,2|H<1>} +UFU C31 C[6a](C[6a]C[6a]H)2(H){1|C<4>,2|C<3>} +UFU C32 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC3){1|H<1>,2|C<3>} +UFU C33 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<1>} +UFU C36 C(C[6a]C[6a]2)(CH3)3 +UFU C37 C(CC[6a]CC)(H)3 +UFU C38 C(CC[6a]CC)(H)3 +UFU C39 C(CC[6a]CC)(H)3 +UFU C40 C(C[6]C[6]2)(CH3)3 +UFU C41 C(CC[6]CC)(H)3 +UFU C42 C(CC[6]CC)(H)3 +UFU C43 C(CC[6]CC)(H)3 +UFU H1 H(C[5]C[5,5]S[5]H) +UFU H2 H(C[5]C[5,5]S[5]H) +UFU H3 H(C[5,5]C[5,5]C[5]N[5]) +UFU H4 H(C[5,5]C[5,5]C[5]N[5]) +UFU H5 H(C[5]C[5,5]S[5]C) +UFU H6 H(CC[5]CH) +UFU H7 H(CC[5]CH) +UFU H8 H(CCCH) +UFU H9 H(CCCH) +UFU H10 H(CCCH) +UFU H11 H(CCCH) +UFU H12 H(CCCH) +UFU H13 H(CCCH) +UFU H14 H(CCHN) +UFU H15 H(CCHN) +UFU H16 H(CCHN) +UFU H17 H(CCHN) +UFU H18 H(N[5]C[5,5]C[5]) +UFU H19 H(N[5]C[5,5]C[5]) +UFU H20 H(NCC) +UFU H21 H(NCC) +UFU H22 H(C[6a]C[6a]2) +UFU H23 H(C[6a]C[6a]2) +UFU H24 H(C[6a]C[6a]2) +UFU H25 H(CC[6a]N) +UFU H26 H(CC[6]N) +UFU H27 H(C[6]C[6]2) +UFU H28 H(C[6]C[6]2) +UFU H29 H(C[6]C[6]2) +UFU H30 H(C[6a]C[6a]2) +UFU H31 H(C[6a]C[6a]2) +UFU H32 H(C[6a]C[6a]2) +UFU H33 H(CCHH) +UFU H34 H(CCHH) +UFU H35 H(CCHH) +UFU H36 H(CCHH) +UFU H37 H(CCHH) +UFU H38 H(CCHH) +UFU H39 H(CCHH) +UFU H40 H(CCHH) +UFU H41 H(CCHH) +UFU H42 H(CCHH) +UFU H43 H(CCHH) +UFU H44 H(CCHH) +UFU H45 H(CCHH) +UFU H46 H(CCHH) +UFU H47 H(CCHH) +UFU H48 H(CCHH) +UFU H49 H(CCHH) +UFU H50 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UFU N6 CO1 SINGLE n 1.86 0.01 1.86 0.01 +UFU O5 CO1 SINGLE n 1.9 0.01 1.9 0.01 +UFU CO1 N5 SINGLE n 1.86 0.01 1.86 0.01 +UFU CO1 O4 SINGLE n 1.9 0.01 1.9 0.01 +UFU C1 O1 DOUBLE n 1.240 0.0100 1.240 0.0100 +UFU C1 N1 SINGLE n 1.346 0.0100 1.346 0.0100 +UFU C1 N2 SINGLE n 1.346 0.0100 1.346 0.0100 +UFU C3 N1 SINGLE n 1.447 0.0100 1.447 0.0100 +UFU C4 N2 SINGLE n 1.446 0.0100 1.446 0.0100 +UFU C3 C4 SINGLE n 1.547 0.0194 1.547 0.0194 +UFU C2 C3 SINGLE n 1.529 0.0100 1.529 0.0100 +UFU C4 C5 SINGLE n 1.556 0.0200 1.556 0.0200 +UFU C2 S1 SINGLE n 1.787 0.0200 1.787 0.0200 +UFU C5 S1 SINGLE n 1.818 0.0148 1.818 0.0148 +UFU C5 C6 SINGLE n 1.519 0.0178 1.519 0.0178 +UFU C6 C7 SINGLE n 1.530 0.0100 1.530 0.0100 +UFU C7 C8 SINGLE n 1.521 0.0200 1.521 0.0200 +UFU C8 C9 SINGLE n 1.517 0.0200 1.517 0.0200 +UFU C9 C10 SINGLE n 1.510 0.0100 1.510 0.0100 +UFU C10 O2 DOUBLE n 1.234 0.0183 1.234 0.0183 +UFU C10 N3 SINGLE n 1.338 0.0100 1.338 0.0100 +UFU O3 C13 DOUBLE n 1.230 0.0143 1.230 0.0143 +UFU C11 N3 SINGLE n 1.456 0.0100 1.456 0.0100 +UFU C23 C25 DOUBLE n 1.369 0.0200 1.369 0.0200 +UFU C25 C27 SINGLE n 1.376 0.0142 1.376 0.0142 +UFU C22 C23 SINGLE n 1.414 0.0113 1.414 0.0113 +UFU C11 C12 SINGLE n 1.512 0.0200 1.512 0.0200 +UFU N4 C13 SINGLE n 1.337 0.0100 1.337 0.0100 +UFU C13 C14 SINGLE n 1.501 0.0108 1.501 0.0108 +UFU C12 N4 SINGLE n 1.454 0.0100 1.454 0.0100 +UFU C26 C27 DOUBLE n 1.387 0.0108 1.387 0.0108 +UFU C21 C22 DOUBLE n 1.442 0.0147 1.442 0.0147 +UFU C22 C24 SINGLE n 1.428 0.0102 1.428 0.0102 +UFU N6 C21 SINGLE n 1.273 0.0162 1.273 0.0162 +UFU C14 C15 DOUBLE y 1.390 0.0100 1.390 0.0100 +UFU C15 C17 SINGLE y 1.408 0.0200 1.408 0.0200 +UFU C14 C16 SINGLE y 1.389 0.0100 1.389 0.0100 +UFU C24 C26 SINGLE n 1.474 0.0200 1.474 0.0200 +UFU C26 C40 SINGLE n 1.536 0.0100 1.536 0.0100 +UFU O5 C24 DOUBLE n 1.280 0.0200 1.280 0.0200 +UFU N6 C17 SINGLE n 1.417 0.0100 1.417 0.0100 +UFU C17 C19 DOUBLE y 1.404 0.0100 1.404 0.0100 +UFU C16 C18 DOUBLE y 1.379 0.0100 1.379 0.0100 +UFU C40 C43 SINGLE n 1.532 0.0147 1.532 0.0147 +UFU C40 C42 SINGLE n 1.532 0.0147 1.532 0.0147 +UFU C40 C41 SINGLE n 1.532 0.0147 1.532 0.0147 +UFU C18 C19 SINGLE y 1.395 0.0100 1.395 0.0100 +UFU N5 C19 SINGLE n 1.413 0.0100 1.413 0.0100 +UFU N5 C20 DOUBLE n 1.275 0.0131 1.275 0.0131 +UFU C20 C28 SINGLE n 1.450 0.0100 1.450 0.0100 +UFU O4 C30 SINGLE n 1.249 0.0200 1.249 0.0200 +UFU C36 C37 SINGLE n 1.530 0.0187 1.530 0.0187 +UFU C28 C30 SINGLE y 1.405 0.0126 1.405 0.0126 +UFU C30 C32 DOUBLE y 1.391 0.0125 1.391 0.0125 +UFU C28 C29 DOUBLE y 1.407 0.0112 1.407 0.0112 +UFU C36 C38 SINGLE n 1.530 0.0187 1.530 0.0187 +UFU C32 C36 SINGLE n 1.534 0.0119 1.534 0.0119 +UFU C32 C33 SINGLE y 1.395 0.0100 1.395 0.0100 +UFU C36 C39 SINGLE n 1.530 0.0187 1.530 0.0187 +UFU C29 C31 SINGLE y 1.382 0.0111 1.382 0.0111 +UFU C31 C33 DOUBLE y 1.383 0.0130 1.383 0.0130 +UFU C2 H1 SINGLE n 1.092 0.0100 0.990 0.0100 +UFU C2 H2 SINGLE n 1.092 0.0100 0.990 0.0100 +UFU C3 H3 SINGLE n 1.092 0.0100 0.987 0.0184 +UFU C4 H4 SINGLE n 1.092 0.0100 0.987 0.0184 +UFU C5 H5 SINGLE n 1.092 0.0100 1.000 0.0100 +UFU C6 H6 SINGLE n 1.092 0.0100 0.980 0.0163 +UFU C6 H7 SINGLE n 1.092 0.0100 0.980 0.0163 +UFU C7 H8 SINGLE n 1.092 0.0100 0.982 0.0163 +UFU C7 H9 SINGLE n 1.092 0.0100 0.982 0.0163 +UFU C8 H10 SINGLE n 1.092 0.0100 0.982 0.0161 +UFU C8 H11 SINGLE n 1.092 0.0100 0.982 0.0161 +UFU C9 H12 SINGLE n 1.092 0.0100 0.981 0.0172 +UFU C9 H13 SINGLE n 1.092 0.0100 0.981 0.0172 +UFU C11 H14 SINGLE n 1.092 0.0100 0.979 0.0186 +UFU C11 H15 SINGLE n 1.092 0.0100 0.979 0.0186 +UFU C12 H16 SINGLE n 1.092 0.0100 0.979 0.0186 +UFU C12 H17 SINGLE n 1.092 0.0100 0.979 0.0186 +UFU N1 H18 SINGLE n 1.013 0.0120 0.863 0.0172 +UFU N2 H19 SINGLE n 1.013 0.0120 0.863 0.0172 +UFU N3 H20 SINGLE n 1.013 0.0120 0.874 0.0200 +UFU N4 H21 SINGLE n 1.013 0.0120 0.868 0.0200 +UFU C15 H22 SINGLE n 1.085 0.0150 0.940 0.0194 +UFU C16 H23 SINGLE n 1.085 0.0150 0.942 0.0169 +UFU C18 H24 SINGLE n 1.085 0.0150 0.950 0.0100 +UFU C20 H25 SINGLE n 1.085 0.0150 0.942 0.0200 +UFU C21 H26 SINGLE n 1.085 0.0150 0.939 0.0128 +UFU C23 H27 SINGLE n 1.085 0.0150 0.946 0.0200 +UFU C25 H28 SINGLE n 1.085 0.0150 0.955 0.0131 +UFU C27 H29 SINGLE n 1.085 0.0150 0.941 0.0200 +UFU C29 H30 SINGLE n 1.085 0.0150 0.942 0.0169 +UFU C31 H31 SINGLE n 1.085 0.0150 0.945 0.0197 +UFU C33 H32 SINGLE n 1.085 0.0150 0.944 0.0143 +UFU C37 H33 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C37 H34 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C37 H35 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C38 H36 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C38 H37 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C38 H38 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C39 H39 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C39 H40 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C39 H41 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C41 H42 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C41 H43 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C41 H44 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C42 H45 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C42 H46 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C42 H47 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C43 H48 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C43 H49 SINGLE n 1.092 0.0100 0.972 0.0176 +UFU C43 H50 SINGLE n 1.092 0.0100 0.972 0.0176 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UFU CO1 N6 C21 121.0950 5.0 +UFU CO1 N6 C17 121.0950 5.0 +UFU CO1 O5 C24 109.47 5.0 +UFU CO1 N5 C19 119.6310 5.0 +UFU CO1 N5 C20 119.6310 5.0 +UFU CO1 O4 C30 109.47 5.0 +UFU O1 C1 N1 125.896 1.55 +UFU O1 C1 N2 125.896 1.55 +UFU N1 C1 N2 108.208 1.50 +UFU C3 C2 S1 106.405 3.00 +UFU C3 C2 H1 110.391 1.50 +UFU C3 C2 H2 110.391 1.50 +UFU S1 C2 H1 110.460 1.50 +UFU S1 C2 H2 110.460 1.50 +UFU H1 C2 H2 108.555 1.50 +UFU N1 C3 C4 102.833 1.50 +UFU N1 C3 C2 114.000 3.00 +UFU N1 C3 H3 110.185 1.50 +UFU C4 C3 C2 108.476 3.00 +UFU C4 C3 H3 110.728 1.50 +UFU C2 C3 H3 110.608 1.50 +UFU N2 C4 C3 102.833 1.50 +UFU N2 C4 C5 114.000 3.00 +UFU N2 C4 H4 110.185 1.50 +UFU C3 C4 C5 108.461 1.50 +UFU C3 C4 H4 110.728 1.50 +UFU C5 C4 H4 110.742 1.50 +UFU C4 C5 S1 104.439 3.00 +UFU C4 C5 C6 115.638 3.00 +UFU C4 C5 H5 108.008 1.50 +UFU S1 C5 C6 112.468 3.00 +UFU S1 C5 H5 107.905 1.50 +UFU C6 C5 H5 107.958 1.50 +UFU C5 C6 C7 114.367 3.00 +UFU C5 C6 H6 108.636 1.50 +UFU C5 C6 H7 108.636 1.50 +UFU C7 C6 H6 108.645 1.50 +UFU C7 C6 H7 108.645 1.50 +UFU H6 C6 H7 107.591 1.50 +UFU C6 C7 C8 112.579 3.00 +UFU C6 C7 H8 109.093 1.50 +UFU C6 C7 H9 109.093 1.50 +UFU C8 C7 H8 108.661 1.50 +UFU C8 C7 H9 108.661 1.50 +UFU H8 C7 H9 107.572 1.94 +UFU C7 C8 C9 113.986 3.00 +UFU C7 C8 H10 108.606 1.80 +UFU C7 C8 H11 108.606 1.80 +UFU C9 C8 H10 108.843 1.50 +UFU C9 C8 H11 108.843 1.50 +UFU H10 C8 H11 107.566 1.82 +UFU C8 C9 C10 112.779 1.69 +UFU C8 C9 H12 108.951 1.50 +UFU C8 C9 H13 108.951 1.50 +UFU C10 C9 H12 108.933 1.50 +UFU C10 C9 H13 108.933 1.50 +UFU H12 C9 H13 107.827 1.56 +UFU C9 C10 O2 121.605 1.50 +UFU C9 C10 N3 116.724 2.00 +UFU O2 C10 N3 121.672 1.50 +UFU N3 C11 C12 111.548 2.96 +UFU N3 C11 H14 109.159 1.50 +UFU N3 C11 H15 109.159 1.50 +UFU C12 C11 H14 109.245 1.50 +UFU C12 C11 H15 109.245 1.50 +UFU H14 C11 H15 107.969 1.50 +UFU C11 C12 N4 111.542 2.16 +UFU C11 C12 H16 109.245 1.50 +UFU C11 C12 H17 109.245 1.50 +UFU N4 C12 H16 108.948 1.50 +UFU N4 C12 H17 108.948 1.50 +UFU H16 C12 H17 107.969 1.50 +UFU C1 N1 C3 113.758 1.58 +UFU C1 N1 H18 121.984 3.00 +UFU C3 N1 H18 124.258 3.00 +UFU C2 S1 C5 89.912 3.00 +UFU C1 N2 C4 113.758 1.58 +UFU C1 N2 H19 121.984 3.00 +UFU C4 N2 H19 124.258 3.00 +UFU C10 N3 C11 123.124 2.41 +UFU C10 N3 H20 117.928 3.00 +UFU C11 N3 H20 118.948 2.54 +UFU C13 N4 C12 122.092 1.50 +UFU C13 N4 H21 119.596 3.00 +UFU C12 N4 H21 118.321 3.00 +UFU C19 N5 C20 120.738 3.00 +UFU C21 N6 C17 117.810 3.00 +UFU O3 C13 N4 122.121 1.50 +UFU O3 C13 C14 120.935 1.50 +UFU N4 C13 C14 116.944 1.50 +UFU C13 C14 C15 119.930 3.00 +UFU C13 C14 C16 120.487 3.00 +UFU C15 C14 C16 119.583 1.50 +UFU C14 C15 C17 120.916 1.50 +UFU C14 C15 H22 120.363 1.50 +UFU C17 C15 H22 118.721 1.50 +UFU C14 C16 C18 120.899 1.50 +UFU C14 C16 H23 119.765 1.50 +UFU C18 C16 H23 119.336 1.50 +UFU C15 C17 N6 120.847 3.00 +UFU C15 C17 C19 118.814 1.50 +UFU N6 C17 C19 120.339 3.00 +UFU C16 C18 C19 120.482 1.50 +UFU C16 C18 H24 120.160 1.50 +UFU C19 C18 H24 119.358 1.50 +UFU C17 C19 C18 119.306 1.97 +UFU C17 C19 N5 117.774 3.00 +UFU C18 C19 N5 122.920 2.37 +UFU N5 C20 C28 121.984 1.50 +UFU N5 C20 H25 119.262 1.79 +UFU C28 C20 H25 118.753 1.73 +UFU C22 C21 N6 125.142 3.00 +UFU C22 C21 H26 116.552 3.00 +UFU N6 C21 H26 118.307 1.91 +UFU C23 C22 C21 120.230 1.50 +UFU C23 C22 C24 120.587 1.50 +UFU C21 C22 C24 119.183 3.00 +UFU C25 C23 C22 120.939 1.50 +UFU C25 C23 H27 119.904 3.00 +UFU C22 C23 H27 119.157 1.50 +UFU C22 C24 C26 118.497 2.72 +UFU C22 C24 O5 121.407 1.50 +UFU C26 C24 O5 120.096 2.86 +UFU C23 C25 C27 119.967 1.50 +UFU C23 C25 H28 120.017 3.00 +UFU C27 C25 H28 120.017 3.00 +UFU C27 C26 C24 119.266 1.50 +UFU C27 C26 C40 121.042 2.53 +UFU C24 C26 C40 119.693 3.00 +UFU C25 C27 C26 120.745 2.05 +UFU C25 C27 H29 119.704 3.00 +UFU C26 C27 H29 119.551 1.50 +UFU C20 C28 C30 120.567 3.00 +UFU C20 C28 C29 120.528 1.50 +UFU C30 C28 C29 118.906 2.74 +UFU C28 C29 C31 120.763 1.50 +UFU C28 C29 H30 119.403 1.50 +UFU C31 C29 H30 119.834 1.50 +UFU O4 C30 C28 120.422 2.77 +UFU O4 C30 C32 119.724 1.50 +UFU C28 C30 C32 119.853 1.72 +UFU C29 C31 C33 119.560 1.50 +UFU C29 C31 H31 120.220 1.50 +UFU C33 C31 H31 120.220 1.50 +UFU C30 C32 C36 120.653 3.00 +UFU C30 C32 C33 118.619 2.79 +UFU C36 C32 C33 120.729 2.32 +UFU C32 C33 C31 122.299 1.50 +UFU C32 C33 H32 118.327 1.50 +UFU C31 C33 H32 119.374 1.50 +UFU C37 C36 C38 108.339 3.00 +UFU C37 C36 C32 110.727 1.86 +UFU C37 C36 C39 108.339 3.00 +UFU C38 C36 C32 110.727 1.86 +UFU C38 C36 C39 108.339 3.00 +UFU C32 C36 C39 110.727 1.86 +UFU C36 C37 H33 109.580 1.50 +UFU C36 C37 H34 109.580 1.50 +UFU C36 C37 H35 109.580 1.50 +UFU H33 C37 H34 109.326 1.62 +UFU H33 C37 H35 109.326 1.62 +UFU H34 C37 H35 109.326 1.62 +UFU C36 C38 H36 109.580 1.50 +UFU C36 C38 H37 109.580 1.50 +UFU C36 C38 H38 109.580 1.50 +UFU H36 C38 H37 109.326 1.62 +UFU H36 C38 H38 109.326 1.62 +UFU H37 C38 H38 109.326 1.62 +UFU C36 C39 H39 109.580 1.50 +UFU C36 C39 H40 109.580 1.50 +UFU C36 C39 H41 109.580 1.50 +UFU H39 C39 H40 109.326 1.62 +UFU H39 C39 H41 109.326 1.62 +UFU H40 C39 H41 109.326 1.62 +UFU C26 C40 C43 110.654 1.54 +UFU C26 C40 C42 110.654 1.54 +UFU C26 C40 C41 110.654 1.54 +UFU C43 C40 C42 108.697 3.00 +UFU C43 C40 C41 108.697 3.00 +UFU C42 C40 C41 108.697 3.00 +UFU C40 C41 H42 109.545 1.50 +UFU C40 C41 H43 109.545 1.50 +UFU C40 C41 H44 109.545 1.50 +UFU H42 C41 H43 109.355 1.83 +UFU H42 C41 H44 109.355 1.83 +UFU H43 C41 H44 109.355 1.83 +UFU C40 C42 H45 109.545 1.50 +UFU C40 C42 H46 109.545 1.50 +UFU C40 C42 H47 109.545 1.50 +UFU H45 C42 H46 109.355 1.83 +UFU H45 C42 H47 109.355 1.83 +UFU H46 C42 H47 109.355 1.83 +UFU C40 C43 H48 109.545 1.50 +UFU C40 C43 H49 109.545 1.50 +UFU C40 C43 H50 109.545 1.50 +UFU H48 C43 H49 109.355 1.83 +UFU H48 C43 H50 109.355 1.83 +UFU H49 C43 H50 109.355 1.83 +UFU N5 CO1 O5 160.36 10.12 +UFU N5 CO1 N6 86.29 4.07 +UFU N5 CO1 O4 91.8 3.27 +UFU O5 CO1 N6 91.8 3.27 +UFU O5 CO1 O4 83.24 6.68 +UFU N6 CO1 O4 160.36 10.12 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +UFU sp2_sp2_1 O1 C1 N1 C3 180.000 5.0 1 +UFU sp2_sp2_2 O1 C1 N2 C4 180.000 5.0 1 +UFU sp3_sp3_1 N3 C11 C12 N4 180.000 10.0 3 +UFU sp2_sp3_1 C10 N3 C11 C12 120.000 20.0 6 +UFU sp2_sp3_2 C13 N4 C12 C11 120.000 20.0 6 +UFU sp2_sp2_3 O3 C13 N4 C12 0.000 5.0 2 +UFU sp3_sp3_2 C3 C2 S1 C5 180.000 10.0 3 +UFU sp3_sp3_3 S1 C2 C3 N1 180.000 10.0 3 +UFU sp2_sp2_4 C17 C19 N5 C20 180.000 5.0 2 +UFU sp2_sp2_5 C28 C20 N5 C19 180.000 5.0 2 +UFU sp2_sp2_6 C15 C17 N6 C21 180.000 5.0 2 +UFU sp2_sp2_7 C22 C21 N6 C17 180.000 5.0 2 +UFU sp2_sp2_8 O3 C13 C14 C15 0.000 5.0 2 +UFU const_0 C13 C14 C15 C17 180.000 0.0 1 +UFU const_1 C13 C14 C16 C18 180.000 0.0 1 +UFU const_2 C14 C15 C17 N6 180.000 0.0 1 +UFU const_3 C14 C16 C18 C19 0.000 0.0 1 +UFU const_4 N6 C17 C19 N5 0.000 0.0 1 +UFU const_5 C16 C18 C19 N5 180.000 0.0 1 +UFU sp2_sp3_3 C1 N1 C3 C4 0.000 20.0 6 +UFU sp3_sp3_4 N1 C3 C4 N2 60.000 10.0 3 +UFU sp2_sp2_9 N5 C20 C28 C30 180.000 5.0 2 +UFU sp2_sp2_10 N6 C21 C22 C23 180.000 5.0 2 +UFU sp2_sp2_11 C21 C22 C23 C25 180.000 5.0 1 +UFU sp2_sp2_12 C21 C22 C24 O5 0.000 5.0 1 +UFU sp2_sp2_13 C22 C23 C25 C27 0.000 5.0 1 +UFU sp2_sp2_14 O5 C24 C26 C40 0.000 5.0 1 +UFU sp2_sp2_15 C23 C25 C27 C26 0.000 5.0 1 +UFU sp2_sp2_16 C40 C26 C27 C25 180.000 5.0 1 +UFU sp2_sp3_4 C27 C26 C40 C43 -90.000 20.0 6 +UFU const_6 C20 C28 C29 C31 180.000 0.0 1 +UFU const_7 C20 C28 C30 O4 0.000 0.0 1 +UFU sp2_sp3_5 C1 N2 C4 C3 0.000 20.0 6 +UFU sp3_sp3_5 N2 C4 C5 C6 60.000 10.0 3 +UFU const_8 C28 C29 C31 C33 0.000 0.0 1 +UFU const_9 O4 C30 C32 C36 0.000 0.0 1 +UFU const_10 C29 C31 C33 C32 0.000 0.0 1 +UFU const_11 C36 C32 C33 C31 180.000 0.0 1 +UFU sp2_sp3_6 C30 C32 C36 C37 -90.000 20.0 6 +UFU sp3_sp3_6 C38 C36 C37 H33 60.000 10.0 3 +UFU sp3_sp3_7 C37 C36 C38 H36 180.000 10.0 3 +UFU sp3_sp3_8 C37 C36 C39 H39 60.000 10.0 3 +UFU sp3_sp3_9 C43 C40 C41 H42 60.000 10.0 3 +UFU sp3_sp3_10 C43 C40 C42 H45 180.000 10.0 3 +UFU sp3_sp3_11 C42 C40 C43 H48 60.000 10.0 3 +UFU sp3_sp3_12 C6 C5 S1 C2 180.000 10.0 3 +UFU sp3_sp3_13 C4 C5 C6 C7 180.000 10.0 3 +UFU sp3_sp3_14 C5 C6 C7 C8 180.000 10.0 3 +UFU sp3_sp3_15 C6 C7 C8 C9 180.000 10.0 3 +UFU sp3_sp3_16 C7 C8 C9 C10 180.000 10.0 3 +UFU sp2_sp3_7 O2 C10 C9 C8 120.000 20.0 6 +UFU sp2_sp2_17 C9 C10 N3 C11 180.000 5.0 2 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +UFU chir_1 C3 N1 C2 C4 negative +UFU chir_2 C4 N2 C5 C3 positive +UFU chir_3 C5 S1 C4 C6 positive +UFU chir_4 C36 C32 C37 C38 both +UFU chir_5 C40 C26 C43 C42 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +UFU plan-18 CO1 0.060 +UFU plan-18 N6 0.060 +UFU plan-18 C21 0.060 +UFU plan-18 C17 0.060 +UFU plan-19 CO1 0.060 +UFU plan-19 N5 0.060 +UFU plan-19 C19 0.060 +UFU plan-19 C20 0.060 +UFU plan-1 C13 0.020 +UFU plan-1 C14 0.020 +UFU plan-1 C15 0.020 +UFU plan-1 C16 0.020 +UFU plan-1 C17 0.020 +UFU plan-1 C18 0.020 +UFU plan-1 C19 0.020 +UFU plan-1 H22 0.020 +UFU plan-1 H23 0.020 +UFU plan-1 H24 0.020 +UFU plan-1 N5 0.020 +UFU plan-1 N6 0.020 +UFU plan-2 C20 0.020 +UFU plan-2 C28 0.020 +UFU plan-2 C29 0.020 +UFU plan-2 C30 0.020 +UFU plan-2 C31 0.020 +UFU plan-2 C32 0.020 +UFU plan-2 C33 0.020 +UFU plan-2 C36 0.020 +UFU plan-2 H30 0.020 +UFU plan-2 H31 0.020 +UFU plan-2 H32 0.020 +UFU plan-2 O4 0.020 +UFU plan-3 C1 0.020 +UFU plan-3 N1 0.020 +UFU plan-3 N2 0.020 +UFU plan-3 O1 0.020 +UFU plan-4 C10 0.020 +UFU plan-4 C9 0.020 +UFU plan-4 N3 0.020 +UFU plan-4 O2 0.020 +UFU plan-5 C1 0.020 +UFU plan-5 C3 0.020 +UFU plan-5 H18 0.020 +UFU plan-5 N1 0.020 +UFU plan-6 C1 0.020 +UFU plan-6 C4 0.020 +UFU plan-6 H19 0.020 +UFU plan-6 N2 0.020 +UFU plan-7 C10 0.020 +UFU plan-7 C11 0.020 +UFU plan-7 H20 0.020 +UFU plan-7 N3 0.020 +UFU plan-8 C12 0.020 +UFU plan-8 C13 0.020 +UFU plan-8 H21 0.020 +UFU plan-8 N4 0.020 +UFU plan-9 C13 0.020 +UFU plan-9 C14 0.020 +UFU plan-9 N4 0.020 +UFU plan-9 O3 0.020 +UFU plan-10 C20 0.020 +UFU plan-10 C28 0.020 +UFU plan-10 H25 0.020 +UFU plan-10 N5 0.020 +UFU plan-11 C21 0.020 +UFU plan-11 C22 0.020 +UFU plan-11 H26 0.020 +UFU plan-11 N6 0.020 +UFU plan-12 C21 0.020 +UFU plan-12 C22 0.020 +UFU plan-12 C23 0.020 +UFU plan-12 C24 0.020 +UFU plan-13 C22 0.020 +UFU plan-13 C23 0.020 +UFU plan-13 C25 0.020 +UFU plan-13 H27 0.020 +UFU plan-14 C22 0.020 +UFU plan-14 C24 0.020 +UFU plan-14 C26 0.020 +UFU plan-14 O5 0.020 +UFU plan-15 C23 0.020 +UFU plan-15 C25 0.020 +UFU plan-15 C27 0.020 +UFU plan-15 H28 0.020 +UFU plan-16 C24 0.020 +UFU plan-16 C26 0.020 +UFU plan-16 C27 0.020 +UFU plan-16 C40 0.020 +UFU plan-17 C25 0.020 +UFU plan-17 C26 0.020 +UFU plan-17 C27 0.020 +UFU plan-17 H29 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +UFU ring-1 C1 NO +UFU ring-1 C3 NO +UFU ring-1 C4 NO +UFU ring-1 N1 NO +UFU ring-1 N2 NO +UFU ring-2 C2 NO +UFU ring-2 C3 NO +UFU ring-2 C4 NO +UFU ring-2 C5 NO +UFU ring-2 S1 NO +UFU ring-3 C14 YES +UFU ring-3 C15 YES +UFU ring-3 C16 YES +UFU ring-3 C17 YES +UFU ring-3 C18 YES +UFU ring-3 C19 YES +UFU ring-4 C22 NO +UFU ring-4 C23 NO +UFU ring-4 C24 NO +UFU ring-4 C25 NO +UFU ring-4 C26 NO +UFU ring-4 C27 NO +UFU ring-5 C28 YES +UFU ring-5 C29 YES +UFU ring-5 C30 YES +UFU ring-5 C31 YES +UFU ring-5 C32 YES +UFU ring-5 C33 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UFU acedrg 311 'dictionary generator' +UFU 'acedrg_database' 12 'data source' +UFU rdkit 2019.09.1 'Chemoinformatics tool' +UFU servalcat 0.4.93 'optimization tool' +UFU metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UFW.cif b/u/UFW.cif index c9864a484a..437aade4bb 100644 --- a/u/UFW.cif +++ b/u/UFW.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level UFW UFW . NON-POLYMER 83 40 . data_comp_UFW - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,90 +20,90 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UFW AU1 AU1 AU AU 2.00 -5.790 -20.249 41.267 -UFW C20 C20 C CR6 0 -2.785 -21.537 43.695 -UFW C21 C21 C CH3 0 -3.843 -21.231 44.725 -UFW C10 C10 C CH2 0 -5.284 -28.992 40.212 -UFW C11 C11 C CH2 0 -5.150 -28.383 41.616 -UFW C12 C12 C CH2 0 -3.949 -28.891 42.436 -UFW C13 C13 C CH2 0 -3.924 -28.547 43.924 -UFW C14 C14 C C 0 -3.576 -27.099 44.191 -UFW C16 C16 C CH2 0 -4.541 -24.774 44.148 -UFW C22 C22 C CR16 0 -1.513 -20.989 43.862 -UFW C17 C17 C CH1 0 -4.693 -24.352 42.680 -UFW C19 C19 C CR6 0 -3.004 -22.343 42.555 -UFW O01 O01 O O 0 -7.746 -31.280 36.161 -UFW C02 C02 C CR5 0 -7.276 -30.200 36.548 -UFW N03 N03 N NH1 0 -6.279 -30.044 37.439 -UFW C04 C04 C CH1 0 -5.900 -28.662 37.647 -UFW C05 C05 C CH1 0 -6.979 -27.904 36.830 -UFW C06 C06 C CH2 0 -7.880 -27.121 37.786 -UFW S07 S07 S S2 0 -7.738 -27.907 39.388 -UFW N08 N08 N NH1 0 -7.668 -28.977 36.147 -UFW C09 C09 C CH1 0 -5.953 -28.141 39.127 -UFW N15 N15 N NH1 0 -4.613 -26.224 44.286 -UFW N18 N18 N NH0 0 -4.312 -22.922 42.328 -UFW C23 C23 C CR6 0 -0.482 -21.199 42.964 -UFW C24 C24 C CH3 0 0.884 -20.590 43.189 -UFW C25 C25 C CR16 0 -0.734 -21.988 41.855 -UFW C26 C26 C CR6 0 -1.977 -22.575 41.614 -UFW C27 C27 C CH3 0 -2.171 -23.408 40.372 -UFW C28 C28 C CSP -2 -5.316 -22.229 41.740 -UFW N30 N30 N NH0 0 -6.249 -23.146 41.398 -UFW C31 C31 C CR6 0 -7.290 -22.929 40.430 -UFW C32 C32 C CR6 0 -8.530 -22.418 40.860 -UFW C33 C33 C CH3 0 -8.819 -22.089 42.303 -UFW C34 C34 C CR16 0 -9.516 -22.223 39.892 -UFW C35 C35 C CR6 0 -9.312 -22.507 38.552 -UFW C36 C36 C CH3 0 -10.407 -22.277 37.533 -UFW C37 C37 C CR16 0 -8.077 -23.004 38.168 -UFW C38 C38 C CR6 0 -7.041 -23.225 39.076 -UFW C39 C39 C CH3 0 -5.721 -23.769 38.592 -UFW C40 C40 C CH2 0 -6.132 -24.434 42.121 -UFW O41 O41 O O 0 -2.391 -26.742 44.250 -UFW H1 H1 H H 0 -3.443 -21.211 45.611 -UFW H2 H2 H H 0 -4.538 -21.905 44.707 -UFW H3 H3 H H 0 -4.238 -20.363 44.534 -UFW H4 H4 H H 0 -4.388 -29.234 39.893 -UFW H5 H5 H H 0 -5.792 -29.827 40.294 -UFW H6 H6 H H 0 -5.973 -28.572 42.118 -UFW H7 H7 H H 0 -5.077 -27.406 41.539 -UFW H8 H8 H H 0 -3.132 -28.534 42.024 -UFW H9 H9 H H 0 -3.907 -29.869 42.349 -UFW H10 H10 H H 0 -3.260 -29.117 44.368 -UFW H11 H11 H H 0 -4.800 -28.750 44.318 -UFW H12 H12 H H 0 -5.260 -24.358 44.688 -UFW H13 H13 H H 0 -3.670 -24.452 44.491 -UFW H14 H14 H H 0 -1.348 -20.450 44.623 -UFW H15 H15 H H 0 -4.165 -24.975 42.125 -UFW H16 H16 H H 0 -5.904 -30.722 37.818 -UFW H17 H17 H H 0 -5.005 -28.502 37.262 -UFW H18 H18 H H 0 -6.559 -27.298 36.175 -UFW H19 H19 H H 0 -8.819 -27.143 37.472 -UFW H20 H20 H H 0 -7.588 -26.176 37.838 -UFW H21 H21 H H 0 -8.281 -28.863 35.550 -UFW H22 H22 H H 0 -5.522 -27.238 39.146 -UFW H23 H23 H H 0 -5.421 -26.540 44.371 -UFW H24 H24 H H 0 0.796 -19.756 43.681 -UFW H25 H25 H H 0 1.311 -20.412 42.333 -UFW H26 H26 H H 0 1.435 -21.207 43.700 -UFW H27 H27 H H 0 -0.032 -22.137 41.238 -UFW H28 H28 H H 0 -2.520 -24.281 40.611 -UFW H29 H29 H H 0 -1.324 -23.525 39.909 -UFW H30 H30 H H 0 -2.798 -22.963 39.778 -UFW H32 H32 H H 0 -9.605 -21.518 42.365 -UFW H33 H33 H H 0 -8.060 -21.623 42.691 -UFW H34 H34 H H 0 -8.980 -22.910 42.798 -UFW H35 H35 H H 0 -10.358 -21.883 40.161 -UFW H36 H36 H H 0 -11.277 -22.397 37.952 -UFW H37 H37 H H 0 -10.316 -22.911 36.802 -UFW H38 H38 H H 0 -10.341 -21.372 37.184 -UFW H39 H39 H H 0 -7.931 -23.199 37.253 -UFW H40 H40 H H 0 -4.994 -23.270 38.998 -UFW H41 H41 H H 0 -5.660 -23.689 37.625 -UFW H42 H42 H H 0 -5.646 -24.706 38.841 -UFW H43 H43 H H 0 -6.229 -25.200 41.513 -UFW H31 H31 H H 0 -6.797 -24.505 42.841 +UFW AU1 AU1 AU AU 2.00 -5.313 -19.755 41.563 +UFW C20 C20 C CR6 0 -3.210 -22.389 43.079 +UFW C21 C21 C CH3 0 -3.833 -22.316 44.449 +UFW C10 C10 C CH2 0 -3.446 -29.864 39.873 +UFW C11 C11 C CH2 0 -4.397 -29.201 40.877 +UFW C12 C12 C CH2 0 -3.805 -29.002 42.281 +UFW C13 C13 C CH2 0 -4.774 -28.576 43.387 +UFW C14 C14 C C 0 -4.746 -27.091 43.678 +UFW C16 C16 C CH2 0 -5.990 -24.910 43.448 +UFW C22 C22 C CR16 0 -1.834 -22.185 42.980 +UFW C17 C17 C CH1 0 -6.222 -24.078 42.171 +UFW C19 C19 C CR6 0 -3.908 -22.716 41.897 +UFW O01 O01 O O 0 -1.539 -33.769 37.039 +UFW C02 C02 C CR5 0 -2.199 -32.724 36.938 +UFW N03 N03 N NH1 0 -2.072 -31.630 37.711 +UFW C04 C04 C CH1 0 -2.968 -30.552 37.347 +UFW C05 C05 C CH1 0 -3.782 -31.184 36.186 +UFW C06 C06 C CH2 0 -5.255 -31.273 36.586 +UFW S07 S07 S S2 0 -5.278 -31.354 38.371 +UFW N08 N08 N NH1 0 -3.161 -32.481 36.029 +UFW C09 C09 C CH1 0 -3.979 -30.082 38.453 +UFW N15 N15 N NH1 0 -5.775 -26.334 43.202 +UFW N18 N18 N NH0 0 -5.354 -22.847 41.883 +UFW C23 C23 C CR6 0 -1.156 -22.207 41.775 +UFW C24 C24 C CH3 0 0.339 -21.981 41.712 +UFW C25 C25 C CR16 0 -1.888 -22.451 40.629 +UFW C26 C26 C CR6 0 -3.272 -22.626 40.648 +UFW C27 C27 C CH3 0 -3.996 -22.928 39.359 +UFW C28 C28 C CSP -2 -6.111 -21.737 41.686 +UFW N30 N30 N NH0 0 -7.430 -22.054 41.708 +UFW C31 C31 C CR6 0 -8.479 -21.070 41.600 +UFW C32 C32 C CR6 0 -9.227 -20.693 42.734 +UFW C33 C33 C CH3 0 -9.094 -21.346 44.087 +UFW C34 C34 C CR16 0 -10.179 -19.685 42.575 +UFW C35 C35 C CR6 0 -10.372 -19.019 41.379 +UFW C36 C36 C CH3 0 -11.414 -17.929 41.253 +UFW C37 C37 C CR16 0 -9.578 -19.375 40.305 +UFW C38 C38 C CR6 0 -8.585 -20.351 40.397 +UFW C39 C39 C CH3 0 -7.791 -20.713 39.166 +UFW C40 C40 C CH2 0 -7.640 -23.498 41.988 +UFW O41 O41 O O 0 -3.820 -26.614 44.352 +UFW H1 H1 H H 0 -3.641 -23.134 44.937 +UFW H2 H2 H H 0 -4.795 -22.204 44.372 +UFW H3 H3 H H 0 -3.465 -21.559 44.937 +UFW H4 H4 H H 0 -2.634 -29.317 39.814 +UFW H5 H5 H H 0 -3.180 -30.737 40.233 +UFW H6 H6 H H 0 -5.210 -29.747 40.956 +UFW H7 H7 H H 0 -4.668 -28.323 40.528 +UFW H8 H8 H H 0 -3.089 -28.332 42.214 +UFW H9 H9 H H 0 -3.380 -29.844 42.557 +UFW H10 H10 H H 0 -4.539 -29.058 44.209 +UFW H11 H11 H H 0 -5.687 -28.842 43.143 +UFW H12 H12 H H 0 -6.767 -24.811 44.055 +UFW H13 H13 H H 0 -5.202 -24.552 43.917 +UFW H14 H14 H H 0 -1.343 -22.017 43.772 +UFW H15 H15 H H 0 -6.141 -24.694 41.400 +UFW H16 H16 H H 0 -1.492 -31.595 38.349 +UFW H17 H17 H H 0 -2.444 -29.784 37.017 +UFW H18 H18 H H 0 -3.678 -30.655 35.359 +UFW H19 H19 H H 0 -5.672 -32.081 36.195 +UFW H20 H20 H H 0 -5.749 -30.476 36.267 +UFW H21 H21 H H 0 -3.373 -33.054 35.420 +UFW H22 H22 H H 0 -4.379 -29.217 38.147 +UFW H23 H23 H H 0 -6.380 -26.720 42.702 +UFW H24 H24 H H 0 0.620 -21.426 42.459 +UFW H25 H25 H H 0 0.569 -21.534 40.879 +UFW H26 H26 H H 0 0.799 -22.836 41.755 +UFW H27 H27 H H 0 -1.436 -22.472 39.797 +UFW H28 H28 H H 0 -4.547 -23.721 39.471 +UFW H29 H29 H H 0 -3.358 -23.084 38.642 +UFW H30 H30 H H 0 -4.564 -22.175 39.123 +UFW H32 H32 H H 0 -9.460 -20.767 44.777 +UFW H33 H33 H H 0 -8.155 -21.509 44.281 +UFW H34 H34 H H 0 -9.574 -22.191 44.089 +UFW H35 H35 H H 0 -10.716 -19.445 43.317 +UFW H36 H36 H H 0 -12.162 -18.119 41.845 +UFW H37 H37 H H 0 -11.736 -17.885 40.336 +UFW H38 H38 H H 0 -11.021 -17.074 41.496 +UFW H39 H39 H H 0 -9.703 -18.926 39.481 +UFW H40 H40 H H 0 -6.876 -20.401 39.266 +UFW H41 H41 H H 0 -8.183 -20.297 38.379 +UFW H42 H42 H H 0 -7.792 -21.677 39.047 +UFW H43 H43 H H 0 -8.088 -23.937 41.230 +UFW H31 H31 H H 0 -8.189 -23.638 42.791 loop_ _chem_comp_acedrg.comp_id @@ -204,7 +203,7 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UFW AU1 C28 DOUB n 2.09 0.2 2.09 0.2 +UFW AU1 C28 SINGLE n 2.09 0.2 2.09 0.2 UFW C05 N08 SINGLE n 1.447 0.0100 1.447 0.0100 UFW C02 N08 SINGLE n 1.346 0.0100 1.346 0.0100 UFW C05 C06 SINGLE n 1.529 0.0100 1.529 0.0100 @@ -221,25 +220,25 @@ UFW C26 C27 SINGLE n 1.504 0.0100 1.504 0.0100 UFW C10 C11 SINGLE n 1.530 0.0100 1.530 0.0100 UFW C37 C38 DOUBLE y 1.394 0.0100 1.394 0.0100 UFW C35 C37 SINGLE y 1.386 0.0119 1.386 0.0119 -UFW C31 C38 SINGLE y 1.402 0.0111 1.402 0.0111 +UFW C31 C38 SINGLE y 1.398 0.0100 1.398 0.0100 UFW C25 C26 DOUBLE y 1.394 0.0100 1.394 0.0100 UFW C23 C25 SINGLE y 1.386 0.0119 1.386 0.0119 -UFW C19 C26 SINGLE y 1.402 0.0111 1.402 0.0111 +UFW C19 C26 SINGLE y 1.398 0.0100 1.398 0.0100 UFW C11 C12 SINGLE n 1.521 0.0200 1.521 0.0200 UFW C35 C36 SINGLE n 1.511 0.0100 1.511 0.0100 UFW C34 C35 DOUBLE y 1.386 0.0119 1.386 0.0119 -UFW N30 C31 SINGLE n 1.433 0.0100 1.433 0.0100 +UFW N30 C31 SINGLE n 1.431 0.0100 1.431 0.0100 UFW N30 C40 SINGLE n 1.481 0.0100 1.481 0.0100 -UFW C28 N30 SINGLE n 1.349 0.0119 1.349 0.0119 -UFW C31 C32 DOUBLE y 1.402 0.0111 1.402 0.0111 +UFW C28 N30 SINGLE n 1.362 0.0200 1.362 0.0200 +UFW C31 C32 DOUBLE y 1.398 0.0100 1.398 0.0100 UFW C23 C24 SINGLE n 1.511 0.0100 1.511 0.0100 -UFW C17 C40 SINGLE n 1.542 0.0121 1.542 0.0121 +UFW C17 C40 SINGLE n 1.533 0.0100 1.533 0.0100 UFW C22 C23 DOUBLE y 1.386 0.0119 1.386 0.0119 UFW C17 N18 SINGLE n 1.481 0.0200 1.481 0.0200 UFW C19 N18 SINGLE n 1.413 0.0200 1.413 0.0200 -UFW N18 C28 SINGLE n 1.351 0.0100 1.351 0.0100 -UFW C16 C17 SINGLE n 1.530 0.0100 1.530 0.0100 -UFW C20 C19 DOUBLE y 1.402 0.0111 1.402 0.0111 +UFW N18 C28 SINGLE n 1.362 0.0200 1.362 0.0200 +UFW C16 C17 SINGLE n 1.532 0.0100 1.532 0.0100 +UFW C20 C19 DOUBLE y 1.398 0.0100 1.398 0.0100 UFW C12 C13 SINGLE n 1.517 0.0200 1.517 0.0200 UFW C32 C34 SINGLE y 1.394 0.0100 1.394 0.0100 UFW C14 O41 DOUBLE n 1.234 0.0183 1.234 0.0183 @@ -263,7 +262,7 @@ UFW C13 H11 SINGLE n 1.092 0.0100 0.981 0.0172 UFW C16 H12 SINGLE n 1.092 0.0100 0.990 0.0109 UFW C16 H13 SINGLE n 1.092 0.0100 0.990 0.0109 UFW C22 H14 SINGLE n 1.085 0.0150 0.947 0.0147 -UFW C17 H15 SINGLE n 1.092 0.0100 0.989 0.0162 +UFW C17 H15 SINGLE n 1.092 0.0100 0.990 0.0112 UFW N03 H16 SINGLE n 1.013 0.0120 0.863 0.0172 UFW C04 H17 SINGLE n 1.092 0.0100 0.987 0.0184 UFW C05 H18 SINGLE n 1.092 0.0100 0.987 0.0184 @@ -290,8 +289,8 @@ UFW C37 H39 SINGLE n 1.085 0.0150 0.947 0.0147 UFW C39 H40 SINGLE n 1.092 0.0100 0.972 0.0144 UFW C39 H41 SINGLE n 1.092 0.0100 0.972 0.0144 UFW C39 H42 SINGLE n 1.092 0.0100 0.972 0.0144 -UFW C40 H43 SINGLE n 1.092 0.0100 0.982 0.0158 -UFW C40 H31 SINGLE n 1.092 0.0100 0.982 0.0158 +UFW C40 H43 SINGLE n 1.092 0.0100 0.984 0.0100 +UFW C40 H31 SINGLE n 1.092 0.0100 0.984 0.0100 loop_ _chem_comp_angle.comp_id @@ -300,167 +299,169 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UFW C19 C20 C22 117.633 1.50 -UFW C19 C20 C21 121.753 1.50 -UFW C22 C20 C21 120.614 1.50 -UFW C20 C21 H1 109.536 1.50 -UFW C20 C21 H2 109.536 1.50 -UFW C20 C21 H3 109.536 1.50 -UFW H1 C21 H2 109.334 1.91 -UFW H1 C21 H3 109.334 1.91 -UFW H2 C21 H3 109.334 1.91 -UFW C09 C10 C11 114.367 3.00 -UFW C09 C10 H4 108.636 1.50 -UFW C09 C10 H5 108.636 1.50 -UFW C11 C10 H4 108.645 1.50 -UFW C11 C10 H5 108.645 1.50 -UFW H4 C10 H5 107.591 1.50 -UFW C10 C11 C12 112.579 3.00 -UFW C10 C11 H6 109.093 1.50 -UFW C10 C11 H7 109.093 1.50 -UFW C12 C11 H6 108.661 1.50 -UFW C12 C11 H7 108.661 1.50 -UFW H6 C11 H7 107.572 1.94 -UFW C11 C12 C13 113.986 3.00 -UFW C11 C12 H8 108.606 1.80 -UFW C11 C12 H9 108.606 1.80 -UFW C13 C12 H8 108.843 1.50 -UFW C13 C12 H9 108.843 1.50 -UFW H8 C12 H9 107.566 1.82 -UFW C12 C13 C14 112.779 1.69 -UFW C12 C13 H10 108.951 1.50 -UFW C12 C13 H11 108.951 1.50 -UFW C14 C13 H10 108.933 1.50 -UFW C14 C13 H11 108.933 1.50 -UFW H10 C13 H11 107.827 1.56 -UFW O41 C14 C13 121.553 1.50 -UFW O41 C14 N15 122.417 1.50 -UFW C13 C14 N15 116.031 2.17 -UFW C17 C16 N15 111.439 3.00 -UFW C17 C16 H12 108.985 1.50 -UFW C17 C16 H13 108.985 1.50 -UFW N15 C16 H12 109.080 1.50 -UFW N15 C16 H13 109.080 1.50 -UFW H12 C16 H13 108.189 1.50 -UFW C23 C22 C20 122.123 1.50 -UFW C23 C22 H14 118.923 1.50 -UFW C20 C22 H14 118.954 1.50 -UFW C40 C17 N18 102.532 3.00 -UFW C40 C17 C16 113.530 3.00 -UFW C40 C17 H15 108.232 3.00 -UFW N18 C17 C16 110.546 3.00 -UFW N18 C17 H15 109.715 1.60 -UFW C16 C17 H15 109.167 1.65 -UFW C26 C19 N18 118.809 1.50 -UFW C26 C19 C20 122.381 1.50 -UFW N18 C19 C20 118.809 1.50 -UFW N08 C02 O01 125.896 1.55 -UFW N08 C02 N03 108.208 1.50 -UFW O01 C02 N03 125.896 1.55 -UFW C02 N03 C04 113.758 1.58 -UFW C02 N03 H16 121.984 3.00 -UFW C04 N03 H16 124.258 3.00 -UFW C05 C04 N03 102.833 1.50 -UFW C05 C04 C09 108.461 1.50 -UFW C05 C04 H17 110.728 1.50 -UFW N03 C04 C09 114.000 3.00 -UFW N03 C04 H17 110.185 1.50 -UFW C09 C04 H17 110.742 1.50 -UFW N08 C05 C06 114.000 3.00 -UFW N08 C05 C04 102.833 1.50 -UFW N08 C05 H18 110.185 1.50 -UFW C06 C05 C04 108.476 3.00 -UFW C06 C05 H18 110.608 1.50 -UFW C04 C05 H18 110.728 1.50 -UFW C05 C06 S07 106.405 3.00 -UFW C05 C06 H19 110.391 1.50 -UFW C05 C06 H20 110.391 1.50 -UFW S07 C06 H19 110.460 1.50 -UFW S07 C06 H20 110.460 1.50 -UFW H19 C06 H20 108.555 1.50 -UFW C06 S07 C09 89.912 3.00 -UFW C05 N08 C02 113.758 1.58 -UFW C05 N08 H21 124.258 3.00 -UFW C02 N08 H21 121.984 3.00 -UFW C04 C09 S07 104.439 3.00 -UFW C04 C09 C10 115.638 3.00 -UFW C04 C09 H22 108.008 1.50 -UFW S07 C09 C10 112.468 3.00 -UFW S07 C09 H22 107.905 1.50 -UFW C10 C09 H22 107.958 1.50 -UFW C14 N15 C16 123.208 3.00 -UFW C14 N15 H23 118.400 1.50 -UFW C16 N15 H23 118.391 3.00 -UFW C17 N18 C19 121.912 3.00 -UFW C17 N18 C28 114.130 1.50 -UFW C19 N18 C28 123.959 1.50 -UFW C25 C23 C24 120.947 1.50 -UFW C25 C23 C22 118.107 1.50 -UFW C24 C23 C22 120.947 1.50 -UFW C23 C24 H24 109.565 1.50 -UFW C23 C24 H25 109.565 1.50 -UFW C23 C24 H26 109.565 1.50 -UFW H24 C24 H25 109.334 1.91 -UFW H24 C24 H26 109.334 1.91 -UFW H25 C24 H26 109.334 1.91 -UFW C26 C25 C23 122.123 1.50 -UFW C26 C25 H27 118.954 1.50 -UFW C23 C25 H27 118.923 1.50 -UFW C27 C26 C25 120.614 1.50 -UFW C27 C26 C19 121.753 1.50 -UFW C25 C26 C19 117.633 1.50 -UFW C26 C27 H28 109.536 1.50 -UFW C26 C27 H29 109.536 1.50 -UFW C26 C27 H30 109.536 1.50 -UFW H28 C27 H29 109.334 1.91 -UFW H28 C27 H30 109.334 1.91 -UFW H29 C27 H30 109.334 1.91 -UFW N30 C28 N18 104.901 1.50 -UFW C31 N30 C40 120.295 3.00 -UFW C31 N30 C28 124.751 1.50 -UFW C40 N30 C28 114.954 1.50 -UFW C38 C31 N30 118.809 1.50 -UFW C38 C31 C32 122.381 1.50 -UFW N30 C31 C32 118.809 1.50 -UFW C31 C32 C34 117.633 1.50 -UFW C31 C32 C33 121.753 1.50 -UFW C34 C32 C33 120.614 1.50 -UFW C32 C33 H32 109.536 1.50 -UFW C32 C33 H33 109.536 1.50 -UFW C32 C33 H34 109.536 1.50 -UFW H32 C33 H33 109.334 1.91 -UFW H32 C33 H34 109.334 1.91 -UFW H33 C33 H34 109.334 1.91 -UFW C35 C34 C32 122.123 1.50 -UFW C35 C34 H35 118.923 1.50 -UFW C32 C34 H35 118.954 1.50 -UFW C37 C35 C36 120.947 1.50 -UFW C37 C35 C34 118.107 1.50 -UFW C36 C35 C34 120.947 1.50 -UFW C35 C36 H36 109.565 1.50 -UFW C35 C36 H37 109.565 1.50 -UFW C35 C36 H38 109.565 1.50 -UFW H36 C36 H37 109.334 1.91 -UFW H36 C36 H38 109.334 1.91 -UFW H37 C36 H38 109.334 1.91 -UFW C38 C37 C35 122.123 1.50 -UFW C38 C37 H39 118.954 1.50 -UFW C35 C37 H39 118.923 1.50 -UFW C39 C38 C37 120.614 1.50 -UFW C39 C38 C31 121.753 1.50 -UFW C37 C38 C31 117.633 1.50 -UFW C38 C39 H40 109.536 1.50 -UFW C38 C39 H41 109.536 1.50 -UFW C38 C39 H42 109.536 1.50 -UFW H40 C39 H41 109.334 1.91 -UFW H40 C39 H42 109.334 1.91 -UFW H41 C39 H42 109.334 1.91 -UFW N30 C40 C17 102.532 3.00 -UFW N30 C40 H43 111.397 1.50 -UFW N30 C40 H31 111.397 1.50 -UFW C17 C40 H43 110.698 1.50 -UFW C17 C40 H31 110.698 1.50 -UFW H43 C40 H31 109.038 1.50 +UFW AU1 C28 N30 120.0000 5.0 +UFW AU1 C28 N18 120.0000 5.0 +UFW C19 C20 C22 117.633 1.50 +UFW C19 C20 C21 121.753 1.50 +UFW C22 C20 C21 120.614 1.50 +UFW C20 C21 H1 109.536 1.50 +UFW C20 C21 H2 109.536 1.50 +UFW C20 C21 H3 109.536 1.50 +UFW H1 C21 H2 109.334 1.91 +UFW H1 C21 H3 109.334 1.91 +UFW H2 C21 H3 109.334 1.91 +UFW C09 C10 C11 114.367 3.00 +UFW C09 C10 H4 108.636 1.50 +UFW C09 C10 H5 108.636 1.50 +UFW C11 C10 H4 108.645 1.50 +UFW C11 C10 H5 108.645 1.50 +UFW H4 C10 H5 107.591 1.50 +UFW C10 C11 C12 112.579 3.00 +UFW C10 C11 H6 109.093 1.50 +UFW C10 C11 H7 109.093 1.50 +UFW C12 C11 H6 108.661 1.50 +UFW C12 C11 H7 108.661 1.50 +UFW H6 C11 H7 107.572 1.94 +UFW C11 C12 C13 113.986 3.00 +UFW C11 C12 H8 108.606 1.80 +UFW C11 C12 H9 108.606 1.80 +UFW C13 C12 H8 108.843 1.50 +UFW C13 C12 H9 108.843 1.50 +UFW H8 C12 H9 107.566 1.82 +UFW C12 C13 C14 112.779 1.69 +UFW C12 C13 H10 108.951 1.50 +UFW C12 C13 H11 108.951 1.50 +UFW C14 C13 H10 108.933 1.50 +UFW C14 C13 H11 108.933 1.50 +UFW H10 C13 H11 107.827 1.56 +UFW O41 C14 C13 121.553 1.50 +UFW O41 C14 N15 122.417 1.50 +UFW C13 C14 N15 116.031 2.17 +UFW C17 C16 N15 111.439 3.00 +UFW C17 C16 H12 108.985 1.50 +UFW C17 C16 H13 108.985 1.50 +UFW N15 C16 H12 109.080 1.50 +UFW N15 C16 H13 109.080 1.50 +UFW H12 C16 H13 108.189 1.50 +UFW C23 C22 C20 122.123 1.50 +UFW C23 C22 H14 118.923 1.50 +UFW C20 C22 H14 118.954 1.50 +UFW C40 C17 N18 102.532 3.00 +UFW C40 C17 C16 113.530 3.00 +UFW C40 C17 H15 108.232 3.00 +UFW N18 C17 C16 110.546 3.00 +UFW N18 C17 H15 109.715 1.60 +UFW C16 C17 H15 109.167 1.65 +UFW C26 C19 N18 118.809 1.50 +UFW C26 C19 C20 122.381 1.50 +UFW N18 C19 C20 118.809 1.50 +UFW N08 C02 O01 125.896 1.55 +UFW N08 C02 N03 108.208 1.50 +UFW O01 C02 N03 125.896 1.55 +UFW C02 N03 C04 113.758 1.58 +UFW C02 N03 H16 121.984 3.00 +UFW C04 N03 H16 124.258 3.00 +UFW C05 C04 N03 102.833 1.50 +UFW C05 C04 C09 108.461 1.50 +UFW C05 C04 H17 110.728 1.50 +UFW N03 C04 C09 114.000 3.00 +UFW N03 C04 H17 110.185 1.50 +UFW C09 C04 H17 110.742 1.50 +UFW N08 C05 C06 114.000 3.00 +UFW N08 C05 C04 102.833 1.50 +UFW N08 C05 H18 110.185 1.50 +UFW C06 C05 C04 108.476 3.00 +UFW C06 C05 H18 110.608 1.50 +UFW C04 C05 H18 110.728 1.50 +UFW C05 C06 S07 106.405 3.00 +UFW C05 C06 H19 110.391 1.50 +UFW C05 C06 H20 110.391 1.50 +UFW S07 C06 H19 110.460 1.50 +UFW S07 C06 H20 110.460 1.50 +UFW H19 C06 H20 108.555 1.50 +UFW C06 S07 C09 89.912 3.00 +UFW C05 N08 C02 113.758 1.58 +UFW C05 N08 H21 124.258 3.00 +UFW C02 N08 H21 121.984 3.00 +UFW C04 C09 S07 104.439 3.00 +UFW C04 C09 C10 115.638 3.00 +UFW C04 C09 H22 108.008 1.50 +UFW S07 C09 C10 112.468 3.00 +UFW S07 C09 H22 107.905 1.50 +UFW C10 C09 H22 107.958 1.50 +UFW C14 N15 C16 123.208 3.00 +UFW C14 N15 H23 118.400 1.50 +UFW C16 N15 H23 118.391 3.00 +UFW C17 N18 C19 122.420 3.00 +UFW C17 N18 C28 114.640 1.50 +UFW C19 N18 C28 122.939 2.93 +UFW C25 C23 C24 120.947 1.50 +UFW C25 C23 C22 118.107 1.50 +UFW C24 C23 C22 120.947 1.50 +UFW C23 C24 H24 109.565 1.50 +UFW C23 C24 H25 109.565 1.50 +UFW C23 C24 H26 109.565 1.50 +UFW H24 C24 H25 109.334 1.91 +UFW H24 C24 H26 109.334 1.91 +UFW H25 C24 H26 109.334 1.91 +UFW C26 C25 C23 122.123 1.50 +UFW C26 C25 H27 118.954 1.50 +UFW C23 C25 H27 118.923 1.50 +UFW C27 C26 C25 120.614 1.50 +UFW C27 C26 C19 121.753 1.50 +UFW C25 C26 C19 117.633 1.50 +UFW C26 C27 H28 109.536 1.50 +UFW C26 C27 H29 109.536 1.50 +UFW C26 C27 H30 109.536 1.50 +UFW H28 C27 H29 109.334 1.91 +UFW H28 C27 H30 109.334 1.91 +UFW H29 C27 H30 109.334 1.91 +UFW N30 C28 N18 120.000 3.00 +UFW C31 N30 C40 120.814 3.00 +UFW C31 N30 C28 123.742 2.93 +UFW C40 N30 C28 115.443 1.50 +UFW C38 C31 N30 118.809 1.50 +UFW C38 C31 C32 122.381 1.50 +UFW N30 C31 C32 118.809 1.50 +UFW C31 C32 C34 117.633 1.50 +UFW C31 C32 C33 121.753 1.50 +UFW C34 C32 C33 120.614 1.50 +UFW C32 C33 H32 109.536 1.50 +UFW C32 C33 H33 109.536 1.50 +UFW C32 C33 H34 109.536 1.50 +UFW H32 C33 H33 109.334 1.91 +UFW H32 C33 H34 109.334 1.91 +UFW H33 C33 H34 109.334 1.91 +UFW C35 C34 C32 122.123 1.50 +UFW C35 C34 H35 118.923 1.50 +UFW C32 C34 H35 118.954 1.50 +UFW C37 C35 C36 120.947 1.50 +UFW C37 C35 C34 118.107 1.50 +UFW C36 C35 C34 120.947 1.50 +UFW C35 C36 H36 109.565 1.50 +UFW C35 C36 H37 109.565 1.50 +UFW C35 C36 H38 109.565 1.50 +UFW H36 C36 H37 109.334 1.91 +UFW H36 C36 H38 109.334 1.91 +UFW H37 C36 H38 109.334 1.91 +UFW C38 C37 C35 122.123 1.50 +UFW C38 C37 H39 118.954 1.50 +UFW C35 C37 H39 118.923 1.50 +UFW C39 C38 C37 120.614 1.50 +UFW C39 C38 C31 121.753 1.50 +UFW C37 C38 C31 117.633 1.50 +UFW C38 C39 H40 109.536 1.50 +UFW C38 C39 H41 109.536 1.50 +UFW C38 C39 H42 109.536 1.50 +UFW H40 C39 H41 109.334 1.91 +UFW H40 C39 H42 109.334 1.91 +UFW H41 C39 H42 109.334 1.91 +UFW N30 C40 C17 102.532 3.00 +UFW N30 C40 H43 111.397 1.50 +UFW N30 C40 H31 111.397 1.50 +UFW C17 C40 H43 110.698 1.50 +UFW C17 C40 H31 110.698 1.50 +UFW H43 C40 H31 109.038 1.50 loop_ _chem_comp_tor.comp_id @@ -472,65 +473,48 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UFW sp2_sp3_61 C19 C20 C21 H1 150.000 20.0 6 -UFW const_sp2_sp2_5 C26 C19 C20 C22 0.000 0.0 1 -UFW const_sp2_sp2_8 N18 C19 C20 C21 0.000 0.0 1 -UFW const_61 C19 C20 C22 C23 0.000 0.0 1 -UFW const_64 C21 C20 C22 H14 0.000 0.0 1 -UFW sp2_sp2_57 C26 C19 N18 C17 180.000 5.0 2 -UFW sp2_sp2_60 C20 C19 N18 C28 180.000 5.0 2 -UFW const_sp2_sp2_9 C20 C19 C26 C25 0.000 0.0 1 -UFW const_12 N18 C19 C26 C27 0.000 0.0 1 -UFW sp2_sp2_45 N08 C02 N03 C04 0.000 5.0 1 -UFW sp2_sp2_48 O01 C02 N03 H16 0.000 5.0 1 -UFW sp2_sp2_1 N03 C02 N08 C05 0.000 5.0 1 -UFW sp2_sp2_4 O01 C02 N08 H21 0.000 5.0 1 -UFW sp2_sp3_7 C02 N03 C04 C05 0.000 20.0 6 -UFW sp3_sp3_1 N03 C04 C05 N08 60.000 10.0 3 -UFW sp3_sp3_35 C05 C04 C09 C10 -60.000 10.0 3 -UFW sp3_sp3_13 N08 C05 C06 S07 180.000 10.0 3 -UFW sp2_sp3_2 C02 N08 C05 C06 120.000 20.0 6 -UFW sp3_sp3_19 C05 C06 S07 C09 60.000 10.0 3 -UFW sp3_sp3_23 C10 C09 S07 C06 180.000 10.0 3 -UFW other_tor_3 N30 C28 N18 C17 0.000 20.0 1 -UFW sp2_sp3_37 C25 C23 C24 H24 150.000 20.0 6 -UFW const_17 C22 C23 C25 C26 0.000 0.0 1 -UFW const_20 C24 C23 C25 H27 0.000 0.0 1 -UFW const_13 C23 C25 C26 C19 0.000 0.0 1 -UFW const_16 H27 C25 C26 C27 0.000 0.0 1 -UFW sp2_sp3_25 C25 C26 C27 H28 150.000 20.0 6 -UFW other_tor_2 N18 C28 N30 C31 180.000 20.0 1 -UFW sp2_sp2_49 C38 C31 N30 C40 180.000 5.0 2 -UFW sp2_sp2_52 C32 C31 N30 C28 180.000 5.0 2 -UFW sp2_sp3_16 C31 N30 C40 C17 180.000 20.0 6 -UFW const_53 C38 C31 C32 C34 0.000 0.0 1 -UFW const_56 N30 C31 C32 C33 0.000 0.0 1 -UFW const_25 C32 C31 C38 C37 0.000 0.0 1 -UFW const_28 N30 C31 C38 C39 0.000 0.0 1 -UFW sp3_sp3_43 C04 C09 C10 C11 180.000 10.0 3 -UFW sp3_sp3_52 C09 C10 C11 C12 180.000 10.0 3 -UFW sp2_sp3_49 C31 C32 C33 H32 150.000 20.0 6 -UFW const_41 C31 C32 C34 C35 0.000 0.0 1 -UFW const_44 C33 C32 C34 H35 0.000 0.0 1 -UFW const_37 C32 C34 C35 C37 0.000 0.0 1 -UFW const_40 H35 C34 C35 C36 0.000 0.0 1 -UFW sp2_sp3_31 C37 C35 C36 H36 150.000 20.0 6 -UFW const_33 C34 C35 C37 C38 0.000 0.0 1 -UFW const_36 C36 C35 C37 H39 0.000 0.0 1 -UFW const_29 C35 C37 C38 C31 0.000 0.0 1 -UFW const_32 H39 C37 C38 C39 0.000 0.0 1 -UFW sp2_sp3_19 C37 C38 C39 H40 150.000 20.0 6 -UFW sp3_sp3_61 C10 C11 C12 C13 180.000 10.0 3 -UFW sp3_sp3_79 C11 C12 C13 C14 180.000 10.0 3 -UFW sp2_sp3_56 O41 C14 C13 C12 120.000 20.0 6 -UFW sp2_sp2_65 C13 C14 N15 C16 180.000 5.0 2 -UFW sp2_sp2_68 O41 C14 N15 H23 180.000 5.0 2 -UFW sp2_sp3_68 C14 N15 C16 C17 120.000 20.0 6 -UFW sp3_sp3_70 N15 C16 C17 C40 180.000 10.0 3 -UFW const_21 C20 C22 C23 C25 0.000 0.0 1 -UFW const_24 H14 C22 C23 C24 0.000 0.0 1 -UFW sp2_sp3_47 C19 N18 C17 C16 -60.000 20.0 6 -UFW sp3_sp3_28 C16 C17 C40 N30 -60.000 10.0 3 +UFW sp2_sp3_1 C19 C20 C21 H1 150.000 20.0 6 +UFW const_0 C26 C19 C20 C21 180.000 0.0 1 +UFW const_1 C21 C20 C22 C23 180.000 0.0 1 +UFW sp2_sp2_1 C26 C19 N18 C17 180.000 5.0 2 +UFW const_2 N18 C19 C26 C27 0.000 0.0 1 +UFW sp2_sp2_2 O01 C02 N03 C04 180.000 5.0 1 +UFW sp2_sp2_3 O01 C02 N08 C05 180.000 5.0 1 +UFW sp2_sp3_2 C02 N03 C04 C05 0.000 20.0 6 +UFW sp3_sp3_1 N03 C04 C05 N08 60.000 10.0 3 +UFW sp3_sp3_2 C05 C04 C09 C10 -60.000 10.0 3 +UFW sp3_sp3_3 N08 C05 C06 S07 180.000 10.0 3 +UFW sp2_sp3_3 C02 N08 C05 C06 120.000 20.0 6 +UFW sp3_sp3_4 C05 C06 S07 C09 60.000 10.0 3 +UFW sp3_sp3_5 C10 C09 S07 C06 180.000 10.0 3 +UFW sp2_sp2_4 N30 C28 N18 C17 0.000 5.0 1 +UFW sp2_sp3_4 C25 C23 C24 H24 150.000 20.0 6 +UFW const_3 C24 C23 C25 C26 180.000 0.0 1 +UFW const_4 C23 C25 C26 C27 180.000 0.0 1 +UFW sp2_sp3_5 C25 C26 C27 H28 150.000 20.0 6 +UFW sp2_sp2_5 N18 C28 N30 C31 180.000 5.0 1 +UFW sp2_sp2_6 C38 C31 N30 C40 180.000 5.0 2 +UFW sp2_sp3_6 C31 N30 C40 C17 180.000 20.0 6 +UFW const_5 C38 C31 C32 C33 180.000 0.0 1 +UFW const_6 N30 C31 C38 C39 0.000 0.0 1 +UFW sp3_sp3_6 C04 C09 C10 C11 180.000 10.0 3 +UFW sp3_sp3_7 C09 C10 C11 C12 180.000 10.0 3 +UFW sp2_sp3_7 C31 C32 C33 H32 150.000 20.0 6 +UFW const_7 C33 C32 C34 C35 180.000 0.0 1 +UFW const_8 C32 C34 C35 C36 180.000 0.0 1 +UFW sp2_sp3_8 C37 C35 C36 H36 150.000 20.0 6 +UFW const_9 C36 C35 C37 C38 180.000 0.0 1 +UFW const_10 C35 C37 C38 C39 180.000 0.0 1 +UFW sp2_sp3_9 C37 C38 C39 H40 150.000 20.0 6 +UFW sp3_sp3_8 C10 C11 C12 C13 180.000 10.0 3 +UFW sp3_sp3_9 C11 C12 C13 C14 180.000 10.0 3 +UFW sp2_sp3_10 O41 C14 C13 C12 120.000 20.0 6 +UFW sp2_sp2_7 O41 C14 N15 C16 0.000 5.0 2 +UFW sp2_sp3_11 C14 N15 C16 C17 120.000 20.0 6 +UFW sp3_sp3_10 N15 C16 C17 C40 180.000 10.0 3 +UFW const_11 C20 C22 C23 C24 180.000 0.0 1 +UFW sp2_sp3_12 C19 N18 C17 C16 -60.000 20.0 6 +UFW sp3_sp3_11 C16 C17 C40 N30 -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -550,58 +534,62 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -UFW plan-1 C19 0.020 -UFW plan-1 C20 0.020 -UFW plan-1 C21 0.020 -UFW plan-1 C22 0.020 -UFW plan-1 C23 0.020 -UFW plan-1 C24 0.020 -UFW plan-1 C25 0.020 -UFW plan-1 C26 0.020 -UFW plan-1 C27 0.020 -UFW plan-1 H14 0.020 -UFW plan-1 H27 0.020 -UFW plan-1 N18 0.020 -UFW plan-2 C31 0.020 -UFW plan-2 C32 0.020 -UFW plan-2 C33 0.020 -UFW plan-2 C34 0.020 -UFW plan-2 C35 0.020 -UFW plan-2 C36 0.020 -UFW plan-2 C37 0.020 -UFW plan-2 C38 0.020 -UFW plan-2 C39 0.020 -UFW plan-2 H35 0.020 -UFW plan-2 H39 0.020 -UFW plan-2 N30 0.020 -UFW plan-3 C13 0.020 -UFW plan-3 C14 0.020 -UFW plan-3 N15 0.020 -UFW plan-3 O41 0.020 -UFW plan-4 C02 0.020 -UFW plan-4 N03 0.020 -UFW plan-4 N08 0.020 -UFW plan-4 O01 0.020 -UFW plan-5 C02 0.020 -UFW plan-5 C04 0.020 -UFW plan-5 H16 0.020 -UFW plan-5 N03 0.020 -UFW plan-6 C02 0.020 -UFW plan-6 C05 0.020 -UFW plan-6 H21 0.020 -UFW plan-6 N08 0.020 -UFW plan-7 C14 0.020 -UFW plan-7 C16 0.020 -UFW plan-7 H23 0.020 -UFW plan-7 N15 0.020 -UFW plan-8 C17 0.020 -UFW plan-8 C19 0.020 -UFW plan-8 C28 0.020 -UFW plan-8 N18 0.020 -UFW plan-9 C28 0.020 -UFW plan-9 C31 0.020 -UFW plan-9 C40 0.020 -UFW plan-9 N30 0.020 +UFW plan-10 AU1 0.060 +UFW plan-10 C28 0.060 +UFW plan-10 N30 0.060 +UFW plan-10 N18 0.060 +UFW plan-1 C19 0.020 +UFW plan-1 C20 0.020 +UFW plan-1 C21 0.020 +UFW plan-1 C22 0.020 +UFW plan-1 C23 0.020 +UFW plan-1 C24 0.020 +UFW plan-1 C25 0.020 +UFW plan-1 C26 0.020 +UFW plan-1 C27 0.020 +UFW plan-1 H14 0.020 +UFW plan-1 H27 0.020 +UFW plan-1 N18 0.020 +UFW plan-2 C31 0.020 +UFW plan-2 C32 0.020 +UFW plan-2 C33 0.020 +UFW plan-2 C34 0.020 +UFW plan-2 C35 0.020 +UFW plan-2 C36 0.020 +UFW plan-2 C37 0.020 +UFW plan-2 C38 0.020 +UFW plan-2 C39 0.020 +UFW plan-2 H35 0.020 +UFW plan-2 H39 0.020 +UFW plan-2 N30 0.020 +UFW plan-3 C13 0.020 +UFW plan-3 C14 0.020 +UFW plan-3 N15 0.020 +UFW plan-3 O41 0.020 +UFW plan-4 C02 0.020 +UFW plan-4 N03 0.020 +UFW plan-4 N08 0.020 +UFW plan-4 O01 0.020 +UFW plan-5 C02 0.020 +UFW plan-5 C04 0.020 +UFW plan-5 H16 0.020 +UFW plan-5 N03 0.020 +UFW plan-6 C02 0.020 +UFW plan-6 C05 0.020 +UFW plan-6 H21 0.020 +UFW plan-6 N08 0.020 +UFW plan-7 C14 0.020 +UFW plan-7 C16 0.020 +UFW plan-7 H23 0.020 +UFW plan-7 N15 0.020 +UFW plan-8 C17 0.020 +UFW plan-8 C19 0.020 +UFW plan-8 C28 0.020 +UFW plan-8 N18 0.020 +UFW plan-9 C28 0.020 +UFW plan-9 C31 0.020 +UFW plan-9 C40 0.020 +UFW plan-9 N30 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -641,14 +629,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -UFW acedrg 290 "dictionary generator" -UFW acedrg_database 12 "data source" -UFW rdkit 2019.09.1 "Chemoinformatics tool" -UFW servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UFW servalcat 0.4.62 'optimization tool' +UFW acedrg 311 'dictionary generator' +UFW 'acedrg_database' 12 'data source' +UFW rdkit 2019.09.1 'Chemoinformatics tool' +UFW servalcat 0.4.93 'optimization tool' +UFW metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UJI.cif b/u/UJI.cif index ef43bbcbfe..c8e955d4b5 100644 --- a/u/UJI.cif +++ b/u/UJI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level UJI UJI tetrakis(oxidanyl)antimony NON-POLYMER 8 4 . data_comp_UJI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,15 +20,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UJI SB02 SB02 SB SB 4.00 79.320 -13.159 12.123 -UJI O01 O01 O O -1 80.849 -14.507 12.625 -UJI O03 O03 O O -1 78.656 -11.752 13.534 -UJI O04 O04 O O -1 78.454 -13.217 10.211 -UJI O05 O05 O O -1 80.754 -11.789 11.433 -UJI H1 H1 H H 0 80.500 -15.250 12.902 -UJI H2 H2 H H 0 77.790 -11.740 13.545 -UJI H3 H3 H H 0 77.591 -13.214 10.284 -UJI H4 H4 H H 0 80.355 -11.103 11.086 +UJI SB02 SB02 SB SB 4.00 79.634 -13.436 11.823 +UJI O01 O01 O O -1 80.856 -14.194 13.256 +UJI O03 O03 O O -1 78.438 -12.647 13.261 +UJI O04 O04 O O -1 78.411 -12.679 10.391 +UJI O05 O05 O O -1 80.728 -11.727 11.794 +UJI H1 H1 H H 0 80.378 -14.532 13.894 +UJI H2 H2 H H 0 77.609 -12.766 13.044 +UJI H3 H3 H H 0 77.586 -12.801 10.621 +UJI H4 H4 H H 0 80.196 -11.044 11.782 loop_ _chem_comp_acedrg.comp_id @@ -54,10 +53,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UJI O01 SB02 SING n 2.1 0.05 2.1 0.05 -UJI SB02 O03 SING n 2.1 0.05 2.1 0.05 -UJI SB02 O04 SING n 2.1 0.05 2.1 0.05 -UJI SB02 O05 SING n 2.1 0.05 2.1 0.05 +UJI O01 SB02 SINGLE n 2.03 0.11 2.03 0.11 +UJI SB02 O03 SINGLE n 2.03 0.11 2.03 0.11 +UJI SB02 O04 SINGLE n 2.03 0.11 2.03 0.11 +UJI SB02 O05 SINGLE n 2.03 0.11 2.03 0.11 UJI O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 UJI O03 H2 SINGLE n 0.972 0.0180 0.866 0.0200 UJI O04 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -70,30 +69,24 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -UJI SB02 O01 H1 109.47 5.0 -UJI SB02 O03 H2 109.47 5.0 -UJI SB02 O04 H3 109.47 5.0 -UJI SB02 O05 H4 109.47 5.0 -UJI O03 SB02 O04 119.999 5.0 -UJI O03 SB02 O05 90.0 5.0 -UJI O03 SB02 O01 120.001 5.0 -UJI O04 SB02 O05 90.0 5.0 -UJI O04 SB02 O01 120.001 5.0 -UJI O05 SB02 O01 90.0 5.0 +UJI SB02 O01 H1 109.47 5.0 +UJI SB02 O03 H2 109.47 5.0 +UJI SB02 O04 H3 109.47 5.0 +UJI SB02 O05 H4 109.47 5.0 +UJI O03 SB02 O04 90.0 5.0 +UJI O03 SB02 O05 90.0 5.0 +UJI O03 SB02 O01 90.0 5.0 +UJI O04 SB02 O05 90.0 5.0 +UJI O04 SB02 O01 180.0 5.0 +UJI O05 SB02 O01 90.0 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -UJI acedrg 290 "dictionary generator" -UJI acedrg_database 12 "data source" -UJI rdkit 2019.09.1 "Chemoinformatics tool" -UJI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UJI servalcat 0.4.62 'optimization tool' +UJI acedrg 311 'dictionary generator' +UJI 'acedrg_database' 12 'data source' +UJI rdkit 2019.09.1 'Chemoinformatics tool' +UJI servalcat 0.4.93 'optimization tool' +UJI metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/USN.cif b/u/USN.cif index 5d0304152c..97fdfd52fc 100644 --- a/u/USN.cif +++ b/u/USN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level USN USN "Dimethylated-F430 cofactor" NON-POLYMER 113 63 . data_comp_USN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,120 +20,120 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -USN NI NI NI NI 1.00 -3.156 -2.053 59.677 -USN NB NB N NRD5 0 -1.041 -2.019 59.867 -USN ND ND N NRD5 0 -5.252 -2.106 59.700 -USN C1 C1 C CH3 0 -9.166 1.841 59.986 -USN C1A C1A C CR5 0 -4.012 -4.142 57.641 -USN C1B C1B C CT 0 0.024 -2.780 59.176 -USN C1C C1C C CR5 0 -2.308 0.236 61.422 -USN C1D C1D C CR56 0 -6.114 -1.249 60.102 -USN C2 C2 C CH3 0 -7.670 -2.400 61.648 -USN C2A C2A C CT 0 -3.708 -5.389 56.773 -USN C2B C2B C CT 0 1.279 -2.668 60.130 -USN C2C C2C C CH1 0 -2.720 1.541 62.080 -USN C2D C2D C CT 0 -7.550 -1.786 60.226 -USN C3A C3A C CH1 0 -2.262 -5.750 57.408 -USN C3B C3B C CH1 0 0.584 -2.333 61.503 -USN C3C C3C C CH1 0 -4.263 1.354 62.126 -USN C3D C3D C CH1 0 -7.451 -2.800 59.017 -USN C4A C4A C CH1 0 -1.816 -4.340 57.892 -USN C4B C4B C CR5 0 -0.591 -1.515 60.979 -USN C4C C4C C CR5 0 -4.467 0.358 61.006 -USN C4D C4D C CH1 0 -5.953 -3.160 58.935 -USN C5A C5A C CH2 0 -3.653 -4.997 55.252 -USN C5C C5C C CH2 0 -2.182 2.754 61.305 -USN C5D C5D C CH2 0 -8.618 -0.650 60.035 -USN C6A C6A C C 0 -3.031 -5.953 54.241 -USN C6B C6B C CR5 0 1.621 -1.447 58.070 -USN C6C C6C C C 0 -2.237 4.056 62.084 -USN C6D C6D C CH1 0 -8.195 0.758 60.469 -USN C7D C7D C CR6 0 -6.734 1.017 60.078 -USN C8B C8B C CH2 0 2.055 -1.487 59.504 -USN C8C C8C C CH2 0 -4.871 0.888 63.468 -USN C9A C9A C CH3 0 -4.862 -6.400 57.001 -USN C9B C9B C CH3 0 2.236 -3.890 60.184 -USN C9C C9C C CH2 0 -5.299 2.005 64.421 -USN C9D C9D C CH2 0 -8.385 -4.025 58.911 -USN CAA CAA C CH2 0 -2.095 -6.949 58.362 -USN CAB CAB C CH2 0 0.041 -3.388 62.521 -USN CAC CAC C C 0 -5.717 1.508 65.793 -USN CAD CAD C C 0 -9.853 -3.688 58.722 -USN CBA CBA C CH2 0 -1.803 -8.304 57.708 -USN CBB CBB C CH2 0 -0.033 -2.950 63.987 -USN CCA CCA C C 0 -1.958 -9.481 58.655 -USN CCB CCB C C 0 -0.662 -3.984 64.904 -USN CHA CHA C CH2 0 -5.231 -3.256 57.589 -USN CHB CHB C CH2 0 -0.610 -4.157 58.864 -USN CHC CHC C C1 0 -1.094 -0.395 61.630 -USN CHD CHD C CR6 0 -5.774 0.048 60.391 -USN N5B N5B N NH1 0 0.458 -2.091 57.951 -USN N8A N8A N NH2 0 -2.284 -5.449 53.259 -USN NA NA N NRD5 0 -3.080 -3.872 58.476 -USN NC NC N NRD5 -1 -3.291 -0.224 60.614 -USN O7A O7A O O 0 -3.222 -7.172 54.325 -USN O7B O7B O O 0 2.208 -0.885 57.139 -USN O7C O7C O OC -1 -1.223 4.366 62.744 -USN O8C O8C O O 0 -3.292 4.720 62.006 -USN O8D O8D O O 0 -6.406 2.047 59.500 -USN OBC OBC O OC -1 -6.916 1.206 65.969 -USN OBD OBD O OC -1 -10.552 -3.588 59.752 -USN OCC OCC O O 0 -4.840 1.426 66.679 -USN OCD OCD O O 0 -10.252 -3.536 57.548 -USN ODA ODA O OC -1 -3.003 -10.160 58.582 -USN ODB ODB O OC -1 -1.898 -3.943 65.074 -USN OEA OEA O O 0 -1.032 -9.714 59.462 -USN OEB OEB O O 0 0.089 -4.824 65.443 -USN H1 H1 H H 0 -8.876 2.708 60.316 -USN H2 H2 H H 0 -10.060 1.654 60.321 -USN H3 H3 H H 0 -9.181 1.857 59.013 -USN H5 H5 H H 0 -7.599 -1.697 62.318 -USN H4 H4 H H 0 -6.962 -3.049 61.793 -USN H6 H6 H H 0 -8.531 -2.842 61.742 -USN H11 H11 H H 0 -2.345 1.593 62.996 -USN H31 H31 H H 0 -1.650 -5.931 56.650 -USN H35 H35 H H 0 1.199 -1.736 62.002 -USN H47 H47 H H 0 -4.710 2.198 61.847 -USN H48 H48 H H 0 -7.652 -2.282 58.197 -USN H49 H49 H H 0 -1.584 -3.788 57.105 -USN H50 H50 H H 0 -5.830 -4.015 59.419 -USN H7 H7 H H 0 -4.559 -4.811 54.955 -USN H8 H8 H H 0 -3.173 -4.156 55.189 -USN H9 H9 H H 0 -2.697 2.859 60.476 -USN H10 H10 H H 0 -1.250 2.578 61.054 -USN H12 H12 H H 0 -9.428 -0.890 60.533 -USN H51 H51 H H 0 -8.871 -0.611 59.089 -USN H13 H13 H H 0 -8.231 0.779 61.448 -USN H14 H14 H H 0 1.838 -0.640 59.948 -USN H15 H15 H H 0 3.025 -1.624 59.564 -USN H16 H16 H H 0 -4.215 0.316 63.933 -USN H17 H17 H H 0 -5.659 0.329 63.276 -USN H18 H18 H H 0 -5.020 -6.510 57.958 -USN H19 H19 H H 0 -4.621 -7.262 56.614 -USN H20 H20 H H 0 -5.682 -6.076 56.578 -USN H21 H21 H H 0 2.973 -3.709 60.789 -USN H22 H22 H H 0 2.586 -4.082 59.298 -USN H23 H23 H H 0 1.769 -4.679 60.497 -USN H24 H24 H H 0 -6.051 2.494 64.022 -USN H25 H25 H H 0 -4.558 2.640 64.531 -USN H26 H26 H H 0 -8.099 -4.571 58.154 -USN H27 H27 H H 0 -8.290 -4.568 59.715 -USN H28 H28 H H 0 -2.905 -7.033 58.909 -USN H29 H29 H H 0 -1.359 -6.763 58.982 -USN H30 H30 H H 0 0.604 -4.192 62.478 -USN H52 H52 H H 0 -0.866 -3.661 62.234 -USN H32 H32 H H 0 -0.885 -8.298 57.363 -USN H33 H33 H H 0 -2.407 -8.434 56.945 -USN H34 H34 H H 0 -0.553 -2.120 64.048 -USN H53 H53 H H 0 0.874 -2.756 64.307 -USN H36 H36 H H 0 -5.856 -3.596 56.915 -USN H54 H54 H H 0 -4.964 -2.356 57.304 -USN H37 H37 H H 0 0.110 -4.727 58.524 -USN H55 H55 H H 0 -0.868 -4.541 59.729 -USN H38 H38 H H 0 -0.553 -0.036 62.319 -USN H39 H39 H H 0 0.016 -2.102 57.211 -USN H40 H40 H H 0 -1.913 -5.991 52.662 -USN H41 H41 H H 0 -2.149 -4.572 53.191 +USN NI NI NI NI 1.00 -3.130 -1.994 59.511 +USN NB NB N NRD5 1 -1.089 -2.016 59.803 +USN ND ND N NRD5 1 -5.183 -1.899 59.387 +USN C1 C1 C CH3 0 -9.152 1.960 59.806 +USN C1A C1A C CR5 0 -3.947 -3.986 57.433 +USN C1B C1B C CT 0 -0.058 -2.749 59.028 +USN C1C C1C C CR5 0 -2.296 0.051 61.561 +USN C1D C1D C CR56 0 -6.068 -1.099 59.871 +USN C2 C2 C CH3 0 -7.766 -2.332 61.214 +USN C2A C2A C CT 0 -3.759 -5.382 56.778 +USN C2B C2B C CT 0 1.303 -2.545 59.804 +USN C2C C2C C CH1 0 -2.669 1.337 62.278 +USN C2D C2D C CT 0 -7.516 -1.644 59.842 +USN C3A C3A C CH1 0 -2.471 -5.819 57.655 +USN C3B C3B C CH1 0 0.770 -2.233 61.251 +USN C3C C3C C CH1 0 -4.208 1.181 62.317 +USN C3D C3D C CH1 0 -7.378 -2.614 58.610 +USN C4A C4A C CH1 0 -1.833 -4.417 57.865 +USN C4B C4B C CR5 0 -0.527 -1.524 60.873 +USN C4C C4C C CR5 0 -4.441 0.307 61.101 +USN C4D C4D C CH1 0 -5.882 -2.965 58.633 +USN C5A C5A C CH2 0 -3.506 -5.199 55.236 +USN C5C C5C C CH2 0 -2.116 2.588 61.572 +USN C5D C5D C CH2 0 -8.554 -0.499 59.608 +USN C6A C6A C C 0 -2.851 -6.320 54.440 +USN C6B C6B C CR5 0 1.318 -1.371 57.699 +USN C6C C6C C C 0 -2.182 3.850 62.415 +USN C6D C6D C CH1 0 -8.298 0.811 60.356 +USN C7D C7D C CR6 0 -6.800 1.147 60.431 +USN C8B C8B C CH2 0 1.910 -1.326 59.074 +USN C8C C8C C CH2 0 -4.821 0.582 63.604 +USN C9A C9A C CH3 0 -5.026 -6.256 56.973 +USN C9B C9B C CH3 0 2.339 -3.700 59.742 +USN C9C C9C C CH2 0 -5.180 1.589 64.699 +USN C9D C9D C CH2 0 -8.313 -3.826 58.392 +USN CAA CAA C CH2 0 -2.590 -6.777 58.858 +USN CAB CAB C CH2 0 0.450 -3.294 62.358 +USN CAC CAC C C 0 -5.447 0.954 66.052 +USN CAD CAD C C 0 -9.753 -3.462 58.075 +USN CBA CBA C CH2 0 -2.215 -8.235 58.588 +USN CBB CBB C CH2 0 0.717 -2.879 63.810 +USN CCA CCA C C 0 -2.393 -9.137 59.796 +USN CCB CCB C C 0 -0.071 -3.668 64.840 +USN CHA CHA C CH2 0 -5.140 -3.092 57.309 +USN CHB CHB C CH2 0 -0.659 -4.163 58.847 +USN CHC CHC C C1 0 -1.048 -0.515 61.653 +USN CHD CHD C CR6 0 -5.775 0.137 60.441 +USN N5B N5B N NH1 0 0.182 -2.070 57.742 +USN N8A N8A N NH2 0 -1.914 -6.011 53.544 +USN NA NA N NRD5 1 -2.995 -3.564 58.179 +USN NC NC N NRD5 -1 -3.322 -0.429 60.807 +USN O7A O7A O O 0 -3.193 -7.496 54.616 +USN O7B O7B O O 0 1.762 -0.818 56.687 +USN O7C O7C O OC -1 -1.187 4.110 63.125 +USN O8C O8C O O 0 -3.224 4.532 62.335 +USN O8D O8D O O 0 -6.480 2.325 60.547 +USN OBC OBC O OC -1 -6.617 0.611 66.319 +USN OBD OBD O OC -1 -10.544 -3.377 59.038 +USN OCC OCC O O 0 -4.482 0.808 66.831 +USN OCD OCD O O 0 -10.038 -3.276 56.873 +USN ODA ODA O OC -1 -3.458 -9.783 59.894 +USN ODB ODB O OC -1 -1.206 -3.251 65.155 +USN OEA OEA O O 0 -1.468 -9.188 60.634 +USN OEB OEB O O 0 0.454 -4.693 65.324 +USN H1 H1 H H 0 -9.042 2.748 60.365 +USN H2 H2 H H 0 -10.090 1.703 59.804 +USN H3 H3 H H 0 -8.871 2.170 58.898 +USN H5 H5 H H 0 -7.699 -1.680 61.933 +USN H4 H4 H H 0 -7.106 -3.030 61.365 +USN H6 H6 H H 0 -8.654 -2.728 61.227 +USN H11 H11 H H 0 -2.295 1.336 63.196 +USN H31 H31 H H 0 -1.840 -6.259 57.030 +USN H35 H35 H H 0 1.393 -1.575 61.652 +USN H47 H47 H H 0 -4.613 2.074 62.158 +USN H48 H48 H H 0 -7.520 -2.065 57.797 +USN H49 H49 H H 0 -1.438 -4.133 57.005 +USN H50 H50 H H 0 -5.781 -3.812 59.139 +USN H7 H7 H H 0 -4.356 -5.001 54.810 +USN H8 H8 H H 0 -2.960 -4.405 55.122 +USN H9 H9 H H 0 -2.618 2.736 60.742 +USN H10 H10 H H 0 -1.181 2.424 61.327 +USN H12 H12 H H 0 -9.444 -0.825 59.859 +USN H51 H51 H H 0 -8.586 -0.296 58.649 +USN H13 H13 H H 0 -8.601 0.677 61.279 +USN H14 H14 H H 0 1.673 -0.486 59.519 +USN H15 H15 H H 0 2.889 -1.386 59.029 +USN H16 H16 H H 0 -4.189 -0.076 63.980 +USN H17 H17 H H 0 -5.639 0.090 63.359 +USN H18 H18 H H 0 -5.331 -6.193 57.897 +USN H19 H19 H H 0 -4.816 -7.186 56.765 +USN H20 H20 H H 0 -5.743 -5.949 56.383 +USN H21 H21 H H 0 3.133 -3.463 60.250 +USN H22 H22 H H 0 2.590 -3.878 58.820 +USN H23 H23 H H 0 1.969 -4.514 60.113 +USN H24 H24 H H 0 -5.980 2.086 64.423 +USN H25 H25 H H 0 -4.448 2.237 64.798 +USN H26 H26 H H 0 -7.965 -4.359 57.651 +USN H27 H27 H H 0 -8.299 -4.388 59.187 +USN H28 H28 H H 0 -3.508 -6.751 59.200 +USN H29 H29 H H 0 -2.017 -6.457 59.584 +USN H30 H30 H H 0 0.969 -4.108 62.179 +USN H52 H52 H H 0 -0.504 -3.547 62.280 +USN H32 H32 H H 0 -1.276 -8.277 58.303 +USN H33 H33 H H 0 -2.765 -8.581 57.853 +USN H34 H34 H H 0 0.503 -1.927 63.919 +USN H53 H53 H H 0 1.674 -2.989 63.999 +USN H36 H36 H H 0 -5.748 -3.440 56.623 +USN H54 H54 H H 0 -4.850 -2.202 57.013 +USN H37 H37 H H 0 0.069 -4.758 58.577 +USN H55 H55 H H 0 -0.934 -4.463 59.738 +USN H38 H38 H H 0 -0.482 -0.171 62.331 +USN H39 H39 H H 0 -0.370 -2.080 57.080 +USN H40 H40 H H 0 -1.517 -6.655 53.078 +USN H41 H41 H H 0 -1.682 -5.165 53.398 loop_ _chem_comp_acedrg.comp_id @@ -264,10 +263,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -USN NA NI SING n 2.08 0.09 2.08 0.09 -USN NI ND SING n 2.08 0.09 2.08 0.09 -USN NI NB SING n 2.08 0.09 2.08 0.09 -USN NI NC SING n 2.08 0.09 2.08 0.09 +USN NA NI SINGLE n 2.03 0.02 2.03 0.02 +USN NI ND SINGLE n 2.03 0.02 2.03 0.02 +USN NI NB SINGLE n 2.03 0.02 2.03 0.02 +USN NI NC SINGLE n 2.03 0.02 2.03 0.02 USN C6A N8A SINGLE n 1.329 0.0100 1.329 0.0100 USN C5A C6A SINGLE n 1.516 0.0100 1.516 0.0100 USN C6A O7A DOUBLE n 1.236 0.0100 1.236 0.0100 @@ -395,241 +394,249 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -USN C1B NB C4B 107.888 3.00 -USN C4D ND C1D 107.645 1.50 -USN C6D C1 H1 109.478 1.50 -USN C6D C1 H2 109.478 1.50 -USN C6D C1 H3 109.478 1.50 -USN H1 C1 H2 109.302 2.22 -USN H1 C1 H3 109.302 2.22 -USN H2 C1 H3 109.302 2.22 -USN C2A C1A CHA 122.633 3.00 -USN C2A C1A NA 114.010 2.95 -USN CHA C1A NA 123.357 3.00 -USN N5B C1B CHB 111.721 1.50 -USN N5B C1B NB 112.189 3.00 -USN N5B C1B C2B 103.112 1.50 -USN CHB C1B NB 109.318 2.92 -USN CHB C1B C2B 115.105 3.00 -USN NB C1B C2B 104.598 1.76 -USN NC C1C CHC 123.425 3.00 -USN NC C1C C2C 113.183 1.78 -USN CHC C1C C2C 123.392 3.00 -USN ND C1D C2D 114.326 2.49 -USN ND C1D CHD 124.079 3.00 -USN C2D C1D CHD 121.595 3.00 -USN C2D C2 H5 109.547 1.79 -USN C2D C2 H4 109.547 1.79 -USN C2D C2 H6 109.547 1.79 -USN H5 C2 H4 109.325 1.85 -USN H5 C2 H6 109.325 1.85 -USN H4 C2 H6 109.325 1.85 -USN C5A C2A C9A 110.778 1.50 -USN C5A C2A C1A 111.549 3.00 -USN C5A C2A C3A 111.777 3.00 -USN C9A C2A C1A 111.549 3.00 -USN C9A C2A C3A 112.967 3.00 -USN C1A C2A C3A 103.889 3.00 -USN C1B C2B C8B 104.797 3.00 -USN C1B C2B C9B 115.424 1.50 -USN C1B C2B C3B 104.207 3.00 -USN C8B C2B C9B 110.913 1.50 -USN C8B C2B C3B 116.206 3.00 -USN C9B C2B C3B 113.988 1.50 -USN C1C C2C C5C 111.549 3.00 -USN C1C C2C C3C 101.953 1.50 -USN C1C C2C H11 111.033 3.00 -USN C5C C2C C3C 113.530 3.00 -USN C5C C2C H11 108.346 3.00 -USN C3C C2C H11 109.667 3.00 -USN C3D C2D C5D 114.473 1.88 -USN C3D C2D C1D 102.121 3.00 -USN C3D C2D C2 111.553 2.86 -USN C5D C2D C1D 109.251 3.00 -USN C5D C2D C2 110.926 1.50 -USN C1D C2D C2 111.194 3.00 -USN C2A C3A C4A 104.595 3.00 -USN C2A C3A CAA 113.530 3.00 -USN C2A C3A H31 107.215 1.50 -USN C4A C3A CAA 115.458 3.00 -USN C4A C3A H31 107.700 2.40 -USN CAA C3A H31 107.860 2.04 -USN C2B C3B C4B 103.456 3.00 -USN C2B C3B CAB 114.165 3.00 -USN C2B C3B H35 108.031 2.18 -USN C4B C3B CAB 111.549 3.00 -USN C4B C3B H35 110.301 3.00 -USN CAB C3B H35 107.866 2.18 -USN C4C C3C C2C 101.706 1.50 -USN C4C C3C C8C 113.181 3.00 -USN C4C C3C H47 109.880 3.00 -USN C2C C3C C8C 114.087 3.00 -USN C2C C3C H47 109.518 3.00 -USN C8C C3C H47 109.079 1.50 -USN C9D C3D C4D 113.530 3.00 -USN C9D C3D C2D 115.715 3.00 -USN C9D C3D H48 108.224 2.51 -USN C4D C3D C2D 104.071 2.36 -USN C4D C3D H48 108.340 1.99 -USN C2D C3D H48 107.252 1.50 -USN C3A C4A NA 104.755 3.00 -USN C3A C4A CHB 113.530 3.00 -USN C3A C4A H49 110.152 2.22 -USN NA C4A CHB 110.055 3.00 -USN NA C4A H49 110.121 1.50 -USN CHB C4A H49 108.531 2.84 -USN NB C4B C3B 113.240 2.95 -USN NB C4B CHC 124.145 3.00 -USN C3B C4B CHC 122.616 3.00 -USN CHD C4C NC 124.332 3.00 -USN CHD C4C C3C 123.671 3.00 -USN NC C4C C3C 111.997 1.50 -USN CHA C4D C3D 118.538 3.00 -USN CHA C4D ND 110.055 3.00 -USN CHA C4D H50 109.175 1.50 -USN C3D C4D ND 104.755 3.00 -USN C3D C4D H50 108.931 3.00 -USN ND C4D H50 108.777 1.50 -USN C6A C5A C2A 115.438 2.39 -USN C6A C5A H7 108.462 1.50 -USN C6A C5A H8 108.462 1.50 -USN C2A C5A H7 108.418 1.50 -USN C2A C5A H8 108.418 1.50 -USN H7 C5A H8 107.490 1.50 -USN C2C C5C C6C 112.827 3.00 -USN C2C C5C H9 108.626 1.50 -USN C2C C5C H10 108.626 1.50 -USN C6C C5C H9 108.667 1.50 -USN C6C C5C H10 108.667 1.50 -USN H9 C5C H10 107.554 1.50 -USN C2D C5D C6D 111.389 3.00 -USN C2D C5D H12 109.141 1.50 -USN C2D C5D H51 109.141 1.50 -USN C6D C5D H12 108.926 1.50 -USN C6D C5D H51 108.926 1.50 -USN H12 C5D H51 107.874 1.50 -USN N8A C6A C5A 116.762 3.00 -USN N8A C6A O7A 122.063 1.50 -USN C5A C6A O7A 121.175 2.80 -USN O7B C6B N5B 124.662 1.50 -USN O7B C6B C8B 126.747 1.50 -USN N5B C6B C8B 108.591 1.50 -USN C5C C6C O8C 117.000 3.00 -USN C5C C6C O7C 117.000 3.00 -USN O8C C6C O7C 125.999 3.00 -USN C5D C6D C1 111.906 1.50 -USN C5D C6D C7D 111.110 3.00 -USN C5D C6D H13 107.272 1.50 -USN C1 C6D C7D 110.835 2.01 -USN C1 C6D H13 107.317 3.00 -USN C7D C6D H13 106.923 1.50 -USN CHD C7D C6D 120.189 3.00 -USN CHD C7D O8D 120.431 1.77 -USN C6D C7D O8D 119.380 1.53 -USN C6B C8B C2B 103.456 3.00 -USN C6B C8B H14 110.552 1.50 -USN C6B C8B H15 110.552 1.50 -USN C2B C8B H14 110.354 1.50 -USN C2B C8B H15 110.354 1.50 -USN H14 C8B H15 108.834 1.85 -USN C3C C8C C9C 114.776 1.50 -USN C3C C8C H16 108.741 1.50 -USN C3C C8C H17 108.741 1.50 -USN C9C C8C H16 108.901 1.50 -USN C9C C8C H17 108.901 1.50 -USN H16 C8C H17 107.711 1.50 -USN C2A C9A H18 109.463 1.50 -USN C2A C9A H19 109.463 1.50 -USN C2A C9A H20 109.463 1.50 -USN H18 C9A H19 109.332 1.58 -USN H18 C9A H20 109.332 1.58 -USN H19 C9A H20 109.332 1.58 -USN C2B C9B H21 109.854 1.50 -USN C2B C9B H22 109.854 1.50 -USN C2B C9B H23 109.854 1.50 -USN H21 C9B H22 109.245 3.00 -USN H21 C9B H23 109.245 3.00 -USN H22 C9B H23 109.245 3.00 -USN C8C C9C CAC 113.560 3.00 -USN C8C C9C H24 108.907 1.50 -USN C8C C9C H25 108.907 1.50 -USN CAC C9C H24 108.600 1.50 -USN CAC C9C H25 108.600 1.50 -USN H24 C9C H25 107.539 1.50 -USN CAD C9D C3D 112.827 3.00 -USN CAD C9D H26 108.667 1.50 -USN CAD C9D H27 108.667 1.50 -USN C3D C9D H26 108.631 1.50 -USN C3D C9D H27 108.631 1.50 -USN H26 C9D H27 107.733 1.50 -USN C3A CAA CBA 113.680 2.22 -USN C3A CAA H28 108.584 1.50 -USN C3A CAA H29 108.584 1.50 -USN CBA CAA H28 108.901 1.50 -USN CBA CAA H29 108.901 1.50 -USN H28 CAA H29 107.711 1.50 -USN C3B CAB CBB 113.970 3.00 -USN C3B CAB H30 108.487 1.50 -USN C3B CAB H52 108.487 1.50 -USN CBB CAB H30 108.714 1.50 -USN CBB CAB H52 108.714 1.50 -USN H30 CAB H52 107.238 1.50 -USN C9C CAC OCC 118.035 1.95 -USN C9C CAC OBC 118.035 1.95 -USN OCC CAC OBC 123.930 1.82 -USN OCD CAD C9D 117.000 3.00 -USN OCD CAD OBD 125.999 3.00 -USN C9D CAD OBD 117.000 3.00 -USN CAA CBA CCA 113.560 3.00 -USN CAA CBA H32 108.907 1.50 -USN CAA CBA H33 108.907 1.50 -USN CCA CBA H32 108.600 1.50 -USN CCA CBA H33 108.600 1.50 -USN H32 CBA H33 107.539 1.50 -USN CAB CBB CCB 113.560 3.00 -USN CAB CBB H34 108.868 1.50 -USN CAB CBB H53 108.868 1.50 -USN CCB CBB H34 108.600 1.50 -USN CCB CBB H53 108.600 1.50 -USN H34 CBB H53 107.539 1.50 -USN CBA CCA OEA 118.035 1.95 -USN CBA CCA ODA 118.035 1.95 -USN OEA CCA ODA 123.930 1.82 -USN CBB CCB OEB 118.035 1.95 -USN CBB CCB ODB 118.035 1.95 -USN OEB CCB ODB 123.930 1.82 -USN C1A CHA C4D 112.855 3.00 -USN C1A CHA H36 109.451 1.50 -USN C1A CHA H54 109.451 1.50 -USN C4D CHA H36 109.047 1.50 -USN C4D CHA H54 109.047 1.50 -USN H36 CHA H54 107.466 1.50 -USN C4A CHB C1B 119.045 3.00 -USN C4A CHB H37 109.243 1.50 -USN C4A CHB H55 109.243 1.50 -USN C1B CHB H37 108.255 1.50 -USN C1B CHB H55 108.255 1.50 -USN H37 CHB H55 107.086 1.50 -USN C4B CHC C1C 124.283 3.00 -USN C4B CHC H38 117.859 2.75 -USN C1C CHC H38 117.859 2.75 -USN C1D CHD C7D 117.702 2.75 -USN C1D CHD C4C 118.881 3.00 -USN C7D CHD C4C 123.417 3.00 -USN C6B N5B C1B 113.028 1.50 -USN C6B N5B H39 123.106 1.50 -USN C1B N5B H39 123.866 3.00 -USN C6A N8A H40 119.975 1.50 -USN C6A N8A H41 119.975 1.50 -USN H40 N8A H41 120.050 3.00 -USN C1A NA C4A 108.128 3.00 -USN C4C NC C1C 108.295 1.50 -USN ND NI NA 90.0 5.0 -USN ND NI NC 90.0 5.0 -USN ND NI NB 180.0 5.0 -USN NA NI NC 180.0 5.0 -USN NA NI NB 90.0 5.0 -USN NC NI NB 90.0 5.0 +USN NI NA C1A 125.9360 5.0 +USN NI NA C4A 125.9360 5.0 +USN NI ND C4D 126.1775 5.0 +USN NI ND C1D 126.1775 5.0 +USN NI NB C1B 126.0560 5.0 +USN NI NB C4B 126.0560 5.0 +USN NI NC C4C 125.8525 5.0 +USN NI NC C1C 125.8525 5.0 +USN C1B NB C4B 107.888 3.00 +USN C4D ND C1D 107.645 1.50 +USN C6D C1 H1 109.478 1.50 +USN C6D C1 H2 109.478 1.50 +USN C6D C1 H3 109.478 1.50 +USN H1 C1 H2 109.302 2.22 +USN H1 C1 H3 109.302 2.22 +USN H2 C1 H3 109.302 2.22 +USN C2A C1A CHA 122.633 3.00 +USN C2A C1A NA 114.010 2.95 +USN CHA C1A NA 123.357 3.00 +USN N5B C1B CHB 111.721 1.50 +USN N5B C1B NB 112.189 3.00 +USN N5B C1B C2B 103.112 1.50 +USN CHB C1B NB 109.318 2.92 +USN CHB C1B C2B 115.105 3.00 +USN NB C1B C2B 104.598 1.76 +USN NC C1C CHC 123.425 3.00 +USN NC C1C C2C 113.183 1.78 +USN CHC C1C C2C 123.392 3.00 +USN ND C1D C2D 114.326 2.49 +USN ND C1D CHD 124.079 3.00 +USN C2D C1D CHD 121.595 3.00 +USN C2D C2 H5 109.547 1.79 +USN C2D C2 H4 109.547 1.79 +USN C2D C2 H6 109.547 1.79 +USN H5 C2 H4 109.325 1.85 +USN H5 C2 H6 109.325 1.85 +USN H4 C2 H6 109.325 1.85 +USN C5A C2A C9A 110.778 1.50 +USN C5A C2A C1A 111.549 3.00 +USN C5A C2A C3A 111.777 3.00 +USN C9A C2A C1A 111.549 3.00 +USN C9A C2A C3A 112.967 3.00 +USN C1A C2A C3A 103.889 3.00 +USN C1B C2B C8B 104.797 3.00 +USN C1B C2B C9B 115.424 1.50 +USN C1B C2B C3B 104.207 3.00 +USN C8B C2B C9B 110.913 1.50 +USN C8B C2B C3B 116.206 3.00 +USN C9B C2B C3B 113.988 1.50 +USN C1C C2C C5C 111.549 3.00 +USN C1C C2C C3C 101.953 1.50 +USN C1C C2C H11 111.033 3.00 +USN C5C C2C C3C 113.530 3.00 +USN C5C C2C H11 108.346 3.00 +USN C3C C2C H11 109.667 3.00 +USN C3D C2D C5D 114.473 1.88 +USN C3D C2D C1D 102.121 3.00 +USN C3D C2D C2 111.553 2.86 +USN C5D C2D C1D 109.251 3.00 +USN C5D C2D C2 110.926 1.50 +USN C1D C2D C2 111.194 3.00 +USN C2A C3A C4A 104.595 3.00 +USN C2A C3A CAA 113.530 3.00 +USN C2A C3A H31 107.215 1.50 +USN C4A C3A CAA 115.458 3.00 +USN C4A C3A H31 107.700 2.40 +USN CAA C3A H31 107.860 2.04 +USN C2B C3B C4B 103.456 3.00 +USN C2B C3B CAB 114.165 3.00 +USN C2B C3B H35 108.031 2.18 +USN C4B C3B CAB 111.549 3.00 +USN C4B C3B H35 110.301 3.00 +USN CAB C3B H35 107.866 2.18 +USN C4C C3C C2C 101.706 1.50 +USN C4C C3C C8C 113.181 3.00 +USN C4C C3C H47 109.880 3.00 +USN C2C C3C C8C 114.087 3.00 +USN C2C C3C H47 109.518 3.00 +USN C8C C3C H47 109.079 1.50 +USN C9D C3D C4D 113.530 3.00 +USN C9D C3D C2D 115.715 3.00 +USN C9D C3D H48 108.224 2.51 +USN C4D C3D C2D 104.071 2.36 +USN C4D C3D H48 108.340 1.99 +USN C2D C3D H48 107.252 1.50 +USN C3A C4A NA 104.755 3.00 +USN C3A C4A CHB 113.530 3.00 +USN C3A C4A H49 110.152 2.22 +USN NA C4A CHB 110.055 3.00 +USN NA C4A H49 110.121 1.50 +USN CHB C4A H49 108.531 2.84 +USN NB C4B C3B 113.240 2.95 +USN NB C4B CHC 124.145 3.00 +USN C3B C4B CHC 122.616 3.00 +USN CHD C4C NC 124.332 3.00 +USN CHD C4C C3C 123.671 3.00 +USN NC C4C C3C 111.997 1.50 +USN CHA C4D C3D 118.538 3.00 +USN CHA C4D ND 110.055 3.00 +USN CHA C4D H50 109.175 1.50 +USN C3D C4D ND 104.755 3.00 +USN C3D C4D H50 108.931 3.00 +USN ND C4D H50 108.777 1.50 +USN C6A C5A C2A 115.438 2.39 +USN C6A C5A H7 108.462 1.50 +USN C6A C5A H8 108.462 1.50 +USN C2A C5A H7 108.418 1.50 +USN C2A C5A H8 108.418 1.50 +USN H7 C5A H8 107.490 1.50 +USN C2C C5C C6C 112.827 3.00 +USN C2C C5C H9 108.626 1.50 +USN C2C C5C H10 108.626 1.50 +USN C6C C5C H9 108.667 1.50 +USN C6C C5C H10 108.667 1.50 +USN H9 C5C H10 107.554 1.50 +USN C2D C5D C6D 111.389 3.00 +USN C2D C5D H12 109.141 1.50 +USN C2D C5D H51 109.141 1.50 +USN C6D C5D H12 108.926 1.50 +USN C6D C5D H51 108.926 1.50 +USN H12 C5D H51 107.874 1.50 +USN N8A C6A C5A 116.762 3.00 +USN N8A C6A O7A 122.063 1.50 +USN C5A C6A O7A 121.175 2.80 +USN O7B C6B N5B 124.662 1.50 +USN O7B C6B C8B 126.747 1.50 +USN N5B C6B C8B 108.591 1.50 +USN C5C C6C O8C 117.000 3.00 +USN C5C C6C O7C 117.000 3.00 +USN O8C C6C O7C 125.999 3.00 +USN C5D C6D C1 111.906 1.50 +USN C5D C6D C7D 111.110 3.00 +USN C5D C6D H13 107.272 1.50 +USN C1 C6D C7D 110.835 2.01 +USN C1 C6D H13 107.317 3.00 +USN C7D C6D H13 106.923 1.50 +USN CHD C7D C6D 120.189 3.00 +USN CHD C7D O8D 120.431 1.77 +USN C6D C7D O8D 119.380 1.53 +USN C6B C8B C2B 103.456 3.00 +USN C6B C8B H14 110.552 1.50 +USN C6B C8B H15 110.552 1.50 +USN C2B C8B H14 110.354 1.50 +USN C2B C8B H15 110.354 1.50 +USN H14 C8B H15 108.834 1.85 +USN C3C C8C C9C 114.776 1.50 +USN C3C C8C H16 108.741 1.50 +USN C3C C8C H17 108.741 1.50 +USN C9C C8C H16 108.901 1.50 +USN C9C C8C H17 108.901 1.50 +USN H16 C8C H17 107.711 1.50 +USN C2A C9A H18 109.463 1.50 +USN C2A C9A H19 109.463 1.50 +USN C2A C9A H20 109.463 1.50 +USN H18 C9A H19 109.332 1.58 +USN H18 C9A H20 109.332 1.58 +USN H19 C9A H20 109.332 1.58 +USN C2B C9B H21 109.854 1.50 +USN C2B C9B H22 109.854 1.50 +USN C2B C9B H23 109.854 1.50 +USN H21 C9B H22 109.245 3.00 +USN H21 C9B H23 109.245 3.00 +USN H22 C9B H23 109.245 3.00 +USN C8C C9C CAC 113.560 3.00 +USN C8C C9C H24 108.907 1.50 +USN C8C C9C H25 108.907 1.50 +USN CAC C9C H24 108.600 1.50 +USN CAC C9C H25 108.600 1.50 +USN H24 C9C H25 107.539 1.50 +USN CAD C9D C3D 112.827 3.00 +USN CAD C9D H26 108.667 1.50 +USN CAD C9D H27 108.667 1.50 +USN C3D C9D H26 108.631 1.50 +USN C3D C9D H27 108.631 1.50 +USN H26 C9D H27 107.733 1.50 +USN C3A CAA CBA 113.680 2.22 +USN C3A CAA H28 108.584 1.50 +USN C3A CAA H29 108.584 1.50 +USN CBA CAA H28 108.901 1.50 +USN CBA CAA H29 108.901 1.50 +USN H28 CAA H29 107.711 1.50 +USN C3B CAB CBB 113.970 3.00 +USN C3B CAB H30 108.487 1.50 +USN C3B CAB H52 108.487 1.50 +USN CBB CAB H30 108.714 1.50 +USN CBB CAB H52 108.714 1.50 +USN H30 CAB H52 107.238 1.50 +USN C9C CAC OCC 118.035 1.95 +USN C9C CAC OBC 118.035 1.95 +USN OCC CAC OBC 123.930 1.82 +USN OCD CAD C9D 117.000 3.00 +USN OCD CAD OBD 125.999 3.00 +USN C9D CAD OBD 117.000 3.00 +USN CAA CBA CCA 113.560 3.00 +USN CAA CBA H32 108.907 1.50 +USN CAA CBA H33 108.907 1.50 +USN CCA CBA H32 108.600 1.50 +USN CCA CBA H33 108.600 1.50 +USN H32 CBA H33 107.539 1.50 +USN CAB CBB CCB 113.560 3.00 +USN CAB CBB H34 108.868 1.50 +USN CAB CBB H53 108.868 1.50 +USN CCB CBB H34 108.600 1.50 +USN CCB CBB H53 108.600 1.50 +USN H34 CBB H53 107.539 1.50 +USN CBA CCA OEA 118.035 1.95 +USN CBA CCA ODA 118.035 1.95 +USN OEA CCA ODA 123.930 1.82 +USN CBB CCB OEB 118.035 1.95 +USN CBB CCB ODB 118.035 1.95 +USN OEB CCB ODB 123.930 1.82 +USN C1A CHA C4D 112.855 3.00 +USN C1A CHA H36 109.451 1.50 +USN C1A CHA H54 109.451 1.50 +USN C4D CHA H36 109.047 1.50 +USN C4D CHA H54 109.047 1.50 +USN H36 CHA H54 107.466 1.50 +USN C4A CHB C1B 119.045 3.00 +USN C4A CHB H37 109.243 1.50 +USN C4A CHB H55 109.243 1.50 +USN C1B CHB H37 108.255 1.50 +USN C1B CHB H55 108.255 1.50 +USN H37 CHB H55 107.086 1.50 +USN C4B CHC C1C 124.283 3.00 +USN C4B CHC H38 117.859 2.75 +USN C1C CHC H38 117.859 2.75 +USN C1D CHD C7D 117.702 2.75 +USN C1D CHD C4C 118.881 3.00 +USN C7D CHD C4C 123.417 3.00 +USN C6B N5B C1B 113.028 1.50 +USN C6B N5B H39 123.106 1.50 +USN C1B N5B H39 123.866 3.00 +USN C6A N8A H40 119.975 1.50 +USN C6A N8A H41 119.975 1.50 +USN H40 N8A H41 120.050 3.00 +USN C1A NA C4A 108.128 3.00 +USN C4C NC C1C 108.295 1.50 +USN NB NI NC 90.02 3.65 +USN NB NI ND 180.0 4.32 +USN NB NI NA 90.02 3.65 +USN NC NI ND 90.02 3.65 +USN NC NI NA 180.0 4.32 +USN ND NI NA 90.02 3.65 loop_ _chem_comp_tor.comp_id @@ -641,69 +648,62 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -USN sp2_sp2_21 C3B C4B NB C1B 0.000 5.0 1 -USN sp2_sp3_12 C4B NB C1B CHB -120.000 20.0 6 -USN sp3_sp3_50 C5C C2C C3C C8C -60.000 10.0 3 -USN sp3_sp3_199 C1C C2C C5C C6C 180.000 10.0 3 -USN sp3_sp3_71 C2 C2D C3D C9D -60.000 10.0 3 -USN sp3_sp3_79 C2 C2D C5D C6D 60.000 10.0 3 -USN sp3_sp3_14 CAA C3A C4A CHB 60.000 10.0 3 -USN sp3_sp3_118 C2A C3A CAA CBA 180.000 10.0 3 -USN sp2_sp3_17 CHC C4B C3B CAB -60.000 20.0 6 -USN sp3_sp3_190 C2B C3B CAB CBB 180.000 10.0 3 -USN sp2_sp3_35 CHD C4C C3C C8C -60.000 20.0 6 -USN sp3_sp3_208 C4C C3C C8C C9C 180.000 10.0 3 -USN sp3_sp3_59 C9D C3D C4D CHA -60.000 10.0 3 -USN sp3_sp3_136 C4D C3D C9D CAD 180.000 10.0 3 -USN sp3_sp3_127 C3A C4A CHB C1B 180.000 10.0 3 -USN sp2_sp3_8 C1A NA C4A CHB 120.000 20.0 6 -USN sp2_sp2_31 C3B C4B CHC C1C 180.000 5.0 2 -USN sp2_sp2_34 NB C4B CHC H38 180.000 5.0 2 -USN sp2_sp2_27 C3C C4C CHD C1D 180.000 5.0 2 -USN sp2_sp2_30 NC C4C CHD C7D 180.000 5.0 2 -USN sp2_sp2_7 C3C C4C NC C1C 0.000 5.0 1 -USN sp3_sp3_109 C3D C4D CHA C1A 180.000 10.0 3 -USN sp2_sp3_38 C1D ND C4D CHA 120.000 20.0 6 -USN sp2_sp2_19 C2D C1D ND C4D 0.000 5.0 1 -USN sp2_sp3_53 N8A C6A C5A C2A 120.000 20.0 6 -USN sp2_sp3_83 O8C C6C C5C C2C 120.000 20.0 6 -USN sp3_sp3_83 C2D C5D C6D C1 180.000 10.0 3 -USN sp2_sp2_13 C5A C6A N8A H40 180.000 5.0 2 -USN sp2_sp2_16 O7A C6A N8A H41 180.000 5.0 2 -USN sp2_sp3_28 O7B C6B C8B C2B 180.000 20.0 6 -USN sp2_sp2_1 C8B C6B N5B C1B 0.000 5.0 1 -USN sp2_sp2_4 O7B C6B N5B H39 0.000 5.0 1 -USN sp2_sp3_50 O8D C7D C6D C1 -60.000 20.0 6 -USN sp2_sp2_9 C6D C7D CHD C1D 0.000 5.0 1 -USN sp2_sp2_12 O8D C7D CHD C4C 0.000 5.0 1 -USN sp3_sp3_226 C3C C8C C9C CAC 180.000 10.0 3 -USN sp3_sp3_181 H1 C1 C6D C5D 180.000 10.0 3 -USN sp2_sp3_95 OCC CAC C9C C8C 120.000 20.0 6 -USN sp2_sp3_65 OCD CAD C9D C3D 120.000 20.0 6 -USN sp3_sp3_145 C3A CAA CBA CCA 180.000 10.0 3 -USN sp3_sp3_217 C3B CAB CBB CCB 180.000 10.0 3 -USN sp2_sp3_71 OEA CCA CBA CAA 120.000 20.0 6 -USN sp2_sp3_89 OEB CCB CBB CAB 120.000 20.0 6 -USN sp2_sp3_59 C2A C1A CHA C4D -90.000 20.0 6 -USN sp2_sp2_17 C2A C1A NA C4A 0.000 5.0 1 -USN sp2_sp3_5 CHA C1A C2A C5A -60.000 20.0 6 -USN sp3_sp3_154 N5B C1B CHB C4A 180.000 10.0 3 -USN sp2_sp3_20 C6B N5B C1B CHB 120.000 20.0 6 -USN sp3_sp3_23 CHB C1B C2B C9B -60.000 10.0 3 -USN sp2_sp3_80 CHC C1C C2C C5C -60.000 20.0 6 -USN sp2_sp2_35 C2C C1C CHC C4B 180.000 5.0 2 -USN sp2_sp2_38 NC C1C CHC H38 180.000 5.0 2 -USN sp2_sp2_5 C2C C1C NC C4C 0.000 5.0 1 -USN sp2_sp3_42 ND C1D C2D C2 -120.000 20.0 6 -USN sp2_sp2_23 C2D C1D CHD C7D 0.000 5.0 1 -USN sp2_sp2_26 ND C1D CHD C4C 0.000 5.0 1 -USN sp3_sp3_163 H5 C2 C2D C3D 180.000 10.0 3 -USN sp3_sp3_5 C5A C2A C3A CAA -60.000 10.0 3 -USN sp3_sp3_91 C9A C2A C5A C6A 180.000 10.0 3 -USN sp3_sp3_100 C5A C2A C9A H18 180.000 10.0 3 -USN sp3_sp3_35 C9B C2B C3B CAB -60.000 10.0 3 -USN sp3_sp3_40 C9B C2B C8B C6B 180.000 10.0 3 -USN sp3_sp3_172 C1B C2B C9B H21 180.000 10.0 3 +USN sp2_sp2_1 CHC C4B NB C1B 180.000 5.0 1 +USN sp2_sp3_1 C4B NB C1B CHB -120.000 20.0 6 +USN sp3_sp3_1 C5C C2C C3C C8C -60.000 10.0 3 +USN sp3_sp3_2 C1C C2C C5C C6C 180.000 10.0 3 +USN sp3_sp3_3 C2 C2D C3D C9D -60.000 10.0 3 +USN sp3_sp3_4 C2 C2D C5D C6D 60.000 10.0 3 +USN sp3_sp3_5 CAA C3A C4A CHB 60.000 10.0 3 +USN sp3_sp3_6 C2A C3A CAA CBA 180.000 10.0 3 +USN sp2_sp3_2 CHC C4B C3B CAB -60.000 20.0 6 +USN sp3_sp3_7 C2B C3B CAB CBB 180.000 10.0 3 +USN sp2_sp3_3 CHD C4C C3C C8C -60.000 20.0 6 +USN sp3_sp3_8 C4C C3C C8C C9C 180.000 10.0 3 +USN sp3_sp3_9 C9D C3D C4D CHA -60.000 10.0 3 +USN sp3_sp3_10 C4D C3D C9D CAD 180.000 10.0 3 +USN sp3_sp3_11 C3A C4A CHB C1B 180.000 10.0 3 +USN sp2_sp3_4 C1A NA C4A CHB 120.000 20.0 6 +USN sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +USN sp2_sp2_3 NC C4C CHD C1D 0.000 5.0 2 +USN sp2_sp2_4 CHD C4C NC C1C 180.000 5.0 1 +USN sp3_sp3_12 C3D C4D CHA C1A 180.000 10.0 3 +USN sp2_sp3_5 C1D ND C4D CHA 120.000 20.0 6 +USN sp2_sp2_5 C2D C1D ND C4D 0.000 5.0 1 +USN sp2_sp3_6 N8A C6A C5A C2A 120.000 20.0 6 +USN sp2_sp3_7 O8C C6C C5C C2C 120.000 20.0 6 +USN sp3_sp3_13 C2D C5D C6D C1 180.000 10.0 3 +USN sp2_sp2_6 C5A C6A N8A H40 180.000 5.0 2 +USN sp2_sp3_8 O7B C6B C8B C2B 180.000 20.0 6 +USN sp2_sp2_7 O7B C6B N5B C1B 180.000 5.0 1 +USN sp2_sp3_9 O8D C7D C6D C1 -60.000 20.0 6 +USN sp2_sp2_8 O8D C7D CHD C1D 180.000 5.0 1 +USN sp3_sp3_14 C3C C8C C9C CAC 180.000 10.0 3 +USN sp3_sp3_15 H1 C1 C6D C5D 180.000 10.0 3 +USN sp2_sp3_10 OCC CAC C9C C8C 120.000 20.0 6 +USN sp2_sp3_11 OCD CAD C9D C3D 120.000 20.0 6 +USN sp3_sp3_16 C3A CAA CBA CCA 180.000 10.0 3 +USN sp3_sp3_17 C3B CAB CBB CCB 180.000 10.0 3 +USN sp2_sp3_12 OEA CCA CBA CAA 120.000 20.0 6 +USN sp2_sp3_13 OEB CCB CBB CAB 120.000 20.0 6 +USN sp2_sp3_14 C2A C1A CHA C4D -90.000 20.0 6 +USN sp2_sp2_9 CHA C1A NA C4A 180.000 5.0 1 +USN sp2_sp3_15 CHA C1A C2A C5A -60.000 20.0 6 +USN sp3_sp3_18 N5B C1B CHB C4A 180.000 10.0 3 +USN sp2_sp3_16 C6B N5B C1B CHB 120.000 20.0 6 +USN sp3_sp3_19 CHB C1B C2B C9B -60.000 10.0 3 +USN sp2_sp3_17 CHC C1C C2C C5C -60.000 20.0 6 +USN sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +USN sp2_sp2_11 CHC C1C NC C4C 180.000 5.0 1 +USN sp2_sp3_18 ND C1D C2D C2 -120.000 20.0 6 +USN sp2_sp2_12 ND C1D CHD C7D 180.000 5.0 1 +USN sp3_sp3_20 H5 C2 C2D C3D 180.000 10.0 3 +USN sp3_sp3_21 C5A C2A C3A CAA -60.000 10.0 3 +USN sp3_sp3_22 C9A C2A C5A C6A 180.000 10.0 3 +USN sp3_sp3_23 C5A C2A C9A H18 180.000 10.0 3 +USN sp3_sp3_24 C9B C2B C3B CAB -60.000 10.0 3 +USN sp3_sp3_25 C9B C2B C8B C6B 180.000 10.0 3 +USN sp3_sp3_26 C1B C2B C9B H21 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -731,6 +731,22 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +USN plan-18 NI 0.060 +USN plan-18 NA 0.060 +USN plan-18 C1A 0.060 +USN plan-18 C4A 0.060 +USN plan-19 NI 0.060 +USN plan-19 ND 0.060 +USN plan-19 C4D 0.060 +USN plan-19 C1D 0.060 +USN plan-20 NI 0.060 +USN plan-20 NB 0.060 +USN plan-20 C1B 0.060 +USN plan-20 C4B 0.060 +USN plan-21 NI 0.060 +USN plan-21 NC 0.060 +USN plan-21 C4C 0.060 +USN plan-21 C1C 0.060 USN plan-1 C1A 0.020 USN plan-1 C2A 0.020 USN plan-1 CHA 0.020 @@ -842,14 +858,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -USN acedrg 289 "dictionary generator" -USN acedrg_database 12 "data source" -USN rdkit 2019.09.1 "Chemoinformatics tool" -USN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -USN servalcat 0.4.62 'optimization tool' +USN acedrg 311 'dictionary generator' +USN 'acedrg_database' 12 'data source' +USN rdkit 2019.09.1 'Chemoinformatics tool' +USN servalcat 0.4.93 'optimization tool' +USN metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UVC.cif b/u/UVC.cif index 5018f3ccaf..736acf6f8a 100644 --- a/u/UVC.cif +++ b/u/UVC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level UVC UVC "URIDINE-2',3'-VANADATE" NON-POLYMER 32 20 . data_comp_UVC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,39 +20,39 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UVC V V V V 6.00 29.825 16.703 5.827 -UVC N1 N1 N NR6 0 31.880 13.617 9.471 -UVC C2 C2 C CR6 0 31.369 13.763 10.751 -UVC N3 N3 N NR16 0 32.258 13.498 11.766 -UVC C4 C4 C CR6 0 33.579 13.116 11.643 -UVC C5 C5 C CR16 0 34.036 12.991 10.290 -UVC C6 C6 C CR16 0 33.190 13.243 9.279 -UVC O2 O2 O O 0 30.217 14.097 10.985 -UVC O4 O4 O O 0 34.253 12.913 12.655 -UVC "C1'" C1' C CH1 0 30.972 13.894 8.322 -UVC "C2'" C2' C CH1 0 31.172 15.270 7.684 -UVC "O2'" O2' O OC -1 29.969 16.025 7.698 -UVC "C3'" C3' C CH1 0 31.652 14.996 6.274 -UVC "C4'" C4' C CH1 0 31.157 13.564 5.998 -UVC "O3'" O3' O OC -1 31.163 15.897 5.307 -UVC "O4'" O4' O O2 0 31.204 12.937 7.302 -UVC "C5'" C5' C CH2 0 31.953 12.734 5.009 -UVC "O5'" O5' O OH1 0 33.250 12.409 5.482 -UVC O1V O1V O O -1 30.000 18.210 6.450 -UVC O2V O2V O O -2 29.492 17.583 4.062 -UVC O3V O3V O O -1 28.342 16.009 5.723 -UVC HN3 HN3 H H 0 31.943 13.585 12.575 -UVC H5 H5 H H 0 34.922 12.735 10.115 -UVC H6 H6 H H 0 33.509 13.158 8.395 -UVC "H1'" H1' H H 0 30.033 13.812 8.611 -UVC "H2'" H2' H H 0 31.836 15.791 8.182 -UVC "H3'" H3' H H 0 32.625 15.086 6.211 -UVC "H4'" H4' H H 0 30.215 13.604 5.692 -UVC "H5'1" H5'1 H H 0 32.031 13.222 4.163 -UVC "H5'2" H5'2 H H 0 31.463 11.907 4.825 -UVC "HO5'" HO5' H H 0 33.649 11.946 4.896 -UVC HOV1 HOV1 H H 0 29.219 18.563 6.576 -UVC HOV3 HOV3 H H 0 27.736 16.627 5.700 +UVC V V V V 6.00 29.635 16.945 6.013 +UVC N1 N1 N NR6 0 31.827 13.527 9.370 +UVC C2 C2 C CR6 0 31.398 13.781 10.663 +UVC N3 N3 N NR16 0 32.320 13.513 11.647 +UVC C4 C4 C CR6 0 33.603 13.031 11.482 +UVC C5 C5 C CR16 0 33.976 12.798 10.118 +UVC C6 C6 C CR16 0 33.097 13.052 9.136 +UVC O2 O2 O O 0 30.286 14.210 10.931 +UVC O4 O4 O O 0 34.316 12.839 12.469 +UVC "C1'" C1' C CH1 0 30.872 13.807 8.260 +UVC "C2'" C2' C CH1 0 30.992 15.216 7.677 +UVC "O2'" O2' O OC -1 29.724 15.860 7.620 +UVC "C3'" C3' C CH1 0 31.612 15.024 6.314 +UVC "C4'" C4' C CH1 0 31.184 13.597 5.927 +UVC "O3'" O3' O OC -1 31.183 15.962 5.358 +UVC "O4'" O4' O O2 0 31.105 12.900 7.193 +UVC "C5'" C5' C CH2 0 32.099 12.835 4.988 +UVC "O5'" O5' O OH1 0 33.359 12.534 5.567 +UVC O1V O1V O O -1 30.247 18.361 6.473 +UVC O2V O2V O O -1 27.748 17.119 6.381 +UVC O3V O3V O O -1 29.178 17.222 4.159 +UVC HN3 HN3 H H 0 32.055 13.667 12.464 +UVC H5 H5 H H 0 34.832 12.470 9.914 +UVC H6 H6 H H 0 33.364 12.894 8.245 +UVC "H1'" H1' H H 0 29.948 13.673 8.578 +UVC "H2'" H2' H H 0 31.564 15.777 8.242 +UVC "H3'" H3' H H 0 32.584 15.143 6.347 +UVC "H4'" H4' H H 0 30.279 13.634 5.525 +UVC "H5'1" H5'1 H H 0 32.237 13.358 4.171 +UVC "H5'2" H5'2 H H 0 31.659 11.999 4.728 +UVC "HO5'" HO5' H H 0 33.827 12.110 5.004 +UVC HOV1 HOV1 H H 0 29.602 18.905 6.667 +UVC HOV3 HOV3 H H 0 28.388 16.902 4.005 loop_ _chem_comp_tree.comp_id @@ -145,11 +144,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UVC "O2'" V SING n 2.0 0.04 2.0 0.04 -UVC "O3'" V SING n 1.64 0.03 1.64 0.03 -UVC V O1V SING n 1.64 0.03 1.64 0.03 -UVC V O2V DOUB n 2.0 0.04 2.0 0.04 -UVC V O3V SING n 1.64 0.03 1.64 0.03 +UVC "O2'" V SINGLE n 1.93 0.06 1.93 0.06 +UVC "O3'" V SINGLE n 1.93 0.06 1.93 0.06 +UVC V O1V SINGLE n 1.61 0.03 1.61 0.03 +UVC V O2V SINGLE n 1.93 0.06 1.93 0.06 +UVC V O3V SINGLE n 1.93 0.06 1.93 0.06 UVC N1 C2 SINGLE y 1.381 0.0100 1.381 0.0100 UVC N1 C6 SINGLE y 1.371 0.0100 1.371 0.0100 UVC N1 "C1'" SINGLE n 1.473 0.0131 1.473 0.0131 @@ -242,16 +241,16 @@ UVC "O5'" "C5'" "H5'1" 109.289 1.50 UVC "O5'" "C5'" "H5'2" 109.289 1.50 UVC "H5'1" "C5'" "H5'2" 108.243 3.00 UVC "C5'" "O5'" "HO5'" 109.004 3.00 -UVC O2V V "O2'" 165.064 6.072 -UVC O2V V O1V 90.478 6.018 -UVC O2V V "O3'" 90.478 6.018 -UVC O2V V O3V 90.478 6.018 -UVC "O2'" V O1V 90.478 6.018 -UVC "O2'" V "O3'" 90.478 6.018 -UVC "O2'" V O3V 90.478 6.018 -UVC O1V V "O3'" 119.941 9.227 -UVC O1V V O3V 119.941 9.227 -UVC "O3'" V O3V 119.941 9.227 +UVC "O2'" V "O3'" 86.69 2.95 +UVC "O2'" V O1V 103.81 3.11 +UVC "O2'" V O2V 86.69 2.95 +UVC "O2'" V O3V 152.13 5.66 +UVC "O3'" V O1V 103.81 3.11 +UVC "O3'" V O2V 152.13 5.66 +UVC "O3'" V O3V 86.69 2.95 +UVC O1V V O2V 103.81 3.11 +UVC O1V V O3V 103.81 3.11 +UVC O2V V O3V 86.69 2.95 loop_ _chem_comp_tor.comp_id @@ -263,26 +262,20 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -UVC const_sp2_sp2_1 N3 C2 N1 C6 0.000 0.0 1 -UVC const_sp2_sp2_4 O2 C2 N1 "C1'" 0.000 0.0 1 -UVC const_21 C5 C6 N1 C2 0.000 0.0 1 -UVC const_24 H6 C6 N1 "C1'" 0.000 0.0 1 -UVC sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 20.0 6 -UVC sp3_sp3_23 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 -UVC sp3_sp3_29 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 -UVC sp3_sp3_34 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 -UVC sp3_sp3_43 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 -UVC const_sp2_sp2_5 N1 C2 N3 C4 0.000 0.0 1 -UVC const_sp2_sp2_8 O2 C2 N3 HN3 0.000 0.0 1 -UVC const_sp2_sp2_9 C5 C4 N3 C2 0.000 0.0 1 -UVC const_12 O4 C4 N3 HN3 0.000 0.0 1 -UVC const_13 N3 C4 C5 C6 0.000 0.0 1 -UVC const_16 O4 C4 C5 H5 0.000 0.0 1 -UVC const_17 C4 C5 C6 N1 0.000 0.0 1 -UVC const_20 H5 C5 C6 H6 0.000 0.0 1 -UVC sp3_sp3_32 N1 "C1'" "O4'" "C4'" 60.000 10.0 3 -UVC sp3_sp3_5 N1 "C1'" "C2'" "O2'" 60.000 10.0 3 -UVC sp3_sp3_14 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +UVC const_0 O2 C2 N1 C6 180.000 0.0 1 +UVC const_1 C5 C6 N1 C2 0.000 0.0 1 +UVC sp2_sp3_1 C2 N1 "C1'" "C2'" 150.000 20.0 6 +UVC sp3_sp3_1 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +UVC sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" 180.000 10.0 3 +UVC sp3_sp3_3 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +UVC sp3_sp3_4 "C4'" "C5'" "O5'" "HO5'" 180.000 10.0 3 +UVC const_2 O2 C2 N3 C4 180.000 0.0 1 +UVC const_3 O4 C4 N3 C2 180.000 0.0 1 +UVC const_4 O4 C4 C5 C6 180.000 0.0 1 +UVC const_5 C4 C5 C6 N1 0.000 0.0 1 +UVC sp3_sp3_5 N1 "C1'" "O4'" "C4'" 60.000 10.0 3 +UVC sp3_sp3_6 N1 "C1'" "C2'" "O2'" 60.000 10.0 3 +UVC sp3_sp3_7 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -337,14 +330,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -UVC acedrg 290 "dictionary generator" -UVC acedrg_database 12 "data source" -UVC rdkit 2019.09.1 "Chemoinformatics tool" -UVC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UVC servalcat 0.4.62 'optimization tool' +UVC acedrg 311 'dictionary generator' +UVC 'acedrg_database' 12 'data source' +UVC rdkit 2019.09.1 'Chemoinformatics tool' +UVC servalcat 0.4.93 'optimization tool' +UVC metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UW8.cif b/u/UW8.cif new file mode 100644 index 0000000000..2ba725deb2 --- /dev/null +++ b/u/UW8.cif @@ -0,0 +1,381 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UW8 UW8 . NON-POLYMER 51 39 . + +data_comp_UW8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UW8 TI1 TI1 TI TI 6.00 -61.427 2.641 69.891 +UW8 O2 O2 O OC -1 -60.267 4.096 71.305 +UW8 C10 C10 C C 0 -57.894 1.620 66.623 +UW8 O1 O1 O OC -1 -61.143 1.888 72.023 +UW8 C6 C6 C C 0 -58.602 5.347 73.216 +UW8 C4 C4 C C 0 -61.614 6.609 72.074 +UW8 C2 C2 C CT 0 -60.861 4.166 72.619 +UW8 C1 C1 C C 0 -61.443 2.762 72.870 +UW8 C3 C3 C CH2 0 -61.980 5.227 72.593 +UW8 C5 C5 C CH2 0 -59.738 4.439 73.658 +UW8 C7 C7 C C 0 -58.339 2.583 69.631 +UW8 C9 C9 C CH2 0 -59.062 2.417 67.184 +UW8 C12 C12 C C 0 -57.580 5.528 69.138 +UW8 C13 C13 C C 0 -63.606 1.978 68.040 +UW8 C11 C11 C CH2 0 -57.818 4.515 68.029 +UW8 C8 C8 C CT 0 -58.780 3.353 68.372 +UW8 C14 C14 C CT 0 -64.420 3.043 68.795 +UW8 C15 C15 C CH2 0 -65.061 4.033 67.812 +UW8 C17 C17 C CH2 0 -65.425 2.442 69.807 +UW8 C18 C18 C C 0 -64.827 1.528 70.863 +UW8 O10 O10 O O 0 -57.194 2.060 69.665 +UW8 O11 O11 O OC -1 -57.652 0.501 67.122 +UW8 O12 O12 O O 0 -57.235 2.115 65.684 +UW8 O13 O13 O OC -1 -56.559 5.396 69.845 +UW8 O14 O14 O O 0 -58.413 6.446 69.289 +UW8 O15 O15 O OC -1 -62.383 2.214 67.919 +UW8 O16 O16 O OC -1 -63.480 3.810 69.577 +UW8 O17 O17 O O 0 -64.192 0.964 67.581 +UW8 O19 O19 O O 0 -67.263 3.455 67.111 +UW8 O20 O20 O OC -1 -64.477 2.036 71.949 +UW8 O21 O21 O O 0 -64.718 0.311 70.601 +UW8 O3 O3 O O 0 -62.158 2.563 73.889 +UW8 O4 O4 O OC -1 -61.452 7.527 72.906 +UW8 O5 O5 O O 0 -61.506 6.770 70.840 +UW8 O6 O6 O OC -1 -58.671 6.564 73.488 +UW8 O7 O7 O O 0 -57.642 4.828 72.609 +UW8 O8 O8 O OC -1 -59.171 2.541 70.570 +UW8 O9 O9 O OC -1 -60.042 3.980 68.683 +UW8 "C16'" C16' C C 0 -66.052 3.467 66.805 +UW8 "O18'" O18' O OC -1 -65.609 3.047 65.715 +UW8 H3A H3A H H 0 -62.718 4.888 72.044 +UW8 H3B H3B H H 0 -62.338 5.329 73.501 +UW8 H5B H5B H H 0 -59.344 3.584 73.930 +UW8 H5A H5A H H 0 -60.137 4.825 74.466 +UW8 H9A H9A H H 0 -59.756 1.779 67.452 +UW8 H9B H9B H H 0 -59.445 2.945 66.452 +UW8 H11B H11B H H 0 -58.166 4.997 67.249 +UW8 H11A H11A H H 0 -56.950 4.141 67.768 +UW8 H15B H15B H H 0 -65.517 4.735 68.322 +UW8 H15A H15A H H 0 -64.347 4.479 67.311 +UW8 H17B H17B H H 0 -66.105 1.936 69.315 +UW8 H17A H17A H H 0 -65.890 3.173 70.266 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +UW8 O2 O(CC3) +UW8 C10 C(CCHH)(O)2 +UW8 O1 O(CCO) +UW8 C6 C(CCHH)(O)2 +UW8 C4 C(CCHH)(O)2 +UW8 C2 C(CCHH)2(COO)(O) +UW8 C1 C(CCCO)(O)2 +UW8 C3 C(CCCO)(COO)(H)2 +UW8 C5 C(CCCO)(COO)(H)2 +UW8 C7 C(CCCO)(O)2 +UW8 C9 C(CCCO)(COO)(H)2 +UW8 C12 C(CCHH)(O)2 +UW8 C13 C(CCCO)(O)2 +UW8 C11 C(CCCO)(COO)(H)2 +UW8 C8 C(CCHH)2(COO)(O) +UW8 C14 C(CCHH)2(COO)(O) +UW8 C15 C(CCCO)(COO)(H)2 +UW8 C17 C(CCCO)(COO)(H)2 +UW8 C18 C(CCHH)(O)2 +UW8 O10 O(CCO) +UW8 O11 O(CCO) +UW8 O12 O(CCO) +UW8 O13 O(CCO) +UW8 O14 O(CCO) +UW8 O15 O(CCO) +UW8 O16 O(CC3) +UW8 O17 O(CCO) +UW8 O19 O(CCO) +UW8 O20 O(CCO) +UW8 O21 O(CCO) +UW8 O3 O(CCO) +UW8 O4 O(CCO) +UW8 O5 O(CCO) +UW8 O6 O(CCO) +UW8 O7 O(CCO) +UW8 O8 O(CCO) +UW8 O9 O(CC3) +UW8 "C16'" C(CCHH)(O)2 +UW8 "O18'" O(CCO) +UW8 H3A H(CCCH) +UW8 H3B H(CCCH) +UW8 H5B H(CCCH) +UW8 H5A H(CCCH) +UW8 H9A H(CCCH) +UW8 H9B H(CCCH) +UW8 H11B H(CCCH) +UW8 H11A H(CCCH) +UW8 H15B H(CCCH) +UW8 H15A H(CCCH) +UW8 H17B H(CCCH) +UW8 H17A H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UW8 O15 TI1 SINGLE n 2.26 0.2 2.26 0.2 +UW8 O9 TI1 SINGLE n 2.26 0.2 2.26 0.2 +UW8 O16 TI1 SINGLE n 2.26 0.2 2.26 0.2 +UW8 TI1 O8 SINGLE n 2.26 0.2 2.26 0.2 +UW8 TI1 O2 SINGLE n 2.26 0.2 2.26 0.2 +UW8 TI1 O1 SINGLE n 2.26 0.2 2.26 0.2 +UW8 C10 O12 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 "C16'" "O18'" SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 O19 "C16'" DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C15 "C16'" SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C10 C9 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C10 O11 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 C9 C8 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C13 O17 DOUBLE n 1.253 0.0200 1.253 0.0200 +UW8 C14 C15 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C13 O15 SINGLE n 1.253 0.0200 1.253 0.0200 +UW8 C13 C14 SINGLE n 1.532 0.0163 1.532 0.0163 +UW8 C12 O14 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C11 C8 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C8 O9 SINGLE n 1.444 0.0100 1.444 0.0100 +UW8 C7 C8 SINGLE n 1.532 0.0163 1.532 0.0163 +UW8 C12 C11 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C14 O16 SINGLE n 1.444 0.0100 1.444 0.0100 +UW8 C14 C17 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C12 O13 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 C7 O8 SINGLE n 1.253 0.0200 1.253 0.0200 +UW8 C7 O10 DOUBLE n 1.253 0.0200 1.253 0.0200 +UW8 C17 C18 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C18 O21 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C4 O5 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C18 O20 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 O2 C2 SINGLE n 1.444 0.0100 1.444 0.0100 +UW8 O1 C1 SINGLE n 1.253 0.0200 1.253 0.0200 +UW8 C4 O4 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 C4 C3 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C6 O7 DOUBLE n 1.249 0.0161 1.249 0.0161 +UW8 C6 O6 SINGLE n 1.249 0.0161 1.249 0.0161 +UW8 C2 C1 SINGLE n 1.532 0.0163 1.532 0.0163 +UW8 C2 C3 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C2 C5 SINGLE n 1.524 0.0200 1.524 0.0200 +UW8 C6 C5 SINGLE n 1.518 0.0135 1.518 0.0135 +UW8 C1 O3 DOUBLE n 1.253 0.0200 1.253 0.0200 +UW8 C3 H3A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C3 H3B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C5 H5B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C5 H5A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C9 H9A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C9 H9B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C11 H11B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C11 H11A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C15 H15B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C15 H15A SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C17 H17B SINGLE n 1.092 0.0100 0.980 0.0132 +UW8 C17 H17A SINGLE n 1.092 0.0100 0.980 0.0132 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UW8 TI1 O15 C13 109.47 5.0 +UW8 TI1 O9 C8 109.47 5.0 +UW8 TI1 O16 C14 109.47 5.0 +UW8 TI1 O8 C7 109.47 5.0 +UW8 TI1 O2 C2 109.47 5.0 +UW8 TI1 O1 C1 109.47 5.0 +UW8 O12 C10 C9 118.134 3.00 +UW8 O12 C10 O11 123.732 1.82 +UW8 C9 C10 O11 118.134 3.00 +UW8 O7 C6 O6 123.732 1.82 +UW8 O7 C6 C5 118.134 3.00 +UW8 O6 C6 C5 118.134 3.00 +UW8 O5 C4 O4 123.732 1.82 +UW8 O5 C4 C3 118.134 3.00 +UW8 O4 C4 C3 118.134 3.00 +UW8 O2 C2 C1 109.609 3.00 +UW8 O2 C2 C3 110.075 3.00 +UW8 O2 C2 C5 110.075 3.00 +UW8 C1 C2 C3 111.176 3.00 +UW8 C1 C2 C5 111.176 3.00 +UW8 C3 C2 C5 111.740 3.00 +UW8 O1 C1 C2 117.281 2.77 +UW8 O1 C1 O3 125.438 1.50 +UW8 C2 C1 O3 117.281 2.77 +UW8 C4 C3 C2 113.903 3.00 +UW8 C4 C3 H3A 108.575 1.59 +UW8 C4 C3 H3B 108.575 1.59 +UW8 C2 C3 H3A 109.127 1.50 +UW8 C2 C3 H3B 109.127 1.50 +UW8 H3A C3 H3B 107.500 2.13 +UW8 C2 C5 C6 113.903 3.00 +UW8 C2 C5 H5B 109.127 1.50 +UW8 C2 C5 H5A 109.127 1.50 +UW8 C6 C5 H5B 108.575 1.59 +UW8 C6 C5 H5A 108.575 1.59 +UW8 H5B C5 H5A 107.500 2.13 +UW8 C8 C7 O8 117.281 2.77 +UW8 C8 C7 O10 117.281 2.77 +UW8 O8 C7 O10 125.438 1.50 +UW8 C10 C9 C8 113.903 3.00 +UW8 C10 C9 H9A 108.575 1.59 +UW8 C10 C9 H9B 108.575 1.59 +UW8 C8 C9 H9A 109.127 1.50 +UW8 C8 C9 H9B 109.127 1.50 +UW8 H9A C9 H9B 107.500 2.13 +UW8 O14 C12 C11 118.134 3.00 +UW8 O14 C12 O13 123.732 1.82 +UW8 C11 C12 O13 118.134 3.00 +UW8 O17 C13 O15 125.438 1.50 +UW8 O17 C13 C14 117.281 2.77 +UW8 O15 C13 C14 117.281 2.77 +UW8 C8 C11 C12 113.903 3.00 +UW8 C8 C11 H11B 109.127 1.50 +UW8 C8 C11 H11A 109.127 1.50 +UW8 C12 C11 H11B 108.575 1.59 +UW8 C12 C11 H11A 108.575 1.59 +UW8 H11B C11 H11A 107.500 2.13 +UW8 C9 C8 C11 111.740 3.00 +UW8 C9 C8 O9 110.075 3.00 +UW8 C9 C8 C7 111.176 3.00 +UW8 C11 C8 O9 110.075 3.00 +UW8 C11 C8 C7 111.176 3.00 +UW8 O9 C8 C7 109.609 3.00 +UW8 C15 C14 C13 111.176 3.00 +UW8 C15 C14 O16 110.075 3.00 +UW8 C15 C14 C17 111.740 3.00 +UW8 C13 C14 O16 109.609 3.00 +UW8 C13 C14 C17 111.176 3.00 +UW8 O16 C14 C17 110.075 3.00 +UW8 "C16'" C15 C14 113.903 3.00 +UW8 "C16'" C15 H15B 108.575 1.59 +UW8 "C16'" C15 H15A 108.575 1.59 +UW8 C14 C15 H15B 109.127 1.50 +UW8 C14 C15 H15A 109.127 1.50 +UW8 H15B C15 H15A 107.500 2.13 +UW8 C14 C17 C18 113.903 3.00 +UW8 C14 C17 H17B 109.127 1.50 +UW8 C14 C17 H17A 109.127 1.50 +UW8 C18 C17 H17B 108.575 1.59 +UW8 C18 C17 H17A 108.575 1.59 +UW8 H17B C17 H17A 107.500 2.13 +UW8 C17 C18 O21 118.134 3.00 +UW8 C17 C18 O20 118.134 3.00 +UW8 O21 C18 O20 123.732 1.82 +UW8 "O18'" "C16'" O19 123.732 1.82 +UW8 "O18'" "C16'" C15 118.134 3.00 +UW8 O19 "C16'" C15 118.134 3.00 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +UW8 sp3_sp3_1 C11 C8 C9 C10 -60.000 10.0 3 +UW8 sp2_sp3_1 O14 C12 C11 C8 120.000 20.0 6 +UW8 sp2_sp3_2 O17 C13 C14 C15 120.000 20.0 6 +UW8 sp3_sp3_2 C12 C11 C8 C9 60.000 10.0 3 +UW8 sp3_sp3_3 C13 C14 C15 "C16'" 180.000 10.0 3 +UW8 sp3_sp3_4 C15 C14 C17 C18 -60.000 10.0 3 +UW8 sp2_sp3_3 "O18'" "C16'" C15 C14 120.000 20.0 6 +UW8 sp2_sp3_4 O21 C18 C17 C14 120.000 20.0 6 +UW8 sp2_sp3_5 O12 C10 C9 C8 120.000 20.0 6 +UW8 sp2_sp3_6 O7 C6 C5 C2 120.000 20.0 6 +UW8 sp2_sp3_7 O5 C4 C3 C2 120.000 20.0 6 +UW8 sp2_sp3_8 O1 C1 C2 O2 0.000 20.0 6 +UW8 sp3_sp3_5 O2 C2 C3 C4 60.000 10.0 3 +UW8 sp3_sp3_6 O2 C2 C5 C6 180.000 10.0 3 +UW8 sp2_sp3_9 O8 C7 C8 C9 120.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +UW8 chir_1 C2 O2 C1 C3 both +UW8 chir_2 C8 O9 C7 C9 both +UW8 chir_3 C14 O16 C13 C15 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +UW8 plan-1 C10 0.020 +UW8 plan-1 C9 0.020 +UW8 plan-1 O11 0.020 +UW8 plan-1 O12 0.020 +UW8 plan-2 C5 0.020 +UW8 plan-2 C6 0.020 +UW8 plan-2 O6 0.020 +UW8 plan-2 O7 0.020 +UW8 plan-3 C3 0.020 +UW8 plan-3 C4 0.020 +UW8 plan-3 O4 0.020 +UW8 plan-3 O5 0.020 +UW8 plan-4 C1 0.020 +UW8 plan-4 C2 0.020 +UW8 plan-4 O1 0.020 +UW8 plan-4 O3 0.020 +UW8 plan-5 C7 0.020 +UW8 plan-5 C8 0.020 +UW8 plan-5 O10 0.020 +UW8 plan-5 O8 0.020 +UW8 plan-6 C11 0.020 +UW8 plan-6 C12 0.020 +UW8 plan-6 O13 0.020 +UW8 plan-6 O14 0.020 +UW8 plan-7 C13 0.020 +UW8 plan-7 C14 0.020 +UW8 plan-7 O15 0.020 +UW8 plan-7 O17 0.020 +UW8 plan-8 C17 0.020 +UW8 plan-8 C18 0.020 +UW8 plan-8 O20 0.020 +UW8 plan-8 O21 0.020 +UW8 plan-9 C15 0.020 +UW8 plan-9 "C16'" 0.020 +UW8 plan-9 "O18'" 0.020 +UW8 plan-9 O19 0.020 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UW8 acedrg 311 'dictionary generator' +UW8 'acedrg_database' 12 'data source' +UW8 rdkit 2019.09.1 'Chemoinformatics tool' +UW8 servalcat 0.4.93 'optimization tool' +UW8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UWE.cif b/u/UWE.cif index fe23327393..ce0d3bf9de 100644 --- a/u/UWE.cif +++ b/u/UWE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level UWE UWE "$l^{3}-oxidanylidynemethylnickel" NON-POLYMER 2 2 . data_comp_UWE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,9 +20,9 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -UWE NI NI NI NI 2.00 4.276 -11.481 12.210 -UWE C C C C -2 4.093 -12.254 13.802 -UWE O O O O 0 3.947 -12.869 15.067 +UWE NI NI NI NI 2.00 4.003 -12.271 12.096 +UWE C C C C -2 4.140 -12.494 13.857 +UWE O O O O 0 4.233 -12.646 15.064 loop_ _chem_comp_acedrg.comp_id @@ -42,8 +41,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -UWE NI C SING n 1.78 0.02 1.78 0.02 -UWE C O DOUBLE n 1.414 0.0200 1.414 0.0200 +UWE NI C SINGLE n 1.78 0.02 1.78 0.02 +UWE C O DOUBLE n 1.220 0.0200 1.220 0.0200 loop_ _chem_comp_angle.comp_id @@ -59,14 +58,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -UWE acedrg 290 "dictionary generator" -UWE acedrg_database 12 "data source" -UWE rdkit 2019.09.1 "Chemoinformatics tool" -UWE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -UWE servalcat 0.4.62 'optimization tool' +UWE acedrg 311 'dictionary generator' +UWE 'acedrg_database' 12 'data source' +UWE rdkit 2019.09.1 'Chemoinformatics tool' +UWE servalcat 0.4.93 'optimization tool' +UWE metalCoord 0.1.63 'metal coordination analysis' diff --git a/u/UZC.cif b/u/UZC.cif new file mode 100644 index 0000000000..2c04fc7392 --- /dev/null +++ b/u/UZC.cif @@ -0,0 +1,175 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +UZC UZC "3,3'-commo-bis(1,2-dicarba-3-ferra-closo-dodecaborane)" NON-POLYMER 1 0 . + +data_comp_UZC +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +UZC C1 C C 0 -37.970 -10.418 2.551 +UZC FE1 FE FE 0 -39.406 -10.525 1.116 +UZC B1 B B 1 -38.247 -9.030 1.762 +UZC B2 B B 1 -39.887 -8.690 1.870 +UZC B3 B B 0 -38.288 -10.333 4.107 +UZC B4 B B 0 -37.606 -9.058 3.292 +UZC B5 B B 0 -38.810 -7.979 2.915 +UZC B6 B B 0 -38.845 -8.790 4.363 +UZC C1E C C 0 -39.318 -10.994 3.092 +UZC C1A C C 0 -40.313 -10.159 -0.665 +UZC C1D C C 0 -40.958 -11.358 0.103 +UZC B1A B B 1 -38.708 -10.369 -0.755 +UZC B1D B B 1 -39.804 -12.405 0.550 +UZC B1E B B 1 -40.537 -10.009 2.680 +UZC B4E B B 0 -39.919 -10.047 4.219 +UZC B5E B B 0 -40.242 -8.591 3.489 +UZC B2A B B 0 -38.332 -11.829 -0.018 +UZC B4A B B 0 -39.705 -10.640 -2.054 +UZC B3A B B 0 -41.134 -11.255 -1.474 +UZC B4D B B 0 -40.817 -12.704 -0.730 +UZC B5A B B -1 -38.477 -11.704 -1.714 +UZC B5D B B -1 -39.184 -12.958 -0.887 +UZC B6D B B -1 -39.986 -12.276 -2.102 + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +UZC C1 FE1 SING 2.04 0.02 2.04 0.02 +UZC C1 B1 SING 1.590 0.04 1.590 0.04 +UZC C1 B3 SING 1.590 0.04 1.590 0.04 +UZC C1 B4 SING 1.590 0.04 1.590 0.04 +UZC C1 C1E SING 1.520 0.04 1.520 0.04 +UZC FE1 B1 SING 2.18 0.12 2.18 0.12 +UZC FE1 B2 SING 2.18 0.12 2.18 0.12 +UZC FE1 C1E SING 2.04 0.02 2.04 0.02 +UZC FE1 C1A SING 2.04 0.02 2.04 0.02 +UZC FE1 C1D SING 2.04 0.02 2.04 0.02 +UZC FE1 B1A SING 2.18 0.12 2.18 0.12 +UZC FE1 B1D SING 2.18 0.12 2.18 0.12 +UZC FE1 B1E SING 2.18 0.12 2.18 0.12 +UZC FE1 B2A SING 2.18 0.12 2.18 0.12 +UZC B1 B2 SING 1.660 0.04 1.660 0.04 +UZC B1 B4 SING 1.660 0.04 1.660 0.04 +UZC B1 B5 SING 1.660 0.04 1.660 0.04 +UZC B2 B5 SING 1.660 0.04 1.660 0.04 +UZC B2 B1E SING 1.660 0.04 1.660 0.04 +UZC B2 B5E SING 1.660 0.04 1.660 0.04 +UZC B3 B4 SING 1.660 0.04 1.660 0.04 +UZC B3 B6 SING 1.660 0.04 1.660 0.04 +UZC B3 C1E SING 1.590 0.04 1.590 0.04 +UZC B3 B4E SING 1.660 0.04 1.660 0.04 +UZC B4 B5 SING 1.660 0.04 1.660 0.04 +UZC B4 B6 SING 1.660 0.04 1.660 0.04 +UZC B5 B6 SING 1.660 0.04 1.660 0.04 +UZC B5 B5E SING 1.660 0.04 1.660 0.04 +UZC B6 B4E SING 1.660 0.04 1.660 0.04 +UZC B6 B5E SING 1.660 0.04 1.660 0.04 +UZC C1E B1E SING 1.590 0.04 1.590 0.04 +UZC C1E B4E SING 1.590 0.04 1.590 0.04 +UZC C1A C1D SING 1.520 0.04 1.520 0.04 +UZC C1A B1A SING 1.590 0.04 1.590 0.04 +UZC C1A B4A SING 1.590 0.04 1.590 0.04 +UZC C1A B3A SING 1.590 0.04 1.590 0.04 +UZC C1D B1D SING 1.590 0.04 1.590 0.04 +UZC C1D B3A SING 1.590 0.04 1.590 0.04 +UZC C1D B4D SING 1.590 0.04 1.590 0.04 +UZC B1A B2A SING 1.660 0.04 1.660 0.04 +UZC B1A B4A SING 1.660 0.04 1.660 0.04 +UZC B1A B5A SING 1.660 0.04 1.660 0.04 +UZC B1D B2A SING 1.660 0.04 1.660 0.04 +UZC B1D B4D SING 1.660 0.04 1.660 0.04 +UZC B1D B5D SING 1.660 0.04 1.660 0.04 +UZC B1E B4E SING 1.660 0.04 1.660 0.04 +UZC B1E B5E SING 1.660 0.04 1.660 0.04 +UZC B4E B5E SING 1.660 0.04 1.660 0.04 +UZC B2A B5D SING 1.660 0.04 1.660 0.04 +UZC B4A B3A SING 1.660 0.04 1.660 0.04 +UZC B4A B5A SING 1.660 0.04 1.660 0.04 +UZC B4A B6D SING 1.660 0.04 1.660 0.04 +UZC B3A B4D SING 1.660 0.04 1.660 0.04 +UZC B3A B6D SING 1.660 0.04 1.660 0.04 +UZC B4D B5D SING 1.660 0.04 1.660 0.04 +UZC B4D B6D SING 1.660 0.04 1.660 0.04 +UZC B5A B5D SING 1.660 0.04 1.660 0.04 +UZC B5A B6D SING 1.660 0.04 1.660 0.04 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +UZC acedrg 311 'dictionary generator' +UZC 'acedrg_database' 12 'data source' +UZC servalcat 0.4.93 'optimization tool' +UZC metalCoord 0.1.63 'metal coordination analysis' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +UZC B1A FE1 B2A 49.12 5.0 +UZC B1A FE1 C1A 49.12 5.0 +UZC B1A FE1 C1D 84.52 5.0 +UZC B1A FE1 B1D 84.52 5.0 +UZC B1A FE1 B1E 154.76 5.0 +UZC B1A FE1 C1E 154.76 5.0 +UZC B1A FE1 B2 110.21 5.0 +UZC B1A FE1 C1 110.21 5.0 +UZC B1A FE1 B1 90.0 5.0 +UZC B2A FE1 C1A 84.52 5.0 +UZC B2A FE1 C1D 84.52 5.0 +UZC B2A FE1 B1D 49.12 5.0 +UZC B2A FE1 B1E 154.76 5.0 +UZC B2A FE1 C1E 110.21 5.0 +UZC B2A FE1 B2 154.76 5.0 +UZC B2A FE1 C1 90.0 5.0 +UZC B2A FE1 B1 110.21 5.0 +UZC C1A FE1 C1D 49.12 5.0 +UZC C1A FE1 B1D 84.52 5.0 +UZC C1A FE1 B1E 110.21 5.0 +UZC C1A FE1 C1E 154.76 5.0 +UZC C1A FE1 B2 90.0 5.0 +UZC C1A FE1 C1 154.76 5.0 +UZC C1A FE1 B1 110.21 5.0 +UZC C1D FE1 B1D 49.12 5.0 +UZC C1D FE1 B1E 90.0 5.0 +UZC C1D FE1 C1E 110.21 5.0 +UZC C1D FE1 B2 110.21 5.0 +UZC C1D FE1 C1 154.76 5.0 +UZC C1D FE1 B1 154.76 5.0 +UZC B1D FE1 B1E 110.21 5.0 +UZC B1D FE1 C1E 90.0 5.0 +UZC B1D FE1 B2 154.76 5.0 +UZC B1D FE1 C1 110.21 5.0 +UZC B1D FE1 B1 154.76 5.0 +UZC B1E FE1 C1E 49.12 5.0 +UZC B1E FE1 B2 49.12 5.0 +UZC B1E FE1 C1 84.52 5.0 +UZC B1E FE1 B1 84.52 5.0 +UZC C1E FE1 B2 84.52 5.0 +UZC C1E FE1 C1 49.12 5.0 +UZC C1E FE1 B1 84.52 5.0 +UZC B2 FE1 C1 84.52 5.0 +UZC B2 FE1 B1 49.12 5.0 +UZC C1 FE1 B1 49.12 5.0 diff --git a/v/V4A.cif b/v/V4A.cif index df2a76a9a2..62d6ea73d2 100644 --- a/v/V4A.cif +++ b/v/V4A.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level V4A V4A "Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]" NON-POLYMER 46 30 . data_comp_V4A - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,53 +20,53 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V4A PT PT PT PT 0.00 12.975 -10.070 7.870 -V4A C1 C1 C CR16 0 13.189 -10.147 11.126 -V4A C2 C2 C CR16 0 12.754 -10.822 12.242 -V4A C3 C3 C CR16 0 11.964 -11.929 12.068 -V4A C4 C4 C CR16 0 11.639 -12.328 10.791 -V4A C5 C5 C CR6 0 12.105 -11.585 9.710 -V4A C6 C6 C CR5 0 11.774 -12.005 8.348 -V4A C7 C7 C CR56 0 10.830 -12.717 6.429 -V4A C8 C8 C CR16 0 9.271 -12.628 8.294 -V4A C9 C9 C CR16 0 8.284 -13.071 7.487 -V4A C10 C10 C CR16 0 8.523 -13.348 6.154 -V4A C11 C11 C CR16 0 9.792 -13.179 5.600 -V4A N1 N1 N NR5 0 10.575 -12.443 7.769 -V4A N2 N2 N NRD5 0 12.109 -12.466 6.201 -V4A N3 N3 N NRD5 0 12.668 -12.020 7.374 -V4A N4 N4 N NRD6 0 12.896 -10.508 9.865 -V4A CAA CAA C CR16 0 11.529 -9.470 4.946 -V4A CAB CAB C CR16 0 11.761 -8.736 3.805 -V4A CAC CAC C CR16 0 12.919 -8.003 3.723 -V4A CAD CAD C CR16 0 13.804 -8.029 4.777 -V4A CAE CAE C CR6 0 13.501 -8.803 5.892 -V4A CAF CAF C CR5 0 14.422 -8.835 7.023 -V4A CAH CAH C CR56 0 16.158 -9.122 8.410 -V4A CAK CAK C CR16 0 16.572 -9.925 6.143 -V4A CAL CAL C CR16 0 17.812 -10.310 6.508 -V4A CAM CAM C CR16 0 18.266 -10.121 7.801 -V4A CAN CAN C CR16 0 17.457 -9.525 8.772 -V4A NAG NAG N NR5 0 15.727 -9.321 7.105 -V4A NAI NAI N NRD5 0 15.173 -8.543 9.083 -V4A NAJ NAJ N NRD5 0 14.100 -8.390 8.226 -V4A NBD NBD N NRD6 0 12.375 -9.521 5.988 -V4A H1 H1 H H 0 13.732 -9.386 11.250 -V4A H2 H2 H H 0 12.993 -10.529 13.106 -V4A H3 H3 H H 0 11.648 -12.414 12.813 -V4A H4 H4 H H 0 11.094 -13.083 10.650 -V4A H5 H5 H H 0 9.098 -12.442 9.199 -V4A H6 H6 H H 0 7.415 -13.193 7.842 -V4A H7 H7 H H 0 7.821 -13.655 5.611 -V4A H8 H8 H H 0 9.950 -13.371 4.685 -V4A H9 H9 H H 0 10.735 -9.976 5.000 -V4A H10 H10 H H 0 11.138 -8.737 3.098 -V4A H11 H11 H H 0 13.106 -7.489 2.956 -V4A H12 H12 H H 0 14.605 -7.534 4.743 -V4A H13 H13 H H 0 16.267 -10.057 5.264 -V4A H14 H14 H H 0 18.379 -10.715 5.866 -V4A H15 H15 H H 0 19.134 -10.395 8.032 -V4A H16 H16 H H 0 17.775 -9.401 9.656 +V4A PT PT PT PT 0.00 -0.140 0.081 -0.604 +V4A C1 C1 C CR16 0 -0.294 2.292 1.441 +V4A C2 C2 C CR16 0 -0.068 2.948 2.628 +V4A C3 C3 C CR16 0 0.645 2.301 3.604 +V4A C4 C4 C CR16 0 1.109 1.026 3.366 +V4A C5 C5 C CR6 0 0.840 0.418 2.141 +V4A C6 C6 C CR5 0 1.247 -0.925 1.705 +V4A C7 C7 C CR56 0 2.006 -2.991 1.321 +V4A C8 C8 C CR16 0 2.679 -2.103 3.464 +V4A C9 C9 C CR16 0 3.344 -3.254 3.735 +V4A C10 C10 C CR16 0 3.356 -4.308 2.794 +V4A C11 C11 C CR16 0 2.705 -4.186 1.611 +V4A N1 N1 N NR5 0 2.002 -1.955 2.267 +V4A N2 N2 N NRD5 0 1.295 -2.614 0.259 +V4A N3 N3 N NRD5 0 0.817 -1.325 0.500 +V4A N4 N4 N NRD6 0 0.148 1.054 1.176 +V4A CAA CAA C CR16 0 -0.858 -2.291 -2.323 +V4A CAB CAB C CR16 0 -1.249 -2.976 -3.448 +V4A CAC CAC C CR16 0 -1.573 -2.257 -4.570 +V4A CAD CAD C CR16 0 -1.496 -0.883 -4.534 +V4A CAE CAE C CR6 0 -1.094 -0.251 -3.358 +V4A CAF CAF C CR5 0 -0.952 1.194 -3.128 +V4A CAH CAH C CR56 0 -0.822 3.423 -3.075 +V4A CAK CAK C CR16 0 -1.440 2.548 -5.240 +V4A CAL CAL C CR16 0 -1.507 3.809 -5.734 +V4A CAM CAM C CR16 0 -1.229 4.916 -4.901 +V4A CAN CAN C CR16 0 -0.892 4.735 -3.601 +V4A NAG NAG N NR5 0 -1.104 2.335 -3.915 +V4A NAI NAI N NRD5 0 -0.525 2.969 -1.859 +V4A NAJ NAJ N NRD5 0 -0.610 1.576 -1.889 +V4A NBD NBD N NRD6 0 -0.766 -0.954 -2.257 +V4A H1 H1 H H 0 -0.785 2.737 0.774 +V4A H2 H2 H H 0 -0.395 3.821 2.766 +V4A H3 H3 H H 0 0.817 2.723 4.430 +V4A H4 H4 H H 0 1.595 0.572 4.026 +V4A H5 H5 H H 0 2.684 -1.397 4.102 +V4A H6 H6 H H 0 3.802 -3.343 4.564 +V4A H7 H7 H H 0 3.814 -5.095 2.985 +V4A H8 H8 H H 0 2.715 -4.881 0.989 +V4A H9 H9 H H 0 -0.637 -2.785 -1.555 +V4A H10 H10 H H 0 -1.293 -3.918 -3.448 +V4A H11 H11 H H 0 -1.846 -2.698 -5.358 +V4A H12 H12 H H 0 -1.717 -0.380 -5.292 +V4A H13 H13 H H 0 -1.622 1.809 -5.811 +V4A H14 H14 H H 0 -1.744 3.939 -6.646 +V4A H15 H15 H H 0 -1.276 5.779 -5.246 +V4A H16 H16 H H 0 -0.705 5.465 -3.051 loop_ _chem_comp_acedrg.comp_id @@ -77,48 +76,48 @@ V4A C1 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} V4A C2 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} V4A C3 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} V4A C4 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} -V4A C5 C[6a](C[5a]N[5a,6a]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} -V4A C6 C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>} -V4A C7 C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>} -V4A C8 C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} -V4A C9 C[6a](C[6a]N[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -V4A C10 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} -V4A C11 C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} -V4A N1 N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -V4A N2 N[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} -V4A N3 N[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]){1|N<2>,3|C<3>} +V4A C5 C[6a](C[5a]N[5a,6]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +V4A C6 C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>} +V4A C7 C[5a,6](N[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]H){2|C<3>,2|H<1>} +V4A C8 C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(H){1|H<1>,2|C<3>,2|N<2>} +V4A C9 C[6](C[6]N[5a,6]H)(C[6]C[6]H)(H){1|H<1>,2|C<3>} +V4A C10 C[6](C[6]C[5a,6]H)(C[6]C[6]H)(H){1|H<1>,1|N<2>,1|N<3>} +V4A C11 C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +V4A N1 N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +V4A N2 N[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>} +V4A N3 N[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6]){1|N<2>,3|C<3>} V4A N4 N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} V4A CAA C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} V4A CAB C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} V4A CAC C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} V4A CAD C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>} -V4A CAE C[6a](C[5a]N[5a,6a]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} -V4A CAF C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>} -V4A CAH C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]){2|C<3>,2|H<1>} -V4A CAK C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|N<2>} -V4A CAL C[6a](C[6a]N[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} -V4A CAM C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,1|N<3>} -V4A CAN C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} -V4A NAG N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[6a]N[5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -V4A NAI N[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,3|C<3>} -V4A NAJ N[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a]){1|N<2>,3|C<3>} +V4A CAE C[6a](C[5a]N[5a,6]N[5a])(C[6a]C[6a]H)(N[6a]C[6a]){1|N<2>,2|H<1>,3|C<3>} +V4A CAF C[5a](N[5a,6]C[5a,6]C[6])(C[6a]C[6a]N[6a])(N[5a]N[5a]){2|H<1>,4|C<3>} +V4A CAH C[5a,6](N[5a,6]C[5a]C[6])(N[5a]N[5a])(C[6]C[6]H){2|C<3>,2|H<1>} +V4A CAK C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(H){1|H<1>,2|C<3>,2|N<2>} +V4A CAL C[6](C[6]N[5a,6]H)(C[6]C[6]H)(H){1|H<1>,2|C<3>} +V4A CAM C[6](C[6]C[5a,6]H)(C[6]C[6]H)(H){1|H<1>,1|N<2>,1|N<3>} +V4A CAN C[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} +V4A NAG N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[6a]N[5a])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} +V4A NAI N[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>} +V4A NAJ N[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6]){1|N<2>,3|C<3>} V4A NBD N[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>} V4A H1 H(C[6a]C[6a]N[6a]) V4A H2 H(C[6a]C[6a]2) V4A H3 H(C[6a]C[6a]2) V4A H4 H(C[6a]C[6a]2) -V4A H5 H(C[6a]N[5a,6a]C[6a]) -V4A H6 H(C[6a]C[6a]2) -V4A H7 H(C[6a]C[6a]2) -V4A H8 H(C[6a]C[5a,6a]C[6a]) +V4A H5 H(C[6]N[5a,6]C[6]) +V4A H6 H(C[6]C[6]2) +V4A H7 H(C[6]C[6]2) +V4A H8 H(C[6]C[5a,6]C[6]) V4A H9 H(C[6a]C[6a]N[6a]) V4A H10 H(C[6a]C[6a]2) V4A H11 H(C[6a]C[6a]2) V4A H12 H(C[6a]C[6a]2) -V4A H13 H(C[6a]N[5a,6a]C[6a]) -V4A H14 H(C[6a]C[6a]2) -V4A H15 H(C[6a]C[6a]2) -V4A H16 H(C[6a]C[5a,6a]C[6a]) +V4A H13 H(C[6]N[5a,6]C[6]) +V4A H14 H(C[6]C[6]2) +V4A H15 H(C[6]C[6]2) +V4A H16 H(C[6]C[5a,6]C[6]) loop_ _chem_comp_bond.comp_id @@ -130,60 +129,60 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V4A N3 PT SING n 2.02 0.03 2.02 0.03 -V4A PT NAJ SING n 2.02 0.03 2.02 0.03 -V4A PT NBD SING n 2.02 0.03 2.02 0.03 -V4A N4 PT SING n 2.02 0.03 2.02 0.03 +V4A N3 PT SINGLE n 2.02 0.03 2.02 0.03 +V4A PT NAJ SINGLE n 2.02 0.03 2.02 0.03 +V4A PT NBD SINGLE n 2.02 0.03 2.02 0.03 +V4A N4 PT SINGLE n 2.02 0.03 2.02 0.03 V4A C1 C2 DOUBLE y 1.376 0.0147 1.376 0.0147 V4A C1 N4 SINGLE y 1.341 0.0153 1.341 0.0153 V4A C2 C3 SINGLE y 1.373 0.0140 1.373 0.0140 V4A C3 C4 DOUBLE y 1.377 0.0140 1.377 0.0140 -V4A C4 C5 SINGLE y 1.390 0.0141 1.390 0.0141 -V4A C5 C6 SINGLE n 1.462 0.0100 1.462 0.0100 -V4A C5 N4 DOUBLE y 1.344 0.0137 1.344 0.0137 -V4A C6 N1 SINGLE y 1.403 0.0154 1.403 0.0154 -V4A C6 N3 DOUBLE y 1.322 0.0104 1.322 0.0104 -V4A C7 C11 SINGLE y 1.408 0.0164 1.408 0.0164 -V4A C7 N1 SINGLE y 1.403 0.0154 1.403 0.0154 -V4A C7 N2 DOUBLE y 1.324 0.0141 1.324 0.0141 -V4A C8 C9 DOUBLE y 1.349 0.0107 1.349 0.0107 -V4A C8 N1 SINGLE y 1.419 0.0117 1.419 0.0117 -V4A C9 C10 SINGLE y 1.378 0.0159 1.378 0.0159 -V4A C10 C11 DOUBLE y 1.393 0.0125 1.393 0.0125 -V4A N2 N3 SINGLE y 1.362 0.0200 1.362 0.0200 +V4A C4 C5 SINGLE y 1.392 0.0110 1.392 0.0110 +V4A C5 C6 SINGLE n 1.467 0.0100 1.467 0.0100 +V4A C5 N4 DOUBLE y 1.344 0.0120 1.344 0.0120 +V4A C6 N1 SINGLE y 1.383 0.0150 1.383 0.0150 +V4A C6 N3 DOUBLE y 1.342 0.0200 1.342 0.0200 +V4A C7 C11 SINGLE n 1.412 0.0100 1.412 0.0100 +V4A C7 N1 SINGLE y 1.398 0.0127 1.398 0.0127 +V4A C7 N2 DOUBLE y 1.339 0.0200 1.339 0.0200 +V4A C8 C9 DOUBLE n 1.351 0.0123 1.351 0.0123 +V4A C8 N1 SINGLE n 1.377 0.0100 1.377 0.0100 +V4A C9 C10 SINGLE n 1.412 0.0100 1.412 0.0100 +V4A C10 C11 DOUBLE n 1.354 0.0100 1.354 0.0100 +V4A N2 N3 SINGLE y 1.396 0.0100 1.396 0.0100 V4A CAA CAB DOUBLE y 1.376 0.0147 1.376 0.0147 V4A CAA NBD SINGLE y 1.341 0.0153 1.341 0.0153 V4A CAB CAC SINGLE y 1.373 0.0140 1.373 0.0140 V4A CAC CAD DOUBLE y 1.377 0.0140 1.377 0.0140 -V4A CAD CAE SINGLE y 1.390 0.0141 1.390 0.0141 -V4A CAE CAF SINGLE n 1.462 0.0100 1.462 0.0100 -V4A CAE NBD DOUBLE y 1.344 0.0137 1.344 0.0137 -V4A CAF NAG SINGLE y 1.403 0.0154 1.403 0.0154 -V4A CAF NAJ DOUBLE y 1.322 0.0104 1.322 0.0104 -V4A CAH CAN SINGLE y 1.408 0.0164 1.408 0.0164 -V4A CAH NAG SINGLE y 1.403 0.0154 1.403 0.0154 -V4A CAH NAI DOUBLE y 1.324 0.0141 1.324 0.0141 -V4A CAK CAL DOUBLE y 1.349 0.0107 1.349 0.0107 -V4A CAK NAG SINGLE y 1.419 0.0117 1.419 0.0117 -V4A CAL CAM SINGLE y 1.378 0.0159 1.378 0.0159 -V4A CAM CAN DOUBLE y 1.393 0.0125 1.393 0.0125 -V4A NAI NAJ SINGLE y 1.362 0.0200 1.362 0.0200 +V4A CAD CAE SINGLE y 1.392 0.0110 1.392 0.0110 +V4A CAE CAF SINGLE n 1.467 0.0100 1.467 0.0100 +V4A CAE NBD DOUBLE y 1.344 0.0120 1.344 0.0120 +V4A CAF NAG SINGLE y 1.383 0.0150 1.383 0.0150 +V4A CAF NAJ DOUBLE y 1.342 0.0200 1.342 0.0200 +V4A CAH CAN SINGLE n 1.412 0.0100 1.412 0.0100 +V4A CAH NAG SINGLE y 1.398 0.0127 1.398 0.0127 +V4A CAH NAI DOUBLE y 1.339 0.0200 1.339 0.0200 +V4A CAK CAL DOUBLE n 1.351 0.0123 1.351 0.0123 +V4A CAK NAG SINGLE n 1.377 0.0100 1.377 0.0100 +V4A CAL CAM SINGLE n 1.412 0.0100 1.412 0.0100 +V4A CAM CAN DOUBLE n 1.354 0.0100 1.354 0.0100 +V4A NAI NAJ SINGLE y 1.396 0.0100 1.396 0.0100 V4A C1 H1 SINGLE n 1.085 0.0150 0.944 0.0200 V4A C2 H2 SINGLE n 1.085 0.0150 0.943 0.0187 V4A C3 H3 SINGLE n 1.085 0.0150 0.943 0.0195 V4A C4 H4 SINGLE n 1.085 0.0150 0.942 0.0200 -V4A C8 H5 SINGLE n 1.085 0.0150 0.940 0.0184 -V4A C9 H6 SINGLE n 1.085 0.0150 0.947 0.0100 -V4A C10 H7 SINGLE n 1.085 0.0150 0.939 0.0200 -V4A C11 H8 SINGLE n 1.085 0.0150 0.948 0.0100 +V4A C8 H5 SINGLE n 1.085 0.0150 0.956 0.0200 +V4A C9 H6 SINGLE n 1.085 0.0150 0.951 0.0200 +V4A C10 H7 SINGLE n 1.085 0.0150 0.930 0.0100 +V4A C11 H8 SINGLE n 1.085 0.0150 0.933 0.0106 V4A CAA H9 SINGLE n 1.085 0.0150 0.944 0.0200 V4A CAB H10 SINGLE n 1.085 0.0150 0.943 0.0187 V4A CAC H11 SINGLE n 1.085 0.0150 0.943 0.0195 V4A CAD H12 SINGLE n 1.085 0.0150 0.942 0.0200 -V4A CAK H13 SINGLE n 1.085 0.0150 0.940 0.0184 -V4A CAL H14 SINGLE n 1.085 0.0150 0.947 0.0100 -V4A CAM H15 SINGLE n 1.085 0.0150 0.939 0.0200 -V4A CAN H16 SINGLE n 1.085 0.0150 0.948 0.0100 +V4A CAK H13 SINGLE n 1.085 0.0150 0.956 0.0200 +V4A CAL H14 SINGLE n 1.085 0.0150 0.951 0.0200 +V4A CAM H15 SINGLE n 1.085 0.0150 0.930 0.0100 +V4A CAN H16 SINGLE n 1.085 0.0150 0.933 0.0106 loop_ _chem_comp_angle.comp_id @@ -192,90 +191,98 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V4A C2 C1 N4 123.888 1.81 -V4A C2 C1 H1 118.392 1.50 -V4A N4 C1 H1 117.720 2.03 -V4A C1 C2 C3 118.501 1.50 -V4A C1 C2 H2 120.683 1.50 -V4A C3 C2 H2 120.818 1.50 -V4A C2 C3 C4 119.204 1.50 -V4A C2 C3 H3 120.478 1.50 -V4A C4 C3 H3 120.319 1.50 -V4A C3 C4 C5 118.898 1.50 -V4A C3 C4 H4 120.657 1.50 -V4A C5 C4 H4 120.445 1.50 -V4A C4 C5 C6 119.403 1.50 -V4A C4 C5 N4 122.319 1.51 -V4A C6 C5 N4 118.278 1.50 -V4A C5 C6 N1 128.476 3.00 -V4A C5 C6 N3 123.426 1.50 -V4A N1 C6 N3 108.098 3.00 -V4A C11 C7 N1 120.055 3.00 -V4A C11 C7 N2 131.848 1.50 -V4A N1 C7 N2 108.098 3.00 -V4A C9 C8 N1 120.055 1.50 -V4A C9 C8 H5 120.320 1.69 -V4A N1 C8 H5 119.625 1.97 -V4A C8 C9 C10 120.870 1.50 -V4A C8 C9 H6 119.398 1.50 -V4A C10 C9 H6 119.732 1.50 -V4A C9 C10 C11 120.575 1.50 -V4A C9 C10 H7 119.830 1.50 -V4A C11 C10 H7 119.594 1.50 -V4A C7 C11 C10 118.391 1.50 -V4A C7 C11 H8 120.855 1.50 -V4A C10 C11 H8 120.754 1.50 -V4A C6 N1 C7 108.098 2.14 -V4A C6 N1 C8 123.495 3.00 -V4A C7 N1 C8 120.055 3.00 -V4A C7 N2 N3 106.688 1.50 -V4A C6 N3 N2 109.018 1.50 -V4A C1 N4 C5 117.189 1.50 -V4A CAB CAA NBD 123.888 1.81 -V4A CAB CAA H9 118.392 1.50 -V4A NBD CAA H9 117.720 2.03 -V4A CAA CAB CAC 118.501 1.50 -V4A CAA CAB H10 120.683 1.50 -V4A CAC CAB H10 120.818 1.50 -V4A CAB CAC CAD 119.204 1.50 -V4A CAB CAC H11 120.478 1.50 -V4A CAD CAC H11 120.319 1.50 -V4A CAC CAD CAE 118.898 1.50 -V4A CAC CAD H12 120.657 1.50 -V4A CAE CAD H12 120.445 1.50 -V4A CAD CAE CAF 119.403 1.50 -V4A CAD CAE NBD 122.319 1.51 -V4A CAF CAE NBD 118.278 1.50 -V4A CAE CAF NAG 128.476 3.00 -V4A CAE CAF NAJ 123.426 1.50 -V4A NAG CAF NAJ 108.098 3.00 -V4A CAN CAH NAG 120.055 3.00 -V4A CAN CAH NAI 131.848 1.50 -V4A NAG CAH NAI 108.098 3.00 -V4A CAL CAK NAG 120.055 1.50 -V4A CAL CAK H13 120.320 1.69 -V4A NAG CAK H13 119.625 1.97 -V4A CAK CAL CAM 120.870 1.50 -V4A CAK CAL H14 119.398 1.50 -V4A CAM CAL H14 119.732 1.50 -V4A CAL CAM CAN 120.575 1.50 -V4A CAL CAM H15 119.830 1.50 -V4A CAN CAM H15 119.594 1.50 -V4A CAH CAN CAM 118.391 1.50 -V4A CAH CAN H16 120.855 1.50 -V4A CAM CAN H16 120.754 1.50 -V4A CAF NAG CAH 108.098 2.14 -V4A CAF NAG CAK 123.495 3.00 -V4A CAH NAG CAK 120.055 3.00 -V4A CAH NAI NAJ 106.688 1.50 -V4A CAF NAJ NAI 109.018 1.50 -V4A CAA NBD CAE 117.189 1.50 -V4A NAJ PT NBD 90.006 6.276 -V4A NAJ PT N3 180.0 5.025 -V4A NAJ PT N4 90.006 6.276 -V4A NBD PT N3 90.006 6.276 -V4A NBD PT N4 180.0 5.025 -V4A N3 PT N4 90.006 6.276 +V4A PT N3 C6 126.0640 5.0 +V4A PT N3 N2 126.0640 5.0 +V4A PT NAJ CAF 126.0640 5.0 +V4A PT NAJ NAI 126.0640 5.0 +V4A PT NBD CAA 121.1185 5.0 +V4A PT NBD CAE 121.1185 5.0 +V4A PT N4 C1 121.1185 5.0 +V4A PT N4 C5 121.1185 5.0 +V4A C2 C1 N4 123.824 1.81 +V4A C2 C1 H1 118.424 1.50 +V4A N4 C1 H1 117.752 2.03 +V4A C1 C2 C3 118.438 1.50 +V4A C1 C2 H2 120.714 1.50 +V4A C3 C2 H2 120.849 1.50 +V4A C2 C3 C4 119.139 1.50 +V4A C2 C3 H3 120.510 1.50 +V4A C4 C3 H3 120.351 1.50 +V4A C3 C4 C5 119.052 1.67 +V4A C3 C4 H4 120.614 1.50 +V4A C5 C4 H4 120.334 1.50 +V4A C4 C5 C6 121.349 3.00 +V4A C4 C5 N4 121.783 1.50 +V4A C6 C5 N4 116.868 2.98 +V4A C5 C6 N1 127.051 3.00 +V4A C5 C6 N3 124.628 2.65 +V4A N1 C6 N3 108.321 2.69 +V4A C11 C7 N1 119.144 3.00 +V4A C11 C7 N2 132.225 3.00 +V4A N1 C7 N2 108.632 3.00 +V4A C9 C8 N1 118.979 1.50 +V4A C9 C8 H5 121.304 3.00 +V4A N1 C8 H5 119.716 3.00 +V4A C8 C9 C10 120.387 1.50 +V4A C8 C9 H6 119.252 1.50 +V4A C10 C9 H6 120.361 2.07 +V4A C9 C10 C11 121.100 1.57 +V4A C9 C10 H7 119.671 1.50 +V4A C11 C10 H7 119.229 1.50 +V4A C7 C11 C10 119.231 1.50 +V4A C7 C11 H8 119.971 1.50 +V4A C10 C11 H8 120.797 1.50 +V4A C6 N1 C7 107.496 2.01 +V4A C6 N1 C8 131.345 3.00 +V4A C7 N1 C8 121.159 1.50 +V4A C7 N2 N3 107.679 1.50 +V4A C6 N3 N2 107.872 1.50 +V4A C1 N4 C5 117.763 1.50 +V4A CAB CAA NBD 123.824 1.81 +V4A CAB CAA H9 118.424 1.50 +V4A NBD CAA H9 117.752 2.03 +V4A CAA CAB CAC 118.438 1.50 +V4A CAA CAB H10 120.714 1.50 +V4A CAC CAB H10 120.849 1.50 +V4A CAB CAC CAD 119.139 1.50 +V4A CAB CAC H11 120.510 1.50 +V4A CAD CAC H11 120.351 1.50 +V4A CAC CAD CAE 119.052 1.67 +V4A CAC CAD H12 120.614 1.50 +V4A CAE CAD H12 120.334 1.50 +V4A CAD CAE CAF 121.349 3.00 +V4A CAD CAE NBD 121.783 1.50 +V4A CAF CAE NBD 116.868 2.98 +V4A CAE CAF NAG 127.051 3.00 +V4A CAE CAF NAJ 124.628 2.65 +V4A NAG CAF NAJ 108.321 2.69 +V4A CAN CAH NAG 119.144 3.00 +V4A CAN CAH NAI 132.225 3.00 +V4A NAG CAH NAI 108.632 3.00 +V4A CAL CAK NAG 118.979 1.50 +V4A CAL CAK H13 121.304 3.00 +V4A NAG CAK H13 119.716 3.00 +V4A CAK CAL CAM 120.387 1.50 +V4A CAK CAL H14 119.252 1.50 +V4A CAM CAL H14 120.361 2.07 +V4A CAL CAM CAN 121.100 1.57 +V4A CAL CAM H15 119.671 1.50 +V4A CAN CAM H15 119.229 1.50 +V4A CAH CAN CAM 119.231 1.50 +V4A CAH CAN H16 119.971 1.50 +V4A CAM CAN H16 120.797 1.50 +V4A CAF NAG CAH 107.496 2.01 +V4A CAF NAG CAK 131.345 3.00 +V4A CAH NAG CAK 121.159 1.50 +V4A CAH NAI NAJ 107.679 1.50 +V4A CAF NAJ NAI 107.872 1.50 +V4A CAA NBD CAE 117.763 1.50 +V4A NAJ PT NBD 90.01 6.28 +V4A NAJ PT N3 180.0 5.03 +V4A NAJ PT N4 90.01 6.28 +V4A NBD PT N3 90.01 6.28 +V4A NBD PT N4 180.0 5.03 +V4A N3 PT N4 90.01 6.28 loop_ _chem_comp_tor.comp_id @@ -287,126 +294,132 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -V4A const_18 N4 C1 C2 C3 0.000 0.0 1 -V4A const_21 H1 C1 C2 H2 0.000 0.0 1 -V4A const_83 C2 C1 N4 C5 0.000 0.0 1 -V4A const_41 C7 N2 N3 C6 0.000 0.0 1 -V4A const_42 NBD CAA CAB CAC 0.000 0.0 1 -V4A const_45 H9 CAA CAB H10 0.000 0.0 1 -V4A const_91 CAB CAA NBD CAE 0.000 0.0 1 -V4A const_46 CAA CAB CAC CAD 0.000 0.0 1 -V4A const_49 H10 CAB CAC H11 0.000 0.0 1 -V4A const_50 CAB CAC CAD CAE 0.000 0.0 1 -V4A const_53 H11 CAC CAD H12 0.000 0.0 1 -V4A const_54 CAC CAD CAE NBD 0.000 0.0 1 -V4A const_57 H12 CAD CAE CAF 0.000 0.0 1 -V4A sp2_sp2_93 CAD CAE CAF NAG 180.000 5.0 2 -V4A sp2_sp2_96 NBD CAE CAF NAJ 180.000 5.0 2 -V4A const_58 CAD CAE NBD CAA 0.000 0.0 1 -V4A const_22 C1 C2 C3 C4 0.000 0.0 1 -V4A const_25 H2 C2 C3 H3 0.000 0.0 1 -V4A sp2_sp2_10 CAE CAF NAG CAH 180.000 20.0 2 -V4A const_97 NAG CAF NAJ NAI 0.000 0.0 1 -V4A const_66 NAG CAH CAN CAM 0.000 0.0 1 -V4A const_69 NAI CAH CAN H16 0.000 0.0 1 -V4A sp2_sp2_12 CAN CAH NAG CAF 180.000 20.0 2 -V4A const_63 NAG CAH NAI NAJ 0.000 0.0 1 -V4A const_78 NAG CAK CAL CAM 0.000 0.0 1 -V4A const_81 H13 CAK CAL H14 0.000 0.0 1 -V4A sp2_sp2_14 CAL CAK NAG CAF 180.000 20.0 2 -V4A const_74 CAK CAL CAM CAN 0.000 0.0 1 -V4A const_77 H14 CAL CAM H15 0.000 0.0 1 -V4A const_70 CAL CAM CAN CAH 0.000 0.0 1 -V4A const_73 H15 CAM CAN H16 0.000 0.0 1 -V4A const_65 CAH NAI NAJ CAF 0.000 0.0 1 -V4A const_26 C2 C3 C4 C5 0.000 0.0 1 -V4A const_29 H3 C3 C4 H4 0.000 0.0 1 -V4A const_30 C3 C4 C5 N4 0.000 0.0 1 -V4A const_33 H4 C4 C5 C6 0.000 0.0 1 -V4A const_34 C4 C5 N4 C1 0.000 0.0 1 -V4A sp2_sp2_85 C4 C5 C6 N1 180.000 5.0 2 -V4A sp2_sp2_88 N4 C5 C6 N3 180.000 5.0 2 -V4A sp2_sp2_5 C5 C6 N1 C7 180.000 20.0 2 -V4A const_89 N1 C6 N3 N2 0.000 0.0 1 -V4A const_sp2_sp2_1 C10 C11 C7 N1 0.000 0.0 1 -V4A const_sp2_sp2_4 H8 C11 C7 N2 0.000 0.0 1 -V4A sp2_sp2_7 C11 C7 N1 C6 180.000 20.0 2 -V4A const_39 N1 C7 N2 N3 0.000 0.0 1 -V4A sp2_sp2_1 C9 C8 N1 C6 180.000 20.0 2 -V4A const_13 N1 C8 C9 C10 0.000 0.0 1 -V4A const_16 H5 C8 C9 H6 0.000 0.0 1 -V4A const_sp2_sp2_9 C11 C10 C9 C8 0.000 0.0 1 -V4A const_12 H7 C10 C9 H6 0.000 0.0 1 -V4A const_sp2_sp2_5 C9 C10 C11 C7 0.000 0.0 1 -V4A const_sp2_sp2_8 H7 C10 C11 H8 0.000 0.0 1 +V4A const_0 N4 C1 C2 C3 0.000 0.0 1 +V4A const_1 C2 C1 N4 C5 0.000 0.0 1 +V4A const_2 C7 N2 N3 C6 0.000 0.0 1 +V4A const_3 NBD CAA CAB CAC 0.000 0.0 1 +V4A const_4 CAB CAA NBD CAE 0.000 0.0 1 +V4A const_5 CAA CAB CAC CAD 0.000 0.0 1 +V4A const_6 CAB CAC CAD CAE 0.000 0.0 1 +V4A const_7 CAC CAD CAE CAF 180.000 0.0 1 +V4A sp2_sp2_1 CAD CAE CAF NAG 180.000 5.0 2 +V4A const_8 CAD CAE NBD CAA 0.000 0.0 1 +V4A const_9 C1 C2 C3 C4 0.000 0.0 1 +V4A const_10 CAE CAF NAG CAH 180.000 0.0 1 +V4A const_11 CAE CAF NAJ NAI 180.000 0.0 1 +V4A sp2_sp2_2 NAG CAH CAN CAM 0.000 5.0 1 +V4A const_12 CAN CAH NAG CAF 180.000 0.0 1 +V4A const_13 CAN CAH NAI NAJ 180.000 0.0 1 +V4A sp2_sp2_3 NAG CAK CAL CAM 0.000 5.0 1 +V4A sp2_sp2_4 CAL CAK NAG CAF 180.000 5.0 1 +V4A sp2_sp2_5 CAK CAL CAM CAN 0.000 5.0 1 +V4A sp2_sp2_6 CAL CAM CAN CAH 0.000 5.0 1 +V4A const_14 CAH NAI NAJ CAF 0.000 0.0 1 +V4A const_15 C2 C3 C4 C5 0.000 0.0 1 +V4A const_16 C3 C4 C5 C6 180.000 0.0 1 +V4A const_17 C4 C5 N4 C1 0.000 0.0 1 +V4A sp2_sp2_7 C4 C5 C6 N1 180.000 5.0 2 +V4A const_18 C5 C6 N1 C7 180.000 0.0 1 +V4A const_19 C5 C6 N3 N2 180.000 0.0 1 +V4A sp2_sp2_8 C10 C11 C7 N1 0.000 5.0 1 +V4A const_20 C11 C7 N1 C6 180.000 0.0 1 +V4A const_21 C11 C7 N2 N3 180.000 0.0 1 +V4A sp2_sp2_9 C9 C8 N1 C6 180.000 5.0 1 +V4A sp2_sp2_10 N1 C8 C9 C10 0.000 5.0 1 +V4A sp2_sp2_11 C11 C10 C9 C8 0.000 5.0 1 +V4A sp2_sp2_12 C9 C10 C11 C7 0.000 5.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -V4A plan-1 C1 0.020 -V4A plan-1 C2 0.020 -V4A plan-1 C3 0.020 -V4A plan-1 C4 0.020 -V4A plan-1 C5 0.020 -V4A plan-1 C6 0.020 -V4A plan-1 H1 0.020 -V4A plan-1 H2 0.020 -V4A plan-1 H3 0.020 -V4A plan-1 H4 0.020 -V4A plan-1 N4 0.020 -V4A plan-2 C10 0.020 -V4A plan-2 C11 0.020 -V4A plan-2 C6 0.020 -V4A plan-2 C7 0.020 -V4A plan-2 C8 0.020 -V4A plan-2 C9 0.020 -V4A plan-2 H5 0.020 -V4A plan-2 H6 0.020 -V4A plan-2 H7 0.020 -V4A plan-2 H8 0.020 -V4A plan-2 N1 0.020 -V4A plan-2 N2 0.020 -V4A plan-3 C11 0.020 -V4A plan-3 C5 0.020 -V4A plan-3 C6 0.020 -V4A plan-3 C7 0.020 -V4A plan-3 C8 0.020 -V4A plan-3 N1 0.020 -V4A plan-3 N2 0.020 -V4A plan-3 N3 0.020 -V4A plan-4 CAA 0.020 -V4A plan-4 CAB 0.020 -V4A plan-4 CAC 0.020 -V4A plan-4 CAD 0.020 -V4A plan-4 CAE 0.020 -V4A plan-4 CAF 0.020 -V4A plan-4 H10 0.020 -V4A plan-4 H11 0.020 -V4A plan-4 H12 0.020 -V4A plan-4 H9 0.020 -V4A plan-4 NBD 0.020 -V4A plan-5 CAE 0.020 -V4A plan-5 CAF 0.020 -V4A plan-5 CAH 0.020 -V4A plan-5 CAK 0.020 -V4A plan-5 CAN 0.020 -V4A plan-5 NAG 0.020 -V4A plan-5 NAI 0.020 -V4A plan-5 NAJ 0.020 -V4A plan-6 CAF 0.020 -V4A plan-6 CAH 0.020 -V4A plan-6 CAK 0.020 -V4A plan-6 CAL 0.020 -V4A plan-6 CAM 0.020 -V4A plan-6 CAN 0.020 -V4A plan-6 H13 0.020 -V4A plan-6 H14 0.020 -V4A plan-6 H15 0.020 -V4A plan-6 H16 0.020 -V4A plan-6 NAG 0.020 -V4A plan-6 NAI 0.020 +V4A plan-13 PT 0.060 +V4A plan-13 N3 0.060 +V4A plan-13 C6 0.060 +V4A plan-13 N2 0.060 +V4A plan-14 PT 0.060 +V4A plan-14 NAJ 0.060 +V4A plan-14 CAF 0.060 +V4A plan-14 NAI 0.060 +V4A plan-15 PT 0.060 +V4A plan-15 NBD 0.060 +V4A plan-15 CAA 0.060 +V4A plan-15 CAE 0.060 +V4A plan-16 PT 0.060 +V4A plan-16 N4 0.060 +V4A plan-16 C1 0.060 +V4A plan-16 C5 0.060 +V4A plan-1 C1 0.020 +V4A plan-1 C2 0.020 +V4A plan-1 C3 0.020 +V4A plan-1 C4 0.020 +V4A plan-1 C5 0.020 +V4A plan-1 C6 0.020 +V4A plan-1 H1 0.020 +V4A plan-1 H2 0.020 +V4A plan-1 H3 0.020 +V4A plan-1 H4 0.020 +V4A plan-1 N4 0.020 +V4A plan-2 C11 0.020 +V4A plan-2 C5 0.020 +V4A plan-2 C6 0.020 +V4A plan-2 C7 0.020 +V4A plan-2 C8 0.020 +V4A plan-2 N1 0.020 +V4A plan-2 N2 0.020 +V4A plan-2 N3 0.020 +V4A plan-3 CAA 0.020 +V4A plan-3 CAB 0.020 +V4A plan-3 CAC 0.020 +V4A plan-3 CAD 0.020 +V4A plan-3 CAE 0.020 +V4A plan-3 CAF 0.020 +V4A plan-3 H10 0.020 +V4A plan-3 H11 0.020 +V4A plan-3 H12 0.020 +V4A plan-3 H9 0.020 +V4A plan-3 NBD 0.020 +V4A plan-4 CAE 0.020 +V4A plan-4 CAF 0.020 +V4A plan-4 CAH 0.020 +V4A plan-4 CAK 0.020 +V4A plan-4 CAN 0.020 +V4A plan-4 NAG 0.020 +V4A plan-4 NAI 0.020 +V4A plan-4 NAJ 0.020 +V4A plan-5 C8 0.020 +V4A plan-5 C9 0.020 +V4A plan-5 H5 0.020 +V4A plan-5 N1 0.020 +V4A plan-6 C10 0.020 +V4A plan-6 C8 0.020 +V4A plan-6 C9 0.020 +V4A plan-6 H6 0.020 +V4A plan-7 C10 0.020 +V4A plan-7 C11 0.020 +V4A plan-7 C9 0.020 +V4A plan-7 H7 0.020 +V4A plan-8 C10 0.020 +V4A plan-8 C11 0.020 +V4A plan-8 C7 0.020 +V4A plan-8 H8 0.020 +V4A plan-9 CAK 0.020 +V4A plan-9 CAL 0.020 +V4A plan-9 H13 0.020 +V4A plan-9 NAG 0.020 +V4A plan-10 CAK 0.020 +V4A plan-10 CAL 0.020 +V4A plan-10 CAM 0.020 +V4A plan-10 H14 0.020 +V4A plan-11 CAL 0.020 +V4A plan-11 CAM 0.020 +V4A plan-11 CAN 0.020 +V4A plan-11 H15 0.020 +V4A plan-12 CAH 0.020 +V4A plan-12 CAM 0.020 +V4A plan-12 CAN 0.020 +V4A plan-12 H16 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -419,12 +432,12 @@ V4A ring-1 C3 YES V4A ring-1 C4 YES V4A ring-1 C5 YES V4A ring-1 N4 YES -V4A ring-2 C7 YES -V4A ring-2 C8 YES -V4A ring-2 C9 YES -V4A ring-2 C10 YES -V4A ring-2 C11 YES -V4A ring-2 N1 YES +V4A ring-2 C7 NO +V4A ring-2 C8 NO +V4A ring-2 C9 NO +V4A ring-2 C10 NO +V4A ring-2 C11 NO +V4A ring-2 N1 NO V4A ring-3 C6 YES V4A ring-3 C7 YES V4A ring-3 N1 YES @@ -441,26 +454,20 @@ V4A ring-5 CAH YES V4A ring-5 NAG YES V4A ring-5 NAI YES V4A ring-5 NAJ YES -V4A ring-6 CAH YES -V4A ring-6 CAK YES -V4A ring-6 CAL YES -V4A ring-6 CAM YES -V4A ring-6 CAN YES -V4A ring-6 NAG YES +V4A ring-6 CAH NO +V4A ring-6 CAK NO +V4A ring-6 CAL NO +V4A ring-6 CAM NO +V4A ring-6 CAN NO +V4A ring-6 NAG NO loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -V4A acedrg 290 "dictionary generator" -V4A acedrg_database 12 "data source" -V4A rdkit 2019.09.1 "Chemoinformatics tool" -V4A servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -V4A servalcat 0.4.62 'optimization tool' +V4A acedrg 312 'dictionary generator' +V4A 'acedrg_database' 12 'data source' +V4A rdkit 2019.09.1 'Chemoinformatics tool' +V4A servalcat 0.4.93 'optimization tool' +V4A metalCoord 0.1.68 'metal coordination analysis' diff --git a/v/V4O.cif b/v/V4O.cif index 4438ec07a8..a4d5dfb7f0 100644 --- a/v/V4O.cif +++ b/v/V4O.cif @@ -13,28 +13,29 @@ data_comp_V4O loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V4O V1 V V 0.00 22.338 16.162 18.376 -V4O O0 O O -2.00 22.653 15.219 17.084 -V4O O1 O O -2.00 22.319 15.247 19.725 -V4O V2 V V 0.00 24.484 18.266 17.643 -V4O O2 O O -2.00 25.123 19.406 18.618 -V4O O3 O O -2.00 23.494 17.304 18.510 -V4O O4 O O -2.00 25.681 17.371 16.995 -V4O V3 V V 0.00 22.413 18.659 15.423 -V4O O5 O O -2.00 22.383 19.782 14.242 -V4O O6 O O -2.00 23.636 18.985 16.451 -V4O O7 O O -2.00 22.635 17.184 14.765 -V4O V4 V V 0.00 20.101 17.499 16.899 -V4O O8 O O -2.00 21.000 18.686 16.234 -V4O O9 O O -2.00 20.886 16.878 18.185 -V4O O10 O O -2.00 19.850 16.325 15.797 -V4O O11 O O -2.00 18.667 18.108 17.380 +V4O V1 V1 V V 0.00 0.055 2.008 0.016 +V4O O0 O0 O O -2.00 -0.810 2.923 1.051 +V4O O1 O1 O O -1 0.720 2.962 -1.127 +V4O V2 V2 V V 0.00 2.060 0.035 0.096 +V4O O2 O2 O O -2.00 1.944 0.207 -1.520 +V4O O3 O3 O O -2.00 1.235 1.234 0.831 +V4O O4 O4 O O -1 3.627 0.102 0.539 +V4O V3 V3 V V 0.00 0.006 -2.066 0.106 +V4O O5 O5 O O -2.00 -0.168 -1.979 -1.512 +V4O O6 O6 O O -2.00 1.432 -1.404 0.536 +V4O O7 O7 O O -1 -0.032 -3.627 0.574 +V4O V4 V4 V V 0.00 -2.002 -0.088 0.008 +V4O O8 O8 O O -2.00 -1.209 -1.253 0.828 +V4O O9 O9 O O -2.00 -0.924 0.914 -0.692 +V4O O10 O10 O O -2.00 -2.934 -0.772 -1.142 +V4O O11 O11 O O -1 -2.942 0.757 1.037 loop_ _chem_comp_bond.comp_id @@ -67,11 +68,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -V4O acedrg 302 'dictionary generator' +V4O acedrg 311 'dictionary generator' V4O 'acedrg_database' 12 'data source' V4O rdkit 2019.09.1 'Chemoinformatics tool' -V4O servalcat 0.4.92 'optimization tool' -V4O metalCoord 0.1.51 'metal coordination analysis' +V4O metalCoord 0.1.63 'metal coordination analysis' +V4O servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -80,27 +81,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V4O O1 V1 O3 109.435 2.647 -V4O O1 V1 O0 109.435 2.647 -V4O O1 V1 O9 109.435 2.647 -V4O O3 V1 O0 109.435 2.647 -V4O O3 V1 O9 109.435 2.647 -V4O O0 V1 O9 109.435 2.647 -V4O O2 V2 O3 109.435 2.647 -V4O O2 V2 O4 109.435 2.647 -V4O O2 V2 O6 109.435 2.647 -V4O O3 V2 O4 109.435 2.647 -V4O O3 V2 O6 109.435 2.647 -V4O O4 V2 O6 109.435 2.647 -V4O O6 V3 O8 109.435 2.647 -V4O O6 V3 O7 109.435 2.647 -V4O O6 V3 O5 109.435 2.647 -V4O O8 V3 O7 109.435 2.647 -V4O O8 V3 O5 109.435 2.647 -V4O O7 V3 O5 109.435 2.647 -V4O O8 V4 O9 109.435 2.647 -V4O O8 V4 O10 109.435 2.647 -V4O O8 V4 O11 109.435 2.647 -V4O O9 V4 O10 109.435 2.647 -V4O O9 V4 O11 109.435 2.647 -V4O O10 V4 O11 109.435 2.647 +V4O O1 V1 O3 109.44 2.65 +V4O O1 V1 O0 109.44 2.65 +V4O O1 V1 O9 109.44 2.65 +V4O O3 V1 O0 109.44 2.65 +V4O O3 V1 O9 109.44 2.65 +V4O O0 V1 O9 109.44 2.65 +V4O O2 V2 O3 109.44 2.65 +V4O O2 V2 O4 109.44 2.65 +V4O O2 V2 O6 109.44 2.65 +V4O O3 V2 O4 109.44 2.65 +V4O O3 V2 O6 109.44 2.65 +V4O O4 V2 O6 109.44 2.65 +V4O O6 V3 O8 109.44 2.65 +V4O O6 V3 O7 109.44 2.65 +V4O O6 V3 O5 109.44 2.65 +V4O O8 V3 O7 109.44 2.65 +V4O O8 V3 O5 109.44 2.65 +V4O O7 V3 O5 109.44 2.65 +V4O O8 V4 O9 109.44 2.65 +V4O O8 V4 O10 109.44 2.65 +V4O O8 V4 O11 109.44 2.65 +V4O O9 V4 O10 109.44 2.65 +V4O O9 V4 O11 109.44 2.65 +V4O O10 V4 O11 109.44 2.65 diff --git a/v/V5A.cif b/v/V5A.cif new file mode 100644 index 0000000000..b9a43531e6 --- /dev/null +++ b/v/V5A.cif @@ -0,0 +1,320 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V5A V5A "adenosine-5'-vanadate" NON-POLYMER 34 21 . + +data_comp_V5A +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V5A V V V V 4.00 1.001 -19.321 -15.633 +V5A OV2 OV2 O O -1 2.837 -19.277 -15.982 +V5A OV1 OV1 O O -1 0.176 -17.866 -14.820 +V5A "O5'" O5' O OC -1 -0.001 -20.849 -16.054 +V5A "C5'" C5' C CH2 0 -1.268 -20.451 -16.601 +V5A "C4'" C4' C CH1 0 -1.909 -21.601 -17.317 +V5A "C3'" C3' C CH1 0 -2.513 -21.396 -18.725 +V5A "O3'" O3' O OH1 0 -2.004 -22.357 -19.646 +V5A "C2'" C2' C CH1 0 -4.028 -21.550 -18.510 +V5A "O2'" O2' O OH1 0 -4.690 -22.112 -19.626 +V5A "C1'" C1' C CH1 0 -4.088 -22.490 -17.301 +V5A "O4'" O4' O O2 0 -2.998 -22.087 -16.483 +V5A N9 N9 N NR5 0 -5.307 -22.457 -16.482 +V5A C4 C4 C CR56 0 -5.904 -23.561 -15.916 +V5A C5 C5 C CR56 0 -7.005 -23.087 -15.226 +V5A N7 N7 N NRD5 0 -7.102 -21.709 -15.349 +V5A C8 C8 C CR15 0 -6.072 -21.385 -16.092 +V5A N3 N3 N NRD6 0 -5.518 -24.845 -16.005 +V5A C2 C2 C CR16 0 -6.338 -25.643 -15.330 +V5A N1 N1 N NRD6 0 -7.430 -25.329 -14.623 +V5A C6 C6 C CR6 0 -7.803 -24.028 -14.549 +V5A N6 N6 N NH2 0 -8.890 -23.708 -13.846 +V5A H1 H1 H H 0 2.985 -18.809 -16.696 +V5A H2 H2 H H 0 -1.854 -20.146 -15.864 +V5A H3 H3 H H 0 -1.121 -19.694 -17.223 +V5A H4 H4 H H 0 -1.223 -22.309 -17.383 +V5A H5 H5 H H 0 -2.319 -20.485 -19.066 +V5A H6 H6 H H 0 -1.212 -22.173 -19.863 +V5A H7 H7 H H 0 -4.424 -20.673 -18.279 +V5A H8 H8 H H 0 -5.524 -22.048 -19.540 +V5A H9 H9 H H 0 -3.932 -23.446 -17.622 +V5A H10 H10 H H 0 -5.881 -20.498 -16.345 +V5A H11 H11 H H 0 -6.121 -26.563 -15.352 +V5A H12 H12 H H 0 -9.356 -24.335 -13.439 +V5A H13 H13 H H 0 -9.142 -22.866 -13.786 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V5A OV2 O(H) +V5A OV1 O +V5A "O5'" O(CC[5]HH) +V5A "C5'" C(C[5]C[5]O[5]H)(H)2(O) +V5A "C4'" C[5](C[5]C[5]HO)(O[5]C[5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>} +V5A "C3'" C[5](C[5]C[5]HO)(C[5]O[5]CH)(OH)(H){1|H<1>,1|N<3>} +V5A "O3'" O(C[5]C[5]2H)(H) +V5A "C2'" C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(OH)(H){1|C<4>,1|H<1>,2|C<3>} +V5A "O2'" O(C[5]C[5]2H)(H) +V5A "C1'" C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HO)(O[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>,2|N<2>,3|H<1>} +V5A "O4'" O[5](C[5]N[5a]C[5]H)(C[5]C[5]CH){2|C<3>,2|H<1>,2|O<2>} +V5A N9 N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>} +V5A C4 C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,3|H<1>} +V5A C5 C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>} +V5A N7 N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|N<2>} +V5A C8 C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>} +V5A N3 N[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]H){1|C<4>,1|N<2>,2|C<3>} +V5A C2 C[6a](N[6a]C[5a,6a])(N[6a]C[6a])(H){1|C<3>,2|N<3>} +V5A N1 N[6a](C[6a]C[5a,6a]N)(C[6a]N[6a]H){1|C<3>,1|N<2>} +V5A C6 C[6a](C[5a,6a]C[5a,6a]N[5a])(N[6a]C[6a])(NHH){1|C<3>,1|H<1>,1|N<2>,1|N<3>} +V5A N6 N(C[6a]C[5a,6a]N[6a])(H)2 +V5A H1 H(O) +V5A H2 H(CC[5]HO) +V5A H3 H(CC[5]HO) +V5A H4 H(C[5]C[5]O[5]C) +V5A H5 H(C[5]C[5]2O) +V5A H6 H(OC[5]) +V5A H7 H(C[5]C[5]2O) +V5A H8 H(OC[5]) +V5A H9 H(C[5]N[5a]C[5]O[5]) +V5A H10 H(C[5a]N[5a]2) +V5A H11 H(C[6a]N[6a]2) +V5A H12 H(NC[6a]H) +V5A H13 H(NC[6a]H) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +V5A "O5'" V SINGLE n 1.86 0.19 1.86 0.19 +V5A OV2 V SINGLE n 1.86 0.19 1.86 0.19 +V5A V OV1 SINGLE n 1.86 0.19 1.86 0.19 +V5A "C2'" "O2'" SINGLE n 1.412 0.0100 1.412 0.0100 +V5A "C3'" "O3'" SINGLE n 1.422 0.0100 1.422 0.0100 +V5A "C3'" "C2'" SINGLE n 1.532 0.0103 1.532 0.0103 +V5A "C4'" "C3'" SINGLE n 1.527 0.0143 1.527 0.0143 +V5A "C2'" "C1'" SINGLE n 1.528 0.0100 1.528 0.0100 +V5A "C1'" N9 SINGLE n 1.462 0.0102 1.462 0.0102 +V5A "C1'" "O4'" SINGLE n 1.423 0.0100 1.423 0.0100 +V5A "C4'" "O4'" SINGLE n 1.453 0.0125 1.453 0.0125 +V5A "C5'" "C4'" SINGLE n 1.469 0.0200 1.469 0.0200 +V5A N9 C8 SINGLE y 1.371 0.0100 1.371 0.0100 +V5A N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101 +V5A "O5'" "C5'" SINGLE n 1.432 0.0200 1.432 0.0200 +V5A N7 C8 DOUBLE y 1.311 0.0100 1.311 0.0100 +V5A C4 N3 SINGLE y 1.344 0.0100 1.344 0.0100 +V5A C4 C5 DOUBLE y 1.382 0.0100 1.382 0.0100 +V5A N3 C2 DOUBLE y 1.329 0.0100 1.329 0.0100 +V5A C5 N7 SINGLE y 1.388 0.0100 1.388 0.0100 +V5A C5 C6 SINGLE y 1.407 0.0100 1.407 0.0100 +V5A C2 N1 SINGLE y 1.338 0.0100 1.338 0.0100 +V5A N1 C6 DOUBLE y 1.355 0.0106 1.355 0.0106 +V5A C6 N6 SINGLE n 1.332 0.0107 1.332 0.0107 +V5A OV2 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +V5A "C5'" H2 SINGLE n 1.092 0.0100 0.990 0.0173 +V5A "C5'" H3 SINGLE n 1.092 0.0100 0.990 0.0173 +V5A "C4'" H4 SINGLE n 1.092 0.0100 0.987 0.0149 +V5A "C3'" H5 SINGLE n 1.092 0.0100 0.991 0.0200 +V5A "O3'" H6 SINGLE n 0.972 0.0180 0.839 0.0200 +V5A "C2'" H7 SINGLE n 1.092 0.0100 0.991 0.0200 +V5A "O2'" H8 SINGLE n 0.972 0.0180 0.839 0.0200 +V5A "C1'" H9 SINGLE n 1.092 0.0100 1.016 0.0200 +V5A C8 H10 SINGLE n 1.085 0.0150 0.942 0.0168 +V5A C2 H11 SINGLE n 1.085 0.0150 0.946 0.0200 +V5A N6 H12 SINGLE n 1.013 0.0120 0.880 0.0200 +V5A N6 H13 SINGLE n 1.013 0.0120 0.880 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V5A V "O5'" "C5'" 109.47 5.0 +V5A V OV2 H1 109.47 5.0 +V5A "C4'" "C5'" "O5'" 108.867 3.00 +V5A "C4'" "C5'" H2 109.558 1.87 +V5A "C4'" "C5'" H3 109.558 1.87 +V5A "O5'" "C5'" H2 109.869 2.54 +V5A "O5'" "C5'" H3 109.869 2.54 +V5A H2 "C5'" H3 108.900 1.50 +V5A "C3'" "C4'" "O4'" 105.318 1.50 +V5A "C3'" "C4'" "C5'" 115.656 3.00 +V5A "C3'" "C4'" H4 109.322 2.54 +V5A "O4'" "C4'" "C5'" 108.082 2.25 +V5A "O4'" "C4'" H4 109.120 1.50 +V5A "C5'" "C4'" H4 107.403 3.00 +V5A "O3'" "C3'" "C2'" 111.671 3.00 +V5A "O3'" "C3'" "C4'" 110.713 3.00 +V5A "O3'" "C3'" H5 110.541 2.08 +V5A "C2'" "C3'" "C4'" 102.593 1.50 +V5A "C2'" "C3'" H5 110.454 1.85 +V5A "C4'" "C3'" H5 110.577 3.00 +V5A "C3'" "O3'" H6 109.389 3.00 +V5A "O2'" "C2'" "C3'" 112.677 3.00 +V5A "O2'" "C2'" "C1'" 110.814 3.00 +V5A "O2'" "C2'" H7 110.904 1.50 +V5A "C3'" "C2'" "C1'" 101.406 1.50 +V5A "C3'" "C2'" H7 110.788 1.91 +V5A "C1'" "C2'" H7 110.342 1.91 +V5A "C2'" "O2'" H8 109.217 3.00 +V5A "C2'" "C1'" N9 113.380 2.77 +V5A "C2'" "C1'" "O4'" 106.114 1.65 +V5A "C2'" "C1'" H9 109.222 1.50 +V5A N9 "C1'" "O4'" 108.577 1.50 +V5A N9 "C1'" H9 109.411 1.50 +V5A "O4'" "C1'" H9 109.833 2.53 +V5A "C1'" "O4'" "C4'" 109.502 2.85 +V5A "C1'" N9 C8 127.072 3.00 +V5A "C1'" N9 C4 126.969 2.94 +V5A C8 N9 C4 105.958 1.50 +V5A N9 C4 N3 127.848 1.50 +V5A N9 C4 C5 105.797 1.50 +V5A N3 C4 C5 126.355 1.50 +V5A C4 C5 N7 110.646 1.50 +V5A C4 C5 C6 117.356 1.50 +V5A N7 C5 C6 131.998 1.50 +V5A C8 N7 C5 103.906 1.50 +V5A N9 C8 N7 113.692 1.50 +V5A N9 C8 H10 122.949 1.50 +V5A N7 C8 H10 123.359 1.50 +V5A C4 N3 C2 111.101 1.50 +V5A N3 C2 N1 129.210 1.50 +V5A N3 C2 H11 115.427 1.50 +V5A N1 C2 H11 115.363 1.50 +V5A C2 N1 C6 118.603 1.50 +V5A C5 C6 N1 117.375 1.50 +V5A C5 C6 N6 123.773 1.50 +V5A N1 C6 N6 118.852 1.50 +V5A C6 N6 H12 119.818 3.00 +V5A C6 N6 H13 119.818 3.00 +V5A H12 N6 H13 120.363 3.00 +V5A "O5'" V OV2 120.0 5.0 +V5A "O5'" V OV1 120.0 5.0 +V5A OV2 V OV1 120.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V5A const_0 N3 C4 N9 "C1'" 0.000 0.0 1 +V5A const_1 N7 C8 N9 "C1'" 180.000 0.0 1 +V5A const_2 N9 C4 C5 N7 0.000 0.0 1 +V5A const_3 N9 C4 N3 C2 180.000 0.0 1 +V5A const_4 C4 C5 N7 C8 0.000 0.0 1 +V5A const_5 C4 C5 C6 N6 180.000 0.0 1 +V5A const_6 N9 C8 N7 C5 0.000 0.0 1 +V5A const_7 N1 C2 N3 C4 0.000 0.0 1 +V5A const_8 N3 C2 N1 C6 0.000 0.0 1 +V5A const_9 N6 C6 N1 C2 180.000 0.0 1 +V5A sp2_sp2_1 C5 C6 N6 H12 180.000 5.0 2 +V5A sp3_sp3_1 "C3'" "C4'" "C5'" "O5'" 180.000 10.0 3 +V5A sp3_sp3_2 "C5'" "C4'" "O4'" "C1'" 60.000 10.0 3 +V5A sp3_sp3_3 "O3'" "C3'" "C4'" "C5'" 60.000 10.0 3 +V5A sp3_sp3_4 "C2'" "C3'" "O3'" H6 180.000 10.0 3 +V5A sp3_sp3_5 "O2'" "C2'" "C3'" "O3'" -60.000 10.0 3 +V5A sp3_sp3_6 "C3'" "C2'" "O2'" H8 180.000 10.0 3 +V5A sp3_sp3_7 N9 "C1'" "C2'" "O2'" 60.000 10.0 3 +V5A sp3_sp3_8 "C2'" "C1'" "O4'" "C4'" -60.000 10.0 3 +V5A sp2_sp3_1 C8 N9 "C1'" "C2'" 150.000 20.0 6 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +V5A chir_1 "C4'" "O4'" "C3'" "C5'" negative +V5A chir_2 "C3'" "O3'" "C4'" "C2'" positive +V5A chir_3 "C2'" "O2'" "C1'" "C3'" negative +V5A chir_4 "C1'" "O4'" N9 "C2'" negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V5A plan-1 "C1'" 0.020 +V5A plan-1 C4 0.020 +V5A plan-1 C5 0.020 +V5A plan-1 C6 0.020 +V5A plan-1 C8 0.020 +V5A plan-1 H10 0.020 +V5A plan-1 N3 0.020 +V5A plan-1 N7 0.020 +V5A plan-1 N9 0.020 +V5A plan-2 C2 0.020 +V5A plan-2 C4 0.020 +V5A plan-2 C5 0.020 +V5A plan-2 C6 0.020 +V5A plan-2 H11 0.020 +V5A plan-2 N1 0.020 +V5A plan-2 N3 0.020 +V5A plan-2 N6 0.020 +V5A plan-2 N7 0.020 +V5A plan-2 N9 0.020 +V5A plan-3 C6 0.020 +V5A plan-3 H12 0.020 +V5A plan-3 H13 0.020 +V5A plan-3 N6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V5A ring-1 C4' NO +V5A ring-1 C3' NO +V5A ring-1 C2' NO +V5A ring-1 C1' NO +V5A ring-1 O4' NO +V5A ring-2 N9 YES +V5A ring-2 C4 YES +V5A ring-2 C5 YES +V5A ring-2 N7 YES +V5A ring-2 C8 YES +V5A ring-3 C4 YES +V5A ring-3 C5 YES +V5A ring-3 N3 YES +V5A ring-3 C2 YES +V5A ring-3 N1 YES +V5A ring-3 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V5A acedrg 311 'dictionary generator' +V5A 'acedrg_database' 12 'data source' +V5A rdkit 2019.09.1 'Chemoinformatics tool' +V5A servalcat 0.4.93 'optimization tool' +V5A metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/V70.cif b/v/V70.cif index 26663d4efe..8b62a4599f 100644 --- a/v/V70.cif +++ b/v/V70.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level V70 V70 "ruthenium polypyridyl complex (delta enantiomer)" NON-POLYMER 68 44 . data_comp_V70 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,75 +20,75 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V70 RU01 RU01 RU RU 4.00 -15.819 -12.259 -14.364 -V70 C01 C01 C CR66 0 -17.970 -12.806 -15.985 -V70 C02 C02 C CR66 0 -16.576 -13.168 -10.374 -V70 C03 C03 C CR6 0 -16.162 -12.644 -11.625 -V70 C04 C04 C CR66 0 -13.248 -12.830 -15.020 -V70 C05 C05 C CR16 0 -12.553 -14.991 -13.489 -V70 C06 C06 C CR16 0 -12.974 -9.896 -17.318 -V70 C07 C07 C CR6 0 -15.277 -11.581 -11.705 -V70 C08 C08 C CR66 0 -18.280 -11.537 -15.355 -V70 C09 C09 C CR66 0 -15.137 -11.470 -9.248 -V70 C10 C10 C CR66 0 -13.609 -11.685 -15.833 -V70 C11 C11 C CR66 0 -18.886 -13.351 -16.913 -V70 C12 C12 C CR16 0 -16.549 -14.594 -16.255 -V70 C13 C13 C CR66 0 -12.595 -11.000 -16.540 -V70 C14 C14 C CR66 0 -14.749 -10.976 -10.534 -V70 C15 C15 C CR16 0 -14.276 -9.521 -17.374 -V70 C16 C16 C CR66 0 -16.072 -12.591 -9.166 -V70 C17 C17 C CR66 0 -19.488 -10.883 -15.687 -V70 C18 C18 C CR16 0 -17.486 -14.260 -10.298 -V70 C19 C19 C CR16 0 -15.217 -10.255 -16.642 -V70 C20 C20 C CR16 0 -13.871 -14.532 -13.605 -V70 C21 C21 C CR16 0 -17.402 -15.203 -17.185 -V70 C22 C22 C CR16 0 -17.705 -9.851 -13.900 -V70 C23 C23 C CR66 0 -11.894 -13.227 -14.959 -V70 C24 C24 C CR16 0 -11.575 -14.338 -14.164 -V70 C25 C25 C CR16 0 -18.562 -14.579 -17.507 -V70 C26 C26 C CR16 0 -13.839 -9.884 -10.615 -V70 C27 C27 C CR16 0 -11.240 -11.442 -16.443 -V70 C28 C28 C CR16 0 -10.907 -12.499 -15.693 -V70 C29 C29 C CR16 0 -20.379 -11.478 -16.632 -V70 C30 C30 C CR16 0 -16.517 -13.153 -7.946 -V70 C31 C31 C CR16 0 -20.094 -12.649 -17.213 -V70 C32 C32 C CR16 0 -13.335 -9.307 -9.493 -V70 C33 C33 C CR16 0 -19.761 -9.658 -15.063 -V70 C34 C34 C CR16 0 -18.880 -9.138 -14.173 -V70 C35 C35 C CR16 0 -17.882 -14.760 -9.098 -V70 C36 C36 C CR16 0 -14.581 -10.831 -8.114 -V70 C37 C37 C CR16 0 -17.395 -14.205 -7.912 -V70 C38 C38 C CR16 0 -13.707 -9.782 -8.232 -V70 N01 N01 N NRD6 0 -14.914 -11.303 -15.890 -V70 N02 N02 N NSP -2 -14.913 -11.115 -12.971 -V70 N03 N03 N NRD6 0 -16.806 -13.436 -15.665 -V70 N04 N04 N NSP -2 -16.644 -13.196 -12.810 -V70 N05 N05 N NRD6 0 -17.397 -11.011 -14.460 -V70 N06 N06 N NRD6 0 -14.227 -13.490 -14.341 -V70 H01 H01 H H 0 -12.352 -15.738 -12.953 -V70 H02 H02 H H 0 -12.324 -9.418 -17.802 -V70 H03 H03 H H 0 -15.745 -15.032 -16.036 -V70 H04 H04 H H 0 -14.543 -8.782 -17.892 -V70 H05 H05 H H 0 -17.824 -14.646 -11.088 -V70 H06 H06 H H 0 -16.120 -9.989 -16.684 -V70 H07 H07 H H 0 -14.546 -14.990 -13.134 -V70 H08 H08 H H 0 -17.173 -16.027 -17.576 -V70 H09 H09 H H 0 -17.097 -9.485 -13.281 -V70 H10 H10 H H 0 -10.682 -14.628 -14.101 -V70 H11 H11 H H 0 -19.151 -14.969 -18.128 -V70 H25 H25 H H 0 -13.578 -9.552 -11.457 -V70 H12 H12 H H 0 -10.571 -10.979 -16.918 -V70 H13 H13 H H 0 -10.007 -12.772 -15.646 -V70 H14 H14 H H 0 -21.182 -11.035 -16.847 -V70 H15 H15 H H 0 -16.210 -12.803 -7.127 -V70 H16 H16 H H 0 -20.698 -13.020 -17.833 -V70 H17 H17 H H 0 -12.733 -8.584 -9.565 -V70 H18 H18 H H 0 -20.557 -9.197 -15.263 -V70 H19 H19 H H 0 -19.052 -8.317 -13.748 -V70 H20 H20 H H 0 -18.486 -15.485 -9.066 -V70 H21 H21 H H 0 -14.810 -11.124 -7.249 -V70 H22 H22 H H 0 -17.673 -14.556 -7.081 -V70 H23 H23 H H 0 -13.354 -9.377 -7.456 +V70 RU01 RU01 RU RU 4.00 -15.733 -12.243 -14.297 +V70 C01 C01 C CR66 0 -17.895 -12.779 -16.004 +V70 C02 C02 C CR66 0 -16.499 -13.229 -10.318 +V70 C03 C03 C CR6 0 -16.094 -12.691 -11.568 +V70 C04 C04 C CR66 0 -13.168 -12.913 -15.206 +V70 C05 C05 C CR16 0 -12.470 -15.127 -13.763 +V70 C06 C06 C CR16 0 -13.014 -10.049 -17.596 +V70 C07 C07 C CR6 0 -15.246 -11.597 -11.636 +V70 C08 C08 C CR66 0 -18.253 -11.554 -15.322 +V70 C09 C09 C CR66 0 -15.131 -11.479 -9.180 +V70 C10 C10 C CR66 0 -13.541 -11.741 -15.968 +V70 C11 C11 C CR66 0 -18.773 -13.311 -16.972 +V70 C12 C12 C CR16 0 -16.400 -14.496 -16.314 +V70 C13 C13 C CR66 0 -12.614 -11.186 -16.876 +V70 C14 C14 C CR66 0 -14.750 -10.973 -10.462 +V70 C15 C15 C CR16 0 -14.253 -9.526 -17.404 +V70 C16 C16 C CR66 0 -16.025 -12.634 -9.106 +V70 C17 C17 C CR66 0 -19.472 -10.919 -15.641 +V70 C18 C18 C CR16 0 -17.370 -14.353 -10.248 +V70 C19 C19 C CR16 0 -15.109 -10.143 -16.482 +V70 C20 C20 C CR16 0 -13.721 -14.505 -13.646 +V70 C21 C21 C CR16 0 -17.212 -15.094 -17.288 +V70 C22 C22 C CR16 0 -17.733 -9.936 -13.777 +V70 C23 C23 C CR66 0 -11.886 -13.474 -15.388 +V70 C24 C24 C CR16 0 -11.563 -14.610 -14.630 +V70 C25 C25 C CR16 0 -18.389 -14.501 -17.610 +V70 C26 C26 C CR16 0 -13.880 -9.849 -10.538 +V70 C27 C27 C CR16 0 -11.326 -11.789 -17.027 +V70 C28 C28 C CR16 0 -10.980 -12.877 -16.320 +V70 C29 C29 C CR16 0 -20.331 -11.496 -16.629 +V70 C30 C30 C CR16 0 -16.460 -13.210 -7.889 +V70 C31 C31 C CR16 0 -19.999 -12.633 -17.262 +V70 C32 C32 C CR16 0 -13.406 -9.253 -9.413 +V70 C33 C33 C CR16 0 -19.783 -9.734 -14.958 +V70 C34 C34 C CR16 0 -18.923 -9.240 -14.031 +V70 C35 C35 C CR16 0 -17.756 -14.867 -9.051 +V70 C36 C36 C CR16 0 -14.607 -10.820 -8.043 +V70 C37 C37 C CR16 0 -17.299 -14.293 -7.861 +V70 C38 C38 C CR16 0 -13.771 -9.739 -8.155 +V70 N01 N01 N NRD6 1 -14.780 -11.215 -15.777 +V70 N02 N02 N NSP -2 -14.883 -11.115 -12.893 +V70 N03 N03 N NRD6 1 -16.715 -13.374 -15.683 +V70 N04 N04 N NSP -2 -16.546 -13.256 -12.763 +V70 N05 N05 N NRD6 1 -17.393 -11.058 -14.395 +V70 N06 N06 N NRD6 1 -14.074 -13.430 -14.335 +V70 H01 H01 H H 0 -12.265 -15.888 -13.249 +V70 H02 H02 H H 0 -12.423 -9.652 -18.210 +V70 H03 H03 H H 0 -15.585 -14.912 -16.095 +V70 H04 H04 H H 0 -14.532 -8.765 -17.881 +V70 H05 H05 H H 0 -17.687 -14.752 -11.040 +V70 H06 H06 H H 0 -15.966 -9.775 -16.354 +V70 H07 H07 H H 0 -14.345 -14.868 -13.042 +V70 H08 H08 H H 0 -16.944 -15.892 -17.709 +V70 H09 H09 H H 0 -17.142 -9.588 -13.134 +V70 H10 H10 H H 0 -10.717 -15.012 -14.726 +V70 H11 H11 H H 0 -18.950 -14.885 -18.261 +V70 H25 H25 H H 0 -13.624 -9.508 -11.378 +V70 H12 H12 H H 0 -10.712 -11.415 -17.635 +V70 H13 H13 H H 0 -10.126 -13.256 -16.438 +V70 H14 H14 H H 0 -21.144 -11.068 -16.838 +V70 H15 H15 H H 0 -16.171 -12.849 -7.068 +V70 H16 H16 H H 0 -20.581 -12.993 -17.908 +V70 H17 H17 H H 0 -12.830 -8.509 -9.481 +V70 H18 H18 H H 0 -20.588 -9.283 -15.145 +V70 H19 H19 H H 0 -19.120 -8.446 -13.567 +V70 H20 H20 H H 0 -18.334 -15.612 -9.022 +V70 H21 H21 H H 0 -14.832 -11.121 -7.179 +V70 H22 H22 H H 0 -17.570 -14.654 -7.032 +V70 H23 H23 H H 0 -13.439 -9.321 -7.376 loop_ _chem_comp_acedrg.comp_id @@ -174,12 +173,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V70 N01 RU01 SING n 2.07 0.06 2.07 0.06 -V70 N02 RU01 SING n 2.07 0.06 2.07 0.06 -V70 N03 RU01 SING n 2.07 0.06 2.07 0.06 -V70 N04 RU01 SING n 2.07 0.06 2.07 0.06 -V70 N05 RU01 SING n 2.07 0.06 2.07 0.06 -V70 N06 RU01 SING n 2.07 0.06 2.07 0.06 +V70 N01 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N02 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N03 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N04 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N05 RU01 SINGLE n 2.07 0.06 2.07 0.06 +V70 N06 RU01 SINGLE n 2.07 0.06 2.07 0.06 V70 C01 C08 SINGLE y 1.445 0.0118 1.445 0.0118 V70 C01 C11 SINGLE y 1.411 0.0106 1.411 0.0106 V70 C01 N03 DOUBLE y 1.358 0.0123 1.358 0.0123 @@ -262,141 +261,149 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V70 RU01 N02 C07 120.00 5.0 -V70 RU01 N04 C03 120.00 5.0 -V70 C08 C01 C11 119.168 1.50 -V70 C08 C01 N03 118.538 1.50 -V70 C11 C01 N03 122.294 1.50 -V70 C03 C02 C16 119.318 1.50 -V70 C03 C02 C18 121.425 3.00 -V70 C16 C02 C18 119.257 1.50 -V70 C02 C03 C07 120.317 1.50 -V70 C02 C03 N04 119.978 2.81 -V70 C07 C03 N04 119.705 1.83 -V70 C10 C04 C23 119.168 1.50 -V70 C10 C04 N06 118.538 1.50 -V70 C23 C04 N06 122.294 1.50 -V70 C20 C05 C24 118.847 1.50 -V70 C20 C05 H01 120.469 1.50 -V70 C24 C05 H01 120.684 1.50 -V70 C13 C06 C15 119.906 1.50 -V70 C13 C06 H02 119.879 1.50 -V70 C15 C06 H02 120.215 1.50 -V70 C03 C07 C14 120.317 1.50 -V70 C03 C07 N02 119.705 1.83 -V70 C14 C07 N02 119.978 2.81 -V70 C01 C08 C17 119.168 1.50 -V70 C01 C08 N05 118.538 1.50 -V70 C17 C08 N05 122.294 1.50 -V70 C14 C09 C16 120.365 1.50 -V70 C14 C09 C36 117.951 1.50 -V70 C16 C09 C36 121.684 1.50 -V70 C04 C10 C13 119.168 1.50 -V70 C04 C10 N01 118.538 1.50 -V70 C13 C10 N01 122.294 1.50 -V70 C01 C11 C25 117.382 1.50 -V70 C01 C11 C31 119.665 1.50 -V70 C25 C11 C31 122.953 1.50 -V70 C21 C12 N03 124.025 1.50 -V70 C21 C12 H03 118.192 1.50 -V70 N03 C12 H03 117.783 1.50 -V70 C06 C13 C10 117.382 1.50 -V70 C06 C13 C27 122.953 1.50 -V70 C10 C13 C27 119.665 1.50 -V70 C07 C14 C09 119.318 1.50 -V70 C07 C14 C26 121.425 3.00 -V70 C09 C14 C26 119.257 1.50 -V70 C06 C15 C19 118.847 1.50 -V70 C06 C15 H04 120.684 1.50 -V70 C19 C15 H04 120.469 1.50 -V70 C02 C16 C09 120.365 1.50 -V70 C02 C16 C30 117.951 1.50 -V70 C09 C16 C30 121.684 1.50 -V70 C08 C17 C29 119.660 1.50 -V70 C08 C17 C33 117.387 1.50 -V70 C29 C17 C33 122.953 1.50 -V70 C02 C18 C35 120.927 1.50 -V70 C02 C18 H05 119.522 1.50 -V70 C35 C18 H05 119.551 1.50 -V70 C15 C19 N01 124.025 1.50 -V70 C15 C19 H06 118.192 1.50 -V70 N01 C19 H06 117.783 1.50 -V70 C05 C20 N06 124.025 1.50 -V70 C05 C20 H07 118.192 1.50 -V70 N06 C20 H07 117.783 1.50 -V70 C12 C21 C25 118.847 1.50 -V70 C12 C21 H08 120.469 1.50 -V70 C25 C21 H08 120.684 1.50 -V70 C34 C22 N05 124.025 1.50 -V70 C34 C22 H09 118.192 1.50 -V70 N05 C22 H09 117.783 1.50 -V70 C04 C23 C24 117.382 1.50 -V70 C04 C23 C28 119.665 1.50 -V70 C24 C23 C28 122.953 1.50 -V70 C05 C24 C23 119.906 1.50 -V70 C05 C24 H10 120.215 1.50 -V70 C23 C24 H10 119.879 1.50 -V70 C11 C25 C21 119.906 1.50 -V70 C11 C25 H11 119.879 1.50 -V70 C21 C25 H11 120.215 1.50 -V70 C14 C26 C32 120.927 1.50 -V70 C14 C26 H25 119.522 1.50 -V70 C32 C26 H25 119.551 1.50 -V70 C13 C27 C28 121.167 1.50 -V70 C13 C27 H12 119.198 1.50 -V70 C28 C27 H12 119.635 1.50 -V70 C23 C28 C27 121.167 1.50 -V70 C23 C28 H13 119.198 1.50 -V70 C27 C28 H13 119.635 1.50 -V70 C17 C29 C31 121.167 1.50 -V70 C17 C29 H14 119.198 1.50 -V70 C31 C29 H14 119.635 1.50 -V70 C16 C30 C37 121.309 1.50 -V70 C16 C30 H15 119.370 1.50 -V70 C37 C30 H15 119.321 1.50 -V70 C11 C31 C29 121.167 1.50 -V70 C11 C31 H16 119.198 1.50 -V70 C29 C31 H16 119.635 1.50 -V70 C26 C32 C38 120.289 1.50 -V70 C26 C32 H17 119.871 1.50 -V70 C38 C32 H17 119.840 1.50 -V70 C17 C33 C34 119.906 1.50 -V70 C17 C33 H18 119.879 1.50 -V70 C34 C33 H18 120.215 1.50 -V70 C22 C34 C33 118.847 1.50 -V70 C22 C34 H19 120.469 1.50 -V70 C33 C34 H19 120.684 1.50 -V70 C18 C35 C37 120.289 1.50 -V70 C18 C35 H20 119.871 1.50 -V70 C37 C35 H20 119.840 1.50 -V70 C09 C36 C38 121.309 1.50 -V70 C09 C36 H21 119.370 1.50 -V70 C38 C36 H21 119.321 1.50 -V70 C30 C37 C35 120.267 1.50 -V70 C30 C37 H22 119.850 1.50 -V70 C35 C37 H22 119.883 1.50 -V70 C32 C38 C36 120.267 1.50 -V70 C32 C38 H23 119.883 1.50 -V70 C36 C38 H23 119.850 1.50 -V70 C10 N01 C19 117.541 1.50 -V70 C01 N03 C12 117.541 1.50 -V70 C08 N05 C22 117.541 1.50 -V70 C04 N06 C20 117.541 1.50 -V70 N01 RU01 N02 90.003 2.689 -V70 N01 RU01 N03 90.003 2.689 -V70 N01 RU01 N04 180.0 3.121 -V70 N01 RU01 N05 90.003 2.689 -V70 N01 RU01 N06 90.003 2.689 -V70 N02 RU01 N03 180.0 3.121 -V70 N02 RU01 N04 90.003 2.689 -V70 N02 RU01 N05 90.003 2.689 -V70 N02 RU01 N06 90.003 2.689 -V70 N03 RU01 N04 90.003 2.689 -V70 N03 RU01 N05 90.003 2.689 -V70 N03 RU01 N06 90.003 2.689 -V70 N04 RU01 N05 90.003 2.689 -V70 N04 RU01 N06 90.003 2.689 -V70 N05 RU01 N06 180.0 3.121 +V70 RU01 N01 C10 121.2295 5.0 +V70 RU01 N01 C19 121.2295 5.0 +V70 RU01 N02 C07 120.00 5.0 +V70 RU01 N03 C01 121.2295 5.0 +V70 RU01 N03 C12 121.2295 5.0 +V70 RU01 N04 C03 120.00 5.0 +V70 RU01 N05 C08 121.2295 5.0 +V70 RU01 N05 C22 121.2295 5.0 +V70 RU01 N06 C04 121.2295 5.0 +V70 RU01 N06 C20 121.2295 5.0 +V70 C08 C01 C11 119.168 1.50 +V70 C08 C01 N03 118.538 1.50 +V70 C11 C01 N03 122.294 1.50 +V70 C03 C02 C16 119.318 1.50 +V70 C03 C02 C18 121.425 3.00 +V70 C16 C02 C18 119.257 1.50 +V70 C02 C03 C07 120.317 1.50 +V70 C02 C03 N04 119.978 2.81 +V70 C07 C03 N04 119.705 1.83 +V70 C10 C04 C23 119.168 1.50 +V70 C10 C04 N06 118.538 1.50 +V70 C23 C04 N06 122.294 1.50 +V70 C20 C05 C24 118.847 1.50 +V70 C20 C05 H01 120.469 1.50 +V70 C24 C05 H01 120.684 1.50 +V70 C13 C06 C15 119.906 1.50 +V70 C13 C06 H02 119.879 1.50 +V70 C15 C06 H02 120.215 1.50 +V70 C03 C07 C14 120.317 1.50 +V70 C03 C07 N02 119.705 1.83 +V70 C14 C07 N02 119.978 2.81 +V70 C01 C08 C17 119.168 1.50 +V70 C01 C08 N05 118.538 1.50 +V70 C17 C08 N05 122.294 1.50 +V70 C14 C09 C16 120.365 1.50 +V70 C14 C09 C36 117.951 1.50 +V70 C16 C09 C36 121.684 1.50 +V70 C04 C10 C13 119.168 1.50 +V70 C04 C10 N01 118.538 1.50 +V70 C13 C10 N01 122.294 1.50 +V70 C01 C11 C25 117.382 1.50 +V70 C01 C11 C31 119.665 1.50 +V70 C25 C11 C31 122.953 1.50 +V70 C21 C12 N03 124.025 1.50 +V70 C21 C12 H03 118.192 1.50 +V70 N03 C12 H03 117.783 1.50 +V70 C06 C13 C10 117.382 1.50 +V70 C06 C13 C27 122.953 1.50 +V70 C10 C13 C27 119.665 1.50 +V70 C07 C14 C09 119.318 1.50 +V70 C07 C14 C26 121.425 3.00 +V70 C09 C14 C26 119.257 1.50 +V70 C06 C15 C19 118.847 1.50 +V70 C06 C15 H04 120.684 1.50 +V70 C19 C15 H04 120.469 1.50 +V70 C02 C16 C09 120.365 1.50 +V70 C02 C16 C30 117.951 1.50 +V70 C09 C16 C30 121.684 1.50 +V70 C08 C17 C29 119.660 1.50 +V70 C08 C17 C33 117.387 1.50 +V70 C29 C17 C33 122.953 1.50 +V70 C02 C18 C35 120.927 1.50 +V70 C02 C18 H05 119.522 1.50 +V70 C35 C18 H05 119.551 1.50 +V70 C15 C19 N01 124.025 1.50 +V70 C15 C19 H06 118.192 1.50 +V70 N01 C19 H06 117.783 1.50 +V70 C05 C20 N06 124.025 1.50 +V70 C05 C20 H07 118.192 1.50 +V70 N06 C20 H07 117.783 1.50 +V70 C12 C21 C25 118.847 1.50 +V70 C12 C21 H08 120.469 1.50 +V70 C25 C21 H08 120.684 1.50 +V70 C34 C22 N05 124.025 1.50 +V70 C34 C22 H09 118.192 1.50 +V70 N05 C22 H09 117.783 1.50 +V70 C04 C23 C24 117.382 1.50 +V70 C04 C23 C28 119.665 1.50 +V70 C24 C23 C28 122.953 1.50 +V70 C05 C24 C23 119.906 1.50 +V70 C05 C24 H10 120.215 1.50 +V70 C23 C24 H10 119.879 1.50 +V70 C11 C25 C21 119.906 1.50 +V70 C11 C25 H11 119.879 1.50 +V70 C21 C25 H11 120.215 1.50 +V70 C14 C26 C32 120.927 1.50 +V70 C14 C26 H25 119.522 1.50 +V70 C32 C26 H25 119.551 1.50 +V70 C13 C27 C28 121.167 1.50 +V70 C13 C27 H12 119.198 1.50 +V70 C28 C27 H12 119.635 1.50 +V70 C23 C28 C27 121.167 1.50 +V70 C23 C28 H13 119.198 1.50 +V70 C27 C28 H13 119.635 1.50 +V70 C17 C29 C31 121.167 1.50 +V70 C17 C29 H14 119.198 1.50 +V70 C31 C29 H14 119.635 1.50 +V70 C16 C30 C37 121.309 1.50 +V70 C16 C30 H15 119.370 1.50 +V70 C37 C30 H15 119.321 1.50 +V70 C11 C31 C29 121.167 1.50 +V70 C11 C31 H16 119.198 1.50 +V70 C29 C31 H16 119.635 1.50 +V70 C26 C32 C38 120.289 1.50 +V70 C26 C32 H17 119.871 1.50 +V70 C38 C32 H17 119.840 1.50 +V70 C17 C33 C34 119.906 1.50 +V70 C17 C33 H18 119.879 1.50 +V70 C34 C33 H18 120.215 1.50 +V70 C22 C34 C33 118.847 1.50 +V70 C22 C34 H19 120.469 1.50 +V70 C33 C34 H19 120.684 1.50 +V70 C18 C35 C37 120.289 1.50 +V70 C18 C35 H20 119.871 1.50 +V70 C37 C35 H20 119.840 1.50 +V70 C09 C36 C38 121.309 1.50 +V70 C09 C36 H21 119.370 1.50 +V70 C38 C36 H21 119.321 1.50 +V70 C30 C37 C35 120.267 1.50 +V70 C30 C37 H22 119.850 1.50 +V70 C35 C37 H22 119.883 1.50 +V70 C32 C38 C36 120.267 1.50 +V70 C32 C38 H23 119.883 1.50 +V70 C36 C38 H23 119.850 1.50 +V70 C10 N01 C19 117.541 1.50 +V70 C01 N03 C12 117.541 1.50 +V70 C08 N05 C22 117.541 1.50 +V70 C04 N06 C20 117.541 1.50 +V70 N03 RU01 N04 90.0 2.69 +V70 N03 RU01 N05 90.0 2.69 +V70 N03 RU01 N01 90.0 2.69 +V70 N03 RU01 N02 180.0 3.12 +V70 N03 RU01 N06 90.0 2.69 +V70 N04 RU01 N05 90.0 2.69 +V70 N04 RU01 N01 180.0 3.12 +V70 N04 RU01 N02 90.0 2.69 +V70 N04 RU01 N06 90.0 2.69 +V70 N05 RU01 N01 90.0 2.69 +V70 N05 RU01 N02 90.0 2.69 +V70 N05 RU01 N06 180.0 3.12 +V70 N01 RU01 N02 90.0 2.69 +V70 N01 RU01 N06 90.0 2.69 +V70 N02 RU01 N06 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -408,204 +415,186 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -V70 const_21 C08 C01 C11 C31 0.000 0.0 1 -V70 const_24 N03 C01 C11 C25 0.000 0.0 1 -V70 const_159 C11 C01 N03 C12 0.000 0.0 1 -V70 const_sp2_sp2_1 C11 C01 C08 C17 0.000 0.0 1 -V70 const_sp2_sp2_4 N03 C01 C08 N05 0.000 0.0 1 -V70 const_25 C01 C11 C25 C21 0.000 0.0 1 -V70 const_28 C31 C11 C25 H11 0.000 0.0 1 -V70 const_17 C01 C11 C31 C29 0.000 0.0 1 -V70 const_20 C25 C11 C31 H16 0.000 0.0 1 -V70 const_33 N03 C12 C21 C25 0.000 0.0 1 -V70 const_36 H03 C12 C21 H08 0.000 0.0 1 -V70 const_37 C21 C12 N03 C01 0.000 0.0 1 -V70 const_105 C10 C13 C27 C28 0.000 0.0 1 -V70 const_108 C06 C13 C27 H12 0.000 0.0 1 -V70 const_143 C09 C14 C26 C32 0.000 0.0 1 -V70 const_146 C07 C14 C26 H25 0.000 0.0 1 -V70 const_125 C06 C15 C19 N01 0.000 0.0 1 -V70 const_128 H04 C15 C19 H06 0.000 0.0 1 -V70 const_63 C02 C16 C30 C37 0.000 0.0 1 -V70 const_66 C09 C16 C30 H15 0.000 0.0 1 -V70 const_sp2_sp2_9 C08 C17 C29 C31 0.000 0.0 1 -V70 const_12 C33 C17 C29 H14 0.000 0.0 1 -V70 const_129 C08 C17 C33 C34 0.000 0.0 1 -V70 const_132 C29 C17 C33 H18 0.000 0.0 1 -V70 const_75 C02 C18 C35 C37 0.000 0.0 1 -V70 const_78 H05 C18 C35 H20 0.000 0.0 1 -V70 const_123 C15 C19 N01 C10 0.000 0.0 1 -V70 const_95 C05 C20 N06 C04 0.000 0.0 1 -V70 const_59 C03 C02 C16 C09 0.000 0.0 1 -V70 const_62 C18 C02 C16 C30 0.000 0.0 1 -V70 const_161 C16 C02 C18 C35 0.000 0.0 1 -V70 const_164 C03 C02 C18 H05 0.000 0.0 1 -V70 const_39 C16 C02 C03 C07 0.000 0.0 1 -V70 const_42 C18 C02 C03 N04 0.000 0.0 1 -V70 const_29 C12 C21 C25 C11 0.000 0.0 1 -V70 const_32 H08 C21 C25 H11 0.000 0.0 1 -V70 const_137 N05 C22 C34 C33 0.000 0.0 1 -V70 const_140 H09 C22 C34 H19 0.000 0.0 1 -V70 const_141 C34 C22 N05 C08 0.000 0.0 1 -V70 const_83 C04 C23 C24 C05 0.000 0.0 1 -V70 const_86 C28 C23 C24 H10 0.000 0.0 1 -V70 const_113 C04 C23 C28 C27 0.000 0.0 1 -V70 const_116 C24 C23 C28 H13 0.000 0.0 1 -V70 const_147 C14 C26 C32 C38 0.000 0.0 1 -V70 const_150 H25 C26 C32 H17 0.000 0.0 1 -V70 const_109 C13 C27 C28 C23 0.000 0.0 1 -V70 const_112 H12 C27 C28 H13 0.000 0.0 1 -V70 const_13 C17 C29 C31 C11 0.000 0.0 1 -V70 const_16 H14 C29 C31 H16 0.000 0.0 1 -V70 const_67 C16 C30 C37 C35 0.000 0.0 1 -V70 const_70 H15 C30 C37 H22 0.000 0.0 1 -V70 const_43 C02 C03 C07 C14 0.000 0.0 1 -V70 const_46 N04 C03 C07 N02 0.000 0.0 1 -V70 const_151 C26 C32 C38 C36 0.000 0.0 1 -V70 const_154 H17 C32 C38 H23 0.000 0.0 1 -V70 const_133 C17 C33 C34 C22 0.000 0.0 1 -V70 const_136 H18 C33 C34 H19 0.000 0.0 1 -V70 const_71 C18 C35 C37 C30 0.000 0.0 1 -V70 const_74 H20 C35 C37 H22 0.000 0.0 1 -V70 const_155 C09 C36 C38 C32 0.000 0.0 1 -V70 const_158 H21 C36 C38 H23 0.000 0.0 1 -V70 const_79 C10 C04 C23 C28 0.000 0.0 1 -V70 const_82 N06 C04 C23 C24 0.000 0.0 1 -V70 const_165 C23 C04 N06 C20 0.000 0.0 1 -V70 const_97 C23 C04 C10 C13 0.000 0.0 1 -V70 const_100 N06 C04 C10 N01 0.000 0.0 1 -V70 const_91 C24 C05 C20 N06 0.000 0.0 1 -V70 const_94 H01 C05 C20 H07 0.000 0.0 1 -V70 const_87 C20 C05 C24 C23 0.000 0.0 1 -V70 const_90 H01 C05 C24 H10 0.000 0.0 1 -V70 const_117 C15 C06 C13 C10 0.000 0.0 1 -V70 const_120 H02 C06 C13 C27 0.000 0.0 1 -V70 const_167 C13 C06 C15 C19 0.000 0.0 1 -V70 const_170 H02 C06 C15 H04 0.000 0.0 1 -V70 const_47 C03 C07 C14 C09 0.000 0.0 1 -V70 const_50 N02 C07 C14 C26 0.000 0.0 1 -V70 const_sp2_sp2_5 C01 C08 C17 C29 0.000 0.0 1 -V70 const_sp2_sp2_8 N05 C08 C17 C33 0.000 0.0 1 -V70 const_171 C17 C08 N05 C22 0.000 0.0 1 -V70 const_51 C16 C09 C14 C07 0.000 0.0 1 -V70 const_54 C36 C09 C14 C26 0.000 0.0 1 -V70 const_55 C14 C09 C16 C02 0.000 0.0 1 -V70 const_58 C36 C09 C16 C30 0.000 0.0 1 -V70 const_173 C14 C09 C36 C38 0.000 0.0 1 -V70 const_176 C16 C09 C36 H21 0.000 0.0 1 -V70 const_101 C04 C10 C13 C27 0.000 0.0 1 -V70 const_104 N01 C10 C13 C06 0.000 0.0 1 -V70 const_121 C13 C10 N01 C19 0.000 0.0 1 +V70 const_0 C08 C01 C11 C25 180.000 0.0 1 +V70 const_1 C08 C01 N03 C12 180.000 0.0 1 +V70 const_2 C11 C01 C08 C17 0.000 0.0 1 +V70 const_3 C01 C11 C25 C21 0.000 0.0 1 +V70 const_4 C01 C11 C31 C29 0.000 0.0 1 +V70 const_5 N03 C12 C21 C25 0.000 0.0 1 +V70 const_6 C21 C12 N03 C01 0.000 0.0 1 +V70 const_7 C06 C13 C27 C28 180.000 0.0 1 +V70 const_8 C07 C14 C26 C32 180.000 0.0 1 +V70 const_9 C06 C15 C19 N01 0.000 0.0 1 +V70 const_10 C02 C16 C30 C37 0.000 0.0 1 +V70 const_11 C08 C17 C29 C31 0.000 0.0 1 +V70 const_12 C08 C17 C33 C34 0.000 0.0 1 +V70 const_13 C02 C18 C35 C37 0.000 0.0 1 +V70 const_14 C15 C19 N01 C10 0.000 0.0 1 +V70 const_15 C05 C20 N06 C04 0.000 0.0 1 +V70 const_16 C03 C02 C16 C09 0.000 0.0 1 +V70 const_17 C03 C02 C18 C35 180.000 0.0 1 +V70 const_18 C16 C02 C03 N04 180.000 0.0 1 +V70 const_19 C12 C21 C25 C11 0.000 0.0 1 +V70 const_20 N05 C22 C34 C33 0.000 0.0 1 +V70 const_21 C34 C22 N05 C08 0.000 0.0 1 +V70 const_22 C04 C23 C24 C05 0.000 0.0 1 +V70 const_23 C04 C23 C28 C27 0.000 0.0 1 +V70 const_24 C14 C26 C32 C38 0.000 0.0 1 +V70 const_25 C13 C27 C28 C23 0.000 0.0 1 +V70 const_26 C17 C29 C31 C11 0.000 0.0 1 +V70 const_27 C16 C30 C37 C35 0.000 0.0 1 +V70 const_28 N04 C03 C07 N02 0.000 0.0 1 +V70 const_29 C26 C32 C38 C36 0.000 0.0 1 +V70 const_30 C17 C33 C34 C22 0.000 0.0 1 +V70 const_31 C18 C35 C37 C30 0.000 0.0 1 +V70 const_32 C09 C36 C38 C32 0.000 0.0 1 +V70 const_33 C10 C04 C23 C24 180.000 0.0 1 +V70 const_34 C10 C04 N06 C20 180.000 0.0 1 +V70 const_35 C23 C04 C10 C13 0.000 0.0 1 +V70 const_36 C24 C05 C20 N06 0.000 0.0 1 +V70 const_37 C20 C05 C24 C23 0.000 0.0 1 +V70 const_38 C15 C06 C13 C10 0.000 0.0 1 +V70 const_39 C13 C06 C15 C19 0.000 0.0 1 +V70 const_40 N02 C07 C14 C09 180.000 0.0 1 +V70 const_41 C01 C08 C17 C29 0.000 0.0 1 +V70 const_42 C01 C08 N05 C22 180.000 0.0 1 +V70 const_43 C16 C09 C14 C07 0.000 0.0 1 +V70 const_44 C14 C09 C16 C02 0.000 0.0 1 +V70 const_45 C14 C09 C36 C38 0.000 0.0 1 +V70 const_46 C04 C10 C13 C06 180.000 0.0 1 +V70 const_47 C04 C10 N01 C19 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -V70 plan-1 C01 0.020 -V70 plan-1 C08 0.020 -V70 plan-1 C11 0.020 -V70 plan-1 C12 0.020 -V70 plan-1 C21 0.020 -V70 plan-1 C25 0.020 -V70 plan-1 C31 0.020 -V70 plan-1 H03 0.020 -V70 plan-1 H08 0.020 -V70 plan-1 H11 0.020 -V70 plan-1 N03 0.020 -V70 plan-2 C01 0.020 -V70 plan-2 C08 0.020 -V70 plan-2 C11 0.020 -V70 plan-2 C17 0.020 -V70 plan-2 C25 0.020 -V70 plan-2 C29 0.020 -V70 plan-2 C31 0.020 -V70 plan-2 C33 0.020 -V70 plan-2 H14 0.020 -V70 plan-2 H16 0.020 -V70 plan-2 N03 0.020 -V70 plan-2 N05 0.020 -V70 plan-3 C04 0.020 -V70 plan-3 C06 0.020 -V70 plan-3 C10 0.020 -V70 plan-3 C13 0.020 -V70 plan-3 C15 0.020 -V70 plan-3 C19 0.020 -V70 plan-3 C27 0.020 -V70 plan-3 H02 0.020 -V70 plan-3 H04 0.020 -V70 plan-3 H06 0.020 -V70 plan-3 N01 0.020 -V70 plan-4 C04 0.020 -V70 plan-4 C06 0.020 -V70 plan-4 C10 0.020 -V70 plan-4 C13 0.020 -V70 plan-4 C23 0.020 -V70 plan-4 C24 0.020 -V70 plan-4 C27 0.020 -V70 plan-4 C28 0.020 -V70 plan-4 H12 0.020 -V70 plan-4 H13 0.020 -V70 plan-4 N01 0.020 -V70 plan-4 N06 0.020 -V70 plan-5 C02 0.020 -V70 plan-5 C03 0.020 -V70 plan-5 C07 0.020 -V70 plan-5 C09 0.020 -V70 plan-5 C14 0.020 -V70 plan-5 C16 0.020 -V70 plan-5 C18 0.020 -V70 plan-5 C26 0.020 -V70 plan-5 C30 0.020 -V70 plan-5 C36 0.020 -V70 plan-5 N02 0.020 -V70 plan-5 N04 0.020 -V70 plan-6 C07 0.020 -V70 plan-6 C09 0.020 -V70 plan-6 C14 0.020 -V70 plan-6 C16 0.020 -V70 plan-6 C26 0.020 -V70 plan-6 C32 0.020 -V70 plan-6 C36 0.020 -V70 plan-6 C38 0.020 -V70 plan-6 H17 0.020 -V70 plan-6 H21 0.020 -V70 plan-6 H23 0.020 -V70 plan-6 H25 0.020 -V70 plan-7 C02 0.020 -V70 plan-7 C03 0.020 -V70 plan-7 C09 0.020 -V70 plan-7 C16 0.020 -V70 plan-7 C18 0.020 -V70 plan-7 C30 0.020 -V70 plan-7 C35 0.020 -V70 plan-7 C37 0.020 -V70 plan-7 H05 0.020 -V70 plan-7 H15 0.020 -V70 plan-7 H20 0.020 -V70 plan-7 H22 0.020 -V70 plan-8 C01 0.020 -V70 plan-8 C08 0.020 -V70 plan-8 C17 0.020 -V70 plan-8 C22 0.020 -V70 plan-8 C29 0.020 -V70 plan-8 C33 0.020 -V70 plan-8 C34 0.020 -V70 plan-8 H09 0.020 -V70 plan-8 H18 0.020 -V70 plan-8 H19 0.020 -V70 plan-8 N05 0.020 -V70 plan-9 C04 0.020 -V70 plan-9 C05 0.020 -V70 plan-9 C10 0.020 -V70 plan-9 C20 0.020 -V70 plan-9 C23 0.020 -V70 plan-9 C24 0.020 -V70 plan-9 C28 0.020 -V70 plan-9 H01 0.020 -V70 plan-9 H07 0.020 -V70 plan-9 H10 0.020 -V70 plan-9 N06 0.020 +V70 plan-10 RU01 0.060 +V70 plan-10 N01 0.060 +V70 plan-10 C10 0.060 +V70 plan-10 C19 0.060 +V70 plan-11 RU01 0.060 +V70 plan-11 N02 0.060 +V70 plan-11 C07 0.060 +V70 plan-12 RU01 0.060 +V70 plan-12 N03 0.060 +V70 plan-12 C01 0.060 +V70 plan-12 C12 0.060 +V70 plan-13 RU01 0.060 +V70 plan-13 N04 0.060 +V70 plan-13 C03 0.060 +V70 plan-14 RU01 0.060 +V70 plan-14 N05 0.060 +V70 plan-14 C08 0.060 +V70 plan-14 C22 0.060 +V70 plan-15 RU01 0.060 +V70 plan-15 N06 0.060 +V70 plan-15 C04 0.060 +V70 plan-15 C20 0.060 +V70 plan-1 C01 0.020 +V70 plan-1 C08 0.020 +V70 plan-1 C11 0.020 +V70 plan-1 C12 0.020 +V70 plan-1 C21 0.020 +V70 plan-1 C25 0.020 +V70 plan-1 C31 0.020 +V70 plan-1 H03 0.020 +V70 plan-1 H08 0.020 +V70 plan-1 H11 0.020 +V70 plan-1 N03 0.020 +V70 plan-2 C01 0.020 +V70 plan-2 C08 0.020 +V70 plan-2 C11 0.020 +V70 plan-2 C17 0.020 +V70 plan-2 C25 0.020 +V70 plan-2 C29 0.020 +V70 plan-2 C31 0.020 +V70 plan-2 C33 0.020 +V70 plan-2 H14 0.020 +V70 plan-2 H16 0.020 +V70 plan-2 N03 0.020 +V70 plan-2 N05 0.020 +V70 plan-3 C04 0.020 +V70 plan-3 C06 0.020 +V70 plan-3 C10 0.020 +V70 plan-3 C13 0.020 +V70 plan-3 C15 0.020 +V70 plan-3 C19 0.020 +V70 plan-3 C27 0.020 +V70 plan-3 H02 0.020 +V70 plan-3 H04 0.020 +V70 plan-3 H06 0.020 +V70 plan-3 N01 0.020 +V70 plan-4 C04 0.020 +V70 plan-4 C06 0.020 +V70 plan-4 C10 0.020 +V70 plan-4 C13 0.020 +V70 plan-4 C23 0.020 +V70 plan-4 C24 0.020 +V70 plan-4 C27 0.020 +V70 plan-4 C28 0.020 +V70 plan-4 H12 0.020 +V70 plan-4 H13 0.020 +V70 plan-4 N01 0.020 +V70 plan-4 N06 0.020 +V70 plan-5 C02 0.020 +V70 plan-5 C03 0.020 +V70 plan-5 C07 0.020 +V70 plan-5 C09 0.020 +V70 plan-5 C14 0.020 +V70 plan-5 C16 0.020 +V70 plan-5 C18 0.020 +V70 plan-5 C26 0.020 +V70 plan-5 C30 0.020 +V70 plan-5 C36 0.020 +V70 plan-5 N02 0.020 +V70 plan-5 N04 0.020 +V70 plan-6 C07 0.020 +V70 plan-6 C09 0.020 +V70 plan-6 C14 0.020 +V70 plan-6 C16 0.020 +V70 plan-6 C26 0.020 +V70 plan-6 C32 0.020 +V70 plan-6 C36 0.020 +V70 plan-6 C38 0.020 +V70 plan-6 H17 0.020 +V70 plan-6 H21 0.020 +V70 plan-6 H23 0.020 +V70 plan-6 H25 0.020 +V70 plan-7 C02 0.020 +V70 plan-7 C03 0.020 +V70 plan-7 C09 0.020 +V70 plan-7 C16 0.020 +V70 plan-7 C18 0.020 +V70 plan-7 C30 0.020 +V70 plan-7 C35 0.020 +V70 plan-7 C37 0.020 +V70 plan-7 H05 0.020 +V70 plan-7 H15 0.020 +V70 plan-7 H20 0.020 +V70 plan-7 H22 0.020 +V70 plan-8 C01 0.020 +V70 plan-8 C08 0.020 +V70 plan-8 C17 0.020 +V70 plan-8 C22 0.020 +V70 plan-8 C29 0.020 +V70 plan-8 C33 0.020 +V70 plan-8 C34 0.020 +V70 plan-8 H09 0.020 +V70 plan-8 H18 0.020 +V70 plan-8 H19 0.020 +V70 plan-8 N05 0.020 +V70 plan-9 C04 0.020 +V70 plan-9 C05 0.020 +V70 plan-9 C10 0.020 +V70 plan-9 C20 0.020 +V70 plan-9 C23 0.020 +V70 plan-9 C24 0.020 +V70 plan-9 C28 0.020 +V70 plan-9 H01 0.020 +V70 plan-9 H07 0.020 +V70 plan-9 H10 0.020 +V70 plan-9 N06 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -672,14 +661,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -V70 acedrg 289 "dictionary generator" -V70 acedrg_database 12 "data source" -V70 rdkit 2019.09.1 "Chemoinformatics tool" -V70 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -V70 servalcat 0.4.62 'optimization tool' +V70 acedrg 311 'dictionary generator' +V70 'acedrg_database' 12 'data source' +V70 rdkit 2019.09.1 'Chemoinformatics tool' +V70 servalcat 0.4.93 'optimization tool' +V70 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/V79.cif b/v/V79.cif new file mode 100644 index 0000000000..bb7af8583d --- /dev/null +++ b/v/V79.cif @@ -0,0 +1,627 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V79 V79 . NON-POLYMER 75 44 . + +data_comp_V79 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V79 CU1 CU1 CU CU 2.00 169.719 182.021 155.987 +V79 C14 C14 C CR5 0 172.228 179.211 154.007 +V79 C18 C18 C C2 0 171.677 175.936 153.503 +V79 C24 C24 C CR5 0 168.635 185.715 157.713 +V79 C29 C29 C CH3 0 167.596 185.140 160.030 +V79 C11 C11 C CR5 0 172.080 183.019 154.418 +V79 C13 C13 C CR5 0 171.876 180.478 154.460 +V79 C01 C01 C CH3 0 173.975 184.135 153.005 +V79 C02 C02 C CH1 0 172.804 184.303 153.998 +V79 C03 C03 C CH1 0 171.571 185.132 153.579 +V79 C04 C04 C CH2 0 170.948 184.951 152.175 +V79 C05 C05 C CH2 0 171.361 185.945 151.087 +V79 C06 C06 C C 0 170.693 187.305 151.197 +V79 O07 O07 O O 0 169.583 187.460 150.646 +V79 O08 O08 O OC -1 171.287 188.200 151.834 +V79 C09 C09 C CR5 0 170.594 184.679 154.668 +V79 N10 N10 N NRD5 1 170.858 183.350 154.966 +V79 C12 C12 C C1 0 172.593 181.715 154.302 +V79 C15 C15 C CH3 0 173.437 178.874 153.178 +V79 C16 C16 C CR5 0 171.211 178.309 154.426 +V79 C17 C17 C C1 0 171.047 176.841 154.219 +V79 C19 C19 C CR5 0 170.321 179.089 155.161 +V79 N20 N20 N NRD5 -1 170.728 180.417 155.169 +V79 N22 N22 N NRD5 -1 168.787 183.622 156.888 +V79 C23 C23 C CR5 0 168.919 184.936 156.533 +V79 C25 C25 C C 0 168.528 187.166 158.062 +V79 O26 O26 O O 0 167.981 187.957 157.268 +V79 O27 O27 O OC -1 169.110 187.579 159.094 +V79 C28 C28 C CR5 0 168.125 184.793 158.663 +V79 C30 C30 C CR5 0 168.259 183.525 158.129 +V79 C31 C31 C C1 0 167.904 182.298 158.719 +V79 C32 C32 C C 0 169.549 185.399 155.255 +V79 C33 C33 C CH2 0 169.065 186.737 154.672 +V79 C34 C34 C C 0 169.945 187.963 154.918 +V79 O35 O35 O O 0 169.682 189.005 154.280 +V79 O36 O36 O OC -1 170.883 187.877 155.742 +V79 N37 N37 N NRD5 1 168.685 180.684 157.105 +V79 C38 C38 C CR5 0 167.943 181.005 158.186 +V79 C39 C39 C CR5 0 167.205 179.903 158.569 +V79 C40 C40 C CH2 0 166.220 179.839 159.709 +V79 C41 C41 C CH3 0 164.812 180.244 159.292 +V79 C42 C42 C CR5 0 167.548 178.878 157.732 +V79 C43 C43 C CH3 0 166.999 177.476 157.795 +V79 C44 C44 C CR5 0 168.441 179.379 156.818 +V79 C45 C45 C C1 0 169.123 178.696 155.803 +V79 H1 H1 H H 0 171.410 175.032 153.554 +V79 H2 H2 H H 0 172.374 176.185 152.921 +V79 H3 H3 H H 0 167.051 184.416 160.374 +V79 H4 H4 H H 0 167.046 185.939 159.980 +V79 H5 H5 H H 0 168.338 185.299 160.635 +V79 H6 H6 H H 0 174.715 183.676 153.443 +V79 H7 H7 H H 0 174.277 185.010 152.699 +V79 H8 H8 H H 0 173.687 183.609 152.237 +V79 H33 H33 H H 0 173.210 184.727 154.801 +V79 H34 H34 H H 0 171.811 186.088 153.698 +V79 H9 H9 H H 0 169.968 185.000 152.268 +V79 H10 H10 H H 0 171.156 184.042 151.854 +V79 H11 H11 H H 0 171.141 185.562 150.210 +V79 H12 H12 H H 0 172.334 186.071 151.116 +V79 H14 H14 H H 0 173.524 181.632 154.172 +V79 H15 H15 H H 0 173.772 177.999 153.431 +V79 H16 H16 H H 0 174.136 179.531 153.324 +V79 H17 H17 H H 0 173.194 178.866 152.238 +V79 H18 H18 H H 0 170.348 176.446 154.716 +V79 H20 H20 H H 0 167.640 182.335 159.627 +V79 H21 H21 H H 0 168.949 186.638 153.710 +V79 H22 H22 H H 0 168.176 186.924 155.017 +V79 H24 H24 H H 0 166.520 180.437 160.431 +V79 H25 H25 H H 0 166.194 178.927 160.077 +V79 H26 H26 H H 0 164.215 180.187 160.060 +V79 H27 H27 H H 0 164.495 179.646 158.590 +V79 H28 H28 H H 0 164.822 181.160 158.957 +V79 H29 H29 H H 0 167.060 177.141 158.704 +V79 H30 H30 H H 0 167.505 176.890 157.211 +V79 H31 H31 H H 0 166.069 177.479 157.516 +V79 H32 H32 H H 0 168.711 177.911 155.470 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V79 C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +V79 C18 C(CC[5a]H)(H)2 +V79 C24 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>} +V79 C29 C(C[5a]C[5a]2)(H)3 +V79 C11 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]H){1|C<3>,1|C<4>,1|H<1>} +V79 C13 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]H){2|C<3>} +V79 C01 C(C[5]C[5]2H)(H)3 +V79 C02 C[5](C[5]C[5]CH)(C[5]N[5]C)(CH3)(H){1|C<3>} +V79 C03 C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>} +V79 C04 C(C[5]C[5]2H)(CCHH)(H)2 +V79 C05 C(CC[5]HH)(COO)(H)2 +V79 C06 C(CCHH)(O)2 +V79 O07 O(CCO) +V79 O08 O(CCO) +V79 C09 C[5](C[5]C[5]CH)(N[5]C[5])(CC[5a]C){1|C<3>,1|C<4>,1|H<1>} +V79 N10 N[5](C[5]C[5]C)2{2|C<4>,2|H<1>} +V79 C12 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H) +V79 C15 C(C[5a]C[5a]2)(H)3 +V79 C16 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCH){1|C<3>} +V79 C17 C(C[5a]C[5a]2)(CHH)(H) +V79 C19 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +V79 N20 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +V79 N22 N[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>} +V79 C23 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5]C){1|C<3>,1|C<4>} +V79 C25 C(C[5a]C[5a]2)(O)2 +V79 O26 O(CC[5a]O) +V79 O27 O(CC[5a]O) +V79 C28 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +V79 C30 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){2|C<3>} +V79 C31 C(C[5a]C[5a]N[5a])2(H) +V79 C32 C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH) +V79 C33 C(CC[5a]C[5])(COO)(H)2 +V79 C34 C(CCHH)(O)2 +V79 O35 O(CCO) +V79 O36 O(CCO) +V79 N37 N[5a](C[5a]C[5a]C)2{2|C<4>} +V79 C38 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +V79 C39 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>} +V79 C40 C(C[5a]C[5a]2)(CH3)(H)2 +V79 C41 C(CC[5a]HH)(H)3 +V79 C42 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +V79 C43 C(C[5a]C[5a]2)(H)3 +V79 C44 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +V79 C45 C(C[5a]C[5a]N[5a])2(H) +V79 H1 H(CCH) +V79 H2 H(CCH) +V79 H3 H(CC[5a]HH) +V79 H4 H(CC[5a]HH) +V79 H5 H(CC[5a]HH) +V79 H6 H(CC[5]HH) +V79 H7 H(CC[5]HH) +V79 H8 H(CC[5]HH) +V79 H33 H(C[5]C[5]2C) +V79 H34 H(C[5]C[5]2C) +V79 H9 H(CC[5]CH) +V79 H10 H(CC[5]CH) +V79 H11 H(CCCH) +V79 H12 H(CCCH) +V79 H14 H(CC[5a]C[5]) +V79 H15 H(CC[5a]HH) +V79 H16 H(CC[5a]HH) +V79 H17 H(CC[5a]HH) +V79 H18 H(CC[5a]C) +V79 H20 H(CC[5a]2) +V79 H21 H(CCCH) +V79 H22 H(CCCH) +V79 H24 H(CC[5a]CH) +V79 H25 H(CC[5a]CH) +V79 H26 H(CCHH) +V79 H27 H(CCHH) +V79 H28 H(CCHH) +V79 H29 H(CC[5a]HH) +V79 H30 H(CC[5a]HH) 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1.435 0.0190 1.435 0.0190 +V79 C03 C09 SINGLE n 1.518 0.0114 1.518 0.0114 +V79 C14 C13 DOUBLE y 1.379 0.0175 1.379 0.0175 +V79 C14 C16 SINGLE y 1.401 0.0200 1.401 0.0200 +V79 C11 N10 SINGLE n 1.365 0.0200 1.365 0.0200 +V79 C18 C17 DOUBLE n 1.306 0.0200 1.306 0.0200 +V79 C13 N20 SINGLE y 1.350 0.0200 1.350 0.0200 +V79 C09 N10 DOUBLE n 1.357 0.0200 1.357 0.0200 +V79 C09 C32 SINGLE n 1.347 0.0200 1.347 0.0200 +V79 C34 O35 DOUBLE n 1.250 0.0156 1.250 0.0156 +V79 C16 C17 SINGLE n 1.456 0.0200 1.456 0.0200 +V79 C16 C19 DOUBLE y 1.388 0.0111 1.388 0.0111 +V79 C33 C34 SINGLE n 1.524 0.0124 1.524 0.0124 +V79 C32 C33 SINGLE n 1.517 0.0158 1.517 0.0158 +V79 C34 O36 SINGLE n 1.250 0.0156 1.250 0.0156 +V79 C19 N20 SINGLE y 1.388 0.0142 1.388 0.0142 +V79 C23 C32 DOUBLE n 1.454 0.0200 1.454 0.0200 +V79 C19 C45 SINGLE n 1.407 0.0200 1.407 0.0200 +V79 N22 C23 SINGLE y 1.349 0.0200 1.349 0.0200 +V79 C24 C23 SINGLE y 1.394 0.0192 1.394 0.0192 +V79 C25 O26 DOUBLE n 1.252 0.0174 1.252 0.0174 +V79 C44 C45 DOUBLE n 1.393 0.0200 1.393 0.0200 +V79 N22 C30 SINGLE y 1.350 0.0200 1.350 0.0200 +V79 C24 C25 SINGLE n 1.486 0.0107 1.486 0.0107 +V79 C24 C28 DOUBLE y 1.415 0.0100 1.415 0.0100 +V79 N37 C44 SINGLE y 1.350 0.0200 1.350 0.0200 +V79 N37 C38 DOUBLE y 1.350 0.0200 1.350 0.0200 +V79 C25 O27 SINGLE n 1.252 0.0174 1.252 0.0174 +V79 C42 C44 SINGLE y 1.361 0.0165 1.361 0.0165 +V79 C28 C30 SINGLE y 1.379 0.0175 1.379 0.0175 +V79 C30 C31 DOUBLE n 1.393 0.0200 1.393 0.0200 +V79 C29 C28 SINGLE n 1.500 0.0100 1.500 0.0100 +V79 C31 C38 SINGLE n 1.393 0.0200 1.393 0.0200 +V79 C38 C39 SINGLE y 1.374 0.0147 1.374 0.0147 +V79 C42 C43 SINGLE n 1.501 0.0106 1.501 0.0106 +V79 C39 C42 DOUBLE y 1.361 0.0149 1.361 0.0149 +V79 C39 C40 SINGLE n 1.502 0.0103 1.502 0.0103 +V79 C40 C41 SINGLE n 1.522 0.0170 1.522 0.0170 +V79 C18 H1 SINGLE n 1.085 0.0150 0.943 0.0100 +V79 C18 H2 SINGLE n 1.085 0.0150 0.943 0.0100 +V79 C29 H3 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C29 H4 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C29 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C41 H27 SINGLE n 1.092 0.0100 0.975 0.0134 +V79 C41 H28 SINGLE n 1.092 0.0100 0.975 0.0134 +V79 C43 H29 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C43 H30 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C43 H31 SINGLE n 1.092 0.0100 0.971 0.0135 +V79 C45 H32 SINGLE n 1.085 0.0150 0.948 0.0107 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +V79 CU1 N10 C11 125.6290 5.0 +V79 CU1 N10 C09 125.6290 5.0 +V79 CU1 N20 C13 127.1020 5.0 +V79 CU1 N20 C19 127.1020 5.0 +V79 CU1 N22 C23 127.1020 5.0 +V79 CU1 N22 C30 127.1020 5.0 +V79 CU1 N37 C44 127.3755 5.0 +V79 CU1 N37 C38 127.3755 5.0 +V79 C15 C14 C13 126.778 1.50 +V79 C15 C14 C16 125.036 3.00 +V79 C13 C14 C16 108.186 3.00 +V79 C17 C18 H1 119.970 1.50 +V79 C17 C18 H2 119.970 1.50 +V79 H1 C18 H2 120.061 1.50 +V79 C23 C24 C25 128.419 3.00 +V79 C23 C24 C28 107.432 3.00 +V79 C25 C24 C28 124.148 3.00 +V79 C28 C29 H3 109.572 1.50 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+V79 H9 C04 H10 107.711 1.50 +V79 C04 C05 C06 113.560 3.00 +V79 C04 C05 H11 108.907 1.50 +V79 C04 C05 H12 108.907 1.50 +V79 C06 C05 H11 108.600 1.50 +V79 C06 C05 H12 108.600 1.50 +V79 H11 C05 H12 107.539 1.50 +V79 O07 C06 C05 118.035 1.95 +V79 O07 C06 O08 123.930 1.82 +V79 C05 C06 O08 118.035 1.95 +V79 C03 C09 N10 111.833 1.78 +V79 C03 C09 C32 124.895 3.00 +V79 N10 C09 C32 123.272 1.50 +V79 C11 N10 C09 108.742 1.50 +V79 C11 C12 C13 126.280 3.00 +V79 C11 C12 H14 116.721 1.50 +V79 C13 C12 H14 116.999 3.00 +V79 C14 C15 H15 109.572 1.50 +V79 C14 C15 H16 109.572 1.50 +V79 C14 C15 H17 109.572 1.50 +V79 H15 C15 H16 109.322 1.87 +V79 H15 C15 H17 109.322 1.87 +V79 H16 C15 H17 109.322 1.87 +V79 C14 C16 C17 125.770 3.00 +V79 C14 C16 C19 107.432 3.00 +V79 C17 C16 C19 126.798 3.00 +V79 C18 C17 C16 127.109 3.00 +V79 C18 C17 H18 116.872 2.59 +V79 C16 C17 H18 116.019 1.61 +V79 C16 C19 N20 109.294 2.29 +V79 C16 C19 C45 128.949 3.00 +V79 N20 C19 C45 121.757 3.00 +V79 C13 N20 C19 105.796 3.00 +V79 C23 N22 C30 105.796 3.00 +V79 C32 C23 N22 126.984 1.50 +V79 C32 C23 C24 123.722 3.00 +V79 N22 C23 C24 109.294 2.29 +V79 O26 C25 C24 117.944 1.50 +V79 O26 C25 O27 124.111 2.64 +V79 C24 C25 O27 117.942 1.50 +V79 C24 C28 C30 108.186 3.00 +V79 C24 C28 C29 125.420 1.50 +V79 C30 C28 C29 126.394 1.50 +V79 N22 C30 C28 109.291 1.50 +V79 N22 C30 C31 122.477 3.00 +V79 C28 C30 C31 128.232 3.00 +V79 C30 C31 C38 124.237 3.00 +V79 C30 C31 H20 117.882 3.00 +V79 C38 C31 H20 117.882 3.00 +V79 C09 C32 C33 120.337 3.00 +V79 C09 C32 C23 123.213 3.00 +V79 C33 C32 C23 116.451 3.00 +V79 C34 C33 C32 110.957 3.00 +V79 C34 C33 H21 108.135 1.50 +V79 C34 C33 H22 108.135 1.50 +V79 C32 C33 H21 108.695 1.50 +V79 C32 C33 H22 108.695 1.50 +V79 H21 C33 H22 107.787 3.00 +V79 O35 C34 C33 118.100 1.82 +V79 O35 C34 O36 123.799 1.82 +V79 C33 C34 O36 118.100 1.82 +V79 C44 N37 C38 105.249 3.00 +V79 N37 C38 C31 122.751 3.00 +V79 N37 C38 C39 108.743 1.50 +V79 C31 C38 C39 128.506 3.00 +V79 C38 C39 C42 108.632 3.00 +V79 C38 C39 C40 125.476 3.00 +V79 C42 C39 C40 125.891 1.50 +V79 C39 C40 C41 112.705 1.50 +V79 C39 C40 H24 109.068 1.50 +V79 C39 C40 H25 109.068 1.50 +V79 C41 C40 H24 108.996 1.50 +V79 C41 C40 H25 108.996 1.50 +V79 H24 C40 H25 107.849 1.50 +V79 C40 C41 H26 109.532 1.50 +V79 C40 C41 H27 109.532 1.50 +V79 C40 C41 H28 109.532 1.50 +V79 H26 C41 H27 109.323 2.47 +V79 H26 C41 H28 109.323 2.47 +V79 H27 C41 H28 109.323 2.47 +V79 C44 C42 C43 126.624 1.50 +V79 C44 C42 C39 108.632 3.00 +V79 C43 C42 C39 124.744 3.00 +V79 C42 C43 H29 109.572 1.50 +V79 C42 C43 H30 109.572 1.50 +V79 C42 C43 H31 109.572 1.50 +V79 H29 C43 H30 109.322 1.87 +V79 H29 C43 H31 109.322 1.87 +V79 H30 C43 H31 109.322 1.87 +V79 C45 C44 N37 122.751 3.00 +V79 C45 C44 C42 128.506 3.00 +V79 N37 C44 C42 108.743 1.50 +V79 C19 C45 C44 124.237 3.00 +V79 C19 C45 H32 117.882 3.00 +V79 C44 C45 H32 117.882 3.00 +V79 N10 CU1 N20 90.1 5.84 +V79 N10 CU1 N22 90.1 5.84 +V79 N10 CU1 N37 180.0 9.61 +V79 N20 CU1 N22 180.0 9.61 +V79 N20 CU1 N37 90.1 5.84 +V79 N22 CU1 N37 90.1 5.84 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V79 sp2_sp3_1 C13 C14 C15 H15 150.000 20.0 6 +V79 const_0 C15 C14 C16 C17 0.000 0.0 1 +V79 const_1 C12 C13 C14 C15 0.000 0.0 1 +V79 sp2_sp3_2 O07 C06 C05 C04 120.000 20.0 6 +V79 sp2_sp2_1 C32 C09 N10 C11 180.000 5.0 1 +V79 sp2_sp2_2 C03 C09 C32 C33 180.000 5.0 2 +V79 sp2_sp2_3 C14 C16 C17 C18 180.000 5.0 2 +V79 const_2 C17 C16 C19 C45 0.000 0.0 1 +V79 sp2_sp2_4 C16 C17 C18 H1 180.000 5.0 2 +V79 const_3 C45 C19 N20 C13 180.000 0.0 1 +V79 sp2_sp2_5 C16 C19 C45 C44 180.000 5.0 2 +V79 const_4 C32 C23 N22 C30 180.000 0.0 1 +V79 const_5 C31 C30 N22 C23 180.000 0.0 1 +V79 sp2_sp2_6 N22 C23 C32 C33 0.000 5.0 2 +V79 const_6 C29 C28 C30 C31 0.000 0.0 1 +V79 sp2_sp2_7 N22 C30 C31 C38 0.000 5.0 2 +V79 sp2_sp2_8 C30 C31 C38 N37 0.000 5.0 2 +V79 const_7 C32 C23 C24 C25 0.000 0.0 1 +V79 sp2_sp2_9 C23 C24 C25 O26 180.000 5.0 2 +V79 const_8 C25 C24 C28 C29 0.000 0.0 1 +V79 sp2_sp3_3 C09 C32 C33 C34 120.000 20.0 6 +V79 sp2_sp3_4 O35 C34 C33 C32 120.000 20.0 6 +V79 const_9 C31 C38 N37 C44 180.000 0.0 1 +V79 const_10 C45 C44 N37 C38 180.000 0.0 1 +V79 const_11 C31 C38 C39 C40 0.000 0.0 1 +V79 sp2_sp3_5 C38 C39 C40 C41 -90.000 20.0 6 +V79 const_12 C40 C39 C42 C43 0.000 0.0 1 +V79 sp3_sp3_1 C39 C40 C41 H26 180.000 10.0 3 +V79 sp2_sp3_6 C24 C28 C29 H3 150.000 20.0 6 +V79 sp2_sp3_7 C44 C42 C43 H29 150.000 20.0 6 +V79 const_13 C43 C42 C44 C45 0.000 0.0 1 +V79 sp2_sp2_10 N37 C44 C45 C19 0.000 5.0 2 +V79 sp2_sp2_11 C12 C11 N10 C09 180.000 5.0 1 +V79 sp2_sp2_12 C02 C11 C12 C13 180.000 5.0 2 +V79 sp2_sp3_8 C12 C11 C02 C01 -60.000 20.0 6 +V79 sp2_sp2_13 C11 C12 C13 C14 180.000 5.0 2 +V79 const_14 C12 C13 N20 C19 180.000 0.0 1 +V79 sp3_sp3_2 H6 C01 C02 C03 180.000 10.0 3 +V79 sp3_sp3_3 C01 C02 C03 C04 -60.000 10.0 3 +V79 sp2_sp3_9 C32 C09 C03 C04 -60.000 20.0 6 +V79 sp3_sp3_4 C02 C03 C04 C05 180.000 10.0 3 +V79 sp3_sp3_5 C03 C04 C05 C06 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +V79 chir_1 C02 C11 C03 C01 positive +V79 chir_2 C03 C09 C02 C04 negative + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V79 plan-15 CU1 0.060 +V79 plan-15 N10 0.060 +V79 plan-15 C11 0.060 +V79 plan-15 C09 0.060 +V79 plan-16 CU1 0.060 +V79 plan-16 N20 0.060 +V79 plan-16 C13 0.060 +V79 plan-16 C19 0.060 +V79 plan-17 CU1 0.060 +V79 plan-17 N22 0.060 +V79 plan-17 C23 0.060 +V79 plan-17 C30 0.060 +V79 plan-18 CU1 0.060 +V79 plan-18 N37 0.060 +V79 plan-18 C44 0.060 +V79 plan-18 C38 0.060 +V79 plan-1 C12 0.020 +V79 plan-1 C13 0.020 +V79 plan-1 C14 0.020 +V79 plan-1 C15 0.020 +V79 plan-1 C16 0.020 +V79 plan-1 C17 0.020 +V79 plan-1 C19 0.020 +V79 plan-1 C45 0.020 +V79 plan-1 N20 0.020 +V79 plan-2 C23 0.020 +V79 plan-2 C24 0.020 +V79 plan-2 C25 0.020 +V79 plan-2 C28 0.020 +V79 plan-2 C29 0.020 +V79 plan-2 C30 0.020 +V79 plan-2 C31 0.020 +V79 plan-2 C32 0.020 +V79 plan-2 N22 0.020 +V79 plan-3 C31 0.020 +V79 plan-3 C38 0.020 +V79 plan-3 C39 0.020 +V79 plan-3 C40 0.020 +V79 plan-3 C42 0.020 +V79 plan-3 C43 0.020 +V79 plan-3 C44 0.020 +V79 plan-3 C45 0.020 +V79 plan-3 N37 0.020 +V79 plan-4 C17 0.020 +V79 plan-4 C18 0.020 +V79 plan-4 H1 0.020 +V79 plan-4 H2 0.020 +V79 plan-5 C02 0.020 +V79 plan-5 C11 0.020 +V79 plan-5 C12 0.020 +V79 plan-5 N10 0.020 +V79 plan-6 C05 0.020 +V79 plan-6 C06 0.020 +V79 plan-6 O07 0.020 +V79 plan-6 O08 0.020 +V79 plan-7 C03 0.020 +V79 plan-7 C09 0.020 +V79 plan-7 C32 0.020 +V79 plan-7 N10 0.020 +V79 plan-8 C11 0.020 +V79 plan-8 C12 0.020 +V79 plan-8 C13 0.020 +V79 plan-8 H14 0.020 +V79 plan-9 C16 0.020 +V79 plan-9 C17 0.020 +V79 plan-9 C18 0.020 +V79 plan-9 H18 0.020 +V79 plan-10 C24 0.020 +V79 plan-10 C25 0.020 +V79 plan-10 O26 0.020 +V79 plan-10 O27 0.020 +V79 plan-11 C30 0.020 +V79 plan-11 C31 0.020 +V79 plan-11 C38 0.020 +V79 plan-11 H20 0.020 +V79 plan-12 C09 0.020 +V79 plan-12 C23 0.020 +V79 plan-12 C32 0.020 +V79 plan-12 C33 0.020 +V79 plan-13 C33 0.020 +V79 plan-13 C34 0.020 +V79 plan-13 O35 0.020 +V79 plan-13 O36 0.020 +V79 plan-14 C19 0.020 +V79 plan-14 C44 0.020 +V79 plan-14 C45 0.020 +V79 plan-14 H32 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V79 ring-1 C14 YES +V79 ring-1 C13 YES +V79 ring-1 C16 YES +V79 ring-1 C19 YES +V79 ring-1 N20 YES +V79 ring-2 C11 NO +V79 ring-2 C02 NO +V79 ring-2 C03 NO +V79 ring-2 C09 NO +V79 ring-2 N10 NO +V79 ring-3 C24 YES +V79 ring-3 N22 YES +V79 ring-3 C23 YES +V79 ring-3 C28 YES +V79 ring-3 C30 YES +V79 ring-4 N37 YES +V79 ring-4 C38 YES +V79 ring-4 C39 YES +V79 ring-4 C42 YES +V79 ring-4 C44 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V79 acedrg 311 'dictionary generator' +V79 'acedrg_database' 12 'data source' +V79 rdkit 2019.09.1 'Chemoinformatics tool' +V79 servalcat 0.4.93 'optimization tool' +V79 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/V7F.cif b/v/V7F.cif new file mode 100644 index 0000000000..6abc72946f --- /dev/null +++ b/v/V7F.cif @@ -0,0 +1,682 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +V7F V7F "ruthenium polypyridyl complex (lambda enantiomer)" NON-POLYMER 70 44 . + +data_comp_V7F +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +V7F RU01 RU01 RU RU 2.00 -9.257 -10.495 -6.011 +V7F C11 C11 C CR66 0 -10.326 -10.813 -1.983 +V7F C12 C12 C CR16 0 -8.393 -12.035 -3.477 +V7F C13 C13 C CR66 0 -5.571 -8.637 -5.346 +V7F C14 C14 C CR66 0 -10.511 -10.568 -10.046 +V7F C15 C15 C CR16 0 -7.097 -6.921 -4.680 +V7F C16 C16 C CR66 0 -11.865 -12.685 -9.988 +V7F C17 C17 C CR66 0 -12.056 -8.999 -3.287 +V7F C18 C18 C CR16 0 -12.119 -13.963 -7.941 +V7F C19 C19 C CR16 0 -8.146 -7.776 -5.042 +V7F C20 C20 C CR16 0 -7.355 -12.721 -7.022 +V7F C21 C21 C CR16 0 -8.484 -12.331 -2.110 +V7F C22 C22 C CR16 0 -11.689 -8.579 -5.962 +V7F C23 C23 C CR66 0 -5.156 -11.231 -6.385 +V7F C24 C24 C CR16 0 -4.992 -12.524 -6.903 +V7F C25 C25 C CR16 0 -9.447 -11.720 -1.373 +V7F C26 C26 C CR16 0 -10.000 -9.472 -10.755 +V7F C29 C29 C CR16 0 -12.185 -9.272 -1.889 +V7F C30 C30 C CR16 0 -12.671 -13.658 -10.619 +V7F C31 C31 C CR16 0 -11.363 -10.133 -1.269 +V7F C32 C32 C CR16 0 -10.258 -9.298 -12.082 +V7F C33 C33 C CR16 0 -12.894 -8.106 -3.972 +V7F C34 C34 C CR16 0 -12.717 -7.893 -5.301 +V7F C35 C35 C CR16 0 -12.893 -14.883 -8.581 +V7F C36 C36 C CR16 0 -11.559 -11.302 -12.096 +V7F C37 C37 C CR16 0 -13.174 -14.731 -9.935 +V7F C38 C38 C CR16 0 -11.046 -10.222 -12.762 +V7F C01 C01 C CR66 0 -10.162 -10.575 -3.364 +V7F C02 C02 C CR66 0 -11.590 -12.853 -8.614 +V7F C03 C03 C CR6 0 -10.767 -11.876 -7.937 +V7F C04 C04 C CR66 0 -6.475 -10.759 -6.217 +V7F C05 C05 C CR16 0 -6.081 -13.270 -7.222 +V7F C06 C06 C CR16 0 -5.819 -7.354 -4.833 +V7F C07 C07 C CR6 0 -10.238 -10.755 -8.637 +V7F C08 C08 C CR66 0 -11.048 -9.646 -4.032 +V7F C09 C09 C CR66 0 -11.312 -11.513 -10.722 +V7F C10 C10 C CR66 0 -6.687 -9.430 -5.685 +V7F C27 C27 C CR16 0 -4.252 -9.158 -5.534 +V7F C28 C28 C CR16 0 -4.055 -10.390 -6.028 +V7F N01 N01 N NRD6 1 -7.965 -8.995 -5.529 +V7F N02 N02 N NH1 -1 -9.456 -9.870 -7.891 +V7F N03 N03 N NRD6 1 -9.196 -11.185 -4.100 +V7F N04 N04 N NH1 -1 -10.446 -11.965 -6.583 +V7F N05 N05 N NRD6 1 -10.872 -9.432 -5.363 +V7F N06 N06 N NRD6 1 -7.564 -11.507 -6.535 +V7F H03 H03 H H 0 -7.723 -12.462 -3.982 +V7F H04 H04 H H 0 -7.276 -6.063 -4.337 +V7F H05 H05 H H 0 -11.942 -14.085 -7.027 +V7F H06 H06 H H 0 -9.029 -7.469 -4.933 +V7F H07 H07 H H 0 -8.106 -13.244 -7.245 +V7F H08 H08 H H 0 -7.889 -12.942 -1.713 +V7F H09 H09 H H 0 -11.572 -8.427 -6.884 +V7F H10 H10 H H 0 -4.127 -12.872 -7.029 +V7F H11 H11 H H 0 -9.527 -11.904 -0.454 +V7F H25 H25 H H 0 -9.466 -8.838 -10.316 +V7F H14 H14 H H 0 -12.860 -8.837 -1.397 +V7F H15 H15 H H 0 -12.876 -13.580 -11.533 +V7F H16 H16 H H 0 -11.468 -10.296 -0.348 +V7F H17 H17 H H 0 -9.903 -8.552 -12.539 +V7F H18 H18 H H 0 -13.578 -7.655 -3.508 +V7F H19 H19 H H 0 -13.273 -7.296 -5.771 +V7F H20 H20 H H 0 -13.239 -15.622 -8.107 +V7F H21 H21 H H 0 -12.088 -11.909 -12.580 +V7F H22 H22 H H 0 -13.710 -15.367 -10.382 +V7F H23 H23 H H 0 -11.227 -10.104 -13.681 +V7F H01 H01 H H 0 -5.984 -14.139 -7.570 +V7F H02 H02 H H 0 -5.099 -6.797 -4.596 +V7F H12 H12 H H 0 -3.511 -8.623 -5.307 +V7F H13 H13 H H 0 -3.177 -10.710 -6.143 +V7F HN02 HN02 H H 0 -9.091 -9.153 -8.222 +V7F HN04 HN04 H H 0 -10.722 -12.607 -6.064 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +V7F C11 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V7F C12 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C13 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V7F C14 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|H<1>,3|C<3>} +V7F C15 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V7F C16 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|H<1>,4|C<3>} +V7F C17 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V7F C18 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C19 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C20 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C21 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V7F C22 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C23 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)2{1|N<2>,2|C<3>,2|H<1>} +V7F C24 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V7F C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V7F C26 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C29 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C30 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +V7F C31 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C33 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V7F C34 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V7F C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C36 C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(H){1|H<1>,4|C<3>} +V7F C37 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C38 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} +V7F C01 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V7F C02 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<2>,2|H<1>,3|C<3>} +V7F C03 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(NH){1|H<1>,4|C<3>} +V7F C04 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V7F C05 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]H)(H){2|C<3>} +V7F C06 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} +V7F C07 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(NH){1|H<1>,4|C<3>} +V7F C08 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V7F C09 C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,3|H<1>,4|C<3>} +V7F C10 C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a,6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>} +V7F C27 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(H){1|H<1>,1|N<2>,3|C<3>} +V7F N01 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V7F N02 N(C[6a]C[6a,6a]C[6a])(H) +V7F N03 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V7F N04 N(C[6a]C[6a,6a]C[6a])(H) +V7F N05 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V7F N06 N[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>} +V7F H03 H(C[6a]C[6a]N[6a]) +V7F H04 H(C[6a]C[6a]2) +V7F H05 H(C[6a]C[6a,6a]C[6a]) +V7F H06 H(C[6a]C[6a]N[6a]) +V7F H07 H(C[6a]C[6a]N[6a]) +V7F H08 H(C[6a]C[6a]2) +V7F H09 H(C[6a]C[6a]N[6a]) +V7F H10 H(C[6a]C[6a,6a]C[6a]) +V7F H11 H(C[6a]C[6a,6a]C[6a]) +V7F H25 H(C[6a]C[6a,6a]C[6a]) +V7F H14 H(C[6a]C[6a,6a]C[6a]) +V7F H15 H(C[6a]C[6a,6a]C[6a]) +V7F H16 H(C[6a]C[6a,6a]C[6a]) +V7F H17 H(C[6a]C[6a]2) +V7F H18 H(C[6a]C[6a,6a]C[6a]) +V7F H19 H(C[6a]C[6a]2) +V7F H20 H(C[6a]C[6a]2) +V7F H21 H(C[6a]C[6a,6a]C[6a]) +V7F H22 H(C[6a]C[6a]2) +V7F H23 H(C[6a]C[6a]2) +V7F H01 H(C[6a]C[6a]2) 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124.025 1.50 +V7F C21 C12 H03 118.192 1.50 +V7F N03 C12 H03 117.783 1.50 +V7F C06 C13 C10 117.382 1.50 +V7F C06 C13 C27 122.953 1.50 +V7F C10 C13 C27 119.665 1.50 +V7F C26 C14 C07 120.237 2.14 +V7F C26 C14 C09 119.257 1.50 +V7F C07 C14 C09 120.506 1.50 +V7F C19 C15 C06 118.847 1.50 +V7F C19 C15 H04 120.469 1.50 +V7F C06 C15 H04 120.684 1.50 +V7F C30 C16 C02 117.951 1.50 +V7F C30 C16 C09 120.200 1.50 +V7F C02 C16 C09 121.849 1.50 +V7F C29 C17 C33 122.948 1.50 +V7F C29 C17 C08 119.665 1.50 +V7F C33 C17 C08 117.387 1.50 +V7F C35 C18 C02 120.927 1.50 +V7F C35 C18 H05 119.551 1.50 +V7F C02 C18 H05 119.522 1.50 +V7F C15 C19 N01 124.025 1.50 +V7F C15 C19 H06 118.192 1.50 +V7F N01 C19 H06 117.783 1.50 +V7F C05 C20 N06 124.025 1.50 +V7F C05 C20 H07 118.192 1.50 +V7F N06 C20 H07 117.783 1.50 +V7F C12 C21 C25 118.847 1.50 +V7F C12 C21 H08 120.469 1.50 +V7F C25 C21 H08 120.684 1.50 +V7F C34 C22 N05 124.025 1.50 +V7F C34 C22 H09 118.192 1.50 +V7F N05 C22 H09 117.783 1.50 +V7F C24 C23 C04 117.382 1.50 +V7F C24 C23 C28 122.953 1.50 +V7F C04 C23 C28 119.665 1.50 +V7F C23 C24 C05 119.906 1.50 +V7F C23 C24 H10 119.879 1.50 +V7F C05 C24 H10 120.215 1.50 +V7F C11 C25 C21 119.906 1.50 +V7F C11 C25 H11 119.879 1.50 +V7F C21 C25 H11 120.215 1.50 +V7F C14 C26 C32 120.927 1.50 +V7F C14 C26 H25 119.522 1.50 +V7F C32 C26 H25 119.551 1.50 +V7F C17 C29 C31 121.167 1.50 +V7F C17 C29 H14 119.198 1.50 +V7F C31 C29 H14 119.635 1.50 +V7F C16 C30 C37 121.309 1.50 +V7F C16 C30 H15 119.370 1.50 +V7F C37 C30 H15 119.321 1.50 +V7F C11 C31 C29 121.167 1.50 +V7F C11 C31 H16 119.198 1.50 +V7F C29 C31 H16 119.635 1.50 +V7F C26 C32 C38 120.289 1.50 +V7F C26 C32 H17 119.871 1.50 +V7F C38 C32 H17 119.840 1.50 +V7F C17 C33 C34 119.906 1.50 +V7F C17 C33 H18 119.879 1.50 +V7F C34 C33 H18 120.215 1.50 +V7F C22 C34 C33 118.847 1.50 +V7F C22 C34 H19 120.469 1.50 +V7F C33 C34 H19 120.684 1.50 +V7F C18 C35 C37 120.289 1.50 +V7F C18 C35 H20 119.871 1.50 +V7F C37 C35 H20 119.840 1.50 +V7F C38 C36 C09 121.309 1.50 +V7F C38 C36 H21 119.321 1.50 +V7F C09 C36 H21 119.370 1.50 +V7F C30 C37 C35 120.267 1.50 +V7F C30 C37 H22 119.850 1.50 +V7F C35 C37 H22 119.883 1.50 +V7F C32 C38 C36 120.267 1.50 +V7F C32 C38 H23 119.883 1.50 +V7F C36 C38 H23 119.850 1.50 +V7F C11 C01 C08 119.168 1.50 +V7F C11 C01 N03 122.294 1.50 +V7F C08 C01 N03 118.538 1.50 +V7F C16 C02 C18 119.257 1.50 +V7F C16 C02 C03 120.506 1.50 +V7F C18 C02 C03 120.237 2.14 +V7F C02 C03 C07 117.641 3.00 +V7F C02 C03 N04 119.987 1.50 +V7F C07 C03 N04 122.377 3.00 +V7F C23 C04 C10 119.168 1.50 +V7F C23 C04 N06 122.294 1.50 +V7F C10 C04 N06 118.538 1.50 +V7F C20 C05 C24 118.847 1.50 +V7F C20 C05 H01 120.469 1.50 +V7F C24 C05 H01 120.684 1.50 +V7F C13 C06 C15 119.906 1.50 +V7F C13 C06 H02 119.879 1.50 +V7F C15 C06 H02 120.215 1.50 +V7F C14 C07 C03 117.641 3.00 +V7F C14 C07 N02 119.987 1.50 +V7F C03 C07 N02 122.377 3.00 +V7F C17 C08 C01 119.168 1.50 +V7F C17 C08 N05 122.294 1.50 +V7F C01 C08 N05 118.538 1.50 +V7F C14 C09 C16 121.849 1.50 +V7F C14 C09 C36 117.951 1.50 +V7F C16 C09 C36 120.200 1.50 +V7F C13 C10 C04 119.168 1.50 +V7F C13 C10 N01 122.294 1.50 +V7F C04 C10 N01 118.538 1.50 +V7F C13 C27 C28 121.167 1.50 +V7F C13 C27 H12 119.198 1.50 +V7F C28 C27 H12 119.635 1.50 +V7F C23 C28 C27 121.167 1.50 +V7F C23 C28 H13 119.198 1.50 +V7F C27 C28 H13 119.635 1.50 +V7F C19 N01 C10 117.541 1.50 +V7F C07 N02 HN02 115.322 3.00 +V7F C12 N03 C01 117.541 1.50 +V7F C03 N04 HN04 115.322 3.00 +V7F C22 N05 C08 117.541 1.50 +V7F C20 N06 C04 117.541 1.50 +V7F N04 RU01 N06 90.0 2.69 +V7F N04 RU01 N01 180.0 3.12 +V7F N04 RU01 N02 90.0 2.69 +V7F N04 RU01 N03 90.0 2.69 +V7F N04 RU01 N05 90.0 2.69 +V7F N06 RU01 N01 90.0 2.69 +V7F N06 RU01 N02 90.0 2.69 +V7F N06 RU01 N03 90.0 2.69 +V7F N06 RU01 N05 180.0 3.12 +V7F N01 RU01 N02 90.0 2.69 +V7F N01 RU01 N03 90.0 2.69 +V7F N01 RU01 N05 90.0 2.69 +V7F N02 RU01 N03 180.0 3.12 +V7F N02 RU01 N05 90.0 2.69 +V7F N03 RU01 N05 90.0 2.69 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +V7F const_0 C31 C11 C25 C21 180.000 0.0 1 +V7F const_1 C25 C11 C31 C29 180.000 0.0 1 +V7F const_2 C08 C01 C11 C25 180.000 0.0 1 +V7F const_3 C12 C21 C25 C11 0.000 0.0 1 +V7F const_4 N05 C22 C34 C33 0.000 0.0 1 +V7F const_5 C34 C22 N05 C08 0.000 0.0 1 +V7F const_6 C04 C23 C24 C05 0.000 0.0 1 +V7F const_7 C10 C04 C23 C24 180.000 0.0 1 +V7F const_8 C24 C23 C28 C27 180.000 0.0 1 +V7F const_9 C20 C05 C24 C23 0.000 0.0 1 +V7F const_10 C14 C26 C32 C38 0.000 0.0 1 +V7F const_11 C17 C29 C31 C11 0.000 0.0 1 +V7F const_12 C16 C30 C37 C35 0.000 0.0 1 +V7F const_13 C26 C32 C38 C36 0.000 0.0 1 +V7F const_14 N03 C12 C21 C25 0.000 0.0 1 +V7F const_15 C21 C12 N03 C01 0.000 0.0 1 +V7F const_16 C17 C33 C34 C22 0.000 0.0 1 +V7F const_17 C18 C35 C37 C30 0.000 0.0 1 +V7F const_18 C09 C36 C38 C32 0.000 0.0 1 +V7F const_19 C14 C09 C36 C38 0.000 0.0 1 +V7F const_20 C11 C01 C08 C17 0.000 0.0 1 +V7F const_21 C11 C01 N03 C12 0.000 0.0 1 +V7F const_22 C16 C02 C03 N04 180.000 0.0 1 +V7F const_23 N04 C03 C07 N02 0.000 0.0 1 +V7F sp2_sp2_1 C02 C03 N04 HN04 180.000 5.0 2 +V7F const_24 C23 C04 C10 C13 0.000 0.0 1 +V7F const_25 C23 C04 N06 C20 0.000 0.0 1 +V7F const_26 C15 C06 C13 C10 0.000 0.0 1 +V7F const_27 C04 C10 C13 C06 180.000 0.0 1 +V7F const_28 C06 C13 C27 C28 180.000 0.0 1 +V7F sp2_sp2_2 C14 C07 N02 HN02 180.000 5.0 2 +V7F const_29 C17 C08 N05 C22 0.000 0.0 1 +V7F const_30 C13 C10 N01 C19 0.000 0.0 1 +V7F const_31 C13 C27 C28 C23 0.000 0.0 1 +V7F const_32 C07 C14 C26 C32 180.000 0.0 1 +V7F const_33 N02 C07 C14 C26 0.000 0.0 1 +V7F const_34 C16 C09 C14 C26 180.000 0.0 1 +V7F const_35 C13 C06 C15 C19 0.000 0.0 1 +V7F const_36 C06 C15 C19 N01 0.000 0.0 1 +V7F const_37 C02 C16 C30 C37 0.000 0.0 1 +V7F const_38 C18 C02 C16 C30 0.000 0.0 1 +V7F const_39 C14 C09 C16 C30 180.000 0.0 1 +V7F const_40 C33 C17 C29 C31 180.000 0.0 1 +V7F const_41 C29 C17 C33 C34 180.000 0.0 1 +V7F const_42 C01 C08 C17 C29 0.000 0.0 1 +V7F const_43 C02 C18 C35 C37 0.000 0.0 1 +V7F const_44 C16 C02 C18 C35 0.000 0.0 1 +V7F const_45 C15 C19 N01 C10 0.000 0.0 1 +V7F const_46 C24 C05 C20 N06 0.000 0.0 1 +V7F const_47 C05 C20 N06 C04 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +V7F plan-10 RU01 0.060 +V7F plan-10 N01 0.060 +V7F plan-10 C19 0.060 +V7F plan-10 C10 0.060 +V7F plan-11 RU01 0.060 +V7F plan-11 N02 0.060 +V7F plan-11 C07 0.060 +V7F plan-11 HN02 0.060 +V7F plan-12 RU01 0.060 +V7F plan-12 N03 0.060 +V7F plan-12 C12 0.060 +V7F plan-12 C01 0.060 +V7F plan-13 RU01 0.060 +V7F plan-13 N04 0.060 +V7F plan-13 C03 0.060 +V7F plan-13 HN04 0.060 +V7F plan-14 RU01 0.060 +V7F plan-14 N05 0.060 +V7F plan-14 C22 0.060 +V7F plan-14 C08 0.060 +V7F plan-15 RU01 0.060 +V7F plan-15 N06 0.060 +V7F plan-15 C20 0.060 +V7F plan-15 C04 0.060 +V7F plan-1 C01 0.020 +V7F plan-1 C08 0.020 +V7F plan-1 C11 0.020 +V7F plan-1 C12 0.020 +V7F plan-1 C21 0.020 +V7F plan-1 C25 0.020 +V7F plan-1 C31 0.020 +V7F plan-1 H03 0.020 +V7F plan-1 H08 0.020 +V7F plan-1 H11 0.020 +V7F plan-1 N03 0.020 +V7F plan-2 C01 0.020 +V7F plan-2 C08 0.020 +V7F plan-2 C11 0.020 +V7F plan-2 C17 0.020 +V7F plan-2 C25 0.020 +V7F plan-2 C29 0.020 +V7F plan-2 C31 0.020 +V7F plan-2 C33 0.020 +V7F plan-2 H14 0.020 +V7F plan-2 H16 0.020 +V7F plan-2 N03 0.020 +V7F plan-2 N05 0.020 +V7F plan-3 C01 0.020 +V7F plan-3 C08 0.020 +V7F plan-3 C17 0.020 +V7F plan-3 C22 0.020 +V7F plan-3 C29 0.020 +V7F plan-3 C33 0.020 +V7F plan-3 C34 0.020 +V7F plan-3 H09 0.020 +V7F plan-3 H18 0.020 +V7F plan-3 H19 0.020 +V7F plan-3 N05 0.020 +V7F plan-4 C04 0.020 +V7F plan-4 C05 0.020 +V7F plan-4 C10 0.020 +V7F plan-4 C20 0.020 +V7F plan-4 C23 0.020 +V7F plan-4 C24 0.020 +V7F plan-4 C28 0.020 +V7F plan-4 H01 0.020 +V7F plan-4 H07 0.020 +V7F plan-4 H10 0.020 +V7F plan-4 N06 0.020 +V7F plan-5 C04 0.020 +V7F plan-5 C06 0.020 +V7F plan-5 C10 0.020 +V7F plan-5 C13 0.020 +V7F plan-5 C23 0.020 +V7F plan-5 C24 0.020 +V7F plan-5 C27 0.020 +V7F plan-5 C28 0.020 +V7F plan-5 H12 0.020 +V7F plan-5 H13 0.020 +V7F plan-5 N01 0.020 +V7F plan-5 N06 0.020 +V7F plan-6 C07 0.020 +V7F plan-6 C09 0.020 +V7F plan-6 C14 0.020 +V7F plan-6 C16 0.020 +V7F plan-6 C26 0.020 +V7F plan-6 C32 0.020 +V7F plan-6 C36 0.020 +V7F plan-6 C38 0.020 +V7F plan-6 H17 0.020 +V7F plan-6 H21 0.020 +V7F plan-6 H23 0.020 +V7F plan-6 H25 0.020 +V7F plan-7 C02 0.020 +V7F plan-7 C03 0.020 +V7F plan-7 C09 0.020 +V7F plan-7 C16 0.020 +V7F plan-7 C18 0.020 +V7F plan-7 C30 0.020 +V7F plan-7 C35 0.020 +V7F plan-7 C37 0.020 +V7F plan-7 H05 0.020 +V7F plan-7 H15 0.020 +V7F plan-7 H20 0.020 +V7F plan-7 H22 0.020 +V7F plan-8 C02 0.020 +V7F plan-8 C03 0.020 +V7F plan-8 C07 0.020 +V7F plan-8 C09 0.020 +V7F plan-8 C14 0.020 +V7F plan-8 C16 0.020 +V7F plan-8 C18 0.020 +V7F plan-8 C26 0.020 +V7F plan-8 C30 0.020 +V7F plan-8 C36 0.020 +V7F plan-8 N02 0.020 +V7F plan-8 N04 0.020 +V7F plan-9 C04 0.020 +V7F plan-9 C06 0.020 +V7F plan-9 C10 0.020 +V7F plan-9 C13 0.020 +V7F plan-9 C15 0.020 +V7F plan-9 C19 0.020 +V7F plan-9 C27 0.020 +V7F plan-9 H02 0.020 +V7F plan-9 H04 0.020 +V7F plan-9 H06 0.020 +V7F plan-9 N01 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +V7F ring-1 C11 YES +V7F ring-1 C12 YES +V7F ring-1 C21 YES +V7F ring-1 C25 YES +V7F ring-1 C01 YES +V7F ring-1 N03 YES +V7F ring-2 C11 YES +V7F ring-2 C17 YES +V7F ring-2 C29 YES +V7F ring-2 C31 YES +V7F ring-2 C01 YES +V7F ring-2 C08 YES +V7F ring-3 C17 YES +V7F ring-3 C22 YES +V7F ring-3 C33 YES +V7F ring-3 C34 YES +V7F ring-3 C08 YES +V7F ring-3 N05 YES +V7F ring-4 C20 YES +V7F ring-4 C23 YES +V7F ring-4 C24 YES +V7F ring-4 C04 YES +V7F ring-4 C05 YES +V7F ring-4 N06 YES +V7F ring-5 C13 YES +V7F ring-5 C23 YES +V7F ring-5 C04 YES +V7F ring-5 C10 YES +V7F ring-5 C27 YES +V7F ring-5 C28 YES +V7F ring-6 C14 YES +V7F ring-6 C26 YES +V7F ring-6 C32 YES +V7F ring-6 C36 YES +V7F ring-6 C38 YES +V7F ring-6 C09 YES +V7F ring-7 C16 YES +V7F ring-7 C18 YES +V7F ring-7 C30 YES +V7F ring-7 C35 YES +V7F ring-7 C37 YES +V7F ring-7 C02 YES +V7F ring-8 C14 YES +V7F ring-8 C16 YES +V7F ring-8 C02 YES +V7F ring-8 C03 YES +V7F ring-8 C07 YES +V7F ring-8 C09 YES +V7F ring-9 C13 YES +V7F ring-9 C15 YES +V7F ring-9 C19 YES +V7F ring-9 C06 YES +V7F ring-9 C10 YES +V7F ring-9 N01 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +V7F acedrg 311 'dictionary generator' +V7F 'acedrg_database' 12 'data source' +V7F rdkit 2019.09.1 'Chemoinformatics tool' +V7F servalcat 0.4.93 'optimization tool' +V7F metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/V7O.cif b/v/V7O.cif index f74638537a..2867afdac3 100644 --- a/v/V7O.cif +++ b/v/V7O.cif @@ -13,38 +13,39 @@ data_comp_V7O loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -V7O V1 V V 0.00 -31.8840 67.5140 18.9100 -V7O V2 V V 0.00 -30.0330 69.0720 17.1260 -V7O V3 V V 0.00 -28.9560 66.3990 18.3650 -V7O V4 V V 0.00 -26.2010 66.5860 20.2260 -V7O V5 V V 0.00 -26.1770 68.3480 22.7240 -V7O V6 V V 0.00 -24.9340 70.7590 21.2790 -V7O V7 V V 0.00 -26.9090 71.3820 23.1760 -V7O O1 O O -2.00 -33.4070 67.9590 18.5150 -V7O O2 O O -2.00 -30.9230 68.5130 19.8990 -V7O O3 O O -2.00 -31.7480 66.9120 20.2990 -V7O O4 O O -2.00 -30.2380 67.6700 18.3590 -V7O O5 O O -2.00 -28.5710 69.6180 17.0580 -V7O O6 O O -2.00 -30.0110 70.5530 17.6660 -V7O O7 O O -2.00 -29.0490 64.8090 18.9640 -V7O O8 O O -2.00 -27.8500 66.5800 17.3030 -V7O O9 O O -2.00 -27.4620 67.0080 18.9970 -V7O O10 O O -2.00 -25.4280 65.3690 19.8150 -V7O O11 O O -2.00 -24.9510 67.0160 19.5570 -V7O O12 O O -2.00 -25.3830 67.3600 21.5700 -V7O O13 O O -2.00 -25.3740 67.9720 23.9750 -V7O O14 O O -2.00 -25.9770 70.0680 22.5510 -V7O O15 O O -2.00 -23.7150 69.9980 21.7140 -V7O O16 O O -2.00 -24.3620 69.9070 20.1470 -V7O O17 O O -2.00 -28.4450 70.7260 22.7480 -V7O O18 O O -2.00 -27.3390 72.1840 22.0330 -V7O O19 O O -2.00 -27.6150 71.6740 24.5200 +V7O V1 V1 V V 0.00 -31.729 67.307 19.049 +V7O V2 V2 V V 0.00 -29.944 68.882 17.003 +V7O V3 V3 V V 0.00 -28.818 66.476 18.367 +V7O V4 V4 V V 0.00 -26.164 66.516 20.341 +V7O V5 V5 V V 0.00 -26.341 68.463 23.011 +V7O V6 V6 V V 0.00 -25.032 70.288 21.141 +V7O V7 V7 V V 0.00 -27.091 71.263 23.071 +V7O O1 O1 O O -2.00 -33.167 68.329 18.460 +V7O O2 O2 O O -2.00 -31.334 68.599 20.327 +V7O O3 O3 O O -2.00 -31.973 66.048 20.396 +V7O O4 O4 O O -2.00 -30.047 67.543 18.290 +V7O O5 O5 O O -2.00 -28.139 69.327 17.074 +V7O O6 O6 O O -2.00 -30.717 70.318 17.897 +V7O O7 O7 O O -2.00 -29.378 65.039 18.895 +V7O O8 O8 O O -2.00 -28.164 66.293 16.885 +V7O O9 O9 O O -2.00 -27.682 67.029 19.397 +V7O O10 O10 O O -2.00 -25.386 64.857 20.022 +V7O O11 O11 O O -2.00 -25.089 67.273 19.025 +V7O O12 O12 O O -2.00 -25.423 67.663 21.605 +V7O O13 O13 O O -2.00 -25.309 67.948 24.470 +V7O O14 O14 O O -2.00 -25.845 70.245 22.813 +V7O O15 O15 O O -2.00 -23.384 69.943 21.933 +V7O O16 O16 O O -2.00 -24.218 70.331 19.469 +V7O O17 O17 O O -2.00 -28.494 70.494 22.759 +V7O O18 O18 O O -2.00 -26.950 72.555 22.088 +V7O O19 O19 O O -2.00 -27.077 71.757 24.624 loop_ _chem_comp_bond.comp_id @@ -55,42 +56,42 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -V7O V1 O1 DOUB 2.110 0.04 2.110 0.04 -V7O V1 O2 DOUB 2.110 0.04 2.110 0.04 -V7O V1 O3 DOUB 2.110 0.04 2.110 0.04 -V7O V1 O4 SING 2.110 0.04 2.110 0.04 -V7O V2 O4 SING 2.110 0.04 2.110 0.04 -V7O V2 O5 DOUB 2.110 0.04 2.110 0.04 -V7O V2 O6 DOUB 2.110 0.04 2.110 0.04 -V7O V3 O4 SING 2.110 0.04 2.110 0.04 -V7O V3 O7 DOUB 2.110 0.04 2.110 0.04 -V7O V3 O8 DOUB 2.110 0.04 2.110 0.04 -V7O V3 O9 SING 2.110 0.04 2.110 0.04 -V7O V4 O9 SING 2.110 0.04 2.110 0.04 -V7O V4 O10 DOUB 2.110 0.04 2.110 0.04 -V7O V4 O11 DOUB 2.110 0.04 2.110 0.04 -V7O V4 O12 SING 2.110 0.04 2.110 0.04 -V7O V5 O12 SING 1.86 0.19 1.86 0.19 -V7O V5 O13 DOUB 1.86 0.19 1.86 0.19 -V7O V5 O14 SING 1.86 0.19 1.86 0.19 -V7O V6 O14 SING 1.86 0.19 1.86 0.19 -V7O V6 O15 DOUB 1.86 0.19 1.86 0.19 -V7O V6 O16 DOUB 1.86 0.19 1.86 0.19 -V7O V7 O14 SING 1.63 0.04 1.63 0.04 -V7O V7 O17 DOUB 1.63 0.04 1.63 0.04 -V7O V7 O18 DOUB 1.63 0.04 1.63 0.04 -V7O V7 O19 DOUB 1.63 0.04 1.63 0.04 +V7O V1 O1 DOUB 1.86 0.19 1.86 0.19 +V7O V1 O2 DOUB 1.86 0.19 1.86 0.19 +V7O V1 O3 DOUB 1.86 0.19 1.86 0.19 +V7O V1 O4 SING 1.86 0.19 1.86 0.19 +V7O V2 O4 SING 1.86 0.19 1.86 0.19 +V7O V2 O5 DOUB 1.86 0.19 1.86 0.19 +V7O V2 O6 DOUB 1.86 0.19 1.86 0.19 +V7O V3 O4 SING 1.63 0.04 1.63 0.04 +V7O V3 O7 DOUB 1.63 0.04 1.63 0.04 +V7O V3 O8 DOUB 1.63 0.04 1.63 0.04 +V7O V3 O9 SING 1.63 0.04 1.63 0.04 +V7O V4 O9 SING 1.86 0.19 1.86 0.19 +V7O V4 O10 DOUB 1.86 0.19 1.86 0.19 +V7O V4 O11 DOUB 1.86 0.19 1.86 0.19 +V7O V4 O12 SING 1.86 0.19 1.86 0.19 +V7O V5 O12 SING 1.86 0.19 1.86 0.19 +V7O V5 O13 DOUB 1.86 0.19 1.86 0.19 +V7O V5 O14 SING 1.86 0.19 1.86 0.19 +V7O V6 O14 SING 1.86 0.19 1.86 0.19 +V7O V6 O15 DOUB 1.86 0.19 1.86 0.19 +V7O V6 O16 DOUB 1.86 0.19 1.86 0.19 +V7O V7 O14 SING 1.63 0.04 1.63 0.04 +V7O V7 O17 DOUB 1.63 0.04 1.63 0.04 +V7O V7 O18 DOUB 1.63 0.04 1.63 0.04 +V7O V7 O19 DOUB 1.63 0.04 1.63 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -V7O acedrg 300 'dictionary generator' +V7O acedrg 311 'dictionary generator' V7O 'acedrg_database' 12 'data source' V7O rdkit 2019.09.1 'Chemoinformatics tool' -V7O metalCoord 0.1.47 'metal coordination analysis' -V7O servalcat 0.4.88 'optimization tool' +V7O metalCoord 0.1.63 'metal coordination analysis' +V7O servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -99,15 +100,36 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -V7O O14 V5 O12 101.532 5.0 -V7O O14 V5 O13 101.535 5.0 -V7O O12 V5 O13 101.535 5.0 -V7O O14 V6 O15 101.535 5.0 -V7O O14 V6 O16 101.532 5.0 -V7O O15 V6 O16 101.535 5.0 -V7O O17 V7 O19 109.435 2.647 -V7O O17 V7 O14 109.435 2.647 -V7O O17 V7 O18 109.435 2.647 -V7O O19 V7 O14 109.435 2.647 -V7O O19 V7 O18 109.435 2.647 -V7O O14 V7 O18 109.435 2.647 +V7O O1 V1 O2 90.0 5.0 +V7O O1 V1 O3 120.0 5.0 +V7O O1 V1 O4 120.0 5.0 +V7O O2 V1 O3 90.0 5.0 +V7O O2 V1 O4 90.0 5.0 +V7O O3 V1 O4 120.0 5.0 +V7O O4 V2 O5 101.53 5.0 +V7O O4 V2 O6 101.54 5.0 +V7O O5 V2 O6 101.54 5.0 +V7O O4 V3 O7 109.44 2.65 +V7O O4 V3 O8 109.44 2.65 +V7O O4 V3 O9 109.44 2.65 +V7O O7 V3 O8 109.44 2.65 +V7O O7 V3 O9 109.44 2.65 +V7O O8 V3 O9 109.44 2.65 +V7O O9 V4 O10 120.0 5.0 +V7O O9 V4 O11 90.0 5.0 +V7O O9 V4 O12 120.0 5.0 +V7O O10 V4 O11 90.0 5.0 +V7O O10 V4 O12 120.0 5.0 +V7O O11 V4 O12 90.0 5.0 +V7O O12 V5 O13 101.54 5.0 +V7O O12 V5 O14 101.53 5.0 +V7O O13 V5 O14 101.54 5.0 +V7O O14 V6 O15 90.0 5.0 +V7O O14 V6 O16 180.0 5.0 +V7O O15 V6 O16 90.0 5.0 +V7O O14 V7 O17 109.44 2.65 +V7O O14 V7 O18 109.44 2.65 +V7O O14 V7 O19 109.44 2.65 +V7O O17 V7 O18 109.44 2.65 +V7O O17 V7 O19 109.44 2.65 +V7O O18 V7 O19 109.44 2.65 diff --git a/v/VA3.cif b/v/VA3.cif index 3f60828cc2..9b3687745c 100644 --- a/v/VA3.cif +++ b/v/VA3.cif @@ -13,23 +13,24 @@ data_comp_VA3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VA3 V1 V V 0.00 58.153 -29.634 -12.267 -VA3 O0 O O -2.00 57.752 -31.320 -11.780 -VA3 V2 V V 0.00 56.853 -28.475 -9.630 -VA3 O2 O O -2.00 56.360 -26.982 -9.198 -VA3 O3 O O -2.00 57.290 -28.469 -11.200 -VA3 O4 O O -2.00 55.633 -29.534 -9.409 -VA3 V3 V V 0.00 59.022 -30.540 -8.605 -VA3 O6 O O -2.00 58.126 -28.913 -8.712 -VA3 O7 O O -2.00 60.447 -29.699 -7.755 -VA3 O9 O O -2.00 59.930 -29.371 -12.147 -VA3 O8 O O -2.00 58.785 -31.636 -7.121 +VA3 V1 V1 V V 0.00 58.153 -29.632 -12.264 +VA3 O0 O0 O O -2.00 57.751 -31.318 -11.776 +VA3 V2 V2 V V 0.00 56.890 -28.512 -9.610 +VA3 O2 O2 O O -1 56.478 -27.015 -9.114 +VA3 O3 O3 O O -2.00 57.304 -28.467 -11.185 +VA3 O4 O4 O O -2.00 55.624 -29.518 -9.409 +VA3 V3 V3 V V 0.00 59.137 -30.331 -8.525 +VA3 O6 O6 O O -2.00 58.154 -29.047 -8.730 +VA3 O7 O7 O O -2.00 60.618 -29.815 -8.081 +VA3 O9 O9 O O -2.00 59.931 -29.375 -12.161 +VA3 O8 O8 O O -2.00 58.528 -31.300 -7.364 loop_ _chem_comp_bond.comp_id @@ -47,20 +48,20 @@ VA3 V2 O2 SING 1.63 0.04 1.63 0.04 VA3 V2 O3 SING 1.63 0.04 1.63 0.04 VA3 V2 O4 DOUB 1.63 0.04 1.63 0.04 VA3 V2 O6 SING 1.63 0.04 1.63 0.04 -VA3 V3 O6 SING 1.86 0.19 1.86 0.19 -VA3 V3 O7 DOUB 1.86 0.19 1.86 0.19 -VA3 V3 O8 DOUB 1.86 0.19 1.86 0.19 +VA3 V3 O6 SING 1.63 0.04 1.63 0.04 +VA3 V3 O7 DOUB 1.63 0.04 1.63 0.04 +VA3 V3 O8 DOUB 1.63 0.04 1.63 0.04 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VA3 acedrg 302 'dictionary generator' +VA3 acedrg 311 'dictionary generator' VA3 'acedrg_database' 12 'data source' VA3 rdkit 2019.09.1 'Chemoinformatics tool' -VA3 servalcat 0.4.92 'optimization tool' -VA3 metalCoord 0.1.51 'metal coordination analysis' +VA3 metalCoord 0.1.63 'metal coordination analysis' +VA3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -69,15 +70,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VA3 O0 V1 O3 109.801 5.669 -VA3 O0 V1 O9 109.801 5.669 -VA3 O3 V1 O9 109.801 5.669 -VA3 O3 V2 O4 109.435 2.647 -VA3 O3 V2 O2 109.435 2.647 -VA3 O3 V2 O6 109.435 2.647 -VA3 O4 V2 O2 109.435 2.647 -VA3 O4 V2 O6 109.435 2.647 -VA3 O2 V2 O6 109.435 2.647 -VA3 O8 V3 O6 120.001 5.0 -VA3 O8 V3 O7 90.0 5.0 -VA3 O6 V3 O7 90.0 5.0 +VA3 O0 V1 O3 109.8 5.67 +VA3 O0 V1 O9 109.8 5.67 +VA3 O3 V1 O9 109.8 5.67 +VA3 O3 V2 O4 109.44 2.65 +VA3 O3 V2 O2 109.44 2.65 +VA3 O3 V2 O6 109.44 2.65 +VA3 O4 V2 O2 109.44 2.65 +VA3 O4 V2 O6 109.44 2.65 +VA3 O2 V2 O6 109.44 2.65 +VA3 O8 V3 O6 109.44 2.65 +VA3 O8 V3 O7 109.44 2.65 +VA3 O6 V3 O7 109.44 2.65 diff --git a/v/VEA.cif b/v/VEA.cif index 477d9b3716..4ea4333ee7 100644 --- a/v/VEA.cif +++ b/v/VEA.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VEA VEA "5-OXA-PROTOPORPHYRIN IX CONTAINING FE" NON-POLYMER 71 42 . data_comp_VEA - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,78 +20,78 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VEA FE FE FE FE 2.00 -23.170 16.098 -7.822 -VEA O2D O2D O O 0 -15.685 16.384 -4.671 -VEA CGD CGD C C 0 -16.594 16.334 -3.815 -VEA O1D O1D O OC -1 -16.406 16.465 -2.588 -VEA CBD CBD C CH2 0 -18.021 16.099 -4.300 -VEA CAD CAD C CH2 0 -18.783 17.370 -4.667 -VEA C3D C3D C CR5 0 -20.222 17.132 -5.049 -VEA C2D C2D C CR5 0 -21.305 17.168 -4.215 -VEA C5D C5D C CH3 0 -21.265 17.474 -2.740 -VEA C4D C4D C CR5 0 -20.687 16.841 -6.316 -VEA CHA CHA C C1 0 -19.947 16.654 -7.495 -VEA N1 N1 N NRD5 -1 -22.030 16.672 -6.261 -VEA C1D C1D C CR5 0 -22.413 16.875 -4.971 -VEA CHD CHD C C1 0 -23.765 16.827 -4.587 -VEA C4C C4C C CR5 0 -24.890 16.950 -5.436 -VEA C3C C3C C CR5 0 -26.192 17.342 -5.134 -VEA CAC CAC C C1 0 -26.702 17.612 -3.770 -VEA CBC CBC C C2 0 -27.748 18.277 -3.338 -VEA C2C C2C C CR5 0 -26.865 17.326 -6.380 -VEA C5C C5C C CH3 0 -28.298 17.621 -6.713 -VEA N2 N2 N NRD5 0 -21.571 15.500 -8.862 -VEA C1A C1A C CR5 0 -20.296 15.873 -8.607 -VEA N3 N3 N NRD5 0 -24.750 16.781 -6.807 -VEA C1C C1C C CR5 0 -25.949 16.984 -7.350 -VEA O O O O 1 -26.157 16.876 -8.681 -VEA C4B C4B C CR5 0 -25.620 15.947 -9.502 -VEA C3B C3B C CR5 0 -26.238 15.181 -10.498 -VEA CAB CAB C C1 0 -27.657 15.217 -10.904 -VEA CBB CBB C C2 0 -28.625 16.016 -10.530 -VEA C2B C2B C CR5 0 -25.200 14.381 -11.044 -VEA C5B C5B C CH3 0 -25.342 13.382 -12.159 -VEA N4 N4 N NRD5 -1 -24.315 15.656 -9.422 -VEA C1B C1B C CR5 0 -24.042 14.698 -10.344 -VEA CHB CHB C C1 0 -22.742 14.195 -10.517 -VEA C4A C4A C CR5 0 -21.555 14.709 -9.965 -VEA C3A C3A C CR5 0 -20.264 14.602 -10.419 -VEA C5A C5A C CH3 0 -19.782 13.830 -11.619 -VEA C2A C2A C CR5 0 -19.470 15.309 -9.558 -VEA CAA CAA C CH2 0 -17.972 15.457 -9.634 -VEA CBA CBA C CH2 0 -17.204 14.415 -8.825 -VEA CGA CGA C C 0 -15.697 14.411 -9.065 -VEA O1A O1A O OC -1 -14.988 15.147 -8.346 -VEA O2A O2A O O 0 -15.249 13.673 -9.967 -VEA HBD HBD H H 0 -17.991 15.510 -5.089 -VEA HBDA HBDA H H 0 -18.518 15.624 -3.595 -VEA HAD HAD H H 0 -18.738 17.994 -3.910 -VEA HADA HADA H H 0 -18.318 17.809 -5.412 -VEA H5D H5D H H 0 -20.535 16.989 -2.322 -VEA H5DA H5DA H H 0 -22.097 17.207 -2.319 -VEA H5DB H5DB H H 0 -21.132 18.427 -2.610 -VEA HHA HHA H H 0 -19.060 16.983 -7.483 -VEA HHD HHD H H 0 -23.949 16.826 -3.659 -VEA HAC HAC H H 0 -26.150 17.310 -3.065 -VEA HBC HBC H H 0 -27.904 18.354 -2.411 -VEA HBCA HBCA H H 0 -28.347 18.671 -3.949 -VEA H5C H5C H H 0 -28.861 17.404 -5.953 -VEA H5CA H5CA H H 0 -28.572 17.088 -7.477 -VEA H5CB H5CB H H 0 -28.396 18.563 -6.927 -VEA HAB HAB H H 0 -27.917 14.580 -11.552 -VEA HBB HBB H H 0 -29.489 15.910 -10.893 -VEA HBBA HBBA H H 0 -28.461 16.695 -9.897 -VEA H5B H5B H H 0 -26.232 12.996 -12.145 -VEA H5BA H5BA H H 0 -24.689 12.672 -12.052 -VEA H5BB H5BB H H 0 -25.198 13.824 -13.012 -VEA HHB HHB H H 0 -22.643 13.497 -11.149 -VEA H5A H5A H H 0 -19.184 14.384 -12.147 -VEA H5AA H5AA H H 0 -20.533 13.565 -12.171 -VEA H5AB H5AB H H 0 -19.306 13.036 -11.324 -VEA HAA HAA H H 0 -17.718 16.350 -9.312 -VEA HAAA HAAA H H 0 -17.678 15.408 -10.569 -VEA HBA HBA H H 0 -17.558 13.522 -9.041 -VEA HBAA HBAA H H 0 -17.368 14.574 -7.867 +VEA FE FE FE FE 2.00 -23.225 16.030 -7.806 +VEA O2D O2D O O 0 -15.826 16.237 -4.331 +VEA CGD CGD C C 0 -16.745 16.392 -3.498 +VEA O1D O1D O OC -1 -16.559 16.691 -2.300 +VEA CBD CBD C CH2 0 -18.182 16.205 -3.975 +VEA CAD CAD C CH2 0 -18.787 17.427 -4.660 +VEA C3D C3D C CR5 0 -20.227 17.251 -5.072 +VEA C2D C2D C CR5 0 -21.328 17.579 -4.335 +VEA C5D C5D C CH3 0 -21.313 18.201 -2.961 +VEA C4D C4D C CR5 0 -20.678 16.711 -6.262 +VEA CHA CHA C C1 0 -19.898 16.230 -7.319 +VEA N1 N1 N NRD5 -1 -22.039 16.714 -6.274 +VEA C1D C1D C CR5 0 -22.434 17.253 -5.083 +VEA CHD CHD C C1 0 -23.778 17.422 -4.724 +VEA C4C C4C C CR5 0 -24.948 17.090 -5.437 +VEA C3C C3C C CR5 0 -26.274 17.246 -5.032 +VEA CAC CAC C C1 0 -26.728 17.828 -3.738 +VEA CBC CBC C C2 0 -27.902 18.174 -3.258 +VEA C2C C2C C CR5 0 -27.024 16.762 -6.125 +VEA C5C C5C C CH3 0 -28.509 16.653 -6.315 +VEA N2 N2 N NRD5 1 -21.580 15.529 -8.925 +VEA C1A C1A C CR5 0 -20.282 15.702 -8.555 +VEA N3 N3 N NRD5 1 -24.876 16.523 -6.706 +VEA C1C C1C C CR5 0 -26.140 16.339 -7.092 +VEA O O O O 1 -26.511 15.807 -8.273 +VEA C4B C4B C CR5 0 -25.785 15.348 -9.312 +VEA C3B C3B C CR5 0 -26.316 14.814 -10.488 +VEA CAB CAB C C1 0 -27.745 14.645 -10.840 +VEA CBB CBB C C2 0 -28.840 14.924 -10.173 +VEA C2B C2B C CR5 0 -25.184 14.476 -11.263 +VEA C5B C5B C CH3 0 -25.210 13.861 -12.636 +VEA N4 N4 N NRD5 -1 -24.442 15.356 -9.319 +VEA C1B C1B C CR5 0 -24.062 14.823 -10.514 +VEA CHB CHB C C1 0 -22.724 14.670 -10.887 +VEA C4A C4A C CR5 0 -21.557 14.988 -10.179 +VEA C3A C3A C CR5 0 -20.253 14.830 -10.587 +VEA C5A C5A C CH3 0 -19.764 14.263 -11.896 +VEA C2A C2A C CR5 0 -19.451 15.271 -9.574 +VEA CAA CAA C CH2 0 -17.943 15.284 -9.566 +VEA CBA CBA C CH2 0 -17.309 14.027 -8.978 +VEA CGA CGA C C 0 -15.791 13.955 -9.122 +VEA O1A O1A O OC -1 -15.095 14.575 -8.291 +VEA O2A O2A O O 0 -15.323 13.281 -10.063 +VEA HBD HBD H H 0 -18.208 15.446 -4.602 +VEA HBDA HBDA H H 0 -18.741 15.967 -3.200 +VEA HAD HAD H H 0 -18.706 18.198 -4.056 +VEA HADA HADA H H 0 -18.245 17.644 -5.450 +VEA H5D H5D H H 0 -20.540 17.891 -2.462 +VEA H5DA H5DA H H 0 -22.113 17.951 -2.473 +VEA H5DB H5DB H H 0 -21.276 19.168 -3.042 +VEA HHA HHA H H 0 -18.965 16.248 -7.166 +VEA HHD HHD H H 0 -23.931 17.831 -3.886 +VEA HAC HAC H H 0 -26.044 17.978 -3.105 +VEA HBC HBC H H 0 -27.967 18.505 -2.377 +VEA HBCA HBCA H H 0 -28.674 18.114 -3.793 +VEA H5C H5C H H 0 -28.936 16.479 -5.461 +VEA H5CA H5CA H H 0 -28.714 15.925 -6.924 +VEA H5CB H5CB H H 0 -28.852 17.485 -6.681 +VEA HAB HAB H H 0 -27.917 14.277 -11.692 +VEA HBB HBB H H 0 -29.682 14.748 -10.560 +VEA HBBA HBBA H H 0 -28.789 15.299 -9.310 +VEA H5B H5B H H 0 -26.028 13.352 -12.756 +VEA H5BA H5BA H H 0 -24.453 13.263 -12.745 +VEA H5BB H5BB H H 0 -25.166 14.561 -13.307 +VEA HHB HHB H H 0 -22.592 14.295 -11.744 +VEA H5A H5A H H 0 -19.045 14.813 -12.247 +VEA H5AA H5AA H H 0 -20.483 14.245 -12.546 +VEA H5AB H5AB H H 0 -19.437 13.360 -11.757 +VEA HAA HAA H H 0 -17.627 16.061 -9.054 +VEA HAAA HAAA H H 0 -17.605 15.409 -10.479 +VEA HBA HBA H H 0 -17.703 13.238 -9.417 +VEA HBAA HBAA H H 0 -17.536 13.976 -8.020 loop_ _chem_comp_tree.comp_id @@ -267,10 +266,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VEA N4 FE SING n 1.97 0.04 1.97 0.04 -VEA N2 FE SING n 1.97 0.04 1.97 0.04 -VEA FE N3 SING n 1.97 0.04 1.97 0.04 -VEA FE N1 SING n 1.97 0.04 1.97 0.04 +VEA N4 FE SINGLE n 1.97 0.04 1.97 0.04 +VEA N2 FE SINGLE n 1.97 0.04 1.97 0.04 +VEA FE N3 SINGLE n 1.97 0.04 1.97 0.04 +VEA FE N1 SINGLE n 1.97 0.04 1.97 0.04 VEA C2B C5B SINGLE n 1.500 0.0100 1.500 0.0100 VEA C3A C5A SINGLE n 1.501 0.0106 1.501 0.0106 VEA C2B C1B SINGLE y 1.379 0.0175 1.379 0.0175 @@ -354,140 +353,148 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VEA O2D CGD CBD 117.968 3.00 -VEA O2D CGD O1D 124.063 1.82 -VEA CBD CGD O1D 117.968 3.00 -VEA CAD CBD CGD 114.716 3.00 -VEA CAD CBD HBD 108.790 1.50 -VEA CAD CBD HBDA 108.790 1.50 -VEA CGD CBD HBD 108.586 1.50 -VEA CGD CBD HBDA 108.586 1.50 -VEA HBD CBD HBDA 107.505 1.50 -VEA C3D CAD CBD 113.932 3.00 -VEA C3D CAD HAD 109.001 1.50 -VEA C3D CAD HADA 109.001 1.50 -VEA CBD CAD HAD 108.631 1.50 -VEA CBD CAD HADA 108.631 1.50 -VEA HAD CAD HADA 107.419 2.31 -VEA C4D C3D CAD 125.377 3.00 -VEA C4D C3D C2D 108.632 3.00 -VEA CAD C3D C2D 125.990 1.50 -VEA C1D C2D C3D 108.632 3.00 -VEA C1D C2D C5D 126.624 1.50 -VEA C3D C2D C5D 124.744 3.00 -VEA C2D C5D H5D 109.572 1.50 -VEA C2D C5D H5DA 109.572 1.50 -VEA C2D C5D H5DB 109.572 1.50 -VEA H5D C5D H5DA 109.322 1.87 -VEA H5D C5D H5DB 109.322 1.87 -VEA H5DA C5D H5DB 109.322 1.87 -VEA CHA C4D N1 122.751 3.00 -VEA CHA C4D C3D 128.506 3.00 -VEA N1 C4D C3D 108.743 1.50 -VEA C1A CHA C4D 124.237 3.00 -VEA C1A CHA HHA 117.882 3.00 -VEA C4D CHA HHA 117.882 3.00 -VEA C4D N1 C1D 105.249 3.00 -VEA N1 C1D CHD 122.751 3.00 -VEA N1 C1D C2D 108.743 1.50 -VEA CHD C1D C2D 128.506 3.00 -VEA C4C CHD C1D 124.237 3.00 -VEA C4C CHD HHD 117.882 3.00 -VEA C1D CHD HHD 117.882 3.00 -VEA N3 C4C C3C 109.429 2.29 -VEA N3 C4C CHD 121.689 3.00 -VEA C3C C4C CHD 128.881 3.00 -VEA C2C C3C C4C 107.567 3.00 -VEA C2C C3C CAC 125.702 3.00 -VEA C4C C3C CAC 126.731 3.00 -VEA C3C CAC CBC 127.109 3.00 -VEA C3C CAC HAC 116.019 1.61 -VEA CBC CAC HAC 116.872 2.59 -VEA CAC CBC HBC 119.970 1.50 -VEA CAC CBC HBCA 119.970 1.50 -VEA HBC CBC HBCA 120.061 1.50 -VEA C1C C2C C5C 126.469 3.00 -VEA C1C C2C C3C 107.736 3.00 -VEA C5C C2C C3C 125.795 3.00 -VEA C2C C5C H5C 109.590 1.50 -VEA C2C C5C H5CA 109.590 1.50 -VEA C2C C5C H5CB 109.590 1.50 -VEA H5C C5C H5CA 109.322 1.87 -VEA H5C C5C H5CB 109.322 1.87 -VEA H5CA C5C H5CB 109.322 1.87 -VEA C4A N2 C1A 105.249 3.00 -VEA C2A C1A N2 108.743 1.50 -VEA C2A C1A CHA 128.506 3.00 -VEA N2 C1A CHA 122.751 3.00 -VEA C1C N3 C4C 105.639 2.48 -VEA O C1C N3 121.357 3.00 -VEA O C1C C2C 129.014 3.00 -VEA N3 C1C C2C 109.629 1.50 -VEA C4B O C1C 121.813 3.00 -VEA C3B C4B N4 109.137 2.98 -VEA C3B C4B O 129.260 3.00 -VEA N4 C4B O 121.603 3.00 -VEA C2B C3B CAB 126.724 3.00 -VEA C2B C3B C4B 107.973 3.00 -VEA CAB C3B C4B 125.303 3.00 -VEA C3B CAB CBB 127.109 3.00 -VEA C3B CAB HAB 116.019 1.61 -VEA CBB CAB HAB 116.872 2.59 -VEA CAB CBB HBB 119.970 1.50 -VEA CAB CBB HBBA 119.970 1.50 -VEA HBB CBB HBBA 120.061 1.50 -VEA C5B C2B C1B 126.793 1.50 -VEA C5B C2B C3B 125.051 3.00 -VEA C1B C2B C3B 108.156 3.00 -VEA C2B C5B H5B 109.572 1.50 -VEA C2B C5B H5BA 109.572 1.50 -VEA C2B C5B H5BB 109.572 1.50 -VEA H5B C5B H5BA 109.322 1.87 -VEA H5B C5B H5BB 109.322 1.87 -VEA H5BA C5B H5BB 109.322 1.87 -VEA C1B N4 C4B 105.474 2.48 -VEA C2B C1B CHB 128.247 3.00 -VEA C2B C1B N4 109.261 1.50 -VEA CHB C1B N4 122.492 3.00 -VEA C1B CHB C4A 124.237 3.00 -VEA C1B CHB HHB 117.882 3.00 -VEA C4A CHB HHB 117.882 3.00 -VEA CHB C4A C3A 128.506 3.00 -VEA CHB C4A N2 122.751 3.00 -VEA C3A C4A N2 108.743 1.50 -VEA C5A C3A C4A 126.624 1.50 -VEA C5A C3A C2A 124.744 3.00 -VEA C4A C3A C2A 108.632 3.00 -VEA C3A C5A H5A 109.572 1.50 -VEA C3A C5A H5AA 109.572 1.50 -VEA C3A C5A H5AB 109.572 1.50 -VEA H5A C5A H5AA 109.322 1.87 -VEA H5A C5A H5AB 109.322 1.87 -VEA H5AA C5A H5AB 109.322 1.87 -VEA C3A C2A CAA 125.990 1.50 -VEA C3A C2A C1A 108.632 3.00 -VEA CAA C2A C1A 125.377 3.00 -VEA C2A CAA CBA 113.932 3.00 -VEA C2A CAA HAA 109.001 1.50 -VEA C2A CAA HAAA 109.001 1.50 -VEA CBA CAA HAA 108.631 1.50 -VEA CBA CAA HAAA 108.631 1.50 -VEA HAA CAA HAAA 107.419 2.31 -VEA CAA CBA CGA 114.716 3.00 -VEA CAA CBA HBA 108.790 1.50 -VEA CAA CBA HBAA 108.790 1.50 -VEA CGA CBA HBA 108.586 1.50 -VEA CGA CBA HBAA 108.586 1.50 -VEA HBA CBA HBAA 107.505 1.50 -VEA O2A CGA CBA 117.968 3.00 -VEA O2A CGA O1A 124.063 1.82 -VEA CBA CGA O1A 117.968 3.00 -VEA N1 FE N3 90.105 6.026 -VEA N1 FE N2 90.105 6.026 -VEA N1 FE N4 180.0 9.247 -VEA N3 FE N2 180.0 9.247 -VEA N3 FE N4 90.105 6.026 -VEA N2 FE N4 90.105 6.026 +VEA FE N4 C1B 127.2630 5.0 +VEA FE N4 C4B 127.2630 5.0 +VEA FE N2 C4A 127.3755 5.0 +VEA FE N2 C1A 127.3755 5.0 +VEA FE N3 C1C 127.1805 5.0 +VEA FE N3 C4C 127.1805 5.0 +VEA FE N1 C4D 127.3755 5.0 +VEA FE N1 C1D 127.3755 5.0 +VEA O2D CGD CBD 117.968 3.00 +VEA O2D CGD O1D 124.063 1.82 +VEA CBD CGD O1D 117.968 3.00 +VEA CAD CBD CGD 114.716 3.00 +VEA CAD CBD HBD 108.790 1.50 +VEA CAD CBD HBDA 108.790 1.50 +VEA CGD CBD HBD 108.586 1.50 +VEA CGD CBD HBDA 108.586 1.50 +VEA HBD CBD HBDA 107.505 1.50 +VEA C3D CAD CBD 113.932 3.00 +VEA C3D CAD HAD 109.001 1.50 +VEA C3D CAD HADA 109.001 1.50 +VEA CBD CAD HAD 108.631 1.50 +VEA CBD CAD HADA 108.631 1.50 +VEA HAD CAD HADA 107.419 2.31 +VEA C4D C3D CAD 125.377 3.00 +VEA C4D C3D C2D 108.632 3.00 +VEA CAD C3D C2D 125.990 1.50 +VEA C1D C2D C3D 108.632 3.00 +VEA C1D C2D C5D 126.624 1.50 +VEA C3D C2D C5D 124.744 3.00 +VEA C2D C5D H5D 109.572 1.50 +VEA C2D C5D H5DA 109.572 1.50 +VEA C2D C5D H5DB 109.572 1.50 +VEA H5D C5D H5DA 109.322 1.87 +VEA H5D C5D H5DB 109.322 1.87 +VEA H5DA C5D H5DB 109.322 1.87 +VEA CHA C4D N1 122.751 3.00 +VEA CHA C4D C3D 128.506 3.00 +VEA N1 C4D C3D 108.743 1.50 +VEA C1A CHA C4D 124.237 3.00 +VEA C1A CHA HHA 117.882 3.00 +VEA C4D CHA HHA 117.882 3.00 +VEA C4D N1 C1D 105.249 3.00 +VEA N1 C1D CHD 122.751 3.00 +VEA N1 C1D C2D 108.743 1.50 +VEA CHD C1D C2D 128.506 3.00 +VEA C4C CHD C1D 124.237 3.00 +VEA C4C CHD HHD 117.882 3.00 +VEA C1D CHD HHD 117.882 3.00 +VEA N3 C4C C3C 109.429 2.29 +VEA N3 C4C CHD 121.689 3.00 +VEA C3C C4C CHD 128.881 3.00 +VEA C2C C3C C4C 107.567 3.00 +VEA C2C C3C CAC 125.702 3.00 +VEA C4C C3C CAC 126.731 3.00 +VEA C3C CAC CBC 127.109 3.00 +VEA C3C CAC HAC 116.019 1.61 +VEA CBC CAC HAC 116.872 2.59 +VEA CAC CBC HBC 119.970 1.50 +VEA CAC CBC HBCA 119.970 1.50 +VEA HBC CBC HBCA 120.061 1.50 +VEA C1C C2C C5C 126.469 3.00 +VEA C1C C2C C3C 107.736 3.00 +VEA C5C C2C C3C 125.795 3.00 +VEA C2C C5C H5C 109.590 1.50 +VEA C2C C5C H5CA 109.590 1.50 +VEA C2C C5C H5CB 109.590 1.50 +VEA H5C C5C H5CA 109.322 1.87 +VEA H5C C5C H5CB 109.322 1.87 +VEA H5CA C5C H5CB 109.322 1.87 +VEA C4A N2 C1A 105.249 3.00 +VEA C2A C1A N2 108.743 1.50 +VEA C2A C1A CHA 128.506 3.00 +VEA N2 C1A CHA 122.751 3.00 +VEA C1C N3 C4C 105.639 2.48 +VEA O C1C N3 121.357 3.00 +VEA O C1C C2C 129.014 3.00 +VEA N3 C1C C2C 109.629 1.50 +VEA C4B O C1C 121.813 3.00 +VEA C3B C4B N4 109.137 2.98 +VEA C3B C4B O 129.260 3.00 +VEA N4 C4B O 121.603 3.00 +VEA C2B C3B CAB 126.724 3.00 +VEA C2B C3B C4B 107.973 3.00 +VEA CAB C3B C4B 125.303 3.00 +VEA C3B CAB CBB 127.109 3.00 +VEA C3B CAB HAB 116.019 1.61 +VEA CBB CAB HAB 116.872 2.59 +VEA CAB CBB HBB 119.970 1.50 +VEA CAB CBB HBBA 119.970 1.50 +VEA HBB CBB HBBA 120.061 1.50 +VEA C5B C2B C1B 126.793 1.50 +VEA C5B C2B C3B 125.051 3.00 +VEA C1B C2B C3B 108.156 3.00 +VEA C2B C5B H5B 109.572 1.50 +VEA C2B C5B H5BA 109.572 1.50 +VEA C2B C5B H5BB 109.572 1.50 +VEA H5B C5B H5BA 109.322 1.87 +VEA H5B C5B H5BB 109.322 1.87 +VEA H5BA C5B H5BB 109.322 1.87 +VEA C1B N4 C4B 105.474 2.48 +VEA C2B C1B CHB 128.247 3.00 +VEA C2B C1B N4 109.261 1.50 +VEA CHB C1B N4 122.492 3.00 +VEA C1B CHB C4A 124.237 3.00 +VEA C1B CHB HHB 117.882 3.00 +VEA C4A CHB HHB 117.882 3.00 +VEA CHB C4A C3A 128.506 3.00 +VEA CHB C4A N2 122.751 3.00 +VEA C3A C4A N2 108.743 1.50 +VEA C5A C3A C4A 126.624 1.50 +VEA C5A C3A C2A 124.744 3.00 +VEA C4A C3A C2A 108.632 3.00 +VEA C3A C5A H5A 109.572 1.50 +VEA C3A C5A H5AA 109.572 1.50 +VEA C3A C5A H5AB 109.572 1.50 +VEA H5A C5A H5AA 109.322 1.87 +VEA H5A C5A H5AB 109.322 1.87 +VEA H5AA C5A H5AB 109.322 1.87 +VEA C3A C2A CAA 125.990 1.50 +VEA C3A C2A C1A 108.632 3.00 +VEA CAA C2A C1A 125.377 3.00 +VEA C2A CAA CBA 113.932 3.00 +VEA C2A CAA HAA 109.001 1.50 +VEA C2A CAA HAAA 109.001 1.50 +VEA CBA CAA HAA 108.631 1.50 +VEA CBA CAA HAAA 108.631 1.50 +VEA HAA CAA HAAA 107.419 2.31 +VEA CAA CBA CGA 114.716 3.00 +VEA CAA CBA HBA 108.790 1.50 +VEA CAA CBA HBAA 108.790 1.50 +VEA CGA CBA HBA 108.586 1.50 +VEA CGA CBA HBAA 108.586 1.50 +VEA HBA CBA HBAA 107.505 1.50 +VEA O2A CGA CBA 117.968 3.00 +VEA O2A CGA O1A 124.063 1.82 +VEA CBA CGA O1A 117.968 3.00 +VEA N1 FE N3 90.11 6.02 +VEA N1 FE N2 90.11 6.02 +VEA N1 FE N4 180.0 9.29 +VEA N3 FE N2 180.0 9.29 +VEA N3 FE N4 90.11 6.02 +VEA N2 FE N4 90.11 6.02 loop_ _chem_comp_tor.comp_id @@ -499,76 +506,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VEA const_47 C2D C1D N1 C4D 0.000 0.0 1 -VEA sp2_sp2_93 C2D C1D CHD C4C 180.000 5.0 2 -VEA sp2_sp2_96 N1 C1D CHD HHD 180.000 5.0 2 -VEA sp2_sp2_89 C3C C4C CHD C1D 180.000 5.0 2 -VEA sp2_sp2_92 N3 C4C CHD HHD 180.000 5.0 2 -VEA const_85 C2C C3C C4C N3 0.000 0.0 1 -VEA const_88 CAC C3C C4C CHD 0.000 0.0 1 -VEA const_29 C3C C4C N3 C1C 0.000 0.0 1 -VEA sp2_sp2_97 C2C C3C CAC CBC 180.000 5.0 2 -VEA sp2_sp2_100 C4C C3C CAC HAC 180.000 5.0 2 -VEA const_37 C1C C2C C3C C4C 0.000 0.0 1 -VEA const_40 C5C C2C C3C CAC 0.000 0.0 1 -VEA sp2_sp2_105 C3C CAC CBC HBC 180.000 5.0 2 -VEA sp2_sp2_108 HAC CAC CBC HBCA 180.000 5.0 2 -VEA sp2_sp3_25 C1C C2C C5C H5C 150.000 20.0 6 -VEA const_33 N3 C1C C2C C3C 0.000 0.0 1 -VEA const_36 O C1C C2C C5C 0.000 0.0 1 -VEA const_73 C2A C1A N2 C4A 0.000 0.0 1 -VEA const_sp2_sp2_1 C3A C4A N2 C1A 0.000 0.0 1 -VEA sp2_sp3_44 O2D CGD CBD CAD 120.000 20.0 6 -VEA const_11 N2 C1A C2A C3A 0.000 0.0 1 -VEA const_14 CHA C1A C2A CAA 0.000 0.0 1 -VEA const_31 C2C C1C N3 C4C 0.000 0.0 1 -VEA sp2_sp2_79 N3 C1C O C4B 180.000 5.0 2 -VEA sp2_sp2_71 C3B C4B O C1C 180.000 5.0 2 -VEA const_15 C2B C3B C4B N4 0.000 0.0 1 -VEA const_18 CAB C3B C4B O 0.000 0.0 1 -VEA const_69 C3B C4B N4 C1B 0.000 0.0 1 -VEA sp2_sp2_61 C2B C3B CAB CBB 180.000 5.0 2 -VEA sp2_sp2_64 C4B C3B CAB HAB 180.000 5.0 2 -VEA const_19 C1B C2B C3B C4B 0.000 0.0 1 -VEA const_22 C5B C2B C3B CAB 0.000 0.0 1 -VEA sp2_sp2_65 C3B CAB CBB HBB 180.000 5.0 2 -VEA sp2_sp2_68 HAB CAB CBB HBBA 180.000 5.0 2 -VEA sp2_sp3_1 C1B C2B C5B H5B 150.000 20.0 6 -VEA const_23 N4 C1B C2B C3B 0.000 0.0 1 -VEA const_26 CHB C1B C2B C5B 0.000 0.0 1 -VEA const_27 C2B C1B N4 C4B 0.000 0.0 1 -VEA sp2_sp2_53 C2B C1B CHB C4A 180.000 5.0 2 -VEA sp2_sp2_56 N4 C1B CHB HHB 180.000 5.0 2 -VEA sp2_sp2_57 C3A C4A CHB C1B 180.000 5.0 2 -VEA sp2_sp2_60 N2 C4A CHB HHB 180.000 5.0 2 -VEA const_sp2_sp2_3 C2A C3A C4A N2 0.000 0.0 1 -VEA const_sp2_sp2_6 C5A C3A C4A CHB 0.000 0.0 1 -VEA sp2_sp3_7 C4A C3A C5A H5A 150.000 20.0 6 -VEA const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -VEA const_10 CAA C2A C3A C5A 0.000 0.0 1 -VEA sp2_sp3_14 C3A C2A CAA CBA -90.000 20.0 6 -VEA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -VEA sp2_sp3_20 O2A CGA CBA CAA 120.000 20.0 6 -VEA sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -VEA sp2_sp3_32 C4D C3D CAD CBD -90.000 20.0 6 -VEA const_101 C1D C2D C3D C4D 0.000 0.0 1 -VEA const_104 C5D C2D C3D CAD 0.000 0.0 1 -VEA const_41 C2D C3D C4D N1 0.000 0.0 1 -VEA const_44 CAD C3D C4D CHA 0.000 0.0 1 -VEA const_49 N1 C1D C2D C3D 0.000 0.0 1 -VEA const_52 CHD C1D C2D C5D 0.000 0.0 1 -VEA sp2_sp3_37 C1D C2D C5D H5D 150.000 20.0 6 -VEA const_45 C3D C4D N1 C1D 0.000 0.0 1 -VEA sp2_sp2_81 C3D C4D CHA C1A 180.000 5.0 2 -VEA sp2_sp2_84 N1 C4D CHA HHA 180.000 5.0 2 -VEA sp2_sp2_75 C2A C1A CHA C4D 180.000 5.0 2 -VEA sp2_sp2_78 N2 C1A CHA HHA 180.000 5.0 2 +VEA const_0 CHD C1D N1 C4D 180.000 0.0 1 +VEA sp2_sp2_1 N1 C1D CHD C4C 0.000 5.0 2 +VEA sp2_sp2_2 N3 C4C CHD C1D 0.000 5.0 2 +VEA const_1 CAC C3C C4C CHD 0.000 0.0 1 +VEA const_2 CHD C4C N3 C1C 180.000 0.0 1 +VEA sp2_sp2_3 C2C C3C CAC CBC 180.000 5.0 2 +VEA const_3 C5C C2C C3C CAC 0.000 0.0 1 +VEA sp2_sp2_4 C3C CAC CBC HBC 180.000 5.0 2 +VEA sp2_sp3_1 C1C C2C C5C H5C 150.000 20.0 6 +VEA const_4 O C1C C2C C5C 0.000 0.0 1 +VEA const_5 CHA C1A N2 C4A 180.000 0.0 1 +VEA const_6 CHB C4A N2 C1A 180.000 0.0 1 +VEA sp2_sp3_2 O2D CGD CBD CAD 120.000 20.0 6 +VEA const_7 CHA C1A C2A CAA 0.000 0.0 1 +VEA const_8 O C1C N3 C4C 180.000 0.0 1 +VEA sp2_sp2_5 N3 C1C O C4B 180.000 5.0 2 +VEA sp2_sp2_6 C3B C4B O C1C 180.000 5.0 2 +VEA const_9 CAB C3B C4B O 0.000 0.0 1 +VEA const_10 O C4B N4 C1B 180.000 0.0 1 +VEA sp2_sp2_7 C2B C3B CAB CBB 180.000 5.0 2 +VEA const_11 C5B C2B C3B CAB 0.000 0.0 1 +VEA sp2_sp2_8 C3B CAB CBB HBB 180.000 5.0 2 +VEA sp2_sp3_3 C1B C2B C5B H5B 150.000 20.0 6 +VEA const_12 CHB C1B C2B C5B 0.000 0.0 1 +VEA const_13 CHB C1B N4 C4B 180.000 0.0 1 +VEA sp2_sp2_9 C2B C1B CHB C4A 180.000 5.0 2 +VEA sp2_sp2_10 C3A C4A CHB C1B 180.000 5.0 2 +VEA const_14 C5A C3A C4A CHB 0.000 0.0 1 +VEA sp2_sp3_4 C4A C3A C5A H5A 150.000 20.0 6 +VEA const_15 CAA C2A C3A C5A 0.000 0.0 1 +VEA sp2_sp3_5 C3A C2A CAA CBA -90.000 20.0 6 +VEA sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +VEA sp2_sp3_6 O2A CGA CBA CAA 120.000 20.0 6 +VEA sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +VEA sp2_sp3_7 C4D C3D CAD CBD -90.000 20.0 6 +VEA const_16 C5D C2D C3D CAD 0.000 0.0 1 +VEA const_17 CAD C3D C4D CHA 0.000 0.0 1 +VEA const_18 CHD C1D C2D C5D 0.000 0.0 1 +VEA sp2_sp3_8 C1D C2D C5D H5D 150.000 20.0 6 +VEA const_19 CHA C4D N1 C1D 180.000 0.0 1 +VEA sp2_sp2_11 N1 C4D CHA C1A 0.000 5.0 2 +VEA sp2_sp2_12 C2A C1A CHA C4D 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +VEA plan-14 FE 0.060 +VEA plan-14 N4 0.060 +VEA plan-14 C1B 0.060 +VEA plan-14 C4B 0.060 +VEA plan-15 FE 0.060 +VEA plan-15 N2 0.060 +VEA plan-15 C4A 0.060 +VEA plan-15 C1A 0.060 +VEA plan-16 FE 0.060 +VEA plan-16 N3 0.060 +VEA plan-16 C1C 0.060 +VEA plan-16 C4C 0.060 +VEA plan-17 FE 0.060 +VEA plan-17 N1 0.060 +VEA plan-17 C4D 0.060 +VEA plan-17 C1D 0.060 VEA plan-1 C1D 0.020 VEA plan-1 C2D 0.020 VEA plan-1 C3D 0.020 @@ -673,14 +674,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VEA acedrg 289 "dictionary generator" -VEA acedrg_database 12 "data source" -VEA rdkit 2019.09.1 "Chemoinformatics tool" -VEA servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VEA servalcat 0.4.62 'optimization tool' +VEA acedrg 311 'dictionary generator' +VEA 'acedrg_database' 12 'data source' +VEA rdkit 2019.09.1 'Chemoinformatics tool' +VEA servalcat 0.4.93 'optimization tool' +VEA metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VER.cif b/v/VER.cif index 48b8710c72..ba8e05ef43 100644 --- a/v/VER.cif +++ b/v/VER.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VER VER IRON-OCTAETHYLPORPHYRIN NON-POLYMER 63 37 . data_comp_VER - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,70 +20,70 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VER FE FE FE FE 1.00 23.583 20.624 -31.501 -VER NA NA N NRD5 0 25.038 19.295 -31.860 -VER NB NB N NRD5 -1 24.743 21.313 -29.957 -VER NC NC N NRD5 0 22.446 22.275 -31.457 -VER ND ND N NRD5 0 22.693 20.190 -33.295 -VER C1A C1A C CR5 0 24.735 18.134 -32.494 -VER CHA CHA C C1 0 23.660 17.983 -33.419 -VER C4D C4D C CR5 0 22.894 19.022 -33.956 -VER C1B C1B C CR5 0 26.040 21.039 -29.652 -VER CHB CHB C C1 0 26.736 20.014 -30.300 -VER C4A C4A C CR5 0 26.157 19.050 -31.126 -VER C1C C1C C CR5 0 22.452 23.098 -30.406 -VER O O O O 0 23.086 22.786 -29.255 -VER C4B C4B C CR5 0 24.345 22.309 -29.158 -VER C1D C1D C CR5 0 21.946 20.985 -34.108 -VER CHD CHD C C1 0 21.520 22.262 -33.703 -VER C4C C4C C CR5 0 21.702 22.899 -32.453 -VER C3A C3A C CR5 0 26.507 17.722 -31.256 -VER CMA CMA C CR15 0 25.635 17.149 -32.133 -VER C2B C2B C CR5 0 26.471 21.873 -28.631 -VER CMB CMB C CH3 0 27.826 21.885 -27.980 -VER C3B C3B C CR5 0 25.369 22.691 -28.286 -VER CAB CAB C C1 0 25.323 23.758 -27.272 -VER CBB CBB C C2 0 24.283 24.307 -26.695 -VER C2C C2C C CR5 0 21.745 24.245 -30.689 -VER CMC CMC C CH3 0 21.542 25.366 -29.713 -VER C3C C3C C CR5 0 21.220 24.122 -31.989 -VER CAC CAC C C1 0 20.416 25.163 -32.667 -VER CBC CBC C C2 0 19.517 25.068 -33.618 -VER C2D C2D C CR5 0 21.725 20.334 -35.299 -VER CMD CMD C CH3 0 20.955 20.852 -36.487 -VER C3D C3D C CR5 0 22.325 19.109 -35.208 -VER CAD CAD C CH2 0 22.369 18.040 -36.271 -VER CBD CBD C CH2 0 23.570 18.132 -37.212 -VER CGD CGD C C 0 23.242 18.459 -38.667 -VER O1D O1D O OC -1 22.946 17.513 -39.427 -VER O2D O2D O O 0 23.287 19.655 -39.024 -VER C1 C1 C CH3 0 27.644 16.982 -30.607 -VER HHA HHA H H 0 23.560 17.112 -33.778 -VER HHB HHB H H 0 27.642 19.882 -30.058 -VER HHD HHD H H 0 21.033 22.764 -34.339 -VER HMA HMA H H 0 25.651 16.243 -32.424 -VER HMB1 HMB1 H H 0 28.041 22.784 -27.684 -VER HMB2 HMB2 H H 0 28.500 21.594 -28.616 -VER HMB3 HMB3 H H 0 27.826 21.286 -27.216 -VER HAB HAB H H 0 26.156 24.048 -26.935 -VER HBB1 HBB1 H H 0 24.407 24.967 -26.034 -VER HBB2 HBB2 H H 0 23.412 24.048 -26.946 -VER HMC1 HMC1 H H 0 21.619 26.218 -30.173 -VER HMC2 HMC2 H H 0 22.215 25.318 -29.015 -VER HMC3 HMC3 H H 0 20.659 25.296 -29.315 -VER HAC HAC H H 0 20.491 26.035 -32.312 -VER HBC1 HBC1 H H 0 19.079 25.843 -33.929 -VER HBC2 HBC2 H H 0 19.315 24.230 -33.998 -VER HMD1 HMD1 H H 0 21.397 20.588 -37.310 -VER HMD2 HMD2 H H 0 20.907 21.820 -36.458 -VER HMD3 HMD3 H H 0 20.055 20.486 -36.475 -VER HAD1 HAD1 H H 0 21.544 18.070 -36.803 -VER HAD2 HAD2 H H 0 22.381 17.158 -35.840 -VER HBD1 HBD1 H H 0 24.050 17.273 -37.190 -VER HBD2 HBD2 H H 0 24.189 18.820 -36.874 -VER H11 H11 H H 0 27.452 16.030 -30.602 -VER H12 H12 H H 0 27.755 17.291 -29.693 -VER H13 H13 H H 0 28.462 17.143 -31.104 +VER FE FE FE FE 1.00 -0.429 -0.259 -0.239 +VER NA NA N NRD5 0 -0.254 -2.257 -0.545 +VER NB NB N NRD5 -1 -2.491 -0.484 -0.443 +VER NC NC N NRD5 0 -0.699 1.654 0.402 +VER ND ND N NRD5 0 1.578 -0.121 0.307 +VER C1A C1A C CR5 0 0.910 -2.959 -0.495 +VER CHA CHA C C1 0 2.180 -2.435 -0.122 +VER C4D C4D C CR5 0 2.499 -1.126 0.253 +VER C1B C1B C CR5 0 -3.178 -1.586 -0.865 +VER CHB CHB C C1 0 -2.553 -2.813 -1.122 +VER C4A C4A C CR5 0 -1.208 -3.146 -0.955 +VER C1C C1C C CR5 0 -1.874 2.289 0.432 +VER O O O O 0 -3.062 1.737 0.115 +VER C4B C4B C CR5 0 -3.396 0.494 -0.290 +VER C1D C1D C CR5 0 2.251 1.001 0.695 +VER CHD CHD C C1 0 1.618 2.241 0.868 +VER C4C C4C C CR5 0 0.255 2.590 0.797 +VER C3A C3A C CR5 0 -0.628 -4.387 -1.152 +VER CMA CMA C CR15 0 0.698 -4.271 -0.869 +VER C2B C2B C CR5 0 -4.533 -1.292 -0.973 +VER CMB CMB C CH3 0 -5.635 -2.220 -1.405 +VER C3B C3B C CR5 0 -4.688 0.065 -0.607 +VER CAB CAB C C1 0 -5.939 0.856 -0.563 +VER CBB CBB C C2 0 -6.161 2.104 -0.225 +VER C2C C2C C CR5 0 -1.715 3.593 0.830 +VER CMC CMC C CH3 0 -2.863 4.554 0.957 +VER C3C C3C C CR5 0 -0.347 3.822 1.058 +VER CAC CAC C C1 0 0.190 5.127 1.525 +VER CBC CBC C C2 0 1.353 5.500 2.007 +VER C2D C2D C CR5 0 3.575 0.689 0.899 +VER CMD CMD C CH3 0 4.682 1.617 1.334 +VER C3D C3D C CR5 0 3.736 -0.636 0.619 +VER CAD CAD C CH2 0 5.023 -1.418 0.687 +VER CBD CBD C CH2 0 5.803 -1.454 -0.624 +VER CGD CGD C C 0 7.221 -2.004 -0.504 +VER O1D O1D O OC -1 7.377 -3.241 -0.575 +VER O2D O2D O O 0 8.154 -1.189 -0.342 +VER C1 C1 C CH3 0 -1.267 -5.674 -1.599 +VER HHA HHA H H 0 2.879 -3.074 -0.143 +VER HHB HHB H H 0 -3.107 -3.501 -1.462 +VER HHD HHD H H 0 2.193 2.978 1.004 +VER HMA HMA H H 0 1.343 -4.970 -0.921 +VER HMB1 HMB1 H H 0 -6.472 -1.954 -0.993 +VER HMB2 HMB2 H H 0 -5.428 -3.129 -1.134 +VER HMB3 HMB3 H H 0 -5.728 -2.187 -2.371 +VER HAB HAB H H 0 -6.723 0.397 -0.824 +VER HBB1 HBB1 H H 0 -7.038 2.449 -0.258 +VER HBB2 HBB2 H H 0 -5.449 2.656 0.051 +VER HMC1 HMC1 H H 0 -2.714 5.147 1.711 +VER HMC2 HMC2 H H 0 -3.689 4.065 1.099 +VER HMC3 HMC3 H H 0 -2.937 5.081 0.145 +VER HAC HAC H H 0 -0.404 5.857 1.451 +VER HBC1 HBC1 H H 0 1.506 6.409 2.208 +VER HBC2 HBC2 H H 0 2.023 4.862 2.183 +VER HMD1 HMD1 H H 0 5.182 1.213 2.062 +VER HMD2 HMD2 H H 0 4.317 2.461 1.639 +VER HMD3 HMD3 H H 0 5.281 1.779 0.587 +VER HAD1 HAD1 H H 0 4.828 -2.342 0.959 +VER HAD2 HAD2 H H 0 5.603 -1.047 1.388 +VER HBD1 HBD1 H H 0 5.851 -0.540 -0.989 +VER HBD2 HBD2 H H 0 5.307 -2.005 -1.273 +VER H11 H11 H H 0 -0.588 -6.267 -1.958 +VER H12 H12 H H 0 -1.927 -5.488 -2.286 +VER H13 H13 H H 0 -1.701 -6.100 -0.842 loop_ _chem_comp_acedrg.comp_id @@ -164,10 +163,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VER FE NA SING n 1.9 0.06 1.9 0.06 -VER FE NB SING n 1.9 0.06 1.9 0.06 -VER FE NC SING n 1.9 0.06 1.9 0.06 -VER FE ND SING n 1.9 0.06 1.9 0.06 +VER FE NA SINGLE n 1.9 0.06 1.9 0.06 +VER FE NB SINGLE n 1.9 0.06 1.9 0.06 +VER FE NC SINGLE n 1.9 0.06 1.9 0.06 +VER FE ND SINGLE n 1.9 0.06 1.9 0.06 VER NA C1A DOUBLE y 1.353 0.0200 1.353 0.0200 VER NA C4A SINGLE y 1.350 0.0200 1.350 0.0200 VER NB C1B SINGLE y 1.350 0.0200 1.350 0.0200 @@ -243,125 +242,133 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VER C1A NA C4A 105.631 3.00 -VER C1B NB C4B 105.474 2.48 -VER C1C NC C4C 105.639 2.48 -VER C4D ND C1D 105.249 3.00 -VER NA C1A CHA 122.264 3.00 -VER NA C1A CMA 109.282 2.03 -VER CHA C1A CMA 128.453 3.00 -VER C1A CHA C4D 124.237 3.00 -VER C1A CHA HHA 117.882 3.00 -VER C4D CHA HHA 117.882 3.00 -VER ND C4D CHA 122.751 3.00 -VER ND C4D C3D 108.743 1.50 -VER CHA C4D C3D 128.506 3.00 -VER NB C1B CHB 122.492 3.00 -VER NB C1B C2B 109.261 1.50 -VER CHB C1B C2B 128.247 3.00 -VER C1B CHB C4A 124.237 3.00 -VER C1B CHB HHB 117.882 3.00 -VER C4A CHB HHB 117.882 3.00 -VER NA C4A CHB 122.560 3.00 -VER NA C4A C3A 109.126 1.50 -VER CHB C4A C3A 128.314 3.00 -VER NC C1C O 121.357 3.00 -VER NC C1C C2C 109.629 1.50 -VER O C1C C2C 129.014 3.00 -VER C1C O C4B 121.813 3.00 -VER NB C4B O 121.603 3.00 -VER NB C4B C3B 109.137 2.98 -VER O C4B C3B 129.260 3.00 -VER ND C1D CHD 122.751 3.00 -VER ND C1D C2D 108.743 1.50 -VER CHD C1D C2D 128.506 3.00 -VER C1D CHD C4C 124.237 3.00 -VER C1D CHD HHD 117.882 3.00 -VER C4C CHD HHD 117.882 3.00 -VER NC C4C CHD 121.689 3.00 -VER NC C4C C3C 109.429 2.29 -VER CHD C4C C3C 128.881 3.00 -VER C4A C3A CMA 108.602 3.00 -VER C4A C3A C1 127.562 1.50 -VER CMA C3A C1 123.836 3.00 -VER C1A CMA C3A 107.359 3.00 -VER C1A CMA HMA 127.148 1.50 -VER C3A CMA HMA 125.493 1.50 -VER C1B C2B CMB 126.793 1.50 -VER C1B C2B C3B 108.156 3.00 -VER CMB C2B C3B 125.051 3.00 -VER C2B CMB HMB1 109.572 1.50 -VER C2B CMB HMB2 109.572 1.50 -VER C2B CMB HMB3 109.572 1.50 -VER HMB1 CMB HMB2 109.322 1.87 -VER HMB1 CMB HMB3 109.322 1.87 -VER HMB2 CMB HMB3 109.322 1.87 -VER C4B C3B C2B 107.973 3.00 -VER C4B C3B CAB 125.303 3.00 -VER C2B C3B CAB 126.724 3.00 -VER C3B CAB CBB 127.109 3.00 -VER C3B CAB HAB 116.019 1.61 -VER CBB CAB HAB 116.872 2.59 -VER CAB CBB HBB1 119.970 1.50 -VER CAB CBB HBB2 119.970 1.50 -VER HBB1 CBB HBB2 120.061 1.50 -VER C1C C2C CMC 126.469 3.00 -VER C1C C2C C3C 107.736 3.00 -VER CMC C2C C3C 125.795 3.00 -VER C2C CMC HMC1 109.590 1.50 -VER C2C CMC HMC2 109.590 1.50 -VER C2C CMC HMC3 109.590 1.50 -VER HMC1 CMC HMC2 109.322 1.87 -VER HMC1 CMC HMC3 109.322 1.87 -VER HMC2 CMC HMC3 109.322 1.87 -VER C4C C3C C2C 107.567 3.00 -VER C4C C3C CAC 126.731 3.00 -VER C2C C3C CAC 125.702 3.00 -VER C3C CAC CBC 127.109 3.00 -VER C3C CAC HAC 116.019 1.61 -VER CBC CAC HAC 116.872 2.59 -VER CAC CBC HBC1 119.970 1.50 -VER CAC CBC HBC2 119.970 1.50 -VER HBC1 CBC HBC2 120.061 1.50 -VER C1D C2D CMD 126.624 1.50 -VER C1D C2D C3D 108.632 3.00 -VER CMD C2D C3D 124.744 3.00 -VER C2D CMD HMD1 109.572 1.50 -VER C2D CMD HMD2 109.572 1.50 -VER C2D CMD HMD3 109.572 1.50 -VER HMD1 CMD HMD2 109.322 1.87 -VER HMD1 CMD HMD3 109.322 1.87 -VER HMD2 CMD HMD3 109.322 1.87 -VER C4D C3D C2D 108.632 3.00 -VER C4D C3D CAD 125.377 3.00 -VER C2D C3D CAD 125.990 1.50 -VER C3D CAD CBD 113.932 3.00 -VER C3D CAD HAD1 109.001 1.50 -VER C3D CAD HAD2 109.001 1.50 -VER CBD CAD HAD1 108.631 1.50 -VER CBD CAD HAD2 108.631 1.50 -VER HAD1 CAD HAD2 107.419 2.31 -VER CAD CBD CGD 114.716 3.00 -VER CAD CBD HBD1 108.790 1.50 -VER CAD CBD HBD2 108.790 1.50 -VER CGD CBD HBD1 108.586 1.50 -VER CGD CBD HBD2 108.586 1.50 -VER HBD1 CBD HBD2 107.505 1.50 -VER CBD CGD O1D 117.968 3.00 -VER CBD CGD O2D 117.968 3.00 -VER O1D CGD O2D 124.063 1.82 -VER C3A C1 H11 109.464 1.50 -VER C3A C1 H12 109.464 1.50 -VER C3A C1 H13 109.464 1.50 -VER H11 C1 H12 109.322 1.87 -VER H11 C1 H13 109.322 1.87 -VER H12 C1 H13 109.322 1.87 -VER NC FE NB 87.799 5.524 -VER NC FE ND 87.799 5.524 -VER NC FE NA 157.262 7.796 -VER NB FE ND 157.262 7.796 -VER NB FE NA 87.799 5.524 -VER ND FE NA 87.799 5.524 +VER FE NA C1A 127.1845 5.0 +VER FE NA C4A 127.1845 5.0 +VER FE NB C1B 127.2630 5.0 +VER FE NB C4B 127.2630 5.0 +VER FE NC C1C 127.1805 5.0 +VER FE NC C4C 127.1805 5.0 +VER FE ND C4D 127.3755 5.0 +VER FE ND C1D 127.3755 5.0 +VER C1A NA C4A 105.631 3.00 +VER C1B NB C4B 105.474 2.48 +VER C1C NC C4C 105.639 2.48 +VER C4D ND C1D 105.249 3.00 +VER NA C1A CHA 122.264 3.00 +VER NA C1A CMA 109.282 2.03 +VER CHA C1A CMA 128.453 3.00 +VER C1A CHA C4D 124.237 3.00 +VER C1A CHA HHA 117.882 3.00 +VER C4D CHA HHA 117.882 3.00 +VER ND C4D CHA 122.751 3.00 +VER ND C4D C3D 108.743 1.50 +VER CHA C4D C3D 128.506 3.00 +VER NB C1B CHB 122.492 3.00 +VER NB C1B C2B 109.261 1.50 +VER CHB C1B C2B 128.247 3.00 +VER C1B CHB C4A 124.237 3.00 +VER C1B CHB HHB 117.882 3.00 +VER C4A CHB HHB 117.882 3.00 +VER NA C4A CHB 122.560 3.00 +VER NA C4A C3A 109.126 1.50 +VER CHB C4A C3A 128.314 3.00 +VER NC C1C O 121.357 3.00 +VER NC C1C C2C 109.629 1.50 +VER O C1C C2C 129.014 3.00 +VER C1C O C4B 121.813 3.00 +VER NB C4B O 121.603 3.00 +VER NB C4B C3B 109.137 2.98 +VER O C4B C3B 129.260 3.00 +VER ND C1D CHD 122.751 3.00 +VER ND C1D C2D 108.743 1.50 +VER CHD C1D C2D 128.506 3.00 +VER C1D CHD C4C 124.237 3.00 +VER C1D CHD HHD 117.882 3.00 +VER C4C CHD HHD 117.882 3.00 +VER NC C4C CHD 121.689 3.00 +VER NC C4C C3C 109.429 2.29 +VER CHD C4C C3C 128.881 3.00 +VER C4A C3A CMA 108.602 3.00 +VER C4A C3A C1 127.562 1.50 +VER CMA C3A C1 123.836 3.00 +VER C1A CMA C3A 107.359 3.00 +VER C1A CMA HMA 127.148 1.50 +VER C3A CMA HMA 125.493 1.50 +VER C1B C2B CMB 126.793 1.50 +VER C1B C2B C3B 108.156 3.00 +VER CMB C2B C3B 125.051 3.00 +VER C2B CMB HMB1 109.572 1.50 +VER C2B CMB HMB2 109.572 1.50 +VER C2B CMB HMB3 109.572 1.50 +VER HMB1 CMB HMB2 109.322 1.87 +VER HMB1 CMB HMB3 109.322 1.87 +VER HMB2 CMB HMB3 109.322 1.87 +VER C4B C3B C2B 107.973 3.00 +VER C4B C3B CAB 125.303 3.00 +VER C2B C3B CAB 126.724 3.00 +VER C3B CAB CBB 127.109 3.00 +VER C3B CAB HAB 116.019 1.61 +VER CBB CAB HAB 116.872 2.59 +VER CAB CBB HBB1 119.970 1.50 +VER CAB CBB HBB2 119.970 1.50 +VER HBB1 CBB HBB2 120.061 1.50 +VER C1C C2C CMC 126.469 3.00 +VER C1C C2C C3C 107.736 3.00 +VER CMC C2C C3C 125.795 3.00 +VER C2C CMC HMC1 109.590 1.50 +VER C2C CMC HMC2 109.590 1.50 +VER C2C CMC HMC3 109.590 1.50 +VER HMC1 CMC HMC2 109.322 1.87 +VER HMC1 CMC HMC3 109.322 1.87 +VER HMC2 CMC HMC3 109.322 1.87 +VER C4C C3C C2C 107.567 3.00 +VER C4C C3C CAC 126.731 3.00 +VER C2C C3C CAC 125.702 3.00 +VER C3C CAC CBC 127.109 3.00 +VER C3C CAC HAC 116.019 1.61 +VER CBC CAC HAC 116.872 2.59 +VER CAC CBC HBC1 119.970 1.50 +VER CAC CBC HBC2 119.970 1.50 +VER HBC1 CBC HBC2 120.061 1.50 +VER C1D C2D CMD 126.624 1.50 +VER C1D C2D C3D 108.632 3.00 +VER CMD C2D C3D 124.744 3.00 +VER C2D CMD HMD1 109.572 1.50 +VER C2D CMD HMD2 109.572 1.50 +VER C2D CMD HMD3 109.572 1.50 +VER HMD1 CMD HMD2 109.322 1.87 +VER HMD1 CMD HMD3 109.322 1.87 +VER HMD2 CMD HMD3 109.322 1.87 +VER C4D C3D C2D 108.632 3.00 +VER C4D C3D CAD 125.377 3.00 +VER C2D C3D CAD 125.990 1.50 +VER C3D CAD CBD 113.932 3.00 +VER C3D CAD HAD1 109.001 1.50 +VER C3D CAD HAD2 109.001 1.50 +VER CBD CAD HAD1 108.631 1.50 +VER CBD CAD HAD2 108.631 1.50 +VER HAD1 CAD HAD2 107.419 2.31 +VER CAD CBD CGD 114.716 3.00 +VER CAD CBD HBD1 108.790 1.50 +VER CAD CBD HBD2 108.790 1.50 +VER CGD CBD HBD1 108.586 1.50 +VER CGD CBD HBD2 108.586 1.50 +VER HBD1 CBD HBD2 107.505 1.50 +VER CBD CGD O1D 117.968 3.00 +VER CBD CGD O2D 117.968 3.00 +VER O1D CGD O2D 124.063 1.82 +VER C3A C1 H11 109.464 1.50 +VER C3A C1 H12 109.464 1.50 +VER C3A C1 H13 109.464 1.50 +VER H11 C1 H12 109.322 1.87 +VER H11 C1 H13 109.322 1.87 +VER H12 C1 H13 109.322 1.87 +VER NC FE NB 87.8 5.52 +VER NC FE ND 87.8 5.52 +VER NC FE NA 157.26 7.8 +VER NB FE ND 157.26 7.8 +VER NB FE NA 87.8 5.52 +VER ND FE NA 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -373,73 +380,67 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VER const_sp2_sp2_1 CMA C1A NA C4A 0.000 0.0 1 -VER const_57 C3A C4A NA C1A 0.000 0.0 1 -VER sp2_sp2_81 NC C1C O C4B 180.000 5.0 2 -VER const_31 NC C1C C2C C3C 0.000 0.0 1 -VER const_34 O C1C C2C CMC 0.000 0.0 1 -VER sp2_sp2_83 NB C4B O C1C 180.000 5.0 2 -VER const_25 C2B C3B C4B NB 0.000 0.0 1 -VER const_28 CAB C3B C4B O 0.000 0.0 1 -VER sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -VER sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -VER const_53 ND C1D C2D C3D 0.000 0.0 1 -VER const_56 CHD C1D C2D CMD 0.000 0.0 1 -VER sp2_sp2_89 C3C C4C CHD C1D 180.000 5.0 2 -VER sp2_sp2_92 NC C4C CHD HHD 180.000 5.0 2 -VER const_39 C2C C3C C4C NC 0.000 0.0 1 -VER const_42 CAC C3C C4C CHD 0.000 0.0 1 -VER const_sp2_sp2_7 C4A C3A CMA C1A 0.000 0.0 1 -VER const_10 C1 C3A CMA HMA 0.000 0.0 1 -VER sp2_sp3_1 C4A C3A C1 H11 150.000 20.0 6 -VER sp2_sp3_7 C1B C2B CMB HMB1 150.000 20.0 6 -VER const_21 C1B C2B C3B C4B 0.000 0.0 1 -VER const_24 CMB C2B C3B CAB 0.000 0.0 1 -VER const_59 C3B C4B NB C1B 0.000 0.0 1 -VER const_15 C2B C1B NB C4B 0.000 0.0 1 -VER sp2_sp2_93 C4B C3B CAB CBB 180.000 5.0 2 -VER sp2_sp2_96 C2B C3B CAB HAB 180.000 5.0 2 -VER sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -VER sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -VER sp2_sp3_13 C1C C2C CMC HMC1 150.000 20.0 6 -VER const_35 C1C C2C C3C C4C 0.000 0.0 1 -VER const_38 CMC C2C C3C CAC 0.000 0.0 1 -VER sp2_sp2_101 C4C C3C CAC CBC 180.000 5.0 2 -VER sp2_sp2_104 C2C C3C CAC HAC 180.000 5.0 2 -VER sp2_sp2_105 C3C CAC CBC HBC1 180.000 5.0 2 -VER sp2_sp2_108 HAC CAC CBC HBC2 180.000 5.0 2 -VER sp2_sp3_19 C1D C2D CMD HMD1 150.000 20.0 6 -VER const_49 C1D C2D C3D C4D 0.000 0.0 1 -VER const_52 CMD C2D C3D CAD 0.000 0.0 1 -VER const_29 C2C C1C NC C4C 0.000 0.0 1 -VER const_61 C3C C4C NC C1C 0.000 0.0 1 -VER sp2_sp3_26 C4D C3D CAD CBD -90.000 20.0 6 -VER sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -VER sp2_sp3_32 O1D CGD CBD CAD 120.000 20.0 6 -VER const_63 C2D C1D ND C4D 0.000 0.0 1 -VER const_43 C3D C4D ND C1D 0.000 0.0 1 -VER const_sp2_sp2_3 NA C1A CMA C3A 0.000 0.0 1 -VER const_sp2_sp2_6 CHA C1A CMA HMA 0.000 0.0 1 -VER sp2_sp2_65 CMA C1A CHA C4D 180.000 5.0 2 -VER sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 -VER sp2_sp2_69 C3D C4D CHA C1A 180.000 5.0 2 -VER sp2_sp2_72 ND C4D CHA HHA 180.000 5.0 2 -VER const_45 C2D C3D C4D ND 0.000 0.0 1 -VER const_48 CAD C3D C4D CHA 0.000 0.0 1 -VER const_17 NB C1B C2B C3B 0.000 0.0 1 -VER const_20 CHB C1B C2B CMB 0.000 0.0 1 -VER sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 -VER sp2_sp2_76 NB C1B CHB HHB 180.000 5.0 2 -VER sp2_sp2_77 C3A C4A CHB C1B 180.000 5.0 2 -VER sp2_sp2_80 NA C4A CHB HHB 180.000 5.0 2 -VER const_11 CMA C3A C4A NA 0.000 0.0 1 -VER const_14 C1 C3A C4A CHB 0.000 0.0 1 +VER const_0 CHA C1A NA C4A 180.000 0.0 1 +VER const_1 CHB C4A NA C1A 180.000 0.0 1 +VER sp2_sp2_1 NC C1C O C4B 180.000 5.0 2 +VER const_2 O C1C C2C CMC 0.000 0.0 1 +VER sp2_sp2_2 NB C4B O C1C 180.000 5.0 2 +VER const_3 CAB C3B C4B O 0.000 0.0 1 +VER sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +VER const_4 CHD C1D C2D CMD 0.000 0.0 1 +VER sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +VER const_5 CAC C3C C4C CHD 0.000 0.0 1 +VER const_6 C1 C3A CMA C1A 180.000 0.0 1 +VER sp2_sp3_1 C4A C3A C1 H11 150.000 20.0 6 +VER sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +VER const_7 CMB C2B C3B CAB 0.000 0.0 1 +VER const_8 O C4B NB C1B 180.000 0.0 1 +VER const_9 CHB C1B NB C4B 180.000 0.0 1 +VER sp2_sp2_5 C4B C3B CAB CBB 180.000 5.0 2 +VER sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +VER sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +VER const_10 CMC C2C C3C CAC 0.000 0.0 1 +VER sp2_sp2_7 C4C C3C CAC CBC 180.000 5.0 2 +VER sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +VER sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +VER const_11 CMD C2D C3D CAD 0.000 0.0 1 +VER const_12 O C1C NC C4C 180.000 0.0 1 +VER const_13 CHD C4C NC C1C 180.000 0.0 1 +VER sp2_sp3_5 C4D C3D CAD CBD -90.000 20.0 6 +VER sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +VER sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +VER const_14 CHD C1D ND C4D 180.000 0.0 1 +VER const_15 CHA C4D ND C1D 180.000 0.0 1 +VER const_16 CHA C1A CMA C3A 180.000 0.0 1 +VER sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +VER sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +VER const_17 CAD C3D C4D CHA 0.000 0.0 1 +VER const_18 CHB C1B C2B CMB 0.000 0.0 1 +VER sp2_sp2_11 NB C1B CHB C4A 0.000 5.0 2 +VER sp2_sp2_12 NA C4A CHB C1B 0.000 5.0 2 +VER const_19 C1 C3A C4A CHB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +VER plan-13 FE 0.060 +VER plan-13 NA 0.060 +VER plan-13 C1A 0.060 +VER plan-13 C4A 0.060 +VER plan-14 FE 0.060 +VER plan-14 NB 0.060 +VER plan-14 C1B 0.060 +VER plan-14 C4B 0.060 +VER plan-15 FE 0.060 +VER plan-15 NC 0.060 +VER plan-15 C1C 0.060 +VER plan-15 C4C 0.060 +VER plan-16 FE 0.060 +VER plan-16 ND 0.060 +VER plan-16 C4D 0.060 +VER plan-16 C1D 0.060 VER plan-1 C1 0.020 VER plan-1 C1A 0.020 VER plan-1 C3A 0.020 @@ -540,14 +541,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VER acedrg 289 "dictionary generator" -VER acedrg_database 12 "data source" -VER rdkit 2019.09.1 "Chemoinformatics tool" -VER servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VER servalcat 0.4.62 'optimization tool' +VER acedrg 311 'dictionary generator' +VER 'acedrg_database' 12 'data source' +VER rdkit 2019.09.1 'Chemoinformatics tool' +VER servalcat 0.4.93 'optimization tool' +VER metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VG1.cif b/v/VG1.cif index 7a10764690..10b7889d74 100644 --- a/v/VG1.cif +++ b/v/VG1.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VG1 VG1 ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE NON-POLYMER 30 19 . data_comp_VG1 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,37 +20,37 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VG1 V V V V 6.00 37.850 66.570 69.005 -VG1 C1 C1 C CH1 0 39.643 68.855 74.381 -VG1 C2 C2 C CH1 0 40.108 70.189 73.776 -VG1 C3 C3 C CH1 0 38.964 70.921 73.062 -VG1 C4 C4 C CH1 0 38.203 70.033 72.071 -VG1 C5 C5 C CH1 0 37.806 68.686 72.697 -VG1 C6 C6 C CH2 0 37.376 67.611 71.701 -VG1 O1 O1 O O2 0 38.881 69.096 75.535 -VG1 O2 O2 O OH1 0 40.688 70.987 74.806 -VG1 O3 O3 O OH1 0 39.537 72.059 72.413 -VG1 O4 O4 O OH1 0 37.066 70.789 71.650 -VG1 O5 O5 O O2 0 38.906 68.077 73.426 -VG1 O6 O6 O OC -1 38.427 67.226 70.816 -VG1 P P P P 0 38.487 67.952 76.616 -VG1 OP1 OP1 O OP -1 39.786 67.376 77.162 -VG1 OP2 OP2 O OP -1 37.689 68.659 77.701 -VG1 OP3 OP3 O O 0 37.650 66.903 75.898 -VG1 OV1 OV1 O O -1 37.458 68.097 68.556 -VG1 OV2 OV2 O O -2 39.374 66.046 68.701 -VG1 OV3 OV3 O O -2 36.751 65.467 69.527 -VG1 H1 H1 H H 0 40.442 68.340 74.636 -VG1 H2 H2 H H 0 40.810 69.997 73.112 -VG1 H3 H3 H H 0 38.323 71.245 73.748 -VG1 H4 H4 H H 0 38.783 69.872 71.278 -VG1 H5 H5 H H 0 37.053 68.848 73.327 -VG1 H61 H61 H H 0 36.611 67.942 71.172 -VG1 H62 H62 H H 0 37.075 66.815 72.200 -VG1 HO2 HO2 H H 0 41.041 71.686 74.494 -VG1 HO3 HO3 H H 0 38.941 72.558 72.086 -VG1 HO4 HO4 H H 0 36.648 70.424 71.016 -VG1 HTV HTV H H 0 36.685 68.093 68.165 +VG1 V V V V 6.00 38.061 66.415 69.047 +VG1 C1 C1 C CH1 0 39.552 68.847 74.419 +VG1 C2 C2 C CH1 0 39.975 70.236 73.915 +VG1 C3 C3 C CH1 0 38.855 70.925 73.125 +VG1 C4 C4 C CH1 0 38.230 70.031 72.046 +VG1 C5 C5 C CH1 0 37.861 68.645 72.602 +VG1 C6 C6 C CH2 0 37.532 67.586 71.552 +VG1 O1 O1 O O2 0 38.679 68.982 75.510 +VG1 O2 O2 O OH1 0 40.399 71.022 75.027 +VG1 O3 O3 O OH1 0 39.414 72.112 72.559 +VG1 O4 O4 O OH1 0 37.094 70.740 71.549 +VG1 O5 O5 O O2 0 38.956 68.074 73.367 +VG1 O6 O6 O OC -1 38.627 67.303 70.683 +VG1 P P P P 0 38.228 67.756 76.473 +VG1 OP1 OP1 O OP -1 39.491 67.172 77.090 +VG1 OP2 OP2 O OP -1 37.320 68.368 77.529 +VG1 OP3 OP3 O O 0 37.485 66.741 75.616 +VG1 OV1 OV1 O O -1 39.438 66.165 68.251 +VG1 OV2 OV2 O O -1 37.847 64.804 70.099 +VG1 OV3 OV3 O O -1 37.484 68.151 68.421 +VG1 H1 H1 H H 0 40.359 68.371 74.721 +VG1 H2 H2 H H 0 40.748 70.122 73.314 +VG1 H3 H3 H H 0 38.141 71.191 73.762 +VG1 H4 H4 H H 0 38.883 69.926 71.303 +VG1 H5 H5 H H 0 37.071 68.750 73.198 +VG1 H61 H61 H H 0 36.763 67.890 71.014 +VG1 H62 H62 H H 0 37.268 66.754 72.011 +VG1 HO2 HO2 H H 0 40.729 71.757 74.779 +VG1 HO3 HO3 H H 0 38.821 72.589 72.196 +VG1 HO4 HO4 H H 0 36.754 70.377 70.870 +VG1 HTV HTV H H 0 39.291 65.643 67.576 loop_ _chem_comp_tree.comp_id @@ -137,10 +136,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VG1 O6 V SING n 2.0 0.04 2.0 0.04 -VG1 V OV1 SING n 1.64 0.03 1.64 0.03 -VG1 V OV2 DOUB n 1.64 0.03 1.64 0.03 -VG1 V OV3 DOUB n 1.64 0.03 1.64 0.03 +VG1 O6 V SINGLE n 1.93 0.06 1.93 0.06 +VG1 V OV1 SINGLE n 1.61 0.03 1.61 0.03 +VG1 V OV2 SINGLE n 1.93 0.06 1.93 0.06 +VG1 V OV3 SINGLE n 1.93 0.06 1.93 0.06 VG1 C1 C2 SINGLE n 1.529 0.0100 1.529 0.0100 VG1 C1 O1 SINGLE n 1.399 0.0109 1.399 0.0109 VG1 C1 O5 SINGLE n 1.425 0.0105 1.425 0.0105 @@ -225,12 +224,12 @@ VG1 O1 P OP3 106.327 3.00 VG1 OP1 P OP2 112.049 3.00 VG1 OP1 P OP3 112.049 3.00 VG1 OP2 P OP3 112.049 3.00 -VG1 OV2 V O6 90.478 6.018 -VG1 OV2 V OV1 119.941 9.227 -VG1 OV2 V OV3 119.941 9.227 -VG1 O6 V OV1 90.478 6.018 -VG1 O6 V OV3 90.478 6.018 -VG1 OV1 V OV3 119.941 9.227 +VG1 OV2 V O6 86.69 2.95 +VG1 OV2 V OV1 103.81 3.11 +VG1 OV2 V OV3 152.13 5.66 +VG1 O6 V OV1 103.81 3.11 +VG1 O6 V OV3 86.69 2.95 +VG1 OV1 V OV3 103.81 3.11 loop_ _chem_comp_tor.comp_id @@ -242,36 +241,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VG1 nu0 C5 O5 C1 C2 -62.435 10.0 3 -VG1 nu1 O5 C1 C2 C3 56.659 10.0 3 -VG1 nu2 C1 C2 C3 C4 -51.641 10.0 3 -VG1 nu3 C2 C3 C4 C5 51.471 10.0 3 -VG1 nu4 C3 C4 C5 O5 -57.120 10.0 3 -VG1 nu5 C4 C5 O5 C1 62.916 10.0 3 -VG1 sp3_sp3_40 C2 C1 O1 P 180.000 10.0 3 -VG1 sp3_sp3_41 O5 C1 O1 P 60.000 10.0 3 -VG1 sp3_sp3_42 H1 C1 O1 P -60.000 10.0 3 -VG1 sp3_sp3_46 C1 C2 O2 HO2 180.000 10.0 3 -VG1 sp3_sp3_47 C3 C2 O2 HO2 60.000 10.0 3 -VG1 sp3_sp3_48 H2 C2 O2 HO2 -60.000 10.0 3 -VG1 sp3_sp3_49 C2 C3 O3 HO3 180.000 10.0 3 -VG1 sp3_sp3_50 C4 C3 O3 HO3 60.000 10.0 3 -VG1 sp3_sp3_51 H3 C3 O3 HO3 -60.000 10.0 3 -VG1 sp3_sp3_52 C3 C4 O4 HO4 180.000 10.0 3 -VG1 sp3_sp3_53 C5 C4 O4 HO4 60.000 10.0 3 -VG1 sp3_sp3_54 H4 C4 O4 HO4 -60.000 10.0 3 -VG1 sp3_sp3_55 C4 C5 C6 O6 180.000 10.0 3 -VG1 sp3_sp3_56 C4 C5 C6 H61 -60.000 10.0 3 -VG1 sp3_sp3_57 C4 C5 C6 H62 60.000 10.0 3 -VG1 sp3_sp3_58 O5 C5 C6 O6 60.000 10.0 3 -VG1 sp3_sp3_59 O5 C5 C6 H61 180.000 10.0 3 -VG1 sp3_sp3_60 O5 C5 C6 H62 -60.000 10.0 3 -VG1 sp3_sp3_61 H5 C5 C6 O6 -60.000 10.0 3 -VG1 sp3_sp3_62 H5 C5 C6 H61 60.000 10.0 3 -VG1 sp3_sp3_63 H5 C5 C6 H62 180.000 10.0 3 -VG1 sp3_sp3_64 C1 O1 P OP2 180.000 10.0 3 -VG1 sp3_sp3_65 C1 O1 P OP1 -60.000 10.0 3 -VG1 sp3_sp3_66 C1 O1 P OP3 60.000 10.0 3 +VG1 nu0 C5 O5 C1 C2 -70.096 10.0 3 +VG1 nu1 O5 C1 C2 C3 37.673 10.0 3 +VG1 nu2 C1 C2 C3 C4 23.419 10.0 3 +VG1 nu3 C2 C3 C4 C5 -56.384 10.0 3 +VG1 nu4 C3 C4 C5 O5 28.727 10.0 3 +VG1 nu5 C4 C5 O5 C1 34.387 10.0 3 +VG1 sp3_sp3_1 C2 C1 O1 P 180.000 10.0 3 +VG1 sp3_sp3_2 O5 C1 O1 P 60.000 10.0 3 +VG1 sp3_sp3_3 H1 C1 O1 P -60.000 10.0 3 +VG1 sp3_sp3_4 C1 C2 O2 HO2 180.000 10.0 3 +VG1 sp3_sp3_5 C3 C2 O2 HO2 60.000 10.0 3 +VG1 sp3_sp3_6 H2 C2 O2 HO2 -60.000 10.0 3 +VG1 sp3_sp3_7 C2 C3 O3 HO3 180.000 10.0 3 +VG1 sp3_sp3_8 C4 C3 O3 HO3 60.000 10.0 3 +VG1 sp3_sp3_9 H3 C3 O3 HO3 -60.000 10.0 3 +VG1 sp3_sp3_10 C3 C4 O4 HO4 180.000 10.0 3 +VG1 sp3_sp3_11 C5 C4 O4 HO4 60.000 10.0 3 +VG1 sp3_sp3_12 H4 C4 O4 HO4 -60.000 10.0 3 +VG1 sp3_sp3_13 C4 C5 C6 O6 180.000 10.0 3 +VG1 sp3_sp3_14 C4 C5 C6 H61 -60.000 10.0 3 +VG1 sp3_sp3_15 C4 C5 C6 H62 60.000 10.0 3 +VG1 sp3_sp3_16 O5 C5 C6 O6 60.000 10.0 3 +VG1 sp3_sp3_17 O5 C5 C6 H61 180.000 10.0 3 +VG1 sp3_sp3_18 O5 C5 C6 H62 -60.000 10.0 3 +VG1 sp3_sp3_19 H5 C5 C6 O6 -60.000 10.0 3 +VG1 sp3_sp3_20 H5 C5 C6 H61 60.000 10.0 3 +VG1 sp3_sp3_21 H5 C5 C6 H62 180.000 10.0 3 +VG1 sp3_sp3_22 C1 O1 P OP2 180.000 10.0 3 +VG1 sp3_sp3_23 C1 O1 P OP1 -60.000 10.0 3 +VG1 sp3_sp3_24 C1 O1 P OP3 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -305,14 +304,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VG1 acedrg 290 "dictionary generator" -VG1 acedrg_database 12 "data source" -VG1 rdkit 2019.09.1 "Chemoinformatics tool" -VG1 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VG1 servalcat 0.4.62 'optimization tool' +VG1 acedrg 311 'dictionary generator' +VG1 'acedrg_database' 12 'data source' +VG1 rdkit 2019.09.1 'Chemoinformatics tool' +VG1 servalcat 0.4.93 'optimization tool' +VG1 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VHL.cif b/v/VHL.cif new file mode 100644 index 0000000000..2834f3938d --- /dev/null +++ b/v/VHL.cif @@ -0,0 +1,232 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VHL VHL "Tricarbonyl di(imidazole) rhenium(I)" NON-POLYMER 22 16 . + +data_comp_VHL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VHL RE RE RE RE 5.00 0.198 23.910 35.314 +VHL C1 C1 C C -1 1.309 22.981 36.544 +VHL C2 C2 C C -1 -1.285 23.578 36.487 +VHL C3 C3 C C -1 -0.160 22.230 34.455 +VHL C6 C6 C CR15 0 3.054 23.946 33.852 +VHL C5 C5 C CR15 0 3.742 24.586 32.897 +VHL C4 C4 C CR15 0 1.784 25.487 33.031 +VHL C7 C7 C CR15 0 0.126 27.087 35.637 +VHL C9 C9 C CR15 0 1.453 26.249 37.121 +VHL C8 C8 C CR15 0 1.438 27.579 37.281 +VHL N1 N1 N NRD5 -1 1.809 24.501 33.953 +VHL N2 N2 N NRD5 0 2.955 25.568 32.363 +VHL N3 N3 N NRD5 -1 0.627 25.915 36.083 +VHL N4 N4 N NRD5 0 0.602 28.130 36.350 +VHL O1 O1 O O 1 2.022 22.385 37.334 +VHL O2 O2 O O 1 -2.227 23.365 37.233 +VHL O3 O3 O O 1 -0.388 21.163 33.909 +VHL H61 H61 H H 0 3.375 23.228 34.371 +VHL H51 H51 H H 0 4.626 24.393 32.634 +VHL H41 H41 H H 0 1.045 26.047 32.873 +VHL H71 H71 H H 0 -0.478 27.166 34.921 +VHL H91 H91 H H 0 1.951 25.640 37.639 +VHL H81 H81 H H 0 1.923 28.059 37.930 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VHL C1 C(O) +VHL C2 C(O) +VHL C3 C(O) +VHL C6 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +VHL C5 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +VHL C4 C[5a](N[5a]C[5a])2(H){2|H<1>} +VHL C7 C[5a](N[5a]C[5a])2(H){2|H<1>} +VHL C9 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +VHL C8 C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>} +VHL N1 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +VHL N2 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +VHL N3 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +VHL N4 N[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|H<1>} +VHL O1 O(C) +VHL O2 O(C) +VHL O3 O(C) +VHL H61 H(C[5a]C[5a]N[5a]) +VHL H51 H(C[5a]C[5a]N[5a]) +VHL H41 H(C[5a]N[5a]2) +VHL H71 H(C[5a]N[5a]2) +VHL H91 H(C[5a]C[5a]N[5a]) +VHL H81 H(C[5a]C[5a]N[5a]) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VHL RE N1 SINGLE n 2.19 0.03 2.19 0.03 +VHL RE N3 SINGLE n 2.19 0.03 2.19 0.03 +VHL RE C1 SINGLE n 1.9 0.03 1.9 0.03 +VHL RE C2 SINGLE n 1.92 0.02 1.92 0.02 +VHL RE C3 SINGLE n 1.92 0.02 1.92 0.02 +VHL C1 O1 TRIPLE n 1.220 0.0200 1.220 0.0200 +VHL C2 O2 TRIPLE n 1.220 0.0200 1.220 0.0200 +VHL C3 O3 TRIPLE n 1.220 0.0200 1.220 0.0200 +VHL C4 N1 SINGLE y 1.348 0.0131 1.348 0.0131 +VHL C6 N1 SINGLE y 1.369 0.0200 1.369 0.0200 +VHL C4 N2 DOUBLE y 1.348 0.0131 1.348 0.0131 +VHL C5 N2 SINGLE y 1.369 0.0200 1.369 0.0200 +VHL C6 C5 DOUBLE y 1.345 0.0182 1.345 0.0182 +VHL C7 N3 SINGLE y 1.348 0.0131 1.348 0.0131 +VHL C9 N3 SINGLE y 1.369 0.0200 1.369 0.0200 +VHL C7 N4 DOUBLE y 1.348 0.0131 1.348 0.0131 +VHL C8 N4 SINGLE y 1.369 0.0200 1.369 0.0200 +VHL C9 C8 DOUBLE y 1.345 0.0182 1.345 0.0182 +VHL C6 H61 SINGLE n 1.085 0.0150 0.942 0.0200 +VHL C5 H51 SINGLE n 1.085 0.0150 0.942 0.0200 +VHL C4 H41 SINGLE n 1.085 0.0150 0.940 0.0200 +VHL C7 H71 SINGLE n 1.085 0.0150 0.940 0.0200 +VHL C9 H91 SINGLE n 1.085 0.0150 0.942 0.0200 +VHL C8 H81 SINGLE n 1.085 0.0150 0.942 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VHL RE N1 C4 127.7945 5.0 +VHL RE N1 C6 127.7945 5.0 +VHL RE N3 C7 127.7945 5.0 +VHL RE N3 C9 127.7945 5.0 +VHL RE C1 O1 180.00 5.0 +VHL RE C2 O2 180.00 5.0 +VHL RE C3 O3 180.00 5.0 +VHL N1 C6 C5 110.142 3.00 +VHL N1 C6 H61 124.507 2.79 +VHL C5 C6 H61 125.351 1.50 +VHL N2 C5 C6 110.142 3.00 +VHL N2 C5 H51 124.507 2.79 +VHL C6 C5 H51 125.351 1.50 +VHL N1 C4 N2 110.895 1.58 +VHL N1 C4 H41 124.553 1.50 +VHL N2 C4 H41 124.553 1.50 +VHL N3 C7 N4 110.895 1.58 +VHL N3 C7 H71 124.553 1.50 +VHL N4 C7 H71 124.553 1.50 +VHL N3 C9 C8 110.142 3.00 +VHL N3 C9 H91 124.507 2.79 +VHL C8 C9 H91 125.351 1.50 +VHL N4 C8 C9 110.142 3.00 +VHL N4 C8 H81 124.507 2.79 +VHL C9 C8 H81 125.351 1.50 +VHL C4 N1 C6 104.411 3.00 +VHL C4 N2 C5 104.411 3.00 +VHL C7 N3 C9 104.411 3.00 +VHL C7 N4 C8 104.411 3.00 +VHL C1 RE C2 88.27 1.47 +VHL C1 RE C3 88.27 1.47 +VHL C1 RE N1 95.77 2.49 +VHL C1 RE N3 95.77 2.49 +VHL C2 RE C3 88.63 1.54 +VHL C2 RE N1 173.68 2.61 +VHL C2 RE N3 95.44 2.71 +VHL C3 RE N1 95.44 2.71 +VHL C3 RE N3 173.68 2.61 +VHL N1 RE N3 80.29 4.28 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VHL const_0 N2 C5 C6 N1 0.000 0.0 1 +VHL const_1 C5 C6 N1 C4 0.000 0.0 1 +VHL const_2 C6 C5 N2 C4 0.000 0.0 1 +VHL const_3 N1 C4 N2 C5 0.000 0.0 1 +VHL const_4 N2 C4 N1 C6 0.000 0.0 1 +VHL const_5 N4 C7 N3 C9 0.000 0.0 1 +VHL const_6 N3 C7 N4 C8 0.000 0.0 1 +VHL const_7 C8 C9 N3 C7 0.000 0.0 1 +VHL const_8 N4 C8 C9 N3 0.000 0.0 1 +VHL const_9 C9 C8 N4 C7 0.000 0.0 1 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VHL plan-3 RE 0.060 +VHL plan-3 N1 0.060 +VHL plan-3 C4 0.060 +VHL plan-3 C6 0.060 +VHL plan-4 RE 0.060 +VHL plan-4 N3 0.060 +VHL plan-4 C7 0.060 +VHL plan-4 C9 0.060 +VHL plan-1 C4 0.020 +VHL plan-1 C5 0.020 +VHL plan-1 C6 0.020 +VHL plan-1 H41 0.020 +VHL plan-1 H51 0.020 +VHL plan-1 H61 0.020 +VHL plan-1 N1 0.020 +VHL plan-1 N2 0.020 +VHL plan-2 C7 0.020 +VHL plan-2 C8 0.020 +VHL plan-2 C9 0.020 +VHL plan-2 H71 0.020 +VHL plan-2 H81 0.020 +VHL plan-2 H91 0.020 +VHL plan-2 N3 0.020 +VHL plan-2 N4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VHL ring-1 C6 YES +VHL ring-1 C5 YES +VHL ring-1 C4 YES +VHL ring-1 N1 YES +VHL ring-1 N2 YES +VHL ring-2 C7 YES +VHL ring-2 C9 YES +VHL ring-2 C8 YES +VHL ring-2 N3 YES +VHL ring-2 N4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VHL acedrg 311 'dictionary generator' +VHL 'acedrg_database' 12 'data source' +VHL rdkit 2019.09.1 'Chemoinformatics tool' +VHL servalcat 0.4.93 'optimization tool' +VHL metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VHR.cif b/v/VHR.cif index cfefa756c3..2881e51ce1 100644 --- a/v/VHR.cif +++ b/v/VHR.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VHR VHR "Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)" NON-POLYMER 22 17 . data_comp_VHR - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,30 +20,30 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VHR FE1 FE1 FE FE 7.00 -29.189 6.226 41.232 -VHR FE2 FE2 FE FE 8.00 -29.916 4.263 42.324 -VHR C1 C1 C CH2 0 -27.476 3.775 39.731 -VHR C2 C2 C CH2 0 -29.819 4.094 38.734 -VHR C3 C3 C C -2 -30.189 7.654 40.746 -VHR C4 C4 C C -1 -27.857 7.281 41.858 -VHR C5 C5 C C -2 -29.998 6.126 42.859 -VHR C7 C7 C C -2 -29.154 3.895 43.913 -VHR S1 S1 S S1 -1 -27.767 4.395 41.405 -VHR S2 S2 S S1 -1 -30.672 4.781 40.170 -VHR O3 O3 O O 0 -30.961 8.791 40.410 -VHR N4 N4 N NSP 0 -26.913 7.996 42.259 -VHR O5 O5 O O 0 -30.273 6.990 44.102 -VHR N6 N6 N NSP 0 -32.811 3.948 43.240 -VHR O7 O7 O O 0 -28.538 3.567 45.144 -VHR C6 C6 C C -1 -31.630 4.108 42.850 -VHR N1 N1 N N31 0 -28.714 3.223 39.161 -VHR C C C C -1 -29.949 2.366 41.965 -VHR N N N NSP 0 -29.955 1.140 41.708 -VHR H1 H1 H H 0 -27.154 4.503 39.174 -VHR H2 H2 H H 0 -26.799 3.079 39.766 -VHR H3 H3 H H 0 -30.452 3.578 38.208 -VHR H4 H4 H H 0 -29.473 4.822 38.191 -VHR H11 H11 H H 0 -28.509 2.620 38.484 +VHR FE1 FE1 FE FE 7.00 -28.869 6.216 40.914 +VHR FE2 FE2 FE FE 8.00 -29.844 4.057 42.292 +VHR C1 C1 C CH2 0 -27.624 3.513 39.560 +VHR C2 C2 C CH2 0 -29.991 4.052 38.734 +VHR C3 C3 C C -2 -29.816 7.698 40.715 +VHR C4 C4 C C -1 -27.465 7.173 41.423 +VHR C5 C5 C C -2 -29.547 5.938 42.577 +VHR C7 C7 C C -2 -29.021 3.603 43.832 +VHR S1 S1 S S1 -1 -27.791 4.273 41.193 +VHR S2 S2 S S1 -1 -30.550 4.902 40.229 +VHR O3 O3 O O 0 -30.468 8.719 40.578 +VHR N4 N4 N NSP 0 -26.475 7.848 41.781 +VHR O5 O5 O O 0 -29.238 6.497 43.620 +VHR N6 N6 N NSP 0 -32.667 4.254 43.429 +VHR O7 O7 O O 0 -28.465 3.296 44.873 +VHR C6 C6 C C -1 -31.510 4.174 42.963 +VHR N1 N1 N N31 0 -28.937 3.080 39.058 +VHR C C C C -1 -30.129 2.191 41.886 +VHR N N N NSP 0 -30.314 0.983 41.623 +VHR H1 H1 H H 0 -27.236 4.159 38.947 +VHR H2 H2 H H 0 -27.035 2.744 39.629 +VHR H3 H3 H H 0 -30.745 3.590 38.333 +VHR H4 H4 H H 0 -29.649 4.709 38.105 +VHR H11 H11 H H 0 -28.825 2.488 38.351 loop_ _chem_comp_acedrg.comp_id @@ -83,27 +82,27 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VHR S2 FE1 SING n 2.33 0.02 2.33 0.02 -VHR S2 FE2 SING n 2.34 0.01 2.34 0.01 -VHR C3 FE1 SING n 1.81 0.03 1.81 0.03 -VHR FE1 S1 SING n 2.33 0.02 2.33 0.02 -VHR FE1 C4 SING n 1.81 0.02 1.81 0.02 -VHR FE1 C5 SING n 1.81 0.03 1.81 0.03 -VHR S1 FE2 SING n 2.34 0.01 2.34 0.01 -VHR C FE2 SING n 1.93 0.02 1.93 0.02 -VHR FE2 C5 SING n 1.93 0.02 1.93 0.02 -VHR FE2 C6 SING n 1.8 0.03 1.8 0.03 -VHR FE2 C7 SING n 1.8 0.03 1.8 0.03 +VHR S2 FE1 SINGLE n 2.23 0.02 2.23 0.02 +VHR S2 FE2 SINGLE n 2.34 0.01 2.34 0.01 +VHR C3 FE1 SINGLE n 1.77 0.03 1.77 0.03 +VHR FE1 S1 SINGLE n 2.23 0.02 2.23 0.02 +VHR FE1 C4 SINGLE n 1.77 0.03 1.77 0.03 +VHR FE1 C5 SINGLE n 1.77 0.03 1.77 0.03 +VHR S1 FE2 SINGLE n 2.34 0.01 2.34 0.01 +VHR C FE2 SINGLE n 1.93 0.02 1.93 0.02 +VHR FE2 C5 SINGLE n 1.93 0.02 1.93 0.02 +VHR FE2 C6 SINGLE n 1.8 0.03 1.8 0.03 +VHR FE2 C7 SINGLE n 1.8 0.03 1.8 0.03 VHR C2 N1 SINGLE n 1.464 0.0154 1.464 0.0154 VHR C2 S2 SINGLE n 1.804 0.0166 1.804 0.0166 VHR C1 N1 SINGLE n 1.464 0.0154 1.464 0.0154 VHR C1 S1 SINGLE n 1.804 0.0166 1.804 0.0166 -VHR C3 O3 DOUBLE n 1.414 0.0200 1.414 0.0200 +VHR C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 VHR C N TRIPLE n 1.250 0.0200 1.250 0.0200 VHR C4 N4 TRIPLE n 1.250 0.0200 1.250 0.0200 -VHR C5 O5 DOUBLE n 1.414 0.0200 1.414 0.0200 +VHR C5 O5 DOUBLE n 1.220 0.0200 1.220 0.0200 VHR N6 C6 TRIPLE n 1.250 0.0200 1.250 0.0200 -VHR C7 O7 DOUBLE n 1.414 0.0200 1.414 0.0200 +VHR C7 O7 DOUBLE n 1.220 0.0200 1.220 0.0200 VHR C1 H1 SINGLE n 1.092 0.0100 0.971 0.0160 VHR C1 H2 SINGLE n 1.092 0.0100 0.971 0.0160 VHR C2 H3 SINGLE n 1.092 0.0100 0.971 0.0160 @@ -118,14 +117,17 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd VHR FE1 S2 C2 109.47 5.0 +VHR FE1 S2 FE2 109.47 5.0 VHR FE1 C3 O3 180.00 5.0 VHR FE1 S1 C1 109.47 5.0 +VHR FE1 S1 FE2 109.47 5.0 VHR FE1 C4 N4 180.00 5.0 -VHR FE1 C5 O5 180.00 5.0 +VHR FE1 C5 FE2 120.00 5.0 +VHR FE1 C5 O5 120.00 5.0 VHR FE2 S2 C2 109.47 5.0 VHR FE2 S1 C1 109.47 5.0 VHR FE2 C N 180.00 5.0 -VHR FE2 C5 O5 180.00 5.0 +VHR FE2 C5 O5 120.00 5.0 VHR FE2 C6 N6 180.00 5.0 VHR FE2 C7 O7 180.00 5.0 VHR N1 C1 S1 109.827 1.58 @@ -143,31 +145,31 @@ VHR H3 C2 H4 109.363 2.15 VHR C2 N1 C1 116.965 3.00 VHR C2 N1 H11 110.745 3.00 VHR C1 N1 H11 110.745 3.00 -VHR C3 FE1 C4 92.711 2.214 -VHR C3 FE1 C5 92.711 2.214 -VHR C3 FE1 S2 91.957 4.378 -VHR C3 FE1 S1 170.939 5.127 -VHR C4 FE1 C5 92.711 2.214 -VHR C4 FE1 S2 170.939 5.127 -VHR C4 FE1 S1 91.957 4.378 -VHR C5 FE1 S2 91.957 4.378 -VHR C5 FE1 S1 91.957 4.378 -VHR S2 FE1 S1 83.095 7.866 -VHR C FE2 C5 176.332 2.982 -VHR C FE2 S2 91.318 3.029 -VHR C FE2 C6 88.868 2.09 -VHR C FE2 S1 91.318 3.029 -VHR C FE2 C7 88.868 2.09 -VHR C5 FE2 S2 91.318 3.029 -VHR C5 FE2 C6 88.868 2.09 -VHR C5 FE2 S1 91.318 3.029 -VHR C5 FE2 C7 88.868 2.09 -VHR S2 FE2 C6 90.271 2.866 -VHR S2 FE2 S1 82.249 4.703 -VHR S2 FE2 C7 171.974 2.557 -VHR C6 FE2 S1 171.974 2.557 -VHR C6 FE2 C7 97.191 1.309 -VHR S1 FE2 C7 90.271 2.866 +VHR S2 FE1 C3 90.0 5.0 +VHR S2 FE1 S1 90.0 5.0 +VHR S2 FE1 C4 180.0 5.0 +VHR S2 FE1 C5 90.0 5.0 +VHR C3 FE1 S1 180.0 5.0 +VHR C3 FE1 C4 90.0 5.0 +VHR C3 FE1 C5 90.0 5.0 +VHR S1 FE1 C4 90.0 5.0 +VHR S1 FE1 C5 90.0 5.0 +VHR C4 FE1 C5 90.0 5.0 +VHR S2 FE2 S1 82.25 4.7 +VHR S2 FE2 C 91.32 3.03 +VHR S2 FE2 C5 91.32 3.03 +VHR S2 FE2 C6 90.27 2.87 +VHR S2 FE2 C7 171.97 2.56 +VHR S1 FE2 C 91.32 3.03 +VHR S1 FE2 C5 91.32 3.03 +VHR S1 FE2 C6 171.97 2.56 +VHR S1 FE2 C7 90.27 2.87 +VHR C FE2 C5 176.33 2.98 +VHR C FE2 C6 88.87 2.09 +VHR C FE2 C7 88.87 2.09 +VHR C5 FE2 C6 88.87 2.09 +VHR C5 FE2 C7 88.87 2.09 +VHR C6 FE2 C7 97.19 1.31 loop_ _chem_comp_tor.comp_id @@ -179,7 +181,7 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VHR sp3_sp3_7 S1 C1 N1 C2 180.000 10.0 3 +VHR sp3_sp3_1 S1 C1 N1 C2 180.000 10.0 3 VHR sp3_sp3_2 S2 C2 N1 C1 -60.000 10.0 3 loop_ @@ -197,14 +199,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VHR acedrg 289 "dictionary generator" -VHR acedrg_database 12 "data source" -VHR rdkit 2019.09.1 "Chemoinformatics tool" -VHR servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VHR servalcat 0.4.62 'optimization tool' +VHR acedrg 311 'dictionary generator' +VHR 'acedrg_database' 12 'data source' +VHR rdkit 2019.09.1 'Chemoinformatics tool' +VHR servalcat 0.4.93 'optimization tool' +VHR metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VJL.cif b/v/VJL.cif index f4cdc2d724..223f339e4c 100644 --- a/v/VJL.cif +++ b/v/VJL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VJL VJL "Co-linked Tetra-amido macrocyclic ligand" NON-POLYMER 80 43 . data_comp_VJL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,87 +20,87 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VJL CO1 CO1 CO CO 4.00 6.628 -2.692 -8.493 -VJL C13 C13 C CR16 0 9.130 -5.657 -5.144 -VJL C15 C15 C CR6 0 8.370 -4.188 -6.904 -VJL C20 C20 C CH3 0 3.946 -1.580 -7.939 -VJL C21 C21 C CH3 0 4.624 0.403 -6.545 -VJL C24 C24 C CH3 0 9.317 0.912 -9.396 -VJL C11 C11 C C 0 8.563 -5.219 -2.723 -VJL C12 C12 C CR6 0 8.499 -4.877 -4.185 -VJL C14 C14 C CR16 0 9.064 -5.325 -6.481 -VJL C18 C18 C C 0 5.706 -1.857 -6.176 -VJL C23 C23 C CT 0 7.828 0.518 -9.502 -VJL C25 C25 C CH3 0 7.001 1.743 -9.950 -VJL O3 O3 O O 0 5.071 -2.254 -5.237 -VJL O6 O6 O O 0 10.136 -4.515 -9.281 -VJL N7 N7 N N -1 8.273 -3.805 -8.262 -VJL N4 N4 N N -1 7.004 -2.246 -6.367 -VJL N6 N6 N N -1 7.918 -1.880 -10.015 -VJL N5 N5 N N -1 6.109 -0.653 -8.263 -VJL O4 O4 O O 0 7.786 0.331 -7.103 -VJL O5 O5 O O 0 7.515 -0.459 -11.687 -VJL C16 C16 C CR6 0 7.714 -3.393 -5.949 -VJL C27 C27 C CT 0 8.874 -2.891 -10.509 -VJL C30 C30 C C 0 9.169 -3.803 -9.303 -VJL C19 C19 C CT 0 5.103 -0.893 -7.211 -VJL C17 C17 C CR16 0 7.801 -3.746 -4.587 -VJL C22 C22 C C 0 7.241 0.069 -8.152 -VJL C29 C29 C CH3 0 8.126 -3.747 -11.534 -VJL C26 C26 C C 0 7.745 -0.641 -10.514 -VJL C28 C28 C CH3 0 10.178 -2.326 -11.090 -VJL N3 N3 N NH1 0 9.756 -5.063 -2.123 -VJL C10 C10 C CH2 0 9.991 -5.098 -0.681 -VJL C9 C9 C CH2 0 10.205 -3.700 -0.091 -VJL C8 C8 C CH2 0 11.560 -3.060 -0.387 -VJL C6 C6 C CH2 0 11.769 -1.662 0.209 -VJL C5 C5 C CH1 0 13.039 -0.916 -0.216 -VJL C2 C2 C CH1 0 13.163 0.606 0.147 -VJL N1 N1 N NH1 0 12.856 0.968 1.515 -VJL C1 C1 C CR5 0 13.858 1.615 2.140 -VJL O1 O1 O O 0 13.826 2.069 3.293 -VJL N2 N2 N NH1 0 14.897 1.688 1.289 -VJL C3 C3 C CH1 0 14.658 1.008 0.034 -VJL C4 C4 C CH2 0 15.509 -0.250 -0.143 -VJL S1 S1 S S2 0 14.553 -1.612 0.514 -VJL O2 O2 O O 0 7.545 -5.583 -2.128 -VJL H1 H1 H H 0 9.611 -6.423 -4.882 -VJL H2 H2 H H 0 4.248 -2.429 -8.308 -VJL H3 H3 H H 0 3.629 -1.012 -8.665 -VJL H4 H4 H H 0 3.214 -1.749 -7.318 -VJL H5 H5 H H 0 3.902 0.211 -5.918 -VJL H6 H6 H H 0 4.308 1.030 -7.221 -VJL H7 H7 H H 0 5.366 0.804 -6.059 -VJL H8 H8 H H 0 9.652 1.176 -10.272 -VJL H9 H9 H H 0 9.830 0.149 -9.074 -VJL H10 H10 H H 0 9.422 1.653 -8.772 -VJL H11 H11 H H 0 9.503 -5.868 -7.124 -VJL H12 H12 H H 0 7.063 2.447 -9.279 -VJL H13 H13 H H 0 6.068 1.483 -10.055 -VJL H14 H14 H H 0 7.337 2.078 -10.802 -VJL H15 H15 H H 0 7.364 -3.208 -3.952 -VJL H16 H16 H H 0 7.904 -3.212 -12.318 -VJL H17 H17 H H 0 7.303 -4.076 -11.129 -VJL H18 H18 H H 0 8.676 -4.505 -11.804 -VJL H19 H19 H H 0 10.773 -3.049 -11.360 -VJL H20 H20 H H 0 10.614 -1.793 -10.402 -VJL H21 H21 H H 0 9.992 -1.762 -11.862 -VJL H22 H22 H H 0 10.452 -4.885 -2.612 -VJL H23 H23 H H 0 10.778 -5.653 -0.501 -VJL H24 H24 H H 0 9.228 -5.516 -0.233 -VJL H25 H25 H H 0 10.091 -3.752 0.883 -VJL H26 H26 H H 0 9.500 -3.107 -0.433 -VJL H27 H27 H H 0 11.672 -3.008 -1.363 -VJL H28 H28 H H 0 12.266 -3.653 -0.048 -VJL H29 H29 H H 0 11.777 -1.745 1.186 -VJL H30 H30 H H 0 10.995 -1.107 -0.028 -VJL H31 H31 H H 0 13.116 -0.995 -1.210 -VJL H32 H32 H H 0 12.616 1.149 -0.470 -VJL H33 H33 H H 0 12.103 0.815 1.909 -VJL H34 H34 H H 0 15.632 2.091 1.493 -VJL H35 H35 H H 0 14.796 1.629 -0.720 -VJL H36 H36 H H 0 15.710 -0.398 -1.101 -VJL H37 H37 H H 0 16.365 -0.159 0.347 +VJL CO1 CO1 CO CO 4.00 6.892 -2.344 -8.705 +VJL C13 C13 C CR16 0 10.106 -4.670 -5.646 +VJL C15 C15 C CR6 0 8.690 -3.786 -7.382 +VJL C20 C20 C CH3 0 3.889 -2.414 -8.342 +VJL C21 C21 C CH3 0 3.762 -0.284 -7.012 +VJL C24 C24 C CH3 0 8.924 0.472 -9.135 +VJL C11 C11 C C 0 9.452 -4.412 -3.170 +VJL C12 C12 C CR6 0 9.225 -4.235 -4.656 +VJL C14 C14 C CR16 0 9.835 -4.476 -6.985 +VJL C18 C18 C C 0 5.502 -2.106 -6.467 +VJL C23 C23 C CT 0 7.448 0.427 -9.593 +VJL C25 C25 C CH3 0 7.030 1.818 -10.122 +VJL O3 O3 O O 0 5.141 -2.218 -5.329 +VJL O6 O6 O O 0 9.419 -4.765 -10.178 +VJL N7 N7 N N -1 8.288 -3.511 -8.707 +VJL N4 N4 N N -1 6.666 -2.651 -6.920 +VJL N6 N6 N N -1 7.565 -1.884 -10.297 +VJL N5 N5 N N -1 5.741 -0.937 -8.486 +VJL O4 O4 O O 0 6.636 0.806 -7.370 +VJL O5 O5 O O 0 7.124 -0.328 -11.870 +VJL C16 C16 C CR6 0 7.790 -3.333 -6.407 +VJL C27 C27 C CT 0 7.978 -3.055 -11.094 +VJL C30 C30 C C 0 8.656 -3.863 -9.972 +VJL C19 C19 C CT 0 4.691 -1.381 -7.551 +VJL C17 C17 C CR16 0 8.080 -3.545 -5.050 +VJL C22 C22 C C 0 6.546 0.134 -8.376 +VJL C29 C29 C CH3 0 6.713 -3.791 -11.538 +VJL C26 C26 C C 0 7.332 -0.627 -10.717 +VJL C28 C28 C CH3 0 8.945 -2.821 -12.259 +VJL N3 N3 N NH1 0 10.708 -4.609 -2.729 +VJL C10 C10 C CH2 0 11.052 -4.957 -1.351 +VJL C9 C9 C CH2 0 11.094 -3.747 -0.407 +VJL C8 C8 C CH2 0 12.222 -2.749 -0.663 +VJL C6 C6 C CH2 0 12.338 -1.606 0.353 +VJL C5 C5 C CH1 0 13.605 -0.748 0.267 +VJL C2 C2 C CH1 0 13.660 0.622 1.030 +VJL N1 N1 N NH1 0 13.200 0.611 2.403 +VJL C1 C1 C CR5 0 14.125 1.033 3.285 +VJL O1 O1 O O 0 13.967 1.148 4.510 +VJL N2 N2 N NH1 0 15.251 1.313 2.604 +VJL C3 C3 C CH1 0 15.151 1.023 1.190 +VJL C4 C4 C CH2 0 16.041 -0.142 0.754 +VJL S1 S1 S S2 0 15.056 -1.621 0.933 +VJL O2 O2 O O 0 8.497 -4.338 -2.386 +VJL H1 H1 H H 0 10.884 -5.141 -5.404 +VJL H2 H2 H H 0 4.487 -3.124 -8.638 +VJL H3 H3 H H 0 3.483 -1.993 -9.122 +VJL H4 H4 H H 0 3.190 -2.800 -7.783 +VJL H5 H5 H H 0 3.034 -0.680 -6.498 +VJL H6 H6 H H 0 3.393 0.231 -7.753 +VJL H7 H7 H H 0 4.270 0.309 -6.432 +VJL H8 H8 H H 0 9.502 0.639 -9.901 +VJL H9 H9 H H 0 9.166 -0.379 -8.728 +VJL H10 H10 H H 0 9.047 1.182 -8.478 +VJL H11 H11 H H 0 10.443 -4.789 -7.645 +VJL H12 H12 H H 0 7.091 2.478 -9.407 +VJL H13 H13 H H 0 6.112 1.778 -10.445 +VJL H14 H14 H H 0 7.616 2.084 -10.855 +VJL H15 H15 H H 0 7.472 -3.225 -4.411 +VJL H16 H16 H H 0 6.237 -3.266 -12.208 +VJL H17 H17 H H 0 6.136 -3.919 -10.763 +VJL H18 H18 H H 0 6.945 -4.660 -11.912 +VJL H19 H19 H H 0 9.245 -3.675 -12.621 +VJL H20 H20 H H 0 9.715 -2.325 -11.928 +VJL H21 H21 H H 0 8.512 -2.307 -12.965 +VJL H22 H22 H H 0 11.390 -4.496 -3.250 +VJL H23 H23 H H 0 11.926 -5.399 -1.345 +VJL H24 H24 H H 0 10.396 -5.599 -1.011 +VJL H25 H25 H H 0 11.172 -4.076 0.515 +VJL H26 H26 H H 0 10.238 -3.270 -0.472 +VJL H27 H27 H H 0 12.093 -2.361 -1.556 +VJL H28 H28 H H 0 13.072 -3.243 -0.686 +VJL H29 H29 H H 0 12.290 -1.986 1.256 +VJL H30 H30 H H 0 11.560 -1.019 0.244 +VJL H31 H31 H H 0 13.779 -0.560 -0.701 +VJL H32 H32 H H 0 13.173 1.314 0.523 +VJL H33 H33 H H 0 12.410 0.374 2.656 +VJL H34 H34 H H 0 15.954 1.633 2.988 +VJL H35 H35 H H 0 15.354 1.831 0.662 +VJL H36 H36 H H 0 16.325 -0.026 -0.187 +VJL H37 H37 H H 0 16.849 -0.192 1.324 loop_ _chem_comp_acedrg.comp_id @@ -198,10 +197,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VJL N6 CO1 SING n 2.05 0.11 2.05 0.11 -VJL CO1 N7 SING n 2.05 0.11 2.05 0.11 -VJL CO1 N5 SING n 2.05 0.11 2.05 0.11 -VJL CO1 N4 SING n 2.05 0.11 2.05 0.11 +VJL N6 CO1 SINGLE n 1.87 0.05 1.87 0.05 +VJL CO1 N7 SINGLE n 1.87 0.05 1.87 0.05 +VJL CO1 N5 SINGLE n 1.87 0.05 1.87 0.05 +VJL CO1 N4 SINGLE n 1.87 0.05 1.87 0.05 VJL C27 C28 SINGLE n 1.524 0.0110 1.524 0.0110 VJL C27 C29 SINGLE n 1.524 0.0110 1.524 0.0110 VJL O5 C26 DOUBLE n 1.203 0.0145 1.203 0.0145 @@ -293,164 +292,172 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VJL C14 C13 C12 120.899 1.50 -VJL C14 C13 H1 119.336 1.50 -VJL C12 C13 H1 119.765 1.50 -VJL N7 C15 C14 120.601 3.00 -VJL N7 C15 C16 120.093 3.00 -VJL C14 C15 C16 119.306 1.97 -VJL C19 C20 H2 109.155 3.00 -VJL C19 C20 H3 109.155 3.00 -VJL C19 C20 H4 109.155 3.00 -VJL H2 C20 H3 109.381 1.55 -VJL H2 C20 H4 109.381 1.55 -VJL H3 C20 H4 109.381 1.55 -VJL C19 C21 H5 109.155 3.00 -VJL C19 C21 H6 109.155 3.00 -VJL C19 C21 H7 109.155 3.00 -VJL H5 C21 H6 109.381 1.55 -VJL H5 C21 H7 109.381 1.55 -VJL H6 C21 H7 109.381 1.55 -VJL C23 C24 H8 109.475 1.50 -VJL C23 C24 H9 109.475 1.50 -VJL C23 C24 H10 109.475 1.50 -VJL H8 C24 H9 109.371 1.86 -VJL H8 C24 H10 109.371 1.86 -VJL H9 C24 H10 109.371 1.86 -VJL C12 C11 O2 120.935 1.50 -VJL C12 C11 N3 116.944 1.50 -VJL O2 C11 N3 122.121 1.50 -VJL C13 C12 C17 119.583 1.50 -VJL C13 C12 C11 120.487 3.00 -VJL C17 C12 C11 119.930 3.00 -VJL C15 C14 C13 120.482 1.50 -VJL C15 C14 H11 119.358 1.50 -VJL C13 C14 H11 120.160 1.50 -VJL C19 C18 N4 118.460 3.00 -VJL C19 C18 O3 120.692 1.81 -VJL N4 C18 O3 120.848 1.50 -VJL C26 C23 C25 108.972 3.00 -VJL C26 C23 C22 107.129 3.00 -VJL C26 C23 C24 108.972 3.00 -VJL C25 C23 C22 108.972 3.00 -VJL C25 C23 C24 108.910 1.50 -VJL C22 C23 C24 108.972 3.00 -VJL C23 C25 H12 109.475 1.50 -VJL C23 C25 H13 109.475 1.50 -VJL C23 C25 H14 109.475 1.50 -VJL H12 C25 H13 109.371 1.86 -VJL H12 C25 H14 109.371 1.86 -VJL H13 C25 H14 109.371 1.86 -VJL C30 N7 C15 126.690 3.00 -VJL C16 N4 C18 126.690 3.00 -VJL C27 N6 C26 122.265 1.50 -VJL C22 N5 C19 122.265 1.50 -VJL C15 C16 N4 120.339 3.00 -VJL C15 C16 C17 118.814 1.50 -VJL N4 C16 C17 120.847 3.00 -VJL C28 C27 C29 111.149 1.50 -VJL C28 C27 N6 109.463 3.00 -VJL C28 C27 C30 111.339 3.00 -VJL C29 C27 N6 109.463 3.00 -VJL C29 C27 C30 111.339 3.00 -VJL N6 C27 C30 110.245 3.00 -VJL C27 C30 O6 120.692 1.81 -VJL C27 C30 N7 118.460 3.00 -VJL O6 C30 N7 120.848 1.50 -VJL N5 C19 C20 109.463 3.00 -VJL N5 C19 C21 109.463 3.00 -VJL N5 C19 C18 110.245 3.00 -VJL C20 C19 C21 111.149 1.50 -VJL C20 C19 C18 111.339 3.00 -VJL C21 C19 C18 111.339 3.00 -VJL C16 C17 C12 120.916 1.50 -VJL C16 C17 H15 118.721 1.50 -VJL C12 C17 H15 120.363 1.50 -VJL C23 C22 N5 115.006 3.00 -VJL C23 C22 O4 122.230 3.00 -VJL N5 C22 O4 122.764 3.00 -VJL C27 C29 H16 109.155 3.00 -VJL C27 C29 H17 109.155 3.00 -VJL C27 C29 H18 109.155 3.00 -VJL H16 C29 H17 109.381 1.55 -VJL H16 C29 H18 109.381 1.55 -VJL H17 C29 H18 109.381 1.55 -VJL O5 C26 N6 122.764 3.00 -VJL O5 C26 C23 122.230 3.00 -VJL N6 C26 C23 115.006 3.00 -VJL C27 C28 H19 109.155 3.00 -VJL C27 C28 H20 109.155 3.00 -VJL C27 C28 H21 109.155 3.00 -VJL H19 C28 H20 109.381 1.55 -VJL H19 C28 H21 109.381 1.55 -VJL H20 C28 H21 109.381 1.55 -VJL C11 N3 C10 122.183 1.75 -VJL C11 N3 H22 119.612 3.00 -VJL C10 N3 H22 118.205 3.00 -VJL N3 C10 C9 112.335 1.50 -VJL N3 C10 H23 109.047 1.50 -VJL N3 C10 H24 109.047 1.50 -VJL C9 C10 H23 109.172 2.35 -VJL C9 C10 H24 109.172 2.35 -VJL H23 C10 H24 107.932 1.94 -VJL C10 C9 C8 113.101 3.00 -VJL C10 C9 H25 108.991 1.50 -VJL C10 C9 H26 108.991 1.50 -VJL C8 C9 H25 108.791 1.50 -VJL C8 C9 H26 108.791 1.50 -VJL H25 C9 H26 107.958 2.23 -VJL C9 C8 C6 114.153 3.00 -VJL C9 C8 H27 108.791 1.50 -VJL C9 C8 H28 108.791 1.50 -VJL C6 C8 H27 109.093 1.50 -VJL C6 C8 H28 109.093 1.50 -VJL H27 C8 H28 107.572 1.94 -VJL C8 C6 C5 114.367 3.00 -VJL C8 C6 H29 108.645 1.50 -VJL C8 C6 H30 108.645 1.50 -VJL C5 C6 H29 108.636 1.50 -VJL C5 C6 H30 108.636 1.50 -VJL H29 C6 H30 107.591 1.50 -VJL C6 C5 S1 112.468 3.00 -VJL C6 C5 C2 115.638 3.00 -VJL C6 C5 H31 107.958 1.50 -VJL S1 C5 C2 104.439 3.00 -VJL S1 C5 H31 107.905 1.50 -VJL C2 C5 H31 108.008 1.50 -VJL C5 C2 C3 108.461 1.50 -VJL C5 C2 N1 114.000 3.00 -VJL C5 C2 H32 110.742 1.50 -VJL C3 C2 N1 102.833 1.50 -VJL C3 C2 H32 110.728 1.50 -VJL N1 C2 H32 110.185 1.50 -VJL C2 N1 C1 113.758 1.58 -VJL C2 N1 H33 124.258 3.00 -VJL C1 N1 H33 121.984 3.00 -VJL N1 C1 N2 108.208 1.50 -VJL N1 C1 O1 125.896 1.55 -VJL N2 C1 O1 125.896 1.55 -VJL C3 N2 C1 113.758 1.58 -VJL C3 N2 H34 124.258 3.00 -VJL C1 N2 H34 121.984 3.00 -VJL C4 C3 C2 108.476 3.00 -VJL C4 C3 N2 114.000 3.00 -VJL C4 C3 H35 110.608 1.50 -VJL C2 C3 N2 102.833 1.50 -VJL C2 C3 H35 110.728 1.50 -VJL N2 C3 H35 110.185 1.50 -VJL S1 C4 C3 106.405 3.00 -VJL S1 C4 H36 110.460 1.50 -VJL S1 C4 H37 110.460 1.50 -VJL C3 C4 H36 110.391 1.50 -VJL C3 C4 H37 110.391 1.50 -VJL H36 C4 H37 108.555 1.50 -VJL C5 S1 C4 89.912 3.00 -VJL N7 CO1 N4 77.595 5.0 -VJL N7 CO1 N6 76.919 5.0 -VJL N7 CO1 N5 124.25 5.0 -VJL N4 CO1 N6 124.874 5.0 -VJL N4 CO1 N5 77.747 5.0 -VJL N6 CO1 N5 77.764 5.0 +VJL CO1 N6 C27 118.8675 5.0 +VJL CO1 N6 C26 118.8675 5.0 +VJL CO1 N7 C30 116.6550 5.0 +VJL CO1 N7 C15 116.6550 5.0 +VJL CO1 N5 C22 118.8675 5.0 +VJL CO1 N5 C19 118.8675 5.0 +VJL CO1 N4 C16 116.6550 5.0 +VJL CO1 N4 C18 116.6550 5.0 +VJL C14 C13 C12 120.899 1.50 +VJL C14 C13 H1 119.336 1.50 +VJL C12 C13 H1 119.765 1.50 +VJL N7 C15 C14 120.601 3.00 +VJL N7 C15 C16 120.093 3.00 +VJL C14 C15 C16 119.306 1.97 +VJL C19 C20 H2 109.155 3.00 +VJL C19 C20 H3 109.155 3.00 +VJL C19 C20 H4 109.155 3.00 +VJL H2 C20 H3 109.381 1.55 +VJL H2 C20 H4 109.381 1.55 +VJL H3 C20 H4 109.381 1.55 +VJL C19 C21 H5 109.155 3.00 +VJL C19 C21 H6 109.155 3.00 +VJL C19 C21 H7 109.155 3.00 +VJL H5 C21 H6 109.381 1.55 +VJL H5 C21 H7 109.381 1.55 +VJL H6 C21 H7 109.381 1.55 +VJL C23 C24 H8 109.475 1.50 +VJL C23 C24 H9 109.475 1.50 +VJL C23 C24 H10 109.475 1.50 +VJL H8 C24 H9 109.371 1.86 +VJL H8 C24 H10 109.371 1.86 +VJL H9 C24 H10 109.371 1.86 +VJL C12 C11 O2 120.935 1.50 +VJL C12 C11 N3 116.944 1.50 +VJL O2 C11 N3 122.121 1.50 +VJL C13 C12 C17 119.583 1.50 +VJL C13 C12 C11 120.487 3.00 +VJL C17 C12 C11 119.930 3.00 +VJL C15 C14 C13 120.482 1.50 +VJL C15 C14 H11 119.358 1.50 +VJL C13 C14 H11 120.160 1.50 +VJL C19 C18 N4 118.460 3.00 +VJL C19 C18 O3 120.692 1.81 +VJL N4 C18 O3 120.848 1.50 +VJL C26 C23 C25 108.972 3.00 +VJL C26 C23 C22 107.129 3.00 +VJL C26 C23 C24 108.972 3.00 +VJL C25 C23 C22 108.972 3.00 +VJL C25 C23 C24 108.910 1.50 +VJL C22 C23 C24 108.972 3.00 +VJL C23 C25 H12 109.475 1.50 +VJL C23 C25 H13 109.475 1.50 +VJL C23 C25 H14 109.475 1.50 +VJL H12 C25 H13 109.371 1.86 +VJL H12 C25 H14 109.371 1.86 +VJL H13 C25 H14 109.371 1.86 +VJL C30 N7 C15 126.690 3.00 +VJL C16 N4 C18 126.690 3.00 +VJL C27 N6 C26 122.265 1.50 +VJL C22 N5 C19 122.265 1.50 +VJL C15 C16 N4 120.339 3.00 +VJL C15 C16 C17 118.814 1.50 +VJL N4 C16 C17 120.847 3.00 +VJL C28 C27 C29 111.149 1.50 +VJL C28 C27 N6 109.463 3.00 +VJL C28 C27 C30 111.339 3.00 +VJL C29 C27 N6 109.463 3.00 +VJL C29 C27 C30 111.339 3.00 +VJL N6 C27 C30 110.245 3.00 +VJL C27 C30 O6 120.692 1.81 +VJL C27 C30 N7 118.460 3.00 +VJL O6 C30 N7 120.848 1.50 +VJL N5 C19 C20 109.463 3.00 +VJL N5 C19 C21 109.463 3.00 +VJL N5 C19 C18 110.245 3.00 +VJL C20 C19 C21 111.149 1.50 +VJL C20 C19 C18 111.339 3.00 +VJL C21 C19 C18 111.339 3.00 +VJL C16 C17 C12 120.916 1.50 +VJL C16 C17 H15 118.721 1.50 +VJL C12 C17 H15 120.363 1.50 +VJL C23 C22 N5 115.006 3.00 +VJL C23 C22 O4 122.230 3.00 +VJL N5 C22 O4 122.764 3.00 +VJL C27 C29 H16 109.155 3.00 +VJL C27 C29 H17 109.155 3.00 +VJL C27 C29 H18 109.155 3.00 +VJL H16 C29 H17 109.381 1.55 +VJL H16 C29 H18 109.381 1.55 +VJL H17 C29 H18 109.381 1.55 +VJL O5 C26 N6 122.764 3.00 +VJL O5 C26 C23 122.230 3.00 +VJL N6 C26 C23 115.006 3.00 +VJL C27 C28 H19 109.155 3.00 +VJL C27 C28 H20 109.155 3.00 +VJL C27 C28 H21 109.155 3.00 +VJL H19 C28 H20 109.381 1.55 +VJL H19 C28 H21 109.381 1.55 +VJL H20 C28 H21 109.381 1.55 +VJL C11 N3 C10 122.183 1.75 +VJL C11 N3 H22 119.612 3.00 +VJL C10 N3 H22 118.205 3.00 +VJL N3 C10 C9 112.335 1.50 +VJL N3 C10 H23 109.047 1.50 +VJL N3 C10 H24 109.047 1.50 +VJL C9 C10 H23 109.172 2.35 +VJL C9 C10 H24 109.172 2.35 +VJL H23 C10 H24 107.932 1.94 +VJL C10 C9 C8 113.101 3.00 +VJL C10 C9 H25 108.991 1.50 +VJL C10 C9 H26 108.991 1.50 +VJL C8 C9 H25 108.791 1.50 +VJL C8 C9 H26 108.791 1.50 +VJL H25 C9 H26 107.958 2.23 +VJL C9 C8 C6 114.153 3.00 +VJL C9 C8 H27 108.791 1.50 +VJL C9 C8 H28 108.791 1.50 +VJL C6 C8 H27 109.093 1.50 +VJL C6 C8 H28 109.093 1.50 +VJL H27 C8 H28 107.572 1.94 +VJL C8 C6 C5 114.367 3.00 +VJL C8 C6 H29 108.645 1.50 +VJL C8 C6 H30 108.645 1.50 +VJL C5 C6 H29 108.636 1.50 +VJL C5 C6 H30 108.636 1.50 +VJL H29 C6 H30 107.591 1.50 +VJL C6 C5 S1 112.468 3.00 +VJL C6 C5 C2 115.638 3.00 +VJL C6 C5 H31 107.958 1.50 +VJL S1 C5 C2 104.439 3.00 +VJL S1 C5 H31 107.905 1.50 +VJL C2 C5 H31 108.008 1.50 +VJL C5 C2 C3 108.461 1.50 +VJL C5 C2 N1 114.000 3.00 +VJL C5 C2 H32 110.742 1.50 +VJL C3 C2 N1 102.833 1.50 +VJL C3 C2 H32 110.728 1.50 +VJL N1 C2 H32 110.185 1.50 +VJL C2 N1 C1 113.758 1.58 +VJL C2 N1 H33 124.258 3.00 +VJL C1 N1 H33 121.984 3.00 +VJL N1 C1 N2 108.208 1.50 +VJL N1 C1 O1 125.896 1.55 +VJL N2 C1 O1 125.896 1.55 +VJL C3 N2 C1 113.758 1.58 +VJL C3 N2 H34 124.258 3.00 +VJL C1 N2 H34 121.984 3.00 +VJL C4 C3 C2 108.476 3.00 +VJL C4 C3 N2 114.000 3.00 +VJL C4 C3 H35 110.608 1.50 +VJL C2 C3 N2 102.833 1.50 +VJL C2 C3 H35 110.728 1.50 +VJL N2 C3 H35 110.185 1.50 +VJL S1 C4 C3 106.405 3.00 +VJL S1 C4 H36 110.460 1.50 +VJL S1 C4 H37 110.460 1.50 +VJL C3 C4 H36 110.391 1.50 +VJL C3 C4 H37 110.391 1.50 +VJL H36 C4 H37 108.555 1.50 +VJL C5 S1 C4 89.912 3.00 +VJL N4 CO1 N6 180.0 9.02 +VJL N4 CO1 N5 90.06 6.12 +VJL N4 CO1 N7 90.06 6.12 +VJL N6 CO1 N5 90.06 6.12 +VJL N6 CO1 N7 90.06 6.12 +VJL N5 CO1 N7 180.0 9.02 loop_ _chem_comp_tor.comp_id @@ -462,56 +469,46 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VJL const_41 C17 C12 C13 C14 0.000 0.0 1 -VJL const_44 C11 C12 C13 H1 0.000 0.0 1 -VJL const_sp2_sp2_1 C12 C13 C14 C15 0.000 0.0 1 -VJL const_sp2_sp2_4 H1 C13 C14 H11 0.000 0.0 1 -VJL sp2_sp2_31 C27 C30 N7 C15 180.000 5.0 2 -VJL sp2_sp2_37 C15 C16 N4 C18 180.000 5.0 2 -VJL sp2_sp3_7 C26 N6 C27 C28 0.000 20.0 6 -VJL sp2_sp2_29 O5 C26 N6 C27 180.000 5.0 2 -VJL sp2_sp3_28 C22 N5 C19 C20 0.000 20.0 6 -VJL sp2_sp2_35 C23 C22 N5 C19 180.000 5.0 2 -VJL const_13 C15 C16 C17 C12 0.000 0.0 1 -VJL const_16 N4 C16 C17 H15 0.000 0.0 1 -VJL sp2_sp2_33 C14 C15 N7 C30 180.000 5.0 2 -VJL const_sp2_sp2_9 C14 C15 C16 C17 0.000 0.0 1 -VJL const_12 N7 C15 C16 N4 0.000 0.0 1 -VJL const_sp2_sp2_5 C13 C14 C15 C16 0.000 0.0 1 -VJL const_sp2_sp2_8 H11 C14 C15 N7 0.000 0.0 1 -VJL sp2_sp3_11 O6 C30 C27 C28 120.000 20.0 6 -VJL sp3_sp3_40 C28 C27 C29 H16 -60.000 10.0 3 -VJL sp3_sp3_31 C29 C27 C28 H19 -60.000 10.0 3 -VJL sp2_sp3_38 C11 N3 C10 C9 120.000 20.0 6 -VJL sp3_sp3_79 N3 C10 C9 C8 180.000 10.0 3 -VJL sp3_sp3_64 N5 C19 C20 H2 60.000 10.0 3 -VJL sp3_sp3_88 C6 C8 C9 C10 180.000 10.0 3 -VJL sp3_sp3_97 C5 C6 C8 C9 180.000 10.0 3 -VJL sp3_sp3_106 S1 C5 C6 C8 180.000 10.0 3 -VJL sp3_sp3_116 C3 C2 C5 C6 -60.000 10.0 3 -VJL sp3_sp3_11 C6 C5 S1 C4 -60.000 10.0 3 -VJL sp2_sp3_44 C1 N1 C2 C5 120.000 20.0 6 -VJL sp3_sp3_1 C5 C2 C3 C4 60.000 10.0 3 -VJL sp2_sp2_25 N2 C1 N1 C2 0.000 5.0 1 -VJL sp2_sp2_28 O1 C1 N1 H33 0.000 5.0 1 -VJL sp2_sp2_21 N1 C1 N2 C3 0.000 5.0 1 -VJL sp2_sp2_24 O1 C1 N2 H34 0.000 5.0 1 -VJL sp2_sp3_2 C1 N2 C3 C4 120.000 20.0 6 -VJL sp3_sp3_16 C2 C3 C4 S1 60.000 10.0 3 -VJL sp3_sp3_70 N5 C19 C21 H5 180.000 10.0 3 -VJL sp3_sp3_13 C3 C4 S1 C5 -60.000 10.0 3 -VJL sp3_sp3_55 C26 C23 C24 H8 60.000 10.0 3 -VJL sp2_sp2_49 C12 C11 N3 C10 180.000 5.0 2 -VJL sp2_sp2_52 O2 C11 N3 H22 180.000 5.0 2 -VJL sp2_sp2_45 N3 C11 C12 C13 180.000 5.0 2 -VJL sp2_sp2_48 O2 C11 C12 C17 180.000 5.0 2 -VJL const_17 C13 C12 C17 C16 0.000 0.0 1 -VJL const_20 C11 C12 C17 H15 0.000 0.0 1 -VJL sp2_sp2_39 C19 C18 N4 C16 180.000 5.0 2 -VJL sp2_sp3_31 N4 C18 C19 N5 0.000 20.0 6 -VJL sp3_sp3_43 C26 C23 C25 H12 180.000 10.0 3 -VJL sp2_sp3_23 N5 C22 C23 C26 120.000 20.0 6 -VJL sp2_sp3_17 O5 C26 C23 C25 120.000 20.0 6 +VJL const_0 C11 C12 C13 C14 180.000 0.0 1 +VJL const_1 C12 C13 C14 C15 0.000 0.0 1 +VJL sp2_sp2_1 C27 C30 N7 C15 180.000 5.0 2 +VJL sp2_sp2_2 C15 C16 N4 C18 180.000 5.0 2 +VJL sp2_sp3_1 C26 N6 C27 C28 0.000 20.0 6 +VJL sp2_sp2_3 O5 C26 N6 C27 180.000 5.0 2 +VJL sp2_sp3_2 C22 N5 C19 C20 0.000 20.0 6 +VJL sp2_sp2_4 C23 C22 N5 C19 180.000 5.0 2 +VJL const_2 N4 C16 C17 C12 180.000 0.0 1 +VJL sp2_sp2_5 C14 C15 N7 C30 180.000 5.0 2 +VJL const_3 N7 C15 C16 N4 0.000 0.0 1 +VJL const_4 C13 C14 C15 N7 180.000 0.0 1 +VJL sp2_sp3_3 O6 C30 C27 C28 120.000 20.0 6 +VJL sp3_sp3_1 C28 C27 C29 H16 -60.000 10.0 3 +VJL sp3_sp3_2 C29 C27 C28 H19 -60.000 10.0 3 +VJL sp2_sp3_4 C11 N3 C10 C9 120.000 20.0 6 +VJL sp3_sp3_3 N3 C10 C9 C8 180.000 10.0 3 +VJL sp3_sp3_4 N5 C19 C20 H2 60.000 10.0 3 +VJL sp3_sp3_5 C6 C8 C9 C10 180.000 10.0 3 +VJL sp3_sp3_6 C5 C6 C8 C9 180.000 10.0 3 +VJL sp3_sp3_7 S1 C5 C6 C8 180.000 10.0 3 +VJL sp3_sp3_8 C3 C2 C5 C6 -60.000 10.0 3 +VJL sp3_sp3_9 C6 C5 S1 C4 -60.000 10.0 3 +VJL sp2_sp3_5 C1 N1 C2 C5 120.000 20.0 6 +VJL sp3_sp3_10 C5 C2 C3 C4 60.000 10.0 3 +VJL sp2_sp2_6 O1 C1 N1 C2 180.000 5.0 1 +VJL sp2_sp2_7 O1 C1 N2 C3 180.000 5.0 1 +VJL sp2_sp3_6 C1 N2 C3 C4 120.000 20.0 6 +VJL sp3_sp3_11 C2 C3 C4 S1 60.000 10.0 3 +VJL sp3_sp3_12 N5 C19 C21 H5 180.000 10.0 3 +VJL sp3_sp3_13 C3 C4 S1 C5 -60.000 10.0 3 +VJL sp3_sp3_14 C26 C23 C24 H8 60.000 10.0 3 +VJL sp2_sp2_8 O2 C11 N3 C10 0.000 5.0 2 +VJL sp2_sp2_9 O2 C11 C12 C13 0.000 5.0 2 +VJL const_5 C11 C12 C17 C16 180.000 0.0 1 +VJL sp2_sp2_10 C19 C18 N4 C16 180.000 5.0 2 +VJL sp2_sp3_7 N4 C18 C19 N5 0.000 20.0 6 +VJL sp3_sp3_15 C26 C23 C25 H12 180.000 10.0 3 +VJL sp2_sp3_8 N5 C22 C23 C26 120.000 20.0 6 +VJL sp2_sp3_9 O5 C26 C23 C25 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -521,18 +518,34 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -VJL chir_1 C5 S1 C2 C6 positive -VJL chir_2 C2 N1 C5 C3 positive -VJL chir_3 C3 N2 C4 C2 negative -VJL chir_4 C23 C22 C26 C25 both -VJL chir_5 C27 N6 C30 C28 both -VJL chir_6 C19 N5 C18 C20 both +VJL chir_1 C23 C22 C26 C25 both +VJL chir_2 C27 N6 C30 C28 both +VJL chir_3 C19 N5 C18 C20 both +VJL chir_4 C5 S1 C2 C6 positive +VJL chir_5 C2 N1 C5 C3 positive +VJL chir_6 C3 N2 C4 C2 negative loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +VJL plan-11 CO1 0.060 +VJL plan-11 N6 0.060 +VJL plan-11 C27 0.060 +VJL plan-11 C26 0.060 +VJL plan-12 CO1 0.060 +VJL plan-12 N7 0.060 +VJL plan-12 C30 0.060 +VJL plan-12 C15 0.060 +VJL plan-13 CO1 0.060 +VJL plan-13 N5 0.060 +VJL plan-13 C22 0.060 +VJL plan-13 C19 0.060 +VJL plan-14 CO1 0.060 +VJL plan-14 N4 0.060 +VJL plan-14 C16 0.060 +VJL plan-14 C18 0.060 VJL plan-1 C11 0.020 VJL plan-1 C12 0.020 VJL plan-1 C13 0.020 @@ -609,14 +622,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VJL acedrg 289 "dictionary generator" -VJL acedrg_database 12 "data source" -VJL rdkit 2019.09.1 "Chemoinformatics tool" -VJL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VJL servalcat 0.4.62 'optimization tool' +VJL acedrg 311 'dictionary generator' +VJL 'acedrg_database' 12 'data source' +VJL rdkit 2019.09.1 'Chemoinformatics tool' +VJL servalcat 0.4.93 'optimization tool' +VJL metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VKZ.cif b/v/VKZ.cif index 73ef296a4b..7569878b92 100644 --- a/v/VKZ.cif +++ b/v/VKZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VKZ VKZ . NON-POLYMER 63 33 . data_comp_VKZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,70 +20,70 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VKZ IR1 IR1 IR IR 3.00 -3.187 1.274 20.453 -VKZ O1 O1 O O 0 -0.579 11.570 19.600 -VKZ C13 C13 C CR5 -1 -5.117 2.138 20.914 -VKZ C14 C14 C CR5 0 -4.408 1.857 22.124 -VKZ C21 C21 C CH3 0 -3.990 2.873 23.155 -VKZ C15 C15 C CR5 0 -4.169 0.448 22.179 -VKZ C20 C20 C CH3 0 -3.447 -0.292 23.274 -VKZ C16 C16 C CR5 0 -4.734 -0.142 21.002 -VKZ C19 C19 C CH3 0 -4.746 -1.595 20.609 -VKZ C22 C22 C CH3 0 -5.613 3.462 20.398 -VKZ C17 C17 C CR5 0 -5.320 0.905 20.227 -VKZ C18 C18 C CH3 0 -6.039 0.766 18.911 -VKZ CL1 CL1 CL CL -1 -2.838 1.429 18.083 -VKZ N1 N1 N NRD6 0 -1.396 0.127 20.408 -VKZ C1 C1 C CR16 0 -1.182 -1.179 20.193 -VKZ C2 C2 C CR16 0 -0.182 -1.887 20.797 -VKZ C5 C5 C CR6 0 -0.569 0.772 21.240 -VKZ N4 N4 N NH2 0 1.703 -1.892 22.304 -VKZ C3 C3 C CR6 0 0.679 -1.229 21.673 -VKZ C4 C4 C CR16 0 0.470 0.130 21.892 -VKZ S1 S1 S S3 0 -1.166 10.790 18.561 -VKZ C10 C10 C CR6 0 -1.438 9.162 19.201 -VKZ O2 O2 O O 0 -0.465 10.645 17.328 -VKZ C11 C11 C CR16 0 -0.542 8.620 20.111 -VKZ C12 C12 C CR16 0 -0.759 7.348 20.605 -VKZ C9 C9 C CR16 0 -2.539 8.426 18.784 -VKZ C8 C8 C CR16 0 -2.738 7.156 19.291 -VKZ C23 C23 C CH2 0 -1.517 4.070 19.924 -VKZ C24 C24 C CH2 0 -2.086 5.201 20.760 -VKZ N3 N3 N N32 0 -2.582 11.459 18.222 -VKZ C7 C7 C CR6 0 -1.854 6.589 20.204 -VKZ N2 N2 N N -1 -1.695 2.790 20.598 -VKZ C6 C6 C C 0 -0.829 2.243 21.454 -VKZ O3 O3 O O 0 -0.289 2.853 22.383 -VKZ H1 H1 H H 0 -4.006 2.477 24.040 -VKZ H2 H2 H H 0 -4.600 3.627 23.146 -VKZ H3 H3 H H 0 -3.093 3.187 22.962 -VKZ H4 H4 H H 0 -3.831 -1.175 23.387 -VKZ H5 H5 H H 0 -3.529 0.187 24.113 -VKZ H6 H6 H H 0 -2.508 -0.379 23.045 -VKZ H7 H7 H H 0 -5.640 -1.853 20.334 -VKZ H8 H8 H H 0 -4.476 -2.151 21.355 -VKZ H9 H9 H H 0 -4.132 -1.735 19.869 -VKZ H10 H10 H H 0 -5.275 3.612 19.499 -VKZ H11 H11 H H 0 -5.310 4.184 20.970 -VKZ H12 H12 H H 0 -6.584 3.460 20.377 -VKZ H13 H13 H H 0 -5.842 -0.093 18.507 -VKZ H14 H14 H H 0 -5.754 1.465 18.301 -VKZ H15 H15 H H 0 -6.997 0.838 19.056 -VKZ H16 H16 H H 0 -1.761 -1.636 19.605 -VKZ H17 H17 H H 0 -0.073 -2.803 20.624 -VKZ H18 H18 H H 0 2.239 -1.461 22.856 -VKZ H19 H19 H H 0 1.830 -2.753 22.161 -VKZ H20 H20 H H 0 1.036 0.603 22.479 -VKZ H21 H21 H H 0 0.202 9.115 20.391 -VKZ H22 H22 H H 0 -0.148 6.986 21.227 -VKZ H23 H23 H H 0 -3.144 8.788 18.168 -VKZ H24 H24 H H 0 -3.490 6.660 19.007 -VKZ H25 H25 H H 0 -0.561 4.226 19.766 -VKZ H26 H26 H H 0 -1.968 4.047 19.054 -VKZ H27 H27 H H 0 -1.693 5.146 21.656 -VKZ H28 H28 H H 0 -3.047 5.056 20.860 -VKZ H29 H29 H H 0 -3.120 11.479 18.893 -VKZ H30 H30 H H 0 -2.516 12.186 17.766 +VKZ IR1 IR1 IR IR 3.00 -3.496 1.042 20.572 +VKZ O1 O1 O O 0 -0.920 11.379 20.294 +VKZ C13 C13 C CR5 -1 -5.532 1.736 20.853 +VKZ C14 C14 C CR5 0 -4.861 1.692 22.118 +VKZ C21 C21 C CH3 0 -4.583 2.823 23.072 +VKZ C15 C15 C CR5 0 -4.469 0.340 22.365 +VKZ C20 C20 C CH3 0 -3.737 -0.097 23.606 +VKZ C16 C16 C CR5 0 -4.906 -0.458 21.257 +VKZ C19 C19 C CH3 0 -4.751 -1.940 21.046 +VKZ C22 C22 C CH3 0 -6.158 2.922 20.169 +VKZ C17 C17 C CR5 0 -5.559 0.408 20.326 +VKZ C18 C18 C CH3 0 -6.185 -0.013 19.023 +VKZ CL1 CL1 CL CL -1 -2.978 0.561 18.267 +VKZ N1 N1 N NRD6 1 -1.519 0.258 20.931 +VKZ C1 C1 C CR16 0 -1.197 -1.012 21.223 +VKZ C2 C2 C CR16 0 0.076 -1.430 21.488 +VKZ C5 C5 C CR6 0 -0.525 1.154 20.893 +VKZ N4 N4 N NH2 0 2.416 -0.873 21.698 +VKZ C3 C3 C CR6 0 1.117 -0.507 21.445 +VKZ C4 C4 C CR16 0 0.796 0.812 21.135 +VKZ S1 S1 S S3 0 -0.530 10.474 19.264 +VKZ C10 C10 C CR6 0 -1.237 8.899 19.654 +VKZ O2 O2 O O 0 0.860 10.275 19.013 +VKZ C11 C11 C CR16 0 -0.468 7.933 20.288 +VKZ C12 C12 C CR16 0 -1.030 6.708 20.593 +VKZ C9 C9 C CR16 0 -2.563 8.636 19.340 +VKZ C8 C8 C CR16 0 -3.106 7.404 19.651 +VKZ C23 C23 C CH2 0 -2.687 3.970 19.611 +VKZ C24 C24 C CH2 0 -2.963 5.072 20.621 +VKZ N3 N3 N N32 0 -1.171 11.014 17.898 +VKZ C7 C7 C CR6 0 -2.355 6.417 20.281 +VKZ N2 N2 N N -1 -2.192 2.750 20.245 +VKZ C6 C6 C C 0 -0.901 2.570 20.541 +VKZ O3 O3 O O 0 -0.032 3.450 20.476 +VKZ H1 H1 H H 0 -4.944 2.610 23.948 +VKZ H2 H2 H H 0 -4.996 3.640 22.754 +VKZ H3 H3 H H 0 -3.625 2.960 23.145 +VKZ H4 H4 H H 0 -3.617 -1.059 23.605 +VKZ H5 H5 H H 0 -4.249 0.152 24.393 +VKZ H6 H6 H H 0 -2.866 0.331 23.639 +VKZ H7 H7 H H 0 -5.611 -2.333 20.826 +VKZ H8 H8 H H 0 -4.411 -2.361 21.850 +VKZ H9 H9 H H 0 -4.130 -2.100 20.317 +VKZ H10 H10 H H 0 -5.877 2.951 19.240 +VKZ H11 H11 H H 0 -5.885 3.744 20.604 +VKZ H12 H12 H H 0 -7.125 2.846 20.208 +VKZ H13 H13 H H 0 -5.708 -0.772 18.651 +VKZ H14 H14 H H 0 -6.147 0.714 18.382 +VKZ H15 H15 H H 0 -7.112 -0.260 19.173 +VKZ H16 H16 H H 0 -1.885 -1.650 21.261 +VKZ H17 H17 H H 0 0.251 -2.329 21.693 +VKZ H18 H18 H H 0 3.063 -0.274 21.665 +VKZ H19 H19 H H 0 2.611 -1.710 21.894 +VKZ H20 H20 H H 0 1.477 1.462 21.098 +VKZ H21 H21 H H 0 0.426 8.108 20.505 +VKZ H22 H22 H H 0 -0.502 6.053 21.020 +VKZ H23 H23 H H 0 -3.085 9.287 18.915 +VKZ H24 H24 H H 0 -4.007 7.230 19.432 +VKZ H25 H25 H H 0 -2.026 4.284 18.956 +VKZ H26 H26 H H 0 -3.508 3.766 19.121 +VKZ H27 H27 H H 0 -2.626 4.787 21.496 +VKZ H28 H28 H H 0 -3.934 5.173 20.707 +VKZ H29 H29 H H 0 -2.014 11.176 17.943 +VKZ H30 H30 H H 0 -0.690 11.609 17.506 loop_ _chem_comp_acedrg.comp_id @@ -164,14 +163,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VKZ C13 IR1 SING n 2.17 0.02 2.17 0.02 -VKZ C14 IR1 SING n 2.15 0.01 2.15 0.01 -VKZ C15 IR1 SING n 2.15 0.01 2.15 0.01 -VKZ C16 IR1 SING n 2.17 0.02 2.17 0.02 -VKZ C17 IR1 SING n 2.18 0.02 2.18 0.02 -VKZ IR1 N1 SING n 2.11 0.03 2.11 0.03 -VKZ IR1 N2 SING n 2.11 0.03 2.11 0.03 -VKZ IR1 CL1 SING n 2.4 0.02 2.4 0.02 +VKZ C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VKZ C14 IR1 SINGLE n 2.16 0.02 2.16 0.02 +VKZ C15 IR1 SINGLE n 2.16 0.02 2.16 0.02 +VKZ C16 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VKZ C17 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VKZ IR1 N1 SINGLE n 2.11 0.03 2.11 0.03 +VKZ IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 +VKZ IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 VKZ O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 VKZ C13 C14 SINGLE y 1.404 0.0200 1.404 0.0200 VKZ C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 @@ -243,141 +242,145 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VKZ C14 C13 C22 126.000 3.00 -VKZ C14 C13 C17 108.000 1.50 -VKZ C22 C13 C17 126.000 3.00 -VKZ C13 C14 C21 126.000 3.00 -VKZ C13 C14 C15 108.000 1.50 -VKZ C21 C14 C15 126.000 3.00 -VKZ C14 C21 H1 109.590 1.50 -VKZ C14 C21 H2 109.590 1.50 -VKZ C14 C21 H3 109.590 1.50 -VKZ H1 C21 H2 109.322 1.87 -VKZ H1 C21 H3 109.322 1.87 -VKZ H2 C21 H3 109.322 1.87 -VKZ C14 C15 C20 126.000 3.00 -VKZ C14 C15 C16 108.000 1.50 -VKZ C20 C15 C16 126.000 3.00 -VKZ C15 C20 H4 109.590 1.50 -VKZ C15 C20 H5 109.590 1.50 -VKZ C15 C20 H6 109.590 1.50 -VKZ H4 C20 H5 109.322 1.87 -VKZ H4 C20 H6 109.322 1.87 -VKZ H5 C20 H6 109.322 1.87 -VKZ C15 C16 C19 126.000 3.00 -VKZ C15 C16 C17 108.000 1.50 -VKZ C19 C16 C17 126.000 3.00 -VKZ C16 C19 H7 109.590 1.50 -VKZ C16 C19 H8 109.590 1.50 -VKZ C16 C19 H9 109.590 1.50 -VKZ H7 C19 H8 109.322 1.87 -VKZ H7 C19 H9 109.322 1.87 -VKZ H8 C19 H9 109.322 1.87 -VKZ C13 C22 H10 109.590 1.50 -VKZ C13 C22 H11 109.590 1.50 -VKZ C13 C22 H12 109.590 1.50 -VKZ H10 C22 H11 109.322 1.87 -VKZ H10 C22 H12 109.322 1.87 -VKZ H11 C22 H12 109.322 1.87 -VKZ C13 C17 C16 108.000 1.50 -VKZ C13 C17 C18 126.000 3.00 -VKZ C16 C17 C18 126.000 3.00 -VKZ C17 C18 H13 109.590 1.50 -VKZ C17 C18 H14 109.590 1.50 -VKZ C17 C18 H15 109.590 1.50 -VKZ H13 C18 H14 109.322 1.87 -VKZ H13 C18 H15 109.322 1.87 -VKZ H14 C18 H15 109.322 1.87 -VKZ C1 N1 C5 116.646 1.50 -VKZ N1 C1 C2 122.560 1.50 -VKZ N1 C1 H16 118.700 1.50 -VKZ C2 C1 H16 118.739 1.50 -VKZ C1 C2 C3 119.204 1.50 -VKZ C1 C2 H17 120.549 1.50 -VKZ C3 C2 H17 120.247 1.50 -VKZ N1 C5 C4 122.035 1.50 -VKZ N1 C5 C6 117.755 1.50 -VKZ C4 C5 C6 120.209 1.50 -VKZ C3 N4 H18 119.681 3.00 -VKZ C3 N4 H19 119.681 3.00 -VKZ H18 N4 H19 120.637 3.00 -VKZ C2 C3 N4 120.514 1.50 -VKZ C2 C3 C4 119.891 3.00 -VKZ N4 C3 C4 119.596 1.50 -VKZ C5 C4 C3 119.664 1.50 -VKZ C5 C4 H20 120.427 1.50 -VKZ C3 C4 H20 119.909 1.50 -VKZ O1 S1 C10 107.403 1.50 -VKZ O1 S1 O2 119.006 1.50 -VKZ O1 S1 N3 107.150 1.50 -VKZ C10 S1 O2 107.403 1.50 -VKZ C10 S1 N3 108.409 1.50 -VKZ O2 S1 N3 107.150 1.50 -VKZ S1 C10 C11 119.751 1.50 -VKZ S1 C10 C9 119.751 1.50 -VKZ C11 C10 C9 120.498 1.50 -VKZ C10 C11 C12 119.420 1.50 -VKZ C10 C11 H21 120.231 1.50 -VKZ C12 C11 H21 120.348 1.50 -VKZ C11 C12 C7 121.323 1.50 -VKZ C11 C12 H22 119.265 1.50 -VKZ C7 C12 H22 119.412 1.50 -VKZ C10 C9 C8 119.420 1.50 -VKZ C10 C9 H23 120.231 1.50 -VKZ C8 C9 H23 120.348 1.50 -VKZ C9 C8 C7 121.323 1.50 -VKZ C9 C8 H24 119.265 1.50 -VKZ C7 C8 H24 119.412 1.50 -VKZ C24 C23 N2 110.495 1.95 -VKZ C24 C23 H25 109.615 1.50 -VKZ C24 C23 H26 109.615 1.50 -VKZ N2 C23 H25 109.418 1.50 -VKZ N2 C23 H26 109.418 1.50 -VKZ H25 C23 H26 107.988 1.50 -VKZ C23 C24 C7 112.948 3.00 -VKZ C23 C24 H27 108.769 1.50 -VKZ C23 C24 H28 108.769 1.50 -VKZ C7 C24 H27 109.203 1.50 -VKZ C7 C24 H28 109.203 1.50 -VKZ H27 C24 H28 107.848 1.76 -VKZ S1 N3 H29 113.417 3.00 -VKZ S1 N3 H30 113.417 3.00 -VKZ H29 N3 H30 116.246 3.00 -VKZ C12 C7 C8 118.016 1.50 -VKZ C12 C7 C24 120.992 1.98 -VKZ C8 C7 C24 120.992 1.98 -VKZ C23 N2 C6 122.230 3.00 -VKZ C5 C6 N2 115.399 1.50 -VKZ C5 C6 O3 120.323 1.50 -VKZ N2 C6 O3 124.277 1.50 -VKZ CL1 IR1 N2 86.179 2.649 -VKZ CL1 IR1 C16 110.772 10.395 -VKZ CL1 IR1 C13 110.772 10.395 -VKZ CL1 IR1 C14 147.023 10.875 -VKZ CL1 IR1 C15 147.023 10.875 -VKZ CL1 IR1 C17 93.809 1.813 -VKZ CL1 IR1 N1 86.179 2.649 -VKZ N2 IR1 C16 159.49 7.103 -VKZ N2 IR1 C13 107.682 6.955 -VKZ N2 IR1 C14 100.701 4.553 -VKZ N2 IR1 C15 125.695 11.37 -VKZ N2 IR1 C17 140.907 11.749 -VKZ N2 IR1 N1 77.975 4.461 -VKZ C16 IR1 C13 64.893 0.625 -VKZ C16 IR1 C14 65.018 0.786 -VKZ C16 IR1 C15 38.868 0.648 -VKZ C16 IR1 C17 38.518 0.638 -VKZ C16 IR1 N1 107.682 6.955 -VKZ C13 IR1 C14 38.868 0.648 -VKZ C13 IR1 C15 65.018 0.786 -VKZ C13 IR1 C17 38.518 0.638 -VKZ C13 IR1 N1 159.49 7.103 -VKZ C14 IR1 C15 38.793 0.554 -VKZ C14 IR1 C17 64.672 0.677 -VKZ C14 IR1 N1 125.695 11.37 -VKZ C15 IR1 C17 64.672 0.677 -VKZ C15 IR1 N1 100.701 4.553 -VKZ C17 IR1 N1 140.907 11.749 +VKZ IR1 N1 C1 121.6770 5.0 +VKZ IR1 N1 C5 121.6770 5.0 +VKZ IR1 N2 C23 118.8850 5.0 +VKZ IR1 N2 C6 118.8850 5.0 +VKZ C14 C13 C22 126.000 3.00 +VKZ C14 C13 C17 108.000 1.50 +VKZ C22 C13 C17 126.000 3.00 +VKZ C13 C14 C21 126.000 3.00 +VKZ C13 C14 C15 108.000 1.50 +VKZ C21 C14 C15 126.000 3.00 +VKZ C14 C21 H1 109.590 1.50 +VKZ C14 C21 H2 109.590 1.50 +VKZ C14 C21 H3 109.590 1.50 +VKZ H1 C21 H2 109.322 1.87 +VKZ H1 C21 H3 109.322 1.87 +VKZ H2 C21 H3 109.322 1.87 +VKZ C14 C15 C20 126.000 3.00 +VKZ C14 C15 C16 108.000 1.50 +VKZ C20 C15 C16 126.000 3.00 +VKZ C15 C20 H4 109.590 1.50 +VKZ C15 C20 H5 109.590 1.50 +VKZ C15 C20 H6 109.590 1.50 +VKZ H4 C20 H5 109.322 1.87 +VKZ H4 C20 H6 109.322 1.87 +VKZ H5 C20 H6 109.322 1.87 +VKZ C15 C16 C19 126.000 3.00 +VKZ C15 C16 C17 108.000 1.50 +VKZ C19 C16 C17 126.000 3.00 +VKZ C16 C19 H7 109.590 1.50 +VKZ C16 C19 H8 109.590 1.50 +VKZ C16 C19 H9 109.590 1.50 +VKZ H7 C19 H8 109.322 1.87 +VKZ H7 C19 H9 109.322 1.87 +VKZ H8 C19 H9 109.322 1.87 +VKZ C13 C22 H10 109.590 1.50 +VKZ C13 C22 H11 109.590 1.50 +VKZ C13 C22 H12 109.590 1.50 +VKZ H10 C22 H11 109.322 1.87 +VKZ H10 C22 H12 109.322 1.87 +VKZ H11 C22 H12 109.322 1.87 +VKZ C13 C17 C16 108.000 1.50 +VKZ C13 C17 C18 126.000 3.00 +VKZ C16 C17 C18 126.000 3.00 +VKZ C17 C18 H13 109.590 1.50 +VKZ C17 C18 H14 109.590 1.50 +VKZ C17 C18 H15 109.590 1.50 +VKZ H13 C18 H14 109.322 1.87 +VKZ H13 C18 H15 109.322 1.87 +VKZ H14 C18 H15 109.322 1.87 +VKZ C1 N1 C5 116.646 1.50 +VKZ N1 C1 C2 122.560 1.50 +VKZ N1 C1 H16 118.700 1.50 +VKZ C2 C1 H16 118.739 1.50 +VKZ C1 C2 C3 119.204 1.50 +VKZ C1 C2 H17 120.549 1.50 +VKZ C3 C2 H17 120.247 1.50 +VKZ N1 C5 C4 122.035 1.50 +VKZ N1 C5 C6 117.755 1.50 +VKZ C4 C5 C6 120.209 1.50 +VKZ C3 N4 H18 119.681 3.00 +VKZ C3 N4 H19 119.681 3.00 +VKZ H18 N4 H19 120.637 3.00 +VKZ C2 C3 N4 120.514 1.50 +VKZ C2 C3 C4 119.891 3.00 +VKZ N4 C3 C4 119.596 1.50 +VKZ C5 C4 C3 119.664 1.50 +VKZ C5 C4 H20 120.427 1.50 +VKZ C3 C4 H20 119.909 1.50 +VKZ O1 S1 C10 107.403 1.50 +VKZ O1 S1 O2 119.006 1.50 +VKZ O1 S1 N3 107.150 1.50 +VKZ C10 S1 O2 107.403 1.50 +VKZ C10 S1 N3 108.409 1.50 +VKZ O2 S1 N3 107.150 1.50 +VKZ S1 C10 C11 119.751 1.50 +VKZ S1 C10 C9 119.751 1.50 +VKZ C11 C10 C9 120.498 1.50 +VKZ C10 C11 C12 119.420 1.50 +VKZ C10 C11 H21 120.231 1.50 +VKZ C12 C11 H21 120.348 1.50 +VKZ C11 C12 C7 121.323 1.50 +VKZ C11 C12 H22 119.265 1.50 +VKZ C7 C12 H22 119.412 1.50 +VKZ C10 C9 C8 119.420 1.50 +VKZ C10 C9 H23 120.231 1.50 +VKZ C8 C9 H23 120.348 1.50 +VKZ C9 C8 C7 121.323 1.50 +VKZ C9 C8 H24 119.265 1.50 +VKZ C7 C8 H24 119.412 1.50 +VKZ C24 C23 N2 110.495 1.95 +VKZ C24 C23 H25 109.615 1.50 +VKZ C24 C23 H26 109.615 1.50 +VKZ N2 C23 H25 109.418 1.50 +VKZ N2 C23 H26 109.418 1.50 +VKZ H25 C23 H26 107.988 1.50 +VKZ C23 C24 C7 112.948 3.00 +VKZ C23 C24 H27 108.769 1.50 +VKZ C23 C24 H28 108.769 1.50 +VKZ C7 C24 H27 109.203 1.50 +VKZ C7 C24 H28 109.203 1.50 +VKZ H27 C24 H28 107.848 1.76 +VKZ S1 N3 H29 113.417 3.00 +VKZ S1 N3 H30 113.417 3.00 +VKZ H29 N3 H30 116.246 3.00 +VKZ C12 C7 C8 118.016 1.50 +VKZ C12 C7 C24 120.992 1.98 +VKZ C8 C7 C24 120.992 1.98 +VKZ C23 N2 C6 122.230 3.00 +VKZ C5 C6 N2 115.399 1.50 +VKZ C5 C6 O3 120.323 1.50 +VKZ N2 C6 O3 124.277 1.50 +VKZ CL1 IR1 N2 86.27 2.64 +VKZ CL1 IR1 C16 111.17 12.52 +VKZ CL1 IR1 C13 111.17 12.52 +VKZ CL1 IR1 C14 145.97 12.67 +VKZ CL1 IR1 C15 145.97 12.67 +VKZ CL1 IR1 C17 94.52 2.28 +VKZ CL1 IR1 N1 86.27 2.64 +VKZ N2 IR1 C16 157.13 8.39 +VKZ N2 IR1 C13 108.37 9.0 +VKZ N2 IR1 C14 101.72 5.35 +VKZ N2 IR1 C15 126.13 14.11 +VKZ N2 IR1 C17 140.73 14.89 +VKZ N2 IR1 N1 78.26 4.59 +VKZ C16 IR1 C13 64.86 0.6 +VKZ C16 IR1 C14 64.97 0.79 +VKZ C16 IR1 C15 38.79 0.64 +VKZ C16 IR1 C17 38.6 0.64 +VKZ C16 IR1 N1 108.37 9.0 +VKZ C13 IR1 C14 38.79 0.64 +VKZ C13 IR1 C15 64.97 0.79 +VKZ C13 IR1 C17 38.6 0.64 +VKZ C13 IR1 N1 157.13 8.39 +VKZ C14 IR1 C15 38.82 0.56 +VKZ C14 IR1 C17 64.78 0.71 +VKZ C14 IR1 N1 126.13 14.11 +VKZ C15 IR1 C17 64.78 0.71 +VKZ C15 IR1 N1 101.72 5.35 +VKZ C17 IR1 N1 140.73 14.89 loop_ _chem_comp_tor.comp_id @@ -389,53 +392,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VKZ const_37 C2 C1 N1 C5 0.000 0.0 1 -VKZ const_59 C4 C5 N1 C1 0.000 0.0 1 -VKZ const_39 N1 C1 C2 C3 0.000 0.0 1 -VKZ const_42 H16 C1 C2 H17 0.000 0.0 1 -VKZ const_43 C1 C2 C3 C4 0.000 0.0 1 -VKZ const_46 H17 C2 C3 N4 0.000 0.0 1 -VKZ const_51 C3 C4 C5 N1 0.000 0.0 1 -VKZ const_54 H20 C4 C5 C6 0.000 0.0 1 -VKZ sp2_sp2_61 C4 C5 C6 N2 180.000 5.0 2 -VKZ sp2_sp2_64 N1 C5 C6 O3 180.000 5.0 2 -VKZ sp2_sp2_65 C2 C3 N4 H18 180.000 5.0 2 -VKZ sp2_sp2_68 C4 C3 N4 H19 180.000 5.0 2 -VKZ const_47 C2 C3 C4 C5 0.000 0.0 1 -VKZ const_50 N4 C3 C4 H20 0.000 0.0 1 -VKZ sp2_sp3_31 C11 C10 S1 O1 150.000 20.0 6 -VKZ sp3_sp3_2 H29 N3 S1 O1 -60.000 10.0 3 -VKZ const_21 C17 C13 C14 C15 0.000 0.0 1 -VKZ const_24 C22 C13 C14 C21 0.000 0.0 1 -VKZ sp2_sp3_1 C14 C13 C22 H10 150.000 20.0 6 -VKZ const_55 C14 C13 C17 C16 0.000 0.0 1 -VKZ const_58 C22 C13 C17 C18 0.000 0.0 1 -VKZ const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -VKZ const_sp2_sp2_4 S1 C10 C11 H21 0.000 0.0 1 -VKZ const_69 C11 C10 C9 C8 0.000 0.0 1 -VKZ const_72 S1 C10 C9 H23 0.000 0.0 1 -VKZ const_sp2_sp2_5 C10 C11 C12 C7 0.000 0.0 1 -VKZ const_sp2_sp2_8 H21 C11 C12 H22 0.000 0.0 1 -VKZ const_sp2_sp2_9 C11 C12 C7 C8 0.000 0.0 1 -VKZ const_12 H22 C12 C7 C24 0.000 0.0 1 -VKZ const_17 C7 C8 C9 C10 0.000 0.0 1 -VKZ const_20 H24 C8 C9 H23 0.000 0.0 1 -VKZ const_13 C12 C7 C8 C9 0.000 0.0 1 -VKZ const_16 C24 C7 C8 H24 0.000 0.0 1 -VKZ sp3_sp3_7 N2 C23 C24 C7 180.000 10.0 3 -VKZ sp2_sp3_38 C6 N2 C23 C24 120.000 20.0 6 -VKZ sp2_sp3_41 C12 C7 C24 C23 -90.000 20.0 6 -VKZ sp2_sp3_7 C13 C14 C21 H1 150.000 20.0 6 -VKZ const_25 C13 C14 C15 C16 0.000 0.0 1 -VKZ const_28 C21 C14 C15 C20 0.000 0.0 1 -VKZ sp2_sp2_73 C5 C6 N2 C23 180.000 5.0 2 -VKZ sp2_sp3_13 C14 C15 C20 H4 150.000 20.0 6 -VKZ const_29 C14 C15 C16 C17 0.000 0.0 1 -VKZ const_32 C20 C15 C16 C19 0.000 0.0 1 -VKZ sp2_sp3_19 C15 C16 C19 H7 150.000 20.0 6 -VKZ const_33 C15 C16 C17 C13 0.000 0.0 1 -VKZ const_36 C19 C16 C17 C18 0.000 0.0 1 -VKZ sp2_sp3_25 C13 C17 C18 H13 150.000 20.0 6 +VKZ const_0 C2 C1 N1 C5 0.000 0.0 1 +VKZ const_1 C6 C5 N1 C1 180.000 0.0 1 +VKZ const_2 N1 C1 C2 C3 0.000 0.0 1 +VKZ const_3 C1 C2 C3 N4 180.000 0.0 1 +VKZ const_4 C3 C4 C5 C6 180.000 0.0 1 +VKZ sp2_sp2_1 N1 C5 C6 N2 0.000 5.0 2 +VKZ sp2_sp2_2 C2 C3 N4 H18 180.000 5.0 2 +VKZ const_5 N4 C3 C4 C5 180.000 0.0 1 +VKZ sp2_sp3_1 C11 C10 S1 O1 150.000 20.0 6 +VKZ sp3_sp3_1 H29 N3 S1 O1 -60.000 10.0 3 +VKZ const_6 C22 C13 C14 C21 0.000 0.0 1 +VKZ sp2_sp3_2 C14 C13 C22 H10 150.000 20.0 6 +VKZ const_7 C22 C13 C17 C18 0.000 0.0 1 +VKZ const_8 S1 C10 C11 C12 180.000 0.0 1 +VKZ const_9 S1 C10 C9 C8 180.000 0.0 1 +VKZ const_10 C10 C11 C12 C7 0.000 0.0 1 +VKZ const_11 C11 C12 C7 C24 180.000 0.0 1 +VKZ const_12 C7 C8 C9 C10 0.000 0.0 1 +VKZ const_13 C24 C7 C8 C9 180.000 0.0 1 +VKZ sp3_sp3_2 N2 C23 C24 C7 180.000 10.0 3 +VKZ sp2_sp3_3 C6 N2 C23 C24 120.000 20.0 6 +VKZ sp2_sp3_4 C12 C7 C24 C23 -90.000 20.0 6 +VKZ sp2_sp3_5 C13 C14 C21 H1 150.000 20.0 6 +VKZ const_14 C21 C14 C15 C20 0.000 0.0 1 +VKZ sp2_sp2_3 O3 C6 N2 C23 0.000 5.0 2 +VKZ sp2_sp3_6 C14 C15 C20 H4 150.000 20.0 6 +VKZ const_15 C20 C15 C16 C19 0.000 0.0 1 +VKZ sp2_sp3_7 C15 C16 C19 H7 150.000 20.0 6 +VKZ const_16 C19 C16 C17 C18 0.000 0.0 1 +VKZ sp2_sp3_8 C13 C17 C18 H13 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -452,6 +438,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +VKZ plan-6 IR1 0.060 +VKZ plan-6 N1 0.060 +VKZ plan-6 C1 0.060 +VKZ plan-6 C5 0.060 +VKZ plan-7 IR1 0.060 +VKZ plan-7 N2 0.060 +VKZ plan-7 C23 0.060 +VKZ plan-7 C6 0.060 VKZ plan-1 C1 0.020 VKZ plan-1 C2 0.020 VKZ plan-1 C3 0.020 @@ -522,14 +516,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VKZ acedrg 289 "dictionary generator" -VKZ acedrg_database 12 "data source" -VKZ rdkit 2019.09.1 "Chemoinformatics tool" -VKZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VKZ servalcat 0.4.62 'optimization tool' +VKZ acedrg 311 'dictionary generator' +VKZ 'acedrg_database' 12 'data source' +VKZ rdkit 2019.09.1 'Chemoinformatics tool' +VKZ servalcat 0.4.93 'optimization tool' +VKZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VL2.cif b/v/VL2.cif index a2e8f54803..1352846b9d 100644 --- a/v/VL2.cif +++ b/v/VL2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VL2 VL2 . NON-POLYMER 63 35 . data_comp_VL2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,70 +20,70 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VL2 IR1 IR1 IR IR 3.00 18.202 7.150 10.932 -VL2 O1 O1 O O 0 15.693 0.096 18.394 -VL2 C13 C13 C CR5 -1 19.744 7.247 12.449 -VL2 C14 C14 C CR5 0 20.332 7.488 11.168 -VL2 C21 C21 C CH3 0 21.413 6.663 10.522 -VL2 C15 C15 C CR5 0 19.727 8.657 10.611 -VL2 C20 C20 C CH3 0 20.082 9.271 9.282 -VL2 C16 C16 C CR5 0 18.759 9.140 11.549 -VL2 C19 C19 C CH3 0 17.888 10.357 11.377 -VL2 C22 C22 C CH3 0 20.106 6.106 13.362 -VL2 C17 C17 C CR5 0 18.770 8.270 12.685 -VL2 C18 C18 C CH3 0 17.901 8.414 13.907 -VL2 CL1 CL1 CL CL -1 18.528 5.169 9.597 -VL2 N1 N1 N NRD6 0 16.671 7.608 9.526 -VL2 C1 C1 C CR16 0 16.731 8.292 8.374 -VL2 C2 C2 C CR16 0 15.733 9.103 7.903 -VL2 C5 C5 C CR6 0 15.553 7.710 10.251 -VL2 N4 N4 N NH0 1 13.484 10.049 8.217 -VL2 O4 O4 O OC -1 13.390 11.174 8.685 -VL2 O5 O5 O O 0 12.701 9.593 7.397 -VL2 C3 C3 C CR6 0 14.593 9.202 8.664 -VL2 C4 C4 C CR16 0 14.497 8.503 9.847 -VL2 S1 S1 S S3 0 15.603 -0.240 17.012 -VL2 C10 C10 C CR6 0 15.863 1.250 16.092 -VL2 O2 O2 O O 0 14.404 -0.841 16.528 -VL2 C11 C11 C CR16 0 14.772 1.995 15.665 -VL2 C12 C12 C CR16 0 14.979 3.160 14.951 -VL2 C9 C9 C CR16 0 17.151 1.683 15.812 -VL2 C8 C8 C CR16 0 17.338 2.850 15.096 -VL2 C23 C23 C CH2 0 16.463 4.790 12.367 -VL2 C24 C24 C CH2 0 16.475 4.894 13.880 -VL2 N3 N3 N N32 0 16.791 -1.268 16.700 -VL2 C7 C7 C CR6 0 16.261 3.606 14.645 -VL2 N2 N2 N N -1 16.529 6.114 11.758 -VL2 C6 C6 C C 0 15.492 6.928 11.541 -VL2 O3 O3 O O 0 14.546 7.078 12.323 -VL2 H1 H1 H H 0 21.295 6.651 9.559 -VL2 H2 H2 H H 0 21.377 5.749 10.845 -VL2 H3 H3 H H 0 22.282 7.042 10.733 -VL2 H4 H4 H H 0 19.336 9.787 8.941 -VL2 H5 H5 H H 0 20.292 8.576 8.639 -VL2 H6 H6 H H 0 20.851 9.853 9.389 -VL2 H7 H7 H H 0 17.056 10.244 11.864 -VL2 H8 H8 H H 0 17.679 10.489 10.439 -VL2 H9 H9 H H 0 18.353 11.140 11.715 -VL2 H10 H10 H H 0 19.884 6.325 14.280 -VL2 H11 H11 H H 0 21.059 5.928 13.310 -VL2 H12 H12 H H 0 19.618 5.310 13.096 -VL2 H13 H13 H H 0 17.725 9.352 14.082 -VL2 H14 H14 H H 0 18.346 8.035 14.681 -VL2 H15 H15 H H 0 17.059 7.952 13.765 -VL2 H16 H16 H H 0 17.518 8.220 7.860 -VL2 H17 H17 H H 0 15.835 9.563 7.091 -VL2 H18 H18 H H 0 13.721 8.563 10.378 -VL2 H19 H19 H H 0 13.901 1.707 15.855 -VL2 H20 H20 H H 0 14.234 3.660 14.661 -VL2 H21 H21 H H 0 17.890 1.185 16.101 -VL2 H22 H22 H H 0 18.216 3.139 14.907 -VL2 H23 H23 H H 0 15.643 4.338 12.074 -VL2 H24 H24 H H 0 17.228 4.254 12.067 -VL2 H25 H25 H H 0 15.781 5.533 14.145 -VL2 H26 H26 H H 0 17.329 5.281 14.152 -VL2 H27 H27 H H 0 17.565 -1.004 16.966 -VL2 H28 H28 H H 0 16.589 -2.086 16.872 +VL2 IR1 IR1 IR IR 3.00 18.390 7.402 11.011 +VL2 O1 O1 O O 0 15.517 0.103 18.193 +VL2 C13 C13 C CR5 -1 20.071 7.362 12.383 +VL2 C14 C14 C CR5 0 20.534 7.739 11.085 +VL2 C21 C21 C CH3 0 21.553 7.001 10.259 +VL2 C15 C15 C CR5 0 19.878 8.951 10.709 +VL2 C20 C20 C CH3 0 20.137 9.657 9.405 +VL2 C16 C16 C CR5 0 19.000 9.326 11.777 +VL2 C19 C19 C CH3 0 18.106 10.535 11.846 +VL2 C22 C22 C CH3 0 20.568 6.144 13.113 +VL2 C17 C17 C CR5 0 19.122 8.347 12.814 +VL2 C18 C18 C CH3 0 18.366 8.396 14.114 +VL2 CL1 CL1 CL CL -1 18.610 5.798 9.225 +VL2 N1 N1 N NRD6 1 16.635 8.018 9.926 +VL2 C1 C1 C CR16 0 16.551 8.961 8.977 +VL2 C2 C2 C CR16 0 15.396 9.334 8.347 +VL2 C5 C5 C CR6 0 15.500 7.405 10.270 +VL2 N4 N4 N NH0 1 12.948 9.042 8.050 +VL2 O4 O4 O OC -1 12.937 9.922 7.199 +VL2 O5 O5 O O 0 11.932 8.443 8.378 +VL2 C3 C3 C CR6 0 14.229 8.688 8.699 +VL2 C4 C4 C CR16 0 14.293 7.707 9.671 +VL2 S1 S1 S S3 0 15.063 -0.001 16.845 +VL2 C10 C10 C CR6 0 15.617 1.449 15.994 +VL2 O2 O2 O O 0 13.667 -0.152 16.600 +VL2 C11 C11 C CR16 0 14.718 2.453 15.661 +VL2 C12 C12 C CR16 0 15.170 3.579 14.998 +VL2 C9 C9 C CR16 0 16.959 1.583 15.671 +VL2 C8 C8 C CR16 0 17.392 2.717 15.009 +VL2 C23 C23 C CH2 0 17.182 4.820 12.438 +VL2 C24 C24 C CH2 0 16.994 4.975 13.937 +VL2 N3 N3 N N32 0 15.784 -1.280 16.205 +VL2 C7 C7 C CR6 0 16.510 3.733 14.656 +VL2 N2 N2 N N -1 16.847 6.040 11.708 +VL2 C6 C6 C C 0 15.600 6.326 11.319 +VL2 O3 O3 O O 0 14.587 5.727 11.701 +VL2 H1 H1 H H 0 21.347 7.089 9.315 +VL2 H2 H2 H H 0 21.550 6.058 10.484 +VL2 H3 H3 H H 0 22.436 7.368 10.429 +VL2 H4 H4 H H 0 19.520 10.397 9.295 +VL2 H5 H5 H H 0 20.016 9.038 8.667 +VL2 H6 H6 H H 0 21.047 9.996 9.395 +VL2 H7 H7 H H 0 17.246 10.292 12.225 +VL2 H8 H8 H H 0 17.961 10.896 10.957 +VL2 H9 H9 H H 0 18.521 11.215 12.402 +VL2 H10 H10 H H 0 20.165 6.089 13.993 +VL2 H11 H11 H H 0 21.532 6.194 13.212 +VL2 H12 H12 H H 0 20.340 5.347 12.608 +VL2 H13 H13 H H 0 18.413 9.289 14.491 +VL2 H14 H14 H H 0 18.749 7.771 14.749 +VL2 H15 H15 H H 0 17.437 8.162 13.958 +VL2 H16 H16 H H 0 17.339 9.408 8.733 +VL2 H17 H17 H H 0 15.416 10.008 7.693 +VL2 H18 H18 H H 0 13.517 7.246 9.938 +VL2 H19 H19 H H 0 13.812 2.369 15.880 +VL2 H20 H20 H H 0 14.554 4.258 14.773 +VL2 H21 H21 H H 0 17.567 0.907 15.896 +VL2 H22 H22 H H 0 18.305 2.800 14.788 +VL2 H23 H23 H H 0 16.620 4.084 12.113 +VL2 H24 H24 H H 0 18.113 4.581 12.251 +VL2 H25 H25 H H 0 16.358 5.704 14.097 +VL2 H26 H26 H H 0 17.849 5.251 14.326 +VL2 H27 H27 H H 0 16.641 -1.278 16.281 +VL2 H28 H28 H H 0 15.471 -1.499 15.434 loop_ _chem_comp_acedrg.comp_id @@ -164,14 +163,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VL2 C13 IR1 SING n 2.17 0.02 2.17 0.02 -VL2 C14 IR1 SING n 2.17 0.02 2.17 0.02 -VL2 C15 IR1 SING n 2.17 0.02 2.17 0.02 -VL2 C16 IR1 SING n 2.16 0.02 2.16 0.02 -VL2 C17 IR1 SING n 2.16 0.02 2.16 0.02 -VL2 IR1 CL1 SING n 2.41 0.02 2.41 0.02 -VL2 IR1 N1 SING n 2.11 0.03 2.11 0.03 -VL2 IR1 N2 SING n 2.11 0.03 2.11 0.03 +VL2 C13 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VL2 C14 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VL2 C15 IR1 SINGLE n 2.17 0.02 2.17 0.02 +VL2 C16 IR1 SINGLE n 2.16 0.02 2.16 0.02 +VL2 C17 IR1 SINGLE n 2.16 0.02 2.16 0.02 +VL2 IR1 CL1 SINGLE n 2.41 0.02 2.41 0.02 +VL2 IR1 N1 SINGLE n 2.11 0.03 2.11 0.03 +VL2 IR1 N2 SINGLE n 2.11 0.03 2.11 0.03 VL2 O1 S1 DOUBLE n 1.426 0.0100 1.426 0.0100 VL2 C13 C14 SINGLE y 1.404 0.0200 1.404 0.0200 VL2 C13 C22 SINGLE n 1.500 0.0100 1.500 0.0100 @@ -243,141 +242,145 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VL2 C14 C13 C22 126.000 3.00 -VL2 C14 C13 C17 108.000 1.50 -VL2 C22 C13 C17 126.000 3.00 -VL2 C13 C14 C21 126.000 3.00 -VL2 C13 C14 C15 108.000 1.50 -VL2 C21 C14 C15 126.000 3.00 -VL2 C14 C21 H1 109.590 1.50 -VL2 C14 C21 H2 109.590 1.50 -VL2 C14 C21 H3 109.590 1.50 -VL2 H1 C21 H2 109.322 1.87 -VL2 H1 C21 H3 109.322 1.87 -VL2 H2 C21 H3 109.322 1.87 -VL2 C14 C15 C20 126.000 3.00 -VL2 C14 C15 C16 108.000 1.50 -VL2 C20 C15 C16 126.000 3.00 -VL2 C15 C20 H4 109.590 1.50 -VL2 C15 C20 H5 109.590 1.50 -VL2 C15 C20 H6 109.590 1.50 -VL2 H4 C20 H5 109.322 1.87 -VL2 H4 C20 H6 109.322 1.87 -VL2 H5 C20 H6 109.322 1.87 -VL2 C15 C16 C19 126.000 3.00 -VL2 C15 C16 C17 108.000 1.50 -VL2 C19 C16 C17 126.000 3.00 -VL2 C16 C19 H7 109.590 1.50 -VL2 C16 C19 H8 109.590 1.50 -VL2 C16 C19 H9 109.590 1.50 -VL2 H7 C19 H8 109.322 1.87 -VL2 H7 C19 H9 109.322 1.87 -VL2 H8 C19 H9 109.322 1.87 -VL2 C13 C22 H10 109.590 1.50 -VL2 C13 C22 H11 109.590 1.50 -VL2 C13 C22 H12 109.590 1.50 -VL2 H10 C22 H11 109.322 1.87 -VL2 H10 C22 H12 109.322 1.87 -VL2 H11 C22 H12 109.322 1.87 -VL2 C13 C17 C16 108.000 1.50 -VL2 C13 C17 C18 126.000 3.00 -VL2 C16 C17 C18 126.000 3.00 -VL2 C17 C18 H13 109.590 1.50 -VL2 C17 C18 H14 109.590 1.50 -VL2 C17 C18 H15 109.590 1.50 -VL2 H13 C18 H14 109.322 1.87 -VL2 H13 C18 H15 109.322 1.87 -VL2 H14 C18 H15 109.322 1.87 -VL2 C1 N1 C5 117.208 1.50 -VL2 N1 C1 C2 123.122 1.50 -VL2 N1 C1 H16 118.420 1.50 -VL2 C2 C1 H16 118.458 1.50 -VL2 C1 C2 C3 116.394 1.50 -VL2 C1 C2 H17 120.988 1.50 -VL2 C3 C2 H17 122.618 1.50 -VL2 N1 C5 C4 122.597 1.50 -VL2 N1 C5 C6 117.475 1.50 -VL2 C4 C5 C6 119.928 1.50 -VL2 O4 N4 O5 123.504 1.50 -VL2 O4 N4 C3 118.248 1.50 -VL2 O5 N4 C3 118.248 1.50 -VL2 C2 C3 N4 119.801 1.50 -VL2 C2 C3 C4 120.453 3.00 -VL2 N4 C3 C4 119.746 2.21 -VL2 C5 C4 C3 120.226 1.50 -VL2 C5 C4 H18 119.387 1.50 -VL2 C3 C4 H18 120.387 1.50 -VL2 O1 S1 C10 107.403 1.50 -VL2 O1 S1 O2 119.006 1.50 -VL2 O1 S1 N3 107.150 1.50 -VL2 C10 S1 O2 107.403 1.50 -VL2 C10 S1 N3 108.409 1.50 -VL2 O2 S1 N3 107.150 1.50 -VL2 S1 C10 C11 119.751 1.50 -VL2 S1 C10 C9 119.751 1.50 -VL2 C11 C10 C9 120.498 1.50 -VL2 C10 C11 C12 119.420 1.50 -VL2 C10 C11 H19 120.231 1.50 -VL2 C12 C11 H19 120.348 1.50 -VL2 C11 C12 C7 121.323 1.50 -VL2 C11 C12 H20 119.265 1.50 -VL2 C7 C12 H20 119.412 1.50 -VL2 C10 C9 C8 119.420 1.50 -VL2 C10 C9 H21 120.231 1.50 -VL2 C8 C9 H21 120.348 1.50 -VL2 C9 C8 C7 121.323 1.50 -VL2 C9 C8 H22 119.265 1.50 -VL2 C7 C8 H22 119.412 1.50 -VL2 C24 C23 N2 110.495 1.95 -VL2 C24 C23 H23 109.615 1.50 -VL2 C24 C23 H24 109.615 1.50 -VL2 N2 C23 H23 109.418 1.50 -VL2 N2 C23 H24 109.418 1.50 -VL2 H23 C23 H24 107.988 1.50 -VL2 C23 C24 C7 112.948 3.00 -VL2 C23 C24 H25 108.769 1.50 -VL2 C23 C24 H26 108.769 1.50 -VL2 C7 C24 H25 109.203 1.50 -VL2 C7 C24 H26 109.203 1.50 -VL2 H25 C24 H26 107.848 1.76 -VL2 S1 N3 H27 113.417 3.00 -VL2 S1 N3 H28 113.417 3.00 -VL2 H27 N3 H28 116.246 3.00 -VL2 C12 C7 C8 118.016 1.50 -VL2 C12 C7 C24 120.992 1.98 -VL2 C8 C7 C24 120.992 1.98 -VL2 C23 N2 C6 122.230 3.00 -VL2 C5 C6 N2 115.399 1.50 -VL2 C5 C6 O3 120.323 1.50 -VL2 N2 C6 O3 124.277 1.50 -VL2 CL1 IR1 N1 86.269 2.644 -VL2 CL1 IR1 C15 111.174 12.525 -VL2 CL1 IR1 N2 86.269 2.644 -VL2 CL1 IR1 C13 111.174 12.525 -VL2 CL1 IR1 C14 94.525 2.281 -VL2 CL1 IR1 C16 145.975 12.669 -VL2 CL1 IR1 C17 145.975 12.669 -VL2 N1 IR1 C15 108.367 8.998 -VL2 N1 IR1 N2 78.262 4.592 -VL2 N1 IR1 C13 157.129 8.385 -VL2 N1 IR1 C14 140.728 14.889 -VL2 N1 IR1 C16 101.724 5.354 -VL2 N1 IR1 C17 126.134 14.114 -VL2 C15 IR1 N2 157.129 8.385 -VL2 C15 IR1 C13 64.863 0.599 -VL2 C15 IR1 C14 38.602 0.639 -VL2 C15 IR1 C16 38.793 0.643 -VL2 C15 IR1 C17 64.973 0.789 -VL2 N2 IR1 C13 108.367 8.998 -VL2 N2 IR1 C14 140.728 14.889 -VL2 N2 IR1 C16 126.134 14.114 -VL2 N2 IR1 C17 101.724 5.354 -VL2 C13 IR1 C14 38.602 0.639 -VL2 C13 IR1 C16 64.973 0.789 -VL2 C13 IR1 C17 38.793 0.643 -VL2 C14 IR1 C16 64.775 0.709 -VL2 C14 IR1 C17 64.775 0.709 -VL2 C16 IR1 C17 38.821 0.556 +VL2 IR1 N1 C1 121.3960 5.0 +VL2 IR1 N1 C5 121.3960 5.0 +VL2 IR1 N2 C23 118.8850 5.0 +VL2 IR1 N2 C6 118.8850 5.0 +VL2 C14 C13 C22 126.000 3.00 +VL2 C14 C13 C17 108.000 1.50 +VL2 C22 C13 C17 126.000 3.00 +VL2 C13 C14 C21 126.000 3.00 +VL2 C13 C14 C15 108.000 1.50 +VL2 C21 C14 C15 126.000 3.00 +VL2 C14 C21 H1 109.590 1.50 +VL2 C14 C21 H2 109.590 1.50 +VL2 C14 C21 H3 109.590 1.50 +VL2 H1 C21 H2 109.322 1.87 +VL2 H1 C21 H3 109.322 1.87 +VL2 H2 C21 H3 109.322 1.87 +VL2 C14 C15 C20 126.000 3.00 +VL2 C14 C15 C16 108.000 1.50 +VL2 C20 C15 C16 126.000 3.00 +VL2 C15 C20 H4 109.590 1.50 +VL2 C15 C20 H5 109.590 1.50 +VL2 C15 C20 H6 109.590 1.50 +VL2 H4 C20 H5 109.322 1.87 +VL2 H4 C20 H6 109.322 1.87 +VL2 H5 C20 H6 109.322 1.87 +VL2 C15 C16 C19 126.000 3.00 +VL2 C15 C16 C17 108.000 1.50 +VL2 C19 C16 C17 126.000 3.00 +VL2 C16 C19 H7 109.590 1.50 +VL2 C16 C19 H8 109.590 1.50 +VL2 C16 C19 H9 109.590 1.50 +VL2 H7 C19 H8 109.322 1.87 +VL2 H7 C19 H9 109.322 1.87 +VL2 H8 C19 H9 109.322 1.87 +VL2 C13 C22 H10 109.590 1.50 +VL2 C13 C22 H11 109.590 1.50 +VL2 C13 C22 H12 109.590 1.50 +VL2 H10 C22 H11 109.322 1.87 +VL2 H10 C22 H12 109.322 1.87 +VL2 H11 C22 H12 109.322 1.87 +VL2 C13 C17 C16 108.000 1.50 +VL2 C13 C17 C18 126.000 3.00 +VL2 C16 C17 C18 126.000 3.00 +VL2 C17 C18 H13 109.590 1.50 +VL2 C17 C18 H14 109.590 1.50 +VL2 C17 C18 H15 109.590 1.50 +VL2 H13 C18 H14 109.322 1.87 +VL2 H13 C18 H15 109.322 1.87 +VL2 H14 C18 H15 109.322 1.87 +VL2 C1 N1 C5 117.208 1.50 +VL2 N1 C1 C2 123.122 1.50 +VL2 N1 C1 H16 118.420 1.50 +VL2 C2 C1 H16 118.458 1.50 +VL2 C1 C2 C3 116.394 1.50 +VL2 C1 C2 H17 120.988 1.50 +VL2 C3 C2 H17 122.618 1.50 +VL2 N1 C5 C4 122.597 1.50 +VL2 N1 C5 C6 117.475 1.50 +VL2 C4 C5 C6 119.928 1.50 +VL2 O4 N4 O5 123.504 1.50 +VL2 O4 N4 C3 118.248 1.50 +VL2 O5 N4 C3 118.248 1.50 +VL2 C2 C3 N4 119.801 1.50 +VL2 C2 C3 C4 120.453 3.00 +VL2 N4 C3 C4 119.746 2.21 +VL2 C5 C4 C3 120.226 1.50 +VL2 C5 C4 H18 119.387 1.50 +VL2 C3 C4 H18 120.387 1.50 +VL2 O1 S1 C10 107.403 1.50 +VL2 O1 S1 O2 119.006 1.50 +VL2 O1 S1 N3 107.150 1.50 +VL2 C10 S1 O2 107.403 1.50 +VL2 C10 S1 N3 108.409 1.50 +VL2 O2 S1 N3 107.150 1.50 +VL2 S1 C10 C11 119.751 1.50 +VL2 S1 C10 C9 119.751 1.50 +VL2 C11 C10 C9 120.498 1.50 +VL2 C10 C11 C12 119.420 1.50 +VL2 C10 C11 H19 120.231 1.50 +VL2 C12 C11 H19 120.348 1.50 +VL2 C11 C12 C7 121.323 1.50 +VL2 C11 C12 H20 119.265 1.50 +VL2 C7 C12 H20 119.412 1.50 +VL2 C10 C9 C8 119.420 1.50 +VL2 C10 C9 H21 120.231 1.50 +VL2 C8 C9 H21 120.348 1.50 +VL2 C9 C8 C7 121.323 1.50 +VL2 C9 C8 H22 119.265 1.50 +VL2 C7 C8 H22 119.412 1.50 +VL2 C24 C23 N2 110.495 1.95 +VL2 C24 C23 H23 109.615 1.50 +VL2 C24 C23 H24 109.615 1.50 +VL2 N2 C23 H23 109.418 1.50 +VL2 N2 C23 H24 109.418 1.50 +VL2 H23 C23 H24 107.988 1.50 +VL2 C23 C24 C7 112.948 3.00 +VL2 C23 C24 H25 108.769 1.50 +VL2 C23 C24 H26 108.769 1.50 +VL2 C7 C24 H25 109.203 1.50 +VL2 C7 C24 H26 109.203 1.50 +VL2 H25 C24 H26 107.848 1.76 +VL2 S1 N3 H27 113.417 3.00 +VL2 S1 N3 H28 113.417 3.00 +VL2 H27 N3 H28 116.246 3.00 +VL2 C12 C7 C8 118.016 1.50 +VL2 C12 C7 C24 120.992 1.98 +VL2 C8 C7 C24 120.992 1.98 +VL2 C23 N2 C6 122.230 3.00 +VL2 C5 C6 N2 115.399 1.50 +VL2 C5 C6 O3 120.323 1.50 +VL2 N2 C6 O3 124.277 1.50 +VL2 CL1 IR1 N1 86.27 2.64 +VL2 CL1 IR1 C15 111.17 12.52 +VL2 CL1 IR1 N2 86.27 2.64 +VL2 CL1 IR1 C13 111.17 12.52 +VL2 CL1 IR1 C14 94.52 2.28 +VL2 CL1 IR1 C16 145.97 12.67 +VL2 CL1 IR1 C17 145.97 12.67 +VL2 N1 IR1 C15 108.37 9.0 +VL2 N1 IR1 N2 78.26 4.59 +VL2 N1 IR1 C13 157.13 8.39 +VL2 N1 IR1 C14 140.73 14.89 +VL2 N1 IR1 C16 101.72 5.35 +VL2 N1 IR1 C17 126.13 14.11 +VL2 C15 IR1 N2 157.13 8.39 +VL2 C15 IR1 C13 64.86 0.6 +VL2 C15 IR1 C14 38.6 0.64 +VL2 C15 IR1 C16 38.79 0.64 +VL2 C15 IR1 C17 64.97 0.79 +VL2 N2 IR1 C13 108.37 9.0 +VL2 N2 IR1 C14 140.73 14.89 +VL2 N2 IR1 C16 126.13 14.11 +VL2 N2 IR1 C17 101.72 5.35 +VL2 C13 IR1 C14 38.6 0.64 +VL2 C13 IR1 C16 64.97 0.79 +VL2 C13 IR1 C17 38.79 0.64 +VL2 C14 IR1 C16 64.78 0.71 +VL2 C14 IR1 C17 64.78 0.71 +VL2 C16 IR1 C17 38.82 0.56 loop_ _chem_comp_tor.comp_id @@ -389,53 +392,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VL2 const_37 C2 C1 N1 C5 0.000 0.0 1 -VL2 const_59 C4 C5 N1 C1 0.000 0.0 1 -VL2 const_39 N1 C1 C2 C3 0.000 0.0 1 -VL2 const_42 H16 C1 C2 H17 0.000 0.0 1 -VL2 const_43 C1 C2 C3 C4 0.000 0.0 1 -VL2 const_46 H17 C2 C3 N4 0.000 0.0 1 -VL2 const_51 C3 C4 C5 N1 0.000 0.0 1 -VL2 const_54 H18 C4 C5 C6 0.000 0.0 1 -VL2 sp2_sp2_61 C4 C5 C6 N2 180.000 5.0 2 -VL2 sp2_sp2_64 N1 C5 C6 O3 180.000 5.0 2 -VL2 sp2_sp2_65 C2 C3 N4 O4 180.000 5.0 2 -VL2 sp2_sp2_68 C4 C3 N4 O5 180.000 5.0 2 -VL2 const_47 C2 C3 C4 C5 0.000 0.0 1 -VL2 const_50 N4 C3 C4 H18 0.000 0.0 1 -VL2 const_21 C17 C13 C14 C15 0.000 0.0 1 -VL2 const_24 C22 C13 C14 C21 0.000 0.0 1 -VL2 sp2_sp3_1 C14 C13 C22 H10 150.000 20.0 6 -VL2 const_55 C14 C13 C17 C16 0.000 0.0 1 -VL2 const_58 C22 C13 C17 C18 0.000 0.0 1 -VL2 sp2_sp3_31 C11 C10 S1 O1 150.000 20.0 6 -VL2 sp3_sp3_2 H27 N3 S1 O1 -60.000 10.0 3 -VL2 const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -VL2 const_sp2_sp2_4 S1 C10 C11 H19 0.000 0.0 1 -VL2 const_69 C11 C10 C9 C8 0.000 0.0 1 -VL2 const_72 S1 C10 C9 H21 0.000 0.0 1 -VL2 const_sp2_sp2_5 C10 C11 C12 C7 0.000 0.0 1 -VL2 const_sp2_sp2_8 H19 C11 C12 H20 0.000 0.0 1 -VL2 const_sp2_sp2_9 C11 C12 C7 C8 0.000 0.0 1 -VL2 const_12 H20 C12 C7 C24 0.000 0.0 1 -VL2 const_17 C7 C8 C9 C10 0.000 0.0 1 -VL2 const_20 H22 C8 C9 H21 0.000 0.0 1 -VL2 const_13 C12 C7 C8 C9 0.000 0.0 1 -VL2 const_16 C24 C7 C8 H22 0.000 0.0 1 -VL2 sp3_sp3_7 N2 C23 C24 C7 180.000 10.0 3 -VL2 sp2_sp3_38 C6 N2 C23 C24 120.000 20.0 6 -VL2 sp2_sp3_41 C12 C7 C24 C23 -90.000 20.0 6 -VL2 sp2_sp3_7 C13 C14 C21 H1 150.000 20.0 6 -VL2 const_25 C13 C14 C15 C16 0.000 0.0 1 -VL2 const_28 C21 C14 C15 C20 0.000 0.0 1 -VL2 sp2_sp2_73 C5 C6 N2 C23 180.000 5.0 2 -VL2 sp2_sp3_13 C14 C15 C20 H4 150.000 20.0 6 -VL2 const_29 C14 C15 C16 C17 0.000 0.0 1 -VL2 const_32 C20 C15 C16 C19 0.000 0.0 1 -VL2 sp2_sp3_19 C15 C16 C19 H7 150.000 20.0 6 -VL2 const_33 C15 C16 C17 C13 0.000 0.0 1 -VL2 const_36 C19 C16 C17 C18 0.000 0.0 1 -VL2 sp2_sp3_25 C13 C17 C18 H13 150.000 20.0 6 +VL2 const_0 C2 C1 N1 C5 0.000 0.0 1 +VL2 const_1 C6 C5 N1 C1 180.000 0.0 1 +VL2 const_2 N1 C1 C2 C3 0.000 0.0 1 +VL2 const_3 C1 C2 C3 N4 180.000 0.0 1 +VL2 const_4 C3 C4 C5 C6 180.000 0.0 1 +VL2 sp2_sp2_1 N1 C5 C6 N2 0.000 5.0 2 +VL2 sp2_sp2_2 C2 C3 N4 O4 180.000 5.0 2 +VL2 const_5 N4 C3 C4 C5 180.000 0.0 1 +VL2 const_6 C22 C13 C14 C21 0.000 0.0 1 +VL2 sp2_sp3_1 C14 C13 C22 H10 150.000 20.0 6 +VL2 const_7 C22 C13 C17 C18 0.000 0.0 1 +VL2 sp2_sp3_2 C11 C10 S1 O1 150.000 20.0 6 +VL2 sp3_sp3_1 H27 N3 S1 O1 -60.000 10.0 3 +VL2 const_8 S1 C10 C11 C12 180.000 0.0 1 +VL2 const_9 S1 C10 C9 C8 180.000 0.0 1 +VL2 const_10 C10 C11 C12 C7 0.000 0.0 1 +VL2 const_11 C11 C12 C7 C24 180.000 0.0 1 +VL2 const_12 C7 C8 C9 C10 0.000 0.0 1 +VL2 const_13 C24 C7 C8 C9 180.000 0.0 1 +VL2 sp3_sp3_2 N2 C23 C24 C7 180.000 10.0 3 +VL2 sp2_sp3_3 C6 N2 C23 C24 120.000 20.0 6 +VL2 sp2_sp3_4 C12 C7 C24 C23 -90.000 20.0 6 +VL2 sp2_sp3_5 C13 C14 C21 H1 150.000 20.0 6 +VL2 const_14 C21 C14 C15 C20 0.000 0.0 1 +VL2 sp2_sp2_3 O3 C6 N2 C23 0.000 5.0 2 +VL2 sp2_sp3_6 C14 C15 C20 H4 150.000 20.0 6 +VL2 const_15 C20 C15 C16 C19 0.000 0.0 1 +VL2 sp2_sp3_7 C15 C16 C19 H7 150.000 20.0 6 +VL2 const_16 C19 C16 C17 C18 0.000 0.0 1 +VL2 sp2_sp3_8 C13 C17 C18 H13 150.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -452,6 +438,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +VL2 plan-6 IR1 0.060 +VL2 plan-6 N1 0.060 +VL2 plan-6 C1 0.060 +VL2 plan-6 C5 0.060 +VL2 plan-7 IR1 0.060 +VL2 plan-7 N2 0.060 +VL2 plan-7 C23 0.060 +VL2 plan-7 C6 0.060 VL2 plan-1 C1 0.020 VL2 plan-1 C2 0.020 VL2 plan-1 C3 0.020 @@ -522,14 +516,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VL2 acedrg 290 "dictionary generator" -VL2 acedrg_database 12 "data source" -VL2 rdkit 2019.09.1 "Chemoinformatics tool" -VL2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VL2 servalcat 0.4.62 'optimization tool' +VL2 acedrg 311 'dictionary generator' +VL2 'acedrg_database' 12 'data source' +VL2 rdkit 2019.09.1 'Chemoinformatics tool' +VL2 servalcat 0.4.93 'optimization tool' +VL2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VN3.cif b/v/VN3.cif index 86b48ad321..d2df992f86 100644 --- a/v/VN3.cif +++ b/v/VN3.cif @@ -13,16 +13,17 @@ data_comp_VN3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VN3 V V V -1.00 35.888 23.823 6.678 -VN3 O1 O O -2.00 36.060 22.213 6.624 -VN3 O2 O O -2.00 35.554 24.556 8.084 -VN3 O3 O O -2.00 36.049 24.700 5.326 +VN3 V V V V -1.00 36.147 23.840 6.725 +VN3 O1 O1 O O -2.00 35.747 22.245 6.594 +VN3 O2 O2 O O -2.00 35.305 24.518 7.972 +VN3 O3 O3 O O -2.00 35.770 24.619 5.320 loop_ _chem_comp_bond.comp_id @@ -33,20 +34,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VN3 V O1 DOUB 1.62 0.02 1.62 0.02 -VN3 V O2 DOUB 1.62 0.02 1.62 0.02 -VN3 V O3 DOUB 1.62 0.02 1.62 0.02 +VN3 V O1 DOUB 1.65 0.05 1.65 0.05 +VN3 V O2 DOUB 1.65 0.05 1.65 0.05 +VN3 V O3 DOUB 1.65 0.05 1.65 0.05 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VN3 acedrg 302 'dictionary generator' +VN3 acedrg 311 'dictionary generator' VN3 'acedrg_database' 12 'data source' VN3 rdkit 2019.09.1 'Chemoinformatics tool' -VN3 servalcat 0.4.92 'optimization tool' -VN3 metalCoord 0.1.51 'metal coordination analysis' +VN3 metalCoord 0.1.63 'metal coordination analysis' +VN3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,6 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VN3 O1 V O3 120.001 5.0 -VN3 O1 V O2 120.001 5.0 -VN3 O3 V O2 119.999 5.0 +VN3 O1 V O3 109.47 5.0 +VN3 O1 V O2 109.47 5.0 +VN3 O3 V O2 109.47 5.0 diff --git a/v/VN4.cif b/v/VN4.cif index 691e5b3b63..62c80fab28 100644 --- a/v/VN4.cif +++ b/v/VN4.cif @@ -13,16 +13,17 @@ data_comp_VN4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VN4 V V V 0.00 12.253 30.665 40.221 -VN4 O1 O O -2.00 10.829 29.880 40.426 -VN4 O2 O O -2.00 13.552 29.862 39.622 -VN4 O3 O O -2.00 12.347 32.279 40.501 +VN4 V V V V 0.00 12.245 30.662 40.216 +VN4 O1 O1 O O -2.00 10.851 29.331 40.323 +VN4 O2 O2 O O -1 13.514 29.845 39.655 +VN4 O3 O3 O O -2.00 12.876 32.483 40.315 loop_ _chem_comp_bond.comp_id @@ -33,20 +34,20 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VN4 V O1 DOUB 1.64 0.03 1.64 0.03 -VN4 O2 V SING 1.64 0.03 1.64 0.03 -VN4 O3 V DOUB 1.64 0.03 1.64 0.03 +VN4 V O1 DOUB 1.93 0.06 1.93 0.06 +VN4 O2 V SING 1.61 0.03 1.61 0.03 +VN4 O3 V DOUB 1.93 0.06 1.93 0.06 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VN4 acedrg 302 'dictionary generator' +VN4 acedrg 311 'dictionary generator' VN4 'acedrg_database' 12 'data source' VN4 rdkit 2019.09.1 'Chemoinformatics tool' -VN4 servalcat 0.4.92 'optimization tool' -VN4 metalCoord 0.1.51 'metal coordination analysis' +VN4 metalCoord 0.1.63 'metal coordination analysis' +VN4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -55,6 +56,6 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VN4 O3 V O1 119.941 9.227 -VN4 O3 V O2 119.941 9.227 -VN4 O1 V O2 119.941 9.227 +VN4 O3 V O1 152.13 5.66 +VN4 O3 V O2 103.81 3.11 +VN4 O1 V O2 103.81 3.11 diff --git a/v/VO3.cif b/v/VO3.cif index 21b74a3fae..18cf9320d6 100644 --- a/v/VO3.cif +++ b/v/VO3.cif @@ -13,29 +13,30 @@ data_comp_VO3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VO3 V1 V V 0.00 33.423 20.720 20.426 -VO3 O0 O O -2.00 35.008 20.556 20.769 -VO3 O1 O O -2.00 32.768 19.250 20.168 -VO3 O30 O O -2.00 33.248 21.636 19.089 -VO3 V2 V V 0.00 32.002 22.751 22.381 -VO3 O2 O O -2.00 31.005 23.487 21.321 -VO3 O3 O O -2.00 32.668 21.439 21.679 -VO3 O4 O O -2.00 31.156 22.294 23.696 -VO3 V3 V V 0.00 34.157 25.084 22.955 -VO3 O5 O O -2.00 33.495 26.344 22.160 -VO3 O6 O O -2.00 33.181 23.786 22.826 -VO3 O7 O O -2.00 34.342 25.471 24.528 -VO3 V4 V V 0.00 36.675 24.105 21.245 -VO3 O8 O O -2.00 35.612 24.737 22.306 -VO3 O10 O O -2.00 37.610 25.295 20.638 -VO3 O11 O O -2.00 37.614 23.010 22.003 -VO3 O00 O O -2.00 35.865 23.378 20.031 +VO3 V1 V1 V V 0.00 33.423 20.720 20.426 +VO3 O0 O0 O O -2.00 35.008 20.556 20.769 +VO3 O1 O1 O O -1 32.768 19.250 20.168 +VO3 O30 O30 O O -1 33.248 21.636 19.089 +VO3 V2 V2 V V 0.00 32.002 22.751 22.381 +VO3 O2 O2 O O -2.00 31.005 23.487 21.321 +VO3 O3 O3 O O -2.00 32.668 21.439 21.679 +VO3 O4 O4 O O -1 31.156 22.294 23.696 +VO3 V3 V3 V V 0.00 34.158 25.084 22.955 +VO3 O5 O5 O O -2.00 33.495 26.344 22.160 +VO3 O6 O6 O O -2.00 33.181 23.786 22.825 +VO3 O7 O7 O O -1 34.342 25.471 24.528 +VO3 V4 V4 V V 0.00 36.675 24.105 21.245 +VO3 O8 O8 O O -2.00 35.612 24.737 22.306 +VO3 O10 O10 O O -2.00 37.610 25.295 20.638 +VO3 O11 O11 O O -1 37.615 23.010 22.003 +VO3 O00 O00 O O -1 35.865 23.378 20.032 loop_ _chem_comp_bond.comp_id @@ -68,11 +69,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VO3 acedrg 302 'dictionary generator' +VO3 acedrg 311 'dictionary generator' VO3 'acedrg_database' 12 'data source' VO3 rdkit 2019.09.1 'Chemoinformatics tool' -VO3 servalcat 0.4.92 'optimization tool' -VO3 metalCoord 0.1.51 'metal coordination analysis' +VO3 metalCoord 0.1.63 'metal coordination analysis' +VO3 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -81,27 +82,27 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VO3 O1 V1 O30 109.435 2.647 -VO3 O1 V1 O0 109.435 2.647 -VO3 O1 V1 O3 109.435 2.647 -VO3 O30 V1 O0 109.435 2.647 -VO3 O30 V1 O3 109.435 2.647 -VO3 O0 V1 O3 109.435 2.647 -VO3 O2 V2 O3 109.435 2.647 -VO3 O2 V2 O4 109.435 2.647 -VO3 O2 V2 O6 109.435 2.647 -VO3 O3 V2 O4 109.435 2.647 -VO3 O3 V2 O6 109.435 2.647 -VO3 O4 V2 O6 109.435 2.647 -VO3 O6 V3 O8 109.435 2.647 -VO3 O6 V3 O5 109.435 2.647 -VO3 O6 V3 O7 109.435 2.647 -VO3 O8 V3 O5 109.435 2.647 -VO3 O8 V3 O7 109.435 2.647 -VO3 O5 V3 O7 109.435 2.647 -VO3 O10 V4 O00 109.435 2.647 -VO3 O10 V4 O8 109.435 2.647 -VO3 O10 V4 O11 109.435 2.647 -VO3 O00 V4 O8 109.435 2.647 -VO3 O00 V4 O11 109.435 2.647 -VO3 O8 V4 O11 109.435 2.647 +VO3 O1 V1 O30 109.44 2.65 +VO3 O1 V1 O0 109.44 2.65 +VO3 O1 V1 O3 109.44 2.65 +VO3 O30 V1 O0 109.44 2.65 +VO3 O30 V1 O3 109.44 2.65 +VO3 O0 V1 O3 109.44 2.65 +VO3 O2 V2 O3 109.44 2.65 +VO3 O2 V2 O4 109.44 2.65 +VO3 O2 V2 O6 109.44 2.65 +VO3 O3 V2 O4 109.44 2.65 +VO3 O3 V2 O6 109.44 2.65 +VO3 O4 V2 O6 109.44 2.65 +VO3 O6 V3 O8 109.44 2.65 +VO3 O6 V3 O5 109.44 2.65 +VO3 O6 V3 O7 109.44 2.65 +VO3 O8 V3 O5 109.44 2.65 +VO3 O8 V3 O7 109.44 2.65 +VO3 O5 V3 O7 109.44 2.65 +VO3 O10 V4 O00 109.44 2.65 +VO3 O10 V4 O8 109.44 2.65 +VO3 O10 V4 O11 109.44 2.65 +VO3 O00 V4 O8 109.44 2.65 +VO3 O00 V4 O11 109.44 2.65 +VO3 O8 V4 O11 109.44 2.65 diff --git a/v/VO4.cif b/v/VO4.cif index 9c037e757c..7efe080ce5 100644 --- a/v/VO4.cif +++ b/v/VO4.cif @@ -13,17 +13,18 @@ data_comp_VO4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VO4 V V V 0.00 19.650 13.666 1.380 -VO4 O1 O O -2.00 20.274 13.149 -0.034 -VO4 O2 O O -2.00 19.006 12.402 2.184 -VO4 O3 O O -2.00 20.830 14.338 2.281 -VO4 O4 O O -2.00 18.490 14.773 1.090 +VO4 V V V V 0.00 19.650 13.666 1.380 +VO4 O1 O1 O O -2.00 20.274 13.148 -0.034 +VO4 O2 O2 O O -1 19.006 12.402 2.184 +VO4 O3 O3 O O -1 20.830 14.338 2.281 +VO4 O4 O4 O O -1 18.490 14.773 1.090 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VO4 acedrg 302 'dictionary generator' +VO4 acedrg 311 'dictionary generator' VO4 'acedrg_database' 12 'data source' VO4 rdkit 2019.09.1 'Chemoinformatics tool' -VO4 servalcat 0.4.92 'optimization tool' -VO4 metalCoord 0.1.51 'metal coordination analysis' +VO4 metalCoord 0.1.63 'metal coordination analysis' +VO4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VO4 O1 V O2 109.435 2.647 -VO4 O1 V O3 109.435 2.647 -VO4 O1 V O4 109.435 2.647 -VO4 O2 V O3 109.435 2.647 -VO4 O2 V O4 109.435 2.647 -VO4 O3 V O4 109.435 2.647 +VO4 O1 V O2 109.44 2.65 +VO4 O1 V O3 109.44 2.65 +VO4 O1 V O4 109.44 2.65 +VO4 O2 V O3 109.44 2.65 +VO4 O2 V O4 109.44 2.65 +VO4 O3 V O4 109.44 2.65 diff --git a/v/VOV.cif b/v/VOV.cif index e602420b14..443cd53b90 100644 --- a/v/VOV.cif +++ b/v/VOV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VOV VOV "harderoheme (III)" NON-POLYMER 76 45 . data_comp_VOV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,83 +20,83 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VOV FE FE FE FE 2.00 -17.764 17.469 125.692 -VOV C06 C06 C C1 0 -20.614 18.771 124.646 -VOV C07 C07 C CR5 0 -19.517 19.084 123.829 -VOV C08 C08 C CR5 0 -19.474 19.875 122.704 -VOV C09 C09 C CR5 0 -18.176 19.912 122.278 -VOV C10 C10 C CR5 0 -17.434 19.169 123.175 -VOV C11 C11 C CH3 0 -20.631 20.571 122.035 -VOV C12 C12 C CH2 0 -17.647 20.644 121.069 -VOV C13 C13 C CH2 0 -17.233 22.092 121.318 -VOV C14 C14 C C 0 -15.955 22.268 122.133 -VOV C17 C17 C C1 0 -16.063 18.888 123.142 -VOV C18 C18 C CR5 0 -15.395 17.847 123.795 -VOV C19 C19 C CR5 0 -14.244 17.196 123.422 -VOV C20 C20 C CR5 0 -14.012 16.221 124.352 -VOV C21 C21 C CR5 0 -15.043 16.275 125.267 -VOV C22 C22 C CH3 0 -13.387 17.494 122.219 -VOV C23 C23 C CH2 0 -12.852 15.259 124.380 -VOV C24 C24 C CH2 0 -11.659 15.751 125.195 -VOV C25 C25 C C 0 -10.377 14.952 124.985 -VOV C28 C28 C C1 0 -15.222 15.509 126.423 -VOV C29 C29 C CR5 0 -16.014 15.840 127.526 -VOV C30 C30 C CR5 0 -15.809 15.521 128.853 -VOV C31 C31 C CR5 0 -16.822 16.099 129.568 -VOV C32 C32 C CR5 0 -17.599 16.799 128.677 -VOV C33 C33 C CH3 0 -17.021 16.004 131.059 -VOV C34 C34 C CH2 0 -14.691 14.669 129.398 -VOV C35 C35 C CH2 0 -15.008 13.179 129.507 -VOV C36 C36 C C 0 -14.780 12.378 128.228 -VOV C39 C39 C C1 0 -18.767 17.534 128.915 -VOV C40 C40 C CR5 0 -19.727 17.921 127.973 -VOV C41 C41 C CR5 0 -21.093 18.080 128.169 -VOV C42 C42 C CR5 0 -21.675 18.401 126.924 -VOV C43 C43 C CR5 0 -20.614 18.442 126.020 -VOV C44 C44 C CH3 0 -21.847 17.902 129.460 -VOV C45 C45 C C1 0 -23.114 18.702 126.727 -VOV C46 C46 C C2 0 -23.895 18.564 125.684 -VOV N02 N02 N NRD5 -1 -18.260 18.664 124.127 -VOV N03 N03 N NRD5 0 -15.894 17.272 124.919 -VOV N04 N04 N NRD5 -1 -17.097 16.646 127.424 -VOV N05 N05 N NRD5 0 -19.425 18.117 126.666 -VOV O15 O15 O OC -1 -14.862 22.122 121.547 -VOV O16 O16 O O 0 -16.066 22.550 123.345 -VOV O26 O26 O OC -1 -10.169 13.971 125.730 -VOV O27 O27 O O 0 -9.600 15.318 124.078 -VOV O37 O37 O O 0 -15.773 12.099 127.524 -VOV O38 O38 O OC -1 -13.609 12.042 127.950 -VOV H061 H061 H H 0 -21.467 18.914 124.266 -VOV H112 H112 H H 0 -21.473 20.232 122.377 -VOV H111 H111 H H 0 -20.601 20.413 121.077 -VOV H113 H113 H H 0 -20.578 21.526 122.204 -VOV H122 H122 H H 0 -16.872 20.158 120.713 -VOV H121 H121 H H 0 -18.322 20.630 120.355 -VOV H132 H132 H H 0 -17.968 22.554 121.785 -VOV H131 H131 H H 0 -17.112 22.538 120.449 -VOV H171 H171 H H 0 -15.555 19.377 122.511 -VOV H222 H222 H H 0 -12.449 17.380 122.443 -VOV H223 H223 H H 0 -13.527 18.408 121.927 -VOV H221 H221 H H 0 -13.619 16.889 121.496 -VOV H232 H232 H H 0 -12.552 15.072 123.464 -VOV H231 H231 H H 0 -13.151 14.400 124.751 -VOV H242 H242 H H 0 -11.895 15.721 126.151 -VOV H241 H241 H H 0 -11.484 16.692 124.963 -VOV H281 H281 H H 0 -14.646 14.766 126.533 -VOV H331 H331 H H 0 -16.776 15.118 131.371 -VOV H332 H332 H H 0 -17.952 16.164 131.281 -VOV H333 H333 H H 0 -16.468 16.666 131.503 -VOV H341 H341 H H 0 -14.431 14.998 130.286 -VOV H342 H342 H H 0 -13.897 14.776 128.829 -VOV H352 H352 H H 0 -15.949 13.075 129.777 -VOV H351 H351 H H 0 -14.452 12.791 130.221 -VOV H391 H391 H H 0 -19.000 17.670 129.822 -VOV H441 H441 H H 0 -21.347 17.327 130.061 -VOV H442 H442 H H 0 -22.710 17.495 129.285 -VOV H443 H443 H H 0 -21.980 18.767 129.880 -VOV H451 H451 H H 0 -23.588 18.961 127.502 -VOV H462 H462 H H 0 -24.806 18.797 125.745 -VOV H461 H461 H H 0 -23.546 18.244 124.869 +VOV FE FE FE FE 2.00 -17.745 17.518 125.750 +VOV C06 C06 C C1 0 -20.447 19.473 125.039 +VOV C07 C07 C CR5 0 -19.441 19.481 124.067 +VOV C08 C08 C CR5 0 -19.457 20.145 122.862 +VOV C09 C09 C CR5 0 -18.275 19.875 122.232 +VOV C10 C10 C CR5 0 -17.553 19.040 123.067 +VOV C11 C11 C CH3 0 -20.561 21.027 122.332 +VOV C12 C12 C CH2 0 -17.838 20.396 120.884 +VOV C13 C13 C CH2 0 -17.170 21.770 120.895 +VOV C14 C14 C C 0 -16.006 21.931 121.870 +VOV C17 C17 C C1 0 -16.283 18.500 122.835 +VOV C18 C18 C CR5 0 -15.508 17.642 123.622 +VOV C19 C19 C CR5 0 -14.278 17.110 123.311 +VOV C20 C20 C CR5 0 -13.897 16.327 124.362 +VOV C21 C21 C CR5 0 -14.898 16.407 125.312 +VOV C22 C22 C CH3 0 -13.493 17.321 122.041 +VOV C23 C23 C CH2 0 -12.617 15.538 124.476 +VOV C24 C24 C CH2 0 -11.483 16.289 125.169 +VOV C25 C25 C C 0 -10.134 15.578 125.127 +VOV C28 C28 C C1 0 -14.929 15.776 126.559 +VOV C29 C29 C CR5 0 -15.900 15.827 127.562 +VOV C30 C30 C CR5 0 -15.834 15.251 128.818 +VOV C31 C31 C CR5 0 -17.000 15.556 129.458 +VOV C32 C32 C CR5 0 -17.753 16.320 128.599 +VOV C33 C33 C CH3 0 -17.372 15.133 130.858 +VOV C34 C34 C CH2 0 -14.695 14.430 129.373 +VOV C35 C35 C CH2 0 -14.741 12.918 129.154 +VOV C36 C36 C C 0 -15.945 12.351 128.404 +VOV C39 C39 C C1 0 -19.020 16.863 128.837 +VOV C40 C40 C CR5 0 -19.834 17.661 128.023 +VOV C41 C41 C CR5 0 -21.121 18.114 128.314 +VOV C42 C42 C CR5 0 -21.560 18.901 127.219 +VOV C43 C43 C CR5 0 -20.510 18.845 126.301 +VOV C44 C44 C CH3 0 -21.902 17.840 129.571 +VOV C45 C45 C C1 0 -22.859 19.606 126.986 +VOV C46 C46 C C2 0 -23.878 19.955 127.742 +VOV N02 N02 N NRD5 -1 -18.273 18.792 124.196 +VOV N03 N03 N NRD5 1 -15.896 17.212 124.855 +VOV N04 N04 N NRD5 -1 -17.078 16.495 127.430 +VOV N05 N05 N NRD5 1 -19.449 18.092 126.794 +VOV O15 O15 O OC -1 -14.904 21.439 121.551 +VOV O16 O16 O O 0 -16.215 22.547 122.936 +VOV O26 O26 O OC -1 -9.927 14.666 125.955 +VOV O27 O27 O O 0 -9.305 15.943 124.266 +VOV O37 O37 O O 0 -17.005 12.184 129.043 +VOV O38 O38 O OC -1 -15.810 12.084 127.192 +VOV H061 H061 H H 0 -21.210 19.986 124.823 +VOV H112 H112 H H 0 -21.418 20.737 122.682 +VOV H111 H111 H H 0 -20.596 20.977 121.364 +VOV H113 H113 H H 0 -20.400 21.946 122.600 +VOV H122 H122 H H 0 -17.218 19.756 120.473 +VOV H121 H121 H H 0 -18.611 20.431 120.280 +VOV H132 H132 H H 0 -17.852 22.448 121.111 +VOV H131 H131 H H 0 -16.842 21.965 119.987 +VOV H171 H171 H H 0 -15.880 18.766 122.023 +VOV H222 H222 H H 0 -12.541 17.263 122.222 +VOV H223 H223 H H 0 -13.682 18.200 121.675 +VOV H221 H221 H H 0 -13.738 16.643 121.391 +VOV H232 H232 H H 0 -12.313 15.266 123.583 +VOV H231 H231 H H 0 -12.789 14.707 124.970 +VOV H242 H242 H H 0 -11.730 16.437 126.111 +VOV H241 H241 H H 0 -11.385 17.174 124.747 +VOV H281 H281 H H 0 -14.187 15.221 126.747 +VOV H331 H331 H H 0 -16.958 14.282 131.072 +VOV H332 H332 H H 0 -18.334 15.034 130.931 +VOV H333 H333 H H 0 -17.070 15.805 131.490 +VOV H341 H341 H H 0 -14.621 14.595 130.338 +VOV H342 H342 H H 0 -13.851 14.764 128.998 +VOV H352 H352 H H 0 -14.700 12.480 130.035 +VOV H351 H351 H H 0 -13.928 12.654 128.665 +VOV H391 H391 H H 0 -19.377 16.676 129.692 +VOV H441 H441 H H 0 -21.635 16.990 129.954 +VOV H442 H442 H H 0 -22.849 17.801 129.366 +VOV H443 H443 H H 0 -21.741 18.549 130.215 +VOV H451 H451 H H 0 -23.024 19.848 126.089 +VOV H462 H462 H H 0 -24.628 20.372 127.351 +VOV H461 H461 H H 0 -23.852 19.817 128.673 loop_ _chem_comp_acedrg.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VOV N02 FE SING n 1.9 0.06 1.9 0.06 -VOV N03 FE SING n 1.9 0.06 1.9 0.06 -VOV FE N05 SING n 1.9 0.06 1.9 0.06 -VOV FE N04 SING n 1.9 0.06 1.9 0.06 +VOV N02 FE SINGLE n 1.9 0.06 1.9 0.06 +VOV N03 FE SINGLE n 1.9 0.06 1.9 0.06 +VOV FE N05 SINGLE n 1.9 0.06 1.9 0.06 +VOV FE N04 SINGLE n 1.9 0.06 1.9 0.06 VOV C12 C13 SINGLE n 1.526 0.0100 1.526 0.0100 VOV C09 C12 SINGLE n 1.502 0.0100 1.502 0.0100 VOV C13 C14 SINGLE n 1.526 0.0100 1.526 0.0100 @@ -282,151 +281,159 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VOV C07 C06 C43 124.237 3.00 -VOV C07 C06 H061 117.882 3.00 -VOV C43 C06 H061 117.882 3.00 -VOV C08 C07 N02 108.743 1.50 -VOV C08 C07 C06 128.506 3.00 -VOV N02 C07 C06 122.751 3.00 -VOV C11 C08 C09 124.744 3.00 -VOV C11 C08 C07 126.624 1.50 -VOV C09 C08 C07 108.632 3.00 -VOV C12 C09 C08 125.990 1.50 -VOV C12 C09 C10 125.377 3.00 -VOV C08 C09 C10 108.632 3.00 -VOV C09 C10 C17 128.506 3.00 -VOV C09 C10 N02 108.743 1.50 -VOV C17 C10 N02 122.751 3.00 -VOV C08 C11 H112 109.572 1.50 -VOV C08 C11 H111 109.572 1.50 -VOV C08 C11 H113 109.572 1.50 -VOV H112 C11 H111 109.322 1.87 -VOV H112 C11 H113 109.322 1.87 -VOV H111 C11 H113 109.322 1.87 -VOV C13 C12 C09 113.932 3.00 -VOV C13 C12 H122 108.631 1.50 -VOV C13 C12 H121 108.631 1.50 -VOV C09 C12 H122 109.001 1.50 -VOV C09 C12 H121 109.001 1.50 -VOV H122 C12 H121 107.419 2.31 -VOV C12 C13 C14 114.716 3.00 -VOV C12 C13 H132 108.790 1.50 -VOV C12 C13 H131 108.790 1.50 -VOV C14 C13 H132 108.586 1.50 -VOV C14 C13 H131 108.586 1.50 -VOV H132 C13 H131 107.505 1.50 -VOV C13 C14 O16 117.968 3.00 -VOV C13 C14 O15 117.968 3.00 -VOV O16 C14 O15 124.063 1.82 -VOV C10 C17 C18 124.237 3.00 -VOV C10 C17 H171 117.882 3.00 -VOV C18 C17 H171 117.882 3.00 -VOV C17 C18 C19 128.506 3.00 -VOV C17 C18 N03 122.751 3.00 -VOV C19 C18 N03 108.743 1.50 -VOV C22 C19 C18 126.624 1.50 -VOV C22 C19 C20 124.744 3.00 -VOV C18 C19 C20 108.632 3.00 -VOV C19 C20 C23 125.990 1.50 -VOV C19 C20 C21 108.632 3.00 -VOV C23 C20 C21 125.377 3.00 -VOV C20 C21 N03 108.743 1.50 -VOV C20 C21 C28 128.506 3.00 -VOV N03 C21 C28 122.751 3.00 -VOV C19 C22 H222 109.572 1.50 -VOV C19 C22 H223 109.572 1.50 -VOV C19 C22 H221 109.572 1.50 -VOV H222 C22 H223 109.322 1.87 -VOV H222 C22 H221 109.322 1.87 -VOV H223 C22 H221 109.322 1.87 -VOV C20 C23 C24 113.932 3.00 -VOV C20 C23 H232 109.001 1.50 -VOV C20 C23 H231 109.001 1.50 -VOV C24 C23 H232 108.631 1.50 -VOV C24 C23 H231 108.631 1.50 -VOV H232 C23 H231 107.419 2.31 -VOV C23 C24 C25 114.716 3.00 -VOV C23 C24 H242 108.790 1.50 -VOV C23 C24 H241 108.790 1.50 -VOV C25 C24 H242 108.586 1.50 -VOV C25 C24 H241 108.586 1.50 -VOV H242 C24 H241 107.505 1.50 -VOV O27 C25 C24 117.968 3.00 -VOV O27 C25 O26 124.063 1.82 -VOV C24 C25 O26 117.968 3.00 -VOV C21 C28 C29 124.237 3.00 -VOV C21 C28 H281 117.882 3.00 -VOV C29 C28 H281 117.882 3.00 -VOV C28 C29 N04 122.751 3.00 -VOV C28 C29 C30 128.506 3.00 -VOV N04 C29 C30 108.743 1.50 -VOV C29 C30 C34 125.377 3.00 -VOV C29 C30 C31 108.632 3.00 -VOV C34 C30 C31 125.990 1.50 -VOV C32 C31 C30 108.632 3.00 -VOV C32 C31 C33 126.624 1.50 -VOV C30 C31 C33 124.744 3.00 -VOV N04 C32 C39 122.751 3.00 -VOV N04 C32 C31 108.743 1.50 -VOV C39 C32 C31 128.506 3.00 -VOV C31 C33 H331 109.572 1.50 -VOV C31 C33 H332 109.572 1.50 -VOV C31 C33 H333 109.572 1.50 -VOV H331 C33 H332 109.322 1.87 -VOV H331 C33 H333 109.322 1.87 -VOV H332 C33 H333 109.322 1.87 -VOV C30 C34 C35 113.932 3.00 -VOV C30 C34 H341 109.001 1.50 -VOV C30 C34 H342 109.001 1.50 -VOV C35 C34 H341 108.631 1.50 -VOV C35 C34 H342 108.631 1.50 -VOV H341 C34 H342 107.419 2.31 -VOV C34 C35 C36 114.716 3.00 -VOV C34 C35 H352 108.790 1.50 -VOV C34 C35 H351 108.790 1.50 -VOV C36 C35 H352 108.586 1.50 -VOV C36 C35 H351 108.586 1.50 -VOV H352 C35 H351 107.505 1.50 -VOV O37 C36 O38 124.063 1.82 -VOV O37 C36 C35 117.968 3.00 -VOV O38 C36 C35 117.968 3.00 -VOV C40 C39 C32 124.237 3.00 -VOV C40 C39 H391 117.882 3.00 -VOV C32 C39 H391 117.882 3.00 -VOV N05 C40 C41 109.291 1.50 -VOV N05 C40 C39 122.477 3.00 -VOV C41 C40 C39 128.232 3.00 -VOV C42 C41 C40 108.186 3.00 -VOV C42 C41 C44 125.036 3.00 -VOV C40 C41 C44 126.778 1.50 -VOV C43 C42 C45 126.798 3.00 -VOV C43 C42 C41 107.432 3.00 -VOV C45 C42 C41 125.770 3.00 -VOV C06 C43 N05 121.757 3.00 -VOV C06 C43 C42 128.949 3.00 -VOV N05 C43 C42 109.294 2.29 -VOV C41 C44 H441 109.572 1.50 -VOV C41 C44 H442 109.572 1.50 -VOV C41 C44 H443 109.572 1.50 -VOV H441 C44 H442 109.322 1.87 -VOV H441 C44 H443 109.322 1.87 -VOV H442 C44 H443 109.322 1.87 -VOV C46 C45 C42 127.109 3.00 -VOV C46 C45 H451 116.872 2.59 -VOV C42 C45 H451 116.019 1.61 -VOV C45 C46 H462 119.970 1.50 -VOV C45 C46 H461 119.970 1.50 -VOV H462 C46 H461 120.061 1.50 -VOV C10 N02 C07 105.249 3.00 -VOV C18 N03 C21 105.249 3.00 -VOV C29 N04 C32 105.249 3.00 -VOV C43 N05 C40 105.796 3.00 -VOV N03 FE N04 90.000 6.000 -VOV N03 FE N02 90.000 6.000 -VOV N03 FE N05 180.000 6.000 -VOV N04 FE N02 180.000 6.000 -VOV N04 FE N05 90.000 6.000 -VOV N02 FE N05 90.000 6.000 +VOV FE N02 C10 127.3755 5.0 +VOV FE N02 C07 127.3755 5.0 +VOV FE N03 C18 127.3755 5.0 +VOV FE N03 C21 127.3755 5.0 +VOV FE N05 C43 127.1020 5.0 +VOV FE N05 C40 127.1020 5.0 +VOV FE N04 C29 127.3755 5.0 +VOV FE N04 C32 127.3755 5.0 +VOV C07 C06 C43 124.237 3.00 +VOV C07 C06 H061 117.882 3.00 +VOV C43 C06 H061 117.882 3.00 +VOV C08 C07 N02 108.743 1.50 +VOV C08 C07 C06 128.506 3.00 +VOV N02 C07 C06 122.751 3.00 +VOV C11 C08 C09 124.744 3.00 +VOV C11 C08 C07 126.624 1.50 +VOV C09 C08 C07 108.632 3.00 +VOV C12 C09 C08 125.990 1.50 +VOV C12 C09 C10 125.377 3.00 +VOV C08 C09 C10 108.632 3.00 +VOV C09 C10 C17 128.506 3.00 +VOV C09 C10 N02 108.743 1.50 +VOV C17 C10 N02 122.751 3.00 +VOV C08 C11 H112 109.572 1.50 +VOV C08 C11 H111 109.572 1.50 +VOV C08 C11 H113 109.572 1.50 +VOV H112 C11 H111 109.322 1.87 +VOV H112 C11 H113 109.322 1.87 +VOV H111 C11 H113 109.322 1.87 +VOV C13 C12 C09 113.932 3.00 +VOV C13 C12 H122 108.631 1.50 +VOV C13 C12 H121 108.631 1.50 +VOV C09 C12 H122 109.001 1.50 +VOV C09 C12 H121 109.001 1.50 +VOV H122 C12 H121 107.419 2.31 +VOV C12 C13 C14 114.716 3.00 +VOV C12 C13 H132 108.790 1.50 +VOV C12 C13 H131 108.790 1.50 +VOV C14 C13 H132 108.586 1.50 +VOV C14 C13 H131 108.586 1.50 +VOV H132 C13 H131 107.505 1.50 +VOV C13 C14 O16 117.968 3.00 +VOV C13 C14 O15 117.968 3.00 +VOV O16 C14 O15 124.063 1.82 +VOV C10 C17 C18 124.237 3.00 +VOV C10 C17 H171 117.882 3.00 +VOV C18 C17 H171 117.882 3.00 +VOV C17 C18 C19 128.506 3.00 +VOV C17 C18 N03 122.751 3.00 +VOV C19 C18 N03 108.743 1.50 +VOV C22 C19 C18 126.624 1.50 +VOV C22 C19 C20 124.744 3.00 +VOV C18 C19 C20 108.632 3.00 +VOV C19 C20 C23 125.990 1.50 +VOV C19 C20 C21 108.632 3.00 +VOV C23 C20 C21 125.377 3.00 +VOV C20 C21 N03 108.743 1.50 +VOV C20 C21 C28 128.506 3.00 +VOV N03 C21 C28 122.751 3.00 +VOV C19 C22 H222 109.572 1.50 +VOV C19 C22 H223 109.572 1.50 +VOV C19 C22 H221 109.572 1.50 +VOV H222 C22 H223 109.322 1.87 +VOV H222 C22 H221 109.322 1.87 +VOV H223 C22 H221 109.322 1.87 +VOV C20 C23 C24 113.932 3.00 +VOV C20 C23 H232 109.001 1.50 +VOV C20 C23 H231 109.001 1.50 +VOV C24 C23 H232 108.631 1.50 +VOV C24 C23 H231 108.631 1.50 +VOV H232 C23 H231 107.419 2.31 +VOV C23 C24 C25 114.716 3.00 +VOV C23 C24 H242 108.790 1.50 +VOV C23 C24 H241 108.790 1.50 +VOV C25 C24 H242 108.586 1.50 +VOV C25 C24 H241 108.586 1.50 +VOV H242 C24 H241 107.505 1.50 +VOV O27 C25 C24 117.968 3.00 +VOV O27 C25 O26 124.063 1.82 +VOV C24 C25 O26 117.968 3.00 +VOV C21 C28 C29 124.237 3.00 +VOV C21 C28 H281 117.882 3.00 +VOV C29 C28 H281 117.882 3.00 +VOV C28 C29 N04 122.751 3.00 +VOV C28 C29 C30 128.506 3.00 +VOV N04 C29 C30 108.743 1.50 +VOV C29 C30 C34 125.377 3.00 +VOV C29 C30 C31 108.632 3.00 +VOV C34 C30 C31 125.990 1.50 +VOV C32 C31 C30 108.632 3.00 +VOV C32 C31 C33 126.624 1.50 +VOV C30 C31 C33 124.744 3.00 +VOV N04 C32 C39 122.751 3.00 +VOV N04 C32 C31 108.743 1.50 +VOV C39 C32 C31 128.506 3.00 +VOV C31 C33 H331 109.572 1.50 +VOV C31 C33 H332 109.572 1.50 +VOV C31 C33 H333 109.572 1.50 +VOV H331 C33 H332 109.322 1.87 +VOV H331 C33 H333 109.322 1.87 +VOV H332 C33 H333 109.322 1.87 +VOV C30 C34 C35 113.932 3.00 +VOV C30 C34 H341 109.001 1.50 +VOV C30 C34 H342 109.001 1.50 +VOV C35 C34 H341 108.631 1.50 +VOV C35 C34 H342 108.631 1.50 +VOV H341 C34 H342 107.419 2.31 +VOV C34 C35 C36 114.716 3.00 +VOV C34 C35 H352 108.790 1.50 +VOV C34 C35 H351 108.790 1.50 +VOV C36 C35 H352 108.586 1.50 +VOV C36 C35 H351 108.586 1.50 +VOV H352 C35 H351 107.505 1.50 +VOV O37 C36 O38 124.063 1.82 +VOV O37 C36 C35 117.968 3.00 +VOV O38 C36 C35 117.968 3.00 +VOV C40 C39 C32 124.237 3.00 +VOV C40 C39 H391 117.882 3.00 +VOV C32 C39 H391 117.882 3.00 +VOV N05 C40 C41 109.291 1.50 +VOV N05 C40 C39 122.477 3.00 +VOV C41 C40 C39 128.232 3.00 +VOV C42 C41 C40 108.186 3.00 +VOV C42 C41 C44 125.036 3.00 +VOV C40 C41 C44 126.778 1.50 +VOV C43 C42 C45 126.798 3.00 +VOV C43 C42 C41 107.432 3.00 +VOV C45 C42 C41 125.770 3.00 +VOV C06 C43 N05 121.757 3.00 +VOV C06 C43 C42 128.949 3.00 +VOV N05 C43 C42 109.294 2.29 +VOV C41 C44 H441 109.572 1.50 +VOV C41 C44 H442 109.572 1.50 +VOV C41 C44 H443 109.572 1.50 +VOV H441 C44 H442 109.322 1.87 +VOV H441 C44 H443 109.322 1.87 +VOV H442 C44 H443 109.322 1.87 +VOV C46 C45 C42 127.109 3.00 +VOV C46 C45 H451 116.872 2.59 +VOV C42 C45 H451 116.019 1.61 +VOV C45 C46 H462 119.970 1.50 +VOV C45 C46 H461 119.970 1.50 +VOV H462 C46 H461 120.061 1.50 +VOV C10 N02 C07 105.249 3.00 +VOV C18 N03 C21 105.249 3.00 +VOV C29 N04 C32 105.249 3.00 +VOV C43 N05 C40 105.796 3.00 +VOV N02 FE N03 87.8 5.52 +VOV N02 FE N04 157.26 7.8 +VOV N02 FE N05 87.8 5.52 +VOV N03 FE N04 87.8 5.52 +VOV N03 FE N05 157.26 7.8 +VOV N04 FE N05 87.8 5.52 loop_ _chem_comp_tor.comp_id @@ -438,77 +445,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VOV sp2_sp2_65 C43 C06 C07 C08 180.000 5.0 2 -VOV sp2_sp2_68 H061 C06 C07 N02 180.000 5.0 2 -VOV sp2_sp2_69 C07 C06 C43 C42 180.000 5.0 2 -VOV sp2_sp2_72 H061 C06 C43 N05 180.000 5.0 2 -VOV const_15 N03 C18 C19 C20 0.000 0.0 1 -VOV const_18 C17 C18 C19 C22 0.000 0.0 1 -VOV const_61 C19 C18 N03 C21 0.000 0.0 1 -VOV const_19 C18 C19 C20 C21 0.000 0.0 1 -VOV const_22 C22 C19 C20 C23 0.000 0.0 1 -VOV sp2_sp3_13 C18 C19 C22 H222 150.000 20.0 6 -VOV const_23 C19 C20 C21 N03 0.000 0.0 1 -VOV const_26 C23 C20 C21 C28 0.000 0.0 1 -VOV sp2_sp3_26 C19 C20 C23 C24 -90.000 20.0 6 -VOV sp2_sp2_73 C20 C21 C28 C29 180.000 5.0 2 -VOV sp2_sp2_76 N03 C21 C28 H281 180.000 5.0 2 -VOV const_27 C20 C21 N03 C18 0.000 0.0 1 -VOV sp3_sp3_10 C20 C23 C24 C25 180.000 10.0 3 -VOV sp2_sp3_32 O27 C25 C24 C23 120.000 20.0 6 -VOV sp2_sp2_81 C21 C28 C29 C30 180.000 5.0 2 -VOV sp2_sp2_84 H281 C28 C29 N04 180.000 5.0 2 -VOV const_89 N04 C29 C30 C31 0.000 0.0 1 -VOV const_92 C28 C29 C30 C34 0.000 0.0 1 -VOV const_29 C30 C29 N04 C32 0.000 0.0 1 -VOV const_sp2_sp2_1 N02 C07 C08 C09 0.000 0.0 1 -VOV const_sp2_sp2_4 C06 C07 C08 C11 0.000 0.0 1 -VOV const_63 C08 C07 N02 C10 0.000 0.0 1 -VOV const_37 C29 C30 C31 C32 0.000 0.0 1 -VOV const_40 C34 C30 C31 C33 0.000 0.0 1 -VOV sp2_sp3_44 C29 C30 C34 C35 -90.000 20.0 6 -VOV const_33 C30 C31 C32 N04 0.000 0.0 1 -VOV const_36 C33 C31 C32 C39 0.000 0.0 1 -VOV sp2_sp3_55 C32 C31 C33 H331 150.000 20.0 6 -VOV sp2_sp2_101 C31 C32 C39 C40 180.000 5.0 2 -VOV sp2_sp2_104 N04 C32 C39 H391 180.000 5.0 2 -VOV const_31 C31 C32 N04 C29 0.000 0.0 1 -VOV sp3_sp3_19 C30 C34 C35 C36 180.000 10.0 3 -VOV sp2_sp3_50 O37 C36 C35 C34 120.000 20.0 6 -VOV sp2_sp2_97 C32 C39 C40 C41 180.000 5.0 2 -VOV sp2_sp2_100 H391 C39 C40 N05 180.000 5.0 2 -VOV const_93 N05 C40 C41 C42 0.000 0.0 1 -VOV const_96 C39 C40 C41 C44 0.000 0.0 1 -VOV const_41 C41 C40 N05 C43 0.000 0.0 1 -VOV const_49 C40 C41 C42 C43 0.000 0.0 1 -VOV const_52 C44 C41 C42 C45 0.000 0.0 1 -VOV sp2_sp3_37 C42 C41 C44 H441 150.000 20.0 6 -VOV const_sp2_sp2_5 C07 C08 C09 C10 0.000 0.0 1 -VOV const_sp2_sp2_8 C11 C08 C09 C12 0.000 0.0 1 -VOV sp2_sp3_19 C09 C08 C11 H112 150.000 20.0 6 -VOV const_45 C41 C42 C43 N05 0.000 0.0 1 -VOV const_48 C45 C42 C43 C06 0.000 0.0 1 -VOV sp2_sp2_85 C43 C42 C45 C46 180.000 5.0 2 -VOV sp2_sp2_88 C41 C42 C45 H451 180.000 5.0 2 -VOV const_43 C42 C43 N05 C40 0.000 0.0 1 -VOV sp2_sp2_77 C42 C45 C46 H462 180.000 5.0 2 -VOV sp2_sp2_80 H451 C45 C46 H461 180.000 5.0 2 -VOV const_sp2_sp2_9 C08 C09 C10 N02 0.000 0.0 1 -VOV const_12 C12 C09 C10 C17 0.000 0.0 1 -VOV sp2_sp3_2 C08 C09 C12 C13 -90.000 20.0 6 -VOV const_13 C09 C10 N02 C07 0.000 0.0 1 -VOV sp2_sp2_53 C09 C10 C17 C18 180.000 5.0 2 -VOV sp2_sp2_56 N02 C10 C17 H171 180.000 5.0 2 -VOV sp3_sp3_1 C09 C12 C13 C14 180.000 10.0 3 -VOV sp2_sp3_8 O16 C14 C13 C12 120.000 20.0 6 -VOV sp2_sp2_57 C10 C17 C18 C19 180.000 5.0 2 -VOV sp2_sp2_60 H171 C17 C18 N03 180.000 5.0 2 +VOV sp2_sp2_1 C43 C06 C07 C08 180.000 5.0 2 +VOV sp2_sp2_2 C07 C06 C43 N05 0.000 5.0 2 +VOV const_0 C17 C18 C19 C22 0.000 0.0 1 +VOV const_1 C17 C18 N03 C21 180.000 0.0 1 +VOV const_2 C22 C19 C20 C23 0.000 0.0 1 +VOV sp2_sp3_1 C18 C19 C22 H222 150.000 20.0 6 +VOV const_3 C23 C20 C21 C28 0.000 0.0 1 +VOV sp2_sp3_2 C19 C20 C23 C24 -90.000 20.0 6 +VOV sp2_sp2_3 C20 C21 C28 C29 180.000 5.0 2 +VOV const_4 C28 C21 N03 C18 180.000 0.0 1 +VOV sp3_sp3_1 C20 C23 C24 C25 180.000 10.0 3 +VOV sp2_sp3_3 O27 C25 C24 C23 120.000 20.0 6 +VOV sp2_sp2_4 C21 C28 C29 N04 0.000 5.0 2 +VOV const_5 C28 C29 C30 C34 0.000 0.0 1 +VOV const_6 C28 C29 N04 C32 180.000 0.0 1 +VOV const_7 C06 C07 C08 C11 0.000 0.0 1 +VOV const_8 C06 C07 N02 C10 180.000 0.0 1 +VOV const_9 C34 C30 C31 C33 0.000 0.0 1 +VOV sp2_sp3_4 C29 C30 C34 C35 -90.000 20.0 6 +VOV const_10 C33 C31 C32 C39 0.000 0.0 1 +VOV sp2_sp3_5 C32 C31 C33 H331 150.000 20.0 6 +VOV sp2_sp2_5 N04 C32 C39 C40 0.000 5.0 2 +VOV const_11 C39 C32 N04 C29 180.000 0.0 1 +VOV sp3_sp3_2 C30 C34 C35 C36 180.000 10.0 3 +VOV sp2_sp3_6 O37 C36 C35 C34 120.000 20.0 6 +VOV sp2_sp2_6 C32 C39 C40 N05 0.000 5.0 2 +VOV const_12 C39 C40 C41 C44 0.000 0.0 1 +VOV const_13 C39 C40 N05 C43 180.000 0.0 1 +VOV const_14 C44 C41 C42 C45 0.000 0.0 1 +VOV sp2_sp3_7 C42 C41 C44 H441 150.000 20.0 6 +VOV const_15 C11 C08 C09 C12 0.000 0.0 1 +VOV sp2_sp3_8 C09 C08 C11 H112 150.000 20.0 6 +VOV const_16 C45 C42 C43 C06 0.000 0.0 1 +VOV sp2_sp2_7 C43 C42 C45 C46 180.000 5.0 2 +VOV const_17 C06 C43 N05 C40 180.000 0.0 1 +VOV sp2_sp2_8 C42 C45 C46 H462 180.000 5.0 2 +VOV const_18 C12 C09 C10 C17 0.000 0.0 1 +VOV sp2_sp3_9 C08 C09 C12 C13 -90.000 20.0 6 +VOV const_19 C17 C10 N02 C07 180.000 0.0 1 +VOV sp2_sp2_9 C09 C10 C17 C18 180.000 5.0 2 +VOV sp3_sp3_3 C09 C12 C13 C14 180.000 10.0 3 +VOV sp2_sp3_10 O16 C14 C13 C12 120.000 20.0 6 +VOV sp2_sp2_10 C10 C17 C18 C19 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +VOV plan-14 FE 0.060 +VOV plan-14 N02 0.060 +VOV plan-14 C10 0.060 +VOV plan-14 C07 0.060 +VOV plan-15 FE 0.060 +VOV plan-15 N03 0.060 +VOV plan-15 C18 0.060 +VOV plan-15 C21 0.060 +VOV plan-16 FE 0.060 +VOV plan-16 N05 0.060 +VOV plan-16 C43 0.060 +VOV plan-16 C40 0.060 +VOV plan-17 FE 0.060 +VOV plan-17 N04 0.060 +VOV plan-17 C29 0.060 +VOV plan-17 C32 0.060 VOV plan-1 C17 0.020 VOV plan-1 C18 0.020 VOV plan-1 C19 0.020 @@ -613,14 +614,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VOV acedrg 289 "dictionary generator" -VOV acedrg_database 12 "data source" -VOV rdkit 2019.09.1 "Chemoinformatics tool" -VOV servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VOV servalcat 0.4.62 'optimization tool' +VOV acedrg 311 'dictionary generator' +VOV 'acedrg_database' 12 'data source' +VOV rdkit 2019.09.1 'Chemoinformatics tool' +VOV servalcat 0.4.93 'optimization tool' +VOV metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VPC.cif b/v/VPC.cif index 66cfdca5b3..94a7162b87 100644 --- a/v/VPC.cif +++ b/v/VPC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VPC VPC "Phthalocyanine containing GA" NON-POLYMER 56 40 . data_comp_VPC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,63 +20,63 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VPC GA GA GA GA 2.00 65.107 -55.164 -8.712 -VPC C24 C24 C CR16 0 68.985 -51.192 -9.110 -VPC C23 C23 C CR16 0 70.329 -51.197 -9.421 -VPC C22 C22 C CR16 0 71.001 -52.382 -9.726 -VPC C21 C21 C CR16 0 70.349 -53.597 -9.729 -VPC C5 C5 C CR56 0 68.994 -53.597 -9.416 -VPC C6 C6 C CR56 0 68.324 -52.415 -9.112 -VPC C7 C7 C CR5 0 66.962 -52.796 -8.847 -VPC N3 N3 N N 0 65.979 -51.908 -8.508 -VPC C4 C4 C CR5 0 64.674 -52.221 -8.246 -VPC N1 N1 N NRD5 0 64.130 -53.441 -8.268 -VPC C1 C1 C CR56 0 63.674 -51.245 -7.901 -VPC C25 C25 C CR16 0 63.710 -49.864 -7.743 -VPC C26 C26 C CR16 0 62.532 -49.234 -7.398 -VPC C27 C27 C CR16 0 61.350 -49.953 -7.214 -VPC C28 C28 C CR16 0 61.310 -51.323 -7.368 -VPC C2 C2 C CR56 0 62.495 -51.962 -7.716 -VPC C3 C3 C CR5 0 62.833 -53.340 -7.959 -VPC N7 N7 N N 0 61.934 -54.366 -7.876 -VPC C16 C16 C CR5 0 62.210 -55.690 -8.082 -VPC N6 N6 N NRD5 -1 63.392 -56.212 -8.422 -VPC C13 C13 C CR56 0 61.231 -56.737 -7.957 -VPC C29 C29 C CR16 0 59.879 -56.738 -7.631 -VPC C30 C30 C CR16 0 59.234 -57.957 -7.605 -VPC C31 C31 C CR16 0 59.910 -59.144 -7.894 -VPC C32 C32 C CR16 0 61.251 -59.147 -8.217 -VPC C14 C14 C CR56 0 61.905 -57.920 -8.245 -VPC C15 C15 C CR5 0 63.262 -57.537 -8.531 -VPC N8 N8 N N 0 64.247 -58.427 -8.863 -VPC C12 C12 C CR5 0 65.548 -58.112 -9.139 -VPC N4 N4 N NRD5 0 66.090 -56.890 -9.131 -VPC C9 C9 C CR56 0 66.548 -59.087 -9.487 -VPC C17 C17 C CR16 0 66.514 -60.469 -9.634 -VPC C18 C18 C CR16 0 67.690 -61.099 -9.986 -VPC C19 C19 C CR16 0 68.869 -60.378 -10.187 -VPC C20 C20 C CR16 0 68.906 -59.007 -10.042 -VPC C10 C10 C CR56 0 67.723 -58.368 -9.688 -VPC C11 C11 C CR5 0 67.383 -56.990 -9.452 -VPC N5 N5 N N 0 68.279 -55.962 -9.551 -VPC C8 C8 C CR5 0 68.008 -54.641 -9.321 -VPC N2 N2 N NRD5 -1 66.826 -54.119 -8.982 -VPC H1 H1 H H 0 68.536 -50.389 -8.905 -VPC H2 H2 H H 0 70.805 -50.382 -9.427 -VPC H3 H3 H H 0 71.920 -52.350 -9.933 -VPC H4 H4 H H 0 70.808 -54.395 -9.936 -VPC H5 H5 H H 0 64.506 -49.374 -7.867 -VPC H6 H6 H H 0 62.525 -48.298 -7.285 -VPC H7 H7 H H 0 60.562 -49.491 -6.978 -VPC H8 H8 H H 0 60.509 -51.804 -7.243 -VPC H9 H9 H H 0 59.418 -55.939 -7.436 -VPC H10 H10 H H 0 58.317 -57.990 -7.388 -VPC H11 H11 H H 0 59.439 -59.961 -7.867 -VPC H12 H12 H H 0 61.703 -59.952 -8.411 -VPC H13 H13 H H 0 65.721 -60.961 -9.500 -VPC H14 H14 H H 0 67.699 -62.035 -10.094 -VPC H15 H15 H H 0 69.656 -60.839 -10.427 -VPC H16 H16 H H 0 69.705 -58.524 -10.179 +VPC GA GA GA GA 2.00 65.108 -55.170 -8.696 +VPC C24 C24 C CR16 0 68.972 -51.188 -9.133 +VPC C23 C23 C CR16 0 70.314 -51.189 -9.455 +VPC C22 C22 C CR16 0 70.987 -52.373 -9.762 +VPC C21 C21 C CR16 0 70.339 -53.591 -9.756 +VPC C5 C5 C CR56 0 68.986 -53.594 -9.432 +VPC C6 C6 C CR56 0 68.315 -52.414 -9.126 +VPC C7 C7 C CR5 0 66.957 -52.798 -8.848 +VPC N3 N3 N N 0 65.974 -51.911 -8.503 +VPC C4 C4 C CR5 0 64.672 -52.228 -8.230 +VPC N1 N1 N NRD5 1 64.130 -53.449 -8.250 +VPC C1 C1 C CR56 0 63.675 -51.255 -7.871 +VPC C25 C25 C CR16 0 63.710 -49.874 -7.710 +VPC C26 C26 C CR16 0 62.535 -49.247 -7.351 +VPC C27 C27 C CR16 0 61.355 -49.968 -7.157 +VPC C28 C28 C CR16 0 61.316 -51.338 -7.316 +VPC C2 C2 C CR56 0 62.498 -51.974 -7.678 +VPC C3 C3 C CR5 0 62.837 -53.350 -7.928 +VPC N7 N7 N N 0 61.939 -54.378 -7.839 +VPC C16 C16 C CR5 0 62.212 -55.699 -8.067 +VPC N6 N6 N NRD5 -1 63.394 -56.218 -8.414 +VPC C13 C13 C CR56 0 61.230 -56.745 -7.960 +VPC C29 C29 C CR16 0 59.878 -56.749 -7.636 +VPC C30 C30 C CR16 0 59.230 -57.966 -7.631 +VPC C31 C31 C CR16 0 59.903 -59.150 -7.937 +VPC C32 C32 C CR16 0 61.244 -59.151 -8.259 +VPC C14 C14 C CR56 0 61.902 -57.926 -8.266 +VPC C15 C15 C CR5 0 63.260 -57.541 -8.545 +VPC N8 N8 N N 0 64.243 -58.428 -8.889 +VPC C12 C12 C CR5 0 65.545 -58.112 -9.162 +VPC N4 N4 N NRD5 1 66.087 -56.890 -9.142 +VPC C9 C9 C CR56 0 66.542 -59.084 -9.521 +VPC C17 C17 C CR16 0 66.507 -60.465 -9.683 +VPC C18 C18 C CR16 0 67.682 -61.092 -10.041 +VPC C19 C19 C CR16 0 68.861 -60.371 -10.236 +VPC C20 C20 C CR16 0 68.901 -59.002 -10.077 +VPC C10 C10 C CR56 0 67.719 -58.365 -9.715 +VPC C11 C11 C CR5 0 67.380 -56.989 -9.465 +VPC N5 N5 N N 0 68.277 -55.961 -9.553 +VPC C8 C8 C CR5 0 68.004 -54.640 -9.326 +VPC N2 N2 N NRD5 -1 66.822 -54.122 -8.978 +VPC H1 H1 H H 0 68.522 -50.386 -8.927 +VPC H2 H2 H H 0 70.786 -50.374 -9.468 +VPC H3 H3 H H 0 71.904 -52.339 -9.978 +VPC H4 H4 H H 0 70.798 -54.388 -9.964 +VPC H5 H5 H H 0 64.504 -49.382 -7.840 +VPC H6 H6 H H 0 62.527 -48.311 -7.234 +VPC H7 H7 H H 0 60.569 -49.508 -6.912 +VPC H8 H8 H H 0 60.517 -51.820 -7.184 +VPC H9 H9 H H 0 59.419 -55.952 -7.428 +VPC H10 H10 H H 0 58.313 -58.000 -7.415 +VPC H11 H11 H H 0 59.430 -59.966 -7.924 +VPC H12 H12 H H 0 61.695 -59.953 -8.466 +VPC H13 H13 H H 0 65.713 -60.957 -9.553 +VPC H14 H14 H H 0 67.689 -62.028 -10.158 +VPC H15 H15 H H 0 69.648 -60.831 -10.481 +VPC H16 H16 H H 0 69.700 -58.519 -10.209 loop_ _chem_comp_acedrg.comp_id @@ -150,10 +149,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VPC N1 GA SING n 1.93 0.2 1.93 0.2 -VPC N6 GA SING n 1.93 0.2 1.93 0.2 -VPC N4 GA SING n 1.93 0.2 1.93 0.2 -VPC N2 GA SING n 1.93 0.2 1.93 0.2 +VPC N1 GA SINGLE n 1.93 0.2 1.93 0.2 +VPC N6 GA SINGLE n 1.93 0.2 1.93 0.2 +VPC N4 GA SINGLE n 1.93 0.2 1.93 0.2 +VPC N2 GA SINGLE n 1.93 0.2 1.93 0.2 VPC C24 C23 DOUBLE y 1.379 0.0113 1.379 0.0113 VPC C24 C6 SINGLE y 1.391 0.0106 1.391 0.0106 VPC C23 C22 SINGLE y 1.395 0.0120 1.395 0.0120 @@ -226,116 +225,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VPC C23 C24 C6 117.459 1.50 -VPC C23 C24 H1 121.048 1.50 -VPC C6 C24 H1 121.493 1.50 -VPC C24 C23 C22 121.275 1.50 -VPC C24 C23 H2 119.399 1.50 -VPC C22 C23 H2 119.322 1.50 -VPC C23 C22 C21 121.275 1.50 -VPC C23 C22 H3 119.322 1.50 -VPC C21 C22 H3 119.399 1.50 -VPC C22 C21 C5 117.459 1.50 -VPC C22 C21 H4 121.048 1.50 -VPC C5 C21 H4 121.493 1.50 -VPC C21 C5 C6 121.271 1.50 -VPC C21 C5 C8 131.832 3.00 -VPC C6 C5 C8 106.897 3.00 -VPC C24 C6 C5 121.271 1.50 -VPC C24 C6 C7 131.832 3.00 -VPC C5 C6 C7 106.897 3.00 -VPC C6 C7 N3 123.866 3.00 -VPC C6 C7 N2 109.941 1.50 -VPC N3 C7 N2 126.194 3.00 -VPC C7 N3 C4 123.123 3.00 -VPC N3 C4 N1 126.194 3.00 -VPC N3 C4 C1 123.866 3.00 -VPC N1 C4 C1 109.941 1.50 -VPC C4 N1 C3 106.324 3.00 -VPC C4 C1 C25 131.832 3.00 -VPC C4 C1 C2 106.897 3.00 -VPC C25 C1 C2 121.271 1.50 -VPC C1 C25 C26 117.459 1.50 -VPC C1 C25 H5 121.493 1.50 -VPC C26 C25 H5 121.048 1.50 -VPC C25 C26 C27 121.275 1.50 -VPC C25 C26 H6 119.399 1.50 -VPC C27 C26 H6 119.322 1.50 -VPC C26 C27 C28 121.275 1.50 -VPC C26 C27 H7 119.322 1.50 -VPC C28 C27 H7 119.399 1.50 -VPC C27 C28 C2 117.459 1.50 -VPC C27 C28 H8 121.048 1.50 -VPC C2 C28 H8 121.493 1.50 -VPC C1 C2 C28 121.271 1.50 -VPC C1 C2 C3 106.897 3.00 -VPC C28 C2 C3 131.832 3.00 -VPC N1 C3 C2 109.941 1.50 -VPC N1 C3 N7 126.194 3.00 -VPC C2 C3 N7 123.866 3.00 -VPC C3 N7 C16 123.123 3.00 -VPC N7 C16 N6 126.194 3.00 -VPC N7 C16 C13 123.866 3.00 -VPC N6 C16 C13 109.941 1.50 -VPC C16 N6 C15 106.324 3.00 -VPC C16 C13 C29 131.832 3.00 -VPC C16 C13 C14 106.897 3.00 -VPC C29 C13 C14 121.271 1.50 -VPC C13 C29 C30 117.459 1.50 -VPC C13 C29 H9 121.493 1.50 -VPC C30 C29 H9 121.048 1.50 -VPC C29 C30 C31 121.275 1.50 -VPC C29 C30 H10 119.399 1.50 -VPC C31 C30 H10 119.322 1.50 -VPC C30 C31 C32 121.275 1.50 -VPC C30 C31 H11 119.322 1.50 -VPC C32 C31 H11 119.399 1.50 -VPC C31 C32 C14 117.459 1.50 -VPC C31 C32 H12 121.048 1.50 -VPC C14 C32 H12 121.493 1.50 -VPC C13 C14 C32 121.271 1.50 -VPC C13 C14 C15 106.897 3.00 -VPC C32 C14 C15 131.832 3.00 -VPC N6 C15 C14 109.941 1.50 -VPC N6 C15 N8 126.194 3.00 -VPC C14 C15 N8 123.866 3.00 -VPC C15 N8 C12 123.123 3.00 -VPC N8 C12 N4 126.194 3.00 -VPC N8 C12 C9 123.866 3.00 -VPC N4 C12 C9 109.941 1.50 -VPC C12 N4 C11 106.324 3.00 -VPC C12 C9 C17 131.832 3.00 -VPC C12 C9 C10 106.897 3.00 -VPC C17 C9 C10 121.271 1.50 -VPC C9 C17 C18 117.459 1.50 -VPC C9 C17 H13 121.493 1.50 -VPC C18 C17 H13 121.048 1.50 -VPC C17 C18 C19 121.275 1.50 -VPC C17 C18 H14 119.399 1.50 -VPC C19 C18 H14 119.322 1.50 -VPC C18 C19 C20 121.275 1.50 -VPC C18 C19 H15 119.322 1.50 -VPC C20 C19 H15 119.399 1.50 -VPC C19 C20 C10 117.459 1.50 -VPC C19 C20 H16 121.048 1.50 -VPC C10 C20 H16 121.493 1.50 -VPC C9 C10 C20 121.271 1.50 -VPC C9 C10 C11 106.897 3.00 -VPC C20 C10 C11 131.832 3.00 -VPC N4 C11 C10 109.941 1.50 -VPC N4 C11 N5 126.194 3.00 -VPC C10 C11 N5 123.866 3.00 -VPC C11 N5 C8 123.123 3.00 -VPC C5 C8 N5 123.866 3.00 -VPC C5 C8 N2 109.941 1.50 -VPC N5 C8 N2 126.194 3.00 -VPC C7 N2 C8 106.324 3.00 -VPC N6 GA N4 90.0 5.0 -VPC N6 GA N1 90.0 5.0 -VPC N6 GA N2 180.0 5.0 -VPC N4 GA N1 180.0 5.0 -VPC N4 GA N2 90.0 5.0 -VPC N1 GA N2 90.0 5.0 +VPC GA N1 C4 126.8380 5.0 +VPC GA N1 C3 126.8380 5.0 +VPC GA N6 C16 126.8380 5.0 +VPC GA N6 C15 126.8380 5.0 +VPC GA N4 C12 126.8380 5.0 +VPC GA N4 C11 126.8380 5.0 +VPC GA N2 C7 126.8380 5.0 +VPC GA N2 C8 126.8380 5.0 +VPC C23 C24 C6 117.459 1.50 +VPC C23 C24 H1 121.048 1.50 +VPC C6 C24 H1 121.493 1.50 +VPC C24 C23 C22 121.275 1.50 +VPC C24 C23 H2 119.399 1.50 +VPC C22 C23 H2 119.322 1.50 +VPC C23 C22 C21 121.275 1.50 +VPC C23 C22 H3 119.322 1.50 +VPC C21 C22 H3 119.399 1.50 +VPC C22 C21 C5 117.459 1.50 +VPC C22 C21 H4 121.048 1.50 +VPC C5 C21 H4 121.493 1.50 +VPC C21 C5 C6 121.271 1.50 +VPC C21 C5 C8 131.832 3.00 +VPC C6 C5 C8 106.897 3.00 +VPC C24 C6 C5 121.271 1.50 +VPC C24 C6 C7 131.832 3.00 +VPC C5 C6 C7 106.897 3.00 +VPC C6 C7 N3 123.866 3.00 +VPC C6 C7 N2 109.941 1.50 +VPC N3 C7 N2 126.194 3.00 +VPC C7 N3 C4 123.123 3.00 +VPC N3 C4 N1 126.194 3.00 +VPC N3 C4 C1 123.866 3.00 +VPC N1 C4 C1 109.941 1.50 +VPC C4 N1 C3 106.324 3.00 +VPC C4 C1 C25 131.832 3.00 +VPC C4 C1 C2 106.897 3.00 +VPC C25 C1 C2 121.271 1.50 +VPC C1 C25 C26 117.459 1.50 +VPC C1 C25 H5 121.493 1.50 +VPC C26 C25 H5 121.048 1.50 +VPC C25 C26 C27 121.275 1.50 +VPC C25 C26 H6 119.399 1.50 +VPC C27 C26 H6 119.322 1.50 +VPC C26 C27 C28 121.275 1.50 +VPC C26 C27 H7 119.322 1.50 +VPC C28 C27 H7 119.399 1.50 +VPC C27 C28 C2 117.459 1.50 +VPC C27 C28 H8 121.048 1.50 +VPC C2 C28 H8 121.493 1.50 +VPC C1 C2 C28 121.271 1.50 +VPC C1 C2 C3 106.897 3.00 +VPC C28 C2 C3 131.832 3.00 +VPC N1 C3 C2 109.941 1.50 +VPC N1 C3 N7 126.194 3.00 +VPC C2 C3 N7 123.866 3.00 +VPC C3 N7 C16 123.123 3.00 +VPC N7 C16 N6 126.194 3.00 +VPC N7 C16 C13 123.866 3.00 +VPC N6 C16 C13 109.941 1.50 +VPC C16 N6 C15 106.324 3.00 +VPC C16 C13 C29 131.832 3.00 +VPC C16 C13 C14 106.897 3.00 +VPC C29 C13 C14 121.271 1.50 +VPC C13 C29 C30 117.459 1.50 +VPC C13 C29 H9 121.493 1.50 +VPC C30 C29 H9 121.048 1.50 +VPC C29 C30 C31 121.275 1.50 +VPC C29 C30 H10 119.399 1.50 +VPC C31 C30 H10 119.322 1.50 +VPC C30 C31 C32 121.275 1.50 +VPC C30 C31 H11 119.322 1.50 +VPC C32 C31 H11 119.399 1.50 +VPC C31 C32 C14 117.459 1.50 +VPC C31 C32 H12 121.048 1.50 +VPC C14 C32 H12 121.493 1.50 +VPC C13 C14 C32 121.271 1.50 +VPC C13 C14 C15 106.897 3.00 +VPC C32 C14 C15 131.832 3.00 +VPC N6 C15 C14 109.941 1.50 +VPC N6 C15 N8 126.194 3.00 +VPC C14 C15 N8 123.866 3.00 +VPC C15 N8 C12 123.123 3.00 +VPC N8 C12 N4 126.194 3.00 +VPC N8 C12 C9 123.866 3.00 +VPC N4 C12 C9 109.941 1.50 +VPC C12 N4 C11 106.324 3.00 +VPC C12 C9 C17 131.832 3.00 +VPC C12 C9 C10 106.897 3.00 +VPC C17 C9 C10 121.271 1.50 +VPC C9 C17 C18 117.459 1.50 +VPC C9 C17 H13 121.493 1.50 +VPC C18 C17 H13 121.048 1.50 +VPC C17 C18 C19 121.275 1.50 +VPC C17 C18 H14 119.399 1.50 +VPC C19 C18 H14 119.322 1.50 +VPC C18 C19 C20 121.275 1.50 +VPC C18 C19 H15 119.322 1.50 +VPC C20 C19 H15 119.399 1.50 +VPC C19 C20 C10 117.459 1.50 +VPC C19 C20 H16 121.048 1.50 +VPC C10 C20 H16 121.493 1.50 +VPC C9 C10 C20 121.271 1.50 +VPC C9 C10 C11 106.897 3.00 +VPC C20 C10 C11 131.832 3.00 +VPC N4 C11 C10 109.941 1.50 +VPC N4 C11 N5 126.194 3.00 +VPC C10 C11 N5 123.866 3.00 +VPC C11 N5 C8 123.123 3.00 +VPC C5 C8 N5 123.866 3.00 +VPC C5 C8 N2 109.941 1.50 +VPC N5 C8 N2 126.194 3.00 +VPC C7 N2 C8 106.324 3.00 +VPC N6 GA N4 90.0 5.0 +VPC N6 GA N1 90.0 5.0 +VPC N6 GA N2 180.0 5.0 +VPC N4 GA N1 180.0 5.0 +VPC N4 GA N2 90.0 5.0 +VPC N1 GA N2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -347,176 +354,160 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VPC const_97 C22 C23 C24 C6 0.000 0.0 1 -VPC const_100 H2 C23 C24 H1 0.000 0.0 1 -VPC const_125 C23 C24 C6 C5 0.000 0.0 1 -VPC const_128 H1 C24 C6 C7 0.000 0.0 1 -VPC const_65 C2 C1 C25 C26 0.000 0.0 1 -VPC const_68 C4 C1 C25 H5 0.000 0.0 1 -VPC const_93 C4 C1 C2 C3 0.000 0.0 1 -VPC const_96 C25 C1 C2 C28 0.000 0.0 1 -VPC const_69 C1 C25 C26 C27 0.000 0.0 1 -VPC const_72 H5 C25 C26 H6 0.000 0.0 1 -VPC const_73 C25 C26 C27 C28 0.000 0.0 1 -VPC const_76 H6 C26 C27 H7 0.000 0.0 1 -VPC const_77 C26 C27 C28 C2 0.000 0.0 1 -VPC const_80 H7 C27 C28 H8 0.000 0.0 1 -VPC const_81 C1 C2 C28 C27 0.000 0.0 1 -VPC const_84 C3 C2 C28 H8 0.000 0.0 1 -VPC const_89 C1 C2 C3 N1 0.000 0.0 1 -VPC const_92 C28 C2 C3 N7 0.000 0.0 1 -VPC sp2_sp2_141 N1 C3 N7 C16 180.000 5.0 2 -VPC sp2_sp2_143 N6 C16 N7 C3 180.000 5.0 2 -VPC const_33 C13 C16 N6 C15 0.000 0.0 1 -VPC const_145 C14 C13 C16 N6 0.000 0.0 1 -VPC const_148 C29 C13 C16 N7 0.000 0.0 1 -VPC const_35 C14 C15 N6 C16 0.000 0.0 1 -VPC const_101 C21 C22 C23 C24 0.000 0.0 1 -VPC const_104 H3 C22 C23 H2 0.000 0.0 1 -VPC const_45 C14 C13 C29 C30 0.000 0.0 1 -VPC const_48 C16 C13 C29 H9 0.000 0.0 1 -VPC const_41 C16 C13 C14 C15 0.000 0.0 1 -VPC const_44 C29 C13 C14 C32 0.000 0.0 1 -VPC const_49 C13 C29 C30 C31 0.000 0.0 1 -VPC const_52 H9 C29 C30 H10 0.000 0.0 1 -VPC const_53 C29 C30 C31 C32 0.000 0.0 1 -VPC const_56 H10 C30 C31 H11 0.000 0.0 1 -VPC const_57 C30 C31 C32 C14 0.000 0.0 1 -VPC const_60 H11 C31 C32 H12 0.000 0.0 1 -VPC const_61 C13 C14 C32 C31 0.000 0.0 1 -VPC const_64 C15 C14 C32 H12 0.000 0.0 1 -VPC const_37 C13 C14 C15 N6 0.000 0.0 1 -VPC const_40 C32 C14 C15 N8 0.000 0.0 1 -VPC sp2_sp2_149 N6 C15 N8 C12 180.000 5.0 2 -VPC sp2_sp2_151 N4 C12 N8 C15 180.000 5.0 2 -VPC const_sp2_sp2_1 C9 C12 N4 C11 0.000 0.0 1 -VPC const_153 N4 C12 C9 C10 0.000 0.0 1 -VPC const_156 N8 C12 C9 C17 0.000 0.0 1 -VPC const_sp2_sp2_3 C10 C11 N4 C12 0.000 0.0 1 -VPC const_105 C5 C21 C22 C23 0.000 0.0 1 -VPC const_108 H4 C21 C22 H3 0.000 0.0 1 -VPC const_13 C18 C17 C9 C10 0.000 0.0 1 -VPC const_16 H13 C17 C9 C12 0.000 0.0 1 -VPC const_sp2_sp2_9 C20 C10 C9 C17 0.000 0.0 1 -VPC const_12 C11 C10 C9 C12 0.000 0.0 1 -VPC const_17 C9 C17 C18 C19 0.000 0.0 1 -VPC const_20 H13 C17 C18 H14 0.000 0.0 1 -VPC const_21 C17 C18 C19 C20 0.000 0.0 1 -VPC const_24 H14 C18 C19 H15 0.000 0.0 1 -VPC const_25 C18 C19 C20 C10 0.000 0.0 1 -VPC const_28 H15 C19 C20 H16 0.000 0.0 1 -VPC const_29 C9 C10 C20 C19 0.000 0.0 1 -VPC const_32 C11 C10 C20 H16 0.000 0.0 1 -VPC const_sp2_sp2_5 C9 C10 C11 N4 0.000 0.0 1 -VPC const_sp2_sp2_8 C20 C10 C11 N5 0.000 0.0 1 -VPC sp2_sp2_157 N4 C11 N5 C8 180.000 5.0 2 -VPC sp2_sp2_159 C5 C8 N5 C11 180.000 5.0 2 -VPC const_123 C5 C8 N2 C7 0.000 0.0 1 -VPC const_109 C22 C21 C5 C6 0.000 0.0 1 -VPC const_112 H4 C21 C5 C8 0.000 0.0 1 -VPC const_129 C6 C5 C8 N2 0.000 0.0 1 -VPC const_132 C21 C5 C8 N5 0.000 0.0 1 -VPC const_113 C21 C5 C6 C24 0.000 0.0 1 -VPC const_116 C8 C5 C6 C7 0.000 0.0 1 -VPC const_117 C5 C6 C7 N2 0.000 0.0 1 -VPC const_120 C24 C6 C7 N3 0.000 0.0 1 -VPC const_121 C6 C7 N2 C8 0.000 0.0 1 -VPC sp2_sp2_133 C6 C7 N3 C4 180.000 5.0 2 -VPC sp2_sp2_135 N1 C4 N3 C7 180.000 5.0 2 -VPC const_137 C2 C1 C4 N1 0.000 0.0 1 -VPC const_140 C25 C1 C4 N3 0.000 0.0 1 -VPC const_85 C1 C4 N1 C3 0.000 0.0 1 -VPC const_87 C2 C3 N1 C4 0.000 0.0 1 +VPC const_0 C22 C23 C24 C6 0.000 0.0 1 +VPC const_1 C23 C24 C6 C5 0.000 0.0 1 +VPC const_2 C4 C1 C25 C26 180.000 0.0 1 +VPC const_3 C4 C1 C2 C28 180.000 0.0 1 +VPC const_4 C1 C25 C26 C27 0.000 0.0 1 +VPC const_5 C25 C26 C27 C28 0.000 0.0 1 +VPC const_6 C26 C27 C28 C2 0.000 0.0 1 +VPC const_7 C1 C2 C28 C27 0.000 0.0 1 +VPC const_8 C1 C2 C3 N7 180.000 0.0 1 +VPC sp2_sp2_1 N1 C3 N7 C16 180.000 5.0 2 +VPC sp2_sp2_2 N6 C16 N7 C3 180.000 5.0 2 +VPC const_9 N7 C16 N6 C15 180.000 0.0 1 +VPC const_10 C29 C13 C16 N7 0.000 0.0 1 +VPC const_11 N8 C15 N6 C16 180.000 0.0 1 +VPC const_12 C21 C22 C23 C24 0.000 0.0 1 +VPC const_13 C16 C13 C29 C30 180.000 0.0 1 +VPC const_14 C16 C13 C14 C32 180.000 0.0 1 +VPC const_15 C13 C29 C30 C31 0.000 0.0 1 +VPC const_16 C29 C30 C31 C32 0.000 0.0 1 +VPC const_17 C30 C31 C32 C14 0.000 0.0 1 +VPC const_18 C13 C14 C32 C31 0.000 0.0 1 +VPC const_19 C13 C14 C15 N8 180.000 0.0 1 +VPC sp2_sp2_3 N6 C15 N8 C12 180.000 5.0 2 +VPC sp2_sp2_4 N4 C12 N8 C15 180.000 5.0 2 +VPC const_20 N8 C12 N4 C11 180.000 0.0 1 +VPC const_21 N8 C12 C9 C17 0.000 0.0 1 +VPC const_22 N5 C11 N4 C12 180.000 0.0 1 +VPC const_23 C5 C21 C22 C23 0.000 0.0 1 +VPC const_24 C18 C17 C9 C12 180.000 0.0 1 +VPC const_25 C20 C10 C9 C12 180.000 0.0 1 +VPC const_26 C9 C17 C18 C19 0.000 0.0 1 +VPC const_27 C17 C18 C19 C20 0.000 0.0 1 +VPC const_28 C18 C19 C20 C10 0.000 0.0 1 +VPC const_29 C9 C10 C20 C19 0.000 0.0 1 +VPC const_30 C9 C10 C11 N5 180.000 0.0 1 +VPC sp2_sp2_5 N4 C11 N5 C8 180.000 5.0 2 +VPC sp2_sp2_6 C5 C8 N5 C11 180.000 5.0 2 +VPC const_31 N5 C8 N2 C7 180.000 0.0 1 +VPC const_32 C22 C21 C5 C6 0.000 0.0 1 +VPC const_33 C21 C5 C8 N5 0.000 0.0 1 +VPC const_34 C21 C5 C6 C24 0.000 0.0 1 +VPC const_35 C24 C6 C7 N3 0.000 0.0 1 +VPC const_36 N3 C7 N2 C8 180.000 0.0 1 +VPC sp2_sp2_7 C6 C7 N3 C4 180.000 5.0 2 +VPC sp2_sp2_8 N1 C4 N3 C7 180.000 5.0 2 +VPC const_37 C25 C1 C4 N3 0.000 0.0 1 +VPC const_38 N3 C4 N1 C3 180.000 0.0 1 +VPC const_39 N7 C3 N1 C4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -VPC plan-1 C21 0.020 -VPC plan-1 C22 0.020 -VPC plan-1 C23 0.020 -VPC plan-1 C24 0.020 -VPC plan-1 C5 0.020 -VPC plan-1 C6 0.020 -VPC plan-1 C7 0.020 -VPC plan-1 C8 0.020 -VPC plan-1 H1 0.020 -VPC plan-1 H2 0.020 -VPC plan-1 H3 0.020 -VPC plan-1 H4 0.020 -VPC plan-2 C1 0.020 -VPC plan-2 C2 0.020 -VPC plan-2 C25 0.020 -VPC plan-2 C26 0.020 -VPC plan-2 C27 0.020 -VPC plan-2 C28 0.020 -VPC plan-2 C3 0.020 -VPC plan-2 C4 0.020 -VPC plan-2 H5 0.020 -VPC plan-2 H6 0.020 -VPC plan-2 H7 0.020 -VPC plan-2 H8 0.020 -VPC plan-3 C1 0.020 -VPC plan-3 C2 0.020 -VPC plan-3 C25 0.020 -VPC plan-3 C28 0.020 -VPC plan-3 C3 0.020 -VPC plan-3 C4 0.020 -VPC plan-3 N1 0.020 -VPC plan-3 N3 0.020 -VPC plan-3 N7 0.020 -VPC plan-4 C13 0.020 -VPC plan-4 C14 0.020 -VPC plan-4 C15 0.020 -VPC plan-4 C16 0.020 -VPC plan-4 C29 0.020 -VPC plan-4 C32 0.020 -VPC plan-4 N6 0.020 -VPC plan-4 N7 0.020 -VPC plan-4 N8 0.020 -VPC plan-5 C13 0.020 -VPC plan-5 C14 0.020 -VPC plan-5 C15 0.020 -VPC plan-5 C16 0.020 -VPC plan-5 C29 0.020 -VPC plan-5 C30 0.020 -VPC plan-5 C31 0.020 -VPC plan-5 C32 0.020 -VPC plan-5 H10 0.020 -VPC plan-5 H11 0.020 -VPC plan-5 H12 0.020 -VPC plan-5 H9 0.020 -VPC plan-6 C10 0.020 -VPC plan-6 C11 0.020 -VPC plan-6 C12 0.020 -VPC plan-6 C17 0.020 -VPC plan-6 C20 0.020 -VPC plan-6 C9 0.020 -VPC plan-6 N4 0.020 -VPC plan-6 N5 0.020 -VPC plan-6 N8 0.020 -VPC plan-7 C10 0.020 -VPC plan-7 C11 0.020 -VPC plan-7 C12 0.020 -VPC plan-7 C17 0.020 -VPC plan-7 C18 0.020 -VPC plan-7 C19 0.020 -VPC plan-7 C20 0.020 -VPC plan-7 C9 0.020 -VPC plan-7 H13 0.020 -VPC plan-7 H14 0.020 -VPC plan-7 H15 0.020 -VPC plan-7 H16 0.020 -VPC plan-8 C21 0.020 -VPC plan-8 C24 0.020 -VPC plan-8 C5 0.020 -VPC plan-8 C6 0.020 -VPC plan-8 C7 0.020 -VPC plan-8 C8 0.020 -VPC plan-8 N2 0.020 -VPC plan-8 N3 0.020 -VPC plan-8 N5 0.020 +VPC plan-9 GA 0.060 +VPC plan-9 N1 0.060 +VPC plan-9 C4 0.060 +VPC plan-9 C3 0.060 +VPC plan-10 GA 0.060 +VPC plan-10 N6 0.060 +VPC plan-10 C16 0.060 +VPC plan-10 C15 0.060 +VPC plan-11 GA 0.060 +VPC plan-11 N4 0.060 +VPC plan-11 C12 0.060 +VPC plan-11 C11 0.060 +VPC plan-12 GA 0.060 +VPC plan-12 N2 0.060 +VPC plan-12 C7 0.060 +VPC plan-12 C8 0.060 +VPC plan-1 C21 0.020 +VPC plan-1 C22 0.020 +VPC plan-1 C23 0.020 +VPC plan-1 C24 0.020 +VPC plan-1 C5 0.020 +VPC plan-1 C6 0.020 +VPC plan-1 C7 0.020 +VPC plan-1 C8 0.020 +VPC plan-1 H1 0.020 +VPC plan-1 H2 0.020 +VPC plan-1 H3 0.020 +VPC plan-1 H4 0.020 +VPC plan-2 C1 0.020 +VPC plan-2 C2 0.020 +VPC plan-2 C25 0.020 +VPC plan-2 C26 0.020 +VPC plan-2 C27 0.020 +VPC plan-2 C28 0.020 +VPC plan-2 C3 0.020 +VPC plan-2 C4 0.020 +VPC plan-2 H5 0.020 +VPC plan-2 H6 0.020 +VPC plan-2 H7 0.020 +VPC plan-2 H8 0.020 +VPC plan-3 C1 0.020 +VPC plan-3 C2 0.020 +VPC plan-3 C25 0.020 +VPC plan-3 C28 0.020 +VPC plan-3 C3 0.020 +VPC plan-3 C4 0.020 +VPC plan-3 N1 0.020 +VPC plan-3 N3 0.020 +VPC plan-3 N7 0.020 +VPC plan-4 C13 0.020 +VPC plan-4 C14 0.020 +VPC plan-4 C15 0.020 +VPC plan-4 C16 0.020 +VPC plan-4 C29 0.020 +VPC plan-4 C32 0.020 +VPC plan-4 N6 0.020 +VPC plan-4 N7 0.020 +VPC plan-4 N8 0.020 +VPC plan-5 C13 0.020 +VPC plan-5 C14 0.020 +VPC plan-5 C15 0.020 +VPC plan-5 C16 0.020 +VPC plan-5 C29 0.020 +VPC plan-5 C30 0.020 +VPC plan-5 C31 0.020 +VPC plan-5 C32 0.020 +VPC plan-5 H10 0.020 +VPC plan-5 H11 0.020 +VPC plan-5 H12 0.020 +VPC plan-5 H9 0.020 +VPC plan-6 C10 0.020 +VPC plan-6 C11 0.020 +VPC plan-6 C12 0.020 +VPC plan-6 C17 0.020 +VPC plan-6 C20 0.020 +VPC plan-6 C9 0.020 +VPC plan-6 N4 0.020 +VPC plan-6 N5 0.020 +VPC plan-6 N8 0.020 +VPC plan-7 C10 0.020 +VPC plan-7 C11 0.020 +VPC plan-7 C12 0.020 +VPC plan-7 C17 0.020 +VPC plan-7 C18 0.020 +VPC plan-7 C19 0.020 +VPC plan-7 C20 0.020 +VPC plan-7 C9 0.020 +VPC plan-7 H13 0.020 +VPC plan-7 H14 0.020 +VPC plan-7 H15 0.020 +VPC plan-7 H16 0.020 +VPC plan-8 C21 0.020 +VPC plan-8 C24 0.020 +VPC plan-8 C5 0.020 +VPC plan-8 C6 0.020 +VPC plan-8 C7 0.020 +VPC plan-8 C8 0.020 +VPC plan-8 N2 0.020 +VPC plan-8 N3 0.020 +VPC plan-8 N5 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -573,14 +564,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VPC acedrg 290 "dictionary generator" -VPC acedrg_database 12 "data source" -VPC rdkit 2019.09.1 "Chemoinformatics tool" -VPC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VPC servalcat 0.4.62 'optimization tool' +VPC acedrg 311 'dictionary generator' +VPC 'acedrg_database' 12 'data source' +VPC rdkit 2019.09.1 'Chemoinformatics tool' +VPC servalcat 0.4.93 'optimization tool' +VPC metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VQ8.cif b/v/VQ8.cif index b71c813fbb..ce364e67b7 100644 --- a/v/VQ8.cif +++ b/v/VQ8.cif @@ -13,21 +13,22 @@ data_comp_VQ8 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VQ8 O10 O O -2.00 34.846 19.798 22.694 -VQ8 O8 O O -2.00 35.038 21.474 26.669 -VQ8 O9 O O -2.00 36.827 20.613 24.773 -VQ8 S5 S S -2.00 33.273 18.767 25.637 -VQ8 S6 S S -2.00 32.986 22.332 24.372 -VQ8 FE5 FE FE 0.00 33.227 20.093 23.727 -VQ8 FE6 FE FE 0.00 33.350 21.025 26.220 -VQ8 FE7 FE FE 0.00 36.680 19.142 23.347 -VQ8 FE8 FE FE 0.00 35.069 21.451 24.675 +VQ8 O10 O10 O O -2.00 34.626 19.595 22.911 +VQ8 O8 O8 O O -2.00 35.026 21.035 26.597 +VQ8 O9 O9 O O -2.00 37.229 20.995 24.787 +VQ8 S5 S5 S S -2.00 32.723 18.825 25.586 +VQ8 S6 S6 S S -2.00 33.020 22.186 24.357 +VQ8 FE5 FE5 FE FE 0.00 32.766 20.007 23.585 +VQ8 FE6 FE6 FE FE 0.00 33.069 21.015 26.320 +VQ8 FE7 FE7 FE FE 0.00 36.481 19.464 23.700 +VQ8 FE8 FE8 FE FE 0.00 35.292 21.537 24.615 loop_ _chem_comp_bond.comp_id @@ -38,28 +39,28 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VQ8 O10 FE5 SING 1.9 0.1 1.9 0.1 -VQ8 O10 FE7 SING 1.99 0.13 1.99 0.13 -VQ8 O8 FE6 SING 1.9 0.1 1.9 0.1 -VQ8 O8 FE8 SING 1.96 0.06 1.96 0.06 -VQ8 O9 FE7 SING 1.99 0.13 1.99 0.13 -VQ8 O9 FE8 SING 1.96 0.06 1.96 0.06 -VQ8 S5 FE5 SING 2.33 0.06 2.33 0.06 -VQ8 S5 FE6 SING 2.33 0.06 2.33 0.06 -VQ8 S6 FE5 SING 2.33 0.06 2.33 0.06 -VQ8 S6 FE6 SING 2.33 0.06 2.33 0.06 -VQ8 S6 FE8 SING 2.27 0.04 2.27 0.04 +VQ8 O10 FE5 SING 2.02 0.1 2.02 0.1 +VQ8 O10 FE7 SING 2.02 0.1 2.02 0.1 +VQ8 O8 FE6 SING 2.02 0.1 2.02 0.1 +VQ8 O8 FE8 SING 2.02 0.1 2.02 0.1 +VQ8 O9 FE7 SING 2.02 0.1 2.02 0.1 +VQ8 O9 FE8 SING 2.02 0.1 2.02 0.1 +VQ8 S5 FE5 SING 2.33 0.1 2.33 0.1 +VQ8 S5 FE6 SING 2.33 0.1 2.33 0.1 +VQ8 S6 FE5 SING 2.33 0.1 2.33 0.1 +VQ8 S6 FE6 SING 2.33 0.1 2.33 0.1 +VQ8 S6 FE8 SING 2.33 0.1 2.33 0.1 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VQ8 acedrg 302 'dictionary generator' +VQ8 acedrg 311 'dictionary generator' VQ8 'acedrg_database' 12 'data source' VQ8 rdkit 2019.09.1 'Chemoinformatics tool' -VQ8 servalcat 0.4.92 'optimization tool' -VQ8 metalCoord 0.1.51 'metal coordination analysis' +VQ8 metalCoord 0.1.63 'metal coordination analysis' +VQ8 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -68,13 +69,13 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VQ8 O10 FE5 S5 109.471 5.0 -VQ8 O10 FE5 S6 109.471 5.0 -VQ8 S5 FE5 S6 109.471 5.0 -VQ8 S5 FE6 S6 109.471 5.0 -VQ8 S5 FE6 O8 109.471 5.0 -VQ8 S6 FE6 O8 109.471 5.0 -VQ8 O10 FE7 O9 90.0 5.0 -VQ8 S6 FE8 O9 180.0 5.0 -VQ8 S6 FE8 O8 90.0 5.0 -VQ8 O9 FE8 O8 90.0 5.0 +VQ8 O10 FE5 S5 101.54 5.0 +VQ8 O10 FE5 S6 101.54 5.0 +VQ8 S5 FE5 S6 101.53 5.0 +VQ8 O8 FE6 S5 101.54 5.0 +VQ8 O8 FE6 S6 101.54 5.0 +VQ8 S5 FE6 S6 101.53 5.0 +VQ8 O10 FE7 O9 120.0 5.0 +VQ8 O8 FE8 O9 90.0 5.0 +VQ8 O8 FE8 S6 90.0 5.0 +VQ8 O9 FE8 S6 180.0 5.0 diff --git a/v/VSU.cif b/v/VSU.cif index 792bc65430..9d71e59770 100644 --- a/v/VSU.cif +++ b/v/VSU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VSU VSU tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7 NON-POLYMER 70 40 . data_comp_VSU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VSU V1 V1 V V 7.00 0.623 -23.555 -15.038 -VSU V2 V2 V V 7.00 -0.933 -22.635 -18.058 -VSU V3 V3 V V 9.00 1.917 -22.621 -17.806 -VSU C10 C10 C CR16 0 -3.578 -24.954 -19.247 -VSU C7 C7 C CH3 0 4.410 -26.878 -15.828 -VSU C11 C11 C CR6 0 -2.219 -23.750 -21.360 -VSU C12 C12 C CR16 0 -3.905 -25.219 -20.536 -VSU C13 C13 C CH2 0 -1.439 -23.058 -22.450 -VSU C14 C14 C CH3 0 -0.179 -23.803 -22.855 -VSU C17 C17 C CR16 0 0.440 -25.917 -18.568 -VSU O8 O8 O O -2 1.950 -22.708 -16.182 -VSU O1 O1 O OC -1 1.963 -24.846 -14.577 -VSU O2 O2 O O 0 -0.595 -24.977 -14.721 -VSU C1 C1 C CR6 0 1.479 -26.001 -14.606 -VSU C2 C2 C CR6 0 0.048 -26.072 -14.690 -VSU C3 C3 C CR6 0 2.236 -27.179 -14.566 -VSU C4 C4 C CR16 0 -0.545 -27.357 -14.731 -VSU C5 C5 C CR16 0 0.234 -28.467 -14.691 -VSU C6 C6 C CH2 0 3.732 -27.009 -14.476 -VSU CN CN C CH3 0 2.322 -29.700 -14.574 -VSU NA NA N NR6 0 1.588 -28.414 -14.611 -VSU O3 O3 O O 0 -2.132 -23.725 -17.798 -VSU O4 O4 O OC -1 -0.935 -22.663 -19.704 -VSU C8 C8 C CR6 0 -1.847 -23.446 -20.046 -VSU C9 C9 C CR6 0 -2.529 -24.048 -18.958 -VSU NA1 NA1 N NR6 0 -3.262 -24.649 -21.587 -VSU CN1 CN1 C CH3 0 -3.710 -25.020 -22.950 -VSU O5 O5 O O 0 0.723 -23.731 -17.637 -VSU O6 O6 O OC -1 3.133 -23.673 -18.183 -VSU C15 C15 C CR6 0 2.562 -24.735 -18.524 -VSU C16 C16 C CR6 0 1.177 -24.758 -18.226 -VSU C18 C18 C CR6 0 3.160 -25.826 -19.164 -VSU C19 C19 C CR16 0 1.060 -26.953 -19.186 -VSU NA2 NA2 N NR6 0 2.383 -26.938 -19.491 -VSU CN2 CN2 C CH3 0 2.945 -28.131 -20.165 -VSU C20 C20 C CH2 0 4.634 -25.698 -19.456 -VSU C21 C21 C CH3 0 4.929 -25.024 -20.784 -VSU O7 O7 O O -2 0.552 -22.635 -13.719 -VSU O9 O9 O O -2 -0.747 -22.774 -16.179 -VSU O10 O10 O O -2 0.209 -21.484 -17.917 -VSU O11 O11 O O -2 -1.956 -21.377 -17.917 -VSU O12 O12 O O -2 3.132 -21.127 -17.571 -VSU O13 O13 O O -2 1.934 -22.081 -19.342 -VSU H1 H1 H H 0 -4.048 -25.371 -18.543 -VSU H2 H2 H H 0 5.368 -26.791 -15.703 -VSU H3 H3 H H 0 4.071 -26.092 -16.285 -VSU H4 H4 H H 0 4.225 -27.667 -16.361 -VSU H5 H5 H H 0 -4.606 -25.823 -20.703 -VSU H6 H6 H H 0 -1.193 -22.155 -22.157 -VSU H7 H7 H H 0 -2.008 -22.909 -23.232 -VSU H8 H8 H H 0 0.269 -23.320 -23.566 -VSU H9 H9 H H 0 -0.414 -24.692 -23.166 -VSU H10 H10 H H 0 0.414 -23.876 -22.091 -VSU H11 H11 H H 0 -0.482 -25.965 -18.372 -VSU H12 H12 H H 0 -1.483 -27.439 -14.787 -VSU H13 H13 H H 0 -0.189 -29.306 -14.719 -VSU H14 H14 H H 0 3.943 -26.217 -13.937 -VSU H15 H15 H H 0 4.128 -27.748 -13.973 -VSU H16 H16 H H 0 1.703 -30.451 -14.566 -VSU H17 H17 H H 0 2.857 -29.750 -13.765 -VSU H18 H18 H H 0 2.893 -29.775 -15.357 -VSU H19 H19 H H 0 -4.396 -25.708 -22.911 -VSU H20 H20 H H 0 -2.961 -25.375 -23.456 -VSU H21 H21 H H 0 -4.074 -24.238 -23.398 -VSU H22 H22 H H 0 0.548 -27.709 -19.409 -VSU H23 H23 H H 0 2.269 -28.823 -20.262 -VSU H24 H24 H H 0 3.670 -28.498 -19.632 -VSU H25 H25 H H 0 3.271 -27.886 -21.046 -VSU H26 H26 H H 0 5.064 -26.575 -19.421 -VSU H27 H27 H H 0 5.069 -25.189 -18.739 -VSU H28 H28 H H 0 5.888 -24.983 -20.921 -VSU H29 H29 H H 0 4.565 -24.124 -20.779 -VSU H30 H30 H H 0 4.521 -25.532 -21.503 +VSU V1 V1 V V 7.00 0.926 -23.642 -15.464 +VSU V3 V3 V V 9.00 2.075 -22.657 -18.130 +VSU V2 V2 V V 7.00 -0.578 -22.854 -18.214 +VSU C10 C10 C CR16 0 -3.505 -24.912 -19.188 +VSU C7 C7 C CH3 0 4.397 -27.549 -16.149 +VSU C11 C11 C CR6 0 -2.185 -23.850 -21.401 +VSU C12 C12 C CR16 0 -3.925 -25.173 -20.451 +VSU C13 C13 C CH2 0 -1.420 -23.236 -22.547 +VSU C14 C14 C CH3 0 -0.231 -24.068 -22.994 +VSU C17 C17 C CR16 0 0.490 -25.964 -18.676 +VSU O8 O8 O O -2 2.270 -22.665 -16.509 +VSU O1 O1 O OC -1 2.189 -25.071 -15.347 +VSU O2 O2 O O 0 -0.379 -25.015 -15.343 +VSU C1 C1 C CR6 0 1.620 -26.152 -15.062 +VSU C2 C2 C CR6 0 0.185 -26.118 -15.065 +VSU C3 C3 C CR6 0 2.290 -27.344 -14.760 +VSU C4 C4 C CR16 0 -0.501 -27.317 -14.755 +VSU C5 C5 C CR16 0 0.196 -28.445 -14.469 +VSU C6 C6 C CH2 0 3.798 -27.288 -14.779 +VSU CN CN C CH3 0 2.192 -29.786 -14.135 +VSU NA NA N NR6 0 1.552 -28.490 -14.464 +VSU O3 O3 O O 0 -1.887 -23.775 -17.850 +VSU O4 O4 O OC -1 -0.731 -22.837 -19.848 +VSU C8 C8 C CR6 0 -1.717 -23.552 -20.116 +VSU C9 C9 C CR6 0 -2.381 -24.077 -18.978 +VSU NA1 NA1 N NR6 0 -3.304 -24.671 -21.549 +VSU CN1 CN1 C CH3 0 -3.856 -25.030 -22.875 +VSU O5 O5 O O 0 0.815 -23.697 -17.972 +VSU O6 O6 O OC -1 3.228 -23.738 -18.578 +VSU C15 C15 C CR6 0 2.626 -24.814 -18.800 +VSU C16 C16 C CR6 0 1.245 -24.785 -18.467 +VSU C18 C18 C CR6 0 3.193 -25.971 -19.345 +VSU C19 C19 C CR16 0 1.082 -27.063 -19.205 +VSU NA2 NA2 N NR6 0 2.396 -27.099 -19.541 +VSU CN2 CN2 C CH3 0 2.925 -28.361 -20.109 +VSU C20 C20 C CH2 0 4.662 -25.897 -19.681 +VSU C21 C21 C CH3 0 4.934 -25.363 -21.076 +VSU O7 O7 O O -1 0.995 -22.998 -13.990 +VSU O9 O9 O O -2 -0.447 -22.564 -16.331 +VSU O10 O10 O O -2 0.563 -21.700 -18.186 +VSU O11 O11 O O -1 -1.850 -21.269 -18.191 +VSU O12 O12 O O -1 3.304 -21.162 -18.001 +VSU O13 O13 O O -1 2.097 -22.144 -19.675 +VSU H1 H1 H H 0 -3.963 -25.280 -18.449 +VSU H2 H2 H H 0 5.365 -27.559 -16.083 +VSU H3 H3 H H 0 4.124 -26.848 -16.760 +VSU H4 H4 H H 0 4.087 -28.406 -16.481 +VSU H5 H5 H H 0 -4.678 -25.725 -20.564 +VSU H6 H6 H H 0 -1.105 -22.343 -22.291 +VSU H7 H7 H H 0 -2.018 -23.070 -23.303 +VSU H8 H8 H H 0 0.210 -23.630 -23.739 +VSU H9 H9 H H 0 -0.536 -24.947 -23.271 +VSU H10 H10 H H 0 0.395 -24.161 -22.259 +VSU H11 H11 H H 0 -0.426 -25.983 -18.456 +VSU H12 H12 H H 0 -1.445 -27.329 -14.747 +VSU H13 H13 H H 0 -0.288 -29.225 -14.266 +VSU H14 H14 H H 0 4.100 -26.410 -14.463 +VSU H15 H15 H H 0 4.169 -27.913 -14.126 +VSU H16 H16 H H 0 1.522 -30.455 -13.912 +VSU H17 H17 H H 0 2.771 -29.679 -13.362 +VSU H18 H18 H H 0 2.706 -30.100 -14.897 +VSU H19 H19 H H 0 -4.585 -25.667 -22.784 +VSU H20 H20 H H 0 -3.165 -25.446 -23.417 +VSU H21 H21 H H 0 -4.188 -24.232 -23.318 +VSU H22 H22 H H 0 0.554 -27.830 -19.342 +VSU H23 H23 H H 0 2.237 -29.048 -20.123 +VSU H24 H24 H H 0 3.658 -28.686 -19.560 +VSU H25 H25 H H 0 3.233 -28.208 -21.017 +VSU H26 H26 H H 0 5.080 -26.774 -19.569 +VSU H27 H27 H H 0 5.122 -25.328 -19.028 +VSU H28 H28 H H 0 5.890 -25.353 -21.239 +VSU H29 H29 H H 0 4.584 -24.461 -21.152 +VSU H30 H30 H H 0 4.501 -25.932 -21.732 loop_ _chem_comp_acedrg.comp_id @@ -180,23 +179,23 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VSU O8 V1 SING n 1.93 0.06 1.93 0.06 -VSU O8 V3 SING n 1.62 0.03 1.62 0.03 -VSU V1 O1 SING n 1.93 0.06 1.93 0.06 -VSU V1 O2 SING n 1.93 0.06 1.93 0.06 -VSU V1 O7 DOUB n 1.61 0.03 1.61 0.03 -VSU V1 O9 SING n 1.93 0.06 1.93 0.06 -VSU V2 O3 SING n 1.62 0.03 1.62 0.03 -VSU V2 O4 SING n 1.62 0.03 1.62 0.03 -VSU V2 O5 SING n 1.94 0.15 1.94 0.15 -VSU V2 O9 SING n 1.94 0.15 1.94 0.15 -VSU V2 O10 SING n 1.62 0.03 1.62 0.03 -VSU V2 O11 DOUB n 1.62 0.03 1.62 0.03 -VSU V3 O5 SING n 1.62 0.03 1.62 0.03 -VSU V3 O6 SING n 1.62 0.03 1.62 0.03 -VSU V3 O10 SING n 1.94 0.15 1.94 0.15 -VSU V3 O12 DOUB n 1.94 0.15 1.94 0.15 -VSU V3 O13 SING n 1.62 0.03 1.62 0.03 +VSU O8 V1 SINGLE n 1.93 0.06 1.93 0.06 +VSU O8 V3 SINGLE n 1.62 0.03 1.62 0.03 +VSU V1 O1 SINGLE n 1.93 0.06 1.93 0.06 +VSU V1 O2 SINGLE n 1.93 0.06 1.93 0.06 +VSU V1 O7 SINGLE n 1.61 0.03 1.61 0.03 +VSU V1 O9 SINGLE n 1.93 0.06 1.93 0.06 +VSU V2 O3 SINGLE n 1.62 0.03 1.62 0.03 +VSU V2 O4 SINGLE n 1.62 0.03 1.62 0.03 +VSU V2 O5 SINGLE n 1.62 0.03 1.62 0.03 +VSU V2 O9 SINGLE n 1.94 0.15 1.94 0.15 +VSU V2 O10 SINGLE n 1.62 0.03 1.62 0.03 +VSU V2 O11 SINGLE n 1.94 0.15 1.94 0.15 +VSU V3 O5 SINGLE n 1.62 0.03 1.62 0.03 +VSU V3 O6 SINGLE n 1.62 0.03 1.62 0.03 +VSU V3 O10 SINGLE n 1.94 0.15 1.94 0.15 +VSU V3 O12 SINGLE n 1.94 0.15 1.94 0.15 +VSU V3 O13 SINGLE n 1.62 0.03 1.62 0.03 VSU C10 C12 DOUBLE y 1.358 0.0100 1.358 0.0100 VSU C10 C9 SINGLE y 1.422 0.0106 1.422 0.0106 VSU C7 C6 SINGLE n 1.512 0.0200 1.512 0.0200 @@ -268,10 +267,14 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +VSU V1 O8 V3 109.47 5.0 VSU V1 O1 C1 109.47 5.0 VSU V1 O2 C2 109.47 5.0 +VSU V1 O9 V2 109.47 5.0 +VSU V3 O5 V2 109.47 5.0 VSU V3 O5 C16 109.47 5.0 VSU V3 O6 C15 109.47 5.0 +VSU V3 O10 V2 109.47 5.0 VSU V2 O3 C9 109.47 5.0 VSU V2 O4 C8 109.47 5.0 VSU V2 O5 C16 109.47 5.0 @@ -383,46 +386,46 @@ VSU C20 C21 H30 109.516 1.50 VSU H28 C21 H29 109.418 1.57 VSU H28 C21 H30 109.418 1.57 VSU H29 C21 H30 109.418 1.57 -VSU O9 V1 O8 86.689 2.948 -VSU O9 V1 O2 86.689 2.948 -VSU O9 V1 O1 152.131 5.655 -VSU O9 V1 O7 103.806 3.108 -VSU O8 V1 O2 152.131 5.655 -VSU O8 V1 O1 86.689 2.948 -VSU O8 V1 O7 103.806 3.108 -VSU O2 V1 O1 86.689 2.948 -VSU O2 V1 O7 103.806 3.108 -VSU O1 V1 O7 103.806 3.108 -VSU O3 V2 O4 89.646 7.986 -VSU O3 V2 O9 89.646 7.986 -VSU O3 V2 O11 89.646 7.986 -VSU O3 V2 O5 89.646 7.986 -VSU O3 V2 O10 167.611 8.927 -VSU O4 V2 O9 168.529 10.065 -VSU O4 V2 O11 89.646 7.986 -VSU O4 V2 O5 89.646 7.986 -VSU O4 V2 O10 89.646 7.986 -VSU O9 V2 O11 89.646 7.986 -VSU O9 V2 O5 89.646 7.986 -VSU O9 V2 O10 89.646 7.986 -VSU O11 V2 O5 168.529 10.065 -VSU O11 V2 O10 89.646 7.986 -VSU O5 V2 O10 89.646 7.986 -VSU O8 V3 O5 89.646 7.986 -VSU O8 V3 O6 89.646 7.986 -VSU O8 V3 O10 89.646 7.986 -VSU O8 V3 O12 89.646 7.986 -VSU O8 V3 O13 167.611 8.927 -VSU O5 V3 O6 89.646 7.986 -VSU O5 V3 O10 89.646 7.986 -VSU O5 V3 O12 168.529 10.065 -VSU O5 V3 O13 89.646 7.986 -VSU O6 V3 O10 168.529 10.065 -VSU O6 V3 O12 89.646 7.986 -VSU O6 V3 O13 89.646 7.986 -VSU O10 V3 O12 89.646 7.986 -VSU O10 V3 O13 89.646 7.986 -VSU O12 V3 O13 89.646 7.986 +VSU O8 V1 O1 86.69 2.95 +VSU O8 V1 O2 152.13 5.66 +VSU O8 V1 O7 103.81 3.11 +VSU O8 V1 O9 86.69 2.95 +VSU O1 V1 O2 86.69 2.95 +VSU O1 V1 O7 103.81 3.11 +VSU O1 V1 O9 152.13 5.66 +VSU O2 V1 O7 103.81 3.11 +VSU O2 V1 O9 86.69 2.95 +VSU O7 V1 O9 103.81 3.11 +VSU O3 V2 O4 89.65 7.99 +VSU O3 V2 O5 89.65 7.99 +VSU O3 V2 O9 89.65 7.99 +VSU O3 V2 O10 167.61 8.93 +VSU O3 V2 O11 89.65 7.99 +VSU O4 V2 O5 89.65 7.99 +VSU O4 V2 O9 168.53 10.06 +VSU O4 V2 O10 89.65 7.99 +VSU O4 V2 O11 89.65 7.99 +VSU O5 V2 O9 89.65 7.99 +VSU O5 V2 O10 89.65 7.99 +VSU O5 V2 O11 168.53 10.06 +VSU O9 V2 O10 89.65 7.99 +VSU O9 V2 O11 89.65 7.99 +VSU O10 V2 O11 89.65 7.99 +VSU O8 V3 O5 89.65 7.99 +VSU O8 V3 O6 89.65 7.99 +VSU O8 V3 O10 89.65 7.99 +VSU O8 V3 O12 89.65 7.99 +VSU O8 V3 O13 167.61 8.93 +VSU O5 V3 O6 89.65 7.99 +VSU O5 V3 O10 89.65 7.99 +VSU O5 V3 O12 168.53 10.06 +VSU O5 V3 O13 89.65 7.99 +VSU O6 V3 O10 168.53 10.06 +VSU O6 V3 O12 89.65 7.99 +VSU O6 V3 O13 89.65 7.99 +VSU O10 V3 O12 89.65 7.99 +VSU O10 V3 O13 89.65 7.99 +VSU O12 V3 O13 89.65 7.99 loop_ _chem_comp_tor.comp_id @@ -434,51 +437,33 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VSU const_61 C12 C10 C9 C8 0.000 0.0 1 -VSU const_64 H1 C10 C9 O3 0.000 0.0 1 -VSU const_sp2_sp2_1 C9 C10 C12 NA1 0.000 0.0 1 -VSU const_sp2_sp2_4 H1 C10 C12 H5 0.000 0.0 1 -VSU const_41 C3 C1 C2 C4 0.000 0.0 1 -VSU const_44 O1 C1 C2 O2 0.000 0.0 1 -VSU const_69 C2 C1 C3 NA 0.000 0.0 1 -VSU const_72 O1 C1 C3 C6 0.000 0.0 1 -VSU const_45 C1 C2 C4 C5 0.000 0.0 1 -VSU const_48 O2 C2 C4 H12 0.000 0.0 1 -VSU sp2_sp3_8 C1 C3 C6 C7 -90.000 20.0 6 -VSU const_57 C1 C3 NA C5 0.000 0.0 1 -VSU const_60 C6 C3 NA CN 0.000 0.0 1 -VSU const_49 C2 C4 C5 NA 0.000 0.0 1 -VSU const_52 H12 C4 C5 H13 0.000 0.0 1 -VSU const_53 C4 C5 NA C3 0.000 0.0 1 -VSU const_56 H13 C5 NA CN 0.000 0.0 1 -VSU sp2_sp3_13 C3 NA CN H16 150.000 20.0 6 -VSU sp3_sp3_1 C3 C6 C7 H2 180.000 10.0 3 -VSU const_17 C11 C8 C9 C10 0.000 0.0 1 -VSU const_20 O4 C8 C9 O3 0.000 0.0 1 -VSU sp2_sp3_19 C11 NA1 CN1 H19 150.000 20.0 6 -VSU const_25 C18 C15 C16 C17 0.000 0.0 1 -VSU const_28 O6 C15 C16 O5 0.000 0.0 1 -VSU const_29 C16 C15 C18 NA2 0.000 0.0 1 -VSU const_32 O6 C15 C18 C20 0.000 0.0 1 -VSU const_33 C15 C18 NA2 C19 0.000 0.0 1 -VSU const_36 C20 C18 NA2 CN2 0.000 0.0 1 -VSU sp2_sp3_26 C15 C18 C20 C21 -90.000 20.0 6 -VSU const_37 C17 C19 NA2 C18 0.000 0.0 1 -VSU const_40 H22 C19 NA2 CN2 0.000 0.0 1 -VSU const_13 NA1 C11 C8 C9 0.000 0.0 1 -VSU const_16 C13 C11 C8 O4 0.000 0.0 1 -VSU const_sp2_sp2_9 C8 C11 NA1 C12 0.000 0.0 1 -VSU const_12 C13 C11 NA1 CN1 0.000 0.0 1 -VSU sp2_sp3_2 C8 C11 C13 C14 -90.000 20.0 6 -VSU sp2_sp3_31 C18 NA2 CN2 H23 150.000 20.0 6 -VSU sp3_sp3_19 C18 C20 C21 H28 180.000 10.0 3 -VSU const_sp2_sp2_5 C10 C12 NA1 C11 0.000 0.0 1 -VSU const_sp2_sp2_8 H5 C12 NA1 CN1 0.000 0.0 1 -VSU sp3_sp3_10 C11 C13 C14 H8 180.000 10.0 3 -VSU const_21 C15 C16 C17 C19 0.000 0.0 1 -VSU const_24 O5 C16 C17 H11 0.000 0.0 1 -VSU const_65 C16 C17 C19 NA2 0.000 0.0 1 -VSU const_68 H11 C17 C19 H22 0.000 0.0 1 +VSU const_0 C12 C10 C9 O3 180.000 0.0 1 +VSU const_1 C9 C10 C12 NA1 0.000 0.0 1 +VSU const_2 O1 C1 C2 O2 0.000 0.0 1 +VSU const_3 O1 C1 C3 C6 0.000 0.0 1 +VSU const_4 O2 C2 C4 C5 180.000 0.0 1 +VSU sp2_sp3_1 C1 C3 C6 C7 -90.000 20.0 6 +VSU const_5 C6 C3 NA CN 0.000 0.0 1 +VSU const_6 C2 C4 C5 NA 0.000 0.0 1 +VSU const_7 C4 C5 NA CN 180.000 0.0 1 +VSU sp2_sp3_2 C3 NA CN H16 150.000 20.0 6 +VSU sp3_sp3_1 C3 C6 C7 H2 180.000 10.0 3 +VSU const_8 O4 C8 C9 O3 0.000 0.0 1 +VSU sp2_sp3_3 C11 NA1 CN1 H19 150.000 20.0 6 +VSU const_9 O6 C15 C16 O5 0.000 0.0 1 +VSU const_10 O6 C15 C18 C20 0.000 0.0 1 +VSU const_11 C20 C18 NA2 CN2 0.000 0.0 1 +VSU sp2_sp3_4 C15 C18 C20 C21 -90.000 20.0 6 +VSU const_12 C17 C19 NA2 CN2 180.000 0.0 1 +VSU const_13 C13 C11 C8 O4 0.000 0.0 1 +VSU const_14 C13 C11 NA1 CN1 0.000 0.0 1 +VSU sp2_sp3_5 C8 C11 C13 C14 -90.000 20.0 6 +VSU sp2_sp3_6 C18 NA2 CN2 H23 150.000 20.0 6 +VSU sp3_sp3_2 C18 C20 C21 H28 180.000 10.0 3 +VSU const_15 C10 C12 NA1 CN1 180.000 0.0 1 +VSU sp3_sp3_3 C11 C13 C14 H8 180.000 10.0 3 +VSU const_16 O5 C16 C17 C19 180.000 0.0 1 +VSU const_17 C16 C17 C19 NA2 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id @@ -551,14 +536,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VSU acedrg 290 "dictionary generator" -VSU acedrg_database 12 "data source" -VSU rdkit 2019.09.1 "Chemoinformatics tool" -VSU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VSU servalcat 0.4.62 'optimization tool' +VSU acedrg 311 'dictionary generator' +VSU 'acedrg_database' 12 'data source' +VSU rdkit 2019.09.1 'Chemoinformatics tool' +VSU servalcat 0.4.93 'optimization tool' +VSU metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VTU.cif b/v/VTU.cif index d96cb1b004..b74f24cffd 100644 --- a/v/VTU.cif +++ b/v/VTU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VTU VTU bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2 NON-POLYMER 44 24 . data_comp_VTU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,51 +20,51 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VTU V V V V 6.00 6.663 -16.415 -17.656 -VTU O1 O1 O O 0 6.489 -15.601 -19.057 -VTU C2 C2 C CR6 0 5.365 -15.014 -19.125 -VTU C3 C3 C CR16 0 4.879 -14.318 -20.259 -VTU C5 C5 C CR16 0 3.659 -13.727 -20.220 -VTU C6 C6 C CH2 0 2.470 -14.546 -16.710 -VTU O2 O2 O OC -1 5.011 -15.690 -17.001 -VTU O3 O3 O O 0 5.553 -17.931 -18.171 -VTU O4 O4 O OC -1 7.970 -17.181 -18.272 -VTU O5 O5 O O -2 6.828 -16.959 -16.134 -VTU O6 O6 O O -2 7.547 -15.179 -17.091 -VTU C1 C1 C CR6 0 4.531 -15.063 -17.967 -VTU C4 C4 C CR6 0 3.279 -14.438 -17.978 -VTU NA1 NA1 N NR6 0 2.855 -13.771 -19.128 -VTU CN1 CN1 C CH3 0 1.545 -13.084 -19.211 -VTU C7 C7 C CH3 0 1.617 -15.802 -16.646 -VTU C8 C8 C CR6 0 7.778 -18.401 -18.501 -VTU C9 C9 C CR6 0 6.416 -18.820 -18.441 -VTU C10 C10 C CR16 0 6.132 -20.186 -18.682 -VTU C11 C11 C CR6 0 8.784 -19.331 -18.790 -VTU C12 C12 C CR16 0 7.141 -21.049 -18.958 -VTU NA2 NA2 N NR6 0 8.440 -20.664 -19.022 -VTU CN2 CN2 C CH3 0 9.450 -21.703 -19.330 -VTU C13 C13 C CH2 0 10.193 -18.795 -18.830 -VTU C14 C14 C CH3 0 10.873 -18.781 -17.472 -VTU H1 H1 H H 0 5.406 -14.267 -21.040 -VTU H2 H2 H H 0 3.361 -13.272 -20.988 -VTU H3 H3 H H 0 1.908 -13.752 -16.598 -VTU H4 H4 H H 0 3.068 -14.526 -15.933 -VTU H7 H7 H H 0 0.831 -13.712 -19.013 -VTU H8 H8 H H 0 1.398 -12.728 -20.104 -VTU H9 H9 H H 0 1.521 -12.349 -18.576 -VTU H10 H10 H H 0 1.110 -15.808 -15.819 -VTU H11 H11 H H 0 2.190 -16.584 -16.678 -VTU H12 H12 H H 0 1.006 -15.818 -17.399 -VTU H13 H13 H H 0 5.240 -20.494 -18.650 -VTU H14 H14 H H 0 6.923 -21.951 -19.117 -VTU H15 H15 H H 0 9.950 -21.452 -20.124 -VTU H16 H16 H H 0 9.022 -22.560 -19.498 -VTU H17 H17 H H 0 10.055 -21.804 -18.577 -VTU H18 H18 H H 0 10.189 -17.884 -19.193 -VTU H19 H19 H H 0 10.731 -19.302 -19.470 -VTU H20 H20 H H 0 11.778 -18.445 -17.566 -VTU H21 H21 H H 0 10.899 -19.682 -17.114 -VTU H22 H22 H H 0 10.377 -18.208 -16.867 +VTU V V V V 6.00 6.668 -16.498 -17.534 +VTU O1 O1 O O 0 6.445 -15.906 -19.033 +VTU C2 C2 C CR6 0 5.343 -15.283 -19.134 +VTU C3 C3 C CR16 0 4.837 -14.719 -20.330 +VTU C5 C5 C CR16 0 3.646 -14.071 -20.324 +VTU C6 C6 C CH2 0 2.579 -14.366 -16.693 +VTU O2 O2 O OC -1 5.055 -15.659 -16.925 +VTU O3 O3 O O 0 5.609 -18.056 -17.842 +VTU O4 O4 O OC -1 8.023 -17.288 -17.981 +VTU O5 O5 O O -1 6.850 -16.917 -15.977 +VTU O6 O6 O O -1 7.546 -15.199 -17.120 +VTU C1 C1 C CR6 0 4.560 -15.141 -17.948 +VTU C4 C4 C CR6 0 3.336 -14.464 -17.994 +VTU NA1 NA1 N NR6 0 2.890 -13.934 -19.205 +VTU CN1 CN1 C CH3 0 1.607 -13.203 -19.329 +VTU C7 C7 C CH3 0 1.673 -15.557 -16.431 +VTU C8 C8 C CR6 0 7.820 -18.482 -18.310 +VTU C9 C9 C CR6 0 6.461 -18.912 -18.228 +VTU C10 C10 C CR16 0 6.168 -20.251 -18.582 +VTU C11 C11 C CR6 0 8.812 -19.376 -18.727 +VTU C12 C12 C CR16 0 7.165 -21.080 -18.980 +VTU NA2 NA2 N NR6 0 8.460 -20.684 -19.065 +VTU CN2 CN2 C CH3 0 9.455 -21.686 -19.512 +VTU C13 C13 C CH2 0 10.219 -18.832 -18.780 +VTU C14 C14 C CH3 0 10.960 -18.947 -17.459 +VTU H1 H1 H H 0 5.331 -14.795 -21.131 +VTU H2 H2 H H 0 3.334 -13.708 -21.133 +VTU H3 H3 H H 0 2.061 -13.537 -16.664 +VTU H4 H4 H H 0 3.212 -14.277 -15.948 +VTU H7 H7 H H 0 0.877 -13.765 -19.020 +VTU H8 H8 H H 0 1.435 -12.962 -20.255 +VTU H9 H9 H H 0 1.643 -12.390 -18.798 +VTU H10 H10 H H 0 1.206 -15.430 -15.590 +VTU H11 H11 H H 0 2.207 -16.366 -16.385 +VTU H12 H12 H H 0 1.027 -15.637 -17.150 +VTU H13 H13 H H 0 5.279 -20.565 -18.539 +VTU H14 H14 H H 0 6.941 -21.964 -19.210 +VTU H15 H15 H H 0 9.920 -21.360 -20.300 +VTU H16 H16 H H 0 9.021 -22.526 -19.739 +VTU H17 H17 H H 0 10.094 -21.852 -18.798 +VTU H18 H18 H H 0 10.198 -17.891 -19.053 +VTU H19 H19 H H 0 10.727 -19.274 -19.490 +VTU H20 H20 H H 0 11.858 -18.596 -17.560 +VTU H21 H21 H H 0 11.006 -19.879 -17.193 +VTU H22 H22 H H 0 10.490 -18.440 -16.779 loop_ _chem_comp_acedrg.comp_id @@ -126,12 +125,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VTU O1 V SING n 1.62 0.03 1.62 0.03 -VTU O4 V SING n 1.62 0.03 1.62 0.03 -VTU O3 V SING n 1.94 0.15 1.94 0.15 -VTU V O2 SING n 1.94 0.15 1.94 0.15 -VTU V O6 DOUB n 1.62 0.03 1.62 0.03 -VTU V O5 DOUB n 1.62 0.03 1.62 0.03 +VTU O1 V SINGLE n 1.62 0.03 1.62 0.03 +VTU O4 V SINGLE n 1.62 0.03 1.62 0.03 +VTU O3 V SINGLE n 1.94 0.15 1.94 0.15 +VTU V O2 SINGLE n 1.94 0.15 1.94 0.15 +VTU V O6 SINGLE n 1.62 0.03 1.62 0.03 +VTU V O5 SINGLE n 1.62 0.03 1.62 0.03 VTU C3 C5 DOUBLE y 1.358 0.0100 1.358 0.0100 VTU C5 NA1 SINGLE y 1.351 0.0100 1.351 0.0100 VTU C2 C3 SINGLE y 1.422 0.0106 1.422 0.0106 @@ -258,21 +257,21 @@ VTU C13 C14 H22 109.516 1.50 VTU H20 C14 H21 109.418 1.57 VTU H20 C14 H22 109.418 1.57 VTU H21 C14 H22 109.418 1.57 -VTU O1 V O6 89.646 7.986 -VTU O1 V O3 89.646 7.986 -VTU O1 V O4 89.646 7.986 -VTU O1 V O5 167.611 8.927 -VTU O1 V O2 89.646 7.986 -VTU O6 V O3 168.529 10.065 -VTU O6 V O4 89.646 7.986 -VTU O6 V O5 89.646 7.986 -VTU O6 V O2 89.646 7.986 -VTU O3 V O4 89.646 7.986 -VTU O3 V O5 89.646 7.986 -VTU O3 V O2 89.646 7.986 -VTU O4 V O5 89.646 7.986 -VTU O4 V O2 168.529 10.065 -VTU O5 V O2 89.646 7.986 +VTU O1 V O6 89.65 7.99 +VTU O1 V O3 89.65 7.99 +VTU O1 V O4 89.65 7.99 +VTU O1 V O5 167.61 8.93 +VTU O1 V O2 89.65 7.99 +VTU O6 V O3 168.53 10.06 +VTU O6 V O4 89.65 7.99 +VTU O6 V O5 89.65 7.99 +VTU O6 V O2 89.65 7.99 +VTU O3 V O4 89.65 7.99 +VTU O3 V O5 89.65 7.99 +VTU O3 V O2 89.65 7.99 +VTU O4 V O5 89.65 7.99 +VTU O4 V O2 168.53 10.06 +VTU O5 V O2 89.65 7.99 loop_ _chem_comp_tor.comp_id @@ -284,36 +283,24 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VTU const_37 C2 C1 C4 NA1 0.000 0.0 1 -VTU const_40 O2 C1 C4 C6 0.000 0.0 1 -VTU const_33 C1 C4 NA1 C5 0.000 0.0 1 -VTU const_36 C6 C4 NA1 CN1 0.000 0.0 1 -VTU sp2_sp3_7 C5 NA1 CN1 H7 150.000 20.0 6 -VTU const_45 C11 C8 C9 C10 0.000 0.0 1 -VTU const_48 O4 C8 C9 O3 0.000 0.0 1 -VTU const_sp2_sp2_1 NA2 C11 C8 C9 0.000 0.0 1 -VTU const_sp2_sp2_4 C13 C11 C8 O4 0.000 0.0 1 -VTU const_17 C12 C10 C9 C8 0.000 0.0 1 -VTU const_20 H13 C10 C9 O3 0.000 0.0 1 -VTU const_13 C9 C10 C12 NA2 0.000 0.0 1 -VTU const_16 H13 C10 C12 H14 0.000 0.0 1 -VTU const_sp2_sp2_5 C8 C11 NA2 C12 0.000 0.0 1 -VTU const_sp2_sp2_8 C13 C11 NA2 CN2 0.000 0.0 1 -VTU sp2_sp3_14 NA2 C11 C13 C14 -90.000 20.0 6 -VTU const_sp2_sp2_9 C10 C12 NA2 C11 0.000 0.0 1 -VTU const_12 H14 C12 NA2 CN2 0.000 0.0 1 -VTU const_41 C4 C1 C2 C3 0.000 0.0 1 -VTU const_44 O2 C1 C2 O1 0.000 0.0 1 -VTU const_21 C1 C2 C3 C5 0.000 0.0 1 -VTU const_24 O1 C2 C3 H1 0.000 0.0 1 -VTU sp2_sp3_1 C12 NA2 CN2 H15 150.000 20.0 6 -VTU sp3_sp3_1 C11 C13 C14 H20 180.000 10.0 3 -VTU const_25 C2 C3 C5 NA1 0.000 0.0 1 -VTU const_28 H1 C3 C5 H2 0.000 0.0 1 -VTU const_29 C3 C5 NA1 C4 0.000 0.0 1 -VTU const_32 H2 C5 NA1 CN1 0.000 0.0 1 -VTU sp2_sp3_20 NA1 C4 C6 C7 -90.000 20.0 6 -VTU sp3_sp3_10 C4 C6 C7 H10 180.000 10.0 3 +VTU const_0 O2 C1 C4 C6 0.000 0.0 1 +VTU const_1 C6 C4 NA1 CN1 0.000 0.0 1 +VTU sp2_sp3_1 C5 NA1 CN1 H7 150.000 20.0 6 +VTU const_2 O4 C8 C9 O3 0.000 0.0 1 +VTU const_3 C13 C11 C8 O4 0.000 0.0 1 +VTU const_4 C12 C10 C9 O3 180.000 0.0 1 +VTU const_5 C9 C10 C12 NA2 0.000 0.0 1 +VTU const_6 C13 C11 NA2 CN2 0.000 0.0 1 +VTU sp2_sp3_2 NA2 C11 C13 C14 -90.000 20.0 6 +VTU const_7 C10 C12 NA2 CN2 180.000 0.0 1 +VTU const_8 O2 C1 C2 O1 0.000 0.0 1 +VTU const_9 O1 C2 C3 C5 180.000 0.0 1 +VTU sp2_sp3_3 C12 NA2 CN2 H15 150.000 20.0 6 +VTU sp3_sp3_1 C11 C13 C14 H20 180.000 10.0 3 +VTU const_10 C2 C3 C5 NA1 0.000 0.0 1 +VTU const_11 C3 C5 NA1 CN1 180.000 0.0 1 +VTU sp2_sp3_4 NA1 C4 C6 C7 -90.000 20.0 6 +VTU sp3_sp3_2 C4 C6 C7 H10 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id @@ -368,14 +355,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VTU acedrg 289 "dictionary generator" -VTU acedrg_database 12 "data source" -VTU rdkit 2019.09.1 "Chemoinformatics tool" -VTU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VTU servalcat 0.4.62 'optimization tool' +VTU acedrg 311 'dictionary generator' +VTU 'acedrg_database' 12 'data source' +VTU rdkit 2019.09.1 'Chemoinformatics tool' +VTU servalcat 0.4.93 'optimization tool' +VTU metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VTZ.cif b/v/VTZ.cif new file mode 100644 index 0000000000..f7afec98cb --- /dev/null +++ b/v/VTZ.cif @@ -0,0 +1,238 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VTZ VTZ 1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)V(IV)O4 NON-POLYMER 25 15 . + +data_comp_VTZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VTZ V V V V 9.00 1.710 -0.204 0.094 +VTZ C8 C8 C CR6 0 -0.695 -0.077 0.153 +VTZ C9 C9 C CR6 0 -0.298 1.268 -0.117 +VTZ C10 C10 C CR16 0 -1.315 2.239 -0.275 +VTZ C11 C11 C CR6 0 -2.054 -0.398 0.254 +VTZ C12 C12 C CR16 0 -2.618 1.879 -0.170 +VTZ C13 C13 C CH2 0 -2.377 -1.844 0.538 +VTZ C14 C14 C CH3 0 -2.488 -2.694 -0.716 +VTZ O2 O2 O O -1 2.368 -1.638 0.465 +VTZ O3 O3 O O 0 0.947 1.496 -0.195 +VTZ O4 O4 O OC -1 0.247 -0.896 0.283 +VTZ O5 O5 O O -1 1.871 0.152 1.668 +VTZ O6 O6 O O -1 1.756 -0.572 -1.484 +VTZ NA2 NA2 N NR6 0 -3.010 0.604 0.085 +VTZ CN2 CN2 C CH3 0 -4.465 0.340 0.177 +VTZ O1 O1 O O -1 3.507 0.482 -0.156 +VTZ H1 H1 H H 0 -1.084 3.137 -0.454 +VTZ H2 H2 H H 0 -3.273 2.545 -0.279 +VTZ H3 H3 H H 0 -1.690 -2.227 1.123 +VTZ H4 H4 H H 0 -3.200 -1.911 1.063 +VTZ H5 H5 H H 0 -2.696 -3.609 -0.470 +VTZ H6 H6 H H 0 -1.646 -2.673 -1.197 +VTZ H7 H7 H H 0 -3.192 -2.344 -1.284 +VTZ H11 H11 H H 0 -4.972 1.164 0.084 +VTZ H12 H12 H H 0 -4.675 -0.042 1.045 +VTZ H13 H13 H H 0 -4.731 -0.272 -0.529 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VTZ C8 C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>} +VTZ C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>} +VTZ C10 C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>} +VTZ C11 C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CCHH){1|C<3>,1|H<1>,1|O<1>} +VTZ C12 C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|O<1>} +VTZ C13 C(C[6a]C[6a]N[6a])(CH3)(H)2 +VTZ C14 C(CC[6a]HH)(H)3 +VTZ O2 O +VTZ O3 O(C[6a]C[6a]2) +VTZ O4 O(C[6a]C[6a]2) +VTZ O5 O +VTZ O6 O +VTZ NA2 N[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CH3){1|C<3>,1|H<1>,1|O<1>} +VTZ CN2 C(N[6a]C[6a]2)(H)3 +VTZ O1 O +VTZ H1 H(C[6a]C[6a]2) +VTZ H2 H(C[6a]C[6a]N[6a]) +VTZ H3 H(CC[6a]CH) +VTZ H4 H(CC[6a]CH) +VTZ H5 H(CCHH) +VTZ H6 H(CCHH) +VTZ H7 H(CCHH) +VTZ H11 H(CN[6a]HH) +VTZ H12 H(CN[6a]HH) +VTZ H13 H(CN[6a]HH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VTZ O6 V SINGLE n 1.62 0.03 1.62 0.03 +VTZ O5 V SINGLE n 1.62 0.03 1.62 0.03 +VTZ O4 V SINGLE n 1.62 0.03 1.62 0.03 +VTZ V O2 SINGLE n 1.62 0.03 1.62 0.03 +VTZ V O3 SINGLE n 1.94 0.15 1.94 0.15 +VTZ V O1 SINGLE n 1.94 0.15 1.94 0.15 +VTZ C8 O4 SINGLE n 1.249 0.0200 1.249 0.0200 +VTZ C13 C14 SINGLE n 1.512 0.0200 1.512 0.0200 +VTZ C11 C13 SINGLE n 1.500 0.0100 1.500 0.0100 +VTZ C8 C11 DOUBLE y 1.392 0.0120 1.392 0.0120 +VTZ C8 C9 SINGLE y 1.443 0.0200 1.443 0.0200 +VTZ C11 NA2 SINGLE y 1.382 0.0100 1.382 0.0100 +VTZ C9 O3 DOUBLE n 1.269 0.0109 1.269 0.0109 +VTZ C9 C10 SINGLE y 1.422 0.0106 1.422 0.0106 +VTZ NA2 CN2 SINGLE n 1.474 0.0100 1.474 0.0100 +VTZ C12 NA2 SINGLE y 1.351 0.0100 1.351 0.0100 +VTZ C10 C12 DOUBLE y 1.358 0.0100 1.358 0.0100 +VTZ C10 H1 SINGLE n 1.085 0.0150 0.944 0.0127 +VTZ C12 H2 SINGLE n 1.085 0.0150 0.941 0.0190 +VTZ C13 H3 SINGLE n 1.092 0.0100 0.981 0.0200 +VTZ C13 H4 SINGLE n 1.092 0.0100 0.981 0.0200 +VTZ C14 H5 SINGLE n 1.092 0.0100 0.970 0.0138 +VTZ C14 H6 SINGLE n 1.092 0.0100 0.970 0.0138 +VTZ C14 H7 SINGLE n 1.092 0.0100 0.970 0.0138 +VTZ CN2 H11 SINGLE n 1.092 0.0100 0.971 0.0200 +VTZ CN2 H12 SINGLE n 1.092 0.0100 0.971 0.0200 +VTZ CN2 H13 SINGLE n 1.092 0.0100 0.971 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VTZ V O4 C8 109.47 5.0 +VTZ V O3 C9 109.47 5.0 +VTZ O4 C8 C11 123.852 2.85 +VTZ O4 C8 C9 116.261 1.50 +VTZ C11 C8 C9 119.887 1.50 +VTZ C8 C9 O3 116.912 1.50 +VTZ C8 C9 C10 118.643 1.50 +VTZ O3 C9 C10 124.444 1.50 +VTZ C9 C10 C12 120.574 1.50 +VTZ C9 C10 H1 119.573 1.50 +VTZ C12 C10 H1 119.854 1.50 +VTZ C13 C11 C8 120.969 2.64 +VTZ C13 C11 NA2 119.531 3.00 +VTZ C8 C11 NA2 119.500 1.50 +VTZ NA2 C12 C10 121.729 1.50 +VTZ NA2 C12 H2 119.234 1.50 +VTZ C10 C12 H2 119.037 1.50 +VTZ C14 C13 C11 112.502 1.50 +VTZ C14 C13 H3 109.226 3.00 +VTZ C14 C13 H4 109.226 3.00 +VTZ C11 C13 H3 109.059 1.50 +VTZ C11 C13 H4 109.059 1.50 +VTZ H3 C13 H4 106.738 3.00 +VTZ C13 C14 H5 109.516 1.50 +VTZ C13 C14 H6 109.516 1.50 +VTZ C13 C14 H7 109.516 1.50 +VTZ H5 C14 H6 109.418 1.57 +VTZ H5 C14 H7 109.418 1.57 +VTZ H6 C14 H7 109.418 1.57 +VTZ C11 NA2 CN2 121.074 2.15 +VTZ C11 NA2 C12 119.666 1.50 +VTZ CN2 NA2 C12 119.260 1.50 +VTZ NA2 CN2 H11 109.458 1.50 +VTZ NA2 CN2 H12 109.458 1.50 +VTZ NA2 CN2 H13 109.458 1.50 +VTZ H11 CN2 H12 109.413 3.00 +VTZ H11 CN2 H13 109.413 3.00 +VTZ H12 CN2 H13 109.413 3.00 +VTZ O6 V O5 167.61 8.93 +VTZ O6 V O4 89.65 7.99 +VTZ O6 V O2 89.65 7.99 +VTZ O6 V O3 89.65 7.99 +VTZ O6 V O1 89.65 7.99 +VTZ O5 V O4 89.65 7.99 +VTZ O5 V O2 89.65 7.99 +VTZ O5 V O3 89.65 7.99 +VTZ O5 V O1 89.65 7.99 +VTZ O4 V O2 89.65 7.99 +VTZ O4 V O3 89.65 7.99 +VTZ O4 V O1 168.53 10.06 +VTZ O2 V O3 168.53 10.06 +VTZ O2 V O1 89.65 7.99 +VTZ O3 V O1 89.65 7.99 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +VTZ const_0 O4 C8 C9 O3 0.000 0.0 1 +VTZ const_1 C13 C11 C8 O4 0.000 0.0 1 +VTZ sp2_sp3_1 C11 NA2 CN2 H11 150.000 20.0 6 +VTZ const_2 C12 C10 C9 O3 180.000 0.0 1 +VTZ const_3 C9 C10 C12 NA2 0.000 0.0 1 +VTZ const_4 C13 C11 NA2 CN2 0.000 0.0 1 +VTZ sp2_sp3_2 C8 C11 C13 C14 -90.000 20.0 6 +VTZ const_5 C10 C12 NA2 CN2 180.000 0.0 1 +VTZ sp3_sp3_1 C11 C13 C14 H5 180.000 10.0 3 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +VTZ plan-1 C10 0.020 +VTZ plan-1 C11 0.020 +VTZ plan-1 C12 0.020 +VTZ plan-1 C13 0.020 +VTZ plan-1 C8 0.020 +VTZ plan-1 C9 0.020 +VTZ plan-1 CN2 0.020 +VTZ plan-1 H1 0.020 +VTZ plan-1 H2 0.020 +VTZ plan-1 NA2 0.020 +VTZ plan-1 O3 0.020 +VTZ plan-1 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +VTZ ring-1 C8 YES +VTZ ring-1 C9 YES +VTZ ring-1 C10 YES +VTZ ring-1 C11 YES +VTZ ring-1 C12 YES +VTZ ring-1 NA2 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VTZ acedrg 311 'dictionary generator' +VTZ 'acedrg_database' 12 'data source' +VTZ rdkit 2019.09.1 'Chemoinformatics tool' +VTZ servalcat 0.4.93 'optimization tool' +VTZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VV2.cif b/v/VV2.cif index fa0c8ac763..cb13d62cd2 100644 --- a/v/VV2.cif +++ b/v/VV2.cif @@ -13,19 +13,20 @@ data_comp_VV2 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VV2 S4 S S -2.00 97.947 10.216 81.638 -VV2 S2 S S -2.00 95.120 7.721 81.716 -VV2 S3 S S -2.00 95.457 10.127 79.706 -VV2 FE2 FE FE 0.00 94.664 9.903 81.778 -VV2 FE4 FE FE 0.00 97.243 8.136 81.018 -VV2 FE3 FE FE 0.00 96.493 9.058 83.033 -VV2 FE5 FE FE 0.00 97.077 11.601 80.122 +VV2 S4 S4 S S -2.00 98.314 10.306 81.854 +VV2 S2 S2 S S -2.00 95.336 7.631 82.372 +VV2 S3 S3 S S -2.00 95.122 10.335 79.384 +VV2 FE2 FE2 FE FE 0.00 95.052 9.831 81.658 +VV2 FE4 FE4 FE FE 0.00 96.943 8.623 81.007 +VV2 FE3 FE3 FE FE 0.00 96.744 9.276 83.234 +VV2 FE5 FE5 FE FE 0.00 96.996 11.397 80.272 loop_ _chem_comp_bond.comp_id @@ -36,25 +37,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VV2 S4 FE5 SING 2.23 0.02 2.23 0.02 -VV2 S2 FE2 SING 2.23 0.02 2.23 0.02 -VV2 S3 FE5 SING 2.23 0.02 2.23 0.02 -VV2 S2 FE3 SING 2.33 0.06 2.33 0.06 -VV2 FE3 S4 SING 2.33 0.06 2.33 0.06 -VV2 FE2 S3 SING 2.23 0.02 2.23 0.02 -VV2 S2 FE4 SING 2.27 0.04 2.27 0.04 -VV2 S4 FE4 SING 2.28 0.04 2.28 0.04 +VV2 S4 FE5 SING 2.33 0.1 2.33 0.1 +VV2 S2 FE2 SING 2.33 0.1 2.33 0.1 +VV2 S3 FE5 SING 2.33 0.1 2.33 0.1 +VV2 S2 FE3 SING 2.33 0.1 2.33 0.1 +VV2 FE3 S4 SING 2.33 0.1 2.33 0.1 +VV2 FE2 S3 SING 2.33 0.1 2.33 0.1 +VV2 S2 FE4 SING 2.33 0.1 2.33 0.1 +VV2 S4 FE4 SING 2.33 0.1 2.33 0.1 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VV2 acedrg 302 'dictionary generator' +VV2 acedrg 311 'dictionary generator' VV2 'acedrg_database' 12 'data source' VV2 rdkit 2019.09.1 'Chemoinformatics tool' -VV2 servalcat 0.4.92 'optimization tool' -VV2 metalCoord 0.1.51 'metal coordination analysis' +VV2 metalCoord 0.1.63 'metal coordination analysis' +VV2 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -63,7 +64,7 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VV2 S3 FE2 S2 90.0 5.0 -VV2 S2 FE3 S4 109.471 5.0 -VV2 S2 FE4 S4 109.495 7.609 -VV2 S3 FE5 S4 90.0 5.0 +VV2 S2 FE2 S3 120.0 5.0 +VV2 S2 FE3 S4 120.0 5.0 +VV2 S2 FE4 S4 120.0 5.0 +VV2 S4 FE5 S3 120.0 5.0 diff --git a/v/VV6.cif b/v/VV6.cif index 6beefacf02..fd661f4adc 100644 --- a/v/VV6.cif +++ b/v/VV6.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VV6 VV6 . NON-POLYMER 29 17 . data_comp_VV6 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,41 +20,41 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VV6 V02 V02 V V 5.00 -48.156 22.264 21.984 -VV6 V06 V06 V V 5.00 -53.041 27.506 21.549 -VV6 V05 V05 V V 6.00 -51.305 25.092 21.561 -VV6 V04 V04 V V 4.00 -52.692 22.101 21.321 -VV6 V03 V03 V V 4.00 -50.798 21.568 21.679 -VV6 V01 V01 V V 6.00 -47.613 20.751 25.006 -VV6 O01 O01 O O -1 -47.876 22.356 25.209 -VV6 O02 O02 O O -1 -47.805 20.328 26.952 -VV6 O03 O03 O O -1 -46.084 20.158 25.057 -VV6 O04 O04 O O -1 -48.885 19.747 24.753 -VV6 O05 O05 O O -2 -49.772 22.592 22.844 -VV6 O06 O06 O O -1 -47.131 23.708 22.554 -VV6 O07 O07 O O -2 -47.458 20.882 23.017 -VV6 O08 O08 O O -1 -52.140 28.659 22.268 -VV6 O09 O09 O O -1 -49.703 25.199 21.279 -VV6 O10 O10 O O -1 -53.947 28.179 20.373 -VV6 O11 O11 O O -1 -51.574 25.071 23.169 -VV6 O12 O12 O O -1 -53.811 21.848 19.857 -VV6 O13 O13 O O -2 -52.061 26.376 20.901 -VV6 O14 O14 O O -2 -51.883 23.721 20.896 -VV6 O15 O15 O O -1 -53.905 22.623 22.631 -VV6 O16 O16 O O -1 -54.015 26.809 22.655 -VV6 O17 O17 O O -2 -49.991 20.257 20.635 -VV6 H1 H1 H H 0 -48.719 22.495 25.351 -VV6 H2 H2 H H 0 -48.645 20.279 27.155 -VV6 H3 H3 H H 0 -46.111 19.296 25.130 -VV6 H4 H4 H H 0 -49.624 20.188 24.846 -VV6 H5 H5 H H 0 -47.651 24.322 22.875 -VV6 H6 H6 H H 0 -52.661 29.234 22.652 -VV6 H7 H7 H H 0 -49.569 25.614 20.531 -VV6 H8 H8 H H 0 -54.578 27.630 20.145 -VV6 H9 H9 H H 0 -52.364 24.754 23.325 -VV6 H10 H10 H H 0 -54.587 21.578 20.130 -VV6 H11 H11 H H 0 -54.713 22.514 22.336 -VV6 H12 H12 H H 0 -54.705 26.468 22.258 +VV6 V04 V04 V V 4.00 -52.721 22.612 22.224 +VV6 V06 V06 V V 5.00 -53.022 27.341 21.536 +VV6 V05 V05 V V 6.00 -51.555 25.053 21.316 +VV6 V03 V03 V V 4.00 -50.611 20.693 22.444 +VV6 V02 V02 V V 5.00 -48.083 22.368 22.142 +VV6 V01 V01 V V 6.00 -47.625 20.852 25.051 +VV6 O01 O01 O O -1 -47.864 22.454 25.311 +VV6 O02 O02 O O -1 -48.057 20.383 26.947 +VV6 O03 O03 O O -1 -46.141 20.224 25.356 +VV6 O04 O04 O O -1 -48.825 19.860 24.537 +VV6 O05 O05 O O -2 -49.763 22.266 22.962 +VV6 O06 O06 O O -1 -47.449 24.018 22.749 +VV6 O07 O07 O O -2 -46.980 21.090 23.169 +VV6 O08 O08 O O -1 -52.257 28.108 22.754 +VV6 O09 O09 O O -1 -50.120 24.551 20.728 +VV6 O10 O10 O O -1 -53.754 28.441 20.582 +VV6 O11 O11 O O -1 -51.450 25.199 22.937 +VV6 O12 O12 O O -1 -53.238 21.140 21.212 +VV6 O13 O13 O O -2 -51.935 26.497 20.651 +VV6 O14 O14 O O -2 -52.703 23.958 20.941 +VV6 O15 O15 O O -1 -54.288 22.999 23.147 +VV6 O16 O16 O O -1 -54.144 26.328 22.148 +VV6 O17 O17 O O -1 -49.657 19.377 21.541 +VV6 H1 H1 H H 0 -48.707 22.601 25.447 +VV6 H2 H2 H H 0 -48.916 20.326 27.041 +VV6 H3 H3 H H 0 -46.223 19.400 25.611 +VV6 H4 H4 H H 0 -49.592 20.209 24.734 +VV6 H5 H5 H H 0 -48.118 24.547 22.899 +VV6 H6 H6 H H 0 -52.842 28.431 23.305 +VV6 H7 H7 H H 0 -50.254 23.993 20.079 +VV6 H8 H8 H H 0 -54.527 28.644 20.916 +VV6 H9 H9 H H 0 -52.152 24.851 23.304 +VV6 H10 H10 H H 0 -54.102 21.120 21.152 +VV6 H11 H11 H H 0 -54.971 22.765 22.668 +VV6 H12 H12 H H 0 -54.831 26.784 22.412 loop_ _chem_comp_acedrg.comp_id @@ -101,29 +100,29 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VV6 O12 V04 SING n 1.86 0.19 1.86 0.19 -VV6 O10 V06 SING n 1.63 0.04 1.63 0.04 -VV6 O13 V05 SING n 1.63 0.04 1.63 0.04 -VV6 O13 V06 SING n 1.63 0.04 1.63 0.04 -VV6 O14 V04 SING n 1.86 0.19 1.86 0.19 -VV6 O14 V05 SING n 1.63 0.04 1.63 0.04 -VV6 O17 V03 DOUB n 1.86 0.19 1.86 0.19 -VV6 O09 V05 SING n 1.63 0.04 1.63 0.04 -VV6 V04 V03 SING n 2.0 0.01 2.0 0.01 -VV6 V04 V03 SING n 2.0 0.01 2.0 0.01 -VV6 V04 O15 SING n 1.86 0.19 1.86 0.19 -VV6 V05 O11 SING n 1.63 0.04 1.63 0.04 -VV6 V06 O08 SING n 1.63 0.04 1.63 0.04 -VV6 V06 O16 SING n 1.63 0.04 1.63 0.04 -VV6 V03 O05 SING n 1.86 0.19 1.86 0.19 -VV6 V02 O05 SING n 1.86 0.19 1.86 0.19 -VV6 V02 O06 SING n 1.86 0.19 1.86 0.19 -VV6 V02 O07 SING n 1.86 0.19 1.86 0.19 -VV6 O07 V01 SING n 2.0 0.04 2.0 0.04 -VV6 O03 V01 SING n 1.64 0.03 1.64 0.03 -VV6 O04 V01 SING n 1.64 0.03 1.64 0.03 -VV6 V01 O01 SING n 1.64 0.03 1.64 0.03 -VV6 V01 O02 SING n 2.0 0.04 2.0 0.04 +VV6 O12 V04 SINGLE n 1.86 0.19 1.86 0.19 +VV6 O10 V06 SINGLE n 1.63 0.04 1.63 0.04 +VV6 O13 V05 SINGLE n 1.63 0.04 1.63 0.04 +VV6 O13 V06 SINGLE n 1.63 0.04 1.63 0.04 +VV6 O14 V04 SINGLE n 1.86 0.19 1.86 0.19 +VV6 O14 V05 SINGLE n 1.63 0.04 1.63 0.04 +VV6 O17 V03 SINGLE n 1.86 0.19 1.86 0.19 +VV6 O09 V05 SINGLE n 1.63 0.04 1.63 0.04 +VV6 V04 V03 SINGLE n 2.860 0.04 2.860 0.04 +VV6 V04 V03 SINGLE n 2.860 0.04 2.860 0.04 +VV6 V04 O15 SINGLE n 1.86 0.19 1.86 0.19 +VV6 V05 O11 SINGLE n 1.63 0.04 1.63 0.04 +VV6 V06 O08 SINGLE n 1.63 0.04 1.63 0.04 +VV6 V06 O16 SINGLE n 1.63 0.04 1.63 0.04 +VV6 V03 O05 SINGLE n 1.86 0.19 1.86 0.19 +VV6 V02 O05 SINGLE n 1.86 0.19 1.86 0.19 +VV6 V02 O06 SINGLE n 1.86 0.19 1.86 0.19 +VV6 V02 O07 SINGLE n 1.86 0.19 1.86 0.19 +VV6 O07 V01 SINGLE n 2.0 0.04 2.0 0.04 +VV6 O03 V01 SINGLE n 1.64 0.03 1.64 0.03 +VV6 O04 V01 SINGLE n 1.64 0.03 1.64 0.03 +VV6 V01 O01 SINGLE n 1.64 0.03 1.64 0.03 +VV6 V01 O02 SINGLE n 2.0 0.04 2.0 0.04 VV6 O01 H1 SINGLE n 0.972 0.0180 0.866 0.0200 VV6 O02 H2 SINGLE n 0.972 0.0180 0.866 0.0200 VV6 O03 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -144,61 +143,59 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VV6 V04 O12 H10 109.47 5.0 -VV6 V04 O15 H11 109.47 5.0 -VV6 V06 O10 H8 109.47 5.0 -VV6 V06 O08 H6 109.47 5.0 -VV6 V06 O16 H12 109.47 5.0 -VV6 V05 O09 H7 109.47 5.0 -VV6 V05 O11 H9 109.47 5.0 -VV6 V02 O06 H5 109.47 5.0 -VV6 V01 O03 H3 109.47 5.0 -VV6 V01 O04 H4 109.47 5.0 -VV6 V01 O01 H1 109.47 5.0 -VV6 V01 O02 H2 109.47 5.0 -VV6 O04 V01 O03 119.941 9.227 -VV6 O04 V01 O07 90.478 6.018 -VV6 O04 V01 O02 90.478 6.018 -VV6 O04 V01 O01 119.941 9.227 -VV6 O03 V01 O07 90.478 6.018 -VV6 O03 V01 O02 90.478 6.018 -VV6 O03 V01 O01 119.941 9.227 -VV6 O07 V01 O02 165.064 6.072 -VV6 O07 V01 O01 90.478 6.018 -VV6 O02 V01 O01 90.478 6.018 -VV6 O05 V02 O06 101.532 5.0 -VV6 O05 V02 O07 101.535 5.0 -VV6 O06 V02 O07 101.535 5.0 -VV6 O17 V03 O05 120.001 5.0 -VV6 O12 V04 O14 101.535 5.0 -VV6 O12 V04 O15 101.535 5.0 -VV6 O14 V04 O15 101.532 5.0 -VV6 O11 V05 O14 109.435 2.647 -VV6 O11 V05 O09 109.435 2.647 -VV6 O11 V05 O13 109.435 2.647 -VV6 O14 V05 O09 109.435 2.647 -VV6 O14 V05 O13 109.435 2.647 -VV6 O09 V05 O13 109.435 2.647 -VV6 O10 V06 O13 109.435 2.647 -VV6 O10 V06 O16 109.435 2.647 -VV6 O10 V06 O08 109.435 2.647 -VV6 O13 V06 O16 109.435 2.647 -VV6 O13 V06 O08 109.435 2.647 -VV6 O16 V06 O08 109.435 2.647 +VV6 V04 O12 H10 109.47 5.0 +VV6 V04 O14 V05 109.47 5.0 +VV6 V04 O15 H11 109.47 5.0 +VV6 V06 O10 H8 109.47 5.0 +VV6 V06 O13 V05 109.47 5.0 +VV6 V06 O08 H6 109.47 5.0 +VV6 V06 O16 H12 109.47 5.0 +VV6 V05 O09 H7 109.47 5.0 +VV6 V05 O11 H9 109.47 5.0 +VV6 V03 O05 V02 109.47 5.0 +VV6 V02 O06 H5 109.47 5.0 +VV6 V02 O07 V01 109.47 5.0 +VV6 V01 O03 H3 109.47 5.0 +VV6 V01 O04 H4 109.47 5.0 +VV6 V01 O01 H1 109.47 5.0 +VV6 V01 O02 H2 109.47 5.0 +VV6 O07 V01 O03 90.48 6.02 +VV6 O07 V01 O04 90.48 6.02 +VV6 O07 V01 O01 90.48 6.02 +VV6 O07 V01 O02 165.06 6.07 +VV6 O03 V01 O04 119.94 9.23 +VV6 O03 V01 O01 119.94 9.23 +VV6 O03 V01 O02 90.48 6.02 +VV6 O04 V01 O01 119.94 9.23 +VV6 O04 V01 O02 90.48 6.02 +VV6 O01 V01 O02 90.48 6.02 +VV6 O05 V02 O06 101.53 5.0 +VV6 O05 V02 O07 101.54 5.0 +VV6 O06 V02 O07 101.54 5.0 +VV6 O17 V03 O05 120.0 5.0 +VV6 O12 V04 O14 101.54 5.0 +VV6 O12 V04 O15 101.54 5.0 +VV6 O14 V04 O15 101.53 5.0 +VV6 O13 V05 O14 109.44 2.65 +VV6 O13 V05 O09 109.44 2.65 +VV6 O13 V05 O11 109.44 2.65 +VV6 O14 V05 O09 109.44 2.65 +VV6 O14 V05 O11 109.44 2.65 +VV6 O09 V05 O11 109.44 2.65 +VV6 O10 V06 O13 109.44 2.65 +VV6 O10 V06 O08 109.44 2.65 +VV6 O10 V06 O16 109.44 2.65 +VV6 O13 V06 O08 109.44 2.65 +VV6 O13 V06 O16 109.44 2.65 +VV6 O08 V06 O16 109.44 2.65 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VV6 acedrg 290 "dictionary generator" -VV6 acedrg_database 12 "data source" -VV6 rdkit 2019.09.1 "Chemoinformatics tool" -VV6 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VV6 servalcat 0.4.62 'optimization tool' +VV6 acedrg 311 'dictionary generator' +VV6 'acedrg_database' 12 'data source' +VV6 rdkit 2019.09.1 'Chemoinformatics tool' +VV6 servalcat 0.4.93 'optimization tool' +VV6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VVB.cif b/v/VVB.cif index a9c41a643f..3dd6e81ac9 100644 --- a/v/VVB.cif +++ b/v/VVB.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VVB VVB bis(oxidanyl)vanadium NON-POLYMER 4 2 . data_comp_VVB - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,11 +20,11 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VVB V5 V5 V V 2.00 -6.365 17.130 2.117 -VVB O12 O12 O O -1 -5.700 18.851 2.361 -VVB O13 O13 O O -1 -7.232 16.262 3.515 -VVB H1 H1 H H 0 -6.360 19.406 2.439 -VVB H2 H2 H H 0 -8.089 16.329 3.408 +VVB V5 V5 V V 2.00 -6.173 17.067 2.139 +VVB O12 O12 O O -1 -6.468 18.878 2.442 +VVB O13 O13 O O -1 -7.320 16.291 3.381 +VVB H1 H1 H H 0 -7.320 19.032 2.468 +VVB H2 H2 H H 0 -8.141 16.437 3.147 loop_ _chem_comp_acedrg.comp_id @@ -46,8 +45,8 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VVB V5 O12 SING n 1.86 0.19 1.86 0.19 -VVB V5 O13 SING n 1.86 0.19 1.86 0.19 +VVB V5 O12 SINGLE n 1.86 0.19 1.86 0.19 +VVB V5 O13 SINGLE n 1.86 0.19 1.86 0.19 VVB O12 H1 SINGLE n 0.972 0.0180 0.866 0.0200 VVB O13 H2 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -58,23 +57,17 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VVB V5 O12 H1 109.47 5.0 -VVB V5 O13 H2 109.47 5.0 -VVB O12 V5 O13 120.001 5.0 +VVB V5 O12 H1 109.47 5.0 +VVB V5 O13 H2 109.47 5.0 +VVB O12 V5 O13 101.54 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VVB acedrg 289 "dictionary generator" -VVB acedrg_database 12 "data source" -VVB rdkit 2019.09.1 "Chemoinformatics tool" -VVB servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VVB servalcat 0.4.62 'optimization tool' +VVB acedrg 311 'dictionary generator' +VVB 'acedrg_database' 12 'data source' +VVB rdkit 2019.09.1 'Chemoinformatics tool' +VVB servalcat 0.4.93 'optimization tool' +VVB metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VVO.cif b/v/VVO.cif index cc4f65268b..a3de48f16e 100644 --- a/v/VVO.cif +++ b/v/VVO.cif @@ -16,11 +16,11 @@ _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge -_chem_comp_atom.x -_chem_comp_atom.y -_chem_comp_atom.z -VVO O1 O O -2.00 68.962 5.723 78.629 -VVO V1 V V 2.00 67.154 5.362 78.389 +_chem_comp_atom.model_Cartn_x +_chem_comp_atom.model_Cartn_y +_chem_comp_atom.model_Cartn_z +VVO O1 O O -2.00 68.973 5.913 78.983 +VVO V1 V V 2.00 67.143 5.172 78.035 loop_ _chem_comp_bond.comp_id @@ -31,15 +31,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VVO V1 O1 DOUB 1.86 0.19 1.86 0.19 +VVO V1 O1 DOUB 2.19 0.2 2.19 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VVO acedrg 302 'dictionary generator' +VVO acedrg 311 'dictionary generator' VVO 'acedrg_database' 12 'data source' VVO rdkit 2019.09.1 'Chemoinformatics tool' -VVO metalCoord 0.1.51 'metal coordination analysis' -VVO servalcat 0.4.92 'optimization tool' +VVO metalCoord 0.1.63 'metal coordination analysis' +VVO servalcat 0.4.93 'optimization tool' diff --git a/v/VVU.cif b/v/VVU.cif index 64088a1ff9..29b16f3e76 100644 --- a/v/VVU.cif +++ b/v/VVU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level VVU VVU "dirhodium (II) tetraacetate" NON-POLYMER 32 16 . data_comp_VVU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -VVU RH1 RH1 RH RH 4.00 40.191 -3.814 17.778 -VVU RH2 RH2 RH RH 4.00 41.603 -2.497 18.360 -VVU C1 C1 C CH1 0 42.383 -3.471 15.178 -VVU C2 C2 C CH3 0 43.428 -4.426 14.806 -VVU C3 C3 C CH1 0 39.097 -0.701 16.877 -VVU C4 C4 C CH3 0 39.129 -0.138 15.527 -VVU C5 C5 C CH1 0 42.699 -5.612 19.254 -VVU C6 C6 C CH3 0 42.672 -6.179 20.603 -VVU C7 C7 C CH1 0 39.410 -2.840 20.964 -VVU O2 O2 O OC -1 42.598 -2.739 16.352 -VVU O3 O3 O OC -1 39.194 -3.570 19.788 -VVU O4 O4 O OC -1 40.549 -2.307 20.347 -VVU O1 O1 O OC -1 41.244 -4.004 15.795 -VVU O0 O0 O OC -1 41.463 -5.482 18.608 -VVU O9 O9 O OC -1 42.818 -4.219 19.166 -VVU O7 O7 O OC -1 38.978 -2.094 16.969 -VVU O8 O8 O OC -1 40.331 -0.829 17.528 -VVU C8 C8 C CH3 0 38.366 -1.885 21.338 -VVU H1 H1 H H 0 42.144 -2.888 14.436 -VVU H2 H2 H H 0 43.063 -5.077 14.184 -VVU H3 H3 H H 0 43.747 -4.881 15.602 -VVU H4 H4 H H 0 44.164 -3.951 14.386 -VVU H5 H5 H H 0 38.444 -0.252 17.442 -VVU H6 H6 H H 0 38.309 -0.370 15.061 -VVU H7 H7 H H 0 39.890 -0.501 15.045 -VVU H8 H8 H H 0 39.210 0.828 15.582 -VVU H9 H9 H H 0 43.350 -6.059 18.686 -VVU H10 H10 H H 0 42.291 -7.071 20.570 -VVU H11 H11 H H 0 42.130 -5.615 21.179 -VVU H12 H12 H H 0 43.577 -6.224 20.951 -VVU H13 H13 H H 0 39.649 -3.424 21.704 -VVU H14 H14 H H 0 37.529 -2.359 21.469 -VVU H15 H15 H H 0 38.261 -1.229 20.630 -VVU H16 H16 H H 0 38.619 -1.438 22.162 +VVU RH1 RH1 RH RH 4.00 40.100 -3.874 17.990 +VVU RH2 RH2 RH RH 4.00 41.539 -2.429 18.607 +VVU C1 C1 C CH1 0 42.415 -3.894 15.724 +VVU C2 C2 C CH3 0 42.876 -3.776 14.337 +VVU C3 C3 C CH1 0 39.556 -1.146 16.599 +VVU C4 C4 C CH3 0 38.748 -0.081 15.997 +VVU C5 C5 C CH1 0 42.712 -5.456 19.166 +VVU C6 C6 C CH3 0 43.295 -6.494 20.022 +VVU C7 C7 C CH1 0 39.113 -2.351 20.530 +VVU O2 O2 O OC -1 42.760 -2.761 16.501 +VVU O3 O3 O OC -1 39.095 -3.695 20.086 +VVU O4 O4 O OC -1 40.472 -1.970 20.601 +VVU O1 O1 O OC -1 41.013 -4.080 15.808 +VVU O0 O0 O OC -1 41.369 -5.741 18.819 +VVU O9 O9 O OC -1 42.746 -4.178 19.772 +VVU O7 O7 O OC -1 38.764 -2.160 17.188 +VVU O8 O8 O OC -1 40.420 -0.668 17.612 +VVU C8 C8 C CH3 0 38.407 -2.164 21.801 +VVU H1 H1 H H 0 42.847 -4.673 16.115 +VVU H2 H2 H H 0 42.440 -3.017 13.916 +VVU H3 H3 H H 0 42.655 -4.588 13.854 +VVU H4 H4 H H 0 43.838 -3.643 14.329 +VVU H5 H5 H H 0 40.098 -1.545 15.898 +VVU H6 H6 H H 0 38.192 0.327 16.680 +VVU H7 H7 H H 0 38.185 -0.459 15.301 +VVU H8 H8 H H 0 39.336 0.589 15.611 +VVU H9 H9 H H 0 43.237 -5.418 18.347 +VVU H10 H10 H H 0 43.275 -7.346 19.556 +VVU H11 H11 H H 0 42.781 -6.560 20.843 +VVU H12 H12 H H 0 44.214 -6.260 20.231 +VVU H13 H13 H H 0 38.674 -1.799 19.859 +VVU H14 H14 H H 0 38.823 -2.714 22.485 +VVU H15 H15 H H 0 37.477 -2.425 21.695 +VVU H16 H16 H H 0 38.455 -1.230 22.061 loop_ _chem_comp_acedrg.comp_id @@ -103,15 +102,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -VVU O1 RH1 SING n 2.29 0.16 2.29 0.16 -VVU O2 RH2 SING n 2.29 0.16 2.29 0.16 -VVU O7 RH1 SING n 2.29 0.16 2.29 0.16 -VVU O8 RH2 SING n 2.29 0.16 2.29 0.16 -VVU RH1 RH2 SING n 2.35 0.10 2.35 0.10 -VVU RH1 O0 SING n 2.29 0.16 2.29 0.16 -VVU RH1 O3 SING n 2.29 0.16 2.29 0.16 -VVU RH2 O9 SING n 2.29 0.16 2.29 0.16 -VVU RH2 O4 SING n 2.29 0.16 2.29 0.16 +VVU O1 RH1 SINGLE n 2.29 0.16 2.29 0.16 +VVU O2 RH2 SINGLE n 2.29 0.16 2.29 0.16 +VVU O7 RH1 SINGLE n 2.29 0.16 2.29 0.16 +VVU O8 RH2 SINGLE n 2.29 0.16 2.29 0.16 +VVU RH1 O0 SINGLE n 2.29 0.16 2.29 0.16 +VVU RH1 O3 SINGLE n 2.29 0.16 2.29 0.16 +VVU RH2 O9 SINGLE n 2.29 0.16 2.29 0.16 +VVU RH2 O4 SINGLE n 2.29 0.16 2.29 0.16 VVU C1 C2 SINGLE n 1.467 0.0200 1.467 0.0200 VVU C1 O1 SINGLE n 1.416 0.0200 1.416 0.0200 VVU C1 O2 SINGLE n 1.416 0.0200 1.416 0.0200 @@ -148,14 +146,14 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -VVU RH1 O1 C1 180.00 5.0 -VVU RH1 O7 C3 180.00 5.0 -VVU RH1 O0 C5 180.00 5.0 -VVU RH1 O3 C7 180.00 5.0 -VVU RH2 O2 C1 180.00 5.0 -VVU RH2 O8 C3 180.00 5.0 -VVU RH2 O9 C5 180.00 5.0 -VVU RH2 O4 C7 180.00 5.0 +VVU RH1 O1 C1 109.47 5.0 +VVU RH1 O7 C3 109.47 5.0 +VVU RH1 O0 C5 109.47 5.0 +VVU RH1 O3 C7 109.47 5.0 +VVU RH2 O2 C1 109.47 5.0 +VVU RH2 O8 C3 109.47 5.0 +VVU RH2 O9 C5 109.47 5.0 +VVU RH2 O4 C7 109.47 5.0 VVU C2 C1 O1 113.213 3.00 VVU C2 C1 O2 113.213 3.00 VVU C2 C1 H1 109.125 3.00 @@ -227,10 +225,10 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -VVU sp3_sp3_4 O1 C1 C2 H2 60.000 10.0 3 -VVU sp3_sp3_13 O7 C3 C4 H6 60.000 10.0 3 -VVU sp3_sp3_22 O0 C5 C6 H10 60.000 10.0 3 -VVU sp3_sp3_31 O3 C7 C8 H14 60.000 10.0 3 +VVU sp3_sp3_1 O1 C1 C2 H2 60.000 10.0 3 +VVU sp3_sp3_2 O7 C3 C4 H6 60.000 10.0 3 +VVU sp3_sp3_3 O0 C5 C6 H10 60.000 10.0 3 +VVU sp3_sp3_4 O3 C7 C8 H14 60.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -250,14 +248,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -VVU acedrg 288 "dictionary generator" -VVU acedrg_database 12 "data source" -VVU rdkit 2019.09.1 "Chemoinformatics tool" -VVU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -VVU servalcat 0.4.62 'optimization tool' +VVU acedrg 311 'dictionary generator' +VVU 'acedrg_database' 12 'data source' +VVU rdkit 2019.09.1 'Chemoinformatics tool' +VVU servalcat 0.4.93 'optimization tool' +VVU metalCoord 0.1.63 'metal coordination analysis' diff --git a/v/VW5.cif b/v/VW5.cif new file mode 100644 index 0000000000..2c6e1ad7b3 --- /dev/null +++ b/v/VW5.cif @@ -0,0 +1,127 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +VW5 VW5 "dirhodium (II) oxide" NON-POLYMER 16 8 . + +data_comp_VW5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +VW5 RH3 RH3 RH RH 4.00 -1.678 0.021 -0.011 +VW5 RH4 RH4 RH RH 4.00 1.513 -0.031 0.009 +VW5 O8 O8 O O -1 -1.699 -2.056 -0.106 +VW5 O5 O5 O O -1 1.550 2.042 -0.153 +VW5 O6 O6 O O -1 1.476 -2.104 0.172 +VW5 O7 O7 O O -1 -1.659 2.099 0.083 +VW5 O3 O3 O O -1 1.459 -0.193 -2.064 +VW5 O1 O1 O O -1 -1.631 0.115 -2.088 +VW5 O4 O4 O O -1 -1.725 -0.073 2.066 +VW5 O2 O2 O O -1 1.566 0.131 2.082 +VW5 H8 H8 H H 0 -2.392 -2.358 0.318 +VW5 H5 H5 H H 0 0.936 2.299 -0.708 +VW5 H6 H6 H H 0 0.869 -2.338 0.744 +VW5 H7 H7 H H 0 -2.336 2.415 -0.355 +VW5 H3 H3 H H 0 0.917 -0.829 -2.290 +VW5 H1 H1 H H 0 -2.342 -0.259 -2.411 +VW5 H4 H4 H H 0 -2.380 0.410 2.362 +VW5 H2 H2 H H 0 0.897 0.610 2.352 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +VW5 O8 O(H) +VW5 O5 O(H) +VW5 O6 O(H) +VW5 O7 O(H) +VW5 O3 O(H) +VW5 O1 O(H) +VW5 O4 O(H) +VW5 O2 O(H) +VW5 H8 H(O) +VW5 H5 H(O) +VW5 H6 H(O) +VW5 H7 H(O) +VW5 H3 H(O) +VW5 H1 H(O) +VW5 H4 H(O) +VW5 H2 H(O) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +VW5 O7 RH3 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH3 O8 SINGLE n 2.08 0.05 2.08 0.05 +VW5 O5 RH4 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH4 O6 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH4 O3 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH3 O1 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH3 O4 SINGLE n 2.08 0.05 2.08 0.05 +VW5 RH4 O2 SINGLE n 2.08 0.05 2.08 0.05 +VW5 O8 H8 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O5 H5 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O6 H6 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O7 H7 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O4 H4 SINGLE n 0.972 0.0180 0.866 0.0200 +VW5 O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +VW5 RH3 O7 H7 109.47 5.0 +VW5 RH3 O8 H8 109.47 5.0 +VW5 RH3 O1 H1 109.47 5.0 +VW5 RH3 O4 H4 109.47 5.0 +VW5 RH4 O5 H5 109.47 5.0 +VW5 RH4 O6 H6 109.47 5.0 +VW5 RH4 O3 H3 109.47 5.0 +VW5 RH4 O2 H2 109.47 5.0 +VW5 O7 RH3 O8 180.0 5.0 +VW5 O7 RH3 O1 90.0 5.0 +VW5 O7 RH3 O4 90.0 5.0 +VW5 O8 RH3 O1 90.0 5.0 +VW5 O8 RH3 O4 90.0 5.0 +VW5 O1 RH3 O4 180.0 5.0 +VW5 O5 RH4 O6 180.0 5.0 +VW5 O5 RH4 O3 90.0 5.0 +VW5 O5 RH4 O2 90.0 5.0 +VW5 O6 RH4 O3 90.0 5.0 +VW5 O6 RH4 O2 90.0 5.0 +VW5 O3 RH4 O2 180.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +VW5 acedrg 311 'dictionary generator' +VW5 'acedrg_database' 12 'data source' +VW5 rdkit 2019.09.1 'Chemoinformatics tool' +VW5 servalcat 0.4.93 'optimization tool' +VW5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WC5.cif b/w/WC5.cif new file mode 100644 index 0000000000..31320fe58d --- /dev/null +++ b/w/WC5.cif @@ -0,0 +1,590 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WC5 WC5 "PROTOPORPHYRIN(CF3)2 CONTAINING FE" NON-POLYMER 70 46 . + +data_comp_WC5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WC5 FE1 FE1 FE FE 2.00 -0.518 6.196 15.115 +WC5 C4 C4 C CR5 0 -4.077 3.995 14.188 +WC5 C2 C2 C CR5 0 -1.884 3.585 14.140 +WC5 C1 C1 C C1 0 -0.618 2.993 13.977 +WC5 C3 C3 C CR5 0 -3.115 3.030 13.879 +WC5 C5 C5 C CR5 0 -3.390 5.101 14.634 +WC5 C14 C14 C CR5 0 3.009 8.368 16.171 +WC5 N1 N1 N NRD5 -1 -2.057 4.848 14.601 +WC5 C12 C12 C CR5 0 0.830 8.766 16.200 +WC5 O1 O1 O OC -1 -1.040 12.629 15.123 +WC5 C10 C10 C CR5 0 -1.726 8.878 16.126 +WC5 C8 C8 C CR5 0 -3.924 8.655 15.967 +WC5 C6 C6 C C1 0 -3.932 6.325 15.065 +WC5 C7 C7 C CR5 0 -3.317 7.497 15.539 +WC5 C9 C9 C CR5 0 -2.932 9.524 16.335 +WC5 C11 C11 C C1 0 -0.430 9.369 16.362 +WC5 C13 C13 C CR5 0 2.068 9.313 16.479 +WC5 O2 O2 O O 0 -2.299 11.571 13.652 +WC5 C15 C15 C CR5 0 2.337 7.259 15.708 +WC5 F3 F3 F F 0 -6.175 4.064 15.255 +WC5 F1 F1 F F 0 -6.148 2.793 13.598 +WC5 F2 F2 F F 0 -6.084 4.841 13.288 +WC5 C16 C16 C C1 0 2.884 6.038 15.274 +WC5 C17 C17 C CR5 0 2.286 4.854 14.812 +WC5 C18 C18 C CR5 0 2.895 3.680 14.416 +WC5 C19 C19 C CR5 0 1.865 2.814 14.039 +WC5 C20 C20 C CR5 0 0.679 3.479 14.223 +WC5 C21 C21 C CH3 0 -3.390 1.646 13.348 +WC5 C22 C22 C CT 0 -5.581 3.895 14.077 +WC5 C23 C23 C CH3 0 -5.406 8.933 16.014 +WC5 C24 C24 C CH3 0 4.501 8.525 16.326 +WC5 C25 C25 C CT 0 4.364 3.319 14.363 +WC5 C26 C26 C CH3 0 2.033 1.402 13.535 +WC5 C27 C27 C CH2 0 -3.115 10.927 16.861 +WC5 C28 C28 C CH2 0 -3.242 12.015 15.796 +WC5 C29 C29 C C 0 -2.106 12.076 14.778 +WC5 C30 C30 C CH2 0 2.324 10.692 17.035 +WC5 C31 C31 C CH2 0 2.283 10.753 18.559 +WC5 C32 C32 C C 0 2.790 12.062 19.157 +WC5 N2 N2 N NRD5 1 -1.970 7.635 15.643 +WC5 N3 N3 N NRD5 -1 1.002 7.506 15.728 +WC5 N4 N4 N NRD5 1 0.938 4.723 14.691 +WC5 O3 O3 O OC -1 1.945 12.915 19.504 +WC5 O4 O4 O O 0 4.024 12.216 19.269 +WC5 F4 F4 F F 0 5.253 4.177 14.848 +WC5 F5 F5 F F 0 4.659 2.209 15.036 +WC5 F6 F6 F F 0 4.791 3.116 13.119 +WC5 H1 H1 H H 0 -0.642 2.112 13.637 +WC5 H3 H3 H H 0 -4.876 6.363 15.026 +WC5 H4 H4 H H 0 -0.400 10.260 16.678 +WC5 H5 H5 H H 0 3.827 6.006 15.290 +WC5 H6 H6 H H 0 -4.180 1.281 13.774 +WC5 H7 H7 H H 0 -2.642 1.059 13.536 +WC5 H8 H8 H H 0 -3.532 1.688 12.388 +WC5 H9 H9 H H 0 -5.616 9.511 16.763 +WC5 H10 H10 H H 0 -5.897 8.103 16.121 +WC5 H11 H11 H H 0 -5.682 9.364 15.188 +WC5 H12 H12 H H 0 4.766 9.436 16.125 +WC5 H13 H13 H H 0 4.965 7.931 15.715 +WC5 H14 H14 H H 0 4.758 8.310 17.237 +WC5 H15 H15 H H 0 2.894 1.300 13.103 +WC5 H16 H16 H H 0 1.338 1.195 12.890 +WC5 H17 H17 H H 0 1.973 0.782 14.281 +WC5 H18 H18 H H 0 -3.911 10.960 17.435 +WC5 H19 H19 H H 0 -2.362 11.156 17.447 +WC5 H20 H20 H H 0 -4.088 11.880 15.310 +WC5 H21 H21 H H 0 -3.300 12.888 16.247 +WC5 H22 H22 H H 0 1.656 11.317 16.678 +WC5 H23 H23 H H 0 3.196 11.022 16.729 +WC5 H24 H24 H H 0 2.825 10.014 18.920 +WC5 H25 H25 H H 0 1.355 10.611 18.857 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WC5 C4 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CF3){1|C<3>} +WC5 C2 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 C1 C(C[5a]C[5a]N[5a])2(H) +WC5 C3 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WC5 C5 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 C14 C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>} +WC5 N1 N[5a](C[5a]C[5a]C)2{2|C<4>} +WC5 C12 C[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]H){1|C<3>,1|C<4>} +WC5 O1 O(CCO) +WC5 C10 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C(CCHH)(O)2 +WC5 C30 C(C[5a]C[5a]2)(CCHH)(H)2 +WC5 C31 C(CC[5a]HH)(COO)(H)2 +WC5 C32 C(CCHH)(O)2 +WC5 N2 N[5a](C[5a]C[5a]C)2{2|C<4>} +WC5 N3 N[5a](C[5a]C[5a]C)2{2|C<4>} +WC5 N4 N[5a](C[5a]C[5a]C)2{2|C<4>} +WC5 O3 O(CCO) +WC5 O4 O(CCO) +WC5 F4 F(CC[5a]FF) +WC5 F5 F(CC[5a]FF) +WC5 F6 F(CC[5a]FF) +WC5 H1 H(CC[5a]2) +WC5 H3 H(CC[5a]2) +WC5 H4 H(CC[5a]2) +WC5 H5 H(CC[5a]2) +WC5 H6 H(CC[5a]HH) +WC5 H7 H(CC[5a]HH) +WC5 H8 H(CC[5a]HH) +WC5 H9 H(CC[5a]HH) +WC5 H10 H(CC[5a]HH) +WC5 H11 H(CC[5a]HH) +WC5 H12 H(CC[5a]HH) +WC5 H13 H(CC[5a]HH) +WC5 H14 H(CC[5a]HH) +WC5 H15 H(CC[5a]HH) +WC5 H16 H(CC[5a]HH) +WC5 H17 H(CC[5a]HH) +WC5 H18 H(CC[5a]CH) +WC5 H19 H(CC[5a]CH) +WC5 H20 H(CCCH) +WC5 H21 H(CCCH) +WC5 H22 H(CC[5a]CH) +WC5 H23 H(CC[5a]CH) +WC5 H24 H(CCCH) +WC5 H25 H(CCCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd 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3.00 +WC5 C6 C7 N2 122.751 3.00 +WC5 C6 C7 C8 128.506 3.00 +WC5 N2 C7 C8 108.743 1.50 +WC5 C10 C9 C8 108.632 3.00 +WC5 C10 C9 C27 125.377 3.00 +WC5 C8 C9 C27 125.990 1.50 +WC5 C12 C11 C10 124.237 3.00 +WC5 C12 C11 H4 117.882 3.00 +WC5 C10 C11 H4 117.882 3.00 +WC5 C14 C13 C12 108.632 3.00 +WC5 C14 C13 C30 125.990 1.50 +WC5 C12 C13 C30 125.377 3.00 +WC5 C16 C15 N3 122.751 3.00 +WC5 C16 C15 C14 128.506 3.00 +WC5 N3 C15 C14 108.743 1.50 +WC5 C17 C16 C15 124.237 3.00 +WC5 C17 C16 H5 117.882 3.00 +WC5 C15 C16 H5 117.882 3.00 +WC5 C18 C17 N4 108.743 1.50 +WC5 C18 C17 C16 128.506 3.00 +WC5 N4 C17 C16 122.751 3.00 +WC5 C19 C18 C25 124.636 3.00 +WC5 C19 C18 C17 108.632 3.00 +WC5 C25 C18 C17 126.731 3.00 +WC5 C26 C19 C20 126.744 1.50 +WC5 C26 C19 C18 124.624 3.00 +WC5 C20 C19 C18 108.632 3.00 +WC5 C1 C20 C19 128.506 3.00 +WC5 C1 C20 N4 122.751 3.00 +WC5 C19 C20 N4 108.743 1.50 +WC5 C3 C21 H6 109.572 1.50 +WC5 C3 C21 H7 109.572 1.50 +WC5 C3 C21 H8 109.572 1.50 +WC5 H6 C21 H7 109.322 1.87 +WC5 H6 C21 H8 109.322 1.87 +WC5 H7 C21 H8 109.322 1.87 +WC5 F2 C22 F1 105.687 2.61 +WC5 F2 C22 C4 113.405 3.00 +WC5 F2 C22 F3 105.687 2.61 +WC5 F1 C22 C4 113.405 3.00 +WC5 F1 C22 F3 105.687 2.61 +WC5 C4 C22 F3 113.405 3.00 +WC5 C8 C23 H9 109.572 1.50 +WC5 C8 C23 H10 109.572 1.50 +WC5 C8 C23 H11 109.572 1.50 +WC5 H9 C23 H10 109.322 1.87 +WC5 H9 C23 H11 109.322 1.87 +WC5 H10 C23 H11 109.322 1.87 +WC5 C14 C24 H12 109.572 1.50 +WC5 C14 C24 H13 109.572 1.50 +WC5 C14 C24 H14 109.572 1.50 +WC5 H12 C24 H13 109.322 1.87 +WC5 H12 C24 H14 109.322 1.87 +WC5 H13 C24 H14 109.322 1.87 +WC5 F6 C25 C18 113.405 3.00 +WC5 F6 C25 F4 105.687 2.61 +WC5 F6 C25 F5 105.687 2.61 +WC5 C18 C25 F4 113.405 3.00 +WC5 C18 C25 F5 113.405 3.00 +WC5 F4 C25 F5 105.687 2.61 +WC5 C19 C26 H15 109.572 1.50 +WC5 C19 C26 H16 109.572 1.50 +WC5 C19 C26 H17 109.572 1.50 +WC5 H15 C26 H16 109.322 1.87 +WC5 H15 C26 H17 109.322 1.87 +WC5 H16 C26 H17 109.322 1.87 +WC5 C28 C27 C9 113.932 3.00 +WC5 C28 C27 H18 108.631 1.50 +WC5 C28 C27 H19 108.631 1.50 +WC5 C9 C27 H18 109.001 1.50 +WC5 C9 C27 H19 109.001 1.50 +WC5 H18 C27 H19 107.419 2.31 +WC5 C29 C28 C27 114.716 3.00 +WC5 C29 C28 H20 108.586 1.50 +WC5 C29 C28 H21 108.586 1.50 +WC5 C27 C28 H20 108.790 1.50 +WC5 C27 C28 H21 108.790 1.50 +WC5 H20 C28 H21 107.505 1.50 +WC5 O2 C29 O1 124.063 1.82 +WC5 O2 C29 C28 117.968 3.00 +WC5 O1 C29 C28 117.968 3.00 +WC5 C13 C30 C31 113.932 3.00 +WC5 C13 C30 H22 109.001 1.50 +WC5 C13 C30 H23 109.001 1.50 +WC5 C31 C30 H22 108.631 1.50 +WC5 C31 C30 H23 108.631 1.50 +WC5 H22 C30 H23 107.419 2.31 +WC5 C30 C31 C32 114.716 3.00 +WC5 C30 C31 H24 108.790 1.50 +WC5 C30 C31 H25 108.790 1.50 +WC5 C32 C31 H24 108.586 1.50 +WC5 C32 C31 H25 108.586 1.50 +WC5 H24 C31 H25 107.505 1.50 +WC5 C31 C32 O4 117.968 3.00 +WC5 C31 C32 O3 117.968 3.00 +WC5 O4 C32 O3 124.063 1.82 +WC5 C7 N2 C10 105.249 3.00 +WC5 C15 N3 C12 105.249 3.00 +WC5 C20 N4 C17 105.249 3.00 +WC5 N1 FE1 N4 89.77 6.92 +WC5 N1 FE1 N2 89.77 6.92 +WC5 N1 FE1 N3 172.48 12.51 +WC5 N4 FE1 N2 172.48 12.51 +WC5 N4 FE1 N3 89.77 6.92 +WC5 N2 FE1 N3 89.77 6.92 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WC5 sp2_sp3_1 C3 C4 C22 F2 150.000 20.0 6 +WC5 const_0 C21 C3 C4 C22 0.000 0.0 1 +WC5 const_1 C22 C4 C5 C6 0.000 0.0 1 +WC5 const_2 C6 C7 C8 C23 0.000 0.0 1 +WC5 const_3 C23 C8 C9 C27 0.000 0.0 1 +WC5 sp2_sp3_2 C7 C8 C23 H9 150.000 20.0 6 +WC5 sp2_sp2_1 C5 C6 C7 N2 0.000 5.0 2 +WC5 const_4 C6 C7 N2 C10 180.000 0.0 1 +WC5 sp2_sp3_3 C10 C9 C27 C28 -90.000 20.0 6 +WC5 sp2_sp3_4 C14 C13 C30 C31 -90.000 20.0 6 +WC5 sp2_sp2_2 N3 C15 C16 C17 0.000 5.0 2 +WC5 const_5 C16 C15 N3 C12 180.000 0.0 1 +WC5 sp2_sp2_3 C20 C1 C2 C3 180.000 5.0 2 +WC5 const_6 C1 C2 C3 C21 0.000 0.0 1 +WC5 const_7 C1 C2 N1 C5 180.000 0.0 1 +WC5 sp2_sp2_4 C15 C16 C17 C18 180.000 5.0 2 +WC5 const_8 C16 C17 C18 C25 0.000 0.0 1 +WC5 const_9 C16 C17 N4 C20 180.000 0.0 1 +WC5 const_10 C25 C18 C19 C26 0.000 0.0 1 +WC5 sp2_sp3_5 C19 C18 C25 F6 150.000 20.0 6 +WC5 const_11 C26 C19 C20 C1 0.000 0.0 1 +WC5 sp2_sp3_6 C20 C19 C26 H15 150.000 20.0 6 +WC5 const_12 C1 C20 N4 C17 180.000 0.0 1 +WC5 sp2_sp2_5 C2 C1 C20 C19 180.000 5.0 2 +WC5 sp3_sp3_1 C9 C27 C28 C29 180.000 10.0 3 +WC5 sp2_sp3_7 O2 C29 C28 C27 120.000 20.0 6 +WC5 sp3_sp3_2 C13 C30 C31 C32 180.000 10.0 3 +WC5 sp2_sp3_8 O4 C32 C31 C30 120.000 20.0 6 +WC5 sp2_sp3_9 C2 C3 C21 H6 150.000 20.0 6 +WC5 sp2_sp2_6 C4 C5 C6 C7 180.000 5.0 2 +WC5 const_13 C6 C5 N1 C2 180.000 0.0 1 +WC5 const_14 C30 C13 C14 C24 0.000 0.0 1 +WC5 const_15 C24 C14 C15 C16 0.000 0.0 1 +WC5 sp2_sp3_10 C15 C14 C24 H12 150.000 20.0 6 +WC5 sp2_sp2_7 C10 C11 C12 N3 0.000 5.0 2 +WC5 const_16 C11 C12 C13 C30 0.000 0.0 1 +WC5 const_17 C11 C12 N3 C15 180.000 0.0 1 +WC5 const_18 C11 C10 C9 C27 0.000 0.0 1 +WC5 sp2_sp2_8 N2 C10 C11 C12 0.000 5.0 2 +WC5 const_19 C11 C10 N2 C7 180.000 0.0 1 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WC5 chir_1 C22 F2 F1 F3 both +WC5 chir_2 C25 F6 F4 F5 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WC5 plan-11 FE1 0.060 +WC5 plan-11 N4 0.060 +WC5 plan-11 C20 0.060 +WC5 plan-11 C17 0.060 +WC5 plan-12 FE1 0.060 +WC5 plan-12 N1 0.060 +WC5 plan-12 C2 0.060 +WC5 plan-12 C5 0.060 +WC5 plan-13 FE1 0.060 +WC5 plan-13 N3 0.060 +WC5 plan-13 C15 0.060 +WC5 plan-13 C12 0.060 +WC5 plan-14 FE1 0.060 +WC5 plan-14 N2 0.060 +WC5 plan-14 C7 0.060 +WC5 plan-14 C10 0.060 +WC5 plan-1 C1 0.020 +WC5 plan-1 C2 0.020 +WC5 plan-1 C21 0.020 +WC5 plan-1 C22 0.020 +WC5 plan-1 C3 0.020 +WC5 plan-1 C4 0.020 +WC5 plan-1 C5 0.020 +WC5 plan-1 C6 0.020 +WC5 plan-1 N1 0.020 +WC5 plan-2 C10 0.020 +WC5 plan-2 C11 0.020 +WC5 plan-2 C23 0.020 +WC5 plan-2 C27 0.020 +WC5 plan-2 C6 0.020 +WC5 plan-2 C7 0.020 +WC5 plan-2 C8 0.020 +WC5 plan-2 C9 0.020 +WC5 plan-2 N2 0.020 +WC5 plan-3 C11 0.020 +WC5 plan-3 C12 0.020 +WC5 plan-3 C13 0.020 +WC5 plan-3 C14 0.020 +WC5 plan-3 C15 0.020 +WC5 plan-3 C16 0.020 +WC5 plan-3 C24 0.020 +WC5 plan-3 C30 0.020 +WC5 plan-3 N3 0.020 +WC5 plan-4 C1 0.020 +WC5 plan-4 C16 0.020 +WC5 plan-4 C17 0.020 +WC5 plan-4 C18 0.020 +WC5 plan-4 C19 0.020 +WC5 plan-4 C20 0.020 +WC5 plan-4 C25 0.020 +WC5 plan-4 C26 0.020 +WC5 plan-4 N4 0.020 +WC5 plan-5 C1 0.020 +WC5 plan-5 C2 0.020 +WC5 plan-5 C20 0.020 +WC5 plan-5 H1 0.020 +WC5 plan-6 C5 0.020 +WC5 plan-6 C6 0.020 +WC5 plan-6 C7 0.020 +WC5 plan-6 H3 0.020 +WC5 plan-7 C10 0.020 +WC5 plan-7 C11 0.020 +WC5 plan-7 C12 0.020 +WC5 plan-7 H4 0.020 +WC5 plan-8 C15 0.020 +WC5 plan-8 C16 0.020 +WC5 plan-8 C17 0.020 +WC5 plan-8 H5 0.020 +WC5 plan-9 C28 0.020 +WC5 plan-9 C29 0.020 +WC5 plan-9 O1 0.020 +WC5 plan-9 O2 0.020 +WC5 plan-10 C31 0.020 +WC5 plan-10 C32 0.020 +WC5 plan-10 O3 0.020 +WC5 plan-10 O4 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WC5 ring-1 C4 YES +WC5 ring-1 C2 YES +WC5 ring-1 C3 YES +WC5 ring-1 C5 YES +WC5 ring-1 N1 YES +WC5 ring-2 C10 YES +WC5 ring-2 C8 YES +WC5 ring-2 C7 YES +WC5 ring-2 C9 YES +WC5 ring-2 N2 YES +WC5 ring-3 C14 YES +WC5 ring-3 C12 YES +WC5 ring-3 C13 YES +WC5 ring-3 C15 YES +WC5 ring-3 N3 YES +WC5 ring-4 C17 YES +WC5 ring-4 C18 YES +WC5 ring-4 C19 YES +WC5 ring-4 C20 YES +WC5 ring-4 N4 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WC5 acedrg 311 'dictionary generator' +WC5 'acedrg_database' 12 'data source' +WC5 rdkit 2019.09.1 'Chemoinformatics tool' +WC5 servalcat 0.4.93 'optimization tool' +WC5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WCC.cif b/w/WCC.cif index d9454ddb75..b960c3c17e 100644 --- a/w/WCC.cif +++ b/w/WCC.cif @@ -13,20 +13,21 @@ data_comp_WCC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WCC NI NI NI 0.00 2.656 54.826 83.921 -WCC FE1 FE FE 0.00 3.649 57.433 84.975 -WCC FE3 FE FE 0.00 3.724 57.170 82.420 -WCC FE4 FE FE 0.00 1.480 57.550 83.609 -WCC S1 S S -2.00 1.883 55.899 82.106 -WCC S2 S S -2.00 3.152 59.097 83.497 -WCC S3 S S -2.00 1.782 56.244 85.427 -WCC S4 S S -2.00 4.705 55.745 83.888 +WCC NI NI NI NI 0.00 2.656 54.826 83.921 +WCC FE1 FE1 FE FE 0.00 3.649 57.433 84.975 +WCC FE3 FE3 FE FE 0.00 3.724 57.170 82.420 +WCC FE4 FE4 FE FE 0.00 1.480 57.550 83.609 +WCC S1 S1 S S -2.00 1.883 55.899 82.106 +WCC S2 S2 S S -2.00 3.152 59.097 83.497 +WCC S3 S3 S S -2.00 1.782 56.244 85.427 +WCC S4 S4 S S -2.00 4.705 55.745 83.888 loop_ _chem_comp_bond.comp_id @@ -55,11 +56,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WCC acedrg 302 'dictionary generator' +WCC acedrg 311 'dictionary generator' WCC 'acedrg_database' 12 'data source' WCC rdkit 2019.09.1 'Chemoinformatics tool' -WCC servalcat 0.4.92 'optimization tool' -WCC metalCoord 0.1.51 'metal coordination analysis' +WCC metalCoord 0.1.63 'metal coordination analysis' +WCC servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -68,15 +69,15 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WCC S4 FE1 S3 109.495 7.609 -WCC S4 FE1 S2 109.495 7.609 -WCC S3 FE1 S2 109.495 7.609 -WCC S4 FE3 S1 109.495 7.609 -WCC S4 FE3 S2 109.495 7.609 -WCC S1 FE3 S2 109.495 7.609 -WCC S1 FE4 S3 109.495 7.609 -WCC S1 FE4 S2 109.495 7.609 -WCC S3 FE4 S2 109.495 7.609 -WCC S4 NI S1 90.0 5.0 -WCC S4 NI S3 90.0 5.0 -WCC S1 NI S3 90.0 5.0 +WCC S4 FE1 S3 109.5 7.61 +WCC S4 FE1 S2 109.5 7.61 +WCC S3 FE1 S2 109.5 7.61 +WCC S4 FE3 S1 109.5 7.61 +WCC S4 FE3 S2 109.5 7.61 +WCC S1 FE3 S2 109.5 7.61 +WCC S1 FE4 S3 109.5 7.61 +WCC S1 FE4 S2 109.5 7.61 +WCC S3 FE4 S2 109.5 7.61 +WCC S4 NI S1 90.0 5.0 +WCC S4 NI S3 90.0 5.0 +WCC S1 NI S3 90.0 5.0 diff --git a/w/WCO.cif b/w/WCO.cif index 089a0f552c..41575a6ba9 100644 --- a/w/WCO.cif +++ b/w/WCO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WCO WCO "Co-substituted alpha-Keggin" NON-POLYMER 40 40 . data_comp_WCO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WCO W12 W12 W W 10.00 44.332 2.244 24.640 -WCO W13 W13 W W 11.00 44.890 4.002 21.987 -WCO W14 W14 W W 10.00 42.672 3.988 25.419 -WCO W15 W15 W W 11.00 43.230 5.718 22.827 -WCO W16 W16 W W 11.00 42.899 4.698 20.509 -WCO W17 W17 W W 11.00 41.903 1.691 20.191 -WCO W18 W18 W W 11.00 41.446 0.258 22.339 -WCO W19 W19 W W 10.00 41.913 1.559 25.206 -WCO W20 W20 W W 11.00 40.259 4.950 23.611 -WCO W21 W21 W W 11.00 39.930 3.933 21.309 -WCO W22 W22 W W 11.00 39.487 2.537 23.408 -WCO CO1 CO1 CO CO 9.00 44.029 0.756 21.616 -WCO O40 O40 O O -2 45.840 1.790 25.378 -WCO O41 O41 O O -2 45.223 3.228 23.512 -WCO O42 O42 O O -2 46.603 4.194 21.750 -WCO O43 O43 O O -2 44.272 3.476 25.869 -WCO O44 O44 O O -2 44.958 5.608 22.656 -WCO O45 O45 O O -2 44.636 4.622 20.376 -WCO O46 O46 O O -2 43.527 1.089 25.669 -WCO O47 O47 O O -2 41.895 2.799 26.430 -WCO O48 O48 O O -2 42.741 5.011 26.825 -WCO O49 O49 O O -2 43.359 5.304 24.512 -WCO O50 O50 O O -2 43.505 7.374 23.284 -WCO O51 O51 O O -2 43.001 6.296 21.199 -WCO O52 O52 O O -2 42.906 5.456 18.942 -WCO O53 O53 O O -2 42.672 3.173 19.699 -WCO O54 O54 O O -2 41.388 1.417 18.551 -WCO O55 O55 O O -2 41.018 0.258 20.647 -WCO O56 O56 O O -2 40.548 -1.223 22.508 -WCO O57 O57 O O -2 41.750 0.265 24.053 -WCO O58 O58 O O -2 41.335 0.458 26.423 -WCO O59 O59 O O 0 42.711 2.736 24.198 -WCO O60 O60 O OP -1 43.150 4.115 22.132 -WCO O61 O61 O OP -1 42.303 1.728 21.901 -WCO O62 O62 O OP -1 40.785 3.516 22.772 -WCO O63 O63 O O -2 41.131 4.725 25.096 -WCO O64 O64 O O -2 41.550 6.019 23.156 -WCO O65 O65 O O -2 41.165 4.840 20.484 -WCO O66 O66 O O -2 40.429 2.608 20.300 -WCO O67 O67 O O -2 39.919 1.006 22.708 -WCO O68 O68 O O -2 40.250 1.928 24.848 -WCO O69 O69 O O -2 38.957 3.976 24.236 -WCO O70 O70 O O -2 39.474 6.315 24.352 -WCO O71 O71 O O -2 39.386 5.353 22.158 -WCO O72 O72 O O -2 38.838 4.393 20.034 -WCO O73 O73 O O -2 38.633 2.958 21.947 -WCO O74 O74 O O -2 38.012 1.791 23.953 -WCO O75 O75 O O -2 44.603 0.899 23.576 -WCO O76 O76 O O -2 45.102 2.456 21.227 -WCO O77 O77 O O -2 43.300 0.758 19.702 -WCO O78 O78 O O -2 42.799 -0.819 22.071 -WCO P2 P2 P P 0 42.249 3.021 22.749 +WCO W12 W12 W W 10.00 44.373 2.233 24.511 +WCO W13 W13 W W 11.00 44.905 3.881 22.070 +WCO W14 W14 W W 10.00 42.633 4.079 25.356 +WCO W15 W15 W W 11.00 43.152 5.706 22.940 +WCO W16 W16 W W 11.00 42.840 4.631 20.506 +WCO W19 W19 W W 10.00 41.841 1.531 25.114 +WCO W17 W17 W W 11.00 41.873 1.830 20.205 +WCO W18 W18 W W 11.00 41.393 0.338 22.422 +WCO CO1 CO1 CO CO 9.00 44.128 0.820 21.674 +WCO W20 W20 W W 11.00 40.393 4.992 23.677 +WCO W21 W21 W W 11.00 40.048 3.931 21.243 +WCO W22 W22 W W 11.00 39.573 2.456 23.432 +WCO O40 O40 O O -1 45.832 1.776 25.342 +WCO O41 O41 O O -2 45.408 3.331 23.644 +WCO O42 O42 O O -1 46.601 4.165 21.806 +WCO O43 O43 O O -2 44.206 3.456 25.727 +WCO O44 O44 O O -2 44.855 5.490 22.715 +WCO O45 O45 O O -2 44.576 4.559 20.505 +WCO O46 O46 O O -2 43.482 1.164 25.550 +WCO O47 O47 O O -2 41.950 2.793 26.300 +WCO O48 O48 O O -1 42.747 5.029 26.810 +WCO O49 O49 O O -2 43.481 5.402 24.617 +WCO O50 O50 O O -1 43.495 7.366 23.335 +WCO O51 O51 O O -2 43.040 6.175 21.273 +WCO O52 O52 O O -1 42.926 5.426 18.960 +WCO O53 O53 O O -2 42.819 3.154 19.590 +WCO O54 O54 O O -1 41.452 1.477 18.554 +WCO O55 O55 O O -2 41.118 0.346 20.705 +WCO O56 O56 O O -1 40.591 -1.202 22.535 +WCO O57 O57 O O -2 41.844 0.128 24.089 +WCO O58 O58 O O -1 41.316 0.442 26.366 +WCO O59 O59 O O 0 42.717 2.749 24.209 +WCO O60 O60 O OP -1 43.164 4.134 22.154 +WCO O61 O61 O OP -1 42.319 1.745 21.907 +WCO O62 O62 O OP -1 40.791 3.537 22.782 +WCO O63 O63 O O -2 41.041 4.761 25.268 +WCO O64 O64 O O -2 41.501 6.205 23.123 +WCO O65 O65 O O -2 41.144 5.004 20.426 +WCO O66 O66 O O -2 40.301 2.566 20.204 +WCO O67 O67 O O -2 39.776 0.934 22.627 +WCO O68 O68 O O -2 40.155 1.936 24.983 +WCO O69 O69 O O -2 39.094 3.953 24.169 +WCO O70 O70 O O -1 39.528 6.325 24.388 +WCO O71 O71 O O -2 39.524 5.278 22.203 +WCO O72 O72 O O -1 38.905 4.431 20.030 +WCO O73 O73 O O -2 38.776 3.021 21.996 +WCO O74 O74 O O -1 38.053 1.787 23.953 +WCO O75 O75 O O -2 44.736 0.797 23.607 +WCO O76 O76 O O -2 45.262 2.430 21.187 +WCO O77 O77 O O -2 43.308 0.909 19.843 +WCO O78 O78 O O -2 42.813 -0.630 22.129 +WCO P2 P2 P P 0 42.254 3.038 22.759 loop_ _chem_comp_acedrg.comp_id @@ -129,77 +128,77 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WCO O40 W12 DOUB n 1.74 0.03 1.74 0.03 -WCO O41 W12 SING n 1.74 0.03 1.74 0.03 -WCO O41 W13 SING n 1.74 0.03 1.74 0.03 -WCO O42 W13 DOUB n 1.74 0.03 1.74 0.03 -WCO O43 W12 SING n 1.74 0.03 1.74 0.03 -WCO O43 W14 SING n 1.74 0.03 1.74 0.03 -WCO O44 W13 SING n 1.74 0.03 1.74 0.03 -WCO O44 W15 SING n 1.74 0.03 1.74 0.03 -WCO O45 W13 SING n 1.74 0.03 1.74 0.03 -WCO O45 W16 SING n 1.74 0.03 1.74 0.03 -WCO O46 W12 SING n 1.74 0.03 1.74 0.03 -WCO O46 W19 SING n 1.74 0.03 1.74 0.03 -WCO O47 W14 SING n 1.74 0.03 1.74 0.03 -WCO O47 W19 SING n 1.74 0.03 1.74 0.03 -WCO O48 W14 DOUB n 1.74 0.03 1.74 0.03 -WCO O49 W14 SING n 1.74 0.03 1.74 0.03 -WCO O49 W15 SING n 1.74 0.03 1.74 0.03 -WCO O50 W15 DOUB n 1.74 0.03 1.74 0.03 -WCO O51 W15 SING n 1.74 0.03 1.74 0.03 -WCO O51 W16 SING n 1.74 0.03 1.74 0.03 -WCO O52 W16 DOUB n 1.74 0.03 1.74 0.03 -WCO 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W16 O60 89.68 7.0 +WCO O51 W16 O45 89.68 7.0 +WCO O51 W16 O52 89.68 7.0 +WCO O51 W16 O53 168.94 8.32 +WCO O51 W16 O65 89.68 7.0 +WCO O60 W16 O45 89.68 7.0 +WCO O60 W16 O52 168.94 8.32 +WCO O60 W16 O53 89.68 7.0 +WCO O60 W16 O65 89.68 7.0 +WCO O45 W16 O52 89.68 7.0 +WCO O45 W16 O53 89.68 7.0 +WCO O45 W16 O65 168.32 7.43 +WCO O52 W16 O53 89.68 7.0 +WCO O52 W16 O65 89.68 7.0 +WCO O53 W16 O65 89.68 7.0 +WCO O55 W17 O61 89.68 7.0 +WCO O55 W17 O53 168.94 8.32 +WCO O55 W17 O54 89.68 7.0 +WCO O55 W17 O66 89.68 7.0 +WCO O55 W17 O77 89.68 7.0 +WCO O61 W17 O53 89.68 7.0 +WCO O61 W17 O54 168.94 8.32 +WCO O61 W17 O66 89.68 7.0 +WCO O61 W17 O77 89.68 7.0 +WCO O53 W17 O54 89.68 7.0 +WCO O53 W17 O66 89.68 7.0 +WCO O53 W17 O77 89.68 7.0 +WCO O54 W17 O66 89.68 7.0 +WCO O54 W17 O77 89.68 7.0 +WCO O66 W17 O77 168.32 7.43 +WCO O55 W18 O56 89.68 7.0 +WCO O55 W18 O57 168.94 8.32 +WCO O55 W18 O61 89.68 7.0 +WCO O55 W18 O67 89.68 7.0 +WCO O55 W18 O78 89.68 7.0 +WCO O56 W18 O57 89.68 7.0 +WCO O56 W18 O61 168.94 8.32 +WCO O56 W18 O67 89.68 7.0 +WCO O56 W18 O78 89.68 7.0 +WCO O57 W18 O61 89.68 7.0 +WCO O57 W18 O67 89.68 7.0 +WCO O57 W18 O78 89.68 7.0 +WCO O61 W18 O67 89.68 7.0 +WCO O61 W18 O78 89.68 7.0 +WCO O67 W18 O78 168.32 7.43 +WCO O47 W19 O46 89.68 7.0 +WCO O47 W19 O58 89.68 7.0 +WCO O47 W19 O59 89.68 7.0 +WCO O47 W19 O57 168.94 8.32 +WCO O47 W19 O68 89.68 7.0 +WCO O46 W19 O58 89.68 7.0 +WCO O46 W19 O59 89.68 7.0 +WCO O46 W19 O57 89.68 7.0 +WCO O46 W19 O68 168.94 8.32 +WCO O58 W19 O59 168.32 7.43 +WCO O58 W19 O57 89.68 7.0 +WCO O58 W19 O68 89.68 7.0 +WCO O59 W19 O57 89.68 7.0 +WCO O59 W19 O68 89.68 7.0 +WCO O57 W19 O68 89.68 7.0 +WCO O62 W20 O63 89.68 7.0 +WCO O62 W20 O64 89.68 7.0 +WCO O62 W20 O71 89.68 7.0 +WCO O62 W20 O69 89.68 7.0 +WCO O62 W20 O70 168.94 8.32 +WCO O63 W20 O64 89.68 7.0 +WCO O63 W20 O71 168.94 8.32 +WCO O63 W20 O69 89.68 7.0 +WCO O63 W20 O70 89.68 7.0 +WCO O64 W20 O71 89.68 7.0 +WCO O64 W20 O69 168.32 7.43 +WCO O64 W20 O70 89.68 7.0 +WCO O71 W20 O69 89.68 7.0 +WCO O71 W20 O70 89.68 7.0 +WCO O69 W20 O70 89.68 7.0 +WCO O62 W21 O71 89.68 7.0 +WCO O62 W21 O73 89.68 7.0 +WCO O62 W21 O65 89.68 7.0 +WCO O62 W21 O66 89.68 7.0 +WCO O62 W21 O72 168.94 8.32 +WCO O71 W21 O73 89.68 7.0 +WCO O71 W21 O65 89.68 7.0 +WCO O71 W21 O66 168.94 8.32 +WCO O71 W21 O72 89.68 7.0 +WCO O73 W21 O65 168.32 7.43 +WCO O73 W21 O66 89.68 7.0 +WCO O73 W21 O72 89.68 7.0 +WCO O65 W21 O66 89.68 7.0 +WCO O65 W21 O72 89.68 7.0 +WCO O66 W21 O72 89.68 7.0 +WCO O62 W22 O67 89.68 7.0 +WCO O62 W22 O68 89.68 7.0 +WCO O62 W22 O69 89.68 7.0 +WCO O62 W22 O73 89.68 7.0 +WCO O62 W22 O74 168.94 8.32 +WCO O67 W22 O68 89.68 7.0 +WCO O67 W22 O69 168.94 8.32 +WCO O67 W22 O73 89.68 7.0 +WCO O67 W22 O74 89.68 7.0 +WCO O68 W22 O69 89.68 7.0 +WCO O68 W22 O73 168.32 7.43 +WCO O68 W22 O74 89.68 7.0 +WCO O69 W22 O73 89.68 7.0 +WCO O69 W22 O74 89.68 7.0 +WCO O73 W22 O74 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -421,14 +456,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WCO acedrg 289 "dictionary generator" -WCO acedrg_database 12 "data source" -WCO rdkit 2019.09.1 "Chemoinformatics tool" -WCO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WCO servalcat 0.4.62 'optimization tool' +WCO acedrg 311 'dictionary generator' +WCO 'acedrg_database' 12 'data source' +WCO rdkit 2019.09.1 'Chemoinformatics tool' +WCO servalcat 0.4.93 'optimization tool' +WCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WNI.cif b/w/WNI.cif index 6aa4811f54..41be768a6c 100644 --- a/w/WNI.cif +++ b/w/WNI.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WNI WNI "Ni-substituted alpha-Keggin" NON-POLYMER 40 40 . data_comp_WNI - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WNI W12 W12 W W 10.00 65.492 61.350 32.905 -WNI W13 W13 W W 11.00 63.970 60.939 35.702 -WNI W14 W14 W W 10.00 67.335 62.449 34.066 -WNI W15 W15 W W 11.00 65.909 62.002 36.902 -WNI W16 W16 W W 11.00 65.116 59.708 37.584 -WNI W17 W17 W W 11.00 65.580 57.166 35.740 -WNI W18 W18 W W 11.00 66.880 57.340 33.526 -WNI W19 W19 W W 10.00 68.379 60.143 32.204 -WNI W20 W20 W W 11.00 69.278 61.497 36.622 -WNI W21 W21 W W 11.00 68.022 58.537 37.260 -WNI W22 W22 W W 11.00 69.316 58.686 35.145 -WNI NI1 NI1 NI NI 9.00 64.344 58.274 33.622 -WNI O40 O40 O O -2 64.355 62.043 31.785 -WNI O41 O41 O O -2 64.274 61.578 34.119 -WNI O42 O42 O O -2 62.345 61.547 35.572 -WNI O43 O43 O O -2 65.932 63.002 33.207 -WNI O44 O44 O O -2 64.289 62.464 36.472 -WNI O45 O45 O O -2 63.489 60.199 37.204 -WNI O46 O46 O O -2 66.583 61.333 31.550 -WNI O47 O47 O O -2 68.151 62.298 32.537 -WNI O48 O48 O O -2 67.828 64.115 33.968 -WNI O49 O49 O O -2 66.551 62.882 35.552 -WNI O50 O50 O O -2 65.924 63.495 37.794 -WNI O51 O51 O O -2 65.390 61.235 38.376 -WNI O52 O52 O O -2 64.465 59.166 39.103 -WNI O53 O53 O O -2 64.805 58.111 36.975 -WNI O54 O54 O O -2 65.228 55.745 36.682 -WNI O55 O55 O O -2 66.427 56.095 34.658 -WNI O56 O56 O O -2 67.615 56.050 32.618 -WNI O57 O57 O O -2 67.444 58.415 32.286 -WNI O58 O58 O O -2 69.303 59.016 30.451 -WNI O59 O59 O O 0 66.825 60.774 33.898 -WNI O60 O60 O OP -1 65.616 60.474 36.095 -WNI O61 O61 O OP -1 66.078 58.447 34.638 -WNI O62 O62 O OP -1 67.971 59.578 35.844 -WNI O63 O63 O O -2 68.849 62.197 34.872 -WNI O64 O64 O O -2 67.561 61.838 37.408 -WNI O65 O65 O O -2 66.660 59.149 38.148 -WNI O66 O66 O O -2 66.987 57.238 36.754 -WNI O67 O67 O O -2 68.455 57.485 34.237 -WNI O68 O68 O O -2 69.563 59.578 33.678 -WNI O69 O69 O O -2 70.417 59.765 35.950 -WNI O70 O70 O O -2 70.824 62.689 37.799 -WNI O71 O71 O O -2 69.089 59.702 37.989 -WNI O72 O72 O O -2 68.348 57.577 38.674 -WNI O73 O73 O O -2 69.350 57.668 36.553 -WNI O74 O74 O O -2 70.752 57.813 34.695 -WNI O75 O75 O O -2 64.832 59.828 32.395 -WNI O76 O76 O O -2 63.358 59.555 34.856 -WNI O77 O77 O O -2 64.047 56.792 34.983 -WNI O78 O78 O O -2 65.488 57.001 32.521 -WNI P2 P2 P P 0 66.623 59.820 35.113 +WNI W12 W12 W W 10.00 65.438 61.267 32.934 +WNI W13 W13 W W 11.00 63.990 60.966 35.535 +WNI W14 W14 W W 10.00 67.516 62.334 34.235 +WNI W15 W15 W W 11.00 66.088 62.030 36.809 +WNI W16 W16 W W 11.00 65.168 59.626 37.557 +WNI W19 W19 W W 10.00 67.899 60.205 32.652 +WNI W17 W17 W W 11.00 65.656 57.226 35.861 +WNI W18 W18 W W 11.00 66.969 57.505 33.500 +WNI NI1 NI1 NI NI 9.00 64.247 58.395 33.654 +WNI W20 W20 W W 11.00 68.811 60.955 36.492 +WNI W21 W21 W W 11.00 67.920 58.550 37.259 +WNI W22 W22 W W 11.00 69.218 58.823 34.928 +WNI O40 O40 O O -1 64.484 62.078 31.727 +WNI O41 O41 O O -2 64.214 61.826 34.038 +WNI O42 O42 O O -1 62.388 61.642 35.494 +WNI O43 O43 O O -2 66.240 62.787 33.156 +WNI O44 O44 O O -2 64.457 62.412 36.368 +WNI O45 O45 O O -2 63.623 60.261 37.079 +WNI O46 O46 O O -2 66.612 60.894 31.710 +WNI O47 O47 O O -2 68.446 61.839 32.856 +WNI O48 O48 O O -1 68.156 63.941 34.038 +WNI O49 O49 O O -2 66.535 63.049 35.476 +WNI O50 O50 O O -1 66.100 63.501 37.738 +WNI O51 O51 O O -2 65.466 61.208 38.205 +WNI O52 O52 O O -1 64.453 59.176 39.078 +WNI O53 O53 O O -2 64.651 58.059 37.010 +WNI O54 O54 O O -1 65.256 55.759 36.706 +WNI O55 O55 O O -2 66.432 56.288 34.620 +WNI O56 O56 O O -1 67.612 56.259 32.470 +WNI O57 O57 O O -2 67.319 58.625 32.217 +WNI O58 O58 O O -1 68.846 60.103 31.196 +WNI O59 O59 O O 0 66.811 60.757 33.910 +WNI O60 O60 O OP -1 65.591 60.501 36.099 +WNI O61 O61 O OP -1 66.027 58.454 34.650 +WNI O62 O62 O OP -1 67.931 59.584 35.843 +WNI O63 O63 O O -2 68.943 62.093 35.191 +WNI O64 O64 O O -2 67.676 61.822 37.475 +WNI O65 O65 O O -2 66.666 59.151 38.300 +WNI O66 O66 O O -2 67.110 57.087 36.798 +WNI O67 O67 O O -2 68.545 57.390 34.220 +WNI O68 O68 O O -2 69.367 59.721 33.449 +WNI O69 O69 O O -2 70.101 60.086 35.725 +WNI O70 O70 O O -1 70.010 61.943 37.275 +WNI O71 O71 O O -2 68.932 59.843 37.818 +WNI O72 O72 O O -1 68.421 57.637 38.653 +WNI O73 O73 O O -2 69.316 57.945 36.422 +WNI O74 O74 O O -1 70.747 58.126 34.475 +WNI O75 O75 O O -2 64.594 59.882 32.318 +WNI O76 O76 O O -2 63.162 59.583 34.893 +WNI O77 O77 O O -2 64.142 56.939 35.043 +WNI O78 O78 O O -2 65.504 57.228 32.596 +WNI P2 P2 P P 0 66.582 59.821 35.123 loop_ _chem_comp_acedrg.comp_id @@ -129,77 +128,77 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WNI O40 W12 DOUB n 1.74 0.03 1.74 0.03 -WNI O41 W12 SING n 1.74 0.03 1.74 0.03 -WNI O41 W13 SING n 1.74 0.03 1.74 0.03 -WNI O42 W13 DOUB n 1.74 0.03 1.74 0.03 -WNI O43 W12 SING n 1.74 0.03 1.74 0.03 -WNI O43 W14 SING n 1.74 0.03 1.74 0.03 -WNI O44 W13 SING n 1.74 0.03 1.74 0.03 -WNI O44 W15 SING n 1.74 0.03 1.74 0.03 -WNI O45 W13 SING n 1.74 0.03 1.74 0.03 -WNI O45 W16 SING n 1.74 0.03 1.74 0.03 -WNI O46 W12 SING n 1.74 0.03 1.74 0.03 -WNI O46 W19 SING n 2.28 0.2 2.28 0.2 -WNI O47 W14 SING n 1.74 0.03 1.74 0.03 -WNI O47 W19 SING n 2.28 0.2 2.28 0.2 -WNI O48 W14 DOUB n 1.74 0.03 1.74 0.03 -WNI O49 W14 SING n 1.74 0.03 1.74 0.03 -WNI O49 W15 SING n 1.74 0.03 1.74 0.03 -WNI O50 W15 DOUB n 1.74 0.03 1.74 0.03 -WNI O51 W15 SING n 1.74 0.03 1.74 0.03 -WNI O51 W16 SING n 1.74 0.03 1.74 0.03 -WNI O52 W16 DOUB n 1.74 0.03 1.74 0.03 -WNI O53 W16 SING n 1.74 0.03 1.74 0.03 -WNI O53 W17 SING n 1.74 0.03 1.74 0.03 -WNI O54 W17 DOUB n 1.74 0.03 1.74 0.03 -WNI O55 W17 SING n 1.74 0.03 1.74 0.03 -WNI O55 W18 SING n 1.74 0.03 1.74 0.03 -WNI O56 W18 DOUB n 1.74 0.03 1.74 0.03 -WNI O57 W18 SING n 1.74 0.03 1.74 0.03 -WNI O57 W19 SING n 2.28 0.2 2.28 0.2 -WNI O58 W19 DOUB n 2.28 0.2 2.28 0.2 -WNI O59 W12 SING n 1.74 0.03 1.74 0.03 -WNI O59 W14 SING n 1.74 0.03 1.74 0.03 -WNI O59 W19 SING n 2.28 0.2 2.28 0.2 -WNI O60 W13 SING n 1.74 0.03 1.74 0.03 -WNI O60 W15 SING n 1.74 0.03 1.74 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7.43 +WNI O58 W19 O57 89.68 7.0 +WNI O58 W19 O68 89.68 7.0 +WNI O59 W19 O57 89.68 7.0 +WNI O59 W19 O68 89.68 7.0 +WNI O57 W19 O68 89.68 7.0 +WNI O62 W20 O63 89.68 7.0 +WNI O62 W20 O64 89.68 7.0 +WNI O62 W20 O71 89.68 7.0 +WNI O62 W20 O69 89.68 7.0 +WNI O62 W20 O70 168.94 8.32 +WNI O63 W20 O64 89.68 7.0 +WNI O63 W20 O71 168.94 8.32 +WNI O63 W20 O69 89.68 7.0 +WNI O63 W20 O70 89.68 7.0 +WNI O64 W20 O71 89.68 7.0 +WNI O64 W20 O69 168.32 7.43 +WNI O64 W20 O70 89.68 7.0 +WNI O71 W20 O69 89.68 7.0 +WNI O71 W20 O70 89.68 7.0 +WNI O69 W20 O70 89.68 7.0 +WNI O62 W21 O71 89.68 7.0 +WNI O62 W21 O73 89.68 7.0 +WNI O62 W21 O65 89.68 7.0 +WNI O62 W21 O66 89.68 7.0 +WNI O62 W21 O72 168.94 8.32 +WNI O71 W21 O73 89.68 7.0 +WNI O71 W21 O65 89.68 7.0 +WNI O71 W21 O66 168.94 8.32 +WNI O71 W21 O72 89.68 7.0 +WNI O73 W21 O65 168.32 7.43 +WNI O73 W21 O66 89.68 7.0 +WNI O73 W21 O72 89.68 7.0 +WNI O65 W21 O66 89.68 7.0 +WNI O65 W21 O72 89.68 7.0 +WNI O66 W21 O72 89.68 7.0 +WNI O62 W22 O67 89.68 7.0 +WNI O62 W22 O68 89.68 7.0 +WNI O62 W22 O69 89.68 7.0 +WNI O62 W22 O73 89.68 7.0 +WNI O62 W22 O74 168.94 8.32 +WNI O67 W22 O68 89.68 7.0 +WNI O67 W22 O69 168.94 8.32 +WNI O67 W22 O73 89.68 7.0 +WNI O67 W22 O74 89.68 7.0 +WNI O68 W22 O69 89.68 7.0 +WNI O68 W22 O73 168.32 7.43 +WNI O68 W22 O74 89.68 7.0 +WNI O69 W22 O73 89.68 7.0 +WNI O69 W22 O74 89.68 7.0 +WNI O73 W22 O74 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -391,14 +456,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WNI acedrg 290 "dictionary generator" -WNI acedrg_database 12 "data source" -WNI rdkit 2019.09.1 "Chemoinformatics tool" -WNI servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WNI servalcat 0.4.62 'optimization tool' +WNI acedrg 311 'dictionary generator' +WNI 'acedrg_database' 12 'data source' +WNI rdkit 2019.09.1 'Chemoinformatics tool' +WNI servalcat 0.4.93 'optimization tool' +WNI metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WO2.cif b/w/WO2.cif index 15d48b5ad9..060c17d786 100644 --- a/w/WO2.cif +++ b/w/WO2.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WO2 WO2 "OCTADECATUNGSTENYL DIPHOSPHATE" NON-POLYMER 64 64 . data_comp_WO2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,88 +20,88 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO2 W1 W1 W W 11.00 53.671 90.636 164.503 -WO2 W2 W2 W W 11.00 54.780 93.870 164.676 -WO2 W3 W3 W W 11.00 55.365 89.374 170.025 -WO2 W4 W4 W W 11.00 56.596 92.516 170.593 -WO2 W5 W5 W W 10.00 51.559 91.203 167.100 -WO2 W6 W6 W W 10.00 52.646 94.443 167.298 -WO2 W7 W7 W W 11.00 56.931 88.951 168.099 -WO2 W8 W8 W W 11.00 58.405 92.029 168.370 -WO2 W9 W9 W W 11.00 55.957 89.676 164.929 -WO2 W10 W10 W W 11.00 57.422 92.761 165.167 -WO2 W11 W11 W W 10.00 52.280 90.667 169.449 -WO2 W12 W12 W W 10.00 53.480 93.823 170.013 -WO2 W13 W13 W W 11.00 56.262 95.705 169.440 -WO2 W14 W14 W W 11.00 55.508 96.266 166.986 -WO2 W15 W15 W W 11.00 57.897 95.264 167.429 -WO2 W16 W16 W W 11.00 53.048 87.595 168.423 -WO2 W17 W17 W W 11.00 52.386 88.110 166.230 -WO2 W18 W18 W W 11.00 54.515 87.199 166.621 -WO2 O1 O1 O O -2 57.970 90.334 168.372 -WO2 O2 O2 O O -2 56.149 90.825 170.616 -WO2 O3 O3 O O -2 52.595 92.315 169.952 -WO2 O4 O4 O O -2 51.755 92.940 167.216 -WO2 O5 O5 O O -2 54.189 92.286 164.226 -WO2 O6 O6 O O -2 56.851 91.168 164.719 -WO2 O7 O7 O O -2 52.347 91.256 165.510 -WO2 O8 O8 O O -2 53.797 90.180 170.233 -WO2 O9 O9 O O -2 56.944 89.332 166.364 -WO2 O10 O10 O O -2 52.203 88.914 169.243 -WO2 O11 O11 O O -2 54.261 88.053 169.627 -WO2 O12 O12 O O -2 55.379 88.059 165.339 -WO2 O13 O13 O O -2 56.030 87.575 167.453 -WO2 O14 O14 O O -2 54.898 89.843 163.556 -WO2 O15 O15 O O -2 56.804 88.431 169.756 -WO2 O16 O16 O O -2 50.770 90.961 168.633 -WO2 O17 O17 O O -2 51.651 87.164 167.486 -WO2 O18 O18 O O -2 53.218 86.742 165.560 -WO2 O19 O19 O O -2 53.949 86.199 167.921 -WO2 O20 O20 O O -2 57.113 88.872 163.907 -WO2 O21 O21 O O -2 52.677 90.752 163.080 -WO2 O22 O22 O O -2 50.001 91.457 166.369 -WO2 O23 O23 O O -2 51.402 90.411 170.929 -WO2 O24 O24 O O -2 55.306 88.772 171.657 -WO2 O25 O25 O O -2 58.353 87.964 167.919 -WO2 O26 O26 O O -2 55.376 85.799 166.051 -WO2 O27 O27 O O -2 50.543 88.000 165.463 -WO2 O28 O28 O O -2 53.348 94.108 165.701 -WO2 O29 O29 O O -2 54.881 92.968 170.692 -WO2 O30 O30 O O -2 58.206 92.072 166.605 -WO2 O31 O31 O O -2 55.246 95.371 165.483 -WO2 O32 O32 O O -2 53.832 95.751 167.220 -WO2 O33 O33 O O -2 54.673 95.125 169.957 -WO2 O34 O34 O O -2 56.738 94.259 170.341 -WO2 O35 O35 O O -2 57.909 94.253 165.978 -WO2 O36 O36 O O -2 58.562 93.768 168.100 -WO2 O37 O37 O O -2 56.376 93.576 164.029 -WO2 O38 O38 O O -2 58.240 92.186 170.102 -WO2 O39 O39 O O -2 52.330 94.664 169.002 -WO2 O40 O40 O O -2 55.576 97.032 168.547 -WO2 O41 O41 O O -2 57.169 96.603 166.589 -WO2 O42 O42 O O -2 57.903 96.056 168.979 -WO2 O43 O43 O O -2 58.829 92.703 164.146 -WO2 O44 O44 O O -2 54.135 94.670 163.272 -WO2 O45 O45 O O -2 51.332 95.424 166.717 -WO2 O46 O46 O O -2 52.813 94.322 171.540 -WO2 O47 O47 O O -2 56.908 92.606 172.303 -WO2 O48 O48 O O -2 60.121 91.739 168.353 -WO2 O49 O49 O O -2 59.494 95.856 167.074 -WO2 O50 O50 O O -2 54.985 97.747 166.236 -WO2 O51 O51 O O -2 56.408 96.687 170.869 -WO2 O52 O52 O O -2 52.793 89.143 164.854 -WO2 O53 O53 O O -2 51.383 89.521 166.588 -WO2 O54 O54 O O -2 52.411 86.598 169.699 -WO2 P1 P1 P P 0 54.283 90.047 167.348 -WO2 OP1 OP1 O O 0 53.048 90.723 167.880 -WO2 OP2 OP2 O OP -1 55.391 89.746 168.318 -WO2 OP3 OP3 O OP -1 54.649 90.293 165.911 -WO2 OP4 OP4 O OP -1 53.736 88.666 167.207 -WO2 P2 P2 P P 0 55.527 93.172 167.679 -WO2 OP5 OP5 O O 0 54.146 93.450 168.167 -WO2 OP6 OP6 O OP -1 56.472 92.476 168.600 -WO2 OP7 OP7 O OP -1 55.738 93.022 166.211 -WO2 OP8 OP8 O OP -1 56.075 94.542 167.824 +WO2 W1 W1 W W 11.00 53.578 90.711 164.696 +WO2 W2 W2 W W 11.00 54.817 93.640 165.042 +WO2 W3 W3 W W 11.00 55.168 89.410 170.030 +WO2 W4 W4 W W 11.00 56.406 92.338 170.376 +WO2 W5 W5 W W 10.00 51.721 91.228 166.975 +WO2 W6 W6 W W 10.00 52.960 94.157 167.320 +WO2 W7 W7 W W 11.00 56.867 88.937 167.945 +WO2 W8 W8 W W 11.00 58.106 91.865 168.291 +WO2 W9 W9 W W 11.00 56.037 89.616 165.160 +WO2 W10 W10 W W 11.00 57.276 92.545 165.505 +WO2 W11 W11 W W 10.00 52.480 90.606 169.524 +WO2 W12 W12 W W 10.00 53.719 93.535 169.869 +WO2 W13 W13 W W 11.00 56.203 95.255 169.549 +WO2 W14 W14 W W 11.00 55.444 95.877 167.000 +WO2 W15 W15 W W 11.00 57.903 94.781 167.463 +WO2 W16 W16 W W 11.00 53.026 87.744 168.663 +WO2 W17 W17 W W 11.00 52.266 88.366 166.114 +WO2 W18 W18 W W 11.00 54.726 87.271 166.578 +WO2 O1 O1 O O -2 58.052 90.116 168.499 +WO2 O2 O2 O O -2 56.216 90.628 170.753 +WO2 O3 O3 O O -2 52.488 92.288 170.050 +WO2 O4 O4 O O -2 51.667 92.960 167.295 +WO2 O5 O5 O O -2 54.244 92.242 164.135 +WO2 O6 O6 O O -2 56.901 91.059 164.636 +WO2 O7 O7 O O -2 52.121 91.431 165.301 +WO2 O8 O8 O O -2 53.713 90.127 170.644 +WO2 O9 O9 O O -2 57.277 89.135 166.272 +WO2 O10 O10 O O -2 51.973 88.941 169.374 +WO2 O11 O11 O O -2 54.326 87.893 169.818 +WO2 O12 O12 O O -2 55.422 87.981 165.144 +WO2 O13 O13 O O -2 56.148 87.386 167.582 +WO2 O14 O14 O O -2 54.908 89.943 163.877 +WO2 O15 O15 O O -2 56.619 88.541 169.622 +WO2 O16 O16 O O -2 51.077 91.009 168.577 +WO2 O17 O17 O O -2 51.773 87.423 167.494 +WO2 O18 O18 O O -2 53.263 87.008 165.666 +WO2 O19 O19 O O -2 53.929 86.463 167.901 +WO2 O20 O20 O O -1 57.095 88.919 163.968 +WO2 O21 O21 O O -1 52.782 90.839 163.155 +WO2 O22 O22 O O -1 50.104 91.585 166.440 +WO2 O23 O23 O O -1 51.436 90.494 170.911 +WO2 O24 O24 O O -1 55.311 88.769 171.642 +WO2 O25 O25 O O -1 58.292 87.939 167.984 +WO2 O26 O26 O O -1 55.379 85.760 166.014 +WO2 O27 O27 O O -1 50.942 87.736 165.178 +WO2 O28 O28 O O -2 53.236 94.067 165.611 +WO2 O29 O29 O O -2 54.828 92.763 170.955 +WO2 O30 O30 O O -2 58.392 91.771 166.583 +WO2 O31 O31 O O -2 55.370 95.265 165.367 +WO2 O32 O32 O O -2 53.744 95.718 167.362 +WO2 O33 O33 O O -2 54.558 95.051 170.095 +WO2 O34 O34 O O -2 56.910 94.003 170.538 +WO2 O35 O35 O O -2 58.007 94.091 165.864 +WO2 O36 O36 O O -2 58.733 93.496 168.303 +WO2 O37 O37 O O -2 56.361 93.378 164.283 +WO2 O38 O38 O O -2 58.073 91.977 170.027 +WO2 O39 O39 O O -2 52.531 94.445 168.982 +WO2 O40 O40 O O -2 55.652 96.592 168.576 +WO2 O41 O41 O O -2 57.142 96.177 166.748 +WO2 O42 O42 O O -2 57.808 95.632 168.982 +WO2 O43 O43 O O -1 58.611 92.502 164.390 +WO2 O44 O44 O O -1 54.298 94.422 163.577 +WO2 O45 O45 O O -1 51.620 95.168 166.863 +WO2 O46 O46 O O -1 52.952 94.077 171.334 +WO2 O47 O47 O O -1 56.827 92.352 172.064 +WO2 O48 O48 O O -1 59.808 91.522 168.407 +WO2 O49 O49 O O -1 59.480 95.452 167.157 +WO2 O50 O50 O O -1 55.042 97.428 166.321 +WO2 O51 O51 O O -1 56.413 96.306 170.920 +WO2 O52 O52 O O -2 52.785 89.155 164.647 +WO2 O53 O53 O O -2 51.159 89.608 166.641 +WO2 O54 O54 O O -1 52.312 86.613 169.777 +WO2 P1 P1 P P 0 54.209 89.852 167.361 +WO2 OP1 OP1 O O 0 53.129 90.799 167.914 +WO2 OP2 OP2 O OP -1 55.396 89.789 168.341 +WO2 OP3 OP3 O OP -1 54.696 90.362 165.992 +WO2 OP4 OP4 O OP -1 53.621 88.459 167.197 +WO2 P2 P2 P P 0 55.645 93.247 167.762 +WO2 OP5 OP5 O O 0 54.171 93.263 168.205 +WO2 OP6 OP6 O OP -1 56.438 92.254 168.632 +WO2 OP7 OP7 O OP -1 55.739 92.827 166.283 +WO2 OP8 OP8 O OP -1 56.235 94.638 167.925 loop_ _chem_comp_tree.comp_id @@ -325,114 +324,114 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO2 W1 O5 SING n 1.74 0.03 1.74 0.03 -WO2 W1 O7 SING n 1.74 0.03 1.74 0.03 -WO2 W1 O14 SING n 1.74 0.03 1.74 0.03 -WO2 W1 O21 SING n 1.74 0.03 1.74 0.03 -WO2 W1 O52 SING n 1.74 0.03 1.74 0.03 -WO2 W1 OP3 SING n 1.74 0.03 1.74 0.03 -WO2 W2 O5 SING n 1.74 0.03 1.74 0.03 -WO2 W2 O28 SING n 1.74 0.03 1.74 0.03 -WO2 W2 O31 SING n 1.74 0.03 1.74 0.03 -WO2 W2 O37 SING n 1.74 0.03 1.74 0.03 -WO2 W2 O44 SING n 1.74 0.03 1.74 0.03 -WO2 W2 OP7 SING n 2.0 0.01 2.0 0.01 -WO2 W3 O2 SING n 1.74 0.03 1.74 0.03 -WO2 W3 O8 SING n 1.74 0.03 1.74 0.03 -WO2 W3 O11 SING n 1.74 0.03 1.74 0.03 -WO2 W3 O15 SING n 1.74 0.03 1.74 0.03 -WO2 W3 O24 SING n 1.74 0.03 1.74 0.03 -WO2 W3 OP2 SING n 1.74 0.03 1.74 0.03 -WO2 W4 O2 SING n 1.74 0.03 1.74 0.03 -WO2 W4 O29 SING n 1.74 0.03 1.74 0.03 -WO2 W4 O34 SING n 1.74 0.03 1.74 0.03 -WO2 W4 O38 SING n 1.74 0.03 1.74 0.03 -WO2 W4 O47 SING n 1.74 0.03 1.74 0.03 -WO2 W4 OP6 SING n 2.0 0.01 2.0 0.01 -WO2 W5 O4 SING n 1.74 0.03 1.74 0.03 -WO2 W5 O7 SING n 1.74 0.03 1.74 0.03 -WO2 W5 O16 SING n 1.74 0.03 1.74 0.03 -WO2 W5 O22 SING n 1.74 0.03 1.74 0.03 -WO2 W5 O53 SING n 1.74 0.03 1.74 0.03 -WO2 W5 OP1 SING n 1.74 0.03 1.74 0.03 -WO2 W6 O4 SING n 1.74 0.03 1.74 0.03 -WO2 W6 O28 SING n 1.74 0.03 1.74 0.03 -WO2 W6 O32 SING n 1.74 0.03 1.74 0.03 -WO2 W6 O39 SING n 1.74 0.03 1.74 0.03 -WO2 W6 O45 SING n 1.74 0.03 1.74 0.03 -WO2 W6 OP5 SING n 2.0 0.01 2.0 0.01 -WO2 W7 O1 SING n 1.74 0.03 1.74 0.03 -WO2 W7 O9 SING n 1.74 0.03 1.74 0.03 -WO2 W7 O13 SING n 1.74 0.03 1.74 0.03 -WO2 W7 O15 SING n 1.74 0.03 1.74 0.03 -WO2 W7 O25 SING n 1.74 0.03 1.74 0.03 -WO2 W7 OP2 SING n 1.74 0.03 1.74 0.03 -WO2 W8 O1 SING n 1.74 0.03 1.74 0.03 -WO2 W8 O30 SING n 1.74 0.03 1.74 0.03 -WO2 W8 O36 SING n 1.74 0.03 1.74 0.03 -WO2 W8 O38 SING n 1.74 0.03 1.74 0.03 -WO2 W8 O48 SING n 1.74 0.03 1.74 0.03 -WO2 W8 OP6 SING n 2.0 0.01 2.0 0.01 -WO2 W9 O6 SING n 1.74 0.03 1.74 0.03 -WO2 W9 O9 SING n 1.74 0.03 1.74 0.03 -WO2 W9 O12 SING n 1.74 0.03 1.74 0.03 -WO2 W9 O14 SING n 1.74 0.03 1.74 0.03 -WO2 W9 O20 SING n 1.74 0.03 1.74 0.03 -WO2 W9 OP3 SING n 1.74 0.03 1.74 0.03 -WO2 W10 O6 SING n 1.74 0.03 1.74 0.03 -WO2 W10 O30 SING n 1.74 0.03 1.74 0.03 -WO2 W10 O35 SING n 1.74 0.03 1.74 0.03 -WO2 W10 O37 SING n 1.74 0.03 1.74 0.03 -WO2 W10 O43 SING n 1.74 0.03 1.74 0.03 -WO2 W10 OP7 SING n 2.0 0.01 2.0 0.01 -WO2 W11 O3 SING n 1.74 0.03 1.74 0.03 -WO2 W11 O8 SING n 1.74 0.03 1.74 0.03 -WO2 W11 O10 SING n 1.74 0.03 1.74 0.03 -WO2 W11 O16 SING n 1.74 0.03 1.74 0.03 -WO2 W11 O23 SING n 1.74 0.03 1.74 0.03 -WO2 W11 OP1 SING n 1.74 0.03 1.74 0.03 -WO2 W12 O3 SING n 1.74 0.03 1.74 0.03 -WO2 W12 O29 SING n 1.74 0.03 1.74 0.03 -WO2 W12 O33 SING n 1.74 0.03 1.74 0.03 -WO2 W12 O39 SING n 1.74 0.03 1.74 0.03 -WO2 W12 O46 SING n 1.74 0.03 1.74 0.03 -WO2 W12 OP5 SING n 2.0 0.01 2.0 0.01 -WO2 W13 O33 SING n 1.74 0.03 1.74 0.03 -WO2 W13 O34 SING n 1.74 0.03 1.74 0.03 -WO2 W13 O40 SING n 1.74 0.03 1.74 0.03 -WO2 W13 O42 SING n 1.74 0.03 1.74 0.03 -WO2 W13 O51 SING n 1.74 0.03 1.74 0.03 -WO2 W13 OP8 SING n 2.0 0.01 2.0 0.01 -WO2 W14 O31 SING n 1.74 0.03 1.74 0.03 -WO2 W14 O32 SING n 1.74 0.03 1.74 0.03 -WO2 W14 O40 SING n 1.74 0.03 1.74 0.03 -WO2 W14 O41 SING n 1.74 0.03 1.74 0.03 -WO2 W14 O50 SING n 1.74 0.03 1.74 0.03 -WO2 W14 OP8 SING n 2.0 0.01 2.0 0.01 -WO2 W15 O35 SING n 1.74 0.03 1.74 0.03 -WO2 W15 O36 SING n 1.74 0.03 1.74 0.03 -WO2 W15 O41 SING n 1.74 0.03 1.74 0.03 -WO2 W15 O42 SING n 1.74 0.03 1.74 0.03 -WO2 W15 O49 SING n 1.74 0.03 1.74 0.03 -WO2 W15 OP8 SING n 2.0 0.01 2.0 0.01 -WO2 W16 O10 SING n 1.74 0.03 1.74 0.03 -WO2 W16 O11 SING n 1.74 0.03 1.74 0.03 -WO2 W16 O17 SING n 1.74 0.03 1.74 0.03 -WO2 W16 O19 SING n 1.74 0.03 1.74 0.03 -WO2 W16 O54 SING n 1.74 0.03 1.74 0.03 -WO2 W16 OP4 SING n 1.74 0.03 1.74 0.03 -WO2 W17 O17 SING n 1.74 0.03 1.74 0.03 -WO2 W17 O18 SING n 1.74 0.03 1.74 0.03 -WO2 W17 O27 SING n 2.0 0.01 2.0 0.01 -WO2 W17 O52 SING n 1.74 0.03 1.74 0.03 -WO2 W17 O53 SING n 1.74 0.03 1.74 0.03 -WO2 W17 OP4 SING n 1.74 0.03 1.74 0.03 -WO2 W18 O12 SING n 1.74 0.03 1.74 0.03 -WO2 W18 O13 SING n 1.74 0.03 1.74 0.03 -WO2 W18 O18 SING n 1.74 0.03 1.74 0.03 -WO2 W18 O19 SING n 1.74 0.03 1.74 0.03 -WO2 W18 O26 SING n 1.74 0.03 1.74 0.03 -WO2 W18 OP4 SING n 1.74 0.03 1.74 0.03 +WO2 W1 O5 SINGLE n 1.74 0.03 1.74 0.03 +WO2 W1 O7 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89.679 6.998 -WO2 O38 W8 O1 89.679 6.998 -WO2 O38 W8 O30 168.941 8.321 -WO2 O38 W8 O48 89.679 6.998 -WO2 O1 W8 O30 89.679 6.998 -WO2 O1 W8 O48 89.679 6.998 -WO2 O30 W8 O48 89.679 6.998 -WO2 O6 W9 O9 89.679 6.998 -WO2 O6 W9 O20 89.679 6.998 -WO2 O6 W9 O12 168.941 8.321 -WO2 O6 W9 OP3 89.679 6.998 -WO2 O6 W9 O14 89.679 6.998 -WO2 O9 W9 O20 89.679 6.998 -WO2 O9 W9 O12 89.679 6.998 -WO2 O9 W9 OP3 89.679 6.998 -WO2 O9 W9 O14 168.941 8.321 -WO2 O20 W9 O12 89.679 6.998 -WO2 O20 W9 OP3 168.317 7.426 -WO2 O20 W9 O14 89.679 6.998 -WO2 O12 W9 OP3 89.679 6.998 -WO2 O12 W9 O14 89.679 6.998 -WO2 OP3 W9 O14 89.679 6.998 +WO2 O5 W1 O7 89.68 7.0 +WO2 O5 W1 O14 89.68 7.0 +WO2 O5 W1 O21 89.68 7.0 +WO2 O5 W1 O52 168.94 8.32 +WO2 O5 W1 OP3 89.68 7.0 +WO2 O7 W1 O14 168.94 8.32 +WO2 O7 W1 O21 89.68 7.0 +WO2 O7 W1 O52 89.68 7.0 +WO2 O7 W1 OP3 89.68 7.0 +WO2 O14 W1 O21 89.68 7.0 +WO2 O14 W1 O52 89.68 7.0 +WO2 O14 W1 OP3 89.68 7.0 +WO2 O21 W1 O52 89.68 7.0 +WO2 O21 W1 OP3 168.32 7.43 +WO2 O52 W1 OP3 89.68 7.0 +WO2 O6 W10 O30 89.68 7.0 +WO2 O6 W10 O35 168.94 8.32 +WO2 O6 W10 O37 89.68 7.0 +WO2 O6 W10 O43 89.68 7.0 +WO2 O6 W10 OP7 89.68 7.0 +WO2 O30 W10 O35 89.68 7.0 +WO2 O30 W10 O37 168.94 8.32 +WO2 O30 W10 O43 89.68 7.0 +WO2 O30 W10 OP7 89.68 7.0 +WO2 O35 W10 O37 89.68 7.0 +WO2 O35 W10 O43 89.68 7.0 +WO2 O35 W10 OP7 89.68 7.0 +WO2 O37 W10 O43 89.68 7.0 +WO2 O37 W10 OP7 89.68 7.0 +WO2 O43 W10 OP7 168.32 7.43 +WO2 O3 W11 O8 89.68 7.0 +WO2 O3 W11 O10 168.94 8.32 +WO2 O3 W11 O16 89.68 7.0 +WO2 O3 W11 O23 89.68 7.0 +WO2 O3 W11 OP1 89.68 7.0 +WO2 O8 W11 O10 89.68 7.0 +WO2 O8 W11 O16 168.94 8.32 +WO2 O8 W11 O23 89.68 7.0 +WO2 O8 W11 OP1 89.68 7.0 +WO2 O10 W11 O16 89.68 7.0 +WO2 O10 W11 O23 89.68 7.0 +WO2 O10 W11 OP1 89.68 7.0 +WO2 O16 W11 O23 89.68 7.0 +WO2 O16 W11 OP1 89.68 7.0 +WO2 O23 W11 OP1 168.32 7.43 +WO2 O3 W12 O29 89.68 7.0 +WO2 O3 W12 O33 168.94 8.32 +WO2 O3 W12 O39 89.68 7.0 +WO2 O3 W12 O46 89.68 7.0 +WO2 O3 W12 OP5 89.68 7.0 +WO2 O29 W12 O33 89.68 7.0 +WO2 O29 W12 O39 168.94 8.32 +WO2 O29 W12 O46 89.68 7.0 +WO2 O29 W12 OP5 89.68 7.0 +WO2 O33 W12 O39 89.68 7.0 +WO2 O33 W12 O46 89.68 7.0 +WO2 O33 W12 OP5 89.68 7.0 +WO2 O39 W12 O46 89.68 7.0 +WO2 O39 W12 OP5 89.68 7.0 +WO2 O46 W12 OP5 168.32 7.43 +WO2 O33 W13 O34 89.68 7.0 +WO2 O33 W13 O40 89.68 7.0 +WO2 O33 W13 O42 168.94 8.32 +WO2 O33 W13 O51 89.68 7.0 +WO2 O33 W13 OP8 89.68 7.0 +WO2 O34 W13 O40 168.94 8.32 +WO2 O34 W13 O42 89.68 7.0 +WO2 O34 W13 O51 89.68 7.0 +WO2 O34 W13 OP8 89.68 7.0 +WO2 O40 W13 O42 89.68 7.0 +WO2 O40 W13 O51 89.68 7.0 +WO2 O40 W13 OP8 89.68 7.0 +WO2 O42 W13 O51 89.68 7.0 +WO2 O42 W13 OP8 89.68 7.0 +WO2 O51 W13 OP8 168.32 7.43 +WO2 O31 W14 O32 89.68 7.0 +WO2 O31 W14 O40 168.94 8.32 +WO2 O31 W14 O41 89.68 7.0 +WO2 O31 W14 O50 89.68 7.0 +WO2 O31 W14 OP8 89.68 7.0 +WO2 O32 W14 O40 89.68 7.0 +WO2 O32 W14 O41 168.94 8.32 +WO2 O32 W14 O50 89.68 7.0 +WO2 O32 W14 OP8 89.68 7.0 +WO2 O40 W14 O41 89.68 7.0 +WO2 O40 W14 O50 89.68 7.0 +WO2 O40 W14 OP8 89.68 7.0 +WO2 O41 W14 O50 89.68 7.0 +WO2 O41 W14 OP8 89.68 7.0 +WO2 O50 W14 OP8 168.32 7.43 +WO2 O35 W15 O36 89.68 7.0 +WO2 O35 W15 O41 89.68 7.0 +WO2 O35 W15 O42 168.94 8.32 +WO2 O35 W15 O49 89.68 7.0 +WO2 O35 W15 OP8 89.68 7.0 +WO2 O36 W15 O41 168.94 8.32 +WO2 O36 W15 O42 89.68 7.0 +WO2 O36 W15 O49 89.68 7.0 +WO2 O36 W15 OP8 89.68 7.0 +WO2 O41 W15 O42 89.68 7.0 +WO2 O41 W15 O49 89.68 7.0 +WO2 O41 W15 OP8 89.68 7.0 +WO2 O42 W15 O49 89.68 7.0 +WO2 O42 W15 OP8 89.68 7.0 +WO2 O49 W15 OP8 168.32 7.43 +WO2 O10 W16 O11 89.68 7.0 +WO2 O10 W16 O17 89.68 7.0 +WO2 O10 W16 O19 168.94 8.32 +WO2 O10 W16 O54 89.68 7.0 +WO2 O10 W16 OP4 89.68 7.0 +WO2 O11 W16 O17 168.94 8.32 +WO2 O11 W16 O19 89.68 7.0 +WO2 O11 W16 O54 89.68 7.0 +WO2 O11 W16 OP4 89.68 7.0 +WO2 O17 W16 O19 89.68 7.0 +WO2 O17 W16 O54 89.68 7.0 +WO2 O17 W16 OP4 89.68 7.0 +WO2 O19 W16 O54 89.68 7.0 +WO2 O19 W16 OP4 89.68 7.0 +WO2 O54 W16 OP4 168.32 7.43 +WO2 O17 W17 O18 89.68 7.0 +WO2 O17 W17 O27 89.68 7.0 +WO2 O17 W17 O52 168.94 8.32 +WO2 O17 W17 O53 89.68 7.0 +WO2 O17 W17 OP4 89.68 7.0 +WO2 O18 W17 O27 89.68 7.0 +WO2 O18 W17 O52 89.68 7.0 +WO2 O18 W17 O53 168.94 8.32 +WO2 O18 W17 OP4 89.68 7.0 +WO2 O27 W17 O52 89.68 7.0 +WO2 O27 W17 O53 89.68 7.0 +WO2 O27 W17 OP4 168.32 7.43 +WO2 O52 W17 O53 89.68 7.0 +WO2 O52 W17 OP4 89.68 7.0 +WO2 O53 W17 OP4 89.68 7.0 +WO2 O12 W18 O13 89.68 7.0 +WO2 O12 W18 O18 89.68 7.0 +WO2 O12 W18 O19 168.94 8.32 +WO2 O12 W18 O26 89.68 7.0 +WO2 O12 W18 OP4 89.68 7.0 +WO2 O13 W18 O18 168.94 8.32 +WO2 O13 W18 O19 89.68 7.0 +WO2 O13 W18 O26 89.68 7.0 +WO2 O13 W18 OP4 89.68 7.0 +WO2 O18 W18 O19 89.68 7.0 +WO2 O18 W18 O26 89.68 7.0 +WO2 O18 W18 OP4 89.68 7.0 +WO2 O19 W18 O26 89.68 7.0 +WO2 O19 W18 OP4 89.68 7.0 +WO2 O26 W18 OP4 168.32 7.43 +WO2 O5 W2 O28 89.68 7.0 +WO2 O5 W2 O31 168.94 8.32 +WO2 O5 W2 O37 89.68 7.0 +WO2 O5 W2 O44 89.68 7.0 +WO2 O5 W2 OP7 89.68 7.0 +WO2 O28 W2 O31 89.68 7.0 +WO2 O28 W2 O37 168.94 8.32 +WO2 O28 W2 O44 89.68 7.0 +WO2 O28 W2 OP7 89.68 7.0 +WO2 O31 W2 O37 89.68 7.0 +WO2 O31 W2 O44 89.68 7.0 +WO2 O31 W2 OP7 89.68 7.0 +WO2 O37 W2 O44 89.68 7.0 +WO2 O37 W2 OP7 89.68 7.0 +WO2 O44 W2 OP7 168.32 7.43 +WO2 O2 W3 O8 89.68 7.0 +WO2 O2 W3 O11 168.94 8.32 +WO2 O2 W3 O15 89.68 7.0 +WO2 O2 W3 O24 89.68 7.0 +WO2 O2 W3 OP2 89.68 7.0 +WO2 O8 W3 O11 89.68 7.0 +WO2 O8 W3 O15 168.94 8.32 +WO2 O8 W3 O24 89.68 7.0 +WO2 O8 W3 OP2 89.68 7.0 +WO2 O11 W3 O15 89.68 7.0 +WO2 O11 W3 O24 89.68 7.0 +WO2 O11 W3 OP2 89.68 7.0 +WO2 O15 W3 O24 89.68 7.0 +WO2 O15 W3 OP2 89.68 7.0 +WO2 O24 W3 OP2 168.32 7.43 +WO2 O2 W4 O29 89.68 7.0 +WO2 O2 W4 O34 168.94 8.32 +WO2 O2 W4 O38 89.68 7.0 +WO2 O2 W4 O47 89.68 7.0 +WO2 O2 W4 OP6 89.68 7.0 +WO2 O29 W4 O34 89.68 7.0 +WO2 O29 W4 O38 168.94 8.32 +WO2 O29 W4 O47 89.68 7.0 +WO2 O29 W4 OP6 89.68 7.0 +WO2 O34 W4 O38 89.68 7.0 +WO2 O34 W4 O47 89.68 7.0 +WO2 O34 W4 OP6 89.68 7.0 +WO2 O38 W4 O47 89.68 7.0 +WO2 O38 W4 OP6 89.68 7.0 +WO2 O47 W4 OP6 168.32 7.43 +WO2 O4 W5 O7 89.68 7.0 +WO2 O4 W5 O16 89.68 7.0 +WO2 O4 W5 O22 89.68 7.0 +WO2 O4 W5 O53 168.94 8.32 +WO2 O4 W5 OP1 89.68 7.0 +WO2 O7 W5 O16 168.94 8.32 +WO2 O7 W5 O22 89.68 7.0 +WO2 O7 W5 O53 89.68 7.0 +WO2 O7 W5 OP1 89.68 7.0 +WO2 O16 W5 O22 89.68 7.0 +WO2 O16 W5 O53 89.68 7.0 +WO2 O16 W5 OP1 89.68 7.0 +WO2 O22 W5 O53 89.68 7.0 +WO2 O22 W5 OP1 168.32 7.43 +WO2 O53 W5 OP1 89.68 7.0 +WO2 O4 W6 O28 89.68 7.0 +WO2 O4 W6 O32 168.94 8.32 +WO2 O4 W6 O39 89.68 7.0 +WO2 O4 W6 O45 89.68 7.0 +WO2 O4 W6 OP5 89.68 7.0 +WO2 O28 W6 O32 89.68 7.0 +WO2 O28 W6 O39 168.94 8.32 +WO2 O28 W6 O45 89.68 7.0 +WO2 O28 W6 OP5 89.68 7.0 +WO2 O32 W6 O39 89.68 7.0 +WO2 O32 W6 O45 89.68 7.0 +WO2 O32 W6 OP5 89.68 7.0 +WO2 O39 W6 O45 89.68 7.0 +WO2 O39 W6 OP5 89.68 7.0 +WO2 O45 W6 OP5 168.32 7.43 +WO2 O1 W7 O9 89.68 7.0 +WO2 O1 W7 O13 168.94 8.32 +WO2 O1 W7 O15 89.68 7.0 +WO2 O1 W7 O25 89.68 7.0 +WO2 O1 W7 OP2 89.68 7.0 +WO2 O9 W7 O13 89.68 7.0 +WO2 O9 W7 O15 168.94 8.32 +WO2 O9 W7 O25 89.68 7.0 +WO2 O9 W7 OP2 89.68 7.0 +WO2 O13 W7 O15 89.68 7.0 +WO2 O13 W7 O25 89.68 7.0 +WO2 O13 W7 OP2 89.68 7.0 +WO2 O15 W7 O25 89.68 7.0 +WO2 O15 W7 OP2 89.68 7.0 +WO2 O25 W7 OP2 168.32 7.43 +WO2 O1 W8 O30 89.68 7.0 +WO2 O1 W8 O36 168.94 8.32 +WO2 O1 W8 O38 89.68 7.0 +WO2 O1 W8 O48 89.68 7.0 +WO2 O1 W8 OP6 89.68 7.0 +WO2 O30 W8 O36 89.68 7.0 +WO2 O30 W8 O38 168.94 8.32 +WO2 O30 W8 O48 89.68 7.0 +WO2 O30 W8 OP6 89.68 7.0 +WO2 O36 W8 O38 89.68 7.0 +WO2 O36 W8 O48 89.68 7.0 +WO2 O36 W8 OP6 89.68 7.0 +WO2 O38 W8 O48 89.68 7.0 +WO2 O38 W8 OP6 89.68 7.0 +WO2 O48 W8 OP6 168.32 7.43 +WO2 O6 W9 O9 89.68 7.0 +WO2 O6 W9 O12 168.94 8.32 +WO2 O6 W9 O14 89.68 7.0 +WO2 O6 W9 O20 89.68 7.0 +WO2 O6 W9 OP3 89.68 7.0 +WO2 O9 W9 O12 89.68 7.0 +WO2 O9 W9 O14 168.94 8.32 +WO2 O9 W9 O20 89.68 7.0 +WO2 O9 W9 OP3 89.68 7.0 +WO2 O12 W9 O14 89.68 7.0 +WO2 O12 W9 O20 89.68 7.0 +WO2 O12 W9 OP3 89.68 7.0 +WO2 O14 W9 O20 89.68 7.0 +WO2 O14 W9 OP3 89.68 7.0 +WO2 O20 W9 OP3 168.32 7.43 loop_ _chem_comp_chir.comp_id @@ -716,14 +813,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WO2 acedrg 288 "dictionary generator" -WO2 acedrg_database 12 "data source" -WO2 rdkit 2019.09.1 "Chemoinformatics tool" -WO2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WO2 servalcat 0.4.62 'optimization tool' +WO2 acedrg 311 'dictionary generator' +WO2 'acedrg_database' 12 'data source' +WO2 rdkit 2019.09.1 'Chemoinformatics tool' +WO2 servalcat 0.4.93 'optimization tool' +WO2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WO3.cif b/w/WO3.cif index 7b669ef7cc..44266c01c1 100644 --- a/w/WO3.cif +++ b/w/WO3.cif @@ -7,75 +7,124 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -WO3 WO3 "TRI-TUNGSTEN(VI) OXIDE COMPLEX" NON-POLYMER 1 0 . +WO3 WO3 "TRI-TUNGSTEN(VI) OXIDE COMPLEX" NON-POLYMER 13 0 . data_comp_WO3 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO3 WA W W 0 55.245 33.134 41.671 -WO3 WB W W 0 58.273 34.684 41.652 -WO3 WC W W 0 58.135 31.297 41.691 -WO3 O O O -2 57.209 33.045 42.865 -WO3 O1A O O -2 53.873 34.215 40.205 -WO3 O2A O O -2 54.175 34.442 43.201 -WO3 O3A O O -2 56.279 34.803 40.512 -WO3 O4A O O -2 54.203 31.379 42.687 -WO3 O1B O O -2 59.455 35.934 40.125 -WO3 O2B O O -2 59.662 35.651 43.210 -WO3 O3B O O -2 59.308 32.933 40.578 -WO3 O4B O O -2 57.157 36.402 42.697 -WO3 O1C O O -2 59.163 29.931 40.152 -WO3 O2C O O -2 57.020 29.983 43.214 -WO3 O3C O O -2 56.138 31.335 40.550 -WO3 O4C O O -2 60.046 32.173 42.623 +WO3 WA WA W W 0.00 55.754 33.036 41.736 +WO3 WB WB W W 0.00 57.929 34.275 41.667 +WO3 WC WC W W 0.00 57.917 31.772 41.698 +WO3 O O O O -2.00 57.224 33.039 42.686 +WO3 O1A O1A O O -2.00 54.434 33.026 40.602 +WO3 O2A O2A O O -2.00 54.859 34.187 42.688 +WO3 O3A O3A O O -2.00 56.449 34.293 40.753 +WO3 O4A O4A O O -2.00 54.854 31.913 42.717 +WO3 O1B O1B O O -2.00 58.550 35.378 40.473 +WO3 O2B O2B O O -2.00 59.399 34.509 42.570 +WO3 O3B O3B O O -2.00 58.641 33.008 40.711 +WO3 O4B O4B O O -2.00 57.429 35.653 42.607 +WO3 O1C O1C O O -2.00 58.526 30.633 40.532 +WO3 O2C O2C O O -2.00 57.409 30.423 42.674 +WO3 O3C O3C O O -2.00 56.433 31.743 40.789 +WO3 O4C O4C O O -2.00 59.386 31.548 42.606 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 -_chem_comp_bond.value_order +_chem_comp_bond.type _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO3 WA O1A DOUB 2.28 0.2 2.28 0.2 -WO3 WA O3A DOUB 2.28 0.2 2.28 0.2 -WO3 WA O3C DOUB 2.300 0.04 2.300 0.04 -WO3 WA O4A DOUB 2.28 0.2 2.28 0.2 -WO3 WA O DOUB 2.300 0.04 2.300 0.04 -WO3 WA O2A DOUB 2.28 0.2 2.28 0.2 -WO3 WB O1B DOUB 2.300 0.04 2.300 0.04 -WO3 WB O3B DOUB 2.300 0.04 2.300 0.04 -WO3 WB O3A DOUB 2.300 0.04 2.300 0.04 -WO3 WB O4B DOUB 2.300 0.04 2.300 0.04 -WO3 WB O DOUB 2.300 0.04 2.300 0.04 -WO3 WB O2B DOUB 2.300 0.04 2.300 0.04 -WO3 WC O1C DOUB 2.300 0.04 2.300 0.04 -WO3 WC O3B DOUB 2.300 0.04 2.300 0.04 -WO3 WC O3C DOUB 2.300 0.04 2.300 0.04 -WO3 WC O4C DOUB 2.300 0.04 2.300 0.04 -WO3 WC O DOUB 2.300 0.04 2.300 0.04 -WO3 WC O2C DOUB 2.300 0.04 2.300 0.04 - -loop_ -_acedrg_chem_comp_description_generator.comp_id -_acedrg_chem_comp_description_generator.program_name -_acedrg_chem_comp_description_generator.program_version -_acedrg_chem_comp_description_generator.descriptor -WO3 acedrg 300 "dictionary generator" -WO3 acedrg_database 12 "data source" +WO3 WA O1A DOUB 1.74 0.03 1.74 0.03 +WO3 WA O3A DOUB 1.74 0.03 1.74 0.03 +WO3 WA O3C DOUB 1.74 0.03 1.74 0.03 +WO3 WA O4A DOUB 1.74 0.03 1.74 0.03 +WO3 WA O DOUB 1.74 0.03 1.74 0.03 +WO3 WA O2A DOUB 1.74 0.03 1.74 0.03 +WO3 WB O1B DOUB 1.74 0.03 1.74 0.03 +WO3 WB O3B DOUB 1.74 0.03 1.74 0.03 +WO3 WB O3A DOUB 1.74 0.03 1.74 0.03 +WO3 WB O4B DOUB 1.74 0.03 1.74 0.03 +WO3 WB O DOUB 1.74 0.03 1.74 0.03 +WO3 WB O2B DOUB 1.74 0.03 1.74 0.03 +WO3 WC O1C DOUB 1.74 0.03 1.74 0.03 +WO3 WC O3B DOUB 1.74 0.03 1.74 0.03 +WO3 WC O3C DOUB 1.74 0.03 1.74 0.03 +WO3 WC O4C DOUB 1.74 0.03 1.74 0.03 +WO3 WC O DOUB 1.74 0.03 1.74 0.03 +WO3 WC O2C DOUB 1.74 0.03 1.74 0.03 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WO3 servalcat 0.4.88 'optimization tool' -WO3 metalCoord 0.1.47 'metal coordination analysis' +WO3 acedrg 311 'dictionary generator' +WO3 'acedrg_database' 12 'data source' +WO3 rdkit 2019.09.1 'Chemoinformatics tool' +WO3 metalCoord 0.1.63 'metal coordination analysis' +WO3 servalcat 0.4.93 'optimization tool' + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WO3 O1A WA O3A 89.68 7.0 +WO3 O1A WA O3C 89.68 7.0 +WO3 O1A WA O4A 89.68 7.0 +WO3 O1A WA O 168.94 8.32 +WO3 O1A WA O2A 89.68 7.0 +WO3 O3A WA O3C 89.68 7.0 +WO3 O3A WA O4A 168.94 8.32 +WO3 O3A WA O 89.68 7.0 +WO3 O3A WA O2A 89.68 7.0 +WO3 O3C WA O4A 89.68 7.0 +WO3 O3C WA O 89.68 7.0 +WO3 O3C WA O2A 168.32 7.43 +WO3 O4A WA O 89.68 7.0 +WO3 O4A WA O2A 89.68 7.0 +WO3 O WA O2A 89.68 7.0 +WO3 O1B WB O3B 89.68 7.0 +WO3 O1B WB O3A 89.68 7.0 +WO3 O1B WB O4B 89.68 7.0 +WO3 O1B WB O 168.94 8.32 +WO3 O1B WB O2B 89.68 7.0 +WO3 O3B WB O3A 89.68 7.0 +WO3 O3B WB O4B 168.94 8.32 +WO3 O3B WB O 89.68 7.0 +WO3 O3B WB O2B 89.68 7.0 +WO3 O3A WB O4B 89.68 7.0 +WO3 O3A WB O 89.68 7.0 +WO3 O3A WB O2B 168.32 7.43 +WO3 O4B WB O 89.68 7.0 +WO3 O4B WB O2B 89.68 7.0 +WO3 O WB O2B 89.68 7.0 +WO3 O1C WC O3B 89.68 7.0 +WO3 O1C WC O3C 89.68 7.0 +WO3 O1C WC O4C 89.68 7.0 +WO3 O1C WC O 168.94 8.32 +WO3 O1C WC O2C 89.68 7.0 +WO3 O3B WC O3C 89.68 7.0 +WO3 O3B WC O4C 89.68 7.0 +WO3 O3B WC O 89.68 7.0 +WO3 O3B WC O2C 168.94 8.32 +WO3 O3C WC O4C 168.32 7.43 +WO3 O3C WC O 89.68 7.0 +WO3 O3C WC O2C 89.68 7.0 +WO3 O4C WC O 89.68 7.0 +WO3 O4C WC O2C 89.68 7.0 +WO3 O WC O2C 89.68 7.0 diff --git a/w/WO4.cif b/w/WO4.cif index e95510fb77..3d0695f8a3 100644 --- a/w/WO4.cif +++ b/w/WO4.cif @@ -13,17 +13,18 @@ data_comp_WO4 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO4 W W W 0.00 7.645 23.350 15.130 -WO4 O1 O O -2.00 6.279 23.470 16.201 -WO4 O2 O O -2.00 8.335 24.707 15.973 -WO4 O3 O O -2.00 8.364 22.270 16.289 -WO4 O4 O O -2.00 9.130 23.247 14.228 +WO4 W W W W 0.00 7.645 23.350 15.130 +WO4 O1 O1 O O -2.00 6.279 23.470 16.201 +WO4 O2 O2 O O -2.00 8.335 24.707 15.973 +WO4 O3 O3 O O -1 8.364 22.270 16.289 +WO4 O4 O4 O O -1 9.130 23.247 14.228 loop_ _chem_comp_bond.comp_id @@ -44,11 +45,11 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WO4 acedrg 302 'dictionary generator' +WO4 acedrg 311 'dictionary generator' WO4 'acedrg_database' 12 'data source' WO4 rdkit 2019.09.1 'Chemoinformatics tool' -WO4 servalcat 0.4.92 'optimization tool' -WO4 metalCoord 0.1.51 'metal coordination analysis' +WO4 metalCoord 0.1.63 'metal coordination analysis' +WO4 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO4 O3 W O4 89.679 6.998 -WO4 O3 W O1 89.679 6.998 -WO4 O3 W O2 89.679 6.998 -WO4 O4 W O1 168.941 8.321 -WO4 O4 W O2 89.679 6.998 -WO4 O1 W O2 89.679 6.998 +WO4 O3 W O4 89.68 7.0 +WO4 O3 W O1 89.68 7.0 +WO4 O3 W O2 89.68 7.0 +WO4 O4 W O1 168.94 8.32 +WO4 O4 W O2 89.68 7.0 +WO4 O1 W O2 89.68 7.0 diff --git a/w/WO5.cif b/w/WO5.cif index e2bae12f46..3eba922b5a 100644 --- a/w/WO5.cif +++ b/w/WO5.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WO5 WO5 "TUNGSTATE(VI) ION" NON-POLYMER 10 5 . data_comp_WO5 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,17 +20,17 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO5 W W W W 5.00 11.520 28.558 9.944 -WO5 O1 O1 O O -1 12.349 28.572 8.437 -WO5 O2 O2 O O -1 11.175 28.445 11.630 -WO5 O3 O3 O O -1 9.862 29.005 9.319 -WO5 O4 O4 O O -1 11.417 26.844 9.814 -WO5 O5 O5 O O -1 12.106 30.151 10.222 -WO5 H1 H1 H H 0 11.772 28.578 7.791 -WO5 H2 H2 H H 0 10.444 27.999 11.756 -WO5 H3 H3 H H 0 9.252 28.589 9.771 -WO5 H4 H4 H H 0 10.586 26.601 9.811 -WO5 H5 H5 H H 0 11.442 30.706 10.230 +WO5 W W W W 5.00 11.494 28.494 9.911 +WO5 O1 O1 O O -1 12.651 28.510 8.639 +WO5 O2 O2 O O -1 10.772 28.406 11.477 +WO5 O3 O3 O O -1 10.023 28.871 8.900 +WO5 O4 O4 O O -1 11.466 26.776 9.789 +WO5 O5 O5 O O -1 11.960 30.109 10.278 +WO5 H1 H1 H H 0 12.254 28.351 7.886 +WO5 H2 H2 H H 0 10.069 27.900 11.459 +WO5 H3 H3 H H 0 9.304 28.759 9.369 +WO5 H4 H4 H H 0 10.664 26.514 9.593 +WO5 H5 H5 H H 0 11.298 30.644 10.120 loop_ _chem_comp_tree.comp_id @@ -76,11 +75,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO5 W O1 SING n 1.72 0.05 1.72 0.05 -WO5 W O2 SING n 1.72 0.05 1.72 0.05 -WO5 W O3 SING n 1.79 0.17 1.79 0.17 -WO5 W O4 SING n 1.72 0.05 1.72 0.05 -WO5 W O5 SING n 1.72 0.05 1.72 0.05 +WO5 W O1 SINGLE n 1.72 0.05 1.72 0.05 +WO5 W O2 SINGLE n 1.72 0.05 1.72 0.05 +WO5 W O3 SINGLE n 1.79 0.17 1.79 0.17 +WO5 W O4 SINGLE n 1.72 0.05 1.72 0.05 +WO5 W O5 SINGLE n 1.72 0.05 1.72 0.05 WO5 O1 H1 SINGLE n 0.972 0.0180 0.866 0.0200 WO5 O2 H2 SINGLE n 0.972 0.0180 0.866 0.0200 WO5 O3 H3 SINGLE n 0.972 0.0180 0.866 0.0200 @@ -94,35 +93,29 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO5 W O1 H1 109.47 5.0 -WO5 W O2 H2 109.47 5.0 -WO5 W O3 H3 109.47 5.0 -WO5 W O4 H4 109.47 5.0 -WO5 W O5 H5 109.47 5.0 -WO5 O1 W O3 96.802 7.176 -WO5 O1 W O4 88.843 6.551 -WO5 O1 W O5 88.843 6.551 -WO5 O1 W O2 161.387 6.781 -WO5 O3 W O4 96.802 7.176 -WO5 O3 W O5 96.802 7.176 -WO5 O3 W O2 96.802 7.176 -WO5 O4 W O5 161.387 6.781 -WO5 O4 W O2 88.843 6.551 -WO5 O5 W O2 88.843 6.551 +WO5 W O1 H1 109.47 5.0 +WO5 W O2 H2 109.47 5.0 +WO5 W O3 H3 109.47 5.0 +WO5 W O4 H4 109.47 5.0 +WO5 W O5 H5 109.47 5.0 +WO5 O1 W O3 96.8 7.18 +WO5 O1 W O4 88.84 6.55 +WO5 O1 W O5 88.84 6.55 +WO5 O1 W O2 161.39 6.78 +WO5 O3 W O4 96.8 7.18 +WO5 O3 W O5 96.8 7.18 +WO5 O3 W O2 96.8 7.18 +WO5 O4 W O5 161.39 6.78 +WO5 O4 W O2 88.84 6.55 +WO5 O5 W O2 88.84 6.55 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WO5 acedrg 290 "dictionary generator" -WO5 acedrg_database 12 "data source" -WO5 rdkit 2019.09.1 "Chemoinformatics tool" -WO5 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WO5 servalcat 0.4.62 'optimization tool' +WO5 acedrg 311 'dictionary generator' +WO5 'acedrg_database' 12 'data source' +WO5 rdkit 2019.09.1 'Chemoinformatics tool' +WO5 servalcat 0.4.93 'optimization tool' +WO5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WO6.cif b/w/WO6.cif index e88bd13865..16bf55d189 100644 --- a/w/WO6.cif +++ b/w/WO6.cif @@ -13,17 +13,18 @@ data_comp_WO6 loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WO6 W W W 0.00 12.450 30.492 39.808 -WO6 O1 O O -2.00 12.150 30.580 37.985 -WO6 O2 O O -2.00 12.526 32.199 39.886 -WO6 O3 O O -2.00 13.874 29.584 39.539 -WO6 O4 O O -2.00 10.954 29.693 40.024 +WO6 W W W W 0.00 12.454 30.373 39.813 +WO6 O1 O1 O O -2.00 12.045 30.336 37.957 +WO6 O2 O2 O O -1 12.603 32.038 40.123 +WO6 O3 O3 O O -1 14.227 29.882 39.339 +WO6 O4 O4 O O -1 10.607 30.058 40.132 loop_ _chem_comp_bond.comp_id @@ -34,21 +35,21 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WO6 W O2 SING 1.71 0.05 1.71 0.05 -WO6 W O1 DOUB 1.85 0.06 1.85 0.06 -WO6 O3 W SING 1.71 0.05 1.71 0.05 -WO6 O4 W SING 1.71 0.05 1.71 0.05 +WO6 W O2 SING 1.7 0.06 1.7 0.06 +WO6 W O1 DOUB 1.9 0.03 1.9 0.03 +WO6 O3 W SING 1.9 0.03 1.9 0.03 +WO6 O4 W SING 1.9 0.03 1.9 0.03 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WO6 acedrg 302 'dictionary generator' +WO6 acedrg 311 'dictionary generator' WO6 'acedrg_database' 12 'data source' WO6 rdkit 2019.09.1 'Chemoinformatics tool' -WO6 servalcat 0.4.92 'optimization tool' -WO6 metalCoord 0.1.51 'metal coordination analysis' +WO6 metalCoord 0.1.63 'metal coordination analysis' +WO6 servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -57,9 +58,9 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WO6 O1 W O3 90.269 6.552 -WO6 O1 W O4 90.269 6.552 -WO6 O1 W O2 90.269 6.552 -WO6 O3 W O4 118.958 8.64 -WO6 O3 W O2 118.958 8.64 -WO6 O4 W O2 118.958 8.64 +WO6 O1 W O3 87.25 2.86 +WO6 O1 W O4 87.25 2.86 +WO6 O1 W O2 102.46 2.86 +WO6 O3 W O4 154.81 5.33 +WO6 O3 W O2 102.46 2.86 +WO6 O4 W O2 102.46 2.86 diff --git a/w/WPC.cif b/w/WPC.cif index 21fd3b7ef7..09c5ece7fb 100644 --- a/w/WPC.cif +++ b/w/WPC.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WPC WPC "[29H,31H-phthalocyaninato(2-)-kappa~4~N~29~,N~30~,N~31~,N~32~]iron" NON-POLYMER 56 40 . data_comp_WPC - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,63 +20,63 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WPC FE FE FE FE 2.00 65.299 -55.294 -8.733 -WPC C24 C24 C CR16 0 69.179 -51.313 -9.054 -WPC C23 C23 C CR16 0 70.521 -51.311 -9.372 -WPC C22 C22 C CR16 0 71.190 -52.487 -9.714 -WPC C21 C21 C CR16 0 70.537 -53.701 -9.748 -WPC C6 C6 C CR56 0 68.516 -52.535 -9.088 -WPC C7 C7 C CR5 0 67.155 -52.922 -8.825 -WPC N3 N3 N N 0 66.174 -52.043 -8.456 -WPC C4 C4 C CR5 0 64.869 -52.361 -8.193 -WPC C1 C1 C CR56 0 63.870 -51.393 -7.825 -WPC C25 C25 C CR16 0 63.905 -50.015 -7.644 -WPC C26 C26 C CR16 0 62.728 -49.393 -7.282 -WPC C27 C27 C CR16 0 61.548 -50.116 -7.104 -WPC C28 C28 C CR16 0 61.508 -51.483 -7.283 -WPC C2 C2 C CR56 0 62.692 -52.115 -7.648 -WPC N2 N2 N NRD5 -1 67.017 -54.240 -8.999 -WPC N6 N6 N NRD5 -1 63.581 -56.348 -8.470 -WPC N4 N4 N NRD5 0 66.274 -57.008 -9.229 -WPC N1 N1 N NRD5 0 64.325 -53.581 -8.233 -WPC C3 C3 C CR5 0 63.031 -53.487 -7.916 -WPC N7 N7 N N 0 62.133 -54.518 -7.848 -WPC C16 C16 C CR5 0 62.405 -55.835 -8.096 -WPC C5 C5 C CR56 0 69.183 -53.709 -9.429 -WPC C8 C8 C CR5 0 68.196 -54.754 -9.358 -WPC N5 N5 N N 0 68.463 -56.069 -9.627 -WPC C11 C11 C CR5 0 67.569 -57.101 -9.545 -WPC C10 C10 C CR56 0 67.911 -58.476 -9.798 -WPC C20 C20 C CR16 0 69.096 -59.108 -10.157 -WPC C19 C19 C CR16 0 69.061 -60.478 -10.321 -WPC C18 C18 C CR16 0 67.882 -61.202 -10.134 -WPC C17 C17 C CR16 0 66.704 -60.579 -9.778 -WPC C9 C9 C CR56 0 66.735 -59.199 -9.612 -WPC C12 C12 C CR5 0 65.733 -58.229 -9.254 -WPC N8 N8 N N 0 64.430 -58.548 -8.987 -WPC C15 C15 C CR5 0 63.450 -57.670 -8.615 -WPC C14 C14 C CR56 0 62.097 -58.061 -8.318 -WPC C32 C32 C CR16 0 61.443 -59.289 -8.315 -WPC C13 C13 C CR56 0 61.428 -56.886 -7.986 -WPC C29 C29 C CR16 0 60.081 -56.898 -7.640 -WPC C30 C30 C CR16 0 59.436 -58.117 -7.638 -WPC C31 C31 C CR16 0 60.107 -59.295 -7.971 -WPC H1 H1 H H 0 68.731 -50.516 -8.823 -WPC H2 H2 H H 0 70.997 -50.497 -9.358 -WPC H3 H3 H H 0 72.108 -52.450 -9.926 -WPC H4 H4 H H 0 70.993 -54.493 -9.980 -WPC H5 H5 H H 0 64.700 -49.522 -7.762 -WPC H6 H6 H H 0 62.721 -48.459 -7.151 -WPC H7 H7 H H 0 60.760 -49.659 -6.856 -WPC H8 H8 H H 0 60.708 -51.967 -7.162 -WPC H9 H9 H H 0 69.895 -58.623 -10.285 -WPC H10 H10 H H 0 69.849 -60.934 -10.564 -WPC H11 H11 H H 0 67.892 -62.137 -10.254 -WPC H12 H12 H H 0 65.911 -61.073 -9.653 -WPC H13 H13 H H 0 61.892 -60.087 -8.540 -WPC H14 H14 H H 0 59.623 -56.105 -7.414 -WPC H15 H15 H H 0 58.523 -58.157 -7.407 -WPC H16 H16 H H 0 59.637 -60.112 -7.960 +WPC FE FE FE FE 2.00 65.286 -55.293 -8.768 +WPC C24 C24 C CR16 0 69.160 -51.308 -9.096 +WPC C23 C23 C CR16 0 70.499 -51.301 -9.431 +WPC C22 C22 C CR16 0 71.169 -52.477 -9.773 +WPC C21 C21 C CR16 0 70.521 -53.695 -9.790 +WPC C6 C6 C CR56 0 68.503 -52.533 -9.112 +WPC C7 C7 C CR5 0 67.147 -52.924 -8.830 +WPC N3 N3 N N 0 66.167 -52.047 -8.455 +WPC C4 C4 C CR5 0 64.868 -52.370 -8.172 +WPC C1 C1 C CR56 0 63.875 -51.407 -7.775 +WPC C25 C25 C CR16 0 63.912 -50.030 -7.579 +WPC C26 C26 C CR16 0 62.742 -49.413 -7.188 +WPC C27 C27 C CR16 0 61.565 -50.139 -6.996 +WPC C28 C28 C CR16 0 61.524 -51.505 -7.190 +WPC C2 C2 C CR56 0 62.701 -52.131 -7.584 +WPC N2 N2 N NRD5 -1 67.012 -54.244 -8.993 +WPC N6 N6 N NRD5 -1 63.588 -56.358 -8.435 +WPC N4 N4 N NRD5 1 66.275 -57.013 -9.211 +WPC N1 N1 N NRD5 1 64.325 -53.590 -8.216 +WPC C3 C3 C CR5 0 63.036 -53.500 -7.874 +WPC N7 N7 N N 0 62.141 -54.532 -7.799 +WPC C16 C16 C CR5 0 62.411 -55.848 -8.059 +WPC C5 C5 C CR56 0 69.171 -53.706 -9.454 +WPC C8 C8 C CR5 0 68.191 -54.755 -9.362 +WPC N5 N5 N N 0 68.460 -56.071 -9.625 +WPC C11 C11 C CR5 0 67.566 -57.103 -9.548 +WPC C10 C10 C CR56 0 67.902 -58.473 -9.830 +WPC C20 C20 C CR16 0 69.081 -59.101 -10.217 +WPC C19 C19 C CR16 0 69.042 -60.467 -10.403 +WPC C18 C18 C CR16 0 67.865 -61.193 -10.212 +WPC C17 C17 C CR16 0 66.693 -60.575 -9.828 +WPC C9 C9 C CR56 0 66.729 -59.198 -9.638 +WPC C12 C12 C CR5 0 65.734 -58.234 -9.249 +WPC N8 N8 N N 0 64.434 -58.556 -8.969 +WPC C15 C15 C CR5 0 63.454 -57.679 -8.591 +WPC C14 C14 C CR56 0 62.101 -58.071 -8.301 +WPC C32 C32 C CR16 0 61.445 -59.298 -8.310 +WPC C13 C13 C CR56 0 61.432 -56.898 -7.960 +WPC C29 C29 C CR16 0 60.085 -56.911 -7.616 +WPC C30 C30 C CR16 0 59.438 -58.129 -7.627 +WPC C31 C31 C CR16 0 60.108 -59.305 -7.969 +WPC H1 H1 H H 0 68.712 -50.511 -8.866 +WPC H2 H2 H H 0 70.971 -50.485 -9.429 +WPC H3 H3 H H 0 72.084 -52.437 -9.996 +WPC H4 H4 H H 0 70.978 -54.486 -10.022 +WPC H5 H5 H H 0 64.704 -49.535 -7.707 +WPC H6 H6 H H 0 62.736 -48.481 -7.047 +WPC H7 H7 H H 0 60.783 -49.687 -6.729 +WPC H8 H8 H H 0 60.727 -51.991 -7.059 +WPC H9 H9 H H 0 69.879 -58.615 -10.348 +WPC H10 H10 H H 0 69.826 -60.920 -10.666 +WPC H11 H11 H H 0 67.872 -62.126 -10.348 +WPC H12 H12 H H 0 65.901 -61.070 -9.699 +WPC H13 H13 H H 0 61.893 -60.095 -8.540 +WPC H14 H14 H H 0 59.627 -56.119 -7.385 +WPC H15 H15 H H 0 58.524 -58.170 -7.398 +WPC H16 H16 H H 0 59.637 -60.122 -7.966 loop_ _chem_comp_acedrg.comp_id @@ -150,10 +149,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WPC N4 FE SING n 2.04 0.09 2.04 0.09 -WPC N2 FE SING n 2.04 0.09 2.04 0.09 -WPC FE N6 SING n 2.04 0.09 2.04 0.09 -WPC FE N1 SING n 2.04 0.09 2.04 0.09 +WPC N4 FE SINGLE n 2.04 0.09 2.04 0.09 +WPC N2 FE SINGLE n 2.04 0.09 2.04 0.09 +WPC FE N6 SINGLE n 2.04 0.09 2.04 0.09 +WPC FE N1 SINGLE n 2.04 0.09 2.04 0.09 WPC C19 C18 DOUBLE y 1.395 0.0120 1.395 0.0120 WPC C20 C19 SINGLE y 1.379 0.0113 1.379 0.0113 WPC C18 C17 SINGLE y 1.379 0.0113 1.379 0.0113 @@ -226,116 +225,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WPC C23 C24 C6 117.459 1.50 -WPC C23 C24 H1 121.048 1.50 -WPC C6 C24 H1 121.493 1.50 -WPC C22 C23 C24 121.275 1.50 -WPC C22 C23 H2 119.322 1.50 -WPC C24 C23 H2 119.399 1.50 -WPC C21 C22 C23 121.275 1.50 -WPC C21 C22 H3 119.399 1.50 -WPC C23 C22 H3 119.322 1.50 -WPC C22 C21 C5 117.459 1.50 -WPC C22 C21 H4 121.048 1.50 -WPC C5 C21 H4 121.493 1.50 -WPC C5 C6 C24 121.271 1.50 -WPC C5 C6 C7 106.897 3.00 -WPC C24 C6 C7 131.832 3.00 -WPC C6 C7 N2 109.941 1.50 -WPC C6 C7 N3 123.866 3.00 -WPC N2 C7 N3 126.194 3.00 -WPC C7 N3 C4 123.123 3.00 -WPC N3 C4 N1 126.194 3.00 -WPC N3 C4 C1 123.866 3.00 -WPC N1 C4 C1 109.941 1.50 -WPC C4 C1 C25 131.832 3.00 -WPC C4 C1 C2 106.897 3.00 -WPC C25 C1 C2 121.271 1.50 -WPC C1 C25 C26 117.459 1.50 -WPC C1 C25 H5 121.493 1.50 -WPC C26 C25 H5 121.048 1.50 -WPC C25 C26 C27 121.275 1.50 -WPC C25 C26 H6 119.399 1.50 -WPC C27 C26 H6 119.322 1.50 -WPC C26 C27 C28 121.275 1.50 -WPC C26 C27 H7 119.322 1.50 -WPC C28 C27 H7 119.399 1.50 -WPC C2 C28 C27 117.459 1.50 -WPC C2 C28 H8 121.493 1.50 -WPC C27 C28 H8 121.048 1.50 -WPC C3 C2 C1 106.897 3.00 -WPC C3 C2 C28 131.832 3.00 -WPC C1 C2 C28 121.271 1.50 -WPC C8 N2 C7 106.324 3.00 -WPC C15 N6 C16 106.324 3.00 -WPC C11 N4 C12 106.324 3.00 -WPC C4 N1 C3 106.324 3.00 -WPC N1 C3 N7 126.194 3.00 -WPC N1 C3 C2 109.941 1.50 -WPC N7 C3 C2 123.866 3.00 -WPC C16 N7 C3 123.123 3.00 -WPC N6 C16 C13 109.941 1.50 -WPC N6 C16 N7 126.194 3.00 -WPC C13 C16 N7 123.866 3.00 -WPC C21 C5 C8 131.832 3.00 -WPC C21 C5 C6 121.271 1.50 -WPC C8 C5 C6 106.897 3.00 -WPC N5 C8 C5 123.866 3.00 -WPC N5 C8 N2 126.194 3.00 -WPC C5 C8 N2 109.941 1.50 -WPC C11 N5 C8 123.123 3.00 -WPC C10 C11 N5 123.866 3.00 -WPC C10 C11 N4 109.941 1.50 -WPC N5 C11 N4 126.194 3.00 -WPC C20 C10 C9 121.271 1.50 -WPC C20 C10 C11 131.832 3.00 -WPC C9 C10 C11 106.897 3.00 -WPC C19 C20 C10 117.459 1.50 -WPC C19 C20 H9 121.048 1.50 -WPC C10 C20 H9 121.493 1.50 -WPC C18 C19 C20 121.275 1.50 -WPC C18 C19 H10 119.322 1.50 -WPC C20 C19 H10 119.399 1.50 -WPC C19 C18 C17 121.275 1.50 -WPC C19 C18 H11 119.322 1.50 -WPC C17 C18 H11 119.399 1.50 -WPC C18 C17 C9 117.459 1.50 -WPC C18 C17 H12 121.048 1.50 -WPC C9 C17 H12 121.493 1.50 -WPC C17 C9 C10 121.271 1.50 -WPC C17 C9 C12 131.832 3.00 -WPC C10 C9 C12 106.897 3.00 -WPC C9 C12 N4 109.941 1.50 -WPC C9 C12 N8 123.866 3.00 -WPC N4 C12 N8 126.194 3.00 -WPC C12 N8 C15 123.123 3.00 -WPC N8 C15 N6 126.194 3.00 -WPC N8 C15 C14 123.866 3.00 -WPC N6 C15 C14 109.941 1.50 -WPC C15 C14 C32 131.832 3.00 -WPC C15 C14 C13 106.897 3.00 -WPC C32 C14 C13 121.271 1.50 -WPC C14 C32 C31 117.459 1.50 -WPC C14 C32 H13 121.493 1.50 -WPC C31 C32 H13 121.048 1.50 -WPC C14 C13 C16 106.897 3.00 -WPC C14 C13 C29 121.271 1.50 -WPC C16 C13 C29 131.832 3.00 -WPC C13 C29 C30 117.459 1.50 -WPC C13 C29 H14 121.493 1.50 -WPC C30 C29 H14 121.048 1.50 -WPC C31 C30 C29 121.275 1.50 -WPC C31 C30 H15 119.322 1.50 -WPC C29 C30 H15 119.399 1.50 -WPC C32 C31 C30 121.275 1.50 -WPC C32 C31 H16 119.399 1.50 -WPC C30 C31 H16 119.322 1.50 -WPC N4 FE N6 90.0 5.0 -WPC N4 FE N1 180.0 5.0 -WPC N4 FE N2 90.0 5.0 -WPC N6 FE N1 90.0 5.0 -WPC N6 FE N2 180.0 5.0 -WPC N1 FE N2 90.0 5.0 +WPC FE N4 C11 126.8380 5.0 +WPC FE N4 C12 126.8380 5.0 +WPC FE N2 C8 126.8380 5.0 +WPC FE N2 C7 126.8380 5.0 +WPC FE N6 C15 126.8380 5.0 +WPC FE N6 C16 126.8380 5.0 +WPC FE N1 C4 126.8380 5.0 +WPC FE N1 C3 126.8380 5.0 +WPC C23 C24 C6 117.459 1.50 +WPC C23 C24 H1 121.048 1.50 +WPC C6 C24 H1 121.493 1.50 +WPC C22 C23 C24 121.275 1.50 +WPC C22 C23 H2 119.322 1.50 +WPC C24 C23 H2 119.399 1.50 +WPC C21 C22 C23 121.275 1.50 +WPC C21 C22 H3 119.399 1.50 +WPC C23 C22 H3 119.322 1.50 +WPC C22 C21 C5 117.459 1.50 +WPC C22 C21 H4 121.048 1.50 +WPC C5 C21 H4 121.493 1.50 +WPC C5 C6 C24 121.271 1.50 +WPC C5 C6 C7 106.897 3.00 +WPC C24 C6 C7 131.832 3.00 +WPC C6 C7 N2 109.941 1.50 +WPC C6 C7 N3 123.866 3.00 +WPC N2 C7 N3 126.194 3.00 +WPC C7 N3 C4 123.123 3.00 +WPC N3 C4 N1 126.194 3.00 +WPC N3 C4 C1 123.866 3.00 +WPC N1 C4 C1 109.941 1.50 +WPC C4 C1 C25 131.832 3.00 +WPC C4 C1 C2 106.897 3.00 +WPC C25 C1 C2 121.271 1.50 +WPC C1 C25 C26 117.459 1.50 +WPC C1 C25 H5 121.493 1.50 +WPC C26 C25 H5 121.048 1.50 +WPC C25 C26 C27 121.275 1.50 +WPC C25 C26 H6 119.399 1.50 +WPC C27 C26 H6 119.322 1.50 +WPC C26 C27 C28 121.275 1.50 +WPC C26 C27 H7 119.322 1.50 +WPC C28 C27 H7 119.399 1.50 +WPC C2 C28 C27 117.459 1.50 +WPC C2 C28 H8 121.493 1.50 +WPC C27 C28 H8 121.048 1.50 +WPC C3 C2 C1 106.897 3.00 +WPC C3 C2 C28 131.832 3.00 +WPC C1 C2 C28 121.271 1.50 +WPC C8 N2 C7 106.324 3.00 +WPC C15 N6 C16 106.324 3.00 +WPC C11 N4 C12 106.324 3.00 +WPC C4 N1 C3 106.324 3.00 +WPC N1 C3 N7 126.194 3.00 +WPC N1 C3 C2 109.941 1.50 +WPC N7 C3 C2 123.866 3.00 +WPC C16 N7 C3 123.123 3.00 +WPC N6 C16 C13 109.941 1.50 +WPC N6 C16 N7 126.194 3.00 +WPC C13 C16 N7 123.866 3.00 +WPC C21 C5 C8 131.832 3.00 +WPC C21 C5 C6 121.271 1.50 +WPC C8 C5 C6 106.897 3.00 +WPC N5 C8 C5 123.866 3.00 +WPC N5 C8 N2 126.194 3.00 +WPC C5 C8 N2 109.941 1.50 +WPC C11 N5 C8 123.123 3.00 +WPC C10 C11 N5 123.866 3.00 +WPC C10 C11 N4 109.941 1.50 +WPC N5 C11 N4 126.194 3.00 +WPC C20 C10 C9 121.271 1.50 +WPC C20 C10 C11 131.832 3.00 +WPC C9 C10 C11 106.897 3.00 +WPC C19 C20 C10 117.459 1.50 +WPC C19 C20 H9 121.048 1.50 +WPC C10 C20 H9 121.493 1.50 +WPC C18 C19 C20 121.275 1.50 +WPC C18 C19 H10 119.322 1.50 +WPC C20 C19 H10 119.399 1.50 +WPC C19 C18 C17 121.275 1.50 +WPC C19 C18 H11 119.322 1.50 +WPC C17 C18 H11 119.399 1.50 +WPC C18 C17 C9 117.459 1.50 +WPC C18 C17 H12 121.048 1.50 +WPC C9 C17 H12 121.493 1.50 +WPC C17 C9 C10 121.271 1.50 +WPC C17 C9 C12 131.832 3.00 +WPC C10 C9 C12 106.897 3.00 +WPC C9 C12 N4 109.941 1.50 +WPC C9 C12 N8 123.866 3.00 +WPC N4 C12 N8 126.194 3.00 +WPC C12 N8 C15 123.123 3.00 +WPC N8 C15 N6 126.194 3.00 +WPC N8 C15 C14 123.866 3.00 +WPC N6 C15 C14 109.941 1.50 +WPC C15 C14 C32 131.832 3.00 +WPC C15 C14 C13 106.897 3.00 +WPC C32 C14 C13 121.271 1.50 +WPC C14 C32 C31 117.459 1.50 +WPC C14 C32 H13 121.493 1.50 +WPC C31 C32 H13 121.048 1.50 +WPC C14 C13 C16 106.897 3.00 +WPC C14 C13 C29 121.271 1.50 +WPC C16 C13 C29 131.832 3.00 +WPC C13 C29 C30 117.459 1.50 +WPC C13 C29 H14 121.493 1.50 +WPC C30 C29 H14 121.048 1.50 +WPC C31 C30 C29 121.275 1.50 +WPC C31 C30 H15 119.322 1.50 +WPC C29 C30 H15 119.399 1.50 +WPC C32 C31 C30 121.275 1.50 +WPC C32 C31 H16 119.399 1.50 +WPC C30 C31 H16 119.322 1.50 +WPC N4 FE N6 89.77 6.92 +WPC N4 FE N1 172.48 12.51 +WPC N4 FE N2 89.77 6.92 +WPC N6 FE N1 89.77 6.92 +WPC N6 FE N2 172.48 12.51 +WPC N1 FE N2 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -347,176 +354,160 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WPC const_101 C22 C23 C24 C6 0.000 0.0 1 -WPC const_104 H2 C23 C24 H1 0.000 0.0 1 -WPC const_137 C23 C24 C6 C5 0.000 0.0 1 -WPC const_140 H1 C24 C6 C7 0.000 0.0 1 -WPC const_77 C25 C26 C27 C28 0.000 0.0 1 -WPC const_80 H6 C26 C27 H7 0.000 0.0 1 -WPC const_81 C26 C27 C28 C2 0.000 0.0 1 -WPC const_84 H7 C27 C28 H8 0.000 0.0 1 -WPC const_85 C1 C2 C28 C27 0.000 0.0 1 -WPC const_88 C3 C2 C28 H8 0.000 0.0 1 -WPC const_93 C1 C2 C3 N1 0.000 0.0 1 -WPC const_96 C28 C2 C3 N7 0.000 0.0 1 -WPC const_125 C5 C8 N2 C7 0.000 0.0 1 -WPC const_155 C13 C16 N6 C15 0.000 0.0 1 -WPC const_35 C14 C15 N6 C16 0.000 0.0 1 -WPC const_sp2_sp2_1 C10 C11 N4 C12 0.000 0.0 1 -WPC const_133 C9 C12 N4 C11 0.000 0.0 1 -WPC const_91 C2 C3 N1 C4 0.000 0.0 1 -WPC sp2_sp2_159 N1 C3 N7 C16 180.000 5.0 2 -WPC sp2_sp2_157 N6 C16 N7 C3 180.000 5.0 2 -WPC const_105 C21 C22 C23 C24 0.000 0.0 1 -WPC const_108 H3 C22 C23 H2 0.000 0.0 1 -WPC const_45 C14 C13 C16 N6 0.000 0.0 1 -WPC const_48 C29 C13 C16 N7 0.000 0.0 1 -WPC const_121 C6 C5 C8 N2 0.000 0.0 1 -WPC const_124 C21 C5 C8 N5 0.000 0.0 1 -WPC sp2_sp2_131 C5 C8 N5 C11 180.000 5.0 2 -WPC sp2_sp2_129 C10 C11 N5 C8 180.000 5.0 2 -WPC const_sp2_sp2_3 C9 C10 C11 N4 0.000 0.0 1 -WPC const_sp2_sp2_6 C20 C10 C11 N5 0.000 0.0 1 -WPC const_15 C9 C10 C20 C19 0.000 0.0 1 -WPC const_18 C11 C10 C20 H9 0.000 0.0 1 -WPC const_sp2_sp2_7 C20 C10 C9 C17 0.000 0.0 1 -WPC const_10 C11 C10 C9 C12 0.000 0.0 1 -WPC const_19 C18 C19 C20 C10 0.000 0.0 1 -WPC const_22 H10 C19 C20 H9 0.000 0.0 1 -WPC const_23 C17 C18 C19 C20 0.000 0.0 1 -WPC const_26 H11 C18 C19 H10 0.000 0.0 1 -WPC const_27 C9 C17 C18 C19 0.000 0.0 1 -WPC const_30 H12 C17 C18 H11 0.000 0.0 1 -WPC const_31 C18 C17 C9 C10 0.000 0.0 1 -WPC const_34 H12 C17 C9 C12 0.000 0.0 1 -WPC const_109 C5 C21 C22 C23 0.000 0.0 1 -WPC const_112 H4 C21 C22 H3 0.000 0.0 1 -WPC const_11 N4 C12 C9 C10 0.000 0.0 1 -WPC const_14 N8 C12 C9 C17 0.000 0.0 1 -WPC sp2_sp2_135 C9 C12 N8 C15 180.000 5.0 2 -WPC sp2_sp2_147 N6 C15 N8 C12 180.000 5.0 2 -WPC const_37 C13 C14 C15 N6 0.000 0.0 1 -WPC const_40 C32 C14 C15 N8 0.000 0.0 1 -WPC const_49 C13 C14 C32 C31 0.000 0.0 1 -WPC const_52 C15 C14 C32 H13 0.000 0.0 1 -WPC const_41 C16 C13 C14 C15 0.000 0.0 1 -WPC const_44 C29 C13 C14 C32 0.000 0.0 1 -WPC const_53 C30 C31 C32 C14 0.000 0.0 1 -WPC const_56 H16 C31 C32 H13 0.000 0.0 1 -WPC const_65 C14 C13 C29 C30 0.000 0.0 1 -WPC const_68 C16 C13 C29 H14 0.000 0.0 1 -WPC const_61 C13 C29 C30 C31 0.000 0.0 1 -WPC const_64 H14 C29 C30 H15 0.000 0.0 1 -WPC const_57 C29 C30 C31 C32 0.000 0.0 1 -WPC const_60 H15 C30 C31 H16 0.000 0.0 1 -WPC const_113 C22 C21 C5 C6 0.000 0.0 1 -WPC const_116 H4 C21 C5 C8 0.000 0.0 1 -WPC const_117 C21 C5 C6 C24 0.000 0.0 1 -WPC const_120 C8 C5 C6 C7 0.000 0.0 1 -WPC const_141 C5 C6 C7 N2 0.000 0.0 1 -WPC const_144 C24 C6 C7 N3 0.000 0.0 1 -WPC const_127 C6 C7 N2 C8 0.000 0.0 1 -WPC sp2_sp2_145 C6 C7 N3 C4 180.000 5.0 2 -WPC sp2_sp2_149 N1 C4 N3 C7 180.000 5.0 2 -WPC const_89 C1 C4 N1 C3 0.000 0.0 1 -WPC const_151 C2 C1 C4 N1 0.000 0.0 1 -WPC const_154 C25 C1 C4 N3 0.000 0.0 1 -WPC const_97 C4 C1 C2 C3 0.000 0.0 1 -WPC const_100 C25 C1 C2 C28 0.000 0.0 1 -WPC const_69 C2 C1 C25 C26 0.000 0.0 1 -WPC const_72 C4 C1 C25 H5 0.000 0.0 1 -WPC const_73 C1 C25 C26 C27 0.000 0.0 1 -WPC const_76 H5 C25 C26 H6 0.000 0.0 1 +WPC const_0 C22 C23 C24 C6 0.000 0.0 1 +WPC const_1 C23 C24 C6 C5 0.000 0.0 1 +WPC const_2 C25 C26 C27 C28 0.000 0.0 1 +WPC const_3 C26 C27 C28 C2 0.000 0.0 1 +WPC const_4 C3 C2 C28 C27 180.000 0.0 1 +WPC const_5 C1 C2 C3 N7 180.000 0.0 1 +WPC const_6 N5 C8 N2 C7 180.000 0.0 1 +WPC const_7 N7 C16 N6 C15 180.000 0.0 1 +WPC const_8 N8 C15 N6 C16 180.000 0.0 1 +WPC const_9 N5 C11 N4 C12 180.000 0.0 1 +WPC const_10 N8 C12 N4 C11 180.000 0.0 1 +WPC const_11 N7 C3 N1 C4 180.000 0.0 1 +WPC sp2_sp2_1 N1 C3 N7 C16 180.000 5.0 2 +WPC sp2_sp2_2 N6 C16 N7 C3 180.000 5.0 2 +WPC const_12 C21 C22 C23 C24 0.000 0.0 1 +WPC const_13 C14 C13 C16 N7 180.000 0.0 1 +WPC const_14 C21 C5 C8 N5 0.000 0.0 1 +WPC sp2_sp2_3 C5 C8 N5 C11 180.000 5.0 2 +WPC sp2_sp2_4 C10 C11 N5 C8 180.000 5.0 2 +WPC const_15 C20 C10 C11 N5 0.000 0.0 1 +WPC const_16 C9 C10 C20 C19 0.000 0.0 1 +WPC const_17 C20 C10 C9 C17 0.000 0.0 1 +WPC const_18 C18 C19 C20 C10 0.000 0.0 1 +WPC const_19 C17 C18 C19 C20 0.000 0.0 1 +WPC const_20 C9 C17 C18 C19 0.000 0.0 1 +WPC const_21 C18 C17 C9 C10 0.000 0.0 1 +WPC const_22 C5 C21 C22 C23 0.000 0.0 1 +WPC const_23 N8 C12 C9 C17 0.000 0.0 1 +WPC sp2_sp2_5 C9 C12 N8 C15 180.000 5.0 2 +WPC sp2_sp2_6 N6 C15 N8 C12 180.000 5.0 2 +WPC const_24 C32 C14 C15 N8 0.000 0.0 1 +WPC const_25 C15 C14 C32 C31 180.000 0.0 1 +WPC const_26 C16 C13 C14 C15 0.000 0.0 1 +WPC const_27 C30 C31 C32 C14 0.000 0.0 1 +WPC const_28 C14 C13 C29 C30 0.000 0.0 1 +WPC const_29 C13 C29 C30 C31 0.000 0.0 1 +WPC const_30 C29 C30 C31 C32 0.000 0.0 1 +WPC const_31 C22 C21 C5 C8 180.000 0.0 1 +WPC const_32 C21 C5 C6 C24 0.000 0.0 1 +WPC const_33 C5 C6 C7 N3 180.000 0.0 1 +WPC const_34 N3 C7 N2 C8 180.000 0.0 1 +WPC sp2_sp2_7 C6 C7 N3 C4 180.000 5.0 2 +WPC sp2_sp2_8 N1 C4 N3 C7 180.000 5.0 2 +WPC const_35 N3 C4 N1 C3 180.000 0.0 1 +WPC const_36 C25 C1 C4 N3 0.000 0.0 1 +WPC const_37 C4 C1 C2 C3 0.000 0.0 1 +WPC const_38 C4 C1 C25 C26 180.000 0.0 1 +WPC const_39 C1 C25 C26 C27 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WPC plan-1 C21 0.020 -WPC plan-1 C22 0.020 -WPC plan-1 C23 0.020 -WPC plan-1 C24 0.020 -WPC plan-1 C5 0.020 -WPC plan-1 C6 0.020 -WPC plan-1 C7 0.020 -WPC plan-1 C8 0.020 -WPC plan-1 H1 0.020 -WPC plan-1 H2 0.020 -WPC plan-1 H3 0.020 -WPC plan-1 H4 0.020 -WPC plan-2 C1 0.020 -WPC plan-2 C2 0.020 -WPC plan-2 C25 0.020 -WPC plan-2 C26 0.020 -WPC plan-2 C27 0.020 -WPC plan-2 C28 0.020 -WPC plan-2 C3 0.020 -WPC plan-2 C4 0.020 -WPC plan-2 H5 0.020 -WPC plan-2 H6 0.020 -WPC plan-2 H7 0.020 -WPC plan-2 H8 0.020 -WPC plan-3 C1 0.020 -WPC plan-3 C2 0.020 -WPC plan-3 C25 0.020 -WPC plan-3 C28 0.020 -WPC plan-3 C3 0.020 -WPC plan-3 C4 0.020 -WPC plan-3 N1 0.020 -WPC plan-3 N3 0.020 -WPC plan-3 N7 0.020 -WPC plan-4 C21 0.020 -WPC plan-4 C24 0.020 -WPC plan-4 C5 0.020 -WPC plan-4 C6 0.020 -WPC plan-4 C7 0.020 -WPC plan-4 C8 0.020 -WPC plan-4 N2 0.020 -WPC plan-4 N3 0.020 -WPC plan-4 N5 0.020 -WPC plan-5 C13 0.020 -WPC plan-5 C14 0.020 -WPC plan-5 C15 0.020 -WPC plan-5 C16 0.020 -WPC plan-5 C29 0.020 -WPC plan-5 C32 0.020 -WPC plan-5 N6 0.020 -WPC plan-5 N7 0.020 -WPC plan-5 N8 0.020 -WPC plan-6 C10 0.020 -WPC plan-6 C11 0.020 -WPC plan-6 C12 0.020 -WPC plan-6 C17 0.020 -WPC plan-6 C20 0.020 -WPC plan-6 C9 0.020 -WPC plan-6 N4 0.020 -WPC plan-6 N5 0.020 -WPC plan-6 N8 0.020 -WPC plan-7 C10 0.020 -WPC plan-7 C11 0.020 -WPC plan-7 C12 0.020 -WPC plan-7 C17 0.020 -WPC plan-7 C18 0.020 -WPC plan-7 C19 0.020 -WPC plan-7 C20 0.020 -WPC plan-7 C9 0.020 -WPC plan-7 H10 0.020 -WPC plan-7 H11 0.020 -WPC plan-7 H12 0.020 -WPC plan-7 H9 0.020 -WPC plan-8 C13 0.020 -WPC plan-8 C14 0.020 -WPC plan-8 C15 0.020 -WPC plan-8 C16 0.020 -WPC plan-8 C29 0.020 -WPC plan-8 C30 0.020 -WPC plan-8 C31 0.020 -WPC plan-8 C32 0.020 -WPC plan-8 H13 0.020 -WPC plan-8 H14 0.020 -WPC plan-8 H15 0.020 -WPC plan-8 H16 0.020 +WPC plan-9 FE 0.060 +WPC plan-9 N4 0.060 +WPC plan-9 C11 0.060 +WPC plan-9 C12 0.060 +WPC plan-10 FE 0.060 +WPC plan-10 N2 0.060 +WPC plan-10 C8 0.060 +WPC plan-10 C7 0.060 +WPC plan-11 FE 0.060 +WPC plan-11 N6 0.060 +WPC plan-11 C15 0.060 +WPC plan-11 C16 0.060 +WPC plan-12 FE 0.060 +WPC plan-12 N1 0.060 +WPC plan-12 C4 0.060 +WPC plan-12 C3 0.060 +WPC plan-1 C21 0.020 +WPC plan-1 C22 0.020 +WPC plan-1 C23 0.020 +WPC plan-1 C24 0.020 +WPC plan-1 C5 0.020 +WPC plan-1 C6 0.020 +WPC plan-1 C7 0.020 +WPC plan-1 C8 0.020 +WPC plan-1 H1 0.020 +WPC plan-1 H2 0.020 +WPC plan-1 H3 0.020 +WPC plan-1 H4 0.020 +WPC plan-2 C1 0.020 +WPC plan-2 C2 0.020 +WPC plan-2 C25 0.020 +WPC plan-2 C26 0.020 +WPC plan-2 C27 0.020 +WPC plan-2 C28 0.020 +WPC plan-2 C3 0.020 +WPC plan-2 C4 0.020 +WPC plan-2 H5 0.020 +WPC plan-2 H6 0.020 +WPC plan-2 H7 0.020 +WPC plan-2 H8 0.020 +WPC plan-3 C1 0.020 +WPC plan-3 C2 0.020 +WPC plan-3 C25 0.020 +WPC plan-3 C28 0.020 +WPC plan-3 C3 0.020 +WPC plan-3 C4 0.020 +WPC plan-3 N1 0.020 +WPC plan-3 N3 0.020 +WPC plan-3 N7 0.020 +WPC plan-4 C21 0.020 +WPC plan-4 C24 0.020 +WPC plan-4 C5 0.020 +WPC plan-4 C6 0.020 +WPC plan-4 C7 0.020 +WPC plan-4 C8 0.020 +WPC plan-4 N2 0.020 +WPC plan-4 N3 0.020 +WPC plan-4 N5 0.020 +WPC plan-5 C13 0.020 +WPC plan-5 C14 0.020 +WPC plan-5 C15 0.020 +WPC plan-5 C16 0.020 +WPC plan-5 C29 0.020 +WPC plan-5 C32 0.020 +WPC plan-5 N6 0.020 +WPC plan-5 N7 0.020 +WPC plan-5 N8 0.020 +WPC plan-6 C10 0.020 +WPC plan-6 C11 0.020 +WPC plan-6 C12 0.020 +WPC plan-6 C17 0.020 +WPC plan-6 C20 0.020 +WPC plan-6 C9 0.020 +WPC plan-6 N4 0.020 +WPC plan-6 N5 0.020 +WPC plan-6 N8 0.020 +WPC plan-7 C10 0.020 +WPC plan-7 C11 0.020 +WPC plan-7 C12 0.020 +WPC plan-7 C17 0.020 +WPC plan-7 C18 0.020 +WPC plan-7 C19 0.020 +WPC plan-7 C20 0.020 +WPC plan-7 C9 0.020 +WPC plan-7 H10 0.020 +WPC plan-7 H11 0.020 +WPC plan-7 H12 0.020 +WPC plan-7 H9 0.020 +WPC plan-8 C13 0.020 +WPC plan-8 C14 0.020 +WPC plan-8 C15 0.020 +WPC plan-8 C16 0.020 +WPC plan-8 C29 0.020 +WPC plan-8 C30 0.020 +WPC plan-8 C31 0.020 +WPC plan-8 C32 0.020 +WPC plan-8 H13 0.020 +WPC plan-8 H14 0.020 +WPC plan-8 H15 0.020 +WPC plan-8 H16 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -573,14 +564,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WPC acedrg 290 "dictionary generator" -WPC acedrg_database 12 "data source" -WPC rdkit 2019.09.1 "Chemoinformatics tool" -WPC servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WPC servalcat 0.4.62 'optimization tool' +WPC acedrg 311 'dictionary generator' +WPC 'acedrg_database' 12 'data source' +WPC rdkit 2019.09.1 'Chemoinformatics tool' +WPC servalcat 0.4.93 'optimization tool' +WPC metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WRK.cif b/w/WRK.cif index 3473d191fb..a2720355a6 100644 --- a/w/WRK.cif +++ b/w/WRK.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WRK WRK . NON-POLYMER 91 52 . data_comp_WRK - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,98 +20,98 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WRK FE FE FE FE 2.00 35.247 3.715 9.950 -WRK CHA CHA C C1 0 38.278 2.263 11.471 -WRK CHB CHB C C1 0 37.069 4.619 7.330 -WRK CHC CHC C C1 0 32.890 5.984 9.271 -WRK CHD CHD C C1 0 34.007 3.550 13.400 -WRK C1A C1A C CR5 0 38.392 2.886 10.157 -WRK C2A C2A C CR5 0 39.516 2.954 9.364 -WRK C3A C3A C CR5 0 39.168 3.612 8.216 -WRK C4A C4A C CR5 0 37.826 3.927 8.297 -WRK CMA CMA C CH3 0 40.099 3.905 7.066 -WRK CAA CAA C CH2 0 40.875 2.405 9.722 -WRK CBA CBA C CH2 0 41.185 1.003 9.202 -WRK CGA CGA C C 0 40.224 -0.094 9.653 -WRK O1A O1A O OC -1 40.298 -0.495 10.834 -WRK O2A O2A O O 0 39.414 -0.541 8.813 -WRK C1B C1B C CR5 0 35.843 5.286 7.441 -WRK C2B C2B C CR5 0 35.275 6.197 6.554 -WRK C3B C3B C CR5 0 34.028 6.599 7.089 -WRK C4B C4B C CR5 0 33.930 5.951 8.318 -WRK CMB CMB C CH3 0 35.845 6.653 5.238 -WRK CAB CAB C C1 0 33.127 7.595 6.458 -WRK CBB CBB C C2 0 32.304 8.472 6.985 -WRK C1C C1C C CR5 0 32.811 5.464 10.575 -WRK C2C C2C C CR5 0 31.772 5.718 11.471 -WRK C3C C3C C CR5 0 32.051 5.009 12.668 -WRK C4C C4C C CR5 0 33.293 4.418 12.461 -WRK CMC CMC C CH3 0 30.566 6.571 11.188 -WRK CAC CAC C C1 0 31.322 4.946 13.960 -WRK CBC CBC C C2 0 30.044 4.961 14.261 -WRK C1D C1D C CR5 0 35.013 2.786 12.887 -WRK C2D C2D C CR5 0 35.031 1.339 12.795 -WRK C3D C3D C CR5 0 36.261 0.966 12.241 -WRK C4D C4D C CR5 0 37.018 2.182 11.983 -WRK CMD CMD C CH3 0 33.871 0.444 13.138 -WRK CAD CAD C CH2 0 36.717 -0.417 11.848 -WRK CBD CBD C CH2 0 36.399 -0.789 10.402 -WRK CGD CGD C C 0 35.011 -1.384 10.178 -WRK O1D O1D O OC -1 34.851 -2.601 10.411 -WRK O2D O2D O O 0 34.106 -0.625 9.773 -WRK NA NA N NRD5 -1 37.327 3.513 9.505 -WRK NB NB N NRD5 0 35.044 5.148 8.515 -WRK NC NC N NRD5 -1 33.751 4.659 11.150 -WRK ND ND N NR5 1 36.273 3.312 12.452 -WRK O1 O1 O O 0 37.358 4.337 14.748 -WRK C40 C40 C CH2 0 36.704 4.723 12.487 -WRK C41 C41 C C 0 37.067 5.153 13.899 -WRK C43 C43 C CH2 0 37.074 6.632 14.237 -WRK C44 C44 C CR6 0 35.692 7.234 14.419 -WRK C45 C45 C CR16 0 35.082 7.949 13.396 -WRK C46 C46 C CR16 0 33.820 8.496 13.566 -WRK C47 C47 C CR16 0 33.152 8.335 14.756 -WRK C48 C48 C CR16 0 33.739 7.630 15.778 -WRK C49 C49 C CR16 0 35.001 7.081 15.613 -WRK H1 H1 H H 0 38.961 1.711 11.797 -WRK H2 H2 H H 0 37.484 4.713 6.486 -WRK H3 H3 H H 0 32.137 6.476 8.982 -WRK H4 H4 H H 0 33.613 3.315 14.215 -WRK H5 H5 H H 0 40.988 4.106 7.398 -WRK H6 H6 H H 0 39.780 4.671 6.563 -WRK H7 H7 H H 0 40.143 3.133 6.479 -WRK H8 H8 H H 0 41.570 3.017 9.398 -WRK H9 H9 H H 0 40.970 2.397 10.700 -WRK H10 H10 H H 0 41.190 1.028 8.218 -WRK H11 H11 H H 0 42.094 0.756 9.493 -WRK H13 H13 H H 0 36.814 6.596 5.258 -WRK H14 H14 H H 0 35.592 7.574 5.068 -WRK H15 H15 H H 0 35.506 6.089 4.524 -WRK H16 H16 H H 0 33.210 7.688 5.522 -WRK H17 H17 H H 0 31.815 9.052 6.426 -WRK H18 H18 H H 0 32.191 8.514 7.920 -WRK H19 H19 H H 0 29.908 6.471 11.889 -WRK H20 H20 H H 0 30.168 6.303 10.344 -WRK H21 H21 H H 0 30.834 7.502 11.133 -WRK H22 H22 H H 0 31.859 4.773 14.718 -WRK H23 H23 H H 0 29.774 4.893 15.162 -WRK H24 H24 H H 0 29.397 5.053 13.583 -WRK H25 H25 H H 0 33.376 0.815 13.886 -WRK H26 H26 H H 0 34.194 -0.437 13.383 -WRK H27 H27 H H 0 33.282 0.368 12.370 -WRK H28 H28 H H 0 37.687 -0.490 11.983 -WRK H29 H29 H H 0 36.302 -1.080 12.443 -WRK H30 H30 H H 0 36.487 0.016 9.840 -WRK H31 H31 H H 0 37.069 -1.439 10.090 -WRK H33 H33 H H 0 35.992 5.293 12.149 -WRK H34 H34 H H 0 37.479 4.850 11.911 -WRK H35 H35 H H 0 37.549 7.126 13.536 -WRK H36 H36 H H 0 37.584 6.759 15.065 -WRK H37 H37 H H 0 35.535 8.064 12.576 -WRK H38 H38 H H 0 33.420 8.980 12.862 -WRK H39 H39 H H 0 32.292 8.708 14.871 -WRK H40 H40 H H 0 33.282 7.518 16.597 -WRK H41 H41 H H 0 35.397 6.598 16.321 +WRK FE FE FE FE 2.00 35.193 3.755 10.074 +WRK CHA CHA C C1 0 38.132 2.077 11.313 +WRK CHB CHB C C1 0 37.051 4.795 7.484 +WRK CHC CHC C C1 0 32.704 5.939 9.485 +WRK CHD CHD C C1 0 33.859 3.370 13.427 +WRK C1A C1A C CR5 0 38.353 2.792 10.102 +WRK C2A C2A C CR5 0 39.490 2.891 9.330 +WRK C3A C3A C CR5 0 39.176 3.659 8.235 +WRK C4A C4A C CR5 0 37.853 4.024 8.352 +WRK CMA CMA C CH3 0 40.123 4.057 7.133 +WRK CAA CAA C CH2 0 40.824 2.265 9.649 +WRK CBA CBA C CH2 0 41.105 0.924 8.973 +WRK CGA CGA C C 0 39.934 -0.053 8.890 +WRK O1A O1A O OC -1 39.699 -0.774 9.882 +WRK O2A O2A O O 0 39.270 -0.082 7.831 +WRK C1B C1B C CR5 0 35.770 5.394 7.656 +WRK C2B C2B C CR5 0 35.134 6.264 6.769 +WRK C3B C3B C CR5 0 33.873 6.621 7.336 +WRK C4B C4B C CR5 0 33.794 5.929 8.547 +WRK CMB CMB C CH3 0 35.694 6.774 5.469 +WRK CAB CAB C C1 0 32.796 7.522 6.817 +WRK CBB CBB C C2 0 32.564 8.143 5.680 +WRK C1C C1C C CR5 0 32.565 5.434 10.798 +WRK C2C C2C C CR5 0 31.610 5.742 11.768 +WRK C3C C3C C CR5 0 31.933 4.999 12.950 +WRK C4C C4C C CR5 0 33.101 4.304 12.638 +WRK CMC CMC C CH3 0 30.443 6.676 11.601 +WRK CAC CAC C C1 0 31.268 4.913 14.281 +WRK CBC CBC C C2 0 30.208 5.469 14.826 +WRK C1D C1D C CR5 0 34.998 2.709 12.990 +WRK C2D C2D C CR5 0 34.984 1.269 12.830 +WRK C3D C3D C CR5 0 36.164 0.904 12.241 +WRK C4D C4D C CR5 0 36.941 2.116 12.027 +WRK CMD CMD C CH3 0 33.868 0.366 13.287 +WRK CAD CAD C CH2 0 36.630 -0.496 11.925 +WRK CBD CBD C CH2 0 36.128 -1.086 10.608 +WRK CGD CGD C C 0 35.449 -2.449 10.718 +WRK O1D O1D O OC -1 36.174 -3.466 10.737 +WRK O2D O2D O O 0 34.202 -2.478 10.784 +WRK NA NA N NRD5 -1 37.346 3.457 9.457 +WRK NB NB N NRD5 1 34.952 5.172 8.720 +WRK NC NC N NRD5 -1 33.449 4.573 11.312 +WRK ND ND N NR5 1 36.129 3.219 12.339 +WRK O1 O1 O O 0 37.171 4.338 14.663 +WRK C40 C40 C CH2 0 36.538 4.630 12.370 +WRK C41 C41 C C 0 36.943 5.115 13.760 +WRK C43 C43 C CH2 0 37.077 6.616 13.986 +WRK C44 C44 C CR6 0 35.771 7.389 13.922 +WRK C45 C45 C CR16 0 35.517 8.292 12.897 +WRK C46 C46 C CR16 0 34.320 8.990 12.847 +WRK C47 C47 C CR16 0 33.364 8.795 13.814 +WRK C48 C48 C CR16 0 33.597 7.904 14.834 +WRK C49 C49 C CR16 0 34.792 7.204 14.889 +WRK H1 H1 H H 0 38.830 1.552 11.682 +WRK H2 H2 H H 0 37.422 4.887 6.619 +WRK H3 H3 H H 0 31.904 6.309 9.142 +WRK H4 H4 H H 0 33.599 3.197 14.321 +WRK H5 H5 H H 0 41.003 4.235 7.500 +WRK H6 H6 H H 0 39.800 4.859 6.693 +WRK H7 H7 H H 0 40.185 3.338 6.483 +WRK H8 H8 H H 0 41.542 2.891 9.408 +WRK H9 H9 H H 0 40.895 2.140 10.621 +WRK H10 H10 H H 0 41.425 1.098 8.058 +WRK H11 H11 H H 0 41.839 0.480 9.457 +WRK H13 H13 H H 0 36.663 6.759 5.492 +WRK H14 H14 H H 0 35.404 7.688 5.324 +WRK H15 H15 H H 0 35.380 6.217 4.738 +WRK H16 H16 H H 0 32.117 7.731 7.439 +WRK H17 H17 H H 0 31.809 8.703 5.600 +WRK H18 H18 H H 0 33.130 8.014 4.939 +WRK H19 H19 H H 0 29.665 6.309 12.048 +WRK H20 H20 H H 0 30.237 6.790 10.660 +WRK H21 H21 H H 0 30.660 7.540 11.989 +WRK H22 H22 H H 0 31.684 4.329 14.895 +WRK H23 H23 H H 0 29.964 5.242 15.708 +WRK H24 H24 H H 0 29.696 6.098 14.348 +WRK H25 H25 H H 0 33.477 0.708 14.107 +WRK H26 H26 H H 0 34.207 -0.527 13.458 +WRK H27 H27 H H 0 33.184 0.322 12.600 +WRK H28 H28 H H 0 37.611 -0.518 11.918 +WRK H29 H29 H H 0 36.363 -1.094 12.658 +WRK H30 H30 H H 0 35.492 -0.455 10.198 +WRK H31 H31 H H 0 36.892 -1.171 9.993 +WRK H33 H33 H H 0 35.806 5.184 12.047 +WRK H34 H34 H H 0 37.289 4.767 11.769 +WRK H35 H35 H H 0 37.699 6.980 13.321 +WRK H36 H36 H H 0 37.484 6.763 14.865 +WRK H37 H37 H H 0 36.168 8.433 12.229 +WRK H38 H38 H H 0 34.163 9.602 12.145 +WRK H39 H39 H H 0 32.550 9.271 13.779 +WRK H40 H40 H H 0 32.942 7.768 15.500 +WRK H41 H41 H H 0 34.944 6.594 15.593 loop_ _chem_comp_acedrg.comp_id @@ -220,9 +219,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WRK NB FE SING n 2.06 0.04 2.06 0.04 -WRK NA FE SING n 2.01 0.03 2.01 0.03 -WRK FE NC SING n 2.01 0.03 2.01 0.03 +WRK NB FE SINGLE n 2.06 0.12 2.06 0.12 +WRK NA FE SINGLE n 2.06 0.12 2.06 0.12 +WRK FE NC SINGLE n 2.06 0.12 2.06 0.12 WRK C2B CMB SINGLE n 1.500 0.0100 1.500 0.0100 WRK CAB CBB DOUBLE n 1.306 0.0200 1.306 0.0200 WRK C2B C3B DOUBLE y 1.401 0.0200 1.401 0.0200 @@ -246,44 +245,44 @@ WRK C2A CAA SINGLE n 1.502 0.0100 1.502 0.0100 WRK C1A C2A SINGLE y 1.374 0.0147 1.374 0.0147 WRK CHC C1C SINGLE n 1.393 0.0200 1.393 0.0200 WRK C1A NA SINGLE y 1.350 0.0200 1.350 0.0200 -WRK CHA C1A DOUBLE n 1.435 0.0200 1.435 0.0200 +WRK CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 WRK C1C NC SINGLE y 1.350 0.0200 1.350 0.0200 WRK C1C C2C DOUBLE y 1.379 0.0175 1.379 0.0175 WRK C4C NC SINGLE y 1.388 0.0142 1.388 0.0142 -WRK CHA C4D SINGLE n 1.385 0.0200 1.385 0.0200 +WRK CHA C4D SINGLE n 1.385 0.0149 1.385 0.0149 WRK C2C CMC SINGLE n 1.500 0.0100 1.500 0.0100 WRK C2C C3C SINGLE y 1.401 0.0200 1.401 0.0200 WRK CGD O2D DOUBLE n 1.249 0.0161 1.249 0.0161 WRK CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 WRK CAD CBD SINGLE n 1.526 0.0100 1.526 0.0100 -WRK C4D ND DOUBLE y 1.431 0.0167 1.431 0.0167 -WRK C3D C4D SINGLE y 1.455 0.0115 1.455 0.0115 +WRK C4D ND DOUBLE y 1.391 0.0162 1.391 0.0162 +WRK C3D C4D SINGLE y 1.441 0.0199 1.441 0.0199 WRK CGD O1D SINGLE n 1.249 0.0161 1.249 0.0161 -WRK ND C40 SINGLE n 1.463 0.0106 1.463 0.0106 -WRK C1D ND SINGLE y 1.431 0.0167 1.431 0.0167 +WRK ND C40 SINGLE n 1.456 0.0110 1.456 0.0110 +WRK C1D ND SINGLE y 1.391 0.0162 1.391 0.0162 WRK C3C C4C DOUBLE y 1.388 0.0111 1.388 0.0111 -WRK CHD C4C SINGLE n 1.441 0.0200 1.441 0.0200 -WRK C40 C41 SINGLE n 1.515 0.0100 1.515 0.0100 +WRK CHD C4C SINGLE n 1.407 0.0200 1.407 0.0200 +WRK C40 C41 SINGLE n 1.522 0.0128 1.522 0.0128 WRK C3C CAC SINGLE n 1.456 0.0200 1.456 0.0200 WRK C45 C46 DOUBLE y 1.386 0.0131 1.386 0.0131 WRK C46 C47 SINGLE y 1.376 0.0151 1.376 0.0151 -WRK C3D CAD SINGLE n 1.505 0.0100 1.505 0.0100 -WRK C2D C3D DOUBLE y 1.393 0.0200 1.393 0.0200 -WRK CHD C1D DOUBLE n 1.385 0.0200 1.385 0.0200 -WRK C1D C2D SINGLE y 1.447 0.0142 1.447 0.0142 +WRK C3D CAD SINGLE n 1.502 0.0100 1.502 0.0100 +WRK C2D C3D DOUBLE y 1.361 0.0149 1.361 0.0149 +WRK CHD C1D DOUBLE n 1.385 0.0149 1.385 0.0149 +WRK C1D C2D SINGLE y 1.436 0.0200 1.436 0.0200 WRK C44 C45 SINGLE y 1.387 0.0116 1.387 0.0116 -WRK C2D CMD SINGLE n 1.501 0.0100 1.501 0.0100 +WRK C2D CMD SINGLE n 1.501 0.0106 1.501 0.0106 WRK C47 C48 DOUBLE y 1.375 0.0155 1.375 0.0155 WRK CAC CBC DOUBLE n 1.306 0.0200 1.306 0.0200 -WRK C41 C43 SINGLE n 1.515 0.0100 1.515 0.0100 -WRK O1 C41 DOUBLE n 1.212 0.0100 1.212 0.0100 +WRK C41 C43 SINGLE n 1.520 0.0121 1.520 0.0121 +WRK O1 C41 DOUBLE n 1.212 0.0114 1.212 0.0114 WRK C43 C44 SINGLE n 1.516 0.0100 1.516 0.0100 WRK C44 C49 DOUBLE y 1.387 0.0116 1.387 0.0116 WRK C48 C49 SINGLE y 1.386 0.0131 1.386 0.0131 -WRK CHA H1 SINGLE n 1.085 0.0150 0.943 0.0200 +WRK CHA H1 SINGLE n 1.085 0.0150 0.948 0.0107 WRK CHB H2 SINGLE n 1.085 0.0150 0.948 0.0107 WRK CHC H3 SINGLE n 1.085 0.0150 0.948 0.0107 -WRK CHD H4 SINGLE n 1.085 0.0150 0.943 0.0200 +WRK CHD H4 SINGLE n 1.085 0.0150 0.948 0.0107 WRK CMA H5 SINGLE n 1.092 0.0100 0.971 0.0135 WRK CMA H6 SINGLE n 1.092 0.0100 0.971 0.0135 WRK CMA H7 SINGLE n 1.092 0.0100 0.971 0.0135 @@ -310,8 +309,8 @@ WRK CAD H28 SINGLE n 1.092 0.0100 0.983 0.0149 WRK CAD H29 SINGLE n 1.092 0.0100 0.983 0.0149 WRK CBD H30 SINGLE n 1.092 0.0100 0.985 0.0125 WRK CBD H31 SINGLE n 1.092 0.0100 0.985 0.0125 -WRK C40 H33 SINGLE n 1.092 0.0100 0.979 0.0183 -WRK C40 H34 SINGLE n 1.092 0.0100 0.979 0.0183 +WRK C40 H33 SINGLE n 1.092 0.0100 0.976 0.0141 +WRK C40 H34 SINGLE n 1.092 0.0100 0.976 0.0141 WRK C43 H35 SINGLE n 1.092 0.0100 0.980 0.0107 WRK C43 H36 SINGLE n 1.092 0.0100 0.980 0.0107 WRK C45 H37 SINGLE n 1.085 0.0150 0.944 0.0143 @@ -327,174 +326,180 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WRK C1A CHA C4D 123.322 3.00 -WRK C1A CHA H1 119.038 3.00 -WRK C4D CHA H1 117.641 3.00 -WRK C1B CHB C4A 124.237 3.00 -WRK C1B CHB H2 117.882 3.00 -WRK C4A CHB H2 117.882 3.00 -WRK C4B CHC C1C 124.237 3.00 -WRK C4B CHC H3 117.882 3.00 -WRK C1C CHC H3 117.882 3.00 -WRK C4C CHD C1D 123.322 3.00 -WRK C4C CHD H4 119.038 3.00 -WRK C1D CHD H4 117.641 3.00 -WRK C2A C1A NA 108.743 1.50 -WRK C2A C1A CHA 128.506 3.00 -WRK NA C1A CHA 122.751 3.00 -WRK C3A C2A CAA 125.990 1.50 -WRK C3A C2A C1A 108.632 3.00 -WRK CAA C2A C1A 125.377 3.00 -WRK CMA C3A C4A 126.624 1.50 -WRK CMA C3A C2A 124.744 3.00 -WRK C4A C3A C2A 108.632 3.00 -WRK CHB C4A C3A 128.506 3.00 -WRK CHB C4A NA 122.751 3.00 -WRK C3A C4A NA 108.743 1.50 -WRK C3A CMA H5 109.572 1.50 -WRK C3A CMA H6 109.572 1.50 -WRK C3A CMA H7 109.572 1.50 -WRK H5 CMA H6 109.322 1.87 -WRK H5 CMA H7 109.322 1.87 -WRK H6 CMA H7 109.322 1.87 -WRK CBA CAA C2A 113.932 3.00 -WRK CBA CAA H8 108.631 1.50 -WRK CBA CAA H9 108.631 1.50 -WRK C2A CAA H8 109.001 1.50 -WRK C2A CAA H9 109.001 1.50 -WRK H8 CAA H9 107.419 2.31 -WRK CGA CBA CAA 114.716 3.00 -WRK CGA CBA H10 108.586 1.50 -WRK CGA CBA H11 108.586 1.50 -WRK CAA CBA H10 108.790 1.50 -WRK CAA CBA H11 108.790 1.50 -WRK H10 CBA H11 107.505 1.50 -WRK O2A CGA CBA 117.968 3.00 -WRK O2A CGA O1A 124.063 1.82 -WRK CBA CGA O1A 117.968 3.00 -WRK C2B C1B CHB 128.232 3.00 -WRK C2B C1B NB 109.291 1.50 -WRK CHB C1B NB 122.477 3.00 -WRK CMB C2B C3B 125.036 3.00 -WRK CMB C2B C1B 126.778 1.50 -WRK C3B C2B C1B 108.186 3.00 -WRK C2B C3B CAB 125.770 3.00 -WRK C2B C3B C4B 107.432 3.00 -WRK CAB C3B C4B 126.798 3.00 -WRK C3B C4B NB 109.294 2.29 -WRK C3B C4B CHC 128.949 3.00 -WRK NB C4B CHC 121.757 3.00 -WRK C2B CMB H13 109.572 1.50 -WRK C2B CMB H14 109.572 1.50 -WRK C2B CMB H15 109.572 1.50 -WRK H13 CMB H14 109.322 1.87 -WRK H13 CMB H15 109.322 1.87 -WRK H14 CMB H15 109.322 1.87 -WRK CBB CAB C3B 127.109 3.00 -WRK CBB CAB H16 116.872 2.59 -WRK C3B CAB H16 116.019 1.61 -WRK CAB CBB H17 119.970 1.50 -WRK CAB CBB H18 119.970 1.50 -WRK H17 CBB H18 120.061 1.50 -WRK CHC C1C NC 122.477 3.00 -WRK CHC C1C C2C 128.232 3.00 -WRK NC C1C C2C 109.291 1.50 -WRK C1C C2C CMC 126.778 1.50 -WRK C1C C2C C3C 108.186 3.00 -WRK CMC C2C C3C 125.036 3.00 -WRK C2C C3C C4C 107.432 3.00 -WRK C2C C3C CAC 125.770 3.00 -WRK C4C C3C CAC 126.798 3.00 -WRK NC C4C C3C 109.294 2.29 -WRK NC C4C CHD 121.757 3.00 -WRK C3C C4C CHD 128.949 3.00 -WRK C2C CMC H19 109.572 1.50 -WRK C2C CMC H20 109.572 1.50 -WRK C2C CMC H21 109.572 1.50 -WRK H19 CMC H20 109.322 1.87 -WRK H19 CMC H21 109.322 1.87 -WRK H20 CMC H21 109.322 1.87 -WRK C3C CAC CBC 127.109 3.00 -WRK C3C CAC H22 116.019 1.61 -WRK CBC CAC H22 116.872 2.59 -WRK CAC CBC H23 119.970 1.50 -WRK CAC CBC H24 119.970 1.50 -WRK H23 CBC H24 120.061 1.50 -WRK ND C1D CHD 123.687 2.73 -WRK ND C1D C2D 108.397 1.50 -WRK CHD C1D C2D 127.915 3.00 -WRK C3D C2D C1D 107.557 1.50 -WRK C3D C2D CMD 126.156 3.00 -WRK C1D C2D CMD 126.287 2.48 -WRK C4D C3D CAD 125.393 3.00 -WRK C4D C3D C2D 107.557 1.50 -WRK CAD C3D C2D 127.050 1.50 -WRK CHA C4D ND 123.687 2.73 -WRK CHA C4D C3D 127.915 3.00 -WRK ND C4D C3D 108.397 1.50 -WRK C2D CMD H25 109.572 1.50 -WRK C2D CMD H26 109.572 1.50 -WRK C2D CMD H27 109.572 1.50 -WRK H25 CMD H26 109.322 1.87 -WRK H25 CMD H27 109.322 1.87 -WRK H26 CMD H27 109.322 1.87 -WRK CBD CAD C3D 113.932 3.00 -WRK CBD CAD H28 108.631 1.50 -WRK CBD CAD H29 108.631 1.50 -WRK C3D CAD H28 109.001 1.50 -WRK C3D CAD H29 109.001 1.50 -WRK H28 CAD H29 107.419 2.31 -WRK CGD CBD CAD 114.716 3.00 -WRK CGD CBD H30 108.586 1.50 -WRK CGD CBD H31 108.586 1.50 -WRK CAD CBD H30 108.790 1.50 -WRK CAD CBD H31 108.790 1.50 -WRK H30 CBD H31 107.505 1.50 -WRK O2D CGD CBD 117.968 3.00 -WRK O2D CGD O1D 124.063 1.82 -WRK CBD CGD O1D 117.968 3.00 -WRK C4A NA C1A 105.249 3.00 -WRK C1B NB C4B 105.796 3.00 -WRK C1C NC C4C 105.796 3.00 -WRK C4D ND C40 122.807 3.00 -WRK C4D ND C1D 108.090 2.00 -WRK C40 ND C1D 122.807 3.00 -WRK ND C40 C41 109.398 2.22 -WRK ND C40 H33 108.733 1.50 -WRK ND C40 H34 108.733 1.50 -WRK C41 C40 H33 109.080 1.50 -WRK C41 C40 H34 109.080 1.50 -WRK H33 C40 H34 107.824 1.50 -WRK C40 C41 C43 118.033 3.00 -WRK C40 C41 O1 121.224 1.50 -WRK C43 C41 O1 120.744 1.54 -WRK C41 C43 C44 113.411 3.00 -WRK C41 C43 H35 108.925 3.00 -WRK C41 C43 H36 108.925 3.00 -WRK C44 C43 H35 108.718 1.50 -WRK C44 C43 H36 108.718 1.50 -WRK H35 C43 H36 107.632 3.00 -WRK C45 C44 C43 120.965 1.50 -WRK C45 C44 C49 118.071 1.50 -WRK C43 C44 C49 120.965 1.50 -WRK C46 C45 C44 120.673 1.50 -WRK C46 C45 H37 119.763 1.50 -WRK C44 C45 H37 119.564 1.50 -WRK C45 C46 C47 120.297 1.50 -WRK C45 C46 H38 119.796 1.50 -WRK C47 C46 H38 119.907 1.50 -WRK C46 C47 C48 119.995 1.50 -WRK C46 C47 H39 120.000 1.50 -WRK C48 C47 H39 120.000 1.50 -WRK C47 C48 C49 120.297 1.50 -WRK C47 C48 H40 119.907 1.50 -WRK C49 C48 H40 119.796 1.50 -WRK C44 C49 C48 120.673 1.50 -WRK C44 C49 H41 119.564 1.50 -WRK C48 C49 H41 119.763 1.50 -WRK NA FE NB 90.0 5.0 -WRK NA FE NC 120.001 5.0 -WRK NB FE NC 90.0 5.0 +WRK FE NB C1B 127.1020 5.0 +WRK FE NB C4B 127.1020 5.0 +WRK FE NA C4A 127.3755 5.0 +WRK FE NA C1A 127.3755 5.0 +WRK FE NC C1C 127.1020 5.0 +WRK FE NC C4C 127.1020 5.0 +WRK C1A CHA C4D 123.322 3.00 +WRK C1A CHA H1 119.038 3.00 +WRK C4D CHA H1 117.641 3.00 +WRK C1B CHB C4A 124.237 3.00 +WRK C1B CHB H2 117.882 3.00 +WRK C4A CHB H2 117.882 3.00 +WRK C4B CHC C1C 124.237 3.00 +WRK C4B CHC H3 117.882 3.00 +WRK C1C CHC H3 117.882 3.00 +WRK C4C CHD C1D 123.322 3.00 +WRK C4C CHD H4 119.038 3.00 +WRK C1D CHD H4 117.641 3.00 +WRK C2A C1A NA 108.743 1.50 +WRK C2A C1A CHA 128.506 3.00 +WRK NA C1A CHA 122.751 3.00 +WRK C3A C2A CAA 125.990 1.50 +WRK C3A C2A C1A 108.632 3.00 +WRK CAA C2A C1A 125.377 3.00 +WRK CMA C3A C4A 126.624 1.50 +WRK CMA C3A C2A 124.744 3.00 +WRK C4A C3A C2A 108.632 3.00 +WRK CHB C4A C3A 128.506 3.00 +WRK CHB C4A NA 122.751 3.00 +WRK C3A C4A NA 108.743 1.50 +WRK C3A CMA H5 109.572 1.50 +WRK C3A CMA H6 109.572 1.50 +WRK C3A CMA H7 109.572 1.50 +WRK H5 CMA H6 109.322 1.87 +WRK H5 CMA H7 109.322 1.87 +WRK H6 CMA H7 109.322 1.87 +WRK CBA CAA C2A 113.932 3.00 +WRK CBA CAA H8 108.631 1.50 +WRK CBA CAA H9 108.631 1.50 +WRK C2A CAA H8 109.001 1.50 +WRK C2A CAA H9 109.001 1.50 +WRK H8 CAA H9 107.419 2.31 +WRK CGA CBA CAA 114.716 3.00 +WRK CGA CBA H10 108.586 1.50 +WRK CGA CBA H11 108.586 1.50 +WRK CAA CBA H10 108.790 1.50 +WRK CAA CBA H11 108.790 1.50 +WRK H10 CBA H11 107.505 1.50 +WRK O2A CGA CBA 117.968 3.00 +WRK O2A CGA O1A 124.063 1.82 +WRK CBA CGA O1A 117.968 3.00 +WRK C2B C1B CHB 128.232 3.00 +WRK C2B C1B NB 109.291 1.50 +WRK CHB C1B NB 122.477 3.00 +WRK CMB C2B C3B 125.036 3.00 +WRK CMB C2B C1B 126.778 1.50 +WRK C3B C2B C1B 108.186 3.00 +WRK C2B C3B CAB 125.770 3.00 +WRK C2B C3B C4B 107.432 3.00 +WRK CAB C3B C4B 126.798 3.00 +WRK C3B C4B NB 109.294 2.29 +WRK C3B C4B CHC 128.949 3.00 +WRK NB C4B CHC 121.757 3.00 +WRK C2B CMB H13 109.572 1.50 +WRK C2B CMB H14 109.572 1.50 +WRK C2B CMB H15 109.572 1.50 +WRK H13 CMB H14 109.322 1.87 +WRK H13 CMB H15 109.322 1.87 +WRK H14 CMB H15 109.322 1.87 +WRK CBB CAB C3B 127.109 3.00 +WRK CBB CAB H16 116.872 2.59 +WRK C3B CAB H16 116.019 1.61 +WRK CAB CBB H17 119.970 1.50 +WRK CAB CBB H18 119.970 1.50 +WRK H17 CBB H18 120.061 1.50 +WRK CHC C1C NC 122.477 3.00 +WRK CHC C1C C2C 128.232 3.00 +WRK NC C1C C2C 109.291 1.50 +WRK C1C C2C CMC 126.778 1.50 +WRK C1C C2C C3C 108.186 3.00 +WRK CMC C2C C3C 125.036 3.00 +WRK C2C C3C C4C 107.432 3.00 +WRK C2C C3C CAC 125.770 3.00 +WRK C4C C3C CAC 126.798 3.00 +WRK NC C4C C3C 109.294 2.29 +WRK NC C4C CHD 121.757 3.00 +WRK C3C C4C CHD 128.949 3.00 +WRK C2C CMC H19 109.572 1.50 +WRK C2C CMC H20 109.572 1.50 +WRK C2C CMC H21 109.572 1.50 +WRK H19 CMC H20 109.322 1.87 +WRK H19 CMC H21 109.322 1.87 +WRK H20 CMC H21 109.322 1.87 +WRK C3C CAC CBC 127.109 3.00 +WRK C3C CAC H22 116.019 1.61 +WRK CBC CAC H22 116.872 2.59 +WRK CAC CBC H23 119.970 1.50 +WRK CAC CBC H24 119.970 1.50 +WRK H23 CBC H24 120.061 1.50 +WRK ND C1D CHD 124.228 3.00 +WRK ND C1D C2D 108.426 1.50 +WRK CHD C1D C2D 127.346 3.00 +WRK C3D C2D C1D 107.554 1.50 +WRK C3D C2D CMD 126.157 3.00 +WRK C1D C2D CMD 126.289 2.48 +WRK C4D C3D CAD 125.394 3.00 +WRK C4D C3D C2D 107.554 1.50 +WRK CAD C3D C2D 127.052 1.50 +WRK CHA C4D ND 124.228 3.00 +WRK CHA C4D C3D 127.346 3.00 +WRK ND C4D C3D 108.426 1.50 +WRK C2D CMD H25 109.572 1.50 +WRK C2D CMD H26 109.572 1.50 +WRK C2D CMD H27 109.572 1.50 +WRK H25 CMD H26 109.322 1.87 +WRK H25 CMD H27 109.322 1.87 +WRK H26 CMD H27 109.322 1.87 +WRK CBD CAD C3D 113.932 3.00 +WRK CBD CAD H28 108.631 1.50 +WRK CBD CAD H29 108.631 1.50 +WRK C3D CAD H28 109.001 1.50 +WRK C3D CAD H29 109.001 1.50 +WRK H28 CAD H29 107.419 2.31 +WRK CGD CBD CAD 114.716 3.00 +WRK CGD CBD H30 108.586 1.50 +WRK CGD CBD H31 108.586 1.50 +WRK CAD CBD H30 108.790 1.50 +WRK CAD CBD H31 108.790 1.50 +WRK H30 CBD H31 107.505 1.50 +WRK O2D CGD CBD 117.968 3.00 +WRK O2D CGD O1D 124.063 1.82 +WRK CBD CGD O1D 117.968 3.00 +WRK C4A NA C1A 105.249 3.00 +WRK C1B NB C4B 105.796 3.00 +WRK C1C NC C4C 105.796 3.00 +WRK C4D ND C40 125.980 3.00 +WRK C4D ND C1D 108.041 1.50 +WRK C40 ND C1D 125.980 3.00 +WRK ND C40 C41 112.414 1.50 +WRK ND C40 H33 109.117 1.50 +WRK ND C40 H34 109.117 1.50 +WRK C41 C40 H33 109.080 1.50 +WRK C41 C40 H34 109.080 1.50 +WRK H33 C40 H34 107.824 1.50 +WRK C40 C41 C43 118.033 3.00 +WRK C40 C41 O1 121.224 1.50 +WRK C43 C41 O1 120.744 1.54 +WRK C41 C43 C44 113.411 3.00 +WRK C41 C43 H35 108.925 3.00 +WRK C41 C43 H36 108.925 3.00 +WRK C44 C43 H35 108.718 1.50 +WRK C44 C43 H36 108.718 1.50 +WRK H35 C43 H36 107.632 3.00 +WRK C45 C44 C43 120.965 1.50 +WRK C45 C44 C49 118.071 1.50 +WRK C43 C44 C49 120.965 1.50 +WRK C46 C45 C44 120.673 1.50 +WRK C46 C45 H37 119.763 1.50 +WRK C44 C45 H37 119.564 1.50 +WRK C45 C46 C47 120.297 1.50 +WRK C45 C46 H38 119.796 1.50 +WRK C47 C46 H38 119.907 1.50 +WRK C46 C47 C48 119.995 1.50 +WRK C46 C47 H39 120.000 1.50 +WRK C48 C47 H39 120.000 1.50 +WRK C47 C48 C49 120.297 1.50 +WRK C47 C48 H40 119.907 1.50 +WRK C49 C48 H40 119.796 1.50 +WRK C44 C49 C48 120.673 1.50 +WRK C44 C49 H41 119.564 1.50 +WRK C48 C49 H41 119.763 1.50 +WRK NB FE NA 90.0 5.0 +WRK NB FE NC 90.0 5.0 +WRK NA FE NC 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -506,94 +511,76 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WRK sp2_sp2_107 ND C4D CHA C1A 180.000 5.0 2 -WRK sp2_sp2_110 C3D C4D CHA H1 180.000 5.0 2 -WRK sp2_sp2_99 C2A C1A CHA C4D 180.000 5.0 2 -WRK sp2_sp2_102 NA C1A CHA H1 180.000 5.0 2 -WRK sp2_sp3_14 O2A CGA CBA CAA 120.000 20.0 6 -WRK const_15 NB C1B C2B C3B 0.000 0.0 1 -WRK const_18 CHB C1B C2B CMB 0.000 0.0 1 -WRK const_87 C2B C1B NB C4B 0.000 0.0 1 -WRK const_19 C1B C2B C3B C4B 0.000 0.0 1 -WRK const_22 CMB C2B C3B CAB 0.000 0.0 1 -WRK sp2_sp3_1 C3B C2B CMB H13 150.000 20.0 6 -WRK const_23 C2B C3B C4B NB 0.000 0.0 1 -WRK const_26 CAB C3B C4B CHC 0.000 0.0 1 -WRK sp2_sp2_75 C2B C3B CAB CBB 180.000 5.0 2 -WRK sp2_sp2_78 C4B C3B CAB H16 180.000 5.0 2 -WRK const_27 C3B C4B NB C1B 0.000 0.0 1 -WRK sp2_sp2_71 C3B CAB CBB H17 180.000 5.0 2 -WRK sp2_sp2_74 H16 CAB CBB H18 180.000 5.0 2 -WRK sp2_sp2_79 C2B C1B CHB C4A 180.000 5.0 2 -WRK sp2_sp2_82 NB C1B CHB H2 180.000 5.0 2 -WRK sp2_sp2_83 C3A C4A CHB C1B 180.000 5.0 2 -WRK sp2_sp2_86 NA C4A CHB H2 180.000 5.0 2 -WRK const_103 NC C1C C2C C3C 0.000 0.0 1 -WRK const_106 CHC C1C C2C CMC 0.000 0.0 1 -WRK const_29 C2C C1C NC C4C 0.000 0.0 1 -WRK const_37 C1C C2C C3C C4C 0.000 0.0 1 -WRK const_40 CMC C2C C3C CAC 0.000 0.0 1 -WRK sp2_sp3_25 C1C C2C CMC H19 150.000 20.0 6 -WRK const_33 C2C C3C C4C NC 0.000 0.0 1 -WRK const_36 CAC C3C C4C CHD 0.000 0.0 1 -WRK sp2_sp2_115 C2C C3C CAC CBC 180.000 5.0 2 -WRK sp2_sp2_118 C4C C3C CAC H22 180.000 5.0 2 -WRK const_31 C3C C4C NC C1C 0.000 0.0 1 -WRK sp2_sp2_127 C3C CAC CBC H23 180.000 5.0 2 -WRK sp2_sp2_130 H22 CAC CBC H24 180.000 5.0 2 -WRK const_123 ND C1D C2D C3D 0.000 0.0 1 -WRK const_126 CHD C1D C2D CMD 0.000 0.0 1 -WRK sp2_sp2_3 CHD C1D ND C40 0.000 20.0 2 -WRK const_47 C1D C2D C3D C4D 0.000 0.0 1 -WRK const_50 CMD C2D C3D CAD 0.000 0.0 1 -WRK sp2_sp3_55 C3D C2D CMD H25 150.000 20.0 6 -WRK sp2_sp2_89 C3B C4B CHC C1C 180.000 5.0 2 -WRK sp2_sp2_92 NB C4B CHC H3 180.000 5.0 2 -WRK sp2_sp2_93 C2C C1C CHC C4B 180.000 5.0 2 -WRK sp2_sp2_96 NC C1C CHC H3 180.000 5.0 2 -WRK const_43 C2D C3D C4D ND 0.000 0.0 1 -WRK const_46 CAD C3D C4D CHA 0.000 0.0 1 -WRK sp2_sp3_50 C4D C3D CAD CBD -90.000 20.0 6 -WRK sp2_sp2_6 CHA C4D ND C40 0.000 20.0 2 -WRK sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -WRK sp2_sp3_32 O2D CGD CBD CAD 120.000 20.0 6 -WRK sp2_sp2_111 C3C C4C CHD C1D 180.000 5.0 2 -WRK sp2_sp2_114 NC C4C CHD H4 180.000 5.0 2 -WRK sp2_sp2_119 ND C1D CHD C4C 180.000 5.0 2 -WRK sp2_sp2_122 C2D C1D CHD H4 180.000 5.0 2 -WRK sp2_sp3_38 C4D ND C40 C41 -90.000 10.0 6 -WRK sp2_sp3_44 C43 C41 C40 ND 120.000 20.0 6 -WRK sp2_sp3_62 C40 C41 C43 C44 120.000 20.0 6 -WRK sp2_sp3_68 C45 C44 C43 C41 -90.000 20.0 6 -WRK const_51 C49 C44 C45 C46 0.000 0.0 1 -WRK const_54 C43 C44 C45 H37 0.000 0.0 1 -WRK const_131 C45 C44 C49 C48 0.000 0.0 1 -WRK const_134 C43 C44 C49 H41 0.000 0.0 1 -WRK const_55 C44 C45 C46 C47 0.000 0.0 1 -WRK const_58 H37 C45 C46 H38 0.000 0.0 1 -WRK const_59 C45 C46 C47 C48 0.000 0.0 1 -WRK const_62 H38 C46 C47 H39 0.000 0.0 1 -WRK const_63 C46 C47 C48 C49 0.000 0.0 1 -WRK const_66 H39 C47 C48 H40 0.000 0.0 1 -WRK const_97 C2A C1A NA C4A 0.000 0.0 1 -WRK const_sp2_sp2_1 NA C1A C2A C3A 0.000 0.0 1 -WRK const_sp2_sp2_4 CHA C1A C2A CAA 0.000 0.0 1 -WRK const_67 C47 C48 C49 C44 0.000 0.0 1 -WRK const_70 H40 C48 C49 H41 0.000 0.0 1 -WRK const_sp2_sp2_5 C1A C2A C3A C4A 0.000 0.0 1 -WRK const_sp2_sp2_8 CAA C2A C3A CMA 0.000 0.0 1 -WRK sp2_sp3_20 C3A C2A CAA CBA -90.000 20.0 6 -WRK const_sp2_sp2_9 C2A C3A C4A NA 0.000 0.0 1 -WRK const_12 CMA C3A C4A CHB 0.000 0.0 1 -WRK sp2_sp3_7 C4A C3A CMA H5 150.000 20.0 6 -WRK const_13 C3A C4A NA C1A 0.000 0.0 1 -WRK sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +WRK sp2_sp2_1 ND C4D CHA C1A 180.000 5.0 2 +WRK sp2_sp2_2 C2A C1A CHA C4D 180.000 5.0 2 +WRK sp2_sp3_1 O2A CGA CBA CAA 120.000 20.0 6 +WRK const_0 CHB C1B C2B CMB 0.000 0.0 1 +WRK const_1 CHB C1B NB C4B 180.000 0.0 1 +WRK const_2 CMB C2B C3B CAB 0.000 0.0 1 +WRK sp2_sp3_2 C3B C2B CMB H13 150.000 20.0 6 +WRK const_3 CAB C3B C4B CHC 0.000 0.0 1 +WRK sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +WRK const_4 CHC C4B NB C1B 180.000 0.0 1 +WRK sp2_sp2_4 C3B CAB CBB H17 180.000 5.0 2 +WRK sp2_sp2_5 C2B C1B CHB C4A 180.000 5.0 2 +WRK sp2_sp2_6 C3A C4A CHB C1B 180.000 5.0 2 +WRK const_5 CHC C1C C2C CMC 0.000 0.0 1 +WRK const_6 CHC C1C NC C4C 180.000 0.0 1 +WRK const_7 CMC C2C C3C CAC 0.000 0.0 1 +WRK sp2_sp3_3 C1C C2C CMC H19 150.000 20.0 6 +WRK const_8 CAC C3C C4C CHD 0.000 0.0 1 +WRK sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +WRK const_9 CHD C4C NC C1C 180.000 0.0 1 +WRK sp2_sp2_8 C3C CAC CBC H23 180.000 5.0 2 +WRK const_10 CHD C1D C2D CMD 0.000 0.0 1 +WRK const_11 CHD C1D ND C40 0.000 0.0 1 +WRK const_12 CMD C2D C3D CAD 0.000 0.0 1 +WRK sp2_sp3_4 C3D C2D CMD H25 150.000 20.0 6 +WRK sp2_sp2_9 C3B C4B CHC C1C 180.000 5.0 2 +WRK sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +WRK const_13 CAD C3D C4D CHA 0.000 0.0 1 +WRK sp2_sp3_5 C4D C3D CAD CBD -90.000 20.0 6 +WRK const_14 CHA C4D ND C40 0.000 0.0 1 +WRK sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +WRK sp2_sp3_6 O2D CGD CBD CAD 120.000 20.0 6 +WRK sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +WRK sp2_sp2_12 ND C1D CHD C4C 180.000 5.0 2 +WRK sp2_sp3_7 C4D ND C40 C41 -90.000 20.0 6 +WRK sp2_sp3_8 C43 C41 C40 ND 120.000 20.0 6 +WRK sp2_sp3_9 C40 C41 C43 C44 120.000 20.0 6 +WRK sp2_sp3_10 C45 C44 C43 C41 -90.000 20.0 6 +WRK const_15 C43 C44 C45 C46 180.000 0.0 1 +WRK const_16 C43 C44 C49 C48 180.000 0.0 1 +WRK const_17 C44 C45 C46 C47 0.000 0.0 1 +WRK const_18 C45 C46 C47 C48 0.000 0.0 1 +WRK const_19 C46 C47 C48 C49 0.000 0.0 1 +WRK const_20 CHA C1A NA C4A 180.000 0.0 1 +WRK const_21 CHA C1A C2A CAA 0.000 0.0 1 +WRK const_22 C47 C48 C49 C44 0.000 0.0 1 +WRK const_23 CAA C2A C3A CMA 0.000 0.0 1 +WRK sp2_sp3_11 C3A C2A CAA CBA -90.000 20.0 6 +WRK const_24 CMA C3A C4A CHB 0.000 0.0 1 +WRK sp2_sp3_12 C4A C3A CMA H5 150.000 20.0 6 +WRK const_25 CHB C4A NA C1A 180.000 0.0 1 +WRK sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +WRK plan-17 FE 0.060 +WRK plan-17 NB 0.060 +WRK plan-17 C1B 0.060 +WRK plan-17 C4B 0.060 +WRK plan-18 FE 0.060 +WRK plan-18 NA 0.060 +WRK plan-18 C4A 0.060 +WRK plan-18 C1A 0.060 +WRK plan-19 FE 0.060 +WRK plan-19 NC 0.060 +WRK plan-19 C1C 0.060 +WRK plan-19 C4C 0.060 WRK plan-1 C1B 0.020 WRK plan-1 C2B 0.020 WRK plan-1 C3B 0.020 @@ -725,14 +712,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WRK acedrg 290 "dictionary generator" -WRK acedrg_database 12 "data source" -WRK rdkit 2019.09.1 "Chemoinformatics tool" -WRK servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WRK servalcat 0.4.62 'optimization tool' +WRK acedrg 311 'dictionary generator' +WRK 'acedrg_database' 12 'data source' +WRK rdkit 2019.09.1 'Chemoinformatics tool' +WRK servalcat 0.4.93 'optimization tool' +WRK metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WRT.cif b/w/WRT.cif new file mode 100644 index 0000000000..026ef047a4 --- /dev/null +++ b/w/WRT.cif @@ -0,0 +1,498 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +WRT WRT TbXo4-OH NON-POLYMER 62 33 . + +data_comp_WRT +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +WRT TB TB TB TB 2.00 0.939 -24.291 16.721 +WRT C1 C1 C CH2 0 -3.367 -26.579 14.451 +WRT O1 O1 O OH1 0 -2.606 -27.647 13.912 +WRT C2 C2 C CH2 0 -2.737 -25.232 14.147 +WRT C21 C21 C CR16 0 4.991 -22.318 18.366 +WRT C3 C3 C CH2 0 -1.429 -24.891 14.904 +WRT C10 C10 C CR6 0 -0.446 -25.852 19.417 +WRT C11 C11 C CR6 0 2.935 -21.117 17.022 +WRT C01 C01 C CH2 0 0.239 -22.280 18.804 +WRT C03 C03 C CH2 0 -0.050 -21.033 17.940 +WRT C04 C04 C CH2 0 -2.125 -23.474 18.515 +WRT C05 C05 C CH2 0 -2.329 -24.171 17.157 +WRT C07 C07 C CH2 0 -1.556 -22.406 15.468 +WRT C08 C08 C CH2 0 -0.183 -21.740 15.366 +WRT C13 C13 C CR16 0 -1.249 -26.777 20.066 +WRT C14 C14 C CR16 0 -1.389 -28.041 19.527 +WRT C15 C15 C CR16 0 -0.734 -28.351 18.352 +WRT C16 C16 C CR6 0 0.061 -27.378 17.760 +WRT C18 C18 C C 0 0.807 -27.645 16.466 +WRT C19 C19 C CR16 0 3.757 -20.350 17.835 +WRT C20 C20 C CR16 0 4.796 -20.959 18.511 +WRT C22 C22 C CR6 0 4.140 -23.021 17.523 +WRT C24 C24 C C 0 4.278 -24.517 17.318 +WRT C29 C29 C CH2 0 1.788 -20.498 16.258 +WRT C30 C30 C CH2 0 -0.255 -24.454 19.955 +WRT N02 N02 N N30 1 -0.779 -23.321 19.147 +WRT N06 N06 N N30 1 -1.484 -23.811 15.980 +WRT N09 N09 N N30 1 0.414 -21.000 16.519 +WRT N17 N17 N NRD6 1 0.184 -26.142 18.268 +WRT N23 N23 N NRD6 1 3.110 -22.441 16.890 +WRT O25 O25 O O 0 5.138 -25.155 17.973 +WRT O26 O26 O OC -1 3.515 -25.025 16.464 +WRT O27 O27 O OC -1 1.568 -26.737 16.059 +WRT O28 O28 O O 0 0.628 -28.735 15.869 +WRT H12 H12 H H 0 -3.443 -26.695 15.421 +WRT H11 H11 H H 0 -4.271 -26.607 14.074 +WRT H13 H13 H H 0 -2.988 -28.378 14.100 +WRT H21 H21 H H 0 -3.402 -24.534 14.332 +WRT H2 H2 H H 0 -2.542 -25.197 13.185 +WRT H211 H211 H H 0 5.689 -22.747 18.811 +WRT H3 H3 H H 0 -0.789 -24.612 14.214 +WRT H32 H32 H H 0 -1.070 -25.711 15.307 +WRT H011 H011 H H 0 0.577 -21.935 19.658 +WRT H012 H012 H H 0 0.989 -22.735 18.393 +WRT H031 H031 H H 0 0.353 -20.267 18.402 +WRT H032 H032 H H 0 -1.014 -20.872 17.945 +WRT H041 H041 H H 0 -2.693 -23.950 19.158 +WRT H042 H042 H H 0 -2.514 -22.580 18.433 +WRT H052 H052 H H 0 -3.265 -24.027 16.902 +WRT H051 H051 H H 0 -2.234 -25.135 17.314 +WRT H071 H071 H H 0 -1.964 -22.400 14.576 +WRT H072 H072 H H 0 -2.131 -21.863 16.047 +WRT H082 H082 H H 0 -0.235 -21.109 14.616 +WRT H081 H081 H H 0 0.453 -22.434 15.095 +WRT H131 H131 H H 0 -1.685 -26.549 20.856 +WRT H141 H141 H H 0 -1.930 -28.687 19.957 +WRT H151 H151 H H 0 -0.813 -29.200 17.975 +WRT H191 H191 H H 0 3.609 -19.435 17.922 +WRT H201 H201 H H 0 5.367 -20.451 19.069 +WRT H291 H291 H H 0 1.993 -20.564 15.289 +WRT H292 H292 H H 0 1.778 -19.521 16.436 +WRT H301 H301 H H 0 0.714 -24.323 20.134 +WRT H302 H302 H H 0 -0.680 -24.397 20.850 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +WRT C1 C(CCHH)(OH)(H)2 +WRT O1 O(CCHH)(H) +WRT C2 C(CHHN)(CHHO)(H)2 +WRT C21 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +WRT C3 C(CCHH)(NCC)(H)2 +WRT C10 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +WRT C11 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CHHN){1|H<1>,2|C<3>} +WRT C01 C(CHHN)(NCC)(H)2 +WRT C03 C(CHHN)(NCC)(H)2 +WRT C04 C(CHHN)(NCC)(H)2 +WRT C05 C(CHHN)(NCC)(H)2 +WRT C07 C(CHHN)(NCC)(H)2 +WRT C08 C(CHHN)(NCC)(H)2 +WRT C13 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +WRT C14 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +WRT C15 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +WRT C16 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +WRT C18 C(C[6a]C[6a]N[6a])(O)2 +WRT C19 C[6a](C[6a]C[6a]H)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>} +WRT C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|C<4>,1|N<2>} +WRT C22 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(COO){1|C<3>,1|C<4>,1|H<1>} +WRT C24 C(C[6a]C[6a]N[6a])(O)2 +WRT C29 C(C[6a]C[6a]N[6a])(NCC)(H)2 +WRT C30 C(C[6a]C[6a]N[6a])(NCC)(H)2 +WRT N02 N(CC[6a]HH)(CCHH)2 +WRT N06 N(CCHH)3 +WRT N09 N(CC[6a]HH)(CCHH)2 +WRT N17 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +WRT N23 N[6a](C[6a]C[6a]C)2{1|C<3>,2|H<1>} +WRT O25 O(CC[6a]O) +WRT O26 O(CC[6a]O) +WRT O27 O(CC[6a]O) +WRT O28 O(CC[6a]O) +WRT H12 H(CCHO) +WRT H11 H(CCHO) +WRT H13 H(OC) +WRT H21 H(CCCH) +WRT H2 H(CCCH) +WRT H211 H(C[6a]C[6a]2) +WRT H3 H(CCHN) +WRT H32 H(CCHN) +WRT H011 H(CCHN) +WRT H012 H(CCHN) +WRT H031 H(CCHN) +WRT H032 H(CCHN) +WRT H041 H(CCHN) +WRT H042 H(CCHN) +WRT H052 H(CCHN) +WRT H051 H(CCHN) +WRT H071 H(CCHN) +WRT H072 H(CCHN) +WRT H082 H(CCHN) +WRT H081 H(CCHN) +WRT H131 H(C[6a]C[6a]2) +WRT H141 H(C[6a]C[6a]2) +WRT H151 H(C[6a]C[6a]2) +WRT H191 H(C[6a]C[6a]2) +WRT H201 H(C[6a]C[6a]2) +WRT H291 H(CC[6a]HN) +WRT H292 H(CC[6a]HN) +WRT H301 H(CC[6a]HN) +WRT H302 H(CC[6a]HN) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +WRT TB N17 SINGLE n 2.65 0.2 2.65 0.2 +WRT TB O27 SINGLE n 2.6 0.2 2.6 0.2 +WRT N06 TB SINGLE n 2.65 0.2 2.65 0.2 +WRT N02 TB SINGLE n 2.65 0.2 2.65 0.2 +WRT N23 TB SINGLE n 2.65 0.2 2.65 0.2 +WRT O26 TB SINGLE n 2.6 0.2 2.6 0.2 +WRT N09 TB SINGLE n 2.65 0.2 2.65 0.2 +WRT C1 O1 SINGLE n 1.418 0.0127 1.418 0.0127 +WRT C1 C2 SINGLE n 1.507 0.0200 1.507 0.0200 +WRT C2 C3 SINGLE n 1.518 0.0186 1.518 0.0186 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0.0100 +WRT C16 C18 SINGLE n 1.513 0.0100 1.513 0.0100 +WRT C16 N17 DOUBLE y 1.343 0.0100 1.343 0.0100 +WRT C18 O27 SINGLE n 1.251 0.0186 1.251 0.0186 +WRT C18 O28 DOUBLE n 1.251 0.0186 1.251 0.0186 +WRT C19 C20 SINGLE y 1.381 0.0125 1.381 0.0125 +WRT C22 C24 SINGLE n 1.513 0.0100 1.513 0.0100 +WRT C22 N23 DOUBLE y 1.343 0.0100 1.343 0.0100 +WRT C24 O25 DOUBLE n 1.251 0.0186 1.251 0.0186 +WRT C24 O26 SINGLE n 1.251 0.0186 1.251 0.0186 +WRT C29 N09 SINGLE n 1.471 0.0100 1.471 0.0100 +WRT C30 N02 SINGLE n 1.471 0.0100 1.471 0.0100 +WRT C1 H12 SINGLE n 1.092 0.0100 0.980 0.0132 +WRT C1 H11 SINGLE n 1.092 0.0100 0.980 0.0132 +WRT O1 H13 SINGLE n 0.972 0.0180 0.846 0.0200 +WRT C2 H21 SINGLE n 1.092 0.0100 0.982 0.0163 +WRT C2 H2 SINGLE n 1.092 0.0100 0.982 0.0163 +WRT C21 H211 SINGLE n 1.085 0.0150 0.933 0.0200 +WRT C3 H3 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C3 H32 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C01 H011 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C01 H012 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C03 H031 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C03 H032 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C04 H041 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C04 H042 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C05 H052 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C05 H051 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C07 H071 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C07 H072 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C08 H082 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C08 H081 SINGLE n 1.092 0.0100 0.980 0.0176 +WRT C13 H131 SINGLE n 1.085 0.0150 0.931 0.0200 +WRT C14 H141 SINGLE n 1.085 0.0150 0.946 0.0200 +WRT C15 H151 SINGLE n 1.085 0.0150 0.933 0.0200 +WRT C19 H191 SINGLE n 1.085 0.0150 0.931 0.0200 +WRT C20 H201 SINGLE n 1.085 0.0150 0.946 0.0200 +WRT C29 H291 SINGLE n 1.092 0.0100 0.991 0.0200 +WRT C29 H292 SINGLE n 1.092 0.0100 0.991 0.0200 +WRT C30 H301 SINGLE n 1.092 0.0100 0.991 0.0200 +WRT C30 H302 SINGLE n 1.092 0.0100 0.991 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +WRT TB N17 C10 120.5210 5.0 +WRT TB N17 C16 120.5210 5.0 +WRT TB O27 C18 109.47 5.0 +WRT TB N06 C3 109.47 5.0 +WRT TB N06 C05 109.47 5.0 +WRT TB N06 C07 109.47 5.0 +WRT TB N02 C01 109.47 5.0 +WRT TB N02 C04 109.47 5.0 +WRT TB N02 C30 109.47 5.0 +WRT TB N23 C11 120.5210 5.0 +WRT TB N23 C22 120.5210 5.0 +WRT TB O26 C24 109.47 5.0 +WRT TB N09 C03 109.47 5.0 +WRT TB N09 C08 109.47 5.0 +WRT TB N09 C29 109.47 5.0 +WRT O1 C1 C2 111.691 3.00 +WRT O1 C1 H12 109.258 1.50 +WRT O1 C1 H11 109.258 1.50 +WRT C2 C1 H12 109.518 1.50 +WRT C2 C1 H11 109.518 1.50 +WRT H12 C1 H11 108.018 1.50 +WRT C1 O1 H13 108.921 3.00 +WRT C1 C2 C3 112.717 3.00 +WRT C1 C2 H21 108.967 1.65 +WRT C1 C2 H2 108.967 1.65 +WRT C3 C2 H21 109.129 2.16 +WRT C3 C2 H2 109.129 2.16 +WRT H21 C2 H2 107.742 1.50 +WRT C20 C21 C22 118.310 1.50 +WRT C20 C21 H211 120.858 1.50 +WRT C22 C21 H211 120.832 1.50 +WRT C2 C3 N06 113.004 1.82 +WRT C2 C3 H3 108.219 3.00 +WRT C2 C3 H32 108.219 3.00 +WRT N06 C3 H3 108.829 1.76 +WRT N06 C3 H32 108.829 1.76 +WRT H3 C3 H32 107.637 1.50 +WRT C13 C10 C30 121.536 1.76 +WRT C13 C10 N17 122.245 1.50 +WRT C30 C10 N17 116.219 1.63 +WRT C19 C11 C29 121.536 1.76 +WRT C19 C11 N23 122.245 1.50 +WRT C29 C11 N23 116.219 1.63 +WRT C03 C01 N02 113.357 3.00 +WRT C03 C01 H011 108.959 1.50 +WRT C03 C01 H012 108.959 1.50 +WRT N02 C01 H011 109.020 1.50 +WRT N02 C01 H012 109.020 1.50 +WRT H011 C01 H012 107.919 1.50 +WRT C01 C03 N09 113.357 3.00 +WRT C01 C03 H031 108.959 1.50 +WRT C01 C03 H032 108.959 1.50 +WRT N09 C03 H031 109.020 1.50 +WRT N09 C03 H032 109.020 1.50 +WRT H031 C03 H032 107.919 1.50 +WRT C05 C04 N02 113.357 3.00 +WRT C05 C04 H041 108.959 1.50 +WRT C05 C04 H042 108.959 1.50 +WRT N02 C04 H041 109.020 1.50 +WRT N02 C04 H042 109.020 1.50 +WRT H041 C04 H042 107.919 1.50 +WRT C04 C05 N06 112.692 3.00 +WRT C04 C05 H052 108.959 1.50 +WRT C04 C05 H051 108.959 1.50 +WRT N06 C05 H052 109.141 1.50 +WRT N06 C05 H051 109.141 1.50 +WRT H052 C05 H051 107.919 1.50 +WRT C08 C07 N06 112.692 3.00 +WRT C08 C07 H071 108.959 1.50 +WRT C08 C07 H072 108.959 1.50 +WRT N06 C07 H071 109.141 1.50 +WRT N06 C07 H072 109.141 1.50 +WRT H071 C07 H072 107.919 1.50 +WRT C07 C08 N09 113.357 3.00 +WRT C07 C08 H082 108.959 1.50 +WRT C07 C08 H081 108.959 1.50 +WRT N09 C08 H082 109.020 1.50 +WRT N09 C08 H081 109.020 1.50 +WRT H082 C08 H081 107.919 1.50 +WRT C10 C13 C14 118.790 1.50 +WRT C10 C13 H131 120.473 1.50 +WRT C14 C13 H131 120.736 1.50 +WRT C13 C14 C15 118.870 1.50 +WRT C13 C14 H141 120.565 1.50 +WRT C15 C14 H141 120.565 1.50 +WRT C14 C15 C16 118.310 1.50 +WRT C14 C15 H151 120.858 1.50 +WRT C16 C15 H151 120.832 1.50 +WRT C15 C16 C18 120.283 1.50 +WRT C15 C16 N17 122.827 1.50 +WRT C18 C16 N17 116.890 3.00 +WRT C16 C18 O27 117.039 2.54 +WRT C16 C18 O28 117.039 2.54 +WRT O27 C18 O28 125.921 2.17 +WRT C11 C19 C20 118.790 1.50 +WRT C11 C19 H191 120.473 1.50 +WRT C20 C19 H191 120.736 1.50 +WRT C21 C20 C19 118.870 1.50 +WRT C21 C20 H201 120.565 1.50 +WRT C19 C20 H201 120.565 1.50 +WRT C21 C22 C24 120.283 1.50 +WRT C21 C22 N23 122.827 1.50 +WRT C24 C22 N23 116.890 3.00 +WRT C22 C24 O25 117.039 2.54 +WRT C22 C24 O26 117.039 2.54 +WRT O25 C24 O26 125.921 2.17 +WRT C11 C29 N09 113.087 1.88 +WRT C11 C29 H291 108.979 1.50 +WRT C11 C29 H292 108.979 1.50 +WRT N09 C29 H291 109.100 2.14 +WRT N09 C29 H292 109.100 2.14 +WRT H291 C29 H292 107.825 3.00 +WRT C10 C30 N02 113.087 1.88 +WRT C10 C30 H301 108.979 1.50 +WRT C10 C30 H302 108.979 1.50 +WRT N02 C30 H301 109.100 2.14 +WRT N02 C30 H302 109.100 2.14 +WRT H301 C30 H302 107.825 3.00 +WRT C01 N02 C04 111.685 3.00 +WRT C01 N02 C30 111.304 2.99 +WRT C04 N02 C30 111.304 2.99 +WRT C3 N06 C05 111.425 3.00 +WRT C3 N06 C07 111.425 3.00 +WRT C05 N06 C07 113.009 3.00 +WRT C03 N09 C08 111.685 3.00 +WRT C03 N09 C29 111.304 2.99 +WRT C08 N09 C29 111.304 2.99 +WRT C10 N17 C16 118.958 1.50 +WRT C11 N23 C22 118.958 1.50 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +WRT sp3_sp3_1 C2 C1 O1 H13 180.000 10.0 3 +WRT sp3_sp3_2 O1 C1 C2 C3 180.000 10.0 3 +WRT sp3_sp3_3 C04 C05 N06 C3 180.000 10.0 3 +WRT sp3_sp3_4 N06 C07 C08 N09 180.000 10.0 3 +WRT sp3_sp3_5 C08 C07 N06 C3 -60.000 10.0 3 +WRT sp3_sp3_6 C07 C08 N09 C03 180.000 10.0 3 +WRT const_0 C10 C13 C14 C15 0.000 0.0 1 +WRT const_1 C13 C14 C15 C16 0.000 0.0 1 +WRT const_2 C14 C15 C16 C18 180.000 0.0 1 +WRT sp2_sp2_1 C15 C16 C18 O27 180.000 5.0 2 +WRT const_3 C18 C16 N17 C10 180.000 0.0 1 +WRT const_4 C11 C19 C20 C21 0.000 0.0 1 +WRT sp2_sp2_2 C21 C22 C24 O25 180.000 5.0 2 +WRT const_5 C24 C22 N23 C11 180.000 0.0 1 +WRT sp3_sp3_7 C11 C29 N09 C03 -60.000 10.0 3 +WRT sp3_sp3_8 C10 C30 N02 C01 -60.000 10.0 3 +WRT sp3_sp3_9 C1 C2 C3 N06 180.000 10.0 3 +WRT const_6 C19 C20 C21 C22 0.000 0.0 1 +WRT const_7 C20 C21 C22 C24 180.000 0.0 1 +WRT sp3_sp3_10 C2 C3 N06 C05 -60.000 10.0 3 +WRT const_8 C30 C10 C13 C14 180.000 0.0 1 +WRT sp2_sp3_1 C13 C10 C30 N02 -90.000 20.0 6 +WRT const_9 C30 C10 N17 C16 180.000 0.0 1 +WRT const_10 C29 C11 C19 C20 180.000 0.0 1 +WRT sp2_sp3_2 C19 C11 C29 N09 -90.000 20.0 6 +WRT const_11 C29 C11 N23 C22 180.000 0.0 1 +WRT sp3_sp3_11 C03 C01 N02 C04 -60.000 10.0 3 +WRT sp3_sp3_12 N02 C01 C03 N09 180.000 10.0 3 +WRT sp3_sp3_13 C01 C03 N09 C08 -60.000 10.0 3 +WRT sp3_sp3_14 N02 C04 C05 N06 180.000 10.0 3 +WRT sp3_sp3_15 C05 C04 N02 C01 180.000 10.0 3 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +WRT chir_1 N02 C30 C01 C04 both +WRT chir_2 N06 C05 C07 C3 both +WRT chir_3 N09 C29 C03 C08 both + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +WRT plan-5 TB 0.060 +WRT plan-5 N17 0.060 +WRT plan-5 C10 0.060 +WRT plan-5 C16 0.060 +WRT plan-6 TB 0.060 +WRT plan-6 N23 0.060 +WRT plan-6 C11 0.060 +WRT plan-6 C22 0.060 +WRT plan-1 C10 0.020 +WRT plan-1 C13 0.020 +WRT plan-1 C14 0.020 +WRT plan-1 C15 0.020 +WRT plan-1 C16 0.020 +WRT plan-1 C18 0.020 +WRT plan-1 C30 0.020 +WRT plan-1 H131 0.020 +WRT plan-1 H141 0.020 +WRT plan-1 H151 0.020 +WRT plan-1 N17 0.020 +WRT plan-2 C11 0.020 +WRT plan-2 C19 0.020 +WRT plan-2 C20 0.020 +WRT plan-2 C21 0.020 +WRT plan-2 C22 0.020 +WRT plan-2 C24 0.020 +WRT plan-2 C29 0.020 +WRT plan-2 H191 0.020 +WRT plan-2 H201 0.020 +WRT plan-2 H211 0.020 +WRT plan-2 N23 0.020 +WRT plan-3 C16 0.020 +WRT plan-3 C18 0.020 +WRT plan-3 O27 0.020 +WRT plan-3 O28 0.020 +WRT plan-4 C22 0.020 +WRT plan-4 C24 0.020 +WRT plan-4 O25 0.020 +WRT plan-4 O26 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +WRT ring-1 C10 YES +WRT ring-1 C13 YES +WRT ring-1 C14 YES +WRT ring-1 C15 YES +WRT ring-1 C16 YES +WRT ring-1 N17 YES +WRT ring-2 C21 YES +WRT ring-2 C11 YES +WRT ring-2 C19 YES +WRT ring-2 C20 YES +WRT ring-2 C22 YES +WRT ring-2 N23 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +WRT acedrg 311 'dictionary generator' +WRT 'acedrg_database' 12 'data source' +WRT rdkit 2019.09.1 'Chemoinformatics tool' +WRT servalcat 0.4.93 'optimization tool' +WRT metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WUF.cif b/w/WUF.cif index 5e2d16c522..031258c878 100644 --- a/w/WUF.cif +++ b/w/WUF.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WUF WUF . NON-POLYMER 86 49 . data_comp_WUF - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,93 +20,93 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WUF FE FE FE FE 3.00 -6.278 -5.071 13.022 -WUF CHA CHA C C1 0 -3.308 -6.435 12.166 -WUF CHB CHB C C1 0 -4.670 -2.592 14.681 -WUF CHC CHC C C1 0 -9.274 -3.862 14.059 -WUF CHD CHD C C1 0 -7.814 -6.860 10.585 -WUF C1A C1A C CR5 0 -3.219 -5.303 12.972 -WUF C2A C2A C CR5 0 -2.073 -4.707 13.463 -WUF C3A C3A C CR5 0 -2.466 -3.607 14.168 -WUF C4A C4A C CR5 0 -3.837 -3.546 14.097 -WUF CMA CMA C CH3 0 -1.555 -2.651 14.897 -WUF CAA CAA C CH2 0 -0.656 -5.179 13.254 -WUF CBA CBA C CH2 0 0.021 -4.600 12.015 -WUF CGA CGA C C 0 1.487 -4.991 11.852 -WUF O1A O1A O O 0 1.763 -5.916 11.059 -WUF O2A O2A O OC -1 2.338 -4.365 12.519 -WUF C1B C1B C CR5 0 -6.064 -2.538 14.739 -WUF C2B C2B C CR5 0 -6.832 -1.526 15.310 -WUF C3B C3B C CR5 0 -8.185 -1.894 15.192 -WUF C4B C4B C CR5 0 -8.173 -3.099 14.491 -WUF CMB CMB C CH3 0 -6.330 -0.295 16.020 -WUF CAB CAB C C1 0 -9.328 -1.063 15.655 -WUF CBB CBB C C2 0 -10.521 -1.388 16.089 -WUF C1C C1C C CR5 0 -9.333 -4.850 13.072 -WUF C2C C2C C CR5 0 -10.456 -5.560 12.659 -WUF C3C C3C C CR5 0 -10.049 -6.471 11.665 -WUF C4C C4C C CR5 0 -8.691 -6.220 11.478 -WUF CMC CMC C CH3 0 -11.855 -5.437 13.202 -WUF CAC CAC C C1 0 -10.965 -7.395 10.945 -WUF CBC CBC C C2 0 -10.755 -8.554 10.364 -WUF C1D C1D C CR5 0 -6.429 -7.025 10.644 -WUF C2D C2D C CR5 0 -5.629 -7.771 9.810 -WUF C3D C3D C CR5 0 -4.348 -7.654 10.264 -WUF C4D C4D C CR5 0 -4.388 -6.850 11.387 -WUF CMD CMD C CH3 0 -6.058 -8.568 8.604 -WUF CAD CAD C CH2 0 -3.116 -8.278 9.657 -WUF CBD CBD C CH2 0 -2.409 -7.380 8.646 -WUF CGD CGD C C 0 -1.223 -8.028 7.937 -WUF O1D O1D O O 0 -1.437 -8.613 6.854 -WUF O2D O2D O OC -1 -0.099 -7.941 8.475 -WUF NA NA N NRD5 0 -4.311 -4.590 13.362 -WUF NB NB N NRD5 -1 -6.869 -3.499 14.204 -WUF NC NC N NRD5 0 -8.232 -5.262 12.379 -WUF ND ND N NRD5 -1 -5.666 -6.437 11.606 -WUF C01 C01 C C2 -1 -6.522 -6.443 14.326 -WUF C02 C02 C CR6 0 -5.695 -6.343 15.577 -WUF C03 C03 C CR16 0 -4.476 -7.033 15.702 -WUF C04 C04 C CR16 0 -3.769 -7.051 16.908 -WUF C05 C05 C CR16 0 -4.277 -6.369 18.018 -WUF C06 C06 C CR16 0 -5.480 -5.656 17.915 -WUF C07 C07 C CR16 0 -6.172 -5.643 16.700 -WUF H1 H1 H H 0 -2.505 -6.920 12.047 -WUF H2 H2 H H 0 -4.222 -1.883 15.117 -WUF H3 H3 H H 0 -10.102 -3.623 14.444 -WUF H4 H4 H H 0 -8.254 -7.302 9.874 -WUF H5 H5 H H 0 -1.933 -1.758 14.888 -WUF H6 H6 H H 0 -0.686 -2.621 14.466 -WUF H7 H7 H H 0 -1.446 -2.943 15.817 -WUF H8 H8 H H 0 -0.113 -4.956 14.042 -WUF H9 H9 H H 0 -0.644 -6.159 13.187 -WUF H10 H10 H H 0 -0.473 -4.897 11.216 -WUF H11 H11 H H 0 -0.039 -3.618 12.052 -WUF H13 H13 H H 0 -6.936 0.447 15.870 -WUF H14 H14 H H 0 -5.455 -0.048 15.682 -WUF H15 H15 H H 0 -6.267 -0.472 16.972 -WUF H16 H16 H H 0 -9.157 -0.139 15.743 -WUF H17 H17 H H 0 -11.121 -0.714 16.362 -WUF H18 H18 H H 0 -10.786 -2.292 16.117 -WUF H19 H19 H H 0 -11.829 -5.146 14.127 -WUF H20 H20 H H 0 -12.304 -6.297 13.161 -WUF H21 H21 H H 0 -12.352 -4.791 12.675 -WUF H22 H22 H H 0 -11.881 -7.165 10.970 -WUF H23 H23 H H 0 -11.474 -9.018 9.968 -WUF H24 H24 H H 0 -9.886 -8.917 10.329 -WUF H25 H25 H H 0 -7.011 -8.744 8.639 -WUF H26 H26 H H 0 -5.591 -9.418 8.585 -WUF H27 H27 H H 0 -5.854 -8.071 7.796 -WUF H28 H28 H H 0 -2.481 -8.509 10.369 -WUF H29 H29 H H 0 -3.351 -9.124 9.217 -WUF H30 H30 H H 0 -3.061 -7.093 7.966 -WUF H31 H31 H H 0 -2.091 -6.571 9.110 -WUF H33 H33 H H 0 -6.224 -7.038 13.667 -WUF H34 H34 H H 0 -7.380 -6.094 14.396 -WUF H35 H35 H H 0 -4.144 -7.519 14.960 -WUF H36 H36 H H 0 -2.953 -7.533 16.978 -WUF H37 H37 H H 0 -3.806 -6.389 18.845 -WUF H38 H38 H H 0 -5.827 -5.194 18.669 -WUF H39 H39 H H 0 -6.995 -5.179 16.639 +WUF FE FE FE FE 3.00 -6.280 -5.008 12.981 +WUF CHA CHA C C1 0 -3.229 -6.224 12.065 +WUF CHB CHB C C1 0 -4.738 -2.687 14.946 +WUF CHC CHC C C1 0 -9.306 -3.662 13.762 +WUF CHD CHD C C1 0 -7.745 -6.954 10.611 +WUF C1A C1A C CR5 0 -3.200 -5.166 12.972 +WUF C2A C2A C CR5 0 -2.075 -4.576 13.518 +WUF C3A C3A C CR5 0 -2.505 -3.567 14.326 +WUF C4A C4A C CR5 0 -3.878 -3.552 14.268 +WUF CMA CMA C CH3 0 -1.620 -2.654 15.137 +WUF CAA CAA C CH2 0 -0.642 -4.970 13.261 +WUF CBA CBA C CH2 0 -0.023 -4.294 12.041 +WUF CGA CGA C C 0 1.484 -4.492 11.902 +WUF O1A O1A O O 0 1.888 -5.399 11.144 +WUF O2A O2A O OC -1 2.236 -3.737 12.552 +WUF C1B C1B C CR5 0 -6.130 -2.598 14.903 +WUF C2B C2B C CR5 0 -6.922 -1.678 15.591 +WUF C3B C3B C CR5 0 -8.273 -1.959 15.280 +WUF C4B C4B C CR5 0 -8.214 -3.017 14.375 +WUF CMB CMB C CH3 0 -6.432 -0.598 16.518 +WUF CAB CAB C C1 0 -9.529 -1.272 15.703 +WUF CBB CBB C C2 0 -9.846 -0.488 16.711 +WUF C1C C1C C CR5 0 -9.328 -4.666 12.792 +WUF C2C C2C C CR5 0 -10.462 -5.232 12.214 +WUF C3C C3C C CR5 0 -10.038 -6.181 11.265 +WUF C4C C4C C CR5 0 -8.647 -6.191 11.368 +WUF CMC CMC C CH3 0 -11.898 -4.881 12.502 +WUF CAC CAC C C1 0 -10.970 -7.025 10.464 +WUF CBC CBC C C2 0 -10.831 -8.185 9.864 +WUF C1D C1D C CR5 0 -6.363 -7.102 10.716 +WUF C2D C2D C CR5 0 -5.557 -7.963 10.010 +WUF C3D C3D C CR5 0 -4.278 -7.766 10.430 +WUF C4D C4D C CR5 0 -4.315 -6.759 11.376 +WUF CMD CMD C CH3 0 -5.971 -8.978 8.975 +WUF CAD CAD C CH2 0 -3.053 -8.488 9.927 +WUF CBD CBD C CH2 0 -2.342 -7.783 8.776 +WUF CGD CGD C C 0 -1.319 -8.643 8.039 +WUF O1D O1D O O 0 -1.692 -9.243 7.009 +WUF O2D O2D O OC -1 -0.161 -8.704 8.503 +WUF NA NA N NRD5 1 -4.321 -4.535 13.428 +WUF NB NB N NRD5 -1 -6.903 -3.428 14.150 +WUF NC NC N NRD5 1 -8.201 -5.240 12.286 +WUF ND ND N NRD5 -1 -5.603 -6.349 11.564 +WUF C01 C01 C C2 -1 -6.674 -6.329 14.274 +WUF C02 C02 C CR6 0 -5.528 -6.633 15.200 +WUF C03 C03 C CR16 0 -4.656 -7.706 14.944 +WUF C04 C04 C CR16 0 -3.596 -8.007 15.806 +WUF C05 C05 C CR16 0 -3.403 -7.240 16.959 +WUF C06 C06 C CR16 0 -4.276 -6.182 17.252 +WUF C07 C07 C CR16 0 -5.332 -5.895 16.380 +WUF H1 H1 H H 0 -2.399 -6.647 11.906 +WUF H2 H2 H H 0 -4.316 -2.087 15.543 +WUF H3 H3 H H 0 -10.153 -3.383 14.074 +WUF H4 H4 H H 0 -8.141 -7.379 9.866 +WUF H5 H5 H H 0 -2.053 -1.795 15.264 +WUF H6 H6 H H 0 -0.779 -2.506 14.676 +WUF H7 H7 H H 0 -1.445 -3.056 16.003 +WUF H8 H8 H H 0 -0.093 -4.760 14.048 +WUF H9 H9 H H 0 -0.585 -5.943 13.142 +WUF H10 H10 H H 0 -0.461 -4.642 11.230 +WUF H11 H11 H H 0 -0.209 -3.327 12.085 +WUF H13 H13 H H 0 -7.061 0.140 16.526 +WUF H14 H14 H H 0 -5.571 -0.266 16.218 +WUF H15 H15 H H 0 -6.344 -0.956 17.417 +WUF H16 H16 H H 0 -10.261 -1.381 15.117 +WUF H17 H17 H H 0 -10.712 -0.118 16.761 +WUF H18 H18 H H 0 -9.225 -0.322 17.399 +WUF H19 H19 H H 0 -11.991 -4.585 13.421 +WUF H20 H20 H H 0 -12.464 -5.658 12.372 +WUF H21 H21 H H 0 -12.186 -4.171 11.905 +WUF H22 H22 H H 0 -11.825 -6.654 10.314 +WUF H23 H23 H H 0 -11.544 -8.539 9.359 +WUF H24 H24 H H 0 -10.036 -8.680 9.965 +WUF H25 H25 H H 0 -6.937 -9.051 8.938 +WUF H26 H26 H H 0 -5.604 -9.847 9.203 +WUF H27 H27 H H 0 -5.637 -8.708 8.104 +WUF H28 H28 H H 0 -2.415 -8.601 10.666 +WUF H29 H29 H H 0 -3.293 -9.396 9.640 +WUF H30 H30 H H 0 -3.017 -7.475 8.128 +WUF H31 H31 H H 0 -1.884 -6.985 9.127 +WUF H33 H33 H H 0 -6.797 -6.905 13.543 +WUF H34 H34 H H 0 -7.337 -5.753 14.602 +WUF H35 H35 H H 0 -4.792 -8.236 14.171 +WUF H36 H36 H H 0 -3.008 -8.727 15.609 +WUF H37 H37 H H 0 -2.680 -7.437 17.546 +WUF H38 H38 H H 0 -4.150 -5.664 18.039 +WUF H39 H39 H H 0 -5.928 -5.189 16.587 loop_ _chem_comp_acedrg.comp_id @@ -210,11 +209,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WUF ND FE SING n 1.99 0.03 1.99 0.03 -WUF NC FE SING n 1.99 0.03 1.99 0.03 -WUF FE NA SING n 1.99 0.03 1.99 0.03 -WUF FE C01 SING n 1.76 0.04 1.76 0.04 -WUF FE NB SING n 1.99 0.03 1.99 0.03 +WUF ND FE SINGLE n 1.99 0.03 1.99 0.03 +WUF NC FE SINGLE n 1.99 0.03 1.99 0.03 +WUF FE NA SINGLE n 1.99 0.03 1.99 0.03 +WUF FE C01 SINGLE n 1.76 0.04 1.76 0.04 +WUF FE NB SINGLE n 1.99 0.03 1.99 0.03 WUF CGD O1D DOUBLE n 1.249 0.0161 1.249 0.0161 WUF CGD O2D SINGLE n 1.249 0.0161 1.249 0.0161 WUF CBD CGD SINGLE n 1.526 0.0100 1.526 0.0100 @@ -313,170 +312,178 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WUF FE C01 C02 109.47 5.0 -WUF FE C01 H33 109.47 5.0 -WUF FE C01 H34 109.47 5.0 -WUF C4D CHA C1A 124.237 3.00 -WUF C4D CHA H1 117.882 3.00 -WUF C1A CHA H1 117.882 3.00 -WUF C4A CHB C1B 124.237 3.00 -WUF C4A CHB H2 117.882 3.00 -WUF C1B CHB H2 117.882 3.00 -WUF C1C CHC C4B 124.237 3.00 -WUF C1C CHC H3 117.882 3.00 -WUF C4B CHC H3 117.882 3.00 -WUF C1D CHD C4C 124.237 3.00 -WUF C1D CHD H4 117.882 3.00 -WUF C4C CHD H4 117.882 3.00 -WUF CHA C1A NA 122.751 3.00 -WUF CHA C1A C2A 128.506 3.00 -WUF NA C1A C2A 108.743 1.50 -WUF C1A C2A CAA 125.377 3.00 -WUF C1A C2A C3A 108.632 3.00 -WUF CAA C2A C3A 125.990 1.50 -WUF C2A C3A C4A 108.632 3.00 -WUF C2A C3A CMA 124.744 3.00 -WUF C4A C3A CMA 126.624 1.50 -WUF NA C4A C3A 108.743 1.50 -WUF NA C4A CHB 122.751 3.00 -WUF C3A C4A CHB 128.506 3.00 -WUF C3A CMA H5 109.572 1.50 -WUF C3A CMA H6 109.572 1.50 -WUF C3A CMA H7 109.572 1.50 -WUF H5 CMA H6 109.322 1.87 -WUF H5 CMA H7 109.322 1.87 -WUF H6 CMA H7 109.322 1.87 -WUF CBA CAA C2A 113.932 3.00 -WUF CBA CAA H8 108.631 1.50 -WUF CBA CAA H9 108.631 1.50 -WUF C2A CAA H8 109.001 1.50 -WUF C2A CAA H9 109.001 1.50 -WUF H8 CAA H9 107.419 2.31 -WUF CGA CBA CAA 114.716 3.00 -WUF CGA CBA H10 108.586 1.50 -WUF CGA CBA H11 108.586 1.50 -WUF CAA CBA H10 108.790 1.50 -WUF CAA CBA H11 108.790 1.50 -WUF H10 CBA H11 107.505 1.50 -WUF O1A CGA CBA 117.968 3.00 -WUF O1A CGA O2A 124.063 1.82 -WUF CBA CGA O2A 117.968 3.00 -WUF NB C1B CHB 122.477 3.00 -WUF NB C1B C2B 109.291 1.50 -WUF CHB C1B C2B 128.232 3.00 -WUF C1B C2B C3B 108.186 3.00 -WUF C1B C2B CMB 126.778 1.50 -WUF C3B C2B CMB 125.036 3.00 -WUF C4B C3B C2B 107.432 3.00 -WUF C4B C3B CAB 126.798 3.00 -WUF C2B C3B CAB 125.770 3.00 -WUF CHC C4B NB 121.757 3.00 -WUF CHC C4B C3B 128.949 3.00 -WUF NB C4B C3B 109.294 2.29 -WUF C2B CMB H13 109.572 1.50 -WUF C2B CMB H14 109.572 1.50 -WUF C2B CMB H15 109.572 1.50 -WUF H13 CMB H14 109.322 1.87 -WUF H13 CMB H15 109.322 1.87 -WUF H14 CMB H15 109.322 1.87 -WUF C3B CAB CBB 127.109 3.00 -WUF C3B CAB H16 116.019 1.61 -WUF CBB CAB H16 116.872 2.59 -WUF CAB CBB H17 119.970 1.50 -WUF CAB CBB H18 119.970 1.50 -WUF H17 CBB H18 120.061 1.50 -WUF C2C C1C NC 109.291 1.50 -WUF C2C C1C CHC 128.232 3.00 -WUF NC C1C CHC 122.477 3.00 -WUF C3C C2C CMC 125.036 3.00 -WUF C3C C2C C1C 108.186 3.00 -WUF CMC C2C C1C 126.778 1.50 -WUF CAC C3C C4C 126.798 3.00 -WUF CAC C3C C2C 125.770 3.00 -WUF C4C C3C C2C 107.432 3.00 -WUF CHD C4C C3C 128.949 3.00 -WUF CHD C4C NC 121.757 3.00 -WUF C3C C4C NC 109.294 2.29 -WUF C2C CMC H19 109.572 1.50 -WUF C2C CMC H20 109.572 1.50 -WUF C2C CMC H21 109.572 1.50 -WUF H19 CMC H20 109.322 1.87 -WUF H19 CMC H21 109.322 1.87 -WUF H20 CMC H21 109.322 1.87 -WUF CBC CAC C3C 127.109 3.00 -WUF CBC CAC H22 116.872 2.59 -WUF C3C CAC H22 116.019 1.61 -WUF CAC CBC H23 119.970 1.50 -WUF CAC CBC H24 119.970 1.50 -WUF H23 CBC H24 120.061 1.50 -WUF C2D C1D CHD 128.506 3.00 -WUF C2D C1D ND 108.743 1.50 -WUF CHD C1D ND 122.751 3.00 -WUF CMD C2D C3D 124.744 3.00 -WUF CMD C2D C1D 126.624 1.50 -WUF C3D C2D C1D 108.632 3.00 -WUF CAD C3D C2D 125.990 1.50 -WUF CAD C3D C4D 125.377 3.00 -WUF C2D C3D C4D 108.632 3.00 -WUF C3D C4D CHA 128.506 3.00 -WUF C3D C4D ND 108.743 1.50 -WUF CHA C4D ND 122.751 3.00 -WUF C2D CMD H25 109.572 1.50 -WUF C2D CMD H26 109.572 1.50 -WUF C2D CMD H27 109.572 1.50 -WUF H25 CMD H26 109.322 1.87 -WUF H25 CMD H27 109.322 1.87 -WUF H26 CMD H27 109.322 1.87 -WUF CBD CAD C3D 113.932 3.00 -WUF CBD CAD H28 108.631 1.50 -WUF CBD CAD H29 108.631 1.50 -WUF C3D CAD H28 109.001 1.50 -WUF C3D CAD H29 109.001 1.50 -WUF H28 CAD H29 107.419 2.31 -WUF CGD CBD CAD 114.716 3.00 -WUF CGD CBD H30 108.586 1.50 -WUF CGD CBD H31 108.586 1.50 -WUF CAD CBD H30 108.790 1.50 -WUF CAD CBD H31 108.790 1.50 -WUF H30 CBD H31 107.505 1.50 -WUF O1D CGD O2D 124.063 1.82 -WUF O1D CGD CBD 117.968 3.00 -WUF O2D CGD CBD 117.968 3.00 -WUF C1A NA C4A 105.249 3.00 -WUF C4B NB C1B 105.796 3.00 -WUF C4C NC C1C 105.796 3.00 -WUF C1D ND C4D 105.249 3.00 -WUF C02 C01 H33 118.505 3.00 -WUF C02 C01 H34 118.505 3.00 -WUF H33 C01 H34 122.989 3.00 -WUF C01 C02 C03 121.040 2.81 -WUF C01 C02 C07 121.040 2.81 -WUF C03 C02 C07 117.920 1.50 -WUF C02 C03 C04 121.455 2.46 -WUF C02 C03 H35 118.968 3.00 -WUF C04 C03 H35 119.577 3.00 -WUF C03 C04 C05 119.704 1.50 -WUF C03 C04 H36 120.269 3.00 -WUF C05 C04 H36 120.027 3.00 -WUF C04 C05 C06 119.762 2.67 -WUF C04 C05 H37 120.119 3.00 -WUF C06 C05 H37 120.119 3.00 -WUF C07 C06 C05 119.704 1.50 -WUF C07 C06 H38 120.269 3.00 -WUF C05 C06 H38 120.027 3.00 -WUF C02 C07 C06 121.455 2.46 -WUF C02 C07 H39 118.968 3.00 -WUF C06 C07 H39 119.577 3.00 -WUF NB FE NA 90.0 5.0 -WUF NB FE NC 90.0 5.0 -WUF NB FE ND 180.0 5.0 -WUF NB FE C01 90.0 5.0 -WUF NA FE NC 180.0 5.0 -WUF NA FE ND 90.0 5.0 -WUF NA FE C01 90.0 5.0 -WUF NC FE ND 90.0 5.0 -WUF NC FE C01 90.0 5.0 -WUF ND FE C01 90.0 5.0 +WUF FE ND C1D 127.3755 5.0 +WUF FE ND C4D 127.3755 5.0 +WUF FE NC C4C 127.1020 5.0 +WUF FE NC C1C 127.1020 5.0 +WUF FE NA C1A 127.3755 5.0 +WUF FE NA C4A 127.3755 5.0 +WUF FE C01 C02 109.47 5.0 +WUF FE C01 H33 109.47 5.0 +WUF FE C01 H34 109.47 5.0 +WUF FE NB C4B 127.1020 5.0 +WUF FE NB C1B 127.1020 5.0 +WUF C4D CHA C1A 124.237 3.00 +WUF C4D CHA H1 117.882 3.00 +WUF C1A CHA H1 117.882 3.00 +WUF C4A CHB C1B 124.237 3.00 +WUF C4A CHB H2 117.882 3.00 +WUF C1B CHB H2 117.882 3.00 +WUF C1C CHC C4B 124.237 3.00 +WUF C1C CHC H3 117.882 3.00 +WUF C4B CHC H3 117.882 3.00 +WUF C1D CHD C4C 124.237 3.00 +WUF C1D CHD H4 117.882 3.00 +WUF C4C CHD H4 117.882 3.00 +WUF CHA C1A NA 122.751 3.00 +WUF CHA C1A C2A 128.506 3.00 +WUF NA C1A C2A 108.743 1.50 +WUF C1A C2A CAA 125.377 3.00 +WUF C1A C2A C3A 108.632 3.00 +WUF CAA C2A C3A 125.990 1.50 +WUF C2A C3A C4A 108.632 3.00 +WUF C2A C3A CMA 124.744 3.00 +WUF C4A C3A CMA 126.624 1.50 +WUF NA C4A C3A 108.743 1.50 +WUF NA C4A CHB 122.751 3.00 +WUF C3A C4A CHB 128.506 3.00 +WUF C3A CMA H5 109.572 1.50 +WUF C3A CMA H6 109.572 1.50 +WUF C3A CMA H7 109.572 1.50 +WUF H5 CMA H6 109.322 1.87 +WUF H5 CMA H7 109.322 1.87 +WUF H6 CMA H7 109.322 1.87 +WUF CBA CAA C2A 113.932 3.00 +WUF CBA CAA H8 108.631 1.50 +WUF CBA CAA H9 108.631 1.50 +WUF C2A CAA H8 109.001 1.50 +WUF C2A CAA H9 109.001 1.50 +WUF H8 CAA H9 107.419 2.31 +WUF CGA CBA CAA 114.716 3.00 +WUF CGA CBA H10 108.586 1.50 +WUF CGA CBA H11 108.586 1.50 +WUF CAA CBA H10 108.790 1.50 +WUF CAA CBA H11 108.790 1.50 +WUF H10 CBA H11 107.505 1.50 +WUF O1A CGA CBA 117.968 3.00 +WUF O1A CGA O2A 124.063 1.82 +WUF CBA CGA O2A 117.968 3.00 +WUF NB C1B CHB 122.477 3.00 +WUF NB C1B C2B 109.291 1.50 +WUF CHB C1B C2B 128.232 3.00 +WUF C1B C2B C3B 108.186 3.00 +WUF C1B C2B CMB 126.778 1.50 +WUF C3B C2B CMB 125.036 3.00 +WUF C4B C3B C2B 107.432 3.00 +WUF C4B C3B CAB 126.798 3.00 +WUF C2B C3B CAB 125.770 3.00 +WUF CHC C4B NB 121.757 3.00 +WUF CHC C4B C3B 128.949 3.00 +WUF NB C4B C3B 109.294 2.29 +WUF C2B CMB H13 109.572 1.50 +WUF C2B CMB H14 109.572 1.50 +WUF C2B CMB H15 109.572 1.50 +WUF H13 CMB H14 109.322 1.87 +WUF H13 CMB H15 109.322 1.87 +WUF H14 CMB H15 109.322 1.87 +WUF C3B CAB CBB 127.109 3.00 +WUF C3B CAB H16 116.019 1.61 +WUF CBB CAB H16 116.872 2.59 +WUF CAB CBB H17 119.970 1.50 +WUF CAB CBB H18 119.970 1.50 +WUF H17 CBB H18 120.061 1.50 +WUF C2C C1C NC 109.291 1.50 +WUF C2C C1C CHC 128.232 3.00 +WUF NC C1C CHC 122.477 3.00 +WUF C3C C2C CMC 125.036 3.00 +WUF C3C C2C C1C 108.186 3.00 +WUF CMC C2C C1C 126.778 1.50 +WUF CAC C3C C4C 126.798 3.00 +WUF CAC C3C C2C 125.770 3.00 +WUF C4C C3C C2C 107.432 3.00 +WUF CHD C4C C3C 128.949 3.00 +WUF CHD C4C NC 121.757 3.00 +WUF C3C C4C NC 109.294 2.29 +WUF C2C CMC H19 109.572 1.50 +WUF C2C CMC H20 109.572 1.50 +WUF C2C CMC H21 109.572 1.50 +WUF H19 CMC H20 109.322 1.87 +WUF H19 CMC H21 109.322 1.87 +WUF H20 CMC H21 109.322 1.87 +WUF CBC CAC C3C 127.109 3.00 +WUF CBC CAC H22 116.872 2.59 +WUF C3C CAC H22 116.019 1.61 +WUF CAC CBC H23 119.970 1.50 +WUF CAC CBC H24 119.970 1.50 +WUF H23 CBC H24 120.061 1.50 +WUF C2D C1D CHD 128.506 3.00 +WUF C2D C1D ND 108.743 1.50 +WUF CHD C1D ND 122.751 3.00 +WUF CMD C2D C3D 124.744 3.00 +WUF CMD C2D C1D 126.624 1.50 +WUF C3D C2D C1D 108.632 3.00 +WUF CAD C3D C2D 125.990 1.50 +WUF CAD C3D C4D 125.377 3.00 +WUF C2D C3D C4D 108.632 3.00 +WUF C3D C4D CHA 128.506 3.00 +WUF C3D C4D ND 108.743 1.50 +WUF CHA C4D ND 122.751 3.00 +WUF C2D CMD H25 109.572 1.50 +WUF C2D CMD H26 109.572 1.50 +WUF C2D CMD H27 109.572 1.50 +WUF H25 CMD H26 109.322 1.87 +WUF H25 CMD H27 109.322 1.87 +WUF H26 CMD H27 109.322 1.87 +WUF CBD CAD C3D 113.932 3.00 +WUF CBD CAD H28 108.631 1.50 +WUF CBD CAD H29 108.631 1.50 +WUF C3D CAD H28 109.001 1.50 +WUF C3D CAD H29 109.001 1.50 +WUF H28 CAD H29 107.419 2.31 +WUF CGD CBD CAD 114.716 3.00 +WUF CGD CBD H30 108.586 1.50 +WUF CGD CBD H31 108.586 1.50 +WUF CAD CBD H30 108.790 1.50 +WUF CAD CBD H31 108.790 1.50 +WUF H30 CBD H31 107.505 1.50 +WUF O1D CGD O2D 124.063 1.82 +WUF O1D CGD CBD 117.968 3.00 +WUF O2D CGD CBD 117.968 3.00 +WUF C1A NA C4A 105.249 3.00 +WUF C4B NB C1B 105.796 3.00 +WUF C4C NC C1C 105.796 3.00 +WUF C1D ND C4D 105.249 3.00 +WUF C02 C01 H33 118.505 3.00 +WUF C02 C01 H34 118.505 3.00 +WUF H33 C01 H34 122.989 3.00 +WUF C01 C02 C03 121.040 2.81 +WUF C01 C02 C07 121.040 2.81 +WUF C03 C02 C07 117.920 1.50 +WUF C02 C03 C04 121.455 2.46 +WUF C02 C03 H35 118.968 3.00 +WUF C04 C03 H35 119.577 3.00 +WUF C03 C04 C05 119.704 1.50 +WUF C03 C04 H36 120.269 3.00 +WUF C05 C04 H36 120.027 3.00 +WUF C04 C05 C06 119.762 2.67 +WUF C04 C05 H37 120.119 3.00 +WUF C06 C05 H37 120.119 3.00 +WUF C07 C06 C05 119.704 1.50 +WUF C07 C06 H38 120.269 3.00 +WUF C05 C06 H38 120.027 3.00 +WUF C02 C07 C06 121.455 2.46 +WUF C02 C07 H39 118.968 3.00 +WUF C06 C07 H39 119.577 3.00 +WUF NB FE NA 89.93 5.67 +WUF NB FE NC 89.93 5.67 +WUF NB FE ND 175.1 7.51 +WUF NB FE C01 90.52 3.75 +WUF NA FE NC 175.1 7.51 +WUF NA FE ND 89.93 5.67 +WUF NA FE C01 90.52 3.75 +WUF NC FE ND 89.93 5.67 +WUF NC FE C01 90.52 3.75 +WUF ND FE C01 90.52 3.75 loop_ _chem_comp_tor.comp_id @@ -488,92 +495,77 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WUF sp2_sp2_91 C3D C4D CHA C1A 180.000 5.0 2 -WUF sp2_sp2_94 ND C4D CHA H1 180.000 5.0 2 -WUF sp2_sp2_95 C2A C1A CHA C4D 180.000 5.0 2 -WUF sp2_sp2_98 NA C1A CHA H1 180.000 5.0 2 -WUF sp2_sp3_20 O1A CGA CBA CAA 120.000 20.0 6 -WUF const_125 NB C1B C2B C3B 0.000 0.0 1 -WUF const_128 CHB C1B C2B CMB 0.000 0.0 1 -WUF const_33 C2B C1B NB C4B 0.000 0.0 1 -WUF const_41 C1B C2B C3B C4B 0.000 0.0 1 -WUF const_44 CMB C2B C3B CAB 0.000 0.0 1 -WUF sp2_sp3_43 C1B C2B CMB H13 150.000 20.0 6 -WUF const_37 C2B C3B C4B NB 0.000 0.0 1 -WUF const_40 CAB C3B C4B CHC 0.000 0.0 1 -WUF sp2_sp2_129 C4B C3B CAB CBB 180.000 5.0 2 -WUF sp2_sp2_132 C2B C3B CAB H16 180.000 5.0 2 -WUF const_35 C3B C4B NB C1B 0.000 0.0 1 -WUF sp2_sp2_137 C3B CAB CBB H17 180.000 5.0 2 -WUF sp2_sp2_140 H16 CAB CBB H18 180.000 5.0 2 -WUF sp2_sp2_121 C2B C1B CHB C4A 180.000 5.0 2 -WUF sp2_sp2_124 NB C1B CHB H2 180.000 5.0 2 -WUF sp2_sp2_117 C3A C4A CHB C1B 180.000 5.0 2 -WUF sp2_sp2_120 NA C4A CHB H2 180.000 5.0 2 -WUF const_45 NC C1C C2C C3C 0.000 0.0 1 -WUF const_48 CHC C1C C2C CMC 0.000 0.0 1 -WUF const_99 C2C C1C NC C4C 0.000 0.0 1 -WUF const_49 C1C C2C C3C C4C 0.000 0.0 1 -WUF const_52 CMC C2C C3C CAC 0.000 0.0 1 -WUF sp2_sp3_25 C3C C2C CMC H19 150.000 20.0 6 -WUF const_53 C2C C3C C4C NC 0.000 0.0 1 -WUF const_56 CAC C3C C4C CHD 0.000 0.0 1 -WUF sp2_sp2_77 C4C C3C CAC CBC 180.000 5.0 2 -WUF sp2_sp2_80 C2C C3C CAC H22 180.000 5.0 2 -WUF const_57 C3C C4C NC C1C 0.000 0.0 1 -WUF sp2_sp2_73 C3C CAC CBC H23 180.000 5.0 2 -WUF sp2_sp2_76 H22 CAC CBC H24 180.000 5.0 2 -WUF const_59 ND C1D C2D C3D 0.000 0.0 1 -WUF const_62 CHD C1D C2D CMD 0.000 0.0 1 -WUF const_85 C2D C1D ND C4D 0.000 0.0 1 -WUF const_63 C1D C2D C3D C4D 0.000 0.0 1 -WUF const_66 CMD C2D C3D CAD 0.000 0.0 1 -WUF sp2_sp3_13 C3D C2D CMD H25 150.000 20.0 6 -WUF sp2_sp2_109 C3B C4B CHC C1C 180.000 5.0 2 -WUF sp2_sp2_112 NB C4B CHC H3 180.000 5.0 2 -WUF sp2_sp2_101 C2C C1C CHC C4B 180.000 5.0 2 -WUF sp2_sp2_104 NC C1C CHC H3 180.000 5.0 2 -WUF const_67 C2D C3D C4D ND 0.000 0.0 1 -WUF const_70 CAD C3D C4D CHA 0.000 0.0 1 -WUF sp2_sp3_8 C2D C3D CAD CBD -90.000 20.0 6 -WUF const_71 C3D C4D ND C1D 0.000 0.0 1 -WUF sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 -WUF sp2_sp3_2 O1D CGD CBD CAD 120.000 20.0 6 -WUF sp2_sp2_87 C3C C4C CHD C1D 180.000 5.0 2 -WUF sp2_sp2_90 NC C4C CHD H4 180.000 5.0 2 -WUF sp2_sp2_81 C2D C1D CHD C4C 180.000 5.0 2 -WUF sp2_sp2_84 ND C1D CHD H4 180.000 5.0 2 -WUF sp2_sp2_113 H33 C01 C02 C03 180.000 5.0 2 -WUF sp2_sp2_116 H34 C01 C02 C07 180.000 5.0 2 -WUF sp2_sp2_1 C07 C02 C03 C04 0.000 5.0 1 -WUF sp2_sp2_4 C01 C02 C03 H35 0.000 5.0 1 -WUF sp2_sp2_133 C03 C02 C07 C06 0.000 5.0 1 -WUF sp2_sp2_136 C01 C02 C07 H39 0.000 5.0 1 -WUF sp2_sp2_5 C02 C03 C04 C05 0.000 5.0 1 -WUF sp2_sp2_8 H35 C03 C04 H36 0.000 5.0 1 -WUF sp2_sp2_9 C03 C04 C05 C06 0.000 5.0 1 -WUF sp2_sp2_12 H36 C04 C05 H37 0.000 5.0 1 -WUF sp2_sp2_13 C04 C05 C06 C07 0.000 5.0 1 -WUF sp2_sp2_16 H37 C05 C06 H38 0.000 5.0 1 -WUF sp2_sp2_17 C05 C06 C07 C02 0.000 5.0 1 -WUF sp2_sp2_20 H38 C06 C07 H39 0.000 5.0 1 -WUF const_21 C2A C1A NA C4A 0.000 0.0 1 -WUF const_105 NA C1A C2A C3A 0.000 0.0 1 -WUF const_108 CHA C1A C2A CAA 0.000 0.0 1 -WUF const_29 C1A C2A C3A C4A 0.000 0.0 1 -WUF const_32 CAA C2A C3A CMA 0.000 0.0 1 -WUF sp2_sp3_32 C1A C2A CAA CBA -90.000 20.0 6 -WUF const_25 C2A C3A C4A NA 0.000 0.0 1 -WUF const_28 CMA C3A C4A CHB 0.000 0.0 1 -WUF sp2_sp3_37 C2A C3A CMA H5 150.000 20.0 6 -WUF const_23 C3A C4A NA C1A 0.000 0.0 1 -WUF sp3_sp3_10 C2A CAA CBA CGA 180.000 10.0 3 +WUF sp2_sp2_1 C3D C4D CHA C1A 180.000 5.0 2 +WUF sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +WUF sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +WUF const_0 CHB C1B C2B CMB 0.000 0.0 1 +WUF const_1 CHB C1B NB C4B 180.000 0.0 1 +WUF const_2 CMB C2B C3B CAB 0.000 0.0 1 +WUF sp2_sp3_2 C1B C2B CMB H13 150.000 20.0 6 +WUF const_3 CAB C3B C4B CHC 0.000 0.0 1 +WUF sp2_sp2_3 C4B C3B CAB CBB 180.000 5.0 2 +WUF const_4 CHC C4B NB C1B 180.000 0.0 1 +WUF sp2_sp2_4 C3B CAB CBB H17 180.000 5.0 2 +WUF sp2_sp2_5 NB C1B CHB C4A 0.000 5.0 2 +WUF sp2_sp2_6 NA C4A CHB C1B 0.000 5.0 2 +WUF const_5 CHC C1C C2C CMC 0.000 0.0 1 +WUF const_6 CHC C1C NC C4C 180.000 0.0 1 +WUF const_7 CMC C2C C3C CAC 0.000 0.0 1 +WUF sp2_sp3_3 C3C C2C CMC H19 150.000 20.0 6 +WUF const_8 CAC C3C C4C CHD 0.000 0.0 1 +WUF sp2_sp2_7 C4C C3C CAC CBC 180.000 5.0 2 +WUF const_9 CHD C4C NC C1C 180.000 0.0 1 +WUF sp2_sp2_8 C3C CAC CBC H23 180.000 5.0 2 +WUF const_10 CHD C1D C2D CMD 0.000 0.0 1 +WUF const_11 CHD C1D ND C4D 180.000 0.0 1 +WUF const_12 CMD C2D C3D CAD 0.000 0.0 1 +WUF sp2_sp3_4 C3D C2D CMD H25 150.000 20.0 6 +WUF sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +WUF sp2_sp2_10 C2C C1C CHC C4B 180.000 5.0 2 +WUF const_13 CAD C3D C4D CHA 0.000 0.0 1 +WUF sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +WUF const_14 CHA C4D ND C1D 180.000 0.0 1 +WUF sp3_sp3_1 C3D CAD CBD CGD 180.000 10.0 3 +WUF sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +WUF sp2_sp2_11 C3C C4C CHD C1D 180.000 5.0 2 +WUF sp2_sp2_12 C2D C1D CHD C4C 180.000 5.0 2 +WUF sp2_sp2_13 H33 C01 C02 C03 180.000 5.0 2 +WUF sp2_sp2_14 C01 C02 C03 C04 180.000 5.0 1 +WUF sp2_sp2_15 C01 C02 C07 C06 180.000 5.0 1 +WUF sp2_sp2_16 C02 C03 C04 C05 0.000 5.0 1 +WUF sp2_sp2_17 C03 C04 C05 C06 0.000 5.0 1 +WUF sp2_sp2_18 C04 C05 C06 C07 0.000 5.0 1 +WUF sp2_sp2_19 C05 C06 C07 C02 0.000 5.0 1 +WUF const_15 CHA C1A NA C4A 180.000 0.0 1 +WUF const_16 CHA C1A C2A CAA 0.000 0.0 1 +WUF const_17 CAA C2A C3A CMA 0.000 0.0 1 +WUF sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +WUF const_18 CMA C3A C4A CHB 0.000 0.0 1 +WUF sp2_sp3_8 C2A C3A CMA H5 150.000 20.0 6 +WUF const_19 CHB C4A NA C1A 180.000 0.0 1 +WUF sp3_sp3_2 C2A CAA CBA CGA 180.000 10.0 3 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +WUF plan-22 FE 0.060 +WUF plan-22 ND 0.060 +WUF plan-22 C1D 0.060 +WUF plan-22 C4D 0.060 +WUF plan-23 FE 0.060 +WUF plan-23 NC 0.060 +WUF plan-23 C4C 0.060 +WUF plan-23 C1C 0.060 +WUF plan-24 FE 0.060 +WUF plan-24 NA 0.060 +WUF plan-24 C1A 0.060 +WUF plan-24 C4A 0.060 +WUF plan-25 FE 0.060 +WUF plan-25 NB 0.060 +WUF plan-25 C4B 0.060 +WUF plan-25 C1B 0.060 WUF plan-1 C1B 0.020 WUF plan-1 C2B 0.020 WUF plan-1 C3B 0.020 @@ -716,14 +708,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WUF acedrg 290 "dictionary generator" -WUF acedrg_database 12 "data source" -WUF rdkit 2019.09.1 "Chemoinformatics tool" -WUF servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WUF servalcat 0.4.62 'optimization tool' +WUF acedrg 311 'dictionary generator' +WUF 'acedrg_database' 12 'data source' +WUF rdkit 2019.09.1 'Chemoinformatics tool' +WUF servalcat 0.4.93 'optimization tool' +WUF metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WUP.cif b/w/WUP.cif index 134701863d..11f036cde1 100644 --- a/w/WUP.cif +++ b/w/WUP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WUP WUP "5,15-Diphenylporphyrin containing FE" NON-POLYMER 56 36 . data_comp_WUP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,63 +20,63 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WUP FE FE FE FE 2.00 66.097 -55.244 -8.585 -WUP C32 C32 C CR16 0 71.091 -52.608 -10.193 -WUP C31 C31 C CR16 0 72.318 -51.966 -10.223 -WUP C30 C30 C CR16 0 72.961 -51.646 -9.050 -WUP C29 C29 C CR16 0 72.383 -51.967 -7.843 -WUP C28 C28 C CR16 0 71.156 -52.609 -7.806 -WUP C21 C21 C CR6 0 70.496 -52.938 -8.982 -WUP C18 C18 C C 0 69.167 -53.635 -8.948 -WUP C8 C8 C CR5 0 68.027 -52.793 -8.872 -WUP C7 C7 C CR15 0 67.954 -51.411 -9.013 -WUP C6 C6 C CR15 0 66.670 -51.049 -8.859 -WUP N2 N2 N NRD5 -1 66.763 -53.264 -8.632 -WUP C5 C5 C CR5 0 65.943 -52.178 -8.621 -WUP C19 C19 C C1 0 64.528 -52.214 -8.408 -WUP C4 C4 C CR5 0 63.689 -53.364 -8.262 -WUP N1 N1 N NRD5 0 64.106 -54.656 -8.348 -WUP C3 C3 C CR15 0 62.349 -53.328 -8.007 -WUP C2 C2 C CR15 0 61.909 -54.595 -7.936 -WUP C12 C12 C CR5 0 69.202 -55.053 -8.989 -WUP C11 C11 C CR15 0 70.298 -55.895 -9.154 -WUP C10 C10 C CR15 0 69.853 -57.161 -9.125 -WUP N3 N3 N NRD5 0 68.084 -55.833 -8.858 -WUP C9 C9 C CR5 0 68.501 -57.125 -8.947 -WUP C17 C17 C C1 0 67.654 -58.274 -8.858 -WUP C16 C16 C CR5 0 66.243 -58.311 -8.630 -WUP C15 C15 C CR15 0 65.511 -59.447 -8.447 -WUP C14 C14 C CR15 0 64.232 -59.087 -8.254 -WUP N4 N4 N NRD5 -1 65.431 -57.223 -8.543 -WUP C13 C13 C CR5 0 64.167 -57.698 -8.312 -WUP C20 C20 C C 0 63.033 -56.855 -8.171 -WUP C1 C1 C CR5 0 62.997 -55.437 -8.148 -WUP C22 C22 C CR6 0 61.710 -57.552 -8.042 -WUP C27 C27 C CR16 0 61.206 -57.891 -6.794 -WUP C26 C26 C CR16 0 59.985 -58.534 -6.678 -WUP C25 C25 C CR16 0 59.258 -58.845 -7.803 -WUP C24 C24 C CR16 0 59.745 -58.516 -9.047 -WUP C23 C23 C CR16 0 60.965 -57.873 -9.169 -WUP H1 H1 H H 0 70.657 -52.824 -11.000 -WUP H2 H2 H H 0 72.712 -51.747 -11.051 -WUP H3 H3 H H 0 73.796 -51.208 -9.073 -WUP H4 H4 H H 0 72.822 -51.748 -7.038 -WUP H5 H5 H H 0 70.767 -52.826 -6.976 -WUP H6 H6 H H 0 68.677 -50.830 -9.185 -WUP H7 H7 H H 0 66.341 -50.166 -8.906 -WUP H8 H8 H H 0 64.092 -51.373 -8.367 -WUP H9 H9 H H 0 61.816 -52.558 -7.900 -WUP H10 H10 H H 0 61.021 -54.864 -7.771 -WUP H11 H11 H H 0 71.195 -55.626 -9.267 -WUP H12 H12 H H 0 70.389 -57.932 -9.215 -WUP H13 H13 H H 0 68.084 -59.115 -8.939 -WUP H14 H14 H H 0 65.835 -60.333 -8.455 -WUP H15 H15 H H 0 63.509 -59.673 -8.105 -WUP H16 H16 H H 0 61.699 -57.681 -6.019 -WUP H17 H17 H H 0 59.653 -58.759 -5.825 -WUP H18 H18 H H 0 58.426 -59.284 -7.722 -WUP H19 H19 H H 0 59.247 -58.729 -9.819 -WUP H20 H20 H H 0 61.292 -57.650 -10.024 +WUP FE FE FE FE 2.00 66.076 -55.254 -8.537 +WUP C32 C32 C CR16 0 71.295 -53.021 -10.214 +WUP C31 C31 C CR16 0 72.499 -52.360 -10.384 +WUP C30 C30 C CR16 0 73.004 -51.571 -9.379 +WUP C29 C29 C CR16 0 72.300 -51.427 -8.208 +WUP C28 C28 C CR16 0 71.095 -52.086 -8.033 +WUP C21 C21 C CR6 0 70.534 -52.843 -9.060 +WUP C18 C18 C C 0 69.239 -53.591 -8.842 +WUP C8 C8 C CR5 0 68.076 -52.785 -8.570 +WUP C7 C7 C CR15 0 67.962 -51.392 -8.513 +WUP C6 C6 C CR15 0 66.687 -51.085 -8.243 +WUP N2 N2 N NRD5 -1 66.819 -53.307 -8.350 +WUP C5 C5 C CR5 0 65.993 -52.248 -8.128 +WUP C19 C19 C C1 0 64.590 -52.310 -7.862 +WUP C4 C4 C CR5 0 63.727 -53.450 -7.857 +WUP N1 N1 N NRD5 1 64.100 -54.743 -8.062 +WUP C3 C3 C CR15 0 62.381 -53.377 -7.681 +WUP C2 C2 C CR15 0 61.889 -54.620 -7.754 +WUP C12 C12 C CR5 0 69.209 -55.018 -9.042 +WUP C11 C11 C CR15 0 70.264 -55.893 -9.308 +WUP C10 C10 C CR15 0 69.771 -57.134 -9.400 +WUP N3 N3 N NRD5 1 68.061 -55.776 -8.955 +WUP C9 C9 C CR5 0 68.431 -57.066 -9.184 +WUP C17 C17 C C1 0 67.565 -58.204 -9.197 +WUP C16 C16 C CR5 0 66.165 -58.268 -8.914 +WUP C15 C15 C CR15 0 65.458 -59.427 -8.855 +WUP C14 C14 C CR15 0 64.189 -59.119 -8.561 +WUP N4 N4 N NRD5 -1 65.346 -57.210 -8.664 +WUP C13 C13 C CR5 0 64.083 -57.729 -8.472 +WUP C20 C20 C C 0 62.929 -56.932 -8.145 +WUP C1 C1 C CR5 0 62.952 -55.502 -7.973 +WUP C22 C22 C CR6 0 61.572 -57.597 -8.117 +WUP C27 C27 C CR16 0 60.791 -57.567 -6.964 +WUP C26 C26 C CR16 0 59.564 -58.207 -6.915 +WUP C25 C25 C CR16 0 59.129 -58.952 -7.984 +WUP C24 C24 C CR16 0 59.911 -59.047 -9.110 +WUP C23 C23 C CR16 0 61.139 -58.409 -9.163 +WUP H1 H1 H H 0 70.952 -53.546 -10.917 +WUP H2 H2 H H 0 72.980 -52.461 -11.189 +WUP H3 H3 H H 0 73.831 -51.130 -9.493 +WUP H4 H4 H H 0 72.644 -50.887 -7.516 +WUP H5 H5 H H 0 70.615 -51.968 -7.231 +WUP H6 H6 H H 0 68.659 -50.771 -8.635 +WUP H7 H7 H H 0 66.343 -50.212 -8.145 +WUP H8 H8 H H 0 64.174 -51.482 -7.661 +WUP H9 H9 H H 0 61.875 -52.596 -7.529 +WUP H10 H10 H H 0 60.982 -54.854 -7.659 +WUP H11 H11 H H 0 71.169 -55.656 -9.411 +WUP H12 H12 H H 0 70.274 -57.912 -9.577 +WUP H13 H13 H H 0 67.975 -59.028 -9.425 +WUP H14 H14 H H 0 65.795 -60.299 -8.981 +WUP H15 H15 H H 0 63.485 -59.736 -8.460 +WUP H16 H16 H H 0 61.071 -57.046 -6.230 +WUP H17 H17 H H 0 59.030 -58.139 -6.141 +WUP H18 H18 H H 0 58.298 -59.396 -7.945 +WUP H19 H19 H H 0 59.615 -59.558 -9.845 +WUP H20 H20 H H 0 61.658 -58.470 -9.947 loop_ _chem_comp_acedrg.comp_id @@ -150,10 +149,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WUP N3 FE SING n 2.04 0.09 2.04 0.09 -WUP N4 FE SING n 2.04 0.09 2.04 0.09 -WUP FE N2 SING n 2.04 0.09 2.04 0.09 -WUP FE N1 SING n 2.04 0.09 2.04 0.09 +WUP N3 FE SINGLE n 2.04 0.09 2.04 0.09 +WUP N4 FE SINGLE n 2.04 0.09 2.04 0.09 +WUP FE N2 SINGLE n 2.04 0.09 2.04 0.09 +WUP FE N1 SINGLE n 2.04 0.09 2.04 0.09 WUP C32 C31 DOUBLE y 1.385 0.0100 1.385 0.0100 WUP C31 C30 SINGLE y 1.376 0.0151 1.376 0.0151 WUP C32 C21 SINGLE y 1.388 0.0127 1.388 0.0127 @@ -224,112 +223,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WUP C31 C32 C21 120.559 1.50 -WUP C31 C32 H1 119.724 1.50 -WUP C21 C32 H1 119.717 1.50 -WUP C32 C31 C30 120.230 1.50 -WUP C32 C31 H2 119.830 1.50 -WUP C30 C31 H2 119.940 1.50 -WUP C31 C30 C29 119.922 1.50 -WUP C31 C30 H3 120.039 1.50 -WUP C29 C30 H3 120.039 1.50 -WUP C30 C29 C28 120.230 1.50 -WUP C30 C29 H4 119.940 1.50 -WUP C28 C29 H4 119.830 1.50 -WUP C21 C28 C29 120.559 1.50 -WUP C21 C28 H5 119.717 1.50 -WUP C29 C28 H5 119.724 1.50 -WUP C32 C21 C18 120.750 1.50 -WUP C32 C21 C28 118.500 1.50 -WUP C18 C21 C28 120.750 1.50 -WUP C21 C18 C12 116.754 3.00 -WUP C21 C18 C8 116.754 3.00 -WUP C12 C18 C8 126.493 3.00 -WUP C18 C8 C7 128.983 3.00 -WUP C18 C8 N2 122.611 3.00 -WUP C7 C8 N2 108.406 1.50 -WUP C8 C7 C6 108.413 3.00 -WUP C8 C7 H6 125.330 3.00 -WUP C6 C7 H6 126.258 1.50 -WUP C7 C6 C5 107.995 3.00 -WUP C7 C6 H7 125.406 1.50 -WUP C5 C6 H7 126.598 1.50 -WUP C8 N2 C5 106.135 1.50 -WUP N2 C5 C6 109.051 2.03 -WUP N2 C5 C19 122.380 3.00 -WUP C6 C5 C19 128.569 3.00 -WUP C5 C19 C4 124.237 3.00 -WUP C5 C19 H8 117.882 3.00 -WUP C4 C19 H8 117.882 3.00 -WUP N1 C4 C19 122.380 3.00 -WUP N1 C4 C3 109.051 2.03 -WUP C19 C4 C3 128.569 3.00 -WUP C1 N1 C4 106.135 1.50 -WUP C4 C3 C2 107.995 3.00 -WUP C4 C3 H9 126.598 1.50 -WUP C2 C3 H9 125.406 1.50 -WUP C1 C2 C3 108.413 3.00 -WUP C1 C2 H10 125.330 3.00 -WUP C3 C2 H10 126.258 1.50 -WUP C11 C12 C18 128.983 3.00 -WUP C11 C12 N3 108.406 1.50 -WUP C18 C12 N3 122.611 3.00 -WUP C10 C11 C12 108.413 3.00 -WUP C10 C11 H11 126.258 1.50 -WUP C12 C11 H11 125.330 3.00 -WUP C11 C10 C9 107.995 3.00 -WUP C11 C10 H12 125.406 1.50 -WUP C9 C10 H12 126.598 1.50 -WUP C12 N3 C9 106.135 1.50 -WUP C10 C9 C17 128.569 3.00 -WUP C10 C9 N3 109.051 2.03 -WUP C17 C9 N3 122.380 3.00 -WUP C9 C17 C16 124.237 3.00 -WUP C9 C17 H13 117.882 3.00 -WUP C16 C17 H13 117.882 3.00 -WUP C17 C16 C15 128.569 3.00 -WUP C17 C16 N4 122.380 3.00 -WUP C15 C16 N4 109.051 2.03 -WUP C16 C15 C14 107.995 3.00 -WUP C16 C15 H14 126.598 1.50 -WUP C14 C15 H14 125.406 1.50 -WUP C15 C14 C13 108.413 3.00 -WUP C15 C14 H15 126.258 1.50 -WUP C13 C14 H15 125.330 3.00 -WUP C16 N4 C13 106.135 1.50 -WUP N4 C13 C14 108.406 1.50 -WUP N4 C13 C20 122.611 3.00 -WUP C14 C13 C20 128.983 3.00 -WUP C13 C20 C22 116.754 3.00 -WUP C13 C20 C1 126.493 3.00 -WUP C22 C20 C1 116.754 3.00 -WUP C20 C1 N1 122.611 3.00 -WUP C20 C1 C2 128.983 3.00 -WUP N1 C1 C2 108.406 1.50 -WUP C23 C22 C20 120.750 1.50 -WUP C23 C22 C27 118.500 1.50 -WUP C20 C22 C27 120.750 1.50 -WUP C22 C27 C26 120.559 1.50 -WUP C22 C27 H16 119.717 1.50 -WUP C26 C27 H16 119.724 1.50 -WUP C25 C26 C27 120.230 1.50 -WUP C25 C26 H17 119.940 1.50 -WUP C27 C26 H17 119.830 1.50 -WUP C24 C25 C26 119.922 1.50 -WUP C24 C25 H18 120.039 1.50 -WUP C26 C25 H18 120.039 1.50 -WUP C23 C24 C25 120.230 1.50 -WUP C23 C24 H19 119.830 1.50 -WUP C25 C24 H19 119.940 1.50 -WUP C24 C23 C22 120.559 1.50 -WUP C24 C23 H20 119.724 1.50 -WUP C22 C23 H20 119.717 1.50 -WUP N4 FE N1 90.0 5.0 -WUP N4 FE N2 180.0 5.0 -WUP N4 FE N3 90.0 5.0 -WUP N1 FE N2 90.0 5.0 -WUP N1 FE N3 180.0 5.0 -WUP N2 FE N3 90.0 5.0 +WUP FE N3 C12 126.9325 5.0 +WUP FE N3 C9 126.9325 5.0 +WUP FE N4 C16 126.9325 5.0 +WUP FE N4 C13 126.9325 5.0 +WUP FE N2 C8 126.9325 5.0 +WUP FE N2 C5 126.9325 5.0 +WUP FE N1 C1 126.9325 5.0 +WUP FE N1 C4 126.9325 5.0 +WUP C31 C32 C21 120.559 1.50 +WUP C31 C32 H1 119.724 1.50 +WUP C21 C32 H1 119.717 1.50 +WUP C32 C31 C30 120.230 1.50 +WUP C32 C31 H2 119.830 1.50 +WUP C30 C31 H2 119.940 1.50 +WUP C31 C30 C29 119.922 1.50 +WUP C31 C30 H3 120.039 1.50 +WUP C29 C30 H3 120.039 1.50 +WUP C30 C29 C28 120.230 1.50 +WUP C30 C29 H4 119.940 1.50 +WUP C28 C29 H4 119.830 1.50 +WUP C21 C28 C29 120.559 1.50 +WUP C21 C28 H5 119.717 1.50 +WUP C29 C28 H5 119.724 1.50 +WUP C32 C21 C18 120.750 1.50 +WUP C32 C21 C28 118.500 1.50 +WUP C18 C21 C28 120.750 1.50 +WUP C21 C18 C12 116.754 3.00 +WUP C21 C18 C8 116.754 3.00 +WUP C12 C18 C8 126.493 3.00 +WUP C18 C8 C7 128.983 3.00 +WUP C18 C8 N2 122.611 3.00 +WUP C7 C8 N2 108.406 1.50 +WUP C8 C7 C6 108.413 3.00 +WUP C8 C7 H6 125.330 3.00 +WUP C6 C7 H6 126.258 1.50 +WUP C7 C6 C5 107.995 3.00 +WUP C7 C6 H7 125.406 1.50 +WUP C5 C6 H7 126.598 1.50 +WUP C8 N2 C5 106.135 1.50 +WUP N2 C5 C6 109.051 2.03 +WUP N2 C5 C19 122.380 3.00 +WUP C6 C5 C19 128.569 3.00 +WUP C5 C19 C4 124.237 3.00 +WUP C5 C19 H8 117.882 3.00 +WUP C4 C19 H8 117.882 3.00 +WUP N1 C4 C19 122.380 3.00 +WUP N1 C4 C3 109.051 2.03 +WUP C19 C4 C3 128.569 3.00 +WUP C1 N1 C4 106.135 1.50 +WUP C4 C3 C2 107.995 3.00 +WUP C4 C3 H9 126.598 1.50 +WUP C2 C3 H9 125.406 1.50 +WUP C1 C2 C3 108.413 3.00 +WUP C1 C2 H10 125.330 3.00 +WUP C3 C2 H10 126.258 1.50 +WUP C11 C12 C18 128.983 3.00 +WUP C11 C12 N3 108.406 1.50 +WUP C18 C12 N3 122.611 3.00 +WUP C10 C11 C12 108.413 3.00 +WUP C10 C11 H11 126.258 1.50 +WUP C12 C11 H11 125.330 3.00 +WUP C11 C10 C9 107.995 3.00 +WUP C11 C10 H12 125.406 1.50 +WUP C9 C10 H12 126.598 1.50 +WUP C12 N3 C9 106.135 1.50 +WUP C10 C9 C17 128.569 3.00 +WUP C10 C9 N3 109.051 2.03 +WUP C17 C9 N3 122.380 3.00 +WUP C9 C17 C16 124.237 3.00 +WUP C9 C17 H13 117.882 3.00 +WUP C16 C17 H13 117.882 3.00 +WUP C17 C16 C15 128.569 3.00 +WUP C17 C16 N4 122.380 3.00 +WUP C15 C16 N4 109.051 2.03 +WUP C16 C15 C14 107.995 3.00 +WUP C16 C15 H14 126.598 1.50 +WUP C14 C15 H14 125.406 1.50 +WUP C15 C14 C13 108.413 3.00 +WUP C15 C14 H15 126.258 1.50 +WUP C13 C14 H15 125.330 3.00 +WUP C16 N4 C13 106.135 1.50 +WUP N4 C13 C14 108.406 1.50 +WUP N4 C13 C20 122.611 3.00 +WUP C14 C13 C20 128.983 3.00 +WUP C13 C20 C22 116.754 3.00 +WUP C13 C20 C1 126.493 3.00 +WUP C22 C20 C1 116.754 3.00 +WUP C20 C1 N1 122.611 3.00 +WUP C20 C1 C2 128.983 3.00 +WUP N1 C1 C2 108.406 1.50 +WUP C23 C22 C20 120.750 1.50 +WUP C23 C22 C27 118.500 1.50 +WUP C20 C22 C27 120.750 1.50 +WUP C22 C27 C26 120.559 1.50 +WUP C22 C27 H16 119.717 1.50 +WUP C26 C27 H16 119.724 1.50 +WUP C25 C26 C27 120.230 1.50 +WUP C25 C26 H17 119.940 1.50 +WUP C27 C26 H17 119.830 1.50 +WUP C24 C25 C26 119.922 1.50 +WUP C24 C25 H18 120.039 1.50 +WUP C26 C25 H18 120.039 1.50 +WUP C23 C24 C25 120.230 1.50 +WUP C23 C24 H19 119.830 1.50 +WUP C25 C24 H19 119.940 1.50 +WUP C24 C23 C22 120.559 1.50 +WUP C24 C23 H20 119.724 1.50 +WUP C22 C23 H20 119.717 1.50 +WUP N4 FE N1 89.77 6.92 +WUP N4 FE N2 172.48 12.51 +WUP N4 FE N3 89.77 6.92 +WUP N1 FE N2 89.77 6.92 +WUP N1 FE N3 172.48 12.51 +WUP N2 FE N3 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -341,88 +348,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WUP const_41 C30 C31 C32 C21 0.000 0.0 1 -WUP const_44 H2 C31 C32 H1 0.000 0.0 1 -WUP const_95 C28 C21 C32 C31 0.000 0.0 1 -WUP const_98 C18 C21 C32 H1 0.000 0.0 1 -WUP const_93 C6 C5 N2 C8 0.000 0.0 1 -WUP sp2_sp2_141 C4 C19 C5 C6 180.000 5.0 2 -WUP sp2_sp2_144 H8 C19 C5 N2 180.000 5.0 2 -WUP sp2_sp2_145 C5 C19 C4 C3 180.000 5.0 2 -WUP sp2_sp2_148 H8 C19 C4 N1 180.000 5.0 2 -WUP const_29 C3 C4 N1 C1 0.000 0.0 1 -WUP const_149 C2 C3 C4 N1 0.000 0.0 1 -WUP const_152 H9 C3 C4 C19 0.000 0.0 1 -WUP const_31 C2 C1 N1 C4 0.000 0.0 1 -WUP const_37 C1 C2 C3 C4 0.000 0.0 1 -WUP const_40 H10 C2 C3 H9 0.000 0.0 1 -WUP const_33 N1 C1 C2 C3 0.000 0.0 1 -WUP const_36 C20 C1 C2 H10 0.000 0.0 1 -WUP const_sp2_sp2_1 C10 C11 C12 N3 0.000 0.0 1 -WUP const_sp2_sp2_4 H11 C11 C12 C18 0.000 0.0 1 -WUP const_107 C11 C12 N3 C9 0.000 0.0 1 -WUP const_sp2_sp2_5 C9 C10 C11 C12 0.000 0.0 1 -WUP const_sp2_sp2_8 H12 C10 C11 H11 0.000 0.0 1 -WUP const_sp2_sp2_9 C11 C10 C9 N3 0.000 0.0 1 -WUP const_12 H12 C10 C9 C17 0.000 0.0 1 -WUP const_45 C29 C30 C31 C32 0.000 0.0 1 -WUP const_48 H3 C30 C31 H2 0.000 0.0 1 -WUP const_13 C10 C9 N3 C12 0.000 0.0 1 -WUP sp2_sp2_109 C16 C17 C9 C10 180.000 5.0 2 -WUP sp2_sp2_112 H13 C17 C9 N3 180.000 5.0 2 -WUP sp2_sp2_113 C15 C16 C17 C9 180.000 5.0 2 -WUP sp2_sp2_116 N4 C16 C17 H13 180.000 5.0 2 -WUP const_15 C14 C15 C16 N4 0.000 0.0 1 -WUP const_18 H14 C15 C16 C17 0.000 0.0 1 -WUP const_121 C15 C16 N4 C13 0.000 0.0 1 -WUP const_19 C13 C14 C15 C16 0.000 0.0 1 -WUP const_22 H15 C14 C15 H14 0.000 0.0 1 -WUP const_23 N4 C13 C14 C15 0.000 0.0 1 -WUP const_26 C20 C13 C14 H15 0.000 0.0 1 -WUP const_27 C14 C13 N4 C16 0.000 0.0 1 -WUP sp2_sp2_125 C14 C13 C20 C22 180.000 5.0 2 -WUP sp2_sp2_128 N4 C13 C20 C1 180.000 5.0 2 -WUP sp2_sp2_133 C2 C1 C20 C13 180.000 5.0 2 -WUP sp2_sp2_136 N1 C1 C20 C22 180.000 5.0 2 -WUP sp2_sp2_129 C13 C20 C22 C23 180.000 5.0 2 -WUP sp2_sp2_132 C1 C20 C22 C27 180.000 5.0 2 -WUP const_49 C28 C29 C30 C31 0.000 0.0 1 -WUP const_52 H4 C29 C30 H3 0.000 0.0 1 -WUP const_137 C23 C22 C27 C26 0.000 0.0 1 -WUP const_140 C20 C22 C27 H16 0.000 0.0 1 -WUP const_61 C27 C22 C23 C24 0.000 0.0 1 -WUP const_64 C20 C22 C23 H20 0.000 0.0 1 -WUP const_77 C25 C26 C27 C22 0.000 0.0 1 -WUP const_80 H17 C26 C27 H16 0.000 0.0 1 -WUP const_73 C24 C25 C26 C27 0.000 0.0 1 -WUP const_76 H18 C25 C26 H17 0.000 0.0 1 -WUP const_69 C23 C24 C25 C26 0.000 0.0 1 -WUP const_72 H19 C24 C25 H18 0.000 0.0 1 -WUP const_65 C22 C23 C24 C25 0.000 0.0 1 -WUP const_68 H20 C23 C24 H19 0.000 0.0 1 -WUP const_53 C21 C28 C29 C30 0.000 0.0 1 -WUP const_56 H5 C28 C29 H4 0.000 0.0 1 -WUP const_57 C32 C21 C28 C29 0.000 0.0 1 -WUP const_60 C18 C21 C28 H5 0.000 0.0 1 -WUP sp2_sp2_99 C12 C18 C21 C32 180.000 5.0 2 -WUP sp2_sp2_102 C8 C18 C21 C28 180.000 5.0 2 -WUP sp2_sp2_103 C11 C12 C18 C21 180.000 5.0 2 -WUP sp2_sp2_106 N3 C12 C18 C8 180.000 5.0 2 -WUP sp2_sp2_117 C21 C18 C8 C7 180.000 5.0 2 -WUP sp2_sp2_120 C12 C18 C8 N2 180.000 5.0 2 -WUP const_123 C7 C8 N2 C5 0.000 0.0 1 -WUP const_81 C6 C7 C8 N2 0.000 0.0 1 -WUP const_84 H6 C7 C8 C18 0.000 0.0 1 -WUP const_85 C5 C6 C7 C8 0.000 0.0 1 -WUP const_88 H7 C6 C7 H6 0.000 0.0 1 -WUP const_89 N2 C5 C6 C7 0.000 0.0 1 -WUP const_92 C19 C5 C6 H7 0.000 0.0 1 +WUP const_0 C30 C31 C32 C21 0.000 0.0 1 +WUP const_1 C18 C21 C32 C31 180.000 0.0 1 +WUP const_2 C19 C5 N2 C8 180.000 0.0 1 +WUP sp2_sp2_1 C4 C19 C5 N2 0.000 5.0 2 +WUP sp2_sp2_2 C5 C19 C4 N1 0.000 5.0 2 +WUP const_3 C19 C4 N1 C1 180.000 0.0 1 +WUP const_4 C2 C3 C4 C19 180.000 0.0 1 +WUP const_5 C20 C1 N1 C4 180.000 0.0 1 +WUP const_6 C1 C2 C3 C4 0.000 0.0 1 +WUP const_7 C20 C1 C2 C3 180.000 0.0 1 +WUP const_8 C10 C11 C12 C18 180.000 0.0 1 +WUP const_9 C18 C12 N3 C9 180.000 0.0 1 +WUP const_10 C9 C10 C11 C12 0.000 0.0 1 +WUP const_11 C11 C10 C9 C17 180.000 0.0 1 +WUP const_12 C29 C30 C31 C32 0.000 0.0 1 +WUP const_13 C17 C9 N3 C12 180.000 0.0 1 +WUP sp2_sp2_3 C16 C17 C9 C10 180.000 5.0 2 +WUP sp2_sp2_4 C15 C16 C17 C9 180.000 5.0 2 +WUP const_14 C14 C15 C16 C17 180.000 0.0 1 +WUP const_15 C17 C16 N4 C13 180.000 0.0 1 +WUP const_16 C13 C14 C15 C16 0.000 0.0 1 +WUP const_17 C20 C13 C14 C15 180.000 0.0 1 +WUP const_18 C20 C13 N4 C16 180.000 0.0 1 +WUP sp2_sp2_5 N4 C13 C20 C22 0.000 5.0 2 +WUP sp2_sp2_6 N1 C1 C20 C13 0.000 5.0 2 +WUP sp2_sp2_7 C13 C20 C22 C23 180.000 5.0 2 +WUP const_19 C28 C29 C30 C31 0.000 0.0 1 +WUP const_20 C20 C22 C27 C26 180.000 0.0 1 +WUP const_21 C20 C22 C23 C24 180.000 0.0 1 +WUP const_22 C25 C26 C27 C22 0.000 0.0 1 +WUP const_23 C24 C25 C26 C27 0.000 0.0 1 +WUP const_24 C23 C24 C25 C26 0.000 0.0 1 +WUP const_25 C22 C23 C24 C25 0.000 0.0 1 +WUP const_26 C21 C28 C29 C30 0.000 0.0 1 +WUP const_27 C18 C21 C28 C29 180.000 0.0 1 +WUP sp2_sp2_8 C12 C18 C21 C32 180.000 5.0 2 +WUP sp2_sp2_9 C11 C12 C18 C21 180.000 5.0 2 +WUP sp2_sp2_10 C21 C18 C8 C7 180.000 5.0 2 +WUP const_28 C18 C8 N2 C5 180.000 0.0 1 +WUP const_29 C6 C7 C8 C18 180.000 0.0 1 +WUP const_30 C5 C6 C7 C8 0.000 0.0 1 +WUP const_31 C19 C5 C6 C7 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +WUP plan-11 FE 0.060 +WUP plan-11 N3 0.060 +WUP plan-11 C12 0.060 +WUP plan-11 C9 0.060 +WUP plan-12 FE 0.060 +WUP plan-12 N4 0.060 +WUP plan-12 C16 0.060 +WUP plan-12 C13 0.060 +WUP plan-13 FE 0.060 +WUP plan-13 N2 0.060 +WUP plan-13 C8 0.060 +WUP plan-13 C5 0.060 +WUP plan-14 FE 0.060 +WUP plan-14 N1 0.060 +WUP plan-14 C1 0.060 +WUP plan-14 C4 0.060 WUP plan-1 C18 0.020 WUP plan-1 C21 0.020 WUP plan-1 C28 0.020 @@ -543,14 +532,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WUP acedrg 290 "dictionary generator" -WUP acedrg_database 12 "data source" -WUP rdkit 2019.09.1 "Chemoinformatics tool" -WUP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WUP servalcat 0.4.62 'optimization tool' +WUP acedrg 311 'dictionary generator' +WUP 'acedrg_database' 12 'data source' +WUP rdkit 2019.09.1 'Chemoinformatics tool' +WUP servalcat 0.4.93 'optimization tool' +WUP metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WVP.cif b/w/WVP.cif index 39b16dca6f..21490f6e32 100644 --- a/w/WVP.cif +++ b/w/WVP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WVP WVP "5,15-Bisethynyl-10,20-diphenylporphyrin containing FE" NON-POLYMER 60 40 . data_comp_WVP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,67 +20,67 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WVP FE FE FE FE 2.00 37.455 -39.644 -4.228 -WVP CAF CAF C CR15 0 36.279 -43.168 -2.344 -WVP CAG CAG C CR15 0 37.074 -42.683 -1.377 -WVP CAH CAH C CR5 0 37.869 -41.693 -1.935 -WVP NAI NAI N NRD5 0 37.541 -41.577 -3.259 -WVP CAE CAE C CR5 0 36.567 -42.493 -3.501 -WVP CAD CAD C C 0 35.954 -42.682 -4.814 -WVP CBB CBB C CSP 0 35.330 -43.943 -5.088 -WVP CBD CBD C CSP 0 34.787 -44.962 -5.345 -WVP CAW CAW C CR5 0 35.921 -41.682 -5.875 -WVP NAX NAX N NRD5 -1 35.941 -40.351 -5.622 -WVP CAV CAV C CR15 0 35.866 -41.889 -7.229 -WVP CAU CAU C CR15 0 35.847 -40.685 -7.827 -WVP CAT CAT C CR5 0 35.886 -39.722 -6.833 -WVP CAC CAC C C 0 35.887 -38.319 -6.959 -WVP CAZ CAZ C CR6 0 35.155 -37.743 -8.134 -WVP CBE CBE C CR16 0 35.822 -37.476 -9.323 -WVP CBF CBF C CR16 0 35.145 -36.943 -10.407 -WVP CBG CBG C CR16 0 33.800 -36.669 -10.316 -WVP CBH CBH C CR16 0 33.127 -36.926 -9.144 -WVP CBI CBI C CR16 0 33.798 -37.460 -8.057 -WVP CAR CAR C CR5 0 36.518 -37.404 -6.093 -WVP NAS NAS N NRD5 0 37.586 -37.755 -5.318 -WVP CAQ CAQ C CR15 0 36.222 -36.071 -5.854 -WVP CAP CAP C CR15 0 37.105 -35.614 -4.948 -WVP CAO CAO C CR5 0 37.941 -36.649 -4.624 -WVP CAB CAB C C 0 39.059 -36.634 -3.692 -WVP CBA CBA C CSP 0 39.941 -35.509 -3.784 -WVP CBC CBC C CSP 0 40.628 -34.548 -3.860 -WVP CAM CAM C CR5 0 39.330 -37.661 -2.688 -WVP NAN NAN N NRD5 -1 38.755 -38.894 -2.709 -WVP CAL CAL C CR15 0 40.164 -37.567 -1.607 -WVP CAK CAK C CR15 0 40.117 -38.735 -0.946 -WVP CAJ CAJ C CR5 0 39.239 -39.573 -1.622 -WVP CAA CAA C C 0 38.860 -40.903 -1.304 -WVP CAY CAY C CR6 0 39.582 -41.555 -0.161 -WVP CBJ CBJ C CR16 0 39.132 -41.395 1.144 -WVP CBK CBK C CR16 0 39.799 -41.994 2.199 -WVP CBL CBL C CR16 0 40.921 -42.754 1.966 -WVP CBM CBM C CR16 0 41.381 -42.919 0.680 -WVP CBN CBN C CR16 0 40.717 -42.323 -0.380 -WVP H1 H1 H H 0 35.640 -43.853 -2.235 -WVP H2 H2 H H 0 37.092 -42.965 -0.477 -WVP H3 H3 H H 0 34.445 -45.839 -5.447 -WVP H4 H4 H H 0 35.844 -42.722 -7.671 -WVP H5 H5 H H 0 35.809 -40.523 -8.755 -WVP H6 H6 H H 0 36.743 -37.662 -9.393 -WVP H7 H7 H H 0 35.608 -36.767 -11.209 -WVP H8 H8 H H 0 33.341 -36.305 -11.056 -WVP H9 H9 H H 0 32.205 -36.738 -9.081 -WVP H10 H10 H H 0 33.330 -37.633 -7.258 -WVP H11 H11 H H 0 35.527 -35.576 -6.255 -WVP H12 H12 H H 0 37.134 -34.736 -4.605 -WVP H13 H13 H H 0 41.292 -33.876 -3.921 -WVP H14 H14 H H 0 40.686 -36.821 -1.360 -WVP H15 H15 H H 0 40.595 -38.946 -0.161 -WVP H16 H16 H H 0 38.363 -40.877 1.312 -WVP H17 H17 H H 0 39.482 -41.880 3.080 -WVP H18 H18 H H 0 41.375 -43.161 2.687 -WVP H19 H19 H H 0 42.150 -43.440 0.518 -WVP H20 H20 H H 0 41.039 -42.441 -1.258 +WVP FE FE FE FE 2.00 37.100 -39.692 -3.931 +WVP CAF CAF C CR15 0 36.376 -43.553 -2.341 +WVP CAG CAG C CR15 0 37.467 -43.275 -1.621 +WVP CAH CAH C CR5 0 37.816 -41.946 -1.850 +WVP NAI NAI N NRD5 1 36.917 -41.433 -2.761 +WVP CAE CAE C CR5 0 36.011 -42.419 -3.017 +WVP CAD CAD C C 0 34.890 -42.316 -3.956 +WVP CBB CBB C CSP 0 33.890 -43.345 -3.862 +WVP CBD CBD C CSP 0 33.082 -44.208 -3.816 +WVP CAW CAW C CR5 0 34.763 -41.368 -5.068 +WVP NAX NAX N NRD5 -1 35.520 -40.246 -5.223 +WVP CAV CAV C CR15 0 33.875 -41.461 -6.106 +WVP CAU CAU C CR15 0 34.079 -40.420 -6.920 +WVP CAT CAT C CR5 0 35.080 -39.623 -6.373 +WVP CAC CAC C C 0 35.671 -38.418 -6.884 +WVP CAZ CAZ C CR6 0 35.295 -37.939 -8.267 +WVP CBE CBE C CR16 0 36.280 -37.560 -9.177 +WVP CBF CBF C CR16 0 35.945 -37.078 -10.432 +WVP CBG CBG C CR16 0 34.628 -36.880 -10.768 +WVP CBH CBH C CR16 0 33.642 -37.180 -9.861 +WVP CBI CBI C CR16 0 33.971 -37.664 -8.606 +WVP CAR CAR C CR5 0 36.437 -37.506 -6.083 +WVP NAS NAS N NRD5 1 37.126 -37.862 -4.945 +WVP CAQ CAQ C CR15 0 36.645 -36.145 -6.294 +WVP CAP CAP C CR15 0 37.426 -35.683 -5.313 +WVP CAO CAO C CR5 0 37.733 -36.732 -4.484 +WVP CAB CAB C C 0 38.573 -36.666 -3.282 +WVP CBA CBA C CSP 0 39.103 -35.373 -2.944 +WVP CBC CBC C CSP 0 39.543 -34.312 -2.659 +WVP CAM CAM C CR5 0 38.953 -37.776 -2.399 +WVP NAN NAN N NRD5 -1 38.523 -39.064 -2.536 +WVP CAL CAL C CR15 0 39.783 -37.691 -1.312 +WVP CAK CAK C CR15 0 39.880 -38.907 -0.768 +WVP CAJ CAJ C CR5 0 39.140 -39.796 -1.545 +WVP CAA CAA C C 0 38.916 -41.195 -1.303 +WVP CAY CAY C CR6 0 39.837 -41.885 -0.323 +WVP CBJ CBJ C CR16 0 39.346 -42.434 0.860 +WVP CBK CBK C CR16 0 40.197 -43.026 1.778 +WVP CBL CBL C CR16 0 41.555 -43.009 1.575 +WVP CBM CBM C CR16 0 42.067 -42.415 0.447 +WVP CBN CBN C CR16 0 41.221 -41.820 -0.474 +WVP H1 H1 H H 0 35.935 -44.386 -2.357 +WVP H2 H2 H H 0 37.912 -43.876 -1.050 +WVP H3 H3 H H 0 32.439 -44.904 -3.787 +WVP H4 H4 H H 0 33.242 -42.144 -6.249 +WVP H5 H5 H H 0 33.598 -40.241 -7.709 +WVP H6 H6 H H 0 37.186 -37.709 -8.966 +WVP H7 H7 H H 0 36.625 -36.874 -11.052 +WVP H8 H8 H H 0 34.402 -36.539 -11.619 +WVP H9 H9 H H 0 32.737 -37.045 -10.088 +WVP H10 H10 H H 0 33.284 -37.878 -7.999 +WVP H11 H11 H H 0 36.284 -35.632 -6.997 +WVP H12 H12 H H 0 37.712 -34.789 -5.225 +WVP H13 H13 H H 0 39.902 -33.462 -2.447 +WVP H14 H14 H H 0 40.213 -36.917 -0.987 +WVP H15 H15 H H 0 40.393 -39.128 -0.009 +WVP H16 H16 H H 0 38.415 -42.466 1.004 +WVP H17 H17 H H 0 39.842 -43.433 2.551 +WVP H18 H18 H H 0 42.134 -43.403 2.207 +WVP H19 H19 H H 0 42.999 -42.401 0.304 +WVP H20 H20 H H 0 41.583 -41.431 -1.251 loop_ _chem_comp_acedrg.comp_id @@ -158,10 +157,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WVP NAX FE SING n 2.04 0.09 2.04 0.09 -WVP NAS FE SING n 2.04 0.09 2.04 0.09 -WVP FE NAI SING n 2.04 0.09 2.04 0.09 -WVP FE NAN SING n 2.04 0.09 2.04 0.09 +WVP NAX FE SINGLE n 2.04 0.09 2.04 0.09 +WVP NAS FE SINGLE n 2.04 0.09 2.04 0.09 +WVP FE NAI SINGLE n 2.04 0.09 2.04 0.09 +WVP FE NAN SINGLE n 2.04 0.09 2.04 0.09 WVP CBF CBG SINGLE y 1.376 0.0130 1.376 0.0130 WVP CBE CBF DOUBLE y 1.385 0.0100 1.385 0.0100 WVP CBG CBH DOUBLE y 1.376 0.0151 1.376 0.0151 @@ -236,116 +235,124 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WVP CAE CAF CAG 107.995 3.00 -WVP CAE CAF H1 126.598 1.50 -WVP CAG CAF H1 125.406 1.50 -WVP CAF CAG CAH 108.413 3.00 -WVP CAF CAG H2 126.258 1.50 -WVP CAH CAG H2 125.330 3.00 -WVP NAI CAH CAG 108.406 1.50 -WVP NAI CAH CAA 122.611 3.00 -WVP CAG CAH CAA 128.983 3.00 -WVP CAE NAI CAH 106.135 1.50 -WVP CAD CAE NAI 122.201 3.00 -WVP CAD CAE CAF 128.749 3.00 -WVP NAI CAE CAF 109.051 2.03 -WVP CAW CAD CBB 117.915 3.00 -WVP CAW CAD CAE 124.170 3.00 -WVP CBB CAD CAE 117.915 3.00 -WVP CBD CBB CAD 177.794 1.50 -WVP CBB CBD H3 170.851 3.00 -WVP CAV CAW NAX 109.051 2.03 -WVP CAV CAW CAD 128.749 3.00 -WVP NAX CAW CAD 122.201 3.00 -WVP CAT NAX CAW 106.135 1.50 -WVP CAU CAV CAW 107.995 3.00 -WVP CAU CAV H4 125.406 1.50 -WVP CAW CAV H4 126.598 1.50 -WVP CAT CAU CAV 108.413 3.00 -WVP CAT CAU H5 125.330 3.00 -WVP CAV CAU H5 126.258 1.50 -WVP CAU CAT CAC 128.983 3.00 -WVP CAU CAT NAX 108.406 1.50 -WVP CAC CAT NAX 122.611 3.00 -WVP CAZ CAC CAT 116.754 3.00 -WVP CAZ CAC CAR 116.754 3.00 -WVP CAT CAC CAR 126.493 3.00 -WVP CBE CAZ CBI 118.500 1.50 -WVP CBE CAZ CAC 120.750 1.50 -WVP CBI CAZ CAC 120.750 1.50 -WVP CBF CBE CAZ 120.559 1.50 -WVP CBF CBE H6 119.724 1.50 -WVP CAZ CBE H6 119.717 1.50 -WVP CBG CBF CBE 120.230 1.50 -WVP CBG CBF H7 119.940 1.50 -WVP CBE CBF H7 119.830 1.50 -WVP CBF CBG CBH 119.922 1.50 -WVP CBF CBG H8 120.039 1.50 -WVP CBH CBG H8 120.039 1.50 -WVP CBG CBH CBI 120.230 1.50 -WVP CBG CBH H9 119.940 1.50 -WVP CBI CBH H9 119.830 1.50 -WVP CBH CBI CAZ 120.559 1.50 -WVP CBH CBI H10 119.724 1.50 -WVP CAZ CBI H10 119.717 1.50 -WVP CAC CAR CAQ 128.983 3.00 -WVP CAC CAR NAS 122.611 3.00 -WVP CAQ CAR NAS 108.406 1.50 -WVP CAR NAS CAO 106.135 1.50 -WVP CAR CAQ CAP 108.413 3.00 -WVP CAR CAQ H11 125.330 3.00 -WVP CAP CAQ H11 126.258 1.50 -WVP CAQ CAP CAO 107.995 3.00 -WVP CAQ CAP H12 125.406 1.50 -WVP CAO CAP H12 126.598 1.50 -WVP CAP CAO NAS 109.051 2.03 -WVP CAP CAO CAB 128.749 3.00 -WVP NAS CAO CAB 122.201 3.00 -WVP CAO CAB CBA 117.915 3.00 -WVP CAO CAB CAM 124.170 3.00 -WVP CBA CAB CAM 117.915 3.00 -WVP CAB CBA CBC 177.794 1.50 -WVP CBA CBC H13 170.851 3.00 -WVP CAB CAM NAN 122.201 3.00 -WVP CAB CAM CAL 128.749 3.00 -WVP NAN CAM CAL 109.051 2.03 -WVP CAM NAN CAJ 106.135 1.50 -WVP CAM CAL CAK 107.995 3.00 -WVP CAM CAL H14 126.598 1.50 -WVP CAK CAL H14 125.406 1.50 -WVP CAJ CAK CAL 108.413 3.00 -WVP CAJ CAK H15 125.330 3.00 -WVP CAL CAK H15 126.258 1.50 -WVP NAN CAJ CAA 122.611 3.00 -WVP NAN CAJ CAK 108.406 1.50 -WVP CAA CAJ CAK 128.983 3.00 -WVP CAH CAA CAJ 126.493 3.00 -WVP CAH CAA CAY 116.754 3.00 -WVP CAJ CAA CAY 116.754 3.00 -WVP CAA CAY CBN 120.750 1.50 -WVP CAA CAY CBJ 120.750 1.50 -WVP CBN CAY CBJ 118.500 1.50 -WVP CAY CBJ CBK 120.559 1.50 -WVP CAY CBJ H16 119.717 1.50 -WVP CBK CBJ H16 119.724 1.50 -WVP CBJ CBK CBL 120.230 1.50 -WVP CBJ CBK H17 119.830 1.50 -WVP CBL CBK H17 119.940 1.50 -WVP CBM CBL CBK 119.922 1.50 -WVP CBM CBL H18 120.039 1.50 -WVP CBK CBL H18 120.039 1.50 -WVP CBN CBM CBL 120.230 1.50 -WVP CBN CBM H19 119.830 1.50 -WVP CBL CBM H19 119.940 1.50 -WVP CAY CBN CBM 120.559 1.50 -WVP CAY CBN H20 119.717 1.50 -WVP CBM CBN H20 119.724 1.50 -WVP NAN FE NAI 90.0 5.0 -WVP NAN FE NAS 90.0 5.0 -WVP NAN FE NAX 180.0 5.0 -WVP NAI FE NAS 180.0 5.0 -WVP NAI FE NAX 90.0 5.0 -WVP NAS FE NAX 90.0 5.0 +WVP FE NAX CAT 126.9325 5.0 +WVP FE NAX CAW 126.9325 5.0 +WVP FE NAS CAR 126.9325 5.0 +WVP FE NAS CAO 126.9325 5.0 +WVP FE NAI CAE 126.9325 5.0 +WVP FE NAI CAH 126.9325 5.0 +WVP FE NAN CAM 126.9325 5.0 +WVP FE NAN CAJ 126.9325 5.0 +WVP CAE CAF CAG 107.995 3.00 +WVP CAE CAF H1 126.598 1.50 +WVP CAG CAF H1 125.406 1.50 +WVP CAF CAG CAH 108.413 3.00 +WVP CAF CAG H2 126.258 1.50 +WVP CAH CAG H2 125.330 3.00 +WVP NAI CAH CAG 108.406 1.50 +WVP NAI CAH CAA 122.611 3.00 +WVP CAG CAH CAA 128.983 3.00 +WVP CAE NAI CAH 106.135 1.50 +WVP CAD CAE NAI 122.201 3.00 +WVP CAD CAE CAF 128.749 3.00 +WVP NAI CAE CAF 109.051 2.03 +WVP CAW CAD CBB 117.915 3.00 +WVP CAW CAD CAE 124.170 3.00 +WVP CBB CAD CAE 117.915 3.00 +WVP CBD CBB CAD 180.000 3.00 +WVP CBB CBD H3 180.000 3.00 +WVP CAV CAW NAX 109.051 2.03 +WVP CAV CAW CAD 128.749 3.00 +WVP NAX CAW CAD 122.201 3.00 +WVP CAT NAX CAW 106.135 1.50 +WVP CAU CAV CAW 107.995 3.00 +WVP CAU CAV H4 125.406 1.50 +WVP CAW CAV H4 126.598 1.50 +WVP CAT CAU CAV 108.413 3.00 +WVP CAT CAU H5 125.330 3.00 +WVP CAV CAU H5 126.258 1.50 +WVP CAU CAT CAC 128.983 3.00 +WVP CAU CAT NAX 108.406 1.50 +WVP CAC CAT NAX 122.611 3.00 +WVP CAZ CAC CAT 116.754 3.00 +WVP CAZ CAC CAR 116.754 3.00 +WVP CAT CAC CAR 126.493 3.00 +WVP CBE CAZ CBI 118.500 1.50 +WVP CBE CAZ CAC 120.750 1.50 +WVP CBI CAZ CAC 120.750 1.50 +WVP CBF CBE CAZ 120.559 1.50 +WVP CBF CBE H6 119.724 1.50 +WVP CAZ CBE H6 119.717 1.50 +WVP CBG CBF CBE 120.230 1.50 +WVP CBG CBF H7 119.940 1.50 +WVP CBE CBF H7 119.830 1.50 +WVP CBF CBG CBH 119.922 1.50 +WVP CBF CBG H8 120.039 1.50 +WVP CBH CBG H8 120.039 1.50 +WVP CBG CBH CBI 120.230 1.50 +WVP CBG CBH H9 119.940 1.50 +WVP CBI CBH H9 119.830 1.50 +WVP CBH CBI CAZ 120.559 1.50 +WVP CBH CBI H10 119.724 1.50 +WVP CAZ CBI H10 119.717 1.50 +WVP CAC CAR CAQ 128.983 3.00 +WVP CAC CAR NAS 122.611 3.00 +WVP CAQ CAR NAS 108.406 1.50 +WVP CAR NAS CAO 106.135 1.50 +WVP CAR CAQ CAP 108.413 3.00 +WVP CAR CAQ H11 125.330 3.00 +WVP CAP CAQ H11 126.258 1.50 +WVP CAQ CAP CAO 107.995 3.00 +WVP CAQ CAP H12 125.406 1.50 +WVP CAO CAP H12 126.598 1.50 +WVP CAP CAO NAS 109.051 2.03 +WVP CAP CAO CAB 128.749 3.00 +WVP NAS CAO CAB 122.201 3.00 +WVP CAO CAB CBA 117.915 3.00 +WVP CAO CAB CAM 124.170 3.00 +WVP CBA CAB CAM 117.915 3.00 +WVP CAB CBA CBC 180.000 3.00 +WVP CBA CBC H13 180.000 3.00 +WVP CAB CAM NAN 122.201 3.00 +WVP CAB CAM CAL 128.749 3.00 +WVP NAN CAM CAL 109.051 2.03 +WVP CAM NAN CAJ 106.135 1.50 +WVP CAM CAL CAK 107.995 3.00 +WVP CAM CAL H14 126.598 1.50 +WVP CAK CAL H14 125.406 1.50 +WVP CAJ CAK CAL 108.413 3.00 +WVP CAJ CAK H15 125.330 3.00 +WVP CAL CAK H15 126.258 1.50 +WVP NAN CAJ CAA 122.611 3.00 +WVP NAN CAJ CAK 108.406 1.50 +WVP CAA CAJ CAK 128.983 3.00 +WVP CAH CAA CAJ 126.493 3.00 +WVP CAH CAA CAY 116.754 3.00 +WVP CAJ CAA CAY 116.754 3.00 +WVP CAA CAY CBN 120.750 1.50 +WVP CAA CAY CBJ 120.750 1.50 +WVP CBN CAY CBJ 118.500 1.50 +WVP CAY CBJ CBK 120.559 1.50 +WVP CAY CBJ H16 119.717 1.50 +WVP CBK CBJ H16 119.724 1.50 +WVP CBJ CBK CBL 120.230 1.50 +WVP CBJ CBK H17 119.830 1.50 +WVP CBL CBK H17 119.940 1.50 +WVP CBM CBL CBK 119.922 1.50 +WVP CBM CBL H18 120.039 1.50 +WVP CBK CBL H18 120.039 1.50 +WVP CBN CBM CBL 120.230 1.50 +WVP CBN CBM H19 119.830 1.50 +WVP CBL CBM H19 119.940 1.50 +WVP CAY CBN CBM 120.559 1.50 +WVP CAY CBN H20 119.717 1.50 +WVP CBM CBN H20 119.724 1.50 +WVP NAN FE NAI 89.77 6.92 +WVP NAN FE NAS 89.77 6.92 +WVP NAN FE NAX 172.48 12.51 +WVP NAI FE NAS 172.48 12.51 +WVP NAI FE NAX 89.77 6.92 +WVP NAS FE NAX 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -357,92 +364,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WVP const_133 CAE CAF CAG CAH 0.000 0.0 1 -WVP const_136 H1 CAF CAG H2 0.000 0.0 1 -WVP const_sp2_sp2_1 NAI CAE CAF CAG 0.000 0.0 1 -WVP const_sp2_sp2_4 CAD CAE CAF H1 0.000 0.0 1 -WVP const_43 CAT CAU CAV CAW 0.000 0.0 1 -WVP const_46 H5 CAU CAV H4 0.000 0.0 1 -WVP const_47 NAX CAT CAU CAV 0.000 0.0 1 -WVP const_50 CAC CAT CAU H5 0.000 0.0 1 -WVP sp2_sp2_101 CAZ CAC CAT CAU 180.000 5.0 2 -WVP sp2_sp2_104 CAR CAC CAT NAX 180.000 5.0 2 -WVP sp2_sp2_97 CAT CAC CAZ CBE 180.000 5.0 2 -WVP sp2_sp2_100 CAR CAC CAZ CBI 180.000 5.0 2 -WVP sp2_sp2_105 CAZ CAC CAR CAQ 180.000 5.0 2 -WVP sp2_sp2_108 CAT CAC CAR NAS 180.000 5.0 2 -WVP const_73 CBI CAZ CBE CBF 0.000 0.0 1 -WVP const_76 CAC CAZ CBE H6 0.000 0.0 1 -WVP const_93 CBE CAZ CBI CBH 0.000 0.0 1 -WVP const_96 CAC CAZ CBI H10 0.000 0.0 1 -WVP const_77 CAZ CBE CBF CBG 0.000 0.0 1 -WVP const_80 H6 CBE CBF H7 0.000 0.0 1 -WVP const_81 CBE CBF CBG CBH 0.000 0.0 1 -WVP const_84 H7 CBF CBG H8 0.000 0.0 1 -WVP const_85 CBF CBG CBH CBI 0.000 0.0 1 -WVP const_88 H8 CBG CBH H9 0.000 0.0 1 -WVP const_89 CBG CBH CBI CAZ 0.000 0.0 1 -WVP const_92 H9 CBH CBI H10 0.000 0.0 1 -WVP const_sp2_sp2_9 CAF CAG CAH NAI 0.000 0.0 1 -WVP const_12 H2 CAG CAH CAA 0.000 0.0 1 -WVP const_109 CAQ CAR NAS CAO 0.000 0.0 1 -WVP const_25 CAP CAQ CAR NAS 0.000 0.0 1 -WVP const_28 H11 CAQ CAR CAC 0.000 0.0 1 -WVP const_37 CAP CAO NAS CAR 0.000 0.0 1 -WVP const_29 CAO CAP CAQ CAR 0.000 0.0 1 -WVP const_32 H12 CAP CAQ H11 0.000 0.0 1 -WVP const_33 NAS CAO CAP CAQ 0.000 0.0 1 -WVP const_36 CAB CAO CAP H12 0.000 0.0 1 -WVP sp2_sp2_117 CAM CAB CAO CAP 180.000 5.0 2 -WVP sp2_sp2_120 CBA CAB CAO NAS 180.000 5.0 2 -WVP other_tor_4 CBC CBA CAB CAO 90.000 20.0 1 -WVP sp2_sp2_125 CAO CAB CAM CAL 180.000 5.0 2 -WVP sp2_sp2_128 CBA CAB CAM NAN 180.000 5.0 2 -WVP other_tor_6 CAB CBA CBC H13 180.000 20.0 1 -WVP const_13 CAL CAM NAN CAJ 0.000 0.0 1 -WVP const_129 CAK CAL CAM NAN 0.000 0.0 1 -WVP const_132 H14 CAL CAM CAB 0.000 0.0 1 -WVP const_15 CAK CAJ NAN CAM 0.000 0.0 1 -WVP const_sp2_sp2_7 CAG CAH NAI CAE 0.000 0.0 1 -WVP sp2_sp2_137 CAJ CAA CAH CAG 180.000 5.0 2 -WVP sp2_sp2_140 CAY CAA CAH NAI 180.000 5.0 2 -WVP const_21 CAJ CAK CAL CAM 0.000 0.0 1 -WVP const_24 H15 CAK CAL H14 0.000 0.0 1 -WVP const_17 NAN CAJ CAK CAL 0.000 0.0 1 -WVP const_20 CAA CAJ CAK H15 0.000 0.0 1 -WVP sp2_sp2_141 CAH CAA CAJ CAK 180.000 5.0 2 -WVP sp2_sp2_144 CAY CAA CAJ NAN 180.000 5.0 2 -WVP sp2_sp2_145 CAH CAA CAY CBN 180.000 5.0 2 -WVP sp2_sp2_148 CAJ CAA CAY CBJ 180.000 5.0 2 -WVP const_149 CBN CAY CBJ CBK 0.000 0.0 1 -WVP const_152 CAA CAY CBJ H16 0.000 0.0 1 -WVP const_53 CBJ CAY CBN CBM 0.000 0.0 1 -WVP const_56 CAA CAY CBN H20 0.000 0.0 1 -WVP const_69 CAY CBJ CBK CBL 0.000 0.0 1 -WVP const_72 H16 CBJ CBK H17 0.000 0.0 1 -WVP const_65 CBJ CBK CBL CBM 0.000 0.0 1 -WVP const_68 H17 CBK CBL H18 0.000 0.0 1 -WVP const_61 CBK CBL CBM CBN 0.000 0.0 1 -WVP const_64 H18 CBL CBM H19 0.000 0.0 1 -WVP const_57 CBL CBM CBN CAY 0.000 0.0 1 -WVP const_60 H19 CBM CBN H20 0.000 0.0 1 -WVP const_sp2_sp2_5 CAF CAE NAI CAH 0.000 0.0 1 -WVP sp2_sp2_121 CAW CAD CAE CAF 180.000 5.0 2 -WVP sp2_sp2_124 CBB CAD CAE NAI 180.000 5.0 2 -WVP other_tor_2 CBD CBB CAD CAW 90.000 20.0 1 -WVP sp2_sp2_113 CAE CAD CAW CAV 180.000 5.0 2 -WVP sp2_sp2_116 CBB CAD CAW NAX 180.000 5.0 2 -WVP other_tor_1 CAD CBB CBD H3 180.000 20.0 1 -WVP const_39 CAU CAV CAW NAX 0.000 0.0 1 -WVP const_42 H4 CAV CAW CAD 0.000 0.0 1 -WVP const_111 CAV CAW NAX CAT 0.000 0.0 1 -WVP const_51 CAU CAT NAX CAW 0.000 0.0 1 +WVP const_0 CAE CAF CAG CAH 0.000 0.0 1 +WVP const_1 CAD CAE CAF CAG 180.000 0.0 1 +WVP const_2 CAT CAU CAV CAW 0.000 0.0 1 +WVP const_3 CAC CAT CAU CAV 180.000 0.0 1 +WVP sp2_sp2_1 CAZ CAC CAT CAU 180.000 5.0 2 +WVP sp2_sp2_2 CAT CAC CAZ CBE 180.000 5.0 2 +WVP sp2_sp2_3 CAZ CAC CAR CAQ 180.000 5.0 2 +WVP const_4 CAC CAZ CBE CBF 180.000 0.0 1 +WVP const_5 CAC CAZ CBI CBH 180.000 0.0 1 +WVP const_6 CAZ CBE CBF CBG 0.000 0.0 1 +WVP const_7 CBE CBF CBG CBH 0.000 0.0 1 +WVP const_8 CBF CBG CBH CBI 0.000 0.0 1 +WVP const_9 CBG CBH CBI CAZ 0.000 0.0 1 +WVP const_10 CAF CAG CAH CAA 180.000 0.0 1 +WVP const_11 CAC CAR NAS CAO 180.000 0.0 1 +WVP const_12 CAP CAQ CAR CAC 180.000 0.0 1 +WVP const_13 CAB CAO NAS CAR 180.000 0.0 1 +WVP const_14 CAO CAP CAQ CAR 0.000 0.0 1 +WVP const_15 CAB CAO CAP CAQ 180.000 0.0 1 +WVP sp2_sp2_4 CBA CAB CAO CAP 0.000 5.0 2 +WVP sp2_sp2_5 CBA CAB CAM NAN 180.000 5.0 2 +WVP const_16 CAB CAM NAN CAJ 180.000 0.0 1 +WVP const_17 CAK CAL CAM CAB 180.000 0.0 1 +WVP const_18 CAA CAJ NAN CAM 180.000 0.0 1 +WVP const_19 CAA CAH NAI CAE 180.000 0.0 1 +WVP sp2_sp2_6 CAJ CAA CAH NAI 0.000 5.0 2 +WVP const_20 CAJ CAK CAL CAM 0.000 0.0 1 +WVP const_21 CAA CAJ CAK CAL 180.000 0.0 1 +WVP sp2_sp2_7 CAH CAA CAJ NAN 0.000 5.0 2 +WVP sp2_sp2_8 CAH CAA CAY CBN 180.000 5.0 2 +WVP const_22 CAA CAY CBJ CBK 180.000 0.0 1 +WVP const_23 CAA CAY CBN CBM 180.000 0.0 1 +WVP const_24 CAY CBJ CBK CBL 0.000 0.0 1 +WVP const_25 CBJ CBK CBL CBM 0.000 0.0 1 +WVP const_26 CBK CBL CBM CBN 0.000 0.0 1 +WVP const_27 CBL CBM CBN CAY 0.000 0.0 1 +WVP const_28 CAD CAE NAI CAH 180.000 0.0 1 +WVP sp2_sp2_9 CBB CAD CAE NAI 180.000 5.0 2 +WVP sp2_sp2_10 CBB CAD CAW CAV 0.000 5.0 2 +WVP const_29 CAU CAV CAW CAD 180.000 0.0 1 +WVP const_30 CAD CAW NAX CAT 180.000 0.0 1 +WVP const_31 CAC CAT NAX CAW 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +WVP plan-11 FE 0.060 +WVP plan-11 NAX 0.060 +WVP plan-11 CAT 0.060 +WVP plan-11 CAW 0.060 +WVP plan-12 FE 0.060 +WVP plan-12 NAS 0.060 +WVP plan-12 CAR 0.060 +WVP plan-12 CAO 0.060 +WVP plan-13 FE 0.060 +WVP plan-13 NAI 0.060 +WVP plan-13 CAE 0.060 +WVP plan-13 CAH 0.060 +WVP plan-14 FE 0.060 +WVP plan-14 NAN 0.060 +WVP plan-14 CAM 0.060 +WVP plan-14 CAJ 0.060 WVP plan-1 CAA 0.020 WVP plan-1 CAD 0.020 WVP plan-1 CAE 0.020 @@ -563,14 +548,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WVP acedrg 290 "dictionary generator" -WVP acedrg_database 12 "data source" -WVP rdkit 2019.09.1 "Chemoinformatics tool" -WVP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WVP servalcat 0.4.62 'optimization tool' +WVP acedrg 311 'dictionary generator' +WVP 'acedrg_database' 12 'data source' +WVP rdkit 2019.09.1 'Chemoinformatics tool' +WVP servalcat 0.4.93 'optimization tool' +WVP metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WXP.cif b/w/WXP.cif index e6ec5baf7d..11173e6298 100644 --- a/w/WXP.cif +++ b/w/WXP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WXP WXP "5,10,15-Triphenylporphyrin cpntaining FE" NON-POLYMER 66 42 . data_comp_WXP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,73 +20,73 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WXP FE FE FE FE 2.00 25.249 3.381 8.615 -WXP CBL CBL C CR16 0 30.195 3.107 5.694 -WXP CBM CBM C CR16 0 31.524 2.973 5.328 -WXP CBN CBN C CR16 0 32.473 2.656 6.273 -WXP CBO CBO C CR16 0 32.099 2.472 7.584 -WXP CBP CBP C CR16 0 30.772 2.605 7.955 -WXP CBK CBK C CR6 0 29.803 2.927 7.014 -WXP CAC CAC C C 0 28.365 3.069 7.416 -WXP CAT CAT C CR5 0 27.972 4.341 7.878 -WXP CAU CAU C CR15 0 28.385 5.588 7.444 -WXP CAV CAV C CR15 0 27.741 6.514 8.177 -WXP CAW CAW C CR5 0 26.923 5.852 9.075 -WXP NAX NAX N NRD5 -1 27.061 4.507 8.883 -WXP CAR CAR C CR5 0 27.542 1.927 7.311 -WXP NAS NAS N NRD5 0 26.175 2.004 7.270 -WXP CAQ CAQ C CR15 0 27.909 0.591 7.245 -WXP CAP CAP C CR15 0 26.785 -0.141 7.157 -WXP CAO CAO C CR5 0 25.705 0.725 7.166 -WXP CAB CAB C C 0 24.330 0.414 7.101 -WXP CAZ CAZ C CR6 0 23.959 -0.783 6.275 -WXP CBA CBA C CR16 0 23.822 -2.032 6.866 -WXP CBB CBB C CR16 0 23.475 -3.138 6.109 -WXP CBC CBC C CR16 0 23.257 -3.009 4.757 -WXP CBD CBD C CR16 0 23.385 -1.777 4.157 -WXP CBE CBE C CR16 0 23.732 -0.667 4.910 -WXP CAM CAM C CR5 0 23.278 1.091 7.766 -WXP NAN NAN N NRD5 -1 23.488 2.185 8.563 -WXP CAL CAL C CR15 0 21.916 0.813 7.763 -WXP CAK CAK C CR15 0 21.309 1.719 8.548 -WXP CAJ CAJ C CR5 0 22.271 2.549 9.048 -WXP CAA CAA C C1 0 22.035 3.661 9.919 -WXP CAH CAH C CR5 0 22.951 4.703 10.268 -WXP NAI NAI N NRD5 0 24.205 4.830 9.762 -WXP CAG CAG C CR15 0 22.710 5.711 11.157 -WXP CAF CAF C CR15 0 23.808 6.484 11.210 -WXP CAE CAE C CR5 0 24.749 5.944 10.342 -WXP CAD CAD C C 0 26.054 6.397 10.041 -WXP CAY CAY C CR6 0 26.565 7.588 10.797 -WXP CBF CBF C CR16 0 27.305 7.430 11.961 -WXP CBG CBG C CR16 0 27.768 8.535 12.657 -WXP CBH CBH C CR16 0 27.494 9.804 12.202 -WXP CBI CBI C CR16 0 26.758 9.976 11.054 -WXP CBJ CBJ C CR16 0 26.292 8.876 10.354 -WXP H1 H1 H H 0 29.551 3.326 5.042 -WXP H2 H2 H H 0 31.779 3.100 4.429 -WXP H3 H3 H H 0 33.378 2.564 6.021 -WXP H4 H4 H H 0 32.749 2.254 8.232 -WXP H5 H5 H H 0 30.524 2.478 8.855 -WXP H6 H6 H H 0 29.010 5.754 6.758 -WXP H7 H7 H H 0 27.831 7.449 8.099 -WXP H8 H8 H H 0 28.791 0.258 7.256 -WXP H9 H9 H H 0 26.736 -1.081 7.096 -WXP H10 H10 H H 0 23.970 -2.129 7.792 -WXP H11 H11 H H 0 23.388 -3.981 6.521 -WXP H12 H12 H H 0 23.021 -3.763 4.242 -WXP H13 H13 H H 0 23.236 -1.687 3.230 -WXP H14 H14 H H 0 23.818 0.173 4.492 -WXP H15 H15 H H 0 21.492 0.113 7.294 -WXP H16 H16 H H 0 20.383 1.761 8.721 -WXP H17 H17 H H 0 21.164 3.729 10.287 -WXP H18 H18 H H 0 21.918 5.851 11.649 -WXP H19 H19 H H 0 23.920 7.255 11.742 -WXP H20 H20 H H 0 27.497 6.564 12.278 -WXP H21 H21 H H 0 28.273 8.415 13.444 -WXP H22 H22 H H 0 27.810 10.555 12.678 -WXP H23 H23 H H 0 26.569 10.845 10.741 -WXP H24 H24 H H 0 25.789 9.001 9.567 +WXP FE FE FE FE 2.00 25.275 3.218 8.870 +WXP CBL CBL C CR16 0 29.689 3.095 5.192 +WXP CBM CBM C CR16 0 30.881 3.080 4.485 +WXP CBN CBN C CR16 0 32.080 2.993 5.151 +WXP CBO CBO C CR16 0 32.094 2.940 6.523 +WXP CBP CBP C CR16 0 30.905 2.956 7.234 +WXP CBK CBK C CR6 0 29.682 3.115 6.586 +WXP CAC CAC C C 0 28.387 3.081 7.366 +WXP CAT CAT C CR5 0 28.170 4.164 8.296 +WXP CAU CAU C CR15 0 29.053 5.190 8.629 +WXP CAV CAV C CR15 0 28.467 5.990 9.517 +WXP CAW CAW C CR5 0 27.173 5.542 9.738 +WXP NAX NAX N NRD5 -1 26.993 4.387 8.991 +WXP CAR CAR C CR5 0 27.456 2.022 7.058 +WXP NAS NAS N NRD5 1 26.136 1.958 7.465 +WXP CAQ CAQ C CR15 0 27.725 0.870 6.323 +WXP CAP CAP C CR15 0 26.619 0.131 6.260 +WXP CAO CAO C CR5 0 25.609 0.780 6.957 +WXP CAB CAB C C 0 24.258 0.309 7.131 +WXP CAZ CAZ C CR6 0 23.749 -0.784 6.218 +WXP CBA CBA C CR16 0 23.299 -1.995 6.740 +WXP CBB CBB C CR16 0 22.872 -3.016 5.908 +WXP CBC CBC C CR16 0 22.964 -2.882 4.544 +WXP CBD CBD C CR16 0 23.467 -1.722 4.007 +WXP CBE CBE C CR16 0 23.896 -0.698 4.834 +WXP CAM CAM C CR5 0 23.321 0.849 8.075 +WXP NAN NAN N NRD5 -1 23.622 1.895 8.915 +WXP CAL CAL C CR15 0 21.987 0.497 8.308 +WXP CAK CAK C CR15 0 21.511 1.281 9.281 +WXP CAJ CAJ C CR5 0 22.510 2.115 9.667 +WXP CAA CAA C C1 0 22.357 3.117 10.668 +WXP CAH CAH C CR5 0 23.249 4.181 10.988 +WXP NAI NAI N NRD5 1 24.457 4.420 10.407 +WXP CAG CAG C CR15 0 22.977 5.134 11.914 +WXP CAF CAF C CR15 0 24.011 5.982 11.942 +WXP CAE CAE C CR5 0 24.958 5.552 11.006 +WXP CAD CAD C C 0 26.224 6.126 10.651 +WXP CAY CAY C CR6 0 26.446 7.551 11.102 +WXP CBF CBF C CR16 0 26.600 7.852 12.454 +WXP CBG CBG C CR16 0 26.848 9.149 12.873 +WXP CBH CBH C CR16 0 27.032 10.151 11.951 +WXP CBI CBI C CR16 0 26.952 9.865 10.610 +WXP CBJ CBJ C CR16 0 26.705 8.570 10.186 +WXP H1 H1 H H 0 28.875 3.172 4.724 +WXP H2 H2 H H 0 30.867 3.116 3.543 +WXP H3 H3 H H 0 32.890 2.970 4.667 +WXP H4 H4 H H 0 32.915 2.881 6.983 +WXP H5 H5 H H 0 30.930 2.937 8.176 +WXP H6 H6 H H 0 29.931 5.293 8.306 +WXP H7 H7 H H 0 28.859 6.754 9.904 +WXP H8 H8 H H 0 28.553 0.642 5.938 +WXP H9 H9 H H 0 26.544 -0.701 5.827 +WXP H10 H10 H H 0 23.215 -2.093 7.673 +WXP H11 H11 H H 0 22.527 -3.811 6.281 +WXP H12 H12 H H 0 22.684 -3.584 3.979 +WXP H13 H13 H H 0 23.532 -1.627 3.071 +WXP H14 H14 H H 0 24.223 0.099 4.453 +WXP H15 H15 H H 0 21.505 -0.182 7.869 +WXP H16 H16 H H 0 20.637 1.246 9.634 +WXP H17 H17 H H 0 21.564 3.069 11.185 +WXP H18 H18 H H 0 22.205 5.195 12.451 +WXP H19 H19 H H 0 24.083 6.734 12.502 +WXP H20 H20 H H 0 26.459 7.178 13.096 +WXP H21 H21 H H 0 26.902 9.341 13.794 +WXP H22 H22 H H 0 27.213 11.031 12.238 +WXP H23 H23 H H 0 27.078 10.550 9.975 +WXP H24 H24 H H 0 26.636 8.390 9.264 loop_ _chem_comp_acedrg.comp_id @@ -170,10 +169,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WXP NAS FE SING n 2.04 0.09 2.04 0.09 -WXP NAN FE SING n 2.04 0.09 2.04 0.09 -WXP FE NAX SING n 2.04 0.09 2.04 0.09 -WXP FE NAI SING n 2.04 0.09 2.04 0.09 +WXP NAS FE SINGLE n 2.04 0.09 2.04 0.09 +WXP NAN FE SINGLE n 2.04 0.09 2.04 0.09 +WXP FE NAX SINGLE n 2.04 0.09 2.04 0.09 +WXP FE NAI SINGLE n 2.04 0.09 2.04 0.09 WXP CBC CBD DOUBLE y 1.376 0.0151 1.376 0.0151 WXP CBD CBE SINGLE y 1.385 0.0100 1.385 0.0100 WXP CBM CBN SINGLE y 1.376 0.0130 1.376 0.0130 @@ -255,130 +254,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WXP CBM CBL CBK 120.559 1.50 -WXP CBM CBL H1 119.724 1.50 -WXP CBK CBL H1 119.717 1.50 -WXP CBN CBM CBL 120.230 1.50 -WXP CBN CBM H2 119.940 1.50 -WXP CBL CBM H2 119.830 1.50 -WXP CBM CBN CBO 119.922 1.50 -WXP CBM CBN H3 120.039 1.50 -WXP CBO CBN H3 120.039 1.50 -WXP CBN CBO CBP 120.230 1.50 -WXP CBN CBO H4 119.940 1.50 -WXP CBP CBO H4 119.830 1.50 -WXP CBO CBP CBK 120.559 1.50 -WXP CBO CBP H5 119.724 1.50 -WXP CBK CBP H5 119.717 1.50 -WXP CBL CBK CBP 118.500 1.50 -WXP CBL CBK CAC 120.750 1.50 -WXP CBP CBK CAC 120.750 1.50 -WXP CBK CAC CAR 116.754 3.00 -WXP CBK CAC CAT 116.754 3.00 -WXP CAR CAC CAT 126.493 3.00 -WXP CAC CAT CAU 128.970 3.00 -WXP CAC CAT NAX 122.598 3.00 -WXP CAU CAT NAX 108.433 1.50 -WXP CAT CAU CAV 108.440 3.00 -WXP CAT CAU H6 125.316 3.00 -WXP CAV CAU H6 126.244 1.50 -WXP CAU CAV CAW 108.440 3.00 -WXP CAU CAV H7 126.244 1.50 -WXP CAW CAV H7 125.316 3.00 -WXP NAX CAW CAV 108.433 1.50 -WXP NAX CAW CAD 122.598 3.00 -WXP CAV CAW CAD 128.970 3.00 -WXP CAT NAX CAW 106.256 1.50 -WXP CAQ CAR CAC 128.970 3.00 -WXP CAQ CAR NAS 108.433 1.50 -WXP CAC CAR NAS 122.598 3.00 -WXP CAO NAS CAR 106.256 1.50 -WXP CAP CAQ CAR 108.440 3.00 -WXP CAP CAQ H8 126.244 1.50 -WXP CAR CAQ H8 125.316 3.00 -WXP CAQ CAP CAO 108.440 3.00 -WXP CAQ CAP H9 126.244 1.50 -WXP CAO CAP H9 125.316 3.00 -WXP CAP CAO CAB 128.970 3.00 -WXP CAP CAO NAS 108.433 1.50 -WXP CAB CAO NAS 122.598 3.00 -WXP CAZ CAB CAO 116.754 3.00 -WXP CAZ CAB CAM 116.754 3.00 -WXP CAO CAB CAM 126.493 3.00 -WXP CBE CAZ CBA 118.500 1.50 -WXP CBE CAZ CAB 120.750 1.50 -WXP CBA CAZ CAB 120.750 1.50 -WXP CBB CBA CAZ 120.559 1.50 -WXP CBB CBA H10 119.724 1.50 -WXP CAZ CBA H10 119.717 1.50 -WXP CBC CBB CBA 120.230 1.50 -WXP CBC CBB H11 119.940 1.50 -WXP CBA CBB H11 119.830 1.50 -WXP CBD CBC CBB 119.922 1.50 -WXP CBD CBC H12 120.039 1.50 -WXP CBB CBC H12 120.039 1.50 -WXP CBC CBD CBE 120.230 1.50 -WXP CBC CBD H13 119.940 1.50 -WXP CBE CBD H13 119.830 1.50 -WXP CBD CBE CAZ 120.559 1.50 -WXP CBD CBE H14 119.724 1.50 -WXP CAZ CBE H14 119.717 1.50 -WXP CAB CAM CAL 128.983 3.00 -WXP CAB CAM NAN 122.611 3.00 -WXP CAL CAM NAN 108.406 1.50 -WXP CAM NAN CAJ 106.135 1.50 -WXP CAM CAL CAK 108.413 3.00 -WXP CAM CAL H15 125.330 3.00 -WXP CAK CAL H15 126.258 1.50 -WXP CAL CAK CAJ 107.995 3.00 -WXP CAL CAK H16 125.406 1.50 -WXP CAJ CAK H16 126.598 1.50 -WXP NAN CAJ CAK 109.051 2.03 -WXP NAN CAJ CAA 122.380 3.00 -WXP CAK CAJ CAA 128.569 3.00 -WXP CAJ CAA CAH 124.237 3.00 -WXP CAJ CAA H17 117.882 3.00 -WXP CAH CAA H17 117.882 3.00 -WXP NAI CAH CAA 122.380 3.00 -WXP NAI CAH CAG 109.051 2.03 -WXP CAA CAH CAG 128.569 3.00 -WXP CAH NAI CAE 106.135 1.50 -WXP CAH CAG CAF 107.995 3.00 -WXP CAH CAG H18 126.598 1.50 -WXP CAF CAG H18 125.406 1.50 -WXP CAE CAF CAG 108.413 3.00 -WXP CAE CAF H19 125.330 3.00 -WXP CAG CAF H19 126.258 1.50 -WXP NAI CAE CAD 122.611 3.00 -WXP NAI CAE CAF 108.406 1.50 -WXP CAD CAE CAF 128.983 3.00 -WXP CAW CAD CAE 126.493 3.00 -WXP CAW CAD CAY 116.754 3.00 -WXP CAE CAD CAY 116.754 3.00 -WXP CBJ CAY CAD 120.750 1.50 -WXP CBJ CAY CBF 118.500 1.50 -WXP CAD CAY CBF 120.750 1.50 -WXP CAY CBF CBG 120.559 1.50 -WXP CAY CBF H20 119.717 1.50 -WXP CBG CBF H20 119.724 1.50 -WXP CBH CBG CBF 120.230 1.50 -WXP CBH CBG H21 119.940 1.50 -WXP CBF CBG H21 119.830 1.50 -WXP CBI CBH CBG 119.922 1.50 -WXP CBI CBH H22 120.039 1.50 -WXP CBG CBH H22 120.039 1.50 -WXP CBJ CBI CBH 120.230 1.50 -WXP CBJ CBI H23 119.830 1.50 -WXP CBH CBI H23 119.940 1.50 -WXP CBI CBJ CAY 120.559 1.50 -WXP CBI CBJ H24 119.724 1.50 -WXP CAY CBJ H24 119.717 1.50 -WXP NAS FE NAN 90.000 6.00 -WXP NAS FE NAI 180.000 6.000 -WXP NAS FE NAX 90.000 6.00 -WXP NAN FE NAI 90.000 6.00 -WXP NAN FE NAX 180.000 6.000 -WXP NAI FE NAX 89.772 6.92 +WXP FE NAS CAO 126.8720 5.0 +WXP FE NAS CAR 126.8720 5.0 +WXP FE NAN CAM 126.9325 5.0 +WXP FE NAN CAJ 126.9325 5.0 +WXP FE NAX CAT 126.8720 5.0 +WXP FE NAX CAW 126.8720 5.0 +WXP FE NAI CAH 126.9325 5.0 +WXP FE NAI CAE 126.9325 5.0 +WXP CBM CBL CBK 120.559 1.50 +WXP CBM CBL H1 119.724 1.50 +WXP CBK CBL H1 119.717 1.50 +WXP CBN CBM CBL 120.230 1.50 +WXP CBN CBM H2 119.940 1.50 +WXP CBL CBM H2 119.830 1.50 +WXP CBM CBN CBO 119.922 1.50 +WXP CBM CBN H3 120.039 1.50 +WXP CBO CBN H3 120.039 1.50 +WXP CBN CBO CBP 120.230 1.50 +WXP CBN CBO H4 119.940 1.50 +WXP CBP CBO H4 119.830 1.50 +WXP CBO CBP CBK 120.559 1.50 +WXP CBO CBP H5 119.724 1.50 +WXP CBK CBP H5 119.717 1.50 +WXP CBL CBK CBP 118.500 1.50 +WXP CBL CBK CAC 120.750 1.50 +WXP CBP CBK CAC 120.750 1.50 +WXP CBK CAC CAR 116.754 3.00 +WXP CBK CAC CAT 116.754 3.00 +WXP CAR CAC CAT 126.493 3.00 +WXP CAC CAT CAU 128.970 3.00 +WXP CAC CAT NAX 122.598 3.00 +WXP CAU CAT NAX 108.433 1.50 +WXP CAT CAU CAV 108.440 3.00 +WXP CAT CAU H6 125.316 3.00 +WXP CAV CAU H6 126.244 1.50 +WXP CAU CAV CAW 108.440 3.00 +WXP CAU CAV H7 126.244 1.50 +WXP CAW CAV H7 125.316 3.00 +WXP NAX CAW CAV 108.433 1.50 +WXP NAX CAW CAD 122.598 3.00 +WXP CAV CAW CAD 128.970 3.00 +WXP CAT NAX CAW 106.256 1.50 +WXP CAQ CAR CAC 128.970 3.00 +WXP CAQ CAR NAS 108.433 1.50 +WXP CAC CAR NAS 122.598 3.00 +WXP CAO NAS CAR 106.256 1.50 +WXP CAP CAQ CAR 108.440 3.00 +WXP CAP CAQ H8 126.244 1.50 +WXP CAR CAQ H8 125.316 3.00 +WXP CAQ CAP CAO 108.440 3.00 +WXP CAQ CAP H9 126.244 1.50 +WXP CAO CAP H9 125.316 3.00 +WXP CAP CAO CAB 128.970 3.00 +WXP CAP CAO NAS 108.433 1.50 +WXP CAB CAO NAS 122.598 3.00 +WXP CAZ CAB CAO 116.754 3.00 +WXP CAZ CAB CAM 116.754 3.00 +WXP CAO CAB CAM 126.493 3.00 +WXP CBE CAZ CBA 118.500 1.50 +WXP CBE CAZ CAB 120.750 1.50 +WXP CBA CAZ CAB 120.750 1.50 +WXP CBB CBA CAZ 120.559 1.50 +WXP CBB CBA H10 119.724 1.50 +WXP CAZ CBA H10 119.717 1.50 +WXP CBC CBB CBA 120.230 1.50 +WXP CBC CBB H11 119.940 1.50 +WXP CBA CBB H11 119.830 1.50 +WXP CBD CBC CBB 119.922 1.50 +WXP CBD CBC H12 120.039 1.50 +WXP CBB CBC H12 120.039 1.50 +WXP CBC CBD CBE 120.230 1.50 +WXP CBC CBD H13 119.940 1.50 +WXP CBE CBD H13 119.830 1.50 +WXP CBD CBE CAZ 120.559 1.50 +WXP CBD CBE H14 119.724 1.50 +WXP CAZ CBE H14 119.717 1.50 +WXP CAB CAM CAL 128.983 3.00 +WXP CAB CAM NAN 122.611 3.00 +WXP CAL CAM NAN 108.406 1.50 +WXP CAM NAN CAJ 106.135 1.50 +WXP CAM CAL CAK 108.413 3.00 +WXP CAM CAL H15 125.330 3.00 +WXP CAK CAL H15 126.258 1.50 +WXP CAL CAK CAJ 107.995 3.00 +WXP CAL CAK H16 125.406 1.50 +WXP CAJ CAK H16 126.598 1.50 +WXP NAN CAJ CAK 109.051 2.03 +WXP NAN CAJ CAA 122.380 3.00 +WXP CAK CAJ CAA 128.569 3.00 +WXP CAJ CAA CAH 124.237 3.00 +WXP CAJ CAA H17 117.882 3.00 +WXP CAH CAA H17 117.882 3.00 +WXP NAI CAH CAA 122.380 3.00 +WXP NAI CAH CAG 109.051 2.03 +WXP CAA CAH CAG 128.569 3.00 +WXP CAH NAI CAE 106.135 1.50 +WXP CAH CAG CAF 107.995 3.00 +WXP CAH CAG H18 126.598 1.50 +WXP CAF CAG H18 125.406 1.50 +WXP CAE CAF CAG 108.413 3.00 +WXP CAE CAF H19 125.330 3.00 +WXP CAG CAF H19 126.258 1.50 +WXP NAI CAE CAD 122.611 3.00 +WXP NAI CAE CAF 108.406 1.50 +WXP CAD CAE CAF 128.983 3.00 +WXP CAW CAD CAE 126.493 3.00 +WXP CAW CAD CAY 116.754 3.00 +WXP CAE CAD CAY 116.754 3.00 +WXP CBJ CAY CAD 120.750 1.50 +WXP CBJ CAY CBF 118.500 1.50 +WXP CAD CAY CBF 120.750 1.50 +WXP CAY CBF CBG 120.559 1.50 +WXP CAY CBF H20 119.717 1.50 +WXP CBG CBF H20 119.724 1.50 +WXP CBH CBG CBF 120.230 1.50 +WXP CBH CBG H21 119.940 1.50 +WXP CBF CBG H21 119.830 1.50 +WXP CBI CBH CBG 119.922 1.50 +WXP CBI CBH H22 120.039 1.50 +WXP CBG CBH H22 120.039 1.50 +WXP CBJ CBI CBH 120.230 1.50 +WXP CBJ CBI H23 119.830 1.50 +WXP CBH CBI H23 119.940 1.50 +WXP CBI CBJ CAY 120.559 1.50 +WXP CBI CBJ H24 119.724 1.50 +WXP CAY CBJ H24 119.717 1.50 +WXP NAS FE NAN 89.77 6.92 +WXP NAS FE NAI 172.48 12.51 +WXP NAS FE NAX 89.77 6.92 +WXP NAN FE NAI 89.77 6.92 +WXP NAN FE NAX 172.48 12.51 +WXP NAI FE NAX 89.77 6.92 loop_ _chem_comp_tor.comp_id @@ -390,102 +397,77 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WXP const_95 CBK CBL CBM CBN 0.000 0.0 1 -WXP const_98 H1 CBL CBM H2 0.000 0.0 1 -WXP const_115 CBP CBK CBL CBM 0.000 0.0 1 -WXP const_118 CAC CBK CBL H1 0.000 0.0 1 -WXP const_53 CAV CAW NAX CAT 0.000 0.0 1 -WXP sp2_sp2_157 CAE CAD CAW CAV 180.000 5.0 2 -WXP sp2_sp2_160 CAY CAD CAW NAX 180.000 5.0 2 -WXP const_139 CAQ CAR NAS CAO 0.000 0.0 1 -WXP const_27 CAP CAQ CAR NAS 0.000 0.0 1 -WXP const_30 H8 CAQ CAR CAC 0.000 0.0 1 -WXP const_39 CAP CAO NAS CAR 0.000 0.0 1 -WXP const_31 CAO CAP CAQ CAR 0.000 0.0 1 -WXP const_34 H9 CAP CAQ H8 0.000 0.0 1 -WXP const_35 NAS CAO CAP CAQ 0.000 0.0 1 -WXP const_38 CAB CAO CAP H9 0.000 0.0 1 -WXP sp2_sp2_131 CAZ CAB CAO CAP 180.000 5.0 2 -WXP sp2_sp2_134 CAM CAB CAO NAS 180.000 5.0 2 -WXP sp2_sp2_123 CAO CAB CAZ CBE 180.000 5.0 2 -WXP sp2_sp2_126 CAM CAB CAZ CBA 180.000 5.0 2 -WXP sp2_sp2_141 CAZ CAB CAM CAL 180.000 5.0 2 -WXP sp2_sp2_144 CAO CAB CAM NAN 180.000 5.0 2 -WXP const_119 CBE CAZ CBA CBB 0.000 0.0 1 -WXP const_122 CAB CAZ CBA H10 0.000 0.0 1 -WXP const_75 CBA CAZ CBE CBD 0.000 0.0 1 -WXP const_78 CAB CAZ CBE H14 0.000 0.0 1 -WXP const_91 CAZ CBA CBB CBC 0.000 0.0 1 -WXP const_94 H10 CBA CBB H11 0.000 0.0 1 -WXP const_99 CBL CBM CBN CBO 0.000 0.0 1 -WXP const_102 H2 CBM CBN H3 0.000 0.0 1 -WXP const_87 CBA CBB CBC CBD 0.000 0.0 1 -WXP const_90 H11 CBB CBC H12 0.000 0.0 1 -WXP const_83 CBB CBC CBD CBE 0.000 0.0 1 -WXP const_86 H12 CBC CBD H13 0.000 0.0 1 -WXP const_79 CBC CBD CBE CAZ 0.000 0.0 1 -WXP const_82 H13 CBD CBE H14 0.000 0.0 1 -WXP const_149 CAL CAM NAN CAJ 0.000 0.0 1 -WXP const_13 CAK CAL CAM NAN 0.000 0.0 1 -WXP const_16 H15 CAL CAM CAB 0.000 0.0 1 -WXP const_25 CAK CAJ NAN CAM 0.000 0.0 1 -WXP const_17 CAJ CAK CAL CAM 0.000 0.0 1 -WXP const_20 H16 CAK CAL H15 0.000 0.0 1 -WXP const_21 NAN CAJ CAK CAL 0.000 0.0 1 -WXP const_24 CAA CAJ CAK H16 0.000 0.0 1 -WXP sp2_sp2_153 CAH CAA CAJ CAK 180.000 5.0 2 -WXP sp2_sp2_156 H17 CAA CAJ NAN 180.000 5.0 2 -WXP sp2_sp2_161 CAJ CAA CAH CAG 180.000 5.0 2 -WXP sp2_sp2_164 H17 CAA CAH NAI 180.000 5.0 2 -WXP const_103 CBM CBN CBO CBP 0.000 0.0 1 -WXP const_106 H3 CBN CBO H4 0.000 0.0 1 -WXP const_sp2_sp2_1 CAG CAH NAI CAE 0.000 0.0 1 -WXP const_173 CAF CAG CAH NAI 0.000 0.0 1 -WXP const_176 H18 CAG CAH CAA 0.000 0.0 1 -WXP const_sp2_sp2_3 CAF CAE NAI CAH 0.000 0.0 1 -WXP const_sp2_sp2_9 CAE CAF CAG CAH 0.000 0.0 1 -WXP const_12 H19 CAF CAG H18 0.000 0.0 1 -WXP const_sp2_sp2_5 NAI CAE CAF CAG 0.000 0.0 1 -WXP const_sp2_sp2_8 CAD CAE CAF H19 0.000 0.0 1 -WXP sp2_sp2_165 CAW CAD CAE CAF 180.000 5.0 2 -WXP sp2_sp2_168 CAY CAD CAE NAI 180.000 5.0 2 -WXP sp2_sp2_169 CAW CAD CAY CBJ 180.000 5.0 2 -WXP sp2_sp2_172 CAE CAD CAY CBF 180.000 5.0 2 -WXP const_177 CBJ CAY CBF CBG 0.000 0.0 1 -WXP const_180 CAD CAY CBF H20 0.000 0.0 1 -WXP const_55 CBF CAY CBJ CBI 0.000 0.0 1 -WXP const_58 CAD CAY CBJ H24 0.000 0.0 1 -WXP const_71 CAY CBF CBG CBH 0.000 0.0 1 -WXP const_74 H20 CBF CBG H21 0.000 0.0 1 -WXP const_67 CBF CBG CBH CBI 0.000 0.0 1 -WXP const_70 H21 CBG CBH H22 0.000 0.0 1 -WXP const_63 CBG CBH CBI CBJ 0.000 0.0 1 -WXP const_66 H22 CBH CBI H23 0.000 0.0 1 -WXP const_107 CBN CBO CBP CBK 0.000 0.0 1 -WXP const_110 H4 CBO CBP H5 0.000 0.0 1 -WXP const_59 CBH CBI CBJ CAY 0.000 0.0 1 -WXP const_62 H23 CBI CBJ H24 0.000 0.0 1 -WXP const_111 CBL CBK CBP CBO 0.000 0.0 1 -WXP const_114 CAC CBK CBP H5 0.000 0.0 1 -WXP sp2_sp2_127 CAR CAC CBK CBL 180.000 5.0 2 -WXP sp2_sp2_130 CAT CAC CBK CBP 180.000 5.0 2 -WXP sp2_sp2_135 CBK CAC CAR CAQ 180.000 5.0 2 -WXP sp2_sp2_138 CAT CAC CAR NAS 180.000 5.0 2 -WXP sp2_sp2_145 CBK CAC CAT CAU 180.000 5.0 2 -WXP sp2_sp2_148 CAR CAC CAT NAX 180.000 5.0 2 -WXP const_151 CAU CAT NAX CAW 0.000 0.0 1 -WXP const_41 NAX CAT CAU CAV 0.000 0.0 1 -WXP const_44 CAC CAT CAU H6 0.000 0.0 1 -WXP const_45 CAT CAU CAV CAW 0.000 0.0 1 -WXP const_48 H6 CAU CAV H7 0.000 0.0 1 -WXP const_49 CAU CAV CAW NAX 0.000 0.0 1 -WXP const_52 H7 CAV CAW CAD 0.000 0.0 1 +WXP const_0 CBK CBL CBM CBN 0.000 0.0 1 +WXP const_1 CAC CBK CBL CBM 180.000 0.0 1 +WXP const_2 CAD CAW NAX CAT 180.000 0.0 1 +WXP sp2_sp2_1 CAE CAD CAW NAX 0.000 5.0 2 +WXP const_3 CAC CAR NAS CAO 180.000 0.0 1 +WXP const_4 CAP CAQ CAR CAC 180.000 0.0 1 +WXP const_5 CAB CAO NAS CAR 180.000 0.0 1 +WXP const_6 CAO CAP CAQ CAR 0.000 0.0 1 +WXP const_7 CAB CAO CAP CAQ 180.000 0.0 1 +WXP sp2_sp2_2 CAZ CAB CAO CAP 180.000 5.0 2 +WXP sp2_sp2_3 CAO CAB CAZ CBE 180.000 5.0 2 +WXP sp2_sp2_4 CAZ CAB CAM CAL 180.000 5.0 2 +WXP const_8 CAB CAZ CBA CBB 180.000 0.0 1 +WXP const_9 CAB CAZ CBE CBD 180.000 0.0 1 +WXP const_10 CAZ CBA CBB CBC 0.000 0.0 1 +WXP const_11 CBL CBM CBN CBO 0.000 0.0 1 +WXP const_12 CBA CBB CBC CBD 0.000 0.0 1 +WXP const_13 CBB CBC CBD CBE 0.000 0.0 1 +WXP const_14 CBC CBD CBE CAZ 0.000 0.0 1 +WXP const_15 CAB CAM NAN CAJ 180.000 0.0 1 +WXP const_16 CAK CAL CAM CAB 180.000 0.0 1 +WXP const_17 CAA CAJ NAN CAM 180.000 0.0 1 +WXP const_18 CAJ CAK CAL CAM 0.000 0.0 1 +WXP const_19 CAA CAJ CAK CAL 180.000 0.0 1 +WXP sp2_sp2_5 CAH CAA CAJ NAN 0.000 5.0 2 +WXP sp2_sp2_6 CAJ CAA CAH NAI 0.000 5.0 2 +WXP const_20 CBM CBN CBO CBP 0.000 0.0 1 +WXP const_21 CAA CAH NAI CAE 180.000 0.0 1 +WXP const_22 CAF CAG CAH CAA 180.000 0.0 1 +WXP const_23 CAD CAE NAI CAH 180.000 0.0 1 +WXP const_24 CAE CAF CAG CAH 0.000 0.0 1 +WXP const_25 CAD CAE CAF CAG 180.000 0.0 1 +WXP sp2_sp2_7 CAW CAD CAE NAI 0.000 5.0 2 +WXP sp2_sp2_8 CAW CAD CAY CBJ 180.000 5.0 2 +WXP const_26 CAD CAY CBF CBG 180.000 0.0 1 +WXP const_27 CAD CAY CBJ CBI 180.000 0.0 1 +WXP const_28 CAY CBF CBG CBH 0.000 0.0 1 +WXP const_29 CBF CBG CBH CBI 0.000 0.0 1 +WXP const_30 CBG CBH CBI CBJ 0.000 0.0 1 +WXP const_31 CBN CBO CBP CBK 0.000 0.0 1 +WXP const_32 CBH CBI CBJ CAY 0.000 0.0 1 +WXP const_33 CAC CBK CBP CBO 180.000 0.0 1 +WXP sp2_sp2_9 CAR CAC CBK CBL 180.000 5.0 2 +WXP sp2_sp2_10 CBK CAC CAR CAQ 180.000 5.0 2 +WXP sp2_sp2_11 CBK CAC CAT CAU 180.000 5.0 2 +WXP const_34 CAC CAT NAX CAW 180.000 0.0 1 +WXP const_35 CAC CAT CAU CAV 180.000 0.0 1 +WXP const_36 CAT CAU CAV CAW 0.000 0.0 1 +WXP const_37 CAU CAV CAW CAD 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +WXP plan-12 FE 0.060 +WXP plan-12 NAS 0.060 +WXP plan-12 CAO 0.060 +WXP plan-12 CAR 0.060 +WXP plan-13 FE 0.060 +WXP plan-13 NAN 0.060 +WXP plan-13 CAM 0.060 +WXP plan-13 CAJ 0.060 +WXP plan-14 FE 0.060 +WXP plan-14 NAX 0.060 +WXP plan-14 CAT 0.060 +WXP plan-14 CAW 0.060 +WXP plan-15 FE 0.060 +WXP plan-15 NAI 0.060 +WXP plan-15 CAH 0.060 +WXP plan-15 CAE 0.060 WXP plan-1 CAC 0.020 WXP plan-1 CBK 0.020 WXP plan-1 CBL 0.020 @@ -624,14 +606,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WXP acedrg 289 "dictionary generator" -WXP acedrg_database 12 "data source" -WXP rdkit 2019.09.1 "Chemoinformatics tool" -WXP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WXP servalcat 0.4.62 'optimization tool' +WXP acedrg 311 'dictionary generator' +WXP 'acedrg_database' 12 'data source' +WXP rdkit 2019.09.1 'Chemoinformatics tool' +WXP servalcat 0.4.93 'optimization tool' +WXP metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WYP.cif b/w/WYP.cif index ed73c85a12..fabcd57e21 100644 --- a/w/WYP.cif +++ b/w/WYP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WYP WYP "5-Ethynyl-10,20-diphenylporphyrin containing FE" NON-POLYMER 58 38 . data_comp_WYP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,65 +20,65 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WYP FE FE FE FE 2.00 -65.694 -54.956 13.432 -WYP C22 C22 C CSP 0 -63.892 -49.739 11.470 -WYP C21 C21 C CSP 0 -64.120 -50.737 12.065 -WYP C14 C14 C C 0 -64.397 -51.910 12.832 -WYP C8 C8 C CR5 0 -65.665 -51.964 13.537 -WYP C5 C5 C CR15 0 -66.164 -51.083 14.457 -WYP N2 N2 N NRD5 -1 -66.547 -52.970 13.342 -WYP C7 C7 C CR5 0 -67.616 -52.710 14.147 -WYP C6 C6 C CR15 0 -67.371 -51.538 14.841 -WYP C9 C9 C C 0 -68.736 -53.558 14.195 -WYP C23 C23 C CR6 0 -70.075 -52.884 14.184 -WYP C28 C28 C CR16 0 -70.712 -52.551 15.372 -WYP C27 C27 C CR16 0 -71.951 -51.932 15.359 -WYP C26 C26 C CR16 0 -72.567 -51.643 14.163 -WYP C25 C25 C CR16 0 -71.950 -51.970 12.978 -WYP C24 C24 C CR16 0 -70.711 -52.589 12.985 -WYP C4 C4 C CR5 0 -68.714 -54.970 14.232 -WYP N1 N1 N NRD5 0 -67.604 -55.698 13.898 -WYP C1 C1 C CR15 0 -69.724 -55.853 14.584 -WYP C12 C12 C CR5 0 -63.406 -52.975 12.873 -WYP C11 C11 C CR15 0 -62.046 -52.850 12.861 -WYP N3 N3 N NRD5 0 -63.745 -54.288 12.938 -WYP C13 C13 C CR5 0 -62.574 -54.995 12.963 -WYP C10 C10 C CR15 0 -61.521 -54.086 12.915 -WYP C20 C20 C C 0 -62.531 -56.413 13.030 -WYP C29 C29 C CR6 0 -61.169 -57.038 12.939 -WYP C34 C34 C CR16 0 -60.642 -57.416 11.712 -WYP C33 C33 C CR16 0 -59.387 -57.995 11.632 -WYP C32 C32 C CR16 0 -58.647 -58.201 12.773 -WYP C31 C31 C CR16 0 -59.156 -57.832 13.996 -WYP C30 C30 C CR16 0 -60.411 -57.253 14.082 -WYP C17 C17 C CR5 0 -63.618 -57.317 13.182 -WYP C16 C16 C CR15 0 -63.609 -58.707 13.106 -WYP N4 N4 N NRD5 -1 -64.903 -56.915 13.444 -WYP C18 C18 C CR5 0 -65.653 -58.050 13.524 -WYP C15 C15 C CR15 0 -64.861 -59.141 13.318 -WYP C19 C19 C C1 0 -67.060 -58.101 13.790 -WYP C3 C3 C CR5 0 -67.945 -57.004 14.034 -WYP C2 C2 C CR15 0 -69.238 -57.101 14.462 -WYP H1 H1 H H 0 -63.704 -49.029 10.873 -WYP H2 H2 H H 0 -65.746 -50.298 14.772 -WYP H3 H3 H H 0 -67.949 -51.133 15.466 -WYP H4 H4 H H 0 -70.296 -52.745 16.194 -WYP H5 H5 H H 0 -72.372 -51.708 16.172 -WYP H6 H6 H H 0 -73.411 -51.221 14.156 -WYP H7 H7 H H 0 -72.371 -51.772 12.158 -WYP H8 H8 H H 0 -70.295 -52.810 12.169 -WYP H9 H9 H H 0 -70.595 -55.619 14.858 -WYP H10 H10 H H 0 -61.553 -52.047 12.820 -WYP H11 H11 H H 0 -60.602 -54.298 12.920 -WYP H12 H12 H H 0 -61.144 -57.278 10.926 -WYP H13 H13 H H 0 -59.039 -58.247 10.793 -WYP H14 H14 H H 0 -57.791 -58.595 12.717 -WYP H15 H15 H H 0 -58.650 -57.973 14.779 -WYP H16 H16 H H 0 -60.754 -57.003 14.923 -WYP H17 H17 H H 0 -62.857 -59.250 12.936 -WYP H18 H18 H H 0 -65.135 -60.043 13.321 -WYP H19 H19 H H 0 -67.444 -58.967 13.839 -WYP H20 H20 H H 0 -69.716 -57.894 14.639 +WYP FE FE FE FE 2.00 -65.604 -54.902 14.032 +WYP C22 C22 C CSP 0 -63.261 -49.419 13.078 +WYP C21 C21 C CSP 0 -63.720 -50.495 13.258 +WYP C14 C14 C C 0 -64.278 -51.802 13.479 +WYP C8 C8 C CR5 0 -65.714 -51.846 13.784 +WYP C5 C5 C CR15 0 -66.542 -50.761 13.934 +WYP N2 N2 N NRD5 -1 -66.436 -52.989 13.963 +WYP C7 C7 C CR5 0 -67.740 -52.602 14.185 +WYP C6 C6 C CR15 0 -67.770 -51.213 14.209 +WYP C9 C9 C C 0 -68.840 -53.476 14.469 +WYP C23 C23 C CR6 0 -70.227 -52.970 14.148 +WYP C28 C28 C CR16 0 -71.217 -52.929 15.128 +WYP C27 C27 C CR16 0 -72.476 -52.424 14.852 +WYP C26 C26 C CR16 0 -72.748 -51.877 13.622 +WYP C25 C25 C CR16 0 -71.768 -51.846 12.659 +WYP C24 C24 C CR16 0 -70.506 -52.347 12.932 +WYP C4 C4 C CR5 0 -68.702 -54.863 14.807 +WYP N1 N1 N NRD5 1 -67.502 -55.536 14.733 +WYP C1 C1 C CR15 0 -69.661 -55.773 15.258 +WYP C12 C12 C CR5 0 -63.340 -52.931 13.391 +WYP C11 C11 C CR15 0 -61.997 -52.840 13.124 +WYP N3 N3 N NRD5 1 -63.673 -54.243 13.570 +WYP C13 C13 C CR5 0 -62.513 -54.974 13.408 +WYP C10 C10 C CR15 0 -61.488 -54.075 13.126 +WYP C20 C20 C C 0 -62.418 -56.407 13.512 +WYP C29 C29 C CR6 0 -61.193 -57.082 12.939 +WYP C34 C34 C CR16 0 -60.751 -56.800 11.647 +WYP C33 C33 C CR16 0 -59.603 -57.388 11.141 +WYP C32 C32 C CR16 0 -58.831 -58.198 11.938 +WYP C31 C31 C CR16 0 -59.212 -58.437 13.236 +WYP C30 C30 C CR16 0 -60.359 -57.852 13.747 +WYP C17 C17 C CR5 0 -63.461 -57.255 14.024 +WYP C16 C16 C CR15 0 -63.456 -58.634 14.254 +WYP N4 N4 N NRD5 -1 -64.725 -56.795 14.326 +WYP C18 C18 C CR5 0 -65.430 -57.870 14.777 +WYP C15 C15 C CR15 0 -64.661 -58.988 14.716 +WYP C19 C19 C C1 0 -66.795 -57.873 15.198 +WYP C3 C3 C CR5 0 -67.747 -56.811 15.139 +WYP C2 C2 C CR15 0 -69.063 -56.956 15.447 +WYP H1 H1 H H 0 -62.894 -48.559 12.933 +WYP H2 H2 H H 0 -66.301 -49.852 13.872 +WYP H3 H3 H H 0 -68.534 -50.681 14.354 +WYP H4 H4 H H 0 -71.049 -53.314 15.971 +WYP H5 H5 H H 0 -73.146 -52.447 15.515 +WYP H6 H6 H H 0 -73.604 -51.523 13.439 +WYP H7 H7 H H 0 -71.951 -51.471 11.814 +WYP H8 H8 H H 0 -69.850 -52.336 12.255 +WYP H9 H9 H H 0 -70.572 -55.592 15.404 +WYP H10 H10 H H 0 -61.505 -52.052 12.962 +WYP H11 H11 H H 0 -60.583 -54.295 12.980 +WYP H12 H12 H H 0 -61.280 -56.261 11.085 +WYP H13 H13 H H 0 -59.345 -57.222 10.250 +WYP H14 H14 H H 0 -58.043 -58.588 11.595 +WYP H15 H15 H H 0 -58.684 -58.992 13.786 +WYP H16 H16 H H 0 -60.616 -58.037 14.634 +WYP H17 H17 H H 0 -62.727 -59.216 14.128 +WYP H18 H18 H H 0 -64.918 -59.862 14.960 +WYP H19 H19 H H 0 -67.110 -58.688 15.566 +WYP H20 H20 H H 0 -69.488 -57.742 15.748 loop_ _chem_comp_acedrg.comp_id @@ -154,10 +153,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WYP N3 FE SING n 2.04 0.09 2.04 0.09 -WYP N2 FE SING n 2.04 0.09 2.04 0.09 -WYP FE N4 SING n 2.04 0.09 2.04 0.09 -WYP FE N1 SING n 2.04 0.09 2.04 0.09 +WYP N3 FE SINGLE n 2.04 0.09 2.04 0.09 +WYP N2 FE SINGLE n 2.04 0.09 2.04 0.09 +WYP FE N4 SINGLE n 2.04 0.09 2.04 0.09 +WYP FE N1 SINGLE n 2.04 0.09 2.04 0.09 WYP C34 C33 DOUBLE y 1.385 0.0100 1.385 0.0100 WYP C33 C32 SINGLE y 1.376 0.0151 1.376 0.0151 WYP C29 C34 SINGLE y 1.388 0.0127 1.388 0.0127 @@ -230,114 +229,122 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WYP C21 C22 H1 170.851 3.00 -WYP C22 C21 C14 177.794 1.50 -WYP C21 C14 C12 117.915 3.00 -WYP C21 C14 C8 117.915 3.00 -WYP C12 C14 C8 124.170 3.00 -WYP C14 C8 C5 128.749 3.00 -WYP C14 C8 N2 122.201 3.00 -WYP C5 C8 N2 109.051 2.03 -WYP C8 C5 C6 107.995 3.00 -WYP C8 C5 H2 126.598 1.50 -WYP C6 C5 H2 125.406 1.50 -WYP C8 N2 C7 106.135 1.50 -WYP N2 C7 C6 108.406 1.50 -WYP N2 C7 C9 122.611 3.00 -WYP C6 C7 C9 128.983 3.00 -WYP C5 C6 C7 108.413 3.00 -WYP C5 C6 H3 126.258 1.50 -WYP C7 C6 H3 125.330 3.00 -WYP C7 C9 C4 126.493 3.00 -WYP C7 C9 C23 116.754 3.00 -WYP C4 C9 C23 116.754 3.00 -WYP C24 C23 C9 120.750 1.50 -WYP C24 C23 C28 118.500 1.50 -WYP C9 C23 C28 120.750 1.50 -WYP C23 C28 C27 120.559 1.50 -WYP C23 C28 H4 119.717 1.50 -WYP C27 C28 H4 119.724 1.50 -WYP C26 C27 C28 120.230 1.50 -WYP C26 C27 H5 119.940 1.50 -WYP C28 C27 H5 119.830 1.50 -WYP C25 C26 C27 119.922 1.50 -WYP C25 C26 H6 120.039 1.50 -WYP C27 C26 H6 120.039 1.50 -WYP C24 C25 C26 120.230 1.50 -WYP C24 C25 H7 119.830 1.50 -WYP C26 C25 H7 119.940 1.50 -WYP C25 C24 C23 120.559 1.50 -WYP C25 C24 H8 119.724 1.50 -WYP C23 C24 H8 119.717 1.50 -WYP N1 C4 C9 122.611 3.00 -WYP N1 C4 C1 108.406 1.50 -WYP C9 C4 C1 128.983 3.00 -WYP C4 N1 C3 106.135 1.50 -WYP C4 C1 C2 108.413 3.00 -WYP C4 C1 H9 125.330 3.00 -WYP C2 C1 H9 126.258 1.50 -WYP C11 C12 C14 128.749 3.00 -WYP C11 C12 N3 109.051 2.03 -WYP C14 C12 N3 122.201 3.00 -WYP C10 C11 C12 107.995 3.00 -WYP C10 C11 H10 125.406 1.50 -WYP C12 C11 H10 126.598 1.50 -WYP C12 N3 C13 106.135 1.50 -WYP C10 C13 N3 108.406 1.50 -WYP C10 C13 C20 128.983 3.00 -WYP N3 C13 C20 122.611 3.00 -WYP C11 C10 C13 108.413 3.00 -WYP C11 C10 H11 126.258 1.50 -WYP C13 C10 H11 125.330 3.00 -WYP C13 C20 C29 116.754 3.00 -WYP C13 C20 C17 126.493 3.00 -WYP C29 C20 C17 116.754 3.00 -WYP C34 C29 C20 120.750 1.50 -WYP C34 C29 C30 118.500 1.50 -WYP C20 C29 C30 120.750 1.50 -WYP C33 C34 C29 120.559 1.50 -WYP C33 C34 H12 119.724 1.50 -WYP C29 C34 H12 119.717 1.50 -WYP C34 C33 C32 120.230 1.50 -WYP C34 C33 H13 119.830 1.50 -WYP C32 C33 H13 119.940 1.50 -WYP C33 C32 C31 119.922 1.50 -WYP C33 C32 H14 120.039 1.50 -WYP C31 C32 H14 120.039 1.50 -WYP C32 C31 C30 120.230 1.50 -WYP C32 C31 H15 119.940 1.50 -WYP C30 C31 H15 119.830 1.50 -WYP C29 C30 C31 120.559 1.50 -WYP C29 C30 H16 119.717 1.50 -WYP C31 C30 H16 119.724 1.50 -WYP C20 C17 C16 128.983 3.00 -WYP C20 C17 N4 122.611 3.00 -WYP C16 C17 N4 108.406 1.50 -WYP C17 C16 C15 108.413 3.00 -WYP C17 C16 H17 125.330 3.00 -WYP C15 C16 H17 126.258 1.50 -WYP C17 N4 C18 106.135 1.50 -WYP N4 C18 C15 109.051 2.03 -WYP N4 C18 C19 122.380 3.00 -WYP C15 C18 C19 128.569 3.00 -WYP C16 C15 C18 107.995 3.00 -WYP C16 C15 H18 125.406 1.50 -WYP C18 C15 H18 126.598 1.50 -WYP C18 C19 C3 124.237 3.00 -WYP C18 C19 H19 117.882 3.00 -WYP C3 C19 H19 117.882 3.00 -WYP N1 C3 C19 122.380 3.00 -WYP N1 C3 C2 109.051 2.03 -WYP C19 C3 C2 128.569 3.00 -WYP C3 C2 C1 107.995 3.00 -WYP C3 C2 H20 126.598 1.50 -WYP C1 C2 H20 125.406 1.50 -WYP N4 FE N2 180.0 5.0 -WYP N4 FE N1 90.0 5.0 -WYP N4 FE N3 90.0 5.0 -WYP N2 FE N1 90.0 5.0 -WYP N2 FE N3 90.0 5.0 -WYP N1 FE N3 180.0 5.0 +WYP FE N3 C12 126.9325 5.0 +WYP FE N3 C13 126.9325 5.0 +WYP FE N2 C8 126.9325 5.0 +WYP FE N2 C7 126.9325 5.0 +WYP FE N4 C17 126.9325 5.0 +WYP FE N4 C18 126.9325 5.0 +WYP FE N1 C4 126.9325 5.0 +WYP FE N1 C3 126.9325 5.0 +WYP C21 C22 H1 180.000 3.00 +WYP C22 C21 C14 180.000 3.00 +WYP C21 C14 C12 117.915 3.00 +WYP C21 C14 C8 117.915 3.00 +WYP C12 C14 C8 124.170 3.00 +WYP C14 C8 C5 128.749 3.00 +WYP C14 C8 N2 122.201 3.00 +WYP C5 C8 N2 109.051 2.03 +WYP C8 C5 C6 107.995 3.00 +WYP C8 C5 H2 126.598 1.50 +WYP C6 C5 H2 125.406 1.50 +WYP C8 N2 C7 106.135 1.50 +WYP N2 C7 C6 108.406 1.50 +WYP N2 C7 C9 122.611 3.00 +WYP C6 C7 C9 128.983 3.00 +WYP C5 C6 C7 108.413 3.00 +WYP C5 C6 H3 126.258 1.50 +WYP C7 C6 H3 125.330 3.00 +WYP C7 C9 C4 126.493 3.00 +WYP C7 C9 C23 116.754 3.00 +WYP C4 C9 C23 116.754 3.00 +WYP C24 C23 C9 120.750 1.50 +WYP C24 C23 C28 118.500 1.50 +WYP C9 C23 C28 120.750 1.50 +WYP C23 C28 C27 120.559 1.50 +WYP C23 C28 H4 119.717 1.50 +WYP C27 C28 H4 119.724 1.50 +WYP C26 C27 C28 120.230 1.50 +WYP C26 C27 H5 119.940 1.50 +WYP C28 C27 H5 119.830 1.50 +WYP C25 C26 C27 119.922 1.50 +WYP C25 C26 H6 120.039 1.50 +WYP C27 C26 H6 120.039 1.50 +WYP C24 C25 C26 120.230 1.50 +WYP C24 C25 H7 119.830 1.50 +WYP C26 C25 H7 119.940 1.50 +WYP C25 C24 C23 120.559 1.50 +WYP C25 C24 H8 119.724 1.50 +WYP C23 C24 H8 119.717 1.50 +WYP N1 C4 C9 122.611 3.00 +WYP N1 C4 C1 108.406 1.50 +WYP C9 C4 C1 128.983 3.00 +WYP C4 N1 C3 106.135 1.50 +WYP C4 C1 C2 108.413 3.00 +WYP C4 C1 H9 125.330 3.00 +WYP C2 C1 H9 126.258 1.50 +WYP C11 C12 C14 128.749 3.00 +WYP C11 C12 N3 109.051 2.03 +WYP C14 C12 N3 122.201 3.00 +WYP C10 C11 C12 107.995 3.00 +WYP C10 C11 H10 125.406 1.50 +WYP C12 C11 H10 126.598 1.50 +WYP C12 N3 C13 106.135 1.50 +WYP C10 C13 N3 108.406 1.50 +WYP C10 C13 C20 128.983 3.00 +WYP N3 C13 C20 122.611 3.00 +WYP C11 C10 C13 108.413 3.00 +WYP C11 C10 H11 126.258 1.50 +WYP C13 C10 H11 125.330 3.00 +WYP C13 C20 C29 116.754 3.00 +WYP C13 C20 C17 126.493 3.00 +WYP C29 C20 C17 116.754 3.00 +WYP C34 C29 C20 120.750 1.50 +WYP C34 C29 C30 118.500 1.50 +WYP C20 C29 C30 120.750 1.50 +WYP C33 C34 C29 120.559 1.50 +WYP C33 C34 H12 119.724 1.50 +WYP C29 C34 H12 119.717 1.50 +WYP C34 C33 C32 120.230 1.50 +WYP C34 C33 H13 119.830 1.50 +WYP C32 C33 H13 119.940 1.50 +WYP C33 C32 C31 119.922 1.50 +WYP C33 C32 H14 120.039 1.50 +WYP C31 C32 H14 120.039 1.50 +WYP C32 C31 C30 120.230 1.50 +WYP C32 C31 H15 119.940 1.50 +WYP C30 C31 H15 119.830 1.50 +WYP C29 C30 C31 120.559 1.50 +WYP C29 C30 H16 119.717 1.50 +WYP C31 C30 H16 119.724 1.50 +WYP C20 C17 C16 128.983 3.00 +WYP C20 C17 N4 122.611 3.00 +WYP C16 C17 N4 108.406 1.50 +WYP C17 C16 C15 108.413 3.00 +WYP C17 C16 H17 125.330 3.00 +WYP C15 C16 H17 126.258 1.50 +WYP C17 N4 C18 106.135 1.50 +WYP N4 C18 C15 109.051 2.03 +WYP N4 C18 C19 122.380 3.00 +WYP C15 C18 C19 128.569 3.00 +WYP C16 C15 C18 107.995 3.00 +WYP C16 C15 H18 125.406 1.50 +WYP C18 C15 H18 126.598 1.50 +WYP C18 C19 C3 124.237 3.00 +WYP C18 C19 H19 117.882 3.00 +WYP C3 C19 H19 117.882 3.00 +WYP N1 C3 C19 122.380 3.00 +WYP N1 C3 C2 109.051 2.03 +WYP C19 C3 C2 128.569 3.00 +WYP C3 C2 C1 107.995 3.00 +WYP C3 C2 H20 126.598 1.50 +WYP C1 C2 H20 125.406 1.50 +WYP N4 FE N2 172.48 12.51 +WYP N4 FE N1 89.77 6.92 +WYP N4 FE N3 89.77 6.92 +WYP N2 FE N1 89.77 6.92 +WYP N2 FE N3 89.77 6.92 +WYP N1 FE N3 172.48 12.51 loop_ _chem_comp_tor.comp_id @@ -349,90 +356,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WYP other_tor_1 C14 C21 C22 H1 180.000 20.0 1 -WYP const_57 C26 C27 C28 C23 0.000 0.0 1 -WYP const_60 H5 C27 C28 H4 0.000 0.0 1 -WYP const_53 C25 C26 C27 C28 0.000 0.0 1 -WYP const_56 H6 C26 C27 H5 0.000 0.0 1 -WYP const_49 C24 C25 C26 C27 0.000 0.0 1 -WYP const_52 H7 C25 C26 H6 0.000 0.0 1 -WYP const_45 C23 C24 C25 C26 0.000 0.0 1 -WYP const_48 H8 C24 C25 H7 0.000 0.0 1 -WYP const_29 C1 C4 N1 C3 0.000 0.0 1 -WYP const_145 C2 C1 C4 N1 0.000 0.0 1 -WYP const_148 H9 C1 C4 C9 0.000 0.0 1 -WYP const_31 C2 C3 N1 C4 0.000 0.0 1 -WYP const_37 C4 C1 C2 C3 0.000 0.0 1 -WYP const_40 H9 C1 C2 H20 0.000 0.0 1 -WYP const_sp2_sp2_1 C10 C11 C12 N3 0.000 0.0 1 -WYP const_sp2_sp2_4 H10 C11 C12 C14 0.000 0.0 1 -WYP const_99 C11 C12 N3 C13 0.000 0.0 1 -WYP const_sp2_sp2_5 C13 C10 C11 C12 0.000 0.0 1 -WYP const_sp2_sp2_8 H11 C10 C11 H10 0.000 0.0 1 -WYP other_tor_2 C22 C21 C14 C12 90.000 20.0 1 -WYP const_13 C10 C13 N3 C12 0.000 0.0 1 -WYP const_sp2_sp2_9 C11 C10 C13 N3 0.000 0.0 1 -WYP const_12 H11 C10 C13 C20 0.000 0.0 1 -WYP sp2_sp2_105 C10 C13 C20 C29 180.000 5.0 2 -WYP sp2_sp2_108 N3 C13 C20 C17 180.000 5.0 2 -WYP sp2_sp2_109 C13 C20 C29 C34 180.000 5.0 2 -WYP sp2_sp2_112 C17 C20 C29 C30 180.000 5.0 2 -WYP sp2_sp2_117 C16 C17 C20 C13 180.000 5.0 2 -WYP sp2_sp2_120 N4 C17 C20 C29 180.000 5.0 2 -WYP const_61 C30 C29 C34 C33 0.000 0.0 1 -WYP const_64 C20 C29 C34 H12 0.000 0.0 1 -WYP const_113 C34 C29 C30 C31 0.000 0.0 1 -WYP const_116 C20 C29 C30 H16 0.000 0.0 1 -WYP const_65 C32 C33 C34 C29 0.000 0.0 1 -WYP const_68 H13 C33 C34 H12 0.000 0.0 1 -WYP const_69 C31 C32 C33 C34 0.000 0.0 1 -WYP const_72 H14 C32 C33 H13 0.000 0.0 1 -WYP const_73 C30 C31 C32 C33 0.000 0.0 1 -WYP const_76 H15 C31 C32 H14 0.000 0.0 1 -WYP const_77 C29 C30 C31 C32 0.000 0.0 1 -WYP const_80 H16 C30 C31 H15 0.000 0.0 1 -WYP sp2_sp2_95 C11 C12 C14 C8 180.000 5.0 2 -WYP sp2_sp2_98 N3 C12 C14 C21 180.000 5.0 2 -WYP sp2_sp2_101 C12 C14 C8 C5 180.000 5.0 2 -WYP sp2_sp2_104 C21 C14 C8 N2 180.000 5.0 2 -WYP const_15 C15 C16 C17 N4 0.000 0.0 1 -WYP const_18 H17 C16 C17 C20 0.000 0.0 1 -WYP const_123 C16 C17 N4 C18 0.000 0.0 1 -WYP const_19 C18 C15 C16 C17 0.000 0.0 1 -WYP const_22 H18 C15 C16 H17 0.000 0.0 1 -WYP const_27 C15 C18 N4 C17 0.000 0.0 1 -WYP const_23 C16 C15 C18 N4 0.000 0.0 1 -WYP const_26 H18 C15 C18 C19 0.000 0.0 1 -WYP sp2_sp2_129 C15 C18 C19 C3 180.000 5.0 2 -WYP sp2_sp2_132 N4 C18 C19 H19 180.000 5.0 2 -WYP sp2_sp2_141 C18 C19 C3 C2 180.000 5.0 2 -WYP sp2_sp2_144 H19 C19 C3 N1 180.000 5.0 2 -WYP const_33 C1 C2 C3 N1 0.000 0.0 1 -WYP const_36 H20 C2 C3 C19 0.000 0.0 1 -WYP const_81 C6 C5 C8 N2 0.000 0.0 1 -WYP const_84 H2 C5 C8 C14 0.000 0.0 1 -WYP const_121 C5 C8 N2 C7 0.000 0.0 1 -WYP const_85 C8 C5 C6 C7 0.000 0.0 1 -WYP const_88 H2 C5 C6 H3 0.000 0.0 1 -WYP const_93 C6 C7 N2 C8 0.000 0.0 1 -WYP const_89 C5 C6 C7 N2 0.000 0.0 1 -WYP const_92 H3 C6 C7 C9 0.000 0.0 1 -WYP sp2_sp2_125 C6 C7 C9 C4 180.000 5.0 2 -WYP sp2_sp2_128 N2 C7 C9 C23 180.000 5.0 2 -WYP sp2_sp2_133 C1 C4 C9 C7 180.000 5.0 2 -WYP sp2_sp2_136 N1 C4 C9 C23 180.000 5.0 2 -WYP sp2_sp2_137 C24 C23 C9 C7 180.000 5.0 2 -WYP sp2_sp2_140 C28 C23 C9 C4 180.000 5.0 2 -WYP const_149 C24 C23 C28 C27 0.000 0.0 1 -WYP const_152 C9 C23 C28 H4 0.000 0.0 1 -WYP const_41 C28 C23 C24 C25 0.000 0.0 1 -WYP const_44 C9 C23 C24 H8 0.000 0.0 1 +WYP const_0 C26 C27 C28 C23 0.000 0.0 1 +WYP const_1 C25 C26 C27 C28 0.000 0.0 1 +WYP const_2 C24 C25 C26 C27 0.000 0.0 1 +WYP const_3 C23 C24 C25 C26 0.000 0.0 1 +WYP const_4 C9 C4 N1 C3 180.000 0.0 1 +WYP const_5 C2 C1 C4 C9 180.000 0.0 1 +WYP const_6 C19 C3 N1 C4 180.000 0.0 1 +WYP const_7 C4 C1 C2 C3 0.000 0.0 1 +WYP const_8 C10 C11 C12 C14 180.000 0.0 1 +WYP const_9 C14 C12 N3 C13 180.000 0.0 1 +WYP const_10 C13 C10 C11 C12 0.000 0.0 1 +WYP const_11 C20 C13 N3 C12 180.000 0.0 1 +WYP const_12 C11 C10 C13 C20 180.000 0.0 1 +WYP sp2_sp2_1 C10 C13 C20 C29 180.000 5.0 2 +WYP sp2_sp2_2 C13 C20 C29 C34 180.000 5.0 2 +WYP sp2_sp2_3 C16 C17 C20 C13 180.000 5.0 2 +WYP const_13 C20 C29 C34 C33 180.000 0.0 1 +WYP const_14 C20 C29 C30 C31 180.000 0.0 1 +WYP const_15 C32 C33 C34 C29 0.000 0.0 1 +WYP const_16 C31 C32 C33 C34 0.000 0.0 1 +WYP const_17 C30 C31 C32 C33 0.000 0.0 1 +WYP const_18 C29 C30 C31 C32 0.000 0.0 1 +WYP sp2_sp2_4 C11 C12 C14 C21 0.000 5.0 2 +WYP sp2_sp2_5 C21 C14 C8 C5 0.000 5.0 2 +WYP const_19 C15 C16 C17 C20 180.000 0.0 1 +WYP const_20 C20 C17 N4 C18 180.000 0.0 1 +WYP const_21 C18 C15 C16 C17 0.000 0.0 1 +WYP const_22 C19 C18 N4 C17 180.000 0.0 1 +WYP const_23 C16 C15 C18 C19 180.000 0.0 1 +WYP sp2_sp2_6 N4 C18 C19 C3 0.000 5.0 2 +WYP sp2_sp2_7 C18 C19 C3 N1 0.000 5.0 2 +WYP const_24 C1 C2 C3 C19 180.000 0.0 1 +WYP const_25 C6 C5 C8 C14 180.000 0.0 1 +WYP const_26 C14 C8 N2 C7 180.000 0.0 1 +WYP const_27 C8 C5 C6 C7 0.000 0.0 1 +WYP const_28 C9 C7 N2 C8 180.000 0.0 1 +WYP const_29 C5 C6 C7 C9 180.000 0.0 1 +WYP sp2_sp2_8 N2 C7 C9 C4 0.000 5.0 2 +WYP sp2_sp2_9 N1 C4 C9 C7 0.000 5.0 2 +WYP sp2_sp2_10 C24 C23 C9 C7 180.000 5.0 2 +WYP const_30 C9 C23 C28 C27 180.000 0.0 1 +WYP const_31 C9 C23 C24 C25 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +WYP plan-11 FE 0.060 +WYP plan-11 N3 0.060 +WYP plan-11 C12 0.060 +WYP plan-11 C13 0.060 +WYP plan-12 FE 0.060 +WYP plan-12 N2 0.060 +WYP plan-12 C8 0.060 +WYP plan-12 C7 0.060 +WYP plan-13 FE 0.060 +WYP plan-13 N4 0.060 +WYP plan-13 C17 0.060 +WYP plan-13 C18 0.060 +WYP plan-14 FE 0.060 +WYP plan-14 N1 0.060 +WYP plan-14 C4 0.060 +WYP plan-14 C3 0.060 WYP plan-1 C23 0.020 WYP plan-1 C24 0.020 WYP plan-1 C25 0.020 @@ -553,14 +540,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WYP acedrg 290 "dictionary generator" -WYP acedrg_database 12 "data source" -WYP rdkit 2019.09.1 "Chemoinformatics tool" -WYP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WYP servalcat 0.4.62 'optimization tool' +WYP acedrg 311 'dictionary generator' +WYP 'acedrg_database' 12 'data source' +WYP rdkit 2019.09.1 'Chemoinformatics tool' +WYP servalcat 0.4.93 'optimization tool' +WYP metalCoord 0.1.63 'metal coordination analysis' diff --git a/w/WZN.cif b/w/WZN.cif index f2db57f477..46611e5332 100644 --- a/w/WZN.cif +++ b/w/WZN.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level WZN WZN . NON-POLYMER 111 64 . data_comp_WZN - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,143 +20,143 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -WZN IR07 IR07 IR IR 2.00 -24.725 -15.408 -4.320 -WZN C01 C01 C CR16 0 -25.049 -14.705 -1.343 -WZN C02 C02 C CR16 0 -23.274 -12.607 -1.602 -WZN C03 C03 C CSP -1 -24.295 -14.584 -2.523 -WZN C04 C04 C CR16 0 -24.950 -13.778 -0.340 -WZN C05 C05 C CR16 0 -24.059 -12.734 -0.460 -WZN C06 C06 C CR6 0 -23.387 -13.525 -2.678 -WZN C08 C08 C CR6 0 -22.637 -13.461 -3.967 -WZN C09 C09 C CR66 0 -21.270 -13.380 -6.365 -WZN C11 C11 C CR16 0 -21.629 -12.477 -4.192 -WZN C12 C12 C CR16 0 -20.964 -12.439 -5.372 -WZN C13 C13 C CR66 0 -22.280 -14.335 -6.091 -WZN C15 C15 C CSP -1 -23.434 -16.912 -3.922 -WZN C16 C16 C CR16 0 -22.142 -18.134 -1.798 -WZN C17 C17 C CR16 0 -22.046 -17.080 -3.940 -WZN C18 C18 C CR6 0 -24.198 -17.579 -2.966 -WZN C19 C19 C CR16 0 -23.535 -18.110 -1.845 -WZN C20 C20 C CR16 0 -21.406 -17.642 -2.864 -WZN C21 C21 C CR6 0 -25.661 -17.661 -3.169 -WZN C22 C22 C CR66 0 -28.369 -17.829 -3.577 -WZN C24 C24 C CR16 0 -26.305 -18.923 -3.106 -WZN C25 C25 C CR16 0 -27.644 -19.002 -3.304 -WZN C26 C26 C CR66 0 -27.661 -16.602 -3.643 -WZN C27 C27 C CR16 0 -27.549 -11.913 -6.360 -WZN C28 C28 C CR16 0 -26.053 -12.516 -4.642 -WZN C29 C29 C CR6 0 -26.374 -13.999 -6.373 -WZN C30 C30 C CR16 0 -27.284 -13.123 -6.965 -WZN C31 C31 C CR16 0 -26.929 -11.604 -5.179 -WZN C32 C32 C CR6 0 -26.043 -15.330 -6.960 -WZN C33 C33 C CR6 0 -25.382 -17.836 -7.889 -WZN C35 C35 C CR16 0 -26.046 -15.578 -8.330 -WZN C36 C36 C CR16 0 -25.722 -16.842 -8.781 -WZN C37 C37 C CR16 0 -25.399 -17.507 -6.548 -WZN C38 C38 C CR16 0 -22.584 -15.282 -7.089 -WZN C39 C39 C CR16 0 -21.923 -15.276 -8.282 -WZN C40 C40 C CR16 0 -20.928 -14.329 -8.547 -WZN C41 C41 C CR16 0 -20.607 -13.398 -7.613 -WZN C42 C42 C CR16 0 -28.383 -15.423 -3.916 -WZN C43 C43 C CR16 0 -29.734 -15.466 -4.107 -WZN C44 C44 C CR16 0 -30.430 -16.679 -4.041 -WZN C45 C45 C CR16 0 -29.767 -17.838 -3.787 -WZN C46 C46 C CH2 0 -25.016 -19.232 -8.341 -WZN C48 C48 C C 0 -22.829 -19.876 -7.355 -WZN C49 C49 C CH1 0 -21.330 -20.125 -7.567 -WZN C50 C50 C CH2 0 -21.080 -21.640 -7.725 -WZN C53 C53 C CR6 0 -19.645 -22.053 -7.936 -WZN C54 C54 C C 0 -19.711 -18.502 -6.434 -WZN C56 C56 C CT 0 -18.131 -17.867 -8.280 -WZN C57 C57 C CR16 0 -18.820 -22.397 -6.874 -WZN C58 C58 C CR16 0 -17.512 -22.774 -7.113 -WZN C60 C60 C CR16 0 -17.765 -22.512 -9.350 -WZN C61 C61 C CR16 0 -19.083 -22.124 -9.204 -WZN C63 C63 C CH3 0 -17.628 -16.478 -7.902 -WZN C64 C64 C CH3 0 -17.146 -18.963 -7.877 -WZN C65 C65 C CH3 0 -18.485 -17.952 -9.759 -WZN N10 N10 N NRD6 0 -22.960 -14.363 -4.903 -WZN N14 N14 N NRD6 0 -25.775 -13.710 -5.199 -WZN N23 N23 N NRD6 0 -26.308 -16.535 -3.460 -WZN N34 N34 N NRD6 0 -25.685 -16.285 -6.083 -WZN N47 N47 N NH1 0 -23.574 -19.466 -8.403 -WZN N52 N52 N NH1 0 -20.564 -19.555 -6.464 -WZN N59 N59 N NRD6 0 -16.974 -22.837 -8.330 -WZN O51 O51 O O 0 -23.299 -20.072 -6.222 -WZN O55 O55 O O 0 -19.478 -18.002 -7.667 -WZN O62 O62 O O 0 -19.226 -18.066 -5.405 -WZN H1 H1 H H 0 -25.633 -15.425 -1.218 -WZN H2 H2 H H 0 -22.673 -11.889 -1.646 -WZN H3 H3 H H 0 -25.482 -13.861 0.441 -WZN H4 H4 H H 0 -23.980 -12.103 0.238 -WZN H5 H5 H H 0 -21.425 -11.850 -3.524 -WZN H6 H6 H H 0 -20.293 -11.794 -5.525 -WZN H7 H7 H H 0 -21.701 -18.507 -1.052 -WZN H8 H8 H H 0 -21.546 -16.790 -4.680 -WZN H9 H9 H H 0 -24.023 -18.482 -1.136 -WZN H10 H10 H H 0 -20.459 -17.703 -2.853 -WZN H11 H11 H H 0 -25.802 -19.697 -2.917 -WZN H12 H12 H H 0 -28.092 -19.830 -3.250 -WZN H13 H13 H H 0 -28.154 -11.307 -6.755 -WZN H14 H14 H H 0 -25.633 -12.302 -3.828 -WZN H15 H15 H H 0 -27.704 -13.345 -7.780 -WZN H16 H16 H H 0 -27.096 -10.784 -4.745 -WZN H17 H17 H H 0 -26.282 -14.900 -8.944 -WZN H18 H18 H H 0 -25.732 -17.023 -9.707 -WZN H19 H19 H H 0 -25.159 -18.175 -5.926 -WZN H20 H20 H H 0 -23.232 -15.921 -6.928 -WZN H21 H21 H H 0 -22.141 -15.920 -8.938 -WZN H22 H22 H H 0 -20.480 -14.337 -9.378 -WZN H23 H23 H H 0 -19.935 -12.765 -7.796 -WZN H24 H24 H H 0 -27.934 -14.604 -3.957 -WZN H25 H25 H H 0 -30.203 -14.667 -4.287 -WZN H26 H26 H H 0 -31.364 -16.692 -4.177 -WZN H27 H27 H H 0 -30.243 -18.648 -3.740 -WZN H28 H28 H H 0 -25.422 -19.884 -7.729 -WZN H29 H29 H H 0 -25.397 -19.389 -9.232 -WZN H30 H30 H H 0 -21.066 -19.693 -8.416 -WZN H31 H31 H H 0 -21.422 -22.092 -6.926 -WZN H32 H32 H H 0 -21.612 -21.961 -8.481 -WZN H33 H33 H H 0 -19.149 -22.368 -5.994 -WZN H34 H34 H H 0 -16.969 -23.000 -6.376 -WZN H35 H35 H H 0 -17.403 -22.550 -10.220 -WZN H36 H36 H H 0 -19.598 -21.904 -9.959 -WZN H37 H37 H H 0 -18.306 -15.813 -8.115 -WZN H38 H38 H H 0 -16.812 -16.274 -8.394 -WZN H39 H39 H H 0 -17.443 -16.444 -6.947 -WZN H40 H40 H H 0 -16.909 -18.868 -6.937 -WZN H41 H41 H H 0 -16.338 -18.898 -8.417 -WZN H42 H42 H H 0 -17.554 -19.835 -8.012 -WZN H43 H43 H H 0 -18.872 -18.824 -9.954 -WZN H44 H44 H H 0 -17.685 -17.827 -10.301 -WZN H45 H45 H H 0 -19.135 -17.263 -9.983 -WZN H46 H46 H H 0 -23.203 -19.327 -9.198 -WZN H47 H47 H H 0 -20.705 -19.931 -5.685 +WZN IR07 IR07 IR IR 2.00 -24.793 -15.393 -4.526 +WZN C01 C01 C CR16 0 -25.296 -14.649 -1.622 +WZN C02 C02 C CR16 0 -23.512 -12.557 -1.730 +WZN C03 C03 C CR6 -1 -24.512 -14.462 -2.763 +WZN C04 C04 C CR16 0 -25.192 -13.796 -0.556 +WZN C05 C05 C CR16 0 -24.302 -12.754 -0.610 +WZN C06 C06 C CR6 0 -23.599 -13.418 -2.833 +WZN C08 C08 C CR6 0 -22.799 -13.291 -4.090 +WZN C09 C09 C CR66 0 -21.368 -13.146 -6.441 +WZN C11 C11 C CR16 0 -21.820 -12.278 -4.269 +WZN C12 C12 C CR16 0 -21.120 -12.204 -5.432 +WZN C13 C13 C CR66 0 -22.357 -14.133 -6.207 +WZN C15 C15 C CR6 -1 -23.561 -16.843 -3.843 +WZN C16 C16 C CR16 0 -22.087 -18.610 -2.307 +WZN C17 C17 C CR16 0 -22.158 -16.810 -3.840 +WZN C18 C18 C CR6 0 -24.232 -17.805 -3.104 +WZN C19 C19 C CR16 0 -23.470 -18.673 -2.307 +WZN C20 C20 C CR16 0 -21.434 -17.678 -3.068 +WZN C21 C21 C CR6 0 -25.725 -17.796 -3.146 +WZN C22 C22 C CR66 0 -28.473 -17.735 -3.285 +WZN C24 C24 C CR16 0 -26.489 -18.886 -2.649 +WZN C25 C25 C CR16 0 -27.846 -18.851 -2.713 +WZN C26 C26 C CR66 0 -27.659 -16.685 -3.779 +WZN C27 C27 C CR16 0 -27.177 -11.831 -7.061 +WZN C28 C28 C CR16 0 -26.076 -12.545 -5.103 +WZN C29 C29 C CR6 0 -26.298 -14.049 -6.835 +WZN C30 C30 C CR16 0 -26.957 -13.081 -7.598 +WZN C31 C31 C CR16 0 -26.729 -11.555 -5.796 +WZN C32 C32 C CR6 0 -26.006 -15.432 -7.315 +WZN C33 C33 C CR6 0 -25.399 -18.032 -7.991 +WZN C35 C35 C CR16 0 -26.167 -15.854 -8.633 +WZN C36 C36 C CR16 0 -25.852 -17.158 -8.957 +WZN C37 C37 C CR16 0 -25.282 -17.540 -6.705 +WZN C38 C38 C CR16 0 -22.597 -15.077 -7.226 +WZN C39 C39 C CR16 0 -21.896 -15.042 -8.396 +WZN C40 C40 C CR16 0 -20.925 -14.062 -8.620 +WZN C41 C41 C CR16 0 -20.665 -13.131 -7.667 +WZN C42 C42 C CR16 0 -28.303 -15.569 -4.350 +WZN C43 C43 C CR16 0 -29.664 -15.503 -4.418 +WZN C44 C44 C CR16 0 -30.459 -16.542 -3.928 +WZN C45 C45 C CR16 0 -29.881 -17.639 -3.375 +WZN C46 C46 C CH2 0 -25.041 -19.467 -8.304 +WZN C48 C48 C C 0 -22.864 -20.040 -7.242 +WZN C49 C49 C CH1 0 -21.340 -20.150 -7.382 +WZN C50 C50 C CH2 0 -20.918 -21.630 -7.489 +WZN C53 C53 C CR6 0 -19.440 -21.877 -7.672 +WZN C54 C54 C C 0 -19.544 -18.730 -6.247 +WZN C56 C56 C CT 0 -17.903 -17.674 -7.870 +WZN C57 C57 C CR16 0 -18.603 -22.138 -6.595 +WZN C58 C58 C CR16 0 -17.256 -22.359 -6.810 +WZN C60 C60 C CR16 0 -17.490 -22.093 -9.048 +WZN C61 C61 C CR16 0 -18.847 -21.860 -8.927 +WZN C63 C63 C CH3 0 -17.974 -16.246 -7.330 +WZN C64 C64 C CH3 0 -16.635 -18.392 -7.424 +WZN C65 C65 C CH3 0 -18.047 -17.684 -9.386 +WZN N10 N10 N NRD6 1 -23.081 -14.188 -5.034 +WZN N14 N14 N NRD6 1 -25.844 -13.778 -5.593 +WZN N23 N23 N NRD6 1 -26.281 -16.732 -3.724 +WZN N34 N34 N NRD6 1 -25.548 -16.273 -6.369 +WZN N47 N47 N NH1 0 -23.597 -19.708 -8.328 +WZN N52 N52 N NH1 0 -20.657 -19.504 -6.267 +WZN N59 N59 N NRD6 0 -16.689 -22.341 -8.014 +WZN O51 O51 O O 0 -23.364 -20.272 -6.129 +WZN O55 O55 O O 0 -19.112 -18.458 -7.503 +WZN O62 O62 O O 0 -19.016 -18.366 -5.211 +WZN H1 H1 H H 0 -25.910 -15.357 -1.572 +WZN H2 H2 H H 0 -22.911 -11.833 -1.737 +WZN H3 H3 H H 0 -25.725 -13.922 0.213 +WZN H4 H4 H H 0 -24.226 -12.165 0.124 +WZN H5 H5 H H 0 -21.652 -11.647 -3.588 +WZN H6 H6 H H 0 -20.463 -11.538 -5.555 +WZN H7 H7 H H 0 -21.591 -19.213 -1.775 +WZN H8 H8 H H 0 -21.693 -16.181 -4.353 +WZN H9 H9 H H 0 -23.892 -19.325 -1.774 +WZN H10 H10 H H 0 -20.491 -17.641 -3.060 +WZN H11 H11 H H 0 -26.064 -19.634 -2.263 +WZN H12 H12 H H 0 -28.361 -19.564 -2.373 +WZN H13 H13 H H 0 -27.628 -11.172 -7.562 +WZN H14 H14 H H 0 -25.774 -12.350 -4.236 +WZN H15 H15 H H 0 -27.269 -13.280 -8.464 +WZN H16 H16 H H 0 -26.864 -10.706 -5.410 +WZN H17 H17 H H 0 -26.471 -15.261 -9.301 +WZN H18 H18 H H 0 -25.956 -17.454 -9.848 +WZN H19 H19 H H 0 -24.959 -18.121 -6.033 +WZN H20 H20 H H 0 -23.223 -15.738 -7.093 +WZN H21 H21 H H 0 -22.072 -15.686 -9.063 +WZN H22 H22 H H 0 -20.448 -14.050 -9.435 +WZN H23 H23 H H 0 -20.006 -12.477 -7.822 +WZN H24 H24 H H 0 -27.799 -14.869 -4.672 +WZN H25 H25 H H 0 -30.074 -14.744 -4.803 +WZN H26 H26 H H 0 -31.400 -16.483 -3.983 +WZN H27 H27 H H 0 -30.421 -18.335 -3.044 +WZN H28 H28 H H 0 -25.457 -20.054 -7.637 +WZN H29 H29 H H 0 -25.412 -19.706 -9.181 +WZN H30 H30 H H 0 -21.089 -19.702 -8.228 +WZN H31 H31 H H 0 -21.216 -22.093 -6.680 +WZN H32 H32 H H 0 -21.398 -22.032 -8.241 +WZN H33 H33 H H 0 -18.952 -22.161 -5.723 +WZN H34 H34 H H 0 -16.706 -22.533 -6.064 +WZN H35 H35 H H 0 -17.108 -22.076 -9.910 +WZN H36 H36 H H 0 -19.367 -21.690 -9.691 +WZN H37 H37 H H 0 -18.838 -15.858 -7.546 +WZN H38 H38 H H 0 -17.268 -15.704 -7.726 +WZN H39 H39 H H 0 -17.865 -16.253 -6.363 +WZN H40 H40 H H 0 -16.583 -18.394 -6.452 +WZN H41 H41 H H 0 -15.851 -17.941 -7.787 +WZN H42 H42 H H 0 -16.651 -19.313 -7.740 +WZN H43 H43 H H 0 -18.055 -18.603 -9.709 +WZN H44 H44 H H 0 -17.304 -17.206 -9.795 +WZN H45 H45 H H 0 -18.884 -17.256 -9.640 +WZN H46 H46 H H 0 -23.214 -19.628 -9.125 +WZN H47 H47 H H 0 -21.023 -19.644 -5.483 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -WZN C01 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} -WZN C02 C[6](C[6]C[6a]C[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} -WZN C03 C[6](C[6]C[6a]C[6])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} -WZN C04 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -WZN C05 C[6](C[6]C[6]H)2(H){1|C<2>,1|C<3>,1|H<1>} -WZN C06 C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)(C[6]C[6]){3|C<3>,3|H<1>} -WZN C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]2){2|H<1>,4|C<3>} +WZN C01 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +WZN C02 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +WZN C03 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +WZN C04 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +WZN C05 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +WZN C06 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +WZN C08 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} WZN C09 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} -WZN C11 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[6])(H){1|C<2>,3|C<3>} +WZN C11 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} WZN C12 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} WZN C13 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} -WZN C15 C[6](C[6]C[6a]C[6])(C[6]C[6]H){1|N<2>,2|C<3>,2|H<1>} -WZN C16 C[6](C[6]C[6]H)2(H){1|C<2>,1|C<3>,1|H<1>} -WZN C17 C[6](C[6]C[6]H)(C[6]C[6])(H){1|H<1>,2|C<3>} -WZN C18 C[6](C[6a]C[6a]N[6a])(C[6]C[6]H)(C[6]C[6]){3|C<3>,3|H<1>} -WZN C19 C[6](C[6]C[6a]C[6])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>} -WZN C20 C[6](C[6]C[6]H)2(H){1|C<3>,1|H<1>} -WZN C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(C[6]C[6]2){2|H<1>,4|C<3>} +WZN C15 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} +WZN C16 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +WZN C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +WZN C18 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]){3|C<3>,3|H<1>} +WZN C19 C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,2|C<3>} +WZN C20 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +WZN C21 C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]H){2|H<1>,4|C<3>} WZN C22 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} -WZN C24 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[6])(H){1|C<2>,3|C<3>} +WZN C24 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,3|C<3>} WZN C25 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} WZN C26 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} WZN C27 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} @@ -192,9 +191,9 @@ WZN C61 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} WZN C63 C(CCCO)(H)3 WZN C64 C(CCCO)(H)3 WZN C65 C(CCCO)(H)3 -WZN N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6]){1|C<2>,2|H<1>,4|C<3>} +WZN N10 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} WZN N14 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} -WZN N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6]){1|C<2>,2|H<1>,4|C<3>} +WZN N23 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|C<2>,2|H<1>,4|C<3>} WZN N34 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} WZN N47 N(CC[6a]HH)(CCO)(H) WZN N52 N(CCCH)(COO)(H) @@ -202,16 +201,16 @@ WZN N59 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} WZN O51 O(CCN) WZN O55 O(CC3)(CNO) WZN O62 O(CNO) -WZN H1 H(C[6]C[6]2) -WZN H2 H(C[6]C[6]2) -WZN H3 H(C[6]C[6]2) -WZN H4 H(C[6]C[6]2) +WZN H1 H(C[6a]C[6a]2) +WZN H2 H(C[6a]C[6a]2) +WZN H3 H(C[6a]C[6a]2) +WZN H4 H(C[6a]C[6a]2) WZN H5 H(C[6a]C[6a]2) WZN H6 H(C[6a]C[6a,6a]C[6a]) -WZN H7 H(C[6]C[6]2) -WZN H8 H(C[6]C[6]2) -WZN H9 H(C[6]C[6]2) -WZN H10 H(C[6]C[6]2) +WZN H7 H(C[6a]C[6a]2) +WZN H8 H(C[6a]C[6a]2) +WZN H9 H(C[6a]C[6a]2) +WZN H10 H(C[6a]C[6a]2) WZN H11 H(C[6a]C[6a]2) WZN H12 H(C[6a]C[6a,6a]C[6a]) WZN H13 H(C[6a]C[6a]2) @@ -260,12 +259,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -WZN N34 IR07 SING n 2.15 0.03 2.15 0.03 -WZN N14 IR07 SING n 2.15 0.03 2.15 0.03 -WZN N10 IR07 SING n 2.04 0.03 2.04 0.03 -WZN IR07 N23 SING n 2.04 0.03 2.04 0.03 -WZN IR07 C15 SING n 2.01 0.02 2.01 0.02 -WZN IR07 C03 SING n 2.01 0.02 2.01 0.02 +WZN N34 IR07 SINGLE n 2.15 0.03 2.15 0.03 +WZN N14 IR07 SINGLE n 2.15 0.03 2.15 0.03 +WZN N10 IR07 SINGLE n 2.04 0.03 2.04 0.03 +WZN IR07 N23 SINGLE n 2.04 0.03 2.04 0.03 +WZN IR07 C15 SINGLE n 2.01 0.02 2.01 0.02 +WZN IR07 C03 SINGLE n 2.01 0.02 2.01 0.02 WZN C60 C61 DOUBLE y 1.382 0.0100 1.382 0.0100 WZN C60 N59 SINGLE y 1.332 0.0156 1.332 0.0156 WZN C56 C65 SINGLE n 1.512 0.0126 1.512 0.0126 @@ -305,48 +304,48 @@ WZN C09 C13 SINGLE y 1.418 0.0100 1.418 0.0100 WZN C09 C12 SINGLE y 1.409 0.0100 1.409 0.0100 WZN C54 N52 SINGLE n 1.345 0.0115 1.345 0.0115 WZN C54 O62 DOUBLE n 1.217 0.0100 1.217 0.0100 -WZN C13 N10 SINGLE y 1.361 0.0100 1.361 0.0100 -WZN C11 C12 DOUBLE y 1.361 0.0130 1.361 0.0130 +WZN C13 N10 SINGLE y 1.369 0.0100 1.369 0.0100 +WZN C11 C12 DOUBLE y 1.365 0.0112 1.365 0.0112 WZN C28 N14 SINGLE y 1.341 0.0174 1.341 0.0174 WZN C28 C31 DOUBLE y 1.376 0.0147 1.376 0.0147 -WZN C08 N10 DOUBLE y 1.320 0.0139 1.320 0.0139 +WZN C08 N10 DOUBLE y 1.323 0.0100 1.323 0.0100 WZN C42 C43 DOUBLE y 1.364 0.0110 1.364 0.0110 WZN C43 C44 SINGLE y 1.401 0.0145 1.401 0.0145 WZN C26 C42 SINGLE y 1.410 0.0138 1.410 0.0138 -WZN C08 C11 SINGLE y 1.413 0.0135 1.413 0.0135 -WZN C06 C08 SINGLE n 1.479 0.0129 1.479 0.0129 +WZN C08 C11 SINGLE y 1.413 0.0100 1.413 0.0100 +WZN C06 C08 SINGLE n 1.486 0.0100 1.486 0.0100 WZN C44 C45 DOUBLE y 1.360 0.0112 1.360 0.0112 -WZN C26 N23 DOUBLE y 1.361 0.0100 1.361 0.0100 +WZN C26 N23 DOUBLE y 1.369 0.0100 1.369 0.0100 WZN C22 C26 SINGLE y 1.418 0.0100 1.418 0.0100 -WZN C21 N23 SINGLE y 1.320 0.0139 1.320 0.0139 -WZN C15 C17 DOUBLE n 1.375 0.0197 1.375 0.0197 -WZN C17 C20 SINGLE n 1.366 0.0122 1.366 0.0122 -WZN C15 C18 SINGLE n 1.387 0.0175 1.387 0.0175 +WZN C21 N23 SINGLE y 1.323 0.0100 1.323 0.0100 +WZN C15 C17 DOUBLE y 1.391 0.0200 1.391 0.0200 +WZN C17 C20 SINGLE y 1.372 0.0133 1.372 0.0133 +WZN C15 C18 SINGLE y 1.391 0.0200 1.391 0.0200 WZN C22 C45 SINGLE y 1.414 0.0112 1.414 0.0112 WZN C22 C25 DOUBLE y 1.409 0.0100 1.409 0.0100 -WZN C18 C21 SINGLE n 1.479 0.0129 1.479 0.0129 -WZN C21 C24 DOUBLE y 1.413 0.0135 1.413 0.0135 -WZN C18 C19 DOUBLE n 1.390 0.0157 1.390 0.0157 -WZN C16 C20 DOUBLE n 1.381 0.0100 1.381 0.0100 -WZN C03 C06 SINGLE n 1.387 0.0175 1.387 0.0175 -WZN C02 C06 DOUBLE n 1.390 0.0157 1.390 0.0157 -WZN C01 C03 DOUBLE n 1.375 0.0197 1.375 0.0197 -WZN C24 C25 SINGLE y 1.361 0.0130 1.361 0.0130 -WZN C16 C19 SINGLE n 1.376 0.0200 1.376 0.0200 -WZN C02 C05 SINGLE n 1.376 0.0200 1.376 0.0200 -WZN C01 C04 SINGLE n 1.366 0.0122 1.366 0.0122 -WZN C04 C05 DOUBLE n 1.371 0.0195 1.371 0.0195 -WZN C01 H1 SINGLE n 1.085 0.0150 0.939 0.0200 -WZN C02 H2 SINGLE n 1.085 0.0150 0.938 0.0101 -WZN C04 H3 SINGLE n 1.085 0.0150 0.949 0.0200 -WZN C05 H4 SINGLE n 1.085 0.0150 0.944 0.0200 -WZN C11 H5 SINGLE n 1.085 0.0150 0.942 0.0173 +WZN C18 C21 SINGLE n 1.486 0.0100 1.486 0.0100 +WZN C21 C24 DOUBLE y 1.413 0.0100 1.413 0.0100 +WZN C18 C19 DOUBLE y 1.390 0.0141 1.390 0.0141 +WZN C16 C20 DOUBLE y 1.376 0.0151 1.376 0.0151 +WZN C03 C06 SINGLE y 1.391 0.0200 1.391 0.0200 +WZN C02 C06 DOUBLE y 1.390 0.0141 1.390 0.0141 +WZN C01 C03 DOUBLE y 1.391 0.0200 1.391 0.0200 +WZN C24 C25 SINGLE y 1.365 0.0112 1.365 0.0112 +WZN C16 C19 SINGLE y 1.385 0.0100 1.385 0.0100 +WZN C02 C05 SINGLE y 1.385 0.0100 1.385 0.0100 +WZN C01 C04 SINGLE y 1.372 0.0133 1.372 0.0133 +WZN C04 C05 DOUBLE y 1.376 0.0151 1.376 0.0151 +WZN C01 H1 SINGLE n 1.085 0.0150 0.943 0.0200 +WZN C02 H2 SINGLE n 1.085 0.0150 0.944 0.0162 +WZN C04 H3 SINGLE n 1.085 0.0150 0.944 0.0172 +WZN C05 H4 SINGLE n 1.085 0.0150 0.945 0.0183 +WZN C11 H5 SINGLE n 1.085 0.0150 0.944 0.0108 WZN C12 H6 SINGLE n 1.085 0.0150 0.943 0.0174 -WZN C16 H7 SINGLE n 1.085 0.0150 0.944 0.0200 -WZN C17 H8 SINGLE n 1.085 0.0150 0.939 0.0200 -WZN C19 H9 SINGLE n 1.085 0.0150 0.938 0.0101 -WZN C20 H10 SINGLE n 1.085 0.0150 0.949 0.0200 -WZN C24 H11 SINGLE n 1.085 0.0150 0.942 0.0173 +WZN C16 H7 SINGLE n 1.085 0.0150 0.945 0.0183 +WZN C17 H8 SINGLE n 1.085 0.0150 0.943 0.0200 +WZN C19 H9 SINGLE n 1.085 0.0150 0.944 0.0162 +WZN C20 H10 SINGLE n 1.085 0.0150 0.944 0.0172 +WZN C24 H11 SINGLE n 1.085 0.0150 0.944 0.0108 WZN C25 H12 SINGLE n 1.085 0.0150 0.943 0.0174 WZN C27 H13 SINGLE n 1.085 0.0150 0.943 0.0195 WZN C28 H14 SINGLE n 1.085 0.0150 0.944 0.0200 @@ -391,212 +390,224 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -WZN C03 C01 C04 120.163 2.62 -WZN C03 C01 H1 120.069 3.00 -WZN C04 C01 H1 119.768 3.00 -WZN C06 C02 C05 120.521 1.50 -WZN C06 C02 H2 120.328 3.00 -WZN C05 C02 H2 119.151 1.50 -WZN C06 C03 C01 120.212 1.75 -WZN C01 C04 C05 120.148 3.00 -WZN C01 C04 H3 120.008 3.00 -WZN C05 C04 H3 119.844 3.00 -WZN C02 C05 C04 120.033 1.50 -WZN C02 C05 H4 120.017 1.50 -WZN C04 C05 H4 119.950 3.00 -WZN C08 C06 C03 119.235 3.00 -WZN C08 C06 C02 121.842 3.00 -WZN C03 C06 C02 118.923 3.00 -WZN N10 C08 C11 121.270 2.04 -WZN N10 C08 C06 116.696 2.50 -WZN C11 C08 C06 122.034 3.00 -WZN C41 C09 C13 119.051 1.50 -WZN C41 C09 C12 122.216 1.50 -WZN C13 C09 C12 118.733 1.50 -WZN C12 C11 C08 119.316 1.50 -WZN C12 C11 H5 120.770 1.50 -WZN C08 C11 H5 119.914 1.50 -WZN C09 C12 C11 119.942 1.50 -WZN C09 C12 H6 119.658 1.50 -WZN C11 C12 H6 120.400 1.64 -WZN C38 C13 C09 119.291 1.50 -WZN C38 C13 N10 118.620 1.50 -WZN C09 C13 N10 122.089 1.50 -WZN C17 C15 C18 120.212 1.75 -WZN C20 C16 C19 120.033 1.50 -WZN C20 C16 H7 119.950 3.00 -WZN C19 C16 H7 120.017 1.50 -WZN C15 C17 C20 120.163 2.62 -WZN C15 C17 H8 120.069 3.00 -WZN C20 C17 H8 119.768 3.00 -WZN C15 C18 C21 119.235 3.00 -WZN C15 C18 C19 118.923 3.00 -WZN C21 C18 C19 121.842 3.00 -WZN C18 C19 C16 120.521 1.50 -WZN C18 C19 H9 120.328 3.00 -WZN C16 C19 H9 119.151 1.50 -WZN C17 C20 C16 120.148 3.00 -WZN C17 C20 H10 120.008 3.00 -WZN C16 C20 H10 119.844 3.00 -WZN N23 C21 C18 116.696 2.50 -WZN N23 C21 C24 121.270 2.04 -WZN C18 C21 C24 122.034 3.00 -WZN C26 C22 C45 119.051 1.50 -WZN C26 C22 C25 118.733 1.50 -WZN C45 C22 C25 122.216 1.50 -WZN C21 C24 C25 119.316 1.50 -WZN C21 C24 H11 119.914 1.50 -WZN C25 C24 H11 120.770 1.50 -WZN C22 C25 C24 119.942 1.50 -WZN C22 C25 H12 119.658 1.50 -WZN C24 C25 H12 120.400 1.64 -WZN C42 C26 N23 118.620 1.50 -WZN C42 C26 C22 119.291 1.50 -WZN N23 C26 C22 122.089 1.50 -WZN C30 C27 C31 119.277 1.50 -WZN C30 C27 H13 120.268 1.50 -WZN C31 C27 H13 120.455 1.50 -WZN N14 C28 C31 123.665 1.50 -WZN N14 C28 H14 117.868 1.86 -WZN C31 C28 H14 118.470 1.50 -WZN C30 C29 C32 121.334 1.50 -WZN C30 C29 N14 122.085 1.50 -WZN C32 C29 N14 116.581 1.50 -WZN C29 C30 C27 119.060 1.50 -WZN C29 C30 H15 120.367 1.50 -WZN C27 C30 H15 120.573 1.50 -WZN C27 C31 C28 118.494 1.50 -WZN C27 C31 H16 120.818 1.50 -WZN C28 C31 H16 120.683 1.50 -WZN C35 C32 C29 121.379 1.50 -WZN C35 C32 N34 121.995 1.50 -WZN C29 C32 N34 116.626 1.50 -WZN C36 C33 C46 122.157 1.50 -WZN C36 C33 C37 117.015 1.50 -WZN C46 C33 C37 120.828 1.50 -WZN C36 C35 C32 119.243 1.50 -WZN C36 C35 H17 120.391 1.50 -WZN C32 C35 H17 120.366 1.50 -WZN C35 C36 C33 120.688 1.50 -WZN C35 C36 H18 119.496 1.50 -WZN C33 C36 H18 119.815 1.50 -WZN C33 C37 N34 123.061 1.50 -WZN C33 C37 H19 118.500 1.50 -WZN N34 C37 H19 118.439 1.50 -WZN C39 C38 C13 120.245 1.50 -WZN C39 C38 H20 120.128 1.50 -WZN C13 C38 H20 119.624 1.50 -WZN C40 C39 C38 120.745 1.50 -WZN C40 C39 H21 119.708 1.50 -WZN C38 C39 H21 119.546 1.50 -WZN C39 C40 C41 120.348 1.50 -WZN C39 C40 H22 119.812 1.50 -WZN C41 C40 H22 119.842 1.50 -WZN C40 C41 C09 120.320 1.50 -WZN C40 C41 H23 119.750 1.50 -WZN C09 C41 H23 119.930 1.50 -WZN C43 C42 C26 120.245 1.50 -WZN C43 C42 H24 120.128 1.50 -WZN C26 C42 H24 119.624 1.50 -WZN C42 C43 C44 120.745 1.50 -WZN C42 C43 H25 119.546 1.50 -WZN C44 C43 H25 119.708 1.50 -WZN C43 C44 C45 120.348 1.50 -WZN C43 C44 H26 119.812 1.50 -WZN C45 C44 H26 119.842 1.50 -WZN C44 C45 C22 120.320 1.50 -WZN C44 C45 H27 119.750 1.50 -WZN C22 C45 H27 119.930 1.50 -WZN N47 C46 C33 113.441 1.50 -WZN N47 C46 H28 108.941 1.50 -WZN N47 C46 H29 108.941 1.50 -WZN C33 C46 H28 108.985 1.50 -WZN C33 C46 H29 108.985 1.50 -WZN H28 C46 H29 107.905 1.50 -WZN N47 C48 C49 116.987 2.36 -WZN N47 C48 O51 122.574 1.50 -WZN C49 C48 O51 120.438 2.59 -WZN C48 C49 C50 110.202 2.67 -WZN C48 C49 N52 110.807 3.00 -WZN C48 C49 H30 107.790 2.84 -WZN C50 C49 N52 110.577 2.04 -WZN C50 C49 H30 108.342 2.27 -WZN N52 C49 H30 108.667 2.08 -WZN C53 C50 C49 113.470 3.00 -WZN C53 C50 H31 108.859 1.50 -WZN C53 C50 H32 108.859 1.50 -WZN C49 C50 H31 108.697 1.50 -WZN C49 C50 H32 108.697 1.50 -WZN H31 C50 H32 107.843 2.16 -WZN C61 C53 C50 121.652 1.50 -WZN C61 C53 C57 116.697 1.50 -WZN C50 C53 C57 121.652 1.50 -WZN O55 C54 N52 109.945 1.50 -WZN O55 C54 O62 125.546 1.50 -WZN N52 C54 O62 124.509 1.50 -WZN C65 C56 C64 111.556 1.74 -WZN C65 C56 O55 107.310 3.00 -WZN C65 C56 C63 111.556 1.74 -WZN C64 C56 O55 107.310 3.00 -WZN C64 C56 C63 111.556 1.74 -WZN O55 C56 C63 107.310 3.00 -WZN C53 C57 C58 119.668 1.50 -WZN C53 C57 H33 120.118 1.50 -WZN C58 C57 H33 120.215 1.50 -WZN N59 C58 C57 123.609 1.50 -WZN N59 C58 H34 118.027 1.50 -WZN C57 C58 H34 118.365 1.50 -WZN C61 C60 N59 123.609 1.50 -WZN C61 C60 H35 118.365 1.50 -WZN N59 C60 H35 118.027 1.50 -WZN C60 C61 C53 119.668 1.50 -WZN C60 C61 H36 120.215 1.50 -WZN C53 C61 H36 120.118 1.50 -WZN C56 C63 H37 109.498 1.50 -WZN C56 C63 H38 109.498 1.50 -WZN C56 C63 H39 109.498 1.50 -WZN H37 C63 H38 109.423 1.92 -WZN H37 C63 H39 109.423 1.92 -WZN H38 C63 H39 109.423 1.92 -WZN C56 C64 H40 109.498 1.50 -WZN C56 C64 H41 109.498 1.50 -WZN C56 C64 H42 109.498 1.50 -WZN H40 C64 H41 109.423 1.92 -WZN H40 C64 H42 109.423 1.92 -WZN H41 C64 H42 109.423 1.92 -WZN C56 C65 H43 109.498 1.50 -WZN C56 C65 H44 109.498 1.50 -WZN C56 C65 H45 109.498 1.50 -WZN H43 C65 H44 109.423 1.92 -WZN H43 C65 H45 109.423 1.92 -WZN H44 C65 H45 109.423 1.92 -WZN C13 N10 C08 118.650 1.50 -WZN C29 N14 C28 117.421 1.50 -WZN C26 N23 C21 118.650 1.50 -WZN C32 N34 C37 117.997 1.50 -WZN C46 N47 C48 122.336 1.50 -WZN C46 N47 H46 118.348 3.00 -WZN C48 N47 H46 119.316 3.00 -WZN C49 N52 C54 121.290 2.87 -WZN C49 N52 H47 119.229 3.00 -WZN C54 N52 H47 119.481 3.00 -WZN C60 N59 C58 116.751 2.24 -WZN C56 O55 C54 120.869 1.50 -WZN N34 IR07 N10 92.707 4.984 -WZN N34 IR07 N14 77.379 5.808 -WZN N34 IR07 C15 97.339 4.177 -WZN N34 IR07 N23 92.707 4.984 -WZN N34 IR07 C03 172.9 3.317 -WZN N10 IR07 N14 92.707 4.984 -WZN N10 IR07 C15 87.516 7.246 -WZN N10 IR07 N23 172.638 2.235 -WZN N10 IR07 C03 87.516 7.246 -WZN N14 IR07 C15 172.9 3.317 -WZN N14 IR07 N23 92.707 4.984 -WZN N14 IR07 C03 97.339 4.177 -WZN C15 IR07 N23 87.516 7.246 -WZN C15 IR07 C03 88.152 2.823 -WZN N23 IR07 C03 87.516 7.246 +WZN IR07 N34 C32 121.0015 5.0 +WZN IR07 N34 C37 121.0015 5.0 +WZN IR07 N14 C29 121.2895 5.0 +WZN IR07 N14 C28 121.2895 5.0 +WZN IR07 N10 C13 120.9550 5.0 +WZN IR07 N10 C08 120.9550 5.0 +WZN IR07 N23 C26 120.9550 5.0 +WZN IR07 N23 C21 120.9550 5.0 +WZN IR07 C15 C17 119.9520 5.0 +WZN IR07 C15 C18 119.9520 5.0 +WZN IR07 C03 C06 119.9520 5.0 +WZN IR07 C03 C01 119.9520 5.0 +WZN C03 C01 C04 120.096 2.08 +WZN C03 C01 H1 120.641 1.50 +WZN C04 C01 H1 119.262 1.50 +WZN C06 C02 C05 120.102 1.61 +WZN C06 C02 H2 120.124 1.50 +WZN C05 C02 H2 119.774 1.50 +WZN C06 C03 C01 120.096 3.00 +WZN C01 C04 C05 119.321 1.50 +WZN C01 C04 H3 120.606 1.50 +WZN C05 C04 H3 120.072 1.50 +WZN C02 C05 C04 120.288 1.50 +WZN C02 C05 H4 119.795 1.50 +WZN C04 C05 H4 119.917 1.50 +WZN C08 C06 C03 120.007 1.87 +WZN C08 C06 C02 119.896 3.00 +WZN C03 C06 C02 120.096 2.08 +WZN N10 C08 C11 122.226 1.50 +WZN N10 C08 C06 116.684 2.16 +WZN C11 C08 C06 121.089 3.00 +WZN C41 C09 C13 119.051 1.50 +WZN C41 C09 C12 122.155 1.50 +WZN C13 C09 C12 118.794 1.50 +WZN C12 C11 C08 119.095 1.50 +WZN C12 C11 H5 120.486 1.50 +WZN C08 C11 H5 120.419 1.50 +WZN C09 C12 C11 119.612 1.50 +WZN C09 C12 H6 120.048 1.50 +WZN C11 C12 H6 120.340 1.50 +WZN C38 C13 C09 119.291 1.50 +WZN C38 C13 N10 118.527 1.50 +WZN C09 C13 N10 122.182 1.50 +WZN C17 C15 C18 120.096 3.00 +WZN C20 C16 C19 120.288 1.50 +WZN C20 C16 H7 119.917 1.50 +WZN C19 C16 H7 119.795 1.50 +WZN C15 C17 C20 120.096 2.08 +WZN C15 C17 H8 120.641 1.50 +WZN C20 C17 H8 119.262 1.50 +WZN C15 C18 C21 120.007 1.87 +WZN C15 C18 C19 120.096 2.08 +WZN C21 C18 C19 119.896 3.00 +WZN C18 C19 C16 120.102 1.61 +WZN C18 C19 H9 120.124 1.50 +WZN C16 C19 H9 119.774 1.50 +WZN C17 C20 C16 119.321 1.50 +WZN C17 C20 H10 120.606 1.50 +WZN C16 C20 H10 120.072 1.50 +WZN N23 C21 C18 116.684 2.16 +WZN N23 C21 C24 122.226 1.50 +WZN C18 C21 C24 121.089 3.00 +WZN C26 C22 C45 119.051 1.50 +WZN C26 C22 C25 118.794 1.50 +WZN C45 C22 C25 122.155 1.50 +WZN C21 C24 C25 119.095 1.50 +WZN C21 C24 H11 120.419 1.50 +WZN C25 C24 H11 120.486 1.50 +WZN C22 C25 C24 119.612 1.50 +WZN C22 C25 H12 120.048 1.50 +WZN C24 C25 H12 120.340 1.50 +WZN C42 C26 N23 118.527 1.50 +WZN C42 C26 C22 119.291 1.50 +WZN N23 C26 C22 122.182 1.50 +WZN C30 C27 C31 119.277 1.50 +WZN C30 C27 H13 120.268 1.50 +WZN C31 C27 H13 120.455 1.50 +WZN N14 C28 C31 123.665 1.50 +WZN N14 C28 H14 117.868 1.86 +WZN C31 C28 H14 118.470 1.50 +WZN C30 C29 C32 121.334 1.50 +WZN C30 C29 N14 122.085 1.50 +WZN C32 C29 N14 116.581 1.50 +WZN C29 C30 C27 119.060 1.50 +WZN C29 C30 H15 120.367 1.50 +WZN C27 C30 H15 120.573 1.50 +WZN C27 C31 C28 118.494 1.50 +WZN C27 C31 H16 120.818 1.50 +WZN C28 C31 H16 120.683 1.50 +WZN C35 C32 C29 121.379 1.50 +WZN C35 C32 N34 121.995 1.50 +WZN C29 C32 N34 116.626 1.50 +WZN C36 C33 C46 122.157 1.50 +WZN C36 C33 C37 117.015 1.50 +WZN C46 C33 C37 120.828 1.50 +WZN C36 C35 C32 119.243 1.50 +WZN C36 C35 H17 120.391 1.50 +WZN C32 C35 H17 120.366 1.50 +WZN C35 C36 C33 120.688 1.50 +WZN C35 C36 H18 119.496 1.50 +WZN C33 C36 H18 119.815 1.50 +WZN C33 C37 N34 123.061 1.50 +WZN C33 C37 H19 118.500 1.50 +WZN N34 C37 H19 118.439 1.50 +WZN C39 C38 C13 120.245 1.50 +WZN C39 C38 H20 120.128 1.50 +WZN C13 C38 H20 119.624 1.50 +WZN C40 C39 C38 120.745 1.50 +WZN C40 C39 H21 119.708 1.50 +WZN C38 C39 H21 119.546 1.50 +WZN C39 C40 C41 120.348 1.50 +WZN C39 C40 H22 119.812 1.50 +WZN C41 C40 H22 119.842 1.50 +WZN C40 C41 C09 120.320 1.50 +WZN C40 C41 H23 119.750 1.50 +WZN C09 C41 H23 119.930 1.50 +WZN C43 C42 C26 120.245 1.50 +WZN C43 C42 H24 120.128 1.50 +WZN C26 C42 H24 119.624 1.50 +WZN C42 C43 C44 120.745 1.50 +WZN C42 C43 H25 119.546 1.50 +WZN C44 C43 H25 119.708 1.50 +WZN C43 C44 C45 120.348 1.50 +WZN C43 C44 H26 119.812 1.50 +WZN C45 C44 H26 119.842 1.50 +WZN C44 C45 C22 120.320 1.50 +WZN C44 C45 H27 119.750 1.50 +WZN C22 C45 H27 119.930 1.50 +WZN N47 C46 C33 113.441 1.50 +WZN N47 C46 H28 108.941 1.50 +WZN N47 C46 H29 108.941 1.50 +WZN C33 C46 H28 108.985 1.50 +WZN C33 C46 H29 108.985 1.50 +WZN H28 C46 H29 107.905 1.50 +WZN N47 C48 C49 116.987 2.36 +WZN N47 C48 O51 122.574 1.50 +WZN C49 C48 O51 120.438 2.59 +WZN C48 C49 C50 110.202 2.67 +WZN C48 C49 N52 110.807 3.00 +WZN C48 C49 H30 107.790 2.84 +WZN C50 C49 N52 110.577 2.04 +WZN C50 C49 H30 108.342 2.27 +WZN N52 C49 H30 108.667 2.08 +WZN C53 C50 C49 113.470 3.00 +WZN C53 C50 H31 108.859 1.50 +WZN C53 C50 H32 108.859 1.50 +WZN C49 C50 H31 108.697 1.50 +WZN C49 C50 H32 108.697 1.50 +WZN H31 C50 H32 107.843 2.16 +WZN C61 C53 C50 121.652 1.50 +WZN C61 C53 C57 116.697 1.50 +WZN C50 C53 C57 121.652 1.50 +WZN O55 C54 N52 109.945 1.50 +WZN O55 C54 O62 125.546 1.50 +WZN N52 C54 O62 124.509 1.50 +WZN C65 C56 C64 111.556 1.74 +WZN C65 C56 O55 107.310 3.00 +WZN C65 C56 C63 111.556 1.74 +WZN C64 C56 O55 107.310 3.00 +WZN C64 C56 C63 111.556 1.74 +WZN O55 C56 C63 107.310 3.00 +WZN C53 C57 C58 119.668 1.50 +WZN C53 C57 H33 120.118 1.50 +WZN C58 C57 H33 120.215 1.50 +WZN N59 C58 C57 123.609 1.50 +WZN N59 C58 H34 118.027 1.50 +WZN C57 C58 H34 118.365 1.50 +WZN C61 C60 N59 123.609 1.50 +WZN C61 C60 H35 118.365 1.50 +WZN N59 C60 H35 118.027 1.50 +WZN C60 C61 C53 119.668 1.50 +WZN C60 C61 H36 120.215 1.50 +WZN C53 C61 H36 120.118 1.50 +WZN C56 C63 H37 109.498 1.50 +WZN C56 C63 H38 109.498 1.50 +WZN C56 C63 H39 109.498 1.50 +WZN H37 C63 H38 109.423 1.92 +WZN H37 C63 H39 109.423 1.92 +WZN H38 C63 H39 109.423 1.92 +WZN C56 C64 H40 109.498 1.50 +WZN C56 C64 H41 109.498 1.50 +WZN C56 C64 H42 109.498 1.50 +WZN H40 C64 H41 109.423 1.92 +WZN H40 C64 H42 109.423 1.92 +WZN H41 C64 H42 109.423 1.92 +WZN C56 C65 H43 109.498 1.50 +WZN C56 C65 H44 109.498 1.50 +WZN C56 C65 H45 109.498 1.50 +WZN H43 C65 H44 109.423 1.92 +WZN H43 C65 H45 109.423 1.92 +WZN H44 C65 H45 109.423 1.92 +WZN C13 N10 C08 118.090 1.50 +WZN C29 N14 C28 117.421 1.50 +WZN C26 N23 C21 118.090 1.50 +WZN C32 N34 C37 117.997 1.50 +WZN C46 N47 C48 122.336 1.50 +WZN C46 N47 H46 118.348 3.00 +WZN C48 N47 H46 119.316 3.00 +WZN C49 N52 C54 121.290 2.87 +WZN C49 N52 H47 119.229 3.00 +WZN C54 N52 H47 119.481 3.00 +WZN C60 N59 C58 116.751 2.24 +WZN C56 O55 C54 120.869 1.50 +WZN N34 IR07 N10 92.71 4.98 +WZN N34 IR07 N14 77.38 5.81 +WZN N34 IR07 C15 97.34 4.18 +WZN N34 IR07 N23 92.71 4.98 +WZN N34 IR07 C03 172.9 3.32 +WZN N10 IR07 N14 92.71 4.98 +WZN N10 IR07 C15 87.52 7.25 +WZN N10 IR07 N23 172.64 2.23 +WZN N10 IR07 C03 87.52 7.25 +WZN N14 IR07 C15 172.9 3.32 +WZN N14 IR07 N23 92.71 4.98 +WZN N14 IR07 C03 97.34 4.18 +WZN C15 IR07 N23 87.52 7.25 +WZN C15 IR07 C03 88.15 2.82 +WZN N23 IR07 C03 87.52 7.25 loop_ _chem_comp_tor.comp_id @@ -608,117 +619,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -WZN other_tor_1 C06 C03 C01 C04 0.000 20.0 1 -WZN sp2_sp2_191 C03 C01 C04 C05 0.000 5.0 1 -WZN sp2_sp2_194 H1 C01 C04 H3 0.000 5.0 1 -WZN const_45 C09 C13 C38 C39 0.000 0.0 1 -WZN const_48 N10 C13 C38 H20 0.000 0.0 1 -WZN const_15 C09 C13 N10 C08 0.000 0.0 1 -WZN other_tor_5 C18 C15 C17 C20 0.000 20.0 1 -WZN other_tor_8 C17 C15 C18 C21 180.000 20.0 1 -WZN sp2_sp2_57 C20 C16 C19 C18 0.000 5.0 1 -WZN sp2_sp2_60 H7 C16 C19 H9 0.000 5.0 1 -WZN sp2_sp2_53 C19 C16 C20 C17 0.000 5.0 1 -WZN sp2_sp2_56 H7 C16 C20 H10 0.000 5.0 1 -WZN sp2_sp2_49 C15 C17 C20 C16 0.000 5.0 1 -WZN sp2_sp2_52 H8 C17 C20 H10 0.000 5.0 1 -WZN sp2_sp2_61 C15 C18 C19 C16 0.000 5.0 1 -WZN sp2_sp2_64 C21 C18 C19 H9 0.000 5.0 1 -WZN sp2_sp2_183 C19 C18 C21 C24 180.000 5.0 2 -WZN sp2_sp2_186 C15 C18 C21 N23 180.000 5.0 2 -WZN const_187 N23 C21 C24 C25 0.000 0.0 1 -WZN const_190 C18 C21 C24 H11 0.000 0.0 1 -WZN const_65 C24 C21 N23 C26 0.000 0.0 1 -WZN const_73 C26 C22 C25 C24 0.000 0.0 1 -WZN const_76 C45 C22 C25 H12 0.000 0.0 1 -WZN const_69 C45 C22 C26 C42 0.000 0.0 1 -WZN const_72 C25 C22 C26 N23 0.000 0.0 1 -WZN const_179 C26 C22 C45 C44 0.000 0.0 1 -WZN const_182 C25 C22 C45 H27 0.000 0.0 1 -WZN const_77 C21 C24 C25 C22 0.000 0.0 1 -WZN const_80 H11 C24 C25 H12 0.000 0.0 1 -WZN sp2_sp2_5 C06 C02 C05 C04 0.000 5.0 1 -WZN sp2_sp2_8 H2 C02 C05 H4 0.000 5.0 1 -WZN sp2_sp2_1 C05 C02 C06 C03 0.000 5.0 1 -WZN sp2_sp2_4 H2 C02 C06 C08 0.000 5.0 1 -WZN const_81 C22 C26 C42 C43 0.000 0.0 1 -WZN const_84 N23 C26 C42 H24 0.000 0.0 1 -WZN const_67 C22 C26 N23 C21 0.000 0.0 1 -WZN const_97 C31 C27 C30 C29 0.000 0.0 1 -WZN const_100 H13 C27 C30 H15 0.000 0.0 1 -WZN const_163 C30 C27 C31 C28 0.000 0.0 1 -WZN const_166 H13 C27 C31 H16 0.000 0.0 1 -WZN const_109 N14 C28 C31 C27 0.000 0.0 1 -WZN const_112 H14 C28 C31 H16 0.000 0.0 1 -WZN const_107 C31 C28 N14 C29 0.000 0.0 1 -WZN const_101 N14 C29 C30 C27 0.000 0.0 1 -WZN const_104 C32 C29 C30 H15 0.000 0.0 1 -WZN sp2_sp2_157 C30 C29 C32 C35 180.000 5.0 2 -WZN sp2_sp2_160 N14 C29 C32 N34 180.000 5.0 2 -WZN const_105 C30 C29 N14 C28 0.000 0.0 1 -WZN const_113 N34 C32 C35 C36 0.000 0.0 1 -WZN const_116 C29 C32 C35 H17 0.000 0.0 1 -WZN const_161 C35 C32 N34 C37 0.000 0.0 1 -WZN const_121 C37 C33 C36 C35 0.000 0.0 1 -WZN const_124 C46 C33 C36 H18 0.000 0.0 1 -WZN const_125 C36 C33 C37 N34 0.000 0.0 1 -WZN const_128 C46 C33 C37 H19 0.000 0.0 1 -WZN sp2_sp3_8 C36 C33 C46 N47 -90.000 20.0 6 -WZN const_117 C32 C35 C36 C33 0.000 0.0 1 -WZN const_120 H17 C35 C36 H18 0.000 0.0 1 -WZN other_tor_4 C01 C03 C06 C08 180.000 20.0 1 -WZN const_129 C33 C37 N34 C32 0.000 0.0 1 -WZN const_41 C13 C38 C39 C40 0.000 0.0 1 -WZN const_44 H20 C38 C39 H21 0.000 0.0 1 -WZN const_37 C38 C39 C40 C41 0.000 0.0 1 -WZN const_40 H21 C39 C40 H22 0.000 0.0 1 -WZN const_33 C39 C40 C41 C09 0.000 0.0 1 -WZN const_36 H22 C40 C41 H23 0.000 0.0 1 -WZN const_85 C26 C42 C43 C44 0.000 0.0 1 -WZN const_88 H24 C42 C43 H25 0.000 0.0 1 -WZN const_89 C42 C43 C44 C45 0.000 0.0 1 -WZN const_92 H25 C43 C44 H26 0.000 0.0 1 -WZN const_93 C43 C44 C45 C22 0.000 0.0 1 -WZN const_96 H26 C44 C45 H27 0.000 0.0 1 -WZN sp2_sp2_9 C01 C04 C05 C02 0.000 5.0 1 -WZN sp2_sp2_12 H3 C04 C05 H4 0.000 5.0 1 -WZN sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 -WZN sp2_sp3_19 N47 C48 C49 C50 0.000 20.0 6 -WZN sp2_sp2_147 C49 C48 N47 C46 180.000 5.0 2 -WZN sp2_sp2_150 O51 C48 N47 H46 180.000 5.0 2 -WZN sp3_sp3_31 C48 C49 C50 C53 180.000 10.0 3 -WZN sp2_sp3_25 C54 N52 C49 C48 0.000 20.0 6 -WZN sp2_sp3_14 C61 C53 C50 C49 -90.000 20.0 6 -WZN const_153 C61 C53 C57 C58 0.000 0.0 1 -WZN const_156 C50 C53 C57 H33 0.000 0.0 1 -WZN const_131 C57 C53 C61 C60 0.000 0.0 1 -WZN const_134 C50 C53 C61 H36 0.000 0.0 1 -WZN sp2_sp2_167 O55 C54 N52 C49 180.000 5.0 2 -WZN sp2_sp2_170 O62 C54 N52 H47 180.000 5.0 2 -WZN sp2_sp2_151 N52 C54 O55 C56 180.000 5.0 2 -WZN sp3_sp3_25 C65 C56 C63 H37 60.000 10.0 3 -WZN sp3_sp3_10 C65 C56 C64 H40 180.000 10.0 3 -WZN sp3_sp3_4 C64 C56 C65 H43 60.000 10.0 3 -WZN sp3_sp3_19 C65 C56 O55 C54 180.000 20.0 3 -WZN const_143 C53 C57 C58 N59 0.000 0.0 1 -WZN const_146 H33 C57 C58 H34 0.000 0.0 1 -WZN const_141 C57 C58 N59 C60 0.000 0.0 1 -WZN const_135 N59 C60 C61 C53 0.000 0.0 1 -WZN const_138 H35 C60 C61 H36 0.000 0.0 1 -WZN const_139 C61 C60 N59 C58 0.000 0.0 1 -WZN sp2_sp2_175 C02 C06 C08 C11 180.000 5.0 2 -WZN sp2_sp2_178 C03 C06 C08 N10 180.000 5.0 2 -WZN const_13 C11 C08 N10 C13 0.000 0.0 1 -WZN const_171 N10 C08 C11 C12 0.000 0.0 1 -WZN const_174 C06 C08 C11 H5 0.000 0.0 1 -WZN const_17 C41 C09 C13 C38 0.000 0.0 1 -WZN const_20 C12 C09 C13 N10 0.000 0.0 1 -WZN const_29 C13 C09 C41 C40 0.000 0.0 1 -WZN const_32 C12 C09 C41 H23 0.000 0.0 1 -WZN const_21 C13 C09 C12 C11 0.000 0.0 1 -WZN const_24 C41 C09 C12 H6 0.000 0.0 1 -WZN const_25 C08 C11 C12 C09 0.000 0.0 1 -WZN const_28 H5 C11 C12 H6 0.000 0.0 1 +WZN const_0 C04 C01 C03 C06 0.000 0.0 1 +WZN const_1 C03 C01 C04 C05 0.000 0.0 1 +WZN const_2 C09 C13 C38 C39 0.000 0.0 1 +WZN const_3 C38 C13 N10 C08 180.000 0.0 1 +WZN const_4 C18 C15 C17 C20 0.000 0.0 1 +WZN const_5 C17 C15 C18 C21 180.000 0.0 1 +WZN const_6 C20 C16 C19 C18 0.000 0.0 1 +WZN const_7 C19 C16 C20 C17 0.000 0.0 1 +WZN const_8 C15 C17 C20 C16 0.000 0.0 1 +WZN const_9 C15 C18 C19 C16 0.000 0.0 1 +WZN sp2_sp2_1 C15 C18 C21 N23 180.000 5.0 2 +WZN const_10 N23 C21 C24 C25 0.000 0.0 1 +WZN const_11 C18 C21 N23 C26 180.000 0.0 1 +WZN const_12 C26 C22 C25 C24 0.000 0.0 1 +WZN const_13 C45 C22 C26 C42 0.000 0.0 1 +WZN const_14 C26 C22 C45 C44 0.000 0.0 1 +WZN const_15 C21 C24 C25 C22 0.000 0.0 1 +WZN const_16 C06 C02 C05 C04 0.000 0.0 1 +WZN const_17 C05 C02 C06 C08 180.000 0.0 1 +WZN const_18 N23 C26 C42 C43 180.000 0.0 1 +WZN const_19 C42 C26 N23 C21 180.000 0.0 1 +WZN const_20 C31 C27 C30 C29 0.000 0.0 1 +WZN const_21 C30 C27 C31 C28 0.000 0.0 1 +WZN const_22 N14 C28 C31 C27 0.000 0.0 1 +WZN const_23 C31 C28 N14 C29 0.000 0.0 1 +WZN const_24 C32 C29 C30 C27 180.000 0.0 1 +WZN sp2_sp2_2 C30 C29 C32 C35 180.000 5.0 2 +WZN const_25 C30 C29 N14 C28 0.000 0.0 1 +WZN const_26 C29 C32 C35 C36 180.000 0.0 1 +WZN const_27 C35 C32 N34 C37 0.000 0.0 1 +WZN const_28 C46 C33 C36 C35 180.000 0.0 1 +WZN const_29 C46 C33 C37 N34 180.000 0.0 1 +WZN sp2_sp3_1 C36 C33 C46 N47 -90.000 20.0 6 +WZN const_30 C32 C35 C36 C33 0.000 0.0 1 +WZN const_31 C01 C03 C06 C08 180.000 0.0 1 +WZN const_32 C33 C37 N34 C32 0.000 0.0 1 +WZN const_33 C13 C38 C39 C40 0.000 0.0 1 +WZN const_34 C38 C39 C40 C41 0.000 0.0 1 +WZN const_35 C39 C40 C41 C09 0.000 0.0 1 +WZN const_36 C26 C42 C43 C44 0.000 0.0 1 +WZN const_37 C42 C43 C44 C45 0.000 0.0 1 +WZN const_38 C43 C44 C45 C22 0.000 0.0 1 +WZN const_39 C01 C04 C05 C02 0.000 0.0 1 +WZN sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +WZN sp2_sp3_3 N47 C48 C49 C50 0.000 20.0 6 +WZN sp2_sp2_3 C49 C48 N47 C46 180.000 5.0 2 +WZN sp3_sp3_1 C48 C49 C50 C53 180.000 10.0 3 +WZN sp2_sp3_4 C54 N52 C49 C48 0.000 20.0 6 +WZN sp2_sp3_5 C61 C53 C50 C49 -90.000 20.0 6 +WZN const_40 C50 C53 C57 C58 180.000 0.0 1 +WZN const_41 C50 C53 C61 C60 180.000 0.0 1 +WZN sp2_sp2_4 O55 C54 N52 C49 180.000 5.0 2 +WZN sp2_sp2_5 N52 C54 O55 C56 180.000 5.0 2 +WZN sp3_sp3_2 C65 C56 C63 H37 60.000 10.0 3 +WZN sp3_sp3_3 C65 C56 C64 H40 180.000 10.0 3 +WZN sp3_sp3_4 C64 C56 C65 H43 60.000 10.0 3 +WZN sp2_sp3_6 C65 C56 O55 C54 180.000 20.0 3 +WZN const_42 C53 C57 C58 N59 0.000 0.0 1 +WZN const_43 C57 C58 N59 C60 0.000 0.0 1 +WZN const_44 N59 C60 C61 C53 0.000 0.0 1 +WZN const_45 C61 C60 N59 C58 0.000 0.0 1 +WZN sp2_sp2_6 C03 C06 C08 N10 180.000 5.0 2 +WZN const_46 C11 C08 N10 C13 0.000 0.0 1 +WZN const_47 N10 C08 C11 C12 0.000 0.0 1 +WZN const_48 C41 C09 C13 C38 0.000 0.0 1 +WZN const_49 C13 C09 C41 C40 0.000 0.0 1 +WZN const_50 C41 C09 C12 C11 180.000 0.0 1 +WZN const_51 C08 C11 C12 C09 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -736,153 +704,159 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -WZN plan-1 C09 0.020 -WZN plan-1 C12 0.020 -WZN plan-1 C13 0.020 -WZN plan-1 C38 0.020 -WZN plan-1 C39 0.020 -WZN plan-1 C40 0.020 -WZN plan-1 C41 0.020 -WZN plan-1 H20 0.020 -WZN plan-1 H21 0.020 -WZN plan-1 H22 0.020 -WZN plan-1 H23 0.020 -WZN plan-1 N10 0.020 -WZN plan-2 C06 0.020 -WZN plan-2 C08 0.020 -WZN plan-2 C09 0.020 -WZN plan-2 C11 0.020 -WZN plan-2 C12 0.020 -WZN plan-2 C13 0.020 -WZN plan-2 C38 0.020 -WZN plan-2 C41 0.020 -WZN plan-2 H5 0.020 -WZN plan-2 H6 0.020 -WZN plan-2 N10 0.020 -WZN plan-3 C18 0.020 -WZN plan-3 C21 0.020 -WZN plan-3 C22 0.020 -WZN plan-3 C24 0.020 -WZN plan-3 C25 0.020 -WZN plan-3 C26 0.020 -WZN plan-3 C42 0.020 -WZN plan-3 C45 0.020 -WZN plan-3 H11 0.020 -WZN plan-3 H12 0.020 -WZN plan-3 N23 0.020 -WZN plan-4 C22 0.020 -WZN plan-4 C25 0.020 -WZN plan-4 C26 0.020 -WZN plan-4 C42 0.020 -WZN plan-4 C43 0.020 -WZN plan-4 C44 0.020 -WZN plan-4 C45 0.020 -WZN plan-4 H24 0.020 -WZN plan-4 H25 0.020 -WZN plan-4 H26 0.020 -WZN plan-4 H27 0.020 -WZN plan-4 N23 0.020 -WZN plan-5 C27 0.020 -WZN plan-5 C28 0.020 -WZN plan-5 C29 0.020 -WZN plan-5 C30 0.020 -WZN plan-5 C31 0.020 -WZN plan-5 C32 0.020 -WZN plan-5 H13 0.020 -WZN plan-5 H14 0.020 -WZN plan-5 H15 0.020 -WZN plan-5 H16 0.020 -WZN plan-5 N14 0.020 -WZN plan-6 C29 0.020 -WZN plan-6 C32 0.020 -WZN plan-6 C33 0.020 -WZN plan-6 C35 0.020 -WZN plan-6 C36 0.020 -WZN plan-6 C37 0.020 -WZN plan-6 C46 0.020 -WZN plan-6 H17 0.020 -WZN plan-6 H18 0.020 -WZN plan-6 H19 0.020 -WZN plan-6 N34 0.020 -WZN plan-7 C50 0.020 -WZN plan-7 C53 0.020 -WZN plan-7 C57 0.020 -WZN plan-7 C58 0.020 -WZN plan-7 C60 0.020 -WZN plan-7 C61 0.020 -WZN plan-7 H33 0.020 -WZN plan-7 H34 0.020 -WZN plan-7 H35 0.020 -WZN plan-7 H36 0.020 -WZN plan-7 N59 0.020 -WZN plan-8 C01 0.020 -WZN plan-8 C03 0.020 -WZN plan-8 C04 0.020 -WZN plan-8 H1 0.020 -WZN plan-9 C02 0.020 -WZN plan-9 C05 0.020 -WZN plan-9 C06 0.020 -WZN plan-9 H2 0.020 -WZN plan-10 C01 0.020 -WZN plan-10 C04 0.020 -WZN plan-10 C05 0.020 -WZN plan-10 H3 0.020 -WZN plan-11 C02 0.020 -WZN plan-11 C04 0.020 -WZN plan-11 C05 0.020 -WZN plan-11 H4 0.020 -WZN plan-12 C02 0.020 -WZN plan-12 C03 0.020 -WZN plan-12 C06 0.020 -WZN plan-12 C08 0.020 -WZN plan-13 C16 0.020 -WZN plan-13 C19 0.020 -WZN plan-13 C20 0.020 -WZN plan-13 H7 0.020 -WZN plan-14 C15 0.020 -WZN plan-14 C17 0.020 -WZN plan-14 C20 0.020 -WZN plan-14 H8 0.020 -WZN plan-15 C15 0.020 -WZN plan-15 C18 0.020 -WZN plan-15 C19 0.020 -WZN plan-15 C21 0.020 -WZN plan-16 C16 0.020 -WZN plan-16 C18 0.020 -WZN plan-16 C19 0.020 -WZN plan-16 H9 0.020 -WZN plan-17 C16 0.020 -WZN plan-17 C17 0.020 -WZN plan-17 C20 0.020 -WZN plan-17 H10 0.020 -WZN plan-18 C48 0.020 -WZN plan-18 C49 0.020 -WZN plan-18 N47 0.020 -WZN plan-18 O51 0.020 -WZN plan-19 C54 0.020 -WZN plan-19 N52 0.020 -WZN plan-19 O55 0.020 -WZN plan-19 O62 0.020 -WZN plan-20 C46 0.020 -WZN plan-20 C48 0.020 -WZN plan-20 H46 0.020 -WZN plan-20 N47 0.020 -WZN plan-21 C49 0.020 -WZN plan-21 C54 0.020 -WZN plan-21 H47 0.020 -WZN plan-21 N52 0.020 +WZN plan-14 IR07 0.060 +WZN plan-14 N34 0.060 +WZN plan-14 C32 0.060 +WZN plan-14 C37 0.060 +WZN plan-15 IR07 0.060 +WZN plan-15 N14 0.060 +WZN plan-15 C29 0.060 +WZN plan-15 C28 0.060 +WZN plan-16 IR07 0.060 +WZN plan-16 N10 0.060 +WZN plan-16 C13 0.060 +WZN plan-16 C08 0.060 +WZN plan-17 IR07 0.060 +WZN plan-17 N23 0.060 +WZN plan-17 C26 0.060 +WZN plan-17 C21 0.060 +WZN plan-18 IR07 0.060 +WZN plan-18 C15 0.060 +WZN plan-18 C17 0.060 +WZN plan-18 C18 0.060 +WZN plan-19 IR07 0.060 +WZN plan-19 C03 0.060 +WZN plan-19 C06 0.060 +WZN plan-19 C01 0.060 +WZN plan-1 C01 0.020 +WZN plan-1 C02 0.020 +WZN plan-1 C03 0.020 +WZN plan-1 C04 0.020 +WZN plan-1 C05 0.020 +WZN plan-1 C06 0.020 +WZN plan-1 C08 0.020 +WZN plan-1 H1 0.020 +WZN plan-1 H2 0.020 +WZN plan-1 H3 0.020 +WZN plan-1 H4 0.020 +WZN plan-2 C09 0.020 +WZN plan-2 C12 0.020 +WZN plan-2 C13 0.020 +WZN plan-2 C38 0.020 +WZN plan-2 C39 0.020 +WZN plan-2 C40 0.020 +WZN plan-2 C41 0.020 +WZN plan-2 H20 0.020 +WZN plan-2 H21 0.020 +WZN plan-2 H22 0.020 +WZN plan-2 H23 0.020 +WZN plan-2 N10 0.020 +WZN plan-3 C06 0.020 +WZN plan-3 C08 0.020 +WZN plan-3 C09 0.020 +WZN plan-3 C11 0.020 +WZN plan-3 C12 0.020 +WZN plan-3 C13 0.020 +WZN plan-3 C38 0.020 +WZN plan-3 C41 0.020 +WZN plan-3 H5 0.020 +WZN plan-3 H6 0.020 +WZN plan-3 N10 0.020 +WZN plan-4 C15 0.020 +WZN plan-4 C16 0.020 +WZN plan-4 C17 0.020 +WZN plan-4 C18 0.020 +WZN plan-4 C19 0.020 +WZN plan-4 C20 0.020 +WZN plan-4 C21 0.020 +WZN plan-4 H10 0.020 +WZN plan-4 H7 0.020 +WZN plan-4 H8 0.020 +WZN plan-4 H9 0.020 +WZN plan-5 C18 0.020 +WZN plan-5 C21 0.020 +WZN plan-5 C22 0.020 +WZN plan-5 C24 0.020 +WZN plan-5 C25 0.020 +WZN plan-5 C26 0.020 +WZN plan-5 C42 0.020 +WZN plan-5 C45 0.020 +WZN plan-5 H11 0.020 +WZN plan-5 H12 0.020 +WZN plan-5 N23 0.020 +WZN plan-6 C22 0.020 +WZN plan-6 C25 0.020 +WZN plan-6 C26 0.020 +WZN plan-6 C42 0.020 +WZN plan-6 C43 0.020 +WZN plan-6 C44 0.020 +WZN plan-6 C45 0.020 +WZN plan-6 H24 0.020 +WZN plan-6 H25 0.020 +WZN plan-6 H26 0.020 +WZN plan-6 H27 0.020 +WZN plan-6 N23 0.020 +WZN plan-7 C27 0.020 +WZN plan-7 C28 0.020 +WZN plan-7 C29 0.020 +WZN plan-7 C30 0.020 +WZN plan-7 C31 0.020 +WZN plan-7 C32 0.020 +WZN plan-7 H13 0.020 +WZN plan-7 H14 0.020 +WZN plan-7 H15 0.020 +WZN plan-7 H16 0.020 +WZN plan-7 N14 0.020 +WZN plan-8 C29 0.020 +WZN plan-8 C32 0.020 +WZN plan-8 C33 0.020 +WZN plan-8 C35 0.020 +WZN plan-8 C36 0.020 +WZN plan-8 C37 0.020 +WZN plan-8 C46 0.020 +WZN plan-8 H17 0.020 +WZN plan-8 H18 0.020 +WZN plan-8 H19 0.020 +WZN plan-8 N34 0.020 +WZN plan-9 C50 0.020 +WZN plan-9 C53 0.020 +WZN plan-9 C57 0.020 +WZN plan-9 C58 0.020 +WZN plan-9 C60 0.020 +WZN plan-9 C61 0.020 +WZN plan-9 H33 0.020 +WZN plan-9 H34 0.020 +WZN plan-9 H35 0.020 +WZN plan-9 H36 0.020 +WZN plan-9 N59 0.020 +WZN plan-10 C48 0.020 +WZN plan-10 C49 0.020 +WZN plan-10 N47 0.020 +WZN plan-10 O51 0.020 +WZN plan-11 C54 0.020 +WZN plan-11 N52 0.020 +WZN plan-11 O55 0.020 +WZN plan-11 O62 0.020 +WZN plan-12 C46 0.020 +WZN plan-12 C48 0.020 +WZN plan-12 H46 0.020 +WZN plan-12 N47 0.020 +WZN plan-13 C49 0.020 +WZN plan-13 C54 0.020 +WZN plan-13 H47 0.020 +WZN plan-13 N52 0.020 loop_ _chem_comp_ring_atom.comp_id _chem_comp_ring_atom.ring_serial_number _chem_comp_ring_atom.atom_id _chem_comp_ring_atom.is_aromatic_ring -WZN ring-1 C01 NO -WZN ring-1 C02 NO -WZN ring-1 C03 NO -WZN ring-1 C04 NO -WZN ring-1 C05 NO -WZN ring-1 C06 NO +WZN ring-1 C01 YES +WZN ring-1 C02 YES +WZN ring-1 C03 YES +WZN ring-1 C04 YES +WZN ring-1 C05 YES +WZN ring-1 C06 YES WZN ring-2 C09 YES WZN ring-2 C13 YES WZN ring-2 C38 YES @@ -895,12 +869,12 @@ WZN ring-3 C11 YES WZN ring-3 C12 YES WZN ring-3 C13 YES WZN ring-3 N10 YES -WZN ring-4 C15 NO -WZN ring-4 C16 NO -WZN ring-4 C17 NO -WZN ring-4 C18 NO -WZN ring-4 C19 NO -WZN ring-4 C20 NO +WZN ring-4 C15 YES +WZN ring-4 C16 YES +WZN ring-4 C17 YES +WZN ring-4 C18 YES +WZN ring-4 C19 YES +WZN ring-4 C20 YES WZN ring-5 C21 YES WZN ring-5 C22 YES WZN ring-5 C24 YES @@ -937,14 +911,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -WZN acedrg 289 "dictionary generator" -WZN acedrg_database 12 "data source" -WZN rdkit 2019.09.1 "Chemoinformatics tool" -WZN servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -WZN servalcat 0.4.62 'optimization tool' +WZN acedrg 311 'dictionary generator' +WZN 'acedrg_database' 12 'data source' +WZN rdkit 2019.09.1 'Chemoinformatics tool' +WZN servalcat 0.4.93 'optimization tool' +WZN metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X0E.cif b/x/X0E.cif index f69a361411..fa11404d66 100644 --- a/x/X0E.cif +++ b/x/X0E.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X0E X0E . NON-POLYMER 111 64 . data_comp_X0E - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,118 +20,118 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X0E IR07 IR07 IR IR 2.00 -13.222 -35.262 -6.186 -X0E C01 C01 C CR16 0 -15.670 -35.398 -8.544 -X0E C02 C02 C CR16 0 -15.615 -38.065 -7.832 -X0E C03 C03 C CR6 -1 -15.371 -35.750 -7.230 -X0E C04 C04 C CR16 0 -15.918 -36.360 -9.490 -X0E C05 C05 C CR16 0 -15.896 -37.689 -9.135 -X0E C06 C06 C CR6 0 -15.354 -37.099 -6.861 -X0E C08 C08 C CR6 0 -15.059 -37.449 -5.444 -X0E C09 C09 C CR66 0 -14.445 -37.933 -2.802 -X0E C11 C11 C CR16 0 -15.746 -38.468 -4.736 -X0E C12 C12 C CR16 0 -15.431 -38.714 -3.431 -X0E C13 C13 C CR66 0 -13.815 -36.919 -3.561 -X0E C15 C15 C CR6 -1 -14.706 -34.045 -5.046 -X0E C16 C16 C CR16 0 -15.669 -32.277 -3.148 -X0E C17 C17 C CR16 0 -15.945 -34.253 -4.433 -X0E C18 C18 C CR6 0 -13.958 -32.920 -4.722 -X0E C19 C19 C CR16 0 -14.445 -32.045 -3.752 -X0E C20 C20 C CR16 0 -16.416 -33.380 -3.485 -X0E C21 C21 C CR6 0 -12.639 -32.671 -5.369 -X0E C22 C22 C CR66 0 -10.177 -32.248 -6.526 -X0E C24 C24 C CR16 0 -12.360 -31.430 -5.995 -X0E C25 C25 C CR16 0 -11.140 -31.224 -6.571 -X0E C26 C26 C CR66 0 -10.523 -33.463 -5.887 -X0E C27 C27 C CR16 0 -11.015 -39.314 -7.630 -X0E C28 C28 C CR16 0 -11.378 -37.921 -5.764 -X0E C29 C29 C CR6 0 -11.504 -36.982 -7.863 -X0E C30 C30 C CR16 0 -11.226 -38.221 -8.441 -X0E C31 C31 C CR16 0 -11.096 -39.166 -6.271 -X0E C32 C32 C CR6 0 -11.739 -35.751 -8.675 -X0E C33 C33 C CR6 0 -12.251 -33.405 -10.026 -X0E C35 C35 C CR16 0 -11.177 -35.545 -9.932 -X0E C36 C36 C CR16 0 -11.448 -34.367 -10.601 -X0E C37 C37 C CR16 0 -12.747 -33.677 -8.766 -X0E C38 C38 C CR16 0 -12.822 -36.125 -2.950 -X0E C39 C39 C CR16 0 -12.484 -36.331 -1.645 -X0E C40 C40 C CR16 0 -13.110 -37.332 -0.891 -X0E C41 C41 C CR16 0 -14.068 -38.120 -1.452 -X0E C42 C42 C CR16 0 -9.567 -34.498 -5.830 -X0E C43 C43 C CR16 0 -8.331 -34.325 -6.379 -X0E C44 C44 C CR16 0 -7.988 -33.122 -7.011 -X0E C45 C45 C CR16 0 -8.888 -32.106 -7.091 -X0E C46 C46 C CH2 0 -12.570 -32.096 -10.716 -X0E C48 C48 C C 0 -14.557 -30.611 -10.851 -X0E C49 C49 C CH1 0 -16.063 -30.436 -10.604 -X0E C50 C50 C CH2 0 -16.830 -30.201 -11.926 -X0E C53 C53 C CR6 0 -18.240 -29.696 -11.742 -X0E C54 C54 C C 0 -16.770 -31.554 -8.489 -X0E C56 C56 C CT 0 -19.054 -32.425 -7.942 -X0E C57 C57 C CR16 0 -18.508 -28.364 -11.452 -X0E C58 C58 C CR16 0 -19.815 -27.945 -11.290 -X0E C60 C60 C CR16 0 -20.614 -30.028 -11.681 -X0E C61 C61 C CR16 0 -19.340 -30.535 -11.858 -X0E C63 C63 C CH3 0 -19.617 -33.269 -9.081 -X0E C64 C64 C CH3 0 -19.280 -33.077 -6.584 -X0E C65 C65 C CH3 0 -19.598 -30.995 -7.980 -X0E N10 N10 N NRD6 0 -14.130 -36.695 -4.876 -X0E N14 N14 N NRD6 0 -11.605 -36.833 -6.522 -X0E N23 N23 N NRD6 0 -11.762 -33.664 -5.333 -X0E N34 N34 N NRD6 0 -12.514 -34.814 -8.102 -X0E N47 N47 N NH1 0 -14.005 -31.844 -10.870 -X0E N52 N52 N NH1 0 -16.662 -31.523 -9.838 -X0E N59 N59 N NRD6 0 -20.868 -28.752 -11.400 -X0E O51 O51 O O 0 -13.890 -29.571 -10.969 -X0E O55 O55 O O 0 -17.583 -32.561 -8.114 -X0E O62 O62 O O 0 -16.234 -30.772 -7.723 -X0E H1 H1 H H 0 -15.681 -34.491 -8.802 -X0E H2 H2 H H 0 -15.606 -38.981 -7.605 -X0E H3 H3 H H 0 -16.109 -36.115 -10.382 -X0E H4 H4 H H 0 -16.072 -38.351 -9.785 -X0E H5 H5 H H 0 -16.405 -38.987 -5.169 -X0E H6 H6 H H 0 -15.873 -39.396 -2.952 -X0E H7 H7 H H 0 -15.992 -31.672 -2.498 -X0E H8 H8 H H 0 -16.464 -35.008 -4.651 -X0E H9 H9 H H 0 -13.945 -31.281 -3.511 -X0E H10 H10 H H 0 -17.248 -33.532 -3.066 -X0E H11 H11 H H 0 -13.014 -30.750 -6.014 -X0E H12 H12 H H 0 -10.939 -30.401 -6.985 -X0E H13 H13 H H 0 -10.821 -40.156 -8.008 -X0E H14 H14 H H 0 -11.432 -37.826 -4.833 -X0E H15 H15 H H 0 -11.171 -38.312 -9.378 -X0E H16 H16 H H 0 -10.959 -39.900 -5.696 -X0E H17 H17 H H 0 -10.631 -36.202 -10.332 -X0E H18 H18 H H 0 -11.079 -34.222 -11.458 -X0E H19 H19 H H 0 -13.306 -33.030 -8.359 -X0E H20 H20 H H 0 -12.395 -35.451 -3.446 -X0E H21 H21 H H 0 -11.820 -35.792 -1.246 -X0E H22 H22 H H 0 -12.865 -37.462 0.011 -X0E H23 H23 H H 0 -14.484 -38.788 -0.936 -X0E H24 H24 H H 0 -9.782 -35.308 -5.403 -X0E H25 H25 H H 0 -7.699 -35.025 -6.333 -X0E H26 H26 H H 0 -7.128 -33.019 -7.387 -X0E H27 H27 H H 0 -8.646 -31.300 -7.512 -X0E H28 H28 H H 0 -12.171 -31.367 -10.194 -X0E H29 H29 H H 0 -12.153 -32.089 -11.604 -X0E H30 H30 H H 0 -16.151 -29.602 -10.075 -X0E H31 H31 H H 0 -16.332 -29.553 -12.466 -X0E H32 H32 H H 0 -16.854 -31.042 -12.426 -X0E H33 H33 H H 0 -17.801 -27.752 -11.361 -X0E H34 H34 H H 0 -19.972 -27.037 -11.091 -X0E H35 H35 H H 0 -21.346 -30.617 -11.764 -X0E H36 H36 H H 0 -19.218 -31.446 -12.055 -X0E H37 H37 H H 0 -19.394 -32.859 -9.935 -X0E H38 H38 H H 0 -20.586 -33.335 -8.999 -X0E H39 H39 H H 0 -19.230 -34.162 -9.050 -X0E H40 H40 H H 0 -18.874 -33.962 -6.573 -X0E H41 H41 H H 0 -20.235 -33.159 -6.409 -X0E H42 H42 H H 0 -18.870 -32.535 -5.887 -X0E H43 H43 H H 0 -19.171 -30.461 -7.286 -X0E H44 H44 H H 0 -20.560 -31.003 -7.828 -X0E H45 H45 H H 0 -19.417 -30.592 -8.848 -X0E H46 H46 H H 0 -14.517 -32.567 -10.927 -X0E H47 H47 H H 0 -17.000 -32.194 -10.291 +X0E IR07 IR07 IR IR 2.00 -13.020 -35.329 -6.039 +X0E C01 C01 C CR16 0 -15.687 -35.247 -8.145 +X0E C02 C02 C CR16 0 -16.698 -37.631 -7.204 +X0E C03 C03 C CR6 -1 -15.138 -35.821 -7.001 +X0E C04 C04 C CR16 0 -16.706 -35.865 -8.819 +X0E C05 C05 C CR16 0 -17.214 -37.048 -8.348 +X0E C06 C06 C CR6 0 -15.642 -37.028 -6.509 +X0E C08 C08 C CR6 0 -15.033 -37.573 -5.259 +X0E C09 C09 C CR66 0 -13.807 -38.395 -2.926 +X0E C11 C11 C CR16 0 -15.491 -38.738 -4.587 +X0E C12 C12 C CR16 0 -14.878 -39.145 -3.438 +X0E C13 C13 C CR66 0 -13.410 -37.235 -3.632 +X0E C15 C15 C CR6 -1 -14.242 -34.010 -4.557 +X0E C16 C16 C CR16 0 -15.830 -31.889 -3.778 +X0E C17 C17 C CR16 0 -15.616 -34.176 -4.349 +X0E C18 C18 C CR6 0 -13.638 -32.776 -4.318 +X0E C19 C19 C CR16 0 -14.469 -31.707 -3.951 +X0E C20 C20 C CR16 0 -16.403 -33.117 -3.983 +X0E C21 C21 C CR6 0 -12.161 -32.649 -4.524 +X0E C22 C22 C CR66 0 -9.424 -32.509 -4.836 +X0E C24 C24 C CR16 0 -11.426 -31.591 -3.924 +X0E C25 C25 C CR16 0 -10.078 -31.514 -4.095 +X0E C26 C26 C CR66 0 -10.205 -33.556 -5.384 +X0E C27 C27 C CR16 0 -10.249 -39.102 -8.047 +X0E C28 C28 C CR16 0 -11.254 -38.156 -6.139 +X0E C29 C29 C CR6 0 -11.342 -36.967 -8.113 +X0E C30 C30 C CR16 0 -10.632 -37.986 -8.758 +X0E C31 C31 C CR16 0 -10.566 -39.192 -6.720 +X0E C32 C32 C CR6 0 -11.780 -35.708 -8.795 +X0E C33 C33 C CR6 0 -12.607 -33.297 -9.857 +X0E C35 C35 C CR16 0 -11.628 -35.466 -10.159 +X0E C36 C36 C CR16 0 -12.051 -34.257 -10.676 +X0E C37 C37 C CR16 0 -12.684 -33.598 -8.511 +X0E C38 C38 C CR16 0 -12.331 -36.474 -3.135 +X0E C39 C39 C CR16 0 -11.696 -36.845 -1.986 +X0E C40 C40 C CR16 0 -12.097 -37.989 -1.283 +X0E C41 C41 C CR16 0 -13.126 -38.752 -1.739 +X0E C42 C42 C CR16 0 -9.546 -34.553 -6.127 +X0E C43 C43 C CR16 0 -8.196 -34.512 -6.311 +X0E C44 C44 C CR16 0 -7.429 -33.477 -5.768 +X0E C45 C45 C CR16 0 -8.026 -32.492 -5.047 +X0E C46 C46 C CH2 0 -13.067 -31.954 -10.385 +X0E C48 C48 C C 0 -14.931 -30.711 -9.283 +X0E C49 C49 C CH1 0 -16.430 -30.387 -9.183 +X0E C50 C50 C CH2 0 -16.779 -29.190 -10.105 +X0E C53 C53 C CR6 0 -18.233 -28.781 -10.164 +X0E C54 C54 C C 0 -17.763 -32.382 -8.479 +X0E C56 C56 C CT 0 -19.588 -33.377 -10.069 +X0E C57 C57 C CR16 0 -18.915 -28.328 -9.042 +X0E C58 C58 C CR16 0 -20.244 -27.964 -9.144 +X0E C60 C60 C CR16 0 -20.283 -28.432 -11.359 +X0E C61 C61 C CR16 0 -18.955 -28.815 -11.350 +X0E C63 C63 C CH3 0 -18.898 -33.667 -11.408 +X0E C64 C64 C CH3 0 -20.404 -34.587 -9.623 +X0E C65 C65 C CH3 0 -20.461 -32.122 -10.131 +X0E N10 N10 N NRD6 1 -14.019 -36.850 -4.799 +X0E N14 N14 N NRD6 1 -11.650 -37.048 -6.796 +X0E N23 N23 N NRD6 1 -11.570 -33.624 -5.212 +X0E N34 N34 N NRD6 1 -12.323 -34.776 -7.989 +X0E N47 N47 N NH1 0 -14.482 -31.657 -10.143 +X0E N52 N52 N NH1 0 -17.302 -31.530 -9.433 +X0E N59 N59 N NRD6 0 -20.936 -28.007 -10.280 +X0E O51 O51 O O 0 -14.182 -30.068 -8.529 +X0E O55 O55 O O 0 -18.658 -33.321 -8.898 +X0E O62 O62 O O 0 -17.399 -32.325 -7.316 +X0E H1 H1 H H 0 -15.352 -34.438 -8.480 +X0E H2 H2 H H 0 -17.061 -38.446 -6.904 +X0E H3 H3 H H 0 -17.068 -35.476 -9.597 +X0E H4 H4 H H 0 -17.922 -37.472 -8.810 +X0E H5 H5 H H 0 -16.211 -39.239 -4.933 +X0E H6 H6 H H 0 -15.172 -39.920 -2.989 +X0E H7 H7 H H 0 -16.370 -31.158 -3.520 +X0E H8 H8 H H 0 -16.023 -35.008 -4.487 +X0E H9 H9 H H 0 -14.105 -30.851 -3.802 +X0E H10 H10 H H 0 -17.333 -33.230 -3.865 +X0E H11 H11 H H 0 -11.867 -30.923 -3.426 +X0E H12 H12 H H 0 -9.587 -30.804 -3.716 +X0E H13 H13 H H 0 -9.776 -39.797 -8.473 +X0E H14 H14 H H 0 -11.465 -38.229 -5.233 +X0E H15 H15 H H 0 -10.414 -37.919 -9.670 +X0E H16 H16 H H 0 -10.316 -39.947 -6.214 +X0E H17 H17 H H 0 -11.259 -36.117 -10.731 +X0E H18 H18 H H 0 -11.959 -34.091 -11.601 +X0E H19 H19 H H 0 -13.075 -32.958 -7.933 +X0E H20 H20 H H 0 -12.053 -35.706 -3.598 +X0E H21 H21 H H 0 -10.980 -36.324 -1.661 +X0E H22 H22 H H 0 -11.649 -38.232 -0.489 +X0E H23 H23 H H 0 -13.390 -39.516 -1.258 +X0E H24 H24 H H 0 -10.035 -35.244 -6.490 +X0E H25 H25 H H 0 -7.774 -35.192 -6.813 +X0E H26 H26 H H 0 -6.495 -33.460 -5.905 +X0E H27 H27 H H 0 -7.505 -31.799 -4.683 +X0E H28 H28 H H 0 -12.513 -31.255 -9.980 +X0E H29 H29 H H 0 -12.909 -31.924 -11.354 +X0E H30 H30 H H 0 -16.583 -30.075 -8.254 +X0E H31 H31 H H 0 -16.256 -28.416 -9.810 +X0E H32 H32 H H 0 -16.474 -29.405 -11.011 +X0E H33 H33 H H 0 -18.477 -28.280 -8.211 +X0E H34 H34 H H 0 -20.688 -27.665 -8.367 +X0E H35 H35 H H 0 -20.754 -28.470 -12.175 +X0E H36 H36 H H 0 -18.545 -29.112 -12.143 +X0E H37 H37 H H 0 -18.462 -32.866 -11.742 +X0E H38 H38 H H 0 -19.556 -33.961 -12.063 +X0E H39 H39 H H 0 -18.230 -34.362 -11.289 +X0E H40 H40 H H 0 -19.820 -35.361 -9.528 +X0E H41 H41 H H 0 -21.094 -34.785 -10.282 +X0E H42 H42 H H 0 -20.825 -34.403 -8.765 +X0E H43 H43 H H 0 -20.879 -31.969 -9.265 +X0E H44 H44 H H 0 -21.153 -32.230 -10.808 +X0E H45 H45 H H 0 -19.912 -31.355 -10.354 +X0E H46 H46 H H 0 -15.050 -32.148 -10.613 +X0E H47 H47 H H 0 -17.450 -31.667 -10.264 loop_ _chem_comp_acedrg.comp_id @@ -260,12 +259,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X0E N34 IR07 SING n 2.09 0.06 2.09 0.06 -X0E C03 IR07 SING n 2.11 0.1 2.11 0.1 -X0E N14 IR07 SING n 2.09 0.06 2.09 0.06 -X0E IR07 N23 SING n 2.09 0.06 2.09 0.06 -X0E IR07 N10 SING n 2.09 0.06 2.09 0.06 -X0E IR07 C15 SING n 2.11 0.1 2.11 0.1 +X0E N34 IR07 SINGLE n 2.09 0.06 2.09 0.06 +X0E C03 IR07 SINGLE n 2.11 0.1 2.11 0.1 +X0E N14 IR07 SINGLE n 2.09 0.06 2.09 0.06 +X0E IR07 N23 SINGLE n 2.09 0.06 2.09 0.06 +X0E IR07 N10 SINGLE n 2.09 0.06 2.09 0.06 +X0E IR07 C15 SINGLE n 2.11 0.1 2.11 0.1 X0E C60 C61 DOUBLE y 1.382 0.0100 1.382 0.0100 X0E C60 N59 SINGLE y 1.332 0.0156 1.332 0.0156 X0E C53 C61 SINGLE y 1.387 0.0100 1.387 0.0100 @@ -391,212 +390,224 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X0E C04 C01 C03 120.096 2.08 -X0E C04 C01 H1 119.262 1.50 -X0E C03 C01 H1 120.641 1.50 -X0E C05 C02 C06 120.102 1.61 -X0E C05 C02 H2 119.774 1.50 -X0E C06 C02 H2 120.124 1.50 -X0E C01 C03 C06 120.096 3.00 -X0E C05 C04 C01 119.321 1.50 -X0E C05 C04 H3 120.072 1.50 -X0E C01 C04 H3 120.606 1.50 -X0E C04 C05 C02 120.288 1.50 -X0E C04 C05 H4 119.917 1.50 -X0E C02 C05 H4 119.795 1.50 -X0E C02 C06 C03 120.096 2.08 -X0E C02 C06 C08 119.896 3.00 -X0E C03 C06 C08 120.007 1.87 -X0E C06 C08 N10 116.684 2.16 -X0E C06 C08 C11 121.089 3.00 -X0E N10 C08 C11 122.226 1.50 -X0E C13 C09 C12 118.794 1.50 -X0E C13 C09 C41 119.051 1.50 -X0E C12 C09 C41 122.155 1.50 -X0E C08 C11 C12 119.095 1.50 -X0E C08 C11 H5 120.419 1.50 -X0E C12 C11 H5 120.486 1.50 -X0E C11 C12 C09 119.612 1.50 -X0E C11 C12 H6 120.340 1.50 -X0E C09 C12 H6 120.048 1.50 -X0E N10 C13 C38 118.527 1.50 -X0E N10 C13 C09 122.182 1.50 -X0E C38 C13 C09 119.291 1.50 -X0E C17 C15 C18 120.096 3.00 -X0E C20 C16 C19 120.288 1.50 -X0E C20 C16 H7 119.917 1.50 -X0E C19 C16 H7 119.795 1.50 -X0E C15 C17 C20 120.096 2.08 -X0E C15 C17 H8 120.641 1.50 -X0E C20 C17 H8 119.262 1.50 -X0E C15 C18 C21 120.007 1.87 -X0E C15 C18 C19 120.096 2.08 -X0E C21 C18 C19 119.896 3.00 -X0E C18 C19 C16 120.102 1.61 -X0E C18 C19 H9 120.124 1.50 -X0E C16 C19 H9 119.774 1.50 -X0E C17 C20 C16 119.321 1.50 -X0E C17 C20 H10 120.606 1.50 -X0E C16 C20 H10 120.072 1.50 -X0E N23 C21 C18 116.684 2.16 -X0E N23 C21 C24 122.226 1.50 -X0E C18 C21 C24 121.089 3.00 -X0E C26 C22 C45 119.051 1.50 -X0E C26 C22 C25 118.794 1.50 -X0E C45 C22 C25 122.155 1.50 -X0E C21 C24 C25 119.095 1.50 -X0E C21 C24 H11 120.419 1.50 -X0E C25 C24 H11 120.486 1.50 -X0E C22 C25 C24 119.612 1.50 -X0E C22 C25 H12 120.048 1.50 -X0E C24 C25 H12 120.340 1.50 -X0E C42 C26 N23 118.527 1.50 -X0E C42 C26 C22 119.291 1.50 -X0E N23 C26 C22 122.182 1.50 -X0E C30 C27 C31 119.277 1.50 -X0E C30 C27 H13 120.268 1.50 -X0E C31 C27 H13 120.455 1.50 -X0E N14 C28 C31 123.665 1.50 -X0E N14 C28 H14 117.868 1.86 -X0E C31 C28 H14 118.470 1.50 -X0E C32 C29 C30 121.334 1.50 -X0E C32 C29 N14 116.581 1.50 -X0E C30 C29 N14 122.085 1.50 -X0E C29 C30 C27 119.060 1.50 -X0E C29 C30 H15 120.367 1.50 -X0E C27 C30 H15 120.573 1.50 -X0E C27 C31 C28 118.494 1.50 -X0E C27 C31 H16 120.818 1.50 -X0E C28 C31 H16 120.683 1.50 -X0E C35 C32 N34 121.995 1.50 -X0E C35 C32 C29 121.379 1.50 -X0E N34 C32 C29 116.626 1.50 -X0E C36 C33 C46 122.157 1.50 -X0E C36 C33 C37 117.015 1.50 -X0E C46 C33 C37 120.828 1.50 -X0E C36 C35 C32 119.243 1.50 -X0E C36 C35 H17 120.391 1.50 -X0E C32 C35 H17 120.366 1.50 -X0E C35 C36 C33 120.688 1.50 -X0E C35 C36 H18 119.496 1.50 -X0E C33 C36 H18 119.815 1.50 -X0E C33 C37 N34 123.061 1.50 -X0E C33 C37 H19 118.500 1.50 -X0E N34 C37 H19 118.439 1.50 -X0E C13 C38 C39 120.245 1.50 -X0E C13 C38 H20 119.624 1.50 -X0E C39 C38 H20 120.128 1.50 -X0E C38 C39 C40 120.745 1.50 -X0E C38 C39 H21 119.546 1.50 -X0E C40 C39 H21 119.708 1.50 -X0E C39 C40 C41 120.348 1.50 -X0E C39 C40 H22 119.812 1.50 -X0E C41 C40 H22 119.842 1.50 -X0E C09 C41 C40 120.320 1.50 -X0E C09 C41 H23 119.930 1.50 -X0E C40 C41 H23 119.750 1.50 -X0E C43 C42 C26 120.245 1.50 -X0E C43 C42 H24 120.128 1.50 -X0E C26 C42 H24 119.624 1.50 -X0E C42 C43 C44 120.745 1.50 -X0E C42 C43 H25 119.546 1.50 -X0E C44 C43 H25 119.708 1.50 -X0E C43 C44 C45 120.348 1.50 -X0E C43 C44 H26 119.812 1.50 -X0E C45 C44 H26 119.842 1.50 -X0E C44 C45 C22 120.320 1.50 -X0E C44 C45 H27 119.750 1.50 -X0E C22 C45 H27 119.930 1.50 -X0E N47 C46 C33 113.441 1.50 -X0E N47 C46 H28 108.941 1.50 -X0E N47 C46 H29 108.941 1.50 -X0E C33 C46 H28 108.985 1.50 -X0E C33 C46 H29 108.985 1.50 -X0E H28 C46 H29 107.905 1.50 -X0E N47 C48 C49 116.987 2.36 -X0E N47 C48 O51 122.574 1.50 -X0E C49 C48 O51 120.438 2.59 -X0E C50 C49 N52 110.577 2.04 -X0E C50 C49 C48 110.202 2.67 -X0E C50 C49 H30 108.342 2.27 -X0E N52 C49 C48 110.807 3.00 -X0E N52 C49 H30 108.667 2.08 -X0E C48 C49 H30 107.790 2.84 -X0E C53 C50 C49 113.470 3.00 -X0E C53 C50 H31 108.859 1.50 -X0E C53 C50 H32 108.859 1.50 -X0E C49 C50 H31 108.697 1.50 -X0E C49 C50 H32 108.697 1.50 -X0E H31 C50 H32 107.843 2.16 -X0E C61 C53 C50 121.652 1.50 -X0E C61 C53 C57 116.697 1.50 -X0E C50 C53 C57 121.652 1.50 -X0E N52 C54 O55 109.945 1.50 -X0E N52 C54 O62 124.509 1.50 -X0E O55 C54 O62 125.546 1.50 -X0E C63 C56 C65 111.556 1.74 -X0E C63 C56 C64 111.556 1.74 -X0E C63 C56 O55 107.310 3.00 -X0E C65 C56 C64 111.556 1.74 -X0E C65 C56 O55 107.310 3.00 -X0E C64 C56 O55 107.310 3.00 -X0E C53 C57 C58 119.668 1.50 -X0E C53 C57 H33 120.118 1.50 -X0E C58 C57 H33 120.215 1.50 -X0E N59 C58 C57 123.609 1.50 -X0E N59 C58 H34 118.027 1.50 -X0E C57 C58 H34 118.365 1.50 -X0E C61 C60 N59 123.609 1.50 -X0E C61 C60 H35 118.365 1.50 -X0E N59 C60 H35 118.027 1.50 -X0E C60 C61 C53 119.668 1.50 -X0E C60 C61 H36 120.215 1.50 -X0E C53 C61 H36 120.118 1.50 -X0E C56 C63 H37 109.498 1.50 -X0E C56 C63 H38 109.498 1.50 -X0E C56 C63 H39 109.498 1.50 -X0E H37 C63 H38 109.423 1.92 -X0E H37 C63 H39 109.423 1.92 -X0E H38 C63 H39 109.423 1.92 -X0E C56 C64 H40 109.498 1.50 -X0E C56 C64 H41 109.498 1.50 -X0E C56 C64 H42 109.498 1.50 -X0E H40 C64 H41 109.423 1.92 -X0E H40 C64 H42 109.423 1.92 -X0E H41 C64 H42 109.423 1.92 -X0E C56 C65 H43 109.498 1.50 -X0E C56 C65 H44 109.498 1.50 -X0E C56 C65 H45 109.498 1.50 -X0E H43 C65 H44 109.423 1.92 -X0E H43 C65 H45 109.423 1.92 -X0E H44 C65 H45 109.423 1.92 -X0E C08 N10 C13 118.090 1.50 -X0E C29 N14 C28 117.421 1.50 -X0E C26 N23 C21 118.090 1.50 -X0E C32 N34 C37 117.997 1.50 -X0E C46 N47 C48 122.336 1.50 -X0E C46 N47 H46 118.348 3.00 -X0E C48 N47 H46 119.316 3.00 -X0E C49 N52 C54 121.290 2.87 -X0E C49 N52 H47 119.229 3.00 -X0E C54 N52 H47 119.481 3.00 -X0E C60 N59 C58 116.751 2.24 -X0E C56 O55 C54 120.869 1.50 -X0E N14 IR07 C03 135.586 5.0 -X0E N14 IR07 N23 81.786 5.0 -X0E N14 IR07 N34 81.785 5.0 -X0E N14 IR07 N10 81.786 5.0 -X0E N14 IR07 C15 135.584 5.0 -X0E C03 IR07 N23 135.586 5.0 -X0E C03 IR07 N34 81.793 5.0 -X0E C03 IR07 N10 81.785 5.0 -X0E C03 IR07 C15 81.785 5.0 -X0E N23 IR07 N34 81.785 5.0 -X0E N23 IR07 N10 135.584 5.0 -X0E N23 IR07 C15 81.786 5.0 -X0E N34 IR07 N10 135.586 5.0 -X0E N34 IR07 C15 135.586 5.0 -X0E N10 IR07 C15 81.786 5.0 +X0E IR07 N34 C32 121.0015 5.0 +X0E IR07 N34 C37 121.0015 5.0 +X0E IR07 C03 C01 119.9520 5.0 +X0E IR07 C03 C06 119.9520 5.0 +X0E IR07 N14 C29 121.2895 5.0 +X0E IR07 N14 C28 121.2895 5.0 +X0E IR07 N23 C26 120.9550 5.0 +X0E IR07 N23 C21 120.9550 5.0 +X0E IR07 N10 C08 120.9550 5.0 +X0E IR07 N10 C13 120.9550 5.0 +X0E IR07 C15 C17 119.9520 5.0 +X0E IR07 C15 C18 119.9520 5.0 +X0E C04 C01 C03 120.096 2.08 +X0E C04 C01 H1 119.262 1.50 +X0E C03 C01 H1 120.641 1.50 +X0E C05 C02 C06 120.102 1.61 +X0E C05 C02 H2 119.774 1.50 +X0E C06 C02 H2 120.124 1.50 +X0E C01 C03 C06 120.096 3.00 +X0E C05 C04 C01 119.321 1.50 +X0E C05 C04 H3 120.072 1.50 +X0E C01 C04 H3 120.606 1.50 +X0E C04 C05 C02 120.288 1.50 +X0E C04 C05 H4 119.917 1.50 +X0E C02 C05 H4 119.795 1.50 +X0E C02 C06 C03 120.096 2.08 +X0E C02 C06 C08 119.896 3.00 +X0E C03 C06 C08 120.007 1.87 +X0E C06 C08 N10 116.684 2.16 +X0E C06 C08 C11 121.089 3.00 +X0E N10 C08 C11 122.226 1.50 +X0E C13 C09 C12 118.794 1.50 +X0E C13 C09 C41 119.051 1.50 +X0E C12 C09 C41 122.155 1.50 +X0E C08 C11 C12 119.095 1.50 +X0E C08 C11 H5 120.419 1.50 +X0E C12 C11 H5 120.486 1.50 +X0E C11 C12 C09 119.612 1.50 +X0E C11 C12 H6 120.340 1.50 +X0E C09 C12 H6 120.048 1.50 +X0E N10 C13 C38 118.527 1.50 +X0E N10 C13 C09 122.182 1.50 +X0E C38 C13 C09 119.291 1.50 +X0E C17 C15 C18 120.096 3.00 +X0E C20 C16 C19 120.288 1.50 +X0E C20 C16 H7 119.917 1.50 +X0E C19 C16 H7 119.795 1.50 +X0E C15 C17 C20 120.096 2.08 +X0E C15 C17 H8 120.641 1.50 +X0E C20 C17 H8 119.262 1.50 +X0E C15 C18 C21 120.007 1.87 +X0E C15 C18 C19 120.096 2.08 +X0E C21 C18 C19 119.896 3.00 +X0E C18 C19 C16 120.102 1.61 +X0E C18 C19 H9 120.124 1.50 +X0E C16 C19 H9 119.774 1.50 +X0E C17 C20 C16 119.321 1.50 +X0E C17 C20 H10 120.606 1.50 +X0E C16 C20 H10 120.072 1.50 +X0E N23 C21 C18 116.684 2.16 +X0E N23 C21 C24 122.226 1.50 +X0E C18 C21 C24 121.089 3.00 +X0E C26 C22 C45 119.051 1.50 +X0E C26 C22 C25 118.794 1.50 +X0E C45 C22 C25 122.155 1.50 +X0E C21 C24 C25 119.095 1.50 +X0E C21 C24 H11 120.419 1.50 +X0E C25 C24 H11 120.486 1.50 +X0E C22 C25 C24 119.612 1.50 +X0E C22 C25 H12 120.048 1.50 +X0E C24 C25 H12 120.340 1.50 +X0E C42 C26 N23 118.527 1.50 +X0E C42 C26 C22 119.291 1.50 +X0E N23 C26 C22 122.182 1.50 +X0E C30 C27 C31 119.277 1.50 +X0E C30 C27 H13 120.268 1.50 +X0E C31 C27 H13 120.455 1.50 +X0E N14 C28 C31 123.665 1.50 +X0E N14 C28 H14 117.868 1.86 +X0E C31 C28 H14 118.470 1.50 +X0E C32 C29 C30 121.334 1.50 +X0E C32 C29 N14 116.581 1.50 +X0E C30 C29 N14 122.085 1.50 +X0E C29 C30 C27 119.060 1.50 +X0E C29 C30 H15 120.367 1.50 +X0E C27 C30 H15 120.573 1.50 +X0E C27 C31 C28 118.494 1.50 +X0E C27 C31 H16 120.818 1.50 +X0E C28 C31 H16 120.683 1.50 +X0E C35 C32 N34 121.995 1.50 +X0E C35 C32 C29 121.379 1.50 +X0E N34 C32 C29 116.626 1.50 +X0E C36 C33 C46 122.157 1.50 +X0E C36 C33 C37 117.015 1.50 +X0E C46 C33 C37 120.828 1.50 +X0E C36 C35 C32 119.243 1.50 +X0E C36 C35 H17 120.391 1.50 +X0E C32 C35 H17 120.366 1.50 +X0E C35 C36 C33 120.688 1.50 +X0E C35 C36 H18 119.496 1.50 +X0E C33 C36 H18 119.815 1.50 +X0E C33 C37 N34 123.061 1.50 +X0E C33 C37 H19 118.500 1.50 +X0E N34 C37 H19 118.439 1.50 +X0E C13 C38 C39 120.245 1.50 +X0E C13 C38 H20 119.624 1.50 +X0E C39 C38 H20 120.128 1.50 +X0E C38 C39 C40 120.745 1.50 +X0E C38 C39 H21 119.546 1.50 +X0E C40 C39 H21 119.708 1.50 +X0E C39 C40 C41 120.348 1.50 +X0E C39 C40 H22 119.812 1.50 +X0E C41 C40 H22 119.842 1.50 +X0E C09 C41 C40 120.320 1.50 +X0E C09 C41 H23 119.930 1.50 +X0E C40 C41 H23 119.750 1.50 +X0E C43 C42 C26 120.245 1.50 +X0E C43 C42 H24 120.128 1.50 +X0E C26 C42 H24 119.624 1.50 +X0E C42 C43 C44 120.745 1.50 +X0E C42 C43 H25 119.546 1.50 +X0E C44 C43 H25 119.708 1.50 +X0E C43 C44 C45 120.348 1.50 +X0E C43 C44 H26 119.812 1.50 +X0E C45 C44 H26 119.842 1.50 +X0E C44 C45 C22 120.320 1.50 +X0E C44 C45 H27 119.750 1.50 +X0E C22 C45 H27 119.930 1.50 +X0E N47 C46 C33 113.441 1.50 +X0E N47 C46 H28 108.941 1.50 +X0E N47 C46 H29 108.941 1.50 +X0E C33 C46 H28 108.985 1.50 +X0E C33 C46 H29 108.985 1.50 +X0E H28 C46 H29 107.905 1.50 +X0E N47 C48 C49 116.987 2.36 +X0E N47 C48 O51 122.574 1.50 +X0E C49 C48 O51 120.438 2.59 +X0E C50 C49 N52 110.577 2.04 +X0E C50 C49 C48 110.202 2.67 +X0E C50 C49 H30 108.342 2.27 +X0E N52 C49 C48 110.807 3.00 +X0E N52 C49 H30 108.667 2.08 +X0E C48 C49 H30 107.790 2.84 +X0E C53 C50 C49 113.470 3.00 +X0E C53 C50 H31 108.859 1.50 +X0E C53 C50 H32 108.859 1.50 +X0E C49 C50 H31 108.697 1.50 +X0E C49 C50 H32 108.697 1.50 +X0E H31 C50 H32 107.843 2.16 +X0E C61 C53 C50 121.652 1.50 +X0E C61 C53 C57 116.697 1.50 +X0E C50 C53 C57 121.652 1.50 +X0E N52 C54 O55 109.945 1.50 +X0E N52 C54 O62 124.509 1.50 +X0E O55 C54 O62 125.546 1.50 +X0E C63 C56 C65 111.556 1.74 +X0E C63 C56 C64 111.556 1.74 +X0E C63 C56 O55 107.310 3.00 +X0E C65 C56 C64 111.556 1.74 +X0E C65 C56 O55 107.310 3.00 +X0E C64 C56 O55 107.310 3.00 +X0E C53 C57 C58 119.668 1.50 +X0E C53 C57 H33 120.118 1.50 +X0E C58 C57 H33 120.215 1.50 +X0E N59 C58 C57 123.609 1.50 +X0E N59 C58 H34 118.027 1.50 +X0E C57 C58 H34 118.365 1.50 +X0E C61 C60 N59 123.609 1.50 +X0E C61 C60 H35 118.365 1.50 +X0E N59 C60 H35 118.027 1.50 +X0E C60 C61 C53 119.668 1.50 +X0E C60 C61 H36 120.215 1.50 +X0E C53 C61 H36 120.118 1.50 +X0E C56 C63 H37 109.498 1.50 +X0E C56 C63 H38 109.498 1.50 +X0E C56 C63 H39 109.498 1.50 +X0E H37 C63 H38 109.423 1.92 +X0E H37 C63 H39 109.423 1.92 +X0E H38 C63 H39 109.423 1.92 +X0E C56 C64 H40 109.498 1.50 +X0E C56 C64 H41 109.498 1.50 +X0E C56 C64 H42 109.498 1.50 +X0E H40 C64 H41 109.423 1.92 +X0E H40 C64 H42 109.423 1.92 +X0E H41 C64 H42 109.423 1.92 +X0E C56 C65 H43 109.498 1.50 +X0E C56 C65 H44 109.498 1.50 +X0E C56 C65 H45 109.498 1.50 +X0E H43 C65 H44 109.423 1.92 +X0E H43 C65 H45 109.423 1.92 +X0E H44 C65 H45 109.423 1.92 +X0E C08 N10 C13 118.090 1.50 +X0E C29 N14 C28 117.421 1.50 +X0E C26 N23 C21 118.090 1.50 +X0E C32 N34 C37 117.997 1.50 +X0E C46 N47 C48 122.336 1.50 +X0E C46 N47 H46 118.348 3.00 +X0E C48 N47 H46 119.316 3.00 +X0E C49 N52 C54 121.290 2.87 +X0E C49 N52 H47 119.229 3.00 +X0E C54 N52 H47 119.481 3.00 +X0E C60 N59 C58 116.751 2.24 +X0E C56 O55 C54 120.869 1.50 +X0E N34 IR07 C03 81.79 5.0 +X0E N34 IR07 N14 81.78 5.0 +X0E N34 IR07 N23 81.78 5.0 +X0E N34 IR07 N10 135.59 5.0 +X0E N34 IR07 C15 135.59 5.0 +X0E C03 IR07 N14 135.59 5.0 +X0E C03 IR07 N23 135.59 5.0 +X0E C03 IR07 N10 81.78 5.0 +X0E C03 IR07 C15 81.78 5.0 +X0E N14 IR07 N23 81.79 5.0 +X0E N14 IR07 N10 81.79 5.0 +X0E N14 IR07 C15 135.58 5.0 +X0E N23 IR07 N10 135.58 5.0 +X0E N23 IR07 C15 81.79 5.0 +X0E N10 IR07 C15 81.79 5.0 loop_ _chem_comp_tor.comp_id @@ -608,117 +619,74 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X0E const_171 C04 C01 C03 C06 0.000 0.0 1 -X0E const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 -X0E const_sp2_sp2_4 H1 C01 C04 H3 0.000 0.0 1 -X0E const_35 C09 C13 C38 C39 0.000 0.0 1 -X0E const_38 N10 C13 C38 H20 0.000 0.0 1 -X0E const_21 C09 C13 N10 C08 0.000 0.0 1 -X0E const_51 C18 C15 C17 C20 0.000 0.0 1 -X0E const_189 C17 C15 C18 C19 0.000 0.0 1 -X0E const_61 C20 C16 C19 C18 0.000 0.0 1 -X0E const_64 H7 C16 C19 H9 0.000 0.0 1 -X0E const_57 C19 C16 C20 C17 0.000 0.0 1 -X0E const_60 H7 C16 C20 H10 0.000 0.0 1 -X0E const_53 C15 C17 C20 C16 0.000 0.0 1 -X0E const_56 H8 C17 C20 H10 0.000 0.0 1 -X0E const_65 C15 C18 C19 C16 0.000 0.0 1 -X0E const_68 C21 C18 C19 H9 0.000 0.0 1 -X0E sp2_sp2_191 C19 C18 C21 C24 180.000 5.0 2 -X0E sp2_sp2_194 C15 C18 C21 N23 180.000 5.0 2 -X0E const_195 N23 C21 C24 C25 0.000 0.0 1 -X0E const_198 C18 C21 C24 H11 0.000 0.0 1 -X0E const_69 C24 C21 N23 C26 0.000 0.0 1 -X0E const_77 C26 C22 C25 C24 0.000 0.0 1 -X0E const_80 C45 C22 C25 H12 0.000 0.0 1 -X0E const_73 C45 C22 C26 C42 0.000 0.0 1 -X0E const_76 C25 C22 C26 N23 0.000 0.0 1 -X0E const_185 C26 C22 C45 C44 0.000 0.0 1 -X0E const_188 C25 C22 C45 H27 0.000 0.0 1 -X0E const_81 C21 C24 C25 C22 0.000 0.0 1 -X0E const_84 H11 C24 C25 H12 0.000 0.0 1 -X0E const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 -X0E const_12 H2 C02 C05 H4 0.000 0.0 1 -X0E const_13 C05 C02 C06 C03 0.000 0.0 1 -X0E const_16 H2 C02 C06 C08 0.000 0.0 1 -X0E const_85 C22 C26 C42 C43 0.000 0.0 1 -X0E const_88 N23 C26 C42 H24 0.000 0.0 1 -X0E const_71 C22 C26 N23 C21 0.000 0.0 1 -X0E const_101 C31 C27 C30 C29 0.000 0.0 1 -X0E const_104 H13 C27 C30 H15 0.000 0.0 1 -X0E const_173 C30 C27 C31 C28 0.000 0.0 1 -X0E const_176 H13 C27 C31 H16 0.000 0.0 1 -X0E const_113 N14 C28 C31 C27 0.000 0.0 1 -X0E const_116 H14 C28 C31 H16 0.000 0.0 1 -X0E const_111 C31 C28 N14 C29 0.000 0.0 1 -X0E const_105 N14 C29 C30 C27 0.000 0.0 1 -X0E const_108 C32 C29 C30 H15 0.000 0.0 1 -X0E sp2_sp2_165 C30 C29 C32 C35 180.000 5.0 2 -X0E sp2_sp2_168 N14 C29 C32 N34 180.000 5.0 2 -X0E const_109 C30 C29 N14 C28 0.000 0.0 1 -X0E const_117 N34 C32 C35 C36 0.000 0.0 1 -X0E const_120 C29 C32 C35 H17 0.000 0.0 1 -X0E const_163 C35 C32 N34 C37 0.000 0.0 1 -X0E const_125 C37 C33 C36 C35 0.000 0.0 1 -X0E const_128 C46 C33 C36 H18 0.000 0.0 1 -X0E const_129 C36 C33 C37 N34 0.000 0.0 1 -X0E const_132 C46 C33 C37 H19 0.000 0.0 1 -X0E sp2_sp3_8 C36 C33 C46 N47 -90.000 20.0 6 -X0E const_121 C32 C35 C36 C33 0.000 0.0 1 -X0E const_124 H17 C35 C36 H18 0.000 0.0 1 -X0E const_17 C01 C03 C06 C02 0.000 0.0 1 -X0E const_133 C33 C37 N34 C32 0.000 0.0 1 -X0E const_39 C13 C38 C39 C40 0.000 0.0 1 -X0E const_42 H20 C38 C39 H21 0.000 0.0 1 -X0E const_43 C38 C39 C40 C41 0.000 0.0 1 -X0E const_46 H21 C39 C40 H22 0.000 0.0 1 -X0E const_47 C39 C40 C41 C09 0.000 0.0 1 -X0E const_50 H22 C40 C41 H23 0.000 0.0 1 -X0E const_89 C26 C42 C43 C44 0.000 0.0 1 -X0E const_92 H24 C42 C43 H25 0.000 0.0 1 -X0E const_93 C42 C43 C44 C45 0.000 0.0 1 -X0E const_96 H25 C43 C44 H26 0.000 0.0 1 -X0E const_97 C43 C44 C45 C22 0.000 0.0 1 -X0E const_100 H26 C44 C45 H27 0.000 0.0 1 -X0E const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 -X0E const_sp2_sp2_8 H3 C04 C05 H4 0.000 0.0 1 -X0E sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 -X0E sp2_sp3_25 N47 C48 C49 C50 0.000 20.0 6 -X0E sp2_sp2_151 C49 C48 N47 C46 180.000 5.0 2 -X0E sp2_sp2_154 O51 C48 N47 H46 180.000 5.0 2 -X0E sp3_sp3_10 N52 C49 C50 C53 180.000 10.0 3 -X0E sp2_sp3_19 C54 N52 C49 C50 0.000 20.0 6 -X0E sp2_sp3_14 C61 C53 C50 C49 -90.000 20.0 6 -X0E const_155 C61 C53 C57 C58 0.000 0.0 1 -X0E const_158 C50 C53 C57 H33 0.000 0.0 1 -X0E const_135 C57 C53 C61 C60 0.000 0.0 1 -X0E const_138 C50 C53 C61 H36 0.000 0.0 1 -X0E sp2_sp2_159 O55 C54 N52 C49 180.000 5.0 2 -X0E sp2_sp2_162 O62 C54 N52 H47 180.000 5.0 2 -X0E sp2_sp2_169 N52 C54 O55 C56 180.000 5.0 2 -X0E sp3_sp3_4 C65 C56 C63 H37 60.000 10.0 3 -X0E sp3_sp3_31 C63 C56 C64 H40 60.000 10.0 3 -X0E sp3_sp3_19 C63 C56 C65 H43 180.000 10.0 3 -X0E sp3_sp3_37 C63 C56 O55 C54 180.000 20.0 3 -X0E const_147 C53 C57 C58 N59 0.000 0.0 1 -X0E const_150 H33 C57 C58 H34 0.000 0.0 1 -X0E const_145 C57 C58 N59 C60 0.000 0.0 1 -X0E const_139 N59 C60 C61 C53 0.000 0.0 1 -X0E const_142 H35 C60 C61 H36 0.000 0.0 1 -X0E const_143 C61 C60 N59 C58 0.000 0.0 1 -X0E sp2_sp2_177 C02 C06 C08 C11 180.000 5.0 2 -X0E sp2_sp2_180 C03 C06 C08 N10 180.000 5.0 2 -X0E const_19 C11 C08 N10 C13 0.000 0.0 1 -X0E const_181 N10 C08 C11 C12 0.000 0.0 1 -X0E const_184 C06 C08 C11 H5 0.000 0.0 1 -X0E const_23 C12 C09 C13 N10 0.000 0.0 1 -X0E const_26 C41 C09 C13 C38 0.000 0.0 1 -X0E const_199 C13 C09 C41 C40 0.000 0.0 1 -X0E const_202 C12 C09 C41 H23 0.000 0.0 1 -X0E const_27 C13 C09 C12 C11 0.000 0.0 1 -X0E const_30 C41 C09 C12 H6 0.000 0.0 1 -X0E const_31 C08 C11 C12 C09 0.000 0.0 1 -X0E const_34 H5 C11 C12 H6 0.000 0.0 1 +X0E const_0 C04 C01 C03 C06 0.000 0.0 1 +X0E const_1 C03 C01 C04 C05 0.000 0.0 1 +X0E const_2 N10 C13 C38 C39 180.000 0.0 1 +X0E const_3 C38 C13 N10 C08 180.000 0.0 1 +X0E const_4 C18 C15 C17 C20 0.000 0.0 1 +X0E const_5 C17 C15 C18 C21 180.000 0.0 1 +X0E const_6 C20 C16 C19 C18 0.000 0.0 1 +X0E const_7 C19 C16 C20 C17 0.000 0.0 1 +X0E const_8 C15 C17 C20 C16 0.000 0.0 1 +X0E const_9 C15 C18 C19 C16 0.000 0.0 1 +X0E sp2_sp2_1 C15 C18 C21 N23 180.000 5.0 2 +X0E const_10 N23 C21 C24 C25 0.000 0.0 1 +X0E const_11 C18 C21 N23 C26 180.000 0.0 1 +X0E const_12 C26 C22 C25 C24 0.000 0.0 1 +X0E const_13 C45 C22 C26 C42 0.000 0.0 1 +X0E const_14 C26 C22 C45 C44 0.000 0.0 1 +X0E const_15 C21 C24 C25 C22 0.000 0.0 1 +X0E const_16 C06 C02 C05 C04 0.000 0.0 1 +X0E const_17 C05 C02 C06 C03 0.000 0.0 1 +X0E const_18 N23 C26 C42 C43 180.000 0.0 1 +X0E const_19 C42 C26 N23 C21 180.000 0.0 1 +X0E const_20 C31 C27 C30 C29 0.000 0.0 1 +X0E const_21 C30 C27 C31 C28 0.000 0.0 1 +X0E const_22 N14 C28 C31 C27 0.000 0.0 1 +X0E const_23 C31 C28 N14 C29 0.000 0.0 1 +X0E const_24 C32 C29 C30 C27 180.000 0.0 1 +X0E sp2_sp2_2 C30 C29 C32 C35 180.000 5.0 2 +X0E const_25 C32 C29 N14 C28 180.000 0.0 1 +X0E const_26 N34 C32 C35 C36 0.000 0.0 1 +X0E const_27 C35 C32 N34 C37 0.000 0.0 1 +X0E const_28 C46 C33 C36 C35 180.000 0.0 1 +X0E const_29 C46 C33 C37 N34 180.000 0.0 1 +X0E sp2_sp3_1 C36 C33 C46 N47 -90.000 20.0 6 +X0E const_30 C32 C35 C36 C33 0.000 0.0 1 +X0E const_31 C01 C03 C06 C02 0.000 0.0 1 +X0E const_32 C33 C37 N34 C32 0.000 0.0 1 +X0E const_33 C13 C38 C39 C40 0.000 0.0 1 +X0E const_34 C38 C39 C40 C41 0.000 0.0 1 +X0E const_35 C39 C40 C41 C09 0.000 0.0 1 +X0E const_36 C26 C42 C43 C44 0.000 0.0 1 +X0E const_37 C42 C43 C44 C45 0.000 0.0 1 +X0E const_38 C43 C44 C45 C22 0.000 0.0 1 +X0E const_39 C01 C04 C05 C02 0.000 0.0 1 +X0E sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +X0E sp2_sp3_3 N47 C48 C49 C50 0.000 20.0 6 +X0E sp2_sp2_3 C49 C48 N47 C46 180.000 5.0 2 +X0E sp3_sp3_1 N52 C49 C50 C53 180.000 10.0 3 +X0E sp2_sp3_4 C54 N52 C49 C50 0.000 20.0 6 +X0E sp2_sp3_5 C61 C53 C50 C49 -90.000 20.0 6 +X0E const_40 C50 C53 C57 C58 180.000 0.0 1 +X0E const_41 C50 C53 C61 C60 180.000 0.0 1 +X0E sp2_sp2_4 O55 C54 N52 C49 180.000 5.0 2 +X0E sp2_sp2_5 N52 C54 O55 C56 180.000 5.0 2 +X0E sp3_sp3_2 C65 C56 C63 H37 60.000 10.0 3 +X0E sp3_sp3_3 C63 C56 C64 H40 60.000 10.0 3 +X0E sp3_sp3_4 C63 C56 C65 H43 180.000 10.0 3 +X0E sp2_sp3_6 C63 C56 O55 C54 180.000 20.0 3 +X0E const_42 C53 C57 C58 N59 0.000 0.0 1 +X0E const_43 C57 C58 N59 C60 0.000 0.0 1 +X0E const_44 N59 C60 C61 C53 0.000 0.0 1 +X0E const_45 C61 C60 N59 C58 0.000 0.0 1 +X0E sp2_sp2_6 C02 C06 C08 N10 0.000 5.0 2 +X0E const_46 C06 C08 N10 C13 180.000 0.0 1 +X0E const_47 C06 C08 C11 C12 180.000 0.0 1 +X0E const_48 C12 C09 C13 N10 0.000 0.0 1 +X0E const_49 C13 C09 C41 C40 0.000 0.0 1 +X0E const_50 C13 C09 C12 C11 0.000 0.0 1 +X0E const_51 C08 C11 C12 C09 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -736,123 +704,147 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X0E plan-1 C01 0.020 -X0E plan-1 C02 0.020 -X0E plan-1 C03 0.020 -X0E plan-1 C04 0.020 -X0E plan-1 C05 0.020 -X0E plan-1 C06 0.020 -X0E plan-1 C08 0.020 -X0E plan-1 H1 0.020 -X0E plan-1 H2 0.020 -X0E plan-1 H3 0.020 -X0E plan-1 H4 0.020 -X0E plan-2 C09 0.020 -X0E plan-2 C12 0.020 -X0E plan-2 C13 0.020 -X0E plan-2 C38 0.020 -X0E plan-2 C39 0.020 -X0E plan-2 C40 0.020 -X0E plan-2 C41 0.020 -X0E plan-2 H20 0.020 -X0E plan-2 H21 0.020 -X0E plan-2 H22 0.020 -X0E plan-2 H23 0.020 -X0E plan-2 N10 0.020 -X0E plan-3 C06 0.020 -X0E plan-3 C08 0.020 -X0E plan-3 C09 0.020 -X0E plan-3 C11 0.020 -X0E plan-3 C12 0.020 -X0E plan-3 C13 0.020 -X0E plan-3 C38 0.020 -X0E plan-3 C41 0.020 -X0E plan-3 H5 0.020 -X0E plan-3 H6 0.020 -X0E plan-3 N10 0.020 -X0E plan-4 C15 0.020 -X0E plan-4 C16 0.020 -X0E plan-4 C17 0.020 -X0E plan-4 C18 0.020 -X0E plan-4 C19 0.020 -X0E plan-4 C20 0.020 -X0E plan-4 C21 0.020 -X0E plan-4 H10 0.020 -X0E plan-4 H7 0.020 -X0E plan-4 H8 0.020 -X0E plan-4 H9 0.020 -X0E plan-5 C18 0.020 -X0E plan-5 C21 0.020 -X0E plan-5 C22 0.020 -X0E plan-5 C24 0.020 -X0E plan-5 C25 0.020 -X0E plan-5 C26 0.020 -X0E plan-5 C42 0.020 -X0E plan-5 C45 0.020 -X0E plan-5 H11 0.020 -X0E plan-5 H12 0.020 -X0E plan-5 N23 0.020 -X0E plan-6 C22 0.020 -X0E plan-6 C25 0.020 -X0E plan-6 C26 0.020 -X0E plan-6 C42 0.020 -X0E plan-6 C43 0.020 -X0E plan-6 C44 0.020 -X0E plan-6 C45 0.020 -X0E plan-6 H24 0.020 -X0E plan-6 H25 0.020 -X0E plan-6 H26 0.020 -X0E plan-6 H27 0.020 -X0E plan-6 N23 0.020 -X0E plan-7 C27 0.020 -X0E plan-7 C28 0.020 -X0E plan-7 C29 0.020 -X0E plan-7 C30 0.020 -X0E plan-7 C31 0.020 -X0E plan-7 C32 0.020 -X0E plan-7 H13 0.020 -X0E plan-7 H14 0.020 -X0E plan-7 H15 0.020 -X0E plan-7 H16 0.020 -X0E plan-7 N14 0.020 -X0E plan-8 C29 0.020 -X0E plan-8 C32 0.020 -X0E plan-8 C33 0.020 -X0E plan-8 C35 0.020 -X0E plan-8 C36 0.020 -X0E plan-8 C37 0.020 -X0E plan-8 C46 0.020 -X0E plan-8 H17 0.020 -X0E plan-8 H18 0.020 -X0E plan-8 H19 0.020 -X0E plan-8 N34 0.020 -X0E plan-9 C50 0.020 -X0E plan-9 C53 0.020 -X0E plan-9 C57 0.020 -X0E plan-9 C58 0.020 -X0E plan-9 C60 0.020 -X0E plan-9 C61 0.020 -X0E plan-9 H33 0.020 -X0E plan-9 H34 0.020 -X0E plan-9 H35 0.020 -X0E plan-9 H36 0.020 -X0E plan-9 N59 0.020 -X0E plan-10 C48 0.020 -X0E plan-10 C49 0.020 -X0E plan-10 N47 0.020 -X0E plan-10 O51 0.020 -X0E plan-11 C54 0.020 -X0E plan-11 N52 0.020 -X0E plan-11 O55 0.020 -X0E plan-11 O62 0.020 -X0E plan-12 C46 0.020 -X0E plan-12 C48 0.020 -X0E plan-12 H46 0.020 -X0E plan-12 N47 0.020 -X0E plan-13 C49 0.020 -X0E plan-13 C54 0.020 -X0E plan-13 H47 0.020 -X0E plan-13 N52 0.020 +X0E plan-14 IR07 0.060 +X0E plan-14 N34 0.060 +X0E plan-14 C32 0.060 +X0E plan-14 C37 0.060 +X0E plan-15 IR07 0.060 +X0E plan-15 C03 0.060 +X0E plan-15 C01 0.060 +X0E plan-15 C06 0.060 +X0E plan-16 IR07 0.060 +X0E plan-16 N14 0.060 +X0E plan-16 C29 0.060 +X0E plan-16 C28 0.060 +X0E plan-17 IR07 0.060 +X0E plan-17 N23 0.060 +X0E plan-17 C26 0.060 +X0E plan-17 C21 0.060 +X0E plan-18 IR07 0.060 +X0E plan-18 N10 0.060 +X0E plan-18 C08 0.060 +X0E plan-18 C13 0.060 +X0E plan-19 IR07 0.060 +X0E plan-19 C15 0.060 +X0E plan-19 C17 0.060 +X0E plan-19 C18 0.060 +X0E plan-1 C01 0.020 +X0E plan-1 C02 0.020 +X0E plan-1 C03 0.020 +X0E plan-1 C04 0.020 +X0E plan-1 C05 0.020 +X0E plan-1 C06 0.020 +X0E plan-1 C08 0.020 +X0E plan-1 H1 0.020 +X0E plan-1 H2 0.020 +X0E plan-1 H3 0.020 +X0E plan-1 H4 0.020 +X0E plan-2 C09 0.020 +X0E plan-2 C12 0.020 +X0E plan-2 C13 0.020 +X0E plan-2 C38 0.020 +X0E plan-2 C39 0.020 +X0E plan-2 C40 0.020 +X0E plan-2 C41 0.020 +X0E plan-2 H20 0.020 +X0E plan-2 H21 0.020 +X0E plan-2 H22 0.020 +X0E plan-2 H23 0.020 +X0E plan-2 N10 0.020 +X0E plan-3 C06 0.020 +X0E plan-3 C08 0.020 +X0E plan-3 C09 0.020 +X0E plan-3 C11 0.020 +X0E plan-3 C12 0.020 +X0E plan-3 C13 0.020 +X0E plan-3 C38 0.020 +X0E plan-3 C41 0.020 +X0E plan-3 H5 0.020 +X0E plan-3 H6 0.020 +X0E plan-3 N10 0.020 +X0E plan-4 C15 0.020 +X0E plan-4 C16 0.020 +X0E plan-4 C17 0.020 +X0E plan-4 C18 0.020 +X0E plan-4 C19 0.020 +X0E plan-4 C20 0.020 +X0E plan-4 C21 0.020 +X0E plan-4 H10 0.020 +X0E plan-4 H7 0.020 +X0E plan-4 H8 0.020 +X0E plan-4 H9 0.020 +X0E plan-5 C18 0.020 +X0E plan-5 C21 0.020 +X0E plan-5 C22 0.020 +X0E plan-5 C24 0.020 +X0E plan-5 C25 0.020 +X0E plan-5 C26 0.020 +X0E plan-5 C42 0.020 +X0E plan-5 C45 0.020 +X0E plan-5 H11 0.020 +X0E plan-5 H12 0.020 +X0E plan-5 N23 0.020 +X0E plan-6 C22 0.020 +X0E plan-6 C25 0.020 +X0E plan-6 C26 0.020 +X0E plan-6 C42 0.020 +X0E plan-6 C43 0.020 +X0E plan-6 C44 0.020 +X0E plan-6 C45 0.020 +X0E plan-6 H24 0.020 +X0E plan-6 H25 0.020 +X0E plan-6 H26 0.020 +X0E plan-6 H27 0.020 +X0E plan-6 N23 0.020 +X0E plan-7 C27 0.020 +X0E plan-7 C28 0.020 +X0E plan-7 C29 0.020 +X0E plan-7 C30 0.020 +X0E plan-7 C31 0.020 +X0E plan-7 C32 0.020 +X0E plan-7 H13 0.020 +X0E plan-7 H14 0.020 +X0E plan-7 H15 0.020 +X0E plan-7 H16 0.020 +X0E plan-7 N14 0.020 +X0E plan-8 C29 0.020 +X0E plan-8 C32 0.020 +X0E plan-8 C33 0.020 +X0E plan-8 C35 0.020 +X0E plan-8 C36 0.020 +X0E plan-8 C37 0.020 +X0E plan-8 C46 0.020 +X0E plan-8 H17 0.020 +X0E plan-8 H18 0.020 +X0E plan-8 H19 0.020 +X0E plan-8 N34 0.020 +X0E plan-9 C50 0.020 +X0E plan-9 C53 0.020 +X0E plan-9 C57 0.020 +X0E plan-9 C58 0.020 +X0E plan-9 C60 0.020 +X0E plan-9 C61 0.020 +X0E plan-9 H33 0.020 +X0E plan-9 H34 0.020 +X0E plan-9 H35 0.020 +X0E plan-9 H36 0.020 +X0E plan-9 N59 0.020 +X0E plan-10 C48 0.020 +X0E plan-10 C49 0.020 +X0E plan-10 N47 0.020 +X0E plan-10 O51 0.020 +X0E plan-11 C54 0.020 +X0E plan-11 N52 0.020 +X0E plan-11 O55 0.020 +X0E plan-11 O62 0.020 +X0E plan-12 C46 0.020 +X0E plan-12 C48 0.020 +X0E plan-12 H46 0.020 +X0E plan-12 N47 0.020 +X0E plan-13 C49 0.020 +X0E plan-13 C54 0.020 +X0E plan-13 H47 0.020 +X0E plan-13 N52 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -919,14 +911,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X0E acedrg 290 "dictionary generator" -X0E acedrg_database 12 "data source" -X0E rdkit 2019.09.1 "Chemoinformatics tool" -X0E servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X0E servalcat 0.4.62 'optimization tool' +X0E acedrg 311 'dictionary generator' +X0E 'acedrg_database' 12 'data source' +X0E rdkit 2019.09.1 'Chemoinformatics tool' +X0E servalcat 0.4.93 'optimization tool' +X0E metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X1C.cif b/x/X1C.cif index 6564d481e9..cd2ccd841c 100644 --- a/x/X1C.cif +++ b/x/X1C.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X1C X1C . NON-POLYMER 94 56 . data_comp_X1C - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,101 +20,101 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X1C IR07 IR07 IR IR 2.00 -10.811 -33.497 -8.452 -X1C C01 C01 C CR16 0 -8.049 -34.904 -8.148 -X1C C02 C02 C CR16 0 -9.066 -36.122 -5.903 -X1C C03 C03 C CR6 -1 -9.430 -34.871 -7.908 -X1C C04 C04 C CR16 0 -7.196 -35.514 -7.269 -X1C C05 C05 C CR16 0 -7.704 -36.126 -6.152 -X1C C06 C06 C CR6 0 -9.961 -35.508 -6.792 -X1C C08 C08 C CR6 0 -11.439 -35.487 -6.569 -X1C C09 C09 C CR66 0 -14.168 -35.446 -6.179 -X1C C11 C11 C CR16 0 -12.075 -36.543 -5.864 -X1C C12 C12 C CR16 0 -13.421 -36.518 -5.667 -X1C C13 C13 C CR66 0 -13.481 -34.431 -6.889 -X1C C15 C15 C CR6 -1 -10.535 -32.128 -6.989 -X1C C16 C16 C CR16 0 -8.860 -31.218 -4.988 -X1C C17 C17 C CR16 0 -10.934 -32.154 -5.647 -X1C C18 C18 C CR6 0 -9.300 -31.603 -7.336 -X1C C19 C19 C CR16 0 -8.454 -31.166 -6.311 -X1C C20 C20 C CR16 0 -10.095 -31.716 -4.657 -X1C C21 C21 C CR6 0 -8.893 -31.553 -8.770 -X1C C22 C22 C CR66 0 -8.152 -31.457 -11.419 -X1C C24 C24 C CR16 0 -8.201 -30.420 -9.272 -X1C C25 C25 C CR16 0 -7.831 -30.377 -10.581 -X1C C26 C26 C CR66 0 -8.859 -32.550 -10.862 -X1C C27 C27 C CR16 0 -13.355 -36.379 -11.475 -X1C C28 C28 C CR16 0 -11.552 -36.182 -9.974 -X1C C29 C29 C CR6 0 -12.566 -34.244 -10.714 -X1C C30 C30 C CR16 0 -13.460 -35.006 -11.474 -X1C C31 C31 C CR16 0 -12.390 -36.980 -10.713 -X1C C32 C32 C CR6 0 -12.632 -32.749 -10.660 -X1C C33 C33 C CR6 0 -12.713 -30.002 -10.435 -X1C C35 C35 C CR16 0 -13.167 -31.983 -11.693 -X1C C36 C36 C CR16 0 -13.208 -30.610 -11.563 -X1C C37 C37 C CR16 0 -12.199 -30.826 -9.453 -X1C C38 C38 C CH2 0 -12.751 -28.501 -10.253 -X1C C39 C39 C CR16 0 -14.235 -33.354 -7.401 -X1C C40 C40 C CR16 0 -15.584 -33.294 -7.211 -X1C C41 C41 C CR16 0 -16.256 -34.299 -6.508 -X1C C42 C42 C CR16 0 -15.568 -35.357 -6.006 -X1C C43 C43 C CR16 0 -9.181 -33.637 -11.703 -X1C C44 C44 C CR16 0 -8.810 -33.633 -13.015 -X1C C45 C45 C CR16 0 -8.111 -32.551 -13.561 -X1C C46 C46 C CR16 0 -7.792 -31.481 -12.786 -X1C C48 C48 C C 0 -15.118 -27.808 -10.582 -X1C C49 C49 C CH2 0 -16.449 -27.569 -9.897 -X1C C50 C50 C CH2 0 -17.204 -28.864 -9.595 -X1C C51 C51 C CR6 0 -18.665 -28.676 -9.245 -X1C C53 C53 C CR16 0 -19.658 -28.689 -10.215 -X1C C54 C54 C CR16 0 -20.979 -28.516 -9.848 -X1C C56 C56 C CR16 0 -20.427 -28.320 -7.659 -X1C C57 C57 C CR16 0 -19.083 -28.486 -7.935 -X1C N10 N10 N NRD6 0 -12.121 -34.471 -7.098 -X1C N14 N14 N NRD6 0 -11.627 -34.836 -9.943 -X1C N23 N23 N NRD6 0 -9.248 -32.575 -9.542 -X1C N34 N34 N NRD6 0 -12.136 -32.161 -9.552 -X1C N47 N47 N NH1 0 -14.054 -28.020 -9.798 -X1C N55 N55 N NRD6 0 -21.378 -28.332 -8.591 -X1C O52 O52 O O 0 -15.054 -27.842 -11.820 -X1C H1 H1 H H 0 -7.686 -34.489 -8.909 -X1C H2 H2 H H 0 -9.387 -36.551 -5.128 -X1C H3 H3 H H 0 -6.266 -35.519 -7.428 -X1C H4 H4 H H 0 -7.119 -36.550 -5.544 -X1C H5 H5 H H 0 -11.569 -37.260 -5.517 -X1C H6 H6 H H 0 -13.849 -37.208 -5.187 -X1C H7 H7 H H 0 -8.280 -30.912 -4.308 -X1C H8 H8 H H 0 -11.778 -32.494 -5.406 -X1C H9 H9 H H 0 -7.602 -30.817 -6.517 -X1C H10 H10 H H 0 -10.362 -31.752 -3.752 -X1C H11 H11 H H 0 -7.984 -29.702 -8.699 -X1C H12 H12 H H 0 -7.357 -29.636 -10.921 -X1C H13 H13 H H 0 -13.946 -36.900 -11.994 -X1C H14 H14 H H 0 -10.891 -36.601 -9.453 -X1C H15 H15 H H 0 -14.121 -34.587 -11.998 -X1C H16 H16 H H 0 -12.302 -37.918 -10.695 -X1C H17 H17 H H 0 -13.508 -32.391 -12.473 -X1C H18 H18 H H 0 -13.573 -30.086 -12.258 -X1C H19 H19 H H 0 -11.860 -30.420 -8.672 -X1C H20 H20 H H 0 -12.528 -28.068 -11.105 -X1C H21 H21 H H 0 -12.070 -28.236 -9.598 -X1C H22 H22 H H 0 -13.806 -32.673 -7.863 -X1C H23 H23 H H 0 -16.070 -32.564 -7.560 -X1C H24 H24 H H 0 -17.190 -34.244 -6.387 -X1C H25 H25 H H 0 -16.026 -36.027 -5.530 -X1C H26 H26 H H 0 -9.639 -34.371 -11.355 -X1C H27 H27 H H 0 -9.032 -34.370 -13.563 -X1C H28 H28 H H 0 -7.864 -32.563 -14.472 -X1C H29 H29 H H 0 -7.316 -30.761 -13.159 -X1C H30 H30 H H 0 -16.998 -27.011 -10.472 -X1C H31 H31 H H 0 -16.296 -27.090 -9.066 -X1C H32 H32 H H 0 -17.138 -29.455 -10.378 -X1C H33 H33 H H 0 -16.754 -29.321 -8.851 -X1C H34 H34 H H 0 -19.431 -28.815 -11.119 -X1C H35 H35 H H 0 -21.637 -28.527 -10.524 -X1C H36 H36 H H 0 -20.688 -28.191 -6.762 -X1C H37 H37 H H 0 -18.452 -28.469 -7.238 -X1C H38 H38 H H 0 -14.127 -27.908 -8.920 +X1C IR07 IR07 IR IR 2.00 -10.741 -33.583 -8.421 +X1C C01 C01 C CR16 0 -8.037 -34.953 -8.059 +X1C C02 C02 C CR16 0 -9.102 -36.899 -6.433 +X1C C03 C03 C CR6 -1 -9.386 -34.887 -7.688 +X1C C04 C04 C CR16 0 -7.242 -35.980 -7.627 +X1C C05 C05 C CR16 0 -7.773 -36.949 -6.815 +X1C C06 C06 C CR6 0 -9.936 -35.854 -6.858 +X1C C08 C08 C CR6 0 -11.382 -35.712 -6.509 +X1C C09 C09 C CR66 0 -14.048 -35.353 -5.916 +X1C C11 C11 C CR16 0 -12.039 -36.597 -5.613 +X1C C12 C12 C CR16 0 -13.357 -36.421 -5.327 +X1C C13 C13 C CR66 0 -13.340 -34.501 -6.801 +X1C C15 C15 C CR6 -1 -10.204 -32.337 -6.925 +X1C C16 C16 C CR16 0 -9.433 -30.433 -5.077 +X1C C17 C17 C CR16 0 -10.754 -32.314 -5.636 +X1C C18 C18 C CR6 0 -9.252 -31.397 -7.296 +X1C C19 C19 C CR16 0 -8.874 -30.438 -6.344 +X1C C20 C20 C CR16 0 -10.370 -31.368 -4.724 +X1C C21 C21 C CR6 0 -8.708 -31.485 -8.685 +X1C C22 C22 C CR66 0 -7.764 -31.732 -11.261 +X1C C24 C24 C CR16 0 -7.732 -30.579 -9.177 +X1C C25 C25 C CR16 0 -7.270 -30.700 -10.451 +X1C C26 C26 C CR66 0 -8.739 -32.606 -10.717 +X1C C27 C27 C CR16 0 -13.119 -36.423 -11.740 +X1C C28 C28 C CR16 0 -11.627 -36.208 -9.930 +X1C C29 C29 C CR6 0 -12.612 -34.296 -10.756 +X1C C30 C30 C CR16 0 -13.299 -35.058 -11.707 +X1C C31 C31 C CR16 0 -12.271 -37.010 -10.840 +X1C C32 C32 C CR6 0 -12.731 -32.812 -10.631 +X1C C33 C33 C CR6 0 -12.829 -30.088 -10.237 +X1C C35 C35 C CR16 0 -13.555 -32.027 -11.435 +X1C C36 C36 C CR16 0 -13.592 -30.664 -11.225 +X1C C37 C37 C CR16 0 -12.040 -30.935 -9.478 +X1C C38 C38 C CH2 0 -12.857 -28.598 -9.979 +X1C C39 C39 C CR16 0 -14.043 -33.429 -7.388 +X1C C40 C40 C CR16 0 -15.361 -33.218 -7.107 +X1C C41 C41 C CR16 0 -16.053 -34.063 -6.235 +X1C C42 C42 C CR16 0 -15.416 -35.111 -5.652 +X1C C43 C43 C CR16 0 -9.229 -33.641 -11.539 +X1C C44 C44 C CR16 0 -8.773 -33.796 -12.816 +X1C C45 C45 C CR16 0 -7.812 -32.930 -13.346 +X1C C46 C46 C CR16 0 -7.318 -31.916 -12.590 +X1C C48 C48 C C 0 -15.181 -27.709 -10.157 +X1C C49 C49 C CH2 0 -16.477 -27.449 -9.413 +X1C C50 C50 C CH2 0 -17.411 -28.666 -9.359 +X1C C51 C51 C CR6 0 -18.855 -28.376 -9.709 +X1C C53 C53 C CR16 0 -19.306 -28.396 -11.022 +X1C C54 C54 C CR16 0 -20.633 -28.125 -11.297 +X1C C56 C56 C CR16 0 -21.105 -27.818 -9.101 +X1C C57 C57 C CR16 0 -19.797 -28.075 -8.735 +X1C N10 N10 N NRD6 1 -12.008 -34.693 -7.098 +X1C N14 N14 N NRD6 1 -11.778 -34.872 -9.866 +X1C N23 N23 N NRD6 1 -9.214 -32.467 -9.431 +X1C N34 N34 N NRD6 1 -11.981 -32.260 -9.658 +X1C N47 N47 N NH1 0 -14.136 -28.139 -9.439 +X1C N55 N55 N NRD6 0 -21.536 -27.837 -10.361 +X1C O52 O52 O O 0 -15.132 -27.561 -11.388 +X1C H1 H1 H H 0 -7.660 -34.299 -8.614 +X1C H2 H2 H H 0 -9.438 -37.579 -5.875 +X1C H3 H3 H H 0 -6.334 -36.024 -7.882 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+X1C H28 H28 H H 0 -7.508 -33.049 -14.232 +X1C H29 H29 H H 0 -6.669 -31.338 -12.951 +X1C H30 H30 H H 0 -16.938 -26.715 -9.851 +X1C H31 H31 H H 0 -16.269 -27.172 -8.506 +X1C H32 H32 H H 0 -17.070 -29.355 -9.972 +X1C H33 H33 H H 0 -17.372 -29.046 -8.454 +X1C H34 H34 H H 0 -18.710 -28.593 -11.722 +X1C H35 H35 H H 0 -20.918 -28.144 -12.195 +X1C H36 H36 H H 0 -21.728 -27.616 -8.423 +X1C H37 H37 H H 0 -19.546 -28.049 -7.830 +X1C H38 H38 H H 0 -14.192 -28.156 -8.552 loop_ _chem_comp_acedrg.comp_id @@ -226,12 +225,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X1C N14 IR07 SING n 2.15 0.03 2.15 0.03 -X1C N34 IR07 SING n 2.15 0.03 2.15 0.03 -X1C N23 IR07 SING n 2.04 0.03 2.04 0.03 -X1C IR07 C03 SING n 2.01 0.02 2.01 0.02 -X1C IR07 N10 SING n 2.04 0.03 2.04 0.03 -X1C IR07 C15 SING n 2.01 0.02 2.01 0.02 +X1C N14 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X1C N34 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X1C N23 IR07 SINGLE n 2.04 0.03 2.04 0.03 +X1C IR07 C03 SINGLE n 2.01 0.02 2.01 0.02 +X1C IR07 N10 SINGLE n 2.04 0.03 2.04 0.03 +X1C IR07 C15 SINGLE n 2.01 0.02 2.01 0.02 X1C C44 C45 DOUBLE y 1.401 0.0145 1.401 0.0145 X1C C45 C46 SINGLE y 1.360 0.0112 1.360 0.0112 X1C C43 C44 SINGLE y 1.364 0.0110 1.364 0.0110 @@ -340,181 +339,193 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X1C C04 C01 C03 120.096 2.08 -X1C C04 C01 H1 119.262 1.50 -X1C C03 C01 H1 120.641 1.50 -X1C C05 C02 C06 120.102 1.61 -X1C C05 C02 H2 119.774 1.50 -X1C C06 C02 H2 120.124 1.50 -X1C C01 C03 C06 120.096 3.00 -X1C C01 C04 C05 119.321 1.50 -X1C C01 C04 H3 120.606 1.50 -X1C C05 C04 H3 120.072 1.50 -X1C C04 C05 C02 120.288 1.50 -X1C C04 C05 H4 119.917 1.50 -X1C C02 C05 H4 119.795 1.50 -X1C C03 C06 C02 120.096 2.08 -X1C C03 C06 C08 120.007 1.87 -X1C C02 C06 C08 119.896 3.00 -X1C N10 C08 C06 116.684 2.16 -X1C N10 C08 C11 122.226 1.50 -X1C C06 C08 C11 121.089 3.00 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C08 118.090 1.50 -X1C C29 N14 C28 117.421 1.50 -X1C C26 N23 C21 118.090 1.50 -X1C C32 N34 C37 117.997 1.50 -X1C C38 N47 C48 122.965 2.13 -X1C C38 N47 H38 118.591 3.00 -X1C C48 N47 H38 118.443 2.87 -X1C C54 N55 C56 116.751 2.24 -X1C C15 IR07 N10 90.0 5.0 -X1C C15 IR07 N14 180.0 5.0 -X1C C15 IR07 N34 90.0 5.0 -X1C C15 IR07 C03 90.0 5.0 -X1C C15 IR07 N23 90.0 5.0 -X1C N10 IR07 N14 90.0 5.0 -X1C N10 IR07 N34 90.0 5.0 -X1C N10 IR07 C03 90.0 5.0 -X1C N10 IR07 N23 180.0 5.0 -X1C N14 IR07 N34 90.0 5.0 -X1C N14 IR07 C03 90.0 5.0 -X1C N14 IR07 N23 90.0 5.0 -X1C N34 IR07 C03 180.0 5.0 -X1C N34 IR07 N23 90.0 5.0 -X1C C03 IR07 N23 90.0 5.0 +X1C IR07 N14 C29 121.2895 5.0 +X1C IR07 N14 C28 121.2895 5.0 +X1C IR07 N34 C32 121.0015 5.0 +X1C IR07 N34 C37 121.0015 5.0 +X1C IR07 N23 C26 120.9550 5.0 +X1C IR07 N23 C21 120.9550 5.0 +X1C IR07 C03 C01 119.9520 5.0 +X1C IR07 C03 C06 119.9520 5.0 +X1C IR07 N10 C13 120.9550 5.0 +X1C IR07 N10 C08 120.9550 5.0 +X1C IR07 C15 C18 119.9520 5.0 +X1C IR07 C15 C17 119.9520 5.0 +X1C C04 C01 C03 120.096 2.08 +X1C C04 C01 H1 119.262 1.50 +X1C C03 C01 H1 120.641 1.50 +X1C C05 C02 C06 120.102 1.61 +X1C C05 C02 H2 119.774 1.50 +X1C C06 C02 H2 120.124 1.50 +X1C C01 C03 C06 120.096 3.00 +X1C C01 C04 C05 119.321 1.50 +X1C C01 C04 H3 120.606 1.50 +X1C C05 C04 H3 120.072 1.50 +X1C C04 C05 C02 120.288 1.50 +X1C C04 C05 H4 119.917 1.50 +X1C C02 C05 H4 119.795 1.50 +X1C C03 C06 C02 120.096 2.08 +X1C C03 C06 C08 120.007 1.87 +X1C C02 C06 C08 119.896 3.00 +X1C N10 C08 C06 116.684 2.16 +X1C N10 C08 C11 122.226 1.50 +X1C C06 C08 C11 121.089 3.00 +X1C C13 C09 C42 119.051 1.50 +X1C C13 C09 C12 118.794 1.50 +X1C C42 C09 C12 122.155 1.50 +X1C C08 C11 C12 119.095 1.50 +X1C C08 C11 H5 120.419 1.50 +X1C C12 C11 H5 120.486 1.50 +X1C C09 C12 C11 119.612 1.50 +X1C C09 C12 H6 120.048 1.50 +X1C C11 C12 H6 120.340 1.50 +X1C C39 C13 N10 118.527 1.50 +X1C C39 C13 C09 119.291 1.50 +X1C N10 C13 C09 122.182 1.50 +X1C C18 C15 C17 120.096 3.00 +X1C C19 C16 C20 120.288 1.50 +X1C C19 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1.50 +X1C N14 C28 H14 117.868 1.86 +X1C C30 C29 C32 121.334 1.50 +X1C C30 C29 N14 122.085 1.50 +X1C C32 C29 N14 116.581 1.50 +X1C C27 C30 C29 119.060 1.50 +X1C C27 C30 H15 120.573 1.50 +X1C C29 C30 H15 120.367 1.50 +X1C C27 C31 C28 118.494 1.50 +X1C C27 C31 H16 120.818 1.50 +X1C C28 C31 H16 120.683 1.50 +X1C C35 C32 C29 121.379 1.50 +X1C C35 C32 N34 121.995 1.50 +X1C C29 C32 N34 116.626 1.50 +X1C C36 C33 C38 122.157 1.50 +X1C C36 C33 C37 117.015 1.50 +X1C C38 C33 C37 120.828 1.50 +X1C C36 C35 C32 119.243 1.50 +X1C C36 C35 H17 120.391 1.50 +X1C C32 C35 H17 120.366 1.50 +X1C C35 C36 C33 120.688 1.50 +X1C C35 C36 H18 119.496 1.50 +X1C C33 C36 H18 119.815 1.50 +X1C C33 C37 N34 123.061 1.50 +X1C C33 C37 H19 118.500 1.50 +X1C N34 C37 H19 118.439 1.50 +X1C C33 C38 N47 113.441 1.50 +X1C C33 C38 H20 108.985 1.50 +X1C C33 C38 H21 108.985 1.50 +X1C N47 C38 H20 108.941 1.50 +X1C N47 C38 H21 108.941 1.50 +X1C H20 C38 H21 107.905 1.50 +X1C C40 C39 C13 120.245 1.50 +X1C C40 C39 H22 120.128 1.50 +X1C C13 C39 H22 119.624 1.50 +X1C C39 C40 C41 120.745 1.50 +X1C C39 C40 H23 119.546 1.50 +X1C C41 C40 H23 119.708 1.50 +X1C C40 C41 C42 120.348 1.50 +X1C C40 C41 H24 119.812 1.50 +X1C C42 C41 H24 119.842 1.50 +X1C C41 C42 C09 120.320 1.50 +X1C C41 C42 H25 119.750 1.50 +X1C C09 C42 H25 119.930 1.50 +X1C C44 C43 C26 120.245 1.50 +X1C C44 C43 H26 120.128 1.50 +X1C C26 C43 H26 119.624 1.50 +X1C C45 C44 C43 120.745 1.50 +X1C C45 C44 H27 119.708 1.50 +X1C C43 C44 H27 119.546 1.50 +X1C C44 C45 C46 120.348 1.50 +X1C C44 C45 H28 119.812 1.50 +X1C C46 C45 H28 119.842 1.50 +X1C C45 C46 C22 120.320 1.50 +X1C C45 C46 H29 119.750 1.50 +X1C C22 C46 H29 119.930 1.50 +X1C O52 C48 N47 122.384 1.50 +X1C O52 C48 C49 121.618 1.50 +X1C N47 C48 C49 115.998 2.17 +X1C C48 C49 C50 112.904 3.00 +X1C C48 C49 H30 108.683 1.50 +X1C C48 C49 H31 108.683 1.50 +X1C C50 C49 H30 109.012 1.50 +X1C C50 C49 H31 109.012 1.50 +X1C H30 C49 H31 108.265 1.50 +X1C C51 C50 C49 113.705 2.48 +X1C C51 C50 H32 108.886 1.50 +X1C C51 C50 H33 108.886 1.50 +X1C C49 C50 H32 108.651 1.50 +X1C C49 C50 H33 108.651 1.50 +X1C H32 C50 H33 107.667 2.49 +X1C C53 C51 C50 121.652 3.00 +X1C C53 C51 C57 116.697 1.50 +X1C C50 C51 C57 121.652 3.00 +X1C C54 C53 C51 119.668 1.50 +X1C C54 C53 H34 120.215 1.50 +X1C C51 C53 H34 120.118 1.50 +X1C C53 C54 N55 123.609 1.50 +X1C C53 C54 H35 118.365 1.50 +X1C N55 C54 H35 118.027 1.50 +X1C N55 C56 C57 123.609 1.50 +X1C N55 C56 H36 118.027 1.50 +X1C C57 C56 H36 118.365 1.50 +X1C C51 C57 C56 119.668 1.50 +X1C C51 C57 H37 120.118 1.50 +X1C C56 C57 H37 120.215 1.50 +X1C C13 N10 C08 118.090 1.50 +X1C C29 N14 C28 117.421 1.50 +X1C C26 N23 C21 118.090 1.50 +X1C C32 N34 C37 117.997 1.50 +X1C C38 N47 C48 122.965 2.13 +X1C C38 N47 H38 118.591 3.00 +X1C C48 N47 H38 118.443 2.87 +X1C C54 N55 C56 116.751 2.24 +X1C C15 IR07 N10 87.52 7.25 +X1C C15 IR07 N14 172.9 3.32 +X1C C15 IR07 N34 97.34 4.18 +X1C C15 IR07 C03 88.15 2.82 +X1C C15 IR07 N23 87.52 7.25 +X1C N10 IR07 N14 92.71 4.98 +X1C N10 IR07 N34 92.71 4.98 +X1C N10 IR07 C03 87.52 7.25 +X1C N10 IR07 N23 172.64 2.23 +X1C N14 IR07 N34 77.38 5.81 +X1C N14 IR07 C03 97.34 4.18 +X1C N14 IR07 N23 92.71 4.98 +X1C N34 IR07 C03 172.9 3.32 +X1C N34 IR07 N23 92.71 4.98 +X1C C03 IR07 N23 87.52 7.25 loop_ _chem_comp_tor.comp_id @@ -526,224 +537,206 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X1C const_181 C04 C01 C03 C06 0.000 0.0 1 -X1C const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 -X1C const_sp2_sp2_4 H1 C01 C04 H3 0.000 0.0 1 -X1C const_35 C09 C13 C39 C40 0.000 0.0 1 -X1C const_38 N10 C13 C39 H22 0.000 0.0 1 -X1C const_21 C09 C13 N10 C08 0.000 0.0 1 -X1C const_187 C18 C15 C17 C20 0.000 0.0 1 -X1C const_51 C17 C15 C18 C19 0.000 0.0 1 -X1C const_57 C20 C16 C19 C18 0.000 0.0 1 -X1C const_60 H7 C16 C19 H9 0.000 0.0 1 -X1C const_61 C19 C16 C20 C17 0.000 0.0 1 -X1C const_64 H7 C16 C20 H10 0.000 0.0 1 -X1C const_65 C15 C17 C20 C16 0.000 0.0 1 -X1C const_68 H8 C17 C20 H10 0.000 0.0 1 -X1C const_53 C15 C18 C19 C16 0.000 0.0 1 -X1C const_56 C21 C18 C19 H9 0.000 0.0 1 -X1C sp2_sp2_177 C19 C18 C21 C24 180.000 5.0 2 -X1C sp2_sp2_180 C15 C18 C21 N23 180.000 5.0 2 -X1C const_173 N23 C21 C24 C25 0.000 0.0 1 -X1C const_176 C18 C21 C24 H11 0.000 0.0 1 -X1C const_69 C24 C21 N23 C26 0.000 0.0 1 -X1C const_77 C26 C22 C25 C24 0.000 0.0 1 -X1C const_80 C46 C22 C25 H12 0.000 0.0 1 -X1C const_73 C46 C22 C26 C43 0.000 0.0 1 -X1C const_76 C25 C22 C26 N23 0.000 0.0 1 -X1C const_85 C26 C22 C46 C45 0.000 0.0 1 -X1C const_88 C25 C22 C46 H29 0.000 0.0 1 -X1C const_81 C21 C24 C25 C22 0.000 0.0 1 -X1C const_84 H11 C24 C25 H12 0.000 0.0 1 -X1C const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 -X1C const_12 H2 C02 C05 H4 0.000 0.0 1 -X1C const_13 C05 C02 C06 C03 0.000 0.0 1 -X1C const_16 H2 C02 C06 C08 0.000 0.0 1 -X1C const_101 C22 C26 C43 C44 0.000 0.0 1 -X1C const_104 N23 C26 C43 H26 0.000 0.0 1 -X1C const_71 C22 C26 N23 C21 0.000 0.0 1 -X1C const_105 C31 C27 C30 C29 0.000 0.0 1 -X1C const_108 H13 C27 C30 H15 0.000 0.0 1 -X1C const_155 C30 C27 C31 C28 0.000 0.0 1 -X1C const_158 H13 C27 C31 H16 0.000 0.0 1 -X1C const_117 N14 C28 C31 C27 0.000 0.0 1 -X1C const_120 H14 C28 C31 H16 0.000 0.0 1 -X1C const_115 C31 C28 N14 C29 0.000 0.0 1 -X1C const_109 N14 C29 C30 C27 0.000 0.0 1 -X1C const_112 C32 C29 C30 H15 0.000 0.0 1 -X1C sp2_sp2_159 C30 C29 C32 C35 180.000 5.0 2 -X1C sp2_sp2_162 N14 C29 C32 N34 180.000 5.0 2 -X1C const_113 C30 C29 N14 C28 0.000 0.0 1 -X1C const_121 N34 C32 C35 C36 0.000 0.0 1 -X1C const_124 C29 C32 C35 H17 0.000 0.0 1 -X1C const_163 C35 C32 N34 C37 0.000 0.0 1 -X1C const_129 C37 C33 C36 C35 0.000 0.0 1 -X1C const_132 C38 C33 C36 H18 0.000 0.0 1 -X1C const_133 C36 C33 C37 N34 0.000 0.0 1 -X1C const_136 C38 C33 C37 H19 0.000 0.0 1 -X1C sp2_sp3_2 C36 C33 C38 N47 -90.000 20.0 6 -X1C const_125 C32 C35 C36 C33 0.000 0.0 1 -X1C const_128 H17 C35 C36 H18 0.000 0.0 1 -X1C const_17 C01 C03 C06 C02 0.000 0.0 1 -X1C const_137 C33 C37 N34 C32 0.000 0.0 1 -X1C sp2_sp3_8 C48 N47 C38 C33 120.000 20.0 6 -X1C const_39 C13 C39 C40 C41 0.000 0.0 1 -X1C const_42 H22 C39 C40 H23 0.000 0.0 1 -X1C const_43 C39 C40 C41 C42 0.000 0.0 1 -X1C const_46 H23 C40 C41 H24 0.000 0.0 1 -X1C const_47 C40 C41 C42 C09 0.000 0.0 1 -X1C const_50 H24 C41 C42 H25 0.000 0.0 1 -X1C const_97 C26 C43 C44 C45 0.000 0.0 1 -X1C const_100 H26 C43 C44 H27 0.000 0.0 1 -X1C const_93 C43 C44 C45 C46 0.000 0.0 1 -X1C const_96 H27 C44 C45 H28 0.000 0.0 1 -X1C const_89 C44 C45 C46 C22 0.000 0.0 1 -X1C const_92 H28 C45 C46 H29 0.000 0.0 1 -X1C const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 -X1C const_sp2_sp2_8 H3 C04 C05 H4 0.000 0.0 1 -X1C sp2_sp3_20 O52 C48 C49 C50 120.000 20.0 6 -X1C sp2_sp2_169 C49 C48 N47 C38 180.000 5.0 2 -X1C sp2_sp2_172 O52 C48 N47 H38 180.000 5.0 2 -X1C sp3_sp3_1 C48 C49 C50 C51 180.000 10.0 3 -X1C sp2_sp3_14 C53 C51 C50 C49 -90.000 20.0 6 -X1C const_139 C57 C51 C53 C54 0.000 0.0 1 -X1C const_142 C50 C51 C53 H34 0.000 0.0 1 -X1C const_165 C53 C51 C57 C56 0.000 0.0 1 -X1C const_168 C50 C51 C57 H37 0.000 0.0 1 -X1C const_143 C51 C53 C54 N55 0.000 0.0 1 -X1C const_146 H34 C53 C54 H35 0.000 0.0 1 -X1C const_147 C53 C54 N55 C56 0.000 0.0 1 -X1C const_151 N55 C56 C57 C51 0.000 0.0 1 -X1C const_154 H36 C56 C57 H37 0.000 0.0 1 -X1C const_149 C57 C56 N55 C54 0.000 0.0 1 -X1C sp2_sp2_183 C02 C06 C08 C11 180.000 5.0 2 -X1C sp2_sp2_186 C03 C06 C08 N10 180.000 5.0 2 -X1C const_19 C11 C08 N10 C13 0.000 0.0 1 -X1C const_189 N10 C08 C11 C12 0.000 0.0 1 -X1C const_192 C06 C08 C11 H5 0.000 0.0 1 -X1C const_23 C42 C09 C13 C39 0.000 0.0 1 -X1C const_26 C12 C09 C13 N10 0.000 0.0 1 -X1C const_193 C13 C09 C42 C41 0.000 0.0 1 -X1C const_196 C12 C09 C42 H25 0.000 0.0 1 -X1C const_27 C13 C09 C12 C11 0.000 0.0 1 -X1C const_30 C42 C09 C12 H6 0.000 0.0 1 -X1C const_31 C08 C11 C12 C09 0.000 0.0 1 -X1C const_34 H5 C11 C12 H6 0.000 0.0 1 +X1C const_0 C04 C01 C03 C06 0.000 0.0 1 +X1C const_1 C03 C01 C04 C05 0.000 0.0 1 +X1C const_2 N10 C13 C39 C40 180.000 0.0 1 +X1C const_3 C39 C13 N10 C08 180.000 0.0 1 +X1C const_4 C18 C15 C17 C20 0.000 0.0 1 +X1C const_5 C17 C15 C18 C21 180.000 0.0 1 +X1C const_6 C20 C16 C19 C18 0.000 0.0 1 +X1C const_7 C19 C16 C20 C17 0.000 0.0 1 +X1C const_8 C15 C17 C20 C16 0.000 0.0 1 +X1C const_9 C21 C18 C19 C16 180.000 0.0 1 +X1C sp2_sp2_1 C15 C18 C21 N23 180.000 5.0 2 +X1C const_10 N23 C21 C24 C25 0.000 0.0 1 +X1C const_11 C24 C21 N23 C26 0.000 0.0 1 +X1C const_12 C46 C22 C25 C24 180.000 0.0 1 +X1C const_13 C46 C22 C26 C43 0.000 0.0 1 +X1C const_14 C26 C22 C46 C45 0.000 0.0 1 +X1C const_15 C21 C24 C25 C22 0.000 0.0 1 +X1C const_16 C06 C02 C05 C04 0.000 0.0 1 +X1C const_17 C05 C02 C06 C03 0.000 0.0 1 +X1C const_18 C22 C26 C43 C44 0.000 0.0 1 +X1C const_19 C43 C26 N23 C21 180.000 0.0 1 +X1C const_20 C31 C27 C30 C29 0.000 0.0 1 +X1C const_21 C30 C27 C31 C28 0.000 0.0 1 +X1C const_22 N14 C28 C31 C27 0.000 0.0 1 +X1C const_23 C31 C28 N14 C29 0.000 0.0 1 +X1C const_24 C32 C29 C30 C27 180.000 0.0 1 +X1C sp2_sp2_2 C30 C29 C32 C35 180.000 5.0 2 +X1C const_25 C30 C29 N14 C28 0.000 0.0 1 +X1C const_26 C29 C32 C35 C36 180.000 0.0 1 +X1C const_27 C35 C32 N34 C37 0.000 0.0 1 +X1C const_28 C38 C33 C36 C35 180.000 0.0 1 +X1C const_29 C38 C33 C37 N34 180.000 0.0 1 +X1C sp2_sp3_1 C36 C33 C38 N47 -90.000 20.0 6 +X1C const_30 C32 C35 C36 C33 0.000 0.0 1 +X1C const_31 C01 C03 C06 C02 0.000 0.0 1 +X1C const_32 C33 C37 N34 C32 0.000 0.0 1 +X1C sp2_sp3_2 C48 N47 C38 C33 120.000 20.0 6 +X1C const_33 C13 C39 C40 C41 0.000 0.0 1 +X1C const_34 C39 C40 C41 C42 0.000 0.0 1 +X1C const_35 C40 C41 C42 C09 0.000 0.0 1 +X1C const_36 C26 C43 C44 C45 0.000 0.0 1 +X1C const_37 C43 C44 C45 C46 0.000 0.0 1 +X1C const_38 C44 C45 C46 C22 0.000 0.0 1 +X1C const_39 C01 C04 C05 C02 0.000 0.0 1 +X1C sp2_sp3_3 O52 C48 C49 C50 120.000 20.0 6 +X1C sp2_sp2_3 O52 C48 N47 C38 0.000 5.0 2 +X1C sp3_sp3_1 C48 C49 C50 C51 180.000 10.0 3 +X1C sp2_sp3_4 C53 C51 C50 C49 -90.000 20.0 6 +X1C const_40 C50 C51 C53 C54 180.000 0.0 1 +X1C const_41 C50 C51 C57 C56 180.000 0.0 1 +X1C const_42 C51 C53 C54 N55 0.000 0.0 1 +X1C const_43 C53 C54 N55 C56 0.000 0.0 1 +X1C const_44 N55 C56 C57 C51 0.000 0.0 1 +X1C const_45 C57 C56 N55 C54 0.000 0.0 1 +X1C sp2_sp2_4 C03 C06 C08 N10 180.000 5.0 2 +X1C const_46 C06 C08 N10 C13 180.000 0.0 1 +X1C const_47 N10 C08 C11 C12 0.000 0.0 1 +X1C const_48 C42 C09 C13 C39 0.000 0.0 1 +X1C const_49 C13 C09 C42 C41 0.000 0.0 1 +X1C const_50 C13 C09 C12 C11 0.000 0.0 1 +X1C const_51 C08 C11 C12 C09 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X1C plan-1 C01 0.020 -X1C plan-1 C02 0.020 -X1C plan-1 C03 0.020 -X1C plan-1 C04 0.020 -X1C plan-1 C05 0.020 -X1C plan-1 C06 0.020 -X1C plan-1 C08 0.020 -X1C plan-1 H1 0.020 -X1C plan-1 H2 0.020 -X1C plan-1 H3 0.020 -X1C plan-1 H4 0.020 -X1C plan-2 C09 0.020 -X1C plan-2 C12 0.020 -X1C plan-2 C13 0.020 -X1C plan-2 C39 0.020 -X1C plan-2 C40 0.020 -X1C plan-2 C41 0.020 -X1C plan-2 C42 0.020 -X1C plan-2 H22 0.020 -X1C plan-2 H23 0.020 -X1C plan-2 H24 0.020 -X1C plan-2 H25 0.020 -X1C plan-2 N10 0.020 -X1C plan-3 C06 0.020 -X1C plan-3 C08 0.020 -X1C plan-3 C09 0.020 -X1C plan-3 C11 0.020 -X1C plan-3 C12 0.020 -X1C plan-3 C13 0.020 -X1C plan-3 C39 0.020 -X1C plan-3 C42 0.020 -X1C plan-3 H5 0.020 -X1C plan-3 H6 0.020 -X1C plan-3 N10 0.020 -X1C plan-4 C15 0.020 -X1C plan-4 C16 0.020 -X1C plan-4 C17 0.020 -X1C plan-4 C18 0.020 -X1C plan-4 C19 0.020 -X1C plan-4 C20 0.020 -X1C plan-4 C21 0.020 -X1C plan-4 H10 0.020 -X1C plan-4 H7 0.020 -X1C plan-4 H8 0.020 -X1C plan-4 H9 0.020 -X1C plan-5 C18 0.020 -X1C plan-5 C21 0.020 -X1C plan-5 C22 0.020 -X1C plan-5 C24 0.020 -X1C plan-5 C25 0.020 -X1C plan-5 C26 0.020 -X1C plan-5 C43 0.020 -X1C plan-5 C46 0.020 -X1C plan-5 H11 0.020 -X1C plan-5 H12 0.020 -X1C plan-5 N23 0.020 -X1C plan-6 C22 0.020 -X1C plan-6 C25 0.020 -X1C plan-6 C26 0.020 -X1C plan-6 C43 0.020 -X1C plan-6 C44 0.020 -X1C plan-6 C45 0.020 -X1C plan-6 C46 0.020 -X1C plan-6 H26 0.020 -X1C plan-6 H27 0.020 -X1C plan-6 H28 0.020 -X1C plan-6 H29 0.020 -X1C plan-6 N23 0.020 -X1C plan-7 C27 0.020 -X1C plan-7 C28 0.020 -X1C plan-7 C29 0.020 -X1C plan-7 C30 0.020 -X1C plan-7 C31 0.020 -X1C plan-7 C32 0.020 -X1C plan-7 H13 0.020 -X1C plan-7 H14 0.020 -X1C plan-7 H15 0.020 -X1C plan-7 H16 0.020 -X1C plan-7 N14 0.020 -X1C plan-8 C29 0.020 -X1C plan-8 C32 0.020 -X1C plan-8 C33 0.020 -X1C plan-8 C35 0.020 -X1C plan-8 C36 0.020 -X1C plan-8 C37 0.020 -X1C plan-8 C38 0.020 -X1C plan-8 H17 0.020 -X1C plan-8 H18 0.020 -X1C plan-8 H19 0.020 -X1C plan-8 N34 0.020 -X1C plan-9 C50 0.020 -X1C plan-9 C51 0.020 -X1C plan-9 C53 0.020 -X1C plan-9 C54 0.020 -X1C plan-9 C56 0.020 -X1C plan-9 C57 0.020 -X1C plan-9 H34 0.020 -X1C plan-9 H35 0.020 -X1C plan-9 H36 0.020 -X1C plan-9 H37 0.020 -X1C plan-9 N55 0.020 -X1C plan-10 C48 0.020 -X1C plan-10 C49 0.020 -X1C plan-10 N47 0.020 -X1C plan-10 O52 0.020 -X1C plan-11 C38 0.020 -X1C plan-11 C48 0.020 -X1C plan-11 H38 0.020 -X1C plan-11 N47 0.020 +X1C plan-12 IR07 0.060 +X1C plan-12 N14 0.060 +X1C plan-12 C29 0.060 +X1C plan-12 C28 0.060 +X1C plan-13 IR07 0.060 +X1C plan-13 N34 0.060 +X1C plan-13 C32 0.060 +X1C plan-13 C37 0.060 +X1C plan-14 IR07 0.060 +X1C plan-14 N23 0.060 +X1C plan-14 C26 0.060 +X1C plan-14 C21 0.060 +X1C plan-15 IR07 0.060 +X1C plan-15 C03 0.060 +X1C plan-15 C01 0.060 +X1C plan-15 C06 0.060 +X1C plan-16 IR07 0.060 +X1C plan-16 N10 0.060 +X1C plan-16 C13 0.060 +X1C plan-16 C08 0.060 +X1C plan-17 IR07 0.060 +X1C plan-17 C15 0.060 +X1C plan-17 C18 0.060 +X1C plan-17 C17 0.060 +X1C plan-1 C01 0.020 +X1C plan-1 C02 0.020 +X1C plan-1 C03 0.020 +X1C plan-1 C04 0.020 +X1C plan-1 C05 0.020 +X1C plan-1 C06 0.020 +X1C plan-1 C08 0.020 +X1C plan-1 H1 0.020 +X1C plan-1 H2 0.020 +X1C plan-1 H3 0.020 +X1C plan-1 H4 0.020 +X1C plan-2 C09 0.020 +X1C plan-2 C12 0.020 +X1C plan-2 C13 0.020 +X1C plan-2 C39 0.020 +X1C plan-2 C40 0.020 +X1C plan-2 C41 0.020 +X1C plan-2 C42 0.020 +X1C plan-2 H22 0.020 +X1C plan-2 H23 0.020 +X1C plan-2 H24 0.020 +X1C plan-2 H25 0.020 +X1C plan-2 N10 0.020 +X1C plan-3 C06 0.020 +X1C plan-3 C08 0.020 +X1C plan-3 C09 0.020 +X1C plan-3 C11 0.020 +X1C plan-3 C12 0.020 +X1C plan-3 C13 0.020 +X1C plan-3 C39 0.020 +X1C plan-3 C42 0.020 +X1C plan-3 H5 0.020 +X1C plan-3 H6 0.020 +X1C plan-3 N10 0.020 +X1C plan-4 C15 0.020 +X1C plan-4 C16 0.020 +X1C plan-4 C17 0.020 +X1C plan-4 C18 0.020 +X1C plan-4 C19 0.020 +X1C plan-4 C20 0.020 +X1C plan-4 C21 0.020 +X1C plan-4 H10 0.020 +X1C plan-4 H7 0.020 +X1C plan-4 H8 0.020 +X1C plan-4 H9 0.020 +X1C plan-5 C18 0.020 +X1C plan-5 C21 0.020 +X1C plan-5 C22 0.020 +X1C plan-5 C24 0.020 +X1C plan-5 C25 0.020 +X1C plan-5 C26 0.020 +X1C plan-5 C43 0.020 +X1C plan-5 C46 0.020 +X1C plan-5 H11 0.020 +X1C plan-5 H12 0.020 +X1C plan-5 N23 0.020 +X1C plan-6 C22 0.020 +X1C plan-6 C25 0.020 +X1C plan-6 C26 0.020 +X1C plan-6 C43 0.020 +X1C plan-6 C44 0.020 +X1C plan-6 C45 0.020 +X1C plan-6 C46 0.020 +X1C plan-6 H26 0.020 +X1C plan-6 H27 0.020 +X1C plan-6 H28 0.020 +X1C plan-6 H29 0.020 +X1C plan-6 N23 0.020 +X1C plan-7 C27 0.020 +X1C plan-7 C28 0.020 +X1C plan-7 C29 0.020 +X1C plan-7 C30 0.020 +X1C plan-7 C31 0.020 +X1C plan-7 C32 0.020 +X1C plan-7 H13 0.020 +X1C plan-7 H14 0.020 +X1C plan-7 H15 0.020 +X1C plan-7 H16 0.020 +X1C plan-7 N14 0.020 +X1C plan-8 C29 0.020 +X1C plan-8 C32 0.020 +X1C plan-8 C33 0.020 +X1C plan-8 C35 0.020 +X1C plan-8 C36 0.020 +X1C plan-8 C37 0.020 +X1C plan-8 C38 0.020 +X1C plan-8 H17 0.020 +X1C plan-8 H18 0.020 +X1C plan-8 H19 0.020 +X1C plan-8 N34 0.020 +X1C plan-9 C50 0.020 +X1C plan-9 C51 0.020 +X1C plan-9 C53 0.020 +X1C plan-9 C54 0.020 +X1C plan-9 C56 0.020 +X1C plan-9 C57 0.020 +X1C plan-9 H34 0.020 +X1C plan-9 H35 0.020 +X1C plan-9 H36 0.020 +X1C plan-9 H37 0.020 +X1C plan-9 N55 0.020 +X1C plan-10 C48 0.020 +X1C plan-10 C49 0.020 +X1C plan-10 N47 0.020 +X1C plan-10 O52 0.020 +X1C plan-11 C38 0.020 +X1C plan-11 C48 0.020 +X1C plan-11 H38 0.020 +X1C plan-11 N47 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -810,14 +803,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X1C acedrg 290 "dictionary generator" -X1C acedrg_database 12 "data source" -X1C rdkit 2019.09.1 "Chemoinformatics tool" -X1C servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X1C servalcat 0.4.62 'optimization tool' +X1C acedrg 311 'dictionary generator' +X1C 'acedrg_database' 12 'data source' +X1C rdkit 2019.09.1 'Chemoinformatics tool' +X1C servalcat 0.4.93 'optimization tool' +X1C metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X1I.cif b/x/X1I.cif index 6039c14741..8bcd2162a5 100644 --- a/x/X1I.cif +++ b/x/X1I.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X1I X1I . NON-POLYMER 97 60 . data_comp_X1I - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,104 +20,104 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X1I IR07 IR07 IR IR 2.00 -26.661 -17.095 -8.265 -X1I C01 C01 C CR16 0 -24.087 -15.806 -9.551 -X1I C02 C02 C CR6 0 -25.707 -15.423 -11.726 -X1I C03 C03 C CR6 -1 -25.284 -16.504 -9.621 -X1I C04 C04 C CR6 0 -23.718 -14.928 -10.544 -X1I C05 C05 C CR16 0 -24.519 -14.728 -11.641 -X1I C06 C06 C CR6 0 -26.084 -16.322 -10.736 -X1I C09 C09 C CR6 0 -27.373 -17.063 -10.820 -X1I C11 C11 C CR16 0 -29.764 -18.391 -10.835 -X1I C13 C13 C CR16 0 -27.742 -17.811 -11.935 -X1I C14 C14 C CR16 0 -28.956 -18.469 -11.940 -X1I C15 C15 C CR16 0 -29.336 -17.642 -9.765 -X1I C17 C17 C CR6 -1 -26.955 -15.116 -7.951 -X1I C18 C18 C CR16 0 -27.914 -13.128 -6.233 -X1I C19 C19 C CR16 0 -27.989 -14.269 -8.332 -X1I C20 C20 C CR6 0 -26.387 -14.935 -6.702 -X1I C21 C21 C CR6 0 -26.879 -13.954 -5.848 -X1I C22 C22 C CR6 0 -28.462 -13.298 -7.480 -X1I C23 C23 C CR6 0 -25.268 -15.834 -6.297 -X1I C26 C26 C CR16 0 -23.261 -17.577 -5.650 -X1I C28 C28 C CR16 0 -24.092 -15.357 -5.724 -X1I C29 C29 C CR16 0 -23.092 -16.244 -5.384 -X1I C30 C30 C CR16 0 -24.434 -17.981 -6.241 -X1I C31 C31 C CR16 0 -29.366 -19.491 -4.995 -X1I C32 C32 C CR16 0 -28.840 -17.408 -5.970 -X1I C33 C33 C CR6 0 -28.068 -19.316 -6.995 -X1I C34 C34 C CR16 0 -28.653 -20.101 -6.005 -X1I C35 C35 C CR16 0 -29.461 -18.123 -4.973 -X1I C36 C36 C CR6 0 -27.266 -19.903 -8.105 -X1I C37 C37 C CR6 0 -25.662 -20.874 -10.125 -X1I C39 C39 C CR16 0 -27.634 -21.070 -8.768 -X1I C40 C40 C CR16 0 -26.828 -21.541 -9.788 -X1I C41 C41 C CR16 0 -25.378 -19.706 -9.429 -X1I C42 C42 C C1 0 -24.777 -21.346 -11.203 -X1I C44 C44 C C 0 -22.575 -21.638 -10.414 -X1I C45 C45 C CH1 0 -21.098 -21.541 -10.774 -X1I C46 C46 C CH2 0 -20.507 -22.941 -11.065 -X1I C47 C47 C CR6 0 -19.013 -23.024 -11.255 -X1I C49 C49 C CR16 0 -16.798 -23.420 -10.429 -X1I C50 C50 C CR16 0 -18.160 -23.345 -10.208 -X1I C51 C51 C CR16 0 -18.421 -22.805 -12.491 -X1I C52 C52 C CR16 0 -17.048 -22.901 -12.621 -X1I C55 C55 C C 0 -19.905 -19.610 -9.612 -X1I C57 C57 C CT 0 -18.263 -18.708 -11.278 -X1I C59 C59 C CH3 0 -18.100 -17.239 -10.901 -X1I C60 C60 C CH3 0 -17.144 -19.574 -10.702 -X1I C61 C61 C CH3 0 -18.387 -18.889 -12.786 -X1I F08 F08 F F 0 -22.544 -14.249 -10.444 -X1I F10 F10 F F 0 -26.486 -15.211 -12.816 -X1I F24 F24 F F 0 -26.356 -13.769 -4.610 -X1I F25 F25 F F 0 -29.485 -12.493 -7.873 -X1I N12 N12 N NRD6 0 -28.152 -17.008 -9.724 -X1I N16 N16 N NRD6 0 -28.138 -17.972 -6.964 -X1I N27 N27 N NRD6 0 -25.424 -17.140 -6.592 -X1I N38 N38 N NRD6 0 -26.158 -19.216 -8.457 -X1I N43 N43 N N 0 -23.516 -21.115 -11.262 -X1I N53 N53 N NRD6 0 -16.231 -23.202 -11.614 -X1I N54 N54 N NH1 0 -20.412 -20.864 -9.680 -X1I O48 O48 O O 0 -22.874 -22.166 -9.367 -X1I O56 O56 O O 0 -19.622 -19.113 -10.835 -X1I O58 O58 O O 0 -19.682 -19.036 -8.560 -X1I H1 H1 H H 0 -23.515 -15.919 -8.810 -X1I H2 H2 H H 0 -24.269 -14.137 -12.310 -X1I H3 H3 H H 0 -30.595 -18.835 -10.811 -X1I H4 H4 H H 0 -27.177 -17.848 -12.688 -X1I H5 H5 H H 0 -29.222 -18.970 -12.693 -X1I H6 H6 H H 0 -29.890 -17.594 -9.003 -X1I H7 H7 H H 0 -28.233 -12.474 -5.659 -X1I H8 H8 H H 0 -28.388 -14.358 -9.180 -X1I H9 H9 H H 0 -22.590 -18.203 -5.433 -X1I H10 H10 H H 0 -23.994 -14.438 -5.542 -X1I H11 H11 H H 0 -22.299 -15.934 -4.979 -X1I H12 H12 H H 0 -24.547 -18.899 -6.420 -X1I H13 H13 H H 0 -29.781 -20.010 -4.326 -X1I H14 H14 H H 0 -28.905 -16.466 -5.956 -X1I H15 H15 H H 0 -28.581 -21.041 -6.035 -X1I H16 H16 H H 0 -29.941 -17.682 -4.291 -X1I H17 H17 H H 0 -28.418 -21.535 -8.526 -X1I H18 H18 H H 0 -27.059 -22.340 -10.230 -X1I H19 H19 H H 0 -24.602 -19.234 -9.650 -X1I H20 H20 H H 0 -25.114 -21.968 -11.825 -X1I H21 H21 H H 0 -21.025 -21.004 -11.602 -X1I H22 H22 H H 0 -20.760 -23.537 -10.330 -X1I H23 H23 H H 0 -20.942 -23.292 -11.869 -X1I H24 H24 H H 0 -16.237 -23.634 -9.702 -X1I H25 H25 H H 0 -18.509 -23.507 -9.350 -X1I H26 H26 H H 0 -18.952 -22.588 -13.236 -X1I H27 H27 H H 0 -16.667 -22.743 -13.469 -X1I H28 H28 H H 0 -18.860 -16.728 -11.233 -X1I H29 H29 H H 0 -17.279 -16.885 -11.287 -X1I H30 H30 H H 0 -18.063 -17.152 -9.932 -X1I H31 H31 H H 0 -17.057 -19.413 -9.746 -X1I H32 H32 H H 0 -16.300 -19.361 -11.139 -X1I H33 H33 H H 0 -17.353 -20.512 -10.845 -X1I H34 H34 H H 0 -18.564 -19.824 -12.991 -X1I H35 H35 H H 0 -17.561 -18.614 -13.223 -X1I H36 H36 H H 0 -19.124 -18.349 -13.123 -X1I H37 H37 H H 0 -20.414 -21.300 -8.920 +X1I IR07 IR07 IR IR 2.00 -26.900 -16.936 -8.418 +X1I C01 C01 C CR16 0 -24.494 -15.543 -9.669 +X1I C02 C02 C CR6 0 -25.724 -15.303 -12.115 +X1I C03 C03 C CR6 -1 -25.806 -15.961 -9.808 +X1I C04 C04 C CR6 0 -23.811 -15.016 -10.740 +X1I C05 C05 C CR16 0 -24.415 -14.890 -11.966 +X1I C06 C06 C CR6 0 -26.433 -15.839 -11.039 +X1I C09 C09 C CR6 0 -27.850 -16.318 -11.092 +X1I C11 C11 C CR16 0 -30.418 -17.259 -10.908 +X1I C13 C13 C CR16 0 -28.671 -16.325 -12.220 +X1I C14 C14 C CR16 0 -29.963 -16.801 -12.117 +X1I C15 C15 C CR16 0 -29.563 -17.226 -9.836 +X1I C17 C17 C CR6 -1 -27.283 -15.116 -7.626 +X1I C18 C18 C CR16 0 -27.279 -12.496 -6.684 +X1I C19 C19 C CR16 0 -28.168 -14.177 -8.131 +X1I C20 C20 C CR6 0 -26.417 -14.749 -6.610 +X1I C21 C21 C CR6 0 -26.401 -13.427 -6.166 +X1I C22 C22 C CR6 0 -28.155 -12.883 -7.667 +X1I C23 C23 C CR6 0 -25.489 -15.818 -6.131 +X1I C26 C26 C CR16 0 -23.925 -17.955 -5.435 +X1I C28 C28 C CR16 0 -24.763 -15.789 -4.940 +X1I C29 C29 C CR16 0 -23.964 -16.863 -4.606 +X1I C30 C30 C CR16 0 -24.684 -17.934 -6.580 +X1I C31 C31 C CR16 0 -29.587 -19.895 -5.513 +X1I C32 C32 C CR16 0 -28.932 -17.726 -6.171 +X1I C33 C33 C CR6 0 -27.984 -19.524 -7.251 +X1I C34 C34 C CR16 0 -28.731 -20.405 -6.466 +X1I C35 C35 C CR16 0 -29.692 -18.536 -5.362 +X1I C36 C36 C CR6 0 -27.027 -19.957 -8.310 +X1I C37 C37 C CR6 0 -25.148 -20.506 -10.250 +X1I C39 C39 C CR16 0 -26.536 -21.258 -8.439 +X1I C40 C40 C CR16 0 -25.631 -21.529 -9.449 +X1I C41 C41 C CR16 0 -25.724 -19.257 -10.090 +X1I C42 C42 C C1 0 -24.208 -20.717 -11.360 +X1I C44 C44 C C 0 -22.308 -21.830 -10.301 +X1I C45 C45 C CH1 0 -20.819 -21.995 -10.566 +X1I C46 C46 C CH2 0 -20.412 -23.478 -10.705 +X1I C47 C47 C CR6 0 -18.927 -23.718 -10.813 +X1I C49 C49 C CR16 0 -16.792 -24.220 -9.846 +X1I C50 C50 C CR16 0 -18.150 -24.012 -9.700 +X1I C51 C51 C CR16 0 -18.265 -23.654 -12.031 +X1I C52 C52 C CR16 0 -16.902 -23.878 -12.084 +X1I C55 C55 C C 0 -19.401 -20.176 -9.441 +X1I C57 C57 C CT 0 -18.699 -18.295 -10.991 +X1I C59 C59 C CH3 0 -19.212 -17.116 -10.164 +X1I C60 C60 C CH3 0 -17.189 -18.472 -10.862 +X1I C61 C61 C CH3 0 -19.117 -18.156 -12.448 +X1I F08 F08 F F 0 -22.522 -14.611 -10.587 +X1I F10 F10 F F 0 -26.268 -15.153 -13.347 +X1I F24 F24 F F 0 -25.554 -12.994 -5.201 +X1I F25 F25 F F 0 -29.023 -11.972 -8.184 +X1I N12 N12 N NRD6 1 -28.301 -16.776 -9.907 +X1I N16 N16 N NRD6 1 -28.093 -18.190 -7.110 +X1I N27 N27 N NRD6 1 -25.477 -16.907 -6.925 +X1I N38 N38 N NRD6 1 -26.569 -18.959 -9.096 +X1I N43 N43 N N 0 -23.076 -21.322 -11.319 +X1I N53 N53 N NRD6 0 -16.159 -24.159 -11.016 +X1I N54 N54 N NH1 0 -20.107 -21.332 -9.477 +X1I O48 O48 O O 0 -22.720 -22.165 -9.218 +X1I O56 O56 O O 0 -19.423 -19.545 -10.641 +X1I O58 O58 O O 0 -18.837 -19.785 -8.433 +X1I H1 H1 H H 0 -24.053 -15.618 -8.840 +X1I H2 H2 H H 0 -23.952 -14.533 -12.686 +X1I H3 H3 H H 0 -31.297 -17.588 -10.815 +X1I H4 H4 H H 0 -28.357 -16.012 -13.044 +X1I H5 H5 H H 0 -30.527 -16.809 -12.873 +X1I H6 H6 H H 0 -29.876 -17.541 -9.006 +X1I H7 H7 H H 0 -27.274 -11.623 -6.373 +X1I H8 H8 H H 0 -28.781 -14.411 -8.805 +X1I H9 H9 H H 0 -23.388 -18.702 -5.226 +X1I H10 H10 H H 0 -24.795 -15.039 -4.378 +X1I H11 H11 H H 0 -23.453 -16.847 -3.813 +X1I H12 H12 H H 0 -24.658 -18.684 -7.149 +X1I H13 H13 H H 0 -30.096 -20.476 -4.973 +X1I H14 H14 H H 0 -29.007 -16.792 -6.066 +X1I H15 H15 H H 0 -28.651 -21.336 -6.577 +X1I H16 H16 H H 0 -30.273 -18.165 -4.718 +X1I H17 H17 H H 0 -26.832 -21.948 -7.873 +X1I H18 H18 H H 0 -25.299 -22.404 -9.549 +X1I H19 H19 H H 0 -25.411 -18.560 -10.627 +X1I H20 H20 H H 0 -24.442 -20.380 -12.209 +X1I H21 H21 H H 0 -20.612 -21.549 -11.425 +X1I H22 H22 H H 0 -20.757 -23.967 -9.930 +X1I H23 H23 H H 0 -20.850 -23.847 -11.498 +X1I H24 H24 H H 0 -16.284 -24.417 -9.077 +X1I H25 H25 H H 0 -18.547 -24.065 -8.849 +X1I H26 H26 H H 0 -18.742 -23.458 -12.817 +X1I H27 H27 H H 0 -16.473 -23.830 -12.922 +X1I H28 H28 H H 0 -20.184 -17.078 -10.215 +X1I H29 H29 H H 0 -18.839 -16.283 -10.504 +X1I H30 H30 H H 0 -18.951 -17.227 -9.234 +X1I H31 H31 H H 0 -16.948 -18.572 -9.924 +X1I H32 H32 H H 0 -16.730 -17.695 -11.229 +X1I H33 H33 H H 0 -16.910 -19.270 -11.345 +X1I H34 H34 H H 0 -18.835 -18.943 -12.947 +X1I H35 H35 H H 0 -18.707 -17.363 -12.839 +X1I H36 H36 H H 0 -20.086 -18.078 -12.507 +X1I H37 H37 H H 0 -20.159 -21.744 -8.704 loop_ _chem_comp_acedrg.comp_id @@ -232,12 +231,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X1I C03 IR07 SING n 2.01 0.02 2.01 0.02 -X1I N12 IR07 SING n 2.04 0.03 2.04 0.03 -X1I N38 IR07 SING n 2.15 0.03 2.15 0.03 -X1I IR07 C17 SING n 2.01 0.02 2.01 0.02 -X1I IR07 N16 SING n 2.15 0.03 2.15 0.03 -X1I IR07 N27 SING n 2.04 0.03 2.04 0.03 +X1I C03 IR07 SINGLE n 2.01 0.02 2.01 0.02 +X1I N12 IR07 SINGLE n 2.04 0.03 2.04 0.03 +X1I N38 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X1I IR07 C17 SINGLE n 2.01 0.02 2.01 0.02 +X1I IR07 N16 SINGLE n 2.15 0.03 2.15 0.03 +X1I IR07 N27 SINGLE n 2.04 0.03 2.04 0.03 X1I C02 F10 SINGLE n 1.356 0.0143 1.356 0.0143 X1I C02 C05 DOUBLE y 1.378 0.0100 1.378 0.0100 X1I C02 C06 SINGLE y 1.386 0.0104 1.386 0.0104 @@ -347,183 +346,195 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X1I C04 C01 C03 120.651 2.08 -X1I C04 C01 H1 118.985 1.50 -X1I C03 C01 H1 120.364 1.50 -X1I F10 C02 C05 118.608 1.50 -X1I F10 C02 C06 120.735 1.50 -X1I C05 C02 C06 120.656 1.61 -X1I C06 C03 C01 120.651 3.00 -X1I C05 C04 F08 119.583 1.50 -X1I C05 C04 C01 119.875 1.50 -X1I F08 C04 C01 120.542 2.71 -X1I C02 C05 C04 117.517 1.50 -X1I C02 C05 H2 121.154 1.50 -X1I C04 C05 H2 121.329 1.50 -X1I C02 C06 C09 119.775 1.50 -X1I C02 C06 C03 120.651 2.08 -X1I C09 C06 C03 119.575 1.87 -X1I C13 C09 C06 121.708 1.50 -X1I C13 C09 N12 121.448 1.50 -X1I C06 C09 N12 116.843 1.81 -X1I C14 C11 C15 118.490 1.50 -X1I C14 C11 H3 120.818 1.50 -X1I C15 C11 H3 120.683 1.50 -X1I C14 C13 C09 119.290 1.50 -X1I C14 C13 H4 120.508 1.50 -X1I C09 C13 H4 120.202 1.50 -X1I C13 C14 C11 119.268 1.50 -X1I C13 C14 H5 120.272 1.50 -X1I C11 C14 H5 120.459 1.50 -X1I C11 C15 N12 123.660 1.50 -X1I C11 C15 H6 118.470 1.50 -X1I N12 C15 H6 117.868 1.86 -X1I C19 C17 C20 120.651 3.00 -X1I C22 C18 C21 117.517 1.50 -X1I C22 C18 H7 121.329 1.50 -X1I C21 C18 H7 121.154 1.50 -X1I C22 C19 C17 120.651 2.08 -X1I C22 C19 H8 118.985 1.50 -X1I C17 C19 H8 120.364 1.50 -X1I C17 C20 C21 120.651 2.08 -X1I C17 C20 C23 119.575 1.87 -X1I C21 C20 C23 119.775 1.50 -X1I C18 C21 C20 120.656 1.61 -X1I C18 C21 F24 118.608 1.50 -X1I C20 C21 F24 120.735 1.50 -X1I F25 C22 C19 120.542 2.71 -X1I F25 C22 C18 119.583 1.50 -X1I C19 C22 C18 119.875 1.50 -X1I N27 C23 C20 116.843 1.81 -X1I N27 C23 C28 121.448 1.50 -X1I C20 C23 C28 121.708 1.50 -X1I C30 C26 C29 118.490 1.50 -X1I C30 C26 H9 120.683 1.50 -X1I C29 C26 H9 120.818 1.50 -X1I C23 C28 C29 119.290 1.50 -X1I C23 C28 H10 120.202 1.50 -X1I C29 C28 H10 120.508 1.50 -X1I C26 C29 C28 119.268 1.50 -X1I C26 C29 H11 120.459 1.50 -X1I C28 C29 H11 120.272 1.50 -X1I N27 C30 C26 123.660 1.50 -X1I N27 C30 H12 117.868 1.86 -X1I C26 C30 H12 118.470 1.50 -X1I C34 C31 C35 119.277 1.50 -X1I C34 C31 H13 120.268 1.50 -X1I C35 C31 H13 120.455 1.50 -X1I N16 C32 C35 123.665 1.50 -X1I N16 C32 H14 117.868 1.86 -X1I C35 C32 H14 118.470 1.50 -X1I C36 C33 N16 116.581 1.50 -X1I C36 C33 C34 121.334 1.50 -X1I N16 C33 C34 122.085 1.50 -X1I C33 C34 C31 119.060 1.50 -X1I C33 C34 H15 120.367 1.50 -X1I C31 C34 H15 120.573 1.50 -X1I C32 C35 C31 118.494 1.50 -X1I C32 C35 H16 120.683 1.50 -X1I C31 C35 H16 120.818 1.50 -X1I N38 C36 C39 121.986 1.50 -X1I N38 C36 C33 116.631 1.50 -X1I C39 C36 C33 121.384 1.50 -X1I C42 C37 C41 120.148 1.50 -X1I C42 C37 C40 122.473 1.50 -X1I C41 C37 C40 117.388 1.50 -X1I C40 C39 C36 119.233 1.50 -X1I C40 C39 H17 120.396 1.50 -X1I C36 C39 H17 120.371 1.50 -X1I C37 C40 C39 120.612 1.50 -X1I C37 C40 H18 119.963 1.50 -X1I C39 C40 H18 119.424 1.50 -X1I C37 C41 N38 122.793 1.50 -X1I C37 C41 H19 118.733 1.50 -X1I N38 C41 H19 118.475 1.50 -X1I N43 C42 C37 122.610 3.00 -X1I N43 C42 H20 118.386 3.00 -X1I C37 C42 H20 119.004 1.50 -X1I N43 C44 C45 119.423 3.00 -X1I N43 C44 O48 121.829 3.00 -X1I C45 C44 O48 118.748 1.60 -X1I C44 C45 C46 110.408 3.00 -X1I C44 C45 N54 110.674 3.00 -X1I C44 C45 H21 107.830 1.50 -X1I C46 C45 N54 110.577 2.04 -X1I C46 C45 H21 108.342 2.27 -X1I N54 C45 H21 108.667 2.08 -X1I C47 C46 C45 113.470 3.00 -X1I C47 C46 H22 108.859 1.50 -X1I C47 C46 H23 108.859 1.50 -X1I C45 C46 H22 108.697 1.50 -X1I C45 C46 H23 108.697 1.50 -X1I H22 C46 H23 107.843 2.16 -X1I C51 C47 C46 121.652 1.50 -X1I C51 C47 C50 116.697 1.50 -X1I C46 C47 C50 121.652 1.50 -X1I N53 C49 C50 123.609 1.50 -X1I N53 C49 H24 118.027 1.50 -X1I C50 C49 H24 118.365 1.50 -X1I C47 C50 C49 119.668 1.50 -X1I C47 C50 H25 120.118 1.50 -X1I C49 C50 H25 120.215 1.50 -X1I C52 C51 C47 119.668 1.50 -X1I C52 C51 H26 120.215 1.50 -X1I C47 C51 H26 120.118 1.50 -X1I C51 C52 N53 123.609 1.50 -X1I C51 C52 H27 118.365 1.50 -X1I N53 C52 H27 118.027 1.50 -X1I O56 C55 N54 109.945 1.50 -X1I O56 C55 O58 125.546 1.50 -X1I N54 C55 O58 124.509 1.50 -X1I C61 C57 C60 111.556 1.74 -X1I C61 C57 O56 107.310 3.00 -X1I C61 C57 C59 111.556 1.74 -X1I C60 C57 O56 107.310 3.00 -X1I C60 C57 C59 111.556 1.74 -X1I O56 C57 C59 107.310 3.00 -X1I C57 C59 H28 109.498 1.50 -X1I C57 C59 H29 109.498 1.50 -X1I C57 C59 H30 109.498 1.50 -X1I H28 C59 H29 109.423 1.92 -X1I H28 C59 H30 109.423 1.92 -X1I H29 C59 H30 109.423 1.92 -X1I C57 C60 H31 109.498 1.50 -X1I C57 C60 H32 109.498 1.50 -X1I C57 C60 H33 109.498 1.50 -X1I H31 C60 H32 109.423 1.92 -X1I H31 C60 H33 109.423 1.92 -X1I H32 C60 H33 109.423 1.92 -X1I C57 C61 H34 109.498 1.50 -X1I C57 C61 H35 109.498 1.50 -X1I C57 C61 H36 109.498 1.50 -X1I H34 C61 H35 109.423 1.92 -X1I H34 C61 H36 109.423 1.92 -X1I H35 C61 H36 109.423 1.92 -X1I C09 N12 C15 117.855 1.50 -X1I C33 N16 C32 117.421 1.50 -X1I C30 N27 C23 117.855 1.50 -X1I C41 N38 C36 117.988 1.50 -X1I C42 N43 C44 123.374 3.00 -X1I C52 N53 C49 116.751 2.24 -X1I C45 N54 C55 121.290 2.87 -X1I C45 N54 H37 119.229 3.00 -X1I C55 N54 H37 119.481 3.00 -X1I C57 O56 C55 120.869 1.50 -X1I C03 IR07 N12 87.516 7.246 -X1I C03 IR07 N16 172.9 3.317 -X1I C03 IR07 N27 87.516 7.246 -X1I C03 IR07 N38 97.339 4.177 -X1I C03 IR07 C17 88.152 2.823 -X1I N12 IR07 N16 92.707 4.984 -X1I N12 IR07 N27 172.638 2.235 -X1I N12 IR07 N38 92.707 4.984 -X1I N12 IR07 C17 87.516 7.246 -X1I N16 IR07 N27 92.707 4.984 -X1I N16 IR07 N38 77.379 5.808 -X1I N16 IR07 C17 97.339 4.177 -X1I N27 IR07 N38 92.707 4.984 -X1I N27 IR07 C17 87.516 7.246 -X1I N38 IR07 C17 172.9 3.317 +X1I IR07 C03 C06 119.6745 5.0 +X1I IR07 C03 C01 119.6745 5.0 +X1I IR07 N12 C09 121.0725 5.0 +X1I IR07 N12 C15 121.0725 5.0 +X1I IR07 N38 C41 121.0060 5.0 +X1I IR07 N38 C36 121.0060 5.0 +X1I IR07 C17 C19 119.6745 5.0 +X1I IR07 C17 C20 119.6745 5.0 +X1I IR07 N16 C33 121.2895 5.0 +X1I IR07 N16 C32 121.2895 5.0 +X1I IR07 N27 C30 121.0725 5.0 +X1I IR07 N27 C23 121.0725 5.0 +X1I C04 C01 C03 120.651 2.08 +X1I C04 C01 H1 118.985 1.50 +X1I C03 C01 H1 120.364 1.50 +X1I F10 C02 C05 118.608 1.50 +X1I F10 C02 C06 120.735 1.50 +X1I C05 C02 C06 120.656 1.61 +X1I C06 C03 C01 120.651 3.00 +X1I C05 C04 F08 119.583 1.50 +X1I C05 C04 C01 119.875 1.50 +X1I F08 C04 C01 120.542 2.71 +X1I C02 C05 C04 117.517 1.50 +X1I C02 C05 H2 121.154 1.50 +X1I C04 C05 H2 121.329 1.50 +X1I C02 C06 C09 119.775 1.50 +X1I C02 C06 C03 120.651 2.08 +X1I C09 C06 C03 119.575 1.87 +X1I C13 C09 C06 121.708 1.50 +X1I C13 C09 N12 121.448 1.50 +X1I C06 C09 N12 116.843 1.81 +X1I C14 C11 C15 118.490 1.50 +X1I C14 C11 H3 120.818 1.50 +X1I C15 C11 H3 120.683 1.50 +X1I C14 C13 C09 119.290 1.50 +X1I C14 C13 H4 120.508 1.50 +X1I C09 C13 H4 120.202 1.50 +X1I C13 C14 C11 119.268 1.50 +X1I C13 C14 H5 120.272 1.50 +X1I C11 C14 H5 120.459 1.50 +X1I C11 C15 N12 123.660 1.50 +X1I C11 C15 H6 118.470 1.50 +X1I N12 C15 H6 117.868 1.86 +X1I C19 C17 C20 120.651 3.00 +X1I C22 C18 C21 117.517 1.50 +X1I C22 C18 H7 121.329 1.50 +X1I C21 C18 H7 121.154 1.50 +X1I C22 C19 C17 120.651 2.08 +X1I C22 C19 H8 118.985 1.50 +X1I C17 C19 H8 120.364 1.50 +X1I C17 C20 C21 120.651 2.08 +X1I C17 C20 C23 119.575 1.87 +X1I C21 C20 C23 119.775 1.50 +X1I C18 C21 C20 120.656 1.61 +X1I C18 C21 F24 118.608 1.50 +X1I C20 C21 F24 120.735 1.50 +X1I F25 C22 C19 120.542 2.71 +X1I F25 C22 C18 119.583 1.50 +X1I C19 C22 C18 119.875 1.50 +X1I N27 C23 C20 116.843 1.81 +X1I N27 C23 C28 121.448 1.50 +X1I C20 C23 C28 121.708 1.50 +X1I C30 C26 C29 118.490 1.50 +X1I C30 C26 H9 120.683 1.50 +X1I C29 C26 H9 120.818 1.50 +X1I C23 C28 C29 119.290 1.50 +X1I C23 C28 H10 120.202 1.50 +X1I C29 C28 H10 120.508 1.50 +X1I C26 C29 C28 119.268 1.50 +X1I C26 C29 H11 120.459 1.50 +X1I C28 C29 H11 120.272 1.50 +X1I N27 C30 C26 123.660 1.50 +X1I N27 C30 H12 117.868 1.86 +X1I C26 C30 H12 118.470 1.50 +X1I C34 C31 C35 119.277 1.50 +X1I C34 C31 H13 120.268 1.50 +X1I C35 C31 H13 120.455 1.50 +X1I N16 C32 C35 123.665 1.50 +X1I N16 C32 H14 117.868 1.86 +X1I C35 C32 H14 118.470 1.50 +X1I C36 C33 N16 116.581 1.50 +X1I C36 C33 C34 121.334 1.50 +X1I N16 C33 C34 122.085 1.50 +X1I C33 C34 C31 119.060 1.50 +X1I C33 C34 H15 120.367 1.50 +X1I C31 C34 H15 120.573 1.50 +X1I C32 C35 C31 118.494 1.50 +X1I C32 C35 H16 120.683 1.50 +X1I C31 C35 H16 120.818 1.50 +X1I N38 C36 C39 121.986 1.50 +X1I N38 C36 C33 116.631 1.50 +X1I C39 C36 C33 121.384 1.50 +X1I C42 C37 C41 120.148 1.50 +X1I C42 C37 C40 122.473 1.50 +X1I C41 C37 C40 117.388 1.50 +X1I C40 C39 C36 119.233 1.50 +X1I C40 C39 H17 120.396 1.50 +X1I C36 C39 H17 120.371 1.50 +X1I C37 C40 C39 120.612 1.50 +X1I C37 C40 H18 119.963 1.50 +X1I C39 C40 H18 119.424 1.50 +X1I C37 C41 N38 122.793 1.50 +X1I C37 C41 H19 118.733 1.50 +X1I N38 C41 H19 118.475 1.50 +X1I N43 C42 C37 122.610 3.00 +X1I N43 C42 H20 118.386 3.00 +X1I C37 C42 H20 119.004 1.50 +X1I N43 C44 C45 119.423 3.00 +X1I N43 C44 O48 121.829 3.00 +X1I C45 C44 O48 118.748 1.60 +X1I C44 C45 C46 110.408 3.00 +X1I C44 C45 N54 110.674 3.00 +X1I C44 C45 H21 107.830 1.50 +X1I C46 C45 N54 110.577 2.04 +X1I C46 C45 H21 108.342 2.27 +X1I N54 C45 H21 108.667 2.08 +X1I C47 C46 C45 113.470 3.00 +X1I C47 C46 H22 108.859 1.50 +X1I C47 C46 H23 108.859 1.50 +X1I C45 C46 H22 108.697 1.50 +X1I C45 C46 H23 108.697 1.50 +X1I H22 C46 H23 107.843 2.16 +X1I C51 C47 C46 121.652 1.50 +X1I C51 C47 C50 116.697 1.50 +X1I C46 C47 C50 121.652 1.50 +X1I N53 C49 C50 123.609 1.50 +X1I N53 C49 H24 118.027 1.50 +X1I C50 C49 H24 118.365 1.50 +X1I C47 C50 C49 119.668 1.50 +X1I C47 C50 H25 120.118 1.50 +X1I C49 C50 H25 120.215 1.50 +X1I C52 C51 C47 119.668 1.50 +X1I C52 C51 H26 120.215 1.50 +X1I C47 C51 H26 120.118 1.50 +X1I C51 C52 N53 123.609 1.50 +X1I C51 C52 H27 118.365 1.50 +X1I N53 C52 H27 118.027 1.50 +X1I O56 C55 N54 109.945 1.50 +X1I O56 C55 O58 125.546 1.50 +X1I N54 C55 O58 124.509 1.50 +X1I C61 C57 C60 111.556 1.74 +X1I C61 C57 O56 107.310 3.00 +X1I C61 C57 C59 111.556 1.74 +X1I C60 C57 O56 107.310 3.00 +X1I C60 C57 C59 111.556 1.74 +X1I O56 C57 C59 107.310 3.00 +X1I C57 C59 H28 109.498 1.50 +X1I C57 C59 H29 109.498 1.50 +X1I C57 C59 H30 109.498 1.50 +X1I H28 C59 H29 109.423 1.92 +X1I H28 C59 H30 109.423 1.92 +X1I H29 C59 H30 109.423 1.92 +X1I C57 C60 H31 109.498 1.50 +X1I C57 C60 H32 109.498 1.50 +X1I C57 C60 H33 109.498 1.50 +X1I H31 C60 H32 109.423 1.92 +X1I H31 C60 H33 109.423 1.92 +X1I H32 C60 H33 109.423 1.92 +X1I C57 C61 H34 109.498 1.50 +X1I C57 C61 H35 109.498 1.50 +X1I C57 C61 H36 109.498 1.50 +X1I H34 C61 H35 109.423 1.92 +X1I H34 C61 H36 109.423 1.92 +X1I H35 C61 H36 109.423 1.92 +X1I C09 N12 C15 117.855 1.50 +X1I C33 N16 C32 117.421 1.50 +X1I C30 N27 C23 117.855 1.50 +X1I C41 N38 C36 117.988 1.50 +X1I C42 N43 C44 123.374 3.00 +X1I C52 N53 C49 116.751 2.24 +X1I C45 N54 C55 121.290 2.87 +X1I C45 N54 H37 119.229 3.00 +X1I C55 N54 H37 119.481 3.00 +X1I C57 O56 C55 120.869 1.50 +X1I C03 IR07 N12 87.52 7.25 +X1I C03 IR07 N16 172.9 3.32 +X1I C03 IR07 N27 87.52 7.25 +X1I C03 IR07 N38 97.34 4.18 +X1I C03 IR07 C17 88.15 2.82 +X1I N12 IR07 N16 92.71 4.98 +X1I N12 IR07 N27 172.64 2.23 +X1I N12 IR07 N38 92.71 4.98 +X1I N12 IR07 C17 87.52 7.25 +X1I N16 IR07 N27 92.71 4.98 +X1I N16 IR07 N38 77.38 5.81 +X1I N16 IR07 C17 97.34 4.18 +X1I N27 IR07 N38 92.71 4.98 +X1I N27 IR07 C17 87.52 7.25 +X1I N38 IR07 C17 172.9 3.32 loop_ _chem_comp_tor.comp_id @@ -535,97 +546,64 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X1I const_139 C04 C01 C03 C06 0.000 0.0 1 -X1I const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 -X1I const_sp2_sp2_4 H1 C01 C04 F08 0.000 0.0 1 -X1I const_35 C11 C15 N12 C09 0.000 0.0 1 -X1I const_37 C20 C17 C19 C22 0.000 0.0 1 -X1I const_153 C19 C17 C20 C21 0.000 0.0 1 -X1I const_47 C22 C18 C21 C20 0.000 0.0 1 -X1I const_50 H7 C18 C21 F24 0.000 0.0 1 -X1I const_43 C21 C18 C22 C19 0.000 0.0 1 -X1I const_46 H7 C18 C22 F25 0.000 0.0 1 -X1I const_39 C17 C19 C22 C18 0.000 0.0 1 -X1I const_42 H8 C19 C22 F25 0.000 0.0 1 -X1I const_51 C17 C20 C21 C18 0.000 0.0 1 -X1I const_54 C23 C20 C21 F24 0.000 0.0 1 -X1I sp2_sp2_155 C21 C20 C23 C28 180.000 5.0 2 -X1I sp2_sp2_158 C17 C20 C23 N27 180.000 5.0 2 -X1I const_159 N27 C23 C28 C29 0.000 0.0 1 -X1I const_162 C20 C23 C28 H10 0.000 0.0 1 -X1I const_55 C28 C23 N27 C30 0.000 0.0 1 -X1I const_63 C30 C26 C29 C28 0.000 0.0 1 -X1I const_66 H9 C26 C29 H11 0.000 0.0 1 -X1I const_59 C29 C26 C30 N27 0.000 0.0 1 -X1I const_62 H9 C26 C30 H12 0.000 0.0 1 -X1I const_67 C23 C28 C29 C26 0.000 0.0 1 -X1I const_70 H10 C28 C29 H11 0.000 0.0 1 -X1I const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 -X1I const_12 F10 C02 C05 H2 0.000 0.0 1 -X1I const_13 C05 C02 C06 C03 0.000 0.0 1 -X1I const_16 F10 C02 C06 C09 0.000 0.0 1 -X1I const_57 C26 C30 N27 C23 0.000 0.0 1 -X1I const_71 C35 C31 C34 C33 0.000 0.0 1 -X1I const_74 H13 C31 C34 H15 0.000 0.0 1 -X1I const_163 C34 C31 C35 C32 0.000 0.0 1 -X1I const_166 H13 C31 C35 H16 0.000 0.0 1 -X1I const_83 N16 C32 C35 C31 0.000 0.0 1 -X1I const_86 H14 C32 C35 H16 0.000 0.0 1 -X1I const_81 C35 C32 N16 C33 0.000 0.0 1 -X1I const_75 N16 C33 C34 C31 0.000 0.0 1 -X1I const_78 C36 C33 C34 H15 0.000 0.0 1 -X1I sp2_sp2_149 C34 C33 C36 C39 180.000 5.0 2 -X1I sp2_sp2_152 N16 C33 C36 N38 180.000 5.0 2 -X1I const_79 C34 C33 N16 C32 0.000 0.0 1 -X1I const_145 N38 C36 C39 C40 0.000 0.0 1 -X1I const_148 C33 C36 C39 H17 0.000 0.0 1 -X1I const_87 C39 C36 N38 C41 0.000 0.0 1 -X1I const_95 C41 C37 C40 C39 0.000 0.0 1 -X1I const_98 C42 C37 C40 H18 0.000 0.0 1 -X1I const_91 C40 C37 C41 N38 0.000 0.0 1 -X1I const_94 C42 C37 C41 H19 0.000 0.0 1 -X1I sp2_sp2_121 C41 C37 C42 N43 180.000 5.0 2 -X1I sp2_sp2_124 C40 C37 C42 H20 180.000 5.0 2 -X1I const_99 C36 C39 C40 C37 0.000 0.0 1 -X1I const_102 H17 C39 C40 H18 0.000 0.0 1 -X1I const_17 C01 C03 C06 C02 0.000 0.0 1 -X1I const_89 C37 C41 N38 C36 0.000 0.0 1 -X1I sp2_sp2_119 C37 C42 N43 C44 180.000 5.0 2 -X1I sp2_sp3_1 N43 C44 C45 C46 0.000 20.0 6 -X1I sp2_sp2_125 C45 C44 N43 C42 180.000 5.0 2 -X1I sp3_sp3_31 C44 C45 C46 C47 180.000 10.0 3 -X1I sp2_sp3_13 C55 N54 C45 C44 0.000 20.0 6 -X1I sp2_sp3_8 C51 C47 C46 C45 -90.000 20.0 6 -X1I const_133 C51 C47 C50 C49 0.000 0.0 1 -X1I const_136 C46 C47 C50 H25 0.000 0.0 1 -X1I const_103 C50 C47 C51 C52 0.000 0.0 1 -X1I const_106 C46 C47 C51 H26 0.000 0.0 1 -X1I const_115 N53 C49 C50 C47 0.000 0.0 1 -X1I const_118 H24 C49 C50 H25 0.000 0.0 1 -X1I const_113 C50 C49 N53 C52 0.000 0.0 1 -X1I const_107 C47 C51 C52 N53 0.000 0.0 1 -X1I const_110 H26 C51 C52 H27 0.000 0.0 1 -X1I const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 -X1I const_sp2_sp2_8 F08 C04 C05 H2 0.000 0.0 1 -X1I const_111 C51 C52 N53 C49 0.000 0.0 1 -X1I sp2_sp2_141 O56 C55 N54 C45 180.000 5.0 2 -X1I sp2_sp2_144 O58 C55 N54 H37 180.000 5.0 2 -X1I sp2_sp2_137 N54 C55 O56 C57 180.000 5.0 2 -X1I sp3_sp3_25 C61 C57 C59 H28 60.000 10.0 3 -X1I sp3_sp3_10 C61 C57 C60 H31 180.000 10.0 3 -X1I sp3_sp3_4 C60 C57 C61 H34 60.000 10.0 3 -X1I sp3_sp3_19 C61 C57 O56 C55 180.000 20.0 3 -X1I sp2_sp2_127 C02 C06 C09 C13 180.000 5.0 2 -X1I sp2_sp2_130 C03 C06 C09 N12 180.000 5.0 2 -X1I const_131 C13 C09 N12 C15 0.000 0.0 1 -X1I const_19 N12 C09 C13 C14 0.000 0.0 1 -X1I const_22 C06 C09 C13 H4 0.000 0.0 1 -X1I const_31 C14 C11 C15 N12 0.000 0.0 1 -X1I const_34 H3 C11 C15 H6 0.000 0.0 1 -X1I const_27 C15 C11 C14 C13 0.000 0.0 1 -X1I const_30 H3 C11 C14 H5 0.000 0.0 1 -X1I const_23 C09 C13 C14 C11 0.000 0.0 1 -X1I const_26 H4 C13 C14 H5 0.000 0.0 1 +X1I const_0 C04 C01 C03 C06 0.000 0.0 1 +X1I const_1 C03 C01 C04 F08 180.000 0.0 1 +X1I const_2 C11 C15 N12 C09 0.000 0.0 1 +X1I const_3 C20 C17 C19 C22 0.000 0.0 1 +X1I const_4 C19 C17 C20 C21 0.000 0.0 1 +X1I const_5 C22 C18 C21 F24 180.000 0.0 1 +X1I const_6 C21 C18 C22 F25 180.000 0.0 1 +X1I const_7 C17 C19 C22 F25 180.000 0.0 1 +X1I const_8 C17 C20 C21 F24 180.000 0.0 1 +X1I sp2_sp2_1 C17 C20 C23 N27 180.000 5.0 2 +X1I const_9 N27 C23 C28 C29 0.000 0.0 1 +X1I const_10 C20 C23 N27 C30 180.000 0.0 1 +X1I const_11 C30 C26 C29 C28 0.000 0.0 1 +X1I const_12 C29 C26 C30 N27 0.000 0.0 1 +X1I const_13 C23 C28 C29 C26 0.000 0.0 1 +X1I const_14 F10 C02 C05 C04 180.000 0.0 1 +X1I const_15 F10 C02 C06 C09 0.000 0.0 1 +X1I const_16 C26 C30 N27 C23 0.000 0.0 1 +X1I const_17 C35 C31 C34 C33 0.000 0.0 1 +X1I const_18 C34 C31 C35 C32 0.000 0.0 1 +X1I const_19 N16 C32 C35 C31 0.000 0.0 1 +X1I const_20 C35 C32 N16 C33 0.000 0.0 1 +X1I const_21 C36 C33 C34 C31 180.000 0.0 1 +X1I sp2_sp2_2 N16 C33 C36 N38 180.000 5.0 2 +X1I const_22 C36 C33 N16 C32 180.000 0.0 1 +X1I const_23 N38 C36 C39 C40 0.000 0.0 1 +X1I const_24 C39 C36 N38 C41 0.000 0.0 1 +X1I const_25 C42 C37 C40 C39 180.000 0.0 1 +X1I const_26 C42 C37 C41 N38 180.000 0.0 1 +X1I sp2_sp2_3 C41 C37 C42 N43 180.000 5.0 2 +X1I const_27 C36 C39 C40 C37 0.000 0.0 1 +X1I const_28 C01 C03 C06 C02 0.000 0.0 1 +X1I const_29 C37 C41 N38 C36 0.000 0.0 1 +X1I sp2_sp2_4 C37 C42 N43 C44 180.000 5.0 2 +X1I sp2_sp3_1 N43 C44 C45 C46 0.000 20.0 6 +X1I sp2_sp2_5 C45 C44 N43 C42 180.000 5.0 2 +X1I sp3_sp3_1 C44 C45 C46 C47 180.000 10.0 3 +X1I sp2_sp3_2 C55 N54 C45 C44 0.000 20.0 6 +X1I sp2_sp3_3 C51 C47 C46 C45 -90.000 20.0 6 +X1I const_30 C46 C47 C50 C49 180.000 0.0 1 +X1I const_31 C46 C47 C51 C52 180.000 0.0 1 +X1I const_32 N53 C49 C50 C47 0.000 0.0 1 +X1I const_33 C50 C49 N53 C52 0.000 0.0 1 +X1I const_34 C47 C51 C52 N53 0.000 0.0 1 +X1I const_35 F08 C04 C05 C02 180.000 0.0 1 +X1I const_36 C51 C52 N53 C49 0.000 0.0 1 +X1I sp2_sp2_6 O56 C55 N54 C45 180.000 5.0 2 +X1I sp2_sp2_7 N54 C55 O56 C57 180.000 5.0 2 +X1I sp3_sp3_2 C61 C57 C59 H28 60.000 10.0 3 +X1I sp3_sp3_3 C61 C57 C60 H31 180.000 10.0 3 +X1I sp3_sp3_4 C60 C57 C61 H34 60.000 10.0 3 +X1I sp2_sp3_4 C61 C57 O56 C55 180.000 20.0 3 +X1I sp2_sp2_8 C02 C06 C09 C13 180.000 5.0 2 +X1I const_37 C13 C09 N12 C15 0.000 0.0 1 +X1I const_38 C06 C09 C13 C14 180.000 0.0 1 +X1I const_39 C14 C11 C15 N12 0.000 0.0 1 +X1I const_40 C15 C11 C14 C13 0.000 0.0 1 +X1I const_41 C09 C13 C14 C11 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -643,99 +621,123 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X1I plan-1 C01 0.020 -X1I plan-1 C02 0.020 -X1I plan-1 C03 0.020 -X1I plan-1 C04 0.020 -X1I plan-1 C05 0.020 -X1I plan-1 C06 0.020 -X1I plan-1 C09 0.020 -X1I plan-1 F08 0.020 -X1I plan-1 F10 0.020 -X1I plan-1 H1 0.020 -X1I plan-1 H2 0.020 -X1I plan-2 C06 0.020 -X1I plan-2 C09 0.020 -X1I plan-2 C11 0.020 -X1I plan-2 C13 0.020 -X1I plan-2 C14 0.020 -X1I plan-2 C15 0.020 -X1I plan-2 H3 0.020 -X1I plan-2 H4 0.020 -X1I plan-2 H5 0.020 -X1I plan-2 H6 0.020 -X1I plan-2 N12 0.020 -X1I plan-3 C17 0.020 -X1I plan-3 C18 0.020 -X1I plan-3 C19 0.020 -X1I plan-3 C20 0.020 -X1I plan-3 C21 0.020 -X1I plan-3 C22 0.020 -X1I plan-3 C23 0.020 -X1I plan-3 F24 0.020 -X1I plan-3 F25 0.020 -X1I plan-3 H7 0.020 -X1I plan-3 H8 0.020 -X1I plan-4 C20 0.020 -X1I plan-4 C23 0.020 -X1I plan-4 C26 0.020 -X1I plan-4 C28 0.020 -X1I plan-4 C29 0.020 -X1I plan-4 C30 0.020 -X1I plan-4 H10 0.020 -X1I plan-4 H11 0.020 -X1I plan-4 H12 0.020 -X1I plan-4 H9 0.020 -X1I plan-4 N27 0.020 -X1I plan-5 C31 0.020 -X1I plan-5 C32 0.020 -X1I plan-5 C33 0.020 -X1I plan-5 C34 0.020 -X1I plan-5 C35 0.020 -X1I plan-5 C36 0.020 -X1I plan-5 H13 0.020 -X1I plan-5 H14 0.020 -X1I plan-5 H15 0.020 -X1I plan-5 H16 0.020 -X1I plan-5 N16 0.020 -X1I plan-6 C33 0.020 -X1I plan-6 C36 0.020 -X1I plan-6 C37 0.020 -X1I plan-6 C39 0.020 -X1I plan-6 C40 0.020 -X1I plan-6 C41 0.020 -X1I plan-6 C42 0.020 -X1I plan-6 H17 0.020 -X1I plan-6 H18 0.020 -X1I plan-6 H19 0.020 -X1I plan-6 N38 0.020 -X1I plan-7 C46 0.020 -X1I plan-7 C47 0.020 -X1I plan-7 C49 0.020 -X1I plan-7 C50 0.020 -X1I plan-7 C51 0.020 -X1I plan-7 C52 0.020 -X1I plan-7 H24 0.020 -X1I plan-7 H25 0.020 -X1I plan-7 H26 0.020 -X1I plan-7 H27 0.020 -X1I plan-7 N53 0.020 -X1I plan-8 C37 0.020 -X1I plan-8 C42 0.020 -X1I plan-8 H20 0.020 -X1I plan-8 N43 0.020 -X1I plan-9 C44 0.020 -X1I plan-9 C45 0.020 -X1I plan-9 N43 0.020 -X1I plan-9 O48 0.020 -X1I plan-10 C55 0.020 -X1I plan-10 N54 0.020 -X1I plan-10 O56 0.020 -X1I plan-10 O58 0.020 -X1I plan-11 C45 0.020 -X1I plan-11 C55 0.020 -X1I plan-11 H37 0.020 -X1I plan-11 N54 0.020 +X1I plan-12 IR07 0.060 +X1I plan-12 C03 0.060 +X1I plan-12 C06 0.060 +X1I plan-12 C01 0.060 +X1I plan-13 IR07 0.060 +X1I plan-13 N12 0.060 +X1I plan-13 C09 0.060 +X1I plan-13 C15 0.060 +X1I plan-14 IR07 0.060 +X1I plan-14 N38 0.060 +X1I plan-14 C41 0.060 +X1I plan-14 C36 0.060 +X1I plan-15 IR07 0.060 +X1I plan-15 C17 0.060 +X1I plan-15 C19 0.060 +X1I plan-15 C20 0.060 +X1I plan-16 IR07 0.060 +X1I plan-16 N16 0.060 +X1I plan-16 C33 0.060 +X1I plan-16 C32 0.060 +X1I plan-17 IR07 0.060 +X1I plan-17 N27 0.060 +X1I plan-17 C30 0.060 +X1I plan-17 C23 0.060 +X1I plan-1 C01 0.020 +X1I plan-1 C02 0.020 +X1I plan-1 C03 0.020 +X1I plan-1 C04 0.020 +X1I plan-1 C05 0.020 +X1I plan-1 C06 0.020 +X1I plan-1 C09 0.020 +X1I plan-1 F08 0.020 +X1I plan-1 F10 0.020 +X1I plan-1 H1 0.020 +X1I plan-1 H2 0.020 +X1I plan-2 C06 0.020 +X1I plan-2 C09 0.020 +X1I plan-2 C11 0.020 +X1I plan-2 C13 0.020 +X1I plan-2 C14 0.020 +X1I plan-2 C15 0.020 +X1I plan-2 H3 0.020 +X1I plan-2 H4 0.020 +X1I plan-2 H5 0.020 +X1I plan-2 H6 0.020 +X1I plan-2 N12 0.020 +X1I plan-3 C17 0.020 +X1I plan-3 C18 0.020 +X1I plan-3 C19 0.020 +X1I plan-3 C20 0.020 +X1I plan-3 C21 0.020 +X1I plan-3 C22 0.020 +X1I plan-3 C23 0.020 +X1I plan-3 F24 0.020 +X1I plan-3 F25 0.020 +X1I plan-3 H7 0.020 +X1I plan-3 H8 0.020 +X1I plan-4 C20 0.020 +X1I plan-4 C23 0.020 +X1I plan-4 C26 0.020 +X1I plan-4 C28 0.020 +X1I plan-4 C29 0.020 +X1I plan-4 C30 0.020 +X1I plan-4 H10 0.020 +X1I plan-4 H11 0.020 +X1I plan-4 H12 0.020 +X1I plan-4 H9 0.020 +X1I plan-4 N27 0.020 +X1I plan-5 C31 0.020 +X1I plan-5 C32 0.020 +X1I plan-5 C33 0.020 +X1I plan-5 C34 0.020 +X1I plan-5 C35 0.020 +X1I plan-5 C36 0.020 +X1I plan-5 H13 0.020 +X1I plan-5 H14 0.020 +X1I plan-5 H15 0.020 +X1I plan-5 H16 0.020 +X1I plan-5 N16 0.020 +X1I plan-6 C33 0.020 +X1I plan-6 C36 0.020 +X1I plan-6 C37 0.020 +X1I plan-6 C39 0.020 +X1I plan-6 C40 0.020 +X1I plan-6 C41 0.020 +X1I plan-6 C42 0.020 +X1I plan-6 H17 0.020 +X1I plan-6 H18 0.020 +X1I plan-6 H19 0.020 +X1I plan-6 N38 0.020 +X1I plan-7 C46 0.020 +X1I plan-7 C47 0.020 +X1I plan-7 C49 0.020 +X1I plan-7 C50 0.020 +X1I plan-7 C51 0.020 +X1I plan-7 C52 0.020 +X1I plan-7 H24 0.020 +X1I plan-7 H25 0.020 +X1I plan-7 H26 0.020 +X1I plan-7 H27 0.020 +X1I plan-7 N53 0.020 +X1I plan-8 C37 0.020 +X1I plan-8 C42 0.020 +X1I plan-8 H20 0.020 +X1I plan-8 N43 0.020 +X1I plan-9 C44 0.020 +X1I plan-9 C45 0.020 +X1I plan-9 N43 0.020 +X1I plan-9 O48 0.020 +X1I plan-10 C55 0.020 +X1I plan-10 N54 0.020 +X1I plan-10 O56 0.020 +X1I plan-10 O58 0.020 +X1I plan-11 C45 0.020 +X1I plan-11 C55 0.020 +X1I plan-11 H37 0.020 +X1I plan-11 N54 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -790,14 +792,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X1I acedrg 290 "dictionary generator" -X1I acedrg_database 12 "data source" -X1I rdkit 2019.09.1 "Chemoinformatics tool" -X1I servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X1I servalcat 0.4.62 'optimization tool' +X1I acedrg 311 'dictionary generator' +X1I 'acedrg_database' 12 'data source' +X1I rdkit 2019.09.1 'Chemoinformatics tool' +X1I servalcat 0.4.93 'optimization tool' +X1I metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X1O.cif b/x/X1O.cif index 31819d6ca2..12a0512fd7 100644 --- a/x/X1O.cif +++ b/x/X1O.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X1O X1O . NON-POLYMER 82 52 . data_comp_X1O - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,89 +20,89 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X1O IR07 IR07 IR IR 2.00 -12.208 -32.952 -8.739 -X1O C01 C01 C CR16 0 -13.893 -35.039 -10.317 -X1O C02 C02 C CR6 0 -12.422 -37.097 -9.269 -X1O C03 C03 C CR6 -1 -12.801 -34.737 -9.504 -X1O C04 C04 C CR6 0 -14.253 -36.338 -10.570 -X1O C05 C05 C CR16 0 -13.522 -37.377 -10.055 -X1O C06 C06 C CR6 0 -12.046 -35.783 -8.981 -X1O C09 C09 C CR6 0 -10.859 -35.402 -8.150 -X1O C11 C11 C CR16 0 -8.732 -34.475 -6.680 -X1O C13 C13 C CR16 0 -10.093 -36.287 -7.387 -X1O C14 C14 C CR16 0 -9.022 -35.813 -6.657 -X1O C15 C15 C CR16 0 -9.522 -33.650 -7.441 -X1O C17 C17 C CR6 -1 -13.165 -33.158 -6.952 -X1O C18 C18 C CR16 0 -14.772 -35.091 -5.750 -X1O C19 C19 C CR16 0 -12.705 -33.905 -5.879 -X1O C20 C20 C CR6 0 -14.470 -33.325 -7.370 -X1O C21 C21 C CR6 0 -15.252 -34.322 -6.790 -X1O C22 C22 C CR6 0 -13.490 -34.878 -5.308 -X1O C23 C23 C CR6 0 -14.934 -32.478 -8.509 -X1O C26 C26 C CR16 0 -15.596 -30.900 -10.647 -X1O C28 C28 C CR16 0 -16.247 -32.037 -8.666 -X1O C29 C29 C CR16 0 -16.574 -31.256 -9.754 -X1O C30 C30 C CR16 0 -14.318 -31.350 -10.427 -X1O C31 C31 C CR16 0 -8.249 -32.324 -10.871 -X1O C32 C32 C CR16 0 -10.286 -33.482 -11.178 -X1O C33 C33 C CR6 0 -10.320 -31.497 -10.034 -X1O C34 C34 C CR16 0 -8.950 -31.354 -10.189 -X1O C35 C35 C CR16 0 -8.925 -33.408 -11.374 -X1O C36 C36 C CR6 0 -11.133 -30.495 -9.311 -X1O C37 C37 C CR6 0 -12.703 -28.728 -7.910 -X1O C39 C39 C CR16 0 -11.338 -29.221 -9.820 -X1O C40 C40 C CR16 0 -12.121 -28.339 -9.106 -X1O C41 C41 C CR16 0 -12.453 -30.028 -7.487 -X1O C42 C42 C CH2 0 -13.578 -27.815 -7.075 -X1O C44 C44 C C 0 -14.463 -25.812 -8.402 -X1O C45 C45 C CH2 0 -15.894 -26.282 -8.600 -X1O C46 C46 C CH2 0 -16.088 -27.293 -9.736 -X1O C47 C47 C CR6 0 -17.530 -27.606 -10.081 -X1O C49 C49 C CR16 0 -19.682 -28.514 -9.535 -X1O C50 C50 C CR16 0 -18.375 -28.239 -9.179 -X1O C51 C51 C CR16 0 -18.075 -27.290 -11.318 -X1O C52 C52 C CR16 0 -19.395 -27.601 -11.588 -X1O F08 F08 F F 0 -15.337 -36.604 -11.347 -X1O F10 F10 F F 0 -11.743 -38.169 -8.796 -X1O F24 F24 F F 0 -16.521 -34.566 -7.201 -X1O F25 F25 F F 0 -13.003 -35.629 -4.284 -X1O N12 N12 N NRD6 0 -10.576 -34.078 -8.154 -X1O N16 N16 N NRD6 0 -10.994 -32.555 -10.511 -X1O N27 N27 N NRD6 0 -13.968 -32.111 -9.379 -X1O N38 N38 N NRD6 0 -11.698 -30.903 -8.163 -X1O N43 N43 N NH1 0 -13.642 -26.421 -7.534 -X1O N53 N53 N NRD6 0 -20.203 -28.206 -10.720 -X1O O48 O48 O O 0 -14.093 -24.785 -8.982 -X1O H1 H1 H H 0 -14.421 -34.350 -10.679 -X1O H2 H2 H H 0 -13.760 -38.255 -10.234 -X1O H3 H3 H H 0 -8.006 -34.128 -6.187 -X1O H4 H4 H H 0 -10.292 -37.200 -7.371 -X1O H5 H5 H H 0 -8.498 -36.406 -6.145 -X1O H6 H6 H H 0 -9.325 -32.727 -7.456 -X1O H7 H7 H H 0 -15.305 -35.740 -5.359 -X1O H8 H8 H H 0 -11.825 -33.789 -5.563 -X1O H9 H9 H H 0 -15.796 -30.360 -11.394 -X1O H10 H10 H H 0 -16.911 -32.288 -8.049 -X1O H11 H11 H H 0 -17.461 -30.963 -9.877 -X1O H12 H12 H H 0 -13.643 -31.107 -11.040 -X1O H13 H13 H H 0 -7.317 -32.244 -10.990 -X1O H14 H14 H H 0 -10.749 -34.228 -11.522 -X1O H15 H15 H H 0 -8.506 -30.599 -9.836 -X1O H16 H16 H H 0 -8.469 -34.086 -11.844 -X1O H17 H17 H H 0 -10.939 -28.959 -10.635 -X1O H18 H18 H H 0 -12.258 -27.468 -9.441 -X1O H19 H19 H H 0 -12.841 -30.311 -6.672 -X1O H20 H20 H H 0 -14.484 -28.189 -7.048 -X1O H21 H21 H H 0 -13.236 -27.817 -6.155 -X1O H22 H22 H H 0 -16.212 -26.676 -7.772 -X1O H23 H23 H H 0 -16.443 -25.503 -8.786 -X1O H24 H24 H H 0 -15.632 -26.950 -10.537 -X1O H25 H25 H H 0 -15.637 -28.128 -9.486 -X1O H26 H26 H H 0 -20.237 -28.942 -8.905 -X1O H27 H27 H H 0 -18.058 -28.480 -8.327 -X1O H28 H28 H H 0 -17.549 -26.862 -11.969 -X1O H29 H29 H H 0 -19.744 -27.374 -12.434 -X1O H30 H30 H H 0 -12.951 -25.935 -7.266 +X1O IR07 IR07 IR IR 2.00 -12.255 -33.034 -9.056 +X1O C01 C01 C CR16 0 -14.029 -35.122 -10.428 +X1O C02 C02 C CR6 0 -12.209 -37.138 -10.048 +X1O C03 C03 C CR6 -1 -12.845 -34.841 -9.755 +X1O C04 C04 C 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H21 H H 0 -12.378 -27.590 -6.090 +X1O H22 H22 H H 0 -15.640 -28.304 -7.523 +X1O H23 H23 H H 0 -16.598 -27.135 -7.138 +X1O H24 H24 H H 0 -16.364 -27.181 -9.842 +X1O H25 H25 H H 0 -16.654 -28.639 -9.377 +X1O H26 H26 H H 0 -21.079 -27.860 -7.553 +X1O H27 H27 H H 0 -18.836 -28.329 -7.400 +X1O H28 H28 H H 0 -18.314 -26.427 -10.901 +X1O H29 H29 H H 0 -20.575 -26.019 -10.943 +X1O H30 H30 H H 0 -13.073 -26.009 -7.404 loop_ _chem_comp_acedrg.comp_id @@ -202,12 +201,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X1O N16 IR07 SING n 2.15 0.03 2.15 0.03 -X1O C03 IR07 SING n 2.01 0.02 2.01 0.02 -X1O N27 IR07 SING n 2.04 0.03 2.04 0.03 -X1O IR07 N38 SING n 2.15 0.03 2.15 0.03 -X1O IR07 N12 SING n 2.04 0.03 2.04 0.03 -X1O IR07 C17 SING n 2.01 0.02 2.01 0.02 +X1O N16 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X1O C03 IR07 SINGLE n 2.01 0.02 2.01 0.02 +X1O N27 IR07 SINGLE n 2.04 0.03 2.04 0.03 +X1O IR07 N38 SINGLE n 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120.459 1.50 +X1O C28 C29 H11 120.272 1.50 +X1O C26 C30 N27 123.660 1.50 +X1O C26 C30 H12 118.470 1.50 +X1O N27 C30 H12 117.868 1.86 +X1O C35 C31 C34 119.277 1.50 +X1O C35 C31 H13 120.455 1.50 +X1O C34 C31 H13 120.268 1.50 +X1O C35 C32 N16 123.665 1.50 +X1O C35 C32 H14 118.470 1.50 +X1O N16 C32 H14 117.868 1.86 +X1O C34 C33 N16 122.085 1.50 +X1O C34 C33 C36 121.334 1.50 +X1O N16 C33 C36 116.581 1.50 +X1O C31 C34 C33 119.060 1.50 +X1O C31 C34 H15 120.573 1.50 +X1O C33 C34 H15 120.367 1.50 +X1O C31 C35 C32 118.494 1.50 +X1O C31 C35 H16 120.818 1.50 +X1O C32 C35 H16 120.683 1.50 +X1O C33 C36 C39 121.379 1.50 +X1O C33 C36 N38 116.626 1.50 +X1O C39 C36 N38 121.995 1.50 +X1O C40 C37 C41 117.015 1.50 +X1O C40 C37 C42 122.157 1.50 +X1O C41 C37 C42 120.828 1.50 +X1O C36 C39 C40 119.243 1.50 +X1O C36 C39 H17 120.366 1.50 +X1O C40 C39 H17 120.391 1.50 +X1O C39 C40 C37 120.688 1.50 +X1O C39 C40 H18 119.496 1.50 +X1O C37 C40 H18 119.815 1.50 +X1O N38 C41 C37 123.061 1.50 +X1O N38 C41 H19 118.439 1.50 +X1O C37 C41 H19 118.500 1.50 +X1O N43 C42 C37 113.441 1.50 +X1O N43 C42 H20 108.941 1.50 +X1O N43 C42 H21 108.941 1.50 +X1O C37 C42 H20 108.985 1.50 +X1O C37 C42 H21 108.985 1.50 +X1O H20 C42 H21 107.905 1.50 +X1O O48 C44 N43 122.384 1.50 +X1O O48 C44 C45 121.618 1.50 +X1O N43 C44 C45 115.998 2.17 +X1O C46 C45 C44 112.904 3.00 +X1O C46 C45 H22 109.012 1.50 +X1O C46 C45 H23 109.012 1.50 +X1O C44 C45 H22 108.683 1.50 +X1O C44 C45 H23 108.683 1.50 +X1O H22 C45 H23 108.265 1.50 +X1O C47 C46 C45 113.705 2.48 +X1O C47 C46 H24 108.886 1.50 +X1O C47 C46 H25 108.886 1.50 +X1O C45 C46 H24 108.651 1.50 +X1O C45 C46 H25 108.651 1.50 +X1O H24 C46 H25 107.667 2.49 +X1O C51 C47 C46 121.652 3.00 +X1O C51 C47 C50 116.697 1.50 +X1O C46 C47 C50 121.652 3.00 +X1O N53 C49 C50 123.609 1.50 +X1O N53 C49 H26 118.027 1.50 +X1O C50 C49 H26 118.365 1.50 +X1O C47 C50 C49 119.668 1.50 +X1O C47 C50 H27 120.118 1.50 +X1O C49 C50 H27 120.215 1.50 +X1O C52 C51 C47 119.668 1.50 +X1O C52 C51 H28 120.215 1.50 +X1O C47 C51 H28 120.118 1.50 +X1O C51 C52 N53 123.609 1.50 +X1O C51 C52 H29 118.365 1.50 +X1O N53 C52 H29 118.027 1.50 +X1O C09 N12 C15 117.855 1.50 +X1O C32 N16 C33 117.421 1.50 +X1O C30 N27 C23 117.855 1.50 +X1O C36 N38 C41 117.997 1.50 +X1O C44 N43 C42 122.965 2.13 +X1O C44 N43 H30 118.443 2.87 +X1O C42 N43 H30 118.591 3.00 +X1O C52 N53 C49 116.751 2.24 +X1O N16 IR07 C03 97.34 4.18 +X1O N16 IR07 C17 172.9 3.32 +X1O N16 IR07 N27 92.71 4.98 +X1O N16 IR07 N12 92.71 4.98 +X1O N16 IR07 N38 77.38 5.81 +X1O C03 IR07 C17 88.15 2.82 +X1O C03 IR07 N27 87.52 7.25 +X1O C03 IR07 N12 87.52 7.25 +X1O C03 IR07 N38 172.9 3.32 +X1O C17 IR07 N27 87.52 7.25 +X1O C17 IR07 N12 87.52 7.25 +X1O C17 IR07 N38 97.34 4.18 +X1O N27 IR07 N12 172.64 2.23 +X1O N27 IR07 N38 92.71 4.98 +X1O N12 IR07 N38 92.71 4.98 loop_ _chem_comp_tor.comp_id @@ -464,180 +475,172 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X1O const_125 C04 C01 C03 C06 0.000 0.0 1 -X1O const_sp2_sp2_1 C03 C01 C04 C05 0.000 0.0 1 -X1O const_sp2_sp2_4 H1 C01 C04 F08 0.000 0.0 1 -X1O const_35 C11 C15 N12 C09 0.000 0.0 1 -X1O const_155 C20 C17 C19 C22 0.000 0.0 1 -X1O const_37 C19 C17 C20 C21 0.000 0.0 1 -X1O const_43 C22 C18 C21 C20 0.000 0.0 1 -X1O const_46 H7 C18 C21 F24 0.000 0.0 1 -X1O const_47 C21 C18 C22 C19 0.000 0.0 1 -X1O const_50 H7 C18 C22 F25 0.000 0.0 1 -X1O const_51 C17 C19 C22 C18 0.000 0.0 1 -X1O const_54 H8 C19 C22 F25 0.000 0.0 1 -X1O const_39 C17 C20 C21 C18 0.000 0.0 1 -X1O const_42 C23 C20 C21 F24 0.000 0.0 1 -X1O sp2_sp2_151 C21 C20 C23 C28 180.000 5.0 2 -X1O sp2_sp2_154 C17 C20 C23 N27 180.000 5.0 2 -X1O const_147 N27 C23 C28 C29 0.000 0.0 1 -X1O const_150 C20 C23 C28 H10 0.000 0.0 1 -X1O const_55 C28 C23 N27 C30 0.000 0.0 1 -X1O const_63 C30 C26 C29 C28 0.000 0.0 1 -X1O const_66 H9 C26 C29 H11 0.000 0.0 1 -X1O const_59 C29 C26 C30 N27 0.000 0.0 1 -X1O const_62 H9 C26 C30 H12 0.000 0.0 1 -X1O const_67 C23 C28 C29 C26 0.000 0.0 1 -X1O const_70 H10 C28 C29 H11 0.000 0.0 1 -X1O const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 -X1O const_12 F10 C02 C05 H2 0.000 0.0 1 -X1O const_13 C05 C02 C06 C03 0.000 0.0 1 -X1O const_16 F10 C02 C06 C09 0.000 0.0 1 -X1O const_57 C26 C30 N27 C23 0.000 0.0 1 -X1O const_121 C35 C31 C34 C33 0.000 0.0 1 -X1O const_124 H13 C31 C34 H15 0.000 0.0 1 -X1O const_71 C34 C31 C35 C32 0.000 0.0 1 -X1O const_74 H13 C31 C35 H16 0.000 0.0 1 -X1O const_75 N16 C32 C35 C31 0.000 0.0 1 -X1O const_78 H14 C32 C35 H16 0.000 0.0 1 -X1O const_79 C35 C32 N16 C33 0.000 0.0 1 -X1O const_83 N16 C33 C34 C31 0.000 0.0 1 -X1O const_86 C36 C33 C34 H15 0.000 0.0 1 -X1O sp2_sp2_127 C34 C33 C36 C39 180.000 5.0 2 -X1O sp2_sp2_130 N16 C33 C36 N38 180.000 5.0 2 -X1O const_81 C34 C33 N16 C32 0.000 0.0 1 -X1O const_87 N38 C36 C39 C40 0.000 0.0 1 -X1O const_90 C33 C36 C39 H17 0.000 0.0 1 -X1O const_135 C39 C36 N38 C41 0.000 0.0 1 -X1O const_95 C41 C37 C40 C39 0.000 0.0 1 -X1O const_98 C42 C37 C40 H18 0.000 0.0 1 -X1O const_99 C40 C37 C41 N38 0.000 0.0 1 -X1O const_102 C42 C37 C41 H19 0.000 0.0 1 -X1O sp2_sp3_20 C40 C37 C42 N43 -90.000 20.0 6 -X1O const_91 C36 C39 C40 C37 0.000 0.0 1 -X1O const_94 H17 C39 C40 H18 0.000 0.0 1 -X1O const_17 C01 C03 C06 C02 0.000 0.0 1 -X1O const_103 C37 C41 N38 C36 0.000 0.0 1 -X1O sp2_sp3_14 C44 N43 C42 C37 120.000 20.0 6 -X1O sp2_sp3_8 O48 C44 C45 C46 120.000 20.0 6 -X1O sp2_sp2_137 C45 C44 N43 C42 180.000 5.0 2 -X1O sp2_sp2_140 O48 C44 N43 H30 180.000 5.0 2 -X1O sp3_sp3_1 C44 C45 C46 C47 180.000 10.0 3 -X1O sp2_sp3_2 C51 C47 C46 C45 -90.000 20.0 6 -X1O const_141 C51 C47 C50 C49 0.000 0.0 1 -X1O const_144 C46 C47 C50 H27 0.000 0.0 1 -X1O const_105 C50 C47 C51 C52 0.000 0.0 1 -X1O const_108 C46 C47 C51 H28 0.000 0.0 1 -X1O const_117 N53 C49 C50 C47 0.000 0.0 1 -X1O const_120 H26 C49 C50 H27 0.000 0.0 1 -X1O const_115 C50 C49 N53 C52 0.000 0.0 1 -X1O const_109 C47 C51 C52 N53 0.000 0.0 1 -X1O const_112 H28 C51 C52 H29 0.000 0.0 1 -X1O const_sp2_sp2_5 C01 C04 C05 C02 0.000 0.0 1 -X1O const_sp2_sp2_8 F08 C04 C05 H2 0.000 0.0 1 -X1O const_113 C51 C52 N53 C49 0.000 0.0 1 -X1O sp2_sp2_131 C02 C06 C09 C13 180.000 5.0 2 -X1O sp2_sp2_134 C03 C06 C09 N12 180.000 5.0 2 -X1O const_145 C13 C09 N12 C15 0.000 0.0 1 -X1O const_19 N12 C09 C13 C14 0.000 0.0 1 -X1O const_22 C06 C09 C13 H4 0.000 0.0 1 -X1O const_31 C14 C11 C15 N12 0.000 0.0 1 -X1O const_34 H3 C11 C15 H6 0.000 0.0 1 -X1O const_27 C15 C11 C14 C13 0.000 0.0 1 -X1O const_30 H3 C11 C14 H5 0.000 0.0 1 -X1O const_23 C09 C13 C14 C11 0.000 0.0 1 -X1O const_26 H4 C13 C14 H5 0.000 0.0 1 +X1O const_0 C04 C01 C03 C06 0.000 0.0 1 +X1O const_1 C03 C01 C04 F08 180.000 0.0 1 +X1O const_2 C11 C15 N12 C09 0.000 0.0 1 +X1O const_3 C20 C17 C19 C22 0.000 0.0 1 +X1O const_4 C19 C17 C20 C23 180.000 0.0 1 +X1O const_5 C22 C18 C21 F24 180.000 0.0 1 +X1O const_6 C21 C18 C22 F25 180.000 0.0 1 +X1O const_7 C17 C19 C22 F25 180.000 0.0 1 +X1O const_8 C23 C20 C21 F24 0.000 0.0 1 +X1O sp2_sp2_1 C17 C20 C23 N27 180.000 5.0 2 +X1O const_9 N27 C23 C28 C29 0.000 0.0 1 +X1O const_10 C28 C23 N27 C30 0.000 0.0 1 +X1O const_11 C30 C26 C29 C28 0.000 0.0 1 +X1O const_12 C29 C26 C30 N27 0.000 0.0 1 +X1O const_13 C23 C28 C29 C26 0.000 0.0 1 +X1O const_14 F10 C02 C05 C04 180.000 0.0 1 +X1O const_15 F10 C02 C06 C03 180.000 0.0 1 +X1O const_16 C26 C30 N27 C23 0.000 0.0 1 +X1O const_17 C35 C31 C34 C33 0.000 0.0 1 +X1O const_18 C34 C31 C35 C32 0.000 0.0 1 +X1O const_19 N16 C32 C35 C31 0.000 0.0 1 +X1O const_20 C35 C32 N16 C33 0.000 0.0 1 +X1O const_21 N16 C33 C34 C31 0.000 0.0 1 +X1O sp2_sp2_2 C34 C33 C36 C39 180.000 5.0 2 +X1O const_22 C34 C33 N16 C32 0.000 0.0 1 +X1O const_23 C33 C36 C39 C40 180.000 0.0 1 +X1O const_24 C33 C36 N38 C41 180.000 0.0 1 +X1O const_25 C42 C37 C40 C39 180.000 0.0 1 +X1O const_26 C42 C37 C41 N38 180.000 0.0 1 +X1O sp2_sp3_1 C40 C37 C42 N43 -90.000 20.0 6 +X1O const_27 C36 C39 C40 C37 0.000 0.0 1 +X1O const_28 C01 C03 C06 C02 0.000 0.0 1 +X1O const_29 C37 C41 N38 C36 0.000 0.0 1 +X1O sp2_sp3_2 C44 N43 C42 C37 120.000 20.0 6 +X1O sp2_sp3_3 O48 C44 C45 C46 120.000 20.0 6 +X1O sp2_sp2_3 O48 C44 N43 C42 0.000 5.0 2 +X1O sp3_sp3_1 C44 C45 C46 C47 180.000 10.0 3 +X1O sp2_sp3_4 C51 C47 C46 C45 -90.000 20.0 6 +X1O const_30 C46 C47 C50 C49 180.000 0.0 1 +X1O const_31 C46 C47 C51 C52 180.000 0.0 1 +X1O const_32 N53 C49 C50 C47 0.000 0.0 1 +X1O const_33 C50 C49 N53 C52 0.000 0.0 1 +X1O const_34 C47 C51 C52 N53 0.000 0.0 1 +X1O const_35 F08 C04 C05 C02 180.000 0.0 1 +X1O const_36 C51 C52 N53 C49 0.000 0.0 1 +X1O sp2_sp2_4 C02 C06 C09 C13 180.000 5.0 2 +X1O const_37 C06 C09 N12 C15 180.000 0.0 1 +X1O const_38 C06 C09 C13 C14 180.000 0.0 1 +X1O const_39 C14 C11 C15 N12 0.000 0.0 1 +X1O const_40 C15 C11 C14 C13 0.000 0.0 1 +X1O const_41 C09 C13 C14 C11 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X1O plan-1 C01 0.020 -X1O plan-1 C02 0.020 -X1O plan-1 C03 0.020 -X1O plan-1 C04 0.020 -X1O plan-1 C05 0.020 -X1O plan-1 C06 0.020 -X1O plan-1 C09 0.020 -X1O plan-1 F08 0.020 -X1O plan-1 F10 0.020 -X1O plan-1 H1 0.020 -X1O plan-1 H2 0.020 -X1O plan-2 C06 0.020 -X1O plan-2 C09 0.020 -X1O plan-2 C11 0.020 -X1O plan-2 C13 0.020 -X1O plan-2 C14 0.020 -X1O plan-2 C15 0.020 -X1O plan-2 H3 0.020 -X1O plan-2 H4 0.020 -X1O plan-2 H5 0.020 -X1O plan-2 H6 0.020 -X1O plan-2 N12 0.020 -X1O plan-3 C17 0.020 -X1O plan-3 C18 0.020 -X1O plan-3 C19 0.020 -X1O plan-3 C20 0.020 -X1O plan-3 C21 0.020 -X1O plan-3 C22 0.020 -X1O plan-3 C23 0.020 -X1O plan-3 F24 0.020 -X1O plan-3 F25 0.020 -X1O plan-3 H7 0.020 -X1O plan-3 H8 0.020 -X1O plan-4 C20 0.020 -X1O plan-4 C23 0.020 -X1O plan-4 C26 0.020 -X1O plan-4 C28 0.020 -X1O plan-4 C29 0.020 -X1O plan-4 C30 0.020 -X1O plan-4 H10 0.020 -X1O plan-4 H11 0.020 -X1O plan-4 H12 0.020 -X1O plan-4 H9 0.020 -X1O plan-4 N27 0.020 -X1O plan-5 C31 0.020 -X1O plan-5 C32 0.020 -X1O plan-5 C33 0.020 -X1O plan-5 C34 0.020 -X1O plan-5 C35 0.020 -X1O plan-5 C36 0.020 -X1O plan-5 H13 0.020 -X1O plan-5 H14 0.020 -X1O plan-5 H15 0.020 -X1O plan-5 H16 0.020 -X1O plan-5 N16 0.020 -X1O plan-6 C33 0.020 -X1O plan-6 C36 0.020 -X1O plan-6 C37 0.020 -X1O plan-6 C39 0.020 -X1O plan-6 C40 0.020 -X1O plan-6 C41 0.020 -X1O plan-6 C42 0.020 -X1O plan-6 H17 0.020 -X1O plan-6 H18 0.020 -X1O plan-6 H19 0.020 -X1O plan-6 N38 0.020 -X1O plan-7 C46 0.020 -X1O plan-7 C47 0.020 -X1O plan-7 C49 0.020 -X1O plan-7 C50 0.020 -X1O plan-7 C51 0.020 -X1O plan-7 C52 0.020 -X1O plan-7 H26 0.020 -X1O plan-7 H27 0.020 -X1O plan-7 H28 0.020 -X1O plan-7 H29 0.020 -X1O plan-7 N53 0.020 -X1O plan-8 C44 0.020 -X1O plan-8 C45 0.020 -X1O plan-8 N43 0.020 -X1O plan-8 O48 0.020 -X1O plan-9 C42 0.020 -X1O plan-9 C44 0.020 -X1O plan-9 H30 0.020 -X1O plan-9 N43 0.020 +X1O plan-10 IR07 0.060 +X1O plan-10 N16 0.060 +X1O plan-10 C32 0.060 +X1O plan-10 C33 0.060 +X1O plan-11 IR07 0.060 +X1O plan-11 C03 0.060 +X1O plan-11 C01 0.060 +X1O plan-11 C06 0.060 +X1O plan-12 IR07 0.060 +X1O plan-12 N27 0.060 +X1O plan-12 C30 0.060 +X1O plan-12 C23 0.060 +X1O plan-13 IR07 0.060 +X1O plan-13 N38 0.060 +X1O plan-13 C36 0.060 +X1O plan-13 C41 0.060 +X1O plan-14 IR07 0.060 +X1O plan-14 N12 0.060 +X1O plan-14 C09 0.060 +X1O plan-14 C15 0.060 +X1O plan-15 IR07 0.060 +X1O plan-15 C17 0.060 +X1O plan-15 C20 0.060 +X1O plan-15 C19 0.060 +X1O plan-1 C01 0.020 +X1O plan-1 C02 0.020 +X1O plan-1 C03 0.020 +X1O plan-1 C04 0.020 +X1O plan-1 C05 0.020 +X1O plan-1 C06 0.020 +X1O plan-1 C09 0.020 +X1O plan-1 F08 0.020 +X1O plan-1 F10 0.020 +X1O plan-1 H1 0.020 +X1O plan-1 H2 0.020 +X1O plan-2 C06 0.020 +X1O plan-2 C09 0.020 +X1O plan-2 C11 0.020 +X1O plan-2 C13 0.020 +X1O plan-2 C14 0.020 +X1O plan-2 C15 0.020 +X1O plan-2 H3 0.020 +X1O plan-2 H4 0.020 +X1O plan-2 H5 0.020 +X1O plan-2 H6 0.020 +X1O plan-2 N12 0.020 +X1O plan-3 C17 0.020 +X1O plan-3 C18 0.020 +X1O plan-3 C19 0.020 +X1O plan-3 C20 0.020 +X1O plan-3 C21 0.020 +X1O plan-3 C22 0.020 +X1O plan-3 C23 0.020 +X1O plan-3 F24 0.020 +X1O plan-3 F25 0.020 +X1O plan-3 H7 0.020 +X1O plan-3 H8 0.020 +X1O plan-4 C20 0.020 +X1O plan-4 C23 0.020 +X1O plan-4 C26 0.020 +X1O plan-4 C28 0.020 +X1O plan-4 C29 0.020 +X1O plan-4 C30 0.020 +X1O plan-4 H10 0.020 +X1O plan-4 H11 0.020 +X1O plan-4 H12 0.020 +X1O plan-4 H9 0.020 +X1O plan-4 N27 0.020 +X1O plan-5 C31 0.020 +X1O plan-5 C32 0.020 +X1O plan-5 C33 0.020 +X1O plan-5 C34 0.020 +X1O plan-5 C35 0.020 +X1O plan-5 C36 0.020 +X1O plan-5 H13 0.020 +X1O plan-5 H14 0.020 +X1O plan-5 H15 0.020 +X1O plan-5 H16 0.020 +X1O plan-5 N16 0.020 +X1O plan-6 C33 0.020 +X1O plan-6 C36 0.020 +X1O plan-6 C37 0.020 +X1O plan-6 C39 0.020 +X1O plan-6 C40 0.020 +X1O plan-6 C41 0.020 +X1O plan-6 C42 0.020 +X1O plan-6 H17 0.020 +X1O plan-6 H18 0.020 +X1O plan-6 H19 0.020 +X1O plan-6 N38 0.020 +X1O plan-7 C46 0.020 +X1O plan-7 C47 0.020 +X1O plan-7 C49 0.020 +X1O plan-7 C50 0.020 +X1O plan-7 C51 0.020 +X1O plan-7 C52 0.020 +X1O plan-7 H26 0.020 +X1O plan-7 H27 0.020 +X1O plan-7 H28 0.020 +X1O plan-7 H29 0.020 +X1O plan-7 N53 0.020 +X1O plan-8 C44 0.020 +X1O plan-8 C45 0.020 +X1O plan-8 N43 0.020 +X1O plan-8 O48 0.020 +X1O plan-9 C42 0.020 +X1O plan-9 C44 0.020 +X1O plan-9 H30 0.020 +X1O plan-9 N43 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -692,14 +695,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X1O acedrg 290 "dictionary generator" -X1O acedrg_database 12 "data source" -X1O rdkit 2019.09.1 "Chemoinformatics tool" -X1O servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X1O servalcat 0.4.62 'optimization tool' +X1O acedrg 311 'dictionary generator' +X1O 'acedrg_database' 12 'data source' +X1O rdkit 2019.09.1 'Chemoinformatics tool' +X1O servalcat 0.4.93 'optimization tool' +X1O metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X2B.cif b/x/X2B.cif index 5fb5098677..8088d06dbb 100644 --- a/x/X2B.cif +++ b/x/X2B.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X2B X2B . NON-POLYMER 108 65 . data_comp_X2B - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,115 +20,115 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X2B IR07 IR07 IR IR 2.00 -25.420 -15.615 -6.301 -X2B C01 C01 C CR16 0 -22.643 -16.942 -5.714 -X2B C02 C02 C CR16 0 -24.141 -18.506 -4.004 -X2B C03 C03 C CR6 -1 -24.028 -17.004 -5.873 -X2B C04 C04 C CR16 0 -22.021 -17.643 -4.711 -X2B C05 C05 C CR16 0 -22.766 -18.425 -3.861 -X2B C06 C06 C CR6 0 -24.785 -17.809 -5.024 -X2B C08 C08 C CR6 0 -26.267 -17.888 -5.163 -X2B C09 C09 C CR66 0 -29.002 -18.019 -5.428 -X2B C11 C11 C CR16 0 -26.898 -19.147 -5.324 -X2B C12 C12 C CR16 0 -28.254 -19.210 -5.458 -X2B C13 C13 C CR66 0 -28.307 -16.795 -5.270 -X2B C15 C15 C CR6 -1 -24.100 -14.746 -7.558 -X2B C16 C16 C CR16 0 -22.172 -13.251 -8.869 -X2B C17 C17 C CR16 0 -23.766 -14.997 -8.896 -X2B C18 C18 C CR6 0 -23.465 -13.716 -6.866 -X2B C19 C19 C CR16 0 -22.481 -12.980 -7.548 -X2B C20 C20 C CR16 0 -22.813 -14.256 -9.541 -X2B C21 C21 C CR6 0 -23.836 -13.463 -5.439 -X2B C22 C22 C CR66 0 -24.546 -13.003 -2.814 -X2B C24 C24 C CR16 0 -23.584 -12.199 -4.839 -X2B C25 C25 C CR16 0 -23.929 -11.977 -3.542 -X2B C26 C26 C CR66 0 -24.789 -14.236 -3.468 -X2B C27 C27 C CR16 0 -28.661 -12.428 -8.175 -X2B C28 C28 C CR16 0 -27.034 -12.897 -6.540 -X2B C29 C29 C CR6 0 -27.417 -14.482 -8.175 -X2B C30 C30 C CR16 0 -28.390 -13.653 -8.747 -X2B C31 C31 C CR16 0 -27.978 -12.043 -7.052 -X2B C32 C32 C CR6 0 -27.052 -15.826 -8.730 -X2B C33 C33 C CR6 0 -26.257 -18.312 -9.635 -X2B C35 C35 C CR16 0 -27.435 -16.261 -9.998 -X2B C36 C36 C CR16 0 -27.040 -17.511 -10.433 -X2B C37 C37 C CR16 0 -25.911 -17.807 -8.401 -X2B C38 C38 C CR16 0 -29.048 -15.596 -5.236 -X2B C39 C39 C CR16 0 -30.407 -15.620 -5.349 -X2B C40 C40 C CR16 0 -31.093 -16.831 -5.504 -X2B C41 C41 C CR16 0 -30.411 -18.007 -5.548 -X2B C42 C42 C CR16 0 -25.411 -15.262 -2.722 -X2B C43 C43 C CR16 0 -25.759 -15.069 -1.417 -X2B C44 C44 C CR16 0 -25.513 -13.850 -0.781 -X2B C45 C45 C CR16 0 -24.924 -12.834 -1.462 -X2B C46 C46 C CH2 0 -25.805 -19.691 -10.066 -X2B C48 C48 C C 0 -23.683 -20.432 -8.986 -X2B C49 C49 C CH1 0 -22.157 -20.573 -9.078 -X2B C50 C50 C CH2 0 -21.699 -22.045 -9.005 -X2B C53 C53 C C 0 -20.485 -18.957 -7.988 -X2B C54 C54 C CR6 0 -20.103 -18.289 -9.282 -X2B C56 C56 C CR6 0 -20.231 -22.263 -9.275 -X2B C57 C57 C CR16 0 -17.961 -22.512 -8.545 -X2B C59 C59 C CR16 0 -18.392 -22.630 -10.767 -X2B C60 C60 C CR16 0 -19.744 -22.433 -10.564 -X2B C61 C61 C CR16 0 -19.296 -22.310 -8.249 -X2B C62 C62 C CR16 0 -18.923 -18.636 -9.926 -X2B C63 C63 C CR16 0 -20.900 -17.294 -9.830 -X2B C64 C64 C CR16 0 -20.536 -16.679 -11.016 -X2B C65 C65 C CR16 0 -19.370 -17.037 -11.651 -X2B C66 C66 C CR16 0 -18.564 -18.012 -11.109 -X2B N10 N10 N NRD6 0 -26.940 -16.742 -5.159 -X2B N14 N14 N NRD6 0 -26.752 -14.104 -7.062 -X2B N23 N23 N NRD6 0 -24.450 -14.450 -4.788 -X2B N34 N34 N NRD6 0 -26.273 -16.599 -7.945 -X2B N47 N47 N NH1 0 -24.353 -19.886 -10.027 -X2B N52 N52 N NH1 0 -21.531 -19.813 -7.966 -X2B N58 N58 N NRD6 0 -17.496 -22.673 -9.783 -X2B O51 O51 O O 0 -24.241 -20.808 -7.940 -X2B O55 O55 O O 0 -19.882 -18.662 -6.957 -X2B H1 H1 H H 0 -22.120 -16.410 -6.290 -X2B H2 H2 H H 0 -24.639 -19.047 -3.412 -X2B H3 H3 H H 0 -21.084 -17.595 -4.606 -X2B H4 H4 H H 0 -22.338 -18.910 -3.172 -X2B H5 H5 H H 0 -26.383 -19.938 -5.341 -X2B H6 H6 H H 0 -28.688 -20.041 -5.556 -X2B H7 H7 H H 0 -21.511 -12.739 -9.309 -X2B H8 H8 H H 0 -24.194 -15.682 -9.373 -X2B H9 H9 H H 0 -22.023 -12.281 -7.113 -X2B H10 H10 H H 0 -22.592 -14.437 -10.441 -X2B H11 H11 H H 0 -23.166 -11.510 -5.328 -X2B H12 H12 H H 0 -23.751 -11.145 -3.135 -X2B H13 H13 H H 0 -29.313 -11.862 -8.553 -X2B H14 H14 H H 0 -26.570 -12.635 -5.763 -X2B H15 H15 H H 0 -28.858 -13.920 -9.518 -X2B H16 H16 H H 0 -28.148 -11.211 -6.643 -X2B H17 H17 H H 0 -27.969 -15.721 -10.556 -X2B H18 H18 H H 0 -27.306 -17.812 -11.287 -X2B H19 H19 H H 0 -25.379 -18.350 -7.844 -X2B H20 H20 H H 0 -28.602 -14.780 -5.125 -X2B H21 H21 H H 0 -30.890 -14.810 -5.323 -X2B H22 H22 H H 0 -32.034 -16.831 -5.582 -X2B H23 H23 H H 0 -30.881 -18.816 -5.649 -X2B H24 H24 H H 0 -25.580 -16.078 -3.118 -X2B H25 H25 H H 0 -26.172 -15.770 -0.939 -X2B H26 H26 H H 0 -25.761 -13.732 0.122 -X2B H27 H27 H H 0 -24.757 -12.016 -1.027 -X2B H28 H28 H H 0 -26.235 -20.358 -9.490 -X2B H29 H29 H H 0 -26.113 -19.856 -10.984 -X2B H30 H30 H H 0 -21.864 -20.213 -9.951 -X2B H31 H31 H H 0 -22.220 -22.565 -9.650 -X2B H32 H32 H H 0 -21.912 -22.391 -8.114 -X2B H33 H33 H H 0 -17.344 -22.538 -7.833 -X2B H34 H34 H H 0 -18.083 -22.742 -11.651 -X2B H35 H35 H H 0 -20.333 -22.411 -11.296 -X2B H36 H36 H H 0 -19.570 -22.201 -7.357 -X2B H37 H37 H H 0 -18.367 -19.303 -9.561 -X2B H38 H38 H H 0 -21.701 -17.048 -9.403 -X2B H39 H39 H H 0 -21.088 -16.011 -11.387 -X2B H40 H40 H H 0 -19.122 -16.614 -12.458 -X2B H41 H41 H H 0 -17.765 -18.258 -11.545 -X2B H42 H42 H H 0 -23.920 -19.622 -10.755 -X2B H43 H43 H H 0 -21.832 -19.993 -7.161 +X2B IR07 IR07 IR IR 2.00 -25.329 -15.582 -6.236 +X2B C01 C01 C CR16 0 -22.746 -17.100 -5.519 +X2B C02 C02 C CR16 0 -24.169 -19.212 -4.470 +X2B C03 C03 C CR6 -1 -24.147 -17.037 -5.484 +X2B C04 C04 C CR16 0 -22.079 -18.198 -5.045 +X2B C05 C05 C CR16 0 -22.787 -19.248 -4.525 +X2B C06 C06 C CR6 0 -24.885 -18.111 -4.964 +X2B C08 C08 C CR6 0 -26.379 -18.006 -4.910 +X2B C09 C09 C CR66 0 -29.123 -17.715 -4.852 +X2B C11 C11 C CR16 0 -27.212 -19.126 -4.643 +X2B C12 C12 C CR16 0 -28.565 -18.980 -4.613 +X2B C13 C13 C CR66 0 -28.246 -16.639 -5.129 +X2B C15 C15 C CR6 -1 -23.823 -14.850 -7.380 +X2B C16 C16 C CR16 0 -21.886 -13.491 -8.816 +X2B C17 C17 C CR16 0 -23.519 -15.197 -8.706 +X2B C18 C18 C CR6 0 -23.130 -13.818 -6.759 +X2B C19 C19 C CR16 0 -22.157 -13.136 -7.506 +X2B C20 C20 C CR16 0 -22.568 -14.516 -9.415 +X2B C21 C21 C CR6 0 -23.485 -13.511 -5.341 +X2B C22 C22 C CR66 0 -24.224 -13.013 -2.734 +X2B C24 C24 C CR16 0 -22.947 -12.394 -4.648 +X2B C25 C25 C CR16 0 -23.311 -12.151 -3.360 +X2B C26 C26 C CR66 0 -24.735 -14.106 -3.478 +X2B C27 C27 C CR16 0 -28.131 -12.124 -8.335 +X2B C28 C28 C CR16 0 -26.584 -12.713 -6.660 +X2B C29 C29 C CR6 0 -27.139 -14.305 -8.235 +X2B C30 C30 C CR16 0 -27.988 -13.389 -8.865 +X2B C31 C31 C CR16 0 -27.421 -11.778 -7.216 +X2B C32 C32 C CR6 0 -26.896 -15.697 -8.730 +X2B C33 C33 C CR6 0 -26.348 -18.287 -9.496 +X2B C35 C35 C CR16 0 -27.324 -16.156 -9.974 +X2B C36 C36 C CR16 0 -27.037 -17.453 -10.346 +X2B C37 C37 C CR16 0 -25.964 -17.763 -8.279 +X2B C38 C38 C CR16 0 -28.809 -15.369 -5.367 +X2B C39 C39 C CR16 0 -30.160 -15.184 -5.320 +X2B C40 C40 C CR16 0 -31.021 -16.251 -5.043 +X2B C41 C41 C CR16 0 -30.519 -17.493 -4.822 +X2B C42 C42 C CR16 0 -25.652 -14.966 -2.841 +X2B C43 C43 C CR16 0 -26.028 -14.753 -1.547 +X2B C44 C44 C CR16 0 -25.518 -13.674 -0.819 +X2B C45 C45 C CR16 0 -24.637 -12.818 -1.397 +X2B C46 C46 C CH2 0 -26.011 -19.716 -9.861 +X2B C48 C48 C C 0 -23.732 -20.620 -9.389 +X2B C49 C49 C CH1 0 -22.239 -20.636 -9.756 +X2B C50 C50 C CH2 0 -21.771 -22.035 -10.223 +X2B C53 C53 C C 0 -20.371 -19.406 -8.286 +X2B C54 C54 C CR6 0 -19.762 -18.407 -9.260 +X2B C56 C56 C CR6 0 -20.284 -22.290 -10.195 +X2B C57 C57 C CR16 0 -18.312 -23.160 -9.146 +X2B C59 C59 C CR16 0 -18.095 -22.145 -11.161 +X2B C60 C60 C CR16 0 -19.452 -21.888 -11.231 +X2B C61 C61 C CR16 0 -19.677 -22.946 -9.133 +X2B C62 C62 C CR16 0 -18.626 -17.765 -8.763 +X2B C63 C63 C CR16 0 -20.176 -18.038 -10.540 +X2B C64 C64 C CR16 0 -19.485 -17.093 -11.279 +X2B C65 C65 C CR16 0 -18.371 -16.484 -10.764 +X2B C66 C66 C CR16 0 -17.942 -16.819 -9.509 +X2B N10 N10 N NRD6 1 -26.880 -16.804 -5.190 +X2B N14 N14 N NRD6 1 -26.434 -13.961 -7.141 +X2B N23 N23 N NRD6 1 -24.373 -14.337 -4.787 +X2B N34 N34 N NRD6 1 -26.211 -16.504 -7.892 +X2B N47 N47 N NH1 0 -24.590 -19.911 -10.159 +X2B N52 N52 N NH1 0 -21.472 -20.157 -8.567 +X2B N58 N58 N NRD6 0 -17.515 -22.772 -10.140 +X2B O51 O51 O O 0 -24.087 -21.259 -8.384 +X2B O55 O55 O O 0 -19.903 -19.490 -7.144 +X2B H1 H1 H H 0 -22.242 -16.392 -5.871 +X2B H2 H2 H H 0 -24.625 -19.950 -4.105 +X2B H3 H3 H H 0 -21.136 -18.235 -5.076 +X2B H4 H4 H H 0 -22.327 -20.006 -4.196 +X2B H5 H5 H H 0 -26.836 -19.975 -4.478 +X2B H6 H6 H H 0 -29.122 -19.715 -4.418 +X2B H7 H7 H H 0 -21.225 -13.020 -9.301 +X2B H8 H8 H H 0 -23.977 -15.892 -9.133 +X2B H9 H9 H H 0 -21.669 -12.430 -7.120 +X2B H10 H10 H H 0 -22.377 -14.750 -10.310 +X2B H11 H11 H H 0 -22.333 -11.817 -5.070 +X2B H12 H12 H H 0 -22.950 -11.418 -2.890 +X2B H13 H13 H H 0 -28.710 -11.501 -8.744 +X2B H14 H14 H H 0 -26.103 -12.477 -5.886 +X2B H15 H15 H H 0 -28.479 -13.634 -9.629 +X2B H16 H16 H H 0 -27.500 -10.917 -6.839 +X2B H17 H17 H H 0 -27.792 -15.591 -10.567 +X2B H18 H18 H H 0 -27.323 -17.771 -11.188 +X2B H19 H19 H H 0 -25.484 -18.322 -7.693 +X2B H20 H20 H H 0 -28.254 -14.648 -5.540 +X2B H21 H21 H H 0 -30.517 -14.325 -5.478 +X2B H22 H22 H H 0 -31.954 -16.108 -5.016 +X2B H23 H23 H H 0 -31.103 -18.205 -4.629 +X2B H24 H24 H H 0 -25.997 -15.689 -3.302 +X2B H25 H25 H H 0 -26.641 -15.343 -1.138 +X2B H26 H26 H H 0 -25.789 -13.539 0.076 +X2B H27 H27 H H 0 -24.295 -12.095 -0.901 +X2B H28 H28 H H 0 -26.277 -20.302 -9.122 +X2B H29 H29 H H 0 -26.534 -19.977 -10.649 +X2B H30 H30 H H 0 -22.124 -20.027 -10.510 +X2B H31 H31 H H 0 -22.092 -22.173 -11.139 +X2B H32 H32 H H 0 -22.214 -22.709 -9.668 +X2B H33 H33 H H 0 -17.921 -23.606 -8.413 +X2B H34 H34 H H 0 -17.548 -21.862 -11.875 +X2B H35 H35 H H 0 -19.809 -21.441 -11.976 +X2B H36 H36 H H 0 -20.194 -23.240 -8.405 +X2B H37 H37 H H 0 -18.305 -17.975 -7.905 +X2B H38 H38 H H 0 -20.931 -18.427 -10.919 +X2B H39 H39 H H 0 -19.786 -16.864 -12.143 +X2B H40 H40 H H 0 -17.903 -15.840 -11.270 +X2B H41 H41 H H 0 -17.175 -16.406 -9.149 +X2B H42 H42 H H 0 -24.311 -19.528 -10.909 +X2B H43 H43 H H 0 -21.802 -20.427 -7.798 loop_ _chem_comp_acedrg.comp_id @@ -254,12 +253,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X2B N34 IR07 SING n 2.04 0.03 2.04 0.03 -X2B C15 IR07 SING n 2.01 0.02 2.01 0.02 -X2B N14 IR07 SING n 2.15 0.03 2.15 0.03 -X2B IR07 C03 SING n 2.01 0.02 2.01 0.02 -X2B IR07 N10 SING n 2.15 0.03 2.15 0.03 -X2B IR07 N23 SING n 2.04 0.03 2.04 0.03 +X2B N34 IR07 SINGLE n 2.04 0.03 2.04 0.03 +X2B C15 IR07 SINGLE n 2.01 0.02 2.01 0.02 +X2B N14 IR07 SINGLE n 2.15 0.03 2.15 0.03 +X2B IR07 C03 SINGLE n 2.01 0.02 2.01 0.02 +X2B IR07 N10 SINGLE n 2.15 0.03 2.15 0.03 +X2B IR07 N23 SINGLE n 2.04 0.03 2.04 0.03 X2B C59 C60 DOUBLE y 1.382 0.0100 1.382 0.0100 X2B C56 C60 SINGLE y 1.387 0.0100 1.387 0.0100 X2B C63 C64 DOUBLE y 1.385 0.0100 1.385 0.0100 @@ -383,205 +382,217 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X2B C03 C01 C04 120.096 2.08 -X2B C03 C01 H1 120.641 1.50 -X2B C04 C01 H1 119.262 1.50 -X2B C06 C02 C05 120.102 1.61 -X2B C06 C02 H2 120.124 1.50 -X2B C05 C02 H2 119.774 1.50 -X2B C01 C03 C06 120.096 3.00 -X2B C01 C04 C05 119.321 1.50 -X2B C01 C04 H3 120.606 1.50 -X2B C05 C04 H3 120.072 1.50 -X2B C04 C05 C02 120.288 1.50 -X2B C04 C05 H4 119.917 1.50 -X2B C02 C05 H4 119.795 1.50 -X2B C03 C06 C08 120.007 1.87 -X2B C03 C06 C02 120.096 2.08 -X2B C08 C06 C02 119.896 3.00 -X2B N10 C08 C06 116.684 2.16 -X2B N10 C08 C11 122.226 1.50 -X2B C06 C08 C11 121.089 3.00 -X2B C13 C09 C41 119.051 1.50 -X2B C13 C09 C12 118.794 1.50 -X2B C41 C09 C12 122.155 1.50 -X2B C08 C11 C12 119.095 1.50 -X2B C08 C11 H5 120.419 1.50 -X2B C12 C11 H5 120.486 1.50 -X2B C09 C12 C11 119.612 1.50 -X2B C09 C12 H6 120.048 1.50 -X2B C11 C12 H6 120.340 1.50 -X2B C38 C13 N10 118.527 1.50 -X2B C38 C13 C09 119.291 1.50 -X2B N10 C13 C09 122.182 1.50 -X2B C17 C15 C18 120.096 3.00 -X2B C20 C16 C19 120.288 1.50 -X2B C20 C16 H7 119.917 1.50 -X2B C19 C16 H7 119.795 1.50 -X2B C20 C17 C15 120.096 2.08 -X2B C20 C17 H8 119.262 1.50 -X2B C15 C17 H8 120.641 1.50 -X2B C19 C18 C15 120.096 2.08 -X2B C19 C18 C21 119.896 3.00 -X2B C15 C18 C21 120.007 1.87 -X2B C16 C19 C18 120.102 1.61 -X2B C16 C19 H9 119.774 1.50 -X2B C18 C19 H9 120.124 1.50 -X2B C16 C20 C17 119.321 1.50 -X2B C16 C20 H10 120.072 1.50 -X2B C17 C20 H10 120.606 1.50 -X2B C18 C21 N23 116.684 2.16 -X2B C18 C21 C24 121.089 3.00 -X2B N23 C21 C24 122.226 1.50 -X2B C26 C22 C25 118.794 1.50 -X2B C26 C22 C45 119.051 1.50 -X2B C25 C22 C45 122.155 1.50 -X2B C21 C24 C25 119.095 1.50 -X2B C21 C24 H11 120.419 1.50 -X2B C25 C24 H11 120.486 1.50 -X2B C24 C25 C22 119.612 1.50 -X2B C24 C25 H12 120.340 1.50 -X2B C22 C25 H12 120.048 1.50 -X2B N23 C26 C42 118.527 1.50 -X2B N23 C26 C22 122.182 1.50 -X2B C42 C26 C22 119.291 1.50 -X2B C30 C27 C31 119.277 1.50 -X2B C30 C27 H13 120.268 1.50 -X2B C31 C27 H13 120.455 1.50 -X2B C31 C28 N14 123.665 1.50 -X2B C31 C28 H14 118.470 1.50 -X2B N14 C28 H14 117.868 1.86 -X2B C30 C29 C32 121.334 1.50 -X2B C30 C29 N14 122.085 1.50 -X2B C32 C29 N14 116.581 1.50 -X2B C27 C30 C29 119.060 1.50 -X2B C27 C30 H15 120.573 1.50 -X2B C29 C30 H15 120.367 1.50 -X2B C27 C31 C28 118.494 1.50 -X2B C27 C31 H16 120.818 1.50 -X2B C28 C31 H16 120.683 1.50 -X2B C35 C32 C29 121.379 1.50 -X2B C35 C32 N34 121.995 1.50 -X2B C29 C32 N34 116.626 1.50 -X2B C36 C33 C46 122.157 1.50 -X2B C36 C33 C37 117.015 1.50 -X2B C46 C33 C37 120.828 1.50 -X2B C36 C35 C32 119.243 1.50 -X2B C36 C35 H17 120.391 1.50 -X2B C32 C35 H17 120.366 1.50 -X2B C35 C36 C33 120.688 1.50 -X2B C35 C36 H18 119.496 1.50 -X2B C33 C36 H18 119.815 1.50 -X2B C33 C37 N34 123.061 1.50 -X2B C33 C37 H19 118.500 1.50 -X2B N34 C37 H19 118.439 1.50 -X2B C39 C38 C13 120.245 1.50 -X2B C39 C38 H20 120.128 1.50 -X2B C13 C38 H20 119.624 1.50 -X2B C38 C39 C40 120.745 1.50 -X2B C38 C39 H21 119.546 1.50 -X2B C40 C39 H21 119.708 1.50 -X2B C39 C40 C41 120.348 1.50 -X2B C39 C40 H22 119.812 1.50 -X2B C41 C40 H22 119.842 1.50 -X2B C40 C41 C09 120.320 1.50 -X2B C40 C41 H23 119.750 1.50 -X2B C09 C41 H23 119.930 1.50 -X2B C26 C42 C43 120.245 1.50 -X2B C26 C42 H24 119.624 1.50 -X2B C43 C42 H24 120.128 1.50 -X2B C42 C43 C44 120.745 1.50 -X2B C42 C43 H25 119.546 1.50 -X2B C44 C43 H25 119.708 1.50 -X2B C43 C44 C45 120.348 1.50 -X2B C43 C44 H26 119.812 1.50 -X2B C45 C44 H26 119.842 1.50 -X2B C22 C45 C44 120.320 1.50 -X2B C22 C45 H27 119.930 1.50 -X2B C44 C45 H27 119.750 1.50 -X2B N47 C46 C33 113.441 1.50 -X2B N47 C46 H28 108.941 1.50 -X2B N47 C46 H29 108.941 1.50 -X2B C33 C46 H28 108.985 1.50 -X2B C33 C46 H29 108.985 1.50 -X2B H28 C46 H29 107.905 1.50 -X2B N47 C48 C49 116.987 2.36 -X2B N47 C48 O51 122.574 1.50 -X2B C49 C48 O51 120.438 2.59 -X2B C50 C49 C48 110.202 2.67 -X2B C50 C49 N52 109.364 3.00 -X2B C50 C49 H30 108.342 2.27 -X2B C48 C49 N52 109.358 3.00 -X2B C48 C49 H30 107.790 2.84 -X2B N52 C49 H30 109.850 1.50 -X2B C49 C50 C56 113.470 3.00 -X2B C49 C50 H31 108.697 1.50 -X2B C49 C50 H32 108.697 1.50 -X2B C56 C50 H31 108.859 1.50 -X2B C56 C50 H32 108.859 1.50 -X2B H31 C50 H32 107.843 2.16 -X2B C54 C53 N52 116.715 1.52 -X2B C54 C53 O55 120.984 1.50 -X2B N52 C53 O55 122.301 1.57 -X2B C63 C54 C53 120.478 3.00 -X2B C63 C54 C62 119.045 1.50 -X2B C53 C54 C62 120.478 3.00 -X2B C60 C56 C50 121.652 1.50 -X2B C60 C56 C61 116.697 1.50 -X2B C50 C56 C61 121.652 1.50 -X2B N58 C57 C61 123.609 1.50 -X2B N58 C57 H33 118.027 1.50 -X2B C61 C57 H33 118.365 1.50 -X2B C60 C59 N58 123.609 1.50 -X2B C60 C59 H34 118.365 1.50 -X2B N58 C59 H34 118.027 1.50 -X2B C59 C60 C56 119.668 1.50 -X2B C59 C60 H35 120.215 1.50 -X2B C56 C60 H35 120.118 1.50 -X2B C56 C61 C57 119.668 1.50 -X2B C56 C61 H36 120.118 1.50 -X2B C57 C61 H36 120.215 1.50 -X2B C54 C62 C66 120.274 1.50 -X2B C54 C62 H37 119.932 1.50 -X2B C66 C62 H37 119.794 1.50 -X2B C64 C63 C54 120.274 1.50 -X2B C64 C63 H38 119.794 1.50 -X2B C54 C63 H38 119.932 1.50 -X2B C63 C64 C65 120.238 1.50 -X2B C63 C64 H39 119.826 1.50 -X2B C65 C64 H39 119.936 1.50 -X2B C64 C65 C66 119.930 1.50 -X2B C64 C65 H40 120.035 1.50 -X2B C66 C65 H40 120.035 1.50 -X2B C65 C66 C62 120.238 1.50 -X2B C65 C66 H41 119.936 1.50 -X2B C62 C66 H41 119.826 1.50 -X2B C13 N10 C08 118.090 1.50 -X2B C29 N14 C28 117.421 1.50 -X2B C21 N23 C26 118.090 1.50 -X2B C32 N34 C37 117.997 1.50 -X2B C48 N47 C46 122.336 1.50 -X2B C48 N47 H42 119.316 3.00 -X2B C46 N47 H42 118.348 3.00 -X2B C49 N52 C53 121.544 3.00 -X2B C49 N52 H43 117.744 1.50 -X2B C53 N52 H43 120.712 3.00 -X2B C59 N58 C57 116.751 2.24 -X2B N10 IR07 N34 92.707 4.984 -X2B N10 IR07 C03 97.339 4.177 -X2B N10 IR07 N14 77.379 5.808 -X2B N10 IR07 C15 172.9 3.317 -X2B N10 IR07 N23 92.707 4.984 -X2B N34 IR07 C03 87.516 7.246 -X2B N34 IR07 N14 92.707 4.984 -X2B N34 IR07 C15 87.516 7.246 -X2B N34 IR07 N23 172.638 2.235 -X2B C03 IR07 N14 172.9 3.317 -X2B C03 IR07 C15 88.152 2.823 -X2B C03 IR07 N23 87.516 7.246 -X2B N14 IR07 C15 97.339 4.177 -X2B N14 IR07 N23 92.707 4.984 -X2B C15 IR07 N23 87.516 7.246 +X2B IR07 N34 C32 121.0015 5.0 +X2B IR07 N34 C37 121.0015 5.0 +X2B IR07 C15 C17 119.9520 5.0 +X2B IR07 C15 C18 119.9520 5.0 +X2B IR07 N14 C29 121.2895 5.0 +X2B IR07 N14 C28 121.2895 5.0 +X2B IR07 C03 C01 119.9520 5.0 +X2B IR07 C03 C06 119.9520 5.0 +X2B IR07 N10 C13 120.9550 5.0 +X2B IR07 N10 C08 120.9550 5.0 +X2B IR07 N23 C21 120.9550 5.0 +X2B IR07 N23 C26 120.9550 5.0 +X2B C03 C01 C04 120.096 2.08 +X2B C03 C01 H1 120.641 1.50 +X2B C04 C01 H1 119.262 1.50 +X2B C06 C02 C05 120.102 1.61 +X2B C06 C02 H2 120.124 1.50 +X2B C05 C02 H2 119.774 1.50 +X2B C01 C03 C06 120.096 3.00 +X2B C01 C04 C05 119.321 1.50 +X2B C01 C04 H3 120.606 1.50 +X2B C05 C04 H3 120.072 1.50 +X2B C04 C05 C02 120.288 1.50 +X2B C04 C05 H4 119.917 1.50 +X2B C02 C05 H4 119.795 1.50 +X2B C03 C06 C08 120.007 1.87 +X2B C03 C06 C02 120.096 2.08 +X2B C08 C06 C02 119.896 3.00 +X2B N10 C08 C06 116.684 2.16 +X2B N10 C08 C11 122.226 1.50 +X2B C06 C08 C11 121.089 3.00 +X2B C13 C09 C41 119.051 1.50 +X2B C13 C09 C12 118.794 1.50 +X2B C41 C09 C12 122.155 1.50 +X2B C08 C11 C12 119.095 1.50 +X2B C08 C11 H5 120.419 1.50 +X2B C12 C11 H5 120.486 1.50 +X2B C09 C12 C11 119.612 1.50 +X2B C09 C12 H6 120.048 1.50 +X2B C11 C12 H6 120.340 1.50 +X2B C38 C13 N10 118.527 1.50 +X2B C38 C13 C09 119.291 1.50 +X2B N10 C13 C09 122.182 1.50 +X2B C17 C15 C18 120.096 3.00 +X2B C20 C16 C19 120.288 1.50 +X2B C20 C16 H7 119.917 1.50 +X2B C19 C16 H7 119.795 1.50 +X2B C20 C17 C15 120.096 2.08 +X2B C20 C17 H8 119.262 1.50 +X2B C15 C17 H8 120.641 1.50 +X2B C19 C18 C15 120.096 2.08 +X2B C19 C18 C21 119.896 3.00 +X2B C15 C18 C21 120.007 1.87 +X2B C16 C19 C18 120.102 1.61 +X2B C16 C19 H9 119.774 1.50 +X2B C18 C19 H9 120.124 1.50 +X2B C16 C20 C17 119.321 1.50 +X2B C16 C20 H10 120.072 1.50 +X2B C17 C20 H10 120.606 1.50 +X2B C18 C21 N23 116.684 2.16 +X2B C18 C21 C24 121.089 3.00 +X2B N23 C21 C24 122.226 1.50 +X2B C26 C22 C25 118.794 1.50 +X2B C26 C22 C45 119.051 1.50 +X2B C25 C22 C45 122.155 1.50 +X2B C21 C24 C25 119.095 1.50 +X2B C21 C24 H11 120.419 1.50 +X2B C25 C24 H11 120.486 1.50 +X2B C24 C25 C22 119.612 1.50 +X2B C24 C25 H12 120.340 1.50 +X2B C22 C25 H12 120.048 1.50 +X2B N23 C26 C42 118.527 1.50 +X2B N23 C26 C22 122.182 1.50 +X2B C42 C26 C22 119.291 1.50 +X2B C30 C27 C31 119.277 1.50 +X2B C30 C27 H13 120.268 1.50 +X2B C31 C27 H13 120.455 1.50 +X2B C31 C28 N14 123.665 1.50 +X2B C31 C28 H14 118.470 1.50 +X2B N14 C28 H14 117.868 1.86 +X2B C30 C29 C32 121.334 1.50 +X2B C30 C29 N14 122.085 1.50 +X2B C32 C29 N14 116.581 1.50 +X2B C27 C30 C29 119.060 1.50 +X2B C27 C30 H15 120.573 1.50 +X2B C29 C30 H15 120.367 1.50 +X2B C27 C31 C28 118.494 1.50 +X2B C27 C31 H16 120.818 1.50 +X2B C28 C31 H16 120.683 1.50 +X2B C35 C32 C29 121.379 1.50 +X2B C35 C32 N34 121.995 1.50 +X2B C29 C32 N34 116.626 1.50 +X2B C36 C33 C46 122.157 1.50 +X2B C36 C33 C37 117.015 1.50 +X2B C46 C33 C37 120.828 1.50 +X2B C36 C35 C32 119.243 1.50 +X2B C36 C35 H17 120.391 1.50 +X2B C32 C35 H17 120.366 1.50 +X2B C35 C36 C33 120.688 1.50 +X2B C35 C36 H18 119.496 1.50 +X2B C33 C36 H18 119.815 1.50 +X2B C33 C37 N34 123.061 1.50 +X2B C33 C37 H19 118.500 1.50 +X2B N34 C37 H19 118.439 1.50 +X2B C39 C38 C13 120.245 1.50 +X2B C39 C38 H20 120.128 1.50 +X2B C13 C38 H20 119.624 1.50 +X2B C38 C39 C40 120.745 1.50 +X2B C38 C39 H21 119.546 1.50 +X2B C40 C39 H21 119.708 1.50 +X2B C39 C40 C41 120.348 1.50 +X2B C39 C40 H22 119.812 1.50 +X2B C41 C40 H22 119.842 1.50 +X2B C40 C41 C09 120.320 1.50 +X2B C40 C41 H23 119.750 1.50 +X2B C09 C41 H23 119.930 1.50 +X2B C26 C42 C43 120.245 1.50 +X2B C26 C42 H24 119.624 1.50 +X2B C43 C42 H24 120.128 1.50 +X2B C42 C43 C44 120.745 1.50 +X2B C42 C43 H25 119.546 1.50 +X2B C44 C43 H25 119.708 1.50 +X2B C43 C44 C45 120.348 1.50 +X2B C43 C44 H26 119.812 1.50 +X2B C45 C44 H26 119.842 1.50 +X2B C22 C45 C44 120.320 1.50 +X2B C22 C45 H27 119.930 1.50 +X2B C44 C45 H27 119.750 1.50 +X2B N47 C46 C33 113.441 1.50 +X2B N47 C46 H28 108.941 1.50 +X2B N47 C46 H29 108.941 1.50 +X2B C33 C46 H28 108.985 1.50 +X2B C33 C46 H29 108.985 1.50 +X2B H28 C46 H29 107.905 1.50 +X2B N47 C48 C49 116.987 2.36 +X2B N47 C48 O51 122.574 1.50 +X2B C49 C48 O51 120.438 2.59 +X2B C50 C49 C48 110.202 2.67 +X2B C50 C49 N52 109.364 3.00 +X2B C50 C49 H30 108.342 2.27 +X2B C48 C49 N52 109.358 3.00 +X2B C48 C49 H30 107.790 2.84 +X2B N52 C49 H30 109.850 1.50 +X2B C49 C50 C56 113.470 3.00 +X2B C49 C50 H31 108.697 1.50 +X2B C49 C50 H32 108.697 1.50 +X2B C56 C50 H31 108.859 1.50 +X2B C56 C50 H32 108.859 1.50 +X2B H31 C50 H32 107.843 2.16 +X2B C54 C53 N52 116.715 1.52 +X2B C54 C53 O55 120.984 1.50 +X2B N52 C53 O55 122.301 1.57 +X2B C63 C54 C53 120.478 3.00 +X2B C63 C54 C62 119.045 1.50 +X2B C53 C54 C62 120.478 3.00 +X2B C60 C56 C50 121.652 1.50 +X2B C60 C56 C61 116.697 1.50 +X2B C50 C56 C61 121.652 1.50 +X2B N58 C57 C61 123.609 1.50 +X2B N58 C57 H33 118.027 1.50 +X2B C61 C57 H33 118.365 1.50 +X2B C60 C59 N58 123.609 1.50 +X2B C60 C59 H34 118.365 1.50 +X2B N58 C59 H34 118.027 1.50 +X2B C59 C60 C56 119.668 1.50 +X2B C59 C60 H35 120.215 1.50 +X2B C56 C60 H35 120.118 1.50 +X2B C56 C61 C57 119.668 1.50 +X2B C56 C61 H36 120.118 1.50 +X2B C57 C61 H36 120.215 1.50 +X2B C54 C62 C66 120.274 1.50 +X2B C54 C62 H37 119.932 1.50 +X2B C66 C62 H37 119.794 1.50 +X2B C64 C63 C54 120.274 1.50 +X2B C64 C63 H38 119.794 1.50 +X2B C54 C63 H38 119.932 1.50 +X2B C63 C64 C65 120.238 1.50 +X2B C63 C64 H39 119.826 1.50 +X2B C65 C64 H39 119.936 1.50 +X2B C64 C65 C66 119.930 1.50 +X2B C64 C65 H40 120.035 1.50 +X2B C66 C65 H40 120.035 1.50 +X2B C65 C66 C62 120.238 1.50 +X2B C65 C66 H41 119.936 1.50 +X2B C62 C66 H41 119.826 1.50 +X2B C13 N10 C08 118.090 1.50 +X2B C29 N14 C28 117.421 1.50 +X2B C21 N23 C26 118.090 1.50 +X2B C32 N34 C37 117.997 1.50 +X2B C48 N47 C46 122.336 1.50 +X2B C48 N47 H42 119.316 3.00 +X2B C46 N47 H42 118.348 3.00 +X2B C49 N52 C53 121.544 3.00 +X2B C49 N52 H43 117.744 1.50 +X2B C53 N52 H43 120.712 3.00 +X2B C59 N58 C57 116.751 2.24 +X2B N10 IR07 N34 92.71 4.98 +X2B N10 IR07 C03 97.34 4.18 +X2B N10 IR07 N14 77.38 5.81 +X2B N10 IR07 C15 172.9 3.32 +X2B N10 IR07 N23 92.71 4.98 +X2B N34 IR07 C03 87.52 7.25 +X2B N34 IR07 N14 92.71 4.98 +X2B N34 IR07 C15 87.52 7.25 +X2B N34 IR07 N23 172.64 2.23 +X2B C03 IR07 N14 172.9 3.32 +X2B C03 IR07 C15 88.15 2.82 +X2B C03 IR07 N23 87.52 7.25 +X2B N14 IR07 C15 97.34 4.18 +X2B N14 IR07 N23 92.71 4.98 +X2B C15 IR07 N23 87.52 7.25 loop_ _chem_comp_tor.comp_id @@ -593,126 +604,76 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X2B const_sp2_sp2_1 C04 C01 C03 C06 0.000 0.0 1 -X2B const_205 C03 C01 C04 C05 0.000 0.0 1 -X2B const_208 H1 C01 C04 H3 0.000 0.0 1 -X2B const_33 C09 C13 C38 C39 0.000 0.0 1 -X2B const_36 N10 C13 C38 H20 0.000 0.0 1 -X2B const_19 C09 C13 N10 C08 0.000 0.0 1 -X2B const_49 C18 C15 C17 C20 0.000 0.0 1 -X2B const_199 C17 C15 C18 C19 0.000 0.0 1 -X2B const_59 C20 C16 C19 C18 0.000 0.0 1 -X2B const_62 H7 C16 C19 H9 0.000 0.0 1 -X2B const_55 C19 C16 C20 C17 0.000 0.0 1 -X2B const_58 H7 C16 C20 H10 0.000 0.0 1 -X2B const_51 C15 C17 C20 C16 0.000 0.0 1 -X2B const_54 H8 C17 C20 H10 0.000 0.0 1 -X2B const_63 C15 C18 C19 C16 0.000 0.0 1 -X2B const_66 C21 C18 C19 H9 0.000 0.0 1 -X2B sp2_sp2_201 C19 C18 C21 C24 180.000 5.0 2 -X2B sp2_sp2_204 C15 C18 C21 N23 180.000 5.0 2 -X2B const_209 N23 C21 C24 C25 0.000 0.0 1 -X2B const_212 C18 C21 C24 H11 0.000 0.0 1 -X2B const_67 C24 C21 N23 C26 0.000 0.0 1 -X2B const_75 C26 C22 C25 C24 0.000 0.0 1 -X2B const_78 C45 C22 C25 H12 0.000 0.0 1 -X2B const_71 C25 C22 C26 N23 0.000 0.0 1 -X2B const_74 C45 C22 C26 C42 0.000 0.0 1 -X2B const_225 C26 C22 C45 C44 0.000 0.0 1 -X2B const_228 C25 C22 C45 H27 0.000 0.0 1 -X2B const_79 C21 C24 C25 C22 0.000 0.0 1 -X2B const_82 H11 C24 C25 H12 0.000 0.0 1 -X2B const_sp2_sp2_9 C06 C02 C05 C04 0.000 0.0 1 -X2B const_12 H2 C02 C05 H4 0.000 0.0 1 -X2B const_sp2_sp2_5 C05 C02 C06 C03 0.000 0.0 1 -X2B const_sp2_sp2_8 H2 C02 C06 C08 0.000 0.0 1 -X2B const_83 C22 C26 C42 C43 0.000 0.0 1 -X2B const_86 N23 C26 C42 H24 0.000 0.0 1 -X2B const_69 C22 C26 N23 C21 0.000 0.0 1 -X2B const_99 C31 C27 C30 C29 0.000 0.0 1 -X2B const_102 H13 C27 C30 H15 0.000 0.0 1 -X2B const_195 C30 C27 C31 C28 0.000 0.0 1 -X2B const_198 H13 C27 C31 H16 0.000 0.0 1 -X2B const_111 N14 C28 C31 C27 0.000 0.0 1 -X2B const_114 H14 C28 C31 H16 0.000 0.0 1 -X2B const_109 C31 C28 N14 C29 0.000 0.0 1 -X2B const_103 N14 C29 C30 C27 0.000 0.0 1 -X2B const_106 C32 C29 C30 H15 0.000 0.0 1 -X2B sp2_sp2_189 C30 C29 C32 C35 180.000 5.0 2 -X2B sp2_sp2_192 N14 C29 C32 N34 180.000 5.0 2 -X2B const_107 C30 C29 N14 C28 0.000 0.0 1 -X2B const_115 N34 C32 C35 C36 0.000 0.0 1 -X2B const_118 C29 C32 C35 H17 0.000 0.0 1 -X2B const_193 C35 C32 N34 C37 0.000 0.0 1 -X2B const_123 C37 C33 C36 C35 0.000 0.0 1 -X2B const_126 C46 C33 C36 H18 0.000 0.0 1 -X2B const_127 C36 C33 C37 N34 0.000 0.0 1 -X2B const_130 C46 C33 C37 H19 0.000 0.0 1 -X2B sp2_sp3_26 C36 C33 C46 N47 -90.000 20.0 6 -X2B const_119 C32 C35 C36 C33 0.000 0.0 1 -X2B const_122 H17 C35 C36 H18 0.000 0.0 1 -X2B const_sp2_sp2_3 C01 C03 C06 C02 0.000 0.0 1 -X2B const_131 C33 C37 N34 C32 0.000 0.0 1 -X2B const_37 C13 C38 C39 C40 0.000 0.0 1 -X2B const_40 H20 C38 C39 H21 0.000 0.0 1 -X2B const_41 C38 C39 C40 C41 0.000 0.0 1 -X2B const_44 H21 C39 C40 H22 0.000 0.0 1 -X2B const_45 C39 C40 C41 C09 0.000 0.0 1 -X2B const_48 H22 C40 C41 H23 0.000 0.0 1 -X2B const_87 C26 C42 C43 C44 0.000 0.0 1 -X2B const_90 H24 C42 C43 H25 0.000 0.0 1 -X2B const_91 C42 C43 C44 C45 0.000 0.0 1 -X2B const_94 H25 C43 C44 H26 0.000 0.0 1 -X2B const_95 C43 C44 C45 C22 0.000 0.0 1 -X2B const_98 H26 C44 C45 H27 0.000 0.0 1 -X2B const_13 C01 C04 C05 C02 0.000 0.0 1 -X2B const_16 H3 C04 C05 H4 0.000 0.0 1 -X2B sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 -X2B sp2_sp3_13 N47 C48 C49 C50 0.000 20.0 6 -X2B sp2_sp2_169 C49 C48 N47 C46 180.000 5.0 2 -X2B sp2_sp2_172 O51 C48 N47 H42 180.000 5.0 2 -X2B sp3_sp3_1 C48 C49 C50 C56 180.000 10.0 3 -X2B sp2_sp3_19 C53 N52 C49 C50 0.000 20.0 6 -X2B sp2_sp3_8 C60 C56 C50 C49 -90.000 20.0 6 -X2B sp2_sp2_177 N52 C53 C54 C63 180.000 5.0 2 -X2B sp2_sp2_180 O55 C53 C54 C62 180.000 5.0 2 -X2B sp2_sp2_185 C54 C53 N52 C49 180.000 5.0 2 -X2B sp2_sp2_188 O55 C53 N52 H43 180.000 5.0 2 -X2B const_181 C63 C54 C62 C66 0.000 0.0 1 -X2B const_184 C53 C54 C62 H37 0.000 0.0 1 -X2B const_133 C62 C54 C63 C64 0.000 0.0 1 -X2B const_136 C53 C54 C63 H38 0.000 0.0 1 -X2B const_153 C61 C56 C60 C59 0.000 0.0 1 -X2B const_156 C50 C56 C60 H35 0.000 0.0 1 -X2B const_173 C60 C56 C61 C57 0.000 0.0 1 -X2B const_176 C50 C56 C61 H36 0.000 0.0 1 -X2B const_165 N58 C57 C61 C56 0.000 0.0 1 -X2B const_168 H33 C57 C61 H36 0.000 0.0 1 -X2B const_163 C61 C57 N58 C59 0.000 0.0 1 -X2B const_157 N58 C59 C60 C56 0.000 0.0 1 -X2B const_160 H34 C59 C60 H35 0.000 0.0 1 -X2B const_161 C60 C59 N58 C57 0.000 0.0 1 -X2B const_149 C54 C62 C66 C65 0.000 0.0 1 -X2B const_152 H37 C62 C66 H41 0.000 0.0 1 -X2B const_137 C54 C63 C64 C65 0.000 0.0 1 -X2B const_140 H38 C63 C64 H39 0.000 0.0 1 -X2B const_141 C63 C64 C65 C66 0.000 0.0 1 -X2B const_144 H39 C64 C65 H40 0.000 0.0 1 -X2B const_145 C64 C65 C66 C62 0.000 0.0 1 -X2B const_148 H40 C65 C66 H41 0.000 0.0 1 -X2B sp2_sp2_213 C02 C06 C08 C11 180.000 5.0 2 -X2B sp2_sp2_216 C03 C06 C08 N10 180.000 5.0 2 -X2B const_17 C11 C08 N10 C13 0.000 0.0 1 -X2B const_217 N10 C08 C11 C12 0.000 0.0 1 -X2B const_220 C06 C08 C11 H5 0.000 0.0 1 -X2B const_21 C41 C09 C13 C38 0.000 0.0 1 -X2B const_24 C12 C09 C13 N10 0.000 0.0 1 -X2B const_221 C13 C09 C41 C40 0.000 0.0 1 -X2B const_224 C12 C09 C41 H23 0.000 0.0 1 -X2B const_25 C13 C09 C12 C11 0.000 0.0 1 -X2B const_28 C41 C09 C12 H6 0.000 0.0 1 -X2B const_29 C08 C11 C12 C09 0.000 0.0 1 -X2B const_32 H5 C11 C12 H6 0.000 0.0 1 +X2B const_0 C04 C01 C03 C06 0.000 0.0 1 +X2B const_1 C03 C01 C04 C05 0.000 0.0 1 +X2B const_2 N10 C13 C38 C39 180.000 0.0 1 +X2B const_3 C38 C13 N10 C08 180.000 0.0 1 +X2B const_4 C18 C15 C17 C20 0.000 0.0 1 +X2B const_5 C17 C15 C18 C19 0.000 0.0 1 +X2B const_6 C20 C16 C19 C18 0.000 0.0 1 +X2B const_7 C19 C16 C20 C17 0.000 0.0 1 +X2B const_8 C15 C17 C20 C16 0.000 0.0 1 +X2B const_9 C15 C18 C19 C16 0.000 0.0 1 +X2B sp2_sp2_1 C19 C18 C21 N23 0.000 5.0 2 +X2B const_10 C18 C21 C24 C25 180.000 0.0 1 +X2B const_11 C18 C21 N23 C26 180.000 0.0 1 +X2B const_12 C26 C22 C25 C24 0.000 0.0 1 +X2B const_13 C25 C22 C26 N23 0.000 0.0 1 +X2B const_14 C26 C22 C45 C44 0.000 0.0 1 +X2B const_15 C21 C24 C25 C22 0.000 0.0 1 +X2B const_16 C06 C02 C05 C04 0.000 0.0 1 +X2B const_17 C05 C02 C06 C03 0.000 0.0 1 +X2B const_18 N23 C26 C42 C43 180.000 0.0 1 +X2B const_19 C42 C26 N23 C21 180.000 0.0 1 +X2B const_20 C31 C27 C30 C29 0.000 0.0 1 +X2B const_21 C30 C27 C31 C28 0.000 0.0 1 +X2B const_22 N14 C28 C31 C27 0.000 0.0 1 +X2B const_23 C31 C28 N14 C29 0.000 0.0 1 +X2B const_24 C32 C29 C30 C27 180.000 0.0 1 +X2B sp2_sp2_2 C30 C29 C32 C35 180.000 5.0 2 +X2B const_25 C30 C29 N14 C28 0.000 0.0 1 +X2B const_26 C29 C32 C35 C36 180.000 0.0 1 +X2B const_27 C35 C32 N34 C37 0.000 0.0 1 +X2B const_28 C46 C33 C36 C35 180.000 0.0 1 +X2B const_29 C46 C33 C37 N34 180.000 0.0 1 +X2B sp2_sp3_1 C36 C33 C46 N47 -90.000 20.0 6 +X2B const_30 C32 C35 C36 C33 0.000 0.0 1 +X2B const_31 C01 C03 C06 C08 180.000 0.0 1 +X2B const_32 C33 C37 N34 C32 0.000 0.0 1 +X2B const_33 C13 C38 C39 C40 0.000 0.0 1 +X2B const_34 C38 C39 C40 C41 0.000 0.0 1 +X2B const_35 C39 C40 C41 C09 0.000 0.0 1 +X2B const_36 C26 C42 C43 C44 0.000 0.0 1 +X2B const_37 C42 C43 C44 C45 0.000 0.0 1 +X2B const_38 C43 C44 C45 C22 0.000 0.0 1 +X2B const_39 C01 C04 C05 C02 0.000 0.0 1 +X2B sp2_sp3_2 C48 N47 C46 C33 120.000 20.0 6 +X2B sp2_sp3_3 N47 C48 C49 C50 0.000 20.0 6 +X2B sp2_sp2_3 C49 C48 N47 C46 180.000 5.0 2 +X2B sp3_sp3_1 C48 C49 C50 C56 180.000 10.0 3 +X2B sp2_sp3_4 C53 N52 C49 C50 0.000 20.0 6 +X2B sp2_sp3_5 C60 C56 C50 C49 -90.000 20.0 6 +X2B sp2_sp2_4 N52 C53 C54 C63 180.000 5.0 2 +X2B sp2_sp2_5 O55 C53 N52 C49 0.000 5.0 2 +X2B const_40 C53 C54 C62 C66 180.000 0.0 1 +X2B const_41 C53 C54 C63 C64 180.000 0.0 1 +X2B const_42 C50 C56 C60 C59 180.000 0.0 1 +X2B const_43 C50 C56 C61 C57 180.000 0.0 1 +X2B const_44 N58 C57 C61 C56 0.000 0.0 1 +X2B const_45 C61 C57 N58 C59 0.000 0.0 1 +X2B const_46 N58 C59 C60 C56 0.000 0.0 1 +X2B const_47 C60 C59 N58 C57 0.000 0.0 1 +X2B const_48 C54 C62 C66 C65 0.000 0.0 1 +X2B const_49 C54 C63 C64 C65 0.000 0.0 1 +X2B const_50 C63 C64 C65 C66 0.000 0.0 1 +X2B const_51 C64 C65 C66 C62 0.000 0.0 1 +X2B sp2_sp2_6 C03 C06 C08 N10 180.000 5.0 2 +X2B const_52 C06 C08 N10 C13 180.000 0.0 1 +X2B const_53 N10 C08 C11 C12 0.000 0.0 1 +X2B const_54 C41 C09 C13 C38 0.000 0.0 1 +X2B const_55 C13 C09 C41 C40 0.000 0.0 1 +X2B const_56 C13 C09 C12 C11 0.000 0.0 1 +X2B const_57 C08 C11 C12 C09 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -729,135 +690,159 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X2B plan-1 C01 0.020 -X2B plan-1 C02 0.020 -X2B plan-1 C03 0.020 -X2B plan-1 C04 0.020 -X2B plan-1 C05 0.020 -X2B plan-1 C06 0.020 -X2B plan-1 C08 0.020 -X2B plan-1 H1 0.020 -X2B plan-1 H2 0.020 -X2B plan-1 H3 0.020 -X2B plan-1 H4 0.020 -X2B plan-2 C09 0.020 -X2B plan-2 C12 0.020 -X2B plan-2 C13 0.020 -X2B plan-2 C38 0.020 -X2B plan-2 C39 0.020 -X2B plan-2 C40 0.020 -X2B plan-2 C41 0.020 -X2B plan-2 H20 0.020 -X2B plan-2 H21 0.020 -X2B plan-2 H22 0.020 -X2B plan-2 H23 0.020 -X2B plan-2 N10 0.020 -X2B plan-3 C06 0.020 -X2B plan-3 C08 0.020 -X2B plan-3 C09 0.020 -X2B plan-3 C11 0.020 -X2B plan-3 C12 0.020 -X2B plan-3 C13 0.020 -X2B plan-3 C38 0.020 -X2B plan-3 C41 0.020 -X2B plan-3 H5 0.020 -X2B plan-3 H6 0.020 -X2B plan-3 N10 0.020 -X2B plan-4 C15 0.020 -X2B plan-4 C16 0.020 -X2B plan-4 C17 0.020 -X2B plan-4 C18 0.020 -X2B plan-4 C19 0.020 -X2B plan-4 C20 0.020 -X2B plan-4 C21 0.020 -X2B plan-4 H10 0.020 -X2B plan-4 H7 0.020 -X2B plan-4 H8 0.020 -X2B plan-4 H9 0.020 -X2B plan-5 C18 0.020 -X2B plan-5 C21 0.020 -X2B plan-5 C22 0.020 -X2B plan-5 C24 0.020 -X2B plan-5 C25 0.020 -X2B plan-5 C26 0.020 -X2B plan-5 C42 0.020 -X2B plan-5 C45 0.020 -X2B plan-5 H11 0.020 -X2B plan-5 H12 0.020 -X2B plan-5 N23 0.020 -X2B plan-6 C22 0.020 -X2B plan-6 C25 0.020 -X2B plan-6 C26 0.020 -X2B plan-6 C42 0.020 -X2B plan-6 C43 0.020 -X2B plan-6 C44 0.020 -X2B plan-6 C45 0.020 -X2B plan-6 H24 0.020 -X2B plan-6 H25 0.020 -X2B plan-6 H26 0.020 -X2B plan-6 H27 0.020 -X2B plan-6 N23 0.020 -X2B plan-7 C27 0.020 -X2B plan-7 C28 0.020 -X2B plan-7 C29 0.020 -X2B plan-7 C30 0.020 -X2B plan-7 C31 0.020 -X2B plan-7 C32 0.020 -X2B plan-7 H13 0.020 -X2B plan-7 H14 0.020 -X2B plan-7 H15 0.020 -X2B plan-7 H16 0.020 -X2B plan-7 N14 0.020 -X2B plan-8 C29 0.020 -X2B plan-8 C32 0.020 -X2B plan-8 C33 0.020 -X2B plan-8 C35 0.020 -X2B plan-8 C36 0.020 -X2B plan-8 C37 0.020 -X2B plan-8 C46 0.020 -X2B plan-8 H17 0.020 -X2B plan-8 H18 0.020 -X2B plan-8 H19 0.020 -X2B plan-8 N34 0.020 -X2B plan-9 C53 0.020 -X2B plan-9 C54 0.020 -X2B plan-9 C62 0.020 -X2B plan-9 C63 0.020 -X2B plan-9 C64 0.020 -X2B plan-9 C65 0.020 -X2B plan-9 C66 0.020 -X2B plan-9 H37 0.020 -X2B plan-9 H38 0.020 -X2B plan-9 H39 0.020 -X2B plan-9 H40 0.020 -X2B plan-9 H41 0.020 -X2B plan-10 C50 0.020 -X2B plan-10 C56 0.020 -X2B plan-10 C57 0.020 -X2B plan-10 C59 0.020 -X2B plan-10 C60 0.020 -X2B plan-10 C61 0.020 -X2B plan-10 H33 0.020 -X2B plan-10 H34 0.020 -X2B plan-10 H35 0.020 -X2B plan-10 H36 0.020 -X2B plan-10 N58 0.020 -X2B plan-11 C48 0.020 -X2B plan-11 C49 0.020 -X2B plan-11 N47 0.020 -X2B plan-11 O51 0.020 -X2B plan-12 C53 0.020 -X2B plan-12 C54 0.020 -X2B plan-12 N52 0.020 -X2B plan-12 O55 0.020 -X2B plan-13 C46 0.020 -X2B plan-13 C48 0.020 -X2B plan-13 H42 0.020 -X2B plan-13 N47 0.020 -X2B plan-14 C49 0.020 -X2B plan-14 C53 0.020 -X2B plan-14 H43 0.020 -X2B plan-14 N52 0.020 +X2B plan-15 IR07 0.060 +X2B plan-15 N34 0.060 +X2B plan-15 C32 0.060 +X2B plan-15 C37 0.060 +X2B plan-16 IR07 0.060 +X2B plan-16 C15 0.060 +X2B plan-16 C17 0.060 +X2B plan-16 C18 0.060 +X2B plan-17 IR07 0.060 +X2B plan-17 N14 0.060 +X2B plan-17 C29 0.060 +X2B plan-17 C28 0.060 +X2B plan-18 IR07 0.060 +X2B plan-18 C03 0.060 +X2B plan-18 C01 0.060 +X2B plan-18 C06 0.060 +X2B plan-19 IR07 0.060 +X2B plan-19 N10 0.060 +X2B plan-19 C13 0.060 +X2B plan-19 C08 0.060 +X2B plan-20 IR07 0.060 +X2B plan-20 N23 0.060 +X2B plan-20 C21 0.060 +X2B plan-20 C26 0.060 +X2B plan-1 C01 0.020 +X2B plan-1 C02 0.020 +X2B plan-1 C03 0.020 +X2B plan-1 C04 0.020 +X2B plan-1 C05 0.020 +X2B plan-1 C06 0.020 +X2B plan-1 C08 0.020 +X2B plan-1 H1 0.020 +X2B plan-1 H2 0.020 +X2B plan-1 H3 0.020 +X2B plan-1 H4 0.020 +X2B plan-2 C09 0.020 +X2B plan-2 C12 0.020 +X2B plan-2 C13 0.020 +X2B plan-2 C38 0.020 +X2B plan-2 C39 0.020 +X2B plan-2 C40 0.020 +X2B plan-2 C41 0.020 +X2B plan-2 H20 0.020 +X2B plan-2 H21 0.020 +X2B plan-2 H22 0.020 +X2B plan-2 H23 0.020 +X2B plan-2 N10 0.020 +X2B plan-3 C06 0.020 +X2B plan-3 C08 0.020 +X2B plan-3 C09 0.020 +X2B plan-3 C11 0.020 +X2B plan-3 C12 0.020 +X2B plan-3 C13 0.020 +X2B plan-3 C38 0.020 +X2B plan-3 C41 0.020 +X2B plan-3 H5 0.020 +X2B plan-3 H6 0.020 +X2B plan-3 N10 0.020 +X2B plan-4 C15 0.020 +X2B plan-4 C16 0.020 +X2B plan-4 C17 0.020 +X2B plan-4 C18 0.020 +X2B plan-4 C19 0.020 +X2B plan-4 C20 0.020 +X2B plan-4 C21 0.020 +X2B plan-4 H10 0.020 +X2B plan-4 H7 0.020 +X2B plan-4 H8 0.020 +X2B plan-4 H9 0.020 +X2B plan-5 C18 0.020 +X2B plan-5 C21 0.020 +X2B plan-5 C22 0.020 +X2B plan-5 C24 0.020 +X2B plan-5 C25 0.020 +X2B plan-5 C26 0.020 +X2B plan-5 C42 0.020 +X2B plan-5 C45 0.020 +X2B plan-5 H11 0.020 +X2B plan-5 H12 0.020 +X2B plan-5 N23 0.020 +X2B plan-6 C22 0.020 +X2B plan-6 C25 0.020 +X2B plan-6 C26 0.020 +X2B plan-6 C42 0.020 +X2B plan-6 C43 0.020 +X2B plan-6 C44 0.020 +X2B plan-6 C45 0.020 +X2B plan-6 H24 0.020 +X2B plan-6 H25 0.020 +X2B plan-6 H26 0.020 +X2B plan-6 H27 0.020 +X2B plan-6 N23 0.020 +X2B plan-7 C27 0.020 +X2B plan-7 C28 0.020 +X2B plan-7 C29 0.020 +X2B plan-7 C30 0.020 +X2B plan-7 C31 0.020 +X2B plan-7 C32 0.020 +X2B plan-7 H13 0.020 +X2B plan-7 H14 0.020 +X2B plan-7 H15 0.020 +X2B plan-7 H16 0.020 +X2B plan-7 N14 0.020 +X2B plan-8 C29 0.020 +X2B plan-8 C32 0.020 +X2B plan-8 C33 0.020 +X2B plan-8 C35 0.020 +X2B plan-8 C36 0.020 +X2B plan-8 C37 0.020 +X2B plan-8 C46 0.020 +X2B plan-8 H17 0.020 +X2B plan-8 H18 0.020 +X2B plan-8 H19 0.020 +X2B plan-8 N34 0.020 +X2B plan-9 C53 0.020 +X2B plan-9 C54 0.020 +X2B plan-9 C62 0.020 +X2B plan-9 C63 0.020 +X2B plan-9 C64 0.020 +X2B plan-9 C65 0.020 +X2B plan-9 C66 0.020 +X2B plan-9 H37 0.020 +X2B plan-9 H38 0.020 +X2B plan-9 H39 0.020 +X2B plan-9 H40 0.020 +X2B plan-9 H41 0.020 +X2B plan-10 C50 0.020 +X2B plan-10 C56 0.020 +X2B plan-10 C57 0.020 +X2B plan-10 C59 0.020 +X2B plan-10 C60 0.020 +X2B plan-10 C61 0.020 +X2B plan-10 H33 0.020 +X2B plan-10 H34 0.020 +X2B plan-10 H35 0.020 +X2B plan-10 H36 0.020 +X2B plan-10 N58 0.020 +X2B plan-11 C48 0.020 +X2B plan-11 C49 0.020 +X2B plan-11 N47 0.020 +X2B plan-11 O51 0.020 +X2B plan-12 C53 0.020 +X2B plan-12 C54 0.020 +X2B plan-12 N52 0.020 +X2B plan-12 O55 0.020 +X2B plan-13 C46 0.020 +X2B plan-13 C48 0.020 +X2B plan-13 H42 0.020 +X2B plan-13 N47 0.020 +X2B plan-14 C49 0.020 +X2B plan-14 C53 0.020 +X2B plan-14 H43 0.020 +X2B plan-14 N52 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -930,14 +915,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X2B acedrg 290 "dictionary generator" -X2B acedrg_database 12 "data source" -X2B rdkit 2019.09.1 "Chemoinformatics tool" -X2B servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X2B servalcat 0.4.62 'optimization tool' +X2B acedrg 311 'dictionary generator' +X2B 'acedrg_database' 12 'data source' +X2B rdkit 2019.09.1 'Chemoinformatics tool' +X2B servalcat 0.4.93 'optimization tool' +X2B metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X2Q.cif b/x/X2Q.cif index 93aecd3180..b8bf7b1baa 100644 --- a/x/X2Q.cif +++ b/x/X2Q.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X2Q X2Q . NON-POLYMER 100 62 . data_comp_X2Q - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,114 +20,114 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X2Q IR50 IR50 IR IR 2.00 -11.531 -33.405 -8.507 -X2Q C05 C05 C CR6 0 -12.693 -35.069 -6.689 -X2Q C06 C06 C CR16 0 -13.550 -35.948 -5.971 -X2Q C07 C07 C CR16 0 -14.896 -35.717 -5.893 -X2Q C08 C08 C CR66 0 -15.433 -34.589 -6.534 -X2Q C09 C09 C CR66 0 -14.548 -33.742 -7.246 -X2Q C10 C10 C CR16 0 -15.087 -32.606 -7.886 -X2Q C11 C11 C CR16 0 -16.423 -32.337 -7.821 -X2Q C12 C12 C CR16 0 -17.291 -33.178 -7.120 -X2Q C13 C13 C CR16 0 -16.813 -34.284 -6.491 -X2Q C14 C14 C CR5 0 -11.241 -35.353 -6.750 -X2Q C15 C15 C CSP -1 -10.313 -34.763 -7.617 -X2Q C16 C16 C CR56 0 -8.989 -35.425 -7.573 -X2Q C17 C17 C CR56 0 -8.909 -36.410 -6.577 -X2Q C18 C18 C CR16 0 -7.750 -37.150 -6.378 -X2Q C19 C19 C CR16 0 -6.660 -36.886 -7.191 -X2Q C20 C20 C CR16 0 -6.726 -35.914 -8.175 -X2Q C21 C21 C CR16 0 -7.879 -35.180 -8.377 -X2Q C22 C22 C CSP -1 -11.141 -32.148 -6.964 -X2Q C23 C23 C CR56 0 -11.483 -31.631 -5.624 -X2Q C24 C24 C CR56 0 -10.428 -30.918 -5.032 -X2Q C25 C25 C CR5 0 -9.910 -31.674 -7.421 -X2Q C26 C26 C CR6 0 -9.366 -31.810 -8.787 -X2Q C27 C27 C CR16 0 -8.402 -30.878 -9.255 -X2Q C28 C28 C CR16 0 -7.874 -30.983 -10.515 -X2Q C29 C29 C CR66 0 -8.296 -32.034 -11.345 -X2Q C30 C30 C CR66 0 -9.264 -32.937 -10.840 -X2Q C31 C31 C CR16 0 -9.686 -33.997 -11.672 -X2Q C32 C32 C CR16 0 -9.173 -34.142 -12.927 -X2Q C33 C33 C CR16 0 -8.220 -33.247 -13.422 -X2Q C34 C34 C CR16 0 -7.791 -32.211 -12.654 -X2Q C35 C35 C CR16 0 -10.554 -30.348 -3.772 -X2Q C36 C36 C CR16 0 -11.756 -30.505 -3.101 -X2Q C37 C37 C CR16 0 -12.802 -31.209 -3.674 -X2Q C38 C38 C CR16 0 -12.680 -31.773 -4.930 -X2Q C39 C39 C CR6 0 -13.149 -32.558 -10.910 -X2Q C40 C40 C CR6 0 -13.192 -34.054 -10.941 -X2Q C41 C41 C CR16 0 -12.443 -36.017 -9.992 -X2Q C42 C42 C CR16 0 -13.186 -36.792 -10.847 -X2Q C43 C43 C CR16 0 -13.966 -36.164 -11.781 -X2Q C44 C44 C CR16 0 -13.983 -34.786 -11.833 -X2Q C45 C45 C CR16 0 -13.708 -31.749 -11.897 -X2Q C46 C46 C CR16 0 -13.618 -30.378 -11.769 -X2Q C47 C47 C CR6 0 -12.980 -29.814 -10.689 -X2Q C48 C48 C CR16 0 -12.450 -30.683 -9.752 -X2Q C49 C49 C CH2 0 -12.881 -28.314 -10.523 -X2Q C54 C54 C C 0 -15.012 -27.784 -9.371 -X2Q C55 C55 C CH2 0 -16.468 -27.417 -9.584 -X2Q C56 C56 C CH2 0 -17.330 -28.634 -9.919 -X2Q C58 C58 C CR6 0 -18.810 -28.346 -10.054 -X2Q C59 C59 C CR16 0 -19.383 -28.033 -11.278 -X2Q C60 C60 C CR16 0 -20.740 -27.780 -11.357 -X2Q C62 C62 C CR16 0 -21.011 -28.120 -9.133 -X2Q C63 C63 C CR16 0 -19.666 -28.387 -8.962 -X2Q N01 N01 N NRD6 0 -13.168 -33.997 -7.321 -X2Q N02 N02 N NRD6 0 -9.802 -32.808 -9.549 -X2Q N03 N03 N NRD6 0 -12.520 -32.016 -9.849 -X2Q N04 N04 N NRD6 0 -12.436 -34.673 -10.011 -X2Q N53 N53 N NH1 0 -14.189 -27.670 -10.419 -X2Q N61 N61 N NRD6 0 -21.559 -27.818 -10.308 -X2Q O57 O57 O O 0 -14.636 -28.228 -8.276 -X2Q S51 S51 S S2 0 -10.417 -36.501 -5.735 -X2Q S52 S52 S S2 0 -9.073 -30.900 -6.109 -X2Q H1 H1 H H 0 -13.179 -36.723 -5.529 -X2Q H2 H2 H H 0 -15.455 -36.303 -5.410 -X2Q H3 H3 H H 0 -14.526 -32.031 -8.351 -X2Q H4 H4 H H 0 -16.764 -31.572 -8.257 -X2Q H5 H5 H H 0 -18.214 -32.980 -7.086 -X2Q H6 H6 H H 0 -17.403 -34.844 -6.019 -X2Q H7 H7 H H 0 -7.707 -37.810 -5.706 -X2Q H8 H8 H H 0 -5.862 -37.375 -7.073 -X2Q H9 H9 H H 0 -5.972 -35.752 -8.718 -X2Q H10 H10 H H 0 -7.904 -34.528 -9.046 -X2Q H11 H11 H H 0 -8.112 -30.157 -8.678 -X2Q H12 H12 H H 0 -7.230 -30.364 -10.818 -X2Q H13 H13 H H 0 -10.314 -34.608 -11.358 -X2Q H14 H14 H H 0 -9.468 -34.857 -13.469 -X2Q H15 H15 H H 0 -7.876 -33.360 -14.294 -X2Q H16 H16 H H 0 -7.146 -31.615 -12.993 -X2Q H17 H17 H H 0 -9.840 -29.871 -3.384 -X2Q H18 H18 H H 0 -11.863 -30.129 -2.243 -X2Q H19 H19 H H 0 -13.612 -31.302 -3.200 -X2Q H20 H20 H H 0 -13.398 -32.243 -5.301 -X2Q H21 H21 H H 0 -11.905 -36.451 -9.350 -X2Q H22 H22 H H 0 -13.160 -37.733 -10.792 -X2Q H23 H23 H H 0 -14.489 -36.667 -12.383 -X2Q H24 H24 H H 0 -14.517 -34.350 -12.473 -X2Q H25 H25 H H 0 -14.146 -32.123 -12.643 -X2Q H26 H26 H H 0 -13.998 -29.823 -12.432 -X2Q H27 H27 H H 0 -12.011 -30.315 -8.999 -X2Q H28 H28 H H 0 -12.404 -27.941 -11.294 -X2Q H29 H29 H H 0 -12.359 -28.106 -9.718 -X2Q H30 H30 H H 0 -16.806 -27.003 -8.773 -X2Q H31 H31 H H 0 -16.534 -26.770 -10.306 -X2Q H32 H32 H H 0 -17.003 -29.025 -10.759 -X2Q H33 H33 H H 0 -17.199 -29.310 -9.218 -X2Q H34 H34 H H 0 -18.850 -27.993 -12.051 -X2Q H35 H35 H H 0 -21.108 -27.568 -12.199 -X2Q H36 H36 H H 0 -21.574 -28.152 -8.377 -X2Q H37 H37 H H 0 -19.331 -28.595 -8.108 -X2Q H38 H38 H H 0 -14.452 -27.233 -11.145 +X2Q IR50 IR50 IR IR 2.00 -11.484 -33.461 -8.482 +X2Q C05 C05 C CR6 0 -12.721 -35.275 -6.650 +X2Q C06 C06 C CR16 0 -13.605 -36.093 -5.886 +X2Q C07 C07 C CR16 0 -14.915 -35.754 -5.788 +X2Q C08 C08 C CR66 0 -15.374 -34.598 -6.441 +X2Q C09 C09 C CR66 0 -14.446 -33.831 -7.190 +X2Q C10 C10 C CR16 0 -14.916 -32.671 -7.839 +X2Q C11 C11 C CR16 0 -16.225 -32.299 -7.745 +X2Q C12 C12 C CR16 0 -17.136 -33.061 -7.007 +X2Q C13 C13 C CR16 0 -16.725 -34.188 -6.370 +X2Q C14 C14 C CR5 0 -11.302 -35.603 -6.788 +X2Q C15 C15 C CR5 -1 -10.373 -34.868 -7.509 +X2Q C16 C16 C CR56 0 -9.059 -35.445 -7.482 +X2Q C17 C17 C CR56 0 -9.007 -36.645 -6.750 +X2Q C18 C18 C CR16 0 -7.825 -37.370 -6.602 +X2Q C19 C19 C CR16 0 -6.684 -36.887 -7.194 +X2Q C20 C20 C CR16 0 -6.712 -35.703 -7.922 +X2Q C21 C21 C CR16 0 -7.879 -34.982 -8.072 +X2Q C22 C22 C CR5 -1 -10.951 -32.191 -6.968 +X2Q C23 C23 C CR56 0 -11.351 -31.732 -5.659 +X2Q C24 C24 C CR56 0 -10.596 -30.631 -5.214 +X2Q C25 C25 C CR5 0 -9.900 -31.452 -7.494 +X2Q C26 C26 C CR6 0 -9.274 -31.670 -8.798 +X2Q C27 C27 C CR16 0 -8.246 -30.808 -9.284 +X2Q C28 C28 C CR16 0 -7.699 -31.039 -10.503 +X2Q C29 C29 C CR66 0 -8.159 -32.126 -11.265 +X2Q C30 C30 C CR66 0 -9.190 -32.939 -10.729 +X2Q C31 C31 C CR16 0 -9.643 -34.030 -11.500 +X2Q C32 C32 C CR16 0 -9.099 -34.293 -12.723 +X2Q C33 C33 C CR16 0 -8.084 -33.487 -13.246 +X2Q C34 C34 C CR16 0 -7.623 -32.424 -12.538 +X2Q C35 C35 C CR16 0 -10.819 -30.027 -3.976 +X2Q C36 C36 C CR16 0 -11.810 -30.533 -3.172 +X2Q C37 C37 C CR16 0 -12.569 -31.620 -3.587 +X2Q C38 C38 C CR16 0 -12.353 -32.219 -4.811 +X2Q C39 C39 C CR6 0 -13.149 -32.635 -10.929 +X2Q C40 C40 C CR6 0 -13.140 -34.129 -10.987 +X2Q C41 C41 C CR16 0 -12.442 -36.083 -9.986 +X2Q C42 C42 C CR16 0 -13.037 -36.864 -10.945 +X2Q C43 C43 C CR16 0 -13.713 -36.246 -11.961 +X2Q C44 C44 C CR16 0 -13.774 -34.870 -11.992 +X2Q C45 C45 C CR16 0 -13.833 -31.831 -11.839 +X2Q C46 C46 C CR16 0 -13.779 -30.461 -11.696 +X2Q C47 C47 C CR6 0 -13.062 -29.893 -10.670 +X2Q C48 C48 C CR16 0 -12.408 -30.757 -9.809 +X2Q C49 C49 C CH2 0 -12.996 -28.393 -10.487 +X2Q C54 C54 C C 0 -15.163 -27.881 -9.395 +X2Q C55 C55 C CH2 0 -16.575 -27.369 -9.598 +X2Q C56 C56 C CH2 0 -17.512 -28.458 -10.126 +X2Q C58 C58 C CR6 0 -18.982 -28.096 -10.115 +X2Q C59 C59 C CR16 0 -19.627 -27.622 -11.249 +X2Q C60 C60 C CR16 0 -20.972 -27.309 -11.193 +X2Q C62 C62 C CR16 0 -21.097 -27.894 -9.007 +X2Q C63 C63 C CR16 0 -19.758 -28.232 -8.972 +X2Q N01 N01 N NRD6 1 -13.119 -34.184 -7.299 +X2Q N02 N02 N NRD6 1 -9.755 -32.693 -9.497 +X2Q N03 N03 N NRD6 1 -12.441 -32.092 -9.918 +X2Q N04 N04 N NRD6 1 -12.477 -34.734 -9.980 +X2Q N53 N53 N NH1 0 -14.317 -27.770 -10.425 +X2Q N61 N61 N NRD6 0 -21.714 -27.436 -10.095 +X2Q O57 O57 O O 0 -14.827 -28.371 -8.306 +X2Q S51 S51 S S2 0 -10.559 -37.024 -6.116 +X2Q S52 S52 S S2 0 -9.427 -30.194 -6.393 +X2Q H1 H1 H H 0 -13.287 -36.860 -5.452 +X2Q H2 H2 H H 0 -15.510 -36.281 -5.280 +X2Q H3 H3 H H 0 -14.329 -32.149 -8.324 +X2Q H4 H4 H H 0 -16.519 -31.519 -8.186 +X2Q H5 H5 H H 0 -18.039 -32.792 -6.953 +X2Q H6 H6 H H 0 -17.343 -34.694 -5.872 +X2Q H7 H7 H H 0 -7.810 -38.171 -6.108 +X2Q H8 H8 H H 0 -5.874 -37.360 -7.106 +X2Q H9 H9 H H 0 -5.919 -35.387 -8.320 +X2Q H10 H10 H H 0 -7.869 -34.187 -8.564 +X2Q H11 H11 H H 0 -7.945 -30.087 -8.766 +X2Q H12 H12 H H 0 -7.011 -30.484 -10.833 +X2Q H13 H13 H H 0 -10.307 -34.581 -11.167 +X2Q H14 H14 H H 0 -9.415 -35.029 -13.222 +X2Q H15 H15 H H 0 -7.719 -33.682 -14.095 +X2Q H16 H16 H H 0 -6.937 -31.888 -12.896 +X2Q H17 H17 H H 0 -10.301 -29.292 -3.700 +X2Q H18 H18 H H 0 -11.977 -30.141 -2.331 +X2Q H19 H19 H H 0 -13.244 -31.954 -3.022 +X2Q H20 H20 H H 0 -12.877 -32.949 -5.060 +X2Q H21 H21 H H 0 -11.977 -36.514 -9.294 +X2Q H22 H22 H H 0 -12.983 -37.805 -10.903 +X2Q H23 H23 H H 0 -14.133 -36.755 -12.634 +X2Q H24 H24 H H 0 -14.235 -34.441 -12.689 +X2Q H25 H25 H H 0 -14.329 -32.209 -12.546 +X2Q H26 H26 H H 0 -14.242 -29.911 -12.307 +X2Q H27 H27 H H 0 -11.917 -30.383 -9.097 +X2Q H28 H28 H H 0 -12.498 -28.003 -11.237 +X2Q H29 H29 H H 0 -12.508 -28.183 -9.662 +X2Q H30 H30 H H 0 -16.914 -27.044 -8.749 +X2Q H31 H31 H H 0 -16.560 -26.628 -10.225 +X2Q H32 H32 H H 0 -17.243 -28.680 -11.044 +X2Q H33 H33 H H 0 -17.381 -29.269 -9.586 +X2Q H34 H34 H H 0 -19.149 -27.513 -12.051 +X2Q H35 H35 H H 0 -21.389 -26.986 -11.975 +X2Q H36 H36 H H 0 -21.605 -27.991 -8.219 +X2Q H37 H37 H H 0 -19.372 -28.550 -8.176 +X2Q H38 H38 H H 0 -14.543 -27.286 -11.134 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type -X2Q C05 C[6a](N[6a]C[6a,6a])(C[5]C[5]S[5])(C[6a]C[6a]H){1|H<1>,4|C<3>} -X2Q C06 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[5])(H){1|C<2>,1|S<2>,2|C<3>} +X2Q C05 C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X2Q C06 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|S<2>,2|C<3>} X2Q C07 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} X2Q C08 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} X2Q C09 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} @@ -136,20 +135,20 @@ X2Q C10 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} X2Q C11 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} X2Q C12 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} X2Q C13 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -X2Q C14 C[5](C[6a]C[6a]N[6a])(C[5]C[5,6a])(S[5]C[5,6a]){1|H<1>,4|C<3>} -X2Q C15 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,1|N<2>,3|C<3>} -X2Q C16 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]){2|C<3>,2|H<1>} -X2Q C17 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>} -X2Q C18 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} -X2Q C19 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} -X2Q C20 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} -X2Q C21 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} -X2Q C22 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,1|N<2>,3|C<3>} -X2Q C23 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]){2|C<3>,2|H<1>} -X2Q C24 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>} -X2Q C25 C[5](C[6a]C[6a]N[6a])(C[5]C[5,6a])(S[5]C[5,6a]){1|H<1>,4|C<3>} -X2Q C26 C[6a](N[6a]C[6a,6a])(C[5]C[5]S[5])(C[6a]C[6a]H){1|H<1>,4|C<3>} -X2Q C27 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[5])(H){1|C<2>,1|S<2>,2|C<3>} +X2Q C14 C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>} +X2Q C15 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>} +X2Q C16 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(C[5a]C[5a]){2|C<3>,2|H<1>} +X2Q C17 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>} +X2Q C18 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X2Q C19 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X2Q C20 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X2Q C21 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X2Q C22 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>} +X2Q C23 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(C[5a]C[5a]){2|C<3>,2|H<1>} +X2Q C24 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>} +X2Q C25 C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>} +X2Q C26 C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X2Q C27 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|S<2>,2|C<3>} X2Q C28 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} X2Q C29 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} X2Q C30 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} @@ -157,10 +156,10 @@ X2Q C31 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} X2Q C32 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} X2Q C33 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} X2Q C34 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -X2Q C35 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} -X2Q C36 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} -X2Q C37 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} -X2Q C38 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X2Q C35 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X2Q C36 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X2Q C37 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X2Q C38 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} X2Q C39 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} X2Q C40 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} X2Q C41 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} @@ -180,35 +179,35 @@ X2Q C59 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} X2Q C60 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} X2Q C62 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|H<1>} X2Q C63 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} -X2Q N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} -X2Q N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X2Q N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X2Q N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} X2Q N03 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} X2Q N04 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} X2Q N53 N(CC[6a]HH)(CCO)(H) X2Q N61 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} X2Q O57 O(CCN) -X2Q S51 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,3|C<3>} -X2Q S52 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,3|C<3>} +X2Q S51 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>} +X2Q S52 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>} X2Q H1 H(C[6a]C[6a]2) X2Q H2 H(C[6a]C[6a,6a]C[6a]) X2Q H3 H(C[6a]C[6a,6a]C[6a]) X2Q H4 H(C[6a]C[6a]2) X2Q H5 H(C[6a]C[6a]2) X2Q H6 H(C[6a]C[6a,6a]C[6a]) -X2Q H7 H(C[6a]C[5,6a]C[6a]) +X2Q H7 H(C[6a]C[5a,6a]C[6a]) X2Q H8 H(C[6a]C[6a]2) X2Q H9 H(C[6a]C[6a]2) -X2Q H10 H(C[6a]C[5,6a]C[6a]) +X2Q H10 H(C[6a]C[5a,6a]C[6a]) X2Q H11 H(C[6a]C[6a]2) X2Q H12 H(C[6a]C[6a,6a]C[6a]) X2Q H13 H(C[6a]C[6a,6a]C[6a]) X2Q H14 H(C[6a]C[6a]2) X2Q H15 H(C[6a]C[6a]2) X2Q H16 H(C[6a]C[6a,6a]C[6a]) -X2Q H17 H(C[6a]C[5,6a]C[6a]) +X2Q H17 H(C[6a]C[5a,6a]C[6a]) X2Q H18 H(C[6a]C[6a]2) X2Q H19 H(C[6a]C[6a]2) -X2Q H20 H(C[6a]C[5,6a]C[6a]) +X2Q H20 H(C[6a]C[5a,6a]C[6a]) X2Q H21 H(C[6a]C[6a]N[6a]) X2Q H22 H(C[6a]C[6a]2) X2Q H23 H(C[6a]C[6a]2) @@ -238,12 +237,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X2Q N04 IR50 SING n 2.15 0.03 2.15 0.03 -X2Q N03 IR50 SING n 2.15 0.03 2.15 0.03 -X2Q N02 IR50 SING n 2.04 0.03 2.04 0.03 -X2Q IR50 C15 SING n 2.01 0.02 2.01 0.02 -X2Q IR50 N01 SING n 2.04 0.03 2.04 0.03 -X2Q IR50 C22 SING n 2.01 0.02 2.01 0.02 +X2Q N04 IR50 SINGLE n 2.15 0.03 2.15 0.03 +X2Q N03 IR50 SINGLE n 2.15 0.03 2.15 0.03 +X2Q N02 IR50 SINGLE n 2.04 0.03 2.04 0.03 +X2Q IR50 C15 SINGLE n 2.01 0.02 2.01 0.02 +X2Q IR50 N01 SINGLE n 2.04 0.03 2.04 0.03 +X2Q IR50 C22 SINGLE n 2.01 0.02 2.01 0.02 X2Q C32 C33 DOUBLE y 1.401 0.0145 1.401 0.0145 X2Q C33 C34 SINGLE y 1.360 0.0112 1.360 0.0112 X2Q C31 C32 SINGLE y 1.364 0.0110 1.364 0.0110 @@ -264,10 +263,10 @@ X2Q C39 C40 SINGLE n 1.483 0.0121 1.483 0.0121 X2Q C40 N04 DOUBLE y 1.344 0.0153 1.344 0.0153 X2Q C39 N03 DOUBLE y 1.345 0.0100 1.345 0.0100 X2Q C41 C42 DOUBLE y 1.376 0.0147 1.376 0.0147 -X2Q C30 N02 SINGLE y 1.384 0.0157 1.384 0.0157 +X2Q C30 N02 SINGLE y 1.369 0.0100 1.369 0.0100 X2Q C47 C49 SINGLE n 1.510 0.0100 1.510 0.0100 X2Q C47 C48 DOUBLE y 1.377 0.0187 1.377 0.0187 -X2Q C27 C28 DOUBLE y 1.380 0.0181 1.380 0.0181 +X2Q C27 C28 DOUBLE y 1.360 0.0100 1.360 0.0100 X2Q C49 N53 SINGLE n 1.457 0.0115 1.457 0.0115 X2Q C54 N53 SINGLE n 1.330 0.0100 1.330 0.0100 X2Q C56 C58 SINGLE n 1.511 0.0110 1.511 0.0110 @@ -276,64 +275,64 @@ X2Q C58 C63 DOUBLE y 1.387 0.0100 1.387 0.0100 X2Q C62 N61 DOUBLE y 1.332 0.0156 1.332 0.0156 X2Q C41 N04 SINGLE y 1.341 0.0174 1.341 0.0174 X2Q C48 N03 SINGLE y 1.335 0.0100 1.335 0.0100 -X2Q C26 N02 DOUBLE y 1.320 0.0139 1.320 0.0139 +X2Q C26 N02 DOUBLE y 1.325 0.0100 1.325 0.0100 X2Q C54 C55 SINGLE n 1.513 0.0100 1.513 0.0100 X2Q C54 O57 DOUBLE n 1.234 0.0183 1.234 0.0183 -X2Q C26 C27 SINGLE y 1.413 0.0135 1.413 0.0135 +X2Q C26 C27 SINGLE y 1.422 0.0100 1.422 0.0100 X2Q C62 C63 SINGLE y 1.382 0.0100 1.382 0.0100 -X2Q C25 C26 SINGLE n 1.464 0.0200 1.464 0.0200 -X2Q C20 C21 SINGLE y 1.381 0.0147 1.381 0.0147 -X2Q C19 C20 DOUBLE y 1.386 0.0132 1.386 0.0132 -X2Q C16 C21 DOUBLE y 1.386 0.0178 1.386 0.0178 +X2Q C25 C26 SINGLE n 1.463 0.0113 1.463 0.0113 +X2Q C20 C21 SINGLE y 1.379 0.0113 1.379 0.0113 +X2Q C19 C20 DOUBLE y 1.394 0.0120 1.394 0.0120 +X2Q C16 C21 DOUBLE y 1.392 0.0138 1.392 0.0138 X2Q C10 C11 DOUBLE y 1.364 0.0110 1.364 0.0110 X2Q C09 C10 SINGLE y 1.410 0.0138 1.410 0.0138 X2Q C11 C12 SINGLE y 1.401 0.0145 1.401 0.0145 -X2Q C18 C19 SINGLE y 1.386 0.0100 1.386 0.0100 -X2Q C15 C16 SINGLE n 1.433 0.0200 1.433 0.0200 -X2Q C16 C17 SINGLE y 1.403 0.0200 1.403 0.0200 -X2Q C14 C15 DOUBLE n 1.381 0.0200 1.381 0.0200 -X2Q C22 C25 DOUBLE n 1.381 0.0200 1.381 0.0200 -X2Q C25 S52 SINGLE n 1.742 0.0152 1.742 0.0152 -X2Q C09 N01 DOUBLE y 1.384 0.0157 1.384 0.0157 -X2Q C05 N01 SINGLE y 1.320 0.0139 1.320 0.0139 +X2Q C18 C19 SINGLE y 1.376 0.0102 1.376 0.0102 +X2Q C15 C16 SINGLE y 1.391 0.0200 1.391 0.0200 +X2Q C16 C17 SINGLE y 1.401 0.0100 1.401 0.0100 +X2Q C14 C15 DOUBLE y 1.391 0.0200 1.391 0.0200 +X2Q C22 C25 DOUBLE y 1.391 0.0200 1.391 0.0200 +X2Q C25 S52 SINGLE y 1.750 0.0200 1.750 0.0200 +X2Q C09 N01 DOUBLE y 1.369 0.0100 1.369 0.0100 +X2Q C05 N01 SINGLE y 1.325 0.0100 1.325 0.0100 X2Q C08 C09 SINGLE y 1.418 0.0100 1.418 0.0100 X2Q C12 C13 DOUBLE y 1.360 0.0112 1.360 0.0112 -X2Q C22 C23 SINGLE n 1.433 0.0200 1.433 0.0200 -X2Q C17 C18 DOUBLE y 1.390 0.0125 1.390 0.0125 -X2Q C17 S51 SINGLE n 1.742 0.0124 1.742 0.0124 -X2Q C05 C14 SINGLE n 1.464 0.0200 1.464 0.0200 -X2Q C14 S51 SINGLE n 1.742 0.0152 1.742 0.0152 -X2Q C05 C06 DOUBLE y 1.413 0.0135 1.413 0.0135 +X2Q C22 C23 SINGLE y 1.391 0.0200 1.391 0.0200 +X2Q C17 C18 DOUBLE y 1.395 0.0109 1.395 0.0109 +X2Q C17 S51 SINGLE y 1.730 0.0147 1.730 0.0147 +X2Q C05 C14 SINGLE n 1.463 0.0113 1.463 0.0113 +X2Q C14 S51 SINGLE y 1.750 0.0200 1.750 0.0200 +X2Q C05 C06 DOUBLE y 1.422 0.0100 1.422 0.0100 X2Q C08 C13 SINGLE y 1.414 0.0112 1.414 0.0112 X2Q C07 C08 DOUBLE y 1.409 0.0100 1.409 0.0100 -X2Q C24 S52 SINGLE n 1.742 0.0124 1.742 0.0124 -X2Q C06 C07 SINGLE y 1.380 0.0181 1.380 0.0181 -X2Q C23 C24 DOUBLE y 1.403 0.0200 1.403 0.0200 -X2Q C23 C38 SINGLE y 1.386 0.0178 1.386 0.0178 -X2Q C24 C35 SINGLE y 1.390 0.0125 1.390 0.0125 -X2Q C37 C38 DOUBLE y 1.381 0.0147 1.381 0.0147 -X2Q C35 C36 DOUBLE y 1.386 0.0100 1.386 0.0100 -X2Q C36 C37 SINGLE y 1.386 0.0132 1.386 0.0132 -X2Q C06 H1 SINGLE n 1.085 0.0150 0.970 0.0200 +X2Q C24 S52 SINGLE y 1.730 0.0147 1.730 0.0147 +X2Q C06 C07 SINGLE y 1.360 0.0100 1.360 0.0100 +X2Q C23 C24 DOUBLE y 1.401 0.0100 1.401 0.0100 +X2Q C23 C38 SINGLE y 1.392 0.0138 1.392 0.0138 +X2Q C24 C35 SINGLE y 1.395 0.0109 1.395 0.0109 +X2Q C37 C38 DOUBLE y 1.379 0.0113 1.379 0.0113 +X2Q C35 C36 DOUBLE y 1.376 0.0102 1.376 0.0102 +X2Q C36 C37 SINGLE y 1.394 0.0120 1.394 0.0120 +X2Q C06 H1 SINGLE n 1.085 0.0150 0.939 0.0150 X2Q C07 H2 SINGLE n 1.085 0.0150 0.943 0.0174 X2Q C10 H3 SINGLE n 1.085 0.0150 0.944 0.0200 X2Q C11 H4 SINGLE n 1.085 0.0150 0.944 0.0200 X2Q C12 H5 SINGLE n 1.085 0.0150 0.944 0.0200 X2Q C13 H6 SINGLE n 1.085 0.0150 0.941 0.0175 -X2Q C18 H7 SINGLE n 1.085 0.0150 0.942 0.0180 -X2Q C19 H8 SINGLE n 1.085 0.0150 0.943 0.0183 -X2Q C20 H9 SINGLE n 1.085 0.0150 0.943 0.0182 -X2Q C21 H10 SINGLE n 1.085 0.0150 0.943 0.0173 -X2Q C27 H11 SINGLE n 1.085 0.0150 0.970 0.0200 +X2Q C18 H7 SINGLE n 1.085 0.0150 0.941 0.0178 +X2Q C19 H8 SINGLE n 1.085 0.0150 0.942 0.0200 +X2Q C20 H9 SINGLE n 1.085 0.0150 0.942 0.0173 +X2Q C21 H10 SINGLE n 1.085 0.0150 0.943 0.0168 +X2Q C27 H11 SINGLE n 1.085 0.0150 0.939 0.0150 X2Q C28 H12 SINGLE n 1.085 0.0150 0.943 0.0174 X2Q C31 H13 SINGLE n 1.085 0.0150 0.944 0.0200 X2Q C32 H14 SINGLE n 1.085 0.0150 0.944 0.0200 X2Q C33 H15 SINGLE n 1.085 0.0150 0.944 0.0200 X2Q C34 H16 SINGLE n 1.085 0.0150 0.941 0.0175 -X2Q C35 H17 SINGLE n 1.085 0.0150 0.942 0.0180 -X2Q C36 H18 SINGLE n 1.085 0.0150 0.943 0.0183 -X2Q C37 H19 SINGLE n 1.085 0.0150 0.943 0.0182 -X2Q C38 H20 SINGLE n 1.085 0.0150 0.943 0.0173 +X2Q C35 H17 SINGLE n 1.085 0.0150 0.941 0.0178 +X2Q C36 H18 SINGLE n 1.085 0.0150 0.942 0.0200 +X2Q C37 H19 SINGLE n 1.085 0.0150 0.942 0.0173 +X2Q C38 H20 SINGLE n 1.085 0.0150 0.943 0.0168 X2Q C41 H21 SINGLE n 1.085 0.0150 0.944 0.0200 X2Q C42 H22 SINGLE n 1.085 0.0150 0.943 0.0187 X2Q C43 H23 SINGLE n 1.085 0.0150 0.943 0.0195 @@ -360,195 +359,207 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X2Q N01 C05 C14 117.207 2.70 -X2Q N01 C05 C06 121.112 2.04 -X2Q C14 C05 C06 121.681 3.00 -X2Q C05 C06 C07 120.215 3.00 -X2Q C05 C06 H1 119.634 1.50 -X2Q C07 C06 H1 120.151 1.50 -X2Q C08 C07 C06 119.658 1.50 -X2Q C08 C07 H2 120.121 1.50 -X2Q C06 C07 H2 120.221 1.50 -X2Q C09 C08 C13 119.051 1.50 -X2Q C09 C08 C07 118.575 1.50 -X2Q C13 C08 C07 122.374 1.50 -X2Q C10 C09 N01 118.761 1.50 -X2Q C10 C09 C08 119.291 1.50 -X2Q N01 C09 C08 121.948 1.50 -X2Q C11 C10 C09 120.245 1.50 -X2Q C11 C10 H3 120.128 1.50 -X2Q C09 C10 H3 119.624 1.50 -X2Q C10 C11 C12 120.745 1.50 -X2Q C10 C11 H4 119.546 1.50 -X2Q C12 C11 H4 119.708 1.50 -X2Q C11 C12 C13 120.348 1.50 -X2Q C11 C12 H5 119.812 1.50 -X2Q C13 C12 H5 119.842 1.50 -X2Q C12 C13 C08 120.320 1.50 -X2Q C12 C13 H6 119.750 1.50 -X2Q C08 C13 H6 119.930 1.50 -X2Q C15 C14 C05 121.901 3.00 -X2Q C15 C14 S51 114.349 3.00 -X2Q C05 C14 S51 123.751 3.00 -X2Q C16 C15 C14 110.706 3.00 -X2Q C21 C16 C15 127.222 1.50 -X2Q C21 C16 C17 120.775 1.50 -X2Q C15 C16 C17 112.003 1.50 -X2Q C16 C17 C18 120.775 1.50 -X2Q C16 C17 S51 113.129 3.00 -X2Q C18 C17 S51 126.096 3.00 -X2Q C19 C18 C17 118.128 1.50 -X2Q C19 C18 H7 121.013 1.50 -X2Q C17 C18 H7 120.859 1.50 -X2Q C20 C19 C18 120.874 1.50 -X2Q C20 C19 H8 119.556 1.50 -X2Q C18 C19 H8 119.570 1.50 -X2Q C21 C20 C19 120.803 1.50 -X2Q C21 C20 H9 119.630 1.50 -X2Q C19 C20 H9 119.567 1.50 -X2Q C20 C21 C16 118.644 2.13 -X2Q C20 C21 H10 120.470 1.50 -X2Q C16 C21 H10 120.886 1.50 -X2Q C25 C22 C23 110.706 3.00 -X2Q C22 C23 C24 112.003 1.50 -X2Q C22 C23 C38 127.222 1.50 -X2Q C24 C23 C38 120.775 1.50 -X2Q S52 C24 C23 113.129 3.00 -X2Q S52 C24 C35 126.096 3.00 -X2Q C23 C24 C35 120.775 1.50 -X2Q C26 C25 C22 121.901 3.00 -X2Q C26 C25 S52 123.751 3.00 -X2Q C22 C25 S52 114.349 3.00 -X2Q N02 C26 C27 121.112 2.04 -X2Q N02 C26 C25 117.207 2.70 -X2Q C27 C26 C25 121.681 3.00 -X2Q C28 C27 C26 120.215 3.00 -X2Q C28 C27 H11 120.151 1.50 -X2Q C26 C27 H11 119.634 1.50 -X2Q C29 C28 C27 119.658 1.50 -X2Q C29 C28 H12 120.121 1.50 -X2Q C27 C28 H12 120.221 1.50 -X2Q C34 C29 C30 119.051 1.50 -X2Q C34 C29 C28 122.374 1.50 -X2Q C30 C29 C28 118.575 1.50 -X2Q C31 C30 C29 119.291 1.50 -X2Q C31 C30 N02 118.761 1.50 -X2Q C29 C30 N02 121.948 1.50 -X2Q C32 C31 C30 120.245 1.50 -X2Q C32 C31 H13 120.128 1.50 -X2Q C30 C31 H13 119.624 1.50 -X2Q C33 C32 C31 120.745 1.50 -X2Q C33 C32 H14 119.708 1.50 -X2Q C31 C32 H14 119.546 1.50 -X2Q C32 C33 C34 120.348 1.50 -X2Q C32 C33 H15 119.812 1.50 -X2Q C34 C33 H15 119.842 1.50 -X2Q C33 C34 C29 120.320 1.50 -X2Q C33 C34 H16 119.750 1.50 -X2Q C29 C34 H16 119.930 1.50 -X2Q C24 C35 C36 118.128 1.50 -X2Q C24 C35 H17 120.859 1.50 -X2Q C36 C35 H17 121.013 1.50 -X2Q C35 C36 C37 120.874 1.50 -X2Q C35 C36 H18 119.570 1.50 -X2Q C37 C36 H18 119.556 1.50 -X2Q C38 C37 C36 120.803 1.50 -X2Q C38 C37 H19 119.630 1.50 -X2Q C36 C37 H19 119.567 1.50 -X2Q C23 C38 C37 118.644 2.13 -X2Q C23 C38 H20 120.886 1.50 -X2Q C37 C38 H20 120.470 1.50 -X2Q C45 C39 C40 121.379 1.50 -X2Q C45 C39 N03 121.995 1.50 -X2Q C40 C39 N03 116.626 1.50 -X2Q C44 C40 C39 121.334 1.50 -X2Q C44 C40 N04 122.085 1.50 -X2Q C39 C40 N04 116.581 1.50 -X2Q C42 C41 N04 123.665 1.50 -X2Q C42 C41 H21 118.470 1.50 -X2Q N04 C41 H21 117.868 1.86 -X2Q C43 C42 C41 118.494 1.50 -X2Q C43 C42 H22 120.818 1.50 -X2Q C41 C42 H22 120.683 1.50 -X2Q C44 C43 C42 119.277 1.50 -X2Q C44 C43 H23 120.268 1.50 -X2Q C42 C43 H23 120.455 1.50 -X2Q C43 C44 C40 119.060 1.50 -X2Q C43 C44 H24 120.573 1.50 -X2Q C40 C44 H24 120.367 1.50 -X2Q C46 C45 C39 119.243 1.50 -X2Q C46 C45 H25 120.391 1.50 -X2Q C39 C45 H25 120.366 1.50 -X2Q C45 C46 C47 120.688 1.50 -X2Q C45 C46 H26 119.496 1.50 -X2Q C47 C46 H26 119.815 1.50 -X2Q C46 C47 C49 122.157 1.50 -X2Q C46 C47 C48 117.015 1.50 -X2Q C49 C47 C48 120.828 1.50 -X2Q C47 C48 N03 123.061 1.50 -X2Q C47 C48 H27 118.500 1.50 -X2Q N03 C48 H27 118.439 1.50 -X2Q C47 C49 N53 113.441 1.50 -X2Q C47 C49 H28 108.985 1.50 -X2Q C47 C49 H29 108.985 1.50 -X2Q N53 C49 H28 108.941 1.50 -X2Q N53 C49 H29 108.941 1.50 -X2Q H28 C49 H29 107.905 1.50 -X2Q N53 C54 C55 115.998 2.17 -X2Q N53 C54 O57 122.384 1.50 -X2Q C55 C54 O57 121.618 1.50 -X2Q C56 C55 C54 112.904 3.00 -X2Q C56 C55 H30 109.012 1.50 -X2Q C56 C55 H31 109.012 1.50 -X2Q C54 C55 H30 108.683 1.50 -X2Q C54 C55 H31 108.683 1.50 -X2Q H30 C55 H31 108.265 1.50 -X2Q C58 C56 C55 113.705 2.48 -X2Q C58 C56 H32 108.886 1.50 -X2Q C58 C56 H33 108.886 1.50 -X2Q C55 C56 H32 108.651 1.50 -X2Q C55 C56 H33 108.651 1.50 -X2Q H32 C56 H33 107.667 2.49 -X2Q C59 C58 C56 121.652 3.00 -X2Q C59 C58 C63 116.697 1.50 -X2Q C56 C58 C63 121.652 3.00 -X2Q C60 C59 C58 119.668 1.50 -X2Q C60 C59 H34 120.215 1.50 -X2Q C58 C59 H34 120.118 1.50 -X2Q C59 C60 N61 123.609 1.50 -X2Q C59 C60 H35 118.365 1.50 -X2Q N61 C60 H35 118.027 1.50 -X2Q N61 C62 C63 123.609 1.50 -X2Q N61 C62 H36 118.027 1.50 -X2Q C63 C62 H36 118.365 1.50 -X2Q C58 C63 C62 119.668 1.50 -X2Q C58 C63 H37 120.118 1.50 -X2Q C62 C63 H37 120.215 1.50 -X2Q C09 N01 C05 118.492 1.50 -X2Q C30 N02 C26 118.492 1.50 -X2Q C39 N03 C48 117.997 1.50 -X2Q C40 N04 C41 117.421 1.50 -X2Q C49 N53 C54 122.965 2.13 -X2Q C49 N53 H38 118.591 3.00 -X2Q C54 N53 H38 118.443 2.87 -X2Q C60 N61 C62 116.751 2.24 -X2Q C17 S51 C14 109.471 3.00 -X2Q C25 S52 C24 109.471 3.00 -X2Q C15 IR50 C22 88.152 2.823 -X2Q C15 IR50 N01 87.516 7.246 -X2Q C15 IR50 N03 172.9 3.317 -X2Q C15 IR50 N04 97.339 4.177 -X2Q C15 IR50 N02 87.516 7.246 -X2Q C22 IR50 N01 87.516 7.246 -X2Q C22 IR50 N03 97.339 4.177 -X2Q C22 IR50 N04 172.9 3.317 -X2Q C22 IR50 N02 87.516 7.246 -X2Q N01 IR50 N03 92.707 4.984 -X2Q N01 IR50 N04 92.707 4.984 -X2Q N01 IR50 N02 172.638 2.235 -X2Q N03 IR50 N04 77.379 5.808 -X2Q N03 IR50 N02 92.707 4.984 -X2Q N04 IR50 N02 92.707 4.984 +X2Q IR50 N04 C40 121.2895 5.0 +X2Q IR50 N04 C41 121.2895 5.0 +X2Q IR50 N03 C39 121.0015 5.0 +X2Q IR50 N03 C48 121.0015 5.0 +X2Q IR50 N02 C30 120.9285 5.0 +X2Q IR50 N02 C26 120.9285 5.0 +X2Q IR50 C15 C16 125.1940 5.0 +X2Q IR50 C15 C14 125.1940 5.0 +X2Q IR50 N01 C09 120.9285 5.0 +X2Q IR50 N01 C05 120.9285 5.0 +X2Q IR50 C22 C25 125.1940 5.0 +X2Q IR50 C22 C23 125.1940 5.0 +X2Q N01 C05 C14 116.670 1.50 +X2Q N01 C05 C06 122.223 1.50 +X2Q C14 C05 C06 121.107 1.67 +X2Q C05 C06 C07 119.159 1.50 +X2Q C05 C06 H1 120.257 1.50 +X2Q C07 C06 H1 120.583 1.50 +X2Q C08 C07 C06 119.502 1.50 +X2Q C08 C07 H2 120.098 1.50 +X2Q C06 C07 H2 120.399 1.50 +X2Q C09 C08 C13 119.051 1.50 +X2Q C09 C08 C07 118.667 1.50 +X2Q C13 C08 C07 122.282 1.50 +X2Q C10 C09 N01 118.403 1.50 +X2Q C10 C09 C08 119.291 1.50 +X2Q N01 C09 C08 122.306 1.50 +X2Q C11 C10 C09 120.245 1.50 +X2Q C11 C10 H3 120.128 1.50 +X2Q C09 C10 H3 119.624 1.50 +X2Q C10 C11 C12 120.745 1.50 +X2Q C10 C11 H4 119.546 1.50 +X2Q C12 C11 H4 119.708 1.50 +X2Q C11 C12 C13 120.348 1.50 +X2Q C11 C12 H5 119.812 1.50 +X2Q C13 C12 H5 119.842 1.50 +X2Q C12 C13 C08 120.320 1.50 +X2Q C12 C13 H6 119.750 1.50 +X2Q C08 C13 H6 119.930 1.50 +X2Q C15 C14 C05 128.165 3.00 +X2Q C15 C14 S51 109.612 3.00 +X2Q C05 C14 S51 122.222 1.50 +X2Q C16 C15 C14 109.612 3.00 +X2Q C21 C16 C15 129.959 3.00 +X2Q C21 C16 C17 120.428 2.23 +X2Q C15 C16 C17 109.612 3.00 +X2Q C16 C17 C18 120.428 2.23 +X2Q C16 C17 S51 110.696 3.00 +X2Q C18 C17 S51 128.876 1.50 +X2Q C19 C18 C17 118.268 1.50 +X2Q C19 C18 H7 120.940 1.50 +X2Q C17 C18 H7 120.792 1.50 +X2Q C20 C19 C18 120.999 1.50 +X2Q C20 C19 H8 119.429 1.50 +X2Q C18 C19 H8 119.571 1.50 +X2Q C21 C20 C19 121.162 1.50 +X2Q C21 C20 H9 119.457 1.50 +X2Q C19 C20 H9 119.381 1.50 +X2Q C20 C21 C16 118.715 1.50 +X2Q C20 C21 H10 120.450 1.50 +X2Q C16 C21 H10 120.835 1.50 +X2Q C25 C22 C23 109.612 3.00 +X2Q C22 C23 C24 109.612 3.00 +X2Q C22 C23 C38 129.959 3.00 +X2Q C24 C23 C38 120.428 2.23 +X2Q S52 C24 C23 110.696 3.00 +X2Q S52 C24 C35 128.876 1.50 +X2Q C23 C24 C35 120.428 2.23 +X2Q C26 C25 C22 128.165 3.00 +X2Q C26 C25 S52 122.222 1.50 +X2Q C22 C25 S52 109.612 3.00 +X2Q N02 C26 C27 122.223 1.50 +X2Q N02 C26 C25 116.670 1.50 +X2Q C27 C26 C25 121.107 1.67 +X2Q C28 C27 C26 119.159 1.50 +X2Q C28 C27 H11 120.583 1.50 +X2Q C26 C27 H11 120.257 1.50 +X2Q C29 C28 C27 119.502 1.50 +X2Q C29 C28 H12 120.098 1.50 +X2Q C27 C28 H12 120.399 1.50 +X2Q C34 C29 C30 119.051 1.50 +X2Q C34 C29 C28 122.282 1.50 +X2Q C30 C29 C28 118.667 1.50 +X2Q C31 C30 C29 119.291 1.50 +X2Q C31 C30 N02 118.403 1.50 +X2Q C29 C30 N02 122.306 1.50 +X2Q C32 C31 C30 120.245 1.50 +X2Q C32 C31 H13 120.128 1.50 +X2Q C30 C31 H13 119.624 1.50 +X2Q C33 C32 C31 120.745 1.50 +X2Q C33 C32 H14 119.708 1.50 +X2Q C31 C32 H14 119.546 1.50 +X2Q C32 C33 C34 120.348 1.50 +X2Q C32 C33 H15 119.812 1.50 +X2Q C34 C33 H15 119.842 1.50 +X2Q C33 C34 C29 120.320 1.50 +X2Q C33 C34 H16 119.750 1.50 +X2Q C29 C34 H16 119.930 1.50 +X2Q C24 C35 C36 118.268 1.50 +X2Q C24 C35 H17 120.792 1.50 +X2Q C36 C35 H17 120.940 1.50 +X2Q C35 C36 C37 120.999 1.50 +X2Q C35 C36 H18 119.571 1.50 +X2Q C37 C36 H18 119.429 1.50 +X2Q C38 C37 C36 121.162 1.50 +X2Q C38 C37 H19 119.457 1.50 +X2Q C36 C37 H19 119.381 1.50 +X2Q C23 C38 C37 118.715 1.50 +X2Q C23 C38 H20 120.835 1.50 +X2Q C37 C38 H20 120.450 1.50 +X2Q C45 C39 C40 121.379 1.50 +X2Q C45 C39 N03 121.995 1.50 +X2Q C40 C39 N03 116.626 1.50 +X2Q C44 C40 C39 121.334 1.50 +X2Q C44 C40 N04 122.085 1.50 +X2Q C39 C40 N04 116.581 1.50 +X2Q C42 C41 N04 123.665 1.50 +X2Q C42 C41 H21 118.470 1.50 +X2Q N04 C41 H21 117.868 1.86 +X2Q C43 C42 C41 118.494 1.50 +X2Q C43 C42 H22 120.818 1.50 +X2Q C41 C42 H22 120.683 1.50 +X2Q C44 C43 C42 119.277 1.50 +X2Q C44 C43 H23 120.268 1.50 +X2Q C42 C43 H23 120.455 1.50 +X2Q C43 C44 C40 119.060 1.50 +X2Q C43 C44 H24 120.573 1.50 +X2Q C40 C44 H24 120.367 1.50 +X2Q C46 C45 C39 119.243 1.50 +X2Q C46 C45 H25 120.391 1.50 +X2Q C39 C45 H25 120.366 1.50 +X2Q C45 C46 C47 120.688 1.50 +X2Q C45 C46 H26 119.496 1.50 +X2Q C47 C46 H26 119.815 1.50 +X2Q C46 C47 C49 122.157 1.50 +X2Q C46 C47 C48 117.015 1.50 +X2Q C49 C47 C48 120.828 1.50 +X2Q C47 C48 N03 123.061 1.50 +X2Q C47 C48 H27 118.500 1.50 +X2Q N03 C48 H27 118.439 1.50 +X2Q C47 C49 N53 113.441 1.50 +X2Q C47 C49 H28 108.985 1.50 +X2Q C47 C49 H29 108.985 1.50 +X2Q N53 C49 H28 108.941 1.50 +X2Q N53 C49 H29 108.941 1.50 +X2Q H28 C49 H29 107.905 1.50 +X2Q N53 C54 C55 115.998 2.17 +X2Q N53 C54 O57 122.384 1.50 +X2Q C55 C54 O57 121.618 1.50 +X2Q C56 C55 C54 112.904 3.00 +X2Q C56 C55 H30 109.012 1.50 +X2Q C56 C55 H31 109.012 1.50 +X2Q C54 C55 H30 108.683 1.50 +X2Q C54 C55 H31 108.683 1.50 +X2Q H30 C55 H31 108.265 1.50 +X2Q C58 C56 C55 113.705 2.48 +X2Q C58 C56 H32 108.886 1.50 +X2Q C58 C56 H33 108.886 1.50 +X2Q C55 C56 H32 108.651 1.50 +X2Q C55 C56 H33 108.651 1.50 +X2Q H32 C56 H33 107.667 2.49 +X2Q C59 C58 C56 121.652 3.00 +X2Q C59 C58 C63 116.697 1.50 +X2Q C56 C58 C63 121.652 3.00 +X2Q C60 C59 C58 119.668 1.50 +X2Q C60 C59 H34 120.215 1.50 +X2Q C58 C59 H34 120.118 1.50 +X2Q C59 C60 N61 123.609 1.50 +X2Q C59 C60 H35 118.365 1.50 +X2Q N61 C60 H35 118.027 1.50 +X2Q N61 C62 C63 123.609 1.50 +X2Q N61 C62 H36 118.027 1.50 +X2Q C63 C62 H36 118.365 1.50 +X2Q C58 C63 C62 119.668 1.50 +X2Q C58 C63 H37 120.118 1.50 +X2Q C62 C63 H37 120.215 1.50 +X2Q C09 N01 C05 118.143 1.50 +X2Q C30 N02 C26 118.143 1.50 +X2Q C39 N03 C48 117.997 1.50 +X2Q C40 N04 C41 117.421 1.50 +X2Q C49 N53 C54 122.965 2.13 +X2Q C49 N53 H38 118.591 3.00 +X2Q C54 N53 H38 118.443 2.87 +X2Q C60 N61 C62 116.751 2.24 +X2Q C17 S51 C14 100.467 2.65 +X2Q C25 S52 C24 100.467 2.65 +X2Q C15 IR50 C22 88.15 2.82 +X2Q C15 IR50 N01 87.52 7.25 +X2Q C15 IR50 N03 172.9 3.32 +X2Q C15 IR50 N04 97.34 4.18 +X2Q C15 IR50 N02 87.52 7.25 +X2Q C22 IR50 N01 87.52 7.25 +X2Q C22 IR50 N03 97.34 4.18 +X2Q C22 IR50 N04 172.9 3.32 +X2Q C22 IR50 N02 87.52 7.25 +X2Q N01 IR50 N03 92.71 4.98 +X2Q N01 IR50 N04 92.71 4.98 +X2Q N01 IR50 N02 172.64 2.23 +X2Q N03 IR50 N04 77.38 5.81 +X2Q N03 IR50 N02 92.71 4.98 +X2Q N04 IR50 N02 92.71 4.98 loop_ _chem_comp_tor.comp_id @@ -560,242 +571,232 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X2Q const_193 N01 C05 C06 C07 0.000 0.0 1 -X2Q const_196 C14 C05 C06 H1 0.000 0.0 1 -X2Q const_sp2_sp2_1 C06 C05 N01 C09 0.000 0.0 1 -X2Q sp2_sp2_189 C06 C05 C14 C15 180.000 5.0 2 -X2Q sp2_sp2_192 N01 C05 C14 S51 180.000 5.0 2 -X2Q other_tor_4 C14 C15 C16 C21 180.000 20.0 1 -X2Q const_33 C21 C16 C17 C18 0.000 0.0 1 -X2Q const_36 C15 C16 C17 S51 0.000 0.0 1 -X2Q const_37 C17 C16 C21 C20 0.000 0.0 1 -X2Q const_40 C15 C16 C21 H10 0.000 0.0 1 -X2Q const_53 C16 C17 C18 C19 0.000 0.0 1 -X2Q const_56 S51 C17 C18 H7 0.000 0.0 1 -X2Q const_49 C17 C18 C19 C20 0.000 0.0 1 -X2Q const_52 H7 C18 C19 H8 0.000 0.0 1 -X2Q const_45 C18 C19 C20 C21 0.000 0.0 1 -X2Q const_48 H8 C19 C20 H9 0.000 0.0 1 -X2Q const_41 C19 C20 C21 C16 0.000 0.0 1 -X2Q const_44 H9 C20 C21 H10 0.000 0.0 1 -X2Q other_tor_7 C25 C22 C23 C24 0.000 20.0 1 -X2Q other_tor_6 C23 C22 C25 C26 180.000 20.0 1 -X2Q const_57 C22 C23 C24 S52 0.000 0.0 1 -X2Q const_60 C38 C23 C24 C35 0.000 0.0 1 -X2Q const_201 C24 C23 C38 C37 0.000 0.0 1 -X2Q const_204 C22 C23 C38 H20 0.000 0.0 1 -X2Q const_61 C23 C24 C35 C36 0.000 0.0 1 -X2Q const_64 S52 C24 C35 H17 0.000 0.0 1 -X2Q const_13 C05 C06 C07 C08 0.000 0.0 1 -X2Q const_16 H1 C06 C07 H2 0.000 0.0 1 -X2Q sp2_sp2_185 C22 C25 C26 C27 180.000 5.0 2 -X2Q sp2_sp2_188 S52 C25 C26 N02 180.000 5.0 2 -X2Q const_181 N02 C26 C27 C28 0.000 0.0 1 -X2Q const_184 C25 C26 C27 H11 0.000 0.0 1 -X2Q const_77 C27 C26 N02 C30 0.000 0.0 1 -X2Q const_89 C26 C27 C28 C29 0.000 0.0 1 -X2Q const_92 H11 C27 C28 H12 0.000 0.0 1 -X2Q const_85 C27 C28 C29 C30 0.000 0.0 1 -X2Q const_88 H12 C28 C29 C34 0.000 0.0 1 -X2Q const_81 C34 C29 C30 C31 0.000 0.0 1 -X2Q const_84 C28 C29 C30 N02 0.000 0.0 1 -X2Q const_93 C30 C29 C34 C33 0.000 0.0 1 -X2Q const_96 C28 C29 C34 H16 0.000 0.0 1 -X2Q const_109 C29 C30 C31 C32 0.000 0.0 1 -X2Q const_112 N02 C30 C31 H13 0.000 0.0 1 -X2Q const_79 C29 C30 N02 C26 0.000 0.0 1 -X2Q const_105 C30 C31 C32 C33 0.000 0.0 1 -X2Q const_108 H13 C31 C32 H14 0.000 0.0 1 -X2Q const_101 C31 C32 C33 C34 0.000 0.0 1 -X2Q const_104 H14 C32 C33 H15 0.000 0.0 1 -X2Q const_97 C32 C33 C34 C29 0.000 0.0 1 -X2Q const_100 H15 C33 C34 H16 0.000 0.0 1 -X2Q const_sp2_sp2_9 C06 C07 C08 C09 0.000 0.0 1 -X2Q const_12 H2 C07 C08 C13 0.000 0.0 1 -X2Q const_65 C24 C35 C36 C37 0.000 0.0 1 -X2Q const_68 H17 C35 C36 H18 0.000 0.0 1 -X2Q const_69 C35 C36 C37 C38 0.000 0.0 1 -X2Q const_72 H18 C36 C37 H19 0.000 0.0 1 -X2Q const_73 C36 C37 C38 C23 0.000 0.0 1 -X2Q const_76 H19 C37 C38 H20 0.000 0.0 1 -X2Q sp2_sp2_165 C45 C39 C40 C44 180.000 5.0 2 -X2Q sp2_sp2_168 N03 C39 C40 N04 180.000 5.0 2 -X2Q const_113 N03 C39 C45 C46 0.000 0.0 1 -X2Q const_116 C40 C39 C45 H25 0.000 0.0 1 -X2Q const_171 C45 C39 N03 C48 0.000 0.0 1 -X2Q const_131 N04 C40 C44 C43 0.000 0.0 1 -X2Q const_134 C39 C40 C44 H24 0.000 0.0 1 -X2Q const_169 C44 C40 N04 C41 0.000 0.0 1 -X2Q const_143 N04 C41 C42 C43 0.000 0.0 1 -X2Q const_146 H21 C41 C42 H22 0.000 0.0 1 -X2Q const_147 C42 C41 N04 C40 0.000 0.0 1 -X2Q const_139 C41 C42 C43 C44 0.000 0.0 1 -X2Q const_142 H22 C42 C43 H23 0.000 0.0 1 -X2Q const_135 C42 C43 C44 C40 0.000 0.0 1 -X2Q const_138 H23 C43 C44 H24 0.000 0.0 1 -X2Q const_sp2_sp2_5 C13 C08 C09 C10 0.000 0.0 1 -X2Q const_sp2_sp2_8 C07 C08 C09 N01 0.000 0.0 1 -X2Q const_197 C09 C08 C13 C12 0.000 0.0 1 -X2Q const_200 C07 C08 C13 H6 0.000 0.0 1 -X2Q const_117 C39 C45 C46 C47 0.000 0.0 1 -X2Q const_120 H25 C45 C46 H26 0.000 0.0 1 -X2Q const_121 C45 C46 C47 C48 0.000 0.0 1 -X2Q const_124 H26 C46 C47 C49 0.000 0.0 1 -X2Q const_125 C46 C47 C48 N03 0.000 0.0 1 -X2Q const_128 C49 C47 C48 H27 0.000 0.0 1 -X2Q sp2_sp3_8 C46 C47 C49 N53 -90.000 20.0 6 -X2Q const_129 C47 C48 N03 C39 0.000 0.0 1 -X2Q sp2_sp3_14 C54 N53 C49 C47 120.000 20.0 6 -X2Q sp2_sp3_26 N53 C54 C55 C56 120.000 20.0 6 -X2Q sp2_sp2_173 C55 C54 N53 C49 180.000 5.0 2 -X2Q sp2_sp2_176 O57 C54 N53 H38 180.000 5.0 2 -X2Q sp3_sp3_1 C54 C55 C56 C58 180.000 10.0 3 -X2Q sp2_sp3_20 C59 C58 C56 C55 -90.000 20.0 6 -X2Q const_149 C63 C58 C59 C60 0.000 0.0 1 -X2Q const_152 C56 C58 C59 H34 0.000 0.0 1 -X2Q const_177 C59 C58 C63 C62 0.000 0.0 1 -X2Q const_180 C56 C58 C63 H37 0.000 0.0 1 -X2Q const_153 C58 C59 C60 N61 0.000 0.0 1 -X2Q const_156 H34 C59 C60 H35 0.000 0.0 1 -X2Q const_17 C08 C09 C10 C11 0.000 0.0 1 -X2Q const_20 N01 C09 C10 H3 0.000 0.0 1 -X2Q const_sp2_sp2_3 C08 C09 N01 C05 0.000 0.0 1 -X2Q const_157 C59 C60 N61 C62 0.000 0.0 1 -X2Q const_161 N61 C62 C63 C58 0.000 0.0 1 -X2Q const_164 H36 C62 C63 H37 0.000 0.0 1 -X2Q const_159 C63 C62 N61 C60 0.000 0.0 1 -X2Q const_21 C09 C10 C11 C12 0.000 0.0 1 -X2Q const_24 H3 C10 C11 H4 0.000 0.0 1 -X2Q const_25 C10 C11 C12 C13 0.000 0.0 1 -X2Q const_28 H4 C11 C12 H5 0.000 0.0 1 -X2Q const_29 C11 C12 C13 C08 0.000 0.0 1 -X2Q const_32 H5 C12 C13 H6 0.000 0.0 1 -X2Q other_tor_2 C16 C15 C14 C05 180.000 20.0 1 +X2Q const_0 N01 C05 C06 C07 0.000 0.0 1 +X2Q const_1 C14 C05 N01 C09 180.000 0.0 1 +X2Q sp2_sp2_1 N01 C05 C14 C15 0.000 5.0 2 +X2Q const_2 C14 C15 C16 C21 180.000 0.0 1 +X2Q const_3 C21 C16 C17 C18 0.000 0.0 1 +X2Q const_4 C15 C16 C21 C20 180.000 0.0 1 +X2Q const_5 C16 C17 C18 C19 0.000 0.0 1 +X2Q const_6 C16 C17 S51 C14 0.000 0.0 1 +X2Q const_7 C17 C18 C19 C20 0.000 0.0 1 +X2Q const_8 C18 C19 C20 C21 0.000 0.0 1 +X2Q const_9 C19 C20 C21 C16 0.000 0.0 1 +X2Q const_10 C25 C22 C23 C24 0.000 0.0 1 +X2Q const_11 C23 C22 C25 C26 180.000 0.0 1 +X2Q const_12 C22 C23 C24 S52 0.000 0.0 1 +X2Q const_13 C22 C23 C38 C37 180.000 0.0 1 +X2Q const_14 S52 C24 C35 C36 180.000 0.0 1 +X2Q const_15 C23 C24 S52 C25 0.000 0.0 1 +X2Q const_16 C05 C06 C07 C08 0.000 0.0 1 +X2Q sp2_sp2_2 C22 C25 C26 N02 0.000 5.0 2 +X2Q const_17 C26 C25 S52 C24 180.000 0.0 1 +X2Q const_18 N02 C26 C27 C28 0.000 0.0 1 +X2Q const_19 C27 C26 N02 C30 0.000 0.0 1 +X2Q const_20 C26 C27 C28 C29 0.000 0.0 1 +X2Q const_21 C27 C28 C29 C34 180.000 0.0 1 +X2Q const_22 C34 C29 C30 C31 0.000 0.0 1 +X2Q const_23 C30 C29 C34 C33 0.000 0.0 1 +X2Q const_24 C29 C30 C31 C32 0.000 0.0 1 +X2Q const_25 C31 C30 N02 C26 180.000 0.0 1 +X2Q const_26 C30 C31 C32 C33 0.000 0.0 1 +X2Q const_27 C31 C32 C33 C34 0.000 0.0 1 +X2Q const_28 C32 C33 C34 C29 0.000 0.0 1 +X2Q const_29 C06 C07 C08 C09 0.000 0.0 1 +X2Q const_30 C24 C35 C36 C37 0.000 0.0 1 +X2Q const_31 C35 C36 C37 C38 0.000 0.0 1 +X2Q const_32 C36 C37 C38 C23 0.000 0.0 1 +X2Q sp2_sp2_3 C45 C39 C40 C44 180.000 5.0 2 +X2Q const_33 C40 C39 C45 C46 180.000 0.0 1 +X2Q const_34 C45 C39 N03 C48 0.000 0.0 1 +X2Q const_35 C39 C40 C44 C43 180.000 0.0 1 +X2Q const_36 C44 C40 N04 C41 0.000 0.0 1 +X2Q const_37 N04 C41 C42 C43 0.000 0.0 1 +X2Q const_38 C42 C41 N04 C40 0.000 0.0 1 +X2Q const_39 C41 C42 C43 C44 0.000 0.0 1 +X2Q const_40 C42 C43 C44 C40 0.000 0.0 1 +X2Q const_41 C13 C08 C09 C10 0.000 0.0 1 +X2Q const_42 C09 C08 C13 C12 0.000 0.0 1 +X2Q const_43 C39 C45 C46 C47 0.000 0.0 1 +X2Q const_44 C45 C46 C47 C49 180.000 0.0 1 +X2Q const_45 C49 C47 C48 N03 180.000 0.0 1 +X2Q sp2_sp3_1 C46 C47 C49 N53 -90.000 20.0 6 +X2Q const_46 C47 C48 N03 C39 0.000 0.0 1 +X2Q sp2_sp3_2 C54 N53 C49 C47 120.000 20.0 6 +X2Q sp2_sp3_3 N53 C54 C55 C56 120.000 20.0 6 +X2Q sp2_sp2_4 C55 C54 N53 C49 180.000 5.0 2 +X2Q sp3_sp3_1 C54 C55 C56 C58 180.000 10.0 3 +X2Q sp2_sp3_4 C59 C58 C56 C55 -90.000 20.0 6 +X2Q const_47 C56 C58 C59 C60 180.000 0.0 1 +X2Q const_48 C56 C58 C63 C62 180.000 0.0 1 +X2Q const_49 C58 C59 C60 N61 0.000 0.0 1 +X2Q const_50 N01 C09 C10 C11 180.000 0.0 1 +X2Q const_51 C10 C09 N01 C05 180.000 0.0 1 +X2Q const_52 C59 C60 N61 C62 0.000 0.0 1 +X2Q const_53 N61 C62 C63 C58 0.000 0.0 1 +X2Q const_54 C63 C62 N61 C60 0.000 0.0 1 +X2Q const_55 C09 C10 C11 C12 0.000 0.0 1 +X2Q const_56 C10 C11 C12 C13 0.000 0.0 1 +X2Q const_57 C11 C12 C13 C08 0.000 0.0 1 +X2Q const_58 C05 C14 C15 C16 180.000 0.0 1 +X2Q const_59 C15 C14 S51 C17 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X2Q plan-1 C05 0.020 -X2Q plan-1 C06 0.020 -X2Q plan-1 C07 0.020 -X2Q plan-1 C08 0.020 -X2Q plan-1 C09 0.020 -X2Q plan-1 C10 0.020 -X2Q plan-1 C13 0.020 -X2Q plan-1 C14 0.020 -X2Q plan-1 H1 0.020 -X2Q plan-1 H2 0.020 -X2Q plan-1 N01 0.020 -X2Q plan-2 C15 0.020 -X2Q plan-2 C16 0.020 -X2Q plan-2 C17 0.020 -X2Q plan-2 C18 0.020 -X2Q plan-2 C19 0.020 -X2Q plan-2 C20 0.020 -X2Q plan-2 C21 0.020 -X2Q plan-2 H10 0.020 -X2Q plan-2 H7 0.020 -X2Q plan-2 H8 0.020 -X2Q plan-2 H9 0.020 -X2Q plan-2 S51 0.020 -X2Q plan-3 C22 0.020 -X2Q plan-3 C23 0.020 -X2Q plan-3 C24 0.020 -X2Q plan-3 C35 0.020 -X2Q plan-3 C36 0.020 -X2Q plan-3 C37 0.020 -X2Q plan-3 C38 0.020 -X2Q plan-3 H17 0.020 -X2Q plan-3 H18 0.020 -X2Q plan-3 H19 0.020 -X2Q plan-3 H20 0.020 -X2Q plan-3 S52 0.020 -X2Q plan-4 C25 0.020 -X2Q plan-4 C26 0.020 -X2Q plan-4 C27 0.020 -X2Q plan-4 C28 0.020 -X2Q plan-4 C29 0.020 -X2Q plan-4 C30 0.020 -X2Q plan-4 C31 0.020 -X2Q plan-4 C34 0.020 -X2Q plan-4 H11 0.020 -X2Q plan-4 H12 0.020 -X2Q plan-4 N02 0.020 -X2Q plan-5 C28 0.020 -X2Q plan-5 C29 0.020 -X2Q plan-5 C30 0.020 -X2Q plan-5 C31 0.020 -X2Q plan-5 C32 0.020 -X2Q plan-5 C33 0.020 -X2Q plan-5 C34 0.020 -X2Q plan-5 H13 0.020 -X2Q plan-5 H14 0.020 -X2Q plan-5 H15 0.020 -X2Q plan-5 H16 0.020 -X2Q plan-5 N02 0.020 -X2Q plan-6 C39 0.020 -X2Q plan-6 C40 0.020 -X2Q plan-6 C45 0.020 -X2Q plan-6 C46 0.020 -X2Q plan-6 C47 0.020 -X2Q plan-6 C48 0.020 -X2Q plan-6 C49 0.020 -X2Q plan-6 H25 0.020 -X2Q plan-6 H26 0.020 -X2Q plan-6 H27 0.020 -X2Q plan-6 N03 0.020 -X2Q plan-7 C39 0.020 -X2Q plan-7 C40 0.020 -X2Q plan-7 C41 0.020 -X2Q plan-7 C42 0.020 -X2Q plan-7 C43 0.020 -X2Q plan-7 C44 0.020 -X2Q plan-7 H21 0.020 -X2Q plan-7 H22 0.020 -X2Q plan-7 H23 0.020 -X2Q plan-7 H24 0.020 -X2Q plan-7 N04 0.020 -X2Q plan-8 C07 0.020 -X2Q plan-8 C08 0.020 -X2Q plan-8 C09 0.020 -X2Q plan-8 C10 0.020 -X2Q plan-8 C11 0.020 -X2Q plan-8 C12 0.020 -X2Q plan-8 C13 0.020 -X2Q plan-8 H3 0.020 -X2Q plan-8 H4 0.020 -X2Q plan-8 H5 0.020 -X2Q plan-8 H6 0.020 -X2Q plan-8 N01 0.020 -X2Q plan-9 C56 0.020 -X2Q plan-9 C58 0.020 -X2Q plan-9 C59 0.020 -X2Q plan-9 C60 0.020 -X2Q plan-9 C62 0.020 -X2Q plan-9 C63 0.020 -X2Q plan-9 H34 0.020 -X2Q plan-9 H35 0.020 -X2Q plan-9 H36 0.020 -X2Q plan-9 H37 0.020 -X2Q plan-9 N61 0.020 -X2Q plan-10 C05 0.020 -X2Q plan-10 C14 0.020 -X2Q plan-10 C15 0.020 -X2Q plan-10 S51 0.020 -X2Q plan-11 C22 0.020 -X2Q plan-11 C25 0.020 -X2Q plan-11 C26 0.020 -X2Q plan-11 S52 0.020 -X2Q plan-12 C54 0.020 -X2Q plan-12 C55 0.020 -X2Q plan-12 N53 0.020 -X2Q plan-12 O57 0.020 -X2Q plan-13 C49 0.020 -X2Q plan-13 C54 0.020 -X2Q plan-13 H38 0.020 -X2Q plan-13 N53 0.020 +X2Q plan-14 IR50 0.060 +X2Q plan-14 N04 0.060 +X2Q plan-14 C40 0.060 +X2Q plan-14 C41 0.060 +X2Q plan-15 IR50 0.060 +X2Q plan-15 N03 0.060 +X2Q plan-15 C39 0.060 +X2Q plan-15 C48 0.060 +X2Q plan-16 IR50 0.060 +X2Q plan-16 N02 0.060 +X2Q plan-16 C30 0.060 +X2Q plan-16 C26 0.060 +X2Q plan-17 IR50 0.060 +X2Q plan-17 C15 0.060 +X2Q plan-17 C16 0.060 +X2Q plan-17 C14 0.060 +X2Q plan-18 IR50 0.060 +X2Q plan-18 N01 0.060 +X2Q plan-18 C09 0.060 +X2Q plan-18 C05 0.060 +X2Q plan-19 IR50 0.060 +X2Q plan-19 C22 0.060 +X2Q plan-19 C25 0.060 +X2Q plan-19 C23 0.060 +X2Q plan-1 C05 0.020 +X2Q plan-1 C06 0.020 +X2Q plan-1 C07 0.020 +X2Q plan-1 C08 0.020 +X2Q plan-1 C09 0.020 +X2Q plan-1 C10 0.020 +X2Q plan-1 C13 0.020 +X2Q plan-1 C14 0.020 +X2Q plan-1 H1 0.020 +X2Q plan-1 H2 0.020 +X2Q plan-1 N01 0.020 +X2Q plan-2 C05 0.020 +X2Q plan-2 C14 0.020 +X2Q plan-2 C15 0.020 +X2Q plan-2 C16 0.020 +X2Q plan-2 C17 0.020 +X2Q plan-2 C18 0.020 +X2Q plan-2 C21 0.020 +X2Q plan-2 S51 0.020 +X2Q plan-3 C15 0.020 +X2Q plan-3 C16 0.020 +X2Q plan-3 C17 0.020 +X2Q plan-3 C18 0.020 +X2Q plan-3 C19 0.020 +X2Q plan-3 C20 0.020 +X2Q plan-3 C21 0.020 +X2Q plan-3 H10 0.020 +X2Q plan-3 H7 0.020 +X2Q plan-3 H8 0.020 +X2Q plan-3 H9 0.020 +X2Q plan-3 S51 0.020 +X2Q plan-4 C22 0.020 +X2Q plan-4 C23 0.020 +X2Q plan-4 C24 0.020 +X2Q plan-4 C25 0.020 +X2Q plan-4 C26 0.020 +X2Q plan-4 C35 0.020 +X2Q plan-4 C38 0.020 +X2Q plan-4 S52 0.020 +X2Q plan-5 C22 0.020 +X2Q plan-5 C23 0.020 +X2Q plan-5 C24 0.020 +X2Q plan-5 C35 0.020 +X2Q plan-5 C36 0.020 +X2Q plan-5 C37 0.020 +X2Q plan-5 C38 0.020 +X2Q plan-5 H17 0.020 +X2Q plan-5 H18 0.020 +X2Q plan-5 H19 0.020 +X2Q plan-5 H20 0.020 +X2Q plan-5 S52 0.020 +X2Q plan-6 C25 0.020 +X2Q plan-6 C26 0.020 +X2Q plan-6 C27 0.020 +X2Q plan-6 C28 0.020 +X2Q plan-6 C29 0.020 +X2Q plan-6 C30 0.020 +X2Q plan-6 C31 0.020 +X2Q plan-6 C34 0.020 +X2Q plan-6 H11 0.020 +X2Q plan-6 H12 0.020 +X2Q plan-6 N02 0.020 +X2Q plan-7 C28 0.020 +X2Q plan-7 C29 0.020 +X2Q plan-7 C30 0.020 +X2Q plan-7 C31 0.020 +X2Q plan-7 C32 0.020 +X2Q plan-7 C33 0.020 +X2Q plan-7 C34 0.020 +X2Q plan-7 H13 0.020 +X2Q plan-7 H14 0.020 +X2Q plan-7 H15 0.020 +X2Q plan-7 H16 0.020 +X2Q plan-7 N02 0.020 +X2Q plan-8 C39 0.020 +X2Q plan-8 C40 0.020 +X2Q plan-8 C45 0.020 +X2Q plan-8 C46 0.020 +X2Q plan-8 C47 0.020 +X2Q plan-8 C48 0.020 +X2Q plan-8 C49 0.020 +X2Q plan-8 H25 0.020 +X2Q plan-8 H26 0.020 +X2Q plan-8 H27 0.020 +X2Q plan-8 N03 0.020 +X2Q plan-9 C39 0.020 +X2Q plan-9 C40 0.020 +X2Q plan-9 C41 0.020 +X2Q plan-9 C42 0.020 +X2Q plan-9 C43 0.020 +X2Q plan-9 C44 0.020 +X2Q plan-9 H21 0.020 +X2Q plan-9 H22 0.020 +X2Q plan-9 H23 0.020 +X2Q plan-9 H24 0.020 +X2Q plan-9 N04 0.020 +X2Q plan-10 C07 0.020 +X2Q plan-10 C08 0.020 +X2Q plan-10 C09 0.020 +X2Q plan-10 C10 0.020 +X2Q plan-10 C11 0.020 +X2Q plan-10 C12 0.020 +X2Q plan-10 C13 0.020 +X2Q plan-10 H3 0.020 +X2Q plan-10 H4 0.020 +X2Q plan-10 H5 0.020 +X2Q plan-10 H6 0.020 +X2Q plan-10 N01 0.020 +X2Q plan-11 C56 0.020 +X2Q plan-11 C58 0.020 +X2Q plan-11 C59 0.020 +X2Q plan-11 C60 0.020 +X2Q plan-11 C62 0.020 +X2Q plan-11 C63 0.020 +X2Q plan-11 H34 0.020 +X2Q plan-11 H35 0.020 +X2Q plan-11 H36 0.020 +X2Q plan-11 H37 0.020 +X2Q plan-11 N61 0.020 +X2Q plan-12 C54 0.020 +X2Q plan-12 C55 0.020 +X2Q plan-12 N53 0.020 +X2Q plan-12 O57 0.020 +X2Q plan-13 C49 0.020 +X2Q plan-13 C54 0.020 +X2Q plan-13 H38 0.020 +X2Q plan-13 N53 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -808,22 +809,22 @@ X2Q ring-1 C07 YES X2Q ring-1 C08 YES X2Q ring-1 C09 YES X2Q ring-1 N01 YES -X2Q ring-2 C14 NO -X2Q ring-2 C15 NO -X2Q ring-2 C16 NO -X2Q ring-2 C17 NO -X2Q ring-2 S51 NO +X2Q ring-2 C14 YES +X2Q ring-2 C15 YES +X2Q ring-2 C16 YES +X2Q ring-2 C17 YES +X2Q ring-2 S51 YES X2Q ring-3 C16 YES X2Q ring-3 C17 YES X2Q ring-3 C18 YES X2Q ring-3 C19 YES X2Q ring-3 C20 YES X2Q ring-3 C21 YES -X2Q ring-4 C22 NO -X2Q ring-4 C23 NO -X2Q ring-4 C24 NO -X2Q ring-4 C25 NO -X2Q ring-4 S52 NO +X2Q ring-4 C22 YES +X2Q ring-4 C23 YES +X2Q ring-4 C24 YES +X2Q ring-4 C25 YES +X2Q ring-4 S52 YES X2Q ring-5 C23 YES X2Q ring-5 C24 YES X2Q ring-5 C35 YES @@ -872,14 +873,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X2Q acedrg 289 "dictionary generator" -X2Q acedrg_database 12 "data source" -X2Q rdkit 2019.09.1 "Chemoinformatics tool" -X2Q servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X2Q servalcat 0.4.62 'optimization tool' +X2Q acedrg 311 'dictionary generator' +X2Q 'acedrg_database' 12 'data source' +X2Q rdkit 2019.09.1 'Chemoinformatics tool' +X2Q servalcat 0.4.93 'optimization tool' +X2Q metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X4E.cif b/x/X4E.cif index 6bb3cf28b8..995a48226d 100644 --- a/x/X4E.cif +++ b/x/X4E.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X4E X4E . NON-POLYMER 100 62 . data_comp_X4E - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,115 +20,115 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X4E IR61 IR61 IR IR 2.00 -12.681 -32.806 -11.214 -X4E C06 C06 C CR16 0 -21.618 -27.423 -11.879 -X4E C07 C07 C CR6 0 -10.352 -33.108 -12.355 -X4E C08 C08 C CR16 0 -9.025 -32.900 -11.924 -X4E C09 C09 C CR16 0 -8.464 -31.663 -12.021 -X4E C10 C10 C CR66 0 -9.219 -30.618 -12.579 -X4E C11 C11 C CR66 0 -10.550 -30.889 -13.000 -X4E C12 C12 C CR16 0 -11.291 -29.825 -13.567 -X4E C13 C13 C CR16 0 -10.741 -28.583 -13.700 -X4E C14 C14 C CR16 0 -9.431 -28.327 -13.282 -X4E C15 C15 C CR16 0 -8.686 -29.317 -12.728 -X4E C16 C16 C CR5 0 -10.900 -34.405 -12.238 -X4E C17 C17 C CR5 -1 -11.891 -34.700 -11.362 -X4E C18 C18 C CR56 0 -12.574 -35.967 -11.761 -X4E C19 C19 C CR56 0 -11.866 -36.652 -12.774 -X4E C20 C20 C CR16 0 -12.331 -37.851 -13.298 -X4E C21 C21 C CR16 0 -13.514 -38.368 -12.796 -X4E C22 C22 C CR16 0 -14.216 -37.704 -11.802 -X4E C23 C23 C CR16 0 -13.759 -36.504 -11.281 -X4E C24 C24 C CR5 -1 -13.133 -31.586 -9.649 -X4E C25 C25 C CR56 0 -12.954 -30.781 -8.409 -X4E C26 C26 C CR56 0 -12.710 -29.425 -8.694 -X4E C27 C27 C CR5 0 -13.319 -30.764 -10.814 -X4E C28 C28 C CR6 0 -13.941 -31.038 -12.158 -X4E C29 C29 C CR16 0 -14.910 -30.156 -12.709 -X4E C30 C30 C CR16 0 -15.477 -30.410 -13.948 -X4E C31 C31 C CR66 0 -15.072 -31.550 -14.669 -X4E C32 C32 C CR66 0 -14.100 -32.389 -14.077 -X4E C33 C33 C CR16 0 -13.670 -33.540 -14.769 -X4E C34 C34 C CR16 0 -14.188 -33.835 -15.995 -X4E C35 C35 C CR16 0 -15.153 -33.006 -16.585 -X4E C36 C36 C CR16 0 -15.590 -31.888 -15.941 -X4E C37 C37 C CR16 0 -12.516 -28.496 -7.681 -X4E C38 C38 C CR16 0 -12.560 -28.944 -6.371 -X4E C39 C39 C CR16 0 -12.795 -30.280 -6.081 -X4E C40 C40 C CR16 0 -12.997 -31.208 -7.090 -X4E C41 C41 C CR6 0 -14.509 -33.806 -9.188 -X4E C42 C42 C CR6 0 -13.099 -34.189 -8.826 -X4E C43 C43 C CR16 0 -10.838 -33.689 -8.916 -X4E C44 C44 C CR16 0 -10.501 -34.783 -8.159 -X4E C45 C45 C CR16 0 -11.507 -35.593 -7.703 -X4E C46 C46 C CR16 0 -12.815 -35.303 -8.030 -X4E C47 C47 C CR16 0 -15.542 -33.987 -8.270 -X4E C48 C48 C CR16 0 -16.825 -33.621 -8.611 -X4E C49 C49 C CR6 0 -17.082 -33.069 -9.838 -X4E C50 C50 C CR16 0 -16.008 -32.892 -10.687 -X4E C51 C51 C CH2 0 -18.468 -32.616 -10.238 -X4E C52 C52 C C 0 -18.623 -30.598 -8.820 -X4E C53 C53 C CH2 0 -18.041 -29.200 -8.749 -X4E C54 C54 C CH2 0 -19.080 -28.105 -8.530 -X4E C55 C55 C CR6 0 -19.965 -27.842 -9.741 -X4E C56 C56 C CR16 0 -21.227 -28.415 -9.859 -X4E C58 C58 C CR16 0 -20.393 -26.810 -11.861 -X4E C59 C59 C CR16 0 -19.560 -27.021 -10.782 -X4E N01 N01 N NRD6 0 -11.134 -32.170 -12.854 -X4E N02 N02 N NRD6 0 -13.556 -32.114 -12.836 -X4E N03 N03 N NRD6 0 -14.738 -33.204 -10.385 -X4E N04 N04 N NRD6 0 -12.098 -33.400 -9.302 -X4E N05 N05 N NH1 0 -18.655 -31.184 -10.022 -X4E N57 N57 N NRD6 0 -22.051 -28.221 -10.899 -X4E O60 O60 O O 0 -18.937 -31.196 -7.781 -X4E S62 S62 S S2 0 -10.436 -35.769 -13.199 -X4E S63 S63 S S2 0 -12.720 -29.184 -10.411 -X4E H1 H1 H H 0 -22.185 -27.277 -12.617 -X4E H2 H2 H H 0 -8.522 -33.637 -11.541 -X4E H3 H3 H H 0 -7.575 -31.515 -11.741 -X4E H4 H4 H H 0 -12.167 -29.975 -13.861 -X4E H5 H5 H H 0 -11.252 -27.887 -14.081 -X4E H6 H6 H H 0 -9.065 -27.462 -13.383 -X4E H7 H7 H H 0 -7.803 -29.139 -12.455 -X4E H8 H8 H H 0 -11.852 -38.302 -13.972 -X4E H9 H9 H H 0 -13.847 -39.182 -13.135 -X4E H10 H10 H H 0 -15.020 -38.075 -11.477 -X4E H11 H11 H H 0 -14.246 -36.073 -10.611 -X4E H12 H12 H H 0 -15.184 -29.375 -12.205 -X4E H13 H13 H H 0 -16.122 -29.824 -14.308 -X4E H14 H14 H H 0 -13.020 -34.103 -14.380 -X4E H15 H15 H H 0 -13.894 -34.608 -16.451 -X4E H16 H16 H H 0 -15.502 -33.224 -17.434 -X4E H17 H17 H H 0 -16.237 -31.339 -16.347 -X4E H18 H18 H H 0 -12.356 -27.589 -7.880 -X4E H19 H19 H H 0 -12.428 -28.332 -5.666 -X4E H20 H20 H H 0 -12.821 -30.561 -5.181 -X4E H21 H21 H H 0 -13.153 -32.111 -6.879 -X4E H22 H22 H H 0 -10.144 -33.144 -9.245 -X4E H23 H23 H H 0 -9.600 -34.966 -7.950 -X4E H24 H24 H H 0 -11.308 -36.345 -7.169 -X4E H25 H25 H H 0 -13.511 -35.857 -7.717 -X4E H26 H26 H H 0 -15.374 -34.379 -7.428 -X4E H27 H27 H H 0 -17.529 -33.756 -7.997 -X4E H28 H28 H H 0 -16.180 -32.499 -11.526 -X4E H29 H29 H H 0 -19.136 -33.110 -9.715 -X4E H30 H30 H H 0 -18.615 -32.820 -11.186 -X4E H31 H31 H H 0 -17.561 -29.016 -9.573 -X4E H32 H32 H H 0 -17.402 -29.172 -8.018 -X4E H33 H33 H H 0 -18.614 -27.274 -8.292 -X4E H34 H34 H H 0 -19.645 -28.355 -7.767 -X4E H35 H35 H H 0 -21.527 -28.980 -9.161 -X4E H36 H36 H H 0 -20.124 -26.254 -12.573 -X4E H37 H37 H H 0 -18.711 -26.609 -10.749 -X4E H38 H38 H H 0 -18.669 -30.686 -10.755 +X4E IR61 IR61 IR IR 2.00 -12.949 -32.681 -11.197 +X4E C06 C06 C CR16 0 -20.986 -26.080 -11.513 +X4E C07 C07 C CR6 0 -10.450 -33.090 -12.373 +X4E C08 C08 C CR16 0 -9.089 -33.020 -12.797 +X4E C09 C09 C CR16 0 -8.443 -31.831 -12.798 +X4E C10 C10 C CR66 0 -9.133 -30.684 -12.386 +X4E C11 C11 C CR66 0 -10.486 -30.815 -11.971 +X4E C12 C12 C CR16 0 -11.143 -29.632 -11.565 +X4E C13 C13 C CR16 0 -10.510 -28.424 -11.573 +X4E C14 C14 C CR16 0 -9.183 -28.312 -11.982 +X4E C15 C15 C CR16 0 -8.504 -29.417 -12.379 +X4E C16 C16 C CR5 0 -11.138 -34.382 -12.355 +X4E C17 C17 C CR5 -1 -12.394 -34.625 -11.838 +X4E C18 C18 C CR56 0 -12.828 -35.976 -11.979 +X4E C19 C19 C CR56 0 -11.872 -36.780 -12.624 +X4E C20 C20 C CR16 0 -12.090 -38.137 -12.862 +X4E C21 C21 C CR16 0 -13.280 -38.686 -12.451 +X4E C22 C22 C CR16 0 -14.239 -37.905 -11.812 +X4E C23 C23 C CR16 0 -14.027 -36.564 -11.571 +X4E C24 C24 C CR5 -1 -13.649 -31.044 -9.987 +X4E C25 C25 C CR56 0 -13.431 -30.360 -8.762 +X4E C26 C26 C CR56 0 -13.959 -29.057 -8.773 +X4E C27 C27 C CR5 0 -14.357 -30.311 -10.921 +X4E C28 C28 C CR6 0 -14.677 -30.750 -12.281 +X4E C29 C29 C CR16 0 -15.640 -30.040 -13.055 +X4E C30 C30 C CR16 0 -15.950 -30.470 -14.302 +X4E C31 C31 C CR66 0 -15.305 -31.608 -14.810 +X4E C32 C32 C CR66 0 -14.352 -32.272 -13.993 +X4E C33 C33 C CR16 0 -13.720 -33.413 -14.535 +X4E C34 C34 C CR16 0 -14.015 -33.858 -15.789 +X4E C35 C35 C CR16 0 -14.954 -33.198 -16.582 +X4E C36 C36 C CR16 0 -15.585 -32.094 -16.108 +X4E C37 C37 C CR16 0 -13.850 -28.215 -7.667 +X4E C38 C38 C CR16 0 -13.206 -28.687 -6.550 +X4E C39 C39 C CR16 0 -12.678 -29.975 -6.523 +X4E C40 C40 C CR16 0 -12.784 -30.814 -7.612 +X4E C41 C41 C CR6 0 -14.431 -34.058 -9.189 +X4E C42 C42 C CR6 0 -13.001 -34.298 -8.860 +X4E C43 C43 C CR16 0 -10.830 -33.624 -9.182 +X4E C44 C44 C CR16 0 -10.346 -34.552 -8.290 +X4E C45 C45 C CR16 0 -11.238 -35.361 -7.641 +X4E C46 C46 C CR16 0 -12.580 -35.227 -7.905 +X4E C47 C47 C CR16 0 -15.477 -34.422 -8.344 +X4E C48 C48 C CR16 0 -16.772 -34.146 -8.725 +X4E C49 C49 C CR6 0 -17.021 -33.571 -9.943 +X4E C50 C50 C CR16 0 -15.931 -33.247 -10.723 +X4E C51 C51 C CH2 0 -18.416 -33.202 -10.392 +X4E C52 C52 C C 0 -18.626 -31.157 -9.023 +X4E C53 C53 C CH2 0 -18.192 -29.703 -9.005 +X4E C54 C54 C CH2 0 -19.245 -28.666 -8.580 +X4E C55 C55 C CR6 0 -19.818 -27.732 -9.661 +X4E C56 C56 C CR16 0 -21.193 -27.550 -9.776 +X4E C58 C58 C CR16 0 -19.621 -26.177 -11.482 +X4E C59 C59 C CR16 0 -19.033 -26.997 -10.544 +X4E N01 N01 N NRD6 1 -11.151 -32.032 -11.950 +X4E N02 N02 N NRD6 1 -14.039 -31.842 -12.716 +X4E N03 N03 N NRD6 1 -14.651 -33.455 -10.374 +X4E N04 N04 N NRD6 1 -12.135 -33.498 -9.513 +X4E N05 N05 N NH1 0 -18.654 -31.770 -10.212 +X4E N57 N57 N NRD6 0 -21.782 -26.751 -10.679 +X4E O60 O60 O O 0 -18.953 -31.729 -7.972 +X4E S62 S62 S S2 0 -10.487 -35.848 -13.033 +X4E S63 S63 S S2 0 -14.705 -28.726 -10.289 +X4E H1 H1 H H 0 -21.384 -25.515 -12.153 +X4E H2 H2 H H 0 -8.636 -33.794 -13.067 +X4E H3 H3 H H 0 -7.546 -31.772 -13.082 +X4E H4 H4 H H 0 -12.011 -29.672 -11.298 +X4E H5 H5 H H 0 -10.980 -27.653 -11.296 +X4E H6 H6 H H 0 -8.757 -27.470 -11.982 +X4E H7 H7 H H 0 -7.609 -29.338 -12.656 +X4E H8 H8 H H 0 -11.440 -38.660 -13.296 +X4E H9 H9 H H 0 -13.450 -39.600 -12.603 +X4E H10 H10 H H 0 -15.048 -38.302 -11.538 +X4E H11 H11 H H 0 -14.689 -36.056 -11.142 +X4E H12 H12 H H 0 -16.072 -29.287 -12.701 +X4E H13 H13 H H 0 -16.584 -30.009 -14.825 +X4E H14 H14 H H 0 -13.097 -33.864 -14.038 +X4E H15 H15 H H 0 -13.576 -34.624 -16.125 +X4E H16 H16 H H 0 -15.146 -33.516 -17.450 +X4E H17 H17 H H 0 -16.219 -31.654 -16.646 +X4E H18 H18 H H 0 -14.207 -27.344 -7.688 +X4E H19 H19 H H 0 -13.122 -28.135 -5.791 +X4E H20 H20 H H 0 -12.242 -30.279 -5.746 +X4E H21 H21 H H 0 -12.421 -31.680 -7.575 +X4E H22 H22 H H 0 -10.209 -33.081 -9.631 +X4E H23 H23 H H 0 -9.421 -34.618 -8.121 +X4E H24 H24 H H 0 -10.937 -35.998 -7.014 +X4E H25 H25 H H 0 -13.201 -35.789 -7.473 +X4E H26 H26 H H 0 -15.308 -34.821 -7.507 +X4E H27 H27 H H 0 -17.488 -34.378 -8.155 +X4E H28 H28 H H 0 -16.105 -32.831 -11.544 +X4E H29 H29 H H 0 -19.077 -33.709 -9.873 +X4E H30 H30 H H 0 -18.526 -33.432 -11.340 +X4E H31 H31 H H 0 -17.867 -29.473 -9.889 +X4E H32 H32 H H 0 -17.440 -29.630 -8.395 +X4E H33 H33 H H 0 -18.849 -28.107 -7.876 +X4E H34 H34 H H 0 -19.988 -29.145 -8.150 +X4E H35 H35 H H 0 -21.758 -28.027 -9.185 +X4E H36 H36 H H 0 -19.092 -25.685 -12.088 +X4E H37 H37 H H 0 -18.093 -27.078 -10.511 +X4E H38 H38 H H 0 -18.851 -31.306 -10.943 loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id _chem_comp_acedrg.atom_type X4E C06 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|C<3>,2|H<1>} -X4E C07 C[6a](N[6a]C[6a,6a])(C[5]C[5]S[5])(C[6a]C[6a]H){1|H<1>,4|C<3>} -X4E C08 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[5])(H){1|C<2>,1|S<2>,2|C<3>} +X4E C07 C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X4E C08 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|S<2>,2|C<3>} X4E C09 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} X4E C10 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} X4E C11 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} @@ -137,20 +136,20 @@ X4E C12 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} X4E C13 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} X4E C14 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} X4E C15 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -X4E C16 C[5](C[6a]C[6a]N[6a])(C[5]C[5,6a])(S[5]C[5,6a]){1|H<1>,4|C<3>} -X4E C17 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,1|N<2>,3|C<3>} -X4E C18 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]){2|C<3>,2|H<1>} -X4E C19 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>} -X4E C20 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} -X4E C21 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} -X4E C22 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} -X4E C23 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} -X4E C24 C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]){1|H<1>,1|N<2>,3|C<3>} -X4E C25 C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]){2|C<3>,2|H<1>} -X4E C26 C[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|C<3>,2|H<1>} -X4E C27 C[5](C[6a]C[6a]N[6a])(C[5]C[5,6a])(S[5]C[5,6a]){1|H<1>,4|C<3>} -X4E C28 C[6a](N[6a]C[6a,6a])(C[5]C[5]S[5])(C[6a]C[6a]H){1|H<1>,4|C<3>} -X4E C29 C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]C[5])(H){1|C<2>,1|S<2>,2|C<3>} +X4E C16 C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>} +X4E C17 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>} +X4E C18 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(C[5a]C[5a]){2|C<3>,2|H<1>} +X4E C19 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>} +X4E C20 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X4E C21 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X4E C22 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X4E C23 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X4E C24 C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a]){1|H<1>,1|N<2>,3|C<3>} +X4E C25 C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(C[5a]C[5a]){2|C<3>,2|H<1>} +X4E C26 C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>} +X4E C27 C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>} +X4E C28 C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>} +X4E C29 C[6a](C[6a]C[5a]N[6a])(C[6a]C[6a,6a]H)(H){1|C<2>,1|S<2>,2|C<3>} X4E C30 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|H<1>,1|N<2>,3|C<3>} X4E C31 C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)2{2|C<3>,3|H<1>} X4E C32 C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} @@ -158,10 +157,10 @@ X4E C33 C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(H){1|H<1>,3|C<3>} X4E C34 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>} X4E C35 C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>} X4E C36 C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(H){1|N<2>,2|C<3>,2|H<1>} -X4E C37 C[6a](C[5,6a]C[5,6a]S[5])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} -X4E C38 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} -X4E C39 C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} -X4E C40 C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} +X4E C37 C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(H){1|C<2>,1|H<1>,2|C<3>} +X4E C38 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<2>} +X4E C39 C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(H){1|C<2>,1|C<3>,1|H<1>} +X4E C40 C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(H){1|H<1>,1|S<2>,2|C<3>} X4E C41 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} X4E C42 C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(N[6a]C[6a]){3|C<3>,3|H<1>} X4E C43 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} @@ -180,15 +179,15 @@ X4E C55 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CCHH){1|C<3>,1|H<1>} X4E C56 C[6a](C[6a]C[6a]C)(N[6a]C[6a])(H){1|C<3>,2|H<1>} X4E C58 C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>} X4E C59 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|N<2>,2|H<1>} -X4E N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} -X4E N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X4E N01 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} +X4E N02 N[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a]){1|C<2>,1|S<2>,2|H<1>,3|C<3>} X4E N03 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>} X4E N04 N[6a](C[6a]C[6a]2)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>} X4E N05 N(CC[6a]HH)(CCO)(H) X4E N57 N[6a](C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>} X4E O60 O(CCN) -X4E S62 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,3|C<3>} -X4E S63 S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]){1|H<1>,1|N<2>,3|C<3>} +X4E S62 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>} +X4E S63 S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>} X4E H1 H(C[6a]C[6a]N[6a]) X4E H2 H(C[6a]C[6a]2) X4E H3 H(C[6a]C[6a,6a]C[6a]) @@ -196,20 +195,20 @@ X4E H4 H(C[6a]C[6a,6a]C[6a]) X4E H5 H(C[6a]C[6a]2) X4E H6 H(C[6a]C[6a]2) X4E H7 H(C[6a]C[6a,6a]C[6a]) -X4E H8 H(C[6a]C[5,6a]C[6a]) +X4E H8 H(C[6a]C[5a,6a]C[6a]) X4E H9 H(C[6a]C[6a]2) X4E H10 H(C[6a]C[6a]2) -X4E H11 H(C[6a]C[5,6a]C[6a]) +X4E H11 H(C[6a]C[5a,6a]C[6a]) X4E H12 H(C[6a]C[6a]2) X4E H13 H(C[6a]C[6a,6a]C[6a]) X4E H14 H(C[6a]C[6a,6a]C[6a]) X4E H15 H(C[6a]C[6a]2) X4E H16 H(C[6a]C[6a]2) X4E H17 H(C[6a]C[6a,6a]C[6a]) -X4E H18 H(C[6a]C[5,6a]C[6a]) +X4E H18 H(C[6a]C[5a,6a]C[6a]) X4E H19 H(C[6a]C[6a]2) X4E H20 H(C[6a]C[6a]2) -X4E H21 H(C[6a]C[5,6a]C[6a]) +X4E H21 H(C[6a]C[5a,6a]C[6a]) X4E H22 H(C[6a]C[6a]N[6a]) X4E H23 H(C[6a]C[6a]2) X4E H24 H(C[6a]C[6a]2) @@ -238,58 +237,58 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -X4E C17 IR61 SING n 2.01 0.02 2.01 0.02 -X4E C24 IR61 SING n 2.01 0.02 2.01 0.02 -X4E N01 IR61 SING n 2.15 0.03 2.15 0.03 -X4E N02 IR61 SING n 2.04 0.03 2.04 0.03 -X4E IR61 N03 SING n 2.15 0.03 2.15 0.03 -X4E IR61 N04 SING n 2.04 0.03 2.04 0.03 +X4E C17 IR61 SINGLE n 2.04 0.04 2.04 0.04 +X4E C24 IR61 SINGLE n 2.07 0.05 2.07 0.05 +X4E N01 IR61 SINGLE n 2.03 0.01 2.03 0.01 +X4E N02 IR61 SINGLE n 2.03 0.01 2.03 0.01 +X4E IR61 N03 SINGLE n 2.03 0.01 2.03 0.01 +X4E IR61 N04 SINGLE n 2.03 0.01 2.03 0.01 X4E C06 C58 DOUBLE y 1.371 0.0187 1.371 0.0187 X4E C06 N57 SINGLE y 1.337 0.0200 1.337 0.0200 -X4E C07 C08 DOUBLE y 1.413 0.0135 1.413 0.0135 -X4E C07 C16 SINGLE n 1.464 0.0200 1.464 0.0200 -X4E C07 N01 SINGLE y 1.320 0.0139 1.320 0.0139 -X4E C08 C09 SINGLE y 1.380 0.0181 1.380 0.0181 +X4E C07 C08 DOUBLE y 1.422 0.0100 1.422 0.0100 +X4E C07 C16 SINGLE n 1.463 0.0113 1.463 0.0113 +X4E C07 N01 SINGLE y 1.325 0.0100 1.325 0.0100 +X4E C08 C09 SINGLE y 1.360 0.0100 1.360 0.0100 X4E C09 C10 DOUBLE y 1.409 0.0100 1.409 0.0100 X4E C10 C11 SINGLE y 1.418 0.0100 1.418 0.0100 X4E C10 C15 SINGLE y 1.414 0.0112 1.414 0.0112 X4E C11 C12 SINGLE y 1.410 0.0138 1.410 0.0138 -X4E C11 N01 DOUBLE y 1.384 0.0157 1.384 0.0157 +X4E C11 N01 DOUBLE y 1.369 0.0100 1.369 0.0100 X4E C12 C13 DOUBLE y 1.364 0.0110 1.364 0.0110 X4E C13 C14 SINGLE y 1.401 0.0145 1.401 0.0145 X4E C14 C15 DOUBLE y 1.360 0.0112 1.360 0.0112 -X4E C16 C17 DOUBLE n 1.382 0.0200 1.382 0.0200 -X4E C16 S62 SINGLE n 1.742 0.0152 1.742 0.0152 -X4E C17 C18 SINGLE n 1.447 0.0200 1.447 0.0200 -X4E C18 C19 DOUBLE y 1.406 0.0188 1.406 0.0188 -X4E C18 C23 SINGLE y 1.383 0.0164 1.383 0.0164 -X4E C19 C20 SINGLE y 1.389 0.0117 1.389 0.0117 -X4E C19 S62 SINGLE n 1.742 0.0124 1.742 0.0124 -X4E C20 C21 DOUBLE y 1.386 0.0100 1.386 0.0100 -X4E C21 C22 SINGLE y 1.386 0.0132 1.386 0.0132 -X4E C22 C23 DOUBLE y 1.385 0.0118 1.385 0.0118 -X4E C24 C25 SINGLE n 1.447 0.0200 1.447 0.0200 -X4E C24 C27 DOUBLE n 1.382 0.0200 1.382 0.0200 -X4E C25 C26 DOUBLE y 1.406 0.0188 1.406 0.0188 -X4E C25 C40 SINGLE y 1.383 0.0164 1.383 0.0164 -X4E C26 C37 SINGLE y 1.389 0.0117 1.389 0.0117 -X4E C26 S63 SINGLE n 1.742 0.0124 1.742 0.0124 -X4E C27 C28 SINGLE n 1.464 0.0200 1.464 0.0200 -X4E C27 S63 SINGLE n 1.742 0.0152 1.742 0.0152 -X4E C28 C29 DOUBLE y 1.413 0.0135 1.413 0.0135 -X4E C28 N02 SINGLE y 1.320 0.0139 1.320 0.0139 -X4E C29 C30 SINGLE y 1.380 0.0181 1.380 0.0181 +X4E C16 C17 DOUBLE y 1.391 0.0200 1.391 0.0200 +X4E C16 S62 SINGLE y 1.750 0.0200 1.750 0.0200 +X4E C17 C18 SINGLE y 1.391 0.0200 1.391 0.0200 +X4E C18 C19 DOUBLE y 1.401 0.0100 1.401 0.0100 +X4E C18 C23 SINGLE y 1.392 0.0138 1.392 0.0138 +X4E C19 C20 SINGLE y 1.395 0.0109 1.395 0.0109 +X4E C19 S62 SINGLE y 1.730 0.0147 1.730 0.0147 +X4E C20 C21 DOUBLE y 1.376 0.0102 1.376 0.0102 +X4E C21 C22 SINGLE y 1.394 0.0120 1.394 0.0120 +X4E C22 C23 DOUBLE y 1.379 0.0113 1.379 0.0113 +X4E C24 C25 SINGLE y 1.391 0.0200 1.391 0.0200 +X4E C24 C27 DOUBLE y 1.391 0.0200 1.391 0.0200 +X4E C25 C26 DOUBLE y 1.401 0.0100 1.401 0.0100 +X4E C25 C40 SINGLE y 1.392 0.0138 1.392 0.0138 +X4E C26 C37 SINGLE y 1.395 0.0109 1.395 0.0109 +X4E C26 S63 SINGLE y 1.730 0.0147 1.730 0.0147 +X4E C27 C28 SINGLE n 1.463 0.0113 1.463 0.0113 +X4E C27 S63 SINGLE y 1.750 0.0200 1.750 0.0200 +X4E C28 C29 DOUBLE y 1.422 0.0100 1.422 0.0100 +X4E C28 N02 SINGLE y 1.325 0.0100 1.325 0.0100 +X4E C29 C30 SINGLE y 1.360 0.0100 1.360 0.0100 X4E C30 C31 DOUBLE y 1.409 0.0100 1.409 0.0100 X4E C31 C32 SINGLE y 1.418 0.0100 1.418 0.0100 X4E C31 C36 SINGLE y 1.414 0.0112 1.414 0.0112 X4E C32 C33 SINGLE y 1.410 0.0138 1.410 0.0138 -X4E C32 N02 DOUBLE y 1.384 0.0157 1.384 0.0157 +X4E C32 N02 DOUBLE y 1.369 0.0100 1.369 0.0100 X4E C33 C34 DOUBLE y 1.364 0.0110 1.364 0.0110 X4E C34 C35 SINGLE y 1.401 0.0145 1.401 0.0145 X4E C35 C36 DOUBLE y 1.360 0.0112 1.360 0.0112 -X4E C37 C38 DOUBLE y 1.386 0.0100 1.386 0.0100 -X4E C38 C39 SINGLE y 1.386 0.0132 1.386 0.0132 -X4E C39 C40 DOUBLE y 1.385 0.0118 1.385 0.0118 +X4E C37 C38 DOUBLE y 1.376 0.0102 1.376 0.0102 +X4E C38 C39 SINGLE y 1.394 0.0120 1.394 0.0120 +X4E C39 C40 DOUBLE y 1.379 0.0113 1.379 0.0113 X4E C41 C42 SINGLE n 1.483 0.0121 1.483 0.0121 X4E C41 C47 DOUBLE y 1.389 0.0100 1.389 0.0100 X4E C41 N03 SINGLE y 1.345 0.0100 1.345 0.0100 @@ -315,26 +314,26 @@ X4E C55 C59 DOUBLE y 1.385 0.0130 1.385 0.0130 X4E C56 N57 DOUBLE y 1.342 0.0145 1.342 0.0145 X4E C58 C59 SINGLE y 1.378 0.0184 1.378 0.0184 X4E C06 H1 SINGLE n 1.085 0.0150 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C43 H22 118.470 1.50 +X4E N04 C43 H22 117.868 1.86 +X4E C43 C44 C45 118.494 1.50 +X4E C43 C44 H23 120.683 1.50 +X4E C45 C44 H23 120.818 1.50 +X4E C44 C45 C46 119.277 1.50 +X4E C44 C45 H24 120.455 1.50 +X4E C46 C45 H24 120.268 1.50 +X4E C42 C46 C45 119.060 1.50 +X4E C42 C46 H25 120.367 1.50 +X4E C45 C46 H25 120.573 1.50 +X4E C41 C47 C48 119.243 1.50 +X4E C41 C47 H26 120.366 1.50 +X4E C48 C47 H26 120.391 1.50 +X4E C47 C48 C49 120.688 1.50 +X4E C47 C48 H27 119.496 1.50 +X4E C49 C48 H27 119.815 1.50 +X4E C48 C49 C50 117.015 1.50 +X4E C48 C49 C51 122.157 1.50 +X4E C50 C49 C51 120.828 1.50 +X4E C49 C50 N03 123.061 1.50 +X4E C49 C50 H28 118.500 1.50 +X4E N03 C50 H28 118.439 1.50 +X4E C49 C51 N05 113.441 1.50 +X4E C49 C51 H29 108.985 1.50 +X4E C49 C51 H30 108.985 1.50 +X4E N05 C51 H29 108.941 1.50 +X4E N05 C51 H30 108.941 1.50 +X4E H29 C51 H30 107.905 1.50 +X4E C53 C52 N05 115.998 2.17 +X4E C53 C52 O60 121.618 1.50 +X4E N05 C52 O60 122.384 1.50 +X4E C52 C53 C54 112.904 3.00 +X4E C52 C53 H31 108.683 1.50 +X4E C52 C53 H32 108.683 1.50 +X4E C54 C53 H31 109.012 1.50 +X4E C54 C53 H32 109.012 1.50 +X4E H31 C53 H32 108.265 1.50 +X4E C53 C54 C55 112.967 3.00 +X4E C53 C54 H33 108.651 1.50 +X4E C53 C54 H34 108.651 1.50 +X4E C55 C54 H33 108.794 1.50 +X4E C55 C54 H34 108.794 1.50 +X4E H33 C54 H34 107.667 2.49 +X4E C54 C55 C56 121.661 2.40 +X4E C54 C55 C59 121.814 3.00 +X4E C56 C55 C59 116.525 1.50 +X4E C55 C56 N57 124.294 1.50 +X4E C55 C56 H35 118.144 3.00 +X4E N57 C56 H35 117.561 1.50 +X4E C06 C58 C59 118.766 1.50 +X4E C06 C58 H36 120.602 1.50 +X4E C59 C58 H36 120.633 1.50 +X4E C55 C59 C58 119.972 1.50 +X4E C55 C59 H37 119.723 1.88 +X4E C58 C59 H37 120.305 1.50 +X4E C07 N01 C11 118.143 1.50 +X4E C28 N02 C32 118.143 1.50 +X4E C41 N03 C50 117.997 1.50 +X4E C42 N04 C43 117.421 1.50 +X4E C51 N05 C52 122.965 2.13 +X4E C51 N05 H38 118.591 3.00 +X4E C52 N05 H38 118.443 2.87 +X4E C06 N57 C56 117.271 1.50 +X4E C16 S62 C19 100.467 2.65 +X4E C26 S63 C27 100.467 2.65 +X4E C17 IR61 C24 180.0 7.9 +X4E C17 IR61 N01 90.13 5.32 +X4E C17 IR61 N02 90.13 5.32 +X4E C17 IR61 N03 90.13 5.32 +X4E C17 IR61 N04 90.13 5.32 +X4E C24 IR61 N01 90.13 5.32 +X4E C24 IR61 N02 90.13 5.32 +X4E C24 IR61 N03 90.13 5.32 +X4E C24 IR61 N04 90.13 5.32 +X4E N01 IR61 N02 90.06 6.08 +X4E N01 IR61 N03 180.0 6.97 +X4E N01 IR61 N04 90.06 6.08 +X4E N02 IR61 N03 90.06 6.08 +X4E N02 IR61 N04 180.0 6.97 +X4E N03 IR61 N04 90.06 6.08 loop_ _chem_comp_tor.comp_id @@ -560,242 +571,232 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X4E const_sp2_sp2_1 N57 C06 C58 C59 0.000 0.0 1 -X4E const_sp2_sp2_4 H1 C06 C58 H36 0.000 0.0 1 -X4E const_169 C58 C06 N57 C56 0.000 0.0 1 -X4E sp2_sp2_53 S62 C16 C17 C18 0.000 5.0 1 -X4E sp2_sp2_55 C16 C17 C18 C19 0.000 5.0 1 -X4E const_57 C17 C18 C19 S62 0.000 0.0 1 -X4E const_60 C23 C18 C19 C20 0.000 0.0 1 -X4E const_181 C19 C18 C23 C22 0.000 0.0 1 -X4E const_184 C17 C18 C23 H11 0.000 0.0 1 -X4E const_61 C18 C19 C20 C21 0.000 0.0 1 -X4E const_64 S62 C19 C20 H8 0.000 0.0 1 -X4E const_65 C19 C20 C21 C22 0.000 0.0 1 -X4E const_68 H8 C20 C21 H9 0.000 0.0 1 -X4E const_69 C20 C21 C22 C23 0.000 0.0 1 -X4E const_72 H9 C21 C22 H10 0.000 0.0 1 -X4E const_73 C21 C22 C23 C18 0.000 0.0 1 -X4E const_76 H10 C22 C23 H11 0.000 0.0 1 -X4E sp2_sp2_77 C27 C24 C25 C26 0.000 5.0 1 -X4E sp2_sp2_185 C25 C24 C27 S63 0.000 5.0 1 -X4E const_79 C24 C25 C26 S63 0.000 0.0 1 -X4E const_82 C40 C25 C26 C37 0.000 0.0 1 -X4E const_187 C26 C25 C40 C39 0.000 0.0 1 -X4E const_190 C24 C25 C40 H21 0.000 0.0 1 -X4E sp2_sp2_171 C08 C07 C16 C17 180.000 5.0 2 -X4E sp2_sp2_174 N01 C07 C16 S62 180.000 5.0 2 -X4E const_19 N01 C07 C08 C09 0.000 0.0 1 -X4E const_22 C16 C07 C08 H2 0.000 0.0 1 -X4E const_175 C08 C07 N01 C11 0.000 0.0 1 -X4E const_83 C25 C26 C37 C38 0.000 0.0 1 -X4E const_86 S63 C26 C37 H18 0.000 0.0 1 -X4E sp2_sp2_191 C24 C27 C28 C29 180.000 5.0 2 -X4E sp2_sp2_194 S63 C27 C28 N02 180.000 5.0 2 -X4E const_99 N02 C28 C29 C30 0.000 0.0 1 -X4E const_102 C27 C28 C29 H12 0.000 0.0 1 -X4E const_195 C29 C28 N02 C32 0.000 0.0 1 -X4E const_103 C28 C29 C30 C31 0.000 0.0 1 -X4E const_106 H12 C29 C30 H13 0.000 0.0 1 -X4E const_107 C29 C30 C31 C32 0.000 0.0 1 -X4E const_110 H13 C30 C31 C36 0.000 0.0 1 -X4E const_111 C30 C31 C32 N02 0.000 0.0 1 -X4E const_114 C36 C31 C32 C33 0.000 0.0 1 -X4E const_197 C32 C31 C36 C35 0.000 0.0 1 -X4E const_200 C30 C31 C36 H17 0.000 0.0 1 -X4E const_117 C31 C32 C33 C34 0.000 0.0 1 -X4E const_120 N02 C32 C33 H14 0.000 0.0 1 -X4E const_115 C31 C32 N02 C28 0.000 0.0 1 -X4E const_121 C32 C33 C34 C35 0.000 0.0 1 -X4E const_124 H14 C33 C34 H15 0.000 0.0 1 -X4E const_125 C33 C34 C35 C36 0.000 0.0 1 -X4E const_128 H15 C34 C35 H16 0.000 0.0 1 -X4E const_129 C34 C35 C36 C31 0.000 0.0 1 -X4E const_132 H16 C35 C36 H17 0.000 0.0 1 -X4E const_23 C07 C08 C09 C10 0.000 0.0 1 -X4E const_26 H2 C08 C09 H3 0.000 0.0 1 -X4E const_87 C26 C37 C38 C39 0.000 0.0 1 -X4E const_90 H18 C37 C38 H19 0.000 0.0 1 -X4E const_91 C37 C38 C39 C40 0.000 0.0 1 -X4E const_94 H19 C38 C39 H20 0.000 0.0 1 -X4E const_95 C38 C39 C40 C25 0.000 0.0 1 -X4E const_98 H20 C39 C40 H21 0.000 0.0 1 -X4E sp2_sp2_201 C47 C41 C42 C46 180.000 5.0 2 -X4E sp2_sp2_204 N03 C41 C42 N04 180.000 5.0 2 -X4E const_133 N03 C41 C47 C48 0.000 0.0 1 -X4E const_136 C42 C41 C47 H26 0.000 0.0 1 -X4E const_205 C47 C41 N03 C50 0.000 0.0 1 -X4E const_151 N04 C42 C46 C45 0.000 0.0 1 -X4E const_154 C41 C42 C46 H25 0.000 0.0 1 -X4E const_207 C46 C42 N04 C43 0.000 0.0 1 -X4E const_163 N04 C43 C44 C45 0.000 0.0 1 -X4E const_166 H22 C43 C44 H23 0.000 0.0 1 -X4E const_167 C44 C43 N04 C42 0.000 0.0 1 -X4E const_159 C43 C44 C45 C46 0.000 0.0 1 -X4E const_162 H23 C44 C45 H24 0.000 0.0 1 -X4E const_155 C44 C45 C46 C42 0.000 0.0 1 -X4E const_158 H24 C45 C46 H25 0.000 0.0 1 -X4E const_27 C08 C09 C10 C11 0.000 0.0 1 -X4E const_30 H3 C09 C10 C15 0.000 0.0 1 -X4E const_137 C41 C47 C48 C49 0.000 0.0 1 -X4E const_140 H26 C47 C48 H27 0.000 0.0 1 -X4E const_141 C47 C48 C49 C50 0.000 0.0 1 -X4E const_144 H27 C48 C49 C51 0.000 0.0 1 -X4E const_145 C48 C49 C50 N03 0.000 0.0 1 -X4E const_148 C51 C49 C50 H28 0.000 0.0 1 -X4E sp2_sp3_10 C48 C49 C51 N05 -90.000 20.0 6 -X4E const_149 C49 C50 N03 C41 0.000 0.0 1 -X4E sp2_sp3_16 C52 N05 C51 C49 120.000 20.0 6 -X4E sp2_sp3_22 N05 C52 C53 C54 120.000 20.0 6 -X4E sp2_sp2_209 C53 C52 N05 C51 180.000 5.0 2 -X4E sp2_sp2_212 O60 C52 N05 H38 180.000 5.0 2 -X4E sp3_sp3_1 C52 C53 C54 C55 180.000 10.0 3 -X4E sp2_sp3_28 C56 C55 C54 C53 -90.000 20.0 6 -X4E const_13 C59 C55 C56 N57 0.000 0.0 1 -X4E const_16 C54 C55 C56 H35 0.000 0.0 1 -X4E const_sp2_sp2_9 C56 C55 C59 C58 0.000 0.0 1 -X4E const_12 C54 C55 C59 H37 0.000 0.0 1 -X4E const_31 C09 C10 C11 N01 0.000 0.0 1 -X4E const_34 C15 C10 C11 C12 0.000 0.0 1 -X4E const_177 C11 C10 C15 C14 0.000 0.0 1 -X4E const_180 C09 C10 C15 H7 0.000 0.0 1 -X4E const_17 C55 C56 N57 C06 0.000 0.0 1 -X4E const_sp2_sp2_5 C06 C58 C59 C55 0.000 0.0 1 -X4E const_sp2_sp2_8 H36 C58 C59 H37 0.000 0.0 1 -X4E const_35 C10 C11 N01 C07 0.000 0.0 1 -X4E const_37 C10 C11 C12 C13 0.000 0.0 1 -X4E const_40 N01 C11 C12 H4 0.000 0.0 1 -X4E const_41 C11 C12 C13 C14 0.000 0.0 1 -X4E const_44 H4 C12 C13 H5 0.000 0.0 1 -X4E const_45 C12 C13 C14 C15 0.000 0.0 1 -X4E const_48 H5 C13 C14 H6 0.000 0.0 1 -X4E const_49 C13 C14 C15 C10 0.000 0.0 1 -X4E const_52 H6 C14 C15 H7 0.000 0.0 1 +X4E const_0 N57 C06 C58 C59 0.000 0.0 1 +X4E const_1 C58 C06 N57 C56 0.000 0.0 1 +X4E const_2 C07 C16 C17 C18 180.000 0.0 1 +X4E const_3 C07 C16 S62 C19 180.000 0.0 1 +X4E const_4 C16 C17 C18 C19 0.000 0.0 1 +X4E const_5 C17 C18 C19 C20 180.000 0.0 1 +X4E const_6 C17 C18 C23 C22 180.000 0.0 1 +X4E const_7 C18 C19 C20 C21 0.000 0.0 1 +X4E const_8 C18 C19 S62 C16 0.000 0.0 1 +X4E const_9 C19 C20 C21 C22 0.000 0.0 1 +X4E const_10 C20 C21 C22 C23 0.000 0.0 1 +X4E const_11 C21 C22 C23 C18 0.000 0.0 1 +X4E const_12 C27 C24 C25 C26 0.000 0.0 1 +X4E const_13 C25 C24 C27 C28 180.000 0.0 1 +X4E const_14 C24 C25 C26 C37 180.000 0.0 1 +X4E const_15 C24 C25 C40 C39 180.000 0.0 1 +X4E sp2_sp2_1 C08 C07 C16 C17 180.000 5.0 2 +X4E const_16 C16 C07 C08 C09 180.000 0.0 1 +X4E const_17 C08 C07 N01 C11 0.000 0.0 1 +X4E const_18 C25 C26 C37 C38 0.000 0.0 1 +X4E const_19 C25 C26 S63 C27 0.000 0.0 1 +X4E sp2_sp2_2 C24 C27 C28 C29 180.000 5.0 2 +X4E const_20 C24 C27 S63 C26 0.000 0.0 1 +X4E const_21 C27 C28 C29 C30 180.000 0.0 1 +X4E const_22 C27 C28 N02 C32 180.000 0.0 1 +X4E const_23 C28 C29 C30 C31 0.000 0.0 1 +X4E const_24 C29 C30 C31 C32 0.000 0.0 1 +X4E const_25 C30 C31 C32 C33 180.000 0.0 1 +X4E const_26 C30 C31 C36 C35 180.000 0.0 1 +X4E const_27 C31 C32 C33 C34 0.000 0.0 1 +X4E const_28 C31 C32 N02 C28 0.000 0.0 1 +X4E const_29 C32 C33 C34 C35 0.000 0.0 1 +X4E const_30 C33 C34 C35 C36 0.000 0.0 1 +X4E const_31 C34 C35 C36 C31 0.000 0.0 1 +X4E const_32 C07 C08 C09 C10 0.000 0.0 1 +X4E const_33 C26 C37 C38 C39 0.000 0.0 1 +X4E const_34 C37 C38 C39 C40 0.000 0.0 1 +X4E const_35 C38 C39 C40 C25 0.000 0.0 1 +X4E sp2_sp2_3 C47 C41 C42 C46 180.000 5.0 2 +X4E const_36 C42 C41 C47 C48 180.000 0.0 1 +X4E const_37 C42 C41 N03 C50 180.000 0.0 1 +X4E const_38 C41 C42 C46 C45 180.000 0.0 1 +X4E const_39 C41 C42 N04 C43 180.000 0.0 1 +X4E const_40 N04 C43 C44 C45 0.000 0.0 1 +X4E const_41 C44 C43 N04 C42 0.000 0.0 1 +X4E const_42 C43 C44 C45 C46 0.000 0.0 1 +X4E const_43 C44 C45 C46 C42 0.000 0.0 1 +X4E const_44 C08 C09 C10 C11 0.000 0.0 1 +X4E const_45 C41 C47 C48 C49 0.000 0.0 1 +X4E const_46 C47 C48 C49 C51 180.000 0.0 1 +X4E const_47 C51 C49 C50 N03 180.000 0.0 1 +X4E sp2_sp3_1 C48 C49 C51 N05 -90.000 20.0 6 +X4E const_48 C49 C50 N03 C41 0.000 0.0 1 +X4E sp2_sp3_2 C52 N05 C51 C49 120.000 20.0 6 +X4E sp2_sp3_3 N05 C52 C53 C54 120.000 20.0 6 +X4E sp2_sp2_4 C53 C52 N05 C51 180.000 5.0 2 +X4E sp3_sp3_1 C52 C53 C54 C55 180.000 10.0 3 +X4E sp2_sp3_4 C56 C55 C54 C53 -90.000 20.0 6 +X4E const_49 C54 C55 C56 N57 180.000 0.0 1 +X4E const_50 C54 C55 C59 C58 180.000 0.0 1 +X4E const_51 C09 C10 C11 C12 180.000 0.0 1 +X4E const_52 C09 C10 C15 C14 180.000 0.0 1 +X4E const_53 C55 C56 N57 C06 0.000 0.0 1 +X4E const_54 C06 C58 C59 C55 0.000 0.0 1 +X4E const_55 C10 C11 N01 C07 0.000 0.0 1 +X4E const_56 C10 C11 C12 C13 0.000 0.0 1 +X4E const_57 C11 C12 C13 C14 0.000 0.0 1 +X4E const_58 C12 C13 C14 C15 0.000 0.0 1 +X4E const_59 C13 C14 C15 C10 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X4E plan-1 C06 0.020 -X4E plan-1 C54 0.020 -X4E plan-1 C55 0.020 -X4E plan-1 C56 0.020 -X4E plan-1 C58 0.020 -X4E plan-1 C59 0.020 -X4E plan-1 H1 0.020 -X4E plan-1 H35 0.020 -X4E plan-1 H36 0.020 -X4E plan-1 H37 0.020 -X4E plan-1 N57 0.020 -X4E plan-2 C17 0.020 -X4E plan-2 C18 0.020 -X4E plan-2 C19 0.020 -X4E plan-2 C20 0.020 -X4E plan-2 C21 0.020 -X4E plan-2 C22 0.020 -X4E plan-2 C23 0.020 -X4E plan-2 H10 0.020 -X4E plan-2 H11 0.020 -X4E plan-2 H8 0.020 -X4E plan-2 H9 0.020 -X4E plan-2 S62 0.020 -X4E plan-3 C24 0.020 -X4E plan-3 C25 0.020 -X4E plan-3 C26 0.020 -X4E plan-3 C37 0.020 -X4E plan-3 C38 0.020 -X4E plan-3 C39 0.020 -X4E plan-3 C40 0.020 -X4E plan-3 H18 0.020 -X4E plan-3 H19 0.020 -X4E plan-3 H20 0.020 -X4E plan-3 H21 0.020 -X4E plan-3 S63 0.020 -X4E plan-4 C07 0.020 -X4E plan-4 C08 0.020 -X4E plan-4 C09 0.020 -X4E plan-4 C10 0.020 -X4E plan-4 C11 0.020 -X4E plan-4 C12 0.020 -X4E plan-4 C15 0.020 -X4E plan-4 C16 0.020 -X4E plan-4 H2 0.020 -X4E plan-4 H3 0.020 -X4E plan-4 N01 0.020 -X4E plan-5 C27 0.020 -X4E plan-5 C28 0.020 -X4E plan-5 C29 0.020 -X4E plan-5 C30 0.020 -X4E plan-5 C31 0.020 -X4E plan-5 C32 0.020 -X4E plan-5 C33 0.020 -X4E plan-5 C36 0.020 -X4E plan-5 H12 0.020 -X4E plan-5 H13 0.020 -X4E plan-5 N02 0.020 -X4E plan-6 C30 0.020 -X4E plan-6 C31 0.020 -X4E plan-6 C32 0.020 -X4E plan-6 C33 0.020 -X4E plan-6 C34 0.020 -X4E plan-6 C35 0.020 -X4E plan-6 C36 0.020 -X4E plan-6 H14 0.020 -X4E plan-6 H15 0.020 -X4E plan-6 H16 0.020 -X4E plan-6 H17 0.020 -X4E plan-6 N02 0.020 -X4E plan-7 C41 0.020 -X4E plan-7 C42 0.020 -X4E plan-7 C47 0.020 -X4E plan-7 C48 0.020 -X4E plan-7 C49 0.020 -X4E plan-7 C50 0.020 -X4E plan-7 C51 0.020 -X4E plan-7 H26 0.020 -X4E plan-7 H27 0.020 -X4E plan-7 H28 0.020 -X4E plan-7 N03 0.020 -X4E plan-8 C41 0.020 -X4E plan-8 C42 0.020 -X4E plan-8 C43 0.020 -X4E plan-8 C44 0.020 -X4E plan-8 C45 0.020 -X4E plan-8 C46 0.020 -X4E plan-8 H22 0.020 -X4E plan-8 H23 0.020 -X4E plan-8 H24 0.020 -X4E plan-8 H25 0.020 -X4E plan-8 N04 0.020 -X4E plan-9 C09 0.020 -X4E plan-9 C10 0.020 -X4E plan-9 C11 0.020 -X4E plan-9 C12 0.020 -X4E plan-9 C13 0.020 -X4E plan-9 C14 0.020 -X4E plan-9 C15 0.020 -X4E plan-9 H4 0.020 -X4E plan-9 H5 0.020 -X4E plan-9 H6 0.020 -X4E plan-9 H7 0.020 -X4E plan-9 N01 0.020 -X4E plan-10 C07 0.020 -X4E plan-10 C16 0.020 -X4E plan-10 C17 0.020 -X4E plan-10 S62 0.020 -X4E plan-11 C24 0.020 -X4E plan-11 C27 0.020 -X4E plan-11 C28 0.020 -X4E plan-11 S63 0.020 -X4E plan-12 C52 0.020 -X4E plan-12 C53 0.020 -X4E plan-12 N05 0.020 -X4E plan-12 O60 0.020 -X4E plan-13 C51 0.020 -X4E plan-13 C52 0.020 -X4E plan-13 H38 0.020 -X4E plan-13 N05 0.020 +X4E plan-14 IR61 0.060 +X4E plan-14 C17 0.060 +X4E plan-14 C16 0.060 +X4E plan-14 C18 0.060 +X4E plan-15 IR61 0.060 +X4E plan-15 C24 0.060 +X4E plan-15 C25 0.060 +X4E plan-15 C27 0.060 +X4E plan-16 IR61 0.060 +X4E plan-16 N01 0.060 +X4E plan-16 C07 0.060 +X4E plan-16 C11 0.060 +X4E plan-17 IR61 0.060 +X4E plan-17 N02 0.060 +X4E plan-17 C28 0.060 +X4E plan-17 C32 0.060 +X4E plan-18 IR61 0.060 +X4E plan-18 N03 0.060 +X4E plan-18 C41 0.060 +X4E plan-18 C50 0.060 +X4E plan-19 IR61 0.060 +X4E plan-19 N04 0.060 +X4E plan-19 C42 0.060 +X4E plan-19 C43 0.060 +X4E plan-1 C06 0.020 +X4E plan-1 C54 0.020 +X4E plan-1 C55 0.020 +X4E plan-1 C56 0.020 +X4E plan-1 C58 0.020 +X4E plan-1 C59 0.020 +X4E plan-1 H1 0.020 +X4E plan-1 H35 0.020 +X4E plan-1 H36 0.020 +X4E plan-1 H37 0.020 +X4E plan-1 N57 0.020 +X4E plan-2 C07 0.020 +X4E plan-2 C16 0.020 +X4E plan-2 C17 0.020 +X4E plan-2 C18 0.020 +X4E plan-2 C19 0.020 +X4E plan-2 C20 0.020 +X4E plan-2 C23 0.020 +X4E plan-2 S62 0.020 +X4E plan-3 C17 0.020 +X4E plan-3 C18 0.020 +X4E plan-3 C19 0.020 +X4E plan-3 C20 0.020 +X4E plan-3 C21 0.020 +X4E plan-3 C22 0.020 +X4E plan-3 C23 0.020 +X4E plan-3 H10 0.020 +X4E plan-3 H11 0.020 +X4E plan-3 H8 0.020 +X4E plan-3 H9 0.020 +X4E plan-3 S62 0.020 +X4E plan-4 C24 0.020 +X4E plan-4 C25 0.020 +X4E plan-4 C26 0.020 +X4E plan-4 C27 0.020 +X4E plan-4 C28 0.020 +X4E plan-4 C37 0.020 +X4E plan-4 C40 0.020 +X4E plan-4 S63 0.020 +X4E plan-5 C24 0.020 +X4E plan-5 C25 0.020 +X4E plan-5 C26 0.020 +X4E plan-5 C37 0.020 +X4E plan-5 C38 0.020 +X4E plan-5 C39 0.020 +X4E plan-5 C40 0.020 +X4E plan-5 H18 0.020 +X4E plan-5 H19 0.020 +X4E plan-5 H20 0.020 +X4E plan-5 H21 0.020 +X4E plan-5 S63 0.020 +X4E plan-6 C07 0.020 +X4E plan-6 C08 0.020 +X4E plan-6 C09 0.020 +X4E plan-6 C10 0.020 +X4E plan-6 C11 0.020 +X4E plan-6 C12 0.020 +X4E plan-6 C15 0.020 +X4E plan-6 C16 0.020 +X4E plan-6 H2 0.020 +X4E plan-6 H3 0.020 +X4E plan-6 N01 0.020 +X4E plan-7 C27 0.020 +X4E plan-7 C28 0.020 +X4E plan-7 C29 0.020 +X4E plan-7 C30 0.020 +X4E plan-7 C31 0.020 +X4E plan-7 C32 0.020 +X4E plan-7 C33 0.020 +X4E plan-7 C36 0.020 +X4E plan-7 H12 0.020 +X4E plan-7 H13 0.020 +X4E plan-7 N02 0.020 +X4E plan-8 C30 0.020 +X4E plan-8 C31 0.020 +X4E plan-8 C32 0.020 +X4E plan-8 C33 0.020 +X4E plan-8 C34 0.020 +X4E plan-8 C35 0.020 +X4E plan-8 C36 0.020 +X4E plan-8 H14 0.020 +X4E plan-8 H15 0.020 +X4E plan-8 H16 0.020 +X4E plan-8 H17 0.020 +X4E plan-8 N02 0.020 +X4E plan-9 C41 0.020 +X4E plan-9 C42 0.020 +X4E plan-9 C47 0.020 +X4E plan-9 C48 0.020 +X4E plan-9 C49 0.020 +X4E plan-9 C50 0.020 +X4E plan-9 C51 0.020 +X4E plan-9 H26 0.020 +X4E plan-9 H27 0.020 +X4E plan-9 H28 0.020 +X4E plan-9 N03 0.020 +X4E plan-10 C41 0.020 +X4E plan-10 C42 0.020 +X4E plan-10 C43 0.020 +X4E plan-10 C44 0.020 +X4E plan-10 C45 0.020 +X4E plan-10 C46 0.020 +X4E plan-10 H22 0.020 +X4E plan-10 H23 0.020 +X4E plan-10 H24 0.020 +X4E plan-10 H25 0.020 +X4E plan-10 N04 0.020 +X4E plan-11 C09 0.020 +X4E plan-11 C10 0.020 +X4E plan-11 C11 0.020 +X4E plan-11 C12 0.020 +X4E plan-11 C13 0.020 +X4E plan-11 C14 0.020 +X4E plan-11 C15 0.020 +X4E plan-11 H4 0.020 +X4E plan-11 H5 0.020 +X4E plan-11 H6 0.020 +X4E plan-11 H7 0.020 +X4E plan-11 N01 0.020 +X4E plan-12 C52 0.020 +X4E plan-12 C53 0.020 +X4E plan-12 N05 0.020 +X4E plan-12 O60 0.020 +X4E plan-13 C51 0.020 +X4E plan-13 C52 0.020 +X4E plan-13 H38 0.020 +X4E plan-13 N05 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -808,22 +809,22 @@ X4E ring-1 C56 YES X4E ring-1 C58 YES X4E ring-1 C59 YES X4E ring-1 N57 YES -X4E ring-2 C16 NO -X4E ring-2 C17 NO -X4E ring-2 C18 NO -X4E ring-2 C19 NO -X4E ring-2 S62 NO +X4E ring-2 C16 YES +X4E ring-2 C17 YES +X4E ring-2 C18 YES +X4E ring-2 C19 YES +X4E ring-2 S62 YES X4E ring-3 C18 YES X4E ring-3 C19 YES X4E ring-3 C20 YES X4E ring-3 C21 YES X4E ring-3 C22 YES X4E ring-3 C23 YES -X4E ring-4 C24 NO -X4E ring-4 C25 NO -X4E ring-4 C26 NO -X4E ring-4 C27 NO -X4E ring-4 S63 NO +X4E ring-4 C24 YES +X4E ring-4 C25 YES +X4E ring-4 C26 YES +X4E ring-4 C27 YES +X4E ring-4 S63 YES X4E ring-5 C25 YES X4E ring-5 C26 YES X4E ring-5 C37 YES @@ -872,14 +873,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X4E acedrg 290 "dictionary generator" -X4E acedrg_database 12 "data source" -X4E rdkit 2019.09.1 "Chemoinformatics tool" -X4E servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X4E servalcat 0.4.62 'optimization tool' +X4E acedrg 311 'dictionary generator' +X4E 'acedrg_database' 12 'data source' +X4E rdkit 2019.09.1 'Chemoinformatics tool' +X4E servalcat 0.4.93 'optimization tool' +X4E metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X5Z.cif b/x/X5Z.cif new file mode 100644 index 0000000000..b5ce1c3c10 --- /dev/null +++ b/x/X5Z.cif @@ -0,0 +1,410 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +X5Z X5Z "AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT" NON-POLYMER 50 27 . + +data_comp_X5Z +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +X5Z CO01 CO01 CO CO 5.00 0.380 0.210 -0.353 +X5Z C22 C22 C C 0 -0.258 1.630 -2.591 +X5Z C21 C21 C C 0 1.765 1.703 1.562 +X5Z C20 C20 C C 0 2.742 1.452 0.479 +X5Z C23 C23 C C 0 -1.241 2.058 -1.567 +X5Z C24 C24 C CH3 0 4.185 1.891 0.574 +X5Z C25 C25 C CH3 0 2.098 2.560 2.762 +X5Z C26 C26 C CH3 0 -0.046 2.331 -3.911 +X5Z C27 C27 C CH3 0 -2.194 3.218 -1.731 +X5Z N09 N09 N N -1 2.208 0.799 -0.502 +X5Z N10 N10 N N -1 0.627 1.134 1.327 +X5Z N11 N11 N N -1 0.279 0.508 -2.248 +X5Z N12 N12 N N -1 -1.244 1.240 -0.567 +X5Z N13 N13 N NSP -1 1.271 -1.385 -0.907 +X5Z N14 N14 N NSP 1 1.767 -2.340 -1.252 +X5Z N15 N15 N NSP -1 2.248 -3.304 -1.596 +X5Z O03 O03 O OH1 0 3.074 0.599 -1.603 +X5Z O04 O04 O OH1 0 -0.311 1.291 2.375 +X5Z O05 O05 O OH1 0 0.776 -0.255 -3.333 +X5Z O06 O06 O OH1 0 -2.408 1.356 0.233 +X5Z N1 N1 N NRD6 0 -0.586 -1.269 0.414 +X5Z C2 C2 C CR16 0 -0.242 -1.858 1.563 +X5Z C3 C3 C CR16 0 -0.906 -2.939 2.107 +X5Z C4 C4 C CR6 0 -2.000 -3.488 1.444 +X5Z C5 C5 C CR16 0 -2.353 -2.883 0.245 +X5Z C6 C6 C CR16 0 -1.628 -1.806 -0.226 +X5Z C7 C7 C C1 0 -2.767 -4.647 1.954 +X5Z C8 C8 C C2 0 -2.629 -5.369 3.031 +X5Z H1 H1 H H 0 4.703 1.571 -0.177 +X5Z H2 H2 H H 0 4.583 1.538 1.385 +X5Z H3 H3 H H 0 4.232 2.859 0.589 +X5Z H4 H4 H H 0 1.325 2.697 3.325 +X5Z H5 H5 H H 0 2.413 3.428 2.468 +X5Z H6 H6 H H 0 2.789 2.130 3.288 +X5Z H7 H7 H H 0 -0.125 3.290 -3.810 +X5Z H8 H8 H H 0 -0.697 2.016 -4.557 +X5Z H9 H9 H H 0 0.846 2.145 -4.243 +X5Z H10 H10 H H 0 -1.927 3.808 -2.447 +X5Z H11 H11 H H 0 -2.222 3.732 -0.910 +X5Z H12 H12 H H 0 -3.083 2.878 -1.919 +X5Z H14 H14 H H 0 2.619 0.159 -2.180 +X5Z H15 H15 H H 0 -1.003 0.841 2.168 +X5Z H16 H16 H H 0 1.001 -1.020 -2.995 +X5Z H17 H17 H H 0 -2.410 0.712 0.798 +X5Z H18 H18 H H 0 0.495 -1.507 2.036 +X5Z H19 H19 H H 0 -0.614 -3.305 2.929 +X5Z H20 H20 H H 0 -3.088 -3.212 -0.252 +X5Z H21 H21 H H 0 -1.895 -1.413 -1.041 +X5Z H22 H22 H H 0 -3.490 -4.919 1.407 +X5Z H23 H23 H H 0 -3.227 -6.087 3.200 +X5Z H24 H24 H H 0 -1.934 -5.184 3.652 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +X5Z C22 C(CH3)(CCN)(NO) +X5Z C21 C(CH3)(CCN)(NO) +X5Z C20 C(CH3)(CCN)(NO) +X5Z C23 C(CH3)(CCN)(NO) +X5Z C24 C(CCN)(H)3 +X5Z C25 C(CCN)(H)3 +X5Z C26 C(CCN)(H)3 +X5Z C27 C(CCN)(H)3 +X5Z N09 N(CCC)(OH) +X5Z N10 N(CCC)(OH) +X5Z N11 N(CCC)(OH) +X5Z N12 N(CCC)(OH) +X5Z N13 N(NN) +X5Z N14 N(N)2 +X5Z N15 N(NN) +X5Z O03 O(NC)(H) +X5Z O04 O(NC)(H) +X5Z O05 O(NC)(H) +X5Z O06 O(NC)(H) +X5Z N1 N[6a](C[6a]C[6a]H)2{1|C<3>,2|H<1>} +X5Z C2 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X5Z C3 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X5Z C4 C[6a](C[6a]C[6a]H)2(CCH){1|N<2>,2|H<1>} +X5Z C5 C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>} +X5Z C6 C[6a](C[6a]C[6a]H)(N[6a]C[6a])(H){1|H<1>,2|C<3>} +X5Z C7 C(C[6a]C[6a]2)(CHH)(H) +X5Z C8 C(CC[6a]H)(H)2 +X5Z H1 H(CCHH) +X5Z H2 H(CCHH) +X5Z H3 H(CCHH) +X5Z H4 H(CCHH) +X5Z H5 H(CCHH) +X5Z H6 H(CCHH) +X5Z H7 H(CCHH) +X5Z H8 H(CCHH) +X5Z H9 H(CCHH) +X5Z H10 H(CCHH) +X5Z H11 H(CCHH) +X5Z H12 H(CCHH) +X5Z H14 H(ON) +X5Z H15 H(ON) +X5Z H16 H(ON) +X5Z H17 H(ON) +X5Z H18 H(C[6a]C[6a]N[6a]) +X5Z H19 H(C[6a]C[6a]2) +X5Z H20 H(C[6a]C[6a]2) +X5Z H21 H(C[6a]C[6a]N[6a]) +X5Z H22 H(CC[6a]C) +X5Z H23 H(CCH) +X5Z H24 H(CCH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order 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C21 C20 DOUBLE n 1.476 0.0100 1.476 0.0100 +X5Z C21 C25 SINGLE n 1.495 0.0127 1.495 0.0127 +X5Z C20 C24 SINGLE n 1.495 0.0127 1.495 0.0127 +X5Z N14 N15 DOUBLE n 1.130 0.0197 1.130 0.0197 +X5Z N1 C2 DOUBLE y 1.332 0.0124 1.332 0.0124 +X5Z C2 C3 SINGLE y 1.381 0.0100 1.381 0.0100 +X5Z C3 C4 DOUBLE y 1.389 0.0121 1.389 0.0121 +X5Z C4 C5 SINGLE y 1.389 0.0121 1.389 0.0121 +X5Z C5 C6 DOUBLE y 1.381 0.0100 1.381 0.0100 +X5Z N1 C6 SINGLE y 1.332 0.0124 1.332 0.0124 +X5Z C4 C7 SINGLE n 1.475 0.0103 1.475 0.0103 +X5Z C7 C8 DOUBLE n 1.294 0.0200 1.294 0.0200 +X5Z C24 H1 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C24 H2 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C24 H3 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C25 H4 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C25 H5 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C25 H6 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C26 H7 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C26 H8 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C26 H9 SINGLE n 1.092 0.0100 0.969 0.0173 +X5Z C27 H10 SINGLE n 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109.349 2.59 +X5Z H8 C26 H9 109.349 2.59 +X5Z C23 C27 H10 109.655 2.12 +X5Z C23 C27 H11 109.655 2.12 +X5Z C23 C27 H12 109.655 2.12 +X5Z H10 C27 H11 109.349 2.59 +X5Z H10 C27 H12 109.349 2.59 +X5Z H11 C27 H12 109.349 2.59 +X5Z O03 N09 C20 112.350 1.50 +X5Z O04 N10 C21 112.350 1.50 +X5Z C22 N11 O05 112.350 1.50 +X5Z C23 N12 O06 112.350 1.50 +X5Z N13 N14 N15 180.000 3.00 +X5Z N09 O03 H14 104.624 3.00 +X5Z N10 O04 H15 104.624 3.00 +X5Z N11 O05 H16 104.624 3.00 +X5Z N12 O06 H17 104.624 3.00 +X5Z C2 N1 C6 116.746 2.24 +X5Z N1 C2 C3 123.603 1.50 +X5Z N1 C2 H18 118.030 1.50 +X5Z C3 C2 H18 118.367 1.50 +X5Z C2 C3 C4 119.680 1.50 +X5Z C2 C3 H19 120.162 1.50 +X5Z C4 C3 H19 120.157 1.50 +X5Z C3 C4 C5 116.688 1.50 +X5Z C3 C4 C7 121.656 2.09 +X5Z C5 C4 C7 121.656 2.09 +X5Z C4 C5 C6 119.680 1.50 +X5Z C4 C5 H20 120.157 1.50 +X5Z C6 C5 H20 120.162 1.50 +X5Z C5 C6 N1 123.603 1.50 +X5Z C5 C6 H21 118.367 1.50 +X5Z N1 C6 H21 118.030 1.50 +X5Z C4 C7 C8 127.385 3.00 +X5Z C4 C7 H22 116.190 2.17 +X5Z C8 C7 H22 116.415 2.58 +X5Z C7 C8 H23 120.105 2.13 +X5Z C7 C8 H24 120.105 2.13 +X5Z H23 C8 H24 119.790 3.00 +X5Z N11 CO01 N12 77.78 4.25 +X5Z N11 CO01 N10 133.84 10.27 +X5Z N11 CO01 N09 85.2 4.64 +X5Z N11 CO01 N13 85.2 4.64 +X5Z N11 CO01 N1 133.84 10.27 +X5Z N12 CO01 N10 85.2 4.64 +X5Z N12 CO01 N09 133.84 10.27 +X5Z N12 CO01 N13 133.84 10.27 +X5Z N12 CO01 N1 85.2 4.64 +X5Z N10 CO01 N09 77.78 4.25 +X5Z N10 CO01 N13 133.84 10.27 +X5Z N10 CO01 N1 85.2 4.64 +X5Z N09 CO01 N13 85.2 4.64 +X5Z N09 CO01 N1 133.84 10.27 +X5Z N13 CO01 N1 77.78 4.25 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +X5Z sp2_sp2_1 C26 C22 N11 O05 180.000 5.0 2 +X5Z sp2_sp2_2 C26 C22 C23 C27 180.000 5.0 2 +X5Z sp2_sp3_1 C23 C22 C26 H7 0.000 20.0 6 +X5Z sp2_sp2_3 C22 N11 O05 H16 180.000 5.0 2 +X5Z sp2_sp2_4 C23 N12 O06 H17 180.000 5.0 2 +X5Z const_0 C3 C2 N1 C6 0.000 0.0 1 +X5Z const_1 C5 C6 N1 C2 0.000 0.0 1 +X5Z sp2_sp2_5 N09 C20 C21 N10 0.000 5.0 2 +X5Z sp2_sp3_2 N10 C21 C25 H4 0.000 20.0 6 +X5Z sp2_sp2_6 C20 C21 N10 O04 180.000 5.0 2 +X5Z const_2 N1 C2 C3 C4 0.000 0.0 1 +X5Z const_3 C2 C3 C4 C7 180.000 0.0 1 +X5Z const_4 C7 C4 C5 C6 180.000 0.0 1 +X5Z sp2_sp2_7 C3 C4 C7 C8 180.000 5.0 2 +X5Z const_5 C4 C5 C6 N1 0.000 0.0 1 +X5Z sp2_sp2_8 C4 C7 C8 H23 180.000 5.0 2 +X5Z sp2_sp3_3 N09 C20 C24 H1 0.000 20.0 6 +X5Z sp2_sp2_9 C21 C20 N09 O03 180.000 5.0 2 +X5Z sp2_sp2_10 C27 C23 N12 O06 180.000 5.0 2 +X5Z sp2_sp3_4 C22 C23 C27 H10 0.000 20.0 6 +X5Z sp2_sp2_11 C20 N09 O03 H14 180.000 5.0 2 +X5Z sp2_sp2_12 C21 N10 O04 H15 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +X5Z plan-8 CO01 0.060 +X5Z plan-8 N11 0.060 +X5Z plan-8 C22 0.060 +X5Z plan-8 O05 0.060 +X5Z plan-9 CO01 0.060 +X5Z plan-9 N12 0.060 +X5Z plan-9 C23 0.060 +X5Z plan-9 O06 0.060 +X5Z plan-10 CO01 0.060 +X5Z plan-10 N10 0.060 +X5Z plan-10 O04 0.060 +X5Z plan-10 C21 0.060 +X5Z plan-11 CO01 0.060 +X5Z plan-11 N09 0.060 +X5Z plan-11 O03 0.060 +X5Z plan-11 C20 0.060 +X5Z plan-12 CO01 0.060 +X5Z plan-12 N1 0.060 +X5Z plan-12 C2 0.060 +X5Z plan-12 C6 0.060 +X5Z plan-1 C2 0.020 +X5Z plan-1 C3 0.020 +X5Z plan-1 C4 0.020 +X5Z plan-1 C5 0.020 +X5Z plan-1 C6 0.020 +X5Z plan-1 C7 0.020 +X5Z plan-1 H18 0.020 +X5Z plan-1 H19 0.020 +X5Z plan-1 H20 0.020 +X5Z plan-1 H21 0.020 +X5Z plan-1 N1 0.020 +X5Z plan-2 C22 0.020 +X5Z plan-2 C23 0.020 +X5Z plan-2 C26 0.020 +X5Z plan-2 N11 0.020 +X5Z plan-3 C20 0.020 +X5Z plan-3 C21 0.020 +X5Z plan-3 C25 0.020 +X5Z plan-3 N10 0.020 +X5Z plan-4 C20 0.020 +X5Z plan-4 C21 0.020 +X5Z plan-4 C24 0.020 +X5Z plan-4 N09 0.020 +X5Z plan-5 C22 0.020 +X5Z plan-5 C23 0.020 +X5Z plan-5 C27 0.020 +X5Z plan-5 N12 0.020 +X5Z plan-6 C4 0.020 +X5Z plan-6 C7 0.020 +X5Z plan-6 C8 0.020 +X5Z plan-6 H22 0.020 +X5Z plan-7 C7 0.020 +X5Z plan-7 C8 0.020 +X5Z plan-7 H23 0.020 +X5Z plan-7 H24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +X5Z ring-1 N1 YES +X5Z ring-1 C2 YES +X5Z ring-1 C3 YES +X5Z ring-1 C4 YES +X5Z ring-1 C5 YES +X5Z ring-1 C6 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +X5Z acedrg 311 'dictionary generator' +X5Z 'acedrg_database' 12 'data source' +X5Z rdkit 2019.09.1 'Chemoinformatics tool' +X5Z servalcat 0.4.95 'optimization tool' +X5Z metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X8P.cif b/x/X8P.cif index 81eed6dd6c..01c3aaefec 100644 --- a/x/X8P.cif +++ b/x/X8P.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X8P X8P . NON-POLYMER 132 70 . data_comp_X8P - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,139 +20,139 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X8P RU71 RU71 RU RU 0.00 -25.779 -13.692 -10.866 -X8P C10 C10 C CH2 0 -18.662 -19.306 -7.046 -X8P C12 C12 C CH1 0 -18.571 -16.800 -8.437 -X8P C13 C13 C CH2 0 -18.283 -15.856 -7.253 -X8P C14 C14 C CR6 0 -19.356 -15.067 -6.524 -X8P C15 C15 C CR16 0 -18.924 -14.248 -5.483 -X8P C16 C16 C CR16 0 -19.817 -13.484 -4.749 -X8P C17 C17 C CR16 0 -21.157 -13.518 -5.038 -X8P C18 C18 C CR16 0 -21.613 -14.317 -6.055 -X8P C19 C19 C CR16 0 -20.727 -15.078 -6.800 -X8P C20 C20 C C 0 -19.025 -16.158 -9.772 -X8P C23 C23 C CH2 0 -18.931 -14.074 -11.176 -X8P C24 C24 C CH2 0 -20.231 -13.402 -11.603 -X8P C25 C25 C CH2 0 -20.841 -13.945 -12.908 -X8P C26 C26 C CR6 0 -22.226 -13.472 -13.301 -X8P C27 C27 C CR16 0 -23.342 -13.768 -12.526 -X8P C01 C01 C CH3 0 -17.176 -22.444 -9.735 -X8P C02 C02 C CT 0 -18.698 -22.554 -9.838 -X8P C03 C03 C CH3 0 -19.135 -23.915 -10.375 -X8P C04 C04 C CH3 0 -19.286 -21.410 -10.655 -X8P C06 C06 C C 0 -18.887 -22.770 -7.346 -X8P C09 C09 C CH1 0 -19.436 -20.476 -6.434 -X8P C29 C29 C CR16 0 -24.784 -12.720 -13.948 -X8P C30 C30 C CR16 0 -23.754 -12.375 -14.788 -X8P C31 C31 C CR16 0 -22.468 -12.761 -14.466 -X8P C32 C32 C CH2 0 -19.832 -20.237 -4.961 -X8P C33 C33 C CR6 0 -20.873 -19.157 -4.681 -X8P C34 C34 C CR16 0 -22.209 -19.336 -5.030 -X8P C35 C35 C CR16 0 -23.152 -18.356 -4.759 -X8P C36 C36 C CR16 0 -22.782 -17.196 -4.122 -X8P C37 C37 C CR16 0 -21.472 -17.008 -3.752 -X8P C38 C38 C CR16 0 -20.523 -17.979 -4.026 -X8P C39 C39 C CR16 0 -26.818 -9.695 -12.519 -X8P C40 C40 C CR16 0 -27.685 -10.756 -12.648 -X8P C41 C41 C CR16 0 -25.718 -9.811 -11.696 -X8P C42 C42 C CR6 0 -25.521 -11.004 -10.988 -X8P C43 C43 C CR6 0 -27.432 -11.920 -11.920 -X8P C44 C44 C CR6 0 -24.359 -11.258 -10.081 -X8P C45 C45 C CR6 0 -28.292 -13.138 -11.982 -X8P C46 C46 C CR16 0 -29.752 -15.445 -12.025 -X8P C47 C47 C CR16 0 -29.674 -13.077 -12.143 -X8P C48 C48 C CR16 0 -28.389 -15.434 -11.851 -X8P C49 C49 C CR16 0 -30.402 -14.247 -12.174 -X8P C50 C50 C CR16 0 -22.240 -11.816 -8.448 -X8P C51 C51 C CR16 0 -23.627 -10.218 -9.503 -X8P C52 C52 C CR16 0 -22.562 -10.510 -8.685 -X8P C53 C53 C CR16 0 -22.999 -12.801 -9.035 -X8P C54 C54 C CR16 0 -26.774 -14.842 -6.232 -X8P C55 C55 C CR6 0 -25.831 -15.024 -8.429 -X8P C56 C56 C CR6 0 -27.399 -13.363 -7.995 -X8P C57 C57 C CR16 0 -27.515 -13.775 -6.673 -X8P C58 C58 C CR16 0 -25.937 -15.481 -7.115 -X8P C59 C59 C CR6 0 -24.921 -15.742 -9.388 -X8P C60 C60 C CH3 0 -28.205 -12.199 -8.492 -X8P C61 C61 C CR16 0 -23.377 -17.144 -11.167 -X8P C62 C62 C CR16 0 -23.692 -16.263 -8.984 -X8P C63 C63 C CR6 0 -24.625 -16.643 -11.515 -X8P C64 C64 C CR16 0 -22.913 -16.951 -9.888 -X8P C65 C65 C CH3 0 -25.175 -16.824 -12.902 -X8P N08 N08 N NH1 0 -18.650 -21.709 -6.535 -X8P N22 N22 N NH1 0 -19.030 -14.822 -9.922 -X8P N28 N28 N NRD6 0 -24.610 -13.417 -12.818 -X8P N66 N66 N NRD6 0 -26.372 -12.028 -11.109 -X8P N67 N67 N NRD6 0 -27.645 -14.316 -11.823 -X8P N68 N68 N NRD6 0 -24.047 -12.568 -9.844 -X8P N69 N69 N NRD6 0 -26.580 -13.983 -8.875 -X8P N70 N70 N NRD6 0 -25.359 -15.915 -10.651 -X8P O05 O05 O O 0 -19.396 -22.383 -8.536 -X8P O07 O07 O O 0 -18.568 -23.911 -7.064 -X8P O21 O21 O O 0 -19.291 -16.903 -10.718 -X8P S11 S11 S S2 0 -19.706 -18.163 -7.985 -X8P H1 H1 H H 0 -18.205 -18.803 -6.340 -X8P H2 H2 H H 0 -17.972 -19.655 -7.649 -X8P H3 H3 H H 0 -17.731 -17.275 -8.652 -X8P H4 H4 H H 0 -17.615 -15.199 -7.574 -X8P H5 H5 H H 0 -17.817 -16.399 -6.568 -X8P H6 H6 H H 0 -18.004 -14.216 -5.274 -X8P H7 H7 H H 0 -19.500 -12.938 -4.047 -X8P H8 H8 H H 0 -21.764 -12.997 -4.537 -X8P H9 H9 H H 0 -22.534 -14.338 -6.259 -X8P H10 H10 H H 0 -21.063 -15.617 -7.496 -X8P H11 H11 H H 0 -18.242 -13.387 -11.067 -X8P H61 H61 H H 0 -18.617 -14.677 -11.883 -X8P H12 H12 H H 0 -20.887 -13.508 -10.877 -X8P H62 H62 H H 0 -20.058 -12.437 -11.711 -X8P H13 H13 H H 0 -20.223 -13.739 -13.640 -X8P H14 H14 H H 0 -20.865 -14.922 -12.851 -X8P H15 H15 H H 0 -23.196 -14.261 -11.738 -X8P H16 H16 H H 0 -16.936 -21.613 -9.289 -X8P H17 H17 H H 0 -16.782 -22.453 -10.627 -X8P H18 H18 H H 0 -16.820 -23.194 -9.225 -X8P H19 H19 H H 0 -18.803 -24.620 -9.791 -X8P H20 H20 H H 0 -18.782 -24.048 -11.273 -X8P H21 H21 H H 0 -20.108 -23.962 -10.401 -X8P H22 H22 H H 0 -20.257 -21.470 -10.653 -X8P H23 H23 H H 0 -18.962 -21.457 -11.573 -X8P H24 H24 H H 0 -19.022 -20.558 -10.265 -X8P H25 H25 H H 0 -20.265 -20.593 -6.945 -X8P H26 H26 H H 0 -25.657 -12.449 -14.174 -X8P H27 H27 H H 0 -23.923 -11.884 -15.575 -X8P H28 H28 H H 0 -21.748 -12.536 -15.034 -X8P H29 H29 H H 0 -19.017 -20.031 -4.448 -X8P H30 H30 H H 0 -20.172 -21.084 -4.597 -X8P H31 H31 H H 0 -22.472 -20.128 -5.470 -X8P H32 H32 H H 0 -24.052 -18.488 -5.012 -X8P H33 H33 H H 0 -23.426 -16.531 -3.937 -X8P H34 H34 H H 0 -21.216 -16.210 -3.318 -X8P H35 H35 H H 0 -19.625 -17.839 -3.769 -X8P H36 H36 H H 0 -26.971 -8.895 -12.998 -X8P H37 H37 H H 0 -28.442 -10.691 -13.208 -X8P H38 H38 H H 0 -25.119 -9.090 -11.605 -X8P H39 H39 H H 0 -30.229 -16.258 -12.040 -X8P H40 H40 H H 0 -30.108 -12.245 -12.248 -X8P H41 H41 H H 0 -27.949 -16.259 -11.747 -X8P H42 H42 H H 0 -31.336 -14.222 -12.294 -X8P H43 H43 H H 0 -21.516 -12.038 -7.889 -X8P H44 H44 H H 0 -23.853 -9.320 -9.673 -X8P H45 H45 H H 0 -22.060 -9.815 -8.291 -X8P H46 H46 H H 0 -22.765 -13.690 -8.869 -X8P H47 H47 H H 0 -26.840 -15.137 -5.336 -X8P H48 H48 H H 0 -28.092 -13.330 -6.094 -X8P H49 H49 H H 0 -25.420 -16.213 -6.822 -X8P H50 H50 H H 0 -28.846 -11.922 -7.819 -X8P H51 H51 H H 0 -28.690 -12.456 -9.286 -X8P H52 H52 H H 0 -27.615 -11.458 -8.696 -X8P H53 H53 H H 0 -22.867 -17.608 -11.793 -X8P H54 H54 H H 0 -23.379 -16.120 -8.106 -X8P H55 H55 H H 0 -22.072 -17.291 -9.629 -X8P H56 H56 H H 0 -26.092 -17.130 -12.850 -X8P H57 H57 H H 0 -24.651 -17.483 -13.384 -X8P H58 H58 H H 0 -25.147 -15.986 -13.379 -X8P H59 H59 H H 0 -18.042 -21.822 -5.935 -X8P H60 H60 H H 0 -19.027 -14.289 -9.236 +X8P RU71 RU71 RU RU 0.00 -25.562 -13.771 -10.913 +X8P C10 C10 C CH2 0 -18.471 -18.677 -6.405 +X8P C12 C12 C CH1 0 -17.682 -16.731 -8.490 +X8P C13 C13 C CH2 0 -17.767 -15.625 -7.419 +X8P C14 C14 C CR6 0 -19.038 -15.116 -6.761 +X8P C15 C15 C CR16 0 -18.869 -14.164 -5.757 +X8P C16 C16 C CR16 0 -19.953 -13.625 -5.083 +X8P C17 C17 C CR16 0 -21.228 -14.022 -5.396 +X8P C18 C18 C CR16 0 -21.426 -14.960 -6.377 +X8P C19 C19 C CR16 0 -20.348 -15.501 -7.059 +X8P C20 C20 C C 0 -18.540 -16.420 -9.733 +X8P C23 C23 C CH2 0 -18.652 -15.126 -11.885 +X8P C24 C24 C CH2 0 -19.991 -14.403 -11.841 +X8P C25 C25 C CH2 0 -20.456 -13.802 -13.187 +X8P C26 C26 C CR6 0 -21.924 -13.513 -13.449 +X8P C27 C27 C CR16 0 -22.946 -13.601 -12.506 +X8P C01 C01 C CH3 0 -18.520 -21.683 -10.782 +X8P C02 C02 C CT 0 -19.832 -21.673 -9.994 +X8P C03 C03 C CH3 0 -20.543 -23.026 -10.042 +X8P C04 C04 C CH3 0 -20.747 -20.547 -10.458 +X8P C06 C06 C C 0 -18.795 -21.863 -7.677 +X8P C09 C09 C CH1 0 -19.382 -19.885 -6.177 +X8P C29 C29 C CR16 0 -24.569 -12.976 -13.984 +X8P C30 C30 C CR16 0 -23.641 -12.836 -14.987 +X8P C31 C31 C CR16 0 -22.312 -13.105 -14.716 +X8P C32 C32 C CH2 0 -19.893 -19.963 -4.723 +X8P C33 C33 C CR6 0 -21.024 -19.000 -4.370 +X8P C34 C34 C CR16 0 -22.344 -19.291 -4.702 +X8P C35 C35 C CR16 0 -23.369 -18.417 -4.374 +X8P C36 C36 C CR16 0 -23.095 -17.248 -3.706 +X8P C37 C37 C CR16 0 -21.800 -16.945 -3.361 +X8P C38 C38 C CR16 0 -20.770 -17.813 -3.687 +X8P C39 C39 C CR16 0 -26.889 -9.574 -12.112 +X8P C40 C40 C CR16 0 -27.642 -10.670 -12.470 +X8P C41 C41 C CR16 0 -25.770 -9.738 -11.322 +X8P C42 C42 C CR6 0 -25.422 -11.027 -10.900 +X8P C43 C43 C CR6 0 -27.236 -11.935 -12.036 +X8P C44 C44 C CR6 0 -24.234 -11.357 -10.047 +X8P C45 C45 C CR6 0 -27.957 -13.213 -12.334 +X8P C46 C46 C CR16 0 -29.116 -15.650 -12.789 +X8P C47 C47 C CR16 0 -29.205 -13.280 -12.956 +X8P C48 C48 C CR16 0 -27.891 -15.515 -12.183 +X8P C49 C49 C CR16 0 -29.782 -14.515 -13.176 +X8P C50 C50 C CR16 0 -22.103 -12.128 -8.508 +X8P C51 C51 C CR16 0 -23.326 -10.400 -9.585 +X8P C52 C52 C CR16 0 -22.259 -10.799 -8.809 +X8P C53 C53 C CR16 0 -23.029 -13.024 -8.988 +X8P C54 C54 C CR16 0 -25.957 -14.165 -6.212 +X8P C55 C55 C CR6 0 -25.659 -15.136 -8.386 +X8P C56 C56 C CR6 0 -27.108 -13.336 -8.126 +X8P C57 C57 C CR16 0 -26.837 -13.270 -6.765 +X8P C58 C58 C CR16 0 -25.354 -15.096 -7.023 +X8P C59 C59 C CR6 0 -25.019 -16.151 -9.298 +X8P C60 C60 C CH3 0 -28.076 -12.368 -8.741 +X8P C61 C61 C CR16 0 -23.974 -18.022 -11.006 +X8P C62 C62 C CR16 0 -24.518 -17.358 -8.802 +X8P C63 C63 C CR6 0 -24.509 -16.827 -11.467 +X8P C64 C64 C CR16 0 -23.979 -18.285 -9.662 +X8P C65 C65 C CH3 0 -24.517 -16.556 -12.943 +X8P N08 N08 N NH1 0 -18.686 -21.126 -6.537 +X8P N22 N22 N NH1 0 -18.112 -15.462 -10.568 +X8P N28 N28 N NRD6 1 -24.248 -13.371 -12.747 +X8P N66 N66 N NRD6 1 -26.162 -12.088 -11.247 +X8P N67 N67 N NRD6 1 -27.296 -14.332 -11.962 +X8P N68 N68 N NRD6 1 -24.072 -12.677 -9.761 +X8P N69 N69 N NRD6 1 -26.490 -14.217 -8.941 +X8P N70 N70 N NRD6 1 -25.012 -15.891 -10.627 +X8P O05 O05 O O 0 -19.597 -21.253 -8.585 +X8P O07 O07 O O 0 -18.206 -22.919 -7.832 +X8P O21 O21 O O 0 -19.552 -17.088 -9.966 +X8P S11 S11 S S2 0 -17.829 -18.516 -8.095 +X8P H1 H1 H H 0 -18.969 -17.869 -6.176 +X8P H2 H2 H H 0 -17.707 -18.732 -5.793 +X8P H3 H3 H H 0 -16.756 -16.726 -8.835 +X8P H4 H4 H H 0 -17.329 -14.831 -7.817 +X8P H5 H5 H H 0 -17.170 -15.913 -6.683 +X8P H6 H6 H H 0 -17.997 -13.881 -5.533 +X8P H7 H7 H H 0 -19.813 -12.981 -4.408 +X8P H8 H8 H H 0 -21.966 -13.655 -4.935 +X8P H9 H9 H H 0 -22.303 -15.234 -6.594 +X8P H10 H10 H H 0 -20.508 -16.146 -7.725 +X8P H11 H11 H H 0 -17.996 -14.569 -12.354 +X8P H61 H61 H H 0 -18.751 -15.953 -12.400 +X8P H12 H12 H H 0 -20.668 -15.046 -11.525 +X8P H62 H62 H H 0 -19.930 -13.680 -11.173 +X8P H13 H13 H H 0 -19.964 -12.966 -13.321 +X8P H14 H14 H H 0 -20.142 -14.391 -13.904 +X8P H15 H15 H H 0 -22.721 -13.897 -11.649 +X8P H16 H16 H H 0 -18.073 -20.824 -10.685 +X8P H17 H17 H H 0 -18.700 -21.847 -11.725 +X8P H18 H18 H H 0 -17.936 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2.07 0.06 2.07 0.06 -X8P N67 RU71 SING n 2.07 0.06 2.07 0.06 -X8P N66 RU71 SING n 2.07 0.06 2.07 0.06 -X8P N70 RU71 SING n 2.07 0.06 2.07 0.06 -X8P RU71 N68 SING n 2.07 0.06 2.07 0.06 -X8P RU71 N69 SING n 2.07 0.06 2.07 0.06 +X8P N28 RU71 SINGLE n 2.07 0.06 2.07 0.06 +X8P N67 RU71 SINGLE n 2.07 0.06 2.07 0.06 +X8P N66 RU71 SINGLE n 2.07 0.06 2.07 0.06 +X8P N70 RU71 SINGLE n 2.07 0.06 2.07 0.06 +X8P RU71 N68 SINGLE n 2.07 0.06 2.07 0.06 +X8P RU71 N69 SINGLE n 2.07 0.06 2.07 0.06 X8P C30 C31 DOUBLE y 1.378 0.0184 1.378 0.0184 X8P C29 C30 SINGLE y 1.371 0.0187 1.371 0.0187 X8P C26 C31 SINGLE y 1.385 0.0130 1.385 0.0130 @@ -453,251 +452,263 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -X8P S11 C10 C09 114.696 3.00 -X8P S11 C10 H1 108.658 1.55 -X8P S11 C10 H2 108.658 1.55 -X8P C09 C10 H1 109.317 1.50 -X8P C09 C10 H2 109.317 1.50 -X8P H1 C10 H2 107.737 1.50 -X8P C20 C12 S11 112.021 3.00 -X8P C20 C12 C13 109.975 2.29 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121.351 1.50 -X8P C40 C43 N66 122.378 1.50 -X8P C45 C43 N66 116.279 1.50 -X8P C42 C44 C51 121.334 1.50 -X8P C42 C44 N68 116.581 1.50 -X8P C51 C44 N68 122.085 1.50 -X8P C47 C45 C43 121.334 1.50 -X8P C47 C45 N67 122.085 1.50 -X8P C43 C45 N67 116.581 1.50 -X8P C49 C46 C48 118.494 1.50 -X8P C49 C46 H39 120.818 1.50 -X8P C48 C46 H39 120.683 1.50 -X8P C49 C47 C45 119.060 1.50 -X8P C49 C47 H40 120.573 1.50 -X8P C45 C47 H40 120.367 1.50 -X8P C46 C48 N67 123.665 1.50 -X8P C46 C48 H41 118.470 1.50 -X8P N67 C48 H41 117.868 1.86 -X8P C47 C49 C46 119.277 1.50 -X8P C47 C49 H42 120.268 1.50 -X8P C46 C49 H42 120.455 1.50 -X8P C52 C50 C53 118.494 1.50 -X8P C52 C50 H43 120.818 1.50 -X8P C53 C50 H43 120.683 1.50 -X8P C44 C51 C52 119.060 1.50 -X8P C44 C51 H44 120.367 1.50 -X8P C52 C51 H44 120.573 1.50 -X8P C51 C52 C50 119.277 1.50 -X8P C51 C52 H45 120.268 1.50 -X8P C50 C52 H45 120.455 1.50 -X8P N68 C53 C50 123.665 1.50 -X8P N68 C53 H46 117.868 1.86 -X8P C50 C53 H46 118.470 1.50 -X8P C58 C54 C57 119.398 1.50 -X8P C58 C54 H47 120.223 1.50 -X8P C57 C54 H47 120.379 1.50 -X8P C59 C55 N69 116.187 1.50 -X8P C59 C55 C58 121.627 1.50 -X8P N69 C55 C58 122.186 1.50 -X8P N69 C56 C60 116.441 1.50 -X8P N69 C56 C57 121.666 1.50 -X8P C60 C56 C57 121.897 1.50 -X8P C56 C57 C54 119.370 1.50 -X8P C56 C57 H48 120.053 1.50 -X8P C54 C57 H48 120.577 1.50 -X8P C55 C58 C54 119.030 1.50 -X8P C55 C58 H49 120.382 1.50 -X8P C54 C58 H49 120.588 1.50 -X8P N70 C59 C62 122.186 1.50 -X8P N70 C59 C55 116.187 1.50 -X8P C62 C59 C55 121.627 1.50 -X8P C56 C60 H50 109.559 1.50 -X8P C56 C60 H51 109.559 1.50 -X8P C56 C60 H52 109.559 1.50 -X8P H50 C60 H51 109.327 3.00 -X8P H50 C60 H52 109.327 3.00 -X8P H51 C60 H52 109.327 3.00 -X8P C63 C61 C64 119.370 1.50 -X8P C63 C61 H53 120.053 1.50 -X8P C64 C61 H53 120.577 1.50 -X8P C64 C62 C59 119.030 1.50 -X8P C64 C62 H54 120.588 1.50 -X8P C59 C62 H54 120.382 1.50 -X8P C65 C63 C61 121.893 1.50 -X8P C65 C63 N70 116.445 1.50 -X8P C61 C63 N70 121.666 1.50 -X8P C61 C64 C62 119.398 1.50 -X8P C61 C64 H55 120.379 1.50 -X8P C62 C64 H55 120.223 1.50 -X8P C63 C65 H56 109.559 1.50 -X8P C63 C65 H57 109.559 1.50 -X8P C63 C65 H58 109.559 1.50 -X8P H56 C65 H57 109.327 3.00 -X8P H56 C65 H58 109.327 3.00 -X8P H57 C65 H58 109.327 3.00 -X8P C06 N08 C09 122.729 2.04 -X8P C06 N08 H59 119.411 3.00 -X8P C09 N08 H59 117.860 3.00 -X8P C23 N22 C20 122.941 3.00 -X8P C23 N22 H60 118.323 3.00 -X8P C20 N22 H60 118.736 3.00 -X8P C29 N28 C27 117.271 1.50 -X8P C43 N66 C42 117.768 1.50 -X8P C45 N67 C48 117.421 1.50 -X8P C44 N68 C53 117.421 1.50 -X8P C55 N69 C56 118.351 1.50 -X8P C63 N70 C59 118.351 1.50 -X8P C02 O05 C06 120.869 1.50 -X8P C12 S11 C10 101.383 1.50 -X8P N70 RU71 N67 90.003 2.689 -X8P N70 RU71 N28 90.003 2.689 -X8P N70 RU71 N66 180.0 3.121 -X8P N70 RU71 N68 90.003 2.689 -X8P N70 RU71 N69 90.003 2.689 -X8P N67 RU71 N28 90.003 2.689 -X8P N67 RU71 N66 90.003 2.689 -X8P N67 RU71 N68 180.0 3.121 -X8P N67 RU71 N69 90.003 2.689 -X8P N28 RU71 N66 90.003 2.689 -X8P N28 RU71 N68 90.003 2.689 -X8P N28 RU71 N69 180.0 3.121 -X8P N66 RU71 N68 90.003 2.689 -X8P N66 RU71 N69 90.003 2.689 -X8P N68 RU71 N69 90.003 2.689 +X8P RU71 N28 C29 121.3645 5.0 +X8P RU71 N28 C27 121.3645 5.0 +X8P RU71 N67 C45 121.2895 5.0 +X8P RU71 N67 C48 121.2895 5.0 +X8P RU71 N66 C43 121.1160 5.0 +X8P RU71 N66 C42 121.1160 5.0 +X8P RU71 N70 C63 120.8245 5.0 +X8P RU71 N70 C59 120.8245 5.0 +X8P RU71 N68 C44 121.2895 5.0 +X8P RU71 N68 C53 121.2895 5.0 +X8P RU71 N69 C55 120.8245 5.0 +X8P RU71 N69 C56 120.8245 5.0 +X8P S11 C10 C09 114.696 3.00 +X8P S11 C10 H1 108.658 1.55 +X8P S11 C10 H2 108.658 1.55 +X8P C09 C10 H1 109.317 1.50 +X8P C09 C10 H2 109.317 1.50 +X8P H1 C10 H2 107.737 1.50 +X8P C20 C12 S11 112.021 3.00 +X8P C20 C12 C13 109.975 2.29 +X8P C20 C12 H3 111.617 3.00 +X8P S11 C12 C13 112.610 3.00 +X8P S11 C12 H3 107.727 3.00 +X8P C13 C12 H3 109.190 1.50 +X8P C12 C13 C14 113.453 3.00 +X8P C12 C13 H4 108.885 1.50 +X8P C12 C13 H5 108.885 1.50 +X8P C14 C13 H4 108.878 1.50 +X8P C14 C13 H5 108.878 1.50 +X8P H4 C13 H5 107.694 1.50 +X8P C19 C14 C13 120.965 2.28 +X8P C19 C14 C15 118.071 1.50 +X8P C13 C14 C15 120.965 2.28 +X8P C14 C15 C16 120.673 1.50 +X8P C14 C15 H6 119.564 1.50 +X8P C16 C15 H6 119.763 1.50 +X8P C17 C16 C15 120.297 1.50 +X8P C17 C16 H7 119.907 1.50 +X8P C15 C16 H7 119.796 1.50 +X8P C18 C17 C16 119.995 1.50 +X8P C18 C17 H8 120.000 1.50 +X8P C16 C17 H8 120.000 1.50 +X8P C19 C18 C17 120.297 1.50 +X8P C19 C18 H9 119.796 1.50 +X8P C17 C18 H9 119.907 1.50 +X8P C18 C19 C14 120.673 1.50 +X8P C18 C19 H10 119.763 1.50 +X8P C14 C19 H10 119.564 1.50 +X8P N22 C20 O21 122.280 1.64 +X8P N22 C20 C12 116.956 1.50 +X8P O21 C20 C12 120.764 1.50 +X8P C24 C23 N22 112.200 2.75 +X8P C24 C23 H11 109.540 1.50 +X8P C24 C23 H61 109.540 1.50 +X8P N22 C23 H11 108.989 1.50 +X8P N22 C23 H61 108.989 1.50 +X8P H11 C23 H61 107.932 1.94 +X8P C25 C24 C23 112.787 1.91 +X8P C25 C24 H12 109.379 1.50 +X8P C25 C24 H62 109.379 1.50 +X8P C23 C24 H12 108.859 1.50 +X8P C23 C24 H62 108.859 1.50 +X8P H12 C24 H62 108.192 1.50 +X8P C26 C25 C24 114.117 3.00 +X8P C26 C25 H13 108.794 1.50 +X8P C26 C25 H14 108.794 1.50 +X8P C24 C25 H13 108.848 1.50 +X8P C24 C25 H14 108.848 1.50 +X8P H13 C25 H14 107.667 2.49 +X8P C31 C26 C25 121.814 3.00 +X8P C31 C26 C27 116.525 1.50 +X8P C25 C26 C27 121.661 2.40 +X8P C26 C27 N28 124.294 1.50 +X8P C26 C27 H15 118.145 3.00 +X8P N28 C27 H15 117.561 1.50 +X8P C02 C01 H16 109.498 1.50 +X8P C02 C01 H17 109.498 1.50 +X8P C02 C01 H18 109.498 1.50 +X8P H16 C01 H17 109.423 1.92 +X8P H16 C01 H18 109.423 1.92 +X8P H17 C01 H18 109.423 1.92 +X8P C03 C02 C01 111.556 1.74 +X8P C03 C02 C04 111.556 1.74 +X8P C03 C02 O05 107.310 3.00 +X8P C01 C02 C04 111.556 1.74 +X8P C01 C02 O05 107.310 3.00 +X8P C04 C02 O05 107.310 3.00 +X8P C02 C03 H19 109.498 1.50 +X8P C02 C03 H20 109.498 1.50 +X8P C02 C03 H21 109.498 1.50 +X8P H19 C03 H20 109.423 1.92 +X8P H19 C03 H21 109.423 1.92 +X8P H20 C03 H21 109.423 1.92 +X8P C02 C04 H22 109.498 1.50 +X8P C02 C04 H23 109.498 1.50 +X8P C02 C04 H24 109.498 1.50 +X8P H22 C04 H23 109.423 1.92 +X8P H22 C04 H24 109.423 1.92 +X8P H23 C04 H24 109.423 1.92 +X8P O05 C06 O07 125.546 1.50 +X8P O05 C06 N08 109.945 1.50 +X8P O07 C06 N08 124.509 1.50 +X8P N08 C09 C10 109.297 2.33 +X8P N08 C09 C32 110.374 1.50 +X8P N08 C09 H25 108.053 1.50 +X8P C10 C09 C32 110.213 1.75 +X8P C10 C09 H25 107.978 1.53 +X8P C32 C09 H25 107.871 1.50 +X8P C30 C29 N28 123.171 2.84 +X8P C30 C29 H26 118.628 1.50 +X8P N28 C29 H26 118.200 1.50 +X8P C31 C30 C29 118.766 1.50 +X8P C31 C30 H27 120.633 1.50 +X8P C29 C30 H27 120.602 1.50 +X8P C30 C31 C26 119.972 1.50 +X8P C30 C31 H28 120.305 1.50 +X8P C26 C31 H28 119.723 1.88 +X8P C09 C32 C33 113.831 2.16 +X8P C09 C32 H29 109.066 1.50 +X8P C09 C32 H30 109.066 1.50 +X8P C33 C32 H29 108.859 1.50 +X8P C33 C32 H30 108.859 1.50 +X8P H29 C32 H30 107.843 2.16 +X8P C32 C33 C38 120.965 1.50 +X8P C32 C33 C34 120.965 1.50 +X8P C38 C33 C34 118.071 1.50 +X8P C33 C34 C35 120.673 1.50 +X8P C33 C34 H31 119.564 1.50 +X8P C35 C34 H31 119.763 1.50 +X8P C34 C35 C36 120.297 1.50 +X8P C34 C35 H32 119.796 1.50 +X8P C36 C35 H32 119.907 1.50 +X8P C37 C36 C35 119.995 1.50 +X8P C37 C36 H33 120.000 1.50 +X8P C35 C36 H33 120.000 1.50 +X8P C38 C37 C36 120.297 1.50 +X8P C38 C37 H34 119.796 1.50 +X8P C36 C37 H34 119.907 1.50 +X8P C33 C38 C37 120.673 1.50 +X8P C33 C38 H35 119.564 1.50 +X8P C37 C38 H35 119.763 1.50 +X8P C40 C39 C41 119.500 1.50 +X8P C40 C39 H36 120.250 1.50 +X8P C41 C39 H36 120.250 1.50 +X8P C39 C40 C43 118.988 1.50 +X8P C39 C40 H37 120.609 1.50 +X8P C43 C40 H37 120.403 1.50 +X8P C39 C41 C42 118.988 1.50 +X8P C39 C41 H38 120.609 1.50 +X8P C42 C41 H38 120.403 1.50 +X8P C41 C42 N66 122.369 1.50 +X8P C41 C42 C44 121.360 1.50 +X8P N66 C42 C44 116.279 1.50 +X8P C40 C43 C45 121.351 1.50 +X8P C40 C43 N66 122.378 1.50 +X8P C45 C43 N66 116.279 1.50 +X8P C42 C44 C51 121.334 1.50 +X8P C42 C44 N68 116.581 1.50 +X8P C51 C44 N68 122.085 1.50 +X8P C47 C45 C43 121.334 1.50 +X8P C47 C45 N67 122.085 1.50 +X8P C43 C45 N67 116.581 1.50 +X8P C49 C46 C48 118.494 1.50 +X8P C49 C46 H39 120.818 1.50 +X8P C48 C46 H39 120.683 1.50 +X8P C49 C47 C45 119.060 1.50 +X8P C49 C47 H40 120.573 1.50 +X8P C45 C47 H40 120.367 1.50 +X8P C46 C48 N67 123.665 1.50 +X8P C46 C48 H41 118.470 1.50 +X8P N67 C48 H41 117.868 1.86 +X8P C47 C49 C46 119.277 1.50 +X8P C47 C49 H42 120.268 1.50 +X8P C46 C49 H42 120.455 1.50 +X8P C52 C50 C53 118.494 1.50 +X8P C52 C50 H43 120.818 1.50 +X8P C53 C50 H43 120.683 1.50 +X8P C44 C51 C52 119.060 1.50 +X8P C44 C51 H44 120.367 1.50 +X8P C52 C51 H44 120.573 1.50 +X8P C51 C52 C50 119.277 1.50 +X8P C51 C52 H45 120.268 1.50 +X8P C50 C52 H45 120.455 1.50 +X8P N68 C53 C50 123.665 1.50 +X8P N68 C53 H46 117.868 1.86 +X8P C50 C53 H46 118.470 1.50 +X8P C58 C54 C57 119.398 1.50 +X8P C58 C54 H47 120.223 1.50 +X8P C57 C54 H47 120.379 1.50 +X8P C59 C55 N69 116.187 1.50 +X8P C59 C55 C58 121.627 1.50 +X8P N69 C55 C58 122.186 1.50 +X8P N69 C56 C60 116.441 1.50 +X8P N69 C56 C57 121.666 1.50 +X8P C60 C56 C57 121.897 1.50 +X8P C56 C57 C54 119.370 1.50 +X8P C56 C57 H48 120.053 1.50 +X8P C54 C57 H48 120.577 1.50 +X8P C55 C58 C54 119.030 1.50 +X8P C55 C58 H49 120.382 1.50 +X8P C54 C58 H49 120.588 1.50 +X8P N70 C59 C62 122.186 1.50 +X8P N70 C59 C55 116.187 1.50 +X8P C62 C59 C55 121.627 1.50 +X8P C56 C60 H50 109.559 1.50 +X8P C56 C60 H51 109.559 1.50 +X8P C56 C60 H52 109.559 1.50 +X8P H50 C60 H51 109.327 3.00 +X8P H50 C60 H52 109.327 3.00 +X8P H51 C60 H52 109.327 3.00 +X8P C63 C61 C64 119.370 1.50 +X8P C63 C61 H53 120.053 1.50 +X8P C64 C61 H53 120.577 1.50 +X8P C64 C62 C59 119.030 1.50 +X8P C64 C62 H54 120.588 1.50 +X8P C59 C62 H54 120.382 1.50 +X8P C65 C63 C61 121.893 1.50 +X8P C65 C63 N70 116.445 1.50 +X8P C61 C63 N70 121.666 1.50 +X8P C61 C64 C62 119.398 1.50 +X8P C61 C64 H55 120.379 1.50 +X8P C62 C64 H55 120.223 1.50 +X8P C63 C65 H56 109.559 1.50 +X8P C63 C65 H57 109.559 1.50 +X8P C63 C65 H58 109.559 1.50 +X8P H56 C65 H57 109.327 3.00 +X8P H56 C65 H58 109.327 3.00 +X8P H57 C65 H58 109.327 3.00 +X8P C06 N08 C09 122.729 2.04 +X8P C06 N08 H59 119.411 3.00 +X8P C09 N08 H59 117.860 3.00 +X8P C23 N22 C20 122.941 3.00 +X8P C23 N22 H60 118.323 3.00 +X8P C20 N22 H60 118.736 3.00 +X8P C29 N28 C27 117.271 1.50 +X8P C43 N66 C42 117.768 1.50 +X8P C45 N67 C48 117.421 1.50 +X8P C44 N68 C53 117.421 1.50 +X8P C55 N69 C56 118.351 1.50 +X8P C63 N70 C59 118.351 1.50 +X8P C02 O05 C06 120.869 1.50 +X8P C12 S11 C10 101.383 1.50 +X8P N28 RU71 N67 90.0 2.69 +X8P N28 RU71 N66 90.0 2.69 +X8P N28 RU71 N70 90.0 2.69 +X8P N28 RU71 N68 90.0 2.69 +X8P N28 RU71 N69 180.0 3.12 +X8P N67 RU71 N66 90.0 2.69 +X8P N67 RU71 N70 90.0 2.69 +X8P N67 RU71 N68 180.0 3.12 +X8P N67 RU71 N69 90.0 2.69 +X8P N66 RU71 N70 180.0 3.12 +X8P N66 RU71 N68 90.0 2.69 +X8P N66 RU71 N69 90.0 2.69 +X8P N70 RU71 N68 90.0 2.69 +X8P N70 RU71 N69 90.0 2.69 +X8P N68 RU71 N69 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -709,120 +720,79 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X8P sp3_sp3_64 N08 C09 C10 S11 180.000 10.0 3 -X8P sp3_sp3_61 C09 C10 S11 C12 180.000 10.0 3 -X8P sp3_sp3_10 N22 C23 C24 C25 180.000 10.0 3 -X8P sp2_sp3_14 C20 N22 C23 C24 120.000 20.0 6 -X8P sp3_sp3_1 C23 C24 C25 C26 180.000 10.0 3 -X8P sp2_sp3_2 C31 C26 C25 C24 -90.000 20.0 6 -X8P const_141 C31 C26 C27 N28 0.000 0.0 1 -X8P const_144 C25 C26 C27 H15 0.000 0.0 1 -X8P const_21 C27 C26 C31 C30 0.000 0.0 1 -X8P const_24 C25 C26 C31 H28 0.000 0.0 1 -X8P const_35 C26 C27 N28 C29 0.000 0.0 1 -X8P sp3_sp3_28 H16 C01 C02 C03 180.000 10.0 3 -X8P sp3_sp3_22 C01 C02 C03 H19 60.000 10.0 3 -X8P sp3_sp3_40 C03 C02 C04 H22 60.000 10.0 3 -X8P sp3_sp3_46 C03 C02 O05 C06 180.000 20.0 3 -X8P sp2_sp2_175 O05 C06 N08 C09 180.000 5.0 2 -X8P sp2_sp2_178 O07 C06 N08 H59 180.000 5.0 2 -X8P sp2_sp2_173 O07 C06 O05 C02 180.000 5.0 2 -X8P sp3_sp3_52 C20 C12 C13 C14 180.000 10.0 3 -X8P sp3_sp3_49 C20 C12 S11 C10 180.000 10.0 3 -X8P sp2_sp3_19 N22 C20 C12 S11 0.000 20.0 6 -X8P sp3_sp3_73 N08 C09 C32 C33 180.000 10.0 3 -X8P sp2_sp3_37 C06 N08 C09 C10 0.000 20.0 6 -X8P const_29 N28 C29 C30 C31 0.000 0.0 1 -X8P const_32 H26 C29 C30 H27 0.000 0.0 1 -X8P const_33 C30 C29 N28 C27 0.000 0.0 1 -X8P const_25 C29 C30 C31 C26 0.000 0.0 1 -X8P const_28 H27 C30 C31 H28 0.000 0.0 1 -X8P sp2_sp3_44 C38 C33 C32 C09 -90.000 20.0 6 -X8P const_187 C38 C33 C34 C35 0.000 0.0 1 -X8P const_190 C32 C33 C34 H31 0.000 0.0 1 -X8P const_37 C34 C33 C38 C37 0.000 0.0 1 -X8P const_40 C32 C33 C38 H35 0.000 0.0 1 -X8P const_53 C33 C34 C35 C36 0.000 0.0 1 -X8P const_56 H31 C34 C35 H32 0.000 0.0 1 -X8P const_49 C34 C35 C36 C37 0.000 0.0 1 -X8P const_52 H32 C35 C36 H33 0.000 0.0 1 -X8P const_45 C35 C36 C37 C38 0.000 0.0 1 -X8P const_48 H33 C36 C37 H34 0.000 0.0 1 -X8P const_41 C36 C37 C38 C33 0.000 0.0 1 -X8P const_44 H34 C37 C38 H35 0.000 0.0 1 -X8P sp2_sp3_32 C19 C14 C13 C12 -90.000 20.0 6 -X8P const_57 C41 C39 C40 C43 0.000 0.0 1 -X8P const_60 H36 C39 C40 H37 0.000 0.0 1 -X8P const_145 C40 C39 C41 C42 0.000 0.0 1 -X8P const_148 H36 C39 C41 H38 0.000 0.0 1 -X8P const_61 C39 C40 C43 N66 0.000 0.0 1 -X8P const_64 H37 C40 C43 C45 0.000 0.0 1 -X8P const_69 C39 C41 C42 N66 0.000 0.0 1 -X8P const_72 H38 C41 C42 C44 0.000 0.0 1 -X8P sp2_sp2_155 C41 C42 C44 C51 180.000 5.0 2 -X8P sp2_sp2_158 N66 C42 C44 N68 180.000 5.0 2 -X8P const_67 C41 C42 N66 C43 0.000 0.0 1 -X8P sp2_sp2_149 C40 C43 C45 C47 180.000 5.0 2 -X8P sp2_sp2_152 N66 C43 C45 N67 180.000 5.0 2 -X8P const_65 C40 C43 N66 C42 0.000 0.0 1 -X8P const_73 N68 C44 C51 C52 0.000 0.0 1 -X8P const_76 C42 C44 C51 H44 0.000 0.0 1 -X8P const_159 C51 C44 N68 C53 0.000 0.0 1 -X8P const_91 N67 C45 C47 C49 0.000 0.0 1 -X8P const_94 C43 C45 C47 H40 0.000 0.0 1 -X8P const_153 C47 C45 N67 C48 0.000 0.0 1 -X8P const_103 C49 C46 C48 N67 0.000 0.0 1 -X8P const_106 H39 C46 C48 H41 0.000 0.0 1 -X8P const_99 C48 C46 C49 C47 0.000 0.0 1 -X8P const_102 H39 C46 C49 H42 0.000 0.0 1 -X8P const_95 C45 C47 C49 C46 0.000 0.0 1 -X8P const_98 H40 C47 C49 H42 0.000 0.0 1 -X8P const_179 C19 C14 C15 C16 0.000 0.0 1 -X8P const_182 C13 C14 C15 H6 0.000 0.0 1 -X8P const_sp2_sp2_1 C15 C14 C19 C18 0.000 0.0 1 -X8P const_sp2_sp2_4 C13 C14 C19 H10 0.000 0.0 1 -X8P const_107 C46 C48 N67 C45 0.000 0.0 1 -X8P const_81 C53 C50 C52 C51 0.000 0.0 1 -X8P const_84 H43 C50 C52 H45 0.000 0.0 1 -X8P const_85 C52 C50 C53 N68 0.000 0.0 1 -X8P const_88 H43 C50 C53 H46 0.000 0.0 1 -X8P const_77 C44 C51 C52 C50 0.000 0.0 1 -X8P const_80 H44 C51 C52 H45 0.000 0.0 1 -X8P const_89 C50 C53 N68 C44 0.000 0.0 1 -X8P const_183 C58 C54 C57 C56 0.000 0.0 1 -X8P const_186 H47 C54 C57 H48 0.000 0.0 1 -X8P const_109 C57 C54 C58 C55 0.000 0.0 1 -X8P const_112 H47 C54 C58 H49 0.000 0.0 1 -X8P const_113 N69 C55 C58 C54 0.000 0.0 1 -X8P const_116 C59 C55 C58 H49 0.000 0.0 1 -X8P sp2_sp2_169 C58 C55 C59 C62 180.000 5.0 2 -X8P sp2_sp2_172 N69 C55 C59 N70 180.000 5.0 2 -X8P const_117 C58 C55 N69 C56 0.000 0.0 1 -X8P const_121 N69 C56 C57 C54 0.000 0.0 1 -X8P const_124 C60 C56 C57 H48 0.000 0.0 1 -X8P sp2_sp3_25 N69 C56 C60 H50 150.000 20.0 6 -X8P const_119 C57 C56 N69 C55 0.000 0.0 1 -X8P const_17 C14 C15 C16 C17 0.000 0.0 1 -X8P const_20 H6 C15 C16 H7 0.000 0.0 1 -X8P const_165 N70 C59 C62 C64 0.000 0.0 1 -X8P const_168 C55 C59 C62 H54 0.000 0.0 1 -X8P const_125 C62 C59 N70 C63 0.000 0.0 1 -X8P const_129 C64 C61 C63 N70 0.000 0.0 1 -X8P const_132 H53 C61 C63 C65 0.000 0.0 1 -X8P const_133 C63 C61 C64 C62 0.000 0.0 1 -X8P const_136 H53 C61 C64 H55 0.000 0.0 1 -X8P const_137 C59 C62 C64 C61 0.000 0.0 1 -X8P const_140 H54 C62 C64 H55 0.000 0.0 1 -X8P sp2_sp3_7 C61 C63 C65 H56 150.000 20.0 6 -X8P const_127 C61 C63 N70 C59 0.000 0.0 1 -X8P const_13 C15 C16 C17 C18 0.000 0.0 1 -X8P const_16 H7 C16 C17 H8 0.000 0.0 1 -X8P const_sp2_sp2_9 C16 C17 C18 C19 0.000 0.0 1 -X8P const_12 H8 C17 C18 H9 0.000 0.0 1 -X8P const_sp2_sp2_5 C17 C18 C19 C14 0.000 0.0 1 -X8P const_sp2_sp2_8 H9 C18 C19 H10 0.000 0.0 1 -X8P sp2_sp2_161 C12 C20 N22 C23 180.000 5.0 2 -X8P sp2_sp2_164 O21 C20 N22 H60 180.000 5.0 2 +X8P sp3_sp3_1 N08 C09 C10 S11 180.000 10.0 3 +X8P sp3_sp3_2 C09 C10 S11 C12 180.000 10.0 3 +X8P sp3_sp3_3 N22 C23 C24 C25 180.000 10.0 3 +X8P sp2_sp3_1 C20 N22 C23 C24 120.000 20.0 6 +X8P sp3_sp3_4 C23 C24 C25 C26 180.000 10.0 3 +X8P sp2_sp3_2 C31 C26 C25 C24 -90.000 20.0 6 +X8P const_0 C25 C26 C27 N28 180.000 0.0 1 +X8P const_1 C25 C26 C31 C30 180.000 0.0 1 +X8P const_2 C26 C27 N28 C29 0.000 0.0 1 +X8P sp3_sp3_5 H16 C01 C02 C03 180.000 10.0 3 +X8P sp3_sp3_6 C01 C02 C03 H19 60.000 10.0 3 +X8P sp3_sp3_7 C03 C02 C04 H22 60.000 10.0 3 +X8P sp2_sp3_3 C03 C02 O05 C06 180.000 20.0 3 +X8P sp2_sp2_1 O05 C06 N08 C09 180.000 5.0 2 +X8P sp2_sp2_2 O07 C06 O05 C02 180.000 5.0 2 +X8P sp3_sp3_8 C20 C12 C13 C14 180.000 10.0 3 +X8P sp3_sp3_9 C20 C12 S11 C10 180.000 10.0 3 +X8P sp2_sp3_4 N22 C20 C12 S11 0.000 20.0 6 +X8P sp3_sp3_10 N08 C09 C32 C33 180.000 10.0 3 +X8P sp2_sp3_5 C06 N08 C09 C10 0.000 20.0 6 +X8P const_3 N28 C29 C30 C31 0.000 0.0 1 +X8P const_4 C30 C29 N28 C27 0.000 0.0 1 +X8P const_5 C29 C30 C31 C26 0.000 0.0 1 +X8P sp2_sp3_6 C38 C33 C32 C09 -90.000 20.0 6 +X8P const_6 C32 C33 C34 C35 180.000 0.0 1 +X8P const_7 C32 C33 C38 C37 180.000 0.0 1 +X8P const_8 C33 C34 C35 C36 0.000 0.0 1 +X8P const_9 C34 C35 C36 C37 0.000 0.0 1 +X8P const_10 C35 C36 C37 C38 0.000 0.0 1 +X8P const_11 C36 C37 C38 C33 0.000 0.0 1 +X8P sp2_sp3_7 C19 C14 C13 C12 -90.000 20.0 6 +X8P const_12 C41 C39 C40 C43 0.000 0.0 1 +X8P const_13 C40 C39 C41 C42 0.000 0.0 1 +X8P const_14 C39 C40 C43 C45 180.000 0.0 1 +X8P const_15 C39 C41 C42 N66 0.000 0.0 1 +X8P sp2_sp2_3 C41 C42 C44 C51 180.000 5.0 2 +X8P const_16 C41 C42 N66 C43 0.000 0.0 1 +X8P sp2_sp2_4 C40 C43 C45 C47 180.000 5.0 2 +X8P const_17 C40 C43 N66 C42 0.000 0.0 1 +X8P const_18 C42 C44 C51 C52 180.000 0.0 1 +X8P const_19 C42 C44 N68 C53 180.000 0.0 1 +X8P const_20 C43 C45 C47 C49 180.000 0.0 1 +X8P const_21 C47 C45 N67 C48 0.000 0.0 1 +X8P const_22 C49 C46 C48 N67 0.000 0.0 1 +X8P const_23 C48 C46 C49 C47 0.000 0.0 1 +X8P const_24 C45 C47 C49 C46 0.000 0.0 1 +X8P const_25 C13 C14 C15 C16 180.000 0.0 1 +X8P const_26 C13 C14 C19 C18 180.000 0.0 1 +X8P const_27 C46 C48 N67 C45 0.000 0.0 1 +X8P const_28 C53 C50 C52 C51 0.000 0.0 1 +X8P const_29 C52 C50 C53 N68 0.000 0.0 1 +X8P const_30 C44 C51 C52 C50 0.000 0.0 1 +X8P const_31 C50 C53 N68 C44 0.000 0.0 1 +X8P const_32 C58 C54 C57 C56 0.000 0.0 1 +X8P const_33 C57 C54 C58 C55 0.000 0.0 1 +X8P const_34 C59 C55 C58 C54 180.000 0.0 1 +X8P sp2_sp2_5 N69 C55 C59 N70 180.000 5.0 2 +X8P const_35 C59 C55 N69 C56 180.000 0.0 1 +X8P const_36 C60 C56 C57 C54 180.000 0.0 1 +X8P sp2_sp3_8 N69 C56 C60 H50 150.000 20.0 6 +X8P const_37 C60 C56 N69 C55 180.000 0.0 1 +X8P const_38 C14 C15 C16 C17 0.000 0.0 1 +X8P const_39 N70 C59 C62 C64 0.000 0.0 1 +X8P const_40 C62 C59 N70 C63 0.000 0.0 1 +X8P const_41 C64 C61 C63 C65 180.000 0.0 1 +X8P const_42 C63 C61 C64 C62 0.000 0.0 1 +X8P const_43 C59 C62 C64 C61 0.000 0.0 1 +X8P sp2_sp3_9 C61 C63 C65 H56 150.000 20.0 6 +X8P const_44 C65 C63 N70 C59 180.000 0.0 1 +X8P const_45 C15 C16 C17 C18 0.000 0.0 1 +X8P const_46 C16 C17 C18 C19 0.000 0.0 1 +X8P const_47 C17 C18 C19 C14 0.000 0.0 1 +X8P sp2_sp2_6 O21 C20 N22 C23 0.000 5.0 2 loop_ _chem_comp_chir.comp_id @@ -833,120 +803,144 @@ _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign X8P chir_1 C12 S11 C20 C13 negative -X8P chir_2 C09 N08 C10 C32 positive -X8P chir_3 C02 O05 C03 C01 both +X8P chir_2 C02 O05 C03 C01 both +X8P chir_3 C09 N08 C10 C32 positive loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X8P plan-1 C25 0.020 -X8P plan-1 C26 0.020 -X8P plan-1 C27 0.020 -X8P plan-1 C29 0.020 -X8P plan-1 C30 0.020 -X8P plan-1 C31 0.020 -X8P plan-1 H15 0.020 -X8P plan-1 H26 0.020 -X8P plan-1 H27 0.020 -X8P plan-1 H28 0.020 -X8P plan-1 N28 0.020 -X8P plan-2 C32 0.020 -X8P plan-2 C33 0.020 -X8P plan-2 C34 0.020 -X8P plan-2 C35 0.020 -X8P plan-2 C36 0.020 -X8P plan-2 C37 0.020 -X8P plan-2 C38 0.020 -X8P plan-2 H31 0.020 -X8P plan-2 H32 0.020 -X8P plan-2 H33 0.020 -X8P plan-2 H34 0.020 -X8P plan-2 H35 0.020 -X8P plan-3 C39 0.020 -X8P plan-3 C40 0.020 -X8P plan-3 C41 0.020 -X8P plan-3 C42 0.020 -X8P plan-3 C43 0.020 -X8P plan-3 C44 0.020 -X8P plan-3 C45 0.020 -X8P plan-3 H36 0.020 -X8P plan-3 H37 0.020 -X8P plan-3 H38 0.020 -X8P plan-3 N66 0.020 -X8P plan-4 C42 0.020 -X8P plan-4 C44 0.020 -X8P plan-4 C50 0.020 -X8P plan-4 C51 0.020 -X8P plan-4 C52 0.020 -X8P plan-4 C53 0.020 -X8P plan-4 H43 0.020 -X8P plan-4 H44 0.020 -X8P plan-4 H45 0.020 -X8P plan-4 H46 0.020 -X8P plan-4 N68 0.020 -X8P plan-5 C43 0.020 -X8P plan-5 C45 0.020 -X8P plan-5 C46 0.020 -X8P plan-5 C47 0.020 -X8P plan-5 C48 0.020 -X8P plan-5 C49 0.020 -X8P plan-5 H39 0.020 -X8P plan-5 H40 0.020 -X8P plan-5 H41 0.020 -X8P plan-5 H42 0.020 -X8P plan-5 N67 0.020 -X8P plan-6 C13 0.020 -X8P plan-6 C14 0.020 -X8P plan-6 C15 0.020 -X8P plan-6 C16 0.020 -X8P plan-6 C17 0.020 -X8P plan-6 C18 0.020 -X8P plan-6 C19 0.020 -X8P plan-6 H10 0.020 -X8P plan-6 H6 0.020 -X8P plan-6 H7 0.020 -X8P plan-6 H8 0.020 -X8P plan-6 H9 0.020 -X8P plan-7 C54 0.020 -X8P plan-7 C55 0.020 -X8P plan-7 C56 0.020 -X8P plan-7 C57 0.020 -X8P plan-7 C58 0.020 -X8P plan-7 C59 0.020 -X8P plan-7 C60 0.020 -X8P plan-7 H47 0.020 -X8P plan-7 H48 0.020 -X8P plan-7 H49 0.020 -X8P plan-7 N69 0.020 -X8P plan-8 C55 0.020 -X8P plan-8 C59 0.020 -X8P plan-8 C61 0.020 -X8P plan-8 C62 0.020 -X8P plan-8 C63 0.020 -X8P plan-8 C64 0.020 -X8P plan-8 C65 0.020 -X8P plan-8 H53 0.020 -X8P plan-8 H54 0.020 -X8P plan-8 H55 0.020 -X8P plan-8 N70 0.020 -X8P plan-9 C12 0.020 -X8P plan-9 C20 0.020 -X8P plan-9 N22 0.020 -X8P plan-9 O21 0.020 -X8P plan-10 C06 0.020 -X8P plan-10 N08 0.020 -X8P plan-10 O05 0.020 -X8P plan-10 O07 0.020 -X8P plan-11 C06 0.020 -X8P plan-11 C09 0.020 -X8P plan-11 H59 0.020 -X8P plan-11 N08 0.020 -X8P plan-12 C20 0.020 -X8P plan-12 C23 0.020 -X8P plan-12 H60 0.020 -X8P plan-12 N22 0.020 +X8P plan-13 RU71 0.060 +X8P plan-13 N28 0.060 +X8P plan-13 C29 0.060 +X8P plan-13 C27 0.060 +X8P plan-14 RU71 0.060 +X8P plan-14 N67 0.060 +X8P plan-14 C45 0.060 +X8P plan-14 C48 0.060 +X8P plan-15 RU71 0.060 +X8P plan-15 N66 0.060 +X8P plan-15 C43 0.060 +X8P plan-15 C42 0.060 +X8P plan-16 RU71 0.060 +X8P plan-16 N70 0.060 +X8P plan-16 C63 0.060 +X8P plan-16 C59 0.060 +X8P plan-17 RU71 0.060 +X8P plan-17 N68 0.060 +X8P plan-17 C44 0.060 +X8P plan-17 C53 0.060 +X8P plan-18 RU71 0.060 +X8P plan-18 N69 0.060 +X8P plan-18 C55 0.060 +X8P plan-18 C56 0.060 +X8P plan-1 C25 0.020 +X8P plan-1 C26 0.020 +X8P plan-1 C27 0.020 +X8P plan-1 C29 0.020 +X8P plan-1 C30 0.020 +X8P plan-1 C31 0.020 +X8P plan-1 H15 0.020 +X8P plan-1 H26 0.020 +X8P plan-1 H27 0.020 +X8P plan-1 H28 0.020 +X8P plan-1 N28 0.020 +X8P plan-2 C32 0.020 +X8P plan-2 C33 0.020 +X8P plan-2 C34 0.020 +X8P plan-2 C35 0.020 +X8P plan-2 C36 0.020 +X8P plan-2 C37 0.020 +X8P plan-2 C38 0.020 +X8P plan-2 H31 0.020 +X8P plan-2 H32 0.020 +X8P plan-2 H33 0.020 +X8P plan-2 H34 0.020 +X8P plan-2 H35 0.020 +X8P plan-3 C39 0.020 +X8P plan-3 C40 0.020 +X8P plan-3 C41 0.020 +X8P plan-3 C42 0.020 +X8P plan-3 C43 0.020 +X8P plan-3 C44 0.020 +X8P plan-3 C45 0.020 +X8P plan-3 H36 0.020 +X8P plan-3 H37 0.020 +X8P plan-3 H38 0.020 +X8P plan-3 N66 0.020 +X8P plan-4 C42 0.020 +X8P plan-4 C44 0.020 +X8P plan-4 C50 0.020 +X8P plan-4 C51 0.020 +X8P plan-4 C52 0.020 +X8P plan-4 C53 0.020 +X8P plan-4 H43 0.020 +X8P plan-4 H44 0.020 +X8P plan-4 H45 0.020 +X8P plan-4 H46 0.020 +X8P plan-4 N68 0.020 +X8P plan-5 C43 0.020 +X8P plan-5 C45 0.020 +X8P plan-5 C46 0.020 +X8P plan-5 C47 0.020 +X8P plan-5 C48 0.020 +X8P plan-5 C49 0.020 +X8P plan-5 H39 0.020 +X8P plan-5 H40 0.020 +X8P plan-5 H41 0.020 +X8P plan-5 H42 0.020 +X8P plan-5 N67 0.020 +X8P plan-6 C13 0.020 +X8P plan-6 C14 0.020 +X8P plan-6 C15 0.020 +X8P plan-6 C16 0.020 +X8P plan-6 C17 0.020 +X8P plan-6 C18 0.020 +X8P plan-6 C19 0.020 +X8P plan-6 H10 0.020 +X8P plan-6 H6 0.020 +X8P plan-6 H7 0.020 +X8P plan-6 H8 0.020 +X8P plan-6 H9 0.020 +X8P plan-7 C54 0.020 +X8P plan-7 C55 0.020 +X8P plan-7 C56 0.020 +X8P plan-7 C57 0.020 +X8P plan-7 C58 0.020 +X8P plan-7 C59 0.020 +X8P plan-7 C60 0.020 +X8P plan-7 H47 0.020 +X8P plan-7 H48 0.020 +X8P plan-7 H49 0.020 +X8P plan-7 N69 0.020 +X8P plan-8 C55 0.020 +X8P plan-8 C59 0.020 +X8P plan-8 C61 0.020 +X8P plan-8 C62 0.020 +X8P plan-8 C63 0.020 +X8P plan-8 C64 0.020 +X8P plan-8 C65 0.020 +X8P plan-8 H53 0.020 +X8P plan-8 H54 0.020 +X8P plan-8 H55 0.020 +X8P plan-8 N70 0.020 +X8P plan-9 C12 0.020 +X8P plan-9 C20 0.020 +X8P plan-9 N22 0.020 +X8P plan-9 O21 0.020 +X8P plan-10 C06 0.020 +X8P plan-10 N08 0.020 +X8P plan-10 O05 0.020 +X8P plan-10 O07 0.020 +X8P plan-11 C06 0.020 +X8P plan-11 C09 0.020 +X8P plan-11 H59 0.020 +X8P plan-11 N08 0.020 +X8P plan-12 C20 0.020 +X8P plan-12 C23 0.020 +X8P plan-12 H60 0.020 +X8P plan-12 N22 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -1007,14 +1001,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X8P acedrg 290 "dictionary generator" -X8P acedrg_database 12 "data source" -X8P rdkit 2019.09.1 "Chemoinformatics tool" -X8P servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X8P servalcat 0.4.62 'optimization tool' +X8P acedrg 311 'dictionary generator' +X8P 'acedrg_database' 12 'data source' +X8P rdkit 2019.09.1 'Chemoinformatics tool' +X8P servalcat 0.4.93 'optimization tool' +X8P metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/X8S.cif b/x/X8S.cif index d217fabdbc..5661fe41ad 100644 --- a/x/X8S.cif +++ b/x/X8S.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level X8S X8S . NON-POLYMER 116 62 . data_comp_X8S - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,123 +20,123 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -X8S RU01 RU01 RU RU 0.00 -25.865 -14.151 -12.757 -X8S C10 C10 C CH1 0 -19.293 -19.833 -8.016 -X8S C11 C11 C CH2 0 -20.148 -20.092 -6.755 -X8S C12 C12 C CR6 0 -21.652 -19.836 -6.859 -X8S C13 C13 C CR16 0 -22.206 -18.621 -6.461 -X8S C14 C14 C CR16 0 -23.570 -18.395 -6.553 -X8S C15 C15 C CR16 0 -24.405 -19.380 -7.024 -X8S C16 C16 C CR16 0 -23.883 -20.591 -7.409 -X8S C17 C17 C CR16 0 -22.519 -20.824 -7.320 -X8S C18 C18 C C 0 -19.332 -21.684 -9.717 -X8S C19 C19 C CT 0 -19.951 -22.206 -12.092 -X8S C20 C20 C CH3 0 -19.166 -23.481 -12.391 -X8S C21 C21 C CH3 0 -21.376 -22.283 -12.626 -X8S C22 C22 C CH3 0 -19.224 -20.959 -12.598 -X8S C23 C23 C CR16 0 -24.089 -16.670 -12.755 -X8S C24 C24 C CR16 0 -29.549 -16.232 -11.214 -X8S C25 C25 C CR16 0 -28.495 -15.989 -10.362 -X8S C26 C26 C CR16 0 -29.515 -15.740 -12.499 -X8S C27 C27 C CR6 0 -28.404 -14.993 -12.907 -X8S C01 C01 C CR16 0 -25.974 -17.205 -13.930 -X8S C02 C02 C CR16 0 -25.466 -18.436 -14.251 -X8S C03 C03 C CR16 0 -24.209 -18.772 -13.800 -X8S C04 C04 C CR6 0 -23.482 -17.885 -13.034 -X8S C05 C05 C CH2 0 -22.095 -18.238 -12.535 -X8S C06 C06 C C 0 -20.624 -16.407 -11.675 -X8S C07 C07 C CH2 0 -20.065 -15.727 -10.440 -X8S C08 C08 C CH2 0 -18.643 -16.152 -10.080 -X8S C09 C09 C CH2 0 -19.140 -18.341 -8.321 -X8S C28 C28 C CR6 0 -27.418 -15.218 -10.816 -X8S C29 C29 C CR6 0 -28.241 -14.403 -14.274 -X8S C30 C30 C CR6 0 -26.207 -14.915 -9.986 -X8S C31 C31 C CR16 0 -23.917 -14.385 -8.570 -X8S C32 C32 C CR16 0 -26.216 -14.976 -8.589 -X8S C33 C33 C CR16 0 -23.960 -14.361 -9.941 -X8S C34 C34 C CR16 0 -25.060 -14.709 -7.888 -X8S C35 C35 C CR16 0 -27.799 -13.267 -16.728 -X8S C36 C36 C CR16 0 -29.290 -14.294 -15.193 -X8S C37 C37 C CR16 0 -29.054 -13.726 -16.427 -X8S C38 C38 C CR16 0 -26.813 -13.388 -15.780 -X8S C39 C39 C CR16 0 -25.802 -10.742 -9.919 -X8S C40 C40 C CR6 0 -24.963 -11.835 -11.886 -X8S C41 C41 C CR6 0 -27.251 -11.460 -11.667 -X8S C42 C42 C CR16 0 -27.071 -10.859 -10.428 -X8S C43 C43 C CR16 0 -24.739 -11.220 -10.651 -X8S C44 C44 C CR6 0 -23.831 -12.358 -12.733 -X8S C45 C45 C CH3 0 -28.624 -11.589 -12.258 -X8S C46 C46 C CR16 0 -21.820 -13.307 -14.338 -X8S C47 C47 C CR16 0 -22.529 -11.876 -12.586 -X8S C48 C48 C CR6 0 -23.128 -13.749 -14.465 -X8S C49 C49 C CR16 0 -21.521 -12.362 -13.388 -X8S C50 C50 C CH3 0 -23.473 -14.772 -15.510 -X8S N01 N01 N NRD6 0 -25.310 -16.304 -13.194 -X8S N02 N02 N NH1 0 -21.544 -17.364 -11.495 -X8S N03 N03 N NH1 0 -19.843 -20.549 -9.171 -X8S N04 N04 N NRD6 0 -27.389 -14.741 -12.067 -X8S N05 N05 N NRD6 0 -25.076 -14.577 -10.666 -X8S N06 N06 N NRD6 0 -26.997 -13.946 -14.572 -X8S N07 N07 N NRD6 0 -26.219 -11.968 -12.371 -X8S N08 N08 N NRD6 0 -24.117 -13.304 -13.660 -X8S O01 O01 O O 0 -20.213 -16.070 -12.797 -X8S O02 O02 O O 0 -18.274 -22.202 -9.405 -X8S O03 O03 O O 0 -20.196 -22.181 -10.626 -X8S S01 S01 S S2 0 -18.377 -17.940 -9.917 -X8S H1 H1 H H 0 -18.396 -20.185 -7.835 -X8S H2 H2 H H 0 -19.791 -19.548 -6.016 -X8S H3 H3 H H 0 -20.017 -21.028 -6.485 -X8S H4 H4 H H 0 -21.640 -17.937 -6.141 -X8S H5 H5 H H 0 -23.927 -17.563 -6.287 -X8S H6 H6 H H 0 -25.334 -19.226 -7.082 -X8S H7 H7 H H 0 -24.454 -21.269 -7.733 -X8S H8 H8 H H 0 -22.169 -21.657 -7.592 -X8S H9 H9 H H 0 -18.285 -23.428 -11.981 -X8S H10 H10 H H 0 -19.068 -23.594 -13.353 -X8S H11 H11 H H 0 -19.638 -24.250 -12.024 -X8S H12 H12 H H 0 -21.827 -23.058 -12.246 -X8S H13 H13 H H 0 -21.364 -22.361 -13.597 -X8S H14 H14 H H 0 -21.865 -21.482 -12.373 -X8S H15 H15 H H 0 -19.688 -20.162 -12.290 -X8S H16 H16 H H 0 -19.202 -20.960 -13.572 -X8S H17 H17 H H 0 -18.310 -20.945 -12.261 -X8S H18 H18 H H 0 -23.601 -16.044 -12.256 -X8S H19 H19 H H 0 -30.290 -16.740 -10.920 -X8S H20 H20 H H 0 -28.514 -16.324 -9.482 -X8S H21 H21 H H 0 -30.231 -15.905 -13.087 -X8S H22 H22 H H 0 -26.833 -16.980 -14.241 -X8S H23 H23 H H 0 -25.967 -19.041 -14.773 -X8S H24 H24 H H 0 -23.843 -19.616 -14.012 -X8S H25 H25 H H 0 -21.483 -18.245 -13.301 -X8S H26 H26 H H 0 -22.121 -19.150 -12.178 -X8S H27 H27 H H 0 -20.653 -15.899 -9.674 -X8S H28 H28 H H 0 -20.080 -14.756 -10.578 -X8S H29 H29 H H 0 -18.397 -15.724 -9.229 -X8S H30 H30 H H 0 -18.032 -15.810 -10.769 -X8S H31 H31 H H 0 -20.021 -17.913 -8.301 -X8S H32 H32 H H 0 -18.596 -17.927 -7.618 -X8S H33 H33 H H 0 -23.116 -14.196 -8.109 -X8S H34 H34 H H 0 -27.004 -15.199 -8.124 -X8S H35 H35 H H 0 -23.176 -14.120 -10.409 -X8S H36 H36 H H 0 -25.058 -14.745 -6.945 -X8S H37 H37 H H 0 -27.617 -12.874 -17.565 -X8S H38 H38 H H 0 -30.150 -14.611 -14.981 -X8S H39 H39 H H 0 -29.752 -13.653 -17.056 -X8S H40 H40 H H 0 -25.951 -13.073 -15.991 -X8S H41 H41 H H 0 -25.658 -10.335 -9.077 -X8S H42 H42 H H 0 -27.805 -10.537 -9.954 -X8S H43 H43 H H 0 -23.869 -11.154 -10.299 -X8S H44 H44 H H 0 -29.075 -12.353 -11.869 -X8S H45 H45 H H 0 -28.557 -11.708 -13.218 -X8S H46 H46 H H 0 -29.137 -10.787 -12.075 -X8S H47 H47 H H 0 -21.155 -13.646 -14.895 -X8S H48 H48 H H 0 -22.327 -11.229 -11.934 -X8S H49 H49 H H 0 -20.636 -12.045 -13.288 -X8S H50 H50 H H 0 -24.391 -15.055 -15.404 -X8S H51 H51 H H 0 -22.890 -15.541 -15.417 -X8S H52 H52 H H 0 -23.357 -14.387 -16.391 -X8S H53 H53 H H 0 -21.849 -17.532 -10.679 -X8S H54 H54 H H 0 -20.572 -20.232 -9.510 +X8S RU01 RU01 RU RU 0.00 -25.997 -13.985 -12.861 +X8S C10 C10 C CH1 0 -18.810 -20.053 -7.794 +X8S C11 C11 C CH2 0 -19.700 -20.371 -6.571 +X8S C12 C12 C CR6 0 -21.094 -19.743 -6.509 +X8S C13 C13 C CR16 0 -21.373 -18.710 -5.618 +X8S C14 C14 C CR16 0 -22.634 -18.139 -5.560 +X8S C15 C15 C CR16 0 -23.638 -18.596 -6.380 +X8S C16 C16 C CR16 0 -23.388 -19.619 -7.262 +X8S C17 C17 C CR16 0 -22.129 -20.195 -7.324 +X8S C18 C18 C C 0 -19.053 -21.977 -9.382 +X8S C19 C19 C CT 0 -20.326 -21.700 -11.647 +X8S C20 C20 C CH3 0 -20.331 -22.859 -12.639 +X8S C21 C21 C CH3 0 -21.760 -21.375 -11.227 +X8S C22 C22 C CH3 0 -19.594 -20.501 -12.243 +X8S C23 C23 C CR16 0 -24.318 -16.527 -13.174 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C01 N01 C23 117.122 1.50 -X8S C05 N02 C06 122.965 2.13 -X8S C05 N02 H53 118.591 3.00 -X8S C06 N02 H53 118.443 2.87 -X8S C18 N03 C10 122.729 2.04 -X8S C18 N03 H54 119.411 3.00 -X8S C10 N03 H54 117.860 3.00 -X8S C27 N04 C28 117.768 1.50 -X8S C33 N05 C30 117.421 1.50 -X8S C38 N06 C29 117.421 1.50 -X8S C40 N07 C41 118.351 1.50 -X8S C48 N08 C44 118.351 1.50 -X8S C19 O03 C18 120.869 1.50 -X8S C08 S01 C09 102.047 3.00 -X8S N01 RU01 N04 90.003 2.689 -X8S N01 RU01 N06 90.003 2.689 -X8S N01 RU01 N07 180.0 3.121 -X8S N01 RU01 N05 90.003 2.689 -X8S N01 RU01 N08 90.003 2.689 -X8S N04 RU01 N06 90.003 2.689 -X8S N04 RU01 N07 90.003 2.689 -X8S N04 RU01 N05 90.003 2.689 -X8S N04 RU01 N08 180.0 3.121 -X8S N06 RU01 N07 90.003 2.689 -X8S N06 RU01 N05 180.0 3.121 -X8S N06 RU01 N08 90.003 2.689 -X8S N07 RU01 N05 90.003 2.689 -X8S N07 RU01 N08 90.003 2.689 -X8S N05 RU01 N08 90.003 2.689 +X8S RU01 N06 C38 121.2895 5.0 +X8S RU01 N06 C29 121.2895 5.0 +X8S RU01 N08 C48 120.8245 5.0 +X8S RU01 N08 C44 120.8245 5.0 +X8S RU01 N01 C01 121.4390 5.0 +X8S RU01 N01 C23 121.4390 5.0 +X8S RU01 N04 C27 121.1160 5.0 +X8S RU01 N04 C28 121.1160 5.0 +X8S RU01 N07 C40 120.8245 5.0 +X8S RU01 N07 C41 120.8245 5.0 +X8S RU01 N05 C33 121.2895 5.0 +X8S RU01 N05 C30 121.2895 5.0 +X8S N03 C10 C09 109.297 2.33 +X8S N03 C10 C11 110.374 1.50 +X8S N03 C10 H1 108.053 1.50 +X8S C09 C10 C11 110.213 1.75 +X8S C09 C10 H1 107.978 1.53 +X8S C11 C10 H1 107.871 1.50 +X8S C10 C11 C12 113.831 2.16 +X8S C10 C11 H2 109.066 1.50 +X8S C10 C11 H3 109.066 1.50 +X8S C12 C11 H2 108.859 1.50 +X8S C12 C11 H3 108.859 1.50 +X8S H2 C11 H3 107.843 2.16 +X8S C17 C12 C11 120.965 1.50 +X8S C17 C12 C13 118.071 1.50 +X8S C11 C12 C13 120.965 1.50 +X8S C12 C13 C14 120.673 1.50 +X8S C12 C13 H4 119.564 1.50 +X8S C14 C13 H4 119.763 1.50 +X8S C15 C14 C13 120.297 1.50 +X8S C15 C14 H5 119.907 1.50 +X8S C13 C14 H5 119.796 1.50 +X8S C16 C15 C14 119.995 1.50 +X8S C16 C15 H6 120.000 1.50 +X8S C14 C15 H6 120.000 1.50 +X8S C17 C16 C15 120.297 1.50 +X8S C17 C16 H7 119.796 1.50 +X8S C15 C16 H7 119.907 1.50 +X8S C16 C17 C12 120.673 1.50 +X8S C16 C17 H8 119.763 1.50 +X8S C12 C17 H8 119.564 1.50 +X8S O03 C18 N03 109.945 1.50 +X8S O03 C18 O02 125.546 1.50 +X8S N03 C18 O02 124.509 1.50 +X8S C20 C19 C22 111.556 1.74 +X8S C20 C19 C21 111.556 1.74 +X8S C20 C19 O03 107.310 3.00 +X8S C22 C19 C21 111.556 1.74 +X8S C22 C19 O03 107.310 3.00 +X8S C21 C19 O03 107.310 3.00 +X8S C19 C20 H9 109.498 1.50 +X8S C19 C20 H10 109.498 1.50 +X8S C19 C20 H11 109.498 1.50 +X8S H9 C20 H10 109.423 1.92 +X8S H9 C20 H11 109.423 1.92 +X8S H10 C20 H11 109.423 1.92 +X8S C19 C21 H12 109.498 1.50 +X8S C19 C21 H13 109.498 1.50 +X8S C19 C21 H14 109.498 1.50 +X8S H12 C21 H13 109.423 1.92 +X8S H12 C21 H14 109.423 1.92 +X8S H13 C21 H14 109.423 1.92 +X8S C19 C22 H15 109.498 1.50 +X8S C19 C22 H16 109.498 1.50 +X8S C19 C22 H17 109.498 1.50 +X8S H15 C22 H16 109.423 1.92 +X8S H15 C22 H17 109.423 1.92 +X8S H16 C22 H17 109.423 1.92 +X8S N01 C23 C04 124.237 1.64 +X8S N01 C23 H18 117.877 1.50 +X8S C04 C23 H18 117.886 1.50 +X8S C26 C24 C25 119.500 1.50 +X8S C26 C24 H19 120.250 1.50 +X8S C25 C24 H19 120.250 1.50 +X8S C24 C25 C28 118.988 1.50 +X8S C24 C25 H20 120.609 1.50 +X8S C28 C25 H20 120.403 1.50 +X8S C27 C26 C24 118.988 1.50 +X8S C27 C26 H21 120.403 1.50 +X8S C24 C26 H21 120.609 1.50 +X8S C29 C27 C26 121.351 1.50 +X8S C29 C27 N04 116.279 1.50 +X8S C26 C27 N04 122.378 1.50 +X8S C02 C01 N01 123.023 2.84 +X8S C02 C01 H22 118.702 1.50 +X8S N01 C01 H22 118.275 1.50 +X8S C01 C02 C03 118.610 1.50 +X8S C01 C02 H23 120.683 1.50 +X8S C03 C02 H23 120.714 1.50 +X8S C02 C03 C04 119.889 3.00 +X8S C02 C03 H24 120.166 1.50 +X8S C04 C03 H24 119.945 1.50 +X8S C03 C04 C23 117.112 1.50 +X8S C03 C04 C05 122.108 1.50 +X8S C23 C04 C05 120.780 1.50 +X8S C04 C05 N02 113.441 1.50 +X8S C04 C05 H25 108.985 1.50 +X8S C04 C05 H26 108.985 1.50 +X8S N02 C05 H25 108.941 1.50 +X8S N02 C05 H26 108.941 1.50 +X8S H25 C05 H26 107.905 1.50 +X8S O01 C06 N02 122.644 1.50 +X8S O01 C06 C07 121.099 1.50 +X8S N02 C06 C07 116.257 2.17 +X8S C06 C07 C08 112.601 2.12 +X8S C06 C07 H27 109.085 1.50 +X8S C06 C07 H28 109.085 1.50 +X8S C08 C07 H27 109.166 1.50 +X8S C08 C07 H28 109.166 1.50 +X8S H27 C07 H28 106.957 3.00 +X8S C07 C08 S01 113.373 3.00 +X8S C07 C08 H29 108.964 1.50 +X8S C07 C08 H30 108.964 1.50 +X8S S01 C08 H29 108.845 1.50 +X8S S01 C08 H30 108.845 1.50 +X8S H29 C08 H30 107.881 1.50 +X8S S01 C09 C10 114.696 3.00 +X8S S01 C09 H31 108.158 1.50 +X8S S01 C09 H32 108.158 1.50 +X8S C10 C09 H31 109.317 1.50 +X8S C10 C09 H32 109.317 1.50 +X8S H31 C09 H32 107.737 1.50 +X8S N04 C28 C30 116.271 1.50 +X8S N04 C28 C25 122.378 1.50 +X8S C30 C28 C25 121.360 1.50 +X8S C36 C29 N06 122.085 1.50 +X8S C36 C29 C27 121.334 1.50 +X8S N06 C29 C27 116.581 1.50 +X8S N05 C30 C28 116.581 1.50 +X8S N05 C30 C32 122.085 1.50 +X8S C28 C30 C32 121.334 1.50 +X8S C33 C31 C34 118.494 1.50 +X8S C33 C31 H33 120.683 1.50 +X8S C34 C31 H33 120.818 1.50 +X8S C30 C32 C34 119.060 1.50 +X8S C30 C32 H34 120.367 1.50 +X8S C34 C32 H34 120.573 1.50 +X8S N05 C33 C31 123.665 1.50 +X8S N05 C33 H35 117.868 1.86 +X8S C31 C33 H35 118.470 1.50 +X8S C31 C34 C32 119.277 1.50 +X8S C31 C34 H36 120.455 1.50 +X8S C32 C34 H36 120.268 1.50 +X8S C37 C35 C38 118.494 1.50 +X8S C37 C35 H37 120.818 1.50 +X8S C38 C35 H37 120.683 1.50 +X8S C37 C36 C29 119.060 1.50 +X8S C37 C36 H38 120.573 1.50 +X8S C29 C36 H38 120.367 1.50 +X8S C35 C37 C36 119.277 1.50 +X8S C35 C37 H39 120.455 1.50 +X8S C36 C37 H39 120.268 1.50 +X8S C35 C38 N06 123.665 1.50 +X8S C35 C38 H40 118.470 1.50 +X8S N06 C38 H40 117.868 1.86 +X8S C43 C39 C42 119.398 1.50 +X8S C43 C39 H41 120.223 1.50 +X8S C42 C39 H41 120.379 1.50 +X8S C44 C40 N07 116.187 1.50 +X8S C44 C40 C43 121.627 1.50 +X8S N07 C40 C43 122.186 1.50 +X8S N07 C41 C45 116.441 1.50 +X8S N07 C41 C42 121.666 1.50 +X8S C45 C41 C42 121.897 1.50 +X8S C41 C42 C39 119.370 1.50 +X8S C41 C42 H42 120.053 1.50 +X8S C39 C42 H42 120.577 1.50 +X8S C40 C43 C39 119.030 1.50 +X8S C40 C43 H43 120.382 1.50 +X8S C39 C43 H43 120.588 1.50 +X8S N08 C44 C47 122.186 1.50 +X8S N08 C44 C40 116.187 1.50 +X8S C47 C44 C40 121.627 1.50 +X8S C41 C45 H44 109.559 1.50 +X8S C41 C45 H45 109.559 1.50 +X8S C41 C45 H46 109.559 1.50 +X8S H44 C45 H45 109.327 3.00 +X8S H44 C45 H46 109.327 3.00 +X8S H45 C45 H46 109.327 3.00 +X8S C48 C46 C49 119.370 1.50 +X8S C48 C46 H47 120.053 1.50 +X8S C49 C46 H47 120.577 1.50 +X8S C49 C47 C44 119.030 1.50 +X8S C49 C47 H48 120.588 1.50 +X8S C44 C47 H48 120.382 1.50 +X8S C50 C48 C46 121.893 1.50 +X8S C50 C48 N08 116.445 1.50 +X8S C46 C48 N08 121.666 1.50 +X8S C46 C49 C47 119.398 1.50 +X8S C46 C49 H49 120.379 1.50 +X8S C47 C49 H49 120.223 1.50 +X8S C48 C50 H50 109.559 1.50 +X8S C48 C50 H51 109.559 1.50 +X8S C48 C50 H52 109.559 1.50 +X8S H50 C50 H51 109.327 3.00 +X8S H50 C50 H52 109.327 3.00 +X8S H51 C50 H52 109.327 3.00 +X8S C01 N01 C23 117.122 1.50 +X8S C05 N02 C06 122.965 2.13 +X8S C05 N02 H53 118.591 3.00 +X8S C06 N02 H53 118.443 2.87 +X8S C18 N03 C10 122.729 2.04 +X8S C18 N03 H54 119.411 3.00 +X8S C10 N03 H54 117.860 3.00 +X8S C27 N04 C28 117.768 1.50 +X8S C33 N05 C30 117.421 1.50 +X8S C38 N06 C29 117.421 1.50 +X8S C40 N07 C41 118.351 1.50 +X8S C48 N08 C44 118.351 1.50 +X8S C19 O03 C18 120.869 1.50 +X8S C08 S01 C09 102.047 3.00 +X8S N06 RU01 N08 90.0 2.69 +X8S N06 RU01 N01 90.0 2.69 +X8S N06 RU01 N04 90.0 2.69 +X8S N06 RU01 N07 90.0 2.69 +X8S N06 RU01 N05 180.0 3.12 +X8S N08 RU01 N01 90.0 2.69 +X8S N08 RU01 N04 180.0 3.12 +X8S N08 RU01 N07 90.0 2.69 +X8S N08 RU01 N05 90.0 2.69 +X8S N01 RU01 N04 90.0 2.69 +X8S N01 RU01 N07 180.0 3.12 +X8S N01 RU01 N05 90.0 2.69 +X8S N04 RU01 N07 90.0 2.69 +X8S N04 RU01 N05 90.0 2.69 +X8S N07 RU01 N05 90.0 2.69 loop_ _chem_comp_tor.comp_id @@ -630,105 +641,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -X8S sp3_sp3_55 N03 C10 C11 C12 180.000 10.0 3 -X8S sp3_sp3_46 S01 C09 C10 N03 180.000 10.0 3 -X8S sp2_sp3_31 C18 N03 C10 C09 0.000 20.0 6 -X8S const_125 C03 C04 C23 N01 0.000 0.0 1 -X8S const_128 C05 C04 C23 H18 0.000 0.0 1 -X8S const_sp2_sp2_1 C04 C23 N01 C01 0.000 0.0 1 -X8S const_141 C26 C24 C25 C28 0.000 0.0 1 -X8S const_144 H19 C24 C25 H20 0.000 0.0 1 -X8S const_37 C25 C24 C26 C27 0.000 0.0 1 -X8S const_40 H19 C24 C26 H21 0.000 0.0 1 -X8S const_49 C24 C25 C28 N04 0.000 0.0 1 -X8S const_52 H20 C25 C28 C30 0.000 0.0 1 -X8S const_41 C24 C26 C27 N04 0.000 0.0 1 -X8S const_44 H21 C26 C27 C29 0.000 0.0 1 -X8S sp2_sp2_121 C26 C27 C29 C36 180.000 5.0 2 -X8S sp2_sp2_124 N04 C27 C29 N06 180.000 5.0 2 -X8S const_45 C26 C27 N04 C28 0.000 0.0 1 -X8S const_sp2_sp2_5 N01 C01 C02 C03 0.000 0.0 1 -X8S const_sp2_sp2_8 H22 C01 C02 H23 0.000 0.0 1 -X8S const_sp2_sp2_3 C02 C01 N01 C23 0.000 0.0 1 -X8S const_sp2_sp2_9 C01 C02 C03 C04 0.000 0.0 1 -X8S const_12 H23 C02 C03 H24 0.000 0.0 1 -X8S sp2_sp3_38 C17 C12 C11 C10 -90.000 20.0 6 -X8S const_13 C02 C03 C04 C23 0.000 0.0 1 -X8S const_16 H24 C03 C04 C05 0.000 0.0 1 -X8S sp2_sp3_8 C03 C04 C05 N02 -90.000 20.0 6 -X8S sp2_sp3_14 C06 N02 C05 C04 120.000 20.0 6 -X8S sp2_sp3_20 O01 C06 C07 C08 120.000 20.0 6 -X8S sp2_sp2_137 C07 C06 N02 C05 180.000 5.0 2 -X8S sp2_sp2_140 O01 C06 N02 H53 180.000 5.0 2 -X8S sp3_sp3_31 C06 C07 C08 S01 180.000 10.0 3 -X8S sp3_sp3_40 C07 C08 S01 C09 180.000 10.0 3 -X8S sp3_sp3_43 C10 C09 S01 C08 180.000 10.0 3 -X8S sp2_sp2_145 C25 C28 C30 C32 180.000 5.0 2 -X8S sp2_sp2_148 N04 C28 C30 N05 180.000 5.0 2 -X8S const_47 C25 C28 N04 C27 0.000 0.0 1 -X8S const_53 N06 C29 C36 C37 0.000 0.0 1 -X8S const_56 C27 C29 C36 H38 0.000 0.0 1 -X8S const_119 C36 C29 N06 C38 0.000 0.0 1 -X8S const_151 N05 C30 C32 C34 0.000 0.0 1 -X8S const_154 C28 C30 C32 H34 0.000 0.0 1 -X8S const_71 C32 C30 N05 C33 0.000 0.0 1 -X8S const_163 C17 C12 C13 C14 0.000 0.0 1 -X8S const_166 C11 C12 C13 H4 0.000 0.0 1 -X8S const_17 C13 C12 C17 C16 0.000 0.0 1 -X8S const_20 C11 C12 C17 H8 0.000 0.0 1 -X8S const_75 C34 C31 C33 N05 0.000 0.0 1 -X8S const_78 H33 C31 C33 H35 0.000 0.0 1 -X8S const_79 C33 C31 C34 C32 0.000 0.0 1 -X8S const_82 H33 C31 C34 H36 0.000 0.0 1 -X8S const_83 C30 C32 C34 C31 0.000 0.0 1 -X8S const_86 H34 C32 C34 H36 0.000 0.0 1 -X8S const_73 C31 C33 N05 C30 0.000 0.0 1 -X8S const_61 C38 C35 C37 C36 0.000 0.0 1 -X8S const_64 H37 C35 C37 H39 0.000 0.0 1 -X8S const_65 C37 C35 C38 N06 0.000 0.0 1 -X8S const_68 H37 C35 C38 H40 0.000 0.0 1 -X8S const_57 C29 C36 C37 C35 0.000 0.0 1 -X8S const_60 H38 C36 C37 H39 0.000 0.0 1 -X8S const_69 C35 C38 N06 C29 0.000 0.0 1 -X8S const_155 C43 C39 C42 C41 0.000 0.0 1 -X8S const_158 H41 C39 C42 H42 0.000 0.0 1 -X8S const_87 C42 C39 C43 C40 0.000 0.0 1 -X8S const_90 H41 C39 C43 H43 0.000 0.0 1 -X8S const_91 N07 C40 C43 C39 0.000 0.0 1 -X8S const_94 C44 C40 C43 H43 0.000 0.0 1 -X8S sp2_sp2_133 C43 C40 C44 C47 180.000 5.0 2 -X8S sp2_sp2_136 N07 C40 C44 N08 180.000 5.0 2 -X8S const_95 C43 C40 N07 C41 0.000 0.0 1 -X8S const_33 C12 C13 C14 C15 0.000 0.0 1 -X8S const_36 H4 C13 C14 H5 0.000 0.0 1 -X8S const_99 N07 C41 C42 C39 0.000 0.0 1 -X8S const_102 C45 C41 C42 H42 0.000 0.0 1 -X8S sp2_sp3_25 N07 C41 C45 H44 150.000 20.0 6 -X8S const_97 C42 C41 N07 C40 0.000 0.0 1 -X8S const_129 N08 C44 C47 C49 0.000 0.0 1 -X8S const_132 C40 C44 C47 H48 0.000 0.0 1 -X8S const_103 C47 C44 N08 C48 0.000 0.0 1 -X8S const_107 C49 C46 C48 N08 0.000 0.0 1 -X8S const_110 H47 C46 C48 C50 0.000 0.0 1 -X8S const_111 C48 C46 C49 C47 0.000 0.0 1 -X8S const_114 H47 C46 C49 H49 0.000 0.0 1 -X8S const_115 C44 C47 C49 C46 0.000 0.0 1 -X8S const_118 H48 C47 C49 H49 0.000 0.0 1 -X8S sp2_sp3_1 C46 C48 C50 H50 150.000 20.0 6 -X8S const_105 C46 C48 N08 C44 0.000 0.0 1 -X8S const_29 C13 C14 C15 C16 0.000 0.0 1 -X8S const_32 H5 C14 C15 H6 0.000 0.0 1 -X8S const_25 C14 C15 C16 C17 0.000 0.0 1 -X8S const_28 H6 C15 C16 H7 0.000 0.0 1 -X8S const_21 C15 C16 C17 C12 0.000 0.0 1 -X8S const_24 H7 C16 C17 H8 0.000 0.0 1 -X8S sp2_sp2_159 O03 C18 N03 C10 180.000 5.0 2 -X8S sp2_sp2_162 O02 C18 N03 H54 180.000 5.0 2 -X8S sp2_sp2_149 N03 C18 O03 C19 180.000 5.0 2 -X8S sp3_sp3_4 C22 C19 C20 H9 60.000 10.0 3 -X8S sp3_sp3_22 C20 C19 C21 H12 60.000 10.0 3 -X8S sp3_sp3_10 C20 C19 C22 H15 180.000 10.0 3 -X8S sp3_sp3_28 C20 C19 O03 C18 180.000 20.0 3 +X8S sp3_sp3_1 N03 C10 C11 C12 180.000 10.0 3 +X8S sp3_sp3_2 S01 C09 C10 N03 180.000 10.0 3 +X8S sp2_sp3_1 C18 N03 C10 C09 0.000 20.0 6 +X8S const_0 C05 C04 C23 N01 180.000 0.0 1 +X8S const_1 C04 C23 N01 C01 0.000 0.0 1 +X8S const_2 C26 C24 C25 C28 0.000 0.0 1 +X8S const_3 C25 C24 C26 C27 0.000 0.0 1 +X8S const_4 C24 C25 C28 N04 0.000 0.0 1 +X8S const_5 C24 C26 C27 C29 180.000 0.0 1 +X8S sp2_sp2_1 C26 C27 C29 C36 180.000 5.0 2 +X8S const_6 C29 C27 N04 C28 180.000 0.0 1 +X8S const_7 N01 C01 C02 C03 0.000 0.0 1 +X8S const_8 C02 C01 N01 C23 0.000 0.0 1 +X8S const_9 C01 C02 C03 C04 0.000 0.0 1 +X8S sp2_sp3_2 C17 C12 C11 C10 -90.000 20.0 6 +X8S const_10 C02 C03 C04 C05 180.000 0.0 1 +X8S sp2_sp3_3 C03 C04 C05 N02 -90.000 20.0 6 +X8S sp2_sp3_4 C06 N02 C05 C04 120.000 20.0 6 +X8S sp2_sp3_5 O01 C06 C07 C08 120.000 20.0 6 +X8S sp2_sp2_2 O01 C06 N02 C05 0.000 5.0 2 +X8S sp3_sp3_3 C06 C07 C08 S01 180.000 10.0 3 +X8S sp3_sp3_4 C07 C08 S01 C09 180.000 10.0 3 +X8S sp3_sp3_5 C10 C09 S01 C08 180.000 10.0 3 +X8S sp2_sp2_3 N04 C28 C30 N05 180.000 5.0 2 +X8S const_11 C30 C28 N04 C27 180.000 0.0 1 +X8S const_12 N06 C29 C36 C37 0.000 0.0 1 +X8S const_13 C36 C29 N06 C38 0.000 0.0 1 +X8S const_14 N05 C30 C32 C34 0.000 0.0 1 +X8S const_15 C28 C30 N05 C33 180.000 0.0 1 +X8S const_16 C11 C12 C13 C14 180.000 0.0 1 +X8S const_17 C11 C12 C17 C16 180.000 0.0 1 +X8S const_18 C34 C31 C33 N05 0.000 0.0 1 +X8S const_19 C33 C31 C34 C32 0.000 0.0 1 +X8S const_20 C30 C32 C34 C31 0.000 0.0 1 +X8S const_21 C31 C33 N05 C30 0.000 0.0 1 +X8S const_22 C38 C35 C37 C36 0.000 0.0 1 +X8S const_23 C37 C35 C38 N06 0.000 0.0 1 +X8S const_24 C29 C36 C37 C35 0.000 0.0 1 +X8S const_25 C35 C38 N06 C29 0.000 0.0 1 +X8S const_26 C43 C39 C42 C41 0.000 0.0 1 +X8S const_27 C42 C39 C43 C40 0.000 0.0 1 +X8S const_28 C44 C40 C43 C39 180.000 0.0 1 +X8S sp2_sp2_4 N07 C40 C44 N08 180.000 5.0 2 +X8S const_29 C44 C40 N07 C41 180.000 0.0 1 +X8S const_30 C12 C13 C14 C15 0.000 0.0 1 +X8S const_31 C45 C41 C42 C39 180.000 0.0 1 +X8S sp2_sp3_6 N07 C41 C45 H44 150.000 20.0 6 +X8S const_32 C45 C41 N07 C40 180.000 0.0 1 +X8S const_33 N08 C44 C47 C49 0.000 0.0 1 +X8S const_34 C47 C44 N08 C48 0.000 0.0 1 +X8S const_35 C49 C46 C48 C50 180.000 0.0 1 +X8S const_36 C48 C46 C49 C47 0.000 0.0 1 +X8S const_37 C44 C47 C49 C46 0.000 0.0 1 +X8S sp2_sp3_7 C46 C48 C50 H50 150.000 20.0 6 +X8S const_38 C50 C48 N08 C44 180.000 0.0 1 +X8S const_39 C13 C14 C15 C16 0.000 0.0 1 +X8S const_40 C14 C15 C16 C17 0.000 0.0 1 +X8S const_41 C15 C16 C17 C12 0.000 0.0 1 +X8S sp2_sp2_5 O03 C18 N03 C10 180.000 5.0 2 +X8S sp2_sp2_6 N03 C18 O03 C19 180.000 5.0 2 +X8S sp3_sp3_6 C22 C19 C20 H9 60.000 10.0 3 +X8S sp3_sp3_7 C20 C19 C21 H12 60.000 10.0 3 +X8S sp3_sp3_8 C20 C19 C22 H15 180.000 10.0 3 +X8S sp2_sp3_8 C20 C19 O03 C18 180.000 20.0 3 loop_ _chem_comp_chir.comp_id @@ -746,100 +722,124 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -X8S plan-1 C01 0.020 -X8S plan-1 C02 0.020 -X8S plan-1 C03 0.020 -X8S plan-1 C04 0.020 -X8S plan-1 C05 0.020 -X8S plan-1 C23 0.020 -X8S plan-1 H18 0.020 -X8S plan-1 H22 0.020 -X8S plan-1 H23 0.020 -X8S plan-1 H24 0.020 -X8S plan-1 N01 0.020 -X8S plan-2 C24 0.020 -X8S plan-2 C25 0.020 -X8S plan-2 C26 0.020 -X8S plan-2 C27 0.020 -X8S plan-2 C28 0.020 -X8S plan-2 C29 0.020 -X8S plan-2 C30 0.020 -X8S plan-2 H19 0.020 -X8S plan-2 H20 0.020 -X8S plan-2 H21 0.020 -X8S plan-2 N04 0.020 -X8S plan-3 C27 0.020 -X8S plan-3 C29 0.020 -X8S plan-3 C35 0.020 -X8S plan-3 C36 0.020 -X8S plan-3 C37 0.020 -X8S plan-3 C38 0.020 -X8S plan-3 H37 0.020 -X8S plan-3 H38 0.020 -X8S plan-3 H39 0.020 -X8S plan-3 H40 0.020 -X8S plan-3 N06 0.020 -X8S plan-4 C28 0.020 -X8S plan-4 C30 0.020 -X8S plan-4 C31 0.020 -X8S plan-4 C32 0.020 -X8S plan-4 C33 0.020 -X8S plan-4 C34 0.020 -X8S plan-4 H33 0.020 -X8S plan-4 H34 0.020 -X8S plan-4 H35 0.020 -X8S plan-4 H36 0.020 -X8S plan-4 N05 0.020 -X8S plan-5 C11 0.020 -X8S plan-5 C12 0.020 -X8S plan-5 C13 0.020 -X8S plan-5 C14 0.020 -X8S plan-5 C15 0.020 -X8S plan-5 C16 0.020 -X8S plan-5 C17 0.020 -X8S plan-5 H4 0.020 -X8S plan-5 H5 0.020 -X8S plan-5 H6 0.020 -X8S plan-5 H7 0.020 -X8S plan-5 H8 0.020 -X8S plan-6 C39 0.020 -X8S plan-6 C40 0.020 -X8S plan-6 C41 0.020 -X8S plan-6 C42 0.020 -X8S plan-6 C43 0.020 -X8S plan-6 C44 0.020 -X8S plan-6 C45 0.020 -X8S plan-6 H41 0.020 -X8S plan-6 H42 0.020 -X8S plan-6 H43 0.020 -X8S plan-6 N07 0.020 -X8S plan-7 C40 0.020 -X8S plan-7 C44 0.020 -X8S plan-7 C46 0.020 -X8S plan-7 C47 0.020 -X8S plan-7 C48 0.020 -X8S plan-7 C49 0.020 -X8S plan-7 C50 0.020 -X8S plan-7 H47 0.020 -X8S plan-7 H48 0.020 -X8S plan-7 H49 0.020 -X8S plan-7 N08 0.020 -X8S plan-8 C18 0.020 -X8S plan-8 N03 0.020 -X8S plan-8 O02 0.020 -X8S plan-8 O03 0.020 -X8S plan-9 C06 0.020 -X8S plan-9 C07 0.020 -X8S plan-9 N02 0.020 -X8S plan-9 O01 0.020 -X8S plan-10 C05 0.020 -X8S plan-10 C06 0.020 -X8S plan-10 H53 0.020 -X8S plan-10 N02 0.020 -X8S plan-11 C10 0.020 -X8S plan-11 C18 0.020 -X8S plan-11 H54 0.020 -X8S plan-11 N03 0.020 +X8S plan-12 RU01 0.060 +X8S plan-12 N06 0.060 +X8S plan-12 C38 0.060 +X8S plan-12 C29 0.060 +X8S plan-13 RU01 0.060 +X8S plan-13 N08 0.060 +X8S plan-13 C48 0.060 +X8S plan-13 C44 0.060 +X8S plan-14 RU01 0.060 +X8S plan-14 N01 0.060 +X8S plan-14 C01 0.060 +X8S plan-14 C23 0.060 +X8S plan-15 RU01 0.060 +X8S plan-15 N04 0.060 +X8S plan-15 C27 0.060 +X8S plan-15 C28 0.060 +X8S plan-16 RU01 0.060 +X8S plan-16 N07 0.060 +X8S plan-16 C40 0.060 +X8S plan-16 C41 0.060 +X8S plan-17 RU01 0.060 +X8S plan-17 N05 0.060 +X8S plan-17 C33 0.060 +X8S plan-17 C30 0.060 +X8S plan-1 C01 0.020 +X8S plan-1 C02 0.020 +X8S plan-1 C03 0.020 +X8S plan-1 C04 0.020 +X8S plan-1 C05 0.020 +X8S plan-1 C23 0.020 +X8S plan-1 H18 0.020 +X8S plan-1 H22 0.020 +X8S plan-1 H23 0.020 +X8S plan-1 H24 0.020 +X8S plan-1 N01 0.020 +X8S plan-2 C24 0.020 +X8S plan-2 C25 0.020 +X8S plan-2 C26 0.020 +X8S plan-2 C27 0.020 +X8S plan-2 C28 0.020 +X8S plan-2 C29 0.020 +X8S plan-2 C30 0.020 +X8S plan-2 H19 0.020 +X8S plan-2 H20 0.020 +X8S plan-2 H21 0.020 +X8S plan-2 N04 0.020 +X8S plan-3 C27 0.020 +X8S plan-3 C29 0.020 +X8S plan-3 C35 0.020 +X8S plan-3 C36 0.020 +X8S plan-3 C37 0.020 +X8S plan-3 C38 0.020 +X8S plan-3 H37 0.020 +X8S plan-3 H38 0.020 +X8S plan-3 H39 0.020 +X8S plan-3 H40 0.020 +X8S plan-3 N06 0.020 +X8S plan-4 C28 0.020 +X8S plan-4 C30 0.020 +X8S plan-4 C31 0.020 +X8S plan-4 C32 0.020 +X8S plan-4 C33 0.020 +X8S plan-4 C34 0.020 +X8S plan-4 H33 0.020 +X8S plan-4 H34 0.020 +X8S plan-4 H35 0.020 +X8S plan-4 H36 0.020 +X8S plan-4 N05 0.020 +X8S plan-5 C11 0.020 +X8S plan-5 C12 0.020 +X8S plan-5 C13 0.020 +X8S plan-5 C14 0.020 +X8S plan-5 C15 0.020 +X8S plan-5 C16 0.020 +X8S plan-5 C17 0.020 +X8S plan-5 H4 0.020 +X8S plan-5 H5 0.020 +X8S plan-5 H6 0.020 +X8S plan-5 H7 0.020 +X8S plan-5 H8 0.020 +X8S plan-6 C39 0.020 +X8S plan-6 C40 0.020 +X8S plan-6 C41 0.020 +X8S plan-6 C42 0.020 +X8S plan-6 C43 0.020 +X8S plan-6 C44 0.020 +X8S plan-6 C45 0.020 +X8S plan-6 H41 0.020 +X8S plan-6 H42 0.020 +X8S plan-6 H43 0.020 +X8S plan-6 N07 0.020 +X8S plan-7 C40 0.020 +X8S plan-7 C44 0.020 +X8S plan-7 C46 0.020 +X8S plan-7 C47 0.020 +X8S plan-7 C48 0.020 +X8S plan-7 C49 0.020 +X8S plan-7 C50 0.020 +X8S plan-7 H47 0.020 +X8S plan-7 H48 0.020 +X8S plan-7 H49 0.020 +X8S plan-7 N08 0.020 +X8S plan-8 C18 0.020 +X8S plan-8 N03 0.020 +X8S plan-8 O02 0.020 +X8S plan-8 O03 0.020 +X8S plan-9 C06 0.020 +X8S plan-9 C07 0.020 +X8S plan-9 N02 0.020 +X8S plan-9 O01 0.020 +X8S plan-10 C05 0.020 +X8S plan-10 C06 0.020 +X8S plan-10 H53 0.020 +X8S plan-10 N02 0.020 +X8S plan-11 C10 0.020 +X8S plan-11 C18 0.020 +X8S plan-11 H54 0.020 +X8S plan-11 N03 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -894,14 +894,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -X8S acedrg 290 "dictionary generator" -X8S acedrg_database 12 "data source" -X8S rdkit 2019.09.1 "Chemoinformatics tool" -X8S servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -X8S servalcat 0.4.62 'optimization tool' +X8S acedrg 311 'dictionary generator' +X8S 'acedrg_database' 12 'data source' +X8S rdkit 2019.09.1 'Chemoinformatics tool' +X8S servalcat 0.4.93 'optimization tool' +X8S metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/XAX.cif b/x/XAX.cif index ea0156326a..d354b84796 100644 --- a/x/XAX.cif +++ b/x/XAX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level XAX XAX . NON-POLYMER 38 27 . data_comp_XAX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XAX MO MO MO MO 7.00 10.469 -13.169 20.167 -XAX P P P P 0 5.386 -11.418 15.220 -XAX N1 N1 N NRD6 0 8.907 -4.866 17.773 -XAX O1 O1 O O -2 10.547 -14.803 19.878 -XAX C2 C2 C CR6 0 8.642 -4.026 18.778 -XAX N2 N2 N NH2 0 8.294 -2.773 18.501 -XAX O2 O2 O O -1 8.963 -13.312 20.856 -XAX N3 N3 N NR16 0 8.714 -4.393 20.093 -XAX S3 S3 S S -2 11.439 -13.483 22.307 -XAX C4 C4 C CR6 0 9.064 -5.680 20.490 -XAX O4 O4 O O 0 9.117 -5.953 21.685 -XAX N5 N5 N NR16 0 9.717 -7.909 19.657 -XAX C6 C6 C CH1 0 10.222 -8.804 18.615 -XAX C7 C7 C CH1 0 9.701 -8.408 17.194 -XAX N8 N8 N NR16 0 9.513 -6.971 17.035 -XAX C9 C9 C CR66 0 9.359 -6.592 19.411 -XAX "C1'" C1' C CR6 0 9.894 -10.266 18.941 -XAX "S1'" S1' S S1 -1 10.349 -10.883 20.432 -XAX C10 C10 C CR66 0 9.247 -6.142 18.081 -XAX O1P O1P O OP -1 4.534 -12.377 16.039 -XAX "C2'" C2' C CR6 0 9.266 -11.063 18.057 -XAX "S2'" S2' S S1 -1 9.562 -12.714 18.074 -XAX O2P O2P O O 0 6.560 -12.107 14.539 -XAX "C3'" C3' C CH1 0 8.318 -10.485 17.022 -XAX "O3'" O3' O O2 0 8.446 -9.052 16.902 -XAX O3P O3P O OP -1 4.557 -10.598 14.244 -XAX "C4'" C4' C CH2 0 6.858 -10.767 17.356 -XAX "O4'" O4' O O2 0 6.011 -10.339 16.260 -XAX HN2 HN2 H H 0 8.239 -2.505 17.666 -XAX HN2A HN2A H H 0 8.117 -2.205 19.147 -XAX HO2 HO2 H H 0 8.412 -13.740 20.342 -XAX HN3 HN3 H H 0 8.532 -3.798 20.714 -XAX HN5 HN5 H H 0 9.681 -8.189 20.480 -XAX H6 H6 H H 0 11.209 -8.715 18.589 -XAX H7 H7 H H 0 10.368 -8.697 16.522 -XAX HN8 HN8 H H 0 9.530 -6.626 16.222 -XAX "H3'" H3' H H 0 8.531 -10.908 16.147 -XAX "H4'" H4' H H 0 6.617 -10.285 18.177 -XAX "H4'A" H4'A H H 0 6.743 -11.728 17.523 +XAX MO MO MO MO 7.00 10.377 -13.059 20.450 +XAX P P P P 0 5.376 -11.203 15.131 +XAX N1 N1 N NRD6 0 8.847 -4.905 17.620 +XAX O1 O1 O O -1 10.016 -14.679 20.513 +XAX C2 C2 C CR6 0 8.529 -4.055 18.600 +XAX N2 N2 N NH2 0 8.164 -2.814 18.288 +XAX O2 O2 O O -1 9.105 -12.683 21.453 +XAX N3 N3 N NR16 0 8.568 -4.396 19.923 +XAX S3 S3 S S -2 11.747 -13.294 22.370 +XAX C4 C4 C CR6 0 8.930 -5.667 20.356 +XAX O4 O4 O O 0 8.954 -5.916 21.557 +XAX N5 N5 N NR16 0 9.662 -7.895 19.586 +XAX C6 C6 C CH1 0 10.222 -8.788 18.571 +XAX C7 C7 C CH1 0 9.710 -8.444 17.139 +XAX N8 N8 N NR16 0 9.518 -7.013 16.943 +XAX C9 C9 C CR66 0 9.283 -6.591 19.305 +XAX "C1'" C1' C CR6 0 9.973 -10.255 18.934 +XAX "S1'" S1' S S1 -1 10.825 -10.849 20.248 +XAX C10 C10 C CR66 0 9.200 -6.169 17.963 +XAX O1P O1P O OP -1 4.423 -12.115 15.891 +XAX "C2'" C2' C CR6 0 9.147 -11.054 18.219 +XAX "S2'" S2' S S1 -1 9.108 -12.697 18.577 +XAX O2P O2P O O 0 6.537 -11.958 14.499 +XAX "C3'" C3' C CH1 0 8.276 -10.506 17.100 +XAX "O3'" O3' O O2 0 8.453 -9.092 16.871 +XAX O3P O3P O OP -1 4.653 -10.318 14.127 +XAX "C4'" C4' C CH2 0 6.777 -10.677 17.350 +XAX "O4'" O4' O O2 0 6.015 -10.180 16.218 +XAX HN2 HN2 H H 0 8.133 -2.562 17.447 +XAX HN2A HN2A H H 0 7.950 -2.240 18.917 +XAX HO2 HO2 H H 0 8.361 -13.041 21.188 +XAX HN3 HN3 H H 0 8.353 -3.793 20.527 +XAX HN5 HN5 H H 0 9.562 -8.182 20.402 +XAX H6 H6 H H 0 11.203 -8.651 18.555 +XAX H7 H7 H H 0 10.376 -8.753 16.477 +XAX HN8 HN8 H H 0 9.614 -6.673 16.132 +XAX "H3'" H3' H H 0 8.511 -11.001 16.271 +XAX "H4'" H4' H H 0 6.529 -10.183 18.163 +XAX "H4'A" H4'A H H 0 6.577 -11.626 17.500 loop_ _chem_comp_acedrg.comp_id @@ -114,11 +113,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XAX "S2'" MO SING n 2.37 0.1 2.37 0.1 -XAX O1 MO DOUB n 1.66 0.02 1.66 0.02 -XAX "S1'" MO SING n 2.37 0.1 2.37 0.1 -XAX MO S3 DOUB n 2.37 0.1 2.37 0.1 -XAX MO O2 SING n 1.66 0.02 1.66 0.02 +XAX "S2'" MO SINGLE n 2.37 0.1 2.37 0.1 +XAX O1 MO SINGLE n 1.66 0.02 1.66 0.02 +XAX "S1'" MO SINGLE n 2.37 0.1 2.37 0.1 +XAX MO S3 SINGLE n 2.37 0.1 2.37 0.1 +XAX MO O2 SINGLE n 1.66 0.02 1.66 0.02 XAX P O2P DOUBLE n 1.521 0.0200 1.521 0.0200 XAX P O3P SINGLE n 1.521 0.0200 1.521 0.0200 XAX P O1P SINGLE n 1.521 0.0200 1.521 0.0200 @@ -230,16 +229,16 @@ XAX "O4'" "C4'" "H4'" 110.257 1.50 XAX "O4'" "C4'" "H4'A" 110.257 1.50 XAX "H4'" "C4'" "H4'A" 108.245 1.50 XAX P "O4'" "C4'" 119.085 2.00 +XAX O1 MO O2 90.0 5.0 XAX O1 MO S3 90.0 5.0 XAX O1 MO "S1'" 180.0 5.0 XAX O1 MO "S2'" 90.0 5.0 -XAX O1 MO O2 90.0 5.0 +XAX O2 MO S3 90.0 5.0 +XAX O2 MO "S1'" 90.0 5.0 +XAX O2 MO "S2'" 90.0 5.0 XAX S3 MO "S1'" 90.0 5.0 XAX S3 MO "S2'" 180.0 5.0 -XAX S3 MO O2 90.0 5.0 XAX "S1'" MO "S2'" 90.0 5.0 -XAX "S1'" MO O2 90.0 5.0 -XAX "S2'" MO O2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -251,34 +250,26 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -XAX sp3_sp3_18 "C4'" "O4'" P O2P 60.000 10.0 3 -XAX sp2_sp3_7 C9 N5 C6 C7 0.000 20.0 6 -XAX sp2_sp2_33 C10 C9 N5 C6 0.000 5.0 1 -XAX sp2_sp2_36 C4 C9 N5 HN5 0.000 5.0 1 -XAX sp3_sp3_1 N5 C6 C7 N8 60.000 10.0 3 -XAX sp2_sp3_23 "S1'" "C1'" C6 N5 -60.000 20.0 6 -XAX sp2_sp3_13 C10 N8 C7 C6 0.000 20.0 6 -XAX sp3_sp3_10 C6 C7 "O3'" "C3'" -60.000 10.0 3 -XAX sp2_sp2_23 C9 C10 N8 C7 0.000 5.0 1 -XAX sp2_sp2_26 N1 C10 N8 HN8 0.000 5.0 1 -XAX const_sp2_sp2_7 N1 C10 C9 C4 0.000 0.0 1 -XAX const_10 N8 C10 C9 N5 0.000 0.0 1 -XAX sp2_sp2_1 C6 "C1'" "C2'" "C3'" 0.000 5.0 1 -XAX sp2_sp2_4 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 -XAX sp2_sp3_5 "S2'" "C2'" "C3'" "C4'" -60.000 20.0 6 -XAX const_sp2_sp2_5 C9 C10 N1 C2 0.000 0.0 1 -XAX const_27 N3 C2 N1 C10 0.000 0.0 1 -XAX sp3_sp3_14 "C4'" "C3'" "O3'" C7 -60.000 10.0 3 -XAX sp3_sp3_19 "C2'" "C3'" "C4'" "O4'" 180.000 10.0 3 -XAX sp3_sp3_28 "C3'" "C4'" "O4'" P 180.000 10.0 3 -XAX sp2_sp2_29 N3 C2 N2 HN2 180.000 5.0 2 -XAX sp2_sp2_32 N1 C2 N2 HN2A 180.000 5.0 2 -XAX const_19 N1 C2 N3 C4 0.000 0.0 1 -XAX const_22 N2 C2 N3 HN3 0.000 0.0 1 -XAX const_15 C9 C4 N3 C2 0.000 0.0 1 -XAX const_18 O4 C4 N3 HN3 0.000 0.0 1 -XAX const_11 N3 C4 C9 C10 0.000 0.0 1 -XAX const_14 O4 C4 C9 N5 0.000 0.0 1 +XAX sp3_sp3_1 "C4'" "O4'" P O2P 60.000 10.0 3 +XAX sp2_sp3_1 C9 N5 C6 C7 0.000 20.0 6 +XAX sp2_sp2_1 C4 C9 N5 C6 180.000 5.0 1 +XAX sp3_sp3_2 N5 C6 C7 N8 60.000 10.0 3 +XAX sp2_sp3_2 "S1'" "C1'" C6 N5 -60.000 20.0 6 +XAX sp2_sp3_3 C10 N8 C7 C6 0.000 20.0 6 +XAX sp3_sp3_3 C6 C7 "O3'" "C3'" -60.000 10.0 3 +XAX sp2_sp2_2 N1 C10 N8 C7 180.000 5.0 1 +XAX const_0 N1 C10 C9 C4 0.000 0.0 1 +XAX sp2_sp2_3 "S1'" "C1'" "C2'" "S2'" 0.000 5.0 1 +XAX sp2_sp3_4 "S2'" "C2'" "C3'" "C4'" -60.000 20.0 6 +XAX const_1 N8 C10 N1 C2 180.000 0.0 1 +XAX const_2 N2 C2 N1 C10 180.000 0.0 1 +XAX sp3_sp3_4 "C4'" "C3'" "O3'" C7 -60.000 10.0 3 +XAX sp3_sp3_5 "C2'" "C3'" "C4'" "O4'" 180.000 10.0 3 +XAX sp3_sp3_6 "C3'" "C4'" "O4'" P 180.000 10.0 3 +XAX sp2_sp2_4 N1 C2 N2 HN2 0.000 5.0 2 +XAX const_3 N2 C2 N3 C4 180.000 0.0 1 +XAX const_4 O4 C4 N3 C2 180.000 0.0 1 +XAX const_5 O4 C4 C9 N5 0.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -288,10 +279,10 @@ _chem_comp_chir.atom_id_1 _chem_comp_chir.atom_id_2 _chem_comp_chir.atom_id_3 _chem_comp_chir.volume_sign -XAX chir_1 C6 N5 "C1'" C7 negative -XAX chir_2 C7 "O3'" N8 C6 negative -XAX chir_3 "C3'" "O3'" "C2'" "C4'" negative -XAX chir_4 P "O4'" O3P O1P both +XAX chir_1 P "O4'" O3P O1P both +XAX chir_2 C6 N5 "C1'" C7 negative +XAX chir_3 C7 "O3'" N8 C6 negative +XAX chir_4 "C3'" "O3'" "C2'" "C4'" negative loop_ _chem_comp_plane_atom.comp_id @@ -359,14 +350,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -XAX acedrg 289 "dictionary generator" -XAX acedrg_database 12 "data source" -XAX rdkit 2019.09.1 "Chemoinformatics tool" -XAX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XAX servalcat 0.4.62 'optimization tool' +XAX acedrg 311 'dictionary generator' +XAX 'acedrg_database' 12 'data source' +XAX rdkit 2019.09.1 'Chemoinformatics tool' +XAX servalcat 0.4.93 'optimization tool' +XAX metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/XCC.cif b/x/XCC.cif index e57c8cc4f3..b9322f6d8d 100644 --- a/x/XCC.cif +++ b/x/XCC.cif @@ -13,21 +13,22 @@ data_comp_XCC loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.type_energy _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XCC FE1 FE FE 0.00 -13.568 67.179 32.572 -XCC FE2 FE FE 0.00 -12.009 69.696 31.169 -XCC FE3 FE FE 0.00 -16.450 68.058 32.621 -XCC FE4 FE FE 0.00 -15.193 67.644 29.908 -XCC S1 S S -2.00 -16.626 69.340 30.753 -XCC S2 S S -2.00 -15.553 66.175 31.740 -XCC S4 S S -2.00 -14.720 68.792 33.880 -XCC S3 S S -2.00 -12.915 67.694 30.395 -XCC NI NI NI 0.00 -14.646 70.362 30.836 +XCC FE1 FE1 FE FE 0.00 -13.759 66.947 32.549 +XCC FE2 FE2 FE FE 0.00 -11.803 69.792 31.573 +XCC FE3 FE3 FE FE 0.00 -16.448 68.041 32.641 +XCC FE4 FE4 FE FE 0.00 -15.215 67.432 30.083 +XCC S1 S1 S S -2.00 -16.359 69.359 30.722 +XCC S2 S2 S S -2.00 -15.748 65.976 31.821 +XCC S4 S4 S S -2.00 -14.549 68.756 33.787 +XCC S3 S3 S S -2.00 -13.017 68.000 30.608 +XCC NI NI NI NI 0.00 -14.608 70.792 31.075 loop_ _chem_comp_bond.comp_id @@ -38,28 +39,28 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XCC FE1 S2 SING 2.33 0.1 2.33 0.1 -XCC FE1 S4 SING 2.33 0.1 2.33 0.1 -XCC FE1 S3 SING 2.33 0.1 2.33 0.1 -XCC FE2 S3 SING 2.33 0.05 2.33 0.05 -XCC FE3 S1 SING 2.28 0.04 2.28 0.04 -XCC FE3 S2 SING 2.28 0.04 2.28 0.04 -XCC FE3 S4 SING 2.27 0.04 2.27 0.04 -XCC FE4 S1 SING 2.33 0.1 2.33 0.1 -XCC FE4 S2 SING 2.33 0.1 2.33 0.1 -XCC FE4 S3 SING 2.33 0.1 2.33 0.1 -XCC S1 NI SING 2.23 0.12 2.23 0.12 +XCC FE1 S2 SING 2.33 0.1 2.33 0.1 +XCC FE1 S4 SING 2.33 0.1 2.33 0.1 +XCC FE1 S3 SING 2.33 0.1 2.33 0.1 +XCC FE2 S3 SING 2.37 0.2 2.37 0.2 +XCC FE3 S1 SING 2.33 0.1 2.33 0.1 +XCC FE3 S2 SING 2.33 0.1 2.33 0.1 +XCC FE3 S4 SING 2.33 0.1 2.33 0.1 +XCC FE4 S1 SING 2.33 0.1 2.33 0.1 +XCC FE4 S2 SING 2.33 0.1 2.33 0.1 +XCC FE4 S3 SING 2.33 0.1 2.33 0.1 +XCC S1 NI SING 2.29 0.2 2.29 0.2 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -XCC acedrg 302 'dictionary generator' +XCC acedrg 311 'dictionary generator' XCC 'acedrg_database' 12 'data source' XCC rdkit 2019.09.1 'Chemoinformatics tool' -XCC servalcat 0.4.92 'optimization tool' -XCC metalCoord 0.1.51 'metal coordination analysis' +XCC metalCoord 0.1.63 'metal coordination analysis' +XCC servalcat 0.4.93 'optimization tool' loop_ _chem_comp_angle.comp_id @@ -68,12 +69,12 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -XCC S4 FE1 S2 90.0 5.0 -XCC S4 FE1 S3 119.999 5.0 -XCC S2 FE1 S3 90.0 5.0 -XCC S1 FE3 S4 109.495 7.609 -XCC S1 FE3 S2 109.495 7.609 -XCC S4 FE3 S2 109.495 7.609 -XCC S1 FE4 S2 90.0 5.0 -XCC S1 FE4 S3 120.001 5.0 -XCC S2 FE4 S3 90.0 5.0 +XCC S2 FE1 S4 101.54 5.0 +XCC S2 FE1 S3 101.54 5.0 +XCC S4 FE1 S3 101.53 5.0 +XCC S1 FE3 S2 101.53 5.0 +XCC S1 FE3 S4 101.54 5.0 +XCC S2 FE3 S4 101.54 5.0 +XCC S1 FE4 S2 101.53 5.0 +XCC S1 FE4 S3 101.54 5.0 +XCC S2 FE4 S3 101.54 5.0 diff --git a/x/XCO.cif b/x/XCO.cif index 913cb26e9c..33d1a00110 100644 --- a/x/XCO.cif +++ b/x/XCO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level XCO XCO "Co-substituted beta-Keggin" NON-POLYMER 40 40 . data_comp_XCO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XCO W1 W1 W W 11.00 32.657 65.371 38.842 -XCO W10 W10 W W 11.00 36.704 66.568 36.616 -XCO W12 W12 W W 11.00 37.449 63.429 36.738 -XCO W2 W2 W W 11.00 33.795 64.376 40.913 -XCO W3 W3 W W 11.00 33.256 62.840 38.932 -XCO W4 W4 W W 11.00 34.842 67.516 38.203 -XCO W5 W5 W W 11.00 36.244 66.305 40.861 -XCO W6 W6 W W 11.00 36.850 63.757 40.958 -XCO W7 W7 W W 11.00 36.178 61.860 38.418 -XCO W8 W8 W W 11.00 34.993 62.839 36.360 -XCO W9 W9 W W 11.00 34.250 65.975 36.249 -XCO CO1 CO1 CO CO 9.00 38.456 65.426 39.307 -XCO O1 O1 O O -2 31.098 66.130 38.697 -XCO O10 O10 O O -2 37.807 67.400 35.559 -XCO O12 O12 O O -2 38.824 63.101 35.724 -XCO O13 O13 O O -2 31.861 63.837 38.607 -XCO O14 O14 O O -2 33.357 66.967 38.936 -XCO O15 O15 O O -2 32.804 65.537 37.115 -XCO O16 O16 O O -2 32.376 65.328 40.562 -XCO O17 O17 O O -2 32.952 62.873 40.648 -XCO O18 O18 O O -2 34.646 65.827 41.364 -XCO O19 O19 O O -2 35.200 63.500 41.454 -XCO O2 O2 O O -2 33.226 64.302 42.555 -XCO O20 O20 O O -2 34.592 61.736 39.133 -XCO O21 O21 O O -2 33.491 62.638 37.218 -XCO O22 O22 O O -2 35.706 67.529 39.727 -XCO O23 O23 O O -2 33.899 67.612 36.739 -XCO O24 O24 O O -2 36.884 65.152 42.005 -XCO O25 O25 O O -2 36.939 62.348 39.919 -XCO O26 O26 O O -2 35.411 61.260 36.971 -XCO O27 O27 O O -2 34.481 64.350 35.643 -XCO O28 O28 O O -2 36.186 68.106 37.259 -XCO O29 O29 O O -2 37.892 66.833 40.640 -XCO O3 O3 O O -2 32.202 61.456 38.864 -XCO O30 O30 O O -2 38.562 64.015 40.746 -XCO O31 O31 O O -2 37.657 61.869 37.492 -XCO O32 O32 O O -2 36.470 62.812 35.436 -XCO O33 O33 O O -2 35.569 66.596 35.295 -XCO O34 O34 O O -2 37.934 66.695 37.837 -XCO O35 O35 O O -2 37.386 65.050 36.094 -XCO O36 O36 O O -2 38.587 63.957 37.941 -XCO O37 O37 O OC -1 34.048 64.374 39.185 -XCO O38 O38 O OC -1 35.376 65.980 37.583 -XCO O39 O39 O OC -1 36.531 64.983 39.753 -XCO O4 O4 O O -2 34.377 69.161 38.528 -XCO O40 O40 O OC -1 35.979 63.424 37.678 -XCO O5 O5 O O -2 36.174 67.481 42.142 -XCO O6 O6 O O -2 37.296 62.768 42.318 -XCO O7 O7 O O -2 36.493 60.206 38.859 -XCO O8 O8 O O -2 34.245 62.029 35.014 -XCO O9 O9 O O -2 33.236 66.261 34.864 -XCO SI1 SI1 SI SI 0 35.496 64.694 38.549 +XCO W1 W1 W W 11.00 32.719 65.420 38.785 +XCO W10 W10 W W 11.00 36.786 66.474 36.708 +XCO W12 W12 W W 11.00 37.498 63.537 36.832 +XCO W3 W3 W W 11.00 33.354 62.783 38.899 +XCO W4 W4 W W 11.00 34.827 67.459 38.311 +XCO W9 W9 W W 11.00 34.209 65.838 36.283 +XCO W2 W2 W W 11.00 33.933 64.409 40.968 +XCO W5 W5 W W 11.00 36.165 66.338 40.820 +XCO W6 W6 W W 11.00 36.803 63.712 40.934 +XCO W7 W7 W W 11.00 36.172 61.904 38.554 +XCO W8 W8 W W 11.00 34.923 62.893 36.411 +XCO CO1 CO1 CO CO 9.00 38.434 65.425 39.202 +XCO O1 O1 O O -1 31.141 66.146 38.676 +XCO O10 O10 O O -1 37.810 67.344 35.602 +XCO O12 O12 O O -1 38.831 63.150 35.783 +XCO O13 O13 O O -2 31.991 63.843 38.681 +XCO O14 O14 O O -2 33.312 67.038 39.060 +XCO O15 O15 O O -2 32.701 65.438 37.047 +XCO O16 O16 O O -2 32.501 65.277 40.503 +XCO O17 O17 O O -2 33.062 62.950 40.604 +XCO O18 O18 O O -2 34.580 65.959 41.424 +XCO O19 O19 O O -2 35.209 63.372 41.537 +XCO O2 O2 O O -1 33.325 64.332 42.597 +XCO O20 O20 O O -2 34.616 61.646 39.294 +XCO O21 O21 O O -2 33.386 62.614 37.169 +XCO O22 O22 O O -2 35.830 67.667 39.730 +XCO O23 O23 O O -2 33.911 67.455 36.838 +XCO O24 O24 O O -2 36.741 65.133 41.934 +XCO O25 O25 O O -2 37.132 62.293 39.964 +XCO O26 O26 O O -2 35.386 61.370 37.102 +XCO O27 O27 O O -2 34.534 64.320 35.486 +XCO O28 O28 O O -2 36.139 67.979 37.292 +XCO O29 O29 O O -2 37.831 66.760 40.572 +XCO O3 O3 O O -1 32.286 61.409 38.877 +XCO O30 O30 O O -2 38.483 64.078 40.688 +XCO O31 O31 O O -2 37.599 61.960 37.559 +XCO O32 O32 O O -2 36.459 62.881 35.606 +XCO O33 O33 O O -2 35.589 66.478 35.451 +XCO O34 O34 O O -2 38.080 66.821 37.812 +XCO O35 O35 O O -2 37.424 65.039 35.947 +XCO O36 O36 O O -2 38.784 63.915 37.935 +XCO O37 O37 O OC -1 34.044 64.361 39.219 +XCO O38 O38 O OC -1 35.363 65.960 37.594 +XCO O39 O39 O OC -1 36.528 64.987 39.767 +XCO O4 O4 O O -1 34.366 69.118 38.559 +XCO O40 O40 O OC -1 35.981 63.417 37.705 +XCO O5 O5 O O -1 36.172 67.520 42.096 +XCO O6 O6 O O -1 37.325 62.774 42.303 +XCO O7 O7 O O -1 36.514 60.244 38.945 +XCO O8 O8 O O -1 34.253 62.024 35.060 +XCO O9 O9 O O -1 33.241 66.186 34.879 +XCO SI1 SI1 SI SI 0 35.486 64.684 38.572 loop_ _chem_comp_acedrg.comp_id @@ -129,77 +128,77 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XCO O1 W1 DOUB n 1.74 0.03 1.74 0.03 -XCO O10 W10 DOUB n 1.74 0.03 1.74 0.03 -XCO O12 W12 DOUB n 1.74 0.03 1.74 0.03 -XCO O13 W1 SING n 1.74 0.03 1.74 0.03 -XCO O13 W3 SING n 1.74 0.03 1.74 0.03 -XCO O14 W1 SING n 1.74 0.03 1.74 0.03 -XCO O14 W4 SING n 1.74 0.03 1.74 0.03 -XCO O15 W1 SING n 1.74 0.03 1.74 0.03 -XCO O15 W9 SING n 1.74 0.03 1.74 0.03 -XCO O16 W1 SING n 1.74 0.03 1.74 0.03 -XCO O16 W2 SING n 1.74 0.03 1.74 0.03 -XCO O17 W2 SING n 1.74 0.03 1.74 0.03 -XCO O17 W3 SING n 1.74 0.03 1.74 0.03 -XCO O18 W2 SING n 1.74 0.03 1.74 0.03 -XCO O18 W5 SING n 1.74 0.03 1.74 0.03 -XCO O19 W2 SING n 1.74 0.03 1.74 0.03 -XCO O19 W6 SING n 1.74 0.03 1.74 0.03 -XCO O2 W2 DOUB n 1.74 0.03 1.74 0.03 -XCO O20 W3 SING n 1.74 0.03 1.74 0.03 -XCO O20 W7 SING n 1.74 0.03 1.74 0.03 -XCO O21 W3 SING n 1.74 0.03 1.74 0.03 -XCO O21 W8 SING n 1.74 0.03 1.74 0.03 -XCO O22 W4 SING n 1.74 0.03 1.74 0.03 -XCO O22 W5 SING n 1.74 0.03 1.74 0.03 -XCO O23 W4 SING n 1.74 0.03 1.74 0.03 -XCO O23 W9 SING n 1.74 0.03 1.74 0.03 -XCO O24 W5 SING n 1.74 0.03 1.74 0.03 -XCO O24 W6 SING n 1.74 0.03 1.74 0.03 -XCO O25 W6 SING n 1.74 0.03 1.74 0.03 -XCO O25 W7 SING n 1.74 0.03 1.74 0.03 -XCO O26 W7 SING n 1.74 0.03 1.74 0.03 -XCO O26 W8 SING n 1.74 0.03 1.74 0.03 -XCO O27 W8 SING n 1.74 0.03 1.74 0.03 -XCO O27 W9 SING n 1.74 0.03 1.74 0.03 -XCO O28 W10 SING n 1.74 0.03 1.74 0.03 -XCO O28 W4 SING n 1.74 0.03 1.74 0.03 -XCO O29 W5 SING n 1.74 0.03 1.74 0.03 -XCO O29 CO1 SING n 2.02 0.04 2.02 0.04 -XCO O3 W3 DOUB n 1.74 0.03 1.74 0.03 -XCO O30 W6 SING n 1.74 0.03 1.74 0.03 -XCO O30 CO1 SING n 2.02 0.04 2.02 0.04 -XCO O31 W12 SING n 1.74 0.03 1.74 0.03 -XCO O31 W7 SING n 1.74 0.03 1.74 0.03 -XCO O32 W12 SING n 1.74 0.03 1.74 0.03 -XCO O32 W8 SING n 1.74 0.03 1.74 0.03 -XCO O33 W10 SING n 1.74 0.03 1.74 0.03 -XCO O33 W9 SING n 1.74 0.03 1.74 0.03 -XCO O34 W10 SING n 1.74 0.03 1.74 0.03 -XCO O34 CO1 SING n 2.02 0.04 2.02 0.04 -XCO O35 W10 SING n 1.74 0.03 1.74 0.03 -XCO O35 W12 SING n 1.74 0.03 1.74 0.03 -XCO O36 W12 SING n 1.74 0.03 1.74 0.03 -XCO O36 CO1 SING n 2.02 0.04 2.02 0.04 -XCO O37 W1 SING n 1.74 0.03 1.74 0.03 -XCO O37 W2 SING n 1.74 0.03 1.74 0.03 -XCO O37 W3 SING n 1.74 0.03 1.74 0.03 -XCO O38 W10 SING n 1.74 0.03 1.74 0.03 -XCO O38 W4 SING n 1.74 0.03 1.74 0.03 -XCO O38 W9 SING n 1.74 0.03 1.74 0.03 -XCO O39 W5 SING n 1.74 0.03 1.74 0.03 -XCO O39 W6 SING n 1.74 0.03 1.74 0.03 -XCO O39 CO1 SING n 2.04 0.04 2.04 0.04 -XCO O4 W4 DOUB n 1.74 0.03 1.74 0.03 -XCO O40 W12 SING n 1.74 0.03 1.74 0.03 -XCO O40 W7 SING n 1.74 0.03 1.74 0.03 -XCO O40 W8 SING n 1.74 0.03 1.74 0.03 -XCO O5 W5 SING n 1.74 0.03 1.74 0.03 -XCO O6 W6 DOUB n 1.74 0.03 1.74 0.03 -XCO O7 W7 DOUB n 1.74 0.03 1.74 0.03 -XCO O8 W8 DOUB n 1.74 0.03 1.74 0.03 -XCO O9 W9 DOUB n 1.74 0.03 1.74 0.03 +XCO O1 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O10 W10 SINGLE n 1.74 0.03 1.74 0.03 +XCO O12 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCO O13 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O13 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O14 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O14 W4 SINGLE n 1.74 0.03 1.74 0.03 +XCO O15 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O15 W9 SINGLE n 1.74 0.03 1.74 0.03 +XCO O16 W1 SINGLE n 1.74 0.03 1.74 0.03 +XCO O16 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O17 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O17 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O18 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O18 W5 SINGLE n 1.74 0.03 1.74 0.03 +XCO O19 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O19 W6 SINGLE n 1.74 0.03 1.74 0.03 +XCO O2 W2 SINGLE n 1.74 0.03 1.74 0.03 +XCO O20 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O20 W7 SINGLE n 1.74 0.03 1.74 0.03 +XCO O21 W3 SINGLE n 1.74 0.03 1.74 0.03 +XCO O21 W8 SINGLE n 1.74 0.03 1.74 0.03 +XCO O22 W4 SINGLE n 1.74 0.03 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+XCO O30 W6 O6 89.68 7.0 +XCO O30 W6 O19 168.94 8.32 +XCO O30 W6 O24 89.68 7.0 +XCO O39 W6 O6 168.32 7.43 +XCO O39 W6 O19 89.68 7.0 +XCO O39 W6 O24 89.68 7.0 +XCO O6 W6 O19 89.68 7.0 +XCO O6 W6 O24 89.68 7.0 +XCO O19 W6 O24 89.68 7.0 +XCO O20 W7 O26 89.68 7.0 +XCO O20 W7 O25 89.68 7.0 +XCO O20 W7 O31 168.94 8.32 +XCO O20 W7 O7 89.68 7.0 +XCO O20 W7 O40 89.68 7.0 +XCO O26 W7 O25 168.94 8.32 +XCO O26 W7 O31 89.68 7.0 +XCO O26 W7 O7 89.68 7.0 +XCO O26 W7 O40 89.68 7.0 +XCO O25 W7 O31 89.68 7.0 +XCO O25 W7 O7 89.68 7.0 +XCO O25 W7 O40 89.68 7.0 +XCO O31 W7 O7 89.68 7.0 +XCO O31 W7 O40 89.68 7.0 +XCO O7 W7 O40 168.32 7.43 +XCO O8 W8 O27 89.68 7.0 +XCO O8 W8 O32 89.68 7.0 +XCO O8 W8 O21 89.68 7.0 +XCO O8 W8 O26 89.68 7.0 +XCO O8 W8 O40 168.94 8.32 +XCO O27 W8 O32 89.68 7.0 +XCO O27 W8 O21 89.68 7.0 +XCO O27 W8 O26 168.94 8.32 +XCO O27 W8 O40 89.68 7.0 +XCO O32 W8 O21 168.32 7.43 +XCO O32 W8 O26 89.68 7.0 +XCO O32 W8 O40 89.68 7.0 +XCO O21 W8 O26 89.68 7.0 +XCO O21 W8 O40 89.68 7.0 +XCO O26 W8 O40 89.68 7.0 +XCO O27 W9 O33 89.68 7.0 +XCO O27 W9 O9 89.68 7.0 +XCO O27 W9 O15 89.68 7.0 +XCO O27 W9 O23 168.94 8.32 +XCO O27 W9 O38 89.68 7.0 +XCO O33 W9 O9 89.68 7.0 +XCO O33 W9 O15 168.94 8.32 +XCO O33 W9 O23 89.68 7.0 +XCO O33 W9 O38 89.68 7.0 +XCO O9 W9 O15 89.68 7.0 +XCO O9 W9 O23 89.68 7.0 +XCO O9 W9 O38 168.32 7.43 +XCO O15 W9 O23 89.68 7.0 +XCO O15 W9 O38 89.68 7.0 +XCO O23 W9 O38 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -421,14 +456,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -XCO acedrg 289 "dictionary generator" -XCO acedrg_database 12 "data source" -XCO rdkit 2019.09.1 "Chemoinformatics tool" -XCO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XCO servalcat 0.4.62 'optimization tool' +XCO acedrg 311 'dictionary generator' +XCO 'acedrg_database' 12 'data source' +XCO rdkit 2019.09.1 'Chemoinformatics tool' +XCO servalcat 0.4.93 'optimization tool' +XCO metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/XCU.cif b/x/XCU.cif index cb0726b6e1..833d52def4 100644 --- a/x/XCU.cif +++ b/x/XCU.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level XCU XCU "Cu-substituted alpha-Keggin" NON-POLYMER 40 40 . data_comp_XCU - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -XCU W12 W12 W W 11.00 31.630 57.444 26.376 -XCU W13 W13 W W 10.00 29.817 56.909 28.969 -XCU W14 W14 W W 11.00 29.924 59.156 25.553 -XCU W15 W15 W W 10.00 28.129 58.616 28.106 -XCU W16 W16 W W 10.00 29.115 58.891 30.445 -XCU W17 W17 W W 11.00 32.113 59.832 30.800 -XCU W18 W18 W W 11.00 33.575 60.272 28.722 -XCU W19 W19 W W 11.00 32.374 59.843 25.829 -XCU W20 W20 W W 11.00 28.985 61.575 27.368 -XCU W21 W21 W W 11.00 29.962 61.865 29.697 -XCU W22 W22 W W 11.00 31.412 62.294 27.618 -XCU CU1 CU1 CU CU 8.00 33.497 56.946 29.575 -XCU O40 O40 O O -2 32.059 55.931 25.632 -XCU O41 O41 O O -2 30.570 56.564 27.439 -XCU O42 O42 O O -2 29.579 55.199 29.184 -XCU O43 O43 O O -2 30.430 57.549 25.118 -XCU O44 O44 O O -2 28.220 56.886 28.274 -XCU O45 O45 O O -2 29.184 57.153 30.576 -XCU O46 O46 O O -2 32.838 58.221 25.387 -XCU O47 O47 O O -2 31.164 59.896 24.576 -XCU O48 O48 O O -2 28.939 59.113 24.119 -XCU O49 O49 O O -2 28.570 58.498 26.426 -XCU O50 O50 O O -2 26.477 58.372 27.616 -XCU O51 O51 O O -2 27.527 58.829 29.728 -XCU O52 O52 O O -2 28.333 58.885 31.999 -XCU O53 O53 O O -2 30.638 59.040 31.275 -XCU O54 O54 O O -2 32.410 60.192 32.476 -XCU O55 O55 O O -2 33.627 60.615 30.431 -XCU O56 O56 O O -2 35.146 61.009 28.590 -XCU O57 O57 O O -2 33.644 59.922 27.018 -XCU O58 O58 O O -2 33.520 60.396 24.642 -XCU O59 O59 O OP -1 31.146 59.075 26.799 -XCU O60 O60 O O 0 29.720 58.654 28.828 -XCU O61 O61 O OP -1 32.112 59.404 29.108 -XCU O62 O62 O OP -1 30.392 61.018 28.234 -XCU O63 O63 O O -2 29.226 60.715 25.876 -XCU O64 O64 O O -2 27.875 60.307 27.791 -XCU O65 O65 O O -2 29.027 60.629 30.490 -XCU O66 O66 O O -2 31.253 61.341 30.736 -XCU O67 O67 O O -2 32.919 61.840 28.355 -XCU O68 O68 O O -2 32.048 61.513 26.198 -XCU O69 O69 O O -2 29.998 62.861 26.770 -XCU O70 O70 O O -2 27.653 62.395 26.606 -XCU O71 O71 O O -2 28.568 62.439 28.823 -XCU O72 O72 O O -2 29.491 62.956 30.969 -XCU O73 O73 O O -2 30.974 63.142 29.077 -XCU O74 O74 O O -2 32.197 63.755 27.094 -XCU O75 O75 O O -2 32.898 57.069 27.510 -XCU O76 O76 O O -2 31.379 56.621 29.685 -XCU O77 O77 O O -2 32.933 58.326 31.101 -XCU O78 O78 O O -2 34.424 58.773 28.970 -XCU P2 P2 P P 0 30.843 59.540 28.242 +XCU W12 W12 W W 11.00 31.680 57.375 26.583 +XCU W13 W13 W W 10.00 29.978 56.893 28.965 +XCU W14 W14 W W 11.00 29.870 59.148 25.653 +XCU W15 W15 W W 10.00 28.171 58.669 28.034 +XCU W16 W16 W W 10.00 29.189 58.966 30.493 +XCU W19 W19 W W 11.00 32.427 59.886 25.955 +XCU W17 W17 W W 11.00 32.008 59.822 30.861 +XCU W18 W18 W W 11.00 33.573 60.263 28.669 +XCU W20 W20 W W 11.00 28.937 61.436 27.294 +XCU W21 W21 W W 11.00 29.978 61.739 29.771 +XCU W22 W22 W W 11.00 31.516 62.175 27.619 +XCU CU1 CU1 CU CU 8.00 33.046 57.443 29.422 +XCU O40 O40 O O -1 32.120 55.901 25.770 +XCU O41 O41 O O -2 30.502 56.383 27.389 +XCU O42 O42 O O -1 29.654 55.202 29.219 +XCU O43 O43 O O -2 30.497 57.565 25.327 +XCU O44 O44 O O -2 28.380 56.968 28.291 +XCU O45 O45 O O -2 29.257 57.231 30.508 +XCU O46 O46 O O -2 32.789 58.234 25.561 +XCU O47 O47 O O -2 31.193 59.799 24.738 +XCU O48 O48 O O -1 28.960 59.036 24.174 +XCU O49 O49 O O -2 28.504 58.342 26.361 +XCU O50 O50 O O -1 26.518 58.348 27.596 +XCU O51 O51 O O -2 27.661 58.798 29.687 +XCU O52 O52 O O -1 28.360 58.901 32.022 +XCU O53 O53 O O -2 30.649 58.901 31.428 +XCU O54 O54 O O -1 32.366 60.175 32.526 +XCU O55 O55 O O -2 33.526 60.530 30.389 +XCU O56 O56 O O -1 35.164 60.965 28.609 +XCU O57 O57 O O -2 33.800 59.794 27.013 +XCU O58 O58 O O -1 33.562 60.381 24.733 +XCU O59 O59 O OP -1 31.166 59.046 26.833 +XCU O60 O60 O O 0 29.721 58.637 28.857 +XCU O61 O61 O OP -1 32.071 59.515 29.145 +XCU O62 O62 O OP -1 30.353 61.012 28.222 +XCU O63 O63 O O -2 29.222 60.760 25.720 +XCU O64 O64 O O -2 27.711 60.335 27.841 +XCU O65 O65 O O -2 28.859 60.671 30.563 +XCU O66 O66 O O -2 31.309 61.416 30.848 +XCU O67 O67 O O -2 33.025 61.899 28.445 +XCU O68 O68 O O -2 32.057 61.581 26.078 +XCU O69 O69 O O -2 30.046 62.700 26.854 +XCU O70 O70 O O -1 27.643 62.330 26.550 +XCU O71 O71 O O -2 28.673 62.310 28.774 +XCU O72 O72 O O -1 29.493 62.888 30.984 +XCU O73 O73 O O -2 30.961 62.978 29.054 +XCU O74 O74 O O -1 32.254 63.670 27.122 +XCU O75 O75 O O -2 33.049 56.905 27.563 +XCU O76 O76 O O -2 31.435 56.448 29.821 +XCU O77 O77 O O -2 32.870 58.332 31.133 +XCU O78 O78 O O -2 34.398 58.763 28.997 +XCU P2 P2 P P 0 30.820 59.546 28.255 loop_ _chem_comp_acedrg.comp_id @@ -129,76 +128,76 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -XCU O40 W12 DOUB n 1.74 0.03 1.74 0.03 -XCU O41 W12 SING n 1.74 0.03 1.74 0.03 -XCU O41 W13 SING n 1.74 0.03 1.74 0.03 -XCU O42 W13 DOUB n 1.74 0.03 1.74 0.03 -XCU O43 W12 SING n 1.74 0.03 1.74 0.03 -XCU O43 W14 SING n 1.74 0.03 1.74 0.03 -XCU O44 W13 SING n 1.74 0.03 1.74 0.03 -XCU O44 W15 SING n 1.74 0.03 1.74 0.03 -XCU O45 W13 SING n 1.74 0.03 1.74 0.03 -XCU O45 W16 SING n 1.74 0.03 1.74 0.03 -XCU O46 W12 SING n 1.74 0.03 1.74 0.03 -XCU O46 W19 SING n 1.74 0.03 1.74 0.03 -XCU O47 W14 SING n 1.74 0.03 1.74 0.03 -XCU O47 W19 SING n 1.74 0.03 1.74 0.03 -XCU O48 W14 DOUB n 1.74 0.03 1.74 0.03 -XCU O49 W14 SING n 1.74 0.03 1.74 0.03 -XCU O49 W15 SING n 1.74 0.03 1.74 0.03 -XCU O50 W15 DOUB n 1.74 0.03 1.74 0.03 -XCU O51 W15 SING n 1.74 0.03 1.74 0.03 -XCU O51 W16 SING n 1.74 0.03 1.74 0.03 -XCU O52 W16 DOUB n 1.74 0.03 1.74 0.03 -XCU O53 W16 SING n 1.74 0.03 1.74 0.03 -XCU O53 W17 SING n 1.74 0.03 1.74 0.03 -XCU O54 W17 DOUB n 1.74 0.03 1.74 0.03 -XCU O55 W17 SING n 1.74 0.03 1.74 0.03 -XCU O55 W18 SING n 1.74 0.03 1.74 0.03 -XCU O56 W18 DOUB n 1.74 0.03 1.74 0.03 -XCU O57 W18 SING n 1.74 0.03 1.74 0.03 -XCU O57 W19 SING n 1.74 0.03 1.74 0.03 -XCU O58 W19 DOUB n 1.74 0.03 1.74 0.03 -XCU O59 W12 SING n 1.74 0.03 1.74 0.03 -XCU O59 W14 SING n 1.74 0.03 1.74 0.03 -XCU O59 W19 SING n 1.74 0.03 1.74 0.03 -XCU O60 W13 SING n 1.74 0.03 1.74 0.03 -XCU O60 W15 SING n 1.74 0.03 1.74 0.03 -XCU O60 W16 SING n 1.74 0.03 1.74 0.03 -XCU O61 W17 SING n 1.74 0.03 1.74 0.03 -XCU O61 W18 SING n 1.74 0.03 1.74 0.03 -XCU O62 W20 SING n 1.74 0.03 1.74 0.03 -XCU O62 W21 SING n 1.74 0.03 1.74 0.03 -XCU O62 W22 SING n 1.74 0.03 1.74 0.03 -XCU O63 W14 SING n 1.74 0.03 1.74 0.03 -XCU O63 W20 SING n 1.74 0.03 1.74 0.03 -XCU O64 W15 SING n 1.74 0.03 1.74 0.03 -XCU O64 W20 SING n 1.74 0.03 1.74 0.03 -XCU O65 W16 SING n 1.74 0.03 1.74 0.03 -XCU O65 W21 SING n 1.74 0.03 1.74 0.03 -XCU O66 W17 SING n 1.74 0.03 1.74 0.03 -XCU O66 W21 SING n 1.74 0.03 1.74 0.03 -XCU O67 W18 SING n 1.74 0.03 1.74 0.03 -XCU O67 W22 SING n 1.74 0.03 1.74 0.03 -XCU O68 W19 SING n 1.74 0.03 1.74 0.03 -XCU O68 W22 SING n 1.74 0.03 1.74 0.03 -XCU O69 W20 SING n 1.74 0.03 1.74 0.03 -XCU O69 W22 SING n 1.74 0.03 1.74 0.03 -XCU O70 W20 DOUB n 1.74 0.03 1.74 0.03 -XCU O71 W20 SING n 1.74 0.03 1.74 0.03 -XCU O71 W21 SING n 1.74 0.03 1.74 0.03 -XCU O72 W21 DOUB n 1.74 0.03 1.74 0.03 -XCU O73 W21 SING n 1.74 0.03 1.74 0.03 -XCU O73 W22 SING n 1.74 0.03 1.74 0.03 -XCU O74 W22 DOUB n 1.74 0.03 1.74 0.03 -XCU O75 W12 SING n 1.74 0.03 1.74 0.03 -XCU O75 CU1 SING n 2.08 0.22 2.08 0.22 -XCU O76 W13 SING n 1.74 0.03 1.74 0.03 -XCU O76 CU1 SING n 2.08 0.22 2.08 0.22 -XCU O77 W17 SING n 1.74 0.03 1.74 0.03 -XCU O77 CU1 SING n 2.08 0.22 2.08 0.22 -XCU O78 W18 SING n 1.74 0.03 1.74 0.03 -XCU O78 CU1 SING n 2.08 0.22 2.08 0.22 +XCU O40 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O41 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O42 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O43 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O43 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O44 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O44 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O45 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O45 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O46 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O46 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O47 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O47 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O48 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O49 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O50 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O51 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O52 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O53 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O54 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O55 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O56 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O57 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O57 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O58 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O59 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O59 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O60 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O60 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O61 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O62 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O62 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O62 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O63 W14 SINGLE n 1.74 0.03 1.74 0.03 +XCU O63 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O64 W15 SINGLE n 1.74 0.03 1.74 0.03 +XCU O64 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O65 W16 SINGLE n 1.74 0.03 1.74 0.03 +XCU O65 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O66 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O66 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O67 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O67 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +XCU O68 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O69 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O70 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O71 W20 SINGLE n 1.74 0.03 1.74 0.03 +XCU O71 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O72 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O73 W21 SINGLE n 1.74 0.03 1.74 0.03 +XCU O73 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O74 W22 SINGLE n 1.74 0.03 1.74 0.03 +XCU O75 W12 SINGLE n 1.74 0.03 1.74 0.03 +XCU O75 CU1 SINGLE n 1.94 0.03 1.94 0.03 +XCU O76 W13 SINGLE n 1.74 0.03 1.74 0.03 +XCU O76 CU1 SINGLE n 1.94 0.03 1.94 0.03 +XCU O77 W17 SINGLE n 1.74 0.03 1.74 0.03 +XCU O77 CU1 SINGLE n 1.94 0.03 1.94 0.03 +XCU O78 W18 SINGLE n 1.74 0.03 1.74 0.03 +XCU O78 CU1 SINGLE n 1.94 0.03 1.94 0.03 XCU O59 P2 SINGLE n 1.538 0.0200 1.538 0.0200 XCU O60 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 XCU O61 P2 SINGLE n 1.538 0.0200 1.538 0.0200 @@ -211,16 +210,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +XCU W12 O41 W13 109.47 5.0 +XCU W12 O43 W14 109.47 5.0 +XCU W12 O46 W19 109.47 5.0 XCU W12 O59 P2 109.47 5.0 +XCU W12 O59 W14 109.47 5.0 +XCU W12 O59 W19 109.47 5.0 +XCU W12 O75 CU1 109.47 5.0 +XCU W13 O44 W15 109.47 5.0 +XCU W13 O45 W16 109.47 5.0 XCU W13 O60 P2 109.47 5.0 +XCU W13 O60 W15 109.47 5.0 +XCU W13 O60 W16 109.47 5.0 +XCU W13 O76 CU1 109.47 5.0 +XCU W14 O47 W19 109.47 5.0 +XCU W14 O49 W15 109.47 5.0 XCU W14 O59 P2 109.47 5.0 +XCU W14 O59 W19 109.47 5.0 +XCU W14 O63 W20 109.47 5.0 +XCU W15 O51 W16 109.47 5.0 XCU W15 O60 P2 109.47 5.0 +XCU W15 O60 W16 109.47 5.0 +XCU W15 O64 W20 109.47 5.0 +XCU W16 O53 W17 109.47 5.0 XCU W16 O60 P2 109.47 5.0 +XCU W16 O65 W21 109.47 5.0 +XCU W19 O57 W18 109.47 5.0 XCU W19 O59 P2 109.47 5.0 +XCU W19 O68 W22 109.47 5.0 +XCU W17 O55 W18 109.47 5.0 XCU W17 O61 P2 109.47 5.0 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W12 O46 89.68 7.0 +XCU O40 W12 O59 168.94 8.32 +XCU O40 W12 O75 89.68 7.0 +XCU O41 W12 O43 89.68 7.0 +XCU O41 W12 O46 168.94 8.32 +XCU O41 W12 O59 89.68 7.0 +XCU O41 W12 O75 89.68 7.0 +XCU O43 W12 O46 89.68 7.0 +XCU O43 W12 O59 89.68 7.0 +XCU O43 W12 O75 168.32 7.43 +XCU O46 W12 O59 89.68 7.0 +XCU O46 W12 O75 89.68 7.0 +XCU O59 W12 O75 89.68 7.0 +XCU O41 W13 O42 89.68 7.0 +XCU O41 W13 O44 89.68 7.0 +XCU O41 W13 O45 168.94 8.32 +XCU O41 W13 O60 89.68 7.0 +XCU O41 W13 O76 89.68 7.0 +XCU O42 W13 O44 89.68 7.0 +XCU O42 W13 O45 89.68 7.0 +XCU O42 W13 O60 168.94 8.32 +XCU O42 W13 O76 89.68 7.0 +XCU O44 W13 O45 89.68 7.0 +XCU O44 W13 O60 89.68 7.0 +XCU O44 W13 O76 168.32 7.43 +XCU O45 W13 O60 89.68 7.0 +XCU O45 W13 O76 89.68 7.0 +XCU O60 W13 O76 89.68 7.0 +XCU O43 W14 O47 89.68 7.0 +XCU O43 W14 O48 89.68 7.0 +XCU O43 W14 O49 89.68 7.0 +XCU O43 W14 O59 89.68 7.0 +XCU O43 W14 O63 168.94 8.32 +XCU O47 W14 O48 89.68 7.0 +XCU O47 W14 O49 168.94 8.32 +XCU O47 W14 O59 89.68 7.0 +XCU O47 W14 O63 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O53 W17 O54 89.68 7.0 +XCU O53 W17 O55 168.94 8.32 +XCU O53 W17 O61 89.68 7.0 +XCU O53 W17 O66 89.68 7.0 +XCU O53 W17 O77 89.68 7.0 +XCU O54 W17 O55 89.68 7.0 +XCU O54 W17 O61 168.94 8.32 +XCU O54 W17 O66 89.68 7.0 +XCU O54 W17 O77 89.68 7.0 +XCU O55 W17 O61 89.68 7.0 +XCU O55 W17 O66 89.68 7.0 +XCU O55 W17 O77 89.68 7.0 +XCU O61 W17 O66 89.68 7.0 +XCU O61 W17 O77 89.68 7.0 +XCU O66 W17 O77 168.32 7.43 +XCU O55 W18 O56 89.68 7.0 +XCU O55 W18 O57 168.94 8.32 +XCU O55 W18 O61 89.68 7.0 +XCU O55 W18 O67 89.68 7.0 +XCU O55 W18 O78 89.68 7.0 +XCU O56 W18 O57 89.68 7.0 +XCU O56 W18 O61 168.94 8.32 +XCU O56 W18 O67 89.68 7.0 +XCU O56 W18 O78 89.68 7.0 +XCU O57 W18 O61 89.68 7.0 +XCU O57 W18 O67 89.68 7.0 +XCU O57 W18 O78 89.68 7.0 +XCU O61 W18 O67 89.68 7.0 +XCU O61 W18 O78 89.68 7.0 +XCU O67 W18 O78 168.32 7.43 +XCU O46 W19 O47 89.68 7.0 +XCU O46 W19 O57 89.68 7.0 +XCU O46 W19 O58 89.68 7.0 +XCU O46 W19 O59 89.68 7.0 +XCU O46 W19 O68 168.94 8.32 +XCU O47 W19 O57 168.94 8.32 +XCU O47 W19 O58 89.68 7.0 +XCU O47 W19 O59 89.68 7.0 +XCU O47 W19 O68 89.68 7.0 +XCU O57 W19 O58 89.68 7.0 +XCU O57 W19 O59 89.68 7.0 +XCU O57 W19 O68 89.68 7.0 +XCU O58 W19 O59 168.32 7.43 +XCU O58 W19 O68 89.68 7.0 +XCU O59 W19 O68 89.68 7.0 +XCU O62 W20 O63 89.68 7.0 +XCU O62 W20 O64 89.68 7.0 +XCU O62 W20 O69 89.68 7.0 +XCU O62 W20 O70 168.94 8.32 +XCU O62 W20 O71 89.68 7.0 +XCU O63 W20 O64 89.68 7.0 +XCU O63 W20 O69 89.68 7.0 +XCU O63 W20 O70 89.68 7.0 +XCU O63 W20 O71 168.94 8.32 +XCU O64 W20 O69 168.32 7.43 +XCU O64 W20 O70 89.68 7.0 +XCU O64 W20 O71 89.68 7.0 +XCU O69 W20 O70 89.68 7.0 +XCU O69 W20 O71 89.68 7.0 +XCU O70 W20 O71 89.68 7.0 +XCU O62 W21 O65 89.68 7.0 +XCU O62 W21 O66 89.68 7.0 +XCU O62 W21 O71 89.68 7.0 +XCU O62 W21 O72 168.94 8.32 +XCU O62 W21 O73 89.68 7.0 +XCU O65 W21 O66 89.68 7.0 +XCU O65 W21 O71 89.68 7.0 +XCU O65 W21 O72 89.68 7.0 +XCU O65 W21 O73 168.94 8.32 +XCU O66 W21 O71 168.32 7.43 +XCU O66 W21 O72 89.68 7.0 +XCU O66 W21 O73 89.68 7.0 +XCU O71 W21 O72 89.68 7.0 +XCU O71 W21 O73 89.68 7.0 +XCU O72 W21 O73 89.68 7.0 +XCU O62 W22 O67 89.68 7.0 +XCU O62 W22 O68 89.68 7.0 +XCU O62 W22 O69 89.68 7.0 +XCU O62 W22 O73 89.68 7.0 +XCU O62 W22 O74 168.94 8.32 +XCU O67 W22 O68 89.68 7.0 +XCU O67 W22 O69 168.94 8.32 +XCU O67 W22 O73 89.68 7.0 +XCU O67 W22 O74 89.68 7.0 +XCU O68 W22 O69 89.68 7.0 +XCU O68 W22 O73 168.32 7.43 +XCU O68 W22 O74 89.68 7.0 +XCU O69 W22 O73 89.68 7.0 +XCU O69 W22 O74 89.68 7.0 +XCU O73 W22 O74 89.68 7.0 loop_ _chem_comp_chir.comp_id @@ -415,14 +448,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -XCU acedrg 290 "dictionary generator" -XCU acedrg_database 12 "data source" -XCU rdkit 2019.09.1 "Chemoinformatics tool" -XCU servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -XCU servalcat 0.4.62 'optimization tool' +XCU acedrg 311 'dictionary generator' +XCU 'acedrg_database' 12 'data source' +XCU rdkit 2019.09.1 'Chemoinformatics tool' +XCU servalcat 0.4.93 'optimization tool' +XCU metalCoord 0.1.63 'metal coordination analysis' diff --git a/x/XTX.cif b/x/XTX.cif new file mode 100644 index 0000000000..10a33b6452 --- /dev/null +++ b/x/XTX.cif @@ -0,0 +1,82 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +XTX XTX "tris($l^{3}-oxidanylidynemethyl)manganese" NON-POLYMER 6 6 . + +data_comp_XTX +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +XTX MN1 MN1 MN MN 6.00 10.245 8.309 -13.878 +XTX C1 C1 C C -2 10.774 6.644 -14.309 +XTX C2 C2 C C -2 11.370 8.985 -15.110 +XTX C3 C3 C C -2 8.944 8.216 -15.118 +XTX O1 O1 O O 0 11.133 5.515 -14.601 +XTX O2 O2 O O 0 12.133 9.444 -15.944 +XTX O3 O3 O O 0 8.062 8.153 -15.959 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +XTX C1 C(O) +XTX C2 C(O) +XTX C3 C(O) +XTX O1 O(C) +XTX O2 O(C) +XTX O3 O(C) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +XTX C2 MN1 SINGLE n 1.8 0.04 1.8 0.04 +XTX C1 MN1 SINGLE n 1.8 0.04 1.8 0.04 +XTX MN1 C3 SINGLE n 1.8 0.04 1.8 0.04 +XTX C2 O2 DOUBLE n 1.220 0.0200 1.220 0.0200 +XTX C1 O1 DOUBLE n 1.220 0.0200 1.220 0.0200 +XTX C3 O3 DOUBLE n 1.220 0.0200 1.220 0.0200 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +XTX MN1 C2 O2 180.00 5.0 +XTX MN1 C1 O1 180.00 5.0 +XTX MN1 C3 O3 180.00 5.0 +XTX C3 MN1 C1 90.0 5.0 +XTX C3 MN1 C2 90.0 5.0 +XTX C1 MN1 C2 90.0 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +XTX acedrg 311 'dictionary generator' +XTX 'acedrg_database' 12 'data source' +XTX rdkit 2019.09.1 'Chemoinformatics tool' +XTX servalcat 0.4.93 'optimization tool' +XTX metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YBT.cif b/y/YBT.cif index 939e2ecd29..de69195b6a 100644 --- a/y/YBT.cif +++ b/y/YBT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YBT YBT "BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YTTRIUM" NON-POLYMER 33 14 . data_comp_YBT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YBT Y1 Y1 Y Y 0.00 40.265 39.559 6.688 -YBT O1 O1 O OH1 0 41.124 40.758 5.345 -YBT O2 O2 O OH1 0 39.150 38.501 5.107 -YBT O3 O3 O OH1 0 38.232 43.057 3.317 -YBT O4 O4 O OH1 0 38.072 39.614 8.054 -YBT O5 O5 O OH1 0 40.735 41.817 7.665 -YBT N1 N1 N N30 0 38.384 41.323 5.842 -YBT C1 C1 C CT 0 38.825 40.895 4.436 -YBT C2 C2 C CH2 0 40.352 41.077 4.200 -YBT C3 C3 C CH2 0 38.595 39.385 4.130 -YBT C4 C4 C CH2 0 38.097 41.639 3.280 -YBT C5 C5 C CH2 0 36.993 40.982 6.291 -YBT C6 C6 C CH2 0 36.899 39.835 7.287 -YBT C7 C7 C CH2 0 38.839 42.658 6.351 -YBT C8 C8 C CH2 0 39.561 42.615 7.688 -YBT HO1 HO1 H H 0 41.928 40.595 5.135 -YBT HO2 HO2 H H 0 38.527 38.146 5.550 -YBT HO3 HO3 H H 0 37.814 43.390 2.662 -YBT HO4 HO4 H H 0 38.108 40.162 8.694 -YBT HO5 HO5 H H 0 41.349 42.214 7.235 -YBT H21 H21 H H 0 40.653 40.518 3.447 -YBT H22 H22 H H 0 40.538 42.013 3.956 -YBT H31 H31 H H 0 37.626 39.212 4.076 -YBT H32 H32 H H 0 38.974 39.155 3.249 -YBT H41 H41 H H 0 38.443 41.319 2.413 -YBT H42 H42 H H 0 37.137 41.420 3.311 -YBT H51 H51 H H 0 36.445 40.753 5.514 -YBT H52 H52 H H 0 36.577 41.767 6.705 -YBT H61 H61 H H 0 36.155 40.012 7.900 -YBT H62 H62 H H 0 36.685 39.012 6.799 -YBT H71 H71 H H 0 38.068 43.257 6.441 -YBT H72 H72 H H 0 39.437 43.075 5.703 -YBT H81 H81 H H 0 39.805 43.528 7.946 -YBT H82 H82 H H 0 38.952 42.269 8.372 +YBT Y1 Y1 Y Y 0.00 39.692 39.989 6.734 +YBT O1 O1 O OH1 0 40.787 39.589 4.897 +YBT O2 O2 O OH1 0 38.255 38.486 5.828 +YBT O3 O3 O OH1 0 38.332 42.368 2.713 +YBT O4 O4 O OH1 0 38.293 40.597 8.355 +YBT O5 O5 O OH1 0 41.051 41.696 7.202 +YBT N1 N1 N N30 1 38.534 41.424 5.641 +YBT C1 C1 C CT 0 38.515 40.524 4.397 +YBT C2 C2 C CH2 0 39.931 40.122 3.882 +YBT C3 C3 C CH2 0 37.814 39.153 4.640 +YBT C4 C4 C CH2 0 37.771 41.144 3.179 +YBT C5 C5 C CH2 0 37.241 41.677 6.365 +YBT C6 C6 C CH2 0 37.084 40.979 7.717 +YBT C7 C7 C CH2 0 39.409 42.643 5.629 +YBT C8 C8 C CH2 0 40.272 42.837 6.875 +YBT HO1 HO1 H H 0 40.774 38.743 4.865 +YBT HO2 HO2 H H 0 37.629 38.460 6.391 +YBT HO3 HO3 H H 0 37.879 42.645 2.054 +YBT HO4 HO4 H H 0 38.612 41.260 8.768 +YBT HO5 HO5 H H 0 41.710 41.641 6.672 +YBT H21 H21 H H 0 39.847 39.454 3.161 +YBT H22 H22 H H 0 40.375 40.907 3.487 +YBT H31 H31 H H 0 36.840 39.295 4.710 +YBT H32 H32 H H 0 37.960 38.555 3.870 +YBT H41 H41 H H 0 37.770 40.499 2.432 +YBT H42 H42 H H 0 36.831 41.308 3.426 +YBT H51 H51 H H 0 36.491 41.403 5.799 +YBT H52 H52 H H 0 37.134 42.639 6.519 +YBT H61 H61 H H 0 36.593 41.576 8.319 +YBT H62 H62 H H 0 36.533 40.178 7.593 +YBT H71 H71 H H 0 38.853 43.444 5.516 +YBT H72 H72 H H 0 40.006 42.616 4.860 +YBT H81 H81 H H 0 40.871 43.599 6.731 +YBT H82 H82 H H 0 39.693 43.056 7.634 loop_ _chem_comp_tree.comp_id @@ -149,11 +148,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YBT Y1 O1 SING n 2.56 0.2 2.56 0.2 -YBT Y1 O2 SING n 2.56 0.2 2.56 0.2 -YBT Y1 O4 SING n 2.56 0.2 2.56 0.2 -YBT Y1 O5 SING n 2.56 0.2 2.56 0.2 -YBT Y1 N1 SING n 2.61 0.2 2.61 0.2 +YBT Y1 O1 SINGLE n 2.35 0.08 2.35 0.08 +YBT Y1 O2 SINGLE n 2.35 0.08 2.35 0.08 +YBT Y1 O4 SINGLE n 2.35 0.08 2.35 0.08 +YBT Y1 O5 SINGLE n 2.35 0.08 2.35 0.08 +YBT Y1 N1 SINGLE n 2.41 0.08 2.41 0.08 YBT O1 C2 SINGLE n 1.419 0.0200 1.419 0.0200 YBT O2 C3 SINGLE n 1.419 0.0200 1.419 0.0200 YBT O3 C4 SINGLE n 1.419 0.0200 1.419 0.0200 @@ -202,6 +201,9 @@ YBT Y1 O4 C6 109.47 5.0 YBT Y1 O4 HO4 109.47 5.0 YBT Y1 O5 C8 109.47 5.0 YBT Y1 O5 HO5 109.47 5.0 +YBT Y1 N1 C1 109.47 5.0 +YBT Y1 N1 C5 109.47 5.0 +YBT Y1 N1 C7 109.47 5.0 YBT C2 O1 HO1 108.970 3.00 YBT C3 O2 HO2 108.970 3.00 YBT C4 O3 HO3 108.970 3.00 @@ -258,6 +260,16 @@ YBT O5 C8 H82 109.382 1.50 YBT C7 C8 H81 109.482 1.50 YBT C7 C8 H82 109.482 1.50 YBT H81 C8 H82 108.068 1.50 +YBT O1 Y1 O2 90.0 5.0 +YBT O1 Y1 O4 180.0 5.0 +YBT O1 Y1 O5 90.0 5.0 +YBT O1 Y1 N1 90.0 5.0 +YBT O2 Y1 O4 90.0 5.0 +YBT O2 Y1 O5 180.0 5.0 +YBT O2 Y1 N1 90.0 5.0 +YBT O4 Y1 O5 90.0 5.0 +YBT O4 Y1 N1 90.0 5.0 +YBT O5 Y1 N1 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -270,18 +282,18 @@ _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period YBT sp3_sp3_1 C1 C2 O1 HO1 180.000 10.0 3 -YBT sp3_sp3_61 N1 C5 C6 O4 180.000 10.0 3 -YBT sp3_sp3_70 N1 C7 C8 O5 180.000 10.0 3 +YBT sp3_sp3_2 N1 C5 C6 O4 180.000 10.0 3 +YBT sp3_sp3_3 N1 C7 C8 O5 180.000 10.0 3 YBT sp3_sp3_4 C1 C3 O2 HO2 180.000 10.0 3 -YBT sp3_sp3_7 C1 C4 O3 HO3 180.000 10.0 3 -YBT sp3_sp3_10 C5 C6 O4 HO4 180.000 10.0 3 -YBT sp3_sp3_13 C7 C8 O5 HO5 180.000 10.0 3 -YBT sp3_sp3_22 C6 C5 N1 C1 180.000 10.0 3 -YBT sp3_sp3_29 C8 C7 N1 C1 -60.000 10.0 3 -YBT sp3_sp3_19 C2 C1 N1 C5 180.000 10.0 3 -YBT sp3_sp3_34 N1 C1 C2 O1 180.000 10.0 3 -YBT sp3_sp3_46 N1 C1 C3 O2 60.000 10.0 3 -YBT sp3_sp3_52 N1 C1 C4 O3 180.000 10.0 3 +YBT sp3_sp3_5 C1 C4 O3 HO3 180.000 10.0 3 +YBT sp3_sp3_6 C5 C6 O4 HO4 180.000 10.0 3 +YBT sp3_sp3_7 C7 C8 O5 HO5 180.000 10.0 3 +YBT sp3_sp3_8 C6 C5 N1 C1 180.000 10.0 3 +YBT sp3_sp3_9 C8 C7 N1 C1 -60.000 10.0 3 +YBT sp3_sp3_10 C2 C1 N1 C5 180.000 10.0 3 +YBT sp3_sp3_11 N1 C1 C2 O1 180.000 10.0 3 +YBT sp3_sp3_12 N1 C1 C3 O2 60.000 10.0 3 +YBT sp3_sp3_13 N1 C1 C4 O3 180.000 10.0 3 loop_ _chem_comp_chir.comp_id @@ -299,14 +311,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YBT acedrg 290 "dictionary generator" -YBT acedrg_database 12 "data source" -YBT rdkit 2019.09.1 "Chemoinformatics tool" -YBT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YBT servalcat 0.4.62 'optimization tool' +YBT acedrg 311 'dictionary generator' +YBT 'acedrg_database' 12 'data source' +YBT rdkit 2019.09.1 'Chemoinformatics tool' +YBT servalcat 0.4.93 'optimization tool' +YBT metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YJT.cif b/y/YJT.cif index 6ef5fa1922..c06ceb4555 100644 --- a/y/YJT.cif +++ b/y/YJT.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YJT YJT . NON-POLYMER 35 23 . data_comp_YJT - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,43 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YJT RU1 RU1 RU RU 3.00 -25.103 1.077 6.081 -YJT RU2 RU2 RU RU 3.00 -24.677 -0.492 7.830 -YJT C2 C2 C CR6 0 -26.847 2.973 6.357 -YJT C4 C4 C CR16 0 -27.181 5.292 5.780 -YJT O4 O4 O O -1 -22.758 0.029 8.024 -YJT C5 C5 C CR6 0 -28.295 4.924 5.081 -YJT C6 C6 C CR16 0 -28.720 3.629 4.988 -YJT N2 N2 N N -1 -25.159 0.697 8.838 -YJT C3 C3 C CR16 0 -26.447 4.314 6.421 -YJT O3 O3 O O -1 -23.635 2.429 6.307 -YJT C1 C1 C CH2 0 -26.124 1.752 8.456 -YJT O1 O1 O OC -1 -26.498 -0.291 5.567 -YJT F1 F1 F F 0 -29.015 5.891 4.450 -YJT F2 F2 F F 0 -23.965 -0.614 14.039 -YJT O2 O2 O OC -1 -26.544 -1.167 7.616 -YJT N1 N1 N N -1 -26.120 1.971 6.993 -YJT C7 C7 C CR16 0 -27.993 2.644 5.628 -YJT C14 C14 C C 0 -27.002 -1.095 6.426 -YJT C11 C11 C CR6 0 -24.259 -0.286 12.751 -YJT C8 C8 C CR6 0 -24.855 0.376 10.156 -YJT C10 C10 C CR16 0 -23.691 0.836 12.219 -YJT C9 C9 C CR16 0 -23.985 1.172 10.912 -YJT C12 C12 C CR16 0 -25.108 -1.093 12.050 -YJT C13 C13 C CR16 0 -25.410 -0.764 10.743 -YJT O7 O7 O O 0 -27.986 -1.837 6.088 -YJT H1 H1 H H 0 -26.918 6.194 5.822 -YJT H2 H2 H H 0 -22.682 0.860 8.250 -YJT H3 H3 H H 0 -29.493 3.412 4.498 -YJT H4 H4 H H 0 -25.678 4.549 6.907 -YJT H5 H5 H H 0 -23.799 3.003 6.933 -YJT H6 H6 H H 0 -27.025 1.490 8.744 -YJT H7 H7 H H 0 -25.889 2.589 8.911 -YJT H8 H8 H H 0 -28.271 1.748 5.574 -YJT H9 H9 H H 0 -23.109 1.369 12.731 -YJT H10 H10 H H 0 -23.604 1.941 10.529 -YJT H11 H11 H H 0 -25.482 -1.859 12.450 -YJT H12 H12 H H 0 -25.993 -1.309 10.246 +YJT RU1 RU1 RU RU 3.00 -25.614 0.200 5.547 +YJT RU2 RU2 RU RU 3.00 -25.592 -0.943 7.637 +YJT C2 C2 C CR6 0 -26.736 2.966 6.340 +YJT C4 C4 C CR16 0 -28.110 4.953 6.542 +YJT O4 O4 O O -1 -23.600 -1.569 7.503 +YJT C5 C5 C CR6 0 -28.580 4.717 5.282 +YJT C6 C6 C CR16 0 -28.179 3.653 4.528 +YJT N2 N2 N N -1 -25.023 0.722 8.751 +YJT C3 C3 C CR16 0 -27.189 4.078 7.083 +YJT O3 O3 O O -1 -23.572 0.646 5.422 +YJT C1 C1 C CH2 0 -24.924 1.980 7.972 +YJT O1 O1 O OC -1 -27.730 -0.373 5.584 +YJT F1 F1 F F 0 -29.488 5.583 4.755 +YJT F2 F2 F F 0 -23.650 -0.573 13.935 +YJT O2 O2 O OC -1 -27.530 -0.334 7.784 +YJT N1 N1 N N -1 -25.810 1.996 6.776 +YJT C7 C7 C CR16 0 -27.260 2.769 5.058 +YJT C14 C14 C C 0 -28.135 -0.740 6.738 +YJT C11 C11 C CR6 0 -23.976 -0.225 12.660 +YJT C8 C8 C CR6 0 -24.636 0.470 10.079 +YJT C10 C10 C CR16 0 -23.653 1.026 12.223 +YJT C9 C9 C CR16 0 -23.983 1.386 10.932 +YJT C12 C12 C CR16 0 -24.612 -1.144 11.877 +YJT C13 C13 C CR16 0 -24.947 -0.799 10.582 +YJT O7 O7 O O 0 -29.145 -1.514 6.844 +YJT H1 H1 H H 0 -28.408 5.698 7.033 +YJT H2 H2 H H 0 -23.572 -2.435 7.464 +YJT H3 H3 H H 0 -28.525 3.522 3.663 +YJT H4 H4 H H 0 -26.858 4.232 7.948 +YJT H5 H5 H H 0 -23.470 1.490 5.256 +YJT H6 H6 H H 0 -25.147 2.735 8.555 +YJT H7 H7 H H 0 -23.995 2.103 7.681 +YJT H8 H8 H H 0 -26.974 2.033 4.548 +YJT H9 H9 H H 0 -23.214 1.634 12.792 +YJT H10 H10 H H 0 -23.762 2.245 10.620 +YJT H11 H11 H H 0 -24.820 -1.998 12.212 +YJT H12 H12 H H 0 -25.385 -1.422 10.032 loop_ _chem_comp_acedrg.comp_id @@ -109,12 +108,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YJT O3 RU1 SING n 1.99 0.05 1.99 0.05 -YJT RU1 O1 SING n 1.99 0.05 1.99 0.05 -YJT RU1 N1 SING n 1.6 0.05 1.6 0.05 -YJT O4 RU2 SING n 1.99 0.05 1.99 0.05 -YJT RU2 O2 SING n 1.99 0.05 1.99 0.05 -YJT RU2 N2 SING n 1.6 0.05 1.6 0.05 +YJT O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +YJT RU1 O1 SINGLE n 2.09 0.1 2.09 0.1 +YJT RU1 N1 SINGLE n 2.09 0.09 2.09 0.09 +YJT O4 RU2 SINGLE n 2.09 0.1 2.09 0.1 +YJT RU2 O2 SINGLE n 2.09 0.1 2.09 0.1 +YJT RU2 N2 SINGLE n 2.09 0.09 2.09 0.09 YJT C6 C7 DOUBLE y 1.381 0.0104 1.381 0.0104 YJT C5 C6 SINGLE y 1.366 0.0127 1.366 0.0127 YJT C5 F1 SINGLE n 1.361 0.0124 1.361 0.0124 @@ -156,63 +155,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YJT RU1 O3 H5 109.47 5.0 -YJT RU1 O1 C14 109.47 5.0 -YJT RU2 O4 H2 109.47 5.0 -YJT RU2 O2 C14 109.47 5.0 -YJT C7 C2 N1 120.443 3.00 -YJT C7 C2 C3 119.113 1.62 -YJT N1 C2 C3 120.443 3.00 -YJT C5 C4 C3 118.715 1.50 -YJT C5 C4 H1 120.679 1.50 -YJT C3 C4 H1 120.607 1.50 -YJT C6 C5 F1 118.496 1.50 -YJT C6 C5 C4 123.007 1.50 -YJT F1 C5 C4 118.496 1.50 -YJT C7 C6 C5 118.715 1.50 -YJT C7 C6 H3 120.607 1.50 -YJT C5 C6 H3 120.679 1.50 -YJT C1 N2 C8 121.881 3.00 -YJT C2 C3 C4 120.225 1.50 -YJT C2 C3 H4 119.814 1.50 -YJT C4 C3 H4 119.961 1.50 -YJT N1 C1 N2 111.808 3.00 -YJT N1 C1 H6 109.454 1.50 -YJT N1 C1 H7 109.454 1.50 -YJT N2 C1 H6 109.454 1.50 -YJT N2 C1 H7 109.454 1.50 -YJT H6 C1 H7 108.281 2.24 -YJT C2 N1 C1 121.881 3.00 -YJT C6 C7 C2 120.225 1.50 -YJT C6 C7 H8 119.961 1.50 -YJT C2 C7 H8 119.814 1.50 -YJT O1 C14 O7 120.000 2.46 -YJT O1 C14 O2 120.000 2.46 -YJT O7 C14 O2 120.000 2.46 -YJT C10 C11 C12 123.007 1.50 -YJT C10 C11 F2 118.496 1.50 -YJT C12 C11 F2 118.496 1.50 -YJT N2 C8 C9 120.443 3.00 -YJT N2 C8 C13 120.443 3.00 -YJT C9 C8 C13 119.113 1.62 -YJT C9 C10 C11 118.715 1.50 -YJT C9 C10 H9 120.607 1.50 -YJT C11 C10 H9 120.679 1.50 -YJT C8 C9 C10 120.225 1.50 -YJT C8 C9 H10 119.814 1.50 -YJT C10 C9 H10 119.961 1.50 -YJT C13 C12 C11 118.715 1.50 -YJT C13 C12 H11 120.607 1.50 -YJT C11 C12 H11 120.679 1.50 -YJT C8 C13 C12 120.225 1.50 -YJT C8 C13 H12 119.814 1.50 -YJT C12 C13 H12 119.961 1.50 -YJT O3 RU1 O1 180.0 5.0 -YJT O3 RU1 N1 90.0 5.0 -YJT O1 RU1 N1 90.0 5.0 -YJT O4 RU2 O2 180.0 5.0 -YJT O4 RU2 N2 90.0 5.0 -YJT O2 RU2 N2 90.0 5.0 +YJT RU1 O3 H5 109.47 5.0 +YJT RU1 O1 C14 109.47 5.0 +YJT RU1 N1 C2 119.0595 5.0 +YJT RU1 N1 C1 119.0595 5.0 +YJT RU2 O4 H2 109.47 5.0 +YJT RU2 O2 C14 109.47 5.0 +YJT RU2 N2 C1 119.0595 5.0 +YJT RU2 N2 C8 119.0595 5.0 +YJT C7 C2 N1 120.443 3.00 +YJT C7 C2 C3 119.113 1.62 +YJT N1 C2 C3 120.443 3.00 +YJT C5 C4 C3 118.715 1.50 +YJT C5 C4 H1 120.679 1.50 +YJT C3 C4 H1 120.607 1.50 +YJT C6 C5 F1 118.496 1.50 +YJT C6 C5 C4 123.007 1.50 +YJT F1 C5 C4 118.496 1.50 +YJT C7 C6 C5 118.715 1.50 +YJT C7 C6 H3 120.607 1.50 +YJT C5 C6 H3 120.679 1.50 +YJT C1 N2 C8 121.881 3.00 +YJT C2 C3 C4 120.225 1.50 +YJT C2 C3 H4 119.814 1.50 +YJT C4 C3 H4 119.961 1.50 +YJT N1 C1 N2 111.808 3.00 +YJT N1 C1 H6 109.454 1.50 +YJT N1 C1 H7 109.454 1.50 +YJT N2 C1 H6 109.454 1.50 +YJT N2 C1 H7 109.454 1.50 +YJT H6 C1 H7 108.281 2.24 +YJT C2 N1 C1 121.881 3.00 +YJT C6 C7 C2 120.225 1.50 +YJT C6 C7 H8 119.961 1.50 +YJT C2 C7 H8 119.814 1.50 +YJT O1 C14 O7 120.000 2.46 +YJT O1 C14 O2 120.000 2.46 +YJT O7 C14 O2 120.000 2.46 +YJT C10 C11 C12 123.007 1.50 +YJT C10 C11 F2 118.496 1.50 +YJT C12 C11 F2 118.496 1.50 +YJT N2 C8 C9 120.443 3.00 +YJT N2 C8 C13 120.443 3.00 +YJT C9 C8 C13 119.113 1.62 +YJT C9 C10 C11 118.715 1.50 +YJT C9 C10 H9 120.607 1.50 +YJT C11 C10 H9 120.679 1.50 +YJT C8 C9 C10 120.225 1.50 +YJT C8 C9 H10 119.814 1.50 +YJT C10 C9 H10 119.961 1.50 +YJT C13 C12 C11 118.715 1.50 +YJT C13 C12 H11 120.607 1.50 +YJT C11 C12 H11 120.679 1.50 +YJT C8 C13 C12 120.225 1.50 +YJT C8 C13 H12 119.814 1.50 +YJT C12 C13 H12 119.961 1.50 +YJT O3 RU1 O1 180.0 5.0 +YJT O3 RU1 N1 90.0 5.0 +YJT O1 RU1 N1 90.0 5.0 +YJT O4 RU2 O2 180.0 5.0 +YJT O4 RU2 N2 90.0 5.0 +YJT O2 RU2 N2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -224,40 +227,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YJT sp2_sp2_41 C7 C2 N1 C1 180.000 5.0 2 -YJT const_21 C3 C2 C7 C6 0.000 0.0 1 -YJT const_24 N1 C2 C7 H8 0.000 0.0 1 -YJT const_43 C7 C2 C3 C4 0.000 0.0 1 -YJT const_46 N1 C2 C3 H4 0.000 0.0 1 -YJT const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -YJT const_sp2_sp2_4 H9 C10 C11 F2 0.000 0.0 1 -YJT const_49 C10 C11 C12 C13 0.000 0.0 1 -YJT const_52 F2 C11 C12 H11 0.000 0.0 1 -YJT const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 -YJT const_12 N2 C8 C9 H10 0.000 0.0 1 -YJT const_13 C12 C13 C8 C9 0.000 0.0 1 -YJT const_16 H12 C13 C8 N2 0.000 0.0 1 -YJT const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -YJT const_sp2_sp2_8 H9 C10 C9 H10 0.000 0.0 1 -YJT const_33 C3 C4 C5 C6 0.000 0.0 1 -YJT const_36 H1 C4 C5 F1 0.000 0.0 1 -YJT const_37 C2 C3 C4 C5 0.000 0.0 1 -YJT const_40 H4 C3 C4 H1 0.000 0.0 1 -YJT const_17 C11 C12 C13 C8 0.000 0.0 1 -YJT const_20 H11 C12 C13 H12 0.000 0.0 1 -YJT const_29 C4 C5 C6 C7 0.000 0.0 1 -YJT const_32 F1 C5 C6 H3 0.000 0.0 1 -YJT const_25 C5 C6 C7 C2 0.000 0.0 1 -YJT const_28 H3 C6 C7 H8 0.000 0.0 1 -YJT sp2_sp2_47 C9 C8 N2 C1 180.000 5.0 2 -YJT sp2_sp3_5 C8 N2 C1 N1 120.000 20.0 6 -YJT sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 +YJT sp2_sp2_1 C7 C2 N1 C1 180.000 5.0 2 +YJT const_0 N1 C2 C7 C6 180.000 0.0 1 +YJT const_1 N1 C2 C3 C4 180.000 0.0 1 +YJT const_2 C9 C10 C11 F2 180.000 0.0 1 +YJT const_3 F2 C11 C12 C13 180.000 0.0 1 +YJT const_4 N2 C8 C9 C10 180.000 0.0 1 +YJT const_5 C12 C13 C8 N2 180.000 0.0 1 +YJT const_6 C11 C10 C9 C8 0.000 0.0 1 +YJT const_7 C3 C4 C5 F1 180.000 0.0 1 +YJT const_8 C2 C3 C4 C5 0.000 0.0 1 +YJT const_9 C11 C12 C13 C8 0.000 0.0 1 +YJT const_10 F1 C5 C6 C7 180.000 0.0 1 +YJT const_11 C5 C6 C7 C2 0.000 0.0 1 +YJT sp2_sp2_2 C9 C8 N2 C1 180.000 5.0 2 +YJT sp2_sp3_1 C8 N2 C1 N1 120.000 20.0 6 +YJT sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YJT plan-4 RU1 0.060 +YJT plan-4 N1 0.060 +YJT plan-4 C2 0.060 +YJT plan-4 C1 0.060 +YJT plan-5 RU2 0.060 +YJT plan-5 N2 0.060 +YJT plan-5 C1 0.060 +YJT plan-5 C8 0.060 YJT plan-1 C2 0.020 YJT plan-1 C3 0.020 YJT plan-1 C4 0.020 @@ -310,14 +309,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YJT acedrg 289 "dictionary generator" -YJT acedrg_database 12 "data source" -YJT rdkit 2019.09.1 "Chemoinformatics tool" -YJT servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YJT servalcat 0.4.62 'optimization tool' +YJT acedrg 311 'dictionary generator' +YJT 'acedrg_database' 12 'data source' +YJT rdkit 2019.09.1 'Chemoinformatics tool' +YJT servalcat 0.4.93 'optimization tool' +YJT metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YMQ.cif b/y/YMQ.cif index 1e3f5f9624..a48a6117e6 100644 --- a/y/YMQ.cif +++ b/y/YMQ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YMQ YMQ . NON-POLYMER 51 27 . data_comp_YMQ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,59 +20,59 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YMQ RU1 RU1 RU RU 3.00 -39.884 -6.923 -20.646 -YMQ RU2 RU2 RU RU 3.00 -39.806 -8.270 -19.169 -YMQ C12 C12 C CR16 0 -40.206 -2.301 -21.320 -YMQ C22 C22 C CH3 0 -39.602 -10.011 -12.258 -YMQ C13 C13 C CR16 0 -39.881 -3.561 -20.857 -YMQ C23 C23 C CH3 0 -42.334 -0.401 -22.900 -YMQ C15 C15 C CR6 0 -39.791 -7.559 -16.631 -YMQ C16 C16 C CR16 0 -38.554 -7.856 -16.057 -YMQ C17 C17 C CR16 0 -38.463 -8.208 -14.724 -YMQ O1 O1 O OC -1 -41.846 -7.797 -20.967 -YMQ O2 O2 O OC -1 -41.700 -8.740 -18.863 -YMQ O3 O3 O OC -1 -39.083 -8.298 -22.061 -YMQ O4 O4 O OC -1 -39.727 -9.763 -20.477 -YMQ N2 N2 N N -1 -39.882 -7.201 -17.970 -YMQ N1 N1 N N -1 -40.514 -5.601 -19.695 -YMQ C1 C1 C CH1 0 -42.590 -8.238 -19.843 -YMQ C7 C7 C CH2 0 -39.791 -5.802 -18.425 -YMQ C3 C3 C CH1 0 -38.721 -9.510 -21.434 -YMQ C2 C2 C CH3 0 -43.599 -9.236 -20.215 -YMQ C20 C20 C CR16 0 -40.935 -7.632 -15.833 -YMQ C9 C9 C CR16 0 -42.101 -3.809 -19.974 -YMQ C10 C10 C CR16 0 -42.425 -2.549 -20.439 -YMQ C8 C8 C CR6 0 -40.825 -4.334 -20.172 -YMQ C11 C11 C CR6 0 -41.484 -1.795 -21.126 -YMQ O7 O7 O O 0 -41.805 -0.541 -21.579 -YMQ C4 C4 C CH3 0 -38.555 -10.615 -22.383 -YMQ C18 C18 C CR6 0 -39.608 -8.288 -13.944 -YMQ C19 C19 C CR16 0 -40.843 -7.986 -14.501 -YMQ O8 O8 O O 0 -39.516 -8.630 -12.619 -YMQ H1 H1 H H 0 -39.563 -1.790 -21.782 -YMQ H2 H2 H H 0 -40.458 -10.368 -12.546 -YMQ H3 H3 H H 0 -39.523 -10.099 -11.294 -YMQ H4 H4 H H 0 -38.885 -10.503 -12.689 -YMQ H5 H5 H H 0 -39.014 -3.901 -20.998 -YMQ H6 H6 H H 0 -41.686 -0.730 -23.544 -YMQ H7 H7 H H 0 -42.520 0.536 -23.077 -YMQ H8 H8 H H 0 -43.155 -0.914 -22.975 -YMQ H9 H9 H H 0 -37.774 -7.810 -16.582 -YMQ H10 H10 H H 0 -37.623 -8.408 -14.348 -YMQ H11 H11 H H 0 -43.054 -7.471 -19.465 -YMQ H12 H12 H H 0 -40.170 -5.211 -17.739 -YMQ H13 H13 H H 0 -38.848 -5.561 -18.547 -YMQ H14 H14 H H 0 -37.877 -9.377 -20.969 -YMQ H15 H15 H H 0 -43.163 -9.985 -20.652 -YMQ H16 H16 H H 0 -44.243 -8.834 -20.822 -YMQ H17 H17 H H 0 -44.055 -9.546 -19.416 -YMQ H18 H18 H H 0 -41.777 -7.435 -16.208 -YMQ H19 H19 H H 0 -42.748 -4.318 -19.515 -YMQ H20 H20 H H 0 -43.292 -2.207 -20.301 -YMQ H21 H21 H H 0 -37.897 -10.369 -23.053 -YMQ H22 H22 H H 0 -39.404 -10.802 -22.814 -YMQ H23 H23 H H 0 -38.251 -11.405 -21.905 -YMQ H24 H24 H H 0 -41.622 -8.034 -13.974 +YMQ RU1 RU1 RU RU 3.00 -40.280 -7.464 -21.276 +YMQ RU2 RU2 RU RU 3.00 -39.543 -8.940 -19.475 +YMQ C12 C12 C CR16 0 -41.132 -2.204 -20.189 +YMQ C22 C22 C CH3 0 -39.914 -9.476 -12.058 +YMQ C13 C13 C CR16 0 -40.436 -3.315 -19.758 +YMQ C23 C23 C CH3 0 -42.786 0.030 -21.371 +YMQ C15 C15 C CR6 0 -39.366 -7.473 -16.802 +YMQ C16 C16 C CR16 0 -39.610 -8.785 -16.394 +YMQ C17 C17 C CR16 0 -39.727 -9.107 -15.055 +YMQ O1 O1 O OC -1 -42.286 -7.788 -20.624 +YMQ O2 O2 O OC -1 -41.599 -9.195 -18.974 +YMQ O3 O3 O OC -1 -40.448 -9.190 -22.455 +YMQ O4 O4 O OC -1 -39.714 -10.549 -20.792 +YMQ N2 N2 N N -1 -39.267 -7.268 -18.192 +YMQ N1 N1 N N -1 -39.976 -5.769 -20.015 +YMQ C1 C1 C CH1 0 -42.375 -8.041 -19.236 +YMQ C7 C7 C CH2 0 -38.953 -6.044 -18.973 +YMQ C3 C3 C CH1 0 -39.412 -10.086 -22.095 +YMQ C2 C2 C CH3 0 -43.762 -8.191 -18.786 +YMQ C20 C20 C CR16 0 -39.249 -6.487 -15.807 +YMQ C9 C9 C CR16 0 -41.539 -4.652 -21.417 +YMQ C10 C10 C CR16 0 -42.233 -3.538 -21.847 +YMQ C8 C8 C CR6 0 -40.627 -4.570 -20.365 +YMQ C11 C11 C CR6 0 -42.040 -2.305 -21.243 +YMQ O7 O7 O O 0 -42.825 -1.330 -21.817 +YMQ C4 C4 C CH3 0 -39.239 -11.177 -23.059 +YMQ C18 C18 C CR6 0 -39.608 -8.118 -14.079 +YMQ C19 C19 C CR16 0 -39.367 -6.811 -14.470 +YMQ O8 O8 O O 0 -39.689 -8.221 -12.708 +YMQ H1 H1 H H 0 -40.985 -1.377 -19.763 +YMQ H2 H2 H H 0 -40.763 -9.846 -12.352 +YMQ H3 H3 H H 0 -39.936 -9.342 -11.096 +YMQ H4 H4 H H 0 -39.197 -10.091 -12.282 +YMQ H5 H5 H H 0 -39.828 -3.228 -19.046 +YMQ H6 H6 H H 0 -43.043 0.072 -20.435 +YMQ H7 H7 H H 0 -43.403 0.560 -21.900 +YMQ H8 H8 H H 0 -41.886 0.380 -21.477 +YMQ H9 H9 H H 0 -39.693 -9.462 -17.042 +YMQ H10 H10 H H 0 -39.891 -10.001 -14.812 +YMQ H11 H11 H H 0 -41.983 -7.288 -18.760 +YMQ H12 H12 H H 0 -38.884 -5.278 -18.370 +YMQ H13 H13 H H 0 -38.079 -6.156 -19.405 +YMQ H14 H14 H H 0 -38.578 -9.586 -22.054 +YMQ H15 H15 H H 0 -44.174 -8.935 -19.254 +YMQ H16 H16 H H 0 -44.253 -7.375 -18.977 +YMQ H17 H17 H H 0 -43.774 -8.362 -17.830 +YMQ H18 H18 H H 0 -39.086 -5.593 -16.050 +YMQ H19 H19 H H 0 -41.682 -5.480 -21.842 +YMQ H20 H20 H H 0 -42.844 -3.617 -22.559 +YMQ H21 H21 H H 0 -39.020 -10.806 -23.929 +YMQ H22 H22 H H 0 -40.063 -11.686 -23.121 +YMQ H23 H23 H H 0 -38.519 -11.757 -22.762 +YMQ H24 H24 H H 0 -39.284 -6.137 -13.818 loop_ _chem_comp_acedrg.comp_id @@ -141,14 +140,12 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YMQ O3 RU1 SING n 2.1 0.1 2.1 0.1 -YMQ O1 RU1 SING n 2.1 0.1 2.1 0.1 -YMQ RU1 N1 SING n 1.74 0.04 1.74 0.04 -YMQ RU1 RU2 SING n 2.0 0.01 2.0 0.01 -YMQ RU1 RU2 SING n 2.0 0.01 2.0 0.01 -YMQ O4 RU2 SING n 1.99 0.05 1.99 0.05 -YMQ O2 RU2 SING n 1.99 0.05 1.99 0.05 -YMQ RU2 N2 SING n 1.6 0.05 1.6 0.05 +YMQ O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +YMQ O1 RU1 SINGLE n 2.09 0.1 2.09 0.1 +YMQ RU1 N1 SINGLE n 2.09 0.09 2.09 0.09 +YMQ O4 RU2 SINGLE n 2.09 0.1 2.09 0.1 +YMQ O2 RU2 SINGLE n 2.09 0.1 2.09 0.1 +YMQ RU2 N2 SINGLE n 2.09 0.09 2.09 0.09 YMQ C3 C4 SINGLE n 1.467 0.0200 1.467 0.0200 YMQ O3 C3 SINGLE n 1.416 0.0200 1.416 0.0200 YMQ O4 C3 SINGLE n 1.416 0.0200 1.416 0.0200 @@ -207,98 +204,102 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YMQ RU1 O3 C3 109.47 5.0 -YMQ RU1 O1 C1 109.47 5.0 -YMQ RU2 O4 C3 109.47 5.0 -YMQ RU2 O2 C1 109.47 5.0 -YMQ C11 C12 C13 119.963 1.50 -YMQ C11 C12 H1 120.061 1.50 -YMQ C13 C12 H1 119.975 1.50 -YMQ O8 C22 H2 109.437 1.50 -YMQ O8 C22 H3 109.437 1.50 -YMQ O8 C22 H4 109.437 1.50 -YMQ H2 C22 H3 109.501 1.55 -YMQ H2 C22 H4 109.501 1.55 -YMQ H3 C22 H4 109.501 1.55 -YMQ C8 C13 C12 120.605 1.50 -YMQ C8 C13 H5 119.619 1.50 -YMQ C12 C13 H5 119.775 1.50 -YMQ O7 C23 H6 109.437 1.50 -YMQ O7 C23 H7 109.437 1.50 -YMQ O7 C23 H8 109.437 1.50 -YMQ H6 C23 H7 109.501 1.55 -YMQ H6 C23 H8 109.501 1.55 -YMQ H7 C23 H8 109.501 1.55 -YMQ N2 C15 C16 120.500 3.00 -YMQ N2 C15 C20 120.500 3.00 -YMQ C16 C15 C20 119.000 1.62 -YMQ C15 C16 C17 120.605 1.50 -YMQ C15 C16 H9 119.619 1.50 -YMQ C17 C16 H9 119.775 1.50 -YMQ C16 C17 C18 119.963 1.50 -YMQ C16 C17 H10 119.975 1.50 -YMQ C18 C17 H10 120.061 1.50 -YMQ C7 N2 C15 121.881 3.00 -YMQ C8 N1 C7 121.881 3.00 -YMQ O1 C1 C2 113.213 3.00 -YMQ O1 C1 O2 107.236 3.00 -YMQ O1 C1 H11 109.287 3.00 -YMQ C2 C1 O2 113.213 3.00 -YMQ C2 C1 H11 109.125 3.00 -YMQ O2 C1 H11 109.287 3.00 -YMQ N1 C7 N2 111.808 3.00 -YMQ N1 C7 H12 109.454 1.50 -YMQ N1 C7 H13 109.454 1.50 -YMQ N2 C7 H12 109.454 1.50 -YMQ N2 C7 H13 109.454 1.50 -YMQ H12 C7 H13 108.281 2.24 -YMQ C4 C3 O3 113.213 3.00 -YMQ C4 C3 O4 113.213 3.00 -YMQ C4 C3 H14 109.125 3.00 -YMQ O3 C3 O4 107.236 3.00 -YMQ O3 C3 H14 109.287 3.00 -YMQ O4 C3 H14 109.287 3.00 -YMQ C1 C2 H15 109.125 3.00 -YMQ C1 C2 H16 109.125 3.00 -YMQ C1 C2 H17 109.125 3.00 -YMQ H15 C2 H16 109.512 1.50 -YMQ H15 C2 H17 109.512 1.50 -YMQ H16 C2 H17 109.512 1.50 -YMQ C15 C20 C19 120.605 1.50 -YMQ C15 C20 H18 119.619 1.50 -YMQ C19 C20 H18 119.775 1.50 -YMQ C10 C9 C8 120.605 1.50 -YMQ C10 C9 H19 119.775 1.50 -YMQ C8 C9 H19 119.619 1.50 -YMQ C11 C10 C9 119.963 1.50 -YMQ C11 C10 H20 120.061 1.50 -YMQ C9 C10 H20 119.975 1.50 -YMQ C9 C8 C13 119.000 1.62 -YMQ C9 C8 N1 120.500 3.00 -YMQ C13 C8 N1 120.500 3.00 -YMQ O7 C11 C10 120.069 3.00 -YMQ O7 C11 C12 120.069 3.00 -YMQ C10 C11 C12 119.862 1.50 -YMQ C23 O7 C11 117.513 1.50 -YMQ C3 C4 H21 109.125 3.00 -YMQ C3 C4 H22 109.125 3.00 -YMQ C3 C4 H23 109.125 3.00 -YMQ H21 C4 H22 109.512 1.50 -YMQ H21 C4 H23 109.512 1.50 -YMQ H22 C4 H23 109.512 1.50 -YMQ C17 C18 C19 119.862 1.50 -YMQ C17 C18 O8 120.069 3.00 -YMQ C19 C18 O8 120.069 3.00 -YMQ C20 C19 C18 119.963 1.50 -YMQ C20 C19 H24 119.975 1.50 -YMQ C18 C19 H24 120.061 1.50 -YMQ C18 O8 C22 117.513 1.50 -YMQ O3 RU1 O1 90.0 5.0 -YMQ O3 RU1 N1 180.0 5.0 -YMQ O1 RU1 N1 90.0 5.0 -YMQ O4 RU2 O2 90.0 5.0 -YMQ O4 RU2 N2 180.0 5.0 -YMQ O2 RU2 N2 90.0 5.0 +YMQ RU1 O3 C3 109.47 5.0 +YMQ RU1 O1 C1 109.47 5.0 +YMQ RU1 N1 C8 119.0595 5.0 +YMQ RU1 N1 C7 119.0595 5.0 +YMQ RU2 O4 C3 109.47 5.0 +YMQ RU2 O2 C1 109.47 5.0 +YMQ RU2 N2 C7 119.0595 5.0 +YMQ RU2 N2 C15 119.0595 5.0 +YMQ C11 C12 C13 119.963 1.50 +YMQ C11 C12 H1 120.061 1.50 +YMQ C13 C12 H1 119.975 1.50 +YMQ O8 C22 H2 109.437 1.50 +YMQ O8 C22 H3 109.437 1.50 +YMQ O8 C22 H4 109.437 1.50 +YMQ H2 C22 H3 109.501 1.55 +YMQ H2 C22 H4 109.501 1.55 +YMQ H3 C22 H4 109.501 1.55 +YMQ C8 C13 C12 120.605 1.50 +YMQ C8 C13 H5 119.619 1.50 +YMQ C12 C13 H5 119.775 1.50 +YMQ O7 C23 H6 109.437 1.50 +YMQ O7 C23 H7 109.437 1.50 +YMQ O7 C23 H8 109.437 1.50 +YMQ H6 C23 H7 109.501 1.55 +YMQ H6 C23 H8 109.501 1.55 +YMQ H7 C23 H8 109.501 1.55 +YMQ N2 C15 C16 120.500 3.00 +YMQ N2 C15 C20 120.500 3.00 +YMQ C16 C15 C20 119.000 1.62 +YMQ C15 C16 C17 120.605 1.50 +YMQ C15 C16 H9 119.619 1.50 +YMQ C17 C16 H9 119.775 1.50 +YMQ C16 C17 C18 119.963 1.50 +YMQ C16 C17 H10 119.975 1.50 +YMQ C18 C17 H10 120.061 1.50 +YMQ C7 N2 C15 121.881 3.00 +YMQ C8 N1 C7 121.881 3.00 +YMQ O1 C1 C2 113.213 3.00 +YMQ O1 C1 O2 107.236 3.00 +YMQ O1 C1 H11 109.287 3.00 +YMQ C2 C1 O2 113.213 3.00 +YMQ C2 C1 H11 109.125 3.00 +YMQ O2 C1 H11 109.287 3.00 +YMQ N1 C7 N2 111.808 3.00 +YMQ N1 C7 H12 109.454 1.50 +YMQ N1 C7 H13 109.454 1.50 +YMQ N2 C7 H12 109.454 1.50 +YMQ N2 C7 H13 109.454 1.50 +YMQ H12 C7 H13 108.281 2.24 +YMQ C4 C3 O3 113.213 3.00 +YMQ C4 C3 O4 113.213 3.00 +YMQ C4 C3 H14 109.125 3.00 +YMQ O3 C3 O4 107.236 3.00 +YMQ O3 C3 H14 109.287 3.00 +YMQ O4 C3 H14 109.287 3.00 +YMQ C1 C2 H15 109.125 3.00 +YMQ C1 C2 H16 109.125 3.00 +YMQ C1 C2 H17 109.125 3.00 +YMQ H15 C2 H16 109.512 1.50 +YMQ H15 C2 H17 109.512 1.50 +YMQ H16 C2 H17 109.512 1.50 +YMQ C15 C20 C19 120.605 1.50 +YMQ C15 C20 H18 119.619 1.50 +YMQ C19 C20 H18 119.775 1.50 +YMQ C10 C9 C8 120.605 1.50 +YMQ C10 C9 H19 119.775 1.50 +YMQ C8 C9 H19 119.619 1.50 +YMQ C11 C10 C9 119.963 1.50 +YMQ C11 C10 H20 120.061 1.50 +YMQ C9 C10 H20 119.975 1.50 +YMQ C9 C8 C13 119.000 1.62 +YMQ C9 C8 N1 120.500 3.00 +YMQ C13 C8 N1 120.500 3.00 +YMQ O7 C11 C10 120.069 3.00 +YMQ O7 C11 C12 120.069 3.00 +YMQ C10 C11 C12 119.862 1.50 +YMQ C23 O7 C11 117.513 1.50 +YMQ C3 C4 H21 109.125 3.00 +YMQ C3 C4 H22 109.125 3.00 +YMQ C3 C4 H23 109.125 3.00 +YMQ H21 C4 H22 109.512 1.50 +YMQ H21 C4 H23 109.512 1.50 +YMQ H22 C4 H23 109.512 1.50 +YMQ C17 C18 C19 119.862 1.50 +YMQ C17 C18 O8 120.069 3.00 +YMQ C19 C18 O8 120.069 3.00 +YMQ C20 C19 C18 119.963 1.50 +YMQ C20 C19 H24 119.975 1.50 +YMQ C18 C19 H24 120.061 1.50 +YMQ C18 O8 C22 117.513 1.50 +YMQ O3 RU1 O1 90.0 5.0 +YMQ O3 RU1 N1 180.0 5.0 +YMQ O1 RU1 N1 90.0 5.0 +YMQ O4 RU2 O2 90.0 5.0 +YMQ O4 RU2 N2 180.0 5.0 +YMQ O2 RU2 N2 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -310,40 +311,28 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YMQ const_45 C11 C12 C13 C8 0.000 0.0 1 -YMQ const_48 H1 C12 C13 H5 0.000 0.0 1 -YMQ const_sp2_sp2_1 C10 C11 C12 C13 0.000 0.0 1 -YMQ const_sp2_sp2_4 O7 C11 C12 H1 0.000 0.0 1 -YMQ sp2_sp3_5 C15 N2 C7 N1 120.000 20.0 6 -YMQ sp2_sp3_2 C8 N1 C7 N2 120.000 20.0 6 -YMQ sp2_sp2_43 C9 C8 N1 C7 180.000 5.0 2 -YMQ sp3_sp3_17 O1 C1 C2 H15 60.000 10.0 3 -YMQ sp3_sp3_4 O3 C3 C4 H21 60.000 10.0 3 -YMQ const_37 C18 C19 C20 C15 0.000 0.0 1 -YMQ const_40 H24 C19 C20 H18 0.000 0.0 1 -YMQ const_sp2_sp2_9 C11 C10 C9 C8 0.000 0.0 1 -YMQ const_12 H20 C10 C9 H19 0.000 0.0 1 -YMQ const_13 C13 C8 C9 C10 0.000 0.0 1 -YMQ const_16 N1 C8 C9 H19 0.000 0.0 1 -YMQ const_sp2_sp2_5 C9 C10 C11 C12 0.000 0.0 1 -YMQ const_sp2_sp2_8 H20 C10 C11 O7 0.000 0.0 1 -YMQ sp3_sp3_24 H2 C22 O8 C18 -60.000 20.0 3 -YMQ sp2_sp2_41 C10 C11 O7 C23 180.000 5.0 2 -YMQ const_33 C17 C18 C19 C20 0.000 0.0 1 -YMQ const_36 O8 C18 C19 H24 0.000 0.0 1 -YMQ sp2_sp2_55 C17 C18 O8 C22 180.000 5.0 2 -YMQ const_17 C12 C13 C8 C9 0.000 0.0 1 -YMQ const_20 H5 C13 C8 N1 0.000 0.0 1 -YMQ sp3_sp3_11 H6 C23 O7 C11 -60.000 20.0 3 -YMQ sp2_sp2_49 C16 C15 N2 C7 180.000 5.0 2 -YMQ const_51 C16 C15 C20 C19 0.000 0.0 1 -YMQ const_54 N2 C15 C20 H18 0.000 0.0 1 -YMQ const_21 C20 C15 C16 C17 0.000 0.0 1 -YMQ const_24 N2 C15 C16 H9 0.000 0.0 1 -YMQ const_25 C15 C16 C17 C18 0.000 0.0 1 -YMQ const_28 H9 C16 C17 H10 0.000 0.0 1 -YMQ const_29 C16 C17 C18 C19 0.000 0.0 1 -YMQ const_32 H10 C17 C18 O8 0.000 0.0 1 +YMQ const_0 C11 C12 C13 C8 0.000 0.0 1 +YMQ const_1 O7 C11 C12 C13 180.000 0.0 1 +YMQ sp2_sp3_1 C15 N2 C7 N1 120.000 20.0 6 +YMQ sp2_sp3_2 C8 N1 C7 N2 120.000 20.0 6 +YMQ sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 +YMQ sp3_sp3_1 O1 C1 C2 H15 60.000 10.0 3 +YMQ sp3_sp3_2 O3 C3 C4 H21 60.000 10.0 3 +YMQ const_2 C18 C19 C20 C15 0.000 0.0 1 +YMQ const_3 C11 C10 C9 C8 0.000 0.0 1 +YMQ const_4 N1 C8 C9 C10 180.000 0.0 1 +YMQ const_5 C9 C10 C11 O7 180.000 0.0 1 +YMQ sp2_sp3_3 H2 C22 O8 C18 -60.000 20.0 3 +YMQ sp2_sp2_2 C10 C11 O7 C23 180.000 5.0 2 +YMQ const_6 O8 C18 C19 C20 180.000 0.0 1 +YMQ sp2_sp2_3 C17 C18 O8 C22 180.000 5.0 2 +YMQ const_7 C12 C13 C8 N1 180.000 0.0 1 +YMQ sp2_sp3_4 H6 C23 O7 C11 -60.000 20.0 3 +YMQ sp2_sp2_4 C16 C15 N2 C7 180.000 5.0 2 +YMQ const_8 N2 C15 C20 C19 180.000 0.0 1 +YMQ const_9 N2 C15 C16 C17 180.000 0.0 1 +YMQ const_10 C15 C16 C17 C18 0.000 0.0 1 +YMQ const_11 C16 C17 C18 O8 180.000 0.0 1 loop_ _chem_comp_chir.comp_id @@ -361,6 +350,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YMQ plan-3 RU1 0.060 +YMQ plan-3 N1 0.060 +YMQ plan-3 C8 0.060 +YMQ plan-3 C7 0.060 +YMQ plan-4 RU2 0.060 +YMQ plan-4 N2 0.060 +YMQ plan-4 C7 0.060 +YMQ plan-4 C15 0.060 YMQ plan-1 C10 0.020 YMQ plan-1 C11 0.020 YMQ plan-1 C12 0.020 @@ -409,14 +406,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YMQ acedrg 290 "dictionary generator" -YMQ acedrg_database 12 "data source" -YMQ rdkit 2019.09.1 "Chemoinformatics tool" -YMQ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YMQ servalcat 0.4.62 'optimization tool' +YMQ acedrg 311 'dictionary generator' +YMQ 'acedrg_database' 12 'data source' +YMQ rdkit 2019.09.1 'Chemoinformatics tool' +YMQ servalcat 0.4.93 'optimization tool' +YMQ metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YOK.cif b/y/YOK.cif index b70dcbf249..e87007284a 100644 --- a/y/YOK.cif +++ b/y/YOK.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YOK YOK "[[2,2'-[4-CARBOXYETHYL-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 46 29 . data_comp_YOK - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,53 +20,53 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOK FE FE FE FE 2.00 -16.093 28.987 0.102 -YOK O1A O1A O OC -1 -25.271 28.046 3.743 -YOK CGA CGA C C 0 -24.592 28.412 2.761 -YOK O2A O2A O O 0 -24.987 29.222 1.896 -YOK CBA CBA C CH2 0 -23.195 27.833 2.607 -YOK CAA CAA C CH2 0 -22.125 28.729 3.220 -YOK CC5 CC5 C CR6 0 -20.720 28.385 2.770 -YOK CC4 CC4 C CR16 0 -19.931 27.490 3.485 -YOK CC3 CC3 C CR16 0 -18.649 27.172 3.079 -YOK CC2 CC2 C CR6 0 -18.113 27.746 1.922 -YOK NB NB N N 0 -16.818 27.488 1.415 -YOK OB OB O OC -1 -14.447 28.336 0.378 -YOK CB2 CB2 C CR6 0 -14.165 27.101 0.290 -YOK CB1 CB1 C CR6 0 -15.080 26.066 0.588 -YOK CB6 CB6 C CR16 0 -14.668 24.726 0.450 -YOK CB5 CB5 C CR16 0 -13.384 24.401 0.066 -YOK CB4 CB4 C CR16 0 -12.484 25.397 -0.213 -YOK CB3 CB3 C CR16 0 -12.852 26.725 -0.104 -YOK CB CB C C1 0 -16.443 26.341 0.996 -YOK OA OA O OC -1 -16.362 28.793 -1.659 -YOK CA2 CA2 C CR6 0 -16.576 29.952 -2.132 -YOK CA3 CA3 C CR16 0 -15.911 30.418 -3.296 -YOK CA4 CA4 C CR16 0 -16.146 31.685 -3.800 -YOK CA5 CA5 C CR16 0 -17.036 32.529 -3.182 -YOK CA6 CA6 C CR16 0 -17.697 32.115 -2.044 -YOK CA1 CA1 C CR6 0 -17.493 30.827 -1.513 -YOK CA CA C C1 0 -18.201 30.417 -0.319 -YOK NA NA N N 0 -18.272 29.190 0.031 -YOK CC1 CC1 C CR6 0 -18.887 28.659 1.191 -YOK CC6 CC6 C CR16 0 -20.180 28.953 1.621 -YOK HBA1 HBA1 H H 0 -23.007 27.713 1.666 -YOK HBA2 HBA2 H H 0 -23.166 26.967 3.036 -YOK HAA1 HAA1 H H 0 -22.175 28.660 4.199 -YOK HAA2 HAA2 H H 0 -22.317 29.664 2.983 -YOK HC4 HC4 H H 0 -20.279 27.091 4.267 -YOK HC3 HC3 H H 0 -18.129 26.560 3.577 -YOK HB6 HB6 H H 0 -15.281 24.038 0.647 -YOK HB5 HB5 H H 0 -13.128 23.496 -0.010 -YOK HB4 HB4 H H 0 -11.606 25.178 -0.481 -YOK HB3 HB3 H H 0 -12.225 27.399 -0.299 -YOK HB HB H H 0 -17.057 25.624 1.022 -YOK HA3 HA3 H H 0 -15.298 29.850 -3.728 -YOK HA4 HA4 H H 0 -15.689 31.969 -4.575 -YOK HA5 HA5 H H 0 -17.192 33.392 -3.531 -YOK HA6 HA6 H H 0 -18.313 32.692 -1.626 -YOK HA HA H H 0 -18.684 31.063 0.169 -YOK HC6 HC6 H H 0 -20.694 29.564 1.122 +YOK FE FE FE FE 2.00 -16.161 28.823 0.172 +YOK O1A O1A O OC -1 -25.206 28.905 3.908 +YOK CGA CGA C C 0 -24.504 29.218 2.923 +YOK O2A O2A O O 0 -24.741 30.186 2.171 +YOK CBA CBA C CH2 0 -23.283 28.364 2.619 +YOK CAA CAA C CH2 0 -22.057 28.799 3.415 +YOK CC5 CC5 C CR6 0 -20.746 28.326 2.824 +YOK CC4 CC4 C CR16 0 -20.172 27.121 3.207 +YOK CC3 CC3 C CR16 0 -18.979 26.683 2.665 +YOK CC2 CC2 C CR6 0 -18.292 27.460 1.719 +YOK NB NB N N 1 -17.067 27.134 1.075 +YOK OB OB O OC -1 -14.542 28.064 0.140 +YOK CB2 CB2 C CR6 0 -14.283 26.830 0.088 +YOK CB1 CB1 C CR6 0 -15.131 25.786 0.533 +YOK CB6 CB6 C CR16 0 -14.671 24.458 0.418 +YOK CB5 CB5 C CR16 0 -13.425 24.156 -0.092 +YOK CB4 CB4 C CR16 0 -12.598 25.162 -0.509 +YOK CB3 CB3 C CR16 0 -13.004 26.478 -0.421 +YOK CB CB C C1 0 -16.461 26.000 1.077 +YOK OA OA O OC -1 -16.440 28.910 -1.595 +YOK CA2 CA2 C CR6 0 -16.611 30.103 -1.987 +YOK CA3 CA3 C CR16 0 -15.873 30.618 -3.084 +YOK CA4 CA4 C CR16 0 -16.056 31.913 -3.531 +YOK CA5 CA5 C CR16 0 -16.969 32.739 -2.922 +YOK CA6 CA6 C CR16 0 -17.711 32.272 -1.856 +YOK CA1 CA1 C CR6 0 -17.556 30.957 -1.378 +YOK CA CA C C1 0 -18.348 30.506 -0.251 +YOK NA NA N N 1 -18.118 29.392 0.338 +YOK CC1 CC1 C CR6 0 -18.862 28.680 1.314 +YOK CC6 CC6 C CR16 0 -20.074 29.089 1.875 +YOK HBA1 HBA1 H H 0 -23.087 28.424 1.674 +YOK HBA2 HBA2 H H 0 -23.486 27.442 2.829 +YOK HAA1 HAA1 H H 0 -22.137 28.456 4.332 +YOK HAA2 HAA2 H H 0 -22.046 29.780 3.473 +YOK HC4 HC4 H H 0 -20.609 26.586 3.850 +YOK HC3 HC3 H H 0 -18.609 25.862 2.951 +YOK HB6 HB6 H H 0 -15.233 23.757 0.701 +YOK HB5 HB5 H H 0 -13.145 23.257 -0.154 +YOK HB4 HB4 H H 0 -11.745 24.959 -0.859 +YOK HB3 HB3 H H 0 -12.427 27.163 -0.709 +YOK HB HB H H 0 -16.907 25.254 1.440 +YOK HA3 HA3 H H 0 -15.244 30.063 -3.510 +YOK HA4 HA4 H H 0 -15.548 32.231 -4.260 +YOK HA5 HA5 H H 0 -17.090 33.621 -3.231 +YOK HA6 HA6 H H 0 -18.337 32.841 -1.441 +YOK HA HA H H 0 -19.048 31.057 0.057 +YOK HC6 HC6 H H 0 -20.447 29.908 1.602 loop_ _chem_comp_tree.comp_id @@ -190,10 +189,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOK NB FE SING n 2.15 0.08 2.15 0.08 -YOK FE OB SING n 1.79 0.01 1.79 0.01 -YOK FE OA SING n 1.79 0.01 1.79 0.01 -YOK FE NA SING n 2.15 0.08 2.15 0.08 +YOK NB FE SINGLE n 2.15 0.08 2.15 0.08 +YOK FE OB SINGLE n 1.79 0.01 1.79 0.01 +YOK FE OA SINGLE n 1.79 0.01 1.79 0.01 +YOK FE NA SINGLE n 2.15 0.08 2.15 0.08 YOK O1A CGA SINGLE n 1.249 0.0161 1.249 0.0161 YOK CGA O2A DOUBLE n 1.249 0.0161 1.249 0.0161 YOK CGA CBA SINGLE n 1.520 0.0100 1.520 0.0100 @@ -250,91 +249,95 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOK FE OB CB2 109.47 5.0 -YOK FE OA CA2 109.47 5.0 -YOK O1A CGA O2A 124.239 1.82 -YOK O1A CGA CBA 117.880 1.50 -YOK O2A CGA CBA 117.880 1.50 -YOK CGA CBA CAA 112.080 1.50 -YOK CGA CBA HBA1 108.863 1.50 -YOK CGA CBA HBA2 108.863 1.50 -YOK CAA CBA HBA1 109.093 1.50 -YOK CAA CBA HBA2 109.093 1.50 -YOK HBA1 CBA HBA2 108.187 3.00 -YOK CBA CAA CC5 112.888 3.00 -YOK CBA CAA HAA1 108.914 1.53 -YOK CBA CAA HAA2 108.914 1.53 -YOK CC5 CAA HAA1 108.886 1.50 -YOK CC5 CAA HAA2 108.886 1.50 -YOK HAA1 CAA HAA2 107.667 2.49 -YOK CAA CC5 CC4 121.161 1.50 -YOK CAA CC5 CC6 120.787 2.28 -YOK CC4 CC5 CC6 118.052 1.83 -YOK CC5 CC4 CC3 121.610 1.50 -YOK CC5 CC4 HC4 119.242 1.50 -YOK CC3 CC4 HC4 119.148 1.50 -YOK CC4 CC3 CC2 120.517 1.50 -YOK CC4 CC3 HC3 120.143 1.50 -YOK CC2 CC3 HC3 119.340 1.50 -YOK CC3 CC2 NB 122.902 2.37 -YOK CC3 CC2 CC1 119.341 1.97 -YOK NB CC2 CC1 117.757 3.00 -YOK CC2 NB CB 120.738 3.00 -YOK OB CB2 CB1 121.741 2.77 -YOK OB CB2 CB3 121.312 2.94 -YOK CB1 CB2 CB3 116.947 1.50 -YOK CB2 CB1 CB6 119.568 2.74 -YOK CB2 CB1 CB 120.236 3.00 -YOK CB6 CB1 CB 120.197 1.50 -YOK CB1 CB6 CB5 121.425 1.50 -YOK CB1 CB6 HB6 119.072 1.50 -YOK CB5 CB6 HB6 119.503 1.50 -YOK CB6 CB5 CB4 120.298 1.50 -YOK CB6 CB5 HB5 119.796 1.50 -YOK CB4 CB5 HB5 119.906 1.50 -YOK CB5 CB4 CB3 120.755 1.50 -YOK CB5 CB4 HB4 119.818 1.50 -YOK CB3 CB4 HB4 119.428 1.50 -YOK CB2 CB3 CB4 121.008 1.50 -YOK CB2 CB3 HB3 119.081 1.50 -YOK CB4 CB3 HB3 119.911 1.50 -YOK NB CB CB1 121.984 1.50 -YOK NB CB HB 119.262 1.79 -YOK CB1 CB HB 118.753 1.73 -YOK OA CA2 CA3 121.312 2.94 -YOK OA CA2 CA1 121.741 2.77 -YOK CA3 CA2 CA1 116.947 1.50 -YOK CA2 CA3 CA4 121.008 1.50 -YOK CA2 CA3 HA3 119.081 1.50 -YOK CA4 CA3 HA3 119.911 1.50 -YOK CA3 CA4 CA5 120.755 1.50 -YOK CA3 CA4 HA4 119.428 1.50 -YOK CA5 CA4 HA4 119.818 1.50 -YOK CA4 CA5 CA6 120.298 1.50 -YOK CA4 CA5 HA5 119.906 1.50 -YOK CA6 CA5 HA5 119.796 1.50 -YOK CA5 CA6 CA1 121.425 1.50 -YOK CA5 CA6 HA6 119.503 1.50 -YOK CA1 CA6 HA6 119.072 1.50 -YOK CA2 CA1 CA6 119.568 2.74 -YOK CA2 CA1 CA 120.236 3.00 -YOK CA6 CA1 CA 120.197 1.50 -YOK CA1 CA NA 121.984 1.50 -YOK CA1 CA HA 118.753 1.73 -YOK NA CA HA 119.262 1.79 -YOK CA NA CC1 120.738 3.00 -YOK CC2 CC1 NA 117.859 3.00 -YOK CC2 CC1 CC6 118.849 1.50 -YOK NA CC1 CC6 123.292 1.87 -YOK CC5 CC6 CC1 121.638 1.50 -YOK CC5 CC6 HC6 119.548 1.50 -YOK CC1 CC6 HC6 118.809 1.50 -YOK OA FE NB 90.685 6.182 -YOK OA FE NA 90.685 6.182 -YOK OA FE OB 91.542 6.647 -YOK NB FE NA 86.862 7.204 -YOK NB FE OB 90.685 6.182 -YOK NA FE OB 170.445 8.569 +YOK FE NB CC2 119.6310 5.0 +YOK FE NB CB 119.6310 5.0 +YOK FE OB CB2 109.47 5.0 +YOK FE OA CA2 109.47 5.0 +YOK FE NA CA 119.6310 5.0 +YOK FE NA CC1 119.6310 5.0 +YOK O1A CGA O2A 124.239 1.82 +YOK O1A CGA CBA 117.880 1.50 +YOK O2A CGA CBA 117.880 1.50 +YOK CGA CBA CAA 112.080 1.50 +YOK CGA CBA HBA1 108.863 1.50 +YOK CGA CBA HBA2 108.863 1.50 +YOK CAA CBA HBA1 109.093 1.50 +YOK CAA CBA HBA2 109.093 1.50 +YOK HBA1 CBA HBA2 108.187 3.00 +YOK CBA CAA CC5 112.888 3.00 +YOK CBA CAA HAA1 108.914 1.53 +YOK CBA CAA HAA2 108.914 1.53 +YOK CC5 CAA HAA1 108.886 1.50 +YOK CC5 CAA HAA2 108.886 1.50 +YOK HAA1 CAA HAA2 107.667 2.49 +YOK CAA CC5 CC4 121.161 1.50 +YOK CAA CC5 CC6 120.787 2.28 +YOK CC4 CC5 CC6 118.052 1.83 +YOK CC5 CC4 CC3 121.610 1.50 +YOK CC5 CC4 HC4 119.242 1.50 +YOK CC3 CC4 HC4 119.148 1.50 +YOK CC4 CC3 CC2 120.517 1.50 +YOK CC4 CC3 HC3 120.143 1.50 +YOK CC2 CC3 HC3 119.340 1.50 +YOK CC3 CC2 NB 122.902 2.37 +YOK CC3 CC2 CC1 119.341 1.97 +YOK NB CC2 CC1 117.757 3.00 +YOK CC2 NB CB 120.738 3.00 +YOK OB CB2 CB1 121.741 2.77 +YOK OB CB2 CB3 121.312 2.94 +YOK CB1 CB2 CB3 116.947 1.50 +YOK CB2 CB1 CB6 119.568 2.74 +YOK CB2 CB1 CB 120.236 3.00 +YOK CB6 CB1 CB 120.197 1.50 +YOK CB1 CB6 CB5 121.425 1.50 +YOK CB1 CB6 HB6 119.072 1.50 +YOK CB5 CB6 HB6 119.503 1.50 +YOK CB6 CB5 CB4 120.298 1.50 +YOK CB6 CB5 HB5 119.796 1.50 +YOK CB4 CB5 HB5 119.906 1.50 +YOK CB5 CB4 CB3 120.755 1.50 +YOK CB5 CB4 HB4 119.818 1.50 +YOK CB3 CB4 HB4 119.428 1.50 +YOK CB2 CB3 CB4 121.008 1.50 +YOK CB2 CB3 HB3 119.081 1.50 +YOK CB4 CB3 HB3 119.911 1.50 +YOK NB CB CB1 121.984 1.50 +YOK NB CB HB 119.262 1.79 +YOK CB1 CB HB 118.753 1.73 +YOK OA CA2 CA3 121.312 2.94 +YOK OA CA2 CA1 121.741 2.77 +YOK CA3 CA2 CA1 116.947 1.50 +YOK CA2 CA3 CA4 121.008 1.50 +YOK CA2 CA3 HA3 119.081 1.50 +YOK CA4 CA3 HA3 119.911 1.50 +YOK CA3 CA4 CA5 120.755 1.50 +YOK CA3 CA4 HA4 119.428 1.50 +YOK CA5 CA4 HA4 119.818 1.50 +YOK CA4 CA5 CA6 120.298 1.50 +YOK CA4 CA5 HA5 119.906 1.50 +YOK CA6 CA5 HA5 119.796 1.50 +YOK CA5 CA6 CA1 121.425 1.50 +YOK CA5 CA6 HA6 119.503 1.50 +YOK CA1 CA6 HA6 119.072 1.50 +YOK CA2 CA1 CA6 119.568 2.74 +YOK CA2 CA1 CA 120.236 3.00 +YOK CA6 CA1 CA 120.197 1.50 +YOK CA1 CA NA 121.984 1.50 +YOK CA1 CA HA 118.753 1.73 +YOK NA CA HA 119.262 1.79 +YOK CA NA CC1 120.738 3.00 +YOK CC2 CC1 NA 117.859 3.00 +YOK CC2 CC1 CC6 118.849 1.50 +YOK NA CC1 CC6 123.292 1.87 +YOK CC5 CC6 CC1 121.638 1.50 +YOK CC5 CC6 HC6 119.548 1.50 +YOK CC1 CC6 HC6 118.809 1.50 +YOK OA FE NB 90.69 6.18 +YOK OA FE NA 90.69 6.18 +YOK OA FE OB 91.54 6.65 +YOK NB FE NA 86.86 7.2 +YOK NB FE OB 90.69 6.18 +YOK NA FE OB 170.45 8.57 loop_ _chem_comp_tor.comp_id @@ -346,59 +349,47 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOK const_21 CB6 CB1 CB2 CB3 0.000 0.0 1 -YOK const_24 CB CB1 CB2 OB 0.000 0.0 1 -YOK const_69 CB1 CB2 CB3 CB4 0.000 0.0 1 -YOK const_72 OB CB2 CB3 HB3 0.000 0.0 1 -YOK const_25 CB2 CB1 CB6 CB5 0.000 0.0 1 -YOK const_28 CB CB1 CB6 HB6 0.000 0.0 1 -YOK sp2_sp2_73 NB CB CB1 CB2 180.000 5.0 2 -YOK sp2_sp2_76 HB CB CB1 CB6 180.000 5.0 2 -YOK const_29 CB4 CB5 CB6 CB1 0.000 0.0 1 -YOK const_32 HB5 CB5 CB6 HB6 0.000 0.0 1 -YOK const_33 CB3 CB4 CB5 CB6 0.000 0.0 1 -YOK const_36 HB4 CB4 CB5 HB5 0.000 0.0 1 -YOK const_37 CB2 CB3 CB4 CB5 0.000 0.0 1 -YOK const_40 HB3 CB3 CB4 HB4 0.000 0.0 1 -YOK const_sp2_sp2_1 CA1 CA2 CA3 CA4 0.000 0.0 1 -YOK const_sp2_sp2_4 OA CA2 CA3 HA3 0.000 0.0 1 -YOK const_77 CA6 CA1 CA2 CA3 0.000 0.0 1 -YOK const_80 CA CA1 CA2 OA 0.000 0.0 1 -YOK sp2_sp3_2 O1A CGA CBA CAA 120.000 20.0 6 -YOK const_sp2_sp2_5 CA2 CA3 CA4 CA5 0.000 0.0 1 -YOK const_sp2_sp2_8 HA3 CA3 CA4 HA4 0.000 0.0 1 -YOK const_sp2_sp2_9 CA3 CA4 CA5 CA6 0.000 0.0 1 -YOK const_12 HA4 CA4 CA5 HA5 0.000 0.0 1 -YOK const_13 CA4 CA5 CA6 CA1 0.000 0.0 1 -YOK const_16 HA5 CA5 CA6 HA6 0.000 0.0 1 -YOK const_17 CA2 CA1 CA6 CA5 0.000 0.0 1 -YOK const_20 CA CA1 CA6 HA6 0.000 0.0 1 -YOK sp2_sp2_81 NA CA CA1 CA2 180.000 5.0 2 -YOK sp2_sp2_84 HA CA CA1 CA6 180.000 5.0 2 -YOK sp2_sp2_85 CA1 CA NA CC1 180.000 5.0 2 -YOK sp2_sp2_87 CC2 CC1 NA CA 180.000 5.0 2 -YOK const_57 CC2 CC1 CC6 CC5 0.000 0.0 1 -YOK const_60 NA CC1 CC6 HC6 0.000 0.0 1 -YOK sp3_sp3_1 CC5 CAA CBA CGA 180.000 10.0 3 -YOK sp2_sp3_8 CC4 CC5 CAA CBA -90.000 20.0 6 -YOK const_61 CC4 CC5 CC6 CC1 0.000 0.0 1 -YOK const_64 CAA CC5 CC6 HC6 0.000 0.0 1 -YOK const_41 CC3 CC4 CC5 CC6 0.000 0.0 1 -YOK const_44 HC4 CC4 CC5 CAA 0.000 0.0 1 -YOK const_45 CC2 CC3 CC4 CC5 0.000 0.0 1 -YOK const_48 HC3 CC3 CC4 HC4 0.000 0.0 1 -YOK const_49 CC1 CC2 CC3 CC4 0.000 0.0 1 -YOK const_52 NB CC2 CC3 HC3 0.000 0.0 1 -YOK const_53 CC6 CC1 CC2 CC3 0.000 0.0 1 -YOK const_56 NA CC1 CC2 NB 0.000 0.0 1 -YOK sp2_sp2_65 CC3 CC2 NB CB 180.000 5.0 2 -YOK sp2_sp2_67 CB1 CB NB CC2 180.000 5.0 2 +YOK const_0 CB CB1 CB2 OB 0.000 0.0 1 +YOK const_1 OB CB2 CB3 CB4 180.000 0.0 1 +YOK const_2 CB CB1 CB6 CB5 180.000 0.0 1 +YOK sp2_sp2_1 NB CB CB1 CB2 180.000 5.0 2 +YOK const_3 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOK const_4 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOK const_5 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOK const_6 OA CA2 CA3 CA4 180.000 0.0 1 +YOK const_7 CA CA1 CA2 OA 0.000 0.0 1 +YOK sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +YOK const_8 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOK const_9 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOK const_10 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOK const_11 CA CA1 CA6 CA5 180.000 0.0 1 +YOK sp2_sp2_2 NA CA CA1 CA2 180.000 5.0 2 +YOK sp2_sp2_3 CA1 CA NA CC1 180.000 5.0 2 +YOK sp2_sp2_4 CC2 CC1 NA CA 180.000 5.0 2 +YOK const_12 NA CC1 CC6 CC5 180.000 0.0 1 +YOK sp3_sp3_1 CC5 CAA CBA CGA 180.000 10.0 3 +YOK sp2_sp3_2 CC4 CC5 CAA CBA -90.000 20.0 6 +YOK const_13 CAA CC5 CC6 CC1 180.000 0.0 1 +YOK const_14 CC3 CC4 CC5 CAA 180.000 0.0 1 +YOK const_15 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOK const_16 NB CC2 CC3 CC4 180.000 0.0 1 +YOK const_17 NA CC1 CC2 NB 0.000 0.0 1 +YOK sp2_sp2_5 CC3 CC2 NB CB 180.000 5.0 2 +YOK sp2_sp2_6 CB1 CB NB CC2 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YOK plan-7 FE 0.060 +YOK plan-7 NB 0.060 +YOK plan-7 CC2 0.060 +YOK plan-7 CB 0.060 +YOK plan-8 FE 0.060 +YOK plan-8 NA 0.060 +YOK plan-8 CA 0.060 +YOK plan-8 CC1 0.060 YOK plan-1 CB 0.020 YOK plan-1 CB1 0.020 YOK plan-1 CB2 0.020 @@ -477,14 +468,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YOK acedrg 290 "dictionary generator" -YOK acedrg_database 12 "data source" -YOK rdkit 2019.09.1 "Chemoinformatics tool" -YOK servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YOK servalcat 0.4.62 'optimization tool' +YOK acedrg 311 'dictionary generator' +YOK 'acedrg_database' 12 'data source' +YOK rdkit 2019.09.1 'Chemoinformatics tool' +YOK servalcat 0.4.93 'optimization tool' +YOK metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YOL.cif b/y/YOL.cif index 9671e9102a..2d8646f8bb 100644 --- a/y/YOL.cif +++ b/y/YOL.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YOL YOL "[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 40 27 . data_comp_YOL - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,47 +20,47 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOL FE FE FE FE 2.00 -2.284 12.316 35.913 -YOL O2A O2A O OC -1 -4.912 11.488 42.985 -YOL CAA CAA C C 0 -4.218 12.342 42.380 -YOL O1A O1A O O 0 -4.011 13.508 42.794 -YOL CC5 CC5 C CR6 0 -3.591 11.937 41.068 -YOL CC6 CC6 C CR16 0 -4.079 12.458 39.877 -YOL CC1 CC1 C CR6 0 -3.496 12.099 38.641 -YOL CC2 CC2 C CR6 0 -2.431 11.186 38.635 -YOL CC3 CC3 C CR16 0 -1.952 10.674 39.843 -YOL CC4 CC4 C CR16 0 -2.529 11.044 41.040 -YOL NA NA N N 0 -3.920 12.565 37.374 -YOL CA CA C C1 0 -4.142 13.776 37.032 -YOL CA1 CA1 C CR6 0 -4.407 14.148 35.657 -YOL CA6 CA6 C CR16 0 -4.938 15.418 35.366 -YOL CA5 CA5 C CR16 0 -5.216 15.795 34.068 -YOL CA4 CA4 C CR16 0 -4.983 14.917 33.038 -YOL CA3 CA3 C CR16 0 -4.472 13.657 33.289 -YOL CA2 CA2 C CR6 0 -4.179 13.230 34.610 -YOL OA OA O OC -1 -3.701 12.078 34.844 -YOL OB OB O OC -1 -0.962 11.613 34.928 -YOL CB2 CB2 C CR6 0 -0.786 10.370 34.733 -YOL CB3 CB3 C CR16 0 -0.125 9.954 33.546 -YOL CB4 CB4 C CR16 0 0.104 8.618 33.277 -YOL CB5 CB5 C CR16 0 -0.299 7.651 34.161 -YOL CB6 CB6 C CR16 0 -0.944 8.014 35.325 -YOL CB1 CB1 C CR6 0 -1.185 9.364 35.643 -YOL CB CB C C1 0 -1.868 9.680 36.881 -YOL NB NB N N 0 -1.905 10.862 37.362 -YOL HC6 HC6 H H 0 -4.795 13.067 39.880 -YOL HC3 HC3 H H 0 -1.227 10.060 39.834 -YOL HC4 HC4 H H 0 -2.196 10.686 41.845 -YOL HA HA H H 0 -4.194 14.441 37.699 -YOL HA6 HA6 H H 0 -5.098 16.022 36.071 -YOL HA5 HA5 H H 0 -5.564 16.654 33.890 -YOL HA4 HA4 H H 0 -5.173 15.173 32.149 -YOL HA3 HA3 H H 0 -4.317 13.065 32.575 -YOL HB3 HB3 H H 0 0.157 10.608 32.931 -YOL HB4 HB4 H H 0 0.542 8.373 32.478 -YOL HB5 HB5 H H 0 -0.141 6.741 33.973 -YOL HB6 HB6 H H 0 -1.215 7.346 35.932 -YOL HB HB H H 0 -2.244 8.972 37.380 +YOL FE FE FE FE 2.00 -2.217 12.265 35.995 +YOL O2A O2A O OC -1 -3.461 12.173 43.546 +YOL CAA CAA C C 0 -3.756 12.783 42.484 +YOL O1A O1A O O 0 -4.395 13.868 42.502 +YOL CC5 CC5 C CR6 0 -3.331 12.193 41.150 +YOL CC6 CC6 C CR16 0 -3.642 12.846 39.961 +YOL CC1 CC1 C CR6 0 -3.233 12.317 38.711 +YOL CC2 CC2 C CR6 0 -2.557 11.087 38.676 +YOL CC3 CC3 C CR16 0 -2.238 10.455 39.882 +YOL CC4 CC4 C CR16 0 -2.629 10.994 41.090 +YOL NA NA N N 1 -3.504 12.867 37.435 +YOL CA CA C C1 0 -4.194 13.879 37.066 +YOL CA1 CA1 C CR6 0 -4.480 14.136 35.667 +YOL CA6 CA6 C CR16 0 -5.090 15.348 35.289 +YOL CA5 CA5 C CR16 0 -5.382 15.622 33.968 +YOL CA4 CA4 C CR16 0 -5.097 14.692 32.999 +YOL CA3 CA3 C CR16 0 -4.514 13.485 33.334 +YOL CA2 CA2 C CR6 0 -4.193 13.169 34.679 +YOL OA OA O OC -1 -3.663 12.055 34.961 +YOL OB OB O OC -1 -0.973 11.473 34.984 +YOL CB2 CB2 C CR6 0 -1.014 10.243 34.707 +YOL CB3 CB3 C CR16 0 -0.595 9.851 33.410 +YOL CB4 CB4 C CR16 0 -0.583 8.525 33.027 +YOL CB5 CB5 C CR16 0 -0.964 7.547 33.907 +YOL CB6 CB6 C CR16 0 -1.363 7.889 35.183 +YOL CB1 CB1 C CR6 0 -1.378 9.228 35.623 +YOL CB CB C C1 0 -1.831 9.505 36.974 +YOL NB NB N N 1 -2.203 10.668 37.367 +YOL HC6 HC6 H H 0 -4.113 13.658 39.972 +YOL HC3 HC3 H H 0 -1.760 9.634 39.865 +YOL HC4 HC4 H H 0 -2.411 10.537 41.884 +YOL HA HA H H 0 -4.526 14.476 37.715 +YOL HA6 HA6 H H 0 -5.281 15.991 35.951 +YOL HA5 HA5 H H 0 -5.779 16.444 33.734 +YOL HA4 HA4 H H 0 -5.299 14.877 32.096 +YOL HA3 HA3 H H 0 -4.323 12.856 32.661 +YOL HB3 HB3 H H 0 -0.331 10.515 32.798 +YOL HB4 HB4 H H 0 -0.309 8.294 32.153 +YOL HB5 HB5 H H 0 -0.955 6.642 33.642 +YOL HB6 HB6 H H 0 -1.624 7.210 35.782 +YOL HB HB H H 0 -1.856 8.790 37.588 loop_ _chem_comp_tree.comp_id @@ -172,10 +171,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOL NA FE SING n 2.15 0.08 2.15 0.08 -YOL OA FE SING n 1.79 0.01 1.79 0.01 -YOL FE OB SING n 1.79 0.01 1.79 0.01 -YOL FE NB SING n 2.15 0.08 2.15 0.08 +YOL NA FE SINGLE n 2.15 0.08 2.15 0.08 +YOL OA FE SINGLE n 1.79 0.01 1.79 0.01 +YOL FE OB SINGLE n 1.79 0.01 1.79 0.01 +YOL FE NB SINGLE n 2.15 0.08 2.15 0.08 YOL O2A CAA SINGLE n 1.255 0.0175 1.255 0.0175 YOL CAA O1A DOUBLE n 1.255 0.0175 1.255 0.0175 YOL CAA CC5 SINGLE n 1.510 0.0108 1.510 0.0108 @@ -226,79 +225,83 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOL FE OA CA2 109.47 5.0 -YOL FE OB CB2 109.47 5.0 -YOL O2A CAA O1A 124.364 2.43 -YOL O2A CAA CC5 117.818 1.93 -YOL O1A CAA CC5 117.818 1.93 -YOL CAA CC5 CC6 119.840 1.50 -YOL CAA CC5 CC4 120.399 1.50 -YOL CC6 CC5 CC4 119.760 1.50 -YOL CC5 CC6 CC1 120.904 1.50 -YOL CC5 CC6 HC6 120.393 1.50 -YOL CC1 CC6 HC6 118.703 1.50 -YOL CC6 CC1 CC2 118.802 1.50 -YOL CC6 CC1 NA 123.316 1.87 -YOL CC2 CC1 NA 117.882 3.00 -YOL CC1 CC2 CC3 119.294 1.97 -YOL CC1 CC2 NB 117.780 3.00 -YOL CC3 CC2 NB 122.926 2.37 -YOL CC2 CC3 CC4 120.470 1.50 -YOL CC2 CC3 HC3 119.364 1.50 -YOL CC4 CC3 HC3 120.166 1.50 -YOL CC5 CC4 CC3 120.770 1.50 -YOL CC5 CC4 HC4 119.831 1.50 -YOL CC3 CC4 HC4 119.400 1.50 -YOL CC1 NA CA 120.738 3.00 -YOL NA CA CA1 121.984 1.50 -YOL NA CA HA 119.262 1.79 -YOL CA1 CA HA 118.753 1.73 -YOL CA CA1 CA6 120.197 1.50 -YOL CA CA1 CA2 120.236 3.00 -YOL CA6 CA1 CA2 119.568 2.74 -YOL CA1 CA6 CA5 121.425 1.50 -YOL CA1 CA6 HA6 119.072 1.50 -YOL CA5 CA6 HA6 119.503 1.50 -YOL CA6 CA5 CA4 120.298 1.50 -YOL CA6 CA5 HA5 119.796 1.50 -YOL CA4 CA5 HA5 119.906 1.50 -YOL CA5 CA4 CA3 120.755 1.50 -YOL CA5 CA4 HA4 119.818 1.50 -YOL CA3 CA4 HA4 119.428 1.50 -YOL CA4 CA3 CA2 121.008 1.50 -YOL CA4 CA3 HA3 119.911 1.50 -YOL CA2 CA3 HA3 119.081 1.50 -YOL CA1 CA2 CA3 116.947 1.50 -YOL CA1 CA2 OA 121.741 2.77 -YOL CA3 CA2 OA 121.312 2.94 -YOL OB CB2 CB3 121.312 2.94 -YOL OB CB2 CB1 121.741 2.77 -YOL CB3 CB2 CB1 116.947 1.50 -YOL CB2 CB3 CB4 121.008 1.50 -YOL CB2 CB3 HB3 119.081 1.50 -YOL CB4 CB3 HB3 119.911 1.50 -YOL CB3 CB4 CB5 120.755 1.50 -YOL CB3 CB4 HB4 119.428 1.50 -YOL CB5 CB4 HB4 119.818 1.50 -YOL CB4 CB5 CB6 120.298 1.50 -YOL CB4 CB5 HB5 119.906 1.50 -YOL CB6 CB5 HB5 119.796 1.50 -YOL CB5 CB6 CB1 121.425 1.50 -YOL CB5 CB6 HB6 119.503 1.50 -YOL CB1 CB6 HB6 119.072 1.50 -YOL CB2 CB1 CB6 119.568 2.74 -YOL CB2 CB1 CB 120.236 3.00 -YOL CB6 CB1 CB 120.197 1.50 -YOL CB1 CB NB 121.984 1.50 -YOL CB1 CB HB 118.753 1.73 -YOL NB CB HB 119.262 1.79 -YOL CC2 NB CB 120.738 3.00 -YOL OA FE NA 90.685 6.182 -YOL OA FE NB 90.685 6.182 -YOL OA FE OB 91.542 6.647 -YOL NA FE NB 86.862 7.204 -YOL NA FE OB 170.445 8.569 -YOL NB FE OB 90.685 6.182 +YOL FE NA CC1 119.6310 5.0 +YOL FE NA CA 119.6310 5.0 +YOL FE OA CA2 109.47 5.0 +YOL FE OB CB2 109.47 5.0 +YOL FE NB CC2 119.6310 5.0 +YOL FE NB CB 119.6310 5.0 +YOL O2A CAA O1A 124.364 2.43 +YOL O2A CAA CC5 117.818 1.93 +YOL O1A CAA CC5 117.818 1.93 +YOL CAA CC5 CC6 119.840 1.50 +YOL CAA CC5 CC4 120.399 1.50 +YOL CC6 CC5 CC4 119.760 1.50 +YOL CC5 CC6 CC1 120.904 1.50 +YOL CC5 CC6 HC6 120.393 1.50 +YOL CC1 CC6 HC6 118.703 1.50 +YOL CC6 CC1 CC2 118.802 1.50 +YOL CC6 CC1 NA 123.316 1.87 +YOL CC2 CC1 NA 117.882 3.00 +YOL CC1 CC2 CC3 119.294 1.97 +YOL CC1 CC2 NB 117.780 3.00 +YOL CC3 CC2 NB 122.926 2.37 +YOL CC2 CC3 CC4 120.470 1.50 +YOL CC2 CC3 HC3 119.364 1.50 +YOL CC4 CC3 HC3 120.166 1.50 +YOL CC5 CC4 CC3 120.770 1.50 +YOL CC5 CC4 HC4 119.831 1.50 +YOL CC3 CC4 HC4 119.400 1.50 +YOL CC1 NA CA 120.738 3.00 +YOL NA CA CA1 121.984 1.50 +YOL NA CA HA 119.262 1.79 +YOL CA1 CA HA 118.753 1.73 +YOL CA CA1 CA6 120.197 1.50 +YOL CA CA1 CA2 120.236 3.00 +YOL CA6 CA1 CA2 119.568 2.74 +YOL CA1 CA6 CA5 121.425 1.50 +YOL CA1 CA6 HA6 119.072 1.50 +YOL CA5 CA6 HA6 119.503 1.50 +YOL CA6 CA5 CA4 120.298 1.50 +YOL CA6 CA5 HA5 119.796 1.50 +YOL CA4 CA5 HA5 119.906 1.50 +YOL CA5 CA4 CA3 120.755 1.50 +YOL CA5 CA4 HA4 119.818 1.50 +YOL CA3 CA4 HA4 119.428 1.50 +YOL CA4 CA3 CA2 121.008 1.50 +YOL CA4 CA3 HA3 119.911 1.50 +YOL CA2 CA3 HA3 119.081 1.50 +YOL CA1 CA2 CA3 116.947 1.50 +YOL CA1 CA2 OA 121.741 2.77 +YOL CA3 CA2 OA 121.312 2.94 +YOL OB CB2 CB3 121.312 2.94 +YOL OB CB2 CB1 121.741 2.77 +YOL CB3 CB2 CB1 116.947 1.50 +YOL CB2 CB3 CB4 121.008 1.50 +YOL CB2 CB3 HB3 119.081 1.50 +YOL CB4 CB3 HB3 119.911 1.50 +YOL CB3 CB4 CB5 120.755 1.50 +YOL CB3 CB4 HB4 119.428 1.50 +YOL CB5 CB4 HB4 119.818 1.50 +YOL CB4 CB5 CB6 120.298 1.50 +YOL CB4 CB5 HB5 119.906 1.50 +YOL CB6 CB5 HB5 119.796 1.50 +YOL CB5 CB6 CB1 121.425 1.50 +YOL CB5 CB6 HB6 119.503 1.50 +YOL CB1 CB6 HB6 119.072 1.50 +YOL CB2 CB1 CB6 119.568 2.74 +YOL CB2 CB1 CB 120.236 3.00 +YOL CB6 CB1 CB 120.197 1.50 +YOL CB1 CB NB 121.984 1.50 +YOL CB1 CB HB 118.753 1.73 +YOL NB CB HB 119.262 1.79 +YOL CC2 NB CB 120.738 3.00 +YOL OA FE NA 90.69 6.18 +YOL OA FE NB 90.69 6.18 +YOL OA FE OB 91.54 6.65 +YOL NA FE NB 86.86 7.2 +YOL NA FE OB 170.45 8.57 +YOL NB FE OB 90.69 6.18 loop_ _chem_comp_tor.comp_id @@ -310,58 +313,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOL sp2_sp2_75 NA CA CA1 CA6 180.000 5.0 2 -YOL sp2_sp2_78 HA CA CA1 CA2 180.000 5.0 2 -YOL const_sp2_sp2_1 CA2 CA1 CA6 CA5 0.000 0.0 1 -YOL const_sp2_sp2_4 CA CA1 CA6 HA6 0.000 0.0 1 -YOL const_79 CA6 CA1 CA2 CA3 0.000 0.0 1 -YOL const_82 CA CA1 CA2 OA 0.000 0.0 1 -YOL const_sp2_sp2_5 CA4 CA5 CA6 CA1 0.000 0.0 1 -YOL const_sp2_sp2_8 HA5 CA5 CA6 HA6 0.000 0.0 1 -YOL const_sp2_sp2_9 CA3 CA4 CA5 CA6 0.000 0.0 1 -YOL const_12 HA4 CA4 CA5 HA5 0.000 0.0 1 -YOL const_13 CA2 CA3 CA4 CA5 0.000 0.0 1 -YOL const_16 HA3 CA3 CA4 HA4 0.000 0.0 1 -YOL const_17 CA1 CA2 CA3 CA4 0.000 0.0 1 -YOL const_20 OA CA2 CA3 HA3 0.000 0.0 1 -YOL const_21 CB1 CB2 CB3 CB4 0.000 0.0 1 -YOL const_24 OB CB2 CB3 HB3 0.000 0.0 1 -YOL const_83 CB6 CB1 CB2 CB3 0.000 0.0 1 -YOL const_86 CB CB1 CB2 OB 0.000 0.0 1 -YOL sp2_sp2_61 O2A CAA CC5 CC6 180.000 5.0 2 -YOL sp2_sp2_64 O1A CAA CC5 CC4 180.000 5.0 2 -YOL const_25 CB2 CB3 CB4 CB5 0.000 0.0 1 -YOL const_28 HB3 CB3 CB4 HB4 0.000 0.0 1 -YOL const_29 CB3 CB4 CB5 CB6 0.000 0.0 1 -YOL const_32 HB4 CB4 CB5 HB5 0.000 0.0 1 -YOL const_33 CB4 CB5 CB6 CB1 0.000 0.0 1 -YOL const_36 HB5 CB5 CB6 HB6 0.000 0.0 1 -YOL const_37 CB2 CB1 CB6 CB5 0.000 0.0 1 -YOL const_40 CB CB1 CB6 HB6 0.000 0.0 1 -YOL sp2_sp2_87 NB CB CB1 CB2 180.000 5.0 2 -YOL sp2_sp2_90 HB CB CB1 CB6 180.000 5.0 2 -YOL sp2_sp2_91 CB1 CB NB CC2 180.000 5.0 2 -YOL const_41 CC4 CC5 CC6 CC1 0.000 0.0 1 -YOL const_44 CAA CC5 CC6 HC6 0.000 0.0 1 -YOL const_65 CC3 CC4 CC5 CC6 0.000 0.0 1 -YOL const_68 HC4 CC4 CC5 CAA 0.000 0.0 1 -YOL const_45 CC2 CC1 CC6 CC5 0.000 0.0 1 -YOL const_48 NA CC1 CC6 HC6 0.000 0.0 1 -YOL const_49 CC6 CC1 CC2 CC3 0.000 0.0 1 -YOL const_52 NA CC1 CC2 NB 0.000 0.0 1 -YOL sp2_sp2_69 CC6 CC1 NA CA 180.000 5.0 2 -YOL sp2_sp2_71 CC1 CC2 NB CB 180.000 5.0 2 -YOL const_53 CC1 CC2 CC3 CC4 0.000 0.0 1 -YOL const_56 NB CC2 CC3 HC3 0.000 0.0 1 -YOL const_57 CC2 CC3 CC4 CC5 0.000 0.0 1 -YOL const_60 HC3 CC3 CC4 HC4 0.000 0.0 1 -YOL sp2_sp2_73 CA1 CA NA CC1 180.000 5.0 2 +YOL sp2_sp2_1 NA CA CA1 CA6 180.000 5.0 2 +YOL const_0 CA CA1 CA6 CA5 180.000 0.0 1 +YOL const_1 CA CA1 CA2 OA 0.000 0.0 1 +YOL const_2 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOL const_3 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOL const_4 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOL const_5 OA CA2 CA3 CA4 180.000 0.0 1 +YOL const_6 OB CB2 CB3 CB4 180.000 0.0 1 +YOL const_7 CB CB1 CB2 OB 0.000 0.0 1 +YOL sp2_sp2_2 O2A CAA CC5 CC6 180.000 5.0 2 +YOL const_8 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOL const_9 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOL const_10 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOL const_11 CB CB1 CB6 CB5 180.000 0.0 1 +YOL sp2_sp2_3 NB CB CB1 CB2 180.000 5.0 2 +YOL sp2_sp2_4 CB1 CB NB CC2 180.000 5.0 2 +YOL const_12 CAA CC5 CC6 CC1 180.000 0.0 1 +YOL const_13 CC3 CC4 CC5 CAA 180.000 0.0 1 +YOL const_14 NA CC1 CC6 CC5 180.000 0.0 1 +YOL const_15 NA CC1 CC2 NB 0.000 0.0 1 +YOL sp2_sp2_5 CC6 CC1 NA CA 180.000 5.0 2 +YOL sp2_sp2_6 CC1 CC2 NB CB 180.000 5.0 2 +YOL const_16 NB CC2 CC3 CC4 180.000 0.0 1 +YOL const_17 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOL sp2_sp2_7 CA1 CA NA CC1 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YOL plan-7 FE 0.060 +YOL plan-7 NA 0.060 +YOL plan-7 CC1 0.060 +YOL plan-7 CA 0.060 +YOL plan-8 FE 0.060 +YOL plan-8 NB 0.060 +YOL plan-8 CC2 0.060 +YOL plan-8 CB 0.060 YOL plan-1 CA 0.020 YOL plan-1 CA1 0.020 YOL plan-1 CA2 0.020 @@ -440,14 +430,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YOL acedrg 290 "dictionary generator" -YOL acedrg_database 12 "data source" -YOL rdkit 2019.09.1 "Chemoinformatics tool" -YOL servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YOL servalcat 0.4.62 'optimization tool' +YOL acedrg 311 'dictionary generator' +YOL 'acedrg_database' 12 'data source' +YOL rdkit 2019.09.1 'Chemoinformatics tool' +YOL servalcat 0.4.93 'optimization tool' +YOL metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YOM.cif b/y/YOM.cif index 89a2f1c6e2..ef356dc959 100644 --- a/y/YOM.cif +++ b/y/YOM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YOM YOM "2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON" NON-POLYMER 38 24 . data_comp_YOM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,45 +20,45 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YOM FE FE FE FE 2.00 -3.253 11.722 35.908 -YOM CA4 CA4 C CR16 0 -5.666 15.303 33.498 -YOM CA5 CA5 C CR16 0 -5.759 16.017 34.664 -YOM CA6 CA6 C CR16 0 -5.423 15.419 35.862 -YOM CA1 CA1 C CR6 0 -4.973 14.086 35.920 -YOM CA CA C C1 0 -4.653 13.513 37.214 -YOM NA NA N N 0 -4.564 12.250 37.417 -YOM CC1 CC1 C CR6 0 -4.147 11.685 38.648 -YOM CC6 CC6 C CR16 0 -4.815 11.901 39.861 -YOM CA3 CA3 C CR16 0 -5.239 13.990 33.513 -YOM CA2 CA2 C CR6 0 -4.890 13.339 34.725 -YOM OA OA O OC -1 -4.499 12.140 34.692 -YOM NB NB N N 0 -2.348 10.642 37.407 -YOM CC2 CC2 C CR6 0 -3.007 10.861 38.641 -YOM CC3 CC3 C CR16 0 -2.573 10.296 39.847 -YOM CC4 CC4 C CR16 0 -3.247 10.526 41.025 -YOM CC5 CC5 C CR16 0 -4.367 11.334 41.033 -YOM OB OB O OC -1 -1.763 11.548 34.930 -YOM CB2 CB2 C CR6 0 -1.516 10.350 34.627 -YOM CB1 CB1 C CR6 0 -1.746 9.281 35.520 -YOM CB CB C C1 0 -2.305 9.492 36.842 -YOM CB6 CB6 C CR16 0 -1.459 7.967 35.102 -YOM CB5 CB5 C CR16 0 -0.928 7.706 33.855 -YOM CB4 CB4 C CR16 0 -0.691 8.740 32.986 -YOM CB3 CB3 C CR16 0 -0.973 10.042 33.353 -YOM HA4 HA4 H H 0 -5.895 15.710 32.677 -YOM HA5 HA5 H H 0 -6.050 16.913 34.650 -YOM HA6 HA6 H H 0 -5.489 15.915 36.661 -YOM HA HA H H 0 -4.580 14.098 37.951 -YOM HC6 HC6 H H 0 -5.577 12.455 39.871 -YOM HA3 HA3 H H 0 -5.179 13.509 32.705 -YOM HC3 HC3 H H 0 -1.811 9.741 39.844 -YOM HC4 HC4 H H 0 -2.940 10.134 41.826 -YOM HC5 HC5 H H 0 -4.828 11.496 41.839 -YOM HB HB H H 0 -2.587 8.735 37.331 -YOM HB6 HB6 H H 0 -1.614 7.254 35.698 -YOM HB5 HB5 H H 0 -0.734 6.819 33.601 -YOM HB4 HB4 H H 0 -0.332 8.564 32.131 -YOM HB3 HB3 H H 0 -0.807 10.743 32.748 +YOM FE FE FE FE 2.00 -3.241 11.705 35.800 +YOM CA4 CA4 C CR16 0 -5.997 15.364 33.466 +YOM CA5 CA5 C CR16 0 -6.668 15.689 34.612 +YOM CA6 CA6 C CR16 0 -6.308 15.103 35.808 +YOM CA1 CA1 C CR6 0 -5.269 14.153 35.893 +YOM CA CA C C1 0 -4.968 13.596 37.201 +YOM NA NA N N 1 -4.161 12.615 37.405 +YOM CC1 CC1 C CR6 0 -3.824 12.010 38.648 +YOM CC6 CC6 C CR16 0 -4.243 12.443 39.920 +YOM CA3 CA3 C CR16 0 -4.964 14.450 33.500 +YOM CA2 CA2 C CR6 0 -4.569 13.818 34.709 +YOM OA OA O OC -1 -3.607 13.008 34.631 +YOM NB NB N N 1 -2.654 10.442 37.260 +YOM CC2 CC2 C CR6 0 -3.046 10.836 38.567 +YOM CC3 CC3 C CR16 0 -2.679 10.184 39.756 +YOM CC4 CC4 C CR16 0 -3.094 10.642 40.985 +YOM CC5 CC5 C CR16 0 -3.876 11.775 41.066 +YOM OB OB O OC -1 -1.780 11.337 34.833 +YOM CB2 CB2 C CR6 0 -1.505 10.133 34.585 +YOM CB1 CB1 C CR6 0 -1.621 9.102 35.543 +YOM CB CB C C1 0 -2.118 9.336 36.886 +YOM CB6 CB6 C CR16 0 -1.276 7.788 35.170 +YOM CB5 CB5 C CR16 0 -0.807 7.492 33.906 +YOM CB4 CB4 C CR16 0 -0.675 8.492 32.978 +YOM CB3 CB3 C CR16 0 -1.009 9.793 33.300 +YOM HA4 HA4 H H 0 -6.238 15.766 32.646 +YOM HA5 HA5 H H 0 -7.374 16.314 34.587 +YOM HA6 HA6 H H 0 -6.782 15.329 36.590 +YOM HA HA H H 0 -5.396 13.987 37.942 +YOM HC6 HC6 H H 0 -4.773 13.216 39.993 +YOM HA3 HA3 H H 0 -4.508 14.234 32.705 +YOM HC3 HC3 H H 0 -2.147 9.409 39.711 +YOM HC4 HC4 H H 0 -2.842 10.182 41.768 +YOM HC5 HC5 H H 0 -4.161 12.094 41.907 +YOM HB HB H H 0 -2.054 8.630 37.506 +YOM HB6 HB6 H H 0 -1.365 7.096 35.803 +YOM HB5 HB5 H H 0 -0.578 6.605 33.683 +YOM HB4 HB4 H H 0 -0.354 8.293 32.113 +YOM HB3 HB3 H H 0 -0.914 10.471 32.655 loop_ _chem_comp_tree.comp_id @@ -166,10 +165,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YOM NA FE SING n 2.15 0.08 2.15 0.08 -YOM OA FE SING n 1.79 0.01 1.79 0.01 -YOM FE NB SING n 2.15 0.08 2.15 0.08 -YOM FE OB SING n 1.79 0.01 1.79 0.01 +YOM NA FE SINGLE n 2.15 0.08 2.15 0.08 +YOM OA FE SINGLE n 1.79 0.01 1.79 0.01 +YOM FE NB SINGLE n 2.15 0.08 2.15 0.08 +YOM FE OB SINGLE n 1.79 0.01 1.79 0.01 YOM CA4 CA5 DOUBLE y 1.376 0.0151 1.376 0.0151 YOM CA4 CA3 SINGLE y 1.382 0.0125 1.382 0.0125 YOM CA5 CA6 SINGLE y 1.382 0.0111 1.382 0.0111 @@ -218,76 +217,80 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YOM FE OA CA2 109.47 5.0 -YOM FE OB CB2 109.47 5.0 -YOM CA5 CA4 CA3 120.755 1.50 -YOM CA5 CA4 HA4 119.818 1.50 -YOM CA3 CA4 HA4 119.428 1.50 -YOM CA4 CA5 CA6 120.298 1.50 -YOM CA4 CA5 HA5 119.906 1.50 -YOM CA6 CA5 HA5 119.796 1.50 -YOM CA5 CA6 CA1 121.425 1.50 -YOM CA5 CA6 HA6 119.503 1.50 -YOM CA1 CA6 HA6 119.072 1.50 -YOM CA6 CA1 CA 120.197 1.50 -YOM CA6 CA1 CA2 119.568 2.74 -YOM CA CA1 CA2 120.236 3.00 -YOM CA1 CA NA 121.984 1.50 -YOM CA1 CA HA 118.753 1.73 -YOM NA CA HA 119.262 1.79 -YOM CA NA CC1 120.738 3.00 -YOM NA CC1 CC6 123.129 2.37 -YOM NA CC1 CC2 117.983 3.00 -YOM CC6 CC1 CC2 118.888 1.97 -YOM CC1 CC6 CC5 120.943 1.50 -YOM CC1 CC6 HC6 119.147 1.50 -YOM CC5 CC6 HC6 119.911 1.50 -YOM CA4 CA3 CA2 121.008 1.50 -YOM CA4 CA3 HA3 119.911 1.50 -YOM CA2 CA3 HA3 119.081 1.50 -YOM CA1 CA2 CA3 116.947 1.50 -YOM CA1 CA2 OA 121.741 2.77 -YOM CA3 CA2 OA 121.312 2.94 -YOM CC2 NB CB 120.738 3.00 -YOM CC1 CC2 NB 117.983 3.00 -YOM CC1 CC2 CC3 118.888 1.97 -YOM NB CC2 CC3 123.129 2.37 -YOM CC2 CC3 CC4 120.943 1.50 -YOM CC2 CC3 HC3 119.147 1.50 -YOM CC4 CC3 HC3 119.911 1.50 -YOM CC3 CC4 CC5 120.169 1.50 -YOM CC3 CC4 HC4 119.764 1.50 -YOM CC5 CC4 HC4 120.067 1.50 -YOM CC6 CC5 CC4 120.169 1.50 -YOM CC6 CC5 HC5 119.764 1.50 -YOM CC4 CC5 HC5 120.067 1.50 -YOM OB CB2 CB1 121.741 2.77 -YOM OB CB2 CB3 121.312 2.94 -YOM CB1 CB2 CB3 116.947 1.50 -YOM CB2 CB1 CB 120.236 3.00 -YOM CB2 CB1 CB6 119.568 2.74 -YOM CB CB1 CB6 120.197 1.50 -YOM NB CB CB1 121.984 1.50 -YOM NB CB HB 119.262 1.79 -YOM CB1 CB HB 118.753 1.73 -YOM CB1 CB6 CB5 121.425 1.50 -YOM CB1 CB6 HB6 119.072 1.50 -YOM CB5 CB6 HB6 119.503 1.50 -YOM CB6 CB5 CB4 120.298 1.50 -YOM CB6 CB5 HB5 119.796 1.50 -YOM CB4 CB5 HB5 119.906 1.50 -YOM CB5 CB4 CB3 120.755 1.50 -YOM CB5 CB4 HB4 119.818 1.50 -YOM CB3 CB4 HB4 119.428 1.50 -YOM CB2 CB3 CB4 121.008 1.50 -YOM CB2 CB3 HB3 119.081 1.50 -YOM CB4 CB3 HB3 119.911 1.50 -YOM NA FE OA 90.685 6.182 -YOM NA FE NB 86.862 7.204 -YOM NA FE OB 170.445 8.569 -YOM OA FE NB 170.445 8.569 -YOM OA FE OB 91.542 6.647 -YOM NB FE OB 90.685 6.182 +YOM FE NA CA 119.6310 5.0 +YOM FE NA CC1 119.6310 5.0 +YOM FE OA CA2 109.47 5.0 +YOM FE NB CC2 119.6310 5.0 +YOM FE NB CB 119.6310 5.0 +YOM FE OB CB2 109.47 5.0 +YOM CA5 CA4 CA3 120.755 1.50 +YOM CA5 CA4 HA4 119.818 1.50 +YOM CA3 CA4 HA4 119.428 1.50 +YOM CA4 CA5 CA6 120.298 1.50 +YOM CA4 CA5 HA5 119.906 1.50 +YOM CA6 CA5 HA5 119.796 1.50 +YOM CA5 CA6 CA1 121.425 1.50 +YOM CA5 CA6 HA6 119.503 1.50 +YOM CA1 CA6 HA6 119.072 1.50 +YOM CA6 CA1 CA 120.197 1.50 +YOM CA6 CA1 CA2 119.568 2.74 +YOM CA CA1 CA2 120.236 3.00 +YOM CA1 CA NA 121.984 1.50 +YOM CA1 CA HA 118.753 1.73 +YOM NA CA HA 119.262 1.79 +YOM CA NA CC1 120.738 3.00 +YOM NA CC1 CC6 123.129 2.37 +YOM NA CC1 CC2 117.983 3.00 +YOM CC6 CC1 CC2 118.888 1.97 +YOM CC1 CC6 CC5 120.943 1.50 +YOM CC1 CC6 HC6 119.147 1.50 +YOM CC5 CC6 HC6 119.911 1.50 +YOM CA4 CA3 CA2 121.008 1.50 +YOM CA4 CA3 HA3 119.911 1.50 +YOM CA2 CA3 HA3 119.081 1.50 +YOM CA1 CA2 CA3 116.947 1.50 +YOM CA1 CA2 OA 121.741 2.77 +YOM CA3 CA2 OA 121.312 2.94 +YOM CC2 NB CB 120.738 3.00 +YOM CC1 CC2 NB 117.983 3.00 +YOM CC1 CC2 CC3 118.888 1.97 +YOM NB CC2 CC3 123.129 2.37 +YOM CC2 CC3 CC4 120.943 1.50 +YOM CC2 CC3 HC3 119.147 1.50 +YOM CC4 CC3 HC3 119.911 1.50 +YOM CC3 CC4 CC5 120.169 1.50 +YOM CC3 CC4 HC4 119.764 1.50 +YOM CC5 CC4 HC4 120.067 1.50 +YOM CC6 CC5 CC4 120.169 1.50 +YOM CC6 CC5 HC5 119.764 1.50 +YOM CC4 CC5 HC5 120.067 1.50 +YOM OB CB2 CB1 121.741 2.77 +YOM OB CB2 CB3 121.312 2.94 +YOM CB1 CB2 CB3 116.947 1.50 +YOM CB2 CB1 CB 120.236 3.00 +YOM CB2 CB1 CB6 119.568 2.74 +YOM CB CB1 CB6 120.197 1.50 +YOM NB CB CB1 121.984 1.50 +YOM NB CB HB 119.262 1.79 +YOM CB1 CB HB 118.753 1.73 +YOM CB1 CB6 CB5 121.425 1.50 +YOM CB1 CB6 HB6 119.072 1.50 +YOM CB5 CB6 HB6 119.503 1.50 +YOM CB6 CB5 CB4 120.298 1.50 +YOM CB6 CB5 HB5 119.796 1.50 +YOM CB4 CB5 HB5 119.906 1.50 +YOM CB5 CB4 CB3 120.755 1.50 +YOM CB5 CB4 HB4 119.818 1.50 +YOM CB3 CB4 HB4 119.428 1.50 +YOM CB2 CB3 CB4 121.008 1.50 +YOM CB2 CB3 HB3 119.081 1.50 +YOM CB4 CB3 HB3 119.911 1.50 +YOM NA FE OA 90.69 6.18 +YOM NA FE NB 86.86 7.2 +YOM NA FE OB 170.45 8.57 +YOM OA FE NB 170.45 8.57 +YOM OA FE OB 91.54 6.65 +YOM NB FE OB 90.69 6.18 loop_ _chem_comp_tor.comp_id @@ -299,56 +302,44 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YOM const_sp2_sp2_1 CA3 CA4 CA5 CA6 0.000 0.0 1 -YOM const_sp2_sp2_4 HA4 CA4 CA5 HA5 0.000 0.0 1 -YOM const_61 CA2 CA3 CA4 CA5 0.000 0.0 1 -YOM const_64 HA3 CA3 CA4 HA4 0.000 0.0 1 -YOM sp2_sp2_77 CC1 CC2 NB CB 180.000 5.0 2 -YOM sp2_sp2_79 CB1 CB NB CC2 180.000 5.0 2 -YOM const_57 CC1 CC2 CC3 CC4 0.000 0.0 1 -YOM const_60 NB CC2 CC3 HC3 0.000 0.0 1 -YOM const_53 CC2 CC3 CC4 CC5 0.000 0.0 1 -YOM const_56 HC3 CC3 CC4 HC4 0.000 0.0 1 -YOM const_49 CC3 CC4 CC5 CC6 0.000 0.0 1 -YOM const_52 HC4 CC4 CC5 HC5 0.000 0.0 1 -YOM const_21 CB6 CB1 CB2 CB3 0.000 0.0 1 -YOM const_24 CB CB1 CB2 OB 0.000 0.0 1 -YOM const_81 CB1 CB2 CB3 CB4 0.000 0.0 1 -YOM const_84 OB CB2 CB3 HB3 0.000 0.0 1 -YOM sp2_sp2_85 NB CB CB1 CB2 180.000 5.0 2 -YOM sp2_sp2_88 HB CB CB1 CB6 180.000 5.0 2 -YOM const_25 CB2 CB1 CB6 CB5 0.000 0.0 1 -YOM const_28 CB CB1 CB6 HB6 0.000 0.0 1 -YOM const_sp2_sp2_5 CA4 CA5 CA6 CA1 0.000 0.0 1 -YOM const_sp2_sp2_8 HA5 CA5 CA6 HA6 0.000 0.0 1 -YOM const_29 CB4 CB5 CB6 CB1 0.000 0.0 1 -YOM const_32 HB5 CB5 CB6 HB6 0.000 0.0 1 -YOM const_33 CB3 CB4 CB5 CB6 0.000 0.0 1 -YOM const_36 HB4 CB4 CB5 HB5 0.000 0.0 1 -YOM const_37 CB2 CB3 CB4 CB5 0.000 0.0 1 -YOM const_40 HB3 CB3 CB4 HB4 0.000 0.0 1 -YOM const_sp2_sp2_9 CA2 CA1 CA6 CA5 0.000 0.0 1 -YOM const_12 CA CA1 CA6 HA6 0.000 0.0 1 -YOM sp2_sp2_65 NA CA CA1 CA6 180.000 5.0 2 -YOM sp2_sp2_68 HA CA CA1 CA2 180.000 5.0 2 -YOM const_13 CA6 CA1 CA2 CA3 0.000 0.0 1 -YOM const_16 CA CA1 CA2 OA 0.000 0.0 1 -YOM sp2_sp2_69 CA1 CA NA CC1 180.000 5.0 2 -YOM sp2_sp2_71 CC6 CC1 NA CA 180.000 5.0 2 -YOM const_73 CC6 CC1 CC2 CC3 0.000 0.0 1 -YOM const_76 NA CC1 CC2 NB 0.000 0.0 1 -YOM const_41 CC2 CC1 CC6 CC5 0.000 0.0 1 -YOM const_44 NA CC1 CC6 HC6 0.000 0.0 1 -YOM const_45 CC4 CC5 CC6 CC1 0.000 0.0 1 -YOM const_48 HC5 CC5 CC6 HC6 0.000 0.0 1 -YOM const_17 CA1 CA2 CA3 CA4 0.000 0.0 1 -YOM const_20 OA CA2 CA3 HA3 0.000 0.0 1 +YOM const_0 CA3 CA4 CA5 CA6 0.000 0.0 1 +YOM const_1 CA2 CA3 CA4 CA5 0.000 0.0 1 +YOM sp2_sp2_1 CC1 CC2 NB CB 180.000 5.0 2 +YOM sp2_sp2_2 CB1 CB NB CC2 180.000 5.0 2 +YOM const_2 NB CC2 CC3 CC4 180.000 0.0 1 +YOM const_3 CC2 CC3 CC4 CC5 0.000 0.0 1 +YOM const_4 CC3 CC4 CC5 CC6 0.000 0.0 1 +YOM const_5 CB CB1 CB2 OB 0.000 0.0 1 +YOM const_6 OB CB2 CB3 CB4 180.000 0.0 1 +YOM sp2_sp2_3 NB CB CB1 CB2 180.000 5.0 2 +YOM const_7 CB CB1 CB6 CB5 180.000 0.0 1 +YOM const_8 CA4 CA5 CA6 CA1 0.000 0.0 1 +YOM const_9 CB4 CB5 CB6 CB1 0.000 0.0 1 +YOM const_10 CB3 CB4 CB5 CB6 0.000 0.0 1 +YOM const_11 CB2 CB3 CB4 CB5 0.000 0.0 1 +YOM const_12 CA CA1 CA6 CA5 180.000 0.0 1 +YOM sp2_sp2_4 NA CA CA1 CA6 180.000 5.0 2 +YOM const_13 CA CA1 CA2 OA 0.000 0.0 1 +YOM sp2_sp2_5 CA1 CA NA CC1 180.000 5.0 2 +YOM sp2_sp2_6 CC6 CC1 NA CA 180.000 5.0 2 +YOM const_14 NA CC1 CC2 NB 0.000 0.0 1 +YOM const_15 NA CC1 CC6 CC5 180.000 0.0 1 +YOM const_16 CC4 CC5 CC6 CC1 0.000 0.0 1 +YOM const_17 OA CA2 CA3 CA4 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YOM plan-6 FE 0.060 +YOM plan-6 NA 0.060 +YOM plan-6 CA 0.060 +YOM plan-6 CC1 0.060 +YOM plan-7 FE 0.060 +YOM plan-7 NB 0.060 +YOM plan-7 CC2 0.060 +YOM plan-7 CB 0.060 YOM plan-1 CA 0.020 YOM plan-1 CA1 0.020 YOM plan-1 CA2 0.020 @@ -423,14 +414,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YOM acedrg 289 "dictionary generator" -YOM acedrg_database 12 "data source" -YOM rdkit 2019.09.1 "Chemoinformatics tool" -YOM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YOM servalcat 0.4.62 'optimization tool' +YOM acedrg 311 'dictionary generator' +YOM 'acedrg_database' 12 'data source' +YOM rdkit 2019.09.1 'Chemoinformatics tool' +YOM servalcat 0.4.93 'optimization tool' +YOM metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YPT.cif b/y/YPT.cif index 4d7a3a1909..7ee7c27bce 100644 --- a/y/YPT.cif +++ b/y/YPT.cif @@ -20,15 +20,15 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YPT PT2 PT2 PT PT 4.00 -8.424 -9.041 -5.013 -YPT I1 I1 I I -1 -11.015 -9.754 -3.845 -YPT I2 I2 I I -1 -10.208 -10.614 -6.724 -YPT N3 N3 N N -1 -8.070 -11.322 -4.908 -YPT N1 N1 N N -1 -7.093 -7.157 -4.890 -YPT H1 H1 H H 0 -8.756 -11.710 -4.492 -YPT H2 H2 H H 0 -7.328 -11.486 -4.441 -YPT H3 H3 H H 0 -7.550 -6.496 -4.503 -YPT H4 H4 H H 0 -6.375 -7.332 -4.392 +YPT PT2 PT2 PT PT 4.00 -0.031 0.271 0.071 +YPT I1 I1 I I -1 -1.260 -1.712 1.194 +YPT I2 I2 I I -1 1.469 -1.337 -1.297 +YPT N3 N3 N N -1 0.950 1.900 -0.695 +YPT N1 N1 N N -1 -1.237 1.618 1.039 +YPT H1 H1 H H 0 0.411 2.336 -1.256 +YPT H2 H2 H H 0 1.668 1.629 -1.149 +YPT H3 H3 H H 0 -1.944 1.193 1.378 +YPT H4 H4 H H 0 -0.785 1.992 1.711 loop_ _chem_comp_acedrg.comp_id @@ -53,10 +53,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YPT PT2 I2 SING n 2.930 0.04 2.930 0.04 -YPT PT2 N3 SING n 2.310 0.04 2.310 0.04 -YPT PT2 I1 SING n 2.930 0.04 2.930 0.04 -YPT PT2 N1 SING n 2.310 0.04 2.310 0.04 +YPT PT2 I2 SINGLE n 2.59 0.05 2.59 0.05 +YPT PT2 N3 SINGLE n 2.05 0.02 2.05 0.02 +YPT PT2 I1 SINGLE n 2.59 0.05 2.59 0.05 +YPT PT2 N1 SINGLE n 2.05 0.02 2.05 0.02 YPT N3 H1 SINGLE n 1.013 0.0120 0.892 0.0200 YPT N3 H2 SINGLE n 1.013 0.0120 0.892 0.0200 YPT N1 H3 SINGLE n 1.013 0.0120 0.892 0.0200 @@ -69,19 +69,26 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YPT PT2 N3 H1 109.47 5.0 -YPT PT2 N3 H2 109.47 5.0 -YPT PT2 N1 H3 109.47 5.0 -YPT PT2 N1 H4 109.47 5.0 -YPT H1 N3 H2 108.363 3.00 -YPT H3 N1 H4 108.363 3.00 +YPT PT2 N3 H1 109.47 5.0 +YPT PT2 N3 H2 109.47 5.0 +YPT PT2 N1 H3 109.47 5.0 +YPT PT2 N1 H4 109.47 5.0 +YPT H1 N3 H2 108.363 3.00 +YPT H3 N1 H4 108.363 3.00 +YPT I2 PT2 N3 91.07 2.46 +YPT I2 PT2 I1 91.59 1.48 +YPT I2 PT2 N1 176.17 1.61 +YPT N3 PT2 I1 176.17 1.61 +YPT N3 PT2 N1 86.27 3.56 +YPT I1 PT2 N1 91.07 2.46 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YPT acedrg 300 "dictionary generator" -YPT acedrg_database 12 "data source" -YPT rdkit 2019.09.1 "Chemoinformatics tool" -YPT servalcat 0.4.88 'optimization tool' +YPT acedrg 311 'dictionary generator' +YPT 'acedrg_database' 12 'data source' +YPT rdkit 2019.09.1 'Chemoinformatics tool' +YPT servalcat 0.4.93 'optimization tool' +YPT metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YWR.cif b/y/YWR.cif new file mode 100644 index 0000000000..2dfbb8a51a --- /dev/null +++ b/y/YWR.cif @@ -0,0 +1,394 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +YWR YWR K2[Ru2(DAniF)(CO3)3] NON-POLYMER 47 31 . + +data_comp_YWR +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +YWR RU2 RU2 RU RU 4.00 -36.861 -2.102 -22.424 +YWR RU1 RU1 RU RU 4.00 -34.890 -3.034 -21.711 +YWR O6 O6 O OC -1 -36.104 -0.187 -21.878 +YWR O1 O1 O OC -1 -35.672 -5.031 -22.226 +YWR O2 O2 O OC -1 -37.590 -4.136 -22.915 +YWR O5 O5 O OC -1 -34.211 -1.083 -21.191 +YWR O3 O3 O OC -1 -35.727 -3.163 -19.721 +YWR O4 O4 O OC -1 -37.630 -2.257 -20.416 +YWR N2 N2 N N -1 -36.303 -1.929 -24.085 +YWR N1 N1 N N -1 -34.143 -2.940 -23.303 +YWR C1 C1 C C 0 -36.943 -5.099 -22.370 +YWR C7 C7 C CH2 0 -35.138 -2.794 -24.396 +YWR C3 C3 C C 0 -37.003 -3.094 -19.681 +YWR C23 C23 C CH3 0 -27.683 -4.049 -22.805 +YWR C5 C5 C C 0 -35.232 -0.354 -20.962 +YWR O9 O9 O O 0 -37.571 -6.136 -21.969 +YWR C20 C20 C CR16 0 -37.058 -1.487 -26.426 +YWR C9 C9 C CR16 0 -32.105 -3.465 -24.668 +YWR C10 C10 C CR16 0 -30.751 -3.721 -24.709 +YWR C15 C15 C CR6 0 -37.122 -1.272 -25.034 +YWR C8 C8 C CR6 0 -32.761 -3.215 -23.444 +YWR O11 O11 O O 0 -35.382 0.201 -19.821 +YWR C13 C13 C CR16 0 -31.987 -3.231 -22.281 +YWR C16 C16 C CR16 0 -38.030 -0.317 -24.570 +YWR C17 C17 C CR16 0 -38.849 0.374 -25.444 +YWR C11 C11 C CR6 0 -29.998 -3.732 -23.548 +YWR O8 O8 O O 0 -28.679 -4.007 -23.830 +YWR C22 C22 C CH3 0 -39.763 0.859 -28.947 +YWR C12 C12 C CR16 0 -30.629 -3.486 -22.329 +YWR O10 O10 O O 0 -37.656 -3.868 -18.903 +YWR C18 C18 C CR6 0 -38.786 0.142 -26.811 +YWR C19 C19 C CR16 0 -37.880 -0.799 -27.294 +YWR O7 O7 O O 0 -39.675 0.922 -27.517 +YWR H1 H1 H H 0 -34.685 -2.430 -25.184 +YWR H2 H2 H H 0 -35.465 -3.685 -24.644 +YWR H3 H3 H H 0 -27.645 -3.189 -22.355 +YWR H4 H4 H H 0 -26.819 -4.245 -23.202 +YWR H5 H5 H H 0 -27.909 -4.741 -22.163 +YWR H6 H6 H H 0 -36.458 -2.121 -26.775 +YWR H7 H7 H H 0 -32.593 -3.463 -25.471 +YWR H8 H8 H H 0 -30.333 -3.886 -25.538 +YWR H9 H9 H H 0 -32.398 -3.065 -21.450 +YWR H10 H10 H H 0 -38.090 -0.145 -23.647 +YWR H11 H11 H H 0 -39.458 1.008 -25.107 +YWR H12 H12 H H 0 -38.903 1.088 -29.336 +YWR H13 H13 H H 0 -40.435 1.487 -29.256 +YWR H14 H14 H H 0 -40.013 -0.040 -29.217 +YWR H15 H15 H H 0 -30.135 -3.491 -21.527 +YWR H16 H16 H H 0 -37.819 -0.973 -28.217 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +YWR O6 O(COO) +YWR O1 O(COO) +YWR O2 O(COO) +YWR O5 O(COO) +YWR O3 O(COO) +YWR O4 O(COO) +YWR N2 N(C[6a]C[6a]2)(CHHN) +YWR N1 N(C[6a]C[6a]2)(CHHN) +YWR C1 C(O)3 +YWR C7 C(NC[6a])2(H)2 +YWR C3 C(O)3 +YWR C23 C(OC[6a])(H)3 +YWR C5 C(O)3 +YWR O9 O(COO) +YWR C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YWR C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YWR C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YWR C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YWR C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +YWR O11 O(COO) +YWR C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YWR C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|O<2>} +YWR C17 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YWR C11 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YWR O8 O(C[6a]C[6a]2)(CH3) +YWR C22 C(OC[6a])(H)3 +YWR C12 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YWR O10 O(COO) +YWR C18 C[6a](C[6a]C[6a]H)2(OC){1|C<3>,2|H<1>} +YWR C19 C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>} +YWR O7 O(C[6a]C[6a]2)(CH3) +YWR H1 H(CHNN) +YWR H2 H(CHNN) +YWR H3 H(CHHO) +YWR H4 H(CHHO) +YWR H5 H(CHHO) +YWR H6 H(C[6a]C[6a]2) +YWR H7 H(C[6a]C[6a]2) +YWR H8 H(C[6a]C[6a]2) +YWR H9 H(C[6a]C[6a]2) +YWR H10 H(C[6a]C[6a]2) +YWR H11 H(C[6a]C[6a]2) +YWR H12 H(CHHO) +YWR H13 H(CHHO) +YWR H14 H(CHHO) +YWR H15 H(C[6a]C[6a]2) +YWR H16 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +YWR N2 RU2 SINGLE n 1.74 0.04 1.74 0.04 +YWR O2 RU2 SINGLE n 2.1 0.1 2.1 0.1 +YWR N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +YWR O1 RU1 SINGLE n 2.1 0.1 2.1 0.1 +YWR RU2 O6 SINGLE n 2.1 0.1 2.1 0.1 +YWR RU2 O4 SINGLE n 2.1 0.1 2.1 0.1 +YWR RU1 O5 SINGLE n 2.1 0.1 2.1 0.1 +YWR RU1 O3 SINGLE n 2.1 0.1 2.1 0.1 +YWR C22 O7 SINGLE n 1.424 0.0142 1.424 0.0142 +YWR C18 O7 SINGLE n 1.369 0.0100 1.369 0.0100 +YWR C18 C19 SINGLE y 1.385 0.0121 1.385 0.0121 +YWR C20 C19 DOUBLE y 1.381 0.0100 1.381 0.0100 +YWR C17 C18 DOUBLE y 1.385 0.0121 1.385 0.0121 +YWR C20 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +YWR C16 C17 SINGLE y 1.381 0.0100 1.381 0.0100 +YWR C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +YWR N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +YWR C9 C10 DOUBLE y 1.381 0.0100 1.381 0.0100 +YWR C10 C11 SINGLE y 1.385 0.0121 1.385 0.0121 +YWR C9 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +YWR C11 O8 SINGLE n 1.369 0.0100 1.369 0.0100 +YWR C23 O8 SINGLE n 1.424 0.0142 1.424 0.0142 +YWR N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YWR N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +YWR C11 C12 DOUBLE y 1.385 0.0121 1.385 0.0121 +YWR C1 O9 DOUBLE n 1.277 0.0200 1.277 0.0200 +YWR N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +YWR C8 C13 DOUBLE y 1.396 0.0192 1.396 0.0192 +YWR O2 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR O1 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR C13 C12 SINGLE y 1.381 0.0100 1.381 0.0100 +YWR O6 C5 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR O4 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR O5 C5 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR C5 O11 DOUBLE n 1.277 0.0200 1.277 0.0200 +YWR O3 C3 SINGLE n 1.277 0.0200 1.277 0.0200 +YWR C3 O10 DOUBLE n 1.277 0.0200 1.277 0.0200 +YWR C7 H1 SINGLE n 1.092 0.0100 0.981 0.0173 +YWR C7 H2 SINGLE n 1.092 0.0100 0.981 0.0173 +YWR C23 H3 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C23 H4 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C23 H5 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C20 H6 SINGLE n 1.085 0.0150 0.942 0.0165 +YWR C9 H7 SINGLE n 1.085 0.0150 0.942 0.0165 +YWR C10 H8 SINGLE n 1.085 0.0150 0.942 0.0141 +YWR C13 H9 SINGLE n 1.085 0.0150 0.942 0.0165 +YWR C16 H10 SINGLE n 1.085 0.0150 0.942 0.0165 +YWR C17 H11 SINGLE n 1.085 0.0150 0.942 0.0141 +YWR C22 H12 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C22 H13 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C22 H14 SINGLE n 1.092 0.0100 0.971 0.0159 +YWR C12 H15 SINGLE n 1.085 0.0150 0.942 0.0141 +YWR C19 H16 SINGLE n 1.085 0.0150 0.942 0.0141 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +YWR RU2 N2 C15 119.0595 5.0 +YWR RU2 N2 C7 119.0595 5.0 +YWR RU2 O2 C1 109.47 5.0 +YWR RU2 O6 C5 109.47 5.0 +YWR RU2 O4 C3 109.47 5.0 +YWR RU1 N1 C7 119.0595 5.0 +YWR RU1 N1 C8 119.0595 5.0 +YWR RU1 O1 C1 109.47 5.0 +YWR RU1 O5 C5 109.47 5.0 +YWR RU1 O3 C3 109.47 5.0 +YWR C15 N2 C7 121.881 3.00 +YWR C7 N1 C8 121.881 3.00 +YWR O9 C1 O2 120.000 2.46 +YWR O9 C1 O1 120.000 2.46 +YWR O2 C1 O1 120.000 2.46 +YWR N2 C7 N1 111.808 3.00 +YWR N2 C7 H1 109.454 1.50 +YWR N2 C7 H2 109.454 1.50 +YWR N1 C7 H1 109.454 1.50 +YWR N1 C7 H2 109.454 1.50 +YWR H1 C7 H2 108.281 2.24 +YWR O4 C3 O3 120.000 2.46 +YWR O4 C3 O10 120.000 2.46 +YWR O3 C3 O10 120.000 2.46 +YWR O8 C23 H3 109.437 1.50 +YWR O8 C23 H4 109.437 1.50 +YWR O8 C23 H5 109.437 1.50 +YWR H3 C23 H4 109.501 1.55 +YWR H3 C23 H5 109.501 1.55 +YWR H4 C23 H5 109.501 1.55 +YWR O6 C5 O5 120.000 2.46 +YWR O6 C5 O11 120.000 2.46 +YWR O5 C5 O11 120.000 2.46 +YWR C19 C20 C15 120.605 1.50 +YWR C19 C20 H6 119.775 1.50 +YWR C15 C20 H6 119.619 1.50 +YWR C10 C9 C8 120.605 1.50 +YWR C10 C9 H7 119.775 1.50 +YWR C8 C9 H7 119.619 1.50 +YWR C9 C10 C11 119.963 1.50 +YWR C9 C10 H8 119.975 1.50 +YWR C11 C10 H8 120.061 1.50 +YWR C20 C15 C16 119.000 1.62 +YWR C20 C15 N2 120.500 3.00 +YWR C16 C15 N2 120.500 3.00 +YWR C9 C8 N1 120.500 3.00 +YWR C9 C8 C13 119.000 1.62 +YWR N1 C8 C13 120.500 3.00 +YWR C8 C13 C12 120.605 1.50 +YWR C8 C13 H9 119.619 1.50 +YWR C12 C13 H9 119.775 1.50 +YWR C17 C16 C15 120.605 1.50 +YWR C17 C16 H10 119.775 1.50 +YWR C15 C16 H10 119.619 1.50 +YWR C18 C17 C16 119.963 1.50 +YWR C18 C17 H11 120.061 1.50 +YWR C16 C17 H11 119.975 1.50 +YWR C10 C11 O8 120.069 3.00 +YWR C10 C11 C12 119.862 1.50 +YWR O8 C11 C12 120.069 3.00 +YWR C11 O8 C23 117.513 1.50 +YWR O7 C22 H12 109.437 1.50 +YWR O7 C22 H13 109.437 1.50 +YWR O7 C22 H14 109.437 1.50 +YWR H12 C22 H13 109.501 1.55 +YWR H12 C22 H14 109.501 1.55 +YWR H13 C22 H14 109.501 1.55 +YWR C11 C12 C13 119.963 1.50 +YWR C11 C12 H15 120.061 1.50 +YWR C13 C12 H15 119.975 1.50 +YWR O7 C18 C19 120.069 3.00 +YWR O7 C18 C17 120.069 3.00 +YWR C19 C18 C17 119.862 1.50 +YWR C18 C19 C20 119.963 1.50 +YWR C18 C19 H16 120.061 1.50 +YWR C20 C19 H16 119.975 1.50 +YWR C22 O7 C18 117.513 1.50 +YWR N1 RU1 O1 90.0 5.0 +YWR N1 RU1 O5 90.0 5.0 +YWR N1 RU1 O3 180.0 5.0 +YWR O1 RU1 O5 180.0 5.0 +YWR O1 RU1 O3 90.0 5.0 +YWR O5 RU1 O3 90.0 5.0 +YWR N2 RU2 O2 90.0 5.0 +YWR N2 RU2 O6 90.0 5.0 +YWR N2 RU2 O4 180.0 5.0 +YWR O2 RU2 O6 180.0 5.0 +YWR O2 RU2 O4 90.0 5.0 +YWR O6 RU2 O4 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +YWR sp2_sp3_1 H3 C23 O8 C11 -60.000 20.0 3 +YWR const_0 N2 C15 C20 C19 180.000 0.0 1 +YWR const_1 C18 C19 C20 C15 0.000 0.0 1 +YWR const_2 C11 C10 C9 C8 0.000 0.0 1 +YWR const_3 N1 C8 C9 C10 180.000 0.0 1 +YWR const_4 C9 C10 C11 O8 180.000 0.0 1 +YWR const_5 N2 C15 C16 C17 180.000 0.0 1 +YWR const_6 C12 C13 C8 N1 180.000 0.0 1 +YWR const_7 C11 C12 C13 C8 0.000 0.0 1 +YWR const_8 C15 C16 C17 C18 0.000 0.0 1 +YWR const_9 C16 C17 C18 O7 180.000 0.0 1 +YWR sp2_sp2_1 C10 C11 O8 C23 180.000 5.0 2 +YWR const_10 O8 C11 C12 C13 180.000 0.0 1 +YWR sp2_sp3_2 H12 C22 O7 C18 -60.000 20.0 3 +YWR const_11 O7 C18 C19 C20 180.000 0.0 1 +YWR sp2_sp2_2 C19 C18 O7 C22 180.000 5.0 2 +YWR sp2_sp2_3 C20 C15 N2 C7 180.000 5.0 2 +YWR sp2_sp3_3 C15 N2 C7 N1 120.000 20.0 6 +YWR sp2_sp2_4 C9 C8 N1 C7 180.000 5.0 2 +YWR sp2_sp3_4 C8 N1 C7 N2 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +YWR plan-6 RU2 0.060 +YWR plan-6 N2 0.060 +YWR plan-6 C15 0.060 +YWR plan-6 C7 0.060 +YWR plan-7 RU1 0.060 +YWR plan-7 N1 0.060 +YWR plan-7 C7 0.060 +YWR plan-7 C8 0.060 +YWR plan-1 C15 0.020 +YWR plan-1 C16 0.020 +YWR plan-1 C17 0.020 +YWR plan-1 C18 0.020 +YWR plan-1 C19 0.020 +YWR plan-1 C20 0.020 +YWR plan-1 H10 0.020 +YWR plan-1 H11 0.020 +YWR plan-1 H16 0.020 +YWR plan-1 H6 0.020 +YWR plan-1 N2 0.020 +YWR plan-1 O7 0.020 +YWR plan-2 C10 0.020 +YWR plan-2 C11 0.020 +YWR plan-2 C12 0.020 +YWR plan-2 C13 0.020 +YWR plan-2 C8 0.020 +YWR plan-2 C9 0.020 +YWR plan-2 H15 0.020 +YWR plan-2 H7 0.020 +YWR plan-2 H8 0.020 +YWR plan-2 H9 0.020 +YWR plan-2 N1 0.020 +YWR plan-2 O8 0.020 +YWR plan-3 C1 0.020 +YWR plan-3 O1 0.020 +YWR plan-3 O2 0.020 +YWR plan-3 O9 0.020 +YWR plan-4 C3 0.020 +YWR plan-4 O10 0.020 +YWR plan-4 O3 0.020 +YWR plan-4 O4 0.020 +YWR plan-5 C5 0.020 +YWR plan-5 O11 0.020 +YWR plan-5 O5 0.020 +YWR plan-5 O6 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +YWR ring-1 C20 YES +YWR ring-1 C15 YES +YWR ring-1 C16 YES +YWR ring-1 C17 YES +YWR ring-1 C18 YES +YWR ring-1 C19 YES +YWR ring-2 C9 YES +YWR ring-2 C10 YES +YWR ring-2 C8 YES +YWR ring-2 C13 YES +YWR ring-2 C11 YES +YWR ring-2 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +YWR acedrg 311 'dictionary generator' +YWR 'acedrg_database' 12 'data source' +YWR rdkit 2019.09.1 'Chemoinformatics tool' +YWR servalcat 0.4.93 'optimization tool' +YWR metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YWV.cif b/y/YWV.cif index 630e85ed58..107ebcf6d0 100644 --- a/y/YWV.cif +++ b/y/YWV.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YWV YWV "[Ru2(DPhF)(Formate)]" NON-POLYMER 32 18 . data_comp_YWV - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,40 +20,40 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YWV RU1 RU1 RU RU 2.00 -34.463 -12.437 -20.853 -YWV RU2 RU2 RU RU 2.00 -35.618 -12.414 -22.079 -YWV N1 N1 N N -1 -34.333 -14.161 -20.621 -YWV O1 O1 O OC -1 -35.809 -12.353 -19.258 -YWV O2 O2 O OC -1 -37.309 -12.306 -21.027 -YWV N2 N2 N N -1 -35.944 -13.953 -22.448 -YWV C1 C1 C CH2 0 -37.144 -12.175 -19.642 -YWV C7 C7 C CH2 0 -35.227 -14.889 -21.550 -YWV C20 C20 C CR16 0 -37.169 -15.539 -23.942 -YWV C9 C9 C CR16 0 -32.736 -13.728 -18.900 -YWV C10 C10 C CR16 0 -31.854 -14.140 -17.916 -YWV C15 C15 C CR6 0 -36.805 -14.243 -23.523 -YWV C8 C8 C CR6 0 -33.461 -14.667 -19.642 -YWV C13 C13 C CR16 0 -33.264 -16.033 -19.356 -YWV C16 C16 C CR16 0 -37.337 -13.152 -24.224 -YWV C17 C17 C CR16 0 -38.191 -13.354 -25.293 -YWV C11 C11 C CR16 0 -31.676 -15.477 -17.651 -YWV C12 C12 C CR16 0 -32.377 -16.418 -18.367 -YWV C18 C18 C CR16 0 -38.533 -14.625 -25.687 -YWV C19 C19 C CR16 0 -38.025 -15.712 -25.015 -YWV H1 H1 H H 0 -37.704 -12.841 -19.185 -YWV H2 H2 H H 0 -37.449 -11.284 -19.360 -YWV H3 H3 H H 0 -34.697 -15.514 -22.088 -YWV H4 H4 H H 0 -35.879 -15.409 -21.033 -YWV H5 H5 H H 0 -36.830 -16.293 -23.493 -YWV H6 H6 H H 0 -32.849 -12.809 -19.071 -YWV H7 H7 H H 0 -31.373 -13.495 -17.424 -YWV H8 H8 H H 0 -33.737 -16.689 -19.837 -YWV H9 H9 H H 0 -37.111 -12.276 -23.965 -YWV H10 H10 H H 0 -38.540 -12.610 -25.755 -YWV H11 H11 H H 0 -31.072 -15.748 -16.978 -YWV H12 H12 H H 0 -32.254 -17.335 -18.184 -YWV H13 H13 H H 0 -39.117 -14.753 -26.418 -YWV H14 H14 H H 0 -38.260 -16.584 -25.286 +YWV RU2 RU2 RU RU 2.00 -36.016 -12.024 -22.040 +YWV RU1 RU1 RU RU 2.00 -34.410 -12.203 -20.695 +YWV N1 N1 N N -1 -34.772 -13.864 -20.289 +YWV O1 O1 O OC -1 -35.723 -11.484 -19.161 +YWV O2 O2 O OC -1 -37.388 -11.390 -20.731 +YWV N2 N2 N N -1 -36.484 -13.578 -22.032 +YWV C1 C1 C CH2 0 -36.740 -10.691 -19.706 +YWV C7 C7 C CH2 0 -36.120 -14.264 -20.764 +YWV C20 C20 C CR16 0 -36.858 -15.464 -23.646 +YWV C9 C9 C CR16 0 -32.619 -13.965 -19.253 +YWV C10 C10 C CR16 0 -31.659 -14.598 -18.483 +YWV C15 C15 C CR6 0 -36.907 -14.105 -23.269 +YWV C8 C8 C CR6 0 -33.853 -14.580 -19.497 +YWV C13 C13 C CR16 0 -34.084 -15.849 -18.926 +YWV C16 C16 C CR16 0 -37.376 -13.181 -24.212 +YWV C17 C17 C CR16 0 -37.808 -13.604 -25.456 +YWV C11 C11 C CR16 0 -31.902 -15.837 -17.939 +YWV C12 C12 C CR16 0 -33.109 -16.459 -18.160 +YWV C18 C18 C CR16 0 -37.762 -14.935 -25.800 +YWV C19 C19 C CR16 0 -37.290 -15.860 -24.898 +YWV H1 H1 H H 0 -37.388 -10.456 -19.005 +YWV H2 H2 H H 0 -36.356 -9.859 -20.063 +YWV H3 H3 H H 0 -36.143 -15.234 -20.895 +YWV H4 H4 H H 0 -36.782 -14.041 -20.076 +YWV H5 H5 H H 0 -36.538 -16.109 -23.040 +YWV H6 H6 H H 0 -32.438 -13.118 -19.620 +YWV H7 H7 H H 0 -30.832 -14.173 -18.330 +YWV H8 H8 H H 0 -34.904 -16.288 -19.070 +YWV H9 H9 H H 0 -37.420 -12.268 -23.989 +YWV H10 H10 H H 0 -38.131 -12.971 -26.076 +YWV H11 H11 H H 0 -31.242 -16.261 -17.414 +YWV H12 H12 H H 0 -33.274 -17.309 -17.787 +YWV H13 H13 H H 0 -38.055 -15.213 -26.653 +YWV H14 H14 H H 0 -37.260 -16.772 -25.134 loop_ _chem_comp_acedrg.comp_id @@ -103,10 +102,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YWV N2 RU2 SING n 1.6 0.05 1.6 0.05 -YWV RU2 O2 SING n 1.99 0.05 1.99 0.05 -YWV N1 RU1 SING n 1.74 0.04 1.74 0.04 -YWV RU1 O1 SING n 2.1 0.1 2.1 0.1 +YWV N2 RU2 SINGLE n 1.6 0.05 1.6 0.05 +YWV RU2 O2 SINGLE n 1.99 0.05 1.99 0.05 +YWV N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +YWV RU1 O1 SINGLE n 2.1 0.1 2.1 0.1 YWV C17 C18 DOUBLE y 1.376 0.0151 1.376 0.0151 YWV C18 C19 SINGLE y 1.377 0.0146 1.377 0.0146 YWV C16 C17 SINGLE y 1.383 0.0107 1.383 0.0107 @@ -218,40 +217,34 @@ _chem_comp_tor.value_angle_esd _chem_comp_tor.period YWV sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 YWV sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 -YWV const_0 C12 C13 C8 C9 0.000 0.0 1 -YWV const_1 H8 C13 C8 N1 0.000 0.0 1 -YWV const_2 C11 C12 C13 C8 0.000 0.0 1 -YWV const_3 H12 C12 C13 H8 0.000 0.0 1 -YWV const_4 C15 C16 C17 C18 0.000 0.0 1 -YWV const_5 H9 C16 C17 H10 0.000 0.0 1 -YWV const_6 C16 C17 C18 C19 0.000 0.0 1 -YWV const_7 H10 C17 C18 H13 0.000 0.0 1 -YWV const_8 C10 C11 C12 C13 0.000 0.0 1 -YWV const_9 H11 C11 C12 H12 0.000 0.0 1 -YWV const_10 C17 C18 C19 C20 0.000 0.0 1 -YWV const_11 H13 C18 C19 H14 0.000 0.0 1 +YWV const_0 C12 C13 C8 N1 180.000 0.0 1 +YWV const_1 C11 C12 C13 C8 0.000 0.0 1 +YWV const_2 C15 C16 C17 C18 0.000 0.0 1 +YWV const_3 C16 C17 C18 C19 0.000 0.0 1 +YWV const_4 C10 C11 C12 C13 0.000 0.0 1 +YWV const_5 C17 C18 C19 C20 0.000 0.0 1 YWV sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 YWV sp2_sp2_2 C16 C15 N2 C7 180.000 5.0 2 -YWV const_12 C18 C19 C20 C15 0.000 0.0 1 -YWV const_13 H14 C19 C20 H5 0.000 0.0 1 -YWV const_14 C16 C15 C20 C19 0.000 0.0 1 -YWV const_15 N2 C15 C20 H5 0.000 0.0 1 -YWV const_16 C13 C8 C9 C10 0.000 0.0 1 -YWV const_17 N1 C8 C9 H6 0.000 0.0 1 -YWV const_18 C11 C10 C9 C8 0.000 0.0 1 -YWV const_19 H7 C10 C9 H6 0.000 0.0 1 -YWV const_20 C9 C10 C11 C12 0.000 0.0 1 -YWV const_21 H7 C10 C11 H11 0.000 0.0 1 -YWV const_22 C20 C15 C16 C17 0.000 0.0 1 -YWV const_23 N2 C15 C16 H9 0.000 0.0 1 +YWV const_6 C18 C19 C20 C15 0.000 0.0 1 +YWV const_7 N2 C15 C20 C19 180.000 0.0 1 +YWV const_8 N1 C8 C9 C10 180.000 0.0 1 +YWV const_9 C11 C10 C9 C8 0.000 0.0 1 +YWV const_10 C9 C10 C11 C12 0.000 0.0 1 +YWV const_11 N2 C15 C16 C17 180.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd -YWV plan-2 RU2 0.020 -YWV plan-1 RU1 0.020 +YWV plan-3 RU2 0.060 +YWV plan-3 N2 0.060 +YWV plan-3 C15 0.060 +YWV plan-3 C7 0.060 +YWV plan-4 RU1 0.060 +YWV plan-4 N1 0.060 +YWV plan-4 C7 0.060 +YWV plan-4 C8 0.060 YWV plan-1 C10 0.020 YWV plan-1 C11 0.020 YWV plan-1 C12 0.020 @@ -300,8 +293,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YWV acedrg 292 'dictionary generator' +YWV acedrg 311 'dictionary generator' YWV 'acedrg_database' 12 'data source' YWV rdkit 2019.09.1 'Chemoinformatics tool' -YWV servalcat 0.4.69 'optimization tool' -YWV metalCoord 0.1.19 'metal coordination analysis' +YWV servalcat 0.4.93 'optimization tool' +YWV metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YXX.cif b/y/YXX.cif index 2c83f962a4..d63b41f5e2 100644 --- a/y/YXX.cif +++ b/y/YXX.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YXX YXX chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium NON-POLYMER 48 26 . data_comp_YXX - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,55 +20,55 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YXX RU RU RU RU 1.00 -27.821 6.716 -26.069 -YXX CAL CAL C CR16 0 -25.977 3.224 -27.589 -YXX CAH CAH C CR16 0 -26.192 3.097 -28.941 -YXX CAF CAF C CR16 0 -27.000 4.002 -29.599 -YXX CAJ CAJ C CR16 0 -27.574 5.015 -28.873 -YXX NAU NAU N NRD6 0 -27.393 5.180 -27.553 -YXX CBA CBA C CR6 0 -26.613 4.287 -26.923 -YXX NBF NBF N NH0 0 -26.450 4.506 -25.548 -YXX CBB CBB C CR6 0 -25.453 5.431 -25.194 -YXX CAM CAM C CR16 0 -24.121 5.037 -24.972 -YXX CAI CAI C CR16 0 -23.212 6.014 -24.640 -YXX CAG CAG C CR16 0 -23.616 7.331 -24.554 -YXX CAK CAK C CR16 0 -24.934 7.628 -24.801 -YXX NAV NAV N NRD6 0 -25.856 6.709 -25.127 -YXX CAR CAR C CH2 0 -27.358 3.892 -24.565 -YXX CAP CAP C CH2 0 -26.675 2.962 -23.554 -YXX CAN CAN C CH2 0 -26.155 1.619 -24.070 -YXX CAO CAO C CH2 0 -27.115 0.430 -23.991 -YXX CAQ CAQ C CH2 0 -26.534 -0.903 -24.438 -YXX NBE NBE N NR5 0 -27.558 -1.880 -24.839 -YXX CAZ CAZ C CR5 0 -28.154 -2.782 -23.971 -YXX OAD OAD O O 0 -27.833 -2.955 -22.790 -YXX CAY CAY C CR5 0 -28.044 -1.996 -26.132 -YXX OAC OAC O O 0 -27.677 -1.315 -27.097 -YXX CAT CAT C CH2 0 -29.085 -3.076 -26.154 -YXX CBD CBD C CH2 0 -29.241 -3.502 -24.711 -YXX CL CL CL CL -1 -28.443 8.433 -24.496 -YXX H1 H1 H H 0 -25.429 2.616 -27.125 -YXX H2 H2 H H 0 -25.783 2.391 -29.415 -YXX H3 H3 H H 0 -27.154 3.927 -30.526 -YXX H4 H4 H H 0 -28.127 5.633 -29.322 -YXX H5 H5 H H 0 -23.863 4.133 -25.031 -YXX H6 H6 H H 0 -22.313 5.780 -24.476 -YXX H7 H7 H H 0 -23.003 8.011 -24.330 -YXX H8 H8 H H 0 -25.210 8.528 -24.742 -YXX H9 H9 H H 0 -28.055 3.381 -25.045 -YXX H10 H10 H H 0 -27.814 4.613 -24.067 -YXX H11 H11 H H 0 -27.302 2.792 -22.816 -YXX H12 H12 H H 0 -25.914 3.440 -23.157 -YXX H13 H13 H H 0 -25.346 1.392 -23.561 -YXX H14 H14 H H 0 -25.877 1.726 -25.005 -YXX H15 H15 H H 0 -27.902 0.627 -24.543 -YXX H21 H21 H H 0 -27.423 0.338 -23.063 -YXX H16 H16 H H 0 -26.003 -1.285 -23.704 -YXX H22 H22 H H 0 -25.924 -0.760 -25.196 -YXX H17 H17 H H 0 -28.792 -3.822 -26.706 -YXX H18 H18 H H 0 -29.925 -2.735 -26.508 -YXX H19 H19 H H 0 -30.116 -3.249 -24.368 -YXX H20 H20 H H 0 -29.137 -4.466 -24.621 +YXX RU RU RU RU 1.00 -26.585 7.407 -26.817 +YXX CAL CAL C CR16 0 -26.741 3.655 -28.390 +YXX CAH CAH C CR16 0 -27.005 3.971 -29.702 +YXX CAF CAF C CR16 0 -26.932 5.277 -30.130 +YXX CAJ CAJ C CR16 0 -26.576 6.234 -29.226 +YXX NAU NAU N NRD6 1 -26.322 5.978 -27.934 +YXX CBA CBA C CR6 0 -26.350 4.699 -27.508 +YXX NBF NBF N NH0 0 -26.056 4.501 -26.075 +YXX CBB CBB C CR6 0 -25.147 5.449 -25.401 +YXX CAM CAM C CR16 0 -24.342 5.113 -24.279 +YXX CAI CAI C CR16 0 -23.549 6.092 -23.727 +YXX CAG CAG C CR16 0 -23.579 7.375 -24.226 +YXX CAK CAK C CR16 0 -24.397 7.635 -25.287 +YXX NAV NAV N NRD6 1 -25.194 6.718 -25.854 +YXX CAR CAR C CH2 0 -26.578 3.316 -25.356 +YXX CAP CAP C CH2 0 -25.675 2.077 -25.449 +YXX CAN CAN C CH2 0 -26.357 0.707 -25.501 +YXX CAO CAO C CH2 0 -26.878 0.123 -24.183 +YXX CAQ CAQ C CH2 0 -26.711 -1.374 -23.954 +YXX NBE NBE N NR5 0 -27.964 -2.138 -24.067 +YXX CAZ CAZ C CR5 0 -28.806 -2.401 -22.998 +YXX OAD OAD O O 0 -28.635 -2.006 -21.839 +YXX CAY CAY C CR5 0 -28.438 -2.669 -25.256 +YXX OAC OAC O O 0 -27.891 -2.550 -26.358 +YXX CAT CAT C CH2 0 -29.710 -3.412 -24.972 +YXX CBD CBD C CH2 0 -29.943 -3.250 -23.486 +YXX CL CL CL CL -1 -28.500 6.707 -25.530 +YXX H1 H1 H H 0 -26.780 2.762 -28.106 +YXX H2 H2 H H 0 -27.244 3.286 -30.306 +YXX H3 H3 H H 0 -27.119 5.504 -31.026 +YXX H4 H4 H H 0 -26.532 7.130 -29.514 +YXX H5 H5 H H 0 -24.308 4.238 -23.944 +YXX H6 H6 H H 0 -22.990 5.882 -22.996 +YXX H7 H7 H H 0 -23.046 8.055 -23.849 +YXX H8 H8 H H 0 -24.424 8.514 -25.628 +YXX H9 H9 H H 0 -27.472 3.095 -25.714 +YXX H10 H10 H H 0 -26.698 3.547 -24.403 +YXX H11 H11 H H 0 -25.057 2.084 -24.685 +YXX H12 H12 H H 0 -25.118 2.160 -26.253 +YXX H13 H13 H H 0 -25.719 0.074 -25.897 +YXX H14 H14 H H 0 -27.113 0.763 -26.126 +YXX H15 H15 H H 0 -27.836 0.335 -24.119 +YXX H21 H21 H H 0 -26.435 0.588 -23.439 +YXX H16 H16 H H 0 -26.335 -1.520 -23.058 +YXX H22 H22 H H 0 -26.060 -1.744 -24.592 +YXX H17 H17 H H 0 -29.617 -4.352 -25.207 +YXX H18 H18 H H 0 -30.448 -3.034 -25.481 +YXX H19 H19 H H 0 -30.795 -2.812 -23.315 +YXX H20 H20 H H 0 -29.941 -4.114 -23.039 loop_ _chem_comp_tree.comp_id @@ -196,9 +195,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YXX NAV RU SING n 2.09 0.09 2.09 0.09 -YXX RU CL SING n 2.41 0.05 2.41 0.05 -YXX NAU RU SING n 2.09 0.09 2.09 0.09 +YXX NAV RU SINGLE n 2.09 0.09 2.09 0.09 +YXX RU CL SINGLE n 2.41 0.05 2.41 0.05 +YXX NAU RU SINGLE n 2.09 0.09 2.09 0.09 YXX CAL CAH DOUBLE y 1.374 0.0115 1.374 0.0115 YXX CAL CBA SINGLE y 1.405 0.0136 1.405 0.0136 YXX CAH CAF SINGLE y 1.379 0.0142 1.379 0.0142 @@ -256,95 +255,99 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YXX CAH CAL CBA 117.550 1.50 -YXX CAH CAL H1 121.210 1.50 -YXX CBA CAL H1 121.240 1.50 -YXX CAL CAH CAF 119.739 1.50 -YXX CAL CAH H2 119.846 1.50 -YXX CAF CAH H2 120.410 1.50 -YXX CAH CAF CAJ 118.344 1.50 -YXX CAH CAF H3 120.895 1.50 -YXX CAJ CAF H3 120.760 1.50 -YXX CAF CAJ NAU 123.737 1.50 -YXX CAF CAJ H4 118.470 1.50 -YXX NAU CAJ H4 117.784 1.50 -YXX CAJ NAU CBA 117.649 2.11 -YXX CAL CBA NAU 122.996 1.50 -YXX CAL CBA NBF 121.372 1.50 -YXX NAU CBA NBF 115.632 1.50 -YXX CBA NBF CBB 119.702 3.00 -YXX CBA NBF CAR 120.149 2.26 -YXX CBB NBF CAR 120.149 2.26 -YXX NBF CBB CAM 121.372 1.50 -YXX NBF CBB NAV 115.632 1.50 -YXX CAM CBB NAV 122.996 1.50 -YXX CBB CAM CAI 117.550 1.50 -YXX CBB CAM H5 121.240 1.50 -YXX CAI CAM H5 121.210 1.50 -YXX CAM CAI CAG 119.739 1.50 -YXX CAM CAI H6 119.846 1.50 -YXX CAG CAI H6 120.410 1.50 -YXX CAI CAG CAK 118.344 1.50 -YXX CAI CAG H7 120.895 1.50 -YXX CAK CAG H7 120.760 1.50 -YXX CAG CAK NAV 123.737 1.50 -YXX CAG CAK H8 118.470 1.50 -YXX NAV CAK H8 117.784 1.50 -YXX CBB NAV CAK 117.649 2.11 -YXX NBF CAR CAP 112.732 1.50 -YXX NBF CAR H9 108.990 1.50 -YXX NBF CAR H10 108.990 1.50 -YXX CAP CAR H9 108.953 1.50 -YXX CAP CAR H10 108.953 1.50 -YXX H9 CAR H10 107.766 1.50 -YXX CAR CAP CAN 113.054 3.00 -YXX CAR CAP H11 109.196 1.50 -YXX CAR CAP H12 109.196 1.50 -YXX CAN CAP H11 108.993 1.92 -YXX CAN CAP H12 108.993 1.92 -YXX H11 CAP H12 107.958 2.23 -YXX CAP CAN CAO 114.412 3.00 -YXX CAP CAN H13 108.819 1.50 -YXX CAP CAN H14 108.819 1.50 -YXX CAO CAN H13 108.684 1.50 -YXX CAO CAN H14 108.684 1.50 -YXX H13 CAN H14 107.566 1.82 -YXX CAN CAO CAQ 112.891 3.00 -YXX CAN CAO H15 108.999 1.50 -YXX CAN CAO H21 108.999 1.50 -YXX CAQ CAO H15 108.982 1.50 -YXX CAQ CAO H21 108.982 1.50 -YXX H15 CAO H21 107.807 1.50 -YXX CAO CAQ NBE 113.234 1.50 -YXX CAO CAQ H16 109.141 1.50 -YXX CAO CAQ H22 109.141 1.50 -YXX NBE CAQ H16 108.524 1.50 -YXX NBE CAQ H22 108.524 1.50 -YXX H16 CAQ H22 107.891 3.00 -YXX CAQ NBE CAZ 123.256 3.00 -YXX CAQ NBE CAY 123.256 3.00 -YXX CAZ NBE CAY 113.488 1.50 -YXX NBE CAZ OAD 124.210 1.50 -YXX NBE CAZ CBD 108.611 1.50 -YXX OAD CAZ CBD 127.179 2.53 -YXX NBE CAY OAC 124.210 1.50 -YXX NBE CAY CAT 108.611 1.50 -YXX OAC CAY CAT 127.179 2.53 -YXX CAY CAT CBD 105.304 1.50 -YXX CAY CAT H17 110.633 1.50 -YXX CAY CAT H18 110.633 1.50 -YXX CBD CAT H17 110.857 1.50 -YXX CBD CAT H18 110.857 1.50 -YXX H17 CAT H18 108.814 1.50 -YXX CAZ CBD CAT 105.304 1.50 -YXX CAZ CBD H19 110.633 1.50 -YXX CAZ CBD H20 110.633 1.50 -YXX CAT CBD H19 110.857 1.50 -YXX CAT CBD H20 110.857 1.50 -YXX H19 CBD H20 108.814 1.50 -YXX NAU RU NAV 90.0 5.0 -YXX NAU RU CL 180.0 5.0 -YXX NAV RU CL 90.0 5.0 +YXX RU NAV CBB 121.1755 5.0 +YXX RU NAV CAK 121.1755 5.0 +YXX RU NAU CAJ 121.1755 5.0 +YXX RU NAU CBA 121.1755 5.0 +YXX CAH CAL CBA 117.550 1.50 +YXX CAH CAL H1 121.210 1.50 +YXX CBA CAL H1 121.240 1.50 +YXX CAL CAH CAF 119.739 1.50 +YXX CAL CAH H2 119.846 1.50 +YXX CAF CAH H2 120.410 1.50 +YXX CAH CAF CAJ 118.344 1.50 +YXX CAH CAF H3 120.895 1.50 +YXX CAJ CAF H3 120.760 1.50 +YXX CAF CAJ NAU 123.737 1.50 +YXX CAF CAJ H4 118.470 1.50 +YXX NAU CAJ H4 117.784 1.50 +YXX CAJ NAU CBA 117.649 2.11 +YXX CAL CBA NAU 122.996 1.50 +YXX CAL CBA NBF 121.372 1.50 +YXX NAU CBA NBF 115.632 1.50 +YXX CBA NBF CBB 119.702 3.00 +YXX CBA NBF CAR 120.149 2.26 +YXX CBB NBF CAR 120.149 2.26 +YXX NBF CBB CAM 121.372 1.50 +YXX NBF CBB NAV 115.632 1.50 +YXX CAM CBB NAV 122.996 1.50 +YXX CBB CAM CAI 117.550 1.50 +YXX CBB CAM H5 121.240 1.50 +YXX CAI CAM H5 121.210 1.50 +YXX CAM CAI CAG 119.739 1.50 +YXX CAM CAI H6 119.846 1.50 +YXX CAG CAI H6 120.410 1.50 +YXX CAI CAG CAK 118.344 1.50 +YXX CAI CAG H7 120.895 1.50 +YXX CAK CAG H7 120.760 1.50 +YXX CAG CAK NAV 123.737 1.50 +YXX CAG CAK H8 118.470 1.50 +YXX NAV CAK H8 117.784 1.50 +YXX CBB NAV CAK 117.649 2.11 +YXX NBF CAR CAP 112.732 1.50 +YXX NBF CAR H9 108.990 1.50 +YXX NBF CAR H10 108.990 1.50 +YXX CAP CAR H9 108.953 1.50 +YXX CAP CAR H10 108.953 1.50 +YXX H9 CAR H10 107.766 1.50 +YXX CAR CAP CAN 113.054 3.00 +YXX CAR CAP H11 109.196 1.50 +YXX CAR CAP H12 109.196 1.50 +YXX CAN CAP H11 108.993 1.92 +YXX CAN CAP H12 108.993 1.92 +YXX H11 CAP H12 107.958 2.23 +YXX CAP CAN CAO 114.412 3.00 +YXX CAP CAN H13 108.819 1.50 +YXX CAP CAN H14 108.819 1.50 +YXX CAO CAN H13 108.684 1.50 +YXX CAO CAN H14 108.684 1.50 +YXX H13 CAN H14 107.566 1.82 +YXX CAN CAO CAQ 112.891 3.00 +YXX CAN CAO H15 108.999 1.50 +YXX CAN CAO H21 108.999 1.50 +YXX CAQ CAO H15 108.982 1.50 +YXX CAQ CAO H21 108.982 1.50 +YXX H15 CAO H21 107.807 1.50 +YXX CAO CAQ NBE 113.234 1.50 +YXX CAO CAQ H16 109.141 1.50 +YXX CAO CAQ H22 109.141 1.50 +YXX NBE CAQ H16 108.524 1.50 +YXX NBE CAQ H22 108.524 1.50 +YXX H16 CAQ H22 107.891 3.00 +YXX CAQ NBE CAZ 123.256 3.00 +YXX CAQ NBE CAY 123.256 3.00 +YXX CAZ NBE CAY 113.488 1.50 +YXX NBE CAZ OAD 124.210 1.50 +YXX NBE CAZ CBD 108.611 1.50 +YXX OAD CAZ CBD 127.179 2.53 +YXX NBE CAY OAC 124.210 1.50 +YXX NBE CAY CAT 108.611 1.50 +YXX OAC CAY CAT 127.179 2.53 +YXX CAY CAT CBD 105.304 1.50 +YXX CAY CAT H17 110.633 1.50 +YXX CAY CAT H18 110.633 1.50 +YXX CBD CAT H17 110.857 1.50 +YXX CBD CAT H18 110.857 1.50 +YXX H17 CAT H18 108.814 1.50 +YXX CAZ CBD CAT 105.304 1.50 +YXX CAZ CBD H19 110.633 1.50 +YXX CAZ CBD H20 110.633 1.50 +YXX CAT CBD H19 110.857 1.50 +YXX CAT CBD H20 110.857 1.50 +YXX H19 CBD H20 108.814 1.50 +YXX NAU RU NAV 101.54 5.0 +YXX NAU RU CL 101.53 5.0 +YXX NAV RU CL 101.54 5.0 loop_ _chem_comp_tor.comp_id @@ -356,49 +359,45 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YXX const_sp2_sp2_1 CAF CAH CAL CBA 0.000 0.0 1 -YXX const_sp2_sp2_4 H2 CAH CAL H1 0.000 0.0 1 -YXX const_39 CAH CAL CBA NAU 0.000 0.0 1 -YXX const_42 H1 CAL CBA NBF 0.000 0.0 1 -YXX const_29 CAI CAG CAK NAV 0.000 0.0 1 -YXX const_32 H7 CAG CAK H8 0.000 0.0 1 -YXX const_33 CAG CAK NAV CBB 0.000 0.0 1 -YXX sp3_sp3_10 CAN CAP CAR NBF 180.000 10.0 3 -YXX sp3_sp3_19 CAO CAN CAP CAR 180.000 10.0 3 -YXX sp3_sp3_28 CAP CAN CAO CAQ 180.000 10.0 3 -YXX sp3_sp3_37 CAN CAO CAQ NBE 180.000 10.0 3 -YXX sp2_sp3_20 CAZ NBE CAQ CAO -90.000 20.0 6 -YXX sp2_sp2_35 CBD CAZ NBE CAY 0.000 5.0 1 -YXX sp2_sp2_38 OAD CAZ NBE CAQ 0.000 5.0 1 -YXX sp2_sp2_53 CAT CAY NBE CAZ 0.000 5.0 1 -YXX sp2_sp2_56 OAC CAY NBE CAQ 0.000 5.0 1 -YXX sp2_sp3_4 OAD CAZ CBD CAT 180.000 20.0 6 -YXX const_sp2_sp2_5 CAJ CAF CAH CAL 0.000 0.0 1 -YXX const_sp2_sp2_8 H3 CAF CAH H2 0.000 0.0 1 -YXX sp2_sp3_10 OAC CAY CAT CBD 180.000 20.0 6 -YXX sp3_sp3_1 CAY CAT CBD CAZ 60.000 10.0 3 -YXX const_sp2_sp2_9 CAH CAF CAJ NAU 0.000 0.0 1 -YXX const_12 H3 CAF CAJ H4 0.000 0.0 1 -YXX const_13 CAF CAJ NAU CBA 0.000 0.0 1 -YXX const_15 CAL CBA NAU CAJ 0.000 0.0 1 -YXX sp2_sp2_43 CAL CBA NBF CAR 180.000 5.0 2 -YXX sp2_sp2_46 NAU CBA NBF CBB 180.000 5.0 2 -YXX sp2_sp3_14 CBA NBF CAR CAP 120.000 20.0 6 -YXX sp2_sp2_47 CAM CBB NBF CAR 180.000 5.0 2 -YXX sp2_sp2_50 NAV CBB NBF CBA 180.000 5.0 2 -YXX const_51 CAM CBB NAV CAK 0.000 0.0 1 -YXX const_17 CAI CAM CBB NAV 0.000 0.0 1 -YXX const_20 H5 CAM CBB NBF 0.000 0.0 1 -YXX const_21 CAG CAI CAM CBB 0.000 0.0 1 -YXX const_24 H6 CAI CAM H5 0.000 0.0 1 -YXX const_25 CAK CAG CAI CAM 0.000 0.0 1 -YXX const_28 H7 CAG CAI H6 0.000 0.0 1 +YXX const_0 CAF CAH CAL CBA 0.000 0.0 1 +YXX const_1 CAH CAL CBA NBF 180.000 0.0 1 +YXX const_2 CAI CAG CAK NAV 0.000 0.0 1 +YXX const_3 CAG CAK NAV CBB 0.000 0.0 1 +YXX sp3_sp3_1 CAN CAP CAR NBF 180.000 10.0 3 +YXX sp3_sp3_2 CAO CAN CAP CAR 180.000 10.0 3 +YXX sp3_sp3_3 CAP CAN CAO CAQ 180.000 10.0 3 +YXX sp3_sp3_4 CAN CAO CAQ NBE 180.000 10.0 3 +YXX sp2_sp3_1 CAZ NBE CAQ CAO -90.000 20.0 6 +YXX sp2_sp2_1 OAD CAZ NBE CAQ 0.000 5.0 1 +YXX sp2_sp2_2 OAC CAY NBE CAQ 0.000 5.0 1 +YXX sp2_sp3_2 OAD CAZ CBD CAT 180.000 20.0 6 +YXX const_4 CAJ CAF CAH CAL 0.000 0.0 1 +YXX sp2_sp3_3 OAC CAY CAT CBD 180.000 20.0 6 +YXX sp3_sp3_5 CAY CAT CBD CAZ 60.000 10.0 3 +YXX const_5 CAH CAF CAJ NAU 0.000 0.0 1 +YXX const_6 CAF CAJ NAU CBA 0.000 0.0 1 +YXX const_7 NBF CBA NAU CAJ 180.000 0.0 1 +YXX sp2_sp2_3 CAL CBA NBF CAR 180.000 5.0 2 +YXX sp2_sp3_4 CBA NBF CAR CAP 120.000 20.0 6 +YXX sp2_sp2_4 CAM CBB NBF CAR 180.000 5.0 2 +YXX const_8 NBF CBB NAV CAK 180.000 0.0 1 +YXX const_9 CAI CAM CBB NBF 180.000 0.0 1 +YXX const_10 CAG CAI CAM CBB 0.000 0.0 1 +YXX const_11 CAK CAG CAI CAM 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YXX plan-7 RU 0.060 +YXX plan-7 NAV 0.060 +YXX plan-7 CBB 0.060 +YXX plan-7 CAK 0.060 +YXX plan-8 RU 0.060 +YXX plan-8 NAU 0.060 +YXX plan-8 CAJ 0.060 +YXX plan-8 CBA 0.060 YXX plan-1 CAF 0.020 YXX plan-1 CAH 0.020 YXX plan-1 CAJ 0.020 @@ -466,14 +465,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YXX acedrg 290 "dictionary generator" -YXX acedrg_database 12 "data source" -YXX rdkit 2019.09.1 "Chemoinformatics tool" -YXX servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YXX servalcat 0.4.62 'optimization tool' +YXX acedrg 311 'dictionary generator' +YXX 'acedrg_database' 12 'data source' +YXX rdkit 2019.09.1 'Chemoinformatics tool' +YXX servalcat 0.4.93 'optimization tool' +YXX metalCoord 0.1.63 'metal coordination analysis' diff --git a/y/YXZ.cif b/y/YXZ.cif index ed63122d15..db9eeff6c5 100644 --- a/y/YXZ.cif +++ b/y/YXZ.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level YXZ YXZ chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium NON-POLYMER 40 20 . data_comp_YXZ - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,47 +20,47 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -YXZ RU RU RU RU 1.00 -3.403 -11.793 -26.139 -YXZ CL CL CL CL -1 -2.986 -13.269 -24.279 -YXZ CAL CAL C CR16 0 -4.870 -8.429 -28.216 -YXZ CAH CAH C CR16 0 -4.624 -8.537 -29.564 -YXZ CAF CAF C CR16 0 -3.887 -9.599 -30.048 -YXZ CAJ CAJ C CR16 0 -3.413 -10.527 -29.154 -YXZ NAU NAU N NRD6 0 -3.628 -10.464 -27.831 -YXZ CBA CBA C CR6 0 -4.339 -9.421 -27.373 -YXZ NBF NBF N NH0 0 -4.541 -9.401 -25.989 -YXZ CBB CBB C CR6 0 -5.618 -10.146 -25.488 -YXZ CAM CAM C CR16 0 -6.861 -9.553 -25.197 -YXZ CAI CAI C CR16 0 -7.860 -10.366 -24.717 -YXZ CAG CAG C CR16 0 -7.629 -11.716 -24.547 -YXZ CAK CAK C CR16 0 -6.390 -12.213 -24.865 -YXZ NAV NAV N NRD6 0 -5.383 -11.459 -25.336 -YXZ CAR CAR C CH2 0 -3.619 -8.688 -25.094 -YXZ CAP CAP C CH2 0 -4.050 -7.246 -24.807 -YXZ CAN CAN C CH2 0 -3.177 -6.479 -23.811 -YXZ CAO CAO C CH2 0 -2.035 -5.653 -24.407 -YXZ CAQ CAQ C CH2 0 -1.098 -5.042 -23.379 -YXZ NBE NBE N N32 0 -0.173 -5.990 -22.740 -YXZ H1 H1 H H 0 -5.370 -7.710 -27.868 -YXZ H2 H2 H H 0 -4.963 -7.884 -30.156 -YXZ H3 H3 H H 0 -3.712 -9.686 -30.970 -YXZ H4 H4 H H 0 -2.909 -11.253 -29.484 -YXZ H5 H5 H H 0 -7.000 -8.629 -25.317 -YXZ H6 H6 H H 0 -8.703 -9.997 -24.506 -YXZ H7 H7 H H 0 -8.306 -12.285 -24.220 -YXZ H8 H8 H H 0 -6.231 -13.135 -24.749 -YXZ H9 H9 H H 0 -2.719 -8.678 -25.500 -YXZ H20 H20 H H 0 -3.557 -9.180 -24.239 -YXZ H10 H10 H H 0 -4.968 -7.259 -24.456 -YXZ H21 H21 H H 0 -4.081 -6.751 -25.656 -YXZ H11 H11 H H 0 -2.799 -7.118 -23.165 -YXZ H12 H12 H H 0 -3.759 -5.874 -23.300 -YXZ H13 H13 H H 0 -2.421 -4.929 -24.948 -YXZ H14 H14 H H 0 -1.508 -6.224 -25.009 -YXZ H15 H15 H H 0 -1.613 -4.589 -22.673 -YXZ H16 H16 H H 0 -0.557 -4.353 -23.824 -YXZ H17 H17 H H 0 0.282 -5.571 -22.113 -YXZ H18 H18 H H 0 0.407 -6.290 -23.333 +YXZ RU RU RU RU 1.00 -3.554 -12.587 -26.579 +YXZ CL CL CL CL -1 -3.226 -14.417 -25.032 +YXZ CAL CAL C CR16 0 -3.244 -8.828 -28.038 +YXZ CAH CAH C CR16 0 -2.872 -9.134 -29.326 +YXZ CAF CAF C CR16 0 -2.979 -10.424 -29.794 +YXZ CAJ CAJ C CR16 0 -3.478 -11.375 -28.954 +YXZ NAU NAU N NRD6 1 -3.835 -11.131 -27.684 +YXZ CBA CBA C CR6 0 -3.772 -9.866 -27.223 +YXZ NBF NBF N NH0 0 -4.197 -9.681 -25.819 +YXZ CBB CBB C CR6 0 -5.135 -10.660 -25.232 +YXZ CAM CAM C CR16 0 -6.034 -10.361 -24.172 +YXZ CAI CAI C CR16 0 -6.878 -11.353 -23.730 +YXZ CAG CAG C CR16 0 -6.860 -12.596 -24.322 +YXZ CAK CAK C CR16 0 -5.992 -12.806 -25.354 +YXZ NAV NAV N NRD6 1 -5.134 -11.879 -25.806 +YXZ CAR CAR C CH2 0 -3.770 -8.493 -25.044 +YXZ CAP CAP C CH2 0 -4.684 -7.271 -25.211 +YXZ CAN CAN C CH2 0 -4.364 -6.059 -24.335 +YXZ CAO CAO C CH2 0 -3.327 -5.079 -24.889 +YXZ CAQ CAQ C CH2 0 -3.082 -3.862 -24.014 +YXZ NBE NBE N N32 0 -2.378 -4.119 -22.748 +YXZ H1 H1 H H 0 -3.177 -7.946 -27.727 +YXZ H2 H2 H H 0 -2.536 -8.453 -29.888 +YXZ H3 H3 H H 0 -2.721 -10.644 -30.674 +YXZ H4 H4 H H 0 -3.545 -12.262 -29.267 +YXZ H5 H5 H H 0 -6.049 -9.517 -23.764 +YXZ H6 H6 H H 0 -7.473 -11.176 -23.019 +YXZ H7 H7 H H 0 -7.436 -13.282 -24.028 +YXZ H8 H8 H H 0 -5.970 -13.659 -25.755 +YXZ H9 H9 H H 0 -2.854 -8.242 -25.317 +YXZ H20 H20 H H 0 -3.730 -8.733 -24.087 +YXZ H10 H10 H H 0 -5.607 -7.543 -25.018 +YXZ H21 H21 H H 0 -4.671 -6.993 -26.153 +YXZ H11 H11 H H 0 -4.055 -6.377 -23.457 +YXZ H12 H12 H H 0 -5.201 -5.568 -24.178 +YXZ H13 H13 H H 0 -3.622 -4.772 -25.775 +YXZ H14 H14 H H 0 -2.476 -5.555 -25.009 +YXZ H15 H15 H H 0 -3.937 -3.420 -23.806 +YXZ H16 H16 H H 0 -2.545 -3.216 -24.525 +YXZ H17 H17 H H 0 -2.341 -3.372 -22.282 +YXZ H18 H18 H H 0 -1.549 -4.372 -22.912 loop_ _chem_comp_tree.comp_id @@ -170,9 +169,9 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -YXZ NAU RU SING n 2.09 0.09 2.09 0.09 -YXZ RU NAV SING n 2.09 0.09 2.09 0.09 -YXZ RU CL SING n 2.41 0.05 2.41 0.05 +YXZ NAU RU SINGLE n 2.09 0.09 2.09 0.09 +YXZ RU NAV SINGLE n 2.09 0.09 2.09 0.09 +YXZ RU CL SINGLE n 2.41 0.05 2.41 0.05 YXZ CAH CAF SINGLE y 1.379 0.0142 1.379 0.0142 YXZ CAF CAJ DOUBLE y 1.373 0.0197 1.373 0.0197 YXZ CAL CAH DOUBLE y 1.374 0.0115 1.374 0.0115 @@ -221,77 +220,81 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -YXZ CAH CAL CBA 117.550 1.50 -YXZ CAH CAL H1 121.210 1.50 -YXZ CBA CAL H1 121.240 1.50 -YXZ CAF CAH CAL 119.739 1.50 -YXZ CAF CAH H2 120.410 1.50 -YXZ CAL CAH H2 119.846 1.50 -YXZ CAH CAF CAJ 118.344 1.50 -YXZ CAH CAF H3 120.895 1.50 -YXZ CAJ CAF H3 120.760 1.50 -YXZ CAF CAJ NAU 123.737 1.50 -YXZ CAF CAJ H4 118.470 1.50 -YXZ NAU CAJ H4 117.784 1.50 -YXZ CAJ NAU CBA 117.649 2.11 -YXZ CAL CBA NAU 122.996 1.50 -YXZ CAL CBA NBF 121.372 1.50 -YXZ NAU CBA NBF 115.632 1.50 -YXZ CBA NBF CBB 119.702 3.00 -YXZ CBA NBF CAR 120.149 2.26 -YXZ CBB NBF CAR 120.149 2.26 -YXZ NBF CBB NAV 115.632 1.50 -YXZ NBF CBB CAM 121.372 1.50 -YXZ NAV CBB CAM 122.996 1.50 -YXZ CBB CAM CAI 117.550 1.50 -YXZ CBB CAM H5 121.240 1.50 -YXZ CAI CAM H5 121.210 1.50 -YXZ CAM CAI CAG 119.739 1.50 -YXZ CAM CAI H6 119.846 1.50 -YXZ CAG CAI H6 120.410 1.50 -YXZ CAK CAG CAI 118.344 1.50 -YXZ CAK CAG H7 120.760 1.50 -YXZ CAI CAG H7 120.895 1.50 -YXZ NAV CAK CAG 123.737 1.50 -YXZ NAV CAK H8 117.784 1.50 -YXZ CAG CAK H8 118.470 1.50 -YXZ CBB NAV CAK 117.649 2.11 -YXZ NBF CAR CAP 112.732 1.50 -YXZ NBF CAR H9 108.990 1.50 -YXZ NBF CAR H20 108.990 1.50 -YXZ CAP CAR H9 108.953 1.50 -YXZ CAP CAR H20 108.953 1.50 -YXZ H9 CAR H20 107.766 1.50 -YXZ CAR CAP CAN 113.054 3.00 -YXZ CAR CAP H10 109.196 1.50 -YXZ CAR CAP H21 109.196 1.50 -YXZ CAN CAP H10 108.993 1.92 -YXZ CAN CAP H21 108.993 1.92 -YXZ H10 CAP H21 107.958 2.23 -YXZ CAP CAN CAO 113.616 3.00 -YXZ CAP CAN H11 108.819 1.50 -YXZ CAP CAN H12 108.819 1.50 -YXZ CAO CAN H11 108.819 1.50 -YXZ CAO CAN H12 108.819 1.50 -YXZ H11 CAN H12 107.566 1.82 -YXZ CAN CAO CAQ 113.406 1.50 -YXZ CAN CAO H13 108.993 1.92 -YXZ CAN CAO H14 108.993 1.92 -YXZ CAQ CAO H13 108.846 1.54 -YXZ CAQ CAO H14 108.846 1.54 -YXZ H13 CAO H14 107.958 2.23 -YXZ CAO CAQ NBE 114.066 3.00 -YXZ CAO CAQ H15 109.277 3.00 -YXZ CAO CAQ H16 109.277 3.00 -YXZ NBE CAQ H15 108.448 3.00 -YXZ NBE CAQ H16 108.448 3.00 -YXZ H15 CAQ H16 107.705 3.00 -YXZ CAQ NBE H17 109.340 3.00 -YXZ CAQ NBE H18 109.340 3.00 -YXZ H17 NBE H18 108.079 3.00 -YXZ NAU RU CL 180.0 5.0 -YXZ NAU RU NAV 90.0 5.0 -YXZ CL RU NAV 90.0 5.0 +YXZ RU NAU CAJ 121.1755 5.0 +YXZ RU NAU CBA 121.1755 5.0 +YXZ RU NAV CBB 121.1755 5.0 +YXZ RU NAV CAK 121.1755 5.0 +YXZ CAH CAL CBA 117.550 1.50 +YXZ CAH CAL H1 121.210 1.50 +YXZ CBA CAL H1 121.240 1.50 +YXZ CAF CAH CAL 119.739 1.50 +YXZ CAF CAH H2 120.410 1.50 +YXZ CAL CAH H2 119.846 1.50 +YXZ CAH CAF CAJ 118.344 1.50 +YXZ CAH CAF H3 120.895 1.50 +YXZ CAJ CAF H3 120.760 1.50 +YXZ CAF CAJ NAU 123.737 1.50 +YXZ CAF CAJ H4 118.470 1.50 +YXZ NAU CAJ H4 117.784 1.50 +YXZ CAJ NAU CBA 117.649 2.11 +YXZ CAL CBA NAU 122.996 1.50 +YXZ CAL CBA NBF 121.372 1.50 +YXZ NAU CBA NBF 115.632 1.50 +YXZ CBA NBF CBB 119.702 3.00 +YXZ CBA NBF CAR 120.149 2.26 +YXZ CBB NBF CAR 120.149 2.26 +YXZ NBF CBB NAV 115.632 1.50 +YXZ NBF CBB CAM 121.372 1.50 +YXZ NAV CBB CAM 122.996 1.50 +YXZ CBB CAM CAI 117.550 1.50 +YXZ CBB CAM H5 121.240 1.50 +YXZ CAI CAM H5 121.210 1.50 +YXZ CAM CAI CAG 119.739 1.50 +YXZ CAM CAI H6 119.846 1.50 +YXZ CAG CAI H6 120.410 1.50 +YXZ CAK CAG CAI 118.344 1.50 +YXZ CAK CAG H7 120.760 1.50 +YXZ CAI CAG H7 120.895 1.50 +YXZ NAV CAK CAG 123.737 1.50 +YXZ NAV CAK H8 117.784 1.50 +YXZ CAG CAK H8 118.470 1.50 +YXZ CBB NAV CAK 117.649 2.11 +YXZ NBF CAR CAP 112.732 1.50 +YXZ NBF CAR H9 108.990 1.50 +YXZ NBF CAR H20 108.990 1.50 +YXZ CAP CAR H9 108.953 1.50 +YXZ CAP CAR H20 108.953 1.50 +YXZ H9 CAR H20 107.766 1.50 +YXZ CAR CAP CAN 113.054 3.00 +YXZ CAR CAP H10 109.196 1.50 +YXZ CAR CAP H21 109.196 1.50 +YXZ CAN CAP H10 108.993 1.92 +YXZ CAN CAP H21 108.993 1.92 +YXZ H10 CAP H21 107.958 2.23 +YXZ CAP CAN CAO 113.616 3.00 +YXZ CAP CAN H11 108.819 1.50 +YXZ CAP CAN H12 108.819 1.50 +YXZ CAO CAN H11 108.819 1.50 +YXZ CAO CAN H12 108.819 1.50 +YXZ H11 CAN H12 107.566 1.82 +YXZ CAN CAO CAQ 113.406 1.50 +YXZ CAN CAO H13 108.993 1.92 +YXZ CAN CAO H14 108.993 1.92 +YXZ CAQ CAO H13 108.846 1.54 +YXZ CAQ CAO H14 108.846 1.54 +YXZ H13 CAO H14 107.958 2.23 +YXZ CAO CAQ NBE 114.066 3.00 +YXZ CAO CAQ H15 109.277 3.00 +YXZ CAO CAQ H16 109.277 3.00 +YXZ NBE CAQ H15 108.448 3.00 +YXZ NBE CAQ H16 108.448 3.00 +YXZ H15 CAQ H16 107.705 3.00 +YXZ CAQ NBE H17 109.340 3.00 +YXZ CAQ NBE H18 109.340 3.00 +YXZ H17 NBE H18 108.079 3.00 +YXZ NAU RU CL 180.0 5.0 +YXZ NAU RU NAV 90.0 5.0 +YXZ CL RU NAV 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -303,42 +306,40 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -YXZ const_25 CAK CAG CAI CAM 0.000 0.0 1 -YXZ const_28 H7 CAG CAI H6 0.000 0.0 1 -YXZ const_21 CAI CAG CAK NAV 0.000 0.0 1 -YXZ const_24 H7 CAG CAK H8 0.000 0.0 1 -YXZ const_19 CAG CAK NAV CBB 0.000 0.0 1 -YXZ sp3_sp3_1 CAN CAP CAR NBF 180.000 10.0 3 -YXZ sp3_sp3_10 CAO CAN CAP CAR 180.000 10.0 3 -YXZ sp3_sp3_19 CAP CAN CAO CAQ 180.000 10.0 3 -YXZ sp3_sp3_28 CAN CAO CAQ NBE 180.000 10.0 3 -YXZ sp3_sp3_37 CAO CAQ NBE H17 180.000 10.0 3 -YXZ const_sp2_sp2_1 CAF CAH CAL CBA 0.000 0.0 1 -YXZ const_sp2_sp2_4 H2 CAH CAL H1 0.000 0.0 1 -YXZ const_33 CAH CAL CBA NAU 0.000 0.0 1 -YXZ const_36 H1 CAL CBA NBF 0.000 0.0 1 -YXZ const_sp2_sp2_5 CAJ CAF CAH CAL 0.000 0.0 1 -YXZ const_sp2_sp2_8 H3 CAF CAH H2 0.000 0.0 1 -YXZ const_sp2_sp2_9 CAH CAF CAJ NAU 0.000 0.0 1 -YXZ const_12 H3 CAF CAJ H4 0.000 0.0 1 -YXZ const_13 CAF CAJ NAU CBA 0.000 0.0 1 -YXZ const_15 CAL CBA NAU CAJ 0.000 0.0 1 -YXZ sp2_sp2_37 CAL CBA NBF CAR 180.000 5.0 2 -YXZ sp2_sp2_40 NAU CBA NBF CBB 180.000 5.0 2 -YXZ sp2_sp3_2 CBA NBF CAR CAP 120.000 20.0 6 -YXZ sp2_sp2_41 CAM CBB NBF CAR 180.000 5.0 2 -YXZ sp2_sp2_44 NAV CBB NBF CBA 180.000 5.0 2 -YXZ const_17 CAM CBB NAV CAK 0.000 0.0 1 -YXZ const_45 CAI CAM CBB NAV 0.000 0.0 1 -YXZ const_48 H5 CAM CBB NBF 0.000 0.0 1 -YXZ const_29 CAG CAI CAM CBB 0.000 0.0 1 -YXZ const_32 H6 CAI CAM H5 0.000 0.0 1 +YXZ const_0 CAK CAG CAI CAM 0.000 0.0 1 +YXZ const_1 CAI CAG CAK NAV 0.000 0.0 1 +YXZ const_2 CAG CAK NAV CBB 0.000 0.0 1 +YXZ sp3_sp3_1 CAN CAP CAR NBF 180.000 10.0 3 +YXZ sp3_sp3_2 CAO CAN CAP CAR 180.000 10.0 3 +YXZ sp3_sp3_3 CAP CAN CAO CAQ 180.000 10.0 3 +YXZ sp3_sp3_4 CAN CAO CAQ NBE 180.000 10.0 3 +YXZ sp3_sp3_5 CAO CAQ NBE H17 180.000 10.0 3 +YXZ const_3 CAF CAH CAL CBA 0.000 0.0 1 +YXZ const_4 CAH CAL CBA NBF 180.000 0.0 1 +YXZ const_5 CAJ CAF CAH CAL 0.000 0.0 1 +YXZ const_6 CAH CAF CAJ NAU 0.000 0.0 1 +YXZ const_7 CAF CAJ NAU CBA 0.000 0.0 1 +YXZ const_8 NBF CBA NAU CAJ 180.000 0.0 1 +YXZ sp2_sp2_1 CAL CBA NBF CAR 180.000 5.0 2 +YXZ sp2_sp3_1 CBA NBF CAR CAP 120.000 20.0 6 +YXZ sp2_sp2_2 NAV CBB NBF CAR 0.000 5.0 2 +YXZ const_9 NBF CBB NAV CAK 180.000 0.0 1 +YXZ const_10 CAI CAM CBB NBF 180.000 0.0 1 +YXZ const_11 CAG CAI CAM CBB 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +YXZ plan-4 RU 0.060 +YXZ plan-4 NAU 0.060 +YXZ plan-4 CAJ 0.060 +YXZ plan-4 CBA 0.060 +YXZ plan-5 RU 0.060 +YXZ plan-5 NAV 0.060 +YXZ plan-5 CBB 0.060 +YXZ plan-5 CAK 0.060 YXZ plan-1 CAG 0.020 YXZ plan-1 CAI 0.020 YXZ plan-1 CAK 0.020 @@ -389,14 +390,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -YXZ acedrg 290 "dictionary generator" -YXZ acedrg_database 12 "data source" -YXZ rdkit 2019.09.1 "Chemoinformatics tool" -YXZ servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -YXZ servalcat 0.4.62 'optimization tool' +YXZ acedrg 311 'dictionary generator' +YXZ 'acedrg_database' 12 'data source' +YXZ rdkit 2019.09.1 'Chemoinformatics tool' +YXZ servalcat 0.4.93 'optimization tool' +YXZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZEM.cif b/z/ZEM.cif index d26fc372e7..f7646ec80c 100644 --- a/z/ZEM.cif +++ b/z/ZEM.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZEM ZEM "20-OXO-PROTOPORPHYRIN IX CONTAINING ZN(II)" NON-POLYMER 73 43 . data_comp_ZEM - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,80 +20,80 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZEM ZN ZN ZN ZN 2.00 14.474 24.028 42.428 -ZEM NA NA N NRD5 -1 12.750 23.421 43.417 -ZEM NB NB N NRD5 0 13.628 25.753 41.606 -ZEM NC NC N NRD5 -1 16.209 24.548 41.442 -ZEM ND ND N NRD5 0 15.377 22.353 43.251 -ZEM C1A C1A C CR5 0 12.403 22.172 43.786 -ZEM CHA CHA C C1 0 13.364 21.147 43.884 -ZEM C4D C4D C CR5 0 14.764 21.241 43.728 -ZEM C1B C1B C CR5 0 12.294 26.052 41.837 -ZEM CHB CHB C C 0 11.648 25.599 43.057 -ZEM OZ OZ O OH1 0 11.159 26.552 43.850 -ZEM C4A C4A C CR5 0 11.594 24.187 43.434 -ZEM C1C C1C C CR5 0 16.373 25.500 40.494 -ZEM CHC CHC C C1 0 15.284 26.168 39.896 -ZEM C4B C4B C CR5 0 13.957 26.305 40.377 -ZEM C1D C1D C CR5 0 16.714 22.135 43.270 -ZEM CHD CHD C C1 0 17.642 23.084 42.802 -ZEM C4C C4C C CR5 0 17.467 24.122 41.845 -ZEM C2A C2A C CR5 0 11.040 22.142 44.031 -ZEM CAA CAA C CH2 0 10.272 20.926 44.480 -ZEM C3A C3A C CR5 0 10.528 23.394 43.806 -ZEM CMA CMA C CH3 0 9.095 23.829 43.947 -ZEM CBA CBA C CH2 0 10.313 20.707 45.990 -ZEM CGA CGA C C 0 9.850 19.327 46.446 -ZEM O1A O1A O O 0 8.624 19.140 46.595 -ZEM O2A O2A O OC -1 10.721 18.454 46.647 -ZEM C2B C2B C CR5 0 11.787 26.778 40.778 -ZEM CMB CMB C CH3 0 10.373 27.266 40.629 -ZEM C3B C3B C CR5 0 12.830 26.914 39.823 -ZEM CAB CAB C C1 0 12.703 27.655 38.550 -ZEM CBB CBB C C2 0 13.321 27.490 37.405 -ZEM C2C C2C C CR5 0 17.730 25.710 40.278 -ZEM CMC CMC C CH3 0 18.332 26.716 39.336 -ZEM C3C C3C C CR5 0 18.440 24.842 41.155 -ZEM CAC CAC C C1 0 19.900 24.618 41.300 -ZEM CBC CBC C C2 0 20.898 24.741 40.458 -ZEM C2D C2D C CR5 0 16.949 20.862 43.734 -ZEM CMD CMD C CH3 0 18.290 20.193 43.893 -ZEM C3D C3D C CR5 0 15.732 20.304 44.030 -ZEM CAD CAD C CH2 0 15.481 18.927 44.588 -ZEM CBD CBD C CH2 0 15.390 18.887 46.110 -ZEM CGD CGD C C 0 14.928 17.550 46.682 -ZEM O1D O1D O O 0 13.714 17.413 46.943 -ZEM O2D O2D O OC -1 15.786 16.660 46.861 -ZEM HHA HHA H H 0 13.029 20.297 44.132 -ZEM HZ HZ H H 0 10.819 26.215 44.590 -ZEM HHC HHC H H 0 15.470 26.645 39.100 -ZEM HHD HHD H H 0 18.537 22.938 43.071 -ZEM HAA1 HAA1 H H 0 10.641 20.129 44.039 -ZEM HAA2 HAA2 H H 0 9.335 20.997 44.196 -ZEM HMA1 HMA1 H H 0 8.511 23.179 43.523 -ZEM HMA2 HMA2 H H 0 8.970 24.693 43.523 -ZEM HMA3 HMA3 H H 0 8.868 23.898 44.889 -ZEM HBA1 HBA1 H H 0 9.747 21.387 46.424 -ZEM HBA2 HBA2 H H 0 11.236 20.847 46.305 -ZEM HMB1 HMB1 H H 0 10.375 28.173 40.282 -ZEM HMB2 HMB2 H H 0 9.929 27.256 41.491 -ZEM HMB3 HMB3 H H 0 9.893 26.688 40.013 -ZEM HAB HAB H H 0 12.010 28.295 38.512 -ZEM HBB1 HBB1 H H 0 13.109 28.044 36.672 -ZEM HBB2 HBB2 H H 0 13.984 26.826 37.316 -ZEM HMC1 HMC1 H H 0 19.197 27.001 39.671 -ZEM HMC2 HMC2 H H 0 17.752 27.491 39.265 -ZEM HMC3 HMC3 H H 0 18.443 26.314 38.459 -ZEM HAC HAC H H 0 20.170 24.237 42.121 -ZEM HBC1 HBC1 H H 0 21.774 24.530 40.736 -ZEM HBC2 HBC2 H H 0 20.746 25.050 39.580 -ZEM HMD1 HMD1 H H 0 18.287 19.623 44.679 -ZEM HMD2 HMD2 H H 0 18.985 20.861 43.998 -ZEM HMD3 HMD3 H H 0 18.479 19.654 43.107 -ZEM HAD1 HAD1 H H 0 16.192 18.315 44.298 -ZEM HAD2 HAD2 H H 0 14.644 18.574 44.215 -ZEM HBD1 HBD1 H H 0 14.766 19.588 46.409 -ZEM HBD2 HBD2 H H 0 16.276 19.099 46.486 +ZEM ZN ZN ZN ZN 2.00 14.569 24.118 42.574 +ZEM NA NA N NRD5 -1 12.703 23.458 43.366 +ZEM NB NB N NRD5 1 13.594 25.797 41.689 +ZEM NC NC N NRD5 -1 16.291 24.506 41.385 +ZEM ND ND N NRD5 1 15.399 22.210 43.002 +ZEM C1A C1A C CR5 0 12.431 22.199 43.800 +ZEM CHA CHA C C1 0 13.409 21.207 43.966 +ZEM C4D C4D C CR5 0 14.772 21.193 43.642 +ZEM C1B C1B C CR5 0 12.330 26.301 41.991 +ZEM CHB CHB C C 0 11.443 25.588 42.950 +ZEM OZ OZ O OH1 0 10.448 26.349 43.406 +ZEM C4A C4A C CR5 0 11.498 24.158 43.373 +ZEM C1C C1C C CR5 0 16.478 25.564 40.564 +ZEM CHC CHC C C1 0 15.467 26.484 40.252 +ZEM C4B C4B C CR5 0 14.162 26.676 40.774 +ZEM C1D C1D C CR5 0 16.705 21.855 42.874 +ZEM CHD CHD C C1 0 17.660 22.657 42.231 +ZEM C4C C4C C CR5 0 17.513 23.848 41.479 +ZEM C2A C2A C CR5 0 11.066 22.061 43.989 +ZEM CAA CAA C CH2 0 10.372 20.803 44.450 +ZEM C3A C3A C CR5 0 10.475 23.266 43.718 +ZEM CMA CMA C CH3 0 8.996 23.541 43.812 +ZEM CBA CBA C CH2 0 10.331 20.662 45.970 +ZEM CGA CGA C C 0 9.694 19.372 46.477 +ZEM O1A O1A O O 0 8.449 19.328 46.564 +ZEM O2A O2A O OC -1 10.450 18.425 46.781 +ZEM C2B C2B C CR5 0 12.114 27.474 41.254 +ZEM CMB CMB C CH3 0 10.885 28.343 41.254 +ZEM C3B C3B C CR5 0 13.277 27.707 40.461 +ZEM CAB CAB C C1 0 13.614 28.830 39.528 +ZEM CBB CBB C C2 0 12.921 29.744 38.884 +ZEM C2C C2C C CR5 0 17.808 25.611 40.144 +ZEM CMC CMC C CH3 0 18.421 26.647 39.240 +ZEM C3C C3C C CR5 0 18.477 24.487 40.699 +ZEM CAC CAC C C1 0 19.903 24.050 40.585 +ZEM CBC CBC C C2 0 20.911 24.369 39.802 +ZEM C2D C2D C CR5 0 16.896 20.612 43.430 +ZEM CMD CMD C CH3 0 18.188 19.837 43.495 +ZEM C3D C3D C CR5 0 15.688 20.193 43.912 +ZEM CAD CAD C CH2 0 15.408 18.893 44.624 +ZEM CBD CBD C CH2 0 15.516 18.995 46.143 +ZEM CGD CGD C C 0 15.085 17.742 46.898 +ZEM O1D O1D O O 0 13.917 17.695 47.337 +ZEM O2D O2D O OC -1 15.922 16.826 47.038 +ZEM HHA HHA H H 0 13.101 20.421 44.393 +ZEM HZ HZ H H 0 10.061 26.039 44.128 +ZEM HHC HHC H H 0 15.675 27.043 39.520 +ZEM HHD HHD H H 0 18.555 22.373 42.343 +ZEM HAA1 HAA1 H H 0 10.829 20.019 44.074 +ZEM HAA2 HAA2 H H 0 9.454 20.776 44.105 +ZEM HMA1 HMA1 H H 0 8.493 22.787 43.464 +ZEM HMA2 HMA2 H H 0 8.775 24.325 43.287 +ZEM HMA3 HMA3 H H 0 8.750 23.693 44.739 +ZEM HBA1 HBA1 H H 0 9.834 21.425 46.345 +ZEM HBA2 HBA2 H H 0 11.252 20.712 46.317 +ZEM HMB1 HMB1 H H 0 11.127 29.257 41.040 +ZEM HMB2 HMB2 H H 0 10.471 28.337 42.129 +ZEM HMB3 HMB3 H H 0 10.253 28.014 40.595 +ZEM HAB HAB H H 0 14.537 28.959 39.379 +ZEM HBB1 HBB1 H H 0 13.371 30.402 38.380 +ZEM HBB2 HBB2 H H 0 11.980 29.725 38.895 +ZEM HMC1 HMC1 H H 0 19.350 26.783 39.483 +ZEM HMC2 HMC2 H H 0 17.951 27.490 39.331 +ZEM HMC3 HMC3 H H 0 18.369 26.347 38.318 +ZEM HAC HAC H H 0 20.175 23.408 41.222 +ZEM HBC1 HBC1 H H 0 21.756 23.975 39.944 +ZEM HBC2 HBC2 H H 0 20.788 24.964 39.083 +ZEM HMD1 HMD1 H H 0 18.206 19.283 44.291 +ZEM HMD2 HMD2 H H 0 18.941 20.447 43.529 +ZEM HMD3 HMD3 H H 0 18.268 19.272 42.709 +ZEM HAD1 HAD1 H H 0 16.028 18.200 44.309 +ZEM HAD2 HAD2 H H 0 14.506 18.581 44.393 +ZEM HBD1 HBD1 H H 0 14.963 19.751 46.449 +ZEM HBD2 HBD2 H H 0 16.450 19.198 46.380 loop_ _chem_comp_tree.comp_id @@ -273,10 +272,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZEM ZN NA SING n 2.08 0.05 2.08 0.05 -ZEM ZN NB SING n 2.08 0.05 2.08 0.05 -ZEM ZN NC SING n 2.08 0.05 2.08 0.05 -ZEM ZN ND SING n 2.08 0.05 2.08 0.05 +ZEM ZN NA SINGLE n 2.08 0.05 2.08 0.05 +ZEM ZN NB SINGLE n 2.08 0.05 2.08 0.05 +ZEM ZN NC SINGLE n 2.08 0.05 2.08 0.05 +ZEM ZN ND SINGLE n 2.08 0.05 2.08 0.05 ZEM NA C1A SINGLE y 1.350 0.0200 1.350 0.0200 ZEM NA C4A SINGLE y 1.391 0.0124 1.391 0.0124 ZEM NB C1B DOUBLE y 1.391 0.0124 1.391 0.0124 @@ -362,143 +361,151 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZEM C1A NA C4A 105.249 3.00 -ZEM C1B NB C4B 105.796 3.00 -ZEM C1C NC C4C 105.796 3.00 -ZEM C4D ND C1D 105.249 3.00 -ZEM NA C1A CHA 122.751 3.00 -ZEM NA C1A C2A 108.743 1.50 -ZEM CHA C1A C2A 128.506 3.00 -ZEM C1A CHA C4D 124.237 3.00 -ZEM C1A CHA HHA 117.882 3.00 -ZEM C4D CHA HHA 117.882 3.00 -ZEM ND C4D CHA 122.751 3.00 -ZEM ND C4D C3D 108.743 1.50 -ZEM CHA C4D C3D 128.506 3.00 -ZEM NB C1B CHB 122.166 3.00 -ZEM NB C1B C2B 109.291 1.50 -ZEM CHB C1B C2B 128.543 1.50 -ZEM C1B CHB OZ 115.818 3.00 -ZEM C1B CHB C4A 128.363 3.00 -ZEM OZ CHB C4A 115.818 3.00 -ZEM CHB OZ HZ 107.940 3.00 -ZEM NA C4A CHB 122.440 3.00 -ZEM NA C4A C3A 108.743 1.50 -ZEM CHB C4A C3A 128.816 1.50 -ZEM NC C1C CHC 122.477 3.00 -ZEM NC C1C C2C 109.291 1.50 -ZEM CHC C1C C2C 128.232 3.00 -ZEM C1C CHC C4B 124.237 3.00 -ZEM C1C CHC HHC 117.882 3.00 -ZEM C4B CHC HHC 117.882 3.00 -ZEM NB C4B CHC 121.757 3.00 -ZEM NB C4B C3B 109.294 2.29 -ZEM CHC C4B C3B 128.949 3.00 -ZEM ND C1D CHD 122.751 3.00 -ZEM ND C1D C2D 108.743 1.50 -ZEM CHD C1D C2D 128.506 3.00 -ZEM C1D CHD C4C 124.237 3.00 -ZEM C1D CHD HHD 117.882 3.00 -ZEM C4C CHD HHD 117.882 3.00 -ZEM NC C4C CHD 121.757 3.00 -ZEM NC C4C C3C 109.294 2.29 -ZEM CHD C4C C3C 128.949 3.00 -ZEM C1A C2A CAA 125.377 3.00 -ZEM C1A C2A C3A 108.632 3.00 -ZEM CAA C2A C3A 125.990 1.50 -ZEM C2A CAA CBA 113.932 3.00 -ZEM C2A CAA HAA1 109.001 1.50 -ZEM C2A CAA HAA2 109.001 1.50 -ZEM CBA CAA HAA1 108.631 1.50 -ZEM CBA CAA HAA2 108.631 1.50 -ZEM HAA1 CAA HAA2 107.419 2.31 -ZEM C4A C3A C2A 108.632 3.00 -ZEM C4A C3A CMA 126.624 1.50 -ZEM C2A C3A CMA 124.744 3.00 -ZEM C3A CMA HMA1 109.572 1.50 -ZEM C3A CMA HMA2 109.572 1.50 -ZEM C3A CMA HMA3 109.572 1.50 -ZEM HMA1 CMA HMA2 109.322 1.87 -ZEM HMA1 CMA HMA3 109.322 1.87 -ZEM HMA2 CMA HMA3 109.322 1.87 -ZEM CAA CBA CGA 114.716 3.00 -ZEM CAA CBA HBA1 108.790 1.50 -ZEM CAA CBA HBA2 108.790 1.50 -ZEM CGA CBA HBA1 108.586 1.50 -ZEM CGA CBA HBA2 108.586 1.50 -ZEM HBA1 CBA HBA2 107.505 1.50 -ZEM CBA CGA O1A 117.968 3.00 -ZEM CBA CGA O2A 117.968 3.00 -ZEM O1A CGA O2A 124.063 1.82 -ZEM C1B C2B CMB 126.778 1.50 -ZEM C1B C2B C3B 108.186 3.00 -ZEM CMB C2B C3B 125.036 3.00 -ZEM C2B CMB HMB1 109.572 1.50 -ZEM C2B CMB HMB2 109.572 1.50 -ZEM C2B CMB HMB3 109.572 1.50 -ZEM HMB1 CMB HMB2 109.322 1.87 -ZEM HMB1 CMB HMB3 109.322 1.87 -ZEM HMB2 CMB HMB3 109.322 1.87 -ZEM C4B C3B C2B 107.432 3.00 -ZEM C4B C3B CAB 126.798 3.00 -ZEM C2B C3B CAB 125.770 3.00 -ZEM C3B CAB CBB 127.109 3.00 -ZEM C3B CAB HAB 116.019 1.61 -ZEM CBB CAB HAB 116.872 2.59 -ZEM CAB CBB HBB1 119.970 1.50 -ZEM CAB CBB HBB2 119.970 1.50 -ZEM HBB1 CBB HBB2 120.061 1.50 -ZEM C1C C2C CMC 126.778 1.50 -ZEM C1C C2C C3C 108.186 3.00 -ZEM CMC C2C C3C 125.036 3.00 -ZEM C2C CMC HMC1 109.572 1.50 -ZEM C2C CMC HMC2 109.572 1.50 -ZEM C2C CMC HMC3 109.572 1.50 -ZEM HMC1 CMC HMC2 109.322 1.87 -ZEM HMC1 CMC HMC3 109.322 1.87 -ZEM HMC2 CMC HMC3 109.322 1.87 -ZEM C4C C3C C2C 107.432 3.00 -ZEM C4C C3C CAC 126.798 3.00 -ZEM C2C C3C CAC 125.770 3.00 -ZEM C3C CAC CBC 127.109 3.00 -ZEM C3C CAC HAC 116.019 1.61 -ZEM CBC CAC HAC 116.872 2.59 -ZEM CAC CBC HBC1 119.970 1.50 -ZEM CAC CBC HBC2 119.970 1.50 -ZEM HBC1 CBC HBC2 120.061 1.50 -ZEM C1D C2D CMD 126.624 1.50 -ZEM C1D C2D C3D 108.632 3.00 -ZEM CMD C2D C3D 124.744 3.00 -ZEM C2D CMD HMD1 109.572 1.50 -ZEM C2D CMD HMD2 109.572 1.50 -ZEM C2D CMD HMD3 109.572 1.50 -ZEM HMD1 CMD HMD2 109.322 1.87 -ZEM HMD1 CMD HMD3 109.322 1.87 -ZEM HMD2 CMD HMD3 109.322 1.87 -ZEM C4D C3D C2D 108.632 3.00 -ZEM C4D C3D CAD 125.377 3.00 -ZEM C2D C3D CAD 125.990 1.50 -ZEM C3D CAD CBD 113.932 3.00 -ZEM C3D CAD HAD1 109.001 1.50 -ZEM C3D CAD HAD2 109.001 1.50 -ZEM CBD CAD HAD1 108.631 1.50 -ZEM CBD CAD HAD2 108.631 1.50 -ZEM HAD1 CAD HAD2 107.419 2.31 -ZEM CAD CBD CGD 114.716 3.00 -ZEM CAD CBD HBD1 108.790 1.50 -ZEM CAD CBD HBD2 108.790 1.50 -ZEM CGD CBD HBD1 108.586 1.50 -ZEM CGD CBD HBD2 108.586 1.50 -ZEM HBD1 CBD HBD2 107.505 1.50 -ZEM CBD CGD O1D 117.968 3.00 -ZEM CBD CGD O2D 117.968 3.00 -ZEM O1D CGD O2D 124.063 1.82 -ZEM NB ZN NA 90.0 5.0 -ZEM NB ZN NC 90.0 5.0 -ZEM NB ZN ND 180.0 5.0 -ZEM NA ZN NC 180.0 5.0 -ZEM NA ZN ND 90.0 5.0 -ZEM NC ZN ND 90.0 5.0 +ZEM ZN NA C1A 127.3755 5.0 +ZEM ZN NA C4A 127.3755 5.0 +ZEM ZN NB C1B 127.1020 5.0 +ZEM ZN NB C4B 127.1020 5.0 +ZEM ZN NC C1C 127.1020 5.0 +ZEM ZN NC C4C 127.1020 5.0 +ZEM ZN ND C4D 127.3755 5.0 +ZEM ZN ND C1D 127.3755 5.0 +ZEM C1A NA C4A 105.249 3.00 +ZEM C1B NB C4B 105.796 3.00 +ZEM C1C NC C4C 105.796 3.00 +ZEM C4D ND C1D 105.249 3.00 +ZEM NA C1A CHA 122.751 3.00 +ZEM NA C1A C2A 108.743 1.50 +ZEM CHA C1A C2A 128.506 3.00 +ZEM C1A CHA C4D 124.237 3.00 +ZEM C1A CHA HHA 117.882 3.00 +ZEM C4D CHA HHA 117.882 3.00 +ZEM ND C4D CHA 122.751 3.00 +ZEM ND C4D C3D 108.743 1.50 +ZEM CHA C4D C3D 128.506 3.00 +ZEM NB C1B CHB 122.166 3.00 +ZEM NB C1B C2B 109.291 1.50 +ZEM CHB C1B C2B 128.543 1.50 +ZEM C1B CHB OZ 115.818 3.00 +ZEM C1B CHB C4A 128.363 3.00 +ZEM OZ CHB C4A 115.818 3.00 +ZEM CHB OZ HZ 107.940 3.00 +ZEM NA C4A CHB 122.440 3.00 +ZEM NA C4A C3A 108.743 1.50 +ZEM CHB C4A C3A 128.816 1.50 +ZEM NC C1C CHC 122.477 3.00 +ZEM NC C1C C2C 109.291 1.50 +ZEM CHC C1C C2C 128.232 3.00 +ZEM C1C CHC C4B 124.237 3.00 +ZEM C1C CHC HHC 117.882 3.00 +ZEM C4B CHC HHC 117.882 3.00 +ZEM NB C4B CHC 121.757 3.00 +ZEM NB C4B C3B 109.294 2.29 +ZEM CHC C4B C3B 128.949 3.00 +ZEM ND C1D CHD 122.751 3.00 +ZEM ND C1D C2D 108.743 1.50 +ZEM CHD C1D C2D 128.506 3.00 +ZEM C1D CHD C4C 124.237 3.00 +ZEM C1D CHD HHD 117.882 3.00 +ZEM C4C CHD HHD 117.882 3.00 +ZEM NC C4C CHD 121.757 3.00 +ZEM NC C4C C3C 109.294 2.29 +ZEM CHD C4C C3C 128.949 3.00 +ZEM C1A C2A CAA 125.377 3.00 +ZEM C1A C2A C3A 108.632 3.00 +ZEM CAA C2A C3A 125.990 1.50 +ZEM C2A CAA CBA 113.932 3.00 +ZEM C2A CAA HAA1 109.001 1.50 +ZEM C2A CAA HAA2 109.001 1.50 +ZEM CBA CAA HAA1 108.631 1.50 +ZEM CBA CAA HAA2 108.631 1.50 +ZEM HAA1 CAA HAA2 107.419 2.31 +ZEM C4A C3A C2A 108.632 3.00 +ZEM C4A C3A CMA 126.624 1.50 +ZEM C2A C3A CMA 124.744 3.00 +ZEM C3A CMA HMA1 109.572 1.50 +ZEM C3A CMA HMA2 109.572 1.50 +ZEM C3A CMA HMA3 109.572 1.50 +ZEM HMA1 CMA HMA2 109.322 1.87 +ZEM HMA1 CMA HMA3 109.322 1.87 +ZEM HMA2 CMA HMA3 109.322 1.87 +ZEM CAA CBA CGA 114.716 3.00 +ZEM CAA CBA HBA1 108.790 1.50 +ZEM CAA CBA HBA2 108.790 1.50 +ZEM CGA CBA HBA1 108.586 1.50 +ZEM CGA CBA HBA2 108.586 1.50 +ZEM HBA1 CBA HBA2 107.505 1.50 +ZEM CBA CGA O1A 117.968 3.00 +ZEM CBA CGA O2A 117.968 3.00 +ZEM O1A CGA O2A 124.063 1.82 +ZEM C1B C2B CMB 126.778 1.50 +ZEM C1B C2B C3B 108.186 3.00 +ZEM CMB C2B C3B 125.036 3.00 +ZEM C2B CMB HMB1 109.572 1.50 +ZEM C2B CMB HMB2 109.572 1.50 +ZEM C2B CMB HMB3 109.572 1.50 +ZEM HMB1 CMB HMB2 109.322 1.87 +ZEM HMB1 CMB HMB3 109.322 1.87 +ZEM HMB2 CMB HMB3 109.322 1.87 +ZEM C4B C3B C2B 107.432 3.00 +ZEM C4B C3B CAB 126.798 3.00 +ZEM C2B C3B CAB 125.770 3.00 +ZEM C3B CAB CBB 127.109 3.00 +ZEM C3B CAB HAB 116.019 1.61 +ZEM CBB CAB HAB 116.872 2.59 +ZEM CAB CBB HBB1 119.970 1.50 +ZEM CAB CBB HBB2 119.970 1.50 +ZEM HBB1 CBB HBB2 120.061 1.50 +ZEM C1C C2C CMC 126.778 1.50 +ZEM C1C C2C C3C 108.186 3.00 +ZEM CMC C2C C3C 125.036 3.00 +ZEM C2C CMC HMC1 109.572 1.50 +ZEM C2C CMC HMC2 109.572 1.50 +ZEM C2C CMC HMC3 109.572 1.50 +ZEM HMC1 CMC HMC2 109.322 1.87 +ZEM HMC1 CMC HMC3 109.322 1.87 +ZEM HMC2 CMC HMC3 109.322 1.87 +ZEM C4C C3C C2C 107.432 3.00 +ZEM C4C C3C CAC 126.798 3.00 +ZEM C2C C3C CAC 125.770 3.00 +ZEM C3C CAC CBC 127.109 3.00 +ZEM C3C CAC HAC 116.019 1.61 +ZEM CBC CAC HAC 116.872 2.59 +ZEM CAC CBC HBC1 119.970 1.50 +ZEM CAC CBC HBC2 119.970 1.50 +ZEM HBC1 CBC HBC2 120.061 1.50 +ZEM C1D C2D CMD 126.624 1.50 +ZEM C1D C2D C3D 108.632 3.00 +ZEM CMD C2D C3D 124.744 3.00 +ZEM C2D CMD HMD1 109.572 1.50 +ZEM C2D CMD HMD2 109.572 1.50 +ZEM C2D CMD HMD3 109.572 1.50 +ZEM HMD1 CMD HMD2 109.322 1.87 +ZEM HMD1 CMD HMD3 109.322 1.87 +ZEM HMD2 CMD HMD3 109.322 1.87 +ZEM C4D C3D C2D 108.632 3.00 +ZEM C4D C3D CAD 125.377 3.00 +ZEM C2D C3D CAD 125.990 1.50 +ZEM C3D CAD CBD 113.932 3.00 +ZEM C3D CAD HAD1 109.001 1.50 +ZEM C3D CAD HAD2 109.001 1.50 +ZEM CBD CAD HAD1 108.631 1.50 +ZEM CBD CAD HAD2 108.631 1.50 +ZEM HAD1 CAD HAD2 107.419 2.31 +ZEM CAD CBD CGD 114.716 3.00 +ZEM CAD CBD HBD1 108.790 1.50 +ZEM CAD CBD HBD2 108.790 1.50 +ZEM CGD CBD HBD1 108.586 1.50 +ZEM CGD CBD HBD2 108.586 1.50 +ZEM HBD1 CBD HBD2 107.505 1.50 +ZEM CBD CGD O1D 117.968 3.00 +ZEM CBD CGD O2D 117.968 3.00 +ZEM O1D CGD O2D 124.063 1.82 +ZEM NB ZN NA 88.06 3.41 +ZEM NB ZN NC 88.06 3.41 +ZEM NB ZN ND 159.23 7.01 +ZEM NA ZN NC 159.23 7.01 +ZEM NA ZN ND 88.06 3.41 +ZEM NC ZN ND 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -510,79 +517,71 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZEM const_57 C3A C4A NA C1A 0.000 0.0 1 -ZEM const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -ZEM const_11 C2A C3A C4A NA 0.000 0.0 1 -ZEM const_14 CMA C3A C4A CHB 0.000 0.0 1 -ZEM sp2_sp2_83 C2C C1C CHC C4B 180.000 5.0 2 -ZEM sp2_sp2_86 NC C1C CHC HHC 180.000 5.0 2 -ZEM const_31 NC C1C C2C C3C 0.000 0.0 1 -ZEM const_34 CHC C1C C2C CMC 0.000 0.0 1 -ZEM sp2_sp2_87 C3B C4B CHC C1C 180.000 5.0 2 -ZEM sp2_sp2_90 NB C4B CHC HHC 180.000 5.0 2 -ZEM const_25 C2B C3B C4B NB 0.000 0.0 1 -ZEM const_28 CAB C3B C4B CHC 0.000 0.0 1 -ZEM sp2_sp2_91 C2D C1D CHD C4C 180.000 5.0 2 -ZEM sp2_sp2_94 ND C1D CHD HHD 180.000 5.0 2 -ZEM const_53 ND C1D C2D C3D 0.000 0.0 1 -ZEM const_56 CHD C1D C2D CMD 0.000 0.0 1 -ZEM sp2_sp2_95 C3C C4C CHD C1D 180.000 5.0 2 -ZEM sp2_sp2_98 NC C4C CHD HHD 180.000 5.0 2 -ZEM const_39 C2C C3C C4C NC 0.000 0.0 1 -ZEM const_42 CAC C3C C4C CHD 0.000 0.0 1 -ZEM sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -ZEM const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -ZEM const_10 CAA C2A C3A CMA 0.000 0.0 1 -ZEM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -ZEM sp2_sp3_7 C4A C3A CMA HMA1 150.000 20.0 6 -ZEM const_59 C3B C4B NB C1B 0.000 0.0 1 -ZEM const_15 C2B C1B NB C4B 0.000 0.0 1 -ZEM sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -ZEM sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -ZEM const_21 C1B C2B C3B C4B 0.000 0.0 1 -ZEM const_24 CMB C2B C3B CAB 0.000 0.0 1 -ZEM sp2_sp2_99 C4B C3B CAB CBB 180.000 5.0 2 -ZEM sp2_sp2_102 C2B C3B CAB HAB 180.000 5.0 2 -ZEM sp2_sp2_103 C3B CAB CBB HBB1 180.000 5.0 2 -ZEM sp2_sp2_106 HAB CAB CBB HBB2 180.000 5.0 2 -ZEM const_29 C2C C1C NC C4C 0.000 0.0 1 -ZEM const_61 C3C C4C NC C1C 0.000 0.0 1 -ZEM sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -ZEM const_35 C1C C2C C3C C4C 0.000 0.0 1 -ZEM const_38 CMC C2C C3C CAC 0.000 0.0 1 -ZEM sp2_sp2_107 C4C C3C CAC CBC 180.000 5.0 2 -ZEM sp2_sp2_110 C2C C3C CAC HAC 180.000 5.0 2 -ZEM sp2_sp2_111 C3C CAC CBC HBC1 180.000 5.0 2 -ZEM sp2_sp2_114 HAC CAC CBC HBC2 180.000 5.0 2 -ZEM sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -ZEM const_49 C1D C2D C3D C4D 0.000 0.0 1 -ZEM const_52 CMD C2D C3D CAD 0.000 0.0 1 -ZEM sp2_sp3_38 C4D C3D CAD CBD -90.000 20.0 6 -ZEM sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -ZEM sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -ZEM const_63 C2D C1D ND C4D 0.000 0.0 1 -ZEM const_43 C3D C4D ND C1D 0.000 0.0 1 -ZEM const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -ZEM const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -ZEM sp2_sp2_65 C2A C1A CHA C4D 180.000 5.0 2 -ZEM sp2_sp2_68 NA C1A CHA HHA 180.000 5.0 2 -ZEM sp2_sp2_69 C3D C4D CHA C1A 180.000 5.0 2 -ZEM sp2_sp2_72 ND C4D CHA HHA 180.000 5.0 2 -ZEM const_45 C2D C3D C4D ND 0.000 0.0 1 -ZEM const_48 CAD C3D C4D CHA 0.000 0.0 1 -ZEM const_17 NB C1B C2B C3B 0.000 0.0 1 -ZEM const_20 CHB C1B C2B CMB 0.000 0.0 1 -ZEM sp2_sp2_73 C2B C1B CHB C4A 180.000 5.0 2 -ZEM sp2_sp2_76 NB C1B CHB OZ 180.000 5.0 2 -ZEM sp2_sp2_79 C3A C4A CHB C1B 180.000 5.0 2 -ZEM sp2_sp2_82 NA C4A CHB OZ 180.000 5.0 2 -ZEM sp2_sp2_77 C1B CHB OZ HZ 180.000 5.0 2 +ZEM const_0 CHB C4A NA C1A 180.000 0.0 1 +ZEM const_1 CHA C1A NA C4A 180.000 0.0 1 +ZEM const_2 CMA C3A C4A CHB 0.000 0.0 1 +ZEM sp2_sp2_1 NC C1C CHC C4B 0.000 5.0 2 +ZEM const_3 CHC C1C C2C CMC 0.000 0.0 1 +ZEM sp2_sp2_2 NB C4B CHC C1C 0.000 5.0 2 +ZEM const_4 CAB C3B C4B CHC 0.000 0.0 1 +ZEM sp2_sp2_3 ND C1D CHD C4C 0.000 5.0 2 +ZEM const_5 CHD C1D C2D CMD 0.000 0.0 1 +ZEM sp2_sp2_4 NC C4C CHD C1D 0.000 5.0 2 +ZEM const_6 CAC C3C C4C CHD 0.000 0.0 1 +ZEM sp2_sp3_1 C1A C2A CAA CBA -90.000 20.0 6 +ZEM const_7 CAA C2A C3A CMA 0.000 0.0 1 +ZEM sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ZEM sp2_sp3_2 C4A C3A CMA HMA1 150.000 20.0 6 +ZEM const_8 CHC C4B NB C1B 180.000 0.0 1 +ZEM const_9 CHB C1B NB C4B 180.000 0.0 1 +ZEM sp2_sp3_3 O1A CGA CBA CAA 120.000 20.0 6 +ZEM sp2_sp3_4 C1B C2B CMB HMB1 150.000 20.0 6 +ZEM const_10 CMB C2B C3B CAB 0.000 0.0 1 +ZEM sp2_sp2_5 C4B C3B CAB CBB 180.000 5.0 2 +ZEM sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +ZEM const_11 CHC C1C NC C4C 180.000 0.0 1 +ZEM const_12 CHD C4C NC C1C 180.000 0.0 1 +ZEM sp2_sp3_5 C1C C2C CMC HMC1 150.000 20.0 6 +ZEM const_13 CMC C2C C3C CAC 0.000 0.0 1 +ZEM sp2_sp2_7 C4C C3C CAC CBC 180.000 5.0 2 +ZEM sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +ZEM sp2_sp3_6 C1D C2D CMD HMD1 150.000 20.0 6 +ZEM const_14 CMD C2D C3D CAD 0.000 0.0 1 +ZEM sp2_sp3_7 C4D C3D CAD CBD -90.000 20.0 6 +ZEM sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +ZEM sp2_sp3_8 O1D CGD CBD CAD 120.000 20.0 6 +ZEM const_15 CHD C1D ND C4D 180.000 0.0 1 +ZEM const_16 CHA C4D ND C1D 180.000 0.0 1 +ZEM const_17 CHA C1A C2A CAA 0.000 0.0 1 +ZEM sp2_sp2_9 NA C1A CHA C4D 0.000 5.0 2 +ZEM sp2_sp2_10 ND C4D CHA C1A 0.000 5.0 2 +ZEM const_18 CAD C3D C4D CHA 0.000 0.0 1 +ZEM const_19 CHB C1B C2B CMB 0.000 0.0 1 +ZEM sp2_sp2_11 NB C1B CHB OZ 180.000 5.0 2 +ZEM sp2_sp2_12 NA C4A CHB OZ 180.000 5.0 2 +ZEM sp2_sp2_13 C1B CHB OZ HZ 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ZEM plan-15 ZN 0.060 +ZEM plan-15 NA 0.060 +ZEM plan-15 C1A 0.060 +ZEM plan-15 C4A 0.060 +ZEM plan-16 ZN 0.060 +ZEM plan-16 NB 0.060 +ZEM plan-16 C1B 0.060 +ZEM plan-16 C4B 0.060 +ZEM plan-17 ZN 0.060 +ZEM plan-17 NC 0.060 +ZEM plan-17 C1C 0.060 +ZEM plan-17 C4C 0.060 +ZEM plan-18 ZN 0.060 +ZEM plan-18 ND 0.060 +ZEM plan-18 C4D 0.060 +ZEM plan-18 C1D 0.060 ZEM plan-1 C1A 0.020 ZEM plan-1 C2A 0.020 ZEM plan-1 C3A 0.020 @@ -691,14 +690,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZEM acedrg 290 "dictionary generator" -ZEM acedrg_database 12 "data source" -ZEM rdkit 2019.09.1 "Chemoinformatics tool" -ZEM servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZEM servalcat 0.4.62 'optimization tool' +ZEM acedrg 311 'dictionary generator' +ZEM 'acedrg_database' 12 'data source' +ZEM rdkit 2019.09.1 'Chemoinformatics tool' +ZEM servalcat 0.4.93 'optimization tool' +ZEM metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZJK.cif b/z/ZJK.cif index c223357f18..0ef6a8bb25 100644 --- a/z/ZJK.cif +++ b/z/ZJK.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZJK ZJK . NON-POLYMER 61 34 . data_comp_ZJK - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,69 +20,69 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZJK RU1 RU1 RU RU 3.00 1.043 -24.402 16.233 -ZJK RU2 RU2 RU RU 4.00 0.075 -25.555 14.911 -ZJK O1 O1 O OC -1 -0.488 -23.901 13.864 -ZJK O2 O2 O OC -1 0.752 -22.666 15.263 -ZJK N1 N1 N N -1 0.607 -27.096 15.483 -ZJK N4 N4 N N -1 -1.438 -25.554 15.753 -ZJK N3 N3 N N -1 -0.207 -24.085 17.344 -ZJK N2 N2 N N -1 1.710 -25.626 17.091 -ZJK C1 C1 C CR6 0 -2.592 -26.317 15.550 -ZJK C2 C2 C CR16 0 -0.524 -23.820 19.750 -ZJK C3 C3 C CR6 0 -0.213 -23.282 18.492 -ZJK C4 C4 C CR16 0 -3.407 -26.084 14.438 -ZJK C5 C5 C CR6 0 0.699 -28.291 14.756 -ZJK C6 C6 C CR16 0 -4.910 -27.812 15.143 -ZJK C7 C7 C CR16 0 0.067 -21.913 18.407 -ZJK C8 C8 C CH2 0 0.491 -22.911 13.918 -ZJK C9 C9 C CR6 0 2.906 -25.388 17.771 -ZJK C10 C10 C CR16 0 0.049 -21.124 19.542 -ZJK C11 C11 C CR16 0 -2.978 -27.306 16.465 -ZJK C12 C12 C CR16 0 -4.551 -26.836 14.242 -ZJK C13 C13 C CH2 0 1.202 -26.987 16.833 -ZJK C14 C14 C CR16 0 -0.249 -21.669 20.769 -ZJK C15 C15 C CR16 0 1.845 -28.608 14.014 -ZJK C16 C16 C CH2 0 -1.498 -24.395 16.683 -ZJK C17 C17 C CR16 0 -4.125 -28.048 16.248 -ZJK C18 C18 C CR16 0 -0.533 -23.012 20.872 -ZJK C20 C20 C CR16 0 -0.368 -29.193 14.745 -ZJK C21 C21 C CR16 0 2.878 -25.096 19.135 -ZJK C23 C23 C CR16 0 4.149 -25.432 17.123 -ZJK C25 C25 C CR16 0 1.908 -29.792 13.301 -ZJK C26 C26 C CR16 0 -0.285 -30.370 14.023 -ZJK C27 C27 C CR16 0 5.313 -25.192 17.832 -ZJK C28 C28 C CR16 0 4.053 -24.858 19.824 -ZJK C29 C29 C CR16 0 0.848 -30.669 13.305 -ZJK C30 C30 C CR16 0 5.265 -24.905 19.177 -ZJK O5 O5 O O -1 -0.460 -26.351 13.111 -ZJK H1 H1 H H 0 -0.718 -24.739 19.829 -ZJK H2 H2 H H 0 -3.167 -25.420 13.815 -ZJK H3 H3 H H 0 -5.694 -28.319 15.003 -ZJK H4 H4 H H 0 0.271 -21.530 17.574 -ZJK H5 H5 H H 0 0.167 -22.092 13.482 -ZJK H6 H6 H H 0 1.307 -23.219 13.464 -ZJK H7 H7 H H 0 0.244 -20.204 19.472 -ZJK H8 H8 H H 0 -2.443 -27.477 17.222 -ZJK H9 H9 H H 0 -5.089 -26.675 13.485 -ZJK H10 H10 H H 0 1.938 -27.631 16.918 -ZJK H11 H11 H H 0 0.524 -27.213 17.505 -ZJK H12 H12 H H 0 -0.259 -21.124 21.539 -ZJK H13 H13 H H 0 2.576 -28.014 14.007 -ZJK H14 H14 H H 0 -2.173 -24.573 17.373 -ZJK H15 H15 H H 0 -1.799 -23.604 16.187 -ZJK H16 H16 H H 0 -4.372 -28.716 16.866 -ZJK H17 H17 H H 0 -0.738 -23.386 21.714 -ZJK H18 H18 H H 0 -1.143 -29.001 15.231 -ZJK H19 H19 H H 0 2.057 -25.065 19.587 -ZJK H20 H20 H H 0 4.189 -25.628 16.203 -ZJK H21 H21 H H 0 2.685 -29.998 12.808 -ZJK H22 H22 H H 0 -1.012 -30.971 14.027 -ZJK H23 H23 H H 0 6.144 -25.223 17.387 -ZJK H24 H24 H H 0 4.020 -24.662 20.746 -ZJK H25 H25 H H 0 0.898 -31.475 12.816 -ZJK H26 H26 H H 0 6.063 -24.741 19.654 -ZJK H27 H27 H H 0 -1.023 -25.866 12.667 +ZJK RU2 RU2 RU RU 4.00 -0.289 -25.286 14.137 +ZJK RU1 RU1 RU RU 3.00 1.113 -23.579 15.910 +ZJK O1 O1 O OC -1 -0.385 -23.337 13.408 +ZJK O2 O2 O OC -1 -0.423 -22.130 15.358 +ZJK N1 N1 N N -1 1.381 -26.723 14.670 +ZJK N4 N4 N N -1 -1.246 -25.954 16.111 +ZJK N3 N3 N N -1 -0.069 -24.344 17.566 +ZJK N2 N2 N N -1 2.651 -25.147 16.119 +ZJK C1 C1 C CR6 0 -2.513 -26.559 15.961 +ZJK C2 C2 C CR16 0 -0.964 -23.865 19.870 +ZJK C3 C3 C CR6 0 -0.310 -23.497 18.675 +ZJK C4 C4 C CR16 0 -3.129 -26.381 14.718 +ZJK C5 C5 C CR6 0 1.196 -28.111 14.485 +ZJK C6 C6 C CR16 0 -5.011 -27.691 15.411 +ZJK C7 C7 C CR16 0 0.151 -22.178 18.564 +ZJK C8 C8 C CH2 0 -1.179 -22.569 14.266 +ZJK C9 C9 C CR6 0 3.556 -25.158 17.203 +ZJK C10 C10 C CR16 0 -0.031 -21.277 19.597 +ZJK C11 C11 C CR16 0 -3.185 -27.343 16.923 +ZJK C12 C12 C CR16 0 -4.368 -26.939 14.458 +ZJK C13 C13 C CH2 0 2.637 -25.949 14.869 +ZJK C14 C14 C CR16 0 -0.673 -21.655 20.752 +ZJK C15 C15 C CR16 0 2.190 -29.110 14.586 +ZJK C16 C16 C CH2 0 -0.413 -25.775 17.332 +ZJK C17 C17 C CR16 0 -4.423 -27.891 16.638 +ZJK C18 C18 C CR16 0 -1.137 -22.943 20.887 +ZJK C20 C20 C CR16 0 -0.091 -28.509 14.119 +ZJK C21 C21 C CR16 0 3.304 -24.231 18.216 +ZJK C23 C23 C CR16 0 4.682 -25.998 17.344 +ZJK C25 C25 C CR16 0 1.873 -30.438 14.362 +ZJK C26 C26 C CR16 0 -0.382 -29.843 13.895 +ZJK C27 C27 C CR16 0 5.493 -25.899 18.460 +ZJK C28 C28 C CR16 0 4.130 -24.151 19.322 +ZJK C29 C29 C CR16 0 0.595 -30.803 14.015 +ZJK C30 C30 C CR16 0 5.219 -24.980 19.444 +ZJK O5 O5 O O -1 -0.998 -24.974 12.141 +ZJK H1 H1 H H 0 -1.288 -24.742 19.978 +ZJK H2 H2 H H 0 -2.701 -25.867 14.058 +ZJK H3 H3 H H 0 -5.856 -28.069 15.225 +ZJK H4 H4 H H 0 0.597 -21.907 17.782 +ZJK H5 H5 H H 0 -1.937 -23.108 14.585 +ZJK H6 H6 H H 0 -1.536 -21.794 13.779 +ZJK H7 H7 H H 0 0.287 -20.394 19.505 +ZJK H8 H8 H H 0 -2.796 -27.488 17.767 +ZJK H9 H9 H H 0 -4.772 -26.802 13.617 +ZJK H10 H10 H H 0 2.757 -25.344 14.107 +ZJK H11 H11 H H 0 3.400 -26.559 14.864 +ZJK H12 H12 H H 0 -0.795 -21.032 21.451 +ZJK H13 H13 H H 0 3.068 -28.878 14.828 +ZJK H14 H14 H H 0 0.413 -26.294 17.238 +ZJK H15 H15 H H 0 -0.890 -26.127 18.110 +ZJK H16 H16 H H 0 -4.865 -28.407 17.292 +ZJK H17 H17 H H 0 -1.577 -23.202 21.679 +ZJK H18 H18 H H 0 -0.765 -27.864 14.030 +ZJK H19 H19 H H 0 2.567 -23.658 18.143 +ZJK H20 H20 H H 0 4.881 -26.633 16.680 +ZJK H21 H21 H H 0 2.543 -31.096 14.445 +ZJK H22 H22 H H 0 -1.259 -30.094 13.657 +ZJK H23 H23 H H 0 6.240 -26.469 18.544 +ZJK H24 H24 H H 0 3.943 -23.520 19.997 +ZJK H25 H25 H H 0 0.387 -31.711 13.861 +ZJK H26 H26 H H 0 5.778 -24.919 20.203 +ZJK H27 H27 H H 0 -1.850 -24.817 12.130 loop_ _chem_comp_acedrg.comp_id @@ -161,15 +160,13 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZJK O5 RU2 SING n 1.99 0.05 1.99 0.05 -ZJK O1 RU2 SING n 1.99 0.05 1.99 0.05 -ZJK RU2 N1 SING n 1.6 0.05 1.6 0.05 -ZJK RU2 RU1 SING n 2.0 0.01 2.0 0.01 -ZJK RU2 RU1 SING n 2.0 0.01 2.0 0.01 -ZJK RU2 N4 SING n 1.6 0.05 1.6 0.05 -ZJK O2 RU1 SING n 1.99 0.05 1.99 0.05 -ZJK RU1 N2 SING n 1.6 0.05 1.6 0.05 -ZJK RU1 N3 SING n 1.6 0.05 1.6 0.05 +ZJK O5 RU2 SINGLE n 2.09 0.1 2.09 0.1 +ZJK O1 RU2 SINGLE n 2.09 0.1 2.09 0.1 +ZJK RU2 N1 SINGLE n 2.09 0.09 2.09 0.09 +ZJK RU2 N4 SINGLE n 2.09 0.09 2.09 0.09 +ZJK O2 RU1 SINGLE n 2.09 0.1 2.09 0.1 +ZJK RU1 N2 SINGLE n 2.09 0.09 2.09 0.09 +ZJK RU1 N3 SINGLE n 2.09 0.09 2.09 0.09 ZJK C25 C29 SINGLE y 1.376 0.0151 1.376 0.0151 ZJK C26 C29 DOUBLE y 1.376 0.0151 1.376 0.0151 ZJK C15 C25 DOUBLE y 1.383 0.0107 1.383 0.0107 @@ -239,112 +236,120 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZJK RU2 O5 H27 109.47 5.0 -ZJK RU2 O1 C8 109.47 5.0 -ZJK RU1 O2 C8 109.47 5.0 -ZJK C5 N1 C13 121.881 3.00 -ZJK C1 N4 C16 121.881 3.00 -ZJK C16 N3 C3 121.881 3.00 -ZJK C13 N2 C9 121.881 3.00 -ZJK C4 C1 N4 120.513 3.00 -ZJK C4 C1 C11 118.975 1.62 -ZJK N4 C1 C11 120.513 3.00 -ZJK C3 C2 C18 120.173 1.50 -ZJK C3 C2 H1 119.759 1.50 -ZJK C18 C2 H1 120.071 1.50 -ZJK N3 C3 C7 120.513 3.00 -ZJK N3 C3 C2 120.513 3.00 -ZJK C7 C3 C2 118.975 1.62 -ZJK C12 C4 C1 120.173 1.50 -ZJK C12 C4 H2 120.071 1.50 -ZJK C1 C4 H2 119.759 1.50 -ZJK C15 C5 C20 118.975 1.62 -ZJK C15 C5 N1 120.513 3.00 -ZJK C20 C5 N1 120.513 3.00 -ZJK C12 C6 C17 119.822 1.50 -ZJK C12 C6 H3 120.089 1.50 -ZJK C17 C6 H3 120.089 1.50 -ZJK C3 C7 C10 120.173 1.50 -ZJK C3 C7 H4 119.759 1.50 -ZJK C10 C7 H4 120.071 1.50 -ZJK O1 C8 O2 109.961 3.00 -ZJK O1 C8 H5 109.611 2.15 -ZJK O1 C8 H6 109.611 2.15 -ZJK O2 C8 H5 109.611 2.15 -ZJK O2 C8 H6 109.611 2.15 -ZJK H5 C8 H6 108.220 3.00 -ZJK N2 C9 C23 120.513 3.00 -ZJK N2 C9 C21 120.513 3.00 -ZJK C23 C9 C21 118.975 1.62 -ZJK C7 C10 C14 120.425 1.50 -ZJK C7 C10 H7 119.636 1.50 -ZJK C14 C10 H7 119.939 1.50 -ZJK C1 C11 C17 120.173 1.50 -ZJK C1 C11 H8 119.759 1.50 -ZJK C17 C11 H8 120.071 1.50 -ZJK C4 C12 C6 120.425 1.50 -ZJK C4 C12 H9 119.636 1.50 -ZJK C6 C12 H9 119.939 1.50 -ZJK N1 C13 N2 111.808 3.00 -ZJK N1 C13 H10 109.454 1.50 -ZJK N1 C13 H11 109.454 1.50 -ZJK N2 C13 H10 109.454 1.50 -ZJK N2 C13 H11 109.454 1.50 -ZJK H10 C13 H11 108.281 2.24 -ZJK C10 C14 C18 119.822 1.50 -ZJK C10 C14 H12 120.089 1.50 -ZJK C18 C14 H12 120.089 1.50 -ZJK C25 C15 C5 120.173 1.50 -ZJK C25 C15 H13 120.071 1.50 -ZJK C5 C15 H13 119.759 1.50 -ZJK N4 C16 N3 111.808 3.00 -ZJK N4 C16 H14 109.454 1.50 -ZJK N4 C16 H15 109.454 1.50 -ZJK N3 C16 H14 109.454 1.50 -ZJK N3 C16 H15 109.454 1.50 -ZJK H14 C16 H15 108.281 2.24 -ZJK C6 C17 C11 120.425 1.50 -ZJK C6 C17 H16 119.939 1.50 -ZJK C11 C17 H16 119.636 1.50 -ZJK C2 C18 C14 120.425 1.50 -ZJK C2 C18 H17 119.636 1.50 -ZJK C14 C18 H17 119.939 1.50 -ZJK C26 C20 C5 120.173 1.50 -ZJK C26 C20 H18 120.071 1.50 -ZJK C5 C20 H18 119.759 1.50 -ZJK C9 C21 C28 120.173 1.50 -ZJK C9 C21 H19 119.759 1.50 -ZJK C28 C21 H19 120.071 1.50 -ZJK C9 C23 C27 120.173 1.50 -ZJK C9 C23 H20 119.759 1.50 -ZJK C27 C23 H20 120.071 1.50 -ZJK C29 C25 C15 120.425 1.50 -ZJK C29 C25 H21 119.939 1.50 -ZJK C15 C25 H21 119.636 1.50 -ZJK C29 C26 C20 120.425 1.50 -ZJK C29 C26 H22 119.939 1.50 -ZJK C20 C26 H22 119.636 1.50 -ZJK C23 C27 C30 120.425 1.50 -ZJK C23 C27 H23 119.636 1.50 -ZJK C30 C27 H23 119.939 1.50 -ZJK C21 C28 C30 120.425 1.50 -ZJK C21 C28 H24 119.636 1.50 -ZJK C30 C28 H24 119.939 1.50 -ZJK C25 C29 C26 119.822 1.50 -ZJK C25 C29 H25 120.089 1.50 -ZJK C26 C29 H25 120.089 1.50 -ZJK C27 C30 C28 119.822 1.50 -ZJK C27 C30 H26 120.089 1.50 -ZJK C28 C30 H26 120.089 1.50 -ZJK O2 RU1 N2 180.0 5.0 -ZJK O2 RU1 N3 90.0 5.0 -ZJK N2 RU1 N3 90.0 5.0 -ZJK O5 RU2 N1 90.0 5.0 -ZJK O5 RU2 O1 90.0 5.0 -ZJK O5 RU2 N4 90.0 5.0 -ZJK N1 RU2 O1 180.0 5.0 -ZJK N1 RU2 N4 90.0 5.0 -ZJK O1 RU2 N4 90.0 5.0 +ZJK RU2 O5 H27 109.47 5.0 +ZJK RU2 O1 C8 109.47 5.0 +ZJK RU2 N1 C5 119.0595 5.0 +ZJK RU2 N1 C13 119.0595 5.0 +ZJK RU2 N4 C1 119.0595 5.0 +ZJK RU2 N4 C16 119.0595 5.0 +ZJK RU1 O2 C8 109.47 5.0 +ZJK RU1 N2 C13 119.0595 5.0 +ZJK RU1 N2 C9 119.0595 5.0 +ZJK RU1 N3 C16 119.0595 5.0 +ZJK RU1 N3 C3 119.0595 5.0 +ZJK C5 N1 C13 121.881 3.00 +ZJK C1 N4 C16 121.881 3.00 +ZJK C16 N3 C3 121.881 3.00 +ZJK C13 N2 C9 121.881 3.00 +ZJK C4 C1 N4 120.513 3.00 +ZJK C4 C1 C11 118.975 1.62 +ZJK N4 C1 C11 120.513 3.00 +ZJK C3 C2 C18 120.173 1.50 +ZJK C3 C2 H1 119.759 1.50 +ZJK C18 C2 H1 120.071 1.50 +ZJK N3 C3 C7 120.513 3.00 +ZJK N3 C3 C2 120.513 3.00 +ZJK C7 C3 C2 118.975 1.62 +ZJK C12 C4 C1 120.173 1.50 +ZJK C12 C4 H2 120.071 1.50 +ZJK C1 C4 H2 119.759 1.50 +ZJK C15 C5 C20 118.975 1.62 +ZJK C15 C5 N1 120.513 3.00 +ZJK C20 C5 N1 120.513 3.00 +ZJK C12 C6 C17 119.822 1.50 +ZJK C12 C6 H3 120.089 1.50 +ZJK C17 C6 H3 120.089 1.50 +ZJK C3 C7 C10 120.173 1.50 +ZJK C3 C7 H4 119.759 1.50 +ZJK C10 C7 H4 120.071 1.50 +ZJK O1 C8 O2 109.961 3.00 +ZJK O1 C8 H5 109.611 2.15 +ZJK O1 C8 H6 109.611 2.15 +ZJK O2 C8 H5 109.611 2.15 +ZJK O2 C8 H6 109.611 2.15 +ZJK H5 C8 H6 108.220 3.00 +ZJK N2 C9 C23 120.513 3.00 +ZJK N2 C9 C21 120.513 3.00 +ZJK C23 C9 C21 118.975 1.62 +ZJK C7 C10 C14 120.425 1.50 +ZJK C7 C10 H7 119.636 1.50 +ZJK C14 C10 H7 119.939 1.50 +ZJK C1 C11 C17 120.173 1.50 +ZJK C1 C11 H8 119.759 1.50 +ZJK C17 C11 H8 120.071 1.50 +ZJK C4 C12 C6 120.425 1.50 +ZJK C4 C12 H9 119.636 1.50 +ZJK C6 C12 H9 119.939 1.50 +ZJK N1 C13 N2 111.808 3.00 +ZJK N1 C13 H10 109.454 1.50 +ZJK N1 C13 H11 109.454 1.50 +ZJK N2 C13 H10 109.454 1.50 +ZJK N2 C13 H11 109.454 1.50 +ZJK H10 C13 H11 108.281 2.24 +ZJK C10 C14 C18 119.822 1.50 +ZJK C10 C14 H12 120.089 1.50 +ZJK C18 C14 H12 120.089 1.50 +ZJK C25 C15 C5 120.173 1.50 +ZJK C25 C15 H13 120.071 1.50 +ZJK C5 C15 H13 119.759 1.50 +ZJK N4 C16 N3 111.808 3.00 +ZJK N4 C16 H14 109.454 1.50 +ZJK N4 C16 H15 109.454 1.50 +ZJK N3 C16 H14 109.454 1.50 +ZJK N3 C16 H15 109.454 1.50 +ZJK H14 C16 H15 108.281 2.24 +ZJK C6 C17 C11 120.425 1.50 +ZJK C6 C17 H16 119.939 1.50 +ZJK C11 C17 H16 119.636 1.50 +ZJK C2 C18 C14 120.425 1.50 +ZJK C2 C18 H17 119.636 1.50 +ZJK C14 C18 H17 119.939 1.50 +ZJK C26 C20 C5 120.173 1.50 +ZJK C26 C20 H18 120.071 1.50 +ZJK C5 C20 H18 119.759 1.50 +ZJK C9 C21 C28 120.173 1.50 +ZJK C9 C21 H19 119.759 1.50 +ZJK C28 C21 H19 120.071 1.50 +ZJK C9 C23 C27 120.173 1.50 +ZJK C9 C23 H20 119.759 1.50 +ZJK C27 C23 H20 120.071 1.50 +ZJK C29 C25 C15 120.425 1.50 +ZJK C29 C25 H21 119.939 1.50 +ZJK C15 C25 H21 119.636 1.50 +ZJK C29 C26 C20 120.425 1.50 +ZJK C29 C26 H22 119.939 1.50 +ZJK C20 C26 H22 119.636 1.50 +ZJK C23 C27 C30 120.425 1.50 +ZJK C23 C27 H23 119.636 1.50 +ZJK C30 C27 H23 119.939 1.50 +ZJK C21 C28 C30 120.425 1.50 +ZJK C21 C28 H24 119.636 1.50 +ZJK C30 C28 H24 119.939 1.50 +ZJK C25 C29 C26 119.822 1.50 +ZJK C25 C29 H25 120.089 1.50 +ZJK C26 C29 H25 120.089 1.50 +ZJK C27 C30 C28 119.822 1.50 +ZJK C27 C30 H26 120.089 1.50 +ZJK C28 C30 H26 120.089 1.50 +ZJK O2 RU1 N2 180.0 5.0 +ZJK O2 RU1 N3 90.0 5.0 +ZJK N2 RU1 N3 90.0 5.0 +ZJK O5 RU2 O1 65.86 5.0 +ZJK O5 RU2 N1 130.26 5.0 +ZJK O5 RU2 N4 136.32 5.0 +ZJK O1 RU2 N1 142.8 5.0 +ZJK O1 RU2 N4 130.26 5.0 +ZJK N1 RU2 N4 65.86 5.0 loop_ _chem_comp_tor.comp_id @@ -356,68 +361,60 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZJK const_41 C25 C15 C5 C20 0.000 0.0 1 -ZJK const_44 H13 C15 C5 N1 0.000 0.0 1 -ZJK const_81 C26 C20 C5 C15 0.000 0.0 1 -ZJK const_84 H18 C20 C5 N1 0.000 0.0 1 -ZJK const_29 C4 C12 C6 C17 0.000 0.0 1 -ZJK const_32 H9 C12 C6 H3 0.000 0.0 1 -ZJK const_33 C11 C17 C6 C12 0.000 0.0 1 -ZJK const_36 H16 C17 C6 H3 0.000 0.0 1 -ZJK const_sp2_sp2_9 C14 C10 C7 C3 0.000 0.0 1 -ZJK const_12 H7 C10 C7 H4 0.000 0.0 1 -ZJK const_95 C28 C21 C9 C23 0.000 0.0 1 -ZJK const_98 H19 C21 C9 N2 0.000 0.0 1 -ZJK const_61 C27 C23 C9 C21 0.000 0.0 1 -ZJK const_64 H20 C23 C9 N2 0.000 0.0 1 -ZJK const_13 C7 C10 C14 C18 0.000 0.0 1 -ZJK const_16 H7 C10 C14 H12 0.000 0.0 1 -ZJK const_37 C1 C11 C17 C6 0.000 0.0 1 -ZJK const_40 H8 C11 C17 H16 0.000 0.0 1 -ZJK const_17 C10 C14 C18 C2 0.000 0.0 1 -ZJK const_20 H12 C14 C18 H17 0.000 0.0 1 -ZJK const_45 C5 C15 C25 C29 0.000 0.0 1 -ZJK const_48 H13 C15 C25 H21 0.000 0.0 1 -ZJK const_57 C5 C20 C26 C29 0.000 0.0 1 -ZJK const_60 H18 C20 C26 H22 0.000 0.0 1 -ZJK const_77 C9 C21 C28 C30 0.000 0.0 1 -ZJK const_80 H19 C21 C28 H24 0.000 0.0 1 -ZJK const_65 C9 C23 C27 C30 0.000 0.0 1 -ZJK const_68 H20 C23 C27 H23 0.000 0.0 1 -ZJK const_49 C15 C25 C29 C26 0.000 0.0 1 -ZJK const_52 H21 C25 C29 H25 0.000 0.0 1 -ZJK const_53 C20 C26 C29 C25 0.000 0.0 1 -ZJK const_56 H22 C26 C29 H25 0.000 0.0 1 -ZJK const_69 C23 C27 C30 C28 0.000 0.0 1 -ZJK const_72 H23 C27 C30 H26 0.000 0.0 1 -ZJK sp2_sp2_85 C15 C5 N1 C13 180.000 5.0 2 -ZJK sp2_sp3_2 C5 N1 C13 N2 120.000 20.0 6 -ZJK const_73 C21 C28 C30 C27 0.000 0.0 1 -ZJK const_76 H24 C28 C30 H26 0.000 0.0 1 -ZJK sp2_sp3_8 C1 N4 C16 N3 120.000 20.0 6 -ZJK sp2_sp2_87 C4 C1 N4 C16 180.000 5.0 2 -ZJK sp2_sp3_11 C3 N3 C16 N4 120.000 20.0 6 -ZJK sp2_sp2_99 C7 C3 N3 C16 180.000 5.0 2 -ZJK sp2_sp2_93 C23 C9 N2 C13 180.000 5.0 2 -ZJK sp2_sp3_5 C9 N2 C13 N1 120.000 20.0 6 -ZJK const_89 C4 C1 C11 C17 0.000 0.0 1 -ZJK const_92 N4 C1 C11 H8 0.000 0.0 1 -ZJK const_21 C11 C1 C4 C12 0.000 0.0 1 -ZJK const_24 N4 C1 C4 H2 0.000 0.0 1 -ZJK const_101 C14 C18 C2 C3 0.000 0.0 1 -ZJK const_104 H17 C18 C2 H1 0.000 0.0 1 -ZJK const_sp2_sp2_1 C18 C2 C3 C7 0.000 0.0 1 -ZJK const_sp2_sp2_4 H1 C2 C3 N3 0.000 0.0 1 -ZJK const_sp2_sp2_5 C2 C3 C7 C10 0.000 0.0 1 -ZJK const_sp2_sp2_8 N3 C3 C7 H4 0.000 0.0 1 -ZJK const_25 C6 C12 C4 C1 0.000 0.0 1 -ZJK const_28 H9 C12 C4 H2 0.000 0.0 1 +ZJK const_0 C25 C15 C5 N1 180.000 0.0 1 +ZJK const_1 C26 C20 C5 N1 180.000 0.0 1 +ZJK const_2 C4 C12 C6 C17 0.000 0.0 1 +ZJK const_3 C11 C17 C6 C12 0.000 0.0 1 +ZJK const_4 C14 C10 C7 C3 0.000 0.0 1 +ZJK const_5 C28 C21 C9 N2 180.000 0.0 1 +ZJK const_6 C27 C23 C9 N2 180.000 0.0 1 +ZJK const_7 C7 C10 C14 C18 0.000 0.0 1 +ZJK const_8 C1 C11 C17 C6 0.000 0.0 1 +ZJK const_9 C10 C14 C18 C2 0.000 0.0 1 +ZJK const_10 C5 C15 C25 C29 0.000 0.0 1 +ZJK const_11 C5 C20 C26 C29 0.000 0.0 1 +ZJK const_12 C9 C21 C28 C30 0.000 0.0 1 +ZJK const_13 C9 C23 C27 C30 0.000 0.0 1 +ZJK const_14 C15 C25 C29 C26 0.000 0.0 1 +ZJK const_15 C20 C26 C29 C25 0.000 0.0 1 +ZJK const_16 C23 C27 C30 C28 0.000 0.0 1 +ZJK sp2_sp2_1 C15 C5 N1 C13 180.000 5.0 2 +ZJK sp2_sp3_1 C5 N1 C13 N2 120.000 20.0 6 +ZJK const_17 C21 C28 C30 C27 0.000 0.0 1 +ZJK sp2_sp3_2 C1 N4 C16 N3 120.000 20.0 6 +ZJK sp2_sp2_2 C4 C1 N4 C16 180.000 5.0 2 +ZJK sp2_sp3_3 C3 N3 C16 N4 120.000 20.0 6 +ZJK sp2_sp2_3 C7 C3 N3 C16 180.000 5.0 2 +ZJK sp2_sp2_4 C23 C9 N2 C13 180.000 5.0 2 +ZJK sp2_sp3_4 C9 N2 C13 N1 120.000 20.0 6 +ZJK const_18 N4 C1 C11 C17 180.000 0.0 1 +ZJK const_19 N4 C1 C4 C12 180.000 0.0 1 +ZJK const_20 C14 C18 C2 C3 0.000 0.0 1 +ZJK const_21 C18 C2 C3 N3 180.000 0.0 1 +ZJK const_22 N3 C3 C7 C10 180.000 0.0 1 +ZJK const_23 C6 C12 C4 C1 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ZJK plan-5 RU2 0.060 +ZJK plan-5 N1 0.060 +ZJK plan-5 C5 0.060 +ZJK plan-5 C13 0.060 +ZJK plan-6 RU2 0.060 +ZJK plan-6 N4 0.060 +ZJK plan-6 C1 0.060 +ZJK plan-6 C16 0.060 +ZJK plan-7 RU1 0.060 +ZJK plan-7 N2 0.060 +ZJK plan-7 C13 0.060 +ZJK plan-7 C9 0.060 +ZJK plan-8 RU1 0.060 +ZJK plan-8 N3 0.060 +ZJK plan-8 C16 0.060 +ZJK plan-8 C3 0.060 ZJK plan-1 C15 0.020 ZJK plan-1 C20 0.020 ZJK plan-1 C25 0.020 @@ -502,14 +499,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZJK acedrg 290 "dictionary generator" -ZJK acedrg_database 12 "data source" -ZJK rdkit 2019.09.1 "Chemoinformatics tool" -ZJK servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZJK servalcat 0.4.62 'optimization tool' +ZJK acedrg 311 'dictionary generator' +ZJK 'acedrg_database' 12 'data source' +ZJK rdkit 2019.09.1 'Chemoinformatics tool' +ZJK servalcat 0.4.93 'optimization tool' +ZJK metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZJO.cif b/z/ZJO.cif index 7a20acde99..fa9ba1e8d4 100644 --- a/z/ZJO.cif +++ b/z/ZJO.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZJO ZJO 1-oxidanyl-2,4,6,8-tetraphenyl-2,4,6,8-tetraza-1$l^{4},5$l^{3}-diruthenabicyclo[3.3.0]octane NON-POLYMER 56 31 . data_comp_ZJO - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,64 +20,64 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZJO RU1 RU1 RU RU 2.00 2.099 -26.759 16.770 -ZJO RU2 RU2 RU RU 3.00 2.307 -28.133 18.484 -ZJO N1 N1 N N -1 3.983 -26.608 19.629 -ZJO N4 N4 N N -1 -0.100 -28.728 18.225 -ZJO N3 N3 N N -1 -0.185 -27.575 16.076 -ZJO N2 N2 N N -1 3.655 -25.057 17.770 -ZJO C1 C1 C CR6 0 -0.621 -29.092 19.464 -ZJO C2 C2 C CR16 0 0.364 -26.186 14.194 -ZJO C3 C3 C CR6 0 -0.584 -26.656 15.106 -ZJO C4 C4 C CR16 0 0.247 -29.284 20.538 -ZJO C5 C5 C CR6 0 3.972 -27.049 20.953 -ZJO C6 C6 C CR16 0 -1.596 -29.836 21.965 -ZJO C7 C7 C CR16 0 -1.906 -26.202 14.991 -ZJO C9 C9 C CR6 0 3.216 -23.919 17.095 -ZJO C10 C10 C CR16 0 -2.247 -25.294 14.006 -ZJO C11 C11 C CR16 0 -1.992 -29.291 19.667 -ZJO C12 C12 C CR16 0 -0.245 -29.652 21.777 -ZJO C13 C13 C CH2 0 3.081 -25.603 19.020 -ZJO C14 C14 C CR16 0 -1.300 -24.835 13.120 -ZJO C15 C15 C CR16 0 4.070 -26.174 22.045 -ZJO C16 C16 C CH2 0 -0.360 -27.444 17.539 -ZJO C17 C17 C CR16 0 -2.465 -29.655 20.914 -ZJO C18 C18 C CR16 0 0.000 -25.279 13.215 -ZJO C20 C20 C CR16 0 3.891 -28.421 21.206 -ZJO C21 C21 C CR16 0 3.196 -22.651 17.692 -ZJO C23 C23 C CR16 0 2.803 -24.037 15.766 -ZJO C25 C25 C CR16 0 4.061 -26.667 23.337 -ZJO C26 C26 C CR16 0 3.884 -28.892 22.506 -ZJO C27 C27 C CR16 0 2.369 -22.923 15.069 -ZJO C28 C28 C CR16 0 2.756 -21.552 16.978 -ZJO C29 C29 C CR16 0 3.970 -28.020 23.567 -ZJO C30 C30 C CR16 0 2.346 -21.687 15.672 -ZJO O5 O5 O O -1 2.663 -30.146 17.962 -ZJO H1 H1 H H 0 1.255 -26.483 14.253 -ZJO H2 H2 H H 0 1.170 -29.161 20.418 -ZJO H3 H3 H H 0 -1.925 -30.087 22.814 -ZJO H4 H4 H H 0 -2.560 -26.509 15.595 -ZJO H5 H5 H H 0 -3.138 -24.990 13.941 -ZJO H6 H6 H H 0 -2.593 -29.165 18.953 -ZJO H7 H7 H H 0 0.351 -29.776 22.497 -ZJO H8 H8 H H 0 2.215 -26.015 18.828 -ZJO H9 H9 H H 0 2.931 -24.871 19.655 -ZJO H10 H10 H H 0 -1.541 -24.217 12.449 -ZJO H11 H11 H H 0 4.129 -25.246 21.896 -ZJO H12 H12 H H 0 -1.275 -27.151 17.733 -ZJO H13 H13 H H 0 0.251 -26.761 17.881 -ZJO H14 H14 H H 0 -3.391 -29.782 21.043 -ZJO H15 H15 H H 0 0.649 -24.964 12.608 -ZJO H16 H16 H H 0 3.829 -29.025 20.486 -ZJO H17 H17 H H 0 3.472 -22.552 18.587 -ZJO H18 H18 H H 0 2.816 -24.879 15.346 -ZJO H19 H19 H H 0 4.120 -26.069 24.064 -ZJO H20 H20 H H 0 3.822 -29.820 22.665 -ZJO H21 H21 H H 0 2.088 -23.015 14.174 -ZJO H22 H22 H H 0 2.740 -20.704 17.391 -ZJO H23 H23 H H 0 3.967 -28.350 24.452 -ZJO H24 H24 H H 0 2.049 -20.932 15.189 -ZJO H25 H25 H H 0 1.938 -30.492 17.638 +ZJO RU1 RU1 RU RU 2.00 2.474 -26.878 16.550 +ZJO RU2 RU2 RU RU 3.00 2.073 -28.567 18.381 +ZJO N1 N1 N N -1 2.319 -26.866 19.713 +ZJO N4 N4 N N -1 -0.080 -28.633 18.254 +ZJO N3 N3 N N -1 -0.074 -27.199 16.175 +ZJO N2 N2 N N -1 2.281 -25.247 17.846 +ZJO C1 C1 C CR6 0 -0.663 -28.936 19.497 +ZJO C2 C2 C CR16 0 0.191 -25.508 14.515 +ZJO C3 C3 C CR6 0 -0.637 -26.461 15.111 +ZJO C4 C4 C CR16 0 0.122 -29.709 20.355 +ZJO C5 C5 C CR6 0 3.067 -27.035 20.898 +ZJO C6 C6 C CR16 0 -1.572 -29.624 22.048 +ZJO C7 C7 C CR16 0 -1.950 -26.600 14.608 +ZJO C9 C9 C CR6 0 2.301 -23.987 17.226 +ZJO C10 C10 C CR16 0 -2.385 -25.813 13.558 +ZJO C11 C11 C CR16 0 -1.908 -28.476 19.974 +ZJO C12 C12 C CR16 0 -0.346 -30.063 21.607 +ZJO C13 C13 C CH2 0 1.683 -25.649 19.142 +ZJO C14 C14 C CR16 0 -1.550 -24.883 12.989 +ZJO C15 C15 C CR16 0 3.531 -26.001 21.738 +ZJO C16 C16 C CH2 0 -0.763 -28.227 16.996 +ZJO C17 C17 C CR16 0 -2.349 -28.836 21.234 +ZJO C18 C18 C CR16 0 -0.268 -24.732 13.465 +ZJO C20 C20 C CR16 0 3.323 -28.356 21.286 +ZJO C21 C21 C CR16 0 1.523 -22.878 17.615 +ZJO C23 C23 C CR16 0 3.126 -23.851 16.104 +ZJO C25 C25 C CR16 0 4.243 -26.297 22.886 +ZJO C26 C26 C CR16 0 4.032 -28.625 22.443 +ZJO C27 C27 C CR16 0 3.191 -22.649 15.422 +ZJO C28 C28 C CR16 0 1.606 -21.688 16.916 +ZJO C29 C29 C CR16 0 4.490 -27.602 23.239 +ZJO C30 C30 C CR16 0 2.435 -21.573 15.825 +ZJO O5 O5 O O -1 3.172 -30.404 18.389 +ZJO H1 H1 H H 0 1.068 -25.397 14.828 +ZJO H2 H2 H H 0 0.957 -30.026 20.059 +ZJO H3 H3 H H 0 -1.879 -29.863 22.908 +ZJO H4 H4 H H 0 -2.536 -27.232 14.986 +ZJO H5 H5 H H 0 -3.264 -25.917 13.232 +ZJO H6 H6 H H 0 -2.452 -27.938 19.426 +ZJO H7 H7 H H 0 0.188 -30.603 22.167 +ZJO H8 H8 H H 0 0.726 -25.821 19.012 +ZJO H9 H9 H H 0 1.762 -24.908 19.777 +ZJO H10 H10 H H 0 -1.854 -24.349 12.272 +ZJO H11 H11 H H 0 3.374 -25.102 21.507 +ZJO H12 H12 H H 0 -0.894 -29.027 16.443 +ZJO H13 H13 H H 0 -1.659 -27.898 17.214 +ZJO H14 H14 H H 0 -3.191 -28.535 21.536 +ZJO H15 H15 H H 0 0.305 -24.094 13.074 +ZJO H16 H16 H H 0 3.016 -29.065 20.750 +ZJO H17 H17 H H 0 0.951 -22.941 18.360 +ZJO H18 H18 H H 0 3.649 -24.581 15.820 +ZJO H19 H19 H H 0 4.557 -25.596 23.432 +ZJO H20 H20 H H 0 4.203 -29.521 22.685 +ZJO H21 H21 H H 0 3.760 -22.569 14.674 +ZJO H22 H22 H H 0 1.088 -20.950 17.192 +ZJO H23 H23 H H 0 4.975 -27.796 24.026 +ZJO H24 H24 H H 0 2.486 -20.757 15.354 +ZJO H25 H25 H H 0 2.648 -31.054 18.620 loop_ _chem_comp_acedrg.comp_id @@ -151,11 +150,11 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZJO N3 RU1 SING n 2.17 0.2 2.17 0.2 -ZJO RU1 N2 SING n 2.17 0.2 2.17 0.2 -ZJO N4 RU2 SING n 2.17 0.2 2.17 0.2 -ZJO RU2 N1 SING n 2.17 0.2 2.17 0.2 -ZJO RU2 O5 SING n 2.12 0.2 2.12 0.2 +ZJO N3 RU1 SINGLE n 2.17 0.2 2.17 0.2 +ZJO RU1 N2 SINGLE n 2.17 0.2 2.17 0.2 +ZJO N4 RU2 SINGLE n 2.09 0.09 2.09 0.09 +ZJO RU2 N1 SINGLE n 2.09 0.09 2.09 0.09 +ZJO RU2 O5 SINGLE n 2.140 0.04 2.140 0.04 ZJO C10 C14 DOUBLE y 1.376 0.0151 1.376 0.0151 ZJO C14 C18 SINGLE y 1.377 0.0146 1.377 0.0146 ZJO C7 C10 SINGLE y 1.383 0.0107 1.383 0.0107 @@ -221,95 +220,104 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZJO RU2 O5 H25 109.47 5.0 -ZJO C13 N1 C5 121.881 3.00 -ZJO C16 N4 C1 121.881 3.00 -ZJO C3 N3 C16 121.881 3.00 -ZJO C9 N2 C13 121.881 3.00 -ZJO N4 C1 C4 120.513 3.00 -ZJO N4 C1 C11 120.513 3.00 -ZJO C4 C1 C11 118.975 1.62 -ZJO C18 C2 C3 120.173 1.50 -ZJO C18 C2 H1 120.071 1.50 -ZJO C3 C2 H1 119.759 1.50 -ZJO C7 C3 C2 118.975 1.62 -ZJO C7 C3 N3 120.513 3.00 -ZJO C2 C3 N3 120.513 3.00 -ZJO C1 C4 C12 120.173 1.50 -ZJO C1 C4 H2 119.759 1.50 -ZJO C12 C4 H2 120.071 1.50 -ZJO N1 C5 C15 120.513 3.00 -ZJO N1 C5 C20 120.513 3.00 -ZJO C15 C5 C20 118.975 1.62 -ZJO C12 C6 C17 119.822 1.50 -ZJO C12 C6 H3 120.089 1.50 -ZJO C17 C6 H3 120.089 1.50 -ZJO C10 C7 C3 120.173 1.50 -ZJO C10 C7 H4 120.071 1.50 -ZJO C3 C7 H4 119.759 1.50 -ZJO C23 C9 C21 118.975 1.62 -ZJO C23 C9 N2 120.513 3.00 -ZJO C21 C9 N2 120.513 3.00 -ZJO C14 C10 C7 120.425 1.50 -ZJO C14 C10 H5 119.939 1.50 -ZJO C7 C10 H5 119.636 1.50 -ZJO C1 C11 C17 120.173 1.50 -ZJO C1 C11 H6 119.759 1.50 -ZJO C17 C11 H6 120.071 1.50 -ZJO C4 C12 C6 120.425 1.50 -ZJO C4 C12 H7 119.636 1.50 -ZJO C6 C12 H7 119.939 1.50 -ZJO N2 C13 N1 111.808 3.00 -ZJO N2 C13 H8 109.454 1.50 -ZJO N2 C13 H9 109.454 1.50 -ZJO N1 C13 H8 109.454 1.50 -ZJO N1 C13 H9 109.454 1.50 -ZJO H8 C13 H9 108.281 2.24 -ZJO C10 C14 C18 119.822 1.50 -ZJO C10 C14 H10 120.089 1.50 -ZJO C18 C14 H10 120.089 1.50 -ZJO C5 C15 C25 120.173 1.50 -ZJO C5 C15 H11 119.759 1.50 -ZJO C25 C15 H11 120.071 1.50 -ZJO N3 C16 N4 111.808 3.00 -ZJO N3 C16 H12 109.454 1.50 -ZJO N3 C16 H13 109.454 1.50 -ZJO N4 C16 H12 109.454 1.50 -ZJO N4 C16 H13 109.454 1.50 -ZJO H12 C16 H13 108.281 2.24 -ZJO C11 C17 C6 120.425 1.50 -ZJO C11 C17 H14 119.636 1.50 -ZJO C6 C17 H14 119.939 1.50 -ZJO C14 C18 C2 120.425 1.50 -ZJO C14 C18 H15 119.939 1.50 -ZJO C2 C18 H15 119.636 1.50 -ZJO C5 C20 C26 120.173 1.50 -ZJO C5 C20 H16 119.759 1.50 -ZJO C26 C20 H16 120.071 1.50 -ZJO C28 C21 C9 120.173 1.50 -ZJO C28 C21 H17 120.071 1.50 -ZJO C9 C21 H17 119.759 1.50 -ZJO C27 C23 C9 120.173 1.50 -ZJO C27 C23 H18 120.071 1.50 -ZJO C9 C23 H18 119.759 1.50 -ZJO C15 C25 C29 120.425 1.50 -ZJO C15 C25 H19 119.636 1.50 -ZJO C29 C25 H19 119.939 1.50 -ZJO C20 C26 C29 120.425 1.50 -ZJO C20 C26 H20 119.636 1.50 -ZJO C29 C26 H20 119.939 1.50 -ZJO C30 C27 C23 120.425 1.50 -ZJO C30 C27 H21 119.939 1.50 -ZJO C23 C27 H21 119.636 1.50 -ZJO C30 C28 C21 120.425 1.50 -ZJO C30 C28 H22 119.939 1.50 -ZJO C21 C28 H22 119.636 1.50 -ZJO C25 C29 C26 119.822 1.50 -ZJO C25 C29 H23 120.089 1.50 -ZJO C26 C29 H23 120.089 1.50 -ZJO C27 C30 C28 119.822 1.50 -ZJO C27 C30 H24 120.089 1.50 -ZJO C28 C30 H24 120.089 1.50 +ZJO RU1 N3 C3 119.0595 5.0 +ZJO RU1 N3 C16 119.0595 5.0 +ZJO RU1 N2 C9 119.0595 5.0 +ZJO RU1 N2 C13 119.0595 5.0 +ZJO RU2 N4 C16 119.0595 5.0 +ZJO RU2 N4 C1 119.0595 5.0 +ZJO RU2 N1 C13 119.0595 5.0 +ZJO RU2 N1 C5 119.0595 5.0 +ZJO RU2 O5 H25 109.47 5.0 +ZJO C13 N1 C5 121.881 3.00 +ZJO C16 N4 C1 121.881 3.00 +ZJO C3 N3 C16 121.881 3.00 +ZJO C9 N2 C13 121.881 3.00 +ZJO N4 C1 C4 120.513 3.00 +ZJO N4 C1 C11 120.513 3.00 +ZJO C4 C1 C11 118.975 1.62 +ZJO C18 C2 C3 120.173 1.50 +ZJO C18 C2 H1 120.071 1.50 +ZJO C3 C2 H1 119.759 1.50 +ZJO C7 C3 C2 118.975 1.62 +ZJO C7 C3 N3 120.513 3.00 +ZJO C2 C3 N3 120.513 3.00 +ZJO C1 C4 C12 120.173 1.50 +ZJO C1 C4 H2 119.759 1.50 +ZJO C12 C4 H2 120.071 1.50 +ZJO N1 C5 C15 120.513 3.00 +ZJO N1 C5 C20 120.513 3.00 +ZJO C15 C5 C20 118.975 1.62 +ZJO C12 C6 C17 119.822 1.50 +ZJO C12 C6 H3 120.089 1.50 +ZJO C17 C6 H3 120.089 1.50 +ZJO C10 C7 C3 120.173 1.50 +ZJO C10 C7 H4 120.071 1.50 +ZJO C3 C7 H4 119.759 1.50 +ZJO C23 C9 C21 118.975 1.62 +ZJO C23 C9 N2 120.513 3.00 +ZJO C21 C9 N2 120.513 3.00 +ZJO C14 C10 C7 120.425 1.50 +ZJO C14 C10 H5 119.939 1.50 +ZJO C7 C10 H5 119.636 1.50 +ZJO C1 C11 C17 120.173 1.50 +ZJO C1 C11 H6 119.759 1.50 +ZJO C17 C11 H6 120.071 1.50 +ZJO C4 C12 C6 120.425 1.50 +ZJO C4 C12 H7 119.636 1.50 +ZJO C6 C12 H7 119.939 1.50 +ZJO N2 C13 N1 111.808 3.00 +ZJO N2 C13 H8 109.454 1.50 +ZJO N2 C13 H9 109.454 1.50 +ZJO N1 C13 H8 109.454 1.50 +ZJO N1 C13 H9 109.454 1.50 +ZJO H8 C13 H9 108.281 2.24 +ZJO C10 C14 C18 119.822 1.50 +ZJO C10 C14 H10 120.089 1.50 +ZJO C18 C14 H10 120.089 1.50 +ZJO C5 C15 C25 120.173 1.50 +ZJO C5 C15 H11 119.759 1.50 +ZJO C25 C15 H11 120.071 1.50 +ZJO N3 C16 N4 111.808 3.00 +ZJO N3 C16 H12 109.454 1.50 +ZJO N3 C16 H13 109.454 1.50 +ZJO N4 C16 H12 109.454 1.50 +ZJO N4 C16 H13 109.454 1.50 +ZJO H12 C16 H13 108.281 2.24 +ZJO C11 C17 C6 120.425 1.50 +ZJO C11 C17 H14 119.636 1.50 +ZJO C6 C17 H14 119.939 1.50 +ZJO C14 C18 C2 120.425 1.50 +ZJO C14 C18 H15 119.939 1.50 +ZJO C2 C18 H15 119.636 1.50 +ZJO C5 C20 C26 120.173 1.50 +ZJO C5 C20 H16 119.759 1.50 +ZJO C26 C20 H16 120.071 1.50 +ZJO C28 C21 C9 120.173 1.50 +ZJO C28 C21 H17 120.071 1.50 +ZJO C9 C21 H17 119.759 1.50 +ZJO C27 C23 C9 120.173 1.50 +ZJO C27 C23 H18 120.071 1.50 +ZJO C9 C23 H18 119.759 1.50 +ZJO C15 C25 C29 120.425 1.50 +ZJO C15 C25 H19 119.636 1.50 +ZJO C29 C25 H19 119.939 1.50 +ZJO C20 C26 C29 120.425 1.50 +ZJO C20 C26 H20 119.636 1.50 +ZJO C29 C26 H20 119.939 1.50 +ZJO C30 C27 C23 120.425 1.50 +ZJO C30 C27 H21 119.939 1.50 +ZJO C23 C27 H21 119.636 1.50 +ZJO C30 C28 C21 120.425 1.50 +ZJO C30 C28 H22 119.939 1.50 +ZJO C21 C28 H22 119.636 1.50 +ZJO C25 C29 C26 119.822 1.50 +ZJO C25 C29 H23 120.089 1.50 +ZJO C26 C29 H23 120.089 1.50 +ZJO C27 C30 C28 119.822 1.50 +ZJO C27 C30 H24 120.089 1.50 +ZJO C28 C30 H24 120.089 1.50 +ZJO N1 RU2 N4 97.65 5.0 loop_ _chem_comp_tor.comp_id @@ -321,68 +329,60 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZJO sp2_sp3_11 C5 N1 C13 N2 120.000 20.0 6 -ZJO sp2_sp2_99 C15 C5 N1 C13 180.000 5.0 2 -ZJO const_13 C14 C10 C7 C3 0.000 0.0 1 -ZJO const_16 H5 C10 C7 H4 0.000 0.0 1 -ZJO const_87 C28 C21 C9 C23 0.000 0.0 1 -ZJO const_90 H17 C21 C9 N2 0.000 0.0 1 -ZJO const_61 C27 C23 C9 C21 0.000 0.0 1 -ZJO const_64 H18 C23 C9 N2 0.000 0.0 1 -ZJO const_sp2_sp2_9 C7 C10 C14 C18 0.000 0.0 1 -ZJO const_12 H5 C10 C14 H10 0.000 0.0 1 -ZJO const_37 C1 C11 C17 C6 0.000 0.0 1 -ZJO const_40 H6 C11 C17 H14 0.000 0.0 1 -ZJO const_sp2_sp2_5 C10 C14 C18 C2 0.000 0.0 1 -ZJO const_sp2_sp2_8 H10 C14 C18 H15 0.000 0.0 1 -ZJO const_45 C5 C15 C25 C29 0.000 0.0 1 -ZJO const_48 H11 C15 C25 H19 0.000 0.0 1 -ZJO sp2_sp3_5 C1 N4 C16 N3 120.000 20.0 6 -ZJO sp2_sp2_93 C4 C1 N4 C16 180.000 5.0 2 -ZJO const_57 C5 C20 C26 C29 0.000 0.0 1 -ZJO const_60 H16 C20 C26 H20 0.000 0.0 1 -ZJO const_77 C9 C21 C28 C30 0.000 0.0 1 -ZJO const_80 H17 C21 C28 H22 0.000 0.0 1 -ZJO const_65 C9 C23 C27 C30 0.000 0.0 1 -ZJO const_68 H18 C23 C27 H21 0.000 0.0 1 -ZJO const_49 C15 C25 C29 C26 0.000 0.0 1 -ZJO const_52 H19 C25 C29 H23 0.000 0.0 1 -ZJO const_53 C20 C26 C29 C25 0.000 0.0 1 -ZJO const_56 H20 C26 C29 H23 0.000 0.0 1 -ZJO const_69 C23 C27 C30 C28 0.000 0.0 1 -ZJO const_72 H21 C27 C30 H24 0.000 0.0 1 -ZJO const_73 C21 C28 C30 C27 0.000 0.0 1 -ZJO const_76 H22 C28 C30 H24 0.000 0.0 1 -ZJO sp2_sp3_2 C3 N3 C16 N4 120.000 20.0 6 -ZJO sp2_sp2_85 C7 C3 N3 C16 180.000 5.0 2 -ZJO sp2_sp2_91 C23 C9 N2 C13 180.000 5.0 2 -ZJO sp2_sp3_8 C9 N2 C13 N1 120.000 20.0 6 -ZJO const_95 C4 C1 C11 C17 0.000 0.0 1 -ZJO const_98 N4 C1 C11 H6 0.000 0.0 1 -ZJO const_21 C11 C1 C4 C12 0.000 0.0 1 -ZJO const_24 N4 C1 C4 H2 0.000 0.0 1 -ZJO const_sp2_sp2_1 C14 C18 C2 C3 0.000 0.0 1 -ZJO const_sp2_sp2_4 H15 C18 C2 H1 0.000 0.0 1 -ZJO const_81 C18 C2 C3 C7 0.000 0.0 1 -ZJO const_84 H1 C2 C3 N3 0.000 0.0 1 -ZJO const_17 C2 C3 C7 C10 0.000 0.0 1 -ZJO const_20 N3 C3 C7 H4 0.000 0.0 1 -ZJO const_25 C6 C12 C4 C1 0.000 0.0 1 -ZJO const_28 H7 C12 C4 H2 0.000 0.0 1 -ZJO const_41 C25 C15 C5 C20 0.000 0.0 1 -ZJO const_44 H11 C15 C5 N1 0.000 0.0 1 -ZJO const_101 C26 C20 C5 C15 0.000 0.0 1 -ZJO const_104 H16 C20 C5 N1 0.000 0.0 1 -ZJO const_29 C4 C12 C6 C17 0.000 0.0 1 -ZJO const_32 H7 C12 C6 H3 0.000 0.0 1 -ZJO const_33 C11 C17 C6 C12 0.000 0.0 1 -ZJO const_36 H14 C17 C6 H3 0.000 0.0 1 +ZJO sp2_sp3_1 C5 N1 C13 N2 120.000 20.0 6 +ZJO sp2_sp2_1 C15 C5 N1 C13 180.000 5.0 2 +ZJO const_0 C14 C10 C7 C3 0.000 0.0 1 +ZJO const_1 C28 C21 C9 N2 180.000 0.0 1 +ZJO const_2 C27 C23 C9 N2 180.000 0.0 1 +ZJO const_3 C7 C10 C14 C18 0.000 0.0 1 +ZJO const_4 C1 C11 C17 C6 0.000 0.0 1 +ZJO const_5 C10 C14 C18 C2 0.000 0.0 1 +ZJO const_6 C5 C15 C25 C29 0.000 0.0 1 +ZJO sp2_sp3_2 C1 N4 C16 N3 120.000 20.0 6 +ZJO sp2_sp2_2 C4 C1 N4 C16 180.000 5.0 2 +ZJO const_7 C5 C20 C26 C29 0.000 0.0 1 +ZJO const_8 C9 C21 C28 C30 0.000 0.0 1 +ZJO const_9 C9 C23 C27 C30 0.000 0.0 1 +ZJO const_10 C15 C25 C29 C26 0.000 0.0 1 +ZJO const_11 C20 C26 C29 C25 0.000 0.0 1 +ZJO const_12 C23 C27 C30 C28 0.000 0.0 1 +ZJO const_13 C21 C28 C30 C27 0.000 0.0 1 +ZJO sp2_sp3_3 C3 N3 C16 N4 120.000 20.0 6 +ZJO sp2_sp2_3 C7 C3 N3 C16 180.000 5.0 2 +ZJO sp2_sp2_4 C23 C9 N2 C13 180.000 5.0 2 +ZJO sp2_sp3_4 C9 N2 C13 N1 120.000 20.0 6 +ZJO const_14 N4 C1 C11 C17 180.000 0.0 1 +ZJO const_15 N4 C1 C4 C12 180.000 0.0 1 +ZJO const_16 C14 C18 C2 C3 0.000 0.0 1 +ZJO const_17 C18 C2 C3 N3 180.000 0.0 1 +ZJO const_18 N3 C3 C7 C10 180.000 0.0 1 +ZJO const_19 C6 C12 C4 C1 0.000 0.0 1 +ZJO const_20 C25 C15 C5 N1 180.000 0.0 1 +ZJO const_21 C26 C20 C5 N1 180.000 0.0 1 +ZJO const_22 C4 C12 C6 C17 0.000 0.0 1 +ZJO const_23 C11 C17 C6 C12 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ZJO plan-5 RU1 0.060 +ZJO plan-5 N3 0.060 +ZJO plan-5 C3 0.060 +ZJO plan-5 C16 0.060 +ZJO plan-6 RU1 0.060 +ZJO plan-6 N2 0.060 +ZJO plan-6 C9 0.060 +ZJO plan-6 C13 0.060 +ZJO plan-7 RU2 0.060 +ZJO plan-7 N4 0.060 +ZJO plan-7 C16 0.060 +ZJO plan-7 C1 0.060 +ZJO plan-8 RU2 0.060 +ZJO plan-8 N1 0.060 +ZJO plan-8 C13 0.060 +ZJO plan-8 C5 0.060 ZJO plan-1 C10 0.020 ZJO plan-1 C14 0.020 ZJO plan-1 C18 0.020 @@ -467,14 +467,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZJO acedrg 290 "dictionary generator" -ZJO acedrg_database 12 "data source" -ZJO rdkit 2019.09.1 "Chemoinformatics tool" -ZJO servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZJO servalcat 0.4.62 'optimization tool' +ZJO acedrg 311 'dictionary generator' +ZJO 'acedrg_database' 12 'data source' +ZJO rdkit 2019.09.1 'Chemoinformatics tool' +ZJO servalcat 0.4.93 'optimization tool' +ZJO metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZJZ.cif b/z/ZJZ.cif new file mode 100644 index 0000000000..f60c91541d --- /dev/null +++ b/z/ZJZ.cif @@ -0,0 +1,321 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZJZ ZJZ . NON-POLYMER 32 20 . + +data_comp_ZJZ +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZJZ PT1 PT1 PT PT 1.00 33.012 1.920 10.130 +ZJZ CL1 CL1 CL CL 0 33.627 8.692 6.016 +ZJZ C12 C12 C CR6 0 32.550 7.768 7.027 +ZJZ C13 C13 C CR16 0 33.012 6.632 7.646 +ZJZ C8 C8 C CR6 0 32.164 5.825 8.425 +ZJZ C9 C9 C CR6 0 30.837 6.295 8.647 +ZJZ N14 N14 N NH2 0 29.933 5.622 9.427 +ZJZ C10 C10 C CR16 0 30.397 7.472 8.002 +ZJZ C11 C11 C CR16 0 31.253 8.201 7.207 +ZJZ C7 C7 C C 0 32.719 4.597 9.107 +ZJZ N8 N8 N N 1 32.129 3.442 9.081 +ZJZ N9 N9 N NH1 0 31.078 3.039 8.272 +ZJZ C22 C22 C C 0 30.584 1.780 8.398 +ZJZ N24 N24 N NH2 0 29.561 1.439 7.629 +ZJZ S23 S23 S S1 0 31.267 0.700 9.485 +ZJZ C4 C4 C CR6 -1 34.356 3.309 10.443 +ZJZ C5 C5 C CR6 0 33.946 4.545 9.965 +ZJZ C3 C3 C CR16 0 35.476 3.195 11.250 +ZJZ C2 C2 C CR16 0 36.165 4.319 11.629 +ZJZ C1 C1 C CR16 0 35.749 5.557 11.190 +ZJZ C6 C6 C CR16 0 34.637 5.687 10.376 +ZJZ H1 H1 H H 0 33.895 6.349 7.493 +ZJZ H2 H2 H H 0 30.164 4.923 9.904 +ZJZ H3 H3 H H 0 29.090 5.878 9.462 +ZJZ H4 H4 H H 0 29.507 7.768 8.131 +ZJZ H5 H5 H H 0 30.953 8.986 6.788 +ZJZ H6 H6 H H 0 30.738 3.596 7.662 +ZJZ H7 H7 H H 0 29.220 0.621 7.691 +ZJZ H8 H8 H H 0 29.205 2.010 7.050 +ZJZ H10 H10 H H 0 35.765 2.352 11.556 +ZJZ H11 H11 H H 0 36.924 4.248 12.186 +ZJZ H13 H13 H H 0 36.226 6.329 11.451 +ZJZ H14 H14 H H 0 34.376 6.542 10.091 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZJZ CL1 Cl(C[6a]C[6a]2) +ZJZ C12 C[6a](C[6a]C[6a]H)2(Cl){1|H<1>,2|C<3>} +ZJZ C13 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>} +ZJZ C8 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[6a]N){1|Cl<1>,1|C<3>,1|H<1>} +ZJZ C9 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(NHH){1|C<3>,2|H<1>} +ZJZ N14 N(C[6a]C[6a]2)(H)2 +ZJZ C10 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|Cl<1>,2|C<3>} +ZJZ C11 C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>} +ZJZ C7 C(C[6a]C[6a]2)2(NN) +ZJZ N8 N(CC[6a]2)(NCH) +ZJZ N9 N(CNS)(NC)(H) +ZJZ C22 C(NHH)(NHN)(S) +ZJZ N24 N(CNS)(H)2 +ZJZ S23 S(CNN) +ZJZ C4 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>} +ZJZ C5 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(CC[6a]N){1|C<3>,2|H<1>} +ZJZ C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a])(H){1|H<1>,2|C<3>} +ZJZ C2 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>} +ZJZ C1 C[6a](C[6a]C[6a]H)2(H){1|C<2>,1|C<3>,1|H<1>} +ZJZ C6 C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>} +ZJZ H1 H(C[6a]C[6a]2) +ZJZ H2 H(NC[6a]H) +ZJZ H3 H(NC[6a]H) +ZJZ H4 H(C[6a]C[6a]2) +ZJZ H5 H(C[6a]C[6a]2) +ZJZ H6 H(NCN) +ZJZ H7 H(NCH) +ZJZ H8 H(NCH) +ZJZ H10 H(C[6a]C[6a]2) +ZJZ H11 H(C[6a]C[6a]2) +ZJZ H13 H(C[6a]C[6a]2) +ZJZ H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZJZ S23 PT1 SINGLE n 2.29 0.07 2.29 0.07 +ZJZ N8 PT1 SINGLE n 2.08 0.05 2.08 0.05 +ZJZ PT1 C4 SINGLE n 2.03 0.06 2.03 0.06 +ZJZ CL1 C12 SINGLE n 1.742 0.0100 1.742 0.0100 +ZJZ C12 C11 DOUBLE y 1.382 0.0108 1.382 0.0108 +ZJZ C12 C13 SINGLE y 1.376 0.0134 1.376 0.0134 +ZJZ C10 C11 SINGLE y 1.379 0.0170 1.379 0.0170 +ZJZ C22 N24 SINGLE n 1.322 0.0100 1.322 0.0100 +ZJZ C13 C8 DOUBLE y 1.404 0.0121 1.404 0.0121 +ZJZ C9 C10 DOUBLE y 1.410 0.0100 1.410 0.0100 +ZJZ N9 C22 SINGLE n 1.352 0.0128 1.352 0.0128 +ZJZ C22 S23 DOUBLE n 1.674 0.0190 1.674 0.0190 +ZJZ N8 N9 SINGLE n 1.382 0.0100 1.382 0.0100 +ZJZ C8 C9 SINGLE y 1.418 0.0100 1.418 0.0100 +ZJZ C8 C7 SINGLE n 1.481 0.0177 1.481 0.0177 +ZJZ C9 N14 SINGLE n 1.359 0.0162 1.359 0.0162 +ZJZ C7 N8 DOUBLE n 1.290 0.0100 1.290 0.0100 +ZJZ C7 C5 SINGLE n 1.490 0.0100 1.490 0.0100 +ZJZ C4 C5 DOUBLE y 1.391 0.0200 1.391 0.0200 +ZJZ C5 C6 SINGLE y 1.390 0.0140 1.390 0.0140 +ZJZ C4 C3 SINGLE y 1.391 0.0200 1.391 0.0200 +ZJZ C1 C6 DOUBLE y 1.382 0.0111 1.382 0.0111 +ZJZ C3 C2 DOUBLE y 1.372 0.0133 1.372 0.0133 +ZJZ C2 C1 SINGLE y 1.376 0.0151 1.376 0.0151 +ZJZ C13 H1 SINGLE n 1.085 0.0150 0.939 0.0139 +ZJZ N14 H2 SINGLE n 1.013 0.0120 0.880 0.0200 +ZJZ N14 H3 SINGLE n 1.013 0.0120 0.880 0.0200 +ZJZ C10 H4 SINGLE n 1.085 0.0150 0.946 0.0200 +ZJZ C11 H5 SINGLE n 1.085 0.0150 0.939 0.0138 +ZJZ N9 H6 SINGLE n 1.013 0.0120 0.894 0.0200 +ZJZ N24 H7 SINGLE n 1.013 0.0120 0.887 0.0200 +ZJZ N24 H8 SINGLE n 1.013 0.0120 0.887 0.0200 +ZJZ C3 H10 SINGLE n 1.085 0.0150 0.943 0.0200 +ZJZ C2 H11 SINGLE n 1.085 0.0150 0.944 0.0172 +ZJZ C1 H13 SINGLE n 1.085 0.0150 0.945 0.0183 +ZJZ C6 H14 SINGLE n 1.085 0.0150 0.942 0.0169 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZJZ PT1 S23 C22 109.47 5.0 +ZJZ PT1 N8 N9 120.9560 5.0 +ZJZ PT1 N8 C7 120.9560 5.0 +ZJZ PT1 C4 C5 119.8795 5.0 +ZJZ PT1 C4 C3 119.8795 5.0 +ZJZ CL1 C12 C11 119.334 1.50 +ZJZ CL1 C12 C13 119.506 1.50 +ZJZ C11 C12 C13 121.160 1.50 +ZJZ C12 C13 C8 120.992 1.50 +ZJZ C12 C13 H1 119.733 1.50 +ZJZ C8 C13 H1 119.275 1.50 +ZJZ C13 C8 C9 118.529 2.03 +ZJZ C13 C8 C7 119.906 1.50 +ZJZ C9 C8 C7 121.565 1.50 +ZJZ C10 C9 C8 119.902 3.00 +ZJZ C10 C9 N14 118.469 1.50 +ZJZ C8 C9 N14 121.629 1.50 +ZJZ C9 N14 H2 119.992 3.00 +ZJZ C9 N14 H3 119.992 3.00 +ZJZ H2 N14 H3 120.017 3.00 +ZJZ C11 C10 C9 119.992 1.50 +ZJZ C11 C10 H4 120.294 1.50 +ZJZ C9 C10 H4 119.714 1.50 +ZJZ C12 C11 C10 119.426 1.50 +ZJZ C12 C11 H5 120.370 1.50 +ZJZ C10 C11 H5 120.204 1.50 +ZJZ C8 C7 N8 120.363 3.00 +ZJZ C8 C7 C5 118.468 3.00 +ZJZ N8 C7 C5 121.169 3.00 +ZJZ N9 N8 C7 118.088 2.68 +ZJZ C22 N9 N8 119.997 1.61 +ZJZ C22 N9 H6 120.183 3.00 +ZJZ N8 N9 H6 119.820 3.00 +ZJZ N24 C22 N9 116.574 1.50 +ZJZ N24 C22 S23 121.713 3.00 +ZJZ N9 C22 S23 121.713 3.00 +ZJZ C22 N24 H7 119.941 3.00 +ZJZ C22 N24 H8 119.941 3.00 +ZJZ H7 N24 H8 120.118 3.00 +ZJZ C5 C4 C3 120.241 3.00 +ZJZ C7 C5 C4 119.550 1.50 +ZJZ C7 C5 C6 120.210 1.50 +ZJZ C4 C5 C6 120.241 1.50 +ZJZ C4 C3 C2 120.241 1.50 +ZJZ C4 C3 H10 120.578 1.50 +ZJZ C2 C3 H10 119.182 1.50 +ZJZ C3 C2 C1 119.466 1.50 +ZJZ C3 C2 H11 120.534 1.50 +ZJZ C1 C2 H11 120.000 1.50 +ZJZ C6 C1 C2 120.392 1.50 +ZJZ C6 C1 H13 119.749 1.50 +ZJZ C2 C1 H13 119.859 1.50 +ZJZ C5 C6 C1 119.421 1.50 +ZJZ C5 C6 H14 120.840 1.50 +ZJZ C1 C6 H14 119.739 1.50 +ZJZ N8 PT1 S23 90.0 5.0 +ZJZ N8 PT1 C4 90.0 5.0 +ZJZ S23 PT1 C4 180.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZJZ sp2_sp2_1 N24 C22 N9 N8 180.000 5.0 2 +ZJZ sp2_sp2_2 N9 C22 N24 H7 180.000 5.0 2 +ZJZ const_0 C3 C4 C5 C7 180.000 0.0 1 +ZJZ const_1 C2 C3 C4 C5 0.000 0.0 1 +ZJZ const_2 C7 C5 C6 C1 180.000 0.0 1 +ZJZ const_3 C1 C2 C3 C4 0.000 0.0 1 +ZJZ const_4 C6 C1 C2 C3 0.000 0.0 1 +ZJZ const_5 C2 C1 C6 C5 0.000 0.0 1 +ZJZ const_6 CL1 C12 C13 C8 180.000 0.0 1 +ZJZ const_7 C10 C11 C12 CL1 180.000 0.0 1 +ZJZ const_8 C12 C13 C8 C7 180.000 0.0 1 +ZJZ const_9 C7 C8 C9 N14 0.000 0.0 1 +ZJZ sp2_sp2_3 N8 C7 C8 C13 0.000 5.0 2 +ZJZ sp2_sp2_4 C10 C9 N14 H2 180.000 5.0 2 +ZJZ const_10 C11 C10 C9 N14 180.000 0.0 1 +ZJZ const_11 C9 C10 C11 C12 0.000 0.0 1 +ZJZ sp2_sp2_5 C4 C5 C7 N8 180.000 5.0 2 +ZJZ sp2_sp2_6 C8 C7 N8 N9 180.000 5.0 2 +ZJZ sp2_sp2_7 C7 N8 N9 C22 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZJZ plan-8 PT1 0.060 +ZJZ plan-8 N8 0.060 +ZJZ plan-8 N9 0.060 +ZJZ plan-8 C7 0.060 +ZJZ plan-9 PT1 0.060 +ZJZ plan-9 C4 0.060 +ZJZ plan-9 C5 0.060 +ZJZ plan-9 C3 0.060 +ZJZ plan-1 C1 0.020 +ZJZ plan-1 C2 0.020 +ZJZ plan-1 C3 0.020 +ZJZ plan-1 C4 0.020 +ZJZ plan-1 C5 0.020 +ZJZ plan-1 C6 0.020 +ZJZ plan-1 C7 0.020 +ZJZ plan-1 H10 0.020 +ZJZ plan-1 H11 0.020 +ZJZ plan-1 H13 0.020 +ZJZ plan-1 H14 0.020 +ZJZ plan-2 C10 0.020 +ZJZ plan-2 C11 0.020 +ZJZ plan-2 C12 0.020 +ZJZ plan-2 C13 0.020 +ZJZ plan-2 C7 0.020 +ZJZ plan-2 C8 0.020 +ZJZ plan-2 C9 0.020 +ZJZ plan-2 CL1 0.020 +ZJZ plan-2 H1 0.020 +ZJZ plan-2 H4 0.020 +ZJZ plan-2 H5 0.020 +ZJZ plan-2 N14 0.020 +ZJZ plan-3 C9 0.020 +ZJZ plan-3 H2 0.020 +ZJZ plan-3 H3 0.020 +ZJZ plan-3 N14 0.020 +ZJZ plan-4 C5 0.020 +ZJZ plan-4 C7 0.020 +ZJZ plan-4 C8 0.020 +ZJZ plan-4 N8 0.020 +ZJZ plan-5 C22 0.020 +ZJZ plan-5 H6 0.020 +ZJZ plan-5 N8 0.020 +ZJZ plan-5 N9 0.020 +ZJZ plan-6 C22 0.020 +ZJZ plan-6 N24 0.020 +ZJZ plan-6 N9 0.020 +ZJZ plan-6 S23 0.020 +ZJZ plan-7 C22 0.020 +ZJZ plan-7 H7 0.020 +ZJZ plan-7 H8 0.020 +ZJZ plan-7 N24 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZJZ ring-1 C4 YES +ZJZ ring-1 C5 YES +ZJZ ring-1 C3 YES +ZJZ ring-1 C2 YES +ZJZ ring-1 C1 YES +ZJZ ring-1 C6 YES +ZJZ ring-2 C12 YES +ZJZ ring-2 C13 YES +ZJZ ring-2 C8 YES +ZJZ ring-2 C9 YES +ZJZ ring-2 C10 YES +ZJZ ring-2 C11 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZJZ acedrg 311 'dictionary generator' +ZJZ 'acedrg_database' 12 'data source' +ZJZ rdkit 2019.09.1 'Chemoinformatics tool' +ZJZ servalcat 0.4.93 'optimization tool' +ZJZ metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZKG.cif b/z/ZKG.cif index 82c486337e..36f9950a00 100644 --- a/z/ZKG.cif +++ b/z/ZKG.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZKG ZKG "ZIRCONIUM(IV) PHOSPHOTUNGSTATE KEGGIN" NON-POLYMER 40 40 . data_comp_ZKG - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,58 +20,58 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZKG W22 W22 W W 10.00 -20.797 -18.705 -2.422 -ZKG W20 W20 W W 10.00 -19.086 -18.716 -0.540 -ZKG W21 W21 W W 10.00 -18.903 -20.448 -2.390 -ZKG W18 W18 W W 11.00 -22.932 -21.016 -2.661 -ZKG ZR1 ZR1 ZR ZR 8.00 -23.709 -23.728 -0.704 -ZKG W17 W17 W W 11.00 -21.036 -22.766 -2.634 -ZKG W13 W13 W W 11.00 -20.824 -22.933 1.512 -ZKG W16 W16 W W 11.00 -18.965 -22.804 -0.254 -ZKG W15 W15 W W 11.00 -19.108 -21.047 1.600 -ZKG W12 W12 W W 11.00 -23.182 -20.762 1.475 -ZKG W19 W19 W W 11.00 -23.173 -18.918 -0.312 -ZKG W14 W14 W W 11.00 -21.441 -18.897 1.569 -ZKG O74 O74 O O -2 -21.144 -17.466 -3.593 -ZKG O67 O67 O O -2 -21.955 -19.704 -3.248 -ZKG O68 O68 O O -2 -22.159 -18.141 -1.495 -ZKG O69 O69 O O -2 -19.720 -17.557 -1.676 -ZKG O73 O73 O O -2 -19.553 -19.274 -3.503 -ZKG O62 O62 O O 0 -20.142 -19.874 -1.303 -ZKG O70 O70 O O -2 -17.959 -17.484 -0.051 -ZKG O64 O64 O O -2 -18.414 -19.731 0.700 -ZKG O63 O63 O O -2 -20.167 -18.116 0.681 -ZKG O72 O72 O O -2 -17.623 -20.717 -3.537 -ZKG O66 O66 O O -2 -19.792 -21.696 -3.210 -ZKG O71 O71 O O -2 -17.855 -19.274 -1.640 -ZKG O65 O65 O O -2 -18.248 -21.755 -1.444 -ZKG P2 P2 P P 0 -21.046 -20.841 -0.505 -ZKG O61 O61 O OP -1 -21.840 -21.716 -1.496 -ZKG O55 O55 O O -2 -22.217 -22.160 -3.768 -ZKG O56 O56 O O -2 -24.065 -20.609 -3.918 -ZKG O78 O78 O O -2 -24.085 -22.218 -2.157 -ZKG O77 O77 O O -2 -22.152 -24.004 -2.134 -ZKG O54 O54 O O -2 -20.518 -23.878 -3.867 -ZKG O53 O53 O O -2 -19.894 -23.505 -1.549 -ZKG O76 O76 O O -2 -21.988 -23.810 0.558 -ZKG O60 O60 O OP -1 -20.177 -21.740 0.404 -ZKG O52 O52 O O -2 -17.706 -23.950 -0.616 -ZKG O51 O51 O O -2 -17.907 -22.135 0.959 -ZKG O45 O45 O O -2 -19.584 -23.981 0.873 -ZKG O50 O50 O O -2 -17.971 -20.659 2.858 -ZKG O49 O49 O O -2 -20.173 -19.852 2.284 -ZKG O44 O44 O O -2 -19.737 -22.250 2.689 -ZKG O42 O42 O O -2 -21.140 -24.135 2.730 -ZKG O41 O41 O O -2 -22.175 -22.023 2.125 -ZKG O75 O75 O O -2 -23.955 -21.999 0.523 -ZKG O40 O40 O O -2 -24.372 -21.158 2.681 -ZKG O59 O59 O OP -1 -22.026 -20.033 0.377 -ZKG O58 O58 O O -2 -24.407 -17.757 -0.709 -ZKG O47 O47 O O -2 -22.597 -17.787 0.883 -ZKG O57 O57 O O -2 -23.772 -19.911 -1.611 -ZKG O46 O46 O O -2 -24.313 -19.615 0.809 -ZKG O43 O43 O O -2 -22.612 -19.604 2.645 -ZKG O48 O48 O O -2 -21.167 -17.717 2.817 +ZKG W22 W22 W W 10.00 -20.947 -18.779 -2.410 +ZKG W18 W18 W W 11.00 -22.993 -20.962 -2.562 +ZKG W19 W19 W W 11.00 -23.113 -18.927 -0.402 +ZKG W20 W20 W W 10.00 -19.104 -18.777 -0.449 +ZKG W21 W21 W W 10.00 -18.983 -20.611 -2.413 +ZKG W15 W15 W W 11.00 -19.122 -20.964 1.548 +ZKG W14 W14 W W 11.00 -21.280 -18.948 1.555 +ZKG W17 W17 W W 11.00 -21.025 -22.798 -2.569 +ZKG W16 W16 W W 11.00 -18.980 -22.791 -0.411 +ZKG ZR1 ZR1 ZR ZR 8.00 -23.668 -23.664 -0.680 +ZKG W13 W13 W W 11.00 -20.957 -22.933 1.411 +ZKG W12 W12 W W 11.00 -23.120 -20.912 1.418 +ZKG O74 O74 O O -1 -21.246 -17.540 -3.595 +ZKG O67 O67 O O -2 -22.040 -19.743 -3.358 +ZKG O68 O68 O O -2 -22.150 -17.952 -1.469 +ZKG O69 O69 O O -2 -19.774 -17.736 -1.668 +ZKG O73 O73 O O -2 -19.665 -19.371 -3.419 +ZKG O62 O62 O O 0 -20.142 -19.886 -1.320 +ZKG O70 O70 O O -1 -17.945 -17.535 -0.076 +ZKG O64 O64 O O -2 -18.226 -19.742 0.698 +ZKG O63 O63 O O -2 -20.124 -17.969 0.702 +ZKG O72 O72 O O -1 -17.729 -20.823 -3.600 +ZKG O66 O66 O O -2 -19.876 -21.760 -3.364 +ZKG O71 O71 O O -2 -18.024 -19.362 -1.678 +ZKG O65 O65 O O -2 -18.077 -21.759 -1.476 +ZKG P2 P2 P P 0 -21.036 -20.845 -0.507 +ZKG O61 O61 O OP -1 -21.854 -21.718 -1.476 +ZKG O55 O55 O O -2 -22.246 -22.130 -3.609 +ZKG O56 O56 O O -1 -24.096 -20.591 -3.856 +ZKG O78 O78 O O -2 -24.169 -22.194 -2.196 +ZKG O77 O77 O O -2 -22.173 -24.057 -2.206 +ZKG O54 O54 O O -1 -20.582 -23.867 -3.868 +ZKG O53 O53 O O -2 -19.845 -23.671 -1.637 +ZKG O76 O76 O O -2 -21.887 -24.054 0.457 +ZKG O60 O60 O OP -1 -20.157 -21.758 0.377 +ZKG O52 O52 O O -1 -17.712 -23.946 -0.701 +ZKG O51 O51 O O -2 -18.027 -22.135 0.883 +ZKG O45 O45 O O -2 -19.632 -23.866 0.787 +ZKG O50 O50 O O -1 -17.975 -20.683 2.826 +ZKG O49 O49 O O -2 -20.167 -19.923 2.460 +ZKG O44 O44 O O -2 -19.823 -22.220 2.515 +ZKG O42 O42 O O -1 -21.196 -24.162 2.619 +ZKG O41 O41 O O -2 -22.221 -22.121 2.277 +ZKG O75 O75 O O -2 -24.177 -21.916 0.466 +ZKG O40 O40 O O -1 -24.327 -21.245 2.627 +ZKG O59 O59 O OP -1 -22.003 -20.033 0.383 +ZKG O58 O58 O O -1 -24.353 -17.738 -0.682 +ZKG O47 O47 O O -2 -22.524 -17.933 0.893 +ZKG O57 O57 O O -2 -23.942 -19.847 -1.624 +ZKG O46 O46 O O -2 -24.141 -19.652 0.794 +ZKG O43 O43 O O -2 -22.485 -19.733 2.524 +ZKG O48 O48 O O -1 -21.068 -17.788 2.834 loop_ _chem_comp_acedrg.comp_id @@ -129,76 +128,76 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZKG O74 W22 DOUB n 1.74 0.03 1.74 0.03 -ZKG W22 O67 SING n 1.74 0.03 1.74 0.03 -ZKG W22 O68 SING n 1.74 0.03 1.74 0.03 -ZKG W22 O69 SING n 1.74 0.03 1.74 0.03 -ZKG W22 O73 SING n 1.74 0.03 1.74 0.03 -ZKG W22 O62 SING n 1.74 0.03 1.74 0.03 -ZKG O67 W18 SING n 1.74 0.03 1.74 0.03 -ZKG O68 W19 SING n 1.74 0.03 1.74 0.03 -ZKG O69 W20 SING n 1.74 0.03 1.74 0.03 -ZKG O73 W21 SING n 1.74 0.03 1.74 0.03 -ZKG O62 W20 SING n 1.74 0.03 1.74 0.03 -ZKG O62 W21 SING n 1.74 0.03 1.74 0.03 -ZKG W20 O70 DOUB n 1.74 0.03 1.74 0.03 -ZKG W20 O64 SING n 1.74 0.03 1.74 0.03 -ZKG W20 O63 SING n 1.74 0.03 1.74 0.03 -ZKG W20 O71 SING n 1.74 0.03 1.74 0.03 -ZKG O64 W15 SING n 1.74 0.03 1.74 0.03 -ZKG O63 W14 SING n 1.74 0.03 1.74 0.03 -ZKG W21 O72 DOUB n 1.74 0.03 1.74 0.03 -ZKG W21 O66 SING n 1.74 0.03 1.74 0.03 -ZKG W21 O71 SING n 1.74 0.03 1.74 0.03 -ZKG W21 O65 SING n 1.74 0.03 1.74 0.03 -ZKG O66 W17 SING n 1.74 0.03 1.74 0.03 -ZKG O65 W16 SING n 1.74 0.03 1.74 0.03 -ZKG O61 W18 SING n 1.74 0.03 1.74 0.03 -ZKG O61 W17 SING n 1.74 0.03 1.74 0.03 -ZKG W18 O55 SING n 1.74 0.03 1.74 0.03 -ZKG W18 O56 DOUB n 1.74 0.03 1.74 0.03 -ZKG W18 O78 SING n 1.74 0.03 1.74 0.03 -ZKG W18 O57 SING n 1.74 0.03 1.74 0.03 -ZKG O55 W17 SING n 1.74 0.03 1.74 0.03 -ZKG O78 ZR1 SING n 2.12 0.1 2.12 0.1 -ZKG ZR1 O77 SING n 2.12 0.1 2.12 0.1 -ZKG ZR1 O76 SING n 2.12 0.1 2.12 0.1 -ZKG ZR1 O75 SING n 2.12 0.1 2.12 0.1 -ZKG O77 W17 SING n 1.74 0.03 1.74 0.03 -ZKG W17 O54 DOUB n 1.74 0.03 1.74 0.03 -ZKG W17 O53 SING n 1.74 0.03 1.74 0.03 -ZKG O53 W16 SING n 1.74 0.03 1.74 0.03 -ZKG O76 W13 SING n 1.74 0.03 1.74 0.03 -ZKG W13 O60 SING n 1.74 0.03 1.74 0.03 -ZKG W13 O45 SING n 1.74 0.03 1.74 0.03 -ZKG W13 O44 SING n 1.74 0.03 1.74 0.03 -ZKG W13 O42 DOUB n 1.74 0.03 1.74 0.03 -ZKG W13 O41 SING n 1.74 0.03 1.74 0.03 -ZKG O60 W16 SING n 1.74 0.03 1.74 0.03 -ZKG O60 W15 SING n 1.74 0.03 1.74 0.03 -ZKG W16 O52 DOUB n 1.74 0.03 1.74 0.03 -ZKG W16 O51 SING n 1.74 0.03 1.74 0.03 -ZKG W16 O45 SING n 1.74 0.03 1.74 0.03 -ZKG O51 W15 SING n 1.74 0.03 1.74 0.03 -ZKG W15 O50 DOUB n 1.74 0.03 1.74 0.03 -ZKG W15 O49 SING n 1.74 0.03 1.74 0.03 -ZKG W15 O44 SING n 1.74 0.03 1.74 0.03 -ZKG O49 W14 SING n 1.74 0.03 1.74 0.03 -ZKG O41 W12 SING n 1.74 0.03 1.74 0.03 -ZKG O75 W12 SING n 1.74 0.03 1.74 0.03 -ZKG W12 O40 DOUB n 1.74 0.03 1.74 0.03 -ZKG W12 O59 SING n 1.74 0.03 1.74 0.03 -ZKG W12 O46 SING n 1.74 0.03 1.74 0.03 -ZKG W12 O43 SING n 1.74 0.03 1.74 0.03 -ZKG O59 W19 SING n 1.74 0.03 1.74 0.03 -ZKG O59 W14 SING n 1.74 0.03 1.74 0.03 -ZKG W19 O58 DOUB n 1.74 0.03 1.74 0.03 -ZKG W19 O47 SING n 1.74 0.03 1.74 0.03 -ZKG W19 O57 SING n 1.74 0.03 1.74 0.03 -ZKG W19 O46 SING n 1.74 0.03 1.74 0.03 -ZKG O47 W14 SING n 1.74 0.03 1.74 0.03 -ZKG W14 O43 SING n 1.74 0.03 1.74 0.03 -ZKG W14 O48 DOUB n 1.74 0.03 1.74 0.03 +ZKG O74 W22 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O67 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O68 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O69 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O73 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W22 O62 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O67 W18 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O68 W19 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O69 W20 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O73 W21 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O62 W20 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O62 W21 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W20 O70 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W20 O64 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W20 O63 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W20 O71 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O64 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O63 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W21 O72 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W21 O66 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W21 O71 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W21 O65 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O66 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O65 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O61 W18 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O61 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W18 O55 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W18 O56 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W18 O78 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W18 O57 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O55 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O78 ZR1 SINGLE n 2.12 0.1 2.12 0.1 +ZKG ZR1 O77 SINGLE n 2.12 0.1 2.12 0.1 +ZKG ZR1 O76 SINGLE n 2.12 0.1 2.12 0.1 +ZKG ZR1 O75 SINGLE n 2.12 0.1 2.12 0.1 +ZKG O77 W17 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W17 O54 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W17 O53 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O53 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O76 W13 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O60 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O45 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O44 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O42 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W13 O41 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O60 W16 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O60 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W16 O52 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W16 O51 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W16 O45 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O51 W15 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W15 O50 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W15 O49 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W15 O44 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O49 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O41 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O75 W12 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W12 O40 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W12 O59 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W12 O46 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W12 O43 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O59 W19 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O59 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W19 O58 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W19 O47 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W19 O57 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W19 O46 SINGLE n 1.74 0.03 1.74 0.03 +ZKG O47 W14 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W14 O43 SINGLE n 1.74 0.03 1.74 0.03 +ZKG W14 O48 SINGLE n 1.74 0.03 1.74 0.03 ZKG O62 P2 DOUBLE n 1.538 0.0200 1.538 0.0200 ZKG P2 O61 SINGLE n 1.538 0.0200 1.538 0.0200 ZKG P2 O60 SINGLE n 1.538 0.0200 1.538 0.0200 @@ -211,16 +210,50 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd +ZKG W22 O67 W18 109.47 5.0 +ZKG W22 O68 W19 109.47 5.0 +ZKG W22 O69 W20 109.47 5.0 +ZKG W22 O73 W21 109.47 5.0 +ZKG W22 O62 W20 109.47 5.0 +ZKG W22 O62 W21 109.47 5.0 ZKG W22 O62 P2 109.47 5.0 ZKG W18 O61 P2 109.47 5.0 +ZKG W18 O61 W17 109.47 5.0 +ZKG W18 O55 W17 109.47 5.0 +ZKG W18 O78 ZR1 109.47 5.0 +ZKG W18 O57 W19 109.47 5.0 ZKG W19 O59 P2 109.47 5.0 +ZKG W19 O59 W12 109.47 5.0 +ZKG W19 O59 W14 109.47 5.0 +ZKG W19 O47 W14 109.47 5.0 +ZKG W19 O46 W12 109.47 5.0 +ZKG W20 O62 W21 109.47 5.0 ZKG W20 O62 P2 109.47 5.0 +ZKG W20 O64 W15 109.47 5.0 +ZKG W20 O63 W14 109.47 5.0 +ZKG W20 O71 W21 109.47 5.0 ZKG W21 O62 P2 109.47 5.0 +ZKG W21 O66 W17 109.47 5.0 +ZKG W21 O65 W16 109.47 5.0 ZKG W15 O60 P2 109.47 5.0 +ZKG W15 O60 W13 109.47 5.0 +ZKG W15 O60 W16 109.47 5.0 +ZKG W15 O51 W16 109.47 5.0 +ZKG W15 O49 W14 109.47 5.0 +ZKG W15 O44 W13 109.47 5.0 ZKG W14 O59 P2 109.47 5.0 +ZKG W14 O59 W12 109.47 5.0 +ZKG W14 O43 W12 109.47 5.0 ZKG W17 O61 P2 109.47 5.0 +ZKG W17 O77 ZR1 109.47 5.0 +ZKG W17 O53 W16 109.47 5.0 ZKG W16 O60 P2 109.47 5.0 +ZKG W16 O60 W13 109.47 5.0 +ZKG W16 O45 W13 109.47 5.0 +ZKG ZR1 O76 W13 109.47 5.0 +ZKG ZR1 O75 W12 109.47 5.0 ZKG W13 O60 P2 109.47 5.0 +ZKG W13 O41 W12 109.47 5.0 ZKG W12 O59 P2 109.47 5.0 ZKG O62 P2 O61 109.433 3.00 ZKG O62 P2 O60 109.433 3.00 @@ -228,177 +261,177 @@ ZKG O62 P2 O59 109.433 3.00 ZKG O61 P2 O60 109.433 3.00 ZKG O61 P2 O59 109.433 3.00 ZKG O60 P2 O59 109.433 3.00 -ZKG O41 W12 O43 89.679 6.998 -ZKG O41 W12 O75 89.679 6.998 -ZKG O41 W12 O40 89.679 6.998 -ZKG O41 W12 O59 89.679 6.998 -ZKG O41 W12 O46 168.941 8.321 -ZKG O43 W12 O75 168.941 8.321 -ZKG O43 W12 O40 89.679 6.998 -ZKG O43 W12 O59 89.679 6.998 -ZKG O43 W12 O46 89.679 6.998 -ZKG O75 W12 O40 89.679 6.998 -ZKG O75 W12 O59 89.679 6.998 -ZKG O75 W12 O46 89.679 6.998 -ZKG O40 W12 O59 168.317 7.426 -ZKG O40 W12 O46 89.679 6.998 -ZKG O59 W12 O46 89.679 6.998 -ZKG O44 W13 O45 89.679 6.998 -ZKG O44 W13 O42 89.679 6.998 -ZKG O44 W13 O60 89.679 6.998 -ZKG O44 W13 O41 89.679 6.998 -ZKG O44 W13 O76 168.941 8.321 -ZKG O45 W13 O42 89.679 6.998 -ZKG O45 W13 O60 89.679 6.998 -ZKG O45 W13 O41 168.941 8.321 -ZKG O45 W13 O76 89.679 6.998 -ZKG O42 W13 O60 168.317 7.426 -ZKG O42 W13 O41 89.679 6.998 -ZKG O42 W13 O76 89.679 6.998 -ZKG O60 W13 O41 89.679 6.998 -ZKG O60 W13 O76 89.679 6.998 -ZKG O41 W13 O76 89.679 6.998 -ZKG O43 W14 O48 89.679 6.998 -ZKG O43 W14 O63 168.941 8.321 -ZKG O43 W14 O49 89.679 6.998 -ZKG O43 W14 O59 89.679 6.998 -ZKG O43 W14 O47 89.679 6.998 -ZKG O48 W14 O63 89.679 6.998 -ZKG O48 W14 O49 89.679 6.998 -ZKG O48 W14 O59 168.941 8.321 -ZKG O48 W14 O47 89.679 6.998 -ZKG O63 W14 O49 89.679 6.998 -ZKG O63 W14 O59 89.679 6.998 -ZKG O63 W14 O47 89.679 6.998 -ZKG O49 W14 O59 89.679 6.998 -ZKG O49 W14 O47 168.317 7.426 -ZKG O59 W14 O47 89.679 6.998 -ZKG O60 W15 O49 89.679 6.998 -ZKG O60 W15 O44 89.679 6.998 -ZKG O60 W15 O64 89.679 6.998 -ZKG O60 W15 O51 89.679 6.998 -ZKG O60 W15 O50 168.941 8.321 -ZKG O49 W15 O44 89.679 6.998 -ZKG O49 W15 O64 89.679 6.998 -ZKG O49 W15 O51 168.941 8.321 -ZKG O49 W15 O50 89.679 6.998 -ZKG O44 W15 O64 168.317 7.426 -ZKG O44 W15 O51 89.679 6.998 -ZKG O44 W15 O50 89.679 6.998 -ZKG O64 W15 O51 89.679 6.998 -ZKG O64 W15 O50 89.679 6.998 -ZKG O51 W15 O50 89.679 6.998 -ZKG O52 W16 O51 89.679 6.998 -ZKG O52 W16 O45 89.679 6.998 -ZKG O52 W16 O60 168.941 8.321 -ZKG O52 W16 O53 89.679 6.998 -ZKG O52 W16 O65 89.679 6.998 -ZKG O51 W16 O45 89.679 6.998 -ZKG O51 W16 O60 89.679 6.998 -ZKG O51 W16 O53 168.941 8.321 -ZKG O51 W16 O65 89.679 6.998 -ZKG O45 W16 O60 89.679 6.998 -ZKG O45 W16 O53 89.679 6.998 -ZKG O45 W16 O65 168.317 7.426 -ZKG O60 W16 O53 89.679 6.998 -ZKG O60 W16 O65 89.679 6.998 -ZKG O53 W16 O65 89.679 6.998 -ZKG O77 W17 O54 89.679 6.998 -ZKG O77 W17 O53 89.679 6.998 -ZKG O77 W17 O66 168.941 8.321 -ZKG O77 W17 O61 89.679 6.998 -ZKG O77 W17 O55 89.679 6.998 -ZKG O54 W17 O53 89.679 6.998 -ZKG O54 W17 O66 89.679 6.998 -ZKG O54 W17 O61 168.941 8.321 -ZKG O54 W17 O55 89.679 6.998 -ZKG O53 W17 O66 89.679 6.998 -ZKG O53 W17 O61 89.679 6.998 -ZKG O53 W17 O55 168.317 7.426 -ZKG O66 W17 O61 89.679 6.998 -ZKG O66 W17 O55 89.679 6.998 -ZKG O61 W17 O55 89.679 6.998 -ZKG O67 W18 O61 89.679 6.998 -ZKG O67 W18 O55 89.679 6.998 -ZKG O67 W18 O56 89.679 6.998 -ZKG O67 W18 O78 168.941 8.321 -ZKG O67 W18 O57 89.679 6.998 -ZKG O61 W18 O55 89.679 6.998 -ZKG O61 W18 O56 168.941 8.321 -ZKG O61 W18 O78 89.679 6.998 -ZKG O61 W18 O57 89.679 6.998 -ZKG O55 W18 O56 89.679 6.998 -ZKG O55 W18 O78 89.679 6.998 -ZKG O55 W18 O57 168.317 7.426 -ZKG O56 W18 O78 89.679 6.998 -ZKG O56 W18 O57 89.679 6.998 -ZKG O78 W18 O57 89.679 6.998 -ZKG O68 W19 O59 89.679 6.998 -ZKG O68 W19 O47 89.679 6.998 -ZKG O68 W19 O58 89.679 6.998 -ZKG O68 W19 O46 168.941 8.321 -ZKG O68 W19 O57 89.679 6.998 -ZKG O59 W19 O47 89.679 6.998 -ZKG O59 W19 O58 168.941 8.321 -ZKG O59 W19 O46 89.679 6.998 -ZKG O59 W19 O57 89.679 6.998 -ZKG O47 W19 O58 89.679 6.998 -ZKG O47 W19 O46 89.679 6.998 -ZKG O47 W19 O57 168.317 7.426 -ZKG O58 W19 O46 89.679 6.998 -ZKG O58 W19 O57 89.679 6.998 -ZKG O46 W19 O57 89.679 6.998 -ZKG O70 W20 O64 89.679 6.998 -ZKG O70 W20 O71 89.679 6.998 -ZKG O70 W20 O69 89.679 6.998 -ZKG O70 W20 O62 168.941 8.321 -ZKG O70 W20 O63 89.679 6.998 -ZKG O64 W20 O71 89.679 6.998 -ZKG O64 W20 O69 168.941 8.321 -ZKG O64 W20 O62 89.679 6.998 -ZKG O64 W20 O63 89.679 6.998 -ZKG O71 W20 O69 89.679 6.998 -ZKG O71 W20 O62 89.679 6.998 -ZKG O71 W20 O63 168.317 7.426 -ZKG O69 W20 O62 89.679 6.998 -ZKG O69 W20 O63 89.679 6.998 -ZKG O62 W20 O63 89.679 6.998 -ZKG O71 W21 O72 89.679 6.998 -ZKG O71 W21 O65 89.679 6.998 -ZKG O71 W21 O62 89.679 6.998 -ZKG O71 W21 O73 89.679 6.998 -ZKG O71 W21 O66 168.941 8.321 -ZKG O72 W21 O65 89.679 6.998 -ZKG O72 W21 O62 168.941 8.321 -ZKG O72 W21 O73 89.679 6.998 -ZKG O72 W21 O66 89.679 6.998 -ZKG O65 W21 O62 89.679 6.998 -ZKG O65 W21 O73 168.317 7.426 -ZKG O65 W21 O66 89.679 6.998 -ZKG O62 W21 O73 89.679 6.998 -ZKG O62 W21 O66 89.679 6.998 -ZKG O73 W21 O66 89.679 6.998 -ZKG O68 W22 O69 89.679 6.998 -ZKG O68 W22 O62 89.679 6.998 -ZKG O68 W22 O67 89.679 6.998 -ZKG O68 W22 O73 168.941 8.321 -ZKG O68 W22 O74 89.679 6.998 -ZKG O69 W22 O62 89.679 6.998 -ZKG O69 W22 O67 168.941 8.321 -ZKG O69 W22 O73 89.679 6.998 -ZKG O69 W22 O74 89.679 6.998 -ZKG O62 W22 O67 89.679 6.998 -ZKG O62 W22 O73 89.679 6.998 -ZKG O62 W22 O74 168.317 7.426 -ZKG O67 W22 O73 89.679 6.998 -ZKG O67 W22 O74 89.679 6.998 -ZKG O73 W22 O74 89.679 6.998 -ZKG O78 ZR1 O77 76.919 5.0 +ZKG O41 W12 O75 89.68 7.0 +ZKG O41 W12 O40 89.68 7.0 +ZKG O41 W12 O59 89.68 7.0 +ZKG O41 W12 O46 168.94 8.32 +ZKG O41 W12 O43 89.68 7.0 +ZKG O75 W12 O40 89.68 7.0 +ZKG O75 W12 O59 89.68 7.0 +ZKG O75 W12 O46 89.68 7.0 +ZKG O75 W12 O43 168.94 8.32 +ZKG O40 W12 O59 168.32 7.43 +ZKG O40 W12 O46 89.68 7.0 +ZKG O40 W12 O43 89.68 7.0 +ZKG O59 W12 O46 89.68 7.0 +ZKG O59 W12 O43 89.68 7.0 +ZKG O46 W12 O43 89.68 7.0 +ZKG O76 W13 O60 89.68 7.0 +ZKG O76 W13 O45 89.68 7.0 +ZKG O76 W13 O44 168.94 8.32 +ZKG O76 W13 O42 89.68 7.0 +ZKG O76 W13 O41 89.68 7.0 +ZKG O60 W13 O45 89.68 7.0 +ZKG O60 W13 O44 89.68 7.0 +ZKG O60 W13 O42 168.94 8.32 +ZKG O60 W13 O41 89.68 7.0 +ZKG O45 W13 O44 89.68 7.0 +ZKG O45 W13 O42 89.68 7.0 +ZKG O45 W13 O41 168.32 7.43 +ZKG O44 W13 O42 89.68 7.0 +ZKG O44 W13 O41 89.68 7.0 +ZKG O42 W13 O41 89.68 7.0 +ZKG O63 W14 O49 89.68 7.0 +ZKG O63 W14 O59 89.68 7.0 +ZKG O63 W14 O47 89.68 7.0 +ZKG O63 W14 O43 168.94 8.32 +ZKG O63 W14 O48 89.68 7.0 +ZKG O49 W14 O59 89.68 7.0 +ZKG O49 W14 O47 168.94 8.32 +ZKG O49 W14 O43 89.68 7.0 +ZKG O49 W14 O48 89.68 7.0 +ZKG O59 W14 O47 89.68 7.0 +ZKG O59 W14 O43 89.68 7.0 +ZKG O59 W14 O48 168.32 7.43 +ZKG O47 W14 O43 89.68 7.0 +ZKG O47 W14 O48 89.68 7.0 +ZKG O43 W14 O48 89.68 7.0 +ZKG O64 W15 O60 89.68 7.0 +ZKG O64 W15 O51 89.68 7.0 +ZKG O64 W15 O50 89.68 7.0 +ZKG O64 W15 O49 89.68 7.0 +ZKG O64 W15 O44 168.94 8.32 +ZKG O60 W15 O51 89.68 7.0 +ZKG O60 W15 O50 168.94 8.32 +ZKG O60 W15 O49 89.68 7.0 +ZKG O60 W15 O44 89.68 7.0 +ZKG O51 W15 O50 89.68 7.0 +ZKG O51 W15 O49 168.32 7.43 +ZKG O51 W15 O44 89.68 7.0 +ZKG O50 W15 O49 89.68 7.0 +ZKG O50 W15 O44 89.68 7.0 +ZKG O49 W15 O44 89.68 7.0 +ZKG O65 W16 O53 89.68 7.0 +ZKG O65 W16 O60 89.68 7.0 +ZKG O65 W16 O52 89.68 7.0 +ZKG O65 W16 O51 89.68 7.0 +ZKG O65 W16 O45 168.94 8.32 +ZKG O53 W16 O60 89.68 7.0 +ZKG O53 W16 O52 89.68 7.0 +ZKG O53 W16 O51 168.94 8.32 +ZKG O53 W16 O45 89.68 7.0 +ZKG O60 W16 O52 168.32 7.43 +ZKG O60 W16 O51 89.68 7.0 +ZKG O60 W16 O45 89.68 7.0 +ZKG O52 W16 O51 89.68 7.0 +ZKG O52 W16 O45 89.68 7.0 +ZKG O51 W16 O45 89.68 7.0 +ZKG O66 W17 O61 89.68 7.0 +ZKG O66 W17 O55 89.68 7.0 +ZKG O66 W17 O77 168.94 8.32 +ZKG O66 W17 O54 89.68 7.0 +ZKG O66 W17 O53 89.68 7.0 +ZKG O61 W17 O55 89.68 7.0 +ZKG O61 W17 O77 89.68 7.0 +ZKG O61 W17 O54 168.94 8.32 +ZKG O61 W17 O53 89.68 7.0 +ZKG O55 W17 O77 89.68 7.0 +ZKG O55 W17 O54 89.68 7.0 +ZKG O55 W17 O53 168.32 7.43 +ZKG O77 W17 O54 89.68 7.0 +ZKG O77 W17 O53 89.68 7.0 +ZKG O54 W17 O53 89.68 7.0 +ZKG O67 W18 O61 89.68 7.0 +ZKG O67 W18 O55 89.68 7.0 +ZKG O67 W18 O56 89.68 7.0 +ZKG O67 W18 O78 168.94 8.32 +ZKG O67 W18 O57 89.68 7.0 +ZKG O61 W18 O55 89.68 7.0 +ZKG O61 W18 O56 168.94 8.32 +ZKG O61 W18 O78 89.68 7.0 +ZKG O61 W18 O57 89.68 7.0 +ZKG O55 W18 O56 89.68 7.0 +ZKG O55 W18 O78 89.68 7.0 +ZKG O55 W18 O57 168.32 7.43 +ZKG O56 W18 O78 89.68 7.0 +ZKG O56 W18 O57 89.68 7.0 +ZKG O78 W18 O57 89.68 7.0 +ZKG O68 W19 O59 89.68 7.0 +ZKG O68 W19 O58 89.68 7.0 +ZKG O68 W19 O47 89.68 7.0 +ZKG O68 W19 O57 89.68 7.0 +ZKG O68 W19 O46 168.94 8.32 +ZKG O59 W19 O58 168.94 8.32 +ZKG O59 W19 O47 89.68 7.0 +ZKG O59 W19 O57 89.68 7.0 +ZKG O59 W19 O46 89.68 7.0 +ZKG O58 W19 O47 89.68 7.0 +ZKG O58 W19 O57 89.68 7.0 +ZKG O58 W19 O46 89.68 7.0 +ZKG O47 W19 O57 168.32 7.43 +ZKG O47 W19 O46 89.68 7.0 +ZKG O57 W19 O46 89.68 7.0 +ZKG O69 W20 O62 89.68 7.0 +ZKG O69 W20 O70 89.68 7.0 +ZKG O69 W20 O64 168.94 8.32 +ZKG O69 W20 O63 89.68 7.0 +ZKG O69 W20 O71 89.68 7.0 +ZKG O62 W20 O70 168.94 8.32 +ZKG O62 W20 O64 89.68 7.0 +ZKG O62 W20 O63 89.68 7.0 +ZKG O62 W20 O71 89.68 7.0 +ZKG O70 W20 O64 89.68 7.0 +ZKG O70 W20 O63 89.68 7.0 +ZKG O70 W20 O71 89.68 7.0 +ZKG O64 W20 O63 89.68 7.0 +ZKG O64 W20 O71 89.68 7.0 +ZKG O63 W20 O71 168.32 7.43 +ZKG O73 W21 O62 89.68 7.0 +ZKG O73 W21 O72 89.68 7.0 +ZKG O73 W21 O66 89.68 7.0 +ZKG O73 W21 O71 89.68 7.0 +ZKG O73 W21 O65 168.94 8.32 +ZKG O62 W21 O72 168.94 8.32 +ZKG O62 W21 O66 89.68 7.0 +ZKG O62 W21 O71 89.68 7.0 +ZKG O62 W21 O65 89.68 7.0 +ZKG O72 W21 O66 89.68 7.0 +ZKG O72 W21 O71 89.68 7.0 +ZKG O72 W21 O65 89.68 7.0 +ZKG O66 W21 O71 168.32 7.43 +ZKG O66 W21 O65 89.68 7.0 +ZKG O71 W21 O65 89.68 7.0 +ZKG O74 W22 O67 89.68 7.0 +ZKG O74 W22 O68 89.68 7.0 +ZKG O74 W22 O69 89.68 7.0 +ZKG O74 W22 O73 89.68 7.0 +ZKG O74 W22 O62 168.94 8.32 +ZKG O67 W22 O68 89.68 7.0 +ZKG O67 W22 O69 168.94 8.32 +ZKG O67 W22 O73 89.68 7.0 +ZKG O67 W22 O62 89.68 7.0 +ZKG O68 W22 O69 89.68 7.0 +ZKG O68 W22 O73 168.32 7.43 +ZKG O68 W22 O62 89.68 7.0 +ZKG O69 W22 O73 89.68 7.0 +ZKG O69 W22 O62 89.68 7.0 +ZKG O73 W22 O62 89.68 7.0 +ZKG O78 ZR1 O77 76.92 5.0 ZKG O78 ZR1 O76 124.25 5.0 -ZKG O78 ZR1 O75 77.595 5.0 -ZKG O77 ZR1 O76 77.764 5.0 -ZKG O77 ZR1 O75 124.874 5.0 -ZKG O76 ZR1 O75 77.747 5.0 +ZKG O78 ZR1 O75 77.59 5.0 +ZKG O77 ZR1 O76 77.76 5.0 +ZKG O77 ZR1 O75 124.87 5.0 +ZKG O76 ZR1 O75 77.75 5.0 loop_ _chem_comp_chir.comp_id @@ -415,14 +448,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZKG acedrg 289 "dictionary generator" -ZKG acedrg_database 12 "data source" -ZKG rdkit 2019.09.1 "Chemoinformatics tool" -ZKG servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZKG servalcat 0.4.62 'optimization tool' +ZKG acedrg 311 'dictionary generator' +ZKG 'acedrg_database' 12 'data source' +ZKG rdkit 2019.09.1 'Chemoinformatics tool' +ZKG servalcat 0.4.93 'optimization tool' +ZKG metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZKP.cif b/z/ZKP.cif index f1e5d5e2c0..902c18d28a 100644 --- a/z/ZKP.cif +++ b/z/ZKP.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZKP ZKP "FE3-S4 methylated cluster" NON-POLYMER 8 5 . data_comp_ZKP - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,17 +20,17 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZKP FE3 FE3 FE FE 5.00 -2.447 8.873 35.680 -ZKP FE6 FE6 FE FE 6.00 -3.985 7.149 34.760 -ZKP FE7 FE7 FE FE 5.00 -3.134 8.952 33.308 -ZKP C2 C2 C CH3 0 0.092 8.006 33.692 -ZKP S1 S1 S S1 -1 -1.008 9.401 34.006 -ZKP S4 S4 S S -2 -2.262 6.655 36.170 -ZKP S5 S5 S S -2 -4.581 9.324 35.017 -ZKP S8 S8 S S -2 -3.330 6.791 32.605 -ZKP H1 H1 H H 0 -0.444 7.196 33.546 -ZKP H2 H2 H H 0 0.681 7.877 34.469 -ZKP H3 H3 H H 0 0.634 8.193 32.894 +ZKP FE3 FE3 FE FE 5.00 -2.369 9.318 36.239 +ZKP FE7 FE7 FE FE 5.00 -3.128 9.608 32.838 +ZKP FE6 FE6 FE FE 6.00 -4.505 7.384 34.750 +ZKP C2 C2 C CH3 0 -0.299 7.922 33.895 +ZKP S1 S1 S S1 -1 -1.192 9.460 34.199 +ZKP S4 S4 S S -2 -2.903 6.992 36.304 +ZKP S5 S5 S S -2 -4.289 9.588 34.893 +ZKP S8 S8 S S -2 -3.761 7.314 32.614 +ZKP H1 H1 H H 0 -0.942 7.184 33.809 +ZKP H2 H2 H H 0 0.309 7.746 34.647 +ZKP H3 H3 H H 0 0.220 8.008 33.064 loop_ _chem_comp_acedrg.comp_id @@ -56,15 +55,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZKP S1 FE3 SING n 2.27 0.04 2.27 0.04 -ZKP S1 FE7 SING n 2.28 0.04 2.28 0.04 -ZKP S4 FE3 SING n 2.28 0.04 2.28 0.04 -ZKP S4 FE6 SING n 2.28 0.04 2.28 0.04 -ZKP S5 FE3 SING n 2.28 0.04 2.28 0.04 -ZKP S5 FE6 SING n 2.27 0.04 2.27 0.04 -ZKP S5 FE7 SING n 2.27 0.04 2.27 0.04 -ZKP S8 FE6 SING n 2.28 0.04 2.28 0.04 -ZKP S8 FE7 SING n 2.28 0.04 2.28 0.04 +ZKP S1 FE3 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S1 FE7 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S4 FE3 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S4 FE6 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S5 FE3 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S5 FE6 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S5 FE7 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S8 FE6 SINGLE n 2.33 0.1 2.33 0.1 +ZKP S8 FE7 SINGLE n 2.33 0.1 2.33 0.1 ZKP C2 S1 SINGLE n 1.804 0.0166 1.804 0.0166 ZKP C2 H1 SINGLE n 1.092 0.0100 0.983 0.0164 ZKP C2 H2 SINGLE n 1.092 0.0100 0.983 0.0164 @@ -77,37 +76,37 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZKP FE3 S1 C2 109.47 5.0 -ZKP FE7 S1 C2 109.47 5.0 -ZKP S1 C2 H1 109.084 1.50 -ZKP S1 C2 H2 109.084 1.50 -ZKP S1 C2 H3 109.084 1.50 -ZKP H1 C2 H2 109.525 1.50 -ZKP H1 C2 H3 109.525 1.50 -ZKP H2 C2 H3 109.525 1.50 -ZKP S4 FE3 S1 109.471 5.0 -ZKP S4 FE3 S5 109.471 5.0 -ZKP S1 FE3 S5 109.471 5.0 -ZKP S4 FE6 S5 109.471 5.0 -ZKP S4 FE6 S8 109.471 5.0 -ZKP S5 FE6 S8 109.471 5.0 -ZKP S1 FE7 S5 109.471 5.0 -ZKP S1 FE7 S8 109.471 5.0 -ZKP S5 FE7 S8 109.471 5.0 +ZKP FE3 S1 C2 109.47 5.0 +ZKP FE3 S1 FE7 109.47 5.0 +ZKP FE3 S4 FE6 109.47 5.0 +ZKP FE3 S5 FE6 109.47 5.0 +ZKP FE3 S5 FE7 109.47 5.0 +ZKP FE7 S1 C2 109.47 5.0 +ZKP FE7 S5 FE6 109.47 5.0 +ZKP FE7 S8 FE6 109.47 5.0 +ZKP S1 C2 H1 109.084 1.50 +ZKP S1 C2 H2 109.084 1.50 +ZKP S1 C2 H3 109.084 1.50 +ZKP H1 C2 H2 109.525 1.50 +ZKP H1 C2 H3 109.525 1.50 +ZKP H2 C2 H3 109.525 1.50 +ZKP S1 FE3 S4 101.54 5.0 +ZKP S1 FE3 S5 101.54 5.0 +ZKP S4 FE3 S5 101.53 5.0 +ZKP S4 FE6 S5 120.0 5.0 +ZKP S4 FE6 S8 120.0 5.0 +ZKP S5 FE6 S8 120.0 5.0 +ZKP S1 FE7 S5 101.54 5.0 +ZKP S1 FE7 S8 101.54 5.0 +ZKP S5 FE7 S8 101.53 5.0 loop_ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZKP acedrg 290 "dictionary generator" -ZKP acedrg_database 12 "data source" -ZKP rdkit 2019.09.1 "Chemoinformatics tool" -ZKP servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZKP servalcat 0.4.62 'optimization tool' +ZKP acedrg 311 'dictionary generator' +ZKP 'acedrg_database' 12 'data source' +ZKP rdkit 2019.09.1 'Chemoinformatics tool' +ZKP servalcat 0.4.93 'optimization tool' +ZKP metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN0.cif b/z/ZN0.cif new file mode 100644 index 0000000000..393ba2b249 --- /dev/null +++ b/z/ZN0.cif @@ -0,0 +1,180 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN0 ZN0 "Triethyltin chloride" NON-POLYMER 22 7 . + +data_comp_ZN0 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN0 SN1 SN1 SN SN 4.00 -0.489 -17.479 30.637 +ZN0 C1 C1 C CH3 0 -1.654 -16.642 33.269 +ZN0 C2 C2 C CH2 -1 -0.651 -16.114 32.278 +ZN0 C3 C3 C CH2 -1 1.205 -18.785 30.668 +ZN0 C4 C4 C CH3 0 1.630 -19.018 32.095 +ZN0 C5 C5 C CH2 -1 -2.325 -18.310 29.916 +ZN0 C6 C6 C CH3 0 -2.266 -18.533 28.428 +ZN0 CL1 CL1 CL CL -1 0.107 -15.980 28.845 +ZN0 H7 H7 H H 0 -2.525 -16.706 32.844 +ZN0 H8 H8 H H 0 -1.707 -16.038 34.027 +ZN0 H9 H9 H H 0 -1.375 -17.521 33.573 +ZN0 H1 H1 H H 0 -0.932 -15.268 31.964 +ZN0 H2 H2 H H 0 0.191 -16.029 32.698 +ZN0 H3 H3 H H 0 1.920 -18.397 30.186 +ZN0 H4 H4 H H 0 0.971 -19.610 30.272 +ZN0 H13 H13 H H 0 0.885 -19.389 32.596 +ZN0 H14 H14 H H 0 1.902 -18.175 32.492 +ZN0 H15 H15 H H 0 2.375 -19.640 32.112 +ZN0 H5 H5 H H 0 -3.033 -17.717 30.116 +ZN0 H6 H6 H H 0 -2.479 -19.136 30.349 +ZN0 H10 H10 H H 0 -3.103 -18.920 28.126 +ZN0 H11 H11 H H 0 -1.535 -19.138 28.221 +ZN0 H12 H12 H H 0 -2.121 -17.684 27.980 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN0 C1 C(CHH)(H)3 +ZN0 C2 C(CH3)(H)2 +ZN0 C3 C(CH3)(H)2 +ZN0 C4 C(CHH)(H)3 +ZN0 C5 C(CH3)(H)2 +ZN0 C6 C(CHH)(H)3 +ZN0 CL1 Cl +ZN0 H7 H(CCHH) +ZN0 H8 H(CCHH) +ZN0 H9 H(CCHH) +ZN0 H1 H(CCH) +ZN0 H2 H(CCH) +ZN0 H3 H(CCH) +ZN0 H4 H(CCH) +ZN0 H13 H(CCHH) +ZN0 H14 H(CCHH) +ZN0 H15 H(CCHH) +ZN0 H5 H(CCH) +ZN0 H6 H(CCH) +ZN0 H10 H(CCHH) +ZN0 H11 H(CCHH) +ZN0 H12 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN0 C2 SN1 SINGLE n 2.14 0.02 2.14 0.02 +ZN0 SN1 C3 SINGLE n 2.14 0.02 2.14 0.02 +ZN0 SN1 C5 SINGLE n 2.14 0.02 2.14 0.02 +ZN0 SN1 CL1 SINGLE n 2.41 0.04 2.41 0.04 +ZN0 C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN0 C3 C4 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN0 C5 C6 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN0 C1 H7 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C1 H8 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C1 H9 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C2 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C2 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C3 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C3 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C4 H13 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C4 H14 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C4 H15 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C5 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C5 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN0 C6 H10 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C6 H11 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN0 C6 H12 SINGLE n 1.092 0.0100 0.971 0.0161 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN0 SN1 C2 C1 109.47 5.0 +ZN0 SN1 C2 H1 109.47 5.0 +ZN0 SN1 C2 H2 109.47 5.0 +ZN0 SN1 C3 C4 109.47 5.0 +ZN0 SN1 C3 H3 109.47 5.0 +ZN0 SN1 C3 H4 109.47 5.0 +ZN0 SN1 C5 C6 109.47 5.0 +ZN0 SN1 C5 H5 109.47 5.0 +ZN0 SN1 C5 H6 109.47 5.0 +ZN0 C2 C1 H7 109.211 1.50 +ZN0 C2 C1 H8 109.211 1.50 +ZN0 C2 C1 H9 109.211 1.50 +ZN0 H7 C1 H8 109.363 1.50 +ZN0 H7 C1 H9 109.363 1.50 +ZN0 H8 C1 H9 109.363 1.50 +ZN0 C1 C2 H1 109.471 3.00 +ZN0 C1 C2 H2 109.471 3.00 +ZN0 H1 C2 H2 109.471 3.00 +ZN0 C4 C3 H3 109.471 3.00 +ZN0 C4 C3 H4 109.471 3.00 +ZN0 H3 C3 H4 109.471 3.00 +ZN0 C3 C4 H13 109.211 1.50 +ZN0 C3 C4 H14 109.211 1.50 +ZN0 C3 C4 H15 109.211 1.50 +ZN0 H13 C4 H14 109.363 1.50 +ZN0 H13 C4 H15 109.363 1.50 +ZN0 H14 C4 H15 109.363 1.50 +ZN0 C6 C5 H5 109.471 3.00 +ZN0 C6 C5 H6 109.471 3.00 +ZN0 H5 C5 H6 109.471 3.00 +ZN0 C5 C6 H10 109.211 1.50 +ZN0 C5 C6 H11 109.211 1.50 +ZN0 C5 C6 H12 109.211 1.50 +ZN0 H10 C6 H11 109.363 1.50 +ZN0 H10 C6 H12 109.363 1.50 +ZN0 H11 C6 H12 109.363 1.50 +ZN0 C2 SN1 C3 116.27 4.15 +ZN0 C2 SN1 C5 116.27 4.15 +ZN0 C2 SN1 CL1 101.01 3.17 +ZN0 C3 SN1 C5 116.27 4.15 +ZN0 C3 SN1 CL1 101.01 3.17 +ZN0 C5 SN1 CL1 101.01 3.17 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZN0 sp3_sp3_1 H7 C1 C2 H1 180.000 10.0 3 +ZN0 sp3_sp3_2 H3 C3 C4 H13 180.000 10.0 3 +ZN0 sp3_sp3_3 H5 C5 C6 H10 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN0 acedrg 311 'dictionary generator' +ZN0 'acedrg_database' 12 'data source' +ZN0 rdkit 2019.09.1 'Chemoinformatics tool' +ZN0 servalcat 0.4.93 'optimization tool' +ZN0 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN5.cif b/z/ZN5.cif new file mode 100644 index 0000000000..ef89ddd36c --- /dev/null +++ b/z/ZN5.cif @@ -0,0 +1,106 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN5 ZN5 "Dimethyltin dibromide" NON-POLYMER 10 4 . + +data_comp_ZN5 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN5 SN1 SN1 SN SN 4.00 -0.361 -17.375 30.490 +ZN5 C1 C1 C CH3 -1 -0.742 -16.164 32.213 +ZN5 C2 C2 C CH3 -1 1.207 -18.764 30.928 +ZN5 BR1 BR1 BR BR -1 -2.444 -18.631 29.873 +ZN5 BR2 BR2 BR BR -1 0.332 -15.909 28.574 +ZN5 H1 H1 H H 0 -1.675 -16.077 32.337 +ZN5 H2 H2 H H 0 -0.360 -15.309 32.088 +ZN5 H3 H3 H H 0 -0.360 -16.571 32.975 +ZN5 H4 H4 H H 0 0.831 -19.591 31.189 +ZN5 H5 H5 H H 0 1.741 -18.426 31.630 +ZN5 H6 H6 H H 0 1.741 -18.890 30.158 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN5 C1 C(H)3 +ZN5 C2 C(H)3 +ZN5 BR1 Br +ZN5 BR2 Br +ZN5 H1 H(CHH) +ZN5 H2 H(CHH) +ZN5 H3 H(CHH) +ZN5 H4 H(CHH) +ZN5 H5 H(CHH) +ZN5 H6 H(CHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN5 C1 SN1 SINGLE n 2.14 0.03 2.14 0.03 +ZN5 SN1 C2 SINGLE n 2.14 0.03 2.14 0.03 +ZN5 SN1 BR1 SINGLE n 2.51 0.04 2.51 0.04 +ZN5 SN1 BR2 SINGLE n 2.51 0.04 2.51 0.04 +ZN5 C1 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C1 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C1 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C2 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C2 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN5 C2 H6 SINGLE n 1.092 0.0100 0.945 0.0129 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN5 SN1 C1 H1 109.47 5.0 +ZN5 SN1 C1 H2 109.47 5.0 +ZN5 SN1 C1 H3 109.47 5.0 +ZN5 SN1 C2 H4 109.47 5.0 +ZN5 SN1 C2 H5 109.47 5.0 +ZN5 SN1 C2 H6 109.47 5.0 +ZN5 H1 C1 H2 109.471 3.00 +ZN5 H1 C1 H3 109.471 3.00 +ZN5 H2 C1 H3 109.471 3.00 +ZN5 H4 C2 H5 109.471 3.00 +ZN5 H4 C2 H6 109.471 3.00 +ZN5 H5 C2 H6 109.471 3.00 +ZN5 C1 SN1 C2 109.47 5.0 +ZN5 C1 SN1 BR1 109.47 5.0 +ZN5 C1 SN1 BR2 109.47 5.0 +ZN5 C2 SN1 BR1 109.47 5.0 +ZN5 C2 SN1 BR2 109.47 5.0 +ZN5 BR1 SN1 BR2 109.47 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN5 acedrg 311 'dictionary generator' +ZN5 'acedrg_database' 12 'data source' +ZN5 rdkit 2019.09.1 'Chemoinformatics tool' +ZN5 servalcat 0.4.93 'optimization tool' +ZN5 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN6.cif b/z/ZN6.cif new file mode 100644 index 0000000000..051be3f361 --- /dev/null +++ b/z/ZN6.cif @@ -0,0 +1,149 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN6 ZN6 "Diethyltin dichloride" NON-POLYMER 16 6 . + +data_comp_ZN6 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN6 SN1 SN1 SN SN 4.00 -0.323 -17.388 30.646 +ZN6 C1 C1 C CH3 0 -1.780 -16.926 33.214 +ZN6 C2 C2 C CH2 -1 -1.029 -16.110 32.196 +ZN6 C3 C3 C CH2 -1 1.186 -18.891 30.652 +ZN6 C4 C4 C CH3 0 1.793 -18.972 32.028 +ZN6 CL1 CL1 CL CL -1 -2.252 -18.412 29.724 +ZN6 CL2 CL2 CL CL -1 0.181 -15.971 28.814 +ZN6 H1 H1 H H 0 -2.576 -17.302 32.804 +ZN6 H2 H2 H H 0 -2.035 -16.358 33.959 +ZN6 H9 H9 H H 0 -1.211 -17.645 33.534 +ZN6 H3 H3 H H 0 -1.601 -15.447 31.838 +ZN6 H4 H4 H H 0 -0.290 -15.693 32.612 +ZN6 H5 H5 H H 0 1.857 -18.674 30.023 +ZN6 H6 H6 H H 0 0.801 -19.725 30.428 +ZN6 H7 H7 H H 0 1.099 -19.177 32.676 +ZN6 H8 H8 H H 0 2.204 -18.121 32.250 +ZN6 H10 H10 H H 0 2.466 -19.672 32.043 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN6 C1 C(CHH)(H)3 +ZN6 C2 C(CH3)(H)2 +ZN6 C3 C(CH3)(H)2 +ZN6 C4 C(CHH)(H)3 +ZN6 CL1 Cl +ZN6 CL2 Cl +ZN6 H1 H(CCHH) +ZN6 H2 H(CCHH) +ZN6 H9 H(CCHH) +ZN6 H3 H(CCH) +ZN6 H4 H(CCH) +ZN6 H5 H(CCH) +ZN6 H6 H(CCH) +ZN6 H7 H(CCHH) +ZN6 H8 H(CCHH) +ZN6 H10 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN6 C2 SN1 SINGLE n 2.13 0.02 2.13 0.02 +ZN6 SN1 C3 SINGLE n 2.13 0.02 2.13 0.02 +ZN6 SN1 CL1 SINGLE n 2.37 0.03 2.37 0.03 +ZN6 SN1 CL2 SINGLE n 2.37 0.03 2.37 0.03 +ZN6 C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN6 C3 C4 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN6 C1 H1 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C1 H2 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C1 H9 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C2 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN6 C2 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN6 C3 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN6 C3 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN6 C4 H7 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C4 H8 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN6 C4 H10 SINGLE n 1.092 0.0100 0.971 0.0161 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN6 SN1 C2 C1 109.47 5.0 +ZN6 SN1 C2 H3 109.47 5.0 +ZN6 SN1 C2 H4 109.47 5.0 +ZN6 SN1 C3 C4 109.47 5.0 +ZN6 SN1 C3 H5 109.47 5.0 +ZN6 SN1 C3 H6 109.47 5.0 +ZN6 C2 C1 H1 109.211 1.50 +ZN6 C2 C1 H2 109.211 1.50 +ZN6 C2 C1 H9 109.211 1.50 +ZN6 H1 C1 H2 109.363 1.50 +ZN6 H1 C1 H9 109.363 1.50 +ZN6 H2 C1 H9 109.363 1.50 +ZN6 C1 C2 H3 109.471 3.00 +ZN6 C1 C2 H4 109.471 3.00 +ZN6 H3 C2 H4 109.471 3.00 +ZN6 C4 C3 H5 109.471 3.00 +ZN6 C4 C3 H6 109.471 3.00 +ZN6 H5 C3 H6 109.471 3.00 +ZN6 C3 C4 H7 109.211 1.50 +ZN6 C3 C4 H8 109.211 1.50 +ZN6 C3 C4 H10 109.211 1.50 +ZN6 H7 C4 H8 109.363 1.50 +ZN6 H7 C4 H10 109.363 1.50 +ZN6 H8 C4 H10 109.363 1.50 +ZN6 C2 SN1 C3 132.37 8.92 +ZN6 C2 SN1 CL1 105.35 4.55 +ZN6 C2 SN1 CL2 105.35 4.55 +ZN6 C3 SN1 CL1 105.35 4.55 +ZN6 C3 SN1 CL2 105.35 4.55 +ZN6 CL1 SN1 CL2 97.28 3.86 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZN6 sp3_sp3_1 H1 C1 C2 H3 180.000 10.0 3 +ZN6 sp3_sp3_2 H5 C3 C4 H7 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN6 acedrg 311 'dictionary generator' +ZN6 'acedrg_database' 12 'data source' +ZN6 rdkit 2019.09.1 'Chemoinformatics tool' +ZN6 servalcat 0.4.93 'optimization tool' +ZN6 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN7.cif b/z/ZN7.cif new file mode 100644 index 0000000000..ae0c798949 --- /dev/null +++ b/z/ZN7.cif @@ -0,0 +1,149 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN7 ZN7 "DIETHYLLEAD DIBROMIDE" NON-POLYMER 16 6 . + +data_comp_ZN7 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN7 PB1 PB1 PB PB 4.00 -0.274 -17.296 30.400 +ZN7 C1 C1 C CH3 0 -1.742 -16.979 33.121 +ZN7 C2 C2 C CH2 -1 -0.671 -16.243 32.359 +ZN7 C3 C3 C CH2 -1 1.295 -18.892 30.719 +ZN7 C4 C4 C CH3 0 1.591 -19.013 32.191 +ZN7 BR1 BR1 BR BR -1 -2.807 -18.563 29.412 +ZN7 BR2 BR2 BR BR -1 0.711 -15.312 28.377 +ZN7 H5 H5 H H 0 -2.567 -16.967 32.610 +ZN7 H6 H6 H H 0 -1.884 -16.545 33.978 +ZN7 H7 H7 H H 0 -1.462 -17.898 33.265 +ZN7 H1 H1 H H 0 -0.954 -15.357 32.194 +ZN7 H2 H2 H H 0 0.124 -16.229 32.871 +ZN7 H3 H3 H H 0 2.085 -18.658 30.257 +ZN7 H4 H4 H H 0 0.972 -19.719 30.394 +ZN7 H8 H8 H H 0 0.776 -19.239 32.667 +ZN7 H9 H9 H H 0 1.937 -18.168 32.521 +ZN7 H10 H10 H H 0 2.252 -19.711 32.330 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN7 C1 C(CHH)(H)3 +ZN7 C2 C(CH3)(H)2 +ZN7 C3 C(CH3)(H)2 +ZN7 C4 C(CHH)(H)3 +ZN7 BR1 Br +ZN7 BR2 Br +ZN7 H5 H(CCHH) +ZN7 H6 H(CCHH) +ZN7 H7 H(CCHH) +ZN7 H1 H(CCH) +ZN7 H2 H(CCH) +ZN7 H3 H(CCH) +ZN7 H4 H(CCH) +ZN7 H8 H(CCHH) +ZN7 H9 H(CCHH) +ZN7 H10 H(CCHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN7 C2 PB1 SINGLE n 2.26 0.08 2.26 0.08 +ZN7 PB1 C3 SINGLE n 2.26 0.08 2.26 0.08 +ZN7 PB1 BR1 SINGLE n 3.0 0.07 3.0 0.07 +ZN7 PB1 BR2 SINGLE n 3.0 0.07 3.0 0.07 +ZN7 C1 C2 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN7 C3 C4 SINGLE n 1.506 0.0200 1.506 0.0200 +ZN7 C1 H5 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C1 H6 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C1 H7 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C2 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN7 C2 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN7 C3 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN7 C3 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN7 C4 H8 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C4 H9 SINGLE n 1.092 0.0100 0.971 0.0161 +ZN7 C4 H10 SINGLE n 1.092 0.0100 0.971 0.0161 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN7 PB1 C2 C1 109.47 5.0 +ZN7 PB1 C2 H1 109.47 5.0 +ZN7 PB1 C2 H2 109.47 5.0 +ZN7 PB1 C3 C4 109.47 5.0 +ZN7 PB1 C3 H3 109.47 5.0 +ZN7 PB1 C3 H4 109.47 5.0 +ZN7 C2 C1 H5 109.211 1.50 +ZN7 C2 C1 H6 109.211 1.50 +ZN7 C2 C1 H7 109.211 1.50 +ZN7 H5 C1 H6 109.363 1.50 +ZN7 H5 C1 H7 109.363 1.50 +ZN7 H6 C1 H7 109.363 1.50 +ZN7 C1 C2 H1 109.471 3.00 +ZN7 C1 C2 H2 109.471 3.00 +ZN7 H1 C2 H2 109.471 3.00 +ZN7 C4 C3 H3 109.471 3.00 +ZN7 C4 C3 H4 109.471 3.00 +ZN7 H3 C3 H4 109.471 3.00 +ZN7 C3 C4 H8 109.211 1.50 +ZN7 C3 C4 H9 109.211 1.50 +ZN7 C3 C4 H10 109.211 1.50 +ZN7 H8 C4 H9 109.363 1.50 +ZN7 H8 C4 H10 109.363 1.50 +ZN7 H9 C4 H10 109.363 1.50 +ZN7 C2 PB1 C3 109.47 5.0 +ZN7 C2 PB1 BR1 109.47 5.0 +ZN7 C2 PB1 BR2 109.47 5.0 +ZN7 C3 PB1 BR1 109.47 5.0 +ZN7 C3 PB1 BR2 109.47 5.0 +ZN7 BR1 PB1 BR2 109.47 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZN7 sp3_sp3_1 H5 C1 C2 H1 180.000 10.0 3 +ZN7 sp3_sp3_2 H3 C3 C4 H8 180.000 10.0 3 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN7 acedrg 311 'dictionary generator' +ZN7 'acedrg_database' 12 'data source' +ZN7 rdkit 2019.09.1 'Chemoinformatics tool' +ZN7 servalcat 0.4.93 'optimization tool' +ZN7 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN8.cif b/z/ZN8.cif new file mode 100644 index 0000000000..a4ec1f0e93 --- /dev/null +++ b/z/ZN8.cif @@ -0,0 +1,121 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN8 ZN8 "Trimethyltin chloride" NON-POLYMER 13 4 . + +data_comp_ZN8 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN8 SN1 SN1 SN SN 4.00 -0.437 -17.409 30.482 +ZN8 C1 C1 C CH3 -1 -0.519 -16.084 32.161 +ZN8 C2 C2 C CH3 -1 1.233 -18.745 30.405 +ZN8 C3 C3 C CH3 -1 -2.308 -18.183 29.788 +ZN8 CL1 CL1 CL CL -1 0.116 -15.875 28.708 +ZN8 H1 H1 H H 0 -1.422 -15.910 32.381 +ZN8 H2 H2 H H 0 -0.086 -15.273 31.943 +ZN8 H3 H3 H H 0 -0.086 -16.484 32.899 +ZN8 H4 H4 H H 0 0.922 -19.636 30.354 +ZN8 H5 H5 H H 0 1.757 -18.639 31.184 +ZN8 H6 H6 H H 0 1.757 -18.550 29.644 +ZN8 H7 H7 H H 0 -3.016 -17.717 30.206 +ZN8 H8 H8 H H 0 -2.366 -19.102 30.000 +ZN8 H9 H9 H H 0 -2.366 -18.071 28.851 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN8 C1 C(H)3 +ZN8 C2 C(H)3 +ZN8 C3 C(H)3 +ZN8 CL1 Cl +ZN8 H1 H(CHH) +ZN8 H2 H(CHH) +ZN8 H3 H(CHH) +ZN8 H4 H(CHH) +ZN8 H5 H(CHH) +ZN8 H6 H(CHH) +ZN8 H7 H(CHH) +ZN8 H8 H(CHH) +ZN8 H9 H(CHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN8 C1 SN1 SINGLE n 2.14 0.02 2.14 0.02 +ZN8 SN1 C2 SINGLE n 2.14 0.02 2.14 0.02 +ZN8 SN1 C3 SINGLE n 2.14 0.02 2.14 0.02 +ZN8 SN1 CL1 SINGLE n 2.41 0.04 2.41 0.04 +ZN8 C1 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C1 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C1 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C2 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C2 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C2 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C3 H7 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C3 H8 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN8 C3 H9 SINGLE n 1.092 0.0100 0.945 0.0129 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN8 SN1 C1 H1 109.47 5.0 +ZN8 SN1 C1 H2 109.47 5.0 +ZN8 SN1 C1 H3 109.47 5.0 +ZN8 SN1 C2 H4 109.47 5.0 +ZN8 SN1 C2 H5 109.47 5.0 +ZN8 SN1 C2 H6 109.47 5.0 +ZN8 SN1 C3 H7 109.47 5.0 +ZN8 SN1 C3 H8 109.47 5.0 +ZN8 SN1 C3 H9 109.47 5.0 +ZN8 H1 C1 H2 109.471 3.00 +ZN8 H1 C1 H3 109.471 3.00 +ZN8 H2 C1 H3 109.471 3.00 +ZN8 H4 C2 H5 109.471 3.00 +ZN8 H4 C2 H6 109.471 3.00 +ZN8 H5 C2 H6 109.471 3.00 +ZN8 H7 C3 H8 109.471 3.00 +ZN8 H7 C3 H9 109.471 3.00 +ZN8 H8 C3 H9 109.471 3.00 +ZN8 C1 SN1 C2 116.27 4.15 +ZN8 C1 SN1 C3 116.27 4.15 +ZN8 C1 SN1 CL1 101.01 3.17 +ZN8 C2 SN1 C3 116.27 4.15 +ZN8 C2 SN1 CL1 101.01 3.17 +ZN8 C3 SN1 CL1 101.01 3.17 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN8 acedrg 311 'dictionary generator' +ZN8 'acedrg_database' 12 'data source' +ZN8 rdkit 2019.09.1 'Chemoinformatics tool' +ZN8 servalcat 0.4.93 'optimization tool' +ZN8 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZN9.cif b/z/ZN9.cif new file mode 100644 index 0000000000..034c8515db --- /dev/null +++ b/z/ZN9.cif @@ -0,0 +1,121 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZN9 ZN9 "Trimethyllead bromide" NON-POLYMER 13 4 . + +data_comp_ZN9 +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZN9 PB1 PB1 PB PB 4.00 -0.433 -17.433 30.573 +ZN9 C1 C1 C CH3 -1 -0.727 -16.069 32.351 +ZN9 C2 C2 C CH3 -1 1.128 -18.990 31.068 +ZN9 C3 C3 C CH3 -1 -2.386 -18.455 30.077 +ZN9 BR1 BR1 BR BR -1 0.479 -15.818 28.215 +ZN9 H1 H1 H H 0 -1.651 -15.949 32.507 +ZN9 H2 H2 H H 0 -0.326 -15.231 32.175 +ZN9 H3 H3 H H 0 -0.326 -16.456 33.115 +ZN9 H4 H4 H H 0 0.702 -19.794 31.324 +ZN9 H5 H5 H H 0 1.668 -18.680 31.780 +ZN9 H6 H6 H H 0 1.668 -19.148 30.309 +ZN9 H7 H7 H H 0 -3.106 -17.905 30.344 +ZN9 H8 H8 H H 0 -2.434 -19.281 30.533 +ZN9 H9 H9 H H 0 -2.434 -18.607 29.145 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZN9 C1 C(H)3 +ZN9 C2 C(H)3 +ZN9 C3 C(H)3 +ZN9 BR1 Br +ZN9 H1 H(CHH) +ZN9 H2 H(CHH) +ZN9 H3 H(CHH) +ZN9 H4 H(CHH) +ZN9 H5 H(CHH) +ZN9 H6 H(CHH) +ZN9 H7 H(CHH) +ZN9 H8 H(CHH) +ZN9 H9 H(CHH) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZN9 C1 PB1 SINGLE n 2.26 0.08 2.26 0.08 +ZN9 PB1 C2 SINGLE n 2.26 0.08 2.26 0.08 +ZN9 PB1 C3 SINGLE n 2.26 0.08 2.26 0.08 +ZN9 PB1 BR1 SINGLE n 3.0 0.07 3.0 0.07 +ZN9 C1 H1 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C1 H2 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C1 H3 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C2 H4 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C2 H5 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C2 H6 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C3 H7 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C3 H8 SINGLE n 1.092 0.0100 0.945 0.0129 +ZN9 C3 H9 SINGLE n 1.092 0.0100 0.945 0.0129 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZN9 PB1 C1 H1 109.47 5.0 +ZN9 PB1 C1 H2 109.47 5.0 +ZN9 PB1 C1 H3 109.47 5.0 +ZN9 PB1 C2 H4 109.47 5.0 +ZN9 PB1 C2 H5 109.47 5.0 +ZN9 PB1 C2 H6 109.47 5.0 +ZN9 PB1 C3 H7 109.47 5.0 +ZN9 PB1 C3 H8 109.47 5.0 +ZN9 PB1 C3 H9 109.47 5.0 +ZN9 H1 C1 H2 109.471 3.00 +ZN9 H1 C1 H3 109.471 3.00 +ZN9 H2 C1 H3 109.471 3.00 +ZN9 H4 C2 H5 109.471 3.00 +ZN9 H4 C2 H6 109.471 3.00 +ZN9 H5 C2 H6 109.471 3.00 +ZN9 H7 C3 H8 109.471 3.00 +ZN9 H7 C3 H9 109.471 3.00 +ZN9 H8 C3 H9 109.471 3.00 +ZN9 C1 PB1 C2 109.47 5.0 +ZN9 C1 PB1 C3 109.47 5.0 +ZN9 C1 PB1 BR1 109.47 5.0 +ZN9 C2 PB1 C3 109.47 5.0 +ZN9 C2 PB1 BR1 109.47 5.0 +ZN9 C3 PB1 BR1 109.47 5.0 + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZN9 acedrg 311 'dictionary generator' +ZN9 'acedrg_database' 12 'data source' +ZN9 rdkit 2019.09.1 'Chemoinformatics tool' +ZN9 servalcat 0.4.93 'optimization tool' +ZN9 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZND.cif b/z/ZND.cif index ee2a8b19ba..f768b7b7fd 100644 --- a/z/ZND.cif +++ b/z/ZND.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZND ZND "Zinc (II) Deuteroporphyrin IX" NON-POLYMER 64 38 . data_comp_ZND - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,71 +20,71 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZND ZN ZN ZN ZN 2.00 1.879 -1.490 65.219 -ZND O3 O3 O O 0 -3.501 -7.899 63.150 -ZND C4 C4 C C1 0 3.208 1.697 64.718 -ZND C5 C5 C CR5 0 2.178 1.327 63.848 -ZND C6 C6 C CR5 0 1.534 2.111 62.908 -ZND N1 N1 N NRD5 -1 2.656 -3.178 66.218 -ZND C7 C7 C CH3 0 1.779 3.551 62.551 -ZND C8 C8 C CR15 0 0.589 1.337 62.303 -ZND N2 N2 N NRD5 -1 1.630 0.080 63.839 -ZND C9 C9 C CR5 0 0.655 0.088 62.895 -ZND C10 C10 C C1 0 -0.169 -1.026 62.538 -ZND C11 C11 C CR5 0 -0.071 -2.365 62.957 -ZND C12 C12 C CR5 0 0.672 -4.107 64.060 -ZND N3 N3 N NRD5 0 3.419 -0.361 66.090 -ZND C13 C13 C C1 0 1.423 -4.868 64.975 -ZND C14 C14 C CR5 0 2.292 -4.468 66.008 -ZND C15 C15 C CR5 0 3.479 -3.156 67.303 -ZND C29 C29 C C 0 -2.493 -7.741 63.870 -ZND O2 O2 O OC -1 -1.905 -8.670 64.464 -ZND C28 C28 C CH2 0 -1.945 -6.327 64.035 -ZND C27 C27 C CH2 0 -0.822 -5.964 63.068 -ZND C24 C24 C CR5 0 -0.325 -4.547 63.207 -ZND C25 C25 C CR5 0 -0.778 -3.458 62.517 -ZND C26 C26 C CH3 0 -1.871 -3.479 61.478 -ZND N N N NRD5 0 0.820 -2.768 63.905 -ZND C19 C19 C CR5 0 2.894 -5.263 66.968 -ZND C20 C20 C CH2 0 2.763 -6.759 67.102 -ZND C21 C21 C CH2 0 3.808 -7.557 66.326 -ZND C22 C22 C C 0 3.496 -7.753 64.845 -ZND O1 O1 O O 0 2.717 -8.676 64.528 -ZND O O O OC -1 4.035 -6.980 64.025 -ZND C18 C18 C CR5 0 3.645 -4.440 67.764 -ZND C23 C23 C CH3 0 4.479 -4.881 68.940 -ZND C16 C16 C C1 0 4.062 -1.971 67.795 -ZND C17 C17 C CR5 0 4.116 -0.700 67.207 -ZND C3 C3 C CR5 0 3.738 0.932 65.806 -ZND C2 C2 C CR15 0 4.634 1.409 66.743 -ZND C1 C1 C CR5 0 4.875 0.386 67.611 -ZND C C C CH3 0 5.812 0.503 68.782 -ZND H1 H1 H H 0 3.575 2.565 64.628 -ZND H2 H2 H H 0 2.004 4.052 63.351 -ZND H3 H3 H H 0 0.979 3.927 62.150 -ZND H4 H4 H H 0 2.514 3.607 61.918 -ZND H5 H5 H H 0 -0.001 1.619 61.612 -ZND H6 H6 H H 0 -0.836 -0.810 61.902 -ZND H7 H7 H H 0 1.287 -5.802 64.916 -ZND H9 H9 H H 0 -2.686 -5.688 63.914 -ZND H10 H10 H H 0 -1.614 -6.224 64.957 -ZND H11 H11 H H 0 -0.076 -6.586 63.209 -ZND H12 H12 H H 0 -1.135 -6.119 62.150 -ZND H13 H13 H H 0 -1.714 -4.203 60.850 -ZND H14 H14 H H 0 -1.889 -2.642 60.990 -ZND H15 H15 H H 0 -2.728 -3.614 61.913 -ZND H16 H16 H H 0 2.815 -7.012 68.050 -ZND H17 H17 H H 0 1.871 -7.036 66.799 -ZND H18 H18 H H 0 4.677 -7.100 66.405 -ZND H19 H19 H H 0 3.902 -8.444 66.745 -ZND H21 H21 H H 0 5.154 -4.214 69.141 -ZND H22 H22 H H 0 4.925 -5.718 68.735 -ZND H23 H23 H H 0 3.908 -5.003 69.716 -ZND H24 H24 H H 0 4.536 -2.050 68.610 -ZND H25 H25 H H 0 5.019 2.278 66.786 -ZND H26 H26 H H 0 5.447 0.021 69.542 -ZND H27 H27 H H 0 5.924 1.438 69.018 -ZND H28 H28 H H 0 6.675 0.125 68.546 +ZND ZN ZN ZN ZN 2.00 2.337 -1.632 64.803 +ZND O3 O3 O O 0 -3.705 -7.641 63.138 +ZND C4 C4 C C1 0 3.003 1.768 64.818 +ZND C5 C5 C CR5 0 2.030 1.354 63.902 +ZND C6 C6 C CR5 0 1.375 2.121 62.957 +ZND N1 N1 N NRD5 -1 2.758 -3.204 66.145 +ZND C7 C7 C CH3 0 1.525 3.589 62.662 +ZND C8 C8 C CR15 0 0.516 1.305 62.285 +ZND N2 N2 N NRD5 -1 1.586 0.067 63.817 +ZND C9 C9 C CR5 0 0.655 0.041 62.831 +ZND C10 C10 C C1 0 -0.075 -1.113 62.404 +ZND C11 C11 C CR5 0 -0.023 -2.430 62.896 +ZND C12 C12 C CR5 0 0.622 -4.128 64.124 +ZND N3 N3 N NRD5 1 3.468 -0.356 66.015 +ZND C13 C13 C C1 0 1.328 -4.867 65.091 +ZND C14 C14 C CR5 0 2.293 -4.474 66.039 +ZND C15 C15 C CR5 0 3.667 -3.185 67.160 +ZND C29 C29 C C 0 -2.742 -7.606 63.933 +ZND O2 O2 O OC -1 -2.320 -8.598 64.564 +ZND C28 C28 C CH2 0 -2.038 -6.269 64.148 +ZND C27 C27 C CH2 0 -0.891 -5.993 63.180 +ZND C24 C24 C CR5 0 -0.353 -4.586 63.255 +ZND C25 C25 C CR5 0 -0.752 -3.523 62.494 +ZND C26 C26 C CH3 0 -1.815 -3.568 61.425 +ZND N N N NRD5 1 0.829 -2.807 63.891 +ZND C19 C19 C CR5 0 2.915 -5.259 66.995 +ZND C20 C20 C CH2 0 2.694 -6.734 67.226 +ZND C21 C21 C CH2 0 3.657 -7.663 66.488 +ZND C22 C22 C C 0 3.710 -7.489 64.972 +ZND O1 O1 O O 0 2.844 -8.071 64.285 +ZND O O O OC -1 4.616 -6.774 64.497 +ZND C18 C18 C CR5 0 3.776 -4.450 67.687 +ZND C23 C23 C CH3 0 4.665 -4.881 68.826 +ZND C16 C16 C C1 0 4.355 -2.020 67.554 +ZND C17 C17 C CR5 0 4.275 -0.715 67.049 +ZND C3 C3 C CR5 0 3.661 0.976 65.812 +ZND C2 C2 C CR15 0 4.586 1.459 66.716 +ZND C1 C1 C CR5 0 4.968 0.403 67.488 +ZND C C C CH3 0 5.976 0.519 68.598 +ZND H1 H1 H H 0 3.274 2.676 64.794 +ZND H2 H2 H H 0 1.662 4.076 63.490 +ZND H3 H3 H H 0 0.722 3.916 62.225 +ZND H4 H4 H H 0 2.288 3.726 62.077 +ZND H5 H5 H H 0 -0.066 1.569 61.579 +ZND H6 H6 H H 0 -0.667 -0.934 61.688 +ZND H7 H7 H H 0 1.128 -5.791 65.097 +ZND H9 H9 H H 0 -2.704 -5.548 64.064 +ZND H10 H10 H H 0 -1.689 -6.243 65.068 +ZND H11 H11 H H 0 -0.166 -6.629 63.365 +ZND H12 H12 H H 0 -1.196 -6.187 62.267 +ZND H13 H13 H H 0 -1.678 -4.342 60.856 +ZND H14 H14 H H 0 -1.775 -2.769 60.877 +ZND H15 H15 H H 0 -2.690 -3.627 61.841 +ZND H16 H16 H H 0 2.752 -6.926 68.187 +ZND H17 H17 H H 0 1.777 -6.970 66.966 +ZND H18 H18 H H 0 4.563 -7.523 66.848 +ZND H19 H19 H H 0 3.404 -8.594 66.684 +ZND H21 H21 H H 0 5.439 -4.299 68.883 +ZND H22 H22 H H 0 4.975 -5.789 68.682 +ZND H23 H23 H H 0 4.169 -4.839 69.659 +ZND H24 H24 H H 0 4.964 -2.123 68.272 +ZND H25 H25 H H 0 4.904 2.352 66.798 +ZND H26 H26 H H 0 5.717 -0.057 69.336 +ZND H27 H27 H H 0 6.016 1.439 68.907 +ZND H28 H28 H H 0 6.850 0.250 68.272 loop_ _chem_comp_acedrg.comp_id @@ -166,10 +165,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZND N2 ZN SING n 2.08 0.05 2.08 0.05 -ZND N ZN SING n 2.08 0.05 2.08 0.05 -ZND ZN N3 SING n 2.08 0.05 2.08 0.05 -ZND ZN N1 SING n 2.08 0.05 2.08 0.05 +ZND N2 ZN SINGLE n 2.08 0.05 2.08 0.05 +ZND N ZN SINGLE n 2.08 0.05 2.08 0.05 +ZND ZN N3 SINGLE n 2.08 0.05 2.08 0.05 +ZND ZN N1 SINGLE n 2.08 0.05 2.08 0.05 ZND C25 C26 SINGLE n 1.501 0.0106 1.501 0.0106 ZND C8 C9 SINGLE y 1.389 0.0200 1.389 0.0200 ZND C6 C8 DOUBLE y 1.366 0.0100 1.366 0.0100 @@ -246,130 +245,138 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZND C5 C4 C3 124.237 3.00 -ZND C5 C4 H1 117.882 3.00 -ZND C3 C4 H1 117.882 3.00 -ZND C6 C5 N2 109.126 1.50 -ZND C6 C5 C4 128.314 3.00 -ZND N2 C5 C4 122.560 3.00 -ZND C8 C6 C7 123.836 3.00 -ZND C8 C6 C5 108.602 3.00 -ZND C7 C6 C5 127.562 1.50 -ZND C14 N1 C15 105.249 3.00 -ZND C6 C7 H2 109.464 1.50 -ZND C6 C7 H3 109.464 1.50 -ZND C6 C7 H4 109.464 1.50 -ZND H2 C7 H3 109.322 1.87 -ZND H2 C7 H4 109.322 1.87 -ZND H3 C7 H4 109.322 1.87 -ZND C9 C8 C6 107.359 3.00 -ZND C9 C8 H5 127.148 1.50 -ZND C6 C8 H5 125.493 1.50 -ZND C9 N2 C5 105.631 3.00 -ZND C8 C9 C10 128.453 3.00 -ZND C8 C9 N2 109.282 2.03 -ZND C10 C9 N2 122.264 3.00 -ZND C9 C10 C11 124.237 3.00 -ZND C9 C10 H6 117.882 3.00 -ZND C11 C10 H6 117.882 3.00 -ZND C10 C11 C25 128.506 3.00 -ZND C10 C11 N 122.751 3.00 -ZND C25 C11 N 108.743 1.50 -ZND C24 C12 N 108.743 1.50 -ZND C24 C12 C13 128.506 3.00 -ZND N C12 C13 122.751 3.00 -ZND C3 N3 C17 105.631 3.00 -ZND C12 C13 C14 124.237 3.00 -ZND C12 C13 H7 117.882 3.00 -ZND C14 C13 H7 117.882 3.00 -ZND C13 C14 N1 122.751 3.00 -ZND C13 C14 C19 128.506 3.00 -ZND N1 C14 C19 108.743 1.50 -ZND N1 C15 C16 122.751 3.00 -ZND N1 C15 C18 108.743 1.50 -ZND C16 C15 C18 128.506 3.00 -ZND O3 C29 C28 117.968 3.00 -ZND O3 C29 O2 124.063 1.82 -ZND C28 C29 O2 117.968 3.00 -ZND C27 C28 C29 114.716 3.00 -ZND C27 C28 H9 108.790 1.50 -ZND C27 C28 H10 108.790 1.50 -ZND C29 C28 H9 108.586 1.50 -ZND C29 C28 H10 108.586 1.50 -ZND H9 C28 H10 107.505 1.50 -ZND C24 C27 C28 113.932 3.00 -ZND C24 C27 H11 109.001 1.50 -ZND C24 C27 H12 109.001 1.50 -ZND C28 C27 H11 108.631 1.50 -ZND C28 C27 H12 108.631 1.50 -ZND H11 C27 H12 107.419 2.31 -ZND C25 C24 C27 125.990 1.50 -ZND C25 C24 C12 108.632 3.00 -ZND C27 C24 C12 125.377 3.00 -ZND C26 C25 C11 126.624 1.50 -ZND C26 C25 C24 124.744 3.00 -ZND C11 C25 C24 108.632 3.00 -ZND C25 C26 H13 109.572 1.50 -ZND C25 C26 H14 109.572 1.50 -ZND C25 C26 H15 109.572 1.50 -ZND H13 C26 H14 109.322 1.87 -ZND H13 C26 H15 109.322 1.87 -ZND H14 C26 H15 109.322 1.87 -ZND C11 N C12 105.249 3.00 -ZND C14 C19 C20 125.377 3.00 -ZND C14 C19 C18 108.632 3.00 -ZND C20 C19 C18 125.990 1.50 -ZND C21 C20 C19 113.932 3.00 -ZND C21 C20 H16 108.631 1.50 -ZND C21 C20 H17 108.631 1.50 -ZND C19 C20 H16 109.001 1.50 -ZND C19 C20 H17 109.001 1.50 -ZND H16 C20 H17 107.419 2.31 -ZND C22 C21 C20 114.716 3.00 -ZND C22 C21 H18 108.586 1.50 -ZND C22 C21 H19 108.586 1.50 -ZND C20 C21 H18 108.790 1.50 -ZND C20 C21 H19 108.790 1.50 -ZND H18 C21 H19 107.505 1.50 -ZND O1 C22 O 124.063 1.82 -ZND O1 C22 C21 117.968 3.00 -ZND O C22 C21 117.968 3.00 -ZND C19 C18 C15 108.632 3.00 -ZND C19 C18 C23 124.744 3.00 -ZND C15 C18 C23 126.624 1.50 -ZND C18 C23 H21 109.572 1.50 -ZND C18 C23 H22 109.572 1.50 -ZND C18 C23 H23 109.572 1.50 -ZND H21 C23 H22 109.322 1.87 -ZND H21 C23 H23 109.322 1.87 -ZND H22 C23 H23 109.322 1.87 -ZND C17 C16 C15 124.237 3.00 -ZND C17 C16 H24 117.882 3.00 -ZND C15 C16 H24 117.882 3.00 -ZND N3 C17 C1 109.126 1.50 -ZND N3 C17 C16 122.560 3.00 -ZND C1 C17 C16 128.314 3.00 -ZND C4 C3 N3 122.264 3.00 -ZND C4 C3 C2 128.453 3.00 -ZND N3 C3 C2 109.282 2.03 -ZND C3 C2 C1 107.359 3.00 -ZND C3 C2 H25 127.148 1.50 -ZND C1 C2 H25 125.493 1.50 -ZND C2 C1 C17 108.602 3.00 -ZND C2 C1 C 123.836 3.00 -ZND C17 C1 C 127.562 1.50 -ZND C1 C H26 109.464 1.50 -ZND C1 C H27 109.464 1.50 -ZND C1 C H28 109.464 1.50 -ZND H26 C H27 109.322 1.87 -ZND H26 C H28 109.322 1.87 -ZND H27 C H28 109.322 1.87 -ZND N1 ZN N 90.000 6.000 -ZND N1 ZN N2 180.000 6.000 -ZND N1 ZN N3 90.000 6.000 -ZND N ZN N2 90.000 6.000 -ZND N ZN N3 180.000 6.000 -ZND N2 ZN N3 90.000 6.000 +ZND ZN N2 C9 127.1845 5.0 +ZND ZN N2 C5 127.1845 5.0 +ZND ZN N C11 127.3755 5.0 +ZND ZN N C12 127.3755 5.0 +ZND ZN N3 C3 127.1845 5.0 +ZND ZN N3 C17 127.1845 5.0 +ZND ZN N1 C14 127.3755 5.0 +ZND ZN N1 C15 127.3755 5.0 +ZND C5 C4 C3 124.237 3.00 +ZND C5 C4 H1 117.882 3.00 +ZND C3 C4 H1 117.882 3.00 +ZND C6 C5 N2 109.126 1.50 +ZND C6 C5 C4 128.314 3.00 +ZND N2 C5 C4 122.560 3.00 +ZND C8 C6 C7 123.836 3.00 +ZND C8 C6 C5 108.602 3.00 +ZND C7 C6 C5 127.562 1.50 +ZND C14 N1 C15 105.249 3.00 +ZND C6 C7 H2 109.464 1.50 +ZND C6 C7 H3 109.464 1.50 +ZND C6 C7 H4 109.464 1.50 +ZND H2 C7 H3 109.322 1.87 +ZND H2 C7 H4 109.322 1.87 +ZND H3 C7 H4 109.322 1.87 +ZND C9 C8 C6 107.359 3.00 +ZND C9 C8 H5 127.148 1.50 +ZND C6 C8 H5 125.493 1.50 +ZND C9 N2 C5 105.631 3.00 +ZND C8 C9 C10 128.453 3.00 +ZND C8 C9 N2 109.282 2.03 +ZND C10 C9 N2 122.264 3.00 +ZND C9 C10 C11 124.237 3.00 +ZND C9 C10 H6 117.882 3.00 +ZND C11 C10 H6 117.882 3.00 +ZND C10 C11 C25 128.506 3.00 +ZND C10 C11 N 122.751 3.00 +ZND C25 C11 N 108.743 1.50 +ZND C24 C12 N 108.743 1.50 +ZND C24 C12 C13 128.506 3.00 +ZND N C12 C13 122.751 3.00 +ZND C3 N3 C17 105.631 3.00 +ZND C12 C13 C14 124.237 3.00 +ZND C12 C13 H7 117.882 3.00 +ZND C14 C13 H7 117.882 3.00 +ZND C13 C14 N1 122.751 3.00 +ZND C13 C14 C19 128.506 3.00 +ZND N1 C14 C19 108.743 1.50 +ZND N1 C15 C16 122.751 3.00 +ZND N1 C15 C18 108.743 1.50 +ZND C16 C15 C18 128.506 3.00 +ZND O3 C29 C28 117.968 3.00 +ZND O3 C29 O2 124.063 1.82 +ZND C28 C29 O2 117.968 3.00 +ZND C27 C28 C29 114.716 3.00 +ZND C27 C28 H9 108.790 1.50 +ZND C27 C28 H10 108.790 1.50 +ZND C29 C28 H9 108.586 1.50 +ZND C29 C28 H10 108.586 1.50 +ZND H9 C28 H10 107.505 1.50 +ZND C24 C27 C28 113.932 3.00 +ZND C24 C27 H11 109.001 1.50 +ZND C24 C27 H12 109.001 1.50 +ZND C28 C27 H11 108.631 1.50 +ZND C28 C27 H12 108.631 1.50 +ZND H11 C27 H12 107.419 2.31 +ZND C25 C24 C27 125.990 1.50 +ZND C25 C24 C12 108.632 3.00 +ZND C27 C24 C12 125.377 3.00 +ZND C26 C25 C11 126.624 1.50 +ZND C26 C25 C24 124.744 3.00 +ZND C11 C25 C24 108.632 3.00 +ZND C25 C26 H13 109.572 1.50 +ZND C25 C26 H14 109.572 1.50 +ZND C25 C26 H15 109.572 1.50 +ZND H13 C26 H14 109.322 1.87 +ZND H13 C26 H15 109.322 1.87 +ZND H14 C26 H15 109.322 1.87 +ZND C11 N C12 105.249 3.00 +ZND C14 C19 C20 125.377 3.00 +ZND C14 C19 C18 108.632 3.00 +ZND C20 C19 C18 125.990 1.50 +ZND C21 C20 C19 113.932 3.00 +ZND C21 C20 H16 108.631 1.50 +ZND C21 C20 H17 108.631 1.50 +ZND C19 C20 H16 109.001 1.50 +ZND C19 C20 H17 109.001 1.50 +ZND H16 C20 H17 107.419 2.31 +ZND C22 C21 C20 114.716 3.00 +ZND C22 C21 H18 108.586 1.50 +ZND C22 C21 H19 108.586 1.50 +ZND C20 C21 H18 108.790 1.50 +ZND C20 C21 H19 108.790 1.50 +ZND H18 C21 H19 107.505 1.50 +ZND O1 C22 O 124.063 1.82 +ZND O1 C22 C21 117.968 3.00 +ZND O C22 C21 117.968 3.00 +ZND C19 C18 C15 108.632 3.00 +ZND C19 C18 C23 124.744 3.00 +ZND C15 C18 C23 126.624 1.50 +ZND C18 C23 H21 109.572 1.50 +ZND C18 C23 H22 109.572 1.50 +ZND C18 C23 H23 109.572 1.50 +ZND H21 C23 H22 109.322 1.87 +ZND H21 C23 H23 109.322 1.87 +ZND H22 C23 H23 109.322 1.87 +ZND C17 C16 C15 124.237 3.00 +ZND C17 C16 H24 117.882 3.00 +ZND C15 C16 H24 117.882 3.00 +ZND N3 C17 C1 109.126 1.50 +ZND N3 C17 C16 122.560 3.00 +ZND C1 C17 C16 128.314 3.00 +ZND C4 C3 N3 122.264 3.00 +ZND C4 C3 C2 128.453 3.00 +ZND N3 C3 C2 109.282 2.03 +ZND C3 C2 C1 107.359 3.00 +ZND C3 C2 H25 127.148 1.50 +ZND C1 C2 H25 125.493 1.50 +ZND C2 C1 C17 108.602 3.00 +ZND C2 C1 C 123.836 3.00 +ZND C17 C1 C 127.562 1.50 +ZND C1 C H26 109.464 1.50 +ZND C1 C H27 109.464 1.50 +ZND C1 C H28 109.464 1.50 +ZND H26 C H27 109.322 1.87 +ZND H26 C H28 109.322 1.87 +ZND H27 C H28 109.322 1.87 +ZND N1 ZN N 88.06 3.41 +ZND N1 ZN N2 159.23 7.01 +ZND N1 ZN N3 88.06 3.41 +ZND N ZN N2 88.06 3.41 +ZND N ZN N3 159.23 7.01 +ZND N2 ZN N3 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -381,70 +388,66 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZND const_sp2_sp2_1 N C11 C25 C24 0.000 0.0 1 -ZND const_sp2_sp2_4 C10 C11 C25 C26 0.000 0.0 1 -ZND const_65 C25 C11 N C12 0.000 0.0 1 -ZND sp2_sp2_73 C24 C12 C13 C14 180.000 5.0 2 -ZND sp2_sp2_76 N C12 C13 H7 180.000 5.0 2 -ZND const_sp2_sp2_9 N C12 C24 C25 0.000 0.0 1 -ZND const_12 C13 C12 C24 C27 0.000 0.0 1 -ZND const_13 C24 C12 N C11 0.000 0.0 1 -ZND const_85 C1 C17 N3 C3 0.000 0.0 1 -ZND const_29 C2 C3 N3 C17 0.000 0.0 1 -ZND sp2_sp2_81 C12 C13 C14 C19 180.000 5.0 2 -ZND sp2_sp2_84 H7 C13 C14 N1 180.000 5.0 2 -ZND const_17 N1 C14 C19 C18 0.000 0.0 1 -ZND const_20 C13 C14 C19 C20 0.000 0.0 1 -ZND const_25 N1 C15 C18 C19 0.000 0.0 1 -ZND const_28 C16 C15 C18 C23 0.000 0.0 1 -ZND sp2_sp2_93 C18 C15 C16 C17 180.000 5.0 2 -ZND sp2_sp2_96 N1 C15 C16 H24 180.000 5.0 2 -ZND sp2_sp3_20 O3 C29 C28 C27 120.000 20.0 6 -ZND sp3_sp3_1 C24 C27 C28 C29 180.000 10.0 3 -ZND sp2_sp3_14 C25 C24 C27 C28 -90.000 20.0 6 -ZND sp2_sp2_69 C3 C4 C5 C6 180.000 5.0 2 -ZND sp2_sp2_72 H1 C4 C5 N2 180.000 5.0 2 -ZND sp2_sp2_77 C2 C3 C4 C5 180.000 5.0 2 -ZND sp2_sp2_80 N3 C3 C4 H1 180.000 5.0 2 -ZND const_sp2_sp2_5 C12 C24 C25 C11 0.000 0.0 1 -ZND const_sp2_sp2_8 C27 C24 C25 C26 0.000 0.0 1 -ZND sp2_sp3_1 C11 C25 C26 H13 150.000 20.0 6 -ZND sp2_sp3_32 C14 C19 C20 C21 -90.000 20.0 6 -ZND const_21 C15 C18 C19 C14 0.000 0.0 1 -ZND const_24 C23 C18 C19 C20 0.000 0.0 1 -ZND sp3_sp3_10 C19 C20 C21 C22 180.000 10.0 3 -ZND sp2_sp3_26 O1 C22 C21 C20 120.000 20.0 6 -ZND const_43 N2 C5 C6 C8 0.000 0.0 1 -ZND const_46 C4 C5 C6 C7 0.000 0.0 1 -ZND const_67 C6 C5 N2 C9 0.000 0.0 1 -ZND sp2_sp3_43 C19 C18 C23 H21 150.000 20.0 6 -ZND sp2_sp2_89 C15 C16 C17 C1 180.000 5.0 2 -ZND sp2_sp2_92 H24 C16 C17 N3 180.000 5.0 2 -ZND const_39 C2 C1 C17 N3 0.000 0.0 1 -ZND const_42 C C1 C17 C16 0.000 0.0 1 -ZND const_31 C1 C2 C3 N3 0.000 0.0 1 -ZND const_34 H25 C2 C3 C4 0.000 0.0 1 -ZND const_35 C17 C1 C2 C3 0.000 0.0 1 -ZND const_38 C C1 C2 H25 0.000 0.0 1 -ZND sp2_sp3_37 C2 C1 C H26 150.000 20.0 6 -ZND sp2_sp3_7 C8 C6 C7 H2 150.000 20.0 6 -ZND const_47 C5 C6 C8 C9 0.000 0.0 1 -ZND const_50 C7 C6 C8 H5 0.000 0.0 1 -ZND const_15 C19 C14 N1 C15 0.000 0.0 1 -ZND const_87 C18 C15 N1 C14 0.000 0.0 1 -ZND const_51 C6 C8 C9 N2 0.000 0.0 1 -ZND const_54 H5 C8 C9 C10 0.000 0.0 1 -ZND const_55 C8 C9 N2 C5 0.000 0.0 1 -ZND sp2_sp2_57 C11 C10 C9 C8 180.000 5.0 2 -ZND sp2_sp2_60 H6 C10 C9 N2 180.000 5.0 2 -ZND sp2_sp2_61 C9 C10 C11 C25 180.000 5.0 2 -ZND sp2_sp2_64 H6 C10 C11 N 180.000 5.0 2 +ZND const_0 C10 C11 C25 C26 0.000 0.0 1 +ZND const_1 C10 C11 N C12 180.000 0.0 1 +ZND sp2_sp2_1 C24 C12 C13 C14 180.000 5.0 2 +ZND const_2 C13 C12 C24 C27 0.000 0.0 1 +ZND const_3 C13 C12 N C11 180.000 0.0 1 +ZND const_4 C16 C17 N3 C3 180.000 0.0 1 +ZND const_5 C4 C3 N3 C17 180.000 0.0 1 +ZND sp2_sp2_2 C12 C13 C14 N1 0.000 5.0 2 +ZND const_6 C13 C14 C19 C20 0.000 0.0 1 +ZND const_7 C16 C15 C18 C23 0.000 0.0 1 +ZND sp2_sp2_3 N1 C15 C16 C17 0.000 5.0 2 +ZND sp2_sp3_1 O3 C29 C28 C27 120.000 20.0 6 +ZND sp3_sp3_1 C24 C27 C28 C29 180.000 10.0 3 +ZND sp2_sp3_2 C25 C24 C27 C28 -90.000 20.0 6 +ZND sp2_sp2_4 C3 C4 C5 C6 180.000 5.0 2 +ZND sp2_sp2_5 N3 C3 C4 C5 0.000 5.0 2 +ZND const_8 C27 C24 C25 C26 0.000 0.0 1 +ZND sp2_sp3_3 C11 C25 C26 H13 150.000 20.0 6 +ZND sp2_sp3_4 C14 C19 C20 C21 -90.000 20.0 6 +ZND const_9 C23 C18 C19 C20 0.000 0.0 1 +ZND sp3_sp3_2 C19 C20 C21 C22 180.000 10.0 3 +ZND sp2_sp3_5 O1 C22 C21 C20 120.000 20.0 6 +ZND const_10 C4 C5 C6 C7 0.000 0.0 1 +ZND const_11 C4 C5 N2 C9 180.000 0.0 1 +ZND sp2_sp3_6 C19 C18 C23 H21 150.000 20.0 6 +ZND sp2_sp2_6 C15 C16 C17 N3 0.000 5.0 2 +ZND const_12 C C1 C17 C16 0.000 0.0 1 +ZND const_13 C1 C2 C3 C4 180.000 0.0 1 +ZND const_14 C C1 C2 C3 180.000 0.0 1 +ZND sp2_sp3_7 C2 C1 C H26 150.000 20.0 6 +ZND sp2_sp3_8 C8 C6 C7 H2 150.000 20.0 6 +ZND const_15 C7 C6 C8 C9 180.000 0.0 1 +ZND const_16 C13 C14 N1 C15 180.000 0.0 1 +ZND const_17 C16 C15 N1 C14 180.000 0.0 1 +ZND const_18 C6 C8 C9 C10 180.000 0.0 1 +ZND const_19 C10 C9 N2 C5 180.000 0.0 1 +ZND sp2_sp2_7 C11 C10 C9 C8 180.000 5.0 2 +ZND sp2_sp2_8 C9 C10 C11 C25 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ZND plan-11 ZN 0.060 +ZND plan-11 N2 0.060 +ZND plan-11 C9 0.060 +ZND plan-11 C5 0.060 +ZND plan-12 ZN 0.060 +ZND plan-12 N 0.060 +ZND plan-12 C11 0.060 +ZND plan-12 C12 0.060 +ZND plan-13 ZN 0.060 +ZND plan-13 N3 0.060 +ZND plan-13 C3 0.060 +ZND plan-13 C17 0.060 +ZND plan-14 ZN 0.060 +ZND plan-14 N1 0.060 +ZND plan-14 C14 0.060 +ZND plan-14 C15 0.060 ZND plan-1 C10 0.020 ZND plan-1 C11 0.020 ZND plan-1 C12 0.020 @@ -537,14 +540,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZND acedrg 289 "dictionary generator" -ZND acedrg_database 12 "data source" -ZND rdkit 2019.09.1 "Chemoinformatics tool" -ZND servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZND servalcat 0.4.62 'optimization tool' +ZND acedrg 311 'dictionary generator' +ZND 'acedrg_database' 12 'data source' +ZND rdkit 2019.09.1 'Chemoinformatics tool' +ZND servalcat 0.4.93 'optimization tool' +ZND metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZNH.cif b/z/ZNH.cif index 2574e7ef9f..5faa01d112 100644 --- a/z/ZNH.cif +++ b/z/ZNH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZNH ZNH "PROTOPORPHYRIN IX CONTAINING ZN" NON-POLYMER 72 42 . data_comp_ZNH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,79 +20,79 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZNH ZN ZN ZN ZN 2.00 29.305 23.347 0.269 -ZNH CHA CHA C C1 0 30.766 23.533 -2.809 -ZNH CHB CHB C C1 0 31.221 20.622 1.002 -ZNH CHC CHC C C1 0 27.833 23.163 3.345 -ZNH CHD CHD C C1 0 27.462 26.148 -0.455 -ZNH NA NA N NRD5 -1 30.786 22.244 -0.747 -ZNH C1A C1A C CR5 0 31.218 22.468 -2.013 -ZNH C2A C2A C CR5 0 32.143 21.496 -2.349 -ZNH C3A C3A C CR5 0 32.271 20.668 -1.269 -ZNH C4A C4A C CR5 0 31.428 21.137 -0.288 -ZNH CMA CMA C CH3 0 33.172 19.461 -1.199 -ZNH CAA CAA C CH2 0 32.865 21.369 -3.668 -ZNH CBA CBA C CH2 0 32.109 20.561 -4.719 -ZNH CGA CGA C C 0 32.789 20.508 -6.084 -ZNH O1A O1A O O 0 32.397 21.302 -6.965 -ZNH O2A O2A O OC -1 33.704 19.674 -6.251 -ZNH NB NB N NRD5 0 29.469 22.032 1.906 -ZNH C1B C1B C CR5 0 30.431 21.093 2.064 -ZNH C2B C2B C CR5 0 30.528 20.737 3.409 -ZNH C3B C3B C CR5 0 29.556 21.492 4.120 -ZNH C4B C4B C CR5 0 28.882 22.231 3.149 -ZNH CMB CMB C CH3 0 31.487 19.740 4.001 -ZNH CAB CAB C C1 0 29.189 21.461 5.562 -ZNH CBB CBB C C2 0 29.880 21.275 6.665 -ZNH NC NC N NRD5 -1 27.876 24.497 1.312 -ZNH C1C C1C C CR5 0 27.365 24.212 2.535 -ZNH C2C C2C C CR5 0 26.346 25.114 2.834 -ZNH C3C C3C C CR5 0 26.198 25.984 1.730 -ZNH C4C C4C C CR5 0 27.190 25.606 0.825 -ZNH CMC CMC C CH3 0 25.512 25.151 4.087 -ZNH CAC CAC C C1 0 25.232 27.114 1.689 -ZNH CBC CBC C C2 0 25.298 28.300 1.132 -ZNH ND ND N NRD5 0 29.138 24.646 -1.379 -ZNH C1D C1D C CR5 0 28.333 25.737 -1.478 -ZNH C2D C2D C CR5 0 28.524 26.327 -2.706 -ZNH C3D C3D C CR5 0 29.453 25.582 -3.378 -ZNH C4D C4D C CR5 0 29.828 24.545 -2.544 -ZNH CMD CMD C CH3 0 27.836 27.559 -3.238 -ZNH CAD CAD C CH2 0 29.982 25.846 -4.766 -ZNH CBD CBD C CH2 0 31.254 26.690 -4.795 -ZNH CGD CGD C C 0 31.970 26.709 -6.142 -ZNH O1D O1D O O 0 31.550 27.497 -7.017 -ZNH O2D O2D O OC -1 32.938 25.937 -6.303 -ZNH HHA HHA H H 0 31.160 23.576 -3.667 -ZNH HHB HHB H H 0 31.730 19.852 1.208 -ZNH HHC HHC H H 0 27.406 23.089 4.185 -ZNH HHD HHD H H 0 26.945 26.910 -0.661 -ZNH HMA1 HMA1 H H 0 33.299 19.188 -0.277 -ZNH HMA2 HMA2 H H 0 34.040 19.673 -1.578 -ZNH HMA3 HMA3 H H 0 32.774 18.728 -1.697 -ZNH HAA1 HAA1 H H 0 33.745 20.958 -3.529 -ZNH HAA2 HAA2 H H 0 33.040 22.265 -4.030 -ZNH HBA1 HBA1 H H 0 31.210 20.948 -4.831 -ZNH HBA2 HBA2 H H 0 31.996 19.640 -4.389 -ZNH HMB1 HMB1 H H 0 31.745 20.017 4.892 -ZNH HMB2 HMB2 H H 0 32.285 19.678 3.454 -ZNH HMB3 HMB3 H H 0 31.062 18.868 4.047 -ZNH HAB HAB H H 0 28.299 21.709 5.753 -ZNH HBB1 HBB1 H H 0 29.445 21.311 7.501 -ZNH HBB2 HBB2 H H 0 30.804 21.095 6.625 -ZNH HMC1 HMC1 H H 0 25.224 26.059 4.270 -ZNH HMC2 HMC2 H H 0 26.032 24.834 4.842 -ZNH HMC3 HMC3 H H 0 24.732 24.584 3.975 -ZNH HAC HAC H H 0 24.461 27.011 2.224 -ZNH HBC1 HBC1 H H 0 24.579 28.904 1.228 -ZNH HBC2 HBC2 H H 0 26.054 28.547 0.627 -ZNH HMD1 HMD1 H H 0 28.438 28.054 -3.816 -ZNH HMD2 HMD2 H H 0 27.571 28.136 -2.504 -ZNH HMD3 HMD3 H H 0 27.048 27.299 -3.742 -ZNH HAD1 HAD1 H H 0 29.295 26.296 -5.304 -ZNH HAD2 HAD2 H H 0 30.163 24.992 -5.214 -ZNH HBD1 HBD1 H H 0 31.877 26.346 -4.114 -ZNH HBD2 HBD2 H H 0 31.026 27.615 -4.547 +ZNH ZN ZN ZN ZN 2.00 29.157 23.174 0.191 +ZNH CHA CHA C C1 0 30.735 23.446 -2.836 +ZNH CHB CHB C C1 0 31.285 20.635 1.039 +ZNH CHC CHC C C1 0 27.944 23.228 3.395 +ZNH CHD CHD C C1 0 27.384 26.028 -0.520 +ZNH NA NA N NRD5 -1 30.788 22.203 -0.747 +ZNH C1A C1A C CR5 0 31.232 22.427 -2.009 +ZNH C2A C2A C CR5 0 32.223 21.510 -2.308 +ZNH C3A C3A C CR5 0 32.378 20.711 -1.210 +ZNH C4A C4A C CR5 0 31.486 21.146 -0.255 +ZNH CMA CMA C CH3 0 33.350 19.563 -1.096 +ZNH CAA CAA C CH2 0 32.976 21.404 -3.611 +ZNH CBA CBA C CH2 0 32.286 20.529 -4.654 +ZNH CGA CGA C C 0 33.166 20.139 -5.838 +ZNH O1A O1A O O 0 33.697 19.009 -5.828 +ZNH O2A O2A O OC -1 33.311 20.971 -6.759 +ZNH NB NB N NRD5 1 29.581 22.095 1.962 +ZNH C1B C1B C CR5 0 30.450 21.064 2.086 +ZNH C2B C2B C CR5 0 30.378 20.538 3.377 +ZNH C3B C3B C CR5 0 29.411 21.292 4.098 +ZNH C4B C4B C CR5 0 28.932 22.231 3.184 +ZNH CMB CMB C CH3 0 31.191 19.396 3.922 +ZNH CAB CAB C C1 0 28.921 21.155 5.505 +ZNH CBB CBB C C2 0 29.068 20.264 6.463 +ZNH NC NC N NRD5 -1 27.873 24.448 1.295 +ZNH C1C C1C C CR5 0 27.466 24.265 2.574 +ZNH C2C C2C C CR5 0 26.538 25.250 2.919 +ZNH C3C C3C C CR5 0 26.366 26.098 1.791 +ZNH C4C C4C C CR5 0 27.193 25.558 0.805 +ZNH CMC CMC C CH3 0 25.860 25.409 4.253 +ZNH CAC CAC C C1 0 25.484 27.291 1.594 +ZNH CBC CBC C C2 0 24.497 27.843 2.269 +ZNH ND ND N NRD5 1 29.091 24.547 -1.419 +ZNH C1D C1D C CR5 0 28.249 25.607 -1.543 +ZNH C2D C2D C CR5 0 28.404 26.163 -2.791 +ZNH C3D C3D C CR5 0 29.347 25.428 -3.453 +ZNH C4D C4D C CR5 0 29.768 24.434 -2.591 +ZNH CMD CMD C CH3 0 27.666 27.354 -3.350 +ZNH CAD CAD C CH2 0 29.846 25.664 -4.857 +ZNH CBD CBD C CH2 0 31.088 26.546 -4.937 +ZNH CGD CGD C C 0 31.420 27.049 -6.339 +ZNH O1D O1D O O 0 32.049 26.285 -7.101 +ZNH O2D O2D O OC -1 31.045 28.198 -6.653 +ZNH HHA HHA H H 0 31.110 23.467 -3.704 +ZNH HHB HHB H H 0 31.773 19.848 1.227 +ZNH HHC HHC H H 0 27.505 23.158 4.229 +ZNH HHD HHD H H 0 26.805 26.734 -0.767 +ZNH HMA1 HMA1 H H 0 33.495 19.337 -0.164 +ZNH HMA2 HMA2 H H 0 34.203 19.811 -1.486 +ZNH HMA3 HMA3 H H 0 32.995 18.789 -1.562 +ZNH HAA1 HAA1 H H 0 33.877 21.051 -3.449 +ZNH HAA2 HAA2 H H 0 33.101 22.302 -3.989 +ZNH HBA1 HBA1 H H 0 31.496 21.007 -4.995 +ZNH HBA2 HBA2 H H 0 31.968 19.706 -4.216 +ZNH HMB1 HMB1 H H 0 31.379 19.547 4.862 +ZNH HMB2 HMB2 H H 0 32.034 19.327 3.447 +ZNH HMB3 HMB3 H H 0 30.696 18.567 3.822 +ZNH HAB HAB H H 0 28.392 21.874 5.813 +ZNH HBB1 HBB1 H H 0 28.675 20.417 7.307 +ZNH HBB2 HBB2 H H 0 29.541 19.465 6.305 +ZNH HMC1 HMC1 H H 0 25.710 26.349 4.434 +ZNH HMC2 HMC2 H H 0 26.417 25.044 4.958 +ZNH HMC3 HMC3 H H 0 25.007 24.943 4.242 +ZNH HAC HAC H H 0 25.672 27.800 0.822 +ZNH HBC1 HBC1 H H 0 24.103 28.639 1.952 +ZNH HBC2 HBC2 H H 0 24.165 27.436 3.051 +ZNH HMD1 HMD1 H H 0 28.234 27.840 -3.969 +ZNH HMD2 HMD2 H H 0 27.410 27.954 -2.633 +ZNH HMD3 HMD3 H H 0 26.868 27.053 -3.816 +ZNH HAD1 HAD1 H H 0 29.136 26.072 -5.399 +ZNH HAD2 HAD2 H H 0 30.048 24.801 -5.280 +ZNH HBD1 HBD1 H H 0 31.860 26.038 -4.595 +ZNH HBD2 HBD2 H H 0 30.963 27.324 -4.346 loop_ _chem_comp_tree.comp_id @@ -270,10 +269,10 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZNH ZN NA SING n 2.08 0.05 2.08 0.05 -ZNH ZN NB SING n 2.08 0.05 2.08 0.05 -ZNH ZN NC SING n 2.08 0.05 2.08 0.05 -ZNH ZN ND SING n 2.08 0.05 2.08 0.05 +ZNH ZN NA SINGLE n 2.08 0.05 2.08 0.05 +ZNH ZN NB SINGLE n 2.08 0.05 2.08 0.05 +ZNH ZN NC SINGLE n 2.08 0.05 2.08 0.05 +ZNH ZN ND SINGLE n 2.08 0.05 2.08 0.05 ZNH CHA C1A DOUBLE n 1.393 0.0200 1.393 0.0200 ZNH CHA C4D SINGLE n 1.393 0.0200 1.393 0.0200 ZNH CHB C4A DOUBLE n 1.393 0.0200 1.393 0.0200 @@ -358,142 +357,150 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZNH C1A CHA C4D 124.237 3.00 -ZNH C1A CHA HHA 117.882 3.00 -ZNH C4D CHA HHA 117.882 3.00 -ZNH C4A CHB C1B 124.237 3.00 -ZNH C4A CHB HHB 117.882 3.00 -ZNH C1B CHB HHB 117.882 3.00 -ZNH C4B CHC C1C 124.237 3.00 -ZNH C4B CHC HHC 117.882 3.00 -ZNH C1C CHC HHC 117.882 3.00 -ZNH C4C CHD C1D 124.237 3.00 -ZNH C4C CHD HHD 117.882 3.00 -ZNH C1D CHD HHD 117.882 3.00 -ZNH C1A NA C4A 105.249 3.00 -ZNH CHA C1A NA 122.751 3.00 -ZNH CHA C1A C2A 128.506 3.00 -ZNH NA C1A C2A 108.743 1.50 -ZNH C1A C2A C3A 108.632 3.00 -ZNH C1A C2A CAA 125.377 3.00 -ZNH C3A C2A CAA 125.990 1.50 -ZNH C2A C3A C4A 108.632 3.00 -ZNH C2A C3A CMA 124.744 3.00 -ZNH C4A C3A CMA 126.624 1.50 -ZNH CHB C4A NA 122.751 3.00 -ZNH CHB C4A C3A 128.506 3.00 -ZNH NA C4A C3A 108.743 1.50 -ZNH C3A CMA HMA1 109.572 1.50 -ZNH C3A CMA HMA2 109.572 1.50 -ZNH C3A CMA HMA3 109.572 1.50 -ZNH HMA1 CMA HMA2 109.322 1.87 -ZNH HMA1 CMA HMA3 109.322 1.87 -ZNH HMA2 CMA HMA3 109.322 1.87 -ZNH C2A CAA CBA 113.932 3.00 -ZNH C2A CAA HAA1 109.001 1.50 -ZNH C2A CAA HAA2 109.001 1.50 -ZNH CBA CAA HAA1 108.631 1.50 -ZNH CBA CAA HAA2 108.631 1.50 -ZNH HAA1 CAA HAA2 107.419 2.31 -ZNH CAA CBA CGA 114.716 3.00 -ZNH CAA CBA HBA1 108.790 1.50 -ZNH CAA CBA HBA2 108.790 1.50 -ZNH CGA CBA HBA1 108.586 1.50 -ZNH CGA CBA HBA2 108.586 1.50 -ZNH HBA1 CBA HBA2 107.505 1.50 -ZNH CBA CGA O1A 117.968 3.00 -ZNH CBA CGA O2A 117.968 3.00 -ZNH O1A CGA O2A 124.063 1.82 -ZNH C1B NB C4B 105.796 3.00 -ZNH CHB C1B NB 122.477 3.00 -ZNH CHB C1B C2B 128.232 3.00 -ZNH NB C1B C2B 109.291 1.50 -ZNH C1B C2B C3B 108.186 3.00 -ZNH C1B C2B CMB 126.778 1.50 -ZNH C3B C2B CMB 125.036 3.00 -ZNH C2B C3B C4B 107.432 3.00 -ZNH C2B C3B CAB 125.770 3.00 -ZNH C4B C3B CAB 126.798 3.00 -ZNH CHC C4B NB 121.757 3.00 -ZNH CHC C4B C3B 128.949 3.00 -ZNH NB C4B C3B 109.294 2.29 -ZNH C2B CMB HMB1 109.572 1.50 -ZNH C2B CMB HMB2 109.572 1.50 -ZNH C2B CMB HMB3 109.572 1.50 -ZNH HMB1 CMB HMB2 109.322 1.87 -ZNH HMB1 CMB HMB3 109.322 1.87 -ZNH HMB2 CMB HMB3 109.322 1.87 -ZNH C3B CAB CBB 127.109 3.00 -ZNH C3B CAB HAB 116.019 1.61 -ZNH CBB CAB HAB 116.872 2.59 -ZNH CAB CBB HBB1 119.970 1.50 -ZNH CAB CBB HBB2 119.970 1.50 -ZNH HBB1 CBB HBB2 120.061 1.50 -ZNH C1C NC C4C 105.796 3.00 -ZNH CHC C1C NC 122.477 3.00 -ZNH CHC C1C C2C 128.232 3.00 -ZNH NC C1C C2C 109.291 1.50 -ZNH C1C C2C C3C 108.186 3.00 -ZNH C1C C2C CMC 126.778 1.50 -ZNH C3C C2C CMC 125.036 3.00 -ZNH C2C C3C C4C 107.432 3.00 -ZNH C2C C3C CAC 125.770 3.00 -ZNH C4C C3C CAC 126.798 3.00 -ZNH CHD C4C NC 121.757 3.00 -ZNH CHD C4C C3C 128.949 3.00 -ZNH NC C4C C3C 109.294 2.29 -ZNH C2C CMC HMC1 109.572 1.50 -ZNH C2C CMC HMC2 109.572 1.50 -ZNH C2C CMC HMC3 109.572 1.50 -ZNH HMC1 CMC HMC2 109.322 1.87 -ZNH HMC1 CMC HMC3 109.322 1.87 -ZNH HMC2 CMC HMC3 109.322 1.87 -ZNH C3C CAC CBC 127.109 3.00 -ZNH C3C CAC HAC 116.019 1.61 -ZNH CBC CAC HAC 116.872 2.59 -ZNH CAC CBC HBC1 119.970 1.50 -ZNH CAC CBC HBC2 119.970 1.50 -ZNH HBC1 CBC HBC2 120.061 1.50 -ZNH C1D ND C4D 105.249 3.00 -ZNH CHD C1D ND 122.751 3.00 -ZNH CHD C1D C2D 128.506 3.00 -ZNH ND C1D C2D 108.743 1.50 -ZNH C1D C2D C3D 108.632 3.00 -ZNH C1D C2D CMD 126.624 1.50 -ZNH C3D C2D CMD 124.744 3.00 -ZNH C2D C3D C4D 108.632 3.00 -ZNH C2D C3D CAD 125.990 1.50 -ZNH C4D C3D CAD 125.377 3.00 -ZNH CHA C4D ND 122.751 3.00 -ZNH CHA C4D C3D 128.506 3.00 -ZNH ND C4D C3D 108.743 1.50 -ZNH C2D CMD HMD1 109.572 1.50 -ZNH C2D CMD HMD2 109.572 1.50 -ZNH C2D CMD HMD3 109.572 1.50 -ZNH HMD1 CMD HMD2 109.322 1.87 -ZNH HMD1 CMD HMD3 109.322 1.87 -ZNH HMD2 CMD HMD3 109.322 1.87 -ZNH C3D CAD CBD 113.932 3.00 -ZNH C3D CAD HAD1 109.001 1.50 -ZNH C3D CAD HAD2 109.001 1.50 -ZNH CBD CAD HAD1 108.631 1.50 -ZNH CBD CAD HAD2 108.631 1.50 -ZNH HAD1 CAD HAD2 107.419 2.31 -ZNH CAD CBD CGD 114.716 3.00 -ZNH CAD CBD HBD1 108.790 1.50 -ZNH CAD CBD HBD2 108.790 1.50 -ZNH CGD CBD HBD1 108.586 1.50 -ZNH CGD CBD HBD2 108.586 1.50 -ZNH HBD1 CBD HBD2 107.505 1.50 -ZNH CBD CGD O1D 117.968 3.00 -ZNH CBD CGD O2D 117.968 3.00 -ZNH O1D CGD O2D 124.063 1.82 -ZNH NA ZN NB 90.0 5.0 -ZNH NA ZN NC 180.0 5.0 -ZNH NA ZN ND 90.0 5.0 -ZNH NB ZN NC 90.0 5.0 -ZNH NB ZN ND 180.0 5.0 -ZNH NC ZN ND 90.0 5.0 +ZNH ZN NA C1A 127.3755 5.0 +ZNH ZN NA C4A 127.3755 5.0 +ZNH ZN NB C1B 127.1020 5.0 +ZNH ZN NB C4B 127.1020 5.0 +ZNH ZN NC C1C 127.1020 5.0 +ZNH ZN NC C4C 127.1020 5.0 +ZNH ZN ND C1D 127.3755 5.0 +ZNH ZN ND C4D 127.3755 5.0 +ZNH C1A CHA C4D 124.237 3.00 +ZNH C1A CHA HHA 117.882 3.00 +ZNH C4D CHA HHA 117.882 3.00 +ZNH C4A CHB C1B 124.237 3.00 +ZNH C4A CHB HHB 117.882 3.00 +ZNH C1B CHB HHB 117.882 3.00 +ZNH C4B CHC C1C 124.237 3.00 +ZNH C4B CHC HHC 117.882 3.00 +ZNH C1C CHC HHC 117.882 3.00 +ZNH C4C CHD C1D 124.237 3.00 +ZNH C4C CHD HHD 117.882 3.00 +ZNH C1D CHD HHD 117.882 3.00 +ZNH C1A NA C4A 105.249 3.00 +ZNH CHA C1A NA 122.751 3.00 +ZNH CHA C1A C2A 128.506 3.00 +ZNH NA C1A C2A 108.743 1.50 +ZNH C1A C2A C3A 108.632 3.00 +ZNH C1A C2A CAA 125.377 3.00 +ZNH C3A C2A CAA 125.990 1.50 +ZNH C2A C3A C4A 108.632 3.00 +ZNH C2A C3A CMA 124.744 3.00 +ZNH C4A C3A CMA 126.624 1.50 +ZNH CHB C4A NA 122.751 3.00 +ZNH CHB C4A C3A 128.506 3.00 +ZNH NA C4A C3A 108.743 1.50 +ZNH C3A CMA HMA1 109.572 1.50 +ZNH C3A CMA HMA2 109.572 1.50 +ZNH C3A CMA HMA3 109.572 1.50 +ZNH HMA1 CMA HMA2 109.322 1.87 +ZNH HMA1 CMA HMA3 109.322 1.87 +ZNH HMA2 CMA HMA3 109.322 1.87 +ZNH C2A CAA CBA 113.932 3.00 +ZNH C2A CAA HAA1 109.001 1.50 +ZNH C2A CAA HAA2 109.001 1.50 +ZNH CBA CAA HAA1 108.631 1.50 +ZNH CBA CAA HAA2 108.631 1.50 +ZNH HAA1 CAA HAA2 107.419 2.31 +ZNH CAA CBA CGA 114.716 3.00 +ZNH CAA CBA HBA1 108.790 1.50 +ZNH CAA CBA HBA2 108.790 1.50 +ZNH CGA CBA HBA1 108.586 1.50 +ZNH CGA CBA HBA2 108.586 1.50 +ZNH HBA1 CBA HBA2 107.505 1.50 +ZNH CBA CGA O1A 117.968 3.00 +ZNH CBA CGA O2A 117.968 3.00 +ZNH O1A CGA O2A 124.063 1.82 +ZNH C1B NB C4B 105.796 3.00 +ZNH CHB C1B NB 122.477 3.00 +ZNH CHB C1B C2B 128.232 3.00 +ZNH NB C1B C2B 109.291 1.50 +ZNH C1B C2B C3B 108.186 3.00 +ZNH C1B C2B CMB 126.778 1.50 +ZNH C3B C2B CMB 125.036 3.00 +ZNH C2B C3B C4B 107.432 3.00 +ZNH C2B C3B CAB 125.770 3.00 +ZNH C4B C3B CAB 126.798 3.00 +ZNH CHC C4B NB 121.757 3.00 +ZNH CHC C4B C3B 128.949 3.00 +ZNH NB C4B C3B 109.294 2.29 +ZNH C2B CMB HMB1 109.572 1.50 +ZNH C2B CMB HMB2 109.572 1.50 +ZNH C2B CMB HMB3 109.572 1.50 +ZNH HMB1 CMB HMB2 109.322 1.87 +ZNH HMB1 CMB HMB3 109.322 1.87 +ZNH HMB2 CMB HMB3 109.322 1.87 +ZNH C3B CAB CBB 127.109 3.00 +ZNH C3B CAB HAB 116.019 1.61 +ZNH CBB CAB HAB 116.872 2.59 +ZNH CAB CBB HBB1 119.970 1.50 +ZNH CAB CBB HBB2 119.970 1.50 +ZNH HBB1 CBB HBB2 120.061 1.50 +ZNH C1C NC C4C 105.796 3.00 +ZNH CHC C1C NC 122.477 3.00 +ZNH CHC C1C C2C 128.232 3.00 +ZNH NC C1C C2C 109.291 1.50 +ZNH C1C C2C C3C 108.186 3.00 +ZNH C1C C2C CMC 126.778 1.50 +ZNH C3C C2C CMC 125.036 3.00 +ZNH C2C C3C C4C 107.432 3.00 +ZNH C2C C3C CAC 125.770 3.00 +ZNH C4C C3C CAC 126.798 3.00 +ZNH CHD C4C NC 121.757 3.00 +ZNH CHD C4C C3C 128.949 3.00 +ZNH NC C4C C3C 109.294 2.29 +ZNH C2C CMC HMC1 109.572 1.50 +ZNH C2C CMC HMC2 109.572 1.50 +ZNH C2C CMC HMC3 109.572 1.50 +ZNH HMC1 CMC HMC2 109.322 1.87 +ZNH HMC1 CMC HMC3 109.322 1.87 +ZNH HMC2 CMC HMC3 109.322 1.87 +ZNH C3C CAC CBC 127.109 3.00 +ZNH C3C CAC HAC 116.019 1.61 +ZNH CBC CAC HAC 116.872 2.59 +ZNH CAC CBC HBC1 119.970 1.50 +ZNH CAC CBC HBC2 119.970 1.50 +ZNH HBC1 CBC HBC2 120.061 1.50 +ZNH C1D ND C4D 105.249 3.00 +ZNH CHD C1D ND 122.751 3.00 +ZNH CHD C1D C2D 128.506 3.00 +ZNH ND C1D C2D 108.743 1.50 +ZNH C1D C2D C3D 108.632 3.00 +ZNH C1D C2D CMD 126.624 1.50 +ZNH C3D C2D CMD 124.744 3.00 +ZNH C2D C3D C4D 108.632 3.00 +ZNH C2D C3D CAD 125.990 1.50 +ZNH C4D C3D CAD 125.377 3.00 +ZNH CHA C4D ND 122.751 3.00 +ZNH CHA C4D C3D 128.506 3.00 +ZNH ND C4D C3D 108.743 1.50 +ZNH C2D CMD HMD1 109.572 1.50 +ZNH C2D CMD HMD2 109.572 1.50 +ZNH C2D CMD HMD3 109.572 1.50 +ZNH HMD1 CMD HMD2 109.322 1.87 +ZNH HMD1 CMD HMD3 109.322 1.87 +ZNH HMD2 CMD HMD3 109.322 1.87 +ZNH C3D CAD CBD 113.932 3.00 +ZNH C3D CAD HAD1 109.001 1.50 +ZNH C3D CAD HAD2 109.001 1.50 +ZNH CBD CAD HAD1 108.631 1.50 +ZNH CBD CAD HAD2 108.631 1.50 +ZNH HAD1 CAD HAD2 107.419 2.31 +ZNH CAD CBD CGD 114.716 3.00 +ZNH CAD CBD HBD1 108.790 1.50 +ZNH CAD CBD HBD2 108.790 1.50 +ZNH CGD CBD HBD1 108.586 1.50 +ZNH CGD CBD HBD2 108.586 1.50 +ZNH HBD1 CBD HBD2 107.505 1.50 +ZNH CBD CGD O1D 117.968 3.00 +ZNH CBD CGD O2D 117.968 3.00 +ZNH O1D CGD O2D 124.063 1.82 +ZNH NA ZN NB 88.06 3.41 +ZNH NA ZN NC 159.23 7.01 +ZNH NA ZN ND 88.06 3.41 +ZNH NB ZN NC 88.06 3.41 +ZNH NB ZN ND 159.23 7.01 +ZNH NC ZN ND 88.06 3.41 loop_ _chem_comp_tor.comp_id @@ -505,78 +512,70 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZNH sp2_sp2_61 C3D C4D CHA C1A 180.000 5.0 2 -ZNH sp2_sp2_64 ND C4D CHA HHA 180.000 5.0 2 -ZNH sp2_sp2_57 C2A C1A CHA C4D 180.000 5.0 2 -ZNH sp2_sp2_60 NA C1A CHA HHA 180.000 5.0 2 -ZNH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 -ZNH sp2_sp3_14 O1A CGA CBA CAA 120.000 20.0 6 -ZNH const_15 C2B C1B NB C4B 0.000 0.0 1 -ZNH const_91 C3B C4B NB C1B 0.000 0.0 1 -ZNH const_17 NB C1B C2B C3B 0.000 0.0 1 -ZNH const_20 CHB C1B C2B CMB 0.000 0.0 1 -ZNH const_21 C1B C2B C3B C4B 0.000 0.0 1 -ZNH const_24 CMB C2B C3B CAB 0.000 0.0 1 -ZNH sp2_sp3_19 C1B C2B CMB HMB1 150.000 20.0 6 -ZNH const_25 C2B C3B C4B NB 0.000 0.0 1 -ZNH const_28 CAB C3B C4B CHC 0.000 0.0 1 -ZNH sp2_sp2_93 C2B C3B CAB CBB 180.000 5.0 2 -ZNH sp2_sp2_96 C4B C3B CAB HAB 180.000 5.0 2 -ZNH sp2_sp2_69 C2B C1B CHB C4A 180.000 5.0 2 -ZNH sp2_sp2_72 NB C1B CHB HHB 180.000 5.0 2 -ZNH sp2_sp2_65 C3A C4A CHB C1B 180.000 5.0 2 -ZNH sp2_sp2_68 NA C4A CHB HHB 180.000 5.0 2 -ZNH sp2_sp2_97 C3B CAB CBB HBB1 180.000 5.0 2 -ZNH sp2_sp2_100 HAB CAB CBB HBB2 180.000 5.0 2 -ZNH const_29 C2C C1C NC C4C 0.000 0.0 1 -ZNH const_101 C3C C4C NC C1C 0.000 0.0 1 -ZNH const_31 NC C1C C2C C3C 0.000 0.0 1 -ZNH const_34 CHC C1C C2C CMC 0.000 0.0 1 -ZNH const_35 C1C C2C C3C C4C 0.000 0.0 1 -ZNH const_38 CMC C2C C3C CAC 0.000 0.0 1 -ZNH sp2_sp3_25 C1C C2C CMC HMC1 150.000 20.0 6 -ZNH const_39 C2C C3C C4C NC 0.000 0.0 1 -ZNH const_42 CAC C3C C4C CHD 0.000 0.0 1 -ZNH sp2_sp2_103 C2C C3C CAC CBC 180.000 5.0 2 -ZNH sp2_sp2_106 C4C C3C CAC HAC 180.000 5.0 2 -ZNH sp2_sp2_107 C3C CAC CBC HBC1 180.000 5.0 2 -ZNH sp2_sp2_110 HAC CAC CBC HBC2 180.000 5.0 2 -ZNH sp2_sp2_73 C3B C4B CHC C1C 180.000 5.0 2 -ZNH sp2_sp2_76 NB C4B CHC HHC 180.000 5.0 2 -ZNH sp2_sp2_77 C2C C1C CHC C4B 180.000 5.0 2 -ZNH sp2_sp2_80 NC C1C CHC HHC 180.000 5.0 2 -ZNH const_43 C2D C1D ND C4D 0.000 0.0 1 -ZNH const_111 C3D C4D ND C1D 0.000 0.0 1 -ZNH const_45 ND C1D C2D C3D 0.000 0.0 1 -ZNH const_48 CHD C1D C2D CMD 0.000 0.0 1 -ZNH const_49 C1D C2D C3D C4D 0.000 0.0 1 -ZNH const_52 CMD C2D C3D CAD 0.000 0.0 1 -ZNH sp2_sp3_31 C1D C2D CMD HMD1 150.000 20.0 6 -ZNH const_53 C2D C3D C4D ND 0.000 0.0 1 -ZNH const_56 CAD C3D C4D CHA 0.000 0.0 1 -ZNH sp2_sp3_38 C2D C3D CAD CBD -90.000 20.0 6 -ZNH sp3_sp3_10 C3D CAD CBD CGD 180.000 10.0 3 -ZNH sp2_sp3_44 O1D CGD CBD CAD 120.000 20.0 6 -ZNH sp2_sp2_81 C3C C4C CHD C1D 180.000 5.0 2 -ZNH sp2_sp2_84 NC C4C CHD HHD 180.000 5.0 2 -ZNH sp2_sp2_85 C2D C1D CHD C4C 180.000 5.0 2 -ZNH sp2_sp2_88 ND C1D CHD HHD 180.000 5.0 2 -ZNH const_sp2_sp2_1 C2A C1A NA C4A 0.000 0.0 1 -ZNH const_89 C3A C4A NA C1A 0.000 0.0 1 -ZNH const_sp2_sp2_3 NA C1A C2A C3A 0.000 0.0 1 -ZNH const_sp2_sp2_6 CHA C1A C2A CAA 0.000 0.0 1 -ZNH sp2_sp3_2 C1A C2A CAA CBA -90.000 20.0 6 -ZNH const_sp2_sp2_7 C1A C2A C3A C4A 0.000 0.0 1 -ZNH const_10 CAA C2A C3A CMA 0.000 0.0 1 -ZNH const_11 C2A C3A C4A NA 0.000 0.0 1 -ZNH const_14 CMA C3A C4A CHB 0.000 0.0 1 -ZNH sp2_sp3_7 C2A C3A CMA HMA1 150.000 20.0 6 +ZNH sp2_sp2_1 ND C4D CHA C1A 0.000 5.0 2 +ZNH sp2_sp2_2 NA C1A CHA C4D 0.000 5.0 2 +ZNH sp3_sp3_1 C2A CAA CBA CGA 180.000 10.0 3 +ZNH sp2_sp3_1 O1A CGA CBA CAA 120.000 20.0 6 +ZNH const_0 CHB C1B NB C4B 180.000 0.0 1 +ZNH const_1 CHC C4B NB C1B 180.000 0.0 1 +ZNH const_2 CHB C1B C2B CMB 0.000 0.0 1 +ZNH const_3 CMB C2B C3B CAB 0.000 0.0 1 +ZNH sp2_sp3_2 C1B C2B CMB HMB1 150.000 20.0 6 +ZNH const_4 CAB C3B C4B CHC 0.000 0.0 1 +ZNH sp2_sp2_3 C2B C3B CAB CBB 180.000 5.0 2 +ZNH sp2_sp2_4 NB C1B CHB C4A 0.000 5.0 2 +ZNH sp2_sp2_5 NA C4A CHB C1B 0.000 5.0 2 +ZNH sp2_sp2_6 C3B CAB CBB HBB1 180.000 5.0 2 +ZNH const_5 CHC C1C NC C4C 180.000 0.0 1 +ZNH const_6 CHD C4C NC C1C 180.000 0.0 1 +ZNH const_7 CHC C1C C2C CMC 0.000 0.0 1 +ZNH const_8 CMC C2C C3C CAC 0.000 0.0 1 +ZNH sp2_sp3_3 C1C C2C CMC HMC1 150.000 20.0 6 +ZNH const_9 CAC C3C C4C CHD 0.000 0.0 1 +ZNH sp2_sp2_7 C2C C3C CAC CBC 180.000 5.0 2 +ZNH sp2_sp2_8 C3C CAC CBC HBC1 180.000 5.0 2 +ZNH sp2_sp2_9 NB C4B CHC C1C 0.000 5.0 2 +ZNH sp2_sp2_10 NC C1C CHC C4B 0.000 5.0 2 +ZNH const_10 CHD C1D ND C4D 180.000 0.0 1 +ZNH const_11 CHA C4D ND C1D 180.000 0.0 1 +ZNH const_12 CHD C1D C2D CMD 0.000 0.0 1 +ZNH const_13 CMD C2D C3D CAD 0.000 0.0 1 +ZNH sp2_sp3_4 C1D C2D CMD HMD1 150.000 20.0 6 +ZNH const_14 CAD C3D C4D CHA 0.000 0.0 1 +ZNH sp2_sp3_5 C2D C3D CAD CBD -90.000 20.0 6 +ZNH sp3_sp3_2 C3D CAD CBD CGD 180.000 10.0 3 +ZNH sp2_sp3_6 O1D CGD CBD CAD 120.000 20.0 6 +ZNH sp2_sp2_11 NC C4C CHD C1D 0.000 5.0 2 +ZNH sp2_sp2_12 ND C1D CHD C4C 0.000 5.0 2 +ZNH const_15 CHA C1A NA C4A 180.000 0.0 1 +ZNH const_16 CHB C4A NA C1A 180.000 0.0 1 +ZNH const_17 CHA C1A C2A CAA 0.000 0.0 1 +ZNH sp2_sp3_7 C1A C2A CAA CBA -90.000 20.0 6 +ZNH const_18 CAA C2A C3A CMA 0.000 0.0 1 +ZNH const_19 CMA C3A C4A CHB 0.000 0.0 1 +ZNH sp2_sp3_8 C2A C3A CMA HMA1 150.000 20.0 6 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ZNH plan-15 ZN 0.060 +ZNH plan-15 NA 0.060 +ZNH plan-15 C1A 0.060 +ZNH plan-15 C4A 0.060 +ZNH plan-16 ZN 0.060 +ZNH plan-16 NB 0.060 +ZNH plan-16 C1B 0.060 +ZNH plan-16 C4B 0.060 +ZNH plan-17 ZN 0.060 +ZNH plan-17 NC 0.060 +ZNH plan-17 C1C 0.060 +ZNH plan-17 C4C 0.060 +ZNH plan-18 ZN 0.060 +ZNH plan-18 ND 0.060 +ZNH plan-18 C1D 0.060 +ZNH plan-18 C4D 0.060 ZNH plan-1 C1B 0.020 ZNH plan-1 C2B 0.020 ZNH plan-1 C3B 0.020 @@ -685,14 +684,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZNH acedrg 290 "dictionary generator" -ZNH acedrg_database 12 "data source" -ZNH rdkit 2019.09.1 "Chemoinformatics tool" -ZNH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZNH servalcat 0.4.62 'optimization tool' +ZNH acedrg 311 'dictionary generator' +ZNH 'acedrg_database' 12 'data source' +ZNH rdkit 2019.09.1 'Chemoinformatics tool' +ZNH servalcat 0.4.93 'optimization tool' +ZNH metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZQ2.cif b/z/ZQ2.cif index b2018b2dc0..d67b665381 100644 --- a/z/ZQ2.cif +++ b/z/ZQ2.cif @@ -7,10 +7,9 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZQ2 ZQ2 "[Ru2(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)" NON-POLYMER 35 19 . +ZQ2 ZQ2 "[Ru2(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)" NON-POLYMER 34 19 . data_comp_ZQ2 - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,43 +20,42 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZQ2 RU1 RU1 RU RU 2.00 -23.335 -3.895 7.772 -ZQ2 RU2 RU2 RU RU 2.00 -24.668 -2.676 6.911 -ZQ2 C11 C11 C CR16 0 -29.861 -1.779 8.386 -ZQ2 C12 C12 C CR16 0 -29.832 -3.151 8.490 -ZQ2 C13 C13 C CR16 0 -28.693 -3.856 8.149 -ZQ2 O6 O6 O OC -1 -23.086 -1.358 6.338 -ZQ2 O5 O5 O OC -1 -22.174 -2.276 8.216 -ZQ2 N1 N1 N N -1 -24.665 -5.552 7.624 -ZQ2 N2 N2 N N -1 -26.391 -3.856 7.355 -ZQ2 C2 C2 C CR6 0 -24.204 -6.751 8.165 -ZQ2 C3 C3 C CR16 0 -25.069 -7.758 8.619 -ZQ2 C4 C4 C CR16 0 -24.559 -8.929 9.147 -ZQ2 C7 C7 C CR16 0 -22.828 -6.970 8.243 -ZQ2 C18 C18 C CH1 0 -21.873 -1.553 7.042 -ZQ2 C1 C1 C CH2 0 -25.546 -4.584 8.320 -ZQ2 C6 C6 C CR16 0 -22.339 -8.151 8.771 -ZQ2 C5 C5 C CR16 0 -23.200 -9.126 9.221 -ZQ2 C8 C8 C CR6 0 -27.552 -3.178 7.704 -ZQ2 C10 C10 C CR16 0 -28.748 -1.101 7.944 -ZQ2 C9 C9 C CR16 0 -27.597 -1.787 7.602 -ZQ2 C19 C19 C CH3 0 -20.853 -2.220 6.230 -ZQ2 H1 H1 H H 0 -30.642 -1.303 8.618 -ZQ2 H2 H2 H H 0 -30.595 -3.616 8.792 -ZQ2 H3 H3 H H 0 -28.678 -4.795 8.225 -ZQ2 H4 H4 H H 0 -26.001 -7.628 8.575 -ZQ2 H5 H5 H H 0 -25.149 -9.597 9.455 -ZQ2 H6 H6 H H 0 -22.232 -6.307 7.939 -ZQ2 H7 H7 H H 0 -21.528 -0.682 7.302 -ZQ2 H8 H8 H H 0 -26.118 -5.062 8.956 -ZQ2 H16 H16 H H 0 -25.006 -3.946 8.831 -ZQ2 H9 H9 H H 0 -21.407 -8.287 8.823 -ZQ2 H10 H10 H H 0 -22.858 -9.930 9.580 -ZQ2 H11 H11 H H 0 -28.767 -0.160 7.874 -ZQ2 H12 H12 H H 0 -26.839 -1.316 7.300 -ZQ2 H13 H13 H H 0 -20.634 -1.662 5.466 -ZQ2 H14 H14 H H 0 -21.196 -3.074 5.921 -ZQ2 H15 H15 H H 0 -20.057 -2.364 6.767 +ZQ2 RU2 RU2 RU RU 1.00 -24.742 -2.795 6.906 +ZQ2 RU1 RU1 RU RU 2.00 -22.965 -4.090 8.246 +ZQ2 C11 C11 C CR16 0 -30.020 -2.279 8.024 +ZQ2 C12 C12 C CR16 0 -29.675 -2.991 9.149 +ZQ2 C13 C13 C CR16 0 -28.375 -3.422 9.338 +ZQ2 O6 O6 O O 0 -23.178 -1.386 7.378 +ZQ2 O5 O5 O OC -1 -21.501 -2.820 7.501 +ZQ2 N1 N1 N N -1 -24.232 -5.117 8.851 +ZQ2 N2 N2 N N -1 -26.034 -3.517 8.446 +ZQ2 C2 C2 C CR6 0 -24.163 -6.497 8.579 +ZQ2 C3 C3 C CR16 0 -25.196 -7.430 8.802 +ZQ2 C4 C4 C CR16 0 -25.012 -8.765 8.489 +ZQ2 C7 C7 C CR16 0 -22.964 -6.964 8.026 +ZQ2 C18 C18 C C 0 -22.063 -1.818 7.005 +ZQ2 C1 C1 C CH2 0 -25.306 -4.302 9.473 +ZQ2 C6 C6 C CR16 0 -22.806 -8.304 7.723 +ZQ2 C5 C5 C CR16 0 -23.824 -9.200 7.952 +ZQ2 C8 C8 C CR6 0 -27.385 -3.139 8.375 +ZQ2 C10 C10 C CR16 0 -29.067 -1.992 7.075 +ZQ2 C9 C9 C CR16 0 -27.760 -2.412 7.240 +ZQ2 C19 C19 C CH3 0 -21.349 -1.092 5.899 +ZQ2 H1 H1 H H 0 -30.910 -1.988 7.903 +ZQ2 H2 H2 H H 0 -30.329 -3.187 9.800 +ZQ2 H3 H3 H H 0 -28.153 -3.909 10.112 +ZQ2 H4 H4 H H 0 -26.015 -7.147 9.170 +ZQ2 H5 H5 H H 0 -25.710 -9.379 8.646 +ZQ2 H6 H6 H H 0 -22.259 -6.363 7.866 +ZQ2 H8 H8 H H 0 -25.932 -4.887 9.948 +ZQ2 H16 H16 H H 0 -24.909 -3.690 10.129 +ZQ2 H9 H9 H H 0 -21.991 -8.604 7.354 +ZQ2 H10 H10 H H 0 -23.707 -10.113 7.741 +ZQ2 H11 H11 H H 0 -29.305 -1.504 6.304 +ZQ2 H12 H12 H H 0 -27.116 -2.210 6.583 +ZQ2 H13 H13 H H 0 -21.880 -0.337 5.606 +ZQ2 H14 H14 H H 0 -21.209 -1.694 5.152 +ZQ2 H15 H15 H H 0 -20.491 -0.775 6.218 loop_ _chem_comp_acedrg.comp_id @@ -66,29 +64,28 @@ _chem_comp_acedrg.atom_type ZQ2 C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} ZQ2 C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} ZQ2 C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} -ZQ2 O6 O(CCHO) -ZQ2 O5 O(CCHO) +ZQ2 O6 O(CCO) +ZQ2 O5 O(CCO) ZQ2 N1 N(C[6a]C[6a]2)(CHHN) ZQ2 N2 N(C[6a]C[6a]2)(CHHN) ZQ2 C2 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} ZQ2 C3 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} ZQ2 C4 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} ZQ2 C7 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} -ZQ2 C18 C(CH3)(H)(O)2 +ZQ2 C18 C(CH3)(O)2 ZQ2 C1 C(NC[6a])2(H)2 ZQ2 C6 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} ZQ2 C5 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} ZQ2 C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} ZQ2 C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} ZQ2 C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} -ZQ2 C19 C(CHOO)(H)3 +ZQ2 C19 C(COO)(H)3 ZQ2 H1 H(C[6a]C[6a]2) ZQ2 H2 H(C[6a]C[6a]2) ZQ2 H3 H(C[6a]C[6a]2) ZQ2 H4 H(C[6a]C[6a]2) ZQ2 H5 H(C[6a]C[6a]2) ZQ2 H6 H(C[6a]C[6a]2) -ZQ2 H7 H(CCOO) ZQ2 H8 H(CHNN) ZQ2 H16 H(CHNN) ZQ2 H9 H(C[6a]C[6a]2) @@ -109,17 +106,15 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZQ2 O6 RU2 SING n 2.09 0.1 2.09 0.1 -ZQ2 O5 RU1 SING n 2.09 0.1 2.09 0.1 -ZQ2 RU2 RU1 SING n 2.0 0.01 2.0 0.01 -ZQ2 RU2 RU1 SING n 2.0 0.01 2.0 0.01 -ZQ2 RU2 N2 SING n 2.09 0.09 2.09 0.09 -ZQ2 RU1 N1 SING n 2.09 0.09 2.09 0.09 -ZQ2 C18 C19 SINGLE n 1.467 0.0200 1.467 0.0200 +ZQ2 O6 RU2 SINGLE n 2.14 0.08 2.14 0.08 +ZQ2 O5 RU1 SINGLE n 2.1 0.1 2.1 0.1 +ZQ2 RU2 N2 SINGLE n 2.1 0.1 2.1 0.1 +ZQ2 RU1 N1 SINGLE n 1.74 0.04 1.74 0.04 +ZQ2 C18 C19 SINGLE n 1.502 0.0200 1.502 0.0200 ZQ2 C10 C9 SINGLE y 1.383 0.0107 1.383 0.0107 ZQ2 C11 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 -ZQ2 O6 C18 SINGLE n 1.416 0.0200 1.416 0.0200 -ZQ2 O5 C18 SINGLE n 1.416 0.0200 1.416 0.0200 +ZQ2 O6 C18 DOUBLE n 1.251 0.0200 1.251 0.0200 +ZQ2 O5 C18 SINGLE n 1.251 0.0200 1.251 0.0200 ZQ2 C8 C9 DOUBLE y 1.396 0.0192 1.396 0.0192 ZQ2 C6 C5 DOUBLE y 1.377 0.0146 1.377 0.0146 ZQ2 C4 C5 SINGLE y 1.376 0.0151 1.376 0.0151 @@ -140,16 +135,15 @@ ZQ2 C13 H3 SINGLE n 1.085 0.0150 0.942 0.0189 ZQ2 C3 H4 SINGLE n 1.085 0.0150 0.942 0.0189 ZQ2 C4 H5 SINGLE n 1.085 0.0150 0.943 0.0195 ZQ2 C7 H6 SINGLE n 1.085 0.0150 0.942 0.0189 -ZQ2 C18 H7 SINGLE n 1.092 0.0100 0.973 0.0153 ZQ2 C1 H8 SINGLE n 1.092 0.0100 0.981 0.0173 ZQ2 C1 H16 SINGLE n 1.092 0.0100 0.981 0.0173 ZQ2 C6 H9 SINGLE n 1.085 0.0150 0.943 0.0195 ZQ2 C5 H10 SINGLE n 1.085 0.0150 0.944 0.0170 ZQ2 C10 H11 SINGLE n 1.085 0.0150 0.943 0.0195 ZQ2 C9 H12 SINGLE n 1.085 0.0150 0.942 0.0189 -ZQ2 C19 H13 SINGLE n 1.092 0.0100 0.971 0.0142 -ZQ2 C19 H14 SINGLE n 1.092 0.0100 0.971 0.0142 -ZQ2 C19 H15 SINGLE n 1.092 0.0100 0.971 0.0142 +ZQ2 C19 H13 SINGLE n 1.092 0.0100 0.969 0.0158 +ZQ2 C19 H14 SINGLE n 1.092 0.0100 0.969 0.0158 +ZQ2 C19 H15 SINGLE n 1.092 0.0100 0.969 0.0158 loop_ _chem_comp_angle.comp_id @@ -158,66 +152,67 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZQ2 RU2 O6 C18 109.47 5.0 -ZQ2 RU1 O5 C18 109.47 5.0 -ZQ2 C10 C11 C12 119.822 1.50 -ZQ2 C10 C11 H1 120.089 1.50 -ZQ2 C12 C11 H1 120.089 1.50 -ZQ2 C11 C12 C13 120.425 1.50 -ZQ2 C11 C12 H2 119.939 1.50 -ZQ2 C13 C12 H2 119.636 1.50 -ZQ2 C8 C13 C12 120.173 1.50 -ZQ2 C8 C13 H3 119.759 1.50 -ZQ2 C12 C13 H3 120.071 1.50 -ZQ2 C2 N1 C1 121.881 3.00 -ZQ2 C8 N2 C1 121.881 3.00 -ZQ2 C7 C2 C3 118.975 1.62 -ZQ2 C7 C2 N1 120.513 3.00 -ZQ2 C3 C2 N1 120.513 3.00 -ZQ2 C4 C3 C2 120.173 1.50 -ZQ2 C4 C3 H4 120.071 1.50 -ZQ2 C2 C3 H4 119.759 1.50 -ZQ2 C5 C4 C3 120.425 1.50 -ZQ2 C5 C4 H5 119.939 1.50 -ZQ2 C3 C4 H5 119.636 1.50 -ZQ2 C6 C7 C2 120.173 1.50 -ZQ2 C6 C7 H6 120.071 1.50 -ZQ2 C2 C7 H6 119.759 1.50 -ZQ2 C19 C18 O6 113.213 3.00 -ZQ2 C19 C18 O5 113.213 3.00 -ZQ2 C19 C18 H7 109.125 3.00 -ZQ2 O6 C18 O5 107.236 3.00 -ZQ2 O6 C18 H7 109.287 3.00 -ZQ2 O5 C18 H7 109.287 3.00 -ZQ2 N2 C1 N1 111.808 3.00 -ZQ2 N2 C1 H8 109.454 1.50 -ZQ2 N2 C1 H16 109.454 1.50 -ZQ2 N1 C1 H8 109.454 1.50 -ZQ2 N1 C1 H16 109.454 1.50 -ZQ2 H8 C1 H16 108.281 2.24 -ZQ2 C5 C6 C7 120.425 1.50 -ZQ2 C5 C6 H9 119.939 1.50 -ZQ2 C7 C6 H9 119.636 1.50 -ZQ2 C6 C5 C4 119.822 1.50 -ZQ2 C6 C5 H10 120.089 1.50 -ZQ2 C4 C5 H10 120.089 1.50 -ZQ2 C9 C8 N2 120.513 3.00 -ZQ2 C9 C8 C13 118.975 1.62 -ZQ2 N2 C8 C13 120.513 3.00 -ZQ2 C9 C10 C11 120.425 1.50 -ZQ2 C9 C10 H11 119.636 1.50 -ZQ2 C11 C10 H11 119.939 1.50 -ZQ2 C10 C9 C8 120.173 1.50 -ZQ2 C10 C9 H12 120.071 1.50 -ZQ2 C8 C9 H12 119.759 1.50 -ZQ2 C18 C19 H13 109.125 3.00 -ZQ2 C18 C19 H14 109.125 3.00 -ZQ2 C18 C19 H15 109.125 3.00 -ZQ2 H13 C19 H14 109.512 1.50 -ZQ2 H13 C19 H15 109.512 1.50 -ZQ2 H14 C19 H15 109.512 1.50 -ZQ2 O5 RU1 N1 180.0 5.0 -ZQ2 N2 RU2 O6 180.0 5.0 +ZQ2 RU2 O6 C18 109.47 5.0 +ZQ2 RU2 N2 C8 119.0595 5.0 +ZQ2 RU2 N2 C1 119.0595 5.0 +ZQ2 RU1 O5 C18 109.47 5.0 +ZQ2 RU1 N1 C2 119.0595 5.0 +ZQ2 RU1 N1 C1 119.0595 5.0 +ZQ2 C10 C11 C12 119.822 1.50 +ZQ2 C10 C11 H1 120.089 1.50 +ZQ2 C12 C11 H1 120.089 1.50 +ZQ2 C11 C12 C13 120.425 1.50 +ZQ2 C11 C12 H2 119.939 1.50 +ZQ2 C13 C12 H2 119.636 1.50 +ZQ2 C8 C13 C12 120.173 1.50 +ZQ2 C8 C13 H3 119.759 1.50 +ZQ2 C12 C13 H3 120.071 1.50 +ZQ2 C2 N1 C1 121.881 3.00 +ZQ2 C8 N2 C1 121.881 3.00 +ZQ2 C7 C2 C3 118.975 1.62 +ZQ2 C7 C2 N1 120.513 3.00 +ZQ2 C3 C2 N1 120.513 3.00 +ZQ2 C4 C3 C2 120.173 1.50 +ZQ2 C4 C3 H4 120.071 1.50 +ZQ2 C2 C3 H4 119.759 1.50 +ZQ2 C5 C4 C3 120.425 1.50 +ZQ2 C5 C4 H5 119.939 1.50 +ZQ2 C3 C4 H5 119.636 1.50 +ZQ2 C6 C7 C2 120.173 1.50 +ZQ2 C6 C7 H6 120.071 1.50 +ZQ2 C2 C7 H6 119.759 1.50 +ZQ2 C19 C18 O6 117.966 3.00 +ZQ2 C19 C18 O5 117.966 3.00 +ZQ2 O6 C18 O5 124.069 3.00 +ZQ2 N2 C1 N1 111.808 3.00 +ZQ2 N2 C1 H8 109.454 1.50 +ZQ2 N2 C1 H16 109.454 1.50 +ZQ2 N1 C1 H8 109.454 1.50 +ZQ2 N1 C1 H16 109.454 1.50 +ZQ2 H8 C1 H16 108.281 2.24 +ZQ2 C5 C6 C7 120.425 1.50 +ZQ2 C5 C6 H9 119.939 1.50 +ZQ2 C7 C6 H9 119.636 1.50 +ZQ2 C6 C5 C4 119.822 1.50 +ZQ2 C6 C5 H10 120.089 1.50 +ZQ2 C4 C5 H10 120.089 1.50 +ZQ2 C9 C8 N2 120.513 3.00 +ZQ2 C9 C8 C13 118.975 1.62 +ZQ2 N2 C8 C13 120.513 3.00 +ZQ2 C9 C10 C11 120.425 1.50 +ZQ2 C9 C10 H11 119.636 1.50 +ZQ2 C11 C10 H11 119.939 1.50 +ZQ2 C10 C9 C8 120.173 1.50 +ZQ2 C10 C9 H12 120.071 1.50 +ZQ2 C8 C9 H12 119.759 1.50 +ZQ2 C18 C19 H13 109.683 1.50 +ZQ2 C18 C19 H14 109.683 1.50 +ZQ2 C18 C19 H15 109.683 1.50 +ZQ2 H13 C19 H14 109.386 2.29 +ZQ2 H13 C19 H15 109.386 2.29 +ZQ2 H14 C19 H15 109.386 2.29 +ZQ2 O5 RU1 N1 180.0 5.0 +ZQ2 N2 RU2 O6 120.0 5.0 loop_ _chem_comp_tor.comp_id @@ -229,51 +224,37 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZQ2 const_41 C10 C11 C12 C13 0.000 0.0 1 -ZQ2 const_44 H1 C11 C12 H2 0.000 0.0 1 -ZQ2 const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -ZQ2 const_sp2_sp2_4 H11 C10 C11 H1 0.000 0.0 1 -ZQ2 const_25 C5 C6 C7 C2 0.000 0.0 1 -ZQ2 const_28 H9 C6 C7 H6 0.000 0.0 1 -ZQ2 sp3_sp3_4 O6 C18 C19 H13 60.000 10.0 3 -ZQ2 const_29 C4 C5 C6 C7 0.000 0.0 1 -ZQ2 const_32 H10 C5 C6 H9 0.000 0.0 1 -ZQ2 const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 -ZQ2 const_12 N2 C8 C9 H12 0.000 0.0 1 -ZQ2 const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -ZQ2 const_sp2_sp2_8 H11 C10 C9 H12 0.000 0.0 1 -ZQ2 const_17 C11 C12 C13 C8 0.000 0.0 1 -ZQ2 const_20 H2 C12 C13 H3 0.000 0.0 1 -ZQ2 const_13 C12 C13 C8 C9 0.000 0.0 1 -ZQ2 const_16 H3 C13 C8 N2 0.000 0.0 1 -ZQ2 sp2_sp3_5 C2 N1 C1 N2 120.000 20.0 6 -ZQ2 sp2_sp2_51 C7 C2 N1 C1 180.000 5.0 2 -ZQ2 sp2_sp3_2 C8 N2 C1 N1 120.000 20.0 6 -ZQ2 sp2_sp2_45 C9 C8 N2 C1 180.000 5.0 2 -ZQ2 const_21 C3 C2 C7 C6 0.000 0.0 1 -ZQ2 const_24 N1 C2 C7 H6 0.000 0.0 1 -ZQ2 const_47 C7 C2 C3 C4 0.000 0.0 1 -ZQ2 const_50 N1 C2 C3 H4 0.000 0.0 1 -ZQ2 const_37 C2 C3 C4 C5 0.000 0.0 1 -ZQ2 const_40 H4 C3 C4 H5 0.000 0.0 1 -ZQ2 const_33 C3 C4 C5 C6 0.000 0.0 1 -ZQ2 const_36 H5 C4 C5 H10 0.000 0.0 1 - -loop_ -_chem_comp_chir.comp_id -_chem_comp_chir.id -_chem_comp_chir.atom_id_centre -_chem_comp_chir.atom_id_1 -_chem_comp_chir.atom_id_2 -_chem_comp_chir.atom_id_3 -_chem_comp_chir.volume_sign -ZQ2 chir_1 C18 O6 O5 C19 both +ZQ2 const_0 C10 C11 C12 C13 0.000 0.0 1 +ZQ2 const_1 C9 C10 C11 C12 0.000 0.0 1 +ZQ2 const_2 C5 C6 C7 C2 0.000 0.0 1 +ZQ2 sp2_sp3_1 O6 C18 C19 H13 0.000 20.0 6 +ZQ2 const_3 C4 C5 C6 C7 0.000 0.0 1 +ZQ2 const_4 N2 C8 C9 C10 180.000 0.0 1 +ZQ2 const_5 C11 C10 C9 C8 0.000 0.0 1 +ZQ2 const_6 C11 C12 C13 C8 0.000 0.0 1 +ZQ2 const_7 C12 C13 C8 N2 180.000 0.0 1 +ZQ2 sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 +ZQ2 sp2_sp2_1 C7 C2 N1 C1 180.000 5.0 2 +ZQ2 sp2_sp3_3 C8 N2 C1 N1 120.000 20.0 6 +ZQ2 sp2_sp2_2 C9 C8 N2 C1 180.000 5.0 2 +ZQ2 const_8 N1 C2 C7 C6 180.000 0.0 1 +ZQ2 const_9 N1 C2 C3 C4 180.000 0.0 1 +ZQ2 const_10 C2 C3 C4 C5 0.000 0.0 1 +ZQ2 const_11 C3 C4 C5 C6 0.000 0.0 1 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ZQ2 plan-4 RU2 0.060 +ZQ2 plan-4 N2 0.060 +ZQ2 plan-4 C8 0.060 +ZQ2 plan-4 C1 0.060 +ZQ2 plan-5 RU1 0.060 +ZQ2 plan-5 N1 0.060 +ZQ2 plan-5 C2 0.060 +ZQ2 plan-5 C1 0.060 ZQ2 plan-1 C10 0.020 ZQ2 plan-1 C11 0.020 ZQ2 plan-1 C12 0.020 @@ -298,6 +279,10 @@ ZQ2 plan-2 H5 0.020 ZQ2 plan-2 H6 0.020 ZQ2 plan-2 H9 0.020 ZQ2 plan-2 N1 0.020 +ZQ2 plan-3 C18 0.020 +ZQ2 plan-3 C19 0.020 +ZQ2 plan-3 O5 0.020 +ZQ2 plan-3 O6 0.020 loop_ _chem_comp_ring_atom.comp_id @@ -322,14 +307,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZQ2 acedrg 290 "dictionary generator" -ZQ2 acedrg_database 12 "data source" -ZQ2 rdkit 2019.09.1 "Chemoinformatics tool" -ZQ2 servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZQ2 servalcat 0.4.62 'optimization tool' +ZQ2 acedrg 311 'dictionary generator' +ZQ2 'acedrg_database' 12 'data source' +ZQ2 rdkit 2019.09.1 'Chemoinformatics tool' +ZQ2 servalcat 0.4.93 'optimization tool' +ZQ2 metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZRC.cif b/z/ZRC.cif index 81c0f8d7c8..7bd4ee163c 100644 --- a/z/ZRC.cif +++ b/z/ZRC.cif @@ -7,7 +7,7 @@ _chem_comp.group _chem_comp.number_atoms_all _chem_comp.number_atoms_nh _chem_comp.desc_level -ZRC ZRC "OXO ZIRCONIUM(IV) CLUSTER" NON-POLYMER 18 18 . +ZRC ZRC "OXO ZIRCONIUM(IV) CLUSTER" NON-POLYMER 16 16 . data_comp_ZRC loop_ @@ -20,27 +20,25 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZRC ZR1 ZR1 ZR ZR 13.00 11.711 35.580 -13.656 -ZRC ZR2 ZR2 ZR ZR 13.00 11.703 39.763 -15.414 -ZRC ZR3 ZR3 ZR ZR 13.00 10.679 35.484 -14.305 -ZRC OP1 OP1 O OP -1 11.580 37.741 -12.552 -ZRC O1A O1A O O -2 13.177 37.506 -13.444 -ZRC O1B O1B O O -2 13.177 37.506 -13.444 -ZRC OP2 OP2 O OP -1 10.415 39.816 -13.354 -ZRC O2A O2A O O -2 12.187 42.087 -15.933 -ZRC O2B O2B O O -2 11.909 42.086 -14.731 -ZRC OB2 OB2 O O -2 11.679 42.193 -15.408 -ZRC OP3 OP3 O OP -1 9.473 37.555 -13.906 -ZRC O3A O3A O O -2 8.439 35.714 -13.393 -ZRC O3B O3B O O -2 8.443 35.831 -13.420 -ZRC O12 O12 O O -2 12.523 37.556 -14.814 -ZRC O23 O23 O O -2 11.110 37.424 -15.703 -ZRC O31 O31 O O -2 9.963 35.309 -11.990 -ZRC O00 O00 O O -2 11.871 37.341 -15.323 -ZRC P P P P 0 10.211 38.381 -12.840 -ZRC OP4 OP4 O O 0 9.378 38.413 -11.548 -ZRC OB1 OB1 O O -2 12.595 33.468 -12.843 -ZRC OB3 OB3 O O -2 10.153 33.133 -14.623 +ZRC ZR1 ZR1 ZR ZR 11.00 13.779 51.102 -13.887 +ZRC ZR2 ZR2 ZR ZR 13.00 11.901 49.670 -16.469 +ZRC ZR3 ZR3 ZR ZR 11.00 10.691 50.873 -13.415 +ZRC OP1 OP1 O OP -1 13.179 52.715 -15.158 +ZRC O1A O1A O O -1 15.073 50.346 -15.386 +ZRC O1B O1B O O -1 15.343 52.332 -13.156 +ZRC OP2 OP2 O OP -1 11.678 51.718 -16.936 +ZRC O2A O2A O O -1 10.447 49.210 -17.943 +ZRC O2B O2B O O -1 12.901 49.393 -18.318 +ZRC OB2 OB2 O O -1 12.116 47.599 -16.070 +ZRC OP3 OP3 O OP -1 10.646 52.527 -14.770 +ZRC O3A O3A O O -1 9.254 51.880 -12.224 +ZRC O3B O3B O O -1 9.132 49.905 -14.476 +ZRC O12 O12 O O -2 13.891 50.026 -16.071 +ZRC O23 O23 O O -2 10.091 49.743 -15.490 +ZRC O31 O31 O O -2 12.357 51.804 -12.458 +ZRC O00 O00 O O -2 12.189 49.927 -14.462 +ZRC P P P P 0 11.775 52.755 -15.800 +ZRC OP4 OP4 O O 0 11.577 54.151 -16.416 loop_ _chem_comp_tree.comp_id @@ -95,8 +93,6 @@ ZRC O31 O ZRC O00 O ZRC P P(O)4 ZRC OP4 O(PO3) -ZRC OB1 O -ZRC OB3 O loop_ _chem_comp_bond.comp_id @@ -108,27 +104,25 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZRC ZR1 OP1 SING n 2.430 0.04 2.430 0.04 -ZRC ZR1 O1A SING n 2.430 0.04 2.430 0.04 -ZRC ZR1 O1B SING n 2.430 0.04 2.430 0.04 -ZRC ZR1 O12 SING n 2.430 0.04 2.430 0.04 -ZRC ZR1 O31 SING n 2.430 0.04 2.430 0.04 -ZRC ZR1 O00 SING n 2.430 0.04 2.430 0.04 -ZRC ZR1 OB1 SING n 2.430 0.04 2.430 0.04 -ZRC ZR2 OP2 SING n 2.430 0.04 2.430 0.04 -ZRC ZR2 O2A SING n 2.430 0.04 2.430 0.04 -ZRC ZR2 O2B SING n 2.430 0.04 2.430 0.04 -ZRC ZR2 OB2 SING n 2.430 0.04 2.430 0.04 -ZRC ZR2 O12 SING n 2.430 0.04 2.430 0.04 -ZRC ZR2 O23 SING n 2.430 0.04 2.430 0.04 -ZRC ZR2 O00 SING n 2.430 0.04 2.430 0.04 -ZRC ZR3 OP3 SING n 2.430 0.04 2.430 0.04 -ZRC ZR3 O3A SING n 2.430 0.04 2.430 0.04 -ZRC ZR3 O3B SING n 2.430 0.04 2.430 0.04 -ZRC ZR3 O23 SING n 2.430 0.04 2.430 0.04 -ZRC ZR3 O31 SING n 2.430 0.04 2.430 0.04 -ZRC ZR3 O00 SING n 2.430 0.04 2.430 0.04 -ZRC ZR3 OB3 SING n 2.430 0.04 2.430 0.04 +ZRC ZR1 OP1 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR1 O1A SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR1 O1B SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR1 O12 SINGLE n 2.430 0.04 2.430 0.04 +ZRC ZR1 O31 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR1 O00 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 OP2 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O2A SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O2B SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 OB2 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O12 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O23 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR2 O00 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 OP3 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 O3A SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 O3B SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 O23 SINGLE n 2.430 0.04 2.430 0.04 +ZRC ZR3 O31 SINGLE n 2.12 0.1 2.12 0.1 +ZRC ZR3 O00 SINGLE n 2.12 0.1 2.12 0.1 ZRC OP1 P SINGLE n 1.538 0.0200 1.538 0.0200 ZRC OP2 P SINGLE n 1.538 0.0200 1.538 0.0200 ZRC OP3 P SINGLE n 1.538 0.0200 1.538 0.0200 @@ -142,7 +136,13 @@ _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd ZRC ZR1 OP1 P 109.47 5.0 +ZRC ZR1 O12 ZR2 109.47 5.0 +ZRC ZR1 O31 ZR3 109.47 5.0 +ZRC ZR1 O00 ZR2 109.47 5.0 +ZRC ZR1 O00 ZR3 109.47 5.0 ZRC ZR2 OP2 P 109.47 5.0 +ZRC ZR2 O23 ZR3 109.47 5.0 +ZRC ZR2 O00 ZR3 109.47 5.0 ZRC ZR3 OP3 P 109.47 5.0 ZRC OP1 P OP2 109.433 3.00 ZRC OP1 P OP3 109.433 3.00 @@ -150,6 +150,47 @@ ZRC OP1 P OP4 109.433 3.00 ZRC OP2 P OP3 109.433 3.00 ZRC OP2 P OP4 109.433 3.00 ZRC OP3 P OP4 109.433 3.00 +ZRC OP1 ZR1 O1A 90.0 5.0 +ZRC OP1 ZR1 O1B 90.0 5.0 +ZRC OP1 ZR1 O31 90.0 5.0 +ZRC OP1 ZR1 O00 90.0 5.0 +ZRC O1A ZR1 O1B 90.0 5.0 +ZRC O1A ZR1 O31 180.0 5.0 +ZRC O1A ZR1 O00 90.0 5.0 +ZRC O1B ZR1 O31 90.0 5.0 +ZRC O1B ZR1 O00 180.0 5.0 +ZRC O31 ZR1 O00 90.0 5.0 +ZRC OP2 ZR2 O2A 90.0 5.0 +ZRC OP2 ZR2 O2B 90.0 5.0 +ZRC OP2 ZR2 OB2 180.0 5.0 +ZRC OP2 ZR2 O12 90.0 5.0 +ZRC OP2 ZR2 O23 90.0 5.0 +ZRC OP2 ZR2 O00 90.0 5.0 +ZRC O2A ZR2 O2B 72.0 5.0 +ZRC O2A ZR2 OB2 90.0 5.0 +ZRC O2A ZR2 O12 144.0 5.0 +ZRC O2A ZR2 O23 72.0 5.0 +ZRC O2A ZR2 O00 144.0 5.0 +ZRC O2B ZR2 OB2 90.0 5.0 +ZRC O2B ZR2 O12 72.0 5.0 +ZRC O2B ZR2 O23 144.0 5.0 +ZRC O2B ZR2 O00 144.0 5.0 +ZRC OB2 ZR2 O12 90.0 5.0 +ZRC OB2 ZR2 O23 90.0 5.0 +ZRC OB2 ZR2 O00 90.0 5.0 +ZRC O12 ZR2 O23 144.0 5.0 +ZRC O12 ZR2 O00 72.0 5.0 +ZRC O23 ZR2 O00 72.0 5.0 +ZRC OP3 ZR3 O3A 90.0 5.0 +ZRC OP3 ZR3 O3B 90.0 5.0 +ZRC OP3 ZR3 O31 90.0 5.0 +ZRC OP3 ZR3 O00 90.0 5.0 +ZRC O3A ZR3 O3B 90.0 5.0 +ZRC O3A ZR3 O31 90.0 5.0 +ZRC O3A ZR3 O00 180.0 5.0 +ZRC O3B ZR3 O31 180.0 5.0 +ZRC O3B ZR3 O00 90.0 5.0 +ZRC O31 ZR3 O00 90.0 5.0 loop_ _chem_comp_chir.comp_id @@ -166,7 +207,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZRC acedrg 300 "dictionary generator" -ZRC acedrg_database 12 "data source" -ZRC rdkit 2019.09.1 "Chemoinformatics tool" -ZRC servalcat 0.4.88 'optimization tool' +ZRC acedrg 311 'dictionary generator' +ZRC 'acedrg_database' 12 'data source' +ZRC rdkit 2019.09.1 'Chemoinformatics tool' +ZRC servalcat 0.4.93 'optimization tool' +ZRC metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZRW.cif b/z/ZRW.cif new file mode 100644 index 0000000000..4f458e3ad6 --- /dev/null +++ b/z/ZRW.cif @@ -0,0 +1,662 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZRW ZRW W-Zr-cluster NON-POLYMER 63 63 . + +data_comp_ZRW +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZRW W1 W1 W W 11.00 21.884 20.066 16.424 +ZRW W3 W3 W W 10.00 24.191 20.400 18.388 +ZRW W4 W4 W W 10.00 22.420 20.466 20.461 +ZRW W5 W5 W W 11.00 20.208 22.468 20.473 +ZRW W6 W6 W W 11.00 19.955 24.269 18.415 +ZRW W7 W7 W W 11.00 21.900 24.197 16.135 +ZRW W8 W8 W W 11.00 23.911 22.326 16.125 +ZRW ZR1 ZR1 ZR ZR 8.00 19.127 21.987 15.811 +ZRW W2 W2 W W 11.00 20.102 20.135 18.506 +ZRW W9 W9 W W 10.00 26.092 22.446 19.938 +ZRW W10 W10 W W 10.00 24.319 22.513 22.016 +ZRW W11 W11 W W 11.00 22.112 24.525 22.027 +ZRW W12 W12 W W 11.00 21.885 26.303 19.970 +ZRW W13 W13 W W 11.00 23.809 26.231 17.717 +ZRW W14 W14 W W 11.00 25.815 24.381 17.681 +ZRW W15 W15 W W 11.00 26.745 25.370 20.399 +ZRW W16 W16 W W 11.00 24.975 25.437 22.479 +ZRW W17 W17 W W 11.00 24.736 27.216 20.426 +ZRW O1 O1 O O -1 22.285 18.743 15.367 +ZRW O10 O10 O O -1 25.295 19.107 18.019 +ZRW O11 O11 O O -2 23.641 19.457 19.742 +ZRW O12 O12 O O -1 22.190 19.223 21.657 +ZRW O13 O13 O O -2 21.134 21.263 21.308 +ZRW O14 O14 O O -1 19.008 22.120 21.683 +ZRW O15 O15 O O -2 19.113 23.645 19.806 +ZRW O16 O16 O O -1 18.606 25.329 18.123 +ZRW O17 O17 O O -2 20.526 24.919 16.911 +ZRW O18 O18 O O -1 21.433 25.226 14.811 +ZRW O19 O19 O O -2 23.118 23.494 15.107 +ZRW O1L O1L O O -2 20.604 20.397 15.285 +ZRW O2 O2 O O -2 20.735 19.071 17.278 +ZRW O20 O20 O O -1 24.901 21.894 14.761 +ZRW O21 O21 O O 0 22.945 21.408 19.086 +ZRW O22 O22 O OP -1 21.058 23.080 19.076 +ZRW O23 O23 O OP -1 22.689 23.018 17.162 +ZRW O24 O24 O O -2 25.561 20.859 19.394 +ZRW O25 O25 O O -2 23.645 20.931 21.638 +ZRW O26 O26 O O -2 20.590 23.722 21.651 +ZRW O27 O27 O O -2 20.345 25.656 19.426 +ZRW O28 O28 O O -2 23.005 25.556 16.308 +ZRW O29 O29 O O -2 25.175 23.545 16.268 +ZRW O2L O2L O O -2 18.785 20.470 17.411 +ZRW O3 O3 O O -1 19.080 18.868 19.120 +ZRW O30 O30 O O -2 26.555 22.963 18.349 +ZRW O31 O31 O O -1 27.619 21.612 19.912 +ZRW O32 O32 O O -2 25.867 21.860 21.561 +ZRW O33 O33 O O -1 24.509 21.729 23.558 +ZRW O34 O34 O O -2 22.843 23.107 22.706 +ZRW O35 O35 O O -1 21.327 24.635 23.576 +ZRW O36 O36 O O -2 21.321 26.012 21.590 +ZRW O37 O37 O O -1 20.928 27.756 19.958 +ZRW O38 O38 O O -2 22.282 26.752 18.346 +ZRW O39 O39 O O -1 23.693 27.653 16.721 +ZRW O3L O3L O O -2 18.838 23.208 17.598 +ZRW O4 O4 O O -2 23.156 19.391 17.408 +ZRW O40 O40 O O -2 25.307 25.859 16.915 +ZRW O41 O41 O O -1 27.221 24.407 16.658 +ZRW O42 O42 O O 0 24.548 23.120 20.396 +ZRW O43 O43 O OP -1 22.684 24.812 20.403 +ZRW O44 O44 O OP -1 24.313 24.750 18.492 +ZRW O45 O45 O OP -1 25.051 25.538 20.746 +ZRW O46 O46 O O -2 27.109 23.681 20.636 +ZRW O47 O47 O O -2 25.210 23.752 22.864 +ZRW O48 O48 O O -2 23.276 25.521 22.870 +ZRW O49 O49 O O -2 23.024 27.431 20.662 +ZRW O4L O4L O O -2 20.880 23.136 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7.0 +ZRW O21 W3 O9 89.68 7.0 +ZRW O24 W3 O4 168.32 7.43 +ZRW O24 W3 O9 89.68 7.0 +ZRW O4 W3 O9 89.68 7.0 +ZRW O11 W4 O12 89.68 7.0 +ZRW O11 W4 O13 168.94 8.32 +ZRW O11 W4 O21 89.68 7.0 +ZRW O11 W4 O25 89.68 7.0 +ZRW O11 W4 O5 89.68 7.0 +ZRW O12 W4 O13 89.68 7.0 +ZRW O12 W4 O21 168.94 8.32 +ZRW O12 W4 O25 89.68 7.0 +ZRW O12 W4 O5 89.68 7.0 +ZRW O13 W4 O21 89.68 7.0 +ZRW O13 W4 O25 89.68 7.0 +ZRW O13 W4 O5 89.68 7.0 +ZRW O21 W4 O25 89.68 7.0 +ZRW O21 W4 O5 89.68 7.0 +ZRW O25 W4 O5 168.32 7.43 +ZRW O13 W5 O14 89.68 7.0 +ZRW O13 W5 O15 168.94 8.32 +ZRW O13 W5 O22 89.68 7.0 +ZRW O13 W5 O26 89.68 7.0 +ZRW O13 W5 O6 89.68 7.0 +ZRW O14 W5 O15 89.68 7.0 +ZRW O14 W5 O22 168.94 8.32 +ZRW O14 W5 O26 89.68 7.0 +ZRW O14 W5 O6 89.68 7.0 +ZRW O15 W5 O22 89.68 7.0 +ZRW O15 W5 O26 89.68 7.0 +ZRW O15 W5 O6 89.68 7.0 +ZRW O22 W5 O26 89.68 7.0 +ZRW O22 W5 O6 89.68 7.0 +ZRW O26 W5 O6 168.32 7.43 +ZRW O15 W6 O16 89.68 7.0 +ZRW O15 W6 O17 168.94 8.32 +ZRW O15 W6 O22 89.68 7.0 +ZRW O15 W6 O27 89.68 7.0 +ZRW O15 W6 O3L 89.68 7.0 +ZRW O16 W6 O17 89.68 7.0 +ZRW O16 W6 O22 168.94 8.32 +ZRW O16 W6 O27 89.68 7.0 +ZRW O16 W6 O3L 89.68 7.0 +ZRW O17 W6 O22 89.68 7.0 +ZRW O17 W6 O27 89.68 7.0 +ZRW O17 W6 O3L 89.68 7.0 +ZRW O22 W6 O27 89.68 7.0 +ZRW O22 W6 O3L 89.68 7.0 +ZRW O27 W6 O3L 168.32 7.43 +ZRW O17 W7 O18 89.68 7.0 +ZRW O17 W7 O19 168.94 8.32 +ZRW O17 W7 O23 89.68 7.0 +ZRW O17 W7 O28 89.68 7.0 +ZRW O17 W7 O4L 89.68 7.0 +ZRW O18 W7 O19 89.68 7.0 +ZRW O18 W7 O23 168.94 8.32 +ZRW O18 W7 O28 89.68 7.0 +ZRW O18 W7 O4L 89.68 7.0 +ZRW O19 W7 O23 89.68 7.0 +ZRW O19 W7 O28 89.68 7.0 +ZRW O19 W7 O4L 89.68 7.0 +ZRW O23 W7 O28 89.68 7.0 +ZRW O23 W7 O4L 89.68 7.0 +ZRW O28 W7 O4L 168.32 7.43 +ZRW O19 W8 O20 89.68 7.0 +ZRW O19 W8 O23 89.68 7.0 +ZRW O19 W8 O29 89.68 7.0 +ZRW O19 W8 O7 89.68 7.0 +ZRW O19 W8 O9 168.94 8.32 +ZRW O20 W8 O23 168.94 8.32 +ZRW O20 W8 O29 89.68 7.0 +ZRW O20 W8 O7 89.68 7.0 +ZRW O20 W8 O9 89.68 7.0 +ZRW O23 W8 O29 89.68 7.0 +ZRW O23 W8 O7 89.68 7.0 +ZRW O23 W8 O9 89.68 7.0 +ZRW O29 W8 O7 168.32 7.43 +ZRW O29 W8 O9 89.68 7.0 +ZRW O7 W8 O9 89.68 7.0 +ZRW O24 W9 O30 89.68 7.0 +ZRW O24 W9 O31 89.68 7.0 +ZRW O24 W9 O32 89.68 7.0 +ZRW O24 W9 O42 89.68 7.0 +ZRW O24 W9 O46 168.94 8.32 +ZRW O30 W9 O31 89.68 7.0 +ZRW O30 W9 O32 168.94 8.32 +ZRW O30 W9 O42 89.68 7.0 +ZRW O30 W9 O46 89.68 7.0 +ZRW O31 W9 O32 89.68 7.0 +ZRW O31 W9 O42 168.32 7.43 +ZRW O31 W9 O46 89.68 7.0 +ZRW O32 W9 O42 89.68 7.0 +ZRW O32 W9 O46 89.68 7.0 +ZRW O42 W9 O46 89.68 7.0 +ZRW O1L ZR1 O2L 77.75 5.0 +ZRW O1L ZR1 O3L 124.25 5.0 +ZRW O1L ZR1 O4L 77.76 5.0 +ZRW O2L ZR1 O3L 77.59 5.0 +ZRW O2L ZR1 O4L 124.87 5.0 +ZRW O3L ZR1 O4L 76.92 5.0 + +loop_ +_chem_comp_chir.comp_id +_chem_comp_chir.id +_chem_comp_chir.atom_id_centre +_chem_comp_chir.atom_id_1 +_chem_comp_chir.atom_id_2 +_chem_comp_chir.atom_id_3 +_chem_comp_chir.volume_sign +ZRW chir_1 P1 O22 O23 O8 both +ZRW chir_2 P2 O43 O44 O45 both + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZRW acedrg 311 'dictionary generator' +ZRW 'acedrg_database' 12 'data source' +ZRW rdkit 2019.09.1 'Chemoinformatics tool' +ZRW servalcat 0.4.93 'optimization tool' +ZRW metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZWH.cif b/z/ZWH.cif index 64c83ef51b..47601f3721 100644 --- a/z/ZWH.cif +++ b/z/ZWH.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZWH ZWH "[Ru2Cl(N,N'-bis(4-fluorophenyl)formamidinate)(1,1-ethanediol)(succinic acid)2]" NON-POLYMER 61 35 . data_comp_ZWH - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,69 +20,69 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZWH RU1 RU1 RU RU 4.00 -23.400 2.705 -26.028 -ZWH RU2 RU2 RU RU 4.00 -24.502 3.364 -27.749 -ZWH C11 C11 C CR16 0 -22.617 2.318 -32.390 -ZWH C21 C21 C CH2 0 -27.231 3.642 -22.792 -ZWH O21 O21 O OC -1 -29.217 4.158 -24.004 -ZWH C31 C31 C CH2 0 -26.207 2.913 -23.663 -ZWH O31 O31 O OC -1 -25.199 5.204 -27.687 -ZWH C41 C41 C CH1 0 -25.191 3.782 -24.421 -ZWH O41 O41 O OC -1 -23.247 4.825 -26.526 -ZWH C12 C12 C CR16 0 -22.555 1.148 -31.666 -ZWH C22 C22 C CH2 0 -22.836 7.589 -25.847 -ZWH O22 O22 O OC -1 -21.132 8.690 -27.093 -ZWH C32 C32 C CH2 0 -23.994 7.134 -26.742 -ZWH C42 C42 C CH1 0 -23.906 5.751 -27.393 -ZWH C13 C13 C CR16 0 -22.664 1.168 -30.286 -ZWH C14 C14 C CH1 0 -25.734 1.206 -27.831 -ZWH C15 C15 C CH3 0 -26.174 -0.145 -28.191 -ZWH C16 C16 C C 0 -28.168 4.610 -23.499 -ZWH O11 O11 O O 0 -27.848 5.817 -23.540 -ZWH O3 O3 O OC -1 -25.488 3.648 -25.810 -ZWH O4 O4 O OC -1 -23.835 3.400 -24.220 -ZWH C17 C17 C C 0 -21.455 7.651 -26.480 -ZWH O12 O12 O O 0 -20.701 6.662 -26.356 -ZWH O1 O1 O OC -1 -24.503 1.127 -27.121 -ZWH O2 O2 O OC -1 -25.502 2.104 -28.919 -ZWH N1 N1 N N -1 -22.151 1.644 -25.940 -ZWH N2 N2 N N -1 -22.957 2.442 -28.201 -ZWH C2 C2 C CR6 0 -21.081 1.582 -25.037 -ZWH C3 C3 C CR16 0 -20.755 2.683 -24.231 -ZWH C4 C4 C CR16 0 -19.686 2.621 -23.358 -ZWH C7 C7 C CR16 0 -20.280 0.437 -24.949 -ZWH C1 C1 C CH2 0 -21.807 2.193 -27.291 -ZWH C6 C6 C CR16 0 -19.212 0.398 -24.070 -ZWH C5 C5 C CR16 0 -18.917 1.485 -23.277 -ZWH C8 C8 C CR6 0 -22.827 2.385 -29.604 -ZWH C10 C10 C CR16 0 -22.787 3.516 -31.739 -ZWH C9 C9 C CR16 0 -22.897 3.559 -30.361 -ZWH H1 H1 H H 0 -22.542 2.297 -33.330 -ZWH H2 H2 H H 0 -26.751 4.137 -22.095 -ZWH H3 H3 H H 0 -27.781 2.970 -22.335 -ZWH H5 H5 H H 0 -25.708 2.288 -23.091 -ZWH H6 H6 H H 0 -26.700 2.367 -24.319 -ZWH H7 H7 H H 0 -25.293 4.717 -24.166 -ZWH H8 H8 H H 0 -22.437 0.326 -32.112 -ZWH H9 H9 H H 0 -22.788 6.990 -25.071 -ZWH H10 H10 H H 0 -23.048 8.481 -25.500 -ZWH H12 H12 H H 0 -24.819 7.165 -26.209 -ZWH H13 H13 H H 0 -24.096 7.798 -27.462 -ZWH H14 H14 H H 0 -23.394 5.818 -28.215 -ZWH H15 H15 H H 0 -22.619 0.363 -29.800 -ZWH H16 H16 H H 0 -26.408 1.593 -27.247 -ZWH H17 H17 H H 0 -25.484 -0.579 -28.719 -ZWH H18 H18 H H 0 -26.995 -0.095 -28.706 -ZWH H19 H19 H H 0 -26.330 -0.656 -27.379 -ZWH H20 H20 H H 0 -21.271 3.467 -24.282 -ZWH H21 H21 H H 0 -19.483 3.366 -22.816 -ZWH H22 H22 H H 0 -20.474 -0.311 -25.488 -ZWH H23 H23 H H 0 -21.317 3.035 -27.172 -ZWH H24 H24 H H 0 -21.187 1.573 -27.730 -ZWH H25 H25 H H 0 -18.686 -0.382 -24.012 -ZWH H26 H26 H H 0 -18.189 1.449 -22.678 -ZWH H27 H27 H H 0 -22.830 4.317 -32.234 -ZWH H28 H28 H H 0 -23.012 4.381 -29.932 +ZWH RU2 RU2 RU RU 4.00 -24.404 2.644 -27.383 +ZWH RU1 RU1 RU RU 4.00 -23.413 2.474 -25.481 +ZWH C11 C11 C CR16 0 -23.545 2.517 -32.505 +ZWH C21 C21 C CH2 0 -27.914 4.033 -23.065 +ZWH O21 O21 O OC -1 -29.564 5.732 -23.292 +ZWH C31 C31 C CH2 0 -27.625 3.362 -24.405 +ZWH O31 O31 O OC -1 -23.709 4.718 -27.639 +ZWH C41 C41 C CH1 0 -26.285 3.685 -25.052 +ZWH O41 O41 O OC -1 -22.710 4.593 -25.566 +ZWH C12 C12 C CR16 0 -22.396 1.923 -32.038 +ZWH C22 C22 C CH2 0 -22.286 7.716 -25.825 +ZWH O22 O22 O OC -1 -20.060 8.325 -25.240 +ZWH C32 C32 C CH2 0 -22.475 6.611 -26.864 +ZWH C42 C42 C CH1 0 -23.383 5.453 -26.471 +ZWH C13 C13 C CR16 0 -22.183 1.770 -30.681 +ZWH C14 C14 C CH1 0 -25.184 0.127 -25.991 +ZWH C15 C15 C CH3 0 -25.533 -1.296 -25.947 +ZWH C16 C16 C C 0 -28.347 5.486 -23.153 +ZWH O11 O11 O O 0 -27.469 6.371 -23.083 +ZWH O3 O3 O OC -1 -26.311 3.250 -26.403 +ZWH O4 O4 O OC -1 -25.248 2.995 -24.370 +ZWH C17 C17 C C 0 -21.038 7.596 -24.968 +ZWH O12 O12 O O 0 -21.043 6.774 -24.027 +ZWH O1 O1 O OC -1 -23.962 0.410 -25.336 +ZWH O2 O2 O OC -1 -25.065 0.616 -27.313 +ZWH N1 N1 N N -1 -21.876 1.953 -26.141 +ZWH N2 N2 N N -1 -23.033 2.120 -28.344 +ZWH C2 C2 C CR6 0 -20.792 1.848 -25.239 +ZWH C3 C3 C CR16 0 -20.996 2.330 -23.939 +ZWH C4 C4 C CR16 0 -19.985 2.264 -22.997 +ZWH C7 C7 C CR16 0 -19.528 1.292 -25.544 +ZWH C1 C1 C CH2 0 -21.921 1.523 -27.561 +ZWH C6 C6 C CR16 0 -18.536 1.239 -24.582 +ZWH C5 C5 C CR16 0 -18.763 1.721 -23.315 +ZWH C8 C8 C CR6 0 -23.145 2.224 -29.750 +ZWH C10 C10 C CR16 0 -24.494 2.964 -31.617 +ZWH C9 C9 C CR16 0 -24.308 2.824 -30.253 +ZWH H1 H1 H H 0 -23.682 2.617 -33.433 +ZWH H2 H2 H H 0 -27.113 3.982 -22.498 +ZWH H3 H3 H H 0 -28.622 3.529 -22.609 +ZWH H5 H5 H H 0 -27.678 2.387 -24.280 +ZWH H6 H6 H H 0 -28.338 3.611 -25.035 +ZWH H7 H7 H H 0 -26.124 4.645 -25.022 +ZWH H8 H8 H H 0 -21.745 1.617 -32.648 +ZWH H9 H9 H H 0 -23.067 7.741 -25.229 +ZWH H10 H10 H H 0 -22.256 8.579 -26.291 +ZWH H12 H12 H H 0 -22.837 7.019 -27.683 +ZWH H13 H13 H H 0 -21.591 6.243 -27.091 +ZWH H14 H14 H H 0 -24.199 5.794 -26.065 +ZWH H15 H15 H H 0 -21.391 1.362 -30.379 +ZWH H16 H16 H H 0 -25.893 0.622 -25.544 +ZWH H17 H17 H H 0 -24.847 -1.810 -26.404 +ZWH H18 H18 H H 0 -26.388 -1.432 -26.386 +ZWH H19 H19 H H 0 -25.593 -1.585 -25.022 +ZWH H20 H20 H H 0 -21.826 2.705 -23.705 +ZWH H21 H21 H H 0 -20.139 2.594 -22.127 +ZWH H22 H22 H H 0 -19.356 0.958 -26.406 +ZWH H23 H23 H H 0 -21.071 1.757 -27.989 +ZWH H24 H24 H H 0 -22.000 0.545 -27.593 +ZWH H25 H25 H H 0 -17.698 0.866 -24.800 +ZWH H26 H26 H H 0 -18.080 1.680 -22.664 +ZWH H27 H27 H H 0 -25.282 3.371 -31.938 +ZWH H28 H28 H H 0 -24.966 3.136 -29.659 loop_ _chem_comp_acedrg.comp_id @@ -161,14 +160,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZWH N2 RU2 SING n 1.6 0.05 1.6 0.05 -ZWH RU2 O31 SING n 1.99 0.05 1.99 0.05 -ZWH RU2 O2 SING n 1.99 0.05 1.99 0.05 -ZWH RU2 O3 SING n 1.99 0.05 1.99 0.05 -ZWH N1 RU1 SING n 1.6 0.05 1.6 0.05 -ZWH O41 RU1 SING n 1.99 0.05 1.99 0.05 -ZWH RU1 O1 SING n 1.99 0.05 1.99 0.05 -ZWH RU1 O4 SING n 1.99 0.05 1.99 0.05 +ZWH N2 RU2 SINGLE n 1.74 0.04 1.74 0.04 +ZWH RU2 O31 SINGLE n 2.1 0.1 2.1 0.1 +ZWH RU2 O2 SINGLE n 2.1 0.1 2.1 0.1 +ZWH RU2 O3 SINGLE n 2.1 0.1 2.1 0.1 +ZWH N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +ZWH O41 RU1 SINGLE n 2.1 0.1 2.1 0.1 +ZWH RU1 O1 SINGLE n 2.1 0.1 2.1 0.1 +ZWH RU1 O4 SINGLE n 2.1 0.1 2.1 0.1 ZWH C11 C10 DOUBLE y 1.376 0.0151 1.376 0.0151 ZWH C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 ZWH C10 C9 SINGLE y 1.383 0.0107 1.383 0.0107 @@ -236,122 +235,126 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZWH RU2 O31 C42 109.47 5.0 -ZWH RU2 O2 C14 109.47 5.0 -ZWH RU2 O3 C41 109.47 5.0 -ZWH RU1 O41 C42 109.47 5.0 -ZWH RU1 O1 C14 109.47 5.0 -ZWH RU1 O4 C41 109.47 5.0 -ZWH C10 C11 C12 119.822 1.50 -ZWH C10 C11 H1 120.089 1.50 -ZWH C12 C11 H1 120.089 1.50 -ZWH C31 C21 C16 114.708 3.00 -ZWH C31 C21 H2 108.870 1.50 -ZWH C31 C21 H3 108.870 1.50 -ZWH C16 C21 H2 108.472 1.50 -ZWH C16 C21 H3 108.472 1.50 -ZWH H2 C21 H3 107.541 1.92 -ZWH C41 C31 C21 113.014 3.00 -ZWH C41 C31 H5 108.779 1.50 -ZWH C41 C31 H6 108.779 1.50 -ZWH C21 C31 H5 108.873 1.50 -ZWH C21 C31 H6 108.873 1.50 -ZWH H5 C31 H6 107.628 1.50 -ZWH O3 C41 C31 108.583 3.00 -ZWH O3 C41 O4 107.236 3.00 -ZWH O3 C41 H7 109.287 3.00 -ZWH C31 C41 O4 108.583 3.00 -ZWH C31 C41 H7 109.541 1.50 -ZWH O4 C41 H7 109.287 3.00 -ZWH C11 C12 C13 120.425 1.50 -ZWH C11 C12 H8 119.939 1.50 -ZWH C13 C12 H8 119.636 1.50 -ZWH C32 C22 C17 114.708 3.00 -ZWH C32 C22 H9 108.870 1.50 -ZWH C32 C22 H10 108.870 1.50 -ZWH C17 C22 H9 108.472 1.50 -ZWH C17 C22 H10 108.472 1.50 -ZWH H9 C22 H10 107.541 1.92 -ZWH C42 C32 C22 113.014 3.00 -ZWH C42 C32 H12 108.779 1.50 -ZWH C42 C32 H13 108.779 1.50 -ZWH C22 C32 H12 108.873 1.50 -ZWH C22 C32 H13 108.873 1.50 -ZWH H12 C32 H13 107.628 1.50 -ZWH O31 C42 C32 108.583 3.00 -ZWH O31 C42 O41 107.236 3.00 -ZWH O31 C42 H14 109.287 3.00 -ZWH C32 C42 O41 108.583 3.00 -ZWH C32 C42 H14 109.541 1.50 -ZWH O41 C42 H14 109.287 3.00 -ZWH C12 C13 C8 120.173 1.50 -ZWH C12 C13 H15 120.071 1.50 -ZWH C8 C13 H15 119.759 1.50 -ZWH O2 C14 C15 113.213 3.00 -ZWH O2 C14 O1 107.236 3.00 -ZWH O2 C14 H16 109.287 3.00 -ZWH C15 C14 O1 113.213 3.00 -ZWH C15 C14 H16 109.125 3.00 -ZWH O1 C14 H16 109.287 3.00 -ZWH C14 C15 H17 109.125 3.00 -ZWH C14 C15 H18 109.125 3.00 -ZWH C14 C15 H19 109.125 3.00 -ZWH H17 C15 H18 109.512 1.50 -ZWH H17 C15 H19 109.512 1.50 -ZWH H18 C15 H19 109.512 1.50 -ZWH O11 C16 C21 118.251 3.00 -ZWH O11 C16 O21 123.498 1.82 -ZWH C21 C16 O21 118.251 3.00 -ZWH O12 C17 C22 118.251 3.00 -ZWH O12 C17 O22 123.498 1.82 -ZWH C22 C17 O22 118.251 3.00 -ZWH C1 N1 C2 121.881 3.00 -ZWH C8 N2 C1 121.881 3.00 -ZWH N1 C2 C7 120.513 3.00 -ZWH N1 C2 C3 120.513 3.00 -ZWH C7 C2 C3 118.975 1.62 -ZWH C2 C3 C4 120.173 1.50 -ZWH C2 C3 H20 119.759 1.50 -ZWH C4 C3 H20 120.071 1.50 -ZWH C3 C4 C5 120.425 1.50 -ZWH C3 C4 H21 119.636 1.50 -ZWH C5 C4 H21 119.939 1.50 -ZWH C2 C7 C6 120.173 1.50 -ZWH C2 C7 H22 119.759 1.50 -ZWH C6 C7 H22 120.071 1.50 -ZWH N2 C1 N1 111.808 3.00 -ZWH N2 C1 H23 109.454 1.50 -ZWH N2 C1 H24 109.454 1.50 -ZWH N1 C1 H23 109.454 1.50 -ZWH N1 C1 H24 109.454 1.50 -ZWH H23 C1 H24 108.281 2.24 -ZWH C7 C6 C5 120.425 1.50 -ZWH C7 C6 H25 119.636 1.50 -ZWH C5 C6 H25 119.939 1.50 -ZWH C6 C5 C4 119.822 1.50 -ZWH C6 C5 H26 120.089 1.50 -ZWH C4 C5 H26 120.089 1.50 -ZWH C9 C8 C13 118.975 1.62 -ZWH C9 C8 N2 120.513 3.00 -ZWH C13 C8 N2 120.513 3.00 -ZWH C11 C10 C9 120.425 1.50 -ZWH C11 C10 H27 119.939 1.50 -ZWH C9 C10 H27 119.636 1.50 -ZWH C10 C9 C8 120.173 1.50 -ZWH C10 C9 H28 120.071 1.50 -ZWH C8 C9 H28 119.759 1.50 -ZWH O41 RU1 O4 90.0 5.0 -ZWH O41 RU1 O1 90.0 5.0 -ZWH O41 RU1 N1 180.0 5.0 -ZWH O4 RU1 O1 180.0 5.0 -ZWH O4 RU1 N1 90.0 5.0 -ZWH O1 RU1 N1 90.0 5.0 -ZWH N2 RU2 O31 180.0 5.0 -ZWH N2 RU2 O3 90.0 5.0 -ZWH N2 RU2 O2 90.0 5.0 -ZWH O31 RU2 O3 90.0 5.0 -ZWH O31 RU2 O2 90.0 5.0 -ZWH O3 RU2 O2 180.0 5.0 +ZWH RU2 N2 C8 119.0595 5.0 +ZWH RU2 N2 C1 119.0595 5.0 +ZWH RU2 O31 C42 109.47 5.0 +ZWH RU2 O2 C14 109.47 5.0 +ZWH RU2 O3 C41 109.47 5.0 +ZWH RU1 N1 C1 119.0595 5.0 +ZWH RU1 N1 C2 119.0595 5.0 +ZWH RU1 O41 C42 109.47 5.0 +ZWH RU1 O1 C14 109.47 5.0 +ZWH RU1 O4 C41 109.47 5.0 +ZWH C10 C11 C12 119.822 1.50 +ZWH C10 C11 H1 120.089 1.50 +ZWH C12 C11 H1 120.089 1.50 +ZWH C31 C21 C16 114.708 3.00 +ZWH C31 C21 H2 108.870 1.50 +ZWH C31 C21 H3 108.870 1.50 +ZWH C16 C21 H2 108.472 1.50 +ZWH C16 C21 H3 108.472 1.50 +ZWH H2 C21 H3 107.541 1.92 +ZWH C41 C31 C21 113.014 3.00 +ZWH C41 C31 H5 108.779 1.50 +ZWH C41 C31 H6 108.779 1.50 +ZWH C21 C31 H5 108.873 1.50 +ZWH C21 C31 H6 108.873 1.50 +ZWH H5 C31 H6 107.628 1.50 +ZWH O3 C41 C31 108.583 3.00 +ZWH O3 C41 O4 107.236 3.00 +ZWH O3 C41 H7 109.287 3.00 +ZWH C31 C41 O4 108.583 3.00 +ZWH C31 C41 H7 109.541 1.50 +ZWH O4 C41 H7 109.287 3.00 +ZWH C11 C12 C13 120.425 1.50 +ZWH C11 C12 H8 119.939 1.50 +ZWH C13 C12 H8 119.636 1.50 +ZWH C32 C22 C17 114.708 3.00 +ZWH C32 C22 H9 108.870 1.50 +ZWH C32 C22 H10 108.870 1.50 +ZWH C17 C22 H9 108.472 1.50 +ZWH C17 C22 H10 108.472 1.50 +ZWH H9 C22 H10 107.541 1.92 +ZWH C42 C32 C22 113.014 3.00 +ZWH C42 C32 H12 108.779 1.50 +ZWH C42 C32 H13 108.779 1.50 +ZWH C22 C32 H12 108.873 1.50 +ZWH C22 C32 H13 108.873 1.50 +ZWH H12 C32 H13 107.628 1.50 +ZWH O31 C42 C32 108.583 3.00 +ZWH O31 C42 O41 107.236 3.00 +ZWH O31 C42 H14 109.287 3.00 +ZWH C32 C42 O41 108.583 3.00 +ZWH C32 C42 H14 109.541 1.50 +ZWH O41 C42 H14 109.287 3.00 +ZWH C12 C13 C8 120.173 1.50 +ZWH C12 C13 H15 120.071 1.50 +ZWH C8 C13 H15 119.759 1.50 +ZWH O2 C14 C15 113.213 3.00 +ZWH O2 C14 O1 107.236 3.00 +ZWH O2 C14 H16 109.287 3.00 +ZWH C15 C14 O1 113.213 3.00 +ZWH C15 C14 H16 109.125 3.00 +ZWH O1 C14 H16 109.287 3.00 +ZWH C14 C15 H17 109.125 3.00 +ZWH C14 C15 H18 109.125 3.00 +ZWH C14 C15 H19 109.125 3.00 +ZWH H17 C15 H18 109.512 1.50 +ZWH H17 C15 H19 109.512 1.50 +ZWH H18 C15 H19 109.512 1.50 +ZWH O11 C16 C21 118.251 3.00 +ZWH O11 C16 O21 123.498 1.82 +ZWH C21 C16 O21 118.251 3.00 +ZWH O12 C17 C22 118.251 3.00 +ZWH O12 C17 O22 123.498 1.82 +ZWH C22 C17 O22 118.251 3.00 +ZWH C1 N1 C2 121.881 3.00 +ZWH C8 N2 C1 121.881 3.00 +ZWH N1 C2 C7 120.513 3.00 +ZWH N1 C2 C3 120.513 3.00 +ZWH C7 C2 C3 118.975 1.62 +ZWH C2 C3 C4 120.173 1.50 +ZWH C2 C3 H20 119.759 1.50 +ZWH C4 C3 H20 120.071 1.50 +ZWH C3 C4 C5 120.425 1.50 +ZWH C3 C4 H21 119.636 1.50 +ZWH C5 C4 H21 119.939 1.50 +ZWH C2 C7 C6 120.173 1.50 +ZWH C2 C7 H22 119.759 1.50 +ZWH C6 C7 H22 120.071 1.50 +ZWH N2 C1 N1 111.808 3.00 +ZWH N2 C1 H23 109.454 1.50 +ZWH N2 C1 H24 109.454 1.50 +ZWH N1 C1 H23 109.454 1.50 +ZWH N1 C1 H24 109.454 1.50 +ZWH H23 C1 H24 108.281 2.24 +ZWH C7 C6 C5 120.425 1.50 +ZWH C7 C6 H25 119.636 1.50 +ZWH C5 C6 H25 119.939 1.50 +ZWH C6 C5 C4 119.822 1.50 +ZWH C6 C5 H26 120.089 1.50 +ZWH C4 C5 H26 120.089 1.50 +ZWH C9 C8 C13 118.975 1.62 +ZWH C9 C8 N2 120.513 3.00 +ZWH C13 C8 N2 120.513 3.00 +ZWH C11 C10 C9 120.425 1.50 +ZWH C11 C10 H27 119.939 1.50 +ZWH C9 C10 H27 119.636 1.50 +ZWH C10 C9 C8 120.173 1.50 +ZWH C10 C9 H28 120.071 1.50 +ZWH C8 C9 H28 119.759 1.50 +ZWH N1 RU1 O41 90.0 5.0 +ZWH N1 RU1 O1 90.0 5.0 +ZWH N1 RU1 O4 180.0 5.0 +ZWH O41 RU1 O1 180.0 5.0 +ZWH O41 RU1 O4 90.0 5.0 +ZWH O1 RU1 O4 90.0 5.0 +ZWH N2 RU2 O31 90.0 5.0 +ZWH N2 RU2 O2 90.0 5.0 +ZWH N2 RU2 O3 180.0 5.0 +ZWH O31 RU2 O2 180.0 5.0 +ZWH O31 RU2 O3 90.0 5.0 +ZWH O2 RU2 O3 90.0 5.0 loop_ _chem_comp_tor.comp_id @@ -363,41 +366,29 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZWH const_sp2_sp2_1 C9 C10 C11 C12 0.000 0.0 1 -ZWH const_sp2_sp2_4 H27 C10 C11 H1 0.000 0.0 1 -ZWH const_41 C10 C11 C12 C13 0.000 0.0 1 -ZWH const_44 H1 C11 C12 H8 0.000 0.0 1 -ZWH sp3_sp3_11 C22 C32 C42 O31 -60.000 10.0 3 -ZWH const_13 C12 C13 C8 C9 0.000 0.0 1 -ZWH const_16 H15 C13 C8 N2 0.000 0.0 1 -ZWH sp3_sp3_4 O2 C14 C15 H17 60.000 10.0 3 -ZWH sp2_sp3_14 O11 C16 C21 C31 120.000 20.0 6 -ZWH sp3_sp3_37 C16 C21 C31 C41 180.000 10.0 3 -ZWH sp2_sp2_47 C7 C2 N1 C1 180.000 5.0 2 -ZWH sp2_sp3_5 C2 N1 C1 N2 120.000 20.0 6 -ZWH sp2_sp3_2 C8 N2 C1 N1 120.000 20.0 6 -ZWH sp2_sp2_45 C9 C8 N2 C1 180.000 5.0 2 -ZWH const_49 C7 C2 C3 C4 0.000 0.0 1 -ZWH const_52 N1 C2 C3 H20 0.000 0.0 1 -ZWH const_21 C3 C2 C7 C6 0.000 0.0 1 -ZWH const_24 N1 C2 C7 H22 0.000 0.0 1 -ZWH const_37 C2 C3 C4 C5 0.000 0.0 1 -ZWH const_40 H20 C3 C4 H21 0.000 0.0 1 -ZWH const_33 C3 C4 C5 C6 0.000 0.0 1 -ZWH const_36 H21 C4 C5 H26 0.000 0.0 1 -ZWH const_25 C5 C6 C7 C2 0.000 0.0 1 -ZWH const_28 H25 C6 C7 H22 0.000 0.0 1 -ZWH const_29 C4 C5 C6 C7 0.000 0.0 1 -ZWH const_32 H26 C5 C6 H25 0.000 0.0 1 -ZWH const_sp2_sp2_9 C13 C8 C9 C10 0.000 0.0 1 -ZWH const_12 N2 C8 C9 H28 0.000 0.0 1 -ZWH const_sp2_sp2_5 C11 C10 C9 C8 0.000 0.0 1 -ZWH const_sp2_sp2_8 H27 C10 C9 H28 0.000 0.0 1 -ZWH sp3_sp3_29 C21 C31 C41 O3 -60.000 10.0 3 -ZWH const_17 C11 C12 C13 C8 0.000 0.0 1 -ZWH const_20 H8 C12 C13 H15 0.000 0.0 1 -ZWH sp3_sp3_19 C17 C22 C32 C42 180.000 10.0 3 -ZWH sp2_sp3_8 O12 C17 C22 C32 120.000 20.0 6 +ZWH const_0 C9 C10 C11 C12 0.000 0.0 1 +ZWH const_1 C10 C11 C12 C13 0.000 0.0 1 +ZWH sp3_sp3_1 C22 C32 C42 O31 -60.000 10.0 3 +ZWH const_2 C12 C13 C8 N2 180.000 0.0 1 +ZWH sp3_sp3_2 O2 C14 C15 H17 60.000 10.0 3 +ZWH sp2_sp3_1 O11 C16 C21 C31 120.000 20.0 6 +ZWH sp3_sp3_3 C16 C21 C31 C41 180.000 10.0 3 +ZWH sp2_sp2_1 C7 C2 N1 C1 180.000 5.0 2 +ZWH sp2_sp3_2 C2 N1 C1 N2 120.000 20.0 6 +ZWH sp2_sp3_3 C8 N2 C1 N1 120.000 20.0 6 +ZWH sp2_sp2_2 C9 C8 N2 C1 180.000 5.0 2 +ZWH const_3 N1 C2 C3 C4 180.000 0.0 1 +ZWH const_4 N1 C2 C7 C6 180.000 0.0 1 +ZWH const_5 C2 C3 C4 C5 0.000 0.0 1 +ZWH const_6 C3 C4 C5 C6 0.000 0.0 1 +ZWH const_7 C5 C6 C7 C2 0.000 0.0 1 +ZWH const_8 C4 C5 C6 C7 0.000 0.0 1 +ZWH const_9 N2 C8 C9 C10 180.000 0.0 1 +ZWH const_10 C11 C10 C9 C8 0.000 0.0 1 +ZWH sp3_sp3_4 C21 C31 C41 O3 -60.000 10.0 3 +ZWH const_11 C11 C12 C13 C8 0.000 0.0 1 +ZWH sp3_sp3_5 C17 C22 C32 C42 180.000 10.0 3 +ZWH sp2_sp3_4 O12 C17 C22 C32 120.000 20.0 6 loop_ _chem_comp_chir.comp_id @@ -416,6 +407,14 @@ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ZWH plan-5 RU2 0.060 +ZWH plan-5 N2 0.060 +ZWH plan-5 C8 0.060 +ZWH plan-5 C1 0.060 +ZWH plan-6 RU1 0.060 +ZWH plan-6 N1 0.060 +ZWH plan-6 C1 0.060 +ZWH plan-6 C2 0.060 ZWH plan-1 C10 0.020 ZWH plan-1 C11 0.020 ZWH plan-1 C12 0.020 @@ -472,14 +471,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZWH acedrg 290 "dictionary generator" -ZWH acedrg_database 12 "data source" -ZWH rdkit 2019.09.1 "Chemoinformatics tool" -ZWH servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZWH servalcat 0.4.62 'optimization tool' +ZWH acedrg 311 'dictionary generator' +ZWH 'acedrg_database' 12 'data source' +ZWH rdkit 2019.09.1 'Chemoinformatics tool' +ZWH servalcat 0.4.93 'optimization tool' +ZWH metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZWL.cif b/z/ZWL.cif new file mode 100644 index 0000000000..4d94b3a3f1 --- /dev/null +++ b/z/ZWL.cif @@ -0,0 +1,326 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZWL ZWL "[Ru2(DPhF)(Formate)(CO3)]" NON-POLYMER 36 22 . + +data_comp_ZWL +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZWL RU2 RU2 RU RU 3.00 -21.354 -3.367 8.152 +ZWL RU1 RU1 RU RU 3.00 -23.276 -4.271 8.055 +ZWL N1 N1 N N -1 -24.347 -2.580 8.752 +ZWL O1 O1 O OC -1 -23.075 -4.960 10.035 +ZWL O2 O2 O OC -1 -21.160 -3.853 10.195 +ZWL O3 O3 O OC -1 -22.411 -6.054 7.326 +ZWL O4 O4 O OC -1 -20.338 -5.144 7.652 +ZWL N2 N2 N N -1 -22.140 -1.428 8.618 +ZWL C1 C1 C C 0 -22.276 -4.216 10.701 +ZWL C7 C7 C CH2 0 -23.583 -1.324 8.946 +ZWL C3 C3 C CH2 0 -21.137 -6.271 7.858 +ZWL O8 O8 O O 0 -22.596 -3.833 11.876 +ZWL C20 C20 C CR16 0 -21.470 0.981 8.805 +ZWL C9 C9 C CR16 0 -26.213 -4.071 8.693 +ZWL C10 C10 C CR16 0 -27.549 -4.370 8.892 +ZWL C15 C15 C CR6 0 -21.197 -0.383 8.563 +ZWL C8 C8 C CR6 0 -25.719 -2.794 8.985 +ZWL C13 C13 C CR16 0 -26.623 -1.835 9.490 +ZWL C16 C16 C CR16 0 -19.881 -0.742 8.245 +ZWL C17 C17 C CR16 0 -18.889 0.218 8.170 +ZWL C11 C11 C CR16 0 -28.414 -3.422 9.383 +ZWL C12 C12 C CR16 0 -27.953 -2.161 9.681 +ZWL C18 C18 C CR16 0 -19.175 1.542 8.407 +ZWL C19 C19 C CR16 0 -20.459 1.921 8.723 +ZWL H1 H1 H H 0 -23.984 -0.621 8.392 +ZWL H2 H2 H H 0 -23.675 -1.039 9.881 +ZWL H3 H3 H H 0 -21.204 -6.459 8.820 +ZWL H4 H4 H H 0 -20.726 -7.050 7.421 +ZWL H5 H5 H H 0 -22.343 1.257 9.021 +ZWL H6 H6 H H 0 -25.632 -4.729 8.355 +ZWL H7 H7 H H 0 -27.866 -5.235 8.688 +ZWL H8 H8 H H 0 -26.324 -0.967 9.699 +ZWL H9 H9 H H 0 -19.671 -1.644 8.081 +ZWL H10 H10 H H 0 -18.008 -0.040 7.954 +ZWL H11 H11 H H 0 -29.324 -3.636 9.516 +ZWL H12 H12 H H 0 -28.548 -1.511 10.018 +ZWL H13 H13 H H 0 -18.490 2.190 8.354 +ZWL H14 H14 H H 0 -20.654 2.829 8.885 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZWL N1 N(C[6a]C[6a]2)(CHHN) +ZWL O1 O(COO) +ZWL O2 O(COO) +ZWL O3 O(CHHO) +ZWL O4 O(CHHO) +ZWL N2 N(C[6a]C[6a]2)(CHHN) +ZWL C1 C(O)3 +ZWL C7 C(NC[6a])2(H)2 +ZWL C3 C(H)2(O)2 +ZWL O8 O(COO) +ZWL C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWL C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWL C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWL C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWL C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWL C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWL C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWL C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWL C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWL C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWL C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWL C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWL H1 H(CHNN) +ZWL H2 H(CHNN) +ZWL H3 H(CHOO) +ZWL H4 H(CHOO) +ZWL H5 H(C[6a]C[6a]2) +ZWL H6 H(C[6a]C[6a]2) +ZWL H7 H(C[6a]C[6a]2) +ZWL H8 H(C[6a]C[6a]2) +ZWL H9 H(C[6a]C[6a]2) +ZWL H10 H(C[6a]C[6a]2) +ZWL H11 H(C[6a]C[6a]2) +ZWL H12 H(C[6a]C[6a]2) +ZWL H13 H(C[6a]C[6a]2) +ZWL H14 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZWL O4 RU2 SINGLE n 2.09 0.1 2.09 0.1 +ZWL RU2 N2 SINGLE n 2.09 0.09 2.09 0.09 +ZWL RU2 O2 SINGLE n 2.09 0.1 2.09 0.1 +ZWL O3 RU1 SINGLE n 2.09 0.1 2.09 0.1 +ZWL RU1 N1 SINGLE n 2.09 0.09 2.09 0.09 +ZWL RU1 O1 SINGLE n 2.09 0.1 2.09 0.1 +ZWL C20 C19 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWL C20 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWL C18 C19 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWL C9 C10 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWL C9 C8 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWL O4 C3 SINGLE n 1.399 0.0200 1.399 0.0200 +ZWL C10 C11 SINGLE y 1.376 0.0151 1.376 0.0151 +ZWL O3 C3 SINGLE n 1.399 0.0200 1.399 0.0200 +ZWL N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWL N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWL C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWL N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWL N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWL C17 C18 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWL C8 C13 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWL C16 C17 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWL C11 C12 DOUBLE y 1.377 0.0146 1.377 0.0146 +ZWL O2 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWL C13 C12 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWL O1 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWL C1 O8 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZWL C7 H1 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWL C7 H2 SINGLE n 1.092 0.0100 0.981 0.0173 +ZWL C3 H3 SINGLE n 1.092 0.0100 0.983 0.0164 +ZWL C3 H4 SINGLE n 1.092 0.0100 0.983 0.0164 +ZWL C20 H5 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWL C9 H6 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWL C10 H7 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWL C13 H8 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWL C16 H9 SINGLE n 1.085 0.0150 0.942 0.0189 +ZWL C17 H10 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWL C11 H11 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWL C12 H12 SINGLE n 1.085 0.0150 0.943 0.0195 +ZWL C18 H13 SINGLE n 1.085 0.0150 0.944 0.0170 +ZWL C19 H14 SINGLE n 1.085 0.0150 0.943 0.0195 + +loop_ +_chem_comp_angle.comp_id +_chem_comp_angle.atom_id_1 +_chem_comp_angle.atom_id_2 +_chem_comp_angle.atom_id_3 +_chem_comp_angle.value_angle +_chem_comp_angle.value_angle_esd +ZWL RU2 O4 C3 109.47 5.0 +ZWL RU2 N2 C15 119.0595 5.0 +ZWL RU2 N2 C7 119.0595 5.0 +ZWL RU2 O2 C1 109.47 5.0 +ZWL RU1 O3 C3 109.47 5.0 +ZWL RU1 N1 C7 119.0595 5.0 +ZWL RU1 N1 C8 119.0595 5.0 +ZWL RU1 O1 C1 109.47 5.0 +ZWL C7 N1 C8 121.881 3.00 +ZWL C15 N2 C7 121.881 3.00 +ZWL O2 C1 O1 120.000 2.46 +ZWL O2 C1 O8 120.000 2.46 +ZWL O1 C1 O8 120.000 2.46 +ZWL N2 C7 N1 111.808 3.00 +ZWL N2 C7 H1 109.454 1.50 +ZWL N2 C7 H2 109.454 1.50 +ZWL N1 C7 H1 109.454 1.50 +ZWL N1 C7 H2 109.454 1.50 +ZWL H1 C7 H2 108.281 2.24 +ZWL O4 C3 O3 109.961 3.00 +ZWL O4 C3 H3 109.611 2.15 +ZWL O4 C3 H4 109.611 2.15 +ZWL O3 C3 H3 109.611 2.15 +ZWL O3 C3 H4 109.611 2.15 +ZWL H3 C3 H4 108.220 3.00 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C19 H14 119.636 1.50 +ZWL C18 C19 H14 119.939 1.50 +ZWL O3 RU1 N1 180.0 5.0 +ZWL O3 RU1 O1 90.0 5.0 +ZWL N1 RU1 O1 90.0 5.0 +ZWL O4 RU2 N2 180.0 5.0 +ZWL O4 RU2 O2 90.0 5.0 +ZWL N2 RU2 O2 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZWL sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 +ZWL sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 +ZWL const_0 N2 C15 C20 C19 180.000 0.0 1 +ZWL const_1 C18 C19 C20 C15 0.000 0.0 1 +ZWL const_2 C11 C10 C9 C8 0.000 0.0 1 +ZWL const_3 N1 C8 C9 C10 180.000 0.0 1 +ZWL const_4 C9 C10 C11 C12 0.000 0.0 1 +ZWL const_5 N2 C15 C16 C17 180.000 0.0 1 +ZWL const_6 C12 C13 C8 N1 180.000 0.0 1 +ZWL const_7 C11 C12 C13 C8 0.000 0.0 1 +ZWL const_8 C15 C16 C17 C18 0.000 0.0 1 +ZWL const_9 C16 C17 C18 C19 0.000 0.0 1 +ZWL const_10 C10 C11 C12 C13 0.000 0.0 1 +ZWL const_11 C17 C18 C19 C20 0.000 0.0 1 +ZWL sp2_sp2_2 C20 C15 N2 C7 180.000 5.0 2 +ZWL sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZWL plan-4 RU2 0.060 +ZWL plan-4 N2 0.060 +ZWL plan-4 C15 0.060 +ZWL plan-4 C7 0.060 +ZWL plan-5 RU1 0.060 +ZWL plan-5 N1 0.060 +ZWL plan-5 C7 0.060 +ZWL plan-5 C8 0.060 +ZWL plan-1 C15 0.020 +ZWL plan-1 C16 0.020 +ZWL plan-1 C17 0.020 +ZWL plan-1 C18 0.020 +ZWL plan-1 C19 0.020 +ZWL plan-1 C20 0.020 +ZWL plan-1 H10 0.020 +ZWL plan-1 H13 0.020 +ZWL plan-1 H14 0.020 +ZWL plan-1 H5 0.020 +ZWL plan-1 H9 0.020 +ZWL plan-1 N2 0.020 +ZWL plan-2 C10 0.020 +ZWL plan-2 C11 0.020 +ZWL plan-2 C12 0.020 +ZWL plan-2 C13 0.020 +ZWL plan-2 C8 0.020 +ZWL plan-2 C9 0.020 +ZWL plan-2 H11 0.020 +ZWL plan-2 H12 0.020 +ZWL plan-2 H6 0.020 +ZWL plan-2 H7 0.020 +ZWL plan-2 H8 0.020 +ZWL plan-2 N1 0.020 +ZWL plan-3 C1 0.020 +ZWL plan-3 O1 0.020 +ZWL plan-3 O2 0.020 +ZWL plan-3 O8 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZWL ring-1 C20 YES +ZWL ring-1 C15 YES +ZWL ring-1 C16 YES +ZWL ring-1 C17 YES +ZWL ring-1 C18 YES +ZWL ring-1 C19 YES +ZWL ring-2 C9 YES +ZWL ring-2 C10 YES +ZWL ring-2 C8 YES +ZWL ring-2 C13 YES +ZWL ring-2 C11 YES +ZWL ring-2 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZWL acedrg 311 'dictionary generator' +ZWL 'acedrg_database' 12 'data source' +ZWL rdkit 2019.09.1 'Chemoinformatics tool' +ZWL servalcat 0.4.93 'optimization tool' +ZWL metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZWO.cif b/z/ZWO.cif new file mode 100644 index 0000000000..aa917dee1a --- /dev/null +++ b/z/ZWO.cif @@ -0,0 +1,352 @@ +data_comp_list +loop_ +_chem_comp.id +_chem_comp.three_letter_code +_chem_comp.name +_chem_comp.group +_chem_comp.number_atoms_all +_chem_comp.number_atoms_nh +_chem_comp.desc_level +ZWO ZWO Ru2(DPhF)(CO3)3 NON-POLYMER 39 27 . + +data_comp_ZWO +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.alt_atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.type_energy +_chem_comp_atom.charge +_chem_comp_atom.x +_chem_comp_atom.y +_chem_comp_atom.z +ZWO RU2 RU2 RU RU 4.00 -21.278 -17.563 -1.608 +ZWO RU1 RU1 RU RU 4.00 -19.544 -18.672 -0.748 +ZWO N1 N1 N N -1 -18.764 -18.825 -2.320 +ZWO C5 C5 C C 0 -19.372 -15.735 -0.504 +ZWO O6 O6 O OC -1 -20.404 -15.759 -1.265 +ZWO O1 O1 O OC -1 -20.614 -20.516 -0.985 +ZWO O2 O2 O OC -1 -22.206 -19.330 -1.931 +ZWO O5 O5 O OC -1 -18.565 -16.730 -0.470 +ZWO O3 O3 O OC -1 -20.417 -18.533 1.190 +ZWO O4 O4 O OC -1 -22.146 -17.530 0.222 +ZWO N2 N2 N N -1 -20.728 -17.534 -3.178 +ZWO C1 C1 C C 0 -21.847 -20.222 -1.095 +ZWO C7 C7 C CH2 0 -19.284 -17.863 -3.325 +ZWO C3 C3 C C 0 -21.400 -17.718 1.244 +ZWO O8 O8 O O 0 -22.717 -20.814 -0.371 +ZWO C20 C20 C CR16 0 -21.239 -16.837 -5.541 +ZWO C9 C9 C CR16 0 -17.396 -20.582 -1.420 +ZWO C10 C10 C CR16 0 -16.312 -21.439 -1.474 +ZWO C15 C15 C CR6 0 -21.609 -17.088 -4.198 +ZWO C8 C8 C CR6 0 -17.626 -19.657 -2.446 +ZWO O7 O7 O O 0 -19.146 -14.711 0.225 +ZWO C13 C13 C CR16 0 -16.720 -19.641 -3.532 +ZWO C16 C16 C CR16 0 -22.952 -16.887 -3.848 +ZWO C17 C17 C CR16 0 -23.871 -16.461 -4.790 +ZWO C11 C11 C CR16 0 -15.439 -21.402 -2.536 +ZWO C12 C12 C CR16 0 -15.642 -20.506 -3.558 +ZWO O9 O9 O O 0 -21.639 -17.085 2.328 +ZWO C18 C18 C CR16 0 -23.488 -16.222 -6.088 +ZWO C19 C19 C CR16 0 -22.178 -16.409 -6.461 +ZWO H1 H1 H H 0 -18.763 -17.033 -3.267 +ZWO H2 H2 H H 0 -19.133 -18.233 -4.219 +ZWO H3 H3 H H 0 -20.348 -16.959 -5.815 +ZWO H4 H4 H H 0 -17.984 -20.618 -0.687 +ZWO H5 H5 H H 0 -16.170 -22.053 -0.772 +ZWO H6 H6 H H 0 -16.843 -19.033 -4.239 +ZWO H7 H7 H H 0 -23.232 -17.049 -2.964 +ZWO H8 H8 H H 0 -24.770 -16.331 -4.536 +ZWO H9 H9 H H 0 -14.701 -21.989 -2.562 +ZWO H10 H10 H H 0 -15.044 -20.481 -4.287 +ZWO H11 H11 H H 0 -24.122 -15.929 -6.723 +ZWO H12 H12 H H 0 -21.915 -16.245 -7.352 + +loop_ +_chem_comp_acedrg.comp_id +_chem_comp_acedrg.atom_id +_chem_comp_acedrg.atom_type +ZWO N1 N(C[6a]C[6a]2)(CHHN) +ZWO C5 C(O)3 +ZWO O6 O(COO) +ZWO O1 O(COO) +ZWO O2 O(COO) +ZWO O5 O(COO) +ZWO O3 O(COO) +ZWO O4 O(COO) +ZWO N2 N(C[6a]C[6a]2)(CHHN) +ZWO C1 C(O)3 +ZWO C7 C(NC[6a])2(H)2 +ZWO C3 C(O)3 +ZWO O8 O(COO) +ZWO C20 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWO C9 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWO C10 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWO C15 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWO C8 C[6a](C[6a]C[6a]H)2(NC){1|C<3>,2|H<1>} +ZWO O7 O(COO) +ZWO C13 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWO C16 C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>} +ZWO C17 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWO C11 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWO C12 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWO O9 O(COO) +ZWO C18 C[6a](C[6a]C[6a]H)2(H){1|C<3>,2|H<1>} +ZWO C19 C[6a](C[6a]C[6a]H)2(H){1|C<3>,1|H<1>,1|N<2>} +ZWO H1 H(CHNN) +ZWO H2 H(CHNN) +ZWO H3 H(C[6a]C[6a]2) +ZWO H4 H(C[6a]C[6a]2) +ZWO H5 H(C[6a]C[6a]2) +ZWO H6 H(C[6a]C[6a]2) +ZWO H7 H(C[6a]C[6a]2) +ZWO H8 H(C[6a]C[6a]2) +ZWO H9 H(C[6a]C[6a]2) +ZWO H10 H(C[6a]C[6a]2) +ZWO H11 H(C[6a]C[6a]2) +ZWO H12 H(C[6a]C[6a]2) + +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.value_dist_nucleus +_chem_comp_bond.value_dist_nucleus_esd +_chem_comp_bond.value_dist +_chem_comp_bond.value_dist_esd +ZWO N2 RU2 SINGLE n 1.6 0.05 1.6 0.05 +ZWO N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +ZWO O6 RU2 SINGLE n 1.99 0.05 1.99 0.05 +ZWO RU2 O2 SINGLE n 1.99 0.05 1.99 0.05 +ZWO RU2 O4 SINGLE n 1.99 0.05 1.99 0.05 +ZWO O5 RU1 SINGLE n 2.1 0.1 2.1 0.1 +ZWO RU1 O1 SINGLE n 2.1 0.1 2.1 0.1 +ZWO RU1 O3 SINGLE n 2.1 0.1 2.1 0.1 +ZWO C18 C19 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWO C17 C18 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWO C20 C19 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWO C16 C17 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWO C20 C15 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWO C15 C16 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWO N2 C15 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWO C13 C12 DOUBLE y 1.383 0.0107 1.383 0.0107 +ZWO C11 C12 SINGLE y 1.377 0.0146 1.377 0.0146 +ZWO C8 C13 SINGLE y 1.396 0.0192 1.396 0.0192 +ZWO N2 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWO N1 C7 SINGLE n 1.473 0.0185 1.473 0.0185 +ZWO C10 C11 DOUBLE y 1.376 0.0151 1.376 0.0151 +ZWO N1 C8 SINGLE n 1.383 0.0200 1.383 0.0200 +ZWO C9 C8 DOUBLE y 1.396 0.0192 1.396 0.0192 +ZWO C9 C10 SINGLE y 1.383 0.0107 1.383 0.0107 +ZWO C5 O6 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO C5 O7 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZWO C5 O5 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO O2 C1 SINGLE n 1.277 0.0200 1.277 0.0200 +ZWO C1 O8 DOUBLE n 1.277 0.0200 1.277 0.0200 +ZWO O1 C1 SINGLE n 1.277 0.0200 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109.47 5.0 +ZWO RU2 O4 C3 109.47 5.0 +ZWO RU1 N1 C7 119.0595 5.0 +ZWO RU1 N1 C8 119.0595 5.0 +ZWO RU1 O5 C5 109.47 5.0 +ZWO RU1 O1 C1 109.47 5.0 +ZWO RU1 O3 C3 109.47 5.0 +ZWO C7 N1 C8 121.881 3.00 +ZWO O6 C5 O7 120.000 2.46 +ZWO O6 C5 O5 120.000 2.46 +ZWO O7 C5 O5 120.000 2.46 +ZWO C15 N2 C7 121.881 3.00 +ZWO O2 C1 O8 120.000 2.46 +ZWO O2 C1 O1 120.000 2.46 +ZWO O8 C1 O1 120.000 2.46 +ZWO N2 C7 N1 111.808 3.00 +ZWO N2 C7 H1 109.454 1.50 +ZWO N2 C7 H2 109.454 1.50 +ZWO N1 C7 H1 109.454 1.50 +ZWO N1 C7 H2 109.454 1.50 +ZWO H1 C7 H2 108.281 2.24 +ZWO O4 C3 O3 120.000 2.46 +ZWO O4 C3 O9 120.000 2.46 +ZWO O3 C3 O9 120.000 2.46 +ZWO C19 C20 C15 120.173 1.50 +ZWO C19 C20 H3 120.071 1.50 +ZWO C15 C20 H3 119.759 1.50 +ZWO C8 C9 C10 120.173 1.50 +ZWO C8 C9 H4 119.759 1.50 +ZWO C10 C9 H4 120.071 1.50 +ZWO C11 C10 C9 120.425 1.50 +ZWO C11 C10 H5 119.939 1.50 +ZWO C9 C10 H5 119.636 1.50 +ZWO C20 C15 C16 118.975 1.62 +ZWO C20 C15 N2 120.513 3.00 +ZWO C16 C15 N2 120.513 3.00 +ZWO C13 C8 N1 120.513 3.00 +ZWO C13 C8 C9 118.975 1.62 +ZWO N1 C8 C9 120.513 3.00 +ZWO C12 C13 C8 120.173 1.50 +ZWO C12 C13 H6 120.071 1.50 +ZWO C8 C13 H6 119.759 1.50 +ZWO C17 C16 C15 120.173 1.50 +ZWO C17 C16 H7 120.071 1.50 +ZWO C15 C16 H7 119.759 1.50 +ZWO C18 C17 C16 120.425 1.50 +ZWO C18 C17 H8 119.939 1.50 +ZWO C16 C17 H8 119.636 1.50 +ZWO C12 C11 C10 119.822 1.50 +ZWO C12 C11 H9 120.089 1.50 +ZWO C10 C11 H9 120.089 1.50 +ZWO C13 C12 C11 120.425 1.50 +ZWO C13 C12 H10 119.636 1.50 +ZWO C11 C12 H10 119.939 1.50 +ZWO C19 C18 C17 119.822 1.50 +ZWO C19 C18 H11 120.089 1.50 +ZWO C17 C18 H11 120.089 1.50 +ZWO C18 C19 C20 120.425 1.50 +ZWO C18 C19 H12 119.939 1.50 +ZWO C20 C19 H12 119.636 1.50 +ZWO O1 RU1 N1 90.0 5.0 +ZWO O1 RU1 O5 180.0 5.0 +ZWO O1 RU1 O3 90.0 5.0 +ZWO N1 RU1 O5 90.0 5.0 +ZWO N1 RU1 O3 180.0 5.0 +ZWO O5 RU1 O3 90.0 5.0 +ZWO O2 RU2 N2 90.0 5.0 +ZWO O2 RU2 O6 180.0 5.0 +ZWO O2 RU2 O4 90.0 5.0 +ZWO N2 RU2 O6 90.0 5.0 +ZWO N2 RU2 O4 180.0 5.0 +ZWO O6 RU2 O4 90.0 5.0 + +loop_ +_chem_comp_tor.comp_id +_chem_comp_tor.id +_chem_comp_tor.atom_id_1 +_chem_comp_tor.atom_id_2 +_chem_comp_tor.atom_id_3 +_chem_comp_tor.atom_id_4 +_chem_comp_tor.value_angle +_chem_comp_tor.value_angle_esd +_chem_comp_tor.period +ZWO sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 +ZWO sp2_sp2_1 C13 C8 N1 C7 180.000 5.0 2 +ZWO const_0 N2 C15 C20 C19 180.000 0.0 1 +ZWO const_1 C18 C19 C20 C15 0.000 0.0 1 +ZWO const_2 C11 C10 C9 C8 0.000 0.0 1 +ZWO const_3 N1 C8 C9 C10 180.000 0.0 1 +ZWO const_4 C9 C10 C11 C12 0.000 0.0 1 +ZWO const_5 N2 C15 C16 C17 180.000 0.0 1 +ZWO const_6 C12 C13 C8 N1 180.000 0.0 1 +ZWO const_7 C11 C12 C13 C8 0.000 0.0 1 +ZWO const_8 C15 C16 C17 C18 0.000 0.0 1 +ZWO const_9 C16 C17 C18 C19 0.000 0.0 1 +ZWO const_10 C10 C11 C12 C13 0.000 0.0 1 +ZWO const_11 C17 C18 C19 C20 0.000 0.0 1 +ZWO sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 +ZWO sp2_sp2_2 C20 C15 N2 C7 180.000 5.0 2 + +loop_ +_chem_comp_plane_atom.comp_id +_chem_comp_plane_atom.plane_id +_chem_comp_plane_atom.atom_id +_chem_comp_plane_atom.dist_esd +ZWO plan-6 RU2 0.060 +ZWO plan-6 N2 0.060 +ZWO plan-6 C15 0.060 +ZWO plan-6 C7 0.060 +ZWO plan-7 RU1 0.060 +ZWO plan-7 N1 0.060 +ZWO plan-7 C7 0.060 +ZWO plan-7 C8 0.060 +ZWO plan-1 C15 0.020 +ZWO plan-1 C16 0.020 +ZWO plan-1 C17 0.020 +ZWO plan-1 C18 0.020 +ZWO plan-1 C19 0.020 +ZWO plan-1 C20 0.020 +ZWO plan-1 H11 0.020 +ZWO plan-1 H12 0.020 +ZWO plan-1 H3 0.020 +ZWO plan-1 H7 0.020 +ZWO plan-1 H8 0.020 +ZWO plan-1 N2 0.020 +ZWO plan-2 C10 0.020 +ZWO plan-2 C11 0.020 +ZWO plan-2 C12 0.020 +ZWO plan-2 C13 0.020 +ZWO plan-2 C8 0.020 +ZWO plan-2 C9 0.020 +ZWO plan-2 H10 0.020 +ZWO plan-2 H4 0.020 +ZWO plan-2 H5 0.020 +ZWO plan-2 H6 0.020 +ZWO plan-2 H9 0.020 +ZWO plan-2 N1 0.020 +ZWO plan-3 C5 0.020 +ZWO plan-3 O5 0.020 +ZWO plan-3 O6 0.020 +ZWO plan-3 O7 0.020 +ZWO plan-4 C1 0.020 +ZWO plan-4 O1 0.020 +ZWO plan-4 O2 0.020 +ZWO plan-4 O8 0.020 +ZWO plan-5 C3 0.020 +ZWO plan-5 O3 0.020 +ZWO plan-5 O4 0.020 +ZWO plan-5 O9 0.020 + +loop_ +_chem_comp_ring_atom.comp_id +_chem_comp_ring_atom.ring_serial_number +_chem_comp_ring_atom.atom_id +_chem_comp_ring_atom.is_aromatic_ring +ZWO ring-1 C20 YES +ZWO ring-1 C15 YES +ZWO ring-1 C16 YES +ZWO ring-1 C17 YES +ZWO ring-1 C18 YES +ZWO ring-1 C19 YES +ZWO ring-2 C9 YES +ZWO ring-2 C10 YES +ZWO ring-2 C8 YES +ZWO ring-2 C13 YES +ZWO ring-2 C11 YES +ZWO ring-2 C12 YES + +loop_ +_acedrg_chem_comp_descriptor.comp_id +_acedrg_chem_comp_descriptor.program_name +_acedrg_chem_comp_descriptor.program_version +_acedrg_chem_comp_descriptor.type +ZWO acedrg 311 'dictionary generator' +ZWO 'acedrg_database' 12 'data source' +ZWO rdkit 2019.09.1 'Chemoinformatics tool' +ZWO servalcat 0.4.93 'optimization tool' +ZWO metalCoord 0.1.63 'metal coordination analysis' diff --git a/z/ZXE.cif b/z/ZXE.cif index d80c9d742d..a0e07ac78b 100644 --- a/z/ZXE.cif +++ b/z/ZXE.cif @@ -10,7 +10,6 @@ _chem_comp.desc_level ZXE ZXE "Ru2(DPhF)(CO3)2(Formate) " NON-POLYMER 40 26 . data_comp_ZXE - loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id @@ -21,48 +20,48 @@ _chem_comp_atom.charge _chem_comp_atom.x _chem_comp_atom.y _chem_comp_atom.z -ZXE RU1 RU1 RU RU 4.00 -28.201 2.655 -24.087 -ZXE RU2 RU2 RU RU 4.00 -26.216 2.606 -24.356 -ZXE N1 N1 N N -1 -28.508 1.179 -24.963 -ZXE C5 C5 C CH2 0 -26.768 1.857 -21.659 -ZXE O6 O6 O OC -1 -25.781 1.656 -22.630 -ZXE O1 O1 O OC -1 -28.598 3.703 -25.824 -ZXE O2 O2 O OC -1 -26.405 3.683 -26.046 -ZXE O5 O5 O OC -1 -28.021 1.603 -22.224 -ZXE O3 O3 O OC -1 -28.142 4.454 -23.057 -ZXE O4 O4 O OC -1 -25.975 4.364 -23.415 -ZXE N2 N2 N N -1 -26.090 1.162 -25.188 -ZXE C1 C1 C C 0 -27.567 3.633 -26.568 -ZXE C7 C7 C CH2 0 -27.304 0.334 -25.038 -ZXE C3 C3 C C 0 -27.060 5.032 -23.396 -ZXE O8 O8 O O 0 -27.696 3.513 -27.833 -ZXE C20 C20 C CR16 0 -24.090 -0.219 -25.329 -ZXE C9 C9 C CR16 0 -29.968 0.847 -26.876 -ZXE C10 C10 C CR16 0 -31.197 0.468 -27.383 -ZXE C15 C15 C CR6 0 -24.983 0.698 -25.897 -ZXE C8 C8 C CR6 0 -29.733 0.804 -25.497 -ZXE C13 C13 C CR16 0 -30.761 0.380 -24.654 -ZXE C16 C16 C CR16 0 -24.748 1.137 -27.202 -ZXE C17 C17 C CR16 0 -23.652 0.675 -27.908 -ZXE C11 C11 C CR16 0 -32.202 0.051 -26.541 -ZXE C12 C12 C CR16 0 -31.984 0.007 -25.181 -ZXE O9 O9 O O 0 -27.062 6.270 -23.712 -ZXE C18 C18 C CR16 0 -22.783 -0.226 -27.338 -ZXE C19 C19 C CR16 0 -23.003 -0.672 -26.054 -ZXE H1 H1 H H 0 -26.732 2.784 -21.333 -ZXE H2 H2 H H 0 -26.617 1.252 -20.899 -ZXE H3 H3 H H 0 -27.232 -0.204 -24.221 -ZXE H4 H4 H H 0 -27.381 -0.278 -25.802 -ZXE H5 H5 H H 0 -24.235 -0.530 -24.452 -ZXE H6 H6 H H 0 -29.284 1.131 -27.458 -ZXE H7 H7 H H 0 -31.346 0.499 -28.314 -ZXE H8 H8 H H 0 -30.619 0.347 -23.723 -ZXE H9 H9 H H 0 -25.338 1.754 -27.600 -ZXE H10 H10 H H 0 -23.502 0.981 -28.788 -ZXE H11 H11 H H 0 -33.039 -0.205 -26.893 -ZXE H12 H12 H H 0 -32.672 -0.280 -24.604 -ZXE H13 H13 H H 0 -22.037 -0.537 -27.826 -ZXE H14 H14 H H 0 -22.406 -1.289 -25.662 +ZXE RU2 RU2 RU RU 4.00 -26.188 2.436 -24.748 +ZXE RU1 RU1 RU RU 4.00 -28.312 2.497 -24.325 +ZXE N1 N1 N N -1 -28.580 0.902 -25.003 +ZXE C5 C5 C CH2 0 -26.706 2.013 -21.915 +ZXE O6 O6 O OC -1 -25.720 1.809 -22.889 +ZXE O1 O1 O OC -1 -28.668 3.396 -26.254 +ZXE O2 O2 O OC -1 -26.525 3.008 -26.657 +ZXE O5 O5 O OC -1 -27.961 1.636 -22.408 +ZXE O3 O3 O OC -1 -28.106 4.421 -23.461 +ZXE O4 O4 O OC -1 -25.992 4.357 -24.135 +ZXE N2 N2 N N -1 -26.101 0.886 -25.271 +ZXE C1 C1 C C 0 -27.590 3.677 -26.876 +ZXE C7 C7 C CH2 0 -27.341 0.086 -25.099 +ZXE C3 C3 C C 0 -27.047 5.022 -23.847 +ZXE O8 O8 O O 0 -27.576 4.636 -27.720 +ZXE C20 C20 C CR16 0 -24.564 -0.892 -26.154 +ZXE C9 C9 C CR16 0 -30.229 -0.478 -26.307 +ZXE C10 C10 C CR16 0 -31.544 -0.679 -26.682 +ZXE C15 C15 C CR6 0 -24.851 0.435 -25.758 +ZXE C8 C8 C CR6 0 -29.881 0.601 -25.464 +ZXE C13 C13 C CR16 0 -30.916 1.422 -24.995 +ZXE C16 C16 C CR16 0 -23.817 1.379 -25.847 +ZXE C17 C17 C CR16 0 -22.567 1.013 -26.315 +ZXE C11 C11 C CR16 0 -32.538 0.150 -26.220 +ZXE C12 C12 C CR16 0 -32.224 1.195 -25.382 +ZXE O9 O9 O O 0 -27.041 6.296 -23.946 +ZXE C18 C18 C CR16 0 -22.312 -0.283 -26.697 +ZXE C19 C19 C CR16 0 -23.306 -1.230 -26.617 +ZXE H1 H1 H H 0 -26.723 2.961 -21.656 +ZXE H2 H2 H H 0 -26.494 1.482 -21.115 +ZXE H3 H3 H H 0 -27.257 -0.458 -24.287 +ZXE H4 H4 H H 0 -27.422 -0.534 -25.851 +ZXE H5 H5 H H 0 -25.232 -1.553 -26.107 +ZXE H6 H6 H H 0 -29.560 -1.050 -26.639 +ZXE H7 H7 H H 0 -31.759 -1.396 -27.256 +ZXE H8 H8 H H 0 -30.716 2.142 -24.423 +ZXE H9 H9 H H 0 -23.975 2.270 -25.592 +ZXE H10 H10 H H 0 -21.884 1.660 -26.371 +ZXE H11 H11 H H 0 -33.434 0.002 -26.478 +ZXE H12 H12 H H 0 -32.907 1.763 -25.066 +ZXE H13 H13 H H 0 -21.456 -0.523 -27.013 +ZXE H14 H14 H H 0 -23.130 -2.118 -26.879 loop_ _chem_comp_acedrg.comp_id @@ -119,16 +118,14 @@ _chem_comp_bond.value_dist_nucleus _chem_comp_bond.value_dist_nucleus_esd _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd -ZXE O2 RU2 SING n 1.99 0.05 1.99 0.05 -ZXE O1 RU1 SING n 2.1 0.1 2.1 0.1 -ZXE N2 RU2 SING n 1.6 0.05 1.6 0.05 -ZXE N1 RU1 SING n 1.74 0.04 1.74 0.04 -ZXE RU2 RU1 SING n 2.0 0.01 2.0 0.01 -ZXE RU2 RU1 SING n 2.0 0.01 2.0 0.01 -ZXE RU2 O4 SING n 1.99 0.05 1.99 0.05 -ZXE RU2 O6 SING n 1.99 0.05 1.99 0.05 -ZXE RU1 O3 SING n 2.1 0.1 2.1 0.1 -ZXE RU1 O5 SING n 2.1 0.1 2.1 0.1 +ZXE O2 RU2 SINGLE n 1.99 0.05 1.99 0.05 +ZXE O1 RU1 SINGLE n 2.1 0.1 2.1 0.1 +ZXE N2 RU2 SINGLE n 1.6 0.05 1.6 0.05 +ZXE N1 RU1 SINGLE n 1.74 0.04 1.74 0.04 +ZXE RU2 O4 SINGLE n 1.99 0.05 1.99 0.05 +ZXE RU2 O6 SINGLE n 1.99 0.05 1.99 0.05 +ZXE RU1 O3 SINGLE n 2.1 0.1 2.1 0.1 +ZXE RU1 O5 SINGLE n 2.1 0.1 2.1 0.1 ZXE C1 O8 DOUBLE n 1.277 0.0200 1.277 0.0200 ZXE C9 C10 DOUBLE y 1.383 0.0107 1.383 0.0107 ZXE C10 C11 SINGLE y 1.376 0.0151 1.376 0.0151 @@ -175,80 +172,84 @@ _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd -ZXE RU2 O2 C1 109.47 5.0 -ZXE RU2 O4 C3 109.47 5.0 -ZXE RU2 O6 C5 109.47 5.0 -ZXE RU1 O1 C1 109.47 5.0 -ZXE RU1 O3 C3 109.47 5.0 -ZXE RU1 O5 C5 109.47 5.0 -ZXE C8 N1 C7 121.881 3.00 -ZXE O6 C5 O5 109.961 3.00 -ZXE O6 C5 H1 109.611 2.15 -ZXE O6 C5 H2 109.611 2.15 -ZXE O5 C5 H1 109.611 2.15 -ZXE O5 C5 H2 109.611 2.15 -ZXE H1 C5 H2 108.220 3.00 -ZXE C15 N2 C7 121.881 3.00 -ZXE O8 C1 O2 120.000 2.46 -ZXE O8 C1 O1 120.000 2.46 -ZXE O2 C1 O1 120.000 2.46 -ZXE N2 C7 N1 111.808 3.00 -ZXE N2 C7 H3 109.454 1.50 -ZXE N2 C7 H4 109.454 1.50 -ZXE N1 C7 H3 109.454 1.50 -ZXE N1 C7 H4 109.454 1.50 -ZXE H3 C7 H4 108.281 2.24 -ZXE O4 C3 O3 120.000 2.46 -ZXE O4 C3 O9 120.000 2.46 -ZXE O3 C3 O9 120.000 2.46 -ZXE C15 C20 C19 120.173 1.50 -ZXE C15 C20 H5 119.759 1.50 -ZXE C19 C20 H5 120.071 1.50 -ZXE C10 C9 C8 120.173 1.50 -ZXE C10 C9 H6 120.071 1.50 -ZXE C8 C9 H6 119.759 1.50 -ZXE C9 C10 C11 120.425 1.50 -ZXE C9 C10 H7 119.636 1.50 -ZXE C11 C10 H7 119.939 1.50 -ZXE C16 C15 N2 120.513 3.00 -ZXE C16 C15 C20 118.975 1.62 -ZXE N2 C15 C20 120.513 3.00 -ZXE C9 C8 N1 120.513 3.00 -ZXE C9 C8 C13 118.975 1.62 -ZXE N1 C8 C13 120.513 3.00 -ZXE C8 C13 C12 120.173 1.50 -ZXE C8 C13 H8 119.759 1.50 -ZXE C12 C13 H8 120.071 1.50 -ZXE C17 C16 C15 120.173 1.50 -ZXE C17 C16 H9 120.071 1.50 -ZXE C15 C16 H9 119.759 1.50 -ZXE C16 C17 C18 120.425 1.50 -ZXE C16 C17 H10 119.636 1.50 -ZXE C18 C17 H10 119.939 1.50 -ZXE C10 C11 C12 119.822 1.50 -ZXE C10 C11 H11 120.089 1.50 -ZXE C12 C11 H11 120.089 1.50 -ZXE C11 C12 C13 120.425 1.50 -ZXE C11 C12 H12 119.939 1.50 -ZXE C13 C12 H12 119.636 1.50 -ZXE C17 C18 C19 119.822 1.50 -ZXE C17 C18 H13 120.089 1.50 -ZXE C19 C18 H13 120.089 1.50 -ZXE C18 C19 C20 120.425 1.50 -ZXE C18 C19 H14 119.939 1.50 -ZXE C20 C19 H14 119.636 1.50 -ZXE N1 RU1 O1 90.0 5.0 -ZXE N1 RU1 O5 90.0 5.0 -ZXE N1 RU1 O3 180.0 5.0 -ZXE O1 RU1 O5 180.0 5.0 -ZXE O1 RU1 O3 90.0 5.0 -ZXE O5 RU1 O3 90.0 5.0 -ZXE O6 RU2 O2 180.0 5.0 -ZXE O6 RU2 O4 90.0 5.0 -ZXE O6 RU2 N2 90.0 5.0 -ZXE O2 RU2 O4 90.0 5.0 -ZXE O2 RU2 N2 90.0 5.0 -ZXE O4 RU2 N2 180.0 5.0 +ZXE RU2 O2 C1 109.47 5.0 +ZXE RU2 N2 C15 119.0595 5.0 +ZXE RU2 N2 C7 119.0595 5.0 +ZXE RU2 O4 C3 109.47 5.0 +ZXE RU2 O6 C5 109.47 5.0 +ZXE RU1 O1 C1 109.47 5.0 +ZXE RU1 N1 C8 119.0595 5.0 +ZXE RU1 N1 C7 119.0595 5.0 +ZXE RU1 O3 C3 109.47 5.0 +ZXE RU1 O5 C5 109.47 5.0 +ZXE C8 N1 C7 121.881 3.00 +ZXE O6 C5 O5 109.961 3.00 +ZXE O6 C5 H1 109.611 2.15 +ZXE O6 C5 H2 109.611 2.15 +ZXE O5 C5 H1 109.611 2.15 +ZXE O5 C5 H2 109.611 2.15 +ZXE H1 C5 H2 108.220 3.00 +ZXE C15 N2 C7 121.881 3.00 +ZXE O8 C1 O2 120.000 2.46 +ZXE O8 C1 O1 120.000 2.46 +ZXE O2 C1 O1 120.000 2.46 +ZXE N2 C7 N1 111.808 3.00 +ZXE N2 C7 H3 109.454 1.50 +ZXE N2 C7 H4 109.454 1.50 +ZXE N1 C7 H3 109.454 1.50 +ZXE N1 C7 H4 109.454 1.50 +ZXE H3 C7 H4 108.281 2.24 +ZXE O4 C3 O3 120.000 2.46 +ZXE O4 C3 O9 120.000 2.46 +ZXE O3 C3 O9 120.000 2.46 +ZXE C15 C20 C19 120.173 1.50 +ZXE C15 C20 H5 119.759 1.50 +ZXE C19 C20 H5 120.071 1.50 +ZXE C10 C9 C8 120.173 1.50 +ZXE C10 C9 H6 120.071 1.50 +ZXE C8 C9 H6 119.759 1.50 +ZXE C9 C10 C11 120.425 1.50 +ZXE C9 C10 H7 119.636 1.50 +ZXE C11 C10 H7 119.939 1.50 +ZXE C16 C15 N2 120.513 3.00 +ZXE C16 C15 C20 118.975 1.62 +ZXE N2 C15 C20 120.513 3.00 +ZXE C9 C8 N1 120.513 3.00 +ZXE C9 C8 C13 118.975 1.62 +ZXE N1 C8 C13 120.513 3.00 +ZXE C8 C13 C12 120.173 1.50 +ZXE C8 C13 H8 119.759 1.50 +ZXE C12 C13 H8 120.071 1.50 +ZXE C17 C16 C15 120.173 1.50 +ZXE C17 C16 H9 120.071 1.50 +ZXE C15 C16 H9 119.759 1.50 +ZXE C16 C17 C18 120.425 1.50 +ZXE C16 C17 H10 119.636 1.50 +ZXE C18 C17 H10 119.939 1.50 +ZXE C10 C11 C12 119.822 1.50 +ZXE C10 C11 H11 120.089 1.50 +ZXE C12 C11 H11 120.089 1.50 +ZXE C11 C12 C13 120.425 1.50 +ZXE C11 C12 H12 119.939 1.50 +ZXE C13 C12 H12 119.636 1.50 +ZXE C17 C18 C19 119.822 1.50 +ZXE C17 C18 H13 120.089 1.50 +ZXE C19 C18 H13 120.089 1.50 +ZXE C18 C19 C20 120.425 1.50 +ZXE C18 C19 H14 119.939 1.50 +ZXE C20 C19 H14 119.636 1.50 +ZXE N1 RU1 O1 90.0 5.0 +ZXE N1 RU1 O5 90.0 5.0 +ZXE N1 RU1 O3 180.0 5.0 +ZXE O1 RU1 O5 180.0 5.0 +ZXE O1 RU1 O3 90.0 5.0 +ZXE O5 RU1 O3 90.0 5.0 +ZXE O6 RU2 O2 180.0 5.0 +ZXE O6 RU2 O4 90.0 5.0 +ZXE O6 RU2 N2 90.0 5.0 +ZXE O2 RU2 O4 90.0 5.0 +ZXE O2 RU2 N2 90.0 5.0 +ZXE O4 RU2 N2 180.0 5.0 loop_ _chem_comp_tor.comp_id @@ -260,40 +261,36 @@ _chem_comp_tor.atom_id_4 _chem_comp_tor.value_angle _chem_comp_tor.value_angle_esd _chem_comp_tor.period -ZXE sp2_sp3_5 C8 N1 C7 N2 120.000 20.0 6 -ZXE sp2_sp2_51 C9 C8 N1 C7 180.000 5.0 2 -ZXE const_21 C16 C15 C20 C19 0.000 0.0 1 -ZXE const_24 N2 C15 C20 H5 0.000 0.0 1 -ZXE const_47 C18 C19 C20 C15 0.000 0.0 1 -ZXE const_50 H14 C19 C20 H5 0.000 0.0 1 -ZXE const_sp2_sp2_1 C11 C10 C9 C8 0.000 0.0 1 -ZXE const_sp2_sp2_4 H7 C10 C9 H6 0.000 0.0 1 -ZXE const_41 C13 C8 C9 C10 0.000 0.0 1 -ZXE const_44 N1 C8 C9 H6 0.000 0.0 1 -ZXE const_sp2_sp2_5 C9 C10 C11 C12 0.000 0.0 1 -ZXE const_sp2_sp2_8 H7 C10 C11 H11 0.000 0.0 1 -ZXE const_25 C20 C15 C16 C17 0.000 0.0 1 -ZXE const_28 N2 C15 C16 H9 0.000 0.0 1 -ZXE const_17 C12 C13 C8 C9 0.000 0.0 1 -ZXE const_20 H8 C13 C8 N1 0.000 0.0 1 -ZXE const_13 C11 C12 C13 C8 0.000 0.0 1 -ZXE const_16 H12 C12 C13 H8 0.000 0.0 1 -ZXE const_29 C15 C16 C17 C18 0.000 0.0 1 -ZXE const_32 H9 C16 C17 H10 0.000 0.0 1 -ZXE const_33 C16 C17 C18 C19 0.000 0.0 1 -ZXE const_36 H10 C17 C18 H13 0.000 0.0 1 -ZXE const_sp2_sp2_9 C10 C11 C12 C13 0.000 0.0 1 -ZXE const_12 H11 C11 C12 H12 0.000 0.0 1 -ZXE const_37 C17 C18 C19 C20 0.000 0.0 1 -ZXE const_40 H13 C18 C19 H14 0.000 0.0 1 -ZXE sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 -ZXE sp2_sp2_45 C16 C15 N2 C7 180.000 5.0 2 +ZXE sp2_sp3_1 C8 N1 C7 N2 120.000 20.0 6 +ZXE sp2_sp2_1 C9 C8 N1 C7 180.000 5.0 2 +ZXE const_0 N2 C15 C20 C19 180.000 0.0 1 +ZXE const_1 C18 C19 C20 C15 0.000 0.0 1 +ZXE const_2 C11 C10 C9 C8 0.000 0.0 1 +ZXE const_3 N1 C8 C9 C10 180.000 0.0 1 +ZXE const_4 C9 C10 C11 C12 0.000 0.0 1 +ZXE const_5 N2 C15 C16 C17 180.000 0.0 1 +ZXE const_6 C12 C13 C8 N1 180.000 0.0 1 +ZXE const_7 C11 C12 C13 C8 0.000 0.0 1 +ZXE const_8 C15 C16 C17 C18 0.000 0.0 1 +ZXE const_9 C16 C17 C18 C19 0.000 0.0 1 +ZXE const_10 C10 C11 C12 C13 0.000 0.0 1 +ZXE const_11 C17 C18 C19 C20 0.000 0.0 1 +ZXE sp2_sp3_2 C15 N2 C7 N1 120.000 20.0 6 +ZXE sp2_sp2_2 C16 C15 N2 C7 180.000 5.0 2 loop_ _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.atom_id _chem_comp_plane_atom.dist_esd +ZXE plan-5 RU2 0.060 +ZXE plan-5 N2 0.060 +ZXE plan-5 C15 0.060 +ZXE plan-5 C7 0.060 +ZXE plan-6 RU1 0.060 +ZXE plan-6 N1 0.060 +ZXE plan-6 C8 0.060 +ZXE plan-6 C7 0.060 ZXE plan-1 C15 0.020 ZXE plan-1 C16 0.020 ZXE plan-1 C17 0.020 @@ -350,14 +347,8 @@ _acedrg_chem_comp_descriptor.comp_id _acedrg_chem_comp_descriptor.program_name _acedrg_chem_comp_descriptor.program_version _acedrg_chem_comp_descriptor.type -ZXE acedrg 290 "dictionary generator" -ZXE acedrg_database 12 "data source" -ZXE rdkit 2019.09.1 "Chemoinformatics tool" -ZXE servalcat 0.4.62 'optimization tool' - -loop_ -_pdbx_chem_comp_description_generator.comp_id -_pdbx_chem_comp_description_generator.program_name -_pdbx_chem_comp_description_generator.program_version -_pdbx_chem_comp_description_generator.descriptor -ZXE servalcat 0.4.62 'optimization tool' +ZXE acedrg 311 'dictionary generator' +ZXE 'acedrg_database' 12 'data source' +ZXE rdkit 2019.09.1 'Chemoinformatics tool' +ZXE servalcat 0.4.93 'optimization tool' +ZXE metalCoord 0.1.63 'metal coordination analysis' From 23ad9186d4d7a258e20a6199e4d9ab7ce8729c70 Mon Sep 17 00:00:00 2001 From: Keitaro Yamashita Date: Thu, 14 Nov 2024 23:08:51 +0900 Subject: [PATCH 11/11] fixed errors --- a/AVC.cif | 2 +- f/FLL.cif | 76 -------------------------------------- l/LOS.cif | 85 ------------------------------------------- list/mon_lib_list.cif | 2 +- r/RHL.cif | 68 ---------------------------------- 5 files changed, 2 insertions(+), 231 deletions(-) diff --git a/a/AVC.cif b/a/AVC.cif index 6264eb86c9..89da0d3a51 100644 --- a/a/AVC.cif +++ b/a/AVC.cif @@ -47,7 +47,7 @@ AVC C2 C2 C CR16 0 5.065 0.611 -1.330 AVC N3 N3 N NRD6 0 3.779 0.284 -1.262 AVC C4 C4 C CR56 0 3.126 1.071 -0.390 AVC "H5'" H5' H H 0 -3.268 -0.134 0.877 -AVC "H5''" 'H5'' H H 0 -2.295 1.113 1.172 +AVC "H5''" H5'' H H 0 -2.295 1.113 1.172 AVC "H4'" H4' H H 0 -1.815 -0.749 -0.931 AVC "H3'" H3' H H 0 -0.688 -0.919 1.710 AVC "H2'" H2' H H 0 1.365 -1.254 0.892 diff --git a/f/FLL.cif b/f/FLL.cif index 34ee394bcb..8015b1735c 100644 --- a/f/FLL.cif +++ b/f/FLL.cif @@ -157,82 +157,6 @@ FLL C36 C40 . ADD FLL C35 C34 . ADD FLL C30 C25 . ADD -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -FLL O41 n/a C33 START -FLL C33 O41 C32 . -FLL N22 C33 C34 . -FLL HN22 N22 . . -FLL C34 N22 O42 . -FLL O42 C34 . . -FLL C32 C33 C31 . -FLL C35 C32 C36 . -FLL C36 C35 C37 . -FLL C37 C36 C38 . -FLL H37 C37 . . -FLL C38 C37 F2 . -FLL F2 C38 . . -FLL C31 C32 C30 . -FLL C24 C31 C40 . -FLL C40 C24 N23 . -FLL N23 C40 C39 . -FLL C39 N23 H39 . -FLL H39 C39 . . -FLL C30 C31 C29 . -FLL C29 C30 C28 . -FLL H29 C29 . . -FLL C28 C29 C27 . -FLL O1 C28 HO1 . -FLL HO1 O1 . . -FLL C27 C28 C26 . -FLL H27 C27 . . -FLL C26 C27 C25 . -FLL H26 C26 . . -FLL C25 C26 N21 . -FLL N21 C25 RU20 . -FLL RU20 N21 N15 . -FLL CL17 RU20 . . -FLL C13 RU20 O14 . -FLL O14 C13 . . -FLL N15 RU20 C7 . -FLL C18 N15 C5 . -FLL C5 C18 C6 . -FLL H5 C5 . . -FLL C6 C5 C4 . -FLL H6 C6 . . -FLL C4 C6 C3 . -FLL H4 C4 . . -FLL C3 C4 C19 . -FLL H3 C3 . . -FLL C19 C3 H19 . -FLL H19 C19 . . -FLL C7 N15 C8 . -FLL H7 C7 . . -FLL H7A C7 . . -FLL C8 C7 C9 . -FLL N16 C8 . . -FLL C9 C8 C10 . -FLL H9 C9 . . -FLL C10 C9 C12 . -FLL H10 C10 . . -FLL C12 C10 C11 . -FLL H12 C12 . . -FLL C11 C12 H11 . -FLL H11 C11 . END -FLL C38 C39 . ADD -FLL N23 RU20 . ADD -FLL RU20 N16 . ADD -FLL N21 C24 . ADD -FLL N16 C11 . ADD -FLL C18 C19 . ADD -FLL C36 C40 . ADD -FLL C35 C34 . ADD -FLL C30 C25 . ADD - loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/l/LOS.cif b/l/LOS.cif index 646cebc2f0..23da18f574 100644 --- a/l/LOS.cif +++ b/l/LOS.cif @@ -155,91 +155,6 @@ LOS N26 C27 . ADD LOS C32 C33 . ADD LOS CG CD2 . ADD -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -LOS HE21 n/a NE2 START -LOS NE2 HE21 CE1 . -LOS CD2 NE2 HD21 . -LOS HD22 CD2 . . -LOS HD21 CD2 . . -LOS CE1 NE2 ND1 . -LOS HE11 CE1 . . -LOS HE12 CE1 . . -LOS ND1 CE1 OS . -LOS CG ND1 HG1 . -LOS HG2 CG . . -LOS HG1 CG . . -LOS OS ND1 N13 . -LOS N37 OS C32 . -LOS C36 N37 C35 . -LOS H361 C36 . . -LOS H362 C36 . . -LOS C35 C36 C34 . -LOS H351 C35 . . -LOS H352 C35 . . -LOS C34 C35 C33 . -LOS H341 C34 . . -LOS H342 C34 . . -LOS C33 C34 H33A . -LOS H33B C33 . . -LOS H33A C33 . . -LOS C32 N37 C31 . -LOS H332 C32 . . -LOS C31 C32 N26 . -LOS H331 C31 . . -LOS C30 C31 C29 . -LOS H301 C30 . . -LOS H302 C30 . . -LOS C29 C30 C28 . -LOS H291 C29 . . -LOS H292 C29 . . -LOS C28 C29 C27 . -LOS H281 C28 . . -LOS H282 C28 . . -LOS C27 C28 H271 . -LOS H272 C27 . . -LOS H271 C27 . . -LOS N26 C31 . . -LOS N13 OS C8 . -LOS C12 N13 C11 . -LOS H121 C12 . . -LOS H122 C12 . . -LOS C11 C12 C10 . -LOS H111 C11 . . -LOS H112 C11 . . -LOS C10 C11 C9 . -LOS H101 C10 . . -LOS H102 C10 . . -LOS C9 C10 H91 . -LOS H92 C9 . . -LOS H91 C9 . . -LOS C8 N13 C7 . -LOS H88 C8 . . -LOS C7 C8 C6 . -LOS H77 C7 . . -LOS N2 C7 . . -LOS C6 C7 C5 . -LOS H61 C6 . . -LOS C5 C6 C4 . -LOS H51 C5 . . -LOS C4 C5 C3 . -LOS H41 C4 . . -LOS H42 C4 . . -LOS C3 C4 H31 . -LOS H32 C3 . . -LOS H31 C3 . END -LOS OS N2 . ADD -LOS OS N26 . ADD -LOS N2 C3 . ADD -LOS C8 C9 . ADD -LOS N26 C27 . ADD -LOS C32 C33 . ADD -LOS CG CD2 . ADD - loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id diff --git a/list/mon_lib_list.cif b/list/mon_lib_list.cif index a4fae5762c..de2f112aa9 100644 --- a/list/mon_lib_list.cif +++ b/list/mon_lib_list.cif @@ -35256,7 +35256,7 @@ A1LU6 A1LU6 "5-(3-azanyl-1~{H}-indazol-6-yl)-1-[(3-chlorophenyl)methyl]pyridin-2 82N 82N 'NICKEL IRON CLSUTER WITH CYANIDE BOUND' NON-POLYMER 6 6 '' 83L 83L '10,20-Diphenyl-5,15-diaza-porphyrin containing FE' NON-POLYMER 54 36 '' 84A 84A p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide NON-POLYMER 41 25 '' -85L 85L '[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold' NON-POLYMER 14 8 '' +85L 85L '[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold' peptide 14 8 '' 89R 89R 'fluorinated heme' NON-POLYMER 76 45 '' 8JU 8JU 8ju NON-POLYMER 1 1 '.' 8P8 8P8 8p8 NON-POLYMER 1 1 '.' diff --git a/r/RHL.cif b/r/RHL.cif index 28eebe2d3a..ad3a6e62b8 100644 --- a/r/RHL.cif +++ b/r/RHL.cif @@ -147,74 +147,6 @@ RHL RH1 N4 . ADD RHL N4 C11 . ADD RHL N6 C16 . ADD -loop_ -_chem_comp_tree.comp_id -_chem_comp_tree.atom_id -_chem_comp_tree.atom_back -_chem_comp_tree.atom_forward -_chem_comp_tree.connect_type -RHL O1 n/a C1 START -RHL C1 O1 C2 . -RHL N5 C1 C16 . -RHL C15 N5 N4 . -RHL C14 C15 C13 . -RHL H14 C14 . . -RHL C13 C14 C12 . -RHL H13 C13 . . -RHL C12 C13 C11 . -RHL H12 C12 . . -RHL C11 C12 H11 . -RHL H11 C11 . . -RHL N4 C15 . . -RHL C16 N5 C17 . -RHL C17 C16 C18 . -RHL H17 C17 . . -RHL C18 C17 C19 . -RHL H18 C18 . . -RHL C19 C18 C20 . -RHL H19 C19 . . -RHL C20 C19 N6 . -RHL H20 C20 . . -RHL N6 C20 RH1 . -RHL RH1 N6 . . -RHL C2 C1 C3 . -RHL H21 C2 . . -RHL H22 C2 . . -RHL C3 C2 C4 . -RHL H31 C3 . . -RHL H32 C3 . . -RHL C4 C3 C5 . -RHL H41 C4 . . -RHL H42 C4 . . -RHL C5 C4 C6 . -RHL H51 C5 . . -RHL H52 C5 . . -RHL C6 C5 C7 . -RHL H61 C6 . . -RHL H62 C6 . . -RHL C7 C6 C8 . -RHL H71 C7 . . -RHL H72 C7 . . -RHL C8 C7 C9 . -RHL H81 C8 . . -RHL H82 C8 . . -RHL C9 C8 CA . -RHL H91 C9 . . -RHL H92 C9 . . -RHL CA C9 CB . -RHL HA1 CA . . -RHL HA2 CA . . -RHL CB CA C01 . -RHL HB1 CB . . -RHL HB2 CB . . -RHL C01 CB H011 . -RHL H013 C01 . . -RHL H012 C01 . . -RHL H011 C01 . END -RHL RH1 N4 . ADD -RHL N4 C11 . ADD -RHL N6 C16 . ADD - loop_ _chem_comp_acedrg.comp_id _chem_comp_acedrg.atom_id